metabolite_name nist1 q3June2014_1a chearplasma_1a chearplasma_1b C-10XD5-S-00 C-10UP2-S-00 C-10UC1-S-00 C-10TR9-S-00 C-10YB9-S-00 C-JNZD2-S-00 C-10YL7-S-00 C-10Y08-S-00 C-10W67-S-00 C-10VK2-S-00 C-10X33-S-00 C-10WG0-S-00 C-10T52-S-00 C-10XE3-S-00 C-10XQ7-S-00 C-10V01-S-00 C-10VW6-S-00 C-10U28-S-00 C-10UD8-S-00 C-10TF5-S-00 C-10YX0-S-00 chearplasma_1c chearplasma_1d C-10XP9-S-00 C-10U36-S-00 C-10YM5-S-00 C-10T60-S-00 C-10TS6-S-00 C-10VA4-S-00 C-10VV8-S-00 C-10VL0-S-00 C-10V92-S-00 C-10TG3-S-00 C-10YW3-S-00 C-10WS3-S-00 C-10W75-S-00 C-10YA1-S-00 C-10Y16-S-00 C-10X41-S-00 C-10UY2-S-00 C-5GCF8-S-00 C-10UN6-S-00 C-10WH8-S-00 C-10WT1-S-00 chearplasma_1e chearplasma_1f q3June2014_1b q3June2014_2a chearplasma_2a chearplasma_2b C-10XC8-S-00 C-10U10-S-00 C-10VH9-S-00 C-10VJ4-S-00 C-10W42-S-00 C-10Y81-S-00 C-10UM9-S-00 C-10V76-S-00 C-10U02-S-00 C-10XB0-S-00 C-10UL1-S-00 C-10UX4-S-00 C-10XY9-S-00 C-10UW7-S-00 C-10W59-S-00 C-10WF2-S-00 C-10V84-S-00 C-10TE7-S-00 C-10YK9-S-00 C-10Z64-S-00 chearplasma_2c chearplasma_2d C-10TD9-S-00 C-10YJ1-S-00 C-10T45-S-00 C-10UB3-S-00 C-10VT2-S-00 C-10UA5-S-00 C-10X25-S-00 C-10YU7-S-00 C-10XM6-S-00 C-10XX1-S-00 C-10XN3-S-00 C-10X17-S-00 C-10Y99-S-00 C-10WE4-S-00 C-10WQ8-S-00 C-10VU0-S-00 C-10WR6-S-00 C-10Z56-S-00 C-10YV5-S-00 C-10T37-S-00 C-10TQ1-S-00 chearplasma_2e chearplasma_2f q3June2014_2b q3June2014_3a chearplasma_3a chearplasma_3b C-10V50-S-00 C-10YT9-S-00 C-10YS1-S-00 C-10VS4-S-00 C-10W34-S-00 C-10Z49-S-00 C-10WD6-S-00 C-10XV6-S-00 C-10WN4-S-00 C-10XW4-S-00 C-10VF3-S-00 C-10TN7-S-00 C-10U85-S-00 C-10V68-S-00 C-10X90-S-00 C-10W26-S-00 C-10UV9-S-00 C-10TY3-S-00 C-10XA2-S-00 C-10TC2-S-00 C-10Y73-S-00 chearplasma_3c C-10YH6-S-00 C-10VG1-S-00 C-10TB4-S-00 C-10TM0-S-00 C-10WC9-S-00 C-10XK0-S-00 C-10UK3-S-00 C-10T29-S-00 C-10WP0-S-00 C-10XL8-S-00 C-10UJ5-S-00 C-10VR7-S-00 C-10Y65-S-00 C-10UU1-S-00 C-10Z31-S-00 C-10WY0-S-00 C-10U93-S-00 C-10TX5-S-00 C-10T11-S-00 C-10X09-S-00 C-10YG8-S-00 chearplasma_3e chearplasma_3f q3June2014_3b q3June2014_4a chearplasma_4a chearplasma_4b C-10U69-S-00 C-10V35-S-00 C-10T94-S-00 C-10Y40-S-00 C-10W18-S-00 C-10YQ6-S-00 C-10YR4-S-00 C-10T03-S-00 C-10TL2-S-00 C-10WB1-S-00 C-10Z15-S-00 C-10WM7-S-00 C-10V43-S-00 C-10WX2-S-00 C-10TA6-S-00 C-10X82-S-00 C-10XH7-S-00 C-10W00-S-00 C-10WL9-S-00 C-10UG2-S-00 C-10TK4-S-00 chearplasma_4c chearplasma_4d C-10US5-S-00 C-10Z23-S-00 C-10SY4-S-00 C-10VE5-S-00 C-10TW8-S-00 C-10XJ2-S-00 C-10WW5-S-00 C-10X74-S-00 C-10UT3-S-00 C-10VP1-S-00 C-10XU8-S-00 C-10YE2-S-00 C-10UH0-S-00 C-10VD7-S-00 C-10Y57-S-00 C-10WA3-S-00 C-10XT0-S-00 C-10U77-S-00 C-10VQ9-S-00 C-10YF0-S-00 C-10TV0-S-00 chearplasma_4e chearplasma_4f q3June2014_4b q3June2014_5a chearplasma_5a chearplasma_5b C-10Y32-S-00 C-10WU9-S-00 C-10VX3-S-00 C-10Y24-S-00 C-10TH1-S-00 C-10W83-S-00 C-10XF1-S-00 C-10UQ0-S-00 C-10TU2-S-00 C-10TT4-S-00 C-10UE6-S-00 C-10WJ3-S-00 C-10YP8-S-00 C-10X58-S-00 C-10XG9-S-00 C-10T78-S-00 C-10YD4-S-00 C-10VY1-S-00 C-10V27-S-00 C-10TJ6-S-00 chearplasma_5c chearplasma_5d C-10WV7-S-00 C-10U51-S-00 C-10XR5-S-00 C-10YN2-S-00 C-10YY8-S-00 C-10VB2-S-00 C-10T86-S-00 C-10VC0-S-00 C-10YC7-S-00 C-10Z07-S-00 C-10VN5-S-00 C-10X66-S-00 C-10UF4-S-00 C-10U44-S-00 C-10UR8-S-00 C-10W91-S-00 C-10VM8-S-00 C-10WK1-S-00 C-10V19-S-00 chearplasma_5e chearplasma_5f q3June2014_5b nist2 metabolite_name chemical_ID Name Adduct MatchCategory InChiKey mz time MSIcategory Factors HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Quality Control HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control 85.0284_52.9 3629371.6 1041606.3 2690779.2 2235283.3 6627829.7 3001877.8 5508493.7 4301068.4 3131331.4 4861250.9 7632868.8 7302622.4 4660778.8 1267716.1 6372289.9 5768829.8 4656620.4 4242081.6 4976007.1 2938527 2517037.8 6369590.3 5550717.3 6200542.7 2071048.4 1275612 1850211 3268211.9 4490386 3010923.3 4067583.3 1185060.8 4725671.8 4697139.9 5635773.2 5094774.9 3831597.4 3216855.2 5033004.7 4698152.5 1677274.9 4356964.6 3665142.2 5219741.7 6898860.7 6359080.7 1853680.2 3433651.2 1549576.9 1588991 1374432.4 2312892.8 1245249 898439 4980831.7 2991497.1 5285551.1 3085755.2 4407724.6 6440307.5 2609659.8 6621852.6 4628448.1 6505897.7 5923520 5236005 428141.3 6039882.3 3380609.5 3048257.2 1175157.3 3522465.6 2283862 2717188.7 2203224.7 1721730.7 7185829 6060099.4 3799343.4 3647973 4382166.4 7618746.9 3967235.1 4951223.2 7481733.3 3598005.4 5544403.3 5607662.4 5388309.4 5353168.6 4528643 3491196.5 3275997.7 5088743.3 3946448.4 5932052.3 2484909.2 2020104.5 2948640.2 1853690.3 1529564.9 2102300.1 1053992.1 6009872.5 3200241.3 7330316.2 3737211.9 2825476.7 2834368.1 3746263.8 6261401.3 6283625.3 2924214 4733026.1 8690905.8 5896452.7 4473368.2 4912567.4 5211816.2 3852549.8 4181979 2836294.3 1810509.6 1929716.5 2895971.1 4032584.5 2723435.1 3899823.2 7150844.9 6548675.5 5803078.6 3416367.9 1050099.5 4466646.4 3084193.3 6676432.6 5822625.1 3871048 5688241.4 5453579.5 5658892.3 3707567.3 4185957.7 4888110.9 2612942.2 8072713 4716307.4 4255802.5 1823001.8 1543236 5349811.8 1372277.8 4631096.5 3707639.9 4664458.1 1623906.8 3262343.5 5495352.4 1395861.8 3029237.9 4389241.1 3491784.2 5501421.9 4980695.3 4186350.8 3472625.8 1981884.4 2736850.4 4859027.6 5914144.1 5865068.6 5721092.5 4630011.2 3493690.6 614240.8 6005959.3 3332096.2 6164597.4 4245088.2 3229671.6 1453449.5 4052596.1 4396638.2 2883835.8 5128647.6 3228136.3 10681557.2 4008994.5 7307245.6 1524502.4 3639052.2 4708346.4 4353068 4429597.3 6593109 5348584.3 2829148 1282768.8 2308235.7 2583662.6 922473.7 438854.7 3001847.6 3867463.4 6169237.1 5655330.6 5826061.6 5561162.6 7685943 4915611.2 4475986.1 4087435.5 3030532.9 5708537.8 2979577.5 5769550.2 5732534.5 7558183.7 2104595.5 3466533.8 4840829.7 3638265.6 3230722.6 3559427.6 3367175.8 4764613.2 4273009.4 6406804.7 6932902.7 4689966.4 6442158.6 2260497.6 3520168.5 5974102 2230342.1 3793010.7 1624413.7 6849517.6 4478265.4 1601313.1 3207285.2 1524674.5 3907583.8 2870058.9 2398303.1 647044.9 4430837.6 85.0284_52.9 C02648;C06144;C17601;C17602 4-Hydroxy-2-butynal;4-Hydroxybut-2-ynal;3-Butynoate;But-3-ynoate;2(5H)-Furanone;gamma-Crotonolactone;Butenolide;2(3H)-Furanone;alpha-Crotonolactone M+H;M+H;M+H;M+H Multiple NA;NA;InChIKey=VIHAEDVKXSOUAT-UHFFFAOYSA-N;NA 85.0284 52.9 3;3;3;3 85.0477_78.3 4571292.5 4122947.3 3830705.5 3644615.7 7824561 8059103.9 7843561.2 7528426 8729277.6 7691062.6 5211294.4 8034531.1 5231621.1 6375335.9 7314442.6 6500751.7 7124493.6 8109445.7 6895957.1 9061255.6 8392816 9823229.6 8017015.3 6165649.3 9556763 4259122.4 4009437.3 7302328.5 12604080.5 5595984.7 7794762.3 8190927.8 6227665.4 6558879.9 7266365.4 6140946.3 5787386.6 8774304.7 8120650.6 5867530.7 4747448.8 7737509.4 7112734.5 7315833.7 7880675.1 9320126.1 8279011.9 8129464.6 3669627.9 3403791 4609775 6071532.5 5760785 6965203.4 6714949.8 6086391 6565831.5 6885100.6 6475213.7 8269459.8 10078888.2 6917094.2 8067574.8 6730432.2 11044789.3 8888864.6 9901943.4 6990109.4 7631364.3 9802533.7 4604286.5 6981268.7 7070326.8 10867005 5085406.5 5282059.2 6238223.6 9453840.2 8105525.1 9280156 6839944.7 9782806.4 11568507.8 5082586.9 6400325.3 8905048.8 6656938 7455960.9 8072759.3 5746845.4 7874399 4450911.7 6726703.5 8588301.1 5324811.5 7658586.4 8410949.2 3203664.6 3157181 4328329.6 4379068.8 3151324.1 3268113.3 8090164.4 8770201.1 6280358.7 7291001.2 7176178.8 8410838.7 11345157.9 10044590.5 7781316.6 10450117 9990930.1 8572269 7416454.2 6160130.1 4334577.9 6804910 6941856.1 7231450.8 7254295.7 7303586.1 3651665.9 6235767.5 6453047 9537594.9 6958794.8 5034876.7 7804131.6 6039723.1 5640545.7 8373553.8 7420039.3 5976526.4 5244645.9 6495074 3643117.4 7713634.9 6875914 7992143.6 7046014.9 8145724.4 5802137.8 8447578.3 11489164.4 6521388.3 6409032.8 8275050.4 4661759.2 7121993.7 1998825.4 7452640.7 4363119.2 7337721 4602731.3 6422785.2 5245835.8 4487106.9 7635288.7 7876541.5 8695150.2 4680970.3 5484123.4 6012190.1 11615047.4 6884211 6880543.6 7066138.3 8905960.2 6198668.8 7945718.5 7240605 7063474.3 2654340 5661248.4 6492971.9 11033363.3 8433983.2 10682637.3 7797543.1 7634086.4 6253722.7 6510202.8 7452080.5 5894204.3 8195954.1 6666524.1 9302707.9 6177131.1 7283375.4 6623408.2 7473876.1 8337731.3 8007084.9 9291698.9 5621953.4 3817387 4369688.6 4648474 4149406.5 4254876.3 8854893.8 5490470.2 8367242.6 8730996.1 9054974.3 9382974.9 9559072.7 4847773.4 8927565.8 8855423.6 9501904.3 9505020.8 8355305.5 9685167.9 9960138.3 7312006.4 6601812 8471335.2 7901671 10265234.9 4320405 4653949.9 6868226 9000546.4 6894320.6 7235698.4 5504024.3 7764987.1 7233318.6 7217008.4 6138603.9 4493535.2 6915034.4 6508245.3 6501458.2 8295127.5 4707848 7510431.8 6052239.4 6981623.4 6028379.5 3617762.3 3422581.3 3391787.5 5544547 85.0477_78.3 - - - - - 85.0477 78.3 4 85.0523_78.2 1070878.9 958316.7 1376651 802697.9 1081318.1 1325650 1101398.6 1202474.5 1507932.7 1220042.1 668892.5 1284257.1 896104.3 734138.6 1003774 971417.6 993820 1238072.2 1028440.7 1192364.6 1062858.6 1309206.2 1064301 609234.5 1257086.8 592573.9 2244041.5 1038298.7 1455502.3 817499.4 1117980 1184507.9 929188.3 1286814.8 1082885.4 946053.4 777457.8 1404249.8 1361358.6 941601.9 583257.6 1275700.9 1056567.6 1229126 1143303.9 1334801.6 1289185.4 951167.7 493857.2 493745.4 1341824.8 0 0 1698900.6 944118 972939 1015674.2 1154817.1 1010715.4 1209286.8 1758409.6 839564 867576 861238 1754532.2 1158769.4 1539884.9 1013929.8 1051308.5 1537409.2 573562.5 1060297.9 1019155.3 1447991.1 0 0 864300.8 1522524.2 1135435.8 1122120.5 925973.1 1700837.3 1612281.5 809924.1 953827.4 1152748.5 995455.4 1190718.3 1167195.5 892652.9 1259356.3 717378.2 1119663.3 1194527.1 883294.7 971951.4 1454496.2 0 476328.7 0 0 1518928 406156.9 1208988.1 1454329.7 884698.5 947860 1149858.1 1118213.1 1465060.7 1559985.7 1261781.5 1365731.3 1662581.8 1101074 1055718.8 950780.8 674449.5 1094786.1 971089.2 1040535.8 839045.1 993739.2 540228.4 1070948.5 994186.5 2049248.2 1079380.5 613603.7 1143105.7 817972 750731.1 1372592.3 1097406.9 936259.7 955882.7 1002230.6 0 1184438.1 1169348 1075511.2 954739.9 1060277.3 1187241.7 1139888.6 1675080.5 0 1007416.9 0 1215268 484714.8 250962.7 1094093.6 552994 1285940.6 1469294.7 1142652.1 1109563.7 614082.8 1379097.5 1056206.1 1249887.6 762559.9 859901.4 927160.1 1672033.2 1129762.7 951281.8 789841.6 1267932.1 927743.6 1144722.6 1196913.6 0 481868.5 1033116.9 968213.6 1324910.1 1131342.7 1296501.9 976250.9 1139989.5 741119.9 907961.8 1204288.2 824730.4 1351451.4 1125414.2 1201726 856229.1 1041733.5 1731604 1179457.4 1364971.9 971755.1 1334685.9 1603871.5 0 0 0 699310.9 0 1319744.4 716091.1 1495813 1127046.5 1238618.9 1376270.7 1188835 633043 1483221.5 1382207.7 1212374.4 1538630 1176876.1 1326852.2 1508232.8 1038044.2 792010.5 1433837.3 824906.9 1652282.1 0 1680154.3 1083210.3 1318629.5 1153941.6 938889.2 873981.8 1213028.5 1207060.6 1158519 947482.2 555900.7 0 834518.2 990382.2 963207.5 664842 1083858.5 895589.9 899947.9 1195410.6 0 389263.4 1610727.6 794362.2 85.0523_78.2 - - - - - 85.0523 78.2 4 85.076_81.3 2947236.3 2081462.9 2676768.6 2209460.3 1067048.4 1967685.3 2239392.8 1795308 1631834.7 1232294.1 2220654.3 1267146 819159.8 1684687.4 1310840 1256974.5 2623486.9 815534.7 3063211 2525544.5 1861413.8 2536736.5 1873968.5 2948377.8 1740958.7 2756230 2523984 1596536.6 2917764.7 2811659 3017490.9 2116329.4 1911855.5 1339244 2482846.4 1891415.9 2707578.9 1569094.6 3235013.3 1033609.5 1187098.2 1384552.9 1088510.2 1953444.6 1970610 3088969.6 1976975.8 2934718.7 2251549.9 1900351.2 2075632.8 2490604 4121444.3 4079791.6 1396888.9 1332384.8 2195811.7 2301330 956039.1 1756839.8 1923393.2 3770111.8 1653134.2 1425083.7 2009449.8 2874872.5 2982443.6 2558294.2 1517995.2 2343203.3 2241321.6 1436543.6 1777454.9 2391156.1 3049878.7 2656309.3 1736302.4 2070060.8 1882596.3 2068014.7 2028947.9 2188756.8 2473468.3 1546479.5 1801102.7 3334944.2 1727280.6 1663369.5 1821464.2 1434927.1 1523205.8 1533879.9 736836.9 2052114.7 1663217.1 2043653 1649011.2 1911003.4 1932753.5 2148053 1834982.8 1739270.7 1701408.7 1976682.2 2064523.6 1610690.6 1662693.2 1540323.4 1748413.2 3348126.9 2242302.9 2339272.6 2410523.5 1962893.4 2454881.2 1730145.7 2369133.9 2264062.4 1550347 1772576.9 1335541.7 3346276.3 2042787.2 2313092.2 2111143.6 983705.9 1572654.5 2325986 1597911.6 2717412.8 1587451.3 1575291.8 2038078.9 2409228.6 1705734.3 1695583.8 2121952.5 3778266.1 2398744.9 1806836.8 2043363.9 1628384.6 1705370.6 1594516.6 2027324.7 1589344 3467447.3 3701994.5 4593014 2287284.7 4204141 657912.7 1155175.5 1084002.3 1287210.2 1097664.8 1811954.7 1994284.3 1407646.5 2119426.9 1594229.6 1730856.1 1399971 1888879.8 1606537.8 2119375.2 1689596.9 1643279.6 2949218.9 2847524.4 2490548.6 2328260 1424138.5 3560625.4 1062358.6 2374881.9 2372181.3 2921001.6 2658883 2675037.2 2624308.2 1367991.1 1578560.3 2308236.7 3149365.4 1757954.9 2171688.3 2075484.6 2157389.9 1457516.4 1861179 2451894.3 1575931.1 3262513.7 2081618.3 2312909.5 2473314.9 1973218.2 2210634.7 2154521.3 2012992.4 2212234.5 2350087.8 1925916.8 2573723.3 2308216 1919547.6 2584267.8 2842445.6 1324636.8 1745605.1 2102809.9 1980633.7 3494902.6 3299892.6 3275898.9 2519315.4 1455697.9 1954003.7 2361206.3 2469563.3 2197635 2494168.7 2642499.3 1886803.7 2760746.3 3102811.1 2815147.8 2176723.9 1466565.8 1314299.4 399487 1598801.3 1818643.7 3671145.8 2288384.3 1393601.5 2222751.9 1192227.7 1570166.7 1420167.4 2075844.7 1619445 1235223.9 1236284.2 1051455.5 1814625.9 85.076_81.3 C07973;C08303;C11687;C14422;C19907 Piperazine;Diethylenediamine;Galegine;Aziridine;N-Nitrosodiethylamine;NDEA;Diethylnitrosamine;Pyrrole M+2ACN+2H;M+ACN+2H;M+ACN+H;M+H-H2O;M+NH4 Multiple InChIKey=GLUUGHFHXGJENI-UHFFFAOYSA-N;NA;NA;InChIKey=HPNMFZURTQLUMO-UHFFFAOYSA-N;InChIKey=KAESVJOAVNADME-UHFFFAOYSA-N 85.076 81.3 4;4;4;4;4 85.0778_88.7 180136472.7 70968261.3 76929197.8 79091621.5 151272381.4 73061116.3 69254094.7 61385240.5 64186646.2 67068051.8 68745247.8 64405386 82947895.5 67735669.2 73084763.4 62344118.1 72045954.7 73176468.2 56548613.4 79675855 70769938.5 78030038 80850225.8 77642277.3 80213723.1 58606425.2 60005907.9 82209811.4 108157572.2 84968721.6 73204449.2 85060494.2 56380484.9 67184360.6 75880825.9 64606337.7 60063391.5 74396075.5 60394471.3 72737534 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5423974.6 5821154.5 1908882.7 11886995.8 5312078 8215327.6 3635788.6 0 2484333.3 3083728.7 11222332.9 9659653 4926798.2 4017564.8 9440052.2 2385551.5 5406165.3 2298176.5 4153625.5 4816051.9 2377793.8 2151733 7310824.4 0 2684075.9 6601819.9 3611341.5 11223450.8 3094192.5 0 7407072.4 7463333.6 7692646.1 15018872.8 0 0 4431034.2 1446244.9 7537116 3988013.4 6518442.4 5655221.3 11271066.9 1972175 4728267.1 4995142.9 11100791.4 5263822.3 0 5474974.2 7740393.5 7588145.9 0 7264489.2 5991730.2 5072784.8 5046461.9 8966880 0 3022421.1 4238362.6 2099279.4 4442873.4 4158939.2 0 2570987.7 1963579.3 2117395.3 8054521.5 9686583.4 4483563.3 1541950.4 8181759.5 6858770.6 14324331.3 6324313.4 2668816.2 975950.7 6098995.7 9098687.8 1588270.9 2992525.6 4083523.3 8693037.6 2695857.3 6484093.2 8502609.9 5176638.3 10330146.4 4456291.4 5453444.4 1087508.2 4356307 5527406.5 3193007.8 9674204.4 7181525.5 2976194.6 3871790 6595128.6 8719615.3 8720331.7 4766838.6 721923.1 0 4271392.7 5541412.2 6863459.2 5461099.6 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4217654.2 5904707.4 5378412.2 5596375.9 5898350 6098418.8 4984402.8 3439268.8 7624074.8 10229906.7 5949299.2 15459693.6 14645486.9 12741901.1 10992382.2 6093786.2 5406304.1 6142111.3 6495274.9 6135228.2 4544129.7 5016731 3611674.2 4700238.7 5069896 5953459.2 5860010.3 3089258.2 5174589.5 6230714.3 6623328.5 5667292.5 5691200.1 5083499.8 4296648.1 11957013.4 13488114.3 6388276.3 5586961.5 5404478.2 5600419.3 4870802 4381498.2 5954213 5189913.8 6391840.3 5988813.3 6185688.9 6157925.5 5848842.5 6978621 4893560.7 5606485 6557250.9 4586074.8 5881565.1 8453185.5 8068788.5 6126888.4 5504355.3 85.5155_119.1 - - - - - 85.5155 119.1 4 85.5155_290.5 1900220.5 1699218.7 1689681.8 1271053.6 2262967.4 1606609.9 1162337 1765903.8 1672427.7 1570675.3 1347314.3 1449509.3 1982792.8 1625756.2 1705441.8 1832419.4 1736128.4 1487492.8 1629603.2 2209046.9 1403778.8 1692008.1 1497886.9 2295952.9 1172866.6 1836997.9 2412363 1672017 1826850.8 1543303.8 2056944.2 1879702.9 1890086.3 1520965.1 1846650 1432024.2 2147351 2202908.9 2370055.7 1572113.7 1955589.1 2171823.5 1547098.3 2020901.1 1947270.4 1241546.3 1578708.4 2066558.1 2489812.5 2324601.1 2376898.4 2529462.1 2563967.7 2292190 1761813 2189310.5 1740540.5 1541603.7 2083128 1947120.5 1277461.2 1963140.5 1832505.6 1874395.1 1622502.9 2052126.9 1970132.3 2227027.6 2080005.1 1970446.1 1599673.1 1887796.1 1669118.3 1859711 1345612 1701694 1750059.2 1498435.6 1403427.9 1742822.7 1210901.7 1197698.7 1009749.3 1962965.7 2078563.8 1637631 1863740.4 2281494.1 1653452 2076886.5 1046430 1931086.3 1784576.8 1832600.4 2033275.5 1451037.6 2079394.8 1803299.1 1437343.2 2008032.4 1704932.1 2006643.9 2191942.9 2115535 1253689.1 1638372.9 2004490.9 1505260.6 1753129 2062482.1 1524767.2 886753.6 1545341.9 1951109.5 1895824.3 1747249.1 1621575.2 1559298.5 2024189.2 2201242.1 2343368.6 1476930.7 2105569.8 2000382.8 1758018 2116087 1628575.5 1965929 2136536.9 1808329.3 2511606.6 2387736.1 2290257.9 1701453.2 2130598.9 1560499 1942613.6 1550887.1 2372016.4 1256855.2 1482419.9 2009866.4 1440413.5 1754935.2 1856879.1 1542394.1 1845717 1471658.7 2035963.6 1575304.1 2139937.5 1874809.1 1474591.6 2215009.8 1597115.5 2268462.5 1413423.7 2175934 2100598.6 2095396.7 2279527.4 1877947.1 1954523.3 2680254.2 2161294.2 1866092.1 2179723.4 1854232.3 2452442.6 1449109.2 2132798.2 1300821.4 1464168.2 2200472 2103391.4 1977688.9 1610739.2 2255033.8 1860283 1519499.3 2110464.4 1540983.8 2207349.6 1859472.8 1632064.4 1377844.5 1253093.3 2139744.9 1508860 1968762.2 1645399.4 1843567.6 2220252.2 2056615.3 1553068.6 1703219.9 1927922.3 1585757.9 2076091.3 2107747.9 1841647.8 2337946 2250395.9 1595370.7 2252434.9 2210006.5 1976788.2 2183690.7 2034448.5 2248676.9 2274585.2 1782375.2 1946231.5 1958781.8 1911425 2019150.9 2036530.5 1894077.1 1835943.5 1850337.2 2254414.5 1715985.9 1502610.5 2253192.3 1964358.5 1543050.1 1309984.8 1918820 1979317.1 1885029.6 1754485.5 1448162.2 1782300.9 1936936.6 1864455.3 2095390.6 1998702.6 1554611 1169988.4 1273425.4 1422655.6 1875849.9 1863967.7 1089417.3 1156028.9 1271361.2 1377105.6 85.5155_290.5 - - - - - 85.5155 290.5 4 86.06_240.5 4252087.8 4807709.9 4883784.4 3337829.9 4816569.9 3152674.8 6574476.2 4057348.2 5153742.5 3251304.8 2233241.4 4505858.4 4685296.1 3250770.7 1958114.5 4537545.7 3591374.3 2543658.6 3786544.4 1726412.1 3867520.7 3624111.1 2849752 2485343.2 4064493 3643940.3 3874813.1 2718294.6 1306460.3 1885553 3090497 3197870.5 2245809.2 3292939.5 1848264.9 3780598.7 1415949.2 3263511.5 2637263.6 1487785.5 5381159.8 2400003.3 3064136.8 2647054.7 1820446.2 3491271.5 2462153.7 4967518.8 3324734.6 1733084.5 2652852 3080354.9 2867509 2910019 3579222.8 1202004.8 3936390.4 2219712.7 2774213.9 1949912.7 2546401.4 3631630.9 2959912.2 3712963.1 1972746.7 2663997.6 981019.7 3836015.5 1428623.9 4257066.4 2866431.7 6017020.5 2802396.5 2988704.3 2183323.7 4573595.8 3242277.1 4356851.4 5276164.6 3037716.1 2726326.6 3692281.6 5390418.2 3876077.6 3556518 1357465.3 6180659.6 3098576.2 3753982.9 3410377.8 3160912.6 2575093 3027786.3 2953774.5 1853701.2 5459719.3 2989746.8 3040524.5 3784618.7 4242441.6 5143989.7 4221846 4663689.7 4576802.2 6109032.2 8310112.1 4527392.8 3080471.8 2822213.8 2286285.5 2061410.3 3659124.6 4222817.9 2235207.5 2862524.4 2389029.8 3000365.2 2647520 2319774.8 2702378.4 3176855.8 2464970.7 2680512.5 2165553.2 2298024.6 3031622.4 3733255.8 3252411.3 2964469.6 2539142.2 2811671.5 2179576.9 2846787.4 3679813.7 3294326.6 1775754.2 3572869.6 1833485.7 3404487.8 2873349.8 2612586.5 3982064.4 2519070.9 1798953.6 3565486.1 2974949.7 3401753.4 2729044.2 2766549.8 3828675.3 1695179.7 2351192.3 3916366.5 3331202.9 2036379.7 4261836.2 1478831 5054718.8 3043221.1 2107781 3708088.5 3639665.1 3410664.2 2802894.1 3052182 1278676.5 3284873.5 2746947.6 2734762.1 3032705.2 4214877.4 1771023.2 2031600.7 3856537.3 2322868.2 2249057.5 3698705.2 2515222.6 2304064.9 4134425.2 871543 3470324.5 2834885.9 3653833.4 3663605.9 2302478.8 5029764.3 2461752.4 6980924.6 2234370 4107792.9 5294161.3 3259107.8 3287085.9 4343674.5 2726073 2322903.9 5228340.2 3551494.7 1276534.8 2775605.6 2318545.2 3043760.9 3281210 3181831.9 5715644.8 2859593 2299155.4 2708822.8 2225882.2 3875894.3 5682963.5 4335680.1 2231535.5 3225130.9 3240444.9 4953378.4 6133470 1374124.7 2585858.1 3479150.7 4983537.2 5525559.6 1300384.9 4148172.8 3292596 3533598.7 2380268.4 2953168.7 2423264.4 3779549.8 2805026.5 2421530.5 2811758.6 1461328.6 4032529.5 1983683.2 4927141.3 3260444.6 2471910 3226533.2 3566317.4 4523565.8 3023411.7 4188035.7 2981838 4833048.6 86.06_240.5 C02659 Acetone cyanohydrin;alpha-Hydroxyisobutyronitrile;2-Hydroxy-2-methylpropanenitrile;2-Methyllactonitrile;Acetone cyanhydrin;2-Hydroxyisobutyronitrile M+H Multiple NA 86.06 240.5 3 86.06_50.6 10582388.9 9546894.6 10215777 9327950.9 7832398.2 8664636.8 7917584.6 9937006.5 8920580.7 6971861.2 10435398.8 7031975.4 8390722.5 5940044.3 6379794.8 5747758.8 7717784.4 8316620.6 8689295.8 8342460.5 6127696.6 10487863.8 6372437 5754844.4 14105644.4 9874513.4 11594171.8 15620233.6 14257510.7 9639686.6 8846212.2 9640105.6 7018442.4 5772429.5 7360691.6 6636138.8 5098533.4 13560286 12368052.2 7945859.8 5090866.7 3860312.6 5074655.1 7318705.3 8686632.9 13538753.8 7013303.2 12586724.2 8151836.5 11253510.8 11427721.4 10996694.7 10368100.7 11883310.5 9015590.1 5975999.7 16198947.8 16320918.4 6570921.7 9134921.2 10529202.6 9027643.7 7429352.1 7399557.1 11418758.2 13901442.8 9813124 9503753.9 7939376.3 8283443.3 7000454 5933634.5 8215127.3 11256714.8 10663030.5 10567065.4 5570177.2 10536460.2 8061014.8 16212261.8 8431419.6 15969111.2 7195199.7 9309270.4 7265835.4 9356065.4 7404184.4 6448298.6 9800587.7 5748480.5 7289934.2 7021059.2 7926143.5 10277421.8 9991930.5 7121212 4980893 8000136.6 7160500.7 9255186 8806139.5 9762137.9 8576841.6 8789608.7 9047275.8 8992163.1 9365348.3 9292253.8 7638924.4 13719290.5 10815351.1 11894694.6 13054111.5 7622821.3 5833090.9 10679752 6172501.2 5503764.9 10167959 7416534.8 6324626.2 8055748.1 10106355 8688157.6 6782855.8 6280466.9 5892648.9 10262429.7 3414882.4 12174442.5 5965145.1 8588655.7 13335254.9 13787931.5 6308922.5 7563607.9 6186812.7 3406310.2 9773718.3 7964667.4 8565766.7 11531275.5 6568173.7 9517942.9 9735562.7 7137145 14665423.3 11833459.4 14900097 10407239 13393017.6 3291421 10580640.3 4496197.2 5435518.3 7128495.3 5518012.2 8788168.3 10824429.3 8229418.2 12369606.9 7788453.4 6463055.1 9616485.4 6919716.1 9992993.7 5424994.7 5053988.5 6197300.7 6842303.7 7420265.3 10449750.5 11141655.6 11611142.2 5425850.6 8675970.1 10570722.5 10190463.9 12316384.6 8623420.3 10517095.7 9905972.6 6149699.4 9433831 7379911.1 15504084.3 9110559.1 6289742.9 11607331.9 8487843.4 5938543.6 15580168.5 11071994.3 11198635.9 9600747.4 5468687.6 10104317.5 7109997.4 9374813.3 9939450.5 8566438.8 8720152 8866171.4 5138267.2 8674667 10546113.8 7539765.3 11374956 10789833 7637146.1 10666939.6 9387677 18080658.5 10068745.8 10220906.6 4930645.6 12923032.1 11035188 8188384.8 8785260.8 8381540.8 10182134.4 9114270 11435465.5 6770858 12730707.3 6844963.7 7730825.9 7422568.2 8861737.1 11827508.4 7214331.6 7319017.1 5318685.3 6812083.6 1802370.5 14591503.6 8901614 7000149.3 9377602.1 8923099.6 6146029.1 6386207.6 7069201.5 7258084.6 7358613.9 10758043.8 86.06_50.6 C02659 Acetone cyanohydrin;alpha-Hydroxyisobutyronitrile;2-Hydroxy-2-methylpropanenitrile;2-Methyllactonitrile;Acetone cyanhydrin;2-Hydroxyisobutyronitrile M+H Multiple NA 86.06 50.6 3 86.0811_97 20511678.5 7576008 8730061.1 8563252 15878221.6 8332648.4 7904196.7 7114767.6 7408411 7596072.4 7640335.4 7607087 9228357.2 7777761.4 8146048 6973250.2 8773592.3 7857677.7 6435494.6 9386746.1 8166958.7 8203844.7 8600264.1 8978744.6 8540514.8 6769514.5 6795746.3 8738987.4 11985959.7 8793375 7766223.9 9078239.5 6603364.3 7384313 7891476 6993107.7 6774225.4 7795762.3 6572391 8041661.4 11223612.2 6869115.4 8050150.9 17369159.9 14616090.9 16543623.3 21405263.4 16692387.9 6107235.3 5791365 19267360.8 15708930.1 14396420.5 13754662 8530730.1 10374296.2 8180030.1 7781383.5 13259238.3 9729369.8 9703529.8 12171935.8 13422097.9 8703385.3 11364014.9 11676182.6 10397091.9 12155842 14813566.9 16575492.5 6348534.5 6544169.8 10059260.9 15459514.1 10775410.8 10643356.9 10279408.7 13647197.5 10462913.6 13400254.6 10886713.9 18345131.1 18941852.3 9732501.9 7909731.3 8753678.4 6709855.6 11083467.9 8113067.3 5005549.8 8698655.8 5020237.3 4597653.1 7189224.8 9305308.4 7823804.6 8397208.3 2556006.5 2665100.5 7829644.8 9333597 6599365.7 6321614.8 7091039.3 10729058 9343960.4 11113537 9403421 10599921.1 11358388.4 12255854.9 11751273.8 11590615.4 11206235.1 11298795.3 9448327.3 8208923.8 7609900.2 7796119.5 8185551.4 7904791.5 8452002.7 7469942 6759514.4 8630622.1 9058882.4 13181211.3 9003485.5 7557723.5 9208352.1 8370998.8 7796181.4 9389063.9 8748696.3 9339522.3 5852966.8 6822174.3 33471340.8 7053876.3 15062606.2 9939569.2 7090412 10316128.5 7373009.7 8647618.5 9782315.4 9748682.5 9870385.2 15584134.9 12794216.9 15257666.6 372201.8 4376644.6 3829928.4 12268107.3 1207051.3 7143270.3 6770865.5 8691501.9 11810391.5 8764431.2 10363696.7 7925425.8 6661031.4 4766824.6 13078542.9 9568252 8254483 4367827 11793677.3 11804715.3 10864099.5 8854297.8 13208792.4 1346047 10389879.5 13094391.3 12271853.3 9298366.4 16169815.6 13701481 9885615.8 7265060.4 10638631.2 12203591.9 11073569.1 11214771.1 9369828.8 18215260.9 11762330.3 10539042.1 12398188.5 11863530.4 9767601.5 7386876.7 10885673.2 8430442.2 6395589.8 9787068.8 9560082.6 6014815 5226378.3 12762539.9 8165499.4 13623465 11339148.8 14359375.1 12287013.3 12844398.6 12101394.3 15206147.2 12415260 11879812.6 14595244.9 14612738.5 15018815.4 11727831.5 11528491.1 11492133.2 10545312.6 12133430.7 13275365.6 7691485.5 7754093.8 15820278.9 12709508.3 10307370.6 12745171 9029450.3 11045110.2 7520607.6 7278252.3 6620904.1 7619559.9 0 8093926.5 5906285 8247651.5 5751458.7 7793280.6 6182864.4 3976288.4 6980184.6 2233717.2 1734813.6 4244378.6 6622890.3 86.0811_97 - - - - - 86.0811 97 4 86.0817_45.1 3307917.6 3927167.5 3351870.9 3594061.9 6558447 4467871.8 3776420.7 9023233 4115137.5 5186716.9 4090609 3819525.9 5377015.2 4258866.8 3690147 3229804.5 3371001.8 6234274.2 4222626.4 3772580.6 4012889.9 4315993 2997778.4 3426281.3 3245463.5 2970576.2 2977807.6 3905131.4 4860733.6 3626078.4 3827647.6 5382297.6 3093637.9 3262910.8 5239232 3013688.7 3794733.3 2938373.5 3948810.7 8063425.3 2551318.1 3664853.9 3764453.3 3192639.1 4694319.5 4047742.2 3967013.5 3260223.4 2816902.9 2856254.1 3444704.7 4541086.3 3689990.4 3661410.7 4683748.9 3443109.3 3558683.7 4273253.2 3195549 5394737.7 6227906.8 7807065.9 3463395.9 4454573.7 6214431 5245468.1 3462682.1 3745129.2 3047195.3 4044919.7 7069675.5 3622416.1 3693942.7 3024665.3 3606129 3326953 3055884.4 4501373.7 3331923.7 3991750.5 2835099.6 4032255.4 7116167.1 2903903.8 3851243 3697890.1 3530093.7 3236862.7 4938604.7 2524765.9 3389849.4 2757811.1 3212273.2 2612857.4 3647517 3446652.1 0 3029670.1 2908027.4 4194619.5 0 3160472.1 3188943.8 0 3740173 2964294.1 4844216.2 5429171.9 3385986.9 6468074.1 4860651.3 5249012.5 5130315.5 5172097.2 4565499.2 3659576.7 3073826.1 4427889.4 4304296.3 2685336.5 3033350.3 5319155.2 3747997.6 3176297.8 4581224.2 3563005.4 5841704 3318135.9 2907440.9 3899029.4 2861727.5 3653537.5 4476148.1 5414338.1 2507818.1 2520665.4 3070301.4 0 2387114.7 2190960.8 4421791.8 4148059.6 3857880.7 2374291.9 4121274 5555247 6535418 6971239.7 6111017.1 4450883.1 4585173.4 1289839.7 4612089.1 3818895.5 2749192.7 3268569.8 2967271.3 3758173.8 3661542.7 3807442.9 5291527.2 6896238.2 3132795.4 4452082.3 5239100.6 5205186.6 2741010.6 4045219.4 4201470.8 2605826.3 2974678.4 5568937.6 3896352.5 5560100.8 1872692.8 2707837.9 3576628.6 4075015 5158360.8 4330933 5211916.3 3564606 2600284.6 3155731.8 5053970.2 4478621.6 4311638.5 8169409.7 4453322.5 3997609.8 6487742.4 4088358.3 4568527.5 4365130.2 5073706.5 3681384.5 4862465.4 3178487.3 5029071.2 4373055.8 3421922.5 4638168.8 4339714 3519349.6 5098373.4 4587624.9 5443357.4 4805538.7 3787882.3 4100692.2 3235110.2 5178465.5 4345885.8 4262931.8 5357816.7 3794983.3 5126001.7 3394088.2 3622199.4 5772657.1 6044407.8 5339371.5 5107291.6 4908123.9 3560744 6133951.4 3911684.1 3883387.4 2598769.5 3516900.7 0 0 2651421.4 2480425.8 0 2207349.7 2519866.3 4032315.7 2836021.9 3523004.9 3588773.6 3684771.4 8044358 2164081.9 2294259.8 3039065.5 2524864.4 86.0817_45.1 - - - - - 86.0817 45.1 4 86.0914_45.3 3361171.2 4154641.9 3082468.8 3749368.6 3883177.8 4543809.7 3904558.5 4465446.6 4596706.7 5567866.2 3833743 3308526.8 5082935.2 4476561.6 3193774.8 2800491.2 3783110.6 3071549.5 4268254.1 3898080.8 4653563.7 4294969.1 3086284.9 2163119.2 3179955.9 2772980.6 3471717.3 3333777.5 5098849.6 3937845.2 3922227.6 5132950.3 3984463 3852544 6891203.7 2624808.3 4871698.8 2965678.3 5039842.4 8318010.4 2573515.2 4533691.7 4134618.5 3371465.7 4970326.8 4164458.8 3862598.8 3427638 2975924 2944156.1 4333769.8 4286084.8 4484041.9 3549485.7 4871091.1 3362117.4 3746036.6 3816852.4 2988826.9 5554653.7 5689275 6831131.2 3873598 4234366 5532514.1 5554354.3 3217809.5 3029113.5 3425095.7 3310566 7108660.9 3293567.2 3326095.2 3388977.2 3684628 3463146 3484069.7 4970186.8 3613621.1 4265955.7 2857652 4058868.8 5950309.5 3299090.9 4611537.5 3846349.9 4185479.9 3821021.6 5659292.6 2862530.1 4191502.3 2597797.6 3175383.3 2266931.9 3610885 3078747.5 4054580 3092951.2 3067846.9 4306125.1 4299585.5 3175212.6 2937584.9 2905117.5 3279483 2681484.7 4452831.9 4833435.9 2989383.1 5539477 4647134.1 5063879.6 4089467.3 3709494.6 3687736 3381451.8 3043033 4267335.1 3100541.8 2821241.2 2904574.3 6147550.6 4388284.8 3505289.5 4324015.8 4319923.4 6315331.4 3392828.8 3128902.5 4391235.2 2849040.8 3635976.2 3813415.3 5621301.2 3016758.6 2919696.9 3618079.1 0 2804631.5 5364897.5 4552576.9 4021312.4 3946352.8 2609410.4 3824298.2 5831615 4282439.2 5582694.2 7051052.8 4604069.6 4610525.2 1539059.1 4653205.1 3869268.2 3810001.9 2938808.1 2917942.2 3524521 3376395.3 3833849.2 4110875.1 5304456.2 2716336.3 2962294.2 4383567 6578804.5 2894924.5 3223811.3 3817159.3 2797290.1 2992283.9 5715260.1 4589482.9 4680554.9 2094571.6 2964196.8 3318811.1 4062200.7 5425355.3 4425681.2 5841116.5 3503216.7 2818734.2 3616099.3 5125031.1 4583139.8 4929982.6 6083685.5 5797134.7 4293043.3 5184309 4666167.9 4788352.4 5011485.7 5245608.7 3908580.8 4396048.7 3482707.5 3871159.1 3939113.1 3178092.5 3393534 5072892.2 3808094.6 4301044.3 4763589.5 5068811.7 4197968.9 3325461 3528281.1 3372990.3 2726021.2 4645792.7 4049630.9 5211858.7 3064157.8 4006963.2 3759347.7 3071126.3 4358391.7 3516472.7 5340455.2 3209261.6 3630446.1 4158308.1 6259565.3 4123841.5 4884704.4 2855699.3 7538331.5 3617567.6 5093917.6 2251905.5 2909798.8 0 3120137.2 6506004 5557496.4 3782208.2 4265592.3 4228144.2 4279767.3 5233590.2 2513023.1 2538425.1 3802370 3045658.4 86.0914_45.3 C01875 2-Undecanone;Undecan-2-one;Methyl nonyl ketone;2-Hendecanone M+2H Unique InChIKey=KYWIYKKSMDLRDC-UHFFFAOYSA-N 86.0914 45.3 4 86.0964_39.7 881010331.8 1147595714 892373470.5 906284926.6 1564970046 1310149466 1016964985 1679855521 1292669363 1752720758 1176244367 1127410420 1463472661 1247646228 1014551415 1035730077 1068299133 1775850785 1360635471 1095634748 1234348857 1387887675 889515630.3 1097427367 952413578.8 900001772.8 880292425.8 1250182681 1593245034 1215906487 1362645440 1626576807 1057620960 1014431872 1775584114 918438431 1180796223 864606382.6 1277594518 1834789228 701371139.8 1197795989 1164178368 983123421.4 1501942423 1288863652 1192606127 1090329372 827626646.3 828545523.3 1190831989 1338408611 1144423068 1134991101 1377198965 1088747196 1138510554 1302101668 1005119380 1506550746 1731141266 2195488799 1119519744 1314097817 1700202787 1512291108 1152769836 1113455415 1161089295 1253054546 2091391156 1100239078 1127348091 1009990032 1042496458 1058894993 945251509.8 1341467771 1098724749 1249383127 944781582.7 1188469794 1610805812 919778120.9 1193362049 1111114038 1183903084 1087097218 1477889121 895173000.6 1064806267 888932186.3 969112299.1 807871577 1123418628 1049993225 1340757058 868823475.4 863439130.7 1177711477 1246304718 968847388.8 924367215.4 913941592.3 1034334513 879097319 1432022064 1432329875 919091769.8 1633166755 1274096746 1526104918 1383968237 1257754285 1347442085 1028635295 960562144.6 1254405954 1161015571 939415482.7 1172254750 1648780302 1178045563 968437126 1381810632 1190390728 1314684968 1122475461 955560618 1301328086 942158429.5 1304457938 1376383317 1766100516 921272152.7 961711317 1149065583 266508737.8 896638911.5 801444243.2 1321393685 1176157951 1323162174 858348619 1264670385 1560713866 1409690188 1395385305 1797713965 1205811016 1268976750 441206209.4 1324229885 1176225557 957268002.3 1012901328 840030104.2 1122590582 1167815672 1194752512 1331921906 1628460862 916346755.6 1106801194 1639711701 1712436307 911789135.1 1188427126 1381823950 799070589.2 933686944.4 1385406553 1267143051 1200756794 599666295.1 925787036.2 1104296523 1273232598 1570462627 1284793116 1642223561 1208113737 938582506.3 976739518 1615434691 1379617946 1491273080 1348496834 1413871206 1279675667 1340384482 1328452455 1418333487 1706407946 1457846404 1060432425 1203796696 719808812.4 1170256756 1332518330 958407645.3 899111098 1328643204 1063779403 1420972606 1420475312 1493560639 1486153405 1109956582 993267681.7 1034502894 1109507687 1295940962 1336064889 1521519355 1062167521 1311109711 1084545714 1059825018 1425807169 1216000751 1625592028 1011151304 1001927555 1090814211 1838577310 1311860213 1392536812 826199385.9 1711883745 1154727891 1698153081 945628231.5 837059347.8 382603816.5 897284977.2 1075845027 1521394734 1124073841 1306364516 1344321800 1316572164 1261586774 817034302.9 784272632.8 1130842171 908303838.3 86.0964_39.7 C01746 Piperidine;Azacyclohexane;Hexahydropyridine M+H Unique InChIKey=NQRYJNQNLNOLGT-UHFFFAOYSA-N 86.0964 39.7 2 86.1014_45.3 3028075.3 3553589.7 3550549.8 2635353.7 8004269.8 4306160.8 3483508.9 7319334.1 4510688.8 6113747.2 4309651.8 4772034.7 6171697.6 4248069 3693847.9 3969691.6 3374917 5196869.6 5097695.8 5311948.1 4013192.1 5035158.6 3537167.9 3831615.1 4128466 2927987.9 2855323.4 4091579.6 4422700.5 3997190.5 4291953.5 3844845.2 3701917.9 3036623.8 5015113.7 2800690.3 3571901.8 2918567.8 4249013.5 8244334 2044124.1 4004460.5 3469902.4 3411059.5 4879980.4 4189441.5 3305327.2 3662603.7 3830826.1 2916519.2 3643987.5 4482233.6 3258256.6 3808685.9 4760627.3 3239829.5 3929556 3882350.1 3041566.9 4981856.3 6659048.7 8348259.2 3020640.5 4823155 6331822.5 5289024.1 3269852.3 3837581.5 3987775.8 4099985.3 6870481.6 3402880.2 3861012.6 3304250.5 4024546.8 3945059.8 3142235.9 4799974.8 3605996.4 4749296.6 3537147.8 4502517.3 6822678.7 2743858.6 4583386 3716756.1 4464731.9 3166412.2 5475606.2 2453979.9 3704512.5 3019874.1 3415456.5 2785799.8 3573100.8 3074774.1 5573322 3285876.8 2942167.6 4137749.5 4484519.2 3327074.4 2994256.5 2810211 3951219.7 2720350.4 4960799.8 4639870.7 2755532.9 5190583 4140516.4 4868979 4863163.6 4164036.7 4535161.8 3200500.2 3332324.7 3495857.6 4610669.4 2934794.3 3840355.1 6316083.2 3950944.3 3094039.1 4781035.6 3949593.5 7808036.5 3891775.6 3199720.4 3928515.1 3470680.8 4868571.7 6108772.4 6462163.7 2781976.5 2993607.1 3315154.5 0 2244730.7 2334340.3 4622343.5 4297276.8 3278182.1 3079054.2 4348141.1 5779058.1 5768763.3 3419312.5 6639234.2 3054341.7 4101164.6 1242351.3 4736893.4 3429390.4 2457109.1 3579697.8 3003059.2 3662282.5 3776415.2 3640372.9 4855908.9 5250371.6 3302197.7 4066214.7 6002151.8 5836390.4 2325182.3 3361771.8 5044559.9 2696603.1 3444621.4 5299198.4 3439369.1 2544928.6 2061996 2804411.9 4155250.1 4757824.4 5429389.5 4615491.8 5632751.1 4753558.4 3131045.4 3649002.3 5181621.8 5032559.7 5063077.2 5459836.7 5090158.3 4138798.1 7123844.6 5043658.3 4734049.4 7024501.3 5947494.4 3255275.1 4108142.1 4261716.4 4316589 4151965.8 3472654.6 2483921 3716667.2 3912547.8 4720887.6 4358864.7 4507425.4 5060193.1 3551641.3 3327364.2 3280710.1 3803299.7 3799036.3 4553396.9 5051699.3 3920642.4 4500223.8 3868212.4 3842844 5141903.3 3867598.6 5467851 3982192 3979964.1 3583222.5 5465136.2 4388563 3953569.2 3457794.7 7197180.9 4124204.1 10563771.4 3592913.5 2937335.3 0 2944419.2 5110574.7 4743925.3 3967521.2 3758352.6 3776331.9 4582179.1 5456863.9 2952642.2 2769761.2 3503535.5 2991453.9 86.1014_45.3 - - - - - 86.1014 45.3 4 86.111_45.1 3239450.3 4019429.9 3072990.7 5058292.7 7735780 4839918.4 3643757.5 8235384.8 4175732.4 5275997.4 4069392.7 3986265.2 7500881.2 4231266.7 3461646.7 3099934.2 3428516.5 6107217.7 4340158.4 3627768 4278797.6 4121296.5 2834086.1 3238748.5 3111037.1 2920597.9 2907583.8 3822068.1 4411689.1 3574740.5 3643942.9 4149845.8 2714443.4 3127064.5 4938206.6 2406241.5 3049544 2722768.5 3792836.3 7115019 1852007.5 3841074.6 3349676.1 3016277.1 4660209.6 4034566.8 3742357.8 3234628.3 2730382.2 2508364.8 3392083.5 7532607.3 3669614.2 3491445.9 4490649 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1522917.4 1471422.4 1904362.5 1463565.7 1983183.5 2723278.3 2882131.7 2105073.2 1300783.1 2216796.3 1257936.3 2207723.1 2283072.3 2211247.5 1390757.7 816535 1284678.1 1670065.5 1679619.4 1373110.8 1789550.6 2021371.1 1168116.4 1950342.6 1232472.2 1577320.7 1676224.3 1872631.3 2221700.8 2043871.2 87.044_182.3 C00741;C01770;C01771;C02497;C16267;C16835;C19201;C19309;C19443 Diacetyl;Biacetyl;Dimethylglyoxal;23-Butanedione;gamma-Butyrolactone;14-Lactone;2-Butenoate;2-Butenoic acid;Crotonic acid;3-Methylacrylic acid;2-Butyne-14-diol;14-Butynediol;Cyclopropanecarboxylate;Succinic aldehyde;Succindialdehyde;beta-Butyrolactone;Vinyl acetate;Methyl acrylate M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=QSJXEFYPDANLFS-UHFFFAOYSA-N;InChIKey=YEJRWHAVMIAJKC-UHFFFAOYSA-N;InChIKey=LDHQCZJRKDOVOX-NSCUHMNNSA-N;NA;NA;NA;NA;InChIKey=XTXRWKRVRITETP-UHFFFAOYSA-N;InChIKey=BAPJBEWLBFYGME-UHFFFAOYSA-N 87.044 182.3 3;3;3;3;3;3;3;3;3 87.0553_82.6 12414787.4 5968641.5 4998676.2 4824086.8 11666676.6 14367056.5 13218130.7 11545021.3 17438796.2 13886958.9 11889893.2 11547839.2 10561798.1 11864391.9 14294120.9 10337343.3 10416928.7 11459539.3 11922620.7 13620279.6 13165322 18217598.5 12477911.5 8604546.7 12418653.5 5341665.5 4962498.9 13531674.1 22601974.1 13475235.3 12100520.1 13175960.4 8333949.8 9619063.3 14835649.3 8248228.6 8841456.2 11438640.1 14465439.2 10877028.6 10033685.2 12041171.2 14779125.9 12852460.7 13977335.3 16946347.3 15632616.8 15087151.6 4617317.5 4393681.5 7817558.6 7299726.7 6873881.4 8919898.4 8710179.1 12132306.5 12485327.3 13120581.6 11834576.8 16793129.3 15753615.4 12323374.6 15357873.6 9743049.6 16113223 15131031.8 15977311.6 11089739.3 14617462.8 13830051.4 9456725.7 13194972.8 16340987.2 18617789.7 6802454.1 6467449.3 10378636.8 20892242.4 13358485.2 14204121.8 10895437.5 16015566.1 19513676.8 10769502.2 11889334.7 14747919.8 11101570.3 11020011.5 15446030.1 8100484.7 13666131.1 7878892.4 12546618.1 14208948.3 12103641.7 11460771.2 13447420.2 3735584.8 4216345.9 6113169.1 6450950.6 3987370.9 4523501.9 13352832.3 14004077.7 9981899.6 13117294.7 12728534.3 11998390.8 18130508.5 17332298.9 13970306 18051462.9 16200487.2 10773377.9 12748410.6 9929252.8 5315940.9 10746720.1 11625229.5 13082199.7 9109771.2 11380679.7 4344703.4 12780671.4 13536827.5 15114601.2 11925948.1 5864573 13525037.1 11705966.3 12882313.7 15307349.3 14268002.3 10741121 12289871.8 10407183.1 5584141.3 13744840.8 10498768.9 13332711.9 12741453.3 14595037.9 10712124.2 13402364 22250697.9 8061143 8575351.6 13109402.4 6228594 9017926.8 2286108.7 11700582 8557676.1 12228853.2 7172163.9 10508557.4 9269791.8 8147774.3 16100961.7 12986658.2 14296702.5 6411586.9 10507873.1 10646129.6 16537651.8 11651150.9 14095309.7 13477883.4 13666285.1 11211170.4 15796907.7 11964375.3 8126543.7 3148460.7 9362752.5 10280353.8 20458375.3 15615819.2 17678467.8 16707192.1 12099509.4 12895109.6 12191641.6 14175076.2 11181968.4 12526183.6 13556692.2 15920594.7 11346100.1 13259437.1 11869482.1 12258490.2 15385005.9 12109990.5 14037258 6398919.6 4218400.2 6058338.4 7097359.1 5173046.4 4940188.8 13390537.2 12573453.9 13733742.3 13873251.1 16954506 16834423.2 14839115.4 8573026.7 17499187.8 16958402.8 16509261.6 15890144.8 13262360.4 15550661.6 15884492.4 13182575.2 11354689.2 12543145.5 14034476.8 17838985.5 5711728.7 5703995.6 14893800.9 12285995.9 13792840.4 11257445.5 10611014.4 14945512.4 13257944.2 14392508.6 10093190.3 9266155.1 8203034.7 10644305.5 11000334.9 11035219.5 7476334.8 13208701.6 11989706.8 11950193.7 10106967.3 4425639.8 4221920.5 5235680.2 9553207.8 87.0553_82.6 C19282 N-Nitrosomethylvinylamine M+H Unique NA 87.0553 82.6 3 87.0634_71.6 699018.9 0 0 0 0 0 310761.7 0 0 5981151 710517.9 0 0 418771.8 0 0 368031.4 1946754.8 813934.5 2057573.7 0 0 0 0 1431812.1 0 0 0 482121.6 776181 356163.7 0 623456.8 0 888726.4 0 941012.1 733859.9 464825.3 1625917.3 0 0 0 0 0 0 0 494583.3 0 0 0 195308.3 1668290.8 0 1906686.6 0 973199.9 2558017.5 720100.3 72012.7 310020.3 323300.1 723008.7 0 506821.2 1105279.8 313066.1 704446.3 0 72266.5 125064.5 0 100939.1 0 0 0 0 0 0 737717.2 136411.7 800168 2241814.8 3474722.4 0 1466184.8 878911.5 0 0 1316057.6 939256.7 1402522.7 748528.6 42054 899332.6 0 0 13727.8 0 4247688 954477.4 1515535.2 0 1318588 363741.7 0 289021.3 0 0 415739.6 0 0 0 4574865.3 0 543710 1340826.7 0 0 1154340.4 80405.6 0 282374.4 0 0 0 128181.6 0 0 442662.3 0 0 0 276565.7 1011198 0 0 95093.4 0 3435578.9 0 0 547870.6 0 0 0 349413.7 3244232.3 0 158534.7 1476095.6 0 0 0 0 890532.5 0 0 0 0 0 535769.3 0 0 0 977160.1 0 0 0 0 0 0 240746.8 0 0 0 0 0 0 0 1516019.5 5419217.2 0 215680.5 1054018.8 1566534.3 0 0 739149.9 1223121.2 0 456272.8 0 293144 0 0 0 0 1495605.6 0 0 0 0 0 0 0 0 0 0 0 0 0 862415.5 0 0 0 2818320.6 518032.2 126612.9 1302276.6 203363.2 0 631294.4 0 0 0 0 0 0 0 0 985985.9 0 0 162646.8 0 0 0 0 0 2570503.6 0 0 0 0 0 10276.5 87.0634_71.6 - - - - - 87.0634 71.6 4 87.0791_81.8 880199.1 699716.4 824543.3 631899.1 0 626668.5 4769340.7 671800.1 0 0 662143.8 2240877 0 537239.5 0 1423562.1 852570.1 0 724075.7 922092.9 850962.9 734548.7 858118 1432007 700754 791862.9 1105775.7 0 1158856.1 1330336.3 1178997.9 0 955300 741572.8 2138071.9 843625.9 784329.7 643363 1058278.9 583326.3 519841.5 895742.7 0 1189954.6 487988.1 1441406.4 609300.5 851917.1 657391.4 0 0 999822.7 1217892 1438154.2 0 1031603.8 958336.5 1215071.5 3795890.8 2024641.2 2505548.6 745880.8 1710123 785203.6 2963270.4 977387.8 1186452.2 965081.6 0 734832.2 721996.1 596116.4 1091205.4 0 819487.9 887812.3 0 0 0 1024336.4 1031849.2 1713292.3 2646136.2 993262.3 637841.5 2261907.9 522958.9 1419837.8 0 414427.3 647013.9 832043.9 0 1315675.2 619227.6 737468 0 669035.8 547118 617925 0 1416382.6 740475.2 904199.2 2196807.7 201552.4 1654186.8 0 0 1464729 1091726.2 741977.6 1485294.2 1640262.4 898458.9 574593.8 873023.9 769687.1 343075.4 543159.4 367899.9 1334248 681464.2 796233.9 542454.6 2688665.8 2176215.8 801105.4 440849.8 1328984.3 318737.7 474551.7 998999.9 678121.1 990507.9 857070.9 1161677.2 0 1924974.8 576644.3 554372.1 361653 204922 428397.2 843623.4 0 2057811.2 1726230.1 1719491.3 1331332.7 1980616.8 0 0 0 0 519781.1 0 0 0 601728.6 1418984 832254.7 200214.1 370544.1 1287965.9 1808982.5 593614.3 497050.3 2036689 1794540.2 502292.6 1174015.5 727483.8 0 0 767641 0 0 861485.4 806483.5 1729494.7 886645.3 468388.4 1048171.7 2129895.7 697458.5 0 859464.9 844044.5 469560.3 0 1127131.7 335613.2 1578852.5 694549.3 0 992367.8 0 770084.6 713960.5 645223.4 425357 1212008.6 584653.1 657777.3 1540090.9 3203982.9 1621608 1183524.2 394031.6 0 792996.3 1464550.8 1127362.6 2014683.6 1968611.8 849397.6 612253.4 577671 822824.7 810571.1 709432.7 1005348.2 827471.2 613509.2 1677567.5 976272.6 2031156.1 763496.3 463288.6 0 959371.4 0 698666.1 0 670100.7 0 542261.6 1075373.1 0 382904.4 2295636.4 449339.7 0 312148.2 0 640379.8 87.0791_81.8 C03047 Arcaine;14-Diguanidinobutane M+2H Unique NA 87.0791 81.8 4 87.0934_45.1 2853247.4 3620769 2781547.6 3193549.4 6425306.5 4148497.4 3423080.4 8206056.1 4139994.1 4957603.8 3877651.4 4024185.4 6693536.7 3658634.2 3717784.9 3584264.1 3420486.9 5416779.2 4177781.7 3777098 4179228.3 4065007.4 3017561.3 3724077.6 3506246.6 3183166 2989674.8 3505222.2 4578941.1 4012946.7 4418539.2 4516390.9 3471822.5 3323483.4 5153331.2 3299131.4 4484382.5 3052956.7 4057729.2 10221325.5 3781097.7 3706057.2 3522485.4 2996113.5 4615949.9 4300271.1 3732993.3 3306668.8 2779028.7 2824229.8 3930378.9 4660036.9 3565636.2 3425749.8 5197758.4 4051089 3658724.9 4093692.5 3311459.9 5535187.5 6411277 8408267.9 3353660 4440448.2 5932326.3 6192992.8 3362531.4 3457760.2 4566704.8 4387873.5 7642347.9 3658208.8 3642243.9 3458909.8 3221592.6 3131988 2723375.7 5198340.1 3154750.2 3467342.9 2665391.7 4000435.9 5654328.8 2904772.8 4230426.4 3676526.5 3781711.5 3424446.5 4473839 2634335.9 3117514.1 2519470.7 2956814 2874573.3 3858546.8 3644765.8 5541589.5 2859151.7 2590258 3908149.8 4071350.6 2875865.8 2625165.7 3020755.5 2883138.9 2277440.5 4945198.5 6340005.5 2483198.9 6573157.3 4065995.1 5260525.7 4423845.9 4027098 4639714.4 3233480.7 3343454.3 4070772 3385124.1 2814358.2 3186810.9 5676207 3852612.7 2937405.4 4897811.2 4043832.7 6121989.7 3845964.4 3067986.6 4754293.8 2517378.9 3705492.9 4458660.6 5947337.2 2918790.5 3346617.2 3936273.1 0 2246855.1 1886633.6 4782731.2 4138113.4 4905525.6 2350988.1 4158856.1 5598374 4812587 4750350.6 6760914.1 4206278.7 3723434.2 1007777.9 4700840 3195330.3 2933954.7 3695840.4 2383635.3 3643879.5 3323426.9 3630649.7 6400997.6 7276937.1 2601101.5 3999294.1 5128537.2 5857913.2 2823148.3 3987037.5 4418394.4 2365086.2 3269352.1 6006236.2 3936114.3 3660331.7 1380816.9 2980323.9 4552499.5 4048224.7 5910291 5277817.5 5777532 4147388.9 2840975.6 2960021.3 4639321.8 4529186.9 4864874.5 5738672 4962183.5 4349093.4 6570297.5 4342411.3 5042438.7 5196362.9 3894522.5 3453213.9 3662032.2 2719740.6 3994423.1 3583364.7 3380407.6 3005933.3 4146849.3 3584455.1 4542734.3 3999076.3 4590224.2 4666714 3832703.8 3658796.4 3688415 3479197.8 3713460.2 4532665.5 4876813.5 3506750.3 4274140.6 3472581.6 3213120.3 4279572.3 4674985.2 4670077.9 3617325.1 3467740.3 3556358.8 4718909.9 4077775.9 3926148.5 2928863.5 9712818.6 3973576.1 9994473.9 2997885.3 3323175.6 0 2966608.4 3452782.1 4376483.5 3250335.7 3942508.9 4167870.8 4138001.2 5713199 2931204.3 2923617.2 3765620 3218580.2 87.0934_45.1 C01746 Piperidine;Azacyclohexane;Hexahydropyridine M_[+2] Unique InChIKey=NQRYJNQNLNOLGT-UHFFFAOYSA-N 87.0934 45.1 2 87.0998_43.3 59348398.6 74764631.2 57615197.8 58215693.7 98179075.6 84306167.8 66289305.5 108078024.2 81532968.7 110751835.4 75804463.3 75512916.5 92848965 81853069.3 66106759.5 70642618.4 69540639 111521484.4 88169741 77531103.9 78873716.8 91345833.2 58853148.1 75523109.1 62814747.2 58309357.7 56274241.9 81059336.9 101961715.3 79684434.8 91498925.6 107678422.6 69484782.9 66192082.1 113739120 61537772 76887556.1 58140314.4 83266617.3 132047989.4 45978206.8 77666553.2 74676888.3 64594936.3 101091421.9 84430349.5 77636234 76580095.9 53844050.4 53927476.7 76495513.7 87748699.6 74068349.5 75097533.5 93587764.5 70793970.9 73531441.7 83914408.9 65329023.5 99172407 113451431.4 144221556.4 73282537.9 84467218.1 111989847.9 99101171.8 74813863.9 71995249.8 79306114.6 83225515.5 132461543.5 70750374 72363371.4 64639191 66750195.8 68705854.7 63786291.1 88334052.8 69971012 80615829.6 62333963.8 77224550.2 102491160.1 60295985.7 79475577 73340647.6 77868281.7 69360854.6 96538347.8 58969179.2 68496123 60189762.8 67393225.5 50907991.4 73338954.8 71858293.9 91197573.3 56459156.7 55754444.7 75810823.4 81119134.5 63253053.7 58542796.4 60012526.1 68211032.5 58401193.5 92378607.5 93266001.8 60339524.2 106533618.5 83724485.4 100097366.4 89785154 80442133.3 88197388.2 68633166.1 69581089.5 81589302.3 81035292.3 60454110.2 79852448.4 109854728.8 76304770.5 63157844.6 89325437.6 78672242.5 80618173.5 72566323.7 62952657.4 85072823.9 62869213.3 81710385.8 88342882.8 115200492.8 61715283.1 64525281.4 75408802.3 15457730.7 58160168.5 53712799.6 85043387 76051705.7 92183157.9 55902446.2 81749097 102024078.8 91207415.7 90170420.9 116873812.2 78413991.6 80470634.6 27806384.5 92086976.3 75628339.1 59781962.3 64529298.7 57187544.7 79352783.8 74366079.7 82100786 92709826.7 103214735.3 62399024.6 72585922.9 106365677 110778884 57727875.4 76524070.3 88900775.2 53989853.2 60257341.3 90669791.4 90779883 76301920 38539978.6 60039417.7 70527142.6 84865165.6 100570677.4 84841621.6 107284820.5 79579940.3 66437579.9 64246089.2 102791713.4 91962358 98591622.3 87796002.1 91947329.3 82915159.5 92981560.9 87810783.8 94425347.5 110535336.5 91561792.3 68921526.3 78707837.1 47160936.6 76564387.6 85797091 60734224.7 58391533.4 86506649.5 68459416.8 93102039.8 91441870 97442098.2 97540043.6 71820313.2 70938039.2 67023945.5 71731298.3 85058600.6 88282516.7 100575306.6 69259130 85597409.5 70511296.1 70056237.8 93835337.8 90452712.1 103764235.2 64860966.8 63398884.6 69553441.2 122411314.4 87156112.7 91286203.3 55182869.2 111224395.2 76135397.9 107285044.3 66456113.2 55486517.4 23925941 59552146.4 68985754.3 97441676.3 77860910.8 84823195.7 88476846.1 85447311.2 81447340.7 53661751.1 50783731.6 73904992.2 60238594.9 87.0998_43.3 C01746 Piperidine;Azacyclohexane;Hexahydropyridine M_[+2] Unique InChIKey=NQRYJNQNLNOLGT-UHFFFAOYSA-N 87.0998 43.3 2 87.1027_45.1 3684413.8 1726938.4 0 3006218.3 2298804 6236014.3 1462332.7 3786075.2 5437256.9 5812617.6 3718771.3 1503185.9 1714581 4051456.6 1058537.2 1727291.8 2912426.8 4611291.2 2882651.5 4226926.1 3637676.1 2453889.3 3117645.9 1849277.3 1271724.1 0 0 2632612.4 5434983.3 8461678.9 2045053.4 3725760.5 3820340.1 4553969.2 5113913.8 3149459.9 3212722 4293000.5 7239491.7 2821583.1 407733.3 4770513.1 0 1668968.5 1972466.7 3360404 7267960.8 2052488.8 1312633.5 0 1361632.1 3239150.7 3169173.6 6313739.2 3146992.4 4251026.1 1331072 2092642.1 597139.9 2279065.5 4414698.4 2592494.3 5257974.1 6341187.4 3230541.5 3263359.5 7023289.4 1568154.4 4580457.1 1015432.7 3228402.4 2013119.4 635700.5 4663437 2340916.8 4737525.6 0 1521011.6 5152272.6 2164022.6 2323064.4 4541214.8 2522781.5 2803724.6 1203090.8 1875142.2 3330826.7 6236557.8 3854622.8 1692808.7 7098782.7 3985437.8 2443579.6 1074305.5 1638620.6 7178915.5 3863388 3413098.9 4596165.8 1925282.2 0 2481881.2 3834381.5 3149380 1674296 4757729.4 3382988.9 1704369 0 2196978.4 2203293.3 4804913.2 2896884.5 4341502.7 1537206.2 1560871 1993577 2811500.2 2597383.5 3096880.2 4771833.7 2577305.2 5140365.2 6035972.1 1372618.5 3604631.4 6594386.5 2131534.3 3983356.2 1443042.9 4832682 5171819.6 1565031.3 2024226.7 1780653.2 4340082 11241814.4 0 657122.2 2775733.9 4108083.6 2217310.4 3116292.3 3304392.5 4262867.8 2118380.9 5348419.6 3863353.2 5026561.4 6634728.3 2350752.4 2956533.2 0 3062132 0 5906701.3 0 1462175.6 0 2992798.2 7017772.8 2409242.1 4171565.7 1740069.6 2293372.4 1968639.3 4637867.5 2499948.1 3564986.9 2502889.8 0 1115477.7 2174636.5 0 0 4981820.1 964569.8 1643909.3 1784454.8 2563457.3 3367725 909623.6 2299206.4 3719601.3 3751725.5 5567241.5 7257539.2 2865603.6 2371074.3 1833380.2 4246011.6 1460346 7538716.2 4930570.3 0 4890482.5 4316017.9 0 6517815.6 4380315.9 3123639.7 1867218.6 2322860.4 11800765.2 2168794.5 1853948.3 5094433.8 2502587.9 0 3385756.1 0 3754982.5 2245556.4 1877548.8 2556839 1953436.2 6111981.7 2920434.3 3953494.8 2404467.9 4167672.1 3416488.5 1739615.8 2137119.4 1500583.9 1993273.5 5524623.7 1881165.8 0 3397509.5 0 5846892.7 0 3628277.9 0 4042618 0 3827097 4078427.4 2953122 5941652.5 3132829.2 0 0 4120835.1 0 1552970.7 87.1027_45.1 - - - - - 87.1027 45.1 4 87.4219_47.8 1648559.6 2548656.8 2122779.9 847540.8 1557757.3 1979937.5 0 150080.5 3562409.5 161279.5 6789218.6 2997944.5 2098110 526837.7 4852322.8 1424523.5 513029.1 723189.4 0 2055535.1 4411178.4 3753905.6 2517751.4 9284373.4 6743566.6 5191071.6 7012736.2 9493787.8 3342127.1 327831.6 3775498.4 4214419.3 1434825.3 7398097.2 4117807.4 2394037.5 7058262 3234318.4 3872624.1 4178316.7 604175.8 607922.3 2718098.9 1098422.7 1452631.1 1199817.5 1341320.1 1901968.9 5509593.5 4197934.4 1369054.3 955164.2 1331098.1 1439990.8 6722411.4 3214173.1 4270436 3362005.2 1666804.9 2077109.6 2844194 2382142.1 1310883.2 2449280.2 1635946.6 5096245.3 1473480.1 971280.3 3503034.9 1456680.6 7398037.8 4739284.7 1407201.9 12242988.8 1438947.2 1371611.4 9184116.2 4041346.6 2192369.1 4259671.7 1231436 2139104.8 4303013.6 1632182.6 1941062.2 3069024.6 7981580.8 1300915 1383878.1 1555657.3 1455752.7 1398795 4372529.7 1329674.1 4115639.7 1151537 1163541.2 1625438.6 1205405.6 4535641.5 6108631.5 1519650.4 1344273.4 1801958.2 1184413.7 10423501.4 4249010.5 3446771 1426496.3 2956911.6 6120379 1487480.4 4254521.2 1706552.3 7291743.6 2795664 2141316 3192972 1223830.5 1350009 1614620.2 1533595.4 1466436.6 1785980 4357676.2 1888952.2 2198153.3 1501031.1 4484914.9 2128266.4 1534336.2 2590779.5 4092895.1 2186721.7 1625597.1 8321610.5 7620253.9 0 3148290.2 1804368.2 2184771.4 1857876.9 2227201.4 1702624.1 1702980.5 2742239.3 1648168.8 1703511.1 11949853.7 4470011.4 1243081.8 880171.6 5756663.8 5164733.4 1802895.4 0 1272779.8 2804967.7 1802670 998485.7 1050536.3 2421079.9 1901945.3 1641916.6 6168945.4 1868022.3 1221077.7 1390253.4 7587099.1 1004829.2 1521438.4 1598803.7 4559351.5 1180760.8 900037 5274352.3 1397688.5 2461252.1 1262092.8 2323212.2 1796242.3 4045954 1708205.6 1578996.3 2857756.3 7869242.8 9683826.7 1229170.1 10056690.3 5803282.1 4482786.2 1697788.5 3680317.4 4035705 2263949.8 1315410.3 1599391.4 1594305.3 3144618.1 6727553.5 1161742.9 1540315.1 9312374 1968501.6 5806863.6 2984280.9 1424017 1636647.4 6591165 5136768.4 1313981.5 1382276.1 4673144 1509790.8 1255479.3 1674797.8 4788149.9 6787588 1284096.7 6668888.6 4446698.4 1259722 1364563.7 1505573.4 1267666.4 1589182.5 1232514.8 4254113.8 1087492.4 868955.2 5874310.4 5864463.3 1376150.8 1515467.1 0 1285525.7 4771219.4 2464617.4 1422723.9 2273343.7 3646134.3 2071475 4861936.8 1267626.9 1277490.7 791502.7 1917927 87.4219_47.8 - - - - - 87.4219 47.8 4 87.5328_26.4 4169699.8 0 0 0 4365054.2 5233436 3172631.9 6104659.1 5660379.2 9203504.9 5121132.4 5399637.3 5647882.2 3450368.1 3276669.1 7645287.8 5640882.2 6045844.7 7200454.4 8722459.5 12535794.1 7762183.4 4227215.9 4176768.1 7875811.2 0 0 4646165.7 7755416.7 5351573.8 8381683.7 6037139.5 4915961.6 10619196.1 4077031.2 4112761.9 8889006.8 9909067 4695464.4 7532728.3 2367408.8 5532979.8 5450385.6 7781188.2 6086098.3 6075432.2 7876954.2 3298975.9 0 0 0 0 0 0 7025880.9 4059859 5262879.3 9813605.5 1248359.1 7344677.9 3803723.9 7811757.9 4110140.8 6099280.6 4238720.2 8568369.5 3526234.1 5634170 6039472.6 10436665.3 9365605.8 9575938 4019545.7 7116257 0 0 4174317.4 6686423.8 6789604.9 9106168.8 2656030.4 4563033.5 6661778.3 5363059.8 4657065.2 2971193.4 6610673.7 5471733.5 7350911.8 7442358 4309829.7 7068820.9 6616766.8 5010372.5 8147199.2 6978781.6 10228926.8 0 0 0 0 0 0 4366361 10228173.6 8578323.6 4483248.5 5023066 7828435.9 9325003.1 1873082 7401583.7 3014094.6 4818614.2 9465259.2 3489866.6 7410506.1 4865928.5 6075220.5 7492067.5 2611783.4 5873351.1 6113139 0 6453129.4 8342167.3 3423438.6 7326994.1 8932201.6 7257222.1 4253831.5 4692038.1 4877081 7116943.4 7262527.2 7088134.6 4843261.4 0 7328839.3 6585068.6 5530208.9 5874411.5 2490001.5 2764713.6 6848100.2 7539646.7 0 0 0 0 0 0 7111153.1 3157753 2731692.6 4312874.2 8506398.7 5190344.7 7167141.5 6252677.2 3775153 4353038.6 8174863.1 11241831.8 4429848.4 7863532 9620180.2 8231074.5 8694992.1 7389865.8 7863727.6 5632765.4 4021832.4 0 0 4133928 10092674.9 3098944.4 8717916.6 3628027.8 7743473.6 5589932.1 5901945 6238132.5 11572764.2 4304368.6 6750166.8 5447025 3994316.7 6518297.2 5154590.4 5841859.9 6421288.4 6412728.3 8915860.8 4817565.9 0 0 0 0 0 0 7212082 6613565 1226800.4 6590588.4 6815811.2 4927643 3650092.4 10223420 3694996.3 7125315.3 4144583.7 3393730.8 8496136.5 4633930.9 8889044.4 5081270.9 8111843.3 5488238.9 9185716.2 4867164.8 0 0 5836351 3654058 5989216 6470365.1 8868686 6108042.2 7587481.2 8161024.6 4217952.7 5387298.8 0 7749453 3699749.6 3232121.1 7158909.7 8422319.9 4965175.8 5271574.8 5931749.6 0 4009817.2 0 6477313.4 87.5328_26.4 - - - - - 87.5328 26.4 4 87.6533_26.4 0 0 0 0 0 6756930.9 0 1652695.7 13802137 1949025 12980018.8 5642891.6 1489367 0 0 6162983.4 3176983.3 0 6262217.8 2175840.7 2940261.4 2085409 2249623.7 0 5063952.2 0 0 0 6720693.4 2205020.3 5093408.9 9135372.8 0 6727510.2 0 0 2089902.6 16234788.9 1411683 15606839.5 0 904155.2 560839.1 8115908.7 9578632.9 7199591.6 1646407.5 0 0 0 0 0 0 0 2294128.3 1454147.2 0 3152932.7 0 10765848.9 0 2440582.1 5414719.5 2723937.2 6306361 2700904.2 3862681.8 2083314.5 13576947.5 3806005.1 3920194.7 10911858.3 1723630.6 18935151.9 0 0 5746465.7 1690335.1 2040917.4 2769749.3 0 1401324.5 1461568.5 5863752.8 8087849.2 3327220.4 5585803.7 15168050.7 5281504.3 5485521.9 2695111 7557558.1 3475998.8 15229932.7 2772582.6 2286700 2933646.8 0 0 0 0 0 0 380821.6 2081254.2 8436316.5 7001494.3 10401631 10660357.6 13339881.6 0 3966701.6 0 3319459.9 9991737.3 7170669.6 13425635.5 0 6222537.9 12427856.7 0 0 1190477.3 0 2093150.1 5798161.1 0 6154165.4 2150733.6 2126633.4 933534.2 0 0 0 1333777.3 1025002.7 3514484 0 9162953.7 7413480.8 773645.7 5337696.1 0 0 1257203.3 15907884.6 0 0 0 0 0 0 2691090 0 0 14733426.4 2771802 873796 9634137.8 6006120.2 0 2654888.4 1922388 3156395 5035490.1 2249437.5 8341449.2 10600306.3 15852285.1 6717122.4 2877179.1 7543920.2 0 0 0 513257.3 3605681.2 0 2980652.1 0 1978075 3301711.7 3684770.5 7852526.6 11916456.5 0 3033811.8 2119712 12210715.5 5990768.5 3928315.6 1666859.5 5811103.1 2017450.1 6886069.5 4736734.1 0 0 0 0 0 0 5428911.8 0 0 988965.1 13451914.3 8320599 0 2481527.1 0 7348183.9 0 0 1698557.2 5553547.7 1490126.1 6713711.8 2033314 10470475.2 1202960 0 0 0 2946498.1 0 3701352.4 11056812.9 2829052.5 8660579.4 4255848.9 1327337.4 0 6435824.4 0 1439644.7 2052536.4 1177982.5 18187238.9 6913757.7 1060534.2 0 10086195.1 0 0 0 13262438.6 87.6533_26.4 - - - - - 87.6533 26.4 4 88.0215_217.7 1881516.6 1156483.3 1320273.1 707698 804406.1 1408576.3 1286593.6 1198049.2 1220887.8 1166291.1 756374 1293300.5 1006123.9 239702.3 657899.6 1142221.3 1387161.2 593141.4 1208879.8 818451.1 1532454.9 1030223.2 704389.6 1169367.2 872899.3 941149.2 932122 1246086.8 618399.9 1076045.6 963875.7 1382778.9 1292586.3 1057028.3 438555.2 1204513.6 1169722.8 1491722.8 663925.8 1474568.5 619758.7 1842997.9 1183331.1 1389990.5 491751.7 707607 1313092.3 1029097.8 1077394.5 1548992.3 852700.3 1139812.2 829831.1 2232413.7 800039.2 483027.4 1088513.8 1785934.2 1214829.9 654563 1445125.9 1167150.6 1475056 638369.6 917285.3 892545.1 1169832.2 852845.9 648965.9 1313270.4 1372509.4 1037161.3 1297943.5 1211557.4 1259431.2 1077981.6 767436.7 1542759 842222.6 1156868.7 946548.2 667487.3 839255.3 995178.2 1059456.6 687874.1 1250387.4 754219.6 731588.2 1096600.9 691621.1 1268035.9 835083.2 607696.8 746411.8 1533496 700631.2 1526837 712405.4 811339.2 952050.4 1268530.7 1071845.6 1572449.3 523961.3 1558843.4 641259.2 1114747 1213423.4 995254 1822079.8 1151163.1 648710.3 1088612.4 639830.7 846227.5 653843.5 618529.2 634084.3 1266288.3 1074431.1 761568.8 1471477.6 937379.2 736492.5 821708.7 1049357.2 957484.8 1296971 941665.3 630800.5 985685.2 712068.9 1140361.2 1173546.7 1025251 532007.8 1575595.5 1118667.8 769685.7 1040209 892222.9 549570.2 1664184.1 689582.7 1524145 1801594.9 1111310.5 1179272.8 1822198.8 669598 1065351.1 1018872.8 1267841 770859.9 386694.7 1338737.5 1019922.5 1092282.3 618354 797613.5 1562566.3 808244.6 1103430.4 1193427.1 1549261.2 980994.2 788996.9 1089696.2 383433.1 1341487.4 716038.3 666939.7 1021263.2 1324672 815164.6 831744.2 885508.1 473266.1 908004.5 872523.8 1258969.9 990371.8 1037983.3 782638.4 836777.5 958915.1 1232623.5 1565639.1 1154128.7 1158099 1197936.6 581395 1455051.2 1033059.4 733076.4 1417482.8 1451839.2 1785158.3 1455294.8 903751.1 1201697.4 1162781.1 1645033.5 1190013.1 1080518.9 1582866.5 1327613.2 700972.9 856964.1 1264619.4 1006740.3 1156419.6 697301.3 866481.4 1346018.6 998954.4 1172823.6 505957 635085.9 1227364.5 1152288 2143338.3 1347897.4 1071107.6 1435632.5 1520608.6 616878.7 1091405.5 538329.2 888894.7 708420.7 646838.7 714832.2 1422257.8 1031635.7 534112.5 634156.3 824836.8 754279.1 697366.9 926208.3 683645.4 1230481.8 1485151.3 1083489.9 1204731.2 88.0215_217.7 - - - - - 88.0215 217.7 4 88.0393_81.4 27992116.8 45052684.6 25207070.6 24259428.2 17454431.8 22829546.1 34069509.2 18173020.2 35820633.8 27453985.7 33543908.2 18875447.8 19639568.6 22058993.4 27231282.1 20095790.5 21990057.9 19334775.3 27754659.6 33390791.6 41380834.8 27279990.8 32136474.3 27919385.8 26737955.8 22262607.1 26342728.1 32476770.9 39069710.6 38481424.2 23474599.8 23124077.1 25521657.7 33458074.9 27617961 23534613.4 23296618.6 24779969.4 25390435.5 18825573 21939572.4 23475216.3 27103198.6 32766485.4 29758353.1 30015556.4 29202270 25423252.1 19786095.5 17944895.4 45408523.8 49341204.9 28729149.6 27214892.3 21700719.3 20992459.6 25781349 24618246.6 24560690.6 30268448.1 25646981.2 36866465 23799269.1 26484187.3 27191386 36773513.4 30891042.9 24423045.3 32183047.1 33271579.5 29262410.8 26515213.7 29804590.7 45078961.1 25177168.9 23087963.3 22758723 38244326.3 25771842.6 37717317.1 33661368.4 43359034.1 39801355.3 19772622.4 24581614.4 27805835.6 22824942.1 27802722.7 28338494.6 20958994.5 27237289.4 23357041.2 26214158.8 38445604.6 21903208.3 24032600.4 29166665 20212466.9 17738444.5 35327978.7 37615287.7 25343013.4 25032081 26116714.1 24558682.8 20728257.5 28366009.2 25747485.4 28692748.9 38431855 24462098.6 25310451.4 26283960.7 30185240 29636835.7 25473446.6 22394496.3 22687950.5 25856184.8 29269661.4 20601291.8 22438199 24435150.7 23758797.7 25812663.6 30391732.6 30283902.7 24596187.4 23527089.9 25883916.6 23901961.5 30072509.2 27923880.3 22025814.1 21856715 30866149.7 21421483.9 18591133 33974284.6 24035008.5 22541616.6 29099022.1 24757919.1 24516687.9 23653657.6 39610096.2 34960645 30300862.4 64763305.1 39038655.2 31692475.3 9508862 19957642.2 21260828.5 24126585.1 15333026.5 20005060.6 21766420.3 19935695.3 26950273 23550204.3 21979453.5 14980562 24943299.2 28570056.1 27005536 26156959.1 23254928.7 31760494 27536221.3 26379829.4 28041897.3 23774179.2 35950775.8 12783245.9 33566055.1 24520949.4 35715758.7 32843701 33871684.7 39007655 26511274.3 22311306.7 40725542.4 29595000.7 25610235 29680876.4 26974558.5 33904196.2 25231687.1 21060593.8 25624615.7 23189011.4 30941174.7 32694670.5 30070668.5 31696201.9 19312326.7 40252675.9 40479917.3 21187891.3 18310284.5 29225753 18401375.9 32476168.3 30158825.9 28936794.6 31509353.7 26325176.3 22776149.3 36051959.8 33143116.8 25826659.7 31975716.4 32469835.9 44852974.3 28462744.1 36473364.2 25656479.1 32045739.6 36211519.5 31993511.1 25411438.9 25200673.6 22435921.6 22266094 36254433.2 26160913.5 30456671.6 31180201.3 34161910.9 28244496.9 18758173.3 21719437.3 20960217.2 30152981.9 14611211.1 23113924.5 23008417.9 25582025.2 25513884.4 24765237.4 25819637.6 18160878.7 16967972.3 36239693.6 15694477.1 88.0393_81.4 C00065;C00716;C00740 L-Serine;L-2-Amino-3-hydroxypropionic acid;L-3-Hydroxy-alanine;Serine;Serine;2-Amino-3-hydroxypropionic acid;3-Hydroxyalanine;D-Serine M+H-H2O;M+H-H2O;M+H-H2O Multiple InChIKey=MTCFGRXMJLQNBG-REOHCLBHSA-N;NA;InChIKey=MTCFGRXMJLQNBG-UWTATZPHSA-N 88.0393 81.4 2;2;2 88.0479_82.1 1373189.5 535619.3 633831.6 482329.6 3292671.9 0 0 5095857.2 0 0 628439.2 0 0 0 0 0 5789645.2 0 694870 0 0 4049821.2 3490868.3 0 0 1231097 552987 0 0 0 6008806.5 0 0 0 0 0 2864229.2 0 0 0 0 0 1701907.9 0 0 7634834.6 0 2721962.7 1547106.2 0 767647 6639023.8 592777 569295.8 0 0 0 0 0 0 0 4531679.6 0 0 0 1025563.3 0 4666311.8 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 5478700.8 0 0 0 0 3117974.4 0 0 0 0 7971478.3 0 3041241.2 0 7731454.3 2601097.3 3677702.8 0 3963570.7 0 765214.5 0 280885 0 1131450.5 0 411901.6 0 0 2710639 0 0 1489431.1 0 2916065 4295962.8 0 4326145.6 6069851.2 2267339.6 0 4093702.7 0 329869.4 0 372595.5 3883519.3 0 1503465.4 0 0 501305.8 474747.2 756344.4 879089.6 1609559.1 0 0 0 0 0 0 3620525 2543132.9 1265736.9 0 2046583.6 1763571.7 705158.9 0 0 983638.3 4326025.1 2022796.9 5227596.4 684273.8 3342049.4 0 995598 0 3364042.8 1104707.6 10674242.5 740415.2 0 0 0 0 2232399.2 1085332.1 2314499.8 0 0 3523873.1 3203497 1837170 757013.8 0 872616.4 3914284.8 896094.8 854374.8 3929925.5 755972.6 2021579.7 575037.1 589667.4 0 0 0 0 4050528 5304253.8 2400175.1 0 0 0 0 539982.7 735615.9 643774.9 0 0 1971172.2 725817.3 609547.4 6748834.3 572398.1 0 3609563.7 701674.5 0 0 2959010.6 0 0 0 0 0 0 0 7675021.4 907758.3 0 0 0 3169763.2 2363019.2 0 0 3754981.8 0 88.0479_82.1 - - - - - 88.0479 82.1 4 88.0578_71.1 25603266 14461952.9 15796097.4 15795554.4 25899461.4 13448070.1 12854943.3 11994527.8 12257172.2 12274798.3 12794225.3 12969037.7 15525175.3 13475640.2 12746005 11390497.8 13271747 12400248.4 11042249.9 14213215.8 13013780.7 13620359.3 13837417.7 14342096.5 14283065.5 12833501.6 12566390.9 15145095.7 18256425.6 14042583.3 13041303.2 14301699.6 10160818.1 11891717.7 11978029.7 11435454.6 11086349.4 12659159.4 10663098 13244010.7 16603856 11111642.8 12997793.7 24710927 22207047.3 23942306.7 27349351.2 24158321.5 11383355.7 11191243.2 30441967.4 27875064.6 23736046.2 23269977.6 12384291.5 14160474.8 12751421.8 13899845.9 18797983.7 16481425.8 16515501.5 17678288.7 21024201.5 15079500.2 19288249.7 17573844.9 16834828.6 15354687.3 24611750 21243099.6 11988574.2 12553616.4 14774982.1 18753186.9 19498406.4 18702588.6 15960017.5 22299771.4 16840525.9 20988195.2 19093464.7 29001876.7 28332385.8 14206630.9 13858934.9 14370208.3 11431977.8 14387290.1 14056753.5 9945766.3 12775527.5 11546561.2 10108091.3 12589750.2 13586269.7 13466534.7 13839396.2 10134635.1 9763044.7 16573368.4 17407594.8 11982417.3 11588825.8 10649664.3 18037585.8 15015216.6 18510821.1 15544625.5 16813692.9 20311809.8 18864895.9 18930221 17645714 17613213.7 19251564.5 15424920 12876860.1 10944165 12225960.3 11454555.7 13485180.6 13449773.2 12302771.3 12493775.3 13812130.3 14054266.4 12369265.7 14520710.2 11893547.9 14307703.5 13322374.5 12652773.7 14897859.1 14458771.7 14894600.7 12321286.3 12162855.5 29993487 11580607.4 29417010.9 17547934.7 12619802.1 21879723.3 16143803 16470837.5 18458371.7 20509981.1 20588300.7 35207198.6 20927496.6 24540307.8 3739468.1 9097419.2 7430861.4 15719717.1 4459340.3 10956247.6 11575249.7 11868969.5 17671904 14075787.1 17699227.7 12762130.7 10065299.4 8050564.9 16712140.7 14700744.1 14257026.1 8530253.9 16242769 15968824.3 14076568.8 12443576.4 21781600.3 5251188.3 15070119.6 19369706.8 18786398.5 15040724.1 24781757.1 19815057.2 15145218.5 11835882.5 17437143.3 18221351.4 15825203.3 16170491 15345480.5 24673469.2 18612003 14975842.3 18756419.6 18134963 15626297.5 13866005.1 16328242.9 16852163.8 12912783.2 16410715.2 20550760.8 12433524.2 12071185.2 16434479.9 10805204.6 17597623.1 15793292.1 18153291.7 19176294.1 18178566.2 20529202.5 20245347.7 19394631 17744613.6 22777492.7 20251622 23970245.1 20093970.6 18697883.9 19079778.6 16398551.2 17218077.9 19471471 17951904.7 17652225.2 22593787.6 16795357.8 17110547.6 16953308.4 15856438.3 17325882.6 13226057.7 11986984 10909349 12382059.5 0 11993791.2 11907388.8 11931104.5 8955118.1 11667108 9830618.8 6561899.1 10381730.1 7343335.6 6326884.2 9348706.2 9885289.7 88.0578_71.1 - - - - - 88.0578 71.1 4 88.0631_82.7 254612462.5 129624987.6 144889874.5 125150702.8 94895797.6 126981143.3 135396713.4 121856023.1 136786092.9 98551702.2 133593112.7 100747777.8 58655847.7 99898773.3 99623964.3 83565979.5 161804729.2 68005561.4 145471702 137028666.2 111607602.9 150118098.9 128959142.1 165785302.1 103984880.6 125668992.6 119608771 16016544.7 199204706.7 156649053.6 153226502.8 145225601.2 122623893.2 89447207.3 140939116.2 128010938.1 136243329.9 107000974.9 162503851.9 70041051.9 75961539.7 94143093.1 77976986.9 138588062.5 113692383.4 156791216.3 126369735.4 155259776.1 108758239.8 103167071.4 122611854.8 165106643.3 245247802.3 234722687.4 99483015 90841412 139233710.7 142836546 87443764.5 123235375.1 127828887 183738865.3 130054077.1 105405970.7 133214678 169334133.7 169748269.2 146548184.7 98688887.3 156683964 141550557.4 95345815.7 104365632.2 144356322 168447792.7 165891873.1 118719207.2 139292917.1 117620843.4 131356174.8 105192700.8 152507093.1 160639777.3 87653971.7 98253734.7 167824695.8 93506379.9 101693711 100916845.8 85245506.2 96717522 77461841.8 34421342.2 115130069.2 109827930.3 121690286.3 89875122.4 95785999.4 92607186.3 124584336.2 160404984.9 113172656 94842468.6 139065854.5 141557400.3 113280785.2 135402474.4 99510373.4 116327715.6 193567487.4 150496852.8 142098975.1 149540693.1 118615359.9 141201183 106766629.5 138863272.9 123064363.1 97477824.9 101085381.3 87665747.5 185366043.9 114386313.6 113925516.7 117931559.2 63843753.3 114231613.6 130636914.3 85596085.5 137829471.8 99420807.2 97489880.3 109349481.5 109452667.4 86722437.6 90819163.3 107204340.1 107074883.4 134379814.4 108062153.8 121262576.5 92230124.3 94094081.7 98648178.5 122196950.6 103108227.6 176825228.2 175973163.9 304065060.8 147461846.8 231742487.4 42242465.1 72142483.3 69644964.6 96173219.1 64444768.2 110026087.6 113130658.9 79524518.8 127312119.5 105476382.9 108994236.8 84321798.3 104956644.4 94536084.8 110509332.9 109422426.9 104621420 154864581.2 146941524 135344657.5 142640924.1 97232229.6 236049709.5 60832730.2 131331090.1 145755285.7 162127921.7 156410752.8 154809948.7 156353409.5 81273862.2 104665487.6 135382615 163144138.8 132909096.3 127612696.1 126957453.1 144699098.1 98806048.9 104797610.1 142630767.5 134205220.4 174969699 111568707 134265628.9 134605816.4 76888245.2 123567480.8 127788042.1 102438534.9 100987254.8 162449599.4 108867671.5 146992023 157477345 133271031.9 158935498.2 166832443.2 97306924.7 130497537.1 151605475.1 143364376.6 197878604.5 186166286.9 184858760.9 165214864.1 95954263 136447889.2 124775412 118882030 137965091.9 176774269.8 213301829.7 137090942.2 159261618.4 152787922.7 142334595.9 122500257.8 109110303.5 91901774.9 44183168.1 90485676.4 105174816.8 81226253.7 110206117.8 81023118 137938869.1 74779000.9 98365092.8 82808615.3 127751966.6 90394305.4 71268512.2 77036100.1 70614277.3 100926646 88.0631_82.7 C00062;C00792;C02385 L-Arginine;(S)-2-Amino-5-guanidinovaleric acid;L-Arg;D-Arginine;D-2-Amino-5-guanidinovaleric acid;Amino acid(Arg-);Arginine;2-Amino-5-guanidinovaleric acid M+2H;M+2H;M+2H Multiple InChIKey=ODKSFYDXXFIFQN-BYPYZUCNSA-N;InChIKey=ODKSFYDXXFIFQN-SCSAIBSYSA-N;NA 88.0631 82.7 2;2;2 88.0757_287.1 287932969.1 201829573.1 67900437 169010199.6 239175192.2 260027027.9 146274082.1 152548871.3 85865437.3 148433274.5 217139961.7 238480920.5 178720678.3 206508343.9 191305397.5 134393862.5 166974528 196277859.2 148548080.1 172518230 39137235.9 117578042.3 178067263.3 63655420.5 130386274.3 171159396.9 180897641.2 148629337 172906840.5 180578701.4 190158933.4 204594366.9 140895644.8 163626682.3 94170768.9 182765353.9 194495795.6 154035838.7 218498040.4 100123601.2 169833310.3 212609157.3 193267370.2 243282540 0 158724264.7 209902134.2 144223632.6 203811044.7 121074535.2 0 89575531.2 0 0 105150467.7 127191803.8 77751918.2 216831841.1 115778948.1 136741096.1 106411287.3 95141941.2 124497514.1 163376172.6 148202188.4 117078413.9 160519362.2 134280037.5 22018925.5 220984694.9 181874627.3 146024529.3 108947515.2 167233205.7 0 193754791.7 0 277695462.8 250794165.9 241252323.6 108729437.1 230602297.2 96636887.2 122533834.2 240032071.1 239288790.6 200131220.9 130155736.9 219313584.5 182050606.4 219424916.3 211588360.2 200828181.7 222709158.1 228092495.6 157108152.8 166968559.7 0 0 134061467.9 0 234231701.2 0 223956542.6 328698630.7 303539886.4 165240479.3 215184624.9 241985796.7 166915573.7 212819207.6 141106070.7 172591641.2 104861141.8 138790136.9 0 162678068.7 193487492.8 76277999 177977223.3 92594917.6 187826430.8 190023298.8 0 191360266.5 201340513.8 100476992.3 181744310.7 133083732.5 184893480.9 157260370.6 170910857 113786514.2 97107198.3 166723430.2 147160117.1 100452072.1 136724949.6 154435355.5 171788866.3 144144612.7 73120389.7 174210598.8 47312604.2 202692515.6 129435094 0 0 0 129645666.4 0 189137317.9 109649454 68817727.7 65229509.4 156663034.6 177284221.3 197824388.7 106809022.2 166763109.8 172300251.4 185422752.8 165453729.8 158750225.4 0 143919361.5 177042619.9 148100213.3 154941132 219858537.2 235646734.7 132215167.7 111207658.3 192614241.4 202477314.4 159003696.9 203713732.2 169215154.9 235618859.2 259359415.9 253290822.3 79090000.7 193304899.6 94365414.9 159937397.9 26707051.3 223076873.8 152112963.8 251831403.5 228505101.3 120291575.6 143631471.7 145485437 68056179.2 250682980.9 221014267.8 0 188795834.2 0 89435173.3 0 0 167820284.3 148621537.1 177001162.1 97034509.5 197469696.3 189084908.6 120694315.1 34569578.1 245554913.3 166424244.4 234263079.6 220908403.3 251162474.4 79364349.5 199573405.3 102611094.9 135891313.8 147758125.5 96318991.7 224263117.4 0 0 268503700.3 254348776.4 0 0 0 249802547.8 139412443 178333751.6 247303786.4 0 145325804.4 124135498.9 172609868 226286122.4 173650129 182688725 142184374.2 0 160199538.8 158510090.1 289043016.4 0 179841734.5 88.0757_287.1 C00555;C03219;C14452;C19332;C20315;C20339 4-Aminobutyraldehyde;4-Aminobutanal;(E)-2-Methylpropanal oxime;(E)-Isobutyraldehyde oxime;(E)-Isobutanal oxime;Morpholine;Tetrahydro-14-oxazine;2-(1-Aziridinyl)ethanol;1-Aziridineethanol;(Z)-2-Methylpropanal oxime;NN-Dimethylacetamide M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=DZQLQEYLEYWJIB-UHFFFAOYSA-N;InChIKey=AMIMRNSIRUDHCM-UHFFFAOYSA-N;InChIKey=YNAVUWVOSKDBBP-UHFFFAOYSA-N;NA;NA;NA 88.0757 287.1 3;3;3;3;3;3 88.1031_45.3 1655692.3 5187772 5101449.8 9100797.7 9866119.8 3846909.6 6020192.2 3184967 4368975.4 3369301.5 1924610.6 772316.7 2205831.2 1686408.5 3293641.3 4354149.4 969001.9 9270304.5 5849042.4 2818796.7 733660.5 2831865.6 8624074.2 6272128.7 3579906.8 2020430.9 254796.8 10163084.3 2642251.3 9034451.7 1282583.8 2733319.6 3330951.9 958771.9 5605220.7 7206686.7 1509237.3 1690009.3 3643653.3 2576274.8 88037.4 1696731.7 2951232.5 2097999.6 1126888.5 6509084.4 3648464.3 3156094.1 2410495.4 0 9318932.5 3901582 1657913.7 4938146 2114841.6 5999195.3 10105204.6 2080356.3 2320215.6 1842444.4 3873489.6 5659041.3 8360323.9 3143326 3197696.6 5354905 9245908 2528561.7 2539125.5 4544558 4538303.1 846125.2 857587.5 2571610 601377.3 4106731 541697.8 1646669.8 4705642.6 4208723 2868942.6 6433334.6 1688024.7 5359214.8 1847862.3 6280761.8 3093618.3 1386913.9 13371581.5 0 679155.5 2809623.7 5010644.4 1903982.4 6839903.9 450867 4765313.7 0 0 0 4897968.6 0 0 0 1027202.1 3325074.8 3258844.4 2355959 2144062.6 1603277.9 2774796.9 3412492.7 1764073.8 2073503.9 9428444.8 834692.7 3884235.2 10006773.5 3437443 1849449.8 5494287.3 2274034.2 3897205.3 0 4076005 1219692.9 4670694.6 5126157.9 5351044.9 1870727.6 1109136.5 7326296.8 1790289.7 2090040.2 2399358.9 2742406.7 1281840 0 1579080.8 10061920.5 4690554.4 3593066.3 9766132.4 921546.7 7326737.6 5022126.3 1163093.5 11226725.5 6605150.4 4327829.7 5410204.7 4425536.2 2960384 1532658.7 3908570.9 5150397.3 2485612.7 2623447.4 8222952 2388251.5 1602034.5 12042842.9 1892405.7 2216381.8 3359615.7 11089317.4 501742.1 2911808.2 3075758.6 10262009.5 3215360 3626615.4 5635386.6 3708885.8 2870728.8 4062012.8 1640738.4 1318210.1 4354711.8 5288812.4 2692800.1 676303.3 2547481.8 2012326.8 3855448.5 631446 3286379.8 2304171.2 2007212.9 7791979.1 11395059.2 1256182.1 4948328.9 1966299.2 5775748.8 5469509.6 1437597.5 2529018.9 1963382.8 2482934.8 2035699.8 2347044 1794924.8 1427724.2 12198826.9 0 2014800.5 3947971.5 7094166.9 2977664.5 1352610.4 1644690.7 1671141.6 5706218 3141204.5 3011305.9 8262768.4 1627600 0 5147949.1 8209837 2121937.7 3055518.9 1910026.9 1333918.5 3281337.6 1623307.2 5454266.6 3034317.6 6091347.9 2849195.7 3247742.6 1941525.6 8207615.4 0 2486102.1 2779316.9 2060225.2 2266295.2 5162932.1 9546932.8 2436410.4 12746219.1 3625073.9 2432080.3 7895967.2 1550888.9 88.1031_45.3 - - - - - 88.1031 45.3 4 88.1121_161.3 2063559.7 2398141.6 0 2386978.4 2649725.7 2628877.1 1812691.1 1944316.8 2574188.9 1898847 1694825.2 2881962.8 3541681.7 2146261.9 2797619.8 911941.9 3982922 242148.3 2215977.7 4217602.5 2937851.5 3977057.3 3887891.1 1472197.7 2841611.2 3740120.1 2683697.2 4236959.2 2328956 3825379.8 4176090.9 2988595.3 5901250.3 3572426.9 3779185.9 3341838.7 3550752.2 3868384.4 1465931.8 1664285 2701920.1 2914120.6 3070891.5 1679448 2518964 2885164.5 2491173.2 2799080.1 2599396.1 1711531 3421212.4 3497054.4 3309298.8 3208520 3281107.6 2487529.6 3203056.5 3030988.9 3525325.9 4095698.1 2901221.7 2484928.5 2989465.4 2448379.3 2745762.3 2648533.2 3093121.9 2093353.9 1889864.4 3756599.2 2243394.3 3394199.9 4291181.4 2030967.9 4028835.4 2756321.4 2744555.2 2520165.6 2437103.4 2614940.3 3748695.7 2290932.4 2585730.9 2348371.2 2080146.8 1805340.7 1130292.2 2642798.6 1177802.5 2068441.4 1560543.8 2674418.7 2330849.2 3203756.2 2371074.9 3653127.5 1775224.5 3182349.6 3892343.1 1646098.1 0 1876634.4 2378580.7 1116691.7 1922266.4 1879488.1 2086968 1971951.1 2498866.5 1618339.6 1988516.8 2538728.5 2045763.7 1906839.4 1972281.3 1898025.3 2134401.8 1677173.2 2136473.9 2123822 2152178.5 1957704 2256338.8 3270726.2 2360867.6 1905292.1 2541520.6 2715052.4 1913140.1 3294501.1 2094647.6 2885514.2 2558242.9 3780143.9 2927889 3672391.3 3183384.8 4078979 4256646.5 4865725.7 4282662.5 5346653.8 3916216.3 5008947.1 4185643.8 4302742.6 2754432.2 5507663.5 3627025.8 2128392.2 2166168.8 4442652.3 4838888.5 2410683.8 2188598 3263442.1 4637293.8 3954275.8 1718316.3 2810568.8 2726543.6 3459096 3258440.2 4092238.8 1710766.9 1990020.1 2887088.2 2147878.8 3104967.8 3977191.1 2273696.8 3134882.5 3840260.2 2584441.5 3353132.9 4744790.4 3213854 4215900.7 4838783 5475352.1 3690825.9 3616239.7 4346781.4 3882984.9 6078971.4 3210408.9 3476422.7 1876346.7 3661039.8 2335909.1 3202578.3 3052136.9 1977567.2 2389931.2 4013228.6 2623717.7 2683563.1 2409245.1 2825540.3 0 4838725.7 0 4077004.7 4302318.7 3868300.1 2590869.7 1303299.5 2642903.2 3696784.4 3252113.2 3029983.1 2589323.8 666225 2578274.9 1918100.1 1646614.6 3277397.9 2309393.3 1083128.1 4098180.1 2232614 3438131.8 2468283.3 5282101.4 1584316.4 2638941.7 3982102 2434142.1 3072316.5 2221832.6 2569123.2 1935236.5 3578549.4 2135195.1 2047872.6 1909678.6 1926953.1 3354132.6 3943233.7 3169159.7 3543998 1454054 3640143.2 2566173.2 1113829.5 3394626.4 3599407.4 88.1121_161.3 C02640 3-Methylbutanamine;Isoamylamine;Isopentylamine M+H Unique InChIKey=BMFVGAAISNGQNM-UHFFFAOYSA-N 88.1121 161.3 3 88.5091_101.7 10747988.8 2399262.6 910648.9 2494534.7 3626718.4 1145640.8 1470833.7 4466871.3 2160878.8 1974962.4 2762921.8 2206001.4 1422817.2 1171572.2 2510061.7 1160801.1 2475887.6 1849094.1 2302606.8 2385467.2 1605334.5 896725.6 882616.4 4353097.4 1201028.1 1708330.3 1291060.6 1893125.7 3504702.3 915926.7 1095348.8 1140513.9 1104739.6 983635.8 1227563.9 950217.8 1807876.5 1255324.8 1403342.8 1026658.1 1062456.6 2885607.3 1820706.8 2311816.6 1790626.6 1646733.1 1192722.2 552292.2 791122.8 1520526.8 869911.3 2952511.2 3033856.2 1619750.2 1395127.1 999657.8 703324.2 411807.5 219842.7 1860103 2458603.7 1316792.2 1467736.4 399304.8 2468959.1 2312456.4 4536363.3 671811.2 4944304.8 2185276.9 4607055.2 1286098.9 1865587.2 3759808.9 1503340.3 809912.4 6080917.8 783117 910938.6 2116786.3 2289128.8 3987636.2 4033620 258222.9 580630.7 491437.7 1290641.2 2698323.4 2251530.7 902366.5 3812404.5 2546470.6 5459876 586972.7 606985.8 1563771.5 770186.9 248621 1598446 79603.9 1516876.5 891464.9 1704686.1 2320261.2 1430666.5 2331765.1 2358252.1 2866367.7 1691975.2 1246839.3 6671873.1 2825294.4 1332794.7 1131482.5 8317041.8 0 3853819.5 2800857.3 1582620.2 2072392.5 133680.5 2150766.7 2193945.9 3830996.7 1022426.4 1136298.1 1957390.8 2118527.4 2797969.1 1747213.6 580523.7 962012 1182205.1 643128.4 300584.2 1300626.5 888335.5 1877810 908664.4 1055958.4 109796.4 165071.2 917497.8 1215151.1 1993880.2 2108276.1 1664722.9 1447057.6 2275006.5 975522.3 1422511.6 468991.2 540197.3 911369.1 6531272.6 1897190.2 2081030.1 2846665.2 916325.7 2386327.4 266318.3 3320594.7 1335761.7 1352555.1 1911126.2 2269130.8 346521.2 1784474.2 2140735.9 2590334.5 1436787.5 1888188.2 986543.5 1538021.1 541779.6 1141170.7 1279024.4 2302738.8 2849776.4 5323712 2941490.6 518107.9 1053958.7 927326.4 3479531.5 1191213.8 1958522.6 2740201.5 1312255.4 56824.9 0 2302468.6 928698.1 1699574.4 568353 0 5453842.1 1568564.9 4295808.3 3098776 1155757.4 10300369.9 1459344.1 997945.5 1886848.3 1870051.2 863082.7 2903726.4 2638853.6 1647001.7 2236032.3 967855.3 3496052.1 2512799.3 2806730 725298.3 1810517.7 2288179.2 537451.1 2042533.1 639677.7 2035512.1 612385.3 849791.1 0 1953639.6 0 1971431 1795018.6 595155.3 1124769.8 992095.4 1298462.5 1450064.5 3297465.7 1242258.4 741922.3 2305728.1 2002674.6 1152796.3 1765750.7 1918026.5 1609770.1 844760.1 708805.2 362693.9 541551.1 88.5091_101.7 - - - - - 88.5091 101.7 4 88.5091_19.5 1664695.7 267272.8 272125.7 223732.6 223105.7 190405.7 237098.9 241133.7 377155 215882.2 206562.7 340458.4 200064.1 170278.7 339102.1 188633.1 163479.8 197566.4 185219 222701.9 177123.7 337754.8 169592.8 186979.8 200417.8 235480.9 214266.4 243846.1 305826.9 197997 159433.4 154640 250771.8 185120.3 208968.5 334996.8 201542.2 192984.1 243174.3 199578.6 241263.1 185127.6 271212.1 199131.6 235265.1 161207.8 187648 206032.3 172003.6 276435.9 230528.7 223456.1 346497.1 945193.9 522437.8 305717 124607.3 92314.1 116601.5 540137.7 276815.9 147600.3 182405.4 175217.6 167097.3 290493.4 243521 434595.4 210220.3 364894.1 202765 152912.2 239751.8 177687.1 307520.4 204015.3 321765.9 316155 135200.2 214614.5 326740.6 208805.1 265009.4 85052.2 68168.1 147303.5 199607.4 291614.5 113905.1 358323.5 107744.2 92226.9 164760.7 149228.2 72638.5 941019.8 183970.9 145513.7 121719.6 111341 190131.5 490675.3 183140.5 191807.3 246872.2 173765.8 442120.1 186885.8 668042.4 171760.9 284348.8 178287.6 789934.5 151780.4 187220.8 427396.8 287654.6 113654 152253.3 274282.5 149822.6 277566.1 363759.9 162170.7 15785.5 305493 433774.7 149464 120926.5 239203.9 148115.5 148735.2 129898.3 460791.8 87819.5 120200.3 176521 271780.6 163236.5 137048.7 176410.7 173978 96512.4 140515.1 178675.5 210309.2 261037.1 520889.9 209193.7 126864 251430.1 168665.6 216608.8 184961.8 256036.4 162799.3 141145.2 239556.7 147491.2 202971 148089.6 341376.9 232420.3 161593.2 1136757 174298.6 120827.5 159043.8 158075.7 131413.6 179574.9 189319.5 194428.1 210532.1 177771.2 138153.6 1088941.8 298733.5 149334.9 189175.5 282008.2 316629.1 602803.9 153427.7 590291.9 344841.9 528280.7 205929.8 187315.7 145182.7 140222.8 162321.2 137132.1 176554.2 378913.9 156236.3 191611.3 445695.3 120333.4 183011.9 163688.4 140921.5 443724.6 163635.5 518469.8 127234.3 128639.9 221905.5 138464.3 562865.2 260424.5 117735.5 215345.1 236902.7 273550.1 117652.8 396276.3 210619.1 176348.3 190245.2 462568.7 192478.9 175185.9 182823.8 114299.7 116618.5 107093.3 162438.3 564756.3 141247.7 146099 127702.9 170114.5 189455.2 508483.6 424859.2 84588.4 124627.7 118325 160406.9 819579.1 1135785.1 280818.9 107435.1 159543.7 192984 110054.9 88.5091_19.5 - - - - - 88.5091 19.5 4 88.5091_251.7 2669671.7 2809221.4 777355.8 641906.7 2870935.3 11121581.7 937847.4 1377153.5 4332559.7 8181208.5 9392494 634496.6 5129295 580688.4 1000488.1 3118233.4 1144890.4 13688412.2 3186546.7 12749021 1180828.7 7079907.1 831799 3133403.1 1600930.6 627595.6 346022.3 3480247.2 5625543.4 584602 578253.6 535198.3 770930 1498314.9 1596552.1 329142.5 742772.7 514033.2 5086018.8 5204167.5 206813.9 2059246.9 840068.8 1631223.5 595454.6 377652.2 449436.8 730769.7 787467.2 1445843.4 880514.1 1474126.7 1663930.6 1520096 381596.1 444213.2 246776.3 2166355.3 576703.4 10658720.3 665357.2 0 7848861.6 2247832.9 10502124.7 4249615.7 254818.7 12574796.4 1375732 545129.7 182480.9 4391871.5 3011272.1 10120406.9 8589168.9 5814412 585562.5 466663.7 783081.5 2242879.1 3965026.4 2890193.3 3264385.2 261881 721781.7 6344353 489078 2235163.8 414380.9 360213.8 16599.2 2175790.1 2413985.8 281145 264773.8 2150886.9 6341512.2 338348.4 464638.1 834403.3 505418 3880577 3311563.7 5942776 3175762.2 1076908.2 3549199 781031.8 2859909.9 1690339.7 2543262.6 1266268.4 13951426.8 404584.2 2881910.5 596698.3 950328.3 881869.1 1299043 752104.9 1116554.1 661798 9510389.8 1254572.1 242870.3 662503.3 4000590.5 783061 876981.5 765619.1 503768.5 308659.3 2292957.4 2422361.2 415479.3 568781.5 876547.7 9375556.5 10997509.2 308816.8 5789443.5 388011.9 749619 1137573.1 331573.8 7907038.2 2715685.1 2575429.2 0 1240331.1 11375366.1 786471.1 7929547 234060.1 10600640.7 218196.5 1850336.1 869718.8 704458 4610407.2 202902.8 160488.7 571866.6 273298.9 308813 1546640.9 2555253.1 655291.2 2402291.3 1750082.7 418519 5182957.2 5040793.4 11130000 536885.4 459975.4 361528.4 6248983.2 820886.1 751629.8 535051.8 362652.4 455579.8 6689819 305505.8 446030.9 7842007.4 4851891.3 2170288.5 927734.3 151374 686249.4 324962.3 3651063.1 248212.1 4902721.4 1957054.7 8676646 2110713.3 9820726.4 1432436.5 1321805.3 1434377.6 7806781.9 1427810.6 1468937.3 3344342.8 3910554.3 1593327.8 1195751.6 1177445.3 1474388.9 20355450.4 1399487 1663557.5 0 2734034.5 1312314.6 1769519.4 1262202.2 1511118.7 1141750.4 1819533.5 1693665.9 0 1352340.9 0 2105249.1 1167157.1 1301751 2311192.7 934701.3 1292484 4597407.6 1571269.7 1049635.2 1256023.3 1791280.2 1470966.7 1263377.3 1353494.4 3111916.5 1237701.1 1229734.4 1413387.9 1735922.3 1149527.2 88.5091_251.7 - - - - - 88.5091 251.7 4 88.5551_82.1 532772.4 202258.8 171930.7 38103.5 4989606.5 308885 6879263.8 5866736.8 0 418353.1 2746473.1 0 0 4040934.2 1730825.2 0 7437252.2 326189.4 757119.8 0 134919 422811.2 16564938.1 1174074.9 113565.7 6158975.2 159133.5 3960378.6 2641370 360478.8 0 0 229494.9 3818193.6 2910843.5 136486.5 129089.1 2564446.3 0 351089.4 0 1876467.6 0 0 0 28353.2 0 0 0 501018 4157059.7 0 0 457794.6 1738073.8 6618379.2 0 0 5138239.2 8419472 0 2372305.5 0 2168477 1767651.9 1899762.5 0 0 1348484 0 0 0 0 0 0 6383844.5 0 0 0 0 0 0 0 0 0 0 0 2965407 0 0 0 0 2101533.6 0 0 0 2565730 0 0 0 0 0 21402473.5 0 0 0 0 0 2900914.4 0 5495494.2 0 1028057.5 940827.4 3316823.5 3059203.7 1022780.8 0 0 882896.1 999698.4 0 955371.5 961429.9 0 1679496.8 0 1191671.5 1445070.9 861201.3 3045995.2 1030735.4 4977797.9 1062199.6 991446.7 1020427.7 903853.9 0 2347590 927975.1 908852.1 1012697 3322322.7 1849080.5 997847.9 2361357.3 1102061.2 1091849.8 1143347.5 672320.1 914850.5 1167672.3 3108825.3 110473.3 737613.8 0 456256.8 2333467.5 290372.5 3328551.7 790098.8 297554.2 2037791.9 409264.3 334646.7 15473388.7 635621.2 413319.8 681162.3 0 379448.8 8256562.8 934126.6 566416.4 388001 0 383352.3 0 0 4940198.3 1310182.7 790242.4 0 7234394.7 0 3086321.2 793502.2 2764629.5 923865.3 467820.7 856219.2 4448330.1 781489.2 3854129.5 670780.7 541219.6 850743.4 845046.3 752982.7 0 0 0 0 3497671.2 0 0 0 0 0 0 10877098.3 3392262.9 1082339.2 256125.1 178526.9 0 2015708.9 0 0 0 0 7385392.6 2259984.8 5141796.7 0 3976347.4 0 0 0 0 0 1795597.4 795663.9 2753861.4 0 0 4112252.6 2816753.9 1339720.1 2594823.1 0 0 0 0 289160.5 0 0 88.5551_82.1 C08270;C19278 L-Canaline;Canaline;N-Nitrosodiethanolamine M+ACN+2H;M+ACN+2H Multiple InChIKey=FQPGMQABJNQLLF-VKHMYHEASA-N;NA 88.5551 82.1 4;4 88.5616_81.5 2947273.8 1577848.2 1604191.3 1444619.7 1152047.9 1337076.7 1381830.2 1514944.7 1970592 1020906.7 1525049.7 1180000 819207.1 1193663.8 939814.3 1029159.6 1578793.4 890503.2 1784270.5 1563420 1269070.7 1465621.6 1510606.4 1734386.2 1708587.7 1653941.3 1529317.9 3536452.1 2280285.3 1765096.6 1634565 1079869 1267397.9 1098418.2 1491287.4 1300224.9 1632182.7 1207192.7 1878257.7 989672.4 888213.9 1159562.1 902270.7 1561945.4 1370360.4 1815821.5 1325311 1921724 1441873.1 1206737.5 1368555.6 1966056.2 2790864.2 2891876.5 1125174.2 802031.2 1678169.6 1599536.6 892858.3 1206947 1202535.5 2207456.3 1554010.5 1080806.3 1800701.8 2215600.9 2265126.8 1642511.8 1082747.3 2035232.2 1505746.4 1125545.6 1294984.3 1467557.9 2053824.1 1960770.3 1359591.8 1599294.5 1636495.4 1528653.4 1065799.2 1874097.2 2210094.5 960824.1 1206671.1 2229141.2 1292222.1 1230703.4 1205584.3 893007.3 1325976.8 956958.5 1430096.8 1568383.6 1587501.8 1463905.5 972910.3 1270982.2 937545.4 1425784 1268579.6 1602267.2 1194221.7 1571607.8 1582437.8 1362388.9 1525636.7 1196647.5 1298970.9 2108004 1596872.1 1777545.4 1494798.2 1321313.2 1910812.4 1247927.6 1577131.9 1436397.9 830621.6 1302814.8 852842.2 2263993.9 1239447.9 1411649.9 1528240.8 712109.9 1672627.9 1835571.7 1266743.6 1686758.5 1176306.9 1204805 1724765.5 1267351.7 1051928.8 1171183.4 1650700.9 0 1839414.6 1129081.4 1215307.9 1126563.3 1127742.2 960307.1 1413252.8 1438681.5 2683560.9 2707782.2 3224186 1402160.1 2899150 492543.9 763264.7 794831.8 1343570 798516 1455756.8 1445558.5 1182805.1 1639436.2 1144806.4 1085178.5 1101918.5 1416097.1 1119826 1175284.9 1375928.9 1206694.6 1977395.5 1686744 1802491.4 1628692.8 1159005.9 2768556.8 679308.3 1578121.1 1717557.2 1976521.6 2117755.9 1949271.9 2202149.9 797901.7 1228673.8 1478544.6 2111344.8 1520247.9 1532867.1 1446677.4 1568334.4 1307772.6 1396934.5 1503130.6 1105073.2 2256316.5 1597924.1 1510852.6 1816565.9 1617182.5 1393958.3 1459988.8 1543871.3 1496173.2 1936421.4 1367927.6 2412102.6 1801477.8 1313523.5 2001904 1753437.4 967564.6 1635622.4 1503251.3 1726021.3 2563997.6 2437118.3 2040260.7 2386870.5 869443.4 1264092.7 1919295.3 1688635.4 1540550 1661825.3 1927606.1 1671384.6 2027236.3 1913686.9 1940761.5 1457741.7 1091756.6 919414.5 404107.3 1146184.2 1242289.4 0 1337310.2 770719.7 1577912.8 1163500.6 1175970.7 1126346.9 1705763.3 1379291.2 927501.5 894746.7 898353.8 1340835.5 88.5616_81.5 - - - - - 88.5616 81.5 4 88.5648_96.1 16164425.8 10244178.9 10618062.3 8135940.7 5781793.8 8982007.5 8703548.7 7843963.2 7854433 6554430.4 8216171 6207369.2 4083031.5 6484756.3 6197355.5 5597291 10340084.1 4339878.5 9796761.3 9262401.3 6586222.9 8564896.7 8136690.9 10203233.7 6660716.4 10658816 9688692.6 1490334.8 11279973.6 10609765.4 10255964.3 9215435.7 7415407.6 6260578.1 8157090.3 8139569.6 9039774.7 7517143.5 10033256.7 4857881.2 5484512.2 6540256.4 5446521.4 8732911.3 7794781.3 10254971.5 9101862.9 9600603.9 8214448 8185006.8 8821572.3 10714350.6 14481879.7 14897150.6 7277459.9 6091196.9 8876966.3 10008007.4 5009542.9 7995301.8 8600139 11841211.5 9174631.6 7066184.3 10584016.6 11224471.7 12429051.8 8006569.8 6645872.1 10178299.5 8986070.3 6150968.6 7349381.5 8894999.3 10811404.9 10244982.2 8036049.3 9099266.5 9161718.9 8218336.2 8044327.7 10760804.8 10325422 6022570.3 6746624.8 10326461.4 7243819.6 7237447.1 6786729.3 5552874.7 6207606.9 5346313.3 1785488 7761794.4 7455333 8606372.6 5837262 8090932.6 7190839.2 7207054 7278335.2 7531794.5 7692589.5 8455304.8 8917698.6 6588593.6 9305196.7 5846157.3 7650292.4 11311787 8793505.1 8656831 8952707.3 7980655.1 9224289.2 6925579.3 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4508127 5327018.5 1598468.5 1883909.3 3382270.9 2634130.7 3815957.9 4607968.1 2346942.3 6250020.2 3767151.6 4010256 3543741.1 2625355.8 4476930.9 2966004.8 4378662.6 3248781.1 3127785.2 2253417.5 3069701.9 2823889 5698676.4 3326715.5 3506024.1 1885837.7 2422298.9 3165707 1343875.1 6636497.4 1120366 1674277.8 1733654.3 2793820.2 1475341.2 3817332.7 2995035.9 2479604.8 3141265.5 3294070.6 5506649.2 3693530.2 2046196.9 2514860 3213102.3 2187540.6 3057069.8 2127530.3 3205466.5 2194153.3 4174557.4 2325854.3 2785417.3 4584634.8 1747118.4 5511713.6 3364818.8 2522190.2 2094612.3 1613885.6 1993325.8 4311528.1 3562596 1726539.6 2363303.2 3656897.5 3030098.9 4394344 3465002.4 2562179.7 3819637.5 3323976.3 2264888.3 3045768.7 2369556.6 2198102.8 2416195.1 4236578.2 3596769.5 9676560.1 3419959.8 5481614.4 3039355.5 3184564.9 3457081.2 3942625.6 2721713.7 4510236.9 5349112.3 6523434.4 1104271.4 1857574.8 2169706.6 2226246.8 4273885.1 3958576.9 3045098.6 4986749.4 1731309.1 2196394.2 2262635.4 2921829.1 7671332.8 3173139.4 3807340.7 2010594.2 4531894.9 2735597.7 3746298.7 2483761 1975467.3 3467609.6 3786771.4 3175283.8 4067858.5 3019165.2 3032050.8 3332598.3 2379093.8 1577666.7 2338249.4 2249387.2 2222592.5 4494981.3 3102090.8 4321621.9 2184233.5 4271747.5 4073246.2 1921964.9 5009587.4 1827993.9 6201668.4 4047162.2 3328980.2 2577148.9 3165151.9 1835313 8311006.8 3688173.6 1636892.7 2284457.2 2786085.8 2467495 1465247.9 3741901.2 5166295.2 4013837.7 5355812.7 1626784.6 6979021.4 5239844.7 2017220 2552943.1 1189578.7 3101293.3 3891577.1 2895738.4 1880826.7 3503645.3 3083014.9 5245731.6 1584357.1 3937405.9 4371468.2 2132675.9 3967099.8 4617536.9 3322289.2 2801895.3 4273359.5 5266621.7 3630081.3 1481728.5 2881988.9 2153454.7 924220.1 5851047.3 1251704.5 4000266 1854026.1 2619606.4 3334061.4 4144262.1 5178360.9 2560108.9 3227735.1 3054245.2 2630675.8 89.0418_60.2 C02123;C02504;C03328;C04411;C05994 3-Propylmalate;alpha-Isopropylmalate;(2S)-2-Isopropylmalate;(2S)-2-Hydroxy-2-isopropylsuccinic acid;2-Isopropylmalic acid;3-Carboxy-3-hydroxy-4-methylpentanoate;3-Carboxy-3-hydroxyisocaproate;(R)-2-(n-Propyl)-malate;(2R3S)-3-Isopropylmalate;3-Isopropylmalate;3-Carboxy-2-hydroxy-4-methylpentanoate;2-D-threo-Hydroxy-3-carboxy-isocaproate;2-Propylmalate;2-Propylmalic acid;Malic acid 2-propyl- M+2H;M+2H;M+2H;M+2H;M+2H Multiple NA;InChIKey=BITYXLXUCSKTJS-ZETCQYMHSA-N;NA;InChIKey=RNQHMTFBUSSBJQ-CRCLSJGQSA-N;NA 89.0418 60.2 4;4;4;4;4 89.0426_202.6 0 928302.6 612655.6 716470.8 1613558.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 739209.5 617609.9 0 729617.2 750662.7 0 0 0 814784.9 0 0 0 660725.2 0 0 0 0 0 0 0 0 0 0 0 0 0 1419544.3 0 0 935216.6 2136716.1 2017128.3 1968459.8 1913771 845917.6 694222.2 0 0 0 0 0 0 1556844.9 904037.9 785369 0 1078002.1 1364375.6 1883128.3 0 619306 0 0 0 0 1207971.7 0 1805930.9 1035088.5 1104745.6 0 0 0 0 0 817633.4 833418.3 0 925045.4 494461 1010354.5 0 0 685409.1 792393.2 0 0 0 0 912065.9 917628.3 0 0 0 0 0 0 820389.5 0 0 875075.6 0 0 0 0 0 747378.7 0 0 0 0 0 0 917630.4 0 845528.5 0 919463.6 391492.3 1070117.3 636615.1 0 0 774707.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2361326.1 0 2474122.8 0 0 0 779003.7 0 0 611496.1 0 1045464.8 0 0 0 0 377144.3 0 0 779988.6 0 0 0 960186.2 0 0 0 1712358.6 0 0 771287.8 0 0 933824.6 0 1115177.2 857977.8 1132844.2 0 0 1819359.2 1275610.9 0 1030167.7 0 0 0 1172627.1 807137.2 600499 1102551.2 1087810.2 0 0 0 0 1156600.9 841889.3 1385156.3 0 1346594 1621338.9 0 1024504.2 953032.3 1278428.1 999680.3 0 835063.6 0 701302.9 0 1712348.1 0 1630529.2 0 0 920622.8 0 1031606.7 1121425.1 0 0 0 953655.2 0 197538.9 336157 0 1286345.8 0 196902.4 1110224.7 0 0 0 983642.2 0 0 89.0426_202.6 - - - - - 89.0426 202.6 4 89.0597_183.8 3151481.7 3057049.4 2020423.5 2112847.1 1960308.1 1226492.4 1886207.5 2042881.4 2162430.4 1224071.8 2379702 1924046.1 2366875.8 1829603.1 1724460.3 2009185 1944986 1832739 1896760.2 1557350.6 420943.3 1232608.1 1818111.6 900508.9 1157576.5 1353174 1882157.3 2127578.9 2298705.8 374848.3 763938.6 1679843.2 1104572.5 2089289.8 1275402.8 2193503.3 2029928.1 1516149.3 2501893.5 1194703.7 2314778.8 1843282.3 2076233.9 259280.3 654053.2 757303.9 1847636.3 1622368.1 1318350.8 794379.3 1787774.6 1769765.3 1146641.1 797459.6 1142678.9 873209.1 1191412 973178.2 794022.2 1899815.9 1389899.4 1166398.3 954118.7 660454.9 1165496.1 1601164.5 710886.6 1258288.6 1851437 1255727.3 2300170.1 2263166.3 3024037.6 1882893.6 2502544.1 1943689.7 2498662.6 1664685.1 1619445.3 1801588.5 2195435.4 1323544 3218990 1121672.7 1249071.4 1871898.5 1614859.1 1580415.8 1623360.6 2151662.9 2494545 1990802.1 1876822.6 2361725.7 2325182.7 2640359.5 1807547 2684792 1998270.4 3623304.8 2575241 2868539.1 1917470.3 3873904 3552564.6 4077699.9 2032705.7 2232045.5 1486670.9 1502782.9 2181159.2 1994319.3 1748184 1205374.4 1618107.8 1487887.7 1408653.3 1275185.8 1749242.6 1275267.9 1164322.6 844006.3 1602404 1165449.7 1006199.7 1425284.8 1638578.5 1462714.6 1400985.7 1154625.8 1253425.5 1713562.3 1409539 1128034.6 1205493.1 1267379.2 1320314.4 1493710.3 1222033.5 1089213 1439231.4 1469848 1041731.4 1292739.9 1120415.4 1413534.5 1676612.8 1699474.2 1812275.6 1316923.8 1383039.1 1872882.6 1354002.8 1247418.9 1639991.9 1476618 665709.8 3274627 693895.3 1239348.7 809532.9 1624629 624841.3 1489414 1113132.9 1070748.3 1983616.5 906802.9 1729477.4 2139249.7 1364316.4 2528547.6 2002895.8 1733628.4 477951 1194767 1833112.8 2343961.7 1079204.6 2325689 2901597.9 1773237.4 1452239.1 1800410.4 1088301.6 1875477.6 2477816.5 1127589.5 1623413.3 2072348.6 1076850.5 1759931 1803371.8 1430150.9 2384342.8 1783550.1 2723904.9 1516297.8 2466577.9 2099454.5 1944820.8 1718764.6 1443280.9 1615232.9 1294576.9 1225207.8 1782305.9 1118472.7 594891.6 1247130 1255810.8 1891109.9 1530547.6 1206350.4 1777416.2 1666120.7 1365733.3 1141224.4 1742561.7 762114.5 389736.8 1150003.4 2819406.5 1615352.6 1207983.6 1645447.5 1251302.7 1940267.2 899356.1 1763963.5 2126092.1 1137880.5 598276.6 1487723.3 2164280.1 1867279.7 2141230.2 1773794.2 1617492 1737879 2470711.4 2451674.8 2934735.7 3230862.5 2926176 3432039.4 2507434.2 89.0597_183.8 C00246;C00466;C00810;C00849;C01769;C02632;C14440 Butanoic acid;Butanoate;Butyrate;Butyric acid;Acetoin;2-Acetoin;3-Hydroxybutan-2-one;3-Hydroxy-2-butanone;Dimethylketol;(R)-Acetoin;(R)-2-Acetoin;(R)-3-Hydroxy-2-butanone;(R)-Dimethylketol;(R)-3-Hydroxybutan-2-one;Ethyl acetate;(S)-Acetoin;(S)-2-Acetoin;2-Methylpropanoate;2-Methylpropanoic acid;Isobutyric acid;Isobutanoate;Dimethylacetic acid;Isobutyrate;14-Dioxane;p-Dioxane M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=FERIUCNNQQJTOY-UHFFFAOYSA-N;InChIKey=ROWKJAVDOGWPAT-UHFFFAOYSA-N;NA;InChIKey=XEKOWRVHYACXOJ-UHFFFAOYSA-N;NA;InChIKey=KQNPFQTWMSNSAP-UHFFFAOYSA-N;NA 89.0597 183.8 3;3;3;3;3;3;3 89.0652_82.2 1002990.1 2229406.9 2053690.3 704209.3 6266976.1 1951010.6 1817493.9 1771247.6 2014978.3 7484041 575991.4 833496.9 0 644905.1 2640984.2 656871.4 940228.3 777773.1 1017127.3 3819243.7 3537054 1997723.8 1674840.1 2656942.4 1024196.8 1250222.3 1921413.3 0 0 3556544.1 660506.4 2467042.4 613091.8 586157.8 6741341.8 4430096 771622.9 1315360.8 1817938.3 724719.1 686333.4 610648.8 576232.4 733382.8 3167946.5 3425550.9 2884974 2161109.7 731252.6 2817172.4 2874729 546397.1 665548.4 570192 2633029 2625922.8 1314860.7 3797234.9 1920029.8 6731440.9 1821827.8 4258868.3 2007264.2 1935571.9 6998262.8 1354651.4 556458.2 2402639.9 6317776.1 1268638.1 514825.3 0 2021216.2 2167225.1 556740.6 1685992.9 4161949.5 822734.7 521569.9 4650617.2 2087070.4 2739211.6 2172207.4 1580236.7 2162673.7 2104633.3 544498.6 1639803.7 988032.6 1575493.2 1062033.1 788142.4 0 4475723.6 4538418.1 4380790.4 1112049.7 1888023.6 2084659.1 2025277.2 6290557.2 3300710.7 809350.8 5356396.5 6187940.6 1590758.1 2170085.3 1514289.7 4775595.7 979551.5 0 3852614.6 3545841.6 854145.9 2457448.8 488171.8 1045260 329425.4 928360.2 898437.5 493489 1449984.1 2465408.2 1706887.8 888481.9 0 3213991.1 4856526.5 2064088.6 426171.3 3480316.3 1559310.3 4654162.9 413630.6 165133.1 1545258.4 728516.6 0 1583656 769461.7 2296401 3416304.6 1841449 1554168.7 2534284.9 2061168.9 880707.7 549002.6 526410 1532492.3 1227991.1 794376.7 0 2637707.3 3071373.3 1913891.9 861326 3258517.8 1836145 172518.9 3526839.1 4612779.7 1713513.4 2679900.5 1873967.7 8056583 1642409 3049412.7 3584775.7 2523637.2 2014370.4 683485.6 3224834.6 779712.3 148706.8 1889649.7 1061627 1397632.8 2485856.6 1837926.9 1423887.1 3834065.4 529031.6 341464.6 793093.6 5227897.5 2820326.6 641278.2 2535637.7 1631953.5 1050575.5 323898.8 291759.1 562835.2 5383143.9 1180971 2979685.7 284235.5 572911.4 584650.6 1104199.2 555328.9 5170456.4 5940045.2 1127201.4 1065722.3 238741.5 464948 2873690.1 1797224.8 1464341.2 1906738.7 2910846.2 1682283.9 1290446.5 3813392.6 446564.5 3678676.9 670307.6 2823196.9 910828.2 900351.6 2322821.1 738123.3 1948340.4 1768342.6 2545676.8 2609531.7 420470.8 1374105.3 5036527.4 2033596.5 637979.6 344490.5 0 732329.3 534458.9 3764587.6 4159245.2 750667 3920314.3 2731899.4 3389828.6 3538013.2 3181264.2 426419.8 369639.9 89.0652_82.2 - - - - - 89.0652 82.2 4 89.079_138.8 2880504.1 1043556.7 724403 1598724 0 3205862.1 4422398.4 2835536.8 4324430.4 3855872 3816540.3 0 0 2346812.1 3332958 4000165.7 1816474.7 1344914.1 4359612.7 2750318.9 1749679.2 3124669.3 0 1749911.7 2218509.7 796413.6 187594.7 3487472.6 2996605 0 2254098.6 1203612.3 709241.5 2023849.5 2879370.3 0 1313367.4 0 3418879.5 4704181.3 0 0 0 0 3044226.6 3795170.1 3148673.7 2434847.6 831517.5 233202.4 883150 551723.2 1664538.3 0 1490793.7 1536325.5 2191457.6 2003666.9 1116048.6 2806849.4 594086.7 2546311.2 432575.7 1282486.2 2873425.1 190251.2 2864579.2 3004424.8 2053085.2 3702080.3 1187547.4 3494029.6 3460099 3765390.9 696285.9 1157617.3 0 2742337.9 5340806.4 4588462.2 4163524.4 1942438.7 1979011 1980306.6 2129318.8 2105791.7 4217631.8 5105553.8 3806225 0 0 2310186.9 0 2742629 0 2042881.7 5759598.9 1414719.2 1287597.6 2823621.8 0 1231467.7 1847794.3 0 4559907.5 7950254 4761139.4 5082313.4 2706076 2429345 3261714.7 1921010.3 3419440.4 1473679.6 1720714.1 2639420 1916615.5 3698332.1 0 0 2279997.6 3094879.3 699576.9 1175474.4 0 1681612.5 3164276.7 999613.4 2126770.2 2511775.1 2043782.7 1637864.3 2668993.8 747377 775602.8 1717083.8 1516605 2001285.7 785042.5 1918081.2 2427799.4 0 2158374.6 0 2422195.7 2879529.2 1720146.1 0 1147440.8 1410113.3 808757.3 1312609.8 435084.9 1708086 4020978.2 2834053.8 1793828.8 3350276.5 3039129.4 2718987.6 1122281.1 2562594.1 2267385.1 1186775.1 1960125.9 2529437.1 1130944.6 1931731.8 2438422.2 2791786.3 4830132.3 2285956.6 1706261.9 708889.8 2876980.8 745869.2 4727170.6 3534622.2 4378269 2089955.3 4861632.4 2595216.8 2490989.7 1979455.2 1854435.5 2676937.8 1134862.4 635349.9 1793869.5 648776.9 4563031.3 4498467.9 742069.9 3194885.5 4186466.4 2678041.6 885392.6 1210139.4 876377.2 942880 556544.9 1048620.1 2047634.2 264118.3 3098355.9 2398634.9 1332248.9 3355611.1 3657588.1 2394035.7 3023026.2 2213113.4 2481217.8 3257670.6 1645657.9 3398793 2004966.7 2072615.5 0 4429420.2 3481383.7 2846777.7 836432.4 0 0 2169609.4 2745791.7 3941386.7 256935.6 35112 6018301 0 4183729.5 2791030.4 5380461.2 0 2151932.1 1129346.1 2374547.6 2325715.5 4333327.3 2430928.9 4388972.1 1299303.6 3603752.8 1466648.2 2975165.6 89.079_138.8 - - - - - 89.079 138.8 4 89.079_287.3 6345024.2 5181614.8 8990932 3166381.8 1943196.5 2556987.3 5473495.3 7441282.4 5759354 1626489.5 4647637 7223984.4 1845409.9 2563101.7 6453954 6745888.3 7418803.7 2585576.9 6560617.4 7434900.3 4244367.1 6799914.9 3435524 2955645.4 1426287.3 1556408.4 194896.5 4174294.4 3170387.8 5325726.2 9082193.7 7863244.2 7869320.8 4328206.4 6265299.2 4478493.6 6865308.9 4546760.9 4907313 8703802.3 4807916.6 5455720.5 5133173.3 5177865 6261474.1 7139117.9 4773052.2 1157228.1 1542303.9 4749345.1 0 1011416.6 0 1850367.5 3361209.3 1961532.4 4050203.1 4886100.6 2580210.3 2206106.5 6016847.9 4837916.9 4131082.9 4843371.2 3350969.2 2117708.3 3953748.6 1155021 2148135.6 4902015.8 3058194.1 5044655 6535406.6 4268694.6 5997162.6 0 7901319.6 8087304.1 6199613.8 5464137.2 5018199.2 4717096.8 7285984.9 7319068.4 8335935.4 3568764.8 2536617.3 6258671.8 933353.3 4929890.5 5200617.5 6416908.1 7515045.7 8911058.2 4999181.9 6889610.5 7559771.5 5876767.7 4179304.9 12624280.3 8762460.5 6462507.5 6948410.3 11054962.4 8998964.3 10996938.8 3999229 5160926 7398121.6 5825693.3 997940.2 7330283.2 2875284.7 3208721.2 2754041 4869074 6629919 3856394.7 6651478 3431775 4448378.4 4343821.5 4130389.9 3627906.5 6140061.1 2579626.4 2243247.5 4476991.4 3279639.1 7270730.5 3940410.1 3690211.9 3754445.1 5589541.9 4711094 6389644.3 1847529.4 3443273.3 2506478 4724396.7 5219301.7 4828667.8 4297123.6 1143351.8 3455153.7 3294306.6 2518362 0 1538997.1 4914179.3 0 3121949.2 3238481.3 1536188.4 1762468.3 5133825 5573513.3 2958130.9 3730332.9 3701808.3 5483580.6 3431505.9 7780193.3 3612324.1 1868954.5 2661147.8 5743481.4 4063909.5 4282994.5 7392722.2 8054144.7 3137207.2 6631253.9 2895430.8 4214466.8 1231999 6664177 8191957 3073310.8 8378600.9 5312840.8 5505345.1 8612397.7 7746910.3 8247917 3788873.4 5174377.9 9206231 5020946.3 5427520.5 1567465.7 8124156.4 6518465 3900891 5793367.4 6197824.3 0 7056275.4 2059701.5 1266289.5 1716927.4 4281324.8 4655468.9 3431787.9 6152878.7 1302235.1 1866853.6 6070193.3 4901029.9 5219439.3 5303505.4 5990997.1 1762553.8 4887084.4 6890319.9 6790572.1 8560306.5 8551149.8 5694145.8 1727759.7 5742738.2 8535278.7 0 5234772.8 9477193 6247046 3037236.3 1373509.3 7165248 6120319.6 1840562.9 8787803.8 3614171.9 5428749.7 2206102.7 6318353.3 4837392.7 6339046.1 7825410.8 5693395.7 5311884.6 7733307.8 9207394.1 7742139.2 8058265.1 4945986.7 4790933.6 89.079_287.3 - - - - - 89.079 287.3 4 89.1073_292.2 6281128.3 3219488 3435464.5 3326813.3 2595932.2 2234441.3 2548763.1 3067130.4 2576730.9 2976638.4 2804472.3 2729382.8 3112106.1 2771070.8 2773314.7 2554983.2 2578639.1 2299110 2316351.8 2244942.5 2639826.6 2531462.6 2428735.7 2758817.3 2550629.4 2723505.4 2688128.4 2464832.4 2381853.3 1842653.8 3228772.1 2263090.3 3113798 2522119.9 1958450.6 3074657.1 2667640.8 3215282.2 2264527.8 2621650.3 2575413.3 2023546 2338935.4 2470891.2 2381417.5 2973252.9 3038215.3 2575929.1 2915728.3 2844860.8 2465197.8 1394418.7 1292094.5 1293926.9 3100944.4 2362991.9 3237465.8 2695883.4 2027733.4 3181739.3 2166608.9 2524377.6 2753330.9 3295680.1 2735922.9 2884916.4 2219741.3 3389134.9 2472703 3006537.3 3360053.3 3176009.5 2995775.2 3239969.3 1563234.8 1137799.9 2676682.4 3247396 3047873.8 3240001.1 2911778.9 2884392.4 2395972.7 3149770.7 2065850.9 2976067.7 2932692.5 2980530.7 3166626.7 2423077.3 2059459.5 3294115 2659023.5 2072106.5 2400798 3026029 3241214.2 2818748.8 2546160.7 2089210.4 1378917.1 2712287.5 1910032.3 2514546.2 2841248.3 2803516 3375570.6 2437536.2 1745731.8 2540587.7 2599192.6 3048751.7 2616005.3 3045435 2313331.5 3080167.4 2980906.8 3237574.6 3194188.4 2897496.9 2748159.3 3024913.1 2579685.3 2245871.6 3059861.1 3134423.5 2558201.4 3436322.2 2950061.7 2823215 2972694.1 3132392.3 2809828.6 3350364.7 2897716.9 2661682.9 3000234.4 2227887.7 1695383.4 3140424.5 2141197.3 3169038.7 3745190.7 3483824.9 2923151.1 1799677.8 1387782.9 1661242.7 1251601.8 1613227.5 1055982.8 2840333.5 1944430.1 3308401 2261313.7 2327666.5 2583453.2 3081521.6 2832390.7 1894887.8 2423479 2363896.5 2193382.7 3421927 2101765.3 2067457.4 2746151.6 3400931.8 2777158.5 2205058.5 2870371.8 2987648.2 3193194.2 1758499.6 3374319.2 3289579.5 3517661.1 3203968.6 3193010.4 2179876.2 2753537 2862542.1 3293332.3 3358225.9 2676923.9 3282423.9 2988148.5 2492975.4 3571387 2567362.2 3625287.3 2542834.6 3469197.8 3095460.8 2223190.1 2952229.6 1675243.6 2309244.2 2108702.5 1704034.6 2835359.9 2355592.7 3053432.8 977599.9 2936468.7 3198071.6 2391695.8 2938352.4 2904752 1766465.7 3305878.5 2582889.3 1592954.7 3351348.7 3555677 2433330.5 3194295.3 3191311.5 3149606.7 2706880.9 2570708.1 2202299.5 2212604.2 2203225.5 3086891.5 3170421.5 2166426.4 3149180.1 2039579 2934505.9 3037503.9 3232720.3 3379932.7 3272136.1 1219848 3212158 2982091.5 2799387.2 3160233.6 2218912.2 3186331.2 1822321 3659401.4 2820242.2 2927072 2663232.4 2994203.3 89.1073_292.2 C00134;C19227 Putrescine;14-Butanediamine;14-Diaminobutane;Tetramethylenediamine;Butane-14-diamine;12-Diethylhydrazine M+H;M+H Multiple InChIKey=KIDHWZJUCRJVML-UHFFFAOYSA-N;NA 89.1073 292.2 3;3 89.1073_69.4 12935288.6 17512281.2 12996079.7 30816587.7 19937972.9 14194577.1 9604820.7 19954705 8123173.9 9950072.8 12241545.4 15992779.8 11118021.7 7581324.8 8324066 12767633.7 8390281.7 11029183 13044005.2 6627565.8 8048790 9305639.1 8126472.8 7708319.7 8894681 8921346.3 10403328.1 8266016.4 13973229.2 8181955.9 10424627.5 9303335 9171676.6 19336101.6 14340087.1 7779979.8 19114616.8 10114599.9 13922352.1 16129975.4 11299063 11971563.8 11059254.5 7566108.4 16212031.8 7659046 9930949.9 9903113.4 8995261.1 9280840 8511656.5 13225803.5 10062331.8 10607016.3 13593500.8 12647957.4 10530145.3 11365840.5 9868755.2 9396503 9830068.1 11458193.1 8973311.2 9381124.5 8630991.6 11048608.8 11801480.7 10185127.6 9401963 8737457.9 7226382.2 11733076.1 11010963.3 10455718.1 8794224.9 21657289.6 11785364.5 8170038.8 9727115.6 10207699.6 9276906.7 9042639.5 8080166.6 7233274.6 8198801.4 11466577.2 9698658 3559947.1 9578618.7 13334958.2 10790250.6 11072079.4 20936846.4 10630642.5 9482580.3 10118966.1 10682689.2 10972269.2 10073023.8 28566364.6 8326101.1 13325402 12165662.6 9094205.3 7907300.4 10830182.8 9279440.4 9416518.7 6452385.6 7519385.3 8555022.9 17037601.3 6704701.9 8513229.4 12827661.7 10519661 12745518.1 7813380.7 24261209.3 15376574.6 9163816.5 8029329 19124929.7 15576494.5 6877939.8 8900202.2 8337747.4 7482929.6 10798597.3 13274594.1 20508658.3 13623679.6 19235510.1 9595947.5 10039685.2 8287131.6 20532670.3 17572236.7 8834141.4 9012724.9 9124774.2 8127699.6 14560161.6 9771354.8 8211968 6743759.7 6840112.5 6870580.6 9707321.6 9865595.9 7511097.3 9240744.4 8504911.3 14786163.9 9500691.9 9328271.8 9163263 9377050.2 9831662.7 9214338.9 7906286.3 9359343.4 13656340 7022987.8 11940179.7 8390391.2 18463642.8 8970196.1 8654986.6 8097929.3 8066454.6 18276970 15245197.7 7685076.7 8476575.1 9128255.4 6225987.4 16980325.9 12258886.7 7121281.6 9187737.4 19884546.8 16610960.1 6949248.9 17564987.4 9935106.5 8937387.8 13535279.7 14694897.7 6620341.3 24887540.4 7131202.5 16305253.1 14166100.7 7646831.2 15239253.8 7057649.3 16968059.2 8373151.1 9155676.4 8052556.1 7644852.1 8391524.5 7857281.8 9564377.8 8868909.9 8918137.7 8498167 11263124.1 6056176.5 10334783.8 9443043.9 9246185 18638153.2 7871131.7 9212507.8 8790093.6 24577962.7 8207683.7 14976573.1 7044649.9 9876478.4 13290062 14776974.2 8085011.5 11706260.9 9548692.9 7657100.3 15072202.5 12192345.3 7227184.7 15147284.9 8105896.4 21710289.5 13322381.8 8881706 17391410.1 13796148.8 19290578.5 19753240.7 8483905.2 8524607.8 10055592.7 9760470.8 15211143.5 18910656.5 8048917.5 89.1073_69.4 C00134;C19227 Putrescine;14-Butanediamine;14-Diaminobutane;Tetramethylenediamine;Butane-14-diamine;12-Diethylhydrazine M+H;M+H Multiple InChIKey=KIDHWZJUCRJVML-UHFFFAOYSA-N;NA 89.1073 69.4 3;3 89.5068_288.2 173222052.3 252934194.4 31950085.4 5982655.5 63111225.7 44833678.1 24219540.6 33658322.9 194328627.4 23239414.2 168997436.3 29599937.4 35032853.3 15774854.9 125057243.4 10198215.7 18712303.9 24086345.7 84428239.8 0 43040256.6 68296568.5 22082898.5 24607987.7 99898386.5 783358.4 10225088.3 99460413.5 74995080.1 20036795.4 7454722.6 20934024.7 10745282.2 6774196.1 79619192.5 25280047.6 12863093.1 3817653.9 79432209.9 33457276.8 17110797.8 58889878.3 61497300.6 28403494.8 18752734.6 4114001.7 7786966.5 17602211.5 11026677.4 22237405.2 13659642.6 7814222.8 155482434.2 32235397.2 32817561 26630504.2 25394617 22601544.4 18148692.6 106839740.6 41702164 12894039.2 130634116 97997670.5 14712254.2 226125582.7 10436463.5 211154886.3 58498298.1 16596531 105938086.5 84312397.2 22148417.8 179925787.1 50516551.4 77400784.5 15213705.1 17732601.2 10153140.6 10283110 79880249.9 53371347.7 11472923.7 7485645.9 8242651.8 11154952.7 20473106.2 7155514.9 4285939.2 6541081 9422051.3 46711688.5 71186079 11573749.2 7285545.8 37148053.8 50743747.8 3409982.8 704313.3 10566404.2 14458842.3 13024377.7 9795312.4 116880235.2 32907544.8 17216504.7 63528005.5 12301876.8 25053970.7 17676698.4 133750106.1 27060357.5 179065973.6 16944954.3 52768417.7 15886807 46621885.5 24997842.8 32871009.2 18175768.8 19308784.1 31652514.2 164123888.5 12982573.7 15089860.1 13230913.8 76110963.6 8657911.1 13769442.8 32745369.4 14007345.5 15659958.3 14867072.6 30946198.6 17764674.4 15026720.7 21285455 56080455.9 21516143.6 13538146.1 83161352.2 10936478.7 27191925.8 14345148.6 12273477.5 145358251.7 264462180.4 34178141.6 9794037.8 26334881 196229335.1 16814182.7 151862185.1 16445279.9 156917407 13473563 72949691.8 17860476.3 258003537.9 14405565.3 9907991.8 21295171.9 10493916 10373427.8 10820818 47998986.4 42572157.5 10346792.8 13835119 13191297.4 9957988.6 15887903.8 68193657.3 121785929.1 13522886.7 4996133.4 11167634.3 98976576.5 14487669.5 8965718.2 11547687.3 11866651.4 9755027.5 37082619.6 12782850.1 8899373.1 72676090.4 88500187.7 55494169.2 83026569.6 7386070.7 15545391.2 9460137 64538214.4 10997124.5 94501716 11888514 99487822.4 17572642.2 125962134.2 22462228.5 22016772.6 22531116.9 62851123.9 28531036.6 21643628.2 52481886 30525448.5 33760519 30337323.7 30021337.6 26082288 371691217.7 38350165 22772337.4 80914821.9 29581125.5 27558251.8 25150698.2 26899730.6 22244951.4 28101657.9 36328493.1 20223635.8 19665997.7 20851383.9 22995567.2 23435531.6 25378053.4 28934721.9 52655426.6 22177974.9 26965263.9 103601664.6 57602280.7 20759925.6 23783709.2 28893235.9 27860252.8 27273745.3 28888275.8 38251242.1 27828179.2 20089285.3 21363273.8 21182286.1 25134258.7 89.5068_288.2 - - - - - 89.5068 288.2 4 89.51_112.9 1694307.9 477048.8 914349.8 201684 482377.9 464658.7 501996.9 1206543.6 505148.4 799190.6 598619.9 555604.2 501276.2 465096.6 396539.4 698503.3 338983.1 403530.3 590990.3 640346.1 1221129.1 337748.8 253666.8 313779 426500.5 1285284.5 0 180431.3 175340.9 125709 499689.6 214085.5 289161.9 322769.1 280071.9 381271.7 565333.4 383902.6 297478.9 474462.5 288457.2 207634 536467.2 235391.6 334159.5 306481.1 412758.6 268241.4 118334.8 115100.1 2013267.3 0 0 716670.2 190298.8 289645.2 341558.2 387827.1 286461.3 412613.6 522347.8 375923.8 321969.9 348123 314575.6 520876.9 275770.9 362564.3 336921.4 323836.2 349028.8 338130.5 335389.1 290800.5 0 0 817723.8 221733.5 311485.6 1591196.8 297166.3 316224.6 1618924.9 272505.1 264290.1 306277 344755.4 561081 292389.1 271035.4 354614.7 1179396.9 292334.7 312987.9 312124.2 273733.5 550321.3 2248208.2 0 0 0 0 373537.8 751395.7 693650.4 2135838 992750.2 260462 165078.5 300050.3 208279.6 369902.4 236998.7 253899.9 380396.4 281891.7 492680.2 239812.7 437005.9 558761.6 754078.1 287617.6 309815 1983466.9 729065.7 277385.4 421951.6 619897.5 324392.7 390480.8 274577.2 343740 362916.1 598587.5 308808.9 309916.6 419827.4 437667.6 266728.7 395645.3 334802.7 313006.3 302141.1 599591.5 329146.4 528312.4 0 0 0 0 0 887505 249109.9 306418.2 482673.6 301615.1 421510.6 350216.1 346087.1 322607.8 448837.5 314379.7 1010297.6 292553.5 321401.8 1470091.7 484039.3 350102 564204.8 548365.2 955598 904566 440512 155622.3 196453.4 344496.9 719200.9 410334.7 338797.8 353150.3 363158.9 568706.5 383695.3 348663.5 482406.8 447694.2 466468.8 463661.4 587059.3 389164.6 320515.4 403042.4 333726.1 332893.9 300181.4 272480.7 2920295.7 158660.6 500933.1 0 0 0 156650.7 676068.7 232262.3 292096.4 193488.5 255383.2 319991.6 287808 380471.3 983573.2 278270.1 914340.1 237350.5 314630.2 279973.7 458445.7 269615 331192.3 561067.9 610168.1 957723.3 0 138245.3 1339031 1042846.5 345961.2 209484.5 634741.9 980184 274500.4 270872.2 281308.3 352089.7 264806.5 642761.1 262144.4 360577 532971.1 284705.3 299910.4 303911.2 164053.9 70138.4 2307125.2 1107335.2 89.51_112.9 - - - - - 89.51 112.9 4 89.8322_62.4 1797818.4 1405763.8 3218753.2 1216862.9 2407900.3 3302611.2 1843258.3 1244077.2 2497113.9 3499836.2 1217409.1 1794764.9 1916835.8 3050388.6 1941090.4 925428.2 874241.2 2286149.2 6557563.6 1610529.8 9096385.5 1745531.4 2841073.8 2011638.7 0 6209853 8094813.8 2233896.4 2326299 1946441.6 5329783.4 1749362.8 2572079.9 1137116.5 1985779.3 2286263.1 1739354 9500955.8 2500788.4 2526220.2 2541701.6 3422878.2 2232468.9 2873279.5 4573755.2 1224599.4 485938.4 2243878.4 12180998.5 3978405.6 11599602 7865202.4 0 0 967233.7 1861728 2933153.5 6437853.1 3917899.5 2228062.1 14848423.6 934779.8 1536813.4 6094642.4 6419683.6 3527860.8 2169387 1011510.4 8425610.2 4640278 2278940.3 2596522 2863070.6 5018274.8 1396785.3 5657006.7 1683813.1 0 1810107.3 2756767.4 9796314.6 1780232.8 0 1049411.4 1885876.9 1158328.9 2985819.9 2319701.3 1499296.6 2634495.2 2007767.3 1818581.5 2126753 3247763.4 1023307.4 1013382.6 2907675.7 1876146.6 3043340.7 3963984.1 7059822.4 8377534 5785123.9 8093311.3 1675970.3 825068.7 2720705 0 5234456.9 974250.5 4152489.4 1897600.8 978586.4 1527238.8 4417636.1 1792961.5 8653752 6268864.6 6452654.3 2484413.4 2790687.4 3490243.1 3126231.9 3256255.8 982859.1 2413380 0 560648 1331101.5 1360052.8 2220853.9 1819194.2 1539278.6 1930003.6 3662888.8 2728275.1 1304161.1 0 2716226.3 2575164.8 1556923.3 3472696.4 1229566.6 1734786.1 1058136.2 0 10987798.3 0 2231407.3 3889062.4 1732227.1 12720132.9 1922511.7 2328180.7 2635163.7 6199465.6 2107711.6 1355867 1504381.2 2404199.9 2229885.4 3017258.9 2116619.3 976606.4 3620315.9 0 2693389.9 323318.8 5877200.1 1796825.5 1320551.3 1230411 8383163 3517881 8619657.4 783086.1 2648963.7 6206295.7 2301168.4 814511.4 993727.1 935082.4 2013291.2 3205640.5 1187272.7 4453731.5 2588602.2 5181985.7 382636.3 3697550.1 1845580.7 5329013.8 5201090.7 1256082.3 7451810.5 609276 8165489.5 1319922.9 3039715.7 1594715 1564345.7 4068696.2 1932848.8 4013931 3138586.4 1607511.2 3317143.8 2574513.7 1528119.8 16856811.1 4760420.2 1317049 2959056.5 1822501.3 1184833.6 5656601.4 7993911.3 2154870.5 2065563.1 2146317.3 2804863 2636524.3 4140639 1507194.3 1878059.2 2024056.6 5123431.2 5469809.1 2208245.6 3202228.1 2102025.2 1906493.9 1726505.4 2420930.6 0 2263619.2 2511860.7 2634099.7 11196676.2 2774519.2 2697813.1 3208434 2131137.3 1471553.5 1475315.6 1447740.3 2297700.1 89.8322_62.4 - - - - - 89.8322 62.4 4 89.9528_26.4 2051859 0 0 0 3121535.5 3173791.8 6474228.3 3724368.1 4135937.6 6747318.6 2563691.9 3270480.4 3513082.2 1273871.2 958344.1 4221019 3235746.5 4013461.9 4024752.2 5292299.9 7477676.3 4764982.3 2090448.6 2212617 4217110.4 0 0 1377259.4 4227692.1 2831914.4 4456898.2 3348543.1 1671746.6 6184479.4 1604465.8 754330.7 4474705.9 5171499.2 2395860.8 4796052.2 3851887.5 2595670.2 2544394.3 5532195.5 3193984.5 2896309.9 4304853.6 3115330.7 0 0 0 0 0 0 3822845.5 1302805.8 2947069.4 5450040.4 0 3732928 2341059.9 4414158.6 2276571.4 3242558 2105106 3957669.5 1829333.3 3235096.1 3910789.5 5397220.9 4971445.1 5765014.5 4395659.3 3276128.8 0 0 2308151.4 3149892 3108321.7 5803756.1 3186.7 3013010.5 2139525.4 3164467.8 2573742.7 1290967.1 5146016 2864712.9 4524676.7 3874233.3 2749728.5 3705814.2 3386958.6 8118461.4 4914938.4 3915296.1 4653702.7 0 0 0 0 0 0 2180261.5 5244251 4296720 2121685.6 2568917.4 4448865.5 4633993.6 4503422 3938108.5 1412438 2648595 4738183.2 2022954.8 3499607.3 3921212.6 2699898.7 4816981.4 1658112.9 3561388.9 3615260 0 3634516.2 4669836.2 0 3895353.9 4879395.9 3386674.2 2469519.7 10724375.4 2697062.9 3662639.8 3316806.6 3463238.2 2415976.9 0 3553734.9 3789760.9 2558350.7 3429744.9 893748.3 2556123.8 3545011.2 3950944.1 0 0 0 0 0 0 3376108.6 1154382 4351865.4 2527517.1 4080707.1 2735691.4 4044013.3 4062383.3 6655316.5 1842570.8 3444448.8 5336541.2 2527116.8 3898510.2 5417681.4 4677184.2 3016326 4296494.8 4457432.7 2854796.7 833590.7 0 0 1321481.7 6050383.3 5184104.7 5386803.8 1274166.5 3778144.7 3043968.5 3230360.3 3197530.3 6121775.9 1876817 3707471 2517092.7 1873900.5 3322588.1 2383620.3 3028391.7 3871109.1 4626133.2 5813532.8 2627330.4 0 0 0 0 0 0 2980608.7 2961939.3 2466253.4 3335983.5 3337017.1 2869966.9 9332602.5 3833660.2 2455560.5 3369712.2 2428859 2316206.6 3662479.5 2797507 4254823.6 2896525.2 3393584.7 2939400.1 3932464.6 2792181.5 0 0 3701021.4 10664682.3 3166783.3 3263499.2 3439053.6 2906691.7 3670365.4 3459560.3 4537804.3 3325721.2 0 3491235.9 2288033.2 5189765.8 3145720.8 3728892.3 2788275.1 2528412.4 3002659.2 0 0 0 3539942 89.9528_26.4 - - - - - 89.9528 26.4 4 90.008_255.7 10430723.3 2605967.1 0 355140.1 3961850.4 7986518.3 931060.4 4347202.5 1354308.3 1084271 1245051.5 668747.1 8413238 356859.5 0 4037526.4 0 20261377.2 5206278.2 691141.7 71683.5 1567533 728970.5 1488558.8 3963221.7 854492.8 1200073.9 9141557.9 11360934.7 641926.9 511508.3 0 74953.8 0 0 0 3068891.6 306679.3 8044533.5 2758299.7 510871.4 2959391.1 0 2789400.1 943813.8 0 1112521.9 0 393476.2 753510 440213.9 2080020.3 0 2558260.5 1558899.8 383626.9 376761.5 720619.9 8475.5 7378053.8 3437316.3 731983.9 7966426.6 6780307.7 11356380.8 4405856 440057.2 16526049.4 3589261.1 346566.7 562322.1 0 3517657.7 18361194.4 0 3709811.9 630020.4 432056.4 961573.2 1600784.2 7120759.2 3531286.1 4855527.3 310534 387118.9 2404110.5 853534.4 2770518.5 469588 363253.1 1713949.2 2334708 1308721.4 320495 186975.7 1597550.2 10886081.1 1100992.9 0 237153.8 236372.2 3167788.3 5815028.8 10093042.7 2112561.6 1089069.3 307726.9 966056.5 2789359 3852256 970722.3 239915.9 0 5136158.3 1875987.2 0 854831.3 500985.4 1626800.7 719097 1697939.8 1231338.7 9144741.9 1153801.5 745981.7 675095.4 3710642.4 459306.3 438519.5 580447.6 0 466991.3 0 2874516.9 258723.8 0 0 5761187.5 1016936.3 494149 6470586.9 0 0 0 494115.5 11224100.9 19820282.7 3395551.4 123803.6 0 4535455.4 709187.6 14342494.3 0 18929667.4 352437.3 2978710.2 392641.5 1487506.5 513818.3 582748.8 0 4255874.6 482311.3 548142 0 2717518.3 575070.2 0 637776.1 288552.3 2095971.5 4701939.2 2028389.8 1341091.7 1057152.2 624772.7 462953.1 745063 1029729.4 0 570229.2 0 6544299.7 0 446738.4 5593923 12620305.2 3746488 5576909.1 631022.2 439239.1 560558.9 4055887.4 0 3401199.8 3164212.6 0 1432477.6 0 0 1060872.2 0 6734995.2 0 0 3036568.2 7780508.9 1112738.3 0 1306594.5 0 23125762.6 0 1317558 3589873.2 3034120.8 1202903.1 0 865723.4 1269705.2 5340766.2 2345964.7 1645858.6 1767232.8 1158426.2 830410.2 0 1220019.7 1084615.8 2023465.6 841769.8 853973.4 3176204.3 5700857.6 1067138.1 1147540.3 0 0 0 1588361.1 0 927894.6 1339275.1 0 1101868.6 988274.1 90.008_255.7 C05703 Methaneselenol;Methylselenol M+2ACN+2H Unique NA 90.008 255.7 4 90.0084_19.5 1466028.5 320847.4 207227.1 221168.7 217219.3 215753.7 219443.9 201857.8 207716.9 202236.5 219793.5 227320.2 245667 181891.6 219733.3 169347.1 212970.4 193638.6 210062.4 230948.2 197579.3 211894.4 183307.4 200879.6 194634.1 241901.6 233352.8 213943.5 185413.3 201243.2 201321.5 188804.7 196654.1 186528.4 196461 189352.8 208113.8 195434.3 183476.1 219106.5 201873.1 201948.5 195703.3 206231 202299.8 191451.7 191971 176408.3 241331 250183.2 245581.1 289370.7 315983.4 567475 815850.3 382560.8 148751.3 185416.3 121295 327813.9 205953.6 152494.8 285041.7 276498.8 289504 187294.6 111600.3 470815.8 313190.9 165892.5 231049.8 165070.6 171428.8 493167.7 320154.5 330168.7 291176.7 259884 371215.1 167877.7 172439.4 189433.5 214624.4 110141.7 188099.1 146180.1 81396.7 216020.9 51839.4 59925.2 91948.8 156607.4 209829.2 139191.8 71448.8 175766.3 140788.5 179141.9 84406.3 101166.4 170482.8 194098 225081.9 244076.7 180754 243925.2 308110.6 236276.8 213540 303883.6 233561.3 228099.2 199234.1 228212.3 168113.3 151261.2 272727.2 178951.5 167346.5 177762.7 125052.9 238830 176887 177615 148605 120655 413218.1 125204.3 144207.2 211024.5 122341.2 127800.2 174647.3 174971.2 126329 178153.9 139774.3 1123678.5 342154.4 169324.2 171880.2 204647.3 216880.6 89910.9 151668.1 240654.7 450259.7 254277.8 271130.5 117512.4 143655.3 120552.2 174730.3 189411.3 189499.9 138235.5 525925.4 421804 289320.6 226046.5 123133.5 113167.8 171025 168834.3 138920.8 570598.5 101844.8 130803.6 256268.2 129201.1 269441.7 241789.9 300017.8 536669.3 151534.4 168934.9 206550.3 250647.1 142319.3 235582 163308.9 227367.6 123468 221800.4 155693.4 170020 280780.9 155453.1 187454.5 189802.6 125649.5 188895.4 204144.1 189669.3 261434.3 234457.2 357006.8 712266.5 211143.7 208200.3 173539 184969.8 256944.1 216358.8 174787.1 268403.9 188018.1 239035.9 193280.3 193058.5 232674.5 156032.3 202999.6 298511.8 195897.7 205594.7 239450.5 233700.4 180225.4 194507.8 158773.6 180712.5 193509.5 198683.4 1235246.6 205890.2 150601 224950.4 279410.9 182813.9 187091 161140.3 189984.7 197639.1 623585.4 207946.9 152737.1 181758.1 147161.4 319857.8 161250.1 123374.5 154942.2 193367.7 150507 169778.8 161986.1 90.0084_19.5 C05703 Methaneselenol;Methylselenol M+2ACN+2H Unique NA 90.0084 19.5 4 90.0372_185.5 3776806.5 2863607 3932817.2 2463210.4 2550243.6 3730965 3552144.8 2648404.1 2781953.1 2179084.7 2072380 2732801.3 2246899.8 2900399.7 2330261.8 2368737.7 3392334.1 1822001.6 2173134.1 2616374.8 1859519.6 2621613.6 1533861.9 2351879.8 2034049.1 1963481.4 1834237.4 1881445.3 3108171.2 1446817.9 2091652.7 2089120.3 2047634.2 2136536.7 1821264.5 2486632.2 1989166.1 1927106.3 1786918 1985031.7 2614800.5 961558 1957777.6 1979006.9 1582667.1 1896437.4 1755194.5 1392612.5 2010403.1 1677297.9 1634682.4 3214492.6 2183009 1680384.9 2563453.3 2504125 2096303.3 2237593.2 1829085.2 1454074.9 2453951.1 2388713.5 707267.2 2055730.2 2196653.1 2226133.7 1234109 1320528.4 2403680.2 2106086.9 3244265.9 2730189.3 2339508.6 2117041.7 4086393.4 1220119.2 1693896.8 2354851.1 1839216.9 1473192.4 2655625 1914570.8 2137089.9 2161268.7 2168667.2 1592718.7 879684 1063777.4 2248882.3 1771599.4 2239855.3 2102544 2454804.2 2117574.1 2859822.8 1986424.5 1691247.1 2361420.2 2292052 3025293.2 2609340.2 3818855.2 2172372 1637685.3 2616429.2 1709583.2 2422678.1 2734029.3 1943822.1 1749479 2296576.6 1959320 2859658.8 1932669.8 1713921.2 1611864.8 2117439.5 1558099.8 3094097.7 2249133.2 791822.6 2372791.2 2841797 1750603.9 2227044.9 1639307.9 2130591.3 2257762.5 1964303.8 2110394.1 1837543.2 2197119.2 1786769.7 1652799.3 280034.8 1997619.5 1439883.3 2410573.4 1744640.2 2334608.6 2324928.6 2147198.5 1197363 986843 1622430.1 2826900.8 2099291.9 2231978 2355462.7 2615733.9 1123744.5 2055650.7 2411292.7 2040780.6 1572954.9 2248036.8 1456714.9 1926666.5 3267567.5 1569238 3229752.1 1791661.2 2499564.3 1740803.2 1739141.9 1635377.5 1961404.5 1590856.3 2327410.3 2164256.8 1816480.2 2909328.8 1477336.1 1540419.4 2502065.7 2478706 2196736.5 1531371.9 1848420.3 1826233.5 2853810.5 3063530.6 1297092.7 1852877.4 2283791.6 1450802.6 2232870.8 1533025.7 1320114.6 1902419.6 2103410.4 2558723.5 3101269.6 2397852.4 1206419.5 1271308.1 2453369.2 1482382 3191453.8 1002917.2 2576304.3 3107152.4 884992.7 2369768.7 2068574 1693998.2 2174703.7 1296179 1189803.3 1967882 2065549.4 1720526.8 949085.2 1949413.7 2255339.1 1049106.7 2109185.9 2096849.8 2266226.9 2330854.7 2202039.8 1583535.9 1522062.1 3199495.9 2777068.3 1638655.6 1797654.6 2508486.1 1868872.1 3393338.5 2328426.3 851576.9 1641664.2 2065599.8 3270211.1 2269819.5 3057570.3 2413322.1 2496496.1 2415750.5 2276693.3 2222131.9 2425671.5 2047607.5 2557144.8 1266240.8 1765370.4 90.0372_185.5 C00409;C01044 Methanethiol;Methylmercaptan;N-Formyl-L-aspartate M+ACN+H;M+H+NH4 Multiple InChIKey=LSDPWZHWYPCBBB-UHFFFAOYSA-N;InChIKey=MQUUQXIFCBBFDP-YEQUQEJONA-N 90.0372 185.5 4;4 90.0393_67.8 1359700.9 1816345.5 2626915.8 1802873.8 2203110.3 1412879.6 2563948.9 2056712.8 2319953.8 2034869.7 2267328.2 2394854.1 2276283.3 1575281.4 1092491.3 1461552.3 1008967.1 3517709.5 7439648.6 1230265 2727775.2 1925708.8 912095.3 1930203.7 1977966.2 2432925.4 1386468.6 3774747.7 2038672.8 2413029.3 1935414.9 2142821.5 2641374.2 2643998.1 798310.1 4097261.7 2328596 4166121.2 2635264.6 2552313.8 987935.4 4035703.6 1589624.9 794063.5 2421169.6 1979704.6 1020400.2 859246.3 5329574.3 2990323.3 2202135.1 1502754.7 2257873.2 917126.8 1842888.7 3127362.3 2623614.3 2420556.6 2783811.9 2588346.6 959279.6 3527773.9 1559805.8 2699630.9 950545.8 2799427.1 2413762.3 2254487.2 6394356 2889014.4 3502236.2 3044397.4 2574504.7 3622841.8 878898.6 1979009.8 2982171.2 4168986.6 3946212.1 2563169.3 994780.2 2845407.1 2340764 2716309.2 3380648.4 1151836.6 2298968.5 5073066 968258.5 4622874.8 539186.3 968414.3 2166190.7 1196745 2625364.8 1051838.3 1348393.6 1153720.3 1274283.8 1249496.1 1509593 3022434.3 2906792.9 2083234.5 733452.9 1754686.9 3038249.9 3321113.9 1210253.3 1267860.5 2582468 1870358.1 989127.1 1001880.3 2519315.5 1748225.7 2910734.9 1849361.4 3760848.5 3539480.3 1071825.9 774177.8 667026.7 2929399.4 2437725.7 1527587.8 1435222.9 603641.4 3088021.4 4003603.3 1951975.7 2051842.8 1281325.4 4675599.5 6186390.1 2225989.6 3010913.8 0 2301030.9 632928.2 1155636.8 1639361.4 1027480.9 1932740.9 3444279.3 3259797.1 3792415.1 3397782.6 2939120.2 3179486.8 1745939.6 3275293 1496599.2 2830427 1397078.3 1728034.8 1809688 2247546.9 1492177.8 1368919.9 1694636.5 1438013.5 4547457.3 1680119.6 2849110.4 2114473.8 2020305.1 1169164.4 1672492.3 1236766.9 2373685.2 1627473.6 8688052.6 1663866 2669391.1 3036134.9 1705354.1 1938801.4 1548253.3 1663725.4 2174627.3 4682658.4 1576013.1 1899142 1493951.1 1396021.4 1838026.6 3947429.7 2182685.5 3829328.5 1676874.9 2039569.9 1887714.4 1746411.6 2905714.7 2176283.8 1468683.3 2947641.4 1649372 1216475.1 3522547.8 2363326.3 1862611.8 539350.8 4197658.1 3798621 725406.3 2331992.2 2160657.5 2918591.2 2336563.6 2155072.3 1470489.3 1204373.5 2307054.4 2368518.9 4027033.8 4524545.6 2390857.2 1798334.9 3836083.6 2743967.2 1860115.8 1644403.5 2138913.2 1781426 2065852.9 1586029.9 2244650.2 2404218.8 2545799.1 2462407.2 7033130.1 2633460.8 0 1368338.4 2395965.1 2426037.1 2877632.1 1240177.2 1466002.7 744396.5 2218536.8 2856374.3 1411529.4 393847.2 1873961.1 90.0393_67.8 C01624;C02666;C10667;C14784;C20327;C20646 Vermelone;34-Dihydro-38-dihydroxy-1(2H)-naphthalenone;Coniferyl aldehyde;Coniferaldehyde;4-Hydroxy-3-methoxycinnamaldehyde;Ferulaldehyde;3-Acetyl-6-methoxybenzaldehyde;12-Dihydroxy-34-epoxy-1234-tetrahydronaphthalene;2-Oxo-4-phenylbutyric acid;2-Oxo-4-phenylbutanoic acid;2-Oxo-4-phenylbutanoate;(3S)-2-Oxo-3-phenylbutanoate;(3S)-beta-Methylphenylpyruvate M+2H;M+2H;M+2H;M+2H;M+2H;M+2H Multiple NA;NA;NA;NA;NA;NA 90.0393 67.8 4;4;4;4;4;4 90.0496_68 3800687.2 2352147 1931242.8 3429677.7 2699855.3 2364636.9 4165422.1 2530528.9 2331370.1 3951986.4 2494388.7 8440206.3 2594377.8 1314352.6 2903529.3 5103614.5 2084174 2043838.2 2314022.9 2624621.3 2847263.2 4255157 2308249.1 2861797.3 2865518.3 2753565.2 1791665.5 1461737 3151251 4829101.4 2519315.1 1738160.6 2437081.1 3236516.7 3942303 5826312.5 3214744.6 3190209.5 1805195.2 2034869.4 3476143 1673671.2 5812126.3 1676609.2 1062004.5 3770671.6 2851739.7 3826851.9 9910430.5 1973242.7 2235867.8 4425247.3 5432164.1 2024064.2 1297177 2762360.6 1821991.9 1469253.1 4272573.2 6965780.9 4731594.7 3602127.1 3613360.4 2862416.9 4527445.6 4473671.1 4445218.2 1143434.9 3341433.3 3778660.6 2690555.5 3259832.5 3053300.2 3513997.6 5658471.5 3576493.7 3065735.6 2697199.9 2622872.6 4432402.2 2603342.1 4509322.4 4581166.3 1535651.8 2814663.1 467350.7 70457.9 1846136.4 851780.9 5378117.1 2370165.2 2067609.7 3049990 2433845.9 6132030.1 1929513 2688544 2028989 2557545 2823273.2 2290919 1787763.6 2525703.6 9511875.8 3620834.5 3088612.7 2818927.1 1449647 1602442.8 2584086.9 3330589.6 3024159.2 3531784.1 2123118 3809702.2 2476237.7 3283434.6 2969155.2 3189149.2 2300450.1 1346403.3 3371068.2 2090765.2 2564386 10553110.5 2927457.8 5010490.7 3207560.5 1913991.1 3266459.9 1816682.9 2388905.4 3178330.1 3108376.5 4318075.8 4602327.7 2541274.1 0 2307305.2 2490873.4 2413975.2 2349460.3 2691520.8 3935355.5 3886506.2 3919786.3 3604473.8 3866505.2 4804652.2 6654955.7 2962231.7 886603.9 1604298.5 7378279.2 3510200.9 11632807.4 2651572.8 2614101.6 2286485.9 2645063.5 3276108.5 3993387.1 3550105.4 3080709.7 2670156 3290623.4 2766758.4 3372592.8 2564167.6 3308317 3337860.9 3619833 3976764 1888664.4 3040418.9 3473721.4 3653811.1 3094948.7 1544544.2 1288420 3013108.2 3087032.7 2679692.4 2797541.5 2078270.6 4143847.1 3204088.8 3365205 2064043.2 1645691.7 4092000.8 2583730.9 1969897.2 3457142.7 1599683.8 2687489.6 3733258.6 2105623.4 1788807.8 4800250.1 3372681.4 2837017.1 2196701.8 1607576.9 2327820.6 6662702 4040207.2 4390299 3014569.4 886915.3 7434914.7 2762153.4 3684796 1326875.3 1134566.3 1632701.5 1791250.3 4066606.9 4278352.4 2795323.4 1615403.2 945595.6 3572153.4 2239979.6 3662909.2 4628901.5 3045297.5 3661342.8 5607440 3227603.6 3360562.5 2329163.1 3651541.4 2534481.4 0 1487202.8 5624966 4081104.3 1201056.3 3274760.8 867865.5 1892855.7 2191140.2 3622867 1792039.5 4129841.2 2835942.5 90.0496_68 - - - - - 90.0496 68 4 90.055_66.3 247711773 452623017.7 386614685.4 331804045 225274152.8 293120253.1 254603884.7 323888992.4 217479721.3 230665968.4 159424730.9 184555412.6 310365795.4 293623072 188613583 234245114.6 300174280.5 245646178.8 201530095.2 472574906.4 209158762.6 286191034.7 321802138.8 182394432.8 263712301.8 305409936.2 307990350.9 173813961.7 418632113.9 224117170 206220740 322167091 181760760.1 144347826.4 182185571.3 220958601.3 394554299.9 211790007.1 274254952.3 194042440.6 178808526.9 209051119.8 227042159.2 245202313.9 132123361.6 181348361.1 218780606.7 286827415.7 305349245.6 255667560.7 417862981.1 466175669 351437901.7 295012552.7 226866278.3 207955839 234974279.2 250868563.4 202746169.9 280539752.9 257174240 196656569.7 225990664.7 221758596.8 329734772.9 227945566.7 324283736.9 154788965.9 251354245.2 247130742.5 237990377.2 197120785.7 200547824.3 218942897.2 398054355.1 459995510.4 166316056.1 240551094 318156197.3 208622719.3 322868511.8 188929598.3 456488527.1 164668505.1 175781080.1 356929807.6 215841958.9 146434919.9 256986019 166626435.4 190167153 209371287.6 293096918.1 168603259 198549689.1 253613536.5 285058456.7 361396832.9 221990260.6 379681033.9 375736823 308426788.4 301535084 248402417.8 201707765.9 189718155.2 199529667.5 323501645.6 260770790.1 232915645 252658516 203509530.3 219477785.5 222011738.3 213334150.2 160797713.3 211256816.2 231068211 209398193.2 231010358.5 226195989.3 297953618.6 249588616.2 308897943.5 176630884.9 335074495.3 553974055.1 265793376 211704158.2 190149659.4 274775833.3 250551376.3 220811307.8 240360944 230242562.7 199948561.8 172692140.7 208248959.7 314500851.5 250314749.5 236538942.7 169343065.4 428953735.3 235205448.8 215657035.7 298960627.3 252813248.6 236816202.4 560211303.1 349328623.4 311012264.1 148568888.5 446166499.6 125531711.4 296016578.4 194070171.2 211296021.1 224491940.9 293165310.7 316072719.3 228081177.1 241455917.3 244683776.3 239378670.6 244099684.6 163110701.2 202782908.5 197359781.4 288737533.7 247663347.1 210089069.1 256890196 205237318.8 316145932.7 194558122.6 177889755.9 297482915 280640595.9 272388300.4 324367136.1 372332066.2 147595137.1 250854360.3 373679261.2 297809547 382669584.2 217352234.8 246682961.6 184868039.1 259499747.4 209660203.7 318022128.9 325611663.9 325336703.5 223827801 181570184.3 206925519.1 99373413.3 499434082.1 500714210.9 225105512.1 200306078.8 184788673.6 258636272.8 156570885.6 212343920.8 398484955.8 171508695.3 164704762.8 260384682 211157435.1 251120224.1 295589793.9 283203345.9 240129315 212730396.9 225103932.7 186179729 243007405.4 259881974.4 181334845.1 271388311 256061972.5 352660503.9 153675383.6 304593180.9 351754179.6 326597542.4 171500708.9 274071109 222910857.1 275229400.6 173036820.8 277853853 91737309.6 245422902.5 281109889.4 174462038 255408663.8 216811756.2 309935671.3 376591307.3 339443325.4 221954259.9 310903534.8 430487281.1 249840741.9 90.055_66.3 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 90.055 66.3 2;2;2;2;2;2;2;2 90.0603_68 1200539.7 1817478.1 2247290.3 2184998.2 8744106.1 2156564.3 2769010.4 3360509.5 2225435.5 2400050.9 2912645.5 1336520.7 7048650.4 2279400.8 3174484.9 1435724.1 6293636.2 1893411.3 6261839.4 4124336.2 6240620.2 1681065.3 2311250.7 3126124.8 3088116.3 3079953.5 3626386.6 7483228.6 3414650.8 4556977.7 6407503.1 4958436.9 6432524.4 3069594 5874463.5 2246870.3 1783667.2 6314150.8 2112119.1 2778338.3 4164958.4 1538673.4 2372220 3133201.7 3828492.7 4109863.4 2522769.8 1445618.3 2295204.6 6928528.4 3071607.2 3716722.1 1949856 6045662.1 8744889.6 2825082.6 3041934.5 8053416.3 4482967.5 4179283.3 5406801.7 11020996.8 1788455.4 3041131 4676087.3 3491934.2 3640552.5 3417889.3 4440478.9 3365522.9 3802219.7 3583707.3 4514678.3 4425750.9 806558.9 3310460.2 2233028.2 2080940.8 1229329.4 3264983.9 3389250.2 3449586 3242190.1 2251811.6 4528612.2 5267508.3 3626417.1 2159163.4 4226642.1 3991398.2 2790186.2 1429569.1 2115526 2291368.7 2998847.8 2520416.5 2417916.5 2654890.1 1519426.9 1788550.4 4561475.7 3778099 1156034.6 2555573.1 4481131.1 2236783.8 4178974.2 2712474.6 2659147.5 3161951.5 3123732.9 3821761.4 3216010.9 4674889.7 3772173.8 3128218.7 2894614.8 13705068.6 3279704.4 3094301.5 2179149.1 2243827.2 6948171.7 3453808.3 3268527.8 2176241.2 5032196.8 3075999.8 3618591 4502547.6 1742503.5 3509888.2 1147372 3529613.8 4039359.2 2918882.5 3103419.5 0 3127039.6 2499798.3 2949317.1 5924707.8 2207785.1 2446523.6 4319206.5 2219076.6 3558447.5 5542258.7 2183969.3 3329077.2 2120156.3 7156884.2 3064206.2 1514964.3 2912247.7 10833866.2 2859440.8 2949735.2 8324126.7 1551198.9 4939555.5 2479259.1 4770762.2 4550478 2605080.1 5250026.5 2930234.9 1680706.1 3152164.7 3504107.9 2325650.6 6466078.4 2140647 3574815.7 1748020.1 2847686.3 2510273.3 4178125 2114596.9 1801614.3 3958990.6 1927391.3 2502349.9 1624904.1 2256563.9 5975084.8 6727793.6 4132711.3 2560044.7 6350034.3 2509704 2583894.4 2697228.8 2568359.2 3332638.3 4707260.1 3056456.6 4549683.6 2912386 1990158.8 3473683.3 2571413.7 3614216.5 10589760.7 6249609.4 4128712.4 2162862.6 2530778.3 5144252.2 3237941.2 2334628.7 1442395.4 1543086.2 1829112.1 2921691.4 2362911.6 4339844.2 3819201.1 2358624 2319344.6 3216430.1 1652958.3 2083805 1458346.5 4619632.9 3901102.4 4934295.6 1444629.2 2621065.9 4339772 3596737.4 4433308.9 5376135.1 4652842.6 0 3737553.8 8698708 3216521.1 2254477.3 3586884.2 3196631.2 3321284.2 8261224.5 1766879 2921888.7 2313202.3 2531975.5 90.0603_68 - - - - - 90.0603 68 4 90.0707_67.6 5914743.7 1993968.1 2461781.6 1254837.1 2358991.5 1962801.5 2217560.2 2443231.9 2935131.9 2430089.9 3089878.2 5485183.7 1482237.4 1929589.1 1796957.2 1957345.2 1363969.3 2133580.5 3030858.3 1408739 1912308.8 1264639.1 1262976 1459344.5 2070253.3 2736865 1765567.2 1592609 2315401.8 8472059.5 1958743.7 1405128.8 3294587.6 962701.9 1108174.8 2324306.8 1592130.6 2749712.4 2459764.3 1878814.8 2212959.7 2575324.6 1232244 2633657.2 1467435.2 3781603.9 1296216.5 1729059.9 1796291.5 2286170.6 1537990.6 1361671.5 1951046.7 2411657.3 1578444.3 3910711.5 3227948.9 3213718.9 3369951.5 2601654.8 2120502 2960777 3215642.3 2687751.1 746486.3 1408111.6 1329787.6 1872204.2 3936985.8 4332995.5 3043604.3 1235484.6 3151239.4 3741083.5 673979.7 411191.4 979750.5 4391603.4 2590642.3 4408972.8 2155942.2 2852619.7 6687018.1 2771503.5 3838064.1 944807.5 1812882.4 1772410 2189878.7 1634170.5 3898409.3 851983.3 1930102.4 1722304.5 1901001.5 2072172.1 1313577.6 437502.8 1232165.1 1150983.8 1464705.3 1590543.5 1502622.5 2506947.8 795806.5 4008828.4 3304563 793161.1 1263813.2 1351012 2900263.1 1865529.3 1130575.4 1128816.8 1201994.8 2802067.9 3370384.9 3100589 1342712.5 2448185.1 1000636.2 953605.9 2622957.3 840636.2 3762981.4 1810596.9 1421611.9 1710921.4 3748327.2 782515.4 3628122.6 1983909.4 3105155 2572167.9 3230611.8 2975276.9 2817332.5 0 4318386.3 2002856.5 1509669.3 2414757.8 1095979 1740336.9 1317092.4 1695641.4 3515255 3439351.7 7352005.1 4275119.2 1634280.9 5304583.4 1344222.6 1638002.8 2777804.5 2600234.6 1361970 959836.6 892932.2 1783044.9 585465.1 1136016.6 1114818.1 1783260.9 1356209.1 4333303 1721456.5 3220334.3 3371020.4 1971207.4 1318044.1 2063321.9 5649875.5 1855069.1 1229525.4 2900985.7 2312379.5 4157297.9 3478722.2 4112278.5 1775323.1 4521862.3 2721298.1 1535022.6 1226253.5 1754549.9 2790923.2 1353530.6 1537398.9 1738290.7 1533997 1719847 1127682.8 1743473 1108239.6 2237455.2 2833038.7 5612739.8 1594739.4 1540562.3 1440505.7 824729.9 1711307.5 828106.4 2742722.9 1813899.7 863179 3385682.9 2758136.9 3978090.2 2194998.9 2253233.9 1545111.3 2909706.2 3395362.7 825692 3655054.2 4286401 2863611.3 2955721.1 778086.5 1170675.1 1839995.9 2569674 760775.2 1800575.4 1634934.3 3737874.4 2150764.5 2920649.2 2360596.8 1801033.7 1865340.8 4222067.6 0 2392520 1833034.2 3510491.2 7886223.5 1317848.6 2446143.5 1024047.4 1857737.2 2344619.8 1951172 1511356.9 3759552.2 90.0707_67.6 C17930 Dimaprit M+H+NH4 Unique NA 90.0707 67.6 4 90.0914_231.8 19144001.2 1442932.1 11830052.5 18981610.1 10657697.4 12738212.8 23152268.8 2787448.4 31250802.2 7599397 18851639.4 25286928.9 5495594.2 13965291.9 13856547.9 13759736.4 21544480.3 10880533.2 14135171.2 2162882.2 4267504.8 18648379.3 9293539.9 9017677.2 22169319.8 3175914.6 10878198.6 4246361.6 928656.1 25865153 5655703.7 8451857.7 14721394.1 4365697.3 17582883.8 26341753.9 21451632.2 18136334.7 28858948 22059127.8 11767003.3 22801601.4 22241534.4 7449781.2 8415650.6 5425417.6 2155435.9 5504955 10822327.6 15020809.9 30356060.2 16820075.9 16267794.4 25005058.6 4924070.5 15395313.4 18926688.2 20509037.7 9283134.8 11089492.2 14323499.8 32184697.3 333414.4 15802947 16199335 8741582.4 25861106.9 10949395.1 127466 27160094.2 10329448.8 19511161.3 10357428.1 5132257.7 21229240.3 14757194.5 8389467.5 13573229.4 0 12041333.2 9550245.2 7960517.2 33239651.6 3476819.4 22040362.7 19879508.2 17119199.6 0 9900180.9 15556318.1 13269057 18112867.4 5331290.1 12736080.7 2668734.2 10069953.4 18195262 0 21305872.6 11841577.2 25324463.7 6039104.3 8738833.2 9198997.6 12006218.3 8130764.6 15819464.9 7077408.3 12237767.5 23578983.8 17537855.9 17289567.7 4224588.5 10145326.6 11442957.8 12338076.2 4517207.2 18039640.7 7836095 15317901.3 17970491.3 6302973.8 9786650.6 8501750.9 23609053 19471285 8317761.5 11167658.3 4313986.7 15192981.4 25175997.4 6368676.5 9560296.1 29247119.6 13177048.4 1669093.2 25124487.9 1358922.2 20750227.9 6146075 21902610.5 9973397 4713648.3 7838591.5 21686485.5 9853740.7 14643182.7 43636902.3 21402118.6 10913435.3 25747006.8 24522246.2 25357930.2 5166079.9 22339186.7 15622499.1 24059014.4 5771172 11092163.4 14095623.9 1096743.8 7231823.3 7014940.7 3338131.2 8566033.9 30169392.7 14294531.6 10098404.1 10770721.2 4195216.8 1270756.6 5546410.8 11029567.4 16367087.4 15379364.6 7845615.7 26421672.3 15037144 5617204 15791626.3 27241800.7 12569194.4 1420984.1 21685139.2 11030538.2 10691082.9 4719751.6 15719744 2241744.6 16316312.1 10007812.4 24686910.3 14607137.9 26365614.9 14846451.5 36314994.2 12796400.2 16059988.7 12618551.8 11926231.9 18772020.4 32141038.5 15586681.8 11395125.6 29669177.2 15558296.8 32230123.5 5721155.8 12168793.2 31634697.3 9591615.3 1174822.5 9808811.6 15522287.9 6991226.7 17125444.5 7186014.4 9223159.2 6336384.5 5014644.4 24978310.4 10225338.9 17561671.6 23387549.8 8865171.9 12622501.7 19520284.3 5165160.3 10968131.2 20946488.9 29567463.8 18140409.8 1253470.9 14930703 3487077.4 12125287.1 8595988.6 11928773.2 16189341.8 17275555.8 3100323 16433442.5 6484964.5 5291844 25639969.5 13195789.6 1779846.2 90.0914_231.8 C01412;C02845;C19237 Butanal;Butyraldehyde;Methyl ethyl ketone;Ethyl methyl ketone;2-Butanone;Butan-2-one;MEK;12-Epoxybutane;1-Butene oxide M+NH4;M+NH4;M+NH4 Multiple InChIKey=ZTQSAGDEMFDKMZ-UHFFFAOYSA-N;InChIKey=ZWEHNKRNPOVVGH-UHFFFAOYSA-N;NA 90.0914 231.8 4;4;4 90.0914_287.4 13039627.6 20960749.3 15436014 14466687.3 5039591.3 14793267.3 17582277.1 13441417.9 16060553.5 4641600.1 4669819.2 15944516.7 9948199.9 15811677 24679355.4 8834982.7 31679226.4 26868783 15253210.9 25275830.7 5773953 26547987.1 25782398.4 25263207.8 23053688.9 28073238.1 20105407.5 18042470 20011220.4 24158587 11082116.5 1803221.9 36125383.3 19980711.1 13989514.8 15619333.1 23135820.1 23187545.2 16344763.1 20528800.2 24031551.5 35358799.3 19139981.4 30474387.5 16680441.1 11924138.2 27050242 5260782.1 17492611 17502830.5 2478292.4 7288923.5 22442111.7 18280126 34745304.8 8105078.2 12644179.9 21065432.3 15066772.9 10734781.8 27771151 29398199.6 17335007.1 20613391.9 2525999.7 12574526 34379542.8 15193858.8 18816426.2 25070842.9 24837110 25848411.6 13211132.6 20336733.5 11545823.9 18870811.2 5682596.8 28079121.5 18840086.8 22013763.4 19009110.2 16481480.7 19716995.5 17509331 24986583.8 1382649.1 12097448.8 2233081 18307794.1 20097225.3 8011359.9 14135863.6 5745625.4 22203941.5 14824689.9 13386711.3 25456931.2 35911059.1 19678310.8 24204397.6 9964678.7 17980804.7 16572457.5 19182627.7 21624514.1 19687369.7 7151051.3 23272883.8 33918252.4 22698123.5 5889789 18829293 21780001.5 14028291 8723316 22527217.1 21018337.3 5608455.7 19123212.9 11834082.7 3603451.4 15824658.7 21108659.7 27241276.9 26542381.2 8260316.4 10365590.4 27881823.7 12154134.1 29381993.3 18103756.9 11692743.9 26011538.8 32302098.9 3416330.6 14332322.8 17905473.7 2875497.3 25543818.9 23585789.9 19789902 19418791 16434840.7 20124979.3 24357272.9 17311200.2 2391935.3 10364491.9 34346523.5 21660124.5 9661461.5 29957644.6 30395596.2 15257299.9 7872796.8 17381677.7 22215493.6 13223796.2 25132379.2 10595375.2 20146458.7 14680029.6 9787946.8 6189487.5 16154371.1 24901027 15387655.5 8496454.3 25141045.3 9177928.3 17837274 17500323.8 14257772.4 18858107.2 30509442 16047321.6 18365613.7 21167335.5 12807419.9 28731102.8 11159500.3 19723857.2 12350433 16715476.5 9021573.1 9780893.1 18821067 9882688.2 4062332.2 30369198.9 18144280.1 34410992.2 12475217.8 33301863.8 35957422.6 35422479.2 19940423.8 22404039.3 28526985.9 8164534.6 13625855.8 11936233.2 22994984.4 22706290.6 18283098.6 20541862.5 17501261.5 14201283.5 23216405.4 10819833.1 31536231.9 22156195.7 14910423.5 27855865.4 18306308.4 31100225.6 12183618.5 3110121 13217042.6 13075369.7 9479609 15735905.8 23345662.9 20435635.7 14310415.1 17353134.4 21823989 15184589.4 7344248.5 16451603.6 10086127 28434248.9 9665222.7 38406257 1519954.6 21583836.1 18101818.6 14058117.3 15598072.9 14666986.5 8779313.8 27543086.5 20610919.9 33442367.8 37492752.7 24124549.8 9816959.4 90.0914_287.4 C01412;C02845;C19237 Butanal;Butyraldehyde;Methyl ethyl ketone;Ethyl methyl ketone;2-Butanone;Butan-2-one;MEK;12-Epoxybutane;1-Butene oxide M+NH4;M+NH4;M+NH4 Multiple InChIKey=ZTQSAGDEMFDKMZ-UHFFFAOYSA-N;InChIKey=ZWEHNKRNPOVVGH-UHFFFAOYSA-N;NA 90.0914 287.4 4;4;4 90.507_205.5 10520544 6907041.6 9462330.3 6970161.1 7628409.4 6110901.5 7718151.6 9120097.3 24064122.9 13358826.9 17945833.2 10037026.4 6283269.6 16434782.7 6336372.8 12468249.9 5585270.5 0 10323287.9 6678842.2 8199917.5 11081092.6 6502430.5 11538990 13584206 7123715.4 7046247.2 0 6218759.9 6584209.1 8575905.6 17180989.8 0 7273971.4 45470561.3 5916920.2 0 7876308.6 12365007.7 12752477.2 7281687.9 5468070.6 14676223.9 12353671.8 6285767.1 6345927.7 6079308.6 9555791.4 5807730.5 8121719.6 6191506.9 9469674.2 18866302.8 7317222.6 3187060.3 2530733.9 3571580.8 12373824.1 5045203.1 25246389.8 6148574.1 5398681.2 16087217 9621572.8 7696000.5 8879382.8 13059720.9 6154428.9 16602653.9 10119303.4 18979383.5 10837723.8 6497612.9 7226507.6 14980276.6 11058844 4855739.4 6547241.9 1414564.6 20498342.2 5486719.1 0 12102952.6 3188564.2 5505863.8 3859747.3 8020587.8 7371027.7 11273585.2 18227964.5 22243595.6 26365215.5 12987030.7 6437158.1 9562196.6 7333243.8 12215068.9 4589850.2 5374849.2 3358111.1 5610508.8 7498873.4 6953998 8495590.7 8987762.5 15284894.4 13622401.7 4024353.2 0 8196682.4 6742812.4 6480010.8 17088472.3 7634141.7 21187008 9686912.1 13818195.5 4606790.6 7941782.3 11678840.8 8697255.2 8163469 10390072.9 6407223.2 4862060.3 3581289.3 6402778.1 7433409.1 0 1325212.7 16249907.1 6895495.7 7655491 20273846.9 17574682.9 7387604.7 20603913.3 4961224.1 39333944.6 0 8523824.2 10362659.7 11371270.3 18230576.8 6499771.2 6416673.7 9332427.4 5567601.7 4603519.3 7499062.1 7286128.9 6217989.7 5129141.6 26029830.6 16257976.6 0 3733207.6 3927964.7 7147955.3 5711569 7710693 16156279.8 7476441.1 5063878 26543349.1 20104875 11863619.7 12382904.8 4364828.6 7252501.7 14063526.4 7530462.5 5290484.9 9497679.3 4869078.8 14385711.5 5806125.1 7022351.2 7225381.9 6682329.4 6133136.9 7459836.3 7514890.7 24292636.5 6644190.1 13816698.4 23103213.3 20113372.5 0 15738038 6230160.7 16954921 5033777.2 6743073 4007245.7 11123813.8 5169603 14608481.2 5981564.2 9736041.9 1190195.7 1471990.9 3896683.3 7061660.9 8675987.9 5631123.4 13922216.9 10847225.7 23576264 15556840.1 13901928.3 12072044.8 22680788.2 8884049.9 5369917.6 11243466.4 18360384 10564160.2 5989101.5 11472485.3 4802428.8 12744668.3 2070111.3 776966.3 8196634 5229075.1 6778598.4 7831661.3 11474096.3 8935228.4 15551741.2 4100514.5 4561508.5 9906941.2 19951579.5 9635544 0 10033238.5 6580145.7 14206120 7463940.3 18174483.1 4816387 5562810.6 16122434.8 3263280.2 23884542.7 90.507_205.5 - - - - - 90.507 205.5 4 90.51_118.5 17502787.5 36542139.9 36791437.6 39108068.8 14013213.3 23515839.9 21207892.8 23038813.5 20972245.6 21522274.2 21523762.5 24115942.1 20627906.6 21458711.1 17778701.3 12861306.7 20285011.7 12820497.8 20311264.8 10482373 19069457 14563154.5 11994440.5 18594892.2 11929484.2 29271702.1 29210797.6 10297701.4 14866652 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2359620545 0 0 0 0 0 0 0 0 1635006382 2734443604 0 1868403778 1512921866 0 0 0 1824423528 0 0 0 1496844341 2642326413 2521150110 0 1416527845 2708869374 2627837830 1801904456 0 2486601324 2481919294 710427942.8 2019008451 0 0 0 1719492096 0 0 460371040.2 659087989.3 0 0 0 0 561243339.3 1245936588 1080586375 1152077558 332410818.4 752935103.6 0 0 0 0 268646740.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1400233210 422071321.9 0 0 0 2323772209 0 0 0 0 0 0 0 0 2337458791 0 0 0 1723857724 1635265838 0 0 1551308314 610556238.2 1638368387 388344725.8 0 0 0 0 800774728.8 90.5258_225.6 - - - - - 90.5258 225.6 4 90.5313_288.7 5856965 6754872.2 8700332 5617026.3 6653929.6 6183609.2 5061943.1 5525876.3 3218709.6 6162980 6585033.5 5369675.7 7274782.8 5212887 6350051.1 6554517.2 4983796.5 5762580.3 5938501.1 4835787 6730845.8 5613704.5 6316837.1 5544333.9 5715903.8 7257827.1 6295184.5 7134471.6 5559751 7400388 5338572.7 7000400.2 7757448.1 7256897.4 7540391.9 6717013.9 7006542.8 7907300 6795284.8 5811083 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8686891.2 5126219.5 5920638.1 5404403.8 5750537.7 7681921.1 9755110.3 6866304.7 5551333.7 4817754.3 6432117.6 6250498.5 4281039 3659240.6 7798453.3 6667988.3 6653975.7 7912732.1 7859268.3 7633123.8 7066912.7 7192594.9 8743209.9 7360496 7493729.1 5327083.8 6505224.3 5106813.9 7841848.8 6339715.4 6539293.8 5655368.8 6533119.1 4548836.4 8099783.2 7444275 5657707 7487088.8 7730652.3 8158703.9 5732172.5 7507607.8 6413766.3 7016435.1 7435581 8405748.1 7952589.5 6767042.5 8089039.3 7760587.2 5799186.5 7966766 6778534.5 5770592.1 7106321.8 6905403.5 4302221.1 7478134.8 7243794.7 8476363.7 4539780.2 3245451.3 7113717.5 6864598.3 7242567.9 5779874.9 7102676.6 7242332.7 8052780.2 6020894.2 7106468.3 5970787.3 5597220 7037218.5 6819718.7 7397864.3 8093647.8 7354709.4 8190115.1 6965727 4595194.7 8131521.2 6754242.8 6576625.8 4140056.6 5841417 7227970.4 7676919.4 5551381.3 6808124 4655028.6 6716791.5 6358837.3 6901158.9 6048304.1 8272919.1 6691375.4 6756018.8 6297732 6307663.5 6971556.3 6701576.7 7852295.5 8082480.5 4412852.7 90.5313_288.7 - - - - - 90.5313 288.7 4 90.5414_296.6 3801004.5 9674866.9 9108063.2 8628413.6 6018226.5 4752111.9 6978807.6 7097062.6 6856290.1 6639000.5 5943217.6 6976437 5062140.7 6618494.7 7675642.4 6521854.6 6758546.7 6501477.6 6507413.1 5569809.3 5703981.6 6527218.8 7559321.6 7467476.6 6590220.2 9828019.6 9743042.7 7379402.9 6337269 6353307.3 6543107.3 7435895.6 7617775 5724085.3 7202353.4 7517346.1 7481902.9 7854160.2 6740112.7 5402217.5 6731374 7523294.7 5822910.1 6791382.3 8026238.4 7168642.3 8448113.3 8230491.6 9167373.7 9229215 9004340.3 3323286.7 5883362.4 5223173.5 7092040 7095285.5 7402874.4 7388249.4 6910830.7 6925870.4 7285222.7 7004694 6580129.6 7579179.2 7226941.7 6785249.2 6998554.1 6967906.3 7124595.5 7486955.7 6906618.7 7472932.2 7512279.5 5322419 7718163.7 7936960.9 7927092.4 7455310.6 7294919.7 7420368.5 7425159.4 7080446 6511431.4 7446200.1 8177516.9 7440690.4 7903816.1 7445216.6 7438679.4 8735165.2 7873496.1 9336758 9518155.7 4766114.1 8388712 8121388.3 7965213.4 8577430.7 7932228.4 2948397.4 6695919.7 6531678.9 5237827 6928843 6827818.4 7211259.4 7404870.1 8043517.5 6885678.1 8957338.5 8751601 8389590.7 8399913 8524957.8 7984129.1 8497986.2 9066392.6 6762505.2 6578879.9 8589343.8 7660861.2 5491559.2 7773146.7 5958270.2 8587672.8 7804836.2 7663010.5 8863829.1 8789242.7 8324448.7 8850756.9 9150783.4 8228670 7849699.5 7911909.1 7228050.6 7368511.4 5862665.9 7193527.1 8011540.7 8439017.4 8668584.3 8640234.1 8642313.1 0 7848401.8 3817343.4 5850008.8 3940058.6 6381421.1 7878807.5 9567779.2 7918804.2 9211394.9 7460590.6 8728859.6 8512496.6 8646392.8 9344494.5 7762325.5 8342996.5 8236338.5 8511860.3 8557214.9 8884838.8 7365401.3 8037527.6 8842047.4 8943695.2 8266956.2 8026206.4 8118888.9 8032512.7 3761350.5 9009583.2 8480362 7445384.6 6771186.9 7157944.6 6622691.6 0 6853164 0 6891060.6 6796468.9 6755912.4 6488664.2 7382174.8 6451803.8 7440079.6 6912671.6 6680123.6 6910996.6 0 4059171.2 6993551.5 7015604.1 5306578.7 5222308.8 2867961.9 4818908 5495365.9 8478416 8082948.6 0 8029839.2 7785008.3 8060924.1 8337006.5 8129016.6 8192777.4 8116471.8 8117852.6 5702518.2 8342748.4 8502348.4 9276049.7 8916284.1 9042920 9314482 8742486.2 7940072.2 4323163.1 6213592.6 7422748.5 7482419.9 6559430.2 6778731.2 6989932.3 6608281.3 5542597.9 6603233.9 6634215.3 6560424.4 7365236.8 7823824.8 6989649.3 6697513.7 7219367.3 6951161.1 7267529.5 6493790 6932847.3 6600531.7 5473181.6 7010955.7 6775063.9 90.5414_296.6 C00785;C02126;C07585;C19345 Urocanate;Urocanic acid;4-Nitroaniline;p-Nitroaniline;4-Nitrobenzeneamine;N-Acetylisoniazid;(N)1-Acetylisoniazid;para-Benzoquinone dioxime M+ACN+2H;M+ACN+2H;M+2H;M+ACN+2H Multiple InChIKey=LOIYMIARKYCTBW-OWOJBTEDSA-N;NA;InChIKey=CVBGNAKQQUWBQV-UHFFFAOYSA-N;NA 90.5414 296.6 4;4;4;4 90.5416_113 10425187 35480226.7 36828211.5 38659605.2 20894410 19661871.7 19271846.1 20288252.7 18526193.9 17213237.7 18046960 18649471.5 18545721.1 16981548.9 17606360.4 15094365.7 15036366.5 15631894.2 16309681.1 15944399.5 16566136 15625263.4 15185485.7 15766556.4 15546714.9 25645487.9 30680387.4 14247961.8 14033128.4 13523884.8 14279661.1 13311175.5 14357425.3 14256525.7 13256883.7 15061648.6 15143284.6 15471186.1 16380817.7 12371801.1 13882066 13598316.4 14184927.6 15118684.1 15599471 16220798.4 16468361.8 15957479.7 21480859.5 21627763.9 31951951.1 42141261 33510333.6 24169821.7 15434564.4 14943057.9 15769968.3 15696193.6 14891122.3 15325632 14804736.9 14282491 14662725.9 15332888.4 14897526.3 15231203.2 14489753.4 14599741.7 15128942.2 15322076.9 14936147.2 15747474.8 15559647.7 14967002.7 29263527.4 25367675.6 14960482.4 14532881.3 15310376.2 15736045.7 15369848.6 15974809.6 14964873.2 15597058.3 15255653.4 15458431.6 15087046.3 15223971.1 15616051.7 15485910.6 15095408.6 16331447 16753332 15515324.9 16673730.1 16499712.7 15692624.7 26305198.1 29047762.7 39491219.1 22354497.1 23712175.7 27286650.2 13740625.8 14710310.2 15556382.6 14851330.2 16681123.6 17887305.3 19732897.7 18395340.2 18123492.1 18538160.9 18588666.1 16800165.2 16632730.9 17945202.5 17286651.9 16080619.7 16971003.2 15462303.7 16023709.5 14744763.3 36512534.4 17460406.5 15923114.4 17677280 16086951.3 17547322.7 16071954.3 16577105.9 16496473.1 16866475.6 15556064.1 16488798.3 14523205.1 14460403.7 16896218.7 15380976.6 17236450.8 16975131.3 17957933.3 17415455 17298015.3 16788081.9 16500960.3 32211393 31246739.4 49472772.2 39524188.9 16113325.2 23074137.5 17929103.5 19210042.2 14511648.9 17844465.6 17835306.4 18469182.5 20141972.2 15419247.8 16219267.9 16645966.3 17431100.1 18351627.1 15286832.2 13809859.4 15801026.6 18436693.1 16531082.8 14691667.4 16740842.9 14837947.1 17540413.1 39949240.8 23130064.1 18168233.9 17755197.1 15674807.2 16836266.2 19138385.4 16399267.9 17701846.2 16750346.7 16813409.4 16733080 16242886.5 15164899.5 15101795.9 13979169.5 15300470.3 13356445.2 13935521.1 14583100.3 13837222.8 14065759.5 13393234.3 28227165.9 20632956.4 30079850.2 34810969.7 31858966.4 32930456.1 16958288.9 16433242.6 15936622.1 16431920.3 15980491.4 15041324.1 14878897.7 15304617.8 16020070.2 15338309.1 14717785.1 15496669.8 18358607.7 15364761.5 23030525.5 18987362.8 18161207.2 21609652.9 19582516.6 18343620.2 43757517.8 24808427.7 15638091 15795504.9 14505192.9 14135522.4 14890500.4 13388825.8 12593871.1 15562536.7 14416148 12781294.1 17426606.3 15414435.5 14523256.8 15191383.2 14041474.1 14744438.5 15576179.5 13235203.4 14305279.8 17870857.9 18213811.6 24005079.4 14801876.9 90.5416_113 C00785;C02126;C07585;C19345 Urocanate;Urocanic acid;4-Nitroaniline;p-Nitroaniline;4-Nitrobenzeneamine;N-Acetylisoniazid;(N)1-Acetylisoniazid;para-Benzoquinone dioxime M+ACN+2H;M+ACN+2H;M+2H;M+ACN+2H Multiple InChIKey=LOIYMIARKYCTBW-OWOJBTEDSA-N;NA;InChIKey=CVBGNAKQQUWBQV-UHFFFAOYSA-N;NA 90.5416 113 4;4;4;4 90.9607_65.8 7341697.2 5012790.9 5550006.5 5217013.9 5487839.9 5005865.1 5501968 5242074.5 5887046.4 5044888.8 5670279 5135740.7 5121566 4944331.5 4976892 4916597.6 4529036.3 4598306.1 5014363.5 4903962.7 5202588.9 5511190.6 5282419.7 4675758.6 4923004.8 4779309.3 4452905.2 4435040.7 4998535.7 3892817.6 4092843.6 3665419.3 4534463.7 5032028.8 4566736.3 4205706.3 4355138.3 4683583.1 3984793.2 4465525 4633757.6 4455749.7 5052144.5 4464490.4 4773304.6 5298277.1 4662108.5 4428724.5 3782327.3 4259011.9 4013720.1 4787332.5 5693513.2 5048680.6 4987237.3 4591426.6 4934329.3 4922047.5 4436235.3 4395907.4 4362386.1 5402192.2 5106850.8 4323522.3 4603743.5 5231443.2 4427585.2 5169922.4 4591570.8 5005322.8 4767015.4 5070754.4 4598353.7 4828069.2 4862584 4196859 4792659.2 4969577.1 4894583.1 5242600.2 4516457 5049414.4 5635142.1 3822132.2 5126629.2 3971517 4840991.5 3876901.7 5017587.4 4146346.1 4442707.6 4752903.7 4435638.5 5500960.7 4975783.3 4866159.7 4815722.1 4890822.3 5039070.8 4475888.1 4113381.3 4187205.9 4424136.2 5288750.2 5049408.4 5335370.9 5267704.7 5625968.9 5401513.2 5900754.3 5693472.4 5096638.8 5432526.1 5468859 5073995.7 5333721.7 5354500 4978188.2 5358936.1 5540589.5 4359264.7 5234852.5 4846462.9 4582937.5 5195815 4542541.8 3757977.6 5165426.8 4306165.9 4257484.2 4902084.3 4616439 4900393.1 4632187.7 4194727.1 4247657.8 4036211.2 2350919.3 4479711.1 5036484.2 4843326.1 4939311.6 4923651.3 4849192.1 5470267 5315825 5281679.8 5107800 5474128.2 5293660.4 4869535.9 4111350.4 5531044.5 4903968.8 3745566.6 5049137.7 5090644 5741593.6 4088241.4 4715402.5 4683104 4502212.8 4814876.1 4743351.8 5148763.5 5941689 5719001.1 4326920.6 5335183.5 5915671.6 5613223.6 4945871.1 4699880.8 5773778 4585864.4 4602574.1 5063930 5210579.9 4918356.7 5201502.5 4649165.9 4514067.7 5217594.2 4387113.8 4712007 5446979.3 4929870.2 4510003.8 4736991.7 5712615.9 4575640.3 4998597.9 4587447.9 4669178.1 5094048.8 5563252.6 4844242.5 2742097.3 3866152.1 4913291.7 4923482.1 4659862.8 5452504.4 5194349.4 5585378.8 5388151.8 5125425.2 5532084 5499099.8 5155260.5 5332317.5 5140690.3 5285118.7 5326503.5 5433432.4 5656872.9 5663597.6 5567685.6 5559219.3 5964886.1 5312002.1 5167918.6 5329266.4 5033512.1 5049131.3 4789633.4 4655272.2 4478913.3 4554563.3 4334493.1 4415311 4029278.5 4552129.2 4455688.1 2752435.5 4306047.3 4238584.3 4299959.7 4210926.3 4299139.4 4503754.5 4352832.1 4364229.5 3907717.4 3953560.1 3928327.1 4446896.5 90.9607_65.8 - - - - - 90.9607 65.8 4 90.9712_65.8 5288242.7 4830745.6 5247460.3 5823927.9 3977660 5570845 4608429.1 5241178.5 5433773.6 4984819.7 4566041.1 3982851.3 6274577.3 5678753.7 5587458.2 5858003.4 4621343.5 3805712.9 5779443.8 4613593.1 5253634.8 8119887.3 5243700.1 5574931.4 5001556.9 4907159.6 4198531.7 6303673.9 6345332.9 4909843.5 3927843 3759325 5433714.8 4588146.3 4803382.6 5378087.6 5629448.7 4669105.8 5709943.3 4540333.8 4621203.7 4888662.3 5052822.7 5008234.4 5909119.8 4905366.9 5586587.5 5076233.9 4338586.9 7580079.1 3471186.2 5081787.6 5151117.7 5510435.1 4873227.6 4998745.2 6483007.2 6174624 4625641.6 4944395.9 4584291.6 4882842.4 4735560.9 6606165.6 4142456.4 4772146.3 5076724.8 5404697.7 4827190.7 5467899.3 4717025.3 4714017 4465495.8 5622199 4973949.2 7269341.9 7310533.6 5208853.8 4137767.5 4946532.2 5761598.6 5167853 5145515.7 3595375.7 5195556.3 5153549 4776957.7 4089153 5375536.1 3747066.6 6376122.7 5470789.3 3491965.3 6483243.6 4863674.1 4377273 5666061.6 3627879.1 4814363.8 4576904.9 4507155.5 4284208.1 4280135.8 5312115.1 4515710.6 5540974.7 5443683.6 4619302.5 4863091.1 5008733.8 4900569.1 5485929 4583363.4 5293130.1 5385893.6 4504922.8 6318858 5729509.9 6048628.9 5124309.9 6143774 5213197.4 6207682.2 5494995.3 4845778.8 3675620.2 4550684.4 4931970.8 6134392.5 5559001.9 5024826.3 5096328.8 4915855.2 5879985.8 4918510.5 5487935.6 4556852 2722750 4744213.6 6802035 3285511.2 6248821.6 4072685.4 7558528.6 5811707 4568221.1 5395335.9 3862390.9 5264395.3 6084311.4 6238461.7 3768885.4 3395747.6 5295400.2 4567065.6 5652344 4084857.1 5343819.4 3931797.6 6975182.2 5677200.4 6046890.8 5027364.8 5667714.2 4388277.6 5101561.1 4973149.2 5119043.3 6452879.8 5790885.2 4109247.2 5366529.5 5543811.9 7026650.9 4697398.7 6390225.4 4454384 4540331.4 4729473.7 4990252.7 5303097 5014228 4856859.9 5451811.8 4484030.5 4664681.5 4512753.5 4266672.8 6243602.8 4683036.4 6514802.8 5143971.7 5908114.8 6318721.1 4819671.3 5657048 5808141.4 3219144.4 4749182.5 4273043.5 5287893 5906700.5 4149095.3 5237210.5 4142301.2 4987265 4737926.1 4820299.4 4392342.3 5834287.7 5600468.7 5030081.2 5974935.5 4993013.7 5339175.5 5451899 5232665.6 5937575 5443545.3 5558046.4 5267896.4 5009793 3775785.8 4411584.5 6776695 5000457.6 4320540.9 5997905 6030987.6 5823131.6 5836404.1 4362522.3 6900975 7501543.8 3167751.3 4692921.1 5312905.9 4315068.3 4777311.9 5652001 5903775.9 5877867.3 5859634.4 3121516.4 4353060.7 5979085.3 5455004.4 90.9712_65.8 - - - - - 90.9712 65.8 4 90.9766_62.2 2209053020 1564552250 1361900820 1598256507 1510531396 1530023988 1586678307 1277252865 1671153162 1712818294 1733650808 1615232976 1547991265 1489981914 1683436285 1444372373 1635403016 1580204730 1638163378 1655037061 1676059123 1559777127 1467010199 1515227742 1633850776 1527464975 1382258795 1489717904 1657809447 1663107458 1715788343 1567436521 1558973074 1677354923 1604308844 1538981934 1520773608 1525295906 1384328973 1233821628 1476163412 1716422066 1725360599 1385504063 1468321032 1729321233 1639443080 1418892911 1372499691 1328835752 1169237003 1317578714 1471901683 1122508293 1716051524 1642666997 1748115745 1709924465 1639588407 1762082876 1774816271 1622655595 1675454103 1603720830 1666674365 1796236015 1641246453 1571299046 1663971188 1720429442 1357716740 1549960079 1605655798 1587789578 1103911966 1238605537 1506366673 1616157379 1542363477 1377039982 1744409658 1651537954 1724108531 1526887657 1563647301 1527510994 1599005204 1670799126 1670447897 1501359313 1537834369 1612466530 1553761591 1466392732 1578427250 1330174252 1540485948 1316201026 1181219010 1295642864 1079366186 1117354990 1447015002 1400038846 1659531096 1574950222 1685621729 1645609968 1568906794 1648677432 1608860898 1491371229 1707252097 1564610382 1455682377 1618996597 1658896441 1649700391 1529081835 1608691914 1552760474 1740100360 1406628460 1552230214 1376704005 1618265429 1422606551 1607050355 1584456430 1303393413 1412726465 1661048470 1592582581 1675818271 1671879828 1587151231 1582098697 1022381762 1621670034 1623021760 1671006066 1691345139 1609783512 1465860556 1714367601 1779549096 1468400093 1258522919 1244691260 1390570449 1275206844 1293698239 1542205056 1695877584 1327116974 1628534032 1548811939 1519455942 1319800164 1647823473 1537233670 1675671429 1658671824 1498695461 1630681237 1881620705 1509634493 1685349284 1653457143 1629171576 1586126405 1623679828 1625541724 1503798761 1311144263 1641921785 1641528185 1297676724 1684973799 1660512713 1485619493 1618398728 1420354571 1702961472 1612259423 1677894667 1720776131 1632089524 1640111101 1613335899 1605964996 1606335081 1595686437 1546785246 1705407216 1608848231 1450709615 812328412.4 1244929012 1559834331 1485680199 1430969910 1636468742 1740658132 1678666343 1792614782 1603875127 1651304851 1694397124 1686995884 1617183286 1710626303 1733639883 1599106759 1758124342 1609448033 1665369745 1540332893 1562910943 1626701247 1631629084 1618442483 1313525975 1244182493 1637209288 1423439643 1653647981 1579113179 1562043810 1489986232 1679272379 1525202334 1482405237 1287224524 908483652.2 1545111770 1575488819 1609291334 1701668398 1633120608 1570062593 1601807000 1556286050 1216745109 1194110132 1411845265 1326938276 90.9766_62.2 C00058 Formate;Methanoic acid;Formic acid M+2Na-H Unique InChIKey=BDAGIHXWWSANSR-UHFFFAOYSA-N 90.9766 62.2 4 90.982_65.8 6220884.9 5873642.4 5213407 4383095.5 6294162.6 4441081.4 5276613 5640845 4512277.3 5567608.2 4821849.2 5956845.2 5330233.7 4815513.1 6376264.5 4841523.5 7821212.2 6531650.5 4579149.5 5082337.2 6287500.1 3965760.5 5074083.5 5643873.3 5400629.7 5761969.8 5738572.1 8213282.2 6570839.9 8415402 4621786.9 5945905.2 6288825.8 5158437.5 6488451.5 5703938.2 5879840.4 4942591.2 4514710.6 5164257.1 4957975.2 5071737 4945610.5 4976283.7 5522066.3 5012576 4692037 4783530.6 4652377.3 4635443.3 4226292.6 3992585.1 6371402.1 4800644 4631815.3 4702539 6600112.7 4556605.4 5752100.7 6128546.3 5366433.5 5783181.3 4793475.5 5331164.7 4468632.4 5579878.3 5040388.6 4693041 4790521.7 7613664.9 6848234.6 5067747.8 5048321.5 6980570.6 6185291.9 5317184 4978398.5 7934638.6 5651613.7 5410216.8 5499804.3 5431821.4 6137094.3 5468933.1 5850891.7 4073616.2 4534567 5920100.1 5199913.7 6982838.9 4711158 4316779.3 5425854.3 4324731.2 5066564.1 4277786 5370174.3 4901306.5 5703444.6 5064143.3 7029129 4802520.5 4836186.9 5272748.9 5903049.5 5238482.8 5509133.7 5732329.6 3964067 5057151.4 6836462.8 5736967.9 5624537.5 4795156.9 5381206.8 5480732.1 5598355.1 4503716.4 5784306.4 6415392.3 3803533.4 6039575.8 7587305.9 6117160.6 5774089.2 5911708.6 4322306.8 4426148.4 3628974.5 7545766.1 4920294.7 5293289.4 5610357 6103698.7 5446106.1 5794230.7 5619182.2 2512469.5 5379617.5 4833065.7 6256672 4732170.3 5628245.3 4647367.4 5844270.4 6323972 4883678.5 6090587.2 4742430.1 4471427.1 4805218.9 5617597.6 7855104.4 4532182.9 4221458.2 6398660.2 4188624.2 5102376 5219699.3 5707648.3 6785710.1 7009605.2 5406487.9 5440776.8 5435677.6 6270668.9 5345214.3 4158231.7 5903449.2 6827852.2 6172591.1 6938635.3 4314475.2 5113533.8 4519002.2 5289370.1 5536465.6 5185017.2 6023946.3 5633227.2 5853144.6 5382036 5676725.3 5157499.1 5591238.5 5688194.9 4877443.4 5204632 5426649.9 6082394.7 5856969.9 7772880.3 4726920.7 4075923.2 5196949.9 6608956.3 4417839.5 3450945.1 4285424.8 4595286 5795465.5 4262141.4 6415692.6 5245456.1 6247172.8 5061809.5 5381532.4 5622234.5 5977184 5632594.2 5348015.9 5972988.1 6738270.8 5884540.7 5166609.6 5747363.7 5491744.1 7543996.1 5945523.5 4963652.6 4427400.4 5757424.1 5358111.8 4955002.3 6769008.2 6244807.2 5519181.7 5914631.6 5894078.7 4732358 6005181.4 6420161.4 5971429.5 3874555.7 1985781.7 7181646 4660851.6 5585250.6 4985096.2 5354243.7 6457437.9 4448732.3 5236797.1 5091998 4255692.9 4336465.3 6117275.5 90.982_65.8 - - - - - 90.982 65.8 4 90.9925_65.8 6256404.1 6349422.8 5312835.5 5091111.4 4993833.3 5970456 5143994.2 5110957.2 5164559 4956879.6 5238095.8 5326541.2 5495650.8 5369481.3 5532590.5 4581880.4 5198143.2 4690324.6 5176155.7 4618313.2 6383526.4 4822714.5 4986494.6 5307581.5 4795311 4461222.7 4391386.8 4228450.6 4873323.9 4006134.6 4031548.6 3863617.6 4199025.7 4087970.2 4985356.6 4195447 4129074.1 4393614.6 4198995.4 4355440.1 4621596.3 4500415.2 4647072.5 4075462.8 4499208.5 4824713.5 5124828 4273356.7 4107035.4 4126890.7 3828791.1 4097347 4665097.1 5305305.2 4518032.2 4826743 5028361.7 4558429.8 4824941.3 4602751 5489896.3 4788129 4697449.3 4491737.8 4067618.3 4991222.8 4817560.7 4191253.8 5086967.5 5056748.9 4377734.5 4828495 4654132.5 5116978.9 4743976.3 4587183.6 4939720.5 4679979.5 4385348.7 4711134.2 4236214.1 4971626 6113016.2 4356780.7 4481290.3 4403072.8 4135438 4396654.1 4439997.3 4225849.9 5063872.5 4721022.6 3754017.5 4881804.8 5257336.6 4906247.7 5992002.9 4385468.1 4712662.2 6092008.2 3925703.8 4138496.1 5255897.2 4777379.9 4797213.7 4893565.5 5038391 5159995.1 5769950.4 5990693.2 6056718.8 5356169.6 5193443.4 4901714 4812464.6 5590575.9 5757080.2 5369086.7 5009814.2 5033066.2 4972366.5 5079260.1 4727495.1 4399039 4844343.1 4328789.8 3899088.3 4349388.5 4376166.9 4843423.7 4675230.6 5627877.6 4854922.6 4634456.9 4158925 4480733.5 3966112.5 2377777.8 4220593.1 4907791.8 4709159.2 4880393.9 4882975.3 5906609.8 5237247.3 5417831.1 5206170.9 4653851.9 5111325.2 4551166 5340679.4 3651264.6 4493483.2 5012356.7 3697986.6 5641922.9 4741808.6 4386217.5 4184259.9 5061083 6197204.2 4889425.7 4402263.1 4518239.3 5554995.3 5618462 4908175.4 4682742.4 5542522.1 5872568.3 4528213 5011118.4 4656578.8 5597117.1 4783061.5 4452634.3 4893405 4862121.7 4885624.2 5058950.7 4830159.3 4751370.1 4602076.1 4655726.8 4706197.7 4320634.2 5129024.5 5502440.8 4870667.4 4911188.1 4646832.4 5111727.7 4806701.8 6649499.3 5201076.4 4882925.6 4693317.8 2927503.1 4106448.8 4796388.4 4818890 5263410.4 5056725.2 5261185 5164214.6 5294740.1 5102959.1 5308830.9 5578035.7 5135380.2 5369411.9 5291795.1 5159072.6 5202507.7 5421314.6 5359054.2 6266567.6 5971250.4 5444969.3 5811763.2 5924147.7 5058124 4498443.9 4757030.3 5011075.8 4731551.9 4651788.6 4506275.1 4288257.7 4384487.7 4512326 4103309.8 4226717 3958976.4 2804987.9 4120943.5 4244025.4 4307107.5 4442215 4402653.9 4498467.8 4404800.5 4436557 3962353.9 3829965.7 3983928 4479732.1 90.9925_65.8 C19185 Vinyl fluoride M+2Na-H Unique NA 90.9925 65.8 4 91.0059_91.1 1124236 638901.4 0 210408.6 407249.3 401350.2 419820.5 619451.8 616509.1 550465.8 769840.2 1027862.9 434636.4 560600.2 601764.7 799255.6 818045.9 629612.1 610421.8 534358 750858.3 504924.5 601587.3 892701.2 679322.2 252415.5 0 461807.1 65099 1085464.9 358894.9 517790.4 442873.1 678635.4 815233.3 593346 736674.6 562236.4 650284.8 397145.4 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1108792.1 1962581.4 678643.5 770522.1 1484501.2 1354047.4 922444.2 1768274.2 1550124 373000.3 1328076.7 1241865.7 571827.4 0 0 0 0 650552.7 1546324.8 1103854.3 995893.7 1042308.9 1873165.6 884979.2 671637 1386836.9 1130792.2 536377 1728330 1400446.6 2261718.9 924745 1241657.1 744577.8 889705.2 1421011.1 1168270.4 0 685040 1379282.1 703409.1 757272.1 1321325.5 1701273.7 732003.9 966032.3 1113868.4 456092.2 1904015.4 1075410.5 799792.5 1013671.3 1295108.7 600036.2 918264.5 597619.4 471800.6 1072292 1631258.8 805930.3 562881.3 447803.9 0 0 0 0 962006 1063146.4 619093.6 1684055 1288740.9 1223312.5 947460 1821966.7 1071180.2 1692472.4 566791.6 1633040.3 1340225.5 1517179.7 564968.3 768814.3 1254353.6 816830.4 1036342.7 1953616.7 489251.4 1358655.3 612847.6 668014.3 606133.4 661329.5 1414437.3 1374322.2 572330.8 620333.8 1407913.9 539220.5 984254.3 1362571.5 1445875.9 1777067 1294800 513549.5 1497614.5 1028153.1 1000617.8 810351.8 1525457.6 0 223130.5 0 245168.2 1404631.7 1008555.5 1813261.4 579304.3 1361074 950905.6 1349513.6 832716.2 1105216.8 1048838.3 1066636.2 1330392.4 530684.8 1141852.8 814347.7 1781403 1109517.3 895487.9 994285.3 1735422 1456508.2 817319 1506273.7 0 876383.9 1011046.4 354921.5 935617.9 1411606.1 1216523.9 954299.2 703588.9 894474.8 876813.1 1900275.1 836602.2 1096529.8 384104.9 2033985.6 1180773.2 1498853.3 1486184.4 1076453.3 1617117.2 615894.9 1336150.5 736655 262094.8 0 971765.2 0 0 1147124.9 1611857.9 1958901.6 1602440.1 646517.4 790828.5 893244.5 948395.3 802582.1 1073798.9 1175625.2 1711378.4 689011.3 577360.7 751078.8 1115078.7 826985.9 1746840.3 929046.1 1657410.1 0 0 1061237.3 985306.8 444962 1314382.5 1541992.2 929473 501281.3 808622.9 922345.3 386462.6 1600522.9 1497596.9 886999.4 814505.6 581757.1 1183551.7 1724868.2 1384574.7 1895084.1 990550.6 650105.1 315830.4 1295929.7 91.0086_262.4 C14764 2-Thiophenesulfonamide M+H+NH4 Unique NA 91.0086 262.4 4 91.0087_90.1 1338213.9 1539052.1 913393.9 795005.4 1093968.4 1272247.4 1273782.8 1366613.3 1460042.9 1248981.6 1244763.1 1240451.9 1236921.7 1164894.1 1355926.5 1290999.9 1276460.6 1271415.7 1095847.7 1332553.7 1042801.9 1126548.7 1150982.5 1332043.8 1017806.7 655198.7 383068 743364.7 1037781.2 866576.6 960148.3 852852.4 906755.6 1091164 1279044.3 909271.4 1041799.5 984776.7 1046401.9 1034959.2 1068992.7 1230277.5 1261583.6 1068612.3 1026401.3 980416.8 810015.2 935674.2 763880.5 640120.3 0 0 0 0 516110.4 739160 770242.8 879139.2 908131.2 1034772.7 930227.2 959828.4 1051272.2 1072562 1008252.6 1150913.4 1141879.7 1545724.6 949765.5 1112786.8 1194444.6 1182466.1 1168022.8 1036508.3 0 1631037.8 1577069.3 765578.1 775316.1 889931.5 981505.5 886928.7 1007565.7 1052297.1 956416.7 1106109.6 1057299.1 1015429.4 1066312.4 1232175.2 1179103.3 1209267.2 1459262.8 983107.1 1044461.7 1043834.1 1006656.7 705482.4 592879.5 0 0 0 0 1238919.6 888103.3 977768.7 829328.6 927999.5 823630.3 841807.1 967276.5 966426.5 989904 947590.2 1299273.3 948251.4 1026389.9 1138924.8 1080761.2 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1134966.1 1248345.9 2031112.2 943502.8 997835.8 1019574.1 1117441.4 968293.7 991114.5 881198.1 1103320.2 987170 750944.7 785980.8 939010 91.0087_90.1 C14764 2-Thiophenesulfonamide M+H+NH4 Unique NA 91.0087 90.1 4 91.0141_99 1726855 5029151.7 3945876 3886839.2 1257869.5 1117951 1306060.1 1083976.3 1386909.4 986036.1 1359799.1 1119635 962579.4 1030466.3 1353537.7 942250.4 1189666.7 1309660.9 1058906.7 1169704.7 1446678.6 1121911.8 905594.7 1330242.7 1068946.7 5192605.1 5255503 830450.5 1528666.1 1126009 1397790.1 1226382.3 1465430.8 1286320.1 1498390.3 1194378.2 1700078.8 1357269.5 1630037.9 1024699.1 1447389.9 1145896.1 1280108.9 1460346.4 1635279.1 1866539.1 1977886.3 1573687.5 2843837.2 3238880.8 6201536.4 6091359.8 6349389.6 6478048.9 1195741.1 1257193.5 1469668.1 1683415.4 1206513.2 1244249.3 1561180.5 1410378.4 1514768.3 1403099.3 1661218.6 1411085.5 1287079 1168938 1348214.8 1612070.2 1129223.1 1056565.8 1217459.2 1366324.3 4436206.2 4282113.4 1345595.1 1611277.9 1305454.6 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83398399.3 83694906.1 89281823.9 96541056.1 85959828.3 97693415.3 93926938.9 88949418.7 100614268.5 88420182.8 89938091.1 197903844.4 173411715.4 83921721 99486859 82657296.1 96068790.8 92665579.2 88989708.8 95271900.5 93433981 95448547.2 88405049.3 66057811.8 91332606.4 104571420.1 105412545.3 95219442.7 96520111.6 105010219.2 89721464.5 88077570.9 108414086.3 107956216.3 90966600.2 92086583.8 91.024_109.3 - - - - - 91.024 109.3 4 91.0242_296.7 18668915.3 36288554.1 24904972.9 34546528.1 27074149.7 27184730.4 27827534.5 29289332 28059969.5 28906811.3 30570297.8 29184796 29026221.2 22015464.4 31213174.5 29100260.8 29111184.1 29763372.9 31226927 30649548 32854783.8 32179549.5 30361086.4 32636638.2 32145807 30560218.4 47934357.1 22291497.4 22501643.7 20543278.4 35357716.9 34468783.3 25048529.7 26586350.4 31802817 36787588.8 37240546.6 25941285.2 25588804.7 33860520.6 23901062.5 24099499.4 34415816.6 27690044.1 36419647.8 26541641.6 14884369.4 37572892.8 47092205.6 35464004 43601485.8 38137516.6 39034648.1 35883424.1 34549026.7 35332370.8 35711580.3 27234629 32655886.5 23598481.1 24487312.5 26644101.7 28802317.4 38104630.6 34885802.7 35523495.5 23986007.1 26235845.3 26682110.6 6713625.6 19753793 36540126.2 36333144.3 25210263.3 31218830.8 36064966.9 24642523.7 33992723.3 34377512.1 34314115.5 33417786.5 21916809.5 32858479.5 37131635.5 26044908.1 24944897.2 36357981.9 37033231 31287701.8 15613333 34609632.3 26099749.6 36618825.5 32783931.8 33487298.4 24606718.5 32942883.2 29828003.1 29845102 29458599.8 32697321.2 31510093.2 30046644.2 20742602.7 31109785.9 32426654.5 17885932.1 30900449 30758064.5 23459093 32168642.1 32665011.2 24487162.8 34557362 28420839.8 34402842.7 35416049.3 35476160.4 25580921.2 35040501.1 32252433.3 31834744.2 34348963.6 34074856.5 24597744.4 11670733.5 35895341.1 37860459.8 38323555.2 39678109.4 39622073.1 26851079.9 27239411.4 38403634 39968738.1 23170951.8 39091856.5 42789450.5 24504799.6 24275487 27010391.1 38118654.9 24319027 27122415.4 39682767 27381171.1 28558163.6 27758032.2 27794081.4 36263851.3 35742717 34833182.8 31859502.2 38291438.4 26370379.1 36190128.9 36499059.9 35970647.9 37316585.6 13269710.2 0 37140364.4 28096312.1 22886452.7 32568483.5 41419935.1 38511530.7 40617214.2 39360449.4 25247123.6 33420786.9 38351418.7 0 32242626.6 33089988.7 34143560 31603191.9 24496234.2 24431093.8 33055345.9 35087747.5 0 0 29466572.3 21036912.9 26004148 29508836 35783723.5 34725052.6 36139414.5 14557153 33965126.4 33520467.2 22457594.5 34066487.7 20139896.8 0 29939491.7 34353971.8 33842429.6 36666089.8 36103897.1 25904969.7 26219484.4 35763743.9 36387774.5 35947341.2 0 15038674.1 23577055 29646709.3 29923194.3 18504509.9 34353364.1 37573721.4 36070181.1 37951498.5 35881676 28037798.8 22736884.8 34775581.2 28021433.8 34796558.9 27940551.3 34279808.4 22703800.4 0 36843681.1 16773587.6 35451356.3 34851832.8 25646478.7 35618535.7 30568234.5 41894169 27351037.8 39404102.8 21618554.5 27795093.5 27331339.4 18780345.9 33196631.5 25256765 0 0 35092097.8 35602409 91.0242_296.7 - - - - - 91.0242 296.7 4 91.0275_109 124097059.3 397329728.6 607222662.3 621015383.8 273424722.9 294368032.3 309633788.1 327476089.5 314162229.6 301187880.1 309333083.3 307702872.5 299976494.1 285768959.7 292582661.1 285610893.3 278201122.9 291278683.4 293768831.5 266321875.2 298306505.5 284853848.1 270166821 277204749.9 275843640.5 587438168.9 534031658.2 266549756.1 279044331.3 261819847.2 297588025.6 272406541.5 297305307.2 305342252.6 266413568.9 308515385.8 302042347.9 311591974.1 312157228.9 235056307.2 259090641.5 241449157.4 233531653.3 251937732.9 289652350.3 286769026.6 303893742.3 279444913.1 433785919.5 450667641.8 622231051.4 542276876.4 425031161 874504304.1 292875521.4 281541345.2 287338400.7 278700794.4 265435272.8 294770274.5 288402910.6 289771327 285427209.6 292842771.6 281011790.1 274904959.9 291712093.9 284599517.7 297434069.9 282595117.7 291110407.2 284604612.2 294969462.2 283027342.5 356541713.1 612312109.2 282604314.1 265883668.3 282283035.4 267963434 258206722.7 268753343.8 296709531.7 270270801.7 276946560.6 289925522.2 307805762.4 260716839.2 291401869.3 290971671.7 267239833.6 303501687 303841444.4 259992320.9 285264610.5 298249502.3 279814665.9 451047849.4 481095410.2 342860270.6 411563938.8 324544260.3 444890526.2 264414011.4 255611779 264426168.2 245380768.8 287662879 266124225.3 274838409.2 273169717.6 293823927.8 283761543.7 287442452.3 278954799.9 305416394.5 299486702 299798868.8 289993087.3 281033667.2 278736042 304068129.3 266298121.6 564155587.6 298877658 287129609.3 310768411 303991316.1 312841297.7 302966784.8 304317260 326547105.2 294198838.1 298301522.1 286442620.5 295250498 306344707.2 358908803.2 305643382 309387913.2 300346408.7 311673216.1 310740241.1 318637275.4 286410078.1 266445806.1 494931731.3 529311305.7 917099676.2 602277390.4 679279549.8 406973062.8 315253495.6 307729278.8 259388777.4 300014423.4 282973382.6 311578491.4 298774374.6 288882842.2 305062796.2 300613769.5 287712499.6 289219702.8 265538686 288201921.7 294816070.4 265001407.9 282119659.7 234342815.1 289244349.2 257646421.7 273423669.7 690538667.9 348366848.1 315216190 314104763.7 324523526.8 298046340.4 306861393.6 297763275.9 295697698.2 285390761.7 265731804.8 300747585 267020384.6 293404333.4 265688935.2 260765824 242894381.7 248942539.4 258845364.2 272528596 294318770.2 256084039.5 267756830.8 454119954.1 365615119.9 541482288.1 605523171.4 645923384.2 419988298.3 274165791.6 271085050.2 311536445.1 283420342.3 325517878 253697948.2 238731977.7 248208254.4 256493149.2 262692086.1 251794937.2 250648388 261024970.4 239241430.8 291137966.5 287713373.9 284439531 294968868 278431840.4 326969503.7 738663343.1 518087438.3 280137151.5 278657444.9 254825918 271595381.7 287716037.1 267904131.1 312201489.6 288079437.7 299745010.6 278800759.7 346321218.4 299787408.1 297222034.4 300833421.2 285342726.3 283190792.3 308637489.9 262632739.5 296368586.1 396202632.6 419284358 293711997 314093645.4 91.0275_109 C00481;C01326;C01589 Pyrazole;12-Diazole;Hydrogen cyanide;HCN;Cyanide;Imidazole;Glyoxaline;13-Diazole M+Na;M+ACN+Na;M+Na Multiple NA;NA;InChIKey=RAXXELZNTBOGNW-UHFFFAOYSA-N 91.0275 109 4;4;4 91.0397_52.7 711168.1 0 0 0 1069499.9 3127858.4 371632.1 2568525.4 3861098.3 1857596 3256537.4 1183532.5 616890.4 976150.9 1823548.6 867599.4 1028449 2942722.4 5930571.2 1809108.4 1433129.7 226707.7 293272.2 165050.2 771502.2 0 0 2932719.6 5384162.3 171565.7 340877.8 160933.9 356106.5 179996.2 1673471.3 4070255.4 560335.3 491983.7 973262.2 438540 693568.8 113821.1 2347165.1 928924.1 839136.9 530064.2 1029488.2 1299680 0 6301752.7 0 0 0 0 2273149.1 427028.6 478272.1 1913022.2 2372286.6 400980.1 4389213.6 362500.3 277620.4 843181.8 4290204.7 294326.5 215174.4 891850.5 527947.9 434005.3 2859350.7 3529421.7 694047.4 531932.2 0 5992477.7 741351.4 535438.8 607769.5 850816.4 927120.5 493599.8 1270122.9 495463 704458.9 757559.9 1036361 1338593.9 2238214.9 879969.6 1255651.7 721921.8 212007.3 4786733.1 2410450.9 2888353.6 417252 0 3561357.6 0 0 0 0 6640200.8 1227471.2 3187558.1 1075799.6 567792.3 900939.6 6013434.6 2334364.1 675031.9 1342788 727431.8 3516825 655382.9 2387053.4 4735155.6 422042.2 513736.4 658247.3 4381310.9 448824.3 0 1257189.6 634027.1 0 635465 2153210.7 701698.1 435655.2 609917.4 494817.7 738930.5 828376.5 865383.3 640044.9 0 500437.8 1527407.6 1000994 992767.5 952337.7 1081774.1 614104.1 0 0 0 0 0 0 614063 1771961.9 722067.7 943634.1 0 1200248 1416454.3 972264.7 1304436.1 1291980.4 974384.7 982616.5 873464 0 700768.4 895076.2 1216164.5 4072681.3 820445.1 1357096.9 4470901.3 779691.8 0 5069415.3 923728.1 950703.3 735982.2 1249116.2 806234.3 857605.4 1113372.9 871899.2 936667.1 975122.9 845399.7 0 890502.1 837984.9 1020833.2 3158890.6 857878.3 1252952.7 818483 9582062.8 1333793.4 0 0 0 0 0 4891700.5 375134.9 0 830839.5 1721495.1 3960782.1 3852332.9 1520607.6 613923.6 1384506.5 2007617.2 2632829.1 1676132.7 805873.3 383307.7 7270822.2 342316.2 407468.5 416874 244126 2066442.3 0 0 1449951.1 159836.6 1561125.4 3590179.4 754569 409665.2 1378630.3 0 2073470 447641.5 0 376025.9 306516 2413323.7 2605288.4 311673.4 2216002.7 274050 484096 2006065.3 0 0 670452.8 91.0397_52.7 C00184;C00186;C00256;C00577;C01013;C01432;C02154;C02426 Glycerone;Dihydroxyacetone;13-Dihydroxyacetone;13-Dihydroxy-2-propanone;13-Dihydroxypropan-2-one;(S)-Lactate;L-Lactate;L-Lactic acid;(R)-Lactate;D-Lactate;D-Lactic acid;D-2-Hydroxypropanoic acid;D-2-Hydroxypropionic acid;D-Glyceraldehyde;3-Hydroxypropanoate;3-Hydroxypropanoic acid;3-Hydroxypropionate;3-Hydroxypropionic acid;Hydracrylic acid;Lactate;Lactic acid;2-Hydroxypropanoic acid;2-Hydroxypropionic acid;Glyceraldehyde;23-Dihydroxypropionaldehyde;23-Dihydroxypropanal;Glycerose;Aldotriose;L-Glyceraldehyde;L-23-Dihydroxypropionaldehyde;L-23-Dihydroxypropanal;L-Glycerose;L-Aldotriose M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=RXKJFZQQPQGTFL-UHFFFAOYSA-N;InChIKey=JVTAAEKCZFNVCJ-REOHCLBHSA-N;InChIKey=JVTAAEKCZFNVCJ-UWTATZPHSA-N;NA;InChIKey=ALRHLSYJTWAHJZ-UHFFFAOYSA-N;NA;InChIKey=MNQZXJOMYWMBOU-UHFFFAOYSA-N;NA 91.0397 52.7 3;3;3;3;3;3;3;3 91.052_68 1754653.5 1430984.5 0 1100525 2489506.4 1329713.1 2220223.5 2331633.7 0 1461597.5 0 0 2101947.7 5046930.5 2510481.1 6120146 1061864.4 4114642.4 1382654.2 2087722.5 0 1829369 2667506.8 4045040.6 3055991.6 2515636.5 1684927.1 0 2076568.3 4255325.5 1413396.6 1831888.2 2404917.6 2122681.8 2701714.2 2772030 1458679.7 2102286.2 1080008.9 2567672.2 0 1492189 2389937.9 1674275.5 0 3495102.1 2275532.8 1862395.9 2067929.1 2846675.2 2022409.6 1982799.5 1718527.8 2213194.2 1516005.5 1234730.9 1590036.8 3935990.8 5405898.3 2819373.5 1863903.3 1719328.8 1649642.2 1883542.5 1055646.5 1822416.8 1473476.9 3225446.7 1621128.6 2469049.4 3573405.3 1545816.8 2682293.9 3167781.8 2171163.2 3715698.1 1463765 3487040.7 2728092.2 3149483.7 1116077 3914096.2 4351194.9 3171536.1 0 1846562.4 2737676.5 2329522 1211020.2 2410563.1 2025404.5 1150693.2 2580089.2 4972679.7 1361493.6 1090599.3 1775869.2 1620924.4 2451741.5 1300314.9 4846655.2 2537516.8 0 2868737.1 2218774.8 2995372.4 1940134.4 2166482.3 741255.9 600879.1 3743116.8 1906208.2 3886529.5 1104185.4 2348707.9 4181557.3 2081310.5 3948584.5 2215228.5 1870599.2 1742494 3457072 2476736.3 3082153.5 3180081.3 1411888.3 1128636.4 1634781.2 1397050.3 464715.5 2748774.7 0 2484788 3553355.2 1854137.7 2250077.1 1456067 0 1589992.6 2718925.8 2268437.3 3090938.7 1698437.8 2012223.6 1045856.2 1121112.4 1333587.1 3796584.2 3683068.3 1844408.7 3581839.2 0 2316431.6 0 4530576.3 956708.3 796872.5 1805730.8 2243097.9 1660079.9 2317386.6 4333986.2 1635822.4 1626534.6 1599955.9 2626845.3 2818901.8 1430633.6 3301519 1748053.4 2957815.1 1256696.2 0 1297410.8 1522311.2 1966491.2 1609561.3 3122950.4 2158022 4858454.8 1336056.6 1710971.5 1539474.8 0 2104557 1885240.4 0 1548673 0 2517959.6 2277418.4 2571309.7 2674078.8 1476224.4 3253621 5958486.5 2236132.3 2537365.2 2778874.3 1957856.8 2542289 1758471.2 2955106.5 1185342.5 2943617 2709378 2561849.9 3500067.7 2403182.6 0 1979246.6 830886.5 601403.1 4569499.9 1596881.7 2833199.8 0 1613229.6 2435777.9 1285847.2 1330978.6 2574034.9 2697182.1 1868266.7 1348294.5 2539768.3 1396622.6 1206904 6538924.4 3395520.8 2278412.3 2786377.3 2277158.2 2466392.5 0 3394972.2 0 1864412.8 0 2538024.5 2636239.8 1522806.4 2198337 2575153.9 2216459 2052815.2 4275790.8 91.052_68 C05834;C16521;C19567 3-Methyldioxyindole;3-Hydroxy-3-methyloxindole;Isoprene;2-Methyl-13-butadiene;4-Oxo-1-(3-pyridyl)-1-butanone;gamma-Oxo-3-pyridinebutanal;4-Oxo-4-(pyridin-3-yl)butanal;3-Succinoylsemialdehyde-pyridine M+H+NH4;M+Na;M+H+NH4 Multiple InChIKey=XCHBYBKNFIOSBB-UHFFFAOYSA-N;NA;NA 91.052 68 4;4;4 91.0542_240.8 974643.9 3222756.7 4005253.9 5012687.7 6047250.4 5125161.6 3945130.3 3413604.9 6244576.1 3632798.2 5555310.2 4315316.3 3325865.7 2725874.5 3489357.4 2135429.6 2114057.7 3020299.9 3941751.7 2015894.3 3397888.1 5555885.1 2476035.8 7069399.3 4389291.3 1785621.3 2176408.7 4897338.1 2233045.4 5361026.2 4884998 557543 6732321.7 4350136 4974388.1 5570011.2 3871417.9 3152676.2 3748931.8 2721284.1 1889840.4 4189300.6 4933169.2 1566853.1 3462513.9 4469807.4 1737495.7 4460615.6 4980327.6 3078214.7 4919636.4 4370421.2 4189745.2 4551556.6 3129408.8 2670420.7 1993247.6 4099305.6 4067090 3994861.1 2026463.1 3622397.1 3855924.6 3328137.9 2245230.9 3783928.7 2792627.4 4350279.6 6673420.5 5524665 4464036.2 5573921.6 3314215.7 4165121.9 5123584.4 2020048.1 5466746.8 3320703.5 1777241.3 4635102 3176687.2 3129262.2 4267721.5 2583165.1 2260898.1 3447259.1 2072816.6 833941 7526298.7 4165500.6 5936824.5 6297377.2 3709183.7 4313071.6 932032.5 5014541.9 3553506.3 6742268.1 1257926 5274066.2 5767680.2 1599759.8 1857351.5 3291436.2 1605750.8 4725151.1 4818610.1 823403.7 2703970.9 4774315.5 4662274.6 2696773.5 5762769.6 3013836.4 844776.6 5914693.2 4272535 3242913.2 3543908.8 3077034.6 911918.5 5319920.2 3802256.9 4003333.9 5219736.4 3419828.2 3917736.4 3127555.3 3981908.8 5417110.3 3981884.5 1552503.6 5312875.8 3111857.9 4752933.2 2791605.1 4116351.8 3998993 3918121.9 3220720.9 4721115.6 2432384.5 3250518.5 7510574.1 4916522.6 3822557.8 3923146 6478611.9 6181570.1 5201631.7 2006439.8 2764550.3 3986695.8 5959343 4181780.5 2324324.1 2501131.8 3231716.4 4008121.7 3095420.9 3312945.3 3361111.6 3629310.4 4002750.7 4913620.6 828411.2 2985098.2 4929926 2527038.2 3841257.2 1902291.5 3821158.9 5912462.7 4073798.4 3570629.6 2977114.7 5521013.8 3720200.5 5644391.2 2122731.2 694042.4 7049519.2 3497737.3 2459178.5 3791670 5181693.6 1268049.3 4500823.8 5403581.7 2368023.4 4462881 4109835 4084550.3 5643689.2 2183664.3 5084192.3 5308969.1 4368038.9 7128568.3 4905624.7 2123260.8 2717394.9 1738982.7 2650804.5 5148219.2 6819418.3 4036707.2 2920765.5 3595126.7 3642855 2204742.2 3376214.9 1893438.4 5936103.4 5692164.6 4537252 2739333.2 5116586.8 3638777 5506212.9 4090483.8 2120176.5 0 3753662.9 1966290.5 4204540.6 4522793.2 1953253.1 1460159.8 1620919 3710497.3 1631383.6 2845423.6 3984032.6 8036426.7 1589759.1 3417068 4771924.5 5673658.4 3304787.3 3932288.8 6194712.5 2661649.9 3933981.2 3773728.4 3779442.7 3045956 91.0542_240.8 - - - - - 91.0542 240.8 4 91.0583_66.4 26727537.5 26822138 20562656.7 18347251.6 16209849.2 19287825.2 25497982.6 28810008.9 17111767.8 12385007.2 15178122.4 14047883 17692582.8 15921508.5 20000272.2 19186665.5 19969336.8 17897828.7 14535692.4 27663016.5 21973250.6 19928459.7 18310283.3 22481905.5 22101638.5 22724766.7 24745736.9 12890843.7 30837505.5 17342914 22860685.4 24518796.4 15628109.5 8770126.5 25667863 16436784.2 23334837.8 18590145.6 23188866.7 21109598.3 12977297.6 11337718.2 19201563.8 19914421.6 11889653.7 27814060.2 24765096.6 21604481.5 19483652.4 20229049.9 31140510.4 31290217 27909647.5 25075318 17129828.8 13130306.9 14258596.4 22000080.3 15661709.9 27963088.7 24397549.8 23324098.7 27599326.1 18541099.1 29023619.7 20845322.8 33661696.3 15468577.8 13945062.7 24191325.5 21749674.9 20062960.9 16926880.9 20949379.8 22753111.3 26491888.1 16251175.3 24847592.3 25491113.7 19957293.9 24436673.3 22580641.8 23415688.2 16388110.5 15523445.8 22681234.4 16060014.3 13867354.1 23553062.1 12069603.2 21568593.5 21684052.4 15019181.5 17118780.4 13911721.8 25969281 20447242.2 16122727 15237788.8 24959728.2 25338102.5 19908785.4 17177171.3 19432955.6 19419026.4 19548292.4 18996132.9 20861792.4 22092137.9 33590450.3 22649102.6 15150191.3 24061174.9 22443741.6 19841620.6 12756499.2 20673430.4 16964997 16035634.8 17670251.7 21197649.8 26187782.5 18830391.8 18453558.5 18425958.6 16926251.3 31517984.4 19773794.1 13445216.4 21241450.9 15325487.4 16791495.8 23259760.4 22672411.9 17459310.1 17208746.3 12594374.2 0 18216934.2 17460557 21114479.6 17135852.8 21213232.8 21138946.2 21972046.1 29621411 28356174.7 22529024 41143051 24677000.2 36365632.8 7163106 21510171.7 12949974.8 18158791.8 11198612.3 14460427.2 17452751.5 19276997 23073109.7 17001969 19376149.2 18024991 17659347.1 18020634.4 21925041.8 19386724.5 25475502.6 22227422.1 20318007.1 21895291.9 18880442.3 16923174.9 31902991.9 10054273.4 19909196.1 21484377 25661858.2 16554038.7 24326641 21643171.3 14201669.5 19393493.7 19969524.2 26077166.4 24220672.6 16095665.4 18127548.2 16900496.5 15805249.7 22756495.3 24217985.6 23344480.5 28886919.7 14618378.2 19827078.8 28294930.8 17777061.1 23134540.8 26280605.7 18587634 17743368.9 24177161.7 17767553.2 19777030 21254651.5 25911062.2 19280896.2 16800094.9 13928284 26155838.2 33134917.4 20729893.5 33299243.1 25609925 22518047.3 20001636.5 18288510.6 14775064.9 20228271.6 21094885.6 30074449.6 17921804.6 23214614.1 31138364.4 20896286.8 20635003.7 24473371.5 15320577.1 21784507.5 19078332.3 18064957.9 17577011.7 14361734.3 0 18459523 13979684.9 17029634.5 14769821 18043826.5 18179651.1 26094972.4 17211064.9 13833207.7 11008929.2 17101359.3 19645340.9 91.0583_66.4 C00041;C00099;C00133;C00213;C01401;C01537;C02116;C11488 L-Alanine;L-2-Aminopropionic acid;L-alpha-Alanine;beta-Alanine;3-Aminopropionic acid;3-Aminopropanoate;D-Alanine;D-2-Aminopropionic acid;D-Ala;Sarcosine;N-Methylglycine;Alanine;2-Aminopropionic acid;2-Aminopropanoic acid;Urethane;Ethyl carbamate;2-Nitropropane;HMMF;N-Hydroxymethyl-N-methylformamide M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2] Multiple InChIKey=QNAYBMKLOCPYGJ-REOHCLBHSA-N;InChIKey=UCMIRNVEIXFBKS-UHFFFAOYSA-N;InChIKey=QNAYBMKLOCPYGJ-UWTATZPHSA-N;InChIKey=FSYKKLYZXJSNPZ-UHFFFAOYSA-N;NA;InChIKey=JOYRKODLDBILNP-UHFFFAOYSA-N;NA;NA 91.0583 66.4 2;2;2;2;2;2;2;2 91.0691_26.6 2548042.1 0 0 0 2257811.1 3874388 3699585.2 3092140.7 3023897.6 4359182.4 3203620.6 18127323.8 3177045.8 0 0 2577150.1 2643031.8 5585689.5 7219333.1 3875459.6 5661280.9 6651478.6 0 1729199.3 11962673.5 0 0 0 15813608.7 3590978.8 2775849.1 3205525.4 2829811.8 3776164.6 0 0 6397335.2 3953418.1 5471322.2 2646704.2 0 10277256.6 0 3725495.8 11983966.1 16100431.8 3158641.1 6793780.6 0 0 0 0 0 0 13465866.1 0 14037691.1 0 0 4972656.7 0 12625436.5 0 9838475.1 10364938.8 4357461.2 6448110.8 1373179.2 9265532.8 7324019.7 1949244.4 2243688.3 0 0 0 0 3716594 5447441.2 6541053.9 2191106.8 0 0 0 1820567.3 0 7013615.1 3235737.7 2680618.9 12535159.4 1268594.5 7578850.4 4572655.8 0 12724471.1 1772277.1 2237480.5 6248497 0 0 0 0 0 0 0 3351417.7 5605717.4 0 7132547.5 3741537.9 6340038.5 0 3708398.4 0 2199680.9 3570358 0 7592060.4 4710632 8867938.7 2835175.3 0 25995483.3 2243403.1 0 4566696.6 3388705.2 0 2914832.4 3069315.8 8665453.6 2886434.8 0 3572745.2 11213893.7 5565935.9 0 6972465 0 10586064.3 4464410.8 3510250.8 2617525.4 0 0 5173256.8 3615078.9 0 0 0 0 0 0 0 0 0 0 9032097.7 3625775 3915358.7 0 0 7203025.3 5946118.7 3515655.5 0 0 2399129.3 4790117.9 16136692.8 4887338.1 3828242.1 0 0 0 0 0 7899348.7 0 2259506.9 0 18181592.8 0 0 0 3050337.8 0 3521776.8 0 0 3295621.6 2936336.7 0 13626200.1 2067458.5 0 0 0 0 0 0 0 0 3959747.7 2391956 0 4986005.8 4440515 3261045.6 3996167.6 18545303.2 0 2779244.2 0 0 2794449 7161058.6 9407345.3 4835261.9 2322557.6 0 3230634.8 8243325.9 0 0 2386784.2 0 8287220.2 2238631.1 2589937 15077329.8 2231473.3 5096825.8 7289109.2 4415863.9 0 2455874.5 1102504.7 4937655.5 3101482.6 2885390 2050157.4 0 13085390.7 0 0 0 14968338.7 91.0691_26.6 - - - - - 91.0691 26.6 4 91.5047_193.3 4090383.3 3525575.8 2115488.6 1946157.6 4201873.7 5507507.7 2789607.8 3850346.1 7224286.6 5476788.6 5383983.9 2602177.6 6697877.3 5009346.1 5777833 2711655.6 2639704.1 4986024.8 5137760.5 5039646.1 2087721.1 2663335.3 2447492.8 4228891.1 1846726.9 1889031.5 2468909.8 4018514.8 3030129 1900659.5 1659782.2 2211619.3 2876151.4 2855235 7063717 3687689.4 2889159.4 2316880.4 3927437.2 6458743.9 2777894.9 1640113.7 4161657.6 2055003.7 2549474.5 1856291.4 3053869 2593159.5 1557965.9 2655932.1 1376920.1 2211002.3 0 1994028.9 2032396.1 2483980.7 5880857.9 1992242.7 2440823.3 3130173.2 3535237.4 2260472.7 3411063.9 10026560.7 5124421.2 2764396.2 3542076.3 5980252.9 3612625.5 1604951.2 6415626.5 3405209.6 2832390.8 2889467.1 4623138.9 2670426.9 3566856.5 1621364.3 1805095.5 4529273.4 4635579.4 2492334.6 4610643.5 2468964.1 4357438.3 2719191.6 3139405.8 4510088.9 2784431.3 2920808.9 4595379.7 2119469 3548831.9 2094909.8 2894853.2 1852806.7 4489171.6 3108723.1 1738431.2 1692967.3 790272.5 4501790.9 1665163.6 3225361.9 2547802.4 3095174.3 4488997.9 2810777.6 2739851 3496346.2 2422910 5322127.6 3971569.4 2278278.2 2445775.2 2892885.3 1299214.3 1687357.9 3520938.1 2724177.2 3871550.3 2669474.7 3843575.9 1894145.4 2581687 6305082.1 5003095.8 2378519.2 4941680.3 5658523.7 2255209.1 2693453.6 5709364.5 3322917.5 3809893.7 2880877.1 2427335.4 4196005 2221374.6 2566906.5 4083166.1 3683797.4 8732515.4 1870985.1 3767710.3 4976257 2322460.7 4771631.1 909068.8 2974480.9 2321697 2408363.9 4698949.6 3077176.8 9004965 3140978.3 4595038.9 1786315.4 5498293.4 4841372.6 3883474.9 4879553.5 4133086.3 2807315.6 2864123.8 2357359.9 4250663.3 1374016.7 6078620.1 2483787.6 2505324.6 5927151.1 4622456.4 2156860.2 2607330.4 2144105.2 3264044.1 2475854.1 2343991.6 2919235.9 1387110.1 897669.3 2321064.4 4120664.2 3636649.6 4011980.4 7185391.4 2075991.6 2976986.4 3565933.2 2511450.2 3504390.7 1905421.9 4397586.6 3901875.2 2509542.2 3174083.5 1999107.8 4041004.1 5286180.1 1861657.8 2445646 2318544.8 5150574.4 3199580.5 3460749.6 5986990.2 4169909.1 4002539.4 3531500.3 3911121.1 4113187.3 7514839.8 5049802.8 1721781.7 6388330.1 2741578.7 3241866.4 4646335.6 3565479.2 2619418.6 3693090.6 2678432.7 1461062.1 3674793.5 2629645.8 1966208.6 2554891.5 2711812.3 4375796.9 4863150.9 1742465.5 1336964.4 4513054.3 454808.1 2230453.3 4234446.3 2984326.6 4275152.3 2469553.3 3062739.2 4845772.9 2647382.5 953744 1370479.5 1439473.1 2630641.1 91.5047_193.3 - - - - - 91.5047 193.3 4 91.5239_293.3 8908506.7 15815725.5 14660593.7 16117895.6 10890886.4 10484685.1 10896990.2 9387248 12181123.3 12387557.5 12684889.7 10985375.7 8988187.4 9239036 10887404.5 10940745.2 13159018.5 10607476.3 12799588.6 10551944.7 11251871.2 11101757.3 11280539.7 11645880.8 13265790.7 18222263.8 17573199.7 12251260.1 12848894.2 11790407.1 11930088.7 11841941.3 14270340.6 13661934.3 11700978.5 13925488.2 13568957.6 12020453.4 13746144 12998654.1 11567551.8 12962920.6 13614614.2 11694802.1 14619554.3 14078257 14701972.8 12144322 16471545.4 16348078.6 16469942.9 11640602.5 11916008.5 15231016.1 14191121.6 13009262.8 14325814.5 15146306.6 12430855.7 13530403.2 13517291.4 13530066.4 12286307 14692025.9 13595726.6 13368282.7 13268749.2 13173443.4 13821310.6 13317729.6 13489804.3 14539040.7 8214196.7 12830526.1 13213810 9890676.9 13905929.8 14128502.8 12488629.9 13493966 14097714.7 12261529.8 7133494.6 13830943.7 14275557.5 13418313.7 15098863.7 11070305.8 10489280.7 10039586.7 12768524.6 16797690.1 14885316.3 14258122.5 13514460.1 13282605.1 13453197.8 5834636.5 13530091 9462763.8 6709747.4 9175935.5 6004187.5 11944467.6 11099424.8 9995817.6 12100182.2 12026443.5 12668989.5 13093576.7 10164568.7 13530500.3 10132343.1 13954997.6 13141195.7 13086506.3 14353970.6 14894499.3 10801362.5 11720080.7 13127268.2 13227155.8 13431441 11348100.4 11545449.3 14879541.9 14467595.7 14619866.4 12451760 14333852.2 15222992.7 14813732.3 15748881.6 14698525.9 15119602.1 14376970.3 15455564.2 13932414.5 14760916.5 14565538.4 14336839.7 14419051.3 14275558.4 15439312.4 15423614.7 14067065.5 14066917.8 14074390.4 14761828.8 15351107.2 13334596.2 16625785.6 15026050.1 15205124.9 13655908.1 15250372.1 11905131.6 15176752.3 12991713.2 14817169.5 10662727.8 14741112.8 15180990.7 15415931.9 15483193.8 10815246.8 15087681.2 15168490.2 14854546.5 11922596.6 13428932.8 10860835.7 11511082.2 10990784.3 13641719.8 14949330.9 10932628.7 14900193.6 12272727.7 13085415.6 10416739.5 13510564.3 14929693.2 12840493.2 13155451 10548831 12882869.8 7353712.5 9987262 9022604.4 7687248.2 13294936.2 13049952.1 9808177.3 12155038 12934402.4 13170466.8 9582886.8 14037592.7 10158018.6 6610273.2 14516196.5 14578091.8 10771568.1 13882866.3 13216574.7 13891222 13891020.5 13659086.9 10362681.5 13390129.7 10036145.7 11070280.5 14080475 14253515.1 11049850.5 14863268.2 13300188.5 10638156.8 13745553.1 11118166.1 9738391.5 13425076.5 10299303.5 13064821.4 13852985.1 12672496.8 9104201.6 10044528.8 10386864.4 13271604.7 13718895.4 13944410.3 13890663.6 14979338.2 17265516.6 14763285.8 14168304.4 13596227 14237944 14236508.9 10336581.5 14048790 9423131.1 14161801.2 14829502.9 13747070.5 91.5239_293.3 - - - - - 91.5239 293.3 4 91.5258_122.3 2076886 6507500.4 7465030 7760406.5 4258397.1 4635284.7 4445400.8 3236233.9 3491022.2 5544445.6 3181918.7 3696594.7 3515817.6 2052874 2508186.9 4540319.2 3859574.6 3573404.5 2703758.3 2755035.7 4428523.7 2922655.1 2572888 4834889.6 4818946.9 4210136.4 8145154.9 3417449.2 2927551.6 2060544.7 4660941.8 2018484.1 3961949.1 2628208.2 1106794.4 5313827.3 3527973.6 3251767.7 3902059.2 2617177.1 3117938.8 2931282.7 2991500.9 2671961.5 3181871.6 3196791.8 3458345.3 2165959.9 5693661.7 3750483.5 7653762.7 7666613.8 6349873.4 8792164.9 4012285.9 2439684.6 3388740.5 3609503 2679310.1 2876521 3299109.2 2065450.2 3047322.1 2670251.8 3131064.8 2043091.5 3700159.4 2312903.9 3261639.9 4002373.5 5204861.5 3824563.9 3128729.2 3407573.5 6820196.1 9097375.8 2883743.2 2755501.5 3639147.3 2863381.6 3830835.5 4015048.4 3669764 3490564.1 3240986.1 3399917.5 3743514.6 2568804.1 3017385.1 3609424.7 2862002.2 3429762.6 2607247.2 3896314.1 3892754.6 2728980.2 3943743.1 5038991.5 5511025.2 7895132 6381117.2 7395667.1 4683639.9 2739955 2268958.4 1579682.6 3953780.5 3015610.3 2759575.1 5196649.4 3550378.9 5247410 4380070.7 3233186.1 3551687.2 4115526.7 3240568.5 3353448 4415312 3522092.2 3708741.3 3823318.2 4296406.9 4231035.2 697943.9 3704672.3 5076663 3269939 3618861.9 4142172.7 4540122.7 3270173.7 3518732.4 3038019.8 3126839.5 3958917.4 2752863.7 2444116.5 3252461.3 3127038.2 3408572.5 1569559.8 2418248.5 3938873.8 3110692.1 4348108 9345084.1 3297153 9094695.2 6045057.1 6909543.8 5341231.8 2375770.8 3501711.6 1249770.9 3501076.4 4047362.2 5434028.9 4662411.9 3674114.4 1234150 2938889.9 4597931.1 3365364.9 1559551.3 2171603.9 2484313.8 4046518.1 4202774.7 3683883 4673108.8 4092887.7 5307357.5 9388037.2 3829751.8 4922195 3276826 4376056.3 1129183.9 4980334.4 5409587.3 4799463.8 1671746.8 3203987.3 3410128.5 4710835 3510963.3 2358690.1 3144126.9 4321749.7 4932854.2 1057184.7 4554805.6 2847256.7 2798941.1 2537965.6 3017685.7 4677609.9 2111712.6 3588739.3 5782884.4 4277301.5 4006000.2 3894123.4 3861310.7 4600945.7 3288935 2100570.2 4259597.7 3884087.6 4330051 4267267.1 3245935.1 4648672 4627031.4 3034465.6 2900902.5 3763220.6 3512495.6 4414213.2 2638999.7 1369263.4 9091870.3 9227719.6 1592057.1 2981892.1 4326049 4898545.2 1892198.9 3650393.5 3947063.5 3005058.4 2974116.9 1483342.3 1004664 3100891.3 3762813.3 797312.4 4601197.8 3763791.6 2039131.2 4432493.9 4859350.4 4502748.5 3546273.9 5050130.6 4498579 91.5258_122.3 C04431;C06050;C12838;C15770;C20449 cis-4-Carboxymethylenebut-2-en-4-olide;4-Carboxymethylenebut-2-en-4-olide;2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate;5-Formyl-3-hydroxy-2-methylpyridine-4-carboxylate;trans-4-Carboxymethylenebut-2-en-4-olide;DIBOA;24-Dihydroxy-14-benzoxazin-3-one;24-Dihydroxy-2H-14-benzoxazin-3(4H)-one;5-Formyl-2-furoate;5-Formyl-2-furancarboxylate;5-Formylfuran-2-carboxylate M+ACN+2H;M+2H;M+ACN+2H;M+2H;M+ACN+2H Multiple NA;InChIKey=JTWNWNJMNSJYDL-UHFFFAOYSA-N;NA;InChIKey=COVOPZQGJGUPEY-UHFFFAOYNA-N;NA 91.5258 122.3 4;4;4;4;4 91.5259_288.5 1456526 1473197.4 1660341 2400238.3 1415185.2 1511087.2 1519769.1 1502475 1576472.2 1557468.2 798383.3 1414552.8 1039025.8 1700093.3 1161615.6 1435271.7 1667961.3 1644860.7 1918962.2 1292646.5 1731750.6 1579452.9 1993430.1 1092087.2 1669407.3 1619042.7 1729880.5 1293476.3 1225241.7 941336.3 1609551.4 983525.1 1258716.2 1441637.1 1665013.1 1694974.2 764350.5 1347009.6 630972.4 1369103.1 993129.6 729963.8 1509298.2 1625304.6 687092.4 1181306 1245235.7 1369211.8 1310705.2 1409422.3 1031448 798373.6 1515354.1 2196517.1 1292530.4 1434901.5 2123184.5 1460239.1 1694323.7 1427077.9 1408343.6 1413325.7 1416411.4 1301395.2 1005564.7 1081478.2 1425663.5 1220782.2 637225.8 1475239.1 1986220.7 1371607.5 1158859.4 660839.2 1211669.7 1743990.6 1468127 1850885.8 1847982 1295763.9 1494949.9 1751129.6 1497696.1 958729.1 1409693.1 1765326.5 1508600.4 1006806.6 1140649.1 1105561.2 1078454.2 1735020 1005992.2 1820584.6 1641878.2 857578.3 1097515.9 1627010.8 1327245.6 1014776.1 1404373.1 2033640.7 1396712.6 1113497.2 1117176.8 1287607.1 1918817.9 1537027.4 1186289.3 906275.1 1360938.8 1752342.6 1561905.5 1540662.9 1045973.2 1294688.4 1723735.7 500717 1741818.6 1495992.4 1746238.7 1310414.4 1368503.6 775892.2 1191652.1 1386612 1423934 1231919 1883751.9 1221746.9 1502307.4 907871.2 1254654.4 1327979.1 1900700.7 1141331.1 727294.2 1252928.8 1190671.6 1467317.8 1261761 1144565.5 1531629.8 529123 1381317.6 1677844.2 1602912.8 1951110.8 1616036.3 1257843.9 1604795.8 1579233.1 1250598.3 1339718.4 1442684.4 744055.4 1809399.6 1758382.4 1610029.3 1679032.3 1246119.7 1117370.4 1429718 1411528 891087.7 0 1303111.2 1090778.6 1133115.6 2132868.4 1529194.7 1773344 1455019.3 1820477.3 607642.9 1640474 1276572.4 1840342.3 988074.6 1874769.6 845010.6 1288820.1 1652391.3 1128366.3 1450885.7 1438643.6 1105833.3 1719892.9 1081093.6 1684594.7 1265366.5 1055548.4 1880983.3 1141007.1 1217418.3 563515.3 1068734.7 1473277.1 933880.8 893002.6 1851089.5 1500691.1 1485191 1489363.6 1694303.4 691676.2 1053784.8 1483874.4 1372532.7 1759644.7 1462315.2 1757772.9 1598324.4 904469 1711294.1 992242 1620355.7 1273167.2 888567 2165377.7 1393947 836024.2 1362156.9 1612746.8 1753087.5 1292676.6 1385807.1 1889747.4 1420984.8 1498211.8 1038770.5 962663.4 1165868.7 1207034.2 573258.1 1375964.5 1208032.7 1052581.7 947247.4 1471404.9 1094460.8 1831001.3 1426380.8 1704854.7 1421726.3 1160762.3 1591086.5 91.5259_288.5 C04431;C06050;C12838;C15770;C20449 cis-4-Carboxymethylenebut-2-en-4-olide;4-Carboxymethylenebut-2-en-4-olide;2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate;5-Formyl-3-hydroxy-2-methylpyridine-4-carboxylate;trans-4-Carboxymethylenebut-2-en-4-olide;DIBOA;24-Dihydroxy-14-benzoxazin-3-one;24-Dihydroxy-2H-14-benzoxazin-3(4H)-one;5-Formyl-2-furoate;5-Formyl-2-furancarboxylate;5-Formylfuran-2-carboxylate M+ACN+2H;M+2H;M+ACN+2H;M+2H;M+ACN+2H Multiple NA;InChIKey=JTWNWNJMNSJYDL-UHFFFAOYSA-N;NA;InChIKey=COVOPZQGJGUPEY-UHFFFAOYNA-N;NA 91.5259 288.5 4;4;4;4;4 91.5285_277.2 1141500.6 1717240.8 2592765.4 2742999.2 1795358 1349077.9 2492129 1681458.1 2125249.2 3103167 2126363 2806972.4 1741280.8 2631491.9 2690696.4 1402907.4 2101075.2 2527011.9 1868660.9 2435806.8 1233419.5 1490369.4 2241344.4 3333218.4 1883157.2 2294970.7 3761249.1 3397777.7 2093690.1 2697769.5 3186691.3 2557564.4 3066635.8 2924965.5 2755797.2 2128540.3 2780022.1 2031574.7 1910443.3 1672518.4 3968649.6 3348335.5 1967733.2 1842616.4 2762286 2532854.9 2057093.6 2036546.9 2508061.9 3671651.9 2824609.8 1601524.2 2227646.9 2688947.5 2863446.2 2797139.3 2358658.9 1298903 2805186.6 2610428.8 3617316.1 3036250.8 1748674.8 3113627.6 2811514.1 2475960.7 3100826.6 842290.9 1801679.2 3691405.1 1364742.6 2982898 3143720.3 2359909.5 2609393.9 2540956.5 1709339.1 1847002.8 0 1406030.1 3348105.6 2483829.3 2317450.4 2893184.9 2080750.3 2657267.6 2009727.6 2767363.8 2370561.6 2164136.2 3166167.8 2143090.5 2218560.6 2181666.3 1002531.7 2816615.2 1425970.3 1861096.2 2238233.6 2350261.5 2529219 3546965.2 1317316 1947047.1 2559213.6 2016079.2 2977743.4 2809501.4 1198435.3 0 1009734.4 2255292.1 2488681.2 3153858.2 1583519.8 2067848.3 1931973.2 1735714 3258600.9 2788601.9 1860827.5 2093572.5 2562175.8 2815159.3 2963844.6 1211857.7 1873602.5 3450437.9 2373497.4 2401027.5 2775218 2325550.9 2674709.9 2813315.2 2565340.5 1827059.1 1455010 3861418.9 3253343.3 1813617.9 3456256 2293992.1 1961966.2 2474440.7 2826491.1 1506020.1 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19058050.5 20082466.3 20976606.8 21732142.4 20472657.1 20547169.5 21496081.3 22871515.5 21961113.9 21060781.1 21543669.1 20041565 21963098.4 19816779.5 21641078.4 20518719.4 19151449.9 21352451.6 21134204.4 21204780.5 21820328.7 22025892.9 21461325.5 21071766.3 20308159.4 21773885.6 19795130 20848458.4 21226650.5 21099592.7 21318569 21621280.8 20793671.2 20491836.3 19402902.1 20444637.5 21060748.5 22031564.4 20381981.7 14101840.4 20163067.1 19709560.9 19819088.6 18098918.4 21538547.5 21471457.1 20610045.3 20718079.4 19723101.4 21262285 22251827.2 20994597.2 20572735.5 21131411 21399818.7 21618505.2 21167159.1 21435268.3 21515508.3 21626955.8 19773528.7 21223191.8 20569864.5 20624394.4 20106408.1 21077494.9 19177257.2 19567561.1 20287173.7 21300896.3 20381089.7 21750844 20574650.9 20046676.7 20661947 19246437.6 13042396 21183947.1 20731299 21184900.9 22180913.8 21374456.7 19361596 19144866.8 21553351.6 18186062 18886681 20042380.3 20783788.3 91.98_66.3 - - - - - 91.98 66.3 4 92.0064_91.3 627009.8 573605.5 411107.4 672050.5 255272.2 778266.1 956610.1 291395.4 1053025.6 813908.7 635534.1 868283 634979.2 1173793.8 989621.4 477842 653075.2 722799.5 907085.6 609644.6 400236.9 365644 171207.2 300489.8 1169336.2 75368.4 0 1929729.9 2263350.9 466006 1605771.4 1125723.1 171090.3 0 1005225.8 827849.6 567672.2 404779.7 497458.5 547948.6 584009.6 263454.6 576709.8 2440943.4 916134.1 935679.6 1484116.2 442111 464594.7 58596.3 961667.4 5058116.8 0 0 3516196.2 514522.7 545627.4 472697.2 543263.2 494418.6 740992.8 667452.4 758957.3 430677.4 506899.4 572848.4 433763.6 639798.1 1200936.5 886834.5 725041.9 491379.4 774013.2 471385.8 0 0 1937905 645519.3 690130.5 628130.7 653275.2 706434.6 1105128.3 704551 592831 678381.8 543812.2 594223.2 419565.1 547622.1 639069.7 485633.1 486706.6 558917.2 470404.1 619854.6 593238.7 0 0 0 0 0 0 724426.5 1345163.3 792950.4 1282747.6 291911.7 1184173.5 677984.3 476550 453907.5 1514479.1 1300045.8 922935.3 352109.5 648082.3 599629.7 263333.7 458231.3 219103.7 538475 283940.5 2370420.8 79713.7 482832.4 1090549.2 645506 619863.5 905989 557336.5 253406.9 414666.2 385199.3 260865.8 734903.3 449212.2 743974.8 651125.6 366553.9 494955.5 695336.1 814164.2 674057.2 239495.8 1705970.7 0 0 0 0 0 282393.1 654091.1 320833.2 736600.5 328201.8 433628.4 369612.9 351050 340564.1 505437 471195 337649.9 473446.6 655160.6 289296 596638.3 393480.6 244215 382355.2 353329.5 1251580.1 426779.8 0 300861.8 440727.8 351576.9 730616 374478.7 724197.2 341750.4 561032.3 745702.8 286088.3 1288722.6 1323650.2 676475.8 745448.6 1232711.7 938553.8 1066279.2 577426.2 984309 816759 785599.8 667680.4 5317142 1421604.7 0 0 0 0 825867.3 2578788.6 716606.5 1073121.9 2034370.2 1322275.5 424611.4 677096.8 223691.2 920906.9 1421374.7 1515988.4 921631.4 576031.7 1841130.3 409326.8 244821.7 309527.4 677309.7 815133.1 213686.7 0 1683617.6 299290.3 390210.7 1343553.5 343417.7 140590.6 268438.3 965503.3 223767.2 690469.8 0 357036.4 565820.9 113566.3 428268.1 479701 269713.8 279005.5 542261.9 29339.6 50116.4 1979861 511339.8 92.0064_91.3 - - - - - 92.0064 91.3 4 92.024_287.1 2064863.3 2841713 1601647.3 1700651.5 2170528.8 2456477.6 1819095.4 2494317.6 1809914.2 2671556.3 2624359.9 1965469.5 1210866.7 2762488.5 1678254.2 1905337.9 2624129.8 1304568.1 1676129.1 2073831.7 804267.2 1914188.8 1074881 1822484.7 1916317.5 2607274.7 3803140.6 1534647.2 2031638.6 1498183.4 2634887.9 2429401.1 2286836.2 2037779.9 1634553.2 2179656.4 1755921.8 1570501.1 1387600.5 2053874.6 1418510.3 1864244.9 1967619.7 2058630.3 2155452.5 1626639.5 2231791.7 2325918.8 3084269.6 2481563.4 2340418.2 2432879.9 2106781.2 2196388 2465828.4 1702753.8 3066607.5 1147134.2 2671337.9 1577917 2034587.1 2116041.5 2724749.2 1485549.2 2337164.4 1444781.7 2427348.8 2502273.1 3009741.4 1941751.5 1483250.9 1558284.3 2692202 2039462.4 1049784.7 1272154.7 2197642.9 2276505.5 2133096.9 2125227.9 2559099.1 1695108.1 1874995.6 2115575.1 1471618 2228867.9 2826980.1 2043556.7 1689678.3 3109896.2 1268386.1 1676357.8 2445517.1 1145984.1 2156549.1 2215980.2 1038314.1 2204659.8 1914927.8 2543104.2 2569470 247922.5 1904988.7 1639615 2109639.2 2016000.9 1925212.8 2291866.4 2274211.8 2428297.3 1154592.1 687905.8 2350236.4 1886479.4 1316893.3 2094269.6 2871953.2 2413241.4 1406756 2575068.5 1978031.7 2184897.7 1274942 2384326.9 1944459.5 2467664.5 2234900.3 2826074 2998218.1 2098146.4 2299107.2 2933203.1 2148108.6 2063278.8 2034236.3 1870167.6 2291140.7 2260501.7 1974734.6 2012918 2359599.5 2526256.4 1947060 2732027.1 2572963.9 2423714.4 2388387.4 2293810 2572435.6 2532089.6 2612733.9 2260426.2 2597910.2 2651031.1 1785361.7 1599648.3 2655132.4 2934465.8 2243687.5 2306570.8 1764158.2 2099496.4 3048320 2979268.4 2108726.8 2374074.6 1817758 1898945.5 1749134.3 1396925.9 2442395.7 1920736.8 1489038.3 2388148 2221216 2726436 1871244.3 1528859.7 2721825.5 1375898.4 2095626.5 2325898.4 1573263.8 1992497.1 1541362.7 604920 1033107.4 2993822 1287390.7 1898122.3 2154834.2 1888771.5 2263391.7 1653418.1 1806089 2706749.9 2103655.1 1446843.8 2320099.3 1900561 1622646.6 2650412.5 2607782.5 817063.9 2162117.9 1914136.3 2564632.1 2112434.5 1902961.1 1969007.2 1703226.5 2537738.8 2131484.6 1754816.5 1311324.1 3057812.8 2686950.9 1637612.1 1347964.6 2505192.3 1363982.7 1745879.9 2569327.8 2843377.4 2424102.7 1864389.9 920836.7 2729196.4 2638756.6 2331853.3 1647496.7 1600578.7 1625822 1993351.2 2338494.6 2116686.6 2537486 2055813.6 1829536 2045002.3 587357.1 1596834.1 2216867.6 1906335.8 1709082.1 2292681.9 2444071.9 92.024_287.1 C11006;C11008;C14281;C14306;C19410;C19788 24-Dinitrotoluene;24-DNT;26-Dinitrotoluene;26-DNT;5-Nitrofurfural;5-Nitro-2-furfural;5-Nitro-2-furaldehyde;Nitrofurylacrylamide;Z-Furan;35-Dinitrotoluene;5-Nitroanthranilate;2-Amino-5-nitrobenzoate M+2H;M+2H;M+ACN+2H;M+2H;M+2H;M+2H Multiple NA;NA;NA;NA;NA;NA 92.024 287.1 4;4;4;4;4;4 92.0369_125.9 3141032 1012900.8 4219253.8 2906635 2039508.1 6956348.1 5536658.4 7222584.4 4250682.6 4371062.5 4759001.6 6223518.2 4509065.8 7225411.8 5010975.9 1751239.8 4217958.1 3461169.5 7184167.8 5700191.7 4691350.3 4548741.6 6144966.7 5670562.4 6262495.2 3133375.3 1708659.1 6941484.6 4521880.9 7009123.9 4625229.2 5259164.3 6672022.8 4719325.4 5589860.1 6716122 6467228.9 3481083.8 5987926 5745231.5 4296071 6670029.6 4870489.8 6441867.5 2084605 5066808.9 0 6329609.7 5501653.5 5143651.4 1943432.9 2396167.3 4189182.7 6454440.4 7472915.5 5499164.9 4052341.5 4412977.8 6345577.1 6664637.8 7495234.9 6470893.2 7141961.7 5938388.5 5670521.5 7280598.9 5390478.2 5030562.2 6054354 5808021 5808279.7 5027315.1 3931690.4 4803045.3 2456547.7 2530447.6 3623821.7 2640336.3 5344119.5 4053704.3 1389841 3845128.1 2626707.9 2759617.1 2339584.7 4784825.4 4368560.2 4170483.7 5234516.7 4627324.4 5099887.6 4973574.5 5979252.1 5088045.2 2915878.9 4016352.7 4051494.8 914834.9 959414.7 2887799.6 1474817 2115420.6 1697895 2086495.1 2840038.1 2501876.9 4660368.1 4492226.2 4702653.5 6174139.8 4865086.4 2751158.1 4252063.5 5077898.4 3735403.4 6327110.2 6201993.1 6069412.8 5298858 5441193.5 3258951.4 4801152.2 5088844.4 2637682.6 2976181.4 6675873.2 4482036.6 5680648.4 5741585.8 5652250.2 7748098.8 6681502.2 3488386.3 7382460 4800725.2 8860186.7 6710044 6157358.5 5261993 3781618.7 8293392.5 3656656 8090160.6 7003480.4 5798338.9 6974050.5 3148301.4 2570078.2 4324253 3707051.1 4255082.7 2095670.2 7788426.8 7822366.9 5331398.1 7427700.5 7017359.4 4138508.6 7280277.6 4113207.4 4667953.2 6810127.6 4381103.7 5814740.1 7329517.8 5146452.5 8759435 2501083.9 4894249.3 4755041.3 4793368.6 5714433 3575054.9 4615969 3502975.9 4980147.3 5773222 7182751.7 6310004.6 6798198.1 4275554.2 4001254.1 6197636 2597553.9 6103454.4 5952545.9 3667370.7 4985819.6 5604740 6781258.8 4832106.7 2459172.2 2937295.8 5982220.5 6377927.8 2078888 1519076.1 1998732.6 2786047.4 3431279 3188227.7 5313078.5 6528371.4 6633681.3 8530573.2 3407306.3 7207867.6 6532838.8 7474286.2 4430606.8 4407713 7044853.1 6763040.1 7005367 4118507.6 6344858.3 7245423.2 4442860.7 6839872.5 6343514.7 5965508.7 4611228.7 2422435.3 2878606.5 4055713.1 3434117.8 3319941.5 2434743.3 4062069.5 5318860.1 3601395.3 4426087.1 2153010.6 3670150.6 3264089.8 3522561.1 3584807.3 3527786 3980738.6 2479732.8 4382265.2 3928512.3 2126307.3 1715413.7 2131566.8 2149235.4 4602732.3 92.0369_125.9 C03672;C03964;C04044;C05582;C05583;C08733;C10447;C10680;C12622;C19169;C19366 3-(4-Hydroxyphenyl)lactate;4-Hydroxyphenyllactate;p-Hydroxyphenyllactate;2-Hydroxy-3-(4-hydroxyphenyl)propanoate;(R)-3-(4-Hydroxyphenyl)lactate;3-(23-Dihydroxyphenyl)propanoate;23-Dihydroxyphenylpropanoate;Homovanillate;Homovanillic acid;3-Methoxy-4-hydroxyphenylacetate;3-Methoxy-4-hydroxyphenylglycolaldehyde;Ammeline;2-Hydroxy-46-diamino-135-triazine;34-Dihydroxyphenylpropanoate;Dihydrocaffeic acid;34-Dihydroxyphenylpropionic acid;3-(34-Dihydroxyphenyl)propanoate;26-Dihydroxy-4-methoxyacetophenone;4-O-Methylphloracetophenone;cis-3-(3-Carboxyethenyl)-35-cyclohexadiene-12-diol;(2E)-3-(cis-56-Dihydroxycyclohexa-13-dien-1-yl)prop-2-enoate;4-Chloro-ortho-toluidine;4-Chloro-o-toluidine;2-Amino-5-chlorotoluene;5-Chloro-ortho-toluidine;5-Chloro-o-toluidine M+2H;M+2H;M+2H;M+2H;M+2H;M+H-2H2O;M+2H;M+2H;M+2H;M+ACN+2H;M+ACN+2H Multiple InChIKey=JVGVDSSUAVXRDY-UHFFFAOYSA-N;NA;NA;InChIKey=QRMZSPFSDQBLIX-UHFFFAOYSA-N;InChIKey=VISAJVAPYPFKCL-UHFFFAOYSA-N;NA;InChIKey=DZAUWHJDUNRCTF-UHFFFAOYSA-N;InChIKey=GKSGTWUNURZTKD-UHFFFAOYSA-N;NA;NA;NA 92.0369 125.9 4;4;4;4;4;4;4;4;4;4;4 92.04_98.4 2814121.5 13820748.3 11631705.4 10722246 5408345 4428269.6 4527888.7 4937092.4 7615111.7 5931041.4 6741242.7 4654622.2 3317056.8 6701451.4 5909671.6 2317280.5 4342211.2 6965710.2 7123050 6456264.7 8174649.4 7506195.3 4488941.8 6692410.3 6342605.6 19739122.1 19070110.8 6028682 9959475.5 7534658.8 6802258.5 6675098.2 7781559.6 8782769.3 21152720.3 7387621.8 8860170.1 9321879.8 9440053.7 6798724.1 8927713.5 7411816.6 7975037.4 7686627.7 10313866.6 12308271.5 8465797.5 8133447.5 13784381.1 12707365.7 31139842.8 24045732.5 23401315.3 23628240.7 6503737.7 5782043.7 7217146.9 7848887.1 5423225.9 6016191.8 8332114.6 8210033.6 7649535.8 7479502.5 9890278.1 7751865.2 7136572.3 5580886.2 5996343.5 7302126.5 6531251.6 5878660.7 6984331.4 4987577.2 22019815.5 23124691.8 6316437.2 8849486.6 6012703.9 6768502.1 5663114.7 7985576.5 10005320.1 7183107.5 5606448 7069154.1 5828347.3 5843278.6 6629912.2 4779000.5 7092150.1 5147639.1 4575373.6 4220832.1 6153256.5 5957879.1 6086319 14354206.7 14215266.4 23427338.3 22682967.6 17429746.7 15816586.1 6663209.1 7464025.4 6910984.8 8148983.8 6492279.3 5458600.6 8297736.5 8049860.5 8462438.7 7779367.5 7053521 7977832.1 6245096.4 6360423.2 5303541.3 6839585.7 5803656.4 6449197.4 7146984.2 6604511.5 14042007.4 7695042.9 5363654.7 8904047.5 6485981.1 6099085.5 7361185 5264389.8 6164182.2 7390997.3 8368519.2 5070414.9 6345405 6999846.4 14983075.1 5993635.4 6306645 7128932 6063527 6471748.7 5946313.4 7875460.7 9209914 22751725.5 21195625.7 34308434.4 18509766.9 24065147.6 2723947.1 3855589.4 4331725.3 5781716.8 4180696 3251872.3 5078368.5 3475738.2 4937608.1 6948815.6 6897873.2 4430793.7 5523063.8 7279974 17246436.8 6565528.6 6503629.2 9368605.9 5941658.4 6644297.5 8390564.7 8699924.2 28680602.8 5704143.5 5847566.2 7028282.4 8301937.3 9034692.7 10050876.1 9669245 11035354.8 6367492.4 7583729.9 7728966.9 7441497.3 9205135.3 6822794.5 10896005.7 7438763.3 8228549.5 7431242.5 7878135.9 8460037.6 7647974.9 8796521.8 20376957.7 10112989.3 23222135.7 27441331.7 17421146.8 16008717.2 6804635.8 4861568 8799772.8 9317289.5 6641266.1 7733854.4 8730812.3 5055324.1 7757323.5 7220094 3360023.6 6166934.7 8567788.4 7072901.3 7879433.3 9221379.4 4996794.2 8741133.6 6620723.1 8274436.9 27392554.9 25879737.2 7462967.6 9516334.6 7638802.7 8505032.1 5915124.4 6936548.1 7646956.4 4463546.7 5809379.3 6246370.3 9704106.3 3631697.7 9774431.7 11835107 5761016.3 6359796.4 6261997.2 4986662.2 5930536.8 12292219.9 10479044.6 14300699.3 5538027.8 92.04_98.4 - - - - - 92.04 98.4 4 92.0576_18 0 1337600.4 0 35051.2 75403 54554.1 884255.7 0 0 433974.2 2134441.6 1079018.7 0 261464.1 433007.9 0 287471.2 551214.4 6157033.6 0 146405.9 1313410.6 871143.5 5429648.6 0 0 4906914.9 2887010.8 135748.9 445892.4 926251.3 176716.6 351569.5 368887.6 0 69073.3 2653939.3 78703.6 233348.6 663066.9 155384.9 2636615.7 631780.2 164592.7 0 1913356.6 0 146490.8 0 169465.8 34255.5 4096293.3 0 0 0 338303.4 182234.2 48371.6 506632.1 824399.4 2365352.3 1366467.7 139266.6 0 3744850.9 149675.9 782401.4 1591441.3 672822 3818690.2 1723469.4 986947.6 592630.6 0 0 0 1568716.9 0 46917.3 0 3903065.8 396365.9 0 116415.3 17951.4 0 551309.8 140230.2 381223.7 99510 2384133.1 119512.7 2134408.8 1297794.5 0 43878 400193.3 0 27184.3 197022.2 343839.5 371290.4 0 1771037.8 1421133.8 389802.7 630118.1 373047.3 1074877.2 656201.3 644788.8 301864.1 519705.5 0 1298231.9 464182.1 622533.3 1110240.1 0 692936.5 0 1629635.2 372596.2 0 1938357.5 375374.9 526857.6 766479.9 398815.8 350011.1 964966.8 713864.5 6837943 385711.9 982275.1 893431.3 462862.1 516601.9 570968.3 579520.8 632976.5 378867.6 463916.9 9183019.5 393278.8 362631.4 361925.2 0 1379806.7 2056602.8 0 3373835.7 0 908844.3 983737.3 0 2673049.8 999385.7 989454.5 2026936 0 0 0 940858.5 2570024.1 0 397478.5 412304.5 939445 2191840 151791 1641303.5 697770.5 0 0 998865.6 3395613.2 1138545 532929 291825.6 429238.8 863320.9 356263 0 0 5998222.1 0 0 209975.3 260260 0 1291706.9 803893.3 969691.6 0 22298 681478.2 0 1112334.3 1000118 0 0 0 2158070.7 342588.9 508151.3 640638.5 4362413.8 252679.8 1262579.5 1470214.7 1028090.6 382100.3 72318.8 0 4580706.7 1261473.9 2524247.7 0 200337.7 566407.7 1989221.4 0 0 745691.6 257749.8 2868872.3 336152.8 0 373926.2 588353.4 86047.3 696856.7 1518977.4 0 0 825572.6 1745274.1 1612737.6 364279.6 0 0 0 0 0 214985.9 0 92.0576_18 C18091 Ethylnitronate M+NH4 Unique NA 92.0576 18 4 92.0592_67.8 1045143.6 1729369.3 2033459.9 2192863.7 2750257.1 886759.5 3658596.1 1843026.5 6621374.8 3624359.5 1904262.1 2855877.9 3827665 1795327.2 2770231.4 2791968.5 2039345.1 3635883.8 2396227.2 3391981.5 2810214.1 2390993.2 3220107.6 2187581.4 1165819.9 5971824.1 3153301.4 3237275.7 2967816.8 2952653.3 1771312.8 2323560.7 1690610.2 6280922.6 4546105.7 3260378.2 1703170.6 2884317 1914260.8 4056882.8 3353836.8 2034207.4 4111180.3 2690276.3 2207444 3080895.9 906357.4 1690988.1 2813276.1 2291621.1 1822007.1 3263651.9 1440963.3 2496672.9 1814261.4 2977048.4 3359661.8 2630826 1895109.5 1514116 4164215.2 4816952.2 2148772.5 2057472.3 1235677.3 4647261.7 2078387.6 3547414.4 2747349 5408043.3 1399440.9 2557230 3195103.8 4299305.1 2073134.6 921857.4 4117370.2 5276456.5 1161065.1 4324942.5 3349705.9 3939677.6 5152610.1 2834574.4 2096506 2777576.6 3209094.2 2713715.3 3286046.6 5110914.9 1913784.8 1015867.1 2405526 2325603 3096062.5 1141712.6 2736170.1 1465114.4 3112853.4 1331032.6 1783369.2 2447681.4 2640913.5 2962076.5 3167700.7 3416851.1 3295072.8 1591562 1387022.2 2249121.2 2528527.6 2291761.2 3640780.1 2765803.6 3749996.9 2274426.9 3641175.1 4743024.1 3081668.9 1469899.3 2039333.1 3414630.2 1597381.2 2871441.7 2587005 1503895 1668516.1 3375643.6 2297368.4 3031037.3 3074479.8 4017516.1 2597407.3 2416928.9 2662419.3 3193864.3 2345420.6 0 1946444.6 2388808.4 1296701.6 2650293.7 2171482.9 1719226.1 2779295 1721810.1 5575435.1 4866026 8583787.9 3522916.6 6167536.9 1579789.9 1471476.8 2055447.5 1301522.6 4980927 1958474.5 1230410.8 2406131.5 2562764.6 2942822.7 2454100.1 1631313.5 4188235.9 3598637.9 4536134.9 1707366.4 1996852.5 2779210.5 1085948.5 2797372 1447498.1 3552171.8 2680905.3 2289297.7 3375098.5 1911137.4 1295538.2 1963082 3400834.1 3227219.8 2182320.3 4340490.2 2600112 1650490.1 3378227.1 3079911.4 3332611.6 2456961.6 3318199.9 1973694.9 2203214.8 1906113.4 1876308.8 7521291.7 3195615.8 2754627.8 3143421.3 2766905.2 3182153.7 2518631.7 1612689 1841830.1 2295471.9 2725399.9 1779278 2202466 5307538 4275699.6 1220113.2 2120549.8 3095974.2 1727523.4 3585677 1867413.3 2907694.1 752029.1 3897287.4 1229131.8 3276960.3 2198351.1 893283.4 3170167.9 5314421.2 5363244.8 4381272.4 2325049.1 3723122.3 3682774.5 3765032.7 3280240.5 1530848.1 2162760.4 2439023.8 0 4463660.6 2708449.7 2268211.5 4930836.4 1452121.7 3099619.9 1150902.9 2959359.1 3167025.9 2438383.4 1733107.9 3219052.8 92.0592_67.8 - - - - - 92.0592 67.8 4 92.1288_45.8 1806591.7 6234142 3097184.6 3430341.8 2196938.8 2829704.2 1665751 2726691.5 1765846.4 1994960.2 1766991.8 1669721.1 2298486.6 2842885.9 2116253 2311984.2 2144169.4 2504573.1 2565014.1 2208615.6 2045672.5 2715085 1907312.5 2244380.7 2119585.9 1531924.1 2668271.6 2479061.3 2649728.8 2643106.9 2583689.3 3364730.3 1572849.2 1744543.6 4519827.4 4596724.8 2236399.5 1766271.8 2802706.5 2987957.3 3762077.8 2698226.5 2037191.5 2381835.7 1848549.3 2483082.1 2111961.6 2630582.7 3171847.5 3853556.6 12344292.9 7244617.9 1163656.8 1507788.2 2897228.2 3728261.2 2342185.9 2810479 2238910.6 3336073.4 4255190 4918040.8 1791979.1 2857867.7 3371162.4 2497595.7 3327785 2009604.8 2167479.9 1287340.3 5780613.7 4319152 2168942.2 1723140.6 1125187.6 1160771.4 744834.8 1556800.6 895528.9 2232657.5 1519064.8 2010983.3 2996954.4 1915105.6 2897120.4 2756112.3 2188910.2 2083019.1 3142497.2 1292568.3 3783043 836951.8 3185695.6 2049024.4 2475538.8 1109175.3 2501250.6 2673651.7 5787546 6272056.9 1253881.2 5226675.7 1956872.1 1845134 1054978.7 1230699.5 2723260.4 1979577.8 3721849.7 2802808.1 1689828.8 2376480.6 3625038.2 1370801.3 1332993.2 1394058.2 2317798.8 2484502 2346361.4 1429019.8 2757288.3 3025852.9 2648668.4 5000455.6 2002190 1112514.8 6550116.5 2444440.7 1664287.1 2377949.8 4023296 4251834.1 3183336.5 4057676.2 5005233.6 6600410.8 2628990.5 0 8392661.9 885305.6 2411011.8 1192560 2238225.7 1478001.7 2206192.8 1847026.5 1673266.9 2172820.9 4653403.9 1865184.4 2429816.2 2086878.8 2805717.7 3293269.3 1168028.1 3628731.7 2546425.5 2034605.1 2919433.7 2897882.4 2537067.9 4265780.3 1987296.7 8724330.8 3979895.2 3987693.2 2611784.5 908616.4 6310702.6 2829256.6 1404303.1 1926686.3 3989682.7 6935210.1 837931.2 1727071.2 1512039 2284388.7 2209657.1 2543719.8 1855777.6 1397543.4 2512077.2 322871.6 3901833.9 2770494.2 2078916.2 2159201.3 1888924.9 2600501.1 3089599.7 2098794.5 3356813.7 3964094.3 1919769.6 2453650.4 1724763.9 1450023.1 4023513.4 5348766 2000807.3 1961255.5 1412723.9 1855214.2 1861135.4 1945898.8 4502553.7 1771355.7 2905929.7 10117741.9 3552581.2 3052283.6 1851046 3221060.5 2484572.2 1243724 4521106.2 3281694.1 2178886.7 3792496.3 4047455.4 2686408.2 3936308.9 1979485.9 1307796.9 3695449.4 2183285.8 2878691.8 2156387.7 2698001.1 4123369.9 1589112.9 1849540.7 1651400.4 0 2807568.3 764108.9 2337500.6 6682710.6 3046140.7 2334760.5 2817827.2 2430268.4 4061655.5 5771428 1155811.4 1347234.8 92.1288_45.8 - - - - - 92.1288 45.8 4 92.2137_26.5 0 0 0 0 4304890.6 684433.9 0 5644716.6 1100587 3799729.1 0 7259048.1 2306737.2 0 0 4099468.7 2242728.7 6914814.2 2276613.6 3719441.1 6227478.2 4027033 9894587.4 0 2162673.2 0 0 13274538.7 4281044.3 0 3974018.8 2971145.2 0 5361301.4 5575325.5 0 5068583.4 3221581.8 1309993.2 1601661.1 0 2528335 3144121.3 3456535.3 2507930.8 6830433.1 3098465.9 0 0 0 0 0 0 0 3163270.4 1305341.3 1794845.9 4962560.3 0 3406109.9 6752973.6 16276783.5 947122.6 3062502.5 10997620.7 4376742.3 5149786.1 3898424.9 3932287.7 4715825.8 3958758.7 4028914.8 2319309.9 3759138.2 0 0 0 2362570.1 3494618.3 4811543.7 0 3983542.8 2789194.5 2249017.9 1406992.3 1339770.2 2176728.4 2449526.9 3832151.6 3766889.5 7647111.1 3816864.3 2445660.9 1861702.5 3743282.9 2293303.8 4228399.7 0 0 0 0 0 0 6734060.3 4046823.9 7498132.9 0 2457237.7 3319949.8 2562189.3 0 1821084.1 0 7700584.7 3847175.7 3051669.7 8859980.3 0 6181193.8 3040694.6 0 16256915.5 2164789.9 0 2354257.4 3393314.2 2678917.3 2597069 3955777.8 2464385.4 1584879.4 0 5195455.7 5920701.2 2506486.6 2611505.8 1575462.6 0 6361400.1 4212719.7 3549305.8 2155793 0 0 2603633.3 2497783.8 0 0 0 0 0 0 3424944.6 0 0 1776742.4 3362559.1 2042049.3 3622009.2 3403302.9 926950.8 2057217.2 3080921 4818736.3 3886514.8 14593291.6 4670456.4 3414258.2 10239869 3585077 4531858.6 2803952.7 1687287.8 0 0 6212106.8 6238306.3 0 2861554 0 1933429.8 3436304.8 4016736 9446125.1 4942783.6 1680033.3 5571078.4 2907860.8 7548998.8 3034361.9 1542643.8 2079039.5 1723780.7 4048949.2 4748764.7 1620809.6 0 0 0 0 0 0 2605887.7 0 0 7066876.2 646284.1 3595385.9 9942256.6 4523487.9 0 2748189 0 0 2783407.9 3870357.2 13814117.6 2112422 3536466 5948887.4 3830398.6 1350896.6 0 0 7895437.1 1420644.7 1226033.3 6657280.5 2949210.8 4943162.7 5266691.5 4415963.9 0 1968740.1 0 2588872.7 4627890.7 0 1486297.8 2684700.8 1728292.8 3422776.6 2184912.6 0 5991143.4 0 1889522.9 92.2137_26.5 - - - - - 92.2137 26.5 4 92.4239_49.7 563257.3 2040227 0 0 2472294.5 270169 452232.1 1506917.5 1017490.7 3792714 1093195.6 1477465.3 1355254.3 1529752 774665.6 612792.9 340048.1 994489.4 1978617.1 1306292.1 1525796.7 1358642.6 674272.6 515689.4 788561.5 7389883 2408448.6 2892337.5 1594251.9 610033.7 1009391.1 220608.3 2460852.2 1807695.7 610971.5 59334.2 640167 1228285.6 2247979.1 1176098.9 0 1476027.8 4526629.6 1250052.3 3627055.3 479582.2 3541538.6 6123862.8 629203.4 1063959.1 0 3737287.4 4961005.4 3644271.4 1401346.3 922693 882131.2 1227773.1 455337.9 1165223.7 1237480.6 1709556.5 624985.5 1287879.8 1303316.1 1083457.7 0 843480.8 777566.3 991157.5 1234565 5188684.9 892706.3 907481.2 7510450.5 7256308.8 831409.9 983914.3 832735.1 1122048.4 614996.8 1136942.2 807181.4 598709.9 1263344.9 2345798.8 1123045.4 812321.3 1045245.8 1573368.1 0 1309154.9 0 961850.8 699605.5 604044.9 1212278.5 3544772.3 2244559.9 2548952.6 4860960.9 1194902.7 7796020.9 2581563.6 1840212.1 955664.4 946435.3 1056734.1 371889 1204311.2 3084389.8 1260981.6 937739.6 540402.2 1544201.9 1624284 4408457.4 2146028.1 1364548.2 466173.7 1513224 921101.5 336013.8 2425693.1 1509216.5 1546153.1 0 1291376.1 1071993.1 824861.7 474119.4 653947.9 6072686 1511234.9 393185 748281.8 935928.7 0 348213.6 0 2386315.3 1358433.7 3958504.3 0 821575.9 1333059.1 304609 281667.3 0 0 0 0 1160212 760455.5 3382186.7 246850.7 610038.4 1626410.4 1699067.7 784427.4 981693 690645.6 227603.3 1332801.1 1559627.9 2503742.1 1367741.9 0 2177047.3 103241.5 311785.2 1159768.9 796504.7 0 0 1811436.6 984138.7 756147.9 3049057.8 8161960.6 764403.8 951459.3 0 636812.7 910855.7 768135.6 1838628.3 1418796 2442873.5 3849160 289213.3 1088144.8 1872427.2 1344435.3 2809039.1 766838.8 4879323.6 0 0 4660314.7 0 2699129.3 1444644.3 2252506.5 1055597.4 1474189.2 2260306.2 835584.4 845475.2 1240303.8 1336635 556682.1 1600210.8 818815 1164399.2 1304090.5 1338452.2 1548860.6 644056.3 1299585.8 1200190.4 1241935.6 5256851.1 477262.9 669299.6 1837926.1 1295653.4 668950.1 764291.8 792367.9 1612087.4 963770.1 770634.1 506873 0 940081.2 0 1586591 3533862.4 441809.9 1114942.6 380632.5 1050712.5 9144638.5 0 0 1676426.2 92.4239_49.7 - - - - - 92.4239 49.7 4 92.4833_70 1103920.5 4742253 1300873.1 1258137.4 1121800.4 968384.2 569763.9 3605929.4 674178.2 583098.9 467555.6 553377.5 1545986.3 1142980.5 2416637.9 0 781585.5 552578.1 3441367.5 658198.7 1696501.6 641606.5 760812.9 468793.5 1289060.3 0 0 5134548.8 817491.1 0 1011082.3 545543.9 530561.6 421286.4 1215378.9 3824111.6 1497689.6 918663.6 1632004.2 471246.2 0 3748758.8 714469.6 8103394.4 1508599.4 660519.7 0 504469.2 517118.9 1716572.4 0 1943405.8 1000669.9 0 1867970.5 2405054.2 312610.1 1332110.7 197840.8 765517.8 407809.3 2186358.4 405021 6763297.2 409303.5 291081.4 819794.4 857179.9 436753.2 357510 2269248.7 1263367.4 1136506.1 298929 0 0 1591246.6 395508.4 317719.4 1594856.2 1088223.3 1015912.9 1679265.6 2946394.6 803762.1 341253.5 2065315.8 2733350.2 659880 2024435.8 1574168.4 2604599.3 1186662.4 0 5341483.3 2095921.8 8198397 1075012.6 0 1212246.9 0 2011155.2 180720 1021656.8 942601.6 650691.6 3045556.8 1774629.7 127744.3 2306377.8 362438 3746532.5 1105265.3 1137437.7 722790.5 206889.5 501518.1 82286.7 493864.8 511577.7 174939.9 168544.1 137977.9 0 281804 174446.7 3157330.2 2103904.3 975922.3 262738.9 718269.7 1357747.4 912110 2642416.9 5186764.7 4263516.6 1412440.7 0 247433.5 2600540.9 941919.5 1770877.6 233273.5 2792062.2 2527819 1458258.9 3464937.9 7538470.4 0 0 0 0 3007192.1 0 2606309.9 0 0 0 2160903.3 3350389.7 508221.1 0 0 807309.7 1052919.1 1912609.6 0 2635867.9 0 0 3214957.9 120212.2 374688 2852905.2 0 0 0 2029122.3 1101289.5 830510.6 2580958.8 0 0 6762687 0 113691.7 3730532.8 0 2165405 0 1058414.2 780829.2 2784891.5 3202094.3 506870.4 0 0 0 0 57732.9 0 0 4200848.4 2643576.7 1300939.8 164152.8 1735439.6 145643.1 662595.8 0 6317424.5 1094230 2766352.3 1152244.6 5475553.1 363522.2 183625.5 1518169.1 1511269.5 460559.2 0 3288215 0 2364338.4 4079950.3 1714107.1 2071443.5 1185892.5 3966053.9 2661553.5 884922.1 74084.4 664432 0 0 60304.9 60127.8 1916343 2426508 0 437345.8 4594361.4 254584.3 0 0 0 727603.9 92.4833_70 - - - - - 92.4833 70 4 92.5035_91.1 1710489 1150577.2 966452.9 636284.3 842570.8 807920.8 1130364.6 1064825.3 1155629.3 1169627.2 1186286.9 1213065.2 1167935.8 1023302.6 977637.4 961877.4 841745.4 1362646.8 1134573.1 1064306.8 1070595.5 836773 1041351.3 1001972 962868.5 503175 96175.8 503220 867999.9 871903.7 890374.2 782310.9 895682.9 797560.4 743893.7 768231.9 807945.7 824250.9 701890.4 822974.7 900456.2 880637.4 791809.3 774539.8 852467.1 646081.7 578406.5 657363.7 622866 641401.1 0 0 0 0 607252.3 425393 645600.9 790169.1 736865.2 863397.9 1549742.4 609356 829072.3 862150.7 916390.9 877773 1056915 1014202.3 645521.1 756488.9 736319.6 962557 681801.4 969410 0 0 1552587 1137508.3 607015.5 796562 752984.3 1005106.4 1236306.4 921718.1 764338.9 1045513.1 846330.7 845072.2 781764.5 741154.8 821887.2 1082914.1 928362.4 574728.9 817736.8 906172.4 845451.8 464637.2 1350893.2 0 0 0 0 1398189.9 388852.1 598838.5 590496.2 712031.6 749927.9 1088983.3 723929.7 734240.6 656638.9 749681.6 714452.3 791104.2 775639.7 893375.3 877969.3 900898.4 885768.3 1008676.8 845539.8 489543.4 709006.2 874320.8 1322988.6 913858.7 941757.8 848670.4 845582.7 847407.9 992885.3 924932.6 918307.6 830805 913730.5 1589313.7 1013167.6 945377.7 884631.7 892723.1 877607.3 781091.8 851763.1 933167.8 0 0 0 0 0 324384.3 573735.2 805857.6 762794.3 788753.4 906684.4 1064766.7 832205.7 1042409.2 696564.3 972045.7 828687 1126350.9 873881.8 1269421.6 831287.8 887016.7 904205.9 706729.7 889621.1 1035605.5 866021.5 853637.1 587360.2 816682.8 840304.8 742795.6 934464.7 1293695.7 875731 1055990.6 742309.2 716652.1 947677.4 661649.9 881274.4 742254.3 931031 774273.2 941303.1 931475.5 803524.1 1277347.8 848235.1 1013218.4 1429483.6 317618 0 0 0 1518278.8 798145.9 760468.6 773561.3 932555.6 723277.8 819252.3 807737.1 815339.8 832743.4 849270.8 1157367.7 836058.3 806316.2 791375.8 801083 771315.7 825334.7 897175.1 775492.4 803439.7 551182.3 2610604.6 661678.1 736121.3 723556.9 797769.9 790857.6 782491.2 716919.9 827760 868379.8 851826.1 1116810.9 834916.8 716682.3 803776.2 830963.6 764522.1 776102.4 737968.6 797820 712432.1 657023.8 681697.5 726667.6 92.5035_91.1 - - - - - 92.5035 91.1 4 92.5223_206.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7230102.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12496332.5 0 0 8701043 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4598838.7 0 0 0 0 0 0 0 0 0 0 0 7816093.6 0 6823069 0 0 0 0 0 0 0 0 0 8430515 0 0 0 13082999.2 0 0 15117460.9 0 12591168.3 0 0 10831242.2 6367039.1 0 0 0 0 0 0 5347468.3 0 0 0 6783664.2 17564128.9 702250.2 0 0 0 16013520.7 0 8756356.1 9452485.2 10098241.2 22896703.9 21522110.5 30346956.6 27961748.3 16735565.7 0 7217066.1 0 0 0 0 0 0 4793179 0 13292647.5 0 2211818.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127157166.7 0 0 0 0 0 0 4411015.7 0 0 5889468 0 0 0 0 0 0 0 7563743.2 6925331.9 9781283.1 0 0 0 0 0 0 6758608.9 9912354.5 0 0 6175306 8349990.2 12343999.3 12876239.4 8056455.7 0 13169018.1 0 5640794.9 13525474.7 10106141.5 17235217 0 0 11361814.5 0 0 0 0 0 0 0 0 0 0 0 0 8285604.9 13610744.1 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 10793322.5 0 17224685.5 5945383.3 4717778.2 11604451.1 14140946.1 0 0 0 16451952.8 92.5223_206.6 C17948 Deamino-alpha-keto-demethylphosphinothricin;4-(Hydroxyphosphinyl)-2-oxobutyric acid M+H+NH4 Multiple NA 92.5223 206.6 4 92.5223_291.9 32146253.7 57286424.2 55197161.8 39570019.6 39866172.2 40334814.6 47470084.3 35734348.8 40391204 47245224.2 41253597.7 35353238.2 41523598.6 41438649.1 28960551.8 35386852.3 46987759.3 29636967.8 41173147.1 34619676.5 43145512.8 42206418.5 30020787.7 36041975.8 41530264.8 61824991.5 64556675.4 35495489.4 42402136.7 35647064.2 37597975.8 48699028.5 51092780.9 43416232.5 50503311.4 38047731.3 45091524.6 44757962.5 50304172.2 35612531.1 47792623.8 41596241.8 49207322 43727870.9 50637169.9 44466976.7 45356736.4 51617010 45003377.3 60580741 58098704.6 40258522.7 56781489.6 36277768 48882010 47022325.4 50128746.4 50036968.3 47706179.1 45702535.9 47845686.1 45287032 45612230.2 49931797.8 46788401.7 48434335.5 44929672 49659259.3 49832532.7 49900503.8 48675232.7 46681938.9 47107624.1 45069576.2 33776432.4 34070723.1 51371156.4 35586418.9 48011304.4 27232530.1 49982997.5 33952143.6 32048094.5 48970197.4 51589549.2 49235620.2 50284510.2 39034687.8 36064505.7 55796298 46856398.3 57630295.2 52899531.8 37114170.5 40159119.8 45697632.9 35954050.2 45042699.2 44933127.3 16963977.5 33946099.2 30983937.4 21589816.7 44364835.7 42501557.8 43004893.7 41752669.9 44719777.6 44550339.8 46170936.1 35882770.8 36556939.7 48883699.8 49269031.2 35397126.7 49756483.2 49664966.6 49110456 48494668.9 49164229.8 47049234.4 37259709.5 48255710.4 37750837.8 40092207.4 50670742.4 30842257.6 42989842.7 38042085.2 54842860.3 55970801.3 55440365.6 53847710.1 30308207.7 41892531.9 54140259.2 56811895.2 48711895.6 53009982.8 52768913.1 51076599.5 42599196.6 41134977.5 54452690.8 52449139.9 50957324.3 36914495.8 50724657.1 53693943.4 54593998.5 49806886.6 59192025.6 54164076.1 38398317.2 47367104.3 54759603.7 52998741.2 53869258 55354266.9 33431713.6 44129603.2 52311951.4 52840495.4 55376373.7 53631787.3 38602095.8 50286871.4 53863916.6 49986033.1 49609994 48720865.9 51013526.4 30948388.9 39101758.7 49637708.6 52282993 48400466.9 38141740.5 38442669.9 36193043.7 46886029.3 47902301.8 49418257.9 37521213.9 28728186.2 46010579.4 30720791.9 45054232.2 37054703.1 43960512.3 27860552.6 36200292.4 45411810.5 35570584 35902045.2 45537572.7 34234186.6 35959170.7 46489300.4 50996596.4 51264601.3 51910726.9 50970757.8 50047802 40632869.2 38272354 48445818.3 48860730.2 39438233.9 30343097.5 46989283.3 38828748.3 33391506.2 40144491 39547652.2 40096684.8 50351351.9 48402074.2 39952430.1 49673728.1 48169768.1 46108823.1 10212734.6 49098718.5 46210269.5 38854696.4 45037714.2 33386424.8 38853542.5 38269647.2 46627839.1 29623352.1 39752382.2 48025192.6 41457364.1 58727572.2 51463493.2 50805087.1 43754797.8 51457507.2 52706849.3 50670042.1 41202007 36898666.8 48927395.9 39908974.7 42181074.3 92.5223_291.9 C17948 Deamino-alpha-keto-demethylphosphinothricin;4-(Hydroxyphosphinyl)-2-oxobutyric acid M+H+NH4 Multiple NA 92.5223 291.9 4 92.5403_99.2 0 1131647.2 3165653.4 5790414.3 0 0 785463.4 0 1318176.1 1645596.9 2684699.2 2679818.2 0 1245642.1 1480683.9 0 697327 0 1319298.4 1761723.7 2809186.4 2671004.1 825521.7 2608024.7 869607 2560614.8 0 1119705.6 2073750.7 2642768.3 0 2250242.7 1008220.7 1604422.2 1436255.8 1739093 1444388.6 1147269.9 997458.2 1371245.1 1108929.8 1493237.8 1545575.8 1411628.6 1494496.3 1238133.7 0 2114430.8 1273992.3 1370019.5 3478520.7 4781302.8 4317680.2 2018368.7 1622658 2884423.9 1367084.3 1371724.3 1399700.4 3313046 1526170 943670.9 990220 1639928.3 1224851 1430903.4 988339.3 1491793.1 1038530.7 1259253 2600578.4 993980.2 1189775.6 3480596.8 2250302 2561875.8 1027536 1570327.1 1251806.2 700007.4 2186768.4 956614.5 1483027.5 1155963.9 2028497.9 1431401.8 1839070.3 3576981 1766188.1 691524 1129648.5 588389.9 1353868.6 1377950.1 2908270.1 1381473.3 1090206.4 2051804.8 2458565 3056222.7 2799153.7 2632522.4 1831501.6 3667020.3 1292172.2 888095.9 972827.8 1247901.7 1014007.8 1378156.4 1000649.3 1259770.9 1772084.2 964122.8 1938651.4 2193181 1449264 1731388.4 2409235.1 2147822.5 3643972.2 1191308.4 1165628.9 2090210.4 913780.7 1538305.2 1389701.1 2530771 1318315.5 1891567.5 1240158.2 1277628.2 1227941 1207626.9 2275633.4 1569921.8 1063445 2901094.9 1156152.6 3391234.3 1621003.3 1417324 2064183.4 1841556.4 1229553.4 1775499.3 2768501.8 1935720.9 6060678.9 1851547.6 4839071.7 0 0 1192278.2 1817825.8 654130.3 2117601.4 919285.7 2451470.1 1403060.7 1121526.4 716127.9 1361338.1 685769 2573323.4 2088213.8 777233.4 1190859.2 1311679 2417293.7 861504.9 1467034.1 1744937 2458362.6 746647.7 2536579.8 1240469.5 5100026 1336146.9 1380889.4 2688675.9 1736093 811578.9 2539952.4 1251184.5 2155085.1 1090095.3 2820158.4 1729819.6 1924939.3 986059.1 1570758.4 1413841.7 2681766.4 913292.5 1568379.7 2377646.4 1820038.2 2223222.7 4626887.5 2516250.1 1241246.4 1541684.9 1353959.3 1181937.9 1948172.2 1272938.8 1484731.5 1204972.6 517968.7 907281.1 1932897.2 536348.2 1844606.3 1519764.6 3721125.4 2204695.4 1290036.3 1948597.3 2138527.3 1757047.4 3204495.8 3497644.8 3067804.1 2852182.4 1277596 1442528.2 1211743.1 2079985 2318346.1 1267542.3 1038037.6 1567486.5 923280.6 1536733.4 889910.2 1357082.6 1469005.9 1355832.3 1199732.4 1562814.5 1135220.4 1622024.2 2286912.8 1274270.1 2911062.3 756346.6 92.5403_99.2 C12114;C20345 4-Hydroxy-3-nitrosobenzamide;Isopentenyl phosphate M+H+NH4;M+H+NH4 Multiple NA;NA 92.5403 99.2 4;4 92.9809_65.8 6529195 4622191.5 5199194 4931912.1 5025282.8 4577981.6 4617250.5 5506661 5059441.8 5590793.8 4934497.1 4770576.3 4216485 4288809.2 4547378.7 5054844.5 4898672.9 4604522.4 5376278.6 4726155.4 4658582.1 4469523.4 6449577.5 5605281.3 4919109.6 4536083 5004814.8 4748651.5 4912178.3 4649943.5 5382575 4978817.1 4643188.3 5278733.4 5388562.9 5008383.3 4425810.8 6001797.5 6346124 4603854.6 4634146.3 5199692.1 4808330.5 5087872.7 4844330.1 4838074.9 4629979.5 4713465.4 4307092.1 4067335.4 3789236.9 4944519.5 5485029.3 5686125.9 4751875.6 4705680.8 5709699.4 4724999.5 5463412.4 5536089.1 4721775.6 5054202.5 4982559.4 4697323.1 4752663.6 5935399.6 4567453.1 5122616.3 5002283.2 5440487.1 4582075.6 5385574.7 4114222.2 4344182 4258860.5 4603529.1 5146522.6 4768568.6 4082295.2 4697577.6 4750579.1 4686808.5 5480002.1 4518469.3 4595993.6 4384681.4 5106469.5 5461557 4540239.5 4873298.1 5304658.4 4488513.2 4452530.8 6761361.6 5252003.6 4426379.5 4655729.1 4261440.3 4379088.1 4609741.4 3961026.1 4460610.7 4053254.7 4962781.4 4804239.1 4386900.4 4553516.5 5207763.1 4935765.2 4721561.2 5429227.2 5151935.9 5504770.6 5259206.4 4389155.7 4747370.5 5120887.9 4941693.9 5954952.4 4439459.8 5723933.9 5276791.9 5040134.2 4330634.2 5189778.2 4559728.1 3976763.4 4656439.1 5111458.8 4762017.4 4512605.9 4835292.8 4854588.8 5154460.9 4498701.9 5134547.9 5294713.1 2689711.8 4963326.5 5507386.7 4918168.6 5369769.3 5171422.5 4559280.4 5705472.1 5225159.5 5130613 5102844.9 5148266 4823075.2 4739992.8 4407525.8 4350227.2 4902699.4 4161379.9 6018881 4411888.7 4900671.9 4202522.2 5104770.9 5065045.6 5002455.1 5221036.4 5010388.9 5335907 5450822.7 5458185.6 4743817.7 5125584.7 5401664.8 4294437.3 5302040.5 4963306.8 4678204.2 5334593.7 4685018.1 4583608.8 5108582.5 5030721.4 5042640.6 6231775.7 5559508.2 5074327.1 4377394.7 5189092 4673119.7 5067639.2 5357681 5756049.4 5130255.5 4490903.7 4918627.5 4729987.9 4875465.9 5210331.3 4825744 4429017.6 2866085.8 3967695.5 4469294.7 4196324.4 5205708.2 5341101.2 5308557.1 5143973 5087114.9 4497118.3 5373813.5 5328918.1 4799364.1 5109857.8 4957258 5059194.3 4901022.4 5173179.1 5380650.9 6055413.4 4897654.8 5736995.3 5068540.9 4741784.3 4859574 4849147.3 4384686 5089917.8 4425567.3 4570025.7 5372343.3 4835597.1 4595232.3 5545237.4 5042848.2 4936313.7 4658452.7 2479864.7 5978062.8 5123030.8 4982518 4483310.5 4592036.6 4787947.8 4390902.7 5021964.7 3893657.7 4777958.7 4473048.9 4622848.2 92.9809_65.8 - - - - - 92.9809 65.8 4 93.024_287.7 2158594 1672428.3 2788518.2 1934657 1398031.9 947101.2 1752071.3 2185719.4 1573707.6 1495486.8 1435721.8 1599482.9 2260541.5 1691796.1 2720233.6 2372567.8 1686324.9 1839065.1 2722733.4 2161752.5 1951981.7 2024705.8 1866358.1 2252401.9 1386485 3348982.4 3112529.8 1929972.8 2305766.4 1425940 1903195.9 2217828.8 1767764.2 1678794.7 2774710 2142367 2111598.6 2253874.1 2985433 2239640.1 1644150.2 1400795.1 2671739 1640634.9 1783610.4 1733165 2774435 1679215.7 1838473.1 2890601.8 3116201.1 2879776.5 2512489.1 2991230.8 2606146.4 2382867.3 1514350.6 2112348.2 2801312.8 1691552.5 2512479 1607893.9 2523443.7 2856948.8 1011780.6 1797587.6 1772673.2 2107411.3 1318525.8 1717296.6 866981.4 2127145.7 1487872.6 1608568 2121639.4 2976248.1 1241691.3 2295828.1 1503326.7 1255683.5 1516293.9 2411573.6 1962820.4 1541003.2 2094528.7 2765085.7 2276318.5 2330534 2188608.6 2482501.3 1768050.1 2311585.3 2122749.9 1666607.3 2145868.3 2215766.2 2437383.2 2739782.7 2145577.9 2769795.6 1387947 1736664 1658884.8 1140329.6 1561248.4 1135231.8 1489330.5 2531146.9 2178490.8 1723453.4 2281345.9 2235806.7 2422147 2214037.4 2202603.7 2115299.5 2418056.6 2371410.2 2553683.1 2447425.7 2605358.8 2447921.1 1437486.5 2679691.3 2371466.5 1248364.9 2467837.6 2665908 2301896.4 3044880.4 2515178.8 2928409.6 2611176.9 2205408.9 2455302.3 2797450 2444998.7 2857054.6 1765403.6 2674819.7 1518074.6 1961039.5 2489769.5 1908941.6 1800418.7 2113077.6 2701021.5 954617.9 2120657.5 1634146.4 2813481.6 2488369.7 2981035.7 1891923.9 2430796.1 2404060.5 1593633.5 1551712.7 1653106.8 2453799.1 2130405.6 2097548.6 1686077.7 2572194.1 2496926.7 3125624.6 2030380.9 2422966.8 1961462.1 1692555.2 2451546.1 1844187 1827852.5 2267956.1 3064751.2 1211415.6 2543875.4 2715778.5 1995360.6 2206541.3 1432901.1 1311009.9 1534053.8 1086361.2 1907134.8 2553454.2 1498403.5 2932923.1 732469.5 2314155.6 1648954.3 2408755.3 2173916.3 2314965 2374126.9 1738207.6 1738869.3 2551073.8 1824933.4 2560404.7 829087.8 2305030 1642258.6 1557929 2229334.8 1117461 2421511 2338906.2 2675733.3 2648287.3 2152519.3 1074522.1 1785727.3 1416613.8 1852514 2018364.2 2753020.1 2486032.6 1637530.7 2384807.1 2510409.1 2372257.5 1051657.2 2675277.7 1654018 2210028.8 2104155.6 1944309 2545505.5 1679296.4 2065830.4 2082382.7 1894115.8 2120348.5 2689596 2664192.3 2258795.2 1528400.1 2818340.8 2267555.2 2748737.4 2574262.9 1745465.6 1211050.3 1732666.5 2601492.3 1240460.8 93.024_287.7 - - - - - 93.024 287.7 4 93.0388_99.3 0 1776358.1 942497 1011073.3 0 2105756.9 0 0 1047213.6 1075264.5 0 1564837.5 731225.2 1971823.7 1052732.8 0 1145231.3 2161490.6 7441881.7 760482 756499.6 1548054.7 3256089.5 2185969.4 0 2793329.6 1529401.6 1868345.5 1167797 861597.3 1184811.6 1631678.6 4199331.9 0 1321073.4 805874 1061714.4 1164028.6 1193504.1 1008621.3 2186304.8 1134609.3 3111049.1 1338109.3 1030285.1 1489873.7 1082107.7 1182187.2 1245398.2 0 1999143.2 4801913.2 2371366.3 2981717.6 783089.6 663770.2 1016897.1 996465.1 991352.3 999577.4 1197431.1 1181231.2 1037951.3 1330882 1395558.3 1275989.7 824886.6 1424625.3 3657696.1 1001027.3 1118537.2 835966.4 900432.7 709217.8 3315985.6 3441082.3 1455144.1 1348985.3 2615065.4 6327596.4 952513.7 1257249.2 1347914.8 857670.5 826020.5 839041.7 1908703.7 783142 1044863.9 0 1146036.9 1142815.2 623956.3 0 0 1730825.8 1091391.5 1994302.8 2067143.7 2893491.7 3466404.6 2371637.4 1846496.6 1165315.1 861283.4 1132889.6 1318505.1 1409177.4 3532049.6 1111750.7 1606252.7 1107472 1179068 1423386.7 1046520 1444712.2 2854740.9 1658742.5 868073.8 949840.2 733685 1423118 1307304.1 1868484.6 888475.5 835761.7 1337957.4 654488.9 2059372.5 1310065.8 778249.9 2189168.6 1452545.2 1360525.5 509410.5 570260.7 997863.5 4195527.1 1490059.8 2071103.6 824330.5 1107220.6 1019459.2 1456757 777534.3 1055707.7 3042931 2915814.9 6854661.8 2290100.5 3580270.6 384252.9 0 574488.7 2470197 521846.8 6180407.2 0 659701.5 696534.4 758498.9 2013057.5 2981174.5 790049 944080.9 2594574 930917 802948.8 1229923.5 768194.3 1475274.8 972603.7 635614.9 3481306.1 2765936.8 0 1457609.8 1347474.1 1279290.4 1613733.5 1720151.1 1793089.8 715701.9 1286971.1 1460421.3 2322765.5 1617828.1 910001.5 1605389.7 811730.6 1751943 646141.9 1252124.8 1011120.1 988111.8 1097836.3 2250993 2261042.8 3262210.5 5083581.6 2701834.4 2280323.5 1268868.5 896345.3 1224343.4 2632479.5 2230682.4 978352.3 1138445.4 692719.5 1935113.7 1243703.3 274862.4 925965 2203073.5 1070951.7 1242937.2 1179674 1528967.5 1222850.5 464438.4 1022634.3 4479667.8 4709547.6 817032.5 1597286.4 1313700.7 1865833.9 1170389.3 1422147.6 1051989 1427020.7 942858 1556970.7 1800284.6 920865.6 1873303.6 1767524.3 1069885.4 1754845.6 532531.8 515373.8 2230580.2 1635760.1 1413216.2 1724870.3 1931679.9 93.0388_99.3 C01959;C17962;C18737 Taurocyamine;Demethylphosphinothricin;(2S)-2-Amino-4-(hydroxyphosphinyl)butanoic acid;Fuberidazole M+H+NH4;M+H+NH4;M+2H Multiple InChIKey=JKLRIMRKZBSSED-UHFFFAOYSA-N;NA;NA 93.0388 99.3 4;4;4 93.0447_89.9 5649319.9 9127336.2 5822633.4 6809958.5 5199777.1 6272188.7 7294626.3 8420737.7 7291605.3 6342240.4 7289109.8 5889809.5 4154510.7 5429626.7 7689303.5 4446568.1 4390188.3 6495797.4 5574961.4 6378227.9 5316445.4 5696313.8 6434594.7 5556866.2 9363495.6 7117224.7 5823295.9 5921362.2 9344344.2 8414968.3 5236986.8 7486621.9 3937293.7 5022460.7 8559749.5 5429013.1 3160795.8 6068058.3 9167363.6 5203716.4 4632421.1 5768986.6 7384803.3 5992029.2 5812796.3 7427232.9 6776408.6 7610256.8 5287655.7 7052414 11798139.9 9871706.6 10084805.8 7257859.1 4298003.1 6626013.4 5647556.5 5597404.4 6805006.9 6323741.3 7508027.7 6561181.7 8509176.8 5155765.3 9203177.9 7256051.5 9682597 4889372.3 7438058.1 7041201.7 4941492.2 5986455.7 6951713.8 6369685.8 7085181.1 6778017.8 5771395.7 9525252.4 6876462.8 8239087 5494477.9 11241668.3 8828682.5 6345035.9 5305125.9 8120783.2 4936432.6 5326394.7 6219823 3856813.1 7144213.5 3531518.3 5758508.6 6683893.2 8757338.2 6133729.4 7228156.7 4202761.8 4386271.9 7751087 8779560.7 4871711.1 5361799.9 6930650.3 5552148.6 4791191.5 7555396.1 5051879.2 7759753.4 9391268.2 7531711.1 6119357.6 8756571.5 7771465.5 7534971.4 5408342.8 6014369.7 4850488 4760286.8 5662533.6 5287329.5 8157402.1 5578557.1 5249511.7 6151494.5 7683173.6 9438065.6 5165576.5 5121276.1 6435834.8 6210524.9 5796237.8 6475060.5 6162410 5992678.7 6065239.9 6094361.4 7648728.6 5889288.3 7917008.8 8084981.2 6545092.4 6197544.2 4546286.3 6168282.6 8023078.7 8098600.2 8843411.8 14485841.5 8073227.4 11232176.6 2110923.5 6175347.1 5105449.9 5890526.3 4632955.7 4788021.1 3324979.2 3912273.4 6466897.3 6617893.2 7643126.7 4636005 5173738.9 6277880.4 7728911.4 5355905.7 7780812 7102706.6 6925911.2 5661365 6106925.8 5897156.1 8664145.3 2774884.5 5397932.2 6505124 9786872.1 6513465.3 8961331.2 8596472.7 5908996 7581034.9 6937123.2 7374870.7 6033172.8 6586110.7 5505143.7 7134144.6 7611306.1 6741175.4 5924407.8 6795652.4 7955580.2 7205978 7309592.9 7838568.2 4147100.7 9186306.1 8377263.3 5112487.6 5562989.2 7219155.3 5676549.6 8322858.8 9113106.7 8772333.6 11301797.2 9188959.9 5379738.3 6218306.6 7316882.8 7231913.4 8790829.7 9154321.9 7503321.1 8220139.8 6586040 5507492.1 7109574 6442589.6 9782373.4 5797170.9 5265357.9 6683259.3 8485205 6864571 5659820.1 4509614.8 7022816 6229374.6 6328060.4 4730710 3922324.6 8543204.6 5151189.1 4689849 7345415.6 5053336.9 7353736.2 6160455.4 6869718.8 5399484.7 3706553 3472771.6 5878035.1 4269369.2 93.0447_89.9 C00588;C04535;C05594;C06582;C10765;C11456;C11588;C19245;C20319 Choline phosphate;Phosphorylcholine;Phosphocholine;O-Phosphocholine;7-Methyl-2-hydroxy-6-oxoocta-24-dienoate;3-Methoxy-4-hydroxyphenylethyleneglycol;2-Hydroxy-6-oxo-7-methylocta-24-dienoate;Antiarol;345-Trimethoxyphenol;cis-3-(1-Carboxy-ethyl)-35-cyclo-hexadiene-12-diol;cis-3-(Carboxy-ethyl)-35-cyclo-hexadiene-12-diol;cis-3-(2-Carboxy-ethyl)-35-cyclo-hexadiene-12-diol;3-(cis-56-Dihydroxycyclohexa-13-dien-1-yl)propanoate;Glu-P-2;2-Aminodipyrido12-a:32-dimidazole;Hydronitroxide radical M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H Multiple InChIKey=YHHSONZFOIEMCP-UHFFFAOYSA-O;NA;InChIKey=FBWPWWWZWKPJFL-UHFFFAOYSA-N;NA;NA;NA;NA;InChIKey=BUXVIXBGMQXWGT-UHFFFAOYSA-N;NA 93.0447 89.9 1;4;4;4;4;4;4;4;4 93.0547_18.8 181081.5 0 0 0 0 47132 47091.5 0 116741.2 55322.6 0 60545.4 56629.1 0 520960 50727.7 54524.6 53988.5 41320.6 48812.3 1219231.9 95060.3 73646.5 490463.5 0 0 0 0 77199.7 62306.2 107699.8 0 68852.5 0 85988 82580.3 96029.2 595444.8 87065.8 590180.8 211160.6 75655.5 99407 112644.3 88870.6 50125.7 103821.2 90681.2 0 0 0 0 0 0 0 74318.3 117725 136127.3 142033.3 0 224206.7 100696.3 93487.1 174355.4 0 414133.3 0 209219.4 78509.9 130019 126911.2 312412.7 90411.4 53062.3 348024.3 0 0 0 94428.7 64495.2 179480.7 58519.1 213083.3 180020.4 181268.5 188814.1 128497.2 152725.4 0 0 94343 129525.5 68463.7 0 0 85281.2 69102.4 209190.4 0 0 0 0 0 0 214229.2 0 123411.5 0 121884.5 68797.2 0 97855.9 127820.3 0 187451.9 80451 975071 95106.2 156417.5 0 195341.5 117785.7 0 166244.2 108309.2 185170 215943.2 0 156980.3 15602.5 150374.9 183566.3 148395.4 176651.8 65446.6 70886.1 211700.8 55776.2 193336 79838.4 121789.8 126269.2 57801.4 142767.3 190673.1 28591.5 0 0 0 122252.8 0 124524 0 89813 45428.4 83159 43700.3 58844.9 224323.6 51573.8 62687.1 110153.1 9104.6 121407.2 68819.5 132831.4 134645.9 79701.6 139212.4 108676.1 42602.1 100110.6 0 1272441.9 40357.3 502838 74322 212202 77626 761149.6 102901 91998.9 268302.2 249078.5 0 42857.1 94070 66262.2 125263.1 104300.7 111873.6 99912.7 142890.9 68015.3 237518.5 80772.9 125933.2 0 124997.3 120537.1 1712843.5 0 133401.4 125461.5 92751 93977.8 173826.4 98649.2 67880.9 140910.2 155748.6 0 135305.9 132901.8 187043.2 86805 114583.9 148923.4 105677.1 148699.1 109473.9 85883 166368.9 0 171665.7 121603.7 134902 171409.9 148038.3 135807.9 101373 125516.9 104529 107707.4 89404.9 88733.8 141678.4 104216.2 117327.5 141873.2 117042.6 152005.3 0 175185.8 163929.7 0 123764.7 93.0547_18.8 C00116 Glycerol;Glycerin;123-Trihydroxypropane;123-Propanetriol M+H Unique InChIKey=PEDCQBHIVMGVHV-UHFFFAOYSA-N 93.0547 18.8 3 93.0699_225 1095870.2 772405.2 1075961.1 1063964.2 629723.9 651477.1 936708.5 1150914.8 743118.8 616801.3 641451.5 470741.7 1219664.2 640072.6 660209 690849.8 711177 1066404 1072339.7 790504.2 967001.4 332809.2 993949.2 960150.1 789751.7 634970.1 642090 1022160.8 880879.6 1028346.6 829049.1 1674547.7 1192011.4 840624.7 947727.1 845408.5 1152118.6 437489.4 724794 1343657 1029131.6 1714414.1 998987.4 853414.6 972978.5 975530.8 977456.4 869427.2 1007355 249889.9 1027262.6 1267300.9 847588.3 799059.2 830949.1 994918.8 1131744.3 705358 934269.5 1066380.5 591977.2 1525254 771834.2 900585.7 699893 637518.7 1287596.3 731901.1 920418.7 1060554.4 1130774.2 629017.9 973620.7 604051.8 941263.3 1406449.8 1007124.7 1027693.4 960296.5 417536.2 689614.2 459074.1 812940.8 628501 882018.6 876961.5 422864.7 1148287.5 977780.4 766910.6 545417.1 984901.1 1242208.3 1056399.8 1567845.8 525723.1 495954.7 1085410 671123.5 1160013.9 1694501.9 571894.9 1042893.7 793510.2 554925 835874 1313771.9 1049291.8 1043667.7 938510.6 1230594 479141.8 735074.2 873062.5 552561.7 1098354.5 727497.9 887573.9 475580.5 994081.6 1095015.5 686976.8 946766.9 1034039.1 862183.8 648500.1 949757.8 334736.6 857449.7 860963.3 524614.6 687445.7 844087.6 818208.8 313684.7 528486.1 1086455.5 1187204.3 675419.1 661673.1 914893 878041 1260300.9 1032447.3 681316.2 829855 1195714 1075911.1 1337892.4 693953.9 1364895 653087 1284132.9 1142517.4 851214.4 511606.4 1034503 580168.2 650303.2 949274.6 410767.2 811166.9 704047.8 640482.8 655699 944352.8 618738 642984.1 897608.7 779046.9 627619.8 752116.7 904857.2 607678.8 824093 1033332.8 729948 573852.6 1108004 982474.1 1480445.7 899879.6 990629.1 676196.2 1056605 1006837.5 1014623.8 1182026.8 1340694.1 702727.8 646484.9 1300028.3 876732.6 724119.2 1326100.6 723288.9 1096860 1729295.5 433218.7 655656.9 1346127.8 1072539 720756.2 691373.2 770294 534831.2 1078300.1 710406.3 824943.8 537677.2 682409.6 1287903.7 777089.6 1306184.7 1044543.2 972173.2 923708.1 913700 1824385.5 1391224.2 1172894.2 919416.5 528630.2 796589.5 1107380.9 1271590.7 1051300.3 592116.2 943426.5 1039128.9 699760.1 653767.8 599917.6 387785.4 739230.2 975326.4 407499.7 918965.7 752459.3 945195.8 915465.1 650945.3 1106840.6 726776.9 1149457.6 805185.2 1240997.9 93.0699_225 C01455 Toluene;Methylbenzene;Toluol M+H Multiple InChIKey=YXFVVABEGXRONW-UHFFFAOYSA-N 93.0699 225 3 93.0699_23.7 732055.9 715709 1573752.7 1854478.9 2276940.6 3019917.5 2077545.5 2135546.2 2776585.2 4136894.2 7681736 2562675.9 920120.4 911485.2 1876661.6 1624746.4 967840 2986204.4 4976161 1835380.8 2548962.9 2081295.2 1086053.1 4127364.5 2601813.9 1774053.6 1575454 3571840.7 1831867.6 8050475.2 2135071.1 3106334.1 5514810.9 2265749.7 1563068.2 4225768.2 4416850.6 2617398.3 1966993.1 1897312.4 2606791 2501570.4 2753642.4 1892115.7 4039562.6 2782630.8 2873954.7 2452716.7 609856.5 613415.3 1605042.7 607315.9 2846016.1 181369.3 3032625.6 2907851.7 3222311.2 3307318.7 1291620.2 3642587.7 1821998.6 5634546.3 2060623.8 2603376.2 1708300.6 4420881.3 1567521.9 2255873.1 2038572 3058788.6 6443564.2 1579982.5 1227979.9 936842.7 914317.4 2327604.6 532910.4 2802350.3 2956369.8 1910335 3390361.6 1823361.1 2019338.6 1524786.2 1649462.1 4258443 3628663.2 2221894.5 2453403.6 2532408.1 886896.3 6365734.7 1061801.6 969979.8 1005892.8 3996388.7 3104649 2350357 3224541.9 1916964.3 712161.5 2398355 2511590.8 2958959.1 4184871.6 2642452.2 1562936.6 1622258 2961467.4 1050619.3 1070335.6 3253851.1 2307011.7 2012741.1 5934062.9 715359.1 6171762.4 4732017 1610896.3 3800874.4 2692728.5 5715753.7 1688046.9 257995.4 2293562.8 3137192.1 1269469 1536848.3 3675218.3 1499595.6 1337484.6 3842696.4 4230196 3363534.6 2412180.4 2547398.3 1007098.5 358124.6 7156463.7 3222764.9 2798837.1 2109415.9 1028447 792520.2 3737421.5 2720238.3 3811360.3 3788672.2 1778817.3 636922.4 1771929.2 899787.5 2566831.8 2826047 3092047.4 2050193.6 7219289.6 2656859.1 2981624.5 1762893.8 1488223.4 2464730.5 3940630.1 2923733.3 6045213.2 998932.5 2785113.2 2554193.7 5956565.9 6335688.4 2110093.1 1961593.9 1577486.2 1103316.5 401843.4 3934642.1 5156800.2 1631144.2 1849562.6 3476723.1 4780671.7 1536203.5 2318554.1 746755.9 1113418 2491491.4 2036156.3 2421557.2 735895.2 2572672.5 1497036.3 2185923.8 3386060.1 2650477.1 3537820.2 1746203.7 797253.9 969090.3 3262604.1 1734894.3 138357.2 217033.7 1844578.5 4392468.2 2037651.1 2187372.3 2320616.3 1284969 1954269 4987220.3 2538174.5 4441602.3 2481480.6 2314909.3 3126860.7 1715889 3648067.7 2289370.8 2092626.1 2143073.2 3191119.2 1511956.1 4096487.6 307306.7 4501950.4 3066092.3 6921691.6 1632985.4 1464359.3 1832574.5 3333228.4 3269413.3 1249666.2 3712003.1 754394.4 1676960.3 3133746.1 2489929.5 6527742.4 2235898.9 1689618.4 2419366.9 1310453.7 5056552.8 458228.6 1077630.5 2011895.1 93.0699_23.7 C01455 Toluene;Methylbenzene;Toluol M+H Multiple InChIKey=YXFVVABEGXRONW-UHFFFAOYSA-N 93.0699 23.7 3 93.5039_289.8 3079636.4 2190166.4 1490129 1140522.5 1997506.6 2631337.1 3261396.5 4862871.7 4298356.9 3717877.2 3886147.4 5673956.8 5533258.5 4145287.8 3557228.1 5525305.7 5092140.8 4608159.7 4644256.4 5277627.1 4541568.8 4743547.6 5055530.4 5428849.6 6190034.3 2524729.8 1856529.8 3227441.1 3492597.2 5208306.8 5371084.9 4404727.4 3446511.5 4292172.6 3185813 6052529.7 6093527.2 6595615.1 5187016.9 4819276.7 5503262.6 3994366.8 4446550.5 5184325.1 5348700.1 4880441.5 5624375.9 6121588.3 1063756.7 1726871.5 1697433.5 1880371.4 0 0 2916182.9 2470953.2 4456337.4 5804761.3 4041103.1 4561379.4 4731633.3 3468170.5 5153830.3 5255906.9 3906239.4 4250927.9 5048817.1 5493426.4 5770183.9 5582006.7 6299917 6611212 5127655.7 5228495.5 1611939.6 1229530.7 1661638 2319700.7 2246959.5 3952437.7 5571070.7 4100113.5 2985939.3 3450529.5 3659962.4 4948480.1 3943344.7 4452614.8 5268007.7 3781793.7 4495597.8 4918361.6 6108894 4192455.2 4332208.9 5425212.1 4113902.5 1534418.4 1994385.8 1560815 1273151.3 1427557.6 1180447.4 2562986.4 2011744.8 3315808.6 2701689.4 3654731.7 4120395.7 4690645.4 4558227.1 4124657.8 4721683.8 3721914.7 5285484.7 5346614.1 4977861.8 5332052.2 3340050.7 3935164.6 4741733 5547710.3 3267330.7 1408158.1 2447143.5 5703467.1 4652793.4 3045039.9 4763854.7 4180608.9 5610780.2 5638468.4 5693330.2 4585005.5 4734186 5803019.7 5549018.2 6373036.7 4457935.3 5793760.6 4626836.8 5652778.3 5755401.2 4702560.7 6123591.1 4418120.4 3444595 2571143.4 921374.8 1301199.8 1232742.1 900878 2075224.9 4441527.2 3394057.2 3454267.7 3948173.8 5240334.9 5257241.3 4189115.2 5203482.1 4412210.8 4951415.9 4663040.7 5518077.3 4193589.5 5640647 5640593 5876932.7 3755190.5 3882967.1 5614122.7 5785268.4 1781901.3 1383611.5 3977654.7 5157781.1 5788951.1 4938673.3 5309444.9 5551838.1 5686876.9 5390453.9 5426023.1 4856550 2237169.1 5443855.9 5853947.3 5408703.9 5644537.6 5413662.8 5577770 5841045.6 5034718.9 5567109.9 5462456.6 2456102.3 2352956.6 2138479.6 2028008.4 1986243.3 1900854.3 2604254.7 2309288.5 6265428.8 6048418.1 5543435.2 5419517.8 4083810.3 3995572.2 5469239.6 5561366 5721831 5603476.4 4634299 4402257.9 5296391.1 5443445.6 5116598.2 5622295.5 5494580.3 3739094.2 1487983.9 1795691.7 2482591.3 3596489.4 4186562.6 5291167.1 5479161.7 3579466.7 4694300.4 4819003.8 5763703.4 5530736.7 3749796.1 5060694.8 5253580.9 5241929.9 4171132.6 5305946.8 5520608.1 5125768 5551529.5 932169.8 2236580 1813802.1 2450545.5 93.5039_289.8 - - - - - 93.5039 289.8 4 93.5412_99.5 1968954.6 4036486.3 3635102 2984545.6 1035143.1 1273233.1 1422923.9 1383360.7 1082161.2 971432.5 1072714.1 1596367.8 1013143.1 1281098.5 1444691 902586.8 1109764.5 1275932.2 1594407.2 604016.3 1391309.1 1239275.6 956483 1439784.1 1204282.7 3225792.8 3281993.8 1782122.2 1163291 896170.1 1270279.1 1098435.6 1651744.9 2101748.7 1631542.2 1443197.2 1163914.7 1311605.5 1291777.3 1149490 1003530.8 1318774.6 1150269.4 1260165.4 779845.3 1595625 2920216.4 1207182.1 2197445.3 2102738.8 4353804.6 4162210.3 4307181.9 4058737.6 1607088.2 1560939.5 1511233.9 1269176.7 1268447.1 1092017.3 1242301.1 1746218.2 1300800.5 1205067.8 1503293 1583319.2 1093760.3 1166290.3 1319949.8 1270100.4 1845900.9 950387.4 1236742.4 1165730.8 3883504.7 3671386.2 1143753 1591606.3 1213531.6 1225321.4 1231057.8 1701597.3 2230130.5 1395143 1101844.6 1062458.8 1161352.1 1022985.6 1179417.5 1119379 1402790.5 1073505.4 1161807.1 1651690.2 1637969.6 1224205 1113955.8 2331266.7 2297225.7 3259822.7 3740267 2804511.1 2547813.7 1383648.7 1276780.3 1255129.4 1072316.5 955558.9 1086002.7 1441760.4 1423447.3 1199978.6 1210033.5 1582066.4 1509854.8 1447707.4 2468791.2 1676934.7 1190379.4 1314360.2 1524430.1 1302508 1484809.4 2542656.3 1315563.1 1096213.1 1356285.3 1186669.6 1002221 1231729.8 865312.9 1303473.6 1580868.4 1680690.1 1336995.7 1126242.6 1136523.4 1477049.1 955663.1 1215952.6 1345857 1524383.1 1394367.1 985010.9 1288914 1540286.4 3290266 3537556.9 5673495 3412886.7 3610295.7 705969.1 925331.4 889278.3 721353.1 771249.6 1122908 1427925.6 1049923.1 1004165.7 1313627.5 1090428 1408299.2 954893 1144490.5 2308662.5 516874.3 1368472.2 1225223.1 1199930 1654968.1 1278095.3 2337783.3 3824168.2 1103703.2 1341341.3 1843285.2 1463954.9 1209522.8 1814072 1671465.4 1629840.2 1199828 1422676.3 2214779.4 1504690.8 1404859.5 1126857.2 1418676.5 886432.4 1475931.5 2056499.8 1858611.3 1337355.6 1242520 1453899.9 2971467 2023479.1 4459019.9 4821646.3 3409045.7 2728856.6 1230008 1261547.3 1700295.9 1599515.6 1343672.4 1337203.1 1611301.6 910378.8 1184778.5 1294830.9 877754.1 1042080.3 1265996 1537905.4 1534510.8 1661927.8 897897.5 1034548.5 2186044.9 969829.8 3934106.5 4031877.6 1590170.7 1324051.7 1875755.6 1165859.4 1162801.8 1587230 1176284.8 1541612.3 896383.2 1472170.2 968216 956209.1 1205597.3 2139105.1 1371595.4 1176679.3 1084009.6 1133459.8 1112568.9 1783478.5 1647107 2241858.7 1522114.5 93.5412_99.5 C00544;C01161;C01839;C03198;C03235;C05343;C05577;C06207;C06672;C07087;C10331;C11527;C14109;C16215 Homogentisate;Homogentisic acid;25-Dihydroxyphenylacetic acid;25-Dihydroxyphenylacetate;34-Dihydroxyphenylacetate;34-Dihydroxyphenylacetic acid;Homoprotocatechuate;Orsellinate;o-Orsellinic acid;24-Dihydroxy-6-methylbenzoic acid;24-Dihydroxy-6-methylbenzoate;46-Dihydroxy-o-toluic acid;(S)-4-Hydroxymandelate;(S)-2-Hydroxy-2-(4-hydroxyphenyl)acetate;L-4-Hydroxymandelate;L-p-Hydroxymandelate;4-Hydroxypheoxyacetate;(R)-4-Hydroxymandelate;34-Dihydroxymandelaldehyde;34-Dihydroxyphenylglycolaldehyde;26-Dihydroxyphenylacetate;Vanillate;Vanillic acid;4-Hydroxy-3-methoxybenzoate;4-Hydroxy-3-methoxybenzoic acid;2-Hydroxy-6-oxoocta-247-trienoate;26-Dimethoxybenzoquinone;26-Dimetoxy-p-benzoquinone;4-Hydroxymandelate;4-Hydroxymandelic acid;4-Hydroxymethylsalicylate;2-Hydroxy-4-hydroxymethylbenzoic acid;12-Dihydrophthalic acid;Cyclohexa-35-diene-12-dicarboxylate M+H+NH4;M+H+NH4;M+H+NH4;M+H+NH4;M+H+NH4;M+H+NH4;M+H+NH4;M+H+NH4;M+H+NH4;M+H+NH4;M+H+NH4;M+H+NH4;M+H+NH4;M+H+NH4 Multiple InChIKey=IGMNYECMUMZDDF-UHFFFAOYSA-N;InChIKey=CFFZDZCDUFSOFZ-UHFFFAOYSA-N;InChIKey=MTZQAGJQAFMTAQ-UHFFFAOYSA-N;NA;NA;NA;InChIKey=YUGMCLJIWGEKCK-UHFFFAOYSA-N;NA;InChIKey=WKOLLVMJNQIZCI-UHFFFAOYSA-N;NA;InChIKey=OLBNOBQOQZRLMP-UHFFFAOYSA-N;InChIKey=YHXHKYRQLYQUIH-UHFFFAOYSA-N;NA;NA 93.5412 99.5 4;4;4;4;4;4;4;4;4;4;4;4;4;4 93.6959_26.4 3909716.8 10679520 9313272.5 4066881.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8096489.2 9124852.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10220818.9 9998753.3 13761367.2 8025077.2 6289393.4 8824988.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7504337.3 6936651.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6137555.9 21213303.4 8246309.5 4664657.7 12048259.4 22843456.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4021604.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10277789.7 0 6836923.8 7736108.1 9024529.9 3530166.9 0 0 0 2163243.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7175474.8 10052208.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10379718.5 16489794 9245681.7 7541819.2 17169565.5 10552018.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15604767.5 0 0 0 0 0 0 4153547.1 0 979900.3 0 0 0 0 0 0 0 0 0 0 0 15571589.5 0 7186084.1 5389602.4 93.6959_26.4 - - - - - 93.6959 26.4 4 93.9841_113.7 0 454637.4 0 0 0 3289869.9 309333.1 318691.1 0 0 1024352.4 0 272358.3 0 298576.4 1188946.3 432748.2 469069.3 375151.5 297051.2 0 0 875667.9 0 269943.4 466506.6 573616.9 309766.8 0 1081448.4 303926.6 1947228.7 521485.8 0 2492293.8 259023.5 0 0 568467.4 0 265118.4 0 0 617017.2 414709.2 0 0 0 518258.5 616450.7 469808.3 946369.7 0 0 313298 415340.9 268326.6 369832.4 395360.3 399889.8 0 0 442212.4 0 0 0 0 273057.1 284856.8 1242362.8 1178196.1 3486915.4 0 0 666156.3 0 0 0 240731.9 468154 0 0 0 267459.1 0 327535.2 275670.8 0 930149.5 0 0 1375505.8 0 0 0 0 0 0 0 0 460636.3 0 0 697987.8 0 0 143214.7 364630.5 759896.1 1400750 339535.8 643384.5 572202.5 922094.9 0 281988.9 643137.8 1175420.4 0 948003.1 751178.6 1213625.7 1297611.2 0 240896.9 196116.4 0 2473314.5 438131.1 444622.5 594339.9 0 225553 355796.1 150060.5 0 0 653928.5 3507939.6 0 257392.8 445903.6 0 240540.7 506217.9 0 0 0 0 204048.9 392256.1 0 0 260038.8 1298776.3 0 380811.2 2553216.6 453578.3 427963 177926.5 1462463.6 235206.9 536836.1 0 0 197928.5 1848567.3 604647.2 68506.8 1893926.6 1597683.1 2023530.3 0 0 0 0 0 94001.8 0 310677.3 449066.2 330183.2 771822.8 1412451.4 0 210121.9 363338.6 0 379879.7 0 201208.5 0 0 0 0 0 0 0 666635.5 0 0 0 1970977.4 0 0 0 0 0 395450.2 0 0 0 0 1233257.8 0 0 0 0 1068133.2 0 0 0 0 0 0 0 0 0 0 0 280326.7 0 0 142258.7 131456.7 0 311285.8 0 213312.6 0 1973294 0 0 0 0 0 93.9841_113.7 - - - - - 93.9841 113.7 4 94.0283_110.1 15078313.3 34608842.4 27851810.9 26161477 10779184.9 7138848.9 8211255.5 6522796.4 8396728.3 7079899.9 7292736.5 6998776.7 5401064.9 5983674.4 8115673.1 5375121.2 6964916.4 8201484.6 7183418.9 6858273.9 7776129.6 7492419.9 5418294.7 7294754.4 6157121.1 25822643.9 24903904.5 4971173.5 7567909.3 4981819.4 5901711.4 4739023.8 6792506.7 6847247 8072701.6 5703348.9 7345430.8 6156817.9 6626153.3 5182380.8 7062643.5 5930034.6 7254093.3 7208007.5 9320037.9 11129801.7 11833770.1 7642333.5 15193940.7 14653182.3 31043825.5 33357650.4 33870892.6 34751865.9 6688739.4 6749242.8 7803793.9 8665468 6424791 6635633 8334664.9 7016801.9 7932012 7082724.7 9316895.6 7875416.4 6877368.5 6278222.5 6794585.3 8122847.3 5544412.7 6329913.3 7131156.9 6928095 24840772.6 26401998.6 7095077 8410082.6 7194457.8 7210361 6811744.1 9916374.8 9041611.1 7871012.2 6487190.5 7088807.9 7821579.4 6721855.4 6620046.7 5501283.5 6845972.3 6054311 4956922.9 5991023.5 7660126 8063544 7059471.1 16392965 17472415.4 25250175.8 29284997.8 19445423 20298222.1 7266115.2 6594898.1 6814674.7 7163582.5 7284931.1 7927666.3 9257414 9656887.2 10108070.4 9350489.6 8647414.4 9392053.4 7867727.4 7453527.2 7149477.2 7100371.7 6699114.3 7595401.8 7446763.2 7177004.6 17466690.6 7966280.4 6766100.5 8150326.7 7530592 6905705.5 7390846 5359740.4 6801178.5 7247643.6 8104372 4876630.2 5867725.2 6634868.3 7932930.2 6402884.6 9054639.7 8045175.6 7451566.6 8706954.9 6457989.2 8749830.2 9762443.7 27324570 27350641.8 46299317.1 26354961.8 30737047.3 4059746.3 4423784.8 4585933.5 5362386.7 4065320.9 4465357.5 6924004.1 5111497.3 6264612.6 5843434.7 8080840.7 5388749.3 5581200 5831311.8 11942084.4 6219421 7445522.2 9240074 8994801.3 8311661.6 10338176.5 6938875.6 34407164.1 7081694.5 7275660.8 9956670.2 9637324.4 9039400.1 10220025.8 9670102.3 8488510.4 6542554.3 8913665.4 7869187.6 8261134.8 8688548.8 6945037.1 11895835.8 7204273.4 9341494.9 8790050.8 8963200 8804366.9 9122480.5 9170388.8 23235366 11761267.4 33542234.6 34539047 22995876.2 26414068 9162035.2 7716603.3 11433943.1 12499031.2 8305692.4 8690731.9 9787292.5 6867057 8661288.7 9018364.8 2724650.2 9007862.6 9002049.5 9210689.2 9304588.4 11449472.9 7384971.2 9297992.3 10179993.7 9517722.7 32113154 33167249.2 8432423.4 8619656.5 8061084.1 7431261.8 5768558.3 6786555.5 6417553.9 4828050.4 6411698.6 5954028.2 4633806.2 4129355.6 7049750.1 8397756.1 4828097.8 4783142.8 4335509.6 3653632.1 6039968.8 10544051.3 10173004.7 14665441.8 4996633.8 94.0283_110.1 C01705;C05672;C06560;C11638;C12021;C18565 Glyphosate;Roundup (TN);2-Amino-3-phosphonopropanoate;Phosphonoalanine;Deisopropyldeethylatrazine;3-Amino-2-oxopropyl phosphate;1-Amino-3-(phosphohydroxy)propan-2-one;Alanylphosphate;D-Alanyl-phosphate;Glyphosate-monoammonium M+H+NH4;M+H+NH4;M+ACN+2H;M+H+NH4;M+H+NH4;M+2H Multiple NA;InChIKey=LBTABPSJONFLPO-UHFFFAOYSA-N;NA;NA;NA;NA 94.0283 110.1 4;4;4;4;4;4 94.0393_99 8789240.4 31736967.7 16908412.4 15270078.1 8196309.7 2971905.9 5103210.9 6562040 6664336.8 4475487.1 2056100.6 4570589.4 4933207 5010450 3357334.7 4779877.7 5796043.9 5322562 3512267.7 5468605.9 6047933.9 5454206.9 6049329 6855158.6 3375518.8 20416694 22875208.5 4518428.3 6582013.3 3854424.4 4301779 5260360.8 6677889.7 5854127 7830792.8 6742143.5 6949113.1 5701111.8 5706757 5052946 6918767.5 6717274.3 6637404.8 6464680.7 8798175.1 9527349 6905071 4418753.9 14419629.3 12666782.8 23024369.5 24016425 25056740.9 26417034.7 4991917.6 4944125.6 6017758.7 6283534.9 5159720.2 5151060.1 6008713.6 5162849 6459336.9 5713577.4 8195562 5525480.3 4971239.5 4302369.3 5586969.1 5870490 4670257.8 4659038 5502133.2 5831082.6 23719794.7 23464047.8 6158838.7 8067531.7 6647670.5 6317817.2 5849083.6 7842165.7 8487054.2 6657557.3 5894510.7 4938487.1 5612930.6 6050604.2 5625840.5 4262899.4 5809061.1 5068342.3 4177164.5 4698215.3 6179530.8 6308625.2 5465250.5 13463487.3 12781618.8 20429254.4 22228463.4 19134804.9 15486903.2 5769770.8 5149099.3 5794550.4 5789150.5 5226887.9 6371323.8 7378257.8 6777887.2 7598683.2 6967656.7 5355115.3 8468825.9 5744685 6258994.2 5227896.8 5924780.6 4156196.2 6842742.1 6497510.1 5897607.7 12408425.3 6393138.1 5186446 5373019.2 5415186.8 5418326 6029435 4334170.7 3512615.3 6649952.5 3640721.5 4227502.9 5073907.3 6678113.9 5198454.1 5037359.2 7042194.3 8029344 4914499 6897444.7 4549123.1 6309972.8 10497750.3 16716077.9 17824782.5 37831963 20649537.8 27232434.4 3584636.9 4411323.4 3920557.6 2818130.7 252768.3 4388668.5 6679995.4 4491773.1 4213436.5 5056178.8 4626857 4272988.2 4971446.3 5134491.5 7140221.1 4710563.8 4569246.1 6525128.4 5995722.7 7047933.3 9528257.7 5181478.1 29787840.2 5732586.1 5470059.1 7188872.1 6992203.8 7857154.2 7999313.7 8745316.1 8880817.5 5349656.5 7563076.7 7395084.2 6852957.5 7115375.5 5995998.2 9147618.4 6369721 7519564.1 7117935.6 6957564.7 5860712.9 6617587 6985015.9 15714471 9516735.7 23958098.1 22629213.4 17279468.1 11475527.3 5180013.8 5121325.5 8787777 8969757.5 6288010.1 8102981.6 9541494.3 2858469.8 7916186.6 4776333.7 2664602 5485582.7 7345108.4 7112292.6 8184660.3 6172005.2 5350769.1 7566625.9 7203471.1 6793473 29715036.9 28879760.5 8316197.9 6823359.2 5293989.9 4863607.8 2911969.8 6580315.3 5430279 3020873.7 7454776 5487021 3798523.4 3916972.3 6761972.7 6919022.3 4104516.9 4367295 4018776.1 4147915.9 5035576.4 11595112.2 10290197.9 14424067.4 4994265.8 94.0393_99 C00168;C00383;C00940;C01146;C03340;C05572;C11465;C12477;C17385;C17386;C18315 Hydroxypyruvate;Hydroxypyruvic acid;3-Hydroxypyruvate;3-Hydroxypyruvic acid;Malonate;Malonic acid;Propanedioic acid;2-Oxoglutaramate;2-Oxoglutaramic acid;alpha-Ketoglutaramate;2-Ketoglutaramate;2-Hydroxy-3-oxopropanoate;Tartronate semialdehyde;L-23-Dihydrodipicolinate;Dihydrodipicolinic acid;Dihydrodipicolinate;23-Dihydrodipicolinate;(S)-23-Dihydropyridine-26-dicarboxylate;4-Oxoglutaramate;4-Ketoglutaramate;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+2ACN+2H;M+2ACN+2H;M+ACN+2H;M+2ACN+2H;M+H+NH4;M+ACN+2H;M+H+NH4;M+H+NH4;M+H+NH4;M+H+NH4;M+H+NH4 Multiple InChIKey=HHDDCCUIIUWNGJ-UHFFFAOYSA-N;InChIKey=OFOBLEOULBTSOW-UHFFFAOYSA-N;InChIKey=COJBGNAUUSNXHX-UHFFFAOYSA-N;InChIKey=QWBAFPFNGRFSFB-UHFFFAOYSA-N;InChIKey=UWOCFOFVIBZJGH-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA 94.0393 99 4;4;4;4;4;4;4;4;4;4;4 94.0395_186.7 2249161.4 1721153.9 1551939.9 1618474 851315.1 1240625 0 1243269 485896.1 1560727.7 456283.1 901518.2 753400 449940.3 1286823.4 513576.6 1274813.2 1018019 274894 0 1532895.9 1031533.1 640803.7 724683.1 1231523.8 2320895.3 2817037.9 629735.6 1776653.1 404146.6 902070 1025647.2 1438424.3 1631350.9 1238263 880913.9 1122156.2 560971.5 1380470.1 970921.1 1099725.7 859775.2 1432151 1448560.6 1041252.5 1620949.9 1779407.6 1681922.3 3339084.5 2654165.5 4964934.2 2560558.3 4343745.3 3062337.5 1077145.8 925009.6 783938 1081262 786028.1 1050914.8 743320.5 920427.6 1190680 679491.7 1130355.6 1052892.2 1008440.9 755068.2 1029048.9 1000621.8 778627.5 800982.7 883941.7 939236.2 2819846.3 4554817.4 952578.9 840493.4 1017959.3 838054.5 1201331.6 1499047.8 1466074.6 1293525 895961.9 988225.2 1168377.4 1186338.6 759627.6 944484.1 1372914.7 1311214.6 702358.4 1203001.8 1292639.8 1377007.5 1024802.6 3158984.1 2888789.4 3511237.9 4309113.7 4206774.6 3260086.7 939857.3 927247.6 1072564.3 1409786 530090.2 1291558.2 1862457.9 1939013.4 2198924.5 1338478.7 1100104.3 1256271.3 1482407.5 512734.1 1093594.1 1124665.9 678514.5 1544968.4 1373610.8 0 2104831.3 1064376.1 1561066.3 1446865.5 1003920.7 1468043.1 546076.2 362341.4 876253.8 781861.6 1033005.9 770024.7 0 754856.4 0 989390.9 1059879.5 609327.5 821733.5 1200445.9 619080.8 847350.2 1206511.5 2699648.2 2474359.8 3610514 2223208.1 1297566 0 292196.8 0 202502.2 182878.1 323578.2 1019241.2 377096.9 328230.5 1080582.7 1225833.3 1035470.9 927301.1 723156.2 1732299.5 1282676.5 595334.3 1861970 1214508.3 1045274.6 2078211.2 759350.2 3054264.1 825437.9 1785185.8 1714030.3 1476337 2184197.8 1342624.7 1553244.9 1787299 1876787.1 1381275 1167678.3 1156238.3 2083190.8 588968.1 2572832 1550770.9 1395899.5 1611536.9 1396233.5 2195571 754106.5 1441303.9 3927293.1 2202992.3 3801762.8 4732611.2 2405328.9 2783535.9 1187713.7 1344038 1521718.1 1064268.4 1588077.3 1767198 1501575.8 1022260.6 1591805 1853475.8 423046.6 581740.4 0 1378810.1 1995416.8 1151458.9 1308285.4 1938565.1 1405832.4 1463403 1747089.2 3635247.8 813156.9 1108570 766501 1172369.7 502648.9 2057992.4 1623401.9 395249.2 1319982.2 833000.7 989546.2 595435.9 521797.9 1548396.2 468194.1 450785.9 271765.7 272099.3 696530.1 2799222.8 1897931.5 2250745.8 917910.5 94.0395_186.7 C00168;C00383;C00940;C01146;C03340;C05572;C11465;C12477;C17385;C17386;C18315 Hydroxypyruvate;Hydroxypyruvic acid;3-Hydroxypyruvate;3-Hydroxypyruvic acid;Malonate;Malonic acid;Propanedioic acid;2-Oxoglutaramate;2-Oxoglutaramic acid;alpha-Ketoglutaramate;2-Ketoglutaramate;2-Hydroxy-3-oxopropanoate;Tartronate semialdehyde;L-23-Dihydrodipicolinate;Dihydrodipicolinic acid;Dihydrodipicolinate;23-Dihydrodipicolinate;(S)-23-Dihydropyridine-26-dicarboxylate;4-Oxoglutaramate;4-Ketoglutaramate;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+2ACN+2H;M+2ACN+2H;M+ACN+2H;M+2ACN+2H;M+H+NH4;M+ACN+2H;M+H+NH4;M+H+NH4;M+H+NH4;M+H+NH4;M+H+NH4 Multiple InChIKey=HHDDCCUIIUWNGJ-UHFFFAOYSA-N;InChIKey=OFOBLEOULBTSOW-UHFFFAOYSA-N;InChIKey=COJBGNAUUSNXHX-UHFFFAOYSA-N;InChIKey=QWBAFPFNGRFSFB-UHFFFAOYSA-N;InChIKey=UWOCFOFVIBZJGH-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA 94.0395 186.7 4;4;4;4;4;4;4;4;4;4;4 94.045_101.8 2861410363 6943713345 5155152264 5022388306 1969887007 1409713739 1717720006 1470995547 1718012561 1508852159 1663695224 1520895366 1147164443 1252908920 1776749106 1269082716 1557880399 1802775296 1648417035 1632597226 1791516439 1570854735 1343082692 1730524142 1402064066 5640937542 5650515278 1227577271 2041438863 1473232735 1601828518 1294885385 1854886208 1752799690 2236250972 1638125874 1912583621 1729629801 1693333555 1270528088 1831487521 1498793698 1849522465 1646155932 2246324433 2214462033 2434870991 1726391942 3801068280 3587209945 7390710866 7214614638 7117160424 7312780699 1604164177 1552819129 1840007103 1992197008 1600679653 1648697676 1961126254 1739155324 1953766082 1757743695 2167838821 1920416554 1730375062 1567701269 1675164132 2115207750 1441257830 1477509505 1645112539 1688688578 5388842657 5807733755 1655079328 2065829569 1783716730 1710974593 1705228477 2164457027 2220813887 2014876972 1644882098 1694268822 1626484576 1697397200 1674433251 1384588442 1704408542 1539332696 1232416932 1436996271 1831238391 1812351877 1657018035 3587207950 3360670368 5456496129 6356398622 4524092240 4241227324 1629081192 1544801898 1522249179 1672665369 1559771493 1611933433 1895310236 2006540579 2164769655 2025005285 1861956462 1949002221 1792230199 1682124895 1481094345 1645022196 1511564871 1737126939 1760754229 1671203318 3577171915 1900960710 1625948720 1914474317 1703172472 1733476333 1836909114 1287745068 1641238874 1746623012 2032513334 1221540823 1569518600 1709463485 2045582553 1660327407 2063235710 1890095606 1703459036 1989599708 1532763620 1975726960 2382964080 5706067479 5583930835 9600140298 5695403854 6685524909 1020611528 1113937625 1123510658 1334989076 936960623.6 1115252677 1746331470 1256777983 1459558713 1492523769 1879400168 1396250693 1509097721 1359138913 2628011828 1493362239 1698785862 2305277237 1982903369 1996663529 2288000381 1712582561 7509243164 1683643690 1698944708 2030916443 2171636358 2130680606 2239334042 2341917967 2141419881 1522902142 2000042842 1896876865 1909768840 2161019255 1574554260 2858011731 1594235918 1993199108 2115221134 1994828487 2231721227 1766854563 1890063714 4556817141 2338931361 6665124229 7691039969 5176471369 4359566228 2055200018 1689724425 2313347746 2223697398 1640618307 1978974236 2208336747 1696232881 2256784297 2007143030 672301484.4 1865667519 1834140405 2111340381 2072195868 1910434243 1417025553 1764166439 1755697275 1738062224 7169050979 6668421960 2085363549 1788374391 1796013736 1766952137 1628357586 1740968168 1779444690 1058938472 1535748721 1590868185 1296349706 1369896436 2103066742 2425412113 1543413094 1419429771 1335681968 1155489897 1781115115 2618040064 2323892068 3222640262 1518956201 94.045_101.8 C01010;C13482 Urea-1-carboxylate;Allophanate;Allophanic acid;Phosphodimethylethanolamine M+2ACN+2H;M+H+NH4 Multiple NA;NA 94.045 101.8 4;4 94.0451_282.7 464855468.6 1087797904 775495501.8 801432505.1 407385022.2 362824942.3 392210393.2 356114761.4 378901033.2 370776731.3 375301893.6 372151957 340515426.4 343449704.4 403524993.1 369998400.8 388855050.8 411893691.2 392842756.4 390159635 400895826.1 385830509.7 369104349 411590411.2 375580712.6 640208813.4 738733297.7 354521037 431417412.2 380932273.4 410336014.2 377502791.7 444519816.8 439110030.8 485746521.1 425069319.8 451030817.8 428812586.2 433654338.4 377038555.3 422818286.1 408460390 441496574.3 417779871.8 484608650.4 494454090.8 512731765.3 445931326.4 810516035 743355352.3 580063069.9 539302310.9 400770481 333454253.6 564203838.8 581105548.5 727340223.5 752129734 571282254.6 590509642.6 693709870.6 609904702.7 673091074.4 647580325.1 662203308.1 405571253.1 604538383.4 533689626.3 430500149.9 449347145.4 472710350 526206113.3 588599545.7 380581084.3 276935619.5 296077155.1 490559710.7 598989686.5 482757280.6 274041076.2 445390610.5 382422716.9 525752118.6 464976280.5 393743722.6 435254926.7 350539411.3 265724368.6 381219913.9 184984538.8 397026153.9 338949591.8 253923990.1 319745974.4 411233823.9 266299850.4 356193569.2 244759202.7 268409820.9 227003365.3 313723522.8 341568766.9 311284207.6 313232493.8 276431629.8 278215586.5 293276301.5 385554482.1 415933368.8 463846983.8 189791114.3 208182249.5 484452133.7 316235980.1 501496776.2 305778085 429491544.5 275978509.7 295302477.8 389337623.8 436626342.4 459445457.9 308462008.6 326916690.7 359878013.4 286237667.2 473677629.4 505082840.4 502737827.3 493126155.1 387612182.2 447829618.7 338899112.6 503338469.4 363746678.1 299290177.3 450874540.9 512626757.1 677543660.6 709353147.1 821628875.9 662919371.3 729277926.8 716072619.8 587049465.4 650661745.7 460489811.6 496866323.1 412884210.4 568541000.5 304649564.8 677616528.7 556516507.2 609995281.8 541321865.4 421951837.3 536090283.5 520197873.9 397493298.6 381749445.8 330318302.4 544004183 481804725 467494705.9 215276686.2 624761951.4 489120787.5 336434368.4 608011737.4 213498371.1 378208542.1 566628368.4 497147009.4 462918534.9 313790832.3 194532732.4 406613659 400138955.6 383048820.8 560671794.7 557458802.6 540104119.2 304916494.9 56782785.4 54264584 352289648.2 506616565.4 296654702.2 597369577.5 469084656.3 356506451 495751518.5 486413925.8 202503548.6 333896502.8 485018894.6 406893410.8 361415494.3 386400178.8 422391481.6 400169155.3 415357393.8 643211206.7 544984061.5 438538750.2 583532745.2 221370756.9 651752828.8 492489905.3 377100168.6 419412032.9 245881579.5 275908613.6 585569216.6 574967526.8 44511972.2 382617141 383652447.3 175374788.2 522460390.2 341096680.6 357447371.1 339724874.2 368451135.9 368392210.1 563957444.2 508010803.5 366756051 325366102 502009910 480447408.8 148765527 169307110 468640486 419150778.5 523851959.6 618107285.2 657229761.7 513002436.5 378921937.8 475191530.4 352175604.9 549714571 432451930.8 454825919.4 472230544.6 373643279.5 94.0451_282.7 C01010;C13482 Urea-1-carboxylate;Allophanate;Allophanic acid;Phosphodimethylethanolamine M+2ACN+2H;M+H+NH4 Multiple NA;NA 94.0451 282.7 4;4 94.0511_100.8 13336316.2 29064751.5 23534485.8 24397210.8 7129489.2 6089648.3 9021391.9 5021054.6 6090861.4 6903653 7421399.1 5873730.8 3651587.9 3320428.9 9259326.8 4919536.2 5385772.5 7513628 6109681.4 7275035 5906972.8 4662282.2 2991324.3 4550375.5 5912820.4 14563119.7 13568108.6 3158764.2 7417132.9 4998478.7 8158652.7 2964722.1 6180612 6127303 8208558.3 6885129.5 8317013 6908812.7 7033252.1 5928556.2 8256988.9 5488055.8 7110195 5975833.1 8629477.1 8895286.1 8820041.7 7451977.2 13162374.5 15293963.8 28534501 30800622 25833464.9 25840882.2 6054535.9 5815819.2 6941208.1 6437741.6 6008565.8 6027922.8 7670720.2 7133253.4 7522032.4 6095288.8 7097013.9 6476670.7 6272104.7 5983506.2 5543100.6 7947844.8 5110900.7 5106787.6 6127363.7 7075429.6 25443959.2 24633304 6251854.5 8677059.2 5888772.6 6422526.9 6247613.5 8476128 8158257.8 8073277.1 6097432.3 6735546.5 6088126.3 5962087.5 5925039.6 4846862.2 7005928.7 5318116 4593378.7 5241648.6 7116349.1 6124455.5 6130847.2 13918308.5 12974761.5 20073038.1 25551058.5 19862505.5 12757773.2 5471539 5465373.1 5620608 5435262.5 5109770.7 5970467.5 7032381 7460999.1 7811801.9 7112928.9 6977809.4 7327646.5 7073710.6 6425673.7 5786322.9 6375922.8 6044536.5 6780547.9 7967872.4 6715993.7 16917958.1 6871900.1 5654887.5 6929030.5 6647767.9 5782234 6788830.3 4638978.3 5827111.2 5361655.7 8742478.2 5133676.4 5596862.9 7971446.4 10011434.8 5524411.1 8440113.7 4202734.2 6484616.8 8016839.4 6393547.4 7353734.1 6783143.9 21810511.2 27349820.2 35143251.9 18392958.9 39353396.2 3950873.5 2910829.3 4502888 6563993.5 4602708.4 4194289.1 4527132.2 4197860.8 5978709.4 6022686.6 6918815.8 5021621.3 5507696.7 5960706.9 8536722.3 5784880.2 6036497.6 7087263.9 7838912.2 6544452.7 10179453.9 7123472.6 25562920.2 7017488.1 6256810.6 7737070.4 8972200.4 7161109.5 7793981.2 9283732.7 7590970.3 6806307 7490888.7 7545897.6 6455940.8 8638960.6 5188072.2 11256229 6260860.4 7941068.3 7551192.4 7549629.4 7479641.7 7527202.5 7885325.3 16713436.1 9957854 20256182.1 35470229.6 19079195.8 21330146.7 8378774 5882632.9 6297325 9378060.3 3897625.6 3476919.8 6617355.2 5275583.2 6671408.9 8980451.1 912277.9 8297201.3 7425087.3 9093833 6652391.9 10453203.9 6161854.4 7255571.9 7052378.4 8458858.8 23007838 20414094.9 6263295.6 9247817.2 9062358.3 9503644.4 7797256.1 5154144 8546511.9 5380538.8 7575541.3 5957768.9 5621542.9 3635373.9 6846185.4 8215446.1 6057281.4 5283777.5 4366191.9 4578056.4 6624107.9 9306733.8 8642890.5 12967450.5 5936939.8 94.0511_100.8 C14112;C19409 cis-2-Carboxycyclohexyl-acetic acid;Dinitrosopentamethylenetetramine M+2H;M+2H Multiple NA;NA 94.0511 100.8 4;4 94.0617_99.6 13542451.6 33519937.8 24527871.4 24432787.9 10054948.4 7141456.9 8396601.5 6493228 8181290.1 6745427.4 7232634.6 6735982.3 5345443.2 5452170.5 7914397.1 5166004.8 6422043.4 7544255.4 6333089 6693909.8 7462643.2 6251022.4 5109944.2 7014149.9 5784320.3 23965901 22936571.6 4406593.5 7621457.2 4664418.5 5805655.5 4448815.1 6828966.6 6302149 7790064.1 5565110.1 6686738.1 5834455.4 6456105 4714640.9 7026468.8 6036763.8 6764739.1 6453330.3 8185006.7 8317235.5 9046189.5 7099536.8 14505665.8 14455917 29532450.9 28779586.3 38269327.3 30225605.8 6436656.3 6453932.5 7338895.8 7701460 6183111.2 6543787.4 7739844.1 6706392.2 7126918 6897284.4 8356634.8 7464570 6521819.6 6112192.1 6566692.5 7581019.2 5474514.8 5918659.8 6868236.6 6506496.2 22914022.3 23106098.5 6578542 8198574.9 6989375.7 7201622.1 6632714.9 8706863.4 8206037.4 7461536.7 6118202.3 6572251.5 6361040.9 6461251.3 6405696.7 5444837.5 6769016.9 5916674 4918239.8 5717587.2 7111328.8 7169702.2 6739012.7 15331215.2 14964786.5 23384341.2 26688516 19531566.6 18959584.9 6638516.1 6676231.7 6244194.3 7395375.3 6224515.3 7889533.7 8921815 8769558.6 9152989.6 8208363.6 7918483.2 8390065.2 7631392.5 7101750.5 6254312.1 7442250.1 6442770.9 6759740 7620523.5 6264605.4 16725761.7 7724919.7 6335379.4 7587871.3 6967805.7 6325116.3 7050149.3 5028628.8 6340977.4 6411357.8 7206180.5 4127491.9 5552652.8 5590581.6 7949889.7 6088032.6 7732145.7 7752356.6 6844315.6 7983808.3 6268280.3 7518383.4 9409460.3 26522004.5 24362705.4 43169433.3 25329756.2 29818156.8 3963865 4332523.3 4420079 5635762.9 4039389.2 4434807.5 7874307.1 5007636.8 5940776.3 5820617.8 7431703.1 5375181.9 5746948.2 5121009.8 10735553.9 5410140.2 6389681.4 9297989.6 7848611.7 7377113.9 10216600.2 7011906.5 32762850.1 6421639.9 6515547.8 8329048.5 8296671.9 7899670.3 9223467.2 8848966.5 8541423.3 6391554.6 8134497.8 7948380.6 7285097.2 8517068.9 6667590.4 10613546.9 6511432 7878086.9 7640710.1 8524692.7 8825028.6 8099783.2 8345544.8 20832567.8 11174215.9 30322443.5 34649436 21768912.4 19552277.4 9059448.7 6623515.6 9574710.7 10121482.3 9680679.6 8592463.1 8968405 6822830.4 9178793.9 8351053.3 2664704 8210088.9 8487360.3 8125935.7 9164474.2 9760941.6 7248371.9 9559176 9485427.3 8936789.8 30445851.9 31753205.3 8382606.7 7558826.7 6593798 6479002.4 5869205 6726968.8 5868362.1 4041837.9 9704008.4 6002572.7 4217627 4224878.5 6685120 7275323.5 4678490 4413616.8 4127130.3 3687718.2 5482913.1 10117093.1 7225527.1 12434783.8 4705514.7 94.0617_99.6 C07044 Hydroxyurea;Hydroxycarbamide M+NH4 Unique InChIKey=VSNHCAURESNICA-UHFFFAOYSA-N 94.0617 99.6 4 94.0618_184.5 1480437.8 2023844.2 1922754.7 2187074 1768222.1 800613.8 1242095.9 723765.6 972306.8 1376814.6 772714.1 1666339.7 951467.6 667603.6 1458192.3 937370.2 491578.6 1113667.3 1253567 863584 1162224.1 1539368.9 915090.6 874535.8 708688.6 3212240.4 4282424.4 492874.2 1558050.1 600831.1 876207.3 440749.5 1159095.8 1145495.2 945176.5 1247981.7 808766 1171201.1 1214255.2 1641021.4 1610956.9 1103148.1 1210406.1 1190110.5 1072220.1 1050571.7 2109550.1 885310.3 1072778.6 2494222.7 6074332.6 4743080.1 4049060.4 3112565.8 782375.8 642515.9 1134801.9 1191141.2 885841.2 1000497.8 986137.2 965536.9 1032328.7 1126009.9 1075720.3 1119844.5 934650.3 787352.3 896832.2 888750.9 901000.7 807695 924444.6 1101073.7 4087323.9 3724519 1044791.6 1108068.6 998206.4 1225172 1046993.4 1085223 1459522.5 1148801 925627.5 1182652.5 1035413.3 892649.3 1107012.7 827489.2 951005.7 906757.8 703400.8 793315 850336.1 864333 1195332 3212163.9 3470994.1 3310369.5 3503962.4 3938213.8 3239433.1 856855.8 745727.5 513284.6 1303676.8 779786.6 1313695.2 1788265.2 1760627.4 1887817.9 1648620 1735319.4 2073003.6 1551759.2 1257784.5 454434.2 1182425 1118067.8 1381312.3 1213635.5 770520.1 3985632 1539195.4 630876.3 1507986.4 853939.2 1330793.2 1096885.5 575737.5 638849.2 936069.4 1410413.6 710051.1 799489.6 824663.1 1009590 728734.3 975168.7 806604.2 627288.1 937740 829135.4 1054164.6 1376983.7 3398818.1 4993395.8 3135122.1 2315066.6 939313.6 0 134718.1 299373.7 630934.3 594940.1 227363 812487 579655.6 978029.5 619968.1 1720408.9 990207 1116427.4 946345.3 618148.2 1419993.8 855464.8 200030.4 597973.3 1269707.1 2806202 1544472.7 2574793.1 986003.6 753393.9 1919711.5 1797011.3 1885016.9 1936107.6 1365011.7 2147879.3 1628045.8 1332168.3 941690.6 1624086 1464540 994703.4 1788962.3 1592962.8 1286721.8 1839241 1373834.5 1752448.3 1085703.5 2938583.1 3314455.8 2484733.5 5236294 4386652.7 3809789.9 2468085.1 1267154.8 598793.5 1915976.3 2275968.7 970761.5 1599864.5 2134739 906984.5 1919470.5 1694847.8 533318.9 1585740.8 1622628.5 1904242.9 2133637.3 2401934.6 1026012.1 2540081.1 1731386.4 2237677.7 3751827.2 3974923.4 837464.9 993560.7 933322.2 962765.8 662105.6 900756.2 1247109.1 681157.3 1119045.5 971024.7 181747.9 106451.3 1056647 924733.2 800831.2 531972.1 626506.2 721874.9 1301017.9 1616396.6 0 1688147 597772 94.0618_184.5 C07044;C12244 Hydroxyurea;Hydroxycarbamide;3-Buten-1-amine M+NH4;M+Na Multiple InChIKey=VSNHCAURESNICA-UHFFFAOYSA-N;NA 94.0618 184.5 4;4 94.0651_222.2 7056749.6 4427655.1 4686935 4160869 5024946 3811546.2 4631608.2 9616863.3 4379208.4 3201999.8 4850659.7 2660166.1 2799620.1 4293633.9 4934700.2 2048218.2 3664212.6 2586832 3029453.4 6007655.9 3475184.4 2238825.6 798188.1 3876407.4 3776397.9 4306832.4 2016425.7 4034487.8 5197561.1 5982721.7 4269394.8 6161370.3 3235293 7208874.9 3980096.1 5658911 4879729.2 6184137 4330303.6 6064683.9 5868959 3209907 3793625.7 2897160.5 4153218.1 4438814.3 4728039.7 5220953.5 5167080.1 2300303 3243524.6 1543680.7 4626657.2 3315733.8 5021448.6 5834041.6 4223357.3 4367103.7 7283171 4859783.3 6354174.1 4169196.6 1938302.6 4927534 3094721.4 3175828.6 1675194.2 2855857.7 4588124.3 4480933.8 1485859.4 4119660.3 4672291.4 2609516.1 5773801.9 5629627.2 5967805.1 2653680.5 4908440.2 3842988.7 3455584.2 3532542.1 3664373.6 6022691.2 4914131.7 4057110.8 8369336.2 5473405.7 6670389 5946609.9 4203898.9 5855354.7 4302563.5 1931695.3 2941699.2 5238359 6331438 4061018.2 2639626.7 4689867.4 6246016.2 5300008.7 5379039.9 5783431.8 11790251.1 5182479.7 4322391.1 3121186.2 4258590.2 3942551.7 4488988.3 3966498.3 4128533.4 3233109.5 4308792.5 4911932.5 4286271.2 2731911.6 3751415.1 4110274.1 3518903.9 4251965.3 2792102.7 2467513 4503566.5 3755052.9 4036836.2 4243769.9 3051815.4 2393713.6 5633011.6 2736911.2 5968662.4 4705240.3 5141276.7 2265569.4 3638485.4 2766031.7 3271333.1 3144030.8 2421567.6 2514343.9 4135834.4 5446787.8 2224871.1 3333706.5 2712478.4 5159412.5 5491709.4 5331833.8 5278424.5 3683957.6 4084069.4 4504486.5 4819381.6 3007029.8 1830062.6 3228276.5 2223495.6 5762886 4990127.2 3337536.1 2500014.1 3168723.7 4155776.4 3014680.8 2312485.3 3579274.5 3813468.3 2362631.4 3126526 3619854.4 5488281.1 4203659.2 3089765.2 3031225.2 3626798.6 3059133.5 4938812 6451003.5 5184703.5 3251045.9 2327606 5659256.2 5223152.3 8697471.2 4361607.3 7566791.6 4127015.1 2194609.9 4174391.5 3844003.3 7024069 3391196 5474987 5858957.9 5311128.9 2793561.6 2182137.2 2998497.4 2888670.9 4384987.1 2722600.2 2640879.9 3359012.6 2219322.8 3404651 2251759.6 4839313.3 4992456.8 7769129.9 4964307.8 3980036 2910408.9 1740496.5 5027779.5 4472609 4737201.6 5738143.9 4299329.3 4571941.7 7697744.8 6369669.1 3744251.7 2527047.9 2853463.9 7072874.8 4584743.3 5717788.5 5093730.6 5888949.2 2302203.8 5201095.9 4476886.9 4470849.7 1980281.7 4440321.2 2831654 4986548.6 4286906.6 6426011.3 5192698.3 4771327.9 7076494.5 4101528.4 2391011.7 3133903.5 94.0651_222.2 C00292;C14447 Aniline;Phenylamine;Benzenamine;Arylamine;2-Methylpyridine;2-Picoline M+H;M+H Multiple InChIKey=PAYRUJLWNCNPSJ-UHFFFAOYSA-N;NA 94.0651 222.2 3;3 94.0651_277.4 8124530.2 4036332.9 3323112.8 3493606.7 2417807 4205063 2644062.2 3621670.7 1674763.7 2919207.6 1945342.6 2140831 1423913.3 2616908.5 2186561.3 3262942.2 0 2236000.8 3765859.9 2843864.5 5342388.6 1132512.4 1538924.4 4432718.8 1569834.2 1626725.3 2123742.8 2566614.2 1750526.4 1851790.2 2580891.8 4880885.8 3582586 2024028.9 4821606.9 698332.7 5380747.4 3193951.2 2077037.3 2173183.7 2388610.6 2832263.1 3870555.9 1925787.8 3810725.3 5376957.3 2434435.1 4814948.6 3370760.9 2064992.9 2609384.6 3285128.6 1451104.7 2342783 3376608.6 658474.3 5797845.4 5856712.5 3831826.8 784283.3 3064519.1 1413126.6 3460652.6 3246676.8 3504284.2 2872494.2 3853352.5 1504078.9 1965734.8 818565.5 3947078.5 3720268.4 1516942.3 3106631.2 3192299.6 5105184.4 4979678 1073357.2 4538680.1 612021.1 2527557.8 4333105.7 4218729.8 4488322.2 2322985.8 3035903 0 4813225 3868911.4 768140.7 3769328.9 3796302.3 1818320 3628029.9 2481791 3515457.4 607102.9 1859760.6 2460000.5 3128501.6 0 6663194.9 5406225.7 3341941.2 1698297.4 2791784.4 488009.1 5892369.5 3639358.2 1576501.6 2752030.1 3467624.1 3761820.4 3266087.2 2474969.2 5059567.5 3256537.5 4980157 2104070.7 2397854.1 1296995.2 4551910.3 3260164.6 3022818.4 3022388.8 1864994 4681837.3 2682245 1053530.6 1283618.9 3674453.4 2729081.2 3815067.2 2796618.5 388204.8 1399795 1557359.4 1929665.4 1556672.3 1630373.8 2551981.8 2568295.7 2155769.5 2466623.7 1541567.5 2850128.8 3960244.6 3937057.2 3269748.3 2807368.8 3169295.8 3894904.9 1219811.8 1539041 1784361 1571222.6 650648.3 2315158.1 223971 3100666.7 3287375.1 2731668.4 1971623 1268159.1 1440769.7 1785733.3 3136998.9 2822119 3406373.6 2872021.7 2364271 2705181.8 2004300 4418764.9 3064929.5 3604848.5 1570735.4 2680635.7 3496416.5 4354947.7 3597191.8 1340958.8 3512974.9 4957642.6 3044248.9 4791970.1 2953508.6 3526377.3 5832016.3 2577694.6 3599107.4 1692902 4533397.6 4039956.9 454784.8 5140834.8 4721056.5 5754419.9 2319510.6 2849001.5 2548069.8 3896278.8 862686 4360945 2580996.1 2002061.9 2400788.4 4811369.4 2668082.4 2441602.9 2154598.1 4929867.2 1611333.6 6273927.9 703746.1 2725084.8 4967938.5 1944435.5 122078.2 3767282.7 3394466.8 4333753 3106634.9 4435173.1 2319514.5 4154857.8 5824393 1951978.2 1831265.9 3661955.8 3522284.6 3361505.4 3988684.2 1589953.6 3695056.9 2114401.3 3714655.5 1726863.1 3546893.4 2329371.8 2497390.2 2531688.6 2655628.2 3607055.7 6692946 1794197.1 3966710.6 94.0651_277.4 C00292;C14447 Aniline;Phenylamine;Benzenamine;Arylamine;2-Methylpyridine;2-Picoline M+H;M+H Multiple InChIKey=PAYRUJLWNCNPSJ-UHFFFAOYSA-N;NA 94.0651 277.4 3;3 94.0808_285.6 3775614.7 4895341.9 4476089.6 4673124.8 2425778.9 2360240.2 2894404.6 2818202.8 2438641.9 2863215.8 1816615 2078394.2 2736357.9 3640883.2 3100155.3 3345617.2 3809263.9 3055552.7 2679856.3 2772508.2 3470331.7 3379981 3518907.9 3114644.1 2292512.6 5335892.7 4801290.2 3157312.1 2098703.7 3833400.7 3872384.2 3785212.3 3834746.8 3912519.3 2460721.8 3937349 2901576.6 3980392.5 3240421.5 2355302.5 3445152.4 3410274.2 2048694.3 3568104.8 3773488.6 3842816.7 4028324.3 3928376.5 4812043.5 3316669.2 4116491.2 2322139.1 2250509.9 3233066.7 3902055.4 4140686.1 4262492.6 4087394.6 4001555.6 2898301.2 4026695.4 4207281.4 2665597.6 3754183.8 3419756.8 3189278.4 4215898.6 2674902.3 3910948 4210667.8 3524078 3188571.6 3022903.5 3195527.2 1004802.6 2327075.9 3770221.1 3728171 2504490.7 3528357.3 3955457.4 3753602.6 3462497.7 3924574.3 4472033.5 3144034.9 4168104.9 4174836.2 4109794.5 4349877.2 3519367.5 4189020.3 1762588 3096160 4096936.6 2704044 3530575.3 2309181.8 3289636.3 1355374.8 3629001.3 3527775.3 2408395.2 3058525.4 2554450.6 3299909.2 2835545.4 3781569.8 1953540.4 2518678.2 3246722.3 3750755.6 3060780.8 2106925.9 3351607.2 2814962.8 1976648.2 3429634.6 3736977.4 4281241.8 1943309.4 3851345.5 2996963.5 2776808.7 3512275.1 4117546.9 3550191 2342989.4 4260098.5 4114143.8 4645550.1 3593045.7 4377883 3773097.3 4275631.9 4333364.4 4135627.2 3359552.1 3379757.7 4209274.4 1939112.8 4234611.5 4119637.2 4304382 4277223.1 3514571.2 3571045.5 2602447.7 1033112.6 4288087.3 2977454.1 4334500.4 3744281.1 4468447.9 1627068.9 4531526 2221688.1 4672007.3 3776121.9 4175503.2 2964448.9 4072551.8 4252512.3 4582770.3 4382892.5 3333223.4 4229191 3274961.8 4358972.9 3257283.5 3779377.5 2354514.2 3497612.1 3178179.5 3935982.7 3540799.7 3722237.8 2662936.7 3260777.2 3344615.5 2557077 3339277.6 3420419.9 2728115.3 3260843.7 3208939.6 2496935.9 3047862.6 3269706.5 3417518.3 3381195.6 3556711.9 2420836.1 2300491 2553380.4 2132920.7 3186839.9 2030156.3 1326325.2 1046111.3 3375180.8 2178733.7 3577161.7 2116786.3 2601903.1 2172351 3409233.1 3323951.3 3903842.4 3920014.2 3429795.6 3490904.3 1950836.1 3671346.2 3577975.7 1985359 3616791.3 2670897.7 3458017.3 3446103.8 3294509.5 3352815.1 3327563.1 3580968.1 3292590.2 3546757.9 3443463.9 3130085.8 3753363.3 2550617.4 3672371 3569858.3 2791435.8 2139297 3871702.4 5125776.9 4811217 3963181.8 4069632.2 2953154.4 3803168.1 3989620.4 4451399.6 2457883.6 3422778.2 3729162.1 4417905.2 94.0808_285.6 C01930;C02581 L-Lysinamide;Propanoylagmatine;Propionylagmatine M+ACN+2H;M+2H Multiple NA;NA 94.0808 285.6 4;4 94.0809_232.6 3309521.1 707656.7 2110783.7 4090633.8 0 766340.7 3440653.5 1462430.5 2099471.9 1470012.7 1916410.2 3229702.8 3217448.5 3062755.4 0 1711726.5 1351563.7 2620599.6 2565702 1685047.5 3252413.2 0 1886523 1239906.8 1783687.5 3223228.1 3016336.9 1729641.4 2449749.8 2308408.6 2396580.8 1799433.9 3346571.9 2476505.2 381527.4 3437631.5 1670917.3 3475832.7 427530.9 0 1641013.7 350793.3 511267.7 3216439.4 1837510 3353733.9 2447546.3 1346818.1 4213924.4 3781662.6 2176041.5 923521.8 3872055.9 582818 2513006 2558243 4001468.8 3828096 3743102.7 1407436.2 2611099.8 3946801.6 1635970.4 2094970.6 3031890.1 1747711.1 221891.6 2612577.8 2307123.6 3009247.4 2309531.2 3734187 2662994.1 1612912.3 880614.7 1133795.4 1795492.4 2282262.1 2438546.2 2473882.1 2734861.3 3497592.8 2521594.4 1893576.3 4208945.1 1631235.6 2471394.4 427327.6 1578686.4 2792933.5 1153160.3 3154803.4 1719813 2695946.9 2661793 1479900.9 2738544.5 767192 0 1160001.5 2696841.3 2580805.3 731179.5 2460276.7 1048545.2 2301144.1 1132490.7 2461873 1231393 961346.4 1189102.6 897138.7 907495 1357508.2 1591180.8 3402425 1887241.4 3208871.3 1307249.2 762872.9 1217150.7 1466726.1 1512213.8 3623934.9 3757950.8 2861755 2883172.5 2308214 2282524.9 1513887.7 2369883.2 2148982.5 1686571.2 1748895.8 2257559.9 2647922.6 1273626.7 3070250 3479218 4464898.2 698647.8 3231367.8 4360899.5 3524142.5 2710490.2 2427710 486519.6 2625144.4 0 1780246 640736.9 4577540.2 1748071 1268097 2523318 3759766.5 1245340.2 3754473.4 2980890.3 2402598.5 4813494.9 1137523.8 2203678.8 3416088.1 952548.8 3066398 3714649.7 3975530.1 2195043.1 2323357.3 1027672 2102486.1 1336551.8 1673247.5 2713827.5 3167164.3 1587831.4 1205170.6 1591754.2 1992866.9 1006279.2 2485427.4 1041979.9 1126735.4 1312032.8 1588442.2 1370828.5 2727789 1623365.9 1998373 1422491.7 2210308.6 1539268.5 838284.3 2678909.6 991093.7 2349021.1 1436134.2 2599853.7 0 3803893 0 1279284.3 1318051.5 953333.4 1028242.4 1940961.1 1243014.1 2301847.5 3200581.1 1829249 2837577.1 1514210.5 1475120.9 206548.3 1999931.9 354947 2397728.4 2299786.8 4004776.5 1123792.7 1951987.7 0 0 1590073.3 1630434 1646429 1476985.4 3022543.7 3827556.6 2925298 1273999.2 3773637.9 2709351.5 4168974.5 2561360.2 2566750.1 2790309.2 2473012.4 914738.5 1700285.7 2495122.5 914175.8 2587374 1363265.4 2974421.9 2658745.9 94.0809_232.6 C01930;C02581 L-Lysinamide;Propanoylagmatine;Propionylagmatine M+ACN+2H;M+2H Multiple NA;NA 94.0809 232.6 4;4 94.5023_287 1640965.2 1186798.3 663150 286591.1 1604219.1 2319918.8 2612847.3 2272260.6 2719926.5 2849709.1 2542440.9 2892831.6 1416341.1 2743981.8 2270883.4 2486561.7 1507324.9 2182406.2 2097141.1 3749571.4 2941212.3 2297496.5 1896629.6 3239648.4 2353349.3 1184276.9 1009606 2012104.9 2183436.7 1716747.8 1446990.8 2844733.1 1855741.3 2100666.6 3202901.2 2768947.6 3031980.4 2327828.1 2785538.6 2917690.5 2523322 2089162.1 2443553 2837770.5 2590661.2 2858408.6 1755323.8 2244849.2 562375 1150935.2 976139.7 920537.5 0 0 1747613.7 1902140.2 2260818.1 3255117.6 2054847 2894175.3 2312671.8 1733428.5 3292471.6 1425953.2 2435315.9 1540127.7 2132764.6 2382766.2 2228944.1 2550596.5 3339551.2 1456496.6 2193406 2981394.1 485135.5 0 1481092 1574547.4 2132387.6 2920680.1 1847172.5 2492691.4 3115630.5 2735423.1 2994085.6 2573550.2 2608442.9 2221007.8 1856544.1 2518494.6 2300561.4 2359363.6 2181021.5 2574721 2728173.7 1929688.6 3000210.3 481578.8 593702.2 518594.6 509707.3 697794.9 786638.2 1140632.7 2300954.3 2210041 2285631.6 2432479 1591475.1 1556731.6 3253266.9 2436332.7 2945418.2 2397441.9 2725365.2 1994772 1544101.2 2122650.7 2110554.7 2028408.6 2569646.3 3098836.3 1988920.9 1004795.1 1329879.1 1904284 2716621.6 2768768.8 1493147.6 2756497.6 2929455.7 2520220.1 2689584.9 1657878.7 2654110.9 2895892.7 3046323 3101088.1 3513620.6 1474125.7 1537328.7 2160539.8 2228544.2 2354997.3 2845765.9 3076460.6 1707603.1 1484159.2 449788 670914.5 839774.7 450173.1 2365946.3 2117918.4 2369600 2319016.2 3034744.4 1937178.4 3346332.6 2552479.6 2987327.7 2452316.2 1280801.2 2559735.9 3106204.9 1955539.2 2160361.8 2795473.1 2909600.3 2668095.2 1845392.6 2343956.2 1705113.1 863889.1 881575.4 2022377.5 2397414 2048920.9 2732748.5 2836067.5 1647097.6 2332742.4 2531351.9 1888972 3384269.3 2236642.3 2709364.7 1087254.4 2456060.2 3352062 3540243.1 1256817.5 2100869.5 2811306.9 2635975.4 2260736.5 1281753.7 1514583 1199320 1159224 889278 993032.2 1821081.8 1843814 2799266.2 2113929.6 3123056.9 2225181.5 2486079.2 2849859.7 3235358.8 2481264 3153438.7 1802207.7 2440672.5 1975772.3 2994216 3432955.5 3087482.8 2806790.8 3014155.6 2327088.8 886603.5 895405 1558256.9 3144377.4 1724503 2277293.8 1442765.2 2144440.4 2355775.5 2403059.8 1683276.3 2607470.4 1577183.2 2399390.3 2129651.4 1345988 2470742.7 2427363.3 3322748.5 2071171.1 2676539.3 0 1009783.7 599029.9 1135768.9 94.5023_287 - - - - - 94.5023 287 4 94.5208_273.8 2948262.4 4060173.5 4199368.8 4286095.7 3486639.1 3627713.4 3563306.1 1746123.8 2925574.1 2133751.1 2580698.5 1797058.9 2444968.8 3211499.7 1849686.4 2157853.5 2479045.8 1572196.4 3333248.6 2996673.7 2730112.7 2102037.5 2571816.7 2054184.6 2003992.7 4032672.2 3878775.7 2590324.9 2454356.3 3466246.3 2429309.7 2802469.5 3104968.8 2185041 2737421.6 2624996.2 3153068.9 3384771.3 2891685.2 2734256.2 2645906.2 3222091.3 3416497.4 2720050.4 3487449.5 3011433.1 3060289.9 2515053.3 3206605.2 3902211.2 2221359.4 1636198.2 2877065.2 663304.4 3100040.8 3156806.6 2997136.2 4036352.6 2527766.8 3296984.6 3199406.7 3341367.6 2410366.1 2908211.7 2128866.1 3434084 3223262.4 3290806 3977123.1 3291981.3 2474526.4 2317217.8 3137937.4 2409887.9 3728716.7 3254596 2362421.4 3466500.6 3198599.1 2530697.6 1605360.2 2432585 3150830.4 3299898.9 2492979.1 2858120.1 2135367.4 3452887.3 3557077.6 2413692.3 2267404.8 3895932 3050921.4 3685551.5 3276913.6 2415424.5 3246439 3155360.1 3594552 2410875.2 1534113.6 2163435.1 3109612.8 2151825.5 2508060.6 3379020.6 2902250.2 2478226.3 3200757.2 2948965.5 3319295.4 2644740.9 1393079.1 3242491.3 1392670.7 3439260.5 3463393 3053054.7 2256799.7 2449492.7 3331335.2 3081525.7 2650977.9 2789612.4 2869008.8 3402345.3 3824133.1 3610980.2 3995906.7 2488387.7 1796334.1 2146077.2 2716997.1 3007188.1 3641648.9 3001944 3540109.8 3876300 3434266.5 3852284 3474984.9 3699496.6 2674029.3 3631645.2 3329230 1608015.5 3489970.4 3269306.3 2663862.5 2971579.4 2866203.3 2951080.2 3602642.1 3678698.3 3381091.5 3531877.6 3677040.5 3647936.1 3424564.8 3949127 1681051.7 3551755.4 3765620.6 1359619 3326482 3347466.1 2474146.5 3340807.8 3769037.6 1176454.6 1602152.2 3112395.7 2817560 2839100.6 3409816.7 3188796.7 2615227.7 2700632.4 2604489.5 3495584.8 2358710 2958693.4 2262204.8 2598070.9 2388297.2 3343047 2460441 1891916.3 3017817.8 2558991.6 3497833 3331139.4 2605648.4 3009204.5 3227042.7 3371206.9 2238928.6 3360700.7 1902029 2541137.7 1306901.6 1678112.5 2659906 3420273 3782623.4 3417690.7 2121946.4 2935028.6 3238675.7 3653113.6 2639529.1 2489015.4 4023567.7 2697870 1673283.2 3389578.4 3289291.7 3036018.6 2399514.9 1963750.8 2664119.3 2516804.2 3525226 2516776.6 2522432 2404830 1462058.8 3103182.2 3039553.4 1702816.2 3113926 3456914.5 2681637.1 3349794.1 3751051.6 2066770.4 3048454.1 3554707.2 3814475.1 3589623.6 3253459.2 3201503.7 3307297.1 2754743.5 3194299.4 2411237.2 3482114.6 94.5208_273.8 C18854 Flupropanate M+ACN+2H Unique NA 94.5208 273.8 4 94.5287_98.6 1191798.5 4069583.2 2706354.2 3719791.5 602849.2 644615.1 1423075.7 3066006.9 352779.2 1752636.4 3144142.7 416290.6 410616.2 0 5030284.3 205919.1 467008.1 3495007.1 1269614.9 641807.7 2079928 2178339.7 4204301.7 0 6813360.1 2323150.5 2639429.1 1826367.6 4154989.1 0 2431356 3438340.1 1558299.4 391862.5 0 1049491.2 1892684.5 0 626449.4 0 4098882.9 182354.4 1905481.3 2191986.6 373547 779036.9 477438.3 382520.6 1121103.4 1095634.3 3031153.7 3886948 3900674.8 4065695.5 0 0 581673.4 564180.5 0 0 429912.1 893786.5 2137975.2 1150012.5 684049.7 436068.8 0 0 252173.4 876004.3 0 3780437.6 363643.8 2692388.3 2413832.5 2633944.2 6490313.1 3456635.7 1534928 1230161.7 162628.4 785123.1 2393656.7 0 1605449.4 0 1692172.2 0 3250795.4 1643341.8 0 1204121.7 0 248788.1 1963150.3 7130820.4 1466043.8 1566924.2 1703850.1 2962926.3 3257043.5 2058806.3 2428775.3 3015504.1 2243557.9 0 4883646.4 596909.4 954804.4 1047338.5 1072969.2 841183.6 973552.9 920546.4 4756783.9 767124.1 714487.4 1838135.9 606430.6 705829.3 7924942.8 0 751744.2 2063800.6 853295.6 0 909704.5 606102.9 0 2816325.4 1825194.7 407764.9 2078896.8 860177.9 0 0 462041.8 5100157.2 2447332.3 990566.4 1964593.2 822144.5 847579.3 851458.9 899458.1 1148676.5 3420767.6 3306170.8 4713900.5 1948960.3 2132418.3 2906853.9 2082205.7 4436794.5 0 0 3019293.8 618202.4 0 701045 682173 899259.1 644809.6 675889.5 0 1086373.4 707617.6 640953.8 2743613 933939.6 922678.9 859833.8 912493.6 2593026.2 7772896.4 2054756.3 0 732957.9 903076.5 1811074.5 771209.5 0 2436731.3 0 757060.7 4038046.5 6014951 1120759.1 1227088.3 739548.9 765598.1 1624676.3 0 2087224.7 6047837.4 2541376.4 1533156.6 1085950.7 2638332 4015090.9 2010180.3 1979523.6 713401.1 3777066.2 946873.4 856191.6 5030654.2 1091044.5 747688.6 2427608 611506.3 491350.4 0 0 814506.4 2609253.8 579904.9 942183 402956 744193.4 690637.5 2503561.9 2993914 2833623.4 990774 1433568.3 0 0 0 0 4742720 0 0 0 75934.6 5047755.4 2245666.2 701749.9 0 0 0 34224.3 0 0 5860435.1 1082706.7 2999380.7 94.5287_98.6 C05571;C06607;C13695 Thiourocanic acid;Diethylthiophosphoric acid;DETP;ZAPA;(Z)-3-((Aminoiminomethyl)thio)-2-propenoic acid M+H+NH4;M+H+NH4;M+ACN+2H Multiple NA;InChIKey=PKUWKAXTAVNIJR-UHFFFAOYSA-N;NA 94.5287 98.6 4;4;4 94.5399_99.1 1057914.4 3152463.4 2252199.1 1802624.6 1123157.2 619377.6 949846 757522.6 1476786.7 880678.3 835745.7 1930327.7 680283.3 827085 838852.4 2981784.4 1015543.4 815753 3070537.4 0 3220032.2 362017.7 687293.2 682822.8 9256792.9 2059095 2398417.5 530971 752668.3 6642504.3 6289879.2 2819800.6 0 787406.1 4371708.3 2418734 853208.9 895433.5 621872 1325746.8 794849.3 947055 790664.9 1521983.4 1040690.1 1207109.1 1041422.8 727772.9 1380129.2 1671077.4 2470035.9 3814209.1 4577542.5 4675936.7 970259.6 1366307.4 949103.8 888219 796737.3 2435862.2 1361901.1 11198614 1070700.2 873326.1 1164903.8 826540.7 654613.6 930431.8 2891409.1 0 1717953.4 673533.6 936959 978576.8 4011205.5 3918931.6 944710.8 1449755.8 1155803.7 1031402.2 1616868.3 1652256.9 1213893.7 1048750.3 904393.3 933487.9 1712814 935568.9 964998.9 975226.8 900617 776600.2 0 1228566.8 1201476.5 823674.4 877785.2 2072261.8 2133886.5 3104007.5 2861204.4 2125308.5 1696496.5 888287 1024613.5 0 1115626.7 1418351 891636.2 2164117.5 2405568.8 801102.6 1176087.9 1051705.4 1058564.4 1034800.5 9236726.7 1275410.5 933803.9 1624281.5 1097680.3 0 3502602.5 1897824.9 805540.9 2105339.7 1033690 1009500.9 1382430.5 1345742.3 854871.5 1751396.8 951217 0 0 7811944.5 1077987.6 6248423.4 939943.8 1087728.6 941537.7 936466.9 1177697.2 4156742 1189170.2 1159630.3 3492429.3 2511477 4180071.9 2442003.1 4725418 771381.1 7664837.7 1568893.8 306588.3 318812.4 311838 570008.6 2312096.7 401899.7 6040122 1203534.7 749001.3 1077360.1 1421551 1027006.3 3382641.5 567629.1 1007354.3 1272604.8 625044.4 799821.3 1898355 2564251.5 872247.9 3754214.5 0 1070296.5 2828081.5 1436709 5812470.7 1422091.6 510630.5 0 823176.6 1905584.4 1106217.3 785475.5 1572904.3 1745796.4 674614.5 916053.7 1460687 1253025.1 943617.2 973646.3 1924135.9 1139984.4 3303653.6 4451839.5 3037866.9 2837486.7 711593 2238602.6 807374.6 2215478.5 3999188.3 1290836.4 1054444.6 1076822.8 1101414.1 1482976.9 0 535576.6 1212608.1 491485.7 1114447.4 1112015.4 467082.5 711769.7 718181.6 1801643 3334610.2 4346917.2 5350250.6 830518.5 491375.3 0 712716.1 2935064.6 3293502.4 0 867027.1 3640767.2 833872 94259.9 660976.9 6420313.9 3174613.4 0 723024.6 165323.1 911965.3 1949155.9 1441388.2 1746015.7 1072568.2 94.5399_99.1 C11072 THTA;2-Tetrahydrothiopheneacetic acid M+ACN+2H Unique NA 94.5399 99.1 4 94.5436_283.8 4769602.8 11199891.1 8404078.6 8396925.8 4151250.3 3479525.7 3966143 3320073.8 3532777.4 3480338.9 3124038.5 2872955.7 2426840.1 3306912.7 4006013 3559809.1 4009103.5 4106125.1 3952352.5 3155130.3 4239692.1 3992727.9 2974170 4085219.6 3842653.4 6690463.4 10059483.2 3400809.8 3639034.6 3832675.3 3984765.7 3057876.7 4584255 4331632.3 3257438.4 3575787.9 3571771.7 4265313.2 4183714.2 3192174.3 3319673.8 3432663.2 3499384.8 4349173.5 5065391.3 4254585.3 5578681.5 4409414.8 8207827.9 8333718.4 6268166.6 5092865.1 3615218.2 3325645 6617357.9 6211710.2 7540779 8749723.6 2650157.8 2698627.6 7379143.9 5438850.7 7306740.7 2358200.1 7021412.9 6038853.4 3828507.3 2512044.2 1269530.5 6705029.8 2635705.8 482670.6 3533632.5 2853767.7 0 3285571.9 3939379.4 7509012.1 3660684.6 2566086.3 3677488.8 6478254.8 6137929.9 5454745.7 2934045.1 3960091.1 2711002.6 3984311.6 4172147.6 3576687 4880780.3 1963733.7 1975673.1 2424046.1 4884529.5 4468632.3 3926606.7 2914811.1 3746319.9 2398951.4 2959547.1 3165594.4 2867134 4857977 4664621.8 1450214.7 5091194.9 2202284.4 4163857.1 6400335.5 4166545.8 3840731.7 1917624 3269194.5 3758426.4 5426206.6 4333639.8 3674339 4091664.6 4157586.4 3687292.7 5160901.9 3334691.2 2834020.7 3370698.4 2784613.8 2005384.7 6302524.8 2575464.4 3439600.3 1315558.3 3085439 3593779.7 4971189.9 1776342.4 2529896.3 5202374.7 3454883.1 7058722.3 9019088.9 5068579.6 4327792.2 4293852.4 2871663.4 4734404.1 8938007.2 5282446.8 5738531.2 4470566 5258584.4 3048269.3 4954341.9 2667007.1 4904177.3 2668568 1840052.9 4012885.7 5166285.8 1424710.1 3421481.4 4957928.2 2564877.8 3548162.6 3690914.1 2943749.1 7521274.2 5255308.9 1619706.3 6294091.3 4088970.2 5113078.8 6449354.8 5214123 4655505.7 4467585.2 5564324.8 6166730.5 3686122.4 4304956.1 7061293.1 5561857.3 1754046.2 4740949.7 4817853.1 3960945.3 1835307.5 3487927.4 0 5612257.3 1717559.8 5297261.5 3527073 5488181.9 5628346.3 1212294.5 4881654.2 2540777.3 2734897.7 3812489.4 3844208.6 3791711.1 3390419.5 5463142.7 0 4323184.8 5626512.1 4965861.1 7402693.9 7703014.3 3544032.6 7181677.7 6664082.4 3994064.6 2596009.8 2782285.5 6318383.3 2055925.6 4640150.8 4133764 3705156.6 2114121.3 5347424.6 2839832.6 3473264 1574855 2092672 1821177.3 5130478.7 4086114.5 5238111.1 4527201 3215939 1732543.1 3169859.1 3515318.3 1766160.9 5598680.4 4926835.2 5842348.2 1947796.7 2054386.6 2639624.3 5547447.8 3763848.3 4292887.9 4124836.8 4167343.4 94.5436_283.8 - - - - - 94.5436 283.8 4 94.546_101 605397398.5 1543322983 1151897138 1114744092 437350378.9 321707777.3 389008629.1 334812138.8 380894418.8 336667516.6 360870184.3 332864301.1 254748092.6 277578243.5 384562915 266650315 336392327.9 400127946.3 347483296.6 355776118.6 390399844.8 327768183.4 285393254.1 368235353.6 300648292.9 1225630745 1210958268 258042024.5 438281461.5 301205939.4 370129516.1 278785804 403247127 391280639.3 481231327 355122925.3 413510148.1 354555306 365218617.5 290643907.4 383219399.4 343461038.3 367948600.4 359387014.3 464511371.4 489490327.4 504587167.7 366831465.1 793361931.3 781185330.8 1630954553 1604906579 1566455889 1630968875 346085400.7 348591789.9 399272238.8 419786163.5 344603437.9 354236703 419345611.5 372843772.8 419218106.6 380853965.3 489463602.8 415339444.3 360633156.2 337843345.6 378847843.3 458936484.3 315013540.3 327871848 358707966 370972953.2 1228294607 1258579102 371759953.3 458928338.3 368634670 383872500.8 355422541.8 473901909 476606908.1 434431028.4 348931335.2 364416251.8 351400695.1 357910118.7 362719024.4 302321576.9 361938041.7 336091288.7 267606789.8 308738375 387381763 384394546.7 358049786.8 750986095.5 708291037.5 1154763938 1344358030 957160359.9 894408010.6 348889242.3 324895372.5 317098749.2 354844667 334460719.8 348621778.4 404505514.7 424956728.6 482366728.2 439665906.8 396431242 448184773.5 379953625.5 356976490.5 329042354.3 343140195.1 323810194.2 364023006.3 409617293.5 363420513.9 855433023.9 433668765.4 352493126 419882610.1 399611464.5 372668356.9 399166439.3 276075964.6 350160530.2 379521355.3 429901258.8 257978436.2 335938833.5 363649682 447837389.8 362608291.5 426252268.8 408715309 353989479.8 429728740.9 326416338.7 425369552.4 513566967.2 1249230470 1238262834 2143172041 1229747472 1509519851 217067757.3 235681609.9 242796800.6 286126880 221417395.6 234250349.6 378390878.5 270015086 308529221.4 312294456.2 387935758 293578888.6 321873448.6 290919390.5 576028572.4 323558807.8 360801720.2 488564759.8 413771808.9 424105817.1 493258046.2 359529636.2 1586617340 368481154.3 358046105.9 463383156.6 464089965.4 463775326.6 496653483.5 499577261.7 467871937 333601173.2 440210401.8 404829015.3 438185310.2 476844071.2 363697511.3 591211553.9 339697502.6 441435608.3 410130419 464178040.6 478382762.7 389937050.5 429097263 1010974331 519481872.8 1486063543 1565040678 1104883277 1031557675 488694806.4 372145087.7 478886537.3 513733836.7 389642210.3 421565295.7 456259797.6 361296317.7 479112793.5 422724174.6 133814650 425463823.3 399781709.5 445309206.3 413978190 450213564.9 268673884.9 377877648.6 395245307.6 403925395.5 1595875839 1529907290 426600652 451935120.6 389284538.7 380383611.6 317245899.2 353388112.8 396863035.3 227436638.4 316643165.6 349512522.1 265283162.9 292512760.8 443195092.2 476996268.2 333225416.4 300022304 267013014.9 245684471.8 378670222.4 593886643.3 530562923.1 716708143.6 325956137.7 94.546_101 C07569 Propylthiouracil M+H+NH4 Multiple InChIKey=KNAHARQHSZJURB-UHFFFAOYSA-N 94.546 101 4 94.546_290.6 60828664.1 131921042.9 109033388.6 0 51160870.4 38550284.1 70462019.2 62574251.6 40355339.6 40418006.7 45562374.6 0 54546413.9 40769167.4 38890763.7 44301059.1 0 52234972.9 48760342.5 43557610.9 49725164.2 31285453.8 45072031.4 69177845.3 40790670.7 65609068.8 91567204.7 36595717.6 53690669.6 46342742.6 43534122 48590425.6 57021470.1 54211819.9 74084868.3 52693818.7 70440602.3 49244864 54967853.9 0 69208663.7 51632170.6 54428078.7 52117459.2 56889610.6 61386370.8 67040132.5 56947527.3 0 105689115.4 75555364.9 63735986.6 52810733.5 48241148.8 62347659.4 64240705.9 101725225.5 87505529.9 62268083 27451217.8 73867606.6 46996630 85067270.9 38542205.7 99202967 48277326.4 73066719.4 79504381.3 81238591.5 47693847.2 42652266.8 53404828.4 92989532.2 61768525.7 53403836.2 38474347.6 79710212 73634935.1 0 70968864.1 40880856.7 0 55221456.1 0 52912633.2 10286754.4 34734304.1 47824233.7 51657569.3 42044494.2 48066214.5 50385788.7 34409342.6 42613380 30252377.8 41777938 41687981.5 47556135.2 37957856.4 0 40553596.4 34856598.8 47037238.1 0 51427882.2 44107673.7 0 36576815 33522228.4 42356293.4 23237441.5 74500981.2 40288014.9 68395884.6 0 38377383.4 70211123.7 47911353.8 51819126.9 36993137.7 43905639.4 0 58185040.5 0 63966301.3 47928452.1 38649334.2 105416008.4 0 54130922.4 32119109.5 42116183.1 0 0 20161289.5 52999926.2 32443855.1 74147269.4 80693821.5 59260933.7 95122214.2 66724671.2 0 75732367.6 86558488 72167616.8 58343269.6 61435187 45580941.7 48443920.8 34348347.2 79633303.1 62544681.9 104080952.9 29798252 41778576.7 107536337.2 54631632.2 59024863.9 41656384.8 0 64688736.9 61802425.6 44301576.9 50628080.4 75389186.4 62003987.3 57854790.1 74172053.7 65759463.5 40750466 0 48065026.2 21942639.9 49256290.5 58641118.8 51180705.3 58091120.3 48211722.1 68756607 66914754.3 53794375.9 52653824.1 6414313.2 53515778.6 40238126.7 61090251.8 41764908.7 51802141.7 60133772.1 60282525.3 41635955.8 56912578.2 62935289.9 5198939.4 49235851.7 48069071.4 33456225.4 46161365.4 45841563 44706710.4 46289049.1 72690844.5 118747691.6 70542565.8 66015840.7 84890132.4 34471373.1 46546610.5 60234095 71014550.5 67527469.2 13778123.4 64139312.4 40755488.5 65301384 55093373.7 67531531.1 51558018.6 56614084 51019381.2 34288714.5 26379311.7 33975055.4 63410697.5 58525704.5 41439655.7 61092502.9 17454888.7 35588274.7 58033702.7 44705256.9 0 53249228.6 42566569.6 54410587.7 75242303 74985196.4 37185922.3 52423460.7 45120142.9 0 35513626.3 62301389.2 53041068.3 52061368.5 49865638.3 94.546_290.6 C07569 Propylthiouracil M+H+NH4 Multiple InChIKey=KNAHARQHSZJURB-UHFFFAOYSA-N 94.546 290.6 4 94.5513_99 1342060.8 2981286.5 2136941.9 2105556.1 3121001.1 0 651793.4 4434118.8 684040.8 1897897.1 687280.5 2232331.1 937052.2 0 3560523.5 4300886.1 1849441.9 841754.1 1174680.7 427955.9 380980.4 352440.1 3209223.5 0 1751690.5 2287327.2 2401094.9 5927336.9 724448.9 2297714.4 684671.7 2329913.3 756399.4 998219.3 0 746912.5 927614.3 524832.7 482133.1 1450880.4 3198475.3 3987804.1 840422.4 7325382.8 1392710.3 2593633.4 766696.4 2517753.3 1047756 1565211.9 4214738.1 5039325.7 4102663.6 3790286.1 862627.5 0 0 1039212.9 0 0 873474.9 4952026.7 2462991.7 466132.6 1007961.5 1039625.1 0 0 3705187.9 0 0 0 1318344.4 1188005.5 4447006.9 4271486.2 836933.4 1558678.9 1744165.2 0 1560943.6 1226415.1 2716306.8 1504882 801330.9 880808.8 829574.4 920254.7 837775.3 2894425.6 1405821 8013940.5 0 2007482.7 1043598.1 693722.5 581832.8 2248234.7 1490130.8 2876364.7 3243821.3 2443129 1966830.7 0 805862.3 0 6617175.1 819267.5 1933618.2 1518236.7 776445.4 3267497.9 0 775570.8 2243176.8 0 0 4968550.5 973352.4 2338306.2 851359.4 0 4689691 2056051.9 952521.2 896271.2 967843.8 0 835758.8 1807453.2 2379046.5 1819682.4 7896234.7 1014983.5 0 840111.8 3526837.3 1122561.6 996712.4 1156234.9 695675.7 745168.4 1323858.4 1477177.6 1367458.3 0 3329202.1 2737031.4 3759373.4 1816040.7 2444750.3 2995012.2 2116379.8 0 0 737937.1 2874479 0 0 2499139.9 4745604.4 913387 0 2751999.9 711999.8 1159494.7 8825697.5 741263.3 1315917 1093701.6 613650.9 767280.2 4910766.2 4139679.7 1916114.8 1883791.7 1268831.4 3176081.5 909651.5 1191310.9 1500307.2 1111906.6 710397.5 1742689.4 801005.5 1551467.4 997159.8 837301.7 1186300.3 803316.5 971790.4 850317 0 1004204.9 5093358.2 2309962.5 1973927.4 2143812 2397704.6 4563860.3 4731269.7 2940686 989629.5 5603220.2 1044712.5 912076.7 625277.6 1302801 0 1072138.8 1125255.4 849306.6 0 0 1052156.5 1138290.2 1159475.3 1552162.1 3052969.5 1119725.3 752820.1 1973223.9 2879262.2 2963575.2 768836.1 1006495.7 3211068.5 5305265.6 789755.4 2702714.4 803615 1009061.7 0 0 650741.1 145808 4307200.5 931355.1 5340599.1 503320.3 2701620.7 3027041 937915.1 3627809.7 1288706 1653233.3 486376.1 94.5513_99 - - - - - 94.5513 99 4 94.5624_98.6 1124927.3 3299457.4 2128478.8 2219794.7 683821.4 0 689953.9 2343517.8 5744006.8 2275660.9 2421677.1 3818683.6 1687650.8 0 616101.5 790464.7 702568.8 1286398.2 381577.9 509771.6 475585.3 9448525.5 424021.1 862941 1453390.8 1613170.2 1946893.3 2435976.2 2368509.2 5249540.7 357632 6433380 0 0 4472431.6 3091636 1391783.9 0 590218.9 0 698134.9 380009.8 1429067.6 2708018.9 450894.8 1694357.9 840207.5 3362793.1 1795643 986140.2 2493895.7 4300434.2 3458276.6 3418547.5 0 0 0 320378.3 0 2428780.7 6529494.4 2212993.7 1131851.2 2936387 541876.6 188483.3 0 0 3775132.2 0 0 0 6276039.4 4743066.7 2488942 2472263.8 0 0 270963.5 0 1209446.4 572777.9 2795561.6 0 58242.4 0 4358627.4 0 4885.4 0 0 4080321.2 0 0 631897.7 0 255497.1 1501163.7 1291513.1 3217784 3315736.1 3213200.3 2481348.4 599684.6 516435.2 0 546408.6 504209.4 805921.5 1106636.1 733662.7 0 5875199.6 637389.3 814835.6 0 3663547.3 392111.8 491533.4 447835.6 1536388.7 0 6309684.1 2618011.2 999255.2 0 819081 333879.7 396405 2257611.3 3095683 4142294.4 585721.7 2418255.1 0 0 1911949.8 864752.6 5473750.3 1241207.1 800596.3 672995.1 700730.5 2734747.5 983872.4 1163977.5 3982509.5 3975167.8 5760976.4 1847754.5 2087594.6 5088281 408913.2 935891.6 0 0 2009109.7 1652354.4 0 872036.2 719592.2 2471442.2 0 10431862.2 0 1229773.7 589765.8 2606724.2 1004740.2 990909.5 1209051.3 944661 1131690 2706354.6 3242576.3 750696.3 0 6674098.6 1051106.4 4328791.1 868368.7 0 1519261.2 4444151.5 828308.2 0 1813482.1 878659.2 1147305.8 2594336.3 758228 786871.5 0 967688.6 1274378.9 1051673.3 2065606.5 1482483.4 2614966.9 3076050.4 1927600.9 2047677.1 982584.6 2199723.2 915597 1084875 4343129.6 0 807066.1 2809477.9 788182.4 825701.6 7220546.2 0 954934.4 1251245.8 1245616.3 1049121.8 748770.1 1088870.8 959438.4 2177590.3 2445297.8 2491286.1 3707530.6 743195.3 4081343.2 9792562.8 0 556855.8 4462950.3 0 0 0 0 458461.4 1711782 1722383.8 0 478670.5 0 0 0 2611656.7 861089.4 871455.5 1720240.8 94.5624_98.6 C03114;C10160 Dimethylbenzimidazole;56-Dimethylbenzimidazole;Myosmine M+ACN+2H;M+ACN+2H Multiple InChIKey=LJUQGASMPRMWIW-UHFFFAOYSA-N;InChIKey=DPNGWXJMIILTBS-UHFFFAOYSA-N 94.5624 98.6 4;4 94.5733_213.9 13986409.5 15750931.9 4828025.2 4983001.5 1848080 2434499 9180642.6 2822671.8 4386757.1 527859.5 1643838.5 826358.4 0 3307476 0 416159.2 514169.8 5456030.4 0 3019757.4 2301103.2 2025320.3 930983 4041964.6 3244808.6 3184597.4 4171958.3 1476892.8 4199391.4 3516847.1 4493742.7 6584053.2 0 3730100.4 7354168.3 2624029.6 2844523.1 3050720.9 8048983.6 2279345.2 784024.1 3026750.5 3121638.8 3896004.5 2875861.2 9242604.6 6539801.3 7817859.5 1342183.4 3364259.1 0 504701.8 817017.5 1480522.8 4309302.4 5805259.1 6012273.9 6705834.5 5296248 3614067 7953462.2 11246147.7 8736716.9 6427135.7 9612977.1 9590018.1 11363576.5 6879100.2 6965397.6 9363572.1 6793341.6 4872276.9 6534408 7644940.3 765339.5 341096.4 4110573.5 8730405.9 4828251.8 0 0 0 0 5441702.7 4398914 0 4123640.1 0 4053804.6 1066055 1902548.3 0 1888058.6 1849530.2 0 0 0 228008 209641.1 427594.1 592218 30634.5 612504.6 4117153.1 0 0 0 273015 93730.3 0 0 0 0 0 0 421361.2 0 224890 110280.6 0 244178.3 0 0 493200.7 0 0 0 3226055.2 6182739.4 8324965 4999229.6 2643329.7 6458865.1 0 3122609.7 4848079.5 7123408.3 0 6458030.3 5577314.1 5486822.9 3940730.7 4133810.6 4627381.9 7622689.9 14100205.3 3466006.9 3237928 1110519.6 3326163.9 699887.3 3226330 6046622.6 6121731.3 0 2265047 1979940.4 4222051.8 2288715 10434570 7112420.5 6723637.7 4084048.3 4898033.2 3116331.3 0 9056416 0 0 4559404.1 0 0 0 1670822.2 2324558.1 3676586.7 0 0 0 2092481.7 0 1225950.9 701548.3 997094.7 0 4642860.3 2234654.5 0 0 0 611416.3 0 0 0 1325649 0 1027187.5 1005100.7 1474190.9 2494591.3 2296634.3 2149502.8 0 2028341.7 0 2888736 0 0 2532209.2 2042273.1 1911402.2 0 2634313.7 0 0 2363076.5 2141399.2 0 0 0 0 0 2598201.1 2005878.3 0 0 0 2177801.1 0 0 1792738.2 0 2232025.7 1962735.3 0 8611609.8 1924631.9 7433604.8 4420351.2 11722074.4 0 0 0 3115135.6 2149762.1 2084346.6 4586026.2 94.5733_213.9 - - - - - 94.5733 213.9 4 94.5733_96.4 68214599.7 35131630.2 21443528.3 20728096.9 24951431.7 20791372.5 24522861.6 20276624.7 23346604.9 18389152.1 24585058.7 18147018.8 19035815.3 24435163.4 23094718.6 18377758.4 21191440.7 23606865 19621602.3 25319717 20732232.3 22390604.8 21149380.6 19618321.8 19534597.8 18506971.9 20955917.3 20882871.3 32614242.1 25522763.5 22519640.8 24081507.7 17512486.7 16893066.2 29884936 17839810.3 18101286.2 17880652.6 22659615.6 16697629.9 17065308.1 16826359.1 18306720.3 20396872.4 19597278.7 25056256.3 24227505.2 24926282.2 16390356 14670505.5 28713444.1 42149770.1 30028235.2 40371208.2 19159564.1 20463995.2 22617723.6 23131873.7 24577437.1 21327456.2 30563151.8 37120014.4 29605731.4 22909143.6 35174770 30957554.7 39938380.5 25493338.9 23646595.7 31172761.7 23932335.4 17617035.6 21604553.3 27950085.5 21656662.1 24153505.9 15659696.7 27868630.9 18855780.2 26389482.9 16886690.3 29587770.1 33875953.2 23615896.5 17926120.9 30468308.6 16943067.9 17338730.7 16579100.2 12528307.2 16140167.3 10337366.6 12102275.7 17873530 21610947.2 16268976.2 21664023.1 14180434.2 13562465.1 26990823.2 33641863.8 19269695.4 18980817.3 26183009.2 22256303.1 17099281.5 28278640.2 20602529.3 19265682.5 34160549.4 26538968.2 21882463.7 31162937.1 18555460 33022564.9 12559750.1 16692744 16236341.1 16471956.9 16255765.8 14568790.5 23196176.7 14386382.9 15709004.5 20487063 21897771.2 25693309.5 18487239.3 17648810.8 25640938.2 16279694.7 17929579.2 19943996.9 20668623.4 16549421 15498558.8 20121341.1 22694991 21140165.9 18147777.7 21479441.3 15657325.5 17424931.7 14936916.6 20467541.1 37234689.6 31343595.3 26943108.2 54425809.2 24038259.2 27164031.8 2812449.7 14321539.7 14491291.5 17203711.2 10110525.3 12774234.8 16355978.7 12299541.3 23380526.9 19110805.4 26118226.1 12936733.9 17406054.4 16678679.5 28985364.1 24164059.2 29158445.7 23164413.5 20846374.2 21619443.2 19335001 25049047.6 34582301.3 4978798.7 19365322.5 25988079.5 30762770 23700275.5 35419641.6 31445855.3 16992494.8 22539259.5 21580645 27991516.3 22219906.2 26466645.2 16471803.3 30120061 19316880.8 24385768.1 27546939.3 20976692.4 34818274.7 24174897.1 28456281.3 20400596.5 13647451.9 32874341.5 28664961.8 16881738.3 15911549.5 28496883.2 23948038.5 39109049 25994392.7 34942769.9 38415603.9 19771217.1 12913345.8 21888831 21101193 27641168.4 35145344.8 24458062.1 26274854.4 26156659 20575908.7 19723690.7 35124648.4 28784802.7 32588509.9 20701803.6 21753610 28779035.9 31319861.1 31355172.4 22368425.4 16701140.6 23559371.1 23975307.3 21339460.6 16693577.2 16060831.1 0 11192684.8 13098802.3 22760310.6 11470340.5 21440189.3 14742203.4 20973284.5 19461495.8 10856745.1 10143564.9 17388675.8 13656372.6 94.5733_96.4 - - - - - 94.5733 96.4 4 95.024_124.9 5833938.4 5089884.2 1919047.3 6041579.6 7709882.6 8010896.9 6258931.6 7726884.7 7287850.5 4979057 7360526.5 7759476.8 8342407.4 5514262 5410283.8 8084685.6 2127453.1 2692651.4 8407652 7197783.6 7275957.1 7215747.5 4638252.1 3881896.4 7164301.6 6151851.1 3746013.8 7061717.3 4447311 7500234.3 7687311.8 4884614.1 4366138.9 7788028.6 4838763.6 5183019.4 5404359.6 1913142.6 7409432.4 8931154.8 5149648.8 4802395.9 8464864.1 8260939.9 5150875.2 7457192.5 4745066.5 6377392.1 3805566.5 5401962.9 2074322.3 4237375.5 6831967.7 5105804.6 6108801.1 5735662.6 5378799 7783030.2 7644830.5 8146461.2 6676483.5 5173302.9 3356115.8 8251450.9 5622468.3 7870167.1 6016009.1 5174700.1 6085490.2 6018189.5 2947595.9 7977354.4 7567400.3 4714366.5 4351049.7 1994841.9 5517060.2 3344958.4 7617281.3 5538635.7 5538214.5 8741430.7 7540360.9 7862224.8 8134643.8 5189249.6 5256042.7 5361353.8 7032595.9 5768235.7 7966069 3139952.9 5579794.1 5625643.6 7508947.3 7626484.1 2561841.3 1988155.6 2226202.5 2743623.9 3021674.3 3446263.4 3142666.2 5250449.4 3986850.5 4177433.3 6379789.9 6905156.7 4847541.9 5538795.6 3961062 3869236.5 5181289.3 3247246 5466002.8 8173420.7 5356521.3 5472795.8 7518728 7869889.8 6187098.1 5520184.9 8455450.3 2773521.5 7534021.9 4755116.5 7194318.9 8581761.3 6307737.2 8551720 8509916.7 8481043.2 5581797.1 4631649.5 6835989.9 6934518 6116260.5 7635707.4 8138892.2 8195122.5 6517743.5 4880781.3 3337392.4 8512848.7 7892199.8 8405670.8 2794265.8 3623842.5 2955085.8 3823195.5 3199987.3 5802665.6 8546849.3 4263871.7 4329226.8 5773271.1 5848470.8 8113601.1 8061526 5730327.1 8489901.1 9328217.7 8375124 3879579.6 6097010.5 4410667.3 8072246.6 3188962.8 1008528.6 7561339.6 6137230.9 5649454.3 8599509.1 3485214.4 8535900.9 8312102.8 4679410.4 7766909.8 5280394.2 7975724.3 5710477.4 6284874.8 8152421 5199742 5694517.2 5285366.9 3054934.7 7800204.1 5647969.4 5508582.2 4098876.9 4348052.6 6570516.9 5653453.7 6756573.7 7951537.1 3922503 4073401.4 4082170 3356591.7 2351243.3 3682752.5 8171522.2 4584983.8 8377287.8 5747173.5 8451926.4 8623164.3 2391651.6 7255473.3 8227660.3 6410226.5 7812419.9 8185260.8 5786756.1 8431475.4 8040446.5 5021720.1 4861517.2 7178147.7 6755484 6258310.7 3282880.9 3545788.5 5822592.7 7951535.1 6988163.5 7811253 6540493.5 5616959.6 8025375.9 5772068.7 7140719.4 5318775.3 6561135 3197286.4 4373608.4 4244773.2 3468666.4 5099075 5966230.6 5177959.6 3834431.7 5821673.8 3096024.7 1679588.2 5947044 95.024_124.9 C04002;C04225;C06614;C06615;C11514;C11515;C16579;C20609 (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;trans-3-Chloroacrylic acid;cis-3-Chloroacrylic acid;(E)-3-(Methoxycarbonyl)pent-2-enedioate;(E)-2-(Methoxycarbonylmethyl)butenedioate;trans-Homoaconitate;(E)-124-But-1-enetricarboxylic acid;2-Chloroacrylate;2-Chloroacrylic acid M+2H;M+2H;M+2ACN+2H;M+2ACN+2H;M+2H;M+2H;M+2H;M+2ACN+2H Multiple NA;InChIKey=NUZLRKBHOBPTQV-ARJAWSKDSA-N;NA;NA;NA;NA;NA;NA 95.024 124.9 4;4;4;4;4;4;4;4 95.0268_98.7 1306343.7 3244558.5 2560056.2 2187847.3 982696.9 756124.2 786636.3 585112 999885.6 776528 1906069.4 738316.9 486087.8 2460828.4 697992.2 503392.4 780536.1 885660.5 667997.1 727178.9 1010455.8 516980.1 579872.7 704294.6 548547.1 2314534.9 2266076.2 3892426.4 638047.5 4242797.6 3699157.2 448591.3 2015269.2 602347.5 2205258.3 2078004.1 645350.3 395042.6 726066.7 548621.7 619495 725253.6 640143.2 535987.1 950632.4 939374.1 758629.5 593581.1 1520842.4 1262652 2960158.9 3931700.4 3498664 3392158.7 1110850.6 536158.8 715938.9 712168.2 432494.5 680207.3 719121.9 1682476.3 706516.7 897585.7 1365881.9 1559384.1 557913.4 1669696.6 476982.5 869264.3 504362.2 1129732.6 558337.7 1239751.3 2931805.7 2938864.3 588231.6 793136.2 4901061 678478 2325327.7 921923.8 898542.8 1013608.3 528083 1051181.5 447175.2 1264479.1 799734.4 1746743.8 637132.8 378288.7 266648.7 870973.1 1080276.1 689078.5 1246228.7 1820834.8 1854717.6 2738367.7 2932762.5 2035442.8 2432646.5 911051.3 578384.5 3118897.6 655426 652479.1 882031.8 917428.1 991943.2 958473.8 936341.3 824339.9 1032036.5 789981.4 713751.3 3333433.1 1370348.1 549959.4 748936 846234 2047888.8 1811500.2 789705.9 3643279.8 746478.6 745484.6 888816.9 727329 482769.8 618960 546772.4 745085.6 1865219 384466.3 767442.2 1209720.6 1117131.6 809396.1 730917.6 647837.6 799395.8 607312.9 799903.7 1005716.6 3559210.8 2942841.3 4718618.7 2068049 3280263.3 4866136 1608459.6 360368.1 2281883.2 282832.4 0 2320112 574488.5 2091939.4 2920354.2 586293.7 424226.9 592963.7 369760 1289891.9 1482938.8 681423.3 926189.8 809282.9 1036046.5 861469.9 568055.7 2930849.7 493272.3 435423 825340.7 1934951.8 762184.1 891303.5 505853.7 668902 3031328.6 777419.8 2227916.2 714172.6 762226.9 666290.5 1205321.7 667143 1124563.8 724124.2 740848.7 840834.2 693400.2 650024 2039939.4 1178360.2 2855118.2 2885927.7 1889926.2 1979747.6 1006106.3 718812.7 983113.6 942845.4 863277.4 814830.3 874376.5 723753.8 904834.5 692823.4 1311038.4 815684 863511.3 836968.7 774844.1 1067968.3 657985.5 952024.7 917563.8 976392 2600225.6 2371750 810587.3 777489.1 657934.2 717679 541106.1 657149.9 736389.7 2669357 527386.5 2181690.8 410070.1 1334558.1 3283594.2 710086.6 1826942.7 2352865.9 0 6012608.1 3107222.7 759640.8 862961.4 1166585.8 520117.5 95.0268_98.7 C06584;C14353 4-Chlorobiphenyl;1-Chloro-4-phenyl benzene;4-Monochloro-biphenyl;2-Chlorobiphenyl;2-Monochlorobiphenyl;PCB 1 M+2H;M+2H Multiple NA;NA 95.0268 98.7 4;4 95.038_99 835845.4 3455527.6 2114038.1 2776844.9 886565.9 4108031.7 486805.4 1724352.3 916094.3 544365.7 1212827.8 1579915.8 1638453.3 683048.8 4722967.2 687701.9 1656907.4 3028488 1787795.5 674469 954247.8 4790275.7 372171.7 1728937.6 441695.7 1971868.1 2424450.4 2511123.4 604343.6 0 5896105.9 1195907.7 497562.9 904558.4 1303700.1 979671.5 1244671 614420.3 613482.2 1402819.8 1188149.9 561321.3 1575238.1 574321.2 1758272.7 956076.9 1093881.6 1115162.9 1311133.9 1320601.3 2702035 4350966.8 3570779.3 3578986.3 645539 1648482.6 785443.6 2453156 872187.4 3797568.4 1282572.3 652312.3 895941.7 6341100.4 966583.9 1366877.9 824472 1345820.1 689335.2 867048.8 488389.2 788660.6 767039.7 815073.6 3542178 3703039.2 2183353.9 1100340.6 800206 847162 1052829.9 1178497.9 1199154.5 925888.4 752473.3 601372.8 550780.4 768677.2 2894345.1 3367405.5 852825.6 2127819.6 1698525.2 1194217.3 846685.1 705237.6 715096.9 1961484.1 1927632 2716385 3690716.6 2428061.6 2180837.3 0 1159418.3 796407 834538 581803.6 728595 4261028.3 2375218.7 890552.7 686907.6 1019843 2018933.7 2212258 680076.9 993971.8 1885703.3 394977.7 662403.5 0 1072308.5 1823094.7 1681972.4 1541831.7 1011534.2 4344659.9 691325.5 853264.5 950229.2 3577471.4 862306.8 964176.8 191736.5 1399214.6 928162.8 0 848463.8 1267025.5 821174.6 1405976.5 2721358.9 515416.9 979423.4 1226521.6 2477448.4 2335086.1 6260985.9 2305158.6 3033440.4 2333627.1 1628636.1 2111619.8 7262793.8 770992.7 530405.1 915209 603712.4 499227.2 874202.4 1736454.6 1999089.2 2087464.3 563510.2 3069749.7 597768.8 612704.7 2019197.9 4038350.8 502212.1 1208661.5 781918.9 2821214.2 923064.6 2783937.7 555182.5 1903399 784494.5 908559.3 843339.6 1073275.1 2728681.5 784559.9 2959463.4 1106003.4 1066525 619068.2 1051945.3 651685.3 2326858.5 896737.2 803383 891716.4 863777.6 828254.2 1648914.6 3023866.9 2642986.4 2479962 1941835.3 1821898.3 1133317.3 6671267.5 1048951.8 1099317.6 2363629.7 996294.8 1108704.6 1056259.7 994163.4 995165.6 1094899.1 711036.9 1089405 1107621.9 847190 1033093 1019309.7 732819.5 2185271.1 0 3072810.1 3034645 959215.4 1010558.7 660476.5 1317519.3 2108262.7 1107108.3 5975084.5 1273999.5 1920159.3 1576700.1 512543.7 726144.4 3157585.5 866855.8 3012254.8 423079.8 0 0 1171113.1 1124544.1 1160677.7 1678179.3 959230.1 95.038_99 C03173;C14412 S-Methylthioglycolate;(Methylthio)acetic acid;4-Toluenesulfonamide M+2ACN+2H;M+H+NH4 Multiple InChIKey=HZYCAKGEXXKCDM-UHFFFAOYSA-N;NA 95.038 99 4;4 95.0438_103 436697176.9 1113743248 838601891.7 810796135.4 323315070.7 229522779.5 274706186.1 242518101.3 274854308.4 243162143.1 258120744.7 245203066.3 197759186.2 198270719.6 279969442 206519969.3 250695672.5 292480709 244139683 255140601.2 295857394.1 245443623.8 214115826.5 272566971.3 224703904.7 897730156.6 873792482.9 190360332.7 358668181.6 236490698.1 257891145.5 213394551.4 317467781.7 281434944.7 369453527.8 268784371.6 296151740.8 260611044.9 295127412.5 212677044.5 276895940 259269979.1 286413933.4 265093232.3 342574918.6 380864595.5 370714828.5 290608220 567957240.8 570490167.4 1187222260 1182578903 1168489237 1142307243 252155309.8 249368638.6 294115490.5 321518877.5 258161160.9 264981959.3 311994703.1 280359128.1 324171537.1 280630911.5 367134893.1 309592774.8 270349814.8 257102097.9 282322024.9 335402447.7 231445801.1 239616088.7 269648310.5 279872997.2 886602756.3 918842121.9 271834667.5 338837906.8 289383834.8 295171432 273700378.6 363802107.2 385470861.7 325435133.6 255080619.7 278892834.5 251870933.9 264392521.1 267134864.7 219854595.7 271170798.6 237985495.6 196306959.8 229332154.1 298135189 292854029.5 266984776.6 552942224.8 525072371.1 798345126.4 969674865.4 693086516.2 695624580 258406357.9 242673694.1 238345232 281712687.3 255738758.8 258478773.6 300245793.6 332550114.5 353804282.5 330402577.7 310007525.8 307894070.3 284127025.8 254333344.6 236880024.7 262298254.7 238141767.8 276994930.9 310302971.4 265292371.5 644560149.3 306302844.2 263610052.5 325525543.8 292068826.2 269600347.7 288920334.5 194715302.2 260651421.9 282642646.4 316683244.5 189994864 229030548.5 263145788.7 348515403.5 240368397.9 321407653.3 293792490.6 255679235.4 318644971.3 218848854 319419390.3 387235008.2 935828932.4 884245537.1 1511071412 785394491.6 1084840940 164218265.3 177506297.6 168586119.8 224841239.5 166124573.7 183574946.8 268382978 209506704.5 256715666.2 250082732.1 299993481 207393027.2 239329148.2 208421912 429764157.9 221589868.6 270180618.8 365873287.8 323927677.3 319838111.1 355185254.2 257236568.9 1266619143 240292380.1 275478090.6 337320125.5 320992563.8 353933368.7 355892684.2 385101054.5 380626724.2 231221486.1 306111467.4 322801280.6 302506227.3 356734076.7 277226517.7 443187987.2 270464503.9 324567800.3 315785032.4 315877156.9 334470083.8 314698263.5 341713383.9 690084061.5 360509643 1118252818 1193167072 851073034.9 794101458.2 351081477.3 253097086.7 393800343.4 408588305 297202848.7 325663905.9 372011348.1 266645129 332851449 370774134.2 100641134.4 318032417.9 334440902.8 360414315.3 301109188.4 351410292.9 202015328.2 294296367.3 287732213 303407052.8 987988572 1098881621 365753880.8 314985459 252943463.6 239568143.2 237076960.2 278000386.1 252352373.4 166386350.7 251325521.5 250677039.9 196176039.8 223689499.3 336267686.4 429879714 211869114.3 220424844.4 198505747.7 168290694.8 237358858.6 412278963.2 369631979 549591780.7 225385289 95.0438_103 - - - - - 95.0438 103 4 95.0471_282.7 3165637.9 9809941.6 6600410.8 6749013.8 3046743.4 2592217.4 3087846.4 2921230.6 2965901.4 2801376.9 2963096.5 2558400.5 2554842.2 2481977.2 3160184.1 2304821.3 2994548.5 3142974.8 2349371.1 2587432 2978704.8 2659249.7 2969718.9 3025091.9 2393946.8 5065395 6008418.4 2771177.2 3334023 2859102.5 3196815.1 2777306.1 2836285.5 3789798.7 3339865.9 3307619.1 3447544.2 3251331.2 3393517.3 2729076.4 2573789.5 2478876.8 3537441.4 3251073.2 4105292.4 3913995.3 4179972 3050526.2 3826540.3 5571292.3 4847785.6 5335216.4 2519616.4 3614396.7 4438675.8 4984162.5 4845779.5 6455699.9 4880338.4 1985873.8 4665332.4 4200833 4379080.3 3569859.9 5890724.8 2121344.7 3588905.3 3137630.6 2582978.5 5289105.2 1495889.4 2002174 5175595.2 3172836.1 2662724.7 2428547.8 1889108.3 5157148.4 3598198.5 2747751.7 3970224.6 4305568.7 3989115.7 3680275.3 2743312.7 3783151.8 1446849.7 2102513 1873297.2 1145304.1 2497612.9 2008430.4 1582639.9 2625905 3682517.4 943770.3 1989467.6 1604805.2 2289295.9 2219611.4 2875541.5 3252307 1754670.6 1976227.8 759615 2398885.2 3726221.5 3740330 2192564.6 2703270.4 4057342.4 3331994 3641720.2 3068078.4 3311454.1 3821172.6 2861206 3641599.5 519742 3694726.7 1649149.4 1966092.8 2673954.4 2426380.5 4163025.6 3066749 3928976.4 2926836.1 3178567.3 2919532.3 3045918.7 2561165.6 1763518.4 1749174.8 3353785.7 2715495.6 3165221.9 4660523.9 6054472.1 4383995.7 6288149.7 1089632.1 3532677.3 1110796.3 3737186.3 6506926.5 3041961.5 4751087.7 3341591.3 3578223.8 3798188.3 2096341.8 3496786 4046169.1 3448399.7 0 3636233.9 4480725.3 2559882.9 2745237.9 2273770 3400541.3 1799879 4013754.5 3466590.9 5181110.9 1324065.7 1737056.1 5350231.3 5193927.6 2790740.6 2179104.1 973806.4 3794918.4 2257518.9 4586249.6 4971969.1 2152593.5 2409130.5 2562449.1 3129391.3 3944696.9 2551833.2 3275206.3 3363293.4 1974097.7 4124750.6 3562605.3 5315691.3 3913335.9 1222286.2 1796294.5 4063826.5 2858540 3300632.9 4417931.2 2462050.8 2623035.5 3294698 2366808.4 1989422.9 3122214.7 3349061 757672.3 1852059.3 4085923.9 3498936 2976242.4 4590257.2 4292069.2 5286951.6 3583353.7 1543072.5 2494808.5 4026529 3465869.7 2624254.1 4015393.9 2919855.7 3610108 1945867.1 4518854.7 2277794 1992662 4261352.7 4325581.7 642802.6 4189278.2 3361858.9 3897021.9 3318390.4 1843411.8 3016171.7 2846908 1171971.2 3427950 3181070.2 5150821.4 3815195.2 3540147.8 2963609.4 3350654 4856271.6 2831944 3610419.1 3564432 1627520.1 95.0471_282.7 C00258;C01412;C02845;C03972;C12108;C17356;C19237 D-Glycerate;Glycerate;(R)-Glycerate;Glyceric acid;Butanal;Butyraldehyde;Methyl ethyl ketone;Ethyl methyl ketone;2-Butanone;Butan-2-one;MEK;2345-Tetrahydrodipicolinate;delta1-Piperidine-26-dicarboxylate;L-2345-Tetrahydrodipicolinate;(S)-2345-Tetrahydropyridine-26-dicarboxylate;5-Amino-5-deoxy-3-dehydroshikimate;AminoDHS;5-Deoxy-5-amino-3-dehydroshikimic acid;2-Formyloxymethylclavam;12-Epoxybutane;1-Butene oxide M+2ACN+2H;M+Na;M+Na;M+H+NH4;M+H+NH4;M+H+NH4;M+Na Multiple InChIKey=RBNPOMFGQQGHHO-UWTATZPHSA-N;InChIKey=ZTQSAGDEMFDKMZ-UHFFFAOYSA-N;InChIKey=ZWEHNKRNPOVVGH-UHFFFAOYSA-N;InChIKey=CXMBCXQHOXUCEO-UHFFFAOYSA-N;NA;NA;NA 95.0471 282.7 4;4;4;4;4;4;4 95.0484_98.6 9717417.5 27854855.9 20805957 22700098.4 5986269 4755294 5906879.7 4215786.2 6024915 5266764.1 5172691.6 4990792.2 4070687.1 4913940.9 7874943.9 3966881.1 5390264.9 0 5374532.7 5496112 7190213.1 4499229.5 0 5909019.4 4166685.9 0 18609073.9 5344349.9 6272712.8 0 4607184.4 3932328.2 0 0 8129674.4 0 8150391.1 5998384.2 6103056.4 3823180.5 0 4892331.7 0 5667817.6 7244686.7 7791958.4 13232484.6 0 13715340.4 12415220.8 0 27220836.8 27834590.9 0 0 5765101.6 0 6187154.4 4805754.6 6441631.4 7046671.9 5485103.7 6328108.7 5656482.6 7602749.2 6457496.7 5435840.3 5039442.8 6263683 7465019.1 4544520.9 6151651 5216246 5728030.9 22460462.3 21619867.2 5476893.8 6666173.1 0 5862493.6 0 7122444.7 7986711.7 6542284.3 5872110.6 0 5152502.8 5973737.7 5630086.4 4279505.8 5640821.7 0 3519572 4755391.9 5781292.8 5502858.1 5869459.4 14034367.5 12988931.1 19662848.2 21178811 15417012.3 14601940.5 5098300.2 5131630.8 4684081 5634248.2 6011469.9 5490712 6452585.3 6419732.1 0 5975022.5 6434205.9 0 5780379.8 6214366.4 5919113.1 5458838.6 0 6144418.3 7048931.6 5578925.1 0 6350085.4 5360187.7 6027618.7 0 5643604.3 6343549 4031379.9 0 5454987 6614363.3 0 5106212.4 5436764.8 7562203.3 5413723.8 0 6524145 5502200.4 6648776.3 5072024.9 7344629.4 0 20570785.3 22027884.9 33243264.3 0 28596971.1 0 2349168.8 3278118.6 2735314.7 2866659.5 3005393 5199135 4491507.4 0 0 7911470.1 5321793.4 3494138.2 4537700.5 11182978.2 0 0 0 0 6202160.6 9689936.6 0 0 0 0 9331684.5 0 6304749.1 5980186.2 9929996.9 9975792.7 3856194.4 6526253.4 8483061.3 6575983.5 8930034.4 5561309.9 10799504.5 6824645.1 5760444.4 6767007.2 7830464.7 10109412.1 7672029.3 8130193.8 19604949.5 11088592.3 0 25823533.2 17876058 0 8182634.5 5569766.7 7963121.1 7536672.3 0 6822516.6 5869974 4868313.3 0 7189439.5 1523215.9 5247991.4 0 5425693.9 6152059.6 6759687.6 4438891.5 6179449.4 0 0 0 25393855 0 6792082 6184595 0 5543073.7 0 0 3893834.1 5376542 6054556.9 0 0 0 7418410 4622674.9 0 3721942.4 0 6478741.9 9470232.3 0 12541733 0 95.0484_98.6 C00146;C01782;C15584 Phenol;Benzenol;Hydroxybenzene;Phenic acid;Phenylic acid;Arene oxide;Phenol M+H;M+H;M+H Multiple InChIKey=ISWSIDIOOBJBQZ-UHFFFAOYSA-N;NA;NA 95.0484 98.6 3;3;3 95.0491_26.4 449849.1 0 376552.1 458204.4 1479899.6 471964.2 976373.5 1206956.3 0 0 3650053.5 617365 0 0 0 875832.3 0 0 474300.3 418550.9 0 596774.1 0 463277.4 0 0 0 0 430930.4 2785522.8 464935 474262.9 0 1044529.1 0 0 0 755680.1 0 535899.4 0 0 0 2350066.6 1558196.5 1627572.1 940898.6 1763518.2 0 0 0 894944.9 0 0 0 0 0 260965.2 0 0 0 0 0 0 889336.9 166060.2 0 1092229 0 0 203650.3 0 0 0 0 0 695247.1 1408735.6 0 330468.8 0 888369.5 0 966734.8 0 1700279.4 0 0 0 1316073.2 0 0 1236945 0 0 1832938.8 0 0 0 0 0 0 0 1659140.6 0 3439509.7 1090683.7 0 0 272108.8 0 0 0 881205.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 918836.4 0 666562.1 0 1925188.6 289745.1 0 0 384957.9 1336092.9 798369.9 2032250.8 0 265615.3 0 996220.3 1390458.7 0 522662.7 0 0 0 0 734418.5 471811.1 506079.3 1766286.7 224818.7 257418.2 0 0 0 0 1064248 0 674895.1 208957.5 0 0 0 2080779.8 0 1493372.3 0 0 0 0 0 0 1352556.1 0 218275.2 0 0 1778696.9 956065.1 1404237.5 0 1355191.8 300793.4 1409256.8 0 0 662716.9 277981.6 0 0 675918.8 3451341.4 0 0 2243451.3 201341.3 0 0 190368.2 293736 273364.8 0 2017072.9 0 0 0 1331121.2 921068.4 2611403 1005823.6 878699.5 348187.3 0 293717.4 0 0 0 0 0 0 0 2005574.8 1504703.8 946043.1 0 0 300280.7 1693789.5 2152441.1 0 652610.7 1060524.2 0 0 0 195445.2 0 443492 0 0 0 0 95.0491_26.4 C00146;C01782;C15584 Phenol;Benzenol;Hydroxybenzene;Phenic acid;Phenylic acid;Arene oxide;Phenol M+H;M+H;M+H Multiple InChIKey=ISWSIDIOOBJBQZ-UHFFFAOYSA-N;NA;NA 95.0491 26.4 3;3;3 95.0603_230.5 4873782 3469402 1441877.4 3632794 1616041.2 2178438.2 3115862.1 3450536.1 6096985.1 4024336.4 3462139.8 2795459.7 2649814.9 3752577.6 4619685.9 3708903.9 4074310.6 5281739.1 4312617.2 5143326 2914757.3 5942953.8 3551557.1 5558210.3 3539245.2 2457551.2 728342.5 4937988.2 6585689.2 7918213.7 6201108.7 8105788.2 5708676 5620248.4 7349113.5 4709313.5 3674368.7 5529537.2 6439093 3861961 4249466.8 6762323.1 3277908.5 3237304.4 6019002.1 4257225.4 2441757.2 5546430.6 3181319.6 1839939.8 2427300.4 6873640.6 3790267.6 3446301.7 2053418.2 6908749.4 8747386.4 2778416.5 2515485.6 3344507.9 3332711.6 3706482.4 3331165.4 4919975.8 1259056 2812568.5 4324393.5 7937110.7 5437176.3 4072072.3 4194903.1 2600172.6 2895883 3277948.4 6668854.5 3805826.3 4413801.9 4162825.8 1469703.9 3276492.3 4103992.4 3529806.8 2417249.5 2121987.7 1858937.9 3064408.5 2365050.6 2941044.9 4285945.5 2488681.4 3665006.8 2882764.5 1230335.7 2505683.9 3213503.2 3506273.7 2042383.2 1711049.7 3492905.6 5121394 5345391.6 5284289.2 2816256.1 3334201.7 3872183.3 824552.7 1174019.2 2586279.4 4515615.8 2453620.5 1376670.9 2340023.8 1698236.7 3365221.3 2000695.6 4479733.9 4051678.6 2868369 3778266.1 3864077.7 2649309.9 3825709 4743392.1 5074878.6 2529134.5 3311497.1 991016.7 4687217 4027021.7 2329525.6 3365458.2 4221419.5 2112634.2 5159095.6 3957603.7 3243978 2411903.2 2359419.4 9214610.4 2551970.2 5319188.6 4696925 3446118.3 4755189.1 3237389.4 4734093 4182545.1 2986759.1 3721774.1 2091536.9 3749689.4 2744221 1725506.3 3277063.2 3820156.2 450420.5 4179970 5362544.6 3348552.3 4957274.4 3257092.2 2695994.7 843071.3 4887984.8 5589570.3 5742344.6 4153539.3 5317161.2 4322713 1173775.7 4110842.3 4048193.2 5825237.7 3916527 3656797.9 2074244 6596095.2 4954126 5061857.1 3141288.6 4178273.1 2834197.9 740762.8 4302228.8 4754551 4213661 2697856.5 4033112.3 2184346.6 2727890.5 2292534.5 2183370.1 5094957.8 1675853.3 2353819.3 3826064.5 5470371.6 2979626 5539951.4 4398936.7 7022370.4 6141577.8 2991123.8 2837799.4 7477170.1 1970241.5 2537932.9 2903446.6 3063280 4841869.3 166176.5 1503177.1 4620122.4 5554724.3 1915167.3 3968109.1 4480384.1 1363537.9 3510111.6 2339200.8 5226736.2 4271531.9 4429129.2 5536372.4 3968740.8 4328880.6 3930391.3 3878983.4 947120.2 5228910.7 2786008.1 2521469.6 3550069.4 1784439.4 3387868.2 5044810 4558950.3 3379569 4315062.6 2759147.2 4934185.7 1510649.5 3572111 4215893.5 1911796.2 3832543.4 3053771.4 95.0603_230.5 C01998;C08261;C17878 Acrylonitrile;Propenenitrile;Vinyl cyanide;Azelaic acid;Nonanedioic acid;17-Heptanedicarboxylic acid;Eucommiol M+ACN+H;M+2H;M+2H Multiple NA;InChIKey=BDJRBEYXGGNYIS-UHFFFAOYSA-N;NA 95.0603 230.5 4;4;4 95.0604_17.5 1414639 1052438 799650.8 802676.3 648132.5 609040.8 637526.7 617324.8 663758.9 669505.5 647155.4 644654.1 731787.8 765646.1 610833.1 679938 656061.2 653250.5 723986.8 637407.2 623962.4 617307.9 638229.3 565276.6 605795.4 740643.4 513305.2 552076.2 539551.9 641580 735083.4 608426.2 834636.9 617509.8 537170.1 664491.6 743810.2 585011.5 643859.6 664195.4 687796.9 572335.3 663351.7 654334.7 574882.8 701050.9 559975.7 628814.8 703212.1 628458.9 673330 704493.6 1250430.9 664507.2 604121.4 646919.4 654168.2 692143.6 620992.1 648879 603555 631652.2 668448 746384.1 664706.7 671934.9 626336.8 641429.7 659851.6 646220.9 653696.7 574540 519567 540479.2 580515.2 676279.2 522658.6 569034.7 564410.5 637586.2 954337.8 703012.5 629676.3 649418.4 606176.4 567689.5 650328.3 633864.8 564487.9 587539.4 616745.1 1257668 605383.8 580456 579370.8 602729.1 672494.5 644429.1 623816.4 582401.5 632861.6 642306 563468.6 540817.1 537455.1 670855.4 642394.4 711800.8 643395 551453.2 639808 636900.3 645699.3 648119.7 608637.1 753253.9 819599.8 481119.7 658949.3 568509.6 602056.6 722446 623543.5 579989.2 602831.8 682351.4 713001.1 807854 639180.9 527887.6 530176.1 587906.6 739170.3 949726.2 526021.3 662303.9 619612 1315721.8 544820.4 562225.6 659461.7 557816.8 690019.7 618927.7 607920.3 540339.4 720274.7 624455.2 704614.8 870851.3 780604.3 705458.4 488289.9 457242.2 903337.6 537833.1 495641.9 792040.3 640173.4 819182.9 628690.5 607165.3 654891.2 731537 580703.5 547755.8 633275.9 724795.5 614304.5 553783.2 729772.5 753724.4 661781.2 1029251 500510.8 394519 547588.4 522448.5 609368.8 559303.4 598173.5 663006 569587.9 618203.2 558454.3 715720.4 663954.8 766254.2 696002.6 503543.9 557145.8 717841.2 729119.8 907270.2 690452 687267.4 720160.3 591870 715682 918863.8 577019.1 700671.3 554081.2 774075 629306.4 625160.8 676414.5 591747 540813.1 601683.7 661388.9 852822.5 522278.2 1005818.9 728662.9 470102.9 487245.4 513617.5 598715 657225.9 759926.2 578380.8 606015.5 900122 497932.4 467816.3 613961 470560.8 657388 639257.6 701610.1 728127.6 851674.4 621589.4 618653.5 496654.9 763954.5 756548.7 792075.5 815412.2 638445.2 525533.5 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2887108.4 1231089.2 4043488.3 2516598.6 3810627.3 3945432.8 3655240.1 2432688.4 4925996.2 3826477.5 4007357.9 3432616.1 5014585.7 5141144.1 3572465.8 4354704.8 1912952.7 3613884.6 1754367.5 2672150.7 3894966.5 1872847.2 3246516.6 5662337.9 3032658.3 3617985.1 5096578.9 4683018.7 1740699.9 812058.9 4251682.7 2860752.6 3204843.3 2617841.4 1327442.7 4619356.8 4513436.7 3726040.2 6702440.9 3732574.3 6358402.3 1578039 4005044.8 4133197.9 7296166.6 5419852.2 4569738.9 3106441.3 3031736 3999472 3943516.7 3764978 4345266.1 648637.5 3009292.4 2460978.2 1550037.8 3093729.3 522657.9 4657555.3 5211496.6 3214264.4 4970060.4 2008266.3 6565158.8 1413849.9 3224264.9 4925874.2 1990808.6 3100792.9 6530169.6 3111893.2 4537397.3 3607186.2 2833744.2 3973848 4784458.1 3556011.3 5227588 5543072 5533527.9 2989616.6 5010185 3708166.3 3470574.7 3008525.3 3162542.1 2986644.5 2117153.1 5367545.1 3204423.3 5514272.8 5218079.5 3631367.9 4195725.8 3066255 2733130.2 3314164.7 3830384.7 3177260.6 3046273.3 5066197.4 1434565.2 5737831 5277630.8 3181125.6 4545721.2 4866359.6 2050739.1 5901028 5027848.9 2359394.9 3888804.7 3930937.6 5919840.8 4178517.6 4862072.3 3946659.2 4289433.4 2239954.8 3535305 1743653.3 1134000.8 5443996.4 3841158.7 4461887 4314167.3 3599935.8 2526067.5 3364195.7 3265669.8 2872103.9 3434891.5 2780198 3017157.8 4619257.7 7011855.8 1895315.4 3134798.4 2262258.6 3680001.1 3242416.6 4016124.9 3714853 3324078.1 1012084.1 95.5455_282.5 C03140;C05565;C13739 N-Amidino-L-glutamate;Hydantoin-5-propionate;Hydantoin-propionate;(R)-AMAA;(R)-2-Amino-2-(3-hydroxy-5-methyl-4-isoxazolyl)acetic acid M+2H;M+H+NH4;M+H+NH4 Multiple NA;InChIKey=VWFWNXQAMGDPGG-UHFFFAOYSA-N;NA 95.5455 282.5 4;4;4 95.5488_99.1 1568101.7 2475511.7 1676116.7 1955908.6 1388187.1 2294094.3 912553.6 0 950529.2 0 2073854.4 676975.4 1782150.5 228339.7 860455.3 407940.8 1716377.3 883602.9 563402.4 983046.1 968738.7 2258378.7 2124844.6 714559.9 0 2467240 2005981.4 0 2104903.9 1147156.1 757568.5 1440235.6 2995327.3 1009372.3 0 1293416.3 1921406.6 4101271.7 1530421.5 1305084.3 928183.5 4625847.9 641506.3 785687.7 459355.8 979103.9 1961969.4 586138.6 1658880.8 1505001.1 3005650.7 4393224.4 3778392.7 2741973.9 793694 1382026.8 936812 913690.5 3001098.5 1361885.2 861508.7 0 1398197.4 1206578 1074850 895431.1 2076235.3 749435.7 1037339.4 1726240 1360991.2 1098075 1133624.1 1451251.6 2627428.4 4095082.5 0 1194188.5 1096656 762615.8 799892.1 1040073.7 1455979.4 1026725.4 889568.4 1266309.7 0 927785.7 930119.1 720567.2 3409353.3 919857.3 1734353.5 875543 0 1086661.6 947291.7 2380243.7 1816964 3646420.8 3048857.9 3379515.1 2334726.6 1134488.6 712819.3 3210306.9 669442.5 631266.6 1326274.3 2079797.6 1112882.7 1036026.1 1244655.2 834170.6 1279757.9 0 1493355.4 641448.5 832145.9 1895545.5 1181699 1367586.8 807061.9 1894963.7 953776.3 878924.1 1197806 2308647.7 2604944.1 3406387.8 0 3678396.8 957274.7 976907.1 1147005.5 0 1812320.8 1203482.6 525416.7 951127.1 978047 796905.6 1597238.5 652877.5 745464.8 949809 4099134.7 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854496.3 791587.9 778475 832241.5 1483116.1 531025.7 2634509.3 1334438.4 550163.4 856871.5 993657.9 687174.5 2097458.2 792319.6 725883.2 1130910.3 762044.9 679549.3 637815.4 864828 801175.6 613170.2 1066131.5 1728880.6 833176.7 756249 1113601.1 475308.9 972391.2 702348.9 785653.3 858285.7 508291.9 655926.4 1075385.8 3158218.5 2629099.4 4883135.1 1818221.3 2471207.5 2466210.3 1552918.4 2948837.4 1640020.2 448475 707767.3 311480.5 2663463.7 184691.2 1960146.4 721624.3 245776.6 2822061.7 3442425.3 745871.6 270341.7 941833.8 660088.6 669813.1 531136.8 1713783.8 1332759.5 2311772.1 1181616.8 1083381.8 3092621.1 3589176 659406.3 1388011.5 890065.9 832748.9 919689 565433.4 571623.6 524403.2 496947.9 741931 910410.1 1388651.2 965960.5 777683.1 926508.6 538528.3 1148048.1 2637031 1763263.8 1383170.7 2209742.4 2854395.4 1788966.4 1793169.1 1166091.3 670891.1 885028.9 863898.2 790289.3 777683.4 1095910.5 1317551.2 864232.9 884149.9 2941651.5 783228.4 905589.9 937413.1 710030.7 763341.8 757502.8 974143.7 734412.9 1019027.2 2543266.3 2294890.2 1034768.4 827780.5 2227630.5 782853.7 779679.4 1076942.5 786163.5 772307.1 669710.7 801637.5 1347924 1911904.3 2383983.6 889783 889446.1 1118412.2 981004.7 5894872.6 779129.5 812359.7 1126695.6 1360625 1719830.5 97.0009_98.8 - - - - - 97.0009 98.8 4 97.0284_227.9 1038015.8 860914.1 717707.2 436698.3 619957.2 438241.4 470656.7 598548.6 879615.7 410340 752411.8 742175.6 513607.3 639421.6 742155.1 957717.9 893448.6 810806.1 1008066.5 882553.1 500072.5 919831.9 832129.3 741322.6 444544.3 1088653.3 368609.7 698200.8 1168674.3 626009 611219.7 489374.6 725779.4 520311.7 929625.7 714545.9 831632.6 618279.4 990908.2 623309.8 948223.6 321785.5 1052569 1006798.2 854483.1 1102644.9 516201.3 701533.3 900730.1 913208.6 1136722.2 825851.8 1358574.9 896483.4 433888.1 505451.7 859256.5 639155.9 816000.9 426954.7 1017773.4 667281.9 833645.4 838951.3 371146 1036423.9 709415.3 419039.8 1250509.1 870201.5 824936.8 598034 904957.4 472618.8 636596.4 732911.5 519631.7 738040.7 1049713.3 637800.3 360210 963526.1 1087149.7 542168.1 820410.7 664886.7 728692.6 483752.3 992061.5 646425.9 738951 998510 606826.7 726115.4 728750.1 799295.4 934447 916025.4 595964.3 948374.5 1223759.9 1001007.2 858668.9 614619.8 939461.6 678316 494413.9 725070.4 493171.6 650661.8 1018272.5 736190.7 631924.3 849154.9 639819.8 1004529.5 844353.9 539651.8 903941.8 531907.2 745645.6 1166177.9 247464.2 1121317.7 708670.3 714096.1 688777.1 594852.7 773184.9 781588.8 754162.1 918095.3 491953.6 881742.9 685141.8 653807.4 639352.2 915491.2 464065.4 769919.7 664680.2 854413.5 887520.8 560421.2 987002 367987.2 712625 765048.8 1438911.7 1195843.1 1014048 530356.3 923167.2 791141.6 570452.3 728114.9 566700.9 668921.8 869103.4 589641 737047.8 937257.6 803087.2 554391 801893.3 747358.6 758439.6 678420.8 866206.3 624604.2 574194.6 728912.6 847061 1629316.1 559312.2 963908.1 626605.8 974306.4 718723 451645.5 983020.3 670354.1 815244.9 295592.4 741589 788429.7 849965.3 646551.9 863672 686593.5 389794 969525.8 748224.1 712229.8 406355.2 915794.5 1061769.5 983282.7 989455 1182157.3 686700.6 806079.4 680629.6 927060.8 807223.4 968236.8 551972.2 664502.1 750301.4 801018 681306.4 589602.5 680748.6 916228.5 544575.8 884752.2 800640.5 691074.9 764680.5 410943.6 907817.7 862201.2 604135.6 1114201.3 476788.6 560054.7 706441.4 578369.9 977332.1 490085.6 1143779.7 913463.4 419154.6 708407.9 474737.5 824273.2 1070009.2 839349.5 1212128.9 462253.6 550098.1 743201.9 679940.7 831986.4 759256.5 1232272.4 409476.1 97.0284_227.9 C07090;C14279 Protoanemonin;4-Methylenebut-2-en-4-olide;cis-4-Methylenebut-2-en-4-olide;Furfural;2-Furaldehyde M+H;M+H Multiple NA;InChIKey=HYBBIBNJHNGZAN-UHFFFAOYSA-N 97.0284 227.9 3;3 97.0284_29 694422.1 314347.9 244004.1 238637.1 1040959.9 259461.9 829853.3 2048419.7 363594 4903851.6 1669557.7 2029017.2 449940.4 1162322.1 2334004.2 564367.4 470083.1 292754.5 351175.6 369044 281730.7 314883.1 1528192.7 1799966.2 320160.4 286198.4 255370.6 2062429 335664.1 368251.1 485954.4 338622.1 337679.1 696016.2 309280.2 869091.5 297627.8 360196.3 1992321.1 364712.6 729255.8 342044 322968.9 610914.5 2393652.7 3040508.5 296670.8 385791.9 385137.6 356366.6 472296.4 294088.6 278398.1 225574.2 287466.8 1053988.4 2250430.2 547847.9 1213769.6 1513323.2 324631.9 922428.6 2486109.7 4730247.9 962907.3 1338872 235570.4 2130220.9 367934.9 285206.4 157199.3 291343.4 256570.3 366566.2 251218.6 166624.7 901556.5 2085660.4 244999.2 189620.3 328155.9 1958659.8 296676.7 2524954.5 1061752.1 451092.3 338607.9 1851931.2 298134.3 498083.7 734309.9 482181.4 213937.6 253084.1 291917.9 1938586.4 314904.1 308328.3 190832.2 465017.9 165092.1 272584.2 258360.8 1727549.5 215470 1006817.1 363588.8 351247.6 480085.1 290230.4 1616827.4 1157252.1 238360.8 668221.8 341373.1 280341.2 310148.6 4939664.7 317483.3 165093.7 1570395.2 150357 306348 223979.5 290351.1 294543.4 194199.4 1880893 1716643.7 1660607.9 2738740.5 280776.9 279117.8 450052.7 328649.2 2464365.1 1220517.8 1439661.7 449907.7 1602031.2 1752785.6 317075.7 1847595.1 1488058.6 283476.8 1683387.1 282402.7 316421.7 272179.7 230887.9 299955.1 205960 237007.2 3769035.4 808258.4 345991.3 245984.1 2627424.9 374027.5 358051.4 946029 500122 669544 531852.1 207940.1 119680.6 253094.4 241578.9 445899.4 1764508.9 2202703.9 1698475.5 2084286.3 149586.9 298557 1172755.7 203481.9 946295.8 172112.1 561463.2 384747 362499.3 2690990 313844.1 3096810.2 360576.9 2559346.6 297842.9 1502449.7 265363.2 762335 2027825.3 188226.1 296530.4 266125.8 1640493.3 277580.8 321790.5 326688.9 125168.3 148409.4 267726 508063 2040696.7 3239875.7 2063304.3 1836142.1 3115318.8 2230496.2 181326.9 263647.9 711405.4 250451.9 2326206 194948.8 594102 403495.7 2092485.9 320674 246429.3 116471.1 232834.8 308029.9 230260 268424.7 1382873.3 384003.2 958600.6 1524159.4 207040.4 220389.4 182136.7 1221411.1 2591765.1 267109.5 309455 1340067.7 2208992.8 144959.5 176928.9 1424116.9 210734.3 1433301.6 94632.4 173121 239295.7 210072.1 97.0284_29 C07090;C14279 Protoanemonin;4-Methylenebut-2-en-4-olide;cis-4-Methylenebut-2-en-4-olide;Furfural;2-Furaldehyde M+H;M+H Multiple NA;InChIKey=HYBBIBNJHNGZAN-UHFFFAOYSA-N 97.0284 29 3;3 97.0397_19.7 4055296.4 3641175.2 2832459.8 2375476.2 2162816.5 2070214.2 1937484.3 2098207.8 1931695.4 2008855.3 2742073.3 2179332.4 2510355.3 1858902 1946229.6 2042593.5 1812053.2 1915402.3 2532466.4 1778473.7 2199597 1929956.3 2274470.9 3244906.4 2066975.2 3228450.2 3062941.1 1573412.6 1952059.7 2447784.5 2234136.2 2242182.9 2457713.1 2157527.2 1778571.8 3272116.6 2267431.2 2191789.6 1790698.1 2136850.5 2042898.2 2052573.8 1951673.8 1855400.8 1914440.9 2052451.1 2136882.4 1942319.1 2115794.1 3240627.7 1760958.5 2750433.9 2514313.5 3534862.3 1970051.3 1864334.5 1905268.5 1682885.6 1966033 2050001.2 2038521.9 1080990.3 2096037.3 2016980.3 1893770.4 1542660.5 1927525.1 2129170.9 1953098.5 2143230.4 2644409.9 3165434.2 2267542 2385480.5 3160854.9 2800611.5 2563071.4 2295942.2 2231715 1988725.6 2780435.3 1824370.6 1859910.1 2395351.5 2282740.1 2264987.4 2002466.3 2196718 2246641.4 2214298.3 2080364 2292633 2789989.1 1838702.3 2195584 2413003.6 2328817.1 3589786.7 2249902.9 3467546 2819373.2 2798674.6 2412528 2157737.5 2059351.9 1931344.3 1947851.1 2030719.6 1911528.8 1988202.9 2021185.6 1978440.8 2197516.3 2047958.8 3062082.7 1706135.7 2723259.9 3906379.7 1949832.8 1934799.6 2033830.1 2728820.8 1985672 3876825.4 2030768.1 1898112.9 2056192.8 2038968.2 2352311.1 1808340.5 2103388.2 3442982.4 2087603.1 1802972 2038248.8 2041283.9 2021496.5 2016092.3 1913466 2007016.3 2156822.2 1988671.9 2519081.8 2175123.3 1640377.2 2363986.4 3354500.6 3303816 2812724.9 2239897.5 4089219.8 2007568.3 1914816.8 1728250.2 1804021.4 1999613.2 1784825.8 2180229.8 2397759.8 1751897.5 2129626.8 1806145.7 2052059.6 2074677.5 2529840.6 1989434.8 1925969.1 1874342 3243484.9 2005615.2 1812679.8 2156599.3 2141851.4 2901613 2791148 2329209.7 2546759.4 1928766.1 1998071.5 2002880.7 3045956.7 2163273.5 2459537.8 2041815.5 2188122.1 1879163.7 2106459.5 2150953 2016806.1 2101338.7 2419237.5 2189889.2 2068312.8 2195131.7 2005336.5 2133541.2 4110152.8 3041332.6 3552670.3 2896764.8 3279201.8 2477964.2 1796666.3 1772851.6 2070706.8 1810939.9 2221905.3 2043901 1946334.1 3833648.8 1748830.8 2082971.3 1904753.2 2108423.8 2123291.8 2051141 1959159.8 2396310.7 2158014.6 2217931.5 2227915.7 1875981.3 2039161.2 3297383.6 2499973.8 2161455.6 4351256.8 2186902.8 2181469.9 2025525.9 2032343.2 2515529.2 2045365.5 2447331.3 2121257.8 2061758.2 2333115.8 2313652.5 2454501 2061494.1 1973331.8 2037927 1800972 2516317.2 2788283.4 3334888.8 2342402.6 97.0397_19.7 C00296;C01295;C12113 Quinate;Quinic acid;Kinic acid;Chinic acid;L-Quinic acid;L-Quinate;(-)-Quinic acid;2D-5-O-Methyl-23546-pentahydroxycyclohexanone;5D-5-O-Methyl-23546-pentahydroxycyclohexanone;D-5-O-Methyl-23546-pentahydroxycyclohexanone;Valiolone M+2H;M+2H;M+2H Multiple NA;NA;NA 97.0397 19.7 4;4;4 97.0648_105.3 2085725.4 650743.8 1143940.9 504023.5 1317581.2 1769154.5 1758239.1 1220848.7 1377522.2 2498274.5 1644523.9 2345093.8 1259287.8 1304912.3 1744807.6 2420059.2 1771550.2 1775354 810328.9 1844213.5 1939975.6 1781035 1339373.4 1852300.5 1770230.1 562604.2 502762.1 2174055 1784205.2 1242333.8 2020041.1 1942838 1830856.6 1846483.5 1662828 2055441.9 1105877.1 1124427.9 2350607.9 1834167.6 1937140.9 2463657.4 1748049 1896075.2 1154122 2539895 1508271.5 2107224.7 702813.6 578645.5 706211.4 717854.9 1994959.8 1854374.9 1622848.6 388279.9 446087.4 2086700.4 1357687.7 1628947.4 1763326.7 1150569.2 1735332.7 1600537.3 2043931.1 2072364.1 558437.2 1886375.9 1248498.8 739910.6 1664464.4 1787167.9 2224678.1 1489380.2 1570377.3 2505642 1811055.7 1080121.4 2317568 1820762.5 1748326.1 1706173.4 1356771.6 1545732.4 1606387.6 2297384 1557882 2393687.5 2257750.5 2254465.4 1695613 1837916.5 1731778.3 1551823.5 1402256.9 2446405.1 1996347.1 285164.6 856533.7 1317513.1 1887351.9 1428415.2 369264.8 744380.1 1392207.2 1424866.2 1805707.7 1957914.6 2369774.2 2832352 1609079 1084791.6 1592161.3 2054975.6 1733913.5 1614878.6 2059914 1016897.1 1316542.5 1582203.8 381871.4 1040255.7 1070077.3 1229996.6 694775.1 1733656.1 1093802 1826610.5 1716035.9 1864303.9 2069026 1092253.6 1157793.1 1785987.2 1527528.1 1849062.9 1787002.1 1438989.5 1854835.8 829585.8 796692.4 2210075.3 1731808.7 1702862.5 2061808.4 2011321.4 924044.4 2319866.5 2204497.7 1504280.3 617771.2 522472.2 1468987 2089933.6 1617434.5 1342064.3 1869034.1 973020.2 1583649.2 1618218.1 1509302.6 1272352.7 1116807.6 1006818.2 1525017.6 1528738.4 1522231.5 1949899.3 542843.2 2085520.2 1530851.2 1472086.7 1681734.6 2149907.3 553288 1631063.4 1659362.4 1306635.9 2399100.7 2459770.6 1820099.2 1828858.7 1666291.7 2478414.1 2863583.4 2224418.8 2409602.6 1342670.1 2321584.2 1303527.6 1918838.9 2448730.5 1570819.8 2072911.2 2390132.9 1900483.6 601232.2 1154666.9 1022971.2 1469422.2 749989.9 1059490.4 1990225.3 2163339.2 1687926.4 1089841.5 2041538.9 1582110.3 2150117 1007374.7 1362627 2819057.2 2366932.8 1963033.8 2033998.2 1497628.2 1894927.9 2091088.7 1955111.2 1827729.5 2632959.2 2601576.6 1393554.6 595149.2 2526192.4 2297527.4 1147304.5 1624219.6 1648171.4 1712071 1604837.8 1456980.4 2010433.2 1258095.7 1319342.1 1993321.4 1270295.7 1100954.4 1610976.2 2043200.3 1842864.1 2192690.7 712184.8 602244 659467.4 684803.9 1660645.5 97.0648_105.3 C02395;C19249 Cyclohex-2-enone;2-Cyclohexen-1-one;24-Hexadienal;(EE)-24-Hexadienal M+H;M+H Multiple NA;NA 97.0648 105.3 3;3 97.0648_16.8 2620277.6 1731309.5 833203.5 815192.5 1396216.9 1153294.1 1347261.7 1515152.4 2137551.7 2622726.1 2300027.2 738975 1494736.2 981914 1123831.1 657832.1 2648213.1 1623281.4 2596620.5 1521332.6 1911580.1 1375289 1544995 790619.6 1364722.7 1019283.8 881412.4 1770070.9 1642828.3 1937190.8 2404462.9 1209314.8 1510172.9 1659982.2 1385880 2002988.2 1526821.4 1404717.7 1383428.7 1437981.1 2708643 1187731.8 1252272.4 1640807.5 3241788.9 1635282.1 1507239.1 1251845.7 907912.5 953128.7 1070206.7 1096229.1 789628.8 893005.6 1607643.4 1307453.3 1144834.1 2049690.8 1639863.5 1215041.1 1268608.8 2249789.5 1282481.9 1559031 862943.1 1257126.8 1171567.2 1800552.1 1080665.1 1395389.2 2575549.9 1554932.1 2274838.9 2169463.8 1134283.7 976651.1 1565669.5 946226.5 1745815.4 1530146 2032799.1 1927692.4 1052415.7 1866256.7 1323991.9 2137957.3 1923347.7 1679249.8 1603793.6 1957768.4 989569.8 691937.4 1770307.7 2277081.8 771504.9 2034568.1 2489002.6 778105.5 1077591.1 1678131.7 963015.3 1178869.2 998176.4 1492619.7 2008728.6 1401079.7 1421789.1 1504655.4 1496724.6 2531758.6 1211482.8 4048676.2 1459860 1577986.3 2132522.9 1405582 1822784.8 1103545.6 1461515.9 1110641.3 1301977.1 1381663.3 1640708.3 964878.6 1597013.3 1463075.4 802876.8 1252020.9 1395517.2 2669983.1 1602192.8 1661999.7 1181777.4 3530181.3 1585343.4 1229570.4 1625582.4 1337961.9 2531310.4 1274453.4 1240985.7 1294187.7 1456187.1 1539535.8 1322578.4 1535929.4 1027347.7 1025006.8 1142266.6 703597.7 1005117.1 1068975.2 1760526 1548290.7 1060665.9 1689485.7 2117534.4 1535121.2 1477223.5 889927 1195052.5 1121668.8 1455328.9 1512363.9 1565570.6 593812.4 1766286.1 1085751.5 886506.9 3129437.1 1092354.2 1817131.3 1078759 1062085.4 1019265.1 2417976 1967536.6 1642862.4 1399408.6 1617661 2528846.9 1419930.2 1674494.7 1819628 1858578.7 1921856.1 2508138 3505649.2 1647202.9 1736093.7 1758555.8 1928268.2 1597217.9 1299739.8 2544715.6 1754146.8 884820.6 964238.5 1025161.4 1107958.8 735805.7 863841.9 1455925.2 806136.1 1748907.6 1185377.2 2039498.2 1049569.3 1542390.8 754280.3 2425614.7 2520746.5 1841475.4 1086661.4 1790623 1631602.4 1890649.3 1132186.6 2058718 2328946.4 2400957.5 2380957.7 1065628.8 1276311.8 3212234.6 1510021.2 1797389.1 1464681.3 1838517.8 1469285.5 1312469.2 1023666 1734978.4 1482044.1 834354.3 2013590.6 1180791.6 836228.1 1212491.7 1425752.1 1709412.1 1769290.1 2481670.4 1059640.2 894684.6 1145862.6 1831940 97.0648_16.8 C02395;C19249 Cyclohex-2-enone;2-Cyclohexen-1-one;24-Hexadienal;(EE)-24-Hexadienal M+H;M+H Multiple NA;NA 97.0648 16.8 3;3 97.0648_187.6 3157967.1 1887037.4 2329136.9 1308616.7 3230466.2 2396122.6 2165485.5 2658857.1 1087237.6 2036156.3 2441511.1 2646950.4 1768432.3 2289213.6 1244033.3 2254200 1364367.3 2305741.5 2413703.9 2174460.3 2737624.1 2234650.4 1333134.1 2057621.8 1592052 900477.7 2007780.2 2974974.5 1407879.9 2977567.6 3602597.2 2507449 1811145.4 1153616.4 1043552.1 2267216.7 1699784.4 2537236.2 2979444.8 2177989.6 2652634.1 2598739 2612065 152596.8 2389406.5 1648374.3 1951771.3 2486003 2507103 1905760.8 2357182 2626045.6 3225053.4 3273156.1 1897525.3 2341581.3 2042287.4 1741761.7 2504556.7 1387952.1 2250451.1 1816186.2 1170193.3 463042.3 1760224.7 2149583 1433212.4 2680912.2 2577123.3 2955536.4 1711612.7 3150387.9 840363 891289.7 3101753.4 2355259 2150228.9 2283560.7 454248.4 2438071.8 2299134.1 1349413.9 1749029.5 2075426.2 2568265.5 2342359.1 2168583.6 1897347.9 1749196.4 2584519.6 1809864.3 2084141.6 2369104.7 1821562.8 2300891.2 1202542.7 2075523.4 2889201.6 2650779.6 2100932.9 3565072.9 2456636.1 2840771.8 2781726.5 1907788.4 2943606.4 1349167.5 2710067.6 1450602.7 2419327.7 1213650.4 2301891 2073709.8 2279127 2368468.7 1775689 2060767.6 1144762 520020.3 1524328 2167654.3 2243761.5 1509165.3 1909460.2 1202702.2 1609325 1195509 996304.2 2016084.1 2682655.6 2134472.4 1776267.9 2547005.2 2119418.3 1552149.5 2117917.3 912034.4 1788798.1 3179077.9 1936927.5 2693759.9 2313954.6 1093269.1 1656563.4 1779886.8 2691927 2980130.1 2270229.6 2856248.6 2410782.6 1945891.4 2565031.5 1135673.5 1360477.4 1940839.2 2494549.4 2333529.8 2346533.9 2432433.1 1004123.2 2220928.1 2375304.6 1798503.8 1443733.9 1217928.2 2762263.4 1751516.9 2209198.2 2392951 1933436.3 1562284 2050576.9 1234680.2 1628893.1 2465746.7 2438270.9 1806320.7 608942.9 1679759.4 1696064.6 1855576.5 2303199.7 2599116.7 3327694.2 2294603 2945598.2 3123074.1 2175318.4 2480421.2 2692141.5 4195269.9 1793673.8 2150157.2 744102.9 2750292.4 2207937.2 2262215.1 1628715 3058108.8 3422122.1 3451927.1 2984618.8 2086569.1 1860574.2 1488866.8 2059946 2016310.2 1869997.5 2022144.8 1233958.9 1368285 3021356.2 2333545.5 2889109 2063250.7 779222.9 1559121.4 2646013.2 1887463.9 2340675.5 2189405.6 2096427.8 3613989.3 1182639.2 3075361.6 2693809.2 3036872.8 952422.2 1998947.9 2493309.8 2250897.9 1848056.1 2219631.4 1611941.6 1572755.9 1771374.4 1779514.7 1492901.2 1703045.9 2206729.6 1090263.7 1647782.4 2188731.3 2093896.2 3019385.1 2622521.4 1649126.4 97.0648_187.6 C02395;C19249 Cyclohex-2-enone;2-Cyclohexen-1-one;24-Hexadienal;(EE)-24-Hexadienal M+H;M+H Multiple NA;NA 97.0648 187.6 3;3 97.076_204.5 911417.3 705829 1175053.9 1167745.6 1385239.5 671664.9 603184.1 831348.7 662298 748840.4 1088080.4 452973.7 677263.1 845647.4 737464.1 992894.5 435961.1 1422509 660178.3 1296352.8 815820.4 768600.3 602429.2 564158.4 1258783.4 593741.6 697495.9 1027556.7 1695058.6 1115488.6 984681.6 954545.8 913492.1 296855.5 1066200.8 947777 865130.6 1146308.4 1361401.9 457909.2 796312.1 372446.7 658624.7 1147219.5 675351.1 710287.2 824777.4 1058574.5 618175.7 818011.3 949735.8 1342601.4 400441.4 863763.5 314563.3 1492883 904259.2 1095461.5 1342213.1 830351.5 729326.1 642731.2 689724.6 707762.2 1094514.9 925322.4 941918.4 516297 748641.6 932887.7 804767.3 499752.5 1000967.5 1043332 1200349.6 1435524.6 845876.4 567422.5 510970.7 792274.7 871470 1330453.5 957027.4 957139.8 411869 502062.8 524581.7 796365.8 584752.8 522288.9 819968.1 469449.2 867843.1 886531.9 608481.7 475335.7 593714.2 718009 1145797.9 1210396.6 1053107.7 1035306 1127064.1 403964.9 568731.6 740513.1 492078.8 998672.4 743792.1 876452.6 763720.3 547201.4 683720.9 1042365.7 699715.1 842055.7 889044.2 1053233.9 415901.5 745455.9 536494.2 619750.8 557533.9 627282.4 1114744.3 965778.2 1315870.6 747584.1 786216.4 1497134.3 418409.1 729811.2 787861.5 583192.6 626157.3 708432.3 862589.3 392090.9 1214777.1 872969.7 918414.2 1592747.4 679281.9 566908.6 704399 701081.9 584916 1325775 1540504.4 1262042.6 923453.8 909814.9 1294719.1 901551.2 710265.3 997878.1 788101.7 491390.5 813423.6 493561.2 480462.6 894603.7 698480.6 470148.9 867897.7 1196075.6 1094732.7 1026271.2 441971.5 846790.3 929191 828846 1125377.2 782386.6 826868.4 809420.8 536906.2 1211909 667061.7 385222.7 845246.4 886836.2 1179981.8 667880.3 691439.4 1463333.8 1063170.7 713254.2 930678.3 827800.5 495751.7 916975 134648.4 815669.5 407256.7 831631.8 534535.1 1329955.3 737694.4 1348860.1 788793.7 994485.1 1259784.2 1029529.3 724164.6 1028656.3 1371876.1 899136.8 1234042.5 688618.3 831948.4 1020678.8 488331.8 1272019.5 1024441.3 865045.9 677084.1 573726.8 1161621.2 482440.6 752872.4 369342.2 1081236.6 308000.8 862455.2 566822.2 528711.1 756257.7 738576.4 371523.8 659486.3 728573.9 616415.4 899197.9 855008.2 786504.4 994031.3 457044.7 665966.8 379650.8 416775.3 772710.6 1148324.6 897081.5 1020438.9 968144.1 929123.1 97.076_204.5 C00747;C13650 Pyridine;Azabenzene;Debrisoquin;Debrisoquine M+NH4;M+H+NH4 Multiple InChIKey=JUJWROOIHBZHMG-UHFFFAOYSA-N;InChIKey=JWPGJSVJDAJRLW-UHFFFAOYSA-N 97.076 204.5 4;4 97.076_88.4 1546327.3 4238923.7 2369542.6 2309679.5 4211196.8 4333489.9 3502990.2 1708283.4 4519619.3 3455397.3 4418526.1 3844248.3 3146236.2 4066804.5 3393692 2904194.9 3657806.9 4448333.2 1910203.2 4336799.3 4316871.2 5452260.1 2316786.6 3931722.8 2606748.3 3893950.4 3381707.2 6519022.5 6977434.7 3714837.5 3646308.8 2658469.3 2684610.1 3408601.3 5499940.5 3317587.1 2209066.4 2959055.5 3180964.1 3479775.1 2017316.3 3004758.1 3985830.9 4331470.1 3551877.8 5444310.3 2384167.3 4589066.6 2801309.4 2530271.5 4895380.4 5865935 5643508.4 4285402.7 3060155.4 3375413.9 1821474.4 3751360 3822988.8 4620579.7 4592111.7 4203171 3863050.5 2467861.4 5235183.7 3570903.6 5063502 4126647.8 5108243.2 5265682.7 5171701.4 2556553.8 3413751.5 5218379.9 2469432.8 3387573.8 2946588.4 5921139.8 3756461.3 5423845.8 2918929.2 3788713.5 4005690 3590190.1 3527919.5 3918636.2 3570171.7 999600.7 4202709.8 2845826 4076931.2 1525585.5 3039526.7 3774746.6 3357436.2 1291253.4 3709261.2 2462924 2763325.2 5123129.6 4705630.6 2658670 3091555.6 3677710.1 3360846.5 3959414.2 4488393.3 3681166.4 2782128.7 6882486.1 4535938 3842586.6 4305456 4464658.3 4719340.9 3595777.6 3614828.8 3183176.4 3298196.2 3082280.4 2023941.5 4091667 3773537.4 3191531.8 4885967.6 3908870.6 2065742.7 3718432.6 2729487.7 4690044.7 2384781.2 3600590 4123036.9 3105113.7 3426480.7 2905532.9 2991870.1 4450716 3398041.7 2725412.9 2160572.9 4738336.2 1771481.9 2637702.5 3063484.5 5876184 5025807.9 4705767.8 7768869.1 4651639.1 3242037.2 1040146.8 3064379.5 1770708.7 4453288.6 2471516.8 2197308.1 3428377.5 2109308 3164860.6 4714327.5 4749090.5 2849408.5 4049510.2 3076224 6141171.2 4153858 3811552.6 4463489.3 3581455 4277240 4279904.5 2802637 3121433.1 884369.3 4021954.8 4052291.2 4027532.1 2633806.3 2968264.1 4593584.1 3381878.3 3950768.8 4043721.7 5213142 3795777.5 2385510.3 4086145.4 6489623.7 3341716.6 2783771.4 4741121.4 2411177 4339494.4 3242451.7 3821972 3448629 1512551.9 4150713.2 3956605 2378821 2556636.1 4877784.3 5206657.3 4619078 4520346.3 4439472.5 6209832.1 3757152 1995129.8 4040053.5 3626029.8 5891848.8 5424255.6 5667287.2 3585299.9 4422487.7 2631352.3 3794704.1 3630319.4 5246677 3090208.6 3390750.6 3346790.8 5000657.1 5079786.7 5356281.5 4871072.7 3538792.3 4271619.5 2715198.3 4770898.9 2586564.9 2838535.3 3556844.9 1823369.6 2903434.6 3976565.7 1516781.8 3939827.1 2412646.2 3839293.2 3626726.8 1706363.8 1816855.7 3019480.1 2211144.8 97.076_88.4 C00747;C13650 Pyridine;Azabenzene;Debrisoquin;Debrisoquine M+NH4;M+H+NH4 Multiple InChIKey=JUJWROOIHBZHMG-UHFFFAOYSA-N;InChIKey=JWPGJSVJDAJRLW-UHFFFAOYSA-N 97.076 88.4 4;4 97.1012_25.3 1959272.5 1048545.8 550263 328358.2 5219691.2 5673552 3363404.9 3419134.2 4589918.6 8405735.3 3689516.4 4352813.1 4777734.5 2420199.4 3022180.5 5506312.7 3904208.2 5975282 5755604.7 7248637.7 8561100.7 6576963.2 4164693.7 4178893.1 7299241.7 126916.6 797310.6 4939323.4 5755785.9 4570204.3 5433244 4382435.4 5766517.1 6173413.9 3790365.1 4160463.7 5431076.6 6729163.3 4464813 7508140.1 3346583.3 5103880.6 7513034.8 6549149.7 7141288.7 5252209.8 5669402.2 4637590.4 287778.5 335305 639853.4 830195.5 0 2612496.4 4807876.8 5671741.6 6239680.9 5392785.4 3095570 5685098.4 4569087.6 6875931.3 4345456.9 4457707.3 4153762.8 10470697.5 1237170.2 7245772.8 5275116.3 6628652.8 6071394.8 5424620.1 3772347.7 5389647.7 0 632504.4 3034539.3 3972368.9 6299576.3 6604047.6 3796949.8 4589187.5 4581993.9 4358926.2 4312572 3224557.6 5411324.5 4218565.8 6320683.9 5612801.5 3953400.9 5107584.9 5180836.1 5388895.8 5303156.9 6375804.5 7360761.8 77951.4 3591.5 1033705.7 456015.7 262122.1 300306.3 4379130.1 9089837.7 6081831.9 5171831.7 3764638.3 6164362.9 6602938.5 3606932.1 4832374.6 4887841.1 4347499.7 6623901.2 3456255.5 4952444.7 4233110 7016585.1 7994601.2 3152632.1 5539823.9 5452758.1 405148 6052470.7 9278812.9 3295243 4770317 5485508.5 5490033.7 3313372.9 6334867.4 5218713.3 5250756.3 4557593.5 5125737.3 5518831.1 551328.4 6341062.3 6046766 4205585.8 5486596.1 2976038.6 4077584.6 5450311.1 6799542.2 249827.2 297647.3 1306321.1 361863 165197 296499 4385381.7 3029011.8 3733649.3 3852100.6 6622719.7 4124802 4993099.2 5460398.4 5061476.9 3500917.4 3983690.4 7912585.6 3841153.9 4841917.5 7194762.1 5772859.5 7276233.8 5853226.2 6213728.2 3642316.5 3485248.1 534441.2 704884.3 4453130.1 6628680.9 4139039.5 8316456.3 4697739 7698853.7 3757947.9 5751320.9 6648620.7 5446973.7 6712701.8 4064312.8 4261797.2 4014160.6 7061928.9 5302505.5 5348405.9 5372299.5 5368795.6 7955826.9 4717746.3 142584.7 179144.4 623790.2 1079744.9 65320.1 157806 4765713.9 5662894.1 3327298.5 5768465.7 6186887.4 4808967.3 3790647.3 5237379.5 5588341.8 5868502.1 5063970.4 5507586.6 5352737.1 5096501.7 6207720.6 5537064.6 7154981.9 5395150.1 5697485.7 6225336.1 32373.8 0 5867516.9 4935291.3 4611883.5 4421388 6905590.3 4815348.5 6844334.1 5712072.6 3737824.7 4829717.9 618460.6 4568416.1 3473721 5166160.2 5700774.1 7695971.2 3981975.1 6584506 4870173.1 385670.8 279705.5 44707.1 4317370.7 97.1012_25.3 C08380;C14390 2-Heptanone;Heptan-2-one;Methyl n-amyl ketone;Heptanal;n-Heptaldehyde M+H-H2O;M+H-H2O Multiple InChIKey=CATSNJVOTSVZJV-UHFFFAOYSA-N;InChIKey=FXHGMKSSBGDXIY-UHFFFAOYSA-N 97.1012 25.3 4;4 97.5143_286.4 12712614.8 31881807.9 1181573.1 436384.1 5622631.8 17279077.2 1580297.9 4435905.9 24512411.1 7724054.9 23114915.5 681219.1 305749.3 4210145.7 8170463.3 10423614.8 1549537.4 965952.7 9407678 32947512 4745681.1 16436699.8 1467184.8 2397581.1 9810152.2 0 638851.6 314260.9 504049.1 726898.2 252630.5 1312408.5 1181547.1 178408.4 5067062.6 1257638.2 525200.8 493937.6 14380563.9 6007415 483555.7 6613373.2 7379555.1 4858915.3 1987068.7 989681.3 1447797.8 251266.6 0 130733.1 0 3475155.2 10450657 1601550 2396321.3 833426.4 624736.8 7132756.4 1119950.3 17291996.6 6386804.1 1238656.4 6859664.4 4344030.9 973569 1351965.8 1211095.3 39535547.5 6332570.1 653759.6 2223471.5 405969.2 2865316.8 26887324.9 11023660.1 10434832.5 154319.3 434586.4 1993104 4649077.1 11626687.1 8125396.3 1991906.3 644160.9 803857.8 17210020.3 1889098.5 769860.6 1753534 570330.3 1323257.1 6370080 13370967.4 945993.1 372186.7 502732.4 27288416.3 333469.4 73546.9 1784649.9 0 3483296.1 3318068.7 18959245.4 4120115 765694.3 9455629.3 271880.5 2786963.1 374952.8 21049969.4 8296038 5163173.1 941777.5 8526997.2 1435486.1 5427334.7 1574962.2 3668880.4 844510.8 705669.2 3501002.4 26614007.9 593328.7 862985.1 7949146.8 11398684.8 1733276.1 1480220.6 867543.8 646451.4 1077536.9 1217308.5 3599345.7 1842741.1 1289446.1 1304401.6 4854617.3 3425752.5 1307768.7 10988845.1 1195897.3 4002407.6 1591491.7 1700128.6 19445211.6 38522073.6 7805347 282415.5 2950021 27440680.8 1010193.2 22022238.6 766247.3 22158303.2 1782272.6 8085731.6 2403400.7 35222593.2 11075518.1 1565317.9 1471736 7806576.4 1743968.4 1113525.2 10664725.1 804070.4 1180424.3 890986.5 646226.4 923053 862596 2743146.6 22148166.9 921619.5 817422.3 822639.4 375234.2 1382516.6 625231.4 761980.5 644930.1 838134.2 3445405.7 1293366.5 1558655.6 8673044.9 13838874.7 6450340.9 11339563.6 749586.9 1126655.2 715388.8 819749.9 1053832.7 11892674.4 789358.1 13571797.2 1176596.1 17782693.7 2776276 2780139.9 2833776.8 5060223.8 2609423.3 2786236.7 4968588.5 12034549.4 2987592.9 2958753.1 2953588 2779468.1 57481496.3 2922514.7 2546808.3 6795129.8 5355250.9 3135124.7 3064599.4 3399379.6 2682237.9 3019596.8 3942709.2 2506139.9 2446704.5 2879275.2 2647453.6 2865453.2 2722160 3402501.8 5746856.6 3125000.1 3238805.3 10306475.9 4341934.9 3324174.3 3442414.5 2954992.9 3415089.5 3315701.9 3045564.6 7614523.9 3181232.2 2702966.1 2699282.8 2316739.9 2943155 97.5143_286.4 C06368 3-(Hydrohydroxyphosphoryl)pyruvate;(Hydroxyphosphinyl)pyruvate M+ACN+2H Unique NA 97.5143 286.4 2 97.5144_202 6590982.9 6742981.4 1689603.1 1675676.2 1995799.2 16826369.7 1185668.9 8337916.5 14503030.8 20612616.8 13352383.8 511415.6 14609858.6 13974893.7 6974901.3 6281144 1364665.1 30336939.7 8457819.6 2624667.2 5812328.9 6498631.1 1176783 14830005 7706820.8 1595824.8 937626.5 6825005.7 10312033 1234856.3 632680.6 644387.8 1533153.5 510628.8 11489787.9 785537.8 2729835.4 2652563.1 3768937.1 7257856.6 1512141.6 760277.4 2136071.5 9738508.1 4607761.5 848809.2 804588.4 877468.2 1497022.5 8821144.1 1251289.1 5601620.2 14505397.3 5794518.7 1928635.6 545492.3 628258.3 1320642.9 1259196.9 7854290.1 4348783.2 986124.6 1708828.2 7090662.9 28232144.3 7730514.7 14076900.7 15305052.2 4331089.9 8797616.9 11021325 3522272 1671638.2 8945509 17021469.2 11019948.4 636380 567213.4 9330121.4 3705569 2192535.2 5692749.8 10277848.4 352854.8 88608.8 228284.3 1129988.4 1249819.1 202299.7 0 12232545.6 3734967.4 15754389.4 533065.9 273289.9 5490691.9 17329721.9 994866.7 846104.4 182168.8 221494.9 12419116.3 4426408.8 1502567.1 5232514.7 2262473.9 4244832.7 0 926666.5 11825246.3 14672405.1 2583272.5 12057120 12928086.9 1177937.4 308980.6 1511990.7 932464.6 12664667 9155844.9 343568.9 1643180.9 6918556.5 1329736.5 963979.9 19076830.6 856634.1 792812.1 13485796 12726506.9 662252.9 774730.4 9276965.7 14319819.7 821343.2 998889.3 1629821.5 8403265.6 1487728 519666 2287274.6 565398.8 7868826.3 738923.7 1015106.5 22215898.2 14028420.6 6986433 77323 4374409.3 1545976.3 657221.3 13406393.5 1512381.2 9253834.1 1307821.1 7129191.9 1517618.4 2118153.4 795917.4 1106306.4 3129998.1 7462243.6 1693229.8 1496070.9 11733764.9 11192087.1 1000165.8 12087851.8 9893025.9 1404320 25611819.1 18745593 2133314.4 895446.5 4060240 1195372.4 5238672 1597352.9 2205369.7 1038758.8 1511777.8 1395836.4 16534624.7 1637397.5 3489176.2 20628953 15602636.7 2877643.6 12663291.9 995668.4 2411577.7 1133572.6 8117684.9 1900758.6 664607.3 3271671.5 1853161.6 3917753.1 18091614.1 2734486.2 3044269.6 1843498.8 25801897.4 2039883.8 3141937.5 3588672.1 13968512.4 9327562.9 2921291.5 1944653.4 2551274.3 21537066.3 2093410.2 2347932.2 6086275.4 4605865.5 2889925.8 2373067.1 4026861.7 2476380.6 15900993.3 2747983.2 2337633 2653747.6 2736608.1 3293592.6 2656499.4 2596541.8 2330774.8 5130597.1 2098346.3 2562928.1 13942350.9 6495945.4 2185319.8 2573299.1 2440175 2374282.9 3364309.7 2443449.6 12953235.9 2496466.5 2627039.3 2632506.4 2905812.7 1745715.1 97.5144_202 C03572;C03585;C04522;C07089;C16266 2-Chloro-ciscis-muconate;3-Chloro-ciscis-muconate;(2E4Z)-3-Chlorohexa-24-dienedioate;2-Chloro-25-dihydro-5-oxofuran-2-acetate;5-Chloro-25-dihydro-2-oxofuran-5-acetate;2-Chloro-5-oxo-25-dihydrofuran-2-acetate;(2R)-2-Chloro-25-dihydro-5-oxofuran-2-acetate;()-4-Chloromuconolactone;5-Chloro-2-hydroxymuconic semialdehyde;3-Chloro-2-hydroxymuconic semialdehyde M+H+NH4;M+H+NH4;M+H+NH4;M+H+NH4;M+H+NH4 Multiple NA;NA;NA;NA;NA 97.5144 202 4;4;4;4;4 97.6948_26 0 6001291 19610851.3 19760109.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20314978.7 20703953.9 4221548.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20012680.9 20412182.5 8129997.9 3458381.7 16078454 18371886.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20411696.5 20092996.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19970454.1 17723454.9 6668890.5 5721288.1 20020121.7 19553017.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18602112.9 2830565.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19571270.9 19814412.7 6470310.2 5344586.4 13266341.2 18912183.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13610224.4 21394134.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21974188 16920465 7293866.1 4025950.3 18869627.3 17265587.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19920535.2 20228628.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18234281.8 19923278.5 6682256 0 97.6948_26 - - - - - 97.6948 26 4 97.821_25.9 0 4678894.4 10623921.9 11741708.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14724793 11949028.9 1157877.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11161878 11394113.8 3761080.3 2408003.2 8009697.2 11507704.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13722344.1 11051780.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10785711.6 11512544.7 3742781.6 2305552.1 10424621.8 13083129.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11069543.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11389845.4 13150879.6 2804461.2 2347163.3 9723502 11258339.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8952994 12099810.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1530681.3 12012755 10693128.3 4233993.5 2072061.3 9133204.8 9540188.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14365786.6 12406805.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9375756 12258531.8 3298726.3 0 97.821_25.9 - - - - - 97.821 25.9 4 97.945_25.5 0 8490281.6 47659716.5 42264948.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 46087991.9 45122490.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 42389533.4 45426624.9 14378029.6 8637618.9 39260381 43278335.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 48332268.7 46857085.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40358503.9 46772165.4 13418093.1 11304149.2 40819616.1 45014601.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 47734349 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44567808.7 45381701.1 10842052.9 11406335.3 28286264.5 43377676.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37507883.1 51264988.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 48925048.2 37195223.3 14739458.6 10996797.9 44035524.4 40552627.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 48180104.8 46733111.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43935169 41682640.3 10971119.2 0 97.945_25.5 - - - - - 97.945 25.5 4 97.9736_293.7 1282193.5 2524610.4 3097371.5 3188538.8 2562572.9 2188397.4 2475054 2619873.8 2047696.1 2298313.7 2182354.3 2494324.7 2488960.8 2473599.5 2485199.6 2444529.5 2296788.1 2121730.1 2253508.5 2201358.8 2407308.5 2250458.7 2420398.2 2159395.9 2329525.2 3040515.7 3248191.2 2238893.8 2047364.9 2171036.9 1967125.2 2135586.4 2065786.7 2594954.4 1813499.1 2205517.6 2165573 2342085 2505962 2058591.3 2164114.3 2221507.4 2283944.7 2309878.6 2300127.4 2519650.7 2589958.6 2755156.4 3217251.4 2835294.8 2945780.2 2957455 2762085.7 2222212.5 2518100.7 2169698.4 2000958.8 2177897.1 2112015.8 1689021.4 1830879.4 2017338.4 2010742 2091822.5 1944983.6 1923371 2238212.9 1968033.7 2166456.9 2145699.1 2065195 2542317.3 2685586.5 2138259.8 2997344.8 3269811.1 2453951.4 2722121.6 2717361.6 2380288.9 2817879.9 2451432.9 2523711.7 2682852.6 2536873.8 2726785.3 2769575.4 2262783.8 2462855.6 2326517.3 2412094.3 2754491.9 2337306.4 2720835.8 2683069.9 2632982.1 2439350.9 2972266.3 2214396.6 3253343.2 2838463.6 2914223.4 2931757.7 3104719.5 2287528.6 3321109.5 2583445.7 2175884.3 2033607.7 2393173.6 3176839.9 1872349.5 2397099.5 2599955.8 2748613.8 1812169.5 2668894.7 2008252.6 2129197.8 2415983.6 1975612.4 2279886.5 2298693.5 2657885 2153071.5 2701537.6 2569976.1 2787331.9 2670159.3 2626050.3 2742176.9 2049224.5 2882775.3 2486060 2667020.5 2312009.8 2159975.6 2248637.2 2153038.4 2642112.6 2698498.6 2744463.1 2930470.7 2908098.7 2752046.8 2502581.4 2785968.4 2413757.5 1896953.9 3168308.1 2186807.3 3235986.5 2756894.8 2788158.9 2301593.2 2942619.8 2793098.3 2947840.3 3187504.3 2623731.9 2836729.4 2045388 2219856.6 1893321.2 3096461.2 2661089.7 2302465.6 2931873.6 2446595 2554836 2296194.2 2467845.8 2469422.5 2456566.6 2803147 2721841.1 2568914 2163262.7 2425117.1 2305943.2 2293512.3 2443972 1508702.9 2343036.6 2584662.7 2317804.9 2142584.9 2007709.8 2344785.6 2480110.4 2448133.7 2563272.7 2455585.7 1905244.5 2312306.3 2524992.6 2007513.1 2213455.9 2690686.6 2576296.3 2727488.1 1642457.3 2629070.5 2515426.2 2530282.1 2529332 2629914.2 2338892.1 2591936.1 2937424.7 2693916.5 2570873.3 2231113.6 2560795 2586629.4 2801669.1 2600736.5 2154465.2 1155529.8 3062655.1 3032923.3 2817435.9 2832194.3 2840987.9 2649953.4 2748519.9 2393993.9 2443074.4 2402697.5 2071096.1 2245434.2 2096286.7 2114999.2 1705447.2 2340141.8 2394323.3 2329125.3 2233506 2410819.6 2457296.5 2520936 2599161.7 2754306.8 2291326.1 1963566.5 2279391.2 2641438 97.9736_293.7 C12538 Ammonium chloride M+2Na-H Unique NA 97.9736 293.7 4 97.9853_273.3 668413.7 2573850.7 2765478.3 2639535.7 2147796.4 2220404.4 2121554.8 2225123.1 2248325.8 1851360.1 2133423.5 2338126.7 1762917 2208168.9 1555351.2 2258984.3 1543880.3 1921168 1714870.8 2250708.1 1440236.9 1739934.2 1762223 1828766.9 1986630.8 1410157 1867317.9 1671058.1 1702485 1994966.9 2468399.4 1540189.3 2888173.3 1816177.2 2113545.5 1851344.5 2226587.2 2369966.1 2572103.9 2023698.8 2421033.6 2433080.5 2282665.8 2404789.6 2658446.1 2314657.6 2950672.3 2684487.3 3499972.8 2959090.7 3194798.4 2172950.3 2566298.9 1849400.8 2113773.3 2270727.2 2328115.9 2277533.4 2209163.7 2136913.1 2310661.1 2331524.2 1569681 1157872.2 1427142.6 1464627.3 2489369.4 2424557.1 2427044.9 2559994 2532234.1 2658689.8 2415665 1818741.8 2409861.4 2184081.3 2204841.8 2631499 1162889.2 1321566.2 2867137.5 1888565 2481465.2 2227225.1 2696154.8 994160 2427697.1 2463939.3 3129851.5 1851969.5 2488603.4 2301128.5 3121761.1 2015673.2 1881433.6 1811419.1 2994428.5 2136998.7 3126285.2 1694857.9 3404485.2 2221132.6 2598347.5 2647827.6 2834015.3 2584055.8 1657584.9 2483082.6 2304783.5 1730760.5 2301330.8 2688944 2326438.2 1599684 1931954.9 1514399.6 2528144.4 2415216.6 2637838.4 2624309.1 1749113.1 2478140.8 2332647.7 1796247.3 1497757.3 1949259.2 1745850.9 1195492.1 3047738.2 2045291.3 2722786.9 1987242.7 2837452.7 1603989.8 2317397.9 1779333 1477023.3 1810818.7 2451243.5 1909939.7 2859034.6 1504285.8 2188170.3 2121524 2152913.5 1854394.6 1840791.5 1950300.2 1237794.9 2494436.2 2689970.8 1676155.9 2168357.8 2686886.5 2418370.2 1941373 1953958 2705950.3 2080701.5 3006930.3 1776657.4 2895286.8 2918204.5 2452249.8 2695672.1 2327330.3 2134860.9 1716110.3 2910134.3 2588497 2122706.4 2921713.8 1448493.4 2173427.8 1745306.3 1697075.8 1407544.3 1982309.5 2225481.8 1962848 2002256 1807698.3 3214086.9 2854995.5 2205253.3 2407857.4 2550306.2 2492049.5 1772273.8 1724965 1295962.3 2099484.6 1950344 2842025.3 1231138.9 1766314.6 1567751.8 1873656.5 2806416.5 1980815.3 1386254.2 1572538.6 2485730.1 2598982.4 2174998.4 1912532.8 1399479 3011553.5 1587079.3 2274567.3 1839160 2886431.5 2648173.5 1787381.9 2674305.7 2273007.7 2905675.6 1471981 1720678.6 2140103.8 2161515.9 1540127.6 1684446.3 1759505.2 1581443.1 1383005.1 2022426.3 941298.9 2338899.5 1964937.5 1720051.4 2016980.3 2194890.8 1530692.1 2077355.1 2177314.1 2180892.1 2469197.2 2808456.7 1757387.5 2648589.7 2213101 2269391 3283220.1 1878287.1 2119135 2840924 97.9853_273.3 - - - - - 97.9853 273.3 4 97.9913_110.8 464239036.3 2335706414 3031020232 2805554057 1474287375 1521226140 1395575812 1682188585 1553405333 1480691443 1592357494 1438451839 1450406701 1457169756 1394282499 1473977311 1366323602 1410080595 1466905300 1424577351 1481277346 1372659067 1360070071 1429951121 1410670383 1532459361 3065529487 1463599000 1431817296 1357489075 1502026401 1419802247 1563049260 1580333706 1333908366 1562944183 1605284343 1597621055 1580247999 1102389278 1330216815 1273006423 1416374378 1361242136 1545619388 1465346308 1482598702 1371320193 2133405939 2298211707 3058190700 1896602358 1977068381 1004323830 1390616266 1361511433 1329994294 1493248278 1380803705 1435036873 1276389536 1293900363 1310334469 1419122610 1327740613 1349196356 1294442541 1313390900 1414358688 1415016749 1333593911 1542196970 1428882612 1433646795 2847668456 2846410305 1416577792 1420971583 1423643176 1575510191 1386846482 1403870353 1563877232 1593158686 1454159485 1571890642 1607784014 1499185238 1414652422 1358396314 1426137825 1455338082 1560795097 1432906816 1444304368 1531076824 1669936208 2902793009 3308219725 3054117470 2609016076 2632198963 2941223916 1763102126 1714807163 1823392833 1557309704 1558317131 1289321877 1326000971 1430901337 1410030848 1268967215 1361748073 1434039647 1463373710 1485980376 1365770254 1371319465 1291584955 1376721323 1357155189 1387666955 2048938968 1398604387 1389578843 1501389692 1352922672 1467632255 1450317932 1400501541 1429389702 1485959492 1366959675 1396044669 1400046189 1451438159 1621248773 1396662299 1425658869 1394819759 1400647912 1464968530 1495791156 1456492242 1369973727 2491953649 2552968481 3873599464 2964114662 3689309827 1906268448 1468296022 1581719201 1409808515 1476890883 1338893053 1581451321 1390935619 1293503572 1524453372 1493239686 1478488250 1442208046 1308768312 1467764413 1373462840 1575884052 1324722075 1421528899 1553064693 1393560884 1598559488 1892717411 1713506778 1407804326 1369703231 1437716109 1366577388 1250760915 1536836761 1574043245 1431456088 1370927731 1452341551 1469388257 1377329494 1416998016 1264788265 1186348614 1600802408 1565680062 1551883664 1365873872 1282207893 1481891870 2365803242 1987946393 3104161938 1829645649 2521289536 2158948338 1377757530 1286600340 1410344607 1424432149 1420697860 1238041751 1214098616 1318664848 1381030141 1185881720 1223148376 1284744307 1437513821 1319775056 1405771884 1364283762 1350348493 1455717980 1391795657 1739976924 3709278353 3347693858 1579830682 1566482847 1614548120 1463963073 1485004564 1512004589 1457839608 1463197442 1587982652 1088736056 1233798648 1449475348 1474020657 1558080189 1602989401 1554216448 1533020338 1598725696 1686804920 2436863411 2072741431 2312289078 1553755034 97.9913_110.8 - - - - - 97.9913 110.8 4 97.9913_277.4 484847362.9 1055625319 814350221.6 632483707.2 761269705.2 854431973.1 675076544.8 575571779.3 758909052.6 674242149.9 870890369.9 873976983 448129955.6 763040111.3 677842221.7 682138384.7 612591012.9 871770199.6 565254748.4 571727818.2 692792734.7 664778402.4 696216850.2 689867088.2 780662772.9 1132903829 828087730.3 676100145.8 685714379.9 784732873.6 816434796.9 807432036.8 833494719.3 685346192.3 934134209.5 605296572.8 822841218.7 595093760.3 598949016.3 574811290 797537017.1 785153801.9 794956227.3 698345333.4 941639621.4 936220038.4 965287548.6 947341516.4 1128157178 1100706468 1062088308 653516974.8 1010173073 963812408.3 836103728 832667096.4 864633832.7 852827750.7 457709795.2 834571568.7 812546520.7 798198229.9 810682477 858306724.9 804976811 652766820.4 797735693.1 842814155.6 826278373.5 834402636.6 872587010 886410745.3 916177591.7 576629925.7 976125502.6 983047247.5 902451978.7 863268760 895022672.6 582974569.6 902595039.8 594062230.2 552394374.9 961724599.7 696620707.6 894816786.1 937852212.4 559905558.6 890950007.9 728948180.5 304202861 602177945.8 930063765.9 917587998.4 780840043.2 451592327.7 971715487.6 951298670.4 664956849.5 698072131.1 1013331693 982504584.5 980566164.9 834096083.8 977496169.5 999180029.1 888270737.7 663924569.8 818429408.2 614480616.3 805325699.7 820815403 695234606.9 673561836.2 819577779.7 714785805.8 856947738.5 624708877.7 621809873.3 885441937.5 677066198 581473793.6 853089382.1 877735566.8 928587593.6 673347809.3 876083787.6 947167533 986653195 686614294.6 941579878.1 947904471.2 755419250.7 946135808.2 458450541.9 361206888.1 680671446.2 876144329.5 902030128.9 713294570.2 677438187.2 633760294.9 904209137.7 947480629.5 641098744.8 335387740 900705915.9 881213751.6 799832484.4 732799870.8 743345995.4 1018921613 649719293.5 664625730.7 850389494.2 483857295.7 914075768.2 351524558.2 966466748 888356088.5 905682477.8 908002843.3 930926944.7 698971848.6 963273982 685780862.2 906497562.1 942188014.8 917923037.2 901330362.2 541132598.8 933206473.9 940723415.5 893634201.8 1089892566 929859411.4 861324076.2 866990239.8 934043120.7 786928060.6 810527771.4 528415792.8 513645737.6 807485084.4 830922184.9 795335704.6 773951556.9 903804180.5 773196950.1 872964323.3 818376108.5 796809395.1 799001971.7 809430495.1 493105310.3 781885410.7 604054622.1 660669940 530520020.1 895899459.7 880990651.4 878168431.3 864684680.1 836062074.2 829765680.2 564435987.3 812980922.5 813250645.8 834839195.9 619636085.3 828668360.3 827201778.4 830160962.2 827597915.5 552844830.2 822650598.5 845832108 836105504.6 639350377.4 310675671.2 672564743.7 845839864.2 887995068.7 745777144.4 893555221 881351462.4 582307752.6 578824100 693695596.3 610815566.8 675371842.4 643393025.4 402028882.3 856484946.6 773638033.8 1039059465 599626659.6 610188989.1 1025802784 916134498 1005301536 1002208887 941273719.6 966367975.8 940426106.6 916984598.3 695360518 97.9913_277.4 - - - - - 97.9913 277.4 4 97.9974_274.2 1300640.6 2896742.1 2461865.4 2968583.6 1791812.2 2234612.5 1726453.3 2138657.7 2015876.5 1697389 1846324.5 1555749 1773713.5 1693853.4 1711491.5 1527287.1 1942531.2 2064793.5 2363681.2 1510344.1 2213685.3 1011699.8 1435803 1815632.5 1990269.8 2608414.4 1981954 2594393.4 1794934.8 2182971.8 2238053.7 1879298.8 2704055.4 2477028.4 2241374.4 2842867.9 2030668.6 2495103.7 2732876.9 2021757.4 2578059.8 2290493.2 2048423.8 2456267.9 2553342.5 2483246.4 3044530.6 3068017 3146800.6 3147726 2689301.1 2714051.8 1551268 1905694.2 2346207 2343778.3 2720188.3 2585401.9 2275924 1951295 2484382.9 1762387.9 1920886.7 2476128.4 2117922 1967030.2 2298895.3 2009014.2 2512482.2 2320594 1958543 2318092.3 3024637.5 2232581.5 1455884.8 2464772.4 1740405.4 2492856.1 2897755.2 2760968.4 3041246.5 1980161.4 2337210.4 2556235.4 2357840.6 2315988.4 3035631.7 1673453.6 2512258.2 2262682.8 2119248.8 2857510.1 955089.5 638365.6 2124856.3 2193299.6 2380969.2 1513004.5 2071854.8 3131528 1607374.7 2237111.4 1640999.9 2897358.2 2307173.8 1565396.4 2699827.5 2315187.9 1860055.8 1408374.9 3016592.8 2125051.3 2391221.5 2709629.5 1745635.3 1619835.7 1580022.2 2201407.7 2085059.1 2113419.4 1830088.6 2683171.6 1160423.7 2279255.3 2326277.9 2107638.1 1985582.2 2472213.9 2271369 2557587.1 1715468.8 1217863.5 2216424.7 2655027.7 3119010.9 2334151.3 1889908.9 2639862.7 2637516.1 2717849.8 3101294.1 1869957.1 2638552 2847834.4 1307754.5 1997922.4 2335589.7 3099607.4 2012032.8 1941445.9 1854107.7 2523265.5 2312065.1 3111095.7 2644417.1 2541217.6 2390128.7 2184037.6 3166793.3 2338342.8 2362838.8 2841866.3 3010132.7 2293347.1 2220156.3 2118492.4 3156358.7 2412645.8 2793440.7 2444037.6 2830551.3 1819991 2932378 2445980.5 1849271.3 2504937.9 1600638.3 964753.1 1059390.2 2312841.5 2336452.9 1735150.6 2329673.7 2160585.6 2426354.5 1523941 1895607.9 2210214.1 1727774.1 1710238.9 2161882.5 1954546.5 1886896.6 1787166 2448129 1711428.5 2582109.2 2586661.9 1138012.5 2627093.6 2944914.9 2323856.5 2837987.1 2625639.8 2963880.6 1901002.4 2041460.5 2515132.4 1969055.2 1425791.1 2726047.9 2812710.7 2563945 2011027.3 2707148.9 1585625.6 2499213.2 2510313.3 2002427.8 1524855.2 1263066.6 2302943.6 2062309.5 2745652.1 1125096.5 2543657.3 2591503.1 1303196.6 2175094.6 2327234.8 2537747.8 1587846.9 1564110.3 2136284.7 1987955.4 2824222.1 2146481.9 2546039 2029894.2 1463042.9 2343310.1 1859990 2077906.7 2171070.8 2013857.7 1488093.3 2803457.1 97.9974_274.2 C01998 Acrylonitrile;Propenenitrile;Vinyl cyanide M+2Na-H Unique NA 97.9974 274.2 4 98.0086_291.3 6821947.4 4451637.9 2322631.5 1936004 6753424.1 5046245.7 5706787.6 6418886.2 7249917.9 7367299.4 6784771.9 4818301.3 6919582.8 7058836.7 6471793.1 5441170.8 6485415.9 5733274.1 6169322.7 5736000.8 5948071.6 5459235.9 4757056.2 5564553.1 5409069.5 2261893 1677065.2 3092646 3780412.2 4299686.9 4634388.9 4539386.2 4529912.8 4359785.8 4430787.4 4527661.7 4497497.4 4222373.4 4249123.6 4167285.9 4065172.2 4038597.3 3799931.1 4082570.4 4011679.7 4222559.5 3359935.7 3742225.3 1390210.9 1930203.8 1090732 1463747.6 3171877.4 1346994.1 3745206.7 3871540.3 1796482.7 5623525.5 4908069.3 2477691 4565841.2 6981645.7 6587409.9 7272356.3 6571725 5030663.5 7204878.5 5975858.2 6459813.3 5360659.2 3491740.8 3184351 3696959.6 3053270 2530195 1196366.4 2905396.7 3377959.2 4684059 2538784.3 4117385.6 3087563.7 3896808.8 5203508.6 4270514.2 3841048.4 3150889.4 3801468.1 2187230.2 4149473.3 3218844.7 4274699.8 4838904.2 4603980 4109779.4 5374210.8 5243717.9 2777461.6 2661708.9 592461.3 1767782.9 2326618.8 728227.7 2518719.3 4582245 4834534.4 5439705 5544424.3 6118962 6402026.6 5208178.5 4337650.5 5178083.6 6801310.7 5147966 4926856.5 5987579.6 5397347.9 3630922.2 4759171.9 3866901.3 2603998.2 3266617.9 2537337.8 4753801.6 5202325.2 5485461.9 4968058 6254559.3 2446522.1 4174103.8 4400351.5 4380433.6 3684451.9 4865525.5 1071901.8 5237675.4 4143961.5 2954641.8 1820412.5 3366288 2864598.6 1854444.5 2043998.2 3534089.5 5814952.6 0 669611.5 1710824.9 1291740.8 1837376.6 2942358.7 4104516.3 3082680 3478281.8 7207816.5 4717151.1 4700391.6 4063822.2 4302099.5 4553908.3 4849614.7 3189638.6 3091762.5 4821874.6 3110238 4218560.6 5428258.8 5784594.7 4569869.7 6698581.4 6368971.6 4993209.1 1097701.1 1280434.9 4077911.8 3088539.7 1559077.8 1890233.6 2810616.5 3197756.9 1828937.9 4508449.9 6019973.4 5136825.5 2888250.4 4299757.9 4925256.9 3505971.6 6195988.9 2648096.7 3698782.4 5292322.7 2612222 4506958 2905644 2798997.1 2894585.8 0 0 0 2452678.4 2521584.8 3476455.9 1472864.7 0 2510143.2 6048044.8 2392009.6 4300491.8 830479.6 1656029.2 2624627.7 0 4614171.6 4726270.6 7020817.7 6770434.1 6510355.7 6970348.7 6475803.9 6290385.7 2406111.3 2502989.7 3356561.5 3350512.3 3564971.1 4005046.2 3968381.3 2598208.2 4699272.5 4089835.6 3881806.5 3240563.5 3434148.8 3155637.5 5152198.3 4952138.9 5232308.1 4363675.1 4222812.5 3394361.7 3153112 1935283.5 2787849.3 2457716.9 3930955.5 98.0086_291.3 - - - - - 98.0086 291.3 4 98.0136_20.3 5039346.5 2223284.2 2112758.8 2164661.1 2356237 2166499.2 2167497.9 2190529 2088119.6 2012797.8 2068336.3 2167223.8 2022430.2 2061141.7 2079064 2246914.6 2007431.9 2011253 2064518.7 1992223 1950808.6 1600332.8 1896310.3 1845441.2 1938690.4 1832024.3 1755341.5 1817573.2 1860155.7 2136202.8 1844742.8 1855784.6 1966406.1 2154223.9 1898667.4 2098822.1 2211084.6 1877298.2 1834139.7 1946415.9 1905529.4 1930419.9 1820740.3 1812716.3 1759063 1871592.5 1816780.8 1829351.4 1646889.2 1755369 1746087.5 1886044.1 3027499.3 2655609.9 3244309.4 2513966.5 2042240.1 2038027.5 1903055.5 2162464.6 2057856.1 2083405.3 2379852.8 1903282.2 2186935.4 2017585.6 1847769.8 2247953.8 1940519.5 1868037.6 2638673.7 2110298.4 1471771.3 1739923.6 1596030.1 1694789.2 1947372.5 2201517.9 1792167.5 2094075.6 2373968.6 1775202 2000460.1 1785847.6 1767707.3 1821801.1 1813619.2 1773894.4 1698620.1 1661612 1862102.9 1898251.7 1902792 1504434 1910021.1 1858206.4 2308943.5 932519.8 1235007.9 1274608.5 1566693.1 1421068.6 2452346.4 1721163.5 1692265.6 1563266 1827709.4 1861691 1908584.3 2302874.3 2293666.4 2109942.3 2147659.9 1753708.2 1818678.5 1850809.4 1915626 1591222 2258107.9 1939058.1 1678094.5 2228402.4 1824141.4 1474178.8 2634709.6 2189948.7 2740333 1932655.2 1917627.1 1824664.3 1860009.7 1899263.5 1847822.2 2484249.1 1790185.4 1831627.7 1933064.3 4023366.5 1844826.5 1720283.7 1629116.1 1810054.3 2082289.1 1815975.1 1867173.4 1813883.3 1544042.5 1807410.6 1757636 1389475.1 1836070.5 2767126.8 3023943.6 2066323.9 2518996.6 1983415.6 2298454.2 2015874.4 2075760.2 1817176.2 1750741.1 2493479.7 2048522.6 2362627.2 1785801.9 1833992.7 1520071.8 2419844.6 1747734.6 2330123.3 1668172.2 1849427.3 1858654.7 2101067 2850547.8 1720119.8 2753429 1829411.9 1636803 1672969.3 1699332 1488684.8 1775008.2 1634830.5 1785416.2 1873328.7 2549199 1775883.8 1835608.7 1659781.4 1915677 1831624.2 1814965.1 1864026.3 1648931.1 1781347.5 1394638.4 2365586.9 1374021.1 1798868.7 1478828.5 1200349.6 1746717.2 1715099.8 2020099.6 2117131.6 1808708.2 1929921.7 2126816.5 2021951.5 1874243.2 1969275 2340565.5 1922334.1 2055824.8 1824144.7 1986537.8 2058032.3 1896162.6 2054329.8 2062859.5 1951537.1 2318683.6 1773782.6 1714764 1544338.5 1456619.8 1964095 1729600.5 1767462.7 2294082.1 1936605.2 2025497.3 2056419.7 3624904.2 1744301.1 2160161.9 1854496.1 1697410.9 1783202.7 1538710.1 1646231.6 1809469.6 1889755.8 3049483 1552834.1 2723704.2 98.0136_20.3 - - - - - 98.0136 20.3 4 98.0136_206.2 6836624 8330620.5 4546775.6 9223040 6818820.2 9137869.4 4862401.9 13176278.9 20393201.4 23954194.1 4610114.3 7060734.3 4831105.4 15286121.3 10661491.4 3770359.8 6934972.7 8574410.1 3667122.9 9442855.5 4545643.7 8636143.9 4882883.3 19624763.6 4251471.9 4787550.1 9035502 3769655.8 4508265.5 4943791.9 4352822.3 4702265.7 4899211.9 6256880.6 18279263.1 4457554.1 3756041.3 5357518.4 9388763.3 14778550.6 3754346 8449159.1 7229096.2 10815046.5 4949414.8 4048443 3992133.8 3680403.1 5109733.7 9871276.3 7557792.5 9759405.8 3883034.2 0 19017282.4 4221873.1 2537875.4 2803676.2 3382430 3245044.5 6111182.8 4734309 7838368.2 9411834.3 11369427.7 9427168.4 19548301 11396555.3 11714900.5 3163008.3 10304768.9 8067170.2 5968937.3 3135720.3 9299334.1 2462550.2 11794307.5 5516574.2 12547361.1 13741401.8 5973879.1 7620899.1 10929642.3 6948857.2 1107271.3 22773467.2 3052510.4 7359164.9 5594218.3 4085753.1 12441687.4 6600965.9 2751566 4114319.7 4571948.3 9141550.2 10217638.4 8356052.5 6103784.3 5287666.6 5883149.9 12537073.9 12157240.6 10255131.6 8154269.5 4804189.5 8574993.5 3928911.1 5785880.5 11234410.3 2395501.4 9056202.2 12181015.8 5833646.9 4621087 2940948.1 4335924.8 5647639.8 6669011.9 15325835.6 6524192.9 7232615.3 11899677.3 5419250.5 4057204.7 14121197.3 3755311.1 3817919.9 14267240.7 12103001.4 2616563.6 6492071.7 3877386.9 22020985.1 4623558.1 5874523 4734260.4 6693722 2744156.8 2050049.1 5301584.6 3083848.7 14290458.6 3298716.5 4689563.8 17364802.3 11047333.9 10930479.7 2222342.5 3931972.7 7627072.2 2824672.7 2253123.7 5053748.5 5982335.8 2377249.9 16859939.9 6995277 7279714.5 6961445.6 4571544.8 3993480.3 10755063.2 4235537.1 3470269.3 12220130.4 1494502.6 7571038.7 7078314.5 7414383.9 5201799.6 13608939.8 6348335.4 12561615.6 4335751.2 10101737.1 5382589.5 3507603.3 2118486.6 9024469.5 5008213.5 3195382.3 5904971.1 19163160.2 5080427.2 7742522 11435434.1 19645532.7 10393648.9 15093344.6 3494150.6 11999282.7 4294732.5 11009654 3425970.4 3837502.1 12951053.5 16444970.5 13399388.2 13891534 9332238.4 6285179.9 512612.1 3410143.3 4646751.7 4763562.8 12132604.4 13590702.1 2237218.8 7916390.1 6292351.2 4426067.6 20257626.9 7984893.6 3637801.8 11994778.8 8176271.8 2322138.4 8173350.8 14962076.3 5904054.9 11219198.5 7479053.9 7403151.6 5515875.5 635258.8 10948123.2 8676375.2 6814400.4 9544180.4 16224679.6 9820832.1 8742453.3 4590755.6 6003055.2 7976151.3 8665531.3 11673524.7 6599319 6883729.5 1435987.5 2453993.8 6983548.4 2551956.1 3514666.4 4108449.6 6887297.4 98.0136_206.2 - - - - - 98.0136 206.2 4 98.0164_207.4 0 0 0 0 2551974.1 1490985.6 2438093.4 2374429.3 3243781.6 1949448.3 1619340.7 2528838.8 2453027.1 2198414.8 2733399.3 1417736.8 2943430.5 1950581.4 0 3638435.6 2395034.4 2833224.9 1978008.5 1366672.6 3187855 0 0 570108.7 4510274.2 0 2780403.2 1897628.7 36632.1 0 2848266.3 0 0 2246991.5 1484812.4 1262935.3 1470551.3 2354001.6 1671456.7 2496063.8 3343940.7 3150256.7 2867352.2 1764687.5 0 0 0 0 0 0 2143941.5 2766037.7 1973058.9 1683555.1 2711477.6 2951181.2 2581264.3 0 3369227.3 2388768.6 3227390.6 3974035.9 2798188.6 2193846.8 3130950.2 3860835.9 0 1742268.4 1979255.5 2101221.7 0 0 1966916.5 3176242.5 2254710.3 3805174.7 0 5133792 3939492.3 966938.2 1757209.9 2612623.4 2046563.6 2402761.4 2532520.4 1474784.9 1374096.4 0 1715288.8 1664418.1 948426.9 2031678.1 1359521 0 0 0 0 0 0 3167862.1 2328586.6 2643241.7 1881659.5 3278999.8 1380397.9 4299440.6 3182092.3 1802460.6 2401162.6 2010463.1 217711 2566885.1 0 0 2758958.6 1717099.1 1181485.2 0 1795271.9 0 2856010.2 1304399.5 4193467.9 2623472.1 0 2436587.4 1532495.5 0 2872933.8 1580958.5 1399047.7 0 1950797.9 0 2425132.3 1935110.7 1989648.3 2317229.9 2654300.6 2853251.7 2130776.6 1593346.2 810823.8 0 0 0 0 0 1946420.4 0 2136278.9 821015 803696.3 0 928364.6 2260691.1 2386180 0 0 0 0 2398543.3 1603865.6 0 0 0 1727813.8 2206185.8 2369428.8 0 0 0 0 4678619.1 2214213.7 3438695.6 0 2762514.7 1373944.7 3507240.7 2602536.1 2219709.5 3287438.5 2000572.3 3976905.5 2425324 1454567.8 3150782 1946633.3 3436963.3 2614097.8 2561459 0 0 0 0 0 0 3094556.6 2362973.5 3593804.9 3420696.8 3408511.7 1753698.5 3256562.5 0 2479881.3 2550045.2 2717968.3 3968154.2 3549681 4388019.8 2674422.8 2664708 1524218 2620352.9 3459695.2 3182091.6 0 0 2523166.4 1828372.7 0 1938109.2 1457742.7 1453596.6 2365616.5 2155550.3 1451584.5 1409205.9 0 1451337.3 1341684.3 2785893.1 0 697510.2 1690809.3 1111216 1568293.7 0 0 0 0 98.0164_207.4 C01962 Thiocysteine;S-Mercapto-L-cysteine M+ACN+2H Unique InChIKey=XBKONSCREBSMCS-UWTATZPHSA-N 98.0164 207.4 4 98.0229_263.7 0 0 209923.8 0 1346551.7 260229.1 1345772.5 1274103.1 809206 0 489606.3 1088656.8 838297.8 703393.5 1064280.7 1068007 465539.3 552764.5 456124.4 1071718 747289.2 380770.8 597631.6 987876.7 0 567558.5 882829.8 292167.9 957654 604620.6 670591.8 807974.1 773069.2 1480028.4 0 1186657.8 0 519060.8 777013.3 943967.5 771081.2 720231.5 393287.5 1426633.5 711191.3 963024.7 990807.9 802842.4 482540.7 0 0 0 0 0 750259.4 1166790.3 751220.1 0 834095.5 0 931338.2 1025941.4 137413.2 797424 768677.3 178566.3 424566.1 494488.5 1176657.1 772489.4 466213.9 572040.5 0 0 963394.8 0 817057.9 530023.4 465398.4 1152263.6 442588.7 1513039.9 1220444.1 1156233.2 1010367.5 631246.7 936598 488124.8 848446.6 507070.9 489848.1 889386.3 832432.6 1270538.1 1107865.6 447638.3 310224.5 0 895766.7 461160.1 0 0 436090.5 620937 369638.4 369053.9 610794 380146.2 758667.8 1244535.8 201862.5 619148.5 920682.7 1609957.4 708802.2 724168.8 681690.4 547476.2 1234769.5 869781.6 689958.2 633235.8 796479.3 0 1006247.1 1130939.7 765214.9 1270512.7 951240.1 956122.8 609346.2 987909.9 104416.3 503048.2 861194.2 1162433.3 1421851.5 1236695.6 807928 364921.6 902981.5 799069.9 905823.5 793243 739813.2 895416.4 0 0 0 988120.6 1018343.4 1543786.6 0 481485.5 0 789761 0 512281.7 685977 0 680459.2 0 0 0 584293.4 660657.5 1321990 0 0 0 0 272098 0 983932.1 0 0 0 0 435902.6 0 0 0 607391.6 0 543426.5 0 0 0 0 0 748153.6 554973.2 0 0 752343 1000654.5 521938.4 0 0 0 0 0 0 0 0 0 0 0 0 260589.4 892332.3 0 0 828813.2 837355 0 0 1261784.8 591701.1 450216.9 0 531878.7 0 0 1056496 688921.4 0 0 854843.3 408793.4 872771.7 0 0 1055173.6 595832.5 0 521947.6 673218.7 259572.3 1142722.9 966112.9 0 991592.6 1161864.7 0 316129.7 1198887.1 98.0229_263.7 C07272 Maleimide;25-Pyrroledione M+H Unique NA 98.0229 263.7 3 98.0236_82.8 2012954.9 0 0 0 523578.6 732234.2 706710.7 633381 1006648.9 813253.3 771841.6 1245864.1 517647.3 2413277.2 859248.1 775134.1 465880.5 1024108.8 551933.1 711537.4 661032.2 1123167.4 1378111.6 1759705.4 656816.4 3755304.6 2343040.2 792745.6 1255625.2 675207.2 662680.6 760315.8 0 381752.3 796664.5 1201290.5 0 689273.6 889785.3 528599.7 528031.4 604047 803361.1 589996.7 1159036.8 826734.9 895073.6 733845.9 0 0 0 0 0 0 1473630.4 675888.7 742344.2 617775.1 467145.9 859479.5 912553.3 480254.8 931214 2324645.6 1526148.2 573552.1 759380.5 435311.8 1901740.8 1818831.5 2091649.2 678231 899922.1 793361.1 333456.5 0 502718.4 1081129.4 633767.9 2549555.3 519556.2 2159309.3 2510913.9 494383.6 499785.2 1656972.9 519217.5 1061385.1 1103091.2 325447.6 680546.6 277392.5 792589.7 887519.8 1367979.3 536563.6 657655.4 0 0 2052478 0 0 652478.2 685686.2 3749463.9 2286591.9 2040750.1 655060.8 1767090 2925877.7 827516.7 1381218.7 828224.1 878637.9 517982.3 672672.2 664814.9 1686040 725392.6 762460.4 736286.2 1992178.9 784399.5 0 718344.1 873602.8 1209157.6 645215.9 445914.1 723240.5 1221178.5 790270.2 980081.3 725671.2 932440 989364.3 561715.4 808276.6 766564 677588 782455.1 860139.6 787520.7 635928 676837.1 964823.7 0 0 0 0 0 1603879.2 926489.5 442565 1074390.1 210343.7 687452.1 298229.2 358597.7 924331.3 807616.2 1116280.6 2689174.7 0 640470 945197.3 686295.4 898656.9 835515.7 1051965.7 494838.2 942723.1 821967.6 2880295.2 0 0 0 969185.5 950108.6 970423 3214726.2 827591 1335862.8 727033.9 917523.1 691688.1 0 941305.2 1009855 628308.3 803034.9 612291.4 762390.2 1221487 766231.4 894546.8 154595.9 0 0 0 0 0 917583.7 759201.9 819287.7 926297.1 974698 1121815.2 1273437.9 724931.1 1054598.6 1316184.5 1065039.7 939889.1 646616.6 987929.5 2289925.2 839915.7 758939.1 842119.5 986151.4 1017862.8 0 0 953201.5 810932.4 960917.5 693945.5 625687.8 1068884.8 1026506.5 1280422.7 662864.8 554686.1 4349872.3 742031 770082.8 776973.5 392423.5 891864.5 949406.9 809989.6 681856.9 462579.9 0 327566.2 575015.3 98.0236_82.8 C07272 Maleimide;25-Pyrroledione M+H Unique NA 98.0236 82.8 3 98.0344_98.7 0 2023836.3 1626865.9 0 0 0 0 0 0 0 0 0 0 0 0 0 1396941.1 0 0 0 0 0 0 0 0 0 0 0 0 0 3623945.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1724655.8 0 0 0 0 3058976.3 4843067.9 0 2726624.3 793692.3 0 0 0 0 0 1020899.2 0 0 0 0 0 0 1523842 0 783867.1 0 0 0 0 2411423.4 0 0 0 0 0 0 0 1045751.5 5636349.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1699218.3 3590360.5 3606151.7 0 1959342.8 0 0 0 0 0 0 0 1443211.1 0 0 2404340.2 967121.9 0 881254.1 0 566686.2 0 0 0 0 0 0 2247400.8 1389708.8 5861231.8 0 0 0 929706.9 0 0 0 0 2499631.7 0 0 0 0 0 0 0 889257 1078747.8 2754071.6 1937864.2 5537027.7 3504189.5 2739261.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1314583.3 707057 0 0 0 0 0 0 0 0 0 0 0 1409087.2 0 0 0 0 0 572328.6 0 0 0 1838979.3 0 1279256.1 0 0 0 0 0 1422707.9 0 3944546.5 5208937.5 0 1936900.6 0 690606.5 0 0 0 0 2408503.4 957408.5 1147442 0 0 1375124.3 0 0 0 0 0 4799244.9 0 0 0 0 1267127.1 2641579.3 0 610501.6 2356082.1 1309961.5 0 0 0 0 0 0 0 0 0 0 0 0 0 1122147.7 0 1962506.2 0 98.0344_98.7 - - - - - 98.0344 98.7 4 98.06_207.9 1849645.9 1724579.3 1304353.6 1321855.7 1467629.8 1496816.7 1459460.6 632960.4 1677764.1 1378519.8 1510206.8 350066.4 1667951.4 787056.4 1281637.3 1169892.8 1379396.5 1009605.9 1002908.6 965557.8 708258.4 1568007.9 1659991.7 500793.3 1566539.8 1158807.6 1825844.6 928828.2 2317892.9 1537616.1 846298.7 592263.4 1369969.5 801306 887099.9 904725.2 257702.8 831412.1 540062.2 1334844 1415324.4 989312.8 1468772.3 977983.8 1288462.6 1403759.8 700280.4 1602732 896250.3 2101373.4 1797065 1651778.7 1821624.2 812256.6 1145647 815442.7 1470724.8 1077677 891785.4 519028.9 1093892.4 884985.3 1363932.1 837178.1 711926.1 1468169.5 2249226.9 817419.7 1029601 1250432 745703.6 893153.6 840584.9 1193165.9 2765820.8 1766485.5 1798906.2 1487019.5 1180365.2 923773.1 1456918 1816304.4 1434035.4 1231137.1 1029708.3 1212034 807740.5 1233071.5 975951.1 1066496.2 1462183.8 609961.9 1020295.7 561065 1200686.3 2023197.9 1193752.5 1596367.8 1345449.9 2100908.2 2798033.5 1962704.7 1893249.7 509830 657413.2 543817.5 1670592.5 1141487.1 1356009.3 658210.6 1401800.5 1303356.2 1205452.1 805326.1 1053988.3 1116803.9 2082557.6 1045908.1 870417.2 1623748.2 1148494.7 1191472.8 651566.6 1028793 722038.9 1021614.4 1735801.3 1128322.7 1005935.8 981982.7 710009.1 903182 1655709.5 960912.2 1573056.3 1410887.7 1450384.8 876681.5 910653.5 961539.9 1191092.8 1305560.6 995384.1 982361.5 1524658.4 897389.6 1849814.8 2031968.8 1254672.7 1524755.4 1537681.2 601960.2 1359273.7 1731909.9 1037976.3 1071182.7 1607270.4 1330900.7 1041672.3 1022748.8 1885633.8 1414246 1750690.8 1128736 1013921.8 1051982.7 527540.9 703882.7 930482.6 1048612.2 738238.2 1562752.2 719842 1951472.3 814517.8 941154 812086.2 890791.7 769463 677599.9 1379366 1176333.9 1384694 1266123.3 1460848.6 1196026.4 2144890.4 1331537.4 1865204.1 398943.2 2393134.1 1047944.9 1137213.6 1668762.3 1245063 670061.7 1246494.1 866853.9 1820240 1217682.4 2145870.9 2144003.4 1304144.9 522826.3 896807.6 886616.4 1419648.3 1199122.1 679715 840084.2 1134685.3 1481653.9 1714526.2 1319648.9 899026 1656939 1149535.9 511734.7 1213148.5 933386 1148958.4 1017223.3 329033.5 1586472.6 856806.2 1101634.6 778678.3 1106420.3 2310083.4 1127491.6 946138.9 456542 1362637.2 1293382.2 2008422.5 1405036 1592991.5 1275955.8 1229809.2 1297915.1 1667807.8 1038112.3 1491354.3 2071132.9 674348.3 1330047.7 864796.3 98.06_207.9 C01471;C05986 Acrolein;Acrylaldehyde;Acrylic aldehyde;Propenal;2-Propyn-1-ol;Prop-2-yn-1-ol;Prop-2-yne-1-ol;Prop-2-in-1-ol;1-Hydroxy-2-propyne;1-Propyn-3-ol;1-Propyn-3-yl alcohol;2-Propynol;2-Propynyl alcohol;3-Hydroxy-1-propyne;3-Propynol;Ethynylcarbinol;NA 1986;Propargyl alcohol;Propynyl alcohol M+ACN+H;M+ACN+H Multiple InChIKey=HGINCPLSRVDWNT-UHFFFAOYSA-N;NA 98.06 207.9 4;4 98.0601_17 8719241.8 694945.5 1752169.8 3397424.7 295147.7 605408.7 485063.3 1202305 372755.5 398612.3 395255.7 262328.6 378646.5 450867.8 0 242184.1 682274.7 414939.7 334399.6 788612.3 202675.5 948084.4 287228.8 295994 421405.3 2520271.1 2458879 279040.4 1227632.2 135722.1 703495.2 564893.9 1046343.7 280721.9 129684.7 2263119.5 349400.8 357294.5 569958.6 529361.2 496867.2 322001.7 546678.6 671942.2 479800.6 1213462.5 506078.6 281153.4 2671540.5 3046047.7 741882.7 0 3260491.5 3374622.2 619813 178238.7 0 241908.6 122149.8 407980.6 291443 129681 482505.9 2749421.9 249985 908483.9 458261.1 1633517.5 275778.6 679284.2 664792.4 0 829426.4 1498514.5 2657225.5 799666.3 428703.3 205449.8 513593.4 493775 2332009.3 199922.4 274966.5 940581.4 415404.7 697085.2 306460.1 1091098.4 0 301284.7 258182 2084716.3 1558009.9 568528.1 824278 644284.9 349134.7 3466802.1 4051520.4 1249381.5 774188.5 899480.5 980638 752820.7 608618.6 606375.7 825409.5 1026144.5 637676.8 671101.3 691400 957140.3 734211.6 631897 642229.9 667592 651350.7 623202.3 1145683.7 696195.4 622726.6 622812 673060.3 1220110.6 637945.3 9177782.2 609634 601660.7 608420.8 595331.9 629425.3 708902.9 680402.4 1297938.7 677587.8 570168.8 702856 651714.2 617984.8 549912.9 598875 643326.6 791000.2 646083.3 639450.6 7761904.9 1270920 1332492.1 639825.5 420475.5 2294162 4184697.6 262868.1 312196.4 371498.5 155153.1 0 275708.1 306942 297616.9 347842.7 392380.9 2807890.4 1703784.1 111777 97350 94877.3 210542.5 231726.4 334004.7 0 203874.4 318877 2807622.9 2997402.5 154094.2 2945411.7 443724.5 2084804.9 234969 624964.9 926921.8 361210.1 684465.9 105168.5 1247066 2694234.3 174118.7 1913451.6 427032.7 476136.5 1339893.7 1299200.3 536925.8 3820146.1 205676.2 2387323.8 965204.9 0 788183.2 3069929.7 171252.2 411052.9 273812.9 654604.6 737923.2 321761.9 402486.1 277110 522357.2 507129.8 470162.3 447992 667169.1 803041 449187.1 527361.3 486525.6 367284.3 502296.6 234506.1 441151.2 2296138.9 2922402.4 206324.1 427124.7 305546.7 601471.8 439073.3 612773.5 523422.4 147339.1 386340.2 652930.7 526046.9 568194.8 517382 729898.8 604059.1 503801.4 8889009.4 584172.3 839137.4 1449642.5 2660780.5 764075.9 4075472.1 98.0601_17 C01471;C05986 Acrolein;Acrylaldehyde;Acrylic aldehyde;Propenal;2-Propyn-1-ol;Prop-2-yn-1-ol;Prop-2-yne-1-ol;Prop-2-in-1-ol;1-Hydroxy-2-propyne;1-Propyn-3-ol;1-Propyn-3-yl alcohol;2-Propynol;2-Propynyl alcohol;3-Hydroxy-1-propyne;3-Propynol;Ethynylcarbinol;NA 1986;Propargyl alcohol;Propynyl alcohol M+ACN+H;M+ACN+H Multiple InChIKey=HGINCPLSRVDWNT-UHFFFAOYSA-N;NA 98.0601 17 4;4 98.0964_234.8 9033379.2 5181514.2 4882524.5 4446204.9 3343956.9 1891051.8 2044050 4248887.1 4505686.5 5499049.5 4066786.9 4012309 3639202 2014756.5 1988847.6 3113384.7 838104.5 4838729.9 0 3109016.8 4819527.8 1721224.2 8494576.3 3705633.9 3703938.5 2561477.7 5289852.5 3192423.3 2745018.8 1576164 3645046.5 6671735.6 1020154.2 736624.9 3294765.3 2258408.8 1544522.4 5685298.3 3955501.3 5375057.9 4705168.6 1277755.7 4298875.2 2789344.6 4805442.2 5007364 2169931.7 5443788.2 6256025.7 3933809.4 3993843.9 3436713.4 2558492.6 1853515.6 7149526 3755203 1880382 3115305.1 6641116.8 3663894.9 2660603.2 4921373.2 3755847.9 3875513.7 1891296.2 1542406.5 4609086.7 3082357.8 2909460.2 3967241.8 8034449.3 8321057.5 5137589.6 6720004.1 9767294.1 8178008.6 797340.9 6336132.9 4603974.1 3505232.2 3605659.2 2703684.7 5338071.3 1117946 1925581.8 3542125.8 1882391.2 3769911.6 3383070 2848371.3 3051609 2490802 4856809.6 2400112.1 3502411.6 2773829.6 4939668.8 4709018.4 3842630.9 4105889.2 3115494.9 13002070.7 4247694.1 7078389.2 5565402.4 6734087.5 3282914.7 3470997.1 4955606.9 4446989.6 3295253.5 2823037.5 2055684.2 2616245.4 2086248.8 1837270.1 1660352.1 1078223 2652554.2 1366896 3786433.7 1104019.2 2376706.8 4564414.2 1336784.5 2401347.5 4021228.4 2352896.9 2964614.7 2173572.8 2330279.7 4452397 1765777 3165650.2 3306609.3 2068063.9 4104340 3314664.9 2649798.6 3782876 4867835.3 3516827.4 3901234.6 4703303.8 3609603.5 3266677.2 3283652.4 4074050.8 5447721 4033859.2 4171035.1 2900556 6879742.7 3126365.3 4239757.7 2107209 4151176.2 4637883.5 4238450.5 2544804.6 3484527.4 4072060.6 3791366.6 771339.1 2190263 1282100.1 2888503.2 2349117.3 2512071.7 4095407.9 2423448.3 5057563 273579.8 3925158.4 5606088.5 2147996.4 2489690.8 3670211.9 2060546.9 2969154.9 4906855 5294188.8 1278733.4 2686096 1964815.5 8250797.7 4252119.8 6821477.3 0 4789794.4 2767124.4 6078616.1 5744029.7 3628710.6 5442298.4 3921620.6 1584820.3 3565994.4 6950668.5 5207088.8 4122194.5 2757858.1 1930323.4 3085627.8 1057986.5 1399196.8 4253844.1 4777733.2 3277132.1 301253.5 3119081.4 5184530.4 3372788.1 2197014.6 4423907.9 5260525.6 2425569.4 5811436.3 3096051.6 4775851.4 3465097 3248311.9 10905477.5 2622846.9 1373399.4 3299261.5 3522970.8 4762435.4 3208659.4 5107642.1 3243425.7 4645554.9 6605976.1 4349283.5 4922668.5 4855909 1657604.9 4931196.2 4027655 2352532.9 2080053.9 1230739.5 6629874.9 9263591.8 4148943 5064691.8 3238699.7 98.0964_234.8 C06547 Ethylene 2M+ACN+H Unique InChIKey=VGGSQFUCUMXWEO-UHFFFAOYSA-N 98.0964 234.8 4 98.512_289.5 226288705.7 102267106.1 43717861.8 10735977 105818841.6 404728747.8 20808235.7 44331356.7 401902774.5 138968151.9 398721614 78435887.2 77458565.4 71477026.3 300139117.1 187499267 0 0 246362376.5 47041871.1 22506577.7 113453579.2 0 50224416.5 174889466.4 17091927.7 0 199194389.4 77645242.2 0 0 0 0 13161443.9 23546678.6 0 0 0 260521511.8 32202107.1 34837367.5 106417427.4 205907949.5 63346646.4 33922170.1 0 3933546.4 33477829 0 0 21846914 32835752.8 193238791.1 75246551.7 0 69453295.5 63765667.7 45005980 50821473.3 271961655.1 174413086.7 59198117.3 117604130.4 89554653.6 47198937.5 528273544.6 20875068.7 422837652.3 167937884.5 46233164 251033618.2 0 64902281.7 445127832.2 203579055 27545183.6 27214184.1 52440125.9 23783786.9 84821127.9 195893513.7 146444614.6 40821163 19297754.5 20350945.4 258122804.4 27201157.2 27451048.7 8645476 23439999.6 2187976 125730445.3 123398075.7 38125839.1 16889667.8 19635651.4 1179358.1 20048874.4 7150134.2 20595690.4 35987081.9 36460065.1 103703055.9 136052745 72337753.5 40218050.3 21902383.6 44588328.5 62188464 41186204.9 158294226.7 69177808.9 411844432.2 40317856.1 127602840 52865466.4 116411545.1 58361689.4 85407426.1 32461488.3 54165245.4 39139518.3 560889758.8 41338430.9 37566117 32030715.9 162676314.7 13384017.5 48786835.9 83714660.9 46660477.8 38308416.6 44816780.9 69501222.5 29069910.9 46740011.4 37752997.1 132718260.5 54122073.1 31820425.8 165391520.6 30029742.3 45914844.1 46683010.6 27616263.3 297298347.9 535517345.3 75295689.6 30658355.8 72854694.2 432050308.5 44588201.8 354210089.1 37454482.5 329900862.6 16812346.6 95125683 32971666.2 546828100.7 61213541.9 26980036.4 35034818.1 125884721.6 24500180.2 19573346.9 95590505.8 137881700.3 24187854.1 22553428.9 33430613.9 25523405.7 34543586.2 36897870.4 346663893.4 27239747.8 13573889.2 22937768.3 235720117.2 30441631 28330171.6 29441006.5 13399586.3 20788515.3 65809414.4 30317791.4 39173103.1 148717611.1 185454034.9 121390217.3 187279293 25587503.7 39342969.8 30614870.8 23041665.1 20616959.3 169536262 30371500 217034271 33770808.8 370643957.2 61323982.2 49998566.6 48795600.6 81429922.3 55140627.2 53616102 102151302.4 51070079.9 54802440.7 55435344.2 63190324.1 62942035.8 803859750.2 67130353.9 67681571.9 70971656 69114712 51969310.8 57768963.1 59545925.4 58495925 71317598.2 91498157.7 48015699.2 53557513.5 59526407.4 60247741.4 56389196.1 55728401.6 50696956.7 114520803.4 60268955.6 54355676.4 241425409.3 98273604.6 65371781.4 60416368.9 47385065.7 52311920.4 60312473.6 63087769.3 145536606.4 47403582.2 43973510.9 47548973.2 49024699.6 48450477.9 98.512_289.5 - - - - - 98.512 289.5 4 98.5152_111.4 1028704.9 2137623.5 819610.9 672491.1 794789.9 984229.1 1061764.9 1151071.3 999598 1135349.2 1072491.7 1001348.2 1174536 1131040.5 961156.4 1046967 790802.2 749346.7 916953.3 894107 848486 886121.1 817711.4 891166 793959.9 379944.4 207950.7 625463.5 758779.3 605022.9 757290.5 728279.1 761886.9 685492.1 726133.1 1044067.8 1049590.5 946672.9 778967.1 758802.9 836175.3 743216.8 773933.5 737354.2 902877.4 771433.1 776925 738569.8 776954.2 337363.6 757407.9 26450.6 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2975620.9 2964119.2 1532746.5 2587594.6 2435199.7 2956222.1 4947588.4 5036326.5 2924906.7 98.9753_116.7 C06752;C18247 12-Dichloroethane;Ethylene dichloride;Glycol dichloride;Dutch liquid;11-Dichloroethane M+H;M+H Multiple InChIKey=WSLDOOZREJYCGB-UHFFFAOYSA-N;NA 98.9753 116.7 2;2 98.9841_291.3 19764861.5 37697369.5 0 0 36618780.8 28472827.4 19123329.4 9924280.9 9675383 16482463.2 8432807 15810529.5 11153995.9 7277730.2 13307032.3 12300141.6 14378556.1 15681823.5 11460312.8 10728901.5 6538722.1 16969411.1 16567141.6 11617228.5 16549729.6 0 0 42889666.2 22017173.1 12550224.6 15053708.1 15361142.8 15409111.9 11867318.7 11054739.9 9158341.9 11346909.2 12045004.4 10041653.7 15841649.5 10837843.6 7995748.1 6497473.4 9411855.1 7175367.3 6904104.4 12664488.6 13130342.3 32725290.6 0 373316477.3 163731637.7 199009010.2 259791148.9 17872871.8 5479646.8 1526148.6 710529.8 4011616.9 0 3715270.9 0 640004.4 217772.2 409295.3 0 531440.3 0 3410620.5 456776.5 0 0 1621538.3 0 130629627.6 77529500.6 0 5448062.1 2826312.8 3726847.5 0 0 1202925.2 110976.8 435688.6 1912282.4 0 0 869671.3 607945.1 0 0 0 138551.5 0 0 280130.8 70837960.1 122048373.8 168744162.8 121525820.1 218173517.6 212532589 10318146.3 12211571 10923100.5 6839809.9 693665.1 2428588 0 0 3043521.7 0 1407222.9 1281820.3 0 0 0 484302.5 0 0 1543516.5 269797.7 51101828.1 14060493.2 2472183.6 2448502.1 0 203130.1 1114951.7 1041509.6 0 0 459651.5 1796374.4 167719.7 0 2619084.5 666151.3 0 0 103610.6 0 0 1721895.9 0 153004124.5 170562670.4 146912648 241857460.6 220195548.5 0 13244720.2 6597708.3 5128824.6 4206866 6721450.3 2061960.8 4329912.3 2375752.7 3235040 4612631 2431759.6 1861661.4 2457064.9 6452293.3 5098563 6294300.9 4393819.1 3021755 3117851.6 2423168.8 2749564.1 12597139.9 0 9840881 11516382.5 2938042 2232707.4 9671581.5 2622748 5435889.5 4092116 2793770 3424963.4 4194067.6 3895380.9 2441200 6912710.8 5210360.2 4282373.3 4198982.9 3600378.1 6447468 5184193.2 2990794.1 97577632.2 70789437 246497126.9 216574501.3 176813251.4 173784730 21971107.9 5232369.9 8425468.3 4374316.7 0 3714653.7 4270982.9 2305991.8 0 1557636.6 6960814.9 3231502.4 5256999.6 3346646.9 439161.1 0 0 0 3405152.5 2353797.8 182626856.8 204839169.7 18457697.8 4219568.9 6563902.9 3379089.9 217498.6 173947.9 2065415.6 1777051.1 313267.5 2978539 0 339457.3 0 3548942.6 949372.8 0 1136370.3 0 0 0 0 15886487.9 17064585.6 98.9841_291.3 C12554 Potassium acetate M+H Unique NA 98.9841 291.3 3 98.9884_123.9 4084400.2 5522210.7 6844417.9 7487404.6 2201261.6 3737045 2889185.4 4056506.7 2162079.8 4797480.1 5762488.2 1861325 2289966 4564688.7 3925897.3 5264246.6 3545566.8 474338.3 3518863.8 3883933.2 245012.2 2287818.9 4331636.3 4507456.2 2943073.7 6098248.9 8372463.8 4194271.1 5130940.1 5745495.3 1141990.4 3784666 1746226.3 2995150.1 3391242.2 5420264.7 2941805.6 3423919.2 1593382.2 2864251.8 1725292.9 1606642.8 2373450.2 4620342.8 376960.9 2230856.7 5058182.4 3990466.4 6088288.8 3716053.4 4805442.5 8224263.5 2413850.9 11592671.2 2562431.8 2605748.6 2561501.4 3077432.7 4280397 3125870 2389681.3 3683707.7 2529441 1552140.1 2151595.7 2367005.2 4003066.5 2513128.2 3799059.8 3975335.2 2906086.8 2707647.7 3745666.7 2447618.9 6313296.5 4470463 1822394 3761381.3 3725034.2 3898509.7 3411904.4 2269495.5 2615932.5 4067256 3127138.5 3599164.1 3276036.2 2707430.8 3981653.9 2792969.9 3234652.9 5098291.3 3143821.5 2705281.8 3535145.5 4243678.6 4014038.4 6051094 7109142.9 8576133.4 8338141.5 8525686.2 8303041 5240198.3 5165078.9 5141283.8 3648932.8 4303574.3 2406577.1 3120245.7 4130050.3 2652406.7 2342000.8 2892689 3402636.7 4238085.7 4316393.8 3647086.6 2826923.1 3819122.7 2962142 3306117.8 1921110.6 7091219.5 2358039.2 1307864.1 4551639.3 1806518.4 967459.3 2444229.5 3545824.9 982536 4787550.3 3910348.7 1878851.1 4099122.7 1488938.2 3138511.4 3522490.4 2263802 2437270.2 2063017.3 2244337.1 3578208.2 2895603.3 4210590.1 5486990 5024468.7 6849116.5 4439965.8 10065338.5 4386515.6 4604715.8 2631968.5 3616265.4 2863895.1 2355781.9 3668336.8 2534534 1194852.1 2231639 5017383.2 6069273.5 5003144.1 1578364.5 3496944.2 3799825.5 2921473.9 4863014.1 2214907.5 4020863.2 4887521.7 2002810.6 1053194.1 4131980 2338826.7 4038670.4 2704808.6 1695623.4 4023669 5498591.3 4193533.2 4051042.2 4203694.5 4170958.6 4325197.5 2601402.6 2401376.6 2182377.7 1911566 3610289.9 3180415.5 2630753.4 2599582.1 1382762.6 4743708.4 8927436.4 5494143.4 4030680.4 6752986.6 5417358.5 1258999.8 3225150.6 3442794 3269816.6 3658049.4 4001279.1 3336090.6 3198465.2 2377783.3 3153318.4 3177361.2 4857931.9 295735.7 1009673.2 3422883.3 3875657 3403433.9 1263945.2 3051463 2070924.2 1772397.8 9450820.4 7872640.3 3566324.3 3486136.3 1536252.6 4015460.1 4324813.4 3291702.7 4465030.7 5157785.9 2946067.8 2350482.1 2788756.1 3244538.3 4053089.9 3938833.2 4299433.5 3539967.6 3255483.4 3120602.1 3431565.1 7586479 7309444.6 5275086.3 3435410 98.9884_123.9 C01857 Thioacetate;Thioacetic acid M+Na Multiple InChIKey=DUYAAUVXQSMXQP-UHFFFAOYSA-N 98.9884 123.9 4 98.9884_289.9 1532870.4 1652686.9 2114011.3 2632085.3 1739002.4 1523345.3 1668469.4 1993754.3 2001449.2 1872743.6 2029887.5 1975076.3 1870724.5 1792550.8 1917648.1 1699949.2 2132839.9 1680995 1888981.8 2030976.8 2075148.5 2113793.2 1731896.2 1717475.2 1747157.8 2512147.7 2616924.2 2226905 1757543.1 1713085.4 2115459.2 2009820.2 2054660.2 1953459.2 1576048.9 2129876.8 2060470.4 1883564.7 1797398.4 1701673.9 1985334.3 1877134.8 2057590.7 2225320.9 2431277.9 1981764.1 1962281 2278801.7 2953772 2622777.1 2361703.7 2020302.6 2187114.6 2340642.8 1931300.6 2015215.2 2289616.9 1566997.9 2419500.1 1856029.9 1405374.9 2227512.7 1536006.8 1506371.9 1822414.2 2082678.5 2086208.4 2026381.5 1747995.4 1901633.2 1933264.8 1617019 2167994.6 1908480.8 2734012.7 2649298.6 2489366 2190566.3 2062342.4 2126104.1 2261114.9 1545234.9 2162843.7 2054074.4 2208123.1 1828358.1 2322114.7 1609345.5 1938388.9 1824086.6 1818747.9 2359615.7 2222615.7 2226826.4 2514250.6 2091319.3 2200601.4 2072490.6 2062695.2 2219149.4 1300643.7 1892836.1 1531796.6 1815916.4 1206426.9 2101190.6 2186114.2 1672778.4 2007415.3 1977007.2 1792272.6 1768242.4 1525006.7 2255349.8 1943108.7 2140707.7 1941030.1 2052044.7 1725343.6 2008394 2279074 1995636.3 1542517.8 2131207.9 1944953.6 2247019.5 1618827.4 1954132.2 2162380.7 2093699.6 2752785.2 2019577.6 2280001.9 2101094.3 2102632.3 2344452.8 2345586.4 2035409.8 2088518.5 2521612.1 2415354.5 2185104 2094996.2 2252316.5 2185775.8 2008928.1 2167698.3 2112473.3 2624440.6 2080529.6 2168571.7 2224062.3 2450104 1999003.8 1745902.3 2409412.4 1832561.5 2046207.3 1697317.6 1852843.9 1802885.6 2362189.4 2488156 2261792.1 1798762 2366706.9 1952515.9 2053436.1 2440796.9 2407554.5 1750633.3 1787796.4 2033473.2 2258495.8 2528780.6 1974116.6 2089503.9 1235401.1 1460775.5 1648119.7 2169182.8 2109303.3 2166158.1 1920713.5 1923882.2 2215081.3 1960403.2 1734065 2581380.7 1615169.7 1891945.6 2102891.9 1991651.7 1968825 2274172.1 1808634.9 1983599.1 1760691 2242802.7 2238343.5 2271644.5 2010104.8 2026942.5 2108083.1 2652074.6 2071105.9 1766102.6 1982660.1 1986788.8 1692542.5 1838334.3 1569521.5 1598625.4 2273422.9 1968740.7 2101180.2 2356581.2 1504692.6 1307843.7 1464994 1527262.9 2109216.2 1958884 2233069.8 1654115.6 2095779.1 1657635.8 2302617.6 1993432.8 2015536.9 2371321 2232462.3 1735560.7 2242633.5 1867071.8 2403247 2294804.1 2283144.7 2100996.4 2088629.8 2290855.9 2146506 2404363.8 1752224.9 1821138.1 2462995 1842703.5 98.9884_289.9 C01857 Thioacetate;Thioacetic acid M+Na Multiple InChIKey=DUYAAUVXQSMXQP-UHFFFAOYSA-N 98.9884 289.9 4 98.9947_112.1 7428266.9 55129365.6 56061600.8 57883640.8 30264210.9 26892916.1 25750184.2 29117340.7 27318461.5 26870877.8 28357341.4 27226974.2 26199084.3 25746516.4 26960596.8 25630296.8 24432062.7 25473502 26737289.1 25571790.6 26810649.3 25053416.8 23507329.6 25107408 24384331.8 50786950.8 49100070 25921625 23597813.4 23570064.8 26135066.3 23994508 26799072.3 27677667.9 25902935 28759658.8 27755789.7 27948629.7 27802261.9 19550176 22454845.4 23280735.4 22461245.9 24087589.3 26756295.4 26866803 28000326.1 25955219.6 42554825.3 43598931.1 69860169.9 44540488.8 39725450.8 60832238.4 25203510.2 24118652.2 24729895.5 25409885.3 23853841.7 24740312.8 24788295.8 23388883.1 24426059.6 25589124.4 23587419.6 24661442.8 24128867.3 24909094.1 24545166.4 26033360.6 26512994.9 26443535.2 27627002.7 26820360.4 43656550.4 79472594.9 25333100.1 26637876.8 27412070.9 26043953.7 26118479.8 21915678.9 25352152.7 26056329.2 25127501.6 26730911.2 27087266.7 23585624.1 25097820 26109524 25816358.6 25976231.3 26948240.9 25634786.8 26661620.2 26158087 28218714.3 55498757.8 53339760.4 61780439.7 52315045.4 51868680.2 65865716.4 30414498.2 30148133.6 32959578.8 28143424.8 27522922.8 24225379.1 24530289.9 22997851.2 24530864.2 25021030.2 24781863.9 24132549.4 25469557.8 24884390.7 25931569.7 25143732.5 24482242.8 24919380.3 25133810.5 23852712.2 48616774.8 23798835 24706835.4 25351660.1 25663009.8 26312281 25117972.1 25570762.7 25635891.8 26181549.6 24715674.3 25199970 25490248.5 25608278.6 27207064.1 26373227.4 26318558.4 25949804.4 25721219.8 26809541.4 25802289.1 25621340.9 24598532.7 49702914.5 46562434.3 82581765.9 51358689.8 65102112.8 31859743.9 25239550.2 27148307.8 25548170.6 24173481.8 25961168 27657041.3 25508667.2 25750282.4 25375683.8 23802840.9 24851146.4 23644517.3 24821840.1 25073167.7 24471921.8 27327896.8 28593181.7 25234638.6 28433704.4 26565914.1 25737175.9 74948688.5 32665203.7 26310814.4 26420395.4 26454281.4 27599581.4 27073666.7 29538461 33708497.2 26723821.8 26120789.8 27047550.3 25398178.3 25110353.5 23273326 24053928.4 23657934.1 27381906.2 26802145.5 24841251.6 24749930.9 23047546.9 25481446.8 37665586.1 33775203 65435307.4 49196276.1 53432332.1 51028352.6 24339090.5 22816397.1 23670600.6 24391217.1 24783939.7 22035943 19688467.1 21750428.4 22350664.2 22529890.2 22558753.3 23887629.7 23235830.2 23028777.6 23352927.5 22812598.6 24298696.3 25094096.5 25189586.8 25381903.2 77115707.1 68260447.6 27052690.6 25945437.2 27736157.6 26234772.6 26622418.5 25662268.5 25102566.6 26071411.3 27832692.8 25419632.1 33444498.8 25486726.8 27851615.5 27205449.2 29017862.7 27510425.3 28464440.2 27623096.6 31214251.2 42024052.9 38960909.7 43211962.7 27303000.8 98.9947_112.1 - - - - - 98.9947 112.1 4 98.9947_295.6 6938232.8 18585810.5 18071486.6 19376466.2 13930228.5 13540413.4 13619439.4 14370329.1 13690420.6 13363162.5 13349516.2 14406430.6 13867797.2 14238666.2 14187806.7 14634413.2 9390983.5 13917619.5 14813362.5 9380715.7 14455870.4 9386569.8 10706446.5 14378188.8 14404840 20018484.8 21895081.3 14299292.5 14311177.7 14184238.6 11778254.8 15110738.9 16135266.8 15925419.4 15646861.4 12555998.3 16467465.1 15794722.1 15985407.7 13880226 14852536.6 10325993.4 15236379.2 15561352.6 16173885.4 16054431.7 16594072.6 16412144.4 20446876.8 14830323 19780139.7 19014419.9 18334426.3 18266329.3 15583245.2 15076121.4 10620728.4 10849621.5 15586926 15554589.4 14728582 9779844.7 14655170.4 11200516.7 14463441 14546922.6 11057916.3 10046593.7 11289976.9 16308596 10919396.9 16260658.6 16809434 9971218.7 18089708.8 17797961 16967480.6 16141714 16775235.3 10517915.1 16843137.7 14742196.5 10692591.9 16234634.9 17373933 16474180 17339939.8 16109438.3 17004513.9 16120345.2 16112393.2 16265032.5 17681876.5 10480921.1 11939296.2 16479024.9 10975101.2 17368328.8 18712173.2 17997221.8 19160613.1 18339487.5 18306886 19699773.1 17875394.7 15260966 13275083.8 15737786.1 15098504.5 15289879.5 11255814.7 15623074.6 11250323 16273867.8 15327624.8 16126814.7 16243338 12909417.1 11989592.5 11552053.7 15842021.2 15222029.3 11835330.4 15891115.5 16431035.7 13212292.5 15916668 16641030.1 17641228.3 17078945.5 13394305.9 13052238.5 16866332.3 16768932.9 17564727 12187442.8 12552459.9 15646729 12409037.2 4433480.4 8762213.3 16971186.2 12811151.3 17035509.3 17390799.2 7879519.5 13136344 16064432.1 13558695 17668410.9 17141269.5 13939641.2 16514910.7 18411967.4 16328584.9 17367108.5 17247713 8338839.5 17491418 16923028.2 12042084.2 17288369.5 17486724.2 13321671.8 16994250.4 15569458.8 16395529.4 7922328.9 8588846.2 16634445.2 15770524.3 16304718 16900254 13728442.1 18234467.7 8359608.5 15499666 15726572.5 16261580.6 12424691.5 16329817.8 16942735 15999178.1 11202396.8 9275114.7 15668405.4 7197551.9 13042254.2 14906834.7 15511261.6 15794236.8 11380362.4 12006273.8 15589309.4 15061329.3 15540663.7 15948783.3 15521253.5 13772221.5 16073898.8 16429934.2 15948126.6 16150910.8 15661505.1 15880119.1 15490283.3 9615273.7 15435510 15603427.4 12346626.7 10280363.5 15558759 9925086.1 15774553 11377203.9 15299212.9 11671661.2 16032684.5 15506476.4 16059312.2 15844586.9 10986224 16755124.5 16981905.1 17351806.5 16254051.4 16520329.4 11326561.3 16121748.8 16232769.2 15951559.9 15803055 16185282 10613300.4 6569770.4 8564815.1 10818483.8 16551506.9 17474453.8 12108600.9 17112367.3 17645083.8 17349433.9 17885613.5 18043069.2 17721066.4 12297433.8 98.9947_295.6 - - - - - 98.9947 295.6 4 99.0105_19.2 921402.5 202812.3 188492.4 188203.3 0 184655.7 228172.5 221944 174692.4 167427 127374.7 191225.6 112334.1 123883 612628.6 95682.8 61503.4 144798.4 94473.7 178786.7 170419.3 147576.1 0 112913.9 102248 86419 205954.3 209097.1 158189.9 86049.6 117954.2 20029.4 157126.6 170190.1 168538.4 86466.2 80981.7 65004.2 120826.8 133339.7 137152.1 115098.1 119241.2 163559.5 205746.3 82127.8 91237.2 28099.1 113139.1 0 0 107082.2 281470.6 0 489753.9 159848.3 80934.1 96703.9 37798.4 373588.4 148443.2 105898.9 193305.8 178779.8 134510.3 191572.6 0 568094.1 193438.6 184138.2 136351.3 103947.9 127765.2 153517.2 173209.3 133342 0 254680.9 141960.5 199668.5 101184.4 104145.3 126949.8 74449.9 118448.7 56479.2 221286.2 418303.2 97592.3 52896.8 111220.1 122793.7 127755.4 123861.9 109533.9 62667.7 90252.7 0 70173.3 0 0 124280.5 1335930.9 164118 139166.9 150994.1 143544 146024.8 141761.5 147549.6 158042.2 164842.5 147075.9 138845.6 159332.8 132347 148669 181419.5 141796.1 134510.7 137753.2 148870.1 141037.9 133881.9 145710.6 139737.8 136467.5 143490.6 147163.8 153362.3 151466.8 0 187077.2 204450.6 134421.5 132439.8 152033.1 238776.9 148017 136327.8 134954.7 141970.7 143883.9 123892.7 135994.9 141516 158275.8 0 0 165653.1 201290.7 204211.4 241593.7 75652.7 269537.5 12474.7 102857.2 125144.3 85140.4 93026.8 29314.2 201663.8 211917.3 127723.4 167408.4 353180.9 107543.9 65250.5 95362.9 104891.6 91723.4 109870.9 134518.3 153301.6 222196.3 197325.9 142397.4 132679.2 0 212018.9 48824.2 155859.8 70549.1 432611.6 132704.2 194502.3 251833.6 127431.5 0 127031.9 35805.4 138925.5 508467.3 76207.7 274242.3 93915.4 242206.7 489745.8 156141.1 249659.7 0 68184 84282.8 192891.2 142830.9 187550.1 192166.1 169760.9 128577.2 104257.6 115299.1 202763.7 207830.2 212776 195841.3 178639.9 244851.2 147757.2 118581.1 175760.3 90083.6 284963.1 191386.2 0 8309.3 82738.9 91369 0 185153.3 175369.5 87895 224446.7 153680.7 182208.9 570709.8 124144.5 106784.7 156765.3 119711 110323.8 129267.4 88358.8 118640 222881.2 0 236187.5 32409 99.0105_19.2 - - - - - 99.0105 19.2 4 99.0131_19.1 1961387 1223281.5 1149125.4 0 1120347.9 941946.2 1756963 1787925.6 1001670.9 965876.2 959419.8 1115517.4 1265362.5 1251753.2 1311254.4 798213.9 886595.5 928504 984700.3 1262709.7 828110.9 1078979.6 860567 1265040.5 1244279 1426884.9 1418743.1 1386781 1264965.3 1283928.3 1154416.5 681971.7 706840 1123080.6 1246887 529399.6 680892.6 1236707.7 1211817.9 1300958.3 846098.6 1272813.2 1014358 1279744.6 860521 1112236.4 1064439.2 1220196.9 1404807.7 1493226.2 1778776.2 1019521.9 1739802.7 2075242.4 1629686.9 838208.2 948074.8 1270784.5 937470.7 1673454.5 734184.7 1162216.7 1150080.4 1331783.2 1605559.5 1230988.8 948079 1318219.8 1153769.8 1233286.6 783664.3 0 1265084.7 895318.5 1072045.9 1581821.7 1683219.8 1526682.5 934768.7 1014339.5 1070504.9 924732.3 918088.7 1265437.4 1276464.4 1300103.7 737334.3 1269222.4 1339868.5 1138127.5 1004133 1227738.5 1162847.7 974281.9 573764.2 1194904.4 986267.3 1485528.9 1295123.3 1264618.7 1133241.1 1150767.3 1100652 1343110.2 1242570.9 1320703.8 1562351 1004738.5 629009.6 1594203.4 1558296.1 1072292.6 1324343.3 1440451.5 936592.6 1278108.4 1146276.2 1258339.8 802895.8 645165.4 894238.6 948550.8 1177981.7 1361162.1 1293776.3 819036.5 1452472.4 932485.2 1167851.9 1079456.3 1218636.2 1286063.4 0 1115165.2 1262594.9 1387281.5 715415.5 1459539.7 1074740.7 1286273.6 1095683.4 1404837.7 618227.7 1072864.7 811260.8 1500445.8 1504738.5 1586523 1849182.8 1209785 339662.1 1216054.9 1678569.5 860611.6 1034529.1 953886.4 734526.6 1395921.6 1214617.6 1176745 1407587 1111592.8 705771 1090324.6 1059061.1 1437645.4 1212552.9 803484.1 1317035.5 863202 1020996.1 1131719.5 1297976.8 1337517.5 1278872.2 1680875.2 1252358.3 1537614.6 1289188.1 1123677.6 1366386.2 984695.3 1516923 871981.6 939954.6 1043365.3 1333043.9 597936.1 1396209.1 1406165.8 1345857.6 1553638.4 847667.3 923304.3 748159.6 1505932.5 0 1120394.4 1242049.9 834476.3 1204968.4 894860.4 947613.9 657852.6 860917.3 1641279.3 1050775.4 1442466.6 1387437.8 1700519.9 666405.6 1305709.8 1298061.8 1370564 1413940.3 1473439.6 1040990.1 764106.1 1480967.8 1555959.9 1305717.9 0 1577190 1071707.8 1121247 1212322.2 1284454.2 1418008.9 1127337.3 1146070.4 868796.4 1277612 1292159.8 942840.7 1418597.7 1267660 1374381.9 1246336.4 1235720 811003.8 693627.3 586200.8 1184200.6 1231671.2 1207706.5 1458246.6 850690.1 99.0131_19.1 - - - - - 99.0131 19.1 4 99.0134_286.3 16827223.1 32505421.1 639572 278012 4810935.5 14209140.5 5476541.4 2062981 35959661.8 2436861.2 25321921.8 3571464.2 4405448.2 2168723.4 24305177.2 3635650.4 1883851.6 4517707.9 12747355.2 0 4048078.9 9800482.3 2895022.7 4114485.5 12428035.5 422499.2 1372851.6 7907640 3852236.7 1012676.5 876793.4 671687.9 838899.7 578923.1 4905993.9 834561.4 1923274.9 593785.4 13487338.8 7242259.9 1087224.9 9101196.5 9258836.2 6728164.4 1500971.7 840810.2 561255.7 1249545.3 0 0 54537.4 1745456.7 9822847.4 2519531.3 485368.4 244566 1144719.6 5298679.9 602313.5 14651242.3 4234416.4 1502032.3 19060331.7 6295168.7 957027.3 39780422.7 1538232.4 35469550 5865315.1 1059204.6 12477654.4 1504454.7 1328710.8 1687886.5 7433827.8 9703227.2 561723.7 1693394.7 2098798.7 5246058 9940526.8 9692872.8 1661000.1 1008762.8 1230998.4 14719905.2 2380423.4 475782.4 1129108.3 1405932.7 12760883.5 7876517.4 9316388.4 671931.9 1692769.5 6358891.3 23408911 1721198.3 622530.6 1601837.1 687796.6 5026560.2 2174396.6 3417786.3 5267869.8 1474272.5 11905135.1 2034388.4 2716215.6 1096546.5 19468543.8 4003431.1 25564679.2 1115147.5 9692125.8 1599304.1 1467420.7 2382046.4 4524810.8 1733809.9 2549063.9 3118676.7 1792673.9 893951.7 1143506.3 9944329.3 10482619.6 2522798.2 1568853.6 3666041.1 1901204.1 2316816.5 1908951 5943124.5 2492548 2007194.6 2241435.2 8261941.8 2486111.3 2016138.8 17068079.2 2277835.4 4101867.7 1007724.9 2356240.4 23950925.3 44237940.7 7584286 1090692.5 3288448.2 29152323.4 1005569.8 19053984.7 1951639.9 22786371.3 1863461.8 7877861.5 1955252.5 39329650 4988552.2 734476.4 1908454.7 3030064.2 1691457.7 1559183.3 9007712.9 10344925.2 1570520.7 1323337.3 1855810.9 1715647.2 1726702.1 4429487.6 24837842 1126938.6 1225053.6 1071557.1 16385188.9 1158814.8 1036131.6 1636922.4 1881900.4 1725085 3023909.2 1794211.5 1490264.6 8729082 1402326.4 14195744.3 10223885.9 1396259.7 1705885.8 1582467.6 1675115 1302672.9 10734575.4 1310520 14459926.2 1563738.1 16442801 2352788.4 2343122.2 2224093 9080312.8 2398405.5 2188649.8 7281491.8 2305434.8 3019793.6 2975967.7 2736537.1 2726396.6 54194732.5 3479521.9 3064251.2 7474852.3 6303364 3231855.2 2941462.7 3875758.9 3057115.9 14217446.5 5291697 2767043.8 2305003.5 2238876.5 2537099.6 2682258.7 3159169.6 3470038 6696858.9 3187317.7 2646729.2 18096139.8 6589337.7 3555395.4 3216220 2763684 3323129.9 3800744.4 3847858.7 11111485.3 3505693.3 3040361.8 2575680.5 2000217.4 3043957.7 99.0134_286.3 - - - - - 99.0134 286.3 4 99.0198_202.3 4370013.3 3204471 3395771.4 3670811.3 4331349 2330457.7 2099559.7 1852975.6 1890469.7 2619973.9 2655922.5 2753125.5 2479626.7 2459342 2288007.3 2036189 2537406.2 1787811.8 2264925 2449107.8 2459448 2459227.6 2763408.6 2742862.8 2598006.7 2959539.4 2843576.6 3119649 3495406.8 2779651.9 2315276.9 1810229.1 2311181.5 2114697.6 2486199.6 2517794.7 1926444.2 2188223.4 1520063.5 2037723.4 3218231.1 1458097.9 2328181.3 2993930.6 5738273.4 5618495.3 6219597.2 4741643.3 2299997.8 2098193.5 10958875.5 7626111.7 6268790.6 6494163.4 2368576.8 1979089.4 2175707 2777108.7 2570540.4 4149659.6 2518516.1 3655501.6 5452110.6 2050402.8 2367908.3 4263301.2 3444432 4176049.9 6265333 4924805.3 1878566 1403131 3299506.4 3107586.6 4325564.4 4199088.8 3106219.2 5486509.1 3548455.3 3741583.7 3120256.2 6049174.2 5680403.5 2855719.3 2347444.9 2540071.7 1908594 2373823.3 3360140 1461652 2368607 3893660.6 829890.4 1981327.8 2493932.2 2674138.2 1705430 1852536 1775514.3 4062007.4 3469582.6 2047425.3 1705883.6 1482904.6 2322008.3 2297695.9 3516785.2 3089399.7 2805548.1 3560679.6 3669817.5 3136523.3 2150659.9 2620078.7 6981636.7 3758268.3 3814807.8 2762907.6 2023762.3 1814890.2 2042785.2 3333768.1 1463672.8 2926084.7 2653075.6 2509787.9 4553134.8 2315035.7 2365847.9 2480357.3 2845603.1 3410641.9 2647665.3 2440124.7 2960418.7 1351348.7 1182640.1 0 1351567.2 6778067.5 2199041.8 1251491 2955636.5 1529228.2 1637846.9 1098993.9 3366744.9 3538407 9058969.7 6792096.2 7601738.7 602067.4 1131932 1672520.7 3328398.2 981213.2 1311667.8 2101967.1 1695048.6 3114936.4 2289706.5 2160270.9 2791258.2 1133560.6 1208275.1 3183682.3 3485438.4 3931946 1705629.7 2884054.2 3238154 2471199.5 2154090.8 3744035.1 569426.6 3521708.2 5878929.1 3114840.2 2084919.8 4968629.6 5579203.1 3290766.7 2623890 3633118 3256241.8 3384764 3073858.3 2765404.8 7311628.5 3844683.8 3386478.1 4338513.6 3834849.3 2941902.7 2016060.2 3386539.5 2351522 1853712.9 3025371.5 5908830.4 3322735.2 3060957.5 4215006.7 1661237.3 4296781.4 3987706.3 4549291.5 3345183.8 4203082.4 8021446.6 4740246.5 3470408.3 3531216.4 4361288.1 3645680.5 5366551.2 2699158.5 1998627.8 3875353.9 2497259.1 4894978.5 2429695.9 3764065.4 3990198.1 4251522.8 1999772.9 4568934.4 2529789.3 1653812.8 2731742 1118557.9 1327078.6 2009960.3 1746734.7 0 2666869.3 1430221.8 1765491 2531447.9 1545437 1199902.9 520361.2 1785427.4 1283798.4 1241321 2543238.9 2916400.1 99.0198_202.3 C00603;C02766 (-)-Ureidoglycolate;(S)-Ureidoglycolate;Ureidoglycolic acid;Ureidoglycolate M+H-2H2O;M+H-2H2O Multiple InChIKey=NWZYYCVIOKVTII-SFOWXEAESA-N;NA 99.0198 202.3 4;4 99.0421_99.4 2908989.5 1504690.3 1107051.7 1272285.1 0 0 821893.2 666499.8 0 0 1018697.8 0 0 0 698539.6 5217811.3 629525.1 0 713077.8 0 1103066 5301462.1 0 0 0 1540395.8 930253.6 945499.1 988014.4 0 636425.5 1437496.4 905942.2 2538769.7 2343351.1 688352.1 893886.2 997059.6 863015.1 1618051.1 1504027.3 1169016.7 926241.3 0 1079237.3 987190.9 851015.7 984468.6 1164611.4 0 1577515.8 3539499.8 2439722 2699806.1 0 0 838225.7 1234901.9 0 0 2369896 1955251.1 373020.2 0 0 456476 0 0 0 1308612.5 0 274781.4 560655.1 556796.4 1962084.7 3149694.1 0 1000671.3 816644.7 619319.3 736233.1 0 1470073.2 888771.4 590260.2 544153 0 814108.4 753389.5 1712991.2 846745.6 2160479.5 264067.7 250432.8 827401.6 0 907067.4 1937054.2 2248464.7 4061668.5 3545242.5 2585586.7 1886243.3 0 821022 739442.8 1682732.1 422199.9 665413.4 821948.3 0 1403447.9 1214629.5 0 1175393.2 0 0 809890.3 592604.4 728540.7 476244.2 1284979 969061.2 2201440.8 1374626.9 0 1612798.9 1255968.6 610596.8 0 0 0 0 974016.7 0 0 1084654.2 1328610.9 494902.1 986709.9 978364.8 0 1392286.1 861175.1 873497.1 1194613.4 3952947.2 2645233.6 0 4307190.2 0 1871649.3 0 0 1036922.7 0 0 0 635643.4 858608.9 735492 0 1000065.6 0 751730.8 1184964.5 726038 959182.7 1117084.2 4989424.5 1044730.3 4555698.4 0 1415538.8 1330758.1 0 987808.5 773668.3 0 1000167.5 1369965.9 1576237.2 0 843196.6 1105910.4 1071034.4 917260.4 835220.7 0 677502.7 3240612.6 989672.1 820461.7 913077.9 901273.9 1006275.8 0 0 1967289.2 0 0 0 1756381.1 0 0 0 971672.4 0 915496.2 0 898558.6 1435804 4005636.8 0 1016158.6 0 1815226.9 1416243.5 559149.8 1277150 1886920.6 0 1187897.8 3472225.3 1334548.5 1302303.5 1513059.4 1442321.9 0 1241877.7 0 906619 0 332226.6 607253.8 730874.7 1498948 1245783.4 896627.7 834698.2 780029.8 0 670067.3 1253527.4 1724067.9 0 0 99.0421_99.4 C00583;C02457;C02912;C02917;C03975 Propane-12-diol;12-Propanediol;Propylene glycol;Propane-13-diol;13-Propanediol;Trimethylene glycol;(R)-Propane-12-diol;(R)-12-Propanediol;(R)-Propylene glycol;(S)-Propane-12-diol;(S)-12-Propanediol;(S)-Propylene glycol;Isoxanthopterin;2-Amino-47-dihydroxypteridine M+Na;M+Na;M+Na;M+Na;M+H+NH4 Multiple InChIKey=DNIAPMSPPWPWGF-UHFFFAOYSA-N;NA;NA;InChIKey=DNIAPMSPPWPWGF-VKHMYHEASA-N;InChIKey=GLKCOBIIZKYKFN-UHFFFAOYSA-N 99.0421 99.4 4;4;4;4;4 99.044_289.7 1811607.9 2262464.6 194031.5 1981739.4 1884302.7 2123342.6 2063994.2 947624.8 1693070.6 325819.9 2766737.6 4048315.6 3687402.8 1091650.1 2222602 2292634.5 3686834.9 3379657.7 5131156.1 1686826 4459259.1 3904728.7 1915171.9 2476895.7 2229002.7 2885890.7 885153.2 1633747.4 3508539.1 1855076.9 4178633.2 574843.5 5553291.1 4053042.1 4578885.4 4031531.4 2306701.8 5606948.1 1447419.8 4880414.4 1095949.9 1123925 839001.6 3073834.8 3666572.1 4604528.2 3123173.3 571209.7 1360997.2 2031429 2275299.8 1494253.7 1975428.2 2277187.7 571786.2 1184850.1 3565051.1 1370570 2942364.6 1647283.4 1525465.9 1557729.7 3443509.1 1379328.3 3175010 2065935.5 1823659.4 2694078.3 1888302.4 1885912.2 4031243.2 2294763.4 3217033.2 1507476.8 1188465.8 1858180 1348704.9 2183572.8 915837 806197.7 1156095.4 2387297.3 5540389.8 1921895.3 3200062.5 3915529.5 2032091 4423115.6 675645.9 2664292.5 4356582.4 1693198.6 782075.6 5818844.3 5602404.5 5006908.5 5386142.6 4733335.9 4572370.8 5804612.3 3091464.3 4376276.2 2376863.5 1132689.2 2984244.6 1517020.2 657104.7 2943549.2 912529.1 3181212.9 2888725.5 1098496 2083918.5 3549893.7 5528050.9 5238290.8 4975570.1 4385396.7 3992272.2 5068399.8 1054502.2 2103720.3 1346634.9 3802791.9 2902709.5 939859.4 2753457.1 1266131.3 2536004.5 549703.5 4433276.9 1452991.3 2097726.4 4608714.6 1373629.5 4452002.9 2622008.2 601643.6 1694210.5 3610555.6 814397.5 1640271.7 1510798.4 2316596.8 2702969 4005516.8 1448974.3 6598098 1546422.2 3589279.8 6632122.8 3305399.7 5170248.3 3213937.6 2532782.3 991887 1380871.8 1593490.9 728983.3 2488564 674329.4 1238431.2 1872173.2 4325082.3 3003604.3 2399065.6 693448.4 3435638.3 4102820.4 2475699.1 2953993.7 952877.9 1668385.4 2458703.7 4132630.3 962320.9 3644263.3 1540342.1 4039897.1 6750984.9 2789167.7 1678611.1 1309058 2213706.9 3524965.6 996979.6 1320249 568226.5 5572224.7 2208131.5 5899931.3 1570639.8 1717089.8 2812295.2 2445124.2 2867723.6 3637082.7 2818379.8 2095467.1 2953020.9 2353235.6 5163345.1 2109223.9 2577459.9 666386.2 2497033.2 1546364.1 2549200.8 2142174.9 896256 3122921.6 1052149.9 2797065.7 515428.5 3623567.2 4475737.6 2895242 4649165.3 5978944.9 2586942.1 2700986.7 5196305.4 3311230.2 1953435.2 3613553.6 880760.6 6699492.9 1155663.8 4383424.1 5560614.6 4158532.1 1264139.5 872803.9 2357483 4128158.1 3196867.5 2164574.3 2134061.5 2203084.5 1122770.1 2450370.5 798660.4 1554381.5 5272378.5 4072218.1 2185152.5 3974314.5 99.044_289.7 C20441;C20578 Furfuryl alcohol;2-Furancarbinol;2-Furanmethanol;Tulipalin A;2-Methylenebutanolactone M+H;M+H Multiple NA;NA 99.044 289.7 3;3 99.0804_103.6 3262395.7 603728.6 1142425.2 1503944.4 1358838.5 1622667.5 1061081.1 2073420.5 832411.3 974716.5 786795.9 1193741 1552798.8 1293539.4 1318005 620748.9 1185927.7 873062.4 946194.9 473074.5 1513837.8 900730.6 643221.5 535257 969569 637719.9 475628.3 917919.8 1608498.4 1176057.1 1542735.9 1818074.2 683438.1 1519527.1 1372603.1 486694.6 739966.7 1403969.7 1422459.2 1253123.4 741805.9 753978.1 2199263.5 987280.7 1043070.6 817436 873324.9 990729.8 695595.3 545131.7 484914.8 579192.9 811573.2 2265151.3 1635474.2 1156864 1536857.2 648783.1 131352.7 998952.8 847332 1430013.6 1319746.5 1039583.5 1182515.3 1469323.4 1741302.1 1926175.5 816490.8 818628.6 797723.5 2041313.6 318867.8 1683109.4 925113.3 862206.2 1634084.5 521437.9 1793378 1567845.3 2266975.5 849527.8 609032.8 968264.6 505601.6 1003211.6 1204747.4 674450.7 1422190.5 1522264.5 715426.3 657963 622717.3 1400487.6 687057.5 829864 976117.8 651804.4 955067.1 1372299.3 1127663.3 1180456 993855 1413838.3 1460357.2 941942.7 1130733.4 1895074.8 1814646 1598862.3 897975.9 1497834.4 1478778.6 812542 1081206.2 1112340.9 794762.2 1149117.6 430393.1 624419.8 876959.1 1061638.9 891162.4 808483.4 675387.3 1459941.2 532946 205559.5 1252576 214295.8 1876510.2 1771566.9 1543763.5 989420.7 1118779.4 1015462 1367186.2 336009.2 772749.2 732199.7 828007.5 2038732.9 2338834.9 940511.8 297028 1045519.6 1359989.7 1089282.7 275351.4 408237.8 953345.8 945854.2 589328.5 479036.8 1466438.7 1156777.7 1673279.5 678178 647477.5 1108795.6 386366.3 903294.9 753440.9 405094.4 490262.7 898012 1066074.1 468038.2 519026.2 1236310.3 1041338.3 1326925.2 728967.6 1136538.8 690963 1721150.9 969467.3 1829944.1 1594183.3 2412571.2 2429531.5 1338834.6 1382121.7 1247557.3 2501850 1293820.7 1077568.7 562444 1603394.7 927124.1 507228.1 1597208.6 1032820.8 1269521.1 1058153.5 1320861.3 1075050.6 527661.8 1684936.5 1391248.6 990153 1269125.8 813847.3 917533.3 610987 1606171.6 2082808.8 1424779.9 1451836 419720.6 1799159.3 1292114 1541045.9 1700895.4 800244.3 2263691.2 1506685.5 375877.9 1548092.3 718819 876537.1 1565642.1 1119659.3 451867.2 1518715.3 824327.6 1028944.6 1257622.1 1161205.4 802512.6 1055668.8 999300.3 284648.4 911884 456829.6 342282.8 546850.5 1004318.5 800684.5 790548.1 1211979.9 1530174.9 2590379 1014953.7 952977.4 1245671.7 2179293.6 99.0804_103.6 C00414;C08497;C16310 Cyclohexanone;(E)-2-Hexenal;trans-2-Hexenal;Leaf aldehyde;3-Hexenal;(3Z)-Hexenal M+H;M+H;M+H Multiple InChIKey=JHIVVAPYMSGYDF-UHFFFAOYSA-N;InChIKey=MBDOYVRWFFCFHM-SNAWJCMRSA-N;InChIKey=GXANMBISFKBPEX-ARJAWSKDSA-N 99.0804 103.6 3;3;3 99.0804_16.5 2047686.8 687575.8 1083713.9 944470.8 953813.7 835278 850597 834039.9 984866.1 835490.9 1256614.9 895183.8 945842 721431.1 818698.9 828240.2 1520018.8 809709 884452.2 878568.8 890329.9 1843304.7 825011.5 1828701.1 843059.8 749752.2 715225.3 1046814.9 792106 837582 1266165.7 781070.7 828837.1 924406.7 773609.6 870918.9 1050102.7 1520896.8 1097820.5 884372.6 29546612.6 794172.5 891601.3 889866.6 3099935.5 4761995.8 708754.9 695728.7 693876.4 566611 688359 1161965.5 606492.1 660049.8 1348531.7 495807.7 1936915 1013519.4 1248315 903583.9 732101.1 1303325 686984.2 2080858.8 1326352.7 1150372.2 936410.3 1976684.5 1195771.3 3321716.1 712876.7 1198877.5 1450458.5 1018215.9 1124494.3 854068.3 388683.4 1120220.8 897737.3 1291598.3 1354667.8 5677780 1131186.8 825559.8 1948743.4 670337.7 834343.8 1016425 830781.9 3608914.8 4567399.7 912032 1529231.4 736069.6 1377483.1 988972.2 1046166.1 575276.9 691845 539579.3 0 0 0 4720983.1 259610.7 0 2115952 468042.1 156336.4 3640318.8 1849958.2 3691848.4 634699 1607748.5 397380.9 264138.4 0 160172.7 0 0 0 7214898.8 371251.5 300692.9 219433.3 387625.8 1247824.1 308021.6 1163236.4 5257873.8 612300.1 983572.6 415635.6 3594935.4 481767.4 895440.1 1107689 1402121.3 4873495.9 1654451.4 1683816.9 800271.3 4074156.2 3879443.5 719701.4 1836371.7 696928 816905.8 1365663.6 7294.9 0 627447.7 904940.4 1021372.6 654804.3 2955760 643851.9 1571411.7 179686.3 4316796.3 764842.7 404428 456507.2 294428.2 540669.8 0 80333.5 76397 578996.1 2630639.4 299860.3 6783018.5 6038221.6 0 680659.5 10669569.5 1509608.7 1892722.8 1203556.4 676577.1 2219716.5 555601.7 1644083.9 1222049.9 758872.7 495990.1 3273674.3 673858.1 627481.1 2051633.2 886664 2216335.9 396657 881912.4 2272102.9 1811322.1 111166.8 0 0 265136.4 293560.7 102612.1 3389540.9 502712.7 462682.6 793856 15478127.1 468288.5 336232 243180.9 1146420.6 1571430.4 2309475.6 1634614.2 1105074.6 2998435.6 349012.8 1182174.4 1573858.6 1635744.5 1527109.9 869275.9 1305382.3 1670092.8 151422.8 381707 2511571.6 1682406.4 485660.4 1758351.7 201929.3 1075328.3 1638854.1 372114.4 0 69467.4 741103.2 604945.2 843731.9 650999.9 749992.6 1608407.1 3046919.4 1207122 513107.8 1825305.9 1046243.4 99.0804_16.5 C00414;C08497;C16310 Cyclohexanone;(E)-2-Hexenal;trans-2-Hexenal;Leaf aldehyde;3-Hexenal;(3Z)-Hexenal M+H;M+H;M+H Multiple InChIKey=JHIVVAPYMSGYDF-UHFFFAOYSA-N;InChIKey=MBDOYVRWFFCFHM-SNAWJCMRSA-N;InChIKey=GXANMBISFKBPEX-ARJAWSKDSA-N 99.0804 16.5 3;3;3 99.0804_239.7 4123848.8 2169579.3 2649179.2 1663227.3 1786282.6 862978.2 1786385.5 2111090.7 1373238.8 1422713 1443194 613626.6 1522563.1 1875826.1 1820431.8 1961536.5 1027111.7 541776.7 1312258.2 1921108.1 1700164.2 1475511.4 1216439.5 1928143.1 1450121.3 2188240.7 2009627 1656736.3 1611258.3 1964571.1 1904238.2 1528773.3 1395152.6 2833977.3 1841616 1495492 1351115.3 1414437.3 1881681.2 1750298 1780812.3 1429732.4 2321161.5 985527.5 1375808.4 1891739.1 1608225.1 1485905.9 1930275.7 1839245.1 1235753.7 2218253.8 2432350.8 2468265.3 1496770.3 1580386.9 1322682.8 1418346.8 1068808.6 762353.3 1595480.8 1632167.5 1490891.4 2145656.1 1833342 1603812.2 3342632.4 1742959.9 2209689.4 1646049.9 1195070.1 1789749 3213374.8 1789224.4 2092729.3 1145477.5 1654918.4 1237959.9 689820.8 1760568.5 1552493.9 1374770.9 1754887 681739.5 1804875.4 868207.6 1488327 1908854.9 1555696.3 1398812.9 1289563.7 1870899.8 1875731.2 1874786.5 1696386.4 2008025 1049474.6 1134193.4 1209368.9 1300342.6 1091636.2 2955655.4 2114603.4 2119791.9 1414615.7 1653774.7 1360268.5 1406417.4 1597332.9 1057640.4 1309586.9 1495172.9 982252.1 1654352.2 1184884.9 865809.3 1504536.2 1334974.4 1118008.2 1033285.4 742014.8 1208821 1216039.6 1891609.2 1018197.8 2009004.1 1739708.6 2293265.1 1518637.4 1297527.8 1153014.7 1731246.1 1147321 1939058.2 1373302.9 1931729 1881113.4 1624998 1870658.5 2814251.3 3181594 1629679.5 1977728.8 1816801.8 1370999.8 1194701.4 2678317.7 2183868.1 1958195.9 1247653.1 1090303.1 2627187.6 1436389.1 1907568.1 1251690.3 552092.4 1194549.5 864837.9 1334153.2 1430304.3 1605509.6 1552788.1 1037017.2 1602883.3 1585057.8 1101602.2 1487222.6 1413664.2 1516826.6 1069437.1 1014955 2618967 2092951.5 2575847.8 1670109.1 2058434.2 1808978.4 2806049.7 2541832.3 1715129.9 1574674.8 1132324.2 2178981.3 1451290.1 1476898 1804824.1 1591028.7 2291544.5 2454434.4 2400290.9 1190462.8 1767827.8 2096856.5 2414456.7 1525058.9 803891.7 1786603.7 2075846.9 2596329.3 1846374.6 1781915.1 1046880.1 1119714.1 1807163.7 1750225 1493198.5 1992956 1704896 1826964.1 1233978.6 1751032.6 2111498.3 2084689.6 1525644.9 807384.1 2161681.5 830105.2 641254.6 2013343.6 2228932.2 1098533 1515149.6 2510222 929657.4 1488098.5 1254641.4 2206115 2340453.4 1542885.7 988177.1 1319683.9 1452824.1 1778538.7 1359187.6 1641817.3 1537293 1551224.4 1395906.7 778489.8 1685139.9 1455983.1 2876597.9 2157297.1 1953393.2 3294168.4 2386479.9 2500750.4 99.0804_239.7 C00414;C08497;C16310 Cyclohexanone;(E)-2-Hexenal;trans-2-Hexenal;Leaf aldehyde;3-Hexenal;(3Z)-Hexenal M+H;M+H;M+H Multiple InChIKey=JHIVVAPYMSGYDF-UHFFFAOYSA-N;InChIKey=MBDOYVRWFFCFHM-SNAWJCMRSA-N;InChIKey=GXANMBISFKBPEX-ARJAWSKDSA-N 99.0804 239.7 3;3;3 99.0916_75.9 1729395.4 380657.9 718269.7 1447116.1 1326495.1 1277936.7 408513.5 928561.9 1116305.6 445119.1 1057632.4 381887.9 1635966.8 321873.4 680196.1 428067.1 1238365.2 693335.1 164204.6 442234 216588.3 470452.1 362568.5 997066.5 1034697.3 737485.9 413699.2 704059.6 707611 619209.9 557178.8 254614.3 856227.2 271781.8 947637.4 1057592.3 690923.8 239983.3 323677.8 365460.6 1224414.9 818386.7 503300.9 547868.3 157232.1 542419.4 373695.1 409874.5 814480.7 0 764027.5 643353.7 2458934.2 570261.5 827481.5 428012.8 159023.2 399012.8 586600.3 622578.6 769994.1 1244845.2 392503.2 656387.2 1453997.7 1131268.6 748015 949084.8 955254.5 817793.9 823290.2 619788.8 274631.2 371142.5 856343.5 855435.1 262665.7 291351.3 256843.5 829505.7 622469.7 504067.1 155673.2 806729.2 491667.5 486914.9 319689.1 682922.5 464190.7 453317.8 217879 1008970.7 279451.6 230484.4 817596.1 1347392.6 462736.1 913751.6 582363.1 680019.4 843157.8 203641.4 311962.1 356652 472662.2 386236.9 687538.2 223945.3 374907.1 536989.5 757082.2 652045.8 476205 616045.5 466303.3 117353.4 206454.4 566085.8 710749 1162781.6 645699.6 811848.3 530749 205417.1 1518748.9 427617.7 1432262.6 770911.5 268162.8 397682 693818.1 575744.6 430201.6 858257 577610.3 818907.6 665346.7 1683931.5 602368.4 441096.3 416589.3 637676 661354.2 298958.4 915562.3 835336 1545703.9 1415179.2 1972719 815049.7 2642862.9 632808 381806.9 334912.2 636956.9 393571.9 433493 649761.1 360690.4 768262.3 348232.5 561051.4 511260.4 509737 412177.9 719125.6 347404.8 438419.4 1109217.6 301843.9 564604.4 477000.1 1025140.1 1552381.6 709354.8 598991.3 371727.4 1875541.9 1192055.5 1160796.7 726932.8 764410 692014.2 501073.9 417351.8 790235.1 1039452.8 305212.7 717632.1 867331.5 770802.6 543274.9 491424.9 642062.3 562580 1005589.2 1307900 895582.9 361397.8 927956.2 882322.8 944127.1 430422.2 1062750.5 67264.6 282052 829781.1 887031.2 1085209.9 1066290.6 162366.8 0 328761.1 829976.3 800444.2 268002.1 429980.2 235735.1 1540147 454098.4 657582.7 796471.9 917233.9 1002029.4 1149437.2 234563.9 1329955.9 771130.6 333228 671008.2 316779.5 1744267.7 59057.8 182373.8 564181.7 739706.2 970222.1 1081178.9 597459.3 816374 1441184.6 573011 572947.4 293497.5 592629.8 873908.4 1185307.8 99.0916_75.9 C01438;C14150;C16933;C19257 Methane;CH4;Cyclopropylamine;36-Dihydropyridine;2-Methylaziridine;Propyleneimine M+2ACN+H;M+ACN+H;M+NH4;M+ACN+H Multiple InChIKey=VNWKTOKETHGBQD-UHFFFAOYSA-N;NA;NA;NA 99.0916 75.9 4;4;4;4 99.5122_86.3 17455333.2 24199088.6 17742139.3 14792663.6 18812849.4 24506393.9 21786994.8 29896364.9 28637136.9 24466675.3 30767474.1 23364010.4 24629014.7 27581402.3 23186177.9 21906773.5 22432479.2 20661367 24128935.1 20595756.3 25423964.9 20377662.7 17983365.4 21954547.3 22331921.5 15210615.4 5303561.2 18506548.6 17221895.5 21578537.7 21729046.2 22940112.6 23708605.2 18034016.8 20084388 25598760 18357977.1 19939611 18002696.9 20258121 27183690.3 20957428.7 18985063.7 19520326.5 19041332.1 21438220.1 20346931.6 23495846.3 19259623.3 15863637.9 2483500.4 12909451.4 10946137.9 7219930 10940167.1 22030484.5 18966601.6 21197380.5 18440268.9 19383879.8 20458169.6 22654735 22929818.3 23181752.3 20350421.7 20364261.8 22106464.1 20345519.2 21429280.6 21285718 23028241.6 23467839.5 21964668.6 25068727.1 10925778.4 9638028.7 28573024.2 17573890.9 17968274.9 20686437.5 25670934.8 22291276.5 21004738.9 22197764.5 22236620.5 20743695.4 22838099.5 23897569.4 21049929.6 22446220.3 22691727.9 32363593.5 25702191.5 20545953.8 24826378.1 21551392.6 23328995.9 16245821.5 11537555.8 8632382.9 6099461.8 11171789.6 11422900.3 12844014.2 16083951.1 18239242.5 21667232.1 20777317.1 22991079.8 21731638.3 22094799 21932598.2 23590648.3 20422774.5 23120659.1 23078143.6 23834276.2 24335614.5 20602980.8 25215392 21448831.7 24223826.7 23443876.8 16246553.2 22426908 23053991.4 19749965.9 28605122.8 23861520.9 24479372.4 23697273.9 23322071 21526201.9 20853691.9 21238304.5 21851175.4 21682849 21607648.5 22207554.1 22992118.3 21096609.4 24153116.1 22334834.2 25507644.1 26159319.9 22906460.4 5648595.2 8472253.2 9291033.5 3637667.1 7853349.7 16006939 18022943.2 22723941.3 18022888.2 20359653.9 20361626.1 24234114.9 20392090.1 23050621.2 20926531.5 20946487.4 23056063.2 20714970.6 20670766.8 24754296 22325234.4 23560974.3 20630741 20187523.9 21421501.1 20903509.2 20785276.9 14061308.7 24470036 19335972.2 25514840 22052018.6 22568986.7 23897278.3 22164356.4 20574109.7 19306881.7 19613481.8 26164613.9 26436350.5 24932176.8 20951677.5 19327614.5 21323954.1 23400035 24834982.2 21716948.9 21678971.4 22818736.4 21915030.7 6206376.3 10540409.5 7539328.7 11783726.1 7910273 7236252.6 14520023.3 15591744.2 18799095 20687110.1 19448804.8 18441107 23647251.7 21399727.2 25934431.5 21942247.4 21116368.1 26040767.4 22819358.4 24020378.9 22078585.8 23629807.5 25423067.2 26769492.7 20355123.4 20885276.1 8157176.4 6723999.1 14665620.7 17694104.8 19926207.4 20180776.1 21847894.6 23397210.5 21766921.6 23282057.3 21059751.2 21864906.8 22581146.9 22214993.9 24726935.8 23380863.6 24870728.7 22497312.3 21761102.6 20126036.1 21617600.2 18038810 17140956.2 17648504.3 25070239.9 99.5122_86.3 - - - - - 99.5122 86.3 4 99.5311_239.4 252446218.9 382416179 412612295.6 429803656 243814874.9 228406301.8 0 112156216.1 1925926.6 324697490.8 332826451.7 211749760.1 330858581.6 266471137.7 202901888.6 224013517.3 337360139 319281517.1 204733493.3 316817517.5 223098557.5 206940113.2 152751680.2 332825049.1 313113890.8 294977536.5 118604996.2 323052435.3 211137199.4 331635951 261710494.3 348328486 154410544.5 361794346.4 135118659.7 353686544.8 357383380.9 363376871.6 220490372.5 184481012.4 342013730.7 323916097.4 325538575.8 237607347.2 228389532.2 328817838.2 353682872.5 223179757.9 279450381.4 414695041.4 249067181.1 359027460.1 353305000.8 0 333728806.2 341576962.3 231580820.4 348471271.4 180598839.9 309395823.8 346101458.2 331849254.8 201174590.7 235768319.8 333415833.9 315030485.5 324536053.9 226118902.1 245177280.6 366892127.9 108252263.6 233086984.9 348591984.4 244348286 339063296.4 53720186.9 377590337.7 125065252.3 29854070.2 343011293.9 371206630 230156685 330855823 384081225.3 384502251.2 242426006.7 384405668 171419339.6 55404426.8 267729632.1 295242274.9 137571172.5 218058469.1 179466370 442061901.1 185813085.4 275516899.6 352394573 244378882 203937098.3 177052143.2 282452300.8 257822512.7 98390893.9 181209588.5 189987458.6 263032001.7 104319606.6 181914376.2 386925671.4 385629211.1 267395921.1 394808382.9 307156884 391557424.1 255859078.9 315223040.9 265140291.3 81985228.6 147178686.9 216842437 97931422.1 255245333.6 414733854.8 81478328.2 198773343.7 338759472.7 209661431.2 505948127.5 459154500.9 309794800.3 334961121 175465518.9 179477890.6 230952005.5 235441270.8 198029006.1 252434736.4 287633080 315780622.6 287290355.5 281213759.6 297321597 314362469.8 285957467.9 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977712.1 1243679.8 1325623.7 1095570.7 1195903.6 1022830.9 1713980 1637564.7 1761892.2 1255980 2117403.9 1305841.7 1365434.9 2019256.8 1971773.3 2133182.2 1284473.1 1646988.8 1862546.3 1241799 1180798.4 1393828.8 2063912.7 1888860.1 2152803.7 1373894.2 1696053.6 1906227.8 1535314.9 1336482.9 2218869 1687276.1 1366891.5 2368826.4 2049234.9 1642957.3 1652079.3 1608977.7 2222115.4 1368611.1 1842488.1 1118525.4 543131.8 372435.1 0 0 371110.3 864663.5 1054954 1866672.5 1335320.2 1287838 2106813.1 1955617.2 1874529.1 1643082.6 1762912.7 1216169.4 1111125 1323223.8 1375660.3 2017107.9 1653123.3 2468724.7 1759387.9 1298655.3 1344787.3 1883011.1 1493748.3 1092173.6 1079006 1131364.5 2622064.7 1287383.6 1421727.2 1389014.5 1144271.6 1535478.6 1298886.2 1200015.7 1236086.1 2412541.8 1214338 1845714.2 1221255.4 1822054.2 1499751.6 1329984.1 2599326.9 1631491.8 1324780.1 1652840.5 734325.3 1175647.1 590406.3 3240438.6 0 0 779136.2 1499420 1129248.8 1289094.1 1592807.3 1747691.9 1847453.2 1736414.6 1558772.6 1652626.6 1697029.9 1301257.3 1266089.8 1765036.6 2114488.6 1137483.2 1291283.2 1428574.9 1314522.9 1239834.5 470941.3 0 828285.8 1102545.1 1376525.7 1146284.4 2125359.5 2338407 2307661.4 1152008.6 1235178.8 1253170.6 2105022.3 1496329.8 1466837.9 1189286.8 1557871.5 1542541.2 1173826.8 1393797.3 1603777.3 986562.9 1083235.7 971986 1136575.5 100.0139_90.8 - - - - - 100.0139 90.8 4 100.0243_98.4 302819.6 11120011.3 11091196 11186492.7 4465499.4 3464847.6 3794526.9 3339106.6 3820923 3098052.2 3691477.7 2948913.8 2184284.6 2679388.5 3694749.1 2587524 3252230.3 3420248.6 2909780.9 2944882 3366539.8 3564387.1 2371524.6 3602023.3 2773703.5 13425682.1 12544626.2 1656162.2 3735906.7 2765168.5 3224293.2 2509354.6 3719795 3599414.6 4448369.4 3672903.7 3859026.6 3235774.2 3802718.9 2802102.2 4114097.7 3109011.1 3709832.2 3589634.1 4627538.6 5128725.9 5287526.2 3541293.7 8156520.8 8444072.5 16525541.7 13165912.4 13495202.3 12974351.9 2852101.8 2807254.5 3389506.6 3542076.1 2722802.7 2759497.2 3444454.1 3008087.2 3439700 3071106.7 3897066.5 3324496 2967664.3 2660914.6 3036190.9 3785090.1 2573639.9 2870653.3 3686903.8 3604726 13412744.7 14529548.4 3518230.6 4559199.7 3982432.4 3681868.3 3471763.3 4417997.3 5074542.9 4194979.3 3184130.1 3287289.1 3410275.3 3384356.5 3417577.8 2699576.2 3736347.9 2926081.8 2460808.2 3078418.6 4046965.3 4242666.9 3849907.5 9143507.7 10555602.6 16284747.3 18695320.3 13677139.8 13352161.9 5219527.3 5146988.8 4927691.1 4639419.1 3310581.3 3670442.8 4091149.1 4202853 4686312 4248459.4 3680614 3997112.5 3442401 3221251.7 3071906.9 3174934.3 3065670.7 3475313.7 3733838 3488985.1 7912806.4 3881967.2 3369245.4 4092485.2 3411450.7 3470873.4 3570394.3 2410065.9 2850171.2 3317292.4 3772606.1 2366057.5 2820533.4 3073224.3 4108534.5 3141336.7 3606196.3 3454053.3 3009649.3 3634273.4 2889377.2 3438446.5 4273950.4 10413748.2 10122182.6 17330415.4 13178968.7 15108670.1 2062519.8 2457728.4 2431599.8 3115931.5 2272579 2018238.5 4000502.5 2327086.9 2949541.8 3181422 3297797 2483562.8 2695278.2 2688666.9 5412302.2 2989036.7 2968972.2 4512074 3454231.1 3469470.5 4297030.1 3105913.9 15325110.4 3313003 3256675 4500389.5 3894750.6 3950417.9 4816885.6 4692564.2 4393156.2 3057624.4 3982864.1 3625284.7 3463076.5 4058194.1 2872126.7 5094698.5 2949926.7 4031563.9 4004284.8 4202528 3964877.9 3337835.9 3733886.9 9311934.1 5552870.7 14249376.8 14449791.8 9386518 9209598.6 3184177.2 2549718.1 3647872.1 3832055.7 2590275.7 2870401.1 3495905.7 2583281.9 3826426.8 3495086.9 418932.6 3287860.7 3324427.9 3687673.7 3269309.9 3953464.6 2183667.9 3146688.8 3718688.1 4146041.6 16887515 14784491.5 4883477.1 3955961.4 4649136.7 3998917.7 3228562.2 3417806.2 3601309.5 2029916.9 3102276 3388452.9 3678759.2 2412064.3 3855832.6 4909541.4 3754004.1 2705947.2 2237924.8 2925044 4206317.1 8851187.7 6958949.8 8663582.3 3605061.3 100.0243_98.4 C16550;C16555 Dechloroethylcyclophosphamide;3-Dechloroethylifosfamide;2-Dechloroethylifosfamide M+2H;M+2H Multiple InChIKey=DZKGMGPLDJOVCX-UHFFFAOYSA-N;InChIKey=ROGLJLJCDSTWBN-UHFFFAOYSA-N 100.0243 98.4 4;4 100.0287_211.1 0 0 0 0 0 4140119.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5522893.7 0 5802974 0 5894141.1 0 0 0 7074451.3 0 0 0 0 0 5434420.2 8799093.3 0 0 0 0 2929144 0 0 0 0 0 0 0 0 0 0 0 0 0 3480364.7 0 0 0 0 0 0 0 0 0 6940720.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7716474.9 0 0 2771322.5 0 10812397.7 6312824 7844341.8 8745902.6 0 4569097 5659207.3 0 0 0 0 0 0 0 0 6845144.1 0 0 0 7990050.9 0 0 0 0 0 13849796.9 0 8337029.7 0 9757254.3 7202999.8 9328949.7 0 12859806.4 0 0 5878842.9 0 0 0 0 0 0 6335900.4 0 4778408.1 6439855.4 5796349.2 7769048.9 0 0 4516750.8 2996993.7 0 0 0 0 0 0 0 0 0 0 0 0 2838995.2 0 2996249.1 0 4637671.8 0 0 0 0 4932239.2 0 5845498.9 0 0 6562448.8 7278780.7 0 0 7674691.4 5480953.6 0 9063896.9 0 0 6325086.6 6983809.4 6294855.2 0 0 6797155.9 11077693.1 0 6020328.8 12189327.3 8820420.9 0 11779759.9 12226927.4 9909767.9 9589010.1 2642543.9 11786008.5 0 0 8373866.5 0 0 0 0 0 10540506.6 0 0 0 0 8544370 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2592022.8 0 0 2172250.7 0 0 0 6113432.3 8904175.9 7496611.2 7000673 8270734.2 5344393.6 7114467.1 9440430.6 0 0 0 11894692.8 100.0287_211.1 - - - - - 100.0287 211.1 4 100.0287_294 14501625.7 23327590.6 22905023 24271378.9 16418592.1 18628288.2 20133285.1 18454100.4 25395394.6 21601154.9 22843639.7 19050463.1 17620192.4 23747362 23086279.7 22871877 21160433.2 21573852.8 21305017.7 23490400.4 21096616 21076158.4 27000705.8 20165800.1 17816520.8 33819130.6 33802486 25311404.5 26804581.5 18455966.5 22850031.2 27420796 32071142.6 23720083.6 33791383.2 30306538 29546815.8 29293143 21850124.5 26720949.2 32773896.4 26790301.9 23334920 23972132.2 33106071.1 36356919.3 33239579.3 28970150.2 38445655.6 30448513.7 34602960.9 19591569.3 18454887.7 17396623.5 27729542 26967185.3 28512673.3 21734163.7 25933868.2 26169323.8 28088078.2 32274119.6 29583993.6 32425013.9 31110102.4 23571769.8 30024203.6 28310061.8 28155808.8 28859058.5 33117098.8 33179287.9 32520619.6 24357294.9 28574763.3 20431321 29259675.9 29674594.8 28985648 25998326.7 26745571.4 20345298.6 21964663.1 11578972.7 28735807.3 29919098 31311467.1 27353088.9 29922877.4 29035022.6 29676890.7 32028674.4 32289543.1 14659702.5 16198501 21368896.4 27501528.4 11788487.1 20598466.4 20630429.5 20607848.3 20346890.4 26402518.3 31129159.8 10173310.7 24413791.4 30291593.4 27605424.4 25017771.7 28210424.7 20900308.5 27503892.2 27303151.6 10312499.3 21091980.6 16930477.1 27687088.4 28566409.9 29245164.7 29882896.9 27105653.1 22891434 28984401.9 27724748.7 22450301.7 25789277.5 32041245.1 30444030 25783444.2 20881320.6 33159961.2 34612696.8 28058664.7 19720904.5 34405010.4 19553224.2 34121953.1 33821352.8 29821076.5 28751946.4 29982963.6 31511276.5 23239251.6 32241554.7 33715927.8 17398399.4 30543202.5 30763034.1 32158758.6 25417869.2 16282392 32071698 24560074.2 32409573.3 29888206.7 33753163.2 30816967.5 19518083.3 23603716 21858315.2 27710083.3 31010758.6 29990421.8 26108911.9 36413978.4 31268320.6 37042795.9 32907912 33330604.3 29861008.5 29795328.7 29734935.1 35016506.5 17081120.1 23656570.4 33053837.8 28456282.7 28206988.8 19165154.4 23658787.6 24964599.2 35335459.5 32433022.3 12290651 27710991.3 23539471.8 25090358.9 24066020.8 19180691.8 30699586.8 18439153.6 29386600.2 14091290.7 30778568.5 24773309.5 24688394.3 23149720.2 31226403.3 29254082.2 23419800.2 28453686 22732678.1 16351149.7 27351357.2 29963471.6 22945119.7 29145355.5 23481526 25654869.7 24917473.2 28186705.2 15412999.5 31740963.8 31084985.3 19006932.9 30542629 33154565.9 33643820.2 24995403.1 32215176.4 29035663.8 23216946.8 29403093.7 20246958 23192595 32488770.3 17678474.9 32675225.4 24119019.4 30358680.3 17604464.5 17645018.8 30108170.5 30059596.4 20771367.4 34195948.3 35507491.2 36866284.8 29448460.9 34892990.2 28570563.9 27296776.7 19094094.7 32207984.9 31552974 15376960.1 21931357.5 100.0287_294 - - - - - 100.0287 294 4 100.0328_130.1 23016248.9 47814853.3 55511798.6 60126637.1 30056628.6 37762619.3 28914790.7 31471339.2 30245283.2 28362967.7 30118382.5 28349362.8 25829838.4 27838542.5 12761640 35087455.9 14003512 31273821.3 27827471.6 29950947.2 27179101.9 21086785.9 20711988.2 22192973.4 34382598.1 52813388.2 60585527.1 25898401.2 21321045.6 23925276.3 35268792.5 34848463.9 26475802.8 22123592.4 25708709.8 26537365.4 19184566.4 32497099.2 25034612.4 14946218.8 23678953 16779746.3 27441048.1 17816530.8 22649080.6 19764387.8 20136286.2 25962629.4 37300867.7 38785291.5 83452328.1 66759203.3 78288802.4 79703424.5 31376625.7 23835611.6 24742191.7 25591568.7 24421042 24720188.1 24654583.2 23296144.9 24412938.3 24641978 21688844.2 26671284.2 23305990.8 25985763.9 25746347.4 24700453.4 25096169.2 25864759.1 24634231 24022164.4 64205626.1 70685250 24792653.1 24213206.7 25265787.4 24625424.5 25149124.2 24817212.5 24687509.3 26318362 26379021.3 23862707.6 26709361.4 25162877.6 26021521.7 25316893.6 25100851.6 27013744.3 26501293.6 29464810.8 27395064.3 27350350.5 26539128.5 40065513.9 31649106.5 34075802.4 61997868.3 53373120.6 42952121.8 27796710.2 23084465.7 26010139.4 25772845.3 20061339.7 24183137.4 27023571 27352913.5 30245036 28032492.7 26552135.8 24685844.6 32753736.2 27204607 31520125.7 22665962.5 27403505 31450503.8 27266756 28310563.4 42646670 31262169.3 26497056.5 29428154.5 24951945.9 26809062.6 29137441.6 32426959.9 25652902.5 26103091.4 19912866.7 24512805.3 24648285 24507222.6 31438007.9 25247642.5 31738888.6 24453443 25400642.6 25208383.1 29514716.7 22575082.8 22625308 61601927.1 46291013.8 104436303.3 60682155.9 78141949.6 45146553.1 33018935.4 20455769.3 24131295.5 28858255 20755964.9 29423342.2 27697990.3 27513054.4 23781721.7 26766289 26696691.5 23602448 22805621 23954753.1 28069984.8 24099779.8 25923583.6 26335592.9 26982854.2 23465999 26314533.8 62475091.4 37643656.6 29518486.7 24098291.2 25446568.7 26785697.7 24804361.2 22628896.4 26282757.3 21972661.8 25229459.7 26930674.2 25127347.8 24159696.4 24022794 23497903.3 20581820.8 23194862.6 24144151.8 25025126.5 21199959.4 19476142 25769439.7 46642723.5 33985762.8 74717732.2 74312430.8 30714175.1 42318734.7 23220778.2 22387998.1 20120458.8 21492939 23784019.2 19836247.3 18211164.2 22457924.6 22399503.1 25378860.7 25763820.4 23280547.3 24655594 24154507.1 26549120.4 23546671.7 24532346.4 26695835.8 22897678.6 28132385.8 80803121.3 76523363 27264428.6 25614913.5 23732037.4 24839115.6 24391391 28278438.7 23264053.5 28177267.9 24639911.1 27235688.4 33497830.6 26641082.8 27162388.7 26807133 26960259.6 23804588 28579112.1 26921645.6 29143078.4 41652459.6 36654663.2 43923649.6 29358610.1 100.0328_130.1 C01207;C05584;C10833 3-(34-Dihydroxyphenyl)lactate;34-Dihydroxyphenyllactic acid;3-Methoxy-4-hydroxymandelate;Vanillylmandelic acid;Syringic acid;Syringate;4-Hydroxy-35-dimethoxybenzoate;Gallic acid 35-dimethyl ether M+2H;M+2H;M+2H Multiple InChIKey=PAFLSMZLRSPALU-UHFFFAOYSA-N;InChIKey=CGQCWMIAEPEHNQ-QMMMGPOBSA-N;InChIKey=JMSVCTWVEWCHDZ-UHFFFAOYSA-N 100.0328 130.1 4;4;4 100.0328_297.7 12871952 18251136.8 25327082.1 27768980.6 23396719.1 20293246.3 22780707.2 25576559.5 22767670 20195634.3 20463531.5 24096878.7 21728362.7 22317848.3 20973755.3 21248961.8 21416613.7 19538393.9 20768411.5 20057219.2 21472280 21519242.2 20753683.6 20169502.4 19389055.4 7923497.7 28571259.2 20462872.1 13456143.9 14476580.3 23182855.8 21806227.2 22379052.8 21450084.7 20508232.5 21405875.3 21340250.4 14466649 22461789.2 20513065.1 21222128 20959872.9 17617364.1 21203404 22934108.9 13820923.9 23602691.9 22159047.4 7875807.2 17882765.1 24035468 22085487.6 21332034.3 20805588.2 22766149.6 7962068.5 23163263.2 21472538.2 15051304.6 20169554.6 16088851.5 20458255.1 19391905.1 21107592.6 20634004.8 20507820.5 20942957.2 14849099.3 8487744.5 22928515.6 20706973.3 21989199.2 22025640.4 14013217.7 21067347.8 21303441.4 24337869.1 23776819.8 16728340.7 21423899 16361067.9 14404894.1 21647478 23620072.5 23864147.9 21235641.2 25859829 18611918.9 24044573 25168273.2 23447851.8 25719770 15789911.1 24818905.7 26059553.7 17116687.2 24991552.8 22872394.5 22264019.3 22893852.3 22739021.5 19918326 21327319.8 15524045.7 20643875.9 16198519.1 15620357.5 22456340.6 21732166.8 22104951 16271208.9 16202335.2 15478765.4 22909137.7 23558871.3 23778062 24991591.3 13000713.9 22844873.3 25996131 25128539.2 24970638 25257474.2 24618518.4 25162459.5 24038225.2 17369572.2 13976534.1 28697403.4 18342344 25754308.8 20496573.2 25177340.7 18719469.4 26882968.5 25691009.4 25430657.7 23550456.4 17397343.6 23528849.9 16775243.2 17773916.6 24169976.1 25652805.9 17605775.1 17479004.1 20702926.4 21245605.3 11983769.6 24143084 23271965.8 28125328.8 19536742.2 26129602.4 23167582.1 25681449.9 24648666.9 18635283.5 26205798.6 18912608 25563944.6 25164902.1 22774792.7 19262174.9 26973236.2 10536634.3 17095236.3 24421795.1 16821587.5 22858546.2 17295185 21587263.2 22412371.8 17218693.7 20540360.3 22660089.6 14428569.7 19823336.1 17257432.1 20518709.1 21469455.3 20890445.3 20584116.9 21700205.7 9592691.2 22650358.5 15331642.8 12819666.8 19440827.8 18966869.6 20205564.5 20067985.7 20179014 19615379.4 15128797.6 15382376.6 15018918.1 14952929.1 22232685.2 19763298 21163025.8 23164979.2 21484231.2 13882914 17594582.8 14248187.5 14820332.8 14446069.4 20703223.1 22339155.1 20133882 21781850.2 14874783.4 21560882.2 15061338.2 21878924.8 22139600.7 21729549.2 15088568.2 22428865.1 23700398.4 15389560.3 21729363.8 21093912.5 17733289.4 16573896 15263930.4 22046200.4 18237178.6 22249448.7 21503975.6 23479080.7 22739426.9 21838187.5 25507734.1 26783196.6 17946315.6 9998954.9 26211674 17137793.7 12175840.8 24866087.6 17524737 23007578.9 25020716.6 23763744.5 26112314.7 100.0328_297.7 C01207;C05584;C10833 3-(34-Dihydroxyphenyl)lactate;34-Dihydroxyphenyllactic acid;3-Methoxy-4-hydroxymandelate;Vanillylmandelic acid;Syringic acid;Syringate;4-Hydroxy-35-dimethoxybenzoate;Gallic acid 35-dimethyl ether M+2H;M+2H;M+2H Multiple InChIKey=PAFLSMZLRSPALU-UHFFFAOYSA-N;InChIKey=CGQCWMIAEPEHNQ-QMMMGPOBSA-N;InChIKey=JMSVCTWVEWCHDZ-UHFFFAOYSA-N 100.0328 297.7 4;4;4 100.0505_42.3 9502834.5 14879732.7 4806431.3 1148140.1 5233551.6 2971968.9 3861088.6 0 2417123 2836674.9 3394795 6856917.5 1915325.5 3294459.7 4626785.7 3730753 1023764 2304617.6 5163073.1 4646502.1 2618636.6 3808052.8 5681734.8 1813578.1 1940087.4 986381.2 5180395.8 4564506.1 1539584.3 2658851.4 2080080.7 3735582.2 3104182 3064895 2421807.4 1970316.3 1904174 4214626.2 6636584.9 4341515 6432440.4 6834862 2606944.7 8621847.2 1431622.2 2950413.9 3722870.2 4179682.4 1544676.8 5079154.8 0 0 0 5067050.8 4369968.2 1983537.2 2730585.3 1984692.2 1840304.8 1700596.2 7062000.4 5102539.1 1298318.6 4186410.1 7613539.6 4994844.5 6431952.6 1180572.5 2086164 1288895.3 8693351.6 4861094.8 1718509.4 2098624.1 1751438.7 3069850.2 1854675.4 1863227.5 1655432.7 9100831.2 4765285 4623299 4018078.6 681759.6 4197624.2 4700531.9 7623441.4 2272227.5 2179071.7 2771749.1 684317.5 10786614.7 3719527.5 4848212.6 5662300.6 1652615 5914901.5 4681927.3 1073103.2 6519047.7 2465530.7 4850260.6 9877019.5 2410585.9 2114680.2 2659651.9 2088445.8 2478812 2062237.4 2306425.9 2140400.8 10730004.6 2276624.3 4776607.5 1929144 5169001.4 2389361.3 1178148.7 2262703.1 1021570.6 6119637 5698054.2 6052129.7 5297182.5 5837107.6 0 11816734.2 5012871.8 2324242.6 3252121.8 6138306.4 2039670.2 5291669.5 9035467.6 3760914.2 3637989 2531129.3 0 6458238.1 3146473.8 2558989 2353551.1 0 5290739 2122032.9 0 3550843.1 1203949.8 4625919.6 5897362.6 1802374.6 0 1685698.2 15723131.4 4647089 893719.1 5787174.2 4828127.1 1638094.1 5227786.5 3261097.6 2348578.4 1436623.7 2221925.8 1846838.1 4828900.9 4012722.5 2907953.8 3188448 5010905.4 3482662.2 3390225.7 3569491.3 2901317.2 5986629.4 0 1922604.2 4716704.5 1894428.7 3193753.7 5489557.1 965813 3356135.3 3568286.9 4972021.8 5808703.8 7640615 3352157.5 4304507 7779524.9 4129943.7 2181411 3712403.9 2625025.9 3614807.8 1931866.5 1320192.2 0 5045662.5 0 0 0 8314381.4 2599940.8 3893643.5 5405705.5 6073912.9 2278411.4 5431929.3 2436304.2 2368942.8 2754024.6 6060170.7 7867741.4 5745355.5 1414093.9 3404552.4 4042644.4 1325767.5 2885442 0 5172526.7 2185061.7 1736064.5 2483329.3 5672288.3 4669187.9 5351891.4 2654658.8 4956271.4 3519142.3 2820659.2 1655066.8 2725663.8 0 5068095.6 2622283.3 2564717.7 2499745.6 1855537.8 0 1657406.7 901733.7 0 14098000.4 0 5570352.3 100.0505_42.3 C00581;C19178 Guanidinoacetate;Guanidinoacetic acid;Glycocyamine;N-Amidinoglycine;Guanidoacetic acid;N-Nitroso-N-ethylurea M+H-H2O;M+H-H2O Multiple InChIKey=BPMFZUMJYQTVII-UHFFFAOYSA-N;NA 100.0505 42.3 4;4 100.0573_33.7 2463781.6 0 1659669.1 1568973.8 0 0 0 1052037.7 2220720.9 0 0 1814225.3 0 0 929074.5 0 729354.2 0 0 827613 0 3923819 0 112472.4 781802.3 1476586 1319819 0 2360026.1 0 2235957.6 0 2924606.3 0 0 3371402.7 4035405.1 817699.9 0 2794450.9 1227454.4 0 260686.5 5850748.4 0 1541649.4 0 0 1960748.7 1238086.7 0 0 794822.5 1172745.1 630244.4 958888.6 392556.3 3029715.9 0 0 0 3421658.7 0 1056848 0 3135715.1 0 2986677 0 0 4742982.2 0 0 0 1215283.7 1138680.3 0 0 3144063.7 1045295.1 0 0 2597225.1 917636.4 435992.2 3834016.1 2871037.1 3136985.6 0 0 0 0 0 0 1275947.9 879848.1 0 1237465.8 741984 1727766.9 0 874294.6 747113.1 0 0 0 1968785.2 0 0 0 834465 2605750.2 794407.5 4878879.6 0 0 0 0 0 2030921.3 288237.4 1807376 1626495.5 867548.4 0 0 0 4729877.1 0 0 0 4074287.1 0 4061419.1 0 3540339.5 2455387.8 0 3129162 0 0 0 1131083.6 0 0 0 801873.3 789597.5 0 0 1169561.4 840679.7 3103244.6 0 0 0 4142735.3 4831366.8 2462742.4 0 0 0 2600333.8 0 0 872640.6 0 0 0 518910.6 0 0 0 839189.9 781390.8 845499.6 3063513.7 467251.6 3183523.1 0 0 1106169.2 0 749428.2 0 1479005.5 2325617.7 2556451.7 5851600 0 0 1382695.2 1757163 0 2100016.7 0 1356360.5 848923.8 0 0 1272947.8 1084153.5 0 0 2538542 0 0 2898447.3 0 0 0 0 0 1122349.2 4841787 2777605.7 0 0 0 1244697.5 892269.2 0 1165468.8 1306802.9 3341054.6 2375350.6 0 0 0 0 0 0 0 0 0 2315085.4 0 0 0 0 0 7089815.9 0 1518544.8 985150.5 1810686.6 2820290 100.0573_33.7 - - - - - 100.0573 33.7 4 100.0693_33.7 1810092.9 0 837143.8 730963.9 0 0 0 2272642.7 0 0 0 317853.9 0 0 2796021.5 0 1418957.1 0 0 2881632.1 0 1317673.7 0 0 0 2459487.4 0 0 1282136.9 0 292432 0 1955390.5 0 1742284.6 1819476.9 257607.6 0 0 0 778993.9 0 2286126.9 565957 0 647246.3 0 0 7364693.9 2663183.5 0 0 1025280.7 1339021.6 488174.6 0 0 261493.9 0 0 0 0 448944.2 1486860.8 0 4820040.1 0 2361860 0 0 1600840.7 0 0 0 777158.6 1062213.1 0 0 0 3668149.7 0 0 2774564.6 3319463.5 758703.5 950725.7 461127.1 2197351.2 0 0 0 0 0 0 6404495.8 1502923.3 0 842710 844286.4 0 0 3341744.8 1121362.5 0 0 0 933173.7 0 0 0 228355.1 2711617.5 615213.5 0 0 0 0 0 0 3067833.7 4112019.9 0 3366.2 2089473.1 0 0 0 2282747.1 0 0 0 200538.5 0 2548437.2 0 0 0 0 308631.6 0 0 0 545299.1 0 0 0 0 1777267.1 0 0 691877.9 875882.9 924150.4 0 0 0 1707015.5 349527.8 0 0 0 0 1760464.8 0 0 5726986.7 0 0 0 0 0 0 0 1149207.8 800135.4 1299211.6 2662460.6 0 0 0 0 1003383.1 0 1526752.6 0 1549059.9 4819042.2 176521.8 444469.3 0 0 3569448.2 4117933 0 1661049.7 0 0 0 0 0 3588283.6 1920555.6 0 0 895275.8 0 0 598180.7 0 0 0 0 0 1672236.9 0 740849.4 0 0 0 1033969.5 0 0 1934074.7 2178554.9 565738.4 482121.8 0 0 0 0 0 0 0 0 0 1637371.3 0 0 0 792404 0 1052109.6 0 1748068.8 1713030.6 316800.2 3188762.1 100.0693_33.7 C07410 Pyridostigmine M+H+NH4 Unique NA 100.0693 33.7 4 100.0756_36.9 426817381.9 111254059.2 377122442.9 358922705.5 82162530.1 260640802 14575903.9 260118701.8 417578139.4 35994926.3 0 181860189.6 68789855 147609154.4 157217541.1 25869158.3 138386264.9 102616626.1 66866047.8 300699451.6 95600725.4 637940210.7 9827540.6 117540110 224059158.7 389930638.9 397253237.5 69897674 653104041.3 0 190917855.4 178371739.6 745770952.4 81523578.6 211650625.4 788750214.4 118117924.1 257710493.2 28218898.1 92633280.9 373088314.2 168698162.1 133719027.6 263928246.7 37552505.5 362781030.3 28754655 10905890 363716116 382206196.4 123586600.3 119520903.8 349875540.6 345160438.9 306474077.1 263166892.3 201955173.3 195788070.1 96402184.2 67108953.7 26218046.3 166686690.6 275298596.2 308353246.2 23718012.9 827799480.8 284562320.6 797856247.6 110410205.9 58968436.2 164875320.9 77977825.7 41584705.5 23516594.1 358907594.5 373704947.9 75152943.6 47879837.2 154051766.6 137699435.2 86907269.3 114480098 772542036.4 265026404.2 264789455.9 281837483.5 229771551.9 669579545.6 54715299.4 46339565.7 122407777.2 91288174.9 134409689.6 22408788.9 337776297.1 165027345.8 32140770.9 337433317.5 327567653.2 117747765 177040698.1 513805872.1 514687235 100221029.6 38520402.1 50588872.5 252368673.3 3163062.8 100640972.6 178801718.2 398512723.3 450407501.5 461108568 39371544.3 151676670.5 22785078.1 112008336.6 133662150.8 2310741.6 399466128.2 314793542.3 166129893.3 194203124.4 518937177.7 23116189 50025476 59942306.1 176887650.4 122254098.1 132907914.5 13126952.9 308674936.7 17626466.5 619875518.6 10339648.1 321129070.2 203502610 1143377.9 396151299.6 142568514 134416685.4 27427691.2 339443622.3 13104647.5 112003589.4 59322125.5 528344058.2 525835043.8 198276833 129092378.5 423862986.6 293309189 379488134.8 45241093.4 16959935.7 119370011.4 227753761.4 192061504.2 158317303.6 155967308 89251865.9 20364072.4 751820127.3 22865482.2 45993605.5 487602937.6 15596508.5 15288234.8 23541986.7 229953980.4 20063336 141368504 98992314.7 366227171.1 321115008.5 303335440.9 730805222.1 195301448.2 160808229.3 174791042.3 22528605.3 424608167.6 15041519.3 287674544.1 13856439.1 487534994.1 620077867 129042055.8 202174757.8 119471449.4 22297163.2 442010771.3 514276257.5 13406751.3 516547357.5 203203236.5 449290741.7 276723414.6 136857760.2 209082414.6 582318934.6 537293689.4 42620097.3 355561377.4 291903203.8 72188883.2 10263947.2 278819417.8 86983380.8 122401577.1 2890957.8 224744.1 62576065.5 507066051.3 175187385.4 253781143.2 86084188.9 90113485.7 29852006.2 380007923.7 118036629.4 7652719 546603028.5 555590355.3 285718276.8 215611732.7 54467223.3 165584892.5 74735426.5 101636627.3 88369076.6 103812504.3 44148084.8 71775844.1 21841949.7 253188620.9 59796146.8 234821777.6 114601039.4 230138510.3 57464302.8 531808108.4 88110679.3 536401399 516099546.3 206673503 464138249.3 100.0756_36.9 C11118;C18796 N-Methyl-2-pyrrolidinone;1-Methyl-2-pyrrolidinone;N-Methylpyrrolidone;(2R)-2-Hydroxy-2-methylbutanenitrile;2-Hydroxy-2-methylbutanenitrile M+H;M+H Multiple InChIKey=HNJBEVLQSNELDL-UHFFFAOYSA-N;InChIKey=VMEHOTODTPXCKT-MLHKIVSYNA-N 100.0756 36.9 2;2 100.112_143.2 0 92899675.7 0 0 0 0 0 253020480.1 188907143 78473435.3 0 0 0 0 0 0 82094666.4 0 0 0 0 0 0 575709397.8 0 0 0 77920835.5 230565927.3 0 0 0 84302289.1 224084238.1 0 0 0 0 0 0 0 0 0 369506524.6 0 0 256510348.8 0 82581259.9 0 0 0 108213517.7 0 42473983.9 0 0 0 0 41354261.6 0 40362265.3 239454964.7 284682650.1 0 269231246.5 302242083.3 217459583.1 0 0 0 458988267.6 0 0 0 0 0 0 0 0 41154979.8 42820452.5 0 38834203.2 0 230389278.8 0 0 0 0 0 0 249881429.4 0 280421549.8 0 288157363.7 0 0 0 0 0 0 423248969.6 216559003.1 244298996.2 193327553.7 0 5284743.8 252823647.1 0 446475284 180369172 0 0 138661045.7 0 0 0 0 158290132.7 156704515.2 0 0 0 0 188743429.9 0 0 8451389.2 0 0 0 0 0 0 0 0 0 0 397159551.2 394937423.5 0 0 0 0 107666666.1 97912768.6 86903767.3 0 0 434457270.6 230492023.2 0 31989487.1 0 0 0 216308388.1 0 0 174348067.3 0 0 0 0 326376651.6 0 0 0 142648514.7 0 0 0 257770392.8 0 0 442184462.6 0 0 467495436.2 470043269.6 0 0 315149793 254041306.5 0 0 263047845.5 253796809.7 0 419075206 168044278.5 452464319 130348873.2 179397349.1 0 0 0 0 0 0 0 18248865.4 0 157401999 0 0 0 0 235812818.6 0 430480276.1 26908214 0 217545986.1 243575953.7 0 0 0 388016762 0 141376266.3 0 0 0 0 0 0 0 0 0 386490407.5 389725919.3 0 0 0 0 452930843 0 0 0 495202011.8 0 253069290.8 0 0 100.112_143.2 C00571 Cyclohexylamine;Cyclohexanamine M+H Unique InChIKey=PAFZNILMFXTMIY-UHFFFAOYSA-N 100.112 143.2 3 100.5099_192.5 3893300.5 2205966.8 2312077.6 3648947.8 3426235.3 5538190.7 4191291.1 5206571 7562798.7 4365071.2 5099884.1 2121588.2 7053561.8 3210913.2 3725713.7 2748625.8 2555596.9 3475425.7 4597240.5 4076390.4 2526637.5 2212371 3749611.1 5903480.9 4072910.6 2216597.3 1753692.9 3499097.8 4208735.2 2543043.4 2334903.7 2352645.1 2436443.4 2282003.7 7212167.4 3251346.3 2299776.9 3099726.1 4374175.7 7526971 2817004.9 3879088.2 3602827 3565455.5 3319704.6 2886199.1 2177508.2 2613632.8 1879923.9 3099765 1680930.2 3460766.3 1845478.4 1445332.6 3265479 1201670.7 2171063 2992262.9 4320999.5 6068313.6 2342180.1 4107772.9 3114996.4 2793358.1 4655572.1 4339690.4 3150739.1 5916443.8 3249695.9 3506837.5 5710025.5 4606505.6 1986261 4457377.7 5005748.5 3146150.7 1518586.1 2334801.5 4951244.7 6751308.9 4451955 3537366.5 5021503.2 3496581.5 4152198.6 2688842.3 3778367 2422089.3 2526270.1 2758102.3 4973878.3 3962894.3 6140344.5 2692546.4 2564772.8 5037539.7 6231567.2 1919168.9 1173422.5 900426.5 2437963.6 3322110.5 1846274.6 4125617.7 3103583.1 2937137.3 2886098.5 4039946.3 2418528.7 4967902.2 3804272.9 3707350.7 4269529.5 6341246.8 2270479.6 2369171.8 4621205.7 2398086 497510.3 2170679.9 1611031.6 4112473.9 5102751.5 2931481 1062426.1 5510607.9 4510679.3 2621837.8 6731424.7 3529362.4 3475141.1 2320958.8 4584738.7 5358726.1 3246288.9 3190181.2 4001652.6 5843358.2 3213034 2195522.5 6109802.2 2323862.2 6088811.9 4483003.1 3526542.3 4291453 2622547.9 4329292.6 1618552.7 1816655.9 4344557 2911609.9 4117113.5 2424181.9 2332363.7 2480626.9 6098900.7 3384069.7 6568338.2 4174280.3 2696214.5 3548415.9 4522513.8 4038747.6 2092436 2079198.5 5314014.3 4095113.9 4653864.2 900874.5 4246704.1 3872403.7 3719028.1 3119771.2 3189400.6 2884944.8 2141285.9 4509569.2 2920106.5 3392548.2 4959893.5 2263726.7 3734578.9 4469153.5 3096597 3063510.8 8683011.2 2764314.9 1739156.7 6969227.6 2942226.6 4988561.9 2402972.7 3998953 4805072 1965634.8 1862802.5 3129605.9 2555478.8 3952543.1 1737046.6 2479389.3 3189934.2 4095427.3 3658243.5 3174803.4 3381289.6 5909954.3 3692528.2 2437811.4 3964016.4 2174475.3 8823634.8 4077216.1 4587103.7 4454435.6 5015235.5 3463597 4303499.3 4873376.7 2747547.9 3212892.6 2904597.5 2478408.5 2279906.9 3083260.3 2149553.4 2126931 2863197.3 3478729.4 2669383.8 2125867.7 1267456.7 4223642.4 6777887.6 4535520.6 3333964.7 2384115 4333595 3411314 2884467.3 6294852.3 2646094.7 2374714.1 1738604.6 1917184 3866513.9 100.5099_192.5 - - - - - 100.5099 192.5 4 100.5292_263 1719610.3 1777007.7 2080298.6 1436036 1206586.5 1751353 941159.7 1214924.8 1406574.1 1584771.5 1313440.7 1092477.2 901457.2 791122.4 1652089.1 966299.7 752702.4 487006.6 1191105.6 853722.5 639551.7 1124343.1 1324148.4 868259.2 1746764.6 558924.7 680829.8 905174.2 1553999.1 415784.1 1273764 788870 638386.1 1139139.9 1946272.7 417456.4 1476863.7 1434680.8 848394.4 943912 1525382.2 502780.2 1219918.5 1216865.2 577272.3 880811.3 1039017.9 1818537.9 2660246.6 1347581.7 1671700.7 1695234 1581964.3 1093388.2 1309921.9 1267213.9 1382708.2 1163467.1 573233.9 1338384.3 790218.4 1434450.6 1002255.6 1801334.5 979999.9 925044.7 655829.5 1424045.3 1677319.1 1360916.9 701376.6 1530546.8 1441544.2 581376.5 1649927.3 1341558.7 1506354.3 1019182.3 840461.1 2500674.3 667238.2 1122400.6 848273.5 1713596.2 882163.9 814715.4 1331722.7 1719263 394082.2 579256.4 609385.2 1465027.3 615136.4 1221133.8 246919.4 1692261 1047942.3 903856 2436625.2 686174.4 1082518 347149.4 1551634.6 1285293.8 407632.6 568082.8 419958.5 682325.8 903420.8 1962715.6 781317.1 624530.8 703837.1 1490106.4 1024113.4 1559671.4 741804.5 525657.1 1864361.1 1581609.4 1421208.1 1140862.5 1249286.4 938517.4 1746124.1 1535200.4 1942900.2 1711921.5 1246023.1 1377253.7 1481775.4 778108.5 771273.6 521727.1 294893.7 1102924.1 1185901.3 1075003 1399071.7 1739594.4 2132770.9 965642.4 1739415.2 1458109.8 442321.2 1232432 1051196.5 1465291.3 1463350.7 1158700.4 367281.9 1078055.3 2245842.5 230635.7 1877574.7 1681585.3 945591 770837.9 1120412.6 927012.5 1663891.2 702476.4 2256501.7 1122357.1 1725531.8 1204032.3 1323244.2 901848.6 1225605.4 1779911.3 1133083.7 2237220.6 926914.7 1896713.4 854079 1093869.7 1026556.5 566818.5 893992 667218.9 1227153.9 1341241.5 831564.7 1786571.5 1659759.9 1204004.5 717042.9 1059289 1138470.9 1102229.4 661532.7 703238.5 1152140.4 1011581.9 1835064.6 1170260.5 774397.3 878342.7 808440.6 840460.6 753297.3 1099017.8 963603 1119388.5 1014711.4 1396893.8 592433.5 1522566.4 1417576 1016717.4 526947.6 2162623 2284037.6 687193.3 1129498.3 1027416.6 676947.2 1506832.7 2018226 1008762.3 401199 839585.5 1243293.2 1123434.1 1334230.7 671309.4 1387510.8 1110155 1678741.7 770372.2 1436024.2 1042738.4 1820750.5 1068412.1 1109321.5 808413.6 1460244 1454443.9 1335145.4 965311.9 415232.5 1407744 918889.3 2041730.6 407135.2 1811722 329800.7 100.5292_263 C04078 Methylmethionine sulfonium salt;Methylmethionine sulfonium chloride;Vitamin U M+2H Unique NA 100.5292 263 4 100.9169_58.6 4426693.7 8653456.1 8911386.6 9043240.2 3724835.8 3659328.7 3743099.2 4358881.1 3873314.2 4023410.4 3673051.5 3512975.3 3350565.1 3889989.5 3048456.6 3437092.3 3901440.5 3657278.3 3576326.4 4125199.1 3932034.3 4141764.8 3903691.4 3412611.3 4023776.4 8612566.3 9176194.2 7148541.4 4353874.4 3863784.1 3782223.2 3759814 3850606 3613633.3 5476329.7 3924531.3 4088987.2 3855686.3 3746689.9 3607879.5 2724583.4 3708972.2 3807117.9 3883336.5 3572199.4 4211526.5 3659979.5 4299898.3 8388221 8206243.3 7173366 8884707.4 9356934.7 9613219 3853588.3 3627821.2 3705363 3601056.5 3206748.1 3729565.8 5145350.2 3494022.5 4215176 3713237.6 4359325.5 3964183 3938641 4269013.6 4177153.3 4482501.1 3550974.3 4565391.4 3642329.6 3557143.9 8274981.7 8883020.3 2830774.2 4153101 4127052.8 4272079.8 3981793.8 3329502.1 6710631.6 3375572.2 3413554.8 3916537.2 3483751.8 2991963.6 4328190.6 4548273.7 4557820.6 3251035.2 5924557.7 3302143.1 3330854.1 3720040.3 3948102.5 7201690.9 7533807.3 6669666.3 7287281.4 8460764 8027316 4677785.4 3648306 2744454.1 4041719.6 4378416.4 3388024.9 3639268.3 3811287.6 3768541.2 3828125.9 5182853.9 4271251 3997203.3 3915083.9 3124468.7 3635516.7 3449118.8 3337058.5 3521956.5 3843735.2 8108697.2 3757727.1 3468679.5 5823466.2 3667629.5 3502715.1 3950029 3786543.6 4178306.9 4370954.9 4783197.5 3588290.1 3672504.5 3805133.2 6709874.6 3281533.8 3584029.4 3960859.6 3427277 4412330.2 3491843.7 5220269.6 4212254.1 10192278.5 10000979.4 7914704.3 7904550 9871318.5 6158343.7 3817269.1 2981691.4 5007666.4 3036841.5 3451255.7 3748165.1 4570571.6 4041225.4 3705773.8 3773906.1 3411413.7 3917709.8 3928604.9 5569273.7 3961978.3 4218098.1 4079574.8 3382943.5 3885292.7 3625819.1 3691598.9 8741177.9 6527490.6 3162130.6 3945644.2 4020363.5 4410805.3 4624323 4968108.9 4005218.8 3372869.8 3718814.5 4276261.8 3907226.7 3999235.5 4101495.9 4240264 3897145.6 3709994.9 3747948.7 4446120.1 4590014.8 4168176 4179988.6 9987851.7 11060206.7 5737231.5 6731167.8 7952443.4 8174816.4 3936623.6 2876175.5 3792618.7 3326260.8 4273265.7 3300442.7 3869869.8 3112091.7 4410623.4 3666636.5 5752227.4 3716506 4310281.4 3337269.9 4982786.6 3459150.9 3845146.3 4085299.4 4010366 4421247.8 8709791.2 8566840.5 4151208.3 4065168.7 3886391 3786557.2 2893060.1 3522372 3604573.8 6740098.7 3314133.7 3629311.3 6313673.2 3627013.6 3533095.8 4067442.2 3840181 4439644.2 3161078.9 3705787.5 3348304.6 8675418.9 8833322.2 7218313.9 2874820.1 100.9169_58.6 - - - - - 100.9169 58.6 4 100.9569_91.3 671615.4 863721.7 745816.1 718299.1 771069.8 1628300.8 526377.7 605769 794848.6 957195.5 1133134.1 969818.4 671353 946386.1 819075.8 803797.8 882922.9 670936.9 967064.2 460401.4 811433.7 732831.6 695678.5 722179.7 871844.6 252182.3 0 0 554966.9 705398.2 461029.8 427021.9 980610.3 661628.8 663392.9 831392.7 499099.4 441581.8 415888 721268.6 504084.6 667560.4 613182.9 881170.5 748480.8 724329.2 978884.2 750473.5 336045.4 352346 0 0 0 0 0 394042.6 391930 658997.1 797372.4 925252.4 460117 542505.6 438761.4 1154717.6 1015765.5 495912.4 1183598.1 588785.5 804747.2 673526.6 461877.8 1103118.6 463729 705234 0 0 735215.5 633205.9 424430.8 511056.1 683554.3 1047217.5 691902.4 825401.3 1110860.8 618607.8 426121.6 368419.2 891338.1 577890.2 512256.4 628823 553839.4 444739.4 493889.9 752570.1 771869.3 0 0 0 0 0 0 799346.8 517442.9 1033423.9 351689.6 752217.9 782312 648547.7 584979 552297.8 367081.7 339738.1 597981.5 735159.9 921714.4 831160.8 691415.8 664082.7 448447 535607.3 811571.4 299500.7 680869.8 768670.9 344782.1 992910.1 468935.3 716038.6 635948.1 560620.4 1088835.2 444011.9 564807.1 821327.1 695041.9 1341089.1 1095472.8 904473.6 491974.8 768952.1 564404.2 492647.2 629388.8 1005392.6 0 0 0 0 0 0 425489.2 590129 1592604.8 481349.7 838024.4 669356.6 693679 875762.1 503612.2 496798.3 862752.7 516386.8 557250.8 706329 846336.2 572627 554434.3 1141447.7 538428.6 677933 614936.5 0 299210.1 506805.2 860921.8 717355.5 440268.2 660458.8 998943.6 688466.3 580527.2 468109.6 663212.4 548190.3 531632.1 563523 999605.2 570112.8 566255.1 688525.9 530166.9 749949.5 563470.8 512257.4 0 0 0 0 0 0 0 468092.9 662755.7 461805.8 512225.8 616292.4 500811.3 381235.6 527927.8 781952.6 976350.7 1048134.9 603805.3 554322 613589.5 530955 494113.4 1052334.1 753420.9 1001664.4 0 0 0 714925.9 615811.1 557080.2 658728.7 514679 641792.3 507001.6 1168305.4 631677.1 926567.4 423495.8 735334.9 677402.8 574603.4 472286.2 1255163.6 373817.4 666492.2 0 0 0 407414.4 100.9569_91.3 - - - - - 100.9569 91.3 4 101.0116_91.4 476051.8 545876.3 490461.4 469951 950666.2 699103.8 592678.5 720047.3 794526.6 665791.8 753725.6 618061.9 638281.2 574484.6 640160.6 553721.8 607853.8 599466.3 870573.5 543913.5 719545.9 1028271.8 626684 670775.3 668333.6 685388.7 700058 777891.4 1087790 652955.4 498857.2 835053.7 656143.6 633835.3 588923.7 648744.7 603932.2 554738.7 538960.7 749801.2 562142.2 592463.3 573130.6 552538.6 673408.6 907579.7 637872.4 787181.6 569713.7 537802.5 3278390.1 0 0 0 1956174.2 834979.8 599923.8 730163.5 816509.8 677787.8 979208.8 1276557.1 1411380.6 811061.6 975158.6 666002.6 910770.8 572691.3 637838.3 498125.4 643134.2 513336.8 570393.4 581613.8 0 0 560766.3 2216845.9 651468.7 1316762.7 1468284.2 400398.9 660213.8 728577.1 582064.1 630940.6 605201.4 423631.4 670834.8 510443.9 552346.7 460515.5 640296.4 444820.3 554552.7 435357.7 980233.9 377811.4 223620.1 0 0 0 0 1202416.2 869716.2 753530 1191424.7 597188.2 182894.5 1912229.5 657132.5 506770.4 838990.6 615247.4 1279162.5 492493.6 627806.2 537039.1 831342.4 716857.6 448941.7 784492 562432.9 701865 396003.5 823437.1 851075.9 630792.9 716295.5 1169067.6 678104.1 644355.7 374935.8 743913 420881.2 599979.9 481803 107502 600275 432193.7 501899.5 739269.9 630261.2 536339.5 519526.5 776937.7 0 0 0 0 0 456918 214147.1 689967.9 241792.1 421687.3 460662.6 876362.1 894225.7 1157016.1 384283.6 583379.2 432122.5 514236.4 566315.5 394531.1 736110.8 518906.9 415633.4 314248.1 430284.8 603829.6 950994.5 0 392874.7 1020651.6 506447.7 1030032.9 593537.7 418508.4 591554.1 684989 626022.1 452464.6 1561002.4 1113397.2 762705.3 570634.6 896444.8 1261577.4 478136.5 968520 751153.8 893635 600117.3 848418.6 2022301.4 476639.7 1280629.2 0 0 0 537269.7 1094268.6 670561.1 862076.5 413812.8 666918.2 534258 795954.1 1059880 346864.2 1671394.2 821390.8 925154.9 465755.5 778321.3 584033.1 954962.1 1207869.9 776742.1 674941.9 0 0 1481015.6 1060713.7 178824.5 650392 328924.1 807111.3 686016.3 486238.2 388488 517969.9 539788.6 663615.4 448260.2 415561 181097.7 524449.7 889661 617941.2 392737.1 1946516.2 154836 926926.6 810391 101.0116_91.4 C00279;C03109;C03394;C03604;C07520 D-Erythrose 4-phosphate;D-Threose 4-phosphate;Erythrulose 1-phosphate;L-Erythrulose 1-phosphate;D-Erythrulose 4-phosphate;Sevoflurane M+2H;M+2H;M+2H;M+2H;M+2H Multiple InChIKey=NGHMDNPXVRFFGS-IUYQGCFVSA-N;NA;NA;NA;InChIKey=DFEYYRMXOJXZRJ-UHFFFAOYSA-N 101.0116 91.4 4;4;4;4;4 101.0597_275.6 6741724.6 3642785 3851569.1 1743725.9 3449220.1 1573537.7 3042422.6 2364575.7 3722033.2 2795482.6 1906031.2 2849529.7 2463964.5 2841628.3 2620742.2 3697375.4 2183080.2 1210826.8 3186860.2 1376793.1 2301894.8 2243705.5 2631587.9 1392391.5 1942108.6 2495914.6 2252973.3 1651723.5 2662091.3 3146116.6 2060676.9 2057762.9 1988808.3 3556615.6 1144514.7 2674831.1 1859297.2 3237406.4 2639339.8 3577083.6 3696312.7 4052753.4 2046794.9 2815388.4 2412106.6 2659930.6 4100356.2 2938902.6 1554895.8 2761845.3 2321447.3 2119673.4 3303687 2940006.5 2919491 2798161.5 1080547.1 4325067.8 1589172.8 3735705 4423498.9 1458933 3139220.2 3479676.1 3973036.4 1874267.9 2390100.3 3263605.3 1104067.8 3549665.8 3041477 3030688.9 2083687.3 1027736.7 3177830.5 2434136.1 3289816.4 1349436.2 2763185.6 2640334.2 2915900.6 2004967.2 3842422.4 1913306.7 3631993.2 2399726.9 1329583.4 4763647.6 2449388.8 2993819.1 1428052.2 1631627.3 2524951 3159180.8 1151799.5 1888329.4 1976005.6 3020781 2120278.8 2556608.5 2951898.7 2492072.3 3056443.1 2311710.5 3616679.2 1987103.3 3921873.2 1888752.1 4601965 3947981.2 4177501.8 3177686.3 1856012.8 2951674.5 2572829 3258570.3 5358387.6 2780632.9 3185541.2 1729044.3 2254956.9 3235118.1 1465418.4 2149825.2 2091646.1 2345507.8 1256252.9 1921054.6 1598056.4 1752152.6 2249723.5 1934006.9 2628160.8 2976413.6 2074095.2 1596914.2 1974657.3 1660912.7 1230954.4 1462923.8 2271532.8 2068937.6 2791145.2 1179991.1 3447835.9 3090204.1 2537967.7 2519042.8 1480074.5 4271256.3 1800105.5 2570794.2 964129.6 2564094.4 3122827.5 1115785.3 2397245.2 2027411.8 1379408.1 2724910.4 2620986.2 2732976.1 2338349.8 1645160.1 2389212.7 1760511.1 2181939.1 1655067.5 936666.8 1877377.4 2537390.2 1710036.9 2112962.9 3105092.5 2054325.5 2346440.1 2700163.9 2989414 3487257.8 3350836.1 3324537.5 2660607.4 3722325 3309399.2 1102233.4 3540701.5 1897543.1 4021267.9 1632267.3 3308002.4 2452769.6 2378794 2802554.1 2304123.2 4781345.5 1865754.1 3857712.1 2263226.2 5161760.2 3051431.1 2867238.6 3319283.8 2208625.4 2243020.4 2282493 1360482.7 2008147.6 3787299.9 3429447.4 1912885.8 3825041.8 3122712.7 2480755.2 4320632.7 1348113.8 4813775.8 2169255.7 3869159.7 3787628.5 1364830.7 1802587.6 3358180.1 2740292.6 1908831.6 2253594 1976346.5 2870210.9 3161585.2 2490368.6 4004246.4 3229963.9 2202874.8 2980557.8 4290512.4 2003093.7 1313291.7 1455125.8 1441529.4 1826991 2681810.8 2899580.7 2067377.7 3422237.7 606392.1 4057164.5 1901324.9 2837191 101.0597_275.6 C02240;C08279;C12518;C14527;C15499;C19238 5-Valerolactone;delta-Valerolactone;gamma-Valerolactone;Tiglic acid;(E)-23-Dimethylacrylic acid;Glutaral;15-Pentanedial;Glutaraldehyde;Methyl methacrylate;MMA;Methyl 2-methylpropenoate;Pentane-24-dione;Acetylacetone;24-Dioxopentane;Ethyl acrylate M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=UIERETOOQGIECD-ONEGZZNKSA-N;InChIKey=SXRSQZLOMIGNAQ-UHFFFAOYSA-N;InChIKey=VVQNEPGJFQJSBK-UHFFFAOYSA-N;InChIKey=YRKCREAYFQTBPV-UHFFFAOYSA-N;InChIKey=JIGUQPWFLRLWPJ-UHFFFAOYSA-N 101.0597 275.6 3;3;3;3;3;3 101.0606_18 2700541.8 257741.6 0 0 356663.7 499042.9 631174 1049755 0 779522.3 0 690856 464895.2 0 1409561.8 1188847.3 0 0 1569595.3 886478.3 475843.5 971084 962766.8 701777.4 231768.8 0 602270.4 1505846.4 1406633.4 0 0 249341.3 1001795.7 267598 0 582791.9 632063.5 398645.1 879976.7 931966.8 976899.6 0 483305.3 981777.9 1007002.5 1067842.3 257332.6 288626.3 0 0 643150.8 781681.1 1534335 1320751.3 0 1013747.4 129887.6 123470.1 0 1204947.4 0 669051.5 770542.8 1075100.5 977595.7 0 0 501406.5 0 932465.9 483608.1 2142443.8 970969.7 1586993.5 242445 1279587.3 360287.2 678517.6 807139.2 732270.9 1045571.4 1252300.5 263199.9 635748.5 1200786.3 1005755 439426.4 0 787268.6 647872.2 341375.2 760663.7 491891.9 1971867 246174.5 951233.9 258648 244206 207348.3 253417.4 354826.2 275098.6 238677.7 301354.7 639210.3 324456.3 296809.7 290017.7 718158.1 629605.5 497441 777679.2 643116.3 1724607 609445.7 1546248.5 848436.4 305936.5 283064.8 520170.5 543299.9 918009.2 293834.9 856421.4 323208.5 630576.7 313440 281443.1 621121.3 769848.1 1129629.4 1427399.7 883981.3 646078.6 857098 1562793.5 691646.6 1567108.1 1691406.8 842720.3 423771.3 2140220.2 778964.3 587335.1 848902.6 912591.2 928879.1 995156.7 1996737.5 803769.8 0 0 1559393.9 280054.9 236501.4 235890.2 593708.5 0 664567.2 769285.4 838032.9 225016.3 222378.5 705381.1 770634.9 261091.8 0 460256.7 238541.8 1321534.5 754863.6 1936821 1111460.6 1307113.2 968026.6 919751.8 498426.3 1176635 1440190.7 793150.8 536571.9 897995.9 275885.7 893965.3 445071.3 555299.5 306282.3 1918918.2 888982.5 617272.7 797660.2 1016730.8 1805230.9 829226.1 283635 827016.2 0 240756 900604.4 749436.6 309274.6 601805.8 1396305.8 334103.7 938731.5 0 1097760.3 368976 513171.4 623819.1 1595049.5 1231743.5 1128795.9 609934 680872.9 403405.6 1131391.8 208632.4 266634.4 743147.1 904090.3 1631522.2 368462.1 276799.6 778753.3 1367335.4 1624754.2 1491293.6 1242762.3 492910.3 1274518.6 323386.4 1154453 493304.4 0 448338.2 669645.2 506015.9 1500702.3 716806.3 254340 1007250 470316.8 316430 254704.1 386815.6 837960.7 101.0606_18 C02240;C08279;C12518;C14527;C15499;C19238 5-Valerolactone;delta-Valerolactone;gamma-Valerolactone;Tiglic acid;(E)-23-Dimethylacrylic acid;Glutaral;15-Pentanedial;Glutaraldehyde;Methyl methacrylate;MMA;Methyl 2-methylpropenoate;Pentane-24-dione;Acetylacetone;24-Dioxopentane;Ethyl acrylate M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=UIERETOOQGIECD-ONEGZZNKSA-N;InChIKey=SXRSQZLOMIGNAQ-UHFFFAOYSA-N;InChIKey=VVQNEPGJFQJSBK-UHFFFAOYSA-N;InChIKey=YRKCREAYFQTBPV-UHFFFAOYSA-N;InChIKey=JIGUQPWFLRLWPJ-UHFFFAOYSA-N 101.0606 18 3;3;3;3;3;3 101.0709_69.4 32749102 17562348.2 19980594.4 20136393.5 35760219.8 43906531.3 43192443.4 37570174.3 47374889 42345849.5 24877217.6 41505987.5 30844150 32211208.7 39257364.2 32249861.5 37730835.5 38789454.7 34939094.1 46409594.6 45172521.7 49992271.3 38092915.8 30061971.2 51727258.2 20945454.9 22413845.1 36509588.4 65392910.5 26046973.1 39681079.2 42863081.9 29710407.4 35719055.3 37780641.2 30976216.1 28965076.9 46871225.9 43494844.2 33113699.6 27976803.3 45490977.3 38102449.7 44505461.5 42773113.3 49815397.2 44667712.1 44169418.7 18392206.4 19188617.3 18062969.7 22582946.9 28195528.4 29949388.5 35054636.4 32945066.4 36925530.4 39448084.3 34954974.2 44772610.6 53894906.9 29546462.1 43717793.4 36658468.4 58905603.3 46554805.7 50524097 38091040.6 40547783 50351078.9 21388656.2 38029952.7 40797411 55933693.2 24982812.9 24626541.4 34270653.1 48602304.7 43995705.6 47567006.9 34421801.4 51356010.1 59436902.9 28080346.7 35323318.5 47812872.8 34542258.9 36856893.3 44194769.5 30993502.9 40888694.4 25500337.9 34985343.6 47362062.8 29987644.2 41367126.8 43473103.2 18307958.3 18217524.3 17156108.6 16051562.5 16997396.8 17809344 45947153.2 44208232.6 35892089.6 42490112.6 37442660.3 41295380 57324529.9 52686661 40321478.5 55325640.1 51169886.2 38922883.7 36353155 30115132.8 21435480 34904661.7 36832639.7 39294819.4 34850808.9 38599935 17194525.5 34780637.1 35058369 51833644.5 36489280.2 25193347.7 42529877.3 32822289.4 30907437.7 43986054.5 39566950.1 30835035.8 27640152.5 31458447.6 22412258.6 42890521.3 38518499.3 40110316.2 39403309.1 44659937.4 33909447.5 46076908.1 60305871.7 31488097.1 31121659.2 31865514.7 20319980.7 32074114.4 11243858.6 41428890.9 21763735.1 38348675.6 23969120.4 34766485.7 26097095.4 24308316.3 44600979.4 41067055.3 44876289.8 23196470.4 30082558.2 29540712.9 57194644.2 37105160.5 36537212.6 36873564.6 45939993.7 35040116.5 42731301.2 38693547.2 31041596.9 13504732.6 29714398.1 33301042.1 55662070.8 44079930.5 59523461.7 40578405.8 44105265.4 33402547.3 36835227.4 40088389.2 32977320 42430197 37574846.1 46600347.1 33780269.3 40191233.8 34263734.5 41612750.9 44255243.9 44412903.3 49142759 27771453.4 17860847.5 21431702.5 20340881.6 20228747.4 22494880.9 47005894.5 32009345.6 45406865.2 46607490.1 48582734.3 51190337.7 50461732.9 25254237.5 47454143 47821596.1 50501707.8 51189903.5 42521263.8 49352969.6 51744678.4 39444455.5 35786982 45461744.8 43406301.3 52971952.1 22885718.7 25299744.8 35764252.6 46149113.8 35534232.3 39207767 29097974.3 41759784.2 40682466.3 37022689.6 33300643.8 25823339.3 27913911.2 35401476.9 37250577.5 39232976.1 24441904.4 38758122.6 34757251.2 40126543.7 33456871.2 17548577.6 16750260.4 16199376.1 28494918.3 101.0709_69.4 C08305;C19285 Gyromitrin;Acetaldehyde methylformylhydrazone;N-Nitrosopyrrolidine M+H;M+H Multiple InChIKey=IMAGWKUTFZRWSB-HYXAFXHYSA-N;InChIKey=WNYADZVDBIBLJJ-UHFFFAOYSA-N 101.0709 69.4 3;3 101.0727_33.8 2485313.6 0 1347719 1464693.3 0 0 0 3260496.1 1037321.6 0 0 4039829.4 242970.3 0 3280767.4 2968823.1 132218.8 305971.4 0 2313071.6 0 3578090.2 0 0 0 1095737.8 1123710.7 0 2470314.7 0 2546427.4 0 2166669.3 0 0 2739095.7 3197797.2 5780681.8 0 9067991.3 1533237.4 316285.3 420585.5 798204.1 0 1067760.3 0 0 1050409.7 955594.4 0 0 555203 219150.6 1388636 2896550 0 4841545.5 0 0 0 1540195.9 3613323.5 326349.9 0 3199691.9 1478760 2796120.3 0 0 1088737.1 0 0 0 909264.3 1004532.3 316714.9 0 2356864.1 486211.4 0 1741763.6 2539183.4 307451 6240664.3 324532.1 3101199.9 2810660.7 0 0 5378107.7 0 1488047.6 0 829410.3 474046.8 0 1066407.9 6342291.4 2451447.3 0 1227515.9 1221640.6 525768.1 0 0 711534.8 0 0 5058560.1 1831961.1 2912548.2 1324332.5 0 5072177.9 0 0 0 0 3338675 4700320.6 0 919337.5 1530892 0 0 0 752624.6 0 600705.2 0 1346221.1 0 2929055.1 0 2786576.9 672096.2 0 3771537.3 0 0 0 9762114 0 0 0 869823.3 1565855.6 0 0 970718.6 660489.9 1243660.7 0 0 0 1749049.8 1276195.5 2499809.4 0 0 0 2550327.7 0 0 9515982.3 0 0 0 1509625.6 0 0 770987.6 1121902.7 729425.9 7213575 2599940.6 967502.7 0 5040285.9 0 1683404 0 757428.5 0 1438051.8 1841278.6 1165364.2 2337997.5 4683245.5 0 1387373 1631294.5 0 2109490.1 0 1251684.6 897139.5 157191 4666001.5 1154868.3 4913844.6 0 0 512076.8 0 0 809381.2 150981.3 3567681 0 0 0 904271.5 2616267.1 448739.2 0 0 0 703178.8 0 0 1107439.9 1320917.6 1993249.7 382734.3 0 204481.4 0 0 0 0 0 0 0 2842444.6 0 8328322.2 2003329 0 0 1321426.2 0 1265893.3 1137418.1 837802 3280805.2 101.0727_33.8 C07414;C07450;C07912 Pargyline;Dexmedetomidine;Tetrahydrozoline;Tetryzoline;2-Tetralin-1-yl-45-dihydro-1H-imidazole M+ACN+2H;M+2H;M+2H Multiple InChIKey=DPWPWRLQFGFJFI-UHFFFAOYSA-N;InChIKey=CUHVIMMYOGQXCV-NSHDSACASA-N;NA 101.0727 33.8 4;4;4 101.0791_26.6 26309131.1 5733463.1 19058798.5 19333670.1 3589979.4 13730520.5 1459987.6 13840657.4 22786093.5 1708523.1 0 9154562.3 3298840 7868927.8 7973733.5 1307946.3 6980931.9 4516936.5 3605259.3 16274432.4 4602613.2 34524158 1414808.2 4866471.9 11285838.6 20834483 21010472.9 3659213.7 35208999.8 0 9661078 8313701.9 40862748.1 3348823.6 11507974.3 43495367.4 5702394.5 13442210.9 1240253.5 5111021.9 20117142.1 5957958.1 6006191.8 13551360.2 1833240 16753642.4 1492498.6 1500175.3 18385596.9 20061442.5 5765786.2 5614985.8 19146844.7 18921139.7 15408219.5 13906251.1 10326373.5 10774282 4526969.5 3077602.7 1178342.2 8426049.5 14260715.7 16271962 1475909.4 45453767.5 14853588.3 41890243.3 5193110.1 2959917.2 8536093.3 3545212.4 2086579.5 1118463.6 19166643.4 19770888.4 3814423.9 2136966.8 8062224.4 7090343.4 4200484.4 5765784 42666677.9 12607709.5 13819166.1 14846103.3 11796072.8 37372542.6 2402538 1871303.2 6137886.3 4339274.3 7161517.4 863248.7 17790288.9 8053708.2 1235434.9 18008201.5 17719419.1 6364677.9 8737643.8 28395847.1 27513420.5 5035799.1 1340672.2 2542083.3 14000639.5 315813.5 3661173.6 8929144.6 22559164.9 23949428 24282781.6 1017991.7 7049832.1 665907.7 5029455.2 7155440 183083.8 22019151.7 17686373.1 7945779.5 9496393.3 27745034.7 686708.6 2920019.5 2824145.2 9002190.4 6326478.1 7215503.3 170210.5 15731929.6 195494.8 32291331.7 295063.7 16890595.5 11004548.3 307487.6 20836805.8 6773954.8 7437121.9 1692349.5 17746061.1 228062.5 5405980.8 2033860.4 28449140.6 28833319.8 10874928 6552331.4 22883525.8 15480703.2 19979186.1 2300569.4 526582.6 5481245.8 11795744.4 10227390.4 7907454.7 7721580.7 4638275.6 406753.6 41963788.3 897965.2 3164857.5 25663927.5 560473.7 498447.6 467334 12257908.8 514278.9 7149791.3 4762783.1 19624568.2 16869982.2 15987337.8 41011964.6 9773256.1 8517711.8 8574360.4 981263.2 21934782.5 489932.4 15956399.1 564326.2 26804229.5 31398743.1 5437878.6 10370007 6297573.6 529178.4 24252701.2 26804330.3 617345.4 27939663.7 9870590.8 24041619 14142186 6853783.8 11925465.6 30852609 28716180.8 3398692 18764866.1 14946924 3949455.7 60432.8 13778111.1 4726532.3 6871388.6 1676148.2 0 906005 27149084.1 8543547.1 13254200.9 3882665.9 4251022.5 2037894.9 21621380.6 4418317.3 0 29707331.5 30873143.3 15392542.7 11133914.2 1583733.8 7453268.9 4152941.1 6818363.7 3957051.5 5154148.4 1468431.2 3758888.1 0 12800701.9 2379086.5 11724311.1 5991154.2 10501716.8 3319978.9 29278592.3 4515635.8 29789553.3 27858506.2 11088419.7 23084884.6 101.0791_26.6 - - - - - 101.0791 26.6 4 101.1073_31.9 557827.5 3475933.3 922017.7 1869417 600889.3 210144.7 208412.2 154839.5 180984.6 199042.2 167211.2 216385.4 165001.4 1000118.2 141633.7 195708.9 367288.3 1444798.8 936105.2 167275.9 1886128.6 176776.8 1137701.5 180493 1639543.5 5174620.5 1150122.7 158044.4 166034.8 336331.5 645629.4 1128550.5 395224.4 177829.1 164918.6 379398.9 188193.4 172716.2 367285.7 1069610.1 213271.9 1749447.8 820276.4 1244159.5 160043.8 200763 4759205.7 156317.3 481154 5200515.5 5567559.1 2454748.4 2965112.6 2583300.2 1931800.6 429998 0 0 0 0 4757941.1 30679.8 0 45993.1 0 2164871.2 0 0 590415.8 21429.8 145236.6 0 783066.8 0 3215483.9 1448432.2 70318.9 1181331.1 1070150.3 1715079.1 2405963.6 378515.3 0 21233.3 1203984 0 71749.7 0 247269.6 1810851.3 0 3007296.7 0 0 0 24601.7 0 1904870.6 2224967.3 3585574.8 1384058.8 4478230.8 2239333.8 968135.7 982434 410431.7 613480.5 400831.6 338481.5 388508.9 144177.1 1525052.1 162199.9 1561042.9 155384.1 186912.3 1610261.9 197301.8 1098658.6 845173.1 156021.5 992131.5 361268.9 8222620.6 124628.6 549081.8 161445 156679.5 172226.9 165871.4 134004.3 141547.6 1137567.7 1776438.7 718636.2 397937.4 119260.6 284777.6 134770.3 973072.5 120893.9 1070363.7 106083.1 115578.6 176967.7 641013 2620198.7 856604.7 2786125.4 2891137.2 6031172.1 2295736.8 1341501.3 0 0 191078.7 3464561.8 1522945.7 290162.5 1040962.3 1704959.4 760617.2 0 1128551.3 0 0 1012127.8 0 0 355186.4 0 0 0 4257769.1 930130.3 685083.4 0 0 779588.5 344219.3 1447492.7 1022984.9 488168.9 0 0 1128679.8 327241.5 898549.6 0 0 0 1417590.9 2986618 0 645657.2 0 4326437.6 1411718.7 1728760.9 1554044 2880702 1742417.3 0 0 0 0 1287099.7 0 948809.5 188458.8 819967.9 0 176258.7 120851.7 3376751.7 0 92425.9 0 703796.8 510549.4 82828.5 1365420.6 4569822 4347788.1 3184386.1 0 0 0 0 0 211280.4 2798960.8 0 1650943.1 3610357.4 421745.7 0 0 0 564287.6 1843249.7 2001765.1 561076.6 2499539.4 4309593.5 967072.6 240614.5 101.1073_31.9 C00565;C06181;C06748 Trimethylamine;(CH3)3N;NN-Dimethylmethanamine;Piperideine;1-Piperideine;Isopropylamine;2-Aminopropane;Monoisopropylamine;2-Propanamine M+ACN+H;M+NH4;M+ACN+H Multiple InChIKey=GETQZCLCWQTVFV-UHFFFAOYSA-N;NA;NA 101.1073 31.9 4;4;4 101.1073_85.7 2650098 4904923.1 3341440.3 3413125.5 6113387.3 4824583 5598394.1 4208211.8 5497810 3756901.9 5397572.9 3622809.1 3152888.4 6171018.7 5384686.4 2970928.9 5204475.1 5259100.2 4491055 6029581.3 5100634.4 5536365.1 4724397.5 4089693.5 5328051.1 4122727.3 4491594.9 4927901.4 9269123.3 6519874.4 5199443.3 5294146.6 3231085.7 3389919.7 7034232.8 3225382 2993427.1 4050805.3 5825165.9 3483166.8 2522849.8 3731818.3 5219201.3 5396372.9 4328295.4 7391064.5 6024494.4 6644828.1 2583067.8 2335672.6 6863126.7 7245346.6 6612855.5 6705082.3 3936156.3 4115837.9 4080460.7 4754005.4 4224261.6 4415620.6 5827800.3 7626846.1 5959775.1 4297154.2 6802959.7 7136358.1 7982979.4 4978391.7 5306450.7 6679304.3 4975119.3 3969669.2 5194660.4 5986051.1 5062082 5378122.6 3555000.3 6814373.9 4319741 6108084.4 3426858.9 7245925.2 7909750.7 4733615.3 4200785.8 7144759.7 3858349.9 4121689.8 4204475.6 2809304.7 4072238.8 1895434.7 2622033.1 3854683.6 5245839 3544479.5 4720682.1 2659428.1 2581204.1 5325629.1 6002854.9 3668301.7 3584289.1 4821175.7 6791685.3 3464564.7 6590983.6 4631467.3 4135087.9 8784437.5 6661983.5 4865520.3 7063449.1 4547815 7505089.5 3052269.2 3813296.9 3843538.6 4139542.6 3862470.2 3280015.6 5582418.2 3737684.9 3603049.7 5445542.4 4739905.1 4570214.9 3910404.9 4309485.5 6202807.9 3772733 3865102 4857830.4 4477497 3474133.2 3482699.6 4945734.8 5208415.2 4734132.6 4069431.3 4864849.1 2877361.4 3899936.5 3627299.3 5044866.9 7984102.9 5691343.3 5891176.5 10455402.1 5735185.5 5182756.8 950663.3 3373263.2 3163712.4 4983102.2 2566034.2 2890673.2 3948425.5 2736194.1 5294874.9 4858890.3 5482311.2 2991407 3454655.3 4110835.7 5970555.7 4804229.5 5107406.8 5439573.2 4447092.2 4620813.7 4169273 4757087.8 5963765.5 1535335.6 3955906.7 5270484.4 8053653.2 5643470.6 9052239 7015308.7 4087927.1 4591197.8 4431658.6 6613033.5 5000184.4 4940388.9 3666784.7 6296559.2 4222211.5 4604348.9 5735808 4367312.5 7654556.6 4974994 6058823.6 3758328.1 3045417.8 5627854.2 5301401.6 3353078.2 3212051.5 5661008.4 5204787.6 8073102.1 5303847.6 6989456 7312881.7 5574007.8 3097821.4 5201802.4 5107183.4 5706470.1 8267676.7 6182851.2 5774358 5607824.5 5534765.7 4506703.3 7344303.4 7020700.3 7631206.8 4188986.5 4084620.7 5961202.8 6267905.9 6277923.6 5145633.3 3925080.3 5121444.9 5049286.9 4567100.1 3755405.7 3327035.5 3509161.8 3342421.8 3183623.2 4927955.5 2448907.1 4514817 3397508.5 4550986.8 4076765.7 2221698.4 2114190.3 3368530.6 2948681.7 101.1073_85.7 C00565;C06181;C06748 Trimethylamine;(CH3)3N;NN-Dimethylmethanamine;Piperideine;1-Piperideine;Isopropylamine;2-Aminopropane;Monoisopropylamine;2-Propanamine M+ACN+H;M+NH4;M+ACN+H Multiple InChIKey=GETQZCLCWQTVFV-UHFFFAOYSA-N;NA;NA 101.1073 85.7 4;4;4 101.1154_135.9 20613432.6 5907176.9 10642534.3 5628110.4 11073579.6 8308689.8 13053950.5 13070784.6 12162391.3 8693892.6 9252778.9 9352593.1 14934990.4 11713514.6 16951384.2 16115975.9 15356507.5 16670813.6 4703085.6 12839906.4 13345607.9 12746108 13521317.4 16867352.5 9122370.9 603296.9 13531688.2 3380673.6 12088435.2 12245722.9 13490547.7 9013367.8 16137093.7 14762752.5 8544431 0 14520494.1 9790575.5 16313801 21586028.7 14129106.3 10081214.3 18526153.4 17392794 9658610.8 9827565.1 9454076.6 10195126 0 12900196.5 15354201.3 4834675.4 0 8446977.5 13455378.7 8821945.4 8507560.8 14316584.9 14124682.2 12193468.3 10504298.7 10426899.8 15480222.1 10902523.7 6703388.6 10728583.7 16608211.8 16066173.6 2675149.1 7848514.3 11447964.2 12263941.9 13141541.1 16031384.2 4884043.1 0 20173925.8 9632206.2 23687998.7 8439114.5 13306865.3 7718520 10220331 11944970.8 16750169.5 9460416.6 11929099 8401158.5 16210135.2 22953109.7 7229605.5 9750358.5 19374257.9 13304651.4 6899318.5 10490286.6 13218605 6809755.8 5286729.6 7887422 5358284.7 7222010.6 0 11694189.6 5087629.2 9977234.3 18187831.1 16636182.1 4982710.7 12132917.6 13588941.6 16099872.2 13459461.6 14885932.6 1067245.3 16692973.8 8546172.6 17001295.8 13680257.6 13322962.2 11481226.7 7732747.7 14711336.7 2647828.5 1973162.7 9365225.2 12404094 6168734.5 12754502.8 17676738.5 14968052.3 9382276.2 15971207 18629758.7 14569618.7 14608961.5 15865219.7 10951694 14033999.2 5760764 9253685.5 1081106.4 16785434.3 19659256.8 14715285.1 10674024.7 9881964.7 6844126.2 7073909.8 8608189.8 3662388.5 11176817.9 11161958.1 0 6249475.3 0 6875441.4 16148641.6 14140271.9 1647539.3 7833197.7 6988248.9 2608813.7 9244336.3 7513953.6 9409156.3 13455638.7 16955827.3 13305591.9 5653079.1 16003015 10314571.3 0 3779638.5 12653162.1 16900407.7 10064750 15750533.8 11516882.1 11334232.9 16018572 19736409.2 18755105.7 9700292.6 18895161.1 18552689.7 17793703.7 14287545.6 18162447.8 11313868.3 0 13130225.7 19758869.1 17825852.2 16470970.2 20133414.5 6411345.1 18999122.5 13369888.2 12060794.7 11655841.6 6193003.3 9244388.4 14228080.2 16292276.7 15135491.5 13717046.8 6360862.8 12191350.6 11592954.1 20914247 14757011.5 17219375.7 15559676.6 10751905.7 16694895.4 16577396.3 14137736.7 8291182.4 12702434.8 0 0 4888915.7 7221902.1 529910.1 11023613.4 9963137.2 15380101.5 7501118.9 20350758.4 16996867.7 0 25908256 0 3419152.1 17925595 8192204.9 14798837.7 15308683.2 15235425.8 15601974.7 11602467.2 19784428.5 0 0 10688228.4 0 101.1154_135.9 - - - - - 101.1154 135.9 4 101.5087_89.4 656804.2 1416480.4 1029643.2 844991.8 1000182.5 1309863 1271795.6 1173215.7 1289323.9 1188442 1227804.2 1484793.4 1158122.6 1130034.2 1184250.6 1217092.8 1051517.6 1104351.2 1669420.8 1382054.2 1100209.5 1389212 1086791.5 1587396.6 1030668.4 787122.1 475058.4 1183032.3 752459.2 1165694 936009.2 852036.5 1067709.5 1241832.9 1541089.3 947688.6 864222.1 929724.8 972101.6 1100133.3 968431.8 1163118.6 1000621.8 958436.8 1222208.7 898148.1 1262447.1 1005709.3 900294.3 694430.7 418320 0 0 0 1505170.3 546742.7 1301584.7 838627.4 820611.8 1025130.3 1245723.3 847748.3 650545.3 1413675.6 1634205.6 834833.6 875445.8 1118590.5 1430362 801702.2 1129949.8 1029628.8 895620.7 998387.3 1012959.6 0 1078370.2 853856.1 845936.4 791396 956864 944330.2 1016838.3 950513.9 1287102.1 1062601.4 1294816.4 1030106.9 800094.6 1195505.5 1066667 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19794765.8 20307996.2 19544188.2 19217487.6 20700076.7 15258562.6 20244737.5 15709169.8 21249258.4 20684155.1 15887717.8 14956384.9 20173882.7 20132109.5 16030433.2 19576901.6 14343806.6 8111129.6 21271503.9 19695327.9 13806822.6 21184469.9 12749925.4 19313437.7 19418876.6 13162507.8 14851230.3 11145695 22559572.7 19793274.7 15609137.7 18814957.5 21035356.2 20077381.3 15722402.9 20631974.4 20570290.8 14878071 20408026.7 20493659.6 15306848.7 21570044.8 10576195.3 20895846 21451050 21034711.6 9302928.4 19927102.7 19476426 14495197 15086982.9 22897456 21563519.1 15081727.7 19335013.3 19960070.3 18271112.8 13439956.4 13633096.4 18894788 14260466.6 19343964.1 18432699.2 17949285.1 19758520.2 14103754.2 13334751.6 19165112.7 13306777 19035853.3 19032282.7 18199710.2 14955392.9 14792667.8 19057616 14146868.2 19097465.3 18692505.3 19125173 12201507.2 18244904.5 18607109.8 17184629 17750126.7 11776551 18113851 18775480.2 18597479 18076281 5612530.1 17779763.1 18067938.7 17654892.8 13986735.5 17818669.4 18154696.5 12170536.7 13613983.3 17961599.2 19258691.9 19006951.8 19686683.5 18842843.9 12521651.2 19065622.8 12970734.4 18966184.7 18535067.7 18567981.1 18310539.5 18638984.9 21358582.6 21800254.4 22133344.9 19656520.1 21764485.8 12582248.8 21663805.5 14464219.4 20019403.6 15595964.1 20750360.3 19813431.1 20780432.8 101.9842_298.5 - - - - - 101.9842 298.5 4 101.9843_120.1 12453020.8 78736133.5 67330560.7 76655420.1 30324804.4 30159354.6 34696488.4 40446409 27611261.7 30623731.7 35294135.3 36453987 35481444.3 31089415.8 35998632.1 27708382.9 27765142.5 31410331 31928019.9 34886005.3 41490642.5 28991443.5 30017701.4 35062537.4 35670904.3 67976954.4 77347946.1 34373148.4 24133113.1 30053113.7 33848149 26798742.9 37213767.5 27822468.5 26184079.6 38323748.7 29685759 39542126.6 33821185.4 24884565.3 30136407 23400976.2 28832649.3 31262822.1 32900427.3 29552249.1 38157001.6 30099893.8 59812925.6 52181898.2 86018076.8 78908958.1 90771037.6 92723981.7 33076979.1 29154159.6 31661391.4 30608336.2 31091453.5 29059678.6 31507061.7 30382634.9 32192351.6 32238474.8 31368909.5 29397383.6 30733587.9 30856366.4 30702625 32057999.2 31087493.9 30389013.1 33547295 31467865.3 72855576.7 78882491.8 33887686.4 31143392.6 30718614.7 34113938.7 30655904.3 33491356.4 31784014.2 32531249.5 29716635.2 33005644.1 32347206.9 30352920.1 31255533.3 31086415.7 30356686.1 32407242.1 31567744 29926112.8 31953141.2 33505574.1 35198353.7 61108451.2 61123790.9 77194816.1 91204313.8 81630786.9 72706385.7 38485416.4 38316265.1 42588921.1 35368728.1 31153983.8 25431672.6 31693597.8 30938859.5 28826847.1 31534646.5 30285054.5 27204309.4 30441362 29115215.7 29193137.5 27452432.6 28141033.3 28298364.4 29106330.7 28228562.5 63546319.9 33106606.3 26663378.3 31739853.1 31145310.1 30065023.4 31901129.9 30064704.6 33093816.7 31202339.7 30546146.1 34520610.2 28791768 28054535.6 34089681.4 35719768.6 34876609.2 30724068.6 37051888.9 28822667.4 29205313.1 30904170.1 34069542 66892062.4 72695264.9 88730127.2 85548050.9 34239649.9 44106927.7 36110811.1 35870638.7 28073074.4 34379247.9 36129871.1 39263260.1 35374518 28301155.7 28785421.5 29259696.9 31502986.9 34734433.8 27889116.7 32238982.5 32816192.9 31087642.6 35604856.7 29787066.7 32103668 33239300.5 26356010 99781491 38436913.5 34867126.8 33713342.3 32196784 31713870.3 30307299.4 35315617.3 30389322.9 30894637 31449218.8 26922815.9 30359114.1 31628265 31275013.2 30951951.8 28185292.5 29945320.6 36555590.6 40758318.3 30301645.2 31474740.7 33161024.5 67737010.7 48277486.2 88708385.7 81386158 55407499.3 52163885 23857565.7 31128553.9 30700483.3 31307571.4 28616777.1 26004791.6 25415337.8 24598182.6 31652600.4 25643602.3 24306564.8 30604726.3 28216335.4 30964724.2 32375727.2 32602381.8 29345360.5 32258523.9 32399215.1 42532224.7 100780587.2 96541066.4 33908483.1 35717294 34224627.2 33507626.4 32325976.3 33601819.3 35680973.2 32473359.4 31031276.9 32296948.3 34102331.7 30862759.3 32653128.3 33528513 32926922.2 33174620.9 32267503.8 30822544.6 34405892.2 58961009.5 54212436.4 57069380.3 35087344.3 101.9843_120.1 - - - - - 101.9843 120.1 4 101.9955_118.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3204304.7 3178833.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2711936.3 0 0 3175086 0 0 0 0 0 0 0 4678920.4 4057252.7 3984137.1 4250272 3871426.8 0 7431814.9 0 10409445.6 4037315.4 0 3805314.8 1499621.5 0 2703619.1 3092124.8 2068677.4 3683028.9 3684092.4 2422604.8 4606829.8 4298947.1 3274272.2 2098642.2 1840102.6 3493947.9 3485239.1 3873004.1 4356805.7 3343787.1 4118443 4005987.8 3942585.7 13653164.5 5085260.7 5254142.4 5222084.5 2482594.2 3383921 3281104.2 4004954.4 4078293 2000991.1 3662268.2 3427182.5 3240130.5 4217786.4 3091862.2 5812684.4 2679921.2 4473588.5 2809201.5 3435711.1 2936417.9 3854567.9 2783232.4 4546799 5507535 9783672.4 10041202 7761344.2 5132756.8 4557788.2 0 3977657.3 5220086.2 3838852.2 3777790.2 3210515.3 3875188.5 4813856.4 3137903.5 2896107.4 3077882.1 4077132.3 4380969.3 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 0 101.9955_118.2 C01485;C14397 Chloric acid;Chlorate;Dinitrochlorobenzene;1-Chloro-24-dinitrobenzene M+NH4;M+2H Multiple InChIKey=XTEGARKTQYYJKE-UHFFFAOYSA-M;NA 101.9955 118.2 4;4 102.0015_119.8 0 0 3742242.9 3759576.6 2354076.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1961095.4 0 0 0 0 0 0 0 2970886 2820914.7 0 2812756 0 0 0 2558104 0 0 0 3551196.6 0 2174285 3227436.5 0 2045376.4 0 0 6515068 0 0 0 0 1624157.2 0 0 0 0 0 0 0 0 0 2159105.8 2113282.8 3770541.8 0 0 2249800.3 0 2140953.4 0 0 0 0 0 0 0 0 0 3503777.1 0 0 3042997.5 0 0 0 0 0 0 3535051.2 0 0 0 0 0 0 6591864.4 0 0 0 0 2384314 3088062.5 0 0 0 0 0 0 0 0 2996329.3 3056749.4 0 3112392.2 0 0 0 2128316.2 0 0 0 0 3450868.1 0 0 0 1208771.9 0 2945100.5 3675527.9 0 0 0 0 0 0 0 0 0 2500621.6 0 0 0 7607067.2 0 0 0 0 0 2998434 0 3677924.2 0 2312792.9 0 0 0 5770846.5 3254791 0 0 2075569.6 4730656.6 0 0 4663810.5 0 0 0 0 4878729.3 4648334.3 0 0 1851743.9 1833084.3 2244299.6 5392097.5 0 1855019.5 0 0 0 0 0 0 0 0 0 0 1574961.3 0 3091984.2 3228741.7 3247404.1 4490192.5 0 0 4335443.1 2047197.5 0 0 4626963.5 2098654.5 0 0 0 4894740.2 0 3229181.5 4976859.2 1527007.8 0 2970951.8 0 0 0 0 0 0 6547637.3 0 0 0 0 2922170.4 0 0 0 3256890.3 0 0 0 0 0 1976232.7 0 0 1637204.1 3446753.8 0 4292098.8 0 0 102.0015_119.8 - - - - - 102.0015 119.8 4 102.0081_120.2 4818329.8 0 5810820.1 3272984 2558039.1 4321055.5 0 0 2404988.9 0 0 4302130.3 0 0 2369087.1 2753839.1 3359690.1 0 0 0 0 0 1650692.3 0 0 0 0 0 0 0 4243710.2 409690.2 0 3808647.5 0 0 0 3618296.3 0 0 0 2503600.9 0 2405661.1 2764793.4 0 3573221.8 3710226.2 3187883 6576602.4 6921485.5 7602927.6 0 0 3868949.3 3344186.4 0 0 0 3489702.5 0 0 0 0 3625197 3621544.1 2115813.5 0 0 2521931.7 0 2358421.1 0 0 0 8927728.8 0 0 2514105.6 0 2999731.5 3456704.8 0 2593391.4 3630417.8 0 0 0 3803930.8 2695674 2516271.6 3481490.2 0 2312292.7 0 0 0 3791214.1 3466283.7 0 0 0 0 4011181.6 1931342.1 0 0 2299991.2 3694111.4 0 0 3075497 0 3381720.6 2137306 0 3186484.3 3113922.4 3449726.1 0 3073964.6 3691330.6 0 3316107.5 3934293.2 3107861.1 0 0 3427128.3 3775555.3 0 3540208.7 2526125.5 3096759 0 3895764.5 0 0 0 0 0 3694221.6 3178118.6 2418381.9 3072534.6 0 0 0 10823195.8 0 0 4494907.6 1464141.6 0 1148149.7 1618112.5 2674720.9 0 4479744.8 2585055.9 4047992.2 0 2792980.6 0 3408310.5 0 0 2835491.4 0 4244956.9 2390074.9 0 3106474.3 0 4560811.1 4325092.2 0 3249218.1 2710973.6 2854723.9 3228555.6 4356766 4020695.9 3544681.1 3943589.4 0 3233352.8 3366392.8 0 3438950.9 4292964.4 2261635.1 4800117.3 4081201 5450031 3522325.3 5657601.4 4754314.5 9227321.7 0 7493547.6 5917034.5 5029167.8 0 0 0 0 0 3418105 0 0 1996875.2 1563406.4 4025939.9 3140716.9 0 2639869.3 3762101.5 3617907.7 3235386.6 2764703.6 1980348.1 0 7103894.9 3357347.6 0 0 2938304.2 3322929.1 0 2969070.1 0 3416381.3 0 0 1887871.8 0 0 3366037.9 0 1865491.2 2672121.8 4296524.7 4793078.7 5176176.9 0 0 102.0081_120.2 C06206 Benzoyl phosphate M+2H Unique NA 102.0081 120.2 4 102.0272_291.5 19215212.8 22741126 21301250.4 29596989 25450701.8 18475134 19855178.7 19319659.5 15414177.8 21150824.6 12633294.1 20344694.5 13185035.8 24369223.3 21341984.6 20241999.9 16843919.7 21133761 17987627.6 18413146.8 12360253.5 16109934.8 14747440.9 14689418.2 15945523.3 16204211.6 21046935.2 19825352.8 17311502.7 19148393.7 15367216.3 14729079.2 16988292.7 21621214.9 22389095.3 24523162 22934603.9 26946941.5 23146414.1 15233914.3 25244202.8 19084004.6 24030539.9 16816774.3 24828072.7 19761748.2 25655044.9 21188707.2 27793371 30523865.6 27939779.6 14274203.5 16209644.7 19917058.9 19127381 24621857.3 14508781.6 14946561.9 19294158.1 17138383.7 14667922.3 15187952.2 11503040.3 22132683.6 20311340.7 19981822.3 21880782 22383660.8 10479288.1 16587411 23166721.7 24926831.8 23880732 19455432.3 27360162.8 26540768.4 18607695.1 17725580.2 8282741.5 19438220.3 19506590.5 24778087.7 21517163.2 22661313.7 23352656 22710755.1 24648388.4 22004397.5 26845620.7 20289421.3 25421269.3 27025632.8 25198124.5 24919734.2 23924644 23029747.1 23092831 16161312.8 22724234.3 17102865.4 24261252.5 23883632.1 23113855 24093988.4 23462476.3 20674739.9 21608936.1 24960983.5 22774649.7 23818286.9 25259149.6 21256780.8 21404333.5 19801350.8 24662944.9 18282945.7 13147070.8 22040664.8 17494308.7 15158746.1 25066549 15989981.7 19046063.5 18361015.4 16799007 24612187.5 15324135.8 21699893.5 20872149.6 22814946.8 22865567.2 16736881.6 28942770.1 9816834.4 27485497.5 23868757.8 19149273.3 20868109.4 16273873.1 18401137.8 16955497.8 17912999.1 10435121.9 18722684.2 12794137 14461738.2 26534670.6 22733664.6 18772567.5 20711742.8 21590858.1 21456981.2 19249595.8 21135957.4 16728372.9 18830778 20037919.4 17701616.9 23871966.2 16352994.4 19560325.8 22490413.9 26717783.4 22860386.4 19357972.8 15147852.5 22688190.1 20211670.3 21458945.4 18610559.4 22114540.2 12401436.8 19822924 34263603 21296299.7 25468003.8 25801054.7 26226965.1 8328778.9 17646089.9 24324093.4 21049383.2 27548425.7 23957707.5 25309861 22544244.2 9241948.5 21121104.8 21373928.9 18035845.3 21072313.6 18330667.1 24694961.1 23754372 22590882.4 22258859.1 21384829.5 15300271 23243143.2 21282964.6 18984179.4 17049255.6 21474876.1 21979463.4 23579690.6 21721289.1 23098832.3 16190422.7 21913509.5 18339627.2 17811296.7 31151170.3 26580059.5 21651817.6 23714229.5 22115448 24421558.5 22380764.2 23602803.8 20599737 21351438.2 19594656.9 17995131.5 17650087.3 17884505.2 14177536.4 18380485 14395752.9 10614645.9 26464286 24376688.9 10937138 23007382.8 15958004.4 14938252.6 29174343.8 25133784 13563069.8 14007086.9 15764426.6 16852731.5 23094680.6 18422483 23313931.7 23122465.2 24707604.5 24297029.7 102.0272_291.5 C00957;C07928 Mercaptopyruvate;3-Mercaptopyruvic acid;3-Mercaptopyruvate;Chlorphenesin M+2ACN+2H;M+2H Multiple InChIKey=OJOLFAIGOXZBCI-UHFFFAOYSA-N;InChIKey=MXOAEAUPQDYUQM-UHFFFAOYSA-N 102.0272 291.5 4;4 102.0337_246.5 6746864352 10725404785 8415447273 4727964635 5478695705 5426544418 5726441151 5527821597 5291842047 5538196211 5476194424 5647994673 5592294138 5397721281 5686341069 5744079083 5619342679 3480506590 5896890420 5778817725 5783623381 5646928985 5787387226 5811675524 5705291854 6085580756 1770723833 5966812968 5999116551 5831585147 6295947036 6293742361 6650150213 6519353819 6695367688 6758521774 3453959257 657005410.1 6573609412 5426555174 2649407187 2800490332 6004380301 6162949317 6555299933 6522704242 7049360965 6677426784 9607176313 9301549969 8191296259 8195681951 8207457888 7826163138 7090153054 7142811732 7574156963 7313769394 5690081901 5077232152 7017471488 6938225075 7108068708 7457935355 6945513166 7114509649 6973288473 5558185604 7123176428 6946245558 7217415335 5542254505 7021309447 4688164733 7133495143 7000840453 7062489580 6804046271 5090519162 4706443010 3276609522 1314657686 6293170270 5008999260 7557686371 7154554827 3314241272 3089559700 3079084406 3448041842 3105993711 5921872364 3131024445 1447449586 3325405380 4793085006 5179562320 6451758063 6529011338 6391870564 4210577042 3459269573 4749417833 7439085753 4819881330 3751699214 1309157505 3155461368 6603820787 6667696143 6698534719 5027008120 6803703432 7034676030 6826911162 4477537774 3139164481 1972910220 4421137453 5311934819 6836388896 6967295212 4333204642 7136566261 3861164242 5292547697 4089500027 2814342477 3628702589 8003742606 6142505460 5900410605 3658039469 5357043401 8326207454 6534684400 6192157575 7637553825 3833316815 7714382169 8056141343 5651272294 5997977790 8217167559 8097856525 7806558647 7664407658 5440583173 5801298670 6337283121 5724342428 8264034449 7484405982 7857369677 5256579191 7858952645 7930572348 5513552356 8195339521 7676822524 5929217070 5870302489 3377490118 5642430506 8287556321 7118875865 5742750725 8015054029 7885655441 7759389859 7760801111 5865617542 5408578388 3789126205 7235295147 8232177950 5954311320 5453753378 5298279563 3079938743 4729323171 544536535.2 5565721424 4113624573 5265763530 3296770540 3307090742 7710411295 6534347037 2068310359 4460524809 5396998009 5466904724 5103653969 4783443224 3726914347 6831289732 4631911062 6823831116 5763281267 5207773739 7200945060 7336705893 7054614296 7048859214 4736988362 2915805531 7114314900 6988402102 2936509910 6834254108 6782772466 6967032992 6905566533 6889511625 6731861363 6999047134 6867955647 6845768615 6820796411 6549313985 6548420723 6601314304 6978068928 6631887583 6861511006 6481550654 6796594685 4636512910 6649190016 4267084718 5600108933 6857315696 6815363362 3556441986 8552089103 1047274165 3314850607 6207983191 3360653608 4031215161 1628658447 4610422605 6621547683 4743040659 6824312317 1065787229 102.0337_246.5 - - - - - 102.0337 246.5 4 102.0527_292.5 27623118.3 43700373.3 37440590 38431221.9 17420848.6 21121464.7 21864665.5 17724375 16830894.2 24543322.3 28260236.5 25669359.8 20909178.6 20509775.6 17070830.3 24180918 24340470.7 23764536.3 20606328.5 19647684.9 20956976.4 20255002.7 24715286.3 27627855.3 20361733.3 39160323.9 38505665.2 23747028.1 19809228.4 22591021.2 23531650 27466297.3 28416106.1 17145827.5 27335687.1 21281371.9 27774689.9 20812392.2 28831074.1 25902782.9 27284136.9 23841279 24635324.4 21120916.6 25737628.5 18736939.9 32111430.2 18548696.2 36887772.9 34997522.7 33334292.4 34985999.2 19606122.4 31582968.8 27964139.1 28939323.9 31362064.2 30040856.8 27914781 28550462.2 26200625.9 26434128.8 27579413.1 28830481.3 25100270.3 26290818 27226982.2 27063294.6 13643858.2 26042935.7 26839148.9 29831927.7 27912487.6 24627912.8 27580325.4 6623912.9 14906440.2 27179227.3 26305140.1 27634900.8 28998225.6 24431448.8 23025997 12864535.3 30526486.8 26731077.7 28777260.7 26533411.5 27765039.5 31384642.6 28308052.7 18247029.7 32608285 30465725 30948624.1 27390564.8 15312450.1 28968745.1 18459141.7 14944644.3 11927961.8 26778832.7 19658317.6 20227462.2 27337925.7 21290154.7 27826312.5 19017232.4 32822857.6 30693625.9 19776621.8 18278939.5 28807766.8 30879828.9 28740596.6 31144530.1 31111741.1 26016879.9 29242287.7 29742974.8 26904089.2 26403711.9 28228083.5 30087808.8 30435772.6 30457082.1 19307263.9 32519499.4 34809476.7 31338581.8 34655723.7 34034178 31469822.8 19799380.2 31426142.2 28038797.5 29871027.3 26880664.1 27272688.5 19099140.9 8198673.7 20832365.9 32419982.2 22008457.3 33446188.1 31831536.5 21798914.8 12716543.2 18256072.4 26584134.7 21999615.2 5190284 32744067.3 24591452 30847421.9 25491308.5 24182564.2 15528668.9 35554293.6 23694717.4 22805324 33070526.9 23293147.2 33973703.1 25650898.6 13188786.5 33667288 24792029.3 34340208.4 34781045.1 24214867.5 33193111.6 35547984.5 17701426.4 14934552 25814356.5 32100571.9 31313021.3 21805184.7 30208318.5 29076223.9 29885919.4 23201435.2 28483028.2 29769043.9 14719069.7 28997811.3 24552757.4 23709985.6 29967355.2 13611463.9 21808321.7 21521430.1 30331607.2 24358231.9 20748378.7 24845711.4 21467429.4 22081412.8 25230466.3 24301443.3 25050524.1 32865127.7 31779712.9 31726010.9 20609189.9 31295469.8 32349129.8 22008972.5 13183851.4 10958653.5 20478970.2 30322461.1 25328080.2 11022971.5 30818274.5 35961585.7 35822717.5 34921078.3 35719871.3 26456594.3 25201090.5 16796167.5 31742371.4 28840416.6 29935125.4 20053969.1 21436858.9 27760404.8 20074954.4 20334796.1 20311803.7 26217455.5 20636491.9 29926472 32935040.4 22782371.8 20126575.3 29864910.3 26789634.9 14656456.6 27324160.4 17791081.8 25503708 25720339.9 20818990.4 28493162.2 102.0527_292.5 - - - - - 102.0527 292.5 4 102.0596_120.4 2105373.4 0 6188095.8 3566152.7 5082824 4080796.8 3326652 0 3899335.5 0 0 4472209.3 0 0 4601748.1 3362272.8 3752784.5 0 0 4059705.7 0 0 3781282.6 0 0 0 0 0 4025973.1 0 4914923.2 2513728.3 0 5195849.6 0 0 0 3809840.4 0 0 4797892.8 1733362.6 0 2185484.4 4341012.7 0 2502501.3 4908190 6687531.7 690718.9 4430616.9 6928752.6 0 0 4165297 3448183.2 0 0 0 2734786.2 0 0 2830971.1 0 3159183.4 3097339.6 3789186 0 0 4163929.8 0 3667256.6 0 0 7474982.8 7911723.4 0 0 4040241 0 0 3184232.8 0 3584902.9 3399748.4 0 0 2173841.1 2380110.1 3588618.1 3980624.1 4661669.1 3874043.9 2855415.8 2804229.9 0 2851715.4 5273969 5723246.3 0 0 0 0 3907347.2 4515257.7 0 4192293.3 4550559.2 3973800 0 0 4109793.6 0 5065896.4 4633828 5166561.6 5028360.5 4922750.6 3825413.5 0 5546416.7 3214189.5 0 3998555.2 2660137.6 3692953.5 0 0 2104311.3 5745606.2 0 3629127.8 3676393.2 0 2719692 2683138 4482008.6 3452951.3 2263321.6 0 0 2057411.1 3319944.4 0 2448931.7 0 0 0 0 0 0 1298395.7 2427330.7 0 4167084.6 4357271.3 4225940 0 2141376.5 2969206.7 0 0 4571838.9 0 4071228.8 0 0 0 0 4588808.8 0 0 3172478 0 5105139.1 0 0 4497980.4 2711094.6 4667062.3 3047087.3 4362386.4 3101574.2 2678939.3 2498849.8 2677194.6 3269678.5 4335853.8 0 4160397.4 3801605 2919461.5 2832779.3 4171253.8 0 4788109.7 8718692.2 4778233.2 6887698.8 0 8191235.4 4941624 4678604.1 0 0 0 2522564 0 3728985.2 1549992.6 0 2814257.5 3895335.2 3580200.5 4719799.6 0 4871722.6 3032431.5 4336134.6 2441105.8 4459277.4 2569169.3 0 5065016.8 4465878 0 0 4494199.1 3958671.6 0 2963869.4 3932101.8 4527394.1 0 0 3661344.8 0 0 3822556 2220833.9 4240073.9 2794209.8 2650434 5671858.2 5942686.3 0 0 102.0596_120.4 C02918;C07400 1-Methylnicotinamide;N(1)-Methylnicotinamide;Pralidoxime M+H-2H2O;M+H-2H2O Multiple InChIKey=LDHMAVIPBRSVRG-UHFFFAOYSA-O;InChIKey=JBKPUQTUERUYQE-UHFFFAOYSA-O 102.0596 120.4 4;4 102.0662_41.3 34417130.5 11183448 8871985.4 7856862.2 9125256 10013247.4 8245086.3 8787401.8 9499598 9630022.9 9452060.1 8423766.5 8898943.7 10683931.6 9089194.7 7318000 9108407.7 9893711.9 8942666.4 9026413.9 10368071.8 10036474.7 8872334 8707547.7 10166848.6 7435509.9 7261645.5 9346979.8 9633914 10700377.5 9259847.4 10083197.7 9343292.9 9818875.5 11605008.5 8225362.2 9278039.9 9623050.7 9404574.4 7848329.1 8601155.2 7807354.1 8400549.3 8329924.8 8270613.6 9324785.9 6678938.7 9514257.6 6696265.8 7951224.4 7212217.6 20333458.4 7438603.7 10597318.8 13544975.5 10056115.2 11277845.1 11522944.1 8788516.3 11411076.1 11947823.4 16629967.9 10485757.2 11720450.7 11967546.9 11716107.3 13312051.1 9994315.6 9077583 10014445.1 13939537.8 10221994.7 10181237 1865977 5602762.2 7056694.7 8540929.9 10329741.1 4769429.8 8724741.9 5822521.9 9841852.6 9637448 7453949.4 7951324.3 9858834.7 6170043.3 7793452.5 9491739.4 6669450.5 9292588.9 5413566.3 7312221.7 2116697.4 5847453.8 5255216.2 6401225.8 8364304.2 1610014.8 10714697 13350836.5 6982188.1 5777342.3 12414944.2 13543070.5 11597168.8 13220558.6 10924800.8 4667841.7 11119320.1 10437284.7 6286265 9652024.4 7900689.3 10061047.2 8226243.8 11077363.4 10027961.8 12111896 7553575.2 8132289.4 10249483.8 8040134.3 3602049.9 11577479.1 4870664.6 7763769.4 6713317.2 6260526.7 7324478.4 9231885 8981576.1 10535784.7 8598886.1 9231783.6 8519800.6 12725190.1 0 7117422.2 3605691.2 10395869.6 7465180 7396702.7 11856221 10697634 8252562.1 9293393.6 8213549 10031636.6 8339974.6 6322199.4 3579596.6 7374700.7 10413316.8 8719195.9 10987953 3933904.7 5760439.3 5700145.3 8728263.5 12454988.3 10187624.9 8609664.8 8743030.4 14068972.8 18403543.7 9023127.6 8593530.9 9862112.2 6017849 11025622.4 18896474 14661163.9 6475885.3 2634267.2 6180081.2 8354776.1 7428795 10502506.2 10415875.5 10384682 14746498.7 8501588.2 7277717.5 8251844 10173571.8 10236568.3 7918300.4 10252013 10340523.1 8897108.8 9163546.4 10561682.2 8775716.5 12711806.7 10333422.7 7671660.2 4635500.2 4756605.7 14664351.5 6403344.6 5867366.2 9252622.2 11451553.8 14309185.7 9690519.1 14861978.8 13915455.3 13022267.1 7457229.6 7031806.2 9497107.9 12971992.7 5882750.4 12320696.8 6790988.3 11070800.5 10750203.4 8014828.5 14026433.2 5321205.7 10569014.5 4867646 4613907 8540779.1 12912024.9 9727241.6 11282000.5 8075266.8 8141333.8 12302117.9 7300192.3 8813955 8815840.8 3274529.3 4493000.8 11916278 14184570.8 10342261.6 12055521.9 9018512.6 8743935.5 4858817 5622885.2 4371493.9 3668811.2 6098678 102.0662_41.3 C00086;C06195;C19568;C20306;C20382 Urea;Carbamide;Imidazolone;4-Imidazolone;Imidazol-4-one;N-Nitrosomethanamine;Methyldiazohydroxide;Imidazol-2-one;13-Dihydroimidazol-2-one;4-Imidazolin-2-one M+ACN+H;M+NH4;M+ACN+H;M+ACN+H;M+NH4 Multiple InChIKey=XSQUKJJJFZCRTK-UHFFFAOYSA-N;InChIKey=CAAMSDWKXXPUJR-UHFFFAOYSA-N;NA;NA;NA 102.0662 41.3 4;4;4;4;4 102.0663_116.6 4959823.6 8260431.5 7392913.3 8057250.1 3660812 1822126.1 3285113.1 4886885.1 2937105.6 4037073.6 4215975.4 4159430.3 4635535.5 3271116.4 4316972.8 1885061.6 3300093.8 3568025.3 2922045.9 2762558 4076254.2 4413879.5 3465224.9 3510261.1 3645349.9 2507497.4 6469552.4 2076448.7 3493433.3 4623764 4339869 3843544.4 4276355.7 4916405.4 5274892.3 4319124.5 4535711.1 4534606.1 4395076.9 2466348.1 3411446.9 1680231.4 3713355.8 4373074.9 3291383.4 2934505.3 4389738.4 4353667.1 1590563.5 6053502.5 6950414.8 8713847 7539428.6 10115822.1 3790185.2 2663575.5 3854781.2 4124439.4 3792623.7 3602387.8 3805690.6 3961779.2 2854376.7 4224773.2 3356892 3092690.6 3856482.1 3466768.4 3785571.1 3917389.5 4186028.7 3938373.1 3756590.1 2137873 7486782.3 6975527.4 3304918.4 2967279.5 3778763.2 3379304.9 3632429.3 3836167.7 3432487.3 4123957.7 3095789.8 3761048.4 3411377.8 3164379.5 2401876.2 3103418.2 2974411.8 3597665.1 3487566.4 3602718.4 3559979.7 3044590.7 3879457.9 5864299 4278084.3 5906548.2 7586017.1 6686646.1 7239749.5 2634790.2 3349334.5 3784833.1 3657493.2 3578336.2 3199655.1 3340063.3 2700993.9 4104002.3 4249303.3 4410898.7 3845052.2 3532584.2 3174703 2323689 2896165.6 3866369.4 3090184 2938726.1 3436434.4 3498228.4 2888772.9 4098186.9 4491702.8 4315193.4 4142182.6 2875081.4 3068990.6 3280218.3 3102627.9 2994676.3 4010840 2990091.5 4191215.2 2962586.3 3407007.7 4842739.9 4749289.3 4217065.1 1773733.5 4599373.2 4651082.7 3880181.5 5736127.7 9195216.4 8910073.6 8187863 7581511.9 4399780.2 3231081.4 4749956.2 2989716.3 2816183 2577108.6 4181155.5 2006721.6 2288066.9 3137924.4 3370613.1 3152609.3 4184011.7 2969425.2 5227365.1 4010085.4 3004359.1 2400461 3728038.1 4029168.2 5617439.7 2978276.2 7454446.6 3649137.5 4537791.9 3681829.5 3939728.7 4569996.5 2666118.6 4058451.7 3525538.6 3197688.1 4067629.2 4766823.1 2269740.4 4574675.4 3713125.3 4391912.7 2352377.9 2934751 4098563.5 5017245.4 4921621 4435698 4040354.8 8241732.9 4384422.5 8013382 7638263.8 6667571.9 6874269.8 5001048.3 4477090.2 3317510.6 3061324.9 4608360.3 4724602 3637062.5 3183995.8 4345523 3162808.4 2609285.8 1106110 2849188.2 3750088.9 3422088.3 4472269.7 3622266.4 5072342 4416617 4302997.5 7783052.3 5856697.5 3325165.3 4396051.8 8643415.7 4347477 3158827.6 3436439.2 1636291.2 3088810.4 3706703.9 4099717 3727768.7 2999744.1 2776274.5 3693220.5 2665572.1 4199646.7 2530539.9 2883777.1 2766750.7 5128028.4 5475506 5269648.8 4343965.7 102.0663_116.6 C00086;C06195;C19568;C20306;C20382 Urea;Carbamide;Imidazolone;4-Imidazolone;Imidazol-4-one;N-Nitrosomethanamine;Methyldiazohydroxide;Imidazol-2-one;13-Dihydroimidazol-2-one;4-Imidazolin-2-one M+ACN+H;M+NH4;M+ACN+H;M+ACN+H;M+NH4 Multiple InChIKey=XSQUKJJJFZCRTK-UHFFFAOYSA-N;InChIKey=CAAMSDWKXXPUJR-UHFFFAOYSA-N;NA;NA;NA 102.0663 116.6 4;4;4;4;4 102.0722_120.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3349470 3054920.2 3302394.8 3245453.8 3277963.7 3253609.2 0 5886811.4 0 8439135.5 0 7386544.4 3884853.9 933036.8 0 1246612 2316585.6 1908267 2395460.1 3031338 1937054.1 2300535.1 3376831.2 2704731.4 2763611.9 2152113.7 3111841.9 2796434.2 3186141.4 841020.3 3064202.8 3115500.7 2376643.2 2712735.4 9710607.2 3215411.4 2421020.9 3149221.5 2818979.9 3572686.3 2711297 3627753.6 3232492 3993884.3 1793204.4 3209070.7 3189054.4 3803979.9 4128397.4 3005675.6 2773251.9 2790389.5 2139247.8 4681397.9 2771321.6 3365423.5 3022383.9 6224248.3 4481909.8 7821634.7 8027892.9 5478338.7 3826043.4 3253835.4 0 3585402.3 4290449.6 2905129.1 0 2520819.6 3097502 3350369 2980870.1 2017175.5 3533610.6 3625925.6 3232276 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1351371.4 0 0 0 0 0 0 0 0 0 0 0 102.0722_120.1 - - - - - 102.0722 120.1 4 102.0742_77.3 0 0 8142209.3 0 1115964.7 1308516.9 1535669.1 1197395.1 1408336 0 0 1195753.4 0 0 1339279.2 1105725.5 1096425.6 0 0 1312346.3 0 0 1370877.6 0 0 0 0 1050837.1 1494017.6 0 1383487.6 1277541.2 0 1225916.2 0 927806.9 0 1433331.5 0 0 0 1254321.6 0 0 1145454.1 1105517.7 1359038.7 1496098.6 0 967345.5 0 0 0 0 1153709.8 0 0 3436612.3 0 1337542.7 0 0 1175516.8 0 1668519.9 1405374.9 1298262.5 0 1616411.2 1589816.5 0 1174242.5 0 0 0 0 0 1413525.2 1289930.5 1678336.7 0 1786598.7 1443658.6 0 1035192.7 0 943670.1 1265997.7 1290185.7 786796.3 1821676.8 775141.5 0 1504316.4 875891.2 8201084.7 1445709.1 0 881983.2 0 0 0 0 1452601.6 1573994.9 1232632.2 1159512.5 966516.8 1522529.5 2764107.8 1607679.8 1157678.3 8693848.6 1423201.5 1366638.1 1142416.7 1138787.1 829406 866662.6 0 1220468.7 1062014.4 0 0 1054497.3 1248126 0 1191933.3 857059.4 1481309.5 1957509.8 987653.7 1412887 1136130.3 917621.3 0 0 0 0 1236895.1 0 1105006.6 1391341.4 0 1458551.6 0 0 0 0 0 0 0 1284395.6 0 1942671.6 0 1464615.9 0 0 1724918.1 0 1498333.5 0 0 626018.6 2919315.7 5379360.4 509864.6 577160.5 1522080.1 2464447.2 0 1314307.3 0 0 0 707184.8 2129890.2 1483467.9 2375843.6 414183.3 1222320.8 797370.9 1167413.6 1101056.7 521970 1701047.4 1102666 1868437.3 967074.8 0 0 1795168.1 2125236.9 1339642 2022606 0 0 0 0 0 0 1547157.6 0 6293925.8 1971995.2 1875804.1 0 1695347.9 822565.8 1824863.6 2091208.3 1812605.6 1909113.3 1138610.3 1619477.8 1475265.9 947014.8 0 2177715.2 2019607.7 1731399.6 0 0 632642.7 0 0 914096.3 888129.3 0 1185067.1 768578.9 379675.7 422274.3 2535446.3 0 0 0 510311.2 2567247.4 983503.3 1156571.2 789393.5 0 318486.8 0 0 102.0742_77.3 - - - - - 102.0742 77.3 4 102.0787_71.8 4121928.9 0 3517346.7 9698886.9 2882218.6 3532529 3487226.9 2925755.9 3357740.9 3115899.7 0 2422853 2732910.7 3017601.8 3035005 2445781.8 3994477.5 2583431.5 4021416.2 4901957.4 3409288.2 3414361.4 3440180.3 0 3904513.2 0 0 3817720.6 4179764.7 0 3471481.1 3259331.7 2971334.3 3605433.9 0 2663990.3 0 4190513.6 3367681.8 0 2157375 3654861.4 2154313.4 3110369.2 5078579.5 3807313.4 3067295.5 2253979.3 0 6452433.8 4164430.2 4449210.6 5580541 7264347.5 4049637.1 2470333.8 3623018.2 3582740.3 3070102.5 2467908.6 3757281.2 2905875.6 3325439.8 3307591.5 3680974.5 4221143 4624758.3 4081867 3771416.1 6336511.3 2163802 5666917.2 2119017.6 3287177.5 4817688.1 2040294.6 3877584.6 2640955.7 3414131 3937248.7 3408098.5 5850952.2 5224473.2 2127390.2 3799057.1 3417940.1 2962110.3 3615559.3 3494540.7 2860280.9 3354082.2 3623170.4 2360992 2507737.3 2661830.4 4147763.2 3922831.5 1123929.1 1042558.9 2897637.5 2645236.2 11014296.7 0 3192502.1 3644854.3 3647384.4 3154018.4 3086846.2 2941941.4 4762579.4 3380460.3 3576735.5 4649667.6 3254304.7 3380257.6 3408040.1 3247483.8 3281154.9 3461926.6 2981403.6 2182222 4530431.7 2332275.7 2338077.3 3703718.3 3146702.5 3685550.6 2827426.6 2909676.2 3930009.3 3489253.6 4068663.7 4948810.6 4426342.6 3066906.2 4529062 3936686.6 1831181.4 3401069.6 3419966.1 3132635.5 3609182.3 3311039.4 2727163.8 3947544.3 4906199 4162042.5 0 4769899.4 0 0 2316102.4 2921217.3 2546092.2 4203671.3 1018204 2320171.3 4542563.1 3027349.7 4849055.3 2998580.5 3604757.5 3130089.9 4286726.5 5007369.3 5638742.6 0 2954598.8 3069403.7 4016546.2 3917662.8 2805261.1 3877300.2 4540717.6 797679.5 2653777.6 3188909.5 5156466.6 4014282.1 7303502.9 3361943.1 3699167.1 3823993 3319016.4 4916459.4 3061074.6 2740457 2973359.4 6351403.2 2344254.9 3158497.4 3496826.9 3665363.9 6100635.1 3943622.9 3564950.1 2053457 3183617.9 2961561.5 0 2032781.1 1921371.4 3845160 3552726.2 5592652.6 4224105.4 5947842.1 6559113.3 3217569.2 3214317.7 5563729.5 4737344.4 5271008.9 4194483.9 4896438.3 4728841.6 3187112.8 5550447.7 2890316.7 4311176.6 4080808.8 6188365.7 0 1907140.4 2812126.2 2867535.4 0 4325615.2 3932863.7 4570451.6 5166425.2 2192213 2565770.2 3232000.2 2592155.7 3434474.9 3231670.2 0 2472964 2485590.2 3301633.1 3786593.4 3569368.6 0 1031106.9 0 2563262.5 102.0787_71.8 C19047 Isocarbamid M+H+NH4 Unique NA 102.0787 71.8 4 102.0913_235.7 108695904.6 30409379.4 59896751.1 42593651.9 46679166.6 53160331.3 0 33001084.7 0 64858074.6 19983791.9 23611974.2 29393746.6 34111321.7 22259478 0 6692774.7 13731700.3 22324297.5 41372546.7 60901514.2 12671535.6 19804868.2 27396367.4 23214356.5 19426375.7 13758089.3 22751631.1 22356095.7 17379940.5 35521581 18399422.7 31181495.8 43073372.4 24947875.4 11498466.9 18432671.9 20055141.3 31446150.4 13255214.8 53696200 21516496.9 9654670.2 10536133.9 22033535 31309623.2 26910014.5 36506888.9 35048689.3 27126936.4 14477269.5 67222865.5 46283292.5 71693077.5 41916091.8 9977675.5 29828061.6 39357642.6 7691347.8 11349221.1 7913579.7 23481442.7 14959918.9 22443173.7 23368155.4 28618819.5 25016815.8 43928109.9 13970943.3 57708582.2 42301142.1 25540819.6 58989484.1 48089956.4 13350056.4 4876028.2 32249137.2 33315208.4 23867291 21917475.6 30647398.1 10122545.7 30169634.2 30395042.2 37947516 11365621.4 2382787.4 29348023.3 4344606.5 19287738.5 26843702 29976999.4 21519394.4 36364753.6 12938020.5 35269602.1 1830400 28983660.6 14103435.3 80582681.5 54598092.5 13076493.2 66829565.7 36680026.4 45947353.2 75926885.3 49176133.2 40655969.6 22827405.6 24613242 15901193.5 23462509.1 61472406 25186912.7 17052788.7 19843205.9 15591237.3 5914212 22495054.8 21193099.1 19125241.4 32564657.9 36215856.1 5921155.9 0 32416147.1 12403540.4 10968926 21123194.3 28233551.7 23583769.5 0 3699930 25945154.3 8890406.6 0 20669535 19090252 21913662.9 37463113.8 25251625 11103437.9 8703141.2 5594553 32637758.8 987754.8 39900005.8 14152183 38661300.2 43072088.7 51332868.3 9931082.9 10297622.5 35182369 17561331.2 31646409 30643437.3 12580800.7 18014173.8 38216861.5 14445318.1 27579117.8 33344302.8 9354529.4 13053310.9 31099450.9 22995159.2 16633532.1 0 37453211.7 33084319.3 34896994.4 20867802.7 67092902.9 15946785.2 11396587.9 28536423.6 22096508.2 48169951.7 48420032 14307625.9 43669167.1 13627553.9 11779944.9 23897532.3 30787924.8 2585915.1 19837468.4 19950162.2 21391749.7 31968848.3 6496796.3 10337259 39452594 256685.3 13455734.9 52491836.5 27180642.5 71018977.4 3911600 7678501.8 23480039.1 37297770.9 8971621.6 1784427.5 67952573.3 31966290.6 22621731.3 54375064.8 31739616.8 24783383 27034124.4 52114336.4 53525204 36795879.8 24461336.3 16991050 32748297.4 23646815.8 39439444.4 27826639.2 10822932.9 34780802.7 47825146.7 34052945.3 26509768.4 33842639.7 20683933.3 44438068.1 6087748.8 24483596.6 10011469.4 5882502.2 14043893.2 71497112.8 9119753.3 21752195 35593022.8 22001675.6 18323081.6 3581815.4 15569823.8 9558230.1 22224124.5 7978732.6 70340154.9 15648024.5 102.0913_235.7 C01842;C03982;C10974;C12455;C17255;C19491;C20312 Pentanamide;Valeramide;2-Methylpropanal O-methyloxime;Isobutyraldoxime O-methyl ether;4-Methylaminobutanal;5-Aminopentanal;3-Methylbutyraldehyde oxime;(E)-2-Methylbutanal oxime;(Z)-2-Methylbutanal oxime M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;InChIKey=SZBGXBOFCGNPEU-UHFFFAOYSA-N;NA;NA;NA 102.0913 235.7 3;3;3;3;3;3;3 102.0913_289.4 20769647 24009719.5 17742649.1 23115934.3 32843548.8 20563803.3 12682562.5 14776783.1 29369226 16136561.2 19236472 3243940.4 19812619.3 25254410.1 40626080.9 13394410.9 19588469 37034049.1 16905263.5 16846812.9 26309864.3 9788169.8 31328454.5 3050663.3 5423383.8 23470446.8 20080603.6 22664034.2 1757762.1 10417428 40639474.9 22644638.3 16962302.2 23834645 22437212 24360197.1 9162242.8 17588712.9 21018841.6 3651338.6 22631661.1 13782043.4 35554757.4 20907560 13852181 16408841.3 23481236.3 3131692 11689242.6 14799319.7 15152555.2 10120497 26149455.6 49318430.5 19630765.2 11823507.6 15155946.1 4030149.3 18792794.1 12087683.5 11085631.4 16918259 20513721.6 16479842.5 13703862.7 19033687 29088936.4 21169177.7 11117028.6 22897018.5 10291296.1 12430919.7 28016931.7 29830615.5 8454610.6 19766330.9 12435158 41501940.4 23342616.7 21573784.7 40136271.3 24945805.4 27243656.6 20952677.1 15170372.7 32679899.3 6335235.4 9432347.3 15255998.9 19525854.8 10991123.1 14215608.1 13727829.9 13196025.6 14267147.3 14283422.1 18568812.2 5462062.1 13718640.7 16451688.6 9834081.4 21168023.8 12021513.7 29700255.7 2374178.9 19864655.3 27710506.6 13012365.6 21796519 19425843.9 17067831.6 24666806.4 15166142.2 14300558.6 39297161.7 17020298.2 27395139.6 6870510 40261920.4 12064669.8 23701028.6 26145352.4 7652374.4 6562075.7 27715777 20962159.5 20165730.5 17523861.3 19381001.1 25281236.7 27795510.5 13449492.4 7003893.7 20910512.6 14566191 33594548 9686032.8 22021724.4 10457638.3 10658246.1 7218622.9 17388541.8 9218269.1 5544629.1 12217898 17806432.4 24034185.9 8902053 35838527.3 23736753.1 30995829.5 12750580.9 14952947.3 3032128.1 20656737.9 16488018.2 9702977 18621439.7 39832436.6 6351973 10548579.5 16162722.7 16047886.8 21369099.1 13351353.4 17348649.1 8560734.5 19036459.1 22449840.9 9291228.4 21215621 13899379 17779716.3 6457255.3 7424481 12430582.8 26185176.1 12312919.3 12449527.3 13718488.1 9461440.8 16552639.9 10339966.1 11619064 31598447.3 12588588 19959673.7 17841725.6 11197002.4 14093398.7 27505076.1 22266526.9 34454945.5 47359111.5 24162385.3 22965989.8 21218336.4 20662620.5 18802919.4 14873412.1 21624561.6 17249510.4 13207537 6894495.4 26711573.7 15379919.1 42131428.1 23143174.7 31908048.7 13616516.5 28949933.4 36735711.5 13723329.5 25412883 12591141.8 18942400.3 14710370.7 10892926.6 24156722 13442712.7 25148672.5 8162089.6 24270816.1 12102802.8 15258920.7 11925491.2 38570073.1 7140492 14524267.4 5501120.8 9353210 26162037.9 10813031.8 6451542.8 12922300.9 15207852.9 19099275 23184326.3 10692964.6 24099770.6 8511925.9 32236397.5 23884670.6 4952392.8 5564186.7 9564548.3 10101878.6 102.0913_289.4 C01842;C03982;C10974;C12455;C17255;C19491;C20312 Pentanamide;Valeramide;2-Methylpropanal O-methyloxime;Isobutyraldoxime O-methyl ether;4-Methylaminobutanal;5-Aminopentanal;3-Methylbutyraldehyde oxime;(E)-2-Methylbutanal oxime;(Z)-2-Methylbutanal oxime M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;InChIKey=SZBGXBOFCGNPEU-UHFFFAOYSA-N;NA;NA;NA 102.0913 289.4 3;3;3;3;3;3;3 102.1043_85.7 8223414.8 0 4274917.4 4431457.8 7816044.6 4102267.2 0 3520430.3 3724898.8 4070896.2 0 4182419.5 5200202.6 3726994.3 3919327.2 3735670.2 4133296.2 4242399.2 0 4439960.7 3911293.9 3984526.9 4212452.9 4590372.6 4808552.8 0 0 4350926.4 5105333.9 4314431.3 3959389.5 4233153.4 0 3732127.5 3851251.8 3722544.3 0 3924519.5 3680606 0 5222877 3469210.2 4076709.9 7692793.1 6915041.9 7590844.8 8402874.6 7663982.9 0 3272317.8 8496083.3 7387866.4 7124207.9 6534848.8 4200726.9 4423306.6 4042775.1 4735606.3 5979010 5335810.3 5101599.6 5688772.1 6588197.4 4993412.6 6110080.4 5954598.8 5189408.3 5801271.4 6744560.2 7169861.5 3512985.6 4563723 4761908.1 6120729.8 5971698.7 5773347.1 5301845.3 7892276.5 5668591 6813182.2 5877305 9633963.2 9687381.5 4870850.9 4298807 4395489.1 4186059.8 5187219.6 4723286.1 3176347 4229879.8 3763546.1 2953494.2 4172291.5 5142321.5 4539673.4 4477679.4 2352246.4 2426411.9 4237560.4 4710793.2 2578397.1 0 2980589.6 5728026.1 4551442.7 6128643 5298738.7 6104131.1 6503786.8 6936455.3 6362837.8 5625916.3 5723078.4 6193286.4 4971390.6 3736700 4330455.7 3489588.3 3748057 3814102.2 3966840.7 3711768.9 2871407 4333539.1 4541289 7300022.5 4593463.2 3883873.9 4674893.3 4680137.7 4607695 4565651.5 4212190 4441175.9 2063961.8 3212120.5 0 3463108.6 8144092.7 5040276.7 3451811.1 5957169.1 4505648.5 5065255 6158619.3 5775421.7 6246917.5 10616676.8 7409381.8 0 0 2283623.6 3282087.7 7933834 0 3136985.1 4664036.8 4858524.8 5499496.2 4554863.9 5100721.4 4358891.1 0 2180916.5 6158863.1 4713078.4 4995377.2 3135230.5 5176212.6 5478514.8 5077345.6 4515987.2 7389789.1 794902.2 4885934.5 6181444.8 5766986.3 4498049.2 7282214.4 6544717.2 4713400.8 3982954.4 5845257.7 8159421.2 4551076.2 4771950.8 3959084.8 7652989.1 5404041 5356502.4 6080744.5 6012045 4507863 3729349.7 6243883.9 4971686.2 2896436.5 5309338.9 6013441.7 4629500.2 3043639.7 6709160.8 0 5816817.9 6545945.5 5942021.8 6084366.7 5695753.8 6035653 6798623.8 5815247 5211996.1 6542557.2 6339369.1 6717234.7 5365287.9 5496387.7 5222824.1 5150652.1 5990729.1 5894306.8 6164400 3687166.2 7366699.2 6056823.1 6340730.8 6034052.3 5933456.8 5773792 3652427.9 4273887.7 3268346.9 4997419.3 0 3776752 4562558.8 4089275.7 3858760 3785284.3 3426414.8 2168442.1 3445340.5 1224816.5 1220931.4 0 3256942.1 102.1043_85.7 - - - - - 102.1043 85.7 4 102.1277_210.4 14658653.9 3414878.3 2979203 9754567.5 5516140 12848069.4 8272053.7 8120334.1 5548488.4 7085475.4 5306347.4 4284530.5 2112714.8 6111502.4 5110690.4 5987803.4 9534996.4 2361623.5 5579877.6 639819.4 504401.7 0 12322555.4 4221926.6 21160197.2 14263976.2 8320874.8 15928540.6 8546799.9 1868337.1 4813032.9 5955927.4 13374311.9 15341518.4 3613739.3 6141180.8 7062054.3 16756271 16166097.7 12499337.2 13362537.1 3419851.7 13667967 5408974.8 10887409.3 4764372.6 3591831.4 5338331.8 6060823.4 3945503.3 1640554.8 7312685.9 6678525.7 7445958.8 6751124.7 8384175.6 10926125.8 7968804.4 7246247.9 5134261.9 6974755.5 5184605.2 5749204.6 4578718.3 9175546.9 6865841.5 9341693.4 39758108 8407545.3 4869827.1 6698135.2 5529197.5 7084849.5 10412114.8 4108193.7 4528417.9 3124998.7 7470980.3 6279517.4 6504316.2 7402881.4 15106015.1 0 7030623.6 3873150 2885042.6 5689567.7 5181342.9 6764643.4 5607110.9 3530730.1 5561493.1 5056481.7 11371307.2 6346722.7 6206389.8 4418470.4 5532288.6 3383266.4 3166870.2 7409296.3 6920641.5 5252438.8 6324208.9 8172595.2 12171735.8 14815105.2 6210129 7439185.9 7111739.1 0 9865176.7 9162840.3 6416603.6 5859069 1347191.4 4438133.3 5716523.6 5317281 8817534.4 9624743.7 8393858.2 7309328 6235526.2 5060345.2 5934912.5 3659461.4 3341023.1 4393764.8 8189523.1 23421966.8 5037224 1783603.7 3119812.2 3148638.2 4440224.8 3624288.7 6812725.6 3523825.7 8634255.4 4631111.6 12381440.5 10559237.7 11649306.4 6068098.6 6410479.8 7413419.8 10389058.3 5691948.8 7520470.6 2519574 9088332 6506714.6 8881098.8 3354962.5 5175024.9 11781273.3 5401970.2 4850610.4 6817905.7 4412931.6 6626283.4 3959630 6283432.3 7729238.9 1863602.6 9269171.5 2303967.8 4312363.4 0 4595159.2 14572984.9 5785639.6 8279786.8 90500.3 7509314.6 4684817.9 13598216.2 2240183 4178045.4 19376418.3 6016923.7 27319664.6 13762331.2 14362960.5 8396190.5 7108120.7 8313823.9 5315830 7682164.9 2552504.4 11756182.9 9406251.7 3804138.4 14476737.3 11819064.9 9687294.6 17073337 7576431.8 4811140.5 5855481.9 5009059.1 4042028.1 3708535.9 7626713.2 8851796.5 2868685.5 7736203 6326014.9 7333200.9 5615882 5507825.8 4425304.6 9901681.7 7476420.8 4743466.2 15816009.8 18718515.5 6914788.2 15547039.4 18178680.4 13526691.3 12384910 13751919.2 9784388.4 11668115.7 0 5241663 6173892.4 6873937.2 16777684.9 16766134.6 7213970.2 5515122.1 30208225.4 4658345.3 11332451.5 14203195.9 8118919.4 13473302.6 8567934.4 7338694.5 3765519.5 5576473 3185949 5243039.6 0 102.1277_210.4 C08306;C14691 Hexylamine;1-Hexanamine;Triethylamine;NN-Diethylethanamine M+H;M+H Multiple InChIKey=BMVXCPBXGZKUPN-UHFFFAOYSA-N;InChIKey=ZMANZCXQSJIPKH-UHFFFAOYSA-N 102.1277 210.4 3;3 102.1277_47.2 13219903.1 20381163.3 17943272.8 5369809.7 24762699.3 14855098.2 12296943.6 7166547.7 6877952.7 12069315.4 11482318.7 6409177 9472594.7 7933534 12322078.4 12282520.2 14203170.1 7250448 9852907.1 17607550.8 16372214 15300385.5 19026896.6 16327775.3 38783069.1 11649606.2 11031448.8 17165671.6 16249828.7 17418031.9 10535994.7 18335110.4 18995833.5 16543327.9 25839667.2 9705086.5 10494787.6 13215525.1 17533087.8 20815705.9 10336282.7 16676652.4 22598547.8 44372013.3 16116146.7 14808733.1 14187224.1 7608578.6 5008610 12677607.9 4753209.4 6122090.6 9588942.9 8376314.5 10292977.5 12175473.9 9110584.9 10551595 10069663 10948635 11678196.4 9366550.3 9534690.7 20330757.5 12777623.2 11123146.5 14471158 56158756.9 32514769.6 14197838.1 12755265.3 7959453.5 9915075.2 18517840.1 12737474.6 19229613.2 12166355 14287980.4 13604998.3 15173850.8 12830394.8 29140910.2 17496894.4 12973192.3 10947601.3 10287670.7 13383497.2 19874495.9 13892668.2 13059949.6 12133631.9 12802553.3 17702136.8 18546378.2 9961336.5 9740971.8 13118384.1 13288034.1 11607842 12246644 11559137 8851372.7 13975130.8 18030338.4 9713932.1 15989708.3 10113664 9896962.1 15870976.8 11121099.8 17125485.5 11588298.1 11524498.2 11228003.4 20708859.8 6104417.9 13411270.4 10442726.4 16524551.1 17833236.1 11202462.7 15295843.7 8543083.5 12439737.1 9208091.6 14785840.8 7122990.1 7451718.8 13324429.2 11976887.5 25330142.6 10114447.3 12408057.9 9601993.9 13663327.9 5913311.2 11458641.9 15532454.7 18499284.7 7622102.4 13500044.8 12984873.6 17217764.9 8792500.8 16490054.1 18678958.2 30296373 45293938.2 16555749.9 9166288.5 16189784.8 18072347.8 19176468.1 9706157.4 12294471.5 6074299.3 20715641.4 10949084.8 4304739.8 6922323.3 8486456.9 5384015.5 10342656.4 15253831.7 18894993.3 10613869.5 4213221.4 8881842.3 10927679.8 5272865 19001892.1 22206375.4 8441315.3 15006889.1 7050340.7 11024749.8 11764843.3 25886478.6 7640453.2 5325528.2 34658597.3 17475855.4 24193294.6 15130914.3 19335544.2 16362232.3 17855555.5 17771555.5 25773807.3 11237477.4 17795807.1 11568460.8 21880749.7 21632671.5 14371461.7 25276931.1 36642234.3 28084760.5 27495382.9 14358496.8 22234025 17634628.4 18274794.7 11051126.3 16326759.6 16449294.9 28305190.8 29473256.7 42840728.3 12693829.9 7057539.7 9933313.2 17018354.5 16291110.1 14843620.6 8250930.7 42087700 32409580.6 16269837.9 26852129.4 27134351.8 20921360 18351294.2 13275670.6 19577027.5 14790177.3 12325492.6 6373894.7 18027736.6 12562024.6 18799116.2 17224471.9 12486295.6 18985482.7 18278352.1 22139059.3 18262991.9 25410064.6 20045107.5 18188634.2 15030374.8 15968617.5 17737949.4 13076833.3 14668195.8 17079644.1 13796524.4 102.1277_47.2 C08306;C14691 Hexylamine;1-Hexanamine;Triethylamine;NN-Diethylethanamine M+H;M+H Multiple InChIKey=BMVXCPBXGZKUPN-UHFFFAOYSA-N;InChIKey=ZMANZCXQSJIPKH-UHFFFAOYSA-N 102.1277 47.2 3;3 102.3099_119.5 3974147.5 12789039.7 11197143.2 11985144.1 5851172.9 5026881.5 8901088.8 7170798.6 7190812.8 6388409.6 5939897.9 6009641.8 4334309.7 4994180.1 5092225.9 4728810.1 4425152 4132735.8 4758993.5 4118074.4 5132812.5 4183509.7 4458887.8 3308825.6 4616222.6 9112599 10484044.7 4900844.1 4289713.3 4720713.8 5571380.9 4617302.2 5319380.2 6877933.7 7309880.6 7977503.9 10105663.7 7905184.7 9249805.5 6558240.1 5273526.6 6826358.8 8138563 7246463.7 7808290.7 7177397.3 6019134.5 5041474.9 7641659.8 8874180.1 13146597.7 13824575.7 9895935.2 16188226.9 5613309.3 5644420.2 5675974.8 5851992.9 5348879.7 5746405.3 5882887.5 5706757.2 5739032.7 5138350.5 5498017.3 5626201.9 5163465.2 5338602.1 5150437.4 6011913.9 5754789.4 5477608.8 6487995.5 6159784 13081733.7 12315143.7 5041794 4971824.6 5724178.2 5531695.2 5353722.5 5510826.2 5363370.5 5956527.3 5682859.8 4989353.2 5879896 5332107.3 5611418.1 5218511 6001920.4 5626126.1 5408927.9 5463731.9 5352468.6 5252545.4 5791721.4 7457239.2 9079494.8 11706684 12716106.3 8190589.5 9438349.2 4178461.3 5209181 4429317.7 4317395.7 5646248.8 5163428.3 5251351.6 6258940.5 5135748.7 4732753.1 5275369.4 5058739.3 6447569.4 6004926.7 5323611 5377826.7 5533167.5 5892749.6 5126323.7 4952071.8 10568159.7 6461361.2 6621837.8 6324531.2 6009179.6 5584967.1 5781177.4 5691898.1 6287061.4 6063413.8 5590823.9 5134471.7 6402029.9 5162662.4 5078049.8 5237265.9 5899911.5 5740499 6104351 6207983.2 6121195.4 6130334.4 5177891.2 11262074.9 10320698.3 18126098.1 11200083.3 10374550.4 5764675.5 4965874 5236364.2 4752093.5 4569489.8 3806554.3 5197848.4 5189175.2 4952259.7 4208912.3 5119010.5 3742769.2 5247592.5 4550157.9 4834070.6 4580212.8 5584864.3 4334309 5019994.4 4876239 4571728.9 5368254.2 15415158.1 8015547 7857208.5 6400153.6 7674270.3 9574132.7 7783962.9 6619275.9 7495675.1 7812642.9 7837991.1 6632652.7 6830688.6 6249087.5 8343709.1 8531833.9 7920326.2 8980804 7842073.2 7797874.1 7294198.2 6167093 5590569.1 5152800.5 8873124.7 13516647.2 15560151.3 8695579.7 10026641.4 6200445.2 4527470.6 6445022.8 5529215.1 6647325.2 4739999.2 5068408.4 4815631.2 6461177 4893592.9 4602411.6 5155224.9 6167793.8 6091399.3 5185331.9 6838039.2 5819491.2 6730870.2 5656339.3 6400817.9 13429418.6 14528411.3 5823653.8 5954536.2 3290832.6 5744710.7 5943217.3 5920170.7 5987916.2 5945460.2 6239459.5 6743836.2 4912635.9 5398977.8 5375290 5643776.9 6052544.3 5468195.5 6913308.2 5717343.3 6461429.8 8676615.9 8142183.7 10092530.2 5593858.8 102.3099_119.5 - - - - - 102.3099 119.5 4 102.31_284.5 2026418.9 2446351.2 2705388.8 2521732.5 2198471.9 1626910.2 2051318.9 2449485.6 2134203.5 2461530.9 2213444.7 1932951.1 1701792.1 2095264.3 1250537.2 1958591.1 2128966.3 1499682.9 2291558.4 2029875.8 1809277.2 1664693.9 1852005.5 1873145.4 1721517.3 2777445.7 2847080 1744301.5 1675139.7 1895355.3 2104459.5 2182503.5 2084023.7 2287408.8 2485507.2 2614622.4 2333267.4 2317874.9 2851460.8 2229794.2 2610944.2 2900775.1 2334013.5 2913991 2102187.6 2565921.1 2382365 2313628.4 2797363.2 2421275 2073926.8 3096187.6 2795267.7 2144863.7 2447784 2042982.2 2632180 2720701.4 2053809.7 2344474.4 1895887.6 1961258.2 1943247.9 2737376.1 2462329.9 1758844 2180494.6 2156823.5 2374185.4 2238248.7 2555051.9 2523658 2433521.8 2703578.9 1530488.9 2337311.2 2231335.5 2306548.6 2393364.1 2641929.2 2748746.7 2254115.7 1512546.3 2109361.9 1645482.3 1725969.6 2449827.1 1737320.6 2250455.9 2279386 2220168.3 2291621.5 1958851.2 2096249.3 1942046.2 1827989.6 1755152.8 1693417.4 1822783.1 1464987.4 1672468.7 2004233.4 1795103.6 1723828.1 1594339.5 1835118.8 2136939.3 2200232.6 1541197 2097945.8 1947971 1841622.9 1674504.1 2209261.9 1864938.8 2351511.5 2121255.5 1771494 1881406.1 1835271.3 1852374.6 1978230 2242773.3 2493739.4 2593374.6 2257723.9 1973283.5 2676821.4 2273488.6 2681148.6 2512258.7 2892531.9 2369263.7 2857706.6 2456524.6 2494390.7 2594520.5 1636905.9 2511742.4 2446826.5 1787309.5 2217482.2 2567181 2712033.9 1362760.8 2343729 1926865.9 2410173.4 2216374.5 2044463 1697713.3 2267665.2 1268821 1624193.7 2548111.7 1675910 2172348 2432186.2 2267140.2 2399896.5 2646806 2271001 1887656.2 2524972.8 1491585.5 1961638.9 1864990.2 2194116.2 2362786.2 1770910.8 2315311.5 2455389.2 2594195.8 1898120.9 2443185.3 2845805.3 2173296.9 2713443.7 2191401.6 2744609.3 2463932.9 2770659.7 2534670 2404585.9 2700989.6 1722594 2537906.2 2364783.9 1964263 2022495.6 2433363.2 1979696.7 2136463.2 2485365.5 1347742.6 2569348.1 2289913.5 2319210.6 1957592.1 2368222.4 2395303.1 2427420.2 2300421.6 2150537.7 2321085.7 2190742.3 2102765.8 2269145.5 2421973.3 2482639.2 2662614.5 2050105.5 2153767.5 2294596.4 2281062.8 1886226.6 2851817.5 2605581.8 2042176.7 2270104.8 2123133.3 2520049 2273703.2 1934927 2367625.4 1324802.7 2305186.6 1779842.4 1649489.3 2044589.2 1292141.6 2387663.5 2516938.6 2073686.4 1209081.3 2710922.9 1623620.8 1749551.5 1567250.8 2002240.9 2953889.1 2473892.8 2276160.2 2399871.9 2421446.4 2112483.4 2077431.6 102.31_284.5 - - - - - 102.31 284.5 4 102.5091_288.7 5343591.3 2048899.1 2044549.7 1384298 4758957.5 8198364.8 12348856.6 13412669 11753979 12050981.8 11097210.5 12351427.7 11748756.2 11849283.2 11931091.8 12390940.5 12263939.4 11975366.2 8617545.6 8253542.4 12067072.3 9730585.4 11528735.1 11420594.5 11750410.8 4983311.9 3594472.4 3039688.9 11509410.5 12447246.2 13040129.5 12455095.2 12829558.8 13441193.2 11288388 12398897.1 11972097 13458130.6 11903138.3 10720287.5 10716349.7 10518248.5 11018798.8 11532960.8 11532121.2 10633723.4 11716354.2 8318825.2 1267596.1 5606359.3 2983330.3 2705751.5 0 0 5913205.8 3884780.6 7799516.1 12135892.2 11754215.7 11397029.6 10676187.9 9837650.8 10894762.4 12561083.2 12577288 6494214.4 12947446.1 11796760.8 10673956.3 13235791.5 9132626.4 8774014.6 12462366.7 11802501.5 2076913.7 1441408.7 5173737.2 4515642.5 8693938.5 9651814.6 10912069.1 12130190 11835597.3 9574910.6 10614570.4 11445212.5 12630176 12296845.8 12472219.7 12835352.8 11786311.7 12201091.4 11945566.6 12133641.1 12711877.8 8492866 11906030.1 2788798.4 2809501.4 2859500.5 3000083.8 2570851.7 2780148.6 3721473.9 4662990 7666106.4 7365128.2 10956626.1 11486647 12239073.6 12170186.1 12316373.7 8761500.7 12737155.2 9438966.9 9144240.4 12136211.2 12774428.9 12531116.7 12658867.6 12208154.2 13137431.3 12515771.4 2973762.6 3695729.5 13359047 4312766.9 12244667.1 12466461.5 12408883.4 12356787.1 12330837.3 12133285.6 12292107.5 12313616.8 11745558.1 12780947.4 13017372.8 11662276.9 12471151.3 11709845 13138622.7 11872729 11967447 11509086.2 7808183.8 6139393.7 4774021 1830361 2098123.2 1877823.6 991421.7 7413855.4 11146092.8 11926267.5 12882804.8 11023319.7 12241778 11629907.9 8224248.6 12531863.7 7947130.9 11523985.1 11577809.8 11609060.2 11513076.5 12399606.2 11834963.9 12558307.2 11961098.3 12287501.5 12171154.1 8293288.6 2462833.6 1333845.9 8289081.9 11264580.5 11621560.8 12418191.4 11240403.6 13380405.5 8582296.8 12242329.3 9208615.7 12601172.6 8852436.8 7667319 12353121.1 11803712.5 8453424.4 13204127.8 13128001.9 13447636.3 12893369.1 12367909.7 9055913.7 4710681 3643628.8 3069422.3 3007944.5 2860561.6 3028202.3 3505008.3 10567329.2 12550498.8 12499195.8 13562923.6 11811601.2 11226349 11628747 11390060.2 11608653.4 11104509.7 8577795 12372306.1 12487670.5 8468258.8 12137141.8 12024695.2 12768337.9 12279031.5 7832550.1 2825727.9 2609011.4 4864505.9 9596186.7 11365764 12471212.5 13409773.5 13024204.5 9233822.6 12471929.4 13117857.5 11658826.1 9383937.4 11815796.4 9616277.6 12108925.2 11822515.8 11768276.1 11653129.6 11563307.5 11796673.9 0 4220502.7 3377358 2244271.9 102.5091_288.7 - - - - - 102.5091 288.7 4 102.5164_289.6 1537518.9 1467167.8 1634394.3 1522242.2 1835407.3 1294234.4 961346.9 1604899.2 1643481 1333149.3 1623621 1637565.8 1460186.7 1686080.6 1245186.6 1890622.2 1374436.7 1697459.3 1514045.7 1079542.6 1557697.6 1679478.3 1430223.1 1438753.7 1331529.8 2824641 2493718.5 1171702.6 1333171.9 1473971.8 1255868.4 1389867.2 1930174 997754.9 877084.4 1451829.5 1779853.2 1638252.9 1719313.9 1411370.7 1379344.3 1405083.3 1435634.9 1402684.5 1167021.2 1202370.4 1240966.7 2263329.8 1755244 1791502.1 1131767.4 2466430.6 1772897.7 1104256.1 1603543.7 1566521.8 1945861.4 1579783 1294424.2 1675333 1809498.4 1388874.7 1820962.6 1586501.1 1303985 832777.7 1554346.4 1596572.3 1475606.2 1721649.3 1451927.3 1548289.8 1863128.4 1494222.9 2066219.9 1162998.1 1776791.5 891104.2 1438914.4 1636142.5 1484097.5 883697.2 1565935.1 1330542.4 1892707.2 1345067.8 1515618.2 1612195.1 1108825.3 1602955.7 1536238.9 1706736.8 1789417.2 1049896 962542.5 1479441.7 2006508.1 1899005.7 664474.7 1722783.7 1025489.4 1702217.4 1894304 2013361.8 1261573.7 1815289.8 1070394.8 1227513.9 1876920 1390432.4 913793.9 1581977.6 1945050.6 1223530.8 1750583.1 1741654.6 1031976.6 765728.8 1049237.1 800069.4 1456761.3 1964666.3 1806347.4 1702892.2 1936630.3 1099210 1114118.7 1404084.9 1292826.1 1440806.4 1089626.3 996595.4 1713011.1 1795150.6 1656625.7 1633260.1 1521060.4 1122324.3 1597580.4 2021441.8 1996616.7 1282918.1 1645576.1 811480.1 1675365.5 1711090.2 1482341.9 1648135 2011658.5 1544606.3 797321.2 1914217.7 1441797.3 661564.7 1594452.1 1823592.8 2147048.5 1014136.6 2220304.7 2325471.8 1480105.3 1587080.4 1467295.9 1257956.3 1111301.6 1276410.4 2093712.8 1271926.7 1631244.3 1964784.6 918238.6 1655829.5 1461387.4 1777701.8 1032610.2 931807.8 1292164.1 1863406.5 1253763 1029167.4 1560069.5 1772614.7 1685393.3 1460828.4 1808886.4 1338484.8 1627827.9 1371565.8 1410167.6 1590515.3 1409664.4 1789021.9 1466003 1562744.9 1666555.4 1935746.2 1151653.5 1634369 917382 1524115.6 1167479.3 931261.8 1245427.9 1602497.6 1053855.3 1859162.4 1171524.8 1679402.3 1345536.5 1358562.2 1413270.5 1306196.1 2051539.5 1896888.8 1521830 1465913.8 1304669.5 2009721.4 1872834.9 2118767.8 1390847 1117023.3 835983.7 1335021.7 333108.2 972180.3 1256740.5 1579469.5 1752594.7 1633800.5 1748717.6 1553861.5 1713833.6 1497312.7 2441872.3 1589269.4 1541616.7 1807673.4 1373700.8 1435602.1 1495942.3 1472788.3 1564713.5 1775984.7 1379635.5 1293706.8 1747398.8 102.5164_289.6 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+H+NH4;M+H+NH4;M+H+NH4 Multiple InChIKey=OSJPPGNTCRNQQC-RUOZJJLTNA-N;InChIKey=OSJPPGNTCRNQQC-UHFFFAOYSA-N;InChIKey=GXIURPTVHJPJLF-UWTATZPHSA-N 102.5164 289.6 4;4;4 102.5165_118.6 7001820.3 10109601.7 9268690.4 8517179.1 5621194 4971668.7 5076329.5 4962212.6 4786713.5 4632096 4748389.1 5052495.9 4978109.6 3948441.9 4533804.5 4079067.9 4130362.6 4114061.3 4477062.1 4439469.4 4624715.3 4213843.2 4073689.8 4080250.6 4086389.9 8278263.6 8077009.9 3981139.9 3217098.8 2455619.6 3931801.5 3574403.3 3528714.1 3806486.2 2875351.5 4237213.4 4045597.4 3904370 4089621.3 3232882.1 3442036.2 3253503 3541432.9 3534336.2 4344310.2 4697642.8 5153036.9 4172841.2 6166707.7 6749785.8 9008252 9629853.4 11508937.9 10247869.5 3896489.7 4575703.1 4299199.6 4383630.1 3900052.2 4380909.6 4297309.6 3444541.8 4384347 4012003.6 3355157.6 4872620.1 3520542.1 4190731 4282282.4 4379161.8 3778711.9 4319153.2 4298737.9 3937580.1 7968367.4 7995643.6 4159670.4 3785017.7 4516873.9 4166096 3981130.7 2435413 3966542.9 4188558.9 4444637.5 4280188.2 3549119.1 3993286.2 3727990.4 4116324.2 3659835.4 3630632.5 4195202.5 4339760.7 4555577.9 3967115.6 3726705 6687515.1 5838167.8 5609319.1 10695800.7 6666181.9 6007199.6 4117873.6 4353036.1 4292410.6 4275761.2 4244224.7 4500911.2 4750599.5 4728614.1 4612014.1 4763566.9 4466530.1 5163041 4608021.1 5058165.7 4815532.9 4379459.8 4302087.1 4010608.2 4187283.4 3885915.1 8533133.3 4681080.4 4324634.4 4280431.8 4111465.5 3900400.5 4313077 4173261.4 4088091.4 4136903.2 3806267.8 3665606.9 3420241.7 3429458.1 3523376.2 3886156.3 4160858.5 5542215.1 4646279.4 4346461.3 4498800.4 4933571.6 4117169.2 9746623.8 9225398.2 10469039.2 8706873.7 9879179.8 5065147.7 3755256.6 4219858.8 3848767.6 3851263.3 4401310.3 4781615.6 3699463 3938195 4307172.9 4053553.6 4099040.6 4614426.6 3885795.8 4017633.8 4813131.7 4592536.5 4058282.4 4670964 4889786.1 4810886.5 4415951.4 12721740.5 5937171.6 4799291 4670220.7 4502769.7 4275422.2 3972149.3 4242790.7 4597672.2 4820227.4 5726995.1 4442659.6 4759813.1 4257568.8 4320323.6 4262782.7 4506018.5 4791619.7 5031690.5 4855307.7 4654730.7 4504071.5 4400547.7 8300251.9 3708809.8 7374018.4 7366244.6 10167939.9 9721483.2 5453819.4 4406153.8 5264047.2 5996135.4 4802598.6 4193635.5 4409597.7 4337651.2 4612678.5 3968312.2 4260622.9 4679197.2 4559202.9 5067348.1 5942995.4 5523242.1 4925515.2 6191480.6 6136004.6 5108598.6 9996575 8625629.2 5608922.7 4480050.3 3246644.3 3939698.4 4288417.7 3941017.3 3119366.6 3839958.5 4098274 3672380.2 4524502.3 3596770.5 4146983.3 2390197 3831717.1 3496999.5 4039370.7 3262529.5 3750880.4 3634485 5260469.3 5554595.2 2281710.1 102.5165_118.6 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+H+NH4;M+H+NH4;M+H+NH4 Multiple InChIKey=OSJPPGNTCRNQQC-RUOZJJLTNA-N;InChIKey=OSJPPGNTCRNQQC-UHFFFAOYSA-N;InChIKey=GXIURPTVHJPJLF-UWTATZPHSA-N 102.5165 118.6 4;4;4 102.529_126.3 6038222.8 5296971 4601204.3 3880094.9 3557491.2 4801748.1 1957328.4 4077808.2 1526880.7 1980584.1 4775554.4 2626417.6 5109502.5 5085704.5 4330993.5 5487716.9 6792353.6 2742092.3 5008203.5 2115737.8 1902340.8 5261760.1 4980196.1 6016240.3 5026325.4 7097317.7 5131967 4992408.7 5521158.6 2832329.3 3414805.1 3267800.3 3962481.2 2718394.5 244425.2 1942663.1 3672225.5 2371769.6 4530052.9 4538789.6 3961347.7 3734028.7 4870513.9 2149844.7 5283047.2 2681891.8 4265546 2499398.5 6196182.2 8140301.6 10618502.8 9498783.7 11424284.3 4926070.7 4479019.1 3450555.2 3988079.1 4512939.1 3997235.3 3593846.4 3556099.2 5152491.2 4570033.4 4243461.2 5085850.2 5591103.6 4640274.8 2393591 3964747.5 5452081.5 4072743.8 4449407.4 2809315.7 3016199.9 6585603.9 6468318.1 2583503.4 2442032.8 3755938.6 2286277.3 3428134.7 3548608.6 1922687.4 2519398.9 2614976.7 3109253.6 2646192 5022472 2018851.9 3116537.4 2656611.7 3290005.3 4088239.8 4931369 2950615.9 4129828.2 3865129.1 7875254.6 6219842.2 7379833.2 4690339.5 8957038.6 6572135.6 2593863.2 3659120.9 5374052.7 2543357 3467304.8 4180120.5 5065085.4 4593904.7 762748 3490078.4 2198574.9 2036733.6 4742930 2703348 4555142.7 4104393.2 1453904.4 2335254.7 3551621.2 2504055 3429312.3 5689766.8 4219728 4631084.8 2455911.1 4553908.5 5177610.2 2881600.1 4192516.4 5796801.4 2437452.4 4894117.4 4218537.6 5292643 3391785 5711734.3 2899557 2273884.1 5133383.3 2810797.7 2464328.3 1417619.1 3782892.7 6743572.8 7585031.7 8917642.6 7895176.5 5758164.1 2828612.3 5568388.3 4629080.9 1412352.7 2644730.5 2664432.6 4567109.7 3857964.3 3924622.8 5035744.2 4244810.2 6484399 5063693.4 2567958.3 4440214.8 3978258.3 2598327.5 2373165.1 2208463.6 6053421.9 4239413.1 4353937.7 7682309.4 1881483 3114544.5 6208748.7 5995123.5 4192567.5 4730178.7 4413011.3 3719515.1 3044065 2298740.2 1690243.2 3095227 1173848.3 3192846.1 3126418.3 4814417.8 3225694.2 3200923.1 3766568.8 4294849 4308970.3 3899608.9 9102020.3 4981007.5 9793494 11531812.8 8237772.5 6371171.9 3598059 2119242.6 2630468.3 4283252.5 1919213.2 4468685.2 526619.5 3424172.7 5520995.4 4635608.6 3627668.6 3644303.9 5626510.8 6045537.8 2830876.6 3035654 4706126.9 4099071 4254900.9 3231844.6 7576263 4618031.7 4787946.4 4149830.7 3658153 3841462.5 3191025.8 4497337.4 3600865.3 3786841.7 4949496.5 4364643.7 1049330.1 6260382.5 2724310.3 5884258.2 4155083.6 3407754.1 3877443.7 2836967.9 3971165.3 5508481 3214166.3 4046484.9 2411576.1 102.529_126.3 C01127;C01163;C01278;C02167;C02514;C03666;C04480;C04484;C04553;C05375;C05946;C07600;C20485 4-Hydroxy-2-oxoglutarate;4-Hydroxy-2-oxoglutaric acid;3-Carboxy-ciscis-muconate;beta-Carboxy-ciscis-muconate;ciscis-Butadiene-124-tricarboxylate;2-Carboxy-25-dihydro-5-oxofuran-2-acetate;5-Carboxy-25-dihydro-2-oxofuran-5-acetate;4-Carboxymuconolactone;gamma-Carboxymuconolactone;Maleylpyruvate;Maleylpyruvic acid;3-Maleylpyruvate;3-Fumarylpyruvate;2-Carboxy-ciscis-muconate;3-Carboxy-2-hydroxymuconate semialdehyde;4-Carboxy-2-hydroxymuconate semialdehyde;4-Carboxy-2-hydroxy-ciscis-muconate 6-semialdehyde;3-Carboxy-25-dihydro-5-oxofuran-2-acetate;4-Carboxy-25-dihydro-2-oxofuran-5-acetate;2-Hydroxy-2-hydropyrone-46-dicarboxylate;(4R)-4-Hydroxy-2-oxoglutarate;(R)-2-Hydroxy-4-oxopentanedioate;D-4-Hydroxy-2-oxoglutarate;Allicin;2-Propene-1-sulfinothioic acid S-2-propenyl ester;(4S)-4-Hydroxy-2-oxoglutarate;(S)-2-Hydroxy-4-oxopentanedioate;L-4-Hydroxy-2-oxoglutarate M+ACN+2H;M+H+NH4;M+H+NH4;M+H+NH4;M+H+NH4;M+H+NH4;M+H+NH4;M+H+NH4;M+H+NH4;M+H+NH4;M+ACN+2H;M+ACN+2H;M+ACN+2H Multiple InChIKey=WXSKVKPSMAHCSG-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=WXSKVKPSMAHCSG-RUOZJJLTNA-N;InChIKey=JDLKFOPOAOFWQN-UHFFFAOYNA-N;NA 102.529 126.3 4;4;4;4;4;4;4;4;4;4;4;4;4 102.529_285.3 1274251.1 2312571 1542931 1732787.5 975501.9 1234160.4 1154272.2 1404154.8 1429269.5 1241849.5 1286829.8 1018954.1 1598630.9 1189458.7 1448827.6 1125533.7 1626063 1003029.9 1423408.5 1709240 1723012.6 1921575.7 1004641.6 835093.2 1742690 1063509.8 1475926.4 1249414.1 1149640.3 1409308.4 1367769.3 890684.4 2252856.4 2250468.9 1086438 1011383.8 1111847 1441746.9 1888159.2 1364650.5 1833465.9 2027244 1303711.4 1507909.1 735936.2 1297894.2 862720 2181684.7 2337523.4 2102813.8 1900952.6 2248546.8 1820225.4 2097005.9 1620679.9 1629964.3 1315291.6 1290536.3 1227504.3 2288657.8 1083770.1 946741.7 1466808.4 1469726.4 1104971.2 1305356 1375040 1758542.4 1561504.5 1211039 1518440.2 2086252.1 1175291.3 920334.7 1647387.4 1377036.6 2019703.2 1044641.9 1615356.8 1504961.2 1660014.3 1301791.3 892584.1 2096334.6 2063280.1 1612981.4 938257.6 774275.5 1234515.3 1752031.9 1383063.9 2387002.9 1228664.9 1773552.4 1668863.2 746431.6 1516734.8 1440858.7 647266.4 1620714.4 1485209 1937643.9 420582.8 1906691.2 765369.4 2007458.4 1277596.4 1003709.5 961475.6 1184125.4 1489965.8 1875735.7 2207128.8 1164475.8 714526.7 1709026.2 1401875.5 2395392.6 1335915.6 1080457.9 1309216.9 1216121 1279185 1473918.8 1952479.8 1630711.5 1839427.4 2113540.7 1536817.2 1392421.7 2050633.5 1328221.2 1302572.7 1119704.2 1929232.6 1598648.4 1380096.2 913707 1468590.7 1294842.7 1592967.6 905560.1 1028353.5 1054682.2 1487203.7 1531713.5 1525886.1 1836449.4 1594787.8 1137298.1 1103940.2 1350978.6 1377527.4 1387574.2 1591385.6 1147095 1379180.7 873986 800967.7 1660320.9 1651975.4 1861245.3 1307152.6 1706588.1 1710325.9 1763335.5 2320418.6 2042668.9 1574296.7 916572.9 1238843.5 728208.3 1516794.8 1413051 1700018.5 2255013.3 1807689.1 978049.2 1192009.3 1365785.4 1779383.2 1877035.3 2172119 1090452.7 978325.1 1490081.2 1349294.4 1411320.7 901143.6 1604882.4 2137268.5 2016857.1 1598970.7 1888428.9 1874107.4 1907889.5 791891.9 1889385.3 1275417.5 2372266.4 1487883.4 1367741.9 1416513.8 1091525.5 1554049.8 2007124.3 1363495.3 1411560.1 1352833.6 1288811.3 1525648.2 1955279.2 1723561 1335677 1648478.9 739128.4 1944609.3 1680270.3 1985522.9 1956492.3 2067437.1 747104.2 1170799.8 1612028.4 1731857.1 1088574.2 1051699 1562146.1 1096341 1735433.9 1797198.1 697565.5 2011339.4 1487122.2 1036703.2 2085361.6 1405611.2 881259 1225373.8 1087076.2 795102.3 1828685.2 1629700.5 997992.6 983102.8 1826317.6 1444530.8 102.529_285.3 C01127;C01163;C01278;C02167;C02514;C03666;C04480;C04484;C04553;C05375;C05946;C07600;C20485 4-Hydroxy-2-oxoglutarate;4-Hydroxy-2-oxoglutaric acid;3-Carboxy-ciscis-muconate;beta-Carboxy-ciscis-muconate;ciscis-Butadiene-124-tricarboxylate;2-Carboxy-25-dihydro-5-oxofuran-2-acetate;5-Carboxy-25-dihydro-2-oxofuran-5-acetate;4-Carboxymuconolactone;gamma-Carboxymuconolactone;Maleylpyruvate;Maleylpyruvic acid;3-Maleylpyruvate;3-Fumarylpyruvate;2-Carboxy-ciscis-muconate;3-Carboxy-2-hydroxymuconate semialdehyde;4-Carboxy-2-hydroxymuconate semialdehyde;4-Carboxy-2-hydroxy-ciscis-muconate 6-semialdehyde;3-Carboxy-25-dihydro-5-oxofuran-2-acetate;4-Carboxy-25-dihydro-2-oxofuran-5-acetate;2-Hydroxy-2-hydropyrone-46-dicarboxylate;(4R)-4-Hydroxy-2-oxoglutarate;(R)-2-Hydroxy-4-oxopentanedioate;D-4-Hydroxy-2-oxoglutarate;Allicin;2-Propene-1-sulfinothioic acid S-2-propenyl ester;(4S)-4-Hydroxy-2-oxoglutarate;(S)-2-Hydroxy-4-oxopentanedioate;L-4-Hydroxy-2-oxoglutarate M+ACN+2H;M+H+NH4;M+H+NH4;M+H+NH4;M+H+NH4;M+H+NH4;M+H+NH4;M+H+NH4;M+H+NH4;M+H+NH4;M+ACN+2H;M+ACN+2H;M+ACN+2H Multiple InChIKey=WXSKVKPSMAHCSG-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=WXSKVKPSMAHCSG-RUOZJJLTNA-N;InChIKey=JDLKFOPOAOFWQN-UHFFFAOYNA-N;NA 102.529 285.3 4;4;4;4;4;4;4;4;4;4;4;4;4 102.5323_208.1 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 8228042.9 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 10185129.1 0 0 0 0 14525363.9 0 0 0 0 0 14525424.4 20503131.6 0 0 28866312.3 0 0 13809828.7 0 16590523.7 16797832.4 27064462.5 0 0 15280510.5 0 18915053 13287084.9 0 0 0 0 0 0 0 17871643 0 0 0 16338218.8 0 0 0 11351171.6 0 0 39680538.2 30239940.1 20970943.8 14542269.1 12023822.4 0 25807096.7 29386612.5 0 0 17917504.9 0 0 0 0 0 0 0 0 0 20629093.6 34741681.5 0 0 0 0 10303346.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5978956.4 0 0 0 0 0 0 0 0 0 0 0 13807179.5 0 0 0 34378373.1 31237558 0 16306224.6 20391980.1 0 0 23446593.7 12502888.2 28231599.6 0 19520479.3 0 20817758.3 0 29015758.7 38468968.2 0 31536245.2 26306755.7 0 35156057.6 0 0 0 0 0 0 0 0 0 0 0 0 18408632 37828107.2 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 6903901.6 26376893.1 17507513.1 12405408.1 15550073.1 0 19273188.7 22544308.5 0 0 0 28151029.5 102.5323_208.1 - - - - - 102.5323 208.1 4 102.5324_110.5 175212885.3 363105348.4 425026510.4 105792389.4 226240908.4 225580773.4 234346203.2 248133689.9 224879458.7 227532359.5 200832928.5 219783702.3 229771705.3 211949658 235783377.2 221695136.6 220120213.3 205466038.5 242841041.2 231827108.4 236212912.3 210400615.4 207341444.9 216620553.3 195580411.7 388802415.8 402006433 227329662 220229066.5 205114180 255788520.8 218578068.2 242862461.7 232101185.2 220848717 235829217.6 231726003 216166785.5 225933972.1 172618581.6 195122362.1 192401794 198444334.7 207707132.1 218553874.4 209458852.3 241071405.3 216619683.6 336603012.5 351713737.8 454209214.4 534650703 161239003.8 157620870.7 231626365.6 225371787.4 236251896.5 242469716.4 225171193.5 245251413.3 231500166.2 218578611.9 223143242.9 218277645.4 226147426 231545516.8 228994525.9 215962286.9 229786128.4 229068298.6 226324452.3 217170290.9 213690910.8 221468541.8 268291791.3 370325884.3 198993796 212284992.2 217465757.7 201449240.3 203753576.4 205315244.2 202389912.1 213660459.6 214130581.1 213720332.6 220985652.1 220012413.2 210531498.3 204761398.4 199319396.3 213017198 226902920.5 199984661.3 211704242.1 213656844.3 214109887.7 365105380 378001049.8 445358546.1 300968719.5 387542129.8 384090252.3 176196533.6 185508217.1 200083701.7 203242631.6 208984988.3 191240204 205854504.5 197037978.5 215616986.3 206209583 199404297.1 208066569.5 221289009.8 216944803.7 210108779.6 201415696.4 203333995.4 213125243.9 215904819.4 220996420.9 377617513.1 203176255.5 204005604.3 217059985.8 215720907.3 214558528.6 218714760.5 223698661.7 204867471 215368717.1 204909826 214260663.7 217587793.1 228500863.3 241604121.8 218731844 219067913.2 228472572.3 219522122.3 231649119.8 235221074.1 227918141.4 210507171.7 407178225.2 432881519 464718060.8 367654487.4 468855284.5 264726005.3 219970095.6 231933378.5 207423708.1 211121257.4 207307347 226115603.7 200213859.8 198112541.9 199809544.4 213814814 219039953.6 220772703.9 205190472.9 211741854 218829147.1 220325151.1 222355058.5 221576754.5 209190892.2 226893161.1 226517074.7 496838393.1 270924676 212968634.2 225577129.5 211708542 216566197.1 228634220.8 207203143.3 223128951.1 215975304.4 221131698.4 223791342.1 237732974.5 218881746.2 217954222.7 212587753 186052674.2 228407338.1 220868173.5 235027988.7 233834046.7 208583245.1 213214191.3 359098414.2 278140250.4 437698071.4 430936146.9 432435251.2 429973864.9 211929756 203010561.8 228143000.9 235541222.2 221882715.2 201054120.8 192153419.7 190203677.8 208273071.8 205529733.7 183350185 204705644.6 209815319.7 204093743.7 221120862.8 217333138.7 215394899.4 226434096 221099823.5 230512186 463383217.1 358440890.6 201359042.2 211385380.2 206241302.4 224013766.1 217976319.4 214256677 222358231 218225033.3 236389321.7 216405393.5 247026960 219039858.8 217604195.7 212194324.8 204642358.7 222334593.7 221945233.9 211152403.3 216189791.3 283016672.9 287227356.6 317851446.1 211956287.6 102.5324_110.5 - - - - - 102.5324 110.5 4 102.5355_109.6 1067238751 2176765091 2923851060 1756865218 1571772089 1404615320 1502652083 1580205623 1485888211 1424483378 1502493558 1464937216 1395759992 1351350467 1536573958 1440239349 1338118371 1423802881 1427501313 1460496458 1471681632 1229715410 1362221323 1418026957 1387020599 2442662981 2342979990 1386808643 1378360753 1321263581 1504007732 1376791193 1514649860 1536460298 1352477741 1515533988 1444882232 1448128113 1472384070 1078679360 1214548430 1129962303 1181912957 1242334065 1417546783 1356716633 1510250948 1394687491 2113683901 2170286262 2952709856 3105974303 1057700475 2081453800 1489598026 1342184602 1509631127 1550696592 1413652194 1424822299 1456587096 1375785848 1318866822 1543006729 1387921387 1496625442 1513602039 1354660869 1389642357 1414552133 1512054269 1373590266 1396061941 1381374703 2357783429 2343013544 1269856338 1313959158 1334554000 1330664312 1241365059 1338765095 1219900087 1344714789 1380791796 1319680129 1385967260 1403185472 1387709883 1343585664 1296934293 1388920397 1372494629 1254284314 1355592478 1391443708 1350587370 2447701007 2488048783 2463217422 1728238638 2122840471 2603556517 1278461085 1265007098 1353667186 1329247094 1386073877 1301818300 1290115004 1271869818 1333572031 1372348337 1297350927 1319472960 1438931386 1383603523 1323537123 1233744017 1299796626 1287259271 1324931420 1306688141 2323812055 1372044780 1413815040 1417445660 1445146822 1434716600 1415470353 1328442076 1331397171 1471348261 1398462433 1505106131 1446013968 1320889707 1606209586 1448891539 1522808437 1423029872 1506191774 1506400760 1528804333 1435212169 1349520781 2109715156 2877011182 3116194303 2433478434 3128484274 1644232083 1347214284 1289844370 1301643731 1340872061 1444649636 1525588899 1402522886 1395968828 1415237051 1485975292 1378658182 1470818356 1216111163 1421878970 1465994268 1402446458 1540172892 1501955597 1302420219 1275740815 1528615263 3041634556 1735570529 1519709548 1488512443 1426153071 1460744964 827116892.2 1391278201 1511155939 1457131730 1443791754 1527934851 1394326944 1480498327 1470527556 1417479668 1303317272 1368970848 1428040807 1532468268 1463824596 1442140443 1283133350 1993631884 1907899988 2223675053 1832321371 2647217494 2614647359 1447033090 1373084718 1522622863 1512322626 1471535343 1343400009 1254879461 1288204574 1295139351 1290254648 1327656527 1312193827 1354159345 1324267038 1370882055 1423359186 1381814729 1408827441 1401115610 1507297369 2981113326 3070177812 1420271433 1452565308 1347416758 1429439146 1486274858 1406264318 1448904128 1386998756 1463163143 1449416943 1124973637 1499344477 1447828015 1484103175 1448255692 1429885977 1375809575 1371873433 1437648656 1768512813 1788556865 2019641435 1403749615 102.5355_109.6 C00331;C09060;C09305;C09315;C10127;C20414 Indolepyruvate;Indolepyruvic acid;(Indol-3-yl)pyruvate;Indole-3-pyruvate;3-(Indol-3-yl)pyruvate;Angelicin;Isopsoralen;Psoralen;Ficusin;Umbelliferone;7-Hydroxycoumarin;Anibine;4-Hydroxycoumarin M+2H;M+H+NH4;M+H+NH4;M+ACN+2H;M+2H;M+ACN+2H Multiple InChIKey=RSTKLPZEZYGQPY-UHFFFAOYSA-N;InChIKey=XDROKJSWHURZGO-UHFFFAOYSA-N;InChIKey=ZCCUUQDIBDJBTK-UHFFFAOYSA-N;InChIKey=ORHBXUUXSCNDEV-UHFFFAOYSA-N;NA;NA 102.5355 109.6 4;4;4;4;4;4 102.5419_286.6 999287.8 1993856.3 1899168.8 1927769.6 2025280.8 1985482.7 1408418 1591471.6 1070831.5 901994.6 1283656.4 1031151.8 1449925.1 1766455.2 825693.9 1449849.4 1645294.7 1832729.6 1274703.5 815278.6 1596910.5 1263504.5 1180105.6 929331.5 1511845.6 1113503.9 1170459.7 1715339.2 1436615.4 1739310.1 1195249.7 1088308.3 973143.5 1624129 1609446 1491181.2 1090606.2 1117134.8 2187091.6 1090123.9 1895277.8 1989867.1 1654591 2114285.7 1236028 1472086.3 1893138.5 1801479.1 1483571.5 1204936.6 1890079.2 1075588.2 1763237.3 1992481.3 1029463 517415.6 997845.2 756921 1200956 1474393.6 1300470.7 1460828.8 1688510.6 1148306.4 1557666.3 1687868.6 1249805.6 1947806 1971854.4 878258.6 1728282.1 1197952.3 1711485.2 1430855.6 1618517 1959089.2 2128243.9 1846118.4 1212925.8 959372.6 1940976 1650528.5 1551895.5 1514880.7 1964791.2 1425176.3 1797132.5 1681490 1806046 1021924.6 1711717.5 2053060 1536466.1 1983012.3 1134940.5 1308569.1 1391089.1 1280185.5 1175028.1 1139255.4 2105996.8 1895475.2 1307196.9 1726114.2 1479863.3 1087439.3 1792031.8 1079208.6 1438620.8 1739704.2 867151.3 1244420.7 1667271.8 1932673.5 1140234.3 922662.8 1413415.6 1289341.9 1452142.7 1804902.9 1693316.5 1555037.4 1898349.3 1620299.6 1324602.7 1483863.5 996715 1582080.3 2045059.2 1808075.4 1470871.4 830970.9 888221 1006855.7 1649608.3 1511140.5 1071451.3 1332862.2 1387818.6 1077226.1 1503307.6 1377776.2 1413057.9 706843.6 1218535.9 1062605 1828570.3 2188476 2002511.5 1326820.9 1708752.6 724851.3 541909.2 1787496.7 1186099.1 1703194.6 1423436.4 1909875.5 2053279.9 1016305.8 1794531.8 1300981.9 1981665.1 1025847.3 1753757.8 739251.4 1983383.6 1757425.6 2145271.3 1495166.4 1318692.3 745673.8 1464883.9 1158127.1 1592215.2 1904821.3 1790298.3 1190080.6 1814916.8 1373341.3 1763284.3 1799067.2 1334296.2 1214875.7 1175284.2 1436762.1 1697684.1 1565820 1688491.2 1901568.3 1796002.3 966834.6 1555187.1 1735280 1948589 1598258.9 1219707.5 1287965.9 1802706.8 1144317.1 1750945.6 2147818.1 1877120.6 1157835.9 1732709.1 1922179.8 2050945.5 1825339.8 1082372.5 1385479.2 1769153.3 1764393.3 1921270.7 1923925.6 874170.5 1087932.7 1698122.4 1760239.1 1689291.1 1787611.1 1805999.2 1515217.7 1502197.3 1761705.8 1591778.3 1304226.3 1071457.9 1376509.1 1696114.7 1128716.2 1132889.5 1562142.3 1031130 603171.3 1541101.2 1172368.5 1557997 1249018.3 1324730.9 1105338 1613088.8 621938.6 1826991.3 1026058.6 1577219.4 1885128.3 1593029.3 102.5419_286.6 - - - - - 102.5419 286.6 4 102.542_124.8 1292054.1 3938557 7574180.2 5172641.2 3524201.6 2785018.5 3217574.2 3800567.1 3766491 3872282.9 1960670.6 4603694.5 4914166.4 2541532.3 62535.8 5407126.6 2681778 5867738.1 5321487 3211687.4 5689654.3 4894208.2 4792967.5 4316561.4 5653480.8 7759114.9 9945678 2552249.1 3917819.9 4779270.3 6517617 6205639.8 4554341.9 3866041.2 4602172.7 6537440.1 3488979.8 2709481.8 3662968.5 3282083.2 2501708.1 3400822.5 3382804.4 5474864.6 2469266.9 532955.3 1503386 2609161.6 3030048.3 3117063.6 7616960.5 8958639.4 5705092 9480679.3 4305918 4858097.6 4155844.7 4304240.8 4408676.8 4927971.2 3476044.3 3930979.7 3426058.9 3502669.1 4484875.1 5375430.9 4591802.7 3704042 2584999.6 2939985.3 2483063.3 2758764.6 3466273.4 3814632 11623359.7 10010622 2468043.9 3317439.9 3997071.9 1910034.2 1892037.1 2660352.1 4718939 3210618.8 3860769 2161662.1 3818401.4 3748488.4 1874320.1 3589658.1 4710627.3 3836719.1 2385610.9 3908260 3967414.1 4008069.3 2704531.1 4064666.9 3951166 5205553.7 2547139.3 6464159.4 8120839.1 4843447.1 4912169.9 4844260 3770020.1 2198823 2849157.8 3730066.3 4943572.5 2486286 3275215.6 2713677.5 2256758.6 3028302.8 2084768.1 3691929.6 3771947.2 2397189.3 3090048.7 4403784.9 3751307.3 5802644.9 2163955.3 1626397.9 3853218.3 4284655.2 1958367.8 4259819.8 4326329.4 2980661.6 4473287.2 5241849 3766863.2 4050456.9 2732849.2 3243496.8 3638466.8 3872804.2 4991718 2554444.6 2751122.5 5604368.9 5536708.4 3146729.8 10545411.8 11849204 3875776.4 4994355.1 4000378.8 2843402.8 4275960 7359093.9 3246158.1 3548096.5 6918497.5 4934561.1 4506323.3 4458909.6 3504428.5 1277531.5 3782234.9 2878658.3 2999542.7 3760467.3 2572073.1 5670283.2 6062494.7 3783030 3053678.2 0 5331267.8 7326290.4 3960144.8 955932.9 1211348.1 2967101.1 4784336.5 5137558.8 2800030.2 3662302.8 4574779.2 3964451 4213470.6 5118935.8 5715747.7 3057250.5 5126588.5 5381274.7 3137884.5 2720428 4933776 6139000.6 4062596.2 1063607.8 8509128.3 2472734.1 7339401.4 8119048.7 1608647.1 4107181.9 2596548.8 2388983.5 4543281.3 4831319.2 5571088 2025484.3 3378937.1 4203813.6 2600056.6 4648728.9 4277450.3 3323835.6 3496517.5 3884031.5 6062789.5 4979848.6 4398322.5 6009727.8 4537229.7 3067248 9237262.1 7938307.8 2370978.7 6800901.4 2228809.9 1220615 3430519.7 3587503.4 4755061.1 3511259.2 2132478 2919608.1 5996790.5 2717814 3439753.8 2916081.2 2742663.6 1311797.8 2851249.1 3723954.4 2884100 2432157.9 6387376.2 8938087.3 4950983.6 102.542_124.8 - - - - - 102.542 124.8 4 102.5544_287.1 1368543.2 2440330.5 2426061.4 2419023.7 1359749.8 1645272.8 1253820.8 1163039.7 1293325.9 1008899.6 1309059.4 1539693.2 1092792.3 1028911.8 918808.8 1194670.7 1296965.4 1016283.7 1550498.7 1502030.5 1942949.8 1466765.9 846864.5 1476300 1573546.9 2154441.7 2164923.8 937016.1 1766011.2 1493118.5 1353846.9 1944335.2 1517961.6 1612219.3 1218810 1280911.6 1201165.6 1219589.7 1659602 1669296.2 1329721.8 1410839 1821105.4 1339957.6 1755099.4 1510377.1 1718710.6 1285924.4 1913579.5 1290491.2 1935628.6 2104139.9 2063983.2 1453588 1718848.4 1218650.2 1719567.4 1855744.2 1047035.1 1866650.5 1321016.6 1944519.8 1573859.3 1256903.6 1454381.5 1812803.6 822801.4 2033833.1 1493957.8 1118336.8 1901712.4 803031.2 1076383.9 1341527 2007709.4 1520646 1666715.5 1556507.9 1071665.7 1563677.6 1437430.2 1258996.2 994921.2 1377136.4 1275422.1 519129.8 1499101.9 1502449.5 1658685.6 1100437.4 1077993.8 1851606.7 1889582.5 1158043.4 855639.3 1721260 1130338.8 1915282.8 1686745.2 1898050.1 1418645.7 1075459.8 1417652.2 1678806.2 1232810.8 1699002.4 1770883.4 1936008.8 1871869.2 1870391.3 2039476.7 1973468.4 1479151 1077845 1716308.4 1505676.4 1507789.3 1835046.7 1768809.4 1721845.4 1364961.3 897268.1 1316833.6 1758560.5 1697317.4 1552738.5 1148568.1 1644595.8 1702906.9 1675917.5 2143122.2 1685048.9 1884891.4 574584.1 971687 1493781.7 1795755.2 1638631.1 958172.7 1830132.1 1188444 1814388.8 946617.7 2169105.6 2109848 1940660 968454.2 2008956.9 1672872.6 1845201.4 1393122.4 2068425.5 1927599 2190633.9 720082.4 1854534.1 2011373.4 1637072.2 2114981.6 1392392.1 1452915.5 1930989.7 1662575 2116564.7 1837648.2 1350750.5 1748330.1 1586229.7 1725797.9 1629965.7 1834011.1 808820.7 1620702.7 1793067 2076734.7 1867341 1503197.1 1076268.9 2034561.5 1591032.2 839642.6 1416896 1429186.7 1060070.4 1856997 1404064.2 1025932.3 1793797.3 876691.1 1269194.1 1424937.1 1905201.5 1602806.5 1173506.7 1929311.3 1249246.8 1232208 1307476 1465438.2 1825615.4 2015422.1 1880924.7 1740150.4 1944949.2 1741375.4 2106295.3 2024313.8 1839193.9 1686883 1751150.2 2006178.4 1524115.1 1329412.9 1879837.2 1308060.3 878859.9 2231103.1 1660895.3 1207873.4 1021765.7 1923904.2 1843716.5 1772609.3 1681871.4 1701276.4 1420992.4 969449.7 1206105.6 1229295.2 937203.4 1542586.3 1656896.3 1362913.3 709503 1205022 904369.8 1498440.6 1832037.4 839069.7 1459293.9 1367886.5 1525681.3 1292505.1 1422893.6 1245408 850645.3 1008316.1 102.5544_287.1 C02526;C03209;C04167;C08448;C10310;C10615;C11284;C13014;C14297;C19750 Biphenyl-23-diol;23-Dihydroxybiphenyl;3-Phenylcatechol;22-Dihydroxybiphenyl;(-)-trans-Acenaphthene-12-diol;Eutypine;4-Hydroxy-3-(3-methyl-3-butene-1-ynyl)benzaldehyde;Chimaphylin;Chimaphilin;Shihunine;Indolebutyric acid;Indole-3-butyric acid;IBA;1-Naphthylacetic acid;NAA;44-Dihydroxybiphenyl;44-Biphenyldiol;35-Dihydroxybiphenyl;35-Biphenyldiol;5-Phenylresorcinol M+H+NH4;M+H+NH4;M+H+NH4;M+H+NH4;M+H+NH4;M+2H;M+2H;M+H+NH4;M+H+NH4;M+H+NH4 Multiple NA;NA;NA;NA;NA;NA;InChIKey=JTEDVYBZBROSJT-UHFFFAOYSA-N;InChIKey=PRPINYUDVPFIRX-UHFFFAOYSA-N;NA;NA 102.5544 287.1 4;4;4;4;4;4;4;4;4;4 102.5545_118.4 7343266 10432479.6 9584674.3 9192420.1 5997695.9 5067019.3 5269232.2 5065320.1 4660481.9 4299187.7 4851821.4 5471704.5 4922709.4 4377083.9 4746375.4 4328965.5 4053773.3 3592184.6 4474309.7 4293655.3 4496017.1 3978535.2 4130905.6 3719877.3 4092118.4 8245697 8410644.6 4124423 3514619.6 2635199.1 3628603.4 3277335.2 4469510.1 3961315.1 2166678.4 4027487.8 3847943.1 3264089.4 4274699.4 3212845 3465788.8 3452173.4 3743154.5 3558615.2 4276216.4 5056421.7 4656773.8 4746533.4 5965640.3 6737064.1 8567698.1 7773101.6 10376729.4 9869526.6 4742220.5 3487456.9 4420436.8 3818756.8 3917880.5 3898913.6 3894402.6 3441203 4109169.6 4016528.9 3363654 4328017.2 3465548.8 4970339 4002713.4 3988963.6 4050703.8 3840495.8 4376248.3 3392930.3 10202197 9300652.2 3636602 4072548.9 3804586.1 3476846.3 3545046 3796443.9 3094163.5 3788427.5 4246929 4182519.4 3633036.5 4587861.1 3903962.1 4054323.5 4137638.2 3886273.9 4313172.4 4192876.8 4377525.4 5211654.8 4267313.2 7709445.2 7443517 7510471.4 7250203.8 7037117.5 7208176.4 3544556.5 3998663.6 4293228.4 4545802.6 4875771.7 5006295.9 4885574.2 5769600.3 4777561.1 5364328.2 6014121.9 4396139.1 4806351.8 3848270.2 4613261.5 4338409.7 4675258.5 4555847.7 4214910.2 3997172.4 8122246.3 4414816.3 3814632.8 4118502.1 4258927.7 4158402.3 4083412.5 4217170.9 4089552.8 4150621.8 3350428.9 3946385.6 3421948.7 3599815.8 3327147.1 3773145.4 4399049.5 4669904.1 5007865 4820679.4 4980956.5 4738641.4 4805428.8 8324978.2 8453789 14580415.5 8609026.6 10299382.5 4953807.3 3784080.6 3942375.3 3814526 4757218.4 4121124.4 4883012.9 4459815.4 3898920.7 4164615.9 4441931.2 5126559.3 4409283.5 4848326.8 4048584.1 3873093.1 4337553.9 4251507 4898539.4 4631923.3 4691499 3888458.7 10958986.2 4889326.5 4282527.3 5542711.3 4354336.9 4697881.6 4695841.5 3756385.4 5573793.3 3987627.8 4079875.7 4361271.4 4065200.8 4294865.6 4488864.3 4348718.6 4114482 4515789.7 4333792.9 4584441.7 4430083.1 4396952.7 4137521.2 7454669.6 6923364.4 11766711.7 7631482.4 9781663.1 9977466.7 5088886.3 5624355.9 5505316.6 5909029.7 5298695.2 4206463.1 5326227.8 4340196 3586472.4 4931219.6 3863023.1 4771703.4 5560727.8 5398271.2 5458245.2 6596991.3 6042013.8 6388667.8 5585502.9 6036740.9 11178814.4 6216919.9 4399357.3 5186558.2 3721406.8 4111418.1 3765775.9 3785926.9 3880243 3842394.1 4300871.4 3753914.2 4234308.9 3497618 2830417 2285610.7 2875867.2 3582739.2 3298567.5 2500299.9 3905372.8 4237656.9 4923859.4 6197169.8 1922249.1 102.5545_118.4 C02526;C03209;C04167;C08448;C10310;C10615;C11284;C13014;C14297;C19750 Biphenyl-23-diol;23-Dihydroxybiphenyl;3-Phenylcatechol;22-Dihydroxybiphenyl;(-)-trans-Acenaphthene-12-diol;Eutypine;4-Hydroxy-3-(3-methyl-3-butene-1-ynyl)benzaldehyde;Chimaphylin;Chimaphilin;Shihunine;Indolebutyric acid;Indole-3-butyric acid;IBA;1-Naphthylacetic acid;NAA;44-Dihydroxybiphenyl;44-Biphenyldiol;35-Dihydroxybiphenyl;35-Biphenyldiol;5-Phenylresorcinol M+H+NH4;M+H+NH4;M+H+NH4;M+H+NH4;M+H+NH4;M+2H;M+2H;M+H+NH4;M+H+NH4;M+H+NH4 Multiple NA;NA;NA;NA;NA;NA;InChIKey=JTEDVYBZBROSJT-UHFFFAOYSA-N;InChIKey=PRPINYUDVPFIRX-UHFFFAOYSA-N;NA;NA 102.5545 118.4 4;4;4;4;4;4;4;4;4;4 102.5707_90.8 0 0 0 0 0 0 0 0 0 0 0 993015.5 0 0 0 0 0 1060750.6 0 537116.5 0 0 0 0 0 0 0 0 671153.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2582654.4 557924.9 0 0 0 0 0 0 0 600673.6 0 749178.8 0 619399.4 455186.5 796584.5 0 0 0 470662.3 0 0 742727.4 0 1013841.3 702455.3 0 0 627290.9 841569.3 0 0 0 0 525564.3 0 0 0 0 0 0 0 892602.3 0 0 0 554700.6 0 0 504668.2 0 471348 0 0 563583.8 0 0 975535.4 686485.4 803495.6 888738.2 0 475637.3 0 0 2254497.1 0 0 0 0 884985.5 343030.6 273937.3 0 0 0 0 0 0 0 0 0 0 0 0 0 487445.9 0 473037.1 753663.6 0 0 0 664100.2 741343.7 0 0 0 0 0 0 535348.1 0 0 0 0 896356.2 433734.3 2297814.2 0 0 0 586339.2 0 0 0 0 0 0 578294.5 947934.1 0 0 0 686532.7 0 0 0 0 0 0 493116.6 0 0 0 678179.4 0 0 572978.7 0 0 0 0 585635.2 0 0 0 356621.9 0 506195.6 0 874538.1 595375.3 1043767.8 735992.7 833102.2 0 772254.4 622010.7 0 1008324 598438.6 421049.4 0 660215.9 371225.7 706439.8 0 848673.8 2073245.6 549611.8 0 580413.2 0 0 0 0 354217.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.5707_90.8 - - - - - 102.5707 90.8 4 102.9702_119 0 6510884.9 5663080.3 6467393 3558858.2 4166886.9 3199193.6 3422871.5 3832956 4824883.3 4575583.6 4650104.4 5751885.4 4457042.5 4578512.2 2999129.5 3591800.3 3695288 3104257.9 2335034.6 4816901.8 4493781.1 3332494.5 3672249.6 2341231 5895705.6 5316365.3 3181908.5 2985900.9 4207456.8 3562507.3 2469944.1 4297503.1 3551930.9 3362567.7 4748237.7 3249305.8 5091154.1 4209178.7 3265707.3 3053474.8 3519812.7 3040045.1 3494973 2667303.3 3023951.1 4210583.5 3612937.1 4844878.7 4812902 5615549.5 4427751.2 7360869.5 7958495 3680938.9 3643524.4 3027900.1 4065349 3539675.8 3909428.9 3758314.4 3593962.3 3720146 3696404.5 3932314.8 3799202 4415749.4 3660326.8 3559926.3 4426854.7 2956810.6 3264228.3 3452617.5 3751919.1 7699007.4 5530722.9 3786381.1 4156168.9 2548028.8 3190067.4 3288432.9 3900193.7 3989713.8 4031702.3 3940423.4 3977740.3 4199784 3308934.1 3582052.2 2733669.4 4228144.5 2714429.6 3988892.6 3308389.3 3795795 3982306.8 3110042.4 5133533.9 4074079.8 4469317.9 6270697.6 7504747.9 4972249.3 3379468.4 2945724.1 2964923.2 3387214.7 3363934 3937690.2 3292667.4 3130651.3 3581520.5 3784857.8 4300432 4083921.2 3203205.5 3920178.2 3238278.8 3669606.5 3301724.7 4270360.1 3584823.9 4393244.1 4460007.1 2805086.9 3880521 4015949.9 3601081.4 3879056.8 4021568.2 3600699.3 3452893 3841260.8 2875867.5 3564624.6 4893825.3 4210383 3883348.7 3411397.8 3100316.2 4069580.1 3665936.8 3953430.9 4587890.6 4572567.7 4227779.5 3728754.3 4878906.3 9130927.9 3999318.5 6001407.3 4333927.6 2523894.2 4841612.2 5112949.9 3475952.2 4102379.3 3374822.3 3338781.5 3267778.8 4081892.4 3624609.3 5574762.1 3597817.1 3785282.7 3072793.8 3976710.7 3497190.9 2320274.9 3555377 4339844.3 3685399.8 3897990.4 7174938.3 4572165.7 2795728.5 3934906.3 2804442.5 3662343.9 4034496.5 4234902.8 4569638.8 2479897.3 4050534.7 3692041.5 4477625.8 3279201.3 3681695 3548485.5 3900918.1 4697178.8 3398037.9 4849087 4157350.7 4165967.6 3661473.2 4930449.8 3905459.9 7833024.6 5504717.8 5210456.2 5650734.9 3766439.8 3763961.6 3861601.5 4052599.5 3010523.5 2183489.2 3230772 3924682.1 3631996.4 2941272.6 3285067.1 3532694.3 3528008.4 3365134.6 3238834.7 3235814.9 4575547 2548960.5 4506288.5 4275252.3 3054374.4 6927277.6 3810748.9 4090055.6 4402448.5 1464355 4566714.6 4279857.3 3742779.2 3831711.8 4190266 4140069.6 4216697.2 3424355 2823428.6 4548760.6 4749856.3 4328225.5 3007548.3 4389357.1 4882822.7 6629127.4 5440965.7 6226724.9 3492409.6 102.9702_119 - - - - - 102.9702 119 4 103.0318_118.3 99291744.1 294344967.1 219938066.7 196442835.2 118268870 130868194.6 110077308.9 121844738.3 112580143.9 102217165.1 101305611.1 104413003 97667209.3 89132864.5 113323686.6 97477649.6 102032006.5 109618625.1 104771649.2 105821119.5 112251987.2 105585575.1 93651167.6 108678947.2 100084275.7 198697536.9 218935709.1 108100671 126879506.7 99455746.2 106423198.7 87813967.1 96256650.1 113339622.4 88732600.7 110653357.9 116120394.8 97729535.3 100216032.1 81162675.1 95566737 95397374.9 95187005.1 110997975.4 102893386.4 102290740.3 109431065.8 114434929.7 165771539.2 167876877.3 266450110 252154165.4 302070457.8 296448771.9 117328188.6 102375405.6 115666939.5 108019093.1 99161054.5 107280011.7 102392220.5 107681675.9 101100880 106206211.2 102361717.7 112421791 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16137493.3 24578398.4 23878508 14931683.8 20642351.4 19973868.8 16821881.6 22268267.2 23265568.6 28324580 15354401.5 24610798.4 25616913.4 25036501.6 24146391.7 19865780.9 17888714.3 23653676.5 18218248 16662716 24032717.3 17153007.2 15621425.1 23116021 24570980 13818606.4 21567938.1 16184903 16859091.9 23712714.3 15940459.1 22995408.1 16367321.1 8389867.3 23157802 24685368.3 20572767.8 22462220.6 17882378.8 23311945.9 15887975.2 21034551.5 23591412.9 14926803 27445178.1 21090291.5 25926874.4 23904959.8 22690835.8 22157906.9 23673859.9 18825281.1 23517426.5 22578004.8 21078821.5 23518062 18926657.8 103.0372_279.7 - - - - - 103.0372 279.7 4 103.039_37.9 0 0 0 0 0 0 933353.6 0 0 0 0 0 0 0 504767.9 0 1634743.2 1711388.4 967548.1 0 0 0 0 0 0 0 0 565194.5 0 0 558088.8 0 0 668780.8 1443921.4 672101.2 635888.3 671653.1 593921.8 667575 730703.3 1332028 0 0 900650.3 0 893522.1 1236685.3 895715.3 819534.1 0 641006.8 0 0 0 591184.8 667838.1 624119.8 654180.8 660725.5 0 665642 0 0 0 0 0 0 0 0 851359.9 772571.6 0 585526.1 683893.8 0 928066.2 799087.3 737224.2 744368.7 749856 769989.3 705637.8 0 0 760205 2004032.3 918968.9 1061171.7 1527738.2 780412.9 1203418.6 1406686.6 1543773.3 1571980 846970.8 1099377 832438.2 0 0 508550.8 0 0 473104.2 0 0 680274 801137.7 721767.3 0 839285.9 0 898753.9 0 902446.8 962990.2 1102474.1 944609 2161298.5 929030.6 0 882887.9 807365.2 0 576223.6 0 918767.8 534886.7 925083.3 663341.6 1126899.1 863225.7 964738.4 637729.6 909354.5 972409.9 0 0 1019752.1 1400651.2 897709 864399.3 1016078.3 1466508.5 1043773.9 1243164.3 940876.1 0 1515140.2 0 1749691.8 766203.1 1185181.9 918223.4 286743.8 0 0 1586944.3 1579977.5 0 0 1827562.5 775134.9 981492.6 1085454.8 924052.6 790255 734527 706157.6 1517339.6 760587.9 647105.4 1262281.9 798900.3 1089634 888988.4 594504.9 698545.1 1008767.3 710954 724015.7 875410 863880.5 798318.6 848723.8 1175305.3 898545.7 629840.8 1350550.7 992992.6 661361.5 0 801033 1441038.3 1033091.2 901857.4 1055731.5 1015779.1 0 0 723077 927780.3 1141269.7 0 819573.1 410265.8 1312618.8 789306.5 0 647867.4 0 866198.8 797885.4 1265596.2 1510870.2 800141.5 881431.3 931440.7 858348.6 1045989.4 1276496.1 0 701565.3 676717.4 1337373.8 0 569631.5 1497670.5 1155059.5 711409.5 870284.7 1677668.2 782047.1 2193380.9 919003.7 0 1012910 0 729738.6 741804.4 1037009.1 1059358.1 0 0 1224948.4 625760.6 850847.5 103.039_37.9 C00109;C00164;C00232;C00349;C06002 2-Oxobutanoate;2-Ketobutyric acid;2-Oxobutyric acid;2-Oxobutyrate;2-Oxobutanoic acid;alpha-Ketobutyric acid;alpha-Ketobutyrate;Acetoacetate;3-Oxobutanoic acid;beta-Ketobutyric acid;Acetoacetic acid;Succinate semialdehyde;Succinic semialdehyde;4-Oxobutanoate;2-Methyl-3-oxopropanoate;3-Oxo-2-methylpropanoate;Methylmalonate semialdehyde;(S)-Methylmalonate semialdehyde M+H;M+H;M+H;M+H;M+H Multiple InChIKey=TYEYBOSBBBHJIV-UHFFFAOYSA-N;InChIKey=WDJHALXBUFZDSR-UHFFFAOYSA-N;InChIKey=UIUJIQZEACWQSV-UHFFFAOYSA-N;InChIKey=VOKUMXABRRXHAR-UHFFFAOYSA-N;InChIKey=VOKUMXABRRXHAR-VKHMYHEASA-N 103.039 37.9 3;3;3;3;3 103.0503_206.1 4605376.4 2974534.2 3664631.3 3638208.6 1522324.8 2294626.1 2218835.4 1478748.1 1546084.4 2094943.6 1669847.4 1652138.5 947536.8 1549815.2 1647775.9 1579965.1 1801237.9 1175396.7 1771620.8 1609975.6 1697430.2 1806090.8 1754414.5 1540630.4 1517726.5 7586706.7 6577475.9 2210457.7 2593059 1203683.1 1462219.1 1714799.9 1705620.4 1335118 2644797.4 2464218.4 2005792.6 2593671 1967549.3 1802896.3 2072590.5 1884726.4 2589083.3 1235156.7 1341722.1 1591548.2 1705257.6 1482782 4301743.3 3259516.9 9769833.1 8469095 7452503.2 6018695.7 1629391.2 1323270.3 1809365.3 1896385.5 1408618.4 1318027.1 2032068.3 1710101.8 2302445.5 1527184 1616561.5 1706222.3 1622104.9 1482491.1 1358713.6 1189880.4 1507257.1 1242352.9 1920699.4 1425275.6 5438052.7 6195540.1 1617934.1 2343441.7 1573606.6 1449536.9 1687625.7 1801206.4 3694860.2 1792515.4 1402284.3 1885784.6 2484240.5 1107546.8 2873498.6 1605207.8 1490445.8 2175504.1 1448328.4 1373120.1 2197819.9 2033782.5 2518590.2 4260455.9 4547393.4 5908195 6925499 3416938.9 7263054.8 3044768.5 2390698.6 1948169.9 1691676.8 481972.7 665063.5 1496269.8 2802322.2 4375692.5 1819814 3434461.6 3061800 2141255.9 1980842.1 2220286.4 3112950.1 1756869 2375216.7 3624833.2 2016684.9 5316357.7 2767706.4 2536414.2 2591128.8 1280034.3 1886288.1 2129097.3 1017678.8 1945550.8 2137179.7 2221108.3 1224802.4 1885903.2 2248650.6 2093861.6 1002244.1 349071.2 741702.5 1062058.7 1935760.2 1166845 779640.1 2420946.7 6206673.4 7579334.9 3372165 3613505.1 3379757.1 1094884.9 669184 447982.5 581995.7 1993804 0 3631160.8 182449.6 1206627.5 977499.6 1749211.6 636430.3 1582064.6 1370013.1 2883035.4 2161128.9 2753750.9 1318843.6 1875327.2 3872390 3684646.9 2512129.7 5240769.8 2610348.1 1298003.7 1145397.3 1453477 4236064.6 4508956.5 2078697 4376862.6 1321448.8 3078629.7 3018993.6 3229813.8 1933200.6 1210979.9 1598863.8 1587713.1 3040990.2 2953984.1 3008277.7 1965606.7 1528636.5 3547233.9 4397700.9 4933604.1 7454869.1 4557953.5 5307069.6 6592697 3033124.3 1288882.5 3208751.9 3859707.3 767176.8 2829703.4 1529430.3 3348735 2655450.5 2432596.5 383356.6 1869147.3 3039624.5 3002897.8 2366594.5 5078490.1 435114.8 1825091 2967322.1 0 4774538.9 3480908.1 1713881.5 2285818.4 3250734.2 3133132.6 0 1363336.5 1157894.7 1209079.2 2300348.4 410607.9 0 1115510.8 3617256.8 2875584.3 859623.1 1477962.2 770556.9 1685796.9 3208787.5 4257034.7 3539009.6 6193246.4 1599945.8 103.0503_206.1 - - - - - 103.0503 206.1 4 103.0503_278 3394001.1 6260014.8 4261242.4 3982329.9 2484836.1 2100458.2 2274929.3 2047394 2454028.2 2202105.5 2234802.4 2154120 1955533.1 2268797.9 2082214.5 2074372.9 2373041.2 2435823.5 1928328.6 1939139 1936336.4 2130736.9 1922671.7 2066984.6 1836359 2945525.2 3191176.2 1853505.3 1687090.2 1868408.8 2337988.7 1950891.7 2418181.7 2563852.9 2620280 2558875.1 2304173.9 1575703.7 1823715.1 1709108.4 1846861.8 1873427 2413888.2 2355415.6 1949706.3 2444793.7 2533714.5 1991352.8 2826731.6 2736485.4 2225278.7 2569052.7 2508530.6 2427920.9 3273878.5 845512.7 3977801 3967711.3 2589752.2 2026581.6 2047342.1 2337930.7 2700987.8 2778176.8 4095971.3 1998878.7 2444163.9 1606607.3 2727178.8 2150343.5 2641037.8 2724895.2 1895212.9 2868799.4 1883340.3 1502900.5 2947855.9 3089629.7 1867982.2 2306604.1 2124862.8 2556824.9 2517235 1598345.2 1862357.4 2573025.8 929550.7 1800538.1 1858146.5 805066.9 2135201.6 1925557 1111181.2 2192345.1 2430484.8 2060833.6 2271883.4 1451031.9 1790664.6 817499.4 1625662.1 1800317.5 2058851.9 2128654.8 1964216.8 2042782.3 2072472.2 1328714.1 1855863.7 1629354.1 2639879.1 2435652.5 1884756.7 2746955 2780954 1941384.1 1548677.5 999968.6 1378249.2 1425492.2 2275129 836032.3 2324208.9 1286685.8 2675413.4 2401510.8 1448618.6 1426005.9 2525994.1 2163492.1 1923816.8 2312880.1 1974354.2 1498999.7 1831872.5 2161423.7 2324067.3 1429004.4 3786635.8 2231027.1 2656027.6 3075475.2 3970226.6 3057020.1 2691605.8 3177188 2954713.2 2431020.4 2832490 3445310.3 2776087.4 1407380.9 2523777.6 1592644 1866555.5 1309669.8 2303267.7 1168048 2008818 1971325.2 1607667.7 2868449 2275527.3 1506855.5 1142433.8 2318957.9 2048006.4 2156763.6 3080011.5 1803150.5 2406939.8 1747413.1 1525809.8 1783554.7 3070380.7 2946995 1809895.1 3257439 2139365.6 3020234.2 2500300.1 2501881.5 1725570.8 1832844.9 2921235.5 2217160.3 1606725.8 2984593.4 3070545 2155762.5 2468966.8 2840781.8 2504704.7 2743593.6 2570977.5 1366493.2 1165321.9 1798098.4 1098050.4 2500941.6 2064233 1694862.3 2649891.5 2076706.6 3272137.7 2178440.4 1731660.9 2885403.5 2321251.4 2019514.3 1386663.9 3247461.6 1588159.3 2189844.1 2977883.2 2590493.5 2118159.8 3122343.5 2190049.4 1365962.6 1484947.4 1466531.2 1409909.3 2591110.6 2352310.1 3239416.2 2078059.2 1426910.3 2643513.4 1846824.5 2797540 1278757.2 1584916.1 2656968.7 2245963.9 1979622.2 1634078.4 2544014.7 3047543.4 903589.1 1227467.2 2338327.2 2717115.7 2771103.3 1448045.9 1802698.1 2473676.6 103.0503_278 - - - - - 103.0503 278 4 103.0503_98.8 32730593.7 48622133.9 34375482 33056881.5 13583813.6 9727065.6 11940497.9 10515790.3 11680249.5 10564656.3 12034937.9 10555999.4 9164498.1 9641838 11072269.4 8884625.2 10076292.6 11745332 10373638.7 10392137.4 11849419.3 10751233.7 9078830.6 11516187.3 8460466.3 36402286.2 34534304.4 8801157.4 13307703.9 9541822.5 10619756.6 9068382.2 12765788.5 11264262.4 13201069.5 11800741.3 12280137.3 11241566 10820400.6 7523292.4 10168606.7 8838313.2 9090745.5 8068394.3 12136959.6 12415595.6 12896977.4 9977868.3 20098988.3 18380083.8 40166042.2 44736906.4 44734768.6 44613430.8 10563110 9889845.7 11809777.8 12456725.3 9897781.7 10350280.4 12406591.6 11548601.5 12304590.4 11311729.3 13339900.6 11772685.2 10902647 9931082.8 10792295.5 13417744 9668069.2 9246244.1 10986164.4 10723063.8 36763752.3 37385458 10906729.4 13342577.5 11248626.7 11640884.1 10727721 14249590.6 14217884.3 12817825.4 10806261.5 10586550.8 10283386.5 10477291.3 9979809.8 8434616.2 10655747.9 9953452 8164190.9 8966477.1 11579898 11867493.9 10352423.9 23311218.5 22747751.1 35104520.5 39306669.7 29816050.1 27186691.1 11021565.4 10255057.6 11088258.8 10947511.8 10077547.2 10705797.3 12789831.6 13335847.2 13685964.5 12378325.9 11172618.8 13269893 11708132.4 10684632.5 9724505.2 10714024.1 9805274.3 11472851.2 11784309.5 11547594.1 25287579.4 11700056.1 10897505.7 12497235.9 11487153.6 10951553.7 11270963.1 8131435.6 10482069.7 11825178.1 12153545.8 7720342.3 9665675.8 10709979.3 13599698.7 9354947.5 12583393.5 12942901 9766399.4 12564917.1 9903989.2 12267771.3 13923746.5 33595364.7 33230435 63248209.2 39233077.6 43219337.7 5889316.3 7091423.8 8252194.9 9074428.2 7989536.1 8588708.6 11172430.5 8297229.5 9560863.3 10428870.4 12220207.9 9991874.2 9145956.5 8060119.9 15210213.5 9852695.6 10065255.1 14700068.1 11183926.2 11506170.9 13903126.6 10398442.3 45822278.8 10467012.7 10754129.9 12349282.3 12837932.4 12871203.4 15108905.9 15431755.6 13841154.1 8907471.5 11511962.9 12480199.7 12993353.5 13954941.7 10066387.5 14957782.5 9416788.9 13558052.1 12182882.8 12058791.4 13438598.8 11485132.6 13284389 28989265.5 17877272.4 39248226.2 47340595.6 32206706.7 30097552.2 12794543.1 9674515.4 12387479.6 15428568.9 10835921.7 11107209.8 12691840.2 9968967.1 13138067 12150557.1 4494622.6 10100491.3 11478994 14729966.9 13753727.1 12955712.6 7863051.4 11710208.9 11903450.4 12945027.9 41734035.6 41627181.2 12538311.2 12710847.8 13789288.1 11950320.9 9387405.1 9827736.1 11271042.2 6645319.7 8930571.7 11755726.1 9990671.2 8076777.7 13136660.7 12951603.3 9005244.4 8514480.5 8638460.8 7168693.7 10623173.1 19849096.9 17471630.3 23006779.5 10621272.8 103.0503_98.8 C20639;C20651 O-Ureido-L-serine;(2S)-2-Amino-3-(carbamoylamino)oxypropanoate;(2S)-2-Amino-3-(carbamoylamino)oxypropanoic acid;O-Ureido-D-serine;(2R)-2-Amino-3-(carbamoylamino)oxypropanoate;(2R)-2-Amino-3-(carbamoylamino)oxypropanoic acid M+ACN+2H;M+ACN+2H Multiple NA;NA 103.0503 98.8 2;2 103.0542_46.3 55998866.5 88326014.5 73573772.3 76699692.9 126197316.7 93532994.5 89617312.4 94148762.3 120034741.6 87618806.7 91351160.1 83522829.6 84538061 102162868 86607983 78124583.4 88054050.4 153445922.7 82783164 96394170.1 85978290.8 106110921.2 81167968.9 80377538.2 87725237.2 79382926.4 77868603 72600490.5 108942177.7 95432916.7 101138628.1 96526133.7 101953277.9 69063230.6 145915943.2 94947158.4 89023310.1 85595265.4 100763187.6 99756929.9 95201607.9 89909985.2 96586909.5 89742187.9 81026160.1 103121361.9 90015242 84810275.6 75422688.6 72182800.4 106315673.4 108477474.8 89118295.7 86825995 86474952.3 82307477.5 78630803.4 87123201.6 84839625.9 103530905.1 115907301.7 139545582.6 85433591.4 86877602.5 111080820.1 129759605.4 98395412.1 91613608.5 93595444.4 120360736.3 125194025 99404300.3 82495716.2 80933184.6 86366608.3 87402361.2 88548908.4 99413393.2 85279292 91195204.1 73948912.3 85813489.4 122721775.2 68181441.4 88051078.3 99907386.2 83823609.1 75425831.1 113636417.9 83535644.8 101130500.8 68381239.5 83439592.3 63286563.7 80290100.8 83101824.4 103636947.9 71773231.2 72637542.6 109899580.4 101197972.7 80609885.3 76261917.2 113349529.5 81820972.7 67910481.2 103079019.4 83503354 85008461.5 108757819.6 115106763.6 86171471 122617452.1 97623263.8 91154777.1 77577778 123280631.2 95271289.2 79217310.5 82022260.7 96462762.5 126192261 91759622.2 80715241 91883835.4 85238505.4 109170729.7 86621575.7 74859094.8 94232846.2 87800592.6 98718208.1 115748254.9 102296355.4 86439795.9 81738554.8 89737163.6 28282082.9 85210937.6 79874089.3 103138345.4 87152769.1 101956279.8 80958549.1 106084881.4 104164936.2 103571183.5 104343097.7 131790544 100728359 110449690.2 40654808 83887000.7 68373159.6 95756243 86983738 81986126.8 95020852.3 84172173.1 93180649.5 99490866.2 108856686.3 68872856.2 102023885.7 108789195 132794008.5 87062530.3 86830066.6 106093671.1 80061803.3 91080470.1 80147219 96077717.4 97349218.1 52713559.2 96777301.9 86063394 100818589.2 90033132.4 108685879.7 123298358.1 93588872 87854173.5 102833680.6 113522051.4 111030695 104213812.1 75328696.4 74228878.2 102115260.1 85991638 99546573.8 99101760.9 121971893.3 99216485 87627790.8 104454594.8 63660721.9 105890682 105574895.8 76789576.1 73976500 91973090.3 92693269.2 92418798.3 96782112.7 104327330.1 118362415.1 103079097.7 88998684.2 82124279.9 86572655.4 105807900 118273168 124523268.8 84746167.5 116712248.2 83489188.3 64459235.9 98849817.1 99810333.2 112558527.1 81522770.1 80154666.7 94310761.1 106041995.5 91422499 113279861.9 97133511 91094939.2 87754434.3 87708771 66916242.7 101275450.7 30964353.9 80104006.9 84982557 100331970.2 94637008.9 111791482.9 105589108.8 119594637.3 88328764 71058064.8 68262217.1 100667443.8 77800206 103.0542_46.3 C19401 Dihydroaceanthrylene;12-Dihydroaceanthrylene M+2H Unique NA 103.0542 46.3 4 103.0583_69.6 3847381.1 5951557.1 4205403.5 4022579.9 2513906.1 4425718.4 3016018.6 3617965 2986324.9 2800834.4 5178200.6 2361786.5 1757286.1 2728477.6 4327885.6 2356055.5 2631659.3 2592788.2 4857681 3836338.2 3348240.9 3638687.9 2905649.7 3607531.2 3407048 4236488.9 3952676.8 4277835.8 4520120.3 5598063.3 3173327.4 4125429.6 3339313.5 2245519.7 2547785.9 3545450 2990570.1 2772161.2 4010474 1866565 1087733.1 2652715 4108848.1 3825219.4 2688070.7 5302085.9 3437418.3 4106363.2 3560091.5 3422441.2 5760273.8 6779001.6 5314985.8 5052369.4 2138737.5 3192831.3 3647297.9 3852246.2 3534014.1 4095302.3 4148461.9 7352140.7 3711051.4 2320625.1 4788585.4 3437654 3417842 2851354.7 4075801.5 3241404.4 5752270.2 2797252.6 3689320.7 4292281.6 4557192.5 4589696.4 2462848.9 4312391.4 3382515.6 3650772.1 3024482.7 3922051.5 3245144 2519554.7 3217239.7 3269529.2 3028884.9 2533083.1 3484141 2292505.1 3429893.1 2491161 4007257.3 3821931.6 2874390.8 2814525.7 2595088.2 3475751.7 3229073.8 4831187 5511205.5 4036771.3 3678076.8 2826577.5 3829076.7 3322976.8 3611225.8 2882977.9 2861138.8 4700369.6 3290804 3486151.7 3570818.6 3742747.5 4729166.9 2658329.6 2658112.5 3161733.8 2638068.7 3404515.9 3414223.4 4188175.2 3530869.3 3691952.8 3126375.9 2679840.5 2546371.8 3486428.6 3273348.6 3997668.5 2748590.3 3314774.8 4132875 3490465.9 2612838.5 3239729.1 3141408.1 1673929.9 3742605 2697774.8 2464448.7 2918335.5 3337550.4 2738544.2 2895011.3 3637404 5581751 5822702.9 8280489.8 4944644.5 5148622.4 1660803.7 2761176.4 2438601.5 2559046.9 2124770.2 4243655.6 2235227.4 2102008 2797340.3 3280408 3132317.3 2628778.9 3305470.9 3337558.8 2723762.9 3509368.7 3777562 4933578.1 5284726.6 3262101.4 3056588 2969726.7 5349416.7 2364212 2928116 3759550.9 3393237.5 2964849.9 3607382.8 5773894 2340789.7 3743497.5 2999280.7 4222694.4 4369168 2993183 2816136.9 3097393.3 3123322.9 2750366.5 3862436.9 3021346.8 4579846.5 3058437.1 3215115.4 4214375.7 2645943.1 6970794 6139255.9 3674734.1 3427371.5 3531377 3255966.1 3503411.7 3420960.6 3894378.7 6288126.2 4096134.5 2764637.4 3462624.1 3114648.7 4371780.2 4498855.2 4083183.3 3905318.9 4398245.5 3758142.1 3302587.8 3648192.5 2852291.7 4401070.4 5280199.7 4426869.7 3903554.7 3719373.3 4436906 3297848.5 4618227.6 2861573.8 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1099721.9 1132428.5 3928888 3728017.9 1175338.9 1374199.3 1357861.7 1275955 1118127.6 1516136.4 1511260.7 1385447.3 1090395 1136726 1096567.8 1231549.1 1156240 931725.1 1150028.1 968684.4 939558.1 907607.9 1199456.3 1156803.2 1185269.2 2661867.4 2172226.5 3598087.5 3809596.1 2955381.3 2825482.7 1128644.9 1196679.7 1021068.1 1165939.8 999310.2 1212700.2 1301346.4 1446709.4 1397469.6 1248758 1245475.2 1552653.7 1137061.8 1217806 1041125.7 1126152.7 898249.8 1145615.3 1249182.3 1252636.4 3042351.4 1566748 1132131.8 1275715.6 1295218.2 1217484.8 1314099.6 982264 1323646.6 1364789.2 1321484.7 803488.8 1137317.7 1061111 1483861.4 1160680.1 1375935.9 1318285.8 940859.5 1390907.9 1079860.1 1273720.8 1654780 3423738 3843991.2 6742125.1 3348816.9 5419085.4 718062.5 772505.4 817417.2 950246.1 790521.3 853053.9 1247795.6 905686.1 1025674.3 972509.2 1319224.6 921518.3 981441.4 977353.6 1719948.3 1222116.4 1010466.6 1718333.1 1175886.4 1221608.3 1395705.5 1292047.4 4679196 1224507.6 1034019.7 1722222.3 1525932.5 1353112.2 1591253.1 1576989.4 1800174.2 1284276.2 1356888.1 1398473.2 1462113.9 1091779.8 938803.6 1786806 1162158.7 1536659.6 1224672.1 1516871.7 1232560.1 1335486.3 1435855.5 2777165.3 1609614.9 4552462 4486807.3 3306429 3954711.1 1115977.6 1262519.8 1442801.6 1623273.5 1307853.9 1005696.9 1474905 1198556.9 1314908.1 1348151.7 365945.8 1498483.6 1615415.5 1390972.8 1317998.1 1819907.4 913437.8 1176882.1 1272215 774292.9 4469847 4169136.7 1350288.2 1468676.7 1443554.5 1338013.8 1108282.4 1007801.8 1127186.3 857721.5 1123649.5 1109995.1 806798.4 816876.8 1338420.4 1361885.9 1413218.3 1046653.4 715535.7 780994.1 1621499.1 2047179.1 1809535.1 3229488.4 681944.5 103.5507_99.3 C01526 Ricinine M+ACN+2H Unique InChIKey=PETSAYFQSGAEQY-UHFFFAOYSA-N 103.5507 99.3 4 103.9556_73.5 3169034 1491466.8 1515764.9 1030982.3 1360847.1 2134726.4 1127476.9 1299084.9 1570267.9 955037.1 1514316.1 1344852.7 1593860 871675.3 1588255.9 976143.2 1318167.9 1895165.2 1232078.2 901097.2 669257.5 680626.6 506662.4 1045538 1403434.4 1420817.3 1262827 1697906.9 971072 966772 737478 243199.8 892306.1 800622.6 662651.2 1039197 932429.9 957811.9 1414639.9 998617.3 1441249 285122.1 966450.6 1008266.8 1784604.9 940979.3 1111820.4 1217755.7 565472.2 918352 1895299 1702236.5 2164675.3 0 1322412.4 718300.6 771366.1 816053.9 1393984.6 2533719.3 1463147.7 1407395.1 716731.7 1270494.8 2230313.2 694183.5 752893.2 536000.1 1283907.8 958883.3 2334929.1 1461760.1 623373.6 1528468.5 1835137.7 512726.2 1724541.6 1252100 1421289.8 827946.5 1690348.1 1408696.6 1117300.5 623093.8 537717.9 1084287.8 852682.1 1173642.9 782314.2 755338.1 581785.3 1341205.1 1538049.3 1265546 954026.8 1362737.7 871866.6 660738.8 1232972.5 0 778470.5 1147095.7 905220.4 2588706.8 1460561.1 1409616.6 935686.7 1218141.7 998336.1 1243121.9 961989.7 1164615.5 1027473.8 1275184 668228.9 807940.1 1289601.9 1505251.5 1136318.4 733954.3 811817.3 2101377.1 1455877.8 1411943 1096348.4 1270327.6 1576554.7 455580.8 889504.8 616116.6 1033027.4 851887.1 1092915.7 1052959.4 1119612.7 1015645.4 1115963.6 1822781.8 1180534.3 1043090 697578.3 800328.6 873555.4 993000.1 1323005.2 1347718.5 871478.5 3443281.2 0 1423602.3 1218468.7 923579.8 1330090.8 372437.2 1355652.7 1152316.5 1118118.9 1268274 837450.3 721629.6 437596.7 1370268.5 1027698.6 1405580 1107144.2 1885055.3 666817.1 997609 1540829.6 647674.9 803243.7 1044944.8 734407.4 2377798 998966 2131270.6 1184223.2 443223.2 428834 1853705.6 1610421 1227965.3 807058.5 1174888.5 972160.4 850533.6 1341594.8 1343573.9 750611.5 569606.2 723580.5 1569722.5 912114.7 1698529.3 1991623.6 1151109.3 1493178.6 2064857.3 2030614 0 1471375.4 760977.6 1964830.5 2078182.5 1007169.2 687647.5 1458022.5 848588.5 644679.7 1540901.7 1563281.2 1288163.3 898190.1 1075220.5 1660018.4 1772564.8 1310355.5 875908.1 886805.8 1492598.2 1423828.2 533010.3 445982.4 1164746.5 372176.7 1078235.2 1339115.9 1352679.6 1193583.8 1454852.9 645565.9 1735528.4 955168.5 1040254.6 2197141.6 788221.2 930306.3 595272.2 894400.8 1111955.5 1006225.5 727151.6 1096665.1 399540.4 2437977.2 1858166.7 875152.8 103.9556_73.5 - - - - - 103.9556 73.5 4 103.9557_190.9 4243529.5 1340018.5 1703622.1 2680768.8 1430137.1 1978181.3 1276324.1 2696856.3 2607002.1 1453010.8 431273.3 1104570.8 2387792.7 1077676.9 1899468.3 2159312.4 1247619.9 1944152.6 1625434.5 1888872.7 1870466.7 1604827.5 1366565 1657148.6 2090962.3 1209539.4 652096 955454.2 889039.2 1175031.4 1289947.6 1167899 1310405.1 1225241.8 1586839.7 966511.6 1217733.5 1032871.9 2191864.7 1750295.9 1147928.7 991625.3 1061728.5 1610158.7 795928.5 1333466 711309.8 1301715.3 1038906.2 1862117.2 900847.9 804341.4 2277131.1 0 996234.9 1085697.7 1306416.2 1708576.3 590112.3 2800934.1 1495436.7 1097614.1 1008709.2 1247521.7 2814562.8 879709.4 1955006.6 2321678.1 612109.5 655035.2 1964821 2724266.2 1444957.8 1689415.5 1086143.3 1836631 1827527.7 1379902.7 1470050.5 2857918.7 2717023.6 401033.6 1205436.9 953734.6 1367485.1 880304.9 1323597.5 940132.9 993970.5 1360457.6 1823252.8 2106384.4 1431839.6 1385657.5 1094442.5 1068839.9 1961826.2 870816.5 1070537.9 0 684128 961627 1171635.6 193260.3 2289953 2159876 1592403.1 1051427.4 1084811.7 1643738.3 1808817.3 783886.9 1777637 1387972.5 1803340.4 529071.6 1405248.8 1516416.6 414335.3 1143767.3 989730.4 1106467.2 2964264.2 530674.1 1948222.9 901382.9 1903799 1042044.1 1509012.4 1760430.6 1906718.8 727067 1431448 1192436.4 1460736.3 1440118.8 1034386.3 2584270.8 1177468.9 1790786.6 780431 1153325.7 1554337.1 1477076.1 2426453.7 1361193.3 2844689.6 2062815.9 0 913513.4 1372601.6 1126016.8 1818706.2 539740.8 2154375.7 906543.4 2109070.9 2016171.9 2239260 2989294.5 1549244.8 1320139.2 2578278.5 2518267.5 1367366 1016624.4 919220.9 1297522.3 220026.5 767314.5 1545858.9 1767318.9 2027565.5 1203056.8 1296047.9 1465688.4 1230311.1 760731.3 1569446.4 1501046 429429.4 732151.8 796344.3 1890395.6 1962140.3 2055944.1 1814441.7 875311.1 1217106.5 1609007.9 876691.2 1516985.3 2948082.2 1496804.3 1022103.9 1121450.5 1173367.9 1683777.4 1413442.7 0 1615651.4 531426.2 1776026.5 1475309.7 1403636.9 1220485.3 907534.3 2102813.9 1363220.8 534181.7 1186319.5 1172733.8 3378386.8 1143762.7 629045 2084705.5 2012825.2 1080904 1564121.3 1687759.2 1126059.3 2220652.7 661690.7 136302.7 1074075.3 1966216.2 1835475.6 775145.4 1365326.4 1155880.5 1003143.2 871377.4 1391173.3 1591424.7 3095185.3 1817797 1474140.1 1406827.6 1675645.6 1610184.6 1360793.2 1733961.2 1713581.4 961419.3 1085472.3 1285477.6 1647984.6 103.9557_190.9 - - - - - 103.9557 190.9 4 104.0082_110.4 0 0 0 0 0 0 0 0 0 1071448.6 0 84476.1 1300957.8 365868.3 525120.2 707006.5 1189434.2 359908.9 874265.5 0 473672.7 240564.8 456114.5 0 83047.1 0 0 0 0 520073.6 0 830287.6 565883.4 55117.5 912146.8 77710.8 102830.4 706755 899714 48510.6 0 0 0 1239069.1 1260229.4 0 373506.5 1237303.4 0 0 0 0 0 0 0 0 0 0 0 0 0 774826.7 141747.9 0 0 835585 198234 0 0 0 201437 142723.8 895588.4 0 0 0 0 0 0 0 0 110392.3 0 110516.1 0 0 1563853.4 1570775.1 422150.9 460975.7 183588.8 494770.3 259237.8 692367.5 316438.5 0 552218.3 0 0 0 0 0 0 0 0 0 0 87196.6 0 866235.9 0 1886553.2 1724663.4 249497.3 932820.1 268639.6 1260063.2 1313601.3 394873.7 572771.1 255916.4 386838.4 338848.5 0 0 491019.5 890306.7 411160.8 898139.4 689980.7 667963.3 285947.4 305579.3 292361.5 266367.4 331885.7 299820.5 676166.7 301971.1 403110.4 0 331065.8 236614.8 309669.3 278351 492383.7 0 0 0 0 0 0 0 627544 1681699.5 145286.7 1134774.1 271274.4 0 0 549529.2 367538.8 308234.8 400945.3 339323.9 0 333302 451424.1 483604.1 382899.1 307285.8 377418.2 627035.2 0 0 2368723.7 715663.7 518884.3 0 409629.2 227716.5 580139.7 0 540758.4 381005.9 449379.4 375712.2 431510.5 316824 459581.1 438826.8 597879 404950.3 521240.4 441451.8 377285.5 0 0 0 0 0 0 0 0 688633.1 29899.5 190018.2 804120.3 1635445.4 0 105381 0 0 1375641 581086.7 0 378994.1 640139.1 740237.2 423261.3 390250.1 0 0 0 0 27824.2 0 0 0 430600.8 555097.7 0 290882.4 295527.3 937350.4 429753.3 465231 297489.9 590955 455137.9 544923.2 416803.4 468033.7 0 0 0 0 104.0082_110.4 C06244;C06735;C07295;C10934;C11489;C19361 Acetamide;Aminoacetaldehyde;2-Aminoacetaldehyde;Methanearsonous acid;Methylarsonite;26-Dichlorobenzamide;DCB;NMF;N-Methylformamide;Chlorodifluoromethane M+2Na-H;M+2Na-H;M+2ACN+2H;M+H+NH4;M+2Na-H;M+NH4 Multiple InChIKey=DLFVBJFMPXGRIB-UHFFFAOYSA-N;NA;InChIKey=OXBIRPQQKCQWGV-UHFFFAOYSA-N;NA;InChIKey=ATHHXGZTWNVVOU-UHFFFAOYSA-N;NA 104.0082 110.4 4;4;4;4;4;4 104.0303_110.5 231973858.4 483681189.3 736362095.8 704477014.3 372881318.3 352307658.4 377861812.7 400896212 355947875.8 352809734.5 372188857.1 360832440.5 382598094.5 333833022.3 369198895 326304211.6 356745791.7 351735719.2 373154894 350643641.5 387246877.5 337202518 339004321.3 363132448.7 315006180.7 624504859.5 647520056.2 377794957.4 363182103.6 296771436.4 397794106.8 343121116.9 367134412.6 373014869.4 353340487.9 399334365 377813125 358026172.8 383220213.3 271132014.9 281357266.4 290965889.9 302583558.2 313175528.7 365773480.3 351901856.2 366059710.9 360693118.7 557249544.1 572370500.4 828598897.8 646225112.4 705490533.1 919834205.2 364740171.3 343943177.8 362461141.4 380453271.7 354317284.5 353976670.7 339189124.8 343523122.1 340628370.7 367782790 348699343.5 371134464.2 372598205 354421836.7 357530866.7 351226701.5 344088721.2 354946781.5 334050871.9 345903117.8 536397270 703533481.5 331377916.1 335915626.3 346861229.5 338831140.6 318594642.9 319700619.5 314219792.1 334455724.7 358140493.3 351891327.5 338950308.3 355436158.2 336893076.2 323986866.6 310176686.5 331109564.5 341058759.8 329303872 348264057.3 342319832.3 331666338.5 506655160.6 530781083.3 659256820.9 498481318.2 533292886.8 543385952.4 311661431.7 286131661.5 328485430.2 324555273.6 350646489.2 324567532.4 341925114.9 337655401.6 352825788 343232941.1 343193722.4 334346591.5 357451094.2 363868408.4 357924034.1 332615352.7 332824718.7 336595575.7 352057453 341389863.5 606884288.7 358517232.8 347382259.8 342572389.5 347750207.7 352289810.7 355367396.5 356548849.5 354207601.6 363105489 356342672 353473360.7 362782903.2 350762570.7 388118541 353389935.6 380734410.1 338391616.9 368854199.2 373008307.1 388799308.8 365088407.7 336284146.3 731179586.8 670849345.4 1002542525 656806717 807148382.2 433284138.9 346686352.2 329620701.7 334187104.9 353597613.4 353675061.5 331738782.2 358370179.4 334198021.8 339327451.3 362694213 342332880.1 359593264.7 320532023.5 342977103.6 350074355.6 358838852.9 361860608.1 362814290.3 361520091.3 348403210.8 359227597.1 798741983.7 472373318.1 370642182.7 361338936.1 342974538.7 353015184.6 333890722.8 342228786.2 395826043.6 354954847.1 359980873.1 382993595.3 354282284.1 350203410.9 387290176.4 361333871.7 341346163.2 337667556.8 374801662.1 367325403.6 372022987.7 338628029.4 333351140.1 537137970.3 479480204.4 827410649.8 688128584.5 708153491.7 712146477.7 352741293.2 337097978.9 380710821.6 368169105.1 365346272.8 317198556.7 299036626.6 331776079.9 336211133.8 314699346.4 294144142.3 340587556.4 343629217.3 318093610.5 342119917 329799084.2 358853427.3 381788290.2 345434080.7 356473511.6 887432816.7 582218868.3 347248882.4 362420123.8 323543111.7 362767830.7 365670234.5 352885010.1 355072593.2 366258083.5 377859341 348169443.7 427339871.2 365103751.1 363008643.7 365065163.7 341834971.1 349314958.5 355072262.4 303813748.3 364677536.5 494216076.7 479337993.4 557126274.6 350534981.7 104.0303_110.5 C03167;C03392 Phosphonoacetaldehyde;2-Phosphonoacetaldehyde;2-Oxoethylphosphonate;Dimethylsulfonioacetate M+2ACN+2H;M+H-H2O Multiple NA;NA 104.0303 110.5 4;4 104.0485_98.9 5177527.9 7202868.5 4392003.7 3956100.1 1740592.2 1134021 1312618.3 1434055.8 1715702 1480180.3 1782440.7 1297051 1019720 1601620.6 1520107.9 1018095.8 1400864.3 1974581.4 1891281.5 1222302 2077946.8 1731052.4 1349303.3 1594463.3 1388935.9 5480121.2 5312272.7 1300202.4 2391923.7 1951672.6 1763567.3 1512210.4 2054214.6 1942493.6 5463628.5 1940533.7 1876083.4 2128158.8 2132672.8 1293832.7 1739669.1 1656030.6 1640044.7 1291006.4 2632030.6 2356203.7 1846389.8 1714778.9 3207716.8 3622168.2 7142502.3 6547016.7 7308754.2 7215577.3 1703488.9 1559024.6 1846423.7 2150986.7 1561741.1 1594057.1 2254371.4 2190006.8 2093108.6 2139671.3 2750126.9 1992951.1 1708723.7 1409761.4 1718874.8 2007848.5 1637173.9 1505513.3 1836141.8 1456257.5 5998118.5 6096128.4 1519061.2 2036065 1554090.6 1527655.5 1569810.5 1936281.7 2655771.2 1912868.9 1549409.3 1665592.9 1529337.1 1477740.2 1708190.2 1244418.4 1873372.3 1430198.1 1077014.9 1156851.7 1814327.1 1640448.9 1625170.8 3507065.3 3676738 6336294.4 6442622.6 4654602 4433936.1 1673741.1 1859042.7 1735592.5 1695466.1 1596208.8 1312630.2 1956966.3 1872689.6 2114225.3 1893446.4 1873192.8 2110050.4 1846421.3 1747066.1 1359753.2 1759169.3 1558839.7 1404959.8 1733195.3 1595484 3615508.5 1920538 1500151.4 2651917.3 1624246.7 1554711.9 1854989 1261598.3 1650320.4 1977050.9 2232233.2 1233520.2 1528687.6 1705337 4316703.8 1451581.4 1711324.9 1644177.8 1776874.5 1634039.4 1603902.3 2117788.4 2381983.3 6961348.4 6159639.4 8962656.4 4784082.4 6144591.1 1024436.4 759801 1100828.8 1505243.2 1150786 1059224.3 1190216.5 1038182.2 1362562.2 1709213.6 1845685.5 1270286.9 1485091.4 1814674.9 5383445 1583290.4 1638501.3 2217190.2 1560422.2 1693394 2285958.1 2367475 8481239.6 1298175.4 1592943.1 1832591.4 2164902.4 2177657.9 2236672.8 2465150.4 3051874.5 1829871.7 1733328.5 1902135 1975255.5 2486748.8 1860679.8 3162713.1 1984985.5 2094387.9 1847902.3 2224165.4 2176264 2247595.7 2236770 6387657.7 2845348.1 6171500.4 8118660.6 4707541.3 4619219.6 1871387.4 1345677.6 2311418.3 2450096.2 1665845.4 1990880.4 2088155.7 1409443.7 2077764.1 1821490.9 945520.4 1723721.7 2108698.1 1785965.1 2410093.9 2612896.8 1360150.1 2082829.5 1811818.4 1815532.3 6977568.2 7868115.6 2030057.1 2358555.6 2334245.8 2132911 1425152.7 1865102.1 1912077.4 1166023.8 1764409.8 1691836.7 3484863.8 1034512.6 2233479 2813510.8 1561621.6 1713212.7 1623384.1 943684.9 1680436 3039175.8 2837740.9 3326272.2 1198483.9 104.0485_98.9 C09814 Benzonitrile;Phenyl cyanide;Cyanobenzene M+H Unique NA 104.0485 98.9 3 104.0528_53 3756276.8 2603328.5 3517632.9 3575625.1 5298192.3 6054661.4 6234925.5 7086741.6 7453298.3 6391740.2 2581268.1 5255431.4 5144655.6 7371605.5 6026730.7 6114066.1 6556215.5 6156588.5 4603162.9 6375664.5 6167611.9 6670490.8 5425093.5 4451624.5 5871027.9 3437399.7 3591482.8 3636536.3 6751036.9 2551492.8 7469792.4 6553585.1 4120526.4 4739744.9 6175126.9 4248609.8 5266508.8 6161300.5 7629183 5587382.7 5776503.2 5116702.2 6453848.5 5988342.2 6178590.9 5858661.2 6200088 7218941.9 3532977.7 3342112.9 3147058.6 2814561.8 3475468.2 3717007.8 4098166.6 4879459.1 6952162.1 7578481.4 4124255.8 6876608 6443536.9 8689615.9 4827188.3 4363147 6870580.9 5115547.9 6190407.4 4571743.9 4523481.9 5529768.6 9183532.1 5224467.3 6607996.8 6324080 3745903.1 3691228.9 4430567.6 6800066.2 5904450.6 5203104.5 4898357.6 4883487.4 4660162 5213575.3 7359755.9 6491365.9 7446448.9 5165348.8 6757844 4218906.6 5342463.9 4759277.8 4978209.6 4752352.8 5489188.5 5736773.1 5328015.3 3447479.8 3536071.4 2992402.6 2611078 3290927.4 3352820.1 4734699.9 5772974.9 4677339.5 6072315.9 5381683.1 5352122.9 7613662.6 6370277 5773188.5 7350503.5 6415987.6 3303346.3 5268959.2 4766641.9 5745585.2 4765868 6060763.4 7456652.7 7457739 7086100.7 3240797.2 4764122.6 6137464.3 4368517.6 6362786.2 3547517.4 7897732.8 5278275.4 5390335.5 6142010.3 6730230.9 5532018.3 4332090.6 5930171.2 3405405.6 6838166.6 4805865 6183211.2 4720271.4 6996577.5 5290194.6 5181734.5 5841590.1 3862749.8 3808629.9 2774453 3088631.6 4071674.3 3064480.6 6234892.9 3764276.2 3755750.3 4819544.2 6133156.7 5458905.9 4787788.4 4979304.1 6130141.4 7504382.8 3765099.7 6433788.3 4774609.3 5146906.9 5614499.8 5359228.8 6562964.8 5878605.8 5923554.5 5429103.4 5253350.8 3601459.3 2879636.8 5950204 4340263.6 5766678.2 5732729.6 6169140.3 8203997.1 4697521.2 5699249.5 6878005.1 7922412.2 6915291.2 5153587.3 5518499.8 4326902.2 5875027.7 6720292.1 6478534.3 7341606.4 9031723.8 5533351 5051487.8 3193034.3 3439663.2 2997177.2 3182255.8 3347344.5 3298320.2 6831916.6 5334531 6046881.9 7065428.7 6498566.5 6963604.3 6171180.9 3521200.6 4703995.3 4916976.6 6380781.8 7403818.2 6024314.2 6249874.5 7718969.4 5555343.8 3944650.9 6182168.7 6823709.3 7049908.4 3737677.6 3508107 5911893.3 7105685.7 4107000.7 5594273 5641078.6 6603219.2 6060929.9 5326028.3 3987879.6 5590181.8 0 6313633.3 6245490.3 5398351 3238246 6256139.4 5252678.1 7230532.8 6429475 2929244.4 3090569.9 2758151.3 5300503.2 104.0528_53 C00580;C00624;C03871;C12109 Dimethyl sulfide;Methyl sulfide;Methyl thioether;N-Acetyl-L-glutamate;N-Acetyl-L-glutamic acid;L-2-Amino-6-oxoheptanedioate;L-2-Amino-6-oxopimelate;AminoDHQ;5-Deoxy-5-amino-3-dehydroquinic acid M+ACN+H;M+H+NH4;M+H+NH4;M+H+NH4 Multiple InChIKey=QMMFVYPAHWMCMS-UHFFFAOYSA-N;InChIKey=RFMMMVDNIPUKGG-UHFFFAOYSA-N;NA;NA 104.0528 53 4;4;4;4 104.0575_46.5 3688549.2 6310122.4 5516842 5596053.7 9278416.8 6821686 6712115.9 6404080 9535600.5 5348578.5 7035328.3 6404315.4 5814087.2 7309626.1 6562836.1 5487753.8 6659709.4 10524044.6 6592654.4 6548920.6 6246493.8 7905586.8 6177620.9 6107498.8 6631169.6 6106265.5 5803101.9 4879873.2 8224454.4 6921149.9 7375874.9 7291209.5 7581158.9 4991902.7 10645621.6 6745934.5 6719216.1 5984598.5 7275929.8 7492873 7319811.2 6481684.6 6933400.8 6390487.7 5148665.7 7288200.7 6337273.6 5712048.3 5958099.2 5400838.5 7724488.1 7731995.5 6351122.1 6058037.6 5405305.4 6091954.3 5911304.8 6545977.8 5637248.4 7254022.8 7340353.9 10579051.5 5960489.7 6730024.1 8184989.8 10109335.3 6720000 7314545.5 6538221.1 9054001.5 8468456.5 7169202.4 6073636.9 6256663.5 6608366.6 6495241.4 6769043 7662726.8 6463148.9 6164500 5509454.2 5976869.7 8989615.5 4284802.1 6004580.8 7080077.4 6459738.7 5766175.3 7892857.9 5769685.1 7316802.1 5190629.2 6289287.4 4825903.3 5645047 6198150.6 7762284.5 5491745.8 5292783.2 8715782.8 7386199.9 5661219.9 5681241.4 8290283.2 6290372.4 4546760.1 7192521.4 6189355.8 6288492.6 7436659.2 8047349 5878420.4 9094905.1 6973474.6 6328890.3 5724667.7 9353695.2 6639059 5631281.2 6178325.1 7173383.5 9387532.5 6683256.9 5908739.6 6046582.4 6295558.7 11763513.5 6027500.9 5197209.1 6169609.2 6159058.6 7075500.1 8038696.3 6819610.9 6494668.7 5951172.7 6391178.4 0 6181378 5615656.5 7647630.2 6487327.2 7050212.1 5493645.1 7237961.8 7427164.1 7406340.9 7694199 9641649.2 7123276.7 8311369.1 3059470.2 6154634.1 4030663.1 7117285 6410632.4 6104060.1 7412420.8 6582466.2 6789538.1 6517675.9 7422126.9 4584120.3 7983575.2 7722361.8 8814097.5 6333142.7 6386089.8 8088519 6068376.3 6315849.4 5553155.7 6804935.6 7230414.4 3950830.6 6769154.3 6663555.6 7349322.3 6497308.6 8485638.3 9048212.9 6787887.1 6534290.5 7420966.9 8285238.4 8755747.9 7961638.2 4802392.9 4703064.8 7508334.9 6035715.8 7347716 6940941 8758060.9 6747932.7 5942670.6 7619002.1 7210510.8 8118453.6 6468417.9 5248206.9 5294462 6377986 6329948.9 6658153.9 7121681.3 7007535.6 9581718.9 7456705.8 6739267.7 5670140.9 6203379.9 7616399.5 8775710.2 9677969.7 6494489.4 8494266.2 5598841.8 3844171.9 6905651.6 7277709.7 8439958.2 6009867.4 5290993.2 7179331.8 7459468.9 5432282.2 8597719 7018620 6431451.7 6072704.7 6339536.1 5052938 7887567.8 0 5903281.1 5990384.2 7061805.6 7032919.9 9038014.2 7054952.6 8508642.7 6724326.9 5068392.8 5098395.4 7539925.7 5066543 104.0575_46.5 C03140 N-Amidino-L-glutamate M+H+NH4 Unique NA 104.0575 46.5 4 104.0607_280.5 0 0 0 0 0 0 0 0 0 0 0 426726.6 0 874208.1 1011226.7 1520804.9 710900.6 869462.2 586092.1 928643.5 2020017.6 952224.1 709714.8 874168.8 1339941.9 2255405.8 2677059.3 1717572.2 854347.7 2315029.2 1206209.4 2191790 1435748.1 2120878.6 1614059.5 1384896.6 1600904.7 2078354.2 1574037.9 1858849.7 1963398.4 1405253.8 1468478.4 1400794.8 1988300.6 1722176.9 3146420.6 2129497.6 2417243 2155723.9 2965500.5 711801.2 2272109.7 326019 985298.8 502814.7 1026906.3 537291.4 1427522.5 287409.5 1695056.2 1969514.5 1512919.6 726878.3 1485303.9 763093.8 1581959.4 1762158.5 2148947.4 2035849.8 575254 1547635.1 838936.7 1686462.2 1615587 2860787.6 2704960.8 2172266.6 1762205.6 2027965 1786717.9 1997979.8 1357947 2121361.4 1311866.7 1869193.9 3037439.7 985539.6 2076954.2 982527.5 2280693.8 2426850.2 1743599.7 2510506.2 1373864.1 2288281.7 1683218.4 1390822.9 2639859.5 2871414.4 926761 2134592.7 1554273.1 1949924.4 1393150.6 888695 1884584.5 1646555.3 2486717.4 1746601.9 1645916.4 2007427 654271.2 2237464.2 1216447.9 1267741.3 1605143.2 1571076.1 2025398.5 2580745.5 3011183.9 1911031.1 1210774.9 2031151.4 951433.7 740248.7 1379618.3 397579.8 1518912.7 2165452.6 1340128.4 2431012.9 1458470.8 1157922.3 3258432 2631806.2 1120904.4 1480197.7 2406703.4 1309393.1 1371429.3 690228.3 1039272.6 2084818.1 948005.7 1900291.8 2914945.3 3146561.5 3899641.6 3350758.7 2093426.6 1166491.3 954836.1 1121785.7 1440416.9 1328777.5 2509259.6 1578494.3 1298657.4 1870551.1 1327635.1 899078.2 2710659.5 607061 833868 2856540.7 2136736.9 1825084.5 1644704.4 1975509.5 634605.1 1418961.3 710562 1294346.6 688080.1 2613008 1219571.3 1759410.9 2107121.4 1351454.1 2306909.3 1017888.1 1868284.9 2285188.7 1442386.3 691559.5 1937481 3287013.3 2408926.7 493262.8 2420646.1 2596780.6 1802577.2 2595498.5 1456388.7 2066109.2 772159.9 2638489.5 2393347.3 1398034.1 1533225.4 2667747.1 830594.9 1255778 1766160.3 866756.6 1521051.3 1465685.9 1918059.7 3847713 2160167.5 1621420.5 1194201.2 1265072.4 1517401.9 2129476 1685448.3 1748654.1 2152901.3 1607234.8 656659.7 1455490.3 2567057.8 2238443.4 435727.1 2668341.2 2030465.4 422592.3 3237985.4 2086097 2711791 1921443.2 1613110.8 2152423.7 1561703.9 1980628 838930.3 746221.7 805328.6 1157944 876839.6 2965985.1 1885709.9 1236527.2 2302474.8 2533185.3 2670225.5 104.0607_280.5 C07499;C12590 Phenylethylmalonamide;2-Phenyl-2-ethylmalondiamide;PEMA;Pheneturide;Ethylphenacemide M+2H;M+2H Multiple NA;NA 104.0607 280.5 4;4 104.0608_17.3 0 0 0 0 0 0 0 0 0 0 0 644705.4 0 682491.3 648264.6 619908.4 629311.7 661557.2 1877864.8 752443.1 723769.3 744323 772127.5 766739.2 733316.5 774390.3 777657.4 791277.8 835810.9 774040.6 831234.5 822037.2 812080.3 866845.4 817670.2 867249.4 869584.2 875755 853452.1 875622 875714.1 886193.3 799123.6 873980.9 909003.6 1031903.4 940099.5 890549.5 1014391.7 941304.3 948429.6 615149 592668.5 593076.9 696312.4 687962.7 612167.3 564952.1 694194.3 760471.5 700924.3 763797.6 850967 893343.7 820110.9 870239.6 664153.8 923284.3 1006836.6 1191045.7 1027806.9 900735.7 1331713.2 988080.9 779428.6 828111.1 862952.2 899635.2 883501.8 1035594.4 904522.1 1105348.7 1264662.7 1067006.6 982735.8 1025756.6 1132712.1 1147328.4 994389.5 1118080.7 1065051.7 1078619 1154375.3 1114392.7 1067135.7 1432905.5 617715.4 772396 992463.2 1038233.1 888933.6 776540.9 835936 932132.1 1227935.7 939135.6 925860.7 873100.9 871002.9 754998.2 1011446 898018.1 895547.9 884252.2 909566.5 964951.6 918026.2 856946.5 873914 952362.3 929940.5 914080.6 914032.8 832263.6 1029135.7 922310.5 797689.5 929088.9 1051301.2 884875.1 1059925.9 1003864.2 871587.2 1171948.4 893251.1 963407.7 915075.6 2140985 935347.7 709601.8 879739.8 1001932.9 1217959.7 942145.3 881769.7 1085447.4 886466.7 1089369.8 1214756.2 818477.2 1036051.9 1080123.6 1127971.4 919589.8 506385 745465.6 1110370.8 862963.7 845823.4 1008832.4 900089.6 810818.5 781611.9 1099782.1 1047055.3 804652.2 795067 802066.6 782417.5 1012187.7 1279032.7 780246.6 705481.4 817198 724457.6 1045153.6 871253.9 833816 750391.6 1271012.6 822399.2 774229.3 969211.2 1073901.9 1162711.4 1036136.4 884293.4 656540.5 855969.7 854018.9 1028027.9 1025332.6 1238829.6 861625.6 1333239.6 1171422.8 1011664.6 1575102.5 1120014.8 707891.1 792868.3 632391.9 942103.2 1191756.1 919279.3 1326254 847829.5 1190833.9 757962.7 1182258.7 824704.6 913721.1 801105 863963 811432.3 894079.6 1030514.6 1008416.7 1049323.4 1366308.9 1297862.5 1168360.9 987316.6 975651.3 969999.4 846175.2 894166.3 912392.7 954044 908743.4 917693.1 962169.8 1091804.1 935379.4 669499.3 971889.3 872388.4 986611.9 1207123.2 807345.2 1516945.3 802279.4 812402.2 621144.7 644341.4 893652.6 1038186.6 104.0608_17.3 C07499;C12590 Phenylethylmalonamide;2-Phenyl-2-ethylmalondiamide;PEMA;Pheneturide;Ethylphenacemide M+2H;M+2H Multiple NA;NA 104.0608 17.3 4;4 104.0706_60.6 39246104.4 41396113.7 32489521.4 32342297.5 54405482.3 53089690.1 42329658.3 44426081.7 75632487.6 80021459.9 31153647.1 64348240.5 50240293.8 49195142.9 46955308.6 35979416.9 46540489.7 55006198.4 60678454.9 80026931.1 99655106.3 52452143.6 35928768.1 42208559.1 46675055.9 30787056.2 28091848.8 58017436 60318782.3 36988378.8 47079304.2 45789230.4 40858563.8 93646200.2 46697914.1 42886793.8 42390981.2 44232624.7 42175218.2 49361022 46636517.4 63885355.5 46008066.1 73604187.1 78209030.9 53694557.4 36559330.1 48606291 33646194.8 32965597.1 35991326.4 39656531 30024484.3 36843696.1 41087384 33957570.5 72169402.4 70801281.2 73388828.8 53792159.2 36072177.3 76574449.2 52137645.5 58622209.5 47133855.9 62603140.8 46773840.7 62516642.6 69182991.6 63310209.3 62628259.5 45230466.3 66306613.2 41760386.1 27815952.4 33009623.9 40898210.6 76307854.1 20732308.7 68008693.9 49321656.8 65595953.2 80933354.3 42582071.7 72726230.5 37589297 64501764.6 61350828 50884659 50194704 37815825.8 56841923.6 39557817.1 32133752.7 39449673.7 23356810.9 38353171.9 35576542.6 29456234.5 38118302.5 42254396.9 32246535 30317937.2 40532086 48026859.9 38928019.1 62693428.4 33571064.5 41814547.1 100817338.1 44665206 51070415 51246062.6 47231717.8 70969028.9 59458787.6 52559644 48424812.9 36058568.7 44413741 31303646.8 57617421.7 48701175.5 30240899.8 98373170.2 53836819 34771877.9 42809683.3 57621137.3 84185560.8 36057794.7 48080194.6 61981278.4 56780228.8 38355250 40228395.7 55098146.9 61576541.9 39635776.7 34064096.8 46961605.9 55623692.6 36237593.5 53995405.3 42821833.8 58687997.2 28639197 41299076.8 53235441.3 40076855.3 36992502.7 21058337.5 50729669.4 54489580.7 57942861.2 40121879.3 28482590.1 40906510.1 41359267.9 46337615.3 44122618.6 43164032.9 35370483.2 56664266.6 66992216 69558096.2 74139514.2 38911748.5 44496264.4 30422572.7 57185932.4 61077894.4 51329164.8 31632438.3 25601253.9 43687525.4 41518825.6 52278242 108876955.8 52251774.5 46359823.6 63418234.7 43474201.4 48767395.6 55101043.4 51033777.9 57814620 60060521.9 92774523.9 40613098.4 50322415.4 41577059.5 49503853.2 49030563 55950022.5 52870888.7 33060765.5 20974156.1 37116605.4 37531582.1 28625500.7 26963143.5 57318146.5 35481702.7 76382615.8 57429134.3 70717018 60930556 65181506.9 37280906.7 37838945 37475571.9 67280656.8 41421115.2 52801256.8 54113360.6 61411053.7 71596663.9 55928956.4 88696877.3 56772601.2 65844686.2 36272940.3 31713398.3 44349732.8 57045801.1 69091372.2 45605257.9 41846780.8 71332510 71156681.6 61581553.4 54556557 44263936.7 22091418.1 36259946.7 54970125.1 48749385 35281864.3 54226534.8 29058933.9 34179316.6 49702511.4 30548827.2 26819655.2 35579167.5 30379828 104.0706_60.6 C00334;C01026;C01205;C02261;C02356;C02721;C03284;C03665;C05145;C11109;C11735;C19514 4-Aminobutanoate;4-Aminobutanoic acid;4-Aminobutyrate;4-Aminobutyric acid;gamma-Aminobutyric acid;GABA;NN-Dimethylglycine;Dimethylglycine;(R)-3-Amino-2-methylpropanoate;(R)-3-Aminoisobutyrate;D-3-Aminoisobutanoate;(R)-beta-Aminoisobutyrate;D-2-Aminobutyrate;D-2-Aminobutyric acid;D-2-Aminobutanoic acid;(R)-2-Aminobutanoic acid;(S)-2-Aminobutanoate;(S)-2-Aminobutanoic acid;(S)-2-Aminobutyric acid;N-Methyl-L-alanine;L-3-Aminoisobutanoate;(S)-3-Aminoisobutyrate;L-3-Aminoisobutyrate;(S)-3-Aminoisobutanoate;(S)-3-Amino-2-methylpropanoate;(S)-beta-Aminoisobutyrate;2-Amino-2-methylpropanoate;2-Aminoisobutyric acid;3-Aminoisobutyric acid;3-Aminoisobutanoate;3-Amino-2-methylpropanoate;HBA;N-Ethylglycine;n-Propyl carbamate M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=BTCSSZJGUNDROE-UHFFFAOYSA-N;InChIKey=FFDGPVCHZBVARC-UHFFFAOYSA-N;InChIKey=QCHPKSFMDHPSNR-GSVOUGTGSA-N;InChIKey=QWCKQJZIFLGMSD-GSVOUGTGSA-N;InChIKey=QWCKQJZIFLGMSD-VKHMYHEASA-N;NA;InChIKey=QCHPKSFMDHPSNR-VKHMYHEASA-N;InChIKey=FUOOLUPWFVMBKG-UHFFFAOYSA-N;InChIKey=QCHPKSFMDHPSNR-UHFFFAOYSA-N;NA;InChIKey=YPIGGYHFMKJNKV-UHFFFAOYSA-N;NA 104.0706 60.6 2;2;2;2;2;2;2;2;2;2;2;2 104.0875_43.2 16940202.2 28702820.1 16802595.3 16450009.1 11419079 22015850.8 18822808.6 11084834.8 20159627 20745048.4 7135988.2 19048817.2 17353333.5 14265165.7 15662332.2 13321788.5 7824835.6 18121588.6 23427095.2 19979527.4 15205669.9 11075393.6 17406779.8 17376160 15738762.3 18502389.7 18194496.9 29500176.1 12711919.5 7502314.8 6486799.8 10484245.1 14507364.7 13038974.9 18884254.9 11052713.6 14075177.3 16520319.5 19844273.6 15524049.1 16399091.4 15662723 19045735.3 15315807.2 13225756.7 17258727.1 14572698.9 9445521.7 15939395.5 14779032.3 24167073 33399042.6 18808386.1 20311411.9 9921116.2 15544928.1 15738144.1 14975423.9 16407386.9 15863540 16602304.6 17429263.3 18081424.8 9143483.4 17460109.6 21077004.5 19177326.2 18356123.8 16258922.7 17793401.5 11460866.1 18145366.6 13669005.3 13659033.8 14740747.1 19361443.3 17305643.7 17220923.7 14937785.6 16767976.7 13294334.4 19742561.6 22294402.1 6056381.6 6883463.2 17312435 6015765.7 16458397.9 16883415.2 10551606.8 17277946.8 12051006.2 15405891.1 16410020.1 13058248.3 16237970.6 21996773.8 14436792 16693406.3 28809978.3 27603237.4 15641559.1 14998506.2 15759149.7 16032731.6 14412633.8 16801068.2 16409206.4 19665871.1 23489119.3 20500943.6 16178832.4 19054260.3 17578115.1 19287731.6 14939783.2 14493679.2 19723066.1 20588277.3 13544812.5 14665443.3 17743567 12660890.5 13466034.5 15253022.9 12484143.1 24660341.6 9930087.8 13698357.4 18537977.2 15933942.7 20816067.8 21422241 14985755.2 16557566.5 20008201.6 12728247.4 6442888.9 16005603.4 11720384.7 16760325.4 13495220.4 16275324.5 13163614.3 21807194.1 14940728.8 21192665.6 20797060.8 37513402.7 29361759.6 16466580.7 4588004.6 22445274.4 19813969.3 16714443.8 20169443.2 14004512.5 17992570.5 14477306.6 20209647.5 17080053.5 18319069.6 13585297.1 16105169.1 26783580 29490909.4 16643198.1 11164629.7 18145096.1 17804178.9 17680848 12992523.6 18773706.9 18600348 8385402.3 12045469.8 15130688.9 17895683.2 19240866.2 19942393.6 14700297.1 20111789.8 11995787.7 8042040.3 19923735.7 14113891.7 13936437.1 10499156.6 16184329.7 20328646.2 16342178.7 14166114.9 13591395 18160897.8 18418478.2 18902398.5 20961726.4 13586439.9 24799785.9 29148376.1 16856906.8 14638595 19222564 23323006 21835743.6 19814567.1 23119008.8 19917612.4 19043868.7 15990704.2 15517226.8 18744468.7 24997879.7 19087440.3 20894144.1 15842335.8 17970295.8 17062991.1 15127677.4 20265198.1 17911430.9 24154404.1 17403165.2 17819575.3 15339541.6 18395719.4 17612287 19179854.8 11227656 19923357.5 8832793 22373530.3 7732354.9 5617267.8 13695904.1 7111671.1 16969367.4 6794897.1 13348873.8 14911608 13157041.8 14526700.4 13066319 11058926.7 8454209.9 21663188.3 16190171.6 104.0875_43.2 - - - - - 104.0875 43.2 4 104.1002_46.3 12262428 26066105.6 4955338.8 8036574.5 4744028.1 10881673.1 10590135.3 11155234.3 10036882.9 7785367.4 5437227.1 3876599.6 12701259.9 8177109.3 8135457.5 3202443.3 8445915.4 8280405.3 7425615 14873529 9419761.7 21740965.2 6115294.3 3467882.9 6327593.2 6250838.1 3647804.1 8682259.2 9276865.1 4651007.6 7519984.2 7757350.3 12081561.9 6217938.4 13831538.6 6732564.9 6245381.4 7809443.5 4378214.7 8293664.8 3797850.6 5651644.9 5518779.6 6851268.6 11346611.9 5688901.7 4834676.2 6400146.4 4256737.1 8103729.9 11008851.6 16923904.3 13298873.2 10360862.2 7545238.1 7200354 7833412.3 12032914.6 3687412.1 12843124.2 7390634.4 5195254.4 4987632.2 5585034.1 9444108.3 5429770.4 6618064.4 4305013.9 4407800.2 10664697.5 6654305.2 4887577.4 3134618.7 15336222.7 15816566.3 14194166.3 4295396.9 4411001.6 8309992.1 7796580.5 5127006.8 12611654.9 14765158.8 9002170.9 5730092 8581239.8 6147721.2 3113132.9 10031454.5 3960607.3 9643977.3 8718905.4 9348079.6 7875220.5 6609061.2 4074572.2 18544911.2 2841347.1 3063044.7 20080148.8 16501981.2 4886150.5 4761337 7941831.6 8373376 7720911.8 11855137.5 11718332.2 10565262.8 17684388.8 6556298.3 5758350.1 5173259.7 4942966.5 5452856.7 6736458.3 9260856.7 11099511.5 6469762.8 4042797.2 4730239.7 12533150.5 4948958.3 5312564.8 4189074.3 5626671 5760425.9 4721956.8 4253508 7196619.7 13543778.1 18295256.5 11287258.2 9319320.3 6782432.7 8807327.5 4330347.4 4272969.9 10525479.6 6801122.4 12235192.9 6763095.5 11550650.9 5329678.5 6312192.7 9683019 5328482.3 11515411.1 26544664.3 26923110.8 18899561 4708014.3 7290782.5 8457637.4 9552992.8 7796097.4 5281401.3 9556837.2 8529081.8 4858834.9 8441913.3 9917740.9 4676141.3 8881068.7 7654547.5 11201371.6 8230539.5 6014795.7 5653487.3 6423535.1 6120964.7 8674766.7 13460569.1 18784243.9 4709425.4 4729918.8 8284799.2 11141128.7 8924056.8 8334280.5 9369375 13063597.4 4551188.5 3649770.3 5330882.9 4342847.8 7466027.1 5255645.1 9428094.2 14400218.4 5365684 8285715.5 3573086.6 6012141.3 8821620.3 7064894.6 17393960.3 3889962.7 11836351.2 22146633.7 4315619.4 5882021.9 6168434.6 9388751 11440416 5149343.6 10432961 8648851.9 10342635.1 11638666.8 9106626.7 6495092.6 15751551.5 6278510.1 11647157 3998955.9 4460363.6 7574728.7 3578437.8 5566343.4 4978223.8 17228677.5 4439293.1 4751383.7 7214801.9 6634955.9 7010029.7 9271530.4 4550369.3 12865027.2 9836639.9 9753304 6106572.5 2969217.9 7385927.5 2789037 11610986.8 8281166.8 7733217.7 9141235 6774987.5 5864810.3 4563045.1 7570575.3 4242316.2 22678884.3 14469386.5 104.1002_46.3 - - - - - 104.1002 46.3 4 104.1069_43.9 3017379825 4127719788 2327648253 2352607795 2131010161 2438304340 2744108695 2388083340 2696394014 3262879099 2211077521 2911735340 2807972290 2287635089 3016900593 1828144485 1502823352 3153337555 3679301095 2941858178 2501321166 2336733531 2834537430 2847675216 2416744431 2551638090 2597607590 5135959460 2676481231 1819391079 2271080834 2230945378 3502882500 2122907548 2776301650 2946770813 2858381729 3035751864 2649568699 3048883848 2718586496 1869573655 2308452690 2301840378 2412228523 2257345175 2113843595 2014938756 2441173186 2283225416 4320891958 5274298540 2722168277 2337955614 1668581958 2738360394 2820335202 2760403479 2965371122 2776974656 2657816514 2451388281 2725423770 1894704741 2379499949 3872829342 3324862898 3567625761 2748490169 2784166040 2354085057 2993203419 2411303982 2220986185 2452614909 2482829652 2403695874 2537671849 2167793562 2619689889 2697429699 2913277969 3314083205 2249042600 2128443370 3105403432 1619486545 2370063383 2621512201 2388174991 2726338164 2705348613 2715366013 2364089497 1662312708 2438087531 3578134073 2073246677 2270767912 4229148201 4167162452 2108504383 2163491471 2332000030 2347535784 2308509220 2411542391 2509047286 2716923563 3350665580 2825183194 2123234487 2681534630 2495376531 2720764055 2329593620 1928620451 3040954709 2760482472 2085891408 2931637696 2679123431 2177395992 2109453226 2330871146 2378925597 3478843987 2120729928 2595743887 2983121232 2877361245 4179656349 3357571931 2372482611 3070371241 3921465374 2532232745 1813521817 2904819312 2550434049 3063139898 1979678904 2978178148 2357773651 3087235029 2734804701 2489405245 2566282181 5228699000 3637024020 3055289235 1744353430 3163452955 3424684487 3523552223 4255665189 2700856475 3037949193 2817882692 2772274367 2868199877 2719975763 2118279112 3097765293 4047483864 4460234063 2728309121 2264687402 2785866602 2492387873 3343945005 2232663655 2875622629 2462870976 1790461271 1941351550 2552779293 2519753742 2736904269 3081722424 2229729689 3199705184 2352834315 1678293236 2994840684 2648381765 2040857802 1699542828 2367251774 3667643046 2628372591 2193080151 2503256167 2973418013 2511687927 2826348512 2636794971 1616189588 3817909965 4533653662 2151588933 2261007366 2736248189 3769692807 3359055032 2773563503 3825201745 2662776100 2751298556 3004332190 2307257455 2717883900 3608275715 2784769697 3398077516 2118915855 2206812503 1918677528 1757288047 3083183740 2349344035 3347131550 2286003591 2334076041 2391707642 2774749504 3069437012 3457892004 2002896008 3287979910 1968589659 4017846678 2015972858 1831123584 2042365420 1962619514 3143937255 2495036854 2840941197 2140191189 3162660282 2745994725 2261745717 1965082482 1977770568 3411484936 2899642541 104.1069_43.9 C01390;C01949;C02020;C02223;C07329 Prenol;Prenyl alcohol;3-Methyl-2-buten-1-ol;Pentan-2-one;2-Pentanone;Methyl propyl ketone;Cyclopentanol;Cyclopentyl alcohol;2-Methylbutanal;2-Methylbutyraldehyde;3-Methylbutanal;Isovaleraldehyde M+NH4;M+NH4;M+NH4;M+NH4;M+NH4 Multiple InChIKey=ASUAYTHWZCLXAN-UHFFFAOYSA-N;InChIKey=XNLICIUVMPYHGG-UHFFFAOYSA-N;NA;InChIKey=BYGQBDHUGHBGMD-UHFFFAOYNA-N;InChIKey=YGHRJJRRZDOVPD-UHFFFAOYSA-N 104.1069 43.9 4;4;4;4;4 104.1136_45.1 12985744.2 16909483.5 12213716.7 13667191.7 10550192.8 7279527.2 11544651.8 15605755.6 18453448.3 11734808.7 8627169.6 10934694.3 14157547 6665116.7 15591336.3 6890239.3 8500581.2 11795816.5 12449973.7 7739872.8 12172663.6 9697179.3 16312699.7 9981170.3 11599286.4 5950744.5 4530790.2 31656048.3 24159114.1 8270068.4 7075353.1 7347439.5 11643459.1 15016042.2 6987548.3 13174809.4 10013853.7 14187321 8351404.4 15158905.2 6258677.2 6227542.6 9646457 14168831.1 5424853 15156940 4265255.6 4745160.3 4812703.9 14806510.9 29753891.7 25090444.1 4903630.9 9505708.5 7607175.9 4499109.9 11568556 12348961.9 13072575.3 11293710.1 11998268.1 3829677.5 8401554.3 6647344 5230579.3 14210533.6 13188186.3 14026390.8 9629214.9 10218424.6 4887372.3 19895853.4 15309904.3 13256202.9 17445591.4 16178138.7 9743582.8 15024089.8 8797863.7 13998040.5 8444501.4 10994278.2 28272079.1 5216808.2 9050983.5 16640835.1 3515522.3 11031041.6 13605371.4 5497890.1 6521728.7 9164601.4 16482172.3 6884644.3 4245945 13844410 15352901.2 17509760.2 4654398 28754489.5 25975956.3 10371226.3 11882627.3 13735172.6 14933280.9 7063629.6 15450586.2 16219707 15599600.5 16267163.7 14074290.3 6913231.1 14049111.5 8752340.6 9166524.3 3623112.8 7219864.5 17463130.1 11461888.2 6365528.5 10379768.8 18745218.1 4348567.3 9365739.4 8832452.8 7268369.8 23453014.4 4371086.2 11627819.6 13726143 13620953.9 21210865.9 23175570.4 4874205.7 9055907.4 19010891 10167612.6 8601665.2 16387301.6 6611371.2 12592468.9 7547514.5 5193575.2 5733227.6 17863508.6 15881180.5 8869161.7 7613313.6 31417508.8 14636772.3 10616887.4 4713676 9908550.2 16450957.4 17801200 27245850.4 9599498 13384585.4 8184221.5 7163936.5 7456649.4 13256180.8 6509954.6 10368491.5 28406389.4 22554457.8 15284097 12109986.8 8091939.8 8607939.2 13372740.5 10102541.8 12213475.5 5564974.1 5490433.1 6433575.4 15817550.9 16779646.4 12398547.6 16308066.9 8193909.2 21590720.7 9209215.9 2196950.5 23508805.1 13502752.5 9089714.1 1932166.8 13200946 20392770.4 8931727.9 13241824.3 7685993.1 19278540.8 10068341.5 7157038.2 8352385.9 14974278.9 21230333.3 30042263.5 4409130.9 6446714.4 3667447.8 15385727.5 11115301 9350434 12733564.6 10477575.3 14079437.7 15759006 17706269.5 16262771.6 9488053.8 6090403.7 22536252.6 13733822.8 4150310 7264354.4 4838200.9 20790818.7 14400496.9 11525103.1 15847076.7 4948432.6 9018296.1 13183773.2 12779929.6 14305611.1 6097260.4 23948008.1 17033846 24155189.9 5469803.8 6778663.8 0 4599081.9 12232930.1 4020754.2 13915585.8 9068072.8 15278916 10506453.8 7537138.9 10296173.3 8661014.5 19409512.4 14019986.3 104.1136_45.1 - - - - - 104.1136 45.1 4 104.1264_42.8 16301409.2 26920839.1 15836546.1 15830589.2 14856490.8 20797031.7 18852612 19793004.2 17658155.4 18150836.8 6808127.2 18508614.9 16417604.7 14192574.2 15942450.7 12729143.1 10214040.2 19734932 24847336.8 19930377.7 11623106.9 15186304.3 15195245.8 16294355.2 15479631.1 15779266.2 14495417 26832171.3 14643487.3 7786551.8 9314680.4 7867108.7 17947808.5 10268081.9 19041705.8 10878199.8 17363812.8 14109223.3 13423166.1 11298381.6 16106223.2 14467330.1 17040424.4 10569738.2 12344275.3 18436708.1 12689310.6 6760378.4 14474088.7 15817411.2 25999285.9 33071567.1 18177818.3 19777907.3 6951716.4 16563266.4 14157864.4 15184653.9 13328003.3 16277520.7 17977342.1 17378815.4 17834765.2 6277088.3 15924704.4 21875757.1 20311646.8 15455963.8 15271607 16558158.3 12226963.3 18434777.6 14155410.8 13601352.4 19353074.6 14832571.1 16308414.4 15715636.6 15594751.8 15902644.2 8596216.6 16835231.1 21185967.7 10219615.8 7286005.4 15644791.5 6439564.4 15482865 15978471.6 10956267.6 19089023.4 14992062.5 15462434.7 15873585.7 10288404.3 15233126.5 20330078.1 13967982.8 16821886.4 25567580.2 27119597.4 15059312.4 14634689.8 14699382.3 14655233.1 15250048.3 16607014.8 15956114.7 18428761.7 24442403.3 20076418.7 16573831.2 17264010.7 18793460.7 18500026.6 14972907.7 13550553.8 17106623.4 17885523.9 13050452.4 14989134.1 18305859.5 11938996.6 13112778.4 15789595.2 13483599.1 15583993.2 6170419 13636080.1 17894466.4 15510420.2 21679096 20025312 10956348.8 14081276.5 18871761.9 12787372.6 5070636.8 16377481 16058080.7 19128107.2 15097787.9 14555617.1 12062493.3 20900711.1 20402412.6 19979336.4 20620925.8 34980812.8 27017128.7 18656507.3 7996439.4 20713952.3 19378385.5 13618184.7 22407251.1 15861539.4 16909295.8 14761519.9 18170077.3 15273704.7 15721886.5 13623029.7 13760745.8 26360518.1 26745022.7 16932795.8 10643616.3 17247314 17519355.6 17982493.3 13727952.4 14370695.2 19717293.4 3328979.7 11768558.6 17383491.4 16767711.8 15589258.3 19412952.9 14635312 18372097.1 13252523.4 7231804.1 18592162.5 14537190.4 16480477.6 11452533.8 17151957.4 22430500.6 15827902.3 13381867 9988305.8 18370155 16266344.3 17209579.5 20927663.9 12652069.7 24218604.6 27338900.2 13875760.5 14045155.8 19471644.8 24446251.5 20938185 18524652 22687561 18888851.8 18123040.4 17111407.7 16260386.5 18111231.7 23770349.6 15007292.4 20541141.2 15689034.6 16394296 16409899.5 10967895.8 21770881.8 17947570.2 21899447.1 18154104 17289295 16243567.2 19150336.6 16102327.4 18213833.1 11632845.6 18800164.5 10911425.6 19494363.9 7350401 6792541.5 9144901.3 9274521.9 16537647.5 5884674.1 11813434.7 10223996.7 15697694.4 18118431.6 11936144.5 11028915.2 10140826.3 21196081.1 13847280.1 104.1264_42.8 - - - - - 104.1264 42.8 4 104.507_288.5 2929123.5 1057127.5 673192.9 694447.2 1866599.9 2720783 2691469.6 3368759.1 3881934 1949332.7 2661193.9 3106573 2228354.3 2934554 3867131 2536731.5 3291631.8 2859782 2709812.3 2961611 4307310.1 2404033.6 2756563.3 3160703.1 3386492.9 1541758.1 1306607.6 1777524.1 924772.1 3731930.1 2993198.2 4132142.8 2644968.2 2522198.9 2084892.4 2622137.8 1906868.9 2725392 2274337.3 3335054.5 2464102.5 3059684.9 2576021.4 2549905.3 3366629.7 2613619.5 2128331.3 2217611.1 432473.4 493541.2 1240166.8 812250.3 0 0 1145516.7 2361375.8 2504279.4 2514281.6 3596102 1636990.6 2376453.4 3763163.2 2140819.4 2354359.5 3225034 2863461.7 2715635.9 3876279.3 2919415.6 3426362.1 3021464.9 2812677 3108123.3 1699574.6 638439.4 756115.2 1576268.1 1974418 3665155.8 2695567.9 3171954.7 3298048.7 2616501 2068415.9 1882265.1 3636621.8 2971752.1 1678130.7 3047166.7 2137927.3 3434501.7 3072572.2 1742286.1 3512646 2792711.1 2617030.6 3311144.8 1023736.2 880993.9 669358.6 922463.1 949632 965625.3 1157971.3 1509379 1644643.6 2424151 2684301.1 3041758 2489561.8 956637.6 2746986.7 3151972.7 2928971.9 3396953.1 2753272 2731525.1 4062817.4 2662181.4 3221777.4 2127144.3 2774563.1 3052171.6 1046119.8 1072228.7 3231736.6 2076958.3 3307798.1 3698114.2 2634150.9 2933215.7 3192810.3 2944981.8 1726433.3 1318126.8 2080445.8 2723917.7 4082168.1 3871563.3 2216222.7 3466201 3148657.6 3451611.5 3282665.4 2895246.9 3658722.5 2064800 1516076.5 775653.3 538892.3 874605.5 400911.2 1963792.7 1693483.8 2100177.7 1813441.9 1684125.2 3293859.4 3661468.6 2219878.2 3675561.4 2624553.8 2247632.7 3027810.3 3044312 2699754.6 3493466.4 2078353.1 3000323.6 2423946.6 2501393.3 3071282.4 2946633.4 866335.4 1148236.9 2021954.1 1921364 2124110.7 3618773.5 3325600.5 2576753.6 3067136.2 3483736.9 2654013.6 2842420.2 3049377.7 3959840.7 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11754125.1 12262848.7 6835640 12651616.1 12499535.4 12067817.5 11773098.9 11650737.8 12489049.2 11957821.6 7404081.2 13357552.5 10447649 8315788.7 13361065.9 13906996.3 13455941.7 13883653.5 13829790.6 12297920.3 12436741.4 10149011.4 13192333 10296939.4 12936251.9 13078676.5 13116732.9 13036328.1 13118178.6 13614757.2 13618770.9 14180565.8 12946737.7 10540347.5 7224026.5 13089290.8 13789101 8790824.3 15175664.4 13176838.7 14371376.1 11918810.5 13561819 13759499.3 13695368.6 14351432.1 13206818 13313693.3 13876169.2 13460372.1 13119413.7 7441354.1 12095615.3 8488124 14396360.9 13980186.5 13689044.1 13959334.5 8434966.2 8094609.4 8462331 13575625.7 12176840.7 10634528.3 11935948.2 9285027.7 11369001.7 11122794.6 11962157.8 10189433 8473958.9 13311854.5 8990623.7 10755281.1 12989554.2 12156154.9 9169676.6 8372843.4 11846985.6 5953383.9 12536636.8 8628606.6 11649194.7 8624246.6 12189934.8 12374023.4 14252651 5045487.7 9191828.1 9226031.9 12398055.6 13198643.4 13471812.1 12440934.5 12351263.7 12114344.2 13195288.8 11839333.2 12228252.9 11740155 13079837.4 12232888.2 11769764 8658168.9 12066524.8 8962976.3 12762313.4 11779607.2 11222347.7 3616046.4 8445507.8 12617506.6 8684756.6 10966550.1 11587553 12210639.4 8304934.6 11370223.4 8385590.2 12534044.1 12097996.7 13804235.5 14313993.1 13735621 12407053.4 12430653.3 12136100 13763699 11560863.6 12484844.8 11143525.3 12808742 8937252.8 12754798.2 104.532_290.8 - - - - - 104.532 290.8 4 104.5467_98.6 1112045.8 5585319.3 3617927.3 3766611.6 1496274.7 1361511.1 1174501.9 1619524.1 2254853.7 1682925.2 1847128.6 1335048.4 881059.1 2009853.4 1854613.6 988912 1283782.7 1863945.9 2114363.3 1914009.7 1884672.5 1644367 1053521.3 1428882.2 1633165.9 6049633.8 5757499.1 1569167.1 2900130.4 1875241.8 1736013.2 1830522.4 2315188.4 2764570.8 6705188.7 1900273.7 2518039.2 2384659.4 2718750.9 1595481.5 2244437.2 2233849.6 2193462.6 2178121 2781746.2 4009715.3 2519251.8 2280867.7 3390139.5 3294553.2 8238046.3 7813928.8 6915899.1 7179765 1773741.7 1657634.5 2079370.2 2267867.4 1504252.4 1661765.1 2283654.6 2293546.5 2303706.1 2219468.6 2938871.7 2228109.9 1999000.1 1554737.4 1836670.3 2059179.4 1834443 1638724.7 1964449.7 1513390.4 6273275.6 7248533.1 1801870.3 2493159.1 1723247.1 1904565.5 1450551.4 2505491.5 2668345.3 2021373.1 1637430.5 1895365.1 1545910.4 1641545.7 1816417.1 1230060.4 1990108.2 1398832.1 1332070.3 1128220.9 1762977.3 1660780.7 1490095.4 3755151.7 3808270.7 6606930.3 7015934.1 4493381.7 4804692.2 1746599.4 2032451.5 1891916.4 2377485.4 1685082 1626924.9 2128524 2293777.7 2251429.9 2130079.3 2002200.5 2054809.7 1562530.4 1710701.4 1440023.8 1951836.1 1634470 1651613.1 2113227.9 1670616.1 4264512.1 2167260.6 1426476.5 2798302.5 1580948.7 1716722.1 1921830.7 1419342.2 1739211.4 2096273 2278098 1388937.3 1704439.8 1913249 4376451.3 1508121.2 1710591.2 1912279.3 1677330.3 1808536 1725190.6 2240216.2 2454860.1 6469073.2 6389378.9 10268716.9 4744661.9 6824226.1 633199.7 1047751.3 1088234.2 1457187.2 1174884.5 958621.7 1601777.6 1013297.5 1365876.6 1873122.3 2250459.7 1168128.1 1670566.4 2165441.6 5658461.1 1726773.2 1863142.5 2533622.5 1781681.1 1892971.3 2342910 2436677.5 9392503.9 1670089.3 1489684 1941418.2 2249737.6 2474780.4 3015571.7 2767438.5 3266194.5 1806105.4 2194198.9 2024576.8 1984007.8 2830459.4 1791228.3 3293333.2 2196910.3 2357004.2 2154581.5 2325731.2 2342954.8 1989889.1 2216839.1 5971196.2 3175574 6783230.4 8426233.4 5239359.3 4840327.9 1856640.4 1293638.6 2913221.5 2625185.2 1841434 2135240.5 2736355.5 1412208.2 2196278.8 2167067.6 787432.7 2002453.8 2488932.9 2305118 2340732 2781259.5 1433214.5 2471181.3 1940312.5 2102291.5 7711877.3 8067378.1 2132284 2379208.7 2271639.2 2451340.1 1489455.7 2011928 2089637.2 1204512.9 1592401.6 1658357.2 3320376.7 846177.3 2409257 3359064.7 1777188.4 1689361.1 1650294.4 1296289.3 1531457.4 3205587.2 3052810.9 4138753.1 1217008 104.5467_98.6 C03557;C03782 2-Aminoethylphosphonate;(2-Aminoethyl)phosphonate;Ciliatine;D-(1-Aminoethyl)phosphonate;D-(1-Aminoethyl)phosphonic acid M+2ACN+2H;M+2ACN+2H Multiple InChIKey=QQVDJLLNRSOCEL-UHFFFAOYSA-N;NA 104.5467 98.6 4;4 104.9923_64.2 11758633.9 6397024.5 12345445.9 11664551 15567184.4 16457766.4 21142666.7 15100429.4 13534542.6 11564788.6 17337805.2 15862930.3 13512058.3 17831091.9 16139236.2 15902964.3 14533285.7 13713094.2 11346981.3 11126876.1 11461964.8 19054566.9 19717984.9 17390908.2 14344671.3 11537983.2 12429729.1 19536075.9 14259087.7 17436657.5 13028353.7 16552213.8 10627913.9 18668030.1 15516008.9 14101867.8 11261982.4 13780944.3 15684170.5 10124512.8 9380287.3 13107022.5 11963079.9 13098070.9 15093513.3 15883547.4 10308518.4 11557269.8 11581005.5 10560527.1 5282310.2 5603373.9 11387976.1 13193621.2 11358969.2 12674497.4 11978357.2 10268436.1 24398684.4 17100196.3 14142741.3 17877809.9 15541678.9 18059620.9 19704328.8 12794063.6 12934204.8 16156349.2 13256336.8 10960598.1 12482890.6 12714029.2 13466948.4 13212436.4 13585125.9 12941514.3 13781872.7 18485470.6 14175460.2 12790630.2 14017707.1 17896418.3 14333134.1 14662159.6 18181382.6 13663736.7 12140509 15691137.4 11236746.9 15161816.9 19874751.6 11930302.9 11241554 17537497.4 12823390.8 15841925.6 14435222 12335082.8 13333924.2 6093346.2 7517702.2 13416088.5 13907364.2 22753304.8 14026496.2 17002589.6 13091217.5 11241439 13797437.4 12672540.5 18110711.2 18640867.4 12685748 15743154.8 14060386 10693075.3 12776238.7 17890081.3 16391711.3 11518871 18100263 12935331.6 11438196.9 11451378.2 11747107.4 10079061.2 9816967.5 15536314.2 17204416.5 16118822.7 16578005.5 10960916.5 11841215.7 11726521 11480025.8 18635391.3 14904683.2 9413000.7 15087647.4 14291488.8 16160007.2 10266426.5 16468045.5 15029663.8 13246738.9 20886886.1 16264212.3 15011009.5 7043505.6 7089031.7 15539298.2 8291199 17421078.5 15979101.8 16137508.8 21598550.9 12232532.1 19037940.3 13541387.2 13362622.8 12362713.4 12311630.5 16458974.7 12672015.3 13473465.7 14144375.3 11324869.3 10997665.7 17451491.1 19030922.4 17353240.7 15302488.7 17050121.9 14069264.6 9901581.6 14502004.9 11440489.5 15104702.8 12593092.3 13054028.6 13489224.8 12627606.7 13435125.7 12752793.8 14508836.6 12751352.5 21295754.5 11227843.9 19375214.4 11534343.9 10969558.2 15112183 11141182 10680208.6 15530183.2 16319766.6 13515405.4 8101027.4 6935455.3 5708060.2 10255299 10966562.2 11102866.4 20641542.3 15792137.4 15783030 16813478.6 17156803.1 18468843.7 14263995.1 12642919.6 16615396.9 13593738.7 17232417.6 13111038.3 17261104.9 13090420.8 17053849.5 11667502.8 13564237.4 12069028.5 14029937.3 13937335.3 13172348.7 13923378.9 12486485.9 21132610.1 18612592.5 16919117.4 14752682.7 11479826.1 10322883.7 13623559.7 13647309.9 7559184.4 12121927.7 12665160.3 18236161.2 13693664.3 13365609.4 17429914 13954618.5 15024138.6 13235551.3 12115863.1 4774509.5 12498256.2 104.9923_64.2 C00033;C00266 Acetate;Acetic acid;Ethanoic acid;Glycolaldehyde;Hydroxyacetaldehyde M+2Na-H;M+2Na-H Multiple InChIKey=QTBSBXVTEAMEQO-UHFFFAOYSA-N;InChIKey=WGCNASOHLSPBMP-UHFFFAOYSA-N 104.9923 64.2 4;4 105.0335_31.5 7013600.7 13464065.8 8283423.2 8770990.5 90809095.7 11821838.1 143608846.2 194023889.8 5398177.5 4269406.1 187068102 131705753.9 75117254.8 74043159.2 157672015.2 134601544.8 82701108.9 3379150.8 9953236.4 4106768.4 14846968.6 112488925.2 134551291.4 114395487.4 9159928 9264916.4 10664137.4 191953307.5 4243839.1 3849990.2 4681166.3 6027789.8 2153200.4 239923984 2696903.6 145703704 7892204.6 176483912.7 113875432.7 6562822.9 81360175.1 9650186.6 18923750.6 115542314.8 132907662.1 212984159.6 9209422.4 8256063.5 8464376.5 9628707.3 13774127.8 10095053.1 6856866.8 6297618.2 606207.6 5970386.6 103762654.4 0 159873243.7 149802806.1 4363851.4 164822541.9 132376898.2 145079466.1 170293919.4 0 4939749.3 150518670.4 10268211.9 2652749.4 4273462.9 5304796.5 3952341.7 12926544.6 5625407.1 5283655 176967085.9 170571050 18186609.5 5780160.7 95834771.1 146015268.3 0 161442785.7 125308684.3 95886843.8 546568.3 139183528.3 11604233.8 153020279.8 152638312.7 0 7636340.1 173866893.5 13591953.7 165380251.1 15134029.1 6076792.3 4771679.6 10352922.5 12756480.9 7377953.8 7062303.6 104551756.2 4427512.4 193019826.3 9511534.9 6657942.9 30564151 243471.3 148221389.7 140749665.8 4453760.8 122762350.9 1900760.8 103557626.2 3925604.1 159828472.9 151836191.7 5237774.5 65613992.6 6682706.9 6207618.1 6550380.3 119846.7 615635.4 1508985.7 123622417.2 152805260.4 137921214.9 135175436 12918617.1 5571679.4 22318664.3 5215981.6 265664329.8 138774222.8 11725864.3 141613986 184773101.2 147504317.1 84198.5 86367045.3 81257907.8 2990668.9 135311902.7 9070534.3 7638302.3 16430095.3 13640670.9 14189871.1 7184997.3 118424183.4 89607144 126116418.6 97377240.3 6645901.5 116552149.7 7996418 6422729.4 8232927 10051061.7 137213000.8 13915563.6 5451630.2 6341214.5 8113851.8 11566911.8 233962767.3 124466206.1 206757052.3 114311803.4 128933357 12068167.6 8056781.9 87410380.2 4480624.8 166677606.4 13151748.2 20970863.1 6935296.9 100706617.1 176599900.2 7374930.2 184066455.4 6409767.8 215198344.9 19272217.4 229929132.3 4541833.1 61684834.7 111833573.8 4327352.6 10958888.7 8959505.2 136394265.5 10169746.3 7272085 15846290.5 12010516.2 9709903.4 9079173 1293099.1 147630917.1 109943813.3 162117665.6 187230549.9 198153829.1 118953215.1 174425194.4 13954292.6 165413171.2 15118715.1 158245752.1 15323254.2 187466564 6535170.4 128056094.3 5543815.6 4338757.6 4999671.9 15532872 12412026.8 10460949.1 19499139.8 3808278.4 130681615.6 232039016.7 100667298.7 105574875.5 3227519.6 5013942.9 168348565.4 11216021.5 947673 6460764.3 159935187.4 97330695.8 4168408 7243249.7 98930115.8 3571309.6 70895831.4 7866686.2 7381331 13198650.4 10272434.8 105.0335_31.5 C05123;C07648;C19177 2-Hydroxyethanesulfonate;2-Hydroxyethanesulfonic acid;2-Hydroxyethane-1-sulfonic acid;Isethionic acid;Isethionate;Thioguanine;Dimethyl sulfate M+2ACN+2H;M+ACN+2H;M+2ACN+2H Multiple InChIKey=SUMDYPCJJOFFON-UHFFFAOYSA-N;NA;NA 105.0335 31.5 4;4;4 105.0368_32.3 4380518.8 0 1254694.6 1232113 0 3206950.3 8154214.2 2257236.5 5856121.2 1205103.7 0 0 947982.5 0 1191416.2 0 0 0 714142.3 0 744482.1 21821124.2 7691220.9 0 962572.7 1261366 1354541 2555793.2 21505318.5 0 0 3885526.5 1150186 0 0 0 0 0 3937572.1 1214791.7 5135647.1 0 1350665.8 0 2014849.7 4685882.4 1071686.8 0 1433796.7 1366044.1 0 1276987.8 0 0 0 1538598.6 2299786.1 2732245 0 1496085 0 4582028.8 0 6381683.7 0 0 0 0 0 1508935.4 0 0 1130860.7 23391070.9 0 1182465.4 0 7714961.3 948919.4 0 0 0 0 2903425.4 0 0 1477176.3 3078325.5 1699985.8 0 1935289.4 1276663.8 2209685 19257609.2 1679855.3 2647898.8 0 0 1416707.1 0 0 1546750.6 0 2080644.7 0 0 833622.2 0 0 0 2416900.3 2623963.1 3206046.1 0 0 0 0 0 0 1476755.2 0 0 0 1347027.3 0 0 0 0 0 0 0 16909933.9 1744265.7 2417611.6 999384.6 15934188.3 0 473263.7 1821928.9 0 0 1157882.2 0 1544185.6 1013240.3 16408886.4 0 0 0 0 0 457900.5 1787126.6 1474980.4 0 0 0 3229630.6 347047.3 1923945.9 5043824 1655563.2 0 0 512491.2 16014409.5 0 0 5067282.5 0 0 6302450.7 5881209.1 349249 256982.9 0 1793604.9 3610105.7 13938799.3 0 1536565 15444568.5 0 0 0 1147153.7 0 5967629.4 12933564.4 489607.6 1566173.3 0 1462916.7 0 878867.5 0 6461046.1 104704 0 0 0 0 4902081.6 8961311.4 0 6197748.8 0 0 7068171.2 0 0 0 0 0 0 4134815.7 7147406.6 0 0 0 0 0 1426863.7 0 0 2185701.5 0 0 1694582.6 0 0 0 0 1492612 0 1655966.9 0 2166918.6 0 0 1001136.4 0 0 1179492.4 1428091.4 0 5885565.7 105.0368_32.3 C02147 Dihydrolipoate;Dihydrolipoic acid;Dihydrothioctic acid M+2H Unique InChIKey=IZFHEQBZOYJLPK-UHFFFAOYSA-N 105.0368 32.3 4 105.0423_62.6 544295942.9 160105008.9 113373316.4 108801392.2 126068529.2 132673880.6 124177477.5 103364396.6 121030670 107923027.2 110876039.8 122685165.6 125016713.6 124668276.9 123283460.7 117698977.3 132336760.9 129041629.3 121455683.4 118670703.8 120967809.6 132180878.1 114664082.8 110853097.5 130586083.9 105211323.6 101608674.6 102857586.9 128647690.1 134655941.3 120957575.8 127640755.3 124562935.9 129278313.2 114813819.8 125416973.3 120259831 123372645.1 104317590.7 106099162.2 116730370.5 115344204.8 119822533.6 109647782.6 119249497.6 124725978.3 129300491.8 120450271.7 89342533.5 91166431.1 109664600.5 166736289.8 137921769.9 138311731.9 110882832.1 158760529.8 156685473.9 136000475.3 227462251.8 136586338.8 193676368.3 133128006.4 166208245.4 152766008.4 216063816.6 199785836 148915079.8 154569320.8 144188690.3 158270741.4 127882880.8 151215223 131843178 91222632.8 106893910.3 86633044.8 145666065.5 91853974.7 90582465.5 107024377.5 131188915.3 155071916.1 187670449 64731165.8 118352234.5 108220441.4 57650490.2 109629571.6 94278218.4 85037473.1 108796029.4 101018308.2 37249900.6 110032603 76529059.1 70846850.3 66676501.2 50132419.8 0 29728861.7 170039731.5 151644397.5 51898875.9 218345397.1 168436260.2 210325188 164097822.5 138029193.5 104016847.5 130269544.5 131653592.2 88362236 117691675.7 114779668.6 123748852.9 124902074.7 136966174.8 132397105.2 134710382.7 122561715.3 121850702.5 96375526.8 107927258.8 69883091.4 155798710.1 99187526.9 118224171.2 74610671.1 70194822 100331208.9 71415646.8 87683026.7 116314104.7 89018454.7 91741240.2 123015968.2 99228837.2 79049540.8 132206433.3 124276191.9 95497563 98050773 116026433.4 65137432.5 139786401.3 166137504.5 108901017.7 89477623.5 95945479.9 95904257.2 88976628.1 4433008.3 121312840.5 115314015.5 121350967.8 137655935.8 75097462.2 48786015.6 34743382.7 139431295.2 120048859.9 147774311.8 160338340.9 110491476.6 194650173 142606508.1 163460792.6 80481392.1 132724390.3 148878894.5 179743081 115908066.2 118288008.1 76124484 61715833.9 137390847.4 71728090.5 63127977.8 92327985.6 113686803.4 131774833.8 117480272.8 95351958.9 108059135.9 147215343.5 129051724.6 148378169.6 126974817.4 123213538.1 175820434.9 115130002.8 191795922 117392850.7 145578643.6 167590872.5 221061944.2 112286674.4 60993889.4 108710930.3 151263215.1 104526008.2 28433910.8 112584423.8 209670272.1 179950892 207058820.4 192579569.3 201644917.9 164658384.3 156597749.9 121088321.8 182459438 101307116.2 84840727.7 138853848.5 136009978.7 129186829.1 96817111.9 75529519.7 105583054.8 126249084.4 132511274.8 32563947.5 63903016.3 119680863 85125023.5 143082866.9 128518943.6 139960876.6 174916102.9 132704660.9 40830541.8 124607574.7 104636415.6 57576740.1 91795224.3 93595808.9 95619576.4 128508677.7 134450121.3 122336149.2 152204690.2 104718987.9 69753904.9 66075927.4 48327830.3 167811592.5 105.0423_62.6 C07714;C07837;C08294;C14695;C19261;C19262;C20155 Isosorbide mononitrate;Fomepizole;4-Methylpyrazole;O-Oxalylhomoserine;O-Oxalyl-L-homoserine;Nitrilotriacetic acid;Triglycollamic acid;Nitrilotriacetate;2-Methylimidazole;4-Methylimidazole;8-Oxoguanine M+H+NH4;M+Na;M+H+NH4;M+H+NH4;M+Na;M+Na;M+ACN+2H Multiple InChIKey=YWXYYJSYQOXTPL-SLPGGIOYSA-N;InChIKey=RIKMMFOAQPJVMX-UHFFFAOYSA-N;NA;NA;NA;NA;InChIKey=CLGFIVUFZRGQRP-UHFFFAOYSA-N 105.0423 62.6 4;4;4;4;4;4;4 105.0699_21.6 2455604.4 6119512.1 1875427 1871587.2 3689669.8 5504328.3 3631868 4334924.4 4640094.5 5264501.6 16127349.2 4394552.3 3148224.5 3516941.7 4044003.3 5204527.7 3882027.1 4927843.5 8566747.7 4784018.8 5025632.1 4172841.4 3268824.7 8578716.5 5305052.6 2115546.2 1303714.8 6362774.2 4311973.8 16840812.2 4055628 4733499.4 10673072.8 4002552.7 2605071.6 9331118 8995818.6 4134620.7 3911022.8 3971450.6 3108879.5 6129896.2 4530640.7 3449313.1 4701100.9 5633814.3 3516979.9 4042248.3 1803205.3 2209035.1 7133834.1 5733211 4101451.8 2208901.7 5653697.9 4587442.8 3928886.4 4983880.5 2942008.6 6059836.4 4574656.1 10374478.9 3300662.9 2512680 4612198.3 5556775.1 4150484.3 3016477.1 4958905.3 5137674.7 12482909.1 5732573 3347807.7 3933012.1 0 0 3428430.3 4063546.4 5937839 5454242.2 9404113.9 4823183 4979182.9 3683906.2 5098953.1 4161110 6783972 2200817.7 5116801.6 4972946.1 3598194.9 10064506.5 4763070.5 2854326.9 4725838.1 5286994.2 8503549.4 0 106406.8 11275225.5 7497772.2 839270.2 812190.7 3760723 6455056.9 6079848 4656603.5 3848560.9 5245854.3 5605625.8 2823392.4 6403001.9 4361885.1 4031147.9 13354485 2143183.9 11815820.6 10237821.5 4927707.9 5199481.4 2931227.5 12223243 3851768 0 7063221.4 5012204.2 2296205.7 3809217.6 7946662.6 3470577.2 3282735.8 8152216.2 5535020 7341020.9 3709656.6 5144151.6 3566429.6 34581.1 6642523.4 5313102.4 4936244.8 3895384.7 3322478.9 2819461.7 5419751 5046783 76929.7 1348099.2 7751237.2 7481883.6 1647215.3 550211.6 4966404.6 7908995.1 2228122.4 3489714 3063664.4 5325480.9 2907107.1 4694316.6 3530179.3 3396627.9 7407968 6158475.1 13287934.2 4698392.6 3803572.9 4171284.8 12596389.8 4486088.4 3979473.9 3318786.9 4228093.2 2172269.9 1919441.5 12254011.8 12430949.3 3145697.2 5919523.3 4094201.1 7910199.9 3018403.6 4477144.5 1514500.6 4836738 3449046.5 5795509 5165839.5 4481839.6 4254493.5 2959268 4607835.2 7872476.1 5235479.3 5933486.1 3059066.4 898659.3 1799657.6 9382694.2 6885269.3 679029.4 3036371.1 4167688.5 7231144.7 3790217.7 11573044.1 5231716.5 4044429.8 3295223.5 11826136.2 5122884 4933298.7 5964536 3928842.1 5001438 3559299 5519235 4551692.1 4135090.1 4801461 4736121 4251124.9 1286912.7 894376.5 6935428.2 5041562.6 15321123.8 4891560.5 4839988.5 5217808.4 5388483.4 6207798 3083270.2 4095072.8 1840380.4 4168007.9 2884527.8 5260147.6 15508715.8 3875623 3361969 4777427.5 4378390.1 2139531.3 859307.5 6652467.1 3683877.1 105.0699_21.6 C07083 Styrene;Phenylethylene M+H Multiple InChIKey=PPBRXRYQALVLMV-UHFFFAOYSA-N 105.0699 21.6 3 105.0699_228.5 681937.8 961711.9 762788.9 669306.2 1033142.2 1055649.4 517164.6 677401 1236864 1192342.3 848650.3 631094 1204052.5 963498.1 781589.6 698890.2 319594.1 916332.6 835363.5 819980.6 1226763.8 867891.3 619902.8 1205148.4 785592.1 1190736.4 1206426.5 916668.3 573918.3 912570.7 539843.7 1031530.7 1007420.6 830161.3 985781.6 812749.5 1411620.3 1316398.4 1085345.4 1296901.1 942238.2 1516617.2 1765754.2 819754.7 827877.9 934780.8 1070358.6 356218.8 883057.2 865955.7 701259.3 1433910.9 857049.7 1181451.1 970625.8 956833 1225722.1 600680 945526.2 1111161.7 745333.8 683939.5 582618.3 528277.3 1122074.7 1139976.3 331416.5 1259693.2 645575.6 779470.8 1549041.8 547797.3 1328920.2 1042919.6 0 1090932.9 786349.6 882662.8 789041.3 836976 697959.8 1256706.6 1473142.3 1062299.9 1002616.9 822058.1 424276.2 1200026.9 1021162 962901 829177.8 718051.4 841489 708210 963639.5 635065.6 624926.1 1361989 1047580.9 1014795.1 912221.6 1233079.9 1195434.4 846763.2 675030.2 884773.6 1446553.8 978483.7 565531.2 639736.6 467407.9 715282.6 950612.5 1085687.5 1000668.7 1389116.6 1096153 1125610.4 526350.9 723392.3 462520.5 1186121.8 1086554.6 1274787.5 1214722.4 586989.1 475529.9 808189 1216268 571766.1 1217509.2 655641.9 1001134 903228.9 1378497.5 503340.4 744019.8 967487.2 1150878.2 842115.3 743537.1 978786.5 947101.3 761360.5 883154.9 1151636.6 1223566.8 1328103.6 1255268.1 599259.5 577533.7 1175883.5 1050717.5 832074.6 1331189 946025.9 826861.5 889206.2 594353.1 1057191 732383.5 781591.4 907878.4 740698.1 1149328.4 1123275.1 717242.5 522064.8 868671.8 1288292.6 1322593.7 677737.1 876408 1185499.4 625840.6 752377.2 1101890.8 444726.6 1729080.5 1164395 722874.9 941082.2 678221.9 647431.1 490459.8 614617 716739.5 936324.5 1152889.6 1260631.6 1469009.9 930910.3 1467827.1 1144179.6 860833.1 1201270.6 1312769.8 1187745 981392.6 1401179 720601.5 1405603 516758.2 892747.3 1397236.4 1127208 1174970.1 989098.5 919768.7 998916.4 543281.4 1152861.5 642286.2 882683.2 892708.2 873661.4 571627 1351919.2 513824.4 750502.8 629022.7 1129087.4 1751030.9 1386297.2 961751.9 824511.4 1012870.1 1071891.3 725643.6 1055567.4 483334 487899.5 961761.7 1236057.9 1178113.9 783019.9 1071149.9 927395.7 719058.4 698725.8 626593.9 1197063.9 1011207.6 826804.1 843968.9 1240317.1 1131818.7 105.0699_228.5 C07083 Styrene;Phenylethylene M+H Multiple InChIKey=PPBRXRYQALVLMV-UHFFFAOYSA-N 105.0699 228.5 3 105.074_67.3 2333205.9 2572886 2911464.2 2075888.5 1414958.3 1500222.1 1307055 2438925 3015669.8 4196218.1 3978679.5 3545018.5 1443115.4 2587972.5 1398014.6 0 1559035.9 1522029.8 1862155.3 3422362.1 5899678.7 1888860.6 2162636.8 1874644.8 1364542.4 3476412.3 3697951.4 1724041.6 1624513 3063209.7 2052436.6 1587666 2206120.2 6717719.1 1780500.2 2043329.5 1627379.8 1418735.8 1518386.8 1283796.5 1389073.6 1708225.5 2935265 2205493.2 3373959.1 1954585.5 3259925.6 1176608 3243539.8 0 0 2394826.3 0 0 0 2105977.2 2926981.6 2992553 1465676 1267885.4 3293961.4 1811704.6 1057841.7 571212.6 1377413.3 1973733.1 1770465.8 2171564.1 1254106.9 2508320 2771191.5 1412369.7 3680499.5 4267010.1 0 0 3540305.4 3321934.4 3369826.4 1885349.4 2644193.3 2210080.7 2393979.3 1520699.6 2609269.6 915903.3 5506630.2 2183729.5 1609837.1 1063994.4 3285960 1226617.8 2736161.7 3969426.6 4111779.1 3491764.6 0 0 0 0 1701489.4 2038629.9 0 2016761.6 0 0 3816479 3226390.9 2576663.3 5896197.7 2393146.3 2151721.4 1420583.3 1559162.7 3554906.5 3925353.9 0 1291504.1 0 2574101.5 1974213 0 1917395.1 2655550 4931706 1513324.9 967246.4 972817.1 2299126.6 2643577.4 3147960.8 2781078.1 2085673.8 0 2223052.9 1539848.4 1619932.8 222777.9 0 2716742.9 1497893.3 2709497.1 0 1277138.7 1923063.2 1906000.7 0 0 4260514.7 0 0 0 1291336 2503462.6 5263417.5 2854407.1 0 1459779.2 1449308.2 1055990 1307413.9 2167255.2 2389316.2 1706118.5 3865831.2 2581181.4 2594972.4 3414683.2 2644230.6 0 2359937.4 2014166 2260195.2 0 0 1177466.7 1994532.9 897280.1 4391632.2 1644312.7 0 1350385 1827173.2 2230319.3 1343552.2 0 0 2544995.6 4796813.2 2106991 902360.4 2792271.3 3772501.9 2300459.2 3421859.9 3823858.3 2796950.7 746351.2 0 0 0 0 1261249.2 2014423.8 1868582.1 1191867.1 2260688.1 2023458.6 1192724.7 0 0 4202313.6 2262815.2 0 2544263.4 1985791.7 2210947.3 2712426.8 2823576.6 0 3036491.7 0 0 0 0 1611853.3 1847693.1 0 1663968.7 3789350 2968834.9 1950687.9 4049358.4 0 364659.8 0 1382938 2411099.1 0 973190.3 6146169.6 2781477 3425141.8 3683688.6 0 0 0 105.074_67.3 C19477 N-Nitrosoanabasine;3-(1-Nitroso-2-piperidinyl)-pyridine M+H+NH4 Unique InChIKey=BXYPVKMROLGXJI-UHFFFAOYSA-N 105.074 67.3 4 105.0843_44.9 21254707.4 7268278.1 8571321.5 9148354.4 23918860.5 8801233.7 14022487.9 7062213.7 7265406.9 7743693.5 7382043 9975447.6 13255393.4 11329694.8 9147118.7 11501906.9 8787150.7 7607902.7 6896166.7 8107940 8752512.9 8343822 9346287 10939145.5 8502583.7 6886353.6 7241367.6 7805183.6 7846810.7 8115187.3 7683173.4 8851757.8 7149180.2 8197763.9 18886749.7 7273406.8 7492730.9 8290830.8 11502769 8884073.5 12619973.6 10108115.7 8701123.2 20142498.2 23376226.9 22548616.1 22946571.4 22225395 7038174.8 12245160.1 16554972.2 7847827.5 11597362.4 16260003.5 11359966.2 10625933.9 10098001.6 16205115.9 17959812.7 16378475.2 15829161.9 15491368.5 6929768.4 1690338.4 11320414.7 19302650.8 11271408.4 14482207.3 16261397.5 16711632.1 5676700.7 6968882.4 14847232.3 15437924.8 1747413.4 2199476.1 13026962.6 17374276.1 11975318.5 14359827.4 6738229.9 12672874.8 20996161.8 9312491.9 15580386.6 1715865.2 8584678.6 15833812.2 16309820.8 11875255.2 16593642.8 7413496.9 9879553.4 19724683 10843044.1 8727402.3 5480069.5 8110080 6721717.3 2126569.3 4336144.2 5886382.8 5766999.9 8414544.6 16079098.5 13177249.8 14944927.8 14886787.6 16236451.9 15983761.8 17576225 11262528.3 15437538.2 16981675.6 16752172.3 17449172 14484630.7 7161315 17985038.2 10340528.3 14568535.4 6941715.3 11863170.7 6019848.8 15449550.8 7288104.2 21359840.6 5735724.1 9380232.5 10974302.1 12924662.6 5761192.1 16434996 7816807.7 15786549.1 1877125.9 4827090.8 21208976.9 2327826.8 23402965.4 19498310.2 14083429.4 15230210.9 14239105.3 15156960.1 15457309 15959546.7 17516038.9 13762983.5 10871421.2 17719461.6 3201960.9 7478779.7 2512646 15473873.6 961715.5 16045338.5 14614554.2 14485110.6 13232751.2 14821943.8 12864626.2 10778304.9 14207273.4 11240588.4 15340890.2 12627303.2 10722958.8 1612804.3 15004970.3 9555653.9 17319858.1 16985259.1 12785448.6 2598922.8 18538066.3 16375663 5852695 6903666.6 17116341.3 18821090.9 8206335.3 8720042.5 17764995.1 8790096.1 13275042.2 16263197.2 15919988.1 17807915.5 14033401.4 6279205.3 15464406.7 3855635.5 11273397.9 3360690 12276029.2 19400036.9 21461609.7 6838820.3 13915698.1 8985817.7 6532335.9 9152915.5 18975327.7 16887061.6 11995646.8 14852857.9 14590214.1 13497377 15568273.3 12924806.3 18243496.7 17404522.1 18729206.8 5518194.8 20796467.6 14567024.2 20645159.6 16403153.8 15910433.6 18337504.1 17746902.4 14569137.5 11136786.3 19958469.5 5420035.7 9978462.5 4991092.9 10342132.4 12845412.4 12456082.4 4527666.1 5789316.1 8314312.2 0 6042038.8 7497217.5 4683613.6 4986678.9 6237244.1 4860932 5759520 8381691 4431176.6 4760800.9 6695996.8 5715131 105.0843_44.9 - - - - - 105.0843 44.9 4 105.0972_46.1 14460630.4 5462250.8 4055221.2 11789875.4 13820845.9 8055767.2 6728840.5 8643021.5 4559265.3 5472730.2 4839886.6 11997571.2 11805029.2 6125982.3 4770464.2 9818553.9 6576088.5 4505421 7476744.8 10866279.5 9835279.5 17284430.6 7619494.2 4674266.5 6839760 4013377.4 8299401.9 11195138.3 15998487.9 6292120.1 7103530.9 10350601.6 6994275.8 6439142.3 7979432.9 4753126.4 6350485.4 8336232.9 5652479.5 6526229.2 13010993.4 10778658.6 5351182.9 17042456.3 23674747.3 7926105.4 17877039.5 20578592.6 7887173 4706324 14171968.7 7250195.8 11102667.1 13296426.2 9093791.5 7220774.2 6610397.8 10055346.9 3438101.9 12596840.2 4401208.9 6052032.6 4118616.4 10442101 4832574.3 11256021.8 5646300 8140783.6 4705188.1 3603784 7343394.8 7714280.1 12556611.4 7662500.1 16880893.6 10705918.9 16493060 17063253.4 16316842.1 8124136.5 5739142.3 19169371.5 13490070.6 4686645.4 15487927 2950564.4 4286158.1 7384444.1 14977436.1 13621914.3 9097846.5 9156081.4 13030749.7 21445900 9706627.3 4170157.5 9996822.8 9322345.9 6286220.3 3055055.7 6686369.5 7077916.6 9429974.9 3187105 11448826.8 11294728.6 12452907.4 13893900.3 12217842.7 12647024.2 6397870 4612831.6 13903885.5 5515657.7 11008830.3 10847155.5 4319298.9 7801049.7 4191078.3 11559717.4 5491097 16764373.7 11736276.3 4772495.2 9844965.6 9420479.9 20924439.3 11081173 5032531.7 9366317.4 11154593.8 11170220 10678232.7 4552992.8 11210473.9 4438868.4 4942583.2 27050552.8 5052990.5 16291410.5 15742098.6 4487105.1 12919900.1 8770381.2 8916697.6 5029675.8 4965400.4 13744182.6 15478538.8 12701847.5 12403704.8 7194324.8 2274781.4 2111742 16287589.3 4570123.8 11844199.2 5460197.6 10922703.3 11000387.2 12160385.7 9421773.2 10342377.4 18326610.7 5854444.4 6577843.9 12739670.8 2815613.4 2891783.3 3041535.7 12568228.1 18949665.2 8440610 13366769.9 2404348.4 12443952.1 13800726 6408025.6 7047347.1 20716494.5 13651761 6128752.1 9021953.8 17224211.3 7824011.9 11209660.7 9512151.7 13369626.9 8689449 11871671.9 12010390.2 11603482.4 13191953.4 5959735.4 2888563.2 3649457.3 15389577.4 12102033.9 10336684.1 13758228.9 10421790.3 5688922.3 12450984.3 10777949.6 7574476.7 2883370.4 5572626.5 13858942.6 9935125.5 10521529.6 11881805.9 3792929.6 12665235 12965916 4080644.6 16206831.2 9523761.5 7904084.1 18593682.1 20196345 5185027.5 8503051.9 16292739.2 17523022.2 4701878.1 9758889.7 14634518.5 5136305.1 7878080.4 18723316.8 2910877.4 2641945.9 3673849.9 10235306.9 6590761 7743298.4 6979445.5 8284765 4834101.7 9649069.4 8998428 6556830.7 7371624.9 7432578.4 3954498.6 14750306.3 5259737.1 105.0972_46.1 - - - - - 105.0972 46.1 4 105.104_42.8 3655107695 1786661148 2100492464 2181837192 3142299152 1907207543 1915467621 1931399042 1800254536 2203548624 1951965442 2285036098 2591150610 2167491661 2057171277 2088242616 1877483676 2038341773 1981086600 2094463725 2050004735 2062006416 2121818726 2274181837 2082590163 1862676854 1857808604 2341230900 2300271745 1772385038 2251290541 1812251580 2050117616 2049893790 2392321631 2087135692 2180033991 2369117135 2101029133 2520714549 2777555476 1867158694 1994041887 2803021583 3217654366 3044624047 3549800093 3383592758 1894635673 1890913932 3003310183 2321108456 2144714671 1705531552 2209368920 2318755795 2351659174 2657968009 3226505710 2604068953 2360999941 2096026306 2351175693 2213015162 2188244458 2840283821 2357723381 2422475123 2851991054 2496991466 2099185151 2079409213 2559868973 2454926311 1903594501 1471159993 2718193529 2859997300 2425949832 2410501247 2450932349 2682774850 3611714847 2236906929 2721115172 1853089547 2264409147 2405699610 2385043923 2504577742 2627732818 2458424002 2068078220 3002802146 1642311205 2317014269 2038862464 1637614051 1667264274 1153301995 1873092193 1782831321 1805417675 1818311815 2498341523 2325809075 2555155801 2308621305 2519324187 2418069131 2617966782 2192014554 2252487974 2401486176 2666896373 2552101368 2339425611 2268275046 2269254634 2270516035 2442439307 2304615672 2405019958 1872785277 2533559811 2179948119 2854369610 2352555399 2205859978 2208961251 2140819517 2089458787 2602674772 2294466022 2634792183 1977752685 2025881851 4374550644 2015680024 4108115101 3060766810 2129864596 2879690882 2744153299 2422653456 2159665495 2210009021 2192463562 2018360804 2041343631 3021473539 1582248645 1807139777 1831688977 3113833022 1144316078 2834286452 2472450285 2991439058 2686371939 2504436740 2739005028 3039679335 2607536539 2201695752 2962249573 2232322270 2388197766 1465892061 2205679578 2747984944 2844942411 2520479485 2171753838 1458521074 2594244789 2705876121 1587712855 1817946951 2666456187 2371955537 2357494673 1944431868 2962096900 2549833949 2544398787 2358918791 2412628484 2496110946 2406051363 2476388254 2440016717 2421239273 2107987906 2120437321 2387190958 2602866484 1619666993 1617916720 2285945882 2036225026 2151865207 2017747991 2711980467 2184279346 2572171350 2769858653 2316924999 2415832272 2757090688 2169705321 2694592769 2154257839 2633333221 2137647680 2790826943 2358094067 2498454890 2602641688 2140151881 2708153958 2431182998 1487083291 2241568006 2900258605 2320589266 2548971221 2102698366 2562618117 3092977728 2689213408 2156437522 2260728904 2734695718 1208118580 2819352912 2057049232 1797063688 2050200071 1936566471 2135301092 2612183841 2443937082 1487650865 1559932858 1535973496 2446858712 105.104_42.8 C07511;C09987 Mecamylamine;Versamine;beta-Skytanthine M+ACN+2H;M+ACN+2H Multiple InChIKey=IMYZQPCYWPFTAG-UHFFFAOYSA-N;NA 105.104 42.8 4;4 105.1103_42.6 107257388.2 232683082.1 113675881.9 114986582.4 121932533.8 120113293 120366645.2 127294427.7 146766530.2 171217579.9 114671069.1 155054008.3 149900368.6 122120273.5 146465523.2 95702659.9 90724994.6 130610363.4 188455198.5 158703339.2 172693328.2 127867397.2 112511543.6 145651551.5 149807556.8 131614705.3 124573266.8 281026773.9 138632283.2 89322361.6 93596360.3 121507618.4 178747119.5 115152927.4 150923517.6 155881724.8 148584622.3 152330286 137320154 162297613.4 152734793.3 100825828.2 137804249.7 144432914.2 130374547.2 151041688.9 110728399.9 112179212.5 130285979.2 123452998.7 238114980.9 286683627 152288278.5 154561716.4 88341755.6 137114531.6 144115558.5 138873240.7 130439026.9 139263235.4 114126401.3 141032115.3 150846820.4 91708341.5 136772884.8 199226341.3 184575084.1 181715280.9 143823612.2 151657664 118441461.3 155019408.2 122767432.3 118190169.4 138594469.7 136874945.1 138014314.8 136894325.3 115293665.8 136788776.3 141472944.4 153858060.6 179454321.5 116491758.5 109034837 157615016 74121721.9 141522473 131837229 123343039.4 145227901 135814595.5 137419456.5 123433363.5 83530329 127370942.7 180330569.7 114447974 116878896.1 241795421.5 231821464.6 117415958.7 116603242.6 127386442.1 116799422.5 119508752.9 126315170.4 127266108.6 147580581.1 182905752.2 154391132 110257390.4 136255892.9 136665452.3 144686986.9 115622440.5 109501546.6 148311306.9 150596428.6 111255250.4 144907016.2 154129928.7 113824560.7 114963888.4 126984694.4 123992885.2 179665650.4 108975312.1 129646916.3 161714438.1 144102400.2 219264184.9 189818024.1 120679547.9 158030505.6 209497590.6 123353031.6 75143803.8 151820533 129367443.8 169463725.4 113112073.9 145908013.4 132721537.8 166096789 140323250.3 144046298.6 140303700.4 287373673.5 242210919 168622365.1 92070336.1 159486344.3 173048634.9 186726508.5 225790793 135123773.6 161293563.1 145739757.5 146731810.1 143447085.3 113747741 135866301.6 157109445.7 217405566.2 226718779.9 167196301.8 114452725 142511721.9 133181253.3 176963443 117734683.1 149479350.3 138739031.9 80648325.3 99139655.3 132932876.8 134120282.5 138629195 159341558.5 116705851 165846094.8 119094076.9 88560150.6 154683412.5 137761656.8 120519034.2 85233593 125806101.4 184267418.7 133279974.6 120722882 126602989.9 149651832.6 134706446.9 156103136.3 138557459.4 89855054.2 210134306.8 251366469.4 111321103 120412415.9 140393004.6 197345338.6 176397902.3 152345427.2 200481284.2 140524584.8 146258128.4 162874470.8 117004680.1 141631110.8 184202279.7 156775267.5 178466111.8 114967069.3 111547573.5 107480800.3 85650823.4 159742136.3 124322078.8 174998170.5 124489626.8 115419124 121626673.8 139357806.2 157510702.5 178830807.4 105024968.1 175011965.6 106249670.9 212378926.7 106349607.8 93225359.8 101486380.1 98570932.3 156793559.7 127171018.2 139256416.2 143954729.3 161806239.3 145118653.4 112380754.9 102170900.1 106220570.9 215729360 146787555.8 105.1103_42.6 - - - - - 105.1103 42.6 4 105.1132_46.9 3657071 7424879.7 1537709 1668678.5 1904275.9 7898826.7 6657796.3 11375866.8 2304082.7 9650874.7 3077881.1 4808286.4 3784609.2 11590506.9 2105205.1 0 1617566 6609616.6 2327140.8 3089407.4 2634971.6 1330866.1 2552458.2 5333228.5 1977323.3 2119685.4 2179521.4 9667419.7 0 2190255.5 6279911.9 4915494.3 2686351.9 1173783.3 2881477.2 3032982 1856475.3 2331067.7 4659770.6 3729522.1 8144858.3 1692080.5 2470041.4 3143732.1 2778144.6 3074111.6 2426618 0 1365039.8 5126072.3 14971401.2 14252308.6 7147637.5 7770046.7 0 2010921.3 4681914.1 4408414.2 4767706.8 4569333.5 6767978.9 6740916.2 2143276.7 8918402 1536625.4 9777997.6 2832235.3 4502079.6 5717938.3 4828177.5 8024226.2 2453865.4 2137914.2 1679241.6 0 2519122.1 1761091.6 1817084.8 1820835.4 2066252.3 2004133.5 5133409.2 5320387.3 2019023.6 1853070.8 2443980.3 6703411.3 2390299.8 2292096.7 1957230.2 2610515.5 2439526 4794546.5 2095485 2266742.8 2313082.6 2776982.7 1414793.5 1828609.5 16609608.6 12769977.2 2913156.9 2468283.7 7106723.9 2781922.4 2300195.6 5629065 5037606.4 3003897.9 6241203.8 6864029.1 2369984.8 2710396.5 2717410.5 2925135.9 2519831.5 2534330.4 2748933.8 0 4171088.1 3043683.3 3219561.9 2875924.3 2634765.7 0 3658442.6 3466449.8 0 2997478 3173700.9 3171639.9 4229432.6 3453252.9 2700204.6 5579328.2 3618363.9 2622989.2 0 3108014.8 3959027.4 3621315.8 2484482.6 2913013 3244729.7 3287414.5 3559533.4 0 3091224.9 22077638.5 8533426.5 7517409.6 1864898.8 6490084.3 9389681.2 9805628.8 13375517.4 2909196.7 7915262.7 5302740.8 5796448.1 5688945.5 2586029.2 2463778.3 10163332.5 11304907.2 14096579.9 7423222.5 2155310.4 5440654.6 3110090.5 2371628.5 1757649.2 2088908.5 1853718.7 1749074.9 1742187.6 1846726.5 1966562.9 1923930.6 2671641.4 1614761.2 5024537.2 1579021.9 3342584.4 2219525.9 2209314.1 0 5763910.4 2087785.6 6417081.8 1764004.5 5508822.8 2200044.3 1816911 2009791.9 2230979.1 2269468.7 2423909.5 4017012.6 9555883.1 2749034.8 2938468 2506811 10827362.7 12919767.4 2602255.1 6779426.2 2604918.3 6080092 10011370.2 1939409 2490288.9 3249085.5 2989863.3 3858102.3 2287606.6 2377273.4 4281442.6 1851586.3 2707391.5 2947816.3 3024572.8 2700087.2 2688296.4 2410245.4 5518570.3 0 3346314.6 2015289 3386887.2 2514623.7 4136495.9 2221488.1 0 7482756.3 0 3249272.3 2283013.3 2486665.6 0 3510458.9 2767175.2 2318777 1799289.6 2374128.1 16908884.5 3208565.2 105.1132_46.9 - - - - - 105.1132 46.9 4 105.1237_43.7 18676474.8 8283213 16317039.4 15317815.1 19701725.9 9173235.1 11891616.5 10723534.7 13379576.4 8655526.7 8089599.8 16460536 16224896.4 12405540.5 11411101 15684824.1 8791145.3 11634774.4 7556323.3 10114424.9 8560760.5 8720610.4 11357279.1 16022290.7 9282840.3 7585948.4 7818734.1 14118519.4 8372450.9 8793289 8182578.1 8668057.1 7585725.5 9709715.5 17520568.6 7901631 15455147.9 11511654.4 13753737.7 8962438.4 17957809.3 12269970.7 12424342.2 19232558 20131057.3 22447237 18341840.3 19092207 7637437.8 11789512.6 20296686.8 16475971.8 13026568.3 16406900.7 13699524.1 13883586.6 12948497.5 16113821.8 16911101.1 16344233.9 14491306.8 16224846.7 10471269.5 14741754 15241916.3 15864548.1 5142811.2 12771564 14885216.4 17334698.2 5225976.5 5358455.9 13498270.3 13617486.3 703072 11316856.7 16548226 17662470.1 15865521.5 15054807.9 14917797.8 15501173.1 21353637.8 12646683.8 17521153.4 4847415.1 12738549.1 5433511.4 14534131.9 13683908.5 17356952.2 4914940.9 12451137.6 17630278.5 13894540.6 15559596.2 10722408.2 10925480.2 11685025.1 12581483.3 4706743.7 11258887 10822282.9 11553252.4 16500278.7 14221899.5 16686288.1 15003839.9 17001136.8 17956685.8 18774608 15665610.2 15713616.4 17695164.9 18494973.1 15468828 14701916 11247126.5 15134146.5 13392419.4 9403705 10807111.7 11748226.6 9669367.1 15387451 11828989.7 21758547.4 14893345.7 11993318.1 9810056.3 12540747 11703451.7 16564787.3 6406420.6 12387088.5 5411772.7 8567220.6 22180428.9 2289943.1 19533563.3 17926202.3 13461436 17394915.5 13231853.5 17533652.8 15887157.6 17130172.7 17227041.4 20468575.7 10675803 15324580.5 7921724.6 9970594.7 10411806.1 14980315.8 689476.3 15329730.6 11122879.7 14337718.8 17061736.9 15248511.2 17902867.1 14594614.5 14882255.8 12375607.7 14804655.6 13125634.4 11615546.6 1669763.9 14922291.8 16938192.5 18430775.8 16927041.8 15082859.9 6045245.5 14544656 18719189.9 8231388.8 11218508.4 14623381.6 16535727.3 15568750.8 12181188.7 18694830.6 11939526 15708623.1 14111134.8 14210096.1 16986418.9 14418483.5 14841694.8 14507561.9 13784533 9846483.1 11340512.5 12966195 20494869.5 21387631.5 2183187.9 14004200.3 13255690.5 13562330.7 11639628.2 18229118.7 12686623.6 18135776.7 17044829 17145416.4 16559201.8 12315999.5 15654921.4 16591244.9 12965342.9 13340518.3 15860387.7 18935874.1 17308237.4 20188987.1 17331117.9 17896987.9 16480350.9 17579870.1 17244798.9 15860840.9 17486186.7 11724795 9768369.1 7638178.8 13849642.8 16465191.6 15184866.8 6907374.4 7571367 12967170.9 9728233.6 15147410.1 4403567 4628019.9 7083335.2 11519942.7 4566338.5 5228325.3 10942715 9881123.3 4411363.4 12777397.3 10289398.7 105.1237_43.7 - - - - - 105.1237 43.7 4 105.4921_114.6 1282614.4 3457174.6 3397144.3 3785062.2 2384942.6 1950465.7 2084874.2 2397905.5 2766852.3 2372044.3 2388072.8 2249195.2 2444719.5 2802847.3 2486549.2 2479119.5 2373852.8 2509997.6 2582187.9 2255198.3 2450800.5 2210224.7 2077983.2 2293360.3 2644362.1 4284606.9 4051569.4 2658656.3 2801971.2 2376198.5 3135720.2 2585609.4 2616165.5 2595500 2384565.8 2623733.4 2790079 2833516.1 2958960.2 2440939 2461818.1 2374695.1 2400213.8 2310530.6 2586085 2353879.6 2564864 2914929.2 2984472.2 3507313.7 5273742.6 5367673.9 4295163 4211747.7 2824458.4 2099254.5 2469061.9 2355313.5 2124297.4 2471513.6 2197091.9 2577179.6 2353159 2333553.5 2569061.1 2583662 2298433.2 2392309.2 2479173.8 2627041 2295848 2516702.7 2414002.9 2664066.3 3659515.1 3450867.3 2528470.9 2436349 2470406.2 2338043.6 2559846.2 2296974.4 2634141.9 2265000.4 2262865.5 2661412.7 2362765 2281615.9 2706152.2 2128962.4 2260787.8 2193536.3 2532247.3 2058902.4 2497179.5 2504365.8 2941478.5 3205446.1 3408636.2 4398914.7 4165937 3283150.6 3061861.1 2127087.1 2055512.8 2461683.8 2453714.3 2197274.5 2391648.6 2735288.8 2011657.9 2480381.7 2430993.7 2413877.1 2560647.6 2271623.2 2462026.9 2550867.2 2449149.1 2659358.9 2506113.8 2280898.1 2361135.1 3426637.5 2512012.9 4074163.1 2494124.5 2167119 2648728.8 2680200.8 2505548.8 2526250.9 2574887.5 2490822.2 2639685.4 2380302.6 2639586.8 2264837.6 2624189.2 2373861.6 2721508 2876157.7 2677378 2555103.9 2497026.3 2579421.9 3599020.6 3269927.8 6078540.9 4081665.2 3532309.2 2537905.9 2104347.4 2478838.9 4898640.5 2299606.7 2246240.2 2502285.7 2686812.9 2492104.8 2277984.3 2293876.2 1891861.9 2263008.2 2101343.4 2599737 2302354.8 2588504 2487916 2342335.8 2565542.5 2605594.7 2612417.8 3748594.9 2997342.7 2859475 2605202.6 2679401.1 2657957.6 2306121.1 2451316.8 2958579.7 2926055 2667406.3 2596456.4 2779628.7 5254884.3 3443165.6 2578730.7 2719302.9 2468209.4 2462939 2748085.2 3019740.4 2649431.9 2611528 3065481.9 2760768.9 3998599.1 4532587.3 3481477.3 3274147.8 3340584.1 2103199 6147726.4 2810862.5 2428693.6 2514941.4 2419818.5 2701002.8 2410677.3 2128180 2320475.9 2493213.4 2609098.7 2609327.9 2818323.9 2511132 2638396.2 2797329.4 2704376 2381904.7 3585312.8 3602898.7 2372544 3004952 2331396.2 2458165.2 2447045.7 2364469.2 2580489 2444513.4 2715544.6 2593445.4 2506674.5 2688654 2617879.4 2674957.5 2526008.9 2446113.6 2715542.1 2086509.5 2539498 2794358.8 2980030.6 3129286.2 2479063.1 105.4921_114.6 - - - - - 105.4921 114.6 4 105.4921_293 1344885.9 2006300.3 1957433.6 2183115.8 1704105 1522910.8 1818803.9 805520.8 1085584.1 1746569 1020936 1066863 1880521.9 1687279.3 1343580.5 1962894.4 1679990.8 1223074.6 1743428.6 1428842 1050385.8 1690337.5 1710554 1269636.1 1963602.9 1312635.9 2164877.7 1988280.1 878424.4 1755611.2 1810918.4 1488614.2 1447185 1938324.1 2027610.4 742686.2 1744627.8 1380863.5 700135 1193468.4 2147392.9 2045038.9 1457976.6 1560842.7 1323136.2 1443653 1218086.4 1552883.2 1955225.1 1304658.3 1010944 2209405 2395369.5 1736626.6 993278 1052395.4 2009427.1 2226990.5 1752417.5 1933282 1344501.6 973002.4 2084549.9 1993194 2069060 1633310.1 867935.3 2003839.1 1273885.9 1667755.8 1422163.1 1626200.4 1471486.4 1101464.7 1128806.4 2098967.8 1605286.1 1267646.9 1612031.8 1553074.9 1735752 1113123.2 1406872.5 1489360.3 1674248.7 1146205.9 1259945.2 1797276.7 1223791.2 1087831.3 1356083.3 890217.3 1636939.9 1355374 1622258 1769470 1008482 1860968 1286832.5 1001803.7 1591664.9 1794466.4 986263.8 1520551.1 1514748.6 1239179.1 1932462.2 1515587 1945454.7 1139016.4 1253649.5 1467050.8 1980691.4 1784265.6 1551924.8 604455.8 2178243.1 1637339.4 892919.8 1043757.3 1993763.5 638402.1 1477181.9 2149372.9 1186688.4 1772047.9 1889288.7 1758890.7 1473072 1313580.4 1560343.3 1624658.9 1114015.6 1237567.4 1430489.1 1842256.9 1129095.6 1066340.2 1822192.4 1172774.7 1908202.8 913841 1363299.7 934842.9 1940326.5 1993932.9 2012740.9 1705982.6 1380094.6 2164129.9 2221117.3 2144001.2 1060574.5 1190038.9 2133533.1 1642723.5 1086811.7 1643513.7 1143648.8 1907888.1 1239798.5 1658996.8 1119586.8 1671468.8 1424410.8 1373368.6 1286509.4 1278895.5 1597083.7 1176992.9 1382569.8 1559340.1 1773549.9 982440.4 1217655.5 1883080.2 1967858.7 1512936.2 959051.8 1276573.1 1369937.4 1546842.7 1933894.1 1823766 2309213.4 1456905.9 1485943.7 2190035.8 821212.4 2020541.5 1443289.2 1631450.3 879534.9 1845058.9 1502716.6 1019752.3 1796587.7 1201539.7 1198602.6 1388856.1 1630518.8 1970024.8 2286942.7 1483857.7 1666907.7 2046653.7 1627926.6 1178531.8 1130393.2 1611195 1499836.1 1191739.6 2071470.4 2909473.5 1533844.3 1722221.6 1102976.7 2049933.8 1772169.8 1308777.1 874307.4 1144454.3 1604304.5 1514148.4 1499428.6 1763997 1146272.3 872870.2 1138285.7 1605220.9 1585521.4 1848874.9 1354271.1 1465366.3 1704449.8 1043514.3 1735379.6 1095081 887824.9 1542369.4 1711052.6 1532024.8 1754405.3 1434835.6 1217214.8 1278293.4 1156562.4 105.4921_293 - - - - - 105.4921 293 4 105.9813_120.8 0 7115656 7051671.1 1769871.3 4542508.3 5228814.5 1101373.4 5217031.1 5199965.2 1207076.2 2655560 5507195.6 2577484.6 3206137.2 4660311 4265381.4 1660394.6 3331568.1 3298877.7 4633646.1 4747401 3657912.4 3282625 2142974.1 2415470.3 424372 5273988.7 4784117.7 5235757.4 2752735 3926298 2618621.3 2182736.7 3811335 4216140.7 3293346.4 5245171.5 5277529.9 5320640.9 3640299.8 4034912.9 3186218 1752534.1 2625400.1 4734903.6 2139324.9 5479197.8 5415396.2 2112005.6 3423203.9 7319419.7 3057419.4 10539348.1 10402830.1 4080487.8 3687069.6 1902612.8 3703793.2 2545610.2 4090395 4117520.9 3792732.2 2355049.6 4255854.1 3124480.9 4233599.2 2844254.9 3190873.9 3571173.1 3562915.8 3997663.6 3969211 2801425.2 2666929.2 6971624.4 4102619.7 3026793 2118714.2 2073504.2 3708765.4 4163640.1 3287268.8 2639928.9 2508240.6 3347724.6 2827204.5 3979740.9 3961025.7 3886075.4 3638170.1 3967415.7 2573401.9 3264314.8 4371280.3 2050697.1 3341289.1 2829070.7 5497576.3 3440543.3 7219383.1 6953878.4 7049431.8 7797573.4 4515421.5 3709169.6 4120800.6 3395382.1 2149858.6 3401444.6 2528527.2 3243811.3 3165163.1 2622786.8 2323951.5 3182837.5 2321169.4 3749966.1 4151305.1 3642442.1 1941371 4105275.7 3890372.5 3400454.8 4386375.7 3028074.7 2866480.4 3923164.2 3970328.8 1439527.4 3575028.2 2705519.4 3632743.3 2892180.4 3393429.2 2556448.9 3435068.9 3993555.6 3802914.3 4636319.9 4037435.2 4364999.4 4323115.4 3244333.4 4095436.5 3603933.9 2682051.4 5152488.1 4095791 12489755.6 2021527.9 9007761.8 1741856.3 3617405 1413981.9 3888081.3 4820452.6 2518086.8 2871043.2 3086877.9 4101785.4 5452189.4 4145475.9 5240050.6 2203090.9 3121027 5393505.6 2423572 3492144.2 4183587.3 5448223.4 2039780.9 5496470 3888948.4 6562686.6 4441270.9 3140098.7 1767699.3 2440905 2598702.2 3555873 3021598.5 5200520.9 5575463.9 3238537.8 3291469.9 5243267.7 3497554.4 3961049.4 3838789 3198701 1489117.6 4198261.8 1970392.3 3205632.1 2683307.3 3917172.9 8327293.2 4026886.4 4316885.2 6275904.5 5940612.5 7579303.8 3329024.8 2782190.5 1112352.4 5383951.9 3888609.9 4862337.3 2050808.5 4213571.4 4636665.4 2633695.8 3320119.7 3006950.6 1827237.5 3140105.5 4396887.7 2623959.3 4870771 4383615.1 2484065.2 2505701.6 3046307.6 9396364.9 4998978 1910713.3 4204668.8 1274257.7 2517768.6 3491340.7 4324513.7 3507147.8 4301462 3407238.2 2391719.9 3877628.4 3502636 3082041.5 4163906.9 4577086.9 3150356.8 403332 4144994 6580363.7 3570399.4 4777505 4712079.4 105.9813_120.8 C03918;C04625;C07095 24-Dichloro-ciscis-muconate;24-Dichloro-25-dihydro-5-oxofuran-2-acetate;35-Dichloro-25-dihydro-2-oxofuran-5-acetate;25-Dichloro-ciscis-muconate M+2H;M+2H;M+2H Multiple NA;NA;NA 105.9813 120.8 4;4;4 105.9813_291.9 0 1297677.1 502991.2 1165716.5 1353379.8 1165104.4 1726431.5 1573706.1 1213764 1305025.4 1524015.2 1210190.5 1470030.7 1587003.2 1535814 762965.9 616583.7 1363580.5 1924110.3 733941.8 1502481.6 1036722.3 1108481.4 1714840.8 1061182.8 1530340.4 2188251.7 1424365.6 359600.4 893116 1504229.1 1326581.5 1933930.2 512472.6 1358076.6 1191406.1 1694420.3 2030566.5 2007124.1 1524348.3 1831595.2 901117.6 932832 1404718 1277319.2 1817159.9 1255159.4 876750.4 1896451.9 1195472.4 771597.6 1486526.9 2113510.1 1689852.2 1096195 1502731 1704199.3 2204124.7 1637697.6 1441024.4 452099.7 1153390.3 2060341.5 2186545.4 987012.9 1460282.2 1161324.2 2163583.3 1151903.9 1311356.9 1246581.9 1084063.3 1008570.9 1458251.1 1083717.5 1535657.5 1116642.3 1347528.1 915703.7 1027240.5 1205016.1 1526602.2 1380298.7 959163.4 717811.3 2029636.9 932984.2 908159.6 907812.6 1022990.8 792034.2 1350087.9 1134178.5 1007070.4 739262.9 1207922 1646114 1324486.7 1193940.1 2193405.5 1668687.9 869735 1107404.1 1820098.9 1796634.8 1741752.8 933158.9 1522870.7 1844464 1873518.8 1173702.7 1304488 1792915.2 569933.5 1202182.3 1348090.3 413541.8 1446521.5 1518041.2 794741.4 1396155.3 993314.2 1198629.5 935827.7 1206006.7 695639.1 1278454.9 1935372.7 1041153.8 926221.8 1139656.2 1824535.1 1294204.6 1439706.3 1922346.2 537499.1 1096290.6 1781760.5 1630261.8 1117261.1 1234931.9 1714453 1421543.4 1090605.5 797090.8 1442692.3 2249150.3 643695.1 1931723.5 1322355.4 1421122.4 1513108.1 1813087.5 1335763.4 1876798.8 819758.8 1710596.2 941269.2 1683485.2 1495370.4 811002.8 1715511.3 993964.3 1083392.5 1339649.8 1896685.3 845574.8 1105336.6 1405652.2 1298242.5 1140567.7 1582571.3 1721939.4 1834946.2 1921240.8 2128480.5 1302081.4 1874149.9 897891 1034785.9 1228703.5 1329121 1718167.5 866088.2 1007164.9 580342.4 1994375.5 1600223.6 1451961 1525282.2 1621758.7 1796880.5 652678.5 430567.5 592664.3 986158.8 616267.9 1177101.5 1173152.2 1654472.9 1448976.3 1257067.3 1268147.2 1234510.7 1488056.3 1628461 1655828.8 1032057.4 452323.3 1704122.7 1925407.4 1067022.3 1827770.4 1485288.8 1399650.5 1547489.4 1389798.2 1266388.3 493377.1 1024610.8 783642.1 1543308.5 1347733 1241614.8 1912622.3 2263314.5 1402204.8 781139.3 536056.4 1210674.9 1266960 1587340.5 426282.9 1284398.3 789918.7 1155486 944524.7 961560.1 1972038.3 1619079.4 998008.2 1599954.3 1427312.8 1687374.2 1140272.1 1840968.5 708256.8 105.9813_291.9 C03918;C04625;C07095 24-Dichloro-ciscis-muconate;24-Dichloro-25-dihydro-5-oxofuran-2-acetate;35-Dichloro-25-dihydro-2-oxofuran-5-acetate;25-Dichloro-ciscis-muconate M+2H;M+2H;M+2H Multiple NA;NA;NA 105.9813 291.9 4;4;4 106.0288_231 1827457.2 2454093.7 15318516.8 7375058.9 4905788.6 1899114.5 6510510.5 5321306.2 5191491 7819462.1 8022676.7 1493397.7 6756328.3 0 5630432.9 0 8239915.2 2006041.9 11841055.2 7268916.2 7628748.3 4688229.1 7123516.4 11708318.1 5415233.1 8082967.4 7386392.3 7316450.2 5466579.1 7330510.9 7277866.8 12380813 1829835 0 5568185 1264536.4 5785767.7 12470475.3 2032398.9 1952058.4 1380590.1 1482494.5 5292011.9 6800332.7 6982601.3 9644239.6 9673922.2 7398898.9 16806023.6 11457569.2 14541115.6 0 0 0 10259501.4 3051752.2 15081351.8 10423636.9 7487251.5 6340915.4 6325284.4 3295992.4 2706200.7 7093245.3 13578097 3172889.5 2628079.3 6484505.7 6181971.4 3114692.9 10082204 14102247 4597507.5 6180874.7 2109002.5 0 6105631.3 7832080.8 2084121.3 4226461.9 3032220.8 6515398.7 2086780.9 3420897.2 9826681.4 1786554.8 14274366.8 6571899.2 3998482.8 8533711.9 2626662.3 15391812.2 9494446.8 6069874.7 6583843.1 3210599.9 6471473 6822762.7 0 12462929.1 0 0 5897151.9 1125587.5 3778721.2 3593448.4 5012352.5 4265525.3 5609834 2859841.8 1961948.1 6701086.1 8303991.8 6436042.2 4629039.8 4326399.1 3308434.5 5283604.8 5078933.7 3909547.5 3027469.3 1898461.3 2941643.3 9099196.5 3345857.2 3234477.4 10384299.7 13682539.5 2294216.1 7749550.9 2545835.6 7405078.3 4407961.8 12132952.8 12790948.6 7762508.5 3183844.1 8599811 11841494.2 12137952.1 12560244.6 12134346.6 11301332.6 12964859.9 7996280.1 2592949 8879058.1 0 0 3623682.5 3908192.6 15553085.3 9417012 10902562.7 7880238.7 6647656.1 6948291.6 7739709.5 15278823.1 2671616.6 7114803.6 11914170.7 7536915.3 11635003.9 6642696.2 3852710.9 7451362.8 13375118 3549821.6 7268460.7 2761908.6 4270729.8 8371300.3 2353985.7 6293583.6 7358720.8 3344687.5 3801930.2 5555333.9 3007549.3 2491211.9 2730771.4 17032850.9 5517077.6 1978165.8 6448206.9 13299313.2 4670148.3 4580816 2213532.3 5930258.9 3593938.4 6145712.5 6565279 4518100.4 4597535.3 12954866.7 0 0 0 0 0 5879244.9 5825152.5 2236728 0 8729201.4 1923416.3 2349732 2148940.3 6938129.6 3965983.6 4593531.6 5280600.9 247714.7 2585779.8 11483906.7 0 7334200.3 8326732.5 0 15276788.1 0 0 8419591.3 10574267.9 0 7951543.5 8869495.9 1638392.9 11870188.6 0 8756308.1 8241362 4111113.7 8457139.3 4454362 8311955.8 4049333 2941593.2 4636624.1 4189680.3 4257573 9065026.3 7460502.6 15309866.8 9210802.6 106.0288_231 C19464 15-Naphthalene diisocyanate M+2H Multiple NA 106.0288 231 4 106.0288_291 11337636.3 17925161.9 16092557.7 15289071 12510276.6 10236580.3 10658145.7 12361688.8 12237411.1 12105061.1 10118150.5 10621061.6 10475961.9 10624408.1 10695422.7 12789108.1 12803575.7 12280007.4 13040065.1 12271173.1 9229399.4 9161795.7 13221863.8 12975426.4 12517082 18023461.6 18297214.8 10777087.6 12812941.4 11252384.9 9627378.3 13539182.1 11731838.3 11724650.8 13374177.6 11697541 13698594.3 9724607.1 11556828.2 12096992.1 13035831.3 12329432.7 13082540.8 13689359.6 13736344.6 14603406.3 12336079 12238497.6 17847210.1 17314191.2 12814053.7 12289884.3 8011514.3 11438680 14526460 13486862.4 15794525.6 14571519.8 14246375.9 14122902.7 13757252.1 13777289.5 12921488.3 10226233.2 14215116.7 10060100.3 13644383 14576317.3 13890674 13521625.5 13716089.8 14765819.9 12958207.4 13241392.8 10285154.8 14391501 13963459.1 10689585.1 9040098.9 12810780 13615282.1 12956163.5 11954931.6 13109156 14925870.8 13229555.5 14946659.1 8823716.9 13242934 15249539.1 13392001.4 11388255.9 13946079.7 14024288.2 13593648.9 13515368 12626582.4 9801983.4 12478367.4 3259628.6 10044505.5 9150270.5 11438118.8 13256677.3 11823933.8 12010881.7 6359442.8 13337322.4 12522245.4 11624080.4 11946879.1 8705760.5 12300474.1 10761636 9967822 14185857.3 10688793.1 11356100 10026616.1 12972258.9 13061589.1 13015632.5 13084631.1 14229463.1 14093507.5 12874691.5 14058019.9 11580720 15524571.2 10839638.3 11889915.4 14647612.8 9596900.3 15253404.3 15426999.6 15821725.6 14967253.5 14622357.8 15051730.6 15428693.4 12304768.6 15055563.2 14802956.1 15879469.6 15356908.8 13640078.4 10438344 14681475.4 10636009.7 14742729.2 9895912.4 15855042.2 14595653.8 14824114.4 11130598 15438229.3 14310630.4 11153922.6 15582432.1 14386599.1 9949927 15100067.5 14863484.9 15086223 15445540.3 13758654.2 14208378.2 15967576.8 15236405.7 8280336.7 10700788.7 14002107.8 15765966.5 10271306.8 11346000.1 12544717.3 14643712.6 10301971.4 13167400.7 13876648.8 10262558.9 13542365.1 13134196 13382176.6 13795919.2 9724396 13217244.2 14907857.1 12844343.6 13043462.8 10627168.2 10068492.9 8076825.5 13996335.8 10299663.4 8313927.5 13195334.2 13135975 10168988.9 10794188 10649361.4 11049477.2 16083252.3 10978511.6 11341400.1 10099602.4 10452165.9 14684755 11655488.9 14522679.2 14980838.1 14895702.6 13642051.9 14738669.6 13953147.4 10418750.1 14735409.5 10477475.6 11466343 11219944 13977889.7 13519261.3 4867893.7 15060307.2 13441509.4 13822402.5 12343243.6 13176282.3 14414500.6 13918429.1 13325235.3 13582983.3 10779471.5 14310918.1 11199579.3 12261599.7 14486636.8 10154411.5 14941368.6 14571555.6 7815800.1 12803665.6 11080779.8 13370438.5 13764380.1 13673372.3 11358740.7 106.0288_291 C19464 15-Naphthalene diisocyanate M+2H Multiple NA 106.0288 291 4 106.0321_215.5 0 0 0 0 0 943493.6 0 0 1028477 504769 0 971916.8 861773.8 993835.6 1301116.8 1280441.2 889220.1 936090.7 830274.6 1087176.4 488371.5 1366543.8 353490 1288109.6 761046.5 1489740.2 1146978.3 1051799.5 403329.1 1400144.7 653590.7 1700357 1170968.4 1029357.5 1709590.5 1587929.4 1853080.9 828370 1067444.1 1357129.2 1148114.2 1200685.7 371310.9 1187046.7 2022569.2 1205619.3 1704797.9 1193698.6 1961201.9 1888374.9 1980334.1 1455932.2 956554.9 1330940 991924.3 580047.6 850907 1320796.4 789099.5 522301.7 933106 1876667.5 850255.3 1064852.5 950029.6 688894.6 969548.1 840057.3 357563.9 1328913 1633644.1 2427699.8 1832860.2 869609.5 1928881.5 1934357.3 714308 1441979.9 1822088.3 1317767.1 493574.8 1007610.5 1236125.2 1083138 1336657.5 953980.4 1124671.5 926239.6 568223.9 1337156.6 752137.9 767800.5 1289522.1 457304.1 1565042.9 1039270.2 1111482.7 1694734.6 2325432.9 2493392.8 2373570.9 2972333.1 2631618 1507574.7 1149970.6 1268901.8 807816.4 1079578.1 1266815 782353.8 461760.5 965997.4 568264.8 637161.8 937189.5 673327.7 630242 861763.3 868576.4 1477174.8 1323763.6 896979.1 1590022 1027797.6 774717.1 677045.1 827098.6 917636.6 1608090.7 1065422.2 1186447.4 1065303.2 604761.5 979352.6 1417181 1066447.3 1067244.8 1847519 1367514 1136833.8 1285576.7 1218579.3 746041.1 1191255.6 871585.9 1373867 855301.4 0 478446.5 285679.4 1399166.4 695616.4 909802.9 896903.6 1426642.1 938801.3 1404919.8 1258907.1 1728118.9 852714.1 892342.2 1406819.8 1491832.5 780469.9 179607.9 1229709.9 850382.2 737611.9 1224790 1149984.8 1034440.1 694705.5 2436662.7 807208.5 710187 1719617.4 1367850.8 1075999.4 514145.2 902523.5 1367841.5 1357884.3 1144165.7 683914.4 1607691.6 1918711.1 1657109.3 834112.7 959545.2 711035.6 1291836.8 607817.3 1157657.3 937602.7 1197875.2 2046739.6 1608656.3 776500.9 2529820.2 1232519.5 1041885.3 1299269.9 968592 1316749.6 684941.2 1645264.8 1232652.2 800928.7 877638.9 970317.6 797437.2 515893.2 1097009.8 987932.1 1310090.4 1090681.1 1046662.3 1604556.9 1295878.6 1115076.2 2455113.6 625920.6 3032469.7 1197310 2283621.5 1039017.3 1545813.5 989253.1 964783.6 691317.3 1864148.6 873936.2 1436419.4 828625.6 1483161.2 1304899.5 854292.3 1996321.3 812396.4 2046483.2 729403.1 1633659.8 1553981.3 1556849.9 1873904.1 1709432.6 665452.6 106.0321_215.5 - - - - - 106.0321 215.5 4 106.0368_33.2 0 1104426.2 365855.3 0 5981623.4 1463645.1 9946825.5 13238039.5 149106.4 0 12825414.7 9229053.4 5107475.5 4966712.8 11481025.9 9708658.5 5569778.8 0 0 0 0 7561083.6 8939843.3 7679565.3 0 240921.1 0 13845108.7 0 0 0 0 0 17349156.9 0 9600780.6 0 12542931.8 7774411 0 5372237.9 472593.9 1144034.6 7579271.6 9194607.2 15156301.6 0 302525.4 244814.2 655280.7 0 0 772736.3 0 0 1839845.9 7627723.2 0 11395668.1 11609132.1 673962.6 12448492.7 10107536 10424953 12497328.9 0 0 11315421.1 1099964.5 251882.8 0 2205665.3 999695.5 722827 0 0 13499139.5 12479394.2 1182301 0 6836220 10648500.3 0 11896409.6 9175694.7 7169221.8 0 9842668.3 577671.4 10955040.1 10742975 0 676482.6 13190212.4 2596143.7 12071228.3 3963392.5 1631530.4 257177.8 1102341.1 847623.9 0 371105.7 6666198.9 0 13716392.8 0 158194.8 1598638.3 0 10112499.3 9587010.7 0 8141513.5 0 7542762.8 0 10831081.7 10352879.6 534556.7 4226864.5 0 265889.6 681348 0 0 0 8350272.5 10434199.5 9612727.2 9265788.4 642243 0 886417.6 0 18446232.4 9034165.1 0 9862299.1 13164918.7 9714823.6 0 5325065 5085399.4 0 13440200.2 0 0 0 0 214013.6 0 8391752.4 6205014.3 9404198.4 6419383.6 0 7447928 0 0 0 196732.3 9129724.2 928360.9 0 0 638958.3 394421.9 16602816.8 8656693.7 14489400.9 7849760.1 8915960.7 0 0 5757128.7 0 11580142.6 902365.1 864758.5 0 6690588.4 12555344.9 0 12833724.7 0 15081816.6 811545.3 15952722.9 0 4181761.4 7405426.1 0 0 0 9195513.4 0 0 466756 0 424774 0 0 9827260.9 7232244.8 11113049.6 13853880.5 14189023.2 7921299.7 16217853.2 768088 11533566.4 882437.3 11318914.5 759891.4 12829985.6 0 8445987.4 0 0 0 881168.8 0 0 875236.7 0 8480574.8 16095426.1 7146354.5 7070372.4 0 0 11412725.3 616190.1 0 0 11329750.2 6655209.4 0 0 6770956.2 0 4540301.9 0 326085.1 782361.2 1754586.3 106.0368_33.2 C01566;C05239;C19304;C19387 Cyanamide;Carbodiimide;5-Aminoimidazole;Aminoimidazole;4-Aminoimidazole;Thiouracil;4-Hydroxy-2-pyrimidinethiol;Diazomethane M+ACN+Na;M+Na;M+2ACN+2H;M+ACN+Na Multiple NA;InChIKey=QRZMXADUXZADTF-UHFFFAOYSA-N;NA;NA 106.0368 33.2 4;4;4;4 106.0376_99 0 3437820.7 1976049 1512510.6 853412.1 641970.9 757069.6 697271.7 1111411.4 884536.8 1117060.2 639894.2 531534.3 501923.9 890344.4 792747.1 712543.8 847272.8 0 952639.4 0 605303.9 585935.9 833663.4 695020.1 2156222.3 2232173.2 707298.7 928159.2 1865320.7 784536.9 648377.3 853753.4 731909.6 0 882432.2 569903.3 712037 597670.4 1141579.3 661442.4 748479.8 840643.7 720715.8 870478.9 3037939.3 971287.6 759775.5 1558502.5 1376242.3 2911014.1 3185228.6 3089955.2 3043314.9 702030.3 557949 777373.7 835677.4 659666.2 670747 960050.6 1198358.6 799879.6 785253.2 1034987.8 746517.3 688447.5 638849.5 0 873614.3 0 647339.6 816883.5 726385 2304975.7 2698172.6 0 938411.5 0 658488.2 0 964762.4 1120631.9 975324.3 737786.9 754808.4 839746.4 707846 755209.4 587250.7 643690.3 0 0 674821.9 839186.8 800045.4 781263 1607426.2 1673205 2425556.5 2897204.5 2127940.5 1970998.3 752212.8 812811.5 697875.3 1076001.8 655775 752149.1 0 948374.8 1051714.8 855666 721678.6 860858.8 788347.1 618826 637907.6 662185.8 637550.4 728241.3 768007.7 763285.2 1478896.5 910307.7 631739.4 701470.6 0 0 0 595535.4 725025 0 1248290.2 625160.4 614320.3 0 1429740.7 723821.7 861305.1 0 654444.9 972775.2 612242.7 1018951.1 1046449.5 2668553.7 2349733.4 3815736.5 2000268.2 2454143.9 426215.9 0 0 0 448120.3 499898.1 0 1171670 576899.6 574864.3 937592.5 0 508622.9 0 920964.6 2797026.9 1036628.9 823514.1 0 1403415.4 1124005.5 437149.7 2764192.8 1250209.3 1020070.2 692280.3 715925.7 2569964.4 1045367.6 907131.4 798094.9 672592.2 410224.9 0 738809.5 573443.7 612636.2 1017538.5 648356.6 0 751058 0 835362 0 0 1701729.9 1141814.6 2194546.6 3074080.6 1685205.5 1669486.8 907055.3 0 0 0 735230.7 665490.5 752886.5 0 599881.2 0 0 2665032.1 1657742.2 619856.7 935686.6 701012.6 1025362.3 864129.5 846546.8 692932.3 2170890.2 2072886.3 976424.7 723948.7 1101786.4 713000.4 588944.2 563632.1 1433441.6 0 0 584469.8 3161161 0 727503.4 744601 591633.3 955514.9 409617.5 0 538424.1 968742 866109.6 1389811.3 0 106.0376_99 C01566;C05239;C19387 Cyanamide;Carbodiimide;5-Aminoimidazole;Aminoimidazole;4-Aminoimidazole;Diazomethane M+ACN+Na;M+Na;M+ACN+Na Multiple NA;InChIKey=QRZMXADUXZADTF-UHFFFAOYSA-N;NA 106.0376 99 4;4;4 106.0429_79.1 1858849.7 2748240.6 1940315.4 1845381.6 1449205.5 1633509.4 3103994.4 1381156.9 2571838.1 1845188.5 2375546.4 1414469 1296826.2 1750648.3 2824232.9 1821330.1 2094617.8 0 2875070 0 3037348.7 0 2652200.1 1989368.6 1767946.2 1607331 1673648.3 2993150.8 1810532.7 2760496.5 3462837.8 2279531 1890960.5 1346014.8 1451831.6 1358487.5 1283627.7 1119116.6 0 1765386.2 1245622.6 3568116.2 1860681.3 1991989.9 2343159.1 3078067.3 2035422.3 1993412.4 1137926.3 1447574 3629305 4912781.5 2528236.4 2330792.2 1551940.4 1601193 1708365.6 1674541.7 1700568.8 2118685.8 1808254 2579598.4 1705823.6 1878025.2 3160195.7 2112283.5 2268882.1 2012138.7 2357504 2118485.4 1905355 1781235.6 1990190.1 3064364 4711073.2 1939096.6 2569051.7 2899288.3 1875268 2626357.4 2406505.8 3564415.2 2935091.7 1602022.8 1757278.8 1888856.7 1798216.6 2372833.5 1783376.1 1488334 1976243.6 2031597.1 1899167.7 2208380.8 1798088.4 1936952.1 1703110.5 1369912.5 1520423 2591443.8 2823521.8 1498022.9 1843883.3 1864068.8 1462567 1321269.5 1823255.3 1469010.4 2255485.7 3135575.3 1612663.1 2220725.3 1859122.4 2415056.6 2352565.9 2240654.5 1832760.5 1524213.2 3008317.6 2555736.2 1410390.3 1646047.4 1836384.1 1879711.5 1898595.4 1948308.8 2528657.9 1748921.5 2002120.9 2297651.6 1908257 1585968 2395487.2 1560243.9 1679960.4 2066518.8 1691741.5 0 2053584.4 1907743.5 1592931.2 2147345.2 2312363.5 1672219.5 2033088.5 2657324.6 3366508.3 2364581.4 5730453.6 3006346.6 1261582.2 521215.5 1626390 2972667.1 1665992.5 739021.3 1792147.7 1647794.5 1107959.3 1706676.4 1167821.3 1617795.5 2183095.1 1478341.8 2570400.4 2150342.2 2057255.2 1581645.8 2619877.4 2177319.1 1971793.2 1867933.4 1735651.6 2448057.2 1002241.7 2712091.9 1833541.8 2619482.5 2548988.6 2732469.8 2519513.2 1905430.8 1922353.9 2937982.8 2077336.1 1791135.5 1960568 2094873.8 4022483.1 1977883.4 1457106.8 1402451.2 1472466.6 2540604.7 1981186.1 2116108 2610155.7 2179179.2 3870738.4 2616194.5 1496218.1 2207676.2 2173475.3 1426249 1426091.3 1952200.5 2698815.7 4016305.1 2541767.4 2060905.3 2470222.7 2378064.7 2609588.6 2727137.5 2094590.4 3886757.2 1678969 2446067.6 1830953.7 2563311.1 2297075.8 2021842.6 2313145.4 1293606.9 930899.4 1501566.3 3265329.2 2112648.8 1696251.8 2101501.8 1613700.6 1994584.5 1676103.8 1842287.6 0 2706501.4 1133051.8 1752859 1220825.5 2042852 1879399.8 1843649.3 1808449.7 1690646.6 1127448.8 3306420.8 1573715.3 106.0429_79.1 - - - - - 106.0429 79.1 4 106.0457_62.2 18726085.1 8836371.8 7964835.6 8040175.5 7002807.1 7670622.4 7240225 7485881.9 7558217.5 8157683 7509701.1 7138191.1 7296097.8 7607230.1 7295752.1 7311977.5 7403261.4 7265133.3 7585334.9 7538258.2 7369632.5 7708438.8 7057444 7716787.2 7587952.2 8400042.7 7961549.7 7830002.8 8633388.2 7340597.3 7003573.1 7484681.4 7628406.3 7928409.3 7418858.4 6937682.8 6911088.9 7884549.4 6342044.2 7292206.8 7122819.8 7260728.3 7203246.3 7333819.8 7073626.3 8121048.7 7779220.7 7265221.4 7286438.1 7330118.2 7029387.8 9492226.6 9851844.3 10529965.7 8628248 7042948.8 9103773.1 6229447.3 8657810.2 6682259.2 10490053.2 7694554.4 6977275.2 8792832.9 8253990.8 8827937 7583556.1 7488288.2 8028708.2 7614416.2 7322136.1 7234046 7471730.7 7836464.2 7857776.7 10189961.6 7400092.7 6959163.2 6782344.2 6902559.3 7001139.2 8405168.3 9303607.7 5557676 8782267.2 5417310.5 6288989.1 8702803 6923632.6 6499189.8 5351553.9 6536251 6247956.3 8060263.6 6928573.9 3089185.8 5650833.1 7825095.4 6354939.1 8301968.3 9884553.4 7245693.4 8684152.7 6559813.4 9240811.8 8324848.6 6670933.8 7649046.3 6647845.4 5723918.1 8688749.9 6797150.3 8544756.6 7809345.7 7948088.7 8883017.7 6919950.1 8458591.4 7521795.2 8181950 7385826.9 8225026.4 6861928.7 7642376 6333825.4 6037664.7 10581136.5 4914184.6 6488269.5 6918538.7 6745358.6 8334781.6 6971047 7181858.7 7755150.5 7447897.7 6697741.7 588448.5 7884111.8 6560441.3 8244441 7065076.5 7876628.9 7892332.5 7024582 8025852.1 6723110.5 8956784.4 4057957.1 9517790.2 7698289.2 6273460.3 6845795.9 6595707.3 3717096 7373926.9 7236778.4 6523444.8 7370607.8 6390997.1 5788966.8 8450538.3 6169873.3 7956393.4 6242988.2 8564668 7949817.2 7086709.7 7121098.7 5003896.4 9182547.8 6594436.8 11155330.9 8190272.7 7420042.9 8485995.3 6118670.2 7552855.1 10481051 7079177.2 7444427.3 6550140.6 5348746.3 7448484.2 7754901.3 7547994.9 7698638.9 8953103.5 7366917.1 8369143.6 9354904.6 7069193.3 7903282.4 7621461.8 7773873.2 10023391.5 7049442.3 8342890.9 9201276.4 10031860.9 9034482 7232015.9 9493866.2 8593017.3 9249799.8 8257939.6 8112960.7 5257045.4 8868822.7 7765932.5 8927111.5 8062048.6 8762436.8 6507962.6 7928460.7 9021810 7140194 8610269.5 6322646.8 6473104.1 6708366.5 7792320.9 8401450.3 8535946.2 6921771.6 8779649.9 8674339.5 8189869.2 6271133 6574546.5 8691039 6715086.8 6823332.4 5533404.2 3827458.9 5379226.3 3413889.4 7176416 6984897.4 6982074.4 8945920 7431826.1 6848217 8270405.5 8352818.3 7180326.6 7799738 106.0457_62.2 C00813;C11116;C13482;C19547 Barbiturate;Barbituric acid;Malonylurea;1-Methylparabanic acid;Imidazolidinetrione methyl-;Phosphodimethylethanolamine;Vinylidene fluoride;11-Difluoroethene M+2ACN+2H;M+2ACN+2H;M+ACN+2H;M+ACN+H Multiple InChIKey=HNYOPLTXPVRDBG-UHFFFAOYSA-N;NA;NA;NA 106.0457 62.2 4;4;4;4 106.0498_80.9 758696878.5 1102432942 585939623.5 548593080.7 467847107.5 547882712.6 863977525.9 452345067.9 860874714.8 663714969.8 679308477.9 519867167.6 449550459.3 562242561.3 657325149.3 467848988.8 518003885.8 507444221.9 736818311.4 820838453.6 897633783.3 699010587.8 807390976.7 666382830 645940198 591194786 580014433.8 779303198.2 896525757.6 785442337.7 580430462.2 568720856.6 596169175.3 699486975.4 657531549.1 563062087.4 571324163.7 566880834.9 621842844.1 498741637.8 429182358.2 534413790.5 664804042.2 725440044.9 743770265.4 698235612.2 654319455.7 635160070.2 525435099.1 496318866.2 1085051780 1111093843 733646211.1 737692048.5 583873658.2 496999931.9 652235007.2 652628693 640645747.2 675799727.2 640765196.2 760790611.3 574216621.3 612771580.2 650416000.9 831773823.9 791745178.1 622121658.1 762998481.7 769218621.2 635919786.6 614571339.9 761674749.2 968003330 630820956.9 641920667.3 531146680.9 952081103.8 657552318.6 953787102 780875661.4 1024717304 986035753.3 465888176.8 542691661.3 665741874 563062860.9 663704313.9 596236757.4 481184036.7 629887419.1 586543158.3 590211363.8 822850168.9 529667151.4 554439365.9 581235847.5 462938655.2 463483037.1 880810382.5 934558517.7 573092875.7 554749678.2 596445270.5 584677162.8 483456489.2 654970579.7 568493956.9 670445141.9 886072342.8 574258138.1 623119748.4 614475268.4 770544939.2 806825025.2 670621880.5 547060090.6 538033157.1 572190815 729855798 493856724.3 629052589.4 602853831.5 563367168.7 631823462.7 726865173.7 712047159.3 581694345.2 597736654 707070240.5 568986041 625960336.3 711571639.5 571217840.9 569038700.4 642380699.5 559016343.5 437138555.2 790809695.3 610423853.4 534087236.3 688936130.9 571553063.4 561909277.4 595324839.2 1007270507 833903782 810686044.8 1399472462 970524273.1 818535582.6 241867981.6 518962273.7 580865162.7 617458303.2 416535750.2 532768964 532155970.2 487959830.2 672594471.9 551328913.2 534042882.4 381591199.7 576379220.7 699231746.4 639644252.7 649111411.4 559760370.1 728343250.7 699157438.1 635403180.9 659458172.1 562017606.2 794645568.6 341482609.6 806039475.9 570723257.3 850246189.3 730434086.5 852337486.7 853090818 618854219.3 534665759.4 890790535.9 693800452.5 600053228.5 699276008 619649078.3 766642592.5 595208405.2 518298489.9 617735484.1 581965450 742283937 678224709.7 721180048.7 713377961.9 444442587.9 1019129125 1023765855 518491811.9 513038528.4 731723327.8 456103178.4 790096738.7 751079047.1 742417315.2 802841668.3 692551751.2 548499203.8 821448641.7 787027484.2 667692360.1 779896989.1 713300865 1072770911 663272222.2 842519224.7 603007859 775859990.8 828332218.9 770559043.1 616623480.3 615312204.4 520580884.3 507475913.9 828264121.4 599117206.3 649314136.5 722574982.3 794021829.3 655228295.4 507824494.9 546956504.9 399111017.4 726205280.1 420919812.4 534518930.8 523341590.5 630167380.5 565145947.8 593691608.2 610747910.1 445560856.5 403831914.5 776158704.4 459302866.3 106.0498_80.9 C00065;C00716;C00740 L-Serine;L-2-Amino-3-hydroxypropionic acid;L-3-Hydroxy-alanine;Serine;Serine;2-Amino-3-hydroxypropionic acid;3-Hydroxyalanine;D-Serine M+H;M+H;M+H Multiple InChIKey=MTCFGRXMJLQNBG-REOHCLBHSA-N;NA;InChIKey=MTCFGRXMJLQNBG-UWTATZPHSA-N 106.0498 80.9 2;2;2 106.0567_79.1 2430332 2831184.5 1543960.8 1957953.7 1736439.6 5880410.3 2067934.6 1536245 2506225.9 2011965.9 1948354.1 1612519 1818017.3 1915633.1 5471316.5 2118231.3 1754245.6 1613429 1784812.5 2436620.4 2329484.7 1792789.7 2128543.2 1820057.6 2369033.3 1878401.7 1819803.7 2687958.3 2419689 2729942.6 1806411.1 1557846.9 1707472.2 1998840.9 0 1791530.3 1740620.4 1717398.6 1908608.9 1526181.6 0 1677243.7 2468466.1 2075239.8 1988213.7 2159822.1 1833022.6 1642218.5 1934313.2 0 2385201.6 3965454.4 2366166.3 1811335 1423770.4 1145262 2079709.1 1993177.5 4925888.7 1924576.2 1699052.6 1085885.8 1853730.6 1749081 1722993.6 2451164.9 2462147.4 1647189.8 1989516.6 1274758.2 2005118.9 1994519.2 2303341.9 3627949.3 2456002.5 2028568.4 1577565.5 3395686.6 1771978.5 3374717.7 2931843.4 3121332.4 3388643.1 1550102.2 1367218.3 2387730.2 1583501.3 2676917.2 1987438.7 1407648.7 2507067.7 2031214.7 2181970.7 2806116.3 1345784.6 1732448.5 1937147 1522056.6 1616763.5 3319071.5 3532617.7 1848854.7 1731535.2 1510323.5 2020941.5 1225305.5 2203868.9 1639128.6 1991713.5 2929349.5 1530148.4 1553516 2047768.5 2708588.1 2494464.6 1862583.2 3753842.3 1467679.5 1615585.3 2242566 3462903.4 2033204 1646672.1 1726861.9 2038317.7 1818647.3 3090163.3 1340273.4 1565012.4 2173859.5 1745291.2 2195824.9 1947488.1 1652874.2 1586998.6 1826471 1511152.5 0 3106444 1667681.4 2258203.6 2500245.4 1400218.7 1691965.2 1632953.8 4106545.6 1984157.5 3165025.6 5175007.2 2899189 3122349.1 442141.4 1005353 2144553.3 2815160.2 1468886.5 5226293.3 1261705.7 2159649.5 2111934.2 1711421.7 1567820.1 1114986.4 2221824.3 1946869.2 1868754 1887206.1 1525842.3 1949320.6 1993752.8 2024212.6 2128324 1539431.6 2949267 896689.1 3272298.4 1786168.5 3117380.7 2144369.8 2612043.6 3259858 1778746.5 1522462.8 3041830.2 2630950.9 1850080.5 2200565.7 1816325.5 2164094.9 1981809.5 1585553.5 1957046.2 1485969.6 2302584.7 2595481 1943316.4 1851925.7 1809255 2861649.6 4493602.6 1900863.6 1093642.9 2459265.5 1472121.9 2452450 1817588.6 2401127.6 1701816.8 2415397.8 1385211.1 2744044.5 2946741 1709973.5 2338042.3 2833539.8 3800711.7 1943052 3546359.8 1758799.9 2106694 3011573.7 2563956.5 1749037.7 2459054.1 1778432.9 837325.1 2187351.6 2680157.8 3211437.1 2043203.1 3337766.4 2602654.5 1701842.4 1359820.8 0 2143564 1394678.1 1424296.2 1603199.6 1643896.3 1562946.6 2355338.4 2068071.3 731591.9 1400660.4 2717953.5 1358427.9 106.0567_79.1 C00314;C00547;C07826;C15986 Pyridoxine;Pyridoxol;L-Noradrenaline;Noradrenaline;Norepinephrine;Arterenol;4-(1R)-2-Amino-1-hydroxyethyl-12-benzenediol;Aprobarbital;26-Dihydroxypseudooxynicotine;1-(26-Dihydroxypyridin-3-yl)-4-(methylamino)butan-1-one M+ACN+2H;M+ACN+2H;M+2H;M+2H Multiple InChIKey=LXNHXLLTXMVWPM-UHFFFAOYSA-N;InChIKey=SFLSHLFXELFNJZ-QMMMGPOBSA-N;InChIKey=UORJNBVJVRLXMQ-UHFFFAOYSA-N;NA 106.0567 79.1 4;4;4;4 106.0651_174.2 1035154.6 1477180.2 1032836 1449974.3 1439429.7 1144128.3 473296.7 730986.6 825585.2 532870.7 580517.8 876526.8 785218.2 787852.9 830166.3 771283 891073.8 254519.6 923916.5 866293.9 776697 896587.9 961707.7 979062.4 701227.9 1848288.3 1664156.2 1309298.6 1184650.3 850353.6 1173910.3 1208057.4 1158867.6 979414.1 1102845.1 600328.8 664837 869345.1 558156.3 745064.8 552076.2 1094855.2 388993.5 1106791.1 1656104.8 2385814.1 2114145.4 2270136.1 965249.8 1191257.9 2326873 224087.5 151178.7 513127 1508750.7 1548007.9 1617253.7 1341210.7 1401215.7 1238169.4 1680162.8 1823839.8 967660.3 1304014.2 1566476.4 1859558.4 1452929 1621192.4 1507882.6 1657085.1 1287301.7 1476156.9 1305012.3 1645096 111958.9 110114.9 1270963.9 1700409 1340648.6 1307741.8 1150250.6 1863882.7 1439403.2 1379193.5 995477.9 1744545.9 839180.9 744646.2 1314114.4 336888.8 896493.3 917249.8 935460.7 821821.2 824082.4 910432.9 1045261.7 381702.8 555601.9 116638.6 203220.7 59238.8 230597.7 666642.8 1572482.6 1315966.4 996465.2 1282180.5 899907.2 1322300.4 1663331.3 1153342.2 1281323 1344156.7 2273124.8 1525023.3 1099290.6 696392.8 1487372 1252223.1 1038873.5 1056860.3 1060325.3 55411 732468.7 1736946.5 1470554.4 558380.5 1322055.8 742636.3 983986 1661545.9 682110.9 1303055 683673.3 1203216.1 1345829.4 835143.5 1558515.8 1776648.4 1094716.3 1138069.4 822020.3 484083.8 506861.2 1632002.3 756494.9 0 59824.3 1339192.6 670725.5 640069.3 643746.4 1058237.8 900924.5 955658.5 835235 1259921.4 397990.9 443705.3 828819.1 1728014.9 1065777.3 1152436.1 859424 176354.3 769926 1288241.1 978700.1 1371054.5 1999911.8 1147018.7 1573743.9 108851.4 849875.6 1187607.8 1330087.6 975908.1 1216354.2 1645631.2 1724581.8 1763508.4 646470.3 920990.9 945861.8 1067563.9 1406739.7 1190682.9 1939703 1769872.8 994854.9 1111335.6 2003129.7 1091477 1748371.7 1228683.6 610009.8 151171.4 356202.2 39975.8 505924.9 241522 1602393.9 1440836 1675131.8 470416.3 1549850.4 1516307.4 1088969.1 600098.3 1627172.4 1564446.7 1509893.5 1855149.2 1538605 1172253.7 1433691.7 957403.2 1689573.6 1220847.3 844597.9 1793966.4 35996.3 130582.6 729195 1584748.6 707773.2 1322745.8 600652.1 983105.4 1323143.7 1159194.8 864483.7 901124.6 623846 324784.7 1180722.5 1956570.9 1430816.7 1250945.3 734962.6 1214671.6 531072.7 857202.8 964902.1 1215335.2 996377.5 106.0651_174.2 C00829;C13392;C14417 Naphthalene;Azulene;2-Anthramine;2-Aminoanthracene M+2ACN+2H;M+2ACN+2H;M+H+NH4 Multiple InChIKey=UFWIBTONFRDIAS-UHFFFAOYSA-N;NA;NA 106.0651 174.2 4;4;4 106.0651_30.1 1309663.2 1595275.2 2025384.6 1645163.7 100281.3 1576641.6 1566299.9 1390020.5 2002830.2 2047882.3 1220999.3 963937.7 1263488.4 2303092.3 1114335.1 255533.6 100106.4 691776.6 954842.3 742119.1 1918201 1245766.8 1080350.1 3313968.5 993759.7 3010623.6 2126339 1228791.6 1403173.2 1623844.6 554397.1 1423310.4 1652447.1 2298835.2 476310 1084283.7 1068591 884665.4 868587 1383648.6 962324.8 817753.6 1800289.7 870881.8 1036831.9 2005834.8 175444.6 269535.4 2218264.1 2138663.7 1873823 1599481.3 2185305.3 1628978 678672.4 620325.3 1420367.7 1736885.5 1611303.6 1238666 963725.3 1608440.6 444923.5 1360252.5 1339234.2 240942.1 2788316.7 1311620.7 968057.5 1145319.9 3624893 1131303.7 1440406.2 1203325.7 2285059.1 1647720.2 599257 1449343.6 1318101.2 169630.9 2366619.4 2000695.1 444100.7 306767.5 1348840.4 1265197.1 1128465.4 752028.7 1656210.6 383075.4 2171434.9 2402446.4 1374164.7 652883.7 549937.4 1201123.1 613319.5 1946329.1 1441799.2 1601374.6 1114190.2 1477377.3 1498491.8 1265063.4 2011911.5 1102108.3 950198.1 1455213 1739085.2 703475.7 1890437.1 1257013.9 1339566.3 877055.6 350220 1253391.6 2072928.5 1861371.8 651036.3 2017303.2 1342613.4 1375641.1 1398409.8 2290857.2 1305189.3 1604758.4 134393.3 775129.3 531799.2 589475.2 1136874 1186444.7 2532041.7 1880842.6 923536 2150451.5 985094 307304.5 2046957.7 269599.1 859198.3 1044445.9 947119.6 1932748 420996.4 1022740.5 2464865.1 3305128 2975036.9 1754807.3 1989183.8 1908716.1 1792616.5 1281331.4 654245.8 343833.9 1416563.8 898962.4 613519.6 1954432.8 1567701.4 1340762.6 829041.6 1677785.8 580646.5 1886975.2 1298125.6 381254.1 1824665.3 940147.5 599243.7 2006536.1 1282301.8 1365688.2 1814535.3 612012.3 1676606.5 2034051.2 1137981.7 1393321.4 1401328.8 1649261.4 564668.5 842908.7 1567536.5 2263264.1 1872991.2 1025784.3 1186913.6 630011 1573566.3 690533.5 394195.9 692449 2006661 2067864.1 1985135.7 4653421.3 1175221.5 1398864.1 1962660.4 1427659.9 1177174.3 1121896 1920524.9 1200768.6 1387992 1767539.7 1138809.4 2114426 1674553.2 1477679.9 2828795.7 744461.6 75830.3 1705222.7 2653751.8 2159204.2 1771577.8 1289227.9 496715.4 1515873.5 1861359.1 1465474.7 904774.2 1033847.4 2171592.2 727439.4 402132.2 2273404.8 523543.9 1996900.7 1577621.3 842071.5 257404.6 1818559.2 1174670.3 1738419.7 406943.1 98547.7 911678 235544 148005.2 2115991.5 2406453.5 961398.1 1665573.7 106.0651_30.1 C00829;C13392;C14417 Naphthalene;Azulene;2-Anthramine;2-Aminoanthracene M+2ACN+2H;M+2ACN+2H;M+H+NH4 Multiple InChIKey=UFWIBTONFRDIAS-UHFFFAOYSA-N;NA;NA 106.0651 30.1 4;4;4 106.0651_86.1 6295674 3687109.9 3495354.8 3495398.9 5976722 3293800.1 3884789.8 3167925.9 3306388.7 3227120.3 3690895.7 3035830.3 3827009 3590514.3 3645069.3 2862022.6 3823473.4 3569162.5 3195876.4 4180083.2 3482571.6 3573332.7 3505367.1 3479223.7 3612813.6 3105006.2 3289716.9 3622735.4 5151099.8 4226782.9 3634784.1 3758883 2622138.3 3012377 4049062 2876186.8 2721012.1 3215564 3359947.9 3233422.8 3592497.9 3044267.7 3588714 6312979.5 5209151.3 5762980.9 6824581.9 6336347.2 2519875.9 2459831.4 6955296.2 5837789.7 5307098.6 5217870 3364856.1 3883208.6 3247715.5 3683895.7 4084089.4 4887571.9 4458245.6 5518489.7 5217648.1 4042512.6 4884555.5 5195454.3 5559211.6 4845609.1 5525326.4 4734895.2 3766539.9 3073909.7 3850497.6 4628108.6 4080720.1 4282298.2 4100391.1 5601897.9 3844794.8 4915699.8 3513657.7 6808187.1 7083439 3863285.6 3298815.2 4592905.3 3224980.9 3789732.4 3413179.5 2220059.3 3158195.4 2313907.9 2231995.7 3334123.7 4206700.7 3489565.1 3779854.9 2103037.9 2103393.7 3979292.1 4057304.2 2527478.4 2482491.3 3253093.9 4373945.9 3223004.7 4801612.9 3937582.4 4185294.7 6056535.8 5386994.5 4774680.6 5003480.6 4215901.8 5484634 3260333.8 2940343.8 3000060.4 3105237.4 2928242.7 2859021.2 4000642.6 2908576.3 2910471.3 3943504.6 3941508 3570267.7 3358435.7 3162130.5 4375375.6 3206575.2 2984063.6 3834459.4 3881537.5 3333407.9 2394748.5 3566281.1 6917975.9 3590625.2 5114941 3911248.9 2530593.2 3932132.8 3346896.2 3779993.2 5766852.2 4132685.7 4393069.5 8129593.1 4695219.2 5113337.4 942594.2 2446188.6 2296005.3 3991888.5 1715379.9 2563601.3 3294470.4 2869225.6 4434268.3 3718705.2 4912918.1 3056200.9 2858195 2712792.9 4694651.4 4207766.2 4054925.6 3328894.7 3913819.1 4155789.3 3615516 3693552 4985795 1372920.9 3640141.6 4686556.3 5429077.6 3964423.9 6544425.4 5325786.2 3831597.3 3445851.2 4365947.3 4846443.6 4349798.5 4287096.5 3240671 5671966.4 4409137.3 4202814.8 5402592.3 4369895.8 5236840.7 3791587.8 4597519.1 3425208.5 1870343.7 4450084.3 4231863.5 2749703.1 2537008.8 4566525.4 4043344 5849521.1 4241574.3 5530964.9 5759216.7 4669606.8 3433858.1 4827614.6 4429948.1 4444411.8 6273176.5 5063389.7 5377077.4 4812891.7 4483737.8 4049748.4 5760218.3 5150241 5498074.8 3436058.1 3340694.7 5530067.4 5158854.6 5041316.1 4356702.3 3550617 4501139.7 3647222.6 3500984.1 3138811.7 2966473.5 2836985.3 2940942.6 2688770.7 3975594 2398310.2 3671169.8 3064071.8 3124779.9 3200926.1 1936191.2 1642702 2498342 2665162.1 106.0651_86.1 C00829;C13392;C14417 Naphthalene;Azulene;2-Anthramine;2-Aminoanthracene M+2ACN+2H;M+2ACN+2H;M+H+NH4 Multiple InChIKey=UFWIBTONFRDIAS-UHFFFAOYSA-N;NA;NA 106.0651 86.1 4;4;4 106.0684_293.2 994234 0 0 0 1084834.4 988663.5 0 993569.6 1906559.1 0 1053135.7 987615.9 1101976 1537655.5 1450045.6 1557709.8 1377557.7 1163041.9 0 2395310.3 2651899 1446951.4 2215404.8 1235724.5 1981570.2 2830100.8 1879791.7 2167398.5 2352737.2 2046990.6 1866133.8 1814421.1 1990199.8 2431444.2 2802878.1 2539935.7 2977113.6 2159540.8 1888378.6 2788755 1939900.8 2584528.4 2657131.1 1659353.8 1883966.8 1495495 2776396.5 2320383.9 2749716.7 3741938.3 3154984.8 1698903.9 1534463.5 1060251.2 1773960.9 922983.5 779695.3 1142362.3 1007735.3 1323914.4 2003297.9 931553.1 1391817.1 805736.5 1627595.5 1087454.6 2449409 1153639.9 2037202.4 2053826.8 1835928.5 1932653.8 3086391.3 1358669.7 3062147.5 1978495.3 1797925.2 2555892.9 2393300.3 1676950.2 2738398.6 2555716.2 2281524.8 2118107.1 2105321 2058077.8 3384881.7 1421835.2 1916791.3 2490606.1 2492229.2 2935043.7 1955284.3 1783921.4 1941247.1 1874207.2 2724458.9 4045991.3 2997278.9 3559059.7 1974452.4 2139846.5 1960231.4 1905805.5 1817183.9 2674492.8 1637542.6 1180860.1 1873212.2 2739138.6 1758441.4 966058.5 964533.8 947539.5 1129020 1853185.1 1379034.3 2297291.1 2185619.8 2299894.5 2471873.9 2859362.9 2461103.7 2926228 1930112.8 2394122.9 1439945.8 972417.9 3008136.9 3152148.7 3597008.1 2288104.5 2913786.7 3101376.6 2104062.2 2509524.1 2028045.6 1556669.8 731281.7 3412304.4 1125347 1047278.2 1513569.8 2472190.9 2615138.8 3376195.3 2516136.7 2319733.2 3086605.7 2939512.8 3673229 2202332.8 1467454.2 2762455.4 2397906.6 2165280.5 1713791.9 2956532.7 2219529.8 1598517.5 1422104 1737358.4 1129248.7 1862225 1405425 1566221.6 1428163.5 2340549.5 2810526.1 3116478.8 895847.4 959965.4 2424741 2018041.3 2733778.8 1704857.5 2054426.2 1855623.6 1700107.6 2529762 2796886 1419355.7 3751305.4 1886087.6 1952514.1 2998162.3 2842304.2 2031787 2009824.2 2381953.2 2293586.5 838745.5 2904101.9 1904581.4 1888103.2 3490601.4 3421649.1 1981264.5 4479306.9 2056373.1 1411086.4 4004634.2 3035469.7 2459420.1 2531831.4 2867201.4 825197.9 2329871.3 2951898.3 3385027.6 1867101.6 2425086.4 1641853.4 2379400.2 2978460 2443306.2 3094007.5 3298220.8 3256273.4 2991026.7 1681784.6 1876265.8 1924899.3 1857258.4 2683569.8 2175457.9 1528767 1038329.9 3955775.1 1753071.9 3026709.8 2520388.8 2899383.2 1669749.5 1677540.1 3261211.4 1269244.7 2955641.9 2097961.8 2037857.9 2778412.4 1096009.2 2115364.2 1394761.4 0 2964420.7 1556333.1 106.0684_293.2 C03354 3-Methylthiopropanamine;3-Methylthiopropylamine M+H Unique NA 106.0684 293.2 3 106.069_75.2 9632763.7 7043853.1 5677634.5 5737197.6 8146616.1 4423364.5 5242127.2 4341220.9 4906982.4 4456252.9 4912083.6 4281087.3 5691981.5 4710505.8 4751485.4 3673388.8 4370327.3 4302677.1 4194293.4 6306736.4 5428850.1 5286477.4 5800043.4 5592786.3 5324467.6 4475054.8 4382365.8 5704736.1 7201867.5 6556929.1 5038243.5 5673663.2 4370597.6 4500811 5891114.5 4649837.7 4916230.9 6295739.5 4729075.9 4255519.2 5710006.7 4711793.6 4677638.8 9156857.3 9188800.2 7535167.3 9141664.6 7900179.1 5104949.4 5005602.8 11767736.9 10163047.6 7148266.5 7527837 3932146.1 4879448.8 5684609.4 5138661.2 6581016.5 5967030.5 5445391 7081513.9 8035962 4821573 5704563.5 6977688.9 5633734.6 5359943 8836138.2 7955566.8 4918324.8 5494144.2 6715353.4 7353279.6 6782482.2 6229734 4817918.5 9258891 5539281.6 7800746.2 6393654.9 10146043.9 10250876.9 4793953.5 4970357.5 4812005.9 4022158.2 4838691.2 4468769.9 3980292.7 4189697.3 4452863.1 4485823.4 6241237.7 5755386 4921307.9 4788277.8 5304092.2 4091399.1 8254088.6 7627024.3 4606604 3757103.1 4036066.4 6304419.5 4711500 6674650.1 5743501.3 6666966.1 8205417.5 6432349.1 6092996.2 5827917 7164877.5 7585593.4 6142640.3 4848437.1 4442934.4 4332905.8 5237470.4 4965146.4 5724580.3 4930228.9 4679665.1 5529541.5 5855501.6 6943025.3 4482235.2 4934976.3 5422969.4 4825718.2 5009423.6 5228948.3 4581685.1 5016659.3 4720413.4 4522956.4 9269871.6 5192941 9161021.6 5564981.9 5063738.1 6966478.3 5418996 5521694.6 7844143.2 8260444 8122685.3 13723755.3 9949666.5 8649457.5 1835024 3863269.5 3566635.1 8352650.3 2120812.4 4316658.4 4549546.2 4537382.2 5747112.7 4669473.4 5682533.2 3989121.4 4450379.1 4089908.2 5867582.6 5518964.7 5445142.1 3872342.5 5872860.8 5789241.8 5074867.9 4634697.2 7556196.1 2216979.2 6046631.9 6908381.5 7263469 6012927.8 8970153.8 7424814.6 6022827.6 4527667.1 6875376.9 6730310.7 5345354 6376655.1 5431297 7285029.5 6801175.9 4851862.5 6352379.1 5745333.2 6059159 5136662 5768768.2 6567846.6 4176134.6 8126522.5 9400777.8 5867571.2 4758731.3 7141282.6 4251205.9 5791388.5 6783921.2 6646210.6 8000561 6064853.6 6755260.6 7855813.7 7165781.4 7208268 8172480.3 7518556.3 9850318.7 5412374.1 7405956.8 6421792.9 6998105.6 7266895.2 7011269.1 6064123.7 6292707.7 6688491 5935109.2 6279251.2 5203887.7 6092404.8 6542941.6 5357558.2 4691279.7 3882659.6 4476703.6 3163211.8 4903016 3842357.7 3438437.4 3642131.4 4480530.5 4209042.8 2790462.2 4356517.3 2891308.9 3555113 5021344 3489918.5 106.069_75.2 C03354 3-Methylthiopropanamine;3-Methylthiopropylamine M+H Unique NA 106.069 75.2 3 106.0863_52.1 14687284.2 5272009.9 9627725.2 9595042.3 9212606.5 6396087.9 9592333.7 8299441.5 10435568.9 7471885.2 4018672.8 6493928.8 9409378.5 10016567.4 10540382.4 4421424.3 6754060.5 10002687.6 4159296.5 10251987.6 11100441.2 7182472.3 9049871.7 7547275.9 11372688.4 9664057.7 10248595.5 3466291.9 8680675.4 3710720.5 7124047 7893991.9 11018013.4 9874092.5 9362369.7 10972310.5 6827129.6 11320346.7 6857582.6 8963813.1 8587215.2 5818428.9 9705173.7 8529926.6 7503092.2 7135211.9 4190305.2 5762460.5 9220346.4 8590350.7 4997665.7 5776669.3 11325121.7 11756437.9 4518364.6 11365760.2 4583550.5 4831798.3 12216645.2 8123840.9 7916736.6 8559274.7 11702379.4 4878572.3 8847710.5 10349359.9 14182236.6 8524399.9 12578705.3 10323139.5 7615932.1 9737069.7 6693187.3 5989213 9689823.1 9952826.7 10195972.4 7505661.9 10179363.6 6894551.8 8482597.1 8027899.8 7555573.9 7269573.6 4896321.1 12818887.8 4299010.5 7193256 8057480.6 6870647.4 8186314.3 7248241.2 5340046.1 5332805.2 7100078 9800047.1 9323128.8 8159804 8083136.6 4872407.4 4252296.7 7753202.6 7527477.6 7526231.1 6111431.3 6014172.6 7946966.4 8181087.9 7699729.1 9338366.1 14378562.3 11350552 15264011.9 12605614.3 9974992.4 5798341.5 7069181.9 7576262.9 8449356.7 5796493 8341914.2 8505324.5 6454155.2 7925410.8 6183649.8 7654465.4 5929182 6836590 8579142.6 7754539.4 8491970.9 10305936.2 11066921.4 11130358.1 8231230.6 10840908.8 7232963.3 2319195.4 6397565.7 8046202.5 10124077.9 5790051.3 8097892.1 8577808.5 9706862.2 10095094.7 11384658.5 11157027 6172613.3 5564166.1 8705851.3 5167075.2 10633761.7 9545603.3 7883770.5 8957376.4 2872753.4 8410016.9 6342282.9 8999982.2 8401029.5 7179788.2 8364291.2 8265384.7 9859422 9313003.7 9378175.1 8615611 7063444 3795944 8726559.2 5656661.9 9384387.4 9043457.4 6213088.1 4152216.4 9756781.3 10844480.8 9050474.7 13425647.7 6351609.8 8428217.6 8142431.3 4015998.1 11845646 9477071.7 10086344.1 4664828.7 9456744.4 9952536.8 6946218 9047249.3 11018779 12314083.6 10163183.9 12868023.9 10212892.1 6502408.1 4478865 4475423.2 7508160 7705656.5 7563958 10053454.1 10533361.4 7983147.3 11014666.7 9469366.5 8390991.3 9128079.1 10614994.8 11308994.4 10482670.7 12525927 13363058.1 7928247 8340725.9 8362813.1 4239421.4 9622537 6453470.7 11024719 7797921 7782806.7 10352368 7408672.3 6827801.4 13280504.1 10991835.3 6650455.9 7916985.1 4335074.7 4416944 10415808.3 4483785.4 6222926.7 9569491.5 7356492.7 9101894.4 7503839.2 11074484.4 9820125.6 5866229 6670708.4 6614484 3483998.4 12090697.7 106.0863_52.1 C06772;C11260 Diethanolamine;2-Amino-2-methyl-13-propandiol;Aminomethyl propanediol M+H;M+H Multiple InChIKey=ZBCBWPMODOFKDW-UHFFFAOYSA-N;NA 106.0863 52.1 3;3 106.1074_42.4 171431588.1 88487538.1 105730423.8 108926080.6 168060161.8 117477788.7 91299152.5 94671564.5 85778140.2 107922957.3 88860436.3 113138196.4 135839276.4 108097460.5 99106800.3 102052901.2 98977605.5 97542869 94817541.2 96438928.5 110845518.6 98048752.7 105795626.2 112786391.2 104755845.7 70204419.9 74299999 118211327.5 116038304.8 85082128.1 113226316.6 87749435.3 92379974.1 100812570.7 122874998 102718839.2 107340238 119986974.3 102970780.1 128186167.5 149147083.3 92089130.9 103736010.2 165124678.2 172522322 163472665.3 192359828.5 186124659.2 80774356.4 86790778.6 164130083.3 53325913.7 90586818.3 47810005 114667960.7 90437350.6 123065858.5 133562403.4 162481684.3 135989846.7 123527356.9 114607804.2 121744379.7 117829497.8 94810427.9 146820048.8 123311273.2 128745852.7 145706852.2 139989390.9 73394347.5 110133693.5 136752090.3 127670890.6 90653307.9 63266307.1 140425733.6 156488604.7 127546123 126716171.2 126185131.2 108488976.5 182323956.1 118581446.3 141899377 102154085.9 116353663.5 125809255.1 123317890 130551950.3 134542847.6 131694824.7 112771270.1 153405956.1 90544545.7 124641916.3 110965409.3 58334017.2 79276762.6 74215153.8 68108139.1 62006566.3 65145324.6 92941784.8 130345072.9 123112146.3 128947061.8 118535009.3 130649771.6 124720985.3 134861534 112959663.8 116712969.4 129020680.9 138533783.9 132989888.9 121048685.9 117068557.1 117055450.7 117358703.9 109503703.4 118823798.7 102557242.3 74937632.9 131558176.2 112738842.8 147412184.9 122890997.7 105018278.5 112152378.4 111472554.1 108730708.9 133525573.1 119029101.1 135487046.1 102301556.4 105339877.9 229815094.2 104510900.2 208622948.7 161412211.7 111838955 149536232.7 142990022 125903857.9 112961081.7 66949140.9 81458088.9 107514416 71253689.9 157039538.4 84352325.2 79225800.7 92619157.7 167463868.3 51790817.2 147732419 111806401.6 155719618.9 137082897.9 130259414.1 142283424.6 156730327 136380628 114222539.5 152829787.8 141069042.5 125570384.2 69445216.6 114602103.4 141828541.9 148482275.4 130435095.4 108046736.3 56213797 133228634.8 140719106.4 76209145.5 94993105.6 124436461 106113802.9 122327029.1 101029882 154103417.9 134559167.5 133998078.9 120864083.3 123844544.5 108100371 122942646.4 127808290.5 112647362.5 112340418.7 107827584.1 74555023.7 124304728.2 132804632.7 85458156.3 48976249 83179001.1 72331834.2 64835325.2 67916059.7 145980911 75534014.9 138435863.7 148631266.3 105552608.4 132633177.4 133405981.7 121511833.8 125423251.3 100707778.9 140888338.7 97080020.6 148835479.6 105294562.2 138532226.9 143641579.7 99711148.1 107670967 111779028.3 102487015.4 95289403.5 151365880.6 107848110.4 111378897.6 97585905.8 137411426.2 161426709.2 146987916 119391508.1 127467405 145447633.7 75911946 148929324.8 121320871.3 70539154.7 117417532.6 143286465.7 103159306.3 87300618.5 136528230 81556856.1 55968549.5 85445245.4 135432777 106.1074_42.4 - - - - - 106.1074 42.4 4 106.1109_47 10548841.6 7352218.7 2469697.5 3526921.3 5951608.1 8579312.5 8582400.8 7756680 6494314.6 14215481.4 5941886.5 2447346.1 4098912.7 6346261.2 2841893.8 2253926.6 3655560.9 7845452.2 2587812.5 4364584.8 4287922.2 6150015.2 4326248.6 5499764.2 3507890.7 2466341.1 3379072.4 8071428.6 3314563.7 2941072.5 12055843.1 2623924.8 4259635.8 2698325.1 5058363.3 4498897.6 2411397.2 2898313 2138222.6 3723302 4448247.9 3209847.6 5552322.9 7752240.6 3258168.6 4484004.1 9879856.2 8381431.2 2164946.4 1942679 14908750.2 16608336 8945140.7 4844231.9 6247964.3 2976807.9 3046683.3 3038039.2 5365695.1 2575675.2 2700133.3 9923909.8 4706090 2445412.6 6254953.6 9700244.1 4873808.6 3693136.4 9295987.4 2839406 11458473.6 3400571.5 3023811 6116839.3 3803060.4 3680482.8 4339952.5 2817370.3 3125260.4 8783792.1 3771436.3 3851589.7 13422479.2 3155801.6 5222847.8 3864204.9 2201822.9 7375460.9 2539373.7 3466221.7 3515159.3 4027995.5 2887569 4234334.6 3179700.5 3443472.9 8049362.7 2767671.2 3405653.6 14880885.5 5353677.9 3761002.6 3703527 3000938.1 3756312.9 3328823.4 3326595.4 6931479.3 7311109.1 7366934.6 6381791.1 3746629.8 3464516.4 4168905.6 11010966.4 3862462.7 3402161.5 3351795.2 4053086.9 3349923.1 4010196.6 3642295.4 3438833.6 3769146.1 4109977.7 3868072.1 5686361.9 3273401.4 3911564 6531727.5 4116576.5 7151266.4 8181922.6 3707444.7 4779027.1 4605268.9 3217899 13615233.5 4233801.7 6037194.8 4906749.7 5776337.9 7062724.6 5236420.1 4610686.7 4154972.7 8159163 7082709.1 25099325.5 12383156.2 8443798.5 2578269 2276025.7 3299112.6 13906998.7 4815231.8 9463015.1 8407207.3 9527420.7 4613242.6 7582203.9 6531254.4 3763188.5 12770912.3 12971813.3 9930363.3 8159683.6 2911978 2237134.4 7469001.7 4767767.1 5633471.2 11583070.7 8987447.7 2104743.2 2387984.7 8995221.4 1934939.4 2585561.9 8224174.9 4025156.4 6790364.3 2384937.1 2580945.3 2720257 2788981.2 2683636.7 2223574 2783941.8 7279785.7 2736132.8 2299659.3 3466643.7 2482842.8 3365062.2 3767445.3 8397677.4 3704216.8 9736119.8 17334090.2 3763129 5557323 3587465.4 5771082.6 10239577.2 3683292.7 14919283.9 3328706.3 3104862.1 10084385.2 3266246.3 4542065.4 3998763.5 3905448.1 4380974.2 3554862.4 2984716.3 3084287.8 3267227.7 7888540.5 4070216.1 4545788.1 4399999.2 4014756.8 3963635.3 3027636.1 4340866.6 4765670.1 3616448.1 5064621 3849485.6 12309639.9 3675677.1 3315484.1 8998371.4 3977541.4 4518525.6 3380914.3 3842446.1 4659849.9 4259143.1 4167954.1 3352627.3 3025623.4 3131407.4 14503468.3 4334552.1 106.1109_47 - - - - - 106.1109 47 4 106.1137_47.7 0 1950399.6 6790757.3 0 9764875.3 8120894.8 6174818.1 11178394.7 3563795.8 5391634.8 0 8028592.7 0 4422421.1 6904497.5 3778856 7854271.3 5718892.2 4777414.9 8262885.2 4563575.8 13263458.5 4840130.6 4219949.9 6438574.2 1926195.6 4504877.3 5725586.1 0 6584008.7 7819629.8 2611267.7 8605816.8 4904083 9603775.2 1088737.8 1902887.3 8585048.6 0 4202862.8 5693207.8 8258572.6 6641407.3 7288300.6 6133020.4 0 6077850.2 4125404.5 2483918.4 0 6978506.9 3255388.2 3670996.7 3482176.8 0 2705074.4 12647031.2 12527573.8 6174620.2 7563890 11708561.4 0 5663090.5 0 7563451.2 7011054.3 8531037.2 6206835.8 5138084.5 5693946.7 0 4737776.7 6033544.7 5684844.1 5048555.4 0 0 10463540.3 6483495.6 5777635.6 2608783.1 6939009.4 6678025.3 3936459 4627135.7 3460839.2 6496674.2 11829636.4 7607641.8 4958943 3266629.6 5030644.4 6283443.6 4660975.2 8526257.6 5364594.8 2871614.4 3831119.2 3490630.8 5935497.6 2426560.9 2038430.1 4226037.3 0 4649961.7 7508262.4 7127126.2 5130458.2 3895932.1 6555296.2 7798405 8993806.9 9495808.1 5317641 8894672.8 4103363.3 7722237.9 7592837 8518302.2 4966790.5 13957134.5 9014043.4 6065606 8118092.5 5198208 3468665.5 10382127.4 4764669.7 8875589.9 2846355.5 4008053.6 3549964.1 8010455.6 0 6426651 6801485.3 4718549 0 2923760.8 3963712.1 3463899.6 4767717.3 5863351.1 1060110.9 4322602.2 7627649.1 5815732.5 0 2804792.3 2586352.9 3377707.5 2948287.7 5810576.9 4659538.4 2040932.1 2419372.6 6289316.3 6749514.4 10703202.2 4515603.1 5624975.5 5444095 3625767.8 6992579.5 7214357.4 2543033.4 4022576.9 8521944.5 5645682.2 3453209.8 3063514.3 7500187.4 6033292 2923912.2 3673551.6 0 6385326.9 7839748.5 6469519.1 8338620.5 13347826 8132149.6 5042450.5 0 11786788.6 11795488.4 7876317.6 0 5448484.1 5461522.3 9458507.6 5047408.4 0 7192478.9 0 5390487.4 7845025.9 4745481 4891958 3778202.3 0 0 6443864.8 4431641.1 5084310.4 8107050.6 4157313.4 0 9984207 6222916.1 5142897.9 7844842.6 4636495.1 4956738.6 6759553.3 0 8297262.5 2447484.5 0 8221643.6 6162109.9 7954727.9 0 5466525.9 3137177 9032231.4 4156654.1 11986879 4909977.9 5298465.7 2870733.2 1669235.6 7302189.7 5096247.4 0 5927664.6 2586663.1 2995467.8 5461785.8 3076181.3 8148641.9 10752021.9 8250313 8088713.1 6357761 1906504.2 3542822.5 106.1137_47.7 - - - - - 106.1137 47.7 4 106.3313_128.6 4448066.3 3995158.2 4453969.6 3894958.5 3781257 2142643.9 3832680.3 2820904.5 3082348.2 3085386.3 1668097.2 4349544.5 1311211.5 2308598.8 3946803.9 2420324.2 1771833.3 3042286.8 1906799.7 3027481.9 3711968.2 2886112.7 3138596.3 4013548.7 3674646.5 6836174.3 4251788.6 2660887.8 1536375.6 2732504.6 4092990.7 2802656.2 3638430.9 2226951.1 2844825.7 3170719.8 2767126.5 1208433.6 3461247.2 2178944 1783537.2 2684665.9 2361509.4 3026029.3 2327301.3 1577099.8 1791667.5 2646537.6 2742901.6 4102608.4 6595942.1 5823441.9 6154901.4 4720120.8 2895605.2 3164819.8 2744542.1 2766173.9 2499148.8 2605108.2 2821891.1 2581262.7 3264728.7 3324610.8 2561828.4 2776322.4 2813423.3 2432015.5 3656554.9 2532617.8 1792561.9 2462296.2 2483130.6 2245109.1 5847101.6 6286589.7 3624589.3 2513157.3 1881024.5 2700457 3191280.6 2872820.1 2648482.4 2550936 2798176.1 2623862.3 1981753.3 1967901.2 2392494.1 2736012.6 2760798.4 1873506.4 1780725.9 2623410.3 1656907.6 2628452.3 2708756.3 4768337.8 5030211.4 6515591.3 6160904 6135506 5799002.6 2988866.8 3042452.8 3268278.3 2808581.2 2229765.9 3407692.2 2720421.8 2900743.6 3290532.6 2617842.9 2906392.7 2278285.4 2850607.7 3384128.6 3045674 3220809.8 2793786.8 2928824.8 2369063.3 2588629.4 3937173.1 1897927.7 2915006.1 2783857.7 2913712.9 2214799.2 2220222.2 2867415.9 2865003.3 2180124.9 2907834.8 2480339 2090449.6 2407847.8 2511773 2979948.4 2698266.9 2876191.9 2662072.6 2564160.7 2765606.6 1449185.6 3038302.1 5499273.8 6553440.7 7014349.4 4629416.6 7074311.9 4060350.5 3462288.9 2039477.3 2595293.5 1658554 3394267.1 1976344.3 2645598 2141368.8 2819728.6 1833646 3061016.9 3493201.5 2427976.5 993358.5 1423630.5 3047538.1 3474260.9 3436874.1 2252508.7 2898608.1 2745497.8 4802026.1 4467755.9 3659957.8 2862360.9 1787051.2 2599234.2 3879039 2076896 2184805.4 3485107.9 2201991 3395017.2 3990949.4 2029923.9 2741092.2 3581732.2 3772994.1 3987445.8 4113357.7 2942763 3671122.9 1637916.1 1825294.5 3429559 4253969.2 4467748.3 2450452.2 6409936.8 3949849.6 3060513.3 3672971.7 3753106.5 3711496.9 2815012.8 2873510.8 2958428.3 3530717.7 2278749.3 3136879.6 2174279.8 2954281.3 1867712.5 3234674.9 4200945 4208533.5 2395950.7 3187531.2 2966055.4 4038850.7 4501680.9 5583113.1 3099634.3 2577962.7 3155102 2285208.7 2116590.2 2975642.9 255620.7 1579093.9 2974516.5 2687235.7 2495029.7 2222361.4 2483639.3 1484588 1781527.5 1682637.5 4130659.2 1513765.2 2994383.5 5892787.6 3878551.8 3255456.1 1995013.7 106.3313_128.6 - - - - - 106.3313 128.6 4 106.3313_293 836728.6 1484779.9 1189734.7 858294.2 786139.9 659279.8 923664.3 949352 825219 1092354 873652.6 755700 922350.1 1143634.2 750370.9 863134.4 767363.9 764596.7 1170782.9 463240.1 1149801.8 959748.8 1064297.9 1221034.7 1242348.5 1212298.4 1227745.4 772734.7 1034495.9 994081.2 1378663.5 969721.7 1163144.6 1267537.3 710401.1 1419685.9 1291082 1311880.3 1341794.3 1023750.1 1076779.9 1302832.1 694347.1 1127278.4 1307620.2 1385981.2 1520391.3 1481644.7 1507763.5 1284393.2 1435625 924435.6 736066.9 1366182.5 944437.5 1152203.8 1051202.7 948334.8 624472.3 845214.3 1062056.6 1158408.6 867312.5 1138967.3 799794.6 593601.9 732785.3 1064112.7 914282.8 889283.2 1147257.9 1157356.6 1020351.1 809200.1 1232780.6 1103137.4 1072184.7 991470.8 1309080.1 992281.6 860927.1 864323.3 976963.6 1420957.2 980886.8 935854 1374575.9 1131348 1428182.2 1301071.2 1003118.7 1187833.2 1179364.4 1231454 1453194.7 1416548.4 1710458.9 1482407.3 1474618.2 1863162.3 1675759.7 1358651.1 1167735.4 1256333.3 1397629.5 1676765.9 1383460.5 1153443 1017975.1 810280.2 867850.2 1071463.4 846671.1 740944.5 1047475 1111076.5 1140551 636186.2 524290.4 916137.5 812773.9 618065.7 886632.3 863986.2 907400.1 1080575.8 1166735.2 1330613.6 1304700.1 1125847.3 1386751.8 1239961.2 1010710.7 1371753.2 1316468.8 1110361.9 1160284.8 1607258.4 1274159.9 1049519.5 1094787.7 985950.6 1375765.8 1214166 1027390.5 1038437.4 1022756.8 784114 735019.4 1568261.7 986692.6 1357938.3 810997 896199.8 556084.7 1164381.6 1151508.6 1400930.3 1559935.3 1191832 1278540.2 1083109 1165730 1131605.4 1445590.2 1279429 1539786.4 1544372.6 1253731.7 981080.3 1358948.3 1271756.1 724418.8 1133329.5 1132793.7 783888.9 1311738.4 1148442.8 976808.5 552883.5 995766.5 1043666.1 1021178.4 963108.8 766506.7 768635.1 1048494.5 996303.5 1136412.6 810394.5 911039.5 1155716.8 1230480 847846.3 1383375.7 680624 791510.3 1059398.1 983546.3 1133946.7 806035.6 672888.4 976058.3 1013979.3 931442.7 959741.2 635159.7 908468.8 884642.3 724065.1 1143034.4 966621.4 840346.7 1512323.7 937362.9 626858.9 1071252.2 1019797.4 1003795.5 797752.4 865803.4 643514.6 1237851 1080204.9 1102816.9 1205170.4 1028855.7 1354551.5 1183201.4 1313155.7 1322596.7 1044445 1207300.8 1381450.6 1600113.2 1017060.5 981886 1183457.7 1740495.2 1381008.3 1662313.5 1157870.1 1382336.7 1291050 1103605.8 1401961.6 1196465.4 106.3313_293 - - - - - 106.3313 293 4 106.5305_123.4 5182988.1 4403884.2 7974075.8 4561755.8 4262521.3 6262051.4 5123808.2 6793363.3 4989139.7 3351191.7 2698373.7 4901695.3 3146283.8 4848258.9 5383447.6 4343192.1 4246022.1 3196854.6 4919955.1 3107028 5667697.5 4703892.4 1301745 4931298.1 3345179.4 8422922.6 7790382.4 3440855.2 4199938.7 4368784.9 3093449.5 3708962.9 5820321.4 2846726 3536557.5 3021118.6 4361687.5 3525490.4 708909.5 2376374.5 5119054 2629426.1 3821524.7 598550.1 1507481.5 1585662.2 4789280 2011620.2 5924215.7 6052798.4 5532812.4 8502618.1 10414832.7 8484498.5 3885607.3 4008926 1529924.6 4019128.2 3033461.4 3175566.1 3610170.6 3862266.9 4229969 3605853 3809667.9 4113645 4171298.3 2492070.8 4213029.9 5030523.7 3824340.1 3879204.5 3961776.3 3273095.5 10016471.3 6642488 3599691.5 4283796.3 3055683.7 4167407.4 3382533.4 4243039.3 4281897 2943631.5 3823784.4 3196762.4 3697131.7 4267785.7 4127970.3 3554529.9 2570960.3 2772246.2 4175028.4 3692774.3 3174457 2297278.4 2301114.8 5066771.7 5227574.9 6937665.9 7049101.1 6861724.3 6165345.7 3853520.6 4257150.7 3667477.8 2533764.1 3251572.2 3106696.1 4286634.1 3931102.6 4842404.7 3924861.9 3611657.5 3352903.8 4483026.6 3482530.2 3714004.5 4375452.8 3844247.6 4416361.5 5072830.9 4330642.8 6452037 3604868.7 3246565.8 4828880.9 3419972.3 3561367.4 4416995.5 4051715.5 3660784 3646040.7 3796844.1 3628438.9 4301420.6 2672549.9 2026355.8 3129186.9 4174566.4 3060745.3 1245250.6 3206752.6 2646298.1 4554228.9 4097701.2 4865823.6 7937585.9 13267387.9 4012068.8 5186263.3 1692036.2 3706244.1 3735229.9 4437779.9 1685379.7 4707437.9 1918017.3 4167238.8 2224802.8 5536557.9 4672877 4805316.1 5103472.3 837626.7 2090128.1 3928925.4 1787683.9 2984139.3 4580049.9 3865986.8 4146159.4 5170736 9368026.2 3264808.1 3516691.2 3079668.7 4289559.6 3697024 3810960 6188217.9 4817870.7 1726192.4 5707611.7 3110362.7 4787173.6 5858464.6 3517125.4 6216468 4273005.2 2562693.6 5350062.1 4696065.8 714389 4239209.6 6472056.5 4006214.1 4877577.8 7874741.5 8634452.7 7862775.8 7471065.8 4902602.8 2363619.9 5273219 3958001.7 3686379.6 1263716.4 4418424.9 3595414.9 2763958.5 5192588.7 4343151.2 4541830.4 2685854.8 1816003.3 2789344.7 4628850.8 2297161.3 4801400.6 4874378.8 3741255.8 8812672.7 4986048.8 3161556.5 5562312.5 4572482.8 3930856.6 2183322.7 1480058.1 2346367.2 3656931.1 5701211.1 2207673 2064179.4 5551074.8 2485771.4 2934674.5 3722081 3668115.4 3362688.4 3490304.1 4498159.4 5623542.1 6586190.8 6064293.9 4703603.5 106.5305_123.4 C01424;C04720;C05654;C08538 Gallate;Gallic acid;345-Trihydroxybenzoic acid;345-Trihydroxybenzoate;Pyrogallol-5-carboxylic acid;DIMBOA;24-Dihydroxy-7-methoxy-2H-14-benzoxazin-3(4H)-one;24-Dihydroxy-7-methoxy-14-benzoxazin-3-one;5-(2-Formylethyl)-46-dihydroxypicolinate;5-(beta-Formylethyl)-46-dihydroxypicolinate;Betalamic acid M+ACN+2H;M+2H;M+2H;M+2H Multiple InChIKey=LNTHITQWFMADLM-UHFFFAOYSA-N;InChIKey=GDNZNIJPBQATCZ-UHFFFAOYNA-N;InChIKey=OJYGBLRPYBAHRT-UHFFFAOYNA-N;InChIKey=YQDKULBMDMPFLH-ORCRQEGFNA-N 106.5305 123.4 4;4;4;4 106.9506_54 13690799.8 42636091.1 26626779.4 25011286.1 10784582.8 11625686.5 13171234.1 15038071 17927724.8 14142506.6 14064435.8 10145013.9 11763732.7 15556807.4 11375606.9 10815049.3 11461100.2 14987520.4 16962008.9 12146178.7 13787697.2 13318324.8 9790708.3 11167965 12622890.4 27318819.6 26597566.5 14838239.2 13741498.4 11057840.4 12314539 12324994.2 13051371.7 13340409.8 16989448.1 14780790.9 12751378.6 13910845.2 11860483.3 10458043.8 12558842 8985863.5 11952135.7 12767279.1 14412428.5 14796957.9 12834215.3 13586364.6 28456782.6 29174882.1 28453464.6 40640876.9 26728252.4 28407007.9 14982254.2 11239602.4 12305950.9 13798387.2 10736921.4 14252812.5 12896034.3 11385320.6 12734862.2 14015557.6 10385175.2 14480052.4 11387493.3 11056486.9 12991777.5 14451503.3 10094058.5 15929221.3 15488082.7 11003091 26793839.5 28914296.9 12749563.8 14010638.4 11792721.5 12355694.4 12606154.9 14016472 20344687.5 13834205.5 9196896 10985313.8 12404870 11127058.2 11125545.4 14650760.9 11990690.1 11759375.1 17202805.1 10794324.9 11980866.9 10965593.9 15149317.6 24836323.6 23765390.4 30531438.2 34626838.8 25854989.5 23747005.9 15244152 11383938.7 12727841.5 12906915.7 14288401.6 9460650.1 10704565.3 10452238.8 15541039.5 13427995.7 13838973.7 11005772.4 13075883.4 13731694.8 11538761.1 16817581.8 12154520.3 10838971.9 14809667.9 9713771.7 28947506.1 11488781.8 12167269 14806114.3 10300489.6 12863171.4 13841887.5 11510115.9 12631577.9 12525332 10295038.8 11277294.6 20786583.1 17317605.8 9827953.2 14722241 15863724.2 8154193.5 10576133.6 12491422 11509122.7 21239223.7 15881426.9 28707260.8 26682823.1 34916558.4 37862181.2 31462035.4 25193754.1 12938542.9 13093366.2 13051417.8 10433254.6 9939718 11032403.3 14190792.8 10408748.8 10574448.5 9269835.6 11627616.6 14012949.2 10490360.9 15125606.4 11941266.7 12953711.7 15000793.7 10272367.1 13356168 12057191.6 15019557.1 26016932.9 25877060.8 11296684.4 12870163.4 15103863 13847216.9 16040854.1 13842830.9 14856891.9 14327883 13370336.3 12577261.9 16885261.8 13317094.1 13650559.6 12307632.7 12132299.8 10480462.9 13586773.9 13266113.8 12378679.3 11643964.7 11111324.7 28082118.4 19727847.8 35877868.3 36761451.9 25555395.6 28034767 11509777.4 9359111.7 17472318.3 14280373.9 11864919.9 11357419.9 14915242.7 14884170.1 16286368.3 12168556.2 14806404.5 13840009.6 10175858.5 11583871.3 12855098.3 14536632.8 13661064.7 14903311.1 11643453.5 12873985.8 25119490.4 25282501.3 12846392.2 8335119.3 10689268 11413753.7 15599363.3 12519378.1 13742030.4 18060473.4 17392550.3 12866033.7 9313628.8 12781297.2 12555288.7 10435035.9 11765400.5 8791392.5 9896644.5 9250860 12664347.2 26101433.4 24924089.2 32716334.6 14558897.6 106.9506_54 C01485 Chloric acid;Chlorate M+Na Unique InChIKey=XTEGARKTQYYJKE-UHFFFAOYSA-M 106.9506 54 4 106.9858_202.4 0 0 0 0 1408366.2 0 780826.2 0 0 362873.2 0 659635.6 630884.6 776767 637889.3 517524.3 855580.2 710972.1 0 1014965.4 584633.6 882881.5 654266.1 0 965331.9 0 0 0 1705712.4 0 1082014.8 491473.5 0 371652.8 969843.7 0 0 749904.5 552492 613168.7 621963.7 546331.3 519856.3 1208305.7 1237858.4 1240963.5 1357640.7 982247.9 0 0 0 0 446957 0 870673.1 978111.5 720341 767276.4 1028883.2 1023247.1 1044328.5 0 1678412.8 754881.6 1110330.5 1053035.7 968604.8 828682.3 1284551 1505245.1 0 717256.4 802794.8 904382.8 0 570598.9 778537.7 1407430.8 882990.6 1362731.8 0 1935070.7 1555987.6 387482.8 712951 840954.1 740036.4 838898.7 869899 578156.2 761341.4 0 572808.9 704931 380427.6 688145.1 488899.8 0 0 0 382970.3 0 0 895097.7 1086585.8 875338.7 949354.4 1165760.8 514757.9 1722345.4 840368.8 709322.8 855594.4 832314.1 0 924609.8 0 0 814722.5 672891.6 274703 0 609865.9 0 1019429.3 323838.7 1490451.4 913497.3 0 1038054.3 467442.9 0 1163143.7 421455.9 403327.6 0 588799.8 0 908948.1 1031034.7 801425.4 829800.2 975359.8 724232.4 829268.3 515580.3 574203.6 395844 1262475.8 0 0 0 318029.2 0 471753.2 346121.5 0 455531.6 0 1230941.3 941591.8 0 0 586670.3 0 1039487.8 715446.9 570154.9 0 567947.5 786522.7 742340.6 599070.6 0 0 0 0 1798472.1 835446.3 1352728.8 0 838218 0 1106518.7 1144428.4 1180799.9 843415.9 631967.7 1557310.3 846114.1 738969.2 1196952 763713.6 926597.1 744501.3 800951.8 0 0 0 0 653423.2 0 1282779.2 579546.1 1344680.6 1214839.8 1327128.5 795595.6 1219406 0 902812.7 769486.2 898336.9 1603856 1295461.5 1648772.2 925681.5 984051.7 499220.9 896869.7 1239279.8 1015940.1 0 0 1000956.7 724738.7 0 885842.3 613738.8 656926.1 751669.1 721759 391307.2 497926.9 0 690890 297448.7 950758.7 0 251749.9 687653.3 397729.2 659326.6 0 0 0 0 106.9858_202.4 - - - - - 106.9858 202.4 4 106.9916_290.3 3083227.1 5047903.7 4537863.8 4478982.6 3153412.2 3823229.4 3506969.7 3854988.8 3213038.3 3666941.7 3160940.8 3926972.5 3120037.9 3082208.4 3764026.7 2878565.2 2870650.5 2811263.4 2752794.8 3187154.1 4005323 3308837.6 3279016.2 3734841 3984194 4957288.9 5080730 3758063.3 3608826.8 3247303.5 3677588.4 3158793 4295929.1 3242994.5 3883090.3 3827008.5 4092763.6 3045542.2 3330259.1 3749872.3 2772855.3 3127831.3 3521055.1 3152370.6 2957565.7 3388183.2 4235311.2 3864816.1 3866625.4 3753886.2 3677525.1 4286927.4 4695205.2 2910814.2 3844444.6 3742803.1 4116560.4 4394976.4 2792984.7 2497403.4 3238128.8 3383502.6 3632548.3 3086198.4 4147586.1 4284673.9 3048836.1 3812556.5 4087851 3993066.1 3985231.2 4256039.6 4193272.1 3690779.8 3646684.1 3407580.2 3678424 3360048.7 4473460 3356469.4 3821477.9 3081052.1 2281786.1 4248769.4 3347043.5 3725493.9 3749564.9 4033430.7 4386250.4 3524018.7 4093474.1 2647587.8 4037414.1 3105944.7 3362538 3187027.8 3501180.8 3115510.1 2842284.7 3162591.6 2983570.7 2944975.3 3514659.4 3551331.4 3441761.2 3300348.6 3180881.5 3631842.1 2922491.5 3802379.6 3515154.7 3499913.8 2984300.9 3746161.7 2828996.9 3948476.6 3692962 4066541 3244395.4 3681427.4 2904984.6 3011340.2 3462355.9 2166823.1 3278462.2 3657791.3 3150646 4139319.4 4215366.4 3285875 3432785.6 3834947.9 4657141.5 4469955.5 3214894.6 3536280.3 4165905.1 2640591.4 4285848.8 3538501.8 4385006.3 4551610.7 3734704.5 4416256 3923309.1 4217507.5 3106624.7 4304518.2 4414239.3 3353945.1 3538889.8 3084793.1 3665419.4 3935200.8 3465291.6 4787602.3 3799724.4 3904912.7 2444456.3 3924468.5 3988176.5 4195283.2 3981042.1 3998872.2 3974704.3 3939645.5 4546531 3168613.1 2941447.3 2620106.8 3682083 3492467 4494548.9 3381388.9 4457785.3 2621111.5 3830942.7 3365554.4 2926726.7 3618169.8 3858417 3576014.5 3928473.8 3094002.7 4425266.7 3517929.6 3978964.3 3529927.5 3544432.6 3176128.4 3940024.4 3234167.2 4153193 2110292.8 3148291.7 3924878.9 3965996.4 2602703.9 3787372.7 3268357.6 3588511.6 4864946.7 4256015.3 4127689 3891749.2 3763530.5 3864655.9 2734468.8 3349268.5 3530691.1 4261672.2 3923943 3741596.2 2508816.6 2232416.8 3188942.9 4220733.6 3980511.6 2463521.2 3919496 3999436.5 3520455.6 3536035.1 3691059.9 3661361.2 3328043.8 3682942.9 3389336.2 3541133.5 3737273.9 3684918.9 3628888.6 3343891.6 3926162.5 4073906 3586194.2 3938812.5 2329834.1 3489623.7 5015038 2952997.9 3289817.7 3744445.9 3437675 3664669 3688537.6 3630277 106.9916_290.3 C06790 Trichloroethene;Trichloroethylene;TCE M+2ACN+2H Unique InChIKey=XSTXAVWGXDQKEL-UHFFFAOYSA-N 106.9916 290.3 4 106.999_63.4 10669170.4 7137150.9 9385817.6 8299181.3 13370196.2 10848881.8 8090008.3 7831445.8 9135680.9 9349848.9 8007635 8189687.5 10056346.5 10347411.8 7835419.1 9915238.9 10460383.3 10249334 8430509.6 9125636.2 9557999.8 10200627.2 10605878.3 9188525.7 11922419.8 7473670.3 6986489.6 10370732.9 11906636.2 13132699.7 9738501.7 10976132.3 8839031.1 8769754.2 9745359.8 9132779.2 9245970.5 10089125.9 8353375.5 9719650.9 12326110 9800561.6 10537447.5 13989712.8 13420752.1 12477977.3 13955450.2 14375391.1 8313083.5 8268302.8 11160305.4 9465441 7566709.3 7994508 8952405.1 12135759.6 8581093.4 10530854.7 14048258.7 8998423.2 13167150.8 10160346.5 11044005.7 9500695.6 10515465.8 10421659.8 11000085.2 9034782.8 14846623.7 11159114.9 9661476.1 10242714.1 11158037.7 12695244.5 8954155.2 7589918.7 11124499.2 12632669.5 11046577.5 10526956.3 9274392.6 12069340 14041900.3 8281025.6 10683953.4 8478400 9514636.9 10445920.2 9482003.3 8344436.6 9861088.4 10193247.6 9109872.1 11456365.4 11670632.6 10038127.1 12045143.4 7189452.6 7208944.6 8622536.7 8371554.5 8039685.7 7468903.7 8209013.6 10307358.8 9552267.1 9915418.6 10920227.7 13189604 11448248.3 10777701.3 9269854.2 10540146.7 9991034.5 11279137.9 9978042 10539745.7 9908555.7 9931737.9 10113056.9 9536197.3 11049194.6 10587306.4 8098169.8 9668901.4 10829498.2 13174900.9 9629908.7 8907658.3 9863332.4 9298896.9 10563551.6 10284718.7 10309074.2 9807083.6 9889155.8 9465198.9 20053727.8 8519284.2 13700181.6 10964267.6 9046607.9 11164730 9148944.2 11698747.3 10980391.7 11185636.1 9726084.7 10206476.8 8800188 10985624.7 4277711 9427863.4 9010078.5 11573426.4 7096940.2 10515894.3 8951244.3 11542383.6 13012077.1 11499949.4 11343773.8 10804409.5 11848100.8 10290089.9 12084531.7 11858535.1 11947312.6 7827898.2 10981429.9 9571940.7 11426817.5 10064864.6 8442139.1 4422803.2 11157691.9 10597180 10720734.2 9339974.5 11802544.8 10879549 9400022 9099399.5 11136970.4 9638171.1 10548077.9 11403934.4 8761600 11536977.4 12547980.6 10422971.9 8747315.2 10066853 10435805.2 10104850.3 9577660.4 11683465 9175971.4 6711749.5 7530771 8174931.9 8960596.5 9140938.8 8554050.3 10075929.8 10656466.3 10758429.6 9626735.2 11154929.3 15239855.8 9518289.8 11017335.3 12084079.2 11793565.8 10702866 10793320.3 11256896.5 9928906.6 10209543.8 9553429.1 11417181.9 11874825.9 9202168.4 8678734 10607704.9 10300136.2 12335377.7 11514933.3 10039471.9 11675359.1 9452486.2 8928704.7 8649223.8 10894851.5 0 10023879.5 11562693.3 8758367 13171151.8 10063039.8 9674418.8 10257135.8 11273136.1 6746873.4 5923117.7 5386749.3 9715691.4 106.999_63.4 C02924 Dimercaprol;23-Mercaptopropanol;23-Dimercapto-1-propanol;British anti-lewisite M+H-H2O Unique InChIKey=WQABCVAJNWAXTE-UHFFFAOYSA-N 106.999 63.4 4 107.0309_289.7 4532360.4 5807257.4 4123574 5632057 4634087.2 4741393.7 3995537.8 4363349 3859689.3 4552700.1 4711092.8 4306103.5 4002304.2 4875341 5194856.6 4365847.6 4087392.6 3398916.8 5000613.6 5327532.7 5070650.5 5472074.1 4194540.5 3450529.7 4069390.6 5247339.4 6566128.2 4735438.7 3619618.4 4729282.6 3351930.1 4526937 5211633.6 5423685.1 4250982.5 5180013.7 5180051.6 3885596.5 4185105.4 4624293.1 3356143.2 4829776.7 5086669.5 5493024.4 6124009.6 4678070 5568338.4 4027086.1 6316138.2 5744262.9 5348474.4 2751678.6 5419523.5 4690421.7 4611941.5 5036805.5 5668944.6 4758571.7 2809762.5 4359373.4 4487498.3 4088899.7 3520254.3 4661029.5 3352844.2 4032252.1 3943775.4 4374164.1 4231826 5391698.1 4746752.2 5407907 6414368.8 4197826.1 5498810.3 4760581.5 4570167.1 4375245.7 5222591.8 5398808.6 5574644.6 5083209.5 5398369.3 5519897.5 5384833 4446286.6 5235831.6 5312807.9 5379767.9 4223529.7 5178279.9 5471028.7 5815768.4 4211615.1 5424015.3 5253614.1 5840769 6281647 4803720.7 5188765.4 5912155.1 5746280.9 5735628.3 5789806.6 4459968.6 5955041.2 5176919.4 3868620.8 4711031.4 4810842.3 2148039.1 4868644.1 4862393.6 4819577.4 4906985.4 5413816.5 4727213.9 3594159.3 3746507.1 5132308.5 4729977.5 4696119.9 4941809.3 4474685.2 5430963.2 4721023.1 4010694.1 5211287.4 5581988.5 5003207.9 4965386 6353585.9 5740022.3 5172076.3 5786058.9 5201209.5 5085303 4882244 5638872.1 5273943 3616618.9 5102464.3 4318206 5618737.6 5553549.5 4962705.1 5038653 5255535.8 3594563 3817694.7 4030720.4 5699824.4 4764357.8 5370001.5 4912121.4 3280514.8 4617169.2 5519930.5 5495794.8 4943292.3 5191281.3 5285268.3 5432875.2 5642248.2 5640206.9 4683733.2 3848307.7 6080464.2 6201513.5 5793812.1 4922289.8 4740728.7 4843165.9 4875554.9 5663446.1 5180227.2 6229580.1 6306850.5 5252913.2 3633105.7 5306817.1 4287098.2 4906281.5 5675727 5579411.5 5807655.3 5049594.2 3568856.8 4642114.2 5050119.9 4924408.1 5063538.4 3229460.8 5268675.8 5524098.7 4704534.2 3678785.5 5251539.8 5022603.6 3772801.8 5252136.1 3835913.3 5100461.8 4918028.7 4870397 3401870.9 4498018.1 4594157.5 3453851.9 5073949 5405227.8 5323043.4 3331948.7 5399174.9 5586272.7 4487618.5 5966416.8 5204050.2 4913077.2 5290225.4 5317170.5 5026723.8 2355406.3 5489792.7 4228517.1 5302291.3 4944173.6 4626605.5 5368260.3 5277472.2 5150387.2 5287403.2 4851098.1 4646473.5 4995861 5429740.7 4985120.4 5199336.6 5113209.5 5345034 6022778.7 6461502.1 5578681.7 5263526.6 5317143.8 5050781.4 4852402.6 107.0309_289.7 - - - - - 107.0309 289.7 4 107.0396_99.5 1059782.4 5457202.1 3641516.8 3314678.1 1367892.8 959951.6 4482376.7 1077061.3 1019403.8 850390.4 1935234.4 989061.2 861829.9 864397.4 793277.7 714551.3 853364.7 1296523.1 935193.2 1024590.3 1084590 827349.7 819108 822468.6 617421.2 3221036.9 3381208.3 617271.2 1023484.5 635764.6 877995.3 924142.7 954382.7 1152660.8 1056395.6 992828.8 1052356.4 871771.8 1149513.3 1084407.5 848563.4 843869.7 861702 921923.2 1443808.4 1000732.3 1335358.2 949627.3 2205496.9 1722684.5 7754194.7 8064604.3 5070367.1 4443723.6 1175350.4 997254.2 1222481.7 1207754.4 927676.4 1053965.6 1174054.8 972119.4 1044832.8 1028503.6 1239982.9 1062174.1 889298.6 813114 931655.5 1030125.1 821147.7 766647.1 904667.9 1003874.7 3691282.9 3839151.9 975725.7 1220268.6 1194003.7 1056306.3 880919.7 1254917.1 1286457.9 1118088.4 812864.7 970597.6 823138.9 1029118.3 1084520.2 793400.1 989120.1 968728.1 751539.5 712543.7 1054087.1 948028.8 1025694.9 2155819.7 2409725.4 5532989.2 6438194.7 3670514.3 3093851 1148991.4 1081606.5 1104511.7 1134718.5 1164383.5 1123549.4 1281272.8 1318259.5 1375612.5 1419132.8 1190559.3 1251698 1084536.9 984214.7 926316.3 1039540.9 953153.9 945921.6 1147436.7 1091530.1 2343261.3 1226889.6 1046870.4 1244731.9 1020607.6 980383.4 1099387.7 800391 889106.5 1044953.7 1125912.4 738491.6 928617 1014260.6 1126467.6 976110.9 1109976.5 1152601.5 887902.3 1191750.2 950225.8 1284954.3 1681366.8 3795535.3 3305857.8 8929618.8 6518366.8 6637771.6 1214073.4 1170870.8 909149.5 933322.8 847803.1 762231.9 1178738.5 1139881.1 872395.5 876053.6 1461689.9 821051.2 1056576.8 786548.2 1464340.5 698443.9 906510.4 1017591 810690.8 1021843.2 1130306.8 658598.2 3928365.4 1372300.2 818201.5 1146125.2 1103053.7 1142619.9 1024591.1 1363124.9 1301499 931223.7 861275.2 1073980.6 1310321.5 1180247 1105425.5 1244866.8 715847.8 1295035.9 1112911.5 1550558.8 1429720 1155321.8 887570.5 2987923.7 1491800.8 6117842.3 8485677 3622938.4 3200039.5 1237062.9 901930.7 1021774.4 1498197.8 852142.2 902254.2 1117317.6 1069859.1 1459178.8 1140298.5 1332259.9 833255.9 922706.9 996263.1 1256111 1362505.1 583811.1 763388 1296908 1266341.9 4217126.5 3974368.8 1629171 1101569.2 1368432 1167822.1 996365.4 1029157.5 1042533.8 901858.7 773272 837773.3 671286.4 725604.1 1039110 1335491.6 905434.7 592226.2 692601.7 710080.3 1055654.1 1958034.6 1640868.1 4038781.2 1490490 107.0396_99.5 C11214 Thiocarbohydrazide;13-Diamino-2-thiourea M+H Unique NA 107.0396 99.5 2 107.0469_79.2 2114810.4 3691437.3 1721433 1347944.3 1020155.8 1272578.2 2104099.2 1464376.5 1826811.8 1570680.3 1829678.5 1312887.6 1184036.8 1373218.8 1591926.4 914184.2 1383206.2 1371627.2 1884645.8 2005407 2466390 1815113.3 1949746.5 1638755.4 1554457.3 1465717.5 1478484 1960287.9 2121343.8 2323383.7 1580389.3 1417277.6 1674416.8 1907728.5 1822361 1289502 1396404.1 1494962.5 1659730.5 1158051.3 994143.1 1444486.3 1986705.1 1618766.5 1775744.3 1673427.5 1743883.1 1629733.3 1620433.2 1430245.3 3649210.6 3606933.1 1875630.5 1300368.5 1446551.6 1166516.9 1608147.5 1705060.2 1638600.7 1635087.9 1784510.6 1960951.8 1129041.4 1368964.1 1718437 2202706.2 1708795.1 1427863.5 2289622.9 1985965 1501887.1 1638440.3 1804411.6 2792633.8 1744240.7 1725519.5 1471969.7 2335062 1550105.2 2691242 2165565 3079707 2671126.6 1092633.5 1361751 1732431.9 1251604.1 1837478.3 1510403.9 1136008.7 1523541 1568328.8 1572229.7 2095399.9 1310716.5 1432224.7 1535658.8 1370010.3 1364570.3 2915350.1 2928752 1498370.4 1506159.9 1413797.6 1768453.2 1234303.6 1732662.5 1401501.6 1829230.6 2414024.9 1384389.8 1462098.5 1574076.1 1882365.7 1992012.8 1580130.9 1432545.8 1388092.1 1941568.3 1665021.1 1166327.5 1491079.4 1577602.2 1454437.5 1434294.6 1935293.5 2648044.6 1494989.3 1568596.9 1724314.9 1426879.1 1569373 1855095.6 1463102 1962799.7 1554471.9 1287841.4 0 1912300.3 1421095.2 1340434.7 1593362 1490592.1 1375122.9 0 2666502.6 2176949.6 2103746.7 4429390.3 3084663 2577313.4 587717.9 1434566 1666739.4 2147455.4 987376.5 1199935.6 1219803.2 1127576.5 1861035.3 1248166.1 1462016.3 859080 1007313.2 1670148.1 1925905.7 1592233.5 1456687 1906381.9 1805138.6 1604753.2 1247369 1404933.1 1946270.8 861434.2 2303285.6 1333761.9 2340785.4 1864701.2 2301970.3 2107635.2 1650719.4 1593546 2407783.6 1830116.9 1274149.5 1596960.7 1595211.1 1826585.7 1803718.4 1203918 1698374.2 1408400.4 1931915.2 1561786 1840572.2 1845184 1699336.7 3431606.3 3692904.7 1410178.6 1559844.4 1877872.4 1025661.3 2314655 1872700.4 1730945.4 1944671.7 1698395.4 1284828.9 1911582.8 2316740.3 1863805.9 1757222 1756023.5 2800867.3 1798986.9 2296362.7 1449604 1935718.8 2308719 1973500.6 1428301.1 1546195.9 1389474.2 1433217 1904878.9 1458981.2 2003132.5 1845514 2032305.2 1555858.6 1311791.3 1171268.9 0 1771333.6 1087130.5 1351938.7 1296436.5 1245702.8 1205353.5 1394980 1315946.6 1249447.7 1011434.2 2604563.1 1134450.2 107.0469_79.2 C00065;C00716;C00740 L-Serine;L-2-Amino-3-hydroxypropionic acid;L-3-Hydroxy-alanine;Serine;Serine;2-Amino-3-hydroxypropionic acid;3-Hydroxyalanine;D-Serine M_[+2];M_[+2];M_[+2] Multiple InChIKey=MTCFGRXMJLQNBG-REOHCLBHSA-N;NA;InChIKey=MTCFGRXMJLQNBG-UWTATZPHSA-N 107.0469 79.2 2;2;2 107.0491_44.3 9593123.2 14356017.9 11096534.9 11856447.8 19657743.9 13798099.4 12996183.5 14198607.8 19274186.1 12580367.3 15363324.5 13033547.6 12976126.1 16888844.6 12962757.1 11429783.3 13657684.5 24338611.2 12626812.8 16977821.7 12380723.4 15842611.8 12209106.9 13064169.3 13413234.9 12063313.4 11970834.3 10178211.9 17241352 17886156.1 15852161.3 14859447.8 17928115.5 9960089.4 22718520.4 15673715.5 13515529.3 13602000 15272862.5 14689692 14784171.2 13278329.9 15174887.4 13165395.9 11651162.1 17111918.3 13614823.3 13403384.1 10588992.9 10728794.2 17280492 15650720.7 13203883.1 13176240.4 13362854.6 13290684.7 12892970.7 13411457.1 13633689.2 15456777.5 16389185.3 19498800.1 12955598.8 13543771.1 15855210.5 18889740.4 14786054.4 14597407.6 14085976.4 17665612.2 30071010.9 15257195.8 13120948.7 12983118.4 13013232.9 13380562.4 13918269.4 15308993.8 13024767.4 13830959.1 12005563.5 12500003 21021818.9 11611298.3 13728986.6 14627254.8 12805859.1 11741624.7 15868845.3 13497145.4 14868151.3 11486583.4 13142025.6 10702367.5 12714402.4 12727452.7 14945040.4 11346909.9 11550209.7 16216329.4 15631196.9 11933541.5 11820935.1 17754172.3 12349876.7 10513336.7 16126728.6 13286469.2 14362096.7 16317635.4 17699305.8 12945579.2 19007525 14761498.5 15519436 11533627.8 19726814.3 15954827.2 13281846.4 12747169 15967680.8 19104602.4 13302772.4 11544897 13527699.6 12891456.9 16431607 12932234.8 11799048.1 14432008.7 14534535 14724849.5 17315039.1 14665476.6 13257610.4 13052172.4 13278834.4 863446.2 13138357.9 13560780.4 15615371.4 13268402.1 15279232 12372961.6 18808889.1 15167027.1 15656011.5 15856743.1 20644826.3 15804148.7 17061173.7 5238244.9 12865913.6 9909184.1 14168335.3 13319484.7 12212719 14207301.8 12019331.2 13376541.3 16065958.8 16001719 10339246.5 15591545.6 17484475.4 20127534.2 13161643.8 13610093.5 17103305.5 11458246.5 14162648 13596616.1 14539137.5 14960981.9 7263121.4 16031791.6 14602209.3 15486432.9 14726501 17777741.7 19822042.1 14461000.1 13780670.7 16431275.6 17937748.1 17791769.1 15857877.9 10790210.9 10651823.3 15285388 13297698.6 15733562.2 15195922.1 18722330.9 16324555.2 14500746.5 16751981.5 9160615.5 16620502.3 16470564.9 11584553.7 10797555 14311005.1 13950968.7 14166346.3 16041974.7 16538562.4 18441014 15639433.4 21654473.5 12868586.6 14686145.6 15440414.3 17197127.9 18709950.6 12691376.6 16864942.2 12511594.9 9709939.2 14698862.4 15832957.4 16609177.7 12002664.3 12624046 14213381.5 16058868.9 14388790.6 16488655.7 14636108.8 13594733.6 12809270.2 13997528.7 10368103.6 16044494.7 4022268.4 11550802.8 13304085.8 14725368.8 21662840.6 17976130.3 15731285.7 17648172 14038800.5 10839410.7 10269963.2 14982053.1 12445950.2 107.0491_44.3 C00193;C00261 Aromatic aldehyde;Benzaldehyde;Benzoic aldehyde M+H;M+H Multiple InChIKey=HUMNYLRZRPPJDN-UHFFFAOYSA-N;NA 107.0491 44.3 3;3 107.0524_223 0 0 0 0 386629.9 0 1506773.2 0 0 0 0 1012494.7 688820.1 0 1040298.3 0 0 0 1525004.3 1508773.2 946393.8 1181636.3 889068 0 0 0 0 0 0 1298553.3 1487453 0 0 0 0 805438 0 0 0 0 0 1443334.3 2302705.7 0 2263839.3 1931626.7 0 2453361.1 0 1728723.4 0 0 1043087.3 2529656.5 0 527283.6 0 0 824314.9 1021206.1 806817.2 0 0 1441843.3 1586974 1613696 0 1961168 1850426.2 1450329.8 1483197.8 1026208.1 905600.8 0 0 0 1491758.4 0 0 0 0 0 0 784101.6 1048210.2 857090.5 1110254.3 1926917.3 2831932.7 834876 0 0 2544873.5 0 1220237.6 1436119 1431386.9 0 2299213.9 1661785.4 0 1381313.9 1633887.8 0 1173159.8 724883.4 895878.4 1944914.5 0 470365.2 1359434.5 0 1552333.6 1829902.6 1136668.4 1437480 0 833894 1113273.6 1818763.1 2041187.4 2207590.4 1005225.8 1989709.5 2438397.8 1285192.2 904870.2 0 1400975.6 0 835181.4 1754954.8 0 0 1224400.4 3808078.3 2479799.9 1065946.2 1358363.5 709232.6 0 2811967.4 0 1627985.3 936551.7 0 0 1711158.1 3049835.6 0 0 1655055.6 918630.3 1745609.2 1697508.8 1183953.9 2030030.5 836981.6 1056887.8 863881.7 1881303.4 1533600.3 939896.6 1009245.4 2835397 1359542.6 1591028.5 1089861.6 2588542.7 0 3015127.1 908684.8 863908.5 0 1683503.8 4146509.1 0 1370693.4 2882486.7 1376576.5 1402120.7 0 1369023.8 0 0 0 1194016.4 2037030.5 0 1690583.3 2599324.2 0 1016196.5 0 1944502.7 0 1884832.2 1560466.3 0 0 2505157.8 316850.4 1406120.2 2000022.1 0 1797820.2 0 1180684.9 0 1982321.2 499947.5 0 1621189 1184280.8 1480064.5 0 0 872687.9 2197225.5 3291156.3 1679431.2 0 3372156.9 2911914.7 0 1460099.1 1453526.7 1011675.4 732537.7 1276350.9 1668543 1133469.3 1338848.5 0 2189112.2 526661.4 0 1568450.1 1704905.9 0 753672.2 0 0 1347488.2 978035.6 1257036 1178647.6 107.0524_223 C20254 Ureidoacrylate;(Z)-3-Ureidoacrylate M+2ACN+2H Unique NA 107.0524 223 4 107.0532_79.6 23645298.1 37160499 18550534.2 18550216.3 14650920 16696787.7 26267400.5 13380966.9 27524184.4 20568440.6 22000217.1 15629672.9 14244108 18321790.1 20485223.1 15729010.9 15832852.4 15915623.8 23328794.3 26117094 28005937.3 21704603.9 24117135.2 20425808 18705241.6 19532132.2 19340522.3 25002148 27190016.4 23618362.1 17687929.6 16952075.3 17248476.6 22200122.2 20297132.7 17595985.8 16655958.3 16515741.5 19223300.5 14074825.6 13848959.6 16221589.1 21475261.3 23960351.8 23350565.8 19680911.8 20114541.8 19909309.6 17736118.8 15789362.5 34400010.2 36173942.9 24892892.1 22568140.2 18325336.8 15074715 20119372.2 19306578.5 19954734.1 20084314.1 19013282.1 24803480.7 17244743.8 18631494.2 20869141.4 26266376.1 24274387.3 20241103.1 23261058.7 24135023.2 20135302.1 19525278.4 24446358.6 29961629.2 19445726.1 20144674.3 15937311.1 30559452.3 20679184.7 29851800.5 23942860.1 31400078.7 31751457.5 14202004.9 16237545.5 20953524.6 16766162.3 22311583.7 18938497.4 14436789.7 19004523.5 18737646.7 19045922 26180279.2 16812397.1 16882784.2 17398947.9 15026784.3 14307251.7 27690878.7 30158701.5 17429895 17440074.9 18353002.3 17745356.5 14774486 20631501.2 17715835.3 20414838.9 27919349.7 17360548.3 18538527.5 18656467 23893336.9 25337757 20556602.9 16367616.4 16078214.8 17634994.3 22741751 15087022.5 19725853.7 18424839.5 17508840.9 19747661 22854790.7 29978184.9 17880768.3 18856663.7 21996038.8 17471730.8 19609693.5 22353999.2 17001637.8 16668317.7 18829310.4 17404268.3 19484950.5 24411449.4 18615816 16321806.7 21425380.7 17934397.2 16783860.2 17810179.6 32300066.1 25423880.9 24835691.4 43589570.9 31124367.1 25042426.5 6957772.3 15639457 17614862.3 19597429.9 12280109.8 16233391.1 16852741.3 14486529.4 20729630.3 17083659.5 15935639.1 11276479.1 17874073.8 21925703.4 19480396.9 20107413.6 17012738.8 22944719.2 22164869.9 20102295.3 19794374 17193338.9 21832928.9 10580060.6 27391930.5 17225160.6 26841228.2 22342428 26846816.7 25764112.2 19391628.9 15810505.6 26950631.6 22740187.1 18693624.9 21760095.6 19039699.4 23260038.5 19411298.7 15161155.3 18808030.2 17116499.5 23303829 21725229.3 22507291.7 22822793.5 20274639.6 33627787.7 33390379.5 16173655.3 15714800.3 22926815.9 14138538 25468107.4 22522954.7 23053295.7 25015999.2 20832594.7 16287000.1 26170662.3 23286120.9 20294240.1 23975526.8 21822540.5 34372341.5 20853511.7 26542570 17593371.6 22388800.9 26300438.7 23905867.8 19529336.2 18204639.4 15720213.8 14718050.5 26720418.7 18197627.1 19768327 21215343.1 23948068.5 20551074.2 16215690.6 17536577.4 0 22697306.6 12357268.8 16218353.3 15907298.1 19073522.1 17303994.2 19031759.3 18957686.5 13410198 11872153.7 26014013.1 14308393.1 107.0532_79.6 C00065;C00716;C00740 L-Serine;L-2-Amino-3-hydroxypropionic acid;L-3-Hydroxy-alanine;Serine;Serine;2-Amino-3-hydroxypropionic acid;3-Hydroxyalanine;D-Serine M_[+2];M_[+2];M_[+2] Multiple InChIKey=MTCFGRXMJLQNBG-REOHCLBHSA-N;NA;InChIKey=MTCFGRXMJLQNBG-UWTATZPHSA-N 107.0532 79.6 2;2;2 107.0603_31.8 656282.2 1578653.3 1380152 0 0 1084490 279161 1104291.7 1004238.8 440065.9 0 454356.2 897339.4 2016338.4 1248343.6 612540.9 973027.4 0 1488316.8 223967.8 2195198 940555.2 558991.5 2181200.2 1110006 1203490.8 1620078.9 843983.6 498805.7 291748.2 1661682.8 1704262.6 0 1267745.8 508294.8 2282404.4 2427732 1165044.7 485014.5 2277176.4 777589.7 1175608.2 1874892.2 0 650279.7 1931517.5 1269002.9 1367095.5 1962233.1 1814972.5 850359.3 978013.5 1287447.4 0 1277263.4 1017387.7 619934 1349758.8 1575669.5 989561.9 1353001.5 396308.6 1605137.6 1120434.7 525908.3 902655.5 2076572.9 1148069.3 1250301.3 336502.5 2076310.1 418516.8 484620.5 0 1946580.9 1621468.2 0 374659.6 777195 1971658.2 1102096.3 520063.8 0 1495691.4 1123659 2322991.9 628782.5 2464154.5 1601290.3 1918314.1 1445566.3 1278115 1113099 0 580180.8 1453818.1 1876700.2 926862.9 2001677.3 976330.1 1076701.5 2176189.4 2818584.6 544097.2 660140.6 1045643.8 203187.2 846418 941291.9 1249341.8 1672442.5 886581.8 1170148.9 23661.3 870949.1 2247691.6 704837.2 355088.3 1439344.7 481828.6 1553219.9 834122.8 1058841.9 1487788.1 836705.4 1562141.1 64938 1078859.9 1023653.9 1246509 913503.8 1364054.6 1105343.4 1490276.3 1176991.5 2106796.3 277186.7 46801.8 1823419.5 1432565.4 1582389.1 2285626.6 1402312.9 1174806.7 1115700.4 756300.1 2472142.6 1460961.5 2318522.4 1928466.6 1688972.5 662674 1506783.5 903308 801660.8 723083.5 584501.5 459101.5 0 1107661.9 1336658.5 1523777.2 1076015.5 454984.4 1405603.4 2565075.7 680419.2 1281828 1486288.8 1222259 1153551.5 1073382.5 1364002.1 1512532.4 1268637 0 671785.4 820333.3 825846.4 3606230.4 1020124.9 1216572.1 465007.2 1281325.2 1306338.1 891893.1 1094862.3 788415.6 862413.2 621019.5 1027937.8 969982.5 1154985.4 912118 1208189.2 3364940.9 2301595.3 2604201.9 799915.3 1677945.1 1092949.8 1281784.1 1102329 2740194.5 675691 0 2944929.7 1173297.7 1418020.6 827712.2 966615.9 1254331.7 1879836.9 610207.5 264615.3 1078510.5 1032554.8 459254 249968.3 787640.8 775858.2 1001175 1535819.1 3183585.6 1373424.4 1140504.7 1283694.8 206168.8 911751.1 1468528.6 764572.6 1500028 269007.8 875915.7 0 1883977.9 1024563.8 1064621.1 276088 1140955.4 1139808 791656.6 710409.6 1055035.5 2439085 913788.5 788194.2 107.0603_31.8 C01998;C10970;C14617;C18575;C19254;C20790 Acrylonitrile;Propenenitrile;Vinyl cyanide;Benalfocin;SKF 86466;Chrysoidine free base;Grasan Chrysoidine;Quinoxaline;MeIQ;2-Amino-34-dimethylimidazo45-fquinoline;7-Deoxyloganetin 2M+H;M+H+NH4;M+2H;M+2ACN+2H;M+2H;M+2H Multiple NA;NA;NA;NA;InChIKey=GMGWMIJIGUYNAY-UHFFFAOYSA-N;NA 107.0603 31.8 4;4;4;4;4;4 107.0603_77.7 1092385.4 1050368.4 588223.8 0 0 1147540.4 1300624.7 1189100.2 1047016.1 2707828.4 0 1544060.4 989528 1649797.1 1572853.8 557000.2 1624711.9 1339157.2 1460145.9 2560305.9 2574888.8 1215910.8 1115488.5 654142.5 1331306.8 0 1114346.5 1069310.1 4207869.8 1152362.3 992574.6 1268776.1 0 982209.3 918785.1 1232272.8 1224330.1 2493646.9 2051073.1 1372625.2 2075127.8 1076043.7 990209.2 0 1948822.4 1995058.8 1414276.4 1200101.9 994378.2 1023808.7 1137163.8 2784443.1 2820127.4 0 1306878.9 1216419 1096183.4 1521714.8 1492380.7 2187292.3 1909263.1 1888259.1 626946.6 779368.8 1349483.2 1548915.1 2411551.3 650484.8 2253570.6 2080749.2 869086.7 2654816.1 1208621.4 878534.9 2067894.5 1198261.2 3061305.8 477339.5 1032666.7 1050911.9 1325534.4 1772012.2 2729049.8 1335294.8 1478321.4 1003500.2 1208368.8 2457754.5 1491257.5 968918 1020109.1 656242.2 1276732.2 1144055.6 690150.5 972326.6 1144917.2 644169 971240.6 1104538.3 942345.1 698239.5 0 2026903 710347.4 1045588.5 1334294.6 1273718.2 1354110.4 1572953.5 2020427 1459311.7 1841010.2 682061.9 1378978.2 788834 3133764 1138494.7 726801.3 1290456.3 1123640.2 1619362.1 782258.4 865768.2 1202261.9 865674.5 1180006.3 1209179.1 1052741.8 2325862.6 964164.1 1358459.6 1894713.3 3257565.6 1405986.6 673088.7 1043269.5 329353.8 1044756.2 1431482.5 1844745.8 1389502.9 2858600.3 1213135 2491141.7 1447065.5 2603180.6 1919295.6 2494577.4 1303269.5 1425824.4 177463.7 434321.6 845328.8 883434.1 1183355.1 2245874.4 1508417.2 0 1337364.5 1685849.3 1272114.8 1437228.1 1529790.5 1207720.9 2173675.4 1179696.3 1984582.4 1137308.4 1450137.5 2909728.9 1878003.4 405891.5 2039797.4 343822 324302 496802.4 1826188.2 1076106.2 1962862.9 646095.7 1963706.8 1755274 1592944.7 712016.2 1402483.6 2374225.2 1477737.1 2833527.4 1119115.3 1469563.6 862601 1314148.6 1950500.7 1592450.1 2481140.3 1308638.6 1064646.1 1796893.4 1712442.3 1332280.4 1228168.2 1006103.9 710670.2 930777.7 0 1349000 1739262.8 1620644.1 592289.4 1409761.5 1806969.8 2096367.6 1301150.8 1969581.2 1280947.5 2971300.3 1341684.5 1148586.1 1524550 1374575.9 1105924.5 816527.8 2272570.7 4850129.8 2093877.7 988767.8 2248766.1 1172960.5 1638687.3 1107199.6 912664.6 953306.6 1516476.5 0 1015744 1574074.9 1338008.8 1382826.4 1436316.8 1774884.8 1944329 1219986.9 1110671.4 945356.7 1226919.8 1286437.7 107.0603_77.7 C01998;C10970;C14617;C18575;C19254;C20790 Acrylonitrile;Propenenitrile;Vinyl cyanide;Benalfocin;SKF 86466;Chrysoidine free base;Grasan Chrysoidine;Quinoxaline;MeIQ;2-Amino-34-dimethylimidazo45-fquinoline;7-Deoxyloganetin 2M+H;M+H+NH4;M+2H;M+2ACN+2H;M+2H;M+2H Multiple NA;NA;NA;NA;InChIKey=GMGWMIJIGUYNAY-UHFFFAOYSA-N;NA 107.0603 77.7 4;4;4;4;4;4 107.0654_54 2872829.9 0 891321.1 710469.5 3597130.1 1489500.5 1276930.8 1487803.8 1249393.3 1454322.5 1285647.1 1627365.8 2386838.6 1766739.3 1630197.8 1668234 1433226.4 1401006.7 1008281.9 1289399.3 1629492.1 1330611.1 1504910.5 1458396.5 1517767.8 0 0 1198025.6 1350884.3 1051072 1617312.5 1377227.1 1330002.4 1501763.7 881512.6 1686976.8 1353093.8 1588778.7 1266953.3 2051411.4 2553551.8 3310333.5 1468668.1 3301431.5 3392893.9 2595409.2 3701395.3 3743745.2 2064185.1 1706143.8 1229167.3 3580646.2 3301737 111969.8 2104985.5 1903109 2351689.4 1984327.3 1846768.6 2027671.1 1345668.9 1211940.8 1584354.9 2241120.7 1423176.9 1348261.1 1484111.9 1991711.2 2148924.6 1540611.9 1605028.9 1454859.8 2049531.8 1898359 173197.2 1313640 2081251.8 2079767.6 2268441.7 1874759.3 2271613.2 1773613.9 1357324.8 2043920.5 2337953.4 1477253.7 2201198.7 2256479.3 1641872.1 1535460.1 1666794.5 2087823.6 1015438.4 1509480.3 2094093 1998766.5 1938179.1 290922.6 83336.6 3512650.3 958381 1027727.7 1073099.2 1231605 1832089.7 1817600.1 1868920 1702616.8 1883469.5 1627294.9 1660277.3 1788730.3 1466768.7 1823474.3 1676376.2 2193134.4 1699783.6 1727606.7 2662651.9 1685151.8 1801758.2 1627430.5 1760820.2 1118900.8 1702014.1 1853214.6 1364599.4 1802153.9 1730508.2 1840823.1 1596232.5 1654295 1700041.7 1626454.4 1924985.7 1580385.8 1651286.1 2058410.9 1644931.4 3441434.5 2170819.4 1941497 2166143.4 2272726.1 1512759.6 1502836.1 6187180.9 1394875.7 4165736.3 427490.9 662674.7 998122.1 1127163.6 1136354.4 1263876 1562201.2 2371387 2356048.4 2614445 2211313.3 1727967.4 2227628.3 2277804.9 2292910.1 1391511 1124360.4 2059914.5 2066176.7 635457.4 1972721.4 2554820.5 2051764 1377437.5 892200.3 380326.9 2359940.1 2689286.3 1374826.5 1431722.8 1810467.5 2093997.5 2337926.1 1864519.2 2721493.6 2523629.4 2229127.1 1938469.3 2201109 2908649.3 2562743.5 2254421.9 2350330.7 2682514.8 1839480 1523044.7 1275716 1408425.4 272115 114862.9 380997 628175.3 793020.9 1723934.6 1395727.8 1649237.7 2184080.6 1627421.4 2008045.9 1728817.4 2675092.6 2202723.8 1886851.2 756099.8 2208605.3 1921942.4 1777399.8 1631368.5 1997515.3 2776758.8 1742235.2 2060107.7 1438026 671608.4 673779.3 2473748 1818395.2 1977115.3 2513255.1 2810189.2 2425360.3 2749807.8 1361672.3 3623719.8 2616085.6 0 2200767.2 2012371.6 1389855.2 1467805.6 1916507.1 1717312.2 1514862.4 2087606.3 433776.5 739687.8 427894.5 2385176.3 107.0654_54 - - - - - 107.0654 54 4 107.0702_125.8 501482.4 154127.5 1368351.9 555287.6 918623.9 395640.1 898997.7 1178901.5 1018332 1287442.2 1611316.5 759391.9 2242451.1 766800.4 555251.6 788344 1719678.3 1725125.1 527767.2 900602.4 1068355.1 938633.6 404140.1 520458.7 749885.7 599990.4 874301.8 314171.6 1458848.1 439596.7 418034.1 912049.1 259315.9 870905.8 937224.9 532879.2 809410.4 963618.3 826680.7 468231.1 1022714 1481878 959365.2 1311390.4 129634.9 981605.5 265913.2 702115.8 388160.9 1761158.6 1120299.2 495860.9 9612 0 838900.2 421395 259753.9 662786.9 788865.5 606670.1 352387.6 865900.6 739191.9 959575.5 1151010.6 425370.2 244196.2 1039026.2 788068.1 1037110.6 1334911.6 778076.6 2567169.2 1865710.1 514168.8 2076302.8 1087281.4 904725.5 594838.4 969890.8 1411265.1 924212.3 1085344.3 1206988.3 926081.5 890593.4 645668.7 852716.6 890858.9 812263.3 1466377.4 687477.2 1673979.7 845071.7 1004497.2 1593415.8 713699.8 973595.1 417396.1 1155748.3 1374990.4 1646409.2 1311682 1663775.6 2370888.1 2546906.5 1148268.2 1141885.6 1083261.8 1228187.9 925448.9 956396.7 713760.2 571591.3 639321.2 451512.1 476377.6 806753.1 845685.1 1049863.2 560293 479179.5 524630.8 1079711.2 986236.5 468457.6 365717.6 519668.1 1335031.4 551336.8 399174.6 652393.9 695599.2 408726.2 681514.8 580693.2 834009.1 498009.8 419000.7 713430.6 635114.8 926982.8 306865.4 869391.1 514336.8 487129.5 485640.3 626167.1 0 573442.6 215298.6 842309.9 1141929.9 316901.8 529578.8 664198.7 858092.5 823369 1036606.5 985582.2 646334.1 879675.8 671108.2 669110.3 554378.8 426971.8 1408947.6 254755.5 366251.7 313134.6 174884.5 1005513.7 195056.3 398635.6 304750 570031.7 817285.3 1015654 1277950.1 482911.6 1444852.6 793511.6 1350062.9 1161461 1254136.3 1685081.2 825592.1 811783 668337.9 1756348.8 1203200.6 472350.9 1102977.7 1692992.1 830942.2 1075604.7 436123.9 1034522.9 1797777.1 201678.3 185681.2 406566.5 530033.1 699394.8 999331.1 401248.5 451459.1 594094.3 250545 609755.3 741172 1100169.2 1174965.8 924213 1055831.1 1168680.8 642865.7 953796.8 1265416.2 1395677.4 2125417.8 1995633.2 353071.9 445002.4 481446.1 1078624.1 1616022.9 498465.3 1552744.1 914824.1 827699.9 740930.4 196879.1 1116408.2 981938.2 893780.3 832396.8 1192308.7 1545968.5 894399.2 988226.3 1892208.1 942338.2 550013.8 777015.8 737377.9 1607868.2 107.0702_125.8 C14689 Diethylene glycol;22-Oxydiethanol;15-Dihydroxy-3-oxapentane M+H Unique NA 107.0702 125.8 3 107.0855_25.7 2860768.6 7520951.4 1254105.9 2402596.1 8679755 10629948.3 7494856.9 10572113.9 11592961.4 13930026 16713740.9 8297052.1 5822383.7 8411098.9 9359875 7228948.2 8940956.4 12424483.6 16743467.1 13794531.5 11471054.3 8302333.4 10198895.6 10663612.5 18315408.5 1165938.6 1055824.8 14117612.4 9655444.8 19437951.4 12320305.5 11953292.4 14162157.2 9242723.8 9377743.4 10695712.7 17169718.2 11202684 8642346 9370103.3 9297106.4 10570256.2 10407018.9 10804571 12096014.7 10725007.9 8485485.1 6823923.1 1554281.5 1701917.6 6915959.5 6060622.3 5435002 1109552.2 11066446.7 9054257.4 11865370.3 10700709.3 5531817.2 10838017.8 11608352.8 14273504.5 8325705.6 9177882.9 10712610 14414835.3 6043216.2 9538724 8744346.1 15931439.4 17768060.7 11457456.7 7265159.6 10746827.2 838303 0 13324726.1 7303182.8 16511553.9 15210280.1 15851278.6 13926234 11617534.4 7352821.3 7402133.1 9061873.6 10883883.9 8069205.1 12880317 9761804.3 9313541.6 13294566.5 12405734.2 7122889.6 7263332.6 10983631.9 12511636.3 13279.4 2282841.3 9850081.4 6552530.6 1976581.3 215070.9 9316243.4 15388516 15099543.5 9967342.7 6802744.5 9951797.5 13739607.7 7796030.5 12070384.5 14389786 11958849.7 15011857.6 7679740.8 17400493.2 12494193.1 9222076.8 11085547.6 7290280.7 20028430 8198797.9 1478377.1 10024675.5 15021293.6 7409654.5 10707554.5 10495057 8499626.7 9855773.4 11015989.1 11081797.1 13143808.8 12095990.9 10858165.6 9287498.8 749009.5 14990257.9 9792112.7 11075757.5 9669516.8 12057061.1 11095024.5 10383523.5 9794219.9 171160.3 970954.8 6346716.8 6377548.1 3563487.1 1679853.8 10620260.2 15366366 6957636.8 11027801.5 15453008.9 14213837.2 7444834.2 13567874.8 9311588.9 7273323.2 10403036.9 13170834 11636920.5 12086292.3 9668126.3 7353298.3 22392950 15071375.7 8068674.4 8073568.3 8558523.2 2108079 3282765.1 21868932.1 18868159.2 8449078.2 11763453.5 10670680.6 13005744.5 7891819 8525069.8 9387443.6 16447376.2 9019423.8 9061161.4 10431609.4 12530867.3 9979147.9 5401785.8 10411377.7 7960733.2 9947869.8 10875847 9008909.4 2775470.8 2358247 8024397.9 8259110 2400553.8 2717648.5 8593592.5 13346842.1 9253115.1 8860949.6 10951896.7 9423470.8 7502526.9 11033809 13775293.7 10087925.6 9265238.4 10016139.5 10438183 8120100.1 9009689.3 9699270.3 12726971.9 10783424.2 9333218.8 10067529.8 1834083.1 1511921.8 11823125.5 11367311.9 23018130.4 9668113.5 11392271.6 11203980.9 13576480.4 12765484.9 8942656.1 11177627.8 4885737.2 10603056.6 8513111.7 14505635.8 25075511 8512654.8 9051680.7 9728042.5 8936872.6 2327763.9 2434817.8 7164343.5 6178464.8 107.0855_25.7 C06756;C07111;C07208;C07212;C19551 p-Xylene;14-Dimethylbenzene;p-Methyltoluene;Ethylbenzene;Phenylethane;Ethylbenzol;Ethylenzene;m-Xylene;13-Dimethylbenzene;13-Xylene;o-Xylene;o-Dimethylbenzene;o-Methyltoluene;Xylene M+H;M+H;M+H;M+H;M+H Multiple InChIKey=URLKBWYHVLBVBO-UHFFFAOYSA-N;InChIKey=YNQLUTRBYVCPMQ-UHFFFAOYSA-N;InChIKey=IVSZLXZYQVIEFR-UHFFFAOYSA-N;InChIKey=CTQNGGLPUBDAKN-UHFFFAOYSA-N;NA 107.0855 25.7 3;3;3;3;3 107.1082_47.2 3752176.9 2458442.5 1015829.5 1396748.5 3348258.4 2308953.6 2710137.3 9151749.1 6519609.3 3986632.8 5266079.6 1272119.2 3073093.2 5302718.4 3339716.4 3391242.4 955112 6537827.4 3141714.2 4497799.3 2927019.5 4213360.8 1498811.2 2487399.4 2554576.9 0 1715027.7 3578515.2 1407565.2 3264331.5 1644203.7 3416597.1 5944400.9 1277093 1897983.7 2386317.4 2191443.5 3925874.1 4193659.5 5005491.4 1550240 1991465.5 1624080.3 5219530.5 5860420.5 1754547.5 8208070.5 5553790.6 1526063.5 2428878.6 2178196.4 3320581 4808785.1 0 1625602.8 2144758.8 1972324.7 2037146.8 2497500.9 6870731.7 2671129 4226451.1 1646228.7 4423773.4 1904455.7 2205177.5 2052654.8 1913592.8 5250642.6 2017372.4 4752932.2 1659702 4569580.8 2084518.1 4046092.5 1773565.2 6453645.8 7103787.1 8448157.4 2356955.1 2234191.7 2403157.8 6951935.2 1837756.4 2546100.1 3364428.5 1753608 1985406.7 1831069.5 1993600 2773011.8 2080820.9 7752870.3 3351931.7 2310528.6 2096723.6 2094505.7 1709575.3 1655593.4 4938344.3 2206018.9 2109158.6 2125853.4 3016762.3 2587469.1 2348194.3 2533597.6 7457957.6 2764624.5 2506081.4 2417377.8 2161731 4895715.7 2532493.6 2461911.3 2752362.7 2263157.6 3041947.1 2197281.2 2350302.4 2748136.8 5316350.5 2516963.7 2209347.8 5266390 2441232.8 3217514.7 2613738.1 2431063.6 3751873.9 2174016.3 2276465 2438941.4 2176647.8 2426845.9 2763152.1 2371581.8 13277145.6 2211485.7 7640924.8 3699862.3 2462732.6 2972791.1 3421639.5 2583869.2 2636419.4 2675098.2 2506666.4 2745095.7 2147480.5 6278410.9 1682454.8 4247185.6 3518793.9 9379177.7 5394294.7 5164192.7 1796440.6 5642426 2289751.8 1729642.1 2610301.6 2279044.2 7073634.7 4126035.4 2344518 4763298.2 2159415.9 4374823.2 2991211.5 5518056.1 4934715.5 1949595.8 1694540.2 1437296.6 1770676.4 2231973.3 5083479.1 5656354.8 2086262.1 1280933.4 7078115.7 1587987.5 2534133.3 2148088.1 1868184.9 2177450.5 1769983.2 1843950.3 1885946.1 1934080 3449174.5 2126118.9 3164855.6 3285036 1845887.3 1930845.6 2053999.7 6785261.1 2402224.1 2337282.5 2276344.5 2671559.7 2438194.5 2009856.3 4825453.6 2465745.5 2159760 1286629.2 3292738.1 1960163.6 2236500.7 5486161.2 2435363.2 7092400.3 2632061 2792816.9 2336413.1 2653179.7 5875474.6 7726431.6 2673517.2 1940497.5 2302467.6 3039681.2 4283378.5 6626039.3 2302265.7 2356819.8 7737219 3068176.6 3856098.5 2417606.2 2670760 0 2625604 1952932.2 1971207.1 1850153.6 3012408 2329343.8 2442367.1 2470152.4 1473029.9 1674544.6 7745173.7 2278765.8 107.1082_47.2 - - - - - 107.1082 47.2 4 107.1107_47.4 3261409.7 0 6944269.8 0 4562165.5 0 4954692.3 5422029.5 0 4386921.8 0 12589782.4 5935562.4 19843913 0 4814288.6 5335014 3452492.5 0 5263334.3 11334719.4 11624069.6 3861287.9 0 4725811.8 0 0 0 0 7784733.6 11259569.4 3323829.4 0 6249304.6 3833168.8 0 3109187 4476358.1 10508564.7 5311129.9 5084385 6100805.6 8301656.4 5005996.9 5557792.3 8337490.2 4452621.8 3114921.5 6541861.4 6080583.7 5883468.9 12277926.6 3910813.7 0 17135875.4 6906500 2683208.9 8053349.7 5909251 8746279.1 9994598.5 4841720.7 7325993.9 11446424.6 10043758.3 8797141.4 9118972.1 6285430.2 6193955.3 12321746.1 7215609.3 2814583.3 1929348.5 6936706.2 6597097.6 3743578.1 10599773 3266677.8 7762064.9 0 2811084.4 0 9860506.7 5223310.3 2807122 6275771 8086129.7 4875239 0 4046684.8 4958968.8 4709770.1 5061257 3083347 3828294.8 3644986.8 8819247.2 3122873.4 1319040.5 0 229662.1 5618947.1 0 11100324.7 6011113.7 688093.5 5491057.1 8058717.8 5183396.4 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150127.2 140012.5 160458.3 139990.2 127621.6 124966.4 145418.8 124751.5 146378.3 0 148363.4 138240.5 118643.9 962642 121028.7 624342.6 115431.5 116907.4 778035.2 113808.3 113871.2 1532269.7 118239.7 649188.9 0 131050.9 212145.9 149241.8 734808.8 153187.2 149986.6 139780.8 256666.4 157473 138935.8 128252.4 101125.4 140783.4 119162.1 141703 121114 134423.8 0 0 151866.8 108.0149_21.1 C19268 Niridazole M+2H Unique NA 108.0149 21.1 4 108.0227_295.4 18555882.5 15495180.6 11751936.2 9996462.5 12530175.5 18588211.2 9380437.5 12592412.4 19967790.6 19281274.6 15943327.8 12691516.8 16743205.3 11787173 9574573.3 12542844.8 11132512.8 12162410.7 13273582.9 34056043.9 12458749 12260209.7 12055199.8 12640510.4 13174870.3 8032992.4 8082416.5 13327902.1 18225523.9 11059353.3 11078876.5 11449153.1 11703644.6 11598056.4 17080430.1 11930146.6 11562432.5 11054590.8 11840125.8 11745199.2 11908277.4 10802456.7 11235083.6 11997578.5 11687902.5 11420822.8 11097083.1 11110561.7 8643225.6 8250806.4 7759455.5 8425591.1 17762311.8 8842985.1 9927679.4 10760048.3 12093970.3 13081319.1 11864304.8 17021077.6 15747203 11843021.2 20117416.4 14117462.5 14777936.3 17043486.2 10970198.1 27963132.3 9836328.9 11202860.8 13453656.8 11720336.8 14042928 16869196.8 24722737.1 6505514.7 6495039.9 9364182.1 9890711.5 11872941.9 11624373.6 11195498 9755240.7 10193084.9 11040605.8 9710271.2 11915764.9 11565269.4 11201148.8 10375526.7 13854227.5 11511680.7 12085561.7 10088455.8 9558824.5 10984019.3 15353034 8265366.1 6862892.5 6294423.8 3558433.4 4449219.4 5640649.9 7209525.8 4635231.2 5839233 13711071.1 8472017.1 11770954.5 10190055.2 16905559.3 12784389.3 20615417 14154636.1 12910250.3 11272987.9 12009066 13823709 14869960.8 11770539.4 12093355.3 13010380.7 19293891.7 9021515.8 10059572.5 14174764.3 11788789.9 12100659.1 12471193.1 15554701.1 11868763.5 12366587.3 13089373.8 8442089.2 11612421.1 12141847 11430887.4 17880058.8 20809279.3 12459615.3 14458199.1 13260364.7 10681403.7 13379420.9 12383093.1 15487862.5 18092434.9 8936897.2 7440626 7073247 19504744.3 10436185.7 11104532.2 11564250.7 22628483.9 11950573.9 16370872.9 12416787.2 27456268.3 8582228.6 12112289.1 13122682.1 19229031.1 12184956.4 11977362 14556086.8 14437581.5 12244472.3 12098055.4 10791464 11324882.9 13616123.3 11423579.6 19858813.8 9309947.1 10458507 9913115.8 11313066.8 10266649 10858412.2 10126840 10128677.4 9763825.3 9854200.5 10303477.4 5396269.6 11581303 14566970.6 10468528.2 14918492 9925815.7 8739294 10533394.4 9115542.7 8289127.1 11583022.7 10100538 11164259.8 7841404 17249167.6 10871910 9846151.7 11879310.3 24118387.3 13287279.2 11971577.1 14487189.2 13935109.5 13367970 12501581.1 12287700.9 11071911.8 28478677.5 13224787.7 12483079.9 12229378.9 13023277.2 8437183.1 12001554.4 11626960.3 11128549.3 9765644.4 10224755.7 10334579 10361915.3 10589066.8 9074544.2 9612008.8 10420666.1 10923347 9292914.2 11124173.8 10202153.4 15469754 8996543.3 12316751.2 10626786 10584575.1 9773839.6 9148619.9 9995522 9365771.8 9117674.4 8699635.6 9623171.8 6298383.4 6610389.2 108.0227_295.4 - - - - - 108.0227 295.4 4 108.0541_79.2 3892393.4 6386188.3 3249490.2 3350729 2029287.5 2469953.3 4382746.3 1888024.5 4250696.5 2849019.6 3368562.2 2353339.1 2056501.7 2552897.9 3090850.5 2073419.3 2242795.6 2385521 4074291.5 3946056 4635519 3055087.4 4122122.5 3465553.2 2806794.5 3526786.3 3228573.7 4338717.8 3965819 4421675.5 2247991.7 2629530.5 3081850.3 3446321.2 3088661.5 2766458.7 2569611.2 2541306.2 2803788.8 2158085 2320309 2748930 3717827.6 4006042 3891041.7 2857238.8 3102295 2780351.8 3010743 2764597.8 6014799.3 6607810 3736316.9 4159621 2453180.4 2204677.6 3166372.2 3086754.6 3254486.6 3354748.2 2702360.6 4187759.8 2636534.2 3307452.3 2456056.9 4367812.7 3648491.7 3175107.7 4168095.4 3536161.3 3245129.6 2532747.5 3905061.2 4715611.8 3377027.9 3368632.5 2398017.3 5069783.5 2979894.2 4829011.2 4086119.6 5137229.9 4849242.6 2228478 2719388.7 2660337.1 2666120.1 3039448.3 2947123.6 2227528.7 2977814.6 3431870.4 2934306.1 4121293 2482837.5 2526815.9 2650030.3 2464164.4 2418684.4 5214595.3 5415814 2998717.6 2828908.4 2958779.3 2553009.5 2148245.6 3226486.4 2580884.3 3208932.2 4122050.7 2385611.9 2829218 2484772.3 3851747.8 4278282.3 3247575.1 2689310.1 2632267.8 2807116 3855923.5 2260026.5 3180316.7 2905308.4 3048904.6 3182754.1 3752222.2 4527608.1 2877331.6 3047335.3 3567424.6 2781601.7 3101290.9 3460195.5 2642305.6 2819385.9 3200360.9 2649782.7 0 4202289.4 2935980.7 2303886.7 3310816.7 2542110.6 2705133.9 2695183.9 4712080.8 4419929.9 4108304.9 7968370 5852943.7 4646208.6 1260439.2 2001508.9 2932755 2974079.3 2048359.4 2475743.4 2751623.4 2221328 3130132.5 2481680 2401011.1 1726457.8 3004735.7 3818872.5 2574563.8 3261603.1 2617864 3880696.5 3173297.3 3526724.7 2697120.9 2347759.1 4376196.7 1824174.1 4538918.8 2649694.4 3758249.4 3504337.9 4218140.1 4180933.6 2507182.8 2613817.8 4732393.3 3540394.7 3072047.2 3454125.7 2987834.2 4059542.9 2907906.1 2213910.6 3071632.7 2498701.3 3766870.6 3208993.6 3186654.7 3810934.7 3700341 5660119.9 6405872.3 2974593.5 2930126.4 3464530.1 1814696.7 3624100.1 3548780.5 3507814.3 3433626.7 2819600.7 2977201.2 3559853.3 3393661.5 2939204.3 3431156.2 3497299.9 6186046.6 2817664.3 4579498.8 3265749.8 3452849.3 4140509.2 2926559.3 3200950.9 3292023.9 2416790.8 1877403 4537290.5 2432742.6 3311846.3 3594852.4 4465814.1 3510399.7 2593212.8 2835620.4 0 3665633.2 1674062.3 2293951.4 3204330.3 2770791.4 2634644.7 2936407.2 2933163.1 2460826.6 2223287 4586635.5 2276449.3 108.0541_79.2 C00065;C00716;C00740 L-Serine;L-2-Amino-3-hydroxypropionic acid;L-3-Hydroxy-alanine;Serine;Serine;2-Amino-3-hydroxypropionic acid;3-Hydroxyalanine;D-Serine M_[+3];M_[+3];M_[+3] Multiple InChIKey=MTCFGRXMJLQNBG-REOHCLBHSA-N;NA;InChIKey=MTCFGRXMJLQNBG-UWTATZPHSA-N 108.0541 79.2 2;2;2 108.0807_222.7 2161716.7 762152.5 944285.1 1576603.7 1031767.6 1572876.3 1792118.1 1036679.9 1248816.3 824193.1 767716.6 646287.1 749094.7 1166239.6 418335.3 938035.6 1260882.6 1563704.3 1238647 989801.4 1021950.1 1180408.2 1143946.3 1202860 1213029.6 1295058.5 769890 1077139 1253695.8 1320632.3 715154.6 1359655.5 1007397.5 762531.3 635824 513222.6 1107114.1 1186859.5 1648267.9 1412295.1 893109.8 775836.3 1151212.5 700568 770508.4 724477.4 1115975.6 537613 925355.1 790747.2 1430590.3 1327700.6 549956.4 702522 1115886.6 715867.4 1226468 752631.1 739106.9 887525.4 933676 443319.3 819692.5 1304235.1 1178072 872559.8 1183895.3 1311978.7 1512364.2 1133539.6 1779550.7 986349.9 793606.7 1322418.5 2171691.9 1490843.5 1408310.5 1294078.1 1064144.7 885055.7 1348524.3 820864 1258270.1 655782.5 757565.3 1020750 1380251.5 507241.1 1154425 1269103.5 717362 904538 946454.4 629356.3 809561.6 922433.2 648842.6 969283.5 1174248.3 1573919 1537553.2 1250745.7 1238169.1 1227718.9 853249.3 2024833.9 898133.2 799107.9 631482.9 1281991.8 1102589.9 484669.9 1306512.3 810380.4 1582906.9 1028717.7 1376295 1100412.8 1385264.9 612223.2 1040634.4 376122.9 755056.6 1943275 832482.7 790119.8 756527.9 590001.5 652808.1 951181 976726.1 817930.2 1200310.8 806318.4 493248.1 1268821.4 894836.7 894843.4 874718.7 1057658.2 698587.5 1139941.5 834738.8 1055147.2 866621.1 1356212.1 597264.5 1048897.8 1136962.4 1454913.2 1011202.5 1203684.7 922055.5 1497604.7 1572296 1066453.9 592838.3 653742.5 1133338.6 807418.8 510973.7 883714.4 901445.2 1133970.4 646748.9 518491.8 730499.9 1083835.8 651824.3 763852.4 1479834.8 1473091.7 941323.8 819794.2 468214 1325015.6 663191.8 1287599.7 857022.6 776993.5 1128597.2 1038418.3 1196416 611046.2 819756.9 537040.8 1022851.4 2119116.3 1181402.2 935996.1 1268120 1418771.8 923416 1343873.6 783795.5 1315872.7 1284161.1 769145.9 1339395.7 1127805.5 1255044.5 1139788.5 876997.6 859586.5 1425030.3 793374.1 1554238.5 521623.2 634465.3 529787.7 972313.4 1389494.5 1202027.3 1536240.6 824938.3 892495.8 735842.2 996277.9 1140447 1216381.4 1007739.1 873866.6 1001412.1 628358.8 646808.8 948445.4 1355014.3 759381.6 1276415.2 1163382.2 628433.1 1316421.8 1733501.4 723651.8 1018200.9 915852.3 694030.6 767395 509925.5 898824.8 1085137.1 1877356.7 936294.3 1007079.6 1733947.9 1711114.2 1492630.1 108.0807_222.7 C02299;C14403;C15562 N-Methylaniline;N-Methylbenzenamine;ortho-Toluidine;o-Toluidine;2-Aminotoluene;Benzylamine;Benzenemethanamine M+H;M+H;M+H Multiple NA;InChIKey=RNVCVTLRINQCPJ-UHFFFAOYSA-N;InChIKey=WGQKYBSKWIADBV-UHFFFAOYSA-N 108.0807 222.7 3;3;3 108.0807_26.2 4732234 2107003.4 3323657.4 2731583.3 1174305.1 1340831.5 1120948.3 1372588.4 1434720.2 1150258.6 1227080.7 1503723 1555591.5 1206493.3 1711477.8 1400545.1 1387331.8 1208076.7 1308601.1 1594473.3 1475140.4 1164475.1 1384095.9 1522833.1 1284057.7 3289786.7 3577319.4 1218266 1351647.4 1205318.7 1247129.6 1275975.2 1318763.7 1252002.2 1174337.1 1728010.2 1607028.3 2552238.5 2133674 1712416.3 3919785.7 1634730.9 2108744.6 2023773.8 1589608.6 2054290.8 1911647.3 1946076.6 3141507.1 3179399.7 2732783.1 1740554.2 2727176.4 2988424.2 1243508.5 1326507.4 776929.1 1539921.1 866268.4 1120060.3 1017366.2 1376556.5 752191.7 1389806.9 1347095.4 969496.9 3320586.6 1795094.6 1705351.7 1111635 1548318 1463309.1 1163239.5 1058490.1 2757892 2948813.4 1850746.4 1211089.3 1663070.5 756687.5 2124017.9 1313005.6 895001.6 1819003 2415615 3186925.3 2203694.7 1714482.8 2542241.2 1276616.4 2254515.8 2691216.3 2310707.6 906935.5 1536320.4 1790452.8 1617830.9 3485810.4 3892166.5 3265188.1 2339937.2 3568821.4 2991441.1 1149875.6 968401.9 2046504.8 1269290.7 1906720.1 1263607.4 493930.5 1338248.2 2278282.2 2139999.7 2176391 1921072.4 2430528.4 2475416.3 824176.4 1832661 1940392.3 1967197.5 2282901.9 2617039.4 3661238 1966837.6 2104699.6 0 2529779.2 2424650.7 2506453.6 2402367.5 843341.6 2789933.1 2225327.3 1759785.5 2430135.2 1673071.1 226942 2476854.5 1030282.9 1746944.9 1874320.2 1875464.1 1460752.8 1811787.9 741172.5 2541104.6 2029257.5 2523756.2 1759403.9 1542702.1 2954767.1 1822079.4 2014800.3 0 1124538.6 1526108.6 2331692.3 2156495.5 1396227.8 1208697.2 1685878.1 1319237.2 2143614.1 2225883.4 0 1672167.4 1907485.4 1499344.5 1848952.5 1773850.4 2474612.5 2106399.6 1882053.7 3029907.1 2258449.8 1050272 1957849.8 1292341.8 2238847.9 2501300.5 2214324.3 2767041.7 1027210 3293500.1 1959974.1 2536876.9 1752584.5 2514745 2269963.6 2749956.6 2780356.7 2746394.5 3405448.7 1776550.8 2729372.8 2520199.9 742890.5 3767675.7 2642082.7 2870911.4 2406817.4 744054.3 1223068.9 1044813.7 1406652.1 704120.6 2222403.4 1900066.8 1605134.1 1874974.3 1807636 1014186.4 1705804.3 1766364.6 1832017.6 1602264.3 2246607.4 1871839.1 2075939.6 1849047.8 2029641.1 2635284.4 2958622.3 2448862.7 2130658.7 1943830.1 1970930.2 2192589.3 2557319.3 1783579.8 3164412.3 2396071.8 3778158.2 157099.8 1583096 2006526.1 2178947.9 809429.1 988357.8 1993204.8 1457384.5 1383377.5 2827412.9 2962131 3236338.8 4724987.9 108.0807_26.2 C02299;C14403;C15562 N-Methylaniline;N-Methylbenzenamine;ortho-Toluidine;o-Toluidine;2-Aminotoluene;Benzylamine;Benzenemethanamine M+H;M+H;M+H Multiple NA;InChIKey=RNVCVTLRINQCPJ-UHFFFAOYSA-N;InChIKey=WGQKYBSKWIADBV-UHFFFAOYSA-N 108.0807 26.2 3;3;3 108.5174_267.4 1651109.4 1178902 1097485.1 868595.5 1660207 2467322.1 1335988.3 1049024.7 1584781 1870732 2040472.8 767541 1832096.5 813880.7 1120870.6 1208845.3 1507004.5 1943088.5 1871116 1379179.6 1416400.5 1986959 1291951.3 1165454.4 1552670.8 728333.5 474990.2 694566.1 1269633.7 740411.9 1461532.7 1231880.7 1667445.7 745426.1 1411275.8 937651.1 1827046.5 920114.5 2067654.5 1149980.9 1139535.1 1500665.8 839129.6 1466632.9 1035837.4 654419 1111661.4 881735.3 946108.1 758278.9 673368.9 420320.3 1535220.7 0 1538797.3 1583167.7 837982.3 958303.7 1048704.5 652438.6 1409516.6 1443756.5 1420439.5 834582.5 1227454.4 1591221.3 686252.9 1996495.9 800405.8 1089163.1 1697465.3 1361617.4 1641744.9 1484588.8 681917.8 949570.9 1264980.9 1397317.2 862405.8 799709.8 941891.8 1395807.7 1836021.5 1862494.7 1798756.3 1534085.5 1650828.6 876690.9 1761491.9 1761697 1179995.9 1433062.1 1324077.3 1643473.1 266923.7 901100.4 2153465.4 820813.6 520842.7 0 708694.3 397720.7 114799.1 998600 993716.6 1805755.5 1270393.4 1307512.3 1729007.5 1005076.4 1421770.7 1607895 1664798.5 1741668.9 1226039 1218323.2 1600032 1217315.9 1412849.5 1955946.8 1454677.6 1651107.2 2105222.7 838090.3 966188.8 1469698.4 1795897.3 1284747.4 1019382.5 1993189.5 803134.3 1327323.9 907061.8 1698453.5 1781371.2 1144207.4 1904190.8 973312.4 1764807 395875.7 1598874.5 1490657.4 1303399.4 915846.4 882189.5 1562074.3 1576502.6 571042 0 538098.7 860769.4 1625819.7 1747718.3 1246749.1 1483373 1032387.8 1505420.7 1210982.1 2115149.4 1262672.2 791703.7 1449530.6 1581860.3 1120266.1 542451.8 1873651.5 1220573.8 1672440.2 1901657.7 1037920.2 1435092.3 1512627.6 1490290.6 984723.9 1067483.8 2013503.8 1351035.5 1881454 998385.6 1086087.4 1543989.8 906832.2 1255945.3 1134476 1108285 1305776 2475447.4 1616026.9 1582125.8 2077905.1 1475456.8 1160729.3 1002055.4 247873.4 1259332.3 881373.4 654716.2 950166.4 503930.5 782102.1 869232.3 409282.1 1633010.8 1473467.6 1422134.5 839396.2 943372.9 878743.8 1701574.9 1437875.3 1050908.1 2345065.6 2145925 1376943.9 1277312.2 723435 1105792.6 605591.4 750849.5 1439075.2 1533880.7 883069.1 705838.9 502251.7 871448.7 1463135.3 1352254.1 1283753.1 1693332.7 1349637 1059981.1 846547.8 2043094 1610861 1931894.3 1255596.3 1022657.8 1231768.2 1320661.3 1390868.9 1729978.4 1680402.8 1977314.2 1376326.3 1300255.6 446129.6 1263488.5 108.5174_267.4 C06055;C07280 O-Phospho-4-hydroxy-L-threonine;4-(Phosphonooxy)-threonine;4-(Phosphonooxy)-L-threonine;Rhodanine;2-Thioxo-4-thiazolidinone M+2H;M+2ACN+2H Multiple InChIKey=FKHAKIJOKDGEII-GBXIJSLDSA-N;NA 108.5174 267.4 4;4 108.5175_90.7 1591955.1 2676364.3 2178784.8 1919616.7 2869351 2178218.2 2440636.7 3328723.5 2876691.5 3352094.1 2344018.4 2499945.4 2968471.1 4053695.3 2804582.8 2445343.9 2081427.1 3369997 2893313.1 2099015.8 2685116.9 2707836 2354029.1 3340006.5 2103179.6 2317860.3 707594 1709029.6 1788384.2 1682349.2 1791318.9 1515775 1698093 2162678.1 1811275.7 1848892.3 1811755.6 3186939.5 1564713.7 1849647.2 2539781.6 3370851.9 2987418.3 1710305.3 2023690.6 1532894.4 2405249.1 1776637.1 1552174.5 1595871.7 1025074.7 1145869.5 896054.5 0 1406853 2257187.1 1490833 1772255.7 1778236.2 2335785.6 2743957 1488136.8 2901323.9 2389061.6 2076866.4 1979660.3 3858305.7 2236416.1 1944958.3 2280590.7 2537413.9 2925700.2 2346578.3 2638699.9 1641469.5 1242436.4 2336866.3 1648718 2154850.5 1966466.7 2271179.5 2919126.1 2977831.8 1652352.5 2158437.8 2541254.8 2164048.7 2711088 1909690.2 2140124 3865413.3 3131763.6 3069894.7 1583482.1 2394156.5 2274842.9 3446982.1 2119634 962364.8 0 729753.5 1395846.9 1157237.2 1825955.9 1629344.1 1587534.1 2323974.5 2548412.2 2738608.5 2139217.1 2449599.2 2606854.2 3891795.5 2608819.7 1905883.9 2269124.2 3712203.5 2885575.6 2010015.3 3062847.5 2388129.6 2165932.1 2042860.6 1531215.3 2089165.4 3123621.4 1556172.6 3860817.9 2858783.3 2118036.3 3220869 2098406.1 2641094 3077709.7 2675164.7 2234361 2059052.5 2303197.3 2884793.5 2082112.8 1983878.4 3204207.7 2699599.9 2512486.3 2073551.3 2708082.5 1816944.7 523982.6 2290121.1 1723975.9 554795.6 2067921.1 1898057.6 3114643.1 2123675.9 3090417.2 3448783.1 2671241.3 3837808.6 2347368.5 2534567 1460447.1 2497971.6 3173861.4 1663984.2 2448196.8 2534946.3 2386021.7 2178604.1 2016813.6 2147513.1 2410174.5 2186932.2 498056.5 1884762.6 1628019.8 1612608 2568315.4 2357705.1 2766304 2662104.7 2399649.9 3523560.5 3010512.1 1768414.8 2225027.7 2898200.8 1526842.4 2405709.3 2445178.5 2421099.3 1691663.2 2973486.4 2713562.2 1455804.6 1717306.4 2181373.8 1254041.6 1214633.3 873761.6 1243972.8 1337347.6 3058415.9 1206240.8 2646460.3 2462452.4 2008857.4 1842347.9 2135498.2 2215570 3820765.8 2280143.3 2485445.5 2297168.6 1590680.1 1875138.6 2355109.6 2345107.1 2399137.4 2781872.3 1811910.5 2124111.8 1341629 801081.5 1141504.2 2892067.7 1559405.4 2800665.9 2467809.3 2476358.5 2441327.7 1778406.8 1869853.9 3616882 3147461.1 2622451.1 1955348.6 2223903.1 2916049.8 1920476.2 2711678.6 3164018.6 2063969.2 2370359.5 1762789.6 1584209.4 2758541.9 108.5175_90.7 C06055;C07280 O-Phospho-4-hydroxy-L-threonine;4-(Phosphonooxy)-threonine;4-(Phosphonooxy)-L-threonine;Rhodanine;2-Thioxo-4-thiazolidinone M+2H;M+2ACN+2H Multiple InChIKey=FKHAKIJOKDGEII-GBXIJSLDSA-N;NA 108.5175 90.7 4;4 108.5232_287 1892689 2026661 1574740.5 1855142.3 870739.9 2762835.1 1409507.4 1614475.6 2897954.1 2028040 1005126.5 1356235.2 1885833.6 1012414.4 2065624.8 642208.6 1236796.3 1136136.5 899947.7 2948721.2 1070155.9 1783733 817468.5 1690180 1434261.7 1649560.1 1551791 1007755.5 993415.1 1203803.4 931627.6 1298137.8 1358622.7 1252315.2 2667347.6 1292191.8 1025599.6 1621409.3 1289369.8 983843.3 977592 1560456.5 923119.1 1182832.9 1361117.3 1000212.1 755720.9 1702443.5 1608789.7 1587883.4 0 2028946.2 3513715 0 1627686.4 884313.2 1512357.2 1009413.7 1223000.7 1557572.2 1049545.5 1500267.3 2270885 690178.9 1699367.2 2211420.8 785818.5 2345881.7 933020.9 1229181.2 694955.2 1287080.3 1661498.1 1829239.2 2754853.7 979067.6 850544.8 1121975.9 1719630.1 1596680 1265482.6 1177217 948093.4 1258095.1 1415190.9 1441915.7 1399463.7 1743773.8 1190662.1 828302.1 1014341 1580389.6 1243147.5 1009213.2 1068803.2 963546.3 1625697.5 1507908.4 2000349.2 0 982827.5 699627.9 828714.9 793998 1366738.4 1549362.5 1584142.6 1681229.5 810033.2 1526880 2493740.2 1703131.2 1428713.2 1469687 1107474.7 1271765.1 1479669.7 720238.9 1094670.1 918240.7 1405492.4 1057441.8 1932155.7 1667658.6 1686254.5 1464446.2 1694498.1 1409135.7 1282662.9 1778195.7 1892140.8 809707.9 1408656.1 942994.4 1611110.1 1460152.1 939790.8 941495.5 1807079 927919.6 1536543.6 1802106.8 728229.9 879860.9 1876358.2 1340981.5 3639835.2 1248945.6 0 537266.4 719175.2 1613399.8 2075819.5 909103.6 997829.5 2039759 1550333 1379605 2486176.5 916379.5 1174662.3 1906410.7 1203193.7 1298636.2 976355.2 1586275.8 1008858.7 1884662 2448490.1 835256.5 2080664.3 1504733.2 1025912.5 1644927.1 518225.3 1286711.7 1297662.7 1656194.2 1458397.7 1391979.9 1729414.8 1497366.7 1558080.5 1183512.5 0 1386778.9 2772094.3 2070609.7 1058253.1 1359521.7 0 1365134.1 1774900.9 1520878.7 910972.5 842084 1327098.7 0 1100962.7 959986.4 0 0 0 921161.5 1248481.6 1298312 845883.5 1686593.4 1387084.8 1589833.1 0 0 2473958.9 1781967.8 1270620 1356607.8 2156347.3 1066142.1 1405135.8 1665560.8 2406070.1 1654384.3 0 0 0 1235948.9 0 1242443.3 877099.8 0 0 1105981.1 0 1315631.4 1764203.9 1681603.6 564771.9 1664823.4 1435067 0 0 0 0 884863.1 0 1628424.1 1161315 108.5232_287 - - - - - 108.5232 287 4 108.5364_19.1 412819.4 638062.8 166325.1 260803.1 262323.5 103878.5 298654 260439.2 206573.9 147278.2 61848.3 130780 73087.3 191673.9 128560.5 141907.7 94854.2 249719.8 154400.1 214939.7 117179 87897.5 167073.3 105458.7 96866.7 81175.4 180956.9 366510.6 249367.8 76690.8 48018.7 240314.8 243848.9 176208.9 345308.8 437883.3 156962.1 185824.6 177522.2 287641.2 134130.9 36243.3 13102.1 87685.6 258532.1 350206.4 87813.7 109342.4 96146 292210.8 124073.5 80142.7 230604.2 1384583.7 144523.6 161486.1 118717 184861.6 159255.2 136773.4 118582.1 164120.1 148912 131358.2 153953.7 113963.2 116083.9 60374.3 122392.4 137538.4 225342.4 152873.5 128403.3 578015.8 109309 98274.9 113708.8 114838.4 154922.8 161710.6 125890.5 43823.6 563631.2 117243.1 102073.3 152277.4 134758.9 132016.5 150037.6 206226.5 126356.6 99256.4 359159.3 145334.9 150189.3 170114.6 128922.7 167537.6 148770 178191.6 137647.1 262473.1 293846.1 231577.7 224008.9 117434.3 107994.7 150348.3 220594.8 6383.1 185586.7 250475.3 183305.9 235793.7 99680.4 237704.2 186078.7 147883 594557.8 223943.7 157914.7 108535.9 118721.7 261049.8 169182.2 198074.9 363338.4 168180.1 157942.6 127004.3 249947.6 124192.6 155659.3 99457 114299.2 54397.5 103340 464961.9 223715.6 95649.6 128301.3 386938.3 113289.1 272659.8 195390.4 89981.6 98952.4 236444.6 40784 138479.3 143455.7 161116.2 146770.6 143124.3 153397.2 166549.7 132833.5 147325.7 122393 127532.5 164791.8 141744 132056.9 130532.2 140352.5 111876.4 128681 139214.8 139957.6 175959.5 122524.9 117649.9 320228.7 481287.6 139917.7 133825.6 135340.3 143199.5 135487.6 292656.7 1276253.1 140108.3 163322.5 137871.4 231349 160686.4 130200.1 251579.4 117980.8 127880.8 153796.1 131734.7 188623.6 153405.5 119362.3 136235.2 1201293.9 206828.3 117595.3 100107.9 106539.2 312620 457009.2 83238.6 112307.4 111414.6 144915.3 139985.3 1371118.2 104116.2 171754.3 89295.8 191736.5 147936.9 187833.9 117413.1 117296.7 125368.9 117958.7 87094.9 148176.5 163343.1 131220.6 105115.2 109358.4 157125.1 317955 115549.6 144851.9 242297.2 187393.9 116749.5 156870.1 125463.7 336140.7 20748.9 230213.1 124088.6 94482.9 241185.9 374266.8 177356.7 153311.5 123184.4 114981.4 139096 153782.4 108.5364_19.1 C03840;C10368;C10736;C16478;C16479;C16480;C16481;C16482;C16550;C16555;C19125 Juglone;5-Hydroxy-14-naphthoquinone;Lawsone;Robustine;Furo(23-b)quinolin-8-ol 4-methoxy-;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;Dechloroethylcyclophosphamide;3-Dechloroethylifosfamide;2-Dechloroethylifosfamide;Naphthalic anhydride;18-Naphthalic anhydride M+ACN+2H;M+ACN+2H;M+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+H+NH4;M+H+NH4;M+H+NH4 Multiple InChIKey=KQPYUDDGWXQXHS-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;InChIKey=DZKGMGPLDJOVCX-UHFFFAOYSA-N;InChIKey=ROGLJLJCDSTWBN-UHFFFAOYSA-N;NA 108.5364 19.1 4;4;4;4;4;4;4;4;4;4;4 108.5364_289.8 2420963.1 3075117 2427964.5 3115013.9 2148847.7 2151517 2543345.2 1737939.8 2748795.7 2517202.1 2873997.6 2091626.8 2024130.1 2857498.4 2735012.4 2480971.9 2548683.4 2140663.9 1878689 2332538.9 2157440.7 2310212.4 2643529.1 1795353.4 2676787.1 1406139.3 2247124.3 2866831.3 2181094.3 1493216.7 1968338.5 1733397.6 1834892.6 2494275.4 2694516.9 1511292.3 2219093.9 1910795.6 2600704.4 2000126.4 2283322.4 1849383 1773619.9 1534474.5 2008396.8 2367410.3 1770347 2094517.9 2424300.5 1564496.1 2383853.4 2148109.4 2134116.5 3132044.8 2436056.6 2125433 1747964.4 2222607.6 2606202.4 2424358.9 2310232.8 1869520.1 2649972 2738945.4 2102420 2203067.3 2244799.5 2982948.7 1463302.6 2607964.6 2137376.3 2596664 1292131 2138597 2115564.6 2841728 1967990.5 2376975.8 1857598.4 1754761.3 1876968.8 2323469.1 3102560.2 2074317.8 2715061.6 1498893.8 1971405.4 2018566.4 2223094.9 1558462.3 2415999.3 2070801 2406923 2246259.6 2440139 1750928.9 2757311.5 1469643.5 2711077.8 1924426.4 2570543.7 2651518.6 2678350.2 1466828.8 2214363.6 2343626.6 2222545.3 2167900.9 1390335.1 2092513.4 2204048.9 3185780 2153660.2 2227081.5 2330646.1 2591623.9 2584127.5 2323704.1 2775392.4 2071126 3139751.3 1996893.5 2096139.6 1555447.7 2298707.2 2235038.6 1829636.1 2980422.2 2437889.5 2188678.1 2707204.5 2374973.1 1832278.6 2266219.2 2823703.2 2430569.5 2024608.1 1438294.1 2677805.9 2054991 2114844.8 2162616 2823114.6 1796632.3 2529711.9 2028368.4 2404325.3 2051058.1 1193558.7 2247663.9 1732086.9 2711362.4 2465275.4 2636276.5 2426292.4 1844711.4 2313693.1 2383799.3 2063263.4 2005085.5 2658086.1 2316243.8 2677055.9 1996724.6 2342288.2 2380976.9 2120743.4 2028798.8 2191385.1 2515157.9 2999133 1508957.8 1795838.1 3172949.7 2262593 1294199.3 2415762.1 2429291.3 2283917.7 1638603 1493441.5 1940522.4 1965003.7 2548205.3 2144556.9 1997026.9 1482578.4 2358721 1955979.4 1450957.8 2338418.5 2211326.8 1701384.9 2608452.3 1611558.4 2464635.7 1832063.5 1496791.9 2566361.1 2948731.5 1835802.5 2575686.1 2426624.3 2040816.7 1886555.4 1601570 2369854.8 2313616.8 1792287.6 2489725 2512790.5 1820404.8 2309596.5 1801762.8 2076138.4 1820690 2103580.4 2701238.2 2639666 2052140.7 1305092.5 2324533.7 2379804.5 1846703.1 1498801.8 2252457.7 2484822.7 1374706.5 1887336.2 2356240.2 2526392.8 2125113.8 2543574.8 2534431.9 1721323.5 2549885 2713704.7 2345033.3 1641934.7 1416829.6 1561088.7 2875934.9 2252731.4 2569726.5 1882363.4 2350102.6 2277626.2 108.5364_289.8 C03840;C10368;C10736;C16478;C16479;C16480;C16481;C16482;C16550;C16555;C19125 Juglone;5-Hydroxy-14-naphthoquinone;Lawsone;Robustine;Furo(23-b)quinolin-8-ol 4-methoxy-;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;Dechloroethylcyclophosphamide;3-Dechloroethylifosfamide;2-Dechloroethylifosfamide;Naphthalic anhydride;18-Naphthalic anhydride M+ACN+2H;M+ACN+2H;M+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+H+NH4;M+H+NH4;M+H+NH4 Multiple InChIKey=KQPYUDDGWXQXHS-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;InChIKey=DZKGMGPLDJOVCX-UHFFFAOYSA-N;InChIKey=ROGLJLJCDSTWBN-UHFFFAOYSA-N;NA 108.5364 289.8 4;4;4;4;4;4;4;4;4;4;4 108.5763_94.8 28689497.8 12304287.5 12542039.6 10738487.2 8435504.4 9627926.7 9163398.8 9944918.8 8933724.5 8343467.2 8847874.4 7589151.3 6419825.3 8839564 8013826 7580354.2 10601978 5971127.8 10217103.6 9640966 8436495 9787778.8 8794606.9 10254548.9 8238458.6 10539073.6 11386105.8 3950260.4 12381747 10477357.2 10887932.9 8530783.5 9454885.1 7932921.9 10406134.9 8989424.8 10523657.6 8050981.2 10568449.6 6954873.8 7548043.6 8009899.9 7031413.5 9852760.9 8007574.6 12015517.3 10306827.1 10760632.4 9721123.3 8596351.4 10068760.4 14169133 19675619.7 20223897.3 7401454.9 7585753.1 10603605.9 11966747.3 6783451.6 8858489.8 8600132.6 15101393.1 9373032.4 8110853.2 10506088.3 13322925.5 14125687.7 10762370.6 8358519.3 11966618.2 10177615.7 8234665 8643652.4 12836824.8 13305873.2 11712043.8 7508326.6 8804641.8 8186951.7 9845970 7831232.5 12070699.9 10035224 7464587.5 8749721.5 12165682.2 7575972.9 8181363.8 8777758.8 6373667.4 7071480.8 5966563.3 2002589.6 10163269.4 8548905.1 10971832.8 7535318.4 9546460.5 8822964.2 8117157 10008100.5 8563859.3 8648864.8 10614834.1 11222783.7 8364844.3 11016076.3 6717986.6 7714112.9 13106382.9 12086773.5 11352321.9 12312528 10414985 11395251.2 7607805 10424375.5 9898978.4 6176595.6 9416780.5 5523978.7 16827926 10438972 11255339.8 9365564.7 3343583.3 9016864.5 8678104.3 6179817 11264647.7 8887553.9 7352315.9 9200352.2 8291031 6524425.5 8613115.7 8074609.3 0 11057294.5 7786737.3 10244739.2 6870420.4 6415840.7 8204981.9 7524553.3 8232311.1 14358875.8 17548143.7 19498708.8 9406791.1 17291964.5 2580808.3 5780661.4 5047865.7 7250919.3 4450153.3 8278749.8 9701992.8 6769820.7 10006552.7 7557126.6 7464161.6 5915499.1 8936349.8 7183153.6 7565766.1 8604623.6 8184014.7 11145297.1 12091038.6 9853845.8 13833516.1 7504066.6 17151404 4551223.5 10990608.2 12087282 9877129.7 13076243.7 12827607.8 14460540.1 5426680.6 7529793.4 10543345.2 12762032.5 9952801.4 9760512.2 11622714.9 10522256.5 6879824.3 8095813.2 12855947.4 8673712.1 13769429.8 9943713.2 10549449.4 12124224.2 11635077.5 9900214.4 9532740.2 6212461.8 11778056.1 12040296 10162895.5 13019191.5 12089210.4 11347932 11914280.9 14046134.2 6416536.7 11580757.2 10743290.6 10743687.5 13804713.9 13700985.2 14481580 11070310.3 7539600.6 8619259.1 9380885.9 12857177.6 10053241.8 11235954.8 13646686.8 9153114.1 14310211.5 14758044.9 12510951.7 8562051.4 8690938.4 6082058.7 1475727.5 7675722.8 8937795.2 0 8579871.4 5935510.3 12185802.2 5478452.8 7511040.5 6846431.3 8849066.9 7774465.3 6381765.9 5955458.3 5538596.1 9524968.6 108.5763_94.8 - - - - - 108.5763 94.8 4 108.9487_58 0 1878165 3367055.4 3167813.2 0 4007326.4 2603436.2 0 3469842.3 5609453.9 0 3023007.2 1867696 2336851.4 0 5695571.5 4168018.3 0 770856.2 4899786.7 1606349.2 1576360.1 853787.5 0 0 898787.8 1769878.5 1973199.2 6244113.4 517797.2 220779.1 2086707.4 4370956.8 6865463.4 0 6267742.2 1501953.9 4277864.2 0 4299055.7 0 711681.2 4998985 0 1848871.5 244709.4 2148789.1 0 1121987.8 1054451.6 1230610.6 1610774.3 914302.1 979494.7 2318936.9 3763362 132858.8 1386024.4 0 0 0 0 0 0 0 0 0 0 0 2218556.2 0 2625838 0 0 2136258.6 875064.5 0 0 0 0 612365.6 5963279.1 3491971.8 5281753.9 0 5428399.9 2299055 0 0 3482142.5 0 793711.6 2328091.4 0 6048025.8 4111085.5 4367092.4 1097123 1506702 1552930.6 1387009 834927.6 739679.7 3403325.4 2979499.5 3714352.5 4110090.2 3398070.3 4524955.2 0 1448934.5 879232.8 1863445 3615077.4 0 4204815.7 2764295.5 3279871.8 2378219.1 1444187 7877916.1 5970370.4 1519936.1 719468.6 7343306.8 1081545.4 6895920.1 2308128.7 0 0 2979486.4 1513837.4 0 1109045.7 2363738.7 2555898.9 3935989.1 0 1097513 0 0 0 2115097.6 2870285.8 3737752.4 7460646.4 3201580.7 2819829.3 2361191.2 1982352.6 4918326 1299411.4 828757.4 2047148.2 7956853.2 5870443.1 2754218.8 933621.6 2410947.5 735850.2 0 1106974 6843888.8 3859274.8 4306002.7 2004239.9 1714947.2 1753153.2 0 1273828.9 895357.4 2100110.5 3036200.4 2581913.7 1534650.7 0 5966678.2 476771.4 4220225.3 5492693 1218119.1 3105559.5 0 2970378.7 1191227.4 5880642.1 0 2418795.9 721880.2 721242.9 3494685.3 3453871.4 2591228.7 6470029.3 2076078.1 693370.1 3171360.8 4220556 1671499.4 2275089.3 955119.6 1233676.3 2854571.3 3869996.9 5201740.3 0 0 5844916.9 1512744.9 4658299.9 4478787 5059615.8 3445623.2 3340201.8 7221746.7 0 533700.9 4509089.1 1578694.4 3964202.6 2597852.6 2314455.8 1056407.3 1023014.4 1047355.4 4820605.6 3966055.3 2566557.8 5556392.2 1064777.3 1527401.3 1422863.3 1326112 567587.7 0 1298532 2590242.3 0 3555075.3 4276812.8 1922486.8 1472950.5 0 995744.1 1293426.7 1805360.5 3229991.8 108.9487_58 - - - - - 108.9487 58 4 109.0224_233.2 57282995.9 13580472.7 23310163.2 10094105.6 27175112.7 55038449.5 14820669.2 26627368.8 64638564.8 99543445.6 22037933.9 4754425.1 0 5294292.3 29728744.2 34502513.8 17433006.7 14169212.6 39762326 199355191 49312568.3 123682140.7 3389154 75995726.9 61205005.2 11124783.8 9590868.7 22870349.3 83202548.7 0 4130911.1 4330158.1 2058015.9 2326735.8 46450488.5 3314206.8 10654945.5 8012331 5414424.1 13920144.5 0 23451903.1 13897894.1 1996037.6 13525296.3 6387900.6 7254478.9 2620653.6 5217034.2 12452737.3 7455552.3 5849657 43213888.4 31339507.8 21830980.5 6694151.1 7573600.9 28663590 6069342.5 13126223.4 12390154.4 8893885.3 13603774.7 15172043.4 100005613.5 124251192 0 45694710.5 20853103.1 5610588.6 44916404.7 2690361.3 37601373.6 100438699.3 76061990.5 11817874 3614529.4 3098136.7 6642291.5 16382507.1 3180059 26099898.7 44497561 3061449.7 3568012 56450398.7 6402721.9 24482931.9 2105597.9 2354391.4 176646538.9 23129859.8 26622390.9 1289515.6 2129404.6 21242269.4 109658287.9 7464064.6 432309.4 7433548.9 3794460.6 46774646.4 55045812.5 72228464.8 31665829.6 4007276.4 13199927.2 2630823.5 33232271.1 58578091.2 57774272.9 4164716.7 54749659.1 50995753.8 31821490.7 1882811 5695883.9 1105236.3 20885929.5 6700800.5 680298.3 5722864.4 129738787.5 7129692.1 1416256 109189555.1 2227071.6 1358590 2987952 50663103.7 2807917.2 2204060.6 0 32062164 1170751.1 1302649.5 5003906.5 11958360.1 110105991.8 2737282 48011818.3 4005054.3 18365124.9 1549083.4 1284490.6 0 132417558.6 23738196.3 1837086.3 16580631 110935661.5 3377526.9 81211760.8 1904096.4 146926288 0 58962478.7 5610018.9 68805374.1 15386729.6 1759527.4 5420621.6 32081971.4 1482769.6 191070.9 16547907.2 34312183.6 459853.8 28891228.5 1428199.8 1665808.2 102663722.1 15224981.4 106588799.9 2402928.5 312726.2 1060966.2 66191574.9 59139.8 12871913.9 4175555.5 2213175.6 2013646.9 10256292.2 430396.6 1659980.2 82388293.2 66991701.4 18660548 18453571.8 283448.2 670013.4 5593647.3 40229982.6 3842817.9 50526455.3 25183400 29680857.7 37562754.7 91799614.3 8736349.2 9836375.7 11084246.3 90177518.8 10853229.5 14232140.9 27464006.3 69260530.4 18336583 13772795.5 15367761.7 12514180.4 219482113.9 12913328.8 10437532.2 44953110.5 13408581.7 11786386.2 18378016.6 19692236.2 16426184.9 51651053.7 27472526 11963683.1 11172740.6 14344772.3 11043803.2 10284693.2 10933262.6 10051223.4 18836208.7 11079665.4 11687258.1 71680914.2 27960887.1 10045787.2 9702132.6 11055093.8 11256968.8 11786649.7 10970313 38698904 10533637.9 10250824.5 10339417.4 9970991.3 10226764.9 109.0224_233.2 C07833;C19468 Ethchlorvynol;Nithiazide M+H-2H2O;M+2H Multiple InChIKey=ZEHYJZXQEQOSON-AATRIKPKSA-N;NA 109.0224 233.2 4;4 109.0224_289.2 110751892.4 145048375.2 13728770 4677121 26521254.9 73843355.3 0 13123945.3 53357358.3 29371372.9 92472157.7 21946613.6 20534399.7 19007518.1 35543578.7 7997311.9 8854241.5 0 43008165.7 0 31017579.2 0 16610430.2 14589259.1 37692237.9 0 7420186.8 36351089.1 11615116.3 12806014.5 13045795.9 10758901.9 10228961.5 9288941.1 13177058 14033318.5 7603665.8 4858364.4 53482979 10190622.2 12292004.1 25406588.8 0 18560840.1 11506827.8 67740.2 7016579.1 7456304.3 3334087.6 6253349.9 3361224 2887925.3 43873892.5 14540520 25229119.6 12385105.1 10706548.1 30633924 6776726.5 95039685.9 17248058.2 7096284.1 68045712.4 13806234.2 6539018.2 26250183.6 6047871.6 155525948.7 30333756 4311015.7 17797735.4 5153675.9 9775037 101593628.2 25865599.4 42033695.3 2898908 7078741.6 10341621.3 19270488.4 47798411.9 28870046.9 5256828.8 4689169 4235544.3 61526655.8 10141802.3 24023079.5 5789191 4478844.1 6010697.2 26170766.9 19873093.4 2968355.4 4638394 23257429 26950552.1 0 1203243.1 7218548.5 2287349.9 17446767 3830944.5 69374721 17228160.7 4548833.2 35990377.4 3791898 31976980.4 6434743.6 74534685.8 19124628.8 94437675.9 5077993.8 31722193.3 5526248.9 23478913.6 9719972.9 14719613.3 7884641.2 9525047.6 15521445.4 6186612.9 4299886.1 3317075.8 3663888.2 38730918.8 2680424.3 8460199.2 14301971.7 6454036.4 4068619.6 5646231.9 16001893.2 5390104.8 7734008.9 5668922.2 29645317.2 109280812.1 6283465 36999590.4 4163608.8 11546233.5 8415529.6 7513609.6 75545373.9 116897303.7 31375795 3208578.8 13311134.7 103404557.3 2115597.2 79633304.5 4158438.3 68952239.5 4063649.7 13266965.4 5445343 132802894.7 10699161.6 6562244.2 6911234.6 29810899.5 3668417.7 6218612.3 19061553.4 32997157.5 5529369.5 6269386.1 4032095.2 5531873.8 6431425.7 32390457.9 85060481.9 3263560.8 4331578.7 3563719.2 55399136.9 3759145.1 3258467.6 2279224.3 4914213.5 3734443.4 12675564.9 5090918 5996704.5 34727451.9 53547717.1 26848921.5 44553921.8 6891313.9 5242167.4 4771201.6 36868607.5 4521558.6 48351834.3 7738895.4 52240471.7 7959590.8 84056417.2 8468208.3 9267466.5 10625601.4 25870714.7 10882764.6 10873973.3 26133003.5 76111819.8 12982874.8 11399772.7 11834754.3 11512655.1 163651042.9 13947401.4 13561487.4 13380484.6 14184149.9 14612298 12769415.9 14750840.3 11033029.9 13877384.1 17346201.9 10303760.9 8255067.5 8867077.9 10234102.9 9541203.1 8432465 11416032.3 32516077.3 9450423.2 11743180.5 74856666.7 30360701.2 12355075.8 9020061.6 11712103.4 12008530.5 13563241.6 13186108.6 43339842.7 10433501.7 10038930.1 8387672.1 10711361.5 9118271 109.0224_289.2 C07833;C19468 Ethchlorvynol;Nithiazide M+H-2H2O;M+2H Multiple InChIKey=ZEHYJZXQEQOSON-AATRIKPKSA-N;NA 109.0224 289.2 4;4 109.034_286.8 1857905.2 1640795.9 1468466.4 1519289.7 1329245 1675780.4 1116172.9 1559381.8 1274621.4 1641399.2 2028838.5 1990018.9 1753884.1 1803265.5 1184685.3 1389338.9 1881307.5 1581334.5 1544066.8 1349534.3 1744937.8 2105037.3 1624795.3 2329655.9 915919.4 2264056.9 1935983.6 1683860.8 1707189.1 1362107.2 2406124.5 1645623.8 1934110.5 2638739.9 1835687.3 2259582 2206560.9 2223687.6 2252135.9 1825595 1397105.4 1623696.8 2101573.5 1676997.3 2166714.1 2204222.5 2235472.9 1301698.3 2303845.8 1170197.5 1353941.7 1560189.3 2714868.9 1198390.5 1643676.5 1528359.3 1438623.1 1976077.5 1445266.3 1407246.1 2465458.7 1431497.4 2003639.2 2422840.6 2207897 1921901.4 2145815.3 1148610 1962725.1 2034494.3 1746414.7 2067687.9 1654930.7 1732490.4 1140120.7 2413452.3 1013471.2 1844676.9 1740422.7 1513300.3 1166957 1531285.3 1333613 1721677.9 2103902.6 1814852.6 1574492 1466287.6 2188812.4 1581141.3 1924289.1 2164674.5 1555237.2 1371230.3 1590492.2 1506247.8 1632003.3 2166245.4 1501487.2 2385940.3 2290235 1866482.2 1386221.7 2496175.7 2002718.9 2589893.6 1822090.2 705338.2 1491353.1 1951144.1 1783668.3 1901199.5 2245645.1 2115527.6 2046170.4 1957607.5 1878323.7 1777999.7 2183354.4 1817955.5 1993937.2 1849415.8 1266777.1 1460987.7 1913266.5 1509662.1 2233961.1 1565207.7 2191143.5 1077839.6 2064162.8 1910795.2 2292099 1809369.8 2016237.4 1642430.7 2322467.4 2090541.2 1467477.9 1625528.7 2049458.3 1138647.8 2212240 1636937.7 1745610.6 1282969 2197995.5 1592506.2 2012512.1 1685324.4 1664773.7 1944777.9 1195571.5 1728531.7 2357923.5 1294370.6 1423437.4 1154511.4 1172137.4 1921134.6 1487056.5 1231015 2158624.9 1240207.4 1845713.6 2426428.8 1965395 2623584.5 1768249.5 1374310.8 2191588.6 1785077.2 2595794.6 1764463.3 1324087.3 2181326.1 1055565.2 1841510.4 2064229.2 2341652.3 1981213.2 2236478.1 2218784.5 1754439.9 2020073.8 1548462.4 1673211.1 2033480.4 1834624.6 2052635.1 1901074.6 1384380.1 1825946.7 2027379.2 1198257.4 2268803.7 2191675.4 1735116.9 1742095.3 1501269.2 1699552.2 1493753.8 1672090.2 2297022.1 1683317.6 1911043.3 1315527.4 2275336.7 2037068.8 750388.2 1792079.4 1691670.4 2299316.8 1510241.3 1713838.2 2048967.8 1598428.2 1113181.5 1258119.4 2231550.3 1952901 2251289.1 2040712 1606044.4 1674102.4 1972253.4 2412269.2 2225657 1520580.1 1364081.6 2076916.4 1413850.9 2543480.5 1125114.8 1784424.5 1708123.7 1856023.1 1901564.4 2419330.7 1849781.9 2380501.1 1654366.9 1752058 2045168.9 2195486.7 1150434.6 1902267.7 109.034_286.8 - - - - - 109.034 286.8 4 109.0641_34.1 10951940.3 4246009.6 5470611.5 5754849.7 13148846.1 7487519.1 7196806.9 7383718.4 6641205.6 7294050.5 9431638.2 7198188.1 9731632.2 7668409.4 6979076.3 7655124.9 7036135.6 7152433.8 6338974.6 6726502.5 7553565.9 6852770.4 7015477.8 7223166.4 7028126.7 4527825.9 4591789.5 6533168.8 7246535.3 7394000.6 7479247.7 7172771.1 6408086.8 7359993 5838019 7610715.6 6958052.7 7668230.8 6986198.3 8855050.6 10541115.8 6789253.6 7726963.5 12624436.5 13025853.3 10116364.7 13661968.5 14646509.1 4969149.9 5105795.2 7862543.3 3373501.5 3061209.2 3521924.5 9151095.3 8651348 9571758.3 9677818.2 9367337.4 8848063.6 7189819.3 7455938.8 7466888.9 10140246.6 7600542.2 7754579.7 7541337.1 8831091 9750613.6 8151145.3 8332945.5 8081094.2 9078276.7 9002649.5 3503784.9 4092430.4 10578958.1 9699258.5 9640723.8 8635788.1 9899102.7 9260234.2 7709239.2 9184307.6 9808356.3 7090642.7 9277350.8 9714277.6 8303936.7 7882046 7431512.9 9800021.8 6748911.6 7605122.9 9252881.1 8659452 9280769.5 3983962.3 3428099.6 2882156.3 3547060.4 4178148.9 3913276.1 4907148 8594508.7 8857393.4 8529024.3 8685815.7 8754284.6 7872718.6 8522826.3 9521966.9 8152519.7 8759256.9 8560123 9856608.4 8385881.9 8782289.8 7304222.3 7926181.8 8855466.2 7833144 7569990.5 4579053.6 8010305.9 9136780.6 4658191.5 8919401.7 8280024.5 9231748.9 7596875 7821553.3 8274975.2 7875436.4 9825093.1 7216832.7 7749802.5 7009154.2 6818429.6 17703775.2 10941496.1 8858786.4 11029363 11819635.1 7676576.7 7642611.5 5258423.6 5256689.8 5053859.7 4744910.1 5575241.3 4286274.8 6331612.4 5980343 6262984.3 3199314 13104973.7 8754625.4 10300942 8192499.3 7705354.5 8898784.9 9129348.8 8809474.2 6569509.7 7162043.8 8661570.4 8970225.5 4953303.5 12759068.9 9537234.6 8675569.7 7284600.8 4700392.4 3715581.8 9475585 10444673 7264397.8 7346715.8 8758395 8884127.3 9368154.8 8026625.9 10574123.3 9853003.2 9999187.2 8467873.2 8609680.2 9029613.6 9223022.3 8785983.3 10086197.7 11083951.8 8241768.8 7003451.6 6863943.8 4558094.1 4627947.1 3686046 4486089.5 5344663.6 4664066.4 9268855.8 6786213.9 8191644.6 11295220.1 8207521.4 8823519.6 8161141.1 10231292.5 8432261 8641602.7 5826984.6 9355085 8795675.6 8474246.5 8903635.7 9101428.6 9079903.5 8822932.5 8680889.4 7624782 4460015.9 5159940.5 10039915.2 9599763.6 8183179.6 9451845.2 10644020.3 10445177.9 9349043 6230585.9 8651192.8 9684297.2 0 8594161.6 8650295.9 6849863.6 7470058.5 8729732.1 8315893.6 7097971.8 9306873.5 3895503.1 4445440.9 4093433.8 9733163.8 109.0641_34.1 C00556;C01403;C01467;C01468;C01542;C03485 Benzyl alcohol;alpha-Hydroxytoluene;Benzenemethanol;Phenylmethanol;Phenylcarbinol;Hydroxymethylbenzene;Anisole;Methoxybenzene;Methyl phenyl ether;Phenol methyl ether;3-Cresol;m-Cresol;3-Hydroxytoluene;4-Cresol;p-Cresol;4-Hydroxytoluene;4-Methylphenol;o-Cresol;2-Hydroxytoluene;o-Methylphenol;Aromatic primary alcohol;Aromatic alcohol M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=WVDDGKGOMKODPV-UHFFFAOYSA-N;InChIKey=RDOXTESZEPMUJZ-UHFFFAOYSA-N;InChIKey=RLSSMJSEOOYNOY-UHFFFAOYSA-N;InChIKey=IWDCLRJOBJJRNH-UHFFFAOYSA-N;InChIKey=QWVGKYWNOKOFNN-UHFFFAOYSA-N;NA 109.0641 34.1 3;3;3;3;3;3 109.0648_225.3 1068608.5 933308.6 1510009.9 987747.6 673611.5 1156902.7 1150319.5 1302488.9 1388759.2 1008276.9 963803.3 1013142.9 1156671.4 893950.6 676915.4 694825.6 934346.7 1132982.3 1048307.1 537967.5 714481.9 650673.3 744254.1 1094131.7 1065573 1465107.9 1576092.8 1190577 1589231.9 1403906 484393.7 941088.3 906790.4 688429.2 1204335.3 1048813.7 1164281.2 832949.8 1481714.5 352593.4 442268.7 1079036.4 406649.2 764378.9 873894.5 566591.3 673881.1 1747779.3 927275.2 1550897.2 853196 1044166.3 1375234 1514760.1 903660.1 882188.8 964883.9 1277464 811377 913651.6 1119124.1 638956 542813.3 1117678.1 1453043.3 889257.7 618123.1 642536.8 861997.4 981421.9 849156.7 892017.4 1142096.8 508536.9 1568188.6 906853.6 646855 496855.5 1449968.3 851089.3 1295880.7 1534475.1 963825.9 483265.7 616231.6 1270771 955035.7 1578200.5 682843.2 571906.5 1186666.3 1345357.3 705930.1 742530.4 660314.3 1220561.9 1162175.4 949828.8 1882204.9 1358255.7 1783084.6 1785435.5 1588902.2 1505368.1 1131983.2 1292846.9 1225634.4 1361033.7 895132.8 1690293.7 595236.3 695024.7 678097 1054656.3 946307.9 603929.5 967362.4 822529.7 1037478.3 813613.4 611669.9 1146832.5 416530.5 1053062.8 1009696.4 907484.9 1242560.1 681571.6 889723 656422.4 1149315.9 733389.3 1106669.4 980888.8 1097079.8 1067952 720849.8 1012045.9 788599 981224.4 620029.5 782551.6 822495.9 1047687.5 511452.3 1131526.8 1008884.9 1047178.5 1603276.6 855509.8 1332927.7 602789.1 494394 721069.5 907294.7 568305.2 1284435.2 1091544.1 630223.2 802561.9 796331.5 1363492.6 852945.5 1119192.1 913957.6 941192.5 1215863.5 1094970.9 844326.3 1186009.8 1213402.1 1001679.7 1515182.9 1708801.3 1128092.2 823967.7 986771 1653770.2 951529 393260.7 1461718.4 685052.1 1209572.2 749702.2 828517.2 229542.5 1375175.8 1101648.4 808518.3 497158 553178.2 1214550.4 1530642 1074243.3 1036054.6 1316006.8 1389892 863028.2 1000552.9 616487 1513163.1 1092129.5 663750.9 768103.1 940742.3 1368176.1 689495.1 1438860.9 1118405.7 1059908.4 969504.7 852525.9 701252.4 797057.9 588186.9 1088392.2 701266.3 657142.4 1578027.1 586593.2 1475179.9 939154.8 1868416.9 1373845.3 1092284.4 1289401.3 0 692608.3 1312978.9 937560.6 1154652.6 602024.6 878746 794685.6 1136932.4 748558 771577.8 947171.9 1788086.4 1415475.4 1044164 984474.6 284399.4 966824.2 781108 1136949 0 109.0648_225.3 C00556;C01403;C01467;C01468;C01542;C03485 Benzyl alcohol;alpha-Hydroxytoluene;Benzenemethanol;Phenylmethanol;Phenylcarbinol;Hydroxymethylbenzene;Anisole;Methoxybenzene;Methyl phenyl ether;Phenol methyl ether;3-Cresol;m-Cresol;3-Hydroxytoluene;4-Cresol;p-Cresol;4-Hydroxytoluene;4-Methylphenol;o-Cresol;2-Hydroxytoluene;o-Methylphenol;Aromatic primary alcohol;Aromatic alcohol M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=WVDDGKGOMKODPV-UHFFFAOYSA-N;InChIKey=RDOXTESZEPMUJZ-UHFFFAOYSA-N;InChIKey=RLSSMJSEOOYNOY-UHFFFAOYSA-N;InChIKey=IWDCLRJOBJJRNH-UHFFFAOYSA-N;InChIKey=QWVGKYWNOKOFNN-UHFFFAOYSA-N;NA 109.0648 225.3 3;3;3;3;3;3 109.076_205 848198 1378196.1 674094.8 1406820.7 1180152.2 1326850.7 866922.1 572334.8 590883.9 1127806.3 1492430.9 1457553.2 870198.4 1625882.1 691268 1052210.1 795581.7 896763.6 1012764 1073749.1 1389498.9 885862 980713.8 1270622.1 965892.5 932872.2 1310474.6 1304625.1 1783732.8 928450.1 1874904.3 893313 1265607.3 939401.8 3025799.3 763367.7 955139.2 1445584.5 1605604.4 1091252.9 838582.5 798141.7 739530.3 560307.2 723615.5 950078 667293.9 1106949.8 812381.9 788641.7 569470.3 483483 381181.8 565036.8 1356801.6 1939016.3 1107151.2 861055.1 375535.4 875903 1520471.3 1270002.2 1081131.9 1131976.8 1898973.8 936403.5 1020168.7 1372558.2 1253464.8 605021.1 1440886.1 1208052.2 1143495.4 907864.3 989674.8 488153.8 1466022.5 1152076.5 997504.3 623204.6 1222360.8 1111801.9 1204612.7 1423866.7 663964.7 1329148.3 882070.7 1454471.7 721458.9 1377966.4 1057742.4 740548 535121.1 513970.2 888262.7 546912 528865.1 955888.7 1251151.8 121460.1 347552.5 1682890 1204981.9 750849.1 591826 679608.6 905755.7 796284.5 781973.2 1141832.7 409450.9 1170673.8 1072986.5 867214.5 946412.7 1414063.5 1012753.2 1001558.9 1352661.7 1098631.7 892627.7 509495.6 725229.3 1538160.7 1259335.6 1039289.7 1161315.6 628013.7 1280186.2 1178652.8 727079.3 683943.5 869822.7 1358746.8 611947.1 1303982.8 783599.1 1261518.8 814178.9 799224.5 2020635.7 1242868 701691.4 1200346.2 646732.9 1268981.2 1862423.5 5378.1 506987.6 705845.2 655820.8 1142781.1 1017336.4 776031.3 698953.5 636821.9 1015987 1306191.8 978958.3 766470.1 855877.5 925215.6 710486.6 294753.5 1044722.1 2314551.7 981069.2 759784.9 748159.7 718867.5 868643.7 1061959.5 1277219.2 699228.7 643857.7 1423106.3 972616.5 1051561 1115701.1 466115.4 1182308.1 2054780.4 1587818.3 1033077.5 1558275.3 1254553.5 1660826.4 1802709.2 597016.6 643799.8 758014.6 1328808.6 1057754.8 872732.5 987392.8 1219828.7 250271.3 857971.7 1479888.2 1330030.5 937876.1 1587978.5 1169534 1985811.6 546232.8 928464.2 1304593.4 1227062.7 858159.2 687755.4 1151413.6 632096.7 1159942.9 2322602.1 310030.4 636434.6 800150.3 552326.5 816013.3 959038.8 1091394.5 1660973.7 971059 213594 1386363 691736.3 1220449.4 940371.4 1101921 1058390.4 789357.7 714624.7 671448.4 642655.4 1480795.6 755530.1 665267.9 1274852 964974.3 1261295.2 643615.9 735304.1 1180737 1297423.2 1218808.9 1091847.5 683947.9 109.076_205 - - - - - 109.076 205 4 109.076_81.8 1804891 1140851 1540455.5 1234713.6 2713026.5 3777408.3 945490.6 472782.4 882585.2 1884847.6 3509668.5 2717958 1870992.3 4048201.9 3082641.7 567047.4 881784.6 3757266 2630326 798304.9 1040098.1 4914569.3 1869391.1 1029647 2066125 1894653.2 2244133 2711748.1 5210745.6 4491236.1 1357006.5 2165169.1 3356143.9 1939021.5 5396952 3315411.6 1401210.1 1214723.1 3934272.5 2188021.7 155537.1 3090929.4 2918435 662536.7 2725174.7 4171689.6 890275.3 3562594.5 1253123.2 1881514.5 736772.6 3502888.7 2219686.1 2887596.5 4159627.4 3584010.2 1810550.2 2155756.8 4240386.1 1110064.4 1685976.1 6818013.8 4043875 2181354.6 1048963.1 4660561.1 1350630.7 2268837.8 4675735.7 4034791.9 4272716.9 844884.4 3519201.3 848777.1 2905362.7 1733434.2 794656.8 3990378.9 1134520.4 996424.3 2421145.7 1803575 1956843.9 1419375.8 3233647.1 1175781.7 1854780.9 1267715.3 1186599.1 1215662.6 1291997.5 2371018 1305918.8 577436.4 1010234.9 843226.9 1007662.8 1858229.3 1821903.8 1558569.7 2506899 2072365.9 952403 2541955.8 3427959.1 1131963.1 2544597.3 4589147.2 885209.8 6112424.3 1027237.5 3129303.2 1430632.6 495864.4 1283294.2 1608012.3 2815522.8 1541933.6 4549796.4 1797843.7 1728511.2 1726989.7 2664154.2 1746922.1 1666970.4 1181447.3 3398917 1756193.7 630905 4274905.6 2038266 1155509.1 1268961 2867777.5 1669714.6 786354.5 2551172.3 1493514.5 1628293.8 1461185 2705349.1 1947488.6 1319900.7 2120434.6 4430442.9 1624679.3 4844671.8 4684292.6 4178107.4 2805586.4 2065995.4 1088970.3 2512575.2 814589.5 3009832.2 1942751.3 690627.2 1577670.8 952369 1435641.1 2599429.7 1334498 902910.8 927265.2 2384369.6 6771146.8 3344592 2565639.1 1645961.9 1208467.5 764507.4 2887971.2 2540348.3 2090138.7 1382703.3 1040195.5 1872219 1439692.1 5578686.2 4733279.6 2180206.5 5243099.2 1690287.5 1410048.7 906016.1 2266118 2236412.7 2210690.6 6142041.1 3275425.4 2129345.7 1064564.5 1968725.1 1594358.2 1801660.4 2863067.3 2893007.4 2143320.6 2041572.2 1658472 1607656.8 2260365.8 1661561.6 3403290.4 3058318.7 678620.9 1077695.9 3830485.8 2647765.6 1671738.1 3123370 2968217.6 7468201.2 2174913.6 5068746 1014926.2 2172101.3 2939991.5 2888577.5 2700695.4 1130713 2129346.8 1520252.2 2652295.5 3885098.4 1192641 4611586.2 4179525.3 2992390.1 3630742.3 2507401.3 1427196.2 3303217.9 2011868.2 2542107.7 1068685.6 4293179.9 1419218.1 1078492.4 2525264.4 965534.2 310276.6 418026.6 1532078.5 1514694.8 1802632.2 1283453.4 109.076_81.8 C02304;C02454;C14402;C17926;C19499 Phenylhydrazine;Hydrazinobenzene;Phenyldiazane;Phenylenediamine;m-Phenylenediamine;Diaminobenzene;m-Diaminobenzene;Benzenediamine;13-Benzenediamine;meta-Phenylenediamine;12-Diaminobenzene;o-Phenylenediamine;2-Phenylene diamine;2-Pyridinemethanamine;para-Phenylenediamine;14-Benzenediamine M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA 109.076 81.8 2;2;2;2;2 109.1012_26.2 8501249.2 12138733.1 6482081.2 9649244.8 18358266 21953415.5 13951410.9 16150306 19532474.4 31239799.8 23693606.8 15134157.7 13915570.3 10492562.4 13026112.1 16419588.1 14367286 21324516.1 23659193.1 20120905.4 22991561.8 17170090.9 13902302.9 17480768.5 20130337.5 12675178 11671769.9 22798920.3 19030526.7 24687350 19288266.9 18546490 25150426.1 20875015.8 12173457.4 17355664 23829998.8 20892136.1 17928684.9 19135337.7 19987314.8 21586726.6 23012777.4 20578541.1 25222042.2 24058936.1 19162028.7 17899050.5 9689469.2 10113640 14356215.3 11551415 10206175.8 10368877.8 18041625.3 17141241.1 19346896 20231467.8 12721056.6 21752137.3 15332522.9 24198659.4 15449059.4 16831627.2 14854366.4 29660518.4 14633908.6 17495857.7 21312980.7 23965062.5 26624731.8 19396453.8 14608943.5 18100972.7 11484465 8946695.4 11683497.1 18008908.4 22807254.6 24149176.3 18355639.2 18544739.5 16604293.8 15096200.7 18264255.4 14416042.5 21974489.7 16039906.6 24454745.1 19627593.4 14089280.5 20893551.3 17022359.5 16979511.6 17645597 21693919.4 29437744.2 10146360.4 8196932.5 13845441.5 14187404.5 8517437.3 7974712.3 15391879.9 25724629 20567511.2 18284607.1 13590531.6 22858900.6 19328940.7 14790108.2 18704974.2 17762091.8 18313819.2 26148953.8 14789978.7 22493802.4 18528461.2 19882966.2 22442488.8 12147267.2 26434767.5 19692503.8 6759023.9 20069521.8 26257207.9 11651613.9 17244133 20383444.2 18449636.3 15641568.8 24172209.3 21793504.8 23505785.7 18132294.1 21084464.1 17590900.8 4249207 24352090 22665735.4 18093326.3 19675020.2 15734647.6 16161756.3 22470479.3 22349150.9 11931568.8 10817407.2 17127282.5 13369187.3 8588336.3 7263901 18536940 12851319.8 13076158.5 14655798.6 27020226.7 17790604.5 17025696 19525874.4 18293808 15788302.1 16169966.4 24253657.4 19154819.5 19959370 21116169.9 19424224.7 30496399.9 25692170.7 21003402.1 15211273.8 14869720.2 11189747.5 8974061.7 19195689.6 22526395.2 15050670.9 23447233.7 17267407.6 32114017 15150269 17251102.9 20486752.7 21833074 20921463.5 19219089.2 19305521.9 13541098.1 19599441.1 17334695.2 18097704.7 21695031.2 20746795.4 25736371.9 16829053.7 12480160.7 8562472 15698849.4 13926438.1 9730118.8 7141503.1 18348127.3 26358152.2 14561052.5 19244908 21067836.5 16104816.8 13320207.4 20094255.7 19847925.6 19555435.6 19635022 17177948.3 19557411.1 15611010 23089756.9 17309670.1 20226809.2 17987923.5 21791481 21170956.5 9378939.4 7510606.3 26891526.7 19991753.2 24243278.8 17486326.9 19675387 20490890.9 21358807.4 25178841.9 14390278.8 17788854 6010282.2 16668497.1 15873119.1 21225174.9 23888684.2 22576447.1 15495452.6 24035420.5 17019211.5 9017011.7 7733576.3 17013235.2 16293409 109.1012_26.2 C19310 4-Vinylcyclohexene;4-Vinyl-1-cyclohexene M+H Unique NA 109.1012 26.2 3 109.5007_111.1 1151917.2 332615.9 772917 1013242.5 312906.7 381746.3 393302.6 356331.6 375965.8 438902.1 454071.4 379532.6 306146.5 322893.5 295872.3 241606.3 282063.6 235215.6 284154.1 268904.3 246996.1 198907 179768.6 2660231.7 216220.1 0 1308915.9 4461206.6 6077329.8 3736037.5 179161.5 134595.8 172744.6 255096.8 114998.7 150700.2 177135.3 217510.1 381893.1 1514411.9 549430.1 1535881.6 208332.5 258800.2 179194.6 488206.6 263811.8 193465.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311730.1 0 0 0 0 0 0 0 895609.1 1042635 0 0 0 0 2323688 0 1768570.2 0 0 0 0 0 696313.2 0 0 1799972.9 0 0 0 483079.3 0 5037072.4 0 352824.9 0 0 0 0 0 0 0 420629.2 0 297839.2 746022.9 306356.6 721002.6 299780.4 477519.5 303729.3 0 0 302968 8381678.9 0 303512.8 313439.2 295229.5 299201.4 0 0 615772.5 873058.9 3495070.1 0 0 0 771903.3 294183.3 298476.6 294911.8 299522.4 936834.6 1264443 312695.1 0 299731.3 680440.3 541381.5 314685.9 304320.9 1174921.7 0 0 0 0 0 0 0 0 829800.5 0 0 0 0 0 0 0 0 0 568515.2 0 0 952512 458926.2 616717.1 0 0 0 0 0 0 483748.4 0 0 1971005.8 0 0 0 0 1706384 2321469.8 1241214.2 0 0 0 0 0 0 3983322 1213516 0 0 0 0 0 0 0 0 0 0 21649.3 0 0 0 0 1313354.7 371259.7 0 0 3400223.3 478421.1 0 887647.9 0 2000639.5 4583638.1 0 44535.6 0 0 0 0 0 895345.8 0 0 0 0 2085748 0 0 2042253 0 0 0 0 303392.7 0 400834.7 0 0 0 0 109.5007_111.1 - - - - - 109.5007 111.1 4 109.5152_92.6 1587177.9 1009243.6 1062901.3 971069.3 1936029 882058.8 1847855.4 1740358.9 956863.2 954306.1 1874709 1790984.8 1050615.7 1556632.7 1406007 709945.3 1811693.9 1815256.7 922900.2 1350373.2 2036055.4 1400321.1 1984544.5 1605651.6 1791343.8 1093565.6 393838.9 1419328 2015544 1767956.5 1382855.9 1645099.8 2129927.6 1028120.1 1396908.7 1564365.6 1544262.5 1081598.9 1341691.2 1026948.5 1546251 2400580.1 1716391.8 1156240 1524207.2 1683933.4 1424304 1617873.3 611711.1 1141302.5 1669743.2 0 1483087.5 0 1040402 1400098.6 1800405 1210739.2 1286793.4 1793411.6 820950 1382310.6 1066104.1 1119882 1871486.8 2015709.2 2240437.2 0 814855.2 1494004.9 1674755.7 1770370 1686691.9 1535074.3 0 0 1284721.8 1740817.1 1492969.8 1173866.7 1621722.9 2170935.8 1615991.1 1168919.4 1940270.8 1910826.1 806647.4 1757090.4 1679442.3 1531366.8 1097306 1708327.6 1307880.7 1405786.2 1752551.6 1412525.8 1660548.4 1026181.6 140328.2 668140.8 0 0 0 851852.3 1417422.2 1699610.6 1807644.5 1811945.1 1266688.9 1941932.8 1443922.6 1546135.2 1943958.9 1828393.5 2224300.5 1767150.3 1822397.3 1291597.8 1897215.8 1492626.1 1782983 1637970.1 1422310.3 978879.8 870257.8 988073.4 1708003.5 1692045.9 1165423.5 1699063.9 2012244.1 1524037.2 1662906 1324464.7 1702161.4 1042364.7 1131513.5 1025864.4 635562.9 1587333.5 1389788.7 1173180 1590702 1772759.5 1278583.7 1333166.4 0 0 0 290032.6 892715 853933.8 2202085.2 1302375.2 2144706.7 1007283.9 836792.2 1745093.3 1277890.6 1794012.2 1136930.6 1702347.5 1092037.2 1473481 1314119.2 1642743.3 1749495 1774547.2 1372772.9 1863300.1 1221088.2 1194067.3 1582170.9 809248 891439.8 1573792.7 1517106 1571015.3 1518221.2 2187729.2 1650057.8 1511266.2 1263647.8 1536288.8 2154588.2 1438641 1862230.6 1421608.9 1421455.1 1300037.3 1800792 1080261.9 1259141.6 1572347.4 1213469.2 865864.8 627329.7 952634.1 1050061.2 0 0 139511.3 1399195.7 957074 2007845.4 1303046.5 1840867.6 1232380.1 1489670.7 1567024.2 1846085.7 1804407 2360187.7 1719786.8 1916172.6 1260155.9 1219971.2 1344030 1615601.8 1394476.9 942463.1 1769345.1 540456.4 0 1087863 1181642.9 1006607.6 1587351.8 1257765.2 1379766.3 1198324.1 1356020.1 791880.2 1471666.6 938441.5 1787916.7 1729875.8 1634585 1528483.6 1591658.9 1996069 1632412.7 1755082.7 1121251.5 911980.9 868707.4 1252782.9 109.5152_92.6 C03572;C03585;C04522;C07089;C16266 2-Chloro-ciscis-muconate;3-Chloro-ciscis-muconate;(2E4Z)-3-Chlorohexa-24-dienedioate;2-Chloro-25-dihydro-5-oxofuran-2-acetate;5-Chloro-25-dihydro-2-oxofuran-5-acetate;2-Chloro-5-oxo-25-dihydrofuran-2-acetate;(2R)-2-Chloro-25-dihydro-5-oxofuran-2-acetate;()-4-Chloromuconolactone;5-Chloro-2-hydroxymuconic semialdehyde;3-Chloro-2-hydroxymuconic semialdehyde M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H Multiple NA;NA;NA;NA;NA 109.5152 92.6 4;4;4;4;4 109.5153_18.9 412974.2 213339.2 158974.4 189297.9 188885.6 206623.2 178577 220030.5 177739.7 162131.2 190280.1 162879.6 173303 199911 179638 184117.3 196163.7 175005.2 169545.9 179217.3 149410.4 163085 144431 126948.9 181382 164139.7 191301.2 96312.7 116267.9 151306.4 177455.8 117275.9 158348.4 149676.7 160427.5 158423.9 168260.5 154101.8 81296.2 137627.3 188179.4 159598.4 139391.1 157818.5 143354.7 145915.5 159242.9 156081.5 159224.9 149292.7 133421.4 105845.3 110082.2 167811.2 197300.9 178730.6 192477.3 207735.5 95283.8 101171.1 170801.8 202305.9 199452.5 121528.2 156031.5 179571.7 111386.1 0 185222.3 169874.2 203271.1 167391.6 160830 69865.5 133299.1 99986.1 78229.9 165570.2 178787.9 210024.2 161981.6 135128.3 170148.6 215625.6 164860.7 178350.2 238522.6 206459.7 186872.4 185443.9 184989.2 200954.3 199865 149166.9 204831.3 195219.2 195755.9 170672.2 102797.3 160629.5 136168.2 0 0 121501.7 111830.4 183943.6 185665.3 160508.7 167478.5 193933.1 175652.4 169516.5 170545.5 156771.7 153071 161450.9 322160.8 188292.5 168159.2 182715.3 204525.4 194666.5 168312 285819.2 156213.4 177952.4 281032.4 189185.8 172350.1 169757 206470 171542 153391.9 145397.1 179017.7 175556.6 157697 55255.4 179562.3 165635.6 175459.7 181946.3 153672.6 164928.8 197550.1 126195 171630.8 139043.8 106344.3 97003.6 126735.2 193322.1 114783.4 185691.2 236568.6 167448.9 210935 209486.9 173549.8 146686 159191 216874.8 147476.9 185030 195305.6 181403.1 190378.5 179717.2 190036.6 142174.2 168557.1 171225.4 169213 85433.2 138044.8 307749.3 168599.1 163173.9 171672.9 173528.6 190005.8 166495.1 153638 185055.6 162514.2 143881.8 152970.6 135635.3 96242.7 196205.2 120644.5 139349.7 72632.6 174057.1 209216.3 169328.7 91937.7 192106.7 123302.7 0 148183.4 151374.4 178545.9 141641.1 142174 182592.6 162364.9 156248.8 160747.8 163438.7 140423.4 142370.1 130119 162725.2 166839.4 152345.6 154201.8 165329.9 184677.1 158729.2 156831.5 161003.7 147162.8 0 419687 166343.7 131710.1 170910.8 162548.8 156645.2 159104.8 158549.8 174755.9 146597.7 302896.4 142450.7 154201.2 146717.5 219227.5 138825.1 158904.2 143380.2 151880.8 161740.8 165429 145206.7 146779.5 109.5153_18.9 C03572;C03585;C04522;C07089;C16266 2-Chloro-ciscis-muconate;3-Chloro-ciscis-muconate;(2E4Z)-3-Chlorohexa-24-dienedioate;2-Chloro-25-dihydro-5-oxofuran-2-acetate;5-Chloro-25-dihydro-2-oxofuran-5-acetate;2-Chloro-5-oxo-25-dihydrofuran-2-acetate;(2R)-2-Chloro-25-dihydro-5-oxofuran-2-acetate;()-4-Chloromuconolactone;5-Chloro-2-hydroxymuconic semialdehyde;3-Chloro-2-hydroxymuconic semialdehyde M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H Multiple NA;NA;NA;NA;NA 109.5153 18.9 4;4;4;4;4 109.5216_221.4 86331979.5 27091407.6 60457012.1 28618190.9 33585026.9 19870250.8 58881381.7 0 71417813.7 129822481.3 48004240.3 50184747.1 13205912.9 20876885.2 30139641.1 37065469.3 21578739.5 47057292 34006235.1 118702776.2 17100506.2 32020090.8 59651721 0 107846236.4 39716646.8 43037573.5 28050065.2 41731217.4 17387725.6 36671948.9 58061828.4 38244543.7 53347391.1 30390000.9 59468535.6 37429902.1 23595359.4 50299166.5 23023840.8 46358041.5 15761577.4 45384346.8 44025780 53643941.4 0 56888028.3 18495432.5 10973179.2 48452780.8 36258638.9 12859175.7 55008544.5 70575131.7 13893287.1 16703094.1 76762050.5 36366595.1 33327723.8 18283266 0 53183839.4 6469039 84194278.2 86709887 61742236.5 60374881.2 54594248.1 61740945 42943245.3 37901398.1 37635263.5 47184799.3 31276208.7 24353374.6 48374679.2 0 68245213.8 22758974.9 47491346.9 50675184.1 51319842.6 57288706.6 18242431.4 34946245.1 92006015.9 14354361.5 13179806.3 19278471.4 75412239.1 9369775.2 89447459 79747152.5 49681301.7 51612321 13067637.5 98450069.8 24513951.3 13560905.5 21012561.4 28914464.5 40759968 23764561.6 10604754.9 20564196.4 21657200.9 36784266.9 21031801.4 55245890.5 34280702.1 17936825.1 25221336.4 45045174.2 23779338.4 58769378.6 40015495.7 46369430.8 19814893.7 46190161.8 31311947 27470655.7 25252769.3 35032432.6 25437460.2 60870516.6 41494774.8 15554839.9 56821816.3 53556934.4 6265211.7 82441886.3 84276899.9 22467425.9 60171584.7 69078736.2 68598514.9 44435507.6 73455477.9 119009045.6 60250373 65643536.1 62527382.9 74684177.8 58095447.2 63286371.9 90419772.5 7867804 22895618.3 14696244.3 31277707.9 77466364.3 0 52670561.1 28351238.5 10377641.7 41845275.8 79558384.8 60571893.6 34491612.8 107291680 65824751.6 36481186.6 62768434.7 92190667.7 66699302.6 69065777.5 61106849.9 36773322.3 24561853 87729494.2 19664674.1 50524254.2 70098463.7 68631866.6 0 16283863.8 45952414.8 56855540.1 15892145.8 43714095.9 22600314.7 21875687.7 27518943.2 15645962.6 21382642.5 56631114.9 52560830.3 68872246.9 42953168.4 40691373.3 22218987.3 25290170.6 25060592.8 26345322.3 45697686.2 7549173.7 60722949.8 17097155.2 38852596.7 23104775.3 29944363.4 43810400.4 25757236 23175526.8 41757726.3 16465845.9 82281464.3 46819486.5 23479728.9 36871107 44182860.6 34953371.6 56263015.1 43662735.3 22764603.3 54495302.1 14615884.2 40771094.7 33216368.8 42369071.4 50070042.3 55958684.3 28054821.5 16700983 0 0 0 17096426.3 46642335.3 50778038.6 25113963.2 35041359.2 52960818.2 54687830.5 95716290.1 40031503.3 73747392.5 68761894 96451695.2 33991404.2 33420122.7 104516078.2 29083564.1 18376577.6 14435998 28633804.5 17490310.8 109.5216_221.4 - - - - - 109.5216 221.4 4 109.524_24.5 5796174.3 1640589.2 371694.4 237625.5 330698.5 235707.2 259898.5 478241.9 463978 343343.4 271739.7 240632.4 352459.4 221707.5 225723.6 233582.6 199048.1 227686.9 353440.6 229976.3 210931.4 224203.4 215362.3 215089.2 239548.8 225578.1 221010 234583.7 209941.8 222073.4 210062.3 181756 686311.2 238253.2 248066.2 209328.8 219065 216824.1 209261.7 235566.6 223824.7 216833.2 198044.8 529377.8 214320.8 210772.5 213559.6 202326.6 194808.9 257168.8 231816.3 67453.4 2788267 1756208.9 714888.2 100762 87786.7 154870 55892.9 240974.4 269562.2 156724.8 2041484 175857.5 299757.4 209548 2482461.6 516134.5 141088.8 96149.6 130588 137323.7 64541.4 160263.5 266070 80999.4 272571.1 209452.4 108951.4 475693.7 95985.7 139885 169208.5 155041.5 93889.9 138243.8 238839.7 69468.2 106392.7 0 193.5 816343.1 155807.9 185984.6 82203.8 26349.4 87178.4 114570 0 13380.5 188377.1 275807.5 2927393.5 289207 227979.3 377216.5 455204.6 197629 269309.9 269175.4 374990.8 361701.5 345004 385501.5 244369.2 192291 277913.6 194815.6 294471.8 246871.7 183604 260147.7 339367.1 145382.5 228375 180790.7 522348.5 145333.7 223260.5 333110.3 224518.5 170555.4 264998.7 250477.3 192027.5 203506.6 214186.4 1039611.4 161017.1 167436.8 290950.4 251463.8 377467.5 214807.9 226766.9 59438.2 403390.1 419784.7 375230 84519.7 125469.2 98239.2 176241.6 133017.9 815937.6 238439.1 150576.7 759378 523906.4 270309 62960.9 76966.5 227893.7 1198371.4 139838.1 2199532.3 171568.4 250980.6 624128.6 151010.3 236622.2 738315.1 399308.7 789818.8 17011.8 268104.9 593484.1 219633.9 183244.5 163026.9 201980.3 253103.9 191642.9 444098.3 173860.3 159059.4 349198.9 239026.3 104541.5 280565.6 214032.9 211625.2 158458.2 259800.4 172683.2 247582.8 367450.2 687872.7 268601.7 202173.7 170422.6 153709.6 310903.9 204727.1 260021.7 2199821.4 271168.3 304699.9 151383.4 294227.4 256210.3 189365.7 511485.3 394251.3 240264.9 241418.2 397559.7 236279.9 263389.7 373036.5 219164.2 988826.2 216455 292494.5 107942.7 213055.6 205851.5 209577.8 150436.9 195803.7 187924.7 187700 169505.1 353893.5 957356 162879.8 115537.5 220053.7 297215.8 140439.4 2130717.1 171687.4 96740.8 188269.4 143543.5 187605.5 255202.5 109.524_24.5 C00279;C03109;C03394;C03604;C07520 D-Erythrose 4-phosphate;D-Threose 4-phosphate;Erythrulose 1-phosphate;L-Erythrulose 1-phosphate;D-Erythrulose 4-phosphate;Sevoflurane M+H+NH4;M+H+NH4;M+H+NH4;M+H+NH4;M+H+NH4 Multiple InChIKey=NGHMDNPXVRFFGS-IUYQGCFVSA-N;NA;NA;NA;InChIKey=DFEYYRMXOJXZRJ-UHFFFAOYSA-N 109.524 24.5 4;4;4;4;4 109.5424_110.4 553420.7 3406023 0 2348305.6 271665.7 376811.9 1334686.2 355959.3 294476.9 0 0 332687.1 339943.7 306373.5 483489.5 238530.6 253120.8 300417.3 249717.9 0 260543.1 355361.8 426757.1 226650 217530 0 1428192.5 1141504.4 222873.9 1963645.2 187685.7 1497370.2 730967.5 197588.1 165422.7 228301 219535.2 0 356941.2 181411.8 0 197258.7 621419.1 219920.8 231430.8 2158892.3 0 208637.7 0 0 0 0 0 0 0 0 0 170335.2 0 525188.3 411335.1 0 0 0 0 2490031.6 0 0 0 0 0 1117869.6 170305.7 0 0 0 0 163745.9 157932.9 2761830.1 0 827741.6 0 0 0 169608.2 0 0 0 233781.6 0 180637.2 0 150835.4 155515.5 0 1504406 0 0 0 0 0 0 0 545816.1 0 2001046.6 109313.7 90220.6 1513475.2 80889.4 1284143.1 2908698.6 219057.6 0 87541.1 103506.8 0 118088.2 88937.3 68605.9 1222761.7 0 0 1063547.5 388934.6 70500.2 0 0 0 0 93642.9 1045332 0 888355.9 1430322.3 2132492 135801.4 124900.4 157817.6 525842 0 118907.9 110671.4 131597.6 0 0 0 0 0 0 0 48147.1 484298.8 139759 316085.3 0 494626.8 0 0 0 0 0 101247.6 0 1523284.5 891750 1291722.5 92705.1 0 0 0 0 0 0 2610542.1 58758.7 0 0 0 0 0 0 2204858 91775.7 0 0 0 0 0 78718.6 0 0 86189.1 0 1116113.5 0 0 0 0 0 0 0 0 0 0 1320581.6 1672022.7 0 614119.4 400986.3 0 0 774237.1 2644284.1 35764.8 105100.8 0 648879.8 42620.8 671407.2 1644583.5 0 0 0 0 0 0 0 0 0 1475502 13293.7 0 64761.7 81511.8 0 0 0 0 0 0 23560.9 0 0 0 0 109.5424_110.4 - - - - - 109.5424 110.4 4 109.9989_20.5 1428488.4 204048 192617 172245.4 169933.6 134692.3 148611.6 146327.6 141025.2 129279.8 240670.7 155657.3 149580.1 138177.3 138927.2 115501.9 105286.7 80211 119058.7 142118.2 286117.6 114883.4 88962.3 113118.5 106356.1 138363 96981.9 135796.3 235654.2 116737.9 139397.2 96082.5 100788.4 93630.3 156979.4 84557.5 96542.6 112009.1 128030.4 124823.9 151463.4 113171.9 107352.7 107060.8 103404.1 106684.7 109449.6 134888 178514.3 143704.9 128755.3 0 0 0 339524.8 158392.4 122429.9 156130.1 52146.8 575220.1 184844.7 150496.1 161340.7 148196.2 159797.8 231467.5 181248.8 348295.7 313748.3 175603.8 124769.6 4995.1 72151.8 192308.3 110642.7 0 212550 205772.3 116591.2 127396 113096.1 149934.4 211600.8 100518.7 120537.8 101226.5 6083.3 69817.5 99135.2 60965.8 100469.5 98213.4 175966.3 251123.3 154760.6 174353.1 63923 136189.1 89085.1 63194.1 0 118350.5 0 80337.2 122534 161218.3 152150.9 129264.7 74647.1 205292 122875.5 182812.9 162690.8 174485.7 117703.3 190009.1 153341.2 90528 154636.1 103691.7 87840 107128.4 143036.1 71625.1 111943.1 668076.5 206384.9 70543.3 131861 122087 128154.1 66340.3 88193.1 114185.5 127224.7 69454 71679.6 1131172.5 63463.1 85669.4 154627.2 181495.4 99074.9 91200 123644.1 147837.8 188158.8 158830.9 0 23232.7 54852.4 0 224922.6 129042.8 112673.6 111140.1 176556.3 115563.2 186488.3 142188.2 103204.9 109552 158683 177297.9 149697 337299.8 43621.5 99335.1 152406.4 436084.7 194948.2 250822.9 141203.7 177769.4 41322.5 102064.9 124329.7 132774 188493.7 176796.5 79261.5 137081.9 105012 192700.3 134441.8 0 348083.8 200495.2 69436 129665.4 356157.6 127680.7 168861.8 195065.1 198383.3 140675.5 218955.6 210090.4 50864 894249.6 143403.4 99709.1 112357.5 106164.8 129796.8 148595.7 158101.4 254242.2 146845.3 138417.6 134369.4 166634 145242.6 141596.1 142592.2 130373.4 141621.4 241866.2 137375.8 145091 121867.4 148806.3 132651 0 114393 117039.8 116021.9 110342.7 120099.1 108485.3 107442.3 88196.1 114416.5 112305.1 1191682.9 115641.2 109432.2 88274.2 106531.2 95018 110524 95406 104323.2 135417.9 97576.8 106052 100975.8 109.9989_20.5 - - - - - 109.9989 20.5 4 110.0086_291.7 3063076.2 6784271.9 6341054.2 6331842.7 3298184.7 3366213 3377211.8 3368002.3 3794471.7 3525789.7 4274664.5 3292321.5 3466207.2 1985341.3 2931814.8 3250259.4 3583707.9 3658156.4 3335012.8 3261017.1 2578499.1 3198191.9 3259624.8 3647253.4 2966532 5649790.4 5769993.9 3210365.7 4348494.9 2890318.3 3097277.1 3718485.1 3490652.5 4037916.3 4644947.4 3684964.9 4187936.8 4187492.8 3571300.7 3323788.2 4135429 3942958.7 3763714.9 3158826.2 4296691.6 4615550.6 3689336.5 3957864.8 5572420.5 5273701.5 4831018.2 4192239.7 3743982.7 2370429.7 3381134.7 4708009.6 4792090.7 5615936.9 4673022.3 5197228.1 5968124 2653121 5557191.5 3214339.9 5601252.6 4235751 3627417.1 4149039.5 2814860.9 4592205.1 3758383.6 4099170.3 3816205.2 3713722.3 2733688.4 3166543.3 5112324 4834039.1 3948372.3 4100162.6 2724534.3 5117239.8 5017751.5 4252753.4 3964344.5 4094321.2 3694901.6 3615346.4 3360213.2 3169472 2514762.4 3056971.6 1746146.6 3056524.5 3816575.2 3674781.3 3407245.4 2614946.4 2470714.7 2301202.5 1926738.7 2511204 2453801.6 3001420.4 3060021.6 2714220 3583286.2 3118578 3501803.3 4120895.9 4701942.8 4612875.2 4838337.8 4050722.7 2823176.9 3247632.1 2615940 2591822.7 3494344.3 3157859.3 3831361.7 3821005.9 3235184.2 2863728.5 4451070.4 3534610.9 4592676.3 2786034.7 4444584.9 3627773.3 3627052.5 2684978.6 3771755.3 4651144.4 3027339.2 3669480.4 4111705.4 4272519.2 4560110.5 5982715.9 4510148.9 5200353.9 5159473.1 3095003.6 4858876.5 6319710.2 3682305.6 4878490.2 2205792.5 3630505 1762882.2 2676889.8 5239452.8 2017975 4490259.5 4216952.9 3850141.6 4576849.2 3893427.1 3012869.5 3491819.1 3403441.1 3255224.6 4018838.3 3882978.2 5416809.5 4268978.7 2126085 4597015.8 4881886.7 4327429.4 5399421.9 3371179.9 4065575.6 3129390.3 2692296 3994869.5 4667296 3680013 2207845 4411473.8 3186287.1 3767007.5 3453162.6 3498336 3680499.8 4220999.9 3808870 4905990.8 2632022.3 4396530.8 3596145.1 4026833.8 3992947.6 3553491.7 3992001.4 2710946 2498588.1 2696324.2 3041991 3270256.6 2509285.5 4778723.2 4582062.5 4833402.1 4911101.5 3598788.5 4601867.3 4581785 2452387.2 4254277.3 5259344.8 3606660.6 4841973.4 4866664.7 3483354.5 4547719.4 4093182.9 4052411.9 3545977 3449366.5 3335406.2 2715121.7 2251755.9 3684248.8 4418876.1 3672751.7 3168517.7 2798305.7 1882650.1 4059671.3 3174942.8 3870342.2 3795194.4 3506791.4 3614349.5 3037845.5 5862389.6 2763653.1 3071946.3 2436876.5 3565935.9 2676779.4 3443265.8 3293151.3 3029356.9 3586445.9 110.0086_291.7 - - - - - 110.0086 291.7 4 110.0087_99.8 17205179.3 102262912.8 57952427.9 83844006.4 28785515.1 22908842.1 26499960.2 20359421.8 26252963.4 22697403.2 26692559.7 24707817.7 18232029.6 18982884.1 27321510.4 19770481.7 23364858 28639790.7 24080135.2 22590314.1 25527711.5 26599252.6 20997875.8 27461062.7 21376072.6 112974710.2 109923276.5 17812164.2 34385476.8 22843310.3 25945447 21230319.6 29803530.6 30506856 36680231.2 28107682.9 29152160 27063085.7 30611430.5 22917002.4 25821020.9 25873725 30114276.5 24242632.1 33473628.3 36324984.2 41669167.1 25673968.1 68800613.8 64223216.1 154017748.2 141439558.5 126200966.1 128197602.5 23402997 22586434.6 28507467 28825770.9 23341432.2 23781304.7 29794834.8 26549687.1 30201289.4 26884886.7 34847616.1 30263037 24930705.6 21617252.3 25884476.4 33856521.3 21010088.2 22793734.4 25392494.7 25668382.8 106184272.3 104753352.3 24844778.3 35025123.6 28656151.7 27793163.8 24664147.2 35094528.6 36809278.3 30521207 24051673.8 25605495.8 23585862.9 25410272.2 25938120.5 19159336.7 25836682.3 21992670.2 18184556.9 20561031.4 29174930.4 27680354.7 24919183.1 58453724.7 57549795.7 98409847.3 114775280.2 73777646.7 67003118.7 22048852.2 21910619.7 19323275.5 26123938.9 23391092.9 25846402.4 30502796.5 35898314.8 37501234.9 35038322.1 29492524.6 33340513.9 26158012 25337275.6 20712992.5 23040191.4 23621849.7 26899926.9 30870288.5 24985056.6 67857824.1 29987374.5 26047572.7 35280148 27998528.7 27513645.8 28623196.5 16694933.4 25234544.1 26781054.3 31511300.7 15939952.1 22714005.8 25619628.9 37601171.3 23672659.1 32664607.9 28593668.3 23064351.5 31467884.1 24400387.9 29863342.9 38618085.7 115431192.6 106646459 176075661.9 103825472.7 100339704.3 13998530 16395244.1 16632419.9 25481600.7 15794245.6 14725112.2 26521186.7 16136860 20089101.6 23265024.3 28168675.5 18858560.3 19389972.7 21172901.5 44655424.6 24318278.1 24360739.9 32156091.2 31375907 30892049.6 39211703.3 22268256 153237033.8 22444647 25459996.6 36655114 34420530.9 31917448.5 46212619.3 37932643 30552089.6 22229939.7 31676768.5 26932063.7 29819264.5 33551225.9 24923674 39486125.7 23718061.5 29105543.9 33024554.4 30598769.5 29792468.2 25180085.3 29921449 86518146.8 42221849.2 129149173.3 140220108.8 85060662.6 86356537.1 33661034.6 26797932.4 37108968.5 35241911.9 25640605 29065721.7 34206530.4 22068632.1 38059376.5 35572141.6 8552470 31282065.3 35040477.7 32476634.9 30253666 34156648.2 22327136.6 25896628.8 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182613.2 141788.1 104237.5 141800.8 368206.5 144847.7 250733.5 251308.9 137085 52986.6 163238.9 221931.4 210215.2 229847.4 117776.5 299415.3 269887 260309.4 236510.3 100196.8 160343.3 140548.9 125365.5 138375.6 97341.6 133044.8 1423465.4 97741 167836.9 147418 134940.3 109954.9 122231.1 177424.1 93166.7 162997.9 163700 162431.1 1763691.8 160196.9 158373.8 178228.7 113427.7 186451.9 89261.7 120163.1 240511.8 127967.2 157437.4 314402.8 157380.4 261105.9 151240 175075.3 673211.7 79443.9 172799 236122.1 1596036.8 157687.2 162926.1 180161.6 129015.4 2132383 185348.2 141620.6 158898.9 200280.1 140436.8 2954185.3 187517.8 159109.2 147808.2 181077.3 197246.4 228585.3 155853 161031.1 341553.9 142783.7 180984.5 198596 267141.1 233762.2 245513 199035.2 189414 165235.3 172240.8 191037.6 178599.9 1418485 155689.6 185145.5 199912 150452.2 142625.8 137309.4 150049.6 189837.3 170660.9 164565.7 152301.4 886938 364009.2 180216.7 143983.2 152455.9 154886.9 168798.4 156186.9 135986.3 146653.9 302070.2 454477.5 136514.4 153372.1 110.0272_19.8 C00519 Hypotaurine;2-Aminoethanesulfinic acid M+H Unique InChIKey=VVIUBCNYACGLLV-UHFFFAOYSA-N 110.0272 19.8 1 110.0411_32.2 6669300.3 307814.6 291444.1 250936.9 171131.6 171723 1177289.2 1629768.8 365372.6 1566931.4 144247.6 197503.3 185100.6 163126.5 424291.7 155151.1 157629.5 142971.3 223030.8 164643.9 147882.6 164568.2 155421 154132.5 356778.2 1324670.2 0 876602.2 506204.1 0 146274.6 138419 674231.1 157259.6 309323.1 135855.8 140544.8 147384.4 159741.5 161862.5 0 566863.4 131224.9 372381.7 254242.1 148309.4 252789.5 173438.7 141213.6 161865.9 1851791.7 0 5270335.4 3169040 0 178304.5 126738.4 0 1632659.8 321767.6 294580.1 0 156515.8 145997.5 140913.7 150551.7 128347.4 155489.9 523158 135568.6 137080.2 121973.8 0 145035 188849.4 0 159177.5 0 140194 120865.4 132858.8 141812.2 142842.3 0 154765.4 126946.4 128746 103794.4 0 2084363.6 383308.5 97246.1 223951.3 0 131147.3 1910137.8 128829.6 0 147609.1 101653.6 1704946 0 0 0 0 78872.1 16445.5 908674.8 63406.5 89240.1 46097.7 0 47847 2992579.4 23808.5 0 899908.6 129713.8 1938855.7 44595.2 2870826.9 287246.1 0 0 0 476065.9 0 0 413455.8 180463.7 0 0 0 610813.2 0 0 0 153237.5 0 0 615019.5 2061104.7 299249.2 0 0 459641.7 74919.3 33274.8 2364523.7 1488721.6 59976.4 0 101661.7 85068.2 312825.5 12607.7 116834.9 54319.2 2735450.8 0 82671.9 1253519 59562 0 31846.9 3742108.8 9477.2 51866.2 64836.9 0 115400.7 399393.4 89364.4 244070 1736.2 141543.7 2203802.2 258600.1 0 46304.4 111859.9 53652.3 25848 140088.4 120585.9 75022.5 131074.3 112024.6 162685.6 64563 51396.6 2553700.7 0 63035.4 73831.3 83339.8 1386321.3 0 1206399.1 222009.8 3796634 36565.1 203825.8 49539.7 0 97485.3 81205.7 115487.6 188812.5 50680.9 145047.6 0 173967.8 0 142823.3 84473.2 116956.6 135722 107180.8 2548911.7 856818.1 86724.7 658143.3 422678 111432.4 68831.4 0 0 0 1279921.9 76460.4 37204.6 0 561067.4 302017.9 4705.9 0 1974260.3 0 25300.4 520467.5 32306.4 9232 0 0 1820692.7 63061.9 110.0411_32.2 - - - - - 110.0411 32.2 4 110.0501_84.1 0 0 0 0 0 0 656840.5 0 0 0 0 619636.3 2170077.8 0 0 0 0 592887 0 0 0 0 580069.7 0 0 0 0 0 0 882946.1 0 589299.8 0 0 0 0 0 509591.2 0 0 0 0 557980.2 0 0 702537.1 0 549707 667334.1 0 0 1911575.1 0 0 0 0 359326.3 0 364538.2 0 664638.8 0 0 0 1099296 0 0 0 993052.7 965414.8 1612157.3 500118.8 955109.5 1130754.2 0 0 0 465184.7 986754.6 1189041 0 618714.2 1212408.4 545090.4 488516.4 460535.1 458096.1 476929 450918 314513.8 739072.9 0 0 557239.7 655844.6 0 1667406.7 355363 0 783675.7 809577.9 0 0 750556.3 433249.5 535662 800366.3 473689.8 869197.7 1306343.1 1165538 648094.3 1471383.4 819076.6 842761.9 438317.1 492198.5 0 0 600336.3 415616.7 616055.2 313701.2 488984.6 1818048.9 538410.4 1546451.6 389529.9 1306389.8 756388.7 588626.9 652076.6 694754.5 527226.2 417752.8 487698.9 437948.4 0 585506.9 781164 650496.9 391184.1 0 380817.2 716815.4 1575549.8 963449.7 1014948.4 1808017.4 0 1710437.5 0 729134.1 0 0 445992.6 194949.1 0 0 965353.3 796861.4 737203.7 0 0 488089.5 1120992.9 636328.9 816315.5 695936.7 604562.6 425479.9 642621.6 501929.1 0 0 1029250.1 915081.7 1147569 647423.9 947826.9 846064.8 313170.7 724113.5 0 513045.1 1035764.3 0 0 900337.6 711010.9 724521.1 0 0 550871.3 0 826990.8 1299997.3 555850.6 1295575.1 708121.6 411928.5 469618.3 844686.4 1997323.3 834309.3 844902.1 1501038.8 1253460.2 854643.6 691877.2 654305.5 0 0 0 0 1107732.5 1058169.4 924598.4 754304.8 988479 831110 1191684.3 1577747.8 0 594860.7 871773.6 406257.3 465388.4 216872.4 711358.2 613038.3 632762.6 275729.2 0 0 359679.3 292346.2 772777.8 434415.3 697528.3 634462.1 423221.2 317578.9 0 0 550037.7 275341 110.0501_84.1 - - - - - 110.0501 84.1 4 110.0601_108.6 718522.8 1353142.9 1280514.5 774961.7 1032353 649004.1 585593.1 878019.3 2317434.8 1723993.7 1227520.4 237432.8 545302.1 1149565.4 266657.4 819871.6 325740 381798.2 334404.2 795567.9 1206916.3 494884.1 493908.5 390259.8 353172.8 1381871.1 393888.1 1119040.1 1080278.6 407070.7 500353.8 651574.8 911656.6 399159.5 1771169.7 511376 643437.3 641122.2 1255286.5 648626.7 404840.5 521643.2 1229978.2 1040148.3 541198.2 1909658.2 720635.2 950012.3 778468 516965.1 1282713 1171349.6 1739110.3 1112771.1 1481499.7 303511.9 517444 474830.3 356706.1 2047261.3 1440433.2 458234.5 399122.6 625338.4 952642.1 1386321 1171710.4 1424448.5 584786 759875.7 1145442 1102638 389773.9 272654.8 719175.5 1218400.5 820112.3 1431464.6 503179.3 1563856 313442.2 1527918.8 1359502.5 577396.1 680188.8 1297992.5 978893.2 445889.8 1366412.5 396942.1 275274 504123.2 1044240 591133.2 498029.9 308917.7 431595.9 772733 354350.5 716633.3 841200.2 1539449.6 1683335 598128 954128 555686.1 897895.4 716657.6 949913.8 348805.1 1471506.3 1724469.4 1587509.7 1337116 500533.3 903449.8 575965 317773 296228 296267.3 801533.5 441919.3 623182.8 1095400 663529.1 330206.4 265639 334468.1 1088038.5 374551.5 434262 938818.3 500196.1 1832844.2 716561.8 486797.4 821471.2 377610.4 331918.9 1198877.3 881133.9 343550.6 988765.6 658279.6 751293.7 1010310.3 1625322.3 1434282.4 1221512.8 1484105.3 289637.2 413509.5 346239.6 966636.1 431054.7 655585.9 475571.8 339917.8 366588.9 833158.3 712949.5 1450135.5 849422.3 814967.4 767171.1 1116010.2 796016.7 492862 939014.1 1127814.6 1071564.9 1206576.4 637612.9 1457251.4 344371.7 713162.1 496884.2 803854.4 292036.5 1059100.1 1735640.7 947629.4 950229 1770601.9 1342938.9 800090.8 2416526.1 334092.7 407849.3 836667.7 491842.3 615710.8 818064.1 595508.1 454561.8 1383978 671403.8 916575.6 1908448 508833.4 1278699.1 1599143.5 493342.6 459469.9 942661.8 816282.1 301436 882528.5 703429.5 1090032.6 339361.3 416253.3 352057 1198673.3 1201419.6 996328.4 728852.6 528385.4 1340633.7 979904.8 1430772.7 877337.9 685990.4 1994431.7 390543.7 430258.6 1864574.3 654988.5 1184786.2 300258.4 748583.8 393914.4 618370.6 996416.9 930882.1 1406608.9 512649.8 609810 1024454.9 1732108.7 821494.1 817953.9 1330293.6 371908.8 257056.5 345398.7 1710671.2 110.0601_108.6 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 110.0601 108.6 3;3;3;3 110.0601_16.7 12332471.1 1545908.2 545376.7 1888381.7 833728.5 796460.9 683522.8 788608.9 815498.6 790611.7 766270.9 1005141.7 691759.8 799712.9 728822.8 802914.1 804259.5 774480.6 1226312.6 852907.8 1227293 1010016.3 767173.4 855222.3 821661.6 4410285.9 523540 821659.3 1318113.9 886424 832906.1 804887.1 885977.3 830161 851118.4 848642.3 1200864.7 909073.3 937971.8 750444.9 903244.5 874607.8 920929.8 887353.4 878698.5 870167.8 776832.4 685507.2 535966.5 8696394.3 2087788.4 2241040 5430199 11065332.1 316910.5 252409.4 484802.9 557543.8 459752 600190.2 440282.1 237472 489885.4 265816.4 577992 879745.4 823785.5 587967.9 549856.4 604433.3 761277.8 601815.5 783108.2 1305108.2 2479592.4 6267011.9 486883.9 657501 377206.7 667770.6 1307051.1 358652.2 611702.2 675152.1 748820 1385181.9 823047.3 359291.4 672713.7 1247232.3 741708.4 2355304 799603.2 822608.7 746788.3 735031.1 739661.3 3078266.4 2361051.4 2872569.3 4747934.9 4425023.1 5633976.7 891274.3 634689 1148272.9 949639.9 798977.1 682415.9 604920.2 649304.8 809397.1 606637.9 753539.8 664746.1 725977.4 1625485.5 258300.7 670883 655192.6 1293296.4 318836.6 867936.4 3607357.8 457969.1 993387.2 821612.3 658356 597000.2 591647.1 1000547 783803.6 710742.2 253191.4 679348.3 733341.3 771774.7 222492.8 704584.4 742453.2 584984.9 955279.2 723080.4 1268378.4 654607.6 829054.6 4542948.3 9590122.5 675647.5 219317.1 2747313.2 3197837.3 514577.5 1282006.1 598010.6 625921.5 529023.7 466703.7 522127.3 452285.1 686595 1321249.4 570256 667059.1 895129.8 501201.2 615943.2 603768.7 997093.1 632165.5 574271.3 603028.3 511880.7 8823591.5 9258297.1 896291.6 530540 600368.8 599404.1 1332269.5 1311244.6 693527.9 410227.9 640719.5 2644405.7 719455.7 1022884.4 711823.4 610079.5 633085.5 837793.5 816505.4 633021.3 1567074.3 638276.3 384027.4 7085382.5 3057123.1 2515752.6 1277270.4 3421878.3 2638286.4 643771.5 599204.9 625840.5 586038.2 591913.3 629751.4 619499.3 729685.7 1700475.5 915662.6 728191.5 711360.6 720288.6 675068.4 605430 642680.4 843662 773269.6 726588.7 802303.8 2029748.7 4837629.4 1006021.8 722682.6 703340.1 719097.7 1016807.2 718066.5 689788.5 674389 803574.5 1315797.6 856025.5 728691.2 859525 715246 1005765.7 793234 817843.9 793521.2 970321.2 6975030.9 4197778.4 2134669 12243780.1 110.0601_16.7 C01987;C02372;C02720;C05058 2-Aminophenol;2-Hydroxyaniline;2-Aminobenzenol;o-Aminophenol;4-Hydroxyaniline;4-Aminophenol;p-Aminophenol;4-Aminobenzenol;Hydroxylaminobenzene;(Hydroxyamino)benzene;m-Aminophenol;3-Aminophenol;3-Hydroxyaniline M+H;M+H;M+H;M+H Multiple NA;InChIKey=PLIKAWJENQZMHA-UHFFFAOYSA-N;NA;NA 110.0601 16.7 3;3;3;3 110.0601_204.6 1068092.6 931578.3 902644.6 2043681.9 1342749.6 537477.1 1314660.2 1500482.4 1149814.9 704544.4 1462769.1 1646078.3 911397.4 1109018.1 1731955.2 2081604.4 829388.3 1748611 1507527.7 1812008.2 1041813.8 1378806.7 945589.6 777687.5 961248 630300.3 683065 1241164.7 1327313.8 788754.7 1044708.3 692604.1 1363659.3 744846.2 1270240.6 906045.7 1907485.4 1853609.4 1798041.6 1486942 1622648.5 1630720.2 1431986.9 1183578.9 1445914.7 1792922.9 1282999.3 1204230.6 1175803 2114281.5 520242 1664876.5 1703594.8 727862.2 977923 882174.7 1345502.6 1077890.7 1029106.3 1404309.5 997370.7 1472079.1 1046849.7 1447802 831494.9 1427191 1408593 1147049.5 843732.9 715285.1 1064744.2 2099516.1 1631230.1 948314.6 1152538.7 1127020.4 947061.8 1692156.5 691511 931046.6 1516466.7 1992969.7 988727.6 1622063.7 598765.6 1448502.2 479340 1609663.3 1163013.7 854800 2326441.1 1401231.4 1068578.1 1636051.4 1381044.9 997757.9 1736595.9 1818429.3 1062496.4 2043612.7 2073921.8 2218944.3 1780266.5 1723478.3 1695438.8 1586856.2 1735784.2 1209734.2 1512422.9 1456295.3 1496626.6 1141365.8 1648845.9 954163.9 712641.8 1078567.1 1007820.1 1069340.9 1011394.9 1372970.7 432017.3 773807.8 1410011.2 2093198.7 1193462.7 1042282.5 1654545.7 459861.2 1169341.3 1004767.4 882745.2 922553.8 1131918.2 1640426.2 1565270.2 738018.8 451576.8 1952671.6 1601688.5 978785.1 846027.7 1119810.8 1637449.8 840068.6 944421.8 1147764.2 1510258.8 1700613.8 739665.3 1605242.1 2140504 1908048.9 1064561.9 1191266.2 1557243.2 825977.1 661337 1117722.6 1018028.3 1702080.5 1698582.2 1169724.7 1187573.1 671690.2 536291.5 1272079.9 815775.7 1518206 460320.8 1155892.2 1606972.2 974609.4 1453345 1302936.5 968885.6 872446.7 937527 1451241.9 856047.3 2089222.6 928610.8 1818740.6 1446077.8 1010011.7 1600865.1 967654.6 1721309.5 857998.6 1437686.8 1762983.3 2372465.1 1603387.3 1357780.6 1506791.9 1205502.2 1118254.2 1608095.2 1794961.8 2152211.5 1334353.1 2183264.1 2530269.2 958349 1174744.8 1214118.1 821830.9 653555.2 1145686.4 676975.5 1598386.7 1337281.5 933680.5 722857.3 746960.5 1173480.2 1288069.9 1154017.2 1141507.9 1528763.4 1395093.8 1496994.5 1324938.9 1926497.4 1989801.6 1419283.6 1555403.6 490781.9 985346.7 1183110.2 1535037.2 1604820.7 1576528.5 1673718.1 1515191.1 2081983.3 1439771.2 1168654.1 1598882.9 629715.9 1590147.4 961310.7 1022909.5 1042534.9 1619593.6 2106445.9 1299910.4 955975.1 110.0601_204.6 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 110.0601 204.6 3;3;3;3 110.064_84.4 0 0 0 0 0 0 6022450.1 0 0 1989142.7 0 0 178780.2 0 0 0 133391 0 0 0 0 66037.7 0 0 0 0 0 0 0 1065145.9 0 253609.6 0 0 0 2134730.8 308653.6 766891.3 0 0 0 0 412569 0 403979 326128.6 0 6570579.5 2766221.4 0 0 0 0 0 0 0 0 0 0 667628.5 0 0 0 0 779012.7 0 0 0 878436.1 8890137.4 4528526.7 2038628.8 0 1121901.4 0 0 0 0 0 3386489.7 0 775582.9 1442954.9 355374.8 399242.4 4332990.4 220487.1 401003.4 517870.7 141383.5 611148.7 0 1312370.2 696747.4 600871.1 0 0 90382 0 333688.9 520872.1 0 0 795042 0 1763741.2 527444.2 88812.5 223671.4 1006143.1 4348935.4 0 3105943 598309.7 534100.1 0 361984.4 0 0 771947.6 669576.2 0 0 0 381917.9 0 1580979.8 8175603.2 0 536126.5 956759 1872089.2 3536872.9 0 266082.4 423304.4 273524 0 0 654513.6 5971140 108878.4 348965.7 23556.4 5892035.9 613722.8 1499882.2 0 2118485 1064044 1411446.6 0 0 0 0 1211889.1 0 0 0 0 1103414.8 1214769.4 919877.2 0 827519.7 0 0 1120960.3 1037616.2 1289757.5 844532.7 0 0 0 14074166 1002709.9 1028263.6 1376342.1 892288.4 3109982.9 1166341.2 929189.9 985129.4 1198373.2 942598.7 921925.2 0 0 934819.6 1028729.8 983470.7 1166321.7 967558.9 1307702.5 982496.8 1214508.2 1051994.3 0 874402.9 1093380.4 803855.4 275594.3 1061101.9 2392507.4 8618993.6 583184.7 1827363.5 0 1097099.9 562982.3 893878.8 0 889355.1 2513131 0 2814020 4133454.1 661959.9 611471.3 1104175.1 994910.4 2123139.7 573183.1 0 598577.6 1560515.5 583170.9 802860.5 267733.5 0 363809.2 888779.7 198771.1 0 0 271121.4 1034312.1 1175347.4 0 1255697.4 562397.2 1567747.5 1936930.5 0 0 3874653 2371410.1 110.064_84.4 - - - - - 110.064 84.4 4 110.0713_87.3 132912483.3 258129927.7 166224775.7 158973162.7 256762509.9 256460779.5 315783871.4 281223795.4 316632017.6 240314037.6 289023615.8 268714492.2 211429340 226322485.1 343277696.9 199909100.6 205536323.9 281142517 240288424.3 293644487.3 254806962.3 295851991.1 274454569.3 216831128.2 246719616.7 161591153 182315253.4 237227195 431637658.4 345170019.4 232900722.8 325667183.2 175415319.2 162575291.8 287572352 177940109.7 217428160.5 244228568.1 365646019.8 237095794.6 162978639.2 266656026.5 341439460.7 266624466.5 254358759.9 327266180.5 287915589.4 325970124.4 158484893.4 142696730.8 367549135.8 486901029.8 389734509.8 388283225.8 187077138.2 220934373.7 180106284.5 196402076.6 242240841.2 254967247.2 296474908.6 292057713.6 271872869.6 185082863.4 351117760.2 282877155.3 321596543 181218557.9 292844510.4 285508626.6 222410835.8 240053361 215042237 259424833.2 305960334.3 353404225.6 209443558 286741845.9 241780863.8 329274894.6 231628150.7 339841823.8 346323221.5 265937206.7 230624536.2 290730797.2 192250980.4 207592953.1 254729137.8 161398039.1 281038650.8 156899435.8 237361661.9 219007085.9 249578937.8 238891403.3 266473141.7 177320830.1 150450306.2 408767860.4 388717428 217026247.6 231873092.4 259294644.8 211602826.9 196654264.8 252267216.3 204714748.5 251689325.6 338709049.4 291890124.2 225728126.5 300120044.4 278767733.8 278156732.5 212343319.4 240928726.3 195778918.2 203281946.2 246111027.7 213197120 253077116.5 230799834.2 206445865.9 255607087.1 243297712 326707743.4 226114729.5 205506802.5 268522807 250187649.7 268681060.7 265749070 245694792.8 234354663 241349281.4 224168418 345050642 256026371.8 243044573.7 231240611 222744676 218332328.2 206055927.4 264243925.4 361481547.3 290500988.6 381093766.9 641218927.6 402874026.5 427460630.3 69849208.1 251719337.7 168743841.2 247910995.9 201918715 194915462.8 165453651.8 150229937.1 294344237 269919583.1 292346047.7 170970677.8 167088943.2 218054800.5 312886421.9 203694512.5 309369682.2 262287867.5 258257540.7 194305082.9 258201226.7 237620735.4 401947415.6 102579071.1 235059095.1 259286793.6 305172008.3 256704500.2 350239173.4 321009074.5 240254888.9 277699694.9 240731304.9 266877999.4 232360249.9 261565503.8 220940897.3 277064093.5 297285094.4 243870257.3 211957088.1 259090740 270237826.9 239761618.3 260394269.3 328042683.3 207066712.1 382687943.8 435606148.1 224739853.3 238124997 309870223.3 211030259.4 265124045.1 321815808.8 369572567.8 372818100.7 271332502.4 229019763.6 234407513.8 253856329.3 285599676.4 342013251.2 266145314.9 289087109.3 291136162.2 231677352.3 187571548.9 282472388.9 267788983.4 421966136 284340386.2 304648493.4 256431131.7 350070163.1 278585739.6 227021483.7 159050983.4 256993319.5 264169699.7 243355198.3 158431368.9 135079066.1 301236834.4 222084673.7 207418439.4 260186096.5 206972977 299512611.6 251648371.1 242058796.4 180023989.9 125459608.2 109925602.8 197671183.2 184605660.8 110.0713_87.3 C10133 Brunfelsamidine M+H Unique NA 110.0713 87.3 2 110.0785_84.5 0 0 0 0 0 0 2538505.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2316774.8 0 0 0 0 0 0 544968.7 0 0 0 0 0 0 385957.1 0 0 0 0 0 638823.5 0 0 0 0 2857231.6 0 0 0 0 0 0 0 0 493390 0 0 0 0 0 0 0 0 0 0 0 0 1633845.6 4781972.9 3097078.5 0 1097951.9 1643039.2 0 0 1024602.1 0 876147.3 0 945798.9 1077167.1 841808.8 680218.8 1050219.7 643251.3 574997.8 764211.7 394589.8 0 0 0 749910 912716.5 0 0 0 0 0 0 0 0 0 0 0 707965 425359.2 1056832 1545837.2 1578374.4 0 0 0 711246.8 0 3773523.7 0 0 0 0 760218.1 0 0 1309044.1 0 1965376.7 443045.7 0 3695157.9 1136417.8 965458.9 710589.5 0 708398.6 0 513114.5 0 684730.8 844518.4 847003.9 257033.6 0 711323.4 899442.5 0 0 0 1768758.7 775254.1 0 0 0 0 0 663280.8 631545.3 0 0 0 0 907831 0 0 735918.3 0 773405.6 784136.1 0 685060.4 4784691.7 0 0 0 0 0 919583.9 3628928.7 792972.6 1609237 806193.4 472867.1 709452 0 2567438.5 0 0 0 1313063 926314.3 708557.1 0 0 1976305.3 698759.9 1022837.4 719399 0 797111.9 0 721123 0 2968511.2 0 709684.6 1153696.1 1628093.3 1466202.7 2396627.1 716420.2 653413.5 0 0 0 0 683451.4 926905.4 933252.1 849874.3 2260856.4 741085 0 714745.6 0 0 1028883.6 892486.3 5530199.5 573884.6 692331.6 2074929.7 817897 622517.3 0 0 532344.6 665551.8 882485.3 616647.2 963587.1 951920.8 0 2374572 0 0 691524.6 546918.4 110.0785_84.5 C02691;C08309;C11147 Heteropyrithiamine;1-(4-Amino-2-methylpyrimidin-5-yl)methylpyridinium;NN-Dimethyl-5-methoxytryptamine;O-Methylbufotenine;Methoxybufotenin;5-Methoxy-NN-dimethyltryptamine;3-2-(NN-Dimethylamino)ethyl-5-methoxy-indole;Fluoromethane;Methyl fluoride M+H+NH4;M+2H;2M+ACN+H Multiple NA;InChIKey=ZSTKHSQDNIGFLM-UHFFFAOYSA-N;NA 110.0785 84.5 4;4;4 110.0925_84.3 0 0 0 0 0 0 781623.8 0 0 0 0 0 0 0 0 0 0 424538.6 0 0 0 0 428438 0 0 0 0 0 0 0 0 686488 0 0 0 0 342938.2 542776.1 0 0 0 0 672279.6 0 0 500380.3 0 441086 915202.2 0 0 0 0 0 0 0 357183.2 0 0 0 755887.8 0 0 0 860160.1 0 0 0 0 1175673.6 409502.5 1481139.4 0 449818 0 0 0 446807.5 0 751226.7 0 786220 557859.3 532207.8 380500.9 1008766.3 457528.8 371152.7 608827.1 285527 0 0 0 523557.9 580812.4 0 0 365681.1 0 0 0 0 0 0 0 396094.1 1092800.1 449333.6 773724.8 934517.6 925364.9 587333.8 1550629 0 720569.6 994721.4 582096.7 431941.3 0 0 430472.1 560994.4 0 0 564457.7 491966.8 1344220.3 573476.2 0 544623 594932.6 567590.9 570016.1 0 470579.1 420581.2 446866.7 0 698262.4 471607 632477.8 486287.6 0 435285.1 552704.9 0 0 0 1473805.8 269963 0 0 608353.5 0 0 382815.2 175617.1 0 0 0 723770 773696.1 409601.8 0 550109 0 538772.6 788165.4 787412.2 635571 394410.6 0 1803171.4 0 0 265769.8 820939.8 1009973.3 565605.8 785202.7 384110.5 473547.9 535638.9 0 589490.8 0 0 0 590284.8 676248.8 673281.3 0 0 521715.8 676628.3 735568.1 694561.5 0 655795.5 0 354833.6 610801.5 624095.1 0 525837.2 698929.4 1344692.1 972187.5 743975 501530.2 593056.8 0 0 0 0 742606 926973.3 778996.5 613800.5 791461.3 727742.6 1902459.8 606996.2 0 0 748649.7 437663.5 415424.1 378816.9 503907.6 472100 545904.6 297063.7 0 0 344596 422136.4 596285.9 393193.9 610531.8 498711.6 571791.1 313238.6 0 0 441843.1 387730 110.0925_84.3 - - - - - 110.0925 84.3 4 110.1046_17 0 0 231991.9 349319.5 139937.6 1234350.8 355334.6 297344.3 1589411.2 756544.2 1186550.7 1151086.8 234244.2 0 237632.4 174103.6 193300.8 161648.2 197062.8 413908.9 529169.4 217218.8 412093.8 352928.1 434206.7 0 0 1023536.6 195066.2 1186.2 697143.1 908626.4 455311.9 927698.6 0 483246 337123.4 507158.3 323642.2 243774.8 311831.8 697440.1 1317612.1 820657 766804.9 727940.8 223584.8 587759 121699.6 0 0 0 0 0 0 473196.5 258301.9 753901.5 570351.1 0 291705.4 317804.9 0 236072.9 261024.2 0 0 0 760874 463675.4 325176.8 261409.1 711167.6 288844.8 0 0 0 417480.6 1745225.8 244165.8 163005.3 727793.2 722415.8 371017.4 392717.1 309951 403833.5 302576.2 1039353.6 655860.9 0 357930.7 0 235132.8 299718.6 0 0 0 0 0 0 0 0 496193.9 1006973.9 387224.9 262947.7 328875.4 373639.7 276301.1 588499.6 442335.6 0 0 290208.5 533208 326197.6 754928.8 0 1507056.1 348447 438676 1578213 0 157747.8 943947.5 188542.5 942094.2 0 239856.5 172282.2 414279.6 132653.9 0 299642.3 129150.6 552528.1 281747 0 116561.3 197062.8 456776.4 0 867832.3 321752.8 0 0 0 0 0 0 226597.4 1097744.8 0 274703.3 390968.5 1159029 178070.1 0 322250.8 619995 252961.1 319283.7 677784.8 238082.7 0 181907.6 582266.4 2034309.9 345231.1 409842.5 0 0 0 0 168275.9 340802.1 481047.9 360147.2 753360.6 1361775.6 259953.1 409751.9 0 556612.2 323528.3 0 0 656989.2 525744.8 173967.1 0 0 237597.8 302583.6 0 278528.6 0 466824.1 0 0 0 188539.8 0 506584.5 1333303.2 725542.7 0 196818 383807.8 245327.8 1105193 0 0 303752.4 413683.5 654434.4 294404.5 490360.9 604730.5 864476.1 359243.5 187507.9 0 453073.5 222875.9 313553 73633.7 363466.6 552355.1 1297575.3 676746.6 362446.4 0 100986.9 241905.8 469761.4 165202.2 85815.7 81517.4 1383718.6 313165.8 370770.9 0 0 1346346.7 300936.3 110.1046_17 - - - - - 110.1046 17 4 110.5185_130.9 23647335.2 4970421.8 1548141 4241215.2 6422756.6 5210373.6 4240330.8 8127171.9 3263746.5 5397100.9 4891687.2 1413618.1 2220196.9 3676796.9 3070973.5 2888465.4 1153769.8 2113858.9 1207725.9 3866009.3 3394474.3 1978734.9 1604201.9 2725503.8 4280372.4 3453253.8 1448871.4 4419050.8 2230560.3 622798.3 3424382.4 1088430.5 1724072.4 1718973.1 2981519.8 1239379.3 4623472.6 1827048.3 1394226.3 2383432.9 1146998.7 7523712.7 2019989.9 3959141.8 2772320.1 1495060.7 2132649.5 740660.3 944926.7 1976717.7 440824.2 2032480.3 4307220.7 0 1821332.6 3558642.8 1081372.5 1730294.2 1146950.1 16722200.9 5795116 2327483.2 2771009.1 2290029.3 2300738.6 8117026.8 7775100.6 12435476.2 4935527.3 2958351.5 1232535.7 2291285.1 807267.3 2317204 0 609624.8 11149620.3 988785.2 4127519 2802432.8 3154994.1 8961543.7 5031700.9 1751560 651822.9 1139359.2 1550051.4 2082035.6 539644.1 822539.1 6824698.1 1201839.3 4280677.6 860406.7 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662508.9 583563.6 357137.6 1237355.4 416232.9 591281.6 550191.8 543788 409052.7 454036.3 580541.4 674925.3 587626.3 522557.6 2217841.3 537283.5 599257.7 645966.2 720554.9 544233.2 492249.2 526860.2 801489.2 829159.9 941589.8 971851 469854 586999.4 588856.3 1027643.3 657917 390931.1 435212.8 581463.3 669611.6 800904.9 501993 593083.7 385690.8 641750.5 787780.1 557308.9 1079725.8 339305.3 567454.2 621967.9 627777 652541.9 733166.3 1208748.8 1076650.1 499445 816243.9 738886.1 837178.2 738901.1 722818.2 718620.8 900747.8 702220 735483.1 821916.5 766109.1 871612 776867.3 870679.5 700591.8 633515 700344.1 246538.3 656147.7 699615.2 823172.3 1066663.4 1803639 515307.8 455096.7 452624.1 511426.6 750636.8 603550.3 920736.6 925173.8 691576.3 731828.3 842836.2 778563.1 758426.9 667155.1 935900 782996.7 719909.3 776438.9 623921.2 724502.4 739677.5 876753.5 619784.2 808011.1 717982.5 843113.2 626104.4 640232.3 636114.2 638258.9 569824.7 682900.8 727835.6 613410 898014.1 766122.3 2464274.3 560059.8 694144.3 625285.3 861806.5 565139 682868 468596.4 544371 557213.4 467259.1 619927 502265.8 110.5186_19.1 - - - - - 110.5186 19.1 4 110.521_288.1 53694738.1 57695273.6 8797813.4 3414136.6 62975947 28902589.8 0 0 112519425.4 43869890 174064946 0 28797121.2 0 101105111.7 0 23870236.9 0 71159940.9 0 37230084.4 0 7443255.2 0 41975420 0 7465917.7 44832327.2 8221730.1 0 11303342.1 0 6219941.9 8873836 0 0 4172682.9 6759449.7 9760167.9 6920721.7 0 45575953.1 66711687 22064064.9 3215688.3 1505603.7 0 2996020.9 0 1295987.7 0 9874562.4 78910459.1 16395112.1 11574415.4 20667400 12002552.6 56093171.7 0 127397356.6 12774606.4 0 17337993.4 16910362.8 0 47092155.9 0 30281302.7 0 326533.6 5563582.7 7152616.7 19483601.4 181094241 47042650.8 69294027.7 11772384 0 4852579.9 2496525.1 81752716.7 55064155.9 5920019.6 4661048.7 4415901.1 9958839.8 24205663.7 45260216.5 0 0 0 47130271.9 30079461.1 44323.5 6800793 39974460.8 51936644.2 3669415.9 0 11184900.2 7660298 8917357.1 4078318.5 41276981.6 21318560.4 7884415.2 59852206 11300599.1 15031787.9 14135630.8 81473818.8 4044549.2 100767723.3 8380653.2 38485842.5 6164696.6 9592827.6 13611800.4 20288394.4 11370061.8 12050490.7 7537112.7 103218974.8 0 8159837.8 0 46446857.6 3765743.1 10056065.6 29162311.2 11971954 11035404.4 5476235.5 16797249 5675678.1 6165435.2 6529551.7 6862413.9 33423221.2 7934697.3 51182072 8116153.3 11981532.6 9576664.2 5379371 20323411.5 223441621.9 9405356.1 5052452.2 20621617.5 95817851.5 7191860.8 50768573.1 7787714.8 20979576.9 7229806.6 0 10076420.8 222912112.4 51502566.8 10201188.2 8440475.1 13032204.2 6196395 8413250.7 26637911.2 6353623.9 8556899.7 0 5842119.3 6834863.1 11719406.5 0 96993571 5176841.2 5671279.1 0 91803048.3 5957519.9 6950766.1 10218552.1 6111322.2 5459766.1 7885950 7865678.5 6601170.4 30459617.7 58530668.6 20439691.5 22592576.2 7144458.8 5959046.1 7602833.5 41382569.7 7463930.5 53411568.1 5315575.8 19826946.3 6611926.3 0 7844935.4 9290173.9 6811094.4 14496109.8 7237477.4 7068591.6 62650913.4 31969380.2 10116706 7030930.6 13403877.7 11385858.3 170307865.8 19012632.3 16971999.9 98146698 14137189.5 18927597.2 10932723.1 12125511.4 7745434.5 13086318.8 29238773.4 9659630.7 8430915.6 9811229.7 6541245.6 10839757.4 7226312.8 0 59932282.2 0 8468909.2 122655994.6 32531163.2 8333203.9 11319381.4 0 13127956.7 8229047.1 12875070.3 12593608.1 18704363.1 7102225.3 12589065.2 7756917.6 7882267.8 110.521_288.1 C06206 Benzoyl phosphate M+H+NH4 Unique NA 110.521 288.1 4 110.5213_233.4 91999842 16599016.9 34992547.4 8982534.5 28847371.6 21274021.9 23453650.1 8794147.7 61787449.3 98838261.1 99458529.3 20134016.9 0 0 35862514.6 38935691.6 0 297450311.2 41765574.3 27544087.1 11316857.5 32819182.3 16586534.2 14579348.3 47787537.3 13400903.5 10695538 29940869.7 69218664.7 5885242.8 9838790.8 16204644.3 6551175.8 4974952.6 181951384 15732608.6 18740941.2 6278103.8 25234793.6 29982514.5 20201089 48963807 6008330.4 26983052.6 16941308.2 12080280.1 7039221.9 4668309.5 7603681.3 12450476.2 12260555.7 8575739.4 104809997.4 17362453.5 0 0 0 54983768.5 3464504.6 43868856.2 19265997.1 11287674.5 30243818.4 47234382.7 2389462 16676580.8 3772996.2 0 46096181 411789.9 79810278.4 8092066.3 74685487.8 7082676.7 31056186.4 23628215.4 9579966.3 13691359.3 42584899 39399420.3 448292.2 9348498.2 6671432.5 0 3420704 6546514.8 17919607.8 68385370.2 2759728.3 4179920.7 211514344.8 71065704.7 29411058.6 3065484.5 4613864.6 43539712.3 226017110.4 7142996.6 3259434 16619673.6 169645.5 69308904.1 0 115794128.1 33407827.4 10712923.3 17220622 5384541 37377377.8 92900187.5 81772761 8373822.1 48624269.3 104418377.9 9268818.4 2180978.9 41522571 2247859.2 16104360.7 5947705.5 3485347.4 8609280.9 166928093.7 9516775.1 2981908.1 166264710.9 1730479.6 0 2647206.7 23971823.6 602851.9 0 9662025.8 37573721.3 1776858.3 1083243.2 8255245.4 23833175.2 162850189.6 4000947.1 73325495.7 6341924.5 17419869.3 404926.3 115000.3 0 7645247.5 20951677.8 300716.2 31031815 145351436 0 125461379.7 0 158270232.7 3038095.7 53210195.3 0 100157019.2 18595465.4 0 0 35418883.3 0 0 18657134.9 44474114.7 0 33927640.1 20530542.8 0 166787787.3 11783051.1 136722723.4 0 0 0 80767381.8 1805655.7 6438488.3 0 0 0 99724507.9 3767242.1 0 65777546.6 97215605.9 14742878.2 10397753.7 0 1802783.2 0 50655225 0 68574843.5 33431759.6 31228513.7 0 103206615.6 12285339.7 20488273.6 7869912.1 27949246.7 10749586.2 10759092.9 59796876.5 32792743 14754796.3 13087852 14027331.5 13687121.6 264580727.3 16476674.2 14697160.8 17936754.2 63954384.3 11908187 20585811.8 8975725.8 10355050.4 110731191.3 29656846.7 12799014.3 12351433.7 9279457.6 16093698.6 13172313 18799019.7 22218910 24526907 10304286.9 8537945.4 126849285.7 58678680.6 11405241.1 11809221.6 9214417.2 12352588.6 15403467.7 10760897.5 62696731.9 8232145.1 14001407.3 12455470 9251425.5 9140019.9 110.5213_233.4 C06206 Benzoyl phosphate M+H+NH4 Unique NA 110.5213 233.4 4 110.5414_126.2 4633007.2 9784264.2 6659538.4 7225976.6 5330340.1 5086519 5083959.8 4990885.3 5270116.6 3580620.1 2996070.5 4324246.4 4224197.8 4601265.6 3413261.8 3623047.3 2771107.4 3571510.8 3755330 4165659.8 3752688.7 4871435.9 4047836.1 4903172.7 4292186 8465758.9 6111706 3941377.6 2798438.7 3712654.5 4558172.4 3385958.7 2812687.9 3819990.6 5968155.6 4539169.1 4281204.8 4872410.1 3001874.4 3619818.6 5032905.4 2753217.3 2281675.3 3793980.4 5001670.4 4873292.5 4418343.3 4197435.1 5849539.9 6463201.7 8356668.2 7744219.7 9089664.3 8506409.9 4051107.1 4280293.5 4358753.2 3951199 4163769.2 3923281.2 3953532.1 4629759.2 3844964.5 4775828.9 3448425.9 4314894.9 4604960.9 4630163.1 3594530.1 3921375.6 2755966.2 4736985.5 4360613.8 4405040.2 6201019.9 9841656.5 3870732.3 4222345.2 4548829.1 4154287.3 4405928.4 3650275.4 4907302.1 4139012.2 4137698.7 4294130.4 3633634.5 3202880.6 4440296.8 4232042 4168132.4 3476514.4 3992034.6 3808338.3 4488464.1 5075422.1 5287869.6 6732634.9 7206816.1 9285422 10741753.2 5459200.1 7553926.2 4115754.6 4369997.8 5521712.4 4521934.2 4226055 2558996 2015406.7 2460291.5 3519465.8 3848771 4696939.5 2956166.6 4699375.4 4187945.9 4446614.7 4212312.5 4528244.1 4583524.4 5452474.6 4786533.9 6317076.8 4618036.3 4823936.9 4344392.9 4054245.6 3959346.6 1979169.9 3452664.5 4264609.1 3944667.1 4703205 4179480.6 3258615.1 4470427.9 4691109.4 3994769.9 4051084.7 4229066.4 4133980.4 4625765.8 3844357.6 3963447 5253175.7 8090942 7398166.8 8071095.5 8735010.1 7354688.8 3988707.2 3776322.4 4170998.8 3873707.2 4612091.5 3700160.8 4747826.5 3954315.1 3731814.7 3513246.6 3664952.5 4256978.4 3014030.2 3772552.7 3853553.3 3146680.5 4699018.7 5354414.9 4526061.2 3861575.3 4438417 3829662.8 10890328 5407781.9 3649578.9 3400621.3 4249358.4 4821566.4 4019234.1 4822358.6 4933852.7 4502184.1 5204318.6 4847324.9 5202799.4 4517553.5 3751955.4 4227046.2 3770919.4 3340778.1 4358711.1 3736450.8 3683121.4 4227110 3876191.8 6905979.6 5054187.6 8655308 6048600.5 6503734.3 8809152.2 2978195.8 4209575.9 4643347.6 2715893 4080553.3 3235907.3 3519672.5 3554770.3 4091748 3728562.5 3457666.6 4960013.6 4186040 4798610.1 4996680.4 4713172.7 4319236.8 5117315.9 4856512.9 4867360.3 7136875.6 7767933.3 1870013.5 4350905.5 5310526.2 3991764.3 5288355.2 2504283.9 3667800.7 5324302.4 3992713.9 4526284.8 4529915.3 5101500 4404810.4 4327305.3 4714808.2 2254941.7 5016514.7 1674952.2 3276953.8 6854706.2 6558373.9 7221822.6 5339067.9 110.5414_126.2 C01419;C07928;C18419 Cys-Gly;L-Cysteinylglycine;Chlorphenesin;Oxamyl M+ACN+2H;M+H+NH4;M+2H Multiple InChIKey=ZUKPVRWZDMRIEO-VKHMYHEASA-N;InChIKey=MXOAEAUPQDYUQM-UHFFFAOYSA-N;NA 110.5414 126.2 4;4;4 110.9988_90.5 2253604.3 3583256.4 1138628.2 1109233 1412679.8 618491.3 2273521.4 5081059.8 1916111.9 1744434.4 1766122.9 2372024.2 1724054.8 1590335.9 1465751.8 1423692 1173717.8 1138358.6 1391021.7 1093071.4 1171131.4 953610.5 792113.6 1132562.7 870931.9 740030.2 0 279438.8 477866 335458.6 608440.9 358337.4 388370.5 386949 379854.2 340590.5 548749.1 430226.2 473973.4 711753.3 700364 519334.9 562483 862656.6 711755.6 659034.4 850737 700817.7 188908.6 0 0 0 0 0 0 734379.8 785504.1 796946 801465.3 860821.2 806119.2 835819.4 842222.5 838830.3 914187.9 801649.2 874682.4 856365.3 0 832182.7 882440 905035.7 841099.6 892837.7 0 8926717 0 761005.9 790141.9 791879.1 873461 860680.1 846553.8 837311.7 815143.6 866182.6 849557 853803 819500.8 865331.7 875221 920468.8 952149.9 903528.3 906055.2 953791.7 900154.2 815076.6 0 0 0 0 0 29092.3 514745.4 770816.4 779299.4 1134961.4 1087284.7 1173365 1181863.3 1267156.4 1711604.4 921222.5 1142182.2 1002763 1155392.1 1181696.8 1288264.2 1126525.7 920754.4 1171008.6 1101673.6 540930.2 549652.7 865423.4 1066125.9 1281811.5 1167020.7 1014417.2 1080502.4 920877.2 1010707.5 1007686.8 714336 715135.5 763589.4 1117137.2 735726.5 924412.2 1058692.4 1230923 1867882.6 1049824.4 849047.3 1081249.9 0 0 0 0 0 117234.3 645821.2 1274220.8 0 1190520.3 1157076.9 1467570.6 1247135 915354.1 939250.3 1125530 847974.6 1230047.4 1136785.4 827320.6 1406226.4 1225270.7 1067637.3 1018504.5 1050300.8 1241871.3 1320911.3 0 670445.2 1235274.3 957479.4 981180.2 1127556.9 720055.2 932303.9 940600.6 1274504.4 944956.9 1057921.8 940205.4 1043600.7 1087715.5 1075456 1062281.7 1198726.9 1199288.7 1033454 1117854.9 978279.6 1026631.9 384898.3 0 0 0 0 0 445621.1 789185.2 1174299.7 1068457.1 901810.9 1266150.4 1326100.1 1340283 1208325.7 1063319.3 2570960.5 1327944.4 1164487.5 1184717.9 2061419.2 1467277.3 1533811.6 1634652.8 1210667.2 1518253.3 0 0 284982.1 988376.3 648290.7 889473.6 814596.7 848720.4 720363.9 751963.8 952411.1 927156.8 365025.4 868678.4 880521.9 1086914.7 837772.2 618383.6 744433.8 446299.8 876496.3 503902.3 470015.4 596367.5 621634.5 110.9988_90.5 - - - - - 110.9988 90.5 4 111.0095_98.1 4307208.6 11492232.2 10241393.8 9343296.7 3996967.7 3251556.5 4523521.9 3185972.7 2814044.2 2015014.4 2918092.3 2643405.1 1370700.6 1594920.4 4334252.3 1818199.5 2808125 2753664.8 2282388 3098938.1 3035875.8 2881839.6 2549788.5 3306080.9 2395826.9 13993422.1 12907831.3 1867253.8 3360994.9 2919764 3736748.6 2093368.4 3536289.1 3273607.9 4172623.6 3520493.5 4315789.6 3733353.9 4562007.8 2750779.8 4037667 2832859.9 4005622.1 3618214.2 3740191.6 4672389.2 4942205.1 4408071.8 8298839.8 7807219.5 18287558.3 17127786 15215236.8 15095322.8 2990275.6 2984555.5 3455634.5 3882325.8 2683645.4 2956011.8 3719923.7 3114746.3 3472185.7 3622103.7 4403273.8 3796884.2 3221360.4 2740057.6 3625072.7 3949411.9 2413685.7 2841733.4 3284659.3 3190621.6 12966405.3 12746048.3 2918989.7 4375544.1 3362299.9 3192611.3 3021395.3 4697711.4 4463830.5 3424374.2 3170728.7 3111741.9 2836878.7 3046556.2 2991115.1 2433322.1 3353163.2 3006540.9 2726935.4 2536951.4 3532507.7 3407951.2 2712113.9 7407552.3 7027474.5 12706195.9 15506798.2 8400170.3 8536869.4 2941854.6 2477366.9 2850769.5 2900555.1 2823132.5 3091904.6 3806906.9 3777996.6 5057344.9 4069589.7 3384297 3808309.1 2977907.9 3494067.5 2410907.3 2909977.8 2740672.2 3783778.7 3888176.7 3040533.3 8197849.4 3937525 3157895.7 4299263.9 3707120.8 3562795.2 3368096.4 2332956.8 2792203.8 3243820.3 3817448.8 2276813.6 2808947 2954896 4539921.3 3370127.5 3701808.8 3567045.9 3113124.6 3918775 3227399.9 3723219 4470576.6 14722840.3 12924494.3 20252581.3 11419810.8 13523310.6 1719760.5 2039856.5 2980174.9 3494271.7 2292757.4 1506081.8 3499277.3 1894521.1 3480632.3 3471639.6 3958962.2 2639207.8 2566942.5 3285870 5696854.8 3310135.8 2974388.8 4441935.1 3239064.6 3693070.4 4462231 3038440.1 16987119.6 2605106.3 3243950.3 3743859.5 4234304.9 4057460.3 5687573.4 5412894.7 3531114.9 2823336 3321792.3 3507547.3 3221795.9 3394024.4 2476149.7 4833920.3 2793740.4 3796306.2 4086634.1 3901884.3 3445365.4 3171384 3277809.5 12489207.3 4874353.5 16069990.4 18085693.4 10536288.4 10499489.2 3994421.5 3049323.6 4310240 4741659.9 3913237.2 3375813 3772978.3 3115066.3 4164493.2 4447839.5 559471.7 3430293.7 4195788.3 4561114.9 3840187.4 4381108.7 2391309.5 3092507.9 3289631.3 4318743.6 15313697.7 14312453.7 4142562.4 4031426.9 3196317.4 3405300.4 2641421.4 3092293.6 3203390 2024970 2638390.7 3128852.7 3052070.5 2468604.5 3672589.1 4378911.4 2496919.9 1939839.4 2044578.3 2462141.4 2763983.1 5479744.5 5104659.3 7445220.9 2455057.6 111.0095_98.1 C00026;C03716;C05406;C06030;C06316 2-Oxoglutarate;Oxoglutaric acid;2-Ketoglutaric acid;alpha-Ketoglutaric acid;Oxaloacetate 4-methyl ester;5-Hydroxy-24-dioxopentanoate;Methyloxaloacetate;Dehydro-D-arabinono-14-lactone;(5R)-34-Dihydroxy-5-(hydroxymethyl)furan-2(5H)-one M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple InChIKey=KPGXRSRHYNQIFN-UHFFFAOYSA-N;NA;NA;NA;NA 111.0095 98.1 4;4;4;4;4 111.0125_93.2 0 7921195.8 4674838.3 2829856 2631856.6 2256559.1 0 0 1476887.7 2708202.3 2263174.2 1870393.9 1402127 1400735.6 0 1221263.4 1991981.4 2286798.6 1810119.3 1871603.8 1092987.2 61237.9 917729.9 0 2212288.1 0 2252322.7 0 1708536.9 1846423.8 450476.7 0 2377538.9 1515253.3 1234856.9 1720301.7 0 0 0 1409032.5 1823162.2 2474729.4 0 0 1687709.5 0 0 0 0 2350661.4 3500632 4036071.4 8507535.4 8740476 0 0 1561125.1 0 1375784 0 0 0 1423409.2 0 0 1568010.5 0 1342396.6 0 1563361.2 0 1575621.5 1622329.8 1594649 3762191.9 4781887.5 912216.3 0 1563030.3 1502757.3 1785140.5 0 1794064.9 1734277.2 1543232.2 0 1450031.7 0 1683791.9 1119833.1 0 0 0 1327512.1 1732346.6 1708539.8 1354486.3 1969886.2 1741022.7 2967801.4 0 1966037.1 1893584.9 0 1474666 0 1719877.6 1328104.9 1295557 1645114.1 1726214.2 0 1827490.5 1777391.7 1818432.4 1770058.7 1319338.4 1376100.5 1931246.9 1582204.7 0 0 1827468 2218996.2 0 1372806 1505957.3 0 1800726.1 1690316.2 1218942.4 1848372.4 1835779.4 0 969299.1 1122723.3 2032536.1 1683433 0 2249859.6 1560269.9 1488827.4 0 1366327.5 0 1947072 4947452.5 5665585.4 11496311.5 8835957.9 0 346917.6 1545252.1 0 0 0 892428.9 0 1700340.6 0 0 0 2525168 1270501.9 0 0 0 1502270.2 0 2082997.8 1626351.8 1161638.3 1472171.1 0 0 2129032.6 1469990.4 0 2246264.8 0 0 2134266.7 0 1912621.4 1700969.4 1940209 1399249.1 1301994.7 2086754.8 1950620.4 1645635.4 0 0 2194583.3 0 1787173.4 0 1335202.9 4039764.7 4812302.3 2342887.5 2479032.6 1009550.6 884892.3 1586066.7 0 0 0 1524073.2 0 1168470.7 0 3249016 2129680.3 0 1106277.8 0 0 2162476 1426196.6 1665307.8 0 4449873.2 4570379.4 0 0 1567598.5 0 2002747.9 363092.6 0 0 428286.1 2900744.1 0 0 2553437.5 1070063 0 1133200.6 0 0 2137417.2 2472438.8 0 2151802.2 0 111.0125_93.2 - - - - - 111.0125 93.2 4 111.0175_238.6 1096694.1 5959929.9 4125556.4 4860563.5 1755136.3 906836.1 3636491.6 2415005.6 945095.9 0 967685.1 1515227.4 2623278.7 2071172.8 1306617.3 1572095.2 1746885.2 0 1487891.9 1441386 2432584.9 1586031.6 1504585.4 0 0 3620612.8 3423397.8 2099467 974308 1134401.9 1451488.2 1876337.8 1995426.1 1576877.4 743635.7 2555717.3 1719536.3 2788363.8 1081658 2937645.1 1737429.7 1200163.8 1583425 1221304.2 1530406 0 1752858.2 2272528.3 2012693.6 1124189.3 3208050.3 969128.2 1871942.3 5815481.7 1165719.3 0 1455067.4 920368.4 1633909.8 0 0 1874264.2 1142781.7 849052 1428128.9 1468828.7 1517698.3 682668.3 1184855.1 1224931.2 2986983 1203986 1746867.6 683857.9 3535171.9 2846641.3 1606042.5 1679232.9 1062367.7 2037023.2 1703696.9 0 0 2271602.3 2438570.6 1450354.3 1620437 1279827 1952054.5 2665126.2 1628698.5 2731154.1 4101386.7 2520864.5 1215352.8 2059018.4 710094.8 4230285.4 2479173.9 2882317.4 4626744.3 3541544.8 1634293.9 1434898.1 1873491.7 4107161.8 2673891.1 1607610.2 2194016.3 3930821.1 1362786.7 1988082.9 2094254.8 2523530.4 2833550.6 1714786.4 2497536.5 2280449 1499378.8 3604765.3 1522647.2 0 996119.4 2383384.1 1551990.8 888653.2 1502005.6 2696643.4 2954436.8 839236.1 676798.2 1164065.5 1181784.2 1075378.3 1492316.6 0 1895563.3 1040862.4 579581.4 2701089.7 1161114 1610654.7 5329138 1829713.6 1769421.3 3113190.3 2908734.7 2996641.6 2238861.5 4847853.3 2945624.5 840053.6 3636318.9 3321774.5 3054885.7 809459.3 3128121.4 1782263.6 3391942.5 4458158.7 1629013.3 2599934.3 4280660.3 1874456.1 1374478.9 2148641.7 1177713.3 2186250.2 1193194.9 995321.9 2303307.8 1134429.5 1042365.4 3169093.5 1874923.2 1411913.6 1160598.8 1297355.9 1512245 1996783.6 1199607.6 170734.3 1323379.4 1297776.8 1777874.8 3417776.3 2392892.3 1790226.1 1362025.4 635324.4 2470092.6 1525031.7 1894201.1 1043973.9 1919084 1577270.7 2101302.7 2660778.7 3758313.3 2945900.7 2090559.7 4185512.7 2129211.5 2389561.5 1903491.4 1262888.2 1443134.4 1904084.2 1739262 2467819.1 846852.6 1432586.8 1100485.5 2218574.5 3203712.3 2916445 1615447.5 3263567.8 3145141.2 2165920 2087845.3 0 1821643.3 5305032.8 2457701.4 1164183.9 1376984.4 0 1435944.7 2584074.8 911982.8 0 0 0 467376.3 2703818.8 1592990.7 1322195.3 0 786562.8 2661200.1 2279902.4 1155019.6 2156429.5 713525 4088413.8 2168500.9 111.0175_238.6 C07308 Cacodylate;Dimethylarsinate M+2ACN+2H Unique InChIKey=OGGXGZAMXPVRFZ-UHFFFAOYSA-M 111.0175 238.6 4 111.0176_290.3 2505051.5 6799118.9 5825638.3 5510880.6 3038346.1 3885376.6 3787054.1 1946030 2736701.2 0 2018376.5 2761809.3 4519728.8 4838258.3 3487122.7 3531787.6 4137177.8 0 1664022.2 1470429.7 2977423.5 2864936.8 3477442.7 0 0 5257265.3 5344216.2 3530259.2 1906248 2841509.4 2836638.3 3731545.1 3432486.2 3184564 1506062.5 3449812.3 3040892.5 4565852.9 1978721 4421533.6 2122266.1 2489959.8 2697156.7 1646083.3 2823491.6 0 4072111 3639674.2 4237104 2816022 4646695.7 2941711.7 4394996.6 4130423.3 3365936.7 0 2567886.6 1974679.4 2171863.7 0 0 2047098.9 3642439.7 1841145 3723576.4 2007720.4 3394695.2 1595524 3160355.6 5128695.9 4679254.7 2880198.8 2434348.1 1690376 3364891.4 3246893.9 5551560.4 3045884.3 4316466.4 3086744.6 967668 0 0 2796134.6 3375981.4 2430602.2 3249819.3 2236966.9 1880707.8 3817149.2 3275556.4 3536165 3854046.8 2832209.6 3536324.9 4618931.1 2223237.9 6055607.9 5964646.7 3641051 4025121.7 3070617.1 3034615.8 3121915.8 2812600.1 4679245.3 4617147.3 3259698.9 4748349.9 5026308.9 4010350.2 4388143.6 2001399.8 2540531.9 4340015.7 3846263.7 3939829.6 3735880 3201502.1 3820997.9 3811650.5 0 2248475 3904905.4 4789563.7 2080266.1 2677679 4890629.8 3494024.7 2417848.4 5355520.6 3537986.1 3632976.1 1386905.5 2535516.9 0 1774485.2 1586878.2 1404229.1 6008405.4 4084679.8 5001225 6293853.4 5448104.1 4614782.4 4015261.5 3076625.2 2267620 4693495.5 4146038.7 3897543.7 6018452.3 4271371.2 5990943.2 3502224.1 5669918.5 3851282.7 4998781.1 3126941.7 5419316.3 5807667.9 2575529.3 4277757.3 5193779.8 3657723 3108258.7 4173083.2 4354482.7 3654773.9 4332384.7 4212141.4 3236816.5 2992165.8 3618361.3 4078900.2 1003503.3 3495347.9 2998544.3 1414371.5 2840210.9 3617583.4 3015773.3 3894317.4 2553355 2340979.4 3232703.8 2473961 2826828.4 1776451.9 3604896.2 1369620.3 2586059.6 3282146.2 2896214.4 1645995 1899257.8 2671643.6 2730245.9 2940095.3 3632981 4871765.9 3344043 5836607.3 1845572.4 3674421.7 5096114.4 4292904.9 4326033.1 4682947.3 2877624.3 4956076 2696068.6 2425919.6 4123863.2 5878381.4 4081391.5 3361654.1 2833451.1 4260512.8 4516688 3715370.1 2450562.8 3674694.4 2470899.6 3465532.9 2841379.3 1376139.1 2265316 2042533.6 1053849.2 1193428.7 1338350.4 0 0 2059920.4 2521982.6 3214460.6 2154399.3 0 3501600.7 2974090.1 2705473.9 3652106.4 3611848.8 2316685.3 4436475.2 2307134.6 111.0176_290.3 C07308 Cacodylate;Dimethylarsinate M+2ACN+2H Unique InChIKey=OGGXGZAMXPVRFZ-UHFFFAOYSA-M 111.0176 290.3 4 111.0202_225.7 318311588 65440220.9 201670210.8 86522148.6 342796839.4 97009714 366679648.8 98883975.4 0 197886732.3 0 259335912.9 276144449 571016422.6 95039056.6 254433255.2 0 728112550.9 421626513.7 683595650.1 319833592 72548337.6 374062508.7 530199808.5 277158050.8 179836331.9 115202488.9 205707824.9 51279701.5 556195397.2 0 541613541.4 300243890.2 551977186.3 1150559124 357910598.1 325970714 230912734.6 189915386.1 293253191.9 275615110.8 476167988.8 339795442.9 180017320 139220318.2 0 382958970.4 551889125.8 296286045 100105303.1 150848655.5 89053583.4 102449706 181708885.6 278861461.5 50810248.5 591735228.4 601586768.2 13015050.2 250583527.6 22265837.3 413662388.3 605416378.7 400435543.6 73084962 0 352071865.8 335986748.5 309102487.5 494745888.9 97736060.2 381438755.6 601062356.1 206976415.1 205085266.7 95284217.1 30341244.3 101425600.9 166612232.6 193164756.1 265137398.4 365315628.7 505753031.7 389638440.6 374628473.3 0 177330858.2 91710887.5 669427348.3 642473165.7 365442492.2 681162878.8 541017847.4 0 605408663.4 610118530 269505651.4 190711967.5 102064114.1 43443190.4 101790339.7 227574604.1 109541875 114869042.6 211630708.7 101986140.2 101290027.1 78604060.5 499085031.8 249400470.4 64556658.7 324309557.1 108196483.8 46007056.9 0 296210546.9 636212666.3 652962212 284330883.2 161590014.3 26054011 275989023.3 127737647.4 107822891.9 334914725.6 33255735.8 405679401.9 381317485.1 449444575.9 384602815.2 0 639991087.6 316522572 352390925.5 416299936 634256085.7 491971844.3 587032744 865736177.4 0 211543657.8 0 316166684 451027237.8 663375284.4 212785179.7 0 172957996.8 150327255.4 180787645.4 296384632.7 0 306467429.8 151107802.8 0 523823991.3 373682211.1 218361249.5 986777729 684080402 326039897.3 208417782.4 445376265.8 548614973.5 0 0 0 0 377020658.5 385655095.9 387188852.6 415748313.9 200064244.7 5613750.1 107304688 450919748.8 293095253.4 696595172.9 158656932.3 56758348 0 0 0 610866467.8 212800126.1 388686370.1 169552139.1 436549261.2 483477033.5 270914282.4 604799890.7 0 391625210.3 452880344.4 0 466378287.5 125579067.1 108577838.7 0 163192317.2 185718580.1 116123250 63894835.1 639221932.5 2960799.7 43659364.4 199306811 170159141.7 246323154.9 316717725 704849325.3 315109504 116091743.1 647187280.1 359883563.5 414465361.1 401841258.7 0 476197533.7 1457224.1 688841649.7 67280933.1 16230592.4 65800655.1 0 0 57886531 0 0 142374984.7 361845110 376986828.2 620972500.5 352213968.1 366206828 0 301567274.5 645688801.6 226245603.2 435598103.8 472267780.4 463768562.3 261008627.4 432213272.3 296271127.3 0 652554456.4 111.0202_225.7 C18401;C18676;C19406 Fosetyl;alpha-Chlorohydrin;3-Monochloro-12-propanediol;Dimethyl hydrogen phosphite M+H;M+H;M+H Multiple NA;InChIKey=SSZWWUDQMAHNAQ-UHFFFAOYNA-N;NA 111.0202 225.7 3;3;3 111.0276_90.9 2008926.2 0 1507335.2 1134776.4 943950.1 1088775.7 0 1225157.8 1465352.8 1975386.8 1220372.6 0 1447304 2196238.9 1147355.2 1085498.8 1247454.2 1212134.6 1456422.2 1759744 0 1007740.3 0 1714702.7 942769.1 0 0 0 1677498.5 1202550.2 0 984671.9 2684364.6 0 1463447.3 843399.3 889142.6 0 0 817503.3 1142125.9 1167795.8 825810.2 0 929419.5 0 0 781221.9 0 0 0 0 0 0 0 0 0 0 983068.7 997726.5 1190704.6 0 0 0 0 0 0 1623916.5 0 861346.5 1294433.2 2481648.5 1176145.4 783421.3 0 0 2505451.8 0 1299491.5 1292206.2 755404.7 0 1191201.7 1276668.5 0 1082649.1 1158600.9 0 894273.4 985226.3 1777248.5 1005129.6 0 770978.8 1441138.3 979965.5 1386853.7 0 0 0 0 0 0 0 1037912.3 0 950728.9 810132 730410.1 1230528.1 792675.6 0 1564111.1 858991.5 902388.1 985242 0 1317426.7 865369.2 0 971524.2 1737011.6 1779297.6 0 0 1826831.2 919237.4 0 0 1349856.8 1995927 953167.7 752882.4 0 0 1828957.6 0 1393817.8 1786731.9 1887318.1 1622822.1 941649.8 0 1102068.8 1147357.6 2163387.3 0 0 0 0 0 0 1378670.3 0 1259009 0 0 0 1734404.6 0 0 0 801312.9 1346422.7 0 1096761.5 0 1509448.4 1205485.8 1570881 1137768.6 1965037.1 1081253.4 0 0 1153219.7 745569 0 1087305.1 0 0 1090926.6 0 1184550.8 1248606.6 2505687.9 1033912.5 1572225.2 0 476274.2 883384.9 691558.1 1100017.1 1179789.5 0 1419454.9 0 0 0 0 0 0 0 724295.5 0 0 0 0 1821937.5 0 0 0 1926600.5 1680632.9 0 1488150.4 0 0 1273257 1020175 961276 0 0 0 0 0 826076.9 1019536.4 0 0 0 0 0 1198658.9 353773.2 0 0 0 0 1239812.1 0 0 0 818041.3 0 0 0 111.0276_90.9 C11072;C18812 THTA;2-Tetrahydrothiopheneacetic acid;Thidiazuron M+H-2H2O;M+2H Multiple NA;NA 111.0276 90.9 4;4 111.0317_266.7 3250240.6 5490041.3 3810800.5 4953650 1944634.8 2651499.2 2881616.3 1643886.6 2848711.1 2576522.9 1614635.5 4279046.2 2627569.7 4180210.5 2436802.9 1253148.7 1337196.5 1980078.7 1600199.3 2271712.6 2340633.9 1760822 1934244.4 1915212.9 1788319.2 1114581.4 1738932.6 1220786.4 914103.3 1906893.5 1558295.2 3407324 3183578.1 2606289.6 3350862.3 3836752.9 4133133.3 2928542.2 3421795.7 3687893.7 4186042.8 4519283.6 1772378.5 3713857.7 3919515.6 2812823.1 5131833.3 4848648.1 4342805.1 3827349.5 3293632.8 4029910 1640409.1 1594354.7 2657695.6 2084382.8 1352064.6 2455505.5 1965119.7 4333175.7 4090688 2445854.3 2998202.4 4020805.8 1490339.1 3849279.5 1407463.3 2114856.6 2050545.8 2884737.5 1627305.7 5120298 1541889.7 4933638.3 2747970.6 3989914.4 2969384.2 4712696.6 3640271 3559751.2 2283370.2 1873967.4 2316153.9 3856408 2255997.4 2126610.3 3735796.2 5485237 1641711.6 3858748.1 3557862.8 2205122.6 4689201.9 1776051.7 4130919.5 2134501.8 2825080.7 4864530.4 3373777 1479146.5 2063386.9 3287085.5 3588031.2 4179093 3223979.5 2554535.6 1715670.3 2081065.1 2964583 3124784.6 2827995.8 1909409.4 3504967.5 2027618.9 4241640.5 4701118.1 3769514.4 6726276.9 3542504 3383937.5 4977781 4714464.4 3409289.1 2785914.1 1691382.6 2697104.7 2623398.4 1131332.7 2862797.3 1384507.6 1461624.6 1250739.3 4701326.5 3276042.8 3632762.7 5068763 2899944.5 3936325.7 2431647.7 3060220.9 2575778.6 1947448.7 2357951.1 2604032.9 1983200.5 1201281 3740685.5 1760391.8 1534544 3474410.7 4897311.6 1438904.6 2442936.2 1911091.2 1824683.3 1830707.2 5534908.2 2067548.7 1019888 1726355.1 1328506.9 2501283.2 1588675.2 4305482.6 3090219 3249442.9 3753322.3 2651847.5 3612212.1 1969691.3 4711028.8 4554171.2 2037706 5925364.3 3353116.3 1027356.6 1786792.9 2954777.2 3710068.7 3538099 4433289.4 3200543.3 2800796.2 2682871.6 3890724.3 1446794.1 3829451.7 1623328.4 3897185.3 3969842.1 3021396.1 1699172.6 2513728.1 1590816 2150278.2 3040139.7 2723161.5 2988935.7 3603423.8 803354.9 1627463.1 2785579.5 3420798.8 3242477.1 4152923.3 2817384.2 2728389.8 1882776.3 2928290 2841618.9 3131424.3 4218670.1 2857292.7 3313835.9 3093754.5 1728871.3 2201516.9 2295219.5 3460059.7 1878499.7 2838616.8 1907557.7 5640456 1557448.6 2443424.6 2862253.4 1273875 2219205.9 1367979.3 3626604.6 4270548.5 2817417.5 6224733.5 2391039.7 3753919.3 3041533.8 5256874.8 2938123.7 1746315.2 1991792.2 1477352 1257298.4 2770432.8 5014216.5 1921469.7 4259599.2 2867506.2 111.0317_266.7 C08734;C11598 Ammelide;24-Dihydroxy-6-amino-135-triazine;Hydroxylamine hydrochloride M+H-H2O;M+ACN+H Multiple NA;NA 111.0317 266.7 4;4 111.039_237.7 1716803642 1376061252 1973678131 2000389557 287192981.5 1409449772 1550899799 869778648.4 1356292294 1396723340 868790785.7 1460825422 778078783.2 1431595438 1386685532 981705924.1 1396655264 1386351788 1465954937 1354215466 1419798321 1375296976 964805980.3 1402475947 1336428785 1301205311 1292635830 1416624047 1349144105 1435077563 1473583346 1527550726 1555798768 149678421.1 1454141030 842140122.8 1513305102 837971893.5 1452781286 120377030.9 1325960456 116237742.1 1365601557 214678818.7 1448185038 805840851 1507210983 1475042536 1962438118 1096230015 1622930111 1072576910 948432951.4 896705805.1 1229608106 1184668104 1788840386 1181813347 1717821667 1693147211 152370864.9 1636417200 252701652.4 1224326660 1659849020 1093574465 1678831057 1182654710 822802341 753166027.7 1760100645 1742710800 1679730076 1618075961 1683828198 859323967 1750725730 1676534786 1276190360 1635766666 1224711599 1150482975 180911183.5 791208762.1 1282519308 1765876206 1399040609 1252279726 1293681872 710623493.8 911570739.2 1323751294 794605833.3 1390470915 1438298756 860176601.7 762244111.9 1642173332 1698477566 176760364.3 1755637975 1692233695 1217294649 1902917755 1221078870 879871090.7 1303630624 1154309272 804984961.1 1634884576 880759900.7 1401433320 482713014.4 963525465.2 959544061.9 930628069.5 657544447.4 670686017 873033673.7 616573958.9 1103326984 692130376.5 1095732264 1314297942 1023036467 925367558.7 1200920523 394483953.6 1517685165 1922073709 2003167550 1457095791 1910683633 1559562790 2056824196 1478616178 913748428.2 1787021110 871341294.8 1788250553 1882931039 1266907772 753645995 1901442414 1344976409 879267200.5 318588515.2 966476854.6 1073518694 1721668975 1557662989 1576953844 1435892567 1483156923 805966837.3 865457657.7 272128532 963234885.1 1519294020 1345531410 1327366039 1963220953 909678277.5 2051835782 1563986882 1790680290 2051544083 1808316919 1333590444 1539840056 1497233891 919170930.4 1100254626 560928845.6 1887834488 880105774.7 1545756717 994603107.9 729996541.2 1049601128 1334285148 1088615984 330508921.5 998954139.2 529473576.5 1078425915 570982023.1 1350964332 914830703.7 484438980.4 934672136.5 1348936755 1185170677 245913106.6 1376839046 1133149470 1286639504 1239624995 936857809.4 1761215150 1316886159 1252001067 1229309584 934287477.2 1189368489 1706795575 1179207391 1329274770 1234310617 816154300.4 717279842 1486919883 1169966342 1739585512 1209934065 826737678.1 689288300.2 151734521.1 493289087.4 1340915659 1696418175 805406995.3 1365609021 1181831300 655271669.2 1184887119 1218408734 1755572275 1774367507 1217177925 1714455276 1348641851 220753512.1 1776856534 1127293317 1597510712 1238350283 1433936576 286043973 1209971449 1085053546 298979795 684948346.5 1832961792 1879051721 1350405664 1253714700 111.039_237.7 C06454;C09098 Fosfomycin;Phosphonomycin;(1R2S)-Epoxypropylphosphonate;Canthin-6-one;6H-Indolo(321-de)(15)naphthyridin-6-one M+2ACN+2H;M+2H Multiple InChIKey=YMDXZJFXQJVXBF-STHAYSLISA-N;NA 111.039 237.7 4;4 111.0419_90.4 0 0 0 1223127.6 1009377.7 0 0 0 0 0 764700 0 697958.4 608401 0 0 0 0 0 0 0 0 0 0 585963.8 0 0 0 0 1025895.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227779.9 0 0 0 0 200844.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 581550.6 0 0 0 0 0 0 0 0 581626.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369696.9 0 611534.7 598131.6 0 0 0 0 0 0 0 620813.1 0 0 0 0 0 1420533.7 776943.1 0 0 0 294243.3 0 698916.5 870481.6 0 646663.6 0 0 489962.5 0 0 297506.4 0 889454.8 745392.7 0 0 998500 1246326.3 0 0 0 0 0 0 284857.1 442397.9 0 0 0 966301.4 0 796402.5 0 605644.5 0 0 1103067 0 0 0 810466.7 0 651840.4 638312 0 914487.8 0 0 366983.9 0 0 0 0 0 647135.3 0 800678 719923.7 822775.5 0 800907.9 937618.2 1033097.5 736153.7 0 852535.6 0 0 0 0 735822.7 0 0 339402.5 1726501.6 0 0 0 0 0 0 0 0 0 0 719103.3 724773.6 0 0 0 0 0 852912.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 733700.8 0 0 0 111.0419_90.4 C00084;C03975;C06548;C14480 Acetaldehyde;Ethanal;Isoxanthopterin;2-Amino-47-dihydroxypteridine;Ethylene oxide;5-Diazouracil;26-Dioxo-5-diazopyrimidine 2M+Na;M+ACN+2H;2M+Na;M+2ACN+2H Multiple IKHGUXGNUITLKF-UHFFFAOYSA-N;InChIKey=GLKCOBIIZKYKFN-UHFFFAOYSA-N;InChIKey=IAYPIBMASNFSPL-UHFFFAOYSA-N;NA 111.0419 90.4 4;4;4;4 111.0464_290.4 6015089.7 3372664.1 4132258.9 3701101.9 2473448.9 3932414.3 3340260.3 3778392.6 4104944 3724176.3 3831615.1 5031682.3 2771462.8 3301135 3928631.4 4052850.5 3415513.4 3975797.3 2717129.5 2762354.9 2516087.8 2659012.1 3011828.6 2560909.5 3186738.2 3754898.5 3777624.6 3889832.4 3406374.2 4623613.1 2641243.1 4077772 6647759 5056505.5 5512057.6 4109061.9 5059419.9 3910965.2 2596353.4 4846002.5 2878276.3 3546941.4 3804707.6 4682936.7 5786819.9 5322785.3 4527691.1 4046700.9 5389834.4 4764442.5 6291862.9 3796582.1 3063305.5 4717991.4 3909332.7 2391794.9 5322862.4 4702990.7 3229592.3 3674087.5 4128466.8 2782216.2 3161511.4 2015104.8 3523374.8 3036243.4 4534777.5 2101450.5 4374279.7 2482491.5 4072721 4133565.8 3392809.8 3518299.5 5402318.5 5386538.3 5558870.2 4181578.1 3389760.9 2300289.1 4109159.7 5833238.5 2625255.1 5045700.5 4901786.1 4195147.7 5358187.6 5061020.7 4692503.2 4939249.1 4081461.7 5658545.4 4612292.7 4233001.7 3167855.9 4889444.7 4930017.7 4468792 5380182.2 3940955 4991010.5 5340645 4220027.8 5785012.4 4265342.3 5518716.2 4462478.4 4530716.5 4617450.3 2457303.2 5305639.8 3709207.3 4340320.4 3202460.2 4873409 2448113.7 3113776.2 3027251 6511948.4 3503361.3 3710982.9 3261415.7 3143556.8 4203780.2 4267863.2 4088985.2 3887395.6 5055861.3 4963718.5 3107889.7 3710946.3 3018107.2 4642883.3 3615713.3 5386585.4 4717151.5 2525781.8 3607568.4 4591179.3 3411039.8 3371512.6 3354560.7 2792058.1 1808174.8 3569515.7 1790011.2 3225822.7 5305613.7 5217891.8 3788239.4 2694596.5 2073043.4 2337105.9 3734974.3 3987824.8 2412307.7 5190963.7 4713159.9 5664966.5 4387926.1 4325149.2 5531949 5177256.3 3572965.2 3929674.5 4613161.7 3540469.6 5090505.7 4519885.7 3408739.3 4691742.8 3989829 4088778.1 2033712.2 3115854.6 4069712.3 5943946.8 3676923.9 3229165.6 3522125.1 5740125.4 3270273.6 5436846.9 1746816.1 4122979.9 2564948.1 4329431.3 4766398.1 4546275.3 4713025.5 5182354.2 4225136.1 3937720 4558271.4 2376639.2 3849981.6 4570205.4 3807046.1 4298459.4 3969498.3 3831322.9 5086473.1 2626214.2 2600939.6 4368089.8 3301095.8 4651862.7 4138972 4513826.5 3579837 4320872.8 3781493.3 4113704.3 4079563 3619114 3095839.5 3383449.7 3358934.5 5102432.6 4925206.1 3305083.9 4737413.9 2677412 2011539.8 4412634.7 4459228.7 4414053.4 2200948.9 3138655.8 3647237.6 3497692.8 3914400.4 1166158.8 4111995.5 3367294.4 4719919.1 2471376.3 5949002 3615747.4 3926891.4 3286252.7 4987511.8 4556465.5 4956264.2 5433706.2 5719795.9 6109234.2 111.0464_290.4 - - - - - 111.0464 290.4 4 111.0553_216.4 1078052.4 1044131.9 938319.9 810169.8 1673202.9 2319095 909369.2 899789.6 1671315.1 1026869.1 2010274.1 1578825.4 1319498.3 1377747.9 2349162.3 1735608.4 1230227.6 1748642.4 1243771.2 1372025.9 1439461.5 2607382.4 667783.2 566489.4 1196455.6 893307.5 925960.9 1575809.9 2985969.2 2511609.3 1357728.8 2333163.5 1676301 979469.8 3206506.4 1162119.1 1690099.3 1404340.2 1925968.7 739798.1 1137878.6 1580338 1669841.8 1224079.9 879812.4 1591248.7 720963.2 704516.4 1195559.7 1159317.5 1126247.6 1003368.8 2653804.6 436431.1 1553050.9 974459.5 494440.5 1078570 2501232 1534264.6 1241686.6 1726389.5 836489.8 1209914.6 1302180.2 869721.4 1733813.8 634673.2 1763207.4 1428151.4 1054204.2 1161939.3 1076682.6 2026567.6 2093013.4 1447920.4 1420390.1 1632542.7 877956.6 2025522.9 1669859.6 680665.4 868770.2 1850600.2 1030789.2 1211529.5 680295.9 1457099.3 1236422.5 1081696.1 853963.7 1708127.6 1204442.4 834311.9 1486297.2 1074561.1 115181.6 2687122.8 2474337.3 1971362 1843114.9 2229985.4 1510328.8 889639.2 550317.7 1180887.6 1502440 1338879.9 1213101.4 1464108.7 708789.8 1216785.1 877025.1 674296.7 3061649.8 1939686 1914934.2 740424.3 631629.8 1305633.1 1008482.8 691554.5 1226607.9 1524530.9 1669914.4 1330122.9 839344.6 1069561.9 843090.7 1042362.5 1693639.9 1065137.1 1234690.3 1589770.3 1416505.3 1596680.2 832529.4 2116367.2 1314699.9 2123737.1 915004.5 802434.6 1120913.5 629055.6 1021491.1 1769113.6 1692127 2188539.8 3196447.5 1258841.7 1990498.6 1996893.3 843029.6 1672880.1 2282550.8 569384.5 712325.5 924874.2 743273.2 907294.4 1041054.4 1382835.7 1198216 2062662.9 1129322.1 1455382.2 522150.1 1365291.5 1115576 1357592.4 475895.6 1695273 1519422.5 1967835 1344474.6 1023065.2 1016227.9 369713 699972 1680419.9 1565438.5 2359609.3 918101 1318150.3 2593000.8 1067313.7 777835.3 1917012.2 1096347.9 2147660.2 1268525.4 1226827.5 1492157.3 1635355.7 1293592.2 696396.8 2152908.3 1539609.2 2528172 2077357.2 1884970.3 1918425.5 1210277.6 1046892 1616921.7 1432158.3 754397.7 921907.1 1839322.1 1884085.7 432907.4 866659.3 2164542.2 634633.2 1689840.4 985730.8 805703.2 931840.9 1805802.3 424364.5 2125984.7 767639.2 1719558.8 1282610.7 2200938.6 787301.3 1940498.4 480729.1 1593821.2 1937258.9 1282768.1 2210723.7 756466.9 1643463.2 1032763.8 381186.4 1217870.5 986708.2 972357.3 1350538.2 1314263.1 2871471.2 1302580.9 1890159.7 1523621.4 1247226.5 1037906.2 111.0553_216.4 C02560;C05130 N-Acetylimidazole;1-Acetyl-1H-imidazole;Imidazole-4-acetaldehyde;Imidazole acetaldehyde M+H;M+H Multiple NA;InChIKey=MQSRGWNVEZRLDK-UHFFFAOYSA-N 111.0553 216.4 3;3 111.0605_278.7 2971089.6 7557724.6 6483079.9 6814966.5 5419136.7 3490255.9 5255876.2 5379447 3789088.1 4918902.7 3119195.9 5127607.1 4612956 5088432.7 4455045.7 4727152.9 4390886.9 3507761.4 4698986.4 3339759.9 2889183.2 4517806 4720245.1 4322518.8 4453477.7 6127502.1 6464267 4132124.2 4131398.9 4379362.6 4399143.1 4618452.3 4541841.2 4547503.4 3787857.6 4535149.4 3955328.7 4625442.4 4554529.6 3937988.5 4113406 4357931.9 4198021.5 3491809.9 4716977.5 4595223.4 4968334.6 4692523.7 5606419.2 6096381 3440990.7 3574869.7 1182597.2 1176633.5 5040974.3 5222455.1 5182349.9 5078363.7 4592661.4 4576702.2 4537125.7 4434081.4 4597997.2 3338855.2 4796477.9 4408818.8 4762835.1 4692821.9 4953217.5 4798021.5 4845156.7 4949026.8 3507505.5 4658169 3362967.6 2314970.4 5306371.7 4759467.1 5258142.5 5205939.6 4502100.8 4489478.7 4745195.2 5411205.3 5582527.4 3547737.8 5210204.6 4902410.6 4883295.8 5224774.2 4914356.7 5881419.4 4081808.9 5072658.9 3830250 5181147.3 5012147.9 5444060.9 5375729.3 3917337.1 4684986 4586735.7 3209248.3 6007554.2 4405886.1 4955046.2 3384938.3 3570775.1 5519134.5 5405436.4 5214085.8 5383089.4 5412173.8 4987250.4 3353801.5 5400385.4 5837444.1 5975504.4 5177823.1 5297096.6 4566196.8 4363409.3 4931879 5233258.1 5950266.4 5139695.6 5098854.1 5676453.8 5864711.8 5152560.9 5709070.7 5581208.5 3242028.5 5027793.1 4991736.7 4778893.9 2897099.1 3884446.6 4159024.5 4778513.3 5430536.2 3339256.1 5777306.6 5853870.4 3632546.6 5193631 4502111.8 3067718.4 2829482.3 6227053.4 2342645 6503978.2 3873172.5 6143417.8 4809615.9 4650239.8 4003387.4 4702039.2 5864014.9 4042446.5 4096021.3 5577772.7 5752374.2 5836403.1 6092304 3968786.3 5725399.7 5781420.4 5390032.5 5833854 4144959 3508421.8 4913584.6 3788088.5 4538163.5 2436709.8 3887956.3 3938665.1 4604830.6 3667896.5 4832788.3 3603523.5 3317525.4 4516596.1 4729818.8 5309723.9 3332065.4 3786201.6 4549351.7 4557819.5 4719142 4696164.4 3114794.6 3501480.4 4466355.8 4364828.8 4720149.4 5061733.9 3608198.5 5326854.6 3805999.4 4025159 3970512.4 3503734 5215366.5 4114739 3537237.3 5320958.1 5877966.3 5371482.3 3742544.2 5513341.9 4990547.7 3528909.7 5126367.8 5298458.9 4060141.3 5785747.2 5572583.7 5849746.3 5730169 5411518.9 1077044.3 4063702.5 4996011.8 4583934.7 3467516.3 4452630.2 4543422.7 4524561.1 4376069.5 4510801.8 4812420 3623255.7 4305952.8 5072623.6 4481419.9 4879672.9 5184264.1 3704239.4 3840941.5 3435740.7 4969062.8 5002185.8 4734114.1 4688837.9 1957288 111.0605_278.7 C01239 N-Acetyl-beta-D-glucosaminylamine M+2H Unique InChIKey=MCGXOCXFFNKASF-FMDGEEDCSA-N 111.0605 278.7 4 111.0683_83.9 989705 1730107.1 1175390.4 1726828.9 1912140 1940073.7 1678289.2 1853145.7 2547299.4 2049995.5 2450355.3 1233161.6 1838867 2003427.4 0 1806519.7 1743904.7 2352358.1 1853785.8 2409782.1 1775019.2 2224602.9 2077466.5 1978658.5 2097956.8 1293792.5 1349950.8 2015514.6 3095768.9 3107770.3 2110991.2 2833775.4 1484178.7 1481641.5 3759395.4 1055346.5 1581987 1547210.6 2479459.3 1813813.6 1736740.5 2081777.1 2915474.4 1512245.5 2043971.6 2424821.4 1894836.9 2654370.5 704813.6 1415279.9 3004934.5 3667069.3 2499710.2 1010620.1 1249330.6 1867180.9 1181573.4 1604811.8 1940323.7 2512881.4 2634296.6 2512205.4 2194265.9 1087999 2811114.6 2176814.8 2372644.6 1634536.7 2201031.6 2297098.6 1732611.5 2204571.6 1625535.2 2337651.9 2076700.2 1995785.5 1933805.6 2396868.5 2086127.3 3074122.4 1511764 3345661.2 3439120.9 2188330.5 1682546.6 2201032.7 1347222.8 1664695.8 2446183 918928.4 2678520 1072380.7 1897007.8 1761117.8 2256366.5 1923852.7 2417856.4 1300184.3 1261742.1 2453281.9 2124054.7 1717141.3 1474266.1 2134904.5 1791263.2 1636513.9 2195700.7 1719932.6 2235520.5 2784368.6 2558773.5 1562958.7 2758090.6 2722629.9 2288937.8 1763119 1722648.7 1596478.5 1616203.8 2063992.9 1559940.2 2172970.9 1846534.7 1609548.3 2192428 2105569.3 4533637.8 1771934.5 1402980.5 2110017.2 1918765 2049725.8 2176041 1869114.7 1902132.6 1919420.9 1846984.8 0 1967092.2 2000264.6 1854701.6 1804597.2 1619143.3 1500207.8 2308532.9 3127323.4 2269602.9 2762466.6 4732423.7 2713262 4067329.6 439129.2 1888895.5 1672694.3 2712786 1463621.7 1637352.3 1658824.9 840883.4 1353032.2 1939640.2 2419371.4 1703387.4 1292667.5 1895919.6 2519370.7 1548862.4 2528839.8 2256479.1 2141121.3 1565484.8 1677094.6 1598459 2457959.4 367715.2 1893295.8 2384397.7 2764129.9 2079334.4 3182621.8 2715142.9 1950265.3 2241227.2 1738293.4 2091878.7 1955159.6 2083761.1 1548694.2 2240048.4 2613171.3 2114859.1 1728270.6 2081272.6 2622025.7 1803969.5 2649918.1 1544788.6 1755996.9 2230225.5 2308472 1584252.4 1386846.9 2369785.9 1672072.7 2496624.3 2015392.1 2837931 3587892.1 2654143.2 1264663 2042036.9 1797471.7 2301107.4 3069779.3 2267134.9 2411983.2 2431315.2 2089578.6 1811901.2 2404207.2 2077508.6 3289329.4 2137457.4 1990071 2395081.3 2707347.9 2200787.9 2305254.6 1528287.9 2329125.9 1738667.2 2288079.6 1236707.8 1114209.3 0 1379543.3 1345117.6 2566899.1 1775540.3 2407471.7 2019957.2 2150782.1 1336342.7 850816 293417.5 1735656.8 1114390.9 111.0683_83.9 C10133 Brunfelsamidine M_[+2] Unique NA 111.0683 83.9 2 111.0746_92.6 6801536.7 15941434.8 9411730.8 9477790.1 12214768.2 12101944.4 16230615.6 17952085.8 16895012.7 11995129.6 14400607.8 12328646.2 9633653.2 11036481.1 15747353.7 10387891.5 9194352.9 14605575.7 12217670.9 14859132.7 11922057.2 15666371.6 12717672.8 11896778.8 12812787.6 11310263.9 11974090.6 13058716.3 19319627.8 15730110.2 11180070.9 20046795.8 7010211.1 9267484.1 15672867.3 8652758.7 11039669.2 14618116.6 16561064 11632930.6 8298428.6 15171233.8 16013307.5 12575144.1 10407471.4 16276851.7 14288780.1 14633027.9 11625574.5 8534802.1 21297287.3 21297610 17437495 15896212.9 9095143.6 10531742.1 8737507.8 9518274 13970583.3 14957316.5 16672306.5 15196875.1 13584040.9 9256487.2 19117136.3 13549345.9 15143898.6 8986466.1 16299988.7 14128339.8 10130587.6 12484824.4 10299055.6 13617813.4 12899249.3 15668348 12391118.4 17532521.1 13776541.7 15917654.3 11435180.9 19895078.8 20308470.9 13244809.1 11706735.7 14656694.2 11344544.4 10075005.4 13548643.7 7533273.7 17196488.7 8045227.4 11029050.6 11755237.3 14173028.6 12128161.8 17024617.8 8180853.5 9964597.2 17165037.4 17371842.1 12674486.2 11071558.1 13884141 12440371.6 10512074.1 13790569.1 11459948.8 13483120.6 19333357 15930487.1 12970032.6 17037928.8 15036143.4 15464229.6 11372294.6 12190750.9 10819257.6 11550596.5 11443412.1 11308793.9 13183100.7 11766866.3 11403864.3 12304085.6 12984999.9 23081197.2 12281094.9 10093527.9 14103487.6 11512412.1 14030524.1 14451983.1 11978787.2 12077965.8 12607933 12170290 0 13934957.5 12854760.2 12671633.2 10956114.7 10938576.3 10176320.8 12667119.7 18651248 20481552.4 15752217 29539168.3 17710512 22529044.8 3012211 14582793.3 8259979.3 10797510.8 11346111 10282246.9 9338557.7 8115520.5 15197206.4 12330445.3 14519019.7 8404757.7 10228367.4 9943571.2 17813475.9 11198806.5 13951520.1 13605960.1 13926089.8 11840889.3 13836111.4 12782739.1 14361066.6 4917277.4 10931857.9 13934112.8 17105249.2 15626934.6 19747111.8 16089945.8 12768218.5 16583555.8 12883098.7 12677182.7 12573423.9 13491943.9 12301863.6 15395828.1 17222758.1 14692774.3 11460795.1 12806804.4 15518044.7 13692989.2 14288605.1 14617866.3 10355566.8 16598214.5 17960855.2 9340705.6 10661812.9 15523799.3 11524531.2 13765178.6 15476738.1 16494586.3 19603952.7 14098074.9 10299079 13269025.5 14760569.4 16861556.3 18810628.3 13384166 13601502.6 18065030.2 16023956.2 11362785.2 15210873.7 14863324.3 21108333.2 13415944.3 13170604.9 12210442.6 15064158.6 15689651.7 11414548.1 9236325.8 14239131.4 14138877.6 11286787.1 9239150.8 6706028.4 0 10560100.4 8608081.5 17101978.9 11281782.4 15429905.9 14041699.4 13520317.1 9335712 7808425.8 6327756.2 11545600.1 9698121.5 111.0746_92.6 C10133 Brunfelsamidine M_[+2] Unique NA 111.0746 92.6 2 111.0804_108.6 1957295 1909988 1800735.9 1018539.6 1618130.8 2343918.9 655023.4 972470 1976141.9 1247747.3 1945964.5 1082774.3 2081045.1 1294284.4 430459.7 1280672.7 1973528.3 1617258.1 1906472.8 2231530.9 1846820.1 1067077.2 2096997.6 2102622.6 1927764.6 1857235.7 928893.5 2196930.5 765226.3 1414452.4 2294032 1844850.3 2234783.1 2346524.1 2622309.6 1789008.9 514552.6 2689613.2 1818537.9 1512078.3 2272032.6 2232768 1401853.1 1696605 2000829.8 1278639.9 1833518.8 1999034.5 958789.7 2251331.5 2096006.1 2258008.4 2791656.6 0 2108181.7 2059109.5 1633268.9 2058921 871421 2140387.8 1647544.2 525159.4 1477950.5 2093975 1921465.4 2083134.4 1978960.2 1598609.1 2559411.1 1021769.2 1392482.5 1628754.8 1286721.2 1911164.7 3807397.3 1668045.5 1582508.1 1786173 942320.4 1589807.2 1639135.4 1506412.8 1499727 2032834.9 1733601.4 2402720.4 1380509.5 2056568.7 1017721.2 1278558.9 1568621.7 1858242.9 1478313.6 1474376.7 1327939.9 1666094.9 1506057.6 656941.7 1422503.8 2150521.1 0 2435314.2 2660286.3 758241.4 1095107 1250446 1547794.7 1480267.3 1510745.4 2037463.6 1625678.5 2522516.4 2807848.8 595366.2 1932212.9 1595155.5 1114322.5 1503723.8 1991814.8 2014874.9 1808109 2016212.3 1209318.7 1441031.7 2298682.6 1517031.3 1026780.1 2263604.2 2070717.3 1086742.1 1501324.3 1876372.8 574265.4 1129876.4 1699710.4 1371477.5 2250618.6 831845.8 2359993.6 1234349.9 2033112.1 1679251.5 1713808.2 2164828.8 1795139.5 1237898.3 0 1936067.3 0 1506468.3 876890.2 1030604.1 1202304.9 2007853.3 1514964 988743.9 2240475.8 2506213.6 1189484.7 2615458.2 1620780.7 1861502.3 1669881.9 2069340 1912625.3 2212031.1 1557067.5 1948909.9 1905274.8 1380461.4 2062933.8 2461125.1 659659 0 1052723.4 828264.3 1873131.5 1435113.2 814256.6 2335728.4 2031622.2 1811172.7 2112823.4 1407391 2268163.4 880268.5 2521409.7 2514429.9 1911615.9 1418685.8 2367837.5 2518251.9 1953888.3 1384462 1936619.9 1202925.5 1854707.2 1543028.6 921411.1 860673.5 1904325.5 1243556.6 1391466.6 1759734.3 1443117.8 2143252.2 2704651.9 2226198.5 1387037.1 943301.2 2188523.7 1987965.5 819987.8 1704232.7 2304572.1 1093304.9 1612283.3 1901404.3 1747272.5 1827293.7 1182462.4 2411578.8 1108747.1 508342.4 2647831.2 2210744 2250155.1 2283625.3 2240576.9 2586838.8 2189857.9 1274495.2 1596036.1 1101793.2 977389 2248368.1 1484761.4 1537313.9 1285748.6 797547.2 1662894.4 2114189.4 1715232.9 2190134.9 2304518.7 1969895.4 1883843 111.0804_108.6 C08487;C09822;C10921;C10976;C11950;C13714;C13717;C19250 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;Hexamethylphosphoramide;HMPA M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+ACN+2H Multiple InChIKey=OAPHLAAOJMTMLY-GQCTYLIASA-N;InChIKey=NZNMSOFKMUBTKW-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA 111.0804 108.6 4;4;4;4;4;4;4;4 111.0804_205.1 2413177.7 2619848.2 1432280.5 1446462.1 670088.8 1712201.2 858983.2 1923624.6 1546137.3 1542793.9 1468018 1755482.7 1780728.2 2899176.2 1191929.7 798237.7 1584399.1 841200.6 1908215.1 1039490.6 1586423.8 668714.1 2274245.3 1114358.9 1001079.3 674829.8 1776330.9 1811914.5 1362693.4 1246575.6 1317155.5 803045 1686502 1583778.5 2544909.1 1498253.9 1426857.9 1486699.4 2162251.6 2196953.5 1885828.6 1169968.1 1418695.1 1342552.5 894397.1 758167.4 637300.5 2392360.7 2231252.2 2483362.2 1101753 3330384.2 2572373.8 0 1389919.6 1185605.5 1754524.8 1963364.6 1196820.8 1356187.1 741056.8 1416424.2 1598398.4 1320558.2 1247330 1289608.6 2107068.3 980645 2058235.5 966817.8 1613287.9 1292383.7 813056.8 820865.2 1337010.3 2447255.1 1461751.4 2584426.9 1667092 938233.9 2053536.4 1173448.9 846098.7 2035653.4 883557.9 1485450.5 1439139.7 898854.8 1513191.4 1586413.1 2033550.3 930292.8 1447137.1 1253730 1530118.7 1734213.1 2409473.5 1468493.7 482974.4 2074557.8 0 1449620.1 2101956.5 1142491.4 1402437.3 1381368.1 1965781.9 2313812.8 1341931.6 422709.1 1726983.8 1978827.2 1341751.5 1458968.7 1408925 1361995.6 1292470.9 2261037.3 1884495.4 692185 1719866.6 1517814.2 1243222.3 1443332.9 1649781 2020188.8 1298587.5 891312.4 454704.2 1607545.2 400776.1 1462648.8 1366699.7 1199572.4 1074901.8 922001.4 1307687.3 1484681.2 1954286.4 1851247.1 1977767.1 1736822.1 871890.4 1650966.3 606194.4 958177.6 0 3240169.7 0 1638361.1 1790999.3 1178257.2 1022154.8 2327258.2 573205.7 1379805.2 2365151.3 1211603.7 1849417.3 1315059.2 1486437.6 1099704.3 2797550.2 1034342.1 1027097.2 436634.1 1032647.3 1030435.6 1367672.9 1443419 1338496 2090129 1593836.7 562835.1 1524019 954424 1931074.4 1524058.2 2285099.3 1267569.6 1292050.4 2010973.8 1793490.3 1545978.1 1931152.9 2490882.2 1320447.5 1065282.5 2568769.1 572390.3 1648881.9 725039.2 1226963.9 576081.9 1256645 2050898.9 1812931 1818440.3 2085141.4 2051758.2 2712535.6 2449339.8 1263522.1 1300593.4 1303586.8 1672816.9 659690.4 1591774.3 1809469.5 1359009.5 1704344.7 723706.6 1276106.3 1549275.7 2035070.9 709292.5 964529.3 1313578.4 1785337.9 1218707.9 1549735.6 958606.3 2933854.6 2397851.9 1823588.6 2946877.9 1430740.2 2009165.2 655156.3 894517.4 1066060.8 1945129.4 1056218.8 1327307.8 1454395.8 295432.9 1676996.7 1766145.8 1776835.3 827478.8 1322836.2 1723176.9 1004989.2 1302520.4 2087912.7 1546300.2 1073082.3 111.0804_205.1 C08487;C09822;C10921;C10976;C11950;C13714;C13717;C19250 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;Hexamethylphosphoramide;HMPA M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+ACN+2H Multiple InChIKey=OAPHLAAOJMTMLY-GQCTYLIASA-N;InChIKey=NZNMSOFKMUBTKW-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA 111.0804 205.1 4;4;4;4;4;4;4;4 111.0851_99.4 1063730 748851.4 0 0 981147.1 0 0 0 0 0 0 0 0 794619.4 0 0 710518.9 644639.3 0 0 0 0 0 0 0 0 1591627.6 0 883020.3 0 0 539686.2 0 0 0 0 0 0 0 644510.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1023144.4 0 0 0 0 700730.8 1066695.4 0 0 0 0 0 0 0 0 0 0 0 824766.8 0 0 0 0 0 0 0 0 0 0 0 633660.6 718737.6 529604.6 0 645560.6 0 0 0 443768.9 1360668 0 0 0 0 0 0 696543.4 0 0 0 0 1534071.4 956776 0 0 0 0 994470.5 0 1232390.7 532118.3 1435860.9 0 0 879558.5 0 0 0 460678.1 0 0 739824.8 1062322.9 760331.1 865779.7 1233722.7 578434.3 940587.6 730557.2 729380.2 0 741848.8 0 836830.5 993015.6 741452.9 1301254.1 893452.7 0 0 0 0 983896.1 640462.8 674176.3 808004.2 631854.2 577980.4 995913.3 688761.9 943389.7 1370762.5 1097168.4 0 0 941637.2 737073.3 1294586.2 1413169.5 1095828.6 1403352 1033408 1117952.4 1459596.6 1125547.9 0 1208700.2 764593.7 580955.5 1064650.7 902456.8 336352.4 0 932953.4 394740.1 1047519.7 746990.4 858173.8 0 647973.9 772896.8 810826.5 832912.1 821204.5 1019654.5 940686.8 701435.3 790787.7 0 0 0 0 1492278.3 0 988349 707243.5 1487093.5 0 0 0 770534 0 1154760.1 490183.8 0 695811.1 0 1150517.6 0 824987.6 845040.8 651545.7 831698.9 0 0 0 0 0 1127888.3 0 937965.3 574994.9 847635.8 0 733848.5 991692.5 458139 916996.1 1022873.7 0 931916 925032 766529.8 0 796908.9 0 873463 0 1033369.2 111.0851_99.4 C07531 Prilocaine M+2H Unique InChIKey=MVFGUOIZUNYYSO-UHFFFAOYSA-N 111.0851 99.4 4 111.0917_20.6 3279443.3 3461164.9 3894857.9 3027882.8 972834.3 1590373 885773 1448702.3 885898 0 2081489.8 897365 1890722.6 1780613.8 269916.1 1608353.9 445764.2 603102 2842094.5 0 0 168983.6 0 2741339.6 1144613.2 4486598.2 3041284.6 2642271.7 238144.6 1184132.4 2013168.3 90830.8 2777394 0 0 2464585.9 3217864.3 0 0 1002248.8 1341835.5 258848.1 932262.8 0 994255.1 0 1132982.4 813704.1 4785168.2 4008474 4786541.3 0 2972281.8 0 0 0 512417.3 0 547130.9 0 510742.7 1892217.6 0 1501251.4 875958.6 0 0 0 0 0 2468873.2 1560255 0 0 2273760.6 2424005 520764.5 0 472385.2 534960.4 5076076.2 0 0 500562.1 0 0 593608 0 555061.9 1696773.5 0 4785816.6 2606698.2 918716.7 556984.5 0 2322847.6 2951693.7 2912125.9 3756172.4 4265056.1 2880081.6 3811170.8 0 583347.7 719197.8 530528 495642.5 1417878 594925.7 654536.4 0 0 530273.6 2438849.3 531539.7 3800002.9 3380118.4 537697.9 0 0 4283867 847860 3693065.8 0 897417.7 1227348.4 0 2915599.3 777395.3 958915.8 4475274.8 1468141.9 1571910.8 495543.1 4216209.4 948826.4 1847486 0 558545.1 1357439.3 443179.2 2243002.2 3183110.6 1872833.1 1147806.6 0 2746410 0 3138394 1920533.1 2682218.7 2197394.7 3292965.3 0 0 0 1834684.8 3053489.8 0 0 0 2132094.3 0 3908962.6 0 0 0 4275504.6 194521.5 0 0 197824.5 3442068.5 3401362 2908020 2980106 545375.7 327926.7 0 5127915.1 1600715.2 0 555037.8 1766927.5 392176.3 338717.6 1987859.3 0 375667.4 0 730259.5 1364832.6 1742028.8 1050541.7 548809.6 0 599389.2 3379945.6 3728532.6 2726006.6 2165712.1 440148.5 480674.1 412668.9 0 0 1536762.2 1922407.1 1930063.6 0 649868.1 638936.9 539160.7 0 0 1181727.1 1163647.5 477726.9 570106.4 895641.8 0 2798031 3338785.8 0 0 4707273.3 1088159.8 851363.9 0 0 3275328.4 0 1023779.2 3034162 1570723.5 1413714.9 1444765 1569276 839231.4 846209.9 1094201.3 741505.8 4260232.6 4145692.4 4482480.5 3555814.3 111.0917_20.6 C02420;C06547;C15668 Isobutyronitrile;Ethylene;1-Pyrroline;34-Dihydro-2H-pyrrole M+ACN+H;M+2ACN+H;M+ACN+H Multiple NA;InChIKey=VGGSQFUCUMXWEO-UHFFFAOYSA-N;InChIKey=ZVJHJDDKYZXRJI-UHFFFAOYSA-N 111.0917 20.6 4;4;4 111.1168_26.1 1981111.8 1333784.4 2152154.6 1022622.9 5763537.8 4742125.9 3283418 4237610.2 5096496.6 8086712.8 4872102.9 4829606.9 4009256.2 3280935.3 3871632.3 5007262.7 4658149.2 7766316.1 5734505.2 5900610 6361497.1 5364060.5 3760587.1 4342440.8 6858619.6 5163994 3027766.1 4638456.8 5717744 4849460.1 5723291 5798550.9 5998326.2 6570514.6 4446537.2 4951200.4 6418423.9 7042934.1 5009002.3 7489571.4 4035005.2 5438998.4 7058819.5 6368908.8 5989162.9 5791792.1 5497906.6 5130330.4 5159794.4 4055972.7 3494271.8 2291617.2 0 4474285.5 4522424.4 5012103.8 5539254.9 4607645.4 3015860.5 5997495.7 4360699.9 6628960.8 4684307.5 4391248.5 4746599.3 8690269.2 3559916.9 5752989.4 4002663.9 6235002.1 9465185.5 4917945.3 3333207 5090058.4 0 3314882.9 3376996.5 4560506.2 5945903.3 6440942.5 4175049.4 4270509.8 4149371.4 4322223.6 4615842.4 5250725.4 5668754.1 4502346.8 6668650.9 5204970.1 4188955.6 6475884.8 5426907.3 5185325.6 5644969.6 5384936.7 7412660 3377633.5 1238617.6 0 0 2723368.2 852756.4 4783203.3 6710347.9 5510685.4 5698636.5 3747440.1 6537425.5 5764451.9 3943497.2 4893985.3 5381966.2 4301586.4 5258842.8 3420789 4506454.1 4386217 5911127.2 6847997.3 3002876.1 5432880.5 5306822.5 0 5420497.7 9253946.7 2600000 5134709.7 5131576.1 5631326.1 4159128.5 6578991.8 6608488.9 5972975.9 4621045.8 5885375.6 5843084.2 1050180.7 7493973.5 5559134.3 4702541.1 5224617.4 3896710.7 6295902.6 6402830.6 6704574.9 5244514.1 6974836 6530195.7 1907535.9 3698977.4 5047089.8 3980040.4 3091853.8 3770281.8 3915870.2 5979530.9 4723265.4 3898704.7 7074761.6 5507707.8 3782970.3 4482928.2 5871046 4734010.9 6002195.6 6192981.9 5612491 7351953.1 6213410 5639941.7 4049202.8 3255722.9 2506776.6 2801183.7 5258103.5 5654638 4296510.1 6507473.9 4499541 8078368.9 4382017.3 6457016.5 6337134.6 5903490.5 7909977 5190621.9 5016262.1 3956131.4 6192267.7 6742903 6799399.1 5481751.6 5006675.6 7927740.6 5764358.9 6154564.4 1133119.8 4935699.6 5005298.4 3600706.5 62256 4886627.7 6104119.6 4320908.3 5016120.1 5707193.9 4156510.3 4049677.7 4241823.2 4295348.7 4731402.4 4514076.2 4576172.3 4844521.3 3856930.1 6193882.2 5515109.4 7057054.6 4844664.7 5795204.1 6183074.2 2811946.4 3424146.9 5734393.9 5573083.4 5940809 4406876.3 4665218.6 4926371.2 5871701.4 6844672.1 4470601 4648196 594977.9 4786241.6 3548799.7 6489334.7 6482926.8 8990603.1 4664824.9 7206047.5 4928553.5 4292025.7 6597291.6 5980109.6 5464683.6 111.1168_26.1 C05354 Cyclopropylcarbinyl cation 2M+H Unique NA 111.1168 26.1 4 111.3328_46.8 3359025.5 438758 732465.7 1117143.4 1814346 2206672.5 992082.5 2416335 1443864.1 1909754.5 1237459.9 624730.9 1181741.3 3327097.2 1222859.2 2758133.1 2878814.2 4475321.2 808005.6 1237938.8 0 1463622.8 2237026.5 1922732.3 1962856.5 674167.6 1385719.5 1024042.9 2021415.3 2212511.9 1842576.4 3974306.9 942190.8 2290347.3 5043762.8 1080083.1 2651678.8 1676926.6 4635499.5 2932296.6 1161424.8 1155164.7 2004803.8 1441854.9 1918174 1523029 1515911.2 1526071.1 810131.8 1164874.6 3008622.9 3530609.6 6436365.9 1666151.2 1332638.2 1376950.3 1396816.5 1804282.3 1897283.4 1830129.9 1866066.3 1743573.1 1337293.6 1460991 1476088.6 1247111 1845317.5 1167036 1798026.7 1651633.6 2993534.7 1513595.5 852708.5 1516767.5 1638115.8 6657174.6 1183832.9 1220862.6 1112703.1 1424989.1 2409904.5 1852991 2813751.8 1088346 1322393.6 1934110.4 1134188.6 1012018.1 2012776.5 1195460.3 3044522.1 1255047.4 2873882.6 1211164.2 1550677.5 1293968.8 1073873.5 1895508 868851.8 808297.1 1120166.5 904247.2 1879593.7 1641162.4 2446825.6 1001499.4 2268951 1301808.6 6148949.2 1344364.9 1434417.7 4342205.1 2421732.7 1397351.1 3177387.5 917245.1 2351454.4 1864134.7 1120187.8 1266851.9 1913043.1 2158571.7 2980104.2 2000648.5 1168994 1331632.3 2592955.5 1893210.5 2140487.6 1470648.5 1273960.6 1194501.6 2474373.1 1772042 1222073.6 1034973.6 1748063.7 0 1043768.8 957236.8 1837019.4 1072764.9 2202203.2 1493349.4 1652548.2 1131773.9 935398 4227161.2 6197385.5 4408211.9 1600322.6 1116461.4 1357461.8 879749.1 457496.7 2343048.7 1430275.5 2132096 1148267.6 1753927 1903947.8 4241963.1 1025650.5 1578839.3 2087429 871048.9 647141.3 1106383.1 3876294.7 1729126.4 1308638.5 1197095.6 1630845.8 1139749 550573 2542481.4 3135915.9 1636743.2 4259791.5 2224273.1 2210690.9 1326592.5 1546938.9 1165232.9 3108504.7 2032817.8 1767237.7 1346009.3 291294.2 3780243.9 2602126.5 1321241.8 1661344 4737139.9 985194.5 1509796.3 843026.9 971251.1 3278723.1 1167614 1167835.7 720081.1 1687992.7 1585043.1 1125809.8 1987970.4 2050978.2 1925871.8 1358234.1 1200571.3 3673522.8 1072344.1 1539917.4 2543723.1 1808460.6 1124925.3 1404863.9 1034320.9 2379575.8 2905070 1570394.4 1523889.5 836396.3 2270961.9 1211754.5 3446614.1 2007992.6 1667408.2 926260.3 1390957.6 997740.6 1256026.5 3513288.1 1234804 0 1130698.8 1790356.6 1799433.8 1342282.3 1705309 2215968.6 3521167 1441532.4 2847683.7 934143.9 7676230.1 979119 111.3328_46.8 - - - - - 111.3328 46.8 4 111.519_292.3 21664722 15840900.3 1432420.6 2293150.8 11422315.3 8991155.6 10280785.3 12315393 22243351.6 10013493.8 15158686.6 12836889.9 11829620.1 11501342 11585398.4 8178053.1 11635296.9 0 16169028.8 21128984.5 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113870349.4 123388322.3 63751919.6 126225971.1 65920453 122277643.7 69994863.5 119213024.5 126357839.7 116025614.8 67658717 116566610.1 126071791.1 115553759.4 114656752.4 204204893.4 187905038.8 125093003.7 120007956.9 128612631.3 126201339.2 133236719.6 136066025.4 126203766 121700189.8 132877580.2 132211376.2 125991440.6 122162026 110729879.4 109715317 122187099.1 116542165.9 119899583.3 119422975.8 125509529.7 127388583.4 129060840.5 96830860.7 167779691.2 77639864.5 84755834.4 169050738.3 0 99354545 160556762.1 169229543.5 103426321.8 104111043.6 161094856 156292953.1 97839923.2 114061940 161156941.6 94593128.8 97710136.4 162108761.4 155722389.3 161669918.2 152327121.7 164891301 155242965.8 159215809.1 96261238.9 85578217.4 65390448.7 166851013.2 113828046 53921618.7 92854865.8 128952956.8 61733099.3 149671237.5 64412939.4 116626336.3 116932426.2 70896732.2 68194124.1 54302858.6 173524018.7 105700922.2 139775579 125519897.6 125400205.7 42882245.4 112398446.8 117222377.5 146627949.8 160156979.9 85065140.2 162931902.2 152370868.7 154171161.4 118096328.5 131375006.8 53276364.9 122119808.4 98064222.9 73123116.8 110517132.2 131263733.7 108874759.2 94326431 82944672.1 107441159 88654812.2 79446931.1 105510130.6 53284570.6 69401666.1 104422421.2 52750266.5 87888631.5 115354437.6 105243420.3 103252796.6 183622192.6 46506924.3 191196486.2 173459759.8 180018203 144865988.3 138722448.8 41914368.6 80204584.2 94525729.6 93624739 158341433.5 160162623.7 163290519.5 122598856.6 121508902.4 80450924.6 126186518.3 165955649.9 162978431.8 0 153243344.5 152632496.5 124915067.1 131801213.7 134135098.1 164759160.8 174534045.9 150394069.2 179586770.3 164839631.2 85010680.9 172219773.2 126796288.3 136423972.1 163870948.1 172354150.1 130435243.2 180854802.8 88785303.6 40651858.2 167988498.8 173164016.9 111953388.1 117916413 62967568.7 170097582.2 125794121.8 99124423.8 55333525.3 78661669 112952782.6 84214626.3 70062867.6 89899485.5 93062719.3 120340437.2 72182061.2 56946328.8 86186183.2 112946833.4 164128176 115849270.5 90098448.6 86469231.4 99398823.2 104602310.5 50537913.4 113043598 68928312.1 142041934.3 0 111378765.3 0 159238807.8 118572243 138996796.4 53371221.5 162517648.6 85242286.6 0 116531750.2 77863956.5 72070654.7 133696782.4 129087317 126965186.5 83063067 157344381.1 83124186.7 138254457.2 65275554.2 91687197.1 158910426.3 157414388.1 120364232.5 158523416.6 162157869.6 159928629.9 125084105.8 160758423.4 116544740.3 88168382.2 143781722.8 125087851 89691225.4 112348355.7 129383233.9 125166754.6 99756110.9 103211615.7 33435830.6 102268076.5 99118032.7 39885832.6 106633203.2 82606594.5 156243415.3 152777773.1 171377438.6 25997360.1 111.5407_235.3 C03657;C06986;C10335;C14093;C17018 14-Dihydroxy-2-naphthoate;14-Dihydroxy-2-naphthoic acid;Spirodilactone;Droserone;12-Dihydroxy-8-carboxynaphthalene;78-Dihydroxy-1-naphthalenecarboxylic acid;14-Dihydroxy-6-naphthoate M+H+NH4;M+H+NH4;M+H+NH4;M+H+NH4;M+H+NH4 Multiple NA;NA;NA;NA;NA 111.5407 235.3 4;4;4;4;4 111.5408_110.6 187718511 537057716.8 353854736.2 376007187.8 239802379.6 228028759 237291246.5 263575479.7 233723525.8 234930209.5 229084131.3 254643972.1 229652788.4 238058235.7 240307709.6 151198732.3 215691321.4 227902183.7 205073234.9 212847388.2 223726668.9 206987611.7 210342959.2 194380769.2 216271808.6 327875175.3 324774689.9 221841811.7 201305733.4 197640409.2 218414360 204975511.3 228278872.2 219166679.1 218997775.2 230258985.8 214432526.7 204727332.2 207940077.4 182256846.7 192268185.7 170152127.7 182739419.7 134915870.5 195884072.3 209437386.2 199086409.1 207885334.9 281429166.1 296569167.5 479048492.5 397107993.7 128540615.3 439147415.4 215826008.1 203464696 207784387.5 213122612.8 197049063.4 211978066.9 202633648.6 204889985.1 200212503.8 232654986.6 187583784.7 204607395.3 207745579.5 205523701.9 215112413.4 213479681.6 236001092.6 218731265.1 202273271.2 194884808.9 385448643.3 467584195.8 200893891 193954595 200575695.2 208574978.9 204391476.2 197529168.6 202641399.7 221639231.5 216154770.5 215971131.6 211040660.6 196775711 209467201.5 221582842.9 203807650.7 224353903.8 223449173.2 194505874.8 217928824.7 206965880 213605142 410435046.2 351685567 359863383.3 436965055.5 370265558.6 399953201.3 193964546.9 195046832.5 223727198.7 204086039.2 215824331.4 193889978.7 203459587.1 218025695.7 224054254.1 213399317.3 202508245.3 204714940.4 214867758.5 210981017.1 222228338.5 225257508.8 218998095.8 203092063 220783628.4 200166186.1 357252820.7 218758814.1 223260571.9 232804448.7 207445891.4 223070706.3 214500836.7 216802849.6 210700016.6 209416248 205689414.1 213452892 203769613.4 213653131.7 244096755.7 194594274.1 202393457.6 196377181.1 199328098.2 214322738.8 208960892.7 202672321.4 192455723.3 439873243.8 406007636.8 447112395.7 396827699.5 512676593.3 248563055.7 235757474.7 232051019.1 199876008.4 205629538 194330280.9 213454075.6 231877276.9 213029104.7 208744900.5 199039527.5 222713382.1 199435283.6 219263037.9 203303043.6 223664235.6 207191755.9 212242780.2 206628296 230192516.4 192687772.2 217070342 440304475.4 265421642.6 195888400.6 206433086.8 193903546.6 203394026.1 197482426.6 212419036 210797367.9 210521953.6 196290889.3 224163899.5 205822194.2 220300267.8 204111566.7 194166519.2 183759160.3 214863828.4 197471933.1 220779881.8 217103342 201833501.7 200762014.8 298864148.6 268639493.8 472095104.4 419162684.4 335786022.4 419818891.5 184595671.4 209020126.5 208870274.1 212415548.1 214892585.4 175845238.1 192729254.4 200916193.8 185533709.3 188769465.1 164620972.4 190830662.2 188741016.3 185111493.3 185175182.5 206864625.5 190266080.3 218020727.4 205663822.2 223110352.4 537957082.9 280727321.9 192564050.1 216787831.1 215837012 216555082.7 230929468 208222938.9 212568418.9 218071887.5 224463308.1 232834596.8 162693121.6 220437125 239402781.4 233625652.4 233636795.6 224750567.7 238312872.5 209584958.3 237504107.5 317860794.2 293556331.5 328264692.2 231835679.9 111.5408_110.6 C03657;C06986;C10335;C14093;C17018 14-Dihydroxy-2-naphthoate;14-Dihydroxy-2-naphthoic acid;Spirodilactone;Droserone;12-Dihydroxy-8-carboxynaphthalene;78-Dihydroxy-1-naphthalenecarboxylic acid;14-Dihydroxy-6-naphthoate M+H+NH4;M+H+NH4;M+H+NH4;M+H+NH4;M+H+NH4 Multiple NA;NA;NA;NA;NA 111.5408 110.6 4;4;4;4;4 111.7249_49.4 497544.2 0 2050864.6 2822511.2 1112313.8 989104.8 636423.7 520578.8 1466449.9 1671051 1286800 1102022.9 1112035.5 2766733.8 868306 3119655.6 552841.1 1214472.5 924351.2 1324861.2 1233158.2 1198869.9 465129.8 2538486.3 1076158.3 7981850.3 251761.3 0 1620213.2 722090.2 714762.4 0 562421.4 1094038.3 0 548741.9 545615.9 648737.5 2539409.3 976985.3 356764.3 815317.7 673550.9 1265499.2 1610116.7 584238.1 495545.3 5171531.7 920467.9 2620004.1 0 0 3626186 2630840.8 1442625.4 736577 523599.3 567525.8 3286575.5 835069.6 1126297.3 938603.6 4348156 1518813.1 995285.7 922653.3 7924828.6 638936.4 2213037.1 1357813.4 2094552.5 767121.8 1186850.9 1010146.3 2012719.8 271158.6 1266637.1 755964.1 760994.2 826698.3 1555735.5 716712.3 412768.4 383728 1472283.5 852319 1461552.8 648695.4 837532 665671.6 0 329149.8 0 438230.9 617563.5 745306.7 1165348.1 182246.2 3322240 925231.5 0 1968398.2 2164364.6 1395346.4 1460470.6 788235.9 516367.6 743577.1 602673 569672.1 885736.6 577747.1 1241553.4 599293.8 944951.2 956735.9 462961.7 2088044.2 1034811.9 457296.9 1769795.3 1569354.6 852838.5 4425236.9 1170935 1699514.2 0 56980.9 1004840 3821998.9 638724.2 561921.5 2477063.5 837030 326996.5 607063.6 131951.4 0 320675.8 3818473 3233201.6 905048.9 2997825.3 0 462583.5 689076.3 5922432.7 0 0 0 0 0 723502.9 971711.1 294579.9 0 2318998.2 3473266.8 0 815659.6 4249835.8 70959.9 0 485611.1 4495762.6 374755.4 854807.8 1635859.4 1219738.8 2026861.4 2186768.8 856289.9 1182521.8 0 0 370627.7 301766.7 319164.5 1121840.6 109827.3 645060.8 585293.5 0 876938.5 367364.2 3290548.1 1466399.6 2938062.9 955683.4 1226500.3 989869.6 613487.8 1099178.8 747269 1973492.5 5487752.4 0 0 0 0 5109464.9 0 1175492.2 2528871.1 1488544.4 801727.9 2525630.4 787044 860218 782504.7 584753.2 584483.6 1573171.7 715144.6 877202.4 1085078.7 1209225.5 1422989.8 1578010.5 850332.3 1012230.1 1675727.4 8058592.9 3415339 621352.8 840681.5 783185.4 606611.3 1092718.4 1331359.6 1497301.5 438293.2 536231.3 1102557.5 0 1121204.8 353423.3 780780.5 858383.5 2946230.9 1028963.1 645440.4 999246.7 626121.9 3721829.5 0 859500.1 111.7249_49.4 - - - - - 111.7249 49.4 4 111.9683_85.3 3441523.7 1099886.4 696630.6 1558920.8 1285984.9 1040038 1532896.7 3335714.1 1358985 1455690.9 2075278.7 1589525.6 1206975.6 2092929.8 1744084.4 1070330.3 1133358.1 1519079.5 1601173.6 245690.4 1877512.8 552112.9 518597.3 1149780.8 455278.3 1347504.4 994418.9 1034574.1 536343.5 389335.6 549989.2 105266.1 456073.2 772230.7 846353.3 351508.8 997553.4 2723808.5 581121.2 623340.8 2856.4 1912728.5 352600.9 1233081.4 226275.9 481620.9 1084055.4 0 260207.2 721032.7 0 2128266.2 1539943.7 1329981.1 2478277.8 1112833.7 879548.7 302319.8 662267.8 1235874.1 1499446.1 705434.9 370176.3 503859.6 1636008.7 1469242.6 1564870.4 340942.7 1237937.5 667939.4 1194568.2 129402.6 1135305.4 2239921.3 1036724.9 1376358.4 1707075.6 1620858.5 62360.4 286943.6 1134602.3 1107050.1 2168988 579959.3 0 627201.4 896286.6 871349.2 383513.2 4496527.8 1158009.1 874835.1 1476958.3 554726.8 443581 427579.9 522676.2 1910465.2 536570.6 0 455314.5 2145660.9 1988038.9 1575191.8 350205.7 954337.3 2511815.9 217607.4 1444680.4 920040.4 1164720 672716.4 1995645.5 1391531.4 2663550.4 465351.7 2799771.4 520030.8 432373.8 1106995.4 122122.4 2073500 253915.6 886177.6 97433.1 1110344.8 464727.4 2768040 2267938.9 808023.6 334808.5 553169.6 1452173.8 274425.7 104671.8 709850.4 667477.9 883077.9 140216.5 893975.4 396466.1 124910.8 1329169.5 601827.2 309137.7 583093 2023808.4 732239.6 1085085.2 841072.1 1347825.7 0 1542451.7 169949.3 2398324.1 178137.2 1003584.7 1449924.6 984107.5 1203956.7 0 1923809.4 1338818.1 1098873.9 1246099.8 720140.8 1203600.2 906958.9 1459840.7 1217570.4 863111.6 539632 776447.1 1326151 0 585778.4 0 1692099.2 1308998.2 672996.7 725508.3 536115.4 0 447243.5 1917117.6 1286108.7 2120185.7 981403.6 1312522.8 218210.5 0 283611.8 0 1477012.3 418059.7 0 3570668.1 1308116.5 716878.1 1395864.7 1682521.3 1052163.8 413190.4 1195499.4 156183.4 1593476.2 1045245.2 2286250.1 1035116.8 586610.7 1777410.6 164518.3 2533865.1 1611071.6 1611089.5 375519.8 803431.6 2341783.4 450591.8 1691692.2 153820.1 0 417416.6 410339.2 303626.8 1114653.5 189969.9 672296.9 389016.6 218920.3 586925.8 0 1273197.5 1013193.4 3758439.4 373458.3 388349.9 1690988.6 524463 854335.3 864000.2 1404371.7 480057.7 813918.1 1053047.9 244768.1 157990.6 111.9683_85.3 - - - - - 111.9683 85.3 4 111.9844_293.7 1554500.8 2137494 1603080 1642614.2 3250429.2 4286388.3 3864039.4 3742838.9 4372244.5 4091326.9 3957401.9 2995471.1 3859425.1 3229132.8 3520980.2 3420070.9 3020349.7 3790072 3133696.3 3212695.5 2928620.7 2885472.4 2546719.3 3096020.7 3205510.1 1243091.7 1432578.4 1819654.2 2703576.4 2285132.7 2393168.2 2030478.4 2151112.6 2002431.4 3153605.6 2016874.7 2193720.1 2426117.8 2480198.5 2260650.9 2351744.1 2252601.3 2420765.3 2159757.9 2159621.7 2109517 2142715.9 1986724.8 935261.6 1329521.5 346945.8 706271 1496275.4 0 998729.4 1679676.8 2230942.6 2111067 2628015.1 3489082.4 3280677.6 2700683.1 3267933.8 3115344.3 3465450.2 3593126.2 2919480.1 4034745.5 2931916.5 3040689.8 3340889.2 2597264.4 2892273.3 3478585.4 1524463.8 166375.7 938415.9 1803299.4 2356654.3 2771147.1 2629424.3 2687730.1 2472581.3 2388764.7 2623147.3 2868042.6 2465600.7 2325420.1 2662290.9 2494612.7 2982289.8 2187463 2681472.7 2116573.3 2550734.2 2579529.6 3015022.8 1584245.5 184196.9 159693.2 0 140904 195988.5 1839483.2 1743993.6 1450702.1 2090828.5 2065039 2569442.6 2309495.5 3648859.1 2843319.3 3811881.2 3158305 3009145.6 3099036.5 2968299 2384144.6 2364162.3 2402955.7 2288260.2 2705965.1 3334426 108114.6 1366195.1 2683519.9 3404500.3 2066570.5 2047727.2 2725986.1 2253139.1 1833668.8 3217323.1 2806245.7 2606515.8 2185518.4 2719400.5 2733563.6 3396695.5 2603590 3471915.8 2142392.8 2639306.8 2358617.1 2464706.8 3735878.1 1727824.1 945102.1 0 19693.8 665314.7 1751019.7 1609594.4 1461349.9 3856857.8 2032059.7 3123937.9 2205319.8 3550004.8 2728823.9 2688240.5 3112808.1 3341722.1 2830463.2 2677585.2 3320006.5 3416661.2 2674289.5 2392730.4 2585098.5 2447775.2 3559254.2 2738208.8 128681.1 1206542.6 1730913.5 1847591.7 2936194.4 2446528.1 2370918.4 2344702.3 2221000 2317794.3 2580510 2356479.5 2052938 3239476.2 3087586.4 2868771.1 2569218.1 2009936 2128192.5 2408080.6 1944262.2 2680891.8 2378208.4 1555249.6 1072191.7 303912 0 730030 0 1357236.8 2862262 1925779.4 2491770.6 2270642.5 2262551.2 2301278.6 1965089.2 2672251.6 3519823.3 4785832.4 2507206.8 2437538.1 2530560.1 3147049.5 2689593.3 3120955.5 2911550.4 2543974.6 2614684 1756629.2 0 0 1626623.1 1668142.5 2254964.9 2458203 2595714.6 2319600.7 2525078 2031360.7 2439793.2 3149544.3 2770469.2 2430152.8 2145728.5 1925608 2080354.8 2218099.2 2932985.1 1863149.3 2064710.3 1626168.3 1147845.6 1715218.6 111.9844_293.7 - - - - - 111.9844 293.7 4 111.9962_90.7 755851.8 649863.8 536074 527175 558431.8 580352.1 567660.8 636611.2 617812.1 596066.6 573524.7 579796.2 557952.5 562325.7 543086 548162 538869.2 498735.9 545300.9 533477.1 572936.3 460265.1 517834 534132.2 508991.4 444886 0 468447.6 0 550269.9 633348.2 483755.7 468375.8 461365.8 946818.6 449213.7 500265.1 446339.5 453768.9 505780.8 516390.4 525379.7 474218.8 497366.4 486783.5 461079 503555.2 479754.2 464272.1 17650761.3 0 0 0 0 0 0 0 0 243036.6 0 0 0 0 0 0 0 0 0 3916711.8 0 2857030.7 0 502229.3 0 0 0 0 0 1173647.8 0 8481387.4 0 0 0 0 0 697447.6 1340844.8 0 0 0 0 0 386196.7 1808596.1 0 0 0 0 0 0 0 0 0 606311.2 344543.1 440232.2 591570.2 458834.8 0 684589.1 562676.9 671273.9 623891.8 550592.1 759095.3 728840.9 834817.9 657103 727165.1 740148.5 619064.1 526605.1 374989.9 534758.2 1042749.5 486485.2 834455 941264.5 668643.8 632242.6 0 460781.9 0 596602.6 3295326.1 2389970.8 446177.6 0 504543.5 733049.8 695118.8 732228.3 705515.4 719379.5 0 0 0 0 0 0 36115.2 282544.6 346393.7 0 345059.3 423419.6 447658.6 422928.8 380150.9 325608.1 290170.3 227371.7 355846.4 319017.6 270134.6 460462.2 380104 626567.9 340247.4 346051 402815.3 362544.8 0 278589.5 10533816.7 318870.2 2910193.4 881472 157294.3 0 0 219579.2 0 0 356096.6 0 327961.4 348546.6 1968372 321786.1 0 317963.7 341685.8 315752.7 2377998.7 0 0 0 0 0 0 1549167.5 2883248.3 3427999.7 0 0 0 0 0 0 0 738768.6 0 1146095.5 1131793.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1895906.2 1480645.2 0 0 0 0 1801134.7 1279086.7 0 0 3994497.2 0 0 0 0 0 111.9962_90.7 C11041 Chlorthiamid;26-Dichlorothiobenzamide M+H+NH4 Unique NA 111.9962 90.7 4 112.0063_98 2042744.8 13195405.8 10659482.4 10945840.7 4124467.7 2878452.5 3243102.2 2616845.1 3815743.6 2809733.9 3107754.9 2617636 1998777.1 2279178.5 3555615.1 2276190.6 3241541.5 3642464.3 3019672 3025715.9 3267939 2789245.7 2277787.1 3475606 2613334.4 14573915.6 13981633.4 1875879.9 4134290.4 2970794.1 3290356.5 2488184.5 3836272.9 3775718.1 4779722 3572597.9 3801208.2 3113990.6 4010304.2 2511587.6 3864263.3 3103880.9 4215639.1 3376604.2 4684467.8 5029956.6 5524851.1 3733976.8 8998657.7 7972194 19487256 18875815.4 16982976.7 16095717.4 3134643.4 2988641.2 3600226.8 3847142.1 3002023.9 3014561.5 3906419.7 3249798.4 3673107.8 3292569.8 4567829.5 3743947.9 3397169.2 2935063.6 3249930.4 4001722.1 2655866.2 2760420.8 3159322.4 3312133.2 13854455.5 13595723.8 3222845.2 4358039.2 3429984.1 3353110.9 3274198.4 4615913 4806921.7 3719185.4 3244569.4 3193036.3 3054780.1 3422760.7 3334956.7 2690618.3 3368815 2804368.4 2223369.1 2725897.1 3654417.4 3512991.3 3073390.4 7916831.9 7768532.2 12723109.9 15343309.9 9854503.1 9049355.2 3049516.7 2807288.2 2564754.9 3249848.3 3037957.4 3221354.9 4105873.1 4097922.4 4654318.9 4208920.6 3670184.7 4295258.6 3254578.6 3139472.4 2699394.5 2894651.5 2720215.9 3377390.4 3868641.3 3256071.6 9350440.5 3969534.3 3185746.7 4492767.4 3610815.7 3225456.6 3469932.6 2335977 3119115.9 3309739.5 3777950 2198139.3 2760317.3 3197337.1 5091331.5 3127906.3 4021132.1 3643918.5 3152841.4 3917750.1 2917630.2 4040527.1 4815901.6 14914031.6 14478318.8 22456703.8 13003307.9 14335624.5 1485144.5 1965547.5 1834320.1 2913876.7 1793632.4 2048722.7 3603507 2082759.3 2677146.6 2953687.9 3546871 2290675.1 2711367.5 2654863 5406955.4 2865739.1 3325421.9 4740081.2 3637887 3670100 4488609.4 3117611.1 17849423.8 3000979.9 3487517.2 4266271.3 4332766.3 4112674.4 5486557.4 5072852.7 4534561.8 3185837.4 3846617.1 4002307.2 3844999.6 4194561.9 2790012 5248126.9 3208169.5 4148400.4 3906941 3979176.1 4305149.7 3317259.3 3911681.6 12070809.6 5639917.4 17942286.3 19332757.1 11581242.7 11360799.6 4217226.7 3210357.3 4323924.9 4573974.4 3468043.4 3622540.6 4082380 2864631.6 4441781.9 3941397.6 1003032 3757796.1 3916325.9 4502012.2 4081491.9 4550718.1 2720244.1 3728446.7 3752925.2 4114504.2 16459943.2 16224721.3 4045928.7 3771570.9 3550598 3762745.9 2965478.2 3165345.5 3170759.6 2291369.4 2732956 3276346.9 2680807.4 2487972.6 3800028.9 4609638.5 2484289.3 2371112.9 1972416.5 1829410.6 2942489.3 5605811.2 4932510.8 7864527.5 2645897.5 112.0063_98 C07294;C19056 Methylarsonate;Methylarsonic acid;MAA;Chloramben M+2ACN+2H;M+H+NH4 Multiple InChIKey=QYPPRTNMGCREIM-UHFFFAOYSA-N;NA 112.0063 98 4;4 112.0105_91.2 0 457581.4 1517676.9 2898744.3 253757.1 280037.6 4331982.7 478750.2 0 292832 218065.6 592205.3 423454.5 2316424.5 0 536470.3 255836.9 1549536.4 725901.4 209818.2 132831.9 3247555.6 293785 0 158039.9 555804.1 0 1325337.3 0 52352 1312808.8 7919587.1 406966.2 44095.8 147127.5 504301.6 246673 120670.3 1867070.2 519491.9 578929.8 310024.6 0 859277.8 0 0 317743.7 71878.5 3175.2 332782.2 0 0 6717086.4 2102337.8 0 0 0 0 2494301.5 0 0 102912.6 131495.1 0 2572488.7 0 0 0 0 0 606878.8 958336.5 0 533661.6 0 0 0 0 104574 207214.9 333756.6 0 0 122959.8 0 123397.5 779133.3 0 116654.8 0 0 225576.3 954807 0 321413.3 0 113488 0 0 0 0 0 0 0 0 0 0 0 404511.4 0 0 434122.9 1291407.8 6097969.6 7140304.3 1137170.8 835166.6 443735.1 438879 448820.3 419611.8 0 441852.3 346909.3 0 477803 0 523735.2 579261.9 1249395 470264.1 0 844495.9 0 509194 858586.8 834730.8 0 0 537099.1 537491.1 1551087.1 0 480708.8 458642.2 0 0 0 0 0 0 0 0 233542.7 0 367268.1 371023 477775.2 2605309.8 0 367895.7 393925 335641.9 685029.2 553130.2 144790.6 0 187048.8 362409 1550100.5 405107.4 693399.6 2627803.1 0 2421057 0 1543445.1 918243 2494228.2 157798.5 0 0 467173.5 0 0 423394.8 0 503965.8 503696.3 284629.2 319636.7 0 2445945.7 645420.7 329514.1 1946543.7 0 0 0 0 0 0 316122.7 1022219.9 2301183.4 0 0 0 0 490116.9 0 0 2947246.8 0 2037315.6 84630.3 0 315615 82568.9 2118447.1 0 0 0 0 0 2775311.8 0 0 0 0 206221.9 0 1286094.8 230303.2 265683.4 130156.4 0 1508120.4 0 202981 1563580.6 437115.6 157346.8 669267.3 0 0 142872.9 112.0105_91.2 C12284 Saccharin sodium anhydrous M+H+NH4 Unique NA 112.0105 91.2 4 112.0179_229.3 75045730.7 0 77624427.2 57651964.7 150221521.5 94535112.7 0 100083489.1 112233597.2 147811551.5 45398183.2 106389093.9 29290486.5 0 126271515.8 67721234.8 216280615.4 343403232.7 121040033.3 275631849.2 167516985.8 110395000.8 129382657 165342327.9 286100288.6 46065071.2 56657993.5 180942607.7 145300733.3 74772456.3 141605134.3 153931610.8 0 225434619.7 348513250.6 149423417.2 93542593.3 54046714.8 146347360.2 38056771.1 152770191.1 0 188222590.9 85086460.8 125663003 222745127 0 103391589.2 170269849.6 49201485.6 34340069.6 66153340.4 25189001 13554989.8 37785177 0 0 124897767.8 152271218.8 159556156.1 79535238.2 122961731.8 190405901.2 0 278232447.4 128246671.9 0 87808060.2 156929532.4 230728157.6 139832134.9 9414067.3 0 0 167203010.5 41304236.1 63797468.3 51492438.9 153503361.2 95620642.4 117838257 36849349.2 92183839.5 147760623.3 140327799.2 236220966 0 156933518.9 172871904.4 246214978.6 114615970.2 134138215.4 206503575.4 222577583.6 219443758.4 162622503.2 320094418.5 49222592.4 42699969.5 0 66738488.9 103122361.5 69469177.2 57990103.8 46445507.9 44839602.8 38309505.2 46935011.2 230707795.6 109604060.4 168172624.1 169631784.1 153607930.4 0 0 148485081.5 230130554.1 0 190501910.1 58330305.1 0 59131051.1 0 44454628.4 0 106120232.9 146984359.6 160141926.7 222149599.6 180512118.5 0 225044784.7 53001081.5 96158515.8 0 159428586.9 0 359670824.2 228591706 0 190596033.9 26683665 111863717.4 231318312.6 239460133.4 102323209.7 128225677.7 100660038 38948934.3 48987722 49636471.9 0 119410565.4 99480630.6 0 218091963.2 173446396.4 113931276.8 0 109585440.7 79290306.1 150218021.7 149972216.6 130040933.7 248313646.9 248470797.9 240662396.6 264331220.3 64861337.2 164535273.3 33513732.1 0 75631130.9 147957364 105319977.9 0 237082261.1 92970949.8 49692094.9 151664149.6 0 0 0 153216578.4 0 224105694.1 206843065.3 201122716.1 0 154656623.8 282943161.1 85510607.9 0 160769186.7 77041767 160907833.2 0 106509083.7 39580591.8 60572996.2 77739046.3 0 10187144.5 181493915.1 0 0 119452534.1 42606077 152775007.6 0 0 128070349.6 128318689.8 143519431.2 91329430.6 246505413.8 230844046.1 0 260894964.7 112560231.6 242863645.9 20269769.4 22832060.2 7451482.2 98960103.4 0 114115797.6 0 0 65519997.4 202008887 0 0 130543392.2 65593718.4 177472921.2 216440075 232279949.3 241948292 187753395.2 244169595.1 157008242.3 0 164668569 0 31284302.2 0 112.0179_229.3 - - - - - 112.0179 229.3 4 112.0237_90.4 2232110.3 3227745.9 1539212.6 1004517.2 1461774.7 1424963.8 1627450.3 1469530.8 1281678.6 1497063.4 938814.9 1233167.7 1105528.5 1448172.9 1296777.7 1299877.8 1122314.8 1678132.2 2218157.7 1418175.2 1446469.3 1315923.2 1276028.9 1284082.9 1210390.8 868807.1 685184.8 1240594.5 985663.9 882709.2 984014.8 871319.6 933795.2 905353.9 1403937.3 960771.4 790477.3 1030088.2 1321415.1 1275375 1363498.1 1124719.1 884113.9 1135023.4 1154654.1 1017378.3 975854 1465132.5 784311.3 898328.6 1393856.4 1069847.7 1568941.7 0 1641051.5 1084452.9 1603050.1 903774.9 1364763.3 963547.5 2070562.7 1397791.4 887633.3 1980717.3 945101.7 953931.9 1624975.1 1231842.6 1362564.5 1050090.2 1836481.5 1187762.8 1132284.3 1252828.4 540433.4 349504.5 1415966.4 487222.9 1691639.2 869619.7 809187 1060407.3 887262.2 1309608.4 1006163.7 954253.5 1047158.6 980002.3 1438173.9 1756672.2 1119442.5 1040228.5 1635834.4 1150417.7 1602593.7 1006474.6 1446300.1 378434.5 1043036.5 1023896.7 767585.3 0 474753.2 892366.4 773338.1 783552.6 1338337.6 848053.2 1191768.6 1099562.9 1209733.2 1027098.7 1309108.1 875409.9 881809.6 1102966.5 917645.8 1209667.9 929682.7 1167548.1 1323945.8 1351617.5 1937688.8 595680.9 840144.5 1462639.5 1237006.1 1529910.2 1131122.3 843300 1171705.2 2176309.3 1356520.5 1453229.7 1357359.4 1256453.6 1436812.9 1279131.2 2183032.3 1196951.1 1226211.2 817485 1285246.1 1336143.9 1169503.4 1792358.5 1778398.1 0 1505919.3 1362277.3 165659.6 574484.6 877857.6 1421282.6 1133184.3 1182044.9 1444920.1 929895.6 1151531.3 1190219.4 1519781.3 2051932.9 1355891.7 1359736.5 1202843.7 2087714.9 848816.7 1573032.3 995288.2 929690.4 1037053.5 1307009.7 2173734.6 1108153.2 981833.1 953475.7 996973.2 1074449.5 1265214 1741090.7 824854.1 1499025.7 1168197 1049682.4 1023753.2 1142224.4 1527050.3 1711309.3 686747 1208820.9 1287372.6 961467.5 1129274.2 1780694.1 1011988.4 459443.7 413705.4 931831.8 1614998.8 985037 715356.7 1087810.4 1394040.7 1514811.1 978571.6 937227.4 1198853.9 1585987.7 1069096.9 1204483.6 993032.6 1113702.1 3117468.4 1123516.1 1051654.1 992966.9 1130300.3 1086929.8 1195718.2 1084589.5 1850722.9 960058.6 645122.9 327979.7 1038068.9 980183 936539.6 1158619.7 1008663.3 1280763.5 934844.9 1266047.4 1216414.7 1142761.5 1316510.2 1157913.2 1525613.1 1101644.4 1392877.2 843861.7 1102883.7 992520.6 1478221.1 939677.8 971113.1 2519436.5 1079608.7 112.0237_90.4 C11473;C14179 Thiocyclam;Evisect;Sulfoacetate;Sulfoacetic acid M+ACN+2H;M+2ACN+2H Multiple NA;NA 112.0237 90.4 4;4 112.0353_123.4 0 0 5518860.3 2910509.1 3367972.5 4076463.2 6284880.2 0 0 0 5671541.6 3794652 0 4481638.2 0 0 3663522.2 4028993.6 0 5128772.5 0 5057174.5 4185308.8 0 3069164.7 6804291.8 6158953.9 0 2918157.5 3786530.3 1066613.7 1769656.5 5060058.2 4529020.1 2565149.8 5385996.4 5126875.8 4358965.4 2873891.7 1498128.1 4024724.7 0 4128865 4615652.7 2353750.2 2934712.3 3698346 2915923.3 6683311.1 6491678 8477194.9 8864107.1 5601182 7667931.1 2640046.2 2551041.7 3367351.3 4516320.1 3884308.5 4767545.5 4353519.8 4512776.9 2917893.4 2553121.6 2468237.4 0 4096552.6 4925101 4489721.2 3809519.4 3051525.8 3743724.1 2414863.9 3895486.2 8797466.4 9750782.3 3396542.7 2551478.6 4936456.3 2891685.9 3770271.1 3229789.5 1781895.1 4836286.9 3965437.2 4525029.7 3097081.5 4419536.7 4187435.8 4032985 3706973.8 4251926.2 5140149.6 0 4718262.5 3342267.9 3272714.9 4549054.6 6217396.3 6467494.6 6757503 8363536.3 5868199.6 4885945.4 2418309.9 3432917.4 3578978.6 3804569.1 4102170.2 4863197.7 3097313.4 4343934.8 4438915.1 4509431.4 0 4290638 0 3010936 3399199 5107356.8 4365547.9 3265523.6 3697028.7 5251432.9 4263839.4 3332540.8 0 3070655.8 4186610.3 3958542.4 2431454.1 3735544.2 1762310.2 2048193.2 3673057.1 4555921.2 3108162.8 4559877.4 4681220.4 4183446.6 4046021.1 3385719.7 4877139.2 0 1542489.8 4403127.2 8651823.9 6045188.7 10271747.4 9791853.2 8018816 5115470.1 4874631.3 3452190.9 0 3691355.9 2466932.6 5354877.5 0 3125447 4069174.9 6512308.6 4341915.7 3011157.8 4829809.4 5786358.9 2689469.5 3726527.1 3997994.2 2439053.2 4318237.9 4907696.4 4834042 5417338 2760644.1 3155440.5 5913103.5 4105213.6 4919926.4 3791047.2 3135506.7 4525210.9 3442855.8 3785126.3 1544632.4 4228725.3 4034037.4 2638814 2212577.8 4717621 4026146.2 2173198.8 4876796.1 3181860.7 3382319.6 2833869.5 6233766 1964675.9 7210574.8 6741518.9 5864649.2 4740754.5 6109268.8 4023846 4090385.8 2713288.2 4479163.4 3989282.9 3025623.2 5062070.6 3646633.2 3718302.5 2498362.3 3375721.7 4947354.4 2916493.6 4252261.9 3578396.3 2246125.2 4930742.8 3869804.1 4038697.9 7716308.7 9400738.7 1062873.2 4464278.5 3330241.2 4866050.7 1994887.2 4896176.5 3722091 2517414.4 3785706.6 5480648.9 6157171.8 2690265.2 4424024.2 5832640.2 4705309.4 4773398.6 4035332.9 1613354.4 5334094.5 2891807.3 3051758.8 5375594.1 1116007.9 112.0353_123.4 C06648;C19168 4-Chlorobenzaldehyde;Benzoyl chloride M+2ACN+2H;M+2ACN+2H Multiple NA;NA 112.0353 123.4 4;4 112.0376_294.5 10653305.6 15804043.8 14707295.2 9035117 9592252.7 10449849.6 12568950.3 13827787.4 12243663.2 6355573.8 11150401.9 12464546.1 10041241.5 12620126.5 11617475.2 4809059.4 12877515.5 10786902.8 12984666.9 11661634.8 10338891.4 11717554.8 11696616.2 10839454.3 11108792.9 4858815.8 3008101.8 11038816.4 11948704.4 12599584.3 7844093.3 12193505.3 9374366.9 11752230.4 4952824.7 12580660.6 10966327.6 11164217.4 13153028.6 9940766.3 12016031.5 11754489 10406852.3 8084343.9 13865521.5 8894458.2 13598145.5 10365033.2 14544231.4 4829498.6 7611359.4 14033332.1 12459581 9117340.5 7656398.7 10101692.9 10335863.4 13168873.7 9632439.1 13275605.4 12878626.1 11278567.2 11387758.4 6843638.6 12652958.7 13199651.2 10069594.5 12054162.8 13013518.4 12202823.1 11492763.2 14244225.5 7671903.8 10926651.2 9583348.4 7298832.9 15077404.3 5139333.1 14439727 6011728.7 0 10965740.7 9126722.7 12240175.7 5216964 14054401 14234649.9 0 11535494.5 8069857 0 5423412.6 15093104.8 10090830.9 8293277.1 11617156.4 14575656.2 13002125.7 8936241.5 9760131.6 8154489.6 14012675.7 11424221 11271532.5 10601462.4 9446368.6 0 7004962.7 12059576.6 0 12348662.3 10990351 0 12861676.9 9034553.7 11695292.1 6978217.7 6321093.6 15610919.7 10709727.8 13986515 13057050.1 14549376.1 12778816 8497790.3 13449463 8956143.2 10810764.5 11018766.4 15258535.2 7665433.9 5955006.6 8367565.9 14631929.6 11087118.8 12312051.3 11078279.5 11395717.1 9979744.1 14290232.2 15156587.9 12803686.4 9141052 13294760.9 3053886.2 10679862.2 8933461.5 6310555.7 8426183.1 14093957.6 12871875.2 13997028.5 12758626.2 11228469 6397361.9 11761025.7 16938659 18341911.3 8706481.5 9346592.2 7706126 8893178 11615499.5 10662950.9 7411174 10299304 8941544 13390615.7 11331755.4 4327548.7 10704507.8 7728284.4 8837671.1 4538761.3 10125742.7 8159878.7 10203843.2 10642243.6 8274157.3 7602628.5 11051458.2 7671934.6 7699994.2 9596603.8 13724867.2 12295857.5 12264998.6 10452253.8 7402403.6 9857397.2 10389641.3 8531772.7 10571112.1 5910848.4 10937805 9432123.1 9451089.6 11728947.9 13294152.7 13029707.6 7486425.6 10230452.4 11813832.9 10758008.7 9933490.8 9541521.4 12662054.1 13634171.2 12672050.6 9621000.3 10333883.6 9914733.2 7763028.7 4473776.3 10200502.9 7411721.2 5746135.7 10420278.2 10450692.1 11369748.7 9069724 7216295.2 12485316.3 8322864 6955019 9929852.4 13236680.5 10413124.2 13058540 10846858.6 13776189.4 3628896.8 10444565.9 12525985 13636907 12013686.6 8029179.6 7512486.1 14329209.2 8241894.4 12831794.7 15503652.6 10896131 11411554.6 11794108 12814318.2 6341330.4 112.0376_294.5 - - - - - 112.0376 294.5 4 112.042_242.4 3673753.6 2614929.6 4006383 5023318.4 2476923.9 2501378.4 1543821.3 2194530.2 1558377.6 2500358.5 1940813.2 2056000.4 1953966 1699247.6 2438232.1 4084955.7 2704841.9 1332766.8 2340874.8 3823813.9 1385119.1 1708888.5 2408816.6 2637859.4 2607729.2 2315384.9 1728316.8 2589305.7 2681802.2 4644948.1 3933028.4 4008087.1 1668211.2 2693195.9 3938698.6 940917.6 1248352.6 587093.6 3227439.4 1090425 1295273.4 2828041.2 2868785.7 3094285.8 2421492.1 592261.4 1024513 2004534.8 2358991.9 1587058.4 1234466.3 5777213.8 4022257.6 2913148 1163180.2 2542254.7 2202786.4 2443352.5 2271602 3620285.4 957244.8 1568880.7 1023548.1 1513877.4 3072195.9 3307861.5 2379795.2 3553008.6 2654575.5 1438198.5 2857241.7 3715832 1783877.6 1598367.1 2773903.9 1839019.5 1272994.9 1286702.8 1056453.1 3518418.1 4346841.6 2235463.4 935041.1 2615627.1 1760618.4 1330079.7 1478913.7 1655161.8 1597076.3 3833689.7 1956216.7 1958202.4 2374111.7 2080463.4 2155054.4 3162055.4 2193728.4 939539.4 2908072.9 3593317.2 1104891.4 5221153.6 4504832.6 2815507.4 2732024 2271417.7 1317835.4 3604813.3 3537555.8 2697221.1 2093832.4 2855547.5 4341095.9 1185968.1 3104801.6 1909288.4 3276474.9 2288269.8 1723393.1 1765795.4 2117008.9 2558411.7 898540.5 2709228.6 1742527.5 1689110.5 3493755.4 2625571.8 2645790.1 494937.9 1903989.2 2087498.3 1954322.7 2906898.4 1059831.1 2232398.3 2489621.6 5222557.5 2046267.3 2283257.6 1847840.1 3166697.3 2416556.2 2057996.5 838614.1 1293035.5 1961168 1747233.4 3251418.7 2432624.1 1721678.9 3586493.1 5464875.4 1001854.4 1796757 1404611.9 1224591.7 1653414.2 2182714.1 3368787.6 4212326.3 686634 3456966.7 3896949.5 1930950.4 1560724.3 1938756.3 1851373.8 2243567.4 1529216.3 1408966.7 3417137.6 2593277.4 2296479.1 1614957.5 719828.4 3391157.5 1562374.2 3672514.1 4121406.7 907500.2 2322810 2430824.8 1221072.2 2413104.2 2942278.2 2375002.9 1694267.8 2855854 2145670.8 3704595.2 1789341.1 2148529.9 2774686.1 2054325 1186969.2 2462462.5 1655350.4 1961293.2 5355193.8 2760026.8 1035349.5 2275223.7 4200453.6 1311461 852528.3 1090446.5 2813974.1 3597161.4 1337059.4 1784144.9 1932648.1 1358551.6 2685485.8 2163606.5 3633785.2 2594182.7 2329363.6 1692457.7 2347330.7 608786.2 2198831.9 1340760.6 2193765.2 2322175.8 2090808.6 1645896.6 1149872.2 2427314.7 1880553.8 3340829.3 1834862.5 3933029.8 2656829.9 1968994.5 2792492.1 3661183.8 2816436.5 772047.1 1303191.5 2316796.1 1772610.3 2037095.3 3580998.2 2579421.8 3686505.5 2844542.5 112.042_242.4 C11142 Dimethyl sulfone;Sulfonylbismethane M+NH4 Unique InChIKey=HHVIBTZHLRERCL-UHFFFAOYSA-N 112.042 242.4 4 112.0617_122.9 1676487.7 1098933.9 994593.5 2556250.1 2487560.6 3082500 4175852.2 2357760.7 1067815.4 2933536.1 1509136.9 2872608.2 3400665.4 2956657.1 2201263.7 3512516.1 3529520.3 4947080.5 3813916.5 1896962.4 3018618.1 1708484.5 3554718.3 3742365.2 3955491.1 1327339.8 2072803.8 3396495 8414168.8 0 1825263.6 0 4586366.1 4464492.8 5777585 2563960.4 3176878.4 2818564.7 2127344.9 5322025.4 2507376.9 3838083 3861261.2 2605477 2420408.4 2929662.1 2360537.1 3656557.8 2381029.3 1862988.7 1452422.9 2716183.3 1566990.6 2076425.1 1899187.7 3466915.8 2462731.7 3368223.2 3460121.8 2442221.2 9951938.8 2318272.7 2436927.7 2762658.7 2348007.1 2337338.6 3478705.3 2303670.8 2284615.6 3216790 2765193.8 3729637.5 2830583 3239044.7 2537276.6 2680357.1 2228989.2 1607207.6 2032299 2759318 2430500.4 1769614.9 2273486.3 2260227.7 2323494.8 2601357.9 3021701.5 2401174.5 3745668.2 3150345.9 8098675.5 3872693.5 3268477.8 3124407.1 2654772.4 2439427.1 2483128.3 1800033.5 2329169.5 2624906.7 3321887.4 1531001.7 1778211.9 1961468.7 3122276.1 2093816.9 1812811.5 1532496.6 7826448.6 2714621.8 3359552.2 1964912.6 1749998.4 2020293.6 1531301.9 3290888.4 4219184.9 2545281.6 3425929.3 2376220.4 3207639.5 2524243.1 4134248.8 1411463.8 1493820.5 4234400.3 1683021.5 4240954.2 2545023.2 1817621.4 3693385.5 2623999.9 3195656.1 3287552.1 3734608.6 3849347.7 2723929.8 7967673.8 3694572.2 2310951.3 3374474.3 2828902.9 2039944.8 4145312.6 2992127 2407654.7 1905864.6 1959114.5 3540560.8 3224307.3 1537717.8 3960934.1 3135959.9 2702232.8 3584434.2 7423397.3 5040835.2 3470551 2438075.9 2783731.7 4429750 3846371.2 1947264.9 3680178.1 4239143.1 3690613.7 2426135.1 3466756.3 3963127 2604960.7 4376151.7 5399785 3966791.3 206113.7 2696890.8 3748056.3 1448040.8 1062343.9 2082098.8 2092659 2676870.8 3026025.1 4268243.5 2276001.9 2136301.3 1974862.3 2737822.5 2486441.3 3267404.3 5650308.3 3131584.9 2331925.2 2457935.9 3192215.6 1088218.5 2993469.7 1479852.7 1918459.3 1743974.1 2650657.7 3606084.3 3573635.2 2128985.5 3067162.5 2755996.9 1840787.9 3193066.6 3537748.7 3983836.3 889174.6 1822873.1 2535310.3 4001409.4 1996290.3 2828858.9 1610045.3 3468500.1 2125133.1 2451276.4 1898893 2036671 2622666 3084094.3 473231.5 1675231.3 1503944.5 3654007.9 3361860.7 3088884.3 3943792 1672395.8 2974112.2 2679394.7 4413387.1 8713935.5 3220384.3 3030688.5 2301455.7 3343635.3 3604113.1 4869792.8 5391820 4350769.2 2941544.8 2450826.6 615488.1 2872449.9 112.0617_122.9 - - - - - 112.0617 122.9 4 112.0617_236.6 4818630.2 7038614.9 9019058.6 8082458 4636317.7 4069442.1 4307141.7 6415572 5196040 0 3554816.9 4314018.3 4339831.6 0 5462178.7 5711741.6 3460205 3617274.4 4890312 3526774.4 5131737.6 4162076.9 2846811.7 2333751.5 0 5690327.5 12685587.7 4292485.4 4367957.8 0 4919392.1 33839199.3 2574215.3 13534702.2 34622558.2 4525306.6 0 4104335.3 4489983 0 0 0 20495589.7 3862522.1 5992615.3 3865697.7 2834466.7 3428815.2 4370796.1 4669447.9 4490412.8 8313723.6 6613099.7 3335965.2 12478060.4 0 2288199.4 1952707.4 32471551.3 3349645.5 6312364.2 6685540.5 2047647 1073788.8 436381.9 2825442 22654383.6 0 7958775.7 1407179.3 0 2585251.5 6800165.3 6924834.9 1661783.1 7314249.1 6763943 4232976.1 2562823.5 2428637.9 0 11869836.8 717890.9 7756183.7 17253828.4 2268505 2287782.6 3412638.4 1464560.6 2165972.6 17130673.3 5785656.7 0 26496843.8 13785268.7 7014342.1 6954310.4 4268391.5 3434327.3 3852581.7 60798.6 2640941.8 7115354.7 18839134.8 472679.5 1759996 8525313 882723.8 14487421.2 0 19995851.3 7882415.9 180484.1 8117939.1 26903539.7 8552784.6 7633278.6 521645.1 9391715.3 0 18728387.5 0 0 1076331.9 7451920.5 0 9238352.4 7456638 5908734.5 10378729.2 6414919.8 0 7193314.7 8894976.5 0 10865745 8489997.5 10560300.8 0 0 7066003.3 10167344.2 8278176.3 10564631.7 20842871.8 11507280.3 2105999.9 734727.6 3904462 18286675.1 8567422.6 7841333.1 0 1243920.2 248934.4 17366019.9 17503332.3 634286 6067455.8 22694438.5 12737208.9 19482222.3 8985936.6 9151798.3 0 11350369.4 2572639 1508722.9 181279.7 27534988.4 8322297 5979305.8 766328.2 1632890.7 3569598.8 1712747.7 7383345.3 1507791.2 5559945.2 18892780.9 3135486.8 544078.7 1092920.8 2039334.5 3232087.9 1311130.7 2182751.1 3788242.5 3763347.5 1730402.2 0 4208918 3235867.9 3728721.2 18187631.3 11922256.7 1147612.6 8785033.5 3120562.6 4769340.8 4515291.2 7974226.2 5767546.8 41080577.1 2372342.7 3915505.5 18620723.6 3722347.1 8746191.3 3541416.1 3226958 3603077.9 0 3555391.1 3231443.6 7954732.2 3620501.6 7098366.3 3285904.7 4727566.8 3915359.3 16503077.4 6893008.9 4964823 7555422.8 2893749.9 20881103.1 2149539.6 3593399.7 3606477.8 3956228 3590530.7 2722483.9 3947795.4 8883109.1 7562473.7 3851712.2 2459622.7 2588203.7 0 11047615.8 24745609.3 3048113 5216783 3807531 3158079.3 3963910.3 112.0617_236.6 - - - - - 112.0617 236.6 4 112.0756_88.8 2615439.7 1806270.3 876548.4 1721768.2 2504028.3 2112156.8 1024009.7 1669900.2 1867414.2 1723204.5 2543015.5 990550.1 1302760 1371681.4 1876566.9 1243072.1 1578161.2 2006947 1494100.2 1067460.1 1518773.4 2147445.8 1314360 1447350.2 1465717.1 955971.9 1936480.6 1168605.9 1708855.1 2067398.8 1569847.2 2560799.5 749928.1 1354660.4 1491393.2 1057322.8 1163229.8 1507722.6 1632159.3 2051042.6 1204333.9 1231396.4 1409442 1464185.8 1591850.8 2426351.3 1770985.3 1782765.6 625649.1 934095.1 2840554.7 2437736.1 2018285.3 2252973.4 1311933.8 1217964.6 1120457.2 2017001.6 1253768.4 1321205.3 2269448.4 2198009.5 1821761.3 2169926.9 1715643.3 1929140.1 2340696.3 2212781.9 1626829.5 2262228.4 1239745 1455909.6 1381914.2 1855707.1 1496626.4 1683442.4 1512691.8 1920297.4 1839428.2 1908425.1 1100546.9 2737192.5 2912713.4 1469745.9 1704898.7 1885207.1 991980 2720501.9 1125806 658904.7 1304129.6 1464131.7 688145.5 879847 1299760.5 1213681.3 1574342.5 1250896.5 1458334.1 2402370.7 2193905.9 1700432.8 1347148.6 1460565.7 1644256.7 1519946.6 2051044.6 1421711.5 1428440.7 1884174.5 1913170.4 1807744 1583915 1207335.4 1981218.7 1005671.4 994889.4 1464291.9 1184222.1 1421543.2 1011637.9 1299632 1422405.9 1648263.9 1764860.9 1474855.8 1488489.9 1196834.9 1175692.6 1645548.8 1453582.7 1523847.2 1532253.7 1611122.3 1310361.5 1722742.8 1389120.6 4061548.3 1597398.8 1435201 1463376.2 745301.2 1375399 1395424.4 1637567.6 1942406 1999642.9 1844694.3 3478324.5 2413920.9 2488663.7 1125710.8 1323215.6 1551191.7 1221652.7 1141509.9 1402393.2 1485594.2 1093351.5 1585744.3 1647634.8 3244844.4 1361315.3 789233.5 1038585.3 1779740.8 1495907.8 1300861.7 1670348 1525339 1075723.5 1354479.2 1681581.5 2073358.3 783734.7 1348628.7 1637016.2 1994527.6 1775264.7 2250502.2 2096766 966148.5 1948343.2 2305667.4 1976546.3 1070482.1 2461766 2541023 1850316.6 1024619.6 1519977.3 2595619.4 1449785.3 2246110.5 1372373.5 1919192.9 1008877.9 1336571.2 1305450.2 1830805.7 1221231.3 1036983.6 2004419.8 1301677.9 2668921.7 1698694.4 2698891.5 1976360.8 1491018.3 1000298.7 2107854.9 1292282.3 972756.8 2249984.8 1682721.5 1975249.4 1618370.9 1492964.2 1535506.8 3096059 1802981.1 2950396.9 1531822.2 2194227.6 1848124.1 1565809.7 1801197 2371449.3 1052516.3 1207120.9 1375011.9 910793.9 1749876.8 1471906.5 2032349.3 1228955.1 1193411 1185381.6 1146292.1 1446281.2 1052813.3 1371363.1 1280480.7 1099591.9 1156189 1394099.7 1480049.7 112.0756_88.8 C19548 N-Vinyl-2-pyrrolidone;1-Ethenyl-2-pyrrolidinone M+H Unique NA 112.0756 88.8 3 112.0757_247.2 1801759.1 1223426.5 681523.3 1121822.1 1518693.4 1172776 580293.9 1283878.9 1065991.4 1143641.3 1159676.8 966701.6 645022 1067419 581781.7 1040359 725837 1364320.2 1019415.5 987948.1 1204894.2 1212191.4 1661589.9 734379.9 752154.4 970548.7 947840.7 1231157.1 1419013.6 743567.1 1524896.3 1263920.8 935454.2 1408380.5 1476037.4 1626598.2 1099592.9 1171545.2 1487143.9 700697.3 832862.7 1362105.8 1096030.3 580739.2 1654341 1088907 1585363.7 1293124.9 863081.6 1253664.4 740145.1 1340804 1238696.7 1647052.9 1247193 708499.4 1361440.6 896440.3 1061453.2 1312902.8 739303.2 525767.2 1012833 1110923 1447779.6 698123.6 1234050.8 1140426.7 1199583.6 1178524.7 1154934.2 843989.9 1536755.3 1153078.5 1972896.7 1138733.8 1178261.2 1179834.7 777889.7 1214638.6 1094679.1 1711887.3 1329354.5 1041041.6 1174770.2 676231.1 933522.9 900677.5 1692859.7 663963.8 670226.8 660666 973166.6 1362514.6 962426 1136281.3 608060.8 758002.2 1444671.7 1153578.8 1824222.1 1308038.9 1437016.8 1006554.8 1548172.2 1420169.6 1452070.3 944145.3 841119.3 1576258.1 1327650.1 1466613.6 941840.1 1027989.1 1229870.2 1083833.7 833342.9 955845.3 1112982.5 849993 1002138.1 827829.2 1296747.5 1105117.2 1252340.4 1378574.1 821273.2 871151.6 858185 853931.6 435884.6 991421.7 486009.2 1148314.8 939932.6 1226707.5 413128.1 905925.8 890908.8 660176.5 1141518.4 1364394.1 1034313.8 707280.6 1350090.2 1445229.6 1810982 1491752.5 1380142.4 888682.8 1504536.3 1224011.9 1596594 1533743.7 1312837.6 997358.7 1254703.2 1066072.9 785532.1 1036284.3 677116.9 1546044.7 834967.4 1177881 1017439.3 1261879.9 1040449.3 1183515 947835.5 570522.5 1125510.4 928925.5 1739452.1 925052.8 1403761.4 759048.1 625732.6 759447.9 1033900.3 860069.3 1341704.2 1080009.4 1108750.5 1585043.5 774265.2 1316659.4 1684434 1369549.7 967260.1 1086829.9 1683246.4 666919.1 956275.6 1114731.8 1547125.7 1067927 1862890.2 1519202.4 569244.1 1617480.7 1784835.6 1186593.3 1103496.8 1030213.1 1237882.2 812784.1 761560.9 734933.8 941728 1044138 773740.6 649129.1 1521273 1405469.6 1266389.7 1152196.4 468862 1039689.1 709226.5 1442646.8 1390105.1 1244453.4 2003240.8 1160802.8 931670.1 1002786.2 1377447.4 1108637.3 1447601.1 714743.4 1028867.2 1314455.5 1776027.6 1247669.4 1126961.1 1247274 945603.8 640316.4 1196301.1 1547484.2 1031307.6 964870.5 1510270.5 1227612.9 721748.3 1139855 1090297.2 112.0757_247.2 C19548 N-Vinyl-2-pyrrolidone;1-Ethenyl-2-pyrrolidinone M+H Unique NA 112.0757 247.2 3 112.0869_82.9 45977577.1 35786709.9 34708121.9 31176663.7 24081815.5 37802773.7 36067968.8 29690549.6 37489504.8 26546405.6 36228494.9 24559229.2 14401722.4 28873391 26988604.6 21693823.1 40191592.7 16642990.8 41520413.6 38664565 28922545.5 39015963.1 34027636.8 44745331.5 27102426.9 37198912.8 37141083.3 3443679.4 55834439.8 44994845.4 44349585.6 39722704.4 28269231.9 25716102.5 37209173 31985949.3 35915395.6 30652085.5 44281494.4 20538528.3 19150175.4 27975397.4 24536686.6 35419662.8 29791713.2 45773741 34462310.4 38528418.4 30692303.1 26517750.9 34400655.6 50077842.7 61581739.3 62392909 24483064.3 23928074.2 33675330.6 38236914.3 23079380.4 31573291.5 31628692.8 44886598.2 32122772.6 26242553.7 35910567.3 45034495.9 42765728 35942506 26185606.2 46041720.2 25222702.9 26730264.8 30215727.5 35640257.1 44573467.9 52360791.3 28645472.1 34654578.4 34522657.1 35883885.8 29550235.6 36444312.8 38343375.6 25464357.2 28325773.4 43703042.4 25688692.2 26738194.9 27955317.7 22419625 25938477.1 25486320.7 11840897.1 32618907.5 29867997.8 32138086.6 26132033.1 30409896.5 31069439.1 39101187.9 36971247.6 31476199.7 34287857.4 35114723.8 31525967.8 29216651.9 30445854.1 24603646.1 33082006.3 44950213.2 37758746 32729216.1 37203554.1 30712017.8 33886632.3 27530017.3 34574704.3 33196689.3 23829651 28954277.7 22814304.7 47031805.8 30420460.2 34088994.2 31941129.1 19011025.2 28522407 34094471.1 22593802.4 37905729.4 26126930.7 27317994.2 34522111.1 32247939.9 25321607.5 26394562.7 30412162.5 54577284.1 34066006.5 29130590.1 31762758.3 29067579.2 26522879.8 25462483.7 32821898.8 29571714.9 62396092.5 55430749.4 70099991 37239095.4 63182047.4 11233607 22011292 19500589.1 24310739.2 20126881.7 29404258.9 28652368.6 21586180.1 32493849.3 26801970.3 28886833.6 23359801 30312136.8 25918232.7 42501045.5 28274846.1 28590940.3 38215893.1 40407603 34576152.1 35708420.1 24379802.8 61429773 16273334.7 34732629 35905718.1 40748406.9 39647029.3 39416137.4 42148661.9 21651470.4 25117921.1 34937488.8 39330335.1 32509072.6 34155230.9 31484628.6 37790635.5 28324429.9 35408847 37393500.9 28522654.1 43581581.1 29949000.9 32977843.2 42345800.5 31688265.9 39039797.8 41940709.7 29716764.2 34906627.6 35435999.4 26707980.2 39751811.1 43386084.7 43464097.1 39523951.1 44572548.4 21760573.6 37250928.7 31994672.1 32082352.8 46869215.7 45049098.4 46605921.2 39421047.7 23196794.7 32504458.6 34706687.9 30955778.7 41540496.3 44821976.1 52311732.7 32893347.8 41257691.6 50119349.9 49552413.6 27198361 34504923.8 28641082.7 12540448.2 28294995.8 23773378.5 33664923.9 35913719.8 19028150.6 31951201.2 19164921.3 24610366.9 21535978.6 30922318.9 23902066.9 21616960.6 21432632.3 25632708.2 25601692.7 112.0869_82.9 C00388 Histamine;1H-Imidazole-4-ethanamine;2-(4-Imidazolyl)ethylamine M+H Unique InChIKey=NTYJJOPFIAHURM-UHFFFAOYSA-N 112.0869 82.9 1 112.5164_257.7 1983300 1571426.5 947067.3 978519.4 1464886.3 2383518.7 1836822 606426.1 974928.2 1965033.6 678284 1463346.8 1341352.3 1090012.7 1295770.8 945892.9 1004089.1 2503425.1 876074.6 1652690.3 1104441.6 1238245.6 406679.4 502713.9 363201.4 474546.9 465544.3 1333696.9 1383101.1 936713.8 1560753.9 987948.4 1137643.2 1278835.5 1804499.9 1498896 1037211.5 1070896.4 1596751.1 1751958.3 1250361.3 1620951.2 1224599.4 571466.5 1831479.1 640148.7 1572168 1654695 1019804 868641 169858.5 923795.3 774381.7 1337367.4 692996.8 1138687 1170149.8 751961.8 861838.5 1155531.8 2193252.4 748313.1 1923321.5 1383235.8 2236924.2 775145 1396678.1 2281581.1 1650350.2 1145660.5 2001972.6 1498906 1714225.7 1210234.1 1059193.5 1330251.4 497095.7 615461.6 1146964.3 1137730.7 1025283 907570.8 1175329.5 1360598.4 2220020.9 974962.8 830974.3 1092058.1 1000375.7 1811369.9 1810320.4 1492856.3 1416142 1107430.8 642807.3 1545409.8 797018.6 620494.2 116500 464393 174619.8 1178810.8 672112.6 1299329 1029491.2 1193165.8 1385509.4 1454032.9 0 758617.7 1047861.4 785840.4 1573082.3 634816.6 2066580.8 1516072.7 2454830.8 581124.8 909773.8 1006800.7 824831.7 1620124.5 1473801.9 855237.5 2390340.3 986424.8 1255369.8 1959452.4 1639003.2 2050570.5 1039195.4 888610.7 494900.6 1662218.6 909844 594950.6 1578561.2 1415564.7 1935640.2 1510643.9 1488609.9 1083827.7 711407.9 1125103.2 1233733.5 1476082.4 699950 609362 545509.7 986355.7 265937 602999.3 1812477.9 1446846.5 841499.9 1404390.2 1173196.4 2029294.5 1129633.2 1354741.7 778502.7 503151 397777.9 1623199.1 1097079.8 2106797.1 786268.4 1722752.2 1631937 365280.6 1288020.3 1084775.7 1962980.8 1066748.1 952911.9 1511487 1551540.7 1112727.4 1095661.6 1465426.2 428663.9 1451074.8 2169051.6 1319778.2 1797610.6 1243353.8 1073747.7 1026567.5 1315599.3 1222577 1763710.5 830568.8 887432.4 2085757.7 2037680.4 1817689.1 316618.8 1197283 420743.3 739979.1 285118.4 509130.5 1480601.9 1289278.8 753002.7 1174885.8 534349.4 994526.2 633256.9 1279449.6 1847029.2 1666408.4 1717995.4 2082091.9 977336 2234305.2 2177313.5 1674265.9 1660889.1 928518.3 863809.6 1867412.7 979779.2 301664.8 797985.9 720611.6 0 994948.9 1616481.2 1441229.1 1557527 690323.8 908265.9 1803312.4 1530891.3 1102417.1 963463 827893.3 1007318.7 912675.7 2202342.9 906088.2 1856390.9 1512893.9 769404.4 644230.3 1350051.6 112.5164_257.7 C11252 Chloroneb M+H+NH4 Multiple NA 112.5164 257.7 4 112.5164_91.6 2293629.8 2472121.8 1715897.5 1905464.4 1819188.3 1587279.2 2224568.2 2183164.5 1953774.9 2121383.4 1523582.5 1633681 2222035.8 1694755.5 2202100.1 2791930.7 3458961.9 2323297.6 1976825.5 2995664.1 2410345.7 2625555.6 1848541 2145044.2 1942668.8 2082353.5 1096830.7 1964800.7 2977468.6 2284797 2332946.3 2375677.8 2791966.5 1883402.5 2738718.7 1744469.6 1609735.6 1679163.4 1542464.4 1829662.3 3395122.8 2173451.8 1858060 2039085.2 2367223.7 2397957.6 2069958.5 1957642.8 1279440.6 949945.5 493125.6 1041904 1310225.9 609190.8 1521047.1 1916155.6 1619301.4 2431064.6 2269700.2 2673826.3 2130068.7 2521622.2 2581266.9 2015357.1 2559264.2 2472101.6 2423416.1 2157462.3 2661960.3 2222715.7 2531397.2 2329117.2 1363060.4 2248163.7 2003725.2 820246.1 1900799.6 2030925.8 2323898.5 1684477.6 1954723.9 1931861.9 2651078.1 2129536.1 2643646.9 2498062.6 2578097.1 2609447.8 1572993.7 1212130.1 1994163.2 2662156.5 2520229.7 1842605.7 2430848.2 2526014.4 2092787.9 1894288.1 1388869.5 399090 0 584656.9 794343.9 1882217.5 2146069.9 2602503.3 2137378.2 2615160 0 1421741.9 2135568.8 2486806.7 2042138.6 2052534.1 2008834.5 2377055.8 2125345.6 2165763 2247463.1 2700930.1 2082300.8 2545929.3 2606957.1 1747104.1 2467229.2 1591866.5 1729707.5 1663308.9 1610838 1749823 2743100.7 2225208.1 2553754.6 1352274.4 2333423.3 2280153.1 1766758.7 2806078.9 2788539.1 2350262 1327597.9 2514290.6 2181622.6 2199882.8 3211269.5 1675790.8 929939.9 1013517.4 0 793390.8 2760219.9 1456206.9 1424624.6 1997685.6 1566578.9 2729357.4 2747623.5 3067394.5 2116305.6 2261761.9 2186047.7 2510541.7 2167528.5 1468817.8 2008199.9 1411435.8 2470048.2 2157209 1565287.2 2438381.2 2521490.4 2608848.5 1960737.3 1329070.3 1474837.8 1414122.7 1570467.3 1734754.6 2177343.1 2225890.7 2703628.6 2371986.5 1969673.8 2408576.6 2238689.9 2360129.7 2872247.5 2228260.1 1935839.9 2386419.4 2487161.6 3263552.7 1558947.9 1558315.2 1891617.2 2225707.6 684886.7 911525 1952427.5 851465.7 1205731.6 1608642.1 1545368.6 1316617.1 2144943.4 1830951.5 1894010.2 2129527.1 1947190.9 2355011 1466704.7 1570050.7 2542991.7 2737984.6 2183786.3 1614177.1 2929112.3 2294434.7 2287948.5 2092794.3 1469276.7 1573059.9 1636829.3 643941.2 1227002.7 2763250.1 0 3057163.8 2669145.6 2248155 2175250 2255630.5 3000513 2269590.3 1991535 2535335.2 2793110.7 2026269.5 1284965 2303113.5 2418696.5 1462934.2 2243985 1832112.3 1432683.2 1643430 1859051.6 112.5164_91.6 C11252 Chloroneb M+H+NH4 Multiple NA 112.5164 91.6 4 112.5183_291.1 6076177.4 3912887 1874335.5 1651306.2 4513519.9 5625489.9 5183969.7 5659829.3 7831065.4 5777718.8 8870935.3 5004720.6 5405956.2 4901547.7 6951079.7 4851934.5 3560637.7 6345595.9 6684792.9 7755208.2 5229054 6389835.4 3991055 4164734.5 6696508.1 2153506.2 1596757.1 5946157.9 5902074.2 4601492.7 4615486.8 4228949.5 0 4601790.1 5966228.7 4731555.1 2950512.2 4037250.7 3435514.7 6676835 5036983.3 12234864.6 6006983.5 5386364.6 3762357.1 5579085.4 4949980 4577511.6 3308911.8 2827290.1 611588.1 739915.6 3705951.1 2614527.6 2689281.9 4759753.5 3775295.5 5845630.1 3881654.9 6699711.2 5752666.4 5789667.9 6820926.5 5916674.8 4987094.2 5158811.3 4664704.9 10388978.1 5948123.8 4529100.8 6698921.9 5098371 4822024.9 6940563.2 1655338.3 1098075.8 3363714.5 5137975.4 4189163.5 5092870.9 6973909.4 5948893.1 3676584 4379345.9 5702863.5 8697965 5349444.3 5516055.6 4912457.2 6098000.8 4703629.2 6263182 7132573.9 5943921 4569950 4566161.6 6720029 1151104.4 1474109.3 1676194.7 802931.8 998908.1 1592191.1 3160167.6 4825878.6 4734274.5 4071903.5 5054114.2 0 4475816 4601542.8 6065746.6 7641952.7 7425541.9 5814538.5 5664199.1 6520163 5534121 5821909 4557581.7 4641692.3 4053445 7515369.5 1489508.1 4860122 3900231 5357003 5206308.4 4646889.3 5664628.5 5059950.4 3004479.1 5227891.3 5138309.7 5238482 4941717.7 5315017.2 3660742.8 9290113.4 5441131 10991143.7 5314695.9 4746112.6 5475628.5 5553873.5 7101047.1 4067148.6 2259021.1 1590167.2 18845.4 0 3113487.8 3848192.9 4871914.4 7092665.1 4614107.4 7712729.3 5456542.4 5321792 5391990.9 5361172.6 2567709.8 3883333.4 4437737.9 6104629.6 8045622.1 5624660.9 5506756.9 4877413.5 5830464.6 3997345 5254186 6783226.4 1227664.3 3596957.2 4511352.5 4987817.5 6896488.6 6198462.4 4027715.6 5120514.8 5155064.6 5254105.1 6264325.1 5343411.2 4790782.5 7336240.8 7597530.5 4121762.5 6519586.5 6007434.1 7296759.6 7000840.2 4344801.3 6225638.3 7579153.1 685569.7 4210598.1 1263897 1997970.4 1404317.4 1146338 5840536.3 4953809.6 6107342.4 5664316.2 3327863.5 6643300.6 4003498.9 6002810.4 7083587.1 5718959.3 12082506.7 6743209.7 5860788.1 5867712.9 2667084.8 6842606.8 5949444 6298329.2 4221895.9 3794600.3 1937979.4 1416309.7 4356166.6 0 4772093 5834194.7 4288268 5170525 5862304.7 5902426.4 6661371.5 7443791.3 5513466.6 5648542.2 3403750.2 3963240.7 4394685.1 5290158.2 4936647.8 6326183.6 4997634.9 4120614.8 3217352.1 1754674.1 4681503.3 112.5183_291.1 C13793 3-Bromo-2Z-heptenoic acid;3-Bromo-2Z-heptenoate;(2Z)-3-Bromoheptenoic acid M+H+NH4 Unique NA 112.5183 291.1 4 112.5226_99.6 1581964.5 915918.4 0 318438.2 183720.5 78131.6 1917755.8 82218.9 213138.3 542504.5 237360 506048.5 3632.9 398286.3 220693.9 199706.7 130729.9 574629.2 1142773.1 0 99681.3 1215057.9 752233.1 1830635.8 289494.9 2736073.9 2474580.4 0 566357.5 1196190.4 383387.2 0 1584696.2 1630647.3 315680.2 274550.4 2625122.3 2261669.3 905274.3 3321255.7 499901.9 170124.6 282119 1585449.2 220426.7 176181.8 309574.2 104724.3 474242.5 0 3009629.8 0 0 0 219576 413985 317344.8 734898 1257938.3 483971 340360.2 171239.4 300205.1 4315886.2 341799.1 1319573.8 282794.9 105500.9 230551.2 1957717.2 2178171.9 146049.7 1949425.4 419018.1 0 0 632742.2 1946843.9 456129.1 1741425.7 849972.5 514651 377058.4 589453 335361 324840.1 591995.8 396534.1 679494.3 466683 492377.9 587744 43108.4 222257.8 775795.3 898313.2 463442.6 586083.8 2479343.8 0 6583183.6 0 0 556624.3 672899.6 607515.6 713871.7 403560.2 762053.3 506537.6 722594.5 695342.5 665886 630088.9 611213.6 610917.8 726833 389156.8 567352.9 487848 626736.3 583062.1 591102.6 797640.1 605531.8 418099.5 397717.7 704311.1 587046.8 604947.4 1070910.8 602577.8 953242.2 642371.7 599632.9 518479.2 606872.6 455191.9 548636.1 955777.1 592006.9 588874.8 711518 636695.5 1046352.9 652582.8 0 0 0 552807.6 606937 193251.1 5331450.5 389075.2 249830.9 477117.7 334374.8 445090.7 429839.4 326614.8 393759.4 353791.3 510556.9 406635.7 438675.3 1125316.1 343559.8 882221.9 563095.6 674120.7 692442 669412.4 595749 2056722.7 391835.6 400928.7 674184.6 494272.6 4238942.1 431932.9 504129.2 673067.9 358025.8 487817.3 639175.2 570749.7 471772.8 486641.8 675581.5 318883.6 779339.1 1821852.2 697278.4 719686.7 505122.2 694044.6 846658.1 1909569.7 807643 0 2206973.4 387246.6 757983.5 454317.4 635366.3 613438.2 526914.5 883975.8 556178.6 524820.5 594359 597735.4 0 541772.4 494933.2 570833.6 6700616.3 585782.5 806376.5 655279.7 1602632.5 548131.9 737816.9 0 675070.5 580101.4 667904.3 614767.6 527288.9 544917.4 573553.5 403188.3 561877.3 1094353.6 525324.1 2148585.8 663181.1 722474.1 499094.1 502986.1 444305.5 1521791.9 725368.3 746237.8 697723.2 924581.2 547083.6 112.5226_99.6 C01990;C18483 3-Oxalomalate;3-Oxalomalic acid;Probenazole M+H+NH4;M+2H Multiple NA;NA 112.5226 99.6 4;4 112.5373_265.2 1160220.3 1432001.5 1137293.1 1694384.7 1236049.5 1789853.4 1230224.5 1156090.9 2153975.9 1162539.4 1361570.9 805562.7 1667318.9 380468.7 2006949.7 1213206.8 1358919 1652801.9 1041885.6 1329344.4 1774548.1 908772.5 1616967.1 1204356.5 1539927 1126580.2 1129541 1823864.8 570648.9 1401615.2 397820.7 717387.6 1300736.8 855161.8 965362.4 280190.9 1849655.9 1291331 911658 1059105.6 550422.4 1773187.1 1303606.9 1803171.1 1653357 1675001.2 1249735.2 1652020.4 1525815.4 2023446 925335 1239145.4 1048300.4 973515.7 1443979.4 1194345 1541853.8 1550370 1354789 1538336.9 368584.3 305773.3 1429641.4 681744.9 1450825.6 1743540.6 718239.3 575925.9 609112 761526.4 1732246.8 1034338.4 2040856.7 1745431.8 1390664.7 1234718 1700986 1095582.7 1492572.7 790972.9 1060847.2 1959034.8 1460146.2 1420309.1 1441627.1 1149765 1453506.5 1277667.4 1148397.3 1473555.7 455460.8 1776332.2 1556965.4 1395235.3 886638 2027408.4 1813480.5 813028.1 1625859.1 1199548.5 1266210.8 514549.1 564322.3 1284961.1 1220148.4 1757207.3 835464.6 449382.5 716345.8 1603642.5 1534681.5 952004.9 1364583.5 1114180.7 1066625 1687320.5 1835870.9 1531039.1 1218550.6 2100461.6 1290449.7 1245752.3 1019618.7 761215.7 1316741.2 572816.3 868761.9 1536003.5 1844925.8 1238963 1518429.8 936464.3 1792982.2 1262951.8 929755.1 974955 1782461.9 1267060.9 1236359.9 1535699.9 1591630.3 1004173.3 1899785.2 2485477 1560727.3 561172.1 1392344.5 1204049.3 1832357 908935 1838219.2 1436930.4 843250.9 1249976.3 1558469.3 653924.5 654258.8 1102181.2 850843.2 669549.3 819552.7 1315346.1 1408283.2 868912.2 922226.6 826066.1 849710 1591557.4 1906349.8 1118111.2 1196785.8 1440831.8 1763421.7 1890274.6 1238346.1 1620963.2 427019.8 1890045.5 979515.6 1239328.3 1402688.8 827213.1 1860663.5 1462131.6 1770931.8 2041160.5 1770816.6 2543158.4 1558207.3 1306921.9 1282169.6 1198901.5 914683 1794664.5 1010927.1 984816 862337.9 1064783.2 1038458.5 1373892.1 888519.1 1646582.9 1400372.9 1230574.3 1162304.9 1310442.2 896503.3 1133256.6 1782410.7 1441260.2 1148278.5 942498.2 1675652 827604.7 1567529.3 983482.7 1452965.1 1420443.4 802951.6 1615580.9 662400.5 784551.6 892112.8 1116452.7 1128610.6 969440.3 720752.6 721213.3 825924.1 1564254.5 1748088.4 844417.3 1966997.7 1161534.3 712187.5 2661566.7 1430457.5 2272216 1514965.3 1358166 1192588.5 969811.5 889572.7 1013165.4 2104071.9 664004.2 1647223.7 112.5373_265.2 C11006;C11008;C13735;C14281;C14306;C17952;C18663;C19410;C19788 24-Dinitrotoluene;24-DNT;26-Dinitrotoluene;26-DNT;Selfotel;5-Nitrofurfural;5-Nitro-2-furfural;5-Nitro-2-furaldehyde;Nitrofurylacrylamide;Z-Furan;N-Acetylphosphinothricin;L-N-Acetylphosphinothricin;N-Acetyl-L-Glufosinate;N-Acetylphinothricin;Monocrotophos;35-Dinitrotoluene;5-Nitroanthranilate;2-Amino-5-nitrobenzoate M+ACN+2H;M+ACN+2H;M+2H;M+2ACN+2H;M+ACN+2H;M+2H;M+2H;M+ACN+2H;M+ACN+2H Multiple NA;NA;NA;NA;NA;NA;InChIKey=KRTSDMXIXPKRQR-AATRIKPKSA-N;NA;NA 112.5373 265.2 4;4;4;4;4;4;4;4;4 112.8737_53 0 8716209.2 5601471.2 4652954.9 1383520.1 7015603 1049992.6 0 0 0 1299271.6 0 0 3911506.6 1040806.3 1472551.2 747433.4 3559949.1 0 0 1813526.9 0 0 526225.2 1383837.9 7108871.6 5052635 517749.1 0 283009.7 0 3202866.6 533072.9 3631678.5 0 0 0 0 5328564.6 1664829.4 0 0 2395565.9 0 0 695625.5 0 182606.8 5150481.6 6582354.6 9669171.3 6868920.3 0 3470785 0 0 0 0 1332956.1 2705532.2 3736479.1 1303516.3 1334064.9 0 3239635.2 1536183.7 2025659.1 1108152.8 5814784.5 2723825.4 0 0 0 0 0 0 0 1204407.3 771446.4 633897.6 1595609.5 8635765.7 1052812.3 1002852.3 1180206.3 0 0 0 741225.8 4913125.2 761831.9 0 2365673.7 0 1126511.7 2135870.9 1828628.8 0 10409086.2 0 10265139.7 5595543.2 8506556 0 2094692.7 1241046 1503888.6 1348734.7 1332916.4 1840818.7 1379107.8 0 1673616.2 1118191.8 1232520 0 1341598.2 0 0 3823216.4 1417046.1 2345804.3 1127578.8 6739546.2 1428637.2 868169.6 0 848546.8 1078571.6 2005659.9 0 4567842.8 1320324.2 0 800406.3 986295.3 2350816.5 0 1333885.1 1950629.3 0 0 1453778 1253224.7 1684701.9 3316067 7751238.5 10900330.5 0 9152268.2 5600494.4 6813755.9 2843870.5 0 1310110.5 1261250.2 1206679.4 1501580.9 1709182 2150284.8 1271621.1 2535145.6 1273615.5 0 1390398.9 2592268.6 3293099.8 2172734.9 1798247.3 1013405.3 0 3265970.8 1114536 0 9694917.8 2121756.5 1140716.4 1078580.7 0 2156533.5 0 1458258.7 0 1438308.9 0 0 1011965.1 1862147.5 0 1199008.1 0 871692.9 1102926.1 3082043.6 1062066.8 0 8604209.1 0 11692924.5 12868747.8 0 0 0 1372007 1716162.4 1236097.4 0 2303593.8 1770075.9 0 1406921.3 2722169.2 1719565.9 1658542.1 1526319.9 0 1424555.6 4183488.1 1988783 1319217.8 3435980.2 0 8303857.8 0 0 0 1102390.6 0 0 0 0 1971354.3 1322477.8 2843344.5 0 0 0 1099015.6 1628343.2 3491439.8 986569.2 0 0 0 0 8877080.2 1375240.1 112.8737_53 - - - - - 112.8737 53 4 112.8879_52.9 2915261.6 9669848.7 0 3876163.9 9866756 7749821.9 7757940.7 9885779.7 7889002.2 10622499.7 6218703 5781555.6 4969719.2 11325073.2 7977052.2 7093637.8 4656702.4 4554698.7 8890090.1 10218795 2440497.5 4264673 9539745.2 2539215.5 5311837 0 1974774.2 5601569.2 9505673.5 6566640.2 7234937.9 6047135.1 0 5747026.6 2143319.3 6379134 3875943 4103837.3 6706192.5 4838113.6 5425573.1 9585829.6 8152326.8 9613019.1 5741598.7 0 5236138.1 8655283.4 3417654.2 0 6487850.6 8279729 7302679.9 7795708.7 2007547.3 4076262.4 4245215.7 5192285.5 5893512.4 4438097.1 8422282.9 4944306.8 5349687.9 4177010.2 4759075.5 4968844 8326629.7 5967149.3 5177091.8 4745544.3 7259347.8 6405840.4 7787425.4 5113054 8075518.9 8034464.9 1860953.2 7879757.3 6552813.4 1833904.4 6360479.6 6426379.8 5027136.3 11859673 6575849 4727962.8 10565532.9 1136597 10111671.3 4742855.6 6727955.4 5929176 2666281.1 9701363.3 5911390.2 3571762.3 10748974 8973759.1 0 14412425.1 9322570.7 8805352.1 4677285.2 2169460.4 0 8629513.6 3580258.2 4530334.5 1370126.8 7011407 8126506.8 4780479.1 9976538 7052657.5 8982302.5 3422430.5 7802922.9 8655496.6 5316106.2 7103626.6 7297956 9429581.7 6456163.7 4612167.9 10633720.8 3157684.7 8192475.3 4029748.7 7065393.7 7348001.7 9427522.8 8452470.4 8914614.3 2810992.4 2881618.3 6455903.3 6215194.2 4622848.1 2649354.5 6697236.6 2093274.7 4332442.9 7216529.7 5524070.2 2081949.9 3835257.4 6294081.4 10888071.9 12722012.3 8471374.3 11552421 0 8762575.5 6070512.8 2955838.8 6073841.7 3774208.5 7310940.5 5359505.1 3361565.1 7478037.5 8932733.7 3130022.1 3932930.7 6936697 0 11849139 4891132.3 3934276.9 7112922.5 0 5568577.1 11341728 11012924.3 0 7422290.5 4099185 7491930.9 4568900.8 0 0 7567594.2 5444343 7217994.3 3342005.5 4612696.4 9847259 3667370.1 3383659.1 2047272.5 3021999.5 4013303.3 5357252.9 10051897.6 5067266.2 2123086.6 0 6346571.9 8456247.3 0 10854050.8 9599728.6 2685363.2 7637025.1 10346149.7 7501818.4 5760893.5 5815925 7193018.1 2292796.3 4901908.1 5272821.7 7322008 5091357.8 2652618.6 4086577.8 9369450.8 6848991.4 0 10916681.2 11107007.7 3590640.8 0 9109929.4 2545454.6 3264874 4697281.5 8572237.9 1979102.5 4224233.4 5866358.6 2294408.7 4454697.2 3602287.9 2773660.9 4518806.6 6269795.4 10480747.8 7807091.4 8979604.7 8054654.4 5213160.2 5076608.3 8432069.3 6897747.2 11467291.1 6375410.8 112.8879_52.9 - - - - - 112.8879 52.9 4 112.8957_52.8 232773376.5 762501752.1 389873750.9 374891787.5 149920193.3 180529530.2 212703797.2 174765796.1 194130451.6 172117353 234821843.8 148332892.7 157926056.2 156893006.6 179044681.3 147989403.1 165026960.8 190706312.6 180161350.2 190728492.3 175106624 180152649.4 190818524.8 220746051.3 210297536.1 429999185.4 414943071.9 213337278 223632284.5 252038649 173567439.2 225495657.3 204923033.8 155654340.9 301659998.7 162211233.6 174551315.6 197211225.8 194184030.9 174570291 163626901.5 177962434.8 209126702 165545109.3 184729046.7 270090663 192246577.1 170442715 407121028.2 388731504.8 893252304.2 699538449.8 215436492.3 236435543.4 179412075.7 230483468.5 146797811.9 164836524.9 221183399.1 261396580.3 286083370.1 377340270.7 316330518.3 196333313.4 286029542.9 332505550.9 215299994.4 230808684.6 271842658.1 277819682.4 271057993.3 202508329.1 185400664.2 212550831 227633559 269816361.9 150114408.6 287006542.1 184597635.8 228409120.7 173945586.3 282652728.7 391673976.9 159696505.7 180803734.9 143872619 144086988.4 154246674.3 222059577.8 137441070.7 268584602.4 114415183.3 103187718.7 186991038.4 132866437.2 160131084.7 193843845.9 359937433.2 381571114.4 911252513.6 958373522.4 289663972.6 289716444.6 238969754.1 200986601.8 173544548.5 246469661 170840679.6 227567707.6 316021050.8 276051260.4 256139319.7 252578195.5 259162709.2 308999493.7 122256078 191068705.3 179735138.7 164822621.5 165154436.7 154929827.1 302633043.4 197428288.7 388445402.6 238802806.5 165593736.4 247580713.8 175330476 160356971.5 194703791.1 162409802.5 177842743.2 302444558.7 247170522.6 156659797.1 196423428.7 167087556.6 4292057 171248792.4 200065480.2 219240594.7 169603609.4 189020832.6 128915467.5 284236426.8 397936507.1 335580409.3 352123361.3 589020795.3 605177098.3 530988244.9 299325430.2 185694819.2 152919273.9 322613408.8 170290037.2 168556780.2 171092191 181604081.3 194944666.6 188514991.3 171214065.3 173821738.7 180024134.3 291220865.1 325456029 165668319.4 161155570.7 219142396.9 184032316.2 180721809.7 206423240.9 222349763.5 663089472.7 543136688.1 214742280.7 210212492.8 219601278.1 190510271.9 294302848.4 262595629.7 192443340.9 162449795.7 181102906.8 186777962.6 172213649.9 232918235.9 134898312.7 205254587.8 171838517.6 134194025.5 184559397.6 153760963.1 155956678.9 197100498.5 211304069 358010675.2 579857999.2 739042577.4 858503410.6 377579495.9 356491191 187252725.1 253610473.5 261615433.4 234515401.5 287662277.9 269943832.7 232855954.4 201101261.1 221934494.8 215554270.2 309575465.9 255942704.9 229449588 242188196.1 202514166.1 196620021.3 202533768.7 216350437.5 197671144.5 247616796.3 247741965.7 391047519.6 222293379.6 225656334.2 252068076.3 228745364 163656510.9 209648933.4 180326259.1 134653802.4 133325226.9 149408677.4 36879060.6 138644378.5 128097506.4 207301160.2 162936154.9 190957605.9 197527728.5 203767228.4 130287056.9 412849035.6 381857203.3 802112370.1 153793671.1 112.8957_52.8 - - - - - 112.8957 52.8 4 112.9177_53 0 9928734.1 8351807.5 0 5349530.4 2396064.2 982895.6 0 0 2101814.4 1313556.9 0 0 4167922.3 7637684 1325174.5 0 310534.1 0 0 0 0 0 2279868.4 0 0 0 1020024.7 0 0 0 0 2390433 1812666.6 0 3749691.6 0 0 1802775.6 4348578.8 0 0 4116456.6 4818028.9 0 0 0 2411250.6 0 0 0 0 0 6007913.8 0 0 0 0 0 5554803.7 880178.9 0 0 0 0 0 3334164.3 0 0 0 0 0 0 4075878.4 0 0 0 6767562.2 0 6082419.5 0 0 3875888 0 0 0 0 0 2791983.2 4221389.4 2530293.5 0 397742.6 0 0 2768999.4 0 0 0 0 8220010.4 0 0 0 0 0 1153449.9 0 0 0 0 0 0 0 1267389.1 0 0 0 0 0 0 0 0 6301452.9 1527919 0 0 0 5431611.4 1226935.8 0 5040375.3 1274846.8 0 6423747.3 864250.6 2951777.3 0 1009946.7 1032982 0 0 0 0 0 0 0 0 0 8921424.2 5814076.6 0 3471450.4 0 0 0 0 1402545.1 0 2675724.8 2286754.7 2816392.3 0 0 0 0 1231557.6 0 0 994924.6 0 0 0 0 0 1999105 0 2942727.9 0 0 0 0 0 0 0 0 1042853.8 0 0 0 0 0 0 3578041.9 0 0 0 0 9517718.9 0 0 0 0 0 0 0 0 0 0 0 1411903.6 0 1985885.5 1420219.3 0 0 0 0 0 1446244.4 0 0 0 0 0 0 1859259.7 0 0 0 0 11306944.6 0 0 0 0 0 3604084.7 5426927.3 3922903.1 5274883.6 0 0 0 0 0 2335995.7 112.9177_53 - - - - - 112.9177 53 4 112.9556_19.7 3076447.8 0 0 0 12098445.8 0 4059361.1 0 11700657.9 15237956.5 0 12887767.5 6446470.4 9280732.3 13008715.2 35720.3 6217436 14269575.5 0 0 2463249 7407478.6 4211773.7 0 5655295.4 0 0 0 7950168.3 0 7281025.2 366475 0 271121.8 7673813.3 0 0 3593333.5 211939 10865749.8 0 10509940 19428208.4 0 5944554.8 0 0 0 0 0 0 0 54153467.4 0 0 1448841.6 1454906.3 4052148.4 1451076.9 1458276.1 1450643.4 1450381.5 2268507.8 2525812.9 2056800.9 3133335.6 3721856 2327203.5 2677491.1 3420649 1446123.9 2360277.8 1455510.3 3236744.5 1461751.2 0 1979760.7 3534497.9 2238991.8 2331314.5 1528176.2 1453720.4 1808599.5 0 4483125.6 3114757.5 4252215.9 1946299.6 1456987.9 2052258.2 1474202.4 1458321.7 1689336.3 2196565.5 1446037.8 2765256.4 3381058.8 0 1516611.7 0 0 0 0 6063822.7 881899.4 0 12064698.1 7794689.7 0 7041336.4 14056942.8 1063848.2 16678535.3 0 0 5613821.5 1801786.1 0 5442313.5 2026800.1 10878252.2 225313.9 592021.5 0 3698356.7 5584086.4 0 0 0 4893919.7 2504811.2 1270366.3 6720672.1 2241351.1 3120599.6 1715384.9 9745401.1 0 0 415440.9 0 8583568.9 8411399.3 0 220399.2 8622566.5 0 0 0 0 0 0 0 3950757.5 0 1584757.1 0 0 0 4136342.9 8576167.6 2830218.1 0 0 10084566.1 10473234.9 593673.4 3560483.5 0 0 0 0 7887945.2 0 0 6416253.4 0 0 11296376.1 2589330.5 1438533.5 7109244.2 129189.2 17556534.5 6363863.4 0 5240014.9 0 5664847.9 3896179.8 2888289.4 0 6924400.4 7355796.6 8414804.8 0 0 0 0 1126277.9 0 0 5290754.5 0 3358981 9437615 3185914.2 2253611.5 6410828 0 0 0 7852563.6 7518082.2 0 0 15097743.7 7440571.8 0 5294947.3 9447391.3 88319.9 0 0 0 0 3867720.9 0 0 6904614.5 9443711.8 2108619.8 0 1264598.5 0 4570443.4 3715469.8 0 0 1966257.1 1696516.2 8152334.3 3562957.2 0 0 0 2304812.9 112.9556_19.7 C14857;C14858;C14859 11-Dichloroethylene epoxide;22-Dichlorooxirane;22-Dichloroacetaldehyde;Chloroacetyl chloride M+H;M+H;M+H Multiple NA;NA;NA 112.9556 19.7 3;3;3 112.9667_109.1 7014572.8 6764276.3 8236604.2 6453814 8096933.3 7125300.6 9665967.1 10974335.9 9069390.8 10402810.5 11055443.7 9392799.9 8737065.6 10086305.1 9869675.3 9235832.9 8638262.1 7526391.6 9352407.8 8638562 8163740.2 5419624.3 7830431.3 7842665.6 8181051.1 4635292.3 1515621.3 5262377.4 5787647.4 10983949.1 8086829.7 4880664.1 7931547.4 8565351.4 7531152.4 8900993.1 8054382.9 7312491.6 7099093.1 8828445.2 9233995.3 8875153.6 7724403 7334317.5 6138451.6 7409349.5 8514038.9 7886349 4826817.9 3119895.2 2305929.6 5673018.8 2278662.1 3629631.2 3572914.5 5853991.6 6762591.2 7828667.2 7020727.4 8322482.9 7900838.4 8053382.3 7296954.6 8842070.8 7766711.6 8688161.6 9138124.6 7083619.5 7996942.5 6895374.1 9373487.6 8927630.5 9942019.3 9208798 5922694.6 2506423.9 4778296.8 6777095.1 8913637.4 8474763.1 9616678.2 7320496.3 7748929.2 8517055.3 8706894.8 8187745.2 9558078.9 9237660.5 8277573.8 8447927.3 9136186 6256670.3 10496052.7 6763404 8092983.1 10703240.7 9022057.3 4389041.3 4635476.7 2918005.6 3483639.7 2473950.1 3489304.3 4442769.1 9629494.9 9116906.7 8410876.7 7310430.9 6463536 8246300.1 8020489.2 7724070.5 9400565.1 8396166.1 8328996.2 7458214.2 8615190.9 9446616.9 9191385.3 7302328.3 8906980.7 9368291.2 8965140.4 5452390.4 4786438.4 7490502 7566956.4 9538452.5 8188429.7 8041681.1 9141428.5 8321983 9416545.1 9023304.7 9420757.9 7424273.3 8430721.9 8371324.6 9275175.6 9442794.7 5877576.4 9856288.7 7131590.3 6623700.1 7866332.5 9109317.1 4534654 3370733.3 1698147.6 1436767.9 2642703.1 4328479.3 6929263.8 9017997.4 7273841.4 7453285.1 7014201.1 6564278 8683588.3 9051496.3 7632975 8405490.2 8886829.3 8050107 7923680.6 6904511.2 6908661.8 9453765.4 7385799.5 8522081.1 8645563.6 8522323.3 9828705.9 3521457.9 5206147.2 7979096.1 8584127.4 7938185.9 8650419.1 7219863.4 7739405.9 9146949 4904053.4 9164888.2 9206956.1 9828210.2 7803068.7 8384213.6 8496443.4 8533787.7 12890990.8 8054655.5 6032652.7 6815731 7691888.9 8916315.4 4568808.6 3634801.4 4297424.9 3526905.7 3365175.6 3140375.8 5763559.8 6682247 7654846 7644797.6 7452336.7 10379920.8 8316507.9 7920046.5 8612808.9 6444407.5 9200422.7 6802128.4 6894009.5 6533931.8 8006004.2 6934685.6 9645551.9 7926709.2 8693435.5 8091854.8 3560042.6 4151373.8 4993521.2 7923686 5210980.8 9303511.1 8159452.2 8939454 8920369.6 9636615.3 9255008.6 9105996.5 10521381.3 8111618.9 7898283 10211250.7 8782486 9534587.1 5762488.3 9622277.3 10688672.1 4207035.5 4629960.5 5899008.6 6017805.2 112.9667_109.1 C18767 236-TBA;236-Trichlorobenzoic acid M+2H Unique NA 112.9667 109.1 4 112.9668_19.3 1634552.8 1148478.8 1021132.6 1064729.3 1075769.2 963470.2 1125288.5 1057786 830160 963833.8 999105.1 1039189.3 930070.1 1012707.3 855871.2 927191.1 945042.3 915190.2 895578.4 941453 933014.8 856347 800680.3 808562.7 885469.6 840905.8 799243.4 809313.1 917166.2 829778.6 860672.8 835452.2 851075.5 863291.7 916946.6 822896.3 795375.9 796155 829791.5 862678.3 860994.6 931696.9 669055.5 726260.5 830721.9 898739.8 902442.4 806615.6 782101.6 765884.8 646465.1 681615.8 768428 1036169.7 1374366.9 1131617.1 1065164.4 1006519.7 818917.9 857794.9 816738.5 838464.5 956994.4 851262.3 790633.3 844570.7 832430.2 851235 990226 773255.1 919779.4 952316 816902.3 942995.9 858452.1 488196.3 870521.1 1040494.4 825954.5 903903.1 979330.5 781157.9 903169.5 926329.5 733838.4 920525.3 847048.5 930668.9 916320.9 804824 978255.4 773444.5 1276091.2 1013544.1 905871.6 891377.7 764995.9 873011.1 802611.2 798369 706296.5 911991.9 877698.4 1094652.1 998443.5 1107574 1063554.2 1039048.3 860233.1 1014558.8 974785.5 988477.5 947680.3 539388.7 902695 884848.9 773666.3 920108.2 939693.1 861294.4 892128 876869.6 840856.6 791713.3 860247.1 826844.7 1151261 912319.5 984861.9 899277.8 818307.7 814368.4 735441.1 883903.6 840056.8 828512.1 866488.2 1517545.1 794452.1 924404.5 835724 889153.6 861124.1 699475 790380.8 888809.1 770502.2 705196.5 668248.5 568082.5 877116.5 1007285.6 997848.5 844540.4 1008768 919267.8 924694.5 929821.9 1107058.2 909895.8 812260.5 822021.7 600778.6 890875.3 1234377.2 969148.4 778557.1 893151.6 881706.9 853099.4 833546 844007 948094 699167.5 666606.4 788668.2 908342.6 1090414.3 840527.4 774284.6 973399.2 937167.2 951968 929140.6 963361.5 938631.5 854635.5 721964.8 904010.1 860655.6 724064.9 1003745.5 661906.9 802186.1 774267 1053172.3 784536.3 1084756 718336.9 665258.8 717955.2 848502.8 813453 795853.1 821368.6 798951.9 713956.3 889488.8 939144.5 927534.2 835696.4 889364.5 939051.9 953975.4 887882.6 759494 805199.1 568175.2 855210.7 943287.1 886726.3 869875.1 927597.9 867712.3 772546.7 922189.7 896106.1 867918.1 940228.3 938167 912720.7 929030.4 941997.6 973736.3 1686808 803251 831769.8 811515.3 799199.7 909261.7 927105.8 941497.3 958608.4 820386 760795 851265 878886 112.9668_19.3 C18767 236-TBA;236-Trichlorobenzoic acid M+2H Unique NA 112.9668 19.3 4 112.9784_109.5 6351667.3 80979004.8 84876765.1 82655259.6 59415653.9 52972391.3 56619383.8 56350209.3 54989620.8 54804068.2 53091970.5 52539517.2 52711883.3 52918389.7 49919964.9 49749277.4 49630963.7 49435090 50673615.7 50435483.6 51698213.9 51086481.4 46307135 46434763 50244296.7 104828211.8 99261026.8 52214815.8 48762634.4 49247503.7 50185590 49460204.3 52951241.2 53483826.6 38009233 56206379.9 55215626.6 57079394.1 54876118.7 39115932.9 43094678.9 44736290 46918661.2 47927650.1 51471173.4 51863583.6 54351814.6 49856185.7 76926625.1 76958934.7 126559291.1 113026378.9 119664553.6 116461681.8 49706708.2 48929327.6 47334488.8 52397655.4 49337312.4 49327879.8 50140953.4 50865290.9 49755779.7 51986643.4 49846690.5 51996943.6 48425206.6 50056057.1 49787234 50612106.2 51245889.4 51301791.3 49050352.5 50697800 104153987.3 99925264.8 48881001.2 47117068.2 45190358.3 49309576.6 47560275.1 52062887 48000013.6 49754576 48619918.6 51672162.9 48552269.8 51850204.8 47486582.4 50316021.5 44709269.7 51466854.7 48207457.1 48794589.7 48438271.1 50099636.9 48735862.3 78876657.7 76894268.6 85516132.1 98245098.5 82500414.4 83462892 44344220.7 40876825.4 39006209.2 42025260.2 48360838.7 49576179 48362134.3 47906530.2 49872662.5 48858075.6 47852084.4 48841672.2 50649190.6 52436767.6 48384010.1 48931789.2 49846637.9 53418873.1 54007473.5 50730220.1 85718913.2 52115336 48699627.1 53489836.4 49314604.9 49212538.7 51348878.9 50601169.3 52504289.2 52943394 50402490.1 50316445.9 49806468.4 48622521.7 51907911.2 51310261.8 48678955.3 50416097.2 49519500.5 54779877.8 53961700.9 52375655.1 51176587.2 102732999.5 104203167.9 143591370 105716475.8 120674499 60391091.4 48977156.4 52233915.1 46166410.3 49341135.4 49971343.8 55743161.9 52924580.3 44246817.3 49522833 51862363.2 47818794.5 47218846.9 52455198.5 50836254.3 52151945.5 50336448.4 44464110.5 47268573.7 49898627.6 48443850.3 53195557.5 116165281.6 62248461.5 50943692.6 51532239.1 53878885.4 45682400.6 49544971.9 51724418.3 56021946.9 54419610.8 49528541.7 45733658 50322528.5 49630745.7 45312965.9 46076761.9 47505407.1 51799457.7 50087412.4 47788061.3 48033324 44578171.6 51675491.2 89761806.1 65757611.1 112274290.3 116754074.4 95957414.9 88435528.7 48241184.2 44709566.8 49358733.8 48934638.5 51072446.1 45350073.4 39839738.9 43790478.2 44526663.5 46949778.2 45059684.6 45413872.4 50408734.2 49001372.1 49086933.1 46204287.3 54410252.3 53499285.9 51625885.1 55553254.5 116954865.3 115964236.4 48637163 50082903.4 47738872.5 53447826 54877466.3 47617419.7 52403754.5 50006559.2 54974467.1 54350825.7 35700905.5 54306904.6 53454175.3 53037334.4 51869354.4 49647847.4 51036584.4 45759798.5 46811876.6 69852228.9 68406673.3 81999712.9 48866605.9 112.9784_109.5 - - - - - 112.9784 109.5 4 112.9784_296.3 9829964 17260315.9 18071444.2 18523688.3 13354293.2 13138177.4 14868865.2 14826512.4 16406714 16481739 11621119.2 13476459.9 11657360.6 14549910.7 13123327.4 13388024 17045579.8 14956699.7 14942344.7 11806701.8 15161286.4 13525732.6 15257619.6 13649038.9 12289584.6 19464459.2 20177421.6 11888829.1 15230798.2 15245957.7 15506774.4 15538063.2 14509574.3 14035275.7 17350997.4 13929118 16006049.5 15758097 14094891.2 11945534 15171819.6 15184938.6 17335015 15751081.7 16171175.4 17504958.8 14017941.2 16041866.1 20098607.3 19161996.5 18360503.3 16328810.3 16594602.7 14462183.3 14332115.6 15289837.3 15954673.8 16562489.5 15853508.9 15636905.1 15031573.6 15537748.1 15422512.9 17872093.1 16292945.2 16102383.8 15091328 17480081.4 17879265.7 17731395.9 17036585.3 18040055.8 16444648.9 15587885.8 16369070.3 9222248.4 16802834 16096446.8 18139646.5 15036347.1 16239666.7 15558775.6 14991898.6 12088599 18137906.5 17594434.6 18312784.4 10653562.6 12729516.6 13360146.8 16762450.2 15185888.7 18973877.6 11468806.1 18077560.6 16645852.8 17997867.5 16021947.9 13513144.3 13251896 12121888.2 12026885.2 14912138.9 16462843.6 13554458.4 12538823 13693970.1 15218304.4 15829820 16120159.7 16173264.9 15999411.6 13371901.6 16542469.4 16020960.5 13710700.4 16851316.3 13797308.2 14624609.5 11340231.4 17191252.7 14210517.9 11268458.8 13411600.1 17438094.6 14472832.6 18131892.7 18881068.8 20087325.3 18821650.9 18672108.6 13147234.4 19119107.1 11645027.3 18482139.8 17492916.2 17069478.5 16190911.5 13064684.1 13178917.9 17545356.9 18268471 17248776.5 18059663 18142977.8 17072104 16259257.9 16117756.2 16570593.5 16159884.2 13176480.4 19537983.7 17501454.1 18296010.7 16703040.9 17711921.4 17237454.7 11158897.8 18399341.8 16839050.8 17715262.1 17026572.5 17435531.9 18001896.5 17524253.3 15556099.7 17151502.4 18274628.5 17678764.5 17181338.9 16036639.6 16182064 16487455.1 16394797.8 18317633.8 17117878.2 15948898.1 13083490.9 14314341.4 15443783.7 16013911.5 16054288.2 16613950.2 16721791 15951734.4 15940993 11780725 12624484 15256359.8 15664485.8 13028801 14964660.5 8979121.3 12636405.5 9957076.3 15622416.8 11574910.5 15216832.2 14769683.8 15499115 15074083.1 14800071.5 16134225.6 15766881 15228381.8 11650427.3 15405721.9 14487070.4 16387805.8 16721534.5 16097157.2 16425830.2 16415434.6 16746788.8 16965676.1 16635120.6 9715627.7 16522270.8 17834628.9 17417959 16750213.9 16371283.6 10455150.6 15722598.6 15863221.8 17289510.4 14934949.3 16797442.8 16779887.4 16910650.1 12271532 12574741.8 16375666.8 17216498.9 18978485.5 19985728.7 13578002.6 17415176.2 12085680.3 17263429.8 14033952.5 16751776.6 13436594.1 11397033.6 11775509.3 17521193.1 17848167.7 112.9784_296.3 - - - - - 112.9784 296.3 4 113.0167_198 16752403.3 11494281.3 5836193.8 5345543.8 5271343 12708408.2 11830906.6 16650003.1 11647887.7 25351682.5 16721354.3 5617634 11372470.7 15942623.8 10529919 7893362 12342128.7 4876491.7 6797078.8 31916440.2 6803860.9 4938686.2 8831742.2 11267411.7 7764978.4 5567111.2 4791273.2 6783179.6 7147709.5 6485739 7809198.9 7231917.6 6452926.7 5980485.3 0 7674423.1 4807288.3 7027297.1 7198255.7 13083607 7884080.8 7907923.4 9695807 11172557.7 7289716.2 5326336.1 10975537.3 7291612.2 3534400.7 9754005.1 3641736.6 5735294.9 0 4386209.1 5912254.4 7723903.3 3308958.4 8730026.2 9869204.9 5133594.6 11845931.6 4539306.2 7134770.2 9117975.3 5940905.6 10370396.4 20786272.1 9732807 3884577.3 7379951.4 5082418.7 6932774.7 8737343.6 10921496 8741849.5 10730128.5 10518171.2 4083620.7 12019591.6 10010828.8 13352541.3 19294642.9 4229896.4 10369552.6 5355436.4 5229160.3 9472071.1 4980821.9 15083754.6 8154493.1 18024404.1 10795642.1 14697911.7 4493385.1 4949368.5 13244317.7 25921762.8 4623775.4 3583159.5 4705259.8 2867209 8457903.1 4784082.7 8843337.5 5366465.5 5409968 5881647.3 10350414.5 7344902.2 10771792.6 11164064.2 10029584.8 15293098.1 14642317.4 5220708.2 10501658.5 9882890.4 6927805.6 9533064 13143015 6656826.8 7777727.3 9146753.8 3605608.5 4554923.9 16769240.6 4378988.2 4343170.9 11425253.5 14626370.3 3776815 8236769.6 11816966.3 15055987.9 3127888.7 9686208.1 7269969.6 12587182.2 4284838.6 20957292 5246149.9 5941768.9 19760051.5 24276577.9 7969072.5 17635257.5 5897511.4 4400840.4 1316424.3 6752119.8 4763920.9 6773725.5 5969080.4 3493991.7 14600409.2 13610812.2 16849085.9 5347471.4 12149232.3 7320748.9 3348585.8 7339351.3 25347774.8 0 5058240.7 12297890.6 19629076.2 19458742.5 8485756.6 6449773.7 8488476.2 3621410.7 18940407.3 9218678.4 5493498.5 9599860.1 7605741.4 9704091.3 8104736.7 8105354.9 6801007.4 4668461.7 8529310.4 17052489.8 1710865.3 11616341.1 13499683.4 17598700.6 8159165.4 16506051.4 5999548.2 8886964.9 5657388.8 7746449.8 10652024.9 12656798.1 2462353.9 7767108 1502736.5 9246348.7 3857681.4 4163697.1 8793321.2 22049256.3 4039556.7 8182833.5 13129344.7 15105881.5 8296560.3 9126005.7 8190614.6 8853092.9 26621064.7 7928276.7 8396062.2 7464869.3 8319540.3 6966913.8 4435283.3 8372395.2 10689974.7 7420409.2 3839061.2 4467936.9 4121055.3 5351174.1 9572297.9 4693539.6 7997631.6 8769780.8 14205212.6 6500470.3 9775323.1 8578637.6 23195529.6 6964804.4 19488993.7 7955853.2 5082796.4 7257331.7 13671039.5 6826873.1 4924860.8 6643546.3 4999885 4541662.7 9383695.8 113.0167_198 - - - - - 113.0167 198 4 113.0202_91.3 1154279 1097286 735439.1 59522.4 1107479.1 1061736.4 990772.5 992586.4 1199105.9 827781.6 797343.4 1313036.8 830050.8 1143814.2 773746.1 1103806.5 1341550.4 447409 367469.7 938380.4 532523.4 631781.4 312450.8 1035014.5 646661.2 84606.6 0 1305028.2 960814 869957.4 420931 785470.6 227384.2 516630.1 1030920.1 1190268 681075.6 1385123.9 503021.9 1216964.9 271189.6 676093.9 632256.6 411288.2 1079987.5 348058.4 308369.5 81628.6 0 429176.7 0 0 0 0 250653.7 669742.1 370356.3 585012.9 1506688.6 831606.5 883962.8 868101.5 531704.2 1403287.4 806106.2 343102.2 567906.9 765281.2 746240.5 523065.9 1263521.6 857631.8 397096 639059.2 0 0 1430111 531278.8 955582.7 1331103.7 1767590.6 884807.5 1237306.5 541137.1 264429.7 1034835.5 586404 713786.5 755992 189895.3 279746.4 1011186.6 782182.5 211899.9 834368.3 690335.3 710224.3 59973.4 0 0 0 0 0 929659.8 760387.6 833359.1 970632.3 715182.9 542044 1327848.4 644377 762786.9 2956525.8 465795.8 529880.1 568342.8 496820.9 451388.3 550028 753056 436467.4 644520.4 313095.6 955628.9 973324.9 692481.5 472286.3 554751.9 372116.5 811461 415742.3 538743.1 567598 941550.9 693434.5 809534.8 361690.6 0 840350.6 900901.1 445123.9 831637.1 918368.3 613085.2 686855.1 732991.2 0 0 0 0 0 637187.8 484699.6 1040732.7 1226330.2 769899 576461.8 697363.6 656798.4 499575.3 630221 414263.9 400661.1 604193.9 481741.9 443867.5 637501.3 924744.6 486807.2 400164.7 453161.4 795561.3 773869.3 2990927.9 647945.3 586754.9 704298.7 1321905 500647.1 631542.6 399906.1 1041178.1 604402.2 591457.4 744812.3 1140921.1 929214.9 379110.1 589170.5 832889 924045.8 1026460.1 556285 813123.7 803683.2 586747.8 0 419188.3 0 0 0 0 873272.8 1945236.4 434478.6 757718.5 1076654.1 482118.9 760946.5 804084.4 1013075.9 621166.5 934670.5 796350.4 973010.9 534174.6 887466.5 805600.3 830188.4 855171.7 470718.1 551209.8 0 0 2434809.6 417134.7 608422.8 517795.2 434723.1 711847.9 525492.4 763839.4 392598.7 454746.9 537620.5 456934.9 583952.4 558781.8 690837.1 452691.2 862880.2 413335.8 690072.5 539478.4 462843.1 1989672.9 633704.7 113.0202_91.3 C12283 Saccharin M+ACN+2H Unique InChIKey=CVHZOJJKTDOEJC-UHFFFAOYSA-N 113.0202 91.3 4 113.0233_16.6 164399.3 0 107359.2 176108 150984.7 140415.9 141626.8 142810.3 165056.8 128166.5 128605.5 159836.9 147512.6 211419.8 150271.6 207007.9 223145.8 211288.3 178175.3 185290.7 135941.2 221430.4 201847.5 150780.8 195765.9 145225.6 97714.2 129294.5 259704.5 237953.3 254111.2 266252.2 175300.5 184773.8 194161.6 271441 263275.1 260761.2 277815.6 192448.4 218385.4 179096.9 260517.2 238724.7 125939.3 236067.7 205986.9 263906.3 124452.6 202018.1 337952.1 167859.6 169179.9 0 158742.8 209826 275604.3 140761.9 140222.1 233772.9 194117.8 197471.9 143213.7 245109.7 164842.5 149669.8 220972.7 180468.3 286817.6 178898.5 223217.8 286329.5 165156.1 190462.8 86562.8 116330 266225.3 180352.9 232966.5 183444.7 104604 185045.6 195579 119949.3 225259.6 225658.6 273045.5 225122.1 226499.3 143906.4 226119.9 247025 154874.4 210078.1 208878.7 273052.3 245640.6 148944.1 149720.3 108135.7 153258.4 150795.1 91879.5 207075.6 211682.5 236787 126897.1 214276 172303.7 238973.6 292366.5 264811.6 290167.6 229027.9 270133.1 212275 223345.1 149730.7 184454.8 185013.9 217425.4 123619.1 200693.1 122601.5 132852.7 197269.4 187890.1 195973.9 218678.5 128328.9 174589.2 239225.5 125011.3 191649 159430 145296.7 133331.4 311360 198175 180832.9 249107 241448.6 194528.8 172122.5 241333.8 284744.4 103770.8 141594.3 221038.5 226286 206166.6 191816.9 155636.3 167310.6 193131.7 160127.4 250843.6 241389.9 284277.9 172908.7 222291.4 208149.9 163497.4 225742.1 153737.4 228765.5 113154.7 223904.2 174839.3 291578.6 192411.1 137616.6 164208.8 149515.7 126687.8 267399.1 132656.1 204848.1 206790.3 143878.9 333358.7 192378.3 284086.3 246508 130906.9 295774.5 109503.4 138498.2 144241 197379.6 182829.9 213897.3 223235.8 231986.5 172327.4 196970.1 75596.3 243711.8 201628.1 0 185173.7 143751.7 140903.8 162693.1 210816 213037 151316.1 188987.4 182550.2 180779.6 253806.6 241055 244805.7 209559.6 280193.8 199042.5 168161.5 205439.6 213756.2 212050.7 192863.7 228804.9 266839.6 125790.5 218628.2 78842.9 258965.4 266441.5 181789.9 230906.9 244387.7 231507.3 225802.6 158503.6 415865.9 154145.4 232152.6 133683.3 229456.3 167881.3 201628.3 175488.6 184891.1 198111.7 134606.8 101198 167387 113.0233_16.6 C01546 2-Furoate;2-Furoic acid;2-Furancarboxylic acid;Pyromucic acid M+H Unique InChIKey=SMNDYUVBFMFKNZ-UHFFFAOYSA-N 113.0233 16.6 3 113.0345_43.1 3764959.8 8125374 3499980.1 3476037.6 6185514 5261770.8 10878165.1 9401032.5 6365963.5 0 0 7225835.2 9311112.9 7837384.1 7974563.7 8677063.2 0 15367962.6 0 0 6931405.1 4973801.7 10229583.7 0 0 3417388.9 3456653.7 7113899 5328887.9 5017531.6 0 6603785.5 0 0 0 0 8084846.2 0 0 9250972.8 0 0 0 5738783.4 0 6700390.5 0 7561440.6 3547819 0 8751944.7 6959486.6 4010551.6 3592464 0 0 0 3128912.9 10960863.8 5038786.6 5971808.3 0 4128631.6 0 6686737.9 6960194.8 3893186.4 7902825.9 9853724.8 0 3765158.7 11492287.2 6338183.9 10719178.7 3017249.8 3400499.8 12528730.7 7170870.5 7013008.7 7411557.1 6403803 7452455.4 4616862.6 7359665.7 10032604.4 4563319.3 8586025.7 7235675.7 4039455.3 7685617.1 5965078.7 6230370.9 10423096.8 0 7661623.4 7372108.3 9652136.1 3089653.5 3205825.4 8420387.6 5940715.3 2908159.6 2808530.1 0 5054160.8 5716520.1 0 8501011.8 9672453.7 4267265.5 8854900.1 8698168 9199410.2 3616874.2 8662086.1 3930241.5 9113788.7 7530586.1 8200788.2 6500144 4505484.4 7906917.1 10663155.4 2582632.5 7442474.3 10980523.2 0 9749173.9 9957777.5 5430059.7 9357535.3 4719807.4 7048531 7992265.8 8180206.7 4799758.8 7183383.6 0 6925020.4 10345193.5 9430687.3 4899974.2 5297420.2 7787851.1 5056461.6 10281958.2 2209609.5 2094769.4 10370877.7 6980533 1632016.7 2065498.8 11866858.6 7185760 6157343.4 6597993.2 5431029.3 7395878.5 6202005.6 4613640.6 3764188.8 8783429.8 12750031 10876060.9 5682737.3 4645101 7520738 6270886 7213802.4 4815564.8 9455473.8 9340170.2 4621069.4 2474918.5 2170252.4 8185040.2 10922015.1 6613481.7 7561444.5 7799638.5 6755318.3 8113649.7 7486912 7492109.2 7224433 9062349.8 8354432.3 8980965.8 7705140 6911736 8941709.9 9757275.2 10192395.5 6516675.8 7628077.7 7473091.6 1498163.1 0 11110590.3 11702871.6 3072665.1 3086642 6006117 8701513.2 7899168.5 7198084.3 5889601.5 7274406.6 10707161.5 0 7195632.6 7487737.6 5235713.1 9488121.7 10175537.6 5770230.9 8319958.2 4569783.8 6935097.5 7835168.3 6503847 6079627 3501473.8 2988298.7 7830768.5 3650021.1 8278867.2 10415436.5 6748022.7 10824092 4822784.5 15091557.3 6337713.7 7424994.8 0 5081773.2 6036909.2 3806967.5 7219013.9 6703711.7 7306488.7 8310499.3 7974884.9 2443562.8 0 10753369.2 0 113.0345_43.1 C00106;C18474 Uracil;Maleic hydrazide M+H;M+H Multiple InChIKey=ISAKRJDGNUQOIC-UHFFFAOYSA-N;NA 113.0345 43.1 3;3 113.0355_121.4 41505169.1 125928156.2 111459310 129496832.8 52962578.7 70204641.2 46573645.4 54988118.8 52962059.5 87808780.6 110446472.4 58191648.3 87548073.9 53747695.2 45320619.4 38410748.5 63305504.4 50565673.9 84575828.1 65019105.7 40036356.2 38014509.5 39672753.3 56051476.5 84522900.8 93696996.4 96712064.7 64909937.5 47561484.9 35308136.8 58937603.6 62941227.9 65783691.1 79466182.6 60636995 83955042.7 48849927.5 100091014.7 32504906.8 26027308.4 68771336.1 62714634.9 62556406 36389947 93066253.1 56165018.1 60972762.1 34870409.2 75953394.4 76114130.8 122694603.2 106582668.8 187825790.2 143179580.9 81158258.6 49923787 63827077.1 52375643.1 58937269.8 50223814.1 61670625.3 69366259.1 49548657.8 71213297.6 57500757.2 55089171 63269511.5 55797966.8 56750472 62450454.4 56633795.3 70650033.9 60107228.6 51958187.4 126711495.6 123518280.5 50776896.3 53340474.8 58374598.9 51462166.6 50057204.2 53640015.8 51438625.8 52761794.8 54234512.2 51663552.7 53418508.7 53128464.1 50633548 51243875.6 60913603.6 61173647.5 53801410 58962479.5 63937832.9 64264059.3 54706504.2 79174807.4 77717472.1 99181996 112434612.1 111237604.6 108469847.2 73037784.8 60156385.7 66603426.2 62756274.4 49586561.1 58019765.4 66703366.4 55563851.6 61504657.4 57156382.4 55422162.6 63463858.9 66322196.9 58187451.9 60457387.4 65277294 64457045.5 68008217.6 56686594 67708831.9 90158055.4 67664101.1 49299929 55903237 56521783.7 51377522.6 53827440.1 51696161.2 55486623.1 55486351 55035088.6 52395699.9 54445580.5 52818673.1 65119670.1 56135967 54514577.4 52281261.9 52331329.7 56336318.7 55358532.9 61857671.1 51876400.3 94225206.5 98377650.6 215573966.3 136689541.2 156406844.2 69226280.8 59328685.7 57898411.2 54235106 61108648.9 55309535.5 58848778.7 53515916.8 53208663.4 56657880.7 50120291.5 59212286.6 59506628.8 55296153.9 54709678 47919657.2 55543610.6 51490162.6 71805250.3 60312729.1 52125337.8 58922296.1 162479978.5 73591716.4 61824137.6 53913837.3 51708844.2 54209965.6 54016835.9 60775016.8 62168998.8 54873816.6 57867394.4 61465337.8 55584655.8 47575614.9 57685250.6 50089654.2 50968836 55424794.8 52625146.1 56376719 56932847.9 51382849.4 50821079.7 88540744.5 90264999.3 117782712.4 126157302.3 96069969.1 125577129 48393247.6 50033479 53467772.3 54343895.6 53579354 45638393.7 38958933.6 41843210.2 50878590.6 51623626.2 40155399 51988952 49788044.7 69656612.9 55381364.9 53239133.3 58795688.3 54715243.9 48051517.3 71085008.2 153553102 112270261.2 54394162.2 51912605 55972262.5 55794594.6 55046916.3 56939059.4 56384665.6 50753728.5 56307175.5 58298303.3 77886016.2 65633215.3 57267721.2 56170626.5 57782827.9 51864203.9 64195437.9 56340428.6 64363596.9 89396702.2 108661612.8 97867308.2 79446430.9 113.0355_121.4 C00106;C18474 Uracil;Maleic hydrazide M+H;M+H Multiple InChIKey=ISAKRJDGNUQOIC-UHFFFAOYSA-N;NA 113.0355 121.4 3;3 113.0355_216.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7328478.9 0 0 0 0 0 0 0 0 0 0 7754005.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22762570.7 0 28207814.7 0 0 0 0 0 32256708.6 6255799.3 0 0 0 0 33316934.2 13072884.5 0 0 0 11008964.2 0 0 12258422.1 7399730.7 0 7281646.9 0 0 0 0 12162851.1 0 0 11452353.7 0 0 11807805 11951443.2 9197533.1 29014794.4 14459609.9 16648291.4 6956500.3 11044990 12432663.6 0 0 12041102.7 13601591.1 0 0 0 0 0 0 0 12565662.3 0 3645865.7 19342530.4 4566653.4 15189316.8 9830049.4 0 0 13215215.2 14916774.5 0 23418791.2 21490324.6 15160073.1 13501140 0 19324312.6 11098717.2 19674120.1 0 13988410.6 19301033.1 0 29190357.5 0 0 5625015.8 8791131.7 0 10140446.1 4039643 17263900.9 0 33125095.5 0 7708618.4 0 23490353.9 0 0 0 3923143 0 0 0 26161830 0 0 0 0 7083859.1 21278890.7 0 8266961.4 0 10906512.3 7829233.9 8021057.5 27752589.5 21748323.9 0 15123349.6 0 42360580.4 3220413.7 26930850.3 8989299.6 32858006.3 25713955.8 16209708.1 29724561.9 8431326.6 29123520.5 11523788.2 12260966.9 10893985.8 10989156.1 14922487.1 11821956.1 8290440 8077510.3 12074543.8 10703056.3 27696143.3 12026386.4 10538467.6 17697746.4 17195686.5 14812888.5 16077911.1 0 18963038.2 0 6217703 0 0 0 0 16489597.5 0 0 0 0 6737263.9 8407103.7 17673642.9 10124911.1 13287073.4 0 0 0 11326690.1 22931136.5 14488018.1 25925637.8 0 0 0 0 0 0 0 0 0 0 0 29196770.8 27684961 0 14381058.7 0 5988924 18291717.5 11189477.3 9541388 11031233.9 33347041.4 0 9472606.1 0 0 0 14566815.2 113.0355_216.8 C00106;C18474 Uracil;Maleic hydrazide M+H;M+H Multiple InChIKey=ISAKRJDGNUQOIC-UHFFFAOYSA-N;NA 113.0355 216.8 3;3 113.0596_278.6 2737829.8 2724940.9 2031932.5 1075975.3 903319.8 2583322.7 924799.6 2987511 1262463.5 1622574 3050081.3 1103507.7 2473951.3 2175622.7 2665680 2847195.5 1482767.8 3970302.1 899220.9 2606165.1 3365294.9 647079.8 722210.8 2091346 1838671 1474544.7 709191.1 496409 810541.4 1752158.4 2199588.5 761353.6 1012093.2 1017591.5 1894832.3 1301498.4 2561322 1043673 2997580.2 2279098.8 1057634.9 1660704.8 2208250.9 4395456.6 2051551.4 172851.9 4006523.9 2843164.2 1748121 1653224.2 2843175 1695514 1690041.8 2744925.1 561676.4 1061285.6 934060.8 1309322.6 1963743.2 755819.5 491434.5 1678156.2 354288.4 1978308 1543175.4 1540972.2 917765.8 2060313.5 2595553.4 1811661.2 2875458.3 2794270.3 5068424.1 1457475.3 506419.7 2926451.9 3800418.8 3390760 2912121.2 2462376.1 1563918.9 793497.5 1750524.8 1957013.9 1489574.7 453112 2886840.6 2971101.1 1056177 2043594 2755860.6 298949.9 2220555.5 2658848.5 3442134.8 1682817.3 1549846.5 2746574.9 2840707.1 2629287.4 3541473.1 4518581.1 2695767.6 3490610.8 4545172.9 4535498.5 1715873.6 4510166.1 1935498.8 2379100.5 2181587.9 1825479.5 1030492.5 1369597.5 2189890.6 2081585.3 1452498.7 1291582.9 1152193.2 854960.5 1531137.5 2551656.4 1118097.1 2291370.2 1974528.4 2366105.3 1485137.5 1968262.9 1640695.9 1127231.7 1987869.2 579201 1362350.1 948353 1084077.1 1025581.9 1840761.1 466144 984580.3 1733706.7 1474162.2 1996325.8 468315.5 2368894.4 1388334.8 1748628.3 1819502.3 1356330.4 2525573.4 2100245.3 3053556.3 1007243.4 841125.9 1639055.8 1168329.3 2126038.4 1762191.6 2636380.6 860816.5 1753736.5 986019.3 1495873.9 25807.6 2296360.5 1124783.4 1520529.4 1129578 2017915.7 1773397.8 2186786.6 1569484.6 815156.6 524972.6 1434435.7 1101004.8 1726993.6 2619209.8 2469687 2902165.4 1683286.3 2441223.2 1614294.4 3569985.9 1883082.5 3882763.8 2847228.2 1581963.6 1561006 2626643.9 2017992.2 2754960.4 3047742.1 0 2965120.2 436187.2 3731138.5 3880777 2475199.5 1263922.2 1346704.9 1597010.9 1124957.8 1676161.8 281375.5 1630347.6 1811184.9 1124530.9 1514131.9 615228.8 2323164 2670194.2 2486525.6 880545.5 1606790.6 2620673.7 1307975.3 2225715.4 768022.7 1169892.6 2837143.8 679942.2 2542988.8 2333763.4 2673901.1 3187804.4 4321444.5 4465715.4 2799496.6 1621517.4 3548287.2 1624963.2 567120.6 1194963.1 2887446.5 1148920.2 2243367.4 1844024.5 1112369.9 2240898.2 713137.9 1875093.9 1760417.9 3341415.8 1675614.6 3025219.6 4165254.3 1109418.9 113.0596_278.6 C01066;C04091;C04221;C06105;C08063;C08502 Cyclohexane-13-dione;13-Cyclohexanedione;Dihydroresorcinol;cis-12-Dihydrobenzene-12-diol;cis-Benzeneglycol;cis-Cyclohexa-35-diene-12-diol;trans-12-Dihydrobenzene-12-diol;Cyclohexane-12-dione;14-Cyclohexanedione;Parasorbic acid M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;InChIKey=YDRSQRPHLBEPTP-PHDIDXHHSA-N;InChIKey=OILAIQUEIWYQPH-UHFFFAOYSA-N;NA;NA 113.0596 278.6 3;3;3;3;3;3 113.0597_222.1 5303590.1 3395109.6 3350867.1 2011276 4461679.6 1572364.8 1860335.4 4590195.4 1865965.3 2996505.9 1981186.8 3230660.4 1091617.1 1676016.4 2057378.8 2294353.5 3165821.7 2617610.1 3202072.1 2936111.3 2796479.3 2314942.2 2292342.5 2657327.6 1940027.3 861095.3 2117909.2 2106972.3 1771575.9 3486557.3 3069023.8 3258349.2 2433999.2 1265058.5 1493827 3060866.5 2411229.2 2853093.6 3110958.9 2601058.7 2856450.3 2903091.3 5485442.8 1241022.1 2321833.5 3880880.9 3568051 2789462.7 2829441.2 1928295.9 814416.3 1678923.2 3512535.6 2044202.1 3812011.3 1900566.1 2231870.9 2295581 1885227.2 2397820.5 2589049.9 1712095.6 2881003.4 2594037.9 1010003.4 2224873.1 1077384 3097831.5 2446313.2 3558548.4 2575282.2 3719743.3 3648422.8 4105467.6 2453506.1 5456891.3 3490506.9 2387945.5 3174549.4 1617162.6 1543337.1 3001361.5 1405445.9 2760617.3 3908009.5 1673931.5 3416365.7 2396593.3 2346126.6 2375525.9 2342248.1 1854459.3 2842364 3006500 2302023.3 1966712.3 3952286.1 5418024.3 5135223 1980953 5258230.6 4426828.5 3231235.9 4363888.8 2595609.8 5296470.7 5086601.9 2839100.2 3308669.7 2660711.5 2982134.3 1792505.7 1408629.2 1922432.5 1332808.2 2203146.6 1664542.8 1870493.6 2105830.5 1864255.6 1949143.2 2435591.2 1589991.3 1983046.8 2226015.9 2131870.3 2862181.3 1693177.3 2116761.2 2975771.2 3164024.8 2526977 2052317.1 1335695.8 2439357.9 2931710.3 1445643.7 3315629 2232515.1 2668565.6 2003532.1 2983211.4 1845590.8 2629275.1 1797557.2 615208 3182345 3651872.4 3469993.7 2745788.2 3300977 3830909.2 2414769 2176155.3 1998511 3263264.7 2828761.7 1348446.1 1458670.6 1448439.2 1792879.8 988794.4 3025509.4 2569745 2101278.6 1270626 1551657.9 2701650 1546721.3 2536389.7 2662574.2 1322223.1 3228189.4 2064111.3 1601241.2 2789985.8 2577035.5 2953000.1 1806424.2 2950504.5 1193010.8 1529042.9 3888923.7 2199529.6 4826031.8 5409530.7 2681942.3 2604141 3277615.4 2389889.9 2968287.2 1578573.3 4341137.1 2915745.1 2557684.2 3335571.7 2242686.5 2358409.4 4534375.6 353714.6 3299707.4 1328978.9 1911345.2 2328311.1 1992158.1 3130553 3071694.1 969156.7 1772730.9 2572620.3 2611434.1 2508781.7 2581502.1 832515.6 2008706.8 2015662.9 3761942.3 2507187.5 3625092.2 2535370.7 4249306.5 3025646 2811394.5 4473929 4341211.5 4745177.6 3300946 1811253.2 2807979.7 2189506.2 2794649.7 1902842.3 2780873.5 1396810.4 3296290.2 2197118.8 1643548.3 3198918.8 3870583.9 4536166.5 2821351.9 3350968.3 3045839.3 2494809.4 2173602.6 1943559 4413187.2 113.0597_222.1 C01066;C04091;C04221;C06105;C08063;C08502 Cyclohexane-13-dione;13-Cyclohexanedione;Dihydroresorcinol;cis-12-Dihydrobenzene-12-diol;cis-Benzeneglycol;cis-Cyclohexa-35-diene-12-diol;trans-12-Dihydrobenzene-12-diol;Cyclohexane-12-dione;14-Cyclohexanedione;Parasorbic acid M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;InChIKey=YDRSQRPHLBEPTP-PHDIDXHHSA-N;InChIKey=OILAIQUEIWYQPH-UHFFFAOYSA-N;NA;NA 113.0597 222.1 3;3;3;3;3;3 113.0709_81.6 14348660.7 11067562.2 11758973.6 11721201.9 9523885.6 14422793.1 10408153.8 7690051.2 13598114.5 11390009.6 8328365.4 8021547.9 8334641.1 11563229.7 9455370.8 4341386.7 9097408.6 13205321.3 19118123.5 11909259.5 12995974.5 15404412.4 9365697.2 8286325.4 14062254.6 13153400.7 12768591 16152387.5 23392058.8 12287532.9 11401356.6 12185609.6 13662930.8 10322677.9 15705619.7 11218319.2 8705503 11683516.6 9245465.2 8791327.2 5729821.3 10522539.9 10641503.6 8595330.7 10039598.4 13821838 7371926.2 11106635.4 11337154.9 10369016.8 12732317.2 14549443.9 17394824.1 16859311.7 7995780.7 10152607.6 8957965.3 8895787.7 9744468.3 13898457.6 14133532.7 16137839.8 10004354.9 7835630.8 13165074.8 17283886.7 10994469.5 10107768.4 15983580.7 11224277.4 13271033.8 12152876.7 9774725.5 14661051.2 14488150.3 14558217.9 9635875.4 11111564.1 17449981.4 18960317.6 15267504.3 15808619.6 13245172.5 5475487.8 9758311 8303098.3 11663505.9 7690590.3 13751439 5008191.7 8148744.9 13290705.7 8967564.4 9990909.3 7932648.3 11782553 12455686.5 10005118.4 9876233.7 11367107.9 11513908.9 11263968.3 11283782.7 12010395.5 17843739.5 11640336.4 11750600.1 10391618.2 11260753.8 17389242.3 10773923.7 10555420.6 13340109.4 9970680.6 15869891.6 11343726.2 13150147.2 6896473.2 9359599.1 10167307.8 8677713 11439474.7 11999725.7 11703477.7 10677621.8 10180109.1 13791454 9994410.5 8001855.7 10113970.6 9582257.4 15565151.2 9961961 11871143.7 11708717 12581890.5 8536153.2 5597138.8 8793467.3 8678091.3 9879006.2 13403655.1 10099041.3 6222982.1 13432109.9 13003906.2 19533679.8 19613588.1 21866893.1 12659603.8 18014801.1 4819213.7 9550425.5 7298835.4 7740339.2 6668295.6 9960825.3 8081637.7 8328851.9 12464134.5 12926362.2 13473979.4 7406232.1 10591120.2 10308889.1 18686338.6 10151698 9798076.5 14318839.2 9712786.2 10842957.1 10482808.3 11971463.6 16962338.7 7130279.1 8118977.8 12440110.6 13601034.7 14461445.3 15855915 20579479.6 13015367.3 7941205.3 9943217.8 7709119.5 8630653.5 12887233.7 12917034.1 13566042.7 12027518.6 9804773.5 8236343.5 11711742.7 10441496.1 15641668.1 11578553.5 14751840.7 9185570.9 11975744.2 12363875.9 10916836.9 10837638.5 12619361.3 8076961 15115590.8 9669924.7 10129322.3 12595222.5 14513510.4 7722549.3 16923298.6 14257027.9 16757252.2 17022540.1 18843417.3 11631224.4 20184257.8 9893499.5 12223711.2 17002171.8 10066403.5 14364666 13118959.8 13057934.5 11491078.2 12312331.2 11752199.9 14207500.4 6207317.3 10620175.1 9070838.8 10945529.8 8595389.9 6132383.3 8639650.6 9280492.5 7300991.3 10751886.3 8888695.5 11664652.8 9040675.1 13975099.4 6716144.9 8814631.9 8338404.9 8707383.3 11910898.7 113.0709_81.6 C00067;C01659;C10140;C15418;C16453;C18421;C19780;C19783 Formaldehyde;Methanal;Oxomethane;Oxomethylene;Methylene oxide;Formalin;Acrylamide;2-Propenamide;Cucurbitine;5-(alpha-Phenylethyl)semioxamazide;5-(alpha-Methylbenzyl)semioxamazide;4-(N-Nitrosomethylamino)-1-(3-pyridyl)-1-butanone;NNK;Propamocarb hydrochloride;(R)-Piperazine-2-carboxylate;(R)-Piperazine-2-carboxylic acid;(R)-2-Piperazinecarboxylate;(S)-Piperazine-2-carboxylate;(S)-Piperazine-2-carboxylic acid;(S)-2-Piperazinecarboxylate M+2ACN+H;M+ACN+H;M+H-H2O;M+H+NH4;M+H+NH4;M+2H;M+H-H2O;M+H-H2O Multiple InChIKey=WSFSSNUMVMOOMR-UHFFFAOYSA-N;InChIKey=HRPVXLWXLXDGHG-UHFFFAOYSA-N;NA;NA;InChIKey=FLAQQSHRLBFIEZ-UHFFFAOYSA-N;NA;NA;NA 113.0709 81.6 4;4;4;4;4;4;4;4 113.0726_86.5 343827.4 0 0 0 404378 0 869657.4 0 0 0 0 0 1930646.2 0 0 0 0 0 0 0 0 0 3888651.7 2922642.9 2089043.9 0 0 0 4064767.2 505316 4084275.7 0 0 0 0 0 0 3286823.4 0 0 4309098.6 0 0 653030.4 221949.2 3059489.5 378247.6 351392.4 0 0 843326.4 6213718.7 711556 6444741.9 558016.1 588778.3 537233 1328331.2 738368.4 2042421.4 806701.8 5234155.1 944544.3 3077600.7 2080090.7 3761490.1 722231.7 474780.6 800372.8 823806.7 946146.9 4768970.8 802488.1 824378 2153516.1 1016112.1 578753.7 3243285.5 620576.2 2474273 571312.1 6543685.4 1172856.9 2085545.4 492160 2601126.3 600112.8 1751679.6 1503260.3 512990.2 681146.8 1688892.4 608457.3 697744.6 954105.2 1481774.5 3051759.1 349830.2 0 617489.2 4389599.3 0 0 0 791178.5 2241339 2342027.8 714743.4 1378958.1 3559679.3 1551510.8 3760614.7 3203610.7 3265632.1 662370.4 766247.6 2370783.3 0 2629355.2 594859.9 0 0 406396 1724390 1107649.9 509546.2 0 3946719 0 1917823.4 733369.1 1888587.3 956119.4 10080688.8 770659.8 0 0 0 0 722956.5 935125.6 1397140.9 1216874.5 1644911.6 1201668.4 0 1080631.8 1517426.5 1021192 742635.3 2565963.3 0 0 0 633816 0 0 0 832491.1 741265.7 2081627.9 942342.4 0 0 0 0 844124.2 833538.8 0 3152612.4 1092631.2 0 950398.4 385836.5 0 3553106.9 2876043.6 854070.2 5814105.7 2312937.9 5033670 0 0 358378.6 517800.2 661883.1 1906445.6 1558620.3 1738015.4 1618911.2 338390.9 702575.4 3404586.9 0 0 1754572.6 501350.4 0 0 0 0 0 386599 1343330.4 1472383.4 3442485.1 7366730.4 1929880.6 1031326.1 235968.6 692151.8 0 1593818.9 4020797.2 2282159.1 101860.4 2183748 1587139.5 1075460.6 2975136.7 1511591.3 4921977.4 0 2449322.3 1702338.7 2249957.4 6523804.4 2074983.6 341567.6 2594205.9 3060500.6 0 1674853.4 911412.4 0 0 2320702.2 89220.3 0 0 1802732.9 0 127115.2 0 0 0 49417.7 113.0726_86.5 C10140;C14082;C14098;C18421;C19780;C19783 Cucurbitine;1-Methylnaphthalene;alpha-Methylnaphthalene;2-Methylnaphthalene;beta-Methylnaphthalene;Propamocarb hydrochloride;(R)-Piperazine-2-carboxylate;(R)-Piperazine-2-carboxylic acid;(R)-2-Piperazinecarboxylate;(S)-Piperazine-2-carboxylate;(S)-Piperazine-2-carboxylic acid;(S)-2-Piperazinecarboxylate M+H-H2O;M+2ACN+2H;M+2ACN+2H;M+2H;M+H-H2O;M+H-H2O Multiple NA;InChIKey=QPUYECUOLPXSFR-UHFFFAOYSA-N;NA;NA;NA;NA 113.0726 86.5 4;4;4;4;4;4 113.0902_81.4 1907447.5 1531007 1692215.1 1568037.1 1866356.2 1546535.4 1431949.5 1409914.9 1432871.7 878237.6 1227139.9 1024578 573276.1 1087212.3 1201272.7 934100.1 2077807.2 377910.3 1803429.1 1575417.5 965253.9 1369518.7 1265775.8 1808422.4 1092663.8 1648747.6 1713212.2 726479.1 2355316.5 1636524.8 1595412.6 1662771.9 1095673.5 899557.2 1520059.6 1458406.4 1488703.3 1346138.2 1783456.4 778005.4 677833.1 1257827.1 1024478.3 1315047.5 1083908.3 1916179.5 1409177.5 1764039.1 1395562.3 1285819.4 1599886.6 1792377.9 2487690.1 2575667.7 988387.2 992431.7 1422533.3 1415328.7 598735.3 1113716.2 1810007.2 2163414.3 1213882.6 1083951.3 1681634.7 2197819.4 1722754.9 1548175.9 1067628.6 1762981.7 1589990.6 1175621.8 1070103 1557781.1 1953441.4 1832641.5 1118443.3 1710959.9 1366846.3 1460861.2 929417 1425589 1616438.3 912414.4 1059533.2 2093137.5 1143354.1 1233142.1 1163362.5 921895.4 1242360.4 860889.1 1780373 1286823.4 1225298.5 1466903.5 1097118.3 1287709.4 1232438 1296413.9 1241511.2 1200139.5 1168309.3 1645409.6 1301284.8 1103069.4 1467752.2 1057814.5 1181115.2 1994970.5 1396942 1420314.1 1648252.9 1455656.9 1633693.9 1138318.3 1447073.3 1509830 1037083.6 1421046.7 1109273.6 2024374.7 1127815.3 1469132.6 1369028.4 744396.9 1803813.6 1448753.7 1020066.3 1729014.6 1141668.9 1208686.2 1356496.8 1530474.6 1086770.7 1133491 1357133.6 0 1606116.9 1247390.9 1374449.8 1082716.9 961210 1120918.2 1405677.3 1228083.9 2523269.2 2530894.8 3003441 1477514.3 2587673.8 531987.2 902838.9 896761.6 1276206.1 732589.2 1335789.8 1180160.9 966164.8 1368443 1182655.5 1386720.9 949158.1 1391742.1 1058192.9 1162083.4 1149296 1180174.7 1970849.9 1591092.1 1561865 1550687 957191.4 2493759.8 696730.2 1442431 1686246.2 1608229.7 1877856.5 2137418.6 1688073.5 825384.9 1170938 1418456.3 1845709.1 1359279 1375721.5 1336385.1 1292690.7 1114522.6 1575286.3 1703058.7 1150459.5 2224176.9 1207276.6 1409214.7 1602005.5 1342155 1407719.9 1497637.1 1407826.9 1401765.8 1547432.2 1151467.6 1734164.6 1616360.8 1393952.9 1613462.2 1916439.9 1029222.4 1668638.6 1632404.2 1182934.2 2564390 2224700.8 1914251.1 1875735.4 913866.9 1419243 1649317.9 1532797.2 1369944.5 1735670.7 1832219.1 1617608.1 1889874.9 2014750.3 1683258.4 1453337.8 1180595 907342.8 455698.2 1114150.1 1185800.6 0 1377295.1 1001438.3 1555012.2 752799.8 1003343.6 850471.7 1337915.4 1034250.7 936734.9 841884 983802.1 1260762.7 113.0902_81.4 C00388 Histamine;1H-Imidazole-4-ethanamine;2-(4-Imidazolyl)ethylamine M_[+2] Unique InChIKey=NTYJJOPFIAHURM-UHFFFAOYSA-N 113.0902 81.4 1 113.096_223.8 1855490.7 1143154.9 980940.2 1163091.6 915562.2 804146 1467485.9 932579.4 1031315.4 746987.1 740240.7 721242.1 882457 1104890.5 837070 575757.5 846779.7 959341.6 648787.3 1099608 418266.3 783827.6 771052.1 683729.7 1054093.5 1270149.6 379031.5 914537.8 1148093.9 732232.6 693991.5 905905.4 986532.5 688207.6 917161.5 717217.9 1539379 676033.8 757070.2 1407743.9 866675.1 848675.9 1059023.5 1248806.1 801350 803353.2 1171159.3 1853415.5 791880.5 898661.9 585350.4 1085954.5 1123380.5 1141888.1 1264159.2 1268522 970917.8 1060009.7 1053561.1 1263745.7 808360.8 711032.6 1182286.5 1005792.5 920507.3 970002.8 888240.8 855178 570213 667143.9 660268.4 1126825.3 802384 816570.9 1130883.3 1051424.4 1171287.5 1099490.1 866832.4 431765.4 1294878 908407.1 281241.5 384546.8 851878.8 951469.8 1052390.2 785972.6 738019.4 475500.6 1253949.7 445578.5 1254349.6 1502325.2 752487.8 632541.4 651506.8 1561217.2 1432665.3 688616 522513.5 1174304.8 1207359.2 1133094.3 919451.8 1217461.3 920091.2 1313073.8 884834.2 628844.2 689001.8 1152322.4 1653088.8 417887 1126480.8 1213267.4 1073344.6 828115.2 842221.3 731539.6 704117.2 1145954.5 615268.8 810729.3 1137920 939969.4 608457.8 313899.5 1111507.3 539526 930531.1 609643.2 818645.6 1220963.3 774721.6 664238.5 704911.8 917588.1 868756.5 1073022 616673 485843.5 547485.4 642720.1 1086032.8 847861.1 1289795.9 1456337.6 567405.1 1056294 640810.8 1121126.5 809500.5 833967.1 1261719.9 1066201.5 865110.9 1038412.2 620174.5 1109491.9 1014326 1119711.6 792776.7 304319.8 778144.3 792698.5 1554082.8 1667477.2 897700.9 557851.1 1340762.3 472909.4 844625.7 609284.9 680725.4 818847.3 461088 976413.5 1097801.5 630217.4 1024274.8 843905.5 758251.9 1218339.8 952121.7 1188016 309408.6 782350.9 575428.7 916660.2 782583.8 848366.6 1205424.1 981647.8 1368766.9 912634.3 1157016.9 836399.3 1395728.2 1325955.3 1330876 1320641.4 813403.8 989990.2 367886.7 600164.3 747627 852084 1621138.2 979212.3 806441.2 765348.6 1158845.4 782458.5 1308316.3 898078.9 1138861 1454233 522081.9 1287504.2 607499.6 961157.5 1596564.3 667407.1 1322928.2 734219.7 1241858 1529963.8 1091234.7 1019154.3 910364.6 733675.1 717598.3 749219.7 1172154.5 468937.9 549251 1088162.3 888839.9 822513 766403.3 897337.6 654147.8 1200746.4 1331594.4 938746.7 973244.5 113.096_223.8 C12290;C12296;C17714 Ethyl isovalerate;Isoamyl acetate;Heptanoic acid M+H-H2O;M+H-H2O;M+H-H2O Multiple InChIKey=PPXUHEORWJQRHJ-UHFFFAOYSA-N;InChIKey=MLFHJEHSLIIPHL-UHFFFAOYSA-N;InChIKey=MNWFXJYAOYHMED-UHFFFAOYSA-N 113.096 223.8 4;4;4 113.096_24.5 1333804.2 1373447.1 1367473.9 1601407 1061490.3 1088434.6 1093555.6 1167399.1 1242330.4 1060728.6 1508212.4 1104275.3 1139770 1089822.6 1217051.8 1250927.7 1596216.6 1306382 1477155.2 1189564.2 1230310.5 1506159.4 1251381.8 1705777.4 1510269.4 1223507.6 3914940.9 1921438.3 1566471.2 3158503.6 1271289.6 1856115.8 1064925.1 1541146.9 1238528 1240142.6 3072860 3166769.4 2320993 1779778.9 9181136.1 4627847.8 2550801 1935461.5 1937366.1 4799901.4 3946830.5 3081053.7 2446818.5 1714800.1 4068467.7 1242138.5 1298408 1277765.6 1186085.1 1251498.8 1198291.4 1194111.2 1244009.5 1682909.4 1285206.4 1447826 1198051.2 1191927.1 1184710.9 10091343.6 1194496.1 8375600.4 1262738.8 1326687.2 2252482.6 1249059.1 1488493.7 2068888.8 1264639.9 1242251 1463767.5 1174295.3 2105101.9 1318096 2404426.3 2128816.7 1231205.2 1212698.4 2143718.3 2158118.1 2730178.3 1949530.6 2635358.8 2030094.3 1785616.1 2993957.2 2237707.7 1325948 1307460.2 1380544.1 1317100.5 1204654.8 1575371.6 1246723 207331.4 815440.5 438673.8 1336220.5 744516 701986.3 633894.7 931234.5 1705195 840701.1 807993.3 1173116.8 1709203.4 1700923.9 1275998.6 1711785.8 2064103.9 1686742.9 1553620.4 5525628.8 1288994.3 2745756 1739426.5 282031.8 1773320.1 1841269 284191.8 1519626.9 1917505.1 3699156.1 3829091.5 3443573.9 4067718.1 4438544.4 4103806.8 4145127.2 3761571.6 152529.9 7100004.6 4000935.8 3481947.9 3942649.2 3556935.7 4438163.2 4205061 4093087.9 3124383.8 2852464.4 2778402.9 1271259.9 1111031.2 0 0 1909092.1 0 1184315.5 1550804.5 2457719.5 1419215.8 2510748.4 1562945.8 1443998.1 1158470.8 1086558.7 2230658.9 1206564.4 2110957.1 1179975.5 3439647.9 2876842.4 2701284.9 2788318.5 2154095 3357685 0 4558815.8 1048666.8 2367569.3 3801936.8 2802967.3 3583224.4 3669210.5 3102696.1 2714163.9 2039446.5 3814350.1 3879491.9 4355066.1 3796113.4 4363457.2 4556333.3 3116587.3 2312326.4 2416124.7 2710829.1 2524383.1 1968192.9 0 3254859 1612286.1 155651.8 1208031.1 2439635.9 272662.2 861211.4 0 1634865.7 1879619.5 557816 1028010.8 2419200.1 1865476.6 1317115.2 1409998.5 1248885 1432114.9 1678037.2 1844578.5 2118464.1 1836586.5 1239642.9 2551903.9 0 0 3081007.3 3048343.5 5833526.7 1853676 1377864.5 2416664.2 1955232 2974192.8 2333418.2 3743524.6 0 2713991.3 3036297.6 2866138.7 4982640.1 3856741.8 4966202.6 3422174.6 3407734 192807.5 501345.4 4062027.6 5681258.8 113.096_24.5 C12290;C12296;C17714 Ethyl isovalerate;Isoamyl acetate;Heptanoic acid M+H-H2O;M+H-H2O;M+H-H2O Multiple InChIKey=PPXUHEORWJQRHJ-UHFFFAOYSA-N;InChIKey=MLFHJEHSLIIPHL-UHFFFAOYSA-N;InChIKey=MNWFXJYAOYHMED-UHFFFAOYSA-N 113.096 24.5 4;4;4 113.1073_226.2 3336847.5 4452087.4 3547354.8 2217799.3 5857712 2609126.4 3791296.6 2577493.9 477548.4 4859703.2 2165889.2 3290585.6 1860761.4 5140093.8 6249017.3 1672767.9 4654503.9 913263.9 5874753.2 5062257.1 4707456.3 3908222.8 2758428.9 3225036.1 3557213.8 3504338.9 1729505.8 2490134.7 2439805.6 5456426.6 5604139.1 7895324.2 3646781.4 5892660.1 2162287.1 5830399.4 5824640.1 6474992.7 3698801.1 3214439.8 6563961.8 4554129.4 4095069.2 2526289.2 633764.3 3015944.9 2590552.1 4172434.2 4272909.6 4860926.6 3247911.5 3373624 2634130.8 2223593.9 3168718.7 5078377.4 992383.8 4282983.8 3556261 4554631.6 1279919.8 3293011.5 2818489.4 1121589.1 3260528.8 3322385 3283392.2 1265291.3 1612454 6211831.3 4607501.6 4616756.1 3910285.7 5941145.3 4848866.5 6804497.3 6805723.4 4634797.6 2247552.5 7616850.3 5691830.8 3567477.4 5681379 2959756.6 2882335.9 2752436.3 4778733.1 2979645.9 1906907.1 2470713.9 2581380 5775473.1 3237731.6 4073542.5 1758741.2 4183770.3 4578436.3 6074338.9 5652734.7 4934645.9 7078480.4 6684385.4 4002894.8 10050790.7 5500360.7 4144650.1 7169242.2 4486552.8 4856248 2352409 1165624.5 3344778.4 2157565.2 3477540.9 1701513.2 3479097.2 4047269.9 4735990.2 4997869.7 3201884.2 3522168.3 1581565.5 3577321.3 2562343.2 3098443.3 4320347.7 2808959.4 910014.7 2654554 2795227.6 2361175.5 3688572.6 2588046 4394927.7 2959789.5 3940134.8 2277618.7 4620945.1 4150782.6 3816219 2417357.1 3110441.6 3468220 4724725.2 6382406.6 4954807.1 1959804.8 3857428.7 3266587.6 2491079 4482188.5 6521566 3455821.7 3064593.2 271135.4 3206202 3709616.5 5708881.4 3971218.3 2912213.7 2595020.5 5009988.7 4470587.6 4205997.1 2035879.1 5277801.4 1590236.1 3695342.2 4370147 3628404.6 1048215.7 4080192.1 2148881.4 2233017.6 3991832.6 1811864.6 5602168.5 3243833.4 3470288 3901927.4 7663121.1 6785904.9 7257398 4105241.5 6827039.2 4135362.3 3571872.6 3065629.3 4778809.6 1412512.6 2946752.5 1886553 4418736.7 3107713.3 5151884.6 5430313.9 3309226 4658383.4 2212470.6 5648230.9 2957338.6 5420228.9 4471214.7 2841181.9 3164493.3 3619169.6 4266975.8 2660223.9 1997151.4 3108598.8 2755482.4 3058917.8 2717095.7 3977934.4 5023406.3 3218886.4 4060789 3244492.4 1918052.1 6420818.5 7870300.1 6295316.6 3146466.4 6655262.4 2093425.5 3595866.6 3345514.1 2174947 4604379.7 2632804.2 2519089.6 3794783.6 3985272.1 2046629.9 5915599.2 5519300.3 2225962.8 2791612.8 2269644.4 1982994.3 1744909.8 5078724.1 3152461.7 5105663.9 9738745.8 4624328.6 5325750.3 113.1073_226.2 C12244 3-Buten-1-amine M+ACN+H Multiple NA 113.1073 226.2 4 113.1073_278.5 6764155.6 5129387.8 3289280.2 310163.1 3926279.8 1156842.7 3961224 3938538.7 2458796.8 3210590.2 917531.4 3517866.4 2733827 379960.1 4075978.9 3257213.2 4585011.8 3623395.2 4852102.4 1884734.9 1345506.6 2075753.5 1712940 2607845.6 3462364.4 4656552.7 288822.7 2927752.4 3293139.3 2472675.3 4978068.8 5007043.7 3784560.8 1151387.3 2110002.1 2725908 2429109.6 4150554.5 1621864.6 2788945.4 1443036.9 3288550 5135153 1606856.4 2373672.1 1515244.7 3326958.2 2468398.7 1801316.2 2209103.5 1672238.8 3885610.5 1877101.5 3619831.6 1223250.2 1689654.9 4261655.3 1828900.4 3588401.8 1683474.4 3446818 1976292.6 1478522.1 2823274.9 2580170.9 3899103.3 4062522.1 1634497.8 1856878.9 5156262.1 5817150.7 4231626.4 4182280.4 3603267.5 651548.1 2748804.3 4160759.5 3652571.6 6741489.3 2144716.9 5132917 272378.5 2871730.1 4357320.5 3836574.7 972358.5 2642863.8 993625.3 2620763 3434675.5 2657310.9 287112.7 1916927.5 3883674.1 976092.9 3234861.2 2763484.4 3119638.5 1829018.4 2415491.6 5977500.3 4451996 2568973.1 3579308.2 4671405.4 2412158.7 6367640.3 2382497.6 1750096 1925632.1 1263064.6 1793668.6 5329943.6 4807605.7 3977405.1 2187185.6 5245009.3 948191 2045256.3 4870361 2638584.8 893470.3 2497389.9 1146933.1 3759506.2 2944182.3 565213.2 3281093.7 1212215.4 1788440.2 3043835.9 1570215.3 1613375.6 4008297 3529858.9 4363505.8 1989480.8 1993878 2339730.6 4173147.7 2490613.6 2677249.5 1489267.8 1952213.1 2666281.9 1204491.2 3427087.2 1497942.5 2889761.4 3486999.6 3072573.5 3288713.2 183296 2281708.5 2874431.1 2610605.6 2935186 2171962.5 2223246.4 1542404.7 1667696.9 1373967 1975162.3 2597797.6 96400.3 2163548.4 2379231.8 2936154.6 470608.2 4339355.2 3690717.4 2280395.8 136078 3330181 5364189.8 3293205.8 3843507.9 4502153.5 3473984.9 4549536.7 4150935 2429590.7 1784796.7 1514246.3 6599413.6 4712342.1 2247492.4 595937 2193300 2344466.1 4130687.7 4991328.3 1779786.8 2840366.5 2283872.6 2971357.4 2783413.5 2782049.3 3784050.3 4650278 1842606.9 5529395.3 741301.7 1895051.3 53796.4 2757095.5 2065524.8 1907502.6 905214.2 4516557.5 1401152.5 3779649.9 727477.3 2585142.7 3948550 2903191.9 2392602.4 4598559.6 5869638.5 4283372.8 3487238.3 2286105.6 1446383.4 3567696.8 4017759.2 2710937.4 5818064.7 4639692.9 3207147.2 3297518.3 2597945.6 2426875.4 1440592.5 1822433.8 1645977.2 4698430.6 2217108.4 416273.4 2754185.1 3220038.7 1555197.1 3411145.8 4168266 2747732.8 2754978.8 1483665.8 3544961.5 113.1073_278.5 C12244 3-Buten-1-amine M+ACN+H Multiple NA 113.1073 278.5 4 113.4992_113.3 0 371674.5 283118.3 332556.4 0 0 0 0 262484.1 0 0 326853.4 320474 0 3929618 0 0 714335.2 0 221262.1 0 0 0 603896.3 0 430346.9 560260.5 0 369939.9 0 246483.9 0 300193.7 417283.6 0 0 286659 0 389344.5 0 276929.1 3950126.5 487827.4 0 761302.6 0 0 0 354789.6 348780.3 0 0 0 0 500810.4 0 0 337990.9 224028 210666.8 281307.8 0 283904.3 0 0 0 780777.1 0 0 0 0 0 828535 0 0 0 0 0 0 0 0 329204.1 0 0 322668.9 325288.8 0 0 0 367471.1 0 148802.5 0 0 0 0 1850165.4 0 0 925168.3 2751361.1 0 0 248397.3 0 692239.6 0 395291 0 0 0 834935 0 0 0 261936 0 0 0 616957.2 420701.7 0 0 0 503856.3 824008.2 315110.1 215860.2 0 0 201442.5 0 0 0 377073.4 409455.2 0 412594.9 297082 0 0 349632.6 0 244347.3 0 0 0 0 0 0 0 0 0 0 0 0 62812.5 0 0 138005 0 1024072.8 0 0 10357.4 1492584.6 0 0 0 0 0 0 0 0 2104444.7 0 238610.5 468763 2704912.1 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 785528.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142887.9 0 0 0 0 0 0 0 0 0 0 0 0 113.4992_113.3 - - - - - 113.4992 113.3 4 113.5178_18.9 547795.1 186661.5 189286.8 133407.8 113548.5 144461.7 194654.7 169714.7 228568.9 120635.1 190066.6 163628.2 135104.2 157980.4 156548.2 135895.2 171182 95309.9 139300.5 149277.2 154319.4 194564.8 93397.9 81936.2 148209.1 153435.5 108525 157531.5 120142.3 153042.1 91306 159047.2 139267.8 82524.2 125453.4 111437.9 149604.9 91076.4 132343.1 117370 175037.8 143326.2 88204.3 154699 148529 96657.2 188886.7 146891.1 114224.5 106803 236678.4 0 0 0 124287 113987.4 150092.9 110001.1 177764.9 196743.1 127694.6 199826.2 94489 121947.8 108127.7 218171.4 127593.8 223268.5 86562.1 133327.7 187589.2 158683.4 170795.9 230979.9 0 0 98902.3 227849.8 171077.3 74177.9 165254.9 128573.1 149484.9 115710.9 204640.1 181597 101945.7 63778.5 86551.7 182377.9 232699.1 155539.3 116526.5 74540.6 212844.7 100002.5 50932.8 0 0 0 0 0 0 176037.8 149217.4 85546.2 145223.8 150994.7 124884.8 139478.3 99588.3 156385.3 135335.5 115177.3 155231.3 154310.2 131379.9 121310.2 143638.7 145710.7 124828.6 131283.2 146171.6 140964.6 110654.1 114462 340141.9 157069.3 156660 178024 152560 118803.1 129248.3 107783.2 142599.3 125622.1 111038.6 512323.3 150411.4 121450.5 107183.6 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30015147.8 20364135.2 15305071.9 3733714.2 14123248.5 6538381.5 13160526.3 46312093.2 30152802.9 14802039.5 14020640.9 36873119.3 36559793.8 31621542.5 35198616.3 40261081.7 40895589.3 21523998.7 17133644.3 15760814.7 17359103.7 14293840.7 39923277.9 18271875.6 16841665.4 20741167.8 19971955.7 18754286.1 16535042.2 34684177.5 15737042.1 16768163.4 30287776 13242598.7 13339229.3 18676687.8 23421345.4 38961665.6 38409843.1 12652764.3 22465095.1 17329946.5 22807703.8 7815405 21861794.6 14552095.1 28133594.1 12058700.4 29263033 10361753.6 12552381.9 34836866.5 25311338.8 49654131.5 6663265.8 75349910 17413155.9 32828216.8 14022521.9 14399053.1 33306098.4 31383965.1 30868980.7 33531458.2 37688396.7 33240737.4 30569880.4 29852316.4 27041057.4 58794993.6 16875424.4 16695142.5 36227304.4 21766065.6 26724916.1 26301187.1 14278695.7 10788209.7 10221921.6 30474260.6 13859108.3 13917496.4 24245065.8 13989223.6 21696834.7 27232898.2 35640097 12313518.3 8103828 5725571.1 25974728.1 7485942.1 28029272.9 7588570 29521449.4 37520802.6 27797164.5 7345091 30206659 52651642.3 0 21881820.9 12929842.5 13196810.4 10296011.3 15722660 23875663.2 15138447.2 12492208.7 44114681 43680639.6 34704628.1 22238038 21723126.2 13642536.2 26815859.4 30392309.5 11855594.2 9451881.5 7468325.3 26684705.7 32054160 28895591.9 44547612 17783593.3 11732417.8 27528162.1 39900273.1 22895659.1 10068549.4 57410359.9 15867626.8 6598959.6 20164990.9 25472389.4 51529098.2 28955691.4 22998541.8 12956605.2 15147979.8 42333655.1 27434097.5 32992583.9 18629223.8 24663202.9 60259963.7 11967721 18429659.8 25581890.6 9945012.9 28783912 26382518 11180355.3 15087209.1 21449644.9 22000466 21303438.9 9538772 21795677.6 36175114.3 35396104 31167033.3 31958130.7 31735774 28555232.1 3075155.4 10001608.4 28302048.5 3477547.3 25448986.2 40541696.6 48210534.8 27176183.9 18005871.1 15661540.6 64773667.4 12010920.5 24386650.4 11115549.2 48821073.8 33470483.1 30558999.7 32153891 15328005.2 26238018.2 34385073.9 33636674.7 12261763.5 36311136.6 10586998.6 21277044.2 16615758 24674177 33048028 30536697.5 23756463.7 16986056.6 0 8351335.9 40591889.3 30690726.5 20884270 25876722.9 21891380.5 5953022.3 10373578.2 26259547.1 24818226.8 26154683.5 16955588.1 114.0316_49.5 C00251;C00254;C00885;C02375;C05618;C06601;C20396 Chorismate;Chorismic acid;(3R4R)-3-(1-Carboxyethenyl)oxy-4-hydroxycyclohexa-15-diene-1-carboxylate;Prephenate;Prephenic acid;Isochorismate;Isochorismic acid;4-Chlorocatechol;3-Chlorocatechol;Chlorohydroquinone;14-Dihydroxyl-2-chlorobenzene;Chloroquinol;Methylphosphonate M+2H;M+2H;M+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+NH4 Multiple InChIKey=WTFXTQVDAKGDEY-HTQZYQBOSA-N;InChIKey=FPWMCUPFBRFMLH-UHFFFAOYSA-N;NA;InChIKey=WWOBYPKUYODHDG-UHFFFAOYSA-N;NA;NA;NA 114.0316 49.5 4;4;4;4;4;4;4 114.0439_38.2 10828197.7 11687058 11579746.1 11746154.8 13438541 25224926.1 12064346.8 12536574.3 22532833.9 21686474 13264610.5 17165246.1 14896206.2 19630808.5 15401325.1 10560449.6 13833280.7 14962091.5 30013240.2 11802987.7 15030978.3 23674480.8 10702680.6 13499900.6 17517233.8 10794046.7 11189454.8 30685393.3 24482508.5 13330895 13698596.1 10706749.1 14132498.6 12045387.7 22681149.8 13140016 13732202.6 16449313.6 15495434.1 14604562 15360003.1 15628644.2 14975896.5 10768520 17637012.3 21430678.6 10151914.2 12595508.9 10866959.1 10474519.8 9465106.1 12408024.7 13288199.8 13667614 15154737 16149557.3 16137977.2 22243973.4 14645429.3 19944912.4 20112293.3 19750305.3 17985083.5 12598073.1 21342453.5 11221720.8 14083082.2 8713991.4 12966667.9 17263699.5 15113726.6 14094067.8 20002526.9 15573145.5 11820497.4 11312818.9 12110455.8 22953286.4 22981480.9 8906194.4 16038224.2 8776241.7 23170073 5726166.7 15874532.5 13368248 13933603.5 15178378.2 20378070.3 11423430.3 11914716.8 16590749.6 12208196 13738288.9 7935341.4 24013669.7 17849692.8 11225723.6 12634011.3 10882683.4 10484869.5 11325741.3 11142943.8 22843616.1 17657616.5 15613665 19112375.7 22242265.6 15334223.5 23550086.4 28707857.2 14179406.6 27949153.6 16529146.3 14084942.2 22188866.6 21973674 15262383.4 21068151.2 11833147.4 13445758.5 17898914 14177290.4 11223817.9 14467802.7 8402936.2 30509945.7 13521266.4 10099120.3 16190579.9 14460952 16829555.8 17045203.5 14298259.7 12688281.5 15416422.6 13686505.2 7013369.1 10307597.7 12303399 17677787.9 21214395.7 12302486.6 13198107.5 16103285.1 10764209 12277081.1 12596424.4 13102104.2 9995025.3 20269774.3 7019331.9 22635706.8 16350518.4 14416119.1 13872473 10229978.1 15541252.8 15424843.2 13950723.2 29007140 17627510.8 13229822.2 16566955.4 21528126.1 24656054.2 12657698.7 14143281.6 13984387.2 9132613.1 12774150.2 24612689.2 30203390.7 13049614.7 7203997.6 13407531.7 13126051.2 12076844.4 22814818.6 17862779.1 14439978.7 17463818.1 14711461.5 13579275.8 16860818.1 18784032.7 19273806.7 16069126.2 22396877.7 12780653.4 15025209.6 15139696.1 15265882.1 17290255.7 22309433.4 14969255.3 12131944.8 11058194.6 8202079.2 12055042.2 11291734.3 10927655.3 16712866.8 22056138.3 17712121.6 20418177.5 21082108.9 18205398.2 20087080.2 19838506.4 12347326.4 13752089.7 25608853.3 16031922.8 16760737.6 17650818.9 20389617.4 31922237.8 16885942.8 22229788.8 12277885.1 22272601.4 12193019.4 11700585.3 17873521.1 21410684.2 14830721.3 13792304.2 13331880 16203784.1 24541127.6 13675369 12332960.1 13054251.4 11565405.9 12802497.7 18320967.1 12741578.4 14069780.6 13483414.6 9742775.8 14178947.2 8495763.6 8258126.8 8187136.6 8234541.4 9426855.5 114.0439_38.2 - - - - - 114.0439 38.2 4 114.0549_222 3149337 4852068.4 2615039.1 2874504.4 4385716.2 4210630.7 3502356.1 2637907.2 2667294.7 2296517.1 2792565.9 2482702.7 4630108.3 1716551.5 2541945.1 1926773.9 5412139.4 3247801 3404830.7 1394366.4 3085100.2 1533897.5 1286327.7 4231967.7 2202590.4 4828701.2 294052.8 2287693.4 3589548.9 2405844.5 3009233.6 4920996.1 2639877.9 6522255.9 2069042.3 2926434.9 3612048.4 2666739.9 3437714.4 2712543.8 4124171.9 4311520.5 4079680.4 2476477.8 1969670.4 1683784.5 4475993.5 3382085.4 4089963.5 3760452.4 3683236.4 5329494.8 3689471.7 2792601.3 4218146 1379213.7 1589329.6 1200356.7 1423098.1 2046841.5 3353958 5059422 2641986 2691002.7 2486285.6 3181588.4 2847588.3 2104630.4 4097853.2 1480922.9 5082023.8 2754414.6 3196963 3212533.2 5059318.4 5730817.8 3192801.1 2527066.4 3718851.7 2833048.7 1487655.9 2500931.2 5302686.6 4386245.6 5003491.6 3053853.6 3434614.6 1883349.4 2777649.6 5189322.8 2634844.2 2618623.8 2827282.7 5230364.1 2131067.1 3681411.9 3175576.4 4063827.3 2845516.7 3112212.9 3058836.7 2826475.7 2222301.9 6857831.4 7017220.6 4159617.3 5204207.1 2789389.4 3075311.2 1807892.1 3313407.2 2637045.3 2068231.1 2066727 2752824.2 3082542.5 3099493.3 3662464.7 4176794.2 3125337 2193170.1 2897275.7 2461759.7 4706986.2 2805582.8 2106265.4 1617783.1 1832207.3 5410690.7 3879461.1 2430083.3 4591746.8 5500671.7 4153188.6 2421297.8 2663337.8 1881576.4 2270324.3 1848176.6 2837040.1 1847436.1 2453919.8 3176406.1 2421723.8 2973801.8 2648533.2 2428501 3924989.3 3896615.6 3313525.7 2109847 4905099.1 2890994 2763453.6 3951081.4 2871870.9 3888742.9 3112246.9 3098573.6 2805155 2775493.7 1868999.3 4172445.5 4015680.6 2181537.6 2311294.3 1317768.4 2090129 2624736.4 1251924.5 1714984 1619582.8 2735889.2 1627296.4 1679756.5 2774760.6 2374079.8 1977671.6 4888582.6 4249593 3757293 2709658.2 3047733.4 2930353.4 4531211.7 2791126.9 2657792.7 3067447.3 3871953.9 3413371.5 3450265.6 3452465.7 2898957.6 4505228.8 3866836.9 4149624.7 4998153 4260918.6 8003605.7 4997373.4 2493715.1 4404602.7 2277396.3 2014337 4806118.6 2790327.2 2856604.8 1842637.4 1858571 3890766 2461086.2 1561448.6 2864960.9 4769458 2774962 2080592.5 3140228.5 4696182 2222697.1 4588064.1 3480329.8 2910423 3686818.3 4414921.5 3834997.4 2527066.1 5269566.8 4126890.2 2266314.7 5461553.8 2165920.6 2650865.3 3583627.3 2444696.4 2953221.6 1318688.1 4862568.8 2229996.6 3745766.2 2282884.7 1570801.6 2806514.7 1842076 4022093.8 2836312.8 4414166.9 6983467.1 114.0549_222 C03564;C03912;C04322;C07275 1-Pyrroline-2-carboxylate;1-Pyrroline-2-carboxylic acid;delta1-Pyrroline 2-carboxylate;1-Pyrroline 2-carboxylate;(S)-1-Pyrroline-5-carboxylate;L-1-Pyrroline-5-carboxylate;1-Pyrroline-5-carboxylate;delta-1-Pyrroline-5-carboxylate;34-Dihydro-2H-Pyrrole-2-carboxylate;Glutarimide;Piperidine-26-dione;26-Diketopiperidine M+H;M+H;M+H;M+H Multiple InChIKey=RHTAIKJZSXNELN-UHFFFAOYSA-N;NA;InChIKey=DWAKNKKXGALPNW-UHFFFAOYSA-N;NA 114.0549 222 3;3;3;3 114.0585_38.2 10332574.7 11243805.2 9321767.5 10615390.4 10646364.7 19642312.6 10277920.7 8962370.4 19587401 21131651.1 13625740 15625877.8 12408578 14716983.1 12245496.4 10126772.7 13567287.6 15879059.6 23961376.3 10234304.2 15313783.5 20906846.8 10695781 12780055.2 14615797.1 11182761.3 10980702.7 26801976 20234733.5 11725420.8 13964363.4 11712267 13866322.4 9400624.9 21959530.5 14622915.8 12375569.3 15916132.9 15476912.2 12451652.5 16111752.7 15695587.4 13816279.5 11906407.1 16692719.1 16555408.2 8381561.6 13219030.4 10663825.5 10446015.3 10095996.3 11705515.4 11545696.4 14109115.8 14296294.2 15138790.6 16058441.5 17623231.2 11539432.8 16730380 19592588.2 19479269.7 13907586.7 13036737.1 17454619.7 11274164.6 15721981.2 7325853.8 13168068.8 14899749.8 13758076.2 12500944.7 18078797.7 14433311.1 16052394.9 14082092.1 14242720.4 18062928.4 20848301.2 8488577.6 17907714.4 12608696.7 23784815.8 6943920.3 13722509 9814613.8 15642522.3 16184000.4 14480832.7 12719564.9 13833267.8 13912205.6 10427624.3 12542336.4 7582356.4 19744642.7 9678213.4 8807437.3 8538558.4 7809318.5 11399282.3 9664748.9 8816736.3 17505915.7 14562052 15174949.8 14120127.8 18773141.8 11922136.1 18646701.7 23704298.4 12578939.3 18011403.8 15444385.5 13207363.9 13633182 19581245.7 12536977.1 16932904.1 12588696 11238671.7 13969181.6 14154331.7 10992760.9 15399708.4 6322418 32505001.9 14267111.9 10221027.1 11348672 12518622.8 14660063.4 13909291.9 16615118.9 14291235.7 15355106.6 15300778.2 0 12546443.9 12688047.3 15974746.1 15963356.1 13141800.2 9991307.9 12646047.9 10409391 9406255.5 13284981.3 15263860.8 12464038.1 17653919.1 7240584.3 17550144 10242356.8 12880390.3 11386450.4 8623288.6 12500459.7 14865722.9 14050961.5 24840458 15022764.2 13605834 13970497.8 19911902.3 19552561.6 10497844.8 13011273 12328150.8 8180837.2 10881305 21764975 27076759.2 14611078.9 8842638.2 12547307.1 12639778.5 11360919.3 22332087.3 16946538 14583957.2 14942369.9 13435254.1 13322044.2 15368652.2 14578580 17351542.3 13812292.4 22238830.9 11285970.4 15701232.7 13543127.2 14458602.7 16401206.7 14990105.2 14118835.5 12236948.5 11984577.1 10026137.3 8651943.8 8397648.9 10425175.3 17323575.5 19909490.2 17858067 19400272 18114526.8 15382884.3 15750883.6 18108933.5 11375976 8609787.5 25825541.8 16210514.5 15271464 11750978 17495666.6 20034006.1 16511373 15928688.3 9361047.9 19875421.2 11058872.5 13893174.1 16147964.1 19562659.2 15686820.6 13328005.4 9092460.3 19870077.4 14913580.7 12202443.5 10235428.6 16355803.4 0 11475312.3 13219206.7 13792590.6 14913835.9 17137449.9 11279327.3 13344122.1 6945564.1 9089255.3 8774555 10615353.3 12534320.2 114.0585_38.2 - - - - - 114.0585 38.2 4 114.0662_39.5 3164155727 3539815609 3359348681 3413171903 3748483986 6262947510 3491606097 3660961404 5572169170 5887170076 3979480427 4651220236 4128647825 5540319032 4400878145 3356736875 4157958491 4609596470 7864527145 3759108045 4504206039 6561675494 3495522322 3985228735 4927438702 3405140843 3487803764 8047918545 6785354090 4542668373 4424876558 3746018155 4496431616 3954990657 6888666858 4344683114 4330816632 5040357135 4653178390 4440910491 4712610930 4723092578 4499948254 3495897113 4958345993 5836245649 3124836055 4007777729 3524641706 3459739294 3338373661 4003214632 4058163103 4236498779 4487219702 4626512673 4633888180 6237361292 4319941184 5752604881 6052172815 5867004242 5485188699 4012198967 6060054003 3748757535 4704581416 2919820683 4115978699 5255055109 5001777588 4278006985 5274759817 4388287502 3760607956 3715406726 3805413968 6134938419 6257651402 2892178186 4803535867 3164655485 6904220268 2195529740 4741638349 4066561084 4391783927 4455028020 5813020409 3877429740 3969938320 4811555555 3365977048 3840090448 2392438012 6029880527 4678269870 3181492133 3288588200 3150922539 3406384796 3456970107 3335290191 6085690833 4712552022 4332830271 5396597777 5624227733 3918950661 5981921897 7298463603 3968333329 7099613263 4620745952 3950955031 6129034693 5830488539 4400820840 5903369695 3513293472 4171567731 5705806946 4415279677 3216028588 4268481473 2736907500 6605923343 3972100593 3104970387 5060374841 4060816041 5107717484 5092368936 4769303329 4102883109 5203985120 4753404211 1506535273 3517660295 3793684144 5178600118 5963935379 3844905460 3832941783 4760401179 3189112035 3802384305 3842675766 4198561198 3363467766 5532725532 2342025797 5772953326 4718498056 4335979521 4090191538 3217360966 4366772195 4300260454 4210379715 7456142353 5082762138 4106915815 4521428487 5916190858 7042213563 3838605187 4030150248 4292134780 3069658553 3789149367 6535064857 7482235452 3963362642 2574573719 4004914067 3880415815 3930725667 6245135612 5072459656 4430206444 5079911533 4420517660 4131310033 5081551564 5281916920 5626231363 4579660456 6146958402 3934094285 4596658405 4409792070 4716116832 5006302841 6295610433 4566476883 3927545787 2503884894 3057631585 3715652451 3292558226 3310805393 4689222022 5936407814 4851010506 5739270677 5837529914 4976862991 5379213194 5052120687 3421653209 3842362512 6983973759 4553399089 4637641678 4288356810 4990215387 7332459848 4316905059 5189796268 3270514613 5746102082 3563932258 3535005599 4893552680 6367491506 4873861756 4452218657 4094609878 5204412147 7592462209 4690765767 4143353189 4403215565 2259757007 4307749090 5876342967 4477356935 4894356578 4586555621 3488616948 4988828148 2917261772 2934242286 2916514481 3122140538 3673090467 114.0662_39.5 C00791;C00791 Creatinine;1-Methylglycocyamidine;3-(N-Nitrosomethylamino)propionitrile;3-(Methylnitrosamino)propionitrile M+H;M+H Multiple InChIKey=DDRJAANPRJIHGJ-UHFFFAOYSA-N;InChIKey=DDRJAANPRJIHGJ-UHFFFAOYSA-N 114.0662 39.5 1;1 114.0691_32.1 4429326.5 0 0 0 0 0 0 0 12616358.1 0 2428038.4 0 0 0 0 0 0 0 0 1805569.6 0 4118816 0 2801518.3 0 0 0 0 0 0 0 0 0 0 0 1968947.9 0 0 1634372 2988743.8 0 0 0 2953618.6 2252951.5 0 0 1804855.3 0 0 0 0 0 0 0 0 1320606.7 1150588.9 3165968.2 0 3299919.1 0 0 2048168.7 0 0 0 7319654.8 0 5497883.7 4846457.6 0 0 0 0 0 3675086.3 0 4353844.3 0 127171.5 0 0 0 0 0 0 0 3864438.2 0 7332452.6 0 94618.5 0 0 0 0 0 0 0 0 0 846595.6 4242641.2 0 3290173.9 0 2385046.5 0 0 0 4404878.2 0 0 0 0 1822945.1 5142651 6464161 0 0 1245604.9 608030.2 0 2769875.3 0 0 2424797 1664142.8 0 0 0 0 0 3640424.9 0 0 0 2005594.8 0 0 0 0 0 0 0 0 0 0 8784347.5 0 0 0 0 0 0 0 0 6477290.8 0 0 0 0 1215367.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1112783.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1529962.7 0 3263246.6 0 0 1233017.7 3323567.8 0 0 0 0 0 0 0 1991942.9 3393681.3 0 2650283.1 0 3726460.4 0 0 2270249.4 0 0 12562926.1 0 0 4614952.7 4024518.7 1484071.9 0 0 2035009.5 1101483.3 1319209.1 0 0 0 0 2646238.8 0 0 0 0 114.0691_32.1 C11181;C11801 Proflavine;4-Methylburimamide M+H+NH4;M+2H Multiple InChIKey=WDVSHHCDHLJJJR-UHFFFAOYSA-N;NA 114.0691 32.1 4;4 114.0733_234.1 5124514.4 11687311.2 4549269.1 8767304.6 5263131 3551481 2462884.1 8067984.4 5229012 2742810 7251921.5 4692375.8 4795271.7 2649106.1 6471786.4 4587662.7 5682026.1 3951021.9 1401831.2 2527500.8 3921067.8 1654617.7 821285.5 2882782.4 2275722.2 2711683.4 2268572.4 2475765 1217527.6 3534016.8 3626201.7 2952610.7 2957697.4 1641830.9 1890929.1 2846197.5 5393299.6 5457507 2763712.9 4673286.4 4053509.3 3159893.5 3440264.7 2845597.1 7185322.1 2575796.5 1817158.1 2724602.6 2991031.6 3965295 1981668.8 1243959.2 1344134.3 741041.3 648586.8 1946621.7 2045759.4 2145425.1 2171116.1 1517154.1 2199037.4 2036217.9 1213216 1613675.6 173807.1 1505155.4 3467267.8 1716834.3 1646739.1 4587465.1 4485642.7 4018292.6 3975894.2 7056150.3 9713745.5 12451503.4 4164216.6 6935278.1 5890308.4 4081499.8 8890307.3 6495076.7 6904908.8 2531102.5 4575899.1 3293473.7 4909219.9 6580775.2 6337910 4488255 783250.3 4503822.7 4736967.5 7922255.2 7139033.1 5838427.8 5593600.4 7432326.2 6177433.7 8120835.7 6277671 8018088.3 9054642 13109758.1 7695746.1 13782836.2 11231379.3 6918204.8 4357157.5 5033267.8 3588890.3 3494938.5 3706501.1 3431089.5 3415913.8 2229532.2 2663651.2 2699440.1 3557804 3538073.8 3668505.3 3166963.6 1938142.5 3427040.8 2997252.2 2821790.5 2763019.3 2077531.9 2128997.3 2619401.2 2283587.2 2150960.5 1976465 2658098.4 2255784.5 2177552.8 2461265.3 2658786.3 2415188.1 2941574.8 1792540.4 2275128.6 1897946.6 2618922.4 2345497.6 2263348.1 2198753.6 2075518.9 3205005.3 3645988.6 3580873.1 5048856.2 1530363.8 4200091.6 4268175.2 3363892.7 3093260.7 2595496.3 2297815.5 2874321 3337941.5 4152808.2 6347140.8 4275919 2427121.6 3752019.4 3865742.2 3150594.4 1119135.2 4511837.9 2797664.7 5744371.5 4965986.3 4329261.1 3480357.3 3717523.6 2208642.3 3502422.3 2775025.7 2552452.7 756480.7 3910357.5 4853906.8 4472459.2 5198662.6 3171521.8 4933188.5 3528591.4 2535011.8 4049254.3 3249919.6 6773139.5 2231156.6 6534832.9 3986889.9 5076747.1 2814955.3 1598016.9 6721313.9 870441.4 738665.9 2146646.3 977990.5 593930.4 1786175.5 1385496.4 739136 790010.8 1472279.2 1766981.6 2389100.2 1958597.6 2992932.8 2571761.4 3492924.8 3269513 2314875.1 4157001.3 4692599.6 2188684.7 5370417.8 8251545.5 7660719.2 4617025.8 6466901 5147692.6 5378493 6614976.4 5947575.4 9601977.2 5727355.8 2747226.8 3110984.6 5368920.9 5411189.7 7943842.5 4205687.4 5073760 1926789.1 5465289.8 11729279.2 9042835.6 6703059.6 9671064.5 3392697.5 6395946.6 2340325.6 114.0733_234.1 C01458;C12231;C14262;C14334 Tyr-OEt;Anhalamine;N-Demethylanhalidine;p-Lactophenetide;4-Ethoxylactanilide;Lactylphenetidin;Propoxur;Aprocarb;2-Isopropoxyphenyl N-methylcarbamate M+H+NH4;M+H+NH4;M+H+NH4;M+H+NH4 Multiple NA;NA;NA;NA 114.0733 234.1 4;4;4;4 114.0738_37.8 10194637.6 8086726.3 11090899.4 10441563.9 13124724.7 17446960.5 11240169.3 11184950.5 14757075.3 16671765.9 9581370.6 15726625.1 15045160.8 22697147.1 13143619.6 9818035 12917257.7 11757614.3 30280295 10278209.5 9154819.3 22672763 10447235.9 11051941.4 16676016.9 8610605.5 5846392.8 22962173.6 21433430.9 14658644.4 12086908.4 11824822.6 12247580.3 13174177.1 23653975.5 12295781.5 13460035.3 11301507.9 14715115.9 14776265 18133263.4 15427879.1 17642976.7 10659278.2 17064781.4 22941421.7 9342514.2 14765252.8 9870002.8 8105986.6 10604693.2 13076968.3 10026172.4 7769282.5 11867975.2 13736637.7 11407208.8 20985785.5 12729909.2 17307617.3 21727933.5 14396420.2 21274559.1 13670477.9 22215514.7 10111585.6 15546373.9 13517587.7 11381154 16024216.2 13612469.3 13019594.7 16753845.2 14567097.9 9691042.2 11106625.1 12158477.1 23953378.3 23753934.3 7603421.7 14803792.4 10043348.2 21120761 6226437.3 17504355.6 13959779.7 12862435.1 14348834.9 18682506 12365053.3 8637214.2 13444068.2 8791506.5 10737052.3 7174359.7 16551994.7 12978881.9 8064670.9 8555931.7 6975423.6 7026520.6 8331015.8 8419342.1 12387898.2 9709863.5 11432853.7 14936253.8 14632557.7 12342742.7 19066291.3 17351065.5 14277765.4 23600086.1 14457537.5 13486866.7 20707832 18523535.2 17592832.9 23388840.2 11885324.4 16448357.4 17834228.6 13084407.1 10095914.5 9859870.5 9469323.2 21662555.9 11729961.1 8227348 17833363.8 15649603 17412146.5 21273824.4 15804372.4 11210013.8 19575218.1 12609224.4 5378818.5 9982769.4 10258678.3 17657984.9 24763830 6156518.6 15981776.3 16611335.9 9276946 13868523.8 7065694.4 8363333.7 5476717.4 19844362 5445737.5 16068765.7 13725133.8 14039976.1 15433431.2 10241279.4 13605134.1 11248935.6 12773431.5 21857440.5 20325271.5 11862563 12837306.1 19956905.1 21145888.7 12613880.1 11981200.4 9389097.3 9446840 9692961.4 23971336.4 23875715 15390141.1 6151080.7 13595712.7 11928011.1 10337911.1 19993500.9 15399253.9 15057235.1 18687140 13323919.7 14650299.6 19668539 15350918.7 19219468 17614917.9 12168393 11414282 17587075 12651071.1 10822186.9 18228125.6 25492184.5 14978522.9 11084952.4 6603928.5 6358159.3 12965675.2 9569639.8 10835037.7 10341839.4 17166385.4 15613812.8 16686754.9 21157450.6 16658190.8 18219981.7 19273404.3 11786172 13972178.1 21284071.1 16106986.8 13995329.6 17652000.2 19228767.2 29888688.1 12019106.2 16888055.7 10297307.1 16174188.9 10706369.4 7684973.1 10791070.6 18864749.8 9261427.4 12721276.3 13345422.7 16344888.6 28842068.9 15997965.3 13378136.2 12654332.4 14043882.6 14888160.8 14784735.7 13072723.9 13119883.6 11362453.9 8844513 15669704 8330690.6 7008813.5 7995055.1 6806566.2 8505935.7 114.0738_37.8 C01458;C12231;C14262;C14334 Tyr-OEt;Anhalamine;N-Demethylanhalidine;p-Lactophenetide;4-Ethoxylactanilide;Lactylphenetidin;Propoxur;Aprocarb;2-Isopropoxyphenyl N-methylcarbamate M+H+NH4;M+H+NH4;M+H+NH4;M+H+NH4 Multiple NA;NA;NA;NA 114.0738 37.8 4;4;4;4 114.0832_33.3 0 0 0 0 0 0 0 0 0 0 1675446.3 3962734.1 0 0 2065734.8 0 2633260.9 0 2911497.8 0 6354042.9 0 0 0 0 0 0 5738852.6 0 9292318.6 0 0 1127838.7 0 0 391106.3 278799.3 0 2800893.7 0 1879860.1 0 6649913.3 2234330.2 0 4719799.3 147507.1 0 0 0 0 0 0 0 3735212.4 0 0 2382824.5 2992883.1 0 1584885.6 0 0 0 0 0 0 3639162.4 0 0 7157012.4 2015896.9 1455919.3 995466.7 0 0 6520405.4 917575.8 635893.1 2014605.7 1441021.7 696003.4 0 762945.4 5039998.5 0 3057575.8 0 1350638.2 0 2073513.5 1153663.7 1143554.6 2435360.1 0 1089568.7 4980395.8 10532714.8 0 0 4011025.1 0 0 463080.6 0 516048.9 918667.7 973865.7 8836390.4 10469787.7 3512307.9 0 0 1733748.8 2404800.2 0 1911836 4854973.8 1733474.3 917122.2 472047.3 0 2951963.3 4256064.6 0 1159403.3 0 1934144.2 1268083.6 7053102.8 725746 0 5808040.8 0 738122.5 6149387.8 6640782.1 0 0 1302049.9 0 2107007.2 3253189.6 0 0 0 0 0 4255945.9 6247746 0 0 0 14489255.9 0 0 1212943.9 0 5154155.3 3510456.1 2647004.5 0 2485620.7 1773974.9 0 0 3783223.5 0 0 1466986.6 1402173.2 1888807 0 0 0 2853543.2 0 5173426.6 0 1663487.9 1309408 1237247.4 1358229 0 0 1731214.1 1592677.4 3170602.5 7396059.5 5285436.7 1426010 1340591.1 0 0 2853641.8 0 0 0 0 0 0 0 350512.1 0 1846231.5 0 0 1135269.5 2169292.3 10346650.9 0 0 0 0 0 1164777.7 4817026.8 3987654.5 0 746452.3 740987.2 0 0 0 1274850.1 0 1364501.7 688135.4 1958091.9 0 5204229.9 1878493.3 7124022.3 1495105.7 0 4258755.8 3471192.7 4021927.5 0 0 1813929.7 1738216.3 2627880.8 0 0 0 0 114.0832_33.3 - - - - - 114.0832 33.3 4 114.0913_32.9 87697106.8 105995395 98271184.9 106455137 142755251.8 132577578.8 152668458.1 162500361.1 163059494.3 185835970.3 217786239.8 173828295.3 174953361 207453607.5 244627807.8 184510290 212155874.7 262191329.6 265043899.1 269008043.8 218910354.7 249679584.7 275880620.9 287204629.2 236843406 170875997.7 179434961.7 291066524 241272842.3 267680742.1 261771666.7 226421966.4 530449947.7 269678578.2 268945091 486126330.3 424818027.2 330033663.8 316449367.1 318399933.6 330655916.7 331640926.9 416902276.8 319742702.9 317820865.6 383192789.4 326288543.2 352331948.1 188759652.7 210033586.4 345973524.6 88329125 61955491.7 75328806 201924074.2 196842965.6 214919162.7 195373255.7 315898275.9 181420026.3 214162844.4 245976022.7 206605629.3 210509999.8 210714875.2 216797478.6 197822588.1 253187584.5 541346149.4 252944050.6 241064806 263397941.2 229283461.6 338755913.6 109142040.5 112148080.2 321337398.8 319539908.7 287148233.1 271142790.1 276925754.5 281280154.3 269619827.7 312519786.2 305831190.6 289454771.5 299504545.6 287472995.3 373144865.6 303755748.5 408803472.1 380666545.5 426648502 253028374 350514973.1 360182768 378004539.8 109229204.5 112531126.6 242761190.7 221958280.2 109403309.9 109218753 242290479.8 251808437.9 266218393.1 242785067.4 377817270.9 268101132.7 289234990.4 348299825.8 287069991.1 264021466.1 309134018.5 413154328.9 320342785.7 396313575.7 398163556 441392065.6 314950027.6 314889127.1 407986278.9 296502224.4 141097805.3 420222940.3 376718676 298754836 438962459.6 439212747.8 179066082.1 262157233.7 349818786.7 256500824.3 247475523.9 283524941.5 424820920.4 209351567.3 59031281.4 265854573.6 215608669.8 235310001.1 291429102.9 199041169.7 248013831.3 246172924.2 225195615 104537811.7 107788305.9 172820807.7 113781597.4 21866807.8 44633509.9 204734137.5 313657378.9 190301932.7 203827247.9 242754417.3 228040042.4 212693212.9 241275007.6 221557219.4 199968591 197621741.9 299297424.5 430625235.8 231559355.3 323989587.5 262785168.5 280540039.8 232411313 338812424.6 237906750.3 304681996.8 72479060.9 87680727.8 395378945.6 292316172.6 273308704.2 276246357.4 352740799.3 309426770.6 281332794.9 331547407.2 289299113.7 376394263.9 299554568 424957759.6 364600979.1 300990491.6 245596337.8 404566642.1 266836360.4 249477696.3 267880937.2 418610300.9 321944140.5 222964020.8 123661182.1 316319769.3 155795437.7 85575622.5 87927306.3 188434192.1 128650548 249566802.8 217697137.7 185159739.2 259320070.1 250642858.1 273010612.8 315672657.7 307907624.7 245643986.5 249809812.6 258797860.2 288016093.2 476338379.8 271124472.1 282821747.6 249105791.8 241049014.3 273542685.8 122372707.5 135530230 328117088.8 358210469.1 288420649.1 319693031.8 378333107 301290525.3 303358864.2 368742466.3 362331887.5 478966024.7 138423342.6 307436651.5 409894277.4 407058261.4 334305452.3 221044638.8 422657489.6 232423959.7 192934431.3 103506626.5 119424334.8 193306516.9 275906738 114.0913_32.9 C06593 epsilon-Caprolactam M+H Unique NA 114.0913 32.9 2 114.099_32.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1656901.4 0 2268543.6 2802839 0 1680882.9 3288003.1 0 0 0 0 0 0 0 0 0 1531480.4 176984.7 0 789916.4 1694436.3 0 0 0 4852303.1 1202136.9 707262.6 3666164.7 0 4780615.5 988218.9 785230.8 0 0 0 0 0 0 0 0 2670548.8 3483941.3 3023785.3 2037620.7 0 0 0 0 0 2023508.7 6575459.9 2010421.4 1362833.6 0 1701038.4 4164336 0 941977.6 0 0 862787.1 927861.7 1595161.9 1930993.6 7083469.9 0 0 998841.1 3490939.3 738077.5 1136550.8 2255007.2 872679.4 1639087.6 1449515.8 994372.8 1158030.1 2128253 1735082.6 863860.5 1433434.5 0 0 0 0 0 1340646.9 0 621230.7 0 0 1433890.3 2271581.8 1382716 7622637.8 977754.3 0 3819085.8 0 0 1821527.4 1485306.4 2641306.9 3111983.6 0 1409515.2 1115036.5 0 1754438.3 1523314.9 0 1904333 1399732.1 0 1143691 1070356.3 0 4396902.7 1689202.2 1666180.5 819156.3 0 1286153.8 0 0 0 3966239.7 929133.1 1550673.6 0 0 0 0 4576530.8 0 0 0 1087985.2 0 0 0 1860089.3 2633326 5006580 2249931.6 0 4265920.3 910812.6 0 0 1189923.3 0 0 5552373.9 0 997578.8 927688.8 0 0 1324749.2 1693898 985231.1 0 1045347.2 0 749597.5 865637.3 938505.5 2612802.2 0 1385917.1 0 0 0 1184163.7 830102.6 0 0 0 3242381.7 0 0 0 0 0 0 0 0 795947.6 0 0 2714872.1 763631.1 0 1188375.2 0 0 3319910.2 0 1232204.2 0 0 1096388.7 794536.3 1397434.4 0 0 0 3337633.1 0 5178274.3 0 1641111.3 675714.5 1030780.9 3713636.4 1295929.2 0 0 862347.6 1563833.3 1473925.6 0 3180043.6 1372247.3 6003514.7 2218772.6 0 0 0 0 114.099_32.2 - - - - - 114.099 32.2 4 114.1026_225.7 1113132.1 438879.3 1571779.9 954388.4 699459.3 1069293.9 1187006.1 755814.3 1595223.2 1235787.2 1305697.3 1602870.4 1009172.3 1016793.1 794045.7 926613.3 1393297.6 908182.7 1708126.8 951896.3 1310548.4 674907.8 1308195.4 325962.2 810951.4 627493.9 814714 1167337.8 1233357.9 1215788.1 832841.9 338098.4 926713.7 1196557.2 682864.4 933171 931120.3 1577468.4 1190514.6 988709 1237857.6 1246889.6 768425.4 1087537.2 952646 951244.5 638460.6 833277.4 883972.6 932282.5 742550.9 1271846.5 1588651.7 0 592744 1189929 1357739.1 782697.4 405558.5 685044 497726.9 957821.6 456801.8 856277.7 1497488.7 1212800.4 948649.7 537749 1129624.4 1350909.2 885332.1 851363 1181109.8 947425.5 1481962.6 1541176.3 1036712.8 488919.7 1157748.1 1243055.2 1222619.2 849807.1 700531.4 794373.6 849069.7 1101420.8 744904.8 827630.6 1189973.2 1160991.2 603474.1 1382001.9 1131108.5 921061.3 861899.9 1449446.5 602879.9 1271154.8 784726.7 1199160.6 1175394.5 732985.1 1219535.6 1149177.2 854703.1 853198.3 1077181.5 571190.8 707731.6 680570.7 575081.8 426977.3 465703 792903.1 1504465 788290.9 1391998.7 740584.8 805481.3 1298095.2 798880.7 725549.4 757154.7 796774 789760.5 708349.5 608186.5 1073337.6 1260896.1 929158.4 946786.6 1149984.7 1211687.3 790547.3 1077511 492165.6 1354868.7 1209451.4 790807.7 1319841 803293.8 1239850.4 1647929.4 783427.4 1157318.4 1302252.6 1675406.2 1253857.6 1423142.7 1491354 1429122.7 1145742.5 1196809.7 764700.8 1603048.7 1273567.8 1112677.9 1088261.3 683117.8 822437.1 1299775.5 604443.7 1094361.8 1277906.8 776963.7 482356.4 1052270.5 552518.2 352468 853914.4 909796.2 722170.6 858856.5 713653 577853.7 892429.8 731094.6 739689.6 1376411.7 1042050.1 1266160 634039.2 1286537.4 1395149.6 1497107.8 1543918.6 1174866.1 744075.2 733735.8 1099284.8 805085.5 1080213.8 798527.8 1039830.8 703620.5 592184.2 1156405.9 0 1421375.1 1050697.7 982256 1588755.6 1560422.6 1387433.7 760821.5 783789.3 905533.3 624887.4 1394644.3 1052693.9 853771 895651.6 1053089.8 957587.5 1458563.6 503057.5 318151.7 1372867.8 1161639.7 762418.9 942614.8 739340.9 1338319.1 799776.9 1426240 686373.3 1014804.6 740369.7 966028.5 738629.8 1077454.1 1092777.3 518818.3 0 1161581.3 1570953.3 530992.8 929613.9 648642.5 589724.3 1336436.1 883927.1 958658.7 1127388.8 859965.6 0 1079348 114.1026_225.7 C00218;C00436;C17146 Methylamine;Methanamine;N-Carbamoylputrescine;4-Guanidino-1-butanol M+2ACN+H;M+H-H2O;M+H-H2O Multiple InChIKey=BAVYZALUXZFZLV-UHFFFAOYSA-N;InChIKey=YANFYYGANIYHGI-UHFFFAOYSA-N;NA 114.1026 225.7 4;4;4 114.1026_76.4 2454989.6 1861345.8 1889946.3 1905960.3 662786.9 505327.7 567650.6 1679933 502974 1992508.8 1415844.8 560640.8 480161.5 684780 787087.2 1753781.9 539266.1 599349.9 2172054.2 547955.1 518269.9 1667247.4 581702.6 1144051.5 1023982.6 2011415.4 1407281.7 854172.6 702221.5 724281.1 484739.1 1306104.5 930539.5 474104.3 680326.4 1947715.8 867763.1 2087738.2 944433.9 830629.7 1004644.5 488325.9 1567711.1 591217.2 428193.4 1001294.9 1955614.1 678908.3 1146973.1 1886583.6 2443879.6 1363850.2 882415.6 0 468900.5 825655.6 1577649.6 1958298.8 489933.3 509540.1 2236922.7 1809806.2 559873.4 561462 2104891.7 597926.9 498777.3 492537.7 528539 679439.9 1246582.7 708966.4 835888.8 2205141.8 904033.1 1368476.7 1612706 1306685.5 1745671.4 868206.4 2003200.6 520157.4 2994743.1 699976.1 427002.1 563216.7 451429.4 1620235.9 815178.7 646804.8 2054814.8 1656757.6 1527527.9 1509863.2 660116.7 1727695.1 1923305.8 1736008.2 679722.5 1517590.2 1326459.6 1690869.3 2110978.7 1195829.3 573657.5 713331.8 1409219.6 1651620.8 1007509.1 528909 309735.2 1338219.8 399423.7 1236523.3 1580220.7 1725984.9 812054.7 726658.6 1276409.8 695767.9 1600647.4 895061.9 592314.1 569941.1 808172.8 289809.2 2151630.2 449005.8 878145.4 375910.3 506074.5 707333 747964.8 2238178.8 539855.6 2505089.8 399387.9 2468624.4 1168658.8 914715 1890461.6 1713090.3 1563575 514396.7 1747498 911128.1 2128589 1870001.5 986047.2 688493.1 884110.9 959575.2 971127.2 1331746.6 758566 675385.9 399620.3 456487.3 339826.6 838088.9 1239532.8 941048.9 924704 708491.7 956462.9 3633958.3 469473 1014790.2 1875543.2 1430034.9 707348.2 1186947.8 950896.6 1855391.4 1150243.8 344235 1212275.7 2305767 603024 1837149 1614777.5 1784238.6 526035.7 736267.9 1201045 805914 1984516.6 1935214.3 2164707.6 1045349.3 1340948.2 677297.4 1684812 1642842.7 1692554.8 1114681.9 970238.2 0 606759 1202160.4 1983121.8 736232 257487.4 818377.2 2264411.5 1164227.8 711121.3 526613.6 2092616.8 795792.1 1720214 1734756 1820873.1 1835967.9 2482484.4 1158265.5 737220.1 774077.6 386409.9 1481078.8 1095508.7 1077433.5 1108977.5 1594891.2 1225141.9 2108710.9 2124510.7 899397.4 484572.9 1707109.5 1252410.8 1190389.3 1247557.4 0 333101.7 1029261.3 956310.1 1584446.3 1313507.3 109105.7 1216913.8 368442.3 472898 943900 1118332.5 0 2105590.7 114.1026_76.4 C00218;C00436;C17146 Methylamine;Methanamine;N-Carbamoylputrescine;4-Guanidino-1-butanol M+2ACN+H;M+H-H2O;M+H-H2O Multiple InChIKey=BAVYZALUXZFZLV-UHFFFAOYSA-N;InChIKey=YANFYYGANIYHGI-UHFFFAOYSA-N;NA 114.1026 76.4 4;4;4 114.1136_32 0 0 0 0 0 0 0 0 0 0 533711.7 1008683.8 0 0 728248.1 881606.4 1433011.1 0 670520.4 963638.1 598674.5 860375 3895882.1 772610.6 0 0 0 733400.8 659938.9 5675612.1 776369.8 615570 1168627.9 2301614 0 1122835 1045175.6 881950.3 793206.8 890708.9 860733.7 979862.8 1040925 1567801.2 753335.1 1026970.4 869628.2 830376.5 0 0 1161707.7 0 0 0 671232.6 367288.9 598133.7 314794.2 1317777.5 338581.8 496553.1 0 0 361324 1387536 0 4544457.2 476080.3 1581859.3 714008 343892 2031097.5 645859.2 901081.1 0 0 1403321.3 770191.8 990196.8 1237175.2 516660.8 599657 0 773758.5 1425458.1 677034.1 742624.3 595966.6 1100282.4 688141.5 3303512.7 1933017.2 1350595.8 1877413 3514840.5 1161651.8 1285367.2 0 0 682081.2 650635.7 0 1435473.7 1278124.4 847334.1 887452.1 940472.9 1473391.8 2383707.1 1252188.9 2890977.5 878051.9 1771481.1 1036892.8 1435479.7 1090198.4 1375262.8 1339976 1726138.6 980662.5 1005849 1199571.1 1454547.4 0 1332955 1205623.9 0 1356705.7 1300354.1 881483.5 841418.2 1031289 911938.9 865424.5 881798.3 1097706.9 749270.9 0 906917.4 0 707712.3 1056375.1 714558.7 810593.1 857228.9 787910.4 0 0 7281533 0 0 0 0 1600354.8 0 418918.3 500651.6 450107.3 417902.7 696353.4 487706.3 4338043.3 1723086.5 901436 0 0 2405752.7 594774.9 1794156 3107278.5 909790.6 408700.1 1481378.7 0 0 1316649.1 803151.4 661742.7 1605228.1 1169043.6 1574235.2 401575.3 752363.9 637431.2 1766840.2 679587.3 1293465.2 2147906.8 727175.2 563124.9 1179391.2 659864.3 345530.6 1046254.8 1329937 2283558.8 0 0 1039796.3 0 0 0 48207.5 0 462212.6 693986.6 0 595015.9 434747.9 1384635.8 949830.9 1007984.5 0 412159.1 646617.4 916302.4 2085023.2 873539.7 1587478 832880.7 3971833.6 641740.3 0 0 840926.8 2018631.1 812739.3 681825.7 1320396.5 858868.5 2654805.5 688998.6 866523.3 0 0 1012749.3 1202392.6 1190550.4 1479941.2 1323627 1212884 3820190.3 773630.2 0 0 0 1352786.2 114.1136_32 - - - - - 114.1136 32 4 114.1277_36 863763.5 1038313.9 623788.1 4726590.9 2825427.7 10494989.8 11232463 2738526.1 13404419.4 31699698.7 5981896.4 12343885.9 5237466 4191116.2 4296321 3509277.7 1437777.4 4080543.4 14619141 8657689.3 7900330.3 7112047.9 10088541.7 6930591.4 13141713.8 3663265.1 3018707.1 11941136.8 7519359.4 6244404.5 2083212.6 3452537.8 13280349.6 8613779.7 4696939.4 13304506.3 6383363.8 13051177.1 8097701 5174275.5 10638625.8 11449856.8 5051159.9 7621604.4 28815703.2 9509855.5 1873035.8 6590173.9 1665040.2 3061602.9 4852037.2 1662872.8 2898958.7 6353210.5 15827939.5 5048565.5 4792238.8 6991457.9 16973211.5 7373270.4 4868652.7 2929959.1 4864635.2 15903581.1 4808422.1 7983099.6 8737799.7 6829662 18084436.9 7028300.6 2178982.7 2340886.6 16015243.4 4540487.4 3170084.3 2809114.4 4303550.3 20769456.7 5207898.5 4321703.2 8568459.2 3989276.1 5843604.4 4757473.4 27975218 9624600.8 26295674.7 6557222.5 7315456.3 5359034.3 4725823.5 9463547.1 4766939.4 3539838.6 5054247.3 5341435.9 7088408.7 1796891.9 2970480.7 4136378.8 2056763.5 1171772 2230858.6 13412445.2 5463367.8 4809303.8 6306596.6 4270716.7 4958224.6 6897697.5 6354052.2 7448726.3 6871164.7 8014729.6 7530414.8 15986111.7 15804338.7 9529836.4 4959094.1 26878456.8 7799183.2 10880235.6 6342728.4 3515472.1 3762145.8 4481096.7 5223211.2 4762836.1 10344721.8 6084571 7997804.4 18131030.4 6353362.3 9365523.5 7556268.4 16454512.9 4861992.1 0 27298118.3 4927466 11612882.6 15531600.8 6885961.6 5822960.7 10495486.7 881017.9 1842579.3 2005788.2 2668215.8 3854407.9 6622805.4 4041333.3 4623766.3 4817067.3 6817537.5 5434453 5254929.5 10140477.1 9547337.8 5244009.3 4289736.5 9283743.9 1927813.4 5231469.1 5283931 8614786.8 9065760 7213560.9 17920579.5 3822619.2 4312376.3 9677574.7 6485309.1 4646730.2 4606217.2 35583303 3662658.3 5720676.9 7740454.3 5820321.8 17295265.3 8953403.1 8365656.1 34193774.2 6642750.6 7082627.1 9177338.1 10296584.5 7234486.2 5298933.8 9051679 5731441.6 4322467.7 7064040.8 8898805.7 5174455 3743949.3 3405562.7 8955360.4 2025648.7 3263183.8 2754521.9 11407678.5 16117589.8 13164006 14231167.1 7125262.8 6969600.4 12308097.2 3602015.7 10965685.3 9738660.8 25030334.5 7573981 0 7524412.7 11750729.1 3130644.6 6305686 14191110.5 11673226.6 8305174.4 3475430.9 4593638.9 19140567.7 4437676.6 7925725.1 1246187.5 5658653.5 12818408.6 2885635.3 11680225.4 4767941.7 4561356.6 0 7788303.2 21346065.7 3698864.1 3062603 7240728.3 1973500.2 3285607.3 10972231.9 3578176.5 449098.4 3098878.8 4992698.3 114.1277_36 - - - - - 114.1277 36 4 114.2179_24.1 0 4044924.9 12704725.1 11742618.8 8187859.9 8963784 5345503.6 6588003.5 4699077.1 10273128.5 6640653.1 4679519.3 8015496.7 11253882.8 7116687 7461349.2 7929646.2 8752186.3 9941451.6 5936470.7 4376896.1 8605240.7 6946553.8 9116452.8 8161053.7 9541514.4 10256500.4 5294642 3507605.9 7143674.7 8745583 8249517.3 5331423.3 5926709.7 12346004.8 9130856.4 6343597.2 4978624.4 8194417.9 5577022.1 9876673.3 6684048.4 2022776.9 7246621.4 6625224.6 9501523.9 6955664.7 4927648.4 4305483 9715605.8 10148943.6 7896587.6 6759722.2 4774980.5 7910584.9 5146078.6 7254199.7 10024553.8 7875221.4 8338288.9 5068875 11609474.3 6811625.6 5470849.7 7793996.4 8403461.8 5937954.7 7947904.4 4915861.1 4339387.6 9608958.5 8567121 5490291.1 8869521.8 10087081.8 11045297.2 9451739.3 7719031.2 6266081.9 8500430 9575904.5 5068520.9 8876691.5 2043776.7 10129855.7 5847159.1 9512907.1 9045072.6 9443476.7 5506171.7 9186950.9 4883455.7 3630774.9 9239596.7 7462899.7 640210.2 5727165.6 10524341.5 10648382.9 9961165.4 9327610 12526054.5 4518627.7 4339258.8 8296093.8 8519230.7 6858317.9 7096862.7 6607373.6 9551383.4 7743178.7 6672985.4 6798117.6 7867910.6 7584440 7720862.8 7379723.9 4258883.6 7846976.5 8180414.8 5338780.6 5727545.8 4720004.2 14773582.2 7728049.8 4413926.7 10696322.5 5732438.4 10822339.5 6137061.4 2876773.5 4684245.8 4840657 10274584.4 5594888 9104588.1 7239855.6 6110927.8 10169605.4 8825465.1 4422038.7 7366427.3 8053460.9 5206720.4 8003355 8098532 4284266.5 4468268.3 9930249.8 9749257.5 8779508.6 8112617.9 7680513.7 9150746 3832543.6 6880122 3238103 6170293.2 3503525.9 10272066.1 8394791.5 9666363.9 7718742.5 2145053 9841608.9 7780139.1 6448884.9 5857484.6 7759685.9 7134337 7378977.4 5655877.4 7818129.2 13528911.4 9177789.4 5715697.4 9644587.1 3070801.1 9806468.8 10530637.2 5656401.6 9258082.7 5439123.5 5895616.2 10368185.6 5514591.1 13020698.4 4480342.5 5496094.2 5991976.4 7539284.5 7829900 9398167.2 6642009.7 8295419 9388078.4 8576453.1 4999707.2 10185138.8 9498006.5 8865256.1 6228879.4 7641643.7 8823547.7 7489175.6 9243548.4 7958465.8 9011351 8919423.5 7929546.8 5735677.4 4024573.7 11564762.7 4026983.5 3743303.6 7902667.4 7413913.7 2330110.3 8948994.8 8723200.3 9459319.7 7507630.7 13763833.1 5317301.5 5160812.6 11388507.6 9418078.8 8822411.5 6685756.3 6574988.4 6645808.1 7583378.5 5902454.1 6247041.6 6316486 3781196.3 8018494.3 8490917.6 4296510.6 7521138.3 6077246.3 10519091 3626421 11513589.9 5533673.5 10163499.5 9394431.3 114.2179_24.1 - - - - - 114.2179 24.1 4 114.4974_115.9 1302836.1 3647749.4 3913823.8 3821412.4 2887343.8 3029639 3114171.8 3947230.8 3129756.3 3055488.6 2971048.9 3733476.5 3037425.5 3540989 4016947.8 2285682.6 2899250.5 3238825.1 2509855.8 2825596.4 5858081.5 2809967.2 4061736.2 2884573.9 2939579.7 4303742.9 3770029.5 2968119.1 2756388.4 3052632 3085502.2 2524273.2 2981825.2 2968499.1 2836797.1 3958298.4 2470179.3 3314137.8 3622439 2299591.4 4182522.4 2403127.2 2553945.9 2621738.6 2636400.1 2881472.3 2453144.6 2594001.7 3277677.2 3104570.4 4890463 5501849.5 4592974.8 4442508.6 2699479.1 2412618 2534928 2447011 2288610.2 2536847.8 2599440.9 2614086.2 2832875.1 2894330.9 2445382.6 2552798.5 2507625.6 2524499.7 2941729.8 3098654.4 2836184.1 4747855.4 2619512.2 2905985.7 3776327 3687811.6 2917460.3 3167827.7 2503975.7 2715111.1 2821234 3895965.8 2696943.4 2936894.7 2705355.3 4017276.9 2761987.9 2787142.1 3540835.4 2899159.6 2809185 2928817.4 2793946.3 4267247.4 3365843.6 3738884.2 4324508.3 3681635.4 3426952.3 4784312.2 4070100.9 3319943.9 3458587.6 2598148.6 2511115.7 2852483.4 2476938.3 5435574.5 2571517.3 2603401 2604559.5 3104652.6 2780269.6 3018660.1 4718834.5 2876421.8 2763777.9 3176399 3432383.4 2717531.5 3484974.2 3105580.3 2762090.2 3447987.2 3132562.8 2962807.3 3054613.5 3380796.9 4405303.8 3248597.1 4218378.8 2747035 2897019.9 2743376.2 4836652.5 2861502.4 4565547.6 3324245 2775426.7 4612052.9 2834621.5 3025772.5 2830745.5 3954754.2 3261644.6 2672777.8 3377228 3310611.8 5559246.1 4469446.8 4823105.1 3769896.1 3347082.5 3090177.5 2610082 1716768.1 2600945.8 2772127.1 2647307.1 3660826.7 3049949.2 4445991.3 2419527 3041622.3 2544892.3 2781640.3 3330986.4 2739257.1 2805597.4 2638068.4 3650137.6 2555341.1 2752946.3 3697660.3 3159266 2895487.7 2728308.3 2792793.6 3030570.7 2758582.5 3031559.7 2856911.6 2898914.4 4692687.3 2818506.1 3525432.5 5366521.8 3751467.2 2943546.3 3324474 5331245.6 3272107.5 2855096.6 3073922.2 2266590.4 3184227.7 3047318.7 3556631.3 3790140.9 4299961.7 4053538.7 3696407.1 2914360.4 2966561.9 3086769 2483690.4 2275862.8 2519992.3 2576976.5 2504991.8 3240562 3388001.6 1964165.5 2733090.2 6020377.4 3694533.1 2908184.6 2792840 2414177.5 3055919.2 3060834.7 2860176.5 3609511.2 4065057.3 2763474.9 2847680.8 2190846 3105739.6 2877780.4 2579261.3 2651362.3 3015178.7 3367730.7 4044277 3663820.5 3249787.6 3292246.3 4116308.2 2707824.5 2345584.4 3120094.5 4381808.1 2954061.8 2956523.7 3467861.7 3775011.9 3770087.8 114.4974_115.9 - - - - - 114.4974 115.9 4 114.4974_288.8 2169102.1 2280473.3 2947647.8 2334013.7 1587253.5 1452278.9 2168025.7 2238355.4 1962422.4 2328686.2 2130509.3 2511462.4 2074453 1516112 2260841 1458717.4 2201566.5 1536525.1 2120088.3 2090594.4 2010445.1 2051955.5 2240354.9 2711718.3 2206044.5 2592481.8 1223345.1 2210179.6 1555043.8 1309461.8 2450431.8 1704864.8 2287710.3 2292067.6 2567358.5 2310011.2 2158196.4 2510246.9 1902420 1593592.3 1881836.7 1905259 2469848.7 1738296.1 1719690.2 2409702.6 2589256 2306991.8 3138549.5 2010023 1701485.6 1765982.7 2441305 2233185.8 1856338.6 2160788 2710196.1 1707064.7 1837826.6 2221322 1559635.3 1838837.3 2332842.1 1465093.5 1869486.2 2069624.7 1790701.7 2136647.5 1288017.6 2122744.5 2835492 2459887.4 2466625.6 1827975.7 1385313.8 2048974.5 2228359.6 2085214.3 2365920.4 1967224 2378425.3 2299085 2044942.4 2153870.6 2658375.4 1457531.2 3147761.3 2346067.7 1737035.1 1236794.8 2522315.5 2231988.2 1478550.1 2366821.9 2449756.4 2406435.1 2026509.2 2750227.2 2543357.9 2274467.8 2635408.6 1850061.9 2168906.4 2004299.8 1648802.9 1956490 2208574.2 2513130.4 1513930.1 2398396 1877202.3 2083642.1 2286844.4 3116173.6 2424905.2 2197582.1 2339394.4 1729802 1813858.8 2688676.2 2427819.2 2292976.6 2986206 2731325.6 1688340.3 2166104.8 1800724.3 1579729.9 1867483.3 1776134.7 2319599.5 1455444.9 2579246.9 2674092.5 2308725.5 2467722.6 1787514.5 2523569.8 2559881.2 2134279 1835988.7 1433912.8 2533561.8 1894618.6 1804723 1684421.1 1579074.7 1889673 2295580.2 2808763.6 1707819.3 2521227.6 2700202.4 2316952 2276774.2 1837823.5 2094321.5 1687225.3 2304112.8 2492121.5 2637278.2 1931890 2494855.4 1649916.3 2252010.8 2020322.9 1931558.7 2121103.8 1883124.4 1746519.9 2050515.7 2386269.9 2345272.5 2412817.4 2290553.8 3378116.8 2364607.7 1806038 1452675.7 1771085.4 1975703.6 1835790.1 2279707.3 2339015.6 1396695.9 1825004.3 2512163.1 1980635.6 2566792 2021319.8 1959263 2343371.6 2043229.7 2090277.5 1397991.5 2845474.8 1571638.9 1698067.2 2247027.1 2792208 2042702.2 1684243.1 2157427.6 1974961.2 2578538.7 2558441.9 2679834.8 1724276 1637672.7 1541411.1 1313338 1613527.9 1866493.4 2325588.4 2344478.8 2362856.7 1862691.1 2372697.2 2429033.6 2513745.8 1709713.8 2262196.2 1550438.9 1997299.7 1993687.9 1766357.5 1556430.8 2308632.6 2174302.1 2433011.9 2388589.8 2917630.2 2393072.5 2249161.5 1036292.3 1657438.2 2007920.9 1447633.2 2538077.2 2389102.9 2155064.5 2239555.4 2306463.2 2302777.1 2277241.3 2406676.8 2624618.8 114.4974_288.8 - - - - - 114.4974 288.8 4 114.5188_110.4 690692.9 1401927.3 984953.5 853217.7 896610 415590.3 1031443.5 1594671.2 1775536.4 787310.8 1501201.7 852174.5 831217.8 1072865.3 802980.9 465038.7 906984.7 547937.6 1685180.6 537856.8 718489.8 850824.7 1291232.6 572742.8 687538.8 883212 2135746.5 1353276.4 895080.1 1168407.8 1368545.6 268734.2 1208576.5 680650.3 1181544.5 1217632.6 813732.4 518040.4 1102585.3 416108.2 394353.6 774728.9 403587.9 411566 465713.7 313324.6 454629 1312118 821311.4 977331.7 520565.8 0 0 0 39655.8 882185.7 1054116.2 1001733.9 1280055 1579573.7 132752.2 638937.7 1117222 1026977.4 1188832.7 686207.2 984165.2 339266.1 1350027.1 904084.8 1160342.3 884714.6 674996 467951 1187095.8 0 80196.6 1556219.6 1512456.3 1025149.3 988185.4 204928.1 961625.9 843409.1 700582 1156337.3 424929 1021479.4 554871.1 1117044.5 1003554.9 724251.2 487086.2 992545.7 1426440.9 616974 862741.7 806104.3 179610 0 0 0 663413.5 729333.7 1203548.1 763145.1 841928.5 234422.4 659106.3 933532.5 258862.1 739957.4 767261.1 403781.4 393819.9 474711.4 404998.3 1136173 625779.6 858691.4 546744.5 1328853.9 947343.4 599024.4 1161739.6 359215.3 1375206.7 1377520.7 916530 674850.5 748357.8 1163034.6 784848.3 1009887.4 1244574.1 1966055 1513912.3 1535392.2 1184354.8 994925.3 984384.2 1258483.1 869063.3 1542588.3 1209098.2 842848.3 0 0 0 0 114993.6 404684 975611.7 551004 836194.8 359660 773750.1 540673.4 1387494.8 858124.2 765509.7 1217713.4 780401.2 792584.4 1407356.1 1260308.5 1756755.9 1510884.4 822616.6 1019819.1 917034.7 1608572.8 1695227.5 0 528780.4 125052.2 414247.4 457129.7 1431896.7 638851.6 756410.6 1171365.5 770133.6 888897.2 862816.2 987239.6 887358.3 1260994.7 1253233.4 935009.2 1065898.5 1003613 1499378.8 1615739.3 1366126.2 1499489.2 531441.3 577471.8 325212.8 0 2777623.7 0 549817.5 778212.8 585416.7 736131.8 769232.7 544122.8 646608.2 662621.1 826966.8 819156.3 892724.2 865295 508627.2 557585 694629 574200.8 795803.1 1032827.2 886972.2 694331.6 560110.9 1211010.2 1024170.2 268931.9 1034047.4 546179.6 790252.4 819112.7 794440.9 727547.4 1201434.7 801737.3 1583240.1 960702.1 1198267 1019381.2 1449850.6 1842313.6 1324529.7 1181215.1 1115302.3 405242.7 879257.1 1449673.8 906980.9 114.5188_110.4 C06679 4-Sulfobenzaldehyde;4-Formylbenzenesulfonate M+ACN+2H Multiple NA 114.5188 110.4 4 114.5188_286.8 1796477.6 1333688.3 1088586.1 604359.6 936334.8 1609436.9 2339289.4 2599038.3 2396291.2 3160896.3 2073291.4 2044507 2737656.4 1639258.3 2918387.2 1741442.8 1929894.3 1968384.7 2488989 1981543 2469655.9 2068569.2 1359439.6 2575402.4 2387585.7 980751.3 545972.9 1471925.2 1485092 1798625.2 1282549.9 1254723.7 2158485.9 1927320.7 2421874.4 1932762.2 1430959.1 2366304.6 2463958.7 2642164.1 2148379.6 1968486.8 2252762.2 2545071.7 2565347.1 1607031 2238983.3 2711711.1 734513.7 573354.4 674058.4 0 0 0 997578.5 1515388.7 1298564.8 2594430.3 2491610.9 1029608.1 2178368.7 2774001.4 3043345.1 2112943.9 2130147.9 2138597.1 2624421.7 2193482.3 1479171.8 2176674.3 2577134.9 2497327.3 2563316.5 1971752.4 1354404.7 0 763710.2 1391408.5 1449488.5 1690919.9 1830966.2 2680682.7 1800893.3 1689155.5 1877051.1 1919244.3 1540924.1 2925775.3 2127895.6 1038275.7 1634794.2 2389378.4 2532932.7 1355340.6 1531180.8 2558880.2 1564188.2 659246.8 302365.8 0 0 1508786.6 295022.5 1396397.5 812195 1965444.1 2167544.3 1736642.5 2533078.2 2733695.4 2166875.4 2365394.6 2284582.5 3115434.1 2437881 2730101.8 1386989.2 2551757.6 1844106.9 1816709.2 1297393.1 2408488.5 2458861.2 325403.1 1282664.9 2468368.5 1283150.4 1458904.7 1826368.3 1960394.7 2227148.6 1791025.5 2612934.4 2359194.3 1567612.1 1328422.7 1590190.4 2064697.2 2448790.8 2299693.6 2006878.7 1926874.9 2871139.1 2562142.5 1519999.6 1902108.9 758939.7 721965.1 0 0 1004852.1 448407.9 1636032.1 2685753 1971386 2793042.6 1314117.1 2312915.2 1844739.5 2383471.3 2244961.5 1374928.4 2025417.1 2147527.5 1964244.2 1400021.3 2339215.6 2038677.6 1485369 1577097.7 1832870.8 1006627.4 1624556.5 1105834.7 302070.7 1627667.8 2178825.1 2674141.3 2494843.4 2496193.3 2593969.7 2084780.4 2728381.7 2396503.6 1540156.1 1620353.1 2647677.5 1718951.4 2205006.5 1812442.2 3027539 3296742 2608567.4 1618017.1 1422495.9 1146331 1252532.8 794374.6 960118.8 0 756097.1 684471.8 878515.4 2562586 2180363.9 2084246 2792212.5 2788887.1 2525799.6 2277854 2688424.8 2274418.5 2282434.6 2381982.9 2475634.6 2029662.7 1490169.8 1203510.3 2384080.2 2489971.1 2340700.8 2600533.2 733934.2 582966.2 1450211.2 1831184.3 2731089.3 2412807 2576781.3 1989852.9 2616651.9 2445904.8 1600244.5 2043508.2 1773265 2358000.5 1659535.7 2179413.2 1874208.7 1235831.7 2234602.6 2037430.6 2115505.6 307670.2 1393914.9 1014498.5 1035416.5 114.5188_286.8 C06679 4-Sulfobenzaldehyde;4-Formylbenzenesulfonate M+ACN+2H Multiple NA 114.5188 286.8 4 114.5539_270.9 870592.3 612537.2 664174.1 401465.1 312710 528333.6 333492.8 567489.4 448353.5 762890.7 608295.1 272283.9 593398.7 304436.7 405358.7 474767.3 321005.8 589442.9 765766.1 951965.1 217427 966632.1 429223.1 262083.7 395159.5 553145.8 369181.5 960806 880517.7 273497.6 471799.9 850320.2 1507484 606682.6 670864.5 420373.5 674190.6 272558.4 930732.2 361478.3 496568.8 1007671.2 839518.7 508151.1 480013.2 325894.3 772725.2 374865.7 286854.7 593974.3 474435 686542.2 658082.8 388274.3 501644.4 399752.1 443094.4 356448 476742.3 263488.1 388587.4 1005182.9 790370 359254.7 819871 508361.3 216260.5 1188620.2 798163.6 644452.8 416109.7 571611.3 660882.9 283139.7 1354626.6 604862 539648.4 562149.5 341026.5 324822.3 905889.3 962216.2 259399.7 770592.5 696189.5 391723.1 148180.5 831420 593148.7 485811.2 550512 173043.5 294140.5 592414.6 491523.8 469803.1 402663.9 722246.6 664110 882568 296264.8 1524253.1 747330.6 719784.9 814672.9 314884.8 352017.6 480968.5 556749.4 563245.1 487439.8 840039.7 366227.7 913112.9 506267 906794 710413 713591 250634 697329 852239.9 400202.8 371900.3 318964.1 925139.1 291365.2 345750.2 512321.6 341586.4 297827.6 273678.5 850157.8 964832 725201.4 230798.3 588971 447640.4 399473.4 408245.4 690022.3 492420.4 338453.1 540891.1 650233.9 238242 563647.7 466459.4 378960.2 757536.2 482139.9 1251373.6 510323.1 294714.2 611957 617619.2 461354 721151.7 543911 381077.3 403270 848881.6 313741.1 722185.4 534372.4 385782 410505.7 914062.6 217228.5 289030.3 377337.2 827941.6 446659 550265.4 594319.8 394471.5 584481.3 574695.7 438904.3 487213.2 384588 582946.4 342842.1 302254.3 826121.2 863141.7 256839.3 729760.4 396917.3 1292962.5 367751.7 1311580.8 455879.3 670958.4 564281.4 350286 278009.3 876776.4 385920.3 701866.2 708997.3 752061.7 855638.9 625647 466259.5 827779.4 250265.4 708262.3 616789.6 488230.6 823965.9 377886.1 599762.4 901035.7 261572.6 265632.5 952821.4 360957.1 174194 233496.5 352089.6 209541.5 619788.9 308206.4 638772.6 669687.8 657591.2 270349.7 767724.5 420896.1 304645.5 672161 264005.5 433704.3 915101.1 1025306.4 483223 532606.4 689374.6 304264.2 741060.3 518113.2 530128.1 824015.6 1184844.3 335594.9 261011.6 993348.5 114.5539_270.9 C02526;C03209;C03621;C04081;C04167;C08448;C10310;C10679;C13014;C14297;C19750 Biphenyl-23-diol;23-Dihydroxybiphenyl;3-Phenylcatechol;22-Dihydroxybiphenyl;N-Acetoxy-4-aminobiphenyl;N-Hydroxy-4-acetylaminobiphenyl;(-)-trans-Acenaphthene-12-diol;Eutypine;4-Hydroxy-3-(3-methyl-3-butene-1-ynyl)benzaldehyde;Chimaphylin;Chimaphilin;Flindersine;1-Naphthylacetic acid;NAA;44-Dihydroxybiphenyl;44-Biphenyldiol;35-Dihydroxybiphenyl;35-Biphenyldiol;5-Phenylresorcinol M+ACN+2H;M+ACN+2H;M+2H;M+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H Multiple NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=PRPINYUDVPFIRX-UHFFFAOYSA-N;NA;NA 114.5539 270.9 4;4;4;4;4;4;4;4;4;4;4 114.5584_263.3 7768034.3 19262441.8 13474062.3 11899469.6 5871930.2 2994374.1 3853012.3 5449019.7 5286935 4558281.8 3106815.2 5704342.8 3492441.9 5495886.4 6055360.1 3195843.1 5092006.1 5064180.6 4789584.7 5815804.2 6163999.1 3462736.6 5772434.1 5044242.7 4198805.6 7539751.2 13546917.6 4080643.4 6060501.5 5074902.9 4927958.7 4426147.3 7138747.7 6505314.7 6677468 6514307 5422975.3 3965442 6644597.7 3344564.8 6624688.3 5611680.7 5174743.8 6542890.6 8020414.5 7626159.2 5809045.1 7001096.2 15812686.8 13215337.6 8846985.3 7401433.6 5255097.9 0 10292472.9 8584263.4 13236205.2 14362548.3 3933510.3 7333943 11473134.7 9418466.7 10952211.2 9921565.3 8075188.2 3134756.7 6011607.2 5052936.7 9122015.3 9464425.3 1976125.8 7299683.8 5532300 6882555.3 0 0 10797006 9136860.5 5436613.3 5842710 5248950.4 7910180.5 7884014.6 3563778.9 5591616.6 4281531.7 2640843.9 2858767.4 3475561.9 3416427.2 3008431.7 4386153.9 1295335.2 2984724.8 3896092.1 3052301.4 4467553.1 0 0 1722595 4065832 2913430.8 3891417.1 3248524.5 2998571 4551140 6287076.5 6511613.3 4981270.8 8118870.4 6460939 3994538 6087812.1 3537156.2 2800856.8 3272056.9 8229393.2 4615089.2 7149054.2 3573169 749884.1 8229917 4024028.7 2852329.6 6054929.5 6428414.6 6834198.6 8470379.2 9842701.2 5253785.7 5473157.5 4447562.1 6319681.5 3589489.2 3455066.3 2679774.6 7272008.3 8262387.7 4485199.4 10188550.4 11398963.7 8959825.6 2208221.4 10464174.4 14367231.6 7683090.8 8047920.3 7207281 4465009.8 9757791.2 4639406.2 4478572.1 3385704.1 6666260.6 7196108.1 6322502.1 5083123.5 4937948.5 1901287.9 4088987.1 8396068.9 5890832 1734668.3 5945714 2454440.2 9143759.3 4269682.7 5887731.3 6987998.7 4163786.6 6852338.5 9196231.8 4934278.4 6524199.1 658880.2 8639251.2 7740118.4 7601389.2 8690073.5 8986992.4 7984022.3 5149813.5 2663007.2 3289614.9 5667201.5 3253106.3 8845192.7 5264537.9 8960092.2 9017301.6 8487874.1 7223914.2 8425728.6 3154777.9 7817951.3 6134404.7 849558.4 2984381.9 1124173.3 7025695.5 0 2404246.4 7793435.1 3461009.9 5653696.8 6623015.1 6824184.2 4814761.1 6625443 6886342.6 9365221.3 9694177.9 0 6699356.8 5164154.3 7824710.8 5675723.5 11437376.2 6921974.3 5244078.3 8993693.4 7451922.5 2020460.6 5698629.9 6472937.3 11235171.7 3607465.5 5830178 5005606 6552484.7 2560171.3 5389802.8 3393373.5 4796284.4 5428147.4 5233553.7 5902253.8 8330856.9 0 6253515.2 3937525.6 2729450.7 8569571.5 6018721.6 4635695.8 7083981 5289526.9 114.5584_263.3 - - - - - 114.5584 263.3 4 114.8931_52.5 101028270.7 387066280.9 284899435.7 210436248.5 73762386.9 80500145.5 95239288.9 83583435.8 97433439.8 85232537.7 105830221.2 73239678.2 65410127 88877041 84265903.9 73980056.7 80347417.6 94647507 87405102 81302123.9 97122716.1 90796769 84724677.2 99154279.5 93970439.9 255664353.4 212604068.7 117209090.1 109361330.5 111345581.4 79800499.8 101972096.3 97433352.9 84360382.6 131438745.1 81714072.7 94362121 98673266 94984278.9 89872592.5 78134893.1 84500243.6 99621524.1 99486132.4 89522482 120606976.7 89032752 88031916.9 202290350.5 210782415.8 422348259.4 420827912.4 167763995.7 215334045.2 84641781.1 95291352.3 74075374.5 81620127.1 90802084.3 99453257.7 125185504.5 149755132.7 121686531.3 80265547.4 117694312.5 135516942.3 98816650.5 96762155 111601935.7 135606590.1 116369959.8 113652167.3 76339029.8 90826740.2 197340564.4 188964801.6 68520218.5 117591094.5 93844256.1 102231188.8 89891715.1 115215052.2 158696148.1 74488214.3 86241436.3 76172946.2 65090136.8 71847335.9 100542317.4 78063147.7 105853343.4 54906076.4 116846496.9 78320292.3 72777800.9 69159016.4 92871825.4 259775512.6 242234635.1 391438862.6 441088791.8 265617524.7 205607816.5 105942927.3 90496427.6 73966263 106086705.2 93553897.5 100751758.1 131319085.6 124391461.9 102425721.1 111716033.6 107774808.3 133383983.9 75866747.2 104240765.1 92540059.7 86376364 79113324.1 83527306.8 128840610.1 78002947.3 226392623.5 114686147.4 73945382.5 125663017.6 95468073.4 78583417.8 102891112.3 90225251.6 82618060.9 135336435.1 103422160.2 81651668 78251309 83865575.5 0 82208463 82928623.3 97649430.5 69954224.6 91245281.4 68692386.7 129885644.1 170841983.3 207243501.6 235810634.6 310883558.9 309807826.3 256068336.9 182608700.5 101354380.7 68925614.2 152487752.5 75931085 76434642 74650049.8 111374873.2 92048614 98063715 97973091.4 89040405.8 84558173.9 122695741.5 145549532.9 85821717.6 90210328.5 106005378.5 78158690.1 84935624.8 88879055.9 104552137.2 209823096.9 219250603.5 107218516 90985020.8 100446889.7 99923132.2 136704626 115025397.5 81315021.2 60971811.8 82319125.4 104221848.5 74299256.1 104940441.7 117204732 104848540.6 89023949.6 66520466.2 86429457.8 91049340.6 76150770.3 101789483.8 89046767.1 267775206.4 296789885.1 440267376 370625762.9 214728694.6 230026908 89629474.5 103109796.3 114147143.9 104274802 124440744.3 109545548.2 101710040.8 90222284.5 107706519.5 103691268.1 129701501.6 111645832.6 109274891.8 96762994.3 112525732.3 92496736.8 83249603 101213968.2 90148726.9 124008003.7 203411688.3 314954609.4 94113433.3 93842791.4 110705777 99835662.1 73650878.1 98463302.6 81903735.7 102932833.8 68565567.6 66086029.3 34470357.9 77290143.3 76575645.3 102802855.8 79886185.4 80268425.5 97236156 94423365.1 64887926.7 334071893.8 214861300 332262940.1 73530661.9 114.8931_52.5 - - - - - 114.8931 52.5 4 114.9642_19.6 955104.9 643768 0 890769.3 679820 691482.8 718110 2516681 496921.5 493400.4 538103.4 1103163.8 699263.3 386445.8 942082.8 497235.5 388032.7 388301 554223.1 634899.1 613302.2 428893.1 349370.8 343843.2 460643.4 678089.4 286966.7 742804.5 0 242988.3 518372.7 0 380783.3 408854.5 831459.9 0 347552.3 350490.5 544530 537265.7 588794.4 516321.3 133350.3 490699.2 397544.6 509193.1 672556.4 308491.3 991881.6 640590.1 1253925.1 0 166380 638844.4 20141813.2 280883.6 94157.3 36637.1 0 126467.6 12937.1 184370 143288.6 224634.7 87725.1 306513.4 0 75871.2 143213.3 60911.2 116021.8 100137.4 43977.5 554384.9 103471.4 522914.7 36499.3 0 213533 156860.7 48801 157475 118041.4 201562.1 0 48752.2 223412.5 10605.4 0 168060.8 22661 0 59906.8 171154 172086.2 0 0 71157.5 0 0 0 177093.4 203340 226620.7 155837.3 184031.8 117664.6 134055.7 139470.7 141969.3 133177.8 139320.8 6164739 141153.1 159207.6 173438.5 0 156303.7 108288.7 123613.2 133655.5 144024.1 155666.8 118367.1 147722.4 126255.9 141222.7 166064.2 130672.3 142100.6 153611 144917.2 136390.7 133644.3 0 142523.3 98394.6 202456.8 118446.5 102281.8 111524.2 134050.8 139302.4 95372.5 0 120262.1 31629538.9 159679.3 130648.4 0 83863.1 0 50495.3 21719.4 28293.9 0 0 0 112678.4 0 0 0 0 0 99129.8 26600610.5 0 0 0 0 0 0 0 22053.2 0 0 16142 0 0 0 0 0 0 0 14064.9 0 24804.8 0 0 0 0 0 0 0 0 38466.1 0 156636.7 0 407520.6 0 386109.9 630909.2 448737.8 671341.9 540306.7 497443.1 467113.3 427881.6 0 668010.5 469201.9 549620.6 668859 397299.7 0 564696.3 1249343.7 665874.5 849416.4 266602.1 389982.4 573150 557521.6 555210.6 471499 0 395478.6 538597.6 744514.8 674524.2 621719.3 645988.1 696191.3 378103 475196.9 0 820519 701818 0 345501.6 572857.9 624231 564700 522697 549022.4 822982.4 114.9642_19.6 - - - - - 114.9642 19.6 4 115.0155_290.1 17541255.8 3355114.6 1309773.5 2084004 11476316.3 18666315.8 10194847.1 19697429.9 19305237.3 20343716.5 19380775.6 21727985.8 20332577.1 15419502.7 21130587.6 20856066.1 20861908.6 20310787.5 21257455.8 21061021.4 7097752 20213605.6 14970916.5 19589196.5 20341553.7 8776686.9 6785123.9 7088534.2 17544501.3 17863519.2 20975273.3 21492024.5 22101346.6 21051729.3 20410167 20961049.5 19943361.3 21388944.8 21526323 18883701.1 17997349.8 19018831.2 18712298.5 14324857.7 18856758.3 19880060.1 13314484.3 19827136.6 1995355 9972510 5614093 6068152.5 2314413.6 2046016 10326693.8 8224709.7 17036475.2 20792994.4 21164348.6 14600278.1 22007013.1 21133582.6 17569350.7 22054671.6 21143488 20876102.5 22419000.5 21048728.8 21301604.2 19968259.1 21658259.7 20618347.4 18799324.6 19949795.2 5366736.5 3835969.6 7611653.3 12227842 16113556 14466969.7 17914296.9 18811622.1 17721879.4 15888092.7 18548345.1 19693990.8 19961434.2 19266642 19453212 19259518.2 18074843.6 20792466.8 13253178.3 19043246.7 19277791.3 18094515 18853860.7 5249286 5700860.1 5539302.5 4077314.5 4007692.6 4076454.4 6968382.6 7579438.4 13707631.7 18315435.9 18440960.4 18983518.9 19239448.5 18960320.8 19280673.8 19582153.2 20067547.5 20061579.7 20201933.9 20171949.7 14897048.2 19922657.9 14237542.9 20492979.7 22060114.8 20866094.6 4002778.1 7387383.1 20468520.1 13680795.8 20548447.9 22281444.3 19908195.8 20080706.2 14114751.1 22001741.6 14008491 20242415.7 20329576.3 21356201.3 22923006.4 14249040.7 22368630.7 15589788.8 8992622.1 20624427.4 21456742.7 20683755.2 19593210.5 9880444.7 7968864.8 2425379.6 3606734.5 2912210.9 2702205.9 13876682.1 19123272.7 17924132.1 20041516.1 20262275 20105950.4 21564771.9 14424074 20678550.2 20158796.5 13116150.2 20701782.8 8416129.2 20200055.4 21528190.9 20410320.6 20700575.7 20502040.6 22049220.9 22157076.3 21272311.7 4335564.4 3222469.9 12546935.5 19191883.7 14261512.7 14318042.1 20293239.1 14977740.4 14337320.8 14488794.5 14242589 21375687.1 20776123.3 15450822.5 20867300.5 21079120.1 14948706.7 22310153 22549745 22468249.2 22975307.6 21931152 14052267.4 9090896 9404935.8 5125797.4 5865861 5335544.7 5507184.1 11590635.1 19642711.9 22590413.3 22349570.7 23528558.6 13200121.2 20037998.3 20130609.9 20867845.1 20763910.4 19430523.7 13185055.1 20977948.6 13553261.8 21126405.9 15163605.9 21330733.2 21046857.9 19945975.4 21483784.5 3426650.2 5153993.2 12015469.4 17204890.9 19702794 21202549.3 21276129.9 20966295 21459782.2 20818776.3 21750641.7 21591283.8 14043354.8 18971399.5 19526849.4 19942539.7 14480177.5 21014707.2 15036261.1 13175781.5 13740817.1 2712089 8120451.4 6062314.2 7579243.3 115.0155_290.1 C00802 Oxalureate;Oxaluric acid;Monooxalylurea;Oxalurate M+H-H2O Unique NA 115.0155 290.1 4 115.0284_291.3 1135974 1727561.1 1280662.4 2406476.6 2112632.2 1598904.3 2389517.2 2035735.7 2207233.5 1373814.9 994388.2 1623984.5 2252378.4 1420754.6 1925575.5 1268824.2 1239060.7 2300953.9 2023867.3 1209727.2 1582147.6 2060845 1366010.6 1693930.6 2292928.9 2668422.7 2490124.6 2198903.3 1932382.5 1529472.8 1973918.6 1784748.5 1953390.8 972166.3 2514381.6 2129432.6 2060636.1 1603318.9 2100296.2 1870567.1 750943.3 2053622.5 2133397.5 2159221.3 2300136.8 2314449.7 2163279.2 1776817.6 2554926.5 2488383.5 2279292 2053562 2596598.8 3013665 2234212.2 1062907.4 2713453.9 2634878.3 2207886.7 1831570.1 2268045.4 1544699.5 1691332 2539110.3 1664112 2419658.9 1281114.7 2088109.8 1281739.4 2422623.3 2170681.2 1889723.3 1620882.8 2115200.1 2056370.2 2007737 2005993.6 854812.8 1712205 1894747.6 2195179.6 2270569.8 1342118.1 1206607.6 866174.1 1800028.8 1529384.3 1844477.7 1064800.6 2060921.1 1521988.3 1402261 1418261.9 2072533.5 2101792.6 2233082 1916989.2 2126326.5 1893327.2 2135045.3 1800289.3 1678935.6 774978.1 2015021 1193426.1 2069033.1 1772990.1 1690038.6 1263423.2 2084963.9 2695333.2 1806507.5 1587827.9 724282.3 1234690.1 1997150.1 2316723.4 2244219.6 649394.9 2449073.6 1801752.6 1649822 2148627.7 1728806.8 1872409.2 2131080.2 1064890.7 1498141 2205484 1858890 1743216.6 1654176.1 2428769.1 2581545.2 1575083.6 1934246.8 2020044 2322474.2 2085914.5 2349489.7 2267218.3 1889905.2 1938477.5 2309436.5 1589317.1 2268620.4 2586672.1 875052.4 2462517.8 3933029.7 2483481 1806427.6 1111445.1 1513412.4 1198762.3 1157345.8 1866370.4 1619169.8 2136754.1 1488466.2 1402172.9 2244388.6 1624963.3 2141496.3 2003730.6 1827538.3 1377451.6 2341716.8 2293321.9 2275029.1 1926276.4 1900095.3 2373131 2119011.9 2186635.5 2013085.5 1511974 2238462.1 2267657.2 1596529.4 2084733.5 2120841.9 1537051.4 1610904.7 2120642.1 1830198.1 2073359.4 2790639.4 2149232.9 1299493.4 2307803.1 1793271.6 1128913.8 1123705.2 2157473 2318899.4 1812894.7 1442254.4 1752635.8 1161963 1858908.3 1408391.3 2427329.4 1437282 1681705.9 1979702.4 1378450 2022135.5 1019951.3 2513047 1777803.5 613842.3 2351637.5 1854915.9 2313227.6 1940479.9 2638771.2 1277984.9 1635627.3 2225812.1 1808855.9 2388350.5 2358385.3 2000472 1389588 1813356.6 2291959.4 1236810 2368300.4 1674407.7 1230169.6 1268084.6 2120505.3 1943680.5 1749234.6 2626763.2 1819271.2 2612045.1 2399512.4 1509514.3 2569945 2055914.1 1987914.1 1391266.1 1686984.8 1699571.8 946405.6 115.0284_291.3 C10061 Euxanthone;17-Dihydroxyxanthone M+2H Unique InChIKey=KDXFPEKLLFWHMN-UHFFFAOYSA-N 115.0284 291.3 4 115.0341_290.6 2376527.6 3850070.4 3222563.8 3349609 1943144 2350595.5 2726760.1 2133028 2706752.6 2923686.9 2462467.2 2523854.7 2380198.9 2297307.5 3022574.8 2470485.6 1807725 2335302.4 2735707.3 3241602.6 2629611.5 1936325.4 2775318.4 2831510 2420825.8 2910009.2 3795120.4 2330626 2660465.3 2841700.2 2641739.9 2762389.4 2950677 1767587.5 3141334.7 2444123.2 2474027.1 2458323.6 2918343.9 2506579.6 2283226.6 2835121.7 2481971.3 2670052.6 2838989.2 2930862.8 2386126.8 2340434.2 3098648.5 3789086.5 2874313.1 2346822.7 3092990.2 2650425.6 2959223.3 2464821.5 2110295.6 3035306.3 2550425 2602727.9 2775233.1 2489900 2910676.1 3491092.9 2501685.3 2045543.7 2811421.2 3187280.5 2084232.1 3329852.2 2969898.9 3641361.8 3146113.5 2663943.1 2225694 2969501.1 3508264.8 2142067.5 1940760.7 2282447.5 3103227.4 2028651 3052780 2827074.6 2018168.1 2208647.9 2409688.3 3045985 2194800.8 3000979.6 3207257.2 3206974 2850410.4 2665613.7 2741423.1 2934869.2 2096985 2539856.3 2503449.8 1931372.1 3305208.9 3107805.2 2603439.1 2160122 2089452.2 2568206.7 2216057.7 2111419.7 2357860.8 2532350.2 1777877.3 2478582.9 2644046.8 2674830.8 2497076.9 2641019.1 3494735.3 2793488.9 2743427.2 3082186.7 2749864.2 2837940.9 2915737.2 3046433.2 3082698.4 2432456.5 2962885 1345908.4 2958796.3 2485003.6 3833808.7 2196630.2 2068073.9 3154668.5 2614920 2626414.3 3015942.2 2352874.9 3029388.8 2964034.3 2965648.9 3112626.7 2996894.9 2815916.5 3073135.5 2533858.5 2037695.4 2232177.7 2543707.2 2615744.6 2820186.9 3326079.4 2585312.2 3306398.6 3152428 2950420.3 3152019.6 2805248.6 2790884.2 2831101.4 2699918.5 2227304.3 2387376.3 3442546.1 1396482.8 2153761.9 2661598.6 2648590.5 2798932.8 2697203 2723456.4 2341181.5 3163355.1 1886167.6 1989957.3 2521701.9 2876285.1 2926440.8 2792122.6 2254374.9 2363575.3 2693087.6 3110419.2 2578348.2 2273975.9 2429154.5 2553420.4 1776594.3 2055688.8 2370942.4 1880804.6 2325710 2315445.5 2823996.6 3287699.3 2566082.9 3162424.9 3172846.1 3066795.8 2097824.5 2891825.4 2747836 2770160.4 3333717.7 2097325 2896512.5 2770187.8 2752352.1 2950829.5 2659196.8 3246650.9 3257176.4 2117602.7 1983075.2 1997767.3 2442479.5 2754121.7 2854027.5 2164642.3 3243110.5 2805257 2584822 3019456.5 2368579.4 2791254.3 3164240.2 2207907.7 2745549.8 2630345.7 2094589.2 2372143.8 1966690.6 2728574.2 2404817.9 2004510 2620460.1 2563573 2816135.7 2157580 2122561.8 2955480.8 2643840.8 1549135.5 3464212.4 3100864.1 3316599.4 3036907.6 115.0341_290.6 C18529;C18854;C19185 2-Methyl-4-chlorophenoxybutyric acid;MCPB;Flupropanate;Vinyl fluoride M+2H;M+2ACN+2H;2M+Na Multiple NA;NA;NA 115.0341 290.6 4;4;4 115.0349_50.1 0 1704388.6 997157.5 650472 0 0 0 0 0 0 600865.4 0 1265835.7 0 0 0 0 12255.4 317728.7 1184984.4 0 0 0 515799.7 0 778260.3 918084.2 681390.2 943852.7 0 0 2978606.2 0 0 0 0 339227.2 0 54808.6 0 0 840579.2 0 68693.8 1231050.9 651246.4 0 0 762377.4 884520.8 0 958802.1 1135726.9 1198818.2 489666.4 0 0 0 0 948261.9 94013.9 257407.6 385380.6 0 0 0 490859.9 0 0 0 0 59929.9 0 0 1280056.6 1032316.3 0 0 0 0 104158.9 0 0 0 90009.1 617490.8 0 0 0 323813.6 1373259.1 0 0 0 1034943.5 0 0 994646.2 810923.9 2846502 535546.6 1627785 0 0 0 0 1288167.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 531528.8 572420.5 0 0 0 0 0 0 104087.5 0 792938.9 0 0 0 0 0 0 0 561972.9 0 0 0 0 0 1272348.3 1092199.6 0 1936140 0 2504766.9 0 1677189.8 0 137128.2 0 1898896.5 0 0 909696.6 0 0 0 0 1239729.8 0 0 72750.6 0 0 1228830.9 1136200.2 519113.4 0 216967.8 200000.1 722833 0 0 0 964379.2 1369261.6 167448.3 1002431.3 67364.1 0 0 1222991.2 37046.3 939320.2 0 0 0 0 0 734934.4 309171.5 1622709.4 1297602.8 1131587.5 0 59143.7 619096 0 0 0 2612795.7 1002961.5 536138.5 1196181.1 1301651.4 1385985 0 0 149442.8 961067.8 479846.4 1246183.6 1270397.4 751905.4 363974.8 673978.3 487987.4 0 1087034.1 74098.5 0 179547.9 2259086 614271.6 359865.9 345951.8 524642.4 0 0 766300.1 2082253.1 208398.2 0 0 967342.9 0 545698.3 547720.1 2640344 0 115.0349_50.1 C18529 2-Methyl-4-chlorophenoxybutyric acid;MCPB M+2H Unique NA 115.0349 50.1 4 115.039_17.2 946901 0 592124.7 676885.2 565965.6 594028.3 625906.4 554310.7 503512.4 537755.7 643899.7 578112.8 571232.8 554841.4 546891.5 572485.1 642184.1 559538.1 604550.5 626178.4 646537.3 663538.3 676511.7 673886.7 694592.1 631539.4 619040.2 741216.1 763444.7 783638.1 792709.9 736789 717725.4 722670.6 712328.6 976305.7 783638.4 907282.5 707058.8 808122.8 868074.2 763933 783795.2 763574.3 848768.5 836083.5 757676 937819.2 779146 830189.7 833945.6 534317.8 559343.4 558261.6 680989.1 489316.8 557204.9 531490.4 620869.7 561205.5 586126.7 574904.6 699634 769423.6 662393.2 626963.2 719469.9 830014.1 776975.1 819376.2 689457.8 657215.2 744703.2 702061.7 891030.5 715131.2 844432.5 629029 805350.1 794594.9 745446.6 698741.6 678683.3 729659.8 831009.9 947245.5 893687.1 935107.2 776312.2 762610.5 748976 799696.8 752965.5 943479 833595.4 936394.7 845082.9 888418.5 807597.6 982886.8 549868.5 616623.6 613802.5 759137.8 698660 765040.5 706351.3 749518 635213.1 615270.9 898431.9 885050 880467.2 710217.3 827999.7 1133811.4 1022599.2 706383.3 808429.2 839545.3 706898.6 686103.7 684534.6 620940.6 726147.5 898756.8 793653.9 683543.3 756382.2 1003301.4 827885.8 785666.7 632238.8 764598.7 739399.3 715821.2 787257.2 1048468 739067.4 796191.5 962136.9 897552.3 709222.7 787609.7 706228.5 871580.3 763196.1 688273.1 674871 776613.5 676571.6 819557.8 751566.4 684256.9 724282.4 680842 635210.8 656673.5 887696.1 743321.6 711230.1 681111.6 780887.7 768716.5 737932.4 744345.8 909898.3 648724.2 782186 744941.7 790641.2 824914.4 862996.1 476700.8 528214.3 944909.8 788168.3 666263.1 789127.7 780307.7 734178.6 656485.1 746024.8 715900.3 973655.3 998660.1 676425.7 859004.3 1005217.6 633905.2 672596.1 811000.4 805220.1 1016327.2 983218.5 1018266.5 940155.1 858594.4 838172.5 590878 709160.5 670514.2 788023.8 824370.3 659806.6 828512.1 644535.9 812650.4 736878.6 704558.3 1022519.6 954235.5 792048.9 1044552.5 853034.4 785100.1 923099.4 853436.3 986773.8 788838.6 1055480.8 869676.4 719238 689285.6 657888 754307.9 863291.9 867586 861768.5 771843.4 737769.7 778107.2 675083.7 962606.5 927736.3 822387.3 758366.2 677049.8 1004018.6 750079.8 874395.9 944027 759777.1 735623.3 668680.5 914682.6 793728.2 115.039_17.2 C00596;C07091 2-Hydroxy-24-pentadienoate;cis-2-Hydroxypenta-24-dienoate;Oxopent-4-enoate;2-Oxopent-4-enoate;2-Hydroxypenta-24-dienoate;cis-Acetylacrylate M+H;M+H Multiple NA;NA 115.039 17.2 3;3 115.039_294.1 1594747.7 0 1095334.9 2017153.2 1395927.9 2394643 1703499.9 2031960.3 1321335.9 1811353.3 1395518.5 2445670.3 2131308.4 1726272.6 2400439.1 2793172.4 1846951.1 3323335.1 1650431.9 2769396.1 2252218.4 2392357.7 2700780.4 2324699.2 3195181.2 3031124.5 4478706.1 3241517.6 2605880.7 3910525.4 3491556.6 3595772.2 2864534.9 3145788.7 3017874.7 4909197.5 4237429.6 2500225.7 3814161.9 2727807.6 3225287.5 3643181.7 2760061.5 2346302.1 4728512.3 4086473.2 3753066.1 2432975.2 4073645.3 3222954.2 7305136.3 1084260.1 2393933.7 3194771.3 1732850.4 2200173.3 1728382.7 1706114.7 1824843.3 1996968.9 2318901.6 1603042.3 2115079.4 818570.6 2873312.3 3388699.2 1198199.3 1202285.8 3000317.9 2626833.7 2844179.1 2186619.6 2179150.7 3189488.6 1866385.8 3026578.4 3656983.1 3943491.8 2373701.4 2221134.3 3739187.8 3825967.1 3057692.9 1885130.7 5371770.3 2225529.3 3768249.3 4409425 5087238.8 4908080.3 4607636.2 4678006 1681782.7 3761635 1408009 4160075.9 3923118.8 5765647.6 2877944.5 1437022.1 3892437.9 4881154.7 3239697.1 2721164.2 4787473.6 3318841.1 2677028.9 4536609.2 1906030.7 3934609.2 2917366.7 4482174.2 2592812.3 2997073.7 2212335.2 3320878.6 3811736.7 3491524.6 823166.8 2365612.3 1526096.5 4102527.6 4384610.4 1438815.2 1089977.1 1959087.1 620414.8 1556233 2588854.3 2650861.7 2836585.1 2669028.9 6437272.8 5713365.9 3125005 2217683.8 3217369 2320177 1517333.3 2199017.1 4311700.3 2247484.9 2654125.3 4143362.7 3595849.2 2923206.8 3698130.7 2983771.4 4916328.6 4612220.7 2514989.4 3461352.8 1194997.6 2491795.3 5133764.4 3728766.4 1506479.8 4240203.9 1470377.4 2424838.7 4438583.7 3774061.3 3595287.8 5135946.6 2054176.1 1792407.8 3196598.9 1271955.8 1862093.4 2835650.5 3463546.2 3750331.3 3510895.9 3995549.7 2203647.2 3050185.1 2467643.4 4119305.7 4860130.4 4348881.9 2029791.6 5774612.6 4690876.1 2983150.7 2557136.3 1490442.1 1606956.7 1109480.5 3297842.6 3027295 5621215.8 3968953 2963506.6 2886720.6 2166156.8 5673214 1841818 2855819.2 2196950 3155714 1413473.6 3224153.1 2494616.3 2873633.1 2231232.7 3124054.3 5083594.6 3594670.6 3632546.3 2447881.1 4936044.7 3875881.4 1878103.2 4186068.7 2872901.3 4917065.2 3122570.6 4963063.5 4942063.8 1860545.5 1945809.9 4347373.4 1265704.3 3723838.1 3641885.6 3575413.9 4678270.9 5306533.3 4000009.5 1937619.9 4545444.6 4517207.9 2448181.3 4294115.1 2447198.3 4104442.6 2976514 6019053.7 1480563.7 4883925.7 861838.4 3728220.2 2437562 3052859.2 1023933.8 3455546.9 2821189.3 115.039_294.1 C00596;C07091 2-Hydroxy-24-pentadienoate;cis-2-Hydroxypenta-24-dienoate;Oxopent-4-enoate;2-Oxopent-4-enoate;2-Hydroxypenta-24-dienoate;cis-Acetylacrylate M+H;M+H Multiple NA;NA 115.039 294.1 3;3 115.0502_105 1354632 2301881.7 2132679.7 933665.2 2125271.3 2412538.8 1003133.8 3194677.3 2388569.9 1258082.2 1241232.7 1914828.2 1577529.8 1364959.8 2449069.7 1664517.2 838782.8 2618691.8 2016811.3 1536271.8 2563354.5 2328900.9 1073143.4 2354532 1723520.5 2200780.4 2411702.9 1884650.7 1897242.8 1444839.1 2410360.1 2047929 1596019.4 1812852.4 1589058.8 1459756.9 2172804.8 1211435.7 2330343.6 1038553.4 2893347.4 2218668 2288866.5 1811869.1 2728095.5 2176965.9 2398348.8 2031231.7 2682458 1402031.7 3297969.4 3734613.7 3106649.5 2400504.8 1692297.6 1702254.6 1499761.1 1493967.8 1572080.9 2397846.8 2595117.1 1974249.8 1909903.1 1333797.4 1342255.4 2196147.1 2157981.5 1421717.4 1556161.7 1465171.8 2348953.8 2199760.4 1572273.1 2081619.3 3015759 3318207.9 1941154.8 1083411.9 1543480.2 1234497.9 1514571.7 1932476.2 1342036.4 1459966.5 2060293.4 1929661.2 2316622.3 1066875.5 1595571.5 2034590.5 1973695.5 1993373.9 1366758.4 2082515 2073957.6 2327052 1939513.7 2404671 2473874.9 3378727.1 3542966.1 2391929.4 2657754.2 2470331.7 2179261.5 1744419.6 1933248.7 1553131.7 2305999 1199065.7 2108522.4 1588630.4 1815456.7 1822726.6 1940349 1564799.9 2266401.7 1528107.2 2139660 1546816.7 2277110.5 2475092.9 2467390.2 2380332.9 1735477.9 763094 811701.8 1375907.4 2074201.6 1918202.6 2219466.9 1035282.4 2323170.4 2283692.5 2571826.2 2381030.6 2098745.2 1123046.8 2298288.7 2058617.1 2320294 1801614.6 749203.7 2221866.8 2027147.5 1475951.9 1290181.8 2218719.3 3669258.7 2601350.9 2764940.2 747890.5 952145.3 1751332.1 768795.5 1454474.6 2105752.7 2031452 2088422.9 1782244.6 845594.8 1846114.1 1806171.7 1765844.5 2495109.2 2218388.4 2383859.6 2418852.9 1853024.6 1334165 2058686.3 2693493.2 1715011.7 2370809.1 1505678 2077525.2 1955900.2 2541461.3 1663622.9 2014683.1 859788.7 1751234.9 2549697.8 2410627.8 1933501.6 1924755.5 2964310.2 2569525.8 2520993.9 1830733.7 1947161.8 2699227.4 1855608.2 2307960.9 2698687.2 3206616.1 1661546.1 1819513.9 2557852 3477105.1 1459473.3 1775628.8 1134070.3 2259545.4 2583809.8 1211733.9 1803258.8 2219895.3 1628441.9 2403280.2 2081725 2488010.7 1719562.4 1484665.7 1730386.4 1771595.7 1638926.1 2183171.6 2266781.7 577592.9 1568839.7 2467885.9 2093884.4 2506814.9 2210412.6 1964427.7 2640128.4 2448098.6 2535066 2732087.4 2331407.8 2922455.1 1055269.2 2365448.6 1189306.7 1736070.9 1760362.6 2656648.1 1696310.4 2258143.4 2271756.3 2769907.5 2622317.9 1190489.8 2184089.7 2742213.4 2528062 115.0502_105 - - - - - 115.0502 105 4 115.0502_257 1747837 3777167.2 3435981 1586765.1 923454.7 1821434.1 2703085.4 2061554.8 1713718.9 2094821.8 1385801.6 2083355 1912454 1874717.7 2337668.4 1106413.9 1460671.5 1520522.6 1416839.4 1671621.9 2484640.7 2340816.8 2350056 2077165 1474723.7 2076118.5 2132981.8 2454756.8 2142620 2164068.5 1817227.1 1886974.7 1822854.2 1833119.4 3035158.6 1796744.1 2042819.3 2477090.4 1646376.9 2447192.1 1242926.4 2567076.1 3345798.4 2136079.8 2109035.7 2026751.8 2326903.1 841181.4 2255417.1 2233353 2772663.8 3774109.9 3654122.6 1945408.2 2055665 1972162.3 1647382.7 1944165.3 1291057.5 1012492.7 2158585 2005178 1513626.1 1924619.9 1760623.3 1381057.9 2257722.1 2815360.4 2711579 1550087.3 2129010.2 1884543 2404236.8 2402894.7 2877756.1 2091094.7 2222376.7 2541367.6 2485130.8 1830352.5 2230256.8 1425173 1676852.4 2764485.3 1933618.4 2658136.7 1813310.5 2456191.1 1687407.7 2089695.5 2007696 1314281.1 2041556.9 1197694.6 1470311.1 2045834.3 2389784.5 1380878.3 1439159.5 3189608 3069599.3 3264526.1 1110267.9 2210956.8 3131310.5 1327615.7 1863053.3 2361394.3 2490538 1905131 814922.1 2672939.4 1935136.4 1838437.7 1482390.8 1657534.5 2288906.5 1344119.2 1788089.1 1798489.1 1276907.3 2676062.9 1804374.5 2868335.9 1899432.2 2416916.1 1914696.8 1320477.6 1868910.3 1769685.5 2252065.5 1905664.5 1751624.7 2247231.9 2086139.1 1600784.9 2179329.3 2618463 2080977.9 2021690.9 1537550 1834716.2 2575882.5 1110963.3 2093544.3 1758803.5 3628853 2113066.8 2436993.8 3196306.8 2330177.1 1899671.4 1553619.2 1996186.8 2344101.5 1381440 2404366.8 2895386.9 2104366.4 1359068.7 2133469.1 1420211.4 1781434.1 1674186.6 2134020.3 2216365.3 660293.2 464392.7 2187763.4 1705351.9 2016891.2 1675120.7 1638422.1 3096374.3 1208572.9 2375135.4 1904252 2240575 2687738.1 1988696.8 1848007.2 2170001.2 2009720.8 1829519.4 2397897.1 2773108.3 2157665.1 1920601.2 2670050.9 3081030 2434098.5 2698801 2064886.1 1380249.3 2932876.8 2531718.4 2501505.1 1921033.6 3335467.8 2431583.3 3147045.4 1562025.8 2192449.9 1851750.8 1977058.1 2245411.8 2454667.3 1303152.5 2725429.9 2867909.6 1497039.4 2044785 2295821.2 1927999 2721980.4 1930489.2 2877703.7 2225685 1712806.7 965896.2 1778578.8 2814612.2 611700.2 2574968.5 2438963.7 2131222.7 1639629 2703681.5 1994425.7 1616906.8 2155682.3 3421023.8 2620353.6 2486915.4 2755026.3 1769647.2 2288315.3 2439902.7 1477827.7 1617518.4 2530984.6 2054953.7 2265031.6 2976218.9 2385128 1078454.9 1339726.7 115.0502_257 - - - - - 115.0502 257 4 115.0502_34.5 1244815.4 5706283.3 2792398.3 5259394.2 1906219.6 3460638.4 1761075.7 7308133.5 2626099.6 3899611.8 2875613.5 8278207.3 3523706.5 3994253.9 3160468.8 2545766.3 4133001.7 2563534.6 2483532.9 3901786.1 2993192.9 5051756.7 2671116 1255268.9 3575851.2 3256953.6 1629744.7 3776956 3959394.7 935984.7 3556640.5 2070278.9 4852806 4210216.7 2722249.6 2628409.7 2326134.1 4227548.4 2464077.3 4722684.7 4865101.5 2654200.6 5044578.4 2031043.1 5289840.7 3844195.5 4161018.6 4623983.6 2117518.4 3441328.8 5024005.2 5808528.1 1784019.3 1585201.9 3912197 1625809.8 3644267.7 2340204.4 2215040.7 4728812 2425742.4 2434888.4 3275831.5 3436230.6 2635900.2 2585777.2 2831640.8 2228677.9 3022447.2 2671369 2675971.6 4520147 3672554.3 1670509 3301422.5 1882968.6 2574044.2 6095792.6 4618054 2940346.2 3085081.8 3379430.2 3413300.9 2956972.3 5346980.8 2643092.5 4452994.7 6096866.3 4679188.5 5213321.7 5183739.9 4369523 2877392.7 3074989 9427228.7 4282977.2 4589624 2435792 1882330.6 4673236.3 3530252 2255422.1 2527680.6 3986355.9 5779946.9 1790571.5 4464465.7 2348854.6 2680538.4 2943402.8 5221211.6 3481974.1 4049268.6 6924070.1 2797473.2 3610018.9 3269600.3 4928448.9 2760642.7 3376524.1 1410203 2976416.4 2973156.5 3156071.8 3435440.5 2178346.8 835069.7 3303268.8 2688776.7 6868154.9 4675796.2 5908677.9 3591417 3369852 2702310.4 4152166.4 4363817.4 692380.2 3192513.8 2670572 1933967.9 3864374.7 1835638.9 3391880.9 3698100.4 2397194.8 3887717.6 2348526.3 7596787.9 6695488 3985664.7 4592497.6 5203263.8 1884606.7 1539888.4 2562506.1 3148515 4434792.3 2264106.3 1759525.4 5748775.4 3096109.6 3595874.9 3907245.2 3876368.7 4029066.8 2890643.8 3010276.3 3163639.5 6257887.3 3225414.4 2696573.1 6007187.7 1802911.9 3842613.5 6157300.5 3346094.3 5503980.9 2895540.2 2999914.1 2675760.4 3232011.5 4691651.3 1787680.1 1426579.5 2830314.8 5380355.3 3672843.8 3638464.5 2453251.4 2472112.2 1951088.8 2237497.4 5105937.9 2838627.3 2389590.9 2973651.1 1277375.9 6291188.4 7501935.2 4582647.6 2155940.5 1868345 3539339.5 5482229 4293477.3 2531828.4 2387462.3 2500983.1 5173119.8 5601599.9 4027245.2 2442365.3 2205441.9 5793800.5 4008600.7 4733595.4 3730438.4 2968171.9 2744458.1 2045795.6 5144861.8 1549639.7 2439588.2 5151685.3 5053612.9 4665169.2 4714988.1 4666823.5 2511396.7 2926574.1 2704887.9 3965378 4201745.4 673067.9 5643737.6 2597122.5 4540672.2 5190005.9 2401437.4 2224358.9 1946029.4 1639635.2 2286126.5 1640499.4 4725089.1 3262049.1 115.0502_34.5 C00429;C00429;C00429;C00429;C00429 N-Methylhydantoin;N-Methylimidazolidine-24-dione;25-Dioxopiperazine;Diketopiperazine;25-Diazacyclohexane-14-dione;25-Piperazinedione;Glycine anhydride;Muscimol;3-Cyano-L-alanine;L-3-Cyanoalanine;L-beta-Cyanoalanine;56-Dihydrouracil;Dihydro-24(1H3H)-pyrimidinedione;Dihydrouracile;Dihydrouracil;56-Dihydro-24-dihydroxypyrimidine;Hydrouracil;24-Dioxotetrahydropyrimidine M+H;M+H;M+H;M+H;M+H Multiple InChIKey=OIVLITBTBDPEFK-UHFFFAOYSA-N;InChIKey=OIVLITBTBDPEFK-UHFFFAOYSA-N;InChIKey=OIVLITBTBDPEFK-UHFFFAOYSA-N;InChIKey=OIVLITBTBDPEFK-UHFFFAOYSA-N;InChIKey=OIVLITBTBDPEFK-UHFFFAOYSA-N 115.0502 34.5 1;1;1;1;1 115.0543_44.6 9313276.4 9238738 1400215.2 4527662.8 1974386.2 1286945.2 1965471 2154235 1987313.4 4933306.3 5442662.9 9501809.6 2203509 1590670 1470030.8 1206542.7 1704536.7 2512472.4 1697827.4 1827617.4 4765406.4 1560001 2410836.7 3930635.8 1341114.1 607955.2 765307.2 1323357.9 2845955.1 5945663.1 1743313.3 2197659.4 10012640.9 5677643.4 2934156.4 3239455.3 1823095.4 1347557.3 2363775.8 2223241.7 868706.5 1324991.5 1120702.1 1075685.4 3282125.8 2118530.8 1529748.2 1718952.2 8477849.5 3965051.5 6636053.4 11568699.1 4989154.2 3174743.8 2231785.5 1742040.2 1844696.3 4171506.3 2100770.6 3571530.4 2343404.2 2400358 2989125.9 1857755.1 2177498 2095490.3 4065052.2 1717984.3 2046286.2 2691568.6 3564634.3 2538886.8 2564368 11387270.8 1136264.7 13299179.9 1633649 2062360 1605890.8 2111539.6 1602895.1 1895840.4 5634237.3 1434868.1 1649010.8 2066484.6 3494133.6 1449651.8 2474773.9 1705032.5 2065688.6 1387727.3 1929198.4 6852382.3 1797708 1801349.7 3118650.1 1570726 2481436.2 5019604.4 2082258.7 1595544.6 1702884.7 2275038.3 3467914 2010848.3 3218434.9 5426004 1846753.4 2873447 2599446 1680028.2 2693240.6 2177979.7 4764866.2 2321175.6 2918766.4 3925308.4 2259815.4 2337833 2554364.6 3519608.4 2855304.7 1785381.7 2399844.9 2010710 2979864.7 2574022.9 1914258.2 2897035.7 2380678.3 2069206.5 2931111.8 2963161 2448356.3 3721097.3 2965138.8 0 2472213.1 2008685.5 2745464.4 2756031.8 2829723.5 2485842.2 2499228.9 4495691.3 2074301.3 2038375.8 20099561 5057229.4 733156.1 528400.5 5964466.8 10043286.2 1418074.7 3974944.4 1582771.4 3211679.8 1875419.2 3401775.7 2129697.4 3722658.1 1717189 1423420.8 2661307.9 5612346.6 2666749.1 4633596.6 3577357.4 1895461.2 6436883.9 1852303.9 3488115.9 3715637.9 0 1628618.4 2484592.6 3618998.9 7977906.4 3250109.8 924054 2383360.2 2563926.6 1856836.9 4943711.9 2341498.1 4076777.7 2270834 1013959.4 3188220.4 2872950.5 2501017.3 2271960.7 5381939.9 2488484.6 1300575 3409804.5 2726650.2 1854639.1 8576974.9 1460419.1 1139740.4 1914327.7 4523139 2628488.1 2261045.9 2648258.9 2304968.5 1891217.1 7214281.3 1137724.9 8194610.5 1897228.2 4445377.2 2058816.9 1813925.6 1739135.4 2105730.6 977139.8 1842325.9 3632028.7 8818953.4 9441922.1 1199756.4 1461784.6 9911526.2 3071983.7 2105519.3 1576660 1774574.7 1533525.3 1773364.7 1406516 1778564.1 2830114.6 1729170.8 1516102.3 8314326.2 8719816.8 2134696.9 2057218.4 2982305.4 2201854.2 1059599.1 1128868.9 3626485.3 1739059.3 115.0543_44.6 C11072;C14222;C14317;C19197;C19314;C19541 THTA;2-Tetrahydrothiopheneacetic acid;Chrysene;12-Benzophenanthrene;Benzaphenanthrene;Benzaanthracene;12-Benzanthracene;Benzocphenanthrene;34-Benzphenanthrene;Acepyrene;34-Dihydrocyclopentacdpyrene;Triphenylene M+2ACN+2H;M+2H;M+2H;M+2H;M+2H;M+2H Multiple NA;NA;NA;NA;NA;NA 115.0543 44.6 4;4;4;4;4;4 115.0591_204.8 1113530.2 1290084.5 825386.4 1455044.6 395170.6 937581.8 500168.2 665321.3 903817.3 199243.4 885382.8 803878.6 402510.2 579586.4 1145826.9 537682.3 636226.7 663536.3 431410 1063705.8 762003.1 1150215.7 585950.9 849807 827266.5 2694328.6 1396093.3 659891.6 840719.2 443708.6 874997.4 743167.9 771346.4 459349.3 672863.8 752767.2 382826.5 533242.8 979068.9 931075.6 1216182.9 718015.4 997494.8 730574.2 675345.1 280320.1 1063358.2 512735.7 640978.8 1221033 2382969.6 1541265.9 2827371.9 2411720.6 730888 765770.9 709777.7 596314.1 590392 649028.8 922989.2 511915.1 550079.6 768859.3 970290.6 1057323.2 509810.2 739892.4 547747 566214.9 585099 799412.6 468119.7 779991.2 2329073.5 1773703.7 635155.7 519315.6 717318.1 881965 883771.8 768063.9 473148.8 616187.2 585101 756178.9 883900 932001.6 669055.4 620666.2 1114914.9 676729.3 733588.5 881034.9 487624.5 433852.4 829682.1 973339.6 817321.6 995338.8 1221265.8 1948829.5 1803977.7 1226587.4 776856.1 813175 230333.3 370546.5 381339 559097.7 1295662.7 756127.7 279227.8 1032698.8 1115595.7 1613357.1 487335.4 612904.3 361949.6 694995.1 689695.4 364311 877906.8 1695586.8 760359.9 717214.2 318310.2 586884.3 153189 1017081.1 606964 868776.2 965749 1658089.3 567587.2 1366312.2 1140790.3 794954.5 807116.9 539792.6 560340.5 536722.7 1346858.6 575969.4 531539.7 519576.3 1224326.7 2004849.4 1021931.7 1978874.7 1811622.7 562799.6 737638.3 511857.7 436740.3 609164.7 582951.6 128078 397337.3 499166.1 463848.9 575601.9 982881.4 1244758.2 1177104.1 1240696.5 372752.1 429610.1 341001.3 546282.4 1086498.7 589566.9 1017932 668832.8 888687.7 437759.3 1310256.9 573061.1 799129.3 721603.3 985504.7 1183262.4 1434152.8 459464.2 1833015.5 1157525.5 329073.9 517475.2 1345268.2 871481.9 1248265.7 770883.8 423632 667758.4 865709.4 785833.3 1913653.1 1651943.9 999100.5 1543472.6 1044083.4 945641.2 1129246.9 0 240482.6 765696.2 1093535.5 442248.3 1959053.4 975066.2 1044282.8 1083780 192429.9 881302.9 1159164 1042329.3 1582004.4 562861.1 1316405 1052766.5 552467.4 1420151.5 1411936.5 846235.8 397148.1 312407.9 644191.6 389503 1155877.3 169368.8 397876.6 621359.9 1131930.7 1375390.8 1445299 966238.7 234699 1364628.7 923849.7 508923.4 656445.5 866552.2 141257.7 909893.2 350722.2 1534777.9 616057.7 115.0591_204.8 C18436;C18759 Tebuthiuron;Propachlor M+2H;M+H+NH4 Multiple NA;NA 115.0591 204.8 4;4 115.0594_98.6 15589139.9 26500050.3 18599340.9 17843830.5 6854895.8 5209628.1 6291732 4759474.6 6198123.7 5575682.9 6232102.3 5790771.8 4556347.8 4862694.1 6406628.1 4725650.6 5957120.1 6907816.9 5556587 5761256.7 6650520.8 5250281.9 4396110.5 6284705.1 4996708.8 19335799.8 18014716.4 3957870.1 7293062.2 5151993.2 5701132.6 4785775.5 6987770 6676999.1 7418504 5707524.4 6664242.6 6180453.8 5862569.4 4547331.3 6641296.8 5468401.4 5965939.5 5568622.7 7063881.9 7673755.4 8221874.7 6027651.2 11552086 11546466.7 24203738.5 25399252.4 25602148.6 24609666.9 5983844.1 5907022.1 6767561 7244768.8 5761497.1 5839532.6 7198714.4 6469870.4 7317996.3 6444998.7 7943787 7013955.2 6114569.9 5786740.5 6213422.7 7403501 4964406.8 5232538.1 5844687.7 5894738.8 19133733.1 19396112.5 5926027.5 7490873 6124123.2 6474517.9 5808033.2 7598453 7714221.6 7203298 5672237.3 5917571.2 5590612.4 5881539.9 5808240.1 4773670.9 6076070 5195356.3 4034964.8 4978078.2 6227394.6 5945654.3 5826111.7 12589860.4 12003409.3 18039251.1 22107670.4 15857420.8 15641893.5 6116618 5568119.3 5443796.1 6187827.3 5407321.5 5811378.1 6808024.9 6548446.9 6849791 6700985.6 6609402 7053230 6534298 5801657.7 4869538.6 5653273.8 4966244.1 6515690.1 6657966.3 5941087.2 13273127.5 6454527.8 5615859.7 6782841.6 5855399.4 5738373.5 6249304 4273979 5492134.7 5857747.9 7103095.2 3862853.9 5229344.1 5771730.8 7051042.8 5651424.5 7279178.6 6947092.2 6050311.2 6944968.1 5182350 6908267.3 8462760.1 20500623 19490414.1 31378096.3 17485975.9 22398122.2 3398136.6 3434200.7 3878282.3 4580844.2 3911548.6 3672404.7 5856697.3 4379455.7 5309994.5 5714020.1 6615525.8 5019307.4 5215014.1 4627354.1 9658274.6 4830223.7 5846131.1 8222893.2 7387829.9 7538273 7535141.7 5634937.7 26091368.8 6193924.5 5254924.6 7621392.1 7714503.6 7184048.8 8592065.7 7901806.3 7621457.3 5125209.1 6886729.7 6630184 6582466.9 7279317.2 5740403.1 9903409.6 5611891.5 6970504.3 6786857.7 7446793.3 7575704.5 7327005.1 7098567.2 17527295.8 8946274.9 23423071.3 24808520.2 17874190.5 17141588.8 7545023.8 5596367 7823957.8 8330164.8 6558351.5 7002296.2 7494165 5749742.6 7601330.8 6963549.6 1782093.5 5527340.6 6977668.5 7771753.5 6475078 7738007.9 4765200.1 6071274.7 6594038.2 6499000.1 23659414 23773916.5 7379347.3 6646502.1 6894874.3 6415350 5342569.4 6329854.8 6441963.7 3976775.1 5711382.1 5734951.8 4733906 4209593.5 7165337.7 8043156.1 5035804.3 4948533.9 4594860 3518040.9 6294216.5 9815418.5 8988323.7 13081353.9 4854036 115.0594_98.6 C18436;C18759 Tebuthiuron;Propachlor M+2H;M+H+NH4 Multiple NA;NA 115.0594 98.6 4;4 115.0632_38.1 31516478.9 35401847.7 33305464 34223413.9 37095414.4 66684355.1 34760277.3 36240859.8 58167726.9 61019507.2 39643325 47112551.3 41683062.5 55910055.8 43978689.8 33759407.2 41679799.9 47258142.3 82003078.5 38131974.9 45651350.8 68475642 34106468.1 40000640.1 50602181.9 33075833.8 34610340.3 81498943.9 70574139.9 45247581.3 44940001.8 37975476.7 45625772.1 40365321.7 71882312.4 43663296.2 43314351.9 51752350.6 46708134.6 43956632.4 48090292.5 48147007 46061951.9 35394235.1 49194443.5 59461323.2 30654343.6 39949638.8 33660691.6 33745424.2 32265109.4 40249774.7 40708363.2 42179403.5 44116530.5 46452700.4 45277539.2 65045748.1 46174937.2 58845169.5 63589584 62771765.7 55596867 40538946.5 62408466.8 38396810.3 47544146.4 29247207.7 42500316.9 54936068.8 48923936 42945463.2 53099072.5 43378391.1 35946314 36798860 39100634.8 65320155.5 65048261.5 28830801 48456158.3 33586697.6 72409323.3 21156954.4 47940548.8 39325266.2 41971286.9 42775771.2 60296988.3 39327731.8 39854155.6 46973831.9 34103628.5 39543505.3 23521371 58966906.7 47744058.6 31302287.6 32186355.2 29490017.7 32656017.9 32760789.6 31663606.8 64383400.5 47974071 42427541.8 55086629.9 58354008.6 40859018.5 63589955.3 76138799.1 39054355.5 73692975.1 48191895.5 40032536.7 60866128.8 60093170 42554828.2 60629800.7 35467401 42322472.3 56719730.3 44390680 31771697.3 42923894.9 25912554.2 68649813.8 39461940.6 29459465.7 51501139.3 41041797.2 51497194.6 52587874.2 46656567.8 41273105.7 53048014.2 48077527.2 16705844.8 34923563 35966838.5 53745446.7 61830939.4 36497346.2 39870225.4 49442461.7 31685916.3 37797361.6 39228796.4 43930284.9 33610629.1 57199264.3 22596555.8 59740853.2 46670519.4 46669508.7 42047632.1 30866887.2 45294662 43928587.1 41150889.1 78940012.3 51687140.7 40877942 45360534.8 61407664.9 71592929.2 40442175.6 41653473.9 43172426.8 29596001.7 37232682 69284165.2 78344778.2 40416906.5 24308183.4 40900404.3 39060045.8 38461927.9 64817391.6 51974566.4 44598448.3 52185290 45443870.3 40948906.3 51097721.8 54977705.6 56103631.1 46798896.3 62429277.9 39711055.2 44441461.2 43835213.3 46284472.4 49748356.8 62473660.5 45241190.2 39733665.9 26457800.4 27450660.1 36908554.8 31998013.5 30566847.8 47348870 63640029.2 50731542.9 57491656.1 61997238.9 50948282.9 54496718.8 52746571.5 34815956.4 39249234.1 72964986 45608789.1 46269463.8 45057719.9 50729496.6 77982600.2 41637895.5 53011210.8 32298745.9 59423782.1 34142293.6 33991632.6 50558856 63495286.7 48279097 43589144.6 42953791.3 51933494.4 77789712.6 46968553 42171285.9 45512443.4 25513049 42455347.6 60343737.9 44301507 48345978.5 47625223.9 32512179.7 48918832.4 28942612.2 28783919.5 28672200.1 29721552.7 35518137.9 115.0632_38.1 C00791 Creatinine;1-Methylglycocyamidine M_[+2] Unique InChIKey=DDRJAANPRJIHGJ-UHFFFAOYSA-N 115.0632 38.1 1 115.0696_38.9 132139958.2 149486806.4 141402257.4 144310258.9 159643544.8 276691243.7 147760564 151836074.9 245284183.2 256023896.6 167456784.8 199677126.7 172139979.6 241650198.7 189049352.5 141737420.5 177667856.1 196230409 333010676.5 158087923.1 189551623.3 289823327.5 150014528.8 170168741.3 217509439.3 142777145 145179004.3 360496053.9 296591661.1 193276652.5 194707064.1 158950446.8 192803873.2 172281499 304093255.6 185451610 186941400.6 218016906.5 203439457.9 189738036 208912037.4 200507166.7 197412133.6 147381448.6 221944657.1 254169060.5 130792405.2 173536194.8 142926184.1 143825902.6 137636492.3 173618738.5 171724837.7 172769502.9 189809166 197875695.1 208892089.8 277851227 187765233.3 246508235.8 264114916.7 257690239 231677679.7 174161066.9 264937633 167195357.2 201545191.8 124294757.8 176245617.3 233667427 210942635.3 186486621.5 233881096.7 181704651.3 155835820.7 157432967.6 164551915.3 266625535.1 264217027.8 117506992.4 214052722.7 138711392.6 309161231.2 90453943.5 207699880.5 176286841.7 178007807.4 185488470.8 248067995.5 162900290.9 171688273.1 198382434.4 147099397.6 161847048.6 101637427.3 270033234.5 197111328.9 131965749.4 135147380.5 127148124.3 135854191.1 139675012.8 134950372.9 263295954.2 201306727.7 183491395.1 234204700.6 244198023.6 166360694.4 260256230.2 324820992.1 162473898.2 310151325.5 200155739.6 167908446.9 273432851 260018939.4 182845254.2 252779157.7 148456631 178563494.3 238971012 189448205.9 132245805.1 179506386.6 109379936.8 288249696.5 172790914.1 132290986.6 228396851.5 175842660 218844874.4 219675604.3 202080515 174751689.6 226746799.6 202088368.3 67965311.2 148873708.6 162536923.1 229386288 269374874.4 160446190 167523383 213422135.8 138500040.2 161201835.2 165463151.9 177223340 142404600.2 242270587.9 95744864 254012261.1 209082241.5 189555490.6 175651792.9 134969145 188752287.7 182995781.9 174185457.1 329419460.2 221992440.7 169832530.6 197177889 265238003.4 305422423.7 164797076.8 178203361.6 184371921.8 125950475.8 164323567.1 284674237.9 333929231 169370255.3 103285061.1 176866503.5 165156704 158929608.8 280922951 215729049.1 187743572.3 216993516.2 195338797.7 176961188.1 218603180.9 233156246.3 249786728.2 204887402.1 258524824.2 165101841.5 203753008.4 181909515.7 193889883.6 209683654.8 264707139 193860438.5 165599776.5 109441673.7 123444469.8 149030547.2 131729267.8 131977463.5 204110970.8 261399677.1 210106623.5 237810069.8 253268796.8 219087911.9 229378126.3 220246491.3 143363330.7 168622755.6 306535791.8 198478416.3 197991654.2 185533199.4 217320873.1 324738771.4 179332337.5 223033700.5 138427210.2 245578864.5 148924460 141011545.8 208451303.2 278235606.9 205205929.6 188493907.8 191329558.8 223208875.5 339101605 198491429.2 185253833.3 183827269.7 109045101.2 187613134.9 267790150.2 201391876.4 210422636.7 200404458.8 143651837.1 208829539.3 128935534.5 125401285.1 116528525.5 125338387.7 147480278 115.0696_38.9 C00791 Creatinine;1-Methylglycocyamidine M_[+2] Unique InChIKey=DDRJAANPRJIHGJ-UHFFFAOYSA-N 115.0696 38.9 1 115.0726_33.2 5832726.9 3370898.8 3157092.3 2605166.3 4762143.3 7205003.6 4752096.4 4435765.6 5474996.8 5940276.1 13351357.4 5093611.6 5360767.7 6034764.1 3499445.6 2859002.7 4173813.2 5853855.2 9084146.5 4341688.8 5067045.8 7770874.8 6403554.4 4443844.4 5992690.1 2774613.1 5242331.9 7514430.3 8353447.9 5216538.6 5551291.1 3776142.2 4453701 3900336.9 6683788.1 5091562.5 4842335.9 5594533.4 5052995.9 4141238.7 4594589.2 5182563.3 5029978.5 4346151.4 5734615.9 6022219.7 3764911.7 4188286.3 3797895.5 5034280 5008590.8 6449550.2 3052386.6 3804226.6 4577834 4923175 4931791.6 6870632.2 3731399.8 5829228.1 6150616.3 6543695.3 6602924.2 4183193.2 7133137.6 5862229.3 6386881.4 4354994.5 3725758.1 6461057.5 6253518.1 6118419.2 5353533.4 6225498.9 2912806.6 5620614.3 5615807.3 8087201.1 5220254.7 4858156.4 5991774.5 5348670.1 6659330.6 145173.7 6243987.3 4675725.9 6355073.7 4937126.5 4202794.6 5984186.3 7099998.6 6036933.5 4964633.2 6967227.6 6435067.1 2642529.6 7942661.7 1999310.6 174268.4 1973242.5 5175141.4 1013841.8 2127652.6 4705432.5 1269879.3 2360045 6870541.5 7095908.7 5092608.5 7032144.3 7576361.9 6101094.1 6910929.1 6258306.1 4755186.9 7182398.1 6416320.6 5579184.6 6809301.3 4941565.2 4427413.8 6065662.6 5588941.5 3657335.3 5102152.7 6956947.8 5721976.7 5229779.6 3694668.7 5353777.9 4837525.4 5541254.6 4924495.2 5175880 4339894.6 5254553.7 5366626.2 0 4062766.6 3631989.4 5868364.7 6571756.3 5624314.3 5314288.7 11695184.6 2432479.4 4071748.2 3680494 3402061.8 4177146.4 3915449.3 2805893.6 6177475 5792280.2 4013027.1 4263907 3095723.8 4246723.9 5544728.8 3654033.8 9022461.2 4857191.3 7931912.8 4958657.6 6458661.3 5994200.2 6949239.1 4217616.6 5781137.9 2979366.6 5653215.9 8130713.8 8536312.7 3294790.8 9899505.4 3951320.8 3473367 3632664 6818009.1 6489282.6 5129358.8 5472088.8 4607268.9 3460165.1 4708286.6 5456062.1 6468974 6077797.4 6731508.2 3990973.5 5235922 5937268.9 5374083.6 5948406.1 9417598.6 4491326.8 3621232.7 2695895.7 4146988.2 2755230.5 3187511.6 4638396.4 4347297.4 5963857 5216052.3 5996307.7 5187558.3 5286511.3 7711867.2 5177919.7 4412454.9 3009786.8 6841993 5695520.2 3840433.5 4591820 4803917.1 7659008.7 4344752 5374263 4832113.6 7269035.4 5086863.2 5164724.5 6049655.4 7990344.5 8823530.5 7158130.7 4793026.7 6599130.7 8055444 6515750.3 4121495 3916641.4 2944145.5 5731314.2 6815232.6 4307940.9 8337133.6 5027978.5 7099517.6 345610.6 3187701 4317208.4 2910864 6835135.2 6781312 115.0726_33.2 C00469;C11086;C11144 Ethanol;Ethyl alcohol;Methylcarbinol;Molinate;Ordram;Dimethyl ether;Methoxymethane;DME 2M+Na;M+ACN+2H;2M+Na Multiple InChIKey=LFQSCWFLJHTTHZ-UHFFFAOYSA-N;NA;NA 115.0726 33.2 4;4;4 115.0754_108.4 3831285.4 750561.2 1009432.1 667574.4 1876140.5 1765864.5 1881157.9 1131125.5 1657197.8 2492494.8 2044888.1 1942143.4 1962508.3 1574612.2 2299532.9 1385808.5 1659352.7 1590175.8 2467758.9 1501025.2 1498874.7 1571031.8 1377182 1578818.2 1891597.3 1692220.6 652135.3 2091302 1808630 1240901.9 1121937 1745783 1321286 1762041.4 1323263 1946252 2131143.4 1670270 1973184.2 2122381.6 2024522.9 2097015.2 1789903.5 1964881.9 2713617.1 2240430.9 1846161.7 1500424 816688.6 1711656.6 901330.9 2383376.3 2241835.9 1788248.5 1697492.7 1582130.9 1884751.5 2337272.6 1083157.9 1754494.2 2147408.6 1326377.4 1307256.8 1174053.1 631275.1 865895.8 2166366.5 2352659.7 1044877.7 1955975.5 1034297.7 2315686.1 1303082.1 1783108 2204753.6 2011187.4 1834952.6 875545.5 1977333.1 2204521.2 1913634.3 1781764.4 2219263 2657074.4 1745402 539435.3 1822109.5 1873814 1274088.2 2404187.6 1610593.1 2291809.7 2372376.8 2197934.7 1833028.2 1201592.7 1853145.3 1262766.4 426812.2 1806355.2 2014626.5 1058166.3 610447 1820600.3 1356573.3 2129901.3 2588442 1849434 1975726.3 2558248.8 1768363.2 2335407.7 2420242.8 1949671.5 2165303.9 2495555.8 1642736 2226299.7 1369161.3 1092275.7 734007.7 1456373.6 1457412.6 1120272.4 1551103.4 1791302.2 838998.8 945892.9 1919341 1305076.1 2193785.8 1911305.2 1804887.4 2575867.8 1651614.5 1711380.1 2135805.8 1046477.7 1014658.5 691724.8 1973989 1973499.6 1375214.1 1432480 1249854.5 1755497.1 876682 1566341 2421542.1 830355 1216179.1 392137 1589998.8 1135192.9 1432504.9 1477960.6 2093185.2 1493033.2 1568021.2 1643804.2 1528095.7 1743170.9 1589063.8 1653042.5 1610051.3 943406.7 1678559.9 1777130.2 1459801.5 1431034.4 1713891.1 2556264.9 1916817.1 1798033.1 2132002 1750211.1 1717354.4 2112584.9 1336483.5 1328800.1 609271 2647270.5 2531204.9 1374194.9 1210038.4 2816077.1 1774831.3 2351354.2 2355915.6 2359330.8 1884806.3 1412573.3 1885119.3 2786728.4 2356454.7 2126947.9 790647.6 1305777.9 1258245.2 1381599.8 374110.7 1355638.9 1816338.2 1932495.5 1987847.8 1625266.3 2135959.1 2131223.2 2164406 1177529.1 1747773.4 2432290.6 1981909.3 1771560.8 1690049.2 1707961.5 2029060.2 2422225.9 2604717.6 1786056.2 1723229.2 1944715.6 1189930.1 377147.4 2236134.1 2364560.6 2510642.1 1832877.2 2247455.4 1344693.5 2127049.8 1460585.2 2165488.8 2231271.7 1104245.1 1410998.6 1407717.9 1597874.1 2227109.1 2164950 2249712.9 2418744.4 1107671.1 1283174 1102448.4 537774.4 2509253.5 115.0754_108.4 C01147;C01880;C03228 2-Hydroxycyclohexan-1-one;2-Hydroxycyclohexanone;Adipoin;epsilon-Caprolactone;6-Hexanolide;1-Oxa-2-oxocycloheptane;2-Oxepanone;Hexano-6-lactone;3-Hydroxycyclohexanone M+H;M+H;M+H Multiple NA;NA;NA 115.0754 108.4 3;3;3 115.0754_212.8 4415985.6 2701576.1 2598410.7 1938753.8 1799447.4 1686357.9 2242229.8 1013471.8 1688303.5 1490374.5 770506.8 2038207.2 2682433.4 1170391.2 1164602.7 1950742.6 1675448.7 2473291.7 1752752.7 1772563.7 1554394.1 1662488.4 1788658.5 2465599.5 616863.1 1070736.4 1632679.9 2118738.1 1033826.8 1153639.3 1087989.9 2581144.3 1617036.3 1970880.2 1917729.7 1887629.3 1731555.7 1095394.1 4354117.6 2616152.1 3508285.2 1309327.4 2784772.4 2250159.5 2970595.6 2507369.1 2179361.8 1704650.6 2958142.3 2855435.5 2532932 2943932.7 3082754.2 3526793.1 2761868.9 985259.7 2708865.1 1078807.9 1568599.8 2480323.2 2143192 807441.6 1899683.7 832060.2 1294918.2 1940294.4 545122.5 3149489.3 1959841.1 1776838.7 1822130.7 1591968.1 1569638.1 2370803.3 3173537.9 2817766.7 2363922.2 1842421.3 2273429.4 1712353 2254245.5 1365014.2 1074044.3 1607198.2 1525293.7 1321837.9 1952414 2445298.1 1030981.2 1583023.6 918516.6 2553604 3487428.9 1231477.4 1820555.5 1295338.9 1203375.4 2314425.1 3170712.6 3340138.6 2855106.2 4029463 2899702.2 1961628.5 1383661.9 2061744 2022756.5 1910505.5 3991571.7 1568375.8 1091052.1 2444068.1 1494486 2332041.4 1362096.8 690291.4 1017537.1 1908202 2156137.4 1960988.8 1310459.1 1954303 1018276.5 1970848.4 846902.3 1770918.2 2513491.7 1294298 1647871.1 1028924.9 2220069.9 1839534.1 2133830.1 704312.2 1766716.8 2155529.2 2042139.1 2435509.2 3459746.2 1745266 2337219.9 2209969 834218.9 1737249.9 1417997.8 1733742.3 3586205.6 1805217.4 2297318.8 2897797.1 2775436.5 2146520.7 1315226.1 529189.1 1739619.3 1237235.3 1397284.1 2200301.2 1252962.1 1424654.7 1457468.4 1288508.6 1021652.8 1544488.2 2631816 1825960 1345155.6 1587045.9 472051.7 1264378 1442163.9 2971748.4 2395613.7 1775012.6 1857666.1 1783640.7 877326.4 4011338.2 1572372.4 2351099.8 1931583.7 1899997.4 3060685.7 2068425.9 2416405.6 1376836 2296518.1 3291434.7 1652301.7 2802455.3 1340457.1 1931622.4 3643542.8 1810007.5 2325048.4 1553416.2 2989339.1 1327910.8 3417690.8 2779908.4 1968902.6 1535263 1893739.4 1849510.4 459491.3 1218181.2 1126052 2262665.9 1024664.1 1873162.5 1511717.1 1643078 2558834 3153768.3 2207099 2194655.8 3740067.6 2017459.2 2021354.1 2046706.2 2874090.7 2467900.9 4056242.9 1845854.8 1139621.9 2818848 1229682.2 2512196.1 2027809.1 1025969.8 1395850.7 3723159.9 2250538.9 840764.2 1500267.3 1612099.1 2304453.6 2478013.9 978652.2 1726222.2 1286150.4 2422062.7 1871450.2 1350049.2 2013955.4 3349234.4 3124577.5 115.0754_212.8 C01147;C01880;C03228 2-Hydroxycyclohexan-1-one;2-Hydroxycyclohexanone;Adipoin;epsilon-Caprolactone;6-Hexanolide;1-Oxa-2-oxocycloheptane;2-Oxepanone;Hexano-6-lactone;3-Hydroxycyclohexanone M+H;M+H;M+H Multiple NA;NA;NA 115.0754 212.8 3;3;3 115.0866_85.5 68664460.3 104843504.3 37173717 43997173.6 59114800.4 46506640.8 57355899 25273548.8 60194198.8 36664651.4 51940171.8 44365003.3 29275668.5 35447622.4 27956602.8 22334924.8 37033584.9 60317246.9 71487993 47067409 57824266.6 64981230.9 49986578.6 32991627.3 56853428.3 39822809.5 43927203.1 134008926.9 102705860.4 56632783 33815535 40425657.5 42845681.2 40363041.2 33105518.6 43013236.6 30838318 37372135.5 44239600 40952936 23876790.1 41228591.7 28529998 37834566.7 34587123.6 58185980.5 42264418.5 38380187.2 33506621.9 29159067.2 120745490 135348074 80681716 71219169.9 24425383.2 30348823.7 38437564.1 40654779 27334977.9 53646396.7 73553625.1 87578403.1 35475976.5 25973261.3 76173072.5 67724033.6 49410126.9 45082409.4 39735776.4 48460231.6 58491262.1 49441068.9 55970419.7 60374532.8 62118065.2 61591659.5 30461779 82250107.3 50223646.6 73902199.9 49270353.5 98269599.5 61503088 20825835.3 32598716.8 34913642 31422443.2 26590760.5 46066208.4 28951792.5 44337066.4 30402964.1 72005979 35092286.8 17731323.9 37087013.4 52876544.1 31806150.1 32846028.1 96139566.2 101015773.4 52815423.7 40964833.5 37688792.8 52918613.8 44898161.7 51662397.5 45849820.8 38538593.6 77405861.7 40926434.3 56073215.2 45660485 56744363.5 57403644.3 69130253.4 33703286 27532202.4 40184867.5 35000947 36359845.1 34863435.5 37693375.1 36639274.5 33417472.7 51645242.2 66873482 40862312.1 36784272.8 54125512.6 35491777.6 51239560.7 37448962.9 51652423.5 35130560.1 47739238.8 40311270.1 48921486.5 39679034.6 34019325.9 35131041.3 85793284.5 47921035.6 27402648.3 39646056.1 91401746.1 58977480.4 57260082.6 178389407 109554142.7 80760006.8 11633664.4 33251045.7 24726751.7 50134486.3 18958901.9 23366798.3 35072082 32835686.7 46136051.1 49985127.9 64657687.9 25863411 29202962.8 31117581.4 43128509 43226748.6 30908061.1 45683970.6 41174955 39349484.6 44217538.8 47804873.2 100284739.6 20747955.3 28410717.9 48141442.6 71323961.2 40864896.4 76216971.9 66450861.3 39573108.4 29397746.8 33216320 69359553.7 42433612 49080084.6 41569658.9 59499845.8 32368767.1 48959671.5 43447631.8 42889105.6 77262041.5 48127985.2 52918695.6 50820561.2 31409770.6 131849223.9 100460258.2 32131152.9 42121116.9 55205524.2 20252024.7 57368721.3 50933140.7 80372492 55666005.1 40495222 28582688.1 92769125.7 79511864.9 71580096.5 60479163.2 58376810.6 59323179.4 52898060.1 36941859.2 26437056.8 55596039.8 88534088.2 85494082.2 43672239.8 59892696.2 26238107.8 79367129.6 53649762.5 50693040.8 16991609.5 60447724.6 31492305.7 83661144.4 24521183.2 10617613.4 80007004.8 22426058.7 31754234.1 69874178.1 23036737.3 28780515.3 43027584.8 29501417.9 48960776.5 19613806.3 16910558.4 55439802 33127640.8 115.0866_85.5 C19284;C19781 N-Nitrosopiperidine;L-Prolinamide;(S)-Pyrrolidine-2-carboxamide M+H;M+H Multiple NA;NA 115.0866 85.5 2;2 115.0884_32.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 432172.7 0 271769.4 0 1683291.3 0 0 1119736.4 0 490876.4 0 0 0 0 0 0 0 0 1587831.9 0 0 1313978.3 1188693.7 0 749098.6 378925.8 592823 4368167 1025049 1253431.5 439008.5 712733.8 672632 787883.1 0 0 0 0 0 0 0 0 546778.5 0 744867.7 0 0 0 527554 1150589.7 0 0 0 549779.5 1266744.7 0 1429333.2 0 0 907107 0 0 719807.6 0 0 0 0 0 0 782794.6 0 722412.3 737666.8 611367.3 873907.4 672013 5643855.6 1412238.7 1142788.7 1762005.7 766570 830529.3 952921.6 0 0 0 0 0 0 0 371656.1 502495.1 373730.8 2363789.1 627240 0 1812985 0 581237 0 1226970 777935.6 1187711.5 971896 1515980.6 750510.8 794908.5 1459591.1 902631.6 0 1622106.5 1052786.8 0 1646590.6 1352683.2 0 492643.6 812756.5 4738368.5 0 753506.8 0 212606.7 0 0 1256821.8 348789.6 0 1165236.9 305926.1 1550078.6 0 0 0 0 0 0 0 1251202.4 952826.3 0 607229.5 797101.9 626964.9 471208.5 715500.3 435720.3 963710.2 450458.4 928576 898919.7 0 662202 608606.8 0 5313829.8 853342.6 733125.6 1336157.2 0 2263467 1206521.6 649281.8 0 657544.2 4289349.7 0 836188.2 731037.9 1010045.8 843364.5 891193.8 951947.1 979562.4 718900.8 585594.7 959446.4 613036.4 0 710003 1067297.6 0 0 0 0 0 0 0 0 0 0 0 0 542024.8 692860.4 1706022.9 0 1381722.3 5672583.4 0 643467.3 1516326.2 1896341 681735.5 716504.8 508086.8 0 0 0 0 879068.9 837097.6 0 750112 985912.7 644905.3 731651.1 0 719175.4 1291373.5 0 650516.8 1008453.8 838780.2 727701.9 0 1259283.2 1154107.9 0 0 0 0 0 115.0884_32.2 C04469;C07245 (-)-2-(4-Isobutylphenyl)propionitrile;Selegiline M+ACN+2H;M+ACN+2H Multiple NA;InChIKey=MEZLKOACVSPNER-UHFFFAOYSA-N 115.0884 32.2 4;4 115.0947_30.2 5283768.1 8455944.8 6243646.4 7714871.5 8981835.9 8366197 9411752.7 10142907.4 9991959 11889866.5 14261773.5 10860146.2 11351879.7 13230388.4 16237234.5 11608871.7 13650455.8 16094340.7 17273858.2 17377334.2 14172231.7 15806968.2 17305239.2 18727653.6 14999487.1 11245736.2 11592709 18733914.9 15118633.1 16394756.2 17271500.1 14244719.5 34163340.1 17220638 16293819.4 31981863.8 27702758.1 20945977.3 20578148.9 20507797.1 21551002.2 21180222.7 26972263.7 20024041.7 20441550.8 24647516.1 21476419.1 22571071.8 12154503.5 13532369.1 21771482 4975741.7 8281471.4 4468890.3 13257824.2 12386550.4 13873413.2 12592930.8 20111029.7 11620688.2 13357083.1 16081266 12837762.8 13389192.7 13571234.7 13436067.7 12512697.5 16572643.9 34811616.3 15637053.3 14781988.1 16759906.2 14830080.1 22311917 6880209.1 6651916 21232935.2 20699283.4 18800307.7 17574887.7 17296261.4 18070109.1 15748238.7 19946492.8 19031596.8 18905721.3 19428453.1 18725290.6 24226328.7 19147212.3 26661446.6 24426786.8 27578675.1 15364961.1 22459179.6 23411783.9 24749451.6 6263093.7 6855997.2 15396529.6 13570152.8 7389331.1 7357305.7 15375500.2 16536020.8 17260324.5 14923956.4 24706347.5 17324129.5 18279913.3 22479841.5 18614817.5 16983968 19624582.3 25292788.6 20476232.3 26272848.7 25706550.4 29192068 20604446.3 19924790 26137153.9 18882999.7 9024738 26586007.7 24581658.1 19751067.1 28251167.8 28239741.4 11424648.3 16861370.6 22760969.8 16018429.2 15989848 18255623.7 27631579.7 13609553.1 3670869.9 16727457.3 13690832.6 15423343.3 18904151 13001841.4 15479759.8 15369150.9 14288303 6839269.8 6887678.1 10987058.6 6625612.6 621166.9 5337374.9 12185459.8 20611311.2 10610622.2 12702952.3 15701111.9 14411665.5 13438684.5 14483977.7 13865380.9 12803778.5 12635096.9 19786822.2 27443636.4 13443423.2 20247722 16235776.3 18235682.5 14755221.7 21817518.5 16107649.8 20080386.7 5609995.1 6061247.6 25535285.4 18886028.3 17564447.2 18044177.6 22795784.4 19644961.8 18037920.4 21244173.9 19638920.1 24080923.3 19718811.8 27293913.1 24109931.8 19344112 15813587.9 26611370.4 17210478.2 15805506.1 17300266.7 26458605.2 20287072 14028034.3 7093758.8 20223894.5 10503469.1 6427118.9 5124198.9 11930900.3 7915447.7 16096729.4 14165208.2 11744622.8 16529851.2 16615362.3 17101686.3 20239037.8 19874485.6 15330626.4 15982712.6 16729382 18054561.7 30702029.1 17844523.7 18633197.7 16067937.4 14884339.2 17783890.7 7350332.7 11288780.4 20772465.3 22278641.9 17911282.9 20551257 24401423.7 19367882.6 19988030.9 23065047.1 23362971.7 30909454.5 8607495.9 19837657.2 27111267.5 26360788.2 21292470 13553449.9 27729044.9 14264971.8 12481717.8 6474723.7 7269926.3 11880515.5 17194364.9 115.0947_30.2 C06593 epsilon-Caprolactam M_[+2] Unique NA 115.0947 30.2 2 115.5164_284 1932213.7 1187856.6 721934.6 280663.1 1674932.8 2262557.4 2244493.4 2004890.2 2552586.5 1713047.6 1894018.3 2992262 1972362.6 2491394.9 2060726.2 2367758.6 1137141 987738 1463621.5 3232980.5 3113233.4 1657395.4 2181205.7 1291716.6 1680402 843154.3 555492.6 1844765.4 2357750.6 1406820.7 2307114.3 1867005.5 1224823.1 1898617.2 1726643.2 2114300 2329528.8 2295103.1 944936.6 2031452.3 2577802.2 1555561.4 1779852.7 2504688.3 1643822.7 2111859.1 1260843.4 1228010.2 206999 1002748.4 0 452570.9 0 0 1052654.8 604846.7 2190953.4 3250072.5 2622596.9 2056604.8 1370361.2 1865076.9 2106004.9 2391615.1 2643774.8 2141639.8 1957369 2515038.9 2221403.5 1554973.6 1383449.3 2019826.2 1994214.1 1853018.5 651967.9 0 756595.2 1619616.6 1120735.4 1861286.9 1407187.7 2573429 2655283.2 2582164.4 1532303.7 1498899.3 1349168.8 1509446.3 1340128.4 1007320 2345564.7 1825382.4 2074477.4 1966294.8 1502362.9 1444176.3 2860997.2 0 538912.9 730054.5 562131.5 1123100.3 369568.5 1258586.8 1030866.6 1601793.3 1574902 2374585.6 2736985.3 2207075.2 1817521.2 1826010.6 2127195.6 2406246.3 1765541.5 1985974.9 2099867.4 2231451.3 2573314.4 2629164.8 1197496.5 3347741 2655543.8 0 950461.2 1640864.7 1844160.6 1289456.5 1451209.3 3061685 1370214.9 1749415.9 1983369.6 1058204.5 1956222.4 2368803.1 1028919.8 2189963.5 1405675.7 1641185.1 2327034 1197355.4 759240.6 1692211.9 1490449.7 2676523.7 1187550.3 739105.1 0 0 0 0 1778627.4 1671683.8 2139636.4 2020183.1 2054161.3 2124016.7 1172018.3 1575349.8 1914757 2138440.5 2086210.8 2561372.4 1752119 2845043.6 898585.1 2185399.2 1377668.6 1216303.2 524242.4 2140338.7 3074063.2 745864.4 0 940994.5 2272695.1 1346715.4 1674650.8 1319988.4 1651358.5 1344934.3 3113163.3 2539762.2 2557131.5 2399504.6 2525019 1016866.2 2955903.4 1097577.8 1353573.7 2080672.7 1476036.1 1500181.7 2577452.4 2376508.3 774121.3 1199808.8 564765 643335.2 1343938.9 839581.6 1148723.3 1736580.1 2488000.1 2931391.8 1910934.3 1449947.7 2484093.2 1162211.5 2191235.9 2513011.9 2623611.2 2075613.1 2468274.3 1946814.8 1258029.7 2378766.5 2186379.3 2600400.2 2046528.7 3053543.3 931736.5 732178.4 866486 2359619.6 2282515 1828268.6 1140052.9 487936.9 2069754.6 1108852.7 2176483.3 2463216.9 1817783 2420829.1 1696968.1 1087173.4 1922909.9 1146209.6 1201390.5 996278.5 2410728.6 0 944666.4 910884.7 1095872.1 115.5164_284 - - - - - 115.5164 284 4 115.5165_110.3 438070.7 1188505 3567564.5 2002957.4 1221847.5 1013367 1186704.7 718765.1 835934.8 404563.2 672162.4 688118.1 681862.2 687398.1 924002.5 731652.4 792955.1 737914.1 1105340.1 1257258.8 1138834.5 728349.8 911368 830901.6 1138814.2 0 0 594253.4 605725.1 352496.7 458909 899395.1 635289 648629.1 863890.6 706717.6 1064051.1 1091574.4 908920.6 625995.6 848117.1 710131.9 700150.2 816914.1 868996.6 723168.4 688289.3 879963.5 0 245822.7 0 0 0 0 2428445.1 666805.3 700454.8 1204748.2 208728.3 1011381.4 287418 1233161.3 310128.7 1190360.1 485103.4 578190 551585.1 1120325.5 483796.8 494019.8 543715.8 799663 1110092.2 889412.4 0 0 221807.4 1953618.6 1001541.6 828732.9 293746.5 1672924.6 1821089.3 613198.6 328462.4 579201.6 578465.8 622724 670367.3 665707.3 549353 989006.9 749016.2 1036315.1 900705.4 1017870 1410643 0 0 0 0 0 555950.5 1813780.3 2915881.3 980340.9 297594.3 260520.2 446899 308251.6 294258.8 459804.2 703403.3 593746.7 627196.7 641537.4 514786.2 614565 578227.5 793820.8 624465.3 1025548.1 1069605 0 1368636.4 409676.5 819520.4 716043.2 1015480.4 1022933.5 725913.9 988085.3 1075303.5 1170407.5 1133311 885942.6 1227762.9 2108918.2 1239917.7 936821.3 1428183.3 1221742.7 908850.7 1209697.8 1213179.9 1062051.6 654657.8 0 0 0 0 0 49636.5 86954.4 703682.6 338685 367643.1 690818.9 726413.2 1064606.4 1490632.2 1022881.3 591362.2 1096747.3 1086228.6 691095.1 1201742.3 1700508.9 1240419.1 700487.7 926060.3 1189016.4 1324635.5 0 0 253535.6 387976.5 488454.4 802555.1 688737.7 846444.5 938158.1 1732678.3 1149903.3 1599426.3 1232456.2 1067833.8 1394768.6 1145558.6 1295577.9 991019.3 1598212.7 1891185.3 1601106.5 1845124.4 1361104.4 0 939346.9 0 0 0 269691.1 952614.8 479702.6 473835.3 831841.3 1038671.3 470471.7 842097.8 441942.6 519552.1 728332.5 1357534.2 499622.1 497119 832960.2 1050789.7 597929.8 354182 761647.8 914284.2 888246.7 0 195206 539680.7 206166.6 275775.6 507159 768984 1480987.2 1240985.1 729043.3 1408431.2 1164557.4 2250130.6 1590526.4 1964228.2 1359491 1355849.4 1362576.5 1472188.4 1381635.2 1070663.6 0 1816662.1 0 1021301.1 115.5165_110.3 - - - - - 115.5165 110.3 4 115.5571_201.9 1140472.7 1912733.6 1566670.7 774678.6 576208.4 1078720.8 731257.1 787121.4 629133.6 876174.1 1043011.7 1247050.1 677401.3 661975.9 1281507.3 809963 1218955.9 965437.6 617551.6 859976.7 1284431.9 715503.1 1022405 1074629.2 1282161.7 2584446.2 3336979.5 1083336.2 1174482.9 720236.9 496507.8 1036248.2 578130.9 534022.7 452676.3 905893.8 853443.3 509956.8 828087.7 1025146.1 1222661.3 683256 1096379.1 864686.1 696204.7 1121503.3 763656.8 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19261242.1 15210092.2 11960611.4 11982609.6 15735404.4 16497189.3 16944827.7 4418873.2 3638127.3 4694481.2 2136130.4 3363330.9 3726643.9 19055993.8 18533975.4 16489896.5 17951294 13435879.2 10241816.2 15447699.6 18207091.7 14842297.6 22201146.3 11864710.1 15884363.5 12905191.6 15209678.8 13592099.7 14114436.8 13554276.6 11356188.1 13527603.5 15608685.5 4198038.4 12941338.2 15045374.3 16330626.3 13859506.3 13421748.1 14140588.3 13745436.4 9757628.1 14024590.9 13660190.7 12369053.4 9278372.1 14161448.5 20095360.8 20864269.1 14321548.3 14287768 14154539.7 13270391.2 15141971 14218265 16762578.3 10663735.4 5041939.2 2702423.8 993778 8660079.8 9044365.5 20642150.2 14734509.7 23702940.3 13352395.5 13930055.6 12687694.4 22246357.8 18301664.5 13689506.7 14802327.6 16211597.4 13636144.5 14924629.3 17927337.9 15397449.6 12834833.1 10044722.3 13418325.1 11762042 12759844.1 16500303.5 7076141.6 7307370.7 11671709.7 13167743.1 17709244.9 13386529.3 12358049.3 9243237 13034607.3 12523083.2 15657095.5 13980447.5 12198626.9 16876520.4 17679518.2 15091909.6 13446465.2 13735030.6 12859054 9825795.4 15053146.9 14375689.7 15131764.7 4184410.7 8166800.6 1416314.7 5275162.3 3314406 1884632.6 12426849.9 16961757.3 13333511.1 13597786 14493242.6 15165044.4 9102128.4 9763188.9 11607587.4 15687778.3 8298792.8 16195923.3 16194416.1 17097465.6 12641232.1 15786199.9 16257783.6 15801000.2 13917447.2 16932236.1 3641544.3 2638507.7 12742568 15697456.2 9829610.9 16162289.7 16051027.8 16455073.5 17775453.9 17320194.5 16148639 16731982.7 9627819.2 15309661.5 13620720.3 14612415.2 15268587 15093514.2 10420157.6 18054839.5 16328290.3 13048370.6 9106600.4 3197869.8 15609389 115.9641_289.7 - - - - - 115.9641 289.7 4 116.0019_112.9 14085194.3 52006179.9 51411575.3 53154886.6 18535710.1 23853735.5 24493172.2 29370631.7 21863721.4 23607570.2 22024849.7 23631006.2 26711897.6 22955443.8 22914603 21610608.4 20984889.9 22689442.1 20041019.4 22199436.1 19542765.6 21177561.7 19245628.5 21274252 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20312856 20464168.2 21056234.6 20583920.5 20349521.8 20047477.8 40661416.6 20215752.1 19683257 22993422.4 20889778.3 21078378.8 21510714.4 19973887 20124378.6 22283003.3 20320053 20856311.9 19570209.1 20006511.3 25642212.5 21067561 20600198.2 20642603.6 20258741.2 21192863.2 21301543.1 21008481 18937802.8 36244397.4 39324393.2 64482514.2 39484861.7 56752989.8 27573645.3 24166398.2 23656933.6 19322859.1 25877508.9 25754562.1 23913230.3 22914010 18562838.1 22811057.2 20549643.1 22721269.5 21191586.5 20990811 19169119.4 20226344.1 22657393.5 21568290.8 19713513.4 23477195.7 19587186.1 22268757.6 58172292.3 28091393.8 22267131.5 22775784.6 20570867.4 19591934.5 19378996.3 20845847.2 21331989.5 19241495.8 20840322.6 21507370.9 20959119.7 21863392.8 19801432.9 18373953.5 17909014.8 19552314.9 20277804.3 20084702.6 19266043.3 18007073.7 19458354.1 33023590.6 26548896.4 53893982 53189729.1 41244527.9 39603284.6 17130780.3 17522270.8 18831176 20079667.5 17417914.8 16947336.1 17020165.7 16945366.2 16610447.7 17118969.6 18083756.5 18412607.4 18144141.5 18535675.7 19132787.6 18916027.2 19439996.7 20878864.7 20266816.1 21790240.8 57031867.2 46575253.9 22506840.3 21794250.6 23846560.3 21800967.7 22990660.6 20601511 20444252.5 21542358.3 21931840.2 21585744.4 27475176.1 23185324 20847238 22709366.5 24929877.5 22607242 23367556.4 24586616.3 25418836.3 44829725.2 33863399.3 39215968.8 25337847 116.0019_112.9 C06752;C18247 12-Dichloroethane;Ethylene dichloride;Glycol dichloride;Dutch liquid;11-Dichloroethane M+NH4;M+NH4 Multiple InChIKey=WSLDOOZREJYCGB-UHFFFAOYSA-N;NA 116.0019 112.9 2;2 116.0019_296.7 11264415.9 20422765.5 20594711.5 21536383.1 14393136.4 16569646.6 14936631.2 15307910.7 16659113.3 12188021.9 16376052.6 12568617.1 14361894.7 14700528.6 16293062.3 16882136.2 16746815.3 12632497.5 16844299.2 12413098.2 16819346.3 16881888.1 14423314.7 16597375.4 16520194 20373867.8 21016161.7 14245251.4 16300381.3 16670270.1 17137426.1 16989330.3 17798416.7 15452431.4 16664670.4 17736963.9 7712773 15003550.5 15048011.2 11837538.6 16515915.3 16546714.9 9897924.7 12572601.3 15244221.1 17854540.3 18067246.8 17581967.5 20569467 20497492.7 19741656.6 13095093.5 7260112.7 12187107.3 15864987.2 15801647.7 16532003.8 16472103.5 12363574.9 15512174.4 15277122.4 15214376.1 15616220.4 16442671.7 14717526 15533739.6 15598241.7 15571774.1 15131298 16816758.6 17028722.5 17569887.5 20433395.2 17160977.3 13597921.1 19406001.6 16792244.5 18573290.7 20141898.5 17304446.1 18160196.6 12930969.5 18375819.9 20489827.3 18838425.2 17767740.6 14961919.6 18155478.1 13047394.2 18464056.1 20225814.7 19443993.1 20678608.9 18253160.4 17006791.8 20009785.2 14561475.3 15522723.2 17563984.5 9968715.1 17977088.6 17530808.5 21061328.4 23827736.7 18172527.3 23439137.6 15715181.7 10743626.6 16882427.8 16402254.1 15665220.8 10695418.4 16081271.5 17502077.7 16055015.5 17433689.1 17734513.8 14527321.3 17212502.6 17822263.3 17750102.2 13850832.9 12365803.3 17341490.2 14744905.8 14424358.5 17749049 18786158.6 15983458.7 14442110.5 18325021.5 19609226.5 18452987.4 17765511.3 19602842.1 13351046 15533828.6 16260624.4 17603831.7 17352134.6 17190831.9 17420707.7 17139573.7 17742749.7 17711191 15985699.5 9267221.9 15986700.4 9443409.4 11323267.3 17004634.6 20919349.7 17991205.8 19821852.8 14545306.9 14806881.4 18575774.3 19117053.4 18612783.5 18357050.2 18513357.2 14547653.7 18265120.8 18876165.5 19299221.3 17080859.1 19038762.1 18412567.3 18061777.2 15149859.6 17461637.6 14908745.8 18347493.5 14449040.8 15734442.8 18678545 17132037.2 16100329.8 16788443.7 14000133.6 13377732.6 14074033.4 17780376 15963487.2 16896444.2 16935201.2 11053069.5 12001265.3 16151870.3 13130587.7 13193431.7 8529400.6 15816938.2 8336855 10051178.1 12880699.3 15737062.3 16239713.2 16501628.9 12802373.6 16567371.9 16777715 16460467.5 15729026.8 13470025.5 16536801.6 12875389.6 15998115.8 13809692 10847398.4 13752990 16299399.1 15957899.5 16644943.8 16771679.1 13288996.9 17183426.4 13682630.8 9904682 17310433.2 17034515.8 14634373.1 18399910 9899329.7 18873235.4 14531116.1 18840932.3 18924832.2 14758108.2 10764905.1 14747794.8 17935469.7 14556090.8 14506640.2 20489785.4 21490578.9 14604287.3 18636354 17405452.8 17263264 12828811.9 17298144.7 20683509.9 17733042 20741306 12267293.7 20295396.8 116.0019_296.7 - - - - - 116.0019 296.7 4 116.0149_290.5 7191582.1 2272417.3 1491635.7 620718.5 3928169.3 9391307.2 11885503 13425302.5 12941995 12535110.2 12132179.4 14272163.6 12761906.2 14149654.6 13351016.9 13071342.5 12955073.3 9271843.9 12664541 12918931.2 12534485.7 12870976.1 11260158.6 13919509.7 9035829.2 4932718.3 3687308.7 4403496.2 10068254.6 14093456.5 14007545.2 13049363.5 14477578.8 13900642.6 12109051.1 13595786.8 8628408 12943416.7 13043971.4 12574296 11593525 12092127.7 10040474 11491655.6 12243444.3 8983581.2 12056900.9 12467214.3 1258020.3 5426712.1 2986591.6 3989125 1635030 1716364.5 6416774.7 4840956.8 11182383.8 9554282 10809146.2 12686109.1 14344876.2 13803342.4 13659283.7 13712155.9 14681036.4 14169473.6 14687273.9 13036827.7 13595535.8 14178680.4 13194490.8 9780097.6 10140072 13027116.1 3274529.3 2554978.1 6874475.7 6523638.6 9339259.9 9914891 8263027.3 11111025.4 8062899.9 11946302.4 9900346.7 13660916 5942488.4 12939282.4 13590155.3 13348306.4 12791236.9 13314848.3 12219413 11779111.3 9448636 11554473.3 12437443.7 3447460.7 3886618 3461926.8 2642801.5 2691174.5 2973690.8 4633521.1 7012556.8 9445770.5 10138060.5 11376300.8 12249123.6 9531295.4 12088418.7 11754380.9 12571528.9 13877787 13537946.4 14093044.8 13412566.7 13672816.9 13209860.1 14578672.6 13799857.4 14159693.9 13762317.8 2246635.1 1480616 13697680.9 12739248.8 9293470 12883799.5 9439287.3 8219647.7 13302304.9 13167995.7 13229844.9 8889916.5 14359619.5 14023950.4 9045156.3 5572996.7 9088415.8 9458637.9 9745362.5 14389172.4 15064564.4 9361900.5 9325573.9 6652008.2 5136400.9 1703874.5 2110735.8 2218242.3 580115.1 6031789.9 12222223.9 11555704 13381104.2 13157127.3 13508644.5 12371029.4 13313317.7 12849914.9 14418628.3 12936130.9 13513521 9612452.3 4838996.7 8289968.2 13059895.7 14002468.6 9811708.2 10203663 12453736.4 10086301.9 2521172.1 2030868.2 5803701 9263926.1 13504172.4 13409875.4 9925135.1 13638993.2 11096166.1 13271053.5 13446287.7 13333242.4 13414986.6 13248242 13402080 11038646.2 14085161.6 13260674.6 9943344.5 10186905.4 14673876.9 13762503.4 9161396.8 5421910 5468996.4 3419776.5 3922184.9 3704581.1 3575824.9 5316642.3 10466421.3 13292678.5 14344519.9 14858433.4 9858832.7 13368601.9 13431573.6 9164165 13302488 10127526.2 10032830.3 13692500.7 12515100 13182147 13583965.2 13385471.5 13812622 13573711.1 13244004.9 2745954 3303041.7 6201916.6 10746983.3 8817241.2 13771000.7 13153371.5 9487751.6 13935972.6 9650373.1 14527670.7 14534294.4 6447371.2 13274762.5 13317126 12020653 4866968 12514836.8 12783174.9 12166639.4 12836898.9 1415312 5173487.3 3947190 5199324.2 116.0149_290.5 C04584;C05708 6-Imino-5-oxocyclohexa-13-dienecarboxylate;Selenomethionine Se-oxide M+H-2H2O;M+H+NH4 Multiple NA;NA 116.0149 290.5 4;4 116.0297_50 6108076.4 1916218.3 1967215.6 1953738.4 0 1375232.1 572655.7 2267936.2 0 3213350.3 2559608.7 1378038.7 5523634 2636883.3 2971518.4 619931.9 1035990.5 0 1320203.5 1975392.1 751865.8 1632399 1018908.1 1607369.4 1518469.3 2271156 1894753.9 1824387.3 2619522.3 754387.9 1491092.6 1763157.6 1189757.2 800943.4 1204404.8 1764274.7 1453376 1341955.9 3602702.8 5896668.5 0 0 0 1519618.8 2478564.9 1336866.7 3152050.6 3661192.4 1940313.3 1904981.7 1856859 2235103.5 2870948.5 2662272.6 1188914.9 982674.5 726790.1 3075912.5 652663.5 2567240.6 0 4692603.5 1111972.6 944703.3 848969.4 3809351.8 2089444.3 1973491.2 1201038.5 1929276.2 3729183.1 0 778022.8 1327560.8 2705577 2472977.9 0 1260966.7 892140.9 1179309.7 0 1066285.5 6176342.1 1549040.7 1228383.3 1933478 0 2330082.8 2243999.9 1506426.6 3249686.4 0 5597776.4 825440.1 1989136.3 1136548.7 1485262.9 2211039.1 1911326.1 1897242.9 1927854.5 2178972.5 1957547.7 1594235.4 1563071.2 1474065.6 3572836.1 773115.1 3352310.9 2082786.3 970776.1 1290185.3 1363984 1359771.7 0 0 1772524.4 1488511.7 1773155.5 1521514.7 1119193.5 973733 1437819.4 2327402.4 1592463.8 5936691.5 0 1503027.6 0 1490475.6 1778675.5 1459449.1 2252130.5 1222631.5 0 1632884.3 3375666.5 0 1044966.6 2984005 2278734.3 4727229.9 552760 1181934.5 735547.7 6366814.7 2473759.1 2734642.2 3503983.4 2664037 3594436.1 766375 1425303.2 2105228.7 306481.4 0 458969.6 1438101.3 2395298.3 1710101.6 3297108.2 1604808.4 1544616.2 1805218 2674931.9 1507102.7 2703466.3 4593754 1067905.5 0 903649.5 1718592.8 4265800.2 2263342.5 1631143.7 701940.6 804071.6 3182153.1 1811748.3 2252525.7 1432379.1 1241684.1 4579078 2136059.2 1444949.1 1611885.5 0 1806444.2 1750517.1 6543782 1651604.6 1179858.2 1218762.7 1207306.7 459557.8 1340825 2805794.9 2456096.7 2233843.1 2168822 2208386 1916364.7 0 1112279.8 1735850.3 0 1240952.7 2500116.4 3117782.3 1918021.7 1046663.4 832349.6 4559628.8 3731498.2 1299038.9 2877612.6 3306079.8 2322464.3 1950334.8 2080292.2 890785.8 1560006.1 2287821.4 2445854.2 621179.8 2290641.3 5489936.1 1009214.2 769312.5 1508981.2 2154950.3 2000234.5 1545129.6 1037926.2 0 6760493.3 2781580.9 1913368.8 1561796.7 1517453.8 1168909.5 1079700.7 415902.9 1647513.5 1530710 1540384.9 3735719.5 116.0297_50 C02419;C11353 Hypotaurocyamine;2-Hydroxy-3-chloropenta-24-dienoate M+H-2H2O;M+2ACN+2H Multiple NA;NA 116.0297 50 4;4 116.0342_82.5 14394170.3 10364522.4 7269923.9 7155326.4 15236615.8 19440925.6 18228729.4 16025309.9 24175653.2 19293960.3 17564245.3 15982791.9 13721029 16243587 19870911.3 14543383.4 14993004.3 16318744.4 16917244.3 18484564.2 18002739.4 24795866.3 16847045.5 12941351.3 17034357.9 7837960 8021941.5 18519644.5 31290867.9 19845151 16621822.3 18094998.3 12018190.3 12984044 20979672.7 12173864.3 12885053.5 16362373.1 20491028.6 14770903.1 13317829.3 16770818.9 21178493.2 16841045.6 18362312.1 22545280.8 20422935.3 19416360 6663522.1 6340875.9 11210310.3 13437257.4 10084207.9 10273896 11512413.5 16781810.6 17191418.8 18412925.6 15448354.1 22068896.4 21053169.5 19307721.2 21091362.6 12698392.2 21866155.7 21078374.2 21252728.4 15127347.9 18824910.2 18291176.6 14497749.2 18197571 22444988.1 25305687.4 8585321.3 8659621.7 14436127.5 28443731.3 17171666.5 19380070.5 15435448.5 21576167.5 26081103.2 15446476.3 15713470.9 20330292 15586362.8 15244129.1 21138581.9 11454299.7 19837959.9 10991083 18639710 19351934.1 16628055.1 15532505.5 18461923.6 5730241.5 5888660.4 10484705.5 11842527.4 6865712.1 6757200.1 17767336.9 17774024.4 13170242.2 16718390.9 16806438.9 15757407.1 24059653 21613655.4 18833614.3 22791640.2 20985747.5 15221311.7 16684725.2 14006486.6 8515856.1 14787483.1 16601133.3 18014543.9 13314825.3 15904785.3 6757298.1 16813765 18368408.4 31782363 15854923.5 9089620.5 18158134.3 15162658.1 18153191.1 19780623.1 18765908.2 14607742.3 17638751.9 14006196.9 0 18477271.8 12806094.4 17359517.8 16895274.1 19696216.1 14269388.9 17889084.8 29483032.2 10999847.2 11883273 20931016.8 11567112.3 12373088.4 3248696.3 15056632.1 11421452.1 16458093.9 10604386.1 14320451.4 11405027.4 10668435.3 21779853.5 17747788.6 19617164.6 7895111.6 14006600.7 14625970.5 22231333.3 16102451.3 19482705.8 19178466.4 18970248.8 15445908.9 21653120.1 16780552 11023683.9 4461356.7 13080061.9 13406694.5 28120733.8 21201897.7 23462691.6 23438029.2 17436811 18011687.5 16804917.7 20516459.2 15492772.4 16772377.1 19473641.5 21467203.9 16125465.8 17978256.3 15965398.7 16365629.6 21750247.9 16717756.5 19600126.3 9579588.6 8747272.9 11518412.4 10464254 7260226.1 7173644.9 18524834.9 17618923.5 17599274.4 18612079.6 23176123 23322461 20460224.1 11796548.3 23512988.4 22727903.2 22511319.9 21264910.4 18626022.3 20880067.8 20736279.5 18511482.1 15612614 17787978.1 19503404.7 24949157.2 8451688.8 8439471.2 20331211 17195874.6 18712614.5 15381723.6 14728078.7 19909957.5 17764102 21190524.4 14004605.5 13046519.9 0 15125056.1 14668298.5 15073951.3 11061930.7 18510286.8 16854958.9 17047064.7 14422056.5 6241074.9 5973040.7 8520596.4 13066981.2 116.0342_82.5 C01596 Maleamate;Maleamic acid M+H Unique NA 116.0342 82.5 1 116.0363_277 3463636.9 2097999.7 2473365.1 1963102.8 2223373 2728448.2 2511805.7 1345394.9 2055814.5 2169573.8 2668984.4 1038661.8 2429643.8 2309700 2184067.1 2513337.8 954946.1 2518808.9 996684.3 3114591.8 1205416.4 1285391.2 2706811.9 2320051.8 3090223 344893.7 2242609.3 1736307.6 2672839.3 1096579.5 1940202.3 1898480.3 2171958.3 1086671.7 2519297.4 2652367.9 1161623.1 2966187.3 1380633.5 2572572.1 1548221.1 2705846.3 1760948.4 1356786.6 1163786.7 1798952.7 1090098.6 1951870.8 2108254.1 1578430.1 2061556.5 981441.4 2181177 1992738.9 914063.2 2574611.5 944667.8 1248492.5 1533337.9 2598883.7 0 2858941.6 1968389.9 1540623.1 1967100 1869834.8 1710233.2 2341593 1583100.3 2215056.1 2273413.5 2840316.4 1185669.7 2260518 968482.4 1441970 2565578.2 2418880.4 3771885.6 1752526.9 3065404.4 2048120.1 1725598.5 2443096.4 1747916.7 2584160.5 2900707.5 2271365.7 2543834.5 1636527.6 2281179.5 1957228.4 2093561.6 2159232 2412404.7 2294093.4 2173242.3 1971727.2 2674654.8 2132211.3 1877095.8 3102754.4 1615726.3 2764280.3 1783598.3 2619087.9 0 2719834.4 1835816.5 2751891 1378752.1 1846549.5 3419895.1 2204322.9 1815976.8 2110366.5 2663146.9 1481219.8 2200229.9 2698786.7 2694461.6 2873766.8 1289141.9 1574820.9 1989078.3 689810.7 2301671.4 2441461.4 1305695.7 2063237.1 2530205.2 2766438 2896016.9 1682916.2 2653428.3 2117691.7 949495.5 2248327.5 2645613.5 1799874.9 2028447.4 2928777.7 1195042.3 1401434.4 1676224.2 2101701.4 0 604207.7 453470 1886865.3 2040792.6 3156251.1 2122668.7 2554502.4 2365373.8 3373949 1755290.5 890377.3 2937824.4 2459468.1 1699321.4 1827122.2 2161829.1 1695214.3 3113716.3 2105049.9 675625.1 2511855.4 1856788.6 2355102.6 2426120.6 1226805.5 1589062.3 738652 2860782.9 2496094.7 2170893.1 815634.6 2485894 2304946.1 1385426.3 2254997.6 2213632.2 1374032.7 2700152.2 2297662.7 1431031 1811713.8 1602032.5 2676019.5 1384093.7 753539.2 2450021.9 2097085.9 2772267.3 927108.2 1443138.4 825925.9 1481716.5 946978.4 1244182.1 1953807.1 1922158.9 2658763.9 1928839.9 2075243.8 1260829.5 665541.7 2277684.4 953049.1 1759809.1 2171781.6 1838955 2505661.1 2157965.5 1189122.3 2062441.6 462685.5 3106456 2548789.2 2792731.6 2866315.9 1440106.2 466224.5 3102256 2556240 2400897.1 1881283.3 1733036.3 2219537 2643283.1 1507988.9 2554337.3 1876013.7 1945724 1963431.1 1923201.2 2073860.5 2794407.9 2828842 1761537.9 2225571.6 1014669.7 2631266.9 1876888.4 3037366.7 3097471.4 116.0363_277 C00242 Guanine;2-Amino-6-hydroxypurine M+H-2H2O Unique InChIKey=UYTPUPDQBNUYGX-UHFFFAOYSA-N 116.0363 277 4 116.0477_79.9 2691902.8 2382929.1 1334187.1 155818 1657215.6 2129640.5 1880524.9 2344380.8 4402380.2 1476375.8 96486.2 1712422.2 1314413.4 0 2434861.3 1674564.8 928315.2 2231311.4 112492.7 3957041.6 314520.9 1551992.9 1863610.6 0 3473906.1 184447.4 79666.8 2356881.8 1301721.3 251273.6 0 4149366.9 1530452.9 1511000.8 3314098.7 3328956.4 876881.6 1101505.8 54366.1 0 0 3031603.8 594699 3923292.9 1338399.3 3484412.6 782498.4 794135.8 0 0 1431183 4114157.3 2196747.5 1026786.9 82773.2 403538.5 835714.5 551849.2 225232.1 753902.7 5206753.6 5314840.1 167958.7 100243.4 3236722.9 1920705.6 388011.6 495412.1 2593809.8 484854.8 3029132.5 605000.9 3532916.4 1343600.2 624752.1 1981975.3 1905093.8 4635927.8 3392499.2 1239404.9 3955127.1 1997825.3 2794487.8 215796.9 550458.7 307878 438933.3 3339168.1 955530.4 244070.9 1146229.6 651512.7 781086.2 620824.1 134679.9 2658270.8 634529.8 304280.6 366546.1 1609602.7 1513461.2 594021.6 537472 644383.4 2850137.3 704848.4 1456942.6 1389052.2 2214324.5 1517459.1 4803574.7 1069968.1 1513604.6 5217361.1 5508336.5 2737235.4 622898.1 397636.4 698483.9 464326.3 2780572.1 389541.4 1618823 625632.1 1420170.1 675579.9 6158589.4 554030.5 3012505.3 909360.6 538449.4 658267.7 5352108.1 893691.8 422977.5 526158 449552.4 0 777630.4 528944.1 643910.2 2190166.9 2611382.5 3141791.5 2097011.5 1182565.3 1770440.3 1753887.9 3407616.7 2691294.8 944382 262868.4 658701.2 611945.5 1499376.4 460991 2862338.7 2517940.2 773108.9 610492.8 3001316.4 799256.9 1880637.3 1579032.6 438197.2 1816332.4 460895.4 777033.2 899225.5 3776596 1649705.5 632937.4 692520.7 1010418.7 200402.6 6483510.7 768982.2 1160035.1 263058.4 1377212 1171791.8 334015.4 1479247.1 6240114.4 844798.8 496210.4 5273882.2 467992.8 658057.1 337145.5 578325.9 1005089.4 504239.5 2161470 3620228.2 1042337.9 2731650.1 4058606.1 1639184.6 2137875.1 791808.4 793769.6 1742739.4 578386.4 1842688.6 1905214.6 3118763.3 7207636.3 1268383.4 686101.1 2083170 1429110.3 5935506.3 1333323.9 1377292.3 1493104.9 1909752.9 1295930.2 689741.2 2104567.4 2115122.4 2012179.2 1060094.7 1032965.9 622289.4 6323649.9 913677.2 944033.8 460595.6 730888.2 615221.6 1444760.4 430330.8 334243.2 0 491106.3 849075.5 1106908 584313.9 609406.3 748650 601732.9 805804.4 520167 448204.3 970513.5 1112150.6 116.0477_79.9 C01800;C14506;C18950 Deazaflavin;5-Deazaflavin;Chlorpropham;Chloropropham;N-3-Chlorophenylisopropylcarbamate;Carbanolate M+H+NH4;M+H+NH4;M+H+NH4 Multiple NA;NA;NA 116.0477 79.9 4;4;4 116.0627_84.2 648390.8 790359.1 381070.1 896487.6 362680.7 159779.2 420395.7 926801.6 1670836 2753157.4 949441.6 333604.8 1107034 3462443.8 3104464.1 118615.3 145041.3 544984.7 367757.3 2536851.7 1140557.5 1086802.1 1058948.4 103813.1 1931696.4 258622.4 440051.1 1159917.4 1451672.8 976976 1027592.1 1204418.6 1475974.7 178304 2555330.9 664136.8 1173776.8 3069488.3 463967.1 204105.9 1818343.3 1684173.2 1451513.9 196126.1 208395.2 651568.8 903037.9 938284.5 979057.8 366112.1 911034.6 2298630.1 1058040 895988.6 417349.2 449698.6 623790.8 763090.6 5911452.4 826304.9 1258550.6 1711447.9 507881.8 773739.3 1102135.7 1254244 780281 734861 0 1182323.9 781204.3 605279.7 976696.7 1458724.2 853003.6 909449 382014.1 1072985.2 804920.1 1434912.4 1441094.5 1912092.3 1096746.5 400717.3 585057.7 579934.8 520502.8 644889 715324.5 1094968 644221.1 1890125.6 1151366.3 805928.4 194413.9 1114468.7 638050.8 395145.3 318765 1501199.8 1512026.1 599829.8 532268.8 525710.1 897879.9 912844.8 901075.5 797725 657241.6 1303968.9 547744.5 903552.1 521190.7 4844818.6 1900561 1219207.3 385118.1 400009.8 668966.7 539820.2 570129.1 567502.1 538553.9 697591.2 458007.7 1240130.7 1629213.3 665444 683552 763850.8 541856.5 938647.2 2881190.3 661582.5 561514.8 617564.2 645712.8 0 504683 608577.8 356412 1304894.3 843253.7 351496.9 882914.5 1496204.4 1331173.5 778392 3784230 2316826.1 680126.8 67234 990258.2 280941.6 1179576.1 354304.7 582033.1 576421.5 271865.1 944269.4 871674.3 831963.3 1385368.9 720452.3 397298.1 579928.8 729667.7 593680.7 908959.9 1553937.4 1227723.4 288290.5 750747.9 1119760.5 148565.5 3606477 1480743.3 894376.6 0 1471967.2 761499.7 802411.3 1429578 4609163.2 867893.1 872301.9 689628.8 393901.4 865200 373738.6 821077.4 666585 467712.8 887815.8 976126.3 1033347.4 969646.2 696066.1 1622462.3 2182695.8 736252.2 463869.5 1146345.5 56929.3 675616.5 900004 1393507.2 771505.4 488482.4 556528.7 1464563.4 1187081.5 1912837.6 826115.6 972351.6 1034182.1 1004125.7 1144234.9 347723.6 809328.6 1695577 1507213.8 1234615.9 770681.1 2924497.3 3079261.5 1375826.9 1058295.8 144698.9 744464.6 317719.3 2146697.1 76920 11967 0 369115 678390.9 3167762.4 0 465935.1 651621.4 427944.3 705382.2 521270.6 65448.8 678902.5 763437.7 116.0627_84.2 C19498 Phenicarbazide M+H-2H2O Unique NA 116.0627 84.2 4 116.0706_74.4 1069693744 1326121316 837154732.5 784009696.5 1034190267 892572061.9 1120089895 668840856.7 1373288643 762768787.6 1190316667 999133114.2 553281655.4 461325368 478101078.3 532980130.1 621421764.8 1260334579 1268075919 1430622009 1050365275 1123698787 961028229.6 969825408.4 1445353426 865710547.4 902419697.8 1454554418 1479069062 1255339024 696226353.2 1071248596 736945700.6 673100923.2 1277426603 626184414.9 827202183.2 1237146478 856686711.3 906397017.2 780259679.8 1125351134 529041707.7 911839580.6 770819728.3 1592964718 1292279085 973040958.7 660581371.1 793699006.9 1278105284 1459339813 1153784731 1145611293 562425916.9 721439258.3 876206319.1 908510333.8 572448616.7 1124012507 1611205575 1663524756 818377434.9 584665394.8 1613020178 1374575151 1110988974 1057351042 680258424.6 1427114719 1315373694 929207262.5 1140461384 1095873138 1041976050 1057336458 857075643.8 1456903666 1271634185 1210725325 1318604428 1415688215 1720434805 692036826.9 973059926.6 1003355860 847138903 902406197 1086756485 652683399.7 654049097 994707621.5 692598113.5 895328577.6 592978680.2 1033217311 807514293 756468823.2 670846711.2 1091952443 1222680237 888218313.5 829602039.4 804341413 1168028007 1001319822 1061703880 847011577.8 813915010 1426239011 1212791218 854181882.7 1269556786 1522509576 1854936689 983147928.1 647000895.8 555178117 859658272.1 673207089.5 1010627304 889334385.5 948980389.4 838882115.8 843887201.1 781172942.9 1324482798 985483285.1 1145262648 891939599.7 777563151.2 782800324.4 1937131018 843153723.3 732716881.8 780501731.7 749966555.4 661466386.9 758696198.3 733493585.8 954996995.2 1117189442 1136178963 961341129.8 1036109577 1294372745 1322746361 1334990194 1818282097 1213194468 1226394366 420835724.6 763828279.3 627528874.4 638656032.5 625338548.1 1011778362 917963353.6 792203824.1 936699532.8 1116331384 934422889 771272137.1 814706082 760135424.8 992493923.8 731166238.8 738784537.6 870293047.1 1350407084 1050258580 865371369 1082005991 1189274485 513359921.7 1973829644 1291043173 1037204992 739701958.8 1203019598 997293607.1 710957724.2 591542044.3 1956731575 1086529032 930881666.1 1478565332 697519887.2 799993185.6 712520368 862416585.6 970412481.2 704655952.1 1043646361 1247679163 954201038.7 1372343351 922922012.6 1157566300 1329067419 865328762.4 862097018.5 983550688 870774221.1 1073789987 1107885887 1273633320 1843148713 924913452.9 688847568.3 997560163.1 976921750 1481993085 1290684521 1062394109 1156201465 965871640 1150366985 653134472.4 1191602768 946520913.6 1275450146 833143623.2 1011285948 1119377386 1824110046 1132821743 995853862.2 581078852.4 809909543.4 953892200.5 759897515.1 669228400.6 597142272.4 894225390 674925855.2 859943947.1 1776911115 606045351.8 1171730557 748410223.3 851883337.5 628529361.6 684325544.7 620660723.2 781607337.2 759471642.5 116.0706_74.4 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 116.0706 74.4 2;2;2;2 116.0729_37.9 0 0 0 0 5385626.2 6170667 0 5798439.8 4401235.7 5687594.3 8227995.6 3094571.2 7738842.8 6701407.5 3578497.5 8312604.7 3899149 3711774.9 4039672.4 0 5044193.2 6587670 7663796.8 5444669.8 5444238.8 6906708.5 5163890.8 4379978.2 4380085.7 9383072.2 10749922 4580136.2 4567633.2 8089355.5 6593194.8 22607566.7 4688039.2 0 4396475.1 5862615.4 7950500.5 2588613.2 3477575.5 0 7474839.3 6904927.1 4730402.2 7946666.3 5515788.9 4499984.9 9668407.7 0 0 0 5532460.5 4439104.5 3893998.3 9562238.4 5368860.3 1107462 4731216.5 10503253 3296372.2 2806139 3996617.9 0 10602964.9 0 0 9085531.7 7110397.3 11605480.3 7575514.3 4382728.7 0 0 0 0 4426935.4 0 8537295.3 0 11824891.3 0 8733263.7 4713583.6 3486972.5 6044901.9 0 12082089.8 11073836.9 8091525.5 4610615 7410803.9 0 2398635.3 3281203.2 0 0 0 48841.8 0 0 5751810.6 4167921.9 0 0 2694578.7 8849605.7 10647736.8 11637706.3 8525630.7 0 0 0 0 5182527.4 9800237.4 2424081.9 7097492.9 8866685.6 4645290.3 5616360.2 4889148.7 7570285.5 170523.7 5905800.9 8071071.8 6488977.7 5659621 4742739.6 3739715.6 8430512.1 10143636.2 4186675.7 8382756.1 7523127.7 0 1882320.1 7432737.6 7831225.5 0 0 5403141.2 10496743 0 0 0 0 0 7540246.6 2814857.6 5796637.6 5428270 4350560.5 4775649 13210199.5 4342013.5 3391897.7 7335895.3 4714824.1 5189919.1 0 4339054.8 5902059.5 14054029.1 5213998.5 2803545.3 6866401.2 8541544 11123838.7 4112283.7 4383040 0 1913405.4 2204939.1 9623282.1 2740739.6 4137490.5 4280990.5 8602861.4 10724174.2 4966235.5 0 11821902.5 0 7415619.1 2936687.3 2789320.8 12041750.7 6060781.2 4716939.9 0 3144059.1 4351217 7467195 6185394.9 0 3494503.3 2328653.5 6806066.3 2462222.5 6702648.8 7803650.6 4955509.5 7473584.2 5633700.5 5303872.6 5453168.2 6499319.3 5500006.5 5970244.7 3570353.1 6474114.5 5849555.3 5925388.3 6581458 0 4436753 3797007.2 0 3343514.5 0 0 3554667.5 0 7981228.4 6242526.1 2449131.9 8529210.6 3781642.9 4956379.3 2970343 4335761.1 0 9779417.4 3387438.5 3594884.2 6942319.2 6654947.8 15051094.7 17300735 7562923.5 13223866.8 7041558.1 0 4492177.3 116.0729_37.9 C09387;C09406;C09658;C14457;C15134;C16943;C16960;C16988;C17885;C17913;C19100 Dehydrocostus lactone;Eremanthin;Dehydromyodesmone;Simetryn;24-Di(ethylamino)-6-methylthio-135-triazine;3-(1234-Tetrahydro-6-hydroxy-2-naphthyl)cyclopentanone;Curzerenone;Furanodienone;Linderenol;Linderene;Atractylenolide I;Isodehydrocostus lactone;Desmetryn M+2H;M+2H;M+2H;M+H+NH4;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+H+NH4 Multiple NA;NA;NA;NA;NA;InChIKey=ZVMJXSJCBLRAPD-UHFFFAOYNA-N;InChIKey=XVOHELPNOXGRBQ-IKVLVDHLSA-N;NA;NA;NA;NA 116.0729 37.9 4;4;4;4;4;4;4;4;4;4;4 116.0789_87.9 365037.5 0 730972.1 40604.1 1287107 1728871.2 1743747.6 994341.2 3206253.3 880180.2 738153.3 2490616.9 1422570.2 405640.2 0 996299.9 84511.4 0 568412.1 1872980.4 514900.5 274418.5 1156740 408221.1 4167716.6 0 0 1135949.2 1181223.9 1289047.1 581655.1 1617132 0 1334306.5 1682248.2 1141488.6 2400013.7 2080042.6 1519508.9 389492.5 1227021.2 1815316.9 1663948.9 2233741.8 1387591.5 683058.6 443158.6 254616.6 1148551.7 890654.3 1126976.6 3739069.8 1324437.5 1253878.2 0 593468.6 763547.5 289476.9 574465 888940.2 1313877.4 2194178.5 517905.2 2792377.3 1949834.3 1412482.3 498610.6 845998.8 0 1290058.5 1545162.2 1017823.6 969757.7 976165.8 1572987.4 3835590.5 384920.7 1395204.1 1178851.2 1856114.3 794010.2 1916582.9 1137877.4 404400.7 542069.1 389097.4 628037.7 360894.9 1587454.6 216804.3 819911.7 658829.7 1461795.4 409067 179209.5 1131358.4 780054.7 1125082.6 991031.2 1725217.1 1649876 658645.2 587053.2 685557.5 1107995.8 670022.2 1298288.3 1651532.2 728170.3 1187930 809876.8 1223712.6 1354300.7 1241486.5 912524.9 1632339.3 342739 201777.9 1232103.5 1109943.8 794437.4 534846.7 704276.1 491374.3 466195.6 782927.9 0 718033.3 1569798.3 852035.8 576865.9 957094.3 3836922 1055004.9 1211253.7 950605.2 472098.9 1076129.1 756984.3 461296.7 691039.2 1875320.7 660429 2173211.7 1008254.7 0 1791934.8 1904716 4884022.8 1568515.4 1000513.7 0 0 0 0 1466728.4 1219116 662182.1 634009.7 879723.1 728558.8 987258.1 1350290.4 631655.3 644157.2 958367.4 692047.7 808650.4 835210.9 1387823.1 724500.2 1191120.4 0 0 896079.5 3431500.7 803807.8 1086600.3 635817.9 1232019.2 994293.3 746130.5 658373.3 5811507.8 822170.2 1009316.1 775497.7 1569207.9 950014.9 732435.8 823128.8 755565.8 735289.6 1092031.6 909579.1 834073.8 1076355.4 0 1774803.7 1670301.1 407937.1 482478.5 976466.6 558021.1 1071902.6 1365621.3 1907871.3 3824451.1 1225535.4 0 1754842.6 1580091.2 1608105 1980095.6 1517157.2 443394.4 1213097.1 415994.6 243471.9 927215.2 2071166 1803452.2 327504.4 1394548.2 447606.8 2228783.2 807868.7 822635.8 388169.5 791421.1 476851.3 1778218.7 0 0 1637095.5 0 474536.8 2386165.4 0 326811.6 770631.9 687798.9 616120.2 284551.6 0 1075140.7 479083.9 116.0789_87.9 C04731;C10758;C11081;C17251 1-Methyl-4-phenyl-1236-tetrahydropyridine N-oxide;Camoensine;EPTC;S-Ethyl dipropylthiocarbamate;8-Methylthiooctanaldoxime M+ACN+2H;M+2H;M+ACN+2H;M+ACN+2H Multiple NA;NA;NA;NA 116.0789 87.9 4;4;4;4 116.0899_89.9 2893970 5622189.2 2451041.4 2561696.6 2907986.7 2167922.1 3045089.9 1400822.4 2563133.8 1981682.7 2438370.5 1809809.8 1408318.8 1385175.7 1409951.2 1417192.5 1860497.8 3335442.5 3557961.3 2645462.8 2648225 2547360.2 2650739.7 1876350.1 2826837 2700892.9 2832255.8 8369690.7 4860323.5 2561581.5 1882347.5 2139397.9 1894525.7 1842799.9 2074364.1 1971410.9 1418697.6 1844940.6 2045184 1764286.5 1159377.8 2067166.7 1431892.9 2030937.7 1922396.4 3181159.1 2054935.7 2051272.9 1934448.7 1752383.7 7292295.5 8009478.9 4010449.3 3997127 1304209.5 1543008 1906296.5 1971858.7 1404248.8 2653906.7 3516262.7 4708875.5 1752047.1 1323630.8 4035191.9 3195229.1 2400621.8 2431394.1 2570683.1 2567750.3 3262768.7 2462252.1 2781595 3241186.5 3140347.4 3275184.1 1447610.5 4361827.8 2694634.7 4297954.2 2695518.4 6038420.3 3127774.6 1034198 1668926.9 1768910.2 1582033.3 1366432.6 2604897.9 1300035.3 2417191.6 1617759.1 4000599.6 1855101.7 826639.2 2002651.7 2813130.1 1405156 1545653 5738698 5552327.7 2164394.3 2012258.8 1823007.4 2926671 2378918.4 2870426.9 2512191.8 1772896.2 4637088.7 2129808.6 3005880.5 2376536.7 3224251.6 3136377.5 4213070.6 1676391.4 1256788.4 1884901.5 1778853.1 1867470.1 1655098.6 1901748.1 1927501.9 1650575.4 2937742.7 5782412.7 2014488.7 1815401.7 2726369.5 1831139.2 2795714.5 1950534 2762759.5 1796011 2506903.2 2115083.2 0 2060488.9 1639760.2 1697237.1 4452078.6 2339472.4 1255052.6 2017713.5 4681237.5 3307766.5 3206981.3 9381475.7 6719054.6 3480561.5 296958.1 1629578.2 1086001.1 3947025.1 649592.4 1026689.8 1741878.6 1436645.8 2500938.6 2597748.5 3711051.7 928506.2 1363385.7 2020384.6 2191206.4 2260159.5 1543422.1 2427173.7 2034464.6 1908142.7 2223092.5 2523304.9 4427797.3 540667.1 1315728.3 2758168.9 4307094.7 2840050.2 4630551.4 3851541.8 1919784.2 1305739.7 1482994.1 3597553.7 2244132.5 2797481.8 2215781.9 3195066.7 1474579.2 2690887.4 2206129 2335315.8 3803045.3 2743455.1 2993689.2 2530376.2 2097130 6938426.2 6305738.6 1777812.6 1721040.7 2952585.4 1001264 3076474.5 2770272.5 4339095.6 2843506.4 2270327.2 1431399.5 5312300.8 4459602.2 4128840.9 3208912.9 3165020.2 2959340.9 2884879.9 1884868 1472883.5 2920974.9 5322594 4914799.3 2506541.1 2506819.8 1436941.4 4324046.9 2942888.6 2651589 835764.1 3476400.3 1693907.6 5017492.2 1019551.3 426496.6 0 1210094.6 1564971.9 3535752.1 772960.4 1316288.5 2241548.9 1522085.3 2499291.1 1085431 975897.7 3135080.2 1784440.1 116.0899_89.9 C19284;C19781 N-Nitrosopiperidine;L-Prolinamide;(S)-Pyrrolidine-2-carboxamide M_[+2];M_[+2] Multiple NA;NA 116.0899 89.9 2;2 116.0935_77.5 3715162.4 4331625.5 947136.7 2539432 3018485.6 3679651.1 5665242.2 1714276.9 5019798.4 2381607.5 3756947.4 3417036 970114.8 1009796.2 1779024.9 2149816.7 374536.4 3968540.2 4848066.8 3306555.6 2684603.3 2039511 3741768.1 1458394.5 4665490.3 1151404.2 708863.6 3090814.3 1675971 833580.1 0 3152511.7 0 1243082.3 6382203.3 559811.8 513182.3 1768777.1 2083353.1 1652675.8 1252559.4 2913046.7 326554.7 1583452.1 1771186 1709371.2 897341.4 377248.6 803021.5 0 2136235.6 2734398.7 1662780.1 1115902.3 549297.6 2769379.9 685593.9 511635.6 375854.3 1477263.6 6373325.4 5363106.5 675516.3 507528.2 4418587.1 3254278.7 3099108.1 701044.2 0 4441596.4 4428438.7 1828011.4 3908312.8 845203.5 910853.6 926553.5 459937.3 3883256.1 2944046 1233655.3 4340898.7 1464098.2 6296254.5 1444751.5 2441081.9 1515705.8 2169157.7 4513028.1 793115.5 431280.6 627571.6 3711141.3 1075359.3 648043.3 347811.1 3361613.3 887958.2 978900 1158051.8 3123371.9 2211248.8 465151.1 845657 663272.1 4357450.7 2631320.8 1058202 3133716.3 2461397.7 3024208 3554095 756160.9 5886536.3 5935094.5 5859072.8 3504964.3 468390.4 235593.6 2633167 315999.8 2744249.9 1725852.1 3144883.5 404537 1779768.9 655157.8 4574355.7 4047269 3477503.3 535244 2052198.2 551724.7 5657039.3 528692.2 1328314.8 458523.8 723620 0 362134.7 204908.2 2740064 3081064.8 3877887 3261252.9 2097031.3 3537988.9 3424553.7 3321801.5 4518124.7 2546634.9 1932901.9 1600458.3 1441137.6 1244233 1410067.1 2783018.8 2761375 2108135.8 2556993.9 677174.3 3292029.3 2037883.4 2002105.1 2125894.2 859063.9 6133813.9 546905.7 490130.3 768037.3 4135253.4 2489517.1 573772.3 2908156.1 2159266.7 376315.3 7030099.2 4438276.2 1035173 0 933439.9 1156708.1 905884 0 6966588 1830384.2 795075.3 3760854.7 573915.4 799078.8 661406.4 1090128.6 2659114.3 621632.1 3262806.7 3606425.2 717386.7 4038608.8 5889612.3 1598457.7 2683793.9 1196194.1 2084679.8 1125343 4018529.3 1099185.3 1805952.6 3822608.8 5170016.6 1518314.2 633862.1 1816216.6 2043970 6261078 1101248.2 2559019.7 2456846.8 2031524 4193054.7 609925.8 3992845.7 2507036.4 2953379.8 1353206.7 1465861.9 6534683.6 4517176.1 1051837.7 880767.8 434721.3 1065231.6 2035665.3 1732963.4 391858 1537534.8 0 455310.9 1012929.7 5517292.7 0 4673149.6 736202.4 673218 769552.1 473184.2 434874.7 901125.5 1329740.8 116.0935_77.5 C07035;C18172 Guanadrel;Carboxyspermidine;2-Amino-4-(4-aminobutyl)amino-butanoic acid M+H+NH4;M+ACN+2H Multiple InChIKey=HPBNRIOWIXYZFK-UHFFFAOYSA-N;NA 116.0935 77.5 4;4 116.0955_32.3 0 0 0 0 0 0 0 0 0 0 0 0 1199857.7 0 844943.6 0 3020867.2 0 0 0 0 0 0 0 0 0 0 0 625279.3 0 0 0 648573.9 2439664.5 0 1468745.7 445606.9 407181.4 629068.2 0 837653.3 0 473094.2 3572440.4 0 343219.3 0 0 0 0 2222786.2 0 0 0 0 0 0 0 1307916.8 0 0 0 150417.1 630075 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1834814.4 1679225.5 0 1625144.9 1089811.2 0 252102.3 2376848.5 379987 0 3523926.2 1043547.3 383663.8 0 0 0 2051901.7 0 0 202743.1 1272971.8 1364567 0 786076.2 2250259.3 0 0 1093109.6 0 0 942644.7 834575.4 417577.8 1031409 656208 1011867.2 0 787822.7 1031784.3 0 689592.4 900913.9 0 635304 685416.3 0 301918.5 4832018.5 0 0 295350 1280702.4 2110277.8 0 0 2562991.1 0 0 0 0 2126981.8 0 0 0 0 0 0 0 0 468099.7 0 0 1564709 691427.1 309781.2 0 2536298.1 283435.5 3083205 378732.7 683044.8 0 1843229.1 203474.5 0 0 0 0 0 0 0 1694198.7 802456.2 0 0 360296.8 0 2836378.5 0 0 1689366.4 0 0 319954.5 2077061.9 349517.5 3473383.6 2217654 0 775359.2 0 528094.8 0 0 0 0 0 0 0 0 426847.9 0 0 0 0 343089.9 478604 2524896.8 1423229.1 0 0 0 2747877.3 0 397477.3 1673396.7 3247674 0 0 0 3372796.8 0 1543046.2 881062.7 584572.1 0 482310.7 1772829.1 561751.9 587943 0 430632.3 541904.6 704628.2 0 331282 672362.6 3136353.9 0 0 0 0 0 116.0955_32.3 C07035;C18172 Guanadrel;Carboxyspermidine;2-Amino-4-(4-aminobutyl)amino-butanoic acid M+H+NH4;M+ACN+2H Multiple InChIKey=HPBNRIOWIXYZFK-UHFFFAOYSA-N;NA 116.0955 32.3 4;4 116.107_31.7 32721309 15635517.5 21889430.2 21523781.5 27951088.6 23114780 21652228.2 39352779.7 17690468.4 13560760.1 8659558.7 19217368.4 23826374.8 26957696.1 20428587.1 18397064.3 20816027.3 40666154.8 19011157.3 17301742.4 10976952.3 22237526.1 17021370 21554965.1 27369167.5 22978761.7 22508738.8 16321047.1 25060809.3 8090093.2 28273473.1 32262464.4 18290064.8 6574074.7 18857283.6 15268057.4 24766962.6 28913460.3 26057858.6 24790724.5 16661703.3 16445265 19077292.8 15663314.4 11889923.4 26706175.4 16984188.3 20436743.8 19120325 20162590 19636853.3 16919709.2 21543965.4 20821589 37969041.4 22843825.6 18117691.9 22372496.2 23066508.4 28402425.4 37168112.8 21708271 22079199.9 34021116 38900263.8 16260493.1 24227190.3 15571324.5 29595918.6 13458477.5 23202979.2 28860810.4 19461135 12788492.4 22179133.7 22356512 22607663.9 20286803 18969622.1 16343927.7 13922508.2 15136452.9 7960660.3 14464845 15919351.6 23196477.2 14893588.7 14287583.8 25844523.7 13888099.1 16314529 13643815.3 21137891.5 10114842.9 17744160 17560775 31167552.4 20321334.9 19568237.3 18885457.9 16510161.3 18689528.7 18172327 18666095.2 12300425.4 19308026.7 18387140.8 27657383.3 16475060.3 16907694.6 19617003.4 32228720.9 25781763.6 18808694.1 13925273.8 14910114.5 26309435.9 32114239.2 27176525.3 10827481.8 20144793.9 43843795 17208666.6 20006671.3 16151398 17353218.2 15174838 18646214.5 13917522.5 16379074.3 29470608.2 21657223.9 28022702.2 39260527 29604544.5 18704875.6 17673443.1 10939248 14700772.7 18280576.5 25246901.2 17126843.4 24745018.1 20563350.7 23876183.8 19992315.8 20956244.1 22119406.1 20257600.2 15353855.8 19828225.8 12740993.7 31444866 12867861.8 7928831.1 17170517.7 18797087.9 23838945.7 22625133.4 22343353.3 24499394.9 16626796.1 20680633.5 14004373.5 25061260 25403417.9 17312729.4 20192404.5 13673271.9 20833316.6 9771008 19513294.6 32213153.5 21648973.3 16031586.1 10394931.5 23700977.6 31782990 25224652.8 28930050.6 18273525.8 35744546.6 23052410.4 8020453.7 26078788.6 30184765 31935097.7 16160062.4 20334211.7 16713854.1 19929142.7 23500522.1 37337897.1 27880858.6 28583027.1 23236096.2 20333343.1 18785117.6 19188458.8 20378411.1 19818317.5 18149298.9 19448825.4 16114403.3 21399838 21929000.1 26010101.2 14616489 24059473.4 26600667.9 28065909.9 25380263.7 24010098.5 24802104.2 39186673.9 11509080.3 24696603.1 14683208.1 13895570.6 23080137.2 10132429.7 28503926.5 20666909.2 19929581.9 18316164.3 25304846.4 11173559.4 35888684.9 14513163.3 27002934.4 14814228.5 25902149.5 15022202.5 15843155.5 22182865.4 12766348 25363543.6 23847746.2 24133497.4 14122989.8 45404385.3 23423711.6 12244327.4 19601180.6 19080921.5 19872609.9 19731826.5 116.107_31.7 C06142;C13240;C14710 1-Butanol;n-Butanol;Butan-1-ol;Ether;Anesthetic ether;Diethyl ether;Isobutyl alcohol;2-Methyl-1-propanol;1-Hydroxymethylpropane M+ACN+H;M+ACN+H;M+ACN+H Multiple InChIKey=LRHPLDYGYMQRHN-UHFFFAOYSA-N;NA;InChIKey=ZXEKIIBDNHEJCQ-UHFFFAOYSA-N 116.107 31.7 4;4;4 116.5242_294.5 5223911.1 5978815.9 3907383 3801047 5383157.3 7653327.7 5928198.6 6497061.4 9441605.6 9127426.9 8309888.3 6495352.7 5720860.8 6329705.7 8197164.3 6531658.8 6213433.4 12594075.7 7866952.3 17611020.9 6912793.3 7166253.6 6547145.8 7025006 7131661.7 3693001.4 3275423.4 7050530.9 10978549.3 6582229.5 6503609.3 6366544.6 6701495 6624873.2 10163883.5 7030665 6752728.9 6339289.9 7029261.6 7485283.4 6613699.3 6796788.4 6484816.6 7008703.9 6741256.2 6333013.2 6310046.8 6552776.8 4196531.2 4041823 3448803.1 4758372.5 7767645.6 5410357 4170518.4 5770593.9 6652925.2 7575033 6625762.6 9085120.7 7288827.6 6838232.3 11008997.8 8403510.9 9119856.9 10062370.3 6552361.9 13362582.1 6871097.2 6416805 7802777.3 7642685.6 8408466.6 8942794.8 10406045.3 1454909.9 4176781.2 5135191.2 6386377.7 8004135.7 7054868.7 6586356.6 6549692.5 6111774.4 6198024.1 7208065.1 6184320.9 6092489.4 5755163.9 6122762 8755505.1 6389936.2 7322473.9 5852317.2 5777721.8 7163046.6 8983672.5 2398286.4 1741738.6 1452358.6 899624.3 4529787.4 1936687 5473825 6264169.9 5908488.1 7255554.8 5770380.5 6727750.2 7221747 8552333.8 6273147.3 10286479.6 7657418.3 6668248.6 6464891.7 8186623.8 7052801.8 8434612.9 7319227.9 6068913.4 6262276.3 9851502.4 1749651.1 4304504.8 6885360.5 6357685.9 6669352.4 6447401.1 8949368.9 6656913.7 6524583.3 6520147.8 7344098.1 6558868.6 6336319.3 6887616 11893248.7 9639078 6827258.9 7410806.7 6841537.5 7957053.7 6996278.6 6793698.3 11017541.2 9145468.1 3413092.5 2113364.3 3667727.1 3520322.6 5341962.2 7046884.8 6768697 8899192.5 7408713.6 10172884.4 7696116.5 13199283 8226754.9 7104669.4 7253883 13390910.5 7340604.2 7852505.2 8330603.5 8349043.9 7464713.5 8198268.9 6602435.3 6412611.4 8338493.6 11560555.3 6082228.5 3852244.3 5584981.2 5590597.4 6756599.2 6135768.9 5203141.8 5991700.2 5075142.3 5502915.3 5681630.7 5648134.4 5235007.6 7327361.4 7894029 5786980.4 7619014.4 5624272.3 4846620 4622939.8 4971180.6 4634919.5 4894203.4 3101970.1 5572196.9 2788551.9 4297144.4 5100960.7 4161723.8 6852114.3 10494910.6 7814037 7311773.4 7745809.7 8284715.7 7800858.2 7644145.2 7563323.1 7021863.5 15142989 8287132.2 7432975.3 6858824.1 7098829.3 7167659.1 6625730.9 6049240.8 5806665.1 6205072.8 4295612.2 3773422.4 4575084.9 5205893.7 5117692.6 5742125.4 5560809.9 5600936.1 5877747.5 5295620.4 5489726.4 9103315.5 5685295.6 5873224.8 5661252.4 4982742.3 5222452 5458548.9 5019705.4 8098708.1 5096345.6 3903726.5 3958445.7 3664074.2 4234708.7 116.5242_294.5 - - - - - 116.5242 294.5 4 116.5738_76.2 0 1104635.7 4815863.6 4981208.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 862443.4 0 0 0 0 0 0 5358252 4932434.6 820046.5 0 0 0 0 0 0 0 0 0 0 0 5415674.8 0 0 0 0 0 0 0 0 3945462.2 3361145.1 1209409.4 1065228.1 7935393.9 7286231.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5666391.8 5960363.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3576264.1 3704385.6 972063.4 485071.6 4272793.2 4380160.2 0 3516257.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3724663.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6838221.2 6991552.7 2441344.3 1239352.1 7389736.9 1169715 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6659929.4 2051780.7 0 0 0 2577948.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4500428.6 2965641.7 935985.3 1906116.3 4894873.5 4752185.6 0 0 0 0 0 0 0 0 0 0 0 0 537256.5 0 0 0 0 0 0 0 6265955.8 5958555.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2893274.2 2835138.6 271011 0 116.5738_76.2 C05933;C08284;C18473;C20330 N(omega)-Hydroxyarginine;N(omega)-Hydroxy-L-arginine;gamma-Hydroxy-L-arginine;beta-Hydroxyarginine;(3S)-Hydroxy-(2S)-arginine;(2S3S)-3-Hydroxyarginine;(3S)-3-Hydroxy-L-arginine;L-Hydroxyarginine;delta-Hydroxyarginine M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H Multiple InChIKey=FQWRAVYMZULPNK-UHFFFAOYSA-N;InChIKey=OPCBKDJCJYBGTQ-UHFFFAOYNA-N;NA;NA 116.5738 76.2 4;4;4;4 116.6024_256.8 382457.9 824757.4 437114.9 356375.8 291342.8 483627.7 435257.7 399572.3 1062890.1 471044.4 953647.1 258647.9 520218.1 385143.8 567255.1 238509 624134.9 700829.3 718724.6 400872.3 417160.5 507867.8 548232.6 559563.9 296838 600758.8 857525 376041.6 647958 344052.5 927495.5 486060.6 631436.1 302818.3 277031.9 333557.3 429577.1 426666.3 340671.5 258669.2 203140.5 587482.9 360300.7 360880.6 259673.5 375093.1 380772.1 384934.6 339600.8 673895.3 595124.2 787416.1 1066841.4 1128354.4 287589 645166.5 195092.4 521004.6 433968.9 269039.9 473418.9 279197.3 779639.1 462936.8 430042 558648.3 217523.5 597401.9 367052.4 398063.9 363904.1 647846.9 392735.4 259156.2 695771.2 591655.7 313908.2 242873.9 481243 531230.4 519929.2 477163.5 682614.9 366667.9 434085 526547.8 341613.5 403817.6 345917.7 342078.6 629832.9 311925.4 339884.6 240227.4 708503.8 366768.4 452339.1 531894.1 465299.3 538768.9 498846.8 308883 452966 256390.6 426972.6 248774.5 602455.6 238478.3 429939.8 256563.6 709377.8 843700.6 473157.5 538244.2 417848 358509.5 312376.4 254040.1 323609.8 816113.4 610133.4 417993 404178.4 244103.9 542226.9 388694.9 710665.4 668689.9 160499.9 325768.3 437982.1 384752.5 621255.2 382262.4 711344 677235.9 648034.8 608760.8 414145.3 720350.7 245430.1 320052.1 703014.6 211549 468324.5 771103.5 472942.8 973508.7 745993.7 234102.3 310235.3 281549.7 460185.9 415069.2 391932.1 371874.2 263686.9 732145.4 301480 620259.2 446304.6 311886 681799.9 482250.5 328065 655929.1 817117.1 574953.4 636284.3 639517.4 620467.2 717225.4 355598.5 784061.9 289065.3 893842.9 732384 294048.7 622183 332778.9 354394.4 180298.3 440408 898239.6 429731.4 444621.1 527186.4 289595.2 264043.3 499823.8 268899.4 499193.9 290449.8 484261.2 242091.8 442657.3 543663.9 855312.3 291515.7 1039228.7 460419.5 341753.7 321338 417220.7 519858.6 545732.4 572155.8 237596.2 443056.9 237141.8 190598.9 607549 840304.5 204563.3 309419.4 437237.3 627627.5 774168.5 381024.2 254473 267808.6 774678.3 566406.4 1042045.8 315072.9 370826.4 296903.6 459811.9 291957.1 336362 669846.9 457679.1 276354.2 489251.3 487623.5 554496 584525.4 438640.8 619069.6 370882.8 574724.2 521037.2 396710.4 536277.9 612788.6 439610.6 676335 116.6024_256.8 - - - - - 116.6024 256.8 4 116.9717_93.9 0 553997.6 249941.4 569746.4 0 834914.8 955930.3 721741.6 1011306.4 893571.3 1002918 1139043.6 1560801 1457661.9 753377.1 631001 638793.2 947801.2 593628.6 820054.6 989154.5 777494.1 565931.3 468661.7 620082.4 828088.5 396034.9 351689.8 1087476.9 1149037.4 1355871.7 775443.7 786926.9 955807.8 0 882044.2 559628.4 1902394.5 2983980.6 0 2001403.6 766630.2 3052472.1 1406320.2 797048.1 1103699.2 930943.3 1224190.5 869519.5 628682.3 2353897.3 0 155803.5 478160.1 0 251253.7 141179.2 2213989.8 967804.5 326417.9 2127704.5 1004045.2 1084404.3 1256939.5 1710487.1 1524563.3 1373219.6 790530.6 701344.8 842535.9 506115.7 1105063.5 1183030.5 1416190.1 1666989 0 1749127 1755810.7 896469.9 1157335.9 914765.1 855213.3 1344794.5 348622.6 1320970.8 1163669.1 889475.9 1444603.3 348296.7 122119.9 774971.7 444818.2 688890.6 675078.9 569428.2 1100753.8 1074036.4 2400062.3 0 2509426.6 793280.9 0 2369110 1301107.1 1077565.9 677354.2 993079.1 978176.6 995230.8 1655915.9 976566.8 645077.8 1069666.3 986245.9 1130407.1 827327.5 923768.5 782672.5 755775.4 909190.7 730370.3 825697.8 1001100.8 814414.5 752940.6 1003903.7 1115183.8 707744 378824 839860.8 725684.6 832769.6 745876.7 1120875.4 644861.5 731920.3 881731.7 1051013.1 612037.1 402731.4 0 908139.7 1179441.1 1102961.4 477320.1 1486994.7 2389649.9 268625.5 4043589.4 1507219 1180978 369290.7 1020902.7 632285.8 926553.3 781764.7 773582.9 986687 938014.1 854324.4 0 722888.2 679853.9 596670.3 665740.9 0 1057601.5 733547.5 817252.8 1035545.9 649857.1 835628.3 1076631 0 572564.3 1235754.4 587517.6 869191 1023582.5 592386.3 0 2027805.2 2488867.1 2197895.1 3304408.8 504264.8 468542.6 872266.4 1244319.4 431310 631900.7 1572810.1 1167454.7 288945.5 612476.5 737173.4 0 0 0 106709.4 3250961.7 0 0 589703.9 676327.4 1234790.9 802816.5 794939.1 1240557.7 0 1274085.1 0 1409270.5 0 738127.9 760620.5 1911277.1 1499106.5 981661.5 0 1859906.9 1149874.8 0 0 1758350 931478 551140.8 341156.2 1053831.7 0 393404.3 816926.2 518440.9 650700.1 1789380.5 415238.2 676040.9 774492.6 1241251.3 441094.8 1229817.3 507925.1 1102944.1 688182 435434.4 460391.8 1194522.7 116.9717_93.9 C06755 Chloroacetic acid;Chloroethanoic acid M+Na Unique InChIKey=FOCAUTSVDIKZOP-UHFFFAOYSA-N 116.9717 93.9 4 116.9718_26.2 0 0 0 0 13872.3 710017.2 356245.1 1130024.1 0 473589.3 1504260.3 0 777823.9 0 0 0 0 0 0 0 29524.4 0 706711 0 617775.5 0 0 861326.4 0 0 0 0 1935870.7 17453.6 3507169.3 2918359.7 2404504.6 5737766.2 4369808.5 13892006.9 6762419.4 4011208 4998285.9 2348249.9 1158030.1 700181 0 0 0 0 1212552.9 0 100705.6 2341721.1 0 314628.6 203795 250318.5 153869.1 159018.9 203407.3 146586.3 451120.6 1384770.9 119306.1 99638.6 1750164.1 96624.4 149274.7 137776.4 351755.3 152174.9 137780.6 3028441.4 13305197.5 0 88761.8 1678605.3 1848387.9 123488.3 142129.3 1614717.6 220781.4 230031.1 142688.3 227111.7 1236848.6 75295.6 3274384 4614917.3 184630.9 877462.3 122695.5 164845.8 131349.8 246577.7 169592.2 186835.7 0 162479.6 8403674.9 475811 536497.4 632463.6 528473.7 581155.2 542935 581515.3 730740 676131.6 747141.8 820477.4 850498.7 563053.8 721843.3 537229.5 1300453.2 752680.8 692807.8 687669.7 807805.3 2303094.2 738509.1 676615.7 633615.9 805880.8 804957.4 1026115.7 776192.4 559359.2 993509.7 735294.7 797473.9 757605.2 884929.9 819033.8 780446.3 1013713.3 676886.1 763825.2 0 862395.3 544071.3 867066.9 814220.6 658713.9 613758 625909.5 553901.8 52602.3 26310.3 3265.3 512394.3 32456.6 26526.4 130371 0 60132.3 0 60513.5 9971.9 0 0 0 0 228583.9 0 68205.7 0 47187.1 45735.5 0 0 25283.1 0 69497.1 0 75665.9 2518149.4 2390105.9 11671891.7 5136311.1 6338212.2 6823631.5 7524560.6 3893993.2 0 23574.9 62102.2 18276.7 95511.6 53695 57825.5 2711710.2 72280.2 62098.6 1905691.5 0 0 8807846.2 238661.3 0 238274.1 249893.3 345765.5 693920.7 361044.1 1916363.1 0 0 866535.9 0 348783 0 200891.9 314645.9 302700.8 445002.7 281729.8 379388.9 1109763.7 264693.5 147402.4 0 346076.3 315077.8 252779.3 353043.6 315879 146369.3 469129 395540.6 412311.1 2860348 757263.8 294559.8 260952.9 252127 7166924 363042.3 310810.5 278905.8 336821.3 228041.9 6317544.6 389891 176868.5 116.9718_26.2 C06755 Chloroacetic acid;Chloroethanoic acid M+Na Unique InChIKey=FOCAUTSVDIKZOP-UHFFFAOYSA-N 116.9718 26.2 4 116.9923_61.9 7241883.1 0 1010229.9 2891260.7 4632614.4 3382473.7 3392267.6 4449723.1 5648504 3849442.7 4243568.5 2346509.1 2543666.7 2883686.7 3215580.6 2056988.6 2709742.1 3505497 3716091.9 3062316.1 5768134.4 3834195.1 3624902.1 3354117.5 4490548.5 3436570.4 7070584 3352898.4 3570009.1 1855366.4 2302580 1601161.9 1310860.4 3547501 3481203.2 4465049.2 4265966.9 4527570.4 3858617 3658159.3 3395128.4 2359797.6 2287645.5 4725416.2 3413340.3 4739322.1 4985045.1 4458384.7 2962333.1 6990776.1 0 0 3541155.8 2961247.4 2391278.4 3719500.9 2526247.1 3687017.1 3227830.8 3053323.9 3930258.5 3493909.9 2480549.8 3987942.4 4126624.6 3722913.9 4407888.6 2742907 3518227.4 2804418.8 3934415.3 5013705.1 6506166.5 4302236.7 4658216.7 2190711.8 2159082.8 4866181.3 6580334.5 2004894.7 5705829 3168565 6855629.1 2445138.2 2815751.2 5006870.9 2124907 3595463.8 3020360.2 3162066.9 4312753.9 6928685.5 5782501.7 2603682.6 2834577 4816469.2 2858959.8 1372634.8 2776372.2 0 0 3715436.3 3387165.5 4125828.5 2717734.6 3222274.5 3304879.9 3322949.4 2979513.4 4047594.3 2906691.5 4230557.6 3363956 3992571.1 2401060.6 2051063.3 3394760.5 4343209.8 3286292.4 3352495.6 3755815.3 5347819.4 3634959.8 2589582.8 3192358.9 3737048.5 6122304.5 3389266.2 4107583.8 3380484.2 3328583.3 2995548.3 3669678.6 4058393.4 3117926.4 3897400.9 3293264.2 0 2874884.1 3625548.7 4063641.8 3813383 3187384 3188864.8 3030328.3 3984547.7 11803321.9 5022089.7 0 0 3996647 2098779.1 4404173.3 3009346.3 3649471.8 2482086.8 2709601.1 2658430.4 2701379.4 2921573.9 4222877.8 3547304.2 4275444.1 2877409 2550347.9 9742664.5 2086871.6 3718933 3058824.9 1626788.5 2967020.4 4427207.8 4537752.1 3816669.7 2878926.4 2090140.8 5162920.6 3895363.4 4773728.2 3953662.4 4549646 3500273.7 3748309.8 2609027.5 3574563.9 3025939 3075198.2 3290610.4 2655390.2 4947414.7 3308784.1 7639124.4 2342625.5 3428008.1 4764007.1 4693180.9 3171238.9 3897689.3 0 8267500.3 4410315.7 3744620.7 3783535.5 4565566.1 3254491.2 5092947 5536448.4 2987137.3 5302433.8 4267950.6 4683768.7 3324523.8 3119102.2 5953842.8 2682839.9 2853903.7 3496297.2 2781662.4 3478175.8 4150818.7 2440380.9 2702682.6 2425884.7 3406605.7 1825141.7 3075945.6 5072152.4 2859132.3 5172046.1 4086453.9 4261369.3 2997747.4 3504609.7 2951368.4 0 1431165 3282055.6 3937436.4 2070108.3 1571421 3776159 3192245.4 2870308.4 0 0 0 2607628.3 116.9923_61.9 C00511;C00546;C19246;C19297;C19440 Acrylic acid;Propenoate;Acrylate;2-Propenoic acid;Vinylformic acid;Methylglyoxal;Pyruvaldehyde;Pyruvic aldehyde;2-Ketopropionaldehyde;2-Oxopropanal;Glycidaldehyde;2-Oxiranecarboxaldehyde;Propiolactone;beta-Propiolactone;Malonaldehyde;Malondialdehyde M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=NIXOWILDQLNWCW-UHFFFAOYSA-N;InChIKey=AIJULSRZWUXGPQ-UHFFFAOYSA-N;NA;NA;InChIKey=WSMYVTOQOOLQHP-UHFFFAOYSA-N 116.9923 61.9 4;4;4;4;4 117.0242_294.7 1107323.2 2130099.6 952904.8 446222.8 905620.4 1283264.7 978124.7 532105 1123450.3 940626.9 910938.9 687768.5 1167846.5 712541.2 1047603.7 868349 1024043.4 1282426.1 902207.5 1908156.4 658345 770903.4 721193.8 794020 772642.5 945192.7 952211.6 985667.8 1497514.9 841898 492008.2 777231.9 951221.4 949725 882680.7 883419 777664.3 874861.3 601104.6 813225.4 707611.4 871400 772842.6 687633.7 965750.5 541225.2 732644.9 929367.7 814776.3 1019607.5 0 534525.1 1457211.9 1504093.6 1143520.5 1035903.1 1168008.2 612588.9 753519.4 1041805 699180 675669.3 948940.2 880557.5 725987.5 1046113.6 891709.5 1377562.3 730470.2 707408.7 759595.8 1067732.2 813393.3 679639.7 540686.6 689710.4 785948.3 815345 1238308.8 772525.4 748353.5 446372 1079932.7 582542.3 902136.4 1082323.2 534943.1 1094024.5 698972.4 885451.1 1374714.2 597175.2 748668.6 729944.8 640334.1 1005784.5 1411021.1 1141262.3 833353.2 1819417.1 571275.5 1062501.9 798472 872481 998378.2 814025.8 1587526 627017.1 771412.2 1107805.2 957315 618962.3 1584198 977109.7 502834.4 444858.7 1535044.4 1039993.6 744391.2 662798.2 621099 696108.2 1229482.1 857420.1 0 488805.9 679441.6 981285.2 828242.4 1342827.8 1072664.4 901687.1 889867.5 1273592.8 672045.2 776124.7 296620.2 897241.4 1161319.6 890130.8 1222512.1 592006.5 1186280.3 882604.2 0 913337 1074704.3 562614.2 0 0 98372 890812.9 979456.1 965634.3 888856.5 780237.8 408170.2 642651.7 1006092.4 773492.3 626533.6 392994.5 1159136.8 729759.1 656398.7 1073368.5 618346.1 1021669.4 1260067.4 975068.1 760972 825205 891390.2 757266.4 1042939.6 0 576286.2 845673.3 1091765.6 975221.7 1256180.3 856278.7 832804.7 1044394.7 1224640.7 979351.9 0 973496.9 802551.7 0 933165.5 674836.8 944384.3 0 867881.1 1350074.5 1222407.7 1376406.9 1718771.4 1002533.8 941468.6 745693.8 444894 738213.3 0 846611.6 773706.6 1056679.6 1112837.4 0 689528.2 1147590.2 1146363.5 0 790604.9 0 493830.2 784575.8 717221 984033.2 623351.1 0 857108.3 843515.9 0 821892.3 677144 0 0 0 0 0 0 1064623.1 765398.3 787980.2 1337172.4 0 2201557.1 0 547599.9 897952 0 1066835.5 674482.5 0 908260.3 117.0242_294.7 C01068;C01892;C02895;C03509;C19674 D-Ribitol 5-phosphate;Ribitol 5-phosphate;L-Ribitol 1-phosphate;Asparagusate;Asparagusic acid;Xylitol 5-phosphate;D-Xylitol 5-phosphate;L-Arabinitol 5-phosphate;D-Arabinitol 1-phosphate;D-Arabitol 1-phosphate M+2H;M+2ACN+2H;M+2H;M+2H;M+2H Multiple NA;InChIKey=AYGMEFRECNWRJC-UHFFFAOYSA-N;NA;NA;NA 117.0242 294.7 4;4;4;4;4 117.0375_82.8 1349734.2 1294101.5 0 4379227.4 877994.3 428439.8 440026.2 309581.7 1932809.6 435820.6 304749.5 343192.4 202872.7 2066743.3 384870.2 284310.9 341708.7 275264 339590.6 310290.4 1698089.1 515492.6 620217.2 264567.6 1460994.6 0 0 413550.1 1992889.7 332250.3 284026.8 317536.9 750436.5 1474272.2 3070561.9 3844735.5 2362603.3 1521944.1 628799 547870.8 321031.5 618797.8 433056.2 434736.3 615271.1 939106.8 473123.9 244428.2 502763.8 0 0 0 4802397.8 0 3829861.9 880344.5 785879.9 501530.5 740164 754610.3 922385.8 339870.2 525885.6 2626506.9 907569.8 502235.9 3210482.7 1030663.4 1057365.9 467161.9 443315.4 390694.1 923342.3 776728.2 151842.7 0 1527877.2 870653.3 745072.1 829601.2 1467181.7 468166.1 625678.5 364812.1 315286.9 525283.2 369488.9 412608.2 616109.8 263121.2 704362.3 257428.1 736268 529095.6 672930.6 337887.1 972223.4 0 0 185365.7 446350.3 4226220.8 0 574133 807324.1 346413.6 469518 446697.5 531295.1 2398484.8 744491.4 673981.4 811696.2 609711.8 3679881.5 633374.4 2579207.2 0 379043.9 463562.3 506049.4 2245059.7 416082.4 0 1717796.6 373063.1 2300099.7 394292.4 536521.1 521288.6 368926.7 486347.1 581499.7 452829.8 308742.8 415811 515134.9 0 376136.3 1808486.2 396638 535423.5 542131.6 358257.5 774165 883001.8 433228.9 0 561372.2 269058.5 0 0 2117823.5 406982.1 617081.7 353339.3 730174 292383.9 1374185.2 626166.7 419569.9 676606.9 482004.4 384626.7 592954.9 524622.2 3190109.9 554849.4 531772.1 758517 440658.1 1066810.7 647358.2 0 0 623285.4 4024273.2 803619.4 624696.7 4338063.1 765820.9 594664.8 743247.8 810153 708537.6 832002.4 412080.6 519855.5 642539.9 545903.1 512683.4 453546 425213.1 609835.4 816467.1 485196.9 3579620.3 0 287599.6 713279.1 0 0 522929.5 519895.7 548915 1020815.8 713876.3 1037810.7 1094701.4 403220.6 696763.2 760009.6 1102880.9 1357069.8 529319.5 672612.8 691388.4 546615.2 532320.4 1057704.3 792452 821363.2 2663663.6 3516717.5 554985.2 5919065.8 618549.8 536231.4 495930.9 712231.1 658471.9 742893.1 474186 471685.3 0 537580.2 531363.9 683799.4 384217 590635.1 574686.6 461431.6 522728.7 0 0 0 435344.7 117.0375_82.8 - - - - - 117.0375 82.8 4 117.0547_229.4 941505.7 1116248.4 627627.8 555184.7 569659.2 284742.7 532185.1 849096.4 795619.5 1236174.4 724975.2 587847.2 743137.7 875574.7 667992.5 850443.2 799410.3 713108.3 822477.8 578029.2 833046.7 1074681.5 1008013.2 764073.6 1062640.6 800150.6 1294815.1 962437 1338840.8 981920.2 885147.8 1088022.3 439608 988625.1 1296359.2 771968.3 828779 1031301.8 1615923.2 1009659.9 1217623.6 847413.9 964797.7 1268904.8 626622.9 472339.5 1124778.5 1229033.6 1342215 1166636 1587385.4 854931 937304.4 1130527.1 765679.4 646095.1 735286.5 853175.4 958245.3 1360561.8 960905.6 1461439.8 795839.1 548501.6 1063877.4 510957.7 942386.9 1096748.9 1161240.3 1231692.9 994871.3 1428122.4 815758.5 909372.7 2082614 643125.7 781562.6 938897.6 897425.3 870816 1045787.3 1045882.2 646582.1 1281601.3 676489 758770.2 797806.3 560489.6 626433.7 812509.7 997167.5 947779.1 971045.7 673416.1 1100338.1 1307718.4 720193.5 1356052.1 856268.1 843113.8 901606.5 1377752.3 1328097.1 770598 1433139.1 872138.7 1154509 819797.8 983852.8 844711.6 539991.9 1105520.8 1089388.8 686877.9 917400.4 1080408.3 1069805.2 1175128 427841.3 1019435.7 1501607.3 909288.5 836169.8 843709.2 874858 682685.1 1178669.2 1019451.4 1293629 1151019.5 849260 1629848 1058212.5 526847.6 579955.5 1023479.4 859961.2 782841.9 511902.4 604709.3 1046166.4 1070488.1 789418.3 710492.1 1173312.6 895185.1 1069351.4 1853488.1 851920.2 825361.5 912625.5 1071804.1 1408641.6 1236317.9 1222093.5 1332536.9 864338.9 885612 655898.6 930674.9 1228925.7 964550.6 629124.3 552268.6 840626.4 1019163.7 873406.1 539572.5 868740.9 955486.4 589308.1 308791.3 858285 959156.6 583216.4 717141.4 612742.2 942178.6 898069.4 1184489.6 682256.6 931790.9 1265966.8 1554246.1 1025388.3 985428.7 724742 697614.7 1111712.5 1131091 931694.8 877245.2 664487.6 885642.8 1105846.8 1287895.6 1437565.2 992822.1 1956313.5 1480706.3 750773.6 847887.2 775538.6 1120800.7 679865.5 1352583 1213265.1 628849.8 1121798.9 940038.9 599401.7 448308 1214054.6 557012.6 711010.1 935552.9 789772.1 1091453.8 786253.9 1296749.8 1157972.5 846496 1432778.3 794586.9 579230.9 862395.6 914135.4 1125081.9 1725876.7 1585969.4 894388.8 847866.2 1301616.8 543902.1 1240900.6 865022.4 1149469.9 766494.3 801993.8 953124.8 988704.1 550979.8 660922.2 1331568.6 827525.9 937645.3 925065.5 117.0547_229.4 C00141;C02233;C03273;C06255 3-Methyl-2-oxobutanoic acid;3-Methyl-2-oxobutyric acid;3-Methyl-2-oxobutanoate;2-Oxo-3-methylbutanoate;2-Oxoisovalerate;2-Oxoisopentanoate;alpha-Ketovaline;2-Ketovaline;2-Keto-3-methylbutyric acid;3-Oxopentanoic acid;3-Oxopentanoate;5-Oxopentanoate;Glutarate semialdehyde;2-Oxopentanoic acid;2-Oxovalerate;2-Oxopentanoate;alpha-Ketovaleric acid M+H;M+H;M+H;M+H Multiple InChIKey=QHKABHOOEWYVLI-UHFFFAOYSA-N;NA;InChIKey=VBKPPDYGFUZOAJ-UHFFFAOYSA-N;InChIKey=KDVFRMMRZOCFLS-UHFFFAOYSA-N 117.0547 229.4 3;3;3;3 117.0564_37.2 2439830.7 2500567.5 2864901.5 2248956.1 4144175.8 3685551.9 3529314.8 4592374.8 3376675.8 2582564.7 3891990.4 3045739.9 3793395.6 4314664.1 4203267.3 3778240.8 3754401.4 5749409.2 4503608.8 3823231.5 2870784.2 4045871.3 3478061.8 4217964.6 3702876.2 2576154.7 2860147.8 3301510.2 3762623.2 3674548.7 4028435.6 4771592 3124726.7 2735854.8 5988786 2812918.1 4448337.5 3169719 5695725.9 4506045.9 3302972.3 3256669.2 3670016.5 3625932.1 3143908.4 3940774.8 4004500.8 4291745.4 2457127.2 2134201.9 3102971.9 3134665.5 2565401.4 2791742.4 3925918.2 3456313.4 3848154.3 3518528.6 3737980 3779082.2 5075224.4 4811416.8 2969023.5 3503302.4 5280497.5 3862629.6 4527617.6 2902029.1 3893633.9 4058770.1 5432239.4 3761239.7 2510466.5 3969841.1 2440252.4 2533804.7 2901288.5 3542874.6 3593713.5 5245433.7 2750543.7 4120970.1 3665107.6 2631706.9 4211541.3 4496060.9 3647446.5 3286744.1 4297082.9 3252557 5505313.4 3595271.7 3961821.6 4008942.9 3472496.7 3485405.7 2764074.4 2343445.7 2337681.7 2754568.8 2929678.2 2474027.4 2707049.3 3503287 3203074.4 2796121.5 5692545.9 3572144.2 3338321.6 3889822.9 4498255.3 3502764.8 4698427.5 4232982.3 3820914.1 3261022.6 4422505.7 3517588.2 3263625 3313032 4727718.2 4938570.3 5019083.1 2716474.8 3556967.5 2912964.7 5429653.6 4363468.1 3652460.4 4034664.8 3565173.6 3459851.5 4729351.1 4716540.3 3529503.3 2836640.9 4335748.1 543497.8 3449063.2 3340191.1 4085959.2 3645715.1 4580690.1 3855315.5 3936611.7 3913005.1 3204025.1 2948039.1 3554588.7 2788063.9 3027425 1530644.9 3150672.3 3198349.7 2988030.6 4155967.2 3575758.7 3504512.5 3190975.7 4364040.6 3814123.9 5101335.4 3158912 3408164.3 5281807.7 4150756.3 2554907.2 3332788.8 2896783.7 3715234.6 3126692.4 3777209.5 3854996.6 2966340 1916533.1 4263734.7 3608817.6 5030613.4 3322492.8 4176566.2 3430270.7 3542884.6 3588913.3 3591119.1 5206846.8 5303702.3 4476297.1 3590700.5 3779834.5 5135661.4 4450875.7 3503349 4243821.8 5770730.3 4044069.8 3932215 3158701.7 2772744.5 2810312.8 3414119.9 2422467.7 2486558.6 4356960.1 3542267.3 3425472.8 4972433.2 3404398.9 4130623.6 4323388.6 2537717.5 2890460.5 3223618.5 3282782.5 5489338.9 4721133.2 3708948.6 3555320.5 2882740.7 2372030.2 3641115.5 3612634.5 4087920 2535776.9 2643387 3295789.5 4493051.2 4526117.9 4413056.9 3541089.5 3823196.9 2923432.1 3862707.1 3142347.9 4154652.2 0 3931847.6 3176031.5 4510661.8 2990446.3 4155384.4 3891709.5 6011927.4 4587260.6 2337570.4 2389472.5 3422214.9 3092802.9 117.0564_37.2 C09142;C10897;C16631 Cryptolepine;Carbendazim;Mecarzole;alpha-Fluoro-beta-ureidopropionic acid;2-Fluoro-3-ureidopropionic acid M+2H;M+ACN+2H;M+2ACN+2H Multiple NA;InChIKey=TWFZGCMQGLPBSX-UHFFFAOYSA-N;InChIKey=FKTHAKABFGARQH-UHFFFAOYNA-N 117.0564 37.2 4;4;4 117.0658_207.5 2049257.6 1718637.7 2027211.7 1921339 1198451 830624.9 438604.6 737197.4 2185500.1 511138.6 881607.8 1322261.9 1545972.5 934663.5 1047976.8 1455814.8 1280962.7 1059569.2 880243.5 864740 1089864.9 1534558.3 1425539.9 1115925.7 1159209.7 632280.2 1519684.1 1317683.2 995573.5 775157.2 1294723.1 1004741.4 1298121.5 1105400.3 1674762.7 1385374.1 1942575.6 1738142.9 1103630.9 1469701.8 836643.9 722859.5 2044760.8 1087577.9 879782.1 972554.6 1209970.5 790102.7 1065428.2 1825655.5 1417308.5 1944672.2 1724517.5 2233533.2 1360608.3 1242502.5 1401171.3 1240975.8 648499.2 957732.5 1344081.1 1009061 1322765.5 1289176.9 952500.8 868525.9 1865427.3 1480125.2 885870.3 1536923.7 1050730.9 596511.4 1697153.2 993427.9 2210981.3 2183794.3 1183214.6 794763.6 1680058.9 862018.8 1135099.6 710848.3 662722.8 1051836.6 1078552.4 819392.2 791131.3 755343.2 1254438.9 1419427 893471.2 1201132.8 610282.9 1037177 1050330.3 782348.4 1365543.3 1207255.7 1563180.7 1703269.5 2207443.4 1614357 1662021.1 1896247.3 730670.2 695745.1 1359598.8 1174641.8 1301669.5 1116120.5 2113202.1 545682.5 1126935.5 623601.8 1501056 773348.7 684523 814163.5 652138.8 1496244.8 662580.2 1456161.3 710790.9 1219604.8 1354222.5 891733 1328265.5 1353584.9 937335.7 1603471.2 1182754.6 847940.5 814094.1 1116129.9 1652626.4 1572196.2 1253917.5 1787831.8 487956.5 894833 1528348.9 1477684.9 1097646.1 606245.2 1356310.4 926118.9 1225043.1 1079910 1591447 1831833.8 1928964.1 1325724.6 1558455.3 1195977.1 1261909.4 996445.2 778925.2 939861.2 1455199.4 1563134.7 1891734.9 825489.1 909116.5 899940.8 801704.4 913906 693448.6 1448521.3 693637.4 851726 774124.5 1031431.3 1277761.4 2534842.8 1550681.8 560699.8 1111370.5 890009.2 1467715.7 1103301.1 1622152.4 1050932 512825.9 1777791 1086986.4 1758029.5 1571408.1 928776.3 842253.8 809520.6 883041.3 1536911.1 1396925.9 1540121.7 765102.1 1291932.2 1321796.5 1032438.3 507190 1014260.7 538610.6 1347238.2 962550.5 1461673.8 1511854.7 847424.6 1257196.7 719486.7 1393304.9 1325278.2 1574859.4 950818.1 1168335.8 1133676.2 1414394 378687.3 1353781.7 2179919.8 1064318.2 1018611.2 1911903.8 1465703.8 1951903.8 1262012 807473.7 1201115.6 955504.8 924291.3 1195208 718720.9 1226129.6 1231300.1 1430340 839592.4 989931.2 1322998.7 832290.9 332238 1712745.8 1260607.7 1198134.6 981475.7 793446.2 1197361.5 2104278.9 908387.9 1841363.5 117.0658_207.5 C16622;C19283;C19484 NN-Diacetylhydrazine;Diacetylhydrazine;N-Nitrosomorpholine;3-(N-Nitrosomethylamino)propionaldehyde;3-(Methylnitrosoamino)-propanal M+H;M+H;M+H Multiple InChIKey=ZLHNYIHIHQEHJQ-UHFFFAOYSA-N;NA;NA 117.0658 207.5 3;3;3 117.0658_78.3 4401337 2290713.1 847371.6 1563114.5 1231324.4 1116584.2 1179338.2 1205226.5 1531762 1171219.6 1081282.6 1009356.2 851218.1 848926.1 1148859.2 779337.4 679296.8 740397.5 936208 980539.2 1146707.8 966065 743009.5 639777.8 1115044.1 1144609.4 1102651.2 1262645.7 1199620.3 569539.7 1179523.3 1300729.1 1040527.3 1052455.5 1050571.3 1049617.1 869809.7 1484591.6 1102408.9 971542.6 935215.1 671212.5 820921.6 1341457.7 894153.9 1642916 876193.1 884603.4 1018012.6 1742866.6 973148.4 2399448 1956811.8 2093230.5 1041539.7 1118790.3 905947.4 768210.2 1202539.1 1022697 962259.9 1208736 1017268.7 373491 1297119.4 1059534.7 1147152.9 1069851.7 945597.7 1220627.5 597422.4 704772.9 588516.8 1222347.2 1317918.7 2716783.8 788543 583767.2 1200958.1 1239311.2 786037.9 1517188.5 1006107.7 348109.8 1058710.9 1105565.3 901817.3 1342658.7 1060462.5 1026104.7 769857.5 2067604.4 1288484.8 670098.5 633445.7 763525.4 531099.9 1392249 2989258.3 1479821.8 658947.9 1860330 1247853.4 870359.8 957459.8 1169907.3 746168.9 583230 678869.5 741337.9 1395353.6 547478.5 1623400 1055161.3 970971.7 1513521.6 495351.9 1129913.6 1084652 947132.4 978168.1 717827.6 1802571.6 791699.9 1669713.9 1633502.6 1924285.1 939631.6 685154.5 809061.3 984353.9 1096771.7 1766483.4 800726.8 539218.2 892613.5 1312386 509804.7 1218068 1148077.7 652171.6 1829227.2 530542.4 934908.1 832737.7 2541330.6 2387411.7 2680284.8 2470908.8 1866553.3 1920560.1 495543.4 1374676.6 1343662.6 871829.3 766853.8 613579.6 630181 462040.2 598360.3 1827256.8 1784117 780788.3 1568215.1 583631.4 936049.6 392724.6 788087.9 766179 1728759.5 637981.2 2296427.9 1960406 2200730.6 865218 941010.6 872280.3 2261450.6 1257227.3 638968.7 1587778.4 897758 678124.7 926059.5 1063887 1678397.8 886110.6 487635.2 1944604 1537039.7 1010035.8 736562.6 883033.4 1191055.5 1575478.3 957202.4 1915570.1 431586.3 1291266.7 1771833.8 1611469.2 1629132.3 1759008.2 708150 1933246.8 1066845.4 1543635.1 1243107.2 2473001.6 879951.3 2893690.1 997289.3 724046 1166936.2 700436.4 2259648.2 1160641.8 896257.3 952601.1 1761930.2 701091.5 1301563.2 2258831.1 853561.2 513652.5 695149 860486.3 478235.9 1093377.5 1059870 1887452.3 930586.4 1094088.1 781875.3 629711.8 596950 664316.6 1044949.2 1032614.6 888881.7 1181650.4 509818.8 615626 906945.2 851583.3 2040646.2 748452.5 117.0658_78.3 C16622;C19283;C19484 NN-Diacetylhydrazine;Diacetylhydrazine;N-Nitrosomorpholine;3-(N-Nitrosomethylamino)propionaldehyde;3-(Methylnitrosoamino)-propanal M+H;M+H;M+H Multiple InChIKey=ZLHNYIHIHQEHJQ-UHFFFAOYSA-N;NA;NA 117.0658 78.3 3;3;3 117.0676_81.9 1096330.7 1209440.9 156616.5 385502.6 2355338.4 3411734.7 253975 228762.7 2459282.9 2564564.5 718045.3 1592588.6 1913293.6 1188600.8 455682.7 460432.6 1307654.3 249773.4 610162.5 744046.7 673406 602669.2 724548.4 3196274.1 4866782.3 87795.5 230539.5 1791859.4 2380307.7 58893.8 266999.1 2028783 3231010.5 3252184.8 1252628.8 290818.7 2622295.1 2374157.7 169628 2791329.7 1999082.1 1038803.2 584206.1 1990672.1 386948.3 392729.9 756122.1 645466.6 234347 232951.2 1197110.5 1977734.6 1645507.2 1253428.8 145342.4 406266.5 426638.7 427251.3 380175.5 3922363.8 4489820.5 3546613.4 274970.9 440497.9 3132245.2 2900252.3 729164.8 987001.7 306205.8 3483387.1 3573707.9 615904.6 1415240.8 1106745.7 888250.3 906491.4 246751.1 2836987 968261.8 1481057.1 1331927 3065424.5 2925479.6 503976.4 1349646.8 2164299.1 354436.5 219072.6 817346.7 146333.6 704232.3 1184953.3 733706.6 544351.6 1119300.8 783158.5 545473.8 216106.7 198696.5 1430498 1507789.6 610563.1 574077.8 632391.8 2196972.6 1591279 1154841 916077.3 651480.8 1271403.6 2792827.5 833636 1098909.8 5615517.5 4946398.4 1236462 663941.1 688361.6 498960.9 581770 1759075.4 530291.5 609950.7 530744.2 565101.1 704261.6 2685768.6 644601.3 2477417.5 661848.8 492103.3 698007.6 4852520.6 658527.1 483175.2 596101.8 625687.8 0 511226 594422.8 674651.9 1231717.7 739940.9 2276014.2 2611705.2 1913538 1503582.1 963580.2 2611475.2 1843608.4 1925255.1 2092212.4 445353.2 842487 1371424.6 675675 2757072.6 885345.7 407138.3 615918.9 982003.4 1039400 2923284 420249.8 414220.2 1008660.6 470719.6 816476.5 660090.8 2981214.4 420711.9 828889.4 599137.6 1325329.1 597968.9 5551368.3 633643.1 1097489 658243.4 1186043 922219.8 430200.3 403312.1 5336134 890218.1 558548.5 3726260.4 485083.9 674872.8 577237.3 592219.8 698579.9 502956.8 770316.4 2753773.5 718543.9 2663743.8 1625918.2 1270643.5 1728255 727825.4 633939 1309316.6 609231.1 1432345.5 940159 1366348.6 4978831.5 988955 538958.2 1431162.6 1141627.9 2979641.1 1507842.6 1347645.2 959686.1 1006940.8 939891.8 616952.2 1129490.2 1861099.7 1489045.4 849753 755637.3 1228757.8 6479638.5 829378.2 724535.1 713156.2 919411.3 739676.1 1258102.2 425257.5 434223.7 0 535412 660840.6 3839784.3 648714.3 771872.2 712819.9 663177.4 800538.7 665661.1 487635.9 966595.7 689242.6 117.0676_81.9 C01598;C06551;C07617 Melatonin;N-Acetyl-5-methoxytryptamine;Atrazine;Aminoglutethimide M+2H;M+H+NH4;M+2H Multiple InChIKey=DRLFMBDRBRZALE-UHFFFAOYSA-N;InChIKey=ARSJQOAYGVNWEK-MLCWLASSSA-N;InChIKey=ROBVIMPUHSLWNV-UHFFFAOYSA-N 117.0676 81.9 4;4;4 117.0699_24.4 2265185.1 5210529.4 2763617.9 87116.7 1651484.9 1316505.6 101944.4 626628 512579 785462.5 14003051 228808 426554.8 117254.1 301899.9 675761.5 400400.4 416772.2 5012032.4 400105.4 0 687942.7 165060.7 5327809.6 2186863.3 5100352.8 9387844.3 3622101 816033.9 15326612.1 127941.1 746066.4 6938365.3 274733.4 1012106 6641683.6 5965852.6 211368.8 1235623.5 113617 2516880.9 17061.5 423550.5 230234.4 1330151.1 692380.8 228604.5 221580.7 6502205.4 2722821.4 6220183.9 8059947.7 3500788.4 0 663176.5 0 0 1766192.8 4821747.7 271622.5 0 5911500.4 1240329.9 1615843.4 0 235553.3 1115418.2 3547174.5 308735.2 613346.4 7847205.1 6672722.8 297392.6 0 8957485.8 4263982.3 1049683.9 914685.3 355491.9 578732.4 6203863 318195.9 420037.5 241306.4 6443585.2 173538.8 140013.5 2258885.4 515448.9 241973.6 0 4828141.4 999029.4 2057201.5 433306.4 1727568.9 96796.7 8426640.5 1242779.8 9183392.2 5722190.7 3468043.6 18476206.6 449224 3238902.8 107531.9 1333580.9 816803.3 0 0 29892.2 1179139.7 239455.4 0 7589493 172512.4 6093382.2 6021499.6 462827.1 339906.6 3408932.8 7024521.7 753551.1 3453214.5 1370976.9 72760.7 722918 256855.8 3992475.3 217816.3 138649.7 2525506.4 0 768316.3 483632.8 3225705.9 236232.3 35564.8 750860.1 425309.6 0 713651.6 2461220.3 1426258 1920162.2 338488.1 7555828.3 7734611.1 4847368.2 6874695.9 7190375.1 3237846.4 0 6069462.2 1139874.7 1835981.3 0 286458.7 0 2917595.9 3249824.6 205813.6 5726429.1 0 10599005.7 0 0 0 7945079.6 26774.5 642254.5 402751.7 0 11386241.7 0 10150835.6 7213671 10750.4 1046400.3 104645.2 1089814.3 241326.3 309151.9 2665483.6 0 1207682.6 1379941.3 643799.2 967736.8 420000.7 1200907.3 392731.9 1941309.1 0 203651 1414649.7 4044373.7 6468637.3 5994970.1 4257874.1 1658685 3111716.3 3142453.9 1866735.6 1460360.1 706243.2 839097.1 0 908716.3 16613263.6 1434564.9 1183001.3 1337470.6 1336400.4 2451088.8 0 856528.9 845400.1 779939 741161.8 890682.6 1612123.3 4326748.6 6819974.8 1158611.6 938982 6743735.2 3061995 0 781404 762677 2467720.2 0 1111888.5 782481.6 1677691.9 996547 847209.3 17752333.5 910385 860500.1 888781.7 795619.9 1829217.6 3810084.1 4384560.9 760133.8 117.0699_24.4 C17221 Trihomomethionine;2-Amino-7-(methylsulfanyl)heptanoic acid M+ACN+2H Unique NA 117.0699 24.4 4 117.0739_76.8 60092420.3 81669160 46607621.9 49200960.5 57669953.9 56377567.8 65061253.5 40728614 77563717.1 43380302 58018831.7 52582751.6 28986467 29244368.1 29309378.7 26530054 45071110.1 71823664.5 70794609.7 77552004.6 56928907.6 64536727.3 46582218.6 51170995.8 74156912.5 49146044.9 51251299 74686431.6 80002474.4 70114369.1 47757565.8 49737470.6 44330777.1 36954450.2 70586026.1 37868952.6 59156763.3 64331769.7 52366322.5 33766939.4 41481381.4 47523822.9 22185762.2 43948874.8 47323552.1 88621015.2 62293998.7 42035211.6 47894480.5 37081379.4 71751016 68866184.3 61482799 45211460.9 32525366.2 42735990 50970065.6 53575466.4 34633915.3 64599318.4 96009612.1 95560244.8 52721086.3 34239175.4 93260374.8 48238283.4 63972635.5 59472274.2 30296919.1 78948319.8 71665625.4 53180338.8 64736310.6 49176972.4 52856942.4 51688606.4 50713096 85514205.5 71791033.7 71749465.9 77508667.6 79984127.6 25037914.6 42597372.9 54928320.4 56384108.6 49468828 55066223.5 65346115.2 41411766.4 44850827 56027448.6 38843744.3 54547368.7 38775086.4 59927760.1 45726662.8 34505375.8 34632405.7 55199574 62504331.5 37446817.7 41185383.8 42570448.8 67147717.5 58094696.6 61198715.5 48506023.2 42467133.3 79905182.2 71947770.1 48799585.8 70391830.4 91775200.5 103882327.3 55694299.6 38169478 30856118.2 47286343.1 35851839.3 63320815.5 46340042 55634152.4 36128781.8 46042985 42476016.3 76817074.8 57776117 65422282.4 52406197.2 43831886.5 42297637 100674241 48257586.9 41878827.3 45769257.2 41997522.3 29125538.5 41053644.6 41793896.1 56187551 62089142.3 65539412 65354504.3 49144079.4 57195060.1 68825895 64835059 79417097.3 66263631.7 61682723.6 21796739.5 37505116.4 33317677 49851311.7 31384265.2 54980324.8 54863868.4 48397498.8 57026527 64103241.7 54466939.5 43872483.4 49271967.4 42283798.7 31134590.5 39295225 44450322.1 48658070.6 74833587.9 58090598.6 48838469.1 62304514.5 65351642.1 30224406.2 114356496.8 67977370.2 59000309.3 41327859.7 61210760.8 57939669.8 38725704.8 33861349.8 98490749.9 61414070.5 51068591.8 83979077.4 36502980 43697990 37167762.1 44511732.1 58068045.6 39524744 61634535 73500482.5 55936194.2 62593341.9 46391420.2 56908013.3 58707157.2 39125470.4 46486223.5 58485450.1 45276246.9 63849669.8 64070168.6 75065487.5 94842280.2 49762856.2 36444641.8 57037676.4 53561360.6 81299904.5 70448133.8 63878040.5 67342478.3 53335047.3 58814223.8 39032277.2 59897836.6 56209474.7 73759462.4 43421470.7 47216932 58027828.3 97184308.7 56707066 57992557.3 31126552.2 47803851 53441209.6 42992768.4 34534076.7 28153901.8 47577087.6 39946452.3 50930230.1 98629726.7 37051946.9 72794753.2 39179300 50200786 34596999.3 33581988.1 28919977.6 51305267.4 43568881 117.0739_76.8 C00148;C00763;C16435;C18170 L-Proline;2-Pyrrolidinecarboxylic acid;D-Proline;Proline;3-Acetamidopropanal M_[+2];M_[+2];M_[+2];M_[+2] Multiple InChIKey=ONIBWKKTOPOVIA-BYPYZUCNSA-N;InChIKey=ONIBWKKTOPOVIA-SCSAIBSYSA-N;NA;InChIKey=ARJPPNFIEQKVBB-UHFFFAOYSA-N 117.0739 76.8 2;2;2;2 117.0768_81.5 867424.7 0 295453.5 6656964.4 695189.6 5838807.4 0 5205185.2 0 1242030 326069.2 451194.6 1997013.9 0 2884542.5 1925219.9 6415102.9 0 1834581 1177296.2 1785634.8 1808524 655237.8 4767574.7 1335579.5 0 0 0 59262.1 5304657.6 4450747.6 2479522.3 2769394.7 2376235.8 0 3568053.8 1079919 0 2252355.2 9387470.4 2123925.5 1143096.9 5118981.8 1516043.8 2502810.8 1205299.1 1067973.9 1201756.5 1575263.3 0 0 2044421.1 764325 596934.4 3583020 240602.7 852516 778141.3 9200776.3 982854.7 1024565.7 2536162.8 136212.3 421490.2 1022390.5 1900290.2 1827449.6 1217433.8 2681379.6 1892668.1 734654.3 503456.8 554430.8 765615.6 356214.1 276522.9 1821300.1 823795.7 1520352.8 861409.8 3354020.1 1189954.1 4631420.3 8216071.7 1135430.7 3509325.6 1254409.5 2539315.6 1382192.2 869154.5 635817.6 211440.1 930538 1268629.8 5837051.2 1696174.9 6232463.8 1843245.3 0 1595987.1 950372.3 523676.6 1620442.3 4409507.6 498630.2 663637.8 315338.3 284573.7 2046533.3 1218944.8 4434362.2 2680899.9 345622.4 3003905.9 2008283.8 626421.6 9472009.2 0 4214876 1104162.4 1591523.9 6001207.9 290839.3 0 433531.7 336742.2 1147884.7 275887.9 1161314.9 408528.7 544220.5 308460.6 3543568.3 0 1142401.7 1596391.5 7880908.1 5768287.5 1985790.2 2344337.7 165686.1 852071.8 448898.4 2403119.1 954281 840157.6 408703.9 657781.8 1469664.1 408211.7 813934.2 3877576.6 0 0 0 8411748.5 0 3892901.8 2519438.8 0 0 139791.5 4608838.8 0 3699819.2 6980550.9 1387657.6 3239487.5 5821213 208768.1 0 2042265.1 315616.8 0 0 1895570 2064485.1 0 1815147.1 0 0 4326780.6 1628441.8 868926.6 1522789.7 0 690753.2 0 4624643.5 0 0 361960.3 1055316.4 0 226127.9 5703554.7 0 511213.5 59826.1 1747281.4 0 1110006.1 1043401.9 0 1271701.4 1293126.7 1643336.4 1255175.7 1166231.5 0 1253836.8 1452173.8 1190490.8 1590534.2 1468540.1 1257656.3 1323036.8 2647212.5 1164121.4 1391640.4 1187423.9 1145760.1 2447990.8 1002498.4 1079565.5 1179226.4 1813452 4541146.6 0 1038914.3 1179621.2 1115464.2 2927171.9 0 1161217.3 3275126.5 1629659.2 1298782.4 1724867.8 2073637.5 1282172.4 1004959.7 1302961.3 0 16024465.2 1015305.2 2479126.7 117.0768_81.5 C02077 Semicarbazide;Carbamoylhydrazine;Aminourea;Hydrazinecarboxamide M+ACN+H Unique NA 117.0768 81.5 4 117.091_106.9 1771761.5 894794.1 2214886.1 1574509.4 1663369.4 2100822.1 1522624.9 1100227.3 1965688 2384608.9 1313187.4 1051890.7 1695713.6 1627515.9 423859.5 430136.4 2292439.3 1099633.3 1596795.3 660502.6 1471803.2 1145743.2 1323009.5 437322.4 34557.6 1311204.2 1156055 1751812.3 2149949.5 1020476.2 2799033.7 227311.4 1546599.9 599292.7 234358.6 1325201.7 1922065.4 1191521 2021493.8 1907442.9 1546791.9 1726263.1 1405642.8 1068478 2307963.9 962192.7 1911824.3 1308105.9 283424 1533171.9 0 2543978.9 1609818.1 1599820 958829.9 1051135.9 1112627.7 1066348.7 1102622.6 1206113.6 0 1177347.7 940326.2 613039.5 716455.7 1409481.4 824630.5 1701567.8 1382370.9 1225143.6 1314040.9 2218359.7 1417879 1281667.7 2435376.7 1755426.9 2465153.6 1943705.2 1302705.9 1866810 1349820.9 1343613.8 2865054.2 418705 1532201.4 1489295.5 777431.4 2217371.8 928823.1 1295431.9 501911.7 966833.3 273351.5 629283.1 1345222.6 1575633 520312.5 1408049.4 602213.7 2533535.3 1608339.8 1362540.8 1448546.9 1957796.8 1785117.1 1734314.5 2297848 1696870.9 562254.6 3364203.1 1407565.4 2452748.6 919837.1 1270832.3 1063484.8 1400241.8 1263185.2 845543 1670733.7 573754.9 1135526.4 1399235 1031008.1 1208984 539678.8 1083958.9 730382.9 1262462.3 537026.5 2438324.8 309799.8 1410550.6 787391.3 3544535 1159784.3 1151536.5 1965588.4 871286 1257001.5 617233.2 1085747.2 361352.1 1161216.7 1106645.9 602424.1 792221.2 1493779.1 509743.4 1420877.5 831554.8 1573510.8 427715.6 666693.5 1618268.3 937800.5 1338735.8 1138872.1 1581634.3 1067825.2 818473.3 833480.8 1008302.6 718222.3 887696.3 1349685.9 1524534.1 683579.9 968798.3 928630.1 1139664.5 1357742.7 1180505.2 1133862.4 987582.4 450850.4 1429098.6 1915938.3 1175253.9 1763609.2 2465853.6 569643.4 973813.6 957771.3 1582373.9 2087028 1919778.2 4542281.9 1521503.2 2055014.3 1210102.9 1111403.9 838264.3 726702.8 831410.4 2387411.9 1146010.2 827717.9 1179045.5 1746574.4 1396169.3 874815.9 831431.3 1159871.7 1037988 1113400.7 1389303.8 1243821.6 1464045.6 972382.5 1217422.9 1293951.4 1603425.2 732365.7 1047118.5 1491140.2 1320590.2 670982 1171391.3 1430389.9 1046170.5 1609702.8 1318651 1419565 884988.2 827031.2 686928.8 1318424.5 678228.8 899942 1471508.1 1155007.1 714360.9 1175613.8 1217719 731193.8 657527.1 1139566.3 1546340 992374.8 1208334.3 1119754.5 3113692.5 4009859.1 1672024.1 1307880.3 3143795.5 3482751.1 117.091_106.9 - - - - - 117.091 106.9 4 117.091_185.2 3267032.5 2936179 4941169.1 3886258.8 1466299.4 3057253.7 2374972.1 2555344.4 1917513.2 2165149.4 1846904.9 857266.7 738305.1 951888.1 833363.5 1612568.8 2318205.3 975353.3 3123889.1 1397587.7 1914323.6 1522112.5 1834111 1788146.5 0 1712015.3 1373491.8 939787.2 1918545 1644605.3 2815660 1646651.9 1270348.5 1335520.7 1290835.4 1665880.4 1463595.6 1802081.8 1238602.5 1626690.4 2256914.2 1507290.8 445680.5 1658739.6 2335395.1 1828233.3 1700287.2 1582449.1 2031165.7 1464909.7 1700085.8 556175.5 949650.5 2726324.5 1463316.5 932078 1760111.2 2008129.1 1189416.4 1875141.1 1661869.6 1466722.3 1629886 1432468.1 805063.8 586310.8 1972344 2302300.7 857472.8 1416587.2 2913742.5 2122334.8 2230018.7 3575335.6 3390406.9 4522310.3 2064332.3 2642785.9 1079767.9 1077720.5 1351183.4 2066337.9 2425297.2 520296 1244666.9 542863.8 2480989.5 2078157.6 1792272.5 1266555.7 1979662.7 1931295.3 1360186.1 1205885.3 1710140.1 1308109.9 1399009.1 2066241.4 1936809.7 2172555.4 2641743.3 1044509.3 1354276.2 2442899 1367700.1 2259517.2 2696734.1 1986791.7 417983.6 4268230.7 1376621 2841411.2 1797099.1 1931151.9 1143318.8 1472850.9 2484891.6 1139231.2 1115062.3 1370231.1 1913176.6 1722922.4 1283504.8 1198975.8 2063518.6 1329741.1 1078360 1923302.6 1328389.2 2824395.6 771345 1816359.1 1531761 3561937.2 2900341.4 2336007 2044399 1888337.6 1254069.7 1698435.8 695511.5 1406816.6 1756601.7 1329015.6 1224462.2 1823316.5 585841.1 787840.8 1187859.6 1004176 2052176.7 1800287.7 1000722.9 2558180.6 1630785.2 1362360.2 1600074.7 1010907.4 1471352.5 1276999.8 1267203.8 2246649.1 1075690.8 1522776.1 1337647.2 874086 761247.5 1615968.9 1209351.6 2041403.8 2126803.2 1736968.3 1864384.2 1466292.8 1679399.5 2409464.2 1466188.2 1579346.1 1718171.2 2016525.6 1709096.1 1160848.4 440813.6 1148777.3 1913200.3 2826109.9 3960951.4 2196279.9 2054387.6 726450.1 1186149.2 1092187.8 1546828.7 1968568.2 4906604.7 1502800.5 2196177.3 1683621.1 2916413.8 1769799.6 1949297.3 1608194.7 1416803.6 1605505.3 1327513.4 2027258.5 1550611.9 1672800.9 1607986.6 1046015.7 1443702.2 1742176.1 1518084.2 1588406.4 1728395.5 1554129.7 1363655.8 1425993.8 1185366.2 1424690.1 1739048.4 1215671.7 1312337.5 2004917.8 1560042.1 1561235.4 1897185 1361964.9 1516617.2 1234389 862182.4 1221612.9 1503007.9 1405396.9 1774355.1 1329871.3 1411657.7 1455912.4 1741177.8 1707739.4 1826963.9 2947418.6 4326830.4 2117804.6 3207681.2 5446415.3 4554289.9 117.091_185.2 - - - - - 117.091 185.2 4 117.091_20.5 984417.2 0 2207389.4 1761647.8 0 3343288.9 0 0 25844058.9 26086203.9 0 0 0 0 0 2723521.8 55253335.4 0 7920471.9 0 0 21807639.7 0 57732.6 0 1704062.5 1757758.5 7711432.3 22754115.4 0 64707344.2 0 470383.8 0 0 357963 200507.1 0 0 0 26030726.8 0 0 0 24735096.4 3658361.4 3390526.7 0 1245601.7 1641408.3 0 1672948.9 11862818.2 11495855.5 2457243.2 1647937.3 1711218.2 1536053 2336285.3 3030967.2 1615862.1 1423740.4 1475840.6 5088231.7 2384790.7 1459426.3 1483637.6 1442330.9 3170864.1 2782313.7 2578436.4 2520357.1 3273096.2 2387345.9 10882113.5 8136727.2 2666568.8 2537655.2 2586901.7 2169541.3 2486107.1 2200786.6 44118367.7 2417833.3 1976242.6 1744974.6 2351882.5 41784170.5 4189481.2 2455372.1 1724970.2 3000119.1 1689323.7 1055524.8 1778752.3 2973417.1 1929305.3 11468316.7 8862224.4 2203700.2 900211.1 4703291.5 2632684.1 3634221.9 605206.2 793665.9 22814351.5 6096254.8 584357.2 47025186 648537.8 45223433.9 856232.4 527173.1 438954.7 679019.2 5266040.4 355870.3 8199241.4 498092.2 407001.9 433319.7 391947.7 3232879.5 781219.7 494763.9 375030.2 386115.6 361718.9 50308507.5 561104.9 4396531.2 270803.1 56995230.4 750682.3 3767167.3 24645797.7 326022.5 439245.6 482187.6 957958.8 405056.7 418713.9 841975.7 1161979.8 135098.4 3521430.2 3041046.2 201881.3 1378992.6 5885349.4 4520204.9 1710552.9 6442209 1489182.8 1669526.8 1519425.1 1443954.6 1457241.4 1408728.9 2000678.1 1473792.7 1436824.8 2615422.9 8445728 1469765.3 1338698.4 1469135.6 2657291.5 1483882.3 2709080.9 1590381 1879624.5 5182332.8 4668504.5 1925637.6 1687087.4 1787737.3 2537396.2 1683950.9 2488274.1 1755287 1624047.5 1571278.2 1600622.6 1592303.1 72653418 2031010.8 2035343.7 2101593.7 1650693.1 1494340 1824692.1 1615124.6 69334366.6 1599836 5321348.9 3772333.4 1754235.7 455609.2 10527290.7 9748998.2 19045767.4 3542266.6 794112.2 23150031 1057948.1 1015850.1 871769.5 2103455 1513027.8 1266308.6 966804.1 1295189.8 947122.8 2559086.3 741225.2 833449.6 2161880 695742.7 32998527.4 1325355.9 10093531 11324079.6 3644964.9 1141472.9 2437923.5 559985.8 997839.6 1296829.5 1762930.5 976452.2 1420134 1462394.3 967898.1 2586938.3 795685.5 1204402.4 4417904.4 1685083.2 3940587.9 5062229.3 31896797.7 10499224.2 8074841.8 6748144.4 8622983.5 117.091_20.5 C01585;C02948;C03739;C12293;C12304;C12313 Hexanoic acid;Hexanoate;Hexylic acid;n-Caproic acid;4-Hydroxyhexan-3-one;4-Hydroxy-3-hexanone;Propioin;trans-12-Cyclohexanediol;trans-Cyclohexane-12-diol;Isoamyl formate;Butyl acetate;n-Butyl acetate;cis-12-Cyclohexanediol;cis-Cyclohexane-12-diol M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=FUZZWVXGSFPDMH-UHFFFAOYSA-N;NA;NA;InChIKey=XKYICAQFSCFURC-UHFFFAOYSA-N;InChIKey=DKPFZGUDAPQIHT-UHFFFAOYSA-N;NA 117.091 20.5 2;2;2;2;2;2 117.1022_107.6 4006565.8 1611469.2 1208662.8 623788.9 1882366.6 1630708.5 1434989.3 1051623.3 1608296.5 1660678.8 1345770.7 1314112.6 1193699.1 1507923.6 1079131.4 1463027.2 1228703.1 1305181.3 1191471.2 1379981.2 776178 1065126.9 821132.1 1332240.9 1507840.4 877138.7 1140399.1 597409.7 1042658.3 481848 1079483.5 967818.3 1068209.6 804077.7 1188503.5 1325640 1244095.2 1114477.8 487480.9 1180805.6 933461.7 678533.6 1252441.6 1148453.6 738262.5 1140458.9 922303.8 597226.2 1055512.9 475200.2 573543.6 1046978.4 1503268.7 3318924.9 872727.6 1505144.3 574766.2 1134747.7 752024.1 1548043.7 961458.7 537572.4 540188.1 990854.9 658437.5 1168579.4 755140.4 1084711 959659.9 1040727 940775.6 731384.3 1696136.5 759899.1 2576683.9 1255697.5 689474.9 1153247.9 818840.3 1261374.2 1313063.2 1675651.4 919358.5 1644345.4 783800.2 972035.2 1453420.2 1238788.9 944518.9 1040755 1595798.6 1105729.4 1545741.2 1016210.6 647680.1 811283.4 920004.4 231815.3 675693.6 1596076 2384346.3 939529.9 973543.1 1190644.5 1357374.5 1425175.3 481634.7 782782.4 1580254.9 877475.1 421862.8 968751.7 914685.6 2030287.1 1291319.3 831745 1216567.7 2149802.8 1034248.4 632726.1 1383263.8 997717.6 560783.8 770654.4 547914.2 1417350.8 907102.2 1043940.6 406384.3 508405 1251181.1 1458104 1073091.4 930837.5 428721.8 1322698.7 923700.4 312136.6 1354910.7 1406428.9 1151903.6 762058 1419233 525055.3 1126928.2 1699763.4 1498893.5 1215349.4 0 453262 994909.8 249249.3 549331.5 1283806.3 982350.3 1078541.7 661798 806399.2 1410654.8 1073812.1 1100192.5 1002716.2 1116596.2 950049.2 1479865.9 1568612.8 296235.6 1458764.5 656008.7 1310004.5 377203.4 878800.3 1329575.4 799304.9 311605.9 1157773.8 1477803.4 1241146.2 1377142.3 807147 1345620.4 808606.3 842291.9 421747.1 966864.7 1366615.2 809502.5 1307125.5 831581 1257098.2 1672188 1022495 1427847.6 1067446 1009801.6 1097254.9 2472785 1790439.5 2985201.5 1977346.1 276180.3 1015473.9 1527161.2 638370.9 1394990.5 1194214.6 686599.7 262381 1239702.8 487908.8 1163139.6 1746201.1 565590.3 1481113.4 1747147 2096062 818787.8 1081276.2 771342.6 1018919 1883661.4 361504.2 372694.3 220690.9 1172113.2 1789215.5 1046542.5 1263849.9 1009313.1 573642.4 1772191.6 1077339.8 953458.7 855696.2 706136.7 1448053.9 695654.6 1406330.9 1570246.3 939447.8 1454668.1 950910.7 1479204.7 1315736.4 913908.3 843914.6 1003482.8 117.1022_107.6 C00990 5-Aminopentanamide M+H Multiple InChIKey=OTIAVLWNTIXJDO-UHFFFAOYSA-N 117.1022 107.6 3 117.1022_188 5965595.7 3089877.5 3990275.8 2090544.3 1553511.8 2151239.3 2238971.6 1589005.5 1790041.1 1759282.5 1346153.8 2545587.3 1736117.9 2250298.7 1698908.6 2304010 1905854 1594574.7 2012225.7 1604083.9 1989265.9 1333557.7 1859483.9 1459241.8 1619446.4 1141592.9 2231320.5 1529464.4 1493097.3 1845452.2 1157061 1413261 1753683.5 692009 2065609.8 2209716.7 2098701.9 1587573.9 1723974.8 1314946.4 1477005.6 1155167.2 1407720.2 1311440.1 1449844.6 1247347.9 1479727.9 1423912 1902858.3 1761905.8 2081004.2 3349010.7 2968894.8 1597435.3 2216880.3 1491545.5 180845.3 1344210.3 2268706.7 861635.8 2170909.9 1402730.7 1147297.6 1284846.7 2025652.6 1915907 1055391.2 1221523.9 684789.4 1589195.9 1972391.6 1835853.8 2171449.3 2268334.5 3676157 3061412.3 1165851.7 2004497 804494.8 1488731.4 1270153.5 1153325.3 1550983.9 2747014.6 1238973.3 2358696.9 1604203.7 1317628 1239874 2111926.6 1607602.2 2389609.7 1757329.1 2063565.9 757068.3 1514533.5 407697.1 2549410.6 2092354.4 1777242.2 3235945.7 2844717.3 2723342.3 624903.8 773965.3 2053750.4 1851471.9 2131463 1574441.7 1894470.5 1155670.8 1565010.1 1978182.4 1736247.5 1202515.8 1508732.8 2447951 1606890.2 1883125.6 1104480.9 1558196.8 1072220.9 298286.7 3383931.1 1593324.3 1428556.5 1663529.9 1751214.9 566305.7 2321728 1453314.8 2235136.8 1174203.2 1453795.4 411141.9 903939.6 944535.2 1668867 2395036.3 2147689.1 1832244.6 1819966.4 1550516.8 2250334.6 1551598.8 1432566.2 2647249.7 1586378.9 1913941.1 1853695.1 1387872.6 2056095.6 1307764.7 1603811.1 1392353.8 473006 511048.5 1574082.1 1588284.9 1664597.6 2821892.3 2500959.2 634599.2 1571423 1531427.9 2201840.9 1307463 1562470.4 775693.4 2772846.4 3101119.3 808346.4 1443563.4 1098650.3 1856837.2 3197288.2 1066222.3 2637600.4 1299932.6 1646537.6 1220132.8 1630366.5 1945639.7 2632843.4 1657173 2101364.2 1995612.9 1325818.8 2085805.6 1318863.7 1776527.4 2677638.7 1500639.5 2297119.3 84067.9 1159704.1 2356748.3 2555604 1824539.3 1264364.9 3067914.4 2150476.9 1221276.4 1129946.1 1607235.6 1715874.2 1784537.8 1938356.9 1713381.1 614757.8 1337817.2 0 1283317.3 1908948.2 1219545.2 1483618.2 1725034.2 2478246.8 1295651.7 2020369.5 1888379.5 2593700.3 2953922.2 3254065.8 2120688.9 2684106 1236661.3 1260278.8 1259413.5 2226707 1475401.3 1779910.2 900871 1129839.4 1937238.5 1491555.2 2412000.7 1372239.9 2357299.9 760574.5 2111733.6 1509382.1 1844451.3 1628883 1143419.1 879675.4 3093427.5 117.1022_188 C00990 5-Aminopentanamide M+H Multiple InChIKey=OTIAVLWNTIXJDO-UHFFFAOYSA-N 117.1022 188 3 117.1103_221.7 1271476.5 1940660.6 811881.8 1350163 915958.9 1083767.1 839466.5 1332658.8 1078700.8 575838.3 1239771.1 395269.6 847004.2 845748.1 532574.3 811720.3 730300 823454.9 1257248.4 871630.8 617503.1 710980.6 579315.1 1092126.2 846769.5 837581.4 870218.5 1075478.9 1024349.9 886093.7 270450 976357.8 1403813.7 1226888 1397430 1043212.6 1407963.5 1029256.9 1488889 1249284.3 834030.6 1847823.3 909670.9 1328651 1460920.5 1543341.6 979996.1 980996.5 774096.6 1628873.7 1512702.1 1050736.4 891955.7 1716129.7 936792.1 1119596.5 805420 984620.6 1514823.3 1519957.6 1001558.4 1778102.5 1189201.2 812546.3 496571.6 772818.7 407346 689463.3 599754.7 1036749.4 928430.4 861391.6 1670555.9 854082.7 1463938.9 1420381.8 1413209.2 671657 1256499 549722.3 1354701.6 912253.9 934697.3 717371 1520163.2 1053439.9 766938.7 1002797.7 1344226.2 1228145.9 822196.1 548863.6 532235.9 1083875.7 938872.5 1403232.1 815890.3 678450.6 1037774.4 1226607.1 1155309.5 1414321.2 2076697.8 1374774.4 950092.9 949502.7 761248.8 1213266 810186.9 1347735.1 934321.3 1283505.3 1051901.3 903276.6 458011.9 570205.7 1104674.1 1000614.1 931885.8 204682.5 1534419.5 365223.4 718383.4 1292258.3 958212.7 731127.8 594869.1 988421.6 861494.5 703725.7 799834.2 1064224.3 650647.2 1308467.6 1294176.8 1353801.9 1185412.6 872526.1 1186807 1449021.4 587138.1 1529779 1024232.9 1386165.7 990685.6 994163.7 1232546.8 1094601.1 1158876.7 980367.7 1170631.4 876502.6 1170848 1594637.8 987364 954616.7 798371.6 1544245.3 1083558.3 856368.5 1365488.6 1066681.2 960661.5 995262 776362 608748.5 715104.9 543747 390623.8 1133022.6 613991.4 957146.8 1142870.3 1008245.7 1059031.5 1683877.2 2166891.7 1478740.5 662723.2 1070322.5 1248001.6 1481545.3 638530.9 1169133.8 1422839.1 1605956.8 1632403.4 740448.2 569584.4 977039 732642.6 801443.3 1426358.5 902056.9 1540059.2 1448211.9 1390954.7 1234123.1 1209244 1585086.7 1144201.7 682221 781325.2 1006321.6 793057.1 485202 946026 1338308.6 642455.6 646567.5 1047763.3 1515792.5 1970771.2 887296.2 1382471.5 1262446.8 1741143.3 899001.7 1541356.4 1569213.6 777581.4 691345.4 1089246 1586638.2 539380.4 1188063.2 1309685.4 799544.7 379011.1 648963.3 1504633.3 585143.8 1155282.1 1066722.7 995973 1031895.2 1069147.2 884131.8 985608.1 971398.6 577769.5 1200368.4 1143265.6 1130372.6 1136196.9 1008383.7 1349765.1 117.1103_221.7 - - - - - 117.1103 221.7 4 117.1103_24.8 2375001 1074001.2 750230.3 1593888.3 1589344 1673194.1 1454227.6 2558342.2 1455945.9 559196.1 211661.2 1308829.6 1711251 1409651.4 1519559.9 1631918.9 1441012.6 1990921 665644.8 1393786.7 1113863 2007885.1 1024709.9 1662862.3 2051862.8 1337556.7 800611.2 1704973.5 1620143.2 238316.4 2273650.6 1779019.5 1374303.6 611199.8 398758.1 729885.1 1286585.4 1795341.1 2179230.2 1087716.4 729971 1334599.9 1625402.1 1046668.9 940196.2 1556104.7 842437.9 1681367.6 2470223.6 1311793.7 1591994.5 701603 1144693.3 1384297.7 2197090 1500026.3 1069011 1557048.2 2149637.9 2232902.8 2008936.3 1207302.1 1349267 2282459.3 2544516.6 607131.5 1834707.9 1333741.5 2120659.8 558295.1 1215113.3 1617062.5 2151078 601570.7 1495727.3 1922127.2 2100586 1677020.7 1628350.5 594135.8 1140171.7 1243847.1 464936.9 648434.5 796501.8 1202710.9 1328907.9 937125 1404373.9 710986.1 775808.1 651548.8 1452467.4 582004.7 1448273.5 1260327.2 2292754.9 990082.7 1778869.6 1384137.7 1488160.8 1109556.9 1515741.4 1259616.5 1357357.8 841335.5 1651709.1 1911619.8 838882.2 1325362 951992.7 1435455.7 1950382.7 1492842.3 890930.2 1275351.1 1543251.6 2201088.6 2352100.1 464678.8 2053610.4 2712729.3 1641447.2 1304406 1336317.4 1267108.9 318693.5 1361162.5 1015498.9 1292912.6 2112160.4 1836003 1709123.9 2359629.2 1795680.6 1712078.9 1368998.6 212441.5 423729.1 460184.6 1698287 1000013.5 1813211.7 1138787.3 1526917.1 1118282.3 1106839.3 883902 862215.9 1057698.4 511808.1 840241.1 2100913.9 679071 133742.4 713883.1 1448511 1539957.3 2020472.9 1073030.4 1337943.4 679703.9 1081866.7 1080785.8 1723288.9 851845.7 978215.9 1406893.7 1363563.3 1256430.6 149140.3 1430635.9 2364067.3 1148725.2 1518423.5 1549865.1 2117027 2115753.2 1890239.5 1860856.6 1348450.8 1994906.8 1489444.2 1680518.9 1754294 1808293.1 2413065.9 1212123.1 1752304.6 1018265.7 1516452.7 1293045.9 2341281.6 1690563.3 1523731.7 1512851.1 994617.4 470608.9 1950682 2330464 1211369.6 299233.7 1397161.4 1601560.9 1652992 1612238.3 1014635.6 1585484.8 2287388.9 1886052 1839484.4 1453465.2 1071794.5 1964862.5 2277087 978462.6 2004586.7 791744.8 1052249.4 1440198.7 597967.9 1791440.3 1555008.6 1384096.9 1447873.4 1616712.6 695732.4 2048539.9 1337852.7 1490697 973414.4 1609219.3 628145.2 1390438.7 135762.9 727260.3 1342391.1 1766939.5 1096312.2 1219268 3070597.5 1732076.6 998021.5 1875091.2 2203540.8 1459882 910935.1 117.1103_24.8 - - - - - 117.1103 24.8 4 117.2116_42.5 0 3261534.4 1798818.5 145630.4 869519.2 0 0 0 0 2231961.3 2624640.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10348860 0 0 2901009 0 527192.5 676880 0 0 0 0 0 0 0 0 0 0 0 0 0 227746.8 637190.8 0 0 3868241.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6230844.4 0 1861423.7 7798332.9 2753643.5 0 0 0 0 6238943.7 1445294.8 0 0 0 0 0 0 0 0 2684016.4 0 0 0 0 0 0 884420.8 0 0 397934.3 541751.7 3717879.9 1565422.8 0 0 2341848.4 0 1050540.5 0 1885613.2 2893708.4 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 653511.8 767226.3 5323579.5 0 0 0 0 0 0 0 0 2112019.2 1160148 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117.2116_42.5 - - - - - 117.2116 42.5 4 117.576_83.2 0 2767862 1453732.4 1580217.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2740158.1 0 0 0 0 0 0 2038284.4 1965446.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1358748 1292443.6 3510564.9 2756125.4 4064032.9 4248604.5 0 0 0 0 0 0 0 0 1079713.7 0 0 0 0 0 0 0 0 0 0 0 3024362 2989472 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1594690.9 1668421.6 2007570.7 2588902.9 2073800.1 1896992.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1771303.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3207068.4 2791974.8 4665873.7 2258505 2271076.2 840793.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2804522 1110787.3 0 992128.5 0 0 0 0 0 0 0 4963351.9 0 0 0 0 0 0 0 0 0 0 0 2004076.8 1805612.9 2212345.7 2549899.5 2188746.3 2162275.9 0 0 0 0 0 0 0 0 0 0 0 0 1182672.7 0 0 0 0 0 0 0 2760321.9 2926927.4 0 0 0 0 0 0 0 2748641.1 0 0 0 0 0 0 0 0 0 0 0 1146238 1097684 1087768.4 0 117.576_83.2 C05026;C15700 N3-Metyladenine;gamma-Glutamyl-gamma-aminobutyraldehyde M+2ACN+2H;M+H+NH4 Multiple NA;NA 117.576 83.2 4;4 117.7438_62.2 887424.9 6276293 604901.1 1003934.7 4985900.8 1536732.2 3986012.5 2589730.3 4271544.7 1825885.4 836390.7 1114353.3 904944.1 1055994.3 739328.7 1832762 2547342.5 3116340.1 1605698.3 1268191.3 1105966.8 1510233.2 5567509.7 1377610.1 1421004.1 2002087.2 5551981.8 1374597 1057482.7 1583778.1 4960911.8 1946701.2 1224110 1564507.1 1767255.5 1767906.3 1824629.1 4229518.9 1888792.7 2287978.1 1699135.7 1763501.7 1624808.5 1562407.2 2152684.8 1671933.7 548019.8 1954048.7 6583103.1 835851.9 2045776 3288078.8 7616701.3 6954961.1 1119665.2 1242171.8 1125284.5 1645692.4 1040893.8 1938212.9 2029707.4 3612519.7 707078.9 2897886.6 3088782.1 1705201.6 1272357 2311843.2 2975603.7 1315176.6 1346173.4 1326070.3 3084715.2 1899367.7 2980563.3 2292608.2 1163808.5 3549204.5 767987.3 1292483.8 1802276.4 1264262.9 2660098.2 318926.2 2316851.2 1999380.5 1017464.9 2245352.5 1494953.9 4939736.5 1118898.5 1283386.9 1071604.2 1411884 3198698.4 1374457.9 635684.6 724235.1 2499040 1570676.2 4827206.5 4567485.3 1085969.8 3593045.3 1459646.2 1259754.8 1230795.7 4619717.4 1643320.9 1898648.7 1430241.9 1569432.6 1234854.4 1925731.8 2792955.1 1444340.9 1171451.9 3054640.7 9203702.8 1446071 1263519.4 2907316.9 2963528.7 1029992.4 2012191.8 1057319.4 4860101.8 3543423.1 1214250.9 1849451.8 1429531.1 1782817.2 1724031.4 1355405.9 1016850.9 1578945.9 1101564.9 0 1611726.9 1560140.4 1602548.7 1694119.3 1352460.8 1282350.2 1610750.4 1223730.3 1356181.9 1133252.6 1044203.3 580827.2 809230.3 301467.4 1512894.9 1467877.4 1597220.8 2142349.4 1057545.1 2226381.1 1054250.5 1158162.7 1334678.4 721146.1 6967255.3 1189960.6 2384021 2320591.1 1335574.5 2504002.7 1003950.5 1076754.7 1343819.6 1445202.3 1579430.8 964520.9 8464288.9 2409865.5 3236561.1 2487184.8 2527164.8 2458655.6 3754575.9 3912632.7 2482773.3 1692310.3 992683.2 1743503.2 3793656.6 1711870.4 3848507.1 1857814.2 2019504.3 1751322 1636662.5 1939382.5 4292898.4 1743247.7 1662733.4 1401338.1 2672368.5 2265114.8 1624664 5012954.4 1647383.9 2099304.4 1978540.8 1491640.5 1438450.1 1694490.2 1584804.9 4629790.9 1487433.1 2052057.5 1716196.8 1343283.2 1213478.4 1733450 2180157.6 1615384.7 1503828.7 1578161.6 1379374.6 2498285.7 3060647.4 1093508.7 1121323.8 1411814.9 2336288.6 2726406.6 1901661.9 2292874.9 1401839.9 1155093.7 1333004.5 1330016 0 1715557.1 2293387.3 1293739.7 10223903.6 1637848.2 1685325.1 1281715.1 1376728.2 2110839.6 2896478.2 5980899.7 1630264.7 117.7438_62.2 - - - - - 117.7438 62.2 4 117.9545_111.5 7788141.7 27436799.4 22467127.9 13452470.4 29682408 34598468.4 28484041.9 17642229.6 28317564 28101922.4 25951502.3 24713067.7 18702901.6 29893804.4 23355647.2 29223587.8 29545746.2 25119714.2 24994176.8 18071006.6 24185732.1 28987489.9 31677295.1 29535069.1 30942953.9 20813082.4 19451596.2 25000450.1 27966234.1 25375480 23466174.4 23169272.6 26066499.8 27801233.3 36664160.1 25183684.3 24699664.3 25144972 26057022.4 23621402.8 23183628.4 28353778.4 17241549.1 10660490.7 16764135.3 25090869.1 23573994.5 27864548.5 26708706.9 11910409.3 25445435.5 39691289.4 26356286.8 32718921.4 22670854.5 30247864.4 20440396.6 20887588.7 38522692.2 15371021.1 27652112.9 29818682.5 30456925.5 24472642.2 29232109.1 25212600.3 30624063.8 24019867.4 27148921.5 23644484 25626460.5 22718396 20157257.7 21833575.6 30467257.4 27446911.8 21797356.2 18175539.8 21307095.7 21908467.6 23588678.5 21783225.9 23403228.6 21631068.6 26312961.9 22023411.8 19148357.3 23898545.6 22613537.7 30816879.8 30330118.4 23423317.3 22028073.2 35243560.9 27831718.3 20925423.4 18182246.6 11220802 15304822 21745739.4 29404989 15192396.6 27582031.3 28403880.6 24484377.8 13164886.4 20457601.3 15458129.3 36417818.9 28844416 27509930.4 23113864.1 20942435.3 21238684.1 27087283.5 22163061.9 23555028.8 23339919.4 20993082.9 27186494 32957566.5 23955086.9 33770811.8 33773820.7 22957567.9 25825463.9 33881595.9 21525798.8 20374536.5 20154269.6 23866220.3 22432916.4 22144302.4 21142087.4 22896687.9 26013815.7 20774269.9 28677249.4 29080180.5 23272852.6 23675065.1 19588536.2 22625186.5 20926615.5 24197921.6 26470259.9 36542035.6 36808700.9 20800566.5 37504138.5 46814952.3 19951338.2 29751106.2 21425712.9 29875782.6 33152014.8 28248305.8 24259365.8 21534210.5 31643199.6 29299793.3 26722927.9 31621712.1 21193790 35197030.5 31659131.5 27868098.4 21766256.7 23052431.5 17110235.5 22880689.6 23503686.5 24904098 31061800 21179712.5 23271561.1 21893436.5 21295492.2 20962498.5 25571592.6 23451864.4 20537767.2 22001426.5 22294700.5 20668201.9 21122453.5 20984875.8 20569020.7 19865388.2 24715458 19970143.4 20449635.5 18858679.5 19162833.9 26378795 23412004.9 20660168.6 30743413.7 16627692.8 17642533 25482342.2 28250334.4 23649152.9 45333402.6 23807471.5 24280958.1 34749575.1 22058780.8 18454962.3 19494540.1 19668246 27043426 33880671.2 23063502.8 23264419.3 16362512.5 22210489.5 23345468.1 23747512.8 21487425.5 27368834.3 29160247.8 20025503.3 23999534.7 22544858.8 23855848.5 34703925.1 22968874.1 21347140.9 24537751.1 23574972.4 22703023.7 12908803.3 26946471.7 0 23887520.1 22672434.5 23196794.3 22812575.6 28071643.1 23434483.8 34703937.5 21024719.3 20783859.5 14956789 20318871.5 25552458 117.9545_111.5 - - - - - 117.9545 111.5 4 117.9595_191.6 774100.8 1597103.5 1500661.9 987290.4 1309941.5 1305247.9 866923.4 689602.8 2645258.4 1456105.3 1635147.1 1192029.7 1745212.6 2558198.8 1556448.5 1227113.3 1051400.1 885181.9 1811003.7 1372526.4 1311370.1 1012295.2 1144270.7 702628.7 1408499.7 829870.4 984123.7 1042265.6 1724837.9 946762.2 1116596.8 1153474.2 1470257.9 1487794.8 1481192.8 1338872.4 1425704.4 883231.2 1099803 1325327.7 1326829.3 1440716.6 1402930.8 2168078.4 1109141.4 867602.7 912340.3 1027844.6 1090785.6 1080982.7 661559 0 0 0 1343642.7 1017852.9 1251742.3 910602.1 1318192.3 286623.4 1590310.5 1494790.4 979691.4 1202850.5 1553722.4 682191.4 1131482.1 2199152.5 1664031.1 1606438 1539077.4 1826447.7 1389185.3 1486070.6 693296.2 1682600.3 631833.2 1054954 1299674.7 2267100.8 1449218.7 1465837.7 1135839.1 1508831.6 1280808.3 1326256.1 1776979.8 1931182.4 1183463.6 846568.8 854463.3 995984.1 1257383.2 1144256.4 876833.1 1631730.3 1260125.9 1315529.2 1598928.9 527914.2 474663.1 1495402.5 1833949.3 1237695.2 1522342.9 1764014.8 1612975.2 858343.3 1062726.3 907853.5 1368550.1 1414915.3 2036976.7 1255310.3 1569732.5 1064878.6 1341589.2 725202.8 619271.6 1832746.6 1318440.3 1684881.9 1542137 343936.2 969456.8 2120793.5 1000583.7 1166266.5 953848.5 1676673.1 1778757.9 1357220.3 1456772 1347307.1 1277262.8 1232784 1133076.1 1590932.2 1150722.8 1224119.9 777486.1 1206200.4 1305840.3 1254755.1 1141453.3 2151678.6 861225.8 0 0 1173064.9 705997.9 1177211 1301590.4 1474848.9 3389677.3 1406265.8 594149.9 1186557.7 1880580.6 1166397.8 1188955.7 1376382.7 1400235.4 1276134.2 1284294.8 1531353.6 1157571.6 1118852 1296570.4 1179366.3 1229792.6 1237753.9 1539640.7 797290.3 1356465.2 1219300.2 1036860.4 1530009.1 1180054.2 1397509.2 1038058.4 1331318.4 1087252.7 1356379.7 1349579.7 1314582.9 2448753.3 1879807.5 1272741.5 1239796.9 859502.4 1131121.6 1015474.2 1007164.6 1433600.7 1135436.1 979269.3 1460315.6 1131173.1 954633.9 333457.1 345731.1 1164727.6 1470016.5 1075735.2 1109947.7 1374720.2 1682284.2 1140382.4 1312376.7 1420112.1 1661970.6 1858115.4 1279576.5 1424019.2 1182419 1355494.6 1496597.1 1029786.3 1407588.7 1302875.8 1830357.6 408805.4 302138.6 1132227.3 1499499.2 1380444.7 1237876.3 1248656 0 2099326.3 1482226.6 1321982.1 1218220.4 2030611.7 1356822.8 621897.7 1397143.6 1654801.3 1378485 785395.8 1524459.7 1244543.5 1659644.5 1038244.9 765003.8 1425834.8 117.9595_191.6 - - - - - 117.9595 191.6 4 117.9595_292.9 3230326.2 3694485.1 2967595.7 1865186.1 3542713.1 5772363.3 3649915 3174851.9 6966640.5 5775955.3 6296510.3 3029498.9 5514210.6 3770121.1 4881368.4 4371812 3138508.3 5347199 4780046 6758098.2 3494812.7 4615746.6 3528436.1 5103384.6 2104645.7 2935193.8 1579401.9 4031669.9 1762884.8 2547814.6 2627828.9 3499428.6 2489694.4 2498871.2 6878488.2 3366203.4 3552807 3267476.3 4371864.3 4697483.8 3805670.9 5049891.2 4388346.2 3948930.4 3639241.3 3537940.7 3485731 2864754.5 2809060.2 1904804.6 1329878.5 0 2028666.1 0 2163794.1 3085359.4 3057398.2 4310366.7 3992150.6 5371585.9 4872834 3039783 4779752.5 3466775.8 4041788.4 5022017.9 3293927.6 7492227.7 3027657.7 3168071.3 4273416.2 3004588.4 4641897.6 5660349.9 2643121.3 2038094.2 2307720 3941299.2 4690136.4 4107834.4 5320667.6 3458052 4773329.1 3219485.6 3460301.1 5314314.3 4240585.7 2547275 3724590.2 2663990 5207160.3 4859109.2 5674800.9 4214524.6 3875336.4 4008527.5 6727210.9 1357257.5 706218.1 1513752.2 1292430.1 952057.4 1070117.4 5529679.9 5816986.3 4750857 5212352.2 3837310.3 3999966 4076522.9 2723809.3 4012282.1 7373342 4036006.4 4940352.7 3643139.9 3983645 1933440.1 3788811.9 4179758.5 4446412.2 4280935.8 5432110.1 1389771.8 3372371.3 4491945.6 4668988.9 3186203.4 3720015.1 4720600.8 2838760.5 3897793.3 2846525 3653907.8 3311863.6 2828327.5 3640592.5 6395511.1 5737269.7 2987917.5 6087959.5 3245600.1 3399808.7 3349313.1 3891845.1 5741858.8 2840888.9 0 0 678007.9 1721999 3624931 5735058.7 3479783.7 6138683.1 3781938.2 6071801.3 2857145.7 5852228.6 5293984.6 4727310.3 4828879.2 4812256.4 2626402.8 3974639 5133579.7 4208806.7 4487678.8 3394301.9 3486926.6 3990086.7 3979387.2 2142440.6 2230090.9 2465444.8 2315453.6 3099990.8 4238149.2 3710086.3 3731990.4 3804670.2 3797304.7 4793080.3 3385357.7 4252672.5 3636056.6 5638471 5175633.4 3699832.9 6229053.9 3796254.6 3756157 2137875.2 2838772.9 3766715.4 5946024.9 1786102.5 2973681.3 795422 1961893.9 1388455.6 1385801.5 3483698.7 4827354.7 4415480.4 3885720.5 3280826.3 3590447.9 4704644.9 3178284.5 3198813.7 4141003.4 7874726.2 4384685.9 3789485.1 4722949.2 4905694.6 4685460.2 4594650.7 4264204.1 3155388.1 4349533.9 1128392.3 578003.4 4027883.4 4345710.2 3233975.5 4724933.7 5459465.5 5751513.3 5115478.6 3140526.9 4774260.3 5847775.4 3944616.1 4730401.4 4246640.8 3486244.7 2474015.4 3177291.1 3988511.8 4069168.1 4890830.4 3661292.8 2227384.6 1051928.7 3944157.8 117.9595_292.9 - - - - - 117.9595 292.9 4 117.9904_99.5 0 0 0 1323459.9 1092623.7 0 1220417.1 754252.6 0 0 0 0 0 0 769677.7 0 907612.4 0 0 0 0 964393.1 803699.6 796797.1 0 0 0 1209181.2 1664731.7 0 6666602.1 0 0 0 0 0 0 1641851.2 921527.2 0 872186.9 832630 0 0 866296.7 0 0 855990 0 0 0 0 0 0 0 1084800 0 0 401501.6 337611.1 1984415.9 0 617627.6 952758 0 2342883.3 445000.3 496424.1 0 0 0 0 0 501819.2 2523777.2 0 0 835870.4 0 989538.5 0 2441285.5 1211645.9 487380.8 692234.6 0 891765.8 0 709647.1 0 508825.1 2572571 0 453258.5 2019777.6 0 2054988.8 2394179.2 0 0 0 2083774 2539222.4 532855.8 2100000.9 0 0 0 797966.3 0 748506.9 2919067.5 0 1107824.8 548615.2 757760.9 0 452774.8 197770.9 329532.1 1275356.3 913645.4 637974.7 1896699.4 593705.5 297888.2 1141493.4 1046620.3 1122440.6 379624.5 0 0 0 0 1673159.8 0 655786.8 0 0 2502707 816446.3 558584.9 596410.8 0 620228.4 2974454.8 2311405.2 0 0 0 1013512.3 0 0 0 588592.9 392849.1 0 1254478 0 627383.4 0 0 0 403274.6 437295.8 0 805520.1 0 2688321.1 0 0 1734892.1 0 655980.2 0 0 0 4209506.4 0 0 0 0 0 0 0 0 0 279464.6 911894.4 0 0 0 1428571.1 0 4676678.2 485160.8 0 709763.6 0 0 647092.5 0 0 599881.1 0 0 375269.5 0 0 0 5278297 1264764.3 0 0 1425910.2 568735.6 0 1104289.2 1608164.8 970581.4 0 1709614.2 0 0 175940.4 0 0 1509345.3 579836.1 0 0 0 788537.9 308747.5 0 519040.2 0 2824410 0 388108.7 0 411883 2625722.4 0 0 0 0 117.9904_99.5 C18606 Potassium bicarbonate M+NH4 Unique NA 117.9904 99.5 4 118.0386_62.3 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 866660.7 0 0 0 0 0 0 1283833.2 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 347665.2 0 578422.2 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 1076576.8 1248288.1 1486123.1 1076667.7 760953.4 789379.4 3006004.4 0 580289.3 0 1414814.1 499718 0 756859 882775.1 1025520.8 0 873582.3 915618.9 690559 583278 4615457.6 629239.4 0 1150748.1 594769.2 1451313.3 673136.9 0 518763.5 0 897791.4 886865.4 764557.1 0 0 727664.9 732893 953308.9 1128967.5 1965864.2 1409343.1 1301108.1 0 790372.7 0 579740 0 1011201.4 1004174.8 3946860.1 953920.7 0 620610.7 411317.5 0 0 870974.1 593991.5 0 0 0 0 725875.6 0 1038064.4 1170488.3 339441.8 788178.4 1066422.9 0 0 0 1188003 0 2566563.3 1038616.1 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 0 118.0386_62.3 C01693;C04185;C12468;C15566 L-Dopachrome;2-L-Carboxy-23-dihydroindole-56-quinone;56-Dihydroxyindole-2-carboxylate;DHICA;3-Amino-47-dihydroxycoumarin;D-Dopachrome M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H Multiple InChIKey=CKZOQLKEDKSKJR-LURJTMIESA-N;InChIKey=YFTGOBNOJKXZJC-UHFFFAOYSA-N;NA;InChIKey=VJNCICVKUHKIIV-UHFFFAOYSA-N 118.0386 62.3 4;4;4;4 118.0469_133.7 11262542.4 12028993.6 9236864.7 8571928.2 6458976.3 5856257.2 4490436.8 6303602.2 4270160 3565910.6 5198096.5 6059865.4 3733616.1 4939888.4 3177461.7 4592921 4915144 4916591.6 3270119 4327194.7 4355729 3979026.3 4256420.7 4632175.1 3642612.2 6022378.3 7207397 5635704.4 3515566.5 4273554.4 4380914.2 2592597 4637315.1 5947552.3 3462872.4 3187494 4350745.2 1853750.8 4073506.3 2398462.3 4305224.7 5520320.6 4852098 4817363.8 5647330.9 3681003.7 4271442.4 4115176 4875692.3 6924851.4 7625921 10919136.8 11320300.5 12131824.6 4719642.2 4943571.3 4742353.2 3393083.8 3968663.6 3929953.9 2615326.1 5340334.4 4141852.1 4067757.2 4872021.1 5501024.8 4907839.9 2957506.5 5175460.6 3077946.6 5480929.3 5586702.1 4168571.8 4102430 5232547.2 4227910.1 5672973.7 3184349 5618577.2 4220701.9 3773469.4 5075670.9 4959409 4523713.5 4959890.1 5269096.2 3027146.9 4108514.6 5026784.5 5112805 5100620.7 2901197.5 4263686.3 4873030.8 3874756.3 4888853.4 4226362.4 6706843.4 6427506 9804379.5 8276892.5 8407074.6 3777865.2 2293249.2 4530102.9 5697053.8 3215490.6 4933411.2 4044512.6 4932168.7 4677187.4 5335798.8 4569378.4 5188494.5 5669546.7 5582411.1 4487475.2 3018439.7 4287305.8 5080576.2 3027188 5103886.9 4723861.4 4556966.6 2050413.6 4853577.9 2375597 4322272.2 5277781.1 4724787.7 4606670.6 4232546.9 4354979.1 5413292.8 4612830.3 4549607.9 4138830.9 6266922.3 0 4885925.9 0 4675405.6 5255325.2 5019976.4 4549763.7 4681196.2 9240954.6 9146017 13087552.2 8317246 9993836.5 4613544.9 4108036.6 5440141.9 4343639.4 4328063 4938329.6 6349111.3 5075269.2 1224113.8 4724715.1 3884010.3 0 4364469.7 4390423.4 4505043.4 4631969.9 3266299.1 4871418 0 3535668.7 4541623.7 5081986.3 9128458.8 6602253.3 6068497.7 0 5591296.2 4754443.1 4328624.8 4639450.6 4482676.3 5085966.5 5473891.6 5842784.6 4277213.4 4632825.1 4144035 4311227.3 4090894.9 5066087.5 2510639.1 3781061.7 4475408.6 4750641.1 4760370.5 8098179.7 5677755.9 10919354.1 10161204.5 7750165 9217038.5 4676696.7 5399303.1 5109061.9 5059588.9 4352853.7 3225194 4177462 3871192.7 4205557.2 5447236.8 3966759.3 5859965.7 3820113.1 4227520.9 4243197.8 4604375.6 4150151.9 4556939.2 4501617.2 5315172.3 10044165.7 10851160.5 5064100.9 5016418.5 4954903.5 3122343.5 2279443.1 4297536.3 4149981.4 4368384.8 4317391.8 4649136.7 5477831.4 4850914.3 4441491.7 4067576.3 4049082 4870192.4 5947291.6 3236966.4 5370951.6 7188634.7 6322946.8 6636481.4 1993397.8 118.0469_133.7 - - - - - 118.0469 133.7 4 118.0469_266.9 1994212.2 3049685.1 1236115.3 2070259.2 1655925.3 1845998.3 1195912.2 1627015.4 1298986.2 1442004.4 1034597.1 1535824.4 1573615.3 724032.5 874592.9 1255106.2 1303463.8 1481071.8 1691014 955189.3 1136029.1 1877584.8 1339794 988748.5 1347115.4 879851.9 1913135.9 1142901.6 512679.9 1547157.8 1040137.7 1830483.7 990846.3 1358719.8 573452.7 723224.6 998873.3 1146393.4 1150075.3 660778.6 591927.3 590508.9 853850.7 819764.3 934174.7 1125620.2 941832.6 611342.1 1563303 1231902.6 1747233 1497281.8 1370053.4 2167637 1877014.6 1438501.6 1486938.2 1466115.8 225347.1 1084028.7 1191848.3 500570.7 1266026.7 1725179.6 1327089.1 694614.1 1233214.1 1982914.1 1174065.1 1721793.7 1948387.7 2584363.4 1163329.6 1858727.5 1283096.8 606911.9 1198756.2 1475633.6 887947.9 1161205 1176920.5 478224.7 722394.6 1782718.4 1754740.4 749826.7 1094923.4 903635.4 862457.5 1467552.2 1012714.1 984512 535675.1 1329780.5 1454692.1 980415.9 825189.5 749897.4 903783.7 1044615.6 1441567.8 1161874.8 784279 1517734.7 966629.3 1528078.8 989062.7 2006443 1029883.1 1244563.4 742892.4 1871962.9 1526099.6 631026.5 1263343.9 1691386.7 1693471.9 1596278 586113.3 1060247 959625.1 1230963.1 1091089.7 1189398.1 1112344.3 471445.1 746152.4 1279541.2 805828.6 1297739.8 748319 993755.1 456362.7 617257.9 1243417.2 856743.9 1316854.3 2700056.7 0 499650 0 1752156.5 1750589.6 933532.7 711647.4 1093485.2 1674460.6 997369.2 780591.3 2653178.2 532716 1767655.6 851969.2 891988.9 1766327.6 347464.1 1135261 1376540.8 1806654.4 1626318.1 1512783.8 764089.9 0 1663269.4 1824674.9 864610.6 975039.1 651158.5 1156856.2 0 711555.8 1609834.3 1821098.3 839706.4 576423.1 1575136.3 0 1323352 1190255.4 614674.8 1020540.1 916317 1282577.7 709529.4 1023146.6 1737491.7 947074.1 1460732.3 941633 945718.9 567669.6 722456.9 1108272.2 1233413 1048505.5 1005342.2 1732599 1338468.9 654369.6 918512.2 1456419 1091744.5 546216.4 1820309.4 1769491 1799229.6 1045233.3 1900547.9 1695431.3 841552.2 1007499.6 481852.7 1035228.5 512728.1 1332089.3 897432.9 593436.8 887721.2 764069.6 1358870.7 1504925.6 387970.5 1243743.5 1508181.4 1013776.8 584849.6 313863.6 610574.7 941545 1452780.5 1183555.6 1075841.2 1055489.9 1282298.3 1264865.5 1805168.7 1376336 959622.9 1833389.1 1682470.1 722339.7 1860578.1 1128334.2 1229316.5 1051365.8 1315014.3 2163096.8 118.0469_266.9 - - - - - 118.0469 266.9 4 118.0498_31 5327433.7 0 5000456.3 4962584.1 0 0 0 2596437.4 10377023.5 0 0 8895615 0 3711714.2 0 5687041 0 0 9827668.1 3083269.2 2625509.7 9257972.8 0 0 7660016.9 5299828.9 5841917.4 16234737.8 6794299.9 2611832.3 0 4258712.8 2969491 0 5941057.7 0 2918704 0 0 4878504.2 9107500.8 0 2657049.7 0 0 2812559.6 7123209.9 0 0 4960206.5 4584843 5577103 6324859.6 5342053.9 0 3289871.2 5104573.1 0 7669253.8 0 7966243.3 1474365.4 8208388.6 0 5859925.2 7605656.4 12086413.7 33467.2 3411488.6 3709425.6 0 11660487.7 7756211.1 2803530.9 5912952.2 4342867.2 911900 7408549.4 9365922.2 9942356 8441507.7 6122593.1 8267493.6 591338.3 7693342.4 4376008.4 5396521.3 7378369.5 0 9331280.5 0 4149016.2 5646884.8 4977850.5 0 8341393.1 7080141.7 6945004.6 8094358.4 4313978.9 2599644.2 5604846.3 6786631.8 5570872.7 6037360 9441319.5 7318320.8 4711769.3 6396125 9298373.7 3981459.6 835399.1 3921625 0 4326478.1 11363863.1 7345729.8 0 5954072.5 0 0 0 3879564.7 8766086 0 0 0 0 10271147.8 2973127.8 0 7057149.1 2320503.3 0 0 9509013.4 8180092.3 0 0 0 0 5900766 0 5012501.8 4217841 9095763.4 7277294.7 9034085.9 7459663.2 2649524.3 0 1467473.7 5309439.6 3159361.9 0 3995940 0 3805612.7 1478371.1 5295587.6 8433236.3 7549547.5 0 0 3643002.5 12725835.7 6385830.1 5188427.4 7118151.1 0 0 0 9672381.7 6182026.6 0 3587427 0 6572048.5 5463485.9 4673406.7 0 6531838.8 0 8418061.4 0 11361399.5 5228877 8870067.2 4764874.1 4700968.7 4750814.7 0 2918352.4 8879511.9 7225672.3 0 9559839.3 8560739 6656184 6422109.2 7676707.1 6003190.2 7026818.1 8001188.5 10932014.8 12157437.2 0 6780499.7 3274494.1 6178897.5 5779107.4 5100630.6 0 0 0 4957465.4 3106577.8 1727195.2 5816334.3 9487190.7 10698456.8 0 9564795.2 8262182.6 1419679.2 5034412.5 4666556.4 0 2804404.7 3673942.7 5099741 7403280.2 0 4147806.8 0 0 0 0 8499353.5 5682481.5 9773585.4 0 5834593.3 7093014.5 7653960.6 1711440 12646938 118.0498_31 NA;NA;NA;NA;NA;NA;NA;NA;NA;NA L-Aspartate 4-semialdehyde;Aspartate beta-semialdehyde;L-Aspartic 4-semialdehyde;L-2-Amino-3-oxobutanoic acid;L-2-Amino-3-oxobutanoate;L-2-Amino-acetoacetate;(S)-2-Amino-3-oxobutanoic acid;(Z)-2-Methylperoxyaminoacrylate;2-Amino-3-oxobutanoate;2-Amino-acetoacetate;2-Hydroxymethylserine;2-(Hydroxymethyl)-3-(acetamidomethylene)succinate;2-(Acetamidomethylene)-3-(hydroxymethyl)succinate;Succinic anhydride;Dihydro-25-furandione;4-Hydroxy-L-threonine;Hydroxythreonine;Toxoflavine;Glycolate;Glycolic acid;Hydroxyacetic acid M+H;M+H;M+H;M+H;M+H-H2O;M+H+NH4;M+NH4;M+H-H2O;M+ACN+2H;M+ACN+H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 118.0498 31 3;3;3;3;4;4;4;4;4;4 118.0543_26.6 7838858.2 10615227.2 30025217.9 19429335.6 11674265.7 5820818.1 5677231.1 6091156.3 6698014.4 8703385.5 6508009.3 8102682.5 7161531.6 7277719.9 7540408.3 9871137.3 8109028.4 9096565 11880933.5 12840819.1 12810189.9 11493937.4 7375555.2 10837719.8 11549541.3 11672142 33672603.4 9786517.9 11417128.1 9015328.2 14232691.5 10839486.1 13221058.9 16121022.1 11011653.7 12248185.1 15558462.4 14446762.2 11727462.1 11039081.2 8155725.8 16067007.2 16583578.9 9375751.7 8953750.7 17845978.1 10233932.3 7016325.1 15885033.4 11931334.4 11330884.3 5383538 6914265.2 6757556.8 5875794.5 4352152.1 10144554 11163899.7 4679198.7 8460252.2 6435530.9 8467080.2 6026244.3 6930402.5 6631078.6 15259357.7 5842997.6 9828015 8960851.8 13516140.7 14099958.8 15605755.1 8646652.4 14420710.7 21031712.8 26463483.8 5893308.6 8503620.8 13993492.2 17828045 9423183.7 10532855.7 17560090.3 14303837.8 15081152.2 8454429.3 14369115.7 11936432.7 12323016.9 16635689.5 12795170.5 17395360.5 15170121.7 14267050 12654904.5 18605074.7 16879173.3 8227122.4 24082618.2 9773897.7 5235726.8 13690013.1 6845551.3 7951811.9 7964689.5 8373538.2 7469201.1 7227690 8230671.7 9607118.5 4502532.3 7155955.6 8940471.5 8059580.2 11980390.5 7559235.5 10663348.6 7020289.6 13710041.3 11760467.6 6192820.9 10957832.6 11638842.2 9125753.5 13888519.8 11692709.9 14368835.7 9769334.7 13446003.6 11821488.2 9012069 13383049.6 15622969.7 12485535.8 11728245.7 21521298.3 18086922.5 0 20560258.4 9758672.8 12743959.7 19026210.2 8596200.2 9377350.3 15874532.5 15457179.9 34923008.2 0 7601123.1 4504582.5 6628202.2 7477867.9 9576116.7 8929121.5 9327375.8 9210231.9 13354547.2 10104456.7 10431488.1 14039560.9 8655962.5 11145778.5 12271237.5 18441970.2 12528762.9 15552165.4 16136869.2 19015066.2 14890440.5 14223173.7 20654797.9 13941514 12944387.7 9852795.2 7366609 12032961.6 19476219.1 14680936.5 22024838.6 14881592.2 16963791.3 14413333 17247422.9 23393819.5 22202304 17495104.2 19060148.6 15893335.8 13844071.5 17659646.3 11786465.2 15759112.8 20112560.6 25251528.9 25930669.8 18070872.6 7946094.2 8423689.4 5841819.3 14360921.2 10130660.7 9915417.8 3084227.5 3597472.7 3408353.5 4344801.2 4307669.8 6924378.2 4780273.5 7458946.8 5609335.5 9067942 9319416.1 6561994.9 8958204.2 10696328.1 12185983.4 11832563.5 15777824.3 9747070 14593123.8 11628688.5 30956395.5 9787223.8 11392545.7 10093136.2 11455615.9 11852131 16554983.8 14164822.1 16860063.3 14198726.7 15364349.1 13983014.1 0 17508653.1 10779021.3 14731387.3 12924854.7 19551738.1 11882362.3 20393376.3 17426860.4 12993060.2 8493574.9 8997791.2 18302552.6 118.0543_26.6 - - - - - 118.0543 26.6 4 118.078_62.3 13851935.6 8109565 9435588 11070294.2 14037830.2 12058470.7 13258679 14668974.6 13108760.3 24413554.9 12872390.1 12900164.8 10637965 15266092.5 9169640.8 8951402.2 7832233 12116146.5 24414660.1 19481659.3 17606943.5 13738930 11571682.8 18881261.8 7939637.2 12539283.1 12268956.8 19456448.6 12234707.2 12613112.3 11921497.9 11318713.2 17669201.6 16061705.1 23396649.7 14437945.3 18923863.5 7918443.4 12046355.9 16007509.6 15856840.9 10985900.1 11768976.7 12424539.4 21122493.4 14100991.5 9777827.7 9158089.8 10868043.5 12774523 13921230.8 8639980.5 11265090.5 13000326.6 10552604 9617173 15740408.3 16631535.2 13167810.3 16426549.5 15897865.3 16865626.9 13022147.2 14697655.2 12524638.9 14980493.9 11285015.3 10338151.4 13172619.3 10588256 14353917.4 12148640.2 19275719.1 23341752 13100835.5 11046697.6 12132876.6 25337396.1 10760850.1 17927336.9 17587361.5 16096685.3 25275458.7 10384569.9 13033533 13859435.6 9786775 16380573.6 18622661.9 12245286.6 15375392.4 16104250.1 8545432.5 13249900.9 7196376.2 10557544.1 10657030.1 7976913.4 7331174.9 18313801.9 9575575 10183521 11594993.7 10629164.2 15755360.3 14998301.5 12898892.9 11434325.7 13082555.5 19554630 12854538.2 15636529.8 15967691 15580682.9 14259164.5 16448481.3 13274918.2 13151878.5 7860168.8 9799254 16972217.4 14854885 12075467.1 10861810.2 13588374.1 14197309.9 36781018 11657516.5 12622116.5 13419584.8 12811934 15378557.2 15697844.8 13858954.5 13147804.2 14037257.7 7297087.6 19999930 11846280.2 13374725.3 13508709.9 15033584.7 10035452.5 12251923.5 18909834.6 11106272.8 16616398.8 15469902.2 15140066.6 8877953.5 15364353.9 5509998.1 8877259.4 16362436.1 18481624.3 11977065.7 7331128 10447648.5 9947266.2 12771446 12465789.6 13602619.7 13638333.2 15078389.7 18030710.1 22003805.5 17905623.3 4323452.5 17018335.4 10374198.7 10078002.9 18784951.5 12544437.9 16989195.4 8396288.1 13092527.5 16529699.3 17631585.2 22411255.4 16279391.7 16187651.4 20078900.3 7656825.7 18653548.3 12653147.6 16454476.3 14439290 15223778.9 21171713 13358048.7 18771683.1 13850207.1 14595119.7 9532000.8 13119477.8 12958724.2 12420340.5 12953484.9 10080112.1 11682647.4 10910594.1 12389811 13466074.1 9022448.7 12271119.9 20142840.1 15458096 16478929.3 14873109.1 13091213.2 10947541 9132954.5 10273198.9 13362022.4 17180276.1 23457709.4 22510323.4 14761067.5 11588590.8 21142015.3 14694647.5 17638181.9 8539423.6 8310874.6 10646029.9 16929138.3 14321076 12283764.5 9704754.2 14896503.4 12085365.6 13198059.4 12613677.1 10203273.5 0 18847448.7 23081605.7 16777775.2 12739955.2 14104486.8 15949208.5 10096283 17364793.4 11308948.2 11090189.3 5470518.7 13326353.4 118.078_62.3 C05135;C16399 4-(beta-Acetylaminoethyl)imidazole;N-Acetylhistamine;24-Diamino-6-hydroxylaminotoluene M+H-2H2O;M+H-2H2O Multiple InChIKey=XJWPISBUKWZALE-UHFFFAOYSA-N;NA 118.078 62.3 4;4 118.0862_61.2 4183759766 4074317346 3611111986 3656101427 3520391568 3539034412 4250590943 3186240321 5295720276 5529031153 3175670647 3968559394 3518178914 4155502763 3290328860 2613624931 2911083248 3998127980 6367585433 5134890746 5574965527 4100555966 3777793715 4898347579 2550530376 3504778953 3572103312 6140994142 4878284688 2815814139 3069793451 2995558582 5015050498 5279103191 5981343288 4825924639 5289230824 2734723642 4058342445 3731117689 4674409851 3610171605 3598020882 4668025121 5501321708 4494060648 2954342303 3312695689 3676142777 3653464812 3858132573 3429087029 3495043950 3764461651 3970499124 3175823194 4124049160 4257685571 3772562366 4915231800 4383733617 4043966449 3337095320 4062142317 4659109149 5098211242 3638462625 4356464489 3812820907 4009146619 4508860954 3783957647 7498328027 5256467226 3596370403 3723828854 3674957234 7583719636 3351666494 4278039044 5034138722 4583642219 6442318799 2653377450 3659134410 3494889874 3655653569 4216739137 4906330611 3285486643 4366928367 4610356377 3951816214 4700373946 2722815334 3539405943 3134613055 3445736825 3495839672 3259019962 3397257012 3298667320 3234192002 4005698079 4254282743 4261369217 4090699879 2541655094 4705335119 4810494016 4296097491 3950937296 4264144193 6145412158 4052777714 4451557025 3954645056 2756747550 2635837886 3848099279 3968359738 3250746818 3841444509 3433956348 4787551057 3156757256 8215014623 4135576033 3798677565 4090185797 3808752822 5541242007 5136908305 4060333480 3466806042 5192934027 3509044151 3391285544 3665310319 4234291086 4400595235 4805316439 4388192242 4147498738 5441094554 4228353064 4048493319 4172541804 3039818974 3142748272 3995995829 2534222151 3456451977 4734016586 6116753424 3068918171 3879967926 4746836695 4477978929 3963215304 3867269479 3804791825 3713788970 4753038415 5162122100 6825887902 4642168079 2497841573 4009732463 4058625934 4798835941 5021670937 4467136972 3700654857 2981518624 4776694641 4175190559 4643678231 5806726520 4748778696 4353064576 5540677168 2232458986 4654802564 3099439963 4050252263 3584938607 5023908823 5629189415 2974162223 4409588119 4345475768 3636199391 3255814143 3264473549 4234434267 4539814489 2837756866 3151932165 3062146009 3159878214 3095377788 4947090250 2923406778 4679076642 5130125409 3782555549 5234434613 4936449400 3642587296 3919724640 3440917670 5684708852 4884432972 4037670033 5582552010 4969830251 4704646083 3805150471 4945544368 4557924568 4488495839 3397142858 3610939482 3447230504 4493033677 4934873761 2986391332 1861619631 4366283705 4659947226 4191386502 3906966276 2134707995 3538641316 4999472831 5519654552 3679066855 3279586210 4871459898 5009343784 3564143257 4203310714 3201602843 3174905961 3330550768 4838545258 118.0862_61.2 C16436;C16436;C16436;C16436;C16436;C16436;C16436;C16436;C16436;C16436 L-Valine;2-Amino-3-methylbutyric acid;4-Methylaminobutyrate;gamma-N-Methylaminobutyrate;Valine;Amyl nitrite;Isoamyl nitrite;D-Valine;(R)-2-Amino-3-methylbutyric acid;5-Aminopentanoate;5-Aminopentanoic acid;5-Aminovaleric acid;2-Amino-2-methylbutanoate;L-Norvaline;L-2-Aminovaleric acid;L-2-Aminopentanoic acid;(S)-2-Aminopentanoic acid;Betaine;Trimethylaminoacetate;Glycine betaine;NNN-Trimethylglycine;Trimethylammonioacetate;D-Norvaline;D-2-Aminovaleric acid;D-2-Aminopentanoic acid M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 118.0862 61.2 1;1;1;1;1;1;1;1;1;1 118.1145_222.4 706820.3 0 0 996248.6 0 1244139.4 0 0 1324086.8 304222 556973.5 1225634.6 0 1464912 1042347.7 1261917.1 307098.2 0 1257710.6 1341818.6 0 1461792.8 1550188.3 0 0 0 0 0 0 892607.7 1030851 1465612.2 867255.5 849710.6 1741785 1118066.9 2931485.5 1895076.1 2620242.4 1465163.1 1781083.5 1378490.6 802971.6 0 2054982.8 1007094.9 1360212.4 2510358.8 551587.1 3368185.6 1508355.3 0 0 0 0 1108267.5 1796181.1 0 390727 0 1017031.6 392066 985875.1 0 1149624.2 556341.4 1269040.6 0 1448161 1152693.8 1132056.5 1211900.1 1292932.6 2249862.2 0 879630.9 1232780.1 2044481.1 312633.2 667099.7 1681059.8 2637967.1 2276120.8 1105645.5 1350120.1 537962.1 1803486.6 998867.8 1429448.5 1325832 1596667 321031.4 2230472.4 1482229.6 2431850.6 1669407.1 1759027.6 1995579.6 2446172.7 1542539.7 1650928.3 2087117.5 1464466.2 1603980.7 1183834.4 1718542.6 1781626.7 548800.2 927230.7 1223193.8 2449032.9 169050.7 2282528.2 887712.2 1057128.4 734091.6 794945.4 1711870.7 2517181.2 1582649.9 971579.7 2035521.2 2490443.6 1211733.6 0 0 82968 0 959602.2 358473.4 1432255 837860.5 297399.6 2301845.4 1879282.4 1696048.9 1629732.7 1295143.6 0 1462815.8 307558.8 449846 1246466.3 1820566.5 1218413.1 1154167.9 2283117.1 726828.7 1781728 1171231.6 1423306.7 1185054.9 589683.1 798754 592101.1 646096.3 1026051.8 1065781.5 993350.9 553437.8 1544922.9 801777.1 976863.2 355328.1 1542945.7 1683747.6 1160894.2 849574.9 1035971.6 1741409 1179520 1012862.7 969436.1 1494475.6 1360162.2 1050110 998148.4 2694888.4 2253544.6 2319069.9 2730789.4 2178824.2 2641854.3 2077169 3665641.5 2899398.5 2157066.3 807066.4 2897620.9 2858711.6 2154528.9 2491246.6 1467285 1943310.1 908926 1495375.9 1779282.9 1968527.5 1693087.7 2123442.5 1081224.5 1014972.3 1206720.3 1415685.7 732866.7 1399507.8 910706.9 835354.1 2692574 973885.9 2069377.9 3522499.6 2946539 2018693.2 1923041.1 1042881.1 706283.3 412741.2 1383375 553707.1 810084.3 1080172.8 1754848.5 2416062.8 792643.5 1907206.1 858274.1 857577.8 1274185.4 1878193.1 2749317.1 1588553.1 2520113.5 911194.6 615629.3 3153880 1429484.9 1930167.3 2421438.6 818520.6 596274.5 1149752.3 690728.8 1160336.5 1815369.3 1838249.7 1345316.1 118.1145_222.4 - - - - - 118.1145 222.4 4 118.1226_232.2 326368933.5 765619329.2 460539844.6 874146260.2 418626528.1 360333986 397240565.6 592993252.5 672484779.7 575390494.7 644066569.2 424153488.1 512063391.1 423790250.7 809903570.3 846273401.7 466913572.1 899692385.6 748479604.2 645841011.6 801649131.5 494663317.8 555107536.4 1041971828 737564780.3 890258886.3 856510380.7 835938448.3 726353250.9 252333258.1 751807022.4 1063304781 1043789958 449488099.1 401478595.6 1042972004 662909451.3 657303832.9 677598555.4 1236418139 1094839066 476965161.4 1027443728 1062041664 789047824.6 56446102.5 14927321.8 998708018.4 938927658.9 835354047.7 1038330207 986069984.9 742521327.7 0 428498768.6 176839886.9 762561595.3 389654611.5 584423941.3 695204252.3 685539977.4 884748317.5 484527166.9 1175048656 665663861.9 381156054.3 632464170.2 856064705.8 669785653.8 910227738.7 860667997.3 323046818.5 1081644164 751241032.9 0 954062882.4 920306768.7 659745656.7 1029232851 712763804.7 553650435.2 713373806.3 680371960.6 900593643.4 870934320.8 682120870.2 680195613.1 504009935.7 161541101 733234153.5 438804165 672857819 1032223139 109085482.1 1166887038 546360806.3 563372166.9 934876021.8 635045723.3 662508689.7 786526723.1 0 673390988.7 3483392 384356837.6 851119445.7 762447428.2 465214077.4 771267237.2 690002950.1 584997935.9 382701716.4 654862816.3 796103857.7 526764716.9 866866561.2 542609749.7 829047559.6 245349079.3 423302073 841248169.7 376576825.2 963406403.7 488682487.9 1074406649 434192679.4 589163456.3 551032633.5 971395139.4 563491709.1 570634508.1 664181545.7 266354280.7 722996134 1105569613 998473563.1 432560775 791801543.9 720035441.2 617823851.5 790975289.4 816285980.9 244038234.6 469008884.4 1018665460 1096744984 1018316607 1310330394 1154771104 941163032.8 643213179.9 844566339 778642981.4 387133094.8 588535621.7 916921037 486655005 916260017.3 1007916714 824393316.7 358896414.3 955783628.7 273814729.2 894828958.2 798792966.7 270766005.7 1020726823 846178789 1282690068 559890774.2 296640348.8 510131150.1 459061758.6 209528665.1 1037449813 1120314980 1128347617 1204932207 810577387.8 586115051.7 753052102.2 901888033.6 1030145307 686888591.3 811644863.6 380646087.6 500152935.8 959435499.9 1184595144 620695904.2 549246040.4 648956152.8 224161549.6 851434391.4 862428526.7 378599130.7 500474982.5 845139495.3 1158188695 1186914414 1376787700 422760487.7 868467987.1 1001464520 710832468.3 678549688 756307896 802233385.1 546468323.7 685844370.9 62741129.2 770824986.7 590717809.9 445099935.6 989642590.7 1037449418 298997904.6 295574228 856185225.9 974962654.4 558016054.4 1045344077 175099815.2 667241406.7 906151577.1 165486641.3 1007232634 839714084.7 1166719207 723303578.5 666054882.1 972035606.6 843598644.9 910594336 442671347.4 795684898.2 898315655.7 506089506.1 768459419.2 979820095.5 489921313 1173236680 935779783.8 713497276.1 908600639 828325462.3 1060488122 118.1226_232.2 C00854;C02373;C02893;C08492;C19263 Cyclohexanol;Hexalin;Hexahydrophenol;Cyclohexan-1-ol;4-Methylpentanal;Isocaproaldehyde;Isohexanal;Unsaturated alcohol;3-Hexenol;Leaf alcohol;3-Hexen-1-ol;(3Z)-3-Hexen-1-ol;cis-3-Hexen-1-ol;(3Z)-Hex-3-en-1-ol;Methyl isobutyl ketone M+NH4;M+NH4;M+NH4;M+NH4;M+NH4 Multiple InChIKey=ZSIAUFGUXNUGDI-UHFFFAOYSA-N;InChIKey=JGEGJYXHCFUMJF-UHFFFAOYSA-N;NA;InChIKey=UFLHIIWVXFIJGU-ARJAWSKDSA-N;InChIKey=NTIZESTWPVYFNL-UHFFFAOYSA-N 118.1226 232.2 4;4;4;4;4 118.1308_219.8 2352106.1 0 0 1147558 0 1037685.2 1042707.7 0 330258.9 1667075.6 474830.3 1292939.6 1250544.5 1434618.3 726516.7 738108.7 239519.1 0 571145.6 1573014.9 1772953.8 1218023.5 0 0 0 0 0 442305.1 0 841961.8 1190704.6 1150747.9 1317600.5 2058394.8 754594.7 2551957 2072197.6 0 1812773.7 1307650.1 2637427.7 2004965.3 805195.6 0 2472336 1455146.1 1600582.5 1078152.9 1275438.7 1767170.7 1902520.8 0 0 0 0 992084.4 810313.5 0 886689.6 0 1195967 1085268.7 779142.9 0 1639081.7 1032427.6 1035964.6 0 1009036.1 1106761.5 1596640.3 1486740.4 1568709.1 1752163.7 0 1784121.1 570486.1 2330827.1 1955629.4 2591098.1 546057.8 1031129.1 871069.2 525670.8 1953255.1 1084851.9 1242372.3 871704.4 2143993.2 1251723.8 0 672888.9 1024564.7 847562.4 408564.7 1723518.2 2241767.2 1915907.7 2100639.8 2569953.9 1088353.9 1155567.4 2299446.9 1269967.3 1687030.7 761782.9 1979164.9 1196212 587042 1939187.9 1802947.1 1087535.5 1037974 560659.8 1247891.5 776922.8 1168185 1868577.4 2115863.6 1196327.6 0 901752.7 1610191.1 915185.8 0 0 1357390.5 0 1715651.3 634164 366225.3 651349.2 1174921.8 1115345.9 2062996 1717497 1110524.6 1556408.8 0 2131992.8 302088.3 305899.8 475243.1 2109932.6 1355326.4 1029138.1 3020717.1 602838.2 2367957.7 1729354.1 2089555.4 1207045.9 807947.6 1049919.2 576676 904195.9 1137652.6 1289936.8 1490832.2 1273623.8 1312796.1 1319774 1094370.7 643655.8 1330030.4 646088.2 787848.9 1025100.1 1400399.8 842131 631281.4 1542403 1058984.7 1854192.9 1617288.3 1699917.1 1921167.7 1488427.2 1647434.6 4037966.5 2468493.3 2718689.6 708262 2083669.5 3368624.7 1824051.8 1656366.1 1632891.4 1318397.7 2569274.1 1140332.6 1766750.2 780210.3 1487386.5 3106340.2 2039582.8 1842706.9 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2711135.5 4119285.5 0 685991 1671020.7 5159473.4 657093.2 2571539.2 3660893.8 389520.7 1828751.8 4880245.3 4735914.2 0 1754965.7 3306624.4 345494.8 3824414.6 2896673.6 2590067.3 500281.3 3482653.5 1817072 1785667.3 2874784.1 3474555.2 3393046.9 582908.9 1847161.1 8643434.1 2003224.9 2754184.7 3695362.9 3936398.7 4720069 3609834.7 1986000.1 358262 1707938.4 2169931.8 3107925.4 3137756.5 43634.8 2502092.3 4933848.6 913434.7 7589940.5 4723969.2 1424443.9 2255546.3 1939806 4082769.3 2076990.5 268657 5965024.8 4954371.3 2541649.7 582577.5 4320727.8 6996895 107431.4 1913157.5 3340012.5 3041686.1 964512.1 5531765.6 5911537 2659326.7 5569212.2 2859619.5 2969555.1 2030232.3 1506219 1801796 4301807.5 3319837.5 2008420.5 1581560.8 1344605.1 560703.8 1267496.1 1570312.7 3710347.7 372696.4 1046811.4 3658226.1 3131850.9 3274524.6 6352564.6 2896526.6 6182376.7 1241921.1 3090678.5 2574877.9 1778046.5 2805372.7 3519558.8 7113233.8 2144860.1 1830998.5 4232254.8 2163935.1 7620562.4 3988933.1 2843504.9 4363414.5 3732174.5 2303867.3 1993644 2266447.8 0 1255148.2 6395007.2 2214800.5 281395 9526856 4372206 4124243 2455052.2 2101688.3 3586215 2993252 490837.8 118.889_54.7 - - - - - 118.889 54.7 4 119.0137_19.9 411559 159068 213977.9 123609.5 146701 141339 150691.3 144857.9 131312.3 151613.4 151900.9 182421.2 162944.1 193539.4 170679.1 128746.8 142260.6 141882.7 133797.7 146052.6 134261.4 160833.4 109092.1 148833.3 122396.4 144321.7 168364.3 176331.7 109796.1 140884.9 136010.1 116156.8 131864.3 116822.4 152139.9 141230.6 111431.5 128722.4 160703.4 152617 138132.9 121021.6 117262.8 130224 141036.9 137709.1 133561.6 109745.1 131356.7 136476.9 169323.7 147817.4 166845.4 208478.7 240625 128447.7 185436.4 133208.7 85027.5 207038.1 139423 169342.2 169053.6 162664.8 146305.3 167269.6 140104.8 233055.9 147984.1 147211.5 132856.4 115594.2 127415.3 168109.3 200728.5 146550.7 209438 158302 156751.2 181882.2 102242.7 140431.1 129719.4 131899.9 119625.7 80137.5 153019.8 109574.8 112819.3 91231.9 101509.4 143384.3 163792.5 139901.6 144813.2 119072.4 87142.2 177085.8 110177.9 112321.4 134617 109995 158207.6 136599.7 144689.8 120987 183108.8 124657.2 232339.3 148872.2 143999.8 176500.5 165306.3 151374.1 150747.1 106538.7 111733.3 177424.5 96920.2 126351.7 105435.5 164298.4 110282.8 128996.6 144216.7 145446.4 259602 140596.9 132760.8 113926.5 140943.5 94401.8 88467.9 136025.3 189259.2 130009.7 127973.9 282940.8 127610 132040.7 159986.9 138380.3 109107.5 112006 183306.2 160686 207951.7 210158.3 111209.8 120477.4 139679.2 209314.9 200566.2 140157.9 196058.8 102336.5 123221.3 133214.7 193333.1 154584.5 136847.4 131724.4 148409.6 155803.2 107505.4 111372.4 142191.5 120504.6 135171.3 150053 154622.2 152552.1 121695.7 158949.7 136539.2 133437.8 154321 144874.8 169582.3 150189 159407.9 135792 174480.7 232699.6 121663.4 119095.9 135864.2 221995.5 114521.6 158293.7 83175.2 107788.7 139581.6 85059.1 101059.2 125225.8 143230.2 334606.3 107802.7 124258.9 143942.9 134204.9 167359.6 131967.2 147956.2 125379 142117.3 147192.8 137018.4 128709.6 158059.4 131612.8 157270.7 155695.4 151534.2 148514.9 121878.8 117306.5 153699 133436.1 131193.8 137098.3 138621.5 354092.8 146398 125282.5 130053.3 125254.6 135786.4 138340.7 124874.6 118708.1 125198.1 130827.7 340799.5 147831.5 118301 125423.1 133240.1 142114.7 124159.3 114102 122279.6 146794.4 138129.6 142846 147277.7 119.0137_19.9 C00196;C00230;C00628;C16748;C19062 23-Dihydroxybenzoate;23-Dihydroxybenzoic acid;34-Dihydroxybenzoate;34-Dihydroxybenzoic acid;Protocatechuate;Protocatechuic acid;25-Dihydroxybenzoate;25-Dihydroxybenzoic acid;Gentisic acid;Hydroquinonecarboxylic acid;Gentisate;Patulin;SWEP M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H+NH4 Multiple InChIKey=GLDQAMYCGOIJDV-UHFFFAOYSA-N;InChIKey=YQUVCSBJEUQKSH-UHFFFAOYSA-N;InChIKey=WXTMDXOMEHJXQO-UHFFFAOYSA-N;InChIKey=ZRWPUFFVAOMMNM-UHFFFAOYNA-N;NA 119.0137 19.9 4;4;4;4;4 119.0137_288.7 10435387.2 10044113.1 8795170.5 8442466.3 9191495.2 13570031.1 10304067.5 10799754.5 12161958.6 12860132 12697145 10702573 12314598.7 10976312.8 11715991.6 10942984.6 10600108.6 11870638 10994607.4 12308295 10760908.5 10546005.2 9486592.8 11179681.2 10380308.3 6918212.9 6375382.2 8920259.6 11055685.9 9365549.2 9578681 9596405.7 9953455.3 9613164.1 11322263.8 10107154.6 10545722.3 9430156 9803277.9 10471770 9783330.6 9253250.1 9539772 9099816.7 10286473.5 9465381.8 9690429.7 9594922.4 7833983.2 6632413.3 6500934.1 8609223.7 6751273.6 6453744.3 7715013.6 8704390.9 9776393.9 10734998.9 9698118.9 11759036.2 10880730.2 9938441.8 11660751.7 12650911.6 11264650.2 11406311.3 10096669 12548685.1 10457250.5 10232836.6 11148588.4 10569486.4 10747782 11438288.6 8975234.2 5587252.4 8163330.4 9260200.2 9122401.1 10358526.9 9955241.4 10057298.3 10214241.2 10192859.4 9708454.3 10287915.2 10449696 10047793.9 9868969.9 10108970.7 11413290.5 9879628.4 10317124.9 9564007.4 9794175.2 10911858.9 11304532.6 8222202.2 6887721.3 5863243 5121247.4 6283986.8 7174475.6 8671919.3 6881283.7 8995129.3 9970916 9145498.5 9354911.7 10299143.3 10522304.4 9979737.5 11374385.3 10888163.3 10196188.6 10472984 11351010.2 10610608.7 11165435 10401843.1 9778901 10526158.9 11504736.9 8227359.7 8761778.5 10180711.3 9848179.9 10481404.1 10975884.3 10973564.7 10790679.4 10714952.2 10939875.6 10599652.8 9807449.5 9753244.5 10743718 10690389.8 11899325.1 10656448 10251092.4 10411637.3 10823426.8 10848164.7 10746563.4 11113291 9112210.3 7061900.2 5420109.8 6971945.9 7204155.9 9525059.2 10661131.8 10200062 11638613.3 11397602.3 11367885.1 10205422.9 13012653.7 11077260.9 10355461.7 10552091.9 11853588.1 10328815.1 10748686.4 11461292.8 10581841.7 11440101.4 10893088 7138903.1 9504295.6 10883493.7 12387839.3 9264291.9 9051088 9536079.7 9721877.2 10054694 9613316.1 9230862.1 9619182.1 6855678.8 7151795.1 9459717 8840622.2 8680814.4 6688858.1 9870476.6 9016489.5 10405016.6 8772375 8134387.4 8530740.7 8991959.9 7440915.7 8203569.3 7998329 7642172.8 7217064.7 11038778.5 8573070.9 7951992.6 10566315.8 11937573.6 10755870.5 10420759.1 10178511.5 11569979.3 7830100.9 10753988.4 10855901.8 9544417 13071859.3 10650263.4 10436178 9792294.2 7141315.2 6786393.7 10387353.8 10115666.5 9558769.6 8989539.2 8035008 6968037.9 8531253.8 8907082.4 8233987.9 9767962.2 9054052 8063697.5 8669622.6 9016247 9713728.2 10384764.2 7577077.6 9863759.4 9116217.6 9186979.1 8577048.9 8600428.7 8445376.5 7346838.2 8843743.8 9493643.6 9053779.1 8639011.5 8203849.3 119.0137_288.7 C00196;C00230;C00628;C16748;C19062 23-Dihydroxybenzoate;23-Dihydroxybenzoic acid;34-Dihydroxybenzoate;34-Dihydroxybenzoic acid;Protocatechuate;Protocatechuic acid;25-Dihydroxybenzoate;25-Dihydroxybenzoic acid;Gentisic acid;Hydroquinonecarboxylic acid;Gentisate;Patulin;SWEP M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H+NH4 Multiple InChIKey=GLDQAMYCGOIJDV-UHFFFAOYSA-N;InChIKey=YQUVCSBJEUQKSH-UHFFFAOYSA-N;InChIKey=WXTMDXOMEHJXQO-UHFFFAOYSA-N;InChIKey=ZRWPUFFVAOMMNM-UHFFFAOYNA-N;NA 119.0137 288.7 4;4;4;4;4 119.0161_58 9085391.3 5220091.2 4968975.1 4645462.7 3600487.5 4826824.8 5800045 4337169.4 29595094.3 6644561.3 15045503.1 4231829.4 9691168 3372774.5 4529183.1 7902918.2 6744379.6 3439299.1 7533727.2 15025848.4 24636824.9 5877600.3 5530928.6 4293126.5 5006213.6 5062244.3 5166849.6 8238062.2 6403328.4 13977656.9 7500158.9 4153182.1 6558122.2 24800888.4 2942301.4 6587931.8 4662867.9 4886464.8 4415618.1 9477082.9 21915431.3 3298531.3 4492222.1 16599737.9 7617122.4 5239608.1 9524472.8 4924316.4 4925680 5094904.3 5599852.2 4802894.4 4942679.3 5209000 5784551.4 9050955 5416844.7 5670654.3 4144213.6 21106134.5 1980652.5 13467649.6 9128744.1 6668518.8 2745169.9 12404875 2739529.8 13787291.7 3546166.5 4688541.1 13915955.9 7308601.8 7121760 16591783.2 4647818.2 4314494.5 6896266.7 7020759.3 5009716.2 6782068.8 7791396.9 6907081.8 4616850.9 3609184.6 11174724.5 3021686.5 10404631.3 6033309.7 19460638.4 4799182.2 8947330.6 6836359.7 9832645.2 15441579.8 3314327.7 4979079.2 35882991.9 4668429.4 4109896 4679565 6014591.4 6321115.2 5785544.1 12330611.3 7000103.8 8416943.3 5382269.6 10785646.1 4728270.1 5199695.4 6175338.1 6437986.1 7396325.2 21939173.3 3519048 6714903.6 12695780.9 9142032 9472838.5 5175724.3 5247758.5 9211196.4 4284517.6 6054138.4 3855402.7 2106573.5 16153151.9 5078461.5 2968756.2 5944675.8 3353434.3 25837739.4 12357530.4 5981955.5 2695421 25911654.8 6289474 0 5196671.6 6091043.2 3233497.5 4851249.1 6267621.9 14466972.9 3016521.6 2476429.9 5712313.8 5423079.5 6068925.4 5392358 5415690.3 4568534.4 4606618.7 5370343.3 3169033.9 3655122.8 6978165.7 6451782.2 6433927.9 8743477.6 5786072.6 5557331.6 5427462.4 13917167.4 4839933.8 4705362.2 3770619.2 7980847.3 19464326.6 7719550.7 15450025.2 7239911.2 5782809.2 5400881.8 4905846.5 28701659.3 5496014.3 9926436.7 8783015.4 5467870 22107558.3 5338764.2 8172274.9 32317053.5 4850138.4 5386559 17580703 7366229 9055286.8 3854221 5198308.7 5403701.9 5228508.8 4664717.4 15415265 4852245.5 5388040.1 5254356.3 5713530.4 5967756.9 5273291.2 5273633.8 8319594.5 4738260.4 6241995 10323561.4 5445206 4690003.2 5599031.5 4604012.3 4313452.6 3906819.7 4054237.9 1239735.1 20145225.3 9266181.7 6024385.7 11149910.2 6347123.6 5922116.3 9245681.2 5265151.9 5091113.5 5181430.2 4651114.5 4438098.1 7564360.6 20696900.5 22648790.1 13414094.6 9385217.1 12042055 7612528 20449292.9 0 7531940.4 4388666.7 5411324.7 3527555.4 4492844.1 16245337.6 1254577.7 9753715.4 5078034 5391566.4 5044684 11287221.3 119.0161_58 C03360;C03804;C06641;C14611 4-Nitrophenyl phosphate;S-Methyl-1-thio-D-glycerate;Bis(4-chlorophenyl)methane;DDM;1-Chloro-2-(chlorophenylmethyl)benzene M+H+NH4;M+H-H2O;M+2H;M+2H Multiple NA;NA;NA;NA 119.0161 58 4;4;4;4 119.0245_112.6 2960315.9 1300040.7 0 0 431572.8 254493.3 279092.1 485878.1 312849.5 302258.8 472542.9 302522.3 276349.1 355102.9 324628.1 172737.1 956896.7 365060 417783.4 0 386418.9 295467.1 350709.3 356776.7 290674.4 0 0 255783.3 361582 347019.9 316620.1 290261.1 401344 331228 566381.7 357263.4 387064.6 349265.7 359600.2 300713.1 332472.8 233719.4 281780.2 238803.8 322558.2 339475.8 447999.6 228055.9 0 1175436.7 0 0 0 0 0 209157.9 290588.1 246549.3 1645635.7 0 535134.6 268921.7 195433.1 447832.9 291846.3 270375.6 417946 219985.7 184558.6 181900.9 270500.9 229850.3 252766 513270 0 0 1125818.4 0 429899.8 163325.9 247534.4 1074507.8 912450.4 153296.5 182402.7 261394.4 189990.5 479645.6 246678.6 669048.1 291894.4 140850.9 191242.7 0 2351772.9 1113395.7 267212.2 0 0 0 0 0 0 195811.8 232022.5 356205.5 217594.8 269677.8 0 276594.7 534618.5 359293.9 357428.6 720327.8 632147.7 235444.2 240514.4 0 276368.8 262275.9 223529.2 2825292.1 255749.6 0 0 260588 472452.9 655788.2 409702.4 242357.8 237456 418764.6 263937.5 273278.9 216498.4 0 248466.5 545855.3 270815.6 222750.3 754537.3 894686.4 0 531784.6 284696.6 261955.7 0 0 0 0 0 359458.6 541540 252152.7 701310 195438.8 199371.7 154053.7 154362.7 145387.5 283552.8 339767.7 113236.3 176956.3 283847.1 1471880.9 242418.4 200622.4 208225.4 0 1185004.5 581237.1 304188.1 0 883805.4 195558.3 170643.1 393644.7 273415.7 239838.8 217277.5 1695750.3 158348.6 176692.6 1852313.5 1133398.5 309081.6 176522.1 224017.9 259033 284745.1 214355.9 1120476.8 1112178.6 264193.2 205155.9 0 0 0 0 0 0 1341850 1829378.1 0 85109 339156.7 0 172111 142696.7 161740.7 190354.8 181116.9 206096.5 752395 1344118.7 522901 95455.8 874432.4 227557.2 1108118 1120303.7 0 0 0 1111258.7 786262 886622.6 806949.7 55936.7 92349.1 63253.5 406419.7 265028.1 176280.9 98302.9 150919.8 417274.9 177243.9 703659.4 790414.1 61091 530908.1 0 0 0 56983.7 119.0245_112.6 C03277;C03762;C14094;C14095;C19321;C19322;C19323;C19688 Imidazol-5-yl-pyruvate;3-(Imidazol-5-yl)pyruvate;Imidazole pyruvate;Imidazole pyruvic acid;3-Imidazole-2-oxopropanoate;2-Carboxy-2-hydroxy-8-carboxychromene;2-Hydroxy-3-carboxybenzalpyruvate;3-(3-Carboxy-3-oxo-1-propenyl)-2-hydroxy-benzoic acid;2-Amino-4-nitrophenol;2-Amino-5-nitrophenol;4-Amino-2-nitrophenol;2-Imino-3-(7-chloroindol-3-yl)propanoate;7-Chlorodehydrotryptophan M+H-2H2O;M+H-2H2O;M+2H;M+2H;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+2H Multiple NA;NA;NA;NA;NA;NA;NA;NA 119.0245 112.6 4;4;4;4;4;4;4;4 119.0492_56.1 3815327 2964910.6 3178256.6 3252309.1 6809266.8 3501988.7 3619950.3 3640235.1 3224181.4 3559182.2 3095380.2 3783410.4 4141858.8 4011817.2 3309426.7 3567040.4 3896285.9 4633097.7 2620012 3768065.8 3193054.8 3424500.5 3871198.7 3602057.5 3422861.1 3023151.1 3009032.3 2998737.7 3980883.2 2827437.7 4308025.5 4332765.7 3203745.9 2795845 4212482.2 3463737.9 3547537.9 3553351.3 3662648.8 4349271.8 3583925.7 3430607 3692257.8 6701279.2 5795771.7 4379435 6581702.3 7257357 3194999.1 3017215.8 5250262.2 3098710.3 3144435.1 3029205.3 3185104 2856745.2 3121744.6 3439547.5 3505392.8 5255454.1 2944966.4 6247322.2 2135972.7 3788181.9 2883876.8 5187408.8 5005901.2 4208300.2 3372192.8 4996239.6 5485025 4128141.3 4415360.7 3326985.2 3468401 3013085.2 4223212.5 3364717.9 3444898.9 4749766.1 2684402 4945109.6 4013759.1 4359026.7 4120708.4 5359780.6 3394070.6 3020645.7 4939310.9 5589013.5 4708870.3 4605170.3 3892374.5 4141081.9 4092045.8 2931415.8 3607861 3310936.4 2493651 3491604.6 3197724.9 3138797.1 3035526.7 3017752.1 3305806.9 3198920.1 3926723.9 3126130.3 4311993.9 4284155.4 4000433.7 3470065.9 3787000.2 4687777.4 4365147.6 3815224.5 3751714.7 4777716.8 3666859.7 4060262.5 4253284.1 4598382.5 4601398.3 3298197.8 3646039.7 3968222.6 3687508 4064347.9 3604620.1 4019235.9 3711165.1 3340171.4 4083663.8 3351139.2 4400433.5 3238167.8 4563383.3 9698190.9 3199983.1 6930269.1 4553502.6 3064072.3 5038635.3 4891962.9 4161578 4184759 3608931 3663147.9 4082720.5 3656232.5 5516410.5 2825737.2 2510385.4 2512381.6 4668554 1979803.8 5332581.2 5014396.5 5381752.3 4976850.6 3915949.1 4831171.9 4495671.7 4545737.8 2973012.2 3485202.5 4479616.7 3457438.8 3560124.9 4514955.1 4536230.8 3512933.1 2530995.2 3195590.1 1919979.1 3606757.4 3494069 3709386.4 3287867 5093438.5 3652464.4 3429782.7 3093110.7 4232270.9 5938779.2 5040559.8 2976121.1 3164173.5 3505562.9 5342874.1 4202585.9 4065782.9 4872002.3 6289895.3 3609569.5 3863698.3 3850775.9 3604764.1 2983874.9 3025410.6 2568656.3 3133039.6 3312587.4 3586923.8 3572227.4 3711703.7 5218534.3 2809790.9 3688687.1 4177141.4 4398457.7 4182790 4589029.3 5668581.6 5191050.3 3255301.5 4746357.5 3095287.2 3921218.2 4618451.4 4091586.9 4272687.1 2904980.2 2483031.4 4387030.5 4062959.1 2911550.5 4479629.2 3866317 4892907.8 3757819 3388524.3 2952005 4594660.2 2060037.4 4633206.5 4572513.2 4091845.1 4472268.7 4841096 4120802.5 5813790.2 5999779.2 2413471.1 2475467.6 2963239.6 4129920.3 119.0492_56.1 C14512 Benzofuran M+H Unique InChIKey=IANQTJSKSUMEQM-UHFFFAOYSA-N 119.0492 56.1 3 119.0618_25 39350070.2 18853787.4 25723707.7 25477377.6 44719318.8 25585360.7 25185022.7 27050386.2 24020394.8 27832406.9 26778917.9 27885524.6 26526005 26429778 26910436.9 27116170.8 26154184.1 27121441.6 24094241 27369732.9 26550503.6 27289923.1 25844054.1 26672630.4 28140594.1 21980664.6 20657315.9 24906553.8 28431218.6 25491703.8 27792185.4 27338067.1 25546995 27562820.4 28698435 24229253.8 26651100.6 27548335 25343657.7 31641062.5 33751013 28313807.4 30121518.5 51702441.9 48854181.7 43150820.2 51886814.8 56108837.7 21472671 19460450.2 43691599.5 15122407.5 16832615 15137967.7 29025294.7 24360445.9 28506447.3 35879925.6 27649479.4 32256795.4 27313417.7 29621357.5 29485712.6 27578379.2 29389092.3 47206880.3 29117886.2 35052238.6 32049747.9 34568408.1 34281607.3 32911997.1 24030385.4 35638560.2 21809063.5 16319712.2 27012062.3 32639712.1 30789725 30975675.3 26777284.5 26585341.5 35329366 36679252.2 38581346.1 26862516.8 36856391.9 33667328.8 33804316.2 31916616.2 39408016.9 33454849 31932316.8 34678453.5 36255837.8 36580272.7 27950310.1 18434233.5 20032705.2 24961702.6 22273903.1 20411117 20168072.1 18496760.3 32090971.9 35190280.5 35188605.6 32916996.3 30600993.2 33218668.8 32085444.7 29534361.2 29947673.8 30152336.2 29629809.2 31569071.2 29273421 29685106.4 31790600.5 30697873.1 29261631.2 31989160.9 32877427.8 22859210.1 34718436.3 32111899.9 30431231.6 32952460.2 25698933.3 33892022.1 28685703.1 29466038 39223027.2 33894094.7 35765918.7 20179118.4 26043435.7 48058871.7 26026536.4 71979167.6 41626515.1 28431700.7 38260582.8 39105380 32406314.6 22229282.9 22207336.2 19940616.5 23339112.5 32257995.4 17328528 26117432.9 9072891.2 14531283.8 27944459.9 8378914.4 34518140.1 31685804.8 33566503.4 35931461.1 33018577.5 32627575 31634245.4 39193969.5 33838176.1 45639107.1 31039561.6 41462971.4 15392524.4 34416590.9 39152262.4 33750137 30546554.1 15347238.4 23031615.8 29740344.3 33652450.5 18020969.7 26469107.7 34509585.9 32596328.3 34706384 28374103.9 37825549.2 37211495.1 34360624.9 40941934.9 33725306.6 31854850.6 31712193.6 32081256.3 30410757.3 35200527.9 30360405.8 23045966 29773332.8 30532113.5 17872083.4 26655493.8 19773075.7 20724830.4 15657238.9 28463976.9 28659129 32481784.9 42940817.7 33750864 28029209.3 32454002.5 29661567.8 33955921.8 39614989.9 27109926.9 30059294.7 31198917.7 28432041.1 38765970.8 34717404 29767755 32828561.5 39940836.4 33118401.1 21513511.3 18802125.5 30912328.2 28817671.2 25089720.3 34477058.7 31523821.8 32514646.6 33296063.5 33414825.1 34759583.6 33776307 11121797 38436831 25148269.7 36516292.1 28822920.9 38204509.8 31437868.9 42362720.6 32406020.3 19983449.8 17438181.4 17221819.5 32992962.9 119.0618_25 C07261 Octamethyltrisiloxane M+2H Unique NA 119.0618 25 2 119.0685_43.9 2266613.6 2503618.7 1838829.8 1592293.7 13611160.3 3073730.1 14940881.2 14978158 3162565.1 5202556.4 17652890.4 10324235.1 13276332 9121801.9 17673412.1 12936202.4 13372375.3 4410165.2 2668720.9 2682773.4 2661752.3 10114161 15134981.5 14924846.7 2827718.7 2048753.3 1768414.8 12449338.6 2983108.9 8184420.6 3333780.1 3361317.8 2466818.7 15812351.5 4630237.8 15178707.1 2873181.4 12017732.3 15678125.8 3144767.7 11609940.5 2153142.5 2444245.1 11241572.4 8153612.2 14769088.1 4020578.5 3039530.6 1708926.4 1550671.9 3518383.6 5233560.8 2656965.7 2708384.3 2756505.9 2420272.1 12490734.8 3134832 11572471.4 18487559.7 3877406.6 20557990.5 13790340.7 15570235.9 13352353.3 3612360.2 3224428.2 6726621.9 3239186.6 3562557.6 7585705.9 2948999.4 2070448.8 2910503.6 2156110.7 2311006.8 8332107.3 14037689 2561872.7 3145246.2 12970504.6 15911645.1 3020698.1 8568615.7 12298883.9 12662798.6 2639016.5 14619436 3195462 15337518.4 15407705.9 2658332.9 2941454.8 15175008 3866241.9 11429562 7301512.1 2015258.3 2196344.9 2740091.3 2439522.9 2248581.7 1908463.6 13403457.6 2460864.1 14298348.2 4158044.1 3064260.6 3190858.6 3363931.1 16982866.9 11357951.2 3042889.6 12444519.5 6319323.5 9866425.6 3556690.2 8586284.6 17064644 2549182.6 6102645.1 3940566.9 3668257.2 1943064.2 2670142 2557267.4 3247388.4 13065152.2 7526830 16047192.1 14868401.9 3030802.6 3971109.9 3092103.7 2890918.4 19568161.7 17107099.9 0 11942900.9 16389779.1 17889439.2 3058323.2 10432898.4 11036799.4 5206188.3 11348854.8 2744647.5 2522517.1 4208524.2 3969219.4 3038868.3 1184616.5 14085915.2 11258919.8 4351526.7 14340738.7 2623453 13829308 2879559.1 3227745.9 2894929.2 4052565.8 14583557.5 2981684.5 6330975.7 4698679.3 2353666.5 2569359.6 21212577.4 14382787 14592315.5 15093018.2 10008106.4 2773215.1 1670732.8 13199749.8 2975269.5 14446918.5 5234614.5 3847971.6 3549423.7 12561991.6 16997354.4 3158296.2 19538517.3 3090227.7 12767972.4 4015000.7 11033534.9 3511797 7687356.9 13819925.8 4030180.9 3968017.8 3048412.7 11660733.2 2943666.2 2549727.9 2681469.3 3729380.3 2198273.9 2390633.3 3193171.1 14247447.8 14669791.4 16566888.8 11347011.1 14564560.6 14444073.4 9443104.6 2809384.1 15092803.8 4077272.8 17606372.4 3533164.6 12253069.2 3432570 7908706.4 2636726.6 3350172.6 2907038.6 3269982.1 2869482.5 2306633.7 3251204.2 3730634.8 11577028.3 20173456.8 12630673.8 14987048.3 3075281.1 3366607.6 11670822.9 3306435.4 4315667.5 2712189.4 15211759.1 15322345.7 2725203.4 3483672.3 14452763.4 4296842.3 10464309.3 2152612.5 2151245.3 2773974 2328907.6 119.0685_43.9 C03417;C20292 N(omega)-Nitro-L-arginine;N(G)-Nitro-L-arginine;Tetramethylammonium;Tetramethylammonium ion M+H+NH4;M+2Na-H Multiple NA;NA 119.0685 43.9 4;4 119.072_23.2 1340424.4 286189.9 1953158.4 0 3497253.3 143087 1887437.3 164118.4 2160587.7 285631.6 1295937.7 202373.6 180375.7 205044.9 156977 131098.8 222805.4 2688914.2 0 2341393.1 2792248.4 163502.6 1809208.2 242003.7 3696290.3 1758158.9 0 0 0 0 1455556.5 1052200.8 2061195.5 252403.4 2210741.4 2552569.1 1463515.8 821420.6 191437.5 905552.1 2647462.6 150038.9 150813.1 158724.6 224536.7 186218 163419.9 967241.4 1416943.7 0 2609138 1834351.3 0 1958288.5 0 26972.7 144213.7 107450.9 1007444.7 1061722.3 45785 18608.3 712747.9 691727.7 101667.3 2472330.9 60934.6 885946.9 2286397.7 3262424.2 3162725.4 1328089.1 1550919.6 1121263.1 1500795 2168583.1 780871.8 0 592400.6 2896519.8 5038105.1 99533.8 1414981.7 112197.8 117811.4 813735.8 1354618.3 89804.2 1430750.2 1580777.3 194540.6 1174728.8 125068.7 154918.2 934059.1 150041.8 2218602.2 874847.9 1909961.2 1812935.7 1218455.3 1602577.6 130647.6 2684819.3 182376.5 194168.6 1372218.7 1108047.8 198350.3 6347563.7 909516 679127.1 236918.7 1363658.7 1959306 151704.3 836040.8 1415728.5 0 1096252 2857002.8 3409707.4 0 1591654.2 120927 741245.1 2448922.4 220525.1 230790.5 171630.1 1485003.1 2166926.5 1167958 1140918.1 1177517 229849.5 804032.8 236111.4 1136433 1612818.7 1726652 1413124.6 1194289.6 756824.7 1801726.9 1581955.5 2833665.9 162303.7 1807376.2 0 63274.3 84701.9 0 13583.7 2101476 698699.2 2126276.5 1773563.9 881794.8 49931.8 1384863.1 36981.8 802958 1672431 21678.5 4851532 3688857.9 916498.1 855063.7 1593012.7 87236.7 43279.3 1016422.8 1108838.5 0 969718.4 995658.5 1195798 710405.4 469062.3 2469289.7 70897.3 435198.8 3148393.6 1705906.8 0 152555.8 109906.7 1067261.4 2248705.4 630719.7 1750948.9 2405342.5 3089055.3 1360652.8 1019090.4 0 586783.4 2676056.8 1412800.3 0 0 538077.7 904280.7 0 62074.3 788746.8 3081977.7 898003.1 695977 1360766.9 78662.6 2096008.8 1074096.9 3486474.6 898678 2329552.4 1333729.2 499487.9 0 2304029 565350.7 0 827557.1 1180213.3 26263.1 67034.8 2649315.1 1546790.4 1094892 1579750.7 894038.1 13614.3 1791808.4 164731 1173044.6 1203522 971532.8 1367282.2 1465238 1632815.2 1827567.9 5380111.9 897503.8 0 2943350.7 138357.4 119.072_23.2 C06588;C14405;C14694;C16927;C19312;C19581 Biphenyl;Phenylbenzene;11-Biphenyl;11-Diphenyl;N-Phenyl-1-naphthylamine;N-Phenyl-2-naphthylamine;Neozone;2-Phenylaminonaphthalene;Capillene;Acenaphthene;alpha-3-(Nitrosoamino)propyl-3-pyridinemethanol M+2ACN+2H;M+H+NH4;M+H+NH4;M+2ACN+2H;M+2ACN+2H;M+ACN+2H Multiple InChIKey=ZUOUZKKEUPVFJK-UHFFFAOYSA-N;NA;InChIKey=KEQFTVQCIQJIQW-UHFFFAOYSA-N;InChIKey=WXQYRBLGGSLJHA-UHFFFAOYSA-N;NA;NA 119.072 23.2 4;4;4;4;4;4 119.0833_62.4 13089227.5 15114130.7 13148507.9 14159368 13798649.4 13281902.5 15171114.5 11489114.6 20123031.2 20199441.3 11627222.1 14202372.5 11878920.5 15095575.1 11462707.7 9073530.6 10284900.5 14070614.2 25298342.4 18983671.1 21342241.1 14366294.9 12559897.8 19132123.5 8554239.4 12372750.2 12780812.9 24279910.2 16565454.4 10373287.5 11826011.7 11081570 19412551.7 21517405.8 24924484.7 18316216.3 20539141.7 9631798.7 12880276.7 13270202.7 17552666.9 12978287 11880425.4 16237150.1 20842789.3 15509782.2 10163798 10590721.5 11807342.7 12441026.7 11865643.4 11395959 10958359.7 12519069.2 15195262.6 11003998.6 14806961.7 15008505 13105097.8 17081987 17446784.7 19738437 11731927 14147145.3 15878607 20101293.1 13069425.3 15521260.4 13824368.9 15228903.9 18226313 13237251.8 28021484.2 19987670.5 12923528 12128972 14333711.8 31407817.3 12299941 14857541.8 19625753.6 15382503.9 25220330.7 9851991 12793273.5 12145962.5 12515525.5 14100689.5 17360763.9 11120817.5 15860478.8 16545733.3 14558274.3 17471637.2 9983886.6 11643715.1 11272057.3 11769002.4 11509537 10912420.8 11485843 11732955.3 11557627.8 15350413 15218236.9 14275420.2 14479928.7 10766977.5 16320593.4 17221699.3 15207636.4 13989682.5 14572840.8 21488030.5 14158777.5 15125863.8 13979262.2 12472701.6 11064286.7 14019933.1 13888725.7 13432167.7 13335712 12368935.3 16797410.7 12181952.8 41289693.5 14290944.9 13481279.6 14434829.2 13160049.3 18812600.4 18142640.1 15106164.8 12499428.9 17526451 13077955.3 17612683.3 13201301.6 16165582 15301091.1 16246628.6 15340517.2 13944302.7 17792137.8 17315715.9 14914142.9 14681165.5 11721228.6 9605948.4 15916605.1 6561093.5 12924222.8 17219569.6 24391975.8 9293959.2 14337406.3 16156497.8 16975176.1 14223463.7 13544519.9 13747596.2 12815612.4 18307739.4 19611859.4 28645861.6 16877444.1 8108949.1 13376814.2 14493816.2 17721956.1 18858601.5 14106772.3 12995053.9 9610453.9 16254058.5 15122585.7 15762295.6 22697136.5 16518821.7 15348498.5 19049795 7267322.5 16457937.6 12151367.3 16233250 12696596.7 18740799.9 19879707.9 10356534.1 14629545.1 15451109.7 16795043.4 11587243.6 13304089.7 15387141.9 17657560.3 17044821.6 9192086.9 10847030.1 10327245.6 9926997.1 18286029.9 12000174.4 20403187.3 17606341.4 13677590.5 19983645.9 16014989.5 11368617.4 11757349.4 12271152.5 20728654 16285813 18596845.1 20579695 19328392.2 16026487.4 12610931.1 17125791.5 16418155 15651784.8 11445772.9 12114646.4 12507922.4 21205575.2 16563949.1 14625912.2 5877211 13540147.4 15328484.7 13561610.6 13633447 5859562.7 21111772.1 19434820.3 19210336.8 15569841.4 10927549 17049971.7 19173639.9 12571446 14557409.2 10515080.5 11317252.5 11187922.8 18444035.2 119.0833_62.4 C16436 Valine M_[+2] Unique NA 119.0833 62.4 1 119.0855_26.3 10185522.3 17651994.2 2387492.5 7333816.3 17519652.5 18131359.9 15844375 22102093.4 23499573.3 23408890.6 34812628 18994638.1 15995362.9 20308584.4 20512306.7 17729180 19597284.9 25598802.1 27233271.7 25685562.9 20965733.4 20027625.4 17652052.1 23336015.4 42095199.1 8434295.8 6713765.3 29058240.9 18978677.6 41736712.6 24093228.5 24399911.6 28440949.9 20274683.1 19352991.7 26179463.6 36300017.5 20615832.3 19367032.4 24777305 13938107.6 20679287.4 22692037.6 18282486.7 20278865.7 19477287.1 17914227.4 14654345.4 6710527.7 5332123.3 17630464.9 13158291.2 12092936 11867926.2 23493168.3 20056516.8 21683797.9 19791650.9 15880132.3 22941029.9 23527646.6 30723446.5 19941395.8 19317554.1 26033243.5 22160189.1 12943024.5 18520019.9 19011084.7 33302260.9 33165002.2 29120586 14421893.6 19182894.2 6448495.6 10803131.8 47752974.8 11820483.9 27499177.5 22715362.1 30820499.9 19582049.1 22854436.5 15358989 12071647.5 14519347.7 21346612 16540517.3 28039344.1 17168785.9 17120512.9 26177763.7 25047380.5 17721399.5 16551434.4 19115658.7 26234964.5 8811893.9 8424548.8 24325542.9 15391123.7 14620415.8 15300357.1 19845279 22987416.5 22400826.9 20398304.3 18801451.1 21170647.2 26951916.2 18870031.4 24549585 24310359.9 22238809.6 23740317.4 16804439.8 22514338.3 24553803.4 21556840.7 19207935.2 15830106.5 24914590.1 17440484.7 9163741.2 18773567 19285821.5 15671204.7 21193965.3 18824571.3 16509063.9 16058783 22726731.2 53397833.7 27962699.5 19311642.2 21387299.4 19694581.5 7877591.6 26395587 19703002.4 21570593.1 17512592.2 15497372.8 57870051.5 18877735.5 19106418.6 9841600.3 13224699.2 16322940.5 13811706.3 6558902.8 1534663.4 19479743.1 23633219.3 12968729.4 22593345.8 16371387.2 39108586.9 11462049.6 21860116.5 19160612.9 19674855 22319215.9 26757861.7 31098833.7 26297044.5 18163860.9 18435186.2 24601290.7 18747863.7 18385975.7 15333932.2 19102731 4912570.3 10736242.1 20623070.9 33258558.2 20206392.4 26160411.1 30111626.2 23677798.3 16739983.6 23977053.5 17936004.5 28082220.4 22063704.7 27103715.2 22013788.6 40308768.9 21269055.7 11875239.5 23885662.7 27514646.7 20839217.5 28901733.9 15854635.8 7354902.5 7679817.5 23232342.3 22323034.6 11280570.8 12275970 15846593.2 28225356.9 22889769.1 15724832.8 22275603.5 24632110.6 14769970.3 26957341 31439752.6 18282564.4 18990337.6 25698422.1 18946365.7 16836776.1 18882246.5 21927219.4 22176540.5 28741152.6 24410500.9 19671987.6 3307621.5 0 26399029 20654219.4 29894966.1 16991490 25480864.1 21945700.8 34017221.4 23894588.4 19436645.8 25513512.9 6263816.4 23909180.2 13447619.2 28027606.6 41592690.7 18633604.3 17033595.8 20185839.4 22783535.3 7087336 8528913.3 18344943.5 13580806.8 119.0855_26.3 C14395;C19549 alpha-Methylstyrene;1-Methyl-1-phenylethylene;2-Phenylpropene;Vinyl toluene M+H;M+H Multiple InChIKey=XYLMUPLGERFSHI-UHFFFAOYSA-N;NA 119.0855 26.3 3;3 119.0896_59.5 233136531 231534432.6 204216763.2 207390036 242576785.4 235551347.7 247090698.7 217386207.6 288009416.3 324266557.9 217120716.3 241122751.1 227043232.7 253174798.5 212064014.8 164842936.5 181916703.5 266838961.7 360138501.3 308491881.3 338409239.3 266370888.4 203310905.9 274259337.3 159130736.6 201616917.4 208423177.2 351760799.1 302313377.7 188715953.4 192816962.2 202870742.4 300533612.4 322278063.5 351227804.6 280568112.5 312566282.2 171516382.6 243437047.3 237352868.5 264902397.1 234130030.1 218387887.6 270530283.6 309586603.9 267983960.6 172988769.8 208551297.7 209750257.5 193711960.7 215156368.7 217344863.8 213654771.8 209051936.1 251819132.2 197057456.5 268481635.8 270061151.1 231109883.4 294874404.8 272625725.5 232392900.4 201710475.7 251127596 251104439.3 286634303.4 225708621.5 264774754.9 257725436.5 240790173.8 289918857.9 234882016.5 424093528.9 294878662.6 209004368.9 218590624.3 237498205.5 442854055.2 210934953.8 230678030.3 299915215.9 251054233.6 361009068.3 169523332.6 219661732.7 230289971.7 222736263.9 246091409.2 292220593.7 189242507.6 264653507 267217633.4 241474831 270012121.1 171533870.6 216117878 194783560.6 199368093.1 199061971.3 216281969.1 178153669.6 198806942.6 181139921.7 232377590 244416105.8 241153224.7 237789612 210784632.6 271356380.3 293179285.9 259542344.7 277264996.7 261570962.5 350797371.8 262943371.5 250733198.8 229966303.9 198202882 175678566.9 218705589.3 258356128.9 222254964.3 232667958.7 201253051.3 299337163.1 192998471 460258431.7 240743076.5 230380765.4 228377248.3 227344482.8 320825751.4 310123905.8 292638547.4 217246995.3 311207079.1 230353010.4 180444652.5 206783436.5 266533594.6 249492705.5 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67565392 58238561.3 45296243.6 119.126_280.7 - - - - - 119.126 280.7 4 119.5137_294.4 1225306.6 1675523.7 1175602.9 1991657.3 929556.3 1655226.3 1415091.3 1173593.2 1131778.7 685149.9 1396641.1 1218663.1 805035.4 996063.1 1234422.2 794820.8 1399647.1 1034339.5 1454968.2 1051478 684713.3 1066093 1089133.2 1026703.3 1370833.9 1182801.7 1363238.2 1067032.4 1194267.5 1291383.5 963586.2 1504834 1592500.6 1394004.6 1779330.7 1010665.3 685575.1 773600.8 1572536.7 1052179 1115478.9 1175255.1 1390423.5 986949.5 1329398.5 1263810.8 1542884.3 1441142.7 1446800.8 1175200.2 1144259.9 0 0 0 1694559.3 1327894.1 1275579.6 1637985.1 1038029.9 1583908.1 1369628.7 1255588.9 1372951.2 1509397.3 1164739.6 1684377 971477.8 1756958.4 1026067.6 1101456.2 1142717.3 1094536.4 880335.2 1084723.2 0 0 1430235.7 1061464.6 721292.9 1436463.1 860776.9 771914.6 664831.9 1046428.3 1446636.5 1491764.8 810964.2 976688.9 1359810.1 1313023.3 1341772.3 1290929.4 1197866.3 1127257.3 1116842.9 874360.5 880512.4 1244309.6 1191224.1 0 1357928.6 1287134.9 0 1068947.2 1302105.1 1370510.1 977862 1267827.6 1140991 1279864.6 1399938.3 1117658.9 1041375.7 1556778.5 827143.9 950837.6 1007927.1 1257656.4 1081329.5 1044702.4 1027153.6 1240105.4 982828.5 763521.7 909010.5 1242868.7 1760505.3 1191824.3 902974 679007.1 1444145.2 845897.8 1072333.1 1353919.9 1306956.9 1330904.6 762631.2 1300423.2 2163645.9 1209936.7 1391871.5 1361835.7 1372468.9 1569728 682775.2 995016.8 1108338.3 1581008.6 0 682130.3 973359.1 1496353.9 1622871 1243885.6 1394601.9 1143243.3 1406745.1 1593098.5 1520741.9 1401465.3 1310511.6 1138150 1403761 591580.7 1426075.7 1057160.5 1372579.8 1339784.6 1316208 998271.7 782603.8 1508073.7 963166.1 1175343.8 1004211.6 1173284 1498206 957958.8 1173475.1 794742.7 1091897.8 1245391.3 1069108.6 1197795.4 1443779.7 1462031.6 1300701.1 1360931.2 1647018 1346462.5 1262243 1060250.9 1094350 1465247.4 1240812.8 1727410.6 426525.8 1149790.6 657641.7 0 880797.3 1000200.7 1186702 1687492.8 1153195.2 1252743.4 1173093.8 1321648.4 1073543 1134782.2 1272701.8 894407.2 1738236.4 1372682.2 1003366.5 951176.2 983191.8 1062936.3 1268218.4 1595032.6 1113517.1 1828565.8 938843.6 0 1255078.5 1109586.2 1954592.1 1003569.6 923540 1002535.1 1421461.3 1490175.4 1160451.6 0 1169678.3 846958.4 1399987.6 695919 1493347.6 0 0 1185231.2 0 0 0 0 0 119.5137_294.4 - - - - - 119.5137 294.4 4 119.523_29.5 3999825 354235.1 155991.4 346954.1 404528.5 2532667.3 331221.7 606218 617456.8 123589.6 583906.5 114668.2 1142155.6 435754.7 174263 324164.1 1103999.8 126850.2 458028.1 129684.6 1457434.9 1737835.6 355759.8 1159910 144808.6 113622.9 197604.3 322522.3 236981.8 130443.5 343527.3 92845.2 412167.7 673185.4 127455.5 124445.7 1092728.6 118832.4 128946.9 182070.3 182532.9 118532.2 250736.3 115554.5 117000.3 120987.3 156746.7 933339.6 120139.4 135810 111528.9 177141.4 3244994.9 183437.7 469754 198931.2 128052.7 168987.6 84796.7 1087582.2 154567.2 143299.1 1204307.2 174820.3 179169.8 286417.6 593369.2 164813.4 209197.6 156762.8 979514.5 130300 1411875.3 171950.1 140540.3 178171.5 176867.2 868420.5 169085.7 474339.1 1860518.3 183064 142311.4 100661.9 131781.7 152249.2 213516.7 150242.6 132389.3 110445.9 189311.4 356633.2 166410.4 157830.9 80408.9 231522.5 3078145.3 123665.5 152475.5 136879.4 175265.2 1349616.4 1323757.6 363968.5 176527.7 255568.4 221827.1 213743.1 133957.2 174162.9 228153.6 154560.6 2416622.1 177393.2 176889.7 115838.4 1305436.3 130326.3 151864 831585.3 110141 203280.6 143488.6 173375.8 92198.2 123383.4 754218.3 85252.1 2535682.9 146953.7 238991.9 174520.6 199084.1 134570.4 120584 1063182.3 160184.4 2097302.1 217587.7 130441.3 119580.2 176009.4 424675.2 108098.4 121861.8 177719.1 250551.5 249648.9 179789.2 592161.8 715658.9 132199 156146 104517.8 929522.9 43464.7 126408.6 1340685.2 72251.7 1122633.9 312933.4 132584.5 1391611.9 118478 1916044.7 603467 499423.2 232561.2 226173.2 192546.9 1396094.2 484357.2 131279.3 154958.7 41941.4 156920.7 204602 119642.4 170970.3 201111.4 320208.4 518020.3 109539 157839.1 267327 236504.4 387357.6 137658.3 183362.6 385393.3 62383.9 156555.1 124295 164436.1 254141.4 226005.2 3198097.8 569400.2 126973.6 770251.2 152590.7 166767.2 163820.6 708255 171456.7 251532.7 225110.7 220718 201294 1207438.6 374028.5 182995 320225.8 357065.9 282249.7 272888.6 444952.6 249513.6 214239.8 608997.1 184423.2 149190.2 257683.8 165050.2 166230.4 213482.2 216269.4 245961.3 249559.3 136645.3 216917.7 241933.2 162406.8 666886.8 2921283.3 109455.1 165069.8 2502621 187555 244396.1 2537067.7 249076.1 173262.9 278242.3 169757.3 190257.4 269670.2 119.523_29.5 C18929 Drazoxolon M+2H Unique NA 119.523 29.5 4 119.5331_203.2 930036.9 472645.2 0 0 488439.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 680500.7 0 0 1727441.5 0 844342.1 0 0 0 0 0 0 0 0 0 0 0 606228.7 0 0 527788.8 581247.7 589166.8 530926.1 645684.1 0 0 913443 1241584 1246455.8 927703.6 726674 381506.7 558161.8 547982.6 503074.2 686833 628666.7 409151 871617.5 753739.3 712308 573125.3 311204 566887.5 1085496 709281.7 0 0 558155.8 695939.5 1128845.8 879333.3 331369.2 1021484.1 149082.1 510445.3 520392.9 1068493.3 921637.2 252365.1 788448.3 602305.7 0 857222.3 529044.6 457229.7 0 541947.3 656709.3 662256.7 171812.3 449124.9 0 1075722.7 0 825122.3 0 0 0 0 0 0 0 614608.9 0 0 512763.5 0 0 0 403343.1 620509.5 0 700077.1 0 0 0 0 517902.4 0 0 0 609804.1 0 0 0 0 358968.6 0 0 519792.8 0 0 0 0 398843.5 0 0 1015873.7 0 0 0 0 1194117.3 974363.2 1565981.4 968047.3 0 0 0 884062.3 0 0 0 0 0 0 0 0 0 0 1031157.6 616476.7 0 0 0 510090.4 0 0 0 0 610262 750156.3 0 0 625420.8 625251.5 406065.5 0 0 0 495217.6 0 0 881644.5 0 345078.4 474234.4 927178.9 0 0 539534.7 0 0 0 656750.8 987094.2 925381.1 535865.1 1194066.1 709746.9 682541.7 403968.5 544139.4 472140.5 582335.7 561581 731718.2 611131.3 603099.7 660972.3 466820.7 589162.2 825182.4 728045.6 653164.2 741918 748134.4 751637.1 500973.7 540920.7 661082.4 580659.9 670977.6 0 791576.4 0 0 423227.5 0 0 483717.7 2209184 0 424471.1 0 0 0 0 0 0 0 0 119.5331_203.2 - - - - - 119.5331 203.2 4 119.9571_91.5 0 0 319093 306442.1 291681.1 486128 491744.3 561049.1 0 683775.7 488088.9 395816.9 432046 0 290076.9 367653.1 475548.5 1790657.7 257783.2 415878.3 437762.6 0 319688 742510.2 0 0 0 0 0 0 0 0 0 1753871 0 363468.9 295565.4 0 0 305725.6 454598.6 166083.8 364663.7 0 0 0 0 0 383966 199044.4 0 0 0 0 0 0 0 0 0 471180.3 0 0 0 0 0 0 0 0 0 0 0 391325 686974.7 471842.6 0 0 0 2081973.4 0 0 0 0 0 0 0 0 447686.6 0 0 338484.8 388451.3 408065.8 442917.6 429950.4 465624.3 0 0 0 0 0 0 0 0 0 374229 0 527475.2 0 0 0 0 564968.9 0 0 1199250.1 789408.1 0 1340678.3 0 287583.6 396211.7 0 381155.9 0 0 468790.4 0 441332.4 365429.8 0 391455.6 895762.9 360769.4 0 417735.4 257640.3 0 391631.9 0 177281.8 147412.3 316501.2 382571.2 363310.6 0 0 0 0 0 0 0 0 0 339126 0 425973.7 497043.8 271925.7 446769.4 0 702694.5 0 0 435302.7 0 265448.5 0 591187.2 0 0 0 522019.6 287662.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 536015.2 0 668979.1 0 0 0 0 0 251682.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412418.5 0 0 0 0 0 0 0 0 0 246327 0 804056 0 0 948981.2 50707.1 311206.3 0 0 744648.5 326886.9 0 532825.1 0 0 225333.1 0 0 119.9571_91.5 - - - - - 119.9571 91.5 4 120.0032_68.6 61700652.3 42677956.3 44642555.4 44744930.7 41762096.3 48181378 55930701.2 43165479.5 74080787.7 62703244.8 34367372.1 51035676.6 40615516.9 46739704.1 32404789 50179110.2 44767704.8 48031500.7 54628031.2 59289825.2 76183641.1 61506252 52848025.8 39684194 62504487.9 45456099 45512161.2 49442485.9 69721866.7 36388441 51533980.5 45750992.8 58463814.7 63944970.9 57859621.5 55561778.8 48413922.6 66367321.2 63392772.2 46687594.8 68070993.9 53758640.1 36062087.2 55075623.3 64077620.6 54568890.4 60063591.3 53726389.4 47195449.6 46580477.2 32893940.2 31732529.1 43509239.6 43144613.7 48421445.5 47084105.3 55251069.5 57167235.2 43211198.9 48628029 56472597.2 32188487.4 50089421.8 46132912.5 53894911.9 60866458.8 64775851.1 52338251.2 49924263.4 72117003 31865174.8 56536815.1 48753272.1 63065638.6 41632761 47205411.5 54637067.2 54857870.7 70003675.4 62167923.3 68643662.4 64192103.5 84263889.6 38705816.7 47859393.3 64469207.4 50888357.8 58600796.9 55081800.5 52568994.3 61657783.6 60927817 55967268.8 55182442.1 39574478 66093980.5 53020061.3 42101293.9 41176347.9 47017901.2 51334227.5 40689539.6 41528634.9 69211181.2 66585797.4 61241497.5 51935115.8 64715220 58372245 62225794.5 61374552.1 53662124.8 64415861.4 62072905.2 49547881.5 69104815.9 57034474 34148021.6 56966291.8 47773092 45301285.6 44587779.1 50557471.1 40220646.3 58720576.7 57797907.7 52215923.3 53658560 39124257 50648667.1 48607134.7 58960504.8 56183724.4 56956393.7 49455403.6 52793015.6 42095672.5 14748894 47937340.1 53052189.1 54240563.2 70773703.7 50931133.8 44690259.6 58304826.1 73245564.3 46987135.4 48191361.2 49428041 48609654.1 46854894.2 28143070.4 40089256.4 47914018.6 42742652.9 46351757.7 44269340.4 51761043.6 50375507 68958511.6 55533707.3 56764790.2 36508197.8 49999447.2 53094727 66720992.6 51429196.1 42846692.1 47227715.1 50796317.9 48616840.6 60108616 55429405.6 45684310.5 36539019.7 51598482.3 49490355.4 78590626.8 63455117.4 66471354.1 52454428.4 56392669.8 40154591.7 61372893.9 55445368.4 42304380.8 70864430.7 59193873.5 60870649.9 57626058.3 62421784.6 42750180 53459060.1 56486162.4 72533026.2 61367502.5 55541847.5 32673668.7 50561178.3 34323442.6 33891787.8 43270681.5 58932860.1 37741295.5 65632057.8 55419539.7 58790188.8 49057228.5 62278887 51390388 72882329.3 69549068 55071258.5 59110198.7 46258285.8 73180760.7 62526456.9 61745361 61990261 63788514.5 53832380.4 62149534.8 44724832 47585426.9 44025909.6 51951157.2 50192344.5 43809331.4 43335493 64876595.6 61643059.4 65939854.1 62160883.9 44768576.6 24326148.7 70430189.2 52217931.8 49764444.4 52856589.6 45762224.4 62223794.2 51159614.8 46932966.8 45466539.7 43559632.8 46371706.7 60118715.3 120.0032_68.6 C00037;C01837;C06808;C19445 Glycine;Aminoacetic acid;Gly;Nitroethane;Acetohydroxamic acid;Methyl carbamate M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=DHMQDGOQFOQNFH-UHFFFAOYSA-N;NA;InChIKey=RRUDCFGSUDOHDG-UHFFFAOYSA-N;NA 120.0032 68.6 4;4;4;4 120.0255_285.5 2144688 2061772.2 630433.4 1989677.2 1675870.2 7879841.7 4247062.5 3562004.7 4611734.3 3441476.8 5926606.3 2592247.5 1672469.1 3186445.5 2794998.5 2391440.3 3696348.6 3502922 3852344 3377326.3 3569623.5 3322503.3 4371101.7 2785637.6 2840928.8 1820618.5 1158389.1 2842162 3455525.6 3799170 2940169.5 3217669.2 2993188.6 4544617.8 5245473.5 2969120.8 3672191.6 1945712.2 3135369.7 1676089 3174797.7 3171337.3 1905975.6 2674220.4 2363597.1 3644199.3 3216870.4 2595539.9 1941813.6 2546490.1 1210294.1 882420.5 0 1111469.6 1786586.1 2523649 2743039.7 2870213.8 2794139 2791349.1 4595373.8 2833702.3 5014472.2 2976298.8 1929657.3 4480186.5 3374598.3 5166922.8 2420691.3 3574483.3 2033676.9 4436833.7 3039771.7 2573154.8 922362.5 0 1220719.2 3248217.4 1441783.7 2948688.7 4164616.9 2176380 3297741.6 3740315.6 3599989.3 5316863.9 2729766.1 3537462.5 3568843.2 4079743 4402703 3776888.8 4632764.2 1888907.7 2838618 4231449.3 4574937.7 958283.9 1036731.4 1076893.2 0 1112815.5 234442.4 3598546.4 1561102.5 3581832.1 2094402.1 3249989 4513935.2 4882927.5 5767574.7 4098530.8 3346812.4 2902198.1 3590127.2 4638884.1 4499730.6 3883162.1 3454444.1 2837140.4 3680379.9 4777075.9 3253037.4 807679.8 2230295 4381990.3 3086081.2 3324850.6 3465259.2 2185905.8 4102369 4806960.9 1863971.7 1495223 3350679.2 4239292.1 2718742.1 1872885 3936507.1 3385749.5 2923903.6 2457931.7 2645692.9 3408025.8 2558291.7 3292012.7 2668581.5 1410781.6 370496.5 0 2138375.5 1870369.4 5630886.5 3632280.7 2791251.1 2665991.5 2530527.7 3486265.2 1670201.3 3612183 3410320.1 4407381.8 2445299.6 2271624.1 4189583.2 1809153.7 1973964.8 2894479.8 3431861.9 3089971.7 3593684.8 2603879.6 2591398.8 223934.6 1700275.5 2722113.5 2833697.3 2305603.5 2874741.6 2526739.5 4355128.6 3417027.7 2950815.5 2553534.4 3527426.1 4450095.7 3031588.1 4426524.8 3873872 2435257.3 3714153.8 3093378.4 4511226.8 4037983.1 4313090.9 5953771.4 2106246.5 1984902.4 0 837787.7 0 814064.3 2454010.8 679669.6 1810629.4 3851829.9 3661450.5 2879294.5 3384709.5 3635488.6 4146888.4 2994605.7 3128631.5 3694617 3321845.6 3217999.3 4742668.7 2060563.8 2874712.2 2944171.4 4558945.7 3301524.4 1179889.9 0 1301819.9 2998266.2 3387292.9 4616516.1 5101127.1 3213807.6 3526340 2631049.1 4877981.4 4795348.6 2257554.6 3618687.4 3429406.9 2094705.7 4235817.6 3584908.9 3623066.5 2422908.8 4870096.1 2439106.3 1107851.5 232258 3882666.4 120.0255_285.5 C04666 D-erythro-1-(Imidazol-4-yl)glycerol 3-phosphate;D-erythro-Imidazole-glycerol 3-phosphate;D-erythro-Imidazole-glycerol phosphate M+2H Multiple InChIKey=HFYBTHCYPKEDQQ-RITPCOANSA-N 120.0255 285.5 4 120.0255_91 9466660 14853669 10343888 6788269.5 5763643.1 6438491 13580313.6 10574184.1 7869545.9 6417835.4 8551795.6 7847098.3 5444899.3 8486132.9 6525142.5 4801940 8723181.3 8348576 8061359.1 4838566.1 5268136.9 9788975.1 3325147.9 5221736.6 3415392.6 8407657.2 304642.3 3185160.4 5978002.4 9501823.1 6038795.6 7941965.9 4622182.6 6932713.4 3253176.3 3885563.8 3041322.3 7939957.7 7356929.3 2981866.7 4940040.4 11062670.4 2356292.9 8191911.4 4504388.7 4547886.4 13578950.7 3252593.2 9040274.4 7412082.5 32775423.8 14987190.9 22079320.6 3660235.7 3381331.7 6104057.6 4365154.3 7297448.1 6993794.6 6255447.5 5157226.7 4770042.8 6535213.9 6018701.5 6165548.8 6580601 5070288.7 8030010.4 5490454.1 5094440.8 5422569.7 5376618.5 5384524.1 6105682.4 14296653.9 40086405.8 4386578.5 4904197.9 6104399 4477207.5 5867884.9 6596037.1 7364310 6226139.2 4893194.8 5214810.5 7637326.2 7029131.1 5452935.6 7345178.4 5796035.5 6908169.9 5713217.6 6360379.5 5882281.8 6434668.1 6054969.7 4519318.4 3386190.1 14938177.2 43222095.9 3088667.8 16346202.5 4687707.4 7931487.6 6115372.1 5040422.8 4831653.6 5696024 6175675.2 6384338.6 6130219.8 7292035.1 7082259.5 6038703.7 5625934.5 10788006.8 6866171 5810647.4 5895675.9 5152952.8 7061492.6 5778496.1 7020642.1 6550975.4 6390089.8 4564501.6 5916311.7 5614069.2 6355500.1 5771608.3 6262888.3 5906427.5 6136704.9 5644116.9 6745597 7302910.2 3895208.7 6689428.3 5578294.2 6735192.9 7135254.9 5872213.3 7259517.5 6706723.9 6073550.7 5547623 3149446.8 17529643.6 36003356.3 21658246.8 4736603.9 3978202.4 6698693 5710987.9 5109739.4 5414793.2 6238652.3 5157225 4211450.2 4083126.7 7521544.7 6156245.2 6062305.7 6076288.1 5472384 6417837.8 5547934.2 7222595.6 5450743.1 7308822.5 5282813.1 8034113.7 1340554.8 6111817.8 4222141.2 6677317.3 5825331.5 4835403.7 6393912.4 9865634.7 8974271.3 7729126.7 4237212.6 7584816.9 6578648.2 7524728.6 5649468.2 6338132.5 6882558.5 6033085.4 7749091.2 6220068.4 6521207 4572707.5 5810614.8 6644285.7 1379581 22365453 31979541.9 22112375.4 3350298.3 6195271.2 4526293.6 6634156.8 6948194.2 5389681 5118454.6 4959337.7 5513858.4 5197797.5 6204110.7 4528349.6 8418944.8 6474425.3 4956098.6 5690241.9 5700889.4 5765373.6 7087047.9 6418625.5 5785363 3858140.3 31825841 5017150.6 8231103.4 5394498.4 7714414.1 5072379.4 5947957.4 6060665.5 7525595.3 7453393.4 6869184.5 6493966 4952211.7 6094651.4 6753609.3 6881352.3 5053231.1 4949568.3 4847901.6 7516553.4 5256841.3 6583141.6 5722260.8 6107324.6 120.0255_91 C04666 D-erythro-1-(Imidazol-4-yl)glycerol 3-phosphate;D-erythro-Imidazole-glycerol 3-phosphate;D-erythro-Imidazole-glycerol phosphate M+2H Multiple InChIKey=HFYBTHCYPKEDQQ-RITPCOANSA-N 120.0255 91 4 120.0414_69.7 3272566.3 3139489.5 2690491.7 2544995.5 1805793.3 3764724 2998449.9 2695485.1 0 2175146.6 2763890.9 1909330.4 1302297.3 2206551.8 2986946.5 1673421 2046604.4 2253849.1 2720986.7 2760786.3 2313819.3 2744912.5 2233779.4 2023825.3 2455822.5 0 1960572.1 2515562.6 3028257.4 2697347.4 1844637.9 2559062.6 2037719.3 0 0 1874514.9 1687580.9 1973730.6 2516446 1359857.1 955317.5 1607101.4 2857417 2299511.2 1771884.3 3310179.9 2643309.5 2808307.9 1968645 1819668.8 4658553.7 3102534.1 0 2586349.9 1104202.8 2243223.1 2788964.1 3004058.1 2621295.7 2565571.8 3069658.8 4294349.2 2642516.7 1138014.5 3143882.5 2138229.5 2820259.3 0 3043594.6 1988088.5 3210873.8 1902239 3069943.8 3616958.3 0 0 1504017.6 2977444.5 2646894 2706658 1564265.5 2757689.3 1974643.7 1579070.7 2032420.9 2184443.7 2155849.4 1351321.9 2458073.2 1793026.6 2500374.6 1345172.1 2417163.1 3188533.7 2274758.4 2061576.9 1900223 1995187.9 2199084.5 2593266.6 0 1779952.3 2162338.1 1816803 3239984.2 2464027.8 2903103.5 2376758.8 2273051.3 4655231.7 3013001.9 2548859.3 2896838.2 2519815.6 3069917.9 2081765.1 0 1747057.7 1952732.4 3454494.1 2004405.1 2176466.3 2375181.8 2501007 2111579.3 1579322 2391544.5 2471593.5 1765934.4 2662401 1927807.5 1857807.2 2688085.4 2373953.7 1563704 1590407.3 1550331.2 0 2792211.9 1526147.8 1662947.8 2150982.9 2362653.7 2132680.8 2003073.2 2721382.5 3599110.1 3222604.4 3734762.4 0 3414762.3 1034029.5 2203640.6 1860116.9 1851889.2 1832436.5 2855992 1697702.3 1478129.1 1129645.5 2213760.9 1887163.3 2379880 2205500.3 2379597.3 1931359.8 2345205.6 3051427.7 3528341.4 3427922.7 2224400.8 2145492.8 1981356.1 3800074.4 3244119 2058405.3 1911103.7 2271069.9 1734785.7 3991039.4 3875652.5 1670605.1 2863857.9 2285697.5 2807151.6 2863694.5 1852901.8 0 2128101.6 2232845 1759150.1 2558002.5 2031607.1 3305213.7 2080213.2 2287987.1 2409983.2 2202199.2 2463549.8 2493166.4 0 1848637.9 2517014.2 2447937.8 2391073.6 2646436.4 2544314.4 4317034.2 2815444.7 1624603.2 2480543 2212478.4 2890419.7 2841226.9 2585012.4 2879937.4 3188910.7 2892927.9 2893048.5 2782791.7 2321996.3 2927378.5 2290099.7 0 2472156.7 2357726 1922204.8 1729598.5 2414383.5 1717575.9 2266326.9 0 1886546.8 2161430.6 0 1643786.5 1560369.5 1726630 1231454.3 2798031.4 1706854.9 2195733.1 0 0 3577579.6 4574681.1 1450750.5 120.0414_69.7 C00295;C01187;C01471;C02333;C03030;C05986 Orotate;Orotic acid;Uracil-6-carboxylic acid;3-Deoxy-D-manno-octulosonate;Ketodeoxyoctonate;KDO;2-Dehydro-3-deoxy-D-octonate;3-Deoxy-D-manno-2-octulosonate;3-Deoxyoctulosonic acid;Acrolein;Acrylaldehyde;Acrylic aldehyde;Propenal;Xanthopterin-B2;1-(78-Dihydro-24-dihydroxypteridin-6-yl)-2-hydroxypropan-1-one;Uracil 5-carboxylate;Uracil 5-carboxylic acid;5-Carboxyuracil;2-Propyn-1-ol;Prop-2-yn-1-ol;Prop-2-yne-1-ol;Prop-2-in-1-ol;1-Hydroxy-2-propyne;1-Propyn-3-ol;1-Propyn-3-yl alcohol;2-Propynol;2-Propynyl alcohol;3-Hydroxy-1-propyne;3-Propynol;Ethynylcarbinol;NA 1986;Propargyl alcohol;Propynyl alcohol M+2ACN+2H;M+2H;M+ACN+Na;M+2H;M+2ACN+2H;M+ACN+Na Multiple InChIKey=PXQPEWDEAKTCGB-UHFFFAOYSA-N;NA;InChIKey=HGINCPLSRVDWNT-UHFFFAOYSA-N;NA;NA;NA 120.0414 69.7 4;4;4;4;4;4 120.0444_294.4 11016109.3 8721226.7 6691485.2 8698092.8 6231438.3 6040467.8 5695240 5460470.6 5336725.4 5716497.7 6182427.7 6962148.1 4362328.9 6202510.2 6081572 6185822.8 6181529.6 6475667.2 6125532.3 5313675.1 5874879.1 5681987.5 6411288.2 4967118 4984699.4 4837847.1 7508156.5 4766468.2 5347471.7 6129344 4461959.4 4340119 7298635.1 5850366 3696258.5 5995240.4 5812237.9 6457617.9 6268755.6 4360437.7 5302190.1 5403685.1 4115315.6 5069032.4 4823422.8 4838041.6 5416582.4 5529968.2 4963290.2 3885159.2 5344722.5 5109099.7 4656122.7 3221219.9 4990630.5 5011012.4 4574142.3 5537591.2 3223308.4 5089620.6 5963973.7 4302611.3 5043074 6453861.1 4299403.3 4032220.6 5432611.2 5338112.8 5176902.5 4384425.8 5222217.8 6858933.7 6737488.4 5663636.4 6473697 8803671.1 7340599.4 5804143.3 5105962 6861954.5 6376085.8 6120988.9 4188072 6154619.5 6993142 5767886.7 4617137 4630045 6968937 7485044.9 5455393.7 7006353.7 2389706.4 7683347.1 6434249 6606780.7 6826753.2 6893180.5 6415764.7 5942109.1 6860752.9 6377006.4 4530971.9 5988861.4 6545198.2 8446958.4 6188763.8 5531001.9 5177375.5 6068365.7 6185179.9 4101241.2 5954691.1 4323861.6 6473512.6 6839415.3 6311095.4 6868570.6 5684230.6 5646810.1 7630525.3 5297754 7289719.9 7141399 6514876 6594968.6 6796652.8 5941896.2 7776970.9 7218498.5 5087014.9 7355088.9 4913251.6 6861023.1 7044428.8 5647544 3459942.9 5479667.5 6010085.7 6752162.1 3731342.4 4391776.6 6335633.4 5894433.2 4180664.7 3480904.3 5272234.5 2915548.5 3301504.9 7308719.9 6258558.9 8275592 4729048.4 7399309.3 6250090 7480589 5405066 4911033.5 4360871 7553152.6 6046102.8 4960689.3 4168043.9 6346295.2 5225065.1 4735593 4507185.7 5569339 6397759.6 5968747.8 5982081.9 4388616.7 5325146.1 4846851.5 7497333 5905008.4 3139576.9 3312731.8 4190895.9 5267473.6 6991881 7065119.3 6634359.7 6600129.6 5435065.6 3689290.8 3417542.8 6152432.4 5904091.7 4653533 4968519.7 3614018.5 5725159.7 5596359.8 6130567.7 4967184 5113676.5 3406031.7 5198980.2 5078108.5 6551880.5 5045809.7 6161113.1 1745753.5 5489470.6 4679327.7 4719463.5 5517423.7 5297206.8 5385087.2 3798752.4 4271675.6 3848963.6 2699423 6998980 5027243.5 6642276.5 5996435.4 6129627.9 6482246 5904426.9 6633936.9 5385499.2 5753027.8 5167800.2 6596537.7 4984429.2 3886337 4501161.1 4718599.9 6236399.8 5817241.1 4568396 5746263.9 4187369.7 4955892 6929521 6184817.9 5895103.9 6266946.3 5508549.7 7293144.4 7612425.2 7695448.5 5665472.8 4638387.1 8012410.1 120.0444_294.4 C03894;C06108;C10596 Propane-12-diol 1-phosphate;Fluoroacetate;Fluoroacetic acid;Cymonic acid;Gifblaar poison;HFA;UN 2642;Halfordinol M+2ACN+2H;M+ACN+H;M+2H Multiple NA;NA;NA 120.0444 294.4 4;4;4 120.0444_31.1 1963859.9 905205.9 618318.8 912623.6 1354289.6 2001293.6 5450766.7 1431852 2904283.7 2375770.9 2866469.7 1069889.1 2572487.4 1518640.2 3077250.3 1434543.1 1092760.4 1961239.6 3017260.7 1385727.2 1205604.1 1950822.1 1552469.1 1593850.8 1985938.5 939913.5 1386389 2083572.9 1799305.3 2700789.8 1394936.2 1200981.9 3023386.2 1820617.8 518660.6 2417003.4 1606831.9 2460683.8 5011613.1 4242269.2 1276119 912538.4 833237.8 1218190 1678728.5 4705526.8 1667994.8 1502879.4 1381633 851592.8 1568268.2 5763610.2 3943000.9 985969.7 1843999.9 1742294.6 1222264 1415993.5 2266222 1179183.2 3212172.1 3015249 852300.1 942774.5 1983951 6071456 997249 1760124 1857169.2 2747328.9 2791040.5 2018729.7 1381739.8 1488896.2 1293571.6 1192696.4 1564808.6 1820018.7 1239740.6 2015253.5 775585.7 1904009.9 1038260.4 1913468.9 1564067.8 2192125.4 1265718 1474235.8 1990975.6 1730321 1203728.8 1383473.6 1628416.3 602296.2 2921473.7 1360101.8 2028004.5 1481380.2 1451510.5 1611723.1 1519685.6 1493463.2 1463473.5 1509705.1 1280101.7 2011716.7 1706422.5 1849806.4 1462368.3 1805773.3 1460657.5 1507045.8 1573061.6 1621540.9 1721987.5 1773387.5 1775218.1 5782755.5 1814087.3 1679037.2 1996548.4 8389624.4 2143587.4 1587981 1375315 1347727.1 1177727 1724441.4 1688857.4 2756185.8 2186782.4 1750229.9 2185891.8 1970678.1 1784578.2 1961723.6 1341883.3 1054995.4 2152893.3 1578799.5 1869064.7 1665727.6 1454961.5 1818842.9 2051672.2 2022023.6 2022821.3 1694246.7 2009942.5 1965473 2224321.8 2178709.7 1473456.6 1351870 0 1178416 615151.6 4035880.7 1971626.8 2010114.7 1210487.9 2137401.7 1638199.7 1759931.5 3194807.6 986590.2 1086266.6 2191002.8 2397801.7 719846 1009101.3 1039532 972317.8 2703467.8 2755002.4 2910641.4 3325579.2 1603660.6 3172407.8 2698624.8 2139185.3 2220102.6 1312765.7 1273156.4 3373260.7 2050785.1 535383.1 2543964.8 3221971.1 2595034 2444444.5 998870.7 2943413.5 3010596.7 1722936.8 2052861.4 256033.5 680578.1 2061342.8 2695654 2246882.1 2603113.3 1119818.9 1063445.4 2787193.1 1245058.3 2080902.2 1377280.9 2358444.5 5253725.3 1096866.5 1399955.9 979493.8 1117292.5 2037864.3 2186721.5 2750388.2 1197749.9 1672138.4 1298757.8 460148.4 2547013.6 1465532.9 4267578.5 1546984.4 1933161.8 1910817.3 1768499.8 1181241.1 2065169.3 2685678.8 4653952.1 734290.2 2600862.4 8264.5 2428800.8 1896612.9 2042501.6 4538715.1 1841411.9 1135791.3 854948.1 893974 1515717.1 1889868.3 2806734.2 2114968.5 120.0444_31.1 C03894;C06108;C10596 Propane-12-diol 1-phosphate;Fluoroacetate;Fluoroacetic acid;Cymonic acid;Gifblaar poison;HFA;UN 2642;Halfordinol M+2ACN+2H;M+ACN+H;M+2H Multiple NA;NA;NA 120.0444 31.1 4;4;4 120.0557_226.3 1639626 0 0 0 0 0 0 0 0 0 0 0 0 1622589.3 0 1233631.9 2201702.3 0 1598354.7 0 0 0 1516194.2 4474289.2 0 0 4075262 3434883.9 4835246.6 3580458.6 2948334.4 3206948.5 4373185.3 2336581.5 3554327.6 3837267.3 2957862.2 2671428.2 2213355.2 3701165.9 3330585 6411422.4 4438406.7 3641828.5 2431932.9 3504757.8 3296154.7 2517046.7 3270702.4 3431894 5130807.3 1845586.6 0 2047260.3 2345556.5 1098684.9 1677340.2 2438668.8 2017388.4 1570199.1 2167699 2114934.4 1105932.3 3209012.3 3218060.4 3619736.5 3639392.4 2432504.8 2270450.2 2214632.7 3488899.3 1563284.4 3006493.1 3867756.8 3636574.3 4510092.3 3800844.6 4062188.4 2680233.5 4083549 2742586.7 3980549.6 2032415.6 5670128.7 3442516.5 7659963.7 2458222 4759037 4922475.8 6821873.7 1605923.2 6060960.9 1732193.8 5025550.6 3228819.4 4657688.5 4711307.8 2185720.2 2723669.7 4710492.8 1390309.1 2040260.4 2637415.6 6032456.5 4167015.3 1726092.1 0 2467157.2 1754459.5 1006458.5 2835570.9 3479521 3206821.8 6201264 3396925.4 6247375.4 2522631.7 4897217.4 2591755.4 5715171 2292427.6 4157529.1 3799788.8 1675429.4 3502397.3 6008814.4 1659220.3 3892416 4635673.5 2793537.7 2216138 2106572.3 3003840.6 3544927.3 4339124.9 3268530.4 1695436 3719758 3979299.3 3023616.6 7785907.9 3805604.9 4747429.9 3102300.5 3662222.6 5472795.3 3080863.8 2630250 5139883 5044047.2 4098002.1 3393751.8 1205326.8 1496093.8 4149480.1 4474155.6 1299473.8 2702366.2 6232220.1 1431443.4 6809208.1 2976556.6 2591781.2 3050228.1 3385202.2 3077138.6 967829.4 2431086.8 2147094.4 2645580.5 6323600.9 4203688.9 5064725.4 2721197.8 4684700.1 3937399.1 3374006.9 3953775.7 4268770.6 5316693 4489215.3 3051886.9 1647632.7 4592227.2 1166591.4 4074914.1 4529280.6 3938089.6 4193790 4054378.1 4381071 7003297.6 4463085.2 3167127.6 3840658.5 3945247 5117407.6 3099283.2 827042.3 2952327.5 2605395.4 2956333.1 6367808.1 3644015.9 6050115.3 1679626.8 1940058 4151272.8 4102297.6 4412534.1 3070410.1 6008667.6 3653985.5 5230467.8 0 2807741.9 3193346.6 4476657 2817954.3 2996105.9 5887826.5 6116845.1 3707084.5 890261.7 5038339.2 1754163 5224734.9 3826356.3 2116117.5 1487838.5 2822628.5 5462351.8 4145393.7 3241756.2 0 2896143.6 1749900.3 3083460.7 3544010.7 1847401.6 6306855.4 1330009.3 2473026.9 4875902.8 5816021.1 3355450.5 4951812.8 120.0557_226.3 C00355;C03004;C04112;C04171;C04558;C04559;C04634;C06210;C06321;C06760;C07501;C18311;C19715;C20710 34-Dihydroxy-L-phenylalanine;L-Dopa;3-Hydroxy-L-tyrosine;L-beta-(34-Dihydroxyphenyl)alanine;Levodopa;Dihydroxy-L-phenylalanine;N-Hydroxy-L-tyrosine;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;Felbamate;4-Methyl-3-oxoadipate-enol-lactone;NN-Dihydroxy-L-phenylalanine;(4R5R)-45-Dihydroxycyclohexa-1(6)2-diene-1-carboxylate;(3R4R)-34-Dihydroxycyclohexa-15-diene-1-carboxylate;DCDC M+ACN+2H;M+ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2H;M+2ACN+2H;M+ACN+2H;M+2ACN+2H Multiple InChIKey=WTDRDQBEARUVNC-LURJTMIESA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=WKGXYQFOCVYPAC-UHFFFAOYSA-N;NA;NA;NA 120.0557 226.3 4;4;4;4;4;4;4;4;4;4;4;4;4;4 120.0557_283.4 352841.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1844163.2 0 0 0 118520.5 0 2554505.3 1631159.1 0 0 3130679.8 2968503.2 724198.7 2307566.5 2742832.1 2408589.5 2394247.2 2993924.8 0 2241321.9 1156226.8 1559712.7 2942326.8 3101000.1 1770717.2 2851095.5 1758099.7 1842026.7 4071070.7 2402339.6 1813291.2 4613436.7 3211774.4 2985092.5 3580118 3001729.1 0 0 1511587.7 1159830.1 1896913.8 2094284.4 970783.6 1060607.9 789988.7 763671.6 3590599.5 1662446.5 3262621.2 2559692.8 1818698.2 1571649.3 2309833.8 698235.2 4775312.3 2507860 2444502.5 924103.1 3499385.2 0 2212604.5 2271303.5 1651061.4 1137788.5 1887069.3 1601214.3 231050.7 917256.6 1124381 2031665.8 3030817 3533667.8 3799556.5 1921908.3 2582017.4 3540173.4 3351471.6 3130528.7 2203710.7 1981655.2 3887988.2 4434453.8 4864475.2 5306375.5 2554963.8 4467840.6 1674612.3 2491591.9 2370847.5 225586.6 3937626.6 404584.9 2539539.3 4656465.2 5252085 854406.5 3457817.1 1985099.7 4554435.3 4501491.8 1893833 2226772 951027.8 70337.4 2372601.3 2555802.3 3256635.6 4882948.3 181354.6 1986622.7 1734872.4 1485487 2433436.7 2110019.5 367101.3 3234773.6 3172305.6 2818615.5 4591105.2 2278749.3 2255194.1 3844193 645325 1125607.1 1945627.9 2128657.6 2539616.9 821698.2 1439483.8 2580456.2 3401757.5 2465436.4 4494073.6 4024247.5 2833270.6 2762484.1 2539965.5 2473523.6 3141112.7 1056457.9 2528700.3 1441473.4 832446.6 2613637.4 3270652.5 3985799.9 4764217 1588570.4 1651540.8 1809853.4 335278.5 3103773.1 4105720.4 2503567.7 1362178.3 1519904.3 3123719.3 2744302.3 2560216.4 1868146.8 3631345.4 1976039.9 2481371.5 2147377.6 1416176.2 171620.2 6085662 4329470.6 4452023.3 40223.6 1635587.1 778778.1 527844.2 3528189.3 1448107.4 6316015.1 3183454.9 3782236.6 2065346 3303425.4 4403620.1 3680715.1 1794336.3 344467.3 4180576.6 2497985.4 429721.8 2346073.4 1767347.8 1628329.5 904646.5 5031312.8 2562160.5 5185349.6 2710409.2 855717.5 1163331.4 1230346.9 4069917.2 1954910.4 3202062.3 2233676.2 1810316.8 1789520.4 5869273.7 2365300.8 5321094.1 3940649.1 3888402.3 3810005.1 1966316.2 3518480.3 2977453.4 1377515.7 1394661.2 3804232 1951527 4039642.3 4936594.1 2715376.2 3788468.8 4500888.6 3492200.3 2419620.2 1652270.9 743595 2454556.9 2449849.7 623456.8 2667662.5 4177814.9 120.0557_283.4 C00355;C03004;C04112;C04171;C04558;C04559;C04634;C06210;C06321;C06760;C07501;C18311;C19715;C20710 34-Dihydroxy-L-phenylalanine;L-Dopa;3-Hydroxy-L-tyrosine;L-beta-(34-Dihydroxyphenyl)alanine;Levodopa;Dihydroxy-L-phenylalanine;N-Hydroxy-L-tyrosine;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;Felbamate;4-Methyl-3-oxoadipate-enol-lactone;NN-Dihydroxy-L-phenylalanine;(4R5R)-45-Dihydroxycyclohexa-1(6)2-diene-1-carboxylate;(3R4R)-34-Dihydroxycyclohexa-15-diene-1-carboxylate;DCDC M+ACN+2H;M+ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2H;M+2ACN+2H;M+ACN+2H;M+2ACN+2H Multiple InChIKey=WTDRDQBEARUVNC-LURJTMIESA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=WKGXYQFOCVYPAC-UHFFFAOYSA-N;NA;NA;NA 120.0557 283.4 4;4;4;4;4;4;4;4;4;4;4;4;4;4 120.0655_70.5 891207055.2 889694718.4 710788538.4 664925165 432109671.7 925629293 716720644.4 750069191.4 668227733 622166266.5 886919973.7 526421382.6 409165939.1 637548677.2 906752236.6 525024246.2 597500460.9 515969053.2 846829729.5 851648541.6 742677532.2 815150058.5 670120085.5 580008545.5 769373481.5 702933666.9 673429459.5 822771735.6 1005114458 1008103299 633807235.4 827665890.8 695313194.9 545849253.2 611870379.7 695437216.3 604854937.2 659428918.3 828561442.4 438868961.8 333681740.2 552039118.6 919704844.7 788458313.4 571149405.9 1042390662 721728379.5 820005310.1 651295391 625838908.4 813799385.4 921461690.5 830359904.5 813403723.1 445052516.8 675722745.2 853342265.1 874096136.6 800076954.4 849847654.6 946993504.6 1230860131 840729958.9 459868793.4 950303469.8 787370073.6 730623886.5 657088834.9 831615732.4 656777192.4 990898654.8 610758485.7 864466689.5 982845158.6 754576274.9 707644350.6 478021859.4 943698182.6 666475322.5 780511332.9 553187304.7 828756386.4 687674373.6 554174380 694786407.9 640945482.9 664421016.7 494032007 781805978.8 483521515.7 759888109.5 485247282.8 739170071.7 806145470.6 634411970.1 612543886.9 568702624.8 604875067.9 585322701.8 732580400.3 795197402.8 679028858.9 647822493.6 544413334 837237817.7 700967534.5 814568188.1 624449228.5 623867262.3 1065749302 683511226.6 751333183.7 710571835.8 746815315.7 831843524.3 591384877.9 546967754.8 508179687.7 582427064.6 763888630.6 652935345.2 758050319.9 732864821.3 700940953.6 680845224 546825204.1 532716910.7 773243446.6 640312059.8 872110585.4 604379824.5 608331315.7 830974731.7 786282837.1 565329249.4 577423958.2 702586672.2 343281539.9 875120963.2 488742950.9 547924057.4 660147132.7 706251044.1 639355681.9 540734728.3 768957241.3 965449511.2 997733536.1 1251870011 784691555.1 904472231.7 342377793.8 553626027.8 501568174.4 581880365.8 487161192.5 822961541.4 498440315.5 463414037 590917771 695473987.3 665636988 531185619.2 685460590.8 662894660.4 617326731.5 716628157.5 871052724.8 1027056130 1046260327 728426065 679176034.4 657818665.4 918737231.4 444401244.3 581422091.3 706786980.7 707847907.5 658232569.9 753654225.7 1172541455 510919456.2 829173018.4 672332977.9 831703252.2 801028178.3 617602898 579572799.5 667764324.7 673780410.2 623736296.6 790445275.5 646537218.6 905307372.8 690365529.4 647973700.6 762675540.8 510129005.3 796474302.9 810813369.3 605903579.5 581636203.1 772341396.6 753759893.9 684073877.1 813844934.8 760591778 1309600125 744304780.6 480017340.8 697913902.9 699908342.4 880807328.5 912427574.1 799317729.9 812523184.6 845497437.5 736093472.2 750819892.7 781361997.4 648226463.2 895746455.6 711036082.3 671371319 832753156.3 750400607.3 697305497.4 657991963.4 845133007.2 625166175.2 756752438.1 591540669.3 682201000.9 777472116 325029118 571359442.9 568068918 683340498.5 456916467.3 1026825393 599298239.4 751465783.9 495656130.3 544991288.9 519133232.7 622397965.8 511634339.4 120.0655_70.5 C05519;C05519;C05519;C05519;C05519;C05519;C05519;C05519 (-)-erythro-(2R3R)-Dihydroxybutylamide;DBA;L-Threonine;2-Amino-3-hydroxybutyric acid;L-Allothreonine;L-allo-Threonine;D-Allothreonine;D-allo-Threonine;4-Amino-3-hydroxybutanoate;4-Amino-3-hydroxybutanoic acid;gamma-Amino-beta-hydroxybutyric acid;GABOB;D-Threonine;D-2-Amino-3-hydroxybutyric acid;L-Homoserine;2-Amino-4-hydroxybutyric acid;2-Methylserine M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=AYFVYJQAPQTCCC-HRFVKAFMSA-N;InChIKey=AYFVYJQAPQTCCC-HRFVKAFMSA-N;InChIKey=AYFVYJQAPQTCCC-HRFVKAFMSA-N;InChIKey=AYFVYJQAPQTCCC-HRFVKAFMSA-N;InChIKey=AYFVYJQAPQTCCC-HRFVKAFMSA-N;InChIKey=AYFVYJQAPQTCCC-HRFVKAFMSA-N;InChIKey=AYFVYJQAPQTCCC-HRFVKAFMSA-N;InChIKey=AYFVYJQAPQTCCC-HRFVKAFMSA-N 120.0655 70.5 1;1;1;1;1;1;1;1 120.0737_66.5 3982471.9 5519445.7 0 3163408.6 0 4718844.5 0 2012613.7 0 0 2690544.4 1260120.2 771963.8 1845632.7 3966771.4 1903168.3 0 0 3078897.6 4934307.1 1141170 2838699.9 1017810.2 0 3164554.8 2397199.5 526826.1 0 4175528.7 4099439.9 4137316.7 0 2344473.5 0 1601666.3 2214697.1 1824043.8 2421864.1 0 0 424339.1 1327938.5 3712273.3 2567187.3 1916785.7 3046468.8 3993645.6 2485708.8 3587019.5 1914254.4 0 3269263.1 0 0 0 1942970.3 0 2614075.1 0 2329698.7 2331308.2 4798305.2 2863389.7 317567.8 3129108.6 2671626.3 2003514.7 0 3616247.6 1987277 3753308.2 1069348.5 2634009.8 3952772.5 3116952.2 0 1146496.9 3625834.1 2064878.6 5209932.2 2622240.8 2366471.6 0 2502856.2 3329527.8 2402064.3 3520012.5 1109665.6 4227787 0 1945567.1 2344464.2 1556383.1 2643818.5 1851285.9 1650186.2 8410839.4 1278347.7 1511856.8 1999156.4 0 2677133.2 0 8013467.1 0 1546295.6 1972896.9 2371425.1 2032297.6 5041879 0 0 2595761.5 1637531.2 3279316.7 1847532.9 0 5391843.8 1749526 2451336.7 0 2087400.2 1741099.4 3150828.8 2295591.4 3203390.3 1667118.1 2158176.1 1758863.2 2476865.3 1823379.7 1919762.3 2661992.9 1863911.9 923325 2364762 0 0 6818848 1737394.6 2579900.5 2882704 2320986.1 1549827.7 0 3055035.6 0 3298793.3 4565025.4 0 5085447 1445003.7 0 1591298.4 1999363.2 2200480 2237916.5 1898093.7 1832376.8 1399513.5 2009944.1 11385982.6 2303617.3 3952595.9 0 1965830 1784443.1 3083245.6 2872027.6 2965048.2 0 2073593.6 2282446.8 0 1998073.8 0 2370911.5 2464704.5 1493761 2626713.9 4221056.2 3003812 2785073.4 0 3240603 2762507.2 0 1808979.1 2059467.3 2641949.7 2255068.1 2517658.8 2223668.6 2823950.2 2388229.9 2163442.9 2930200.5 2136018.9 3095059.8 0 1526827.9 2436981.8 2700493.9 1783033.4 1273322.7 1966501 2515608.9 6667393.5 2970466.9 8663578.3 1590818.6 2415564.5 2812342.3 2813086.6 3645972.4 3042817.9 3281136.4 2013654.9 2412805.4 1945550.5 2666410.4 5047887.3 2317672.9 0 2272920.5 2067206.5 1932209.3 0 5783878.2 2774887.9 3017908.3 0 1768407.5 2238726.6 0 1307671.1 2872431.2 2093307 1135318.3 4389561.1 1769145 1916997.7 2887936.1 1924210.1 0 0 1457167.5 120.0737_66.5 C07934;C14291 Metaxalone;Carbofuran;22-Dimethyl-23-dihydro-7-benzofuranyl N-methylcarbamate M+H+NH4;M+H+NH4 Multiple InChIKey=IMWZZHHPURKASS-UHFFFAOYSA-N;InChIKey=DUEPRVBVGDRKAG-UHFFFAOYSA-N 120.0737 66.5 4;4 120.0808_46.4 678950668.7 1054855571 879492362 921176730.9 1522138144 1121664946 1061817160 1111821174 1444507666 1030607390 1091443605 994011169.8 1009943484 1219469428 1028449444 924039535.5 1057957939 1804198681 980335607.2 1139906225 1023990819 1264561766 973945427.6 946907032.5 1048445463 943686658 933528243 875174720.8 1302114231 1128348018 1228055672 1149259409 1205997177 814830808 1730735917 1105574488 1068736371 1022498377 1173655624 1199118652 1123800725 1063492714 1158087451 1050440592 967457684.5 1221381553 1065051963 1026028340 879823925.7 868259986.9 1252693069 1282124909 1049568365 1053134089 1033470127 998786681.1 932740271.8 1040584814 1011169086 1245879172 1372050577 1641587020 996270033.2 1047743369 1338667847 1525076444 1165282954 1085781016 1107780923 1450279018 1507840906 1196281370 974596135.1 966091561.9 1023105389 1030418796 1024143492 1191936587 1022662455 1083688597 884786772.6 1015438573 1452738436 802187272.5 1034762669 1193483948 992133381.1 900432330 1350982851 1010995445 1200153524 820170670.6 999502634.3 760732315.8 950875907.8 982708537.3 1224450279 846215335.9 858187777 1284395307 1188064775 945287185.5 915657808.7 1326851187 961735359.8 816683575 1232037083 1003481903 1017115537 1290219707 1353078910 1038212082 1459304523 1152564288 1091254096 928877024.4 1442237653 1145938786 960382235.1 980168007.9 1147286852 1490991902 1101274029 965291313.7 1114197743 1025080569 1297279149 1026669064 878079761.8 1128560058 1045925065 1162778381 1381724035 1220005400 1035522709 986565532.5 1076094458 293242256.3 1018664180 951618878.3 1226172059 1036780326 1215111137 973610052.4 1255345204 1235224440 1243415313 1224170032 1556564976 1203589732 1299848258 496948236.4 1008850356 816910314.4 1128931449 1036409315 980092369.9 1109217851 994953318.2 1126964343 1171184069 1302558651 825777793.4 1202244476 1299857364 1571888473 1049444852 1040719629 1259935919 951965034.8 1064948016 935691684.4 1135650540 1155558849 620932577.6 1157197966 1052402201 1194174995 1084710973 1313148403 1461303263 1131291197 1032268676 1224060933 1335235633 1326120169 1251799123 882165280.8 885739628.3 1188474305 1027362057 1181314452 1179650872 1460176542 1171329643 1049121087 1235809258 748777968.7 1260690259 1270640539 923243607.6 875976284.8 1112948458 1116254662 1123873440 1168666589 1236456146 1417652542 1212436718 1054532922 974279902.4 1030048789 1253338767 1380228875 1493241395 1014789584 1381543316 991868573.4 765030497.3 1195473227 1186319252 1324421467 956552098.9 939833497.5 1112562745 1274926748 1062196527 1347168150 1158873419 1074857536 1049840631 1044174014 797789317.9 1186894614 383771863.3 951005447 1014717294 1188517970 1100997544 1333064881 1259906040 1406314666 1031983901 840430647.2 807954570.7 1185812658 936956968.9 120.0808_46.4 C01407;C09023;C13737;C14217;C14329;C14330;C14703 Benzene;Agroclavine;Dizocilpine;MK801;16-Dimethylnaphthalene;12-Dimethylnaphthalene;26-Dimethylnaphthalene;18-Dimethylnaphthalene M+ACN+H;M+2H;M+H+NH4;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H Multiple InChIKey=UHOVQNZJYSORNB-UHFFFAOYSA-N;NA;NA;NA;NA;InChIKey=YGYNBBAUIYTWBF-UHFFFAOYSA-N;NA 120.0808 46.4 4;4;4;4;4;4;4 120.0904_62.6 18658102.4 19673101.4 20350315.1 18306636.6 16717571.2 20590315 17851795.1 17153020.3 23378738.9 26105457.3 17743927.5 15895765.1 15268003.5 20413059.4 14688378.7 13709605.3 13362621.5 17733168.7 28652060.7 24538489 23736620.4 20598349.2 17229705.2 19811911.8 13764087.3 17207857.1 14043287.5 29842446 21148486.5 20579417.3 15115963.6 18698021.5 23157726.6 23875430.8 28528794.9 19982191.2 23112075.3 14551538.8 21262796 18029675 18610370.5 16815003.1 16025448.3 24939355.1 25467200.5 20705534.4 14624019.4 16095033.9 18496590.2 16884503.7 15685429.7 16615723.9 18390421.5 16479850.6 16809018.9 16641681.1 17874825 18716309.7 18593406.1 20244633.8 21815546.9 24895630.7 18139747.6 17501908.7 21785932.9 25853538.8 17527970.3 19801562.4 19127260.7 19612967.5 23616062.6 18893292.1 31058622.6 24773741.1 17040505.2 18453889.2 16444390.3 35890361 18562706.7 20313307 21761792.4 20141364.4 29446208.5 13388589.3 17892142 18594452.1 16717134.8 18141865.4 22026848.8 14370301.2 20697569.3 19034462.1 18081628.8 23618484.7 14651652.2 17340422.5 16231805 16080114.6 17572384.4 14567802 16159708.6 15470593.4 14673654.2 18196908.5 20725601.7 18410917.2 19402515.8 15091290.1 17977623.4 26935771.4 18985313.2 19160217.8 21996098.3 25289194.4 23765320.2 18652911.6 19548552.9 16410316.3 14608135.2 17961728.1 19573529 19822096.2 16024414 15412496.2 20292071.2 15360121 40432448.5 17446094.9 16960583.8 19817448.8 17393395.1 21894318.2 24129201.1 21611754.8 15067350.7 21598610.6 15259868.2 21107863.3 17748535.9 19584899 19425208.8 20464007.1 19114609.8 22204193.2 22175441.6 23288602.3 21320542.9 21877528.8 19926054.8 16398324.4 22082347.7 8739831.7 15925686.2 18973189.8 27732672.5 15042058.4 17240212.5 19476570.8 19469839.5 17795175 18819753.4 17878822 15107588.2 21553713.2 22049503.2 31996164.8 22025058.1 18410235.2 20531173.2 20583621.3 20817144.4 23523708 19243437.5 17839706.2 10678892.7 20307229.3 19389594 20508012.9 25001993.4 24340997.6 23836489.1 22812802.2 13489585.9 21809343.7 17251139.1 20368392.6 17536363.7 20792727.7 28675266 17126521.7 20391373.2 19681549.2 17474386.5 21525371.3 16072505.5 19150025.5 23037624 15459046.7 16040930.9 14486719.6 13936148.6 16490641.3 21818307.8 15535482 23588474.5 23897706 20650681 27342896.6 21326375.6 16119731 19365911.6 18401320.9 23945552.2 24434679.1 23402651.5 27608419.6 24545288 23938997.1 21980855.2 24066772.2 20110751.5 23230332.1 17886965.4 20634160.7 16930602.9 20147324.2 18984333.5 16522089.7 14604946.6 20061390.4 16803529.5 18833143.7 18340432.9 10406502.8 14040474.2 21761532.6 20873704.7 18233007.4 13434057.1 23379989.6 20997440.4 17444228.9 20010451 18207063.2 13571028.6 12491083.3 18739110.1 120.0904_62.6 C16436 Valine M_[+3] Unique NA 120.0904 62.6 1 120.093_62.6 4538435.5 4003006.7 3632644.3 3630016.6 4127709.9 4045056.9 6089397.2 3806240.8 8652833.9 8654790.5 3927106.7 4578656.4 5875755.1 4355141.3 3703850.3 2562135.6 2934878.2 4611944.1 7521590 5766957.2 7063490.1 4515397.3 4052762.8 5483553.2 2993575.8 6329401.1 6306588.6 8623725.3 5490300.4 2951864.1 5026821.3 2954130.2 6435843.7 9751039.2 7546563.7 5883394 7750626.6 2526556.1 7423920.5 4549656.9 5453137.9 4270976.3 3798232.9 5228446.5 8366238.8 4865399.6 3237635.6 3578831.6 3693874.2 6912603 0 7200469.3 0 3537155.3 6468538.4 4813029.1 7132751.5 4471458.4 7265983.7 6729447.9 6632980.1 8346977.6 4385443.1 5323617.7 4159022.4 5726083.3 3574283.5 6323816 7381566.8 4954850.6 7215338.3 4299591.5 6950810.9 7592960.5 3262684.5 0 5483218.6 10644622.2 5318921.6 4344230 5167570.9 6761801.9 9874909.7 2604815.1 3622496.1 3747238.6 5538097.2 5453806.8 6563615.1 3126427 6779821.9 6484673.8 4136174.2 4462289.9 2396252.5 3738780.9 3289376.3 2840243.3 3101629 3115814.4 9877568.7 3449085.1 5689251.6 3839644.5 7034593.1 4284319.6 4284842 2186619.9 4716185.5 4975059.9 4694469.4 10235801 4694192 6524443.5 5773374 4866047.1 4763188.2 3530815.5 1959249.5 3720961.7 6850882.9 5269399.9 5842378 6059668.5 6639739.9 5487185.2 9552627.1 4330713 3643459.6 4353431.3 3983080 5886610.3 5730942.5 7209809.6 4780750.9 5093520.5 3628552.4 3740304 3228183.4 4491756.6 4628137.9 5241242.3 4637900.5 4105298.9 5709588.2 7789623.8 8722599.5 4544223.1 4353786.9 2821982.4 5589508.9 2323427.2 8114306 7105974.4 7497238.9 3687097.8 3932670.7 5872948.3 4693737.4 4503052.7 5435898.5 3831743.4 4030051.6 6729185.3 6538097 8268103.6 5010192.4 2386039.7 4485195.6 4621458 5364396.3 6263318.3 4678158.3 8461953.5 2809835.4 9937395.7 6401686.8 6901632 8550844.8 4854716 5048506.9 6650223.4 2246029.2 4877864.3 3796128.7 8358213.2 5239877.4 5387309.3 6421533 4276769.9 4392167.1 4709183.2 3760913.1 2903967.7 3150591.3 5811619.9 4609124.1 5316440.5 2857198.4 0 9003711.9 2789132.5 6368510.7 3224836.1 4807795.5 5170227.4 4703356.2 8088030.4 6327472.4 3562061.4 3395531.2 8019906.1 5494558.8 5963578.6 4926590.9 5105834.8 4668222.6 5619299.2 3795847.6 7292242.6 4395638 8825463.8 2898650.3 0 6193629.6 5387616.6 6290520.3 3272842.9 3686112.6 6208604.6 6766147.2 9141150.1 5363735.2 2382401.8 3996184.6 4645794.3 4836850.7 5776919.5 3286363.9 4856092.2 4739569.1 3669717.2 3683132.5 9292976.3 6083156.1 2611942.7 4630739.8 120.093_62.6 - - - - - 120.093 62.6 4 120.1049_46.9 2224706.3 2956021.2 2106566 4780985.1 5709820.1 5391661.6 0 4085418.4 4680418.9 4238785.6 10628503 3608126.6 2803742.9 5240513.7 5558834.4 3644321.2 3552154.6 5826983.4 3330412.8 4892933.5 4082011.5 3137629.2 3281992.2 2338659.2 4864400.2 0 5130261 6155747.9 3736761.8 4344945.5 5943104.1 1951252.1 5128087.9 8459137.4 5902969.8 3048952.8 3019443.9 2087189.6 4865674.2 3697096.2 2835962.9 3886935.7 2844307.8 3053988.7 2285423.2 4225682.9 4471397 2771403.1 1757178.8 0 0 6959446.1 0 3540509.7 5876881.2 2592673.1 6804816.1 5004215.4 0 2932568 6065964.4 7187907.8 2926455.5 3333076.3 4315390.7 11498850.7 4838764.5 0 3995005.5 3731827.7 4027186.3 4757000.1 2599180.9 2500664.3 5172189.8 0 3489714.2 6301163.7 5049671.3 2979871.6 3033042.9 2472379 3412657.1 2231929.2 4550305.4 4570631.8 0 3181529.1 4193739.4 5818033.6 3183762.3 4533257.3 2570034.9 2934553 2643959 4960105.6 3317754.2 3051303.3 2476985.7 5054998.8 6325237.5 4250729.3 2556160.6 4034782.3 4054543.7 2233253.3 5436978.8 4641440.3 3859508.1 6509141.9 4400581.5 3570454 8095599.2 4845757.6 7156588.4 3625566.6 7329952.1 3285135.2 2864847 4327990.4 3447890.2 8496663.4 2830766.4 4342097.8 3016237.4 3763764.8 8080903.4 4196563.2 2423687.9 3800899.3 2779592.7 3870463.8 3755609.1 3050330.8 3687515.8 2284487 9150274.3 0 2694627.1 2419045.3 4192896.3 2855261.1 3438523 3830035.8 3435428.7 4713964.2 3682472.4 5710245.6 4371122.5 0 7093102.3 618237.7 2953606.6 1471330.1 3742371.8 3407172.1 3567442.6 3834621 3266640.2 3793580.5 4365787.9 4392880.9 2536327.2 4266745 4963887 6369759.5 3836716 3175004.5 5270706 3719525.3 3591406.5 3342495.1 3533220.2 6008008.2 1109768.5 4861635.5 3428348.4 4146417.5 2371919.2 4285315.6 6308204.5 3532028.6 4687086.9 5975711.6 4904915.8 4836651.7 4214479.8 2439889.9 2606942.6 4217134.8 2856180.8 5098676.5 3822236.7 6988497.3 3865515.8 3881886.4 4767773.8 4378128 4810236.6 0 0 2951828.4 3543135.7 3121079.1 3538088.1 3617012 4710616.5 8827290.9 4139412.9 3934763.1 2670828.6 3283001.7 4024747.4 4867490.2 5747152.9 3725854.4 5413532.4 3704596.1 2410916.4 4908232.7 4779279.9 4596753.1 6138205.1 8004077.1 3161552.7 6737978.4 2777077.7 3707171.6 4039779 2696216.4 2410784.1 0 1480197.5 3964687 0 2110874 5615103.9 2970027.6 5799925.6 3642106.7 3320893.9 4175338.6 2504484.9 0 0 3228590.6 2211251.2 120.1049_46.9 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+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H Multiple NA;InChIKey=VLIUMVVQGMLOJG-UHFFFAOYNA-N;NA;NA;InChIKey=WJHRAVIQWFQMKF-UHFFFAOYSA-N;InChIKey=RKBAYVATPNYHLW-UHFFFAOYNA-N;NA;NA 120.1049 46.9 4;4;4;4;4;4;4;4 120.1279_19.1 1138271.9 0 0 1878043.6 1584645.5 2641533.5 627983 1327494.3 4947604.6 0 2110480.4 2686942.9 2791408.2 4346144.5 2590768.8 2709710 2951789.1 3498312 1917076.7 3010706 2440400.1 1460167.5 2870282.3 2263776.7 4082285.7 0 2522095.2 1854377.8 3262248.1 0 2124367.1 2648459.1 4770693.7 0 3602701.4 1135280 1830111.4 0 0 2566162.8 1660921.7 510994.6 2249621.7 3079314.9 2588100.4 2608814.4 2728937.7 1808665.5 0 7099844.7 0 0 0 2161710.3 3706462.6 586552.2 3462653.1 1804144.6 0 554223.3 4275759.7 3236587 2666275.6 491491.1 3007106.7 0 3923429 0 3732515.1 1894745.7 4740023.1 3029118.9 616330.1 515858 3761790.4 0 2359514.8 620868.4 2506022.8 702381.8 2717997.4 3924053.8 0 617999.6 3090840.5 3268905.5 0 2710182.2 2379454.1 4031192.2 6342013.5 638939 620903 1759065.9 630003.2 2932008.8 1855805.6 2190680.6 599324.7 4115065.3 0 1753893.5 3396484.9 2574351.5 2462669 1879929.9 3696421.2 1884470.8 3587875.8 3102417.5 610129.6 2668025.7 5524636 4378628 591758 1885905.5 5042625.3 624844.6 1691035.5 3146292.2 4613853.6 2875976.4 2143178.2 2483512.1 0 2518426.3 4125971.5 3383234.8 2427095.6 4864129.1 581976.9 2071319 578953.3 691926.9 637482.8 4019826.8 2993176.6 689947.5 1463235.4 2052888 2031400.2 4166200.3 802033.7 2139571.1 816748.8 5213035.9 804624.5 3987958.4 804517.2 0 965478 3164302.2 3090191.2 633653.5 912799.3 865326.9 1116502.3 1234283.7 1435192.9 1663529.1 1672037 0 763397.2 2296174.2 1183350.3 826506.6 978444.8 0 2121997.5 2594700.3 1770481.7 3276863.4 2113250.3 1448245.6 2606417.2 787931.8 3941974.6 5025013.8 3771849.2 4747785.7 2147213.9 2596577.8 3179819.7 2970987 2535506 2127540.5 2466381.1 5510230.2 3093160.9 4662304.3 1339196.9 836518.3 1357361.7 4322721.1 1591330.6 2005344.7 989379.6 1238394.3 0 1944577.4 1413484.7 6808631.9 3007251 1866832.3 1419791.8 1771224.2 1122319.9 1742172.2 1756671.1 3024667.2 2727334.3 0 2101894.9 3441946.7 2397439.3 1586699.8 0 1303435.7 2239610.2 1603339.7 1945697.3 0 6094238.4 0 2996623.5 1355893.6 3382267.3 1767224.1 3485538.3 2304290.6 1250972.8 0 1408329.9 3264085.9 1974221.7 721011.5 1429505.8 1651469 1278727.1 1716736.7 1777614.1 1316729.6 1734710 1701890.3 0 0 1668436.6 120.1279_19.1 - - - - - 120.1279 19.1 4 120.5235_91.1 0 0 0 0 0 239983.1 0 404264.7 0 252978.8 0 3794532.7 0 429826.2 0 472234.1 2744596.7 541801.2 0 454328 500635.3 0 216404.9 358871.5 639024.4 0 0 0 347804.2 0 0 437701.7 0 191480.1 847772.6 0 656682.1 278838.8 0 315325.3 583668 553045.5 2534451.4 0 0 236621.6 231388.2 241088.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 574451.9 143307.5 0 0 0 0 0 0 0 0 0 0 474355.2 0 0 737327.8 0 0 0 0 0 0 311016.3 0 0 0 0 0 0 0 0 0 0 0 0 0 1774944.5 667754.5 0 0 0 0 0 0 0 0 0 161795 0 0 0 0 0 0 0 0 0 0 0 109537.3 0 0 0 213101.2 0 0 187389.1 0 1529601.3 0 0 0 0 305093 0 497227.7 0 0 0 0 0 0 0 0 0 0 0 0 1051563.5 0 0 0 0 121908.5 540607.7 911077.2 0 0 0 0 0 304642.8 745664.3 0 0 0 0 0 0 0 0 567742.4 0 0 0 0 862208.4 0 554385.5 250863.3 0 464979.9 761477.2 0 1113704.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 612645.8 541599.2 928294.6 820266.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 648970.8 0 295351.6 0 363713.9 0 0 0 0 0 0 120.5235_91.1 - - - - - 120.5235 91.1 4 120.5271_90.9 611004.5 613237 550164.2 423480.3 432323.1 457269.2 470336.2 523016.9 652909.4 842400.3 608027.4 502231.2 1022340 431325.2 581401.3 824704.5 483113.1 492764.1 514091.4 478344.1 456803.4 499067.2 320215.8 701716.9 1483458.3 364576.3 0 402113.5 1207976.1 1774575.5 355202.9 0 700160 1230051.1 803583.7 1183326 700183.9 403718.2 469169.4 852918.9 460748.4 393324.2 421301.5 389629.8 425400 410452.6 1017640.6 1323588.9 401344.8 493249.9 0 0 0 0 0 0 388315 0 507320 1809925.6 0 0 417325 495836.6 774145.5 0 521117 750898.5 1069389.7 1361732.1 0 678274.6 836356.6 871642.2 0 0 0 0 0 0 423987 0 0 292004.3 492594 0 506739.2 501617.4 537903.4 453323.7 806708.4 472738.8 775185.9 330857.1 507512.6 336321.4 604067.2 0 0 0 0 0 0 0 251232.6 454625.3 0 1482348 1423628.2 0 358325.6 828583.7 561342.9 445485.6 467201.8 1147060.9 608648.6 520093.3 583452.2 521407.2 368186.5 619551.9 586121.1 386872.3 541243.9 386471.4 0 1204796.8 576149.8 521944 489465.2 627450.8 549698 429554.4 583662.6 681016 535242.2 101316.7 636398.3 519476.8 538380 1305206.5 604484.6 472293.9 524312 501729.2 0 0 0 0 0 273643.3 873403.2 626386.8 917032 487650.7 542329.4 1149973.5 492193.1 437681.9 1073074.4 654773.2 571686.8 487688.3 0 0 569347.8 548821.2 0 483306.5 701296.4 469854.8 0 0 334388.9 505700.6 619989.4 0 0 425964.5 0 0 692834.1 0 727456.6 0 0 0 0 393722.6 967890.3 799503.1 0 543153.7 417331.9 477990.5 0 0 0 0 0 0 0 601920.1 0 473452 0 0 554332.5 573809.2 0 0 0 0 511120 0 0 0 392393.9 0 465533.1 713705.8 0 0 0 495071.1 0 689221.6 557113.3 581589.9 565512.2 627364.1 618340 422401 2217904 561845.4 0 549409.4 430376.8 568365 925774.3 743904.4 587126.8 555989.2 464216.7 405649.1 625403 120.5271_90.9 - - - - - 120.5271 90.9 4 120.542_261 1333471.1 1165281.1 1089050.8 1022858.6 1451603.8 970760.9 779854.4 1904848.4 1640354.6 1911706.9 1100191.3 1189874.7 1348921.5 1432438.9 678916.1 2166018.8 752624.4 692010.2 1200599.7 1442504.1 1277004.7 1356504.9 2550532.3 697660.9 2102282.8 1202855.8 1037222.2 729433.8 2927837.5 771650.7 826411.7 2757848 1431596.3 1363599.6 2006338 2444380 1364609.3 1369610.5 1483196.8 1072629.9 745803.9 1209902.7 1288993.9 816666.1 986875 1480924.3 1743049.1 826366 1265421.2 2168028.6 858348.5 963280.4 1916038.1 935904.1 2303493.9 1255252.7 610791.6 1610075.5 1813266.6 2005155.3 1576281 1602592.9 546772.2 2012674.3 710954.5 1439443.8 2210379.1 698559.2 1999512.5 1469265.7 1841331.3 2166986.9 1278896.9 1370111.1 1592929.8 1047148.9 2495254.6 1137396.4 1277519.4 499490.3 790145.5 2171052 654422.7 1124639.5 2023243 617952.3 691334.4 975328.6 936942.3 1806955.7 1947403.5 1257594.2 591055 1323138.7 1403425.6 1828513.3 1567077.3 885338.6 648757.6 1018503 580574.1 1340860.2 1870089.5 1740640.8 756318.3 2471995.4 1922506.5 1676142.9 627701.5 2229317.7 1506480 1252507 1186690 2392471.1 1524429.1 523563.3 969888.6 1376051.7 913804.2 757068.8 1287457.8 1572749.8 1484557 682611.2 542292.2 1261044.7 1610965.7 838258.5 2042570.5 1444634.4 1976662.3 2102863 719628.8 839100.8 1479967.8 1162861.4 1821867.9 1221043.1 1323557.2 2020688.7 1115622.1 1300290.9 1333238.5 2636883.9 729023.6 1886824.8 1893502.4 1147637.1 1289549 940034 1821093.7 853453.4 2206916.5 2195355.5 1536651.3 1663913.3 456961.3 689496.7 710115.2 1136103.4 1234787 2173064.6 1220418.5 1770899.3 2234135.3 2536406.8 1885539.6 1448291.2 2264247.6 1536103.7 1572574.4 654709.3 1779909.6 2168529.3 1068125.2 1465508.9 618574.9 834790.7 1288181.7 1605547.4 2348767.6 2113235.7 985656.3 1613852.6 492472.6 1931419.3 1745035.5 955964.4 854720.3 1015957.7 1282044.6 784984.2 624535.1 766954.1 1363523.2 1762339.5 1182414.3 1435897.1 1588648.7 614583.9 1257114.5 1585997 1529871.1 687523.9 1625952.5 1257872.7 1383208.7 923177.4 2094244.8 990650.5 709836.7 754847.9 586114.3 659061.3 1338182.5 2265773.7 523489.7 1090338.8 2829348.7 2294429.2 1443908.1 1656923 1018933.7 2000999.9 1828633.7 1592050.2 1094516.7 1025843 1565854.6 1400104.1 978082.6 991343.1 2259176.8 1996183.5 2058216 723861.8 1996443.6 1231392.2 1893627.3 649661.3 2208899.6 1677105.2 1299429.8 1461401 1373940.4 1232507.4 2119054.6 120.542_261 C06585;C11095 cis-23-Dihydro-23-dihydroxy-4-chlorobiphenyl;Clomazone;FMC57020 M+H+NH4;M+2H Multiple NA;NA 120.542 261 4;4 120.9663_60.4 0 0 608255.8 1161234.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2860145.5 2896187.3 217417.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1962443.8 2537091 0 1094534.9 3198826.6 2294686.8 0 0 0 0 0 0 0 0 1415643.5 0 3580190.9 0 0 0 0 0 0 0 0 0 2487997.5 1086607.5 0 0 0 0 0 375060 0 0 0 3515544.5 2963290.8 0 0 1161873.6 0 0 3104035.1 0 2740707.3 0 969551.7 940132.2 1537011.9 914764.3 1224218 3144360.9 2711978.5 895663.6 0 0 0 441421.1 0 0 0 465313.7 1302903.5 3277338.5 0 0 0 0 745022.2 0 0 0 0 1358510.7 392127.7 0 0 430905.9 0 890653 2382791.4 0 0 0 0 1773780.9 0 0 0 0 0 381350.6 0 450764 0 0 3287791.3 3828607.4 2224222.3 1008028.6 1689187.5 719267.9 990780.5 247825.4 0 0 0 0 571775.2 0 0 0 0 0 0 0 0 0 2030070.9 1431381 2499606.1 1289378.4 2518713.6 2785433.6 1145684.1 0 416076.7 625548.9 0 0 263758.2 0 0 0 0 4182631.4 2436595.4 3245373.8 0 0 0 0 0 0 305638.4 0 3600878.9 2204350.2 2255465.6 1740554.6 1608555.8 1606605.2 0 0 856785.2 0 2685699 1120075.9 0 0 2656057.2 0 606502.1 3541890.8 0 1115017.6 0 5398133 0 2638568.6 0 944562.5 2359101.7 2236866.2 0 0 461334.4 592461.2 413420.6 0 0 921975.5 1367604.7 1530812.9 0 0 0 1025747.4 1251193.3 0 382584.6 0 1793004.1 1126447.9 1943586.8 706143.5 0 120.9663_60.4 - - - - - 120.9663 60.4 4 120.9873_16.6 297498 1709453.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 121789 1371239.3 0 101940.9 0 0 1551566.5 0 0 0 300429.9 316575.5 306210.8 0 342826.2 0 0 0 0 0 0 0 0 0 0 0 301471.9 0 0 0 0 0 0 0 267984.8 0 0 230999.6 0 323246.2 0 0 321017.4 0 397556.5 0 390222.6 318984.4 0 0 292438.1 0 0 0 0 0 0 0 0 0 413555.2 0 0 0 0 0 0 347164.6 0 413274.1 0 0 323640.9 374162.1 0 0 385467.9 389055.8 383804.2 0 0 0 0 0 0 436183.5 0 0 0 0 306348.6 0 0 0 0 0 0 0 355531.8 0 0 397529.9 400550.4 0 560082.5 0 0 0 290289.4 0 0 252081.4 265495.9 300400.9 224449.2 1324909.9 0 286054.5 0 0 255214.7 0 0 0 2612012.8 0 0 272998.8 0 0 0 0 0 0 0 0 0 0 298581.3 0 279599.3 257544.9 0 0 0 284098.2 0 261768.9 0 313744.2 0 0 0 0 120.9873_16.6 C00160 Glycolate;Glycolic acid;Hydroxyacetic acid M+2Na-H Unique InChIKey=AEMRFAOFKBGASW-UHFFFAOYSA-N 120.9873 16.6 4 121.0066_69 1002638.8 0 1645323.6 1729997.5 770275.6 803365.2 1021395.1 789542.2 1326740.2 1228690 919235.8 841199.7 700016.4 815501.1 580839.2 877964.6 762559.5 751502.2 918739.8 1050196.3 1246324.8 965873.2 834785.1 641380.1 1023245.5 840402.5 834698.7 845202 1057211.8 2259931.3 866942.1 730935.2 978632.6 1165657.7 951949.4 1104360 817638.5 1083450.9 1130016.5 867632.5 1217767.7 914140 719619 858701.2 1045361.5 1099753.2 988061.5 901321.1 881540.1 703037.9 746829.1 591182.7 0 532849.5 954414.3 854081.6 963367.2 1080320.8 715664.7 791463.3 836432.4 1077042.3 779400.6 719906.8 938421.8 1090971.7 1242502.5 899867.1 678629.4 1393232.3 1427841.1 1010944.7 899243.9 1126253 574362 1985827 962908.4 824282.3 1123258.6 1171235.6 1354468.3 1140026.8 1400813.5 581014.4 797705 1177242.5 998284 1121349 922134.3 989518.7 1412411.8 1283791.1 1015174.7 1007449.5 724575.7 1328466.8 1007777.3 546486.8 620642.7 754974.6 2203299.8 703859.8 1113780.2 1213310.6 1277233.7 1084357.2 987727.4 1211253.1 1052135.6 1083468.4 1203623.5 813938.9 1167685.7 1080321.2 805201 1306089.6 1090579.2 609919 1100347.8 832877.8 738524.7 740635.8 938698.3 595472.3 993619.6 1103077.9 935196.5 1054228.5 556342.3 1027897.4 928270.8 1076574.4 972328.8 1152126 893031.5 1034099.5 803653 232670.5 870823 912904.8 924122.1 1429965 908764.4 778931.1 1002216.3 1325112.3 918268.3 741315.2 650912.8 730313.4 766373.5 550669.7 678434.5 900687.1 946113.3 851758.7 736758.5 992702.7 889084.2 1306759 1094838.9 1063107.9 649564.9 828041.2 893660.1 1073598 1043302.5 744250.3 849777.6 907006.5 894173.4 1083541.6 929144.7 2334487.8 725584 945455.9 874453.2 1639677 1230638.4 1117657.2 809054.9 941897.8 740688.6 992578.1 855584.7 869289.6 1312717.9 1043677.8 1403385.6 1085010.6 1165184.5 625412.6 800873.7 1013668.5 1174570.1 1105619.1 853161.2 976039.5 875342.9 1266590.8 658607.8 460431.5 959078.7 1051448.7 1203939.5 1082292.1 984518.6 872922 997331.3 824911 1439317.9 1251041 950686.1 921829.7 644214.9 1293984.8 1070413.3 1159093.7 1172373.1 1121504.3 1098292.5 1154191.1 847854.3 1925028.2 494050.7 785676.2 803406.2 697934.3 1464679.8 1298275.3 1101357.2 1223737.3 1207012.4 765941 0 1390455.3 1122953.3 758382.9 1095841.4 853458.9 1126062.6 914014.9 730392.6 574499.1 638334 721661.1 1207821.3 121.0066_69 C03894;C06454;C08390;C08391 Propane-12-diol 1-phosphate;Fosfomycin;Phosphonomycin;(1R2S)-Epoxypropylphosphonate;Propane-1-thiol;Propanethiol;Propyl mercaptan;Propane-2-thiol;Isopropyl mercaptan;2-Propanethiol M+H-2H2O;M+H-H2O;M+2Na-H;M+2Na-H Multiple NA;InChIKey=YMDXZJFXQJVXBF-STHAYSLISA-N;InChIKey=SUVIGLJNEAMWEG-UHFFFAOYSA-N;InChIKey=KJRCEJOSASVSRA-UHFFFAOYSA-N 121.0066 69 4;4;4;4 121.0148_203.2 1167777 0 0 0 750825 0 0 0 0 0 0 0 0 0 521263.4 0 0 0 0 0 0 0 0 0 0 0 0 0 653495.8 0 0 0 0 0 0 0 0 0 0 0 394562 0 0 673080.5 596776.9 470967.2 793533 357914.8 0 0 1063503.8 1128689.3 1062173.8 958824 534251.9 0 421149 545519 728170.5 659223.7 586115.7 602410.2 1055175.7 365328 652458.6 782862.2 671975.3 754711.2 1119610.7 1007871.5 0 0 699978 666710.6 597797.9 753112.9 632566 1092461.1 632070.7 745747.4 690177.7 1357700 1317792.9 431295.3 390335.3 479326.9 352848.9 418456.1 627518.2 360222.8 326759.4 489246.1 0 449074.4 338078.2 543964.4 463159.5 0 0 806221.2 640216.8 0 0 706928 518023.7 526267.3 681069.7 561048.3 380142.6 0 0 381183.9 426618 429212.8 656354 0 0 0 0 0 0 0 0 0 459011.6 462820.5 728588.9 0 0 518361 451321 0 0 0 0 0 0 0 0 783652.7 395356.3 0 0 0 0 0 0 0 1381863.5 0 1451227.6 0 0 267784.6 479122.8 0 0 0 0 0 0 0 378422.7 0 0 0 0 508688.7 0 0 617560.4 0 0 0 0 0 631417.4 0 0 0 843374.9 0 0 796147 0 847213.7 602287.9 0 895486.5 819525.7 0 1026133.2 656078.6 0 0 0 0 0 0 831327.8 0 440317.2 673503.7 0 1384737.7 727354.7 589977.5 423439.3 542574.8 1000707 720953.6 621313.3 611584.6 743534 460475.2 1008297.5 538691.6 541661.2 471842.4 571873.5 891700.7 0 328041 0 935411.1 375466.1 673560.4 577086.3 0 596334.4 0 563932.1 0 0 0 0 0 637175.1 586061.5 350580.4 0 0 488330 0 0 0 261674.4 121.0148_203.2 C01871;C08383 14-Dithiane;Methyl allyl disulfide;Allyl methyl disulfide M+H;M+H Multiple InChIKey=LOZWAPSEEHRYPG-UHFFFAOYSA-N;InChIKey=XNZOTQPMYMCTBZ-UHFFFAOYSA-N 121.0148 203.2 3;3 121.0192_200.1 17031304.9 6473277.6 7986763.2 7874090.1 59907454 42741024.3 58793980.9 34542267.5 56282846.7 51465225.1 3461809 55945597.1 45102159.1 46295243 53143595.4 40171080.8 62487326.8 48386383.4 4895405.7 69286381.5 46193560.5 62207401.2 48606962.4 4247868.8 68889492.4 9596572.6 8714308.7 20392957.3 95239373.4 4396325.2 64884875.3 44178250.9 3284765.2 35132705.7 52764834.4 3923723.8 2858271 54800143.6 39313572.1 42122603.9 36880869.6 49667753 41796619.3 57877056.7 57497980.9 63442030.8 62066855.7 40916999.2 6839373.6 6756062 10478390.3 14280383.8 14411742.5 13604699.3 44363642.6 57034130.1 43458310.2 42971238.2 52113717.2 60058739.4 56902851.6 2175835.7 95892243.5 43606189.7 64409232.8 55016011.2 57080566.7 47276317.1 70486700.1 84010265.9 97301.3 37555673.6 45933381.1 48880625.9 10703154.5 11143044.8 39987002.6 69843227.1 48015252.8 69119694.3 3756182.8 92048956.7 75239411.9 22616217.6 38180166.9 46265939.3 40894176.4 48312254.8 49088043.8 31632776.2 42475137.3 525233.4 32723180.8 34664195.6 19803265.8 40647716.1 29868842.9 4669749.9 4186718.1 6883229.9 9316923 5778903.7 4488836.3 64407067.1 62249620.6 55757803.5 52399271.8 69814791.3 31116683.1 88432694.7 53677330.2 40362186.1 48436996 47598693.9 258717.8 58760532.8 0 0 56177588.4 40717306.1 27730192.9 0 47525528.7 6620935.5 60254307.5 31592507.2 45599292.6 56476010.8 0 62927126 35504624.6 0 62059485.3 25194569.8 30240037.7 0 45571472.2 42359161.7 54190605 43037386.3 48274676.3 51423053.5 54992370.8 50500302.3 46235229.4 31309442.8 21823079.3 23050707.8 35587307.2 9759328.9 13866539.9 4072447 26933717.3 4621994.4 27216181.3 29050080.6 17115089.9 27934871.3 18507132.5 50987519.6 44786455.1 30017988.6 4699895.3 20451247.9 0 59043028.3 33103191.6 39185902.8 4802245 37590938.7 40961239.3 47993567.7 50203201.5 18595129.9 5937992 5191688.4 5501209.9 95472079 51328953.1 73504488.3 5198442.3 49964102 38721746.8 62845627.2 62751614.9 54179518.1 59393526.1 47865802.4 84654024.9 60230059.1 42187303.3 72782204.4 48601311 68302082.5 62741850.4 60257811.1 14477196.1 11363033.5 15959363.6 7489045.1 5855214.7 5637472.6 67155166.7 44065254.9 72175070 63327724.2 65604132.1 42394545 66316724.1 774055.8 52144384.8 48775094.7 52641603.9 74862680.6 65036328.4 85759570 50175104 51935006.6 38961436.7 53386953.9 65457051.8 62547914 7414278.7 7425287.7 52928681.6 42867749.6 334782.3 46290507.2 37595385.6 39322124.3 45008869.2 43351594.3 31256397.9 33054311.4 80782371.3 41943511.2 29333160.5 49213779.6 1132379.4 22031303.5 41621699.6 30338090.8 37313151.9 1992088.6 1814664.4 2745067.2 7154706.4 121.0192_200.1 C00491;C01420;C18745 L-Cystine;L-Dicysteine;L-alpha-Diamino-beta-dithiolactic acid;Cystine;Dicysteine;alpha-Diamino-beta-dithiolactic acid;Methacrifos M+2H;M+2H;M+2H Multiple InChIKey=LEVWYRKDKASIDU-IMJSIDKUSA-N;NA;NA 121.0192 200.1 2;2;2 121.0232_249.8 1574663.7 982923.7 754558.5 1226282.8 1072969.4 973213.1 1259692.4 845238.7 1728838.9 1228689.8 2706932.5 852743.2 1107760.6 831233.9 1024899.1 1219858.9 1343450.2 1334701.3 1359926.8 1238244.6 922930.9 717911.9 1146776.2 646748.7 1470818.3 1065301.8 349218.1 869579.8 1044601.4 922116.2 943408.2 778526.6 572606.6 936030.7 1305138.2 681333 1327123 1127158.1 1103911.8 638424.7 817620.5 905277.3 919882.7 712573.8 521432.3 487309.3 309352.7 581433.2 1159337.7 973897.6 284421.3 0 386429.7 1674361.5 318906 705713.7 1023706.5 975996.3 636846.6 1453384 1279613 639844.7 1873323.4 1848305.3 938002.8 1220809 717505.1 1502818.1 938334.5 337419.7 757199.4 755776.2 1528419.6 764195.2 1611702.2 0 849257 1272753.6 805454.5 1635463.3 1604619.3 1261178.3 873869.2 846156.4 639799.6 589308.8 872654.1 504103.7 762281.8 1040408.4 1062147.3 968332.6 972817 998688.4 896166.8 1049330.9 684910.3 602040.7 437031.6 737016.5 611166.1 1043070.7 627099.1 629630.8 1581289.9 488198 826971.2 650739.7 1253591.7 1410926.8 1230830.9 1109979.4 1116539.4 1043018.9 1164338 600990.1 488011.9 871198.1 853160.7 534320.2 739205.3 803660 2222257.7 747029.5 1127293.5 1187251.6 1680338.5 890764.4 935776.7 1930179.9 941891.9 759547.2 1124684.1 984520.9 700479.1 423209.3 984073.7 939527 1659195.7 479784.1 907223.9 746302.9 1569482.9 534967.4 496608.6 1144174 1204951.1 1099597.4 0 469722.9 1425122.8 776260.1 1585096.4 790338.7 1398841.3 1446091.5 302117.6 707036.8 1028719.4 1210894.5 1281155.7 798527 1264545 886711.1 554841.1 1880459 474651.2 501562.1 810073.2 979293 957178.2 1108125 1381380.7 1153604.2 861735.8 586229.8 1079918.1 1830353.5 982692.6 1716889.4 723494.1 1787399.8 1473594.4 766256.8 891387.9 1072820.5 1019588.6 821221.1 842509.2 985472.1 752279 832342 1156037 1699792.2 380258.7 848540.7 512941.2 780081.7 423468.1 369610.6 1039556.1 117468.1 737627 1443215.7 1330800.5 1296186.9 2142962.3 1541009.6 1013075 1240180.7 630431.7 738580.4 1468040.7 703106.7 1296779.3 1297159 1544688.8 342163.6 1156028 587611.3 496984 1090749.6 282749.8 0 889713.2 1065395.5 1054512.6 1490409.9 1012576.2 1112931.8 1003950.5 1114340.2 1042245.7 805661.4 1407749.9 1053883 571590.9 1017103.7 773509.1 981331.3 1000807.4 918376 1264983.5 1200171.3 1017692 412484 568879.1 121.0232_249.8 C00583;C02457;C02912;C02917;C04327;C13711 Propane-12-diol;12-Propanediol;Propylene glycol;Propane-13-diol;13-Propanediol;Trimethylene glycol;(R)-Propane-12-diol;(R)-12-Propanediol;(R)-Propylene glycol;(S)-Propane-12-diol;(S)-12-Propanediol;(S)-Propylene glycol;4-Methyl-5-(2-phosphooxyethyl)thiazole;4-Methyl-5-(2-phosphonooxyethyl)thiazole;5-(2-Hydroxyethyl)-4-methylthiazole phosphate;Thio-THIP;4567-Tetrahydroisothiazolo54-cpyridin-3-ol M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+H+NH4;M+H-2H2O Multiple InChIKey=DNIAPMSPPWPWGF-UHFFFAOYSA-N;NA;NA;InChIKey=DNIAPMSPPWPWGF-VKHMYHEASA-N;NA;NA 121.0232 249.8 4;4;4;4;4;4 121.0232_90.8 4527236.1 4370852 2819444.9 2301415.6 3873568.7 3136971.5 3271006.4 3330504.4 2914816.7 2587821.5 2840073.4 3964098.5 3952557.7 3795524.8 2839777.9 2462658.5 3646049.1 2531868.6 4241245.5 3776489.7 2579707.4 3140395.2 2921997 3532198.2 2713962 1569383.8 1177582.3 2832906 2664745.2 2326874.6 2232046.6 2455286.9 2115774.8 2928070.2 2078350.5 2193468.1 3568621.9 2433649 2932248 2186693.2 3117919.4 2816369.9 2447640.5 2300569.4 2132523.8 1830221.6 1926032.4 2586398.5 1761874.3 1577856.4 1546997.9 0 1393955.1 1477355.3 1988668.3 2956695.6 2537054.5 2662677.5 2984058.8 3279870.2 2758202.4 2513924.8 2539695.7 2208954.1 2225875.1 2842604.2 4921868.1 2248284.9 3885769.9 2816538.8 2926691.2 3694534.3 3636785.5 3751550.6 1217674.6 0 3048842.8 3242067.8 3356112.7 1870079.8 3253770.9 2410656.4 2953526.9 2377736.3 2839069.9 2675635.2 4286167.4 2432432.1 2274850.8 2475280.6 2801153.6 2777599.5 2901843.9 2161075.8 2373281.1 2894123.7 3427808.6 2401010.3 974736.2 1194798.4 346915.3 1342893 1646187.7 2381739.3 2589808 3131440.3 2695521 2754464.5 1737736.7 2476650.4 2318193.7 2800254.4 3911838.9 2319147 3551457.9 2991504 4203965 3536447.7 3996285.6 3797947 2266737.2 3235549.7 2405349.7 1853696 2714024.5 2531647.6 2642623.1 3657768.6 3341259.7 2522964.7 3306154.1 2490936.3 3206456.6 3299090.6 3621017.5 3223247.3 2883373.2 2889482.5 2936122.5 2430274.2 2958894.8 2804136 3576139.4 2944628.9 2337630 2539443.1 2598667.2 353179.4 0 724502 1362879.5 2315497.8 3079586.5 4453170.4 2311362.9 3988954.2 3410243 2185927.3 3592724.6 2896928.5 3133233.8 3192804 2620785.3 3582935.7 2985050 3556791.6 2496438.5 3438801.3 3279237.8 2717589.6 3188615 3570245.1 3459041.3 1083210.8 2183416.3 3426379 2654197.9 3082577.9 2854508.8 2101605.3 3178167.7 2897110.6 2267309.8 2003816.3 2615502.5 2674053.8 3139060.8 3509122.7 3018462.6 2089314.8 2638874.8 2175127 2791054.7 2169538.4 2416715.4 2200904.6 2376822.7 945841.8 970953.4 2533088.9 1141999 878116.7 2848673.5 2160215.1 2848931.8 3427125.4 1560700.6 2734533.3 1957405.7 2757988.7 3415392.8 3842137.3 2834231.6 3512955.2 2482676.4 2716437.1 2222583.1 3200758 2766134.2 4424920.5 4218367.4 3093526.5 1565397.4 0 1928429.9 2819414.6 1920268.6 2672921.7 3619729.9 2794068 2847590.1 2631590 3037711.3 4133905.6 1698595.8 3093922.4 2183137.8 2558589.7 3654512.2 2528226.7 3545459 2060891.9 2774506.4 2894274.2 1966081.3 2249247.4 3258251.4 121.0232_90.8 C00583;C02457;C02912;C02917;C04327;C13711 Propane-12-diol;12-Propanediol;Propylene glycol;Propane-13-diol;13-Propanediol;Trimethylene glycol;(R)-Propane-12-diol;(R)-12-Propanediol;(R)-Propylene glycol;(S)-Propane-12-diol;(S)-12-Propanediol;(S)-Propylene glycol;4-Methyl-5-(2-phosphooxyethyl)thiazole;4-Methyl-5-(2-phosphonooxyethyl)thiazole;5-(2-Hydroxyethyl)-4-methylthiazole phosphate;Thio-THIP;4567-Tetrahydroisothiazolo54-cpyridin-3-ol M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+H+NH4;M+H-2H2O Multiple InChIKey=DNIAPMSPPWPWGF-UHFFFAOYSA-N;NA;NA;InChIKey=DNIAPMSPPWPWGF-VKHMYHEASA-N;NA;NA 121.0232 90.8 4;4;4;4;4;4 121.0284_150 1280638.9 1582266.3 3241094 4940287.4 2708924.3 1204685.8 755312.5 1536775.5 1786093 2160869.8 1022195.3 1527263.3 1530842.5 956257.3 1516511 1318225.9 1371031.3 1207788.5 795836.3 1021453.3 1005475.4 977575.8 1186365.8 914747.7 1174850.1 4133826.9 4811692.7 2528052 1259864.3 415885.5 1030781.5 967686.2 1462461.9 1252568.2 1390910.8 1501809.5 1150142.4 1454785.3 904559.5 1070919.9 960336.5 1169775.4 1559319.1 1686043.9 1205642.5 1271706.5 1279939.2 1238909 5061811.6 4918528.6 3453604.6 1603163.3 4231416.5 3654052.8 2620356.1 579260 1141575 1169166.3 1249420.3 886295 1526744.9 1655639.8 1210634.2 978038.7 2054909.7 1324365.6 747229.7 1729657 910183.1 1727649.4 1030118.5 691193.3 495452.4 878576.6 3788709.4 5672798.7 2545478.6 1684583.9 716110.1 798291.2 1397621.6 1058035 1221565.6 612063.7 1495295.1 2277880.7 2451832.1 2011990.8 849052.2 1186449.6 824143.8 1262855.9 1596910.7 1023436.3 1273076.6 1800941.5 900182.5 4757983.4 3444883.1 3919412 2295393 4902485.3 4573235.7 2601434.8 2240211.3 1548030.8 602582.1 917913.9 713555.3 784394.5 2976736.9 859934.4 1664246.2 548127.9 1747367.2 196847.3 1062577.7 2026365.3 647590.7 320166.4 2875421 1168990.6 1089147 4326309.7 1114038.1 1484605.1 1626200.3 1338885.5 1703368.1 1393345.2 1664830.9 1464732.5 2078247.7 1293597.1 742333.8 1122619.6 992840.8 1067496.4 590900.8 2605419.3 1674157.2 1489532.8 1725445.7 383318.2 2507378.2 799171.3 3785068.3 4517799.1 2993980.5 2195231.3 2768917.4 7148785.8 1664893.3 834571.5 1082398.2 1510901.7 837537.7 1442488.1 1381768 1346120.6 1085820.1 924671.8 1050965 422908.2 1016496.1 1476387.9 1373791.2 1699916.9 1151534.9 1821726.8 1373055.3 1088679 1376314.3 3478716.2 5514637.4 2010851.6 1821937.3 2162042.6 1439781.5 1389659 1397311.7 653429.4 1155765.5 1476483.8 2161667.5 1279927.6 1218623.6 1008499.2 1944885.9 1556469.8 1042556.8 1273288.2 2235411.6 1199020.5 1052168.6 919561.7 4076409.2 3714167.4 2363620.5 3008262.8 3575054.3 3322060.2 921675.1 2598865 942417.4 770162.6 1578818.6 2441530.1 1149635.8 1980455.7 991737.2 886197.5 1238382.3 1190876.6 626534.7 1231539.2 708407.5 1408396.1 2599859.2 697544.4 206293.3 516776.2 5301491.4 4711205.4 3756698.2 1776630.6 1184249.7 1745206.9 1185445.9 1735547.7 1322957.8 897014 1079925.8 1268382.8 628552.4 585413.2 1523896.9 2225662.1 829776.4 1451768.2 1748558.8 1298282.9 1288414.1 2834174.5 4798514.8 3155088.3 1837951 121.0284_150 C00156;C00587;C00805;C05585;C10832;C16700;C18316;C19348 4-Hydroxybenzoate;Hydroxybenzoic acid;4-Hydroxybenzoic acid;Hydroxybenzenecarboxylic acid;3-Hydroxybenzoate;3-Hydroxybenzoic acid;m-Hydroxybenzoic acid;Salicylate;o-Hydroxybenzoic acid;Salicylic acid;Gentisate aldehyde;25-Dihydroxybenzaldehyde;Sesamol;34-Dihydroxybenzaldehyde;Protocatechualdehyde;2-Hydroxy-5-methylquinone;2-Hydroxy-5-methyl-14-benzoquinone;12-Bis(chloromethoxy)ethane M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+2ACN+2H Multiple InChIKey=FJKROLUGYXJWQN-UHFFFAOYSA-N;InChIKey=IJFXRHURBJZNAO-UHFFFAOYSA-N;InChIKey=YGSDEFSMJLZEOE-UHFFFAOYSA-N;InChIKey=CLFRCXCBWIQVRN-UHFFFAOYSA-N;InChIKey=LUSZGTFNYDARNI-UHFFFAOYSA-N;InChIKey=IBGBGRVKPALMCQ-UHFFFAOYSA-N;NA;NA 121.0284 150 4;4;4;4;4;4;4;4 121.0284_197.8 1366752.3 901964.4 1979186 3266784.6 1976782.9 553296.4 1173134 857262.6 1287869.2 2025263.7 1317328.3 1035690.5 815146.1 1104810.6 675398.9 754047.8 917860 1170319 1158829.9 435858.1 964967.8 517969.8 1258109.7 1224213.1 1021844.9 4767791.2 4069499 2923678.2 1094346.6 1795906.5 1356446 1234749.9 1340937.8 1005185.9 1390501.6 793890.2 318030.1 1209433 1175909.5 718043.8 927179.9 980928.2 1397985.8 879784.1 527670.7 965080.1 802984.6 1027698.3 5864090.1 5000884.9 2530130.7 2896404 4434620.1 3410279.2 2348112 1289436 1232957.3 649626.8 975057.2 1080591 1149726.4 667968.5 666581.9 773614.6 1011593.5 1114240 679733 877441.2 591937.4 997052.2 1011570.3 738880.5 823853.1 787618.6 3648373.2 5939736.5 2385318.7 1511013.7 1471310.9 1235936.8 961120 1040631.8 994405.6 1062539.2 501642.6 1445311 1395324.5 788644.3 780145.5 564934.7 823848.5 943766.7 831685.1 417070.8 1303472.3 952784.5 1262785.8 3354998.6 4375001.1 2333995.8 1462957.1 4859370.5 2380030.9 2001776.4 2339552.3 1038015.4 809008.2 795128.6 1289201.1 830817.6 1347271.7 1443517.6 868025.9 878934.4 332496.3 1376557.5 1114825.4 1165742 1209564.6 879894.3 1618277.5 982598 749798.3 3815612.7 978255.7 1425565.5 1631694 1068516.7 589971.3 1114589.8 1331000.6 947309 1150227.1 1233261.8 1085763.6 978197 719960.9 1155576.2 685877 1389392.3 988192.4 1061526.1 1109437.9 1042933.2 802860.3 928149.3 3580327.5 7145621.3 3330850.9 2385109 2403683.4 6917617.3 2861637.2 1856191.1 936819.9 1223305.7 849435.5 855881.4 978685.1 760881.6 1120243.3 698028.2 1371757.2 1479408.2 692333.6 1136016.4 465637.8 1183134.3 478828.5 1723811.4 1268285.1 1232898.9 1163920.6 3070171 5142175.3 3758699.3 1471219.6 1016157.9 1368193.2 747004.7 1323966 949993.3 895556.3 742140.5 1023382.4 1282958 1046407.9 1357169.2 1070994.6 855580.4 962248.1 1156201 2139124.7 1042110.1 397756 589617.5 2400505.7 3883169.4 2001314.4 2793781.3 4370372.7 4159495.6 2168070.4 1821062.7 806989.3 975656.4 1609933.3 895556.5 946502.3 688145.7 536509.4 1423090.9 1668680.7 395688.4 554940.4 1223173.3 1025193.6 1424975.8 571423.3 960018 1439705.1 1163033.5 4605396.7 4141530.7 2853558.2 1608959.2 600968.1 1450766.6 949769.4 788539.4 1710773.4 748063.1 785785.1 377963.1 1081875.9 403915.4 749265.9 558353.7 472391.2 1291139.3 1176134.7 892343.5 871474.7 2837343 4568557.2 3281967.7 1083062.1 121.0284_197.8 C00156;C00587;C00805;C05585;C10832;C16700;C18316;C19348 4-Hydroxybenzoate;Hydroxybenzoic acid;4-Hydroxybenzoic acid;Hydroxybenzenecarboxylic acid;3-Hydroxybenzoate;3-Hydroxybenzoic acid;m-Hydroxybenzoic acid;Salicylate;o-Hydroxybenzoic acid;Salicylic acid;Gentisate aldehyde;25-Dihydroxybenzaldehyde;Sesamol;34-Dihydroxybenzaldehyde;Protocatechualdehyde;2-Hydroxy-5-methylquinone;2-Hydroxy-5-methyl-14-benzoquinone;12-Bis(chloromethoxy)ethane M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+2ACN+2H Multiple InChIKey=FJKROLUGYXJWQN-UHFFFAOYSA-N;InChIKey=IJFXRHURBJZNAO-UHFFFAOYSA-N;InChIKey=YGSDEFSMJLZEOE-UHFFFAOYSA-N;InChIKey=CLFRCXCBWIQVRN-UHFFFAOYSA-N;InChIKey=LUSZGTFNYDARNI-UHFFFAOYSA-N;InChIKey=IBGBGRVKPALMCQ-UHFFFAOYSA-N;NA;NA 121.0284 197.8 4;4;4;4;4;4;4;4 121.0626_69.7 2742536.3 2720224.3 2228314.1 2159147.2 1369850.4 3066127.2 2190632.5 2392515.4 2093088.9 1894602.8 3004609.6 1488062.3 1264126 1890449.3 2850171.6 1718661.2 1816235.4 1452743.7 2779793.8 2672141.6 2246189.5 2715928.5 2027285.8 1623345.8 2462211 2679417.7 1802465.9 2645914.4 3138269.4 3210923.7 1871582.7 2741720 2106005.4 1564059.7 1861913.7 2076433.5 1881205.7 2000556.9 2691101.7 1070295.7 841479.4 1652982.2 2970577.7 2519014.1 1717584.8 3256750.6 2124875.7 2611948.6 2070303.3 1839776.8 2334968.5 4630821.8 2620797.8 2443383.3 1398029.3 2914447.6 2508672.8 2688223.8 2381985.9 2482233.3 2704057 3762775.9 2534162 1435484 2750108.2 2232119.7 2284074 1896172.6 2571862.6 2176924.8 3153463.9 1809400.4 2459927 3150604.1 2214826.7 2223525.5 1498812.5 2884872 2130511.9 2398933.2 1678993.1 2539847 1987083.3 1798462.6 2109077.4 2213953.6 1978096.1 1529467.8 2255210.7 1481289.2 2261486.6 1532991.9 2186898.3 2644995.1 2009742.7 1901374.7 1788179.5 1955732.2 1831863.5 2237536.1 2620524 2126540.5 1907847 1648621.3 2674415.7 1883505.9 2427955 1857959.7 1905847.3 3575373.2 2028128.1 2184529.8 2489398.5 2237387.8 2849511.5 1651933 1516834.2 1323262.2 1662396.8 2469427.6 1955111.5 2064376.7 2494952.2 2148458.1 1949469.1 1524611.7 2647795.1 2429098 1705688 2870207.8 1847190.7 1646530.1 2568737.3 2394845.4 1614071.3 1612345.8 2079690.7 0 2703462.5 1467168.5 1652597.1 1979385.9 2246821.2 1834601.3 1564263.6 2520247.8 3158191.9 2812590.5 3942525.5 2497383.6 2684684.2 973111.1 1879837.5 1392479.8 1808169.4 1450332.3 2661368.4 1338995.7 1263885.8 1903255.6 2083406.4 1983208.9 1506788.7 2207577.6 2108772.6 1725820.7 2293971.5 2715014.7 3365944.4 3378089.1 2291209.4 2065806.9 1872920.9 2834106.2 1294791.5 1717176.5 2099146.6 2211683.7 1923691.5 2338052.2 3968359.4 1488249.2 2485469.2 2103115.8 2762179.2 2558117.7 1865691.7 1778711.7 2024840.5 2191518.6 1769504.8 2519815.3 1852057.4 3012598.7 1976834.8 2025723.5 2362451.3 2096092.3 2460029.6 2503865.3 1659695.3 1826280.4 2360473.9 2180256.2 2339040.2 2398356.2 2512262.1 4264074.1 2392610.1 1245146.2 2286297.1 2093438.3 2748300.6 2729731.7 2233669.1 2648556.5 2858288.6 2370387.5 2289103.9 2411443.2 1864073.5 2834529.9 2076863.5 2095069.8 2392316.8 2347301 2051418.9 1784225.1 2781873.9 1677390.1 2401742.2 1813332.1 2032554.7 2387535.9 0 1585657.2 1585348.5 2580864.7 1184702.6 3371505 1871239 2504582.1 1302317.3 1551518.2 1479435.3 1856058 1426066.9 121.0626_69.7 C05519 L-Allothreonine;L-allo-Threonine M_[+2] Unique InChIKey=AYFVYJQAPQTCCC-HRFVKAFMSA-N 121.0626 69.7 1 121.0648_19.6 3439489.9 335835.4 244484.4 291959.8 1499453.1 185494.5 1021514.7 268718 679554.3 217758.2 3146296.4 180226.1 229203.8 239867.1 249052.4 214117.3 517569.3 982988.6 280104 302672.5 181565.1 224957.6 211474.3 1039856.4 565557.7 745656.2 161502.8 284211.2 932158.4 3251784.8 165469.8 236453.6 818060.6 240849.3 2526979.6 312456.5 620843.1 198330.2 245995.2 298696.6 249586.2 964223.2 216435 244528.9 248878.7 253671.1 208794.8 192966.3 431269.2 232889 285300 386031.9 357081.3 313148.6 308438 2421573 270448.5 317450.7 219433.6 416837 327171.2 483988.7 97513.4 621993.1 429322.6 233274.1 282835.7 343306.9 423354.8 354452.3 2482593.2 462650.6 222988.5 287235.7 347213.7 320700.5 445695.1 277074.8 347890.4 278655.8 400398.6 824644 267373.6 214067 240287.7 332976.2 192636.1 386342.7 375878.1 226152.6 1727618.8 1826566.7 234276.3 338967.3 325257.6 120142.1 328880.4 388168.5 293539 3801302.5 167972.9 193507.4 217372 3802444.2 854465.4 238933.2 353956.7 336902.9 234653.1 268567.5 222127.1 268928 314854.2 2009193.3 2439844.9 258144.3 1758659.2 358757.6 275331.7 340232.6 70569.8 2476487 292095.7 273375.1 203056.3 1349423.4 241234.2 186101.6 477798.1 205263.6 223727 260805.8 142429.7 260072.7 240435.3 335855.5 174689.7 394199.9 335597 195632.7 301660.1 1430787.7 727743.1 239367.8 199159.2 172816.3 221831.5 304329.5 405290 659514.8 50820.4 197028.4 107516.4 217141 1484629.6 197227.7 1532230.5 270006.6 238551.2 0 87895.2 175194.3 186871 2131798.5 1073719.4 129719.2 101097.1 136778.6 214910.3 72710.3 13941.4 139825.6 67790.2 274943.5 312725.3 601168.5 368338 295951.8 350976.4 270625 2790880.4 1607027.4 20350.1 1589185.9 2331917.4 148557.9 328919.4 248969.9 182787.9 1788873.2 314367.9 1984626 190368 65459.4 43890.9 70630.3 127847 1767310.5 654215 999667.8 231333.5 243576.2 266308.8 865672.7 238192.5 326809.8 249892.3 911833.8 325454.8 321906.1 300864.2 256638.4 158280.1 307263.1 1192718.9 264753.8 354686.5 1017224.7 328027.4 316638.6 344659.3 287308 232345.3 257804.1 1199095.4 342474.3 1087738.1 263391.4 1553240.2 773655 209022.9 542412.9 324291.3 213194.2 501317.4 318715.1 290792.8 2007894.7 297173.5 303447.8 273281.2 243857.5 249179.1 258382.4 229465 915768.2 5274846.2 121.0648_19.6 C00601;C02083;C05627;C06758;C07113;C07209;C07214;C20782 Phenylacetaldehyde;alpha-Tolualdehyde;Styrene oxide;Styrene-78-oxide;4-Hydroxystyrene;4-Vinylphenol;p-Tolualdehyde;p-Methylbenzaldehyde;4-Methylbenzaldehyde;4-Toluylaldehyde;p-Formyltoluene;Acetophenone;1-Phenylethanone;Phenyl methyl ketone;Acetylbenzene;Methyl phenyl ketone;3-Methylbenzaldehyde;m-Tolualdehyde;2-Methylbenzaldehyde;o-Toluic aldehyde;2-Formyltoluene;o-Tolualdehyde;(S)-2-Phenyloxirane;(S)-Styrene oxide M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=DTUQWGWMVIHBKE-UHFFFAOYSA-N;NA;InChIKey=FUGYGGDSWSUORM-UHFFFAOYSA-N;InChIKey=FXLOVSHXALFLKQ-UHFFFAOYSA-N;InChIKey=KWOLFJPFCHCOCG-UHFFFAOYSA-N;InChIKey=OVWYEQOVUDKZNU-UHFFFAOYSA-N;InChIKey=BTFQKIATRPGRBS-UHFFFAOYSA-N;NA 121.0648 19.6 3;3;3;3;3;3;3;3 121.0689_69.7 38629188.5 39758589 30298476.4 29629858.1 19026183.6 40953706.9 30044386.5 32364736.6 28292760.7 26599610.4 37817516.2 21328515.6 17430905.6 26869067.2 38412439.4 22303614.8 24665539.6 21402450.8 34910709 36348484.1 30997965 34634539.4 28499640 23196888.3 31829383.8 30338414 28086622 34039805.5 41720061.4 42447306.6 27074107 36111375.8 29174548.1 22093241.2 28693660.2 28574804.7 25230327 27318303 34446659.5 17610798.7 13509457.9 22362481.6 39018586.7 32320465 24282041.7 43616402.7 29911934.2 36107029.3 27330488.8 25840196.9 35136280.6 42076832.3 35417246.9 34794768.4 18564824.4 28708332.3 34728301.3 37309929.7 32246137.6 34907282.7 38554824.5 51444143.6 34791235.7 18509440.7 38972702.6 34349785.8 31261319.6 26625298.6 37365117.2 30311045.2 41881032.9 25004967.1 35426233.8 43222930.4 32093103.8 30520032.7 19749284.3 40602800.7 28556248.2 34902711.7 23307613.1 36355565.6 31078646 22766159 28805622.1 28402742.3 27324258.7 21176368.4 31682305.9 19815296.3 31392548.4 19611389.8 30715992.3 35896144 26503153.5 25372722 23353616.5 25733773.4 24228610.3 31519656 35493758.9 28003309.6 26627043.2 23541624.1 35392387.8 27928939.1 33513909.7 25582372.5 25111421.5 46565382.5 29743143.6 29534792.1 33187964.8 30023145.2 36193368.6 24725162.1 21453471.5 21456509.9 23302527.4 32151718.5 25882706 30366514.3 31903867.3 28411865.4 27204819.4 21704318.9 42823729 31819499.7 25351327.4 35354990 24392457 24858358.3 34174249.3 30966196.1 23758824 23960083.7 28648495.2 23632280.7 35338177.6 22094463.8 22326702.9 26034320 29073055.1 25514594.1 23099679.5 33719147.1 43126016.3 42666064.6 53698636.9 34868480.6 38438716.5 14531648.4 24380960.8 20049083.1 27800906.9 19839760.1 35051021 20024657.8 18818153.7 26265360.2 28347034.6 27441590.8 21720399.3 28468505.9 27526187.6 25980378.2 31697028 36873948.5 44092540.5 43634645.5 30442654.2 28092094.4 27164268.9 39171315.2 18985424.7 24881144.2 29029098.4 31072629.8 27060219.4 33140099.7 50126952.8 21752940.7 34171703.8 28364999.6 34662984.3 35109401.5 25901649.3 23985942.9 27074078.8 28043821.9 25811777.4 32881240 26239975.6 38187777.1 28484241.8 28055245.2 33174245.9 20801390.2 34921469.4 37246016 25622394.8 23846151 32256550.3 31613196.9 30507722.8 34667913.5 33312902.5 56702165.6 33145240.1 19592660.6 28735881.8 28623350.7 36807215.8 37539555.3 32618167.7 34699048.4 37298500.8 32861421.1 31050799.6 32065135.1 25612470.5 36189229 30041998.6 28788184.1 33969353 31674229.3 29399675.4 25982267.3 35925882 24344869.9 32785953.9 24178527.9 27840776.3 32505507.6 25427830.4 23613360.3 23006057.8 26891480.2 16576952.3 44386864.7 25583179.4 31707015.5 19651153.9 22337488.3 21112513.1 27239865.4 20827950.5 121.0689_69.7 C00884;C01262;C04138;C19563;C19566;C19602 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;4-(Hydroxymethyl)nitrosoamino-1-(3-pyridinyl)-1-butanone;4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone;4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone;4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanone;NNK-N-oxide M+2H;M+2H;M+2H;M+H+NH4;M+H+NH4;M+H+NH4 Multiple InChIKey=CCLQKVKJOGVQLU-QMMMGPOBSA-N;InChIKey=MYYIAHXIVFADCU-QMMMGPOBSA-N;NA;NA;NA;NA 121.0689 69.7 4;4;4;4;4;4 121.072_42.9 227951836.2 161339038.1 123013319.4 114602865.9 208764878.9 240589834.1 183272764 227740703 287794139.3 220764379.3 245469995.2 157421832.5 168700990.9 355788219.2 178929237.3 82791817.5 184157006.8 242189108.4 254239611.2 189708847.4 276728147 268744595.1 157112642.5 209575187.4 280222586.8 121375417.3 123545708.5 261025369.6 277687012.7 286773263.9 206744330.2 266970363.9 203396208.8 251565061.2 508887059.8 169573642.8 216994328.7 264635593.9 238575188.6 197832610.2 212461822.7 188800970.5 193944815.9 179335263.6 214345309 248594115.7 86560848.1 198829141.3 107005924.3 106047344.8 135599734.1 205992830.1 155990706.9 174324182.3 305175229.5 221321293.3 246550230.3 276779154.1 204794260.3 255849034.8 297644457.1 404522330.8 221277784.6 319718907.3 277500260.4 247067091.2 306779746.9 188453688.3 203872172.7 196016916.3 394660126.1 224070863.1 221892248.1 62743405.4 147716556.3 153993841.9 196707283 243705328.1 111754633.5 208404257.9 124824025 205907797.6 248016391.8 161292641.1 173342748.1 243043921.3 157643263.1 179149236.7 230109366.7 148044303.2 255342663.3 120308024.4 225665762.9 58380058.6 173375463.2 103866646.4 184884573.5 125307561.8 124229406.1 158467997.5 187932119.8 119886196.7 124216416.8 220892843.3 295653358.8 283539749.9 326584945.4 260041158.6 84473598.5 325423584.9 225953005.4 191712026.6 222852666.9 199292524.3 221278764.9 153996714.8 231353090.1 176481823.1 294359004.3 175205591.9 146906434.3 225381710.1 164988048.6 107638527.4 236516191.7 135225201.2 270538256.1 164832393 153205578.3 257953958.7 270207711.1 201120538.7 319679214.2 219613424.9 260777434.7 234771266.9 264297773.8 0 173980862.3 74515027.2 233409561.5 159882780.8 141750247.2 214659657.8 266838821.1 177683358.2 173675752.8 185410442.8 206523200.2 173863101.1 169458335.6 94766811.4 217859033.9 245310505.9 226479044.4 259501470.5 123122115.4 152758987.5 141991651.1 204076012.9 335399521.2 187227881.9 177236250.9 241743663.6 364396379.6 515225375.9 227098366.3 190819014.8 229505486.4 122584735.1 218605023.3 205563861.1 359476248.5 158863172.4 112434805.5 150177729.2 174941329.6 196184004.6 246836804.2 238047840.2 217550060.6 355293230 186308687 163222041.2 184420865.5 204034742.6 270161479.5 169585797.6 244572158.3 267588674.1 187294862.3 183167197.4 220685520.5 187830567.2 246603013.7 228587981.8 184857610.7 125065201 155572490.8 175228533.2 126046674.5 124225504 172093539.4 214028159.8 289289796.7 202778955.7 254466446.5 287177921.5 308959993.7 157186593.7 179061423.8 188302331.8 398299463.7 160859315 302604052.8 160035784.7 281524713.6 277407180.1 176570415.4 279579694.5 119907074.4 237602393.4 124562960.5 123926867.2 158621099.4 330336174.7 207478574.5 307284444 182482585.3 196961080.8 265470077.7 194043454 158646371.9 188187603.4 211918787.9 144478454.7 314132028.8 321456219.7 164050811.3 279932700.8 269007629.3 181993664.9 103432180.3 109429420.6 109284827.3 136768757.8 159726486.5 121.072_42.9 C00086;C06555;C14595;C19568;C20306 Urea;Carbamide;Biuret;Methylnitrosourea;N-Methyl-N-nitrosourea;NMH;N-Nitrosomethanamine;Methyldiazohydroxide 2M+H;M+NH4;M+NH4;2M+H;2M+H Multiple InChIKey=XSQUKJJJFZCRTK-UHFFFAOYSA-N;NA;NA;NA;NA 121.072 42.9 4;4;4;4;4 121.0778_46.8 1852461 2327164.8 2134831.8 2072390.9 3476238.2 2747793 2545483.8 3007711.3 3425158.5 2611763 2307357.2 2625517 2649071.1 2965130.6 2331571.2 2105561.3 2411566.5 4574684 3167945.4 2893881.1 2091905.7 3518026.6 2335565.3 2432637 2551988.8 2472876.6 2201057 2540054.2 2605636.3 2983312.8 3126271.5 2679762.1 2965918.7 2233139.9 4185382.6 2543240.6 2756994.4 2544095.4 3086497.4 2806902 2548172.2 2613743.2 2911929.7 2518789.3 2360580.2 2952313.3 2452868.7 2498304.1 2020980.8 1963272.2 2767075 3153257.9 2463805.6 2442621.2 2141604.9 2444179.5 2024093.6 2493575.3 2365143.3 3185676.6 3537556.4 3416560.5 2476757.1 2537698.6 3261207.8 3975991.5 2705066.8 2466863.2 2851075.1 3268591 4056541.6 2879097.3 2322351.1 2501420 2233231.1 2722621.5 2754194.5 2660217.4 2545391.5 2870526.1 2218504.3 2769740.2 3515692.4 2122682.4 2354569 2993025 2204392.1 2138112.1 3272040.9 2285388.3 3053628 1887472.3 2070205.5 1898081.7 2461357.7 2932679.1 3242280.9 2090259.5 2105998.6 3039719.9 2997163 2138033.9 2127254.2 3678516 2111395.4 1775129.6 2824128.2 2183834.7 2389632.4 3090988.2 2962798.7 2783903.6 3551783.4 2649946.7 2522509.8 2100982.5 3651296 2740298.8 2274714.8 2390442.9 2939698.9 3527694 2321546.8 2318000 2932498.8 2391865.8 4279122.4 2486440.9 1917805.2 3021855.7 2434333.2 3372346.1 2849322.6 2930931.6 2459532 2321994 2338620.6 0 2352568.4 2470024.8 2864747.3 2563883.3 2958908 2345449.4 3125529.6 2982768.1 3297533.5 3105217 3598362.7 2533426.1 3256431.8 1250385.3 3025126.7 2136066.3 2661763 2576612.7 2071802.6 2823951.6 2221113.4 2323093.5 2704934.2 3505049.3 2177111.2 2907961.8 3192968.5 3924500.5 2564552.3 2486647.9 3194416.6 2636323.1 2643091.9 2175628.4 2880556.1 2916263.6 1392239.6 2427899 2524398.7 2601965.7 2573456.3 2803135.7 3682187.4 2547634.3 2482092 3027495.8 3197265 2983470 3533888.6 2110941.1 2197007.7 2996888.6 2457306.2 2604440 2893906.6 3326124.7 3009270.6 2489251 2859160.3 2964156.9 3596200.7 3233897.4 2203134.9 2101315.4 2607230.5 2449394.9 2176106.2 2581852.9 2699045.7 3538782.1 3011659 2430479.7 2454316.3 2642065.4 2833048.2 3053147.1 3458785.2 2571883.2 3318693.3 2263245.5 1850006.3 2764418.5 2878411.7 3486077 2310221.8 2301176.4 2855101.7 3768229.4 2093986.1 3338210 3354669.2 2392227.8 2601567.2 2546810.3 1821044.5 3246812.3 0 2181554.9 2687137.6 2692690.7 2916119.6 3000249.5 3020715.9 3826918.2 2514239 1983281.4 1886924.2 2824642.8 1903288.7 121.0778_46.8 C11716 Mirasan M+2H Unique NA 121.0778 46.8 4 121.0841_46.3 57048117.6 88365253.9 75836364.3 78354184.2 129670235.4 94101086.9 88694947.5 94037964.4 121355076.1 86764554.8 92487255.5 82954740.8 83438016.5 102985933.8 85547571 77480958.1 88939362.7 151870177.7 81403601.5 96093845.8 84062882.3 104477876.3 81768639.1 79344481.4 88312917.8 80553149.3 77283275.4 72757067.9 110507412 94844146.5 104813410.3 97296972.4 102024284 68831111.5 144650039.2 95174657.9 90619232.9 85874148.7 98213655.7 100204457.5 95815736.7 88999992.5 97260457.1 87472286.5 80507063.2 102699246.3 90117561.3 85006461.8 74037271.9 71122073.4 105467070.6 106251352.7 89779907.1 87346860.7 86242700.7 84527688.8 78237892.9 88187542.7 83542881.9 104606177.6 116434129.2 138812309.7 84237005.6 88325375.3 114791858.6 128642930.4 100555174 91151125.2 92339327.2 121634713.4 125825525 100621889.8 80469487.8 81206539.7 86278558.3 86272547.4 86591228.3 100376957.7 86366368.9 90398926.8 74891343 86024034 121687481.9 67395349.4 86472921.7 100798012.7 82959081.4 75278167.1 113560239.3 84424114.4 102321320.8 68834834.9 84551941.7 63485313.7 77750624.6 83045970 103343833.9 71260940.8 71551934.8 106996505.7 100921242.6 78881670.7 77048910.5 112537691.8 79361283 68175667.4 101039172.6 82934654.7 84029547.9 107680235.1 115149861.8 86326620.8 123576087.5 97163938.6 92163040.2 78624842.6 124916174.7 95346845.1 79642698.2 81757384.5 95842283.1 126412300.1 93239073.8 81079251.2 92759987.9 84526571.7 109458818 86292765.2 73314017.1 94666431.1 87386485.1 97007663.9 115610708 102068005.1 87414466.9 82307623.8 90476478.8 28637165.5 86179974.1 79474923 104024693.8 88140157.7 102107359.9 80508517.6 105709590.4 104281065.5 105595948.7 103459085.2 132183242.4 100520967.3 109459644.8 41438769.2 83786099.9 67960259.3 95401586.8 87999748.2 81478853.3 96516230.7 83888185 94594979.1 98118259.7 108728958.1 68370908.5 102522522.1 110070729.1 132520792.5 87708944.1 86414097.2 105051349.7 79353721.2 91505577.9 80172276.8 95008990.2 98040632 52819608.7 96710121.4 88607561.6 100453213.9 88598266.9 111693430.4 123550557 93818521.2 87047058.3 103389316.8 114258135.7 111303601.9 107007724.1 73607882.1 74245859.8 100003675.3 84972296.4 99790105.3 99016313 120682623.6 96775500.9 88085069.6 102965864.3 62672624.7 106672380.2 105126622.3 76898428.6 73685479.6 94282765.6 94308849 95177732.1 96354343.1 104276587.6 118845354.2 102853826.6 89019102.5 82628593.8 87698364.9 106713496.4 117090763.2 125295244.3 83763988.5 116598968.9 83374270.3 63265601.5 101694062.9 100876151.7 111904176.5 82121004.5 78912599.9 93799773.5 106606720.8 90445356.6 111662439.2 98183059.9 89964400.7 87674327.7 87890751.8 67083950.1 98323301.2 30602787.2 80440307.4 84080313 99763935.2 93072862.4 111428196 107303010.4 118418176.6 87023247.3 70551003.8 68130058 99416211.2 77800280.8 121.0841_46.3 C08445 Dehydrofalcarinone M+2H Unique InChIKey=UQEBOJRXTNLPKZ-ZHACJKMWSA-N 121.0841 46.3 4 121.1012_25.4 2572637.6 5264142.6 16420680.5 2084627 3954728.6 4711376.9 3789341 4322718.9 4654427.3 5973730.1 8397807.7 4024769 2938215.6 3619814.3 3306092 3775096.9 3397977.7 5066388.5 7360650.5 4080457.4 5260528.5 4148432.3 3823946.6 4979516.6 4782438.8 2260941.9 3268549.8 5110124.2 3937986.1 9079570.3 4133081 4285857 7619203.7 4741293.5 3816919.7 5486076.2 5745809.2 3808819.3 4008455.1 4926855.1 4447892.7 4905289 4802019.5 4227893.5 5602908.8 4618377.4 4414412.6 3797655.2 2162372.4 3130019 4643390.7 5294476 441499.8 2831451.4 5538462.6 5340519.4 3942201.1 4648077.7 4953965.3 4782902.6 5659197.9 6927395.7 3330486.1 3660558.1 4086821.8 6917686.3 4824590.4 3169497.5 7602326.3 6215076.3 6895814.6 4604028.3 3856015.5 4504074.3 281219.3 893804.2 3432769.7 3791991.7 5405206.8 5358299.5 6351437.8 4447880.9 4171327.8 3354026.6 4783099 4450302.2 6028785.6 2898624.9 6517032.7 6081497.3 4243830.8 8383345.8 3221247.5 3734740.9 4074694.5 5091116.3 6686048 863963 0 7530800.7 4917165.4 6420815.7 1439618.7 3433294.9 6023443.1 4276273.3 4274154.2 3238247.2 7031999.2 5190167.9 3294992.5 5921257.1 5341915.8 4337553.6 9054777.1 2454653.5 7988286.2 7746336.2 4106611.8 5237340.7 2605879.8 10072866.8 3909364.1 658395.5 5585821.2 5835142 2401625.9 4185145.1 5694155.4 3408235 2789942.7 7330349.5 6304887.9 7006688.6 3185677.7 4937357.5 3688541.2 416760.6 6053087.9 5906227.7 3733495.2 4343177.9 3034816.9 3036170.7 5206422.1 5804384.6 2865143.4 30934.3 6368996.9 6344909.5 3060190.7 366842.4 5546010.9 3891838.2 2814569.9 2946977.4 4878343.7 5012843.2 3461875.2 4713749 3705101.8 3177286.4 5223138.9 5919493.5 10533373.6 4904362.1 5053787.7 4180863.8 10153932.1 5004921.6 3666586.9 2779316.1 3857664.8 3599419.4 915097.8 7022598.6 8270839.7 3094803.8 5721205.1 3725140.2 9881638.8 3020203.9 4217950.6 4326010.2 5016939.6 4925148.2 4491345.4 4828116.5 3905073.5 4522647.5 3635627.2 4135744.4 5493706.6 4379959.8 6928348.6 2839379.8 2192666.9 1274468 6656807 5713558.5 700969.7 456138.7 4087143.3 7788483.8 4372783.1 3888637.2 7319242.2 4300522.6 3582551.5 6536959.4 5128426.9 5243642 6588685.1 4194034.4 4852231.9 3581558.9 6411345.2 4135877.2 4248009.6 5377675 6006119.1 5166962.1 113435.1 1109278.4 8328208.9 4301060.5 8316869 4873084.4 3998416.9 5535700.5 5448129.8 8191649.2 4164482.8 3864455.1 2764622.2 4508597.6 3819000.3 5333444.5 7984958.2 4374857.4 2992034.8 5002290.1 3506634.1 478714.5 543364 6372751 3719881.2 121.1012_25.4 C14396;C14508;C14518;C14522;C14533;C14572 Cumene;Isopropylbenzene;Mesitylene;135-Trimethylbenzene;123-Trimethylbenzene;Hemimellitene;3-Ethyltoluene;1-Methyl-3-ethylbenzene;124-Trimethylbenzene;Pseudocumene;2-Ethyltoluene;o-Methylethylbenzene;1-Ethyl-2-methylbenzene M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=RWGFKTVRMDUZSP-UHFFFAOYSA-N;InChIKey=AUHZEENZYGFFBQ-UHFFFAOYSA-N;InChIKey=FYGHSUNMUKGBRK-UHFFFAOYSA-N;InChIKey=ZLCSFXXPPANWQY-UHFFFAOYSA-N;InChIKey=GWHJZXXIDMPWGX-UHFFFAOYSA-N;InChIKey=HYFLWBNQFMXCPA-UHFFFAOYSA-N 121.1012 25.4 3;3;3;3;3;3 121.2379_41.6 319715.9 0 6341406.3 8275504.9 1301388.4 652223.2 2074997.7 935755.1 440622.9 731179.9 1130956 2924070.4 403515.4 1380240.1 386677.6 388076.4 1889759.7 3704734.6 2544436.9 2227485.2 1731444.1 3925056.9 2494474.3 330975.9 838530.6 0 0 6375338.1 6699968.6 1160222 359686.8 449039.5 741700.9 2337680 6299234.8 1148747.9 3836799.9 618807.3 533433.2 1153054.2 640515.8 1178473.7 319316.1 1166161.7 656626.3 711095.9 1720124.3 1822209.9 11168453.7 10304434.4 0 0 0 2824173.8 2913491.5 280328.3 746989.8 965701.2 36291.9 5214853.7 637931 371178.7 959457.5 3360065.2 2201919.2 7920297.5 3423389.3 1660490.3 117141.1 1514605.9 1308486.6 7599706.7 2906417.9 1726228.4 7633017.3 1442923.9 4483376.2 951296.8 451064.8 529507.1 7058733.4 814629.7 0 821149.8 57623.9 2463711.4 393705.2 1081314 3203827 444152.7 755047.9 1164507.4 395090.4 339333.9 587437.5 411374 538747.8 11660286.6 0 0 0 0 4690113.8 814124.3 835916.2 1076095.7 423032.5 738880.9 5717971 10947636.3 1106797.6 1166238.2 863206.1 573936.6 1243657 4079845.5 1420817.4 1591026.7 879464.4 984148.4 876927.4 1455178.4 910544.8 368021.7 1608863.8 341231.1 0 1049779.1 4840545.6 3082409.8 834651.5 1475425.3 1166305.3 2840216.7 806096.2 1706510.6 8674230.3 1773647.6 1725321.8 1435667.9 1206963.7 5014722 3349782.6 1155153.7 731621.8 513523.2 0 0 601162.9 5457494.1 0 7863185.6 1137970.9 1144750.3 0 1109278.2 2597035.1 985325.2 937836.6 901421.4 941872.4 1115023.2 1422813.9 3892063.3 1089075.4 0 1056979.6 835217.8 0 822153.9 1020728.4 4748790.1 1504194.8 0 15721269.9 1235243.4 856270.2 1095250.1 3860894.2 1084773.7 2451360.1 1030080.5 926350.4 1608142.7 1053165.9 1119347.8 1485475.5 1520113.5 834299.5 940807.8 1288561.5 846052 4778140.5 695673.2 1181262.9 2523088.1 0 0 0 0 358752.2 5488097.1 741587.9 382656.4 866345.6 898348 656111.1 4732896.8 4553315.3 643672.8 1589824.6 537703.2 758417.8 801201.5 710807.6 382103.5 770142.7 2687048.9 1108679.5 1313375.9 11398516.5 2210147 0 6780411.6 469621.8 1117738.6 1160080.6 687564 264974.7 4280071.2 2019293.3 1009161.7 3249050.4 1989611.9 0 930344.6 746417.3 845358 954730.4 3091653.8 1611356.1 947781.1 4663837.3 0 11703341.1 0 840058.4 121.2379_41.6 - - - - - 121.2379 41.6 4 121.5209_198.4 35783956.2 23708629.4 27848232.5 28432955.9 95814316 37201380.7 46756242.1 35980051.6 40555861.2 43681746 18964907.4 39130268.3 60538677.7 43795268.3 41554025.5 38270300.2 49150007.7 44581160 19092682 51935299 46554390.1 49055600.4 47718386 22579543.6 61775966.2 26573229.2 26410337.5 35090414 68013779.6 21357364.5 49146453.7 47286679.4 15943378.7 35268210.6 45430393.3 18140313.6 16901515.8 45865095.5 33882507.1 46092593.2 48456448.5 34911034.4 38655596.7 84203571.1 85306805.3 77989304.4 100311854.7 75498114 22738386.3 22198080.3 64991739.1 66915976 62438017.4 59420454.9 53665091.5 48521719.3 47034556.7 46044781.6 58356266.1 50199669.9 58209092.9 17509228.3 74348221.9 53004114.1 67911892.1 60043666.7 54350009.2 50569751.6 77633392.6 78159920.4 10362428.2 39361949.9 46989684.4 61306447.4 46562077.4 46246893.4 53621431.4 77810924.3 47853840.8 65684583.3 22889439.4 102689707.3 92602647.6 29956054.2 42870415.2 47738872.3 40917884.6 45477793.3 40792542.5 26796615.4 38900750.3 7213050.1 33375814.1 39073567.7 28151702.9 36630790.9 32211157.4 17206068.9 15330396.3 32458778.8 43013626.3 25765940.1 23840354.1 31081395.4 53129205.9 43290129.2 58400714.8 51211205.7 40594345.2 72167722.9 59925113.3 57385866.9 50390485.8 62798727.9 25528704.3 52242928.7 17830358.3 15458052.6 39315931.6 39753730.1 31341612.3 17866555.9 36202388.1 30495046.2 48338708.8 33187452.1 52693297.2 47703432.1 15986792.4 52789373.9 33254082.6 15634769.4 55047598.8 37457310.9 36962553.4 6127003.8 35638715.8 94092506.9 39050597.8 61453651.3 47582779.5 37403712.7 52258806.6 42251685.9 46618871 30781188.3 61576270.7 58029164.6 122419170.4 44291305.2 53085709.2 9060528.2 24965349.2 9897065.7 35831845.9 17307797.8 26003239.6 35719841.1 29681811.2 63812556.6 38530078.3 47605418 15121361.7 25736706.3 9173424.6 60953600.8 36945501.1 46029294.8 11884198.7 49700122 48216652.6 50433744.7 41160920.5 58941884.4 14446543.7 21208764.9 22152919.9 74673832.7 49646567.8 81430292.6 22147506.5 53633208.6 30597188.3 75066651.2 61777408.4 59325964.2 58497210.8 51978642.4 88618054.6 57520682 51442072.4 75920080.1 59630032.9 59726760.6 40607210.6 51700194.2 39808003.3 22085796.7 53104473.1 39371329.8 27810154.1 26028356.2 80936251.7 34353592.9 67632884.3 70751603.6 62015213 61333330.5 63436904.4 14776554.7 57964402 52370076.2 57282512.9 77743312.9 79251278.4 84879174 60847684.1 55914188.2 33737254.6 53634263 70945473.6 60584262.2 33331999.1 32546329.8 58720424.1 56787595.6 12142779 53860513.1 42283448.3 42506601.8 47088732.9 42277348.2 25488122.5 35621626 55112951.6 41159123.5 34723908.9 52335822.8 11881041 33135345.1 42024031 25696120.6 36726252 10413636.6 10487466.4 18853976.8 13475822.9 121.5209_198.4 - - - - - 121.5209 198.4 4 121.9579_110.2 0 0 0 0 0 0 115947.1 267790.3 131710.5 139894.9 129581.5 212222.1 231035.6 1014076.7 281664 226775.2 285192.1 278209.8 268190.5 316618.3 304700.9 414558.5 292703.9 391735.3 340883.1 0 0 0 113519.7 106729.7 128878.7 148088.7 223359.7 216009.7 212548.1 374645.1 648715.2 289035 326913.7 274970.7 240612 339684.1 241305.3 211111.7 232637.9 459728.5 309974.1 301776.9 0 0 0 0 0 0 0 0 80789.9 0 77797.2 77029.7 263923.6 97398.7 76388.6 0 99739.3 188641.7 511731.4 569686.1 90755.1 232041.6 251771.5 285213.7 283744.4 322028 0 0 0 0 328635.2 75753 276982.3 116031.6 191769.1 0 97372.4 256988.8 247615.3 479384.6 257489.5 363135.3 304871.3 619418.9 288764.1 361839.2 525273.1 357710.8 450263 0 0 0 0 0 0 178287.6 207835.8 0 565980.8 762978.7 49047.7 328642.8 104841.6 392376.6 215595.3 224514.2 681207.3 254621.2 352346.1 171634.7 216831.4 251595.8 230001.8 285885.9 272938 0 0 244008.2 243342.8 188473.2 253634.1 238629.8 251031.6 291080.1 308642.2 273590.9 378182.6 370469.5 290239.6 899355.5 287877.3 318201.6 282090.3 326698.2 293959.9 390559.2 322739.7 363125 0 0 0 0 0 0 0 0 84726.5 102306.9 130966.2 194570.5 204533.6 363111.5 248821.4 238828.1 252131.2 297776 302588.3 299829.2 332866.8 410571.2 333151 309572.9 382571.5 364472.6 399293.7 0 0 90019.4 83233.2 87915.3 192512 239327 309859.5 347149.9 308061.9 363985.8 417446.8 411586.6 342237.8 398654.1 389384 323916.6 430161 573419.6 495039.9 790705 544978.1 377794.9 0 0 0 0 0 0 0 42319.8 118906.3 275625.6 185825.1 336406.1 146794.1 227537.6 440185.6 283532.8 432015 220535.3 218283.8 279021.8 275485.5 189037.7 199292.6 245817.2 312741 490707.5 0 0 716280 61503.9 275505.3 273349.9 219536.9 272585.4 298652.1 280286.5 346439.7 360741.1 968934.5 371465.3 361529.8 328277.6 390313.1 403479.3 365998.5 361291.4 428950.8 0 0 0 0 121.9579_110.2 - - - - - 121.9579 110.2 4 121.9579_293.8 0 0 0 0 0 1097924.5 1076879.6 868464.3 1718796.9 809377.2 1077301.7 930671.9 1298578.6 1056304.8 968609.6 790325.7 1016223.2 1156251.8 1352026.7 1431343.7 1365911.5 1497119.1 1338564.3 1233559.2 1382612.7 1423825.5 568042.7 934333.9 1293586.3 1036482.7 521151.9 1324705.7 949696.1 1057864.4 1576439.9 1308976.4 1163325.3 1188387.3 2216245.9 625557.7 1145456.5 1073948.9 1051827.2 2032872.5 629929.7 1708193.1 687418.2 1086194.9 0 0 677946.3 650266.9 0 0 2212044.7 0 950777.4 1310567.5 774513.4 947785.4 838626.4 761920.9 1237948.4 1115795.1 745596.7 1046309.9 860314.4 2383952.3 927270.8 936669.4 1694500.8 1112501.3 1709358.7 929991.3 0 0 740436.2 1256255.6 785710.1 834798.2 1092563 1129028.6 1074654.8 1230546.1 1158430.7 1299549.1 1328712.9 1100353.9 931437.8 1356124.8 1167226.1 1044043.3 1291064.5 1164505.9 1320830.4 1217006.7 1215154.4 0 731131.9 620546.1 0 407519.5 613794.6 445387.8 620649.4 993543 1271514.6 1343862.1 1045285.5 1161759.6 1366349.1 802692.3 1430752.2 1125670.7 1198017.4 1299092.9 1247173.5 1585671.2 1268773.4 882786.8 1376991.6 1162553.2 1421188.2 0 708027.8 1520719.1 873193.3 1689274.2 1831646.9 1401675.2 1085869.9 1405659.4 1200381.1 975093.1 1313704.1 931922 1050630.3 810656.5 1366312.7 1581733 1622323.8 1193018.1 1395124.3 1632962.2 1385189.8 1324683.2 363432.5 0 0 0 253617.2 0 833746.1 1051206.6 795880.9 1531239.3 1040437.6 1168217.2 1870786.6 905728 1060171.7 1089598.6 1601339.3 1539933.7 1835829.8 1096213.6 1200363.5 1117344.9 1176397.4 1293800.1 1640197.3 1182509.8 1018213 0 0 1344846.5 914531.8 1211920 1355619.4 1047858.4 876087.5 1169973.2 990510.4 1041675.1 939350.7 1466674 804175.8 1410423.1 1627108.8 1703708.4 1504904 1208643.1 1048370.7 1299782.5 1312672.7 805158.9 511210.4 283566.2 980816.3 0 0 458550.8 1839080.8 791083 1194389.5 1505085.7 1318298.6 1288867.3 844248.2 814378.5 1359033.9 1015603.8 1304063.9 1543532.2 1190271.5 1309090.7 1369294.3 1234028.4 994114 1496917.4 1465204.9 1117190.4 472564.8 0 1538557.5 708250.8 1536877.2 1208817.3 1308571.9 1529912 835555.5 991590.3 1636085.2 1172043.7 1278669.3 1046323.6 1202775.7 964009.5 1154929.7 1066995 1435547.6 1485006.3 1364858 0 343582.5 667473.1 379983.3 121.9579_293.8 - - - - - 121.9579 293.8 4 121.9744_57 151637041.5 62180987.2 58760198.4 55193118.3 64975880.8 69361374.5 70899928.4 66452063.8 67513859.1 65479148.9 69188563 73036410.2 68330808.2 69370683.5 67363002.6 70503589.9 65216444.3 65704696.5 72249242.6 67074666.8 68500245 71819641.7 66585964.9 69065275.3 68979717.7 56311380.9 54038774.4 66748960.6 72928197 75175205.2 68383954 72033695.2 68339827.4 67695297 77483989.4 69100866.5 68659335.7 68223263.6 64401249.8 63291803.8 75679240.3 68087568.2 67551911.7 62225906.8 60929045.5 73324042.4 63398930.5 61859474.7 50523073.4 55183804.7 49621163.9 58501075.2 63208804.7 61029939.9 73477751.8 77518814 66954245.6 71211339.6 91175489.8 71075840.3 89635015 84975091.3 74550736.9 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121.9744_57 - - - - - 121.9744 57 4 122.0152_290.5 2422722.6 3537413.9 3193386.7 3052427.4 2702241.8 2298237.8 2358111.9 1953049 1429718.1 2364788.4 2291009.9 1949387.1 2426013.4 1826155.2 1973586.5 2139814.3 2008415.6 2508707.9 2273966.5 1942963.9 1980257 2840428.5 2442362.1 2884292.2 2567392.1 2703510.7 2336241 2021459.6 2264723.6 2245409 2582844.7 2321848.4 2465114 2221350.5 2678147.9 2304306.9 2750324.9 2498862.2 2825812.3 2457731.7 2663660.4 2131893.1 2586423.3 2216928.9 2762820.6 2954722.7 2561927.5 2420959.3 3253920.7 2856712.4 2584401.5 3106288.5 2906944.3 2572770.8 2998857.8 2233615.8 1385397.3 2670234.3 2169177.6 2609615.5 1915391.1 2409400.6 2392202.3 2567145.4 2651459.9 2565462.7 2333800.2 3103743 2297605.6 2680365.3 2231906 2670017.4 2500763.3 2552124.8 2655093.2 2962539 2807419.3 2604330 2534753.5 2136583.8 2683705 1590377.4 2356759.6 2781131.8 1809632.5 1839366.3 2543337.4 2418327.3 2506229.8 2785688.3 2123302.7 2454881.5 2379250.7 1270661.8 2533440.6 2521773.8 2480253 2500824.4 2660994.6 2532058.7 2931315.5 2011486.3 2350157.2 2765662.3 2326798.7 2615980.1 2719933 1967106.2 1861630 2362055.5 2695653.2 1500375.3 2457096.7 2110029.8 2481563.5 2591626.4 1965855.5 2313952.4 2621468.1 1982598.3 2293499.2 2820524.7 2481395.5 2390758.6 2574783.8 2777043.3 2034417.3 2154929.6 2510539.3 2835411.3 3088315.8 2853541.7 2191984.2 2686766.8 2399761 2365927.3 2259679.3 2277650.4 1397448 3177605.8 2198077.3 2812275.5 2451636.8 1766198.3 2345706.6 2791242.5 2900997.2 2631404.7 2946867.6 2181545.3 1859980.9 2744945.7 3022579.5 2160903.5 2704074.1 2664207.6 2626494.4 2004165.9 3289266.9 2466865.9 2577580.3 2517233.4 2705476.7 2822592.5 2714295.5 2167445 2940334.5 1274755.9 1922978.7 1821427.4 2765248.2 2776587.5 2536137.3 2228722.8 2558379.1 2870489.4 2534560.3 2455724.9 2158934.5 2607443.6 1871828.3 1847757.7 2361083.5 2510775.1 2437979 2608834.2 1940080.3 2896010.6 2058774.1 2533475 2706272.2 2436601.7 2637296.4 2071071.2 2464447.2 2134467.1 1912514.4 2860023.9 2900965.4 2840444.5 2485867 2708542.5 2622395.4 2588906.9 2792679.7 2485837.6 2486289.8 2443636.4 2186837.6 2327497.6 2350495.6 2114512.2 2572372.3 1988377.9 1785748.3 2425161.7 2372535.5 2482819.4 2349355.4 2446329.5 2770188.7 1880403.9 2398994.3 2262564.5 2126625.4 1710607.9 2405167.9 3160849.7 2597047.5 2471096.7 2972033.9 2328295.9 2467555.6 2700148.6 2331174.5 2807230.4 1952513.1 1782572.1 2948750.8 2423463.9 3125631.5 3099275.7 2439421.6 1551119.4 2558275.2 2578909.5 2237142 122.0152_290.5 C05706 Se-Propenylselenocysteine Se-oxide M+H+NH4 Unique NA 122.0152 290.5 4 122.0226_198.5 175587594.4 79494500.7 76296284.1 77143580.1 120163650.5 52556601.1 47420555.9 42667673.1 43686087.5 53779890.1 58566990.3 57626554.4 56036013.7 52982837.7 50875068.6 37986642 54534471.4 43813927.1 52582418.7 56568801.3 53190151 53106581.8 59372918.9 59136874.1 55913392.6 59984052.3 60188687.8 65361781.9 68960253.9 62190150.3 50866599.1 43527892 50516390.1 46253111.3 51393954.8 53559071.2 45932754.4 51094688.2 34931163.2 44445429.3 81247274.7 41507024.4 49478211.8 115419970.2 106031869.3 101060296.8 114954553.4 88405055.4 49986942.1 48875748.4 176593946.1 159457665.4 139892000.8 136886243.2 56588213.5 47860705.5 50117551.2 60615750.8 84236975.8 84621770.1 58370844.7 78390847.1 107964051.1 49646698.3 57300183 90098928.6 70914145.2 89428066.3 123483761 100279365.3 44680187.4 35478613.1 69720487.6 68526889 90014208.7 92313651.8 65594237 104608203.3 69621463.1 72732001.4 94741600.8 117519596.4 106457894.9 62447401 48986471.5 51422831.7 40984399.9 55444337.3 63843275.3 33186451.9 49312077.6 76247938.5 21819523.1 42906667 55781973.5 57182965.4 41947085.7 42330336 39663941.6 80277448.8 73866454.3 47897580 43592721.1 37978996.4 53616226.1 53803730.8 71661496.1 62740508.2 59824570.4 68553939.1 70726980.9 65683256.5 51336012.2 57997229.7 120943285.1 77717660.7 75840344.1 60245427.7 46646421.2 41176238.2 48807734.7 69542140 39207631.3 60947377.4 58216703.8 55966639.4 58719906.1 49647828.1 53367630.3 54643325.7 60056943 70505691 58048365.6 57397264 63816514 32172710 32351388.2 181994289.9 35519915.7 120963492.9 51646984.9 33181273.9 65757933.2 40063346.6 40516036.8 31462747.8 72386375.6 72773338.2 167930746.4 132271291.1 149828052 18624336.6 23408041.7 40099580.5 65836318 12472135.1 32947420.7 44142677.8 40267977.4 64600811.6 53604832.7 50899804.7 61007096.7 29643354.8 31499309.5 66358698.4 74567345.4 81826570.8 42170445.5 61864355.5 70694377.5 57028077.9 53681615.4 80901938.8 17696217.8 77920893.9 119107592.8 66408777.2 48568495.3 101107745.4 111637848.7 74335748.9 55786098.9 75953210.8 74649098 73812047.6 70317868.3 62297138 144739744 86452512.4 74183618 91359391.4 84022181.6 64867906.3 48155231.2 77429562 53111873.9 29661249.7 71058367.9 122277382 75991619.2 72844222.7 85571079.2 41460287 86699551.3 80561717.6 91801760 72189942.9 91153390.5 155957296.4 98868701.7 77333577.5 79911220.9 89790320.9 78415403.2 106328443 58869009.7 48419970.8 77707195.3 56789283.6 99399777.4 57791022.6 80170780.3 83351306.9 89281904.2 45471961.3 100568211.1 57204776.9 39609859.7 61583312 28626279.2 29202387 47396705.7 45064543 99039512.9 55078619.7 32213414.8 43134278.5 54947793.3 41546518.3 33305379.3 15223865.4 41868140.9 28671171.6 29568401.6 53404225.1 64077819.3 122.0226_198.5 C04111 3-(Phosphoacetylamido)-L-alanine M+2H Unique NA 122.0226 198.5 4 122.027_117.3 843415.7 837116.4 0 0 979934.8 1874834.2 922124.6 42506.3 2651759.8 1770111.9 0 1085287.3 2510496 551502.4 1463526.8 716941.8 624350.6 1166295.5 0 1674692.5 1484801.4 1302085.5 641808.9 0 2184587.4 0 0 386306.3 3154964.8 0 692785.1 391301.9 0 0 414154 0 0 1069443.7 833619.8 672597.7 491018.1 312239.7 324891 881014.9 1466365 1519868.9 909079.5 967507.7 0 0 0 0 0 0 1824524.4 1039622.3 2357365.9 2044629.8 1157862.1 1906554.8 1857782.4 16725.9 1781123 1949832.8 1857254 1664973.8 738892.8 1649133.8 1738643.7 458961.7 0 1917474.9 1625901.3 2252761.6 0 0 971091.6 817072.9 241209.1 717682.1 118519.3 2012215.9 1010349.7 1321003 987295.7 1123067 437722.6 205025 1203229.5 506512 384359 0 402170.9 184426.1 1403161.2 1107533.4 794786.9 0 0 410720.1 0 0 377242.9 816837.6 839786.1 2723149.5 401883 370751.2 381109.4 1088471.7 1304157 456258.2 1195543.8 1272079.6 0 1157682.6 0 0 681621.1 1224964.5 496437 0 892132.2 0 337899.4 414224.5 3087633.2 1347555.1 0 1446885.5 604515.9 0 444914.8 439013.5 568755.4 0 348956.3 0 416719.4 412153.2 1152910.8 946738.7 719854.2 175269.1 760755.4 474886.3 1607033.2 196068 928139.5 0 231821.7 0 1173413.7 0 736987.3 319547 660095.6 351406.6 611103.1 1116059.5 702159 651271.6 0 525258.2 0 1399054.3 609386.9 475970.2 0 354655.4 775942.3 693922.6 611154.5 199668.4 0 0 0 3350698.2 1670517.3 1880937.6 0 632547.9 388245.2 488498.2 1248364.6 632711.5 1838245.9 362480.5 3576678.3 770831.4 696323.7 748306.6 1200359.8 987117.8 1167257 1001146.1 147081.1 0 145702.1 0 44235.4 857090.3 1261580 731363 1023496.6 1329571.1 1631402.7 872087.1 2722559.8 0 1012453.5 1105275.8 4422341.2 1104245 1084980.7 1236007 763259.9 622757.9 827401.2 628177.4 1097244.6 1456665.6 54711.8 359747.9 1218885.5 1309262.4 0 622415.5 542208.2 1145981.8 573432.1 1145574.3 559285.4 306308 0 540714.2 540948 604335 0 369526.7 383578.3 362938.5 293383.1 0 0 0 679460.1 122.027_117.3 C00097;C00736;C00793 L-Cysteine;L-2-Amino-3-mercaptopropionic acid;Cysteine;2-Amino-3-mercaptopropionic acid;D-Cysteine;D-Amino-3-mercaptopropionic acid M+H;M+H;M+H Multiple NA;NA;InChIKey=XUJNEKJLAYXESH-UWTATZPHSA-N 122.027 117.3 3;3;3 122.027_201.2 1438666.9 604250.5 935855.6 498200.3 4321596.3 2036750.4 3038039 1500771.6 2802085.5 2892903.2 0 2923470.7 2791334.2 2248349.8 2486835.1 1963886.3 3052727.6 2282186.7 1235232.2 3833256.9 2558223.6 3584519.8 2522171 0 4182962.7 618747 724268 763521 6148115.7 0 2471574.1 2543325.8 0 1480265.6 2193411.4 0 0 2769432.5 1769472 2346724.2 1887392.1 2321566.7 1858999.7 3645417.7 3708008.5 4299315.9 4560242.8 2708888.8 557974.2 630926.9 2041639.9 2130290.5 2000959.8 1805647.2 2585024.3 3190783 2590646.4 2624126.1 3328930.5 3537302.2 3617706.9 754045 5611660 2735818 4057710.2 3343712.1 2371533.6 2761308.3 4518947.2 5094480.6 557117.3 2456926.7 2833989.3 3156103.5 899502.7 938590.3 2469116.9 4149211.2 2876893.6 4110657.2 1077269.4 5000608.8 5230203.5 1405491.8 2313713.2 2769799.7 2355569.5 2712988.6 2786535.4 1674049.1 2265757.1 1296450.1 1977684 2115435.8 1177602.4 2326646.1 1670705.1 575460.1 655555.6 1142929.5 358023.5 622097 493385.7 3072016.6 3651695.2 3040511.4 3214729.8 4157912.3 1474876.7 5142395.4 2878870 2069198.9 2671732.1 2714352 0 3047600.2 0 0 2630187.5 1655896.6 717837.7 0 1797759.7 568864.8 3200253.3 1183270.5 4580881.9 2790616.1 0 3324774.2 1507838.6 0 3239389.6 905958.5 1215545.4 0 2017961.5 0 2624937.9 2728867.8 2373990.5 2680169.2 2838046.9 2695767.8 2604099.5 1241586.9 1270688.6 1011444.9 2981148.8 1961388.5 1011747.2 0 1485800 0 1814913.2 1069388.9 766533.6 1234994.7 722949.3 2916477.9 1880283.2 1495581.8 0 846862.9 0 3186305 1129200.8 1831548.2 0 1717727.6 1968628.2 2469338.4 2245471.8 1102986.5 0 0 0 5350182.9 2602403.2 4451123 0 2459538.3 1644486.8 3443214.6 3351662.5 2894127.9 2954012.9 2104299.1 5658888.2 2952078.5 2315184.4 4148774.4 2741552.1 3558909.4 2959204.7 3134428.8 843416.6 0 1012773.1 1231043.8 611695.6 689718.8 4033146.8 1902197.8 3965641.2 3745617.9 4037397.3 2728352.5 4040753.1 0 3139082.6 2721198.5 3384715.8 4906923.1 4027556 5241590 3042025.6 2885545.4 1711869 2777751.8 3763124.9 3761154.3 895425.6 811641.9 3267214.6 2532665.5 0 2693750.9 1770917.6 2069441 2318610 2334788 1218751.3 1436314.7 0 2082355.1 1363706.7 2845743.7 0 1088640.3 1860418.2 1266544.7 1688138.7 0 1524510.6 529428.4 553223 122.027_201.2 C00097;C00736;C00793 L-Cysteine;L-2-Amino-3-mercaptopropionic acid;Cysteine;2-Amino-3-mercaptopropionic acid;D-Cysteine;D-Amino-3-mercaptopropionic acid M+H;M+H;M+H Multiple NA;NA;InChIKey=XUJNEKJLAYXESH-UWTATZPHSA-N 122.027 201.2 3;3;3 122.0318_25.9 0 1836254.6 16402240.2 17853139.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18842363.8 18189420.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17892026.4 18908672.6 5425464.3 6160341.5 16169076.8 18484298.3 3639287.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19565892.6 19176658.9 1975830.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17852770.4 19340630.3 6931524.6 6053914.7 16946462.1 19118562.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17369011.1 1585142.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19118147.6 19164549 5218037.4 3427154.6 13480042.5 18124620.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17502850.3 19583443.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18186920.9 14350278.2 5279512 4414631.5 15986435.1 16522314.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19561715.4 19018331.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19277361.9 18019056.6 3842476 0 122.0318_25.9 C14585 4-Chlorochalcone;3-(4-Chlorophenyl)-1-phenyl-2-propen-1-one M+2H Unique NA 122.0318 25.9 4 122.058_96.1 0 1520097.1 853451.7 746629.2 0 0 0 0 3137900.3 0 0 0 0 0 0 0 0 0 0 0 0 4647386.5 0 0 0 1295531.7 901846.7 0 2844785.4 0 0 0 3434893.6 0 0 1086859.1 0 0 0 0 0 0 2969416.5 0 0 0 0 0 656455.6 366709.6 1297262 1874110.8 2130793 1706399.3 3945587.1 0 0 0 0 0 0 0 0 0 0 4500452.2 185727.1 1209229.9 4466043.3 0 0 0 0 0 1755249.3 1891487 0 0 0 0 0 0 152979.2 0 0 4899488.7 0 1603958 0 0 0 0 0 0 1143057.7 0 0 939694.7 1048488.9 1656722.7 1859033.9 1027224.3 919110.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 893975.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2789116.9 2267718.6 3499980.1 1425994.5 2145119.5 1104616.6 1346662.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2370881 435460.6 0 0 0 0 0 0 839241.8 0 0 0 0 1584180.1 0 0 0 0 0 0 0 5111922.9 0 1765766.9 1186640.7 2227858 2096153.8 1395405.7 1270282.5 0 5954119 0 0 0 0 0 0 0 0 0 0 863112.4 0 0 0 0 0 0 0 1287486.5 1417787.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 853972.6 1010632.8 1575971.3 0 122.058_96.1 C00207;C00479;C02001;C03409;C08298;C11506;C11507;C15508;C19483;C20232 Acetone;Dimethyl ketone;2-Propanone;Propanal;Propionaldehyde;Allyl alcohol;2-Propen-1-ol;N-Formimino-L-aspartate;N-Formimidoyl-L-aspartate;Tricholomic acid;alpha-Amino-3-oxo-5-isoxazolidineacetic acid;(2R)-12-Epoxypropane;(S)-12-Epoxypropane;12-Epoxypropane;12-Propylene oxide;Propylene oxide;N-Nitrosohydroxyproline;4-Hydroxy-1-nitroso-L-proline;(Z)-2-Methylureidoacrylate peracid M+ACN+Na;M+ACN+Na;M+ACN+Na;M+2ACN+2H;M+2ACN+2H;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+2ACN+2H;M+2ACN+2H Multiple InChIKey=CSCPPACGZOOCGX-UHFFFAOYSA-N;InChIKey=NBBJYMSMWIIQGU-UHFFFAOYSA-N;InChIKey=XXROGKLTLUQVRX-UHFFFAOYSA-N;NA;InChIKey=NTHMUJMQOXQYBR-UHFFFAOYSA-N;NA;NA;InChIKey=GOOHAUXETOMSMM-UHFFFAOYNA-N;NA;NA 122.058 96.1 4;4;4;4;4;4;4;4;4;4 122.06_108.9 1398259.3 592407.3 651631.7 1053911.4 523743.4 1133664.2 452761.2 872851 249232.5 605014.9 1063467.8 1247376.3 788526.4 624334.8 905780.1 818739.5 641350.9 1251468.9 1079930.6 588302.7 619403.2 1996093.7 1029671 1367229.9 875000.4 761069.2 1174848.5 636971.4 1065830.7 760266.6 890216.1 662698.6 1090501.2 716581.7 580959.4 463094.7 1067478.9 866678.6 1170197 1176217.3 1393841.1 1446841.7 572687.8 442306.7 497833.5 959981 912748.4 439141.2 535356.8 1123853.3 803440.4 1030153.9 333116.9 803678.9 302626.2 1037504.1 1066170 793626.5 503108.8 813314.8 804754.7 1030953.9 752024.6 616910.9 1052538.6 1274810.1 927353 578827.1 1198448.3 1036407.1 1234680.2 1308944.4 766393.3 1013944.6 2063478.9 1132915.8 1174051.3 478454.5 863405.8 677117 628263 985263.2 682203.4 377383.5 752224.9 990857.5 628025.7 1165436.4 441624.4 557720.1 724597.9 717391.7 980106.1 631406.3 720268.2 1466191.6 666366.2 357156.4 1202936.1 1471166.3 567053 1395558 479959.2 666955.1 1443270.2 1976409.4 689694.7 317188.9 1066555.4 660048.3 957087.1 1153559.8 733238.5 635889 1008618.6 1044417.2 588409.7 637488.1 801259.8 201380.3 1026030.6 849889.4 944086.8 910040.5 1104022.4 810285.4 518286 379517.1 584368.3 542144 885685.5 1134288.4 992574.6 1316214.6 869942.3 860873.5 1002006.8 440784.9 698582.1 843565.8 1290022.8 1055021.9 551968.2 684156.6 901850.3 898610.3 1294231.4 1037562.4 1432808.3 361177.8 176273.8 245869.1 904754.5 367419.3 687873.5 794362 925513.9 845647.2 1286697.1 734543.4 658866.9 925055.3 704163 885290.4 825902.6 680059.4 852481 1071646.9 969312.1 881471.4 359135.5 770509.6 1314411.9 1705307.1 1216051.5 771279.7 733368.4 1774235.4 887881.7 322754.1 493509.3 1005157.6 944617.6 815531 1195112.6 954127.3 963700.9 1040303.7 963152.7 1298532.2 351726.3 1291537.5 1253661.6 979834.2 1088275.4 1012990 1074906 682240.6 1128976.1 292934.1 771199.6 573709.1 1191936.1 833451.4 1019846.1 1058182.6 1347195.3 1049461.3 452649.9 1416397.2 705555.5 1045156.3 484876 776908.6 1127618.8 1230456.9 889729.6 805689.9 1364697.2 983535.7 1622821.4 501985.6 536483.5 1271030.1 1177257.2 591104.4 1437367.7 508550.7 695918.2 1119069.7 646340.6 426675.2 1000383.6 1354074.8 680806.3 657754.6 688141.9 389792.1 744044.3 816123.3 1038716 1445352 1291204.6 353284.5 801802.5 1176230.2 907743.7 122.06_108.9 C09815 Benzamide M+H Multiple InChIKey=KXDAEFPNCMNJSK-UHFFFAOYSA-N 122.06 108.9 3 122.06_194.7 2493873.4 1429752.3 1571731.2 929819.8 1391522.5 1355600.1 1705090.5 1684011.7 1666703.6 1438404.9 1528041.7 1066224 1177400.8 1079245.5 1373583.3 1027164.8 1271886.4 740941.8 1161375.9 1676694 685986.5 1246057.3 1441625.1 1556398.1 1316475.3 1033436.6 1178916.7 1005721.3 1300856.6 1058847.4 2030199.2 921183.8 1503321.6 823787.7 1183069.2 1430325.2 1661587.2 977178.6 1449275.8 541877.9 1827378.1 1780773.1 839801.6 1242094 1830062.5 1502221.8 776230.9 915403.7 1180912.2 1575643.5 1665923.1 845871.2 1791617.6 501074.5 1410958.7 1479586.9 1302946.4 1575086.6 1102356 1771585.3 1345961 807570.7 1257052.1 1308509.1 1421695.6 931785.2 1390649.1 1210727.3 1480294.6 1647385.3 1705862.6 967396 1979091.9 1261828.9 1467581.2 2139351.6 1589627.2 1165406.9 1840238.7 1854690.7 1546693.2 1265964.3 1666033 1336731.5 905479.4 1606058.8 1006229.6 956190 1615313.2 1166074.5 747381.9 932304.9 1695086.8 654994.4 1138531.1 952406.5 1156529.2 2145733.3 984590.4 1154012.7 1750637.6 2173254.9 2277558.8 1178190.5 1525442.1 1459273.2 852627.2 1322676.5 997924 1621147.7 1169485.1 1371931.6 414088.7 1341338.6 923908.2 850724.5 1158564.6 1326786.9 885144.3 1228878.8 1700879.2 1379817.4 1357032.8 1411429.6 1205826 1507026.6 1184611.7 1153805.5 1183964.1 1171571.6 1008470.2 873301.4 1180878.5 1747135.9 1068573.5 1442761.2 1410520.8 1148181.7 1159173.7 1637377.6 1577176 896698 1224499.8 721163.4 1551869 1194412.7 1136893.9 2049166.5 2015594.6 1383485.6 1633660.4 1778564 1503563.2 2028002.8 1627006.5 592107.9 1227377.3 1054858.1 1155067.9 660423.2 705176.1 1236983.6 1685653.4 1361935.9 1390976.6 1168040.9 1151969.5 1161787.1 994471.8 823540.8 1380968.6 745686.4 1647463.9 1243998.8 950774.6 1642616.1 1338412.6 1482064.8 2139975.4 1614537.5 1387897.2 1481442.5 599472.2 1037391.8 1710897.7 1448633.4 616518.2 1304239.8 1639414.8 1580711.5 1428931.4 1059284.5 1239241.1 1429826.7 1905760.5 1441120.3 1415840.6 1772363.7 1128955.8 967579.2 1503629 2279193.2 1271122.3 1075026.9 1161296.8 1347315.1 927722.1 1435569.6 1346100.3 1007703.4 1063349.9 1188998.2 905381.7 1322670.3 967728.9 1653317.1 898868.7 617256.1 1241078.8 1112583.7 1338658.5 1071859.9 2498252.4 1761084.4 1252960.9 1571549.5 798455.9 601040.1 1878219.2 1415802 1099631.3 1728353.6 992486.1 1560287.8 1632624.4 1315607.6 990150.6 1116848.4 1592149.3 1423766 1479687.1 1818287.1 1578641.9 1859428.8 1450578 1525146.9 1346764.5 122.06_194.7 C09815 Benzamide M+H Multiple InChIKey=KXDAEFPNCMNJSK-UHFFFAOYSA-N 122.06 194.7 3 122.0695_60 6609715.1 5209249.6 3378951 3401412.2 4808485.3 6940969.8 3470668.6 5604846.3 5359992.5 5861188 6374433.9 3683737.2 2911340.2 7890718 5761349.1 2383294.4 5628608.5 5444740.4 7116682.8 4759979.6 6043832 5964825.1 4710823.4 5114093.9 7658624 3347478.6 3084534.6 5933780 7518772 7276930.1 4535938.6 7330504.7 5379316.8 6096772.6 10142172.8 3388792.7 5386192.7 6541525.2 5824393.6 4632877.4 2794168.2 3782472.8 7080217.8 4307955.7 3840477.8 7668590.2 3451719.4 7002850.6 2891733.4 2925906 4061551.4 7248477.5 4759575.7 4762214 4775573.2 5904958 6389384.2 7242537.8 6153503.5 7270395.5 8336250.2 10593943.7 6151423 4149367.7 6600921.5 5880656.1 6791073.1 4545326.8 5978559.8 5191941.9 8792637.1 4834353.5 6582744.2 6027428.7 4347041.5 4135970.6 3366304 7766445.1 4250845.4 6772022.3 3180141.6 7436808.4 6448665.1 3542768 3977294.3 5386359 3789040 2737881.9 5146600.8 2647305.6 5310566 2614657.3 5932619 5025394 4766446.7 3314959 3223091.8 3444717.1 3342555.5 4560579.3 6146065.3 3951472.8 3855882.1 3765146 8392601.5 7942550.2 8688675.9 4442254.7 3440685.3 9842072.8 4063806.5 4137752.7 6276916.1 4173012.8 5732874.1 3435251.5 4887849.5 3312635 4925988.1 4584386.6 3321033.6 4825423 4409561.3 3948418.8 5357715.7 3043558.6 8431763.2 5026491.4 3338351.3 5857507.5 6381254.6 3344375.3 7041811.9 4371167.6 6065765.3 4708193.2 5985043.1 0 5617956.3 2977388.6 3863008.3 3740514.9 4009956.3 3951367.8 4565585.4 5389510.9 5515442.9 5571746.1 7221677.8 5576175.2 6035265.4 1556811.9 5603852.9 5298922.6 6438908.6 5406874 4490541.5 2694235.1 2058151.1 3666552.5 9857814.3 4078086.1 3105807.9 7024263.1 6416964.1 7713180.8 5964980.8 7657538.5 5579638.3 5959250.5 5746258.2 5388703.7 7541345.7 4370566.6 2162787.2 2828397.6 4012656.5 5274652.2 3027996.9 6857785.2 7015229.7 7022591.7 5877341.1 4104580.3 5199220.5 5625575.1 4141716.9 4247110.6 6809757.4 6054925.7 3562178.3 7126924.7 3980796.4 5907702.1 6443441.9 4422051.6 3849515 3172707.4 4316447.6 5242025.4 3499459.6 3226309.2 4989171 6188679.2 6914644 4461125.3 7172680.7 10444320 7771667.6 3993310 4463630.4 4610722 9366433.7 5400189.2 6533067 5425559.5 7492936 6860122.4 4262500.9 6519870.5 3424386.9 6540480.6 4800296.6 3681039.3 5102768.4 6391192.4 4543061.1 6596190.4 5418656.7 4046061.7 6755211.6 3864679.8 3790459.7 5105797.5 0 3154893 4844198.5 6668621.5 3250069.8 7185756.4 5273665.2 4250002.4 2944478.5 3187839.5 3083778.5 3480019.5 2982248.4 122.0695_60 - - - - - 122.0695 60 4 122.0715_24.9 569225.5 839706.6 0 0 0 832901.1 352680.5 0 0 200449.1 138285.1 0 63080.6 0 727041.2 350635.7 361155.5 0 493273.5 491310.2 318136.3 274321.5 949181.5 81099.1 234300.1 185136.7 263142.9 143365 976959.6 265463.1 232405.1 494213.3 0 188547.1 0 233102.6 132983.5 928893.1 2653145.7 0 127854.4 120716 1295761 281708.6 128423.2 0 190710.7 2161152.1 53151.2 57906.4 0 2636675.6 280523.3 52353.2 81420.7 59847.2 0 0 47970.4 0 562657.2 0 1685924.8 220566.6 0 159184.5 187622.2 88843.9 0 198320.5 0 160802.5 137786.3 873690.7 1988096.3 60905.4 149060 179131.2 3009609.6 0 1309304 139304.9 125349.4 221870.5 0 240906.3 207973.5 166801 193945.1 200249.4 0 202590.6 199968.1 248464.8 1593896.7 228976.9 1660812.6 196087.9 108080.6 327935.8 2689413.4 90478.4 1724556.9 165865.6 973819.8 133896.4 0 106220.9 162972.8 170320.2 113506.3 0 213600.6 55324.5 0 264678.5 219828.7 34417.2 138592.3 200961.4 140571.3 193933.1 147460.6 1525696.2 155229.1 1260803.4 2662338 118024.2 1369470 198906.8 37318.6 151159.2 85507.7 256849.9 389490.7 198760.7 145798.6 279644.6 92691.4 2263007.7 166342.6 151913.1 1519694.3 138402.3 172338.3 207200.3 252538.9 419971.2 299815 313187 306428.6 279147.2 224520.7 168147.3 479935.6 191144.1 2395844.8 239559 287414.6 285151 0 218859.2 247199.4 264566 238184.2 304584.7 429252 0 188789.9 4054676 316223.7 209975.6 232661.2 237883 233837.4 173007.9 303870.6 374992.1 173120.3 301517.8 206910.2 231567.7 151476.5 1095412.7 208996 259458.6 345859.9 259171.8 0 313814.2 146386 0 2308737.2 246286.3 210486.4 329339.4 274299.5 368348.7 1484780.8 339835.9 360215.2 251360.9 381713.3 1778146.7 388101.4 350958.5 295418.5 354140.9 209371.1 330287.8 341531.7 315086.5 247536.7 289059.4 345116.7 263455.7 260279.9 338935.3 306491.8 267902.5 277106.5 343335.7 4916697 235957.4 0 304657.7 312963.2 396005.2 216467.5 264597 205722.5 278628.3 322777.6 233189.5 402458.8 297413.5 272450.6 263866.4 301082.8 0 235781.6 280010.7 1577768.2 1131050.6 282494 338342.7 340244.2 122.0715_24.9 C00396;C02221;C02234;C11263;C14225;C14898;C15069;C15278 Pyrimidine;Pyrimidine base;2-Cyanopyridine;4-Cyanopyridine;6-Benzylaminopurine;N-Benzyladenine;N6-Benzyladenine;Bisphenol B;44-Dihydroxy-22-diphenylbutane;22-Bis(4-hydroxyphenyl)butane;44a5678-Hexahydro-6-(p-hydroxyphenyl)-2(3H)-naphthalenone;44-(Butane-11-diyl)diphenol;11-Bis(4-hydroxyphenyl)butane;44-(2-Methylpropylidene)bisphenol;44-Isobutylidenediphenol M+ACN+H;M+NH4;M+NH4;M+H+NH4;M+2H;M+2H;M+2H;M+2H Multiple InChIKey=CZPWVGJYEJSRLH-UHFFFAOYSA-N;NA;NA;InChIKey=NWBJYWHLCVSVIJ-UHFFFAOYSA-N;NA;NA;NA;NA 122.0715 24.9 4;4;4;4;4;4;4;4 122.0753_41.3 3446792.6 2617856.4 11322595.1 1139392.4 4626225.3 5725277.9 2803716.5 4580790.6 6148323.4 4212138.7 4650127.2 1988671.7 3256311.8 9118971.3 3233612.4 3825928.8 3512419.1 4992652.9 5458361.9 3437357.6 5742735.2 4670006.6 2375432.4 3703078.4 5312667.9 1016225.2 3949293.4 5562465.4 6064539.7 6121449.4 3903397.7 6036033.4 4255537.9 5853822.4 11827511.4 2653158 4360300.5 6145117.2 4587971.7 3020486.8 3592017.6 2807995.7 3360893.2 2736300.5 3461449.6 4097842.7 506960.4 4204716.9 3513596.9 696358.7 12707594.8 3298982.6 2220787 6167964 5023062.1 4062301.3 4117527.6 5209163.2 3734312.4 4626552.3 5051228.6 7985909.9 3278969.3 5600642.4 5095137.1 3905425.6 5526633.6 3423511 3183959.5 2933133.1 7198461.8 3916177.2 3283720.6 4100532 2072809.6 1743345.9 3629357.9 4115739 6035678.4 3637448.4 1763044.8 3306333.9 3980716.9 2392631.6 2441332 4518624.6 2191634.2 2706517.4 3893049.6 2288281.7 4500891.6 12484341.3 3671856.1 0 2723013 13143261.3 2668709 1713840.6 8735681.1 10610227 3307321.7 6746813.5 1944166.8 3724653.5 4524356 4173413.7 5634260 4004809.7 1607908.7 5077269.6 3240778 2816613.6 3658255.3 3174438.6 3502956.1 7207765.1 3599325.5 2563345.8 4724894.7 2650348.6 2747900.7 3568331.1 2551888.4 6867937.4 3857406.4 13551520.3 5546848.8 2469638.3 2621472 3836753.9 4367029.6 2983537.7 4697277.2 8999953.6 4049374.1 3418933.5 4669699.2 0 2666500.2 13009858.1 3790997.4 2373886.5 2342032.6 3154688.3 4576931.3 2650131.2 9605594.2 2764380.4 7267721.3 9464146.5 8576150.9 938509.3 3553120.1 4790946.8 4911010.4 5825960.9 1854806.6 2194960 2278396 3419848.5 7458962.2 3553907.9 2728442 4909716.3 8763614.1 11850120.6 4743152.5 3955341.7 3935642.1 1457080.4 4220933.2 3936876.4 7774986.7 2719242.6 7497186.7 2397595.5 2909714.2 3331009.2 4598506.5 4431556.6 4139874.2 8134959.5 3409188.8 2445601.4 2782543.3 3312819.8 5190396.4 12185539 3948824.9 5623541.9 3023649.7 3067127.8 4081103.3 3053785.5 4904984.8 4410478.2 2520066.3 2561899.5 1642012.5 15159961.5 11905328.6 1839819 2867656.2 3556286.2 4975633.6 3097762.1 4978642.5 5159963.8 4916619.4 2402377.6 2587050 2770641.3 6603395.5 7097338.6 5175432.5 2951260.4 4735415.9 4721482.2 3119296.5 4560016.9 5588623.8 4062534.6 2004929.7 5394302.8 2863681.5 5359618.8 2719242.3 5173230.5 3512977 3200650.3 4352739.7 3151757.6 2664384.1 3249913.8 0 2391499.8 5608829.8 6199599.6 2591811.1 5134016.1 4622692.4 2805312.2 5034716.9 1461772.9 11212131.8 3566648.2 5343591.8 122.0753_41.3 C19577;C19580;C19603 1-(Methylnitrosoamino)-4-(3-pyridinyl)-14-butanediol;alpha-3-(Hydroxymethyl)nitrosoaminopropyl-3-pyridinemethanol;4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol;NNAL-N-oxide M+H+NH4;M+H+NH4;M+H+NH4 Multiple NA;NA;InChIKey=DKBKTKUNVONEGX-UHFFFAOYSA-N 122.0753 41.3 4;4;4 122.0812_219.4 5204266.7 2755169.7 2807587.6 2414322.7 4052026.1 6190345.9 4896629.9 2584280.9 485016.3 4355879.3 3143603.4 676016.5 3823040.2 5254017.9 2244395.9 3410591.7 2307976.7 3786932.7 4652926.9 3807604.8 4095045.1 2576299.4 3967699.3 4314798.4 3678101.8 2205750.2 3856865.2 3977071.7 801945.1 6622170.3 3190208.9 4218347.7 5433507.7 3149181.3 5329789.8 4763766.1 5114688.7 4586442.8 3641193.5 3272707.2 3918864.9 2288917.1 3338683.6 2976357.7 2709406 3462907.7 1675196 3543208.5 3252372.3 1830067.5 1263555.9 2214377.5 2821208.9 4075534.2 3347107.4 3384325.5 2292383.3 1578269.1 2554947.2 2623565.9 4569629.1 5494051.4 4660007.1 5707553.7 4063250.1 1810937.5 4261023.5 2565381.5 3001893.4 4150585.9 3499073.2 3533407.3 2375498.8 4254500.5 1628533.6 5198156.2 4260278.1 1302935.6 3021218.2 4628868.4 1910024.8 818244.8 4203266.2 3457417.3 1435953.7 5147172.1 4618992.9 3135231 498003.6 3932084 4825500.2 4116054.9 4036490.1 2754036.6 3444447 2399040.5 2205323.6 2145968.7 4341877.7 2181341.6 4435063.6 5031528.2 2945730.9 4370150.9 1802632 2644715.8 4065532.4 3263291.8 3906891.3 691750.2 1837051.1 2232282.5 2124083 1565949.1 2322181.4 2969077.1 4002481.6 4916842.9 3450218.1 3958673.4 3509994.6 4609549.2 1129291.2 2376489.5 2267188 2214143 3301066.1 4582696.2 5734111.5 1659495.1 4855999.9 5541636.1 1168910.4 755860.3 4911732.5 4016047.8 3298454.3 3403733.5 3647586.2 5094159.2 3485702.2 3410087.5 4189828 4357048.4 2672146.7 3533917.9 1769937.9 3089570 1882089 3962518.5 3930509 1049411.2 4160670.7 3288925.7 2753311.6 3748660.9 2319877.5 2956167 2536864.3 3108437.5 3994504.1 5739188.4 4795826.4 6174742.4 2543618.8 2855303.1 5765452.7 4595796.9 4600453.7 3523749.6 3709971.2 3114345.1 5373148.3 1666777 1194335.7 3688708.5 4859246.6 3147177.5 4144406.3 2360267.6 3431377.4 1706840.6 2200080 3972571.1 2359763.5 1168724.3 4329266 801242.7 2587198.1 1219075.5 2116111.9 3546614.2 2996748.3 1080448.2 2462744.5 3228509.4 4333506.8 1609373.4 4173674.1 5063759.2 5016452 3760814.1 1943725.4 3490169.8 3613923.8 3601231.1 4016483.3 1018440.8 2926423.5 1917230.3 983062.1 431274.9 4738985.3 4243982.6 4209268.4 4408198.2 2741320.9 3387624.3 4450140.6 2306074.3 3522083.5 4824029.3 1921744.3 4187386.2 4028051.6 2222709.2 4724528.5 1754319.8 3243181 3591305.9 1078901.9 4105848.2 2116740.5 2308571.8 2564673.3 4047533.3 1496414.3 2799448.1 5875113.8 3007995.5 3216248.6 2574588.4 3647553.2 2688074.6 3095525.6 4410166.4 1534578.4 122.0812_219.4 C07182 Tromethamine;2-Amino-2-(hydroxymethyl)-13-propanediol;Trometamol M+H Unique NA 122.0812 219.4 3 122.0874_46.8 4491262.9 2288730.4 1950827.2 1930783.7 3015091.5 2339997.6 2274846.5 2737693.8 2986745.5 3871865.2 2718051.9 2079346.8 2176941.7 2694694.2 2442898.2 2146263.3 2310606.8 3416400.8 2946081.1 2696873.8 2420693 2724397.4 2019157.5 2124650.9 2299266.6 2083910.3 1929277.8 2360269.6 2776311.1 2398096 2356876.1 2139085.4 2621136.7 1869061.6 3110509.8 2354799 2528066.9 2458201.2 2096437.2 2625126 2569696.8 2345488.1 2589332 2242940.9 4433083.4 2581650.8 2249935.1 2319429.8 1984384.4 2177562.1 2504545.3 2809000.5 2939302.6 2522284.2 2198747.3 2153458.7 2166683.7 2634736.1 2220631.5 2594093.9 3049447.2 3528011.6 2435726.7 2253310.4 2962374.5 3114468.6 2727994.8 2384289.5 2427927.5 3220215.6 3555591.9 2754803.5 2020832.8 2049215.1 2191464.9 2152403.2 2423840.6 2702844 2105858.5 1756123.4 2033624.9 2051735.8 2977267.4 1747431.9 2753435.7 2657899 4722777.7 2274712.4 2936801.1 2270293.1 2953309.7 1814638 2316766.6 2670415.3 1826894.7 2151901.1 2747352.4 1879708 2105548.2 2570897.1 2486951.2 2002885.7 1676340.7 3142287.6 2338682.3 1815017.1 2887712.2 2154402.2 2481273.6 2980298.9 3100144.7 1898484.3 3268195.7 2581866.8 2131835 1918741.4 3512841.7 2634366.2 1989159.7 2073595.4 2404198.6 3286416.9 2270807.6 1875013.3 2812138.8 2391705.3 4153103.7 2272888.8 2145531.9 2453228.6 2566980.9 2389253.1 3447724.9 3040390.5 2331059.3 1916864.1 2656054 0 2259206.8 2131821.9 2773484.7 2191771.6 2893529.2 2138034.4 2804121.4 2423400.3 2595366.9 2962256.7 3683893.9 2758909.4 3926018 1844370.4 2108334.2 3733058.4 2193623.3 3668344.9 2135921.3 2365362.7 2098137.7 2241318.2 2574360 2805503.2 3930175.6 2690402.6 2812047.3 3510887.8 2356072.8 2321735.7 2737516.1 1859607.1 2621676.1 2194571.1 2473952.3 2272229.4 1649164.4 2507546.9 2129766.5 2396760.5 2493217.6 2967154.9 3073492.7 2331897.7 2213443.4 2406517 2655202.6 2469738.6 2676230.9 2034163.2 1320346.5 2682499.4 2362179.5 2575468.4 2836987.7 3084271.7 2581254.6 2001440.2 2490132.7 3102751.5 2784261 3096875.4 1743900.5 1655187.9 2051058.3 2455456.8 2475375.2 2692892.9 2782739.6 3321772.6 3098886.3 2402231.3 2034328.2 2097405.1 2895242 3205525.9 3469918.1 2127953.3 3464985.1 1752186.4 1662639 2809902.1 2987934 3036894.5 1828405.8 2151948.7 2554471.9 3210447.6 2424168.2 3407087.8 2716565.7 2308900.1 2303977.6 2500351.2 1856075.6 2458947.6 0 2130824.2 2114243.1 3292839.2 2725290.2 3185237 2671265.1 2918702.4 2010017.6 1875090 1628522.1 2497277.9 2313122.9 122.0874_46.8 C20698 2-Aminoethyl diphenylborinate;2-APB M+H+NH4 Unique NA 122.0874 46.8 4 122.5221_287.4 3181921.3 1753072.3 1776478.5 2579418.9 1906523.4 2186530.6 1798623.8 1400344.7 2776944.6 2706322.1 2531557.4 1440730.2 1202143.8 1732783.7 1272007.5 1433800.8 2283576.8 1643002.4 2354529.2 2145747.6 1457796.6 1061561.1 2505407.4 2147915.8 1831280.9 3049924.9 3014351.8 1917733.4 1102251.1 2089403.2 1771167.9 1697771.1 1364350 1859919.1 2414802.3 1624108.3 1438767 1586145.2 1980665 1111751.9 1454696.9 1392935.5 1459263.7 2191558.9 2129997.7 2147022.3 1295667.5 1349263.4 2946546.5 2487196.8 1273481.5 1649853.3 3198834.8 2641651.9 2026463.5 1958332 2984345.5 2195037.6 2297855.7 1410920.3 1659759.6 1274853.9 1297854.4 2318765.4 2687995.8 2337271.5 2399477.5 1633545.2 1893362.3 1710298.6 2520712.6 2587008.5 2611345.8 1375365.7 2196171.5 2339114.9 1902674 943845.7 2170247.6 2125110.9 1324410.6 1796891.4 2224658.9 1224740.2 1844637.9 1666629.2 2202394.7 1222035.9 1613268.1 2120753.7 1341642.4 975657.9 1995101.3 2311241.7 1421983.9 1211168.7 1375318.9 775869.2 2141724.7 1437543.3 231231.6 1937303.6 1476043.4 1135187.2 2023133.6 2462270.6 1789333.9 1711737.7 696062.5 1896607.7 2488151.5 2274106.9 2178386.7 2564621.8 2437023.5 2197095.1 2266604.2 2384345.1 2416706.3 1480790.6 1637132.9 2283852.2 1273969.9 1674780.4 2568530.3 2186675.7 1481240.6 2082287.6 2463973.7 1919631.5 1548627.1 2608694.9 1576644.9 808276.8 1651162.7 1732838.1 1994268.6 1180165.1 1659939.7 1611205.1 1637069.1 2461970.4 2478619.4 2438275.9 2597256.5 2832892.9 2259281.1 2354792.2 2027586 1718854.2 940633.1 2499928.2 1496488.8 2867699.4 2585180.4 1815561.5 1224383.1 2896780.1 1751150.7 2659975.5 1535678.8 2030456.9 2474154.9 2717013 1313312.4 1996090.8 1759246.1 1933402.3 2186628.7 1438017.9 2327276.2 1100209.7 2243817.1 2153210.8 2617538.8 2290413.5 2072212.3 2476846.6 1484234.8 2168106.7 1595725.9 1828642.7 1601792.5 2534821.9 1889691.9 1182000.7 2445960.8 2438605.8 1737526.1 1097829.8 2297386.8 2515193.3 1633768 1857303.5 1758565.7 1759939.7 1647098.8 377304.3 1093231.9 2344128.6 2220966.9 1775486.7 2904930.8 2381974.8 2855299.1 1221445.8 1296999.9 1990389.3 2635171.1 1782949.1 2580543.7 2174858.5 1408649.7 2677804.5 2620756.7 1903032.3 2225973.6 2220721.7 2848246.9 2051183.9 1311950.4 2486378.9 1540470.1 1997082.3 1967591.9 1865197.4 1058048.2 1044764.3 2192223.3 1631604.3 1173073.9 853709.1 1763256.6 2233483.2 2045872.5 1331168.8 1383124.7 2083985.1 2245367.6 911131.1 1129825.7 2178777.1 2037142 1566667.5 1384553.4 1167071.6 2028055.4 122.5221_287.4 C06206 Benzoyl phosphate M+ACN+2H Unique NA 122.5221 287.4 4 122.5231_226.1 9219377 345369.8 4017827.3 961188 4177984.6 2874676 2257897.9 1719303.1 1848376.7 1480408 2194793.7 2214107.4 522765.5 1497262.7 2422506.7 1915213.5 1162241.9 2080859.1 2872856.7 1987852.7 2954002.9 1735636.9 1367558.2 1567341.4 2109641.9 0 4731224 2388967.5 2944980.5 1164171.8 2518601 1303373 1260305.4 2399375.2 2348548.9 2138101.1 1092101.9 3189883.3 1282986.4 1887220.5 2589849 2425791.2 1988713 2241286.4 2630050.1 1849171.6 3126113.7 2162779.9 1414181.8 2741019.4 7429359 8186014.8 7093299.6 4751004.7 1559427.1 1481002.5 1682749.6 1082523.6 1629020.9 1648023.6 2373466.4 2408053.1 3622539.8 869915.1 1457753 3326181.5 1101452.8 1518818.1 2904868.5 3109980.5 1276308.4 1150284.5 1822789.1 1107513.8 2853974.7 3948828.1 2516704.3 5306739 2142868.1 2559958.3 4278022.9 5355746.3 4662047.5 2623608.8 1399068 1993123.1 1987447.4 2205017.3 1717905.5 1320395.1 1288452 2389447.5 0 1309905.8 1825265 3765557.1 1501642.7 3057047.8 0 3807631.1 2202383.6 1888264.9 1524768.3 1306552.4 2423154.6 2063989.1 1014121.3 1258410.6 1689435.9 1716676.3 1216305.5 3096416.1 1965170.8 2440250.2 4842403.6 3153725.7 2692021.9 2622671.7 1721842.1 2332594.8 1439377.8 2208673.7 0 3614040 2201536.5 1097883.3 1808879.7 2727174.5 1103532.2 954373.2 2525262.3 1980264.1 2428782.1 1780434.4 1759034.3 1817633.4 1572506.7 9315312.6 1306811.1 2183257.4 0 0 1560817.2 1094122.6 854896.6 0 0 0 6571463.3 4579097.4 7336229 0 1324489.3 0 2357332.9 0 0 0 1000906 3247189 0 0 0 1167649.7 0 1225984.5 0 2454676 0 0 1813627.1 504031.3 0 2646781.4 0 3088368.1 2769052.9 0 1488158.2 4445148.8 3420053.7 1653777.7 3377122.9 0 2478416 1063102.1 1957758.3 1241372.5 5000448.9 7078601.8 2989640.2 2191661.6 2733712.7 1819128.9 0 2577134.2 1232000.7 0 1766737.8 0 2172016.1 2193163.6 2969758.1 0 3559771.2 2357565.9 2837204.7 0 4922683.9 2943669.8 3545832 3183188.8 801624.7 2751271.5 3002271.2 5965164.7 2859705.8 1193015.4 4724597.5 1832485.5 3925190.5 3183247 1917244.7 2234908.9 3927881.8 633571.1 4305542 2254549.6 453122.1 1622032.4 2484973.7 1176030.5 1370140.5 1933376.5 2539086.5 4042685.3 0 3413293.7 1905789.7 2755331.1 1941995.5 215839.7 2018400.3 637427.4 0 2931951.2 1370072.9 122.5231_226.1 C02791;C06206;C14419;C14712 34-Dichloroaniline;Benzoyl phosphate;24-Dichloroaniline;24-DCA;25-Dichloroaniline;1-Amino-25-dichlorobenzene;25-DCA M+2ACN+2H;M+ACN+2H;M+2ACN+2H;M+2ACN+2H Multiple NA;NA;NA;NA 122.5231 226.1 4;4;4;4 122.5339_78.6 0 0 885289.3 0 1290767.7 1296700.8 0 0 0 0 0 1269355.8 1029537.3 1016438.6 0 1152970.8 0 1060786.6 990371.1 0 1050665.9 2822012.4 1328233 1493132.3 1219745.4 699581.6 0 1249701.1 0 2077900.5 0 0 1220075 0 0 796770 1058750.3 1014654.4 0 2944891.7 807071.5 1391445.8 1156149 1244165 2443973.7 1125733.7 0 1104181.9 835881 0 1239662.2 0 0 0 812910.3 992598.3 0 0 1151103 0 1787316.9 0 0 0 0 0 2200188.3 1134922.6 0 0 655354.4 0 0 0 0 1011920.2 1812586.9 2577610.2 1051790.6 1085922.4 0 0 0 0 1079178.8 0 1179052.1 1458106.2 1675301.7 0 0 901450.3 1312384 1732216.7 1236584.2 0 2534044.2 852065.9 628287.9 0 1057324.3 0 0 0 3055345 0 1136892.2 834426.8 1196697.3 1375416.9 1414652.2 2706312.6 1549638 1563636.5 0 1084273 0 908477.8 0 1256681.1 0 0 0 0 964662.9 1100228.3 0 0 716630.5 1231981.4 1053938.1 1289788.5 901451.9 824460.1 1379121.8 1678860.9 1058500.3 0 2124781.4 0 0 1316970.9 1520393.2 1548167.4 1824692.8 0 0 747256.2 1196646.8 0 0 0 1044084.1 2019175.5 0 596667.6 1338134.1 799134.4 703352.5 1411072.3 3217651.2 0 744635.2 631254.8 0 0 0 1297095.5 892005.4 1564330.4 0 1441033.2 0 852924.9 0 891368.7 1181687.6 0 1951935.6 1404832.1 1383487.4 1280851.7 0 1007574.4 1566836.9 1113025.6 1596031.6 1238800.1 1657085.4 1488249.3 0 923116.6 1485208.6 1617154.1 1000319.2 837972.5 0 0 1096589 0 829463.4 922092.6 0 0 0 1645614.7 1418707.9 1306454 2682986.1 1083492.9 1405235.9 1826605.9 681885.1 1477274.6 1219057.7 0 1463428 3121997.7 1053849.2 0 0 0 0 0 1203870.4 0 1287019.7 0 1168159.1 1586101.7 0 965220.8 1222160 846904.8 0 1198364.9 1251986.9 1151294 1076273.6 1093407.9 0 1187216.8 962363.3 777801.4 0 651105.6 1298346 122.5339_78.6 C10714 Maculine;13-Dioxolo(45-g)furo(23-b)quinoline 9-methoxy- M+2H Unique NA 122.5339 78.6 4 122.5386_259.6 903105.6 2700679 1919889.3 2727442.1 1457681.3 758508 1074209.9 572778.6 865291.3 774166.9 1283129.1 1650515.8 2419952.9 1005962.5 1834757.2 762205.2 1042885.1 0 0 1752597.4 1694829.2 1249206.8 1054371.1 843085.9 1018405.5 0 669361.9 1115125.2 754759.7 682137.5 942502.1 1455090 1909431.6 1886738.2 1580101.6 1059016 2356997.1 1014992.3 987825.8 1729736.5 1728476.8 1556851.9 1624060.7 1099759 2239005.3 1777840.6 2134171.8 1470480.7 1010714.9 0 2157915.1 1915720.3 0 1315131.2 1479271 733262.5 0 656489.6 666063.9 0 1442997.1 0 928783.6 743378.7 0 1826866.5 1748976.3 1825027.4 818633.2 1498459.2 0 1351979.7 767414 1379813 987868.6 2667644.9 2520224.2 2135702.2 1183849.7 2399096.2 2236648.8 0 986215.4 851717.8 1486959.8 1671901.3 1216516.9 1946006 2644252.4 1552964.5 1028895.1 1862075.2 1851182.5 879492.7 1433385.9 712598.8 1272663 749364.6 1962461.4 0 1112315.3 2014277.7 2214766.1 1727290.6 1471269.9 2456044.2 0 1764710.5 785618.9 737982.1 787158.5 0 1681410.5 856253.3 681599.9 1613523.2 1932441.6 2324894.4 1931583.2 936526.3 2027687.3 2192098.2 1120914.6 1553989.8 781123.9 1989232.3 1113013.8 668549.5 645889.5 465826.2 817431.5 751203.9 2126274.3 2208096.9 1211960.5 1273510.3 973767.6 1871476.3 1657275.8 1748529.8 886951.3 1750492.4 1416753.1 1047172.4 1515645.6 945340.9 1190419.7 1424287.5 2032902.2 0 1053909.8 1761808.2 1197626.3 1221226.8 828989.7 0 2742861.5 867760 1571132.7 607247.8 879140.5 1190909.1 1773506.9 2078635.1 0 962286.8 633283.2 893907.4 2048347.9 925439.4 1100326.5 2182457.5 0 2740330.7 1763505.9 750298.2 1756476.2 2156548.4 1364178.3 1495238.6 990876.4 1820963.1 1998911.1 1738273.4 2189038.9 1188823 2053021.6 819217.1 1704070.8 0 1016951.2 737662.3 1588614.7 842713.3 577752.6 1039931.1 1920547.9 1531654.7 1615637.3 2033615.2 663182.2 1864370.7 994463.6 1299984.7 1938966.1 2033507.6 1818729 375194.9 1725053.8 1652191.5 1635391.2 2913754.9 1839254.1 2115635.5 1257148.7 601333.6 981487.5 1279154.7 741183.9 1368228.7 1375497.4 0 989084.5 0 1588256.6 1456824.1 683678.8 937981.8 970545.6 1727325.3 1056079.2 1044259.9 2613756.2 1147765.4 1027984.4 2187890.1 1909205.9 990375.1 1589828.5 1087413.6 1961048.3 1663051.8 1494998.7 689571.4 1456169.6 1988417 595733.1 122.5386_259.6 C12248 5-Hydroxy-2-oxo-4-ureido-25-dihydro-1H-imidazole-5-carboxylate;2-Oxo-4-hydroxy-4-carboxy-5-ureidoimidazoline M+ACN+2H Unique InChIKey=WHKYNCPIXMNTRQ-UHFFFAOYSA-N 122.5386 259.6 4 122.5471_230.7 2369766406 1336855409 1048695379 1036932803 536061759.9 0 524536997.5 496426866.6 744393433.3 177096523.8 575817291.8 806454833.8 136929970.4 0 560331641.2 172530916.5 405298847.2 0 591851690.1 556096557.1 607792812.8 803364982.3 616763530.9 797695849.3 583248947 1217572421 1141676510 610039792.9 0 558455776.6 432985454.4 616340706.9 495643374.9 859640745.5 416438887.2 872910118 883286747.3 880698767.6 0 768954512.5 0 368324436.8 803786717.9 819964101.5 627754213.8 537889278.7 634260509.4 601476139.9 1061175924 1062875921 920559556.6 0 0 0 1132659336 735741258.2 928719367.9 1218291337 1218043191 882730933.7 859563593 844027856.7 1211726897 1238423998 497918683.8 1121898704 0 689096326.9 1161594620 498120454.5 1180289877 1206632296 438971138.9 380431173.1 580217564.3 0 795455966.7 334273606 86698208 773291114.6 802154957.6 814302759 489993866.1 160506518.3 844828722.2 91110301.2 666492855.7 800963293 505151085.3 875188515.7 873153021.4 529841605.7 939847487.6 446722548.8 226716315.1 226424472.5 529077008.5 499753510.2 0 124404738 0 582683573.7 0 1292971708 610547766.2 551595723.9 194142456.2 305863849.6 342036909.8 553695652.6 251598464.1 436734441.8 408724544.3 429039574.6 285134447.9 566271578 355676350.2 348877377.4 402557223 419329925.4 397311141.5 372520064.3 386497386.2 244761311.1 409776018.5 875748186.2 1168071034 625176004.1 1405826405 999418571.5 485861077.8 973894889.4 926432084.8 676222006.2 932893933.1 670478170.2 685783387.2 972086522 878845839.4 1246577660 960644047.1 961353992.3 1264777137 1358762215 488327893.6 1252678901 636097673.6 0 121440888.5 880468941.7 975835554.1 1398347841 552196224.9 929941001.2 178906535.2 911561291.3 995981986 586013882.9 946888338.7 1018218756 1075030044 1262247413 735983802.4 1325254610 1473406568 988512539.7 528146863.1 1014987823 578854675.2 608346727.3 767239740.5 220180335.4 758363439.1 0 802233346.7 266065827.9 210026768.9 583579001 299549951 154007449.3 478990868.2 337725239.9 160015005.9 544064633.9 664745113.3 246752490.2 480276431.1 964459821.9 802974695.6 355538022.6 662910697.5 868325429.3 618364906.7 282552214 553897062.4 615292560.2 1092955033 69566700.6 0 131492754.7 1120615216 0 0 591823853 0 602016725.9 0 1196466525 314717275.5 263224554.9 0 946767020.5 558688162.8 778515696.5 1076789688 1034769477 805808100.8 0 902368473.4 786580819.3 0 1052740308 0 0 0 0 764733931.4 612132990.6 324967982.8 74082097.7 316805157.9 740978054.5 1152941754 883628318 872552183.7 1523437985 678370999.8 403633995.4 79587294.3 624766934.4 621705224.7 322439377.4 220488670.9 0 0 580463935.8 735024119.5 122.5471_230.7 C15045 4-Chloro-2-(4-Pyridinyl)-1-butenylphenol;4-1-(4-Chlorophenyl)methylenepropylpyridine M+2H Unique NA 122.5471 230.7 4 122.5556_260.1 1984268.4 3176783.3 1949312.3 1183307.8 1562200.3 905210.7 1671422.3 1188600.5 1149087.9 847255.8 1164651.8 2259370.1 873868.9 692864.7 1346741.1 2336778.1 1110574 0 0 958199.8 1748858.8 947511.5 1391888.4 1081037.3 1600938.1 1031743.5 1081552.7 1173269 836534.4 1525215.2 798233.7 957052.5 3001065.2 911365 2038845.9 805700.6 1741992 721468.4 2107620.7 0 1975523.1 1848481.4 1193997.5 1462589.7 1488584.5 2120848.9 1113547.8 1263563.7 1660269 0 2005152.2 1228497.2 1010977.7 994286.7 1219953.5 2268275.7 984472 932608.5 0 0 619136.5 0 1856547.9 987607.4 0 1799418.8 2140592.7 827171.2 799648 1491250.9 0 1934676.6 1911822.4 2753166 806348.9 2161152.5 2014849 2092952.2 654831 1243627.4 727858.4 834401 2218954.3 1208453.7 1736347.9 1068653.5 2860695 1127969.8 1001056.8 1628858.9 0 985102.9 1869591 1872901.3 1209237.7 1165569.4 2051301.6 1886024.9 1293259.1 0 2077945.1 1257105.2 1627008.1 887482.1 759943.3 1279114.6 0 1643796.8 2298989.9 1372139.5 1560961.9 0 1771736.5 1183511.7 2000250.6 1571679.4 1658984.1 711981.1 1724523.7 1782136.8 799299.3 1700302.7 1332005.6 1369983.2 1057707 360201.6 1145146.9 638858.8 659131.8 1663744.4 979428.9 1289140.4 1368125.4 1630685.2 2998301.2 2277983.4 1944839.4 1356496.2 1350546.1 2126257.5 1229612.2 1298986 1695032.2 0 981507.7 976015.9 1493999.1 3009134.2 1512501.5 0 2161463 0 756244.7 683579.9 1809937.4 0 1942440.5 2040831.4 2332427 2099057 705981.1 654702 1763825.7 1521838.2 0 1566750.8 0 697232 1808418.3 722435.3 1990985.6 908438.3 0 1424869.2 0 1256793.3 1083801 1381981.6 904033.7 910990.5 1857575.8 2440124 2048539.1 837263.8 535171.4 2129260 835387.9 2386791.6 1861066.4 0 1905998 1747284.7 1620834.5 2272813.2 1725466.1 1413701.2 1477178.3 1861572.5 1126130.7 1977837.2 3220132.3 1741291.1 768074.5 1083315.3 868982.8 549379.9 1960934.9 1099460.2 2341609.2 787076.3 2548000.3 1179742.5 1437148.3 1680076.3 2123654.1 879693.2 683474.7 636133.7 1773791 1399574.3 1402338.4 1255763.1 1395463.5 0 1575858 1796416.3 1105788.4 897829.7 980160.8 1728192.4 1887706.2 0 1048688.8 1351407.8 1758576 1174499.3 1435881.7 2015801.7 2308900.7 1241304.6 1400084.8 1464124.6 1964479.7 970863.9 1460351.4 2508167.8 1429369.1 122.5556_260.1 C12839 Piperazine phosphate M+ACN+2H Unique NA 122.5556 260.1 4 122.5718_287.7 3792436.1 3594995.3 3267314.5 3413901 2643632.9 2233045.1 2588490.9 2875448.6 1893086.9 2247330.5 1591436.8 2417140.7 2582805.9 1912198.9 2369304.6 1908669.8 2537633.4 1912838.9 1727854.1 2322865.9 2217439.5 2114625.1 2603502.4 2015219.3 2311991.3 2972084 3316400.2 1548170.8 1905431.4 2390037.4 2488602.6 1498422.1 2537189 2069977.5 2017261.5 1872201.1 2415345.6 2137325.9 1850378.2 2142295.8 2315964.2 2074107.1 2323783.3 2195028.9 2658971.7 2860242.9 2379915.5 2337130.7 2909661.3 3021643.9 2232980.4 1766829 2226692.2 2977645.3 2679375 2841047.7 3086686.7 3226093.5 2023694.2 1862476 1634013.4 0 2669899.6 2894947.3 2065287.5 2306256.1 3017757.1 1439569.8 2999453.8 2803634 1672579.2 2702064 1437983.3 1548417.7 2115717.4 2527943.1 2574041.1 2302695.9 2455363.2 2325344.5 2584946.6 0 2445890.4 2871641.2 2717320.8 2781265.2 1493332.6 2074463.8 2449364.6 2798119.9 2358256.9 2780009.2 2272788.1 2119472.7 1720952.7 2827234.8 2515318.5 2203683.4 2008911.3 0 2313716.3 2580174.4 2272070.9 3280788.6 1925517 2547646.1 2382768.5 2665335.7 2737532.1 2868227.9 2194343.3 2298395.4 1239281.6 2832218.6 1803044.7 2466791.8 2702680.8 2793180 2658896.8 1595843.1 2183139.6 1697161.8 2974049.7 2020990.1 1842781.9 2846825.5 2080083 2193074.2 1920477 2275713.5 3064156 2730802.6 2098567.2 2639091 2913940.8 1889595.4 1099667.8 2167390 2481306.5 2073185.1 2849209 2835032.5 2817815 3114887.7 2979163.8 3121616.8 2726750.1 2089731.9 2214589.2 1311198.8 2385722.5 3205479.2 2477626.4 3128624.5 1916508.6 2632503.4 2749225.8 2999135.8 2858406.5 2405964 2171084.9 2761693 3112402.7 3107227.8 2530869.8 2301475.6 1802483.5 2754124.7 2287401.4 2639211 2728865.1 2913966.6 1734475.1 2302420.1 2518774.5 2646384.9 2874964.5 1533201 1666244.3 2353311.5 2073108.2 2486065.3 1822278.8 2353702.9 2297880.5 2127873.3 2456670.6 2739531.3 2473144.6 1029586.3 2025325.8 2894919.2 2584904.6 2602303.9 2339918.1 2411947.4 2789358.3 1801034.4 1351756.4 2821555.2 2673037.5 3082321.4 2456263.8 2812121.4 2803288.8 2843236.5 2963773.9 2417426.7 2365853.4 2773095.4 2650825.4 1946578 2003151.4 2254415.9 2312045.8 2835422.9 2881727 3305101.4 3065109.6 3164948.6 2928633.6 2798765.4 2408017.2 2535335.1 2384165.4 977804.2 2146910.5 1920372.5 1982614 2337578.1 1972421.8 1898940.4 1991458.3 2219045.8 1632778.2 2188024.1 2381952.4 2113155.8 2208657.7 2173824.1 2636302.3 1651072.5 2034752.1 2113791.3 2145563.1 1866999 1477851.2 122.5718_287.7 - - - - - 122.5718 287.7 4 122.9241_51 180284774.7 407801053.6 471648442.8 452422452.2 116141440.4 190076112.5 217255070.5 183374628.8 191314117.3 178792944.9 224307773.1 184552223 165802571.2 117479880.5 198348939.9 183852966.5 175470633.5 181274056.7 190262183.2 183659097.2 134880941.7 175694039 191403170.8 142126974.4 199476448.2 442435417.7 420584018.3 339377472.2 187469562.5 205167914.9 182126944.6 181256753.2 230754584.7 170973810 76981124.9 183399117.8 142848162.1 198246525.1 148624097.2 166823391 154440966.9 179961289.8 185525701.7 168399640.9 143834421.8 171821587.5 172143618.7 168167184.7 425242550.8 421461362.5 351086480.3 363123897.2 396043928.7 400699793.3 194296780.6 202368281.2 190984161.8 202521213.9 176132753.4 188896649.6 204834601.7 199620370.4 235416401.3 168980836.9 182019019.4 152615215.8 195908806.1 200005708 124360941.8 203542637 186400604 162949876 190553961 176214729.7 454217543.4 404282469.3 156405152.8 200014469.6 118323752.9 113252740 189128242.4 102109754.4 74530269.9 158642163.2 159195610.9 165190218.6 170274024 144207425.5 173403267.3 269935706.9 137120788.2 167712499.4 355539450.2 150569148.6 181850020.2 160658237.4 219320526.2 466189843.6 423790040.6 325238261 414698536.8 430541401.1 412508133.7 193494505.1 195841987.9 197417451.7 160783053.7 207698350.5 213187246.2 166932120.5 184711387.2 178822326.3 191701054.6 189272143.9 199815522.5 166752192.5 186471085.8 172617003.1 184767413.7 197698225 160199962.3 187640716.6 172455025.9 408070008.5 162090878.7 169107020.6 88975141.5 170013394.3 175276158.2 169490230.6 190492055.1 201334943.5 166623994.7 178489896 191496859.1 187552300 153955006.4 27144932 182233074.3 177526971 161118386.6 146545439.3 127110253.9 160846248.5 158155470.7 178363202.8 432943164.4 429875304.3 505095981.5 419536683.4 411654595.4 358379503 265764298.9 166829622.7 102226157.9 169912949.3 199816382.8 169488995.6 278767446 144897595.7 161051960.3 155172895.9 215275710.5 214361500.9 204518922.9 126369766.8 178866491.1 145194291.8 201222838.9 149858322.4 148806852.4 167626319.2 207217309.9 482291793 449944716.4 169119596.3 180745687.8 166983222.2 163494277.3 192650373.7 219938733.9 167399162.9 169495690.4 161993867.6 171066626.6 176984996.1 151313601 221294192 160877329.3 161739094.1 153863403.9 156272983 155399774.8 159849238.2 169499460.8 156825581.6 477410267.9 310599278.5 322663146 279404453.7 409069079.1 384345484.6 162841754.1 180329824.5 184893485.5 153448015.8 187476019.5 164790748.5 204531849.4 223790325.6 213231890.1 195922901.1 261378810.8 178447602.4 184763243.9 156844140.6 169350989.1 136348103.8 221973153.7 201483901.3 165433001.7 190563708.4 439367332.9 448589218.7 177497684.2 159545711.4 194680564 165288814.2 169535179.2 180405728.2 138103610.9 352798705.1 159354805 170840792.2 0 163174661.1 183225035.5 131830846.6 199060357.2 161297361.7 176508356.9 150605798.5 147916082.8 446058772.1 395713664.8 317650691.6 162944362.1 122.9241_51 - - - - - 122.9241 51 4 122.9777_55.6 0 0 0 0 2122565.5 0 0 1335590.1 1853492.2 0 1117162.7 0 0 0 0 0 0 0 1013663.1 0 1955980 1019063 0 0 0 0 0 3552106.2 0 0 0 2813104.6 779265.3 0 1261024.6 0 1181242.6 1009536.1 0 0 1897567 2421270.2 0 7607117.1 998782.3 3154351.2 6358491.5 0 0 0 0 0 0 0 0 0 0 0 0 0 2134296.5 1603627.9 0 2337008.6 0 0 0 0 0 2148314.2 0 0 1578492.9 0 0 0 1030880.3 0 1326241.8 0 1761180.6 0 1940717.3 0 0 0 2711485.7 0 2469258 0 0 1334608 2255056.7 0 0 0 0 0 752295 0 0 0 0 0 795202.7 0 0 0 2237155.5 0 1823132.9 2117550.4 0 0 6458264.9 0 2027609.4 0 3521690.2 267491.9 1018188.3 0 2593507.1 0 0 0 0 3044684.2 2616426.4 0 0 0 0 3376623.7 0 0 0 0 0 0 0 1473280 0 0 728041.7 0 0 0 0 0 0 0 0 0 0 0 0 0 2142376.6 0 0 0 0 0 0 1374372.1 0 0 0 0 0 2404034.3 0 0 4209039.9 0 0 2776996.5 0 3097730.4 1057963.4 942257 873796.8 0 8117038.2 0 0 0 0 1003165.5 1381066.9 1930273.6 4647474.7 0 4373945.6 0 0 0 0 0 0 0 1348043.8 0 1469012.2 1107017.3 1327272.7 0 0 0 0 783914.1 3284822.8 0 0 0 0 1373499.4 0 6826997.8 0 0 0 0 0 0 0 0 0 805528.2 0 0 0 0 0 0 0 0 0 832609.4 0 0 0 0 0 0 0 122.9777_55.6 C20300 Dimethylarsinous acid M+H Unique InChIKey=VDEGQTCMQUFPFH-UHFFFAOYSA-N 122.9777 55.6 3 123.0153_98.4 712297.2 4692912.6 4356298.3 4556788.5 1866846.2 1212183.8 1580923.8 1305143.3 1348546 1122347.4 1408373.6 1171197.8 837432.5 933998.8 1358641.5 896508.4 1129803.3 1443811.7 1118889.6 1172639.4 1314358.4 1137628.1 867938.2 1284512 886968 4954534.7 4463463.9 702021.5 1287597.3 701635 1071130.4 744070.6 1227905.9 1096128 1569061.8 926106.9 1266310.3 1010070 1235871.1 917768.6 1380635 1105167.2 1294924.4 1234453.3 1559645.9 1878412.6 1832193.9 1276667.7 2837705.4 2611485.4 5911545.7 5281699.1 5197628 5051751.6 1056613.3 1040289.8 1217162.7 1292087.3 1003085.7 1042800.3 1258221.9 1032943.5 1227266.5 1126747.7 1386231.8 1244590.8 1045967.8 949836.9 1058751.7 1313180.7 891657.9 997689.2 1228701.4 1206999.1 4734715.4 5085874.5 1153011.9 1527408.3 1245338.6 1213975.7 1180176.6 1513458.8 1646184.8 1404669.4 1039363 1147065.3 1110271.3 1088443.1 1137376.3 890358.9 1215412.7 1012508.9 830351.5 1024632.8 1383423.9 1391156.1 1268541.1 3298833.7 3518956.9 5623594.6 6078792.9 4215119.9 4441974.9 1605507.8 1497742.2 1402421.9 1556505 1240889.3 1409501.7 1620306.1 1621017.7 1759162.7 1543017.9 1448830.1 1525553 1287363.5 1250294.7 1054794.1 1175587.6 1059045.7 1229276.7 1295131.4 1127172.3 3114854.4 1393919.3 1091651.9 1424461.3 1170830.5 1161848.7 1228439.4 845424.3 1084272.2 1144954.7 1200378.6 717012.9 936531.8 958200.8 1455519.4 1000600.1 1351252 1333348.6 1165830.7 1381868.4 1097489 1375594.2 1684768.9 4578017.1 4503875.5 7082524.1 4586044.6 5525258.5 681134.2 738759.3 803725.7 809042.2 747894.2 784510.4 1307776 938312.1 1043428.3 1086236.2 1342350.5 866315.5 1020726.2 875485.3 1940608.6 1062561.4 1283362.7 1613304 1354526.1 1347212.5 1600279.4 1008831.7 5848064.4 1096212.4 1081143.9 1552410.7 1559885 1479674.1 1673754.6 1742310 1619197.9 1022075.2 1334112.9 1413021.7 1317896.6 1496455.4 1062427.1 2019740.6 1112599.8 1532633.7 1373187.5 1472912.5 1557269.8 1234794.1 1399380.5 4021333.4 2039459.3 5701035.7 5957691.8 3910010.1 3588640.1 1508864.3 1042757 1630486.9 1670892.9 1215164.5 1402221 1469852.4 1100033.2 1718688.6 1508288.6 383379.8 1389897.2 1493786.5 1508519.2 1642003.6 1928424.1 1167051.7 1680702 1697352.8 1700906.8 6325892.7 5705636.3 1588571.6 1454812.6 1349306.3 1269719.4 1019385.8 1101993.4 1154593.8 616674.6 989396.8 1017517 856484.5 726266.6 1084581.1 1404391.7 945442.8 742909.8 726745 714725.1 1038987.3 2147458.6 1775437.9 2650344.2 884035.8 123.0153_98.4 C02625;C05146;C06602;C07096;C14462 24-Dichlorophenol;Hydantoin;Glycolylurea;25-Dichlorophenol;25-DCP;26-Dichlorophenol;34-Dichlorophenol M+2ACN+2H;M+Na;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H Multiple InChIKey=HFZWRUODUSTPEG-UHFFFAOYSA-N;NA;InChIKey=RANCECPPZPIPNO-UHFFFAOYSA-N;NA;NA 123.0153 98.4 4;4;4;4;4 123.0204_201.7 11529228.8 4371738.3 6201629 5802870.1 10115666.7 3530874.3 3256852.4 2330508.2 2864937.2 3656528.8 4122803 3999909 3753081.4 3558507.8 3451284.3 3127000.1 3727164 2812132.3 3657929.5 3190081.3 3704545.3 3726399.3 3339220.1 4128886.2 3861419.7 4346636.8 4536572.5 4797742.1 5077264.7 4458090 3435854.6 2704292.5 3534342.5 3104178.2 3403023.1 3666111.6 3222170.6 3555147.1 2092695.9 2678999.1 6314520.4 2827922 3315922.2 9846177.5 8724803.4 8662826.7 9710520.1 5219636.8 3549961.1 3056302 11728792.2 12038822.2 11049134 10332464.6 4076425.5 3445467.2 3563209.3 4336724.8 4049802.2 6384727.2 4259396.6 5964798.1 8245757 3466794.4 4177221.7 6609960.9 5155335.3 6651439.9 9457397.9 7666147.8 3259011.7 2494349.1 5202628.5 4868470.1 6841321.1 6707194.6 5130941.2 8195779.5 5198438.9 5520060.9 7061239 8890082.2 8454970.6 4607663.8 3590860.2 3833212.4 2988303.7 4064867.9 4770075.2 2348036.2 3414434.7 3529908.8 1326743.3 3168284.8 4095671.4 4153461.1 2845730 3034045.2 2954560.2 5871866.7 6086184.2 3328603.3 2985073.6 2389119.9 3829590.1 3627553.7 5517355.2 4918505.5 4284688.7 5226554 5560849.4 4932317.6 3216059.5 4101130.3 7356929.9 6524294.9 5672719.1 4158716.6 2874615.6 2434976.6 3100634.7 5196374.4 2135493.5 4485738.7 4029480.8 3967768.4 6558350.2 3371130.8 3722682.5 3886733.7 4544673.4 5412511.2 4070162.6 3938612.4 4873164.1 1880286 1783903.9 0 1948552.6 10573515 3432352.7 1897333.4 4767143.7 2330730.5 2462601.3 1772499 5714826.8 5669966.4 14872767.8 10495087.3 11708586.5 684474.5 1739580 2484766.5 6941827.9 803993.5 1908374.8 3072160.6 2378255.4 4905881.4 3571036.4 3302286.6 4310811.8 1815957.6 1918023.8 5094107.3 5549280.3 2523864 2800622.5 4513345.9 5361586.3 4041819 3470610.1 5961312.4 560530.4 5834291.8 9602679.9 4813640.5 3248030.1 7871061.6 8862453.4 5518224.5 3891438.7 5398954.6 5565719.4 5374279.8 5046315.8 4297981.8 6619783.1 6705474.1 5416469.5 6954210.7 6400026.4 4458463.7 3177319.7 5650035.1 3819580.2 2633259.6 5148080.8 9332292.1 5389425.4 5270754.3 6435643.4 2655845 6298559.8 6008363.5 7060960.3 5153312.8 6689942 12003735.1 7464143.1 5369003.8 5523507.8 6758819.1 5936615.1 8099612.9 4036876.7 3524549.2 5534157.2 4038803.8 7657982.6 4187246.2 5844878 6465318.1 6645042.6 3165140.7 7810886.3 4275446 2661639.1 4343609.3 1533405.8 1501739.3 3204109.2 2645085.4 0 3918589.2 2041140.6 2957345.5 4182734.8 2889309.4 2275896.8 838142.8 2791387.2 1648085.1 1580475.3 3619808.3 4500028 123.0204_201.7 C00337;C03703;C10600;C17206 (S)-Dihydroorotate;(S)-45-Dihydroorotate;L-Dihydroorotate;L-Dihydroorotic acid;Dihydro-L-orotic acid;L-5-Carboxymethylhydantoin;Ibotenic acid;Uracil 5-carbaldehyde;5-Formyluracil M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-H2O Multiple InChIKey=UFIVEPVSAGBUSI-UHFFFAOYSA-N;NA;NA;NA 123.0204 201.7 4;4;4;4 123.0247_203.3 506861.9 0 0 0 499487.7 0 0 0 0 0 0 840473.7 2267475.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 656021.3 0 0 0 0 0 0 0 0 0 0 0 1740264.5 436352.7 0 0 532557.8 877998.6 710195.8 823330.4 436231.6 0 0 503437.1 1648212.9 0 0 442297.4 0 0 753043.4 676315.4 612007.5 1106567.2 692914.6 635227.4 0 0 582266.6 746158.6 628963.9 952066.7 893215.4 0 964952.2 597196 761188 0 0 0 1055084.1 809354.2 846356.8 499764.1 922487.7 1054651.5 1244657.2 0 0 0 474579.8 917090.1 0 0 196570.5 0 417875.4 0 1363533.7 0 0 0 0 0 0 0 0 0 2728795.7 0 480296.2 0 591074.8 0 674476.3 0 0 0 671680.9 0 938825.1 0 0 0 0 0 0 0 0 0 0 0 493173.7 0 0 1903959.1 0 546387.3 0 0 1285123.5 0 0 0 0 0 0 0 0 0 0 0 0 968286.3 0 0 0 593389 0 0 0 0 590523.6 1236199.6 2727071.2 0 0 0 0 0 1331915.4 0 0 680228.4 0 0 0 0 0 614107.7 0 0 0 0 0 0 0 0 0 0 0 779455 0 424746.4 409121.9 0 0 0 0 0 0 0 0 0 0 0 0 581939.7 0 0 636437.6 0 506133.5 0 0 0 492085.8 0 599538.5 772742.7 0 695872.6 732738.9 424167.9 0 832252.7 0 0 0 0 0 0 0 0 0 2560657 0 0 0 0 0 664238.1 0 0 0 2283277.7 0 0 0 0 123.0247_203.3 C02359;C02364;C02371;C02617;C14783 2-Fluorobenzoate;2-Fluorobenzoic acid;3-Fluorobenzoate;3-Fluorobenzoic acid;4-Fluorobenzoate;4-Fluorobenzoic acid;14-Naphthoquinone;14-Naphthalenedione;12-Naphthoquinone;12-Naphthalenedione M+H-H2O;M+H-H2O;M+H-H2O;M+H-2H2O;M+H-2H2O Multiple NA;NA;NA;NA;NA 123.0247 203.3 4;4;4;4;4 123.0304_202.1 5423373.9 2989319 3111016.7 3236626.2 4968831.8 2363950.4 2376348.8 2056907 2072951.3 2225790.6 2243182.2 2581117.7 3055682.7 2406089.9 2239187.7 2149347.2 2582150.1 2290498.2 1966120.5 2888971.9 2547540.5 2648089.9 2790249.7 2307775.9 2898248.1 2313414.3 2455171.5 2915239.4 3846135.1 2432825.7 2524946 2258382.1 1864597.7 2064576.7 2243193.8 2005989.9 1708869.8 2342845 1622514.4 2206298.8 3239408.4 1844714.1 2123355.8 2935893.7 4727287.2 5609695.6 6494926.9 4807784.4 1990594.3 1901276.4 8924448.7 6283427.1 5284241.7 5185102.1 2119778 2486902.7 2577125.2 1886972.1 4183112.1 4107955.9 3293320.9 3334241.5 3705003.9 2777549 3251879.5 4679186.5 3728592.5 4346039.9 4389192.1 5596625 1563754.2 1870239.8 3587715.9 3097639.6 3692116.4 3370347.5 3110966.1 5567299.4 2421902.2 4051985 4019449.7 6549593.3 6063305.5 2829371.9 2518586.7 2619721.1 1979124.3 2768290.5 3002289.3 1419099.3 2270180.1 2829304.9 1117895.2 2138416.2 2350237 2632933.5 1969130.4 1437154 1512382.2 3105403.6 3161380.2 1814151.8 1502669.3 1630279.4 3004600.7 2674174.1 3781608.3 3305245.1 2681045.7 3868757.6 3604929.2 3109881.8 2447280.1 3133452.1 5226464.6 3721872.4 2907827.2 2033169.8 2008766.6 1720314.6 1823594.7 2437835.3 1679894.8 2453250.8 2854061.6 2397627.6 5031574.6 2417932.9 1853254.9 2817263.6 2543654.2 2541479.2 2900510.4 2319901.7 2819955.2 833878.9 1435662.3 0 1109788.5 6197291.2 2392498 1508200.7 3237167.2 1834166.7 1911875.4 1388903.9 3286677.4 3156891.1 8049333.8 4989469.6 5609337.9 781864.7 1325376 1616713.7 4224455.8 800802.9 1204770.3 1878627.6 1563537.7 3405833.7 2470980.2 2444867.7 2212332.4 1241842.6 1060948.5 3184643.9 2864473.7 3622152.2 1240073.9 2796782.9 3290420.4 1070358.7 2251709.7 3333057.6 714649 2962798.4 4298714.8 3526442.8 2437501.6 5023859.1 4353573.3 3330715.2 2389709.3 3775628.4 3633462.6 3470273.9 3252140.7 2728780.4 7209566.4 3923400.5 3244807.7 4596450.6 3940734.1 3196173.1 2118123.5 3507463.4 2237384.7 1413557.2 2863676.5 4508695 2796007.6 2299552.1 4699556.8 1523250.7 4156651.5 4085005.2 4792043.9 3572042.5 4374705.5 5599108.9 4566115.2 3652122.3 3871172.2 4713692.5 4545661.4 5683977 3359986.7 2552379.2 3008733.6 2643732.4 4562264 3222097.5 2594280.6 3029200.2 4411529.7 2673185.4 3576557.3 3000109.5 1892487.4 2901588.5 1490316.6 1666902.6 1752817.2 1790393.4 0 2487991.4 1280103.5 2321444.1 1704077.1 1840617.7 1531455.9 764442.2 2037052.3 712186.6 848524.9 1977178.1 2155586.5 123.0304_202.1 C01551;C02348;C02350;C03287;C03734;C05765;C16391 Allantoin;5-Ureidohydantoin;Glyoxyldiureide;(R)(-)-Allantoin;(R)-Allantoin;(S)-Allantoin;(S)()-Allantoin;L-Glutamyl 5-phosphate;L-Glutamate 5-phosphate;alpha-D-Glutamyl phosphate;L-Glutamyl 1-phosphate;alpha-L-Glutamyl phosphate;Trinitrotoluene;246-Trinitrotoluene M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H+NH4;M+H+NH4;M+H+NH4;M+H+NH4 Multiple InChIKey=POJWUDADGALRAB-UHFFFAOYSA-N;NA;NA;InChIKey=PJRXVIJAERNUIP-VKHMYHEASA-N;NA;NA;NA 123.0304 202.1 4;4;4;4;4;4;4 123.0316_100.1 3534540.3 8193940.5 4365140.5 2901550.9 1673342.4 811480.7 3308759.9 952655.5 1337375 646252 0 1067252.8 1228392.1 1335584.5 1426922.1 0 1006800.2 1088646.9 1057598.8 994123.8 0 1168881.1 1354887.1 1361317.1 660818 4591881.2 4089282.2 560104.5 1267928.8 0 0 1050672.8 1185550.6 1090311.3 1605736.7 1290504.7 1367464.5 1142941.3 1207745.5 0 1205880.5 968556.8 1387444.4 1293153.9 1197034.8 1418874.5 1601394.1 892454.1 2405412.6 2254656.9 3929169.8 5638240.7 5123826.8 5004357.4 857979.7 1057479.6 1200607.2 1057584.7 935011.8 898241.3 993787.3 876814.8 1143039 1091844.3 1543389.8 993798.3 905716.9 0 0 1061318.8 0 1005225.5 1107279.8 1287370.2 5358852 5734905.6 1276622.1 1745254.2 1411537.1 1498582.4 1330101.2 1761185.8 2161340.7 1709053.7 1374079.5 1145531.8 1185470.8 1300882 1096464.5 897906.1 1207660.2 1009537.2 852532 938438.2 1349662.8 1579958.6 1362568.9 3816105.9 3900867.3 5336558 6819236.5 4653877.6 4370620.6 1516526.1 1511346.1 1591441.4 1597574 1117909.4 1268883.9 1491821.1 1713156.9 1732154 1434827 1246610.8 1464882 1070800.1 1082924.7 1094762.5 1293049.6 1224521.5 1274091.4 1128803.6 1097880.6 2091350 1260989 910706 1398272.6 1403357.8 1351224.7 1707897.7 958169.1 772150.8 1652869.8 1075601.2 788218.2 981147.6 1527870.9 1075744.3 1361612.2 1429540.9 1700289.4 879767.1 1660631.9 1238190.9 1201256.6 2148793.5 3941041.2 4438907.4 8143936.1 4673501.9 5891189.8 983673.7 1080439.3 900177.7 544414.6 1024059.6 704859.9 1160813.7 1285961.4 687800.2 1290879.3 1438572.6 797289.6 679465.9 898921 3444525.9 1003447.9 533454.7 1578565.2 1352026.9 911133 1993014.9 1205034.1 6823500.6 1233783.5 513217.5 1221745.4 2145990.5 1825088 1693977.6 1501964.4 1767195.9 1008848.9 1438815.6 969083.1 1414487.1 1611802.4 1196708.1 2843089.9 1626121.8 1466419.7 1478184.7 1853036 1764997.2 1288434.3 1915074.9 4017372.5 2300441.9 5359312.3 4798221 3963465.3 2865752.9 1702290.1 1447738.5 1693501.8 1631258 1320932 1681816.6 2009305.8 1236323.8 1660844.6 612169.8 902634.7 890329.4 983886 1213729 2234482.4 1275162.4 902682.1 1138328.9 2153724 1378839.8 7279539.4 6772358 1777446.6 1808876.9 1670417.3 1043027.6 882902.7 1993064.9 825681.9 610715.9 1408512.2 1048793.1 2474499.7 1070573.2 1051299.9 1443116.6 878717.8 837342.8 460788.8 612526.8 898034.5 2732095.5 2464668.9 3635197.2 942172.1 123.0316_100.1 C01551;C02348;C02350 Allantoin;5-Ureidohydantoin;Glyoxyldiureide;(R)(-)-Allantoin;(R)-Allantoin;(S)-Allantoin;(S)()-Allantoin M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple InChIKey=POJWUDADGALRAB-UHFFFAOYSA-N;NA;NA 123.0316 100.1 4;4;4 123.0403_100.9 263264991.6 1531627111 1324149903 1355098786 530099568.6 379562642.9 451078885.3 367546941 465723119.3 412891847.9 441692161.3 401776957.6 265075201.6 351309064.5 446548787.6 336842385.1 411585739.2 486578113.7 400185891.4 400126765.7 472487660.8 414171406.2 327688070.4 451771231.1 375989147.1 1584644137 1573323672 298828248.1 524949200 375323646.3 420408609.7 359055539.4 487851812.2 448718559.8 588413613.9 429922898.2 503447680.1 439427848.1 457557934.2 341735852.8 456221430.6 414156797.1 470532152.7 461919418.2 583436151.7 622748133.6 642862432.6 465370589.3 1027559532 1015782689 2137015397 1776079555 1810908897 1850294879 388275804.7 385652261.2 455695300 474621936.9 374989580.7 401565894.6 468769803.6 409683329.4 463772928.9 416231925.2 528426676.1 454905612.8 397684144.2 373785927.6 419443164.9 526234227 351074655 376710242.1 435764341.3 463610000.2 1615465203 1779377061 431987658.4 562475988.3 481541047.4 461988715.3 434208194.2 553751583.9 595117451.8 542796353.4 407316810 433644460 418973741.4 437009261.5 424553713.6 350014529.1 458733068.4 396577388 308789500.3 383595950.4 487395841.7 501675432.5 462909058.3 1084591964 1027446641 1675169208 2072981523 1559986770 1339320629 517932725.2 487002482.8 476031190 487594785.1 398407384.4 439423781.6 480722984.4 507429201.5 572529116.9 512634880.2 449553728.3 500422071.7 420449566.2 412113236.4 372286385.9 401288172.5 372049876.4 442716356.6 488926473.9 425274978.6 972636646.2 508077374.4 405716569.5 474822963.7 470358593.4 433593723.5 458940022.8 312619654.7 399666632.1 433455853.2 490247047.3 307053616.7 377126696 426138251.4 499888182 400914118.7 497792862.6 477880085.7 400630998.9 489336737.8 368616702.9 471787450 597423861.7 1473111107 1444662460 2279335635 1559753688 1950645611 227071311.3 260685961 281558585.5 345329869 239829962.3 280146563 460248977.5 315072230.8 346557245.5 384366481.5 468446295 334804307.1 387299905.5 315143228.3 700668534.9 378526634.3 399065605 602159188.4 472325875.6 480701813.3 586186355.8 427663967.4 1875439798 441833916 456125568.3 550636127.6 549911569.3 514212294.2 582831779.9 601984572.2 568818012.2 402283641.5 508231686.4 501836870.1 480900319.6 554513535.9 430610236.2 701013081.5 435051378.6 522159551 546781332.3 460522150 552830444.5 485564259.5 558582839.1 1231577640 646030624 1834456604 2002226705 1182151169 1191215512 527421545.5 364820604.6 518833898.5 571732037.2 394930202.1 407591949.6 493196260 382024019.5 475072176.9 531950596.3 142271316.2 444435962.1 466293012.5 562138110.2 515317640 490297550.9 329963008.2 446722930.8 488348766.2 501768504.4 2098430951 1912783652 585334444.9 565798231.6 504817081 467367350.5 408200673.6 454906928.5 499017389 268789080.3 397444671.7 377446433.3 357875328.3 346387209.1 534680645.3 612625562.3 437327023.6 386092040.3 338416261.6 299446616.8 481978944.2 825409955.3 731134793.3 936282305 397984115.1 123.0403_100.9 C01563;C19275 Carbamate;Carbamic acid;Aminoformic acid;Nitromethane 2M+H;2M+H Multiple InChIKey=KXDHJXZQYSOELW-UHFFFAOYSA-N;NA 123.0403 100.9 4;4 123.0448_242.9 3764609.2 3198279.4 3770862.9 5733149.4 4156528.9 4524612.5 3441173.3 3804510.7 7983063.8 3799627.1 9214168.1 4254153.7 5939406.1 3604336.3 3250635.4 5423068.9 4746552.8 3620320 0 3970336.5 4139931 0 3044245 2648370.4 2720414.4 3095173 3976542.5 12955403.6 4607025.4 7604467.5 9686008.2 2648055.8 4313389.1 2549263.5 3382897 5373829.3 3728711.7 5160074.1 3417057.4 5071358.3 5778328.8 4381591.7 11891571.4 9433597.6 16964264.5 3502654.5 14185940.2 2339688.1 8721461.3 3141650.6 11131683.9 7266451 14762935.1 4738986.6 8006578.1 1649315.3 9603037 5805536.6 2281479.9 7759200 4280738.6 2763542.1 3929541.3 8749960.1 9320831.5 5212052.2 11672290.9 4817734.7 3613611.2 9388576.2 2084955.4 4850486.3 2777956.7 4073934.8 6634152.2 8500087.6 3590882.3 5937938.4 10578101.6 3153983.5 1530053.5 3750902 4980793 4009356 6112249.8 9450515 2343111.1 5122488 4973119.5 3192345.7 2707903.3 1192021.7 7796652.2 721278.2 7241643.3 8135672.2 2985967.2 7712790.5 14745945.3 1713553.2 7667778.9 2168800 0 4406441 4914747.1 9063987.6 3910456.9 7156234.8 6924521 8525379.1 6134370.4 4609309.1 4706966.3 7455934.2 7096724.1 12438733.2 4421892.7 5270880.9 2710706.8 7113309.8 5093600.3 5172265.3 7259225.8 2848187 4531346.8 3517665.3 2821723.8 0 3871907 13195639 6417783.4 16526161.8 2321066 7592443.9 12304463.7 2286979.6 4416523.7 1980144.5 4067321.2 4774043.3 4751462 2481869 3421973.5 2806056.3 1654834 3051221.1 4443586.3 2268090.4 2064471.4 8813379.2 4046974.4 3191616.5 4066452.2 2816745.9 7234905.3 4970955.4 3561977.5 5893363 4668515.4 14130436.1 2023772.6 3402242.1 2953022.1 6580684.8 5862743.6 3749523.5 3135370.1 5336225.1 9016859.7 2563000.7 2279518.9 7501738.5 1377244.9 3863763.5 3347883 9542330.6 5310191.4 3301322.5 2287222.6 6298587.8 4868600.4 8584212.9 6918176.3 5345993.9 4977135.9 4763947.4 5303291 3845420.3 7001775.5 2944851.1 9950658.6 3972657.2 3782735.3 12643880 8355319.6 1886257.1 16812106.3 1447276 4827146.3 3553438.6 12348869.1 4004812.3 9009915.4 3503604.1 6091884 8272214 5835161.6 1127890.4 3564079 5078056.5 8198853.8 1391154.5 12024069.5 1872263.8 5616686.6 3785009.3 4973746.5 1793743.8 6070748.2 5727928.6 5489869.8 2401692.8 7941745.4 10820991.4 3947331.2 10507493.1 2165316.1 9993304 5017049.7 2711577.6 2025200.5 4118093.1 10085195.5 3856828.9 4271125.1 13260850.8 5220341.5 5478024.6 4050587.4 6522814.7 4100790.1 13045013.6 2349626.2 4346149.5 2066795 2424574.8 4388695.6 123.0448_242.9 C00180;C00539;C00633;C03067;C06202;C15474 Benzoate;Benzoic acid;Benzenecarboxylic acid;Phenylformic acid;Dracylic acid;Aromatic acid;Aromatic carboxylic acid;4-Hydroxybenzaldehyde;p-Hydroxybenzaldehyde;3-Hydroxybenzaldehyde;Salicylaldehyde;o-Hydroxybenzaldehyde;2-Hydroxybenzaldehyde;Tropolone M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=WPYMKLBDIGXBTP-UHFFFAOYSA-N;NA;InChIKey=RGHHSNMVTDWUBI-UHFFFAOYSA-N;NA;InChIKey=SMQUZDBALVYZAC-UHFFFAOYSA-N;NA 123.0448 242.9 3;3;3;3;3;3 123.0487_272.7 156842007.2 160992806.1 110554510.7 131300565 74553751.2 80589853.3 101802852.6 84702060 95898283.3 83261738.2 95025299.2 85726563.6 95738569.9 99194915.6 102024969.7 91677395.7 101526578.4 101675869.5 85513038.8 66708644.4 98423299.4 100768980.3 72343712.8 103036818.5 99858112.7 153903163.6 143370964.4 85259543.7 81861481.8 77300839.3 100778087.2 92484184.2 90995453 107520024.8 107572388.7 110579712.6 107130693.9 88054389.2 107284212.3 63426587.6 98810140.1 96530540.8 41323262.6 86680213.1 107342271.9 105883443.9 82356583.9 107634500.5 138296557.8 136050609.9 86725122.4 127732886.4 45661616 120254151.5 111777523.8 114632750.6 98588042.1 93810605.8 122099287.6 115401315.9 110791956.4 81435012.1 115012521.9 126220247.7 81211820.5 111738841.6 122723198.8 114087715.9 120725499.7 108697529.3 118361363.3 119345029.7 112820368.4 105364640 77200449.5 66579855.5 113352149.7 110876583.7 107016791.4 103291279.7 72898936.8 104071839.6 43107825.6 111628744.6 124457143.7 85534751.3 103065240.4 72843562.3 112165182.4 111537466.4 104151214.8 121005866.9 111368842.8 79922949.1 100250950.6 99318619.7 104137354.3 34337304.8 61527708.2 69986372.4 114987423.2 111471840.1 104725606.3 93286531.1 86393418 37385618.4 83147510.8 53143923.4 71626075.2 78967257.5 79391500.2 56382389.1 73767890.3 88709018.1 59259961.7 106102227.1 109307933.1 89072406.4 108226702.1 108706414.2 107974484.3 108553872.3 108482989.5 83465173.2 107118466.2 89344757.3 113958667.3 120661067.4 132044265.7 123654055 89609801.2 92243370.1 119959723.2 122932622.1 67389204.7 119277214.2 120863237.7 82454735.1 114660005.6 100180907.6 120035620.5 123454803.1 87619463.9 125381804.3 124396339.7 118680723.9 61096619.9 80162138.3 55295792.4 79687879.3 108343668.6 132277378.4 111973375.5 77730022.7 103652483.8 125717286.5 122370219.2 133616907.6 127127398.9 77803098 123699738.2 114287398.6 117849406.7 124243223.4 138628577.3 93056529.7 123270213.7 126773151.6 112506246.2 123561177.6 101043614.6 113605917 121105987.3 100533295.6 86935681.2 108880388.8 73358753.6 110176126.3 72494939.2 99547526.6 89963473.5 59777172.6 105412841.5 63529596.3 103737045.6 64597357 91487804 115798615.1 65336915.8 95457169.5 59946176.9 100748260.2 109880635 97714743.2 99607370.6 88640191.5 63145468.1 95659653 59357760 78860021.1 116268452.9 84061806.3 116238956.8 51668531.9 117103103.5 69874274.3 111195946.2 121862765.4 83367700.2 118658936.3 70145713.2 72748955.4 114471043.2 54919590.5 112157763.6 103562413.7 112274510.7 110655511.4 107412406 108790965.3 76397137.8 79820139.3 103628678.6 47707823.5 105669618.8 78631694.3 45361696.2 111519011.2 82827661.4 110241394.3 104576841.7 107182373.3 106827201.5 88569710.4 79414705.9 147027283.1 97991642.7 105073555.5 75271628.3 126469878.3 118877048.6 113791951.6 107659563 107689460.9 83251568.3 115009651 121484731.9 123.0487_272.7 C00331;C07449;C09315;C10127;C10924;C11262;C20414 Indolepyruvate;Indolepyruvic acid;(Indol-3-yl)pyruvate;Indole-3-pyruvate;3-(Indol-3-yl)pyruvate;Metiamide;Umbelliferone;7-Hydroxycoumarin;Anibine;9-Hydroxy-2-nitrofluorene;9-OHNF;5-Azacytidine;Azacitidine;4-Hydroxycoumarin M+ACN+2H;M+2H;M+2ACN+2H;M+ACN+2H;M+H+NH4;M+2H;M+2ACN+2H Multiple InChIKey=RSTKLPZEZYGQPY-UHFFFAOYSA-N;NA;InChIKey=ORHBXUUXSCNDEV-UHFFFAOYSA-N;NA;NA;InChIKey=NMUSYJAQQFHJEW-KVTDHHQDSA-N;NA 123.0487 272.7 4;4;4;4;4;4;4 123.0488_214.6 0 0 0 0 35569645.5 0 0 0 0 15803556.7 0 0 20896995.4 0 0 0 0 0 0 0 0 0 0 0 24469588 81651163 0 0 16613403.4 19530565.4 0 36949145.4 0 0 23497749.6 0 0 0 11469546.3 0 0 27333678.4 0 0 20407855.9 0 47736961.3 45043028.1 0 0 0 0 0 0 0 82345446.8 0 0 21890690.4 92285824.9 24688394.4 0 46207635.6 0 28507093.9 26802963.5 0 0 0 25866639.9 9571354 23205605 20808952 40811160.2 0 0 0 0 25565730.9 0 23595083.1 33251369.8 20613236 18703589.7 17282859 12592216 32793308.9 23087304.1 0 0 27583913.1 0 27752997.4 25224479.5 24228108 18642980.4 17900671.7 37863204.6 0 0 11922737.7 0 0 0 31802978.1 24550411.3 40810149.1 48446842.9 24886549 37926195 48754855.1 35118890.8 40833031.7 33860296.6 25458711.8 17088935.9 42666203.7 15277826.7 37588618.3 53160023.2 39335622.3 50863447.6 48108324.5 29998746.4 39132501.4 15114525.2 22428023.5 21157225.5 0 23876176.4 10527190.6 16223627.2 0 37932538.4 23365500.6 18265213.2 33020211.6 15860171.2 0 0 24351717.5 91260944.5 30855721.6 1427310.6 34737809.2 0 0 0 0 63856931 59876862.2 0 11898486.7 12030322.8 19406643.9 0 60975192.6 29335099.8 0 55653937.1 0 0 0 13050028.2 108672779.5 16345990.6 15132925.7 9097529.8 15838531.8 0 24135086 43692058.2 49221573.7 0 25422199.7 36359202.9 26371188.9 0 29856080.1 39329249.2 25797047.8 25197343.8 51363048 33575639.6 36385696.3 43074728.8 36896213 0 22380784.3 45017575.4 41387781.5 34057720.7 31519999.8 22166918.8 31738841.5 6252167.5 0 43866061.7 0 11404993 0 0 15545922.3 42302438.7 0 19208690.6 9003242.7 53716765.2 29459450.1 19331112.2 15567584.6 40852473.4 27408822.7 0 0 30867614.2 15676458.9 63133523.5 0 0 0 15688924.1 0 0 0 13638437.5 18388856.3 26376385.2 9500713.3 0 79797656.1 53776313.5 13316335.4 68724847.4 12640791.6 29231015.5 67391569.4 40283844.9 20209469.7 24352549.1 37248326.3 26190098 35617374.3 0 59915936.4 0 19694251.6 123.0488_214.6 C00331;C07449;C09315;C10127;C10924;C11262;C20414 Indolepyruvate;Indolepyruvic acid;(Indol-3-yl)pyruvate;Indole-3-pyruvate;3-(Indol-3-yl)pyruvate;Metiamide;Umbelliferone;7-Hydroxycoumarin;Anibine;9-Hydroxy-2-nitrofluorene;9-OHNF;5-Azacytidine;Azacitidine;4-Hydroxycoumarin M+ACN+2H;M+2H;M+2ACN+2H;M+ACN+2H;M+H+NH4;M+2H;M+2ACN+2H Multiple InChIKey=RSTKLPZEZYGQPY-UHFFFAOYSA-N;NA;InChIKey=ORHBXUUXSCNDEV-UHFFFAOYSA-N;NA;NA;InChIKey=NMUSYJAQQFHJEW-KVTDHHQDSA-N;NA 123.0488 214.6 4;4;4;4;4;4;4 123.0552_36.1 46022283.4 54501266.8 10165995 9141669.3 7253206.6 16324985.2 20858645.4 19805055.2 26836216.4 40512039.3 15062798.7 31530781.5 7235330.5 6713614.3 21527653.3 11710892.3 8480355.9 13588045.1 12428509.4 7730986.8 10640478.4 58400719.5 20331112.5 13351491.3 11483749.7 9921992.6 10244854.1 154154849.2 12704848.8 16165292.3 9622749.4 21480357 19684963.7 6913900 10391864.8 12394857.1 19780771.5 18792366 40802712.6 12383282.7 22801892.6 27224082.3 20592152.1 12130741.3 21019651.3 20163561.9 12528073.1 19985069.7 9280687.1 10254102.4 50546389.5 57583279.4 10314463.2 10889443.7 16762241.5 10913411.8 21092864.8 30661627.4 7050783 12650244.6 11556163.8 20741296.7 21982151.2 14018933 8399955.8 15302830.3 21747069.4 21440235.5 12227022 18985315.5 17456508.6 68193791.2 8430029 13727923.7 10008145.8 10715703.1 9756969.3 13892600.5 11530016.7 20915568.4 6961048.8 25868037.5 14340752 17637822.8 12392725.4 24830255 12167833.3 6774557.6 15737818.6 94630930.6 7841047.8 4676051.3 128148765.4 12705772.3 18230740.5 15939160.4 41836826.8 9131879.5 8703781.2 50699314.2 69714225.3 7214990.9 8650969.9 8650480.8 17438724.7 18729945.7 50424026.3 22147203.5 4646071.3 26892579.4 3958322.4 7788083.4 2140142.9 17287837.5 9381444.2 109876861.8 7560489.7 16355785.4 16466006 18635048.7 46428808.5 27937620 13248460.2 7538918.8 7915420 7601049.6 31393046.2 6621611.7 3597624.7 29837039 10123449 37542113.4 18653747.5 13251586.5 13241677.2 15960721.8 42046962.6 1984230.9 24991130.3 101383.3 21664113.5 26926064.8 49701890.2 8848194 16174307.5 10998812.9 8143513.6 9549629.4 79867544.4 83000827.3 9245888.5 1375215 36898209.3 1916132.5 39724726.7 23196268.8 29518798.5 5744473.8 73004844.4 18739696 19162640.9 10016908.5 9522713.3 15421906.6 26144305.5 27991176.1 10637059.6 12029440.6 73894110 26890248.9 15399268.2 25001833.4 12232843.3 5490523.8 0 12529688.1 5740432.8 14079035.3 2125075.5 12770179.7 54098376.8 45796612.4 8293220.1 9345097.1 66371792.4 11713842.8 13333909 28703755.9 963368.8 40818078.9 250414.2 3439969.7 1436334.5 43087860.4 14354829.5 12778767.1 9244096.4 2751878.6 67277407.7 53871241.6 10814727.7 12452586.1 27552247.4 16443893.3 11730500.5 57133609 43074176.5 13736715.6 17347134.2 24557520.7 10536617.2 11796797.5 17881025.1 18877747.8 12776502.6 9319901.8 7769655.9 12443725 18622990.2 11878374.9 9349812 31581526 11715033.7 11814116.5 12459798.8 44973582 14586603.9 14274831.6 9671233.5 62522221.8 13959488 150304742.6 19513217.3 8018073 12648538 9400358 12636496.1 23208617.4 20498491.5 17757566.8 14462780.8 14891236.3 8884639 10830843.5 10254136.6 47131931.8 10646454.2 123.0552_36.1 C00153;C00153;C00153 Picolinamide;Isonicotineamide;Isonicotinamide;Nicotinamide;Nicotinic acid amide;Niacinamide;Vitamin PP M+H;M+H;M+H Multiple InChIKey=DFPAKSUCGFBDDF-UHFFFAOYSA-N;InChIKey=DFPAKSUCGFBDDF-UHFFFAOYSA-N;InChIKey=DFPAKSUCGFBDDF-UHFFFAOYSA-N 123.0552 36.1 1;1;1 123.0653_98.5 863323 4992336.6 4321768.6 4499748.8 1818909.6 1259008.6 1432714.2 1206228.5 1472106.8 1271448.5 1312901.5 1295473.9 902183.8 886374.7 1377303.7 846196.5 1168749.3 1409241.6 1120919.1 1168759.4 1288516 1053575 937173.2 1261997 992132.2 4909833.5 4957765.9 677042.3 1235235.9 787955.8 1023925.1 813852.5 1105268.2 1076538.8 1314656.7 995342 1170317.3 1059575.2 1271563.8 784360.9 1279402.5 1162239.1 1324555.8 1272080.2 1530332.9 1918196 1877255.5 1310930 3003658 2640181.7 5911444.4 5440389.8 5199768.3 5550358.4 1013912.1 1009493.3 1154988.3 1301744.1 1006691.1 1024025.6 1269921.4 996931.8 1234584.8 1111893.9 1415901.5 1162347.6 1056756.9 916211.1 1037577.4 1345953 894446.2 1018982.6 1192245 1193771.9 4797352.3 4971006.8 1181212 1509998.6 1267421.5 1269318.6 1127550.3 1466333.5 1578767.9 1398344.4 1065083.2 1146000.7 1074867.8 1081012 1112302.2 924033.1 1187603.1 985405.6 833818.6 1037535.3 1380393.4 1493667.5 1300638.9 3451125.7 3634609.1 5726329.9 6263030.4 4313668.7 4459613.8 1545516.4 1479229.1 1375012.5 1500981.1 1233054.5 1378556.8 1687460.7 1671357.6 1870621.6 1612922.6 1459350.1 1449651.7 1266957.3 1228052.8 1058070.5 1141832.8 1092232 1220580.5 1240050.5 1057191.5 2999082.8 1402910.2 1085702.7 1383949.2 1187451.5 1131087.7 1194679 774117.6 1036421.7 1136481.1 1644336.2 917489.4 926331 995107.1 1388394.4 1016276.8 1335949.8 1299947.9 1214261.6 1377471 1005333.3 1393769.7 1697366.2 4695468.1 4625028.9 7347377.3 4592053.8 6326761.8 766623.3 771872.3 811237.2 877681.8 725074.2 755640.4 1220838.7 900590.4 1140136.8 1174540.8 1313020.1 776391.2 1033664.5 923383.1 1875983.8 960694.1 1146523.8 1512419.1 1244729 1199350.2 1603804.8 1136396.3 6173954.4 1180313.3 1133169.4 1680904.9 1516131.5 1386494.3 1698156.6 1641208.5 1550011.4 1139109.4 1399335 1374896 1391053.6 1483744.3 929574.8 1951070.8 1139332 1507964.7 1493271.2 1489068 1548821.5 1308375.8 1481406.9 3710913.7 2046886.2 5749376.9 6204228.7 3847986.8 3801917.9 1449836.3 1121522.2 1780958.4 1707323.3 1261197.6 1387113.6 1361543.3 1132413.8 1668762.3 1535880.8 340186.4 1234201.2 1464809.9 1469239.2 1692301.8 1796257.2 1148530.6 1776776.1 1629917.1 1628479.8 6514083.2 5808880.7 1671727 1486095.8 1373058.9 1353491.3 1006619.9 1041724.6 1097378.9 564308.1 903395.6 948847.9 862926.3 759189.6 1157174.4 1432903.1 902975.4 767330.7 700885.3 732486.9 1179201.3 2119676.8 1925547 2668014.1 865316.1 123.0653_98.5 C00503;C16884 Erythritol;Erythrol;Phycitol;Phycite;Erythrite;D-Threitol M+H;M+H Multiple InChIKey=UNXHWFMMPAWVPI-ZXZARUISSA-N;InChIKey=UNXHWFMMPAWVPI-QWWZWVQMSA-N 123.0653 98.5 3;3 123.0701_30.9 3116035.9 0 1532094.2 0 1431539.7 1584059.3 1688312.4 2010648.8 0 3962113.3 820901.9 879633.8 809183.6 1647940.1 766661.3 834466.6 519070.9 648508.6 2447937.6 1384969.5 1384987 528846.8 643464.4 570269.4 0 0 0 4155621.1 6462071.6 7799404.1 741695 2522718.4 3606950.3 1294712.8 0 642801 790101.1 921898.8 1870955 1803086.9 907793.9 2939429.1 740313.6 1421870.6 1359205.6 1141355.7 1817189.8 1778494.6 0 0 1807514.1 0 0 0 852968.8 1781782.5 520609.7 3668519.7 1051720.2 5818655.8 0 725188.6 501826.6 439675.4 1770960.2 3453522.4 3733098.8 782928.7 700554 650888.5 3137892.1 802031.7 765985.6 574133.2 0 0 2407086.4 519847.5 866533.1 747225.7 371452.9 2166450.6 0 600635.9 2830540.2 1204304.8 691671.1 2463173.8 2820411.3 615682 5679893.8 3437833.8 967433.8 2870439.6 3213631.1 525760.7 633382 0 0 0 0 0 0 0 698692.9 2011817.7 736400.3 901713.4 6125307.4 2404980.5 933891.4 1812895.2 826414.2 778615.7 1140449.1 809275.8 901343.5 6358988.4 718450.7 1474531.9 1716274.6 2327321.4 811410.2 5149489 805536 653216.3 0 1214557 494945.9 780688.7 876663.8 5684654.1 2356315.1 501781.6 1050242.3 2025671.4 2198949.2 0 1745422.2 1537702 1605544.7 1964288.9 1038771.4 1007911.2 2082120.3 3546354.9 0 0 0 0 0 4234288.8 3179722.9 2879820.9 0 30379.1 730937.2 1384325.1 759532.6 2962711.9 466350.3 1885002.2 2272337.5 885351.8 1853655.1 0 2317388.9 2083647.6 2354502.5 670821.8 1965172.7 839845 596410.8 0 6015701.8 724103.8 888563.1 3007371.9 393033.2 806679.4 1373107.1 2466803.2 911701.2 1674372.9 5000082.1 883992 730427.8 945372.5 628848.1 1709362.5 537798.8 616024.2 972969 1078027.6 1945495.8 2495765.1 6990377.4 0 0 0 2377000.2 0 657033.7 2573854 757585.5 4590771.7 1620822.7 604710.6 965981 5035067.4 1503199.4 764224.5 2169350 817304 898638.7 2073029.4 872792.3 829463.2 799923.8 829247.1 2163572.1 2758124.4 2764545.1 5983448.1 784410.5 2209947.4 4882839.9 779430.2 936033.2 2492083.2 802716.9 5967737 866609.7 922150.4 0 788774.2 1015486.8 550636.8 2582859.3 930482.4 655577.6 0 870674.5 0 0 536172.1 781282.4 123.0701_30.9 C16593 7-Mercaptoheptanoic acid M+2ACN+2H Unique NA 123.0701 30.9 4 123.08_266.3 2130908.7 3059987.5 2094261 1598617.9 2264232.9 1374053.9 1254008.2 2130704.4 2279502.8 2091836.9 2636292.2 2695514.4 1447030.5 3830215.5 3059150.1 4361811.6 1557413.4 2323122.1 3142307.1 3234903 2303241.7 1951439.6 1742336.7 1623151.3 1719423.5 1505250.2 2740678.2 3723702.2 2830298 2589562.8 1645852.1 2541448.6 2586643.9 2339284.8 2282560.7 2482566.7 1385822.7 1236198.2 3344339.3 2470382.4 4202368.3 2393990 2078308.7 3379971.7 3483089.2 2973253.7 2504816.3 1903274.2 914385 1442877.3 1754317 1716999.3 2650402.3 3164018.8 2255182.7 2081841.2 2282832.2 4041246 2386732.2 2234372.5 1840890.7 2805851.4 1635089 1904484.2 2153234.8 2061905.7 4451384.8 1270067.2 1487334 3707669.1 2540439.7 2337756.9 2537233 3050843.1 4033132.6 1205820.6 3416677.6 1760551.5 1943645.6 2323321.2 2681717.6 2678886 1979287.5 2784043.1 1809983.9 1620832.7 3728477 2289082.2 1534388.2 1998686.5 2168114.2 2818326.3 2392924.9 2339072.5 936776.9 1459950.9 1456745.3 1945797.5 1687787.6 2789656.5 2791694.7 2638853.9 1807525.6 1932045.1 2758202.6 3766343.4 2096283.8 3062554.5 2815075.9 1875757.8 1816576.8 2422790.1 1889697.3 2510745.3 2326074.3 2143085.1 2015332.1 2380546.2 2182649.1 2764929.3 2766331.7 2532252 1855232.1 1949086.9 3230014.7 2512600 1940413.7 4890011.6 3169219.9 2036313.7 1781366.9 2634668.5 2027220 1316726.7 1520709.9 2082965.4 2391460.1 4829882.7 843134.6 2185158.6 1840740 1711577.5 1153212.9 1178386.8 2258403.7 2794912.9 1390101 3354394 2002013.3 2926259.2 2099854.7 1276576.8 2808410.1 2276921.8 1237350.3 3065860.7 2695001.3 2677817.8 1465941 2734386.1 1965403.3 2279570.3 1859277.5 2392048.1 1314728.1 1829881.7 1907269.1 1776524.7 1833475 890008.5 3031077.4 2588604.1 3303771.4 1398025.4 2036793.3 620308.5 1522204.3 2660938.5 2520556.5 2492773.3 2227601 3434833 1909189.5 2642008.2 2487270 2814096 3782419.5 1182794.6 2066867.7 1752874.4 3318259.7 3330901 2594954.4 2131670.4 2504688.6 3455521.1 4689308.1 2168195.9 1708033.1 2362827.4 2669575.7 1785405.9 1945135.6 2998417.2 2323025.2 1598533 1784087.1 2189987 1900391.5 1415231.8 2005271.4 4127424.7 3472849.9 2704211.3 2466020.2 2639368.3 2336209.8 3146754.9 1698234.4 2357203.7 2174677.6 3135310.2 1393245.6 1082332.1 2547273.6 3175156.5 1981888.3 5095765.4 3258173.7 1630205.2 1956356.5 1220497.4 1552694.6 2600618 3811116.4 2404110.8 1478253.9 2233211.5 2118010.2 3477860.7 1764402.4 2046625.8 2207283.1 1238882.2 1912347.2 2766848 2400459.1 123.08_266.3 C05853;C06757;C07112;C07213;C07216;C11348;C13637;C14385;C14386;C14582;C18585 Phenylethyl alcohol;Phenethyl alcohol;2-Phenylethanol;4-Methylbenzyl alcohol;alpha-Hydroxy-p-xylene;4-Tolylcarbinol;1-Phenylethanol;Methylphenyl carbinol;alpha-Methylbenzyl alcohol;2-Methylbenzyl alcohol;3-Methylbenzyl alcohol;(S)-1-Phenylethanol;(S)-1-Phenethyl alcohol;4-Ethylphenol;p-Ethylphenol;2-Ethylphenol;o-Ethylphenol;3-Ethylphenol;24-Dimethylphenol;24-Xylenol;1-Hydroxy-24-dimethylbenzene;Chlormequat M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=WRMNZCZEMHIOCP-UHFFFAOYSA-N;InChIKey=KMTDMTZBNYGUNX-UHFFFAOYSA-N;InChIKey=WAPNOHKVXSQRPX-UHFFFAOYNA-N;InChIKey=BKKDUUVBVHYZFA-UHFFFAOYSA-N;InChIKey=QPTQLFCBVFKFLY-UHFFFAOYSA-N;NA;InChIKey=HXDOZKJGKXYMEW-UHFFFAOYSA-N;NA;InChIKey=HMNKTRSOROOSPP-UHFFFAOYSA-N;NA;NA 123.08 266.3 3;3;3;3;3;3;3;3;3;3;3 123.0916_225.7 1227987.1 1294271.2 810618.4 1058506.1 652732.4 837314.4 1458327.5 1435762.4 662880.6 1455804.4 592337.6 1396139.8 1227470.2 440763.9 1269903.7 1560676.3 690999.2 1469444.8 1649125.9 838157 1125811.3 962272.4 472685.8 1415681.5 1260362.6 1423186.9 995371.6 1606825.4 1164504.5 1125825.8 1666096.8 1336869.1 1867095.1 1344010.6 1365597.6 1430269.4 1309840.2 1657666.7 1712462.2 925026.2 633651.3 1088153.6 1175388.8 632893.8 742431.7 507041.9 1119389.3 977109.4 943015.6 683281.8 1278977.8 772049.2 0 0 973335 1156221.2 792031.7 1190101.8 1221446.6 1157883.1 1035281.1 1328561 1265834.8 1590401.2 1262007.2 1074390.1 1251257.7 777050.3 955559.4 1283577.5 1348358.6 1342349.2 1551228.9 1489321.1 1316658.5 2155687.5 928863.6 1307579 982523.8 725081.1 1463659.4 1094806.8 697288.3 528697.8 439020.5 1130676.8 1538719.2 680827.8 701822.7 1040410 1370626.2 1231133.7 1585818.9 1106568.8 557393.2 744053.2 899390.9 565393.4 755696.6 1261611.3 1239274.3 1121229.5 960484.2 878863.2 773691.1 273277.3 474035.5 1043632.6 1440940.9 1197514.3 781503.9 697112.8 906078.8 1092674.3 980194.3 1321565.4 1091125.9 637944.4 1337302.2 1088249.9 961175 1166803.5 1094804.3 842685 1192763.1 1035526.8 1143462.3 1441959.1 554181.1 817358.7 2230831.1 1395589.9 911396.9 1033966.7 1055238.4 1385574.5 1380554.3 996053.5 838192.1 653057.6 1138245.9 1698824.9 1229362.3 1667275.1 943234.6 1402474 1007511.6 1227712.8 1817572.2 1220546.9 1701488.7 870942.3 1030858.3 969474 923144.4 1282083.8 1312655.3 1220785.5 473012.8 1039711.4 1250678.9 1481025.8 1855903.4 1558433.1 681999.5 843181.6 1233537.5 698550.8 1466616.7 990143.5 800347.3 804789.1 1120634.4 1054602.6 1221920 819716.5 1373606.5 712385.6 1023817.5 1150434.7 924039.7 963280.9 2036078.7 821553.5 807843.5 883976.9 962670.4 1206930 1370968.6 1378070.6 1296255 1369937.6 578751.7 1310574.4 1018829.3 494750.2 967907.4 1075216.3 2223471.2 1008303.9 597401.9 1464783.3 1267695.9 1845794.8 1228836.8 2171723.2 1546193.8 1194837.2 1272036.7 846308.9 1069036.9 762567.6 843621.1 1226610.9 1398464.8 1494040.6 1307751.7 941180.7 471917.4 878787.6 812444.7 1486806.2 1444281.1 1348884.4 683503.8 815723.2 805416.7 1389599.4 1109828.8 1112017.7 729270.4 922591.2 1318412.9 956651.8 515667.8 907115.3 1052225 1041770.9 1335073.9 1628179.5 1431651.3 778268.5 444099.6 1064743.1 610188.1 1126675.1 794058.3 123.0916_225.7 C14401;C19386 24-Diaminotoluene;25-Diaminotoluene;2-Methyl-14-benzenediamine M+H;M+H Multiple InChIKey=VOZKAJLKRJDJLL-UHFFFAOYSA-N;NA 123.0916 225.7 3;3 123.1168_25.6 3369256.6 5029009.1 2710581.8 1034049.4 9537518.8 8769360.4 5886746 9699357.5 8312260.5 12389663.4 9581655.2 7561126 7124812.7 4324126.5 5966781 8464257.5 6935043.6 11218568.2 12799747.9 9739359.2 11883296 8097307.2 6111486.1 7845411.5 11943186.6 1267624 2204194.8 9839697.6 8758786.2 11199611.7 8923661.2 9015869.6 10439925.1 10056716.7 5639955.9 7340218.3 11219573.6 9735797 8440875.9 9958084.8 7314949.1 10154209.9 11844226.6 10451016.5 12145603 8912121 10062093.4 7699142.8 3459068.3 2379597.1 6357935.9 5528952.1 347797.7 5511611.2 8312057.6 9185684.1 9105067.8 10301853.4 5402047.5 10093008.2 8958932.4 11101172.8 6640186.6 7552172.8 8193359.1 13920444.8 6139443.9 8154621.6 9618870.6 10911176 10299369.1 8392751.5 7005853.3 8549554.3 2288709.5 237563.4 5039166.4 7335355.1 10328328.1 12101388.2 8723000.5 8652560.1 8037185.7 6786666.4 8375165.9 6002995.5 11072096.6 7282610.5 11216362.9 9472595.9 7409645.3 10424573.1 8582288.8 8691381.9 9558860.2 10079266.6 11739103 2585110.2 760293.2 5603546.3 5293618.5 1986150.7 2287467 7918090.4 13992488.1 10549793.7 8941331.8 7529290.9 11413128.6 8941029.2 7053109.2 8864910.6 8700159.7 8126913.2 10771124.5 6103698.4 10036001 8752658.9 10349181.7 9374268.1 6318444.9 11537997.8 8628459.3 1326615.1 9598725.7 12885712.8 5942977.5 7867773.9 9270033 9341519.3 6143914.6 10937799.2 9111906.1 11645060.4 8089793.7 8806739.1 8085461 1557113.5 11259762.6 10743439.4 7930784.3 9351903.1 6425183.6 6482228.1 9680506.3 11248909.7 1288063.5 1299668.1 5462649.9 4887810.9 943808.8 919817.5 8540031.8 5485505.4 6532307.8 6577791.3 14088173.5 8278963.2 7571479.4 8113994.4 8468222 6791340.5 7476284.3 11285018.5 8055424.9 8874719.3 9879215.5 8790132.7 12652881.9 11996607.7 10560234.7 7050660.2 6265483.7 4337300.4 2817358.8 9240806.8 11000667.2 7147367 13629418.4 7368810.9 14202753.5 6225855.5 7889056 9644729.1 11408189.2 9701172.1 9338959.2 9054815.8 5993297.1 8936596.8 7728835.8 9081423.7 9851891.8 9101302.2 12707292 7574221.8 3769248 1473759.1 6895726.5 5744413.2 1110136.4 2527827.8 8790552.5 10755461.9 6550838.4 8516951.1 9337934.2 8284714.5 7011022.5 9890380 9340394.4 9720524.8 8875946.3 8308474 9048141.2 8245997.1 10186990.4 9929057.8 9778813.3 7590245 9757020.6 9054690.9 764463 1774892.8 11065392.6 9775579.6 9677992.2 7711948.3 10091144.6 9346040.8 10998736.2 12458456.2 6555843 8899103.6 2341925.2 8002630 7429696.2 10795769 10033835.8 10569671.2 6733720.4 11126274 8150308 1050165.4 1169726.7 6364885.7 7109408 123.1168_25.6 C01601 Nonanoic acid;Nonanoate;Pelargonic acid M+H-2H2O Unique InChIKey=FBUKVWPVBMHYJY-UHFFFAOYSA-N 123.1168 25.6 4 123.5026_112.7 0 271074.7 1803863.7 399241.9 0 543639.9 399380.5 268493.7 0 368674.4 372441.4 472335.4 3100045.2 0 263462.4 196790.5 0 196223.9 369466.7 209833 1423421.3 1066366 1698856.6 1475941.1 0 360363.3 483686.4 629827.9 125736.2 0 756706.3 294209.1 460695.9 290399.9 582307.4 0 684362.1 327706.2 371558.3 3389723.5 1028537 1232057.1 667148.8 160035.9 143432.8 1001014.5 0 225384.6 445853.3 0 1157632.1 1200430.4 0 0 152414.2 116244.7 261331.2 1694865.6 0 0 0 0 0 1271412.8 0 0 2353753.2 129423.9 182146.2 0 0 173857 0 0 0 2501715 0 0 0 0 128932.4 94211.1 0 147487.6 832583.8 1386605.2 474354.5 921860.5 0 0 513534.8 171878.9 735366 0 520822.8 113942.8 0 323300.9 0 0 3145247.5 0 0 873023.6 0 0 0 0 66687.2 32744.2 601353.2 1061890.2 0 0 53306.5 0 0 0 662986.5 1118160.6 0 739930.2 0 0 439319 363854.8 0 1187775.9 0 1381586.2 85417.1 671546.6 252291.3 1477493.9 1042999.8 0 624769.1 956062.1 846818.4 0 82227.6 489583.8 0 952185.4 0 0 0 0 0 0 0 395549.4 503390.6 176397.4 290370.3 0 0 0 684930.3 214342.5 0 0 0 0 0 0 0 0 0 0 296213.9 0 0 0 0 1652511.8 0 0 0 144125.2 0 2895442.7 0 0 148952 0 0 0 0 0 0 0 0 553340.9 0 0 0 0 0 0 0 0 0 0 348028.4 0 0 0 0 0 0 0 0 0 0 0 0 560624.9 0 757334 0 0 0 0 1854041.1 379899 403261.7 931318.8 0 528613.7 0 1419167.6 0 3941209.5 305607.5 538768.9 0 1049730.9 1245520.9 1441488.7 424920.9 0 0 1041561.1 0 0 0 123.5026_112.7 - - - - - 123.5026 112.7 4 123.5451_282.2 5793827.8 7494847.1 5411779.2 6248969.6 3565326 3224863.7 3681766.5 4222031.1 4193359.4 3467595.3 3270383.5 1916425.3 4359542.9 3852792.2 4204889.6 4364998.7 4288126.4 4250657.6 4301394.5 4221962.4 3513590.7 2789273.5 2482342.6 4190844.1 3971727.3 5878896.7 6420716.2 4113650.4 4157492.5 4143986.5 1929910.8 2482551.8 3856118.5 4416866.8 2662096 3689144.4 2597238.5 3518900 4506609.6 2885108.9 3753718.8 4123964.9 4187003.6 3305573.2 4515141.7 3577775.8 3814574.8 3497213.9 5499278.7 6254766.9 4645546.8 3582257.4 2655437 4190753.2 5478808 3655756.4 4160822.6 5689174.1 5927694.1 3521069 5456965 5098900.6 5392254.1 4783490.9 4960916.9 3477398.4 4304260.6 5210842.1 5460979.6 2328221.8 5367525.2 3851902.1 1953716.5 2447919.4 4067666.5 2584268.4 5434363.5 4328427.5 3536781.2 4602674.8 4025619.1 3136608.6 3489033.3 5387268.8 3380278.5 2124217.2 3335250.5 4065086.5 4989698.8 2956100.9 3304965.4 2039881.2 3232572.8 3447162.2 2046495.9 4822127.9 4566811.9 2162268.4 3937813.3 4624405.6 4073202 4145435 3936746.8 4364526 3994589 4964254.3 3613698.5 3682293.3 1982926.8 4741684.6 4283370.3 2177802.2 1819935.3 4844413.5 1376965.4 4689425.4 4188906.6 2647640.3 4079142.8 4228016.3 2349738.8 4649443.9 5676570.4 3477354.7 3715212.8 5320318.5 2819667 5259339.1 3914268.9 4478214.2 4099390.1 4281821.2 4793833.4 5677997.5 5160357 4317378.3 2449324.2 2657943.6 2606821.9 5093279.6 5132795 3974783.5 1442229.7 2620316.9 3185082.4 4035764.5 5093271.6 2537263.8 3958743.3 5147150.4 2888254.3 2347438.9 3946068.7 4244221.3 3432906.6 4081998.8 3338273.4 5046309.7 4428670.7 926951.1 5622104.5 3937375.4 5358310 5839968.6 4225162.3 4559001.7 2040714.7 5764431.9 5071550.7 3688225 5741855.4 3739915.4 5170910.8 3387577.6 4867582.4 4368297.3 5263843.5 3833322.3 4523273.7 2981738.3 3334697.1 4835799.5 4777497.8 2871098.3 4722308.8 4080368.4 3055404.1 3059314.5 3477252.3 1609470.4 2172779.8 5122655.8 2823589.4 4561137.3 4716560.4 3145524.8 3354212.1 4154891 3473616.8 3775184.3 4271750.3 5075183.8 4982319.4 3027958.5 4770816.4 4351546.6 2794812 1359897.8 3200122 3177969.4 4515455.4 4311144.2 1993968.7 3495334.6 3132002.2 4149799.6 4063776.2 5166964.6 2474543.3 4413930.9 3149273.7 4606283.1 4257609.1 4279174.1 4641376.1 4844687.6 1172215.6 4973185.3 4358330.1 3506111.9 4669278.7 4721188.2 5354231.7 4572967.9 6045182.2 4073937.7 2602880.7 5221462.5 3325600.3 1917269.5 2943113.9 4057436.8 4853185.4 4455067.5 4512978.5 4764831.6 4903863.4 123.5451_282.2 C03872;C19026 L-Serine-phosphoethanolamine;Serine phosphoethanolamine;Chloromethiuron M+H+NH4;M+H+NH4 Multiple InChIKey=UQDJGEHQDNVPGU-UHFFFAOYNA-N;NA 123.5451 282.2 4;4 123.5487_270.9 2281896.7 0 0 0 442166.8 107768.2 497888.4 66542.8 63245.3 0 0 318529.2 302774.5 354717.7 827942 51103.5 68571 773507.7 321141.8 1272040.8 216645.8 716917.9 594095.8 0 662498.8 799621 0 177564.5 97337.5 1066442.9 96834.4 273381.2 0 0 453275.7 0 289708 0 157126.3 711507.2 137817.1 1064466.3 141892.6 711006.1 796472.6 387303.9 588903 297651.7 0 48187.9 0 1113185.9 0 0 240690.3 947736.5 1869510.9 331979.9 285723.7 0 628810.5 872345.9 116202.6 0 418535.2 764112.4 210726 51001.7 264714.6 189441.4 794678.4 197559.8 52048.7 132091 991310.2 0 0 37787.9 80664.3 574015 230603.6 0 0 226652.8 0 1039813.5 161975.6 0 82161 291934 137593.4 393189.5 148050.7 205673.3 349419.2 474160.8 39409.7 0 1324517.4 0 0 0 1110704.3 530901.4 646242.3 0 403868.5 873850.2 0 0 162446.7 322875.6 740809.9 28542.4 0 1261385.3 0 0 120644.9 73696.2 613900.4 0 910354 0 507174.9 614660.2 0 364997.4 0 38155.2 216008.3 1082844.3 211010.8 202973.6 156271.9 0 0 0 172159.3 0 1060963.4 160499.4 0 451478.6 0 542924.7 0 0 0 513921.2 0 0 164602.8 0 0 566204 2636258.7 0 361194.9 391085.6 281971.2 149653.4 0 503667 461796 516402.8 0 335839.2 0 370705.1 638516.6 1088181.5 237529.2 0 0 0 0 469763.8 144075.2 122980.7 0 113353.5 0 677431.2 605306 303983.4 0 311732.3 60642.5 0 403063.6 258697 503459.8 0 0 200986.4 733464.6 689495.4 642354.3 632314.7 921032 725927.5 482926.6 748510.5 340177.2 336732.1 458084 1173140.5 128153.3 735702.9 0 0 0 0 756896.2 300865 0 0 1835163.3 0 206191.8 398813.1 0 0 0 0 598298.6 0 560393.3 0 55281.5 234970.7 319344.4 0 1086682.3 853973.2 226260.2 362710.9 0 167420.7 0 0 0 348019.2 0 929135.1 775894.3 123.5487_270.9 C06809;C12876;C18529 Acetylcysteine;N-Acetyl-L-cysteine;Tiopronin;2-Methyl-4-chlorophenoxybutyric acid;MCPB M+2ACN+2H;M+2ACN+2H;M+H+NH4 Multiple InChIKey=PWKSKIMOESPYIA-BYPYZUCNSA-N;NA;NA 123.5487 270.9 4;4;4 123.5503_286.6 3080987.1 1918820.9 2032988.4 4208899.6 3188907.9 3431942.7 3531327.8 3595174 4034519.2 3153382.2 3299892.9 3752140.3 2865743.2 3042389.6 3674116.7 3245641.1 2974682.8 3104786.6 3214770.8 3598090.4 3072503.6 3755764.9 3373605.4 2585372.3 2895251.2 4121896.9 3810649.4 3484838.1 3851102.6 2999594.9 3275992.3 2485002.7 3827196 2411647.3 3487839.4 3843787.6 3950628.6 3715155.7 2496808.1 2774561 3272649 3238633.9 2590908 3989994.1 3629702.9 3379009.3 2091819.4 2752652.7 3438447.4 4446658 4379700.1 3045794.7 3561979 4170049.4 3259438.9 3644775.9 4090007.3 4010357.8 3675748.5 3309623 4212277.6 3668706.6 3484096.9 2854393.5 2862691.3 3664325.2 3810748.3 3458221.6 4162583 3030827.1 4047066.7 2433940.2 3798974.6 4080671.3 3172776.5 2273561.1 2596426.2 3533690.6 2596509.7 3872238.8 3995730.6 2857564.4 2377598.2 3275107.9 3245038.9 3242568.4 3976385.7 3224483 3479959.4 3487558.1 2193279.7 2847417.7 3272473.1 2357117.2 3603164.3 1834482.7 2982420 2944015.6 3462782.4 2737827.9 2698759.3 3244755.4 2826484.8 3496944.7 3277917.1 3105324.3 3159757.9 2248520.9 2713344.3 2736973.9 3337805.8 2545307.1 2848147.9 3064116.8 3832102.2 3397717 3117409.5 3143151.9 3251951.7 3729648.6 2731883.3 2199094.1 2281875 3851846.5 3550714.4 2325065.2 2638995.3 3812562.6 3050053.5 3704682.2 3954844.8 2714817.4 3596383.5 3067877.4 3544699.9 3585484.6 3029171.3 4577825.8 3549857.2 2791506.1 4267866.1 3657523.6 4087904.5 4200514.6 3919587.6 4019321.3 4143056.1 2601770.4 2836426.2 3694173.3 3630967.5 3032866.4 3281361.2 5029399 3644241.9 3681099.5 3058250 1761136.3 3289507.2 3364938.1 2636199.1 2949218.7 3348969.6 3594066.8 2266714.3 3199200.2 3572809.1 4157587.4 3776079.3 4365250.7 3752301.5 3180153.5 2506187.4 3384414.3 2594485.5 3634270.1 3920966.2 3495023.5 2964926.1 3297854.1 3954073.6 3733100.4 2360014.7 3143845.3 3539074 2927877.1 3096989.4 3427720.5 1954298.9 3364963.4 3385362.9 3460418 3046111.6 3474422.7 3731546 2907402.3 3147627.3 3396683.2 3028584.5 3594196.7 3687838.3 1469639.6 2502970.7 2635445.8 3904456 3325206.9 3322033.5 3852215.3 3379591 3358567.7 2676390.6 3468683.6 3218034.6 3019886.2 2900812.2 2964252.1 3555163.6 3708120 3232545.5 3487099.9 3300311.8 3799326 3462022.3 3523502.7 2073234.3 2609104.5 3732785.2 3643391.2 3274152.2 3094864.1 3116693.1 3693079.7 3173887.5 1632017.2 3003304.9 3360752.2 3780617.2 3061202 3524667.9 4128074.2 3742559.3 2689922.5 4184461.4 2719840.5 3348183.8 3777668.8 4034534.1 123.5503_286.6 - - - - - 123.5503 286.6 4 123.9279_50.6 1563313.8 4645205.9 4208689.1 4439787.7 831505.3 1362782.2 3424158.4 2381071.6 1230785.5 1180740.1 2027804.3 1456164.2 1289176 1385857.5 1688195.1 1226301.6 991844.3 953833.1 1312048.5 1432213.2 1347223.3 1106712.5 996532 1599701.3 1548125.4 4396666.4 4245069.4 2807166.6 1335822.6 1491937.7 1208458 1261314.4 1703634.3 1167487.3 644035.4 1237429.8 1594206.3 1494752.9 1660752.6 978953.7 1212160.2 716594.4 1218375.9 1034709.5 923057.6 1248711.2 1223139.8 966211.5 4346342.9 4601692.7 4694420.9 4788680.4 3598333.4 3669722.1 1318756.9 1540721.9 1346467.2 1396739.8 1449427.2 1187911.5 1548598.3 935404.9 1663070.8 1272901.4 983876.8 3900002.8 1534292.4 1439656 1148908.5 1149427 1466995.9 1794296.5 1016654.2 1114374.5 3666057.9 3205014.2 855438 1379629.3 931356.4 930986.3 1151613.4 1996288 4682498.1 825889.3 772268.3 977787.9 920946.6 744197.8 1063866.8 1923137.4 3204175.3 1310319.4 2798535.8 888346.8 865555.4 834750.6 1559661.9 4000081.7 3992973.5 4414454.5 5761730.4 3598463.6 3759241.7 1444746.4 1930298.1 1072089.5 1019092.9 1406098.8 1880362.7 4465992.4 1518995.1 1192552.3 1532658.1 1245207.7 1249909.9 3562411.5 1184415.7 1150280.1 963783.3 1375538.1 702299.9 2375545.9 1083387 3629684.8 1669073.4 5270219.2 0 1167103 1155581.7 1565536.7 1100144.7 1295844.7 741183.3 912217.3 1130444.4 1134213.4 917373.9 0 1439377.7 1163274.4 720593.6 1882038.1 1082208.8 904120.9 2023247.3 826292.5 3293598.8 3011315.9 3172060.8 3898880.1 3315658.2 3467486.7 2075191.4 891801.1 957421.9 1221403.4 1393244.8 1213536.4 2399182.4 745637.2 1095554.5 795870.4 1383875.2 1634606.4 2986575.7 2651348.9 1085421 713271.5 1305398.6 962190.3 2861018.5 920256.1 1382665 3803969.4 4497653.1 1273099.4 1388549.4 1148116.9 2608321.4 1175668 1411289 1096249.2 1062049.8 1378537.3 2835383.8 1189756.7 3306861.4 1144867.2 889766.6 823664.9 785362.9 862758.5 1086504 1089408.7 829807.6 842033.2 3739002.8 3700538.8 5650438.3 5647939.4 3546909.2 3922130.6 1171840.1 1354395.6 1370651.6 992989.6 1137229.7 1584790.1 1365462.7 1516429.6 1439956.5 1364306.1 1692499.8 1282247.6 4579276.5 1117910.8 960792.6 1719488.2 1525480.7 1334319.6 1096852.9 1367952.3 3337502.4 3716058.1 1292316.4 1209304.5 1358875.4 1018525.5 1396847.8 1151098.3 994946.1 2268389.8 1067325 1128752 0 1117540 1217544.7 2302215.2 1221970.4 1077414.2 961442.1 911697.2 810495.2 3482409.7 3481702.8 5651796.2 1119158.3 123.9279_50.6 - - - - - 123.9279 50.6 4 123.9408_46 3399332.7 0 0 2881918.1 25272787.3 6736335.8 0 0 3385522.1 5614490.2 3034806 7582607.6 0 2161079.9 1685337 0 2292115.4 2256414.2 1394639.9 2499824 4263928 7081931.7 2611487.2 5856369.3 1794537.1 6346729.4 0 0 4905018.4 7671847.7 2422249.2 13165321.2 893255.3 2239484.7 4852897.1 11038922 2296405.1 9668669.3 317071.2 7439084.9 5966772.1 5883599.4 7983674.5 16663840.9 6065210.4 6490127.7 2466937.5 6135252.2 1593852.7 1432438.1 0 3562532.1 0 0 8478147.5 231834 0 2579431.9 628447.8 4240446.9 12725433 4993443.8 5076984.1 4425832.2 3632077.8 9233059.5 12611921.4 0 3611728.5 1655042.5 14418764.8 7405914.6 10184231.4 1005192.1 2382469.5 1630902.5 9495325.7 7209543.1 2185824.2 0 784726.9 5054849.1 15315082.2 7396235.3 734563.3 10454947.9 1969806.9 8187005.4 13893692 2478493.1 0 4530848.9 208460.3 438978.8 8829734.9 863501.7 6422930.3 8070051.8 5362057.7 0 0 2760359.1 1939470.8 5187249 3973200.4 2555573.4 4758053.1 5322989.2 2907494.4 4839402.4 4223428.3 3531885.1 5152323.9 3318975.1 6445383 8473328.9 2909860.4 4055768.1 7776239.6 3653512.2 3229534.7 3409436.7 3005896.7 4087890 2758483.6 4114535.2 3071271.5 7047782.8 2927560.6 3331283.4 3301059.6 3966991.3 5736628.9 4967133.1 3643770.7 34118641.4 6544636.3 1737401.3 5007070.1 3832051.2 5756995.8 2828513.5 3069321.8 3912110.4 21496506 8375755.9 4314895.8 4690235.7 0 0 7072215.6 1852517.6 6157456.2 9037917.3 0 21358799.6 3237067 0 8614524 1709189.5 2407104.4 11426268.1 11505177.7 2234061.7 15114134.1 1580948.4 3113464.3 1592398.4 1160353.8 3307597.4 2993877.5 11262854.1 2079257.2 2576511.4 0 0 5831064.8 2984859.3 2438466.8 12690224.8 1140988.5 1747421.9 2277523.3 827284.9 3198447.7 9095341.8 1889339.9 4825984.9 3178613 7020559.7 10279296.6 1935656.9 10889949.2 6533756.4 12589950.8 2520255.3 7125116.8 488444.8 0 5404849.8 16907778.5 0 3058835.2 11340731 2092882.9 6151413.2 945269.7 3016700.1 4611793.9 3055990.1 7259766.8 1086838.1 5589702.2 5172519.5 43859.1 1535457.5 3731897.2 20953657 1739269.8 3167216.7 4161921.1 1605170.4 1524616.7 1424693.6 1397492.9 1748685.3 2508819.1 2273453.9 7239668.9 3560132.4 16999380.4 1843074.7 16369220.3 4907536.8 0 2840399.7 4188227.6 2970716.5 6261125.6 12352011.4 9104132.2 1552176.6 2867057.8 5022894.5 1234663.6 5120135.7 10666339.3 123.9408_46 - - - - - 123.9408 46 4 123.9549_110.4 0 0 0 0 0 0 0 0 0 0 0 245168.9 77543.9 60897.3 513446.9 91313.7 101497 226069.1 99152.6 55836.2 61814.3 78891 83615.4 813999.7 134194 0 0 0 0 0 0 48660.8 52217.6 66120.2 0 0 86849.9 232786.2 339692 88280 193811.5 0 325079.4 91067 0 464088.2 218020.8 106160.2 0 0 0 0 0 0 0 0 0 0 0 0 0 84325.9 0 70398.7 70908.9 911691.9 0 0 579289.5 0 102084.5 99291.5 134446.4 212855.5 0 0 0 0 0 113582.6 72496.9 0 0 68758.2 0 127927 141292.5 86730.5 109194 112776.4 144198.4 119703.5 223506.2 150991.2 109465.5 293202.7 198504.2 0 0 0 0 0 0 0 0 0 0 0 0 548707.4 0 0 36928.5 47281 0 84584.1 175869.2 93482.4 180813.7 185218.5 157039.8 156419.1 172774.9 0 0 55632.4 123332.1 185217.5 135070 566026.9 138831.5 175842.5 184688.6 203179.7 256949.5 0 204976.7 484673.9 248168.5 273676.9 281591.2 214487 251474.9 261567.5 0 219024.1 0 0 0 0 0 0 0 0 0 18889.5 72732.1 459573.2 58746.7 80935.6 117093.4 128932 138256.3 215507.8 706880.5 52578.7 136548.8 214421.4 160036 160798 190179.6 212093.2 230260 0 0 0 0 33250 79338.2 9814.8 81187.9 190522.8 248155.3 166725.1 164521.8 574074.1 223365.1 230000.3 133344.8 217781.2 175240 287693.3 271017.1 618981.2 194458.4 246019 0 0 0 0 0 0 0 0 74314.7 301214.7 43547.8 109015.7 103206.5 75916.9 787614.1 25115.9 0 24881.1 73294.4 0 152803.9 42471.8 0 81871.7 483230.4 175582.2 0 0 0 214948.8 33632.6 417127.4 82961.8 84141.6 140525.2 209388 212871.9 141502.6 398522.7 240044.9 225070.4 171916 279870.5 332084.3 259636.6 312529.4 254801.8 0 0 0 0 123.9549_110.4 - - - - - 123.9549 110.4 4 123.9715_55.7 49305720.2 21981195.1 20102429.1 17728687.5 21934681.7 23710894.3 24180866.2 22465161.3 23038196.7 22327935.2 24122733.7 22535205.5 24313091.2 23255031.5 22916179.9 23419361.6 22210776.6 23250803.5 23257923.8 22261208.3 22511031.7 23467106.7 23029300 23737959.6 23711229.7 19604642.8 19025046.4 22812795.4 24645532.2 25196442.2 23298524.3 24567227.2 23049860.8 22779123 25853052.6 22290343.8 23023641.3 23358328.5 22308969.4 22070888.8 24131805 22381533 22325982.1 21072074.2 21704800.4 24765499.8 21771696.8 21394611.7 17400994.4 17688498.5 17122078 20131219.3 21415199.3 20329660.1 25408437.5 26543670.8 24777746.7 23459411.5 27163522.6 24841630.9 29428580.3 29998335.7 26344810.1 24114581.9 26554597.3 29738564.6 26260949.2 24740918.3 27452532.8 27678525.2 24282099.3 22588405.4 20581520 24984820.9 17362153.1 17420530.9 23161391.2 22774015.3 21718454 23842589 24148733.7 27363856.6 31753865.5 20151468.4 23459228.6 19947075.8 20600279.3 20975629.5 21308517.2 19972174.2 23362542.9 20152114.1 16606572.1 23916597.3 21968866.1 21473477.1 20575889.5 15671437.7 13119189.2 12904745.1 18731754.9 15341472.9 15149505.7 25493740.1 24658097.6 23371869.8 24414911 21988936.5 22713537.3 24107787.4 25315714.6 22421984.6 22385561.5 22797396.7 24421904.5 20016999.6 24486232.6 21567865.2 21711567.3 22820066 21969204.4 26069971.9 20447495.5 14923687.1 23587519 20350059.7 41475260.3 19762995.1 20547861.6 18213767.5 21399006.8 20803235.6 23940104.9 23173065.5 19495678.9 24988169.8 20471115.1 0 19879913.6 22554761.4 21096430.2 21996550.4 22029763.4 18582779.6 24888159.3 28054842.7 22024136.8 24166423.6 22365539 16372784.8 22519168.4 9002839.3 21377755 21435768.9 22140578.6 23849864.8 19065262.8 20288268.4 17496840.2 25308223.9 21708279.3 20611168.2 24475830.2 22083914.4 29782915.3 31462503.2 24865506.6 19927320.2 26550474.3 25263167.5 26252875.1 26143045.1 23229521 21505471.6 11932239.5 23693900.9 23468571.4 23645771.9 23084584.8 25807426.4 26298963.4 21659655.4 20485741.1 21384887.8 22994075.5 20253418.7 26660940.7 20880687.2 24349519 22619933.2 23146516 23873894.6 20922403.5 21523500.8 24051040.3 22934067 25414298.1 26117334.3 14709266.9 17333281.6 16947738.4 16709058.6 25134620.6 27721750.9 28950790.7 26069227.1 27202506 25513688.3 25672054.7 23416127.6 24151710.4 24630977.9 22992135.3 24527046.5 23134482.6 26008796.4 22505656.2 23403561.9 20492200.9 24703647.8 24074605.5 24519609.9 19597992.9 16737676.7 24641905.2 24883264 25186001.9 23897995.1 21370408.6 22912001.4 22368027.4 18375592.1 21479167.6 21867404 39383779.5 19426222.3 19925202.1 21779605 22365277.3 22470710.6 23209832.6 23667533.8 21494691.7 16438103.4 15434908.3 13718011.2 22079267.4 123.9715_55.7 C18751 Nitrapyrin M+H+NH4 Unique NA 123.9715 55.7 4 124.0244_98.8 427336.6 3013090.6 2772135.1 2636176.6 1058851.5 728559.9 1313238.2 884140.3 974759.4 720430 1223787 1045936.8 677921.4 965142.7 1000109.6 650112.9 922277.5 796653.7 541235.5 653421 822383.2 855676.4 785807.2 1085626.5 729510.9 3580053.5 3330542.7 774827.1 1097401.9 921459.6 843505.7 713475.9 916017.4 1129133.9 1436883.6 1026400.8 857097.8 1003260.6 1256379.5 548429.9 925567.5 779673.7 930297 801516.9 1255345.4 1602696.1 1114463.8 752415.5 2025973.1 1945351.4 3324488.3 2705261.7 2939531.6 2854758.5 773506.2 723508.2 934481.5 868653.3 907791.7 901854.5 984369.5 940866.2 1060233.8 1009881.2 1394071.2 976548.9 794445.8 759922.3 886716.3 1135301.4 695540.9 861202.3 1074077.3 1089492.6 3916181.5 3963359 1083308.1 1524068.2 1048271 1018345.2 844905.6 1545020.7 1458492.3 1248848.9 911379.4 994525.3 815976.4 895762.3 770426.4 647040.1 1208848.6 656529.2 595518.5 847313.4 987585.9 1257144.6 913414.6 2510373.3 2489065.3 3816831.4 4543297.9 3344534.5 3518254.5 1420186.9 1013880.2 1011486.6 848537.7 752175 880698.8 1044206.1 1179417.2 1373227.7 1071612.5 912663.8 950223.1 815564.8 637450.1 823357.7 877120.8 664197.4 933772.5 837276.9 711917.7 1847759.2 952674.9 723992.7 1340575.7 981966.8 903123.6 978704.1 662342.4 746359.1 765980.4 813200.6 572236.7 885388.2 849032.8 1769685.2 834729.4 1010637.4 1010408.4 678437.6 990379.2 711187.4 904508.5 1605363 2899982.5 2821378.9 2901288.4 2020265.5 3922807.4 87988.6 767852.5 401731 944968.5 591683.6 410902.8 1233348.8 572054.1 797624.5 743935.9 895054.1 860907.1 805965.4 499942.1 1324455 1148361.7 780181.9 1251067.9 1148362.3 1102403.1 1164697.9 1048725.3 3392299.7 615886.9 823875.9 958760.8 1658323.3 1001703.2 1560788.6 1189596.4 1157391.5 870374.3 903571.9 1114621.1 943905.1 1551489.3 865691.1 1715886.7 997725.4 794914.4 1024213.3 974813.4 1046982.7 1029416.4 1066434.2 2868197.5 1918554.4 3294188.8 2879520.9 2099300.9 2188301.2 861137.5 807636.6 1256006.9 1214458.6 896989 1000332.3 1079382.7 609888.5 1085662.2 1062386.3 359015.8 1159947.7 942351.4 1317748.3 962857.6 1258729.5 569821.3 884592.4 957604.8 1279092.3 5066835.8 3331895.7 1417492.4 978815.6 1611184.4 1260455.8 943332.8 758710.7 854514.2 460304.9 700837.4 773311.5 1649315.8 453665 929154.7 1534954.8 806598.7 612590 671282.5 722128.4 1053090.3 2029026.6 1496112.5 1780409.7 679956.3 124.0244_98.8 C19046;C19049 Chloranocryl;Cypromid M+H+NH4;M+H+NH4 Multiple NA;NA 124.0244 98.8 4;4 124.0374_98.3 1126422.1 9531515.3 8569059 8645185.3 2975613.1 2186534.4 2670796.8 2392813.9 2623581.5 2193069.7 2586143.4 2187782.7 1671450.7 1436384.6 2866355.2 1988186.1 2393253.6 2828044.9 2347628.6 2512621.7 2507935.2 2482199.4 1854670.6 2711464.6 2055287.9 9949462.9 10420651.1 1406763.1 3240783.9 2055863.7 2514039.9 1642269 2991119.6 2855311.3 3697576.6 2703795.2 3210540.8 2651303.9 3105568.5 2027479.4 2938276.7 2540029.9 3051348.6 2604315.5 3916861.1 3819677.3 4060007.2 2524390.5 6798665.4 6385878.6 13393789.8 11691936.3 11626657.7 11545744.7 2252946.4 2208947 2839995.8 2938479.2 2305971.9 2342651.1 2904304 2583543.7 2612646.2 2451627.3 3326948.2 2717972.8 2429217.7 2172115.5 2407744.2 3115870.8 1980466.3 2265703.2 2679229.5 2528987.6 10544598.3 10911634.4 2631954.7 3385512.1 2876795.3 2699045.1 2515075.7 3368102.5 3601312.4 3202543.8 2339297.8 2412417.3 2515040.6 2420745 2542733.8 1999354.1 2790141.2 2213747.3 1723265.5 2221749.6 2849125.1 2810401.1 2652758.2 6766027.8 6895333.4 11087110 13394721.2 9254016.9 9141349.7 0 2699831.3 2673668.9 3055589.8 2416829.4 2296984.3 2940858.7 3184810.7 3209497.2 2859397 2800084.4 3217235.3 2649528.5 2419406.5 2144670.9 2403332.8 1843622.4 2576026.8 2935094.7 2508169.2 6394086.5 3003816.8 2403742.3 3126715 2543154.9 2538952.1 2458573.4 1829740.9 2287045.5 2431693.5 2900158.1 1617426.5 2288541.8 2301577.3 3125203.4 2426141.6 3036613.6 2976392.9 2504604.6 2881566 2029898.3 2979592.4 3508106 9833633.9 9274243.9 14258782.8 9837375.8 11482377 1182362.1 1498890.9 1732183.3 1900251.3 1567103.1 1673372.8 2621217.5 1938639.8 2082275.6 1878355.1 2966259.4 1823339.1 0 1910758 3443816.5 2355275.3 3128209.8 3195055.7 2962686 3084618.9 2972293.4 1456019.8 12533836 2222492.4 2563568.1 3456807.8 3304203.9 2481323 3828850.5 4220605.1 3737155.7 1646295.7 2970211.6 2949080.8 2742457.9 3378179.6 2342244.2 4452358.3 2307314.9 3369537.1 3194965.5 2902742.3 3294673.7 2869018.2 3103719.6 8609562.6 4220159.4 11560905 12705592.8 8019648.3 7882664.3 3306565.2 1978145.5 3050688.8 3271314.9 2580625.4 2502437.7 2472136.6 1897774 3198249.2 2984931.6 387288.8 2183633.4 3012886.9 3166609.6 2617812.2 3094004.4 1857371.5 3143826.6 2696147 3027669.2 12560033.1 11983123.7 3540167 3359439.1 3543786.1 2722093.1 2393681.8 2321338 2710366 1578208.8 2478765.8 2688631.5 2181866.8 1977568.1 0 3554111.5 2400981.6 2096132.8 1498348.4 1758518.7 2593386.3 5822584.8 4523637.8 6393820.3 2492605.1 124.0374_98.3 C00033;C00266;C01234;C02926;C03090;C07509;C08267;C11106;C17234;C19456;C19777 Acetate;Acetic acid;Ethanoic acid;Glycolaldehyde;Hydroxyacetaldehyde;1-Aminocyclopropane-1-carboxylate;1-Aminocyclopropane-1-carboxylic acid;Homoserine lactone;2-Aminobutan-4-olide;5-Phosphoribosylamine;5-Phospho-beta-D-ribosylamine;5-Phospho-D-ribosylamine;5-Phosphoribosyl-1-amine;Diacetylmonoxime;23-Butanedione monoxime;L-Azetidine 2-carboxylic acid;Azetidyl-2-carboxylic acid;(S)-(-)-Azetidine-2-carboxylic acid;3-Oxobutanamide;Acetoacetamide;AAA;2-Aminobut-2-enoate;(2Z)-2-Aminobut-2-enoic acid;2-Ammoniobut-2-enoate;N-Methylolacrylamide;N-(Hydroxymethyl)acrylamide;L-Homoserine lactone M+ACN+Na;M+ACN+Na;M+Na;M+Na;M+H+NH4;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na Multiple InChIKey=QTBSBXVTEAMEQO-UHFFFAOYSA-N;InChIKey=WGCNASOHLSPBMP-UHFFFAOYSA-N;InChIKey=PAJPWUMXBYXFCZ-UHFFFAOYSA-N;InChIKey=QJPWUUJVYOJNMH-UHFFFAOYNA-N;InChIKey=SKCBPEVYGOQGJN-TXICZTDVSA-N;NA;NA;NA;NA;NA;NA 124.0374 98.3 4;4;4;4;4;4;4;4;4;4;4 124.0394_230.8 2679184.9 0 0 1351652 0 2146596.1 1936816.6 0 0 850139 0 2364620.6 0 0 0 2428729.3 0 0 2464739.8 0 0 0 0 0 0 0 0 1994728.2 0 0 2212403.5 0 0 2369193.6 0 0 2101054.6 0 0 2629361 0 3167337.8 0 2428503.6 0 0 0 0 2252303.5 0 0 0 0 0 0 0 0 1323819.3 1504149.6 0 2161344.2 3167616 0 1239166.9 0 1475484.4 0 1924287.6 0 1446716.7 0 2291062.6 0 0 2727285.6 0 0 0 2189729.3 0 2434613.5 0 0 4195532.7 0 0 2089254.1 0 0 2627746.4 1680501.2 2790680.2 1719771.1 2771053.3 0 0 2501071 0 0 0 0 0 0 0 2702091.9 0 2888847 2138226.6 0 1005622.7 1621901 0 0 2811810.5 1389779.4 0 2297515.1 3614344.9 0 3183660.2 5238325.4 1840768.3 0 0 2590737.4 0 0 0 0 4358490.3 2892911.9 0 1998732.2 2029408.9 2575875.9 2101044.6 0 2866007.2 0 0 0 1561409.2 1796693.6 1162839.7 3404708.6 0 0 2068751.3 0 0 1734882.3 1202842.3 2948766.6 3348290.2 1830890.1 2418004.1 2700262.8 1882307.6 0 1449504.9 2190515.4 1606015.2 0 0 2529401.3 2359940.6 923936.6 0 3655542.6 1911607.3 1529068.9 1970219.8 2530461.2 0 3202997.1 2630500.1 5799099.1 2596129.3 0 2903857.8 3534066.1 0 1675856.8 0 1778041.5 4078205.2 1431992.7 2550275.2 2373674.7 2490626.3 3244958.8 1230055.6 4180720.7 0 2530309.9 2531287.9 0 2725497.3 4445385.9 0 0 380013.7 3996510.7 0 0 1976404.9 0 0 1609623.8 2264764.4 0 0 2754069.7 4488716 3038399.2 2946046.7 2006222.1 2480979.7 0 2592033.3 1559640.9 2724915.5 0 2788551.3 3590630.3 1964359.2 0 4299246.2 4275495.3 2457393.8 0 2162627.6 2354784.4 1652255.3 1916137.5 2652876.6 0 2688933.8 0 4173145.9 2562333.8 2995467.8 0 0 3537249.4 0 0 124.0394_230.8 C00253;C06813;C07446;C10164 Nicotinate;Nicotinic acid;Niacin;3-Pyridinecarboxylic acid;Nitrobenzene;Nitrobenzol;Isonicotinic acid;Picolinic acid;2-Pyridinecarboxylic acid M+H;M+H;M+H;M+H Multiple InChIKey=PVNIIMVLHYAWGP-UHFFFAOYSA-N;InChIKey=LQNUZADURLCDLV-UHFFFAOYSA-N;InChIKey=TWBYWOBDOCUKOW-UHFFFAOYSA-N;InChIKey=SIOXPEMLGUPBBT-UHFFFAOYSA-N 124.0394 230.8 3;3;3;3 124.0412_101.9 31040017.2 187956154.5 163463638.1 165168300.4 63641867.2 47951013.1 55591827.3 44817039.2 57771730.7 47934413.9 52958129.2 47074066.7 38512352 41403398 56292778.1 37986921.4 52027947.4 60567745.6 49690728.8 50676336.7 57649758.5 50454476.4 44049589.9 56903878.1 43244464.8 197406781.6 190045371.1 36673372 66621538.1 41855583.1 50432711.4 41737858.5 57980598.8 58889796.3 75808952.7 55682646.3 60625280.1 55586475 59525581.2 44454882.9 61892137.1 51884890.7 62680791 58296657.6 72183543.5 75391016.8 78606904.7 63930856.4 133296608.2 122301108.6 262431620.5 222555662.3 230964070 226072375.4 49575781.5 48889277.3 55920816.6 57618177.9 47472374.9 50599576.6 57699228 50084141.2 57210490.1 51694058.6 66236628.8 56431981.6 51082719.5 48393806.2 52245086.3 62403351 44800801.1 48907390.1 55426425.8 61443623.2 208366329.5 209166098.5 55749020.4 70148253.8 57317798.3 57839276.3 54335979.5 70868826.8 74174570.9 66220068 52187170 54743796.5 51762798.9 52907041.7 53996518.6 43586213.7 55644670.1 47792014.1 40173440.8 47446943.7 61775774.4 61507765.3 56987017 124206843.5 127878815.9 201813820.2 245767081.5 174236998.1 164712897.4 65932530.9 59973430.4 59479080.1 62733151.8 50909220.7 54545919.5 63061605.5 63156472.4 67598794.2 64587454.1 58064995.2 63824746.8 56185849.8 49709681.4 43700725.9 49076376.7 44973433.5 54719277.9 59812197 52111591.3 117356638.4 59599880 50765663.3 64002237.1 62401349.5 53507170.1 57942908.3 37355721 50229423 54031548.9 61256679 36720568.7 46544856.5 50997433.1 69330886.4 51176121.3 60906675.3 58373622.7 49463598.1 61438165.5 47175839.7 60479342.4 74209619.4 180042939.6 182020562.1 298081979.9 183977757.1 235651084.8 34040016.6 35316163.4 37560995.8 39351997.6 27065096.1 34122888.4 56206341.3 39753988.6 46079459.8 45862828.8 60709495 39411513.2 43584753.5 42506936.7 86746498.2 47334918.5 55248080.8 72794133.2 59536361.9 69825950.7 65942937.2 54327109.7 246130283.7 49193565.4 51929504.6 65824326.4 65754217.7 69602836.9 74025702 80552502 74456989.8 51920695.4 62703857.7 63428029.7 63772013.5 64341538.1 51036196.5 92728735.9 49229596.1 67292169.4 66929534.4 66994044.5 65552763 55918025.5 61116476.1 153961466.4 77385735.9 214160067.1 246376034.2 151701756.3 141996298.9 63699872.5 45950277.7 61430503.9 72690827.5 53329130.5 54930379.5 61104214 44371697.4 66597386.5 57669428.9 15977938.1 56475097.7 58761177.8 63796317 60353801.4 66061239.4 39035030.1 57008493.3 59635429.6 63089713.5 244513801.1 234691526.7 75790489.9 64651472 65345220.6 62788928.2 51882081.8 56191649.2 58830831.3 31142961.4 47237119.9 55990770.8 41949727.4 41360575.5 66626296.7 78438776.7 51731920.4 44488048.4 39298495.8 39289294.1 62689341.1 109240789.3 91528412.2 118923604 51347987.6 124.0412_101.9 C00651;C03623 4-Methylene-L-glutamate;N-Methyl-2-oxoglutaramate M+H-2H2O;M+H-2H2O Multiple InChIKey=RCCMXKJGURLWPB-UHFFFAOYNA-N;NA 124.0412 101.9 4;4 124.0438_287 1911724.3 7742098.4 6845571 6862758.5 3568315.8 2234443.4 2902450 2439185.9 2942755.2 2131056.8 3317979.2 3229964.2 2627830.7 2194117.7 3373767.4 2970473.6 3657689.6 3206785 2636232.2 3421517.1 3613609.8 3152633.2 3071102.6 3768664.9 3322626.2 6377171.1 6701511.8 2672954.3 3618057.2 3231861.5 3488490.4 2935757.4 4011059.1 3879161.9 4157604.1 3859782.4 3857163.8 3952339.8 3891007.5 2429420.5 3844798.4 3608799.3 4034082.9 3743981.4 4587101 4481429.2 4858471.4 3974262.5 6058597.6 5940542.7 5845327.6 4729956.1 2476050.8 3063787 4935106.8 4711549.6 4023019.7 466384.3 5303696.8 4450767.5 4280513.4 5412907.7 5936074.4 3688242.9 4084713.2 4707549.9 4862435.8 3940598.4 3420873.5 5530982.6 3681947.9 4748662.9 3126755.1 5605237 2680130.9 2269826.4 4100250.6 6334911.4 3001115.8 3131258.9 2569890.9 6037510 5975654.2 5106899.7 2769407.2 3140828.9 3697882.5 1181595.7 2633638.7 1815928.6 2698170.8 2021943.6 2415623.3 3308877.9 4282344.8 3063640.6 3521094.8 2909126.8 3727670 2743485.7 3726264.1 4105976 3621266.5 2363836.6 3679877.1 5267701.7 2189551.3 2304749.8 4653960.3 4621921.6 4647414.7 3459548.8 3269864.4 4843995.7 3358192.8 4219348.8 4555662.6 2774352.4 1585247.3 3987927.6 3095557.8 4647123.4 2712833.9 2915834.9 3533318.7 4110240.8 2016672.3 1520420.3 3788653.3 3936411.6 2805787.2 3565246.3 404844 5740293.6 3224397 1784685.1 3612604.4 4637908.4 2685287.5 259772.1 2695463.9 5504208.3 4994386.2 4030978.7 4221335.8 5594366.6 4458140.2 4932470.1 3923657 5158275.1 3331442.8 5685661.1 4321671.8 4447452.6 3183047.1 4233617 4679128.1 5078347.8 2219913 3575558.7 4445269.3 4053136.2 4158561.7 4389881.3 3682774.9 3629063.6 1766582.8 741875.7 4471888.2 3567755.1 4995218.4 3919264.6 3593836.5 4325654 3869412.9 4378809.8 2677986.2 5247741.1 3518267.5 5076951.1 3410231.8 4480987.4 2077183 2775572.4 3826174.8 1467241.9 3279190.2 366.3 4307701.6 2628981.4 3444770.8 1039976.1 3188203.7 4704419.4 4200479.3 2660197.8 3626323.3 2932696 2650004.7 3459873 3053824.8 3282573.9 5246412.1 4227456.5 5177437.7 5136191.9 499836 5178107.8 1241190.8 4530999.2 3750489 3511200.7 1851619.1 3334711.6 4951529.8 3681126 1495569.2 3090266.4 1484715.2 5019619.7 4508525.9 1790666.8 3000911.3 2649757.2 3661469 4413826.6 4513179.8 5135731 3847614.9 1619853.9 4365196 4013316.1 2648285.8 3332188.8 3558151.9 3929209.1 4474657.6 4813467.7 4324151.6 1932826.1 2133975.2 4246343.5 3354580.9 3984228.6 3638385 4453091.2 4340616.7 124.0438_287 C03173;C06821 S-Methylthioglycolate;(Methylthio)acetic acid;Amiloride M+NH4;M+H+NH4 Multiple InChIKey=HZYCAKGEXXKCDM-UHFFFAOYSA-N;InChIKey=XSDQTOBWRPYKKA-UHFFFAOYSA-N 124.0438 287 4;4 124.0507_71.1 67076.3 1933417.3 8841340.5 5519672.2 349690.5 911777.7 469937 789651 596872.8 520412.9 0 823791.5 622223.3 734068.8 1132742.2 795562.8 1042547.7 468531.5 639472.2 237800.9 240748.6 369915 1052909.6 0 375136.7 0 0 1322582.6 617871.9 0 1068999.6 1541553.7 1251671.6 416762.1 543187.5 428985.8 0 366234.3 927808.6 737197.5 350330.4 852162.7 1422314.6 380557.8 245223.2 845101.1 587424.9 357723.5 5006483.1 5049149.8 74289.8 6184049.4 0 0 501362.8 921029.9 707973.5 649160 562371.2 571783.9 356704.5 0 623587.1 561331.8 1931425.4 592966.2 758022 900593.1 479932.1 553392.6 9955009.1 775951.6 488972.9 765892.7 0 4243168.4 304156.5 1201288.7 481350.1 519060.4 0 458191.7 455614 797716.6 545953 727734 424116.4 535083.6 803970.1 997250.2 432038.9 0 997571.9 686151.8 429710 2064735.6 479210.3 1011068 238858.9 813051.7 515255.7 2068608.9 0 759285.6 435568.2 605796.2 509802.7 601205 469583.7 547800 671111.6 701499.6 583733.8 512013 767136.7 550583.5 1080387.5 0 593685.3 587318.9 3339043.2 0 452028.8 0 400578.9 493621.2 0 508037.4 1011213 743652.6 680049.4 7727309.9 565906.6 680114.1 619449.3 5954922.5 627339.4 0 563853.5 676059.9 587438.8 452741.9 415343.2 605760.3 552805.5 452044.6 7546336.7 0 464800.4 225271.8 8524636.4 0 988280.1 3667287.2 1785095.1 486267.4 350765.6 432281 916221 1870676.7 954762.6 653799.3 1564972.6 632987.4 4834691.6 659981 607453.9 252398.5 0 324455.2 496802.3 513698.5 387711.3 403806.1 172327.3 35818.9 5062204.8 191245.8 560848.6 720679.7 0 406822.1 283523 531499 1001630.8 966157.9 860928.8 654690.9 714844.9 809589.8 498250.3 498860.1 577564 461413.5 167720.1 287687.6 5790652.6 0 97018.6 4954676.3 1179676.2 0 351135.8 436550.7 485562.8 977384.6 1415646.1 676494.7 541180.2 0 0 581453.8 2109444.3 631276.6 735967.3 891519.8 363457.9 498833.6 386295 427590.9 760918.1 559174.8 0 9363243 1102171.3 826505.1 0 464587.4 515493.1 321276.8 759546.4 1243877.7 587279.6 374969.4 0 319293.5 364741.4 460729.8 0 357886.9 350398 794447.6 323423.2 0 0 1215635.9 4275937.9 124.0507_71.1 C01956 Pyrazinamide;Pyrazinoic acid amide M+H Unique InChIKey=XENWQEOTDAQROM-UHFFFAOYSA-N 124.0507 71.1 3 124.0587_36.2 0 2923875.9 0 0 0 2727637.8 0 1603345.2 2987112.1 3837856.5 0 1328901.5 0 3468857.9 3884002.5 0 0 4879036.4 0 0 0 2908668.1 6909872.3 2803596.6 0 0 0 10353895.9 0 0 0 341646.2 5420622.1 0 9927246.2 0 1394121.1 0 2207033.8 0 2050975.1 2513370.6 1982512.3 0 6719233.3 12602181.2 0 2443310.1 0 0 2940389.8 3259967.9 0 0 2411686.5 2070140.9 1937503.5 2024293.3 0 11683557.3 0 3967940.8 3564850.3 2373897.8 0 0 6038805.9 4538802 0 0 8421986.2 3473166.5 1256540.8 0 0 0 0 4560521.3 494022.7 788627.1 0 4251274.8 0 1894470.6 1527016.3 2941022 13065199.5 0 0 5157547.9 0 0 7896078.3 3190428.1 8427721 984981.9 2901335.9 0 0 2282649.1 2922635.5 208158 0 2619008.3 4552916.9 2711933.1 2091665.8 1853100.6 0 3052518 0 6673517.2 4595834.7 11252726 1227380.4 4241635.3 0 2990242.4 0 1676141.6 5822814.8 3722517.2 2975708.3 0 1798767.2 0 1854422.1 0 0 1308216.6 0 2251719.7 0 10101524.9 0 0 3210567 342775.2 8724969.3 0 6322725.2 2274463.5 2014235 0 8148075.2 11196813.8 0 0 3364085 2984760.7 1854949 1033886.5 5329352.8 0 1290835.7 5547366.5 3802887.2 0 2450521.2 5167333.1 0 5709590.1 0 505152.8 11675139.2 10319897.5 147468 0 2336025.7 3267827.1 3785527.1 11044371.4 0 0 0 0 3043293.8 3168868.1 1233805.4 2657609.5 2758469.8 9317828 575833.8 0 1911323 9062135.4 1490621.8 4938821 0 5717375.8 0 3352602.5 0 2010699.3 4753006.4 2264653.2 9191719.2 0 2490346.9 3112062.6 0 0 1532386 0 0 2831712.3 2188079.2 2251509.4 4768568.3 2938095.2 0 0 2936506.8 10993549.1 10035108.2 0 0 0 2650380 4197687.5 1907838.9 3137742.1 0 2708427.3 0 2281525.2 5302392.4 1837014.1 0 3010109.6 2242495.4 9411390.7 8628482.1 0 3185441.8 0 2751412.7 2424520.2 1948880.5 2255962.1 2711986 5721614.2 0 14596371.1 7735557.6 2496758.4 0 124.0587_36.2 C03137;C07672;C07829;C10676 N-Acetyl-D-tryptophan;Biguanide;Guanylguanidine;Mephobarbital;gamma-Fagarine;Fagarine M+2H;M+Na;M+2H;M+H+NH4 Multiple NA;NA;InChIKey=ALARQZQTBTVLJV-UHFFFAOYSA-N;InChIKey=KFBCTNNQFGONHB-UHFFFAOYSA-N 124.0587 36.2 4;4;4;4 124.0758_22.2 10035076.8 3034613 5545495 5527320.7 452572.3 829523.1 1059419.2 1488408.1 1030190.4 2332256.8 1243727.7 1427225.4 1181122.6 488160.5 1082832.1 489764.3 513601.9 836933 1325188 490217.5 1683952.1 1232163.5 1391365.3 1157686.4 911635.6 5435846.7 5736715.7 958657 1007983.8 1343108.3 518088 895931.8 1757117.2 1706407.1 482824.2 1554735.2 537629.2 1604988.6 1194800.6 863753.6 1246273 1191126 1012210.6 503658 2487058.1 1718246.1 1091385.1 488049.5 5456548.1 5777451 3995951.9 3027767.3 5042975.6 4456699.6 3074002.2 1015006 1225119.8 1357620.3 2216433.6 1151536.7 439085.8 862979.6 951875.8 2635959.1 836664.1 0 3208969.6 0 2860369.2 243974.1 2135720.3 30736.3 1298273.8 940047.2 4787613.5 5827693.3 0 544982 717177.8 638487.7 5749949.6 500746.4 0 61842.6 2631541.7 3234912.1 2414189.6 888443.4 996273 483469.1 0 7281590.1 1481252 507060.1 27407.2 939987.9 451352.1 5403084.9 5677600.3 3648485.3 4016663 6503037.7 5705472.8 1683933.4 2094791 2046389.6 140052.2 1295555.1 246328.7 112533.3 1340642.2 4205433.1 1868243.5 85200.6 110389.1 4310175.7 2406634.5 2236725.1 590084.2 1763078.2 166836.6 2249200.3 1112191.7 6618298.4 154835.8 1774797.8 190801.6 643320.2 281768.6 97444.5 1573899.1 2042190.7 156631.8 4839360.8 1817821.1 1988113.6 177542.1 224417.7 1307675.1 94503.5 129024.7 4253882.7 739633.1 148168.5 160619 1563818.2 5349455.4 4495084.9 3334023.5 2802290.4 4220212.6 5448404.1 449929.7 3429870.9 0 711945.6 426446.7 0 309463.5 918608.8 230481 1548223.2 0 717568.4 5176510.1 640516.3 945877.3 371533.4 1582585.3 0 380487.4 1194614.3 0 5307372 5981314.4 342032.7 410762.5 1526005.3 2022647.3 6672270.8 1854341.8 2238355.9 370298.7 452575.3 3531974.6 1086652.3 3627809.9 1739878.7 1292198.8 0 1373628.9 811152.6 965948.7 3661502.9 2543858.6 5792158.3 4211467.4 2968850.2 5015428.7 4367083.5 6166977.3 4778881.1 1611763.9 252742.6 1217422.9 226223.8 729927.3 1001797.9 720784.2 603202.1 2665641.7 2203948.3 1166295.7 289028.1 655605.9 1071665 784429.7 243404.3 1083207.5 1337985.7 332400.2 1372938.7 5641769.6 6367195.9 1413964.5 618493.9 2105415.8 303625.2 1577109.9 1134672.1 249404.3 1939965.2 718838.4 1626602 652431 1540134.5 931254.7 787505.6 776372.5 322268.6 2821520.3 752886.6 651791.4 6203840 5488207.9 5154590.8 6701054 124.0758_22.2 C19191;C19326 ortho-Anisidine;o-Anisidine;para-Anisidine;1-Amino-4-methoxybenzene M+H;M+H Multiple NA;InChIKey=BHAAPTBBJKJZER-UHFFFAOYSA-N 124.0758 22.2 3;3 124.087_82.6 7904787.2 8078014.9 6496701.2 6774671.3 10335650.6 10210013.7 7926211.7 9020441.1 10896551.5 14649393.5 9488269.4 8045114.2 9286167.6 16454643.3 10417315 5237693.5 8496963.1 12679528.5 15125067.7 7981072.7 7493362.9 17718506.8 8536988.6 7580045.5 10064399.7 7863004.1 7326904.8 11947984.5 18799350.5 8968496.3 9420166.6 7714790.6 10099192.1 5844102.9 19768974.1 6748060.8 6687641.5 9947189.8 9884385.1 9815658.2 8776374.9 7955690.1 10059164.6 7581015.9 14199609.1 12759535.2 6786873.6 9405743.2 6851539 6058369 9192137.8 13262812.6 9628034.3 12531201 10869390.6 11539875.8 11871778.6 12512554.6 8674047.7 8200985 7960740.7 14046555.7 19152496.5 12551854.1 12488363.3 9366419.1 10035686.2 5146729.2 16913564.9 10104683.4 9252571.2 6144878.1 9490889.7 8236946.3 11656830.5 11627170.9 5671566.2 11519684 11489657.6 8604467.7 7183575 10842811.7 12524240.8 5447561.4 7547449.8 8996626.8 8372348.7 9370397.4 12206444 4604281.7 10729011.6 7755326.4 13153205.3 5278778.5 6624032.4 12881433.4 10683021.3 5543275.3 6106078.5 11258392.8 10686042.4 7601083.3 10076663.9 10503448.1 12102671.8 8516552.1 10596827.3 13158557.4 5513044 13756041.6 11325200.7 8855099.2 14802779.8 8670760.2 8087269.2 10728610 7643056.1 5858810.3 13322114.4 8658560.9 7585485 9602822.4 9804282 5156248.5 6046171.2 8626281.2 9290772.6 8805106.8 4867026.6 12801899 6520378.4 13825752.1 10904011.8 10107801.7 7655060.8 7683387.3 14788911.7 7851897.7 12330161.2 5779532.2 12221286.8 14467337.4 7476860.9 7835650.5 12013024.1 19607993.1 11021491.9 11972846 17808786.2 9226901.9 12486666.4 3475292.3 9795027.3 9301154.9 7763443.2 6156038.7 4731844 8507268.8 7276655.4 7528317.8 12578086.6 8692480.1 6583629.7 6394156.2 10738521.1 18650148.5 8291823.4 10453389.2 11346041.3 6071470.3 7155524.2 9153461.9 14379092.4 10147149.6 4100761.2 7671171 7997662.3 12295249.3 18252308.8 10273716.6 13020167.6 15594479.4 10844551 9188503 11105882.9 9679071.6 15027188 8041685.4 17941679.4 10134786.2 9075726.5 9974555.4 12290473.1 12363643.5 15132703.5 10661246.6 9385639.6 6685378.5 8936917.5 8455768.7 7019228.1 7404599.7 6945183.8 7264776.2 12153667.1 7768613.8 8631060.4 12251886.1 11849595.1 7324307.8 12730847.5 13540168.8 17949530 10354218.1 16379064.9 7564877.1 14801782.7 15819923.2 8158681.7 13056859 8826429.7 12703653.6 8130767.4 8263785.3 9256031.3 13981127 7397717.9 12880876.9 10875543 12607112.3 17828072.9 10909016.3 7397691.9 9427991.3 12349737.3 6063175 15754268.3 13298486.6 6822513 9857364.1 11842828.1 8494207.6 5915685.3 5408184 5237618.8 6443924.1 7088615.5 124.087_82.6 C00860;C07837;C19261;C19262 L-Histidinol;Fomepizole;4-Methylpyrazole;2-Methylimidazole;4-Methylimidazole M+H-H2O;M+ACN+H;M+ACN+H;M+ACN+H Multiple InChIKey=ZQISRDCJNBUVMM-YFKPBYRVSA-N;InChIKey=RIKMMFOAQPJVMX-UHFFFAOYSA-N;NA;NA 124.087 82.6 4;4;4;4 124.2087_41.1 1895138.1 3432849.8 4856882.8 4798241.4 2316645.4 0 4643112.6 1421502.8 6213583.7 1203538.5 4005732.8 2255408.9 1202303.6 3782780.5 1705117.3 3394297 2257542.3 1476189.6 5405140.8 1775470.3 1360199.5 1099599.5 3022301.8 1157741.7 7581945.1 4974159.6 5009012.7 0 12805461.2 1780815.9 1868967.1 2113086.4 0 1112185.8 9762477.2 13839114.5 971536.9 9092916 1666302.8 1093768.7 9105454.5 9299283.8 1318331.6 4394360.6 2533144.9 8020537.8 3094687.1 2271267.2 4319794.9 3185993.2 3818005.5 2879300.2 3282490.6 3412274.8 14772395.5 1464796.1 5280128.4 6172296.2 5685478.6 2436079.6 1945402.3 9722389.5 5490152.9 5996110.2 8494195.8 1504287.9 13159198 1011695.6 729224.4 1282357.3 0 5507618.7 2692063.5 3001463.7 3377049.8 3446213.6 841176.5 5439016.3 1927424.6 2118207.6 9355595.6 7025263.1 1611227.6 1288564.8 9695144.7 3896915.9 4797031.6 2702310.2 0 1218961.1 2506142.4 1154307.5 2307462.9 3317797.6 1337458.2 1630568 1496882.4 3739363.3 3800143.2 2881603.2 2434383.1 2943789.7 2492256.8 0 3326603.5 4915789 1124433.2 871009.3 2768572.5 11706340.4 15077184.7 0 4554192.3 3966832.9 1097768.6 8663658 4958939.6 908999.1 2711811.2 6737870.7 7520548.1 2929280.1 5187105.9 3400262.6 4026799.4 1991458.6 0 4057415.2 8594184.4 3113215.9 2032082.4 3636333.3 9544470.6 10662442.9 3725530.4 1288567.4 1807244.1 8881654.3 1729421.1 1250280.9 7025191.6 1380475.6 2641158.6 1752862.5 1492759.6 2032064.7 2900477.3 4512970 1751774.9 3627733.8 4522023 4100647.2 589981.2 4477603.7 2654704.3 6079560.1 711296.9 753918.8 854741.1 2075735.9 9559898.9 1584192.3 947213.6 1558641.3 3638678.6 0 8592127.3 1028273 0 1318854.5 5076658 0 0 4660192.1 4432879.8 5764255.1 1985147.7 1436346.1 6141379 0 8229645.5 13577079.2 3764493.2 1640126.1 635749.3 0 8752080.2 6208446.2 1292934.6 6118041.9 5294457.1 255179.2 12988001.9 2108000.4 4162639.1 3059746 4633449.4 2581462.2 3234840.7 3973014.5 3771579.7 3677260.7 1104212.6 0 12791958.5 1198156.7 3682963 697260.8 0 3327524.8 4348721.9 349084 0 7686776.5 8118683.6 1451471.5 0 898220.6 751720.4 9605659.7 4411242.3 8925778.2 3884998.3 4977069.1 0 0 6579984.1 759825.3 540109.8 3947143.9 3598937.2 5802166.9 5264217.7 2110277.7 0 1289581.8 1756221.2 4343242.9 5031995.6 910958.7 754832.3 3363944.5 1442912.6 3011583 4659952 3076517 11232238.9 124.2087_41.1 - - - - - 124.2087 41.1 4 124.5436_282.7 31782356.9 33676354.2 26851501.9 14072327.6 20345852.4 14584586.6 20697097.5 16167283.2 19181211.7 20207859 18766841.5 20179866.5 15427095.5 16103546.6 20565725.1 17578310.7 19960014.2 20455693.7 17361548 16063743.9 17339699.3 19253039.8 20415596.6 19922865.6 20034548.8 19220713.4 29290300.5 15342246.1 21570863.2 21029036.6 16286034.2 17475724.9 22001259.8 21709110.9 17008312.1 18828362.2 20755345.6 21731427.6 15218653.3 16030348.9 20659823.9 14945383.5 17555052.8 17843309.3 21221477.9 18286697.4 21652894.9 22228173.7 27366765.3 27007616.9 23672555.1 18592968.3 10840822.2 26411411.2 23633311.7 24415206.1 15758143.8 17061559.6 24188669.8 23410330.7 22048246.5 24584621.1 24644959.8 16891581.3 22207322.9 22756390.3 25072617.4 22052768.5 22496342 22925711.3 23753336.5 23097784.9 18035890 20885553.3 16011463.6 15850784.2 21912581.6 14975346.4 17632695.4 17281894 23103290.8 21647088.6 13281500.7 21086834 23831835.7 18096081.4 21121880.6 17518364.6 16560201.3 24419105.4 23094130.2 18982470.7 23849346.9 22519273.4 20741252.5 8937301.2 14630620 12182471.8 20961354.2 14177629.9 16165872.3 21905105.2 15420923.3 17978062.8 20512356.8 22206004.4 16157746.1 21181874.5 18086959.6 14726941.3 18818820.9 15467560.6 18533620.1 22040915.2 20411528.3 20291392.2 15871322.5 17897529.2 23164075.9 14086234.9 14370511.4 15494357.5 16115916.3 15599292.9 12559380.2 16403334.4 22380707.2 25431398.2 21187653.2 18489614.5 27042628.6 27575224 22076512.9 25075433.2 23758547.3 22588893.7 18102490.4 16260237 22628127 22942363.2 18956828.3 24536358.7 24040609.5 26483164.1 25195764 22834325 8811743.5 20291950.8 15705455.1 23377423.7 19024504.6 25996479.8 21436526 24822165 18933372.2 25121683.5 24346864.8 16863550.8 23813291.7 16728644.6 23951411.7 17416026 26020122.3 26228507.3 21196159.5 21738016.6 23705674.9 25164002.7 24058455.6 19966095 8176646.8 21127726.1 24390309.9 13426602.9 23391112.3 18116096 22888655.4 16435430.1 18965159.3 19244964.1 19755722.9 20000938.4 21345602.1 17985006.3 20375368.3 13566592.2 19382352.1 23389652.4 13483965.5 20650373.1 19431592.8 19989837.1 19643516 19078603.3 22787768.5 10205746.5 20356425.1 19291270.3 12527329.8 17060669 24081538.2 14822020.3 17832073.9 16385661.3 23055984.6 17100209.4 22641323.5 24785310.8 17131172.6 23823099.2 22900437.4 16352948.8 16300831.2 15662786.1 22222666.5 16183101.1 21137708.7 17163129.6 22509374.9 14664720.7 21023855 9659029.2 21689649.7 23296246.3 21642955.7 22251875.5 20888757.6 22538218.1 22665683.6 22720575.3 10820918.2 21963634.7 22519275.5 11558090.9 24320346.6 19465952.3 11431126.4 21284851.2 24267223.4 15757170.7 14556970.6 24198696.7 24122080.8 16871911.4 22522836.7 21249280.2 21764833 124.5436_282.7 - - - - - 124.5436 282.7 4 124.547_71.2 0 0 0 0 8818200.9 837529.6 726651.5 789765.9 781621.8 650888.7 0 672210.5 2193655 837997.7 825127.8 750706 786177 786459.3 0 2259899.3 4059447.7 909755.8 962146.4 0 2546504.3 0 0 925589.1 651961.4 0 895156.6 997385.7 0 1942271.4 2518522.4 0 0 3264233.9 803551.4 729413.6 658041.9 794797.3 999404.7 605140.7 905967.3 795198.6 936939.2 728566 0 0 4203269.8 0 0 0 852086.5 554504 377091.8 2072286.8 2262491.5 718896 1865924.4 0 396025.4 659842 0 0 0 421506.6 4818621.2 6545863.6 0 345248.3 1519640.4 290948.6 0 0 1590222.6 2250261.2 250893.3 5342974.5 0 0 1588237.5 419104.3 283362.2 343479.4 3230607.7 1702071.2 380383 505403.9 2047293.7 0 481159.8 388304.4 0 0 2383371.3 0 0 0 5916366.1 0 0 1042783.2 123751.8 288399.8 993466.5 264438.8 3489779.2 1999207.9 683372.4 1627601.3 3315628.2 1559558.6 0 2909698.8 0 0 2675785.3 385738.5 0 0 4625863.3 0 1917803.8 1804033.4 0 4214887.1 0 2334969.6 118477.6 0 638495 74297.7 119937.9 0 742384.5 0 137168.2 132028.9 1012589.8 4313031.3 0 128494.4 1406640 0 0 0 0 5131212.3 0 0 566939.2 0 0 331844.2 186743.6 717781.4 347566 194845.5 277206.3 376788.4 0 226124 0 0 321023.7 5587761.9 0 0 378076.4 348414.9 1897693.6 0 0 0 0 0 373531.1 1902046.8 0 727442.3 178472.6 2473647.4 473178.1 465346.4 4862889.6 0 2573460.5 1656932.4 287881.3 1816382.5 2559586.4 3473799.9 1390908.6 2649426.3 0 0 3508320.6 0 0 0 2287723.2 0 4969300.9 2050576.9 155302.5 2650588.1 0 0 0 1666050.7 0 0 1803030.3 622483.6 0 0 1259852.8 501548.2 0 1922022.2 0 0 715067.2 820211.9 0 1144087.3 187040 3819175.5 0 137018.4 0 0 0 1044493.2 4933814.1 3880262 0 0 0 0 2149109.1 0 0 0 0 124.547_71.2 C16516;C17243 Indolylmethylthiohydroximate;4-Methylthiobutylthiohydroximate M+ACN+2H;M+2ACN+2H Multiple NA;NA 124.547 71.2 4;4 124.9227_50.9 24410316 80525293.2 71821704.4 71727840.4 21634986.2 26119698 30052024 24563319.5 25884772.4 23931395.4 32294741.5 25690068.6 21868474 22009040.3 28625891 25677547.4 23760487.2 24683209.2 26139228.1 24774788.9 25870391.3 24188915.9 26860601.2 29295159.8 28720311.4 72020020.1 70206351.8 50742040.6 25901145.1 28310585.2 24526364.1 24697165.1 32253321.8 23141136.9 13460378 24543262.2 27781914.8 28096039.8 29206564.5 22449028.2 20431116.2 24539685.3 24535620.1 22314205.2 18823363.5 23327908.5 23096288.2 22474735.9 69218862.4 70030151.4 77538265.2 84815009.6 66366423.5 63241056.4 26252701.6 27878689.9 25679630.5 27935340.7 24725908.8 25482017.7 27242963 26603417.2 32132663.1 23082180.6 25165813.1 19605773.2 26019726.2 27073185.9 26518905.2 27352287.7 25109369 34453231.6 25650077 23568376.4 68610395.5 65074334 20569360.5 27248688.6 25489124.9 24724388.6 25962010.5 21834073.2 16370941.7 21321736.8 21490713.8 22314890.6 22998255.4 19758796.7 22524347.9 38113476.4 17972054.5 22543401.1 50506372 20100495.9 24379204.2 22245624 29706632.1 71762990.3 64285627 78071281.6 83728790.9 72092794.8 64693581.3 28241796.1 27519930.9 27908171.9 22442321.7 29108621.9 30977750.9 22686621 25930017.4 25474862.1 26803233 25885738.1 27786506.7 22677973.2 25386963.3 24277074.5 25758219.9 27761115.6 21929660 26087491.4 24227190.9 69524093.7 22067195 23827289.3 13912017.1 23776576.5 24129747.2 23409771.4 26596847 28245131.6 23182576 24988673.8 26942643.9 26572795.7 20941902.7 0 25377414.8 24412781.8 22591863.3 19732963.7 25152892.3 22802189.2 21554944.8 25133855.4 67275395.1 65706584.2 90929194.1 85144799.5 64152658.2 64747693.5 37108167.5 24064600.3 15697409 24417097.5 28602003.3 24163441.7 38965158.3 21014766.5 23594237.8 22985029.2 29787220.9 30520504.5 28983110.6 18769857.7 26393746.2 21629478.3 28093025.2 21106590.6 21243895.3 23869337 28322538.8 70510360.6 73782070.4 24468201.5 25364489.5 23716081.6 22317952.2 27880965.4 30692903.6 24451641.9 24438715.1 23662531.8 24732234.4 24806550.6 21697053.1 31211235.7 22751861.9 23930575.1 21835697.1 22117048.1 22403674.6 23278946.4 23590332.4 22896253 67829220.4 46404305.9 86221916.5 90207836.3 68423650 64249668.8 23141982.7 26098043.1 25246224.1 22088295.9 26047841.1 23590794.6 27190921.7 30031259 29150727.1 26702309.4 34375947.4 24763783.7 25660306.1 22520708.3 23138842.2 19860204.6 29589907.3 27214436.7 22980014.9 26170605.2 65175705.3 64758010.4 25068773 22807588.7 26780209.5 24304024.6 24109133.2 25073734.4 20653657.4 46742208.6 22832909.4 23899066.9 10886221.7 23216401.8 25173387 19040741.8 27243970.8 22760292.5 25189800.8 21770029.2 21536692.2 68473776.4 66924905.1 76603262.8 22836802.8 124.9227_50.9 - - - - - 124.9227 50.9 4 124.9564_294 724842.5 0 0 0 851544.6 1891211.9 1032667.8 1297972.4 1376853.9 1604928.3 1210248.9 1054786.4 1391412.4 967225.5 1286203 1064827.9 983289.5 1534519 1302387.4 2385405.4 1042837.7 1139067.7 949810.7 991217.6 1069781.9 0 0 0 1557230 778415.1 984116.6 827038.3 827091.2 948739.7 1203271.3 927505.3 949379.3 928818.7 965175.4 1265841.3 981297.5 946029 974609.9 1025979.6 882422.5 964664.2 997296 947432.6 827792.6 0 0 0 0 0 1324383.2 960707.9 1123404.7 1061120.2 883242.6 1227980.4 1166377.9 901808.4 1468557.9 1243450.1 1129524.5 1603434.3 925027 2499444.2 997278.9 1020905.4 1144629.9 950441.7 1050773.9 1310019.1 0 0 0 0 882109.6 954464.4 847018.2 1061034.6 870233.6 845153.9 1042897.4 862816.5 858703.5 789168.7 1162998.4 854185.2 1200652 690280.3 950693.3 807393 862956.5 1026594.8 1112304.9 0 0 0 0 0 0 590404 0 748125 900824.8 653694.7 1061443.5 898800.7 1447906.3 831171.5 1605799.4 1054151.6 878327.3 1091931.9 958118.9 1022627.4 1548024.8 1010034.3 1320437.7 1071934.1 1310571.1 0 606256.1 503354.9 840059.8 1000496.3 1076758.8 1179463.2 857448 887218.6 1261905.9 1095600.3 826315.5 1156945.6 922855.2 1851370.8 1281958.1 955728.5 1261527.9 1208950.5 1391778.3 833743.7 1065968.6 1513548.3 0 0 0 0 0 0 0 738019 1507471.5 1085627.5 1176506.7 1111344.5 1721911.5 968018.7 970194 1128280.7 1629295.1 912972.8 1252746.8 1180972.9 1005966.4 1017648.6 921428.4 1824551 707311.6 1081713 1705133.5 935642.5 0 765906.2 650256.5 1282039.5 1225110.3 914162.7 1093946.9 776925.3 1014349.7 857176.4 981473.3 0 799351.4 1046177.6 833098.5 1174301 848838.1 881946.4 1268851.1 649340.8 750198.2 560109.5 0 0 0 0 0 0 0 1459182.2 837028.5 1222955.5 0 0 1280283.7 0 793988.2 1375826 0 767579.5 0 1263149.1 1295705.8 0 943915 431623 1182180.7 0 0 0 0 0 711017 0 1164212.9 1172771.9 1200325.5 0 0 1291977.5 932760.4 1189043.8 802430.7 1231717.9 0 0 1217285.2 0 0 0 0 0 0 124.9564_294 C18238 cis-Chlorobenzene dihydrodiol M+2H Unique NA 124.9564 294 4 125.0072_114.5 1035265.7 1970618.8 1291557.3 973035.9 982114.8 789392.5 571318.8 1055744.3 930344.8 604423.6 639322.9 848730.9 1034485.4 610314.1 738615.5 676791.8 872633 870566.2 804374.2 1045227.4 777657.4 443296.7 512998.2 873799.3 814562.9 1344641 1377657.4 875122.4 899672.8 710870.8 1033018.5 621315.4 911940.1 492056.9 857414.9 688952.4 770810.3 815949.6 955032 981530.2 586689.5 528559.3 549979.7 658358.8 547559.2 960405.6 649920 598387.5 1044666.9 1284641.4 2511087.7 1436656.9 1160826.8 2000100.3 908460.8 650914.8 639851.9 806109.4 540170.5 648929 830669.9 834705.3 782946.5 703137.2 726324.2 722030.2 718620.6 821865.9 677863.5 687421.3 884233.9 781239.3 862748.2 685197.3 995139.9 2866324.8 702347.5 795101.2 777353.5 668563.7 1300141.3 701018.9 671182 782004.2 710237.1 749527.1 674035.4 911019.9 709278.5 878610.3 575199.6 1031459.9 740575.3 672435.1 1359158.8 677227.4 693166 1176645.8 1013722.4 1392945.6 1315619.7 901354.9 1519865.9 860855.5 670819.2 925170.2 896777.4 635095.8 647067.6 1757194.3 652903.2 1129057 888722.4 682944.4 752112.2 708882.2 672896.1 783956 789157.1 578087.3 580493.8 657538.3 978026.4 1098109.3 778431.1 658035.5 1852862.9 598023.9 758501.5 752923.1 642335.4 651566.6 627617.4 678115.5 834269.3 706087.4 721773.4 752863.6 834824.7 836619.8 748568.7 605333.9 1589543.4 831728 836112.3 631835.7 2503640.4 969478.6 1674648.6 1214117.3 1338811.9 742566.9 664380.1 688037.6 1684517.7 439144.6 583573.4 1571852 984801 1007399.9 904525.7 871841.5 745360.1 616898 578334.8 369166.6 864338 876882.6 1029506.3 576204.4 727530.8 705579.6 532249.3 1371757.8 1365572.2 606575.9 592927.9 975791.9 1008310 656610.6 674636.2 845109.1 827164.1 1135302.8 632623 1145617.1 910719.2 1047682.7 893604.9 509378.9 814909.8 990065.7 1290790.5 774365.2 894467.7 684859.6 695468.3 683048.6 1881095.9 1027309.2 1076168.3 827947.9 832674.1 659308 729120.8 888979.3 643023 719756.5 642973.7 764110.7 745033.2 1871933.8 2761524.5 790357.4 1274026.6 611928.5 759225.4 841437.1 647918.7 695733.3 559599.1 1968588.4 1007379.4 919874.3 1111177.5 831188.6 1131306.2 725719.2 1259762.1 697633.7 773500.3 595270 706095.4 723795.7 748644.7 848459.2 897654 1053526.5 659818.6 684847.9 812653.3 874067.7 748707.7 890757.1 864108.3 987850.5 680584.1 125.0072_114.5 C00288;C01353;C02595;C14404 HCO3-;Bicarbonate;Hydrogen carbonate;Acid carbonate;Carbonic acid;Dihydrogen carbonate;H2CO3;Thien-2-ylacetate;2-Thiopheneacetic acid;2-Thienylacetic acid;24-DB;4-(24-Dichlorophenoxy)butyric acid M+ACN+Na;2M+H;M+H-H2O;M+2H Multiple InChIKey=BVKZGUZCCUSVTD-UHFFFAOYSA-M;InChIKey=BVKZGUZCCUSVTD-UHFFFAOYSA-N;InChIKey=YTPLMLYBLZKORZ-UHFFFAOYSA-N;NA 125.0072 114.5 4;4;4;4 125.0209_65.3 4653530.2 3319098.8 4112245.2 3799808.8 5809149.9 6443536 6336575.9 6367645.8 7910241.2 4564612.7 5731932.2 5855885.8 6879072.1 6512389.7 6227864.2 3991238.3 6515636.4 6708775.9 5013979.6 5816945.3 3286861.2 6596429.3 4402669 4897435.5 5364763.3 4604829 4532872.7 4566408.2 8101099.2 5095988.8 6044842.6 5803410.8 5903934.8 2891828 8340163.2 5893691.8 5372528.3 5177631.5 7688793.3 5992826 5080376.3 4651906.4 5177646.3 3470170.8 6164162.6 7257674.9 4768717.7 5746602.7 3552562.2 3848623.6 3865176.2 5341944.6 5562378.7 5054004 7878111.4 6305745.8 5373615.8 5701391.2 5296006.8 6225924.5 4459772.5 4306429.5 7374768.6 6528412.8 4971429.4 6292522.6 4656288.8 4661370.1 6494229.1 7497422.1 5625592 5013921.6 4922636.8 5691545.1 4509531.6 4575019.1 6780069.6 5180223.4 7299482 7282878.4 4430394.6 7045789 7240171.5 5095796.8 6752492.4 5611971.9 6641420.9 5851678.3 8244975.9 3939908.5 5477366 3331354.1 4611444 2992096.6 4414970.3 6688055.3 5373725.2 3460624.7 2724241.3 4209068.7 3565393.5 3791534.3 3039017.1 6474403.1 5820715.7 6346598.2 7290366.4 7030783.9 3983383.4 7392864.6 7508645.3 7171381.3 7419224.9 4293907.2 5418792.5 5779353.7 6992737.3 4749903.8 5530179.8 5320646.9 3796371.1 6645262.3 4077935.5 3396822.6 6809148 4813038.4 7488267.3 4622521.8 4247674 5599866.4 6406364.3 6396128.9 5984936.1 7065592.4 5825439.9 5589114.5 6880202.2 0 5294758.2 4522922.6 6383639.5 5646605.2 4762326.2 4412328.4 8511151.7 6956582.7 5025699.3 5102799.8 5661250.3 4290111.7 10408665.7 2406179.2 5233579.2 5670524.7 5931976.4 3766731.6 3464483.9 4589263.6 3951911 5690233.7 4867751.3 4550674 4424277.3 4603929 5199466.8 7423040.7 5885314.4 5338138.6 6132215.6 3829671.3 4728139.7 5404790.4 6116786 4969707.5 9429412.1 4295798.8 5330068.5 7295155.5 7167437.2 6157891.8 6094605.4 6198594.5 4771717.1 4661907 5237579.9 5809744.7 6551519.2 5419685 7627412.2 4691501.7 5229421.4 5404850.5 6230427.2 5597857.9 6073874.2 5356910.3 5134654.9 5018818.8 4298880.6 3639716.9 3377046.2 2980281.3 7172582.8 4546221.4 6492078.6 7738266.7 5258951.7 4696278.5 6917100.6 6941210.6 7167651.6 5658393 5858710.2 6209105.6 6649647.9 7284698.9 6990315.6 7714493.1 4592121 6532828.6 6093954 5560552.6 4209344.8 3948743.5 6144636.3 5291410.3 5815589.3 6088444.6 5834404.1 7025010.1 6816022.5 5771076.1 4693148.8 5811104.8 0 5413853 4744631.6 6104127.5 6272005.9 3890647.4 6062526.9 5217969.8 5861417.8 2820724.9 2644551.8 2714173.1 4895291.5 125.0209_65.3 - - - - - 125.0209 65.3 4 125.0379_101.2 30719661.2 209881381.6 181115302.2 187940592.6 72748370.8 49198200.3 64311954.1 51045936.9 61958417 55979549.2 60183663.5 54566364.1 39695401 44335052.6 62931294.5 46330670.1 55649356.1 66981724.7 57397028.8 55583667.2 62208338.2 54854340.9 46501091.7 62560224.9 48489786.9 223067373.2 209559942 40279460.6 71763467.7 48624394.5 57479711.5 48162179.9 67593720.6 64549972.1 79636010.2 59834976.8 68130894 61092958.7 65694833.8 50948137.3 65124547.8 57783603.8 68241563.4 62895728.1 85961455.8 86449590.5 89924880.7 68514191.4 140726148.5 133921551.8 297388069.9 250147077.2 259593913.8 249757459.4 56288823.1 52514838.3 61486378.2 66234780.8 52259693.8 54386768.8 64813068 56321297.5 62469832.1 58275624.7 73283251.9 63157734.1 55047937.8 51050582.7 56983691.8 67758414.4 49806554.2 53122817 60553700.5 62051213.5 219245824.7 229051424.5 59099255.2 78246112.1 65513591.1 65478868.2 61509812 76534811.2 79768653.6 69825291 58456685.3 60052719.3 59867746.7 59452947.8 59902244.2 49396127.5 64540361.4 54291472.7 44710030.7 51921703.8 67353324.6 68278625.8 62067449.9 139878042 144723394.4 242223877.7 285317962.9 194781923 186001836.3 72209190.4 69193073.6 65265667.5 69726721.2 54965689.5 61184635.2 67432918.3 73623669.5 76937022.2 67860413.3 65624891.7 68901427.7 59745851.7 56162114.9 50522488.9 55096774.3 51339812.6 63102337.9 65531590.5 58162477.2 134242477 66572638.4 58174009.9 64108331.4 63092999.4 59233993.6 62304344.2 43306657 55263878.2 60307970 68456596 39132900.7 50659815.9 58301144.9 73766732.2 54899986.4 69768991.2 65982518.1 55077169 64952787.7 54042552.1 66354913.4 81119907.8 209941119 201328250.9 320322765.6 205065983 264008062 35405293.8 38521103.6 33492518.8 47656517.7 29833607.3 36373097.6 60655353.4 43830046.2 47944976.4 54043286 62443708 49502455.9 49685788.9 47377702.2 90585630.3 51138132.1 55396659.1 77253251.9 67041443.4 67216422.5 79113624.9 57673596.4 265895422.7 58244340.8 59454396.2 76190921.1 73049681.4 70657884.5 87501808 87532677.2 81504324.3 56230178.9 71928081.3 72479401.1 68975473.9 77067725.9 58226212.9 100055636.6 59067945.1 74015039.8 72949778.5 74905400.4 76908330.3 64784269.2 72676227 173382881.5 87758050.4 253878076 262989100.1 168516664.5 163370382.5 66638573 48842381.5 76156743.4 77786262.6 50406624.2 60355535.1 66407000.9 52610065.7 75843480.5 68229638.9 15913743.5 61571572.9 69215774.5 76794098.8 58026320.9 72955112 46026606.8 65168488.7 66791648 71860330.6 278352592.2 267169625.9 84612270.7 73137290.8 78959246.9 65404914.6 58297110.1 63805908.6 65958467 38737108 49618958.4 58917890.1 51512562.4 44224182.1 68512327.8 83606865.8 57111305.3 48335911.9 43189133.5 42803596.9 67548786.8 121627069.2 102713574.9 133540428 56086106.2 125.0379_101.2 C07666 Dapsone;44-Sulfonylbisbenzenamine;Diaphenylsulfone M+2H Unique InChIKey=MQJKPEGWNLWLTK-UHFFFAOYSA-N 125.0379 101.2 4 125.0448_108 5206671.2 8592742.8 8573004.6 10461336.9 9536915.3 3770690.4 2585377.4 3260478.2 2506144.5 2842148.1 1609673.7 1522388.5 1521779.5 3001357.8 4614367.4 3831099.2 4138727.1 3645729.6 1576892.3 5476880.9 5621662.9 4818605.2 3217804.9 1776061.6 5286661.8 12734033.3 13738828.4 3138517.6 2814132.7 2440953.3 4343504.7 4000238.2 1924566.5 2739313.7 3009174.8 3322864.1 3234473.7 3043765.1 4492107.5 3360949.7 2562325.9 3146459.1 2108112.8 1920734.4 2645607.3 3668180.4 3572706.6 1972850.5 5561697.5 7661665.8 13151062 13567167.6 12864231.4 12290360 3879543.1 2568528.4 2938674 3144626.4 3127490.8 3330925.3 3681106.4 3231276 3679294.1 3786349.8 3599167.7 3350150.8 2567422.6 2488097.7 3440551.4 3515047.7 2824198.3 3007892.6 3746344.5 2842162.2 12682168.7 11856186.3 3023935.8 3399326.1 3430267.7 3428241.6 3107816.9 4874431.5 3990805.1 4218085 3449535.3 2822601.4 3538845.3 2585220.7 3304051.2 2963820.9 3636165.2 2769998.4 1866552.1 2389926.2 3117390.5 3596727.6 3215686.7 7601828.4 7772106.6 13074271.5 14519847.4 10522425.9 9142534.2 3563640.9 3336926.4 3170943.8 4424255.9 2233301 3222526.4 3728131.6 4383309.4 4737583 3132040.3 3064726.5 4594447.6 3172345.3 2777489.6 2505919 3592230.8 2472474.4 2925052.9 3036989 4141744.2 6964082.9 3056133.3 3186020.3 3572116.7 3112213.2 3181451.2 3395411.2 2028677 2529195.2 3473857.1 3054608.4 2341374.6 3143725.8 3350517.1 7289597.8 3183377.1 3432172.1 3693227.5 2839902.3 3771739.9 2498475.5 2887052.9 4081852.3 10823957.5 10061558.2 17427798.7 9118297.3 11663451.3 1496812.6 2487376.7 2222501.1 3481148.2 2334857.8 1365580.5 2685658.1 2184344.7 2275317.2 3491161.9 3979974 2472149.2 5168606.2 2669330.1 5701886.1 3535070 2444778.2 3552005.4 2917380.6 4909844.7 6219175.8 3136421.8 14849349.9 2814743 2753170.9 4801963.4 3985972.6 4928699.1 5226704.9 4322342.4 2229774.6 3169406.9 1975921 3697694.3 3972140.2 3641832.1 2171392.1 4475240.6 2602397.8 4490605.6 3010798.7 3793729 3732651.7 3292094.4 3137228.5 12208056.3 5588596.9 12949488.2 14584043.7 8644745.6 9617336 4527787 1836850.2 4134714.2 5254990.3 5700767 2589381.5 2540586.1 3668786.7 2803185.2 2714838.7 2338816.3 3104637.1 3177870.7 3422662.1 3515940.3 3564079.6 3695450.8 3067457.3 2827663.7 3198498.6 13547996.2 14211659.4 6577157.4 2294608.7 2973979.6 3604430 3991896.5 1809785.9 3287933.5 2366204.7 4715971.1 1436210.7 4418311.5 1823675.9 2722113.4 3912114.2 3117943.8 4187568.8 2480938.5 3298715 3329095.1 7163470.6 4570865.4 6631494.9 3157699.4 125.0448_108 C00580 Dimethyl sulfide;Methyl sulfide;Methyl thioether 2M+H Unique InChIKey=QMMFVYPAHWMCMS-UHFFFAOYSA-N 125.0448 108 4 125.0453_251.7 983047.9 883940.5 1780341.3 854982 1260517.4 827470.8 487404.1 1909507.5 565096.3 779840.9 1309089.3 886899.9 911527.2 773633.1 967040.9 651231 631137.3 577062.5 401551.6 569712.5 1142315.3 549579.4 1110185 380725.3 1154412.7 976201.5 1751158.2 879217.2 822133.1 1468237.1 986104.6 737653.9 887900.2 689626.5 613392 1072973.4 590305.1 815672.9 1083745.6 902739.5 1351087.6 803618.5 2024264.3 1044860.5 632924.3 927289.8 802506.1 857300.8 842806.5 918689.4 918015 2314049 999496.8 2406812 1118286.9 554199.1 1006994.4 547428.7 750502.5 932436.5 607826.6 888848.3 622429.8 750206.4 1004639.7 724664.4 1237990 819185 432440.6 823059.4 561323 912533.2 674668.8 884693.8 967477.5 1032190.9 1157006.7 576167.2 744880.6 1071684.5 1183931.6 833364.5 746179.1 569940.9 1084344.6 1367424.4 904931.9 627254.5 1147021.8 751949.4 936581.7 1057992.6 720118.8 900789.3 976472.7 744667.5 735536.3 875373.6 855236.5 930791.3 1342341.5 995566.7 764308 1910539.8 878167.9 269784.8 808569.9 1021757.8 912735.7 429775.3 1111173.5 978405 883650.1 970589.7 776100 904692 328199.7 1212874.2 796786.7 829669.6 666497.6 734132.9 511224.7 916146.1 591617.2 851639.6 1259029.7 858599.7 1310157.8 608752.8 1642707.2 579242.3 1007157.3 610530.4 486325.7 820863.1 1063571.6 1328194.4 675694 1487797.6 1028562.9 1010207.7 834834 1574847.3 1074809 815328.2 1545113.4 822114.8 815099.8 908325.6 938086.4 1058514.2 956934.9 1526650.3 1259380.1 840535.9 565924.3 1258478.7 749143.4 1070221.5 1208777.8 896381.9 795268.1 906795.2 382832.2 281071.3 432709.4 1627797.7 788800.3 1240967 908349.6 599346.2 1428282.4 1632518.2 851727 641014.9 665902.5 601283 298415.1 933218.7 924983.7 1358290.1 628741.2 588873.5 930162.9 1860853.2 1462891.7 948605.7 849560.6 1112046.4 1433419.7 849784.2 745498.6 980181.2 1019822.1 820255 817390.9 1640230.2 860838.3 1081966.7 703906.3 1142869.9 934830.8 515062.9 844763.9 1218984.1 1161060.9 1583394.9 1904679.3 486937.4 1037489.3 590892.7 442379.3 797553.5 738804.4 1022212.9 483023.7 808817.3 1335931.1 1043944.3 685548.6 1049893.9 617843.3 1340190.9 823103.4 1185568.2 571419.6 844785.4 1484789.9 1507763.6 1165265.9 679100.3 863161.8 612231.8 812807.7 1057838.5 878816.7 1366173.4 514994.5 611129.9 1244625.1 1678995.8 825797.8 834048.4 530445.1 406723.8 1115714.3 125.0453_251.7 C00580 Dimethyl sulfide;Methyl sulfide;Methyl thioether 2M+H Unique InChIKey=QMMFVYPAHWMCMS-UHFFFAOYSA-N 125.0453 251.7 4 125.0597_231.1 1029012.1 801519.6 1222365 1468492.1 902180 812674 662558.7 602050.9 1145629.9 912608.6 612726.7 647557.1 1168433.7 558699.9 483099.7 616083.8 645578.7 1070599.3 905790.2 719134.6 571204.6 631048.6 799823.7 534363.3 387527.3 740509 1199823.4 413088.5 914158.2 521970.2 586726.1 1111151 800556.5 672210.2 802793.2 411619.5 818352.2 1205798.1 846347 704757.2 816373.5 465190.6 506848.5 829607.8 1163756.8 788939.2 660278.2 680808.9 932666.3 683806.4 835349.4 807818.3 0 552560.2 636628 696925.8 1309605 869132.5 564242.4 675447.2 463526.1 656613.9 535026.9 708228.1 798513.7 1089500.9 950019.3 1101976.7 1031403 999228.8 1221521.4 650612 691853.7 563048.2 846752.5 972506.1 476003.5 505966.3 1020366.1 566399.5 431260.3 1164132.6 990986.9 717088.1 872827.9 984587.9 530082.9 415352.4 659620.6 986788.4 786807.3 555231 1360338.7 796317.5 554141.9 763836 509507.6 649774.1 935987.2 1172887.2 1090206.7 883111.4 719830.8 812417.5 843745.7 635483 858903.8 539097.5 690186 636030.7 687386.3 409083.2 751935.4 1028650 540210.3 1008612.8 1064806.9 693228.1 553352.3 498760.6 1019681.2 840070.4 1013693.9 800546.4 684830.1 1318699.3 880537.7 453536.2 544270.7 451662.4 892424.7 631760.9 828090.9 648519.6 428498.4 921898.4 1150134.5 933352.7 965536.2 779120.7 537930.5 304592.4 843796.7 1009335.5 653044.1 768640.7 1197681.7 1141765.2 358117.3 494510.3 496278.6 1082772.6 830796.2 1095377.3 496507.9 470637 351798.6 594130.4 995056.2 739938.3 834018.3 922778.1 684951.9 876619 502823.1 494223.5 512329.6 904744.8 787991.8 794408.7 857563.3 836271.6 562163.6 470132.9 466847.8 949431.7 1172115 1196466.5 687588.7 1003444.5 935834.2 918960.5 297531.5 1407375 952510.3 634896.6 639932.5 1054316.3 789029.9 897920 566147.3 806554.7 811652 1040673.5 882517.7 898478.7 612406.8 997734.9 685003.4 0 988235.4 983975.6 692856.3 978891.9 636853.3 783448.7 748141.9 716693.5 418583.3 564443.4 691034.4 698152.3 805031.6 938548.4 539351.4 491843.5 1063067.6 462841.7 680060.6 917895.1 1044390.6 832595.7 1355569.1 1243895.8 1021078.1 765321 1289158 671501.6 697931.2 368412.3 757216 688922.4 579870.6 824007.5 967208.3 847851.6 909564.1 413486.3 645708.8 856644.6 738922.8 1241039.5 368122.9 1018665.8 1285243.9 705376.7 536573.5 125.0597_231.1 C00727;C01502;C02323;C02923;C03351;C06730;C15572;C17467 Orcinol;5-Methyl-13-benzenediol;5-Methylresorcinol;35-Toluenediol;35-Dihydroxytoluene;o-Methoxyphenol;Guaiacol;Catechol monomethyl ether;Salicyl alcohol;Saligenin;2-Hydroxybenzyl alcohol;2-(Hydroxymethyl)phenol;23-Dihydroxytoluene;3-Methylcatechol;3-Hydroxybenzyl alcohol;3-Hydroxybenzenemethanol;4-Methylcatechol;34-Dihydroxytoluene;12-Dihydroxy-4-methylbenzene;4-Methyl-12-benzenediol;Guaiacol;p-Hydroxybenzyl alcohol;4-Hydroxybenzyl alcohol;p-Methylolphenol M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=LHGVFZTZFXWLCP-UHFFFAOYSA-N;InChIKey=CQRYARSYNCAZFO-UHFFFAOYSA-N;NA;InChIKey=PNRKIXSZTUCIJN-UHFFFAOYNA-N;InChIKey=ZBCATMYQYDCTIZ-UHFFFAOYSA-N;NA;InChIKey=BVJSUAQZOZWCKN-UHFFFAOYSA-N 125.0597 231.1 3;3;3;3;3;3;3;3 125.071_216.2 1571499.1 973106.4 1203388.4 627744.7 1274618.8 1505607.7 594168.3 1202841.3 562970.7 703498.7 676154.8 521527.3 626459.5 687399 800916.1 815783.1 499364.4 587515.9 667828.3 739978.2 859312.2 1613450.9 562978.2 1123593.4 1201147.3 1054559.1 1607364.3 1075838.1 1486178.1 1311275.1 1226982.5 1155679.7 1069155.4 747342.8 1784148 960288.3 1273410.2 728251.5 971545.3 1573076.8 977729.8 1556599.8 785383.8 832515.8 864290.1 1218702.2 1054175 906775.8 1558560.1 1296684.8 1115414.8 349302.2 873772.3 1703038.2 1009245.2 1496741 858209.8 1054271.5 714418.1 1340977.5 748312.1 1073989.7 969006.6 638767.7 578249.8 1237048.1 1092946.2 1009367.3 732880 932506.9 700853.2 1011859.5 1059730.1 671620.6 1746675.9 1728923.3 532387.4 918248.3 1073998.7 908651.4 1051695.4 782985.2 1280105.3 1190464.2 1053355.9 999715 1092757 1639711.7 682070.5 810977.6 476143.7 1134841.9 1450120.6 519229.4 923828 1034269.8 896927.6 880350.1 1837570.7 1333999.3 1307783.1 772415.9 927295.9 1396466.7 888414.8 1129937.7 527530.9 1249551.5 1102686 1323702.4 815090.6 1208989.7 837802.7 555193.4 585133.3 1020132.1 1312640.8 459855.1 1292291.1 1875949.5 1033092 898838.7 1148492.7 902637.9 1104402.2 1018574 749354.7 1184965.1 1205052 483682.8 673643.7 985158.6 898397.3 1659620.3 541100.2 747166.8 1137362.8 1041122 706595.8 472161.5 1127570.8 767687.4 1116398.7 737146.9 1404269.8 1655545.7 1384395.2 1748944.1 1422710.7 786557.6 1517690.6 993221.3 1202110.5 999434 1319838.9 1495749.9 931534.9 572210 1065687.2 1410890.2 1149346.4 792714.9 984785.3 848878.5 1030383.3 1044134.1 770387.5 931936.2 1776706.8 1501521.8 422682.2 1278538.6 1096965 1718376 683297.2 533106.7 695493.1 550743.7 1055830.4 990856.2 971253.7 1504210.5 1251215.3 1109112.4 1263882.6 831165.1 1279454.1 1362466.6 881194.7 920489.6 539963.9 616629.1 1493601.7 780752.8 575250.8 699875.9 1780082.4 1199558.1 1512466.8 651453.6 1310009.1 1921218 1226540.7 527341.1 724890.9 503224.2 1320090.6 858822.2 1017564.7 491085 1390894.4 1118005 1260720.2 1574860.9 407333.3 1059103.5 1271812.6 924458.1 1073015.1 731940.9 1137540.7 871875.2 1226409.3 1746385.8 1045146 706362.6 1465043.4 1444756.8 754573 1033585.6 714000.5 1078734.8 1204829.4 804444.3 1809281.7 1127533.1 1515745.1 694236.1 968738.3 1044496.4 1059121.3 1192298.6 879298.5 932578.3 759004.5 1676335.3 1137442.6 125.071_216.2 C03007;C05827 1-(1-Oxopropyl)-1H-imidazole;N-Propanoylimidazole;N-Propionylimidazole;Methylimidazole acetaldehyde;1-Methylimidazole-4-acetaldehyde;Methylimidazoleacetaldehyde M+H;M+H Multiple NA;InChIKey=GCQHUBANENYTLB-UHFFFAOYSA-N 125.071 216.2 3;3 125.071_35 12152949.1 10169537.1 10935723.2 10851796.7 215509.5 7012050.3 6457334 12894796 10949914.8 6912536.1 6456092.8 7202101.1 6927931 2739333 5432369.1 1882013.2 2140574.6 6518482.7 4479816.5 2409286.1 5908749.8 8314945.1 4814249.4 1802127.6 2198348.6 10459667.7 10431940.7 3952523.1 8604854.7 1779405.6 2874671.7 9542278.1 5524833.2 4492425.7 7165269.1 4893937.1 2472464.3 2736055.4 13202027.6 4020411 8645883.9 6230459 2278115.3 838491.8 7492263.6 9322781.5 1437075.3 11052661.4 9477972.4 9806066.6 14773718 7564954.8 6884003.6 7207622.8 11760094.1 7105000.6 2920235.1 4033311.1 10426595.1 7698383.2 3851697.2 6397769.9 6228787.6 11633311.6 3747055.9 2665413.9 18264465 8009162.7 12166685.5 1370640 6423616.2 2501683.3 3002983.2 2150483 7707722.9 8340490.4 1510691.3 3556504.4 5936418.9 5335467.7 6047518.6 4193797.6 1645160.4 8373871.4 8955456.3 18348248.5 8944946.8 4021042.7 6647064.2 266823.7 5175252.4 7142939.1 5970357.3 500828 7655794.2 6258539.8 7952673.3 7838870.4 7275826.6 8532209.8 7831673.8 7830737.3 9327762.2 7218378.3 6560335.4 7476790.8 2920244.7 5612128.7 3222344.2 3802556.9 3718281.8 10877191.5 4686112.4 2654806.2 4961899.9 17753133.4 9525446.9 3373478.8 5829827.1 7281364.2 3099108.2 3928861.5 4922000.5 7911548.2 11095147.3 4971587.1 2132657.3 4883610.2 4718555.8 3872455.5 7931599.4 5577062.7 4513090.3 13884323.7 7322361.1 5523864.5 1698162 1347794.7 6516425.4 3980581.3 5293990.7 18367300.7 3156846.7 3615038.8 5164609.7 4249828.8 7842945.7 10879518.3 15392391 6098269 6708497.8 6652563.2 6269447.6 7982739 4775258.2 3800752.6 4937919.7 3278663.8 3256871.1 6447378.8 4587228 7983087.5 4148553.9 4985946.6 10551277.1 10256211 6152288.3 4279142.3 6617330 4518545.4 6537324.3 5456684.5 5375738.3 6774391.5 7572002.1 3088395.1 4091980.8 9236517.5 6916747 23521063 6816553.4 10166042.9 4261426.5 3130396.2 6217899.4 5309326.8 5422315.6 5473466.1 5864738.1 3482918.8 7964174.9 4457932.3 7644902.1 8791681.7 4089123.5 23864536.1 8493115.8 5113172 8296773.8 12025334.2 10147399.7 8951965 2093460.7 4023198.3 8932256.9 3385429.4 8613760.9 6275799.2 6902679.4 5834809.5 12628132.4 11530130.1 11235717.9 3749726.9 1550302.9 3786385.7 6112517.7 1842495.1 2117907.4 8687377.8 2309848.5 9929835.6 10263896.5 10489162.4 4562318.4 2972610 4138556.9 2182669.2 6903743.7 6513540 2000451.5 6192611.6 3551408 7757492.3 0 4792266.1 10844811.9 2974944.3 4599095.2 6015830.1 8050699.5 3272240.3 1620996.2 10140218.6 9464887.5 12603036 12237802.8 125.071_35 C03007;C05827 1-(1-Oxopropyl)-1H-imidazole;N-Propanoylimidazole;N-Propionylimidazole;Methylimidazole acetaldehyde;1-Methylimidazole-4-acetaldehyde;Methylimidazoleacetaldehyde M+H;M+H Multiple NA;InChIKey=GCQHUBANENYTLB-UHFFFAOYSA-N 125.071 35 3;3 125.0903_76 0 0 0 1258718.9 639573.3 1321745.4 2935602.7 0 0 2569441.8 1686538.9 0 1792714.9 1062418.3 1245866.6 0 0 1016840.7 0 0 0 5237989.5 0 0 0 669825.2 0 0 827115.7 921179.5 992429.6 0 0 0 948410.4 11206577.8 0 0 1360065.5 1898166.1 0 0 0 0 993644.5 1962041.2 0 0 0 0 0 0 1666035.8 677248.5 721241 718208.3 720739.2 834017.4 688843.5 624494.6 3134568.7 801891.9 646077.7 767306.2 2044735.9 0 1192794.9 6234944 1763420.4 0 1615542.8 1297554.9 0 2074144.1 0 0 0 970453.6 850089.2 519748.4 1014078.2 1156694.2 3203622.4 0 1170047.1 1565824.2 0 0 1878821.5 0 1205671.8 0 1991945.3 0 0 7634662.6 2887710.4 624680.5 12375224.1 1139412.8 563272.3 488750.2 345889.2 373306.6 1072866.8 0 445146.1 669405.6 2575071.5 581879.4 595662.6 526573.8 1003646.5 2153254.5 1360490.2 3282911.4 755058.5 0 1887199 698011.1 3205556.8 11933368.2 0 459777.8 444264.4 0 3257683.5 0 0 1459447.6 3640687.5 3098379 1284600.3 0 0 1012258.7 3215218.1 0 0 0 8061304.9 3239437.3 0 0 1118755.3 2426894 1604244.9 0 0 0 0 0 1567129.1 0 0 0 0 0 448316.8 0 2010072.1 675303.3 0 0 267315.6 5879976.9 0 2919067.5 3490886.5 0 0 269098.6 1758390.6 655986.5 0 0 0 0 1891391.1 0 157890.1 1239935.1 0 0 9217774.7 1812143.1 2996572.3 0 1357883.3 0 0 2297282.9 6006963.9 0 2852294.3 0 0 0 0 0 0 0 0 1287455.2 37448.7 0 3078581.6 4479863 1265447.4 0 4281217.5 0 203923.4 1655871.5 8736416.5 0 3950688.4 1361651.5 0 866715.5 0 0 4515294.1 0 849015.8 752464.9 2590802.6 3281128.9 0 3331239.9 151153.8 6863098 0 4145659.9 0 0 154067.7 1291219.1 0 0 59705.9 7668826 0 2779207.5 0 1843130.6 0 125.0903_76 C07539;C09912;C10567 Aminopyrine;4-Dimethylaminoantipyrine;Arenaine;Alchornine M+H+NH4;M+ACN+2H;M+ACN+2H Multiple InChIKey=RMMXTBMQSGEXHJ-UHFFFAOYSA-N;InChIKey=JICZMZVYTMAXGX-UHFFFAOYSA-N;NA 125.0903 76 4;4;4 125.0961_106.9 2811167.9 1293439.9 925610 1730762.5 1804640.7 1193361.6 1948866.1 1600375.1 1429751.2 1064388.8 1759809.1 1812456.4 1231160.4 1586776.8 1430875.7 1586789.1 820302.6 1519398.6 1075509.6 1604244.9 1268768.7 1585666.9 1633948.4 1025739.5 1076042.7 547984 516439.7 1694909 1131635.9 2282279.6 1984552.5 1255641.4 1425151 1813699 1671942.6 1772583.3 2094629.3 2010628.2 1196386.5 1727419.8 1917373.5 1876815.5 1487298.4 2037348.8 1220926.8 1914363.9 1291849.1 1351147.1 986256.9 1752973.9 978100.8 1073412.9 1439065.2 1045492.3 1423134.2 1554474.7 1067984.5 1330022 1602048.2 1750856.5 471931.3 1039906.1 1019847.4 1432178.3 1277137.2 1746949.5 1783703.2 1562344.9 1549790.9 1234077.3 2058946.1 2189164.7 2148900 835773.5 844114.9 2090857.1 1823744.7 1634484.3 1814008 1871860.5 1647098.8 1587685.7 685269.2 1063357.6 1797488 1913329.4 1863849.7 2126824 1312494.4 2051405.1 1851923.7 2021243.2 1865850.9 1805020 1004625.9 1957875.2 1336992.7 1261435.8 1036817.7 1695882.2 1841441 1072642.8 1563108.6 1832071.5 1999219.3 2185679 1040904.1 1435659.9 1536206.4 1280055 1037765.8 2199537.5 942603.3 1773266.5 1960248.8 1416039.9 1627314.6 2165980.4 1463629.1 1400763.5 1437624.5 1780634.9 1954945 852183.9 1727206.3 1651252.6 1233887.3 1973347.3 1059656.2 1664681.1 1068540.1 1670273.5 168488.3 1767131.7 1440112.4 1451693.8 1282032.3 850432.6 1655895.2 1776398.4 1016444.4 1425381.6 1399363.5 1368227.5 912579.5 1374512.4 1403432.5 901458.2 2028069.9 858531.9 1351878.6 646887.1 1490785 1316596 1200827.3 668777.7 1253449.5 999469.2 1446536.2 1451441.2 906077.2 1833868.6 1906907.3 1838045.9 1503183.9 1699425.4 1026075.2 1582957.3 1672338.6 1390772.7 1183659.4 1430799.6 1896044.8 874849 1221033.5 2044540.1 2281785.7 1342495.6 1818295.6 1659790.4 1974294.6 1290367.6 2211418.5 2121298.5 2286885.4 2005565.6 1655010.2 1158315.3 2022600.3 2195007.2 1917466.2 987503.8 1675345.6 1125496.4 1222251.2 1851365.9 1148559.5 1087824.9 1084965.7 891345 799092.7 884511.4 1065774.2 1731069.1 1400130.2 1925133.9 1232620.2 824654 1345989.8 2072617.3 1503617.6 2143773.1 1469116.2 1841924.7 1857456.3 1217439.3 1945897.9 1001817.9 1149318.6 1626411.8 1648366.2 2245505.9 1158792.8 1563753.1 2215863.5 1480858.4 2268796.7 1440880.8 1355763.6 2160868 1835317.2 1677261.6 1924407.6 2012817.9 988474.7 1394266 992582.3 1278017.9 1852354.1 1612642.2 1918190.8 2085772.7 2021784.8 910702.7 1178044.8 1168081.7 2028372.1 125.0961_106.9 C03864;C03865;C06976;C16649;C16650;C16651;C17527;C20793 Ethyl (R)-3-hydroxyhexanoate;Ethyl (S)-3-hydroxyhexanoate;Edrophonium;4-Hydroxyvalproic acid;2-n-Propyl-4-hydroxypentanoic acid;4-OH-VPA;5-Hydroxyvalproic acid;2-n-Propyl-5-hydroxypentanoic acid;5-OH-VPA;3-Hydroxyvalproic acid;2-n-Propyl-3-hydroxypentanoic acid;3-OH-VPA;Rengyol;3-Hydroxyoctanoate;3-Hydroxyoctanoic acid M+H-2H2O;M+H-2H2O;M+2ACN+2H;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple NA;NA;InChIKey=VWLHWLSRQJQWRG-UHFFFAOYSA-O;InChIKey=OASKNPCLIHUTTL-UHFFFAOYSA-N;InChIKey=ZIWBCJXKYKOLJK-UHFFFAOYSA-N;InChIKey=LLPFTSMZBSRZDV-UHFFFAOYSA-N;NA;NA 125.0961 106.9 4;4;4;4;4;4;4;4 125.0961_190.2 3855063.6 2246178.2 1878970.9 1796041.1 837596.2 2589583.3 2151906 1781019.2 2313070 766800.2 2098185.1 2904970.7 1329512.4 2198928.2 2050680.5 1581424.8 2138378.8 1719082.7 1594868.1 2044808.9 2162578.5 1598666.8 1272664.4 2579504.5 1913320.7 1847915.2 2327615.6 2186233.6 1398866.6 1283201.3 1906964 2178158.9 2932882.6 1339476.7 2111412.2 2081489.6 1374726 1970809.4 2922077.6 2206802.2 3570708.5 1083100.8 2232873.9 1629528.9 1706511.6 896244.4 2101243.9 2395176.5 1553340.6 2103496.7 1935295.9 2832784.2 1924578.7 2055716.5 2037775.1 843960.6 2437725.4 2065430.5 1545168.6 945928.2 849751.7 2202935.6 2136363.9 1716420.7 1609491.4 1979044.8 1264139.6 1931829.2 2452791.6 1714777.4 2247996.1 1584914.2 1146795.2 1182443.3 1973749.4 2639759.9 1693487.4 2316274.4 1996229.9 2251505.6 1708921.8 1327345.2 2207423.8 2320333.6 2548909.4 2507694 2188362.3 1168925.7 2078951.7 1161411.6 2186531.5 2362186.6 1666617.6 148875.5 2193867.9 1407327.1 2378021.2 2956209.7 3085209.2 2752190.6 2064625.1 1487394.9 2273803.6 1291968.5 2761770.4 2959747.5 1461522.5 2318322.4 2370881.7 2345764.2 1142142.7 1860893.7 1547279.7 3589298.2 960356.3 2086014.4 1797825.5 811460.3 1393238.9 1160208.2 1452140.2 2393540.8 1707385 2857910.2 1772527.9 1799267.5 1823404.8 2431441.8 1762361.9 2552538.1 1252719.2 2320790.9 1809769 2095370.9 1799565.7 1807460.4 1779628.5 441177.7 1425778.4 1969937.4 1723721 1868573.9 2267716.7 1955206.6 1387693.9 1375218.6 2669136.8 2376720.4 2258514.2 2441617.2 1314516.5 2306571.1 1470929.3 1068504.7 1997747.1 2595654.6 1794220.1 1105108.1 979256.8 1634763 1780306.5 1575063.9 2247499.8 1801232.8 1923261.8 2443970.6 1417688.8 1975335.1 2370939.9 2106805.7 1311027.2 1845749.4 1360202.2 1533278.4 2046963.7 1375027.1 1577234.5 1799223.9 2566305.4 2705927.8 2327657.1 2843498.6 2381930.9 1640492.9 2829823.3 1943183.9 2488239.7 2203454.3 1908157.1 2187045.5 628038.1 2479836.8 1522875.7 2828819 1611124.1 1337856.1 3669967.5 1595290.1 1201344.9 2117157.1 2328096.7 2783550.2 1861448.5 841541.6 1283194.8 2019823 1828240.1 1966619.7 2181986.2 2043451.6 1523768.1 2529137.1 933286.4 2602545.7 2363005.2 1284814.6 1051182.9 2176504.3 1946885 2268656.4 1940013.6 1904130.9 3328093.9 2966565.3 2902245.5 1032408.3 2669651.6 1850154.9 763491.5 2132008.2 2370547.9 2154343.4 758113.3 1175559.7 1358131.8 2085020 1410112.4 1927931.4 1415921.2 2066936.2 2024586.7 2012036 2715532.1 2166278.8 2079466.4 1781170.7 1475479.5 125.0961_190.2 C03864;C03865;C06976;C16649;C16650;C16651;C17527;C20793 Ethyl (R)-3-hydroxyhexanoate;Ethyl (S)-3-hydroxyhexanoate;Edrophonium;4-Hydroxyvalproic acid;2-n-Propyl-4-hydroxypentanoic acid;4-OH-VPA;5-Hydroxyvalproic acid;2-n-Propyl-5-hydroxypentanoic acid;5-OH-VPA;3-Hydroxyvalproic acid;2-n-Propyl-3-hydroxypentanoic acid;3-OH-VPA;Rengyol;3-Hydroxyoctanoate;3-Hydroxyoctanoic acid M+H-2H2O;M+H-2H2O;M+2ACN+2H;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple NA;NA;InChIKey=VWLHWLSRQJQWRG-UHFFFAOYSA-O;InChIKey=OASKNPCLIHUTTL-UHFFFAOYSA-N;InChIKey=ZIWBCJXKYKOLJK-UHFFFAOYSA-N;InChIKey=LLPFTSMZBSRZDV-UHFFFAOYSA-N;NA;NA 125.0961 190.2 4;4;4;4;4;4;4;4 125.0961_22.2 2361542.1 2121920.3 1802571.8 1785779 1011849.5 1026630.9 1274968.9 1492555.6 2132773.8 1233049.8 2941010.9 1162786.1 1082943.2 964755.2 1016234.7 1892009.1 1140600.8 1076893.7 3775975.3 961093.9 1330112 1294785.5 1177214 1574016.4 1369352.5 1781768 1713958.3 3301454.3 1071474.4 3688713.2 1384567 2549520.8 848861.8 1149022.1 1060269.8 1465122.8 2205468.8 1116109.7 1034774.3 1224870 4990358.2 1283031.5 1379341 2078507.5 2688968.4 2089434.8 1652177.7 950485.9 2270427 1925368.3 1451274 1874741.6 3936626.3 2654394 1574965.9 953239.8 1043854.9 1148888.5 818477.2 2252971.7 1004584 1764090.5 661224.8 1531097.6 1213143.9 1317147.9 1282224.3 1168245.1 1133612.3 921627 2539837.9 1106483.9 1998619.7 1652443.6 3813899.8 1070235.9 942908.9 1925242.7 2181635.6 1253532.6 2165713.2 2922072.1 473610.6 983183.5 2081501.1 1615900.5 2005721.2 1424857.4 1171548.5 2386123 1117567.8 3399887 1105814.3 1415018.1 1265075.3 814612.1 1335497.3 2937449.2 2147021 1615086.8 1795928.1 1248690.4 2316446.9 1297578.6 1706344.8 1147221.2 1234397.5 764699 1595302.8 1181194.5 1082138.8 1536170.2 2043019.5 4217862.8 2820312.1 1017464.5 4144489.7 714884.7 821235.5 1799635.7 1378708.8 2404747.6 1921189.2 2573280.7 826825.6 1524718.5 804779.1 1091354.7 1535755.2 1353712.6 1507457.3 1762820.9 1090277 1306765.5 1570763.3 2330828.7 988880.8 957278.2 2872733.6 2396912.5 959867.1 1243343.6 2309606.2 1721914.9 1102530.1 1685353.9 3111805.2 578450.9 2661781.3 1371457.5 2031769.9 1690928.9 1465858.5 1539704 800479.3 1588636.9 2175921.5 2287965.7 1102927.4 1201171.2 1269693.5 1140917.8 1150090.2 2251996.3 2796924.6 856260.7 1407820.8 841942.4 3668242.2 2594021 1365194.9 1674887.7 659334 3266112.9 1957612.5 3288986.5 2269192.5 1050642.3 1416049 907909.8 4806273.5 1060040.2 1204161 1010455.1 1355088.7 930443.6 1100314.9 2326026 937791.3 1047551.1 1286806.8 1921537 2094459.1 1245075.5 2903039.3 1232908.4 1722968.8 2836410.6 2206246.6 1348299.6 2411596.9 2249380.3 1605718.6 1434432.9 1123662.3 1155328.3 4292017.8 915287.4 1662926.6 925348.2 1932156.9 1450830.3 2387937.2 1390857.8 1184227.6 1282948.2 1571328 1035621.5 1936293.9 1742863.4 873627.2 1920346.2 1341762.8 2328127.2 3714191 1577447.6 4557600.6 1843477.9 1130526.3 1841232.5 1136589.1 1668982 904715.4 1246065.5 777177.6 1228938 1075394.1 2138496.2 1471556.6 1573942.6 912232 1206421.6 1155938 2080078.9 2656715.2 3352470.7 2002249.8 125.0961_22.2 C03864;C03865;C06976;C16649;C16650;C16651;C17527;C20793 Ethyl (R)-3-hydroxyhexanoate;Ethyl (S)-3-hydroxyhexanoate;Edrophonium;4-Hydroxyvalproic acid;2-n-Propyl-4-hydroxypentanoic acid;4-OH-VPA;5-Hydroxyvalproic acid;2-n-Propyl-5-hydroxypentanoic acid;5-OH-VPA;3-Hydroxyvalproic acid;2-n-Propyl-3-hydroxypentanoic acid;3-OH-VPA;Rengyol;3-Hydroxyoctanoate;3-Hydroxyoctanoic acid M+H-2H2O;M+H-2H2O;M+2ACN+2H;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple NA;NA;InChIKey=VWLHWLSRQJQWRG-UHFFFAOYSA-O;InChIKey=OASKNPCLIHUTTL-UHFFFAOYSA-N;InChIKey=ZIWBCJXKYKOLJK-UHFFFAOYSA-N;InChIKey=LLPFTSMZBSRZDV-UHFFFAOYSA-N;NA;NA 125.0961 22.2 4;4;4;4;4;4;4;4 125.1074_20.4 3037664.8 321145.2 1112547.5 1632810.8 934124.7 354808 2322620.6 3266064.6 425079.3 4487820.2 227195.9 196705.5 2568530.1 458434.1 1066886.8 726854 578845.9 685594.4 474875.3 250934.3 512620 244873.5 1993312.6 237135.7 472856.2 1066488.6 1088949.6 255990.3 287514.2 276223.8 932712.7 1474717.6 257668.2 229878.1 671275.9 224403.3 251836.2 310881.3 991123.6 2272416.7 262620.7 245330.8 1058992.8 225896.6 5518209.2 262997.8 221573.7 505791.8 1001702.1 1516468.5 1169449.3 1032024.8 1102534.3 125821.9 2874857.6 219622.9 2830666.1 2031782 1751221.6 207841.4 183374 205965.5 261778.8 1760833.1 266012.1 193610.3 243877.8 237521.4 775115.8 242177 243464.6 2689854.6 1929631.2 1068831 788871.5 1670276.5 583929.8 281861.2 291557.9 287348.1 1592255.8 269350 272349.5 281360.5 277982.6 277936.1 298730.2 288820.6 268996.2 260795.5 299170.9 2346180.6 2008867.2 315734 295886.2 287155.3 5766409.1 1253892.6 690408 2272569.7 2619737.6 1922799.5 1527985.5 394734 425571.3 379567.7 404396.9 847343.8 411945.9 413309.6 421194.7 412940.5 385836.3 413780.4 387766.4 431104.5 418708.3 426521.3 411826.4 418126.8 4371882 411288.6 384252.6 1758523.4 405088.9 408788.2 510667.4 407958.8 427960.2 430913.9 1180435 2315872.3 425115.5 393268.4 2028972.5 2132683.4 422051.2 613673.2 448685.2 422481.2 426083 411746.4 6214549.4 1677531.1 415169.3 432134.1 849166.5 421537.3 1537355.1 693086.6 1993377.6 508648.6 1237688.3 270874.9 2027853.7 0 222156.3 2454905.8 3571818.4 0 35383.1 1072300 2950.8 15746.7 12664.6 31282.2 2416891.7 37676.3 8043.7 15982.3 62160.1 1227892.6 42260.4 781134.7 1830250.8 62073.5 52407.7 65149 585386 1624177.7 1421061.5 2349792.4 61793.7 2047992.8 3673309.4 943502 2393486.5 2337118.2 87441.9 96563.8 63387.6 534332.6 1215970 1444307.8 1650926.5 857420.5 1467274.4 196785.7 3356174.8 3463472.5 1547372.9 930581.4 1281236.4 272875.8 285318.5 700204.8 313888.9 261570.1 283853.6 1080100.4 251507.1 254714.7 1984486.5 264777.7 268880.7 306274.8 303758.6 299602.9 278082 268120.7 301265.4 302710.8 2528511.3 1828646.6 244857.8 642571.2 284890.3 311953.5 1006622.7 285436.2 280998.8 2054509.3 276705.8 457095.4 855599.8 279905.5 4709364.7 629370.5 310685.1 295233.9 2550498.6 307422.7 265340.4 2618420.7 1557129.3 3782041.7 2549713.4 125.1074_20.4 C06181;C11505 Piperideine;1-Piperideine;Propylene;Propene M+ACN+H;M+2ACN+H Multiple NA;NA 125.1074 20.4 4;4 125.1325_25.7 1904482.7 0 10619921.7 0 1926177.3 1977661.5 1454423.6 2216057.7 2274314.3 2271487.5 1644789.3 1906939.2 1922641.5 1447270.8 1765859 1939661.1 2126831.8 2322073.7 2546186.5 1837926.3 1682179.2 1804596 1595584 1913641.5 1646274.8 908269.5 0 2453096.5 2075032.7 1423850.6 1898322.3 1918223.1 1786363 2170112.5 1691175.8 1830367 2402254.4 2080346.1 2003075.1 2191857.3 2143612.9 1758571.8 2545937 2463730.4 2342649.6 3018880.7 1896086.6 1928909.3 0 0 0 0 0 0 2207379.4 3431509.1 2189340.4 1759320.6 576109.1 1849064.2 4790835 2914571.1 2764383.5 1574499.6 1433056.5 4225697.5 1201747.3 2729125.5 2943423.5 5480572.3 1874351.5 1393987.2 3341225.2 693327.3 0 0 1463580.9 1270410.5 4394117.9 2906487.3 981884.9 1186826.3 2150918.4 1136075 983046.1 990219.4 1098141 1252041.6 1744064.6 2469864.5 1917795.1 1453699.1 1850758.9 2142847.1 1465645.3 1537027.3 1582991.8 0 0 0 0 0 0 3303516.9 3906935.8 1609723.8 3393877.3 1822845.2 2629540.8 983147.9 1917347.3 1162873.4 1693588 1712976.4 4129530.6 1168324.5 3184019.7 1707310 1810809.7 2767578.7 172699 1923299.2 2335042 0 1846626.2 4147719.9 1746811.3 2150777.3 1290395.5 1846794.6 1406515.2 3154227.6 3122358.7 2930790.7 1562519.9 1523598.1 2269514.9 0 3278859.1 1702838.3 398912.7 2202112.8 537442.5 1812390.8 2862814.1 3484272.9 0 0 0 0 0 0 1114254.4 3562708.9 5466481.3 2291252.6 1742183 1139845.2 890131.6 2875945.3 1115467.5 2009014.3 617131 3757367.7 2038782 4581628 1837240.5 2217308.1 3601704.8 1832239.4 1530482 553449.2 4258804.3 0 0 764362.5 1484898.8 1832689.6 2521194.8 1166995.7 3269703 2462342.8 2226193.7 2519151.1 1689458.6 3254898.9 699024.1 1535946.9 1509988.1 1925540.1 2169939.3 1919145.5 2177464.8 1198016.5 1762396.2 1882125.1 0 0 0 0 0 0 3377036.7 2674231.2 5982507 1566894.1 2001203.7 1134549.2 1539038.9 1822007.9 2563665.3 1852307.8 3549050.3 1102245.3 3428881.5 1360410.3 2157705.3 948609.7 2423436.7 1798758.3 1619930.4 2129045.6 0 0 2174797.2 2044274.3 1224645.8 1595192.9 3011747.8 1996587.7 1886371 1518576.1 3731835.2 2019184.3 0 2170867.9 765457.1 2628448 1417057.9 918407.6 1525781.3 1142822 1948504.5 6734857.1 0 0 1380726.5 125.1325_25.7 - - - - - 125.1325 25.7 4 125.2675_80.4 295550.1 146042.7 191088.5 4347785.3 287994.1 708356.2 452398.1 360726.8 471411.1 463189.5 450882 388919.8 232233 435273.4 6186892.1 646113 1099629 345739.1 4822698.2 768933.5 394205.7 997965.6 1038794.2 949032.3 440756.2 3282784.2 318825.7 0 812715.5 676709.7 897755.8 537761.6 2829395.6 301849.6 623921.8 521167.7 739702.2 414686.3 877695 263762.6 492809.6 811275.1 482792 996242.4 668312.9 1091104.9 1190452.2 1221047.8 253694.3 432675.6 2129027.1 163344.2 6945538.9 385426.3 331655.9 4246828.1 684403 516954.4 1604480.5 492714.1 1796095.9 573142.9 497886.1 922629.5 1946658 873864.9 1493047.4 738012 429745.1 673433.9 1939358.2 390420.2 694258.8 865624.9 173787.2 305101.6 548556 892491.3 817390 578761 500713.8 790321.5 880553.5 490468.5 856136.5 1389497.8 236212.3 448154.1 353930.9 305021.8 501997.5 128993.4 0 788859.4 1590979.4 680114.4 454698.6 843589 481643.6 4809312.4 4251368.9 136917.1 139095 3625236 538982.7 490148.8 1127006.1 237741 480030.7 803428.2 2091784.9 1015968.2 527146.4 665793.9 600339.6 1831245.3 1800949.6 956730.7 223900 324426.3 1493312.2 352581.5 320802.9 855649.9 4189296 158117.8 712977.3 444646.5 136987 541935.7 2317594.9 3849111.2 625531.1 180416.6 720657.8 124774.3 157396.1 0 221115.9 524596.8 205379.7 131992.9 248131.1 163545.6 288480.4 1007716.1 4543776.9 78443 0 0 6781007.8 0 444312.5 2128598.5 632761 247839.2 630128.7 329784.7 209110.8 1292636.8 344524 318914.8 530378.6 162052.5 802820.1 3176694.9 796275.4 259903.4 1678492.6 758402 250066.9 1536754.4 315215.2 584470.9 0 525944.7 1844560.7 490268.1 1761432.8 726588.2 370211.8 265543.5 201291.2 1267750.3 533391.3 252957.4 473294.6 226972.3 307289.1 236089.6 2288692.6 4008809.8 226559.2 371999.3 283896.1 2133319.6 1284055.1 615243.1 96367 0 61062.6 197609.1 2077713.9 391828.9 369032.3 440341.9 718622.2 1631017.5 501027.6 1131584.5 295630.8 400095.4 373608.8 515779.2 2357843.4 2207259.2 1700902.7 2673368.7 141487.4 2363085 409305.2 663073.7 0 6947617.8 170415.5 2180489.4 419861.6 2456393.8 118753.7 655564.5 192733.9 2092383.8 133321.1 126324.1 0 170094.5 383132.3 869828.7 1095214.2 1612228.2 125852.5 390364.6 141759.3 1565881.2 59210.3 0 133262.7 125.2675_80.4 - - - - - 125.2675 80.4 4 125.507_114 865477.1 1200542.1 958261 668379.1 801748.5 223344.9 485223.3 1450191 637300.5 385615 881551.4 416403.4 653262.1 445058.9 842084 403436.6 578311.6 160691 475182.6 707602 424621.9 1468894.1 932855.6 669384.4 178266.6 996584.2 660018.7 497506.5 686779.4 224865.1 734899 318886.2 480224.3 405707.4 1052513.8 494311.5 449063.7 444056.7 279942.3 261781.7 182821.7 338159.4 1324042.7 592776.5 680379.2 181281.8 440123.7 602324.4 609413.8 681741.7 1553577 1150719.4 583697.3 870113.1 434851.1 378887.5 473190.6 496150.7 393210.3 428345.3 550433.7 472860 456790 393611.4 413884.4 872175.2 528875.9 715889.7 464403.2 558586.8 1520690.7 346293.8 525682.5 485621.9 1224887.8 2852617.7 445659.2 423762.1 561392.1 686250 374471.1 595537 715150.7 626018.6 428744.5 504463.8 785763.7 589063.1 394908.1 399195.3 372717.3 688719.4 432229 457833.3 581668.2 374231.4 991010.3 496923.2 636140.7 1013132.1 893972.4 695821.9 767633.2 919145.6 647685.9 503209.6 521771.9 422193.8 674109.8 399899.7 432916.2 677770.5 472864.8 1447937.5 518500.2 418083.7 848886.1 521400.4 485993.4 567033.5 570288.3 415326.2 513609.9 707080.3 492570.3 541212.1 411263.6 421006.1 460214.4 647037.4 433971 413565.5 447029.5 452575.7 477180 496599 459519.9 313435.5 411004.2 644482.6 827692.1 376702.5 700349.2 599083.8 524600.8 532990.8 2993846.8 811571.5 1065176.7 854099.2 420252 481626 326324 297682 453601.3 450668.2 621188.7 308334 661813.4 372673.3 486201.1 303214.1 1101468.3 440074.7 443853.6 424496.6 517533 1148143.1 464126.2 409231.8 1324206.6 649282.8 410875.6 714211.9 488761.1 1034658.4 541629.4 475979.9 807347.2 363959.3 1919329.1 552089 764402.2 552603.8 430311.6 488788.8 339686.3 554073.3 2137785.1 585609 445487.4 514541.8 303239.5 468468.9 501845 1057795.1 505725.6 645899.8 1087219.4 854636.6 663304 641461.7 498734 613221.6 713533.6 584289.8 488209.9 444223.4 607881.5 462255.6 591764.1 395047.4 455196.5 507887 488883.9 429207.2 742665.8 906214.7 600208.8 758599.5 462005.2 908174.6 761549.5 3283378.7 433159 520858.8 542485 542247.7 496699.3 419908.3 522983.4 632560.5 425862.6 581036.1 660003.6 966219.4 612300.3 618777.6 469081.1 468151 560871.9 515969.4 508417.1 561166 702572.1 711623.2 571848.8 125.507_114 - - - - - 125.507 114 4 125.5295_19.4 544978.4 229132.8 477041.1 242264.4 174584.9 417136.9 123000.8 158815 547851.3 163805.3 233172 195466.2 357871.2 123941.9 203348 95905.8 111831.7 119657 641187 255478.1 189204.8 184988 189327.6 104444.1 221509.4 249751 276034 182135.5 157133.5 293068.7 109930.8 96692.7 281008 145555.3 394738.3 142987.5 133676.8 89027.5 225064.4 152384.8 183186.7 199223.8 170339.7 100899.6 98763.6 79196.5 81415.2 49886.4 170121.4 204134.3 306652 258455.4 486821.5 634879 506888.7 236232.3 167879.2 163936.8 152144 223004.1 188818.2 166865.9 213836 258607.1 188792.1 182547.1 141876.1 225209.1 145229.6 202797 127870.8 102168.3 127758.8 201823.9 358652 299341.4 310226.5 140327.6 124351.7 101383.7 134475.4 155443.8 149923.6 106773.6 135372.7 104941.1 586434.9 100106 102499.9 106305.3 146548.7 106518.9 141229.6 151034.6 602354.3 140799.9 308484.5 279463.5 178098.1 204739.8 282140 266636.2 266877.4 362247.3 171891.8 158724.1 229273.1 141144 418880.2 149984.2 217548 136625.2 285605 161831.7 139088.3 129710.5 569257.7 177321 130933 124110.6 143616.2 125421.7 158002.2 151040.5 186647.7 279531.4 265176.3 97458.6 118282.3 137572.3 132286.6 113566 188698.9 216321.4 146998.7 152501.3 117940.5 809238.2 155948.9 163980.2 164093.5 127543 137609.4 115878.6 110752 169831.5 403437.4 364909.9 328472.8 235262.8 270115.4 191308.8 182473 185350.7 176094.8 139543.8 162972.1 129095.2 206658.4 151547.9 152376.2 141139.1 170428.8 216590.7 158952.8 161580.7 465944.3 493693.5 159746.1 164396.9 137637.1 660486.5 149683.4 363922.1 170166.8 169050.2 187009.4 154331.3 153422.1 381269.3 141423.3 184420 152669.8 175501.4 194178.1 152956.1 134360.6 149546.8 148117.1 203461.6 172815.5 136810.3 121366 165281.4 878228.8 167579 158620.1 300149.4 167869.3 179919.5 183642.2 192070.6 220078.4 176515.8 174720.5 191991.4 220889.2 159597.3 195035.4 181240.4 184739.1 160502.1 239034.1 244872.7 165993.3 192072.6 206560 159689.3 189503.1 1018388.6 155983.5 144542 188397.1 192798.9 172720.8 190079.6 152315.5 160006.5 157859.8 170816.8 143749 179593.1 153332.9 200500.7 629492.3 224562.5 148880.5 154327.4 168179.2 130129.1 145766.2 319554.1 181432.7 157193.5 178659.7 183539.1 191711.2 125.5295_19.4 C16201;C16202;C18428 1-Naphthalenesulfonic acid;Naphthalene-1-sulfonate;2-Naphthalenesulfonic acid;Naphthalene-2-sulfonate;Diuron M+ACN+2H;M+ACN+2H;M+H+NH4 Multiple NA;NA;NA 125.5295 19.4 4;4;4 125.5295_295.9 3645129.9 4416048.6 3291245.9 2707275.8 4105723.1 5773482 4027878.3 5036474.3 6877932.9 7116772.4 6322340.2 4705474.2 6064665.7 4383064 5582271.9 4501471.6 4508514.8 8579952.8 5405757.4 11737852.1 4487031.3 4856694.1 4439550.9 4597774 4350508.3 2422437.9 2153796.8 4208733.5 7779658.9 4482093.3 4075190.3 4234564.8 4075380.8 4320504.7 6602492.3 4314534.4 4402154.1 4064536.9 4188619.5 6193009 4338907.8 4280812.2 4305380 4212133.3 3975176 3956890.4 4024050.9 3891753.5 2495308.3 2407496.5 1991202.8 1040432.1 4783637.6 2384999.9 2313197.1 2662863.2 4778871.4 4636301 4458219 5447699 5373774.5 4538514 7635837.1 5344085.4 6330563.3 6438239.7 4456424.7 8450298.1 5084762.3 4259154.8 5690019.5 3277874.4 5563789.1 5684317.3 7808729.8 1557456.3 3079899.7 3914453.7 4013462.9 6437323.6 4438800.7 4720739.5 4335614.5 4283208 4475671.8 4920846.3 4630697.5 4716377.3 4259374.9 4434804.1 6097301.4 4457040.5 5281405.4 4350029.4 4718144.1 5513757.5 6463815.8 1421631.8 1246805.1 1274258.7 148819.1 3342785.6 2252761.9 3568555.3 4722818.9 4038106.3 5594398.5 3728655.1 5265927.8 5199906.7 6161913.6 4907476.4 7997247.2 6417050.7 4836099.9 4936669 5695908.9 4996486.3 6745743.9 4833690.6 4588526.1 5744292.8 7398760.9 1299758 3195153.3 4654990 4223774.7 4829817.2 4553409.6 5382062.9 4706733.7 4617966.1 4531842.4 4842478.4 4216275.6 3947505.2 4302776.2 6182079.1 6113935.3 4499294.6 4149785.5 4245869.1 5453819.3 4565682.5 3974150.9 7018632.5 6077066.7 1314520 802176.8 2216965.5 5375853.9 3282219 4371007.2 4976231.5 7410158.3 5727574.6 7428709.8 5252305 9399700 6118771.3 4857227.3 4851419.4 7199684.5 5164658.7 4930439.6 5547380.6 5688232.5 5021562.5 4834115.9 5007879.6 4207627.5 5108777.5 7703514.4 3693418.3 2583073.1 3382387.2 3737718.3 4657742.8 3583004 3263438.9 3574000.8 3320436.7 3296043 3388319.6 2870499.1 2628426.3 4391800.2 4238732.3 3777219.6 4243809.1 3250123.9 3357418.4 2760840.9 3160497.5 3544462.9 3556921.8 2302385.6 3279728.5 1939777.8 5458570.5 2561521.5 2535122 3863483.9 5598382 4651473.8 4163074.8 4983923.3 5221661.7 5777168.4 4250691.4 4566273.5 4742012.7 10797116.2 4737387.8 4183593.8 4022723.3 4489100.8 4149735.5 3984738 4522376.5 3862148.8 4961662.8 3315019.1 2479025.8 3111397.3 3966961.4 3286865 4750064.8 3919990.2 4250169 3866615.1 3781323.2 3512473.2 6647010.5 3223136.9 5270474 3801683.6 3580493.9 3088391.8 3591113.4 4187849.4 5960150.7 3738488.5 3484817.1 2775095.5 3046282.6 3079146.3 125.5295_295.9 C16201;C16202;C18428 1-Naphthalenesulfonic acid;Naphthalene-1-sulfonate;2-Naphthalenesulfonic acid;Naphthalene-2-sulfonate;Diuron M+ACN+2H;M+ACN+2H;M+H+NH4 Multiple NA;NA;NA 125.5295 295.9 4;4;4 125.9604_117.6 2883445.2 6894360.9 6636363.9 7871460.7 5001114.2 4328877.7 4429700.8 4512711.9 4363591.7 4206214.3 0 4468322.9 4071581.4 3977731.4 4051001.9 3709291.1 3720198.8 3692308.2 3727668.3 3601905.9 3866521.3 3824306.9 3470891 3643163.9 3849064.9 9320709.6 6949384.4 4426190.1 3513013.9 3176988 3803629.2 3300626 3428111.7 3511664.8 2578977.8 3364394.6 3721892.4 3381539.8 4023430.4 2786417.8 2994248 3202610.2 3651549.4 3166430.6 3535797.7 3828335.3 3989292.4 3973234.2 4402485.9 5865078.3 8697589.1 7815032.4 8550343.9 7703775.5 2979557 3429638.2 4843855.4 3653597.6 3357651.3 3731311.4 3362148.4 3391059.2 3648119.1 3725080.2 3464684 3755129.8 3277388.1 3636712.9 3767170.4 3707203.7 3622297.7 3581415.1 3765046 3607347.7 7202297.9 6093573.7 3524748.2 3501785.8 3794744 3636238.9 3440472.3 3589038.4 3544491.1 3477005.3 3604362.3 3736007.8 3297198.5 3553371.3 3761829.2 3945188.3 3536218.1 3809485.8 3498519.2 3061756.2 3677149.8 4057307.7 3634545.8 6527761.7 6832748.3 8718002.8 6621475.8 6827865.9 7551636.1 3163600 4598342.4 3140347.9 3850300.9 5929278.4 4592134.6 5607175.2 4615982.5 3665100.7 4217097.1 5355299.8 4053182.7 4414109.6 4020488.3 4769096.9 4474150.3 4761784.9 3582889.9 3709886 3306674 7861610.7 4040986.6 3915441.4 3929731.6 3757001.2 4472523.9 3482080.4 4991952.4 3905843.5 3723887.4 3063534.8 3364254.8 3138915.3 3248546.5 2662287.1 3036142.7 3374321.7 2906915 3652526.3 3876878.2 3669774.2 4090332.4 3700147.8 8789045.7 5876748.7 8115962.4 7425951.2 8541197.8 4938082.4 3356185.4 3894407.5 3797866.7 4007548.3 3830337.5 3757263.5 4136008.9 3888693.1 3869841.2 3922228.1 3814604.2 3576562.6 4001621.3 5560716.7 4287090.4 3944328.4 3956210.4 3740095.4 3155040.7 4613065.6 3893679.1 9474082 2903875.2 3310388.1 4111391 4420261.1 4255785 4042835.4 3842296.8 3263206.5 4686794.9 3896013.2 4249618.9 3855806.1 3810776.5 3959185.4 3276963.8 3993818.9 3856379.2 3061492 3492471.9 3752178.5 3820421.7 3046261.3 6592955.7 5103621.2 9055655.6 9433529.9 7711141.3 7173662.2 4300174.3 3826810.2 4353805.7 4451742 2770839.6 3787096.2 3849298 2934517.4 4343102.3 4275848.1 3532513.4 3806564.9 5088092.3 4548835.9 4492556.5 4686905.1 3635492.9 5834378.3 5168721.8 4385528.9 8644666.2 6351371.1 3712973.1 4773215.7 3334242.7 3600958.7 3741532.4 4192906.9 2404067.6 3021793.2 3651237.1 3233530.9 2934992.1 3575222.6 3976164.9 3475141.7 3963707.9 1589618.5 3095782.8 3302283.7 3860634.2 4801620.2 4423414.3 5027438.9 3485197.4 125.9604_117.6 - - - - - 125.9604 117.6 4 125.9642_294.1 1154649.1 2040836.3 2203588.6 1825212.1 1698495 2265688.4 2468249 1801930.4 2982432.6 2773143.2 0 2107313.2 3060645.5 2177007.8 2450407.6 2272166.1 2365183.9 2846758.9 2516491.2 3747410.6 2294230.2 2308898.5 2061696.5 2276412.7 2038722.7 1487314.9 1425516.1 1732631 2276160.6 1473060.1 1907487.1 2006265.7 1969383.7 1993636.2 2613450.5 1974839 2057065.6 1979524.7 1860090.7 2210170 2350650.3 2006770.9 1802672.2 1950856.8 1706119 1834291.4 1790661.9 1672021.9 0 1307096.3 1130889.9 0 0 0 1655298.7 1395321.3 1546783.6 2160668.7 1656783.6 2659409.2 2374146.2 1959404.5 2923828.5 1806292.4 2829642.3 2714408.2 2349500 3446023.8 2216198.9 1933725.1 2314824.2 1690272.7 1818155.1 2285174.8 2639927.5 2169451.8 1111752.7 1588664.6 1901438.9 2285584.3 0 1979028 2103155.9 1763749.6 1851114.2 2102110.7 1756149.4 2050951.2 1742078.1 2004741.9 2510593.9 2045861.1 2408560.6 1535776.9 1825709.5 1887451 2163431.3 0 1206505 1061023.1 0 1834521.8 683127 1747666.3 2091961.6 1467107.3 2080820.6 1404245.1 1847625.1 1785418.7 2492582 2204279.2 3643529.2 2621327.3 1602300.5 1633926.7 2809150.6 2034970.4 2149433.3 2150618.6 1724831.5 1957485.9 2252680.7 1383739.3 1383186.1 1960116.1 1695981.2 1820703.5 2306545.1 2404029.6 1832591.2 2145412.6 1832237.4 2378543.5 1749680.5 2136087.2 1981532 2486844.3 3018652.2 2257379.6 1630890.8 1774505.7 1879796.5 2087400.8 1969871.7 2413647.5 2358624.5 0 0 0 1465758.9 2020849.5 3100436.5 2053930.4 2938806.5 2372666.7 1970498.7 2169455.5 2995507.7 1933195 1675589.3 2363376.4 2385916.5 2009811.2 2309355.4 2646243.2 2423503.6 2078415.5 2702971.3 2241712.4 1915571.4 1098773.8 2487460 1477528.5 1673707.2 1445940 1595193.1 2049963.9 2162140.8 1663807 1770789.4 1611911.1 0 2236558 2015723.9 1489953.8 1993865.1 1105916.9 1920452.4 1706376.2 1580404.8 2112901.6 1710053.6 0 1604669.1 1701255.9 1435319.2 1458590.3 949607.1 2456813.3 0 1639725.6 2116551.1 2221333 1813865.3 1993076.2 0 2360052.2 2716407.3 2030714.7 0 1356163.5 3134205.8 2145040.3 1975872.2 1948406.4 2419799.9 1965813.9 1527017.6 0 1605438.3 1698456.5 1206806 0 1456054.8 1998686.2 1732140.4 1489233.2 1396845.6 1407903.7 0 883528.2 1528025.6 2207453.9 2085600.3 2226659.4 2141225.7 1386488.1 1277513.9 0 2141952.1 2140876.8 1746798.1 1364165.6 2037616.2 1375014.8 1825718.4 125.9642_294.1 - - - - - 125.9642 294.1 4 125.9643_20.2 215666.1 292579.1 251131.5 142363.4 208673.1 315557.3 189155.6 294413.2 139209.9 175202.8 0 267925.7 187523.3 359761.3 333795.2 110582.9 220855.1 100378.6 202851 275283.9 211036.7 114370.9 114146.9 126567.4 120295.8 0 0 212435.7 192004.4 271720.2 116955.3 254594.6 79478.5 97038.2 93669.8 107628.7 106959.3 177729.9 212084.8 137027.1 191492.8 95456.9 119952.9 133533.3 180365.4 190609.9 134146.9 344093.4 0 369129 0 0 0 0 198389.1 188837.8 0 225716.1 244805.7 223551.3 305119.7 196459.7 227679.7 170370 89285.9 214981.8 104877.8 288184.2 299946.8 123216 75624.7 108623.2 112863.9 198808.9 287217.9 279088.4 217254.9 0 254876.3 181236.7 0 113993.4 350518 269059.5 297195.1 125325.6 119872.1 123186.6 210312.8 154206.7 124131.4 94999.6 134073.2 394523.1 98522.4 225623.8 76831.5 0 0 203148.7 0 161261.9 0 321152.6 120577.4 185013.2 89138.5 253154.5 94427.3 120486.4 280153.1 230847.1 111184.4 356784.6 105019.3 136236.2 110060.1 154712.5 242665.9 231254.7 150808.8 224961.1 172124.3 371472.1 199996.1 143455.2 256535 197104.1 118674 271174.3 86918.5 330882.6 251009.7 183695.2 90935.4 225815.1 126113.9 309302.4 206940.5 121983 86313.5 186588.3 206435.4 169374.1 115500.6 94860.5 304283.4 0 0 0 281061.1 212653.2 326767.9 89871.7 168571.9 70896.6 258322 273277.8 255178.3 90456.6 128066.7 242513.6 168082.4 114131.1 177251.3 357572 238283 76919.6 159005.7 252015.8 158486.3 178456.2 193557.2 346445.7 196501 81678.2 0 0 188841.3 158716.1 279354.5 115638.7 0 322793.9 323946.3 195702.8 166482.1 227362.1 143227.9 0 79490.3 106388.7 0 0 286702.6 197535.2 0 132151.9 0 0 0 0 239421.2 122087.3 118962.4 0 155803.8 0 49219.8 0 0 213378.1 136192.7 279390.6 0 161807.6 0 205915.6 0 0 0 250848.8 0 0 0 0 155083.4 273534.7 165453.2 0 0 215624.8 151888.9 90556 287678.3 248602.2 0 164678.9 0 0 0 133308.9 0 0 0 101344.7 194187 125.9643_20.2 - - - - - 125.9643 20.2 4 125.9723_90.6 446203.2 0 398695.8 625025 693848.1 1071799.8 821196 0 825638.5 911678.1 0 0 475596.4 760020 382813.4 640239 1140009.2 605639.5 942837 0 731220.5 874962 652207 586427.3 623480.1 369887.7 0 0 594297.9 457639.7 384427.9 572713.1 841803.9 1084518.5 1004308.7 775809.2 553381.7 728554.9 733706.3 617537.4 518400.1 965852.2 741971 556548.7 1337718.1 891633 468110.6 437546.2 0 392949.3 0 0 0 0 312795.1 629429.3 0 504123.5 627761.8 0 0 571892.4 712255.6 555388.8 682083 0 571170.3 0 586088.2 343516.4 631207.4 836361.6 634160.9 770285.8 0 0 1379089.3 0 561704.1 666046.2 0 606078.2 822507.7 756984.4 0 766201.2 782940.9 453018.8 1000839.6 700623 510039.2 689603.2 946351.8 534413.4 414594.3 475681.7 1382184.9 0 0 0 0 0 0 0 899559.5 416800.7 1087315 578390.5 430266.9 1709025.4 486297.4 562712.7 484062.9 0 861619.9 492886.1 562564.2 523226.5 481168.5 552958.8 481230 523794.6 831455.4 480880.7 503572.8 640115.8 641132.3 650748.2 794229.1 630151.7 571542.1 752344 0 772833.7 819123.1 517093.7 952101.3 711646.8 886914.8 1131437.1 677942.3 657274.6 699106 651109.2 714317.4 527979.8 0 0 0 0 0 336784.8 0 776439.9 460112.3 483213.3 1119167.7 0 854722.9 663142.1 584101.9 585683.1 514427.2 502228.3 382282.1 457896.5 653929.3 845870.8 931351 1236569.3 0 0 1081845.2 0 590691 405864.8 0 0 789261.3 642490.1 0 955473.1 0 417502.6 0 0 936507.1 0 830626 0 488084.1 690743.4 0 384162.8 628610 554791.2 0 0 0 0 0 0 0 342086.3 624524 0 0 688044 1281640.6 0 0 0 994576.4 627032.4 0 646326.8 0 701944 0 0 0 0 0 0 0 0 437635.4 871128.8 778558.4 0 0 825188.8 505020.4 937240.3 514879.5 668794 0 687259 0 0 0 902293.9 0 0 411072.3 262514.8 603972.7 125.9723_90.6 - - - - - 125.9723 90.6 4 125.9773_121.7 0 7337972.9 4540279.5 8261713.1 5513319.6 2889101.2 5063833.2 0 3674270.1 5651370 0 0 4959687.2 0 0 4648264.5 5053404.3 4365414.7 6382293.6 0 3650903.3 3549941.1 3024150.5 4727417.4 4429770.9 0 7984593 0 3223204.3 4727044.2 3572616 3321185.2 0 3738444.9 4512365.7 5093737 4028237.8 4602466.5 5354901.5 3694577.4 3765703.6 3946362.1 4766231.7 4339179.1 3959360.2 4675444.3 4509458.7 4102520.6 7265737.8 7071218.8 7592562.7 10263958.4 10454434 0 4131866.7 5100562.2 5226429.5 4810413.6 5241835.8 4311390.2 0 4693456.3 4759587.3 5548240.6 4619532.4 4595161.2 4827659.5 5065143.9 4877466.4 4783326.1 5146155.7 4765143.2 3847256.5 3705983.4 6458499.6 3323561.7 4558828.3 2940028.4 4680379.5 4785407.2 3795439.7 4831351.9 3942903.4 4877172.8 4758391 3731971.7 4230271 5644662.9 5064363.9 4151885.8 3761217.6 4827946.7 2180447.6 3634396.7 2811994.4 5222366 5149933.2 3920638.5 5012209 4485710.9 10049115 7953371.3 3453354.7 4875193.6 4417017.5 4301214.6 4618083.8 6037864.3 2936962.9 3683537.3 3670230.1 2188019 5975059.9 3283963.5 5844549.5 5396641.4 4360298.3 5312160.3 2591834.5 5431923.6 2963069.9 5653168.7 5571041.7 6268024.5 4546340.7 3800932.4 5425566.6 3031355.6 5212088.8 4939026.7 5820966.4 5203356.2 5013639.7 3937182.3 5863761 4555172.9 5216802.4 6097655.4 3864933.7 4223760.5 4201742.8 4143488.5 5063019 5273752.6 5577227.9 4545288.1 2867874.4 0 6780210.7 6139603.3 6725543.4 5525131.4 0 4957746.5 5703425.7 5132265.8 4775937.8 4822763.2 4172260.4 5969010.1 4948688.3 5523292.7 5009107.4 5128279.2 5096348.4 5616834 4830055.8 5582610.9 5067331.1 4026890.6 4612365.7 4037119.3 4920173.8 7844814.1 6220040.1 4663410.3 1937163.8 5099375.2 5680304.4 4050311.4 4531969.5 4332780.3 3399009.3 4893011.1 3695456.7 5868844 4631606 5733228.2 5114146.1 10092 4039742.3 4097870.2 4103042.7 6121236.1 2195329.6 2617097.4 7558621.7 4370916 6572074.6 5675348 4992712.2 7763745.5 5293284.8 4584475.6 5813383.5 5124373 6115925.9 5196082.5 3822139.7 5717825.2 5548506.7 4259561 4928851 5196446.7 4738793.9 4425881.5 3582227.2 4101723 3022186.9 5645408.2 2261223.3 3146988.3 7220246.8 7784762.1 2872213.9 2258717.1 6609233 6874631.3 5198516 3310617.2 4444036 4751339 4205221.1 4290442.3 4459812.9 5938077.5 5476184.7 5755833.1 4429720.4 2077071.4 3174804.8 3800916.2 2427471.4 6711422.4 6087956.6 3636291.5 4154491.2 125.9773_121.7 - - - - - 125.9773 121.7 4 125.9863_108.3 667008169.5 2413939503 2299912077 2489222024 1566338426 1475349100 1517393005 1541240165 1466726436 1477262128 1476335355 1502226927 1480070068 1447964692 1380968324 1405695523 1345514739 1442873416 1413920689 1391771115 1407206859 1400587312 1355715937 1414411341 1414668397 2802848963 2644867432 1455729633 1404352570 1285627401 1462923303 1392159840 1506465585 1427659063 1445501811 1403803277 1554510013 1384177171 1585440118 1084984514 1206683842 1196178958 1241951718 1329972450 1394619201 1452202971 1530608165 1342511897 2249967167 2203651018 3390264383 3213951394 2573485925 3317326513 1401562777 1350894334 1439763137 1440928700 1369029790 1409638035 1386509669 1386288036 1397551490 1430478047 1350404080 1448713756 1389927784 1404602368 1408406222 1371078308 1393353712 1374115001 1381714698 1379669460 2804430508 2648666180 1326278704 1360977186 1356833570 1402464794 1260736675 1405586868 1393213894 1407620022 1378160512 1414127116 1372772595 1444934913 1354576046 1407837829 1362484880 1458331374 1397797712 1368129018 1437993566 1428230953 1330817382 2211055786 2195181164 2268829641 3162346426 2311180974 2366598541 1249705493 1313605314 1173783510 1318181398 1351959028 1306520352 1369826537 1441589010 1409519289 1496057759 1412679303 1312947320 1425936631 1368094216 1287604161 1330201332 1350988809 1395111904 1409621986 1380346128 2480804767 1324337991 1526334341 1434359154 1445949512 1482073073 1453484441 1414056435 1302824630 1512605313 1469975553 1488985435 1368720945 1469912463 1507422158 1492118904 1474143197 1438077805 1458597424 1503713823 1498185008 1510981173 1432833366 2785769601 2890773604 3101507901 2903660692 3272903545 1670776175 1397016405 1488452280 1393258570 1375861682 1401622844 1532353842 1454949927 1468788146 1255581017 1481902236 1504067570 1494943171 1453132216 1394059496 1457158571 1503605743 1432012316 1387194614 1461428420 1324564295 1365347253 3300414770 1791548650 1294846647 1421793652 1530592680 1415919386 1379780662 1557711897 1486897363 1489200965 1401599478 1567665608 1369033157 1374092856 1304558403 1340185095 1395704736 1446883403 1372648859 1360479146 1432660510 1207894895 1393472062 2483737626 1706278284 2575834443 3244770393 2702848707 2478318868 1413993540 1372674385 1529431075 1550343854 1508648341 1289114805 1181356127 1104950386 1310745990 1196072573 1299540409 1386236265 1458528526 1381891092 1384109396 1425534844 1430963030 1310623758 1463554957 1497806074 2984760050 2875715494 1310229510 1383079826 1425487520 1436830886 1424151793 1435217158 1376289261 1352169877 1447261435 1451043829 965027401.6 1494240116 1437465295 1520880101 1459134947 1407822080 1464817906 1327174694 1453592981 1966763584 1883081873 2225730699 1502463333 125.9863_108.3 C02271 Dichloromethane;Methylene chloride;Methylene dichloride M+ACN+H Multiple InChIKey=YMWUJEATGCHHMB-UHFFFAOYSA-N 125.9863 108.3 4 125.9863_294 286960188.6 512559490.8 493251231 459006414 359826405.7 409865806 359543106.6 364609214 325023783 324847579.9 369753657 324646758.5 384115360.1 360207159.3 322705707.4 407985933.5 376028934.4 376155685.1 331562656.1 328204263.6 327784135.5 325616654.6 331047974 332094611.5 330677925.6 528167070.3 535793527.1 322143599.9 331482629 329965522.3 334955278.8 335818340 389993165.2 344449522.1 445947691.4 384470395 351762843.4 344117567.6 388585492.8 327420336 331679594.9 337131038.6 334356369.6 382926249.6 342900434.9 386494369.1 388311000.3 486052076.3 546191362 530998905.1 441624979.2 453335075.2 320775941 402895803 397388841.9 408889957.5 264315722.5 431449028.2 408440482.7 413300750 406008437.8 398860247.8 408151297.7 431979582.6 410667042.5 408038340.4 398138562.3 436300251.9 420139509.2 417699144.5 421495683.5 426119364.3 410532369.7 402713670.2 289514102.9 392327132.8 415532597.6 390979115 410030132.6 399687550.5 426299557.3 389307780 376379180.2 411588471.4 439187127.4 418552728.9 429783003.2 80640985.3 406128799.5 446222047.8 419448223.6 377402616.6 460666671.2 406556974.2 432256561.3 426930246.6 434251118.9 274926285.7 268455414.4 346703202.5 209712336.8 207809437.8 205997787.8 368346565.9 356511074.4 365330577.1 317729171.3 386591091.3 408313983.4 397730305.7 403426077.7 397462537 414083491.9 408299494 332127280.9 406948429.2 418628976.5 430711176.2 408918933.9 419520264.1 405797816.7 400903200.4 425786570.6 311874939.4 425275609.1 422048084 427932956.2 474390948.7 469096847.4 453412516.6 459462637.1 471607614.2 305900704.7 460631761.5 317333781.9 440070765.6 455184087.9 419007960.1 456151386.9 444782802.1 447300656.1 458909798.1 438942895.7 457279644.6 452876450.4 433900219.2 404724365.3 324535509.5 409542900.8 437165688.7 424536864.1 488426280.4 461581762.8 465775960.4 441511158.7 456116830.1 454744331.8 447104932.1 482294112 445537616.6 446765740.9 443588302.3 456066722 462767315.8 280970247.2 415272148.4 272442643.9 457196215.1 442758174.3 431820285.9 414474835.7 259510029.2 448963808.4 325273081.4 470918883.5 343808529.1 415295080 405925126.4 416982249.6 311459947.4 401645119 399240465.1 242458489.9 394109996.6 328806565 388213347 382440204.9 389578038 380392565.4 405596255.7 396223935.6 376110984.2 379232749.9 385733913.3 379456203.9 316727838.3 201678340.6 372382536.9 368930430 336788007.2 399605948.3 327870624.7 318930356.9 435278045.1 415607791.3 409894349.5 414616752.8 402431505.7 407446690.2 417085290.5 409826289.8 413870315.6 438226208.9 414826768.1 417860993 427405791.9 428795471.4 414907755.6 421761515 416656718.4 405240241.2 401911003 140426651.7 224133764.6 396473913.6 269315158 387666286.6 408210141.1 407323798.4 217720940 336869442.2 414086400.9 409171708 340237370.7 452020651.8 485790656.8 423039996.6 422284182 440441043.1 424015196.6 300433688.1 433329368.4 412031430.3 307580598.9 392125086.4 404523836.6 433174227.2 125.9863_294 C02271 Dichloromethane;Methylene chloride;Methylene dichloride M+ACN+H Multiple InChIKey=YMWUJEATGCHHMB-UHFFFAOYSA-N 125.9863 294 4 125.9952_120.4 0 7541473.2 7493519.6 6872443.3 4689685.4 0 2787927.8 5074592.1 5502599.5 4601883.5 0 4992133 5457245.9 0 4993945.5 4473002.7 3485099.2 4947662.1 3773223.9 6413423.7 4514041.1 3876261.4 4045289.5 4082757 4843488.1 9004275.7 8666967.4 0 4659510.9 0 4297294.3 4371760.9 4873731.2 5312518.8 5412355.1 4879824.6 4839257.8 3043246.3 5521515.9 2367647.4 5052819.3 2678697.5 4202206.2 5394380.1 4842905.3 5674859.4 4707835.5 4472558.7 3260710.8 7347233.7 8760584.4 10465575.2 9309504.9 0 5206913.9 4988466.4 4863661.8 4817606.6 4581757 4757014.1 4799389.7 4394308.3 5120118.7 4970950.5 4840301 5510352.2 4777175.3 4518749.4 3205363.9 4813699.4 4723736 4557708.3 4803829.4 3971850.2 7426180.2 5190769.5 4334155 5048517.3 4743718.4 3214649.3 0 3253614 4183431.3 4473342 3306544 4435843.2 4048865.8 3266838.6 4459914.3 5477078.3 5091811 4257510.8 5334363 3199770.3 4256296 4214549.8 5252757.4 8336387.1 7263878.1 9215558.4 6000019.1 8345370.2 5864777.4 3734385.3 4400863.8 4549081.7 4657363.5 5266256.8 2861358.8 5847109.2 3148459.7 4771103.8 3932390 2922864.8 4082818.5 5217886.2 5329294.9 5513620.2 4343520.1 4321692.2 3641126.6 4908773.1 4086445.9 8997530.3 5123442.1 5406205.1 5999010.9 4491548.2 3934402.2 2461927.4 4385133.1 4987704 5450244.8 3875833.6 4867637.5 5656799.1 5284460.2 3971528.7 5443282.2 5376292.6 6207841 4531410.6 5488728.8 4564042.9 5501530.6 5175315.7 6746657.2 9410516.1 10627310.8 7100707 9089961.3 5691360.3 0 5665658.6 5498433.9 4613372.1 5472019 5840276.5 5610039.3 3514942.9 4999435.2 2325522.7 5826652.5 3720617.9 5157160.3 5893938.9 4150684.6 5023062.7 6088443.8 5250501.5 5497208.5 4920164.9 4974288.6 9293985.6 5795550.5 4951387.4 6092876.7 2423618.2 5789936.9 3254709.2 4430793.3 5443461.7 5811734.1 3270138.8 5345529.3 5469903.8 2227825.1 5547739.8 3678481.6 4761873.5 5325245.5 5074186.5 2503976.6 5263051.7 2976664.8 5808009.4 5265061.1 4086523.9 9204454.4 7540262.9 6336959 0 6502964.3 5770238.7 5400531.2 6297231.1 2843872.1 3978752.7 3001965.4 2001162 3864336.3 4115073.6 4633312.8 2310377.7 4322228.4 3812976.2 2848298.9 6036835.7 4180500.8 6563400.2 6036354.4 4532765.5 10872668.8 5869988.2 5923844.7 5383861.7 4563358.4 3839266.2 5199612.2 3527784.6 5108497.9 5013504.2 4092731.2 3330057.8 5353723.2 4186427.5 6094086.6 5437205.6 5621342.2 5500930.3 4606367.7 4260348.5 5418018.5 7284952 4185088.6 6104740.4 6002560.7 125.9952_120.4 C18872 Trimethylselenonium M+H Unique InChIKey=BWJVPBNHAHLFAZ-UHFFFAOYSA-N 125.9952 120.4 3 126.0054_279.4 4272771.6 6353769.2 5798234.7 3695741.2 4288116.7 4745716.1 4006040.4 3741372.7 4542386.5 4217275 3719999.9 4910690 3306888.1 3892450.9 3285440.2 5030806.7 4895656.2 5016638.9 5073400 5019160.1 5180866.9 4711560.9 4487817.1 4399115.5 4785345.9 5230614.6 5795688.4 4494149.6 4310660.4 4006849.8 4262529 4296770.9 4963425.7 4432609.8 4015118 5129941 4915205.1 5001236.7 3252981.2 4038077.9 4909164.8 4875877.1 3810145.5 3601076.5 3155955.1 5044606.4 5076851.3 4395887.9 5422274 5298653 2883187.6 3613016.5 3339178.7 5132881.1 3805414.6 5573779.6 5426182.2 4988698.2 5403309.6 5756078.6 4179388.4 4708624.8 4697635.3 5243395.4 4741212.4 4165622.7 5228223.7 4028715.2 4602490.1 3459113.9 5259795.8 4710111.6 4757495.3 4886866.5 3470398 4760786.6 4778528.5 3935482.4 4658267 5046456.7 3704716.3 4213317.1 4170864.4 4807744.1 4683789.3 3831351.7 3789828.7 4895909.2 3130863.8 5483190.9 5074241.9 5661147.8 4935543.5 5147760.6 3663567.4 4883677.4 4645277.9 3232074.5 4496958.9 3475274.9 4257370.1 2440324.6 2741690.1 4774854.4 4793693.5 4046617.1 4952864.6 4065046.1 4500984.7 4875408.5 4845540.2 4725021.8 4836555.6 5015632.3 5245754 5012989.8 4260890.1 4398115.7 3976412.9 4841359.7 4860699.5 4175889 5123454.7 5223560.8 4830326.2 5284395.9 4752803.3 4792776.6 5116911.6 5203974.4 4788241.8 4409214.4 4036978.6 4947577.3 3357543.9 4806960.5 5283097.6 3460834.2 4807799.3 5064049.9 4611216 4691024.8 4863360.2 2371712.5 5046540.4 5305056.1 3244473.3 3193282.1 4987586.5 4733737.8 4295395 5496268 4999679 5124917 3717854.4 5035616.7 5341378 4795349.2 3901655.5 4498606.3 5036732 4954599.3 4981402.6 2317166.3 3002399 5055668.1 4753834.5 5002789.1 5146902.3 5398134.2 5119931 5157878.3 5256676.4 2673518.4 4919416.2 5062867.2 4911111.2 4744438.5 5015775.5 4213324.8 4969217.7 3998057.5 4491118.3 4097792.4 5260433.8 5073969.1 4752181 4430857 4432127.4 3657981.6 5079999.5 2883194.7 4965760.8 4247371.9 5118211.4 4694941.4 4073583.7 4686043.8 3521242.1 3335709.3 5234377.9 3013509.7 5637089.9 5221290.6 5183153.5 5572082.5 4891100.5 3082124.5 4859209.7 4579235 3659610 5185992.9 4728930.1 4790337.2 5376603 4704271.1 5410736.5 5329751.4 5389887 5139343.1 4149694.3 4064768.8 4555473.4 3400936.6 5251571.5 4847480.3 4521342.6 5111677.8 4187503.4 5686643.5 4893023.9 4045004.3 4762219.9 4087555.4 3888436 5067634.5 4530025.4 4472794.7 4008799.3 3444770.2 3871887.1 3608972.9 5398152.3 4305904.1 3873114.4 4310872.9 4926386.7 126.0054_279.4 C09245 Thienodolin M+2H Unique NA 126.0054 279.4 4 126.0122_116.3 0 7226865.8 6816594.3 7261064.3 5247792.5 4393723 4506936.5 4452205.9 4541984.1 3959306.8 0 4294753.4 4348712.6 3758753.4 3778347.8 3785065.4 3835819.9 3338634.8 3887535.1 3640697.7 4098809.6 3717413.7 3569176 3590212.1 3610335.2 7230825.1 6470525.7 3537156.2 3317318.4 3122752.9 3347126.7 3281183.8 3611528.3 3251433 3391475.6 3235332.5 3483441.4 3663190.5 3615572.5 2778199.5 3025189.7 3220362.9 3337954.6 3071551.9 3444090.6 3875291.1 4006932.6 3963016.1 5692381.3 4909264.3 9506816.8 7357514.9 7987248 7491968.1 3387296.5 3563495.9 3638048.6 3596994.2 3463128.1 3018812.6 3475210.3 3515854 3299800.3 3608581.9 3716947.6 3449505.7 3763843.7 3666034.9 3096984.7 3407823.2 3572995.6 3676484.3 3660911.2 3538908.9 7531073.8 7616233 3418471.5 3459909.1 3667193.3 3362601 3601699.8 3757928.1 3522530.2 3541290.6 3479371.4 3540233.5 3529971.2 3483626.5 3510472.2 3651223.9 3456635.1 3708042 3807262.2 3846328.5 3997385 4125886.9 3899658 6585893 6594874.4 7592407 9219255.3 6893803.1 6961419.5 3204564.2 3546197.9 3543749.4 4432780.7 4163767.3 3944716.4 4307513.6 4757043.4 4622884.6 5026585.6 4183330.1 4457359.2 4932151.5 5045636.2 4267182.6 3981567.2 4385680.5 3663128.1 3634372.4 3623254 6904478.7 3921168.9 4033392.9 5197179.9 3707225.3 3629392.6 3909921.3 3959020.4 3657317.9 3751120.9 3367615.2 3254703.5 3085335.4 3265062.1 2952316.7 3216622.2 3596953 3621376.8 3700378.3 4127415.7 3852832.3 3941646.6 4202219.7 8073621.8 8192042.6 3625683.2 8209211 8531977 4294815.8 3151926.9 3751563 3467132.6 3499643.8 3522779.2 5004312.9 3935468.2 3533165.4 3965388.7 4903771.8 3546450.9 3671634.5 3824518.2 4022237.8 3466513.9 3989000.2 4511021.6 3866643.4 4032052.3 3102582.4 4326794.5 7837333.7 4318905.5 3851316.1 3833170.5 4051176 4079891.8 3711046.4 3769070.5 4472517.9 3612171.8 3461809.8 3841105.6 3804539.6 3836232.6 3736258.9 3517125 3773991.5 3787209.2 3983358.1 3832371.2 3545304.9 3973190 3712037.8 6994614.4 5068197.5 8667476.2 8763393 7229873.7 6350260.3 4047556.1 3750260.3 4421292.1 4181975.7 4871933 3939850.2 3309874 3450905 3880993.4 3868854 3602102.7 4950591.2 4068202.2 4011165.7 5009530.7 4538654.8 4596765 4985847 5387807.1 5471921.8 8444162.3 7791519.7 3622263.1 4836931.9 3477416.6 3512504.7 3463558.6 3572628.5 3132029.1 3324479.8 3458565.5 3018557.8 2558289.3 3442684.2 2960246.4 3276090 3119241.4 2753997.3 3063362 2825641.2 3374875.8 4448195.1 4254005.9 5190947.3 3276160.3 126.0122_116.3 C20669 2-Amino-5-chlorophenol M+H-H2O Unique NA 126.0122 116.3 4 126.022_61.8 101642520.7 210023763.3 69375448.5 69688933.9 101839037.5 67908237.4 111525761.2 115556806.3 121200216.1 222263203.7 101635769.4 86945778.8 145277747.9 102463119.1 88208520.5 108719682.8 73879761.4 128636405.3 110594710 171697511.2 122773563.4 63586323.6 97806031.7 79646944.7 97096111.9 70025938.2 71128902.9 96695935.5 79980222.4 68626816.5 97452024.5 79589913.7 108688568.1 107345365.3 110716921.7 111352492.4 79229535.3 109848330.7 114657324.9 152131155.8 82243037.8 73865866.6 83895616.6 140968860.1 206988751.8 119139330.7 164379002 125344896.7 71626520.6 71004181 203741024.2 191103731.1 56490904.7 53057170.1 96816014.7 93512525.1 137537362.1 148882204.2 57899189.6 128294809.6 89530572 63370758.4 131744864.7 94416996.9 74774237 105929650 101060494 96263160.4 111275606.4 138213104.2 80044431 84177035.7 93135817.9 141294752.7 57705299.3 56182104.7 75213862.6 93073882.8 114058444.6 147682650.2 101549799.1 145201040.3 150983434.5 172105627.3 139123462.3 128789702.4 174483752.1 145289703 143567522.5 91434387.2 74444226.9 87989704.2 107705952 88403042.9 90294527.4 114492317.9 191095353.1 55277874.6 55567299.5 176260461.5 163615296.6 59182578.3 57236852.4 86739332.8 182279735.3 184544017.1 93147419.9 197290902.8 49729582 132258373.2 90228752.3 126472182.1 110306255.7 104049807.1 103861430.4 172916389.6 101000579.9 82388888 153800665.8 120118516.9 87780664.2 69924033.4 113752049.4 59461490.2 122456626.5 145870268 102483793.9 142184836.4 112942762.2 132559515.7 128512259 128208449.6 118369681 121030427.4 139756966.3 103885341.9 90091757.7 13137314.1 127950635.3 65707551.3 74800783.6 190950113.4 121908122.5 93212854.4 93868422.8 119634736.4 64313488.6 62350825.6 142545115.4 169490712.5 59508769.3 44472230.2 82889049.1 91850275.9 60922628.6 73023854.7 79468102 96506779.1 86857682.4 103794810.2 112063725.5 118644825.6 71654189.7 97567592.1 94389969.3 107622235.6 101149673.5 165482603.8 90087628.1 84789435.4 107353258.1 96076414.6 115965627.7 63561110.7 51655368.5 94536374.4 102084493.6 149597348.9 127032869.8 143829732.8 112842465.1 99111467 133950234 128868228.8 208638411.9 132044554.4 141245366.3 105486785 137058477.1 129128057.8 149780034.8 123436929.3 133438029.1 256986518.4 132719219.6 137258809.7 60551293.2 45104465.8 150578570.6 147250915.9 52326760.1 51285036.9 135057534.6 58330571.4 109253242.7 135461552.6 110128860.2 101741875.1 140686010.2 90763709.2 125374074.7 104721124.1 131705961.5 117896707.9 130289111.4 100493970.6 87659897.4 138384451.5 128327675.8 105666668.9 132033096.2 135692840 53857093.8 54193204.3 98215124.3 179268332.3 74738836.5 138343925.6 104437650.3 204083491.9 135745606.3 209545827.5 111871937.3 118107858.7 19292016.7 115415341.9 151801108.9 145319837.8 105485375.9 102782590.2 136053485 82921551.4 156506315.8 51365194.9 51657612.4 154203843.1 84197661.1 126.022_61.8 C00245 Taurine;2-Aminoethanesulfonic acid;Aminoethylsulfonic acid M+H Unique InChIKey=XOAAWQZATWQOTB-UHFFFAOYSA-N 126.022 61.8 1 126.0413_98.5 625683.4 8096960.5 7546015.7 7143846.4 2471537 1907371.4 2319487.2 1887026.8 2317366.4 1824140.4 0 1816298 1330459.2 1306651.5 2139371.7 1519432.4 2294706.9 2169201.7 1734306.3 1792029 2341908 1827746.2 1625777.8 2084196.4 1744563.1 8751285.6 7505759.3 1047401.1 2472381.3 1770113.1 2156629.4 1575920.9 2134515.6 2274034.2 2452022.5 2129602.7 2412135.7 2189115.2 2464714.6 1600694.4 2214315.9 2034189.3 2503007.7 2353635.4 3009329.3 3111392 2987781.1 2358924.3 8200766.3 5022762.2 10695672.7 10457022.3 9925614.5 9135114.9 1849172.5 1803933.3 2257753 2323498 1836807.3 1888224.9 2220158.7 2007750.1 2335774.8 1961671.4 2552774.6 2351376.4 1881657.5 1697736.2 1835951.3 2619388.4 1588139.1 1767870.1 2241546.4 2180773.9 8647149 8931347.5 2125289.7 2960382 2460499.5 2186685 2109433 2962718.2 3221310.1 2662970.4 2008519.7 2074515.8 1996943.6 1977471.3 1986469.7 1555091.2 2262780.4 1735681.5 1429711.2 1839506 2472253.2 2410850.8 2264526.9 5720222.9 5899392.7 9295777.4 11183234.2 8033728.8 7826033.2 2574736.7 2577963.3 2427996.1 2453959.6 1932704.4 2101583.3 2530166 2346946.9 2609602.7 2770290.3 2407161.2 2598788.1 2144216.1 1926016.5 1650076.9 1930065.3 1617587.4 2157660 2184395.7 2079434.3 5426122.8 2434198.1 1805263.8 2545090.6 2217624.2 1953237.3 2202149.8 1388524.5 1825113.1 1906118.1 2342967.8 1240257.5 1610054.7 1936483.3 2813359.7 1953955.2 2569506.8 2364459.2 1962570.3 2286581.9 1801724.9 2265051.4 3039556.6 8552422.1 7710013.9 11847631.3 7787833.9 8821746.1 993141.2 0 1137780.9 1631895.2 1100638.4 1555786.9 2315833.7 1385102.6 1621155 1843448.7 2306559.5 1586751.4 1742786.5 1036266.9 3366054.8 1513585.1 2132595.7 2586195 2561418.8 2202749.5 3680670.5 1720823 11097638 1983615.9 1935285.7 2605382.7 2703959.1 2716792.9 2833353.8 2990896.1 2894332.3 1842945.8 2357104.2 2551557.8 2182310.4 2652779.6 2105225.4 3570788.4 0 2543084.2 2412724.9 2424498.1 1984481.5 2398786.9 2533260.5 7120004.1 3437191.6 9872120.4 10409911.1 7032059.7 6528775.4 2095466.8 1517103.1 2662369.3 2592740.7 2085761.9 1724113.1 2343300.1 1437393.1 2509375 2494464.2 338804.6 2172227.1 2294604.4 2755609.6 2208518.6 2587413.6 1456146.1 2373081 2206202.3 2527391.2 11031482.8 10055213.5 2750391.1 2429749.7 2665573.2 2643978.7 2036047.4 2160855.6 2445749.3 1418734 1735172.7 1952725.8 2690705.1 1488785.8 2385918.3 3033197.7 1677381.8 1645716.3 1431337.4 1427091.4 2303206.3 4838727.4 4035271.9 5568657.3 1887561.8 126.0413_98.5 C13738;C14702 5-Tetrazolyl-glycine;Tet-glycine;12-Dinitrobenzene;o-Dinitrobenzene M+H-H2O;M+2ACN+2H Multiple NA;NA 126.0413 98.5 4;4 126.055_205.7 2164716.5 0 5277361.5 3587928.1 1913939.9 4320985.5 3117803.2 2266133.7 2508780.3 2252592.5 0 1773022.3 2818156.2 1695246.3 2777078.5 2228733.3 2648857 2126271.5 2199758.3 3044419.8 2830121.6 2287328.2 2585482.4 3521747.4 2123595.3 2192952.3 2964903.1 3715377 2503460.7 3847641.8 2449851.4 2522731.2 1756294.3 2048042.9 4408360.7 2879777.7 2543573.2 3450205.4 2869312.4 3992549 2346368.6 2079334.5 5541500.7 2230381.3 3562062.2 4238335.8 2865906.9 1677064 4616954.3 2804168.1 3286536.8 3330406.3 2831261.8 2081140.6 2018788.4 2118711.8 1979304 1361340.6 2638630.8 1674210.3 1922024.2 2143505.4 1352726.7 3617792.4 2190007.6 3044912.6 3361543.9 2214502.7 2613081.2 2864951.8 3363225.6 1241517 1971501 2234978.4 6098359.1 3595777.9 3140174 2408965.8 2641964.9 2617001.7 2557414.2 4077180.3 3003149.5 3649246.4 4158321.9 3051991.2 3720012.3 3743296.7 3608937.6 2872674.5 4526898.3 2031815.2 2172258.1 2392216.2 4441360.5 2760497.5 2281328.1 2764146.2 2419664 5979841.8 3075852.5 3721907.1 2079078.4 3915705.6 2517500.6 2422064.8 2088114.7 2855687.1 3696742.1 1487685.1 2724650.2 1893276.4 2536687.7 2460324.7 2239058.6 2270383.5 3558363.4 2075263.6 1161653.1 1340486.7 3822857.6 2820351.6 3195216.9 2823375.4 4033418.1 4001340.5 4271447.2 3275750.9 3787273.7 3331600.6 2361667 4804277.1 2325178.1 3414343.7 2053596.3 4994412.6 1550492.4 3381523.2 2900105.4 4594162.3 3984514.5 3030106.7 1728936.7 3245509.8 2939326.3 1932000.1 4832197.2 2866960.1 6132003.9 3745542.7 2685108.2 4361602.3 3138545.6 3737880.6 3862111.4 3578485 2300230.9 1038345.7 1691251.1 3688195.5 4203349 666449.3 2751901.4 4613515.6 3882324.9 4171149.3 2763797.8 2149013.3 2359634 2453058.8 3301531.3 2938930.6 5198635 5324472.1 3470478.6 4448685.4 1657291.4 2869079.5 3548833.7 4134247 1385770.7 2331291.4 3085529.5 3381921.3 4880453.5 1954172.9 3368843.2 2728167.3 3236332.5 2831885.6 3361831.2 2595023.9 3440501.1 2518394.9 3751549.4 3149726.4 4103939.7 1571902.2 3250409.5 3981015.4 2418959.6 3015904.5 5065471.5 2798636.7 2358552 4349285 2634681.6 2816430.6 3182701.8 3568461.5 3960940.7 4962267.7 4228214.8 2681340.1 2439728.3 1207756.9 1739620.7 2409659.6 2983752.2 1653462.7 3468880.4 4035262.7 5606747.1 3796472.4 3435207.1 2907321.5 3770106.1 1825603.9 4175553.4 2315777.2 4117155.2 5106071.5 2083661.6 2730940.6 3455123 3790337.7 3836702 3632261.8 3534733.3 4984185.4 2232975.4 1952014.3 2609910 1126188.5 3055093.9 3297596.4 3232341.5 126.055_205.7 C02441;C02854;C14602;C14604;C16671;C18351 N-Ethylmaleimide;N-Furfurylformamide;3-Hydroxyaminophenol;3-Hydroxylaminophenol;Aminohydroquinone;36-Dihydronicotinic acid;4-Aminocatechol;4-Amino-12-benzenediol;34-Dihydroxyaniline M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA 126.055 205.7 3;3;3;3;3;3 126.055_286.3 2296057.5 0 1464957.1 1412922.6 1454854 367322.6 1564496.8 1067388.7 1583036.7 483249.8 0 1082200.4 1464101 1147594.6 1204056.2 2041726.3 2046714.2 860656.3 1456743.3 2746704.8 1802473.4 1673854 2510825.9 1774444.7 956555.1 1497437.4 3406185.5 1411329.5 2838898.6 2592214.1 1003460.2 1588579.7 1958929 1289295.5 2464834.7 1504577.3 3463148.4 1596197.3 1438106.2 2889515.2 781626.7 1603741.9 1979565.9 3249142.3 1518359.5 2227863.7 1779863.8 3146819.9 1457417.4 2320468.3 1059575.1 1687011.6 1975617.6 2489232.3 757023 742238.8 1048888 1315088.4 762843.4 2616830.2 809039.9 1349639.6 704683.3 1006484.7 990930.4 1653758.5 1510230.2 1469080.8 2698327.5 882642.9 976663.4 2575265.8 1975450.1 2189361 2201229.3 2081624.2 1038927.9 1530156.2 1081896.8 1303782.5 2070904.5 2178217.4 1120119.2 2790818.3 1449892.3 902421.6 3823558.6 1791156.9 1741731.2 914542.6 3017112 3063476.7 2213789.1 2649774.1 1194582.8 2335220.9 2449110.2 1271318.4 2028970.1 2887694.1 1584037.9 1496614.7 3224962 752403.3 1798125.8 3792255.7 1561475.7 625189.5 2711024.4 1818608.9 1973414.4 1610755.6 1489914.3 1215061.2 1684992.9 2191867.8 1495339.1 1965627.5 1934735.2 879429.8 1989113.1 1145129.5 1645126.1 2740341.4 530039.1 1591225.1 2648411.4 1196667 1674566.2 1036125.4 1427155.8 1759698.4 2841929.1 2071088.4 648363.1 897428.7 1324014 2603169.4 1360584.6 3306286.1 1503994.6 2555042.3 701791.4 1275302.8 2062964 993613.3 2651672.2 2703525.8 3481020.8 3364990.1 2263847.9 1702510.7 1171229 1610746.9 1863954.2 1917269 1131440.8 2443638.3 421436.8 3607307.7 1488337.9 2701598.8 2171858.4 2250009.7 1440694.6 2518550.8 296783 1597860.8 1817526.5 2104847.7 1133885.8 897152.8 1201405.3 1134529.3 2428707.8 2886203 1863678.3 3594839.5 2343105.6 757154.4 2543190.3 2234290 1944620.6 3077723.7 775928.9 1753652.3 1905863.1 2594975.2 910144.4 2372963.1 2262741.7 2468206.5 2268013 1234098.4 2128872.6 771851 3540619.8 2220213.5 2125256.8 1873002.9 1923392.1 3499928.8 2003818.6 1520023.2 2131223.1 1485906.7 1646893.1 2747341.3 1342619 1571826.8 1812800.9 2188528.6 3126664.9 1333029.9 2487993.9 1292750 1757927.5 1483904.3 2259883.2 1550236.6 1362537.1 1465363.8 3457337.8 2732890.2 881781.5 1618970.1 3793401.9 3111033 785604.7 2229118.8 2322522.3 936870.3 2024128.9 3513788.7 1012344.4 1119335.6 1784659.6 2036296.1 2086922.7 2910460.3 1538137.6 2267669.9 2683343.9 3864625 2381997.6 1547829.7 1264588 126.055_286.3 C02441;C02854;C14602;C14604;C16671;C18351 N-Ethylmaleimide;N-Furfurylformamide;3-Hydroxyaminophenol;3-Hydroxylaminophenol;Aminohydroquinone;36-Dihydronicotinic acid;4-Aminocatechol;4-Amino-12-benzenediol;34-Dihydroxyaniline M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA 126.055 286.3 3;3;3;3;3;3 126.0663_23.1 449310 0 0 1063975.3 0 390155 0 0 0 0 2328542.6 252571.5 0 0 0 0 0 0 1227811.8 0 0 115140.3 0 778324.9 0 0 0 0 137371.6 0 1077920.9 0 2086117.1 0 131832.8 2211493.1 2034412.8 697314.5 0 0 0 0 0 0 0 0 0 0 1217570.1 0 0 0 0 0 298455.9 0 1188214 0 0 0 1378541.3 0 149249.5 546223 608475.4 0 0 0 548959.3 3571703.6 0 814351 0 1322330.5 0 394708.5 0 0 1084594.8 1727280.8 0 0 0 0 0 887631.3 247575.9 0 0 0 0 850536.5 926424.8 0 0 0 593102.6 0 0 0 0 1392222.7 0 0 0 318848 0 299023.9 0 668773 0 0 0 0 1208742.6 0 1914595.2 2952224.8 0 947511.8 29289.3 1884559.8 0 0 0 0 0 0 2063501.9 0 1160350.9 1252425.5 0 0 0 666305 0 0 0 0 211739.5 510242.3 0 0 682799.4 460257.9 0 0 0 0 0 0 0 2123035.6 0 0 0 0 0 0 0 0 0 0 0 0 0 629168 2143621.6 0 0 0 0 0 0 1494989.6 699559.1 0 0 0 1394192 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 848969.8 0 0 0 0 0 0 136753.3 0 0 0 0 2688935.7 0 0 0 1180536.4 814492.8 0 0 0 0 0 0 156122.3 0 1833482.9 165154.6 1506027.3 0 0 482275.3 0 0 0 367384.9 1954185.1 126.0663_23.1 C02376 5-Methylcytosine M+H Unique InChIKey=LRSASMSXMSNRBT-UHFFFAOYSA-N 126.0663 23.1 3 126.0914_109.9 1242205.8 0 0 335864.8 1528328.1 640932.4 772645.5 1465617.1 588731.3 539933.6 407781.3 376529.8 359034.7 638120.2 1378304.5 444261.1 376237.9 564957.1 1142705.6 610972.1 1602706.5 651171.5 831778.6 488787.7 683074.6 0 385106 712868.2 348427.9 764825.5 1030515.5 581059.4 301652.8 693693.3 601563.3 592648 529038.7 1361913.4 659202.1 793279.9 1274642 913523 588761 883109.2 899294.5 1070564 1135110.5 1443079 895729.4 2469975.4 419338.2 0 0 0 909296.6 693293.7 219067.6 198284.4 594732.7 629961.1 900020 618288.2 674107.6 913228.8 633999.7 1353189 722737.8 537703.1 468408.1 943172.7 449676.1 526305 869855.5 930133.4 0 1317561.4 807479.2 808417.8 1500712.5 587049.7 715100.2 728261.4 1196343.2 608606.9 1231732.3 340376.8 1009759.1 1510117 668482.9 784655.8 503525.9 1014907.1 1461648.8 1882782.7 1003125 1424963.3 1846999.8 186363 1238192.3 29740.7 944057.1 1310584.6 825081.6 943098.9 1564546 434031.7 1074254 747366.8 685325.5 945608.9 819454.8 620517.6 1650775.2 1979604 342084.2 947620.7 899229.1 343563.7 885510.9 1893119.8 742032.3 730266.6 787164.2 630493.2 448228.4 363309.3 642708.6 509269.8 1191262.3 431337.2 443870.9 462586 506084 1187533.6 370536.9 1347750.5 717643 1176502 931734.1 947825 473347.4 431561.1 1065250.5 853859.8 259038.9 1346044.9 1038092.8 385516.2 3424.4 924755.8 191460.6 667716 772541.4 549873.2 1087945.8 649397.1 598432.6 1007849.5 2109721.4 770339.2 595876.2 634437.1 580245.2 950847.4 1172005.8 1147995 1104074.2 1166334.8 439258.4 654723.4 1061686 491468.7 626653.2 547371.7 285517.2 1669620.1 1206040.7 557536.5 595356 1446403.7 1759141.9 1051311.2 1569360.5 714886.3 678375.4 374938 659976.7 911049.2 1032767.9 484255.8 678089.9 504646.3 403644.3 1000259.3 1203292.4 533208.2 571120.6 303650.2 2008128.6 637986.2 1588162.5 1779362.8 582292.8 297785.4 762730.5 321495.7 512260.3 762410.8 838419.5 932927.7 670320.5 1058214.5 1316484 600612.4 743075 142125.9 884456.8 1122117 827162 568188.7 437969.9 848882 0 870281.3 752868.3 2040151.6 1197609 586543.4 989121.9 638465.6 580493.2 756420.7 210678.4 2074447.2 699681.7 431883.3 1182410 674989.5 1179782.6 1328200.2 571718.2 1077656 438896.9 724318.7 1482205.3 814213.3 679540.7 126.0914_109.9 C00557;C07196;C07330;C11766;C16560 Cyclopentanone;Methylphenidate;3-Methyl-2-butenal;3-Methylbut-2-enal;33-Dimethyl-acrylaldehyde;Senecialdehyde;Prenal;Rivastigmine;3-Hydroxylidocaine M+ACN+H;M+H+NH4;M+ACN+H;M+2H;M+2H Multiple InChIKey=BGTOWKSIORTVQH-UHFFFAOYSA-N;InChIKey=DUGOZIWVEXMGBE-UHFFFAOYSA-N;InChIKey=SEPQTYODOKLVSB-UHFFFAOYSA-N;InChIKey=XSVMFMHYUFZWBK-NSHDSACASA-N;InChIKey=PMGUCIDDSCRAMY-UHFFFAOYSA-N 126.0914 109.9 4;4;4;4;4 126.0914_219.2 975125.9 0 0 1396055.7 783235.1 1462840.4 1169280.9 1201453.2 975054 906421.8 700065 803618 268602.7 968610.4 395852.9 616582.9 947228.7 989883.8 794668.1 924566 1277344.8 927979.9 248723.7 341170.4 838643.6 0 830771.9 794728.6 803807.6 819118.3 727196.3 794434.7 640898.1 1104368.4 931851.6 748549.1 666472.7 1119841.7 949046.9 1678674.9 1250350.3 1155621.9 962525.8 980300.9 1285847.9 1041932.8 559367.6 1388827 913819.1 1464413.3 1117334.3 0 0 0 821922.5 738273.3 613080 1172083.4 1059537 616824.4 986053.7 918317.8 887687.4 602139.5 667300.5 413850.5 1858627 1337458.8 963755.5 950174.1 923396.8 1069575.3 789085.6 1009216.8 0 1516378.7 877207.3 1015805.8 1111335.9 1084850.1 1130440.6 884829.4 536590.6 1406461.7 1097913.3 1305048.3 824881.4 1421201.6 996779.8 1053626.8 945170.1 1280660.3 507089.9 809311.9 895546.1 1076263.5 705628.6 367529 630287.1 260978.4 1502088.2 1093888.4 1165888.6 1197428.2 766485.1 449361.3 728896.7 966587.5 624548.7 1351218.8 1219154.4 994990.2 1236353.6 1024064.7 624818.9 541370.1 1457070.4 1314004 887419.5 484851.2 771182.6 736862.5 668576.2 1436979.4 733850.7 1443978.8 543220.9 1309641.1 593619.8 484325.4 904675.3 800788.7 706780.4 593186.4 808829 845215.6 545252.5 1127249.2 1226851 802867.4 610611.4 669496.9 1445597.9 1042156.1 728491.2 1370613.5 1026296.3 1501308.2 897479.4 1094683.2 616430.8 1526113.4 1539650.2 935958.1 1050933.7 481397.1 418327.2 981743 1191736.9 1454739.2 646159.3 957327.3 769242 541007 482078.2 1291355.6 931565.4 1400879.6 857509.1 689948.7 411295.8 881590.5 981614.2 743186 892353.8 784864.1 1023021.4 714538.4 1639679 1254704.4 945980.7 698690.9 1170807.7 928495.7 540675.3 750691.2 1187934.7 1434931.1 548889.6 783479.1 733937.8 823985.1 1028011.4 985405.8 918073.3 1404101.8 1308466.8 1245297.1 1050903.9 792449.9 1008908.9 1665066.5 1297323.4 799265.8 667276.2 1106558.9 698966.5 542535.8 1108836.5 668990.6 623756.1 856121.2 1299523.6 1233149.8 965572.5 400963.1 989338.6 430998.8 841048.2 817940.1 1611624.5 635330.6 0 1480730.8 1055073.5 892170 1193456.6 824384.4 1195721.5 1127834.3 1262479.7 1045020.9 947295.1 1516185.5 988702 613261.6 436449.4 1420376.6 536659.9 748654.4 842652.2 1450214 1392658.5 837493.2 1013763.3 1053397.3 922942.3 126.0914_219.2 C00557;C07196;C07330;C11766;C16560 Cyclopentanone;Methylphenidate;3-Methyl-2-butenal;3-Methylbut-2-enal;33-Dimethyl-acrylaldehyde;Senecialdehyde;Prenal;Rivastigmine;3-Hydroxylidocaine M+ACN+H;M+H+NH4;M+ACN+H;M+2H;M+2H Multiple InChIKey=BGTOWKSIORTVQH-UHFFFAOYSA-N;InChIKey=DUGOZIWVEXMGBE-UHFFFAOYSA-N;InChIKey=SEPQTYODOKLVSB-UHFFFAOYSA-N;InChIKey=XSVMFMHYUFZWBK-NSHDSACASA-N;InChIKey=PMGUCIDDSCRAMY-UHFFFAOYSA-N 126.0914 219.2 4;4;4;4;4 126.0914_22.5 4060038.8 2062109.9 2107688.7 1696247.1 429427.7 606812 2892994.4 2739256.1 1346941.4 1489472.6 502832.1 1312229.3 846722.6 472881.3 1080958.3 1173616.1 514448.9 798001.2 2271898.8 796105.3 1906602.1 2145832.6 1238754.8 557267.4 978861.6 2651837.3 2900160.7 1658515 1404042 4573165.3 592709 1999078.7 3458208.9 2076954.3 2239897.8 1093363.3 795971.1 1311003.5 1147676.8 2451930.5 610313.7 915797.5 1794126.4 680323.3 2455044.7 877252.5 1004587.4 643672.9 1919973.2 2192323.9 1585534.7 0 0 0 1232303.1 814121.8 902735.2 1155670 2850052.8 1998041.7 1245030.2 2038830.4 961215.3 1078764.6 1165019.1 750565.9 2222953.2 796976 1225506.8 1372575.7 1272237.9 2093199.4 1801500.2 1581521 0 1277299.7 1666826.3 1118168.9 1217320.1 1393545.8 3166760.7 820654.1 1216290.8 681227.9 1640171.4 1796943.1 1035674.9 846602 1889658.6 848162.1 1351041.3 3439841.7 1290938.9 6461907 675612.2 1459151.2 1802122.6 1275487.3 2091826.5 2061783.8 2605074.4 2249695.4 1015040.3 1275163.3 3364936.7 1559953.6 1018167.4 1775275 775649.9 2155039.1 1129070.3 1572545 1335360.4 3807376.3 1062078 2343194.3 2283998.3 701238.8 1796045 723262.6 656391.4 1651583.7 813608 2027726.2 857720.5 561378.9 2853791.3 1150227.5 2277813.8 629398.6 1183607 3781700 953298.7 1790449.9 1212109.5 3927003.3 1257414.5 736041.3 280990 638496.9 922807.4 2895088.2 2613761.3 1516636.9 1165778.6 1944193.6 1033432.9 995047 350633.3 1738825.7 1783134.3 2083170.4 496416.5 1213254.2 918813.6 982233.5 1524723.5 4709084.8 3582426.2 868603.3 2029442.2 3471944.7 561162.2 3212805.6 2047988 4499926.7 2048596.6 983627.7 1467402.2 1820560.1 569792.6 1183227.9 1278596.1 1268739.9 1337762.1 2242493.9 1740007.3 1914372.3 933975.8 3286343.4 2522349.8 1054126.7 1281543.7 2008717.2 2108980.1 585800 1266117.5 1236608.7 1421549.2 596599.5 1497766.4 1055748.5 596816.5 1291318.3 1770791.4 1579138.4 1291190 642547.5 2470429.5 1817683 1219854.3 1637315.6 1115144.6 1161747.8 721242.7 1646295.7 1528396.5 1888890 1430505.2 1776679 2468928.4 2383990.1 1059019.7 701442.3 743028.4 3291504.8 1413090.1 1684200.1 1573556.6 1176020.8 1354795.7 860260.4 0 1799919.9 941325.4 4242877.9 2050019.1 1299307.7 1479280.4 3269415.3 1263531.9 5654537.2 1040163.3 1467598.4 849486.4 2007878.4 2426256.2 920414.2 410253 1233975.7 1963231.4 969230.6 1496735.3 1228641.7 2299551.7 1214430.9 1784066.7 126.0914_22.5 C00557;C07196;C07330;C11766;C16560 Cyclopentanone;Methylphenidate;3-Methyl-2-butenal;3-Methylbut-2-enal;33-Dimethyl-acrylaldehyde;Senecialdehyde;Prenal;Rivastigmine;3-Hydroxylidocaine M+ACN+H;M+H+NH4;M+ACN+H;M+2H;M+2H Multiple InChIKey=BGTOWKSIORTVQH-UHFFFAOYSA-N;InChIKey=DUGOZIWVEXMGBE-UHFFFAOYSA-N;InChIKey=SEPQTYODOKLVSB-UHFFFAOYSA-N;InChIKey=XSVMFMHYUFZWBK-NSHDSACASA-N;InChIKey=PMGUCIDDSCRAMY-UHFFFAOYSA-N 126.0914 22.5 4;4;4;4;4 126.1026_81.4 1276129.6 2509259.3 0 3360663.7 4734766.1 6528285.6 2890541 938024.8 1266894.9 4271784.8 5431895.9 5032675.1 2998146.1 6932782.7 5090061 937063.8 1724170.2 4612954.3 3688519 2745899.2 2710564.9 7991097 1205805.6 2991276 2388215.8 0 3212193 3622485.5 9522582.9 6044206.4 1929383.2 1376045.7 3664424.8 1117103.6 8652696.3 2578266.3 1425430.3 2986366 4806629.2 3773108.5 983762.3 4923291.1 3713534.2 1568292.6 3891363 6567521.2 837076.4 5485708.3 3292432.7 2860685.6 4016231.9 5113315 4981833.9 5202000.2 4662918.4 5539650.5 3065829.2 2310835.6 5821064.5 1400457 2731478.3 9922737.6 6037050 4846656.1 2576990.1 6452205 2255733.5 4343247.5 6666005.6 6085559.9 7202746 506533.1 4646771.2 581403.1 5398928.1 4367234 434998.9 6343828.2 880430.9 4884627.9 3756909.3 3801431.5 4831659.9 1683878.1 4739612.3 4587252.4 3460132.3 2713077.5 887062.1 3547751.4 3042713.3 2135403 1429510.7 812611.8 2595211.1 667740.4 563267.5 2117812.6 3764769.5 4291945.2 4334536.7 3685556.8 4614344.3 5618760.2 5853634 4884938.8 6223387.6 5149851 3680491 8533271.2 2012122.5 5364985.8 1735181.5 730649.9 950604.1 2260523.1 3497577.8 803398.1 5191836.4 3334097.2 1666616.7 3634018.4 3879976.3 3037387.5 4602364.5 923946.3 657331.9 5552986.1 671486.6 5888582.2 4268271.9 735953.5 5560393.4 3589023.6 3232972.5 128100.1 4022472.4 0 3486836.9 1999160.9 5170957.3 2191381 495713.3 3426233.7 5737552.9 3649065.6 5790440 6398478.8 7321093.1 3873577 4616532.9 0 5388955.3 2982655.8 7373022.7 3537361.2 1073979.2 2829298.9 2103301.1 946515.8 2987934.7 0 1117627.8 1997966.9 3651176.4 9228628.3 4926688.4 4213731.2 908128.2 1142453 2106525.7 5008628 3454664 4203241.9 1460900.6 2224587.9 2566124.1 1222663.1 7732982.4 5546528 1652962.1 7462115.7 3459883.7 2153574 1871839 2931315 1378175.1 3840749.1 8478831.7 5378755.7 1328165.9 3199450.3 4856855.8 3116918.9 1575444 6939557.7 3980801.3 2744474.9 4749819.1 3351173.9 2836031.7 2649832.9 1495562.3 6249571.4 4687556.2 2055066.1 1036498.1 6360646.6 3913660.5 2628163.8 3315845.7 4603070.6 10314170.4 3996869.7 7334452.4 674262.1 3823142 3837665.5 6024071.4 4068047.1 1221888.8 757505 0 3361493.9 6448524.2 1296354.9 7940808.6 7015340.1 3690309.1 5186181.5 3451439.3 4796184.9 4864812 3881133.6 4793741.8 416219.4 5416174.2 1829723.7 2386787.4 4334530.7 3609658.3 1442739.7 1262658.3 2050030.5 0 2979568.7 2322733.6 126.1026_81.4 NA;NA;NA;NA;NA;NA;NA;NA;NA Phenylenediamine;m-Phenylenediamine;Diaminobenzene;m-Diaminobenzene;Benzenediamine;13-Benzenediamine;meta-Phenylenediamine;12-Diaminobenzene;o-Phenylenediamine;2-Phenylene diamine;Phenylhydrazine;Hydrazinobenzene;Phenyldiazane;2-Pyridinemethanamine;para-Phenylenediamine;14-Benzenediamine;N-Methylhistamine;1-Methylhistamine;1-Methyl-4-(2-aminoethyl)imidazole;Ntau-Methylhistamine;2-Methylhistamine;4-Methylhistamine;Aziridine M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+H;M+H;M+H;M+2ACN+H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA 126.1026 81.4 2;2;2;2;2;3;3;3;4 126.507_114 666311.7 1265472.5 925385.1 975008.4 453306.3 936594.7 788987.8 569806.8 835929.1 460113.3 581990.8 889592.7 519782 602911.1 1078509.9 710263.2 539095.2 705171.7 1037122.7 553055.5 556988.6 1018179.4 443445 447755.5 570878 1176327.6 1060551.2 729189.4 399591.8 342480.5 725888.1 1332991.5 673251.3 1259966.1 994062.1 472979.2 753182.9 494820.6 831934.4 392092.7 1163511.3 776739.3 660860 1029976.3 606984.6 518186.5 447828.2 755895.5 717624.1 967211.7 2337609.9 1238980.5 1006480 0 1346168.3 572733.2 445895.2 475496.9 1046517 1578716.8 840027.7 419474.9 336489 795653.8 1037981.7 1242387.1 789780.6 808245.7 822574.5 560493.6 404214.1 572182.1 891602.8 598645 1955358.8 0 704863.2 627940.2 759085.1 799343.3 898036.2 816151 697623.9 417920.3 666577.7 1293553.5 602361.2 303955.6 515453 410618.2 486916.6 495577.5 394682.2 939619 914716 1038213.7 872999.5 820380.2 942425.4 1155468.4 862242.3 1148123.4 1041325.1 596589.9 546995.7 542624 648716.6 803848 826317.6 925561.4 527126.1 751847.2 520324.9 628265.3 579276.4 1196156.9 611117.5 435113.7 938689.6 797618 624243.5 415252 628106.6 738887.9 679651.8 775337.8 973100.1 1340894.9 463555.3 706110.1 1105975.4 542933.9 2279205.9 810877.6 1004292.3 433595.7 623927.9 1025727.8 494762.2 542033.1 425317.9 704634.7 1481842.2 816069 886473 645549.8 903578.6 832562.9 1716418.5 1158692.4 947643.6 519023.1 408433.1 633834.5 1272744.3 842673.1 453322.5 446117.9 823964.7 2009627.5 686696.1 759614.9 498192.8 532503.5 410258.7 0 980157.8 1131152.5 1305814.4 798990.7 830483.4 1044755.7 630635.2 1058933.4 652100.4 893670.1 415498.7 941044 521595.9 757693.5 160193.6 637550 1080078.7 473176.9 0 712461.4 993289.4 617566 910076.2 781849.6 560790.9 792731.6 603403.7 728273.4 1790399.8 682383.6 873506 538276.9 655634.5 847062.4 758258.2 702640.8 687817.3 0 1117065.2 632866.7 516296.2 0 543630.1 453989.1 1087980 504173.7 682743.6 423497.4 633903 0 880960 588175.2 701304.4 879090.2 0 629811.4 802713.7 873677.2 578563.7 0 904628.2 838068.7 771176.4 0 739568 2840042.5 963244.1 850143.3 545595.7 949645.5 593895.6 795731.2 652713.9 1003024.1 643387.8 602217.5 707629 876105.7 832662.3 870612.2 876430.6 126.507_114 C18686 Chlormephos M+H+NH4 Unique NA 126.507 114 4 126.5272_114.9 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 2162175.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2864709.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2693192.8 0 0 0 0 0 1860527.8 0 0 1927663.8 0 0 0 0 0 2865785.4 0 0 0 2185126.3 981454.9 0 0 0 1391999.1 0 655376.1 0 0 0 1918750.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 987015.2 0 1193736.1 970574.5 0 0 0 0 0 0 0 0 0 0 0 0 1452091.1 0 0 0 0 0 0 0 0 0 0 0 0 0 718587.5 801860.7 0 0 938065.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1190928.2 0 0 0 0 0 0 0 0 0 0 0 2801887.9 1117224.4 0 0 0 0 0 1149384.4 0 0 0 1121000.8 0 0 0 0 1614937 1047448.7 0 0 0 0 0 0 0 1011665.4 1402319.2 0 1109254.5 1376446 1898949.5 1780545.7 0 1095954.5 888657.7 2665799.2 1435694.1 1245282.4 1259711 2229043.6 0 0 0 1385096.6 1090307.9 0 0 1063068.6 1605867.5 0 0 0 1185550 0 1666849.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.5272_114.9 - - - - - 126.5272 114.9 4 126.5364_277.9 2135074 4179255.8 4329715.3 3578962.4 1848413.8 3479930.3 1969844.8 2435418.7 2706764.7 2615826.3 3340126.3 2028510.8 2522573.2 2422559 2021504.9 1792880.5 1699046.9 2440953.6 2835123.1 2799056.1 1549179.5 1349548.4 2616549.6 2864218.2 2379764.4 2395098.6 3229945.2 2021680.2 2464022.3 1799987.9 2158597.3 2490651.8 1908923.4 1324776.4 2503069.7 2494542.5 1833883.1 1320526.9 2674366.7 2706763.6 2337674.4 2048782.7 2626239.8 2954260.9 1862913.7 3052317.9 2270242.6 2316059.2 3384182.5 3372831.1 3030191.7 2251262.9 3369578.6 3356951.4 3749976.3 2991008.7 3886523.4 3182735.6 2783361.9 2648846.8 2548499.2 3049066.7 2080923.1 3076148.2 1607638.3 3289959.5 2065468.5 3585113.3 2153937.5 2308320.8 2179546.7 3342725.5 2065628 2290701.9 2911566.2 3429339.4 2876499.7 2420958.8 1939438.6 2621910.4 2481603 2024376.1 2295408.7 3051632 3754742.7 2768891.7 1920750.5 2423679.1 2674953.2 2144094 1248205.1 2009166.8 2582457.3 2195316.3 2021991.9 1590959.1 2487592.8 1189521.5 2615281 3475850 4730131 2700810.7 2267272.6 2347191.3 3275129.4 2753184.1 2662314.8 2855425.3 2115679.2 2520672.8 2057096.1 2997575.9 2923225.1 3205334.6 2544853.2 2150767 2951491 2651848.1 2835831.5 2372104.8 1397840.9 1656833.1 3053404.9 2546177.3 3137421.3 2378524.8 1889766.6 2654230.1 1888037.7 2619233.6 2612653.3 1528360.9 2660954.4 2965859 2485871.5 2709027.9 3258637.5 3065019.7 2014172.1 1907083.6 2423489.3 3177948.8 3543446.7 1722197.2 3053601.4 3594513.1 1989865.5 2531775.7 572532.7 2191957.1 2049763 4287746.1 4340938 4071162.5 3302609.4 3831271.7 3089782.6 1912566.5 606630.4 3143077.1 2429590.6 3096441.4 2849568.5 2838625.6 2978040.7 2295593.1 2768293.5 2368738.2 3154970.1 2608008.2 2737878.4 1427103.2 2454387.6 3022173.2 3179534.5 2866151 2649819.7 2948848.2 2635709.5 2382542 2452560 1805103.3 2310684.2 1788519.2 2409850.4 2702382.7 1999165.9 2191603 2138818.2 2069797.4 2658347 2792976.8 1900147.7 2609104.9 2822120.4 2359667.8 2557525.5 2696815 2156741.1 2780333.1 3208657.2 3278446.4 3215351.8 3954382.7 3353592.5 3732466.7 3296178.1 2625344.4 2981210.6 3085170.5 3306322.8 3046026.3 1770692.5 2052979.7 1835488.5 1895366.4 1236287.9 3052827.6 1925652.4 2427403.2 2311528.7 2701376.3 2534280.1 1659226.2 2049667.6 3221914.5 1739962.4 2451002.8 2480528.3 2717994.7 2735215.5 2047639.7 1824021.9 3086795.1 2697970.3 3056120.6 2567517 2197058.9 2418709.9 2795514.7 3113553.9 2490270.2 1894610.6 1753807.9 1034928.1 3319936.4 2910526.6 126.5364_277.9 - - - - - 126.5364 277.9 4 126.5421_131.3 9390844 6641382.4 3410303.9 3493743.5 5163961.5 5037954.6 1822532.5 5720356.7 3316100.6 6613484.6 3307533.2 5418574 1839696.7 6905314.5 5292912 1240236.3 4146316.7 6189849.4 4767960.4 3812116.2 190576.8 4730515.8 3790818 4202904.4 2036572.8 9827009.2 7743651.5 3239687.2 4949144.7 6513783.6 3984520.8 5698362.8 3027049.5 7022400.1 5352530.9 6251039.9 4820834.5 3194817.4 4421023.5 5900317.9 4377597.5 2081019.8 1929894.6 2911739.4 5083671.6 5071433.9 6980977.4 2725456.6 3246894.4 8458187.7 3410205.2 8735887.7 8915660.1 8637487.9 5091850.2 4689215.7 2764372.6 3728135.1 3454531.1 4715048.1 5448106.8 2633226.1 4210386.2 3946807.7 5215863.2 2134932.6 5428013 3977412 4283786 1611539.3 5385048 3750525.1 3207157.2 3468527.9 11071983.8 11023275.1 4240677.7 2279098.4 4058603.1 3812480.9 2647685.7 4802964.7 4698179.9 3632696.2 3935650.4 5467058.8 2448301.7 4799873.3 2373749.6 3723766.2 4266002.6 4482138 5252154.7 4790191.5 3466575.1 4219777.7 4899328.6 8130756 7307456.4 6054126.8 8487020 9007481.3 8475349.5 3296663.8 4850706.9 4881712.9 2551713.8 4236025.7 4100544.4 3737732.2 3551243.4 5356945.1 5041481.7 1016284.1 3853176.9 4045106.7 4707350.2 3767366.3 5513649.6 5456103.3 4460468.7 5441973.3 3858226 5679447.1 5267208.7 4749150.5 3964343 4019343.7 2597134.3 3898287 3500660.6 4042893.1 2047977.5 5217084.5 2112123.5 3910342.6 2830540.2 5777165.9 5528559.3 2329501.4 5496765 3664629.5 5588387.5 2748669.5 3832005 3470930.6 9125665.1 10918914.8 10424898 9510677.4 13289769.4 4619914.9 3430091 4898069.7 5081338.7 4220360.7 1900517.7 4012994.3 4899504.6 2660284.7 2896342.7 3765425.2 4243815.5 5786909.2 4012261.6 6209215.6 5707501.8 5780083.5 2253826.3 2845135.1 2313635.8 2065943.7 2448331.7 3144714.8 6856674.2 6563724.5 3548452.2 3631604.6 5591598.8 6445805.1 4041708.9 6344578.7 6007405.8 6342807.5 4371086.7 4868812.1 6177289.8 3335941.1 4044562 2312213.6 4580211.2 4120534.3 5268664 4511238 3926109.1 1643866 4530078.5 6102575.4 4508017.3 8517198.1 9669885.9 5891880.1 2035676.6 4479893.3 4347624 5663973.5 5706959.4 3632828.7 3706491 5548503.6 3671377.6 2899218.5 3944393.9 4960895.2 2392210 6062413.7 4412256.8 6168366.7 1759351.5 2445924.7 3608019.3 3510990.1 11816892.2 7964583.8 5839997.5 2260493 5646727.7 5395420.5 3802485.6 6047124.4 3526154.7 3563474.4 4436940.6 5935755.4 3300797.7 1968693.9 5097012.9 3825201.8 5937913.8 4011810.6 1858352.7 2789029 3203086.4 5112442 6036025.6 5975982.7 3988049.8 126.5421_131.3 C19464 15-Naphthalene diisocyanate M+ACN+2H Multiple NA 126.5421 131.3 4 126.5421_262.1 1158292.3 1938316.1 1738798.8 1346363 762084.2 1160908.8 1369640.7 943221.8 1079830.2 1029133.8 683573.1 1260566.7 1214176.9 1485649.4 658103.6 1172679.9 585226.4 608079.1 1210241.7 895695.8 1331583.6 1355067.8 1944966.9 819731.1 823959.1 1029666.5 1538006.4 509013.8 1054971.4 739636.4 1610138.4 629191.9 785647.5 1058503.8 775686.6 984661.3 573600.8 1667235.7 1250737.7 859636.3 423438.8 687834.1 614421.2 550961.4 665826 989268.3 967855.9 577249.6 1358537.9 1991449.1 675780.1 1539275.8 1435237.9 881493.9 557679.2 1780617.7 1745518 734506.3 714649.1 1253592.3 1216548.7 678377.3 1742313.1 819179.5 1007594.6 1004536.4 1632369.2 1080805.2 1294632.1 658288.4 1722757.4 1634972.5 896148.9 869476.1 623729.4 1018276.8 976914.7 1191525.5 539720.7 248451 895870.4 791533.7 775765.8 651126.9 1010034.8 800881 996284.3 1602739.9 965021.8 1605696.8 1082131.8 580891.6 954336.6 724258.3 1255611.2 1774333.2 903607.7 1205343.2 1045650.1 691438.6 1248153 1604398.9 857947 734699.7 1181910.6 671655.9 1448621.3 898958.9 481428.4 651261.9 786579.5 893462.9 712907.3 923428.1 1279513.7 1255369.2 492494.8 954985 1628896.3 659721.7 444912.5 709186.7 854916.3 623308.7 1341212.1 1386150.6 1054768 563510.3 1175086 1021657.3 1377582.7 871883.8 665536 471260.7 1768494 1497624.6 795576.3 1603867.9 1102931.5 1847021.7 1897493.5 954671.9 950900.2 1721204.8 976220.8 676141 1630345.9 893604.8 858068 763297.8 1230386.7 962486.4 692863.6 1098001.4 1649411.1 1302365.9 1549287.9 748366.5 1102558.9 865902.5 1565630.2 1611625.7 870924.9 1854209.7 716381 392447.3 1443024.3 693652.2 1652537.5 1781054.6 1160357.3 772257.9 1839676.5 1617380.6 933953.3 1041881.5 1306823.6 689281.7 857997.3 742458.1 605643.2 1676186.5 1021270.3 620096.5 760380.1 681344.8 472139.4 1149432.1 596517.3 837661.4 953431.4 526030.4 902912.4 1143574.7 1352061.6 911063.7 623316.4 916089.9 826590.4 1317293.6 543681.8 1108870.4 924862.6 625161.6 1133131.6 1233526.5 1720253.3 1500160.2 1350197.1 1502703 587283.6 909838.1 521185.8 1290091.7 513072.2 561564.6 327780.5 753778.3 1771241.2 799680.6 345214.4 1073806.9 1027988.1 1521027.5 866939.6 1635615.5 653726.2 937767.6 1039670.7 1172747.1 1406268.3 1461418.5 1516354.7 659146.2 939881.8 657583 828357.2 1201951.2 959940 611258.2 624572.5 1378721.4 1188809.6 1228590.5 1672115.6 698424.6 710332.3 126.5421_262.1 C19464 15-Naphthalene diisocyanate M+ACN+2H Multiple NA 126.5421 262.1 4 126.8305_248.2 378104.6 656552.3 637377.8 310301.6 543574.2 2314066.5 467622.3 689495.6 327119.1 1036049 544790.1 492900.2 474160.3 306313.6 1607739.5 385536.5 273931.6 1072166.6 743804.3 785642.5 972269.5 697454.3 499879.7 788170.2 550455.8 555689.3 704412.3 223423.2 463176.3 531615 431249.1 555108.9 652770.2 494195.4 968028.9 642819.5 396757.7 348613.7 460623.4 848422.9 518554.1 847305.9 459807.3 849644.6 863186.7 703466.9 702999.4 586734.3 634657.8 696565 498466.2 515867.1 645113.6 423885.7 627073.3 530450 507491.8 949510.5 670104.5 2430742.1 712083.2 665004.4 761051.2 440860.6 428707.7 1470923 651488.3 393658.4 238815.6 459679.4 279567.9 742868.6 638707.7 700692.8 627260.7 738540.1 348482.6 692258.8 389654.6 694502.4 833824.4 889250 519610.9 556929.5 277842.7 397024.6 631166.1 627545.9 404431.8 548158.2 508957.4 470993.7 625502.9 238691.2 568050.7 525851.1 853337.9 545954.2 446639.9 1078764.8 655486 381252 588635.5 1111456 981822.7 667763.9 263184.1 376317.1 995582.7 425986.2 432087.3 929887.9 505575.9 1248227.4 737814.5 124298 464971.2 588023.8 810554.5 492640.6 461584 854388 350749.5 653862.1 475653.9 256031.4 632921.7 832157.4 516888 341653 892522 331787.1 1127278.4 847680.8 755146.4 610065.9 883472.2 490768.6 311115.1 602303.2 1004527 469702.2 327539.6 695853.9 379439.1 2090082.5 282921.4 517658.8 522242.8 574634 1450859.2 1289175.3 457817.4 636717.8 1727544.1 565699.7 766834.4 767475.3 579862 361429.1 443532.2 814814.7 498600.4 673081.6 989977.2 681575.4 559762.9 467410.9 491397.5 592532.3 505443.7 638712 918129.8 274189.4 331312.5 462018.2 1035267.8 545064.2 458496.9 411090.4 467625.7 530483.9 730990.7 80656 574915.9 272242.8 340900 769345.9 706122.1 196466.7 483844.6 585629.4 1123057.9 751294.5 367962.1 513933.6 402379.6 1588384 401034 571046.6 413306.8 0 986386.5 739559.3 654270.3 861874.3 322476.2 314709.7 1296648 551267 558752.5 470978.6 0 941806 611587.4 747976.7 297691.5 1008621.5 786644.9 542196.2 257553.1 807248.9 294168.8 294809.9 244150.1 439516.7 1207244.9 589091.1 417731 634682.1 535019.5 713963.4 734813.1 430300.2 455925.9 605416.7 204582.9 651227.4 581203.8 314742.7 507312.2 1216147.4 891744 1243612.5 1088115.5 561282 374698.2 126.8305_248.2 - - - - - 126.8305 248.2 4 126.9208_50.8 0 2045924 2339910.7 1790726.7 1411334.5 943488.8 1845049 1542774.1 1994115.9 1540279 744928.9 4059803.3 2962779.3 2203137.6 604436.2 1852532.1 461009.4 1658637.8 3010060.2 802101.6 1922490.8 1477589.1 1622129 738642.2 625246.8 1600615.5 1599442.5 1293350.1 494829.3 3301191.4 1029450.5 1362861.4 741168.1 1748114.8 10407280.6 1238955.1 5336373.2 782272.4 639206.8 3712864.4 459856.3 1483689.1 987111.5 1051562 2401507.6 2075466.8 437156.1 3223400.5 1948122.9 1895965.7 1636000.5 2228074 1481523.5 1801639.9 233886.1 328156.2 3230380.5 1915213 2156357.5 1014533.7 3480958.3 66398.3 853033.7 4132197.7 1262570.8 5554761.6 423735.6 412660.2 1243546 2358098 1521137.1 790614.2 1962336.4 1986534.1 1685702.2 1521574.7 4704642 650516.5 550834.4 164552.1 1829118.1 4873257.6 0 1286258 2344059.7 2260019.3 161983.2 0 1697304.9 739190.2 1751029.3 484686.7 1066466.3 2777556.7 1635339.3 2125037.5 7766770.4 1725177.2 1438624.2 1612980.2 2020456.6 1596602.2 1796027.5 3152440.8 758967.1 411035.4 223433.5 4982513.1 1172440.6 98134.8 5263098.3 5830848.7 284440.4 3193342 5194821.5 1534849.8 1972232.6 2309130.3 1972884.7 2121893.5 293058.4 272800.3 899982 1676364.4 4894917.3 426143.2 0 4228973.2 2535398.6 1211827.4 1472303.8 375018.7 1494494.4 3997662.8 1142878.3 433134.7 240056.4 0 604396.1 331634.5 2411477.7 1924461.5 141013.9 1042501.9 3302710.7 418683.7 965080.2 1236059.4 2530188.2 1325459 1624969.9 1678898.2 793075.7 1456416.6 2277298.6 488736.4 491375.1 410016.3 869592 909377.2 458243.7 326702.5 473630.6 2954586.8 883138.6 0 824876.4 4378151.8 6436554.7 2213082.4 4258710.8 3819735.5 1619349.3 2034769.7 1630777 5007891.9 2192594 492545.5 1999193.8 453909.8 3193352.2 874581.4 507524.3 3981389.8 0 1009313.4 2382560.3 724198.1 4458513.6 1148489.4 468189.3 478960.8 0 579804.1 454553.9 417319.7 5183059.3 1327891.5 1441014.9 1605707.9 1917246.6 1714515.3 2177215.8 2179882.3 266379.5 5699176.5 6651310.6 1367970.4 5986648.8 2205681.6 2906849.4 646905.2 500843.3 4019383 1532992 1187602 343373.4 3748520.6 515403.1 2646172.4 346021.3 481493.5 1833583.8 1332316.1 271245.3 312044.6 417368.2 447749.7 434784.4 297285.5 2240420.4 921517.9 829442.2 676518.5 0 3154839.2 526215 2369891.8 4544205.1 1220589.3 444963.1 3697277.2 1908017.2 1590297.2 1558322.9 2139369.8 2016568.1 126.9208_50.8 - - - - - 126.9208 50.8 4 126.972_295.9 0 0 0 0 996894.4 670507.2 855380 1433170.6 1081358.9 869820.1 1366202.8 835767.8 1159268.1 940569 816241 975985.9 567922 1337830.7 969773.7 2011377 645111.8 1014085.9 747742.7 930938.6 872676.1 702171 0 1295780.2 1302679.8 758158.6 583855.4 1159516.5 612055.5 932498.3 1218849.9 657282.2 804139 523983.5 975046.4 929770.9 969810.2 903588.8 980720.6 674032.2 896327.3 731163.6 728390.4 842088.8 690711.7 880086.8 748275.3 658538.1 924003.1 0 1085174.3 1027627 824940.2 877571.3 890708.6 1056337 1026432.5 665222.8 1368020 1654429.2 963964.2 1092214.6 979762.4 1388177 967462.4 737110.9 1452330.5 901503.6 685305.1 944555.7 766639.3 770121.2 549403.7 681920.5 822363.7 1108479.9 832790.7 940929.2 1039814.2 691815.2 974939.7 848516.5 781279.1 665811.2 751851.1 822835.5 1655380.1 700196.2 636895 773644.8 515412.9 702610.6 1174124.8 561421.9 866913.6 748241.8 0 988007.4 917840.4 880775.4 694269.4 472804.8 1248066.7 848772.1 1035106.9 840654.1 1028684 1060887.3 1008628.8 756250.4 611911 759978 1038587.3 1003693.2 1554750.7 1047352.1 892394.4 758327.7 1299878.9 796681.6 783475.1 547031.9 832597 883159.4 969502.2 956534.2 819339.6 865384.4 1243286.7 1105015 390258.7 899288.4 1029933.7 1571683.5 927028.9 952341.5 1062034.5 997579.7 734051.5 858354.1 830088 773697.2 1003046.8 748662.7 102421.8 832973.9 1318085.2 1096575.3 1087840.3 771086.7 1156198.1 856876.2 1054359.4 726925.8 1089580.1 902335.3 1004367.2 930134.3 1396141.1 959664.9 817702.8 1336410.8 1053080.4 756520.7 917934.3 960210.8 691281.9 915725 1191079.5 1463822.9 0 910838.3 941764.1 958487 695661.1 890353.8 380228.3 1003118.5 947226.3 945396.8 0 465317.6 891066.4 683357.2 575976.1 1143237.7 702004.8 1518482.3 534681 954843.7 423570.6 488234.1 505147.9 683967.8 1125934.7 0 0 0 1168843.4 963355.1 716425.7 708683.1 1227028.7 0 668086.7 761198.7 1001455.3 621076.8 821437.9 0 1055956.8 701001.9 673443.5 0 0 0 1615979 774047.8 1482377.8 0 1597433.6 754616.6 960596.3 763816.6 770692.7 0 742791.9 1065120.4 1111868.1 1401252.1 895622.6 713845.3 0 741700.4 577150.2 771905.5 511064.5 0 0 0 1105167.3 1187700.1 0 126.972_295.9 C16182 beta-2356-Tetrachloro-14-cyclohexanediol M+2H Unique NA 126.972 295.9 4 126.9833_118.5 0 5644848.9 5089881.5 4491075.1 4375347.4 2687938.6 3765430.7 2155347.8 3793360.5 3277465 4255322.4 3079016.2 2913979.4 3415726.6 4050053 2965680.9 1998851.7 2820691.1 3676894.1 3025083.6 3909835.8 2654664.7 2469864.7 3489274.4 3325802.1 6632971.6 7901290.5 3636740.2 3607977.5 2566384.3 3588065.9 3050840.5 2859451.6 3236460.1 2691502.1 3441752.5 4374407.3 3412551.5 3250682.1 2956488.3 2540772.6 2422790.7 2752526.5 4092887.5 4194622 5266320 3832127.1 3468570.1 6549003.4 5123378.2 10076530.2 9122991.9 8825735.1 7115468.4 3235659.7 3348245.3 3037391.7 3145759.8 3395241.3 3289264 3047862.6 2984546.1 3086548.7 3669923.3 3328562.9 3077137 3318421.5 3085639.6 3037252.7 3023882 3292858.2 3411425.6 3484572.6 3083159.6 7446970.9 7655281.5 2940354.6 3147769.6 3143130.7 3121215.5 3442397 3010697.1 3253066.3 3896861.4 3092185.8 3519170.5 3325826.7 3107043.7 3459659.7 3510942.2 3075364.9 3394680.3 3160106.7 3155479.2 3139556.1 3462954.1 3432068.2 5693949.3 5131936.8 7531322.8 7421242.5 5413901.3 6380791.3 2221349.7 2967713.1 2802556 2783322.3 3582425.9 3308510 3363410.8 3424707.3 3282564.3 3670634.7 3605508.9 3583653.1 3735779.5 2939998.7 3186535.9 3522901 3674644.6 3356687.8 3135952.1 3181566.7 5797194.5 3422805.2 3417455.2 3797192.1 3241569.3 2805750.5 3079951.2 3358265.1 3672871.8 3423543.4 3362726.7 3909749.6 3144812.9 3686242.2 3253904.8 3713486.9 3471826.9 2912329 3508049.1 3187766.6 3257154.1 3706257.9 3611639.5 6386727.4 6806209.6 11755975 8159911.2 5450067.5 4014744.5 2963599.2 3727252.7 3136422.2 2747952.4 3060591.7 3384632.1 3765437.8 3097787.8 3566070.5 3681328.4 3004619.4 3840942.2 4293757.6 3627256.1 2620061.4 3170361.9 3190770.4 3306526.1 2936049.1 3848019.8 3590727.8 8677509.9 3850237.2 2840446.7 3189652.3 3412635.3 3666803.4 3633908 4176187.2 4084460.4 3615823.8 3277835.2 2779920.3 3694420.9 2912707.3 3142320.1 3294708.1 3277152 2644789.5 2976204.5 3412445.1 4291634.2 2489971.4 3302574.4 7038142.4 4186553.9 9225057.7 8414407.7 6468821.1 6143482.9 3240943.7 3824108 3500015.6 2791436.7 3259756 2536607.7 1091242.9 2495046.7 3340080.4 3537376.8 2568268.6 3352223.5 3155759.8 3220258.7 3606516.8 4474983.3 3207409.7 3732543.5 3220028.1 2867018.8 8292442.6 8580617 3411391.3 3309201 2014663.8 3550556.4 3445541.2 4031794.6 3277932.6 3479601.3 4139669.9 3561008.1 3733329.6 3970569.2 3190434.6 3998713 3128768.6 2866541.1 3269274.2 2836468.9 3007847.7 4008608.1 4599473.6 6535701.6 3499082.9 126.9833_118.5 C19395 Dichloroacetonitrile M+NH4 Unique NA 126.9833 118.5 4 126.9896_109.2 17601311.9 70634434.9 65954042.9 72828180 45431986.7 41126062.9 41607246.4 41591392.4 42590810.1 40919154.9 41125816 41558291.6 40412260.1 38760784.9 38829019.8 38993147.2 39594627.1 39789243.2 39770150.8 39266701.9 38579545.9 38357020.5 39093508.5 40807562 39165584.9 80923581.8 76286248.4 39201566 40668205.6 37284782.9 40050314.2 39568249.6 42012130.5 40746598.5 41918074 42596557.1 43614213.4 44638795.7 44268847.9 30951366.4 33708525.1 35238630.8 36437537.3 38309688.8 40605414.9 39640611.3 43826310.6 40986116.5 64788148.2 61895769.7 100208793.8 88300211.8 94418973.6 91508757.6 39177381 39248629.7 40222899.7 41113101.6 38428676 39324595.7 37174808.3 39432351.6 39743014.1 41624915.1 40051030.9 40606474.4 39038706.2 39357910.4 40243037 41258627 39879981.1 39179716.6 39493325.3 39822966.3 76167338.3 75135290.6 38583636.5 37583177.2 38339100.2 40430867.2 40198633.3 40923076.6 38722388.4 40824698.9 38999213.8 40089272.1 40106345.9 40372344.9 37821988.4 39025323.4 39121303.4 40768607.1 40060858.5 38567277.3 39583782.4 39954779.5 39614584.2 57279585.3 60017780.7 76456032.5 95702522.9 70037232.8 68660801.8 34200866.2 32559595.4 33820924.9 34784211.5 37839017.7 37479940.8 39063781.3 35842674.4 39312721.3 41997743.1 41299599.5 37715232.3 38155556.6 40180864.3 38464292.7 38143356.8 41209498.4 40724531.2 39167526.5 36046741.6 71351366.5 41022150.8 41857582.3 43312087.2 42310094.6 42274809.5 40557527 40672073.8 42188370.1 40889079.8 40149939.2 42333540.4 39920887.4 42016395.9 38588594.6 41746118.8 41603059.9 41201797.5 41312533.1 43674828.4 42074420.4 43000890.8 41746063.8 85222078.7 89670142.4 63108201.3 84042909.1 88546025.2 45760164.1 40467259.1 41747800.2 38936361.9 39768492.8 39043751 43665638.5 42377535.7 39835509 40554636 40341733.4 39847144.8 41470068.4 40289047.4 41649191.4 40387886.5 41895240.6 41593428.6 38740204 42695120.7 40556122.8 38620894.7 91598005.9 51013670.8 43889923.3 41947712.7 39744653 39035482.6 40636691.2 44382296 39364768.2 41224325.7 38779401.5 40649034.2 40218271.7 39761533.1 39332102.1 39746611.8 36508441.2 38212109.3 39088065.5 38983578.7 37528204.3 37156724.4 37060990.2 67947499 49897635.9 94499829 100801143.7 78292696.5 70867954.2 42638538 35952143.5 35933360.7 44018953.1 43856558.2 36014492.7 32601939.6 34192131.7 37318729.8 37049823.9 36150322.2 40457787.5 40899361.1 40106919 41678361.2 37259071.7 38407280.3 40947948.9 39294879.7 39154146.6 95216233.9 57568820.2 38539514.3 39124610.7 40825770.6 38020042 39629627.3 39960503 39432858.1 40385972.5 39397057 41202663.8 38786961.8 44315775.1 43444292.9 41417064.7 41850709.4 41371075.3 41651466.2 37539972.6 41289500.8 56058874.6 52274628.9 66224915.7 40489253.3 126.9896_109.2 - - - - - 126.9896 109.2 4 126.9896_296.7 7386051.2 13880393.6 12257956.5 11203275.5 9805592.9 8947500.6 8784420.8 9005040.4 8897066.9 9019689.4 8794214.8 8842824.6 9922619.4 8799043.5 8835473.9 8993104.6 10381937 9259905.9 11174789.4 8951651.5 9005149.4 9265954.5 8939121.9 9311021.1 9133333.7 14089706.2 14672517.3 9051009.6 10460289.2 9100473.6 9482898 9444483.3 9488254.9 9415571.8 12090606.3 11577320.5 9606542.7 9321986.6 10670995 9123344.3 12548667.6 10496678.5 9479554.4 10785008.7 10709896.1 12010762.1 11785189.1 12136707.4 14893132.2 14643198.3 13876360.1 5720535.4 8506045.2 7532152.7 9712388.6 10077771 11894313.4 11820591.1 12051292.9 9581092 11731926.5 11753833 11382458.1 12155793.2 11309167.5 9192004.7 11740005 11845707.6 10073456.4 11909472.2 12480809.8 11712253.7 11379840.3 9425749.1 7223848.9 4965006.5 11934202.9 11442093.6 11514700.6 11290826.8 11776727.6 11010176.1 8425385.1 11545798 9839215.5 11671078.8 12083384.5 11667095.8 9567552.1 11835287.5 11941888.1 12935301.2 12838947.7 12016248.1 12090640.5 10944956.9 12391958.1 7908522.2 10191620.5 10050662.2 7565879.8 4749513.2 6692945.2 9352396.9 7575957.5 9581358.3 8046648.7 10904309 10963870.5 8983526.1 10825951.5 10679415.1 11018223.3 11114527.2 10733759.4 11666007.9 11683892.6 9829891.2 11161122.8 12035449.6 11343435.7 10941489.3 11573398.2 8027005.7 11556425.5 11681470.1 11320835.1 13061429.8 12872520.3 12282750.9 12584316.8 12450909.5 13058626 12356384 12939258.9 12095901.1 12900634.5 11228305 12120627.6 12594657.7 12205676.9 12674315.4 11883875.5 12882053.8 12689704.5 11254548 10395105.2 10501672.4 10653369.5 11413885.8 11190948.6 13630944.2 12543354.9 12571241.3 11350706.6 13268804.7 12862292.2 12305769.3 12921035.5 10062098.3 12139806 13052583.5 12455915.5 12144024.6 9973322.6 11056752 12276622 12515615 11197876.2 11933371.7 11496939.5 9575452.1 12690320.9 8076878.7 11731637.3 12193424.2 11664416.2 11672448.7 11145121.3 5687123.9 8904781.7 11696986.6 10504011.2 10476985.5 8826810.7 11104913.3 9931726.4 8114906 10541082.1 11530842 8209755.1 8254384.8 10358997.6 10375051 10496700.8 10753737.3 6956876.5 9820912.4 7389962.2 4652959.1 10989369 9165479.9 11831402.3 11664668.1 8006185.8 9483170.4 11406894.8 10968309.6 11252983 11517222.2 11513410.4 11521711.8 11475544.3 9708045.5 9878945.4 11472700 11775422.3 11288488 11473743.1 11630444.4 11445708.2 11240809.3 4378514.4 6442589.8 10908326.3 9438304.7 10874068.1 10964857.1 11295116.4 9140976.8 11049473.2 11642884.6 11589438.1 7618536.7 11887746.6 13143413 11779881 11753967.2 11928956.2 11279510.7 11808991.7 11351888.7 11491063.6 6926434.2 10628809 11354864.9 12343722.8 126.9896_296.7 - - - - - 126.9896 296.7 4 127.0214_61.6 500252.4 1602572.5 0 0 0 6678940.2 614636 1357271.2 6902176.2 879408.3 507311.1 504547.9 1041925.5 976836.3 3903202.9 1240788.9 0 2338523.3 492953.6 754435.6 4474393.5 4067229.5 2108825.8 4405735.6 873958.1 549461.5 0 340906.7 3476831.2 0 430055.8 0 2255254.9 9640523.2 7774718.3 1321908.3 2307629 0 1579300.9 2182209.6 1212481.8 0 4288236.5 651292.2 900779.5 6532726.3 5660935.7 504436.4 417392.2 400635.8 981396.4 3255875.8 502418.1 0 93189.9 265091.8 1950243.1 392347.5 129333.5 3825953.4 3290369.3 1986414.8 616063.3 1117637 989509.1 2175810.7 1592894.7 568779.2 2182411.1 6030504 197085.1 0 7060377.9 4870322.6 0 0 2332051.2 0 4911363.9 6285533.3 203091.9 378180.7 740306.4 3766151 3594166.1 965236.3 371201.5 3377266.3 3194873 4236720.1 10554500.7 0 6741869.4 453410.5 356011.9 170173.8 813936.1 0 2479533.8 2271326.8 2656481 0 186526.1 0 906316.3 7255284.8 2458783 2322975.7 0 3301821.3 473478.6 1202448.2 1045108.2 565271.4 1338932.7 1956976.8 5992235.5 73717.4 2993358 458092.7 1275786.5 794162.1 538851.9 0 554202.9 3875411.6 0 366999.9 344392.8 538562.4 550893.5 3732147.8 544113.9 3192367.2 2543049.8 4944930.4 2524735.3 0 1869638.1 64767.9 5348720.3 1066068.1 6125827 311351.2 3130892.7 241315 10780404 3295228.5 639386.6 748802.6 3768945.1 0 189179 200502.3 0 0 7406795.5 628060.1 71253.6 5323839.9 5501449.4 402073.3 0 807471.8 4326936.3 1313287.4 692759.1 1611248.5 1786177.9 789482.4 775783.9 752285.9 1306096.9 0 0 3466097.4 271415.1 638879.2 274712.7 2691777.2 428602.4 2283481.3 702835.9 1015100.2 1257988.7 5938767.9 3763592 158633.3 9501338.6 2415433.9 4151077.3 1912628.6 1078127.9 1969070.3 369833.9 4822912.2 4686298.6 0 805263 1627754 0 0 973625.8 591373.8 775183 636408.6 4237273 2972073.3 4518920.8 4470449.5 6362809.8 736752.7 3488449.2 8138319 672823.4 1874537.5 492036.2 3392296.5 888233.6 4917977.9 960998.4 1061013.5 22148.3 0 417788.5 992334.5 4262686.1 533212.2 517818.4 1590678.9 6184117.1 1954091 588640.1 2909544.4 0 799171.6 1080516.1 990641.8 542831.7 4276999.9 2797812.8 900953.9 3218139.1 0 0 937220.2 66760.7 127.0214_61.6 C07395;C15606;C17211 Pamidronate;Pamidronic acid;12-Dihydroxy-5-(methylthio)pent-1-en-3-one;2-Oxo-5-methylthiopentanoic acid;5-(Methylthio)-2-oxo-pentanoic acid M+H+NH4;M+H-2H2O;M+H-2H2O Multiple InChIKey=WRUUGTRCQOWXEG-UHFFFAOYSA-N;InChIKey=CILXJJLQPTUUSS-XQRVVYSFSA-N;NA 127.0214 61.6 4;4;4 127.0253_61.8 1585898.2 3433754.6 5778360.2 941667.6 1753043.9 1194319.7 1815318.7 1911322.5 2841381.6 3610376.4 1670895.7 1365377 2200857.6 4068620.9 1388370.9 1716471.5 824428.7 4913735.4 12461163.1 2679781.8 1765726.5 1245430.6 1382219.9 1277366.8 3814282.3 880226.4 3328447.5 1346722 1045126.9 1103513.5 1278773.9 1093466.5 1589256.7 2173759.6 1747126.8 1562520.1 1039534.8 1537934 1748498.8 2499328.7 1201255.6 998213.5 4487301 2187020.5 3472810.4 1787373.7 2820647.6 4191159.3 3250774.9 868694.4 3314736.4 3078712.7 477440.2 531703 1499879.9 4780802.8 1990198.2 2545976 2940225.3 2098069.8 2234275.2 2638350.5 2154030.7 1410276.3 4884394.7 1523369.9 1607778.1 1252965.8 1755773.6 1889960.6 841616.6 1173588 1167035.2 2074214.1 562946.7 10923845.5 5554607.8 7526848.7 1380387.3 2426157.6 1250590.3 2168831.4 2396386.4 2836776.3 2277308.2 2015098.6 2910054.3 2207847.2 2424365.9 1026333.9 952591.7 1303723.5 1560570.5 1063191.2 2737520.9 1497520.9 3013100.9 2439330 570303.3 2742872.3 3738620.9 25853.8 7456.5 3589929.2 4309917.7 5104591.1 1518437.5 4573717.6 0 2970140.8 1128016 2683318.6 2610962.7 1914337.8 1852560.6 5114392.6 1274081 863028.6 3661690.9 2841026.4 1392246.9 765257.1 2029479.6 245170.7 2648768.5 3749666.6 1858711.1 3355192.3 2107592.8 2743629.9 3348107.3 2618869.1 2704845.1 2396921 2985684.6 1346299.3 1554744.9 0 3104724.2 502801.1 761381.1 5432648.1 2455555.2 2114722.6 1964999.6 2412291.1 0 130937.5 3257707.3 2945505.1 829064.7 591715.3 1461610.1 1506481.8 2035170.6 1360002.9 1255567.6 1492874.7 1321757.3 1874958.4 1737068.3 1935357.6 1103666.1 1738599.6 1562778.6 1608256.9 1777493.1 3229929.5 1587919.9 1413843.9 1938690.4 1524854.5 1935534.6 848678.8 3559777.1 1791987.7 1952340.9 2869044.9 2497778.1 2356999.9 1909168.6 1563066.9 2617327.5 2458876.1 4335942.4 2444481.6 2290682.5 1924538.1 2711927.2 1938516.6 2723424 2137957 2404095.7 5341278.6 2345047.6 2317486.9 13815680.9 3926113.4 2610401.8 2220118.6 2117266.4 851221.5 2306371.5 6399384.4 1604527.1 2064990.8 1892815.9 1733884.5 2111897.7 9955719.3 2091520.1 1429937.3 2126270.3 1859585.5 2201943.1 1595106.2 1456057.7 2310489.8 2340922.2 1726270.7 2413276.1 1989586 821495.8 817851.2 1803897.8 2886227.7 975737.2 2353106.3 1685459.1 3094646.9 2252977.8 3272706.9 1898476.2 2101136.2 0 1968558.8 2295093.9 2417281.2 1399368.9 1600002.6 2201233.9 4199310 2501043.1 2090572.8 10841755.9 2270825.4 1327534.1 127.0253_61.8 C07837;C19261;C19262;C19959;C20381 Fomepizole;4-Methylpyrazole;2-Methylimidazole;4-Methylimidazole;Orellanine;33-Bipyridine-225566-hexol M+2Na-H;M+2Na-H;M+2Na-H;M+2H;M+2H Multiple InChIKey=RIKMMFOAQPJVMX-UHFFFAOYSA-N;NA;NA;NA;NA 127.0253 61.8 4;4;4;4;4 127.0302_40.9 5038629.4 1817533 2342875.3 3557839.5 1044727.9 6828878.7 4340030.5 3658218.3 2344570.8 2053575.5 3230010.3 3398629.2 2088598.5 4824260.7 1330528.3 4709493.1 2528583.5 1746084.7 4156630.3 2500874.6 7025737.4 3099852.8 4846901.1 2312498.6 1629167.1 3774266.4 3761355.4 2642906.9 3661168.1 3167302.6 1622703.8 4862625.4 2060681.5 1198959.4 3707470 4034972.2 1438973.2 2606940.9 5066074.4 2372236.4 4205499.7 4208866.6 2205609.7 2493993.2 3695432.4 3254009.8 3117479.2 5293508.7 3773298.2 3882037.3 2950586.6 6649792.1 3185542.6 2841788.8 2586987.6 4643692.5 2967403 3068267.9 1359669.6 8837471.8 3612313.1 2004686.2 4283174.5 3210925.3 3516557.9 2576160.5 3996737.5 1999722.3 2593795.8 3060537.6 2068709.8 4916156.9 2085172.2 3354224.3 3373797.7 2992372.5 1699191.8 2605113 3367386.4 1561860.7 5765882.9 2203065.6 3186627.5 2078426.8 4963156 4175007.6 4505861.7 3659737.4 2231827.1 2044026.5 3614629 5763592.2 2663478.4 3909876.2 1943333.5 3818810.2 1947568.5 2579239.5 2649111.4 2440114.9 2263343.4 2298250.4 3225121.8 1774891.6 2645071.9 3010451.7 1805314.3 1757081.4 4218367.2 5064374 4705592.9 6747222.9 6536846.4 3720642.9 3219117 3504263.5 2795877.9 3116063.8 1662086.2 3218512.5 3723888 2214036.2 3900701.3 2793071.9 2607277.7 2963239.5 3871069.7 3502172.3 3495727.4 3560106.5 2815395.6 2980350.1 1956739.2 3462745.4 2647915.6 2880207.5 2573928 8972036.1 2970991.9 4091943.7 2380471.8 4041463.5 2380316.8 3127817.8 2654809.3 5923116.1 3329275.2 2688814.4 6215624.3 3060894.7 2552423 3032067.9 2227115.4 2280512.5 1757966.3 4856559.2 3435805.3 1953544.3 1906365.7 2830449.1 1993137.6 3592871.1 2227924.7 5864728 4406255.1 2155535.7 1803372.1 2397425.7 3256468.6 4235666.8 4758429.5 2319581.7 9270708.4 3921894.8 3206210.3 4849440.4 2040442.7 2407070.3 1681397.2 4927733.4 3355045.7 5432709.8 2905672.6 4888255.9 5198548.8 3124028.3 3015590.4 3442338.3 2060539.2 2524069 2782219 2079576.1 2667125.6 1988198.9 3128398.4 2979296.3 3104437.4 3187588.9 5083872 3313061.6 2977978.3 3992197.3 2580515.9 3296356.4 2981339.8 2627901.4 7641105.9 922399.9 2787888.2 1043539.7 3519324.9 4094147.9 3531777.9 3946787 948068.9 4390854 2011668 2833668.7 3323374.9 2901134.8 4642254.6 1726198.8 3460382.7 2721368.4 2144397 5430319.5 3076665 6719948 1862135.5 3496152.7 2986519.3 3122045.6 4113610.1 1185303 0 3096310 3257173.8 3815769.1 1592696.2 1864646.3 3035463 5059794.5 5677717 2677259.1 3037125.4 2568469.8 3246075.6 127.0302_40.9 C14451;C19167 4-Chlorotoluene;Benzyl chloride M+H;M+H Multiple NA;InChIKey=KCXMKQUNVWSEMD-UHFFFAOYSA-N 127.0302 40.9 3;3 127.034_82.8 759190 7346383.2 0 0 0 909104.2 3057595.6 793424.3 618056.1 2316313 1266799.8 619268 341685.6 2160789.3 1448673.7 2183834.5 1505706.6 1426945 1658916.5 1370924.8 689322.7 1803808.3 178301.9 1204082.5 281148.7 0 0 1075056.1 2747251.1 1836879.6 581221.1 1731751 1125407.6 1491708.5 4100649.3 3550852 831544.7 1001139.4 1769809.6 950864 720846.3 1034475.5 1345410.3 541071.4 565802.3 2514143.2 474535.1 345035.5 164631.2 0 6406757.8 2193053 223900.2 5949953.6 2144704.7 829991.2 1577923.3 186700.4 4967302.9 1337848.1 1411228.5 5759509.5 1376512.7 1964507 1301340 803170.3 1447018.1 835008.9 1446394 1858533 3533789.7 351154 233990.6 1545829.9 0 5113246.5 2954429.7 2157531 506104.5 1922694.7 1633260.6 6701819.8 3662001.4 550514.1 737611 1161317.7 96568.3 1067759.4 292888.3 151650.6 958163 560117.6 659273.1 519363.1 960050.9 891475.7 1216794.7 1913475.4 2572233 0 0 0 0 1009480.8 824462.5 1411522.2 2685536.9 1188403.6 905428.9 7195246.6 2835658.5 814293.7 3546243.7 765474.2 4088194.9 737050.1 891193.1 4651269.3 592111.5 683242.3 669028 662621.2 694022.9 4851476.6 2021135 654926.1 7096657.4 1364703 620759.4 870416.5 3011484 634767.6 602596 688728.3 629517.1 843443.8 561723.2 0 2188081 681806.5 683820.5 680698.2 670786 644217.4 615105 2401702.9 972596.8 0 2459942.1 2202045.4 245142.4 7217102.4 410592 512654.7 7064083.7 535595 558311.9 480856.4 548392.2 908937 531239.2 1838268.7 482153.7 1622540.2 1726961.8 2241998.2 1986928.5 803274.9 2316028.7 1612177 2777143.8 874682.4 2808537.1 301801.7 0 4739160.3 1096664.5 1938426.2 1202186.5 3979375.7 659761.2 787278.2 659792.3 2887066.8 797031.3 496466.1 1455784 717976.1 695640.5 756780.9 873281.6 570172.1 622375.9 890568.9 792357.2 660243.2 0 0 430495.3 3885402.7 2333343.8 0 1227478.3 817954.4 4291043.5 696001.9 1601475.4 1211893.1 946497.5 514798.4 918020.6 1214252.2 924901.5 2981959.3 815114 888221.1 678011 711794.5 828403.4 2465213.4 751127.7 881189.3 6664967.4 7486601.9 1063498.3 599003.3 773258.4 5254226.2 631079.4 875658.8 865585.6 1327656.8 652928.3 665361 0 814084 694342.7 901466.7 487930.7 779639.8 763294.4 731576 578566.7 288976.4 543380.4 3360988.9 1797471.9 127.034_82.8 - - - - - 127.034 82.8 4 127.039_208.8 4446125.4 6341839.7 5739683.6 5288557 4989308.4 5929686.4 5232098.7 6728107.4 8604865.9 9365181.7 5711897.8 6974578.6 10268979.9 9862685.5 11374861.6 12196401 10048427.3 11515186.1 14391709 14636169.7 11185775.7 18436558.9 10816153.6 20595350.4 11561170.9 12861484.7 14129893.1 14023887.8 15502770.2 18505874.1 23775678.3 4585678.2 17852621.1 8985092.8 30815327.4 11406649.2 16782719.6 7597519.1 7868304.9 10049382 5667879.7 15863248.2 20039633.7 14746796.2 9291903.5 29700573.5 9972904.6 18957956.3 15060807.8 36222892.4 19871975.5 14297718.3 16167960.6 12959229 14571382 3403087.4 7394908.6 6433926.2 12758378.7 3914145.1 5164329.4 3869259.2 7438760.6 3704783.1 4431889.7 8919071.8 11582500 4892473.1 5344506.5 3289586.2 9569438 21360159.1 6159822.4 14325004.6 33722384.4 13148975.4 7367324.5 7233926.4 8872640.3 20746126.8 8539829 13087434.1 10109009.1 9753661.3 16703361.8 12401255.7 11527903.2 4670970.3 24670063.6 16625313.9 8435547.7 11895197.9 10347826.4 31705423.5 31895907.1 18251020 6989691.1 25990234 11606657.2 34823118.5 11126852 24740046.6 5338989.7 11064870.9 5607434.9 204509.1 8087959.4 14005848.2 975350.2 3678450.9 7190547.8 18538429.2 16438890.8 19105359.2 4678339 20777678.4 16921294.5 15687665.6 9904945.7 18833955.6 2822905.1 25842199 11314057.4 9382796 25076686.6 9885572.3 27780550.2 13425983.9 34603718 8246904.2 5172620.1 21684907.6 7406006.4 22151747 20582118.7 25835016.4 16001104.2 22502573.3 26630700.1 15999137.4 14871108.2 15033812.5 4565048.9 7669276 7795303.6 7317448.9 0 26400862.4 13770334.9 2258281.6 16601765 17815308.9 22148608.4 31503970.2 9101377.3 12282520.6 5584307.1 15514247 10773961.4 7755734.7 6921793 21292036.2 12616875 2888023 9853721 24517849.5 18895746.7 8163524.2 11184998 11826959.8 4354934.4 16786074.7 2151468.6 22258550.7 33207507.9 2529507.3 6296841.5 8899955.6 22405408.8 13804919.4 6122512.2 16596732.6 13526282.9 12368670.2 5630366 20937784.7 26815937.2 24033367.3 7916604.3 27296510.7 1993583.9 19740285.8 9400380.7 5028468.2 28081345.9 5724367.4 15611364.8 5865251 25328706.2 27986221.4 22985130.4 5312066.2 8334853.1 6963185.2 2782815 6517442.4 9968834.7 22230961.4 8873948.2 11338520.6 6483001.2 11868890 18488845 7196181.8 17663837.3 8493500.2 12717161.2 2384804.4 16810386.7 10798282.2 15146476.9 23056656.3 20714946.6 6680840.6 6484721 11882801.6 16801416.7 933177.7 8659247.1 30717997.4 35234857.6 1411626.4 8278585.6 19550739.7 28820783.9 26358529.3 14503564.5 32734002.6 18461109.1 20836597.9 17304645.4 14706628 13046994.9 11465988.3 13225440.7 2951988.1 18403106.3 127.039_208.8 C01108;C02183;C02752;C02814;C11101;C11918;C20718 123-Trihydroxybenzene;Pyrogallol;Pyrogallic acid;123-Benzenetriol;Phloroglucinol;135-Benzenetriol;135-Trihydroxybenzene;Triacetate lactone;4-Hydroxy-6-methyl-2-pyrone;Benzene-124-triol;Hydroxyhydroquinone;124-Benzenetriol;124-Trihydroxybenzene;Hydroxyquinol;5-Hydroxymethyl-2-furaldehyde;HMF;5-Hydroxymethylfurfural;Maltol;4-Hydroxy-5-methyl-2-methylenefuran-3(2H)-one M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=WQGWDDDVZFFDIG-UHFFFAOYSA-N;InChIKey=QCDYQQDYXPDABM-UHFFFAOYSA-N;NA;NA;InChIKey=NOEGNKMFWQHSLB-UHFFFAOYSA-N;InChIKey=XPCTZQVDEJYUGT-UHFFFAOYSA-N;NA 127.039 208.8 3;3;3;3;3;3;3 127.0727_126.9 1831096.9 798695.4 963478.5 1819640.6 1106980.7 777547 867432.6 1432258.9 706812.8 807807.7 1663130.3 1580428.6 1481400.9 1387007 1689911.4 1427498.7 1413790.3 1659434.1 1145055.8 1761831.7 976261 1229824.3 1651513.5 1606489.3 1199315.4 1116563.1 733450.7 1259789.1 1278410.8 958212.4 1583937.6 703225.2 832241.1 775544.3 1633693.1 997205.2 1494588.4 1404261.1 1183825.1 1523970.3 2175605.6 1425984.7 1237330.5 1043306.3 1738699.1 1679626.1 1055572.1 720830 1029631 837491.6 793619.7 1200715.6 2874227 1169497.3 925045 1116376.3 1383090.9 1156135.8 958040.9 1109243.2 640243.9 1296668.5 917711.1 1440143.2 945875.2 1106775.1 941387.2 1781838.9 1022597.5 1174347.3 1196372 1186636 1413013.5 1490861.6 2180697.6 1054900.1 1359041.6 948614 1036289.4 1465901.2 1304425.7 1842189 914489.2 1392319.7 1085666.3 1366595.3 1247748.5 1527371.5 1083910.9 1610948 1106175.9 1427305.5 1753183.9 659995.3 1141030 1145496.2 1380127.1 1211926 1113115.7 902000.5 1870451.5 1125520.9 950858.3 1262448.6 1448764 1390956.1 1167499.4 1380668.8 1319162.8 1100471.9 1498608.2 1066574.6 1227792.4 1275216 1433337.5 1663765.5 1171666.7 997537.4 1572894.5 1229125.4 508869.6 924010.8 1611998.4 1400659.7 1415638.6 1448445.8 662051.6 1427643.4 719664.9 1502227.3 1875853.4 754910.7 1183864.7 1651448.9 1619345.5 937926.6 628666 703646.3 1158737.9 1149893.1 956194.9 1132511.2 1210716.5 894227 1237558.6 1325410.8 2648431.6 645124.9 1375935.8 1577108.4 1411811.4 1919626.1 2267146.9 1112916.4 904217 1073064.4 1185901.8 1499870.9 1201992.3 1236172.6 898644.2 1159894.9 1135543.6 1028946.9 1135060.5 421768.8 1170985.9 1143112.5 1036245.6 1174784.6 1095052.5 667406.2 1804622.6 750950.9 2048280 1271157.5 2472811.4 1262313.7 1279377.3 1369478 1269998.5 1130789.1 1482631.4 1540851.4 1910587.3 1037410.5 1022390.4 1492938.3 1351179.4 1441962.7 836583.9 1609099.1 1567621.3 1038994.7 802506.7 1698359.3 1686030.4 1070993.8 1232288.4 1542549.6 1435898.9 1061253.2 1487270.1 987961.2 1433647.9 1079314.9 1048992.5 1381524.1 1217407.6 1184692.7 1373446.8 1258539.1 742774.9 1556642.3 1218621.3 535457 1249536.8 1751554.2 1439936 2974704.7 1360017.8 1263490.4 1221881 851611.4 1317183.4 1323281.4 1114369.4 1995586.2 1337759.3 769933.3 1392071.6 1325622.4 999017.1 1356010 544934.1 1152993.3 1068786.8 1412329.6 1366608.2 1386046.4 849258.9 1558898.4 2193711.9 1180100.7 1269331.1 953052.8 1269947.8 127.0727_126.9 C08737 Melamine;246-Triamino-135-triazine M+H Unique InChIKey=JDSHMPZPIAZGSV-UHFFFAOYSA-N 127.0727 126.9 3 127.0754_107.1 1858630.6 1154671.3 1684947.2 1337044.1 1082537.6 701521.3 776443.8 649379 1137465.5 764941.7 1169488.8 1127713.2 1163430.5 658241.2 519593 694066.3 764126.3 929538.7 1191662.2 1343785.7 1532647.2 1053671.6 699699.8 1079642.2 814375.1 1804432.6 1090123.1 2133374.9 551936.4 1173720.3 628758.6 964809.7 674310.3 1070991.9 782708 1635700.6 730545.1 605947.5 1240736 696455.7 1404844.2 1338352.6 731946.7 1052683.5 1005640.4 1660353.7 586114.9 1139748 1444839.6 587849.8 2036636.2 1359457 750949 1797369.9 1230000.8 387173.6 825008.4 1083338.2 340654.5 702274.5 963000.2 1024375.5 692653.7 1679499.2 511032.7 905333.2 768754.5 904005.9 811513.8 1026714.7 1524496 950133.9 1343845.7 1372142.9 1039206.8 497348.9 822041.6 1836114 1354142.1 1380631.5 1707312.2 1139175.8 1507554.6 836032.2 1124364.3 1307895.4 1624607.2 896147.8 1169830.7 1160847.3 743361 1196518.5 1107701.6 812121.9 1064636 539226 1104413.3 407579.1 1724415.2 1906728.4 772295.7 836026.8 1920902.4 1429750 1970435.9 1003641.4 356128.8 964351.2 540398.3 1121882.6 759504 1619040.6 1191061.6 683473.7 1193966 816793.6 1079888.4 447256.7 732563.1 910588 985906.7 859532.5 1396722.1 2166562.2 713884.4 1400714.8 797606.8 907635.8 427957.8 903016.4 1075497.2 1790649.8 797803.9 1157350.3 791076.7 1174892.1 1349131.5 1047496.3 795910.2 1076591.4 1738752.6 645644.9 848068.3 992518.4 1036712.9 1152831.5 1350694.2 946484.4 1076196.2 836621.8 598220 818801.6 392335.3 922838.3 1101085.8 366902.5 1047149.9 1676141.5 1136707.4 1368124.8 768957.3 1944772 1097686.7 1059741.1 1161206.4 1413493.9 647492.4 1112045.6 1196977.3 1118478.6 1121568.4 1128327 1217721.6 1049445.5 891064 1695133.4 711116.4 1686023.7 1648072.9 1650521.7 1616767.8 372636.5 948038.4 1243551.8 989882.5 1021619.9 1092891.3 1628835.9 727763.4 523791 1852013.1 701339.6 664968.6 1338417.7 1640339.1 904714.4 542137.7 1008616 921854.3 1010753.8 490734.4 1716104.6 1106202.9 1414641.9 1128647.4 754549.3 1503414.4 1339496.8 522613.9 539264.3 830513.7 1394234.2 916692.5 1681034 481470.6 1425205.3 569382.4 1467575.8 2145014.1 1388153.3 1299737.2 1566949.7 482100.1 947427.9 892787.8 1080724.8 1105256.4 1110853.1 971921.1 1584208.8 1096900.4 876887.2 930178.5 1058350.7 1189131.4 672385.5 1124580.4 1520855.3 1327698.1 895695.7 745704.2 1395224.7 2027996.9 949062.9 349301.1 1276703.6 1552694.9 127.0754_107.1 C04592;C12101 Toluene-cis-dihydrodiol;(1S2R)-3-Methylcyclohexa-35-diene-12-diol;1-Cyclohexenecarboxylic acid;Cyclohex-1-enecarboxylic acid;1-Cyclohexene-1-carboxylic acid M+H;M+H Multiple NA;NA 127.0754 107.1 3;3 127.0754_190.8 2265361.8 2885131.3 1336423.5 2473072.8 1028851.6 2101040.1 1677313.6 1923076.1 1380702.4 1244842.1 993507.8 1738732.9 1812097.6 1469642.1 1454884.2 1885581.8 680375.2 1110015.5 1514824 1459852.5 822127.8 1587416.7 998968.1 1642919.4 1536624.8 1744248.1 1781834.2 851811.8 978565 1302743.9 1400426.8 1263203.9 1838565.1 1820597.8 2016489.9 1833203.9 1311667.3 1458607 1976698.6 1254383.5 1378707.1 1837412.2 1632621.3 926157.5 1129913.9 3208342.4 784839.6 1698394 1597388.1 3289611 1672399.7 2114062.4 1075082.3 1244954.4 1571001.1 1601921.9 1432715.3 1848819.5 1858056.3 1721472.2 1348181.8 1237277.2 795461.7 1476304.7 1485965.3 1087298.4 1523381.1 2013095.9 1406473.7 1543327.6 928045.2 941342.8 2212324.9 2384219.1 2335416.7 2483469.3 1688495.6 2544912.3 2035191.1 1597293.8 1958184.6 1732095.8 630449.8 1959945.9 1848546.9 504477.2 2043049.4 1255099.2 1171063.6 2318158 519576.6 1368965.2 943221.8 1604065.6 1835131.9 1883908.6 2152910.3 814314.1 2989947.6 1582507 1872744.6 3670927.2 1944327.2 2724123.4 1842937.6 1593243.6 1228645.5 601185.1 1688885.9 633359.7 934904.2 2123975 1430221.1 530739.4 768548.4 1171107.5 1957601.8 1779640.7 1505601.9 1701698.3 1374812.3 1928333 1612827.5 1831490.3 1119774.2 1483676.7 1911348.8 939270.8 1708885.1 1102622.2 1362725.8 1225241.4 1020632.1 1802333.6 1761017.7 1890788.7 1799529.4 1549740.4 1633749.9 834250.8 1461664.7 1143467.4 1910131.3 1541718.3 1490676.7 2256654.8 2090090.8 1713136 1949070.2 1488822.6 2188190.3 2392754.1 1013957.7 1685695.3 552446.6 1070474.1 1300934.2 1886915.1 2134586 1748279.4 1662650.2 1227843.3 1755313.9 2863753.7 1848502.7 1025032.7 205004.7 1291436.2 2088970.2 1662138.2 2166991.4 1108164.6 1013335 852798.7 1872917.8 1320375.9 1431039.5 1895807.6 1616567.4 1225838.1 1792362.5 1582843.2 1882319.8 2351184.4 2109435.3 2316444.6 1727707.5 1433732.3 1332856.6 1093386.4 2253306 1796305.5 2372371 1567429.5 1811902.4 783300.2 920315 1699354 1746814.6 2234186.6 1550053.9 2648240.8 1131923.8 1473238.1 1354792.5 1616397.6 1963929.4 1832776.5 1711046.1 1516934.6 1336960.7 1845769.1 1486862.3 1911394.4 1552339.5 1626070.3 1768215.6 1210902.2 798979 1668651.4 1920617.2 1558827.7 2001626 2780398.4 701470.7 2547148.4 3205078.3 1147693.1 1595750.7 1047722.9 2414281.8 1709095 1053827.1 2008622.4 1877113.5 1392919.9 1644652.6 1829262.6 1634189.2 0 1985738.7 1257999.4 1163582.7 1774408.6 1507790.8 1050229.2 1788859.6 127.0754_190.8 C04592;C12101 Toluene-cis-dihydrodiol;(1S2R)-3-Methylcyclohexa-35-diene-12-diol;1-Cyclohexenecarboxylic acid;Cyclohex-1-enecarboxylic acid;1-Cyclohexene-1-carboxylic acid M+H;M+H Multiple NA;NA 127.0754 190.8 3;3 127.0866_74.7 212002.2 538954.2 146398.5 157289.6 639163.4 394025.5 155466.5 342558.8 794534.4 246599.4 661211 946287.1 124967.9 213590.5 347252.6 576190.7 113527.5 166583.4 253881.8 335141.5 211400.3 140205.5 677234.2 392832.1 144626.1 452914 549844.3 858588.8 163501.8 1151741.9 247688.8 705333.8 525561.3 231240.3 230587.4 397857.5 174673.1 400753.3 375983.1 127881 241245.6 115208 258935.3 661538.9 457232.6 902438.7 465677.7 123785.8 394155.7 142340.6 1042996.2 205122.5 528734.2 364023.5 1005147.8 587124.4 456749.5 119618.6 263196.1 318387 364538.3 66624.2 622997.1 161010 890315.3 99182.2 331566.8 106026.5 549895.8 96955.3 868038.6 531183.8 352676.6 1026535.2 320192.6 388518.7 171139.3 973579.2 180989.7 569412 590353.6 578945.8 472845.5 116279 199844.2 144259.2 365452.8 177163 201317.6 213964.9 353482.3 122238.8 238919.4 473061.7 786651.1 255611.8 918679 691827.8 327731.4 227388.4 491099.5 166448.9 160976.4 640221.9 220992.7 157080.6 299649.4 243327.3 342073.6 625153.2 255012.6 205602.6 811818.7 465000.5 407694 493887.3 159494.1 160786.8 636439.5 518806.7 244005.6 583202.8 218700.7 359175.2 252465 407991.6 283656.2 180622.2 287558.3 117063.9 172301.2 304986.6 206291.5 518699 152826.1 756261.2 131689.9 1142919.2 122069.5 343774.5 179467.2 144334.9 367327 334155.2 184705.1 1074492 723154 272573.6 1126732.9 958866 218316.6 369310.3 222723.8 149963.7 618121.5 462206.2 27105.3 631547.5 228601.6 275016.5 144423.5 215380.7 496755.5 275986.7 151808.1 247314.5 309230.4 293446 536777.2 339944.7 119170.6 356490.9 137256.3 1057707.4 412097.9 393421.9 249195.8 329303.5 245092.8 166355 1202193.4 821317.4 291942.7 462208.1 335657.8 332708.6 475766.6 382715.3 289534.9 347628.4 169394.6 295343.1 236265.3 144996.9 891682.7 446729.8 969557.2 554299.9 199758.6 920457.4 250057.1 1080025.5 88650.2 194956.2 193953.2 762411.4 580236.9 174852.4 323920.7 276428.6 315556.9 503898.2 698715.8 166941.7 504039.2 130511.6 593219.7 425963.3 252766 295898.2 57719.3 516240.8 943932.3 546125.6 176164.9 792047.3 502607.2 182956.5 810251.8 507405.5 286952.6 58398.6 511085.8 479417.3 306940.7 70843.1 212797.6 713258.2 82000.6 140030.2 323452 242359.8 642969.5 888187.7 220345.2 276568.6 334684.3 127.0866_74.7 C00084;C06548;C10926;C18432 Acetaldehyde;Ethanal;Ethylene oxide;Hexazinone;Isouron M+2ACN+H;M+2ACN+H;M+2H;M+ACN+2H Multiple IKHGUXGNUITLKF-UHFFFAOYSA-N;InChIKey=IAYPIBMASNFSPL-UHFFFAOYSA-N;NA;NA 127.0866 74.7 4;4;4;4 127.1118_108.2 3099760.2 675363.3 911811 656953.1 1612492.2 2087573.5 748175.7 1326578.8 1291568.3 1432325.5 1362894.4 870326 1288329.9 1275383 1109250.6 1296003.2 1379615 1261618.1 1082057.3 880395.2 1131395.1 838433.6 1244930.3 1621681.7 1044757.5 936741.6 896977.7 498698.2 1120741.1 959918.2 1081579.1 1105947.4 1045085.3 768075 1343745.5 1777769.8 1358150.2 1680944.8 1984529 1824670.1 2468197.2 2300273.9 1728640.9 1538489.2 1882454.3 1290783.3 804634.8 1555032.9 1739548.6 1535857.3 803223.9 220203.2 1624668.2 1372715.7 746751.2 1545457.7 942849.3 714494.6 886237.3 1397177.5 901681.6 1379800.1 661943.4 1691696.2 1226284.3 906211.6 1480735.2 1450728.7 1555099.5 664623.9 1568947.2 1661433.8 1329931 2727147.6 1513312.7 2352531.7 1947800.8 1341258.4 1776379 875715.9 1164337.2 1548319.2 1593645.3 1486996.9 1432934.8 1128061.6 1012489.5 1162806.7 1932600.2 1759000.2 1363642.5 1280272.5 1050844.7 1835177 1140680.4 869838.9 899312.6 513543.4 450350.7 746503.1 1194703.4 443760.2 1057773.9 1788201 1720069.5 1619364.3 1430844.2 1674189.4 1456988.8 1246842.8 1396703.6 1410691.3 585837.8 1467183 1109216.8 1768318.4 1326523.2 1885323.4 1796854.4 1403571.8 986009.9 1135673.1 1406745 484198.9 479429.2 1354376.2 1402914.1 1320044 1331169.8 1569439.6 1395916.6 1916737.5 779526.4 1037116 930894.5 1214141.2 2116371.1 745370.9 1183532.8 1639303.5 830957.1 391376.6 1286013.1 1424526.6 1604523.9 1290014.2 1907258.9 717460.8 0 252134.8 355110.1 500624.3 1583828.7 853756.6 833777.6 932922.9 679596.1 1083454.4 493667.2 1020340.2 1479093.7 1567383.9 1277184.7 1369872.7 1140897.8 1342620.7 590449.1 1037006.8 1398105.4 1238147.4 1360180.4 962409.9 1428434.1 695659.6 883051.8 2055698.7 1684466.5 1582112.4 2040911 1478893.8 2099261 1639270.1 2173227.6 1677828.5 1296159.6 1604139.6 1330327.3 1922504.2 1781755.2 1745943.9 2106342.2 1052448.4 1026489.9 767997.8 1725816.8 949734.9 2049181.2 789044.6 1365285.5 1300737.1 232356.2 805776.7 700016.2 1422068.2 1114992.6 1358694.6 1469237.9 967745.7 1679601.3 1327838.9 1960216 1445841.8 2060264 2587612.1 1688744.9 2254506.8 1711796.9 1841749.6 1558475.9 926992.9 1343753.3 1348021.9 287136.6 774933.5 1001425.9 1355224.3 1051315.2 1590591.3 551517 1421363.4 1641534.6 1434522.7 840426.8 1643578.6 808266.3 824612.5 1336415.5 1324269.8 995323.3 1208950.5 1215132.6 1399698.5 1913276.2 1434001.5 937217.8 1568295.6 2513442.4 127.1118_108.2 C07287 Sulcatone;Methylheptenone;6-Methylhept-5-en-2-one;6-Methyl-5-hepten-2-one M+H Multiple InChIKey=UHEPJGULSIKKTP-UHFFFAOYSA-N 127.1118 108.2 3 127.1118_19.1 3188330.8 1318887.3 2596442 3411726.8 1615309.8 815595.5 1292655.9 896352.2 1162317.1 1413614.2 1313230.4 1113176 898960.7 745716.9 842621.9 962673.1 928500.9 992167.1 776067.5 733008.8 677924.4 1068229.9 885120.4 1634841.5 1684253.6 3154765.5 5074443.1 744794.4 646362.7 926005.5 1482897.9 964299.6 1016522.6 846198.7 768867.4 724275.1 1949612.1 2245477.9 2829706.8 1885540 5722207.2 1368933.5 1590484.7 2521703.9 2010607.7 1753057.1 625794.1 2601033.3 3031563.7 3850572.2 701960.7 838618.3 4285074.9 5535418.1 997218.3 1233316.3 1171605 530226.6 776905.8 737008 930099.1 2503108.6 1095806.6 1186142.7 1211411.2 1706145.1 737087.3 1356448 871848.9 2368638.4 2486724.9 1423554.5 1430848.9 1300262.1 2345270.3 2274930.5 1420447.1 1272504.5 1161856.5 860165.8 1125415.7 997779.9 881587.1 1095602.6 2861974.3 1054427.1 750395.4 1355243.8 1789017.2 1238161.8 776307.7 1118867.9 1091188.9 1161858.5 1085262.3 949745.4 1013564.7 3817078.6 5126441.7 1230925.7 1069162.7 5046660.9 3966221.3 2448968.8 1512984.1 1641776 1603363.3 757610 1640024.6 734671.9 797803.6 1117854 1419157 1506677 843621.8 810592.9 825094 770592 1637060 1684984.4 580418.3 1192443.3 2688284.6 2617958.4 772933.2 2238714.5 540086 2566928 701031.3 2211047.2 1079939 1339431.3 4306358.8 810564.5 681735.1 1154215.7 1955684.1 611553 3788156.8 968329.7 708134.9 555875.3 973368.4 4295318.3 895641.2 2035323 3403198.2 3123133.3 626741.1 907355.9 3872863.9 2669234.3 564845.4 651053.7 619755.5 2484364.9 2263569.6 727026 413489.5 648093 2387362.6 631798.1 813556.8 749480.6 726461.5 428750.2 1363654 504683.1 3916534.2 2386187.8 2364904.4 842289.5 720535.7 4034981.7 2250302.8 3529314.3 1046747.7 759989.5 2049677.4 1146720.6 4037650 1056234.7 2199801.9 2938425.6 1077959.8 840819.6 853659.7 1250341.9 458123.9 2427983.8 1980945.7 2789142.5 612422.6 640359.4 2265093.7 1257318.7 3273818.1 3986389.9 743720.7 1034798.4 3861994.6 4369626.5 533240.9 496545.2 722357.8 1102343 1663859.1 845047.6 960454.4 1281316.5 2068220 1855075.7 1173399.9 2843163.9 1377848.1 2014253 1342709.4 1444665.7 3241781 1216526.5 879787.1 643942.7 3003218.1 3547251 758457.4 178007.3 2347623.6 883472.6 999356 808287.6 607648.8 692841.8 614104.2 649315.1 1015289.7 439452 765776.3 1724894.5 992515.9 2868429.9 1345002.4 2606340.6 1427527.7 3467145.4 4697913.6 1950253.5 1465295.9 127.1118_19.1 C07287 Sulcatone;Methylheptenone;6-Methylhept-5-en-2-one;6-Methyl-5-hepten-2-one M+H Multiple InChIKey=UHEPJGULSIKKTP-UHFFFAOYSA-N 127.1118 19.1 3 127.1598_41.4 720578.5 0 4328556.4 4678799.2 3404443.6 10315519.2 2290371.4 10371213.2 9998943.2 6999870.1 2364739 1638199.1 7792785.2 12367932.5 952873.5 4251359.3 19964284.6 2677451.3 3260123.8 3115986.3 4642047.7 3293104.6 1812566.4 1586136 1984360 0 0 0 4991454.3 3090211.9 5248250.2 2193156.9 4166623.8 7232523.6 4667726.3 1750910.5 3790072 1352093.7 1879882.6 7418413.3 2034728.2 1563115.6 4811763.3 1637853.9 1855258.1 3384088.3 4790592.3 1828652 0 0 0 0 0 4571898.9 12085076.5 1175274.7 836782.7 12849741.4 4519117.2 3543702.5 3854718.3 189042.8 2454342.8 10763064 5564742.5 1710130.7 5974764.1 1257565.9 5773426.6 402872.2 0 2935120 2099861.3 5972289.6 0 11677926.1 7784518.8 5416734.9 3997575.8 8996434.3 2026836.1 582766.6 10508744.3 6572995.4 5178702.7 911821.5 944818.9 3741347.8 14450494.5 3220834.9 3593293.5 4167261.9 2170205.1 4628690.3 1019876.7 1711389.1 729827.3 0 0 0 6542551.3 5013002.7 0 2226432.5 2379517.8 2503253.1 1153326.2 1654794.5 1863636.7 7453975.4 14891986 8698714.1 6380978.6 5547124.5 6861010.6 1916420 8452675.6 1849550.6 3219539.2 1752727 3461635.9 2332626.4 2406215 5568792.8 1570108.1 4958883.8 0 1660493 4398331.6 4239246.3 1274282.5 1706715.1 833098.1 6697360.6 2472759.1 2090453.2 3669432 20243852.9 3168194.5 1829822 3054082 4032258.6 7231578.2 1670097.4 3832522 9693669.1 0 0 0 11886007.8 0 0 1369625 3725600.5 0 4267374.7 1522924.1 6860646.2 1140298 9043509.9 1054661.2 5045245.8 2896333.6 1701335.5 1204481 0 3990640.2 3788825.2 0 4853454.3 2598605 10390631.8 804020.8 0 0 2607425.7 1328284.8 3979356.2 1383263.5 16871779.6 0 9926725.8 2577713 2109191.1 8280548.7 2904230 9318680.7 1066326.8 2607352.1 5720844.1 1942207.5 4154271.3 3184546.5 980453 1918022.2 5222980.3 0 0 0 0 1521468.9 0 1026342.4 5576212.5 10591617.2 4974169.2 4694565.7 8640046.6 10049471.5 5687774 957639 6105989.7 0 2756123.1 4909350 2589017.1 1014390.8 2948683.1 1908428.8 9848900 820216 10270985.1 5152233.7 0 1031122.1 478171.6 885627.4 15042939.3 10717043.8 6657295 3553711.7 2866787 1031181.7 4449564.8 0 3532695.5 5596074.3 1253124 9847976.4 0 9003464 4320013.2 1146520.2 3860423.1 0 0 899183.8 127.1598_41.4 - - - - - 127.1598 41.4 4 127.2729_40.4 1415560.9 4164025.4 1771727.1 2301589.5 4708297.1 0 1505982.1 9432252.6 1422086.1 5478649.3 10971479.9 9876827.8 1095318.8 8247702.1 1046427.6 1366762.4 4374136.4 1119480.9 4303062.2 7613543 2553144.2 2598622.5 3814013.8 5173299.9 5785477.2 3349437.2 1562015.3 1605396 16410023.2 2705789.7 2232504.5 1256564.3 0 2348782.7 1231255 9564197.9 1012732.8 907289.1 1221170.4 1020051.6 6838294.5 3819140 2492748 1395336.4 2599779.9 0 1540152.3 1544076.4 2061479.5 1671357 4334575 8682758.6 1041010.6 1793785.2 8391646.1 583593.2 2702690.7 0 11005678 1823370.1 10307572.9 0 6750383.4 3170914.7 218160.9 3200590.2 322005.6 1173050 0 0 0 3153836 6822720.3 650534.4 1198465.1 1682669 0 9353850.3 3212310 9503402.5 735255.6 0 1055630.1 4173346.1 5511699.3 266782.2 7806291.9 617139.4 0 5337090.2 3899425.9 711083.1 1624125.8 921983.2 0 2085809.3 5438030.6 1759357.4 6878462.2 1088147.8 1045202.7 1588596.8 713497.2 0 1102838 3582287.2 2613478.5 4157512.9 193331.8 5938046.8 0 8879638.5 0 4472027.1 0 4371652.2 0 8598403.4 4070270.3 1101152.3 769892.5 0 1972367.9 2010680.3 8280358 618062.5 0 4956262.1 4907727.5 9138109.8 283780.8 6608319.3 0 2067053.3 4382238.2 7547912.9 2287736.7 0 12986566.7 3170228.2 6412914.6 3595477.2 6068786 3448213.8 1059205.5 489026.1 1410204.1 1751446.3 410492.6 1064760.5 1250664.9 1315320.1 3775707.8 515484.1 0 9823440 2108159.4 1693466.1 2177786.7 492886.7 7858790.6 1114410 6603841 5704485.5 2552072.6 0 0 3116520.8 2219240.1 760264.6 0 7153230.5 0 1164125.4 1725946.7 7544648.3 2820948.4 2515180.2 2006191.2 0 7751244.6 0 2457121.9 2881724.6 1594562 0 0 2703542.8 2447940.4 5970483.3 14473707 1731509.3 5213198 2737185.5 12709469.2 3451430 1935880.4 2532726.6 1461489.2 9099126 1628752.3 1243818.7 1796005.4 0 0 10129965.3 0 5585436.5 0 2503404.4 2490889.5 3843414.5 0 963368.8 3887700.4 2748633.8 0 549181.8 675880.7 0 916177.7 0 2005278.1 1282750.3 0 0 587586.5 3987885 1228465.2 702995.5 2423019.5 3399381.2 5227208 5892883.9 0 9560667.3 12721751.4 3038395.8 0 0 11338207.8 2378952.7 739962.7 1589159.4 5091569.2 1368638.5 4497123.4 127.2729_40.4 - - - - - 127.2729 40.4 4 127.397_47.8 632974 4047985.7 484301.8 829219.2 3059182.5 2338855.5 1351136.9 294236.2 2901811.1 390485.7 1866844 2724236.5 1211897.1 3109422.8 416792 1240885.1 3069803.4 5029080.2 2075383.2 693085.5 1058805 493252.1 1179756 2253246.4 793601.5 1501924 1176818.2 2632063.8 392417.4 2184578.7 2835746 927385.1 3495225.1 199950.9 451801.6 1875251.9 3337986.5 480641.3 2549972 7512198.3 242378.2 1483003.8 3685650.6 7104544.8 435324.1 774589.5 0 3772331 1130857.9 1022302 4126175.7 3068915.2 1611038.9 2006064.6 0 1016893 1103121.2 724991.3 811996.4 671724.1 2309316.9 2484455.8 1803527.9 6250040.9 782529.3 1244658.7 1917197.5 1499243.2 1089676.9 2996615.2 6959055.9 1449271.7 671973.8 4047384.6 1348482.1 1432905.6 818614.7 2213286.8 717724.4 1841491.3 1130598.7 4873600.2 931591.2 1595223.8 7357991.9 2087433.9 626976.3 1500714.4 745553.9 6418449.3 783467.7 1097790.2 733111.6 3306911.8 841427.6 751907.3 1706411.6 980915.7 1049999.4 2410346.9 3439666.7 1183986.4 1525147.3 407215.3 1170819.1 4102740.5 0 331178.5 6481077.2 2373607.8 6884626.7 2265741.2 378333 809933 2392414.6 1785254.7 1907037.2 6633060.1 1667472.5 4968316.6 892694.1 1295899.4 458111.1 1578824.8 426584.5 411442.5 1299160.9 1476294.4 3314973.6 799974 2108509.7 3263130.3 738534.2 2651531.3 1615910.6 2128520 1917966.6 0 535542 0 918067.6 2039894.2 568366.6 574376.9 1573436.5 1916604.5 1149169 1981564.1 4916157.1 3902390.6 1465035.4 322560 6767830.9 1474357.3 1864566.3 2706365 943137.7 2201211.5 797678.8 1172257.2 4861591.1 549322.3 248834.6 2107458.8 2487807.8 2570269.2 1759320.2 3119517.1 2363875 1471385.6 1980246.4 1234360.9 2357165.8 1441182.2 1041402.4 0 412953.2 2481021.8 3691774.7 1274459.5 331727.5 962191.2 1932534.1 2368165.5 1997943.1 1984279.5 102010.5 454871.1 123252.5 2755902.4 2344509.3 1046415.6 298848.7 8562921.2 197517.1 2837923.7 1449474.1 1940430.7 3697212.2 6603720.7 1515368.7 1574373.2 3478236.9 3901547.3 1450162.8 535838 3736291.7 1640598.1 546325.9 2871435.5 4831546.5 1351785.2 3092685.3 763282.7 2667750.9 1092167.9 276246.4 204002.4 139255 1199890.4 435079.8 2948470.5 1968343.5 1663632.8 956699.6 1432778.8 1273809.6 3978235 71613.6 1120424 2273297.5 3661260.8 362162.2 825512.1 0 0 585484.8 715993 2055690.7 1670483.8 3333179.4 731283.7 4821545.3 927510.7 2052436 4199115 2407660.3 127.397_47.8 - - - - - 127.397 47.8 4 127.5147_40 2225540.1 1906052.5 1993064.2 2065547.7 1036902.5 1755667.7 1137943.3 1667240.4 0 4401462.4 2751642.9 4345218.4 1066689.3 15765726 2676039.6 1471609.3 1302195.9 1979597.5 9310841.5 6601579.9 0 13045870 1124380.3 1036490.7 3544131.9 2136608.8 2434460.9 6662121.3 852786.3 5925509.7 1066586.1 3541863.9 6524577.7 1550456.7 8994497.4 2392271 1208823.6 6266485.8 5286066.3 2926711.1 982492.4 1178368.5 2879407.3 19181059.9 934849.4 0 1474559.4 3421543.4 2006725.9 1973400.3 2122106.3 2667936 2739055.7 3442888.4 4568545.7 1338700.4 7791240.1 877399.6 457909.2 9361377.1 8880008.2 1861898.2 4617460.1 5689971 854983.8 2352668.5 759156.1 755535.4 3060265.8 647519.4 0 7964942.5 5103234.6 0 2592109.8 3063823.8 759759 367598 900610.8 1823605.6 720263.9 588084.6 1912088.9 2810492.6 9135787.2 5107051.2 2826754.7 764268.3 11127185.4 711057.4 530835 8023776.6 309791.6 564163 0 17763387.6 2745298.2 2099023.5 3446261.6 3072527.9 2200865.3 2917511.8 2313413.4 3452111.4 3208744.7 0 2354159.6 1253854.1 2638091.1 1743927.1 2495441.7 8839694.5 748134.1 880450.8 6173348.5 2325808.6 776584.3 6300076.7 8693808.7 2766566.6 1562073.5 21857716.6 2655455.7 2305921.7 9627933 1654412.9 0 954975.6 3483035 1439042 907240.1 5863684.6 4791634.7 13030175.4 895353.3 1231586.6 1133464.3 0 892855.6 1110604.1 3297298.1 3051973.4 1159997.2 949382 8049075.6 1712923.1 2631598.8 2785342.6 4301434.9 1787509.3 1900689.5 1898034.5 6381881.7 2236071.3 4838316.4 301856.9 7338158.7 3162396.3 224872 483709.1 8779083.2 1636322.1 8048143 2573183.4 233677.5 0 3116396.1 7043061.7 0 2442338.9 0 79602.1 0 2276070.2 1563821.4 2749116.3 338771.8 3758596.5 2753857.6 3158297.5 5538560.3 0 236356.2 9098573.4 3578649.2 13796216.7 4073496.9 0 741869.3 4170419.6 5941569 125728.8 16948239.2 597721.8 13332577.2 434601.4 1873984 2017042.5 2474004.6 783605.2 1311930.2 1493706.8 0 10476092.7 1789844 0 8071697 2490853.9 11197813.3 0 1106063.5 0 0 0 6634095.3 0 5659105.9 8690457 4877293 8402586.4 0 3582906.4 2234777.2 1648645.4 0 0 6191751.2 4808427.8 2376348.6 0 1919316.5 8339074.7 1723546.6 4368229.3 0 7852506.7 10529137.6 7553792.9 1206356.9 0 0 6223727 2135225.9 1298415.7 1483177.4 790057.6 8886579.3 127.5147_40 C19273 N-4-(5-Nitro-2-furyl)-2-thiazolylacetamide;Furothiazole M+2H Unique NA 127.5147 40 4 127.5443_276.2 1929146.3 1365579.4 1204214.6 1595064.2 1522478.9 1773592.5 1592214.2 831225.9 1533000.6 1704430.9 1231836.8 1102659.8 1034095.6 1124704.6 1064864.8 1291912.8 1242714.1 1380052.5 1151010.8 562220.2 1388090.3 1423579.1 869451.7 1737626.7 679536.5 754923.7 1296068.7 2169671.9 2283479.3 1846941.1 1127198.8 1129726.1 1160093.8 1113474.4 2227766.6 1342212.1 1500634.2 1138125.2 1117865 1242557 2135858.1 2345075.5 1984373.8 1480544.5 1023782.9 799710.1 311883 895703.7 931087.8 1781680.3 902804.2 1895694.5 1383016.8 1413141.1 1883822.4 1566598.7 888129.2 932272.1 785052.4 1856382.5 1811239.3 1562977.5 1922072.8 872121.5 1531184.4 1285202.4 1261467 1655414.4 1222489.2 436615.5 1945145.9 840680.7 1747782.9 1453695.3 1159569.1 1321200.8 1392176.2 1249882.7 1251197.1 1413084.9 1627411.6 616762.8 1495176.9 752238.8 2512312.5 1036916.2 2109038.7 1500030.2 934036.8 498121 905694.7 932709.8 2017311.9 1619902.5 1338306 1676370.9 745352.6 1352990.1 966491.9 1078658 2057331.9 636049.4 1205824 2659099.1 1904526.5 982145.7 1736073.7 1588795.9 1275822.1 1253128.4 869344.3 1710487.1 1010708.2 1133405.4 1423420.7 1242710.7 2184227.9 1769569.8 1172683.7 1202394.7 810869 1138678.2 1844479.5 873029 334605.7 1268658.2 2048433.7 1344475.2 1093552.9 983446.8 1306756 1199048.3 1258487.5 1917548.1 224884.7 883301.8 1354644.6 1619908 1150952.9 1170672.7 1430049.2 1243616 1065512.3 1198779.8 1354600.8 1946304 1237658.5 1486183.7 1479168.1 1461304.4 897202.6 1314346.9 1132088.2 1713465.8 1741612.6 1407310.1 1372859.8 2005809.2 1232441.1 2624614.6 1888605.5 1247566.1 1402680 1524478.1 1189845.3 1040775.3 1560284.9 1553447.5 1450321 2135355.3 1027709.4 1078948.8 780584.9 1583576.7 1082262.9 805188.7 1477001.6 1256915.7 2034303.7 1073984.7 473982.7 1906175.7 1488231.9 1239529.4 760180.4 1241099.7 1504159.1 753149.8 535150.1 692143.3 1440788.5 437267 1421761.1 1765129 1390512.7 1565793.9 467038.2 1684248.2 1192093.6 939244.5 1500235.7 514028.7 1604807.3 984088.2 1478742.3 1443189.7 1150281 1112587.4 319604.7 1692502.8 1049598.2 1569427.7 1714633.7 873174.8 1101394.7 1301987.5 334154.6 1223292.3 1543044.4 954978.2 1700456 1010019.2 458962 1366832.5 1449221.5 2254592.3 1188706.5 1050698.7 1315888.2 1476967.5 1435013.6 1450008.5 1746856.4 1087565.2 2091164.7 1526837.7 1483168 2044181.3 1682037.1 1276282.1 1430845.8 1987827.7 1961926 729298.9 784257.2 1545296.8 2158610.6 127.5443_276.2 C14264;C14620;C14920 2-(4-Hydroxybenzyl)isoindole-13-dione;2-Acetamido-6H-dibenzobdpyran-6-one;N-(6-Oxo-6H-dibenzobdpyran-3-yl)acetamide M+2H;M+2H;M+2H Multiple NA;NA;NA 127.5443 276.2 4;4;4 127.9823_117.8 3045077.4 11628979.1 11284720.7 13462777.7 7637015.2 7580190.8 7054260.1 6488402.8 7075700.1 6961856.4 7427508 7081721.9 6713851.7 7387280.1 6059513 6508267.8 6196489.1 6488768.8 5918119.6 7850396.2 7866519.3 7131187.3 6528068.2 6475806.7 6249356.1 13768116 12673400 7554273.6 5815530.4 5121511.1 7514221.1 7918945.3 7180856.3 6364213.4 6379166.5 6395580.6 7704152.7 6567484.4 7186810.7 5476947.9 5657299.9 7993004.7 2830493.3 5901883.5 6759130 6451435.3 7687916.7 6609396.5 10575309.7 9928632.9 17227465.1 16476667.3 15465633.8 17036153.4 6351168.6 6770371.5 5226112.5 6680087.5 6926372.1 6484766.5 6243825.8 6081656.9 6548935.3 6652867 6415533.9 6447607.1 5962557.9 6039199.1 7156226.5 7552401.5 6916327.8 6644401.1 6049198.9 6809001.4 12100683.1 12480657.8 6128255.3 6876970.2 6789985 6665510.5 6414697.6 6402236.1 6440034.4 6553746.8 6165376.3 6874519.3 6853296.1 6460128.6 6984452.5 6647151.9 6690062.3 6960031.8 7132350.4 5864603.2 6517634.2 6722395.4 6279933.9 10996058 10726997.3 12314593 14945798.6 11317164.1 10983099.5 5909945.6 5621075.2 5473877.8 6946332.9 6786452.6 7111945.3 6991996.7 6879657.4 6544154.9 6780608.2 7385249.4 5703665 5730236.4 6961489.3 7001399.9 6436735.3 6377558.9 6826729.1 7672602.7 7598164.4 11716645.1 7009475.3 6562124.9 6749708.3 7444696.6 6648244 8146467.5 7301088.3 5696292 7151591.1 6801775.9 7049260.7 5749552.8 6480127 7453002.3 6555525.4 5127505.5 5965061.7 6467394.2 7690773.5 6916625.4 7035393.4 6768142.9 14236642.3 12707222.6 19180181.4 8812163.4 14792344.3 9122275.2 6270574.4 7534753.9 6003519.4 6655183.2 6132867.9 7543447.8 4332856.2 6196455.6 7242261.3 7895976.7 6051977.6 7436121.9 6938448.7 7640189.4 6521534.7 5815776 6808196.8 6636129.3 7995403.3 7324027 6518626.3 16944984.7 8586821.8 8057191.3 7591191.3 8042275.3 6945535.4 6838051.2 6490849.6 8058204.5 6231790.9 7077166 6433566.4 6940401.9 6300691.1 7225641.6 5398934.7 6548499.8 5953616.4 5852076 7280280.2 7448273 6352603.3 5771169.5 12306151.3 8905849.3 16593375.4 17267087.7 12660760.6 10854581.8 7320874.4 5686705.2 7731477.9 8192895.1 6599302.3 4643795.1 4837805.5 4800733.2 6435891.8 7260058.9 4997466.8 6294646 6309410.5 7093196.9 6597876.8 7647134.1 8173466.5 6923903.8 6575736.9 6893910.3 15941905.9 14067526 6002885.8 6971068.5 7206009.7 6423780 6526008.8 5956664 6752582.2 6344039.6 6584451.8 7173164 5823187.2 7009894.5 6587816.4 7686572.6 6709011.8 6721102.2 6388918.6 6223159.2 7180918.8 8999524.8 8266754.8 11743263.2 7520089.2 127.9823_117.8 - - - - - 127.9823 117.8 4 127.9823_293 1406906.5 1764996 1686554.6 2065853 1618111.4 1901128.7 1908643.4 2051447 1219251.8 2013969.5 1352880.1 1928497.5 2064039.4 1726397.5 2091141.9 1949291 1939273.9 2140946.1 1970036.2 2072537.4 2197775.3 1536131.7 2109066.7 2121915.6 1909556.5 2204538.4 2309063.1 2054478.6 1386657 2275877.9 2083342.6 1925026.3 2319729.6 2056850.9 1676148.4 1690127.3 2172899.2 2408131.1 1688575.5 2015593.8 1707449.6 2432740.3 1664799.2 1199372 2126307.3 2185403 2271813 2012424.9 2828255.7 2247548.4 2119380.9 2097480.5 2523251.1 2174344 1916003.8 2142982.1 2012645.7 1307883.7 2050479.4 2368967.3 2645973.7 2219524.6 1979432 2036639.3 1545738.1 2038869.7 1944145 1663245.8 2360519.9 2157046.8 1565589.4 2138883.8 1906114.6 1828826.5 1760600.7 2396932.2 1749346.5 2160842.9 1728103.7 1699069.9 2736966.6 1589953.2 1826307.7 2067060.2 1817790.8 1915017.9 2215650.9 1914213.2 2411505.9 2203799.1 2081624.8 2509212.9 1555316.8 2060826.5 1403483.6 1562409.6 2011715.8 1970154.1 1878578.4 1648295.5 2183365.5 1636683.9 1409072.7 1708786.1 1566799.9 1626590.9 1746008.6 2021017.4 1487909.1 2104312.7 1534591.9 2059436.6 2076085.1 2045259.3 1986098.3 2328722.7 2368059.7 2161722.9 2036404.9 2029716.1 2084212.6 1822715.2 1938465.1 2291976.8 1807617.4 2198701.3 2470244.1 2240267.6 1818242 2766850.7 2160443.7 1940130.2 1997529.3 1610444.3 1944397.2 2206458.8 2127475.1 2464075.3 2532324.8 2138721.4 1774421 2284722.9 1926137.2 1216098.2 2310265.2 2108168.8 1455435.1 1647554.2 2287654.2 2798925 2151576 2168058.5 2091319 2199917.5 2055493.1 2687937.4 2294631.8 2015655.9 1791573.4 2385143.1 1957556.8 1769073.3 2085733 2504257.8 2156562.7 2064321.1 1990738.6 2197054.3 2338133.6 1477808.4 2080240.1 1667551.1 2167072.3 2329306.7 1832405.6 1470809.1 1791302.9 1743029.8 1884399.6 1982701.3 1980273.4 1973128.8 1907577.3 1630465.2 1947142.5 1791775.9 1424603.6 2113083 2144635 1993183.9 1717886 1584480.7 2113829.1 1991247.8 2250053.2 1922892.2 1985004.4 1204111.5 1395672.5 1672570.2 2196671.6 2236375.7 2110144 1992175.7 2375719 2107783 2389693 2069051.9 2234543.7 2214826.5 1965608.3 1705756.1 1637006.6 1983703.2 2242251.7 2320542.6 1929773.9 1584621.7 2244618.9 1896057.4 1999768.4 1483652.1 1291336.7 1857475.7 1521310.1 1694969 2299916.8 1895197.3 2170777.2 1764428 1505048.4 1886529.5 2315576.4 1871190.1 1948790.9 2180791.8 2015854.2 2572936.5 2279173 1807588.9 2287394.4 1636497.4 1463905.8 1290525.2 1742340.4 1556708.7 2030841.3 127.9823_293 - - - - - 127.9823 293 4 127.9905_118.3 4768331.7 7508984.8 7019891.2 6790666.3 4359177.9 3904109.6 3884241.4 4198760.7 4835544.2 4263818.9 3743342 4203225.3 4170137.2 3535406.9 4522393.4 3619498.7 4199472.1 4013428.2 4056456.3 4095031.1 3807701.5 3826484.6 3902506.1 4317840.3 3864252.8 8320365.7 8164167.5 3819556.9 4491857.1 3526635.8 3552296.9 3697737.8 4820807.4 4175543.5 4166929.3 4514732.1 4516823.1 4276495.6 4548992.7 3172312.9 3665801.1 3786495.7 3714267.9 3030987.7 3077033.4 4349992.7 3666006.7 3995040 5458794.8 7110410.1 10400052.1 9482752 8512420.2 8918853.3 3701028.9 3942990 3932231.4 3762771.1 4107149.4 3795086.5 4361871.7 3875225.4 3977417.4 4126737.7 3984565.6 4017484.2 4379576.7 3794123.5 3962336.1 4235264.6 3550206.4 3926990.6 3853974.8 3923379.4 8508059.6 7825600.4 3859614 3967235 3945255.9 3861243 3916129.4 4001985.3 3879230.6 3890999.8 3853147.8 3842958.6 4252638 3978275.5 3935957.7 4076786 3887906.6 4234211.4 4174569.2 4056545.2 4419672.3 3966592.8 4049624.7 6088032.9 6101941.5 8589562.6 6376547.5 7494800.3 7178920.9 3501852 3854427.8 3143528 3359305.1 3868895.2 4058045.9 4294877.3 3907992.6 3653153.7 3968576.1 4088512.7 4346175.8 3935159 4232239.2 4119730.8 4167305.3 4120734 4497637.7 4218645.5 4161866.1 7213953.6 5175160.5 4141916.6 4254382.1 4365185.1 3741482.1 4168601.8 3936769.5 4290433.6 3863365.5 3767255.2 4175256 4175686.3 4503323.4 3845685.1 4227350.7 3958645.5 4586247.6 4065864.4 4375483.9 3722774 4713969.9 3857267.4 6565794.1 9720894.5 11122798.5 8134304.1 8687979 4248321 3693445.5 4449489.9 3812764.8 4411458.4 3656898.8 4619157 3799985.4 3503540.6 4262250 3835353.2 4989877.6 4490081.7 3295955.3 4457283.8 3674176.9 3683778.7 4557578.4 4355887.4 3891727.5 4784536.1 3893774.9 9101198.8 5864816.2 5097168.4 3841865.6 4169876 4094897.7 3896642.8 5464371.5 3450279.7 4588897.1 3790822.6 4396223.3 4162725.2 4583505.4 3889733.2 3783764 3665571.5 4054707.8 3898843.9 4454702.3 3975150.2 3551991.8 4056607.4 6468367.3 5057556.9 10199333.4 9986084.1 7589745.9 7119286.7 4135683.8 3629731.3 3857503.7 4260502.8 4154424.5 3911858.7 2934734.2 3899749.3 3394622.5 4006827.8 3454681.2 3140751.6 4570687.9 4080241.6 3881834.3 4232825 3780804.6 4029911.7 4309167.2 4091859.3 9319228.3 8398742.5 3460491 3927647.4 4290460.8 3870445.3 4497494 4363188.6 4337337.4 3904054.6 3988015.7 5526431.5 3962666.9 4927493.4 4302369.8 4139341.3 3752820.2 4195427.2 4271122.3 3582508.8 4013267.5 5238874.5 5343328.8 6266761 3621135.9 127.9905_118.3 C18858 Fluroxypyr M+2H Unique NA 127.9905 118.3 4 128.0185_80 7931958.9 32361386 20824412.8 20056724.6 12122078.9 9366116.7 13057945.7 12707838.2 12728677.1 18020375.4 10972751.4 10206505.1 11580956.6 7995048.4 10393457.9 9411137.2 7963621 13307517.1 10996184.6 14220529.2 11667873.3 7387821 8279432 10010647.3 8434116.7 26259668.8 17116840.5 8042875.7 9552271 6260499.5 10653500.7 7122528 11444721.7 10838218.4 12854319.3 11107782.8 10207133.8 7376114.4 12815213.6 12783648 10612654.5 8315072.3 10208237.6 12055015.4 22183715.4 14273505.5 17204240.8 12545630.2 17275513.9 15937190.5 45895621.1 36858381.6 35506648.2 29628816.9 9707047.9 8974399.2 11597996.5 12398424.3 8539776.5 10283265.2 9585674.9 9169716.1 11604815.7 9967991.6 11668181.8 11872983.2 9897344.1 9881172.9 10540511.3 12284000.1 8831722.7 9068026.4 10261117.4 11668742.3 30189029.3 29515904.2 9820361.7 12339864 11531238.2 11887185.7 10324986.7 13520012.7 14073528.7 13024375.6 9289544.7 10961025 12001917.6 12075874.2 11528809.5 8708399.8 10077717 9502628.2 8459290.8 9296469.4 13567626 11487620.6 12709946 18338794.3 19663256.3 32567098.3 38852233.3 23485019.9 22707447.1 9957806.7 14482902.2 13167078.5 10523825.3 13141148 7734567.2 10145503.7 11391917.1 14110226 12742131.9 6857023.1 11971663.6 13175660.7 10422896.3 8684268.8 11692996.5 10385291.8 10342097.9 10651589.5 10886195 20710530.3 12616530.1 12374268.7 11837338 10193726.5 10765209.9 12089875.9 9611283.7 10815745.4 10979900.3 11861715.8 9618793.6 9576465.7 9268409.5 13140134.2 10969925.8 10411888.4 10059630.4 13833877.1 12174157.4 9305426 11110220.7 13227533.1 28211630.2 27095909.8 43532432.7 31570227 25505138.7 2940825.4 5640117.6 7944014 5043428 6540553.3 6102392.8 10787354.4 7327984.3 9695761.1 10090529.4 12592429 6144623.4 9032537.7 8611320.9 14292769.1 9318893.8 14848872.8 11247557.7 9237080.3 11221001.3 12278539.5 10801784.5 30276763.7 5897710.7 10060176.2 11769070.5 14802887.6 13744038.8 16436097 13762877.9 11660158.9 13020899.5 12941064.9 17712383.6 13233582.7 14952062.9 9193221.7 15610691.9 11979958.8 15757217.5 13403026.2 13256869.7 21135801.2 12190890.3 13528611.6 20499857.1 10906419.5 36899407.4 41032090.1 20271487.9 20568877.4 12696600.7 6436325.6 12090799.5 13843044.6 9296035.5 9707213 13204659.9 7978228.4 12726487.1 11071005.7 6501916.8 12697059.3 12855521.9 10834327.3 10519976.9 13614049.2 10803455.5 10960483.9 13168038.4 14183973.4 32641526.2 30466519.9 11472126.4 15848656.1 8327968.4 12222363.7 9873378.3 16197034.9 12001346.3 14640609.6 10239151.6 10956713.5 3199055 9640123.2 13473451 15922583.1 9480450.9 8471918.9 9933636.1 8931078.2 13628301.2 12110919.3 11122000.6 22364590.7 8537285.3 128.0185_80 C05239;C06809;C12876 5-Aminoimidazole;Aminoimidazole;4-Aminoimidazole;Acetylcysteine;N-Acetyl-L-cysteine;Tiopronin M+2Na-H;M+H-2H2O;M+H-2H2O Multiple InChIKey=QRZMXADUXZADTF-UHFFFAOYSA-N;InChIKey=PWKSKIMOESPYIA-BYPYZUCNSA-N;NA 128.0185 80 4;4;4 128.027_157.5 811744.7 0 1095179.1 892695.7 2416573.3 514702.5 1504748.6 1475171.9 1519071.6 2100059.9 0 993088.2 698862.6 1062826.2 828377.3 984750.9 962501 555467.4 0 122052.3 958926.3 1094389.5 378565.4 0 1248093.7 0 1471260.9 1044660.2 1787863.2 0 523513.7 125007.2 0 882800.2 147190.6 0 0 273723.4 744813.8 768257.6 1059414.8 414269.9 766286.8 807320 928013.9 1357151.2 262549.2 150272.6 0 1017351.5 0 0 2315433 0 787424.7 1617164.9 1224686.9 1194860 511220.9 786910.9 431726.7 0 2237901.7 512375.9 935086 672690.4 515359.3 836554.2 928617.8 1715897.1 2148156.3 0 481983 857490.6 0 0 736474.3 424022 504294.7 555892.7 998734.6 806966.9 793798.4 326646.1 744346.8 820495.4 874896.5 335489.7 732010.1 441974.6 929814.8 0 1013080 1204016 0 409974.1 0 1156020.1 1646431.8 0 0 2753405.3 2167983.2 831765.4 548710.2 881645.2 638543.7 643493.5 0 938230 552136.5 511765.3 625906.4 640401.8 1262237 602874.7 0 0 835224.8 572252.5 0 0 702240.8 0 488552.9 871228 1734093.9 877911.9 0 1103308.6 0 245636.6 669636.9 0 0 0 669272.1 0 468675.7 0 389485.5 582951.6 859650.9 720388.5 2057581.5 0 0 0 0 480445 1208528.8 0 812409.7 0 994257.2 0 0 1447070.4 739105.7 891198.1 664466.1 291345.8 0 2402710.1 0 820902.6 0 0 0 509736.4 0 1448766.2 539354 0 468331.3 365163.1 0 1149521.4 790661 1063567.2 0 611351.4 0 2300050.4 864565 860812.8 978623.1 519457.7 700078 480947 912964.6 487284.9 845556.4 818116.5 1017636.7 605663.8 1868079.1 1774255.4 760420.8 0 2341451.9 1637887.1 968946.2 983399.7 874502.7 863536.3 729837.1 2789636.7 695623.1 2234478.4 718884.3 708673.4 740979.3 721502.1 687453.7 663237.9 701284.7 725187.3 439999.1 588299.4 769106.3 690865.6 945408.6 2713659 736523.9 692632.8 0 0 733561.4 747319.7 822982.8 910574.7 811711.3 1038893.6 0 755100.5 424295.7 0 1434348.6 1596190.2 0 645743.3 656950.7 1933188.7 0 0 0 128.027_157.5 C14450 4-Chloroaniline;1-Amino-4-chlorobenzene M+H Unique NA 128.027 157.5 3 128.0423_225.3 642468.9 0 0 0 3136673.8 0 1007051 0 0 644059.1 0 1042487.5 3294980.7 2200956.7 965460.3 786573.1 643607.3 724808.7 669393.1 900705.1 832750.5 751275.5 756278.8 690894 812098.2 769747.6 702938.7 1046527.4 843381.6 1030099.2 859039.3 991664.5 1012204 934171.5 961012.5 975325.2 1274558.7 1019767.1 1005647.8 998849.1 979771.2 1063908.4 823547.7 1019476.9 1101126.6 1106205.4 1128727.3 1295792.9 1023795.1 1295808.4 0 0 671795.2 0 820446.2 1100342.7 300855 707061.4 833850.6 1253725.6 303929.1 1596238.3 976655 1474362.4 830676.4 1041703.3 1220374.2 679158.5 1090914.5 1738741.8 1142989.7 729420.8 450925.9 1926872.1 0 1280723.1 889462.4 1543244 1370964.8 822536.7 930657.7 1266121.2 926767.7 850141.3 923175 1302849.1 429593.9 567822.9 896456.9 1152400.4 1629394.6 1691915.3 962319 1544819.5 2556059.7 1015802.6 141133.4 1503838.8 1527734 1626709.1 179110.4 1168607.1 1206487.8 665927.3 1452818.1 949195.9 638009 1322521.2 1288231.3 851950.3 1401721.1 1057782 971931.7 657152.2 1503188.1 1366265.2 1190511.5 1077052.6 230854.9 1363147.7 1854955.7 996113.3 996268.3 1386470.6 1772653.7 349157.6 1384332.7 951107.1 778825.9 1097646 430487.7 746634.5 448851.2 1400835.3 1580466.7 714572.8 1564532.2 372025.9 1412154 881327 1170370.1 1623319.1 1372005.7 1795668.3 840923.5 1163828.1 2687376.2 2127827.2 0 728620.9 1203081.6 469900.2 531030.5 1711294 930493.8 1101808.1 1320978.9 2028641.7 288042 1379309.7 493556.7 515148.8 1536402.2 1592728.7 927857.6 989954.3 1390271.9 583772.1 1400799.9 1437832.8 1580976.8 895932 1091779.4 434697.7 964167.3 1111081.5 747734.2 661090.3 623439.8 377534.9 1260577.8 1261215.7 2268095.9 2102302.1 795745.5 1077591.2 1522172.6 1919834.9 2194399 1811194 879938.2 1156468.7 642690.9 1246541.6 922196.7 737705.8 2257760.9 1736284.3 1659759.6 1692916.8 2342007.2 1613342.4 675009.6 1192822.2 563187.3 2155001.4 1121294.8 508371.5 637194.4 981504 744076.2 1313737.3 1002338.9 641722.1 551104.2 928570.1 1975814.7 430739.8 2147826.9 1298118.5 1851501.7 908456 1699608 2102680.4 967827.5 2017184.1 1942549.4 853375.6 602435.6 1510260.6 1356388.2 526137.5 775448.6 1193977.4 852287.3 550422.7 1336800.8 1195315.7 1322068.7 1656246.2 1287322.7 850881.5 748569.8 1613881.8 723433.5 921327.4 938781.8 128.0423_225.3 C06677;C17237;C19516 Toluene-4-sulfonate;Tosylate;S-(Phenylacetothiohydroximoyl)-L-cysteine;Pyrido34-cpsoralen M+2ACN+2H;M+2H;M+H+NH4 Multiple InChIKey=JOXIMZWYDAKGHI-UHFFFAOYSA-N;NA;NA 128.0423 225.3 4;4;4 128.0424_17.6 0 0 0 0 0 0 0 0 0 241904.7 0 1079742.2 0 0 0 225839.6 231689.2 229031.3 237802.6 251526.7 242620.3 251327.7 251439.5 246176.5 585288.2 262682.8 261280.1 285951.9 249931 246753.1 254878.1 264176 249774.4 291213 255867.9 266714.4 285481.9 281462.6 274084.7 302510.1 270347.4 255320.1 260665.5 249389.7 249820.8 259281.5 267778 248628.8 287974.4 288615.2 0 0 193613.8 0 143537.6 88528.1 32272.3 88199.8 50197.1 181648 103628 162456.5 192270.8 188953.2 286509.9 210728.1 328454.7 287192 381910.5 311306.4 278523.2 375855.8 213814 411461.4 0 161163.5 311175.2 412740.9 349071.7 329883.7 295355.9 427102 332002.6 338602.1 322075.7 383372.3 421358.6 386060.9 361028.5 378405.5 446321.1 351768.5 444765.4 430215.9 422813.7 351475.9 482076.3 468208.4 296010.4 576537 276596.9 241507.4 235090.3 185301.1 137337.9 219797.8 308532.8 196374.8 315305.9 111632.9 223379.7 337453.8 348784.4 360868 286759.6 278254.9 391445.2 148353.3 354953.5 288375.2 231041.2 358695.6 267469.4 350814.8 232040.5 530674.1 352343.2 342407.9 279092.8 170221.4 387697.8 279025 292374.8 392388.6 432839.9 227120 199464.6 471499.4 295284.4 122976.4 291910.5 500585.9 399498.6 441058.8 553477.3 421587.1 497340.5 527788.1 549984.4 300325.6 357618.9 291182.3 408885.9 273506.4 235269.1 366620.3 249566.5 426653.8 426438.1 329713.2 296876.4 212913 210100.2 338343.8 216186.4 241381.9 253757.3 361345.7 265105.4 22160.7 103519.1 553299.6 209577 101604.8 261988.4 367425.2 298890.2 343264.9 552993.3 308958.2 200798.6 187639.6 367701.5 371257.2 325198.2 455747.8 436486.7 243083.5 308643.3 369011.6 306300.6 489097.2 413032.8 290509.3 456395.6 462002.4 315596.9 471983.1 395639.1 129847.9 321801.8 274475.2 244268.5 397694.6 277985.1 294124.3 314187.3 209286.9 437535.4 227593.7 238529.8 361145.2 257309.4 289263.7 153795.9 346394.9 31534.6 388778.7 309853.6 469188.9 532731.2 352777.1 327360.8 368006.8 196740.2 391456.2 295496.4 280256.8 491765.9 550667.9 392303.1 426408.6 475675.4 704633.1 263234.8 260891.8 348281.7 314734.5 326184.1 151725.3 360671.6 300452 459078.8 398675.4 205366.8 397231.4 494936.1 128.0424_17.6 C06677;C17237;C19516 Toluene-4-sulfonate;Tosylate;S-(Phenylacetothiohydroximoyl)-L-cysteine;Pyrido34-cpsoralen M+2ACN+2H;M+2H;M+H+NH4 Multiple InChIKey=JOXIMZWYDAKGHI-UHFFFAOYSA-N;NA;NA 128.0424 17.6 4;4;4 128.0544_278.8 3451724.4 4813635 3912362.2 3577111.7 2264550.6 1688781.9 1380149.2 2716693.6 3017008 3020826.2 2685443.5 2563468.5 2492340 1769163.8 2115322.4 2035108.4 575684.2 2104510 1945605.9 2280829.2 2284737.3 2172302.7 2174402.6 1342492.3 1642634.3 2807954.7 1995033.5 2552626.4 2267004.1 2049079.6 2237877.5 1640602.3 1942820.5 2877120.3 3116931.9 1634237.9 2061456.9 2010671.8 2302075.6 2403336.7 2697813.1 2302187.1 2078036.1 2063821.3 2735315.8 2122921.8 2844115.3 2504618.5 3100173.3 3384434.1 2174546.6 3106405.4 1953619 948493.9 2272950.4 2935510.3 2557393.1 3037671.9 2333581.2 2497975 1977509.7 2537118.6 2048849.4 2570653.2 1754610.6 1873187.6 2345200.7 2524323.6 2925720.3 3534623.2 3233923.4 2770936.6 1848384.2 3114615.9 3086348.5 4199175.9 3525472.9 3134355 2702864.5 2075949.2 2391044.9 2749082.1 2802684.5 1398015.6 2404639.4 1085103.6 2752968.3 2930198.9 842828.6 2598671.1 2629529.8 2161339.3 2056076.3 1820653.3 985605 1743707.2 2359363.8 1869224.1 1918371.4 1826743 2554776.5 3336444.6 944385.9 2424766.3 2244826.4 2158531.7 2535238.7 2646936 2940736.4 3039340.5 2867053.1 3209985.1 1998259.8 717479.2 2382480.2 2910498.9 2759465.3 2003330 2264334.5 2564619.1 588754.3 2246677.2 781691.9 2238996.6 2200994.6 1906499.7 2661537.6 2096316.1 2159773.5 3714192 3309275.2 3104010.5 2426475 2631574 2925918.3 1164786.5 2598123.3 2647617 1876113.1 2773584.7 2867159 1702445.2 2348548.8 2238296.3 1409780.8 2658328.6 1510952.1 2546563.9 2542155.1 2299698.8 1256742.3 2789716.1 2592997.2 3007325.5 1539151.9 2796035.1 2781903.3 2102715.3 2254771.6 1991749.6 2023457.7 1981479.5 1884124.7 2765501 1963991.3 997337.3 3130317.4 2653999.1 2716269.9 1902261.3 3117451.4 2735074.9 2368356.4 1579068 3452321.9 2155510.9 2005468.4 3011773.9 2722212.1 2510972.2 2676488.6 1854911.5 869046.6 2635566.3 2377042.3 1501482.6 3954338.9 3750779.2 2210200.8 2121875.3 2058712.7 2893026.1 1058539.4 2520634.2 3054907.1 2129568 1800369 2155883.1 1670895.5 2327659.7 1494386.7 2249470.1 2627335 2313491.6 2061188.7 2760179.8 2507070.9 1821275.6 2167284.3 2287701.4 2387054.4 1868161.4 1616568.5 1688516 2412962.2 1708018.3 2043976.1 1525665.4 2206136.8 2111080.5 2536176.7 2185723.4 2302613.6 1742040.7 1930233.3 1821677.8 1938600.7 2562624.2 2077847.6 1927686.6 2116091.3 1484443 2282358.2 2075961 2342058.7 2029383.1 2334077.3 1873156.9 2407358.9 2060950.5 2809100.6 3694412.7 4672883.7 4110257.9 3893205.7 4158060.8 3949491.8 128.0544_278.8 C01716;C09165;C10505;C19895 Ketoprofen;Chalepensin;3-(alphaalpha-Dimethylallyl)psoralen;(R)-4-Methoxydalbergione;4-Methoxyflavanone M+2H;M+2H;M+2H;M+2H Multiple InChIKey=DKYWVDODHFEZIM-UHFFFAOYSA-N;NA;NA;NA 128.0544 278.8 4;4;4;4 128.0544_31.2 66903 0 0 2110581.8 612561.4 1554415.9 0 0 2023534.8 2286949.3 0 0 267030.9 0 15277.6 389033.6 4665883.1 1553105.6 1033321 0 54044.3 1791476.3 789623.8 0 0 870267.3 414312 1173595.4 1981033.1 0 5623354.4 0 341693.8 0 0 1545149.8 2025547.5 0 0 0 2269530.4 0 0 0 2178761.8 548770.7 319104.6 0 66067.9 193419.4 0 6456850 1798474.3 134209.4 886001.6 957071.4 90465.6 84177.4 140146.8 64852.4 55407.5 65679.6 89343.6 144753.4 126970.9 0 148410.9 197591.4 1125455.3 412077.3 621338.4 209238.7 114211.1 96183.2 2599302.6 169082.1 547953.4 144578.9 146271.3 287915.1 83450.3 154219.4 2925387.7 112090.5 507372.3 2505917.1 163256.5 2227860.4 382022.3 97695.8 98726.9 105741.2 472578.2 115910 109569.5 330573.6 598137.8 410690.7 320852 1273176.4 101544.2 337310.3 123598.4 341968 346312 186613.3 2580846.6 607628.5 105627.5 4344960 83251.6 3545547.6 364209.9 64908.8 68650.3 69089.3 570563 77360.4 723611.4 64454.6 59321.5 63574.1 54324.3 2900549 265596.8 343918.2 117382.9 54815.6 70537.4 4278751.9 103431.3 1222746 58010 4626502.6 241943.1 530542.5 2270368.7 61502.6 67272.9 0 96174.3 222889.8 45398.5 250039.4 67818.8 1443165.8 1528623.3 939011.9 2132063.6 270661.1 2289186.6 180120.6 295712.5 864129.1 142595.5 350147.6 186282.8 219068 165978.1 421102 151303.9 133319.1 240114.8 649911.7 1002145 168028.1 262617.5 1147475.1 183535.9 215153.9 725640 441780.2 214998.9 458013.2 488522.7 170612.9 149751.4 264520.1 161589.2 204676.3 192000.3 242783.1 219368.5 0 165548 226637.5 4584771.8 982775.7 158460.4 130400 677023.9 184640.9 201662.2 143350.1 4886401.1 231408.9 242024.6 158875.6 5699402.1 0 251307.2 0 3220204.6 772759.9 0 2434316.5 0 2888664.4 1156594.7 0 939349.6 0 0 265561.7 0 0 58111.9 41004.1 503002.9 0 1888137.8 0 4808858.3 0 773451.6 11558.3 0 0 0 0 0 0 1657040.9 0 0 2144734.3 0 0 299715.1 1089995.1 0 609354.5 1646934.8 1583120.8 2516621.3 1584403.2 976200.3 128.0544_31.2 C01716;C09165;C10505;C19895 Ketoprofen;Chalepensin;3-(alphaalpha-Dimethylallyl)psoralen;(R)-4-Methoxydalbergione;4-Methoxyflavanone M+2H;M+2H;M+2H;M+2H Multiple InChIKey=DKYWVDODHFEZIM-UHFFFAOYSA-N;NA;NA;NA 128.0544 31.2 4;4;4;4 128.0706_284.5 4923881.9 1917296.9 4406741 2584528.9 4487877.5 4184743.4 5382650 2996624.8 2810801.3 5451330 3948944 4694851.7 4056751.3 3291464.8 1731998.3 3314831.6 2572194.8 3789188.8 3924855.8 2278053.1 4583652.9 3911488.8 3398939 4313464.3 2559723.5 3149833.6 3252011.5 5257101.3 2090805.1 1883435 4227652.9 4757320.5 4121729.6 5461239.5 5432449.1 3776958.6 4186618 2874704.4 4965251.1 3387678.9 3248949.1 3743778.2 2002485.3 6583294.6 5705012.5 5230397.5 4764536.1 1028762.1 1959532.1 1477914.9 2985515.3 5605692.6 3110154.1 4851640.8 3087097.5 2624638.3 3213799.4 2818994 2568232.2 2661630.1 4301447.6 6221372.7 3054352 3871230.7 5551818.2 3126916.3 2997979 3354279.7 3016881.4 2749710.2 2282689.3 3635781 3580438.6 5498747.7 1294478.3 2588275.9 3258096.7 4260238.7 4468906.9 3774597.7 3896799.6 4561809.7 4406166.6 2652477.9 4870312.8 5976180.9 4651340.6 3988376.8 2379004.3 3729912.4 3841163 2410241.8 4423842.3 3971791.4 3842403.5 4977950.3 1049910.5 6404081.1 2266653.7 6942056.6 4330633.6 4623589.8 3087499.6 2858411.6 4292816.9 2816456.5 4550268.6 3279583.1 3763013.3 5736715.3 3673812.6 5612928.4 3574936.2 4621518.1 3300333.1 5875357.7 4329020.8 5561865.5 2613552.9 1085384.1 3044527.5 2677694.1 1644572.4 3786240.8 3640510.7 3158219.9 762372 4059751 2679933.6 5385380.5 4201466.7 4405447 4412740 1976384.3 3835326.3 4273477.8 3085815 3330490.2 2687901.5 3648371.3 2606518.9 5904187.1 3719043.1 1324134.2 3640371 2529503.3 4925177.8 5240673.4 4078180.4 3023686.5 4640748.7 3685500.2 2945043.7 4456997.7 4001662.4 2615831.3 3724935.6 2394779.9 4760169.2 5493877.2 5948552.2 3333631.9 3467700.2 4210164 2341492.7 3210515.2 2189849 2018370.6 3129593.8 2913906.5 4156417 2091249.6 2395344 1227150.5 4263215.8 5625117.2 3534380.4 6563069.7 3393685.9 6494001.6 4665957.7 2450622.2 3526184.1 3934523.4 4089066.6 4762067.7 3229041.6 2725404.5 4613175.4 2879012.5 2755118.9 3762369.9 4306695.4 3943293 6883206 4755455.9 2805605 3147981.8 5786654.5 2438875.8 4567526 3209188.3 1264597.3 4223233.9 5319182.8 2918447.6 5513196.4 4809362.2 5014387 3752525.3 4421663.8 2615017.1 2825430.6 4405140.5 4229296.6 6063119.6 4319385.8 5198955.7 4149254.9 5267075.5 5332284.4 4787441.9 5359225.2 3271585.9 4867723.3 3773069.1 5941593.4 4084569.6 3520418.3 6837157 1498694.6 3653255 4360847.8 2497478.5 5444983.9 1431711.6 1882291.8 4286198.7 3538189.6 3362821 4671797.4 3040552.6 3554305.9 3418377.1 3288790.3 2578767 5935875.4 128.0706_284.5 C00450;C04092;C08268;C08292;C10149;C13694 (S)-2345-Tetrahydropyridine-2-carboxylate;delta1-Piperideine-6-L-carboxylate;delta1-Piperideine-2-carboxylate;12-Didehydropiperidine-2-carboxylate;1-Piperideine-2-carboxylate;L-Baikiain;45-Dehydropipecolic acid;alpha-(Methylenecyclopropyl)glycine;Guvacine;Isoguvacine M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=CSDPVAKVEWETFG-YFKPBYRVSA-N;InChIKey=GEJXSVNGWOSZPC-UHFFFAOYSA-N;NA;NA;NA;NA 128.0706 284.5 3;3;3;3;3;3 128.0819_26.6 1622012.2 0 41286.7 442383 1140169.4 1958549.6 1577117.5 1213634.1 2203114.3 2694313.1 1145837.7 1475146.8 1278746.8 1863627.6 2364032.3 758557.5 1398493.5 1626756.3 1201249.2 1636461.6 1193113.1 2089428 887769.8 238723 2330284.2 593231.2 571189.3 1162133.1 2027072 387374.4 1233798.5 422804.2 1805542.4 1006841.7 0 1182980.6 1020260.8 3202287.7 1614742.9 1505478.7 1395308 1541941.2 1854499.2 915690.2 2703426.3 2012028.3 1134772.7 1568560.8 280071.1 1114313.2 317632.5 265417.4 772011.5 1317233.7 1399378.6 2447550.7 1451489.5 1515485.1 644892.7 1879258.3 1786996.9 932507.7 1797763.2 1443891.5 2486547.6 231935.7 673149.6 1106828.8 1204442.4 2217700.4 238793.9 1515158.7 1990905.1 1518332.8 181470.4 955519.5 1191137.6 1570012 2985514.9 863304.9 233112.7 555273.3 236945.9 597203.1 2170704.9 1339823.6 1544833.9 1399937.9 1532212.2 1933206.6 254421.5 553815.6 1670149.2 792968.7 990800.5 2433509.1 2403323.7 573003.4 586679.9 604999.6 363490 963354.7 1458048 1156384.2 1788796.9 1825555.1 1453492.6 1905178.7 1911535.2 1107191.3 1737424.8 480334.6 3262876.3 1779178.6 757170.2 2571157.2 1049761.5 123818 1633990.9 1552597.9 1141600.7 470940.3 1142008.4 297335.2 1457059.9 387431.9 133962.5 1670701.7 1320380.3 1517502.1 1430002 1543488 1129568.4 1935121.2 1489991.4 884464.5 1272738.7 142856.3 1666074.6 2191055.7 1980225.5 2665779.3 1133957.4 1472999.3 886138.7 424272.1 132373.9 445394.6 132853.9 138746.3 401384.7 1350312.6 1100113.9 135290.6 153874 1056001.2 1360192.7 2100636.4 2191729.7 1365526.4 2672703.5 1461179.1 159902.5 1960503 791608.2 130808.4 1037097.6 1652219.3 404264.8 374225.2 1343547.1 1596440 2786234.4 570838.1 1275273.7 343785.4 932908.9 1792187.8 2808725.7 1631261 1327169.4 2346118.6 1956732.9 1413929.2 1135222.9 2214876.3 1881877.9 1888894.6 2286148.5 1191364.8 1406035.7 1572652.3 1373208.7 1175250.5 1727770.3 1739523.5 402143.6 215941.8 789571.1 135794.2 327679.1 1443521 1209817.8 1048326.7 2142222.9 1616630.6 640414 2789386.6 1289410.6 695436.4 2166212 1928222.1 1342575.4 1446242.7 2420931.8 1522147.2 1438077.5 2450339.1 1660045.6 1867906.7 929022.4 1914839.1 492268.1 1873118.5 1051757.1 1822951.5 49572.8 2236653.9 1744624.8 635654.7 2290632.9 735686.5 2052826.5 1581695.9 68485.2 2106319.4 2677654.6 1445504.2 359476.8 1523243.1 1452995.2 1576909 1193127.4 20197.7 395451.5 207179.1 1153180.3 128.0819_26.6 C00488;C01035;C18472;C20602 Formamide;Methanamide;4-Guanidinobutanoate;4-Guanidinobutyric acid;L-Capreomycidine;(2S3R)-Capreomycidine;(S)-2-Amino-2-(R)-2-iminohexahydropyrimidin-4-ylacetic acid;L-Enduracididine M+2ACN+H;M+H-H2O;M+2ACN+2H;M+2ACN+2H Multiple InChIKey=ZHNUHDYFZUAESO-UHFFFAOYSA-N;InChIKey=TUHVEAJXIMEOSA-UHFFFAOYSA-N;NA;NA 128.0819 26.6 4;4;4;4 128.107_230.4 5034966.2 9103804.4 20306846.5 15638842.6 8743429.1 11852800.2 9556196.7 6415081 15188983.2 5544872.8 6406629.4 5584280.1 6016164.5 10959804.3 11517660.1 3557873.2 10680355.4 6407633.3 8171462.2 2883557.1 11168356.7 2934801.5 5275860.2 8958369.8 14911835.1 11336308 17879360.8 22707172.4 7743406 11278975.8 8640949.7 8581678.9 9353405.2 5733764.6 8437211.7 15087009 4876428.8 9142747.6 17050006.2 6235631.3 12429262 3723708.9 12893962 3125470 4442671.7 13829888.7 11021635.7 10984595.6 18950918.8 6803183.9 8872400.7 8519763.1 16450161.7 20065703.4 6080780.6 5594471.5 7024065.7 2272628.8 13111811.1 8570364.9 10114713 6029610 3144387.2 7175241.3 10499496.7 5784732.2 13271233.1 5536989.9 15062735.2 8431902.3 5685874.4 8721557.8 7916920.2 16436240.4 23491329.1 15847052.3 5173840.6 3351897.5 11719571.8 3023498.5 5514339.6 12103720.5 8695979 6933159.7 4259426.7 10703118.8 13355310 13114947 16431661.9 8784668.9 8872190.7 11631518 7148534.8 11960218.5 8297808.3 5899826.3 4006063.1 14581270.4 4809631.7 12989933.5 23296360.4 10614152 9005231.8 9260337.5 15725094.3 3210561.6 15091945.9 11552010.5 1061900.2 4233588.4 5895159.6 7314954.5 7709827.7 14748525 15052275 7909094 12929715.6 12406022.8 13068584.7 13682133.6 5403515.7 13894155.4 4531084.5 319554.5 9816853.2 11665981.6 8193294.9 8540569.9 4825019.7 6386535.4 3831082.2 11373330.1 10881094.7 9036211.4 9274974.8 14539708.2 15273121.3 10815537.3 2798150.8 8133360.5 11540551.2 9186069.3 14697300 12155779.8 11996777.5 11940428.8 8657973.6 11162403.9 9325896.7 3637179.5 8912501.8 10571168.4 5121452.7 6650293.4 9168877.4 11816867.6 3040931.6 5762233.1 8853476.8 7736214.2 16607800.6 6280015.6 8674042.8 7818114.9 3252561.3 4598621.2 2894483.4 7520993.3 7308844.8 8095413.9 7013484.7 5694270.8 10682787.5 8158656.8 10700429.9 14157532 18577025 4977135.3 7741503.8 12657451.4 7935741.5 15228869.5 10816074.1 18796965.9 13751101.4 18025139 12069929.7 15576560.1 18264751.2 12809363.6 13668480.2 7388278.1 16749792.6 14630394.6 2079782.3 16531927.6 2399290.5 15450849.2 11411413.6 15812014.9 10532456.2 4218909.1 6675120.5 6356036.7 7713642.6 9145530.8 3115357.9 13510832.9 7540729.9 15721293.8 6087559.3 3712172.5 19029530 5157972.4 7822065.1 12629533.4 2077919 12816536.4 16518790.8 2740737.2 16412859.4 3088957.5 6946445.7 8423487.9 4320685.4 14613593.7 12741888.4 10884962.9 11438411.5 8662251.9 9062986.5 15671146.2 11531707.9 18571516.5 8419661.7 9291479.1 9020947.3 9339804.4 8694474 11621921.9 11890818 9020248.3 14938787.5 3118013.3 10204914.5 9055334.2 23465078.7 128.107_230.4 C11519 N-Cyclohexylformamide M+H Multiple NA 128.107 230.4 3 128.107_29.3 6526818.4 2815846 11536512.2 8109296.6 3156876.3 5506786.4 4979948.8 3610339.9 5554130 3314714.1 3349105.3 5256070.9 2975557.5 5326555.5 5185733.3 2654731 4599863 6338658.1 9917038.8 3536326.7 2447151.7 3911923.2 3384671.3 3861737.1 5607561.1 4775691 7142154.3 8998232.7 4530238.7 3550627.8 5325661.2 4719616.5 3968104.4 4092785.4 3538486.6 3872273.6 4134123 7321087 11127853.2 4800422.4 4145041.9 3440437.1 3539833 4178853.6 6280276.6 7358962.8 4257109.8 8493757.2 10136804.6 8182897.1 4916700.9 3294375.9 10270891.3 7918370.4 2642692.9 5752157.6 5564884.6 3456154.5 5766260.2 5096573.3 3297254.9 4756696.4 2448958.5 3291811.4 2777171.5 4340633.8 3209093.1 3697644.8 3848897.6 6714154.4 6186717.3 2858499 7412996.9 3378481.1 5497604.7 11588186.8 3396415.6 3567619.8 7479512.6 3444785 3956177.2 4320429.7 6636766.6 4849661.2 7848588.6 4118640.1 4486300 4869468.6 7045905.4 4022573 5053399.1 5617811 5125714 4515814.4 4157222 4624753.6 4390990.9 12604982.2 2468794.2 5707769.6 4732868.1 2144646 4434280.4 4157042.6 5603495.8 3710555 3577875.5 3295774.1 3435895.8 3664623.7 3637128.7 3656299.1 3774503.8 4279918.8 6621582.6 4166210.9 5767620.5 4456160.1 4435222.7 4882526.5 3467994.1 3383598.1 4107389.4 2573835 4722618.4 5361320.3 4991464.3 4754458.2 5643382.5 7530541.2 8043456.6 9809127.6 8480981.3 8593982.5 8919987.7 8295253 7981885.4 4993919.2 9275901.1 8124078.2 8242652.5 7733233.9 8474338.2 11185071.9 8985040.8 8180388.3 3668074.3 5261368.2 8076245.9 3735117 0 3941167.3 2825199.5 4092258.2 5481233.1 3269471.8 2608674.9 3168401 3904413.5 4567313.9 5079385.1 6069977.2 5443817.9 4646177.6 5712196.3 3844499.8 5242145.8 5173245.7 6766525.8 4904719.1 5558924.4 6725707.9 5235438 1665322.5 4324218.9 5437971.3 5986466.8 5199400 5107155.9 6884637.6 9388303.8 6933577.2 8043406.8 6896696.1 6886074.7 6629153.1 7118135.3 9866499.4 6154652.2 6870962.3 12563835.9 5799604.5 4784732.7 6530397.6 5447967.6 8121977.9 1036798.1 6804187.6 8098078.3 4278687.5 5746941.8 6174213.4 1804225.4 2511881.9 2439481.6 6894113.7 4058668.3 4102325.2 3648718.6 3062186.4 4573809.6 5565592.8 3041130 3998358.5 3947604 4060014.9 5678298.7 3554188.1 4810909.8 3792679.9 4277948.3 5955821.4 1363800.2 7338033.1 4557043.9 6372087.2 9941917.2 5074936.5 4393564 7511131.2 4882408.5 8067916.5 6378267.5 7172010.3 9265818.2 6129717.7 7324697.1 6599597 8985048.9 6982645 8616186.7 6858818.1 7859957.3 1622120 2232967 7990611.9 8966024.9 128.107_29.3 C11519 N-Cyclohexylformamide M+H Multiple NA 128.107 29.3 3 128.5287_154.2 943298.1 1171012 1276691.7 1725735.4 1863708.1 1009991.6 668027.8 1204343.5 668901.5 240403.2 0 805620.9 821375.4 764523.4 632113.5 0 665869.9 820199.5 0 691930.3 1001833.8 523822.7 844614.2 0 863810.4 1193635.1 925547.1 621732.4 620693.5 0 699360.4 881589.8 0 376688 1351761 0 0 659931.4 229167.3 888827.9 991097.2 0 728330.9 1008825.1 1344979.7 1019576 942407.9 739923.7 1024819.2 1902220.3 2815313.3 2667801.9 2001525.8 2229773.3 733754.1 653545.5 676807.4 576002.7 474711.8 845948.8 1032745.3 805477.6 988030.2 875754.2 594964.1 1100151.3 717832 836388.4 624803.8 1108898.3 861424.2 0 677087.8 584958.8 1571880.2 1962312.1 943288.9 502723.9 553019.8 0 1046523.5 857773.8 886176.3 791071.2 708589 700156.9 884498.6 0 701002 711566.4 0 0 600590.7 629553 0 865497.7 822835.2 755667.9 1057883.4 1856390.1 1451483 0 0 0 672827.7 0 836929 0 0 603977.5 0 953209.6 0 0 0 792199.4 573552 0 0 0 721904.1 0 0 952732.4 0 466960.8 0 0 0 0 0 560374.1 0 0 0 0 0 0 0 0 0 818964.8 0 0 0 0 1319437.1 1052835.4 2613353.1 1667596.8 2243169.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 752687 0 0 0 0 0 528703.5 672938.3 1223931 496178.5 950011.5 0 0 0 0 0 0 0 1164776 1120780.5 0 797457.8 858107.6 576715.7 0 0 0 666248.3 0 0 0 493753.9 0 1390164.1 1602342.2 816119.9 973463 625639.8 0 482510.1 533701.2 1083891.4 0 712978.1 0 0 0 1341945.2 1267962.4 792902 1019509.4 376587.8 314229.6 0 547009.2 568355.7 1296148.7 2311411.9 1201196.3 0 0 0 0 0 916012.4 452713.1 861358.6 0 0 0 0 0 0 0 0 0 0 0 1341749.2 1197780.7 810885.9 0 128.5287_154.2 C19268 Niridazole M+ACN+2H Unique NA 128.5287 154.2 4 128.7478_47.8 553330.3 0 1778085.7 0 1445867.4 132879.9 0 0 0 6613875.4 3133330.1 4566519.7 3904550.1 1601159.6 8627006 4345591.7 0 10091367.4 0 0 1670264.6 10029990.6 1744902 3803220.8 4101954.2 4169426.5 0 0 9847095.3 3099195.1 6217413.3 9288804.9 4490501.5 1068267.6 1424007.7 111040.4 5704442.1 2443589.8 7660756.1 3038260.6 3356710 391570.1 3398020.4 536863.7 88081.7 562067.2 158251.4 2043720.2 0 2111532.6 505294.7 0 1312911.5 1051879.4 2265526.2 1739781 692313.8 8682349.2 1011511.5 5511854.1 1083617.5 13140519.6 1073054.3 4918805.3 6120534.5 2269403.8 2356969.9 1246082.7 1452123.7 2182827.3 14362546.2 4386968.9 2288384.9 1575412.2 3197777.8 1073937.7 805230.8 965121.7 2223804.5 1208796.2 980199.9 5252670.9 3757950.4 996108 1896637.5 0 809674 6385154.2 995017.5 950717.6 746528.5 2056152.9 6365915.8 2284259.4 951427.3 1603661.5 8513979.3 2190518.7 851759.6 0 6035122.2 0 1837359.6 4606441.5 3525928 587542.3 722026.7 6406043.6 3796936.8 3568936.1 7026412.7 1033726.8 783554.5 4676277 2615181.8 5426027.7 12730825.7 4731356 773293 2618500.5 824835.9 719265.9 2028915.1 1999297.3 1676765.6 783484 16318333.6 883280.9 5372167.5 1865553.2 1943032.6 772411.9 4131327.3 2123854.9 861016.8 0 0 0 0 1594671.2 1587512.4 1232287.9 1050200.1 1217916.6 3576715.1 7290245.7 4482633.5 932083.2 0 4140364.8 835969.3 444361.8 352707.9 0 7628606.4 0 493592.8 5600693.7 672028.5 5711213.2 1665541.5 503942.5 4616135 1242232.4 15972758.9 10657650.7 552746 675628.3 6446310.5 1288199 577764.9 4769800.9 4725242.8 972393.9 2180121.1 543112.6 1270985.8 0 204196.5 3741939.3 558012.9 4388179.9 3954467.5 1623962.3 2616419.5 5266118 2626522.6 873318.3 4021275.7 1983364.9 3813038.6 970236.5 2331553.3 7449951.1 5857823.5 1453676.3 2351291.4 1118366.7 0 0 512819.5 1386674.9 5312634.8 583698.4 9343815.2 5762525.2 924858 630601.1 8608992.5 483336 470967.9 3504614.1 2502299.3 433298.2 9740630.4 441291.1 8350183.3 453591.4 1964737.2 442701 3336784.9 584166.1 811342.8 6874989.7 618033.3 640480.9 8961399.2 7706052.6 642067.1 1783715.5 3590846.8 0 653154.6 1508605.1 0 4984720.5 1310287.1 508416.2 791315.9 3312534.7 4541163.5 5400918.8 4784499.4 872637.5 5172628.3 0 532186.7 128.7478_47.8 - - - - - 128.7478 47.8 4 128.9178_247.7 568116.8 558899.3 224002.9 403177.4 225929 451478.6 399750 439916.2 487611.9 535147.9 551049.1 191727.6 403649.7 211899.5 463934.5 273785.7 255242.9 673704.5 318969.9 622299.7 328342 462479.4 369863.3 253328 429861 359090.4 368113.5 288341.7 882482.2 414047.7 436450.7 350547.2 227437.5 444795.1 295108.1 218523.8 478208.4 523947 452597.3 394466 166980 446141.7 201117.2 474607.4 340723.9 517141.6 236204.9 448111.3 557918.3 771983.1 503485.3 372460.1 415942.9 666145.3 306977.8 342489.4 308886.2 387784.2 535108.3 470973.6 285919.8 240253 327987.6 506827.1 390562.2 516652.5 307091 875711.5 334920.6 724691.4 631181.3 338664 315356.1 274880.1 427525.6 785273.9 293205.6 279402.6 202655.8 310349.5 478594.7 601051.2 378937.5 619040.7 271247.8 315382.6 282742.2 453454 418052.2 289918.2 283785.3 259314 662759.3 406756.2 333007 233305.7 363604.6 286696.7 319521.8 479764.7 316538.3 311063.9 360639.4 291974.2 393083.7 414465.6 633317.4 463369.4 366825.9 267993.2 446383.8 466248.1 237398.6 233410 366743.6 328008.5 388295.8 352636 414231.2 548699.2 544556 376080.7 591068.7 419673.2 291746.8 353369.4 550850.6 230714.4 437424.6 340636.1 437107.1 423565.9 579904.4 264964 678819.4 299377.2 410990.5 453755.5 215047.6 213699 274090.4 325924.2 269357.5 643493.2 276948.7 724387.8 802398.6 745009 762570.5 656492.6 502921.3 285150.7 221612.5 313158.4 482657.1 380964.7 563858 641764.2 279179.7 442074.7 494057.1 348236.6 543846.5 574013.5 410958.4 256222.6 326840.6 420110.1 264508.9 287622 697499.7 224999.3 292212.9 536224.8 670843.8 301685.2 239273.1 441366 207933.5 513176.2 631457.8 249717.3 273798 448925.9 215405.1 670049.4 298873.2 265548 575035 265332.6 262253.3 406288.8 288178.1 490461.1 447251.3 726982.8 625015.9 339495.7 394448.3 446274.5 252720.3 411983.9 344822.7 336066.3 282308.6 343145.4 321266.1 485683.3 851964.4 612179.1 522060.7 397478.6 474340.3 458869.2 223272.3 481565.9 325995 284586.3 522572.5 517145.4 293709.8 347686.5 284470.8 888697.4 315914.6 291800.4 274223.2 670044.6 313884.8 347197.7 520611 485796.3 380739.9 410537 715924.4 214379.3 330506.4 274286.7 229390.4 267788.2 508336 569396.1 271450.5 568656.4 484046.8 315475.4 339727.7 128.9178_247.7 - - - - - 128.9178 247.7 4 128.9508_130.1 1909747.9 1245468.3 1442802.8 1295254.3 1961773.7 1821620 1976364.7 1525143.2 2321250.2 2116144.4 1773219.9 1909869 1412628.5 1611715.3 2003323.1 1650371.4 1783581.5 1389575.1 2252215.8 2078371.6 1181952.3 621233.2 780925.1 990419.9 1575216.9 264234.4 1119294 1349212.7 1151462.3 609967.7 866863.2 633635.4 794376.9 399609.4 1163990.8 910449.4 1029152.9 1218251.8 1175543.1 1417809 721691.9 1008334.3 439409.2 933219.5 1593374.2 792611.9 1085925.7 870847.6 300906.3 489426.7 1201829.4 343186 0 79361.9 793122.6 526576.5 780959.7 1569178.3 1678689.2 718748.1 1338574.1 2221033.4 836466.6 1240976.4 1718419 1719200.5 2415012.4 1619015 1849151.5 1356120.9 1557903 1391461.8 834374.1 2228031.9 212621.2 0 1022838.2 824460.2 1022421.8 1175236.9 1308235.2 1385001.1 2262589.2 794210 1158147 1202187.6 1724636.8 841304 857738.8 999371 1496629.1 1362957.8 910957.1 1208068.5 677337.5 1503793.1 1059922.7 1796553.1 940981.9 351785.7 94921.4 1199224.3 598919.7 1942160.7 1407166.2 1319867.4 1511005.2 701509.8 1223827.4 1411910.8 1542539.6 1097684.5 1817866 1169225.9 753530.5 830410.7 2565346.3 649276.8 1335684.9 1935238.6 1274313.5 1632007.9 1336466.3 1598929.9 1318591.5 508629.4 1863462.2 2137691.2 1615850.6 1705748.8 692417.1 274297.1 1061560.4 1258607.5 394562.4 1369154.1 805854.9 1377807.5 533978 985201.1 826169.6 1055872.9 1643655 1173383.9 1014542.6 1959227.1 895620.2 435698.1 0 276446.8 61633.4 393137.6 357594.2 845866.9 2073114.1 931193.5 1174465.8 1547678.3 749830 844916.9 1177356.2 2408340 1254385.1 718362.8 1330648.9 2215842.5 1394876.7 1196523.2 1118684.4 1192621.2 704045 1331624 1368668.7 663900.7 726143.1 924845.6 1291070 1060884.7 847995.3 1872117.6 1123458 1893172.9 1075329.3 1152260 434847.9 1953030.1 1666619.7 1168871.7 1803657.3 1546558.3 464361.4 1441800.1 692178.3 1692305.6 1271103.4 1432355 1413583.2 547616 1456454.6 606378.8 1179563.4 386246.1 508874.7 1670767.2 1512241.4 1222211.4 1327275.7 1606296.6 812712.9 887860.9 1138522.4 1003766.1 1766689.8 1474131.3 1139389.1 890269.3 1028219.7 2192388.1 1073031.1 1344606.8 1198042.8 890245.5 447897.5 1513214.4 718947.5 630787.1 794582.7 841004.1 924478.6 1626218.2 583896.1 1402022 1103060.7 1396660.9 712432.6 1335447.6 1186470.4 3445937.8 842743.3 1137379 1095778.5 1405409.1 1044259.2 360854.8 580454.9 1031779.4 994256.8 128.9508_130.1 - - - - - 128.9508 130.1 4 128.9508_290.9 5684148.5 6027613.7 4927228.2 4436787 11585513.2 14924019.6 12996157.1 8632444.6 14606234.6 15062351.5 14379526.8 11210397.7 12741431.4 11225736.5 13806114.3 11472337.7 10948489.3 7513039.7 8905648.4 10117490.2 10180613.5 10940639.3 9669892.5 9268591.2 10462132.4 4339310.6 2782264.5 4327329.6 8758359.1 7671222.6 7778425.1 7808686.9 7792158 7511102.9 11896874.7 7585276.7 5088932 7796073.4 8798820.7 6950152.6 7960200.3 8038507.3 7044434.1 7694209.7 6546825.7 7515368.1 7131650.9 7081500.4 4031167.6 2637822.4 1690033.7 664797.9 1750009.1 1578143.4 4228247.8 5751478.1 6749391 8083856.7 8988822.2 8211551.8 10267320.6 10118495.4 12212489.5 9888138.7 12304205 14511634.9 8301633.1 14494091.7 8766637.3 9162343.8 9762083.5 8479511.4 9927644.5 11667066.5 5072804.7 1074459.5 3825129.9 6424386.3 7445670 8383725.3 8998611 9365446.1 7692460.9 7901164.2 7795123.5 5701995.4 9205876.6 8963279.5 8469019.4 8268295.1 9499321.5 9977610.5 10316981.3 9026487.3 9248438.1 9206016.3 6425740.4 3604725.2 1868369.7 1893377.1 738529.1 1233010.1 1900646.7 4467861.6 5141914 5615982.8 7098860.9 7427301.4 9467565.1 10994249.6 13179839.5 9773933.4 14779633.6 7619106.6 10839431.8 7699883.4 10913007.4 9398720.6 8478728.1 9755260.6 9722408.7 5459041.3 12474478.7 4017443.6 6158683.2 7528739.3 9267593.9 6874939.9 7995655.9 7857225.3 9310589.3 5950590.8 7764989.1 8172829.6 8847284.4 8288631.8 8586432.4 6107456.8 12995276.8 9816979.4 9860491.7 9231186.4 6455931 8724211.4 8660133 13190192.8 5216806.7 1319748.3 619650.7 0 500235.9 2420348.6 9297297.5 6504857.9 12123020.6 7512926 10376742.4 6946584.9 5232113.8 8877652.5 10129569.6 10279791.1 6459826.8 8873138.5 10019828.4 10804593.3 9978855.9 11364432.1 9155720.2 6191863.6 9551360.4 10402360 8974672.4 3949120.5 3596630.6 4785343.4 6514309.9 10289065.7 7996004 6535125.3 8052987.8 8012100.4 7570777.6 7494058.7 9133985.9 7375857.4 11254071.2 10156930.8 10934390 9942746.5 8101565.7 7984605.8 6986313.1 7054679.6 7612772.9 11225950 3207079 4292091.2 0 2719362 1917860.3 1816080.4 2793554.4 4495362.7 7442964.8 7343826.7 8609954.2 8580854.1 8448132.2 7312107.3 8589336.6 9119943.1 10233917.9 9454909.1 9500877 11057038.2 11636030.7 10887874.6 9440253.9 11199697 9447219.4 8944355 4433442 1811304.4 2771217.1 6437429.6 6883942.5 8261750.5 8972520.9 9923165.1 9207293 8430583.5 9303100.2 8800186.5 11295951.5 8955246.3 9059937.7 8767603.1 9382354.2 7769398.6 8947773.1 9328876.4 8559131.9 4222647.4 3052591.4 1811304.9 4728164 128.9508_290.9 C11149 Dichloroacetate M+H Unique NA 128.9508 290.9 2 128.9535_17.2 644329.1 765865.6 716505.6 727427.6 889409.6 967771.1 980655.8 931663.7 968841.6 964285.8 959015.2 941126.1 972180 1004289.4 1008170.1 996895.3 1045487.6 1016101.4 1038719.5 966066.3 992918.5 1038463.6 1060000 1013245.1 1062532.3 927075.6 871196.9 893636.7 1059302.5 1020186 1039579.5 1094414.7 1103024.5 1077373.4 1012309 1096517.9 1106583.4 1065501.1 1065316.7 584600.5 633596 614760.4 616342.8 673298.9 670087.7 650468 685148 703033.7 683225.7 664344 591920.9 579772.5 434560.1 905411.5 535418.6 803972.8 872352.6 912568.3 859302.7 882186.2 947523.2 919046.7 917853.6 921042.4 982596.7 937316.1 983501.1 960655.6 1010265.9 1076557.2 1067852.2 1090372.6 1028145.2 927949.9 556453.4 437164.4 739484.3 730763.7 738248 798253.2 864670.6 774112.2 801148.6 801066.1 867999.2 975654.2 882843.7 1010326.1 899590.9 931132 957225.1 936746.3 943577 1040371.2 1083724.9 1041443.4 1075172.1 949477.2 943602.6 786789 519019.8 534790.7 585845.2 790375.5 883886.5 765673.1 781043.3 812497.2 803886.3 817113.4 814179.5 870398.3 821587.9 913804.4 856818.2 902223.3 957196 966478.8 950659.3 987529.1 1001479.6 955673.9 972273.6 851096.8 932119.5 1019547.7 1432981.9 1040501.7 1052049.7 1033889.4 1003774.6 1053091.3 1042775.3 990919.5 947008.9 1007915.4 1020344.9 1323055.7 1113177.8 1094721.1 1050655.1 1034213.4 1090198.3 1053211.2 976531.6 1003660.6 825457.3 723347.4 648664 605227.7 600967.9 826123.7 797304.2 913196.9 804336.9 921794 868057.6 890322.1 1007065.8 982566.3 949558.7 1009797.7 1032866.7 901991.1 1014956.4 850090.2 1022481.8 1002717.6 1020960.2 1026981.4 1049881.3 934855.2 1003456 775710.2 935363.4 963720.6 1048328.3 1044671.5 954651.7 862045.1 885229.4 939803.3 900453.1 923454.6 872907.7 900031.9 825828.7 907527.2 884105.3 910538 891874.2 936817.5 959246.1 966023.5 944203.5 984963.1 771276.3 1828202.9 816615.8 851291.8 906137 900602.5 995409.5 1051690.7 1035745.3 1021504.4 1087933 838269.9 678939.7 688666.8 689882.8 699785.8 715680.9 724351 732607.8 783882.5 780899.7 804150.5 800125.8 802951 822344.9 847019.1 766197.5 722844 814719.4 898638.4 884122.6 908064.4 907273.7 913858.8 916446.4 918376.5 943803.6 927522 1821822.3 1029737 1026653.6 986970.4 1004936.3 1126107.3 1022947.5 1032813.4 1055458.7 947235.1 944426.4 924581.8 1088793.5 128.9535_17.2 C12603 Sodium bicarbonate;Sodium hydrogencarbonate M+2Na-H Unique NA 128.9535 17.2 4 129.0201_98.8 0 2676557.6 2373431.2 2369498 626830.3 570441.7 811973.2 960372.9 893639.2 722674.6 575618.1 307136.8 280142 1722481.8 737442.9 2220567.3 746062.6 763906.3 913807.2 782341.8 843519.7 716454.3 483560 722979.9 657980.5 2702147 2293805.2 327917.9 1101144.1 806064.6 586707.4 337867.5 734628.7 633580.9 852887.6 620750.4 1022159 772914.1 865413.1 576876.1 748937.2 894976.8 595138.2 850545.5 922490.7 1003839.4 1130057.4 636449.2 1713483.1 1599763.8 3874689.9 3624172.6 2885898.8 2702620.1 623532.2 1115721 732081 617385.7 661752.3 1598507.1 682443.2 554732.3 696760.1 820578.9 853564.8 701384.1 696151.9 573252.5 512908.1 803941.2 3530185.5 441313.6 596621.9 572163.7 2563830.7 2888955.6 694801.2 878504.4 647478.5 653441 636840.3 793601.3 1023260.3 760126.3 1182133.7 588582.6 587854.1 661151.8 623134.1 469679.6 713139.3 562561.6 1196344 648687.7 811900.4 748286.9 591731.1 1719892.8 1816130.9 2790676.6 3787540.5 2314264.3 2024002.9 683676.2 642125 598273.3 954221 572812.8 668270.4 836684.6 954175.9 1019944.7 1035506.4 789150.8 853691.2 832887.6 654959.4 886382.6 577851.1 627290 670194.3 856119.3 581256.3 1972174 870975.7 757008.1 1325931.1 717253.8 719462.3 810924.3 483263 614270 988719.1 796963.7 402364.4 585054.6 669651.5 1163397.3 602222.4 732495.6 725887.2 591960.4 822765.9 618960.7 754092.8 909547 2846240.7 2605504.7 4260438.4 1437054.1 1317018.1 0 0 877506.1 675835 540805 909631.2 646795.9 1705585.2 494785 737230.4 582098.4 2042023.1 1203746.9 1638951.7 859572.6 672173.4 0 829743.7 705443 1021154.9 950206.5 748661.1 1749597.5 668125.4 3811679 682437.8 627229.4 710024.8 977730.8 5061132.5 0 651314.2 636325.5 883224.1 1141108.7 706853.7 0 814888.8 646476.4 0 672462.4 0 655494.2 691287.7 0 1456145.6 732279.2 1729814.2 3355880.2 1650997.4 2926699.2 2353777 550003.6 514888.1 791655.1 732873.2 1057510.2 451491.8 1651709.1 586862.2 631844.3 0 661427.9 474687.3 718039.9 544146.6 724161 454945.6 745185.2 1619173 825152.8 2919718.5 2488941.4 667061.1 1755158.6 526172.7 1756703.7 460787.4 500418.4 643379.7 427409.8 666147.4 416213.6 870013.5 900021.1 657591.8 767198.3 470794.1 823637.8 2256851.7 782683.2 595935 1136750.5 964610.9 1467090.9 498462.4 129.0201_98.8 C11214 Thiocarbohydrazide;13-Diamino-2-thiourea M+Na Unique NA 129.0201 98.8 2 129.0522_259.2 2438865.6 1233306 844750.9 2203727 998457.5 1301925.8 1660740.6 2343920.6 1854552.6 1275463.7 1131414.2 2358829.7 2750735.9 2350352.4 3430541.4 1625901.6 2476781.4 1144099 1073344 2863053.1 2800101 1366624.4 1819492.6 2561505.4 1760759.8 2055413.3 1387173.3 953237.6 805169.5 1534033.8 2680349.9 1999373.6 1942422.5 2740705.9 535811.7 1859935.8 3061227.1 3489866.1 1583510.9 2118335.9 2666968.3 1641037.7 1912929.4 1577261.9 2428876.8 1667941.6 1820297.7 1408642.5 675126.9 1457188.3 1181809.7 586934.7 567115 569214.3 1382249 1480419.2 1257650.3 2288472 892885.1 1853110.4 1750297.8 1807102 525852.9 979606.8 1435713.4 2069577 1371808.3 1131092.5 1103786.9 2080382.6 2368281.6 3375647.3 3171868.4 3030834.2 1475730.5 1482940 2151495.8 2047107.9 3087223.7 2715493.2 1381983.4 1426075.6 2271078.8 1822648.2 3075634.8 1543609.4 1656388.1 2512386.4 2451320.2 1865205.2 2108452.2 1441231.1 2504250.9 1669066.2 2239986.8 3086656.9 2815758.1 1791603.5 2146630.6 1692379.3 2098242.6 1261351.5 1896818.5 3073218.7 2936482 4066001 3300917.2 3050283.6 2070276.8 2382986.4 1353352.9 2774798.3 2841775.5 1953225.6 1221495.3 2776272.8 1157814.2 1387379.9 2163240.3 2336922.4 2197255.6 1953805.8 1580228.6 1133310.3 2597726.1 1471274.9 1066426.2 1542144.5 1898248.1 1393292.5 1955115 1060777.5 2155381.8 2098531.8 1265620.1 1261230.1 1780091.6 1063320.8 785585.5 802383.2 1482969.7 2253096.1 2022297 1697795.9 1680450.7 1628912.7 808114 1253758.1 1128765.9 1033648.8 1243622.9 1392757.5 1306135.2 1451501.9 1020295.4 650232.8 1787867.8 3248570 1656989 1481761.5 1566861.3 2375191.6 1821452.1 854481.2 2002737.1 1331369.7 1935212.8 1953883.3 1937800.6 2423393.9 2613835 1387070.8 3355159.9 1258761.5 1588845.4 689527.2 756243.1 2144012.6 2077164.7 1614296.1 1667818.2 1987818.7 2683182.9 783915 1171035.1 2118986.2 2986078.4 1149291.4 2718652.6 1894692.8 1898234.7 2972458.9 3293490.9 2207605.6 3005933.2 1686563.6 1434749.2 1884130.6 1747670.8 1031477.6 1781153.1 1068264.6 1953027.1 419134.1 1057939.3 931295.7 554569.7 1271564.6 1694971.4 1127840.1 2203936.2 1584190.9 1397331.9 2517103 2661165.4 1234937.2 1959965 1762354.5 2245551.1 2527699.2 1629621.1 2947002.7 1630465.9 1185544.6 3016753.1 1506524.2 2301046.3 2935707.8 2132777.2 2153551.4 2260711.3 1867809.3 2011784 2788043.1 1278334 3011220.5 2580699.9 2856654.8 2719435 2435991.7 2689854.8 1992654.6 3007047 2005609.3 1516312.1 644390.3 2762452.9 129.0522_259.2 C06178;C17368 1-Methylpyrrolinium;1-Methyl-delta(1)-pyrrolinium;8-Dehydroxythienamycin;8-Deshydroxythienamycin;Deshydroxythienamycin;NS-5 M+2Na-H;M+2H Multiple NA;NA 129.0522 259.2 4;4 129.0546_228.4 1034076.7 1136934.7 1433630.3 1229338.4 1205163.7 926304 1097963.1 1243631.6 941913.6 802811.9 755825.4 1134429.3 1027677.5 942978.6 872818.4 841968.6 1018350.4 1079089.4 939514.8 1430468 1603021.9 1263525.5 575113 1213638.6 913014.2 1537766 1491728.5 676700 904193.9 496691.3 723618.7 975826.6 504299.7 679047.8 953012.7 887947.5 1005627.5 923426.3 1161862.8 1162915.8 753182.4 540750.5 1450201.2 1555382.6 634357.8 498263.1 1463980.3 526527.8 2264177.7 995551.5 1299610 1066652.4 1984875 1177901.4 908264 1163505.7 1209521.8 872943.7 755250.4 1580739 975304.3 1007173 1325949.8 1348157.3 917310.1 1363245.5 764124.9 514384.9 496867.9 1234082.5 1050419.5 1050075.1 1094339.3 780177.3 1039685.7 1141649.2 1422906 732748.4 993165.4 338156.6 1008005.7 627936.8 819488.3 526203 1428836.6 580003.8 812888.9 808187.6 738930.6 1491348.7 981786.7 687640.3 1308145.6 1607731.1 732503.5 1194853.5 523647.8 1095213.3 1712642.9 1087995.8 1237059.8 698024.9 1442306.4 653087 555434.3 1087710.9 908699.3 1207425.8 795098.4 1056650.4 1235358.2 624362.9 1291463.1 1331723.7 1583988.1 1284807 625832.8 1096060.2 789863.1 1054317.1 840242.1 1597391.8 614206 1812326 1035986.6 1064154.9 1046676.2 573004.4 1089910.1 1096252.7 1208177.6 823673.3 590138.4 669898.6 1149796.5 740579.6 736440.4 1001540.1 1305151.6 680053.1 564735.9 790296 1774572.6 1233925.1 1041071.7 1483813.9 1110973.9 1628483.7 1655928.3 578205.9 1042901 1315535.1 1123400.1 1112976.6 871766.4 1897002.7 642129.7 716887.5 1322944.5 1113809 1169843.6 878173 1051347.4 625541.4 1248752 1062994.6 1085734.7 973784.8 1039746.7 551097 1439827.8 1399455.6 1098897.1 1134243.9 1319595.5 650247.3 724897 710850.4 772904.1 1033418.9 1066597.7 1013863.4 1375391.9 793704.1 934645.1 1267231.7 585527 1119815 777220.3 1266578.2 1124764.3 1032049.4 1142332.1 880032.5 1758979.9 964484.6 1628779 894109.6 2322922 1590688.5 1850579 259957.2 707714 1186730.9 1057554.9 1589195.8 960218 745912.1 919469.4 1311599 1043141.3 880871.8 340600.3 787631.4 607451.9 1432303.3 1829929.3 886971.9 1293205 985285.6 1283340 1507748.3 1036115 621683.4 1261715 1007763.2 1108400.9 866010.4 660186.4 1205719.7 1220600.7 1606009.4 1217370 769471.7 911875.8 1208865.6 927517.6 1210529.6 726013.9 1168775.5 1518255.2 839047.6 940785.5 1518779.9 699532 767470.7 1155275.9 129.0546_228.4 C01125;C06719;C06761;C11354;C20240;C20443;C20717 Dihydro-44-dimethyl-23-furandione;2-Dehydropantoyl lactone;2-Dehydropantolactone;Dihydrophloroglucinol;(4E)-2-Oxohexenoic acid;2-Oxohex-trans-4-enoate;2-Hydroxy-cis-hex-24-dienoate;(2Z4Z)-2-Hydroxyhexa-24-dienoate;(2Z4Z)-2-Hydroxyhexa-24-dienoic acid;5-Hydroxymethylfurfuryl alcohol;25-Bis(hydroxymethyl)furan;4-Hydroxy-25-dimethylfuran-3(2H)-one;Dimethylhydroxy furanone M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA;NA 129.0546 228.4 3;3;3;3;3;3;3 129.0547_17.1 509384.1 305693.8 335267.5 91423.6 267226.3 369864.5 380810.9 417923.7 398491.6 550756.8 312154.2 300984.9 534235.1 310380.8 454065.7 569566.7 400245.6 637946.4 452911.4 474810 422662.9 513765.2 573855.6 446213.2 731101.7 377442.5 338059.7 949745.8 497760 536623 409953.3 631964 560983.7 563963 352934.9 575161.4 653880 619539.8 520029.1 480284.2 477239.2 506873.1 427081.9 526103.7 516507.4 612006.8 591305.6 617291.6 495553.7 449367.1 540405.6 353060.2 373306 428795.9 478599.9 425401.6 433042.6 449408.4 300052 389079.7 523637.5 426303.8 372117.5 480917.5 742588.6 434920.8 418310.3 416503.3 451684.1 946815.9 467088.1 463415.7 417673 967885.7 264565.7 274447.6 712794.5 504674.3 591419 502444.7 725255.5 510532.4 416216.4 433444.2 383985.3 493522.2 458711.8 513792.2 583988 441218.8 467586 963807.1 508424.7 521593.4 404741.7 492710.5 401404.2 447008.2 504907.3 427010.5 331868.3 409979.5 307968.5 586622.8 434063.1 404632.3 466410.1 322962.5 605155 951569 510439.6 603969.7 503249.3 577037.9 688179.7 557692.2 576989.9 342587 598035.4 570158.2 464524.7 459762.3 425495.2 407853.4 423718.2 403945.3 660815.9 109639.6 104497 467734.3 532332.5 564293.9 569193.2 575927.6 590722.8 618330 363240.7 506903.3 802639.5 466973.8 349193.7 513232.4 585738.1 486592.9 458431.6 505230.1 388128.2 476991.5 507652.2 401743.9 450963.6 298182.8 457631.3 636639.1 510114.4 546626 448144.7 766822.2 469817.7 413617.5 508227.3 345152.4 403166.7 725226.4 361815.7 539329.1 517447.8 572561.5 182862.7 666333.8 446046.9 556965.2 341512.2 512426.9 293483.1 563453 529509.2 565542.3 428502.3 496460.4 546207.4 474328.4 536516.9 373001.2 587453.4 439111.1 404377.9 990698.4 1035496.7 465248.2 399164.1 560817.1 318237.9 573278.5 541703.6 455808.7 400758.2 500910.5 512292.8 938558.4 377945.8 344584 595398.1 597759.5 583470.6 399402.7 298409.3 523962.2 473006.7 573428.9 720514.7 561152.1 341958.4 532782.9 454218.9 215868.8 531854.3 445797.6 514284.4 497838.6 306636.2 452818.4 399477.7 297753.8 403914.4 496812.9 441799.7 464200.9 736870.5 394393.5 557386.1 488308.4 299626.7 526757.6 660603.4 506160.7 639065.4 805126.9 466620.4 465900 605345.8 473784 670680.2 377181.8 402621.2 320078.3 704158.9 129.0547_17.1 C01125;C06719;C06761;C11354;C20240;C20443;C20717 Dihydro-44-dimethyl-23-furandione;2-Dehydropantoyl lactone;2-Dehydropantolactone;Dihydrophloroglucinol;(4E)-2-Oxohexenoic acid;2-Oxohex-trans-4-enoate;2-Hydroxy-cis-hex-24-dienoate;(2Z4Z)-2-Hydroxyhexa-24-dienoate;(2Z4Z)-2-Hydroxyhexa-24-dienoic acid;5-Hydroxymethylfurfuryl alcohol;25-Bis(hydroxymethyl)furan;4-Hydroxy-25-dimethylfuran-3(2H)-one;Dimethylhydroxy furanone M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA;NA 129.0547 17.1 3;3;3;3;3;3;3 129.0658_60.5 72878010.5 60678816.3 75411931.2 78264971.5 292643285 81387835.3 36629630.5 35086176.2 148764409.2 125193240.7 34381240.2 190257343.6 159806211.3 103231200.2 43905135.8 45104182 95132728.4 299721379.7 377525524.1 27895442.3 113005216.8 133276462.2 30998718 134262756.4 103491222.4 82322326.3 79375151.1 391982108.3 177526048.6 44028369.2 99008316.7 41781981.2 55838759 86656950.7 137370400.6 55089909.8 109572027.7 104590628.1 80801946.6 159695302.6 110226059 172750715.3 40815702.9 24925946.8 128093775.6 92921933.2 56033643.9 77999087.5 72988809.3 75198466.1 59139524.1 81578879 113351803.5 118688300.1 78525905.2 84219925.2 145629523.8 154807983.6 121769565.6 181893385.5 248144137.6 101467687.9 88699895.1 79864015.1 269412617.2 29962220.2 41583456.6 29868881.2 136583100.6 84534786 105069809.4 98820533.2 77164627.5 105093891.2 104877996.7 103494673.4 102968282.7 102375745 90748750.6 56827658.7 187040113.6 61567884.8 478179234.5 23354710.4 73709247.2 37201232.9 72728383.9 322486472.2 160516881.5 43530870.9 37816683.2 139531002.8 33781338.9 83851961.9 26302600.4 80190324.2 52662027.5 72212978.2 70474285.6 70207311.6 56419753.4 70525837 64010124.6 333484756.7 132307122 89693683.7 82038791.1 263295389.8 30921018.7 129401624.3 287015156 135585646.4 258856854.8 154454371 44983789.2 86719868.5 271032888.7 44519689.5 228052937.3 51257481.1 220960968.8 66753026.7 70197459.8 64379306.2 48567671 13371664.6 143779285.5 67483984.9 35286664.8 104705450.8 36689489.1 188216890.1 79292380.4 116753590.7 59109658.3 208880999.9 78974956.9 35192246.6 59340721.6 23071885 64236190 95679630 246462667.9 60085018.2 64486872.8 27412457.3 132688205.5 127707165.2 96264819.1 75789513.5 124393595.8 51393598 142652214 102986840.8 61584850.8 47918928.4 49093630.3 65948728.8 65572183 51686447.4 233829050.7 101088830.5 39814695.6 45196662.9 129677874.5 159784808.7 64991470.2 49359911.6 57804401.3 50224673.7 37436857.5 103057133.7 251752923.9 121057016.1 60714937.5 48403649.1 39117015.5 56446147.1 253912325.6 203015884.4 67146160.2 142618261.1 52034023.3 48486805.4 80408940.5 71403109.8 397839286 88635712.3 281990555.8 59130919.2 89851609.2 68026145.6 146508103.1 86274237.8 376561835.7 172235902.2 108715859.8 67231749.5 70771787.3 73856453.4 79988316.2 87280910.3 103249045.9 32110155.8 93633468.6 111881068.8 161208444 26395939.2 63633586.6 248273260 208044526.7 173333461.1 181473054.7 33551650.8 37226268.6 188697152 68753439.1 316756196.2 31487363.4 90919839.6 54219635.8 167383582.8 105517118.8 101965026.5 40511515.4 156572233.8 104742657.8 30937694 36345934.4 253118593.8 289648201.8 218222770.6 25499835.9 34505875.8 22404633.6 133658765 138820956.6 139496484.8 208364819.5 27701561.2 32423296.9 22357048.5 31791400.6 77185163.4 66790320.5 61995187.7 73656130.4 129.0658_60.5 C00906;C05715;C05717 56-Dihydrothymine;Dihydrothymine;56-Dihydro-5-methyluracil;gamma-Amino-gamma-cyanobutanoate;4-Amino-4-cyanobutanoic acid;alpha-Amino-gamma-cyanobutanoate;2-Amino-4-cyanobutanoic acid M+H;M+H;M+H Multiple InChIKey=NBAKTGXDIBVZOO-UHFFFAOYSA-N;NA;NA 129.0658 60.5 2;2;2 129.1022_220 1047992 4792365 2368927.3 5403595.5 1268028.4 1138815.4 3402112.1 192336.2 2746079 1960769.7 1999397.9 3573639.2 1363194.2 1507047.5 1105879.4 2286803.5 1960781.5 1725054.9 1908749.5 2003448.8 2469094.7 2668835.2 2038413.4 5827016.7 2701813.5 3912367.2 2767806.4 2177673.4 3430527.3 2780716.3 3195201.6 3220035.9 2059636.1 3670379.3 4943971.9 4576166.8 1734590.8 1596619.6 5442408.9 269564.5 4397314.3 908598.9 3202986.1 1569820.3 2118213.1 4221400.9 1499518.3 4022001 1436549.1 875358.8 1516866.4 2413053.5 2102964.9 1744729.1 3128590.8 3473501.9 3470240.1 4602109.4 5330609.7 2714620 4403137.3 4807538.3 5861573 2671440.4 3526829.3 4702438.8 5823152.2 4046822.6 3698772.6 3349961.7 4487625.7 2042888.8 5347739 3488470 1585276.6 2268470.8 2622392.6 0 2723366.3 816146.5 3356622.5 3386779.9 3120242.7 1248646.8 1083759.6 2842855.5 0 1272538.2 1116358.7 740125.9 1510879 2315755.9 2162615.5 1363719.7 1561774.7 1581036.8 1671020.5 1430249.6 1489936.5 1868054.8 2212726.3 1655191.4 1600614.3 1660604 1862048.9 1586306.1 2447658.3 1117377 1747424.7 1797885 1408633.3 1726604.6 4824892.3 2690397.2 824906.3 1595733.7 713697.1 1841274.2 1768553.2 1425118.8 2300807.5 3133870.3 2130862.4 1812113.8 2605077.3 1913495.6 1366920 1395552.7 3921611.2 992181.9 3281076 1449404.2 1202153.3 2598192.5 2727553.6 2763493.2 5507547.1 1364585.2 5437576 2724010.4 7285630.6 3632332.8 4268798.3 4623382.6 722639.1 2701111.5 2685529.9 2429263.2 2721669.3 1125652.4 5732736.9 1336870.2 3105907.1 2450253.6 3863548.8 3508418.7 3990368.8 1372395.2 3101795.3 1376569.4 1404838 1433908.5 769607.1 1516315 941072.8 1431201.1 2249137.8 2940372.5 2197450.6 1087559.2 2168858.5 2222486.8 5603655.5 1927884.7 3853782.2 2499423.2 1528587.5 2368973.1 5380624.1 3555688 1317338 2459874.4 2343951.5 2950487.7 1243123.9 1078816 1531082.2 1946903.4 2301870.1 4119114.4 2227227.2 2157971.4 2313136.3 2416479.4 2137252 1944778.5 966620.7 2301240.8 3630377.6 2490413.1 3186643.1 3928792.1 2248679.2 4499702.6 2984436.6 2086859.2 2193402.1 4764292.7 4198089.2 2118189.6 2060041.1 853252.1 5620211.4 2874946.5 978198.7 2198869.3 980328.3 2527198.5 2181123.1 2463862.2 1298940.6 1070619 1922762.6 3803967.6 1595164.4 1484931.9 2937455.5 1792800.9 3328205.4 2652337.6 893105.4 2455582.4 1726350.9 3323201.3 2713817.4 1373257.6 1865180.5 1251109.7 1810631.5 3666002.5 5178180.7 2033186.6 1026799.5 886191.2 2525287.2 1506886.8 1228559.7 129.1022_220 C02837;C05328;C19809 L-Lysine 16-lactam;L-2-Aminohexano-6-lactam;L-alpha-Aminocaprolactam;(S)-2-Aminohexano-6-lactam;D-2-Aminohexano-6-lactam;(R)-2-Aminohexano-6-lactam;(S)-Piperidine-2-carboxamide M+H;M+H;M+H Multiple NA;NA;NA 129.1022 220 3;3;3 129.1022_95 7379320.5 11413709.7 7439855.4 6736440.4 10565285.7 10072989.4 13411578.8 9170016.4 12117353.8 8112457.7 12012023.5 7191586.4 5858183.9 12151350.1 9985294.7 6529445.3 9073468.6 12737754.9 10201520.5 13564822.5 10377378 11202160.3 10487845.6 8184624.9 10590327.6 10152016.3 8741742.2 11041796.5 19682993.8 12352930.1 13354802.2 11735265.1 5770776 7063687.1 16055969.9 7098377.4 5146296.7 8817192.8 12201534.8 7319942.7 5173259.8 8025413.9 11507228.3 11989792.2 9436934.2 16631567.4 13060281.6 14000781.9 4829578.9 4758328 16542041.2 15864196.5 15156926 16280946.1 9345045.4 8216097.2 8959985.9 9962634.1 7997443.7 10268527.7 12485316.7 16730149.8 11789880.1 9029873 14973463.4 15069622.1 16614793 10239942.6 12250924.4 14993485.2 10705678 8359134.7 9512793 13989852.6 10345532.1 13862646.4 8524920.4 14868237.2 7579069.8 13069693 6799754.2 15721649.2 17334481.1 10463121.6 8844297.2 14779529.7 8070587.5 7740217.9 8492872.2 5435549.6 8971874.1 4155593.6 5751210.4 8570178.1 11687399.8 8672380.2 10114225.1 5777936.9 5621563.9 13076006.3 14314729.6 8273748.4 8032171.4 11196775.8 10113855.7 8070053.6 14139772.5 9519489.3 9506749.3 16421508.3 14183361.2 10894639.8 15775813.5 15026955.7 15211328.8 6601823.3 8875852.2 7708805.1 8628136.7 8544339.8 6931383.1 12646446.5 7789287.7 7110576.2 10749216.2 9318646.7 10010710.7 8801913.6 9061521.5 11336069.8 7540204.2 7529379.7 9396901.7 10854370.1 7141835.1 7629333.8 10079511.5 15741569.8 9603890.9 8981623.7 9408412.9 6589161.6 8284678.5 7374148.3 10398446.3 16048498.3 10986893.1 11181150 25979077 13987974.1 13002121.2 1637298.2 7097990.1 6150587.1 12964983.9 5472479.3 6006296.9 7942397.7 5195025.4 11863676.2 10336067 11179885.1 5867059.1 6727402.2 9250287.7 14758907.9 10769952 10459803.9 10270896.2 9106138.8 9789953 9627299.7 9611380.4 16024771.5 2817312.5 8544685.9 12247501.8 16022108 11256027.9 16638383.1 17595522.1 9124023.1 9486928.2 8847025.5 12640880.9 10495995.8 11939240.1 7285102.4 13276038.7 8598341.5 9550445.9 12502608.4 9542579.4 14553865 10371144.3 12347929.8 8542700.2 5150724.4 10995359.9 14062506.5 6943682.3 6578932 11350109.5 10913503.5 15764684.3 13697304.3 14154526.8 14903391.3 12698918.3 5669183.2 10537389.1 10289713.6 12183347.5 17802689.3 11787418.5 13130801.4 11451350.6 11344263.4 9036042.2 15287698.2 13390260.8 17161029.2 10539696.1 8889686.5 13844784 12722759.6 14767885 10503137.7 7481477.5 10843517.9 10672721.6 9354675.1 7469035.5 5848742.9 12387106.2 6766298.2 5822615.9 11084650.7 4577908 8831637.4 7020596.2 10027101.4 7915225.6 4573050.6 5348191.5 6466671.3 5559807.8 129.1022_95 C02837;C05328;C19809 L-Lysine 16-lactam;L-2-Aminohexano-6-lactam;L-alpha-Aminocaprolactam;(S)-2-Aminohexano-6-lactam;D-2-Aminohexano-6-lactam;(R)-2-Aminohexano-6-lactam;(S)-Piperidine-2-carboxamide M+H;M+H;M+H Multiple NA;NA;NA 129.1022 95 3;3;3 129.1104_221.2 928157.7 2178928.3 1001103.8 1022087.9 645338.6 1064783.5 623564.1 877734.2 1535761.8 1312294.9 1183991.1 1399029.9 525775.2 585888.3 1802521.3 1191315.8 580531.2 689221.2 1142715.9 895950 1078991.5 496916.6 766092.4 921856.4 1090514 1123766.2 1222963.4 1154439 690384.3 624795.6 144375.6 1111355.3 981650.8 1567265.9 1613056.5 1601133.2 1365794 1269300.7 1854662.2 860830.3 1146338.2 740594.4 1170788.9 1124555.8 1543545.8 762245.4 611396.5 1412772 1117873.5 1287898 821651 1083559.5 1106123.9 1829700.9 1409125.4 880255.2 1766151.3 683978.3 1014154.6 1528262.1 546006.6 789572.5 1064903.3 1192944.1 810070 1061483.5 686444.1 654908.7 1278161.4 1388681.9 441537.9 1244979.9 844310.9 566716.8 1208412.9 1817493.5 1462754.5 1042150.4 1184309.4 1044808.3 902284.3 1050482.9 2108289 805399 1258885.6 813712.2 972741.5 805533.9 718407 620588.7 1065007.5 1279584 825817.7 689196.5 219363.2 1293596.2 475107.8 1388754 1085628 1272966.5 1872108 996591.7 1529805.3 1136460.1 1152257.2 248885.9 2218463.3 483083.9 958711.5 983978.5 1108938.4 1434964.7 1272213.9 954639.3 813267.5 644380.2 812646 1336468.4 887935.8 1040714.6 1424578.2 1557475.6 1002421.4 1127515.2 1264359.6 951207.1 1020784.4 801370.1 740216.8 738054.2 1154931.3 1004323.8 935110.4 1050283.3 213503.9 654515.9 1078392.4 1048099.1 661631.4 1341284.7 721443.4 564661.5 858010.5 884867.5 1725382.1 1387203 1039384.2 1102744.1 1670188.2 1213407.9 1243675.6 869898.5 1182726.4 715446.5 733334.8 449234.2 699638.2 226923.7 1056946.1 361730.9 1679973.1 1207821 736206.5 1075818 1029130.3 779943.4 622928.6 1074816.3 1108893.7 909701.5 1257816.8 1616246.7 1092753.8 1186780.7 1305422.4 1140982.2 535337.4 510187 716396.6 1025399.7 1242346.7 1892725.7 1515242 1520861.4 534672.9 1523021.3 897568.7 982152.2 1016292.1 1036860.2 1842982.4 1102831.9 1444332.8 498635.7 944072.7 1138702.2 1973980.6 1170651 1298791.3 1127670.6 1400546.9 1222704.9 712181.4 1147712.6 810517.3 970812 1029222.6 802269.3 814667.9 1144818.7 1250374.9 1220857 840188.5 1470048.7 1613967.4 1281262.6 1847220.5 1077487.2 756900.6 1417249.7 1393016.6 1776374.3 872163.9 1937842.3 736045.5 1097954.3 1451201.2 1115647.6 708348.1 1697835.3 929054.3 654751.7 738590.5 389827.3 829878.2 872438.4 847852.4 595885.7 496448.1 669197.5 816946.7 1916015 744974.5 1515938.1 710165.6 393941.3 1462775.7 129.1104_221.2 - - - - - 129.1104 221.2 4 129.1135_81.3 1636384.3 1414298.9 1774079.7 1513255.4 810514.6 1457856.4 1256740.5 1462743.3 1878494.1 1176374 1264200.9 672743.8 1316315.5 1230937.5 921860 995421.1 2025689.6 669607.8 1801978 1463401.7 699323.2 1648768.9 1330927.8 2154014.2 1277877.8 1734073.2 1783905.5 0 2366481.5 1643365.6 1875793.2 1280714.6 1242156.1 1371316.7 1407194.7 1371956 1804797.4 924868.4 1657063.7 687670.8 759319 830071.1 765592.7 1373225.8 916758.3 1678861.6 1800838.3 1989445 1548732.2 1342062.8 1792486.6 1850235 2481954.5 2452518.8 1178372.5 824451.2 1498673.5 1460158.1 1190119.2 1123220.2 1776116.2 2374363.4 1787200.6 947348.6 2329841.5 1891477 1729965.8 1497634.5 1419583.3 1788678.5 1749464.7 950104 1017545.5 1382135.6 1934062.6 2156418.6 1142195.6 1427452.8 1245578.1 1156937.3 1305069.7 1597729.3 2069806.1 976781.6 979184.6 1859069.4 1022421.1 1136318 1163982.8 915225.3 884778.9 799451.3 0 1187213.2 1416810.6 1399338.7 920258.3 1340331.7 1263024.4 1377857.3 1266503 1378292.6 1241106.4 1440510.9 1409702.8 1248680.2 1285287.1 913476.1 1217818.8 1958418.1 1556460.3 1665630.6 1528960.2 1146874.7 1633125.8 1022826 1553684.8 1615533.8 1208510.7 1397199.1 934963.8 2208595.4 1461068.4 1501190.9 1310918.4 552999.8 1647823 1564129.7 1140740.2 1663001.5 1217427.8 1347158.8 1394922.6 1377285.4 1084896.6 983584.8 1350575.6 0 1675874.5 1424525 1503109.5 1161221.9 1134360.6 1256011.9 1294955.9 965830.8 2641386.1 2823244.6 2868072.3 1499793.9 2920035.5 431496.4 1116815.7 811039.6 1264377.4 804327.3 1090715.9 1510107 947831.1 1336365.4 1261729.6 1144205 1052863.2 1243847.5 1114545.4 1379604.2 1028802.6 1224328.6 1833345.7 1893719.2 1584122.6 1665693.5 1009376.9 2628957.4 823128.9 1573342.6 1669056.3 1651769.9 1822119.4 1747057.4 1928735.2 851115.8 941577.8 1536246.3 1992181.4 1287734 1341057.4 1524146.5 1626107.9 1181652.9 1285329 1554312.1 1319817 2052265.3 1294837.4 1402727 1824318.3 1350316.2 1318333.3 1227510.5 1429202.4 1410014.2 1761799.2 1267597.4 1846626.3 1610965.1 1447348.7 1416109.4 1830319.5 880765 1253930.4 1498118.6 1239922.8 2354542.9 2613276.1 2192911.2 1629072.4 1504249.3 1445074.3 1777192.2 1827482.9 1373503.8 1745910.9 2021096.1 1372669.4 1694790.5 1890226.7 1794077.3 1567184.3 1009700.9 930402.1 220961.8 1144963.5 1469863.4 0 1497441.4 820300.9 1508008.5 956103.9 1071748 1079885.2 1204529.1 1292227.2 903266.7 976201.7 849641.1 1507979.8 129.1135_81.3 C00388 Histamine;1H-Imidazole-4-ethanamine;2-(4-Imidazolyl)ethylamine M+NH4 Unique InChIKey=NTYJJOPFIAHURM-UHFFFAOYSA-N 129.1135 81.3 1 129.1274_21.3 1560147.8 614997.8 4376588.5 4194618.2 539254.7 513399.4 522287.6 467446.5 470773.9 454836.5 471914.2 446020.4 485223.9 448469.2 532320.3 468630.9 454707.1 515317.8 521943.8 447496.3 563697.4 540487.4 446681.5 465549.8 503290.8 4093018.5 7238398.6 612142.7 497442.6 452829.7 1331599.6 1188452.2 476038.8 509569.1 770567.3 565815.2 464604.2 540545.8 481257.2 523390.6 1272165.9 518021.1 515050.3 505265 514767.1 522851 492459.2 525988.6 4246856.7 4195440.9 921701.9 1423390.6 3931074.3 3822443.1 138870.2 531560.6 130743.4 1984498.8 901776 85093.1 215900.1 177509.3 196863.5 112598.5 125216.9 233205.2 118707.3 166396.7 188704.6 228902.8 693003.1 275809.8 190815.2 177554.5 4859305.5 2735091.5 175198 118774.8 197215.2 185029.3 782628.6 803830.3 0 1069499 2503435 772435.3 3401800.6 141272.9 3851112.7 748748.5 197833.1 203986.3 572378.2 249200.2 427591.9 103637.2 699800.3 4057804.4 4438589.7 1992521.5 523382.3 4031809.2 4354993.2 1397299.2 219935.1 0 0 0 0 0 0 515438.2 0 958629.9 235082.7 22425.4 0 22784.6 1841426.2 191504.8 796897.1 14040.3 1455923.5 3509260 0 1636956.3 712232.3 0 1057334.2 1957113.4 765103.5 0 2629717.5 1293917 0 3772876.8 831153.7 0 1789190 802165.7 1058937.2 883601.1 1779253.4 3484871.2 1950269.4 1377935.3 4674114.4 3622059.2 1595817.2 1522377.2 5204065.3 3475638.7 40734.7 432552.9 123764.3 362150.6 1071404.3 472691.9 373045.7 1150189.1 0 943943.3 0 823093.9 2159741.4 0 1004997.4 0 3397.3 1347849.4 48363.9 0 0 4905318.1 3991180.4 721243.9 0 858092 0 1296375.8 0 2982327.8 753789 17117.3 257215.3 0 0 953481.5 0 1002700.3 1757114.1 1321518.8 0 858865.5 347365.8 969386.8 4388155.1 3628973.8 2043041.5 1624235.4 4459445.7 4225348.3 441946.1 802796.2 296485.7 331265.4 362545.7 349874 388690.4 363794.9 354098 351139.3 484549 821171.1 391482.3 281233.4 416652.4 0 279731 344480 338553.1 306904.5 4578715.2 4086095.7 338615.2 404582.4 2102725.5 311774.1 299286.2 711990.7 330874.7 302019.5 280620.5 328088.9 366633.5 779491.4 414874.5 509498.1 777165.7 401377.1 414423.5 533267.5 392798 5262067.8 4811746.9 2067315.9 1127568.3 129.1274_21.3 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 129.1274 21.3 3;3;3;3 129.5244_293 1304941.7 1514689 962473.5 981246.5 1253904 1970686.2 1893972.6 2134900.3 1833377.9 1729451.4 1936713.9 1642807.3 1538416.5 2067685.1 2197145.3 1936243.1 1136768.8 1902985.8 1756296.2 2070010 1402823.6 1572965 1548547.5 2056264.8 1505114.2 914892.9 841069.1 1309795.9 1612616.8 1345926.4 1563666.3 1171144.9 1448460.9 1477596.3 1699884.7 1470964.4 1294883.6 1186261.9 1302349.2 1570005.5 1401469.8 1331093 1378095.8 1282595.4 1271859.4 1168111.2 1398819.1 1361057.7 1000360.4 908167.2 1108304.8 2055510.4 0 0 2046103.4 1201369 1014761.7 1447101.9 1473141.1 2004333.8 1613336 1526024.4 1737862.4 1653374.5 1728517 1498335.3 1472278.2 1407439.3 1794725.5 1338821.8 1121778.5 1640576.3 1242492.2 1500468.6 2836476.4 0 1316391.4 1331554.9 1437228.5 1207313.7 1336540.3 1213580 1045327.6 1411618 1806878.3 1316791.9 1234934.8 1022041.1 1278140.9 1145711.1 1393330.7 1213160.6 1158733.5 1491677.3 1064345.1 1177159.8 1446489.7 1357572.8 1174900.6 833590.1 1626740.8 1351278.2 1834096.7 749615.6 900197.8 848731.5 1123406.5 972147.3 1184772.6 1418554.8 1762116.1 1252732.4 1916971.9 1369702 1122526.7 1453051.4 1378227.8 1592933.2 1479923.2 1789336.7 1596328.1 1651537.3 1544791.1 1156070 1303718.2 925776 887471.5 1367008.1 1239631.4 2167172.8 1402711.9 1265481.1 1477476.6 1654583.1 1172898.7 1533654.9 1055663.9 1768933.1 1410805 1277356.5 1810874.8 1534103.5 1807301.1 1470616.3 1673297.9 1195576.3 2378768.9 1487372.6 0 1346400.9 1431886.4 1625942.8 1300374.1 1489284 1949509.9 1512121.5 1120011 1832277.8 2133273.6 1602609.1 1451853.1 1227188.1 1430023.2 1588094.6 1319716.5 1572213.6 1506634.3 1595404.2 2081194 1206631.8 1050010.2 1178002.7 2051095.6 1470609.1 1280882.9 1200486.2 1110280.5 2164211.9 1282407.5 1236171 977028.5 1095274.3 1351951.3 836562.1 1222413 1178087.3 1029349.2 1572099.2 1620673.9 1039139.8 1007589.2 857118.9 1145485.1 1347746.8 1060767.4 1722526.1 1283256.2 824115.7 1734529.5 1552008 0 1404161.7 1381027.3 1524545.9 938223.1 1469198.1 601226.6 995319.1 1147418.3 1055458.3 1515154.6 1689713.2 1271234.7 1049000.2 962470.2 1079690.6 1772093 935008.6 1831378.7 1833841.9 1728134.3 1337806 0 0 1879256.8 1228941.9 1528637.7 1303448.4 1745764.1 853573.3 1868692.8 1512639.6 1302869.6 1642912.9 1922318.7 1683707.5 1475147.2 2031813.5 1323586.4 1129458 1509401.6 1321876.8 1801391.1 904533.8 1069927.6 770965.4 1542103.2 129.5244_293 C08397 5-(3-Buten-1-ynyl)-22-bithiophene;5-(3-Buten-1-ynyl)-22-bithienyl M+ACN+2H Unique NA 129.5244 293 4 129.5817_99.1 1971580.1 0 0 0 0 0 297496.2 0 0 0 878606 0 0 0 0 0 0 0 990760.8 0 0 0 0 969400.4 0 0 0 0 1493991.1 1644666.6 0 0 0 0 0 897218.7 687933.6 0 1270853 1085889 0 0 0 0 0 1613381.7 0 0 0 0 0 0 0 0 0 0 0 0 0 1046400.8 1155868.2 4797414.8 0 0 1090816.3 985156.7 379835.5 930213.8 638128.1 1439796.7 2517433.1 2069500.2 421347.2 462104.8 0 0 225884.3 992312.9 771456.4 27586.9 1096807.1 1154093.7 1705423.4 0 0 887027 0 0 206884 0 0 1450073.6 0 1414147.6 386091.4 580603.2 0 0 0 0 0 0 0 580163.3 796412.4 0 849119.4 854616.2 0 980513.4 374223.2 0 1128084.4 509722 1447984.5 0 996811.7 991361.8 0 0 0 2056165.8 0 0 0 0 1346016.6 0 988899.6 0 0 723846.7 0 0 0 1046408.2 949834.3 0 0 0 0 868542.7 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 1308316.6 883242.9 0 0 0 0 0 0 862097.9 0 0 0 0 0 0 0 0 522117.6 0 0 0 0 0 0 0 0 1279416.7 0 0 5919355.9 1421200.4 971398.3 742500.6 916369.8 0 0 861802 758568.8 879845.6 832966.9 0 849807.8 0 0 813203.1 1087131.9 0 0 1235197.4 1057130.1 1208932.5 0 0 1106976.8 0 0 0 0 0 0 0 924153.1 856583.5 0 0 0 0 0 0 0 0 129.5817_99.1 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+NH4;M+H+NH4;M+H+NH4 Multiple InChIKey=CCLQKVKJOGVQLU-QMMMGPOBSA-N;InChIKey=MYYIAHXIVFADCU-QMMMGPOBSA-N;NA 129.5817 99.1 4;4;4 129.6542_77.7 3145660.9 0 0 0 1113910.4 2852452.1 1035759.8 1036020.9 1870750.7 2759136.7 727519.3 706818 3750139.7 2193986.9 5461708.1 1556078.9 601198.6 1365949.6 754825 837802.4 1594129.8 1290606 2113883.4 0 1930110.9 0 0 1273317 899046.2 1920851.3 741259 1334821.3 1598549.6 2374940.1 1093865.2 1628949.4 808886.4 1434232.7 1751233.9 930330.7 741920.7 1352571.9 1226511.8 1372585.7 1835909.9 1316033.8 917583.3 1175036.5 0 0 0 0 550982.3 0 2356210.3 1369118 1979099.8 2210982.2 705648.7 2497495.2 966633.6 3682158 2215807.4 785835.9 2151269.2 1556800.1 1276204.5 1296947.1 1177528.5 945016.8 5735002.3 1485105.9 2640158.6 1590006.6 0 0 1242256.2 1524169.7 2112669.4 1010858.9 2741024 2110653.8 2348670.7 1564333.8 1456202.1 877678.2 655278.8 986103.1 1589840.5 825079.1 1585646.6 603546 753647.6 1270805.5 1158040.7 852395.8 765785.2 0 0 0 0 0 0 1292573.4 816124.4 4143716.3 4004766 2031481.8 1666100.2 1942964.8 1393849.6 2630251.3 1755695.6 884224.2 1024444.9 1433058.4 1739486.9 665145.3 926311.6 672093 1665022.2 1369006.5 2004147.7 0 2154856.5 543032 1745497.3 1945800.3 303152.2 1719267.1 4550092.7 1945831.2 1506991.5 1060521.5 1803522.1 2512652.4 733891 0 1244573.2 895835.6 786878 878612.8 1518685.3 1929067.2 1413923.2 2786775.7 481876.7 1363596 0 0 0 0 2493067.3 0 1703321.3 0 915605.2 1229181.9 0 1021500 1114797.1 1779724.8 0 2269420.3 744391.9 1956360.4 1426406.2 2267814.4 0 1442615.9 793305.2 903356.2 875711.2 0 0 1323626.2 1665134.8 1557217.5 1080522 1520334.1 1300014.8 6541366.1 1909639.3 1926473.8 1769266.1 1254001.5 1380270.7 2612996.9 1221995.8 975370.2 1239710.2 1680100.3 1083661.5 976447.8 3242338.2 1742553.1 0 0 0 0 0 0 1179875.4 1415504.4 700310.1 2771030.4 903088.2 872133.8 2437711.6 2476349.1 1577105.8 2708790.4 1765623.3 1298382.2 1263420.7 890903.1 938679.8 914155.8 1846283 847950.1 832994.9 1072386.6 0 0 1884189.8 3293381.1 0 1714295.2 1058983.7 874774.7 2136380.3 1117844.5 965293.9 3743.5 0 3628331.6 3696439.2 862289.5 1642548.1 566956 1744710.4 1930526.2 2934016.2 0 0 0 0 129.6542_77.7 - - - - - 129.6542 77.7 4 129.7257_265.2 417451.4 819857.3 553591.4 594152.9 1039298.7 305337.2 1031562.9 847809.7 415695 334789.8 762112.1 495586.4 677932.2 925082.8 382944.6 430050 867013.8 577990.8 596766.9 377582.5 371394.4 824961.9 504241.8 334545.2 542279.7 642721.2 515313.8 940518.2 661503.7 289801.8 267000.8 458958.9 540944.2 137844.6 581125.7 730290 423725 658843.6 693344.4 325986.2 508653 405378.6 858974.6 717936 570855 445628 420126.3 209204.9 620775.7 1059850.3 303880.6 910444 796154.2 614686.1 294756.9 279799.4 727946.4 855062.6 544883.3 514693.8 1033740.4 320146.1 1096740.5 694115.5 383595.6 656597.6 689291.4 649401.1 372924.3 516189.2 816842.3 627537.1 617452.5 554934 1224066.1 412429.3 309947.2 625353.4 437592.9 884695.8 419688.8 638892 506072.2 573042.9 314566.5 316215.4 443583.6 297885.9 299107.1 563641 430457 317696.1 658551 313391.3 702844.9 554076 542342.2 325165.7 368316.8 313232.2 413469.2 545353 343713 372267.3 605221.6 324694.8 822892 522951.1 558779.5 855098.8 274616.5 296160 840629.2 804608.7 378352.1 314860.1 784482 493789.1 506207.7 763248.3 471376 693681 474814.5 698301.8 361946.4 822282.1 470475.3 280918.5 1179730.3 272443.5 271625.2 418975.7 808402.5 529407.6 451371.6 638894.1 395771.3 623464 641142.7 336269.7 792478.7 971989.9 416158.8 911148.8 539692.8 634549 974654.8 959473.1 421324.1 268111.6 527930.1 862797.4 734337.5 450243.3 486808.4 706482.2 620234.3 767567 1024819 330950.2 654708.9 294057.2 818022.6 236007.6 467948.1 371969.8 384588.6 315320 397607.2 780415.1 766321 379255.6 744949.3 1340131.4 742554 333169.6 573037.6 472462.7 535064.3 336388.3 518972.2 489111.8 540997.4 351117.4 1074870 543036.8 797031.1 394778.1 597546.1 715032.1 601543.3 392559 391122.4 432106.8 911668.3 587680.9 367001 508894.1 493520 317376.3 603273.1 615315.6 449280.7 479837.8 819816.7 338015.6 591186.1 330469.6 311247.7 658415.6 620837.5 763874.6 740055.1 351879 437366.8 351594.8 275085 476891.1 466003.5 786422.2 494288.7 459511.8 1010359.1 643824.5 485418 560921.5 227404 277907.4 550227 542323.2 1124802.3 706102.8 228982.9 679722.2 602867.5 435136.5 735361.4 884175.5 581436.4 260767.7 693503.7 614305 544678.4 1162236.4 785105.5 554908.2 424558.9 129.7257_265.2 - - - - - 129.7257 265.2 4 129.9792_121.4 11251364.3 51774916 30571573 51654602.9 29746454.4 26628857.2 29668614.9 27556810.8 26850056.4 26711425.2 27517066.3 27253077.3 27003003.7 25895448.8 29001370.1 28575417.7 25257472.6 26247071.5 24884670.9 27746760 24721428.2 27246714.6 22717031.1 25679140.5 27975522.2 61089921.4 51189537.4 25602236 26767669.1 24878657 26546015.6 24073195.5 26777019.4 28734428.3 25368539.9 29889654.9 30407360.6 29907312.1 33054324.3 21259093.3 24191813.9 21499080.7 22195281.4 23569562.7 27959476.2 24889841.2 25369327.4 27736844.5 46811726.9 45332952.1 70271384.5 63906469.1 66356840 67511128.9 26828835.5 25243794.3 26675365 26793148.9 24492313.8 24439944.2 25958941.8 26413575.4 26287137 26338846.4 24566711 28415164.8 26530885.2 26132341.2 25385375.2 26030646.8 27450248.5 26419131.8 24872029.9 26216895 53692566.5 52891098.1 25731072.2 25139528.2 26060956.4 24593925.9 25681818.7 25297445.8 27678435.2 25947555.4 25993420 25490315.1 26450368 26174555.4 25618355.7 26883374.2 25550575.7 28054052.9 26219974 25096379.6 26950347.4 25008674.8 26344011.9 39438721.7 40097097.6 52397827.9 65051637.7 47422304.5 48790128.2 20585394.7 21193380.1 23367931.6 25268410.2 27984917 25127660.7 26736118.8 25350136.8 27814709.3 26457005.7 26127070.6 27343159.8 24490423.5 29029000.2 25578906.9 27116424.1 27765074.3 26453900.2 27017158.1 22816316 46710060.8 27848846.3 27752172.6 29386275.4 27061765.5 26143015.2 24214822.1 25585082.8 26291609.6 28568797.6 25539478.2 25481684.1 25132716.7 26294934.7 30848167.8 27374943.3 26274350.4 24317026.7 27656543.4 28211203.9 25600373.6 27660625.5 26279413.2 58989867.3 57800233.5 64984208.7 31187932.7 68176788.3 29557214.7 25124219.1 26096299.9 25173986.2 25819690.9 26608116.7 29171542.8 25654569.5 25495882.5 27434682.3 25886216.1 24071228.8 27456256.8 25357613 30076075.8 20889590.6 26081198.9 26712110.5 23153692.4 24895107.1 28042790.3 26758268.4 70482486.7 34113946.1 29120217.7 29268011.4 30843348.4 28151221.7 29766246.3 26929849 30251080.8 27811569.4 27606200.1 28936065.7 29660362.4 25757833.3 27275036.4 26577652.6 24235164.9 30683262 27720173.9 27727823.2 23033457.6 25263309.2 26116012.9 48286527.4 35718851.8 65607039.7 67719997.7 52098345.3 45775728.8 27733919.1 25853693.4 27630426.8 29098741.5 30725126 20540849.7 21454664.9 19778473.9 23249207 24523969.2 23579178.2 25899256.6 27686203.4 26154388.9 26139630.8 25221156.4 27137995.3 26312200 27463763.3 28440471.1 64538197.9 64181085.7 24960627.9 26541268.4 25266199.6 26756513.1 25902361.5 27976995 26613479.8 26373280.9 27134155.5 26044960.8 26007722.5 27338933.3 29525721.3 27999404.5 25979545 25101903.5 26928924.4 23224477.2 27229686.5 39015884.5 35296521.3 41094118.6 25074242.3 129.9792_121.4 - - - - - 129.9792 121.4 4 129.9792_295.5 4257627.6 7658019.8 7451681.8 6823805.6 5952543.7 4263046.1 6250224 6171933.6 6347389.7 6285368.7 6519481.3 6871933.3 6854397.8 6088749.4 7017488.6 7274637.8 7129841.6 6626320.6 6412086.1 5541692.3 5610840.2 5624445.8 6506137.3 5580970 6401899.6 9152422.8 9021678.4 5502783.2 5673058 6331230.5 6068229.1 6477137.8 6804152.8 7717309.9 8176138.3 5881393.7 8640959.9 8441296.1 7705609.9 5754240.2 5545074.8 6704914.9 5748531.1 6660222.6 5790127.4 5741717.3 7545507.1 6543262.4 9387668.3 9226222.7 8918719 6089186.2 6771990.2 4424506.7 4776260.8 5932091.4 7437536.8 7652788.9 7319043.2 7814990.9 7410199.5 6944818.9 7689653.4 8052397.1 7175294.3 6663173.5 7109138.8 8002614.6 7400719.1 7648804.2 7511278.3 7672614.3 7565788.4 6038750.9 2970338.4 4806942.4 7214138.3 7330256.9 7731153.2 7244537 7569201 5426916.2 5337104 7571974 8085736.4 7629035.7 6262091.7 8022417.4 7647955.7 7553253.1 7340371.4 8246502.2 8164912.5 6026141.2 7708080.8 7572109.6 7186485.4 6404286.7 6419658.5 4370600.3 5976922.9 4821544 3670663.9 6809925.6 2998344.3 6739682.9 6775811.1 6766878 7352362.1 6223625.4 7237541.6 7264133.6 7774570.2 7259247.9 7007743.5 6445505.5 7823329.2 6759901.1 7489863.6 7468482 7524416.2 6230279 7676592.9 6905255.9 7698286.2 6248335.7 7644918.9 5290786.2 7165188.8 8316985.2 8138705.1 8159099.2 7739554.6 8149375 8173984.5 8107372.4 7792790.9 7387662.7 7834528.5 8073985.3 8331152.5 7848039.1 7806957 8424100.7 7973868 7514085 4643505.3 5618182.6 5613698.2 7546648.2 5757257.7 8363548.4 8192078.1 8449383.2 7635031.8 8437958.3 8033261.9 8058897.5 8210047.9 8116594.7 7959853.6 7456136.9 7943962.1 8011478.9 5105109.4 7252779.8 8120149.6 8231825.5 7281740.3 7819804 7405968.7 7066291.1 8184477.6 5442611.8 6645539.1 8123282.8 5868529.8 7684882.3 7365704 6729161.3 5670382.5 7146511.4 7329505.2 5914686.3 7208419 6763669 6834253.2 4870169.1 6858281.2 5076362.2 3172635.9 5834288.9 6861532.9 6860246.2 6904292.5 7206489.9 5259812.4 5469418.2 5017018.9 7178424 5546672.7 5572735.4 7471117.2 7770069.5 4964336.3 7417516.7 6062325.5 7308602.6 7528604.8 7638242.1 7523680.4 7796342.2 4522324.3 6441609 6609840.8 7678990.8 7859029.6 7445210.3 5206901.5 7443456.8 7238572.4 6090885.4 2195254.2 5145163.2 7062933.2 5984678.4 5687325.5 7134302.2 5613908 7159429.5 7177733.7 7517561.7 7827871.7 7427849.3 7698543.3 8417894.2 7975025.4 7644380.2 8267843 7481552.2 7732625.3 7489217 6037686.8 6112180.1 6920462.3 6936896.9 5680879.6 129.9792_295.5 - - - - - 129.9792 295.5 4 129.9877_23.9 2271787.2 2577610.6 2309184.3 2364112.1 2531502.8 2664115.9 2758066.9 3084118.3 3068191.5 2793086 2628033.9 3143309.2 2727738.6 3021721.6 2666701.9 3080259.9 2868869.7 3097679.3 2679250.8 3019785.1 2836080.7 2685042.9 2976881 2735912.1 2864679.1 2471454 2388402.2 2570296.9 2966256.7 3060917.1 2745967.3 2769537.2 3068616.9 3156920.8 3047134.7 2717345.3 2864847.4 3184379.3 3090301.4 1594062.4 1737433.4 1569403.6 1608241.4 1648327.1 1689004.1 1649501.3 1682983.7 1660752.4 1626399.6 1555206.4 1552626.9 1849027.4 1390593.4 1534375.5 2015526.6 2192873.9 2297743 2303735.8 2199743.3 2263115.3 2687804.5 2477856.4 2356948.7 2211384 2069911.4 2348039.7 2283431.1 2173019.5 2300098 2463244.3 2435204.1 2805837.5 2691694.6 2050990.2 1419166.1 1365331.3 2073926.1 2256034.4 2209849.7 2276388.5 2312259.2 2352974 2336456.4 1696104.1 2703859 2529087.1 2434702.8 2302889.6 2329323.6 2256182.9 2148708.1 2285058.9 2011282.1 2319430.3 2722764.3 2403756 2483324.7 2377940.7 1885353.9 2073923.7 1512290.6 1495656.7 1581287.4 2380659.4 1739355.5 2240919.1 2011744 2208658.6 2212300.4 1932677.4 2005707.1 2146209.7 2238103.8 2310718.4 2107633.9 2208750.1 2168020.5 2356931.8 2237699.2 2349611.6 2084818.9 2209764.2 1964340.2 1960645.1 2004443 2096011.1 3064501.3 2209076.8 2933106.3 1397877.9 2219019.2 2369888 2343248 2235516.9 2330611.7 2187459.7 2331744.6 4230952.3 2759603.8 2420477 2303745.9 2688601 2445499.7 2549722.5 2377864.6 2384140.4 1807154.7 1513898.7 1519534.6 1632785.1 1587397.4 2068197.3 2070929 1918910.7 2766992.2 2042249.3 2762076 1981105.3 2455112.9 2627377.8 2370883.7 2697338.4 2233502.3 1935284.5 2194937.7 2103951.8 2612629.2 2916795.2 2683750.5 2265377.4 2373896.2 1880576 2172031.3 1580876.2 1995973.7 2239945 3024800 2558705.7 2311109.2 2039689.2 2080080.6 2358151.3 1737629.3 2137750 2333189.1 2060531.6 1916463.2 2163944 2173843.6 2742074.6 2474633.6 2245554 2303467.8 2408115.3 1907823.8 2236578.8 1793237.1 2863061.9 1901765.6 1385130.5 1477634.8 1323702.6 1879090.3 2602379.6 2229851.2 1878127.7 2120907.9 2430146.9 2349031.1 2337470 2225486.1 2284742.8 2489400.6 2767459.5 2420904.7 2341268.7 2690763.4 2341327.7 2269222.4 2521133.6 2422419.3 2542552.6 1682614.5 1586123.7 1890447.7 2229568 2339663.1 2771625.5 2572143.1 2258010.4 2257475.7 2290187.1 2533764.8 2209149.3 938451.3 2986114 2517450.7 2459738.9 2413247.5 2265767.6 2652845.5 2248220.6 2410526.5 2296569.8 2049302.5 2060362.3 2702082.2 129.9877_23.9 - - - - - 129.9877 23.9 4 130.0169_98.4 0 2733960.3 2355017.2 2198786.4 958098.1 622770 0 658209.9 1715890.3 0 769542.9 0 514543.3 0 867746.4 615284.3 813142 1045300.7 0 955698.8 738713 626267.8 0 0 571176 2594539.2 2725955.7 0 0 578404 0 622891 0 729904.9 747821.1 752758.2 640463.2 749085.5 893130.9 587707 1059864.5 958557.4 678813.2 675056.7 934650.3 922349.7 0 480967.1 1751033.7 1527841.5 3507980.8 3337255.2 3339487.8 3096779.2 609401.7 650299.8 688335.3 0 0 0 791117.2 0 843268.8 772614.9 0 0 782763.4 618030.9 694133.4 877290.4 629630.8 642428.8 0 0 2741297.1 2891459.1 780512.1 874475.9 818611.8 0 688929.3 959992.3 949332.3 857500.3 0 733063.1 699400.5 765647.3 1218978.9 490965.7 0 0 0 848606.7 801299.5 0 788596.7 1566348.8 1768443.6 2865400.6 3598072.1 2475675.5 2276396.8 748634.1 0 673249.1 0 624887.7 668594.1 934382.1 886836.1 1049936.4 0 901602.3 833874.2 797613 761787.6 698473.2 670867.1 671061.9 709691 788903.9 828243.1 1946214.9 995139.5 733986.3 822759.8 712233.7 719453.1 0 481836.2 544296.2 1178495.8 818465.3 0 647977.2 0 986655.3 1394810.2 0 743749.3 643520.2 0 659583.6 778266.2 1029719.9 3099495.9 2548618.5 3967720.5 2278865.4 2558749.7 386490.3 0 381733.8 559267.8 361023.2 0 520654.4 0 0 824964.5 0 0 0 2418157.5 1026481.2 1354580.7 0 972553.7 896167.2 0 0 681945.3 2654820.6 477224.6 0 838328.3 746190.3 0 0 833682.6 0 0 0 593316.7 960988.9 0 0 0 2073155.6 798350.7 0 635788.2 699772.2 513842.1 741308.1 2295587.2 539249.9 2596226 2741706.6 1720309.1 1833117.9 0 0 565483.1 0 499256.5 0 0 3281712.2 574078.2 747004.6 0 601893.4 0 678601.4 0 854172.9 0 0 698925.7 0 2337881.5 2155676.4 0 516327.4 0 0 0 0 0 0 0 0 0 0 0 2099173.5 626566.2 829566.9 0 398791.5 633850.9 1154764.8 1239556.5 1259111.1 0 130.0169_98.4 C18672 Methylmercury;Methylmercury ion;CH3Hg M+ACN+2H Unique NA 130.0169 98.4 4 130.0229_78.3 7575114.9 4875293 5949256.1 6536138.9 12284457.3 13283869.9 13570725.7 11869556.7 14252587.8 12295748 7309387.7 12657737.4 8376815.4 9794236.7 11223658.1 8871203.4 10815261.2 10924858.3 9829425 12628796.7 12777397.2 14755793.6 11936492 8673919.8 14133561.6 5624157.7 5094179.8 9783346 18328967.9 6178879.4 9872987.8 10802382.5 7700605.9 8929828.8 10139765.8 7563374.5 7397849.9 11994850.3 12074153.3 8553211.5 6992188.3 12173981.2 10434455.3 11345791.4 12856469.1 13801927.3 12599797 11671338.3 4230561 4255065.2 5103949.5 5641822.6 7225902.5 7702490.5 9007859.5 8587816.2 9430724.6 11957262.3 9066462.2 12178152 14991581.5 7663043 11159795 8672903.7 16134812.8 14133839.6 13933556.7 9387927.2 9782149.6 13088710.6 4932889.6 10581951.1 11361271.5 16481830.1 6498012.8 7079925.1 8891125.2 13637379.7 11806513.7 13618050.1 9281235 14341281.8 16884921.7 6941922.1 10063998 13122556.2 8619377.7 10392584.2 13107029.8 8017539.1 11539625.1 6267355.5 9638030.3 14372162.5 8396075.2 12548854.8 12483214.2 4898455.9 4863397.7 5527227.9 5633808.1 5432308.1 5218956.8 12178146 13333478.7 10432183.5 11987219.1 11165909 13371542.1 18288627.2 17109635.8 12096491.3 16104596.4 14728544.3 12120790.6 10530163.9 9028745.7 6758661.4 10551037.4 10587977.2 10681048.2 9328584.9 10001191.2 5375378.5 9919909.2 8962798.9 20971129.1 9868488.6 6575323.8 11043943.4 8675430.5 8412203.7 11484726.8 10110395.2 7689473.8 7130293.5 7981605.6 0 10193015.8 10116167.2 10778865 10908633.2 11466287.5 9214062.9 12117278.9 15421670.9 9337968.7 9295582.5 9278488.9 5985485.6 9459424.1 1810290.7 11620480.1 5641140.4 11061205.7 6240836.3 10243434 7448067.9 6969442.8 12613554.5 11727741.1 12758834.4 6190897.7 8059557.2 7789800.3 16926590.2 10355385.4 10363452.9 9834105.9 13180738.8 9212491.7 11560303.9 10787666.3 9628586.3 2777631.3 7610345.8 8878821.3 16192374.8 12748727 18061782.5 10921427.1 11986328.1 9616573.7 10144858.9 11378894.8 9003660.6 12157781.1 9854339.8 13216965.4 9589930.3 11153051.9 9032153.7 11473502.9 12681224.9 12237220.2 13836699.3 7625070 6671756.8 5406121.7 6186266 6027524.3 5959081.1 12871701.8 9010283.3 13081811.2 12958674.9 14117637.5 14512059.2 14622934.7 7430693.4 13430173.5 13569721.6 14182972.3 14305148.9 12253798 14334133.4 16353311.4 12782968 11516209.8 15081927.6 13633918.8 15675999.1 7431469.9 7165401 10416357.7 12651311.2 8938355.4 10370777.2 8121941.5 10920085.8 9980456.9 9661422.8 8432783.2 6326220 0 9051472.3 9450990.4 9626410.3 5856906.2 9420272 8502448.7 9918976.1 8157970 4774067.4 4517346.4 4309443.7 7246716.4 130.0229_78.3 C14229 Propanil;DCPA;N-(34-Dichlorophenyl)propanamide M+ACN+2H Unique NA 130.0229 78.3 4 130.0346_108.7 3084604.4 2964716.6 777358.5 284207.3 1335897.7 824257 1190065 679090.9 863311.8 1490111.7 606321 1417821.5 513305.7 706506.6 510432.1 947646.4 499933.7 545627.3 474134.5 606963.3 961152.6 379240.2 950588.6 492286.3 690845.5 79253.5 0 276951.5 919230.4 995041.2 1033335.9 963734.2 451166 799225.6 338488.6 534139.1 391755.7 366141.2 352997.3 375511 403042.8 783322.5 350721.2 1002508.7 530053.6 428137.6 391350.7 320099.1 1153290.7 67047.9 0 1725562.2 493075 0 573620.8 296750.8 382996.3 0 367032.9 336715.8 451894.1 2490014.1 652939.8 409396.6 0 660485 770805.8 347551.2 368381.8 421210.6 421868.6 1529088.9 631434.7 1042187.9 0 0 597193.5 930866.7 390600.2 0 624878.1 970572.9 348213.8 545211.6 2535931.7 354089.9 387807.4 521038.2 787681.1 366838.7 2492351.7 405169.7 404950.6 732916.9 363029.6 537431.7 591959.9 0 0 364277.7 0 0 0 1164006.6 326767.3 344290.1 387900.6 310000.6 400013 388941.5 442960.2 333075.7 480436.6 855003.7 407457.6 419837.1 666872.7 661941.8 438917.4 433165.8 755150.4 481708.1 519846.4 2033857.9 2085457.2 435877.4 394712.7 571486.4 1563191.3 484221.4 658204.8 583411.1 370675.2 346974.9 1709606.1 319953.8 641120.4 1764712.8 363040.5 469366.1 664032.1 391258.2 565575.2 537219 486549.7 3136025.2 0 1036907.5 0 455382.2 1401117.7 582606.8 421513.6 433522.2 1107521.9 392691.8 387952 1813613.8 533468.9 825358.5 556012 2132527.5 434595.2 446425.4 357187.3 369142.1 513124.9 389907.6 523619.4 402148.5 448231.2 2000208.8 405915.1 0 313142 528477.8 286046.8 357366 2762063.2 0 412270.3 469505.8 402077.6 380813.8 730238.8 522980.2 0 543603 2187583.9 2119567.3 854639.4 383705.8 579829.6 391040.2 445876.2 941584.2 0 729227.3 0 1078283.9 814644.5 0 558145.6 205176 3055873.3 693824.5 234695.1 397025.5 734502.4 314810.8 333788.5 252462.9 315214.9 0 0 718528.7 339125.1 418035.3 0 0 1903653.3 309267.4 0 0 0 1013998.4 0 0 0 820254.5 517193.3 412510.3 0 336505.3 995337 614100.5 394223.7 484446 1027531.8 291168 1587568.7 245435.9 1015807.2 223647.9 1027811.4 0 1383687.4 130.0346_108.7 C10066;C10070;C10081;C10087;C10362;C16838;C17671;C19357 Gentisin;17-Dihydroxy-3-methoxyxanthone;Isogentisin;13-Dihydroxy--7-methoxyxanthone;Mesuaxanthone A;15-Dihydroxy-3-methoxyxanthone;Norlichexanthone;136-Trihydroxy-8-methyl-9H-xanthen-9-one;Kigelinone;Alternariol;Norrubrofusarin;3-Carbethoxypsoralen M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H Multiple InChIKey=XOXYHGOIRWABTC-UHFFFAOYSA-N;InChIKey=FVIYCYAHKMJVJK-UHFFFAOYSA-N;NA;NA;NA;InChIKey=CEBXXEKPIIDJHL-UHFFFAOYSA-N;InChIKey=RVRLLYKHCMHGKV-UHFFFAOYSA-N;NA 130.0346 108.7 4;4;4;4;4;4;4;4 130.0405_78.3 5768129.7 4392482.1 5798476.9 5200797.1 9252215 11677333.8 10634243.6 9195561 12125318.7 7184542 5152503.8 10334171.6 6755066.1 8278823.4 7674514.6 9465826.1 4731660.9 7017278.1 7619535.7 6631284.7 12750250.4 13914177.5 8862315.9 7691266.3 12957592.1 5273326.3 4298131.4 10967049.9 10478166.8 5888158.8 7464272.3 13558755.4 5592524.3 6405279.7 9808905.1 5201043.8 6558448.3 10806454.2 9469379.1 6363837.5 5702719.1 9140418.9 8341253.8 11228651.7 9143685.4 8410441.8 11794363 8491620.7 5144257.3 4950876.2 4975309.8 5055428.4 7629961.7 7630378.4 6532932.5 7228104.6 7919849.1 9220070.3 6441471.9 7455089.1 7540739.6 6470523.8 6675385.8 6165012.7 15063272.9 9539278.7 12754206.9 9318645.2 6469707 12953872.1 5739307.1 7047857.1 8095032.2 15891990.3 6428375.2 6467998.6 8693997.4 12764742.4 9239725.8 11904502.1 8504074.5 10013732.9 12885619.6 5932141 8063163.3 10665912.3 8499983.4 8591012.7 10610742.3 8486773.2 11074826.3 6465240 7161783.2 12824109.7 6520669.5 8701826.6 9018148.4 3458655.8 4877425.2 4840917.6 3861821.4 4040273.5 2676301.8 8501370.5 11514606.8 8454917 11585351.1 7670525.4 9668771.6 14017578 12370944.1 12915850.6 13450192.7 9604428.4 8895086.2 8169752.9 6024910.4 4565343.7 7292475.9 9824917.7 9231250 6102016.4 9567551.1 4896836.4 9243090.6 7342486.9 12678480.3 7288756.6 7397787.8 10174088.8 7113446.2 6074502.4 7842312.9 9430465.7 5810848.5 8126927 8896514.3 0 8585521.8 8654243.8 13003854.7 7721049.4 11210257.5 8594366.1 5294176.1 8822936.6 8774225 7321949.2 6466888 5321716.2 5075275.2 2624944.6 10687619 4057228.9 6312250.4 3620991 8914118.9 5487228.8 5573674.3 7003670.3 9881008.1 10516621.7 5648946.5 6621452.6 7410711 11951997 8042436.4 6853521.2 9528589.8 6638166.9 8919753.7 10655784.3 8200102.3 6349104 3075301 5626566.7 7393107.5 13399098.9 11063336.7 16679682.7 10798066.6 10116521.9 7459680 9150349.4 10756919.7 7532198.2 7457471.9 8477951.5 10485986.1 7830404.6 9458918 7866436.7 7685757.1 9970234.5 9312155.3 12593588.1 7374496.8 6835715.5 6001259.1 3779477.1 4737421.1 4883217.1 11267951.7 5026900.2 9237370 9412398.9 9111561.9 12052754.1 12677438 6887444.2 10238446.3 7010230.9 13375241.8 12301505 9396749.8 12039905 13313315.8 9936018.2 8653009 10094791.9 9645719.6 13245545.2 5001123.2 5710407.6 6909731.1 12173356.5 9112628.8 9381765.3 6307921.9 9262591.6 7078125.3 9220491.2 7888469.2 6172759.8 12131952.2 7955636.8 8720120 8441449.5 5349523.3 10333686.1 9375963.7 7989679.4 5506113 4792397.7 4388850.2 4198995.4 6420621.7 130.0405_78.3 C07910;C17369;C19452 Thalidomide;Northienamycin;N-Methyl-N4-dinitrosoaniline;N4-Dinitrosomethylaniline M+2H;M+2H;M+H-2H2O Multiple InChIKey=UEJJHQNACJXSKW-UHFFFAOYSA-N;NA;NA 130.0405 78.3 4;4;4 130.0499_74.2 2183768084 1478838935 1645730521 1603312291 2896452639 3193495991 3343493130 2991415630 3592337615 3280290089 2217462805 3268798348 2204282276 2564221667 3028963168 2609389982 2899079448 3067339403 2911929874 3591623354 3509921890 3996071586 3088996624 2637068039 3861743001 1766030750 1752711978 2899521785 5102642246 2198122375 3168793102 3311999669 2431523580 2822091678 2952578706 2375620606 2349347162 3631491561 3531802264 2499734899 2139652144 3387360256 2890532904 3350153671 3405611427 3910679012 3421996788 3319298604 1516840825 1416887703 1734925533 2064195067 2392065689 2447603813 2804158122 2575591439 2816402690 3013302672 2737722949 3404432425 4269593607 2484974789 3357239404 2752392323 4593275146 3616748133 3946460550 2861100949 3156714883 3843060855 1746439197 2911827733 3093935385 4370264850 2174351575 2099112216 2641202965 3849332568 3470357715 3640123087 2742577855 4118991319 4722687100 2201912442 2700800584 3616525329 2646136474 2950690972 3396786502 2331936643 3182655315 1837677758 2641397771 3612286026 2317409040 3186813933 3238895896 1563179865 1532538206 1636227462 1449930433 1420533003 1438394594 3471849934 3468571328 2788344785 3128177276 2738369962 3312281173 4485371316 4128873643 3264201167 4338684855 4011025917 3328910298 2889696805 2271838847 1777504126 2654073741 2954520605 2990884949 2663072394 2949535432 1480002368 2692647219 2585899286 3907452427 2820268815 1873590223 3253652185 2560332738 2419326080 3536741138 3197839782 2332720044 2232691723 2633801559 1689507291 3269083663 3014813775 3106604515 3023360811 3443253716 2649455462 3588599774 4483114941 2834196668 2728635561 2978802043 1829892904 2701563346 822878204.6 3090164672 1832128519 3000953882 1863204424 2788473379 2244368778 1907790861 3318719125 3256960094 3548179501 1868124593 2380964473 2192401842 4382273466 2845028608 2778622807 2788825127 3496292724 2658242580 3211548925 3031353823 2632691002 1090059054 2311908482 2635497281 4359646312 3503502261 4656125835 3212802051 3262377309 2601076626 2878060459 3066307047 2660801145 3372309261 2927586953 3551456068 2716538680 3141305437 2654035243 3282164140 3393977809 3426117465 3766449548 2355849901 1416002299 1825851839 1861457058 1721643543 1628542718 3571487874 2503130652 3601663187 3613448943 3954275760 3857715872 3932981440 2101437179 3747842361 3778975479 3922037323 3961785594 3404623004 3799279436 4017017037 3153136404 2794645945 3530971888 3322864736 4084146635 2058986133 1991406116 2810829020 3583768202 2612931652 3061744870 2308298027 3209848168 3060584772 3054175042 2643886805 1911964885 2162542470 2785071596 2816353236 3174839887 1996418566 2950939871 2683177582 2994358583 2462060789 1476916582 1430295062 1435652724 2208894041 130.0499_74.2 C01877;C01879;C02237;C04281;C04282 4-Oxoproline;4-Oxo-L-proline;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;5-Oxo-D-proline;D-Pyroglutamic acid;D-5-Pyrrolidone-2-carboxylic acid;L-1-Pyrroline-3-hydroxy-5-carboxylate;3-Hydroxy-L-1-pyrroline-5-carboxylate;(3R5S)-1-Pyrroline-3-hydroxy-5-carboxylate;1-Pyrroline-4-hydroxy-2-carboxylate M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=ODHCTXKNWHHXJC-VKHMYHEASA-N;InChIKey=ODHCTXKNWHHXJC-UHFFFAOYSA-N;InChIKey=WFOFKRKDDKGRIK-UHFFFAOYSA-N;InChIKey=AOMLMYXPXUTBQH-UHFFFAOYSA-N 130.0499 74.2 2;2;2;2;2 130.0595_227.7 930374.1 2069087.3 1300001.8 1191774.9 1329070.4 1380430.3 1337908.9 2103568 1004775.9 1560336.6 1828279.1 1588300.1 1615120.5 1891871.9 2100455.7 1395504.1 1504118.8 1767246.4 1082169.1 1505201.5 1415469.3 1681802.9 1567735.2 1858184.9 1470057.6 2404810.4 2173599.8 1674362.6 2852129.1 960485.7 1244152.8 3186475.4 1308544.2 2174377.2 1564692.7 1507383.2 1553135.6 2991400.7 2932908.1 2137543.1 1348394.2 1670494.3 2305873.6 1842693.1 1848309.6 962669.8 1933463 1790671.9 1872259.2 2907477.5 3336670.5 1484490 596283.3 1412683.6 1986734.3 906869.5 1817929 1276855.4 1591701.6 2618733.4 1969757.9 2072779.2 2157441.2 1755384.2 1388608.9 1762833.3 1434191.6 1819919.8 1202662 3142689.8 1328235.5 1770120.1 1681839.2 997822.7 1649773.1 1970388.5 1032518.3 1841238 2145547.9 1513714.9 1676802.2 1507907.3 2093917.8 2271321.9 2100784.8 1651600.4 2468698.8 2359073 1388124 2578777.9 1953060.1 1146004.6 3531392 2019420.3 1264402.3 3061865.5 994552.3 1816146.7 2449088.5 1469632.9 2472463.1 2978397.1 3173261 1360023.6 2367551.7 2316692.9 1543274 1917173.3 1375269.1 2109762.8 2537924.1 1440472.2 2674139.2 2079625.5 1783282.8 1788789.5 940803.2 2086814.7 971083.1 1569109.4 2041115.7 2135663.8 2404139.8 1534432.3 1654451.6 1141627.2 937015.5 2777053.6 2277985.1 1464238.1 1185833.9 1456771.2 1074696 2212439.5 971619.3 1370463.4 2878987.4 920031.1 1314959.3 2016757.8 2401361.6 2535616.4 2196332.2 1576525.2 1300606.6 1492367.8 1583818.2 3501858.7 2285106.9 2555365.1 2244489.7 2244909.9 1671497.6 627163.1 1058984.9 2009641 1274724.3 2401663.8 1688434.6 2093052.4 1434278.9 2001554.5 3037671.7 2199930.9 3144685.8 1847093.1 1084237.1 2041866.1 1372949.9 2800350.6 2183864.4 2199716.5 1873779.4 1324245.3 1207954.7 1665761.2 1850264.4 1272565.9 2899063.2 996082.4 2556759 2526500.7 1200836.2 1625248.6 1422736.6 1480792.2 1221128.7 2233244.6 2341874.3 1167519.1 1830595.8 1196190.5 1827942.3 3259883.7 2606511.8 1443349.6 2293965.5 1306539.5 2570965.7 2277421.2 1997232.1 2659126.8 2169868.8 2250462.8 1426876.9 2475019.8 2832110 1336350.7 2517469 2063475.5 2149900.7 2121449.8 3480419.6 1927259 3278276.1 1446098.2 1769150.9 2436158.1 1020571 1391467 1136260.6 2371763.8 2418601.2 3189362.9 1653715.7 2744688.3 3000287.2 1482992.6 2154163.3 1371322.5 2128718.4 2802585 1723367.4 1932858.1 1282672.2 2709455.5 1368341 1914746.7 1026752 1939010.2 1566786.5 1306613.2 1887805.9 1483069.9 2011978 1577248.1 2717435 130.0595_227.7 C17216 2-Oxo-6-methylthiohexanoic acid;6-(Methylthio)-2-oxo-hexanoic acid M+2ACN+2H Unique NA 130.0595 227.7 4 130.0597_65.6 8644708.7 3844650.1 4207182.1 6526302.3 7668620.5 9576267.1 9224250.3 8070820.5 9848037.7 11985577 5263615 10245979 5491357.9 9419395.1 8914319.9 7429630 10366656 9362233.2 10127828.7 12975514.6 10818608.5 8904348.5 7310309.9 7515121.1 12625632.6 4057391.3 5209098.7 5450878.4 17818111.2 15057817.4 12853905.8 7814225.9 6613355.5 11709396 13007853.9 9611612.2 8020491.1 9472221.6 10402445 8536950.3 6401218 12113894.4 11130746 10775078 10573379.5 15939122.5 10723309.7 9393926.2 3838341.7 6274538.5 5668169.2 6919894 9736206.2 7531618.7 7761213.6 8437496.5 8935402.4 10146282 7351738 10319030 13394018.1 7655640.2 10688130 6853973.5 12488074.9 9568604.7 8780800.8 6457314 9861231.6 11158286.8 3800672.2 8914609.7 9970009.7 13954092.8 7063320.3 6873282.6 10386647.5 11015409 12153379.6 14451661.8 8898216.8 14743716.5 21433633 8847682.9 8714239.8 14362950.9 7807399.4 10516746.1 12315789 6149944.4 9257192.6 5955760.1 8270934.4 9488524.7 7807301.5 12330960.3 10308474.6 4905422.6 3633202 4303896.1 4143251.7 4985661.8 4153472.9 13096497.9 13304831.6 10780520.3 8786204.8 12518038.9 11730944.4 17989282.6 10481370.9 9165546.6 15921651.6 12569185.7 10433725.2 9594927 10485270.1 4529625.5 12369737 10507258.4 8497295.6 9694440.1 10423548.6 5431691.4 7853030.4 6763158.8 14888172.7 8521775.9 6570600.1 9906425.4 7985164.7 7571924.1 12340143.4 8504077.5 5258564.1 7662827.9 6374671.4 6783508.1 10479861 7456196 9618316.7 10597705.2 6236987.5 7464530.6 11533922.5 14744063.9 6070871.5 8489579.3 6397025.8 4424912.2 7573769.3 2134037.2 8755073.4 5722861.9 10969368.2 6260782.6 6957346.9 6335951.7 7354264.2 12037733.3 14706928.7 6418697.1 5931754.1 7790688.1 5935860 11938213.9 9323898.7 12513637.2 8184044.3 11487688.6 7974391.6 10985296 13398785.9 7093118.6 2800860.7 7469540.4 7816581.6 16167197.3 10674095.1 15115497 9845039.3 10131047 10864560.6 10444766.6 8748284.2 9367560.6 12274672.4 9001286.9 12174794.8 7377912.2 9638165.1 8511732.2 9391615.9 12704520.8 14151034.7 12398745.1 6270104.3 5319914.9 3595612.7 5714732.9 5443507.3 4913608.8 11311949.3 8985321.4 14684804.3 11013005.3 11666492 12795661.9 11133705.3 6319919.2 9690813.2 15849694.6 12522345.1 11895660 15262752.5 13197425 12357724.6 12888242 8860873.5 11222168.7 12536525.2 12499069 6085190.3 5108459.2 10988047.2 8780648.4 8169268.4 9904933.3 7324735 10088451.1 14601067.4 11763544.3 7059140.9 7566263.4 6223580.4 6813263.2 6591059.6 10140290.4 6001000.9 8477496.6 7559830.5 10257210 8898289.8 2872204 4015369.3 3427698.3 6804467.3 130.0597_65.6 C17216 2-Oxo-6-methylthiohexanoic acid;6-(Methylthio)-2-oxo-hexanoic acid M+2ACN+2H Unique NA 130.0597 65.6 4 130.0693_69.8 3347326.1 2664874.8 3869182.2 3610837.4 13567775.7 3434136.5 0 3313817.4 6608373.6 4988454.5 1226878.8 8773176 7201492.9 5054193 1850610.2 1422365 4114132.2 15190595.3 17048492 2273020.5 4598969.4 5931800.9 2440515.2 6324267 4803266.3 3531753.3 3737515.6 17711475.1 7787462.1 2295221.9 3950971.8 3599160.9 1960841.1 3845900.8 6283953.6 2388486.4 5520244.2 4103427.4 3771262.3 7040393.6 4191323.3 8604514.2 2764884.7 1748702.8 5046391.4 4651302.9 1698151 2913917.7 3184024.4 3126444.5 2750765.1 3543194.1 5227865.7 5975560.1 2908691.2 3016372.1 6749480 7015111.3 5165646.3 7836373.8 11262319.8 7838490.8 3908421 2763458.1 12253608.5 2212618.6 2004245.9 3136387.3 5864238.4 3579344.9 6397690.1 4277815.2 3617579.8 5358089.6 4898158.3 4530991.6 3583835.6 3562770 4185032.9 2508850.5 8043635 3117097 22359737 2623312.1 2514368 2423506.9 2440629 14924510.1 7573778.6 2747781.5 2173452.5 6217414.1 1769581.5 3876888.3 2115295.2 3704229.2 2745505.3 3625528.3 3360871.5 2943227.2 2756149.4 3280436.9 3004117.4 15369426.6 5937539.3 4836472.1 3527870.6 11406757 1350140.8 6067582 12494718.4 5960171.6 13481935.8 5926818.7 3684631.3 3603758.2 12238705.6 1702396.1 10973137.7 2196101.7 10587572.7 4093838.2 2698962.6 3206342.7 1903994.6 1834712.9 9139280.1 2658114.2 1637209.4 3637475.1 1135286.7 8923871.1 2794924.6 5164591 1781080.9 9172424.8 3586222.9 1757648.8 2275804.2 2047068.1 2316071.7 4068160.3 10852930.9 2132763.5 2771070 3942568.6 5687586.1 6126313.7 5377432.1 3275716 5487582.8 2374805.2 5935350.3 4259987.5 4238705.5 3176987.9 2662580.5 2536169.8 2528730 1688864.2 10501606.1 4376746.6 0 3350852.6 5544078.3 7050485.5 2342542.1 1256415.9 2531288.1 2612185.3 0 4416219 10704913.8 5157386.7 2322002 2705221.9 8651718.1 2106259 11604664.6 9846072.5 2490156.3 5478686.5 0 2883134.2 2806148.8 2731574.1 18218988.4 4190967.6 11740611.5 2381056.6 3771835.1 2687984.3 5658786.3 3456940.6 17469785.2 7706756.3 5155101.4 3111954.3 3099128.7 2916151.7 3962277.6 3900194.5 3849687.2 2764532.6 3712530 4303139.7 6383086.5 4174147.1 1834422.8 12614229.4 8467871.8 8426282.8 8888543.7 2710081.3 1599963.2 8532252.4 2295955.2 14671255.5 2371251.8 3439105.9 2325045.9 8273653.7 4381909.8 4337573.4 1265886 7595782.4 5084873.6 0 2776345.6 10802665.9 13629330.8 9651996.8 120667.2 3905956.9 0 5058498.5 5869018.7 6390675.1 10128175 1395869 1528312.6 3127018 1377450 2981795.2 3244505 1915317.2 3003033.1 130.0693_69.8 C00906;C05715;C05717 56-Dihydrothymine;Dihydrothymine;56-Dihydro-5-methyluracil;gamma-Amino-gamma-cyanobutanoate;4-Amino-4-cyanobutanoic acid;alpha-Amino-gamma-cyanobutanoate;2-Amino-4-cyanobutanoic acid M_[+2];M_[+2];M_[+2] Multiple InChIKey=NBAKTGXDIBVZOO-UHFFFAOYSA-N;NA;NA 130.0693 69.8 2;2;2 130.0771_78.2 7756582.3 4857516.6 6200664.6 6265493.5 12362032.2 13581436 14124713.5 11687434.5 13797054.6 12483539.3 7632479.1 12472610.1 8331351 9590018.1 11119851.6 9311130.6 10575041.1 11118149.5 9573171.5 12876498.6 13012889.8 14659796.7 11491876.8 8822632.5 14518860.7 5843159.1 5606601.5 9934567.7 18064165 6888830 9884275.7 11039727.4 7500325.8 8920687.4 9657378.5 7738286.8 7566028 12147037 12444511.6 8453392 7051395.4 11913978 10180583.6 11211322.5 12470349.2 14078779.6 12814615.8 11860843.8 4630065.4 4328002.8 4873198.8 5827802.2 7866414.1 8037491.8 9289502 8718816.3 9650643 10297787.1 8840759.1 11757869.6 14917422.9 7790240 11350965.4 8615726.6 15633997.9 12614483.1 14198139.6 9637706.4 10311897.4 13699546.3 4915066.5 10517784.7 11196300.2 16017356.5 6685732.1 6800389.6 9568034.5 13991140.6 12239407.8 13478648 9219888.6 14974212.4 17355708.3 7443172.5 9340126.9 13192981.5 9167170.7 10185406.8 12633046.7 8358621 11841982.5 6286470 9710810.8 14361947.2 8679253.4 12033344.5 13137211.6 4840414 4963303.5 5223445.3 5095517.3 5370275.6 5184934.2 13094787.8 13328406 10663899.6 12701921 11627124.4 13279033.1 19439767.2 17294063.4 12507704.7 16253388.6 14920866.2 12789552 10898128.8 9218144.9 6896003.5 10530630.9 10761565.5 10912240.6 9670568.2 10240289.1 5588391.5 10244620.5 9409512.9 13958279.2 9604419.7 7053419.4 11035406.7 8856523.4 8210484.3 11750929.5 10365362.9 7674394.1 6720831.3 7921457.9 4945781.4 9594488 10239625.5 11358879.2 10917500.2 12054085.1 9569521.7 12570761.3 16706311.4 9935059.2 9538102.3 9617599.5 5860425.9 9255348.7 2095109.1 11423712.3 5935517.1 10852946.3 6445935.5 10202024.7 7855878.3 6625995.9 12465444.6 12260372.8 13337857.5 6394326.3 8202483.8 8039225.6 16826235.2 10481350.1 10344056.8 9976591.3 13233081.8 9303967.2 11644044.6 10753923.4 9239989.7 2960894.6 8178034.5 9269961.3 16169408.5 12972855.9 17271643.9 11104898.5 12129843.2 9332370.8 10479407 11716225.6 9236969 11957972.2 10216411.6 13835566.9 9684262.5 11594332.5 9398020 11746184.9 12512763.4 11925574.4 13911727 7766919.2 4903075.6 5836451.6 6302248.4 6469962.1 6566986.4 13269931.8 9180226.8 13136263.3 12867032.1 14517303.3 14280075.4 14238377.5 7770509.6 13576212.4 13836895.1 14424710.8 14389572.7 12673040.1 14918519.8 16176479.8 13050522.2 11312018.2 15055144.4 13841356.2 15853642.3 7589893.2 7281462.1 10197524.9 12775665.3 9136809.4 10571145.2 7951646.4 10427421.4 9891915.8 9667045.8 8377236.2 6461240.4 6904735.6 8853834.6 9135169.3 9905459.6 6171495.5 9922099.3 8561173.6 10005984.9 8488504.2 5090635.2 4795812 4710414.4 7095840.4 130.0771_78.2 - - - - - 130.0771 78.2 4 130.0863_72.5 242394439 258846169.2 233947975.6 221345015.4 305823096.8 288164855.8 286646428.7 366376426.5 331243481.9 289883899.9 311601005.9 261385873.9 217191320.3 293942622.6 285199916.7 219294544.1 512711820.6 253928950.3 243618117.3 342068724.2 362924360.9 293266603.9 262442454.1 255923339.8 607217394.5 216027298.3 223840383.5 270824464 426524988.1 356388687.4 681246581.3 357632859.9 199961489.9 293382958.7 370255586.3 211485102.7 235201834 576350849.1 350144766.4 229917350.4 270430404.8 248314430.3 275630054.3 346545101.5 261192709.5 386082294.7 344486910.6 367635994.3 199359590.5 192214357.1 320290174.8 344357642.4 442329514.5 448489846.4 234216910.1 297028521.3 200346377.3 319340640.3 299391652.9 381075591.3 408018385.7 446504502.1 325916201.3 237960119.6 473254081.4 367664770 467932881.7 249038566.6 368850428.2 456259223.9 338570241.3 233531501.3 282082179.9 441606755.2 364903100.3 368278982 172628517 476012724.3 432684549.7 378105626.1 235911047.3 479755088.7 480458765.8 286230050.3 248525055.6 403440704.7 249159843.3 270456405.6 346085932.4 180280553.1 189662568.9 161719599.1 123392673.8 321657431.9 298543030 378447500.5 446265930.8 137258685 177003976.4 309991777.9 309023599.5 214095051.1 204592999 310948603.2 294481179.9 250137080.7 347870595.1 457406437.1 288549838 553606850.9 391974398.7 324443992.5 413697713.4 277720693 478352136.2 226466714 258682561.8 255737958.1 349929452.7 237259596.2 211957883.1 448566083 241997601 130243481.3 285278422.3 415373005.9 270869440.6 262874689 282741105.8 419274294 244853851.5 271608864 273464797.9 296228196.9 219261521 268258804.1 274187453.1 421166611.8 304289038.3 281225406.3 257635195.8 225713455.8 296391759.1 200331124.7 244598612.9 646527428.3 262431355.5 270427033.7 561030168.4 271176908.7 330209201.1 82464374.8 206548473.5 196234443.3 280823054.4 280435791.5 144999529.2 286090613.2 181815369.4 340115427.3 300828543 302717304.5 196098981.2 255683710.8 298837261.3 374988727 290691133.7 307145288.7 382853097.9 228773849.6 217335562.5 309206011.8 360315605.5 328121726.8 92913595.2 355272328.4 323344715.4 470566531.5 352491383.4 495217067.8 445033676 283939813.8 285677429 329012482.1 349207218.5 363474018.6 575448556.4 255016388.5 360784393.8 463191836.7 263806948.8 399794178.2 327468134.8 297749329.5 530846955.6 378949383.7 245564096.4 131409634.1 273096304.7 280367058.3 58572218.9 165624045.9 367071296.4 320996186.6 432551533.2 411306449.7 419174343 412791715.5 322627708.7 307437891.5 451004021.1 368007975.4 311426362.4 475721683.3 477747032.2 358688993.2 339179605.3 324619453.2 332977189.8 415955032.8 390841671.9 523224456.1 229453184 144564221.4 362347788.4 374920676.4 529593217.4 311281493.5 274139533.7 343358420.2 295767151.1 274496443.6 314919500.4 234017823.7 302361903 205484752.8 244632120.5 314069490.7 229974040 266342394.1 262917777 246397383.8 276542875.2 148121287.1 135981202.9 191236707.1 193336557.3 130.0863_72.5 C00408;C03969;C05936;C07500;C13696 L-Pipecolate;Pipecolinic acid;Pipecolic acid;2-Piperidinecarboxylic acid;(S)-Piperidine-2-carboxylic acid;1-Aminocyclopentanecarboxylate;1-Aminocyclopentanecarboxylic acid;Cycloleucine;N4-Acetylaminobutanal;4-Acetamidobutanal;Vigabatrin;trans-3-Aminocyclopentane-1-carboxylic acid M+H;M+H;M+H;M+H;M+H Multiple InChIKey=HXEACLLIILLPRG-UHFFFAOYSA-N;NA;InChIKey=DDSLGZOYEPKPSJ-UHFFFAOYSA-N;InChIKey=PJDFLNIOAUIZSL-UHFFFAOYSA-N;NA 130.0863 72.5 2;2;2;2;2 130.0975_32.6 709436.4 1836283.7 586567.5 1950544.6 24611.8 62320.1 336216.6 123776.8 533366.3 89527.4 2672864.7 253179.5 77840.2 301722.7 145554.9 236418.2 149232 311328.8 4261932.3 616767.7 453998 270089.1 294628 2237208.3 85929.9 1022250.8 2681287.6 1637931 89662.7 2465630.3 1207052.8 86323.6 1487458.4 25547.4 126778.8 1344502.5 3385000.6 1505908.4 929344.9 151175.2 59245.2 614710.2 287888 978636.6 91180.1 51094.6 340708.4 356611 1719499 431887.9 0 0 739666.8 2950628.2 0 23553 0 1297013.2 0 0 0 1477222.3 600190.7 0 560707.5 0 40225.3 428286.1 1311766.4 330667.2 1714164.4 906672.8 647762.1 1309429.8 0 0 1336449.4 0 553214.5 1226915.5 2700977.7 69319.2 999554.2 0 332828.4 643890.2 1007686.8 1823525.4 0 113435.3 0 2241715.8 0 0 0 630039.6 2250936.6 2833230.4 1615559.4 0 1366848.8 980709.2 1061560.6 45727.8 752641.2 209625.8 0 366823.8 710627 364454.2 906443.5 470271 986660.3 1106201.9 2539788.2 10400.7 2855936.8 1448056.6 0 774363.1 0 2646419.3 108933.9 819823.3 562138 193885.2 0 160770 2250474.7 1783799.1 793064.3 4895738.6 1361551.4 1804862.2 668185.1 2556175 0 36081.6 1034778.6 580208.9 507069.5 191305.7 183465.3 128009.8 0 870710.8 0 557274.8 206259.8 1409750.8 793536.9 318754.9 868193.1 2690979.5 177303.7 172022 178114.2 220741.9 453788.9 159681 205487.2 185485.5 1517293.6 444273.1 3458985.4 202154.7 464947 470756.1 5302548.7 786842.9 452838.5 344490.1 174297.7 1243690.3 1062525.7 1056481.9 1527679.3 383552.2 198311.1 519369.4 3611096.3 251434.3 205713.6 172810.7 1681232.1 164323.3 977712.3 1778711.3 849828.3 411885.9 1151382.4 448626.7 172206 1330352.5 660801.2 420112.1 1522081.1 179763 0 429501.8 913443.3 1333587.9 0 1002246.9 223699.8 910970.8 432620.2 486277.8 224110.7 2154035.8 789678.9 932087.2 130939.3 3187.4 638287 506760 308376.2 118101.5 510282 730229.9 223065.1 1203462 622491 2411917.7 124525.3 64225.9 4628805.8 197014.2 603141.4 1600846.4 427162.9 352125.4 1953646 2036984.4 85519.6 974889.3 0 625044.2 3352507.6 406583.3 436986.2 255631 0 306413.9 3705809.5 885134.3 923230.4 130.0975_32.6 C02647;C19778;C19782 4-Guanidinobutanal;(R)-Piperazine-2-carboxamide;(S)-Piperazine-2-carboxamide M+H;M+H;M+H Multiple NA;NA;NA 130.0975 32.6 3;3;3 130.0986_86.7 25350778.8 10974610.8 12820273.8 12993205.4 24458644.5 13548649.2 13442527.2 10784582.7 10791202.9 11832348.8 9562511.9 11279328.8 12309925.1 9965318.7 11476428.2 9698573.1 13878569.9 10791065.8 10514952.1 15574525.5 12082610.4 14574818.9 13800927.4 14270132.6 13033332 11729603.6 11754690.5 10300947.8 21336390.3 15516035.1 11730000.5 14682858 8553601.2 10587786 14944140.3 9798333.9 11208225.5 12092516.6 10616960.4 11249151.7 14970935.1 10122461.6 12203799.2 25903408.3 21499969.6 27439942.5 26815847 24624875.2 9519179.1 9280107.1 27085932.1 20858382.7 20896646 20563105.6 10366931.8 11838602.4 11837610.6 14343785.2 13728834.3 16658282.1 14632921.8 20067687.3 21549468.7 12912986.2 20144468.7 22510870 17829953.6 16815073.5 20267978.2 20452688.1 12651797.4 10034223.5 13578851.4 19968378.3 19028369.1 18434199.7 12071525.1 22254822.9 18833413.6 20153122.5 16505471.1 27019394 30002995.6 13693227.7 11653175.5 17285653.1 11014876.1 11622275.5 12083065.8 7473966.8 11148794.3 5548427.3 5170755.5 10676798.8 13174626 15056291.3 11907550.9 8089193.9 7612231.3 13379509.9 14772316.7 11435087.6 11289515.6 14139873.6 18181374.4 15053025 17082413.5 14058543.4 15803090.7 20556803.3 17117785.7 16951809.3 16595309 15906105 17238779.8 13124160.9 11752250.5 11497854.1 11157084.9 12243742.7 11506670.8 14304284.8 11970683.5 11108450.5 13319012.5 12041145.8 20827590.1 13811865 11012748.5 14649667.6 11992134.7 10133631.8 13475422.8 12991134.7 12534213.3 9011865.9 11221674.1 48163812.5 11764965.4 18446850.2 14071535.7 10878083.2 14068169.9 12174884.8 13391471.2 14778751.1 16450303.8 15959242.6 23480284.3 18001755.6 24787570.3 1143127.5 5637425.5 3599903.4 15067946.6 3843248.9 10186500.7 11358386 11389246.4 17248274.3 12927101.6 15573416.7 10724932.4 10764701.1 7092984.3 18310175.8 14282463.7 14381697.2 7732101.2 17164500.5 15587272.7 14482366.6 11979041.3 21344309.4 3094985.2 14898713.7 20060055.8 20703327.2 16410422.7 24746810.9 17570396.8 14810057.7 10720595 19611394.9 17850330.2 15105955.2 17153067 13812698.5 23324706.8 16349543 13906989.8 18868617.3 16825332.5 16615041 12365631.2 14866107.7 14360385.9 11783150.3 13753072.4 13584707 10071656.2 9534098.1 17558031.3 12989713.2 18741252.5 17021026.3 18950641.1 19730589.5 18663568.9 12433119.5 19926859.2 19004085.3 18361998.3 24333329.7 22726855.2 23655442 20422930.6 15111285.5 12282852.4 17147417.7 19973436.1 19884148.5 14475895.8 12917460.2 20965970.6 19678901.7 15931435.9 19864142.6 14361983.9 16587203.8 11110755.4 9291077.9 8221226.7 11155223.3 0 11131588.2 8763396.1 13024014.7 5665954.2 11388690 9366427.7 9991856.9 9890715.9 5032963.9 4422558.8 6695612.3 10915592.7 130.0986_86.7 C02647;C19778;C19782 4-Guanidinobutanal;(R)-Piperazine-2-carboxamide;(S)-Piperazine-2-carboxamide M+H;M+H;M+H Multiple NA;NA;NA 130.0986 86.7 3;3;3 130.1056_85.7 0 0 602154.2 830488.9 0 0 0 550054.3 0 0 713038.6 0 469200.6 3319571.2 0 0 0 0 0 0 895957.5 0 0 0 443834.5 583185.6 0 0 0 0 0 535127.4 0 0 0 853542.4 676600.1 830123.8 1337338.9 0 0 0 900927.1 648500.7 0 1504833.2 0 1048902.2 892309.4 421453.6 0 939554.6 802029.1 809302.1 641673.5 0 688446.8 0 0 0 995608.4 0 1015029.9 843478.9 0 0 3853028.3 551211.4 755033.1 827281.5 1207022.4 527062 647630.8 0 726041.1 0 0 1424697.1 884016.6 0 0 824193 0 0 0 906772.4 514235.5 897299.7 0 434708.5 0 0 0 1350025.5 632740.3 0 1033513.9 0 714854.5 631259.2 618350.8 0 350948.2 363403 0 0 0 593102.6 0 1364173 0 1475616.4 0 936821.8 694067.9 746475.6 0 855801.4 0 562649.6 0 605289.4 615266.3 221839.1 0 531601 0 0 0 0 370780 0 0 741242.6 0 0 0 1598426.7 0 0 1334443 0 0 0 0 2666162.8 1762811 0 0 2207254 657392.1 0 0 227543.1 275887.4 0 0 0 0 0 1074048.9 0 0 0 715640.3 0 2298743.9 0 1152132.8 0 0 0 911016.4 0 0 0 0 785572.8 0 0 1905048.3 0 0 0 917485.2 923855.1 0 0 0 0 1172409 0 0 759271.9 1678163.3 0 0 350875.8 0 488835.3 981428.5 0 0 0 731128.2 0 1768178 0 0 1987845 1321046.5 1975835.2 0 766777.1 0 0 579887 838432 0 0 636235.4 2428765 0 0 0 626179.9 0 0 0 0 0 0 0 0 529177.6 0 0 0 0 580940.8 464189.5 632442.7 226602.1 0 0 0 0 130.1056_85.7 C10869 Valeroidine M+H+NH4 Unique NA 130.1056 85.7 4 130.1088_34.7 0 115878794.5 33924648.1 36465391.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31239500.1 32422753.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31298938.5 32121830.4 136331855.1 115694119.2 28700963 33925885.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31721119.8 31713657.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29296155.3 30140540.4 132052687.3 118262815.6 30166515.1 27791930.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30254108.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30072345 30222220 116496679.1 105287214.7 33977396.2 26398605 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33410657.8 31168840.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33698151 32987507.4 142681758.1 125006429.2 31293365.4 30987355.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34672707.1 30381590.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33182320.8 34668864.9 132321255.7 0 130.1088_34.7 C07151 Metformin M+H 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47622461.6 35433029.2 35712803.1 41551994 42918308.5 44273865.6 39221611.4 42356641 45340422.4 45369161.5 42999178.9 40904022.8 40561782.7 59942129.8 44744602 18472591.4 29451555.9 42490265.7 28833554.7 41587141.2 40735589.2 38597089 39596010 34842440.3 31727224.4 34924754.9 21725742.2 31449357 36041523.2 34865294.8 35869769.6 35508291.5 37298596 36279091.6 41744306.2 39782873.4 42066424.5 36663527.9 37427387.4 33371278 33476285.6 33663261.6 33482516 33326877.9 33650430.3 23880995.4 32707320.7 32560595.9 130.5217_296.3 - - - - - 130.5217 296.3 4 130.5219_121.1 4243357.8 3579896.7 3594352.9 4466380.7 4258816.2 3574302.7 4098216.3 4874928.4 4177675 4387268.2 3463354.2 3843140.2 3593311.5 4189135.4 3326928.4 3777804 2520251.7 3579134.9 3229908.4 2480712.8 3227617 2261292.5 3148797.1 3740981.3 3220920.8 3577467.3 2328171.2 3427622.1 3195712.5 3151825.6 2621057.3 2557325.5 3416064.6 3411276.3 4176290.4 2944432 3362937.7 2892952.4 2773208.9 2693168 3579945.5 4422161.7 3229287 2477495.1 3292545.7 2455831.9 2050175.2 1382559.7 2147311.6 3876731.6 3266078.8 5546741.5 5289737.4 4526172.9 4161306.1 3431714.7 3136509.7 3318561.2 3124444.9 3770869 3442871.2 3457727.1 3388206.2 2780447.8 3404670.3 3722395.3 3783939.6 3927383 3933509.9 3804231.3 3002835.5 3280844.9 3289596.1 4133489.3 3620826.5 5515783.4 2762632.1 2871226.1 2997472.4 2935299.5 2979974.4 3415003.1 3197725.2 1664080.7 2631030.1 2264091.7 3152574.3 3141691.1 2668275.1 2893836.2 3257502.1 2636359.6 3461929.3 3114540.3 3150339.5 3201761.3 3285222.9 2258076.7 2446244.3 4142041.2 5196229.6 2144665.5 2267710 2594073.3 2401149.8 2430705.9 3472219 2806376.4 3071665 3512630.3 3372438.2 3353255.4 3737603 3276778.3 2770385.1 2608142 4485925.8 3481238.6 3876962.6 2881565.4 2407861.9 3781379.2 3180084.1 3369053.4 2752161.7 3583047.6 3833235.1 2957711.5 3384319.6 3330325 3312150.3 3032220.4 2517381.6 3259978.5 2472613.2 3338943.8 3295590 5907147.8 3806836.8 3658718 2876597.9 3437866.3 3517549.6 3515314.3 2555214.8 3511460.8 4655252.6 3025175.4 4845975.5 5050162.6 3536878.2 3081315.7 3467821.6 2696137.1 3052686.9 3475265.6 3920745.5 3863196.9 3595421.2 3509762.7 2746176.3 3705064.4 1922464.2 2487328.2 3129217.9 3569336.7 2787803.9 2430031.7 4473313.2 2692871.2 3850578.3 4095708.2 4016270.9 5944378.4 3296842.8 2566084.2 3605828.6 2908251.1 3388023.6 4311736.9 2564062.2 3071208.3 3308553.2 3275898.4 3400311.8 2778532.8 3984393.8 3114173.1 3291668.9 2478198.3 3320203.9 2571729 3111731.8 2618949.2 3128657 1967362 2940418.4 4122941.9 2642445.4 5294852.8 3732383.6 4371255 3882054 2732688 2822593.9 4249734.5 3082571 3839568 2843046.2 2727937 3848694.6 2658747 3560077.6 3075104.9 2685863.8 3298740.9 2798133.6 3761181.2 2307824.4 2735255.9 1895272.3 3367295 4331760.2 3297895.1 3016960.2 3381740 2412066.2 3159452.4 2699883.6 2447757.8 2526015.1 3029934.9 3089352.9 2628969.2 5644858 3517982.3 3422051.8 3526830.6 3098077.9 3234234.6 3423964.7 2387698.6 3065561.7 2156124.4 2825433.9 2382422.1 3033236.9 130.5219_121.1 - - - - - 130.5219 121.1 4 130.5258_97.6 0 0 1710929.8 5428312.6 786366.1 997779.9 651932.7 977852.5 775691.8 1680646.6 521114.3 1025264.9 584381.9 823016.9 529436.6 1237421.9 944787.4 1240231.2 1216171.7 448989.7 511910.1 1976996.4 1243862.5 799875.1 810018.6 1228131.1 1127497.5 1513404.1 1122043.8 1185947.7 938626.3 847105.8 615601.7 1485395.4 958190.2 890535.8 982561.1 733232.3 1199746.6 1006413.6 678410.1 394179.9 1122030.8 945813.3 825352.7 1640105.9 1083614.2 1292778.9 521750.1 827447.4 2417399.4 739172.5 600573.7 106052.8 1491497.1 728623.3 394117.5 1261828.4 1510895.7 1481039.2 771391.5 1707331 676503.4 1484244.4 1277089.2 2731471.5 1234171.1 1419431.9 1098384.9 574957.6 600687.2 454964.3 622151.2 696279 402464.2 1466276.4 664221.8 3173880.5 1057501 425295.5 901672.5 1399338.5 783436.2 634721.8 359799.6 1240289.2 275807.9 1339855.2 1293028.1 420290.7 708447.1 2621654.2 368375.2 603672.5 3385664.5 528568.1 2638122.9 317397.5 1634988.1 162829.4 505606.8 525646.6 1015385.5 889173.6 1744417.8 786663.9 2731735.4 1867504.4 646528.3 1843358.4 545868.4 1398752.3 969606.1 495908 688354.3 2266164.6 647988.3 595946.5 435122.6 691023.2 623151.8 838039.5 561592.3 2137864.8 1595131.5 756766.6 1241903.5 891170.4 2178824.4 353804.5 492661.7 667686.4 1059452.9 663081.5 464233.7 446402.1 1683104 956565.4 1000464 541071 749500.6 321950.7 598301.7 488093.9 479168.2 4181606.1 788736.8 2787628.5 3240947.1 1879652.6 220639.6 1822874 819318.4 907474.2 243409.3 302985.3 521688.2 2326928 710937.6 362831.4 691396.4 631448 831063.7 3348225.8 360969.7 695318.1 735067 732529.1 1820510.2 1392861.9 499893.8 447685.4 1983997.9 2719143.9 368116.6 1938409.5 348890.1 480508 599523.3 388881.7 1848753.7 1702142 2503893.5 506147.5 2279117.2 795294.5 631685.2 2339158.8 895868 1965665.5 486366.5 1640165.1 2958159 214736.1 2015010.9 720513.6 401947 362310.1 1910384.2 203519.2 2604358.9 603952.9 638339.2 894935.9 425632.7 674292.4 2244392.6 453181.7 562100.8 349526.4 515949 3175523.6 1078667.5 1823565.6 1718605.1 1663016.2 2750013 606085.2 535359.1 941998.5 605607.1 602252.2 524541.4 2736594 446048.6 454958.3 2963186.3 348601.7 2045846 1542211 1577882.2 1349283.6 817145 591533 534280.1 537516.6 3153078.6 986066.4 824154.8 1063490.1 389381.3 753366.4 616236 748172.3 625449.2 2158012.9 2271055.2 130.5258_97.6 C01075 N-Sulfo-D-glucosamine M+2H Unique InChIKey=PRDZVHCOEWJPOB-QZABAPFNSA-N 130.5258 97.6 4 130.5334_229.9 14402513.5 6480091.8 4112413.5 1606158.6 2632375.2 18128854.2 1375130.9 11461442.7 8867721.5 17042984.2 18463115.4 1383760.4 10288464.6 1105070.5 2140525 5561948.1 1467316.9 1205616.4 3727407.2 5106577.2 7470144.8 11088121.6 807421.5 13672431.2 15758669.3 1594476.4 992823.4 2884157.4 9386459.2 974532.2 1226897.6 673874.1 1551302.2 901627 23912116.8 1259061.1 3386497.6 1269528.4 2136806.8 3673579.5 1019480.3 2311370 4712051.5 822372.9 7458336.8 923333.3 643929.7 1588149.3 1077434.4 1700362.8 1021499.9 579338.4 6769132.8 370448.9 3251723.7 1841927.9 378379.3 1324303 1183435.6 11355858.3 411388.8 1500064.8 2218822.4 15414569 19902551.9 19072934.9 7614233.3 6919485.4 3740201.4 3340809.2 7654362.9 7931194.3 8990476.2 15664943.7 11581491.4 4048061.8 1392494.6 546521.5 4991564.3 8001116.1 1594682 3980365.4 9247482.2 212041.9 0 441029.9 576717.2 4126953.5 0 0 19863083.1 50613.1 4992768.1 62404.5 0 3211192 10648615.7 958872.4 0 0 682303.3 7833186.3 10923811.3 4784141.4 1585885.3 2601238 1882169.1 555175.1 4315287.9 10424296.4 2123982.8 1524822.4 11218341.6 3028328 983557.7 1096163.4 1583303.7 818662.1 8788135.8 1243812.8 907276.1 1521250.4 16826886.4 1412153.8 636529.1 15000081.6 5423212.8 759516.7 600475.3 6167009.6 921544.2 792298.2 3670069.6 3847034.5 1309568.1 986065.5 1697633.7 16889868.1 16538222.1 872367.2 5210384.1 699226.3 8362647.2 1259119.8 635495.4 1512034.1 22332165.5 4337847.6 897217.4 1719883.3 8950430.7 1004634.4 11760425.9 950005.6 28868585.3 706298.9 8606240.7 875746.9 20436736.3 7591649.6 890628.5 2693704.2 5222547.8 1006572.4 956824.4 5197801.1 5609205.8 731507.1 4494271.6 769071.1 770275.3 12912699.3 12317800.2 8370393.7 1414443.3 367785.5 890957.5 8691051.6 1026441.7 2275328.2 1009934.6 1076705.1 1144459.8 10510334.1 1103437.8 559612.9 13732012.6 5129826 1817494.9 2152373.9 1415911.4 1056176.8 713870.1 5891396 1655737.1 0 3365262.5 3816638.6 5360128.3 13984529.9 2414291.8 2824232.2 2764230.7 27481644.2 2552933 2737856.8 5442072.6 3284597.1 3537324.5 3096540.8 3092419.8 2708479.4 14715422.5 3506934 1948115 10090538.1 3123284.9 2783229.8 3946796.5 1881003.9 2421085.8 3810384.1 5195385.7 1802970.5 1817473.5 2486830.8 3421109.5 2955627.2 2126450.3 2340002.9 4301019.7 2463192 2147312.4 14878544.9 10525092.5 2634795.5 2803274.4 2017066 2681987.4 2343306.4 2523142.6 6052692 2126953.5 2734732.2 2240061.3 1737000 2483423.6 130.5334_229.9 C14081 CBS 113A M+H+NH4 Multiple NA 130.5334 229.9 4 130.5334_35.7 17325732.3 1197805.6 1095753.7 976481.8 774877.2 850964.4 863227.5 3675110.3 1354153.1 778446.9 867380.9 853665.1 955862.8 1017388.3 1168181.1 1140647.9 815990.9 773241.7 672398.6 2237222.3 821488.3 802983.1 735825.4 2502372.3 769945 1313985.1 863382.9 1459715.4 832165 800157.5 742742.1 733082.5 723638.7 1038386.4 812885.4 626479.5 746837 770918.5 844790.5 1490491.3 861024.4 792499.1 918451.7 780507.9 773645.7 774841.3 806917.8 717136.7 762985.1 834943.5 866844.5 1522037.6 1091192 1524813.5 2051503.1 2162607.4 589505.8 405791.5 401093.3 1882309.2 1971220.6 708244.2 1094653.7 698081.4 491937.2 432941.4 6277059.5 1213222.6 1450635.1 2440322 210551.5 153730.6 150127.8 1342739 699912.6 782016.9 950215.2 4217711.5 1862736.8 1396732.1 2781390 0 904604.6 318366.9 385780.5 557010.4 704071 5985664.8 318052.2 189502.5 281371 486718.1 1501806.9 491155 187134.6 562917.6 47913.7 521703.8 124800.4 226611.3 788167.5 607443.6 548337.6 2359669.4 4532112.2 1448656.1 933836 409236.6 811329 1461487.4 1197192.9 955988.9 2408517.2 1345759.4 810463.4 898087.7 119621.3 839198.2 954520.9 550127.9 710941.9 977795 738608.1 547313.8 473066.5 217729.9 1585790.7 1641460.7 713507.3 653534.8 825090.2 688158.6 688449.7 552476.7 881443.8 2146217.9 3674666.3 2207940.2 704459.8 670727.8 809034.3 910711.7 2095921.6 1067431.3 1084729.3 985760.3 1252613.3 1156549.9 1204971.3 311517.8 750378.2 289471.1 864490.1 486842.1 1600071 42237.3 1563475.7 0 1112310 675744.4 764794.9 322514.5 1571322.3 2405936.6 502233.9 4214165.2 1031456.2 1904416.9 1035470.8 673690.1 2052509.4 991738.5 916900.2 1633609.3 558482.5 785321 922706.3 1790076.5 3026359.6 1257058.9 624658.7 996130.9 822776.2 1228746.1 700186.4 896142.7 2146755.1 150435.2 923255.6 823843.4 1120018.3 973182.9 997049.8 987767.3 765966.3 1015939.1 2028114.4 1805391.8 2198382.7 701605.8 669937.6 681517.4 1899723.1 317470 1294108.2 1184839.7 1869579.9 1195435.9 1122947.9 1258764.4 1751288.8 1145905.7 1188592.9 1451113.1 1383285.4 1229452.6 1002124.8 1185663.3 976402.3 1140596.5 1056438.4 2636148 1205042.5 806598.1 783785.8 259214 841000 1105294.4 1605834.5 1124704.7 1236503.1 928979.1 1019437.8 1020155.6 1409052.6 973093.3 993150.6 740928.8 1081537.2 1653045.2 1454169.8 749835.1 1006438.8 2144010.7 699196.1 853560.5 898853.4 130.5334_35.7 C14081 CBS 113A M+H+NH4 Multiple NA 130.5334 35.7 4 130.5418_244.8 587030.6 266193.9 390653.2 450135.2 262169.3 391247.3 216457.9 225943.1 614039.9 202943.8 542166 352559.5 365707.3 164815.1 403114.1 209990.3 218171.7 286355.2 355798.1 179059 204902 220830 333833.3 305826.8 579802 303341.3 281757 440720.4 246574.3 357179.7 167463.3 248605.5 626436.7 268737.9 253815.1 220017.8 192053.6 652083 237003 377333.3 362304.2 244672.7 353323.6 366036.3 212819.3 455013.6 296523.9 401013.4 470970.1 669493.2 529046.7 329885.1 406736.1 631832.6 426800.4 436948.1 534664.9 141037.7 146503.3 475144 185057.9 422303.2 421825.2 519097.1 178230.3 462301.6 164583.9 338562.6 350431 241473.4 267604.6 586237.6 246652.9 339752.9 227747.7 672275.3 470056.6 210246.7 367175.3 241509 234819.6 203140.7 401605.7 345945.2 371937 320718.6 370401.1 261149.3 334227.1 264245.6 485224.6 339834.4 271469 441640.5 197671.8 213010.7 247855.3 203234.2 583484.6 175357.8 449247.8 615432.7 453622.5 396834.8 245268.5 382001.3 210738.5 676352 231428.5 265927 194605.8 216720.7 266564.6 318674.7 428820.2 313799.9 163106.8 230660.4 269356.4 301561.5 171345 262082.2 467510.5 249434.1 287307.6 405905 385681.5 401151.5 225393.9 203503.4 456284 300338.7 647381 215370.7 483752.9 164426.3 296685.7 458096.3 397983 184548.1 208766.2 363129.9 288360.7 244810.9 399157.3 391742.9 753086.1 292944.9 282262.2 547795.8 314006.9 231448.4 473467.6 196240.5 315066.7 352293.5 401302.4 190597.2 362090.2 565746.5 175437.2 619093.6 208192.8 333287.5 288454.4 218123.1 251371.8 223422.2 396096.9 583909.3 331803 259762.9 198727.6 421327.1 275559 359602.1 540542 454071.4 348048.4 452461.3 282767 361461.4 208389.2 404040.9 184525 435820.4 642376.7 410752.5 257443.6 311896.4 145774.3 434014.3 440520.4 150725.4 266327.7 652244.6 201501.8 293977.7 214412.2 455212.7 448320.5 254394.5 385846.7 368053.9 312056.2 235208.4 551302 439918.7 262785.5 223842.1 332984.5 316810.2 260470.6 190786.1 174450.7 227522.5 396136.4 376095.5 337100.5 343241.1 228424.3 404782 224378.5 219862.4 270525.5 209796.7 413565.9 662472.5 352902 454619.1 434792.1 296577.4 894845.2 250234.3 284300.4 591425.4 397690.6 511746.6 288727.4 501450.1 311310.7 349007.7 245014.6 209858.5 410210.4 158502.9 334156.9 130.5418_244.8 C06721 cis-12-Dihydroxy-12-dihydrodibenzothiophene M+ACN+2H Unique NA 130.5418 244.8 4 130.933_113.5 327903.8 284702 188028.1 205951.2 697471.8 626659.5 451933.1 387775.1 424179.2 537824.6 444274.5 431863.6 721685.2 583626.3 458643.6 569994.6 501418.7 478693.5 417749.7 430998 463083.2 466017.3 634952.8 450208.4 724683.2 155308.5 0 349809.2 665121.4 511041.7 373273.1 433629.3 731064.2 321083.6 722331.7 325256.4 390891.8 315161.5 326573.6 354118.4 336609.1 462576.1 371426.9 605923.8 330710.6 379086.5 280593.9 407485.5 543039.5 150119.9 0 0 0 0 146762.5 568968.9 269711.9 273280.4 407402.2 496935.3 532183.1 430066.9 362281.8 572741.4 774926.7 481496.6 722324.4 480937.1 344437 293431.3 354793.7 375456.9 252547.4 739548.3 0 0 556387.3 558476 539776.5 350087.2 612761.5 617964.2 281112 300063.1 577326.7 337657.5 298250.8 344216.5 391939.3 655220.8 356985.2 349294.8 330909.6 390283.1 353865 458529.1 706158.8 0 0 0 0 0 0 0 154172.9 156350.7 478061.9 263567 423128.6 622965.7 735663.8 540582 335804.8 384814.4 381174.7 305939.6 589635.4 304895.9 739005.9 417149.2 458827.3 385741.2 551206.1 0 471749.4 446616.6 606939.3 378977.4 339868.8 475849 323150.3 522837.2 746016.4 402871.5 299149.3 470153.7 395328.1 0 479992.5 313886.1 517936.2 304912.4 388639.9 372753.1 291536.9 431273.9 0 0 0 0 0 515511.9 348739.8 282010.4 361769.2 517247.9 423282.4 420981.6 302111.2 390918.6 378380.2 454021.9 331980.5 348220.8 437959.6 355331.2 368070.8 392090.9 346693.6 401012.1 1128932.3 704404.7 556329.5 0 0 340482.5 310967.8 293293.9 421542 383691.2 627640.6 235009.4 600658.4 453920.8 302082.9 560238.8 365794.7 489946.2 383944.9 333333.5 301656.8 336796.8 372100.1 460601 343150.7 554797.1 0 0 0 0 0 0 0 636006 735119.6 295164.5 319166.4 299041.5 294097.3 266495.2 257124.4 497248.2 571502.4 598058.3 291668.3 357540.4 278639.9 398410.9 446364.6 304720 383500.9 368498.5 0 0 0 464994.9 820125.7 418559.9 426768.1 719067.4 599426.8 336394.4 705375.4 323543.1 0 434153 330541.8 428502.9 350387 309910.5 291325.1 377469.8 315885.9 0 0 0 221218.1 130.933_113.5 - - - - - 130.933 113.5 4 130.9665_292.9 4783590.1 3870308.4 3174104.8 2258409.2 8531843.1 10726812.9 9105118.9 7257013.6 7727262.5 10007879.1 10266100.1 8285480.5 8799915.7 7810416.7 6098904 8622693.4 7286339.7 6131152.6 7280694.3 8882195 7113788.5 4924389.4 6656773.8 7600848.6 7393643.2 2424179 1787108.9 4146526.4 5657569.2 5309603.3 5247603.4 5541104.4 5349689.3 5514436.5 4661373.6 5089256.6 3550966.2 5468858.4 5622182.9 5435746.9 5299189.6 5369074.3 5156426.2 5082053 4189993.7 5143592 4976232.7 4674012.2 2844447.1 2119511.5 1480273.3 1053463.8 1147308.3 1362465.1 2727160.5 4621351.5 4190344.1 5838421.8 5505607.6 4635306.6 6046273.6 7001830.4 7520022.2 6700548.1 7966957.8 10354789.3 6636147.5 10408435.7 7395272.3 6069353.7 5384270.2 6252573.6 5258996.3 7576243.8 2499525.5 1519891.3 2419195 4266028.8 4672926 4877172 5741821 5741579.3 5911303.3 6005007.8 5622272 5996244.9 5655151.1 5154405.6 5142554.3 6350247.7 6698793.6 6197244.8 6880625.7 5484944.1 5530532.6 5660731.1 7046490.4 1950541.1 1335373.6 500388.2 0 936314.7 628714.8 3227099.3 4261500.4 4125089.7 6236792 5158917.6 5045946 4549774.3 7185564.1 5848521.1 8749870.5 6514483.7 7665839.5 5010802.5 5814550.5 6322013.6 6492027.7 5403029.7 6512464.1 6571480.7 8437009 2307718.2 3623872.8 5229620 5203236 6164311.8 6124403 5559800.9 4930906.1 6297519 6797369.1 7066419.3 5226881.9 5552050 4050614.7 5366192.9 8214633.5 5484232.1 6276681 6242877.5 5793959.2 5303495.4 6311834.2 7865101.8 2889288.7 408693.2 0 0 957841.1 748862.5 2332238.9 5388559.9 4607445 7210070.9 2507353.6 5676970.3 7917449 7475499.9 5129194.1 5962477.4 6395016.3 7515581.7 6035639.1 8823077.4 6889205.4 6696586.6 3339116.2 5710444.5 5833417.9 7552562.3 7875777.3 2216360.2 1465702.5 4036868.2 5170696.4 3230338.4 5608002.4 5669998.4 4971827.9 6116493.4 5738209.5 6286621.9 6220036.8 5413022.6 7289796.9 6260928.5 5649976.8 5337036.8 5069377.3 5450586.3 6065153.5 5830643.3 5826272.9 6804229.4 3082430.7 2456163.6 1164380.8 1215682.1 1364309.4 1159283.8 2686886.4 5908122.4 6042097.8 6424835 6791697.3 6290066.8 6049384.8 5067283.7 4640788.9 6154395 9167895.6 6578983.5 6521253.2 6120135.1 7047697.2 6877677.9 6928246.4 6857229.3 6290245 5643530 1002779.9 1089377.1 1789307.3 3917917.8 4523437.4 5315971.7 5922901 5750999.9 5528978.8 6190627.8 5890745.5 7409749.1 4703052.7 6073272.7 6107862 6183435 6256013.7 3984648.4 5534584 6097669.2 5847447.7 2542985.6 1508107.3 1804035.5 3292295.5 130.9665_292.9 C14860 22-Dichloro-11-ethanediol M+H Unique NA 130.9665 292.9 2 131.0225_293.2 6776430.8 4548790.9 3140813.7 3775783.1 3328094.8 7715202.3 3215286.4 3070588 6992634.9 3579797.4 2985153.6 3660908.5 3828058.7 5668428.2 3850681 4183912.7 3563262.7 0 3683238.1 2038490.1 4143243.8 4895164.5 4975381.4 4530527.3 3807204.8 3123414.2 3074447.1 2632712.8 4238405.3 4597034 5152262.1 5093545.1 5001428 4101412.3 5317638.6 2613841.7 3747362.1 3301186.2 5096212.5 3286953.9 3325100.4 4362059.4 4339212.6 3235293.4 4036875.2 4769591.6 4899811.3 2294126.1 4047177.4 3600310.6 2918150.9 2555227.8 3521238 1403560.2 2703068.9 3336003.3 5387222 4703357.5 5548433.1 6052250.1 4995980.2 3121209 5245231.2 3780789 5653679.1 3673729.1 2602897.3 4467499.4 4973397.6 4067535.6 2680969.4 4204946.1 3535143.5 4491256.5 4465892.7 2178418.5 3606480.6 3791360.9 3548328.3 4141360.1 4465741.3 3646862 3801149.7 5493048.4 3487346.4 5332408.2 5236576.5 4996227 3189728.5 5379636.3 4191844.1 3301656.9 5641757.5 3981268.9 3788163.1 3799576.7 5559642 3440241.9 2266831.1 1109354.9 1780281.9 1724525.6 1789859.4 3697848.4 2774274.3 4258951.9 4078062.4 4313101.4 3337080.5 3785564.8 6372759.8 2660595.4 4407351.4 4562385.1 4052285.5 3034016.9 4340666.4 4236059.5 5518997.3 3230729.6 3397239.7 3860900.3 5887958.1 3562694 4538835.3 5322370 4709551.1 3166324.7 4832928.8 4917657.4 3780344.1 5185454.8 3768238.3 6325177.8 3701390.4 2337838.1 3793700.3 2849999.9 5414468.5 3732217.6 5011571.1 4780339 5141359.2 4618706.8 3792743.1 3949705.8 3135002.3 2739896.9 1731540.7 2095796.9 2724260.1 3880949.2 4698388.2 4127359.8 3857149.4 5513952.2 7520626.8 5372504.9 4861509.4 4834393.3 0 3016742.1 1924262.7 3704372 6032056.7 3678803.7 4516395.2 5445309.9 3302784.1 5200939.6 5479622.3 2952712.3 2411077 2705254.7 3222133.1 4646009.2 5366607.4 2861785.1 3877541.2 3657257.8 4489972.7 3707580.8 4075005.5 4394503.9 4379289.4 3556885.3 1898992.2 3251608.7 3908754.5 3267251.7 4377705.2 4083442.9 3572420.6 4701027.3 4423864.8 4085535.7 3148481 2887342 2549457 5388727.6 2239697.9 2793764.8 4357593.9 4789019.4 3747058.6 5510309.6 4638180.8 3785536.8 4390811.6 4869425 4586674.4 4277815 7049632.4 4585706.7 4813096 5032475.3 5109460.6 2951574.8 3546343.9 4179987.6 2522156.7 3465218.3 2954026.4 3105290.4 3377659.9 3953664.7 3366879.7 3646758.5 3598311.2 2489309.2 2647944.7 3090294.2 3614150.2 3682838.4 3291948.8 4636305.6 4449676 3916794.7 2995305.4 2789520.5 2114065.6 3204587.3 1548067.7 2629823.8 2724549.1 3590668.6 3810233.4 131.0225_293.2 C00085;C00092;C00103;C00275;C00446;C00636;C00663;C00668;C01002;C01094;C01097;C01113;C01171;C01172;C01177;C02888;C02962;C02965;C03251;C03267;C03384;C03546;C03606;C03654;C03735;C03811;C04006;C05001;C05345;C06019;C06155;C06312;C10056;C10086;C10088;C15924;C15926;C18096;C18984 D-Fructose 6-phosphate;D-Fructose 6-phosphoric acid;Neuberg ester;D-Glucose 6-phosphate;Glucose 6-phosphate;Robison ester;D-Glucose 1-phosphate;alpha-D-Glucose 1-phosphate;Cori ester;D-Glucose alpha-1-phosphate;D-Mannose 6-phosphate;alpha-D-Galactose 1-phosphate;alpha-D-Galactopyranose 1-phosphate;D-Mannose 1-phosphate;alpha-D-Mannose 1-phosphate;beta-D-Glucose 1-phosphate;alpha-D-Glucose 6-phosphate;Hexose 1-phosphate;D-Fructose 1-phosphate;D-Tagatose 6-phosphate;D-Galactose 6-phosphate;6-Phospho-D-galactose;alpha-D-Hexose 1-phosphate;beta-D-Glucose 6-phosphate;Inositol 1-phosphate;myo-Inositol 1-phosphate;1D-myo-Inositol 1-phosphate;D-myo-Inositol 1-phosphate;1D-myo-Inositol 1-monophosphate;Sorbose 1-phosphate;L-Sorbose 1P;L-xylo-Hexulose 1-phosphate;L-Sorbose 1-phosphate;D-Allose 6-phosphate;D-Hexose 6-phosphate;Aldohexose 6-phosphate;beta-D-Fructose 2-phosphate;beta-D-Fructofuranose 2-phosphate;D-Galactose 1-phosphate;myo-Inositol 4-phosphate;D-myo-Inositol 4-phosphate;1D-myo-Inositol 4-phosphate;1D-myo-Inositol 4-monophosphate;Inositol 4-phosphate;D-Hamamelose 2(1)-phosphate;(3S4R)-Ketose 1-phosphate;alpha-D-Hexose 6-phosphate;alpha-D-Glucose 3-phosphate;1D-myo-Inositol 3-phosphate;D-myo-Inositol 3-phosphate;myo-Inositol 3-phosphate;Inositol 3-phosphate;1D-myo-Inositol 3-monophosphate;D-myo-Inositol 3-monophosphate;myo-Inositol 3-monophosphate;Inositol 3-monophosphate;1L-myo-Inositol 1-phosphate;L-myo-Inositol 1-phosphate;Fructose 1-phosphate(pyranose);beta-D-Fructose 6-phosphate;D-arabino-Hex-3-ulose 6-phosphate;D-arabino-3-Hexulose 6-phosphate;D-arabino-6-Phospho-hex-3-ulose;myo-Inositol 5-phosphate;1D-myo-Inositol 5-phosphate;L-Tagatose 6-phosphate;Demethylbellidifolin;1358-Tetrahydroxyxanthone;Norathyriol;1367-Tetrahydroxyxanthone;Norswertianin;1268-Tetrahydroxyxanthone;L-Gulose 1-phosphate;beta-L-Galactose 1-phosphate;L-Galactose 1-phosphate;D-Allulose 6-phosphate;Oxydeprofos M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H Multiple InChIKey=GSXOAOHZAIYLCY-HSUXUTPPSA-N;InChIKey=NBSCHQHZLSJFNQ-GASJEMHNSA-N;InChIKey=HXXFSFRBOHSIMQ-GASJEMHNSA-N;InChIKey=NBSCHQHZLSJFNQ-RWOPYEJCSA-N;InChIKey=HXXFSFRBOHSIMQ-FPRJBGLDSA-N;InChIKey=HXXFSFRBOHSIMQ-QTVWNMPRSA-N;NA;NA;NA;InChIKey=RHKKZBWRNHGJEZ-ARQDHWQXSA-N;InChIKey=BGWGXPAPYGQALX-OEXCPVAWSA-N;NA;NA;InChIKey=NBSCHQHZLSJFNQ-VFUOTHLCSA-N;InChIKey=INAPMGSXUVUWAF-XCMZKKERSA-N;InChIKey=ZKLLSNQJRLJIGT-OTWZMJIISA-N;NA;NA;NA;InChIKey=PMTUDJVZIGZBIX-ZXXMMSQZSA-N;NA;InChIKey=INAPMGSXUVUWAF-CNWJWELYSA-N;NA;NA;NA;NA;InChIKey=INAPMGSXUVUWAF-PTQMNWPWSA-N;NA;InChIKey=BGWGXPAPYGQALX-ARQDHWQXSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 131.0225 293.2 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 131.0279_203.2 928815.1 638199.7 482949.4 0 686985.4 528964.8 1507998.8 2768156.3 0 0 0 0 0 313006.1 0 2228106.2 476124.9 0 769838.3 361913 0 0 491153.1 1313372.9 0 358069.6 0 0 0 0 0 447025 0 0 0 0 0 672118.8 2811012 1271713.6 0 0 0 540870.1 420752.6 401666.1 363751.1 461115 0 2444856 840296.3 1776329.7 0 1763410.1 218793.4 856614.6 951637.1 463973.9 712114.4 984509.8 654887.5 460048.4 1416326.6 700969.5 0 920878.3 687531 688192.5 1720385.7 956372.7 660631.3 0 352957.2 483539.5 1772858.7 1120917 557784.2 1543721.4 0 555275.9 1360624.3 1596500.5 1655683.5 0 745153.5 713673.3 0 126180 0 330841.2 0 197666.6 0 619521.9 537274.8 0 0 0 0 381605.1 630048.6 0 0 0 0 0 653139.7 527225.7 0 879620.8 0 0 0 0 715158.1 400897.1 0 0 0 0 0 689989 0 0 0 0 0 0 436232.6 1035134.9 0 509361.4 0 0 502947.1 0 0 0 0 644581.1 0 0 0 0 3673290.5 0 0 1097513.9 701553.4 990283.8 1131266.5 0 0 0 0 0 0 0 0 1066886.7 0 0 439370.4 0 0 0 0 672150.9 0 0 0 0 0 1636732.9 0 418945.9 734774.6 463535 0 1361975.4 0 405331.7 0 542244.4 787368 586698.2 3510223 0 777067.2 0 0 554711.9 0 489507.2 0 0 0 0 0 786495.4 715289 0 0 0 0 0 565847.7 0 600273.4 671085 0 719943.8 0 0 645519.7 632272.9 0 0 0 0 0 0 0 0 757124.5 717419.1 438164 0 2432489.1 0 0 0 0 763444.3 0 0 0 0 490915.2 732842 3785770.4 0 0 0 0 0 798197.1 131.0279_203.2 C20345 Isopentenyl phosphate M+H-2H2O Unique NA 131.0279 203.2 4 131.0339_71.5 3537403 2331262.6 964220.2 1071292.7 457198.3 0 0 0 0 0 1030223.6 747853.7 0 0 570754.7 0 87739.6 756673.2 443242 691470.6 0 0 0 1177894.7 0 1194630.3 1145989.8 751180.9 0 1228708.5 183548.9 226189.6 536745.7 230508 0 730626.4 338514.4 126816.5 467 160538.7 0 0 0 0 250148.2 754688.3 666214.7 0 812905.5 764049.5 2589454.8 3121829.9 2067406.5 2278108.5 388854.9 322880.8 346516.7 316585.3 343456.5 563034.6 446748.9 2922363 554930.4 517784.5 562877.3 393750.2 0 362530.8 549948.4 392719.8 2048496.8 0 415866.5 2705285.6 1642310.5 1532521 324415.6 0 455053.6 0 850146 424259.9 394817.5 351740.1 379960.1 1384417.3 361158.1 634884.9 0 320010.9 330378.4 526243.6 429904.5 296078.5 362356 0 203863.8 1019209.8 999784.7 2283744.6 2442331.1 1097252.3 1141290.4 0 594936.8 440235.3 436184.1 0 763946.3 553226.2 312022.4 448033.2 327368.6 614760.8 1297538.2 0 603627.9 981242.6 366364 817136.8 266708.7 1129248.9 351111.4 993093.7 0 416149.5 0 0 781662.7 454912.1 0 850012.1 0 739665.5 611887.7 819548.6 342737.5 0 0 287639.6 0 317940 0 234463.9 372756.2 558811.3 1938194.6 1927409.4 4550444.1 2687471.6 2031121.5 100895.8 91244.9 392869.5 0 0 0 912760 0 0 419363.1 2192213 491437.5 130239 798437.2 0 1317792.2 1343128.1 291328.2 0 855336.8 0 254986.8 1937695.7 262329.8 437859.6 875001.6 489655.4 1063499.8 0 722309.9 125372.4 1486215 0 650882.7 572831.9 0 362438.2 665306.1 0 0 377417.7 443124.9 516321.9 0 0 1448805.6 833741.4 2522773.1 3316817.4 1381233.5 1232286.5 0 0 487098.7 545528.3 330725 0 204885.1 1235143.8 1128951.7 69433.1 0 1372311.9 563651.4 450149 0 438671.6 0 804952.3 0 274262.8 1936003 1926706.3 620243.3 731143.9 731391.6 862300.4 0 257448.9 483431.6 272436.2 0 0 0 0 0 406484.3 795545.7 0 507674.7 0 0 837567.8 641825.4 1722250.3 189648 131.0339_71.5 C00490;C00490;C00490;C00490;C00490;C00490;C00490 Acetylpyruvate;Acetylpyruvic acid;24-Dioxopentanoate;Itaconate;Itaconic acid;Methylenesuccinic acid;Mesaconate;2-Methylfumarate;Mesaconic acid;Methylfumaric acid;(E)-2-Methyl-2-butenedioic acid;(E)-Glutaconate;trans-Glutaconate;trans-Glutaconic acid;Glutaconic acid;25-Dioxopentanoate;2-Oxoglutarate semialdehyde;45-Dioxopentanoate;4-Oxoglutarate semialdehyde;2-Methylmaleate;Citraconate;Citraconic acid;Methylmaleic acid M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=LVHBHZANLOWSRM-UHFFFAOYSA-N;InChIKey=LVHBHZANLOWSRM-UHFFFAOYSA-N;InChIKey=LVHBHZANLOWSRM-UHFFFAOYSA-N;InChIKey=LVHBHZANLOWSRM-UHFFFAOYSA-N;InChIKey=LVHBHZANLOWSRM-UHFFFAOYSA-N;InChIKey=LVHBHZANLOWSRM-UHFFFAOYSA-N;InChIKey=LVHBHZANLOWSRM-UHFFFAOYSA-N 131.0339 71.5 1;1;1;1;1;1;1 131.047_78.3 6154196.6 4165336.6 4985526.8 4888533.5 9345231.1 10340224.6 10394377.2 9268517.7 11317113.9 10170811 6564222.3 10542501.7 6985161.4 8297809.1 9303077.2 8129932.8 9198496.1 9656331.7 8916311.1 11521233 11046702 12742492.7 10567357.8 7602471.6 11956677.2 5285394.8 5083340.2 9033377.6 16307623.1 6685502.3 9007664.9 10788036.4 7678831.9 8715426.6 9240907.6 7246140.4 6860503 11531486 10742963.6 7739122.5 6593714.8 10613099 9232858.1 10277746.4 10640456.7 12756175 10747001.6 10461619.4 4525152.6 4497185.9 4778487.1 5957054.2 7449466.6 7337744.3 8619079.2 8220602.4 8678914.3 9350979 8645952.7 10731260.4 13573606.3 7393793.4 10472893.2 8532180.3 14037966.4 11641380.9 12304991.7 9059668.9 9245048.1 12358435.9 5222122.4 8948686.8 9572491.6 13885988.9 6303819 6307273.9 8285641.4 12131736.8 10806559.8 11610718 8603875.1 13011239.8 15417566 6622583.7 8686913 11451390.1 8103968.4 9522997.5 10701813.8 7462261.7 10122675.2 5775688.5 8511222.9 11748123.2 7371325.9 9905696.5 10184580.4 4394751.2 4086722.6 4657761.7 4755264.9 4218962.1 4447258.6 10452637 11177513.5 8426737.2 9637121.5 8933405.7 10040601.8 13057228.5 12251820.7 9060996.1 13598155.5 12079282.5 9929584.8 8474210.1 7598110.3 5419125.5 8428385.8 9066209.1 9740276.8 8223119.8 8875877.8 4578606.8 8749802.8 7960614.5 18607263.3 8831108.1 6067473.2 9912042.3 7943825.9 7330047.8 10897108.8 10328976.4 7552472.2 6753151.1 7907623.6 0 10332157.4 8814777.2 9608991.1 8843783.4 10311286 8192344.5 10772216.8 13576146.5 8179120 8455297.1 8095769.8 5246106.1 8282652.2 2133591.2 9735562 5362449.5 9431778.2 5588889.4 8620647 6584328.5 5565662.2 10823695.9 10519213.6 10855437.2 5642436.6 7180531.7 7213536.9 13908008.2 9265376.5 8777206.5 8553255.8 10748041.4 7992075 10349090 9643305.9 7916649 3021353.5 7114652.2 7948098.7 13647521.2 10705453.2 15405992.5 9568852.1 10940892.1 8215240.6 9191740.8 10202549.4 8127038.7 10755985.7 9056949.3 11570771.5 8620588 9781649.1 8180747.8 9892796.2 10620495.3 10269567.2 12162696.5 6619508.7 5845448.9 5106022 5406843.3 5185535.2 4884320.3 11474943.8 7691924.6 10987667.9 11071467.2 11942292.2 12036797 12146829.7 6390051.9 11651990.9 12105824.3 12159597.6 12767329.2 10430293.7 12510183.6 12838794 9935545.9 8860818.4 11086846.6 10722765 12920592.2 5791809.4 5806517.5 8603375 11550336.5 8058712.9 9227359.5 6988677.2 9811226.8 9830092.9 9251512 8099968.5 5692752.6 0 8521395.3 8847919.7 9784747.7 5768887.8 9539460.1 8111829.7 9611245 7915731.6 4263633.1 4045940.4 3902976 7017151.3 131.047_78.3 C03093;C05646;C05830;C09001;C09263;C10714;C16828 78-Dihydroxycoumarin;Daphnetin;5-Hydroxyindolepyruvate;8-Methoxykynurenate;Xanthurenic acid 8-methyl ether;57-Dihydroxychromone;Esculetin;Aesculetin;Maculine;13-Dioxolo(45-g)furo(23-b)quinoline 9-methoxy-;Caffeoquinone;Caffeic acid quinone M+2ACN+2H;M+ACN+2H;M+ACN+2H;M+2ACN+2H;M+2ACN+2H;M+H+NH4;M+2ACN+2H Multiple NA;NA;NA;InChIKey=NYCXYKOXLNBYID-UHFFFAOYSA-N;InChIKey=ILEDWLMCKZNDJK-UHFFFAOYSA-N;NA;NA 131.047 78.3 4;4;4;4;4;4;4 131.0492_46.3 11487531.1 16352720 13095922.6 13957201.5 24279559.1 17542654 16326661.3 17876274.7 22323881.2 15609201.7 16726646.5 14776189.9 15305424.3 18756630.4 15703080 13966687 16171361.7 27809619.1 14812704.8 17109543.6 15814341.2 19064750.1 14723145 14591815.7 16642169.3 13893811.9 14258559.6 13054443 20556454.7 17678533.3 18997605.8 17967408.9 19248177 21746313 26852531.3 16927079.4 16289669.3 15631699.4 17898283.2 18132250.7 17731405.8 16731389.4 18268046.6 16400401.7 15563449.5 18758715 17474900 15577219.6 13574021.4 13031206.1 19034152.6 20394203.7 16722473 16797135 16691527.9 14979513.7 14954598.9 16499739.1 15561531.7 19519757.9 19872343.7 25535621.2 15622574.7 16925738.5 21039706 23775328.9 17317993.1 17323105.3 16960333.5 24172253.3 22544558 18964188.2 15701859 14828992.1 16211734.6 15955715.7 15708530.9 18667062.1 15325854.4 16732063.4 13855462 14976754.1 23076230.7 12802746.9 16190681.2 18628931.4 15230664.8 13086974.8 21276245.8 15747571.5 18197733.6 12971586.9 15673291.1 11972877.1 14698113 15070494.8 18974795.7 12766805.1 13060078.2 20364613.4 17875527.1 14864866 13961318.8 21224165 14725497.8 12586015.4 19031599.3 15369522.8 15257020.9 19576819.2 19748758.7 16187819.9 21939345.5 17875705.9 17153635.8 14197694.3 22440980 17918374.7 14142866.2 15526397.9 18210553.4 22931275.8 17185471 15142760.4 16762790 15817109.8 28460661.4 16041689.6 13342447.1 17217996.4 16023101.7 18129715.2 20607974.8 18146443.1 16427223.3 15142630.4 16636243.1 8095700.2 15834720.7 14511009.4 19076552.2 16017280.9 18409953.7 15118488.2 19370262.1 19433230.9 19516578.3 18716094.1 24078818.7 18855251.2 20639143.7 7241022.6 15150685.4 12513273.9 17610518.2 15750413.5 15498455.1 17929087.6 14555263.8 18176119.3 17612216.8 20075110.8 11968831.3 18593655.9 21204433.5 24529628.3 15706153.7 16648651 20769900.4 14779956.7 16603668.6 15096306.8 17467385.6 18374134 9273426.6 17722666.5 16251088.1 18295949.5 16354525.8 20749897 23097481.3 16992813 15745935.6 18939498 20446613.5 20575705.1 18781301.5 12993850.1 13622545.8 18004385.3 15999492.3 17509821 19030524.2 21613769.2 18466670.1 15801102.5 19095680 19000826.8 18862195.3 19069965.7 13426938.1 13785722.3 17981399.6 17402481.3 17983366.4 18293669.5 19333825.4 21494323.8 18801607.6 17189376.5 15038035.7 15545328.5 18743436.7 21950939.1 23002971.7 16362535.3 21833606.2 15406633.4 11418179.4 18711613.2 18274711.8 20637935 14602099.1 14748230.7 17187801.9 19817410.4 16586742.4 20134383.6 18324039.3 16985489.1 16301672.1 16362778.9 11988297.9 18097712.5 6491161.1 14369222.7 15786871.6 19029957.4 17559437.7 21066398.9 20678447.3 22415375.1 15693381.7 13409044.3 12099425.5 18242082 13991679.6 131.0492_46.3 C16483;C16484 4-Fluorocyclohexadiene-ciscis-12-diol;1-Fluorocyclohexadiene-ciscis-12-diol M+H;M+H Multiple NA;NA 131.0492 46.3 3;3 131.0533_78.3 108245780.3 69409399.6 84168565.6 84862453.9 155331228.9 169814915.3 178527913 154678333.2 187656324.5 169291098 106405788.4 170604573 114934744.5 131929271.2 154616305.2 134627330 153413687.2 164041234.9 146259354.7 185975107 182151706.8 209691265.4 162040766.1 130802102.8 200834806.6 89752038.5 89811156.8 147300650.3 271300571.6 114210471.8 161696845.1 176642723.4 126757797.7 144705592.5 156304595.6 129539718.5 120772848.9 193377988.5 183709873.9 128876020.5 109683404.9 178423764.7 150938495.8 173623987.3 173906586.2 203241369.3 177372552.9 170354908.7 77265482.2 74404878.3 82577089.7 93985873.6 121486979.6 124218024.6 141424575.4 133479457.7 147416399.9 155693918.5 140789654 178433735 216731046.1 123350448.9 174054169.5 139142692.6 236333334.6 192814197 205809359.7 147976630.5 160893656.6 204781219.3 88514562.4 151226937.6 161530990.6 228377231.9 111115223.6 110532823.7 139829119.7 199738250.5 177673701.3 191771064.3 142954676.4 217094622.9 251384590.9 114510006.3 141646694.5 190641569.2 137963368.3 156062104.5 182799653.3 121939353.5 164712658.8 100292803.5 138440371.9 187924934.4 118723517.3 166557015.3 175280245.6 74925195.4 75272194.5 77484939.6 78292504 79929413.3 75570259.9 174521365.8 178371994.2 141698347.1 159147558.8 147150761.2 164751859.2 226008219.5 206500703 159740748 215947010.3 200225986.8 166719095.3 147169219.5 125326915 93879878.2 140115921.5 150561495.8 155031126.9 141209438.2 153047069.8 77172285.2 139363064.5 135948293.3 311384951.1 146649900.1 102543710.5 164307834.8 128867133.8 126080229.3 177827343.1 159823957 123519681.4 114160900.1 131370835.7 143422533.8 162658115.2 151991660.7 160394070.7 156588711.5 171067687.9 135793158.9 177826598.5 230351809.6 140015645 138264487.6 142346759.4 92355169.1 137964819.5 39109954.6 163981490.5 90194657.9 156792858.1 95476749.9 145130255.6 112454025.9 98877296.8 177968284.5 169159943.5 183276879.6 96969685.8 121771745.6 121017349.8 232541941.2 149003742.1 144726380.5 144434638.5 185825874.8 135530412 164128754.5 155703900.2 133361652.4 53655083.6 120468491.5 134394419.4 226023541.6 178137254.7 246587248 167502788.5 175226176.1 135785393.9 150280285.7 167329793 135654903.4 173892126.7 148369872.7 195852182.9 139604618.7 162730051.5 137437155 165404825.5 179953849.5 175966322 196474330.1 116649619.3 73034391.6 91196269.3 89548131.6 86556731.4 84699649.5 186364084.2 126003045.6 186749945.3 184854862.7 201354103.8 203857619.5 204613896.2 105697480.1 191950742.7 195801781 204474924 208027019.6 175508219.3 202722988.5 211168276.8 160913772.2 145447473.2 185887198.5 177807780.9 216856906.3 102232666.9 101224508.3 145438816.3 190139113 143049367.8 156463596.5 118823887 170207070.8 160725880.5 155033548.4 134689764 100183261.7 109568306.1 145031814.5 146962469 162763352.8 99933921.1 156944101.7 137392748.2 157315548 130719915.1 74250838.4 71244471 67717904.5 115427448.1 131.0533_78.3 C01877;C01879;C02237;C04281;C04282 4-Oxoproline;4-Oxo-L-proline;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;5-Oxo-D-proline;D-Pyroglutamic acid;D-5-Pyrrolidone-2-carboxylic acid;L-1-Pyrroline-3-hydroxy-5-carboxylate;3-Hydroxy-L-1-pyrroline-5-carboxylate;(3R5S)-1-Pyrroline-3-hydroxy-5-carboxylate;1-Pyrroline-4-hydroxy-2-carboxylate M_[+2];M_[+2];M_[+2];M_[+2];M_[+2] Multiple NA;InChIKey=ODHCTXKNWHHXJC-VKHMYHEASA-N;InChIKey=ODHCTXKNWHHXJC-UHFFFAOYSA-N;InChIKey=WFOFKRKDDKGRIK-UHFFFAOYSA-N;InChIKey=AOMLMYXPXUTBQH-UHFFFAOYSA-N 131.0533 78.3 2;2;2;2;2 131.0562_78.2 3064429.5 1803742.7 1961442.4 2580648.8 5985918.5 3692624.7 3573749.8 3262304.8 3953865 3475034.3 2057984.4 3660643.9 2598412.3 3200336.4 3283583.7 2618449.2 2962874.9 0 3145416.6 3662560.9 3626034 4427109.9 3280400.6 2981706.2 3941344 1973238.9 0 2944065.7 5896664.6 2328986.9 3752913.8 0 2567590.3 3063594.2 3110067.2 2862287.8 2633078 4370024.9 3108583.9 2805713.8 3142053 0 3179095.1 4976253.8 4282645.5 5189463.3 4981055.5 4783574.6 1747681.3 1135891.4 4053822.9 2932659.2 3463466.9 3288580.7 3474647.8 3076697.8 3096670.7 3709300.7 3434867.7 4341032 4433065.8 2878185.8 4168007.2 3071031.1 4372782.2 4185339.5 4577690.2 3703826.3 4883435.4 5024057 1204472.7 2861495.4 3508331 5483511.5 2839081.8 3178192.4 3642622.4 4834272.2 3748135.5 4161986.6 3676223.7 5649951 6290662.6 0 3151986.8 4054427.2 2591726.7 3577981.2 4221559.1 2294764.3 3604641 2514764.9 3407479.5 3902117.7 2593315.2 3760152.4 4120756.8 1261965.4 1148854.7 2105751.1 2524678 1456637.9 1705461.6 3729935.5 3613434.4 2374366.6 4078563.4 3808350.8 4125986.5 5768455.3 4516267.8 3667883.5 5227040.5 4023524.4 4436132.6 3662468.9 2435924.3 2215197.3 3194399.1 3887787.8 3406734.3 2756152.5 0 1963878.8 3409554.3 2858374.9 6375501.1 3237560.7 2233364.4 3704319.6 2728045.5 2997496.6 3912437.8 3301039.3 2935569.5 2266807.7 2678414.9 0 3181819.9 4068009.1 3306517.7 3238236.2 4117773.2 3112009.3 3514710 4379752.5 3084859.7 3025850.2 6599861.9 0 0 0 0 1916733.1 5891743.9 1495784.8 0 3059456.3 2132254.2 4528671.8 3394856.7 4264272.6 0 2820092.8 1599075.4 4578663.8 3764686.1 2995253.9 3092871.4 4781433.3 0 3876815.4 3055732.5 3878526.8 1052651.6 2667400.4 3502796.5 5021400.1 3972216.8 5131171.1 0 4395443.6 2745000 2615529.5 3559195 3253446.8 3915922.3 3112518.4 0 3305786.2 3209674.4 3123734.9 4066757.5 3229778.7 3989446.7 3932263.7 2452908.5 1833726.4 1999409.1 1848281.4 1953853.8 1910129.3 4552451.1 3040172.8 4520174.7 4325803.7 4716801.7 4559497.5 4971438 2736064.6 4292832.9 4410854.4 4276418.4 4644987.3 4129374 0 5226978.2 4182043.4 3544405.7 4822645.1 4351980.4 5075146.9 2680031 2806390 3585883.5 4796017.2 2837724.8 4013058.3 2799231.2 3815194.1 3328036.8 3101689.7 2596329.7 2084258.2 3791466.8 3412762 2818184.9 3516412 1941562.3 3202572.6 2888136.8 3198750.8 2686606.9 1564648.6 1446225.9 1328481.5 2355756.7 131.0562_78.2 C07973;C14531 Piperazine;Diethylenediamine;Azomycin;2-Nitroimidazole M+2Na-H;M+NH4 Multiple InChIKey=GLUUGHFHXGJENI-UHFFFAOYSA-N;NA 131.0562 78.2 4;4 131.0702_17.9 166032.1 3122348.6 3980358.9 4458939.9 3638035.6 0 0 0 1867518.8 142533.4 0 0 0 0 0 0 3891807.5 0 0 0 0 1451707 0 0 0 5933754.7 5101203.8 0 3007861.5 0 4381293.8 0 0 0 0 0 0 0 0 0 1866273.1 0 0 0 472582 0 0 0 4703512 4331280.3 3881137.3 1909447 3035812.2 1615936.6 0 105107.8 47380.8 191339.3 0 0 87096 148135.4 46532.3 0 0 0 30518.4 2581219.8 0 0 258481.9 74595.4 205717.2 597098 4010052.9 3087279.6 0 2804806.9 86551.8 179143.6 36106.5 233606.6 3728043.5 1172.7 113080.3 65390 77223 1134984.1 124912.7 0 256024.6 64147.1 3539522.2 0 0 33190.5 0 6320145.7 4066108.1 3873938.9 1879374.6 3130485.8 4199183.6 0 78661.8 0 1804494.5 18336.8 0 5172662 0 4003834 178047.1 0 0 0 0 0 0 0 31400.5 0 0 4557639.2 3843936.2 0 0 0 78941.3 5065318.6 20901.9 0 0 3726630.1 0 0 1151923.7 361129.9 163099.9 0 0 0 0 5281.9 0 0 2172956.6 583699.5 5662696.7 2135243.9 2377954 5026573.2 0 0 3619816 68865.7 0 103786.2 156418.6 233722.2 0 323662.6 0 109995.5 1273814.1 0 165358.3 104976.2 0 165666 162502.4 1174780.5 17477.8 3712698.3 3467525.1 204886.7 58213.8 107296.8 0 0 0 63732.6 213675.8 80570.3 154396.3 415407.8 6625468.7 269991.6 86943.2 265964 0 70031.6 168850.7 242719.4 6430198 162775.6 314424.6 24644.3 5407643.2 1288903.9 1584835.2 1334049.1 356032.8 353856.7 380697.4 493454.6 382872.8 388125.3 401054.9 11675575.2 418872.3 403911.6 399473.7 375582.8 387036.4 371536.3 1331935.5 430267.2 1007015.6 416950.5 719890.8 403464.2 1779516.3 1609593 400532.2 376720.1 406063.9 425932.9 363117.6 380666 421325.4 378394.8 416532.1 368062.4 334698.2 375221.2 375926.3 401785.4 10548323.1 366977.4 357851.9 394945.7 598271.9 2038122.3 1470574.4 1669838.5 414570.2 131.0702_17.9 C00233;C00671;C00902;C01012;C02122;C02129;C03241;C03465;C03467;C03500;C06008;C06102;C12314;C14530 4-Methyl-2-oxopentanoate;2-Oxoisocaproate;(S)-3-Methyl-2-oxopentanoic acid;(S)-3-Methyl-2-oxopentanoate;(3S)-3-Methyl-2-oxopentanoic acid;(3S)-3-Methyl-2-oxopentanoate;2-Oxohexanoic acid;2-Oxohexanoate;alpha-Ketocaproic acid;(R)-Pantolactone;(R)-Pantoyl lactone;(3R)-Dihydro-3-hydroxy-44-dimethyl-2(3H)-furanone;3-Oxohexanoic acid;3-Oxohexanoate;5-Oxohexanoic acid;5-Oxohexanoate;4-Acetylbutyric acid;6-Hydroxyhexan-6-olide;6-Hydroxy-6-hexanolactone;3-Methyl-2-oxopentanoate;2-Oxo-3-methylvalerate;beta-Ketoisocaproate;beta-Ketoisocaproic acid;3-Oxo-4-methylpentanoate;4-Methyl-3-oxopentanoic acid;Ethyl 3-oxobutanoate;Ethyl acetoacetate;(3R)-3-Methyl-2-oxopentanoic acid;(R)-2-Oxo-3-methylpentanoic acid;(R)-2-Oxo-3-methylpentanoate;Adipate semialdehyde;Hexan-1-one-6-carboxylate;6-Oxohexanoate;6-Oxohexanoic acid;1-Oxa-2-oxo-3-hydroxycycloheptane;2-Hydroxyethyl methacrylate;HEMA M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=BKAJNAXTPSGJCU-UHFFFAOYSA-N;NA;InChIKey=XNIHZNNZJHYHLC-UHFFFAOYSA-N;NA;InChIKey=BDCLDNALSPBWPQ-UHFFFAOYSA-N;NA;NA;InChIKey=JVQYSWDUAOAHFM-UHFFFAOYSA-N;NA;InChIKey=XYIBRDXRRQCHLP-UHFFFAOYSA-N;NA;InChIKey=PNPPVRALIYXJBW-UHFFFAOYSA-N;NA;NA 131.0702 17.9 3;3;3;3;3;3;3;3;3;3;3;3;3;3 131.0704_226.3 1550166.7 1002643.4 873050.3 962099.8 696602.5 943181.8 1161635.2 1157358.2 478752.1 759078.1 475728.6 804330.9 592526.5 640232.9 776507 876927.7 501353.9 1230251.8 896937.4 852071.8 1047743 1015943.9 642393.2 921909 438802 694100.3 0 862275.7 418701.2 508590 410728.3 582469.9 594701.5 746892.4 756171.3 873487.6 974113.1 727375.1 848014.1 520478.1 693043.2 808006.1 716197.8 635760.3 471579.2 704775.3 948986.8 526993.1 1364861.7 0 0 0 999491.4 604488.4 747251.4 534934 1105630 550704.6 382780.5 437734.4 933927.3 550664 844122.3 942802.9 1085559.7 726174.2 513871.7 440697.7 896790.8 368685.8 1115899.5 951417.6 679386.9 879060.5 555159.1 965858.6 1467564.7 786720.4 831988.1 774090.9 659408.8 411541.5 853362.9 897586.7 793342.9 786582.3 698360.8 1019281.2 640117.7 1172718.7 1240918.9 624218.9 661204.8 428943.5 928626.9 514071.2 535639.9 1194945.9 838874.4 866036.4 1084670.9 1084173.2 564528.1 634283.8 914726.3 602350.5 533401.9 1248643.4 1022423.6 1121405.2 1037906.4 473220.1 542769.3 1059353 858587.6 785255.7 512534.6 804969.2 970780 1010400.2 675015.8 569421.7 631245.1 578031.3 588819.8 535076.2 457389.3 690960.8 901568.2 825218.1 595090 1136251.4 515833.3 958079.5 807503.3 537336.1 493676 862595.5 471592 782486.3 1018832.4 496920.9 862357.8 787694.2 1381016.3 1121660.3 892024.9 703549.9 0 702143.8 1103956.7 0 778792.5 1213762.3 513731.3 606483.3 590266.9 629993.5 798554.9 844263.1 565950.7 468963.7 626026.4 480520.9 828221.5 756296.7 772907.5 1014528.3 1096120.3 946641.5 786718.3 614661 904657.3 696546.8 901158.2 809521.6 403449.4 1111509.9 469349 1236813.2 538569.2 238613.7 441504.2 586229.7 761377.3 517878.9 660759.9 722357 1040110.5 943279.7 1206903.3 1118304.7 882652.5 1367016 693954.4 961396.7 998867.7 812373.2 0 1266101.7 475893.2 877777.4 793440.1 699692.9 778807.3 773532.1 626286.2 960622.4 1176251.1 0 912553 1201840.9 380417.7 864376.6 620815.5 426841.6 787450.4 521769.6 865656.6 1627697.6 690400.7 1124274.2 930315.8 778070.2 1119176.7 939257.1 493251.8 829880.2 578240.2 884670.8 844686.6 760811.3 427520 741374.1 846839.6 636426.6 802880.2 583566.8 0 598938 1092488.9 458576.9 680488.8 379901.4 841788.1 740032.6 747693.6 131.0704_226.3 C00233;C00671;C00902;C01012;C02122;C02129;C03241;C03465;C03467;C03500;C06008;C06102;C12314;C14530 4-Methyl-2-oxopentanoate;2-Oxoisocaproate;(S)-3-Methyl-2-oxopentanoic acid;(S)-3-Methyl-2-oxopentanoate;(3S)-3-Methyl-2-oxopentanoic acid;(3S)-3-Methyl-2-oxopentanoate;2-Oxohexanoic acid;2-Oxohexanoate;alpha-Ketocaproic acid;(R)-Pantolactone;(R)-Pantoyl lactone;(3R)-Dihydro-3-hydroxy-44-dimethyl-2(3H)-furanone;3-Oxohexanoic acid;3-Oxohexanoate;5-Oxohexanoic acid;5-Oxohexanoate;4-Acetylbutyric acid;6-Hydroxyhexan-6-olide;6-Hydroxy-6-hexanolactone;3-Methyl-2-oxopentanoate;2-Oxo-3-methylvalerate;beta-Ketoisocaproate;beta-Ketoisocaproic acid;3-Oxo-4-methylpentanoate;4-Methyl-3-oxopentanoic acid;Ethyl 3-oxobutanoate;Ethyl acetoacetate;(3R)-3-Methyl-2-oxopentanoic acid;(R)-2-Oxo-3-methylpentanoic acid;(R)-2-Oxo-3-methylpentanoate;Adipate semialdehyde;Hexan-1-one-6-carboxylate;6-Oxohexanoate;6-Oxohexanoic acid;1-Oxa-2-oxo-3-hydroxycycloheptane;2-Hydroxyethyl methacrylate;HEMA M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=BKAJNAXTPSGJCU-UHFFFAOYSA-N;NA;InChIKey=XNIHZNNZJHYHLC-UHFFFAOYSA-N;NA;InChIKey=BDCLDNALSPBWPQ-UHFFFAOYSA-N;NA;NA;InChIKey=JVQYSWDUAOAHFM-UHFFFAOYSA-N;NA;InChIKey=XYIBRDXRRQCHLP-UHFFFAOYSA-N;NA;InChIKey=PNPPVRALIYXJBW-UHFFFAOYSA-N;NA;NA 131.0704 226.3 3;3;3;3;3;3;3;3;3;3;3;3;3;3 131.0739_86.4 474566 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 805838.3 930704.3 2308875 999227.3 1600132.6 0 0 2201067.2 0 3619923.2 0 0 0 819735.8 459194.3 1044141.5 1258110 0 0 1774044.6 854925.4 0 0 5299298.4 0 1208274.5 1168871.6 1333080.4 0 589200.6 843862.3 1822654.8 0 880012.9 2520694.2 0 1071667.2 732009.7 2021161.5 2412540 996838.4 933732.8 1631496 1590507.3 591371.7 897480.4 358875.3 0 579615.9 0 0 718669 630202.1 0 964198.4 922221.4 0 2690584.8 0 0 0 0 0 589409.2 0 0 1632700.7 1068354 545527.1 474916 0 3035160.9 852182 0 0 0 1654102.7 0 1052871.3 0 0 0 0 0 0 0 1170242.4 0 1992926.7 0 0 370975.8 0 0 0 0 1566177.4 0 968967.9 1201859.4 4396449 1783377.9 0 240787.6 1903226.5 820326.4 817093.3 630863.1 0 0 0 0 0 0 719016.9 1410377.7 1075272.6 392057.8 0 1756243.1 0 0 0 0 0 0 0 820611.1 0 0 0 0 420489.4 1088372.6 3582448.6 0 909038.9 0 0 0 617495.3 2020688.8 3263802.5 0 0 1131669.1 0 0 0 0 889103.1 0 0 0 0 0 295999.5 0 0 0 0 0 0 2476159 0 1907350.4 739584.8 0 980279.5 765225.6 0 960212.4 1021379.6 0 0 0 0 883608.1 0 2635522.2 0 2234100.6 628447.6 0 0 949395.7 0 0 0 0 495291.5 0 0 0 1047927.9 0 2687291.4 1054191.4 0 280954.9 0 0 0 923672.5 131.0739_86.4 C11113;C11422;C14315;C14405;C14501;C14694;C19872 Methaphenilene;Phenanthrene;Phenanthracene;Anthracene;N-Phenyl-1-naphthylamine;NN-Diphenyl-p-phenylenediamine;DPPD;N-Phenyl-2-naphthylamine;Neozone;2-Phenylaminonaphthalene;N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine;2-Methyl-4-amino-5-(formylaminomethyl)pyrimidine;FAMP M+2H;M+2ACN+2H;M+2ACN+2H;M+ACN+2H;M+2H;M+ACN+2H;M+H-2H2O Multiple NA;NA;NA;NA;NA;InChIKey=KEQFTVQCIQJIQW-UHFFFAOYSA-N;NA 131.0739 86.4 4;4;4;4;4;4;4 131.0833_87.1 372095064 151232875.8 192103447.6 183619583.2 353532519.5 173737759.3 164287629.2 159049611.1 164632385.3 166896122.8 161137362.9 175426362.6 206602265.4 177903688 162164400.8 143824702.2 176885276 164212489.9 130972531.3 188726033.6 163825932.5 178781284.7 165163110 186184264.9 184080294 128024603.6 146900468.2 202285307.4 270470365.9 203551620.5 174874456.7 196514314.5 129613810.1 162440216.1 181788589.2 142962702.9 143428496.2 161050604.5 140228415.3 163581242.8 214689987.6 158842741.8 182920661.5 393644290 327313681.8 347539712.3 388602020.2 347608841.5 117608282.8 110998496.5 390182150.2 287161294.8 326587489.7 280827296.3 186586647.5 177838732.8 155144113.5 173750767.3 257683750.3 222447745.2 205760547.1 239095910.8 289980533.8 195955008.5 253307307.1 283657848.5 237379898 158198517.8 343991265.4 289982651 135555643.8 153009477.8 200662273.3 268750963.9 210919776.7 219580937.8 217282768.5 360916683.5 217342412.6 286469476.4 228061461.2 409898086.1 445844206.3 213295258.9 186065813.7 173890299.8 159209507.7 212387064.6 207268770.3 109526449.9 162436058.9 117550765.8 124123615.4 154208264.7 202743051.4 175716436.2 206601562.7 84131219.3 79518120.5 198005082.4 191454907.9 137033693.9 138927339.2 154814034.3 246296629.5 212687872.8 234443544.3 201374020.4 215698369 273741142.8 252729923.7 243806913.6 223077133.1 214833117.3 230221346.8 194157818.8 164721864.6 150218334.9 161904055.4 165498312.2 163292644.5 166296743.4 162066298.2 144452177.6 186349981.2 176704912.4 210409470 182982288.4 146593918.8 194726728.4 166287654.6 162773632 186423070.3 193621181 180307392.8 121363676.7 140085068.1 661594925.8 149561900.3 316225164.8 201686818.7 141152165.3 220159565.6 181788137.7 185737881.6 207419833.9 203726340.7 212015115.4 354965522.3 319707607.3 322371818.6 26329606.2 100216032.1 88816743.8 241454160.5 46037185.5 144558127.8 165920699.9 163681145.4 258276285.1 197412349.8 229668431.8 157229683.3 147305151.6 112443561.3 259678724.2 235981818.4 205829352.4 96195521.9 210490531.5 222056030.1 189289252.6 172835211.8 325046751.7 42958909 186177189.8 251930538.2 258166980.4 184052208.5 374829241.6 286259754.6 224100666.9 152613781.4 234724609.7 247003732.5 222446353.5 206911804.4 190367758.2 345258277.4 236418004.1 202662394.4 245604295 245455419.1 198940674.7 145161900.2 214600083.1 173504560.7 87006053.6 233632138.2 208529358.8 117216473.8 101844502.6 228795585.1 167180271.4 279346596.8 241089159.2 281800670.1 269299398.8 259326838.3 237950871.7 290126616.1 261233513.2 230680830.9 325043592.5 283877084.5 311204254.4 249227252.6 233203300.8 226365329.9 225150865.8 277901827.7 265571019.2 167045998.2 164762177.8 319825070.4 245055751 241347350.2 250485055.3 183905196.4 254264251.8 160715722.9 149996513.8 132146039.9 165447527.3 291935803.3 155925223.1 139679450.4 169211834.9 113771773.9 160369291.8 136140051.1 99064612.3 153419481 54976552.1 39365621.2 84409974.1 135084552.2 131.0833_87.1 C10705;C10755;C10857;C16450;C19103;C20519 Lemobiline;Baptifoline;Darlingine;13-Butadiene;Ipazine;Cyclo(L-leucyl-L-phenylalanyl);(3S6S)-3-Benzyl-6-(2-methylpropyl)piperazine-25-dione M+H+NH4;M+2H;M+ACN+2H;2M+Na;M+H+NH4;M+2H Multiple NA;InChIKey=AOOCSKCGZYCEJX-UHFFFAOYNA-N;NA;InChIKey=KAKZBPTYRLMSJV-UHFFFAOYSA-N;NA;NA 131.0833 87.1 4;4;4;4;4;4 131.0896_74.7 18426149.4 20457960.5 15077784.3 13670543 20621635 17479026.4 22158063.6 18254653.3 21418500.5 21807407.5 27038056 28060262.7 17360178.7 28680815.9 21777671.4 12052549.8 30338389.5 21178617.6 21063307.1 23274388 31925157 23423869 19256246.5 24112258.1 47716787.6 16750676.3 15203314.7 18245416.2 31661875.6 23612642.1 44851230.1 33267388.8 12413488.5 30391186 27109249.7 13533267.1 20793787.6 30719041.5 26430439.7 20787029.2 18815095.8 28701344 24064334.4 22731438.4 21519963.2 31186626.7 31482195.2 24122945.5 17516489.6 16130814.7 23564520.6 30511579.9 30167295.9 32128411.4 21789763 22903269.3 19343233.7 17846085.1 19766875.3 26691772.8 32705440 30919344.7 21447842.1 24219112.2 36046614.8 26708327.6 33569695.6 20721203.8 21223165 36774885.8 20750054.3 19074050.5 22208512.6 31433168.2 17016592 26650913.1 20308114.1 39118509.8 31875735.2 31629967.4 26147424 34799525.5 37755170.6 22907822.9 22169149.4 31096675.6 24626756.3 20727954.4 23348475.5 12254349.5 15325027.2 9984232.4 9611093.2 21257989.8 25318512.9 29197489.4 32444927 13300480.3 14821493.3 20659640.8 18414061.5 19726584.7 17264352.4 25614311.2 25449570.1 12769356.5 22653902.2 32845593 22075758.4 44453592.1 29924664.8 20572139.7 32253840.7 22277606.6 39953203.7 14055391.3 24018560.5 26064252.4 26042743.8 19444710.1 14640681.5 31256573.1 19428796.5 19653302.7 17667803.8 32234466.5 17701532.2 19124851.8 28685889.5 31312074.1 22900333.2 17149021.1 20686454.6 20710264.7 21067693 14949971.6 16230581.1 27595801 25035661.4 23627672.7 23061858.9 14656259.9 23911104.7 19688927.6 19486970.2 40710090.5 30423867.6 25334730.8 39412773.2 23513138.5 27974438.2 4807287.2 24017392.3 17124102.2 16453049.2 25073534 10199831.1 18026645 13965142.1 20066171 31434223.5 21453847.6 17591398.1 23248188.6 27257675.1 23417249.3 20886488.7 25036417.7 25924251.4 17420066.6 25791593.9 19801576.4 32584850.2 28964120.1 6987033.2 23640564.8 24836365.8 28626832.9 25679630.1 40586823.6 31213998.1 17080916.5 22557643.4 20812096.9 25026668.4 32997776.7 37434202.9 16421366.2 25532273.7 33160136.3 17990260.7 28575091.6 27465963.8 26087897 37321182 27973238.7 20332589.5 12941267.4 23357958.3 20876953.3 18432749.8 13590024.6 21090139.8 23068520.6 30149604.4 20782534.4 32779780.3 28274041.4 23055806 21523028.5 45825332 44694409.5 27370812.7 32513285.2 29671564.2 29211383.3 27646391.7 19136297.1 23896287.8 28515238.9 31335064.7 39860433.6 22089489.3 20321568 29005691.1 22631577.2 34228175.4 22651199.6 18084809.7 28166431.6 17433497.9 21985943.5 23756703.1 14082646 18586279.5 19545024.2 18307315.4 20252556.1 20008485.6 17748704.6 24851785.5 19350541.2 22187120.9 13657385.6 13652949.6 16195948.3 19018424.3 131.0896_74.7 C00408;C03969;C05936;C07500;C13696 L-Pipecolate;Pipecolinic acid;Pipecolic acid;2-Piperidinecarboxylic acid;(S)-Piperidine-2-carboxylic acid;1-Aminocyclopentanecarboxylate;1-Aminocyclopentanecarboxylic acid;Cycloleucine;N4-Acetylaminobutanal;4-Acetamidobutanal;Vigabatrin;trans-3-Aminocyclopentane-1-carboxylic acid M_[+2];M_[+2];M_[+2];M_[+2];M_[+2] Multiple InChIKey=HXEACLLIILLPRG-UHFFFAOYSA-N;NA;InChIKey=DDSLGZOYEPKPSJ-UHFFFAOYSA-N;InChIKey=PJDFLNIOAUIZSL-UHFFFAOYSA-N;NA 131.0896 74.7 2;2;2;2;2 131.0926_85.6 0 0 524168.6 519504.1 0 0 0 443781.8 0 2565135 0 0 1846514.8 1003703 0 545085.1 568110.7 2475371.2 2109311.8 0 0 0 483927.8 650827.9 681619.4 0 2364218.8 0 0 756391 624794.4 0 3422977.2 2010949.9 0 0 0 470705.3 0 1329005.4 649468.6 0 0 0 889930.4 871473.1 1085565.1 995575.1 0 1601200 960853.7 1382618.9 2471309.6 0 569057.7 885911.1 2360521.1 0 0 735755.4 1853533.7 946749.2 877161.1 465158.1 1044942.8 1620700.9 1363463.3 0 1682387.9 517440.3 855214.6 0 586749.1 1316437.9 1802188 2189111.5 1614361.2 2042715 1803398.9 924015.7 1662464 2309442.6 2058184.8 0 791050.3 0 321213.5 333070.5 0 475851 867654.9 206047.6 0 1163469.8 595599.2 1033349.3 1416322.9 0 588171.4 695718.1 842410.1 290904.3 3199676.5 774166.8 0 0 781668.5 1247879.3 740346.1 869427.5 1344963.8 1286327.7 1659021.7 0 1455204.8 954426.6 0 0 502701.2 2291425.5 603287.4 0 0 0 0 612771.2 0 0 314833.3 1247589.5 0 0 0 0 0 0 0 0 475712.5 0 689881.5 0 0 750383.8 0 1579251.8 1065652.5 994123.8 1683609.6 977956.3 3229541.6 0 0 0 0 553701.6 0 321497.8 940931.7 861250.1 2878685 937401.6 661467.7 0 2449228 3122159.8 963518.4 893667.7 0 0 836038.9 0 770661.5 0 435364.7 0 878200.5 0 0 863988.6 591058.2 1224452.5 0 0 748236.6 903892.3 975980.7 0 0 719138 0 1274294.4 0 0 0 0 0 0 0 0 611073.7 0 0 0 0 1544406.7 0 1160142.9 942053.9 1457893.8 0 904353.7 0 2022109.4 1167183.5 0 1282854.9 868495.2 0 930741.7 0 2467937.6 0 0 0 0 3723573.8 0 0 0 0 0 700897.6 634367.7 0 0 0 0 554530.4 0 439823.5 0 0 430199.8 0 0 570591.6 131.0926_85.6 C06383 N-(Aminomethyl)urea M+ACN+H Unique NA 131.0926 85.6 4 131.1027_86.6 0 0 0 0 0 226768.3 3219194.1 1195038.6 0 0 0 0 0 0 0 4268457.2 0 0 0 0 2219668.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1417683.9 0 0 0 0 0 736827.3 586693.8 918751.6 714002.5 890503.1 0 0 666451.8 900758 0 439441.1 0 1048083.6 566488 482763 786982.6 866324.5 0 6259339.1 1152185.8 406489.4 0 1372668.4 1667356.1 0 819896.2 919276.3 4396863.4 0 0 3104612.9 498839.3 1112203.6 514155.4 0 0 587873.7 0 1656265 1235490.9 2060856.3 295374.8 2289649 0 2231846.2 0 0 322437.5 1336432.9 0 0 507287.7 0 0 0 0 906565.2 2339415.5 0 0 0 567287.8 0 3763792.5 0 596407 608866.2 472182.2 0 5067118.9 0 632206.7 783943.2 0 1858914.4 0 3325176.8 0 872963.4 0 0 0 0 0 0 258828.7 2009199.9 0 468896.7 0 0 2686238.7 0 0 0 0 716360.5 0 254767.9 517159.1 322153.6 509489.2 0 0 1625511.1 830355.2 620833.5 636061.6 0 0 0 0 0 0 0 356746.9 667890.4 0 0 2094629.8 0 0 453875.7 758334.7 0 0 0 0 0 0 606788.4 0 0 611144.1 4381607.6 0 1886420.9 0 3283745.2 0 1975797.5 0 1949737.9 195146.9 0 799059.6 0 0 0 0 454703.8 0 0 0 0 0 1668249.2 0 0 0 0 0 0 0 0 1274450.7 918630.3 623020.4 648028 1101215.1 0 668835.2 702666 0 0 0 622801.8 0 5597914.6 0 0 677110.6 3551626.9 0 0 772688.1 0 0 0 0 2233298.1 0 0 0 0 0 526404.1 0 0 0 0 0 0 0 131.1027_86.6 C07363;C07564;C09949;C10171;C10944;C20643 Oxymetazoline;Afrin;Ropinirole;Fabianine;(-)-Sedamine;Isobutylphendienamide;2-Heptyl-4(1H)-quinolone;2-Heptyl-4-quinolone;2-Heptyl-4-hydroxyquinoline M+2H;M+2H;M+ACN+2H;M+ACN+2H;M+H+NH4;M+H+NH4 Multiple InChIKey=WYWIFABBXFUGLM-UHFFFAOYSA-N;InChIKey=UHSKFQJFRQCDBE-UHFFFAOYSA-N;NA;NA;NA;NA 131.1027 86.6 4;4;4;4;4;4 131.1108_86 680391.1 0 0 0 670477.3 0 0 0 0 0 0 0 1264899.3 0 0 3067989.8 0 0 0 0 0 0 148160.4 1612763.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 620264.6 464562.1 515646.4 688444.9 622737.9 0 0 0 0 0 753669.6 418751.1 466232.1 2071866.6 378940.7 816653.3 535516 521227.2 897907 912423.2 473635.1 1124738.6 588481.3 4135463.4 692805 935742.3 872454.9 0 0 655452.1 853913.2 1248996.6 756326.4 702235 1120514 789648.6 850327 0 1361021.9 1325188.4 650989.2 2525945.5 315756.2 226962.9 478943.1 643561.5 279086.2 353391.7 406044.9 0 501465.8 589313.9 695518.5 0 0 0 447027.1 0 0 0 0 688419.6 552772.9 619532.2 0 686994.3 741433 733510.2 635599 559539.9 0 643764 511530.2 0 1793404.9 419819 1667102.9 0 4360899.5 0 0 0 0 0 0 1132610.4 401701.6 0 0 0 0 401932 0 0 1660796.9 0 803075.3 0 0 539994.8 421245.1 1453444.7 0 0 507210 945509.5 0 0 0 0 0 0 0 0 317476.3 311016.2 543507.3 1822794.8 0 294786.2 0 0 1644704.6 0 0 0 0 1562368.8 0 220365.8 0 0 0 539088.2 959139.3 0 0 0 0 0 507562.8 320691.7 1997883.9 2562547.5 0 454196.9 2423438.6 0 0 578182.3 304772.2 0 0 0 0 0 0 0 0 754759.6 0 0 545503.9 663860.3 628998.9 4070536.5 599971.5 0 659210 0 752991 701796.8 797712.6 0 600199.7 0 615660.9 720656.3 642939.3 0 0 768545.7 727560.6 0 0 528609.8 0 0 0 0 391307.5 0 0 0 0 0 0 0 0 0 0 0 0 623040.6 131.1108_86 C06976 Edrophonium M+H-2H2O Unique InChIKey=VWLHWLSRQJQWRG-UHFFFAOYSA-O 131.1108 86 4 131.1179_233.8 1503106.3 1477000.4 1297418.6 1008375.9 814087.7 446036.5 595630.2 1118841.5 702203.6 658720.9 1284226.3 830289 822772.4 824241.2 395102.6 960600.4 694600.7 1093359.3 1165117.6 1441911.8 1319010.2 529656.4 1183329.1 1130408 924873 927232.8 1064918.7 642408.1 974909.3 563987.9 1328506.8 1080373.5 1389788.5 815593.7 793741.5 882999.6 760193.1 868614.3 1005209 787858.6 1295996 517703.5 378212.6 673549.1 1037881.9 692333.2 721905.5 542568.1 897700.1 504932 1305925.5 837240 1162469.2 1650564.2 1244842.5 399039.1 1346970.2 1054501.3 830710.7 609037.3 1218382.4 1202234.5 1028202.3 669369.8 1130172.2 565768.6 770512.4 1518893 718783 543611.6 708026.1 1360626.3 384432.7 619420.6 925017.6 1017514.3 804094.6 999036.1 551292.5 1028048.4 695349.6 659792.6 759912.7 1067176.9 773433.7 722870.7 1183262.4 807912.9 864437.6 347054.3 1074702.7 652430.9 594459 897878 665153 700227.4 912029.2 1509094.6 985824.3 1116371.6 1115388.5 1163317.5 963776 1199298.2 1010227.3 1213511.7 1137034.5 602330 618377.5 655949.6 728324.4 995704.9 1144763.8 1193854.3 997138.9 1009707.3 849653.1 994826 677542.6 698076.9 703883 595349.4 919919.4 1090782.5 1016929 1650045.9 1121594.6 958696.7 847883.2 753885.1 664301.6 675296.2 1121518.1 806413.7 584921 904625.4 179565 708038.3 777985.1 743129.6 193108.7 1005875.5 1170150 770390.4 760959.8 485780.6 1519291 1356993.6 853012 1269931.4 848872 915838.9 680163.2 708677.1 1062873.2 610769.9 502960.1 818329.9 817769.4 1396943.2 634840 562065.4 773834.4 332851.8 918187.3 770093.5 700947 1069385.1 814047.8 895013.7 914122 953788.8 774074.3 1149530 1466834.9 325376.2 485217.1 1031157.1 1264240.2 1384600.5 1059703.8 1129189.4 850085.6 738408.1 917721.3 584888.8 594724.2 941236.1 1212651.9 1269526.3 1363445.1 539109.6 885098 774058.8 949066.5 725906.8 789688.8 1305660.3 1660439.7 1054325.2 675311 655008.9 515683.5 959205.9 440893.9 1097407.5 475274.9 1147619.7 809650.2 781580.3 1008651.2 1169312 1193015.7 978186.9 570180.4 890381.7 1086591.2 1106381 623358.9 734753.1 780458.6 305075.8 1292218.6 1142115.2 1462605.3 1505762.6 1241505.4 879214.1 998057.8 988448.6 505574.8 1015001.4 1564964.9 424253.9 748498 688339.4 751931 664664.4 727572.6 642758.3 718889 1002561.1 850123.7 1458572.6 1143695.8 934093.4 961362.4 131.1179_233.8 C02714;C19279 N-Acetylputrescine;N-Nitrosodi-n-propylamine M+H;M+H Multiple InChIKey=KLZGKIDSEJWEDW-UHFFFAOYSA-N;NA 131.1179 233.8 3;3 131.118_28.8 9487115.5 1351456.5 2199649.4 3985718.1 11861972.4 8176456.1 4964201.2 2416929 7913420.4 10905064.6 15326666.2 4492150.7 4669366.1 8069298.9 12472956.9 1307910.7 6688263.7 4765846.2 1417315.3 7270720.1 8212451 12366968.7 7565265.6 3740282.4 8330695.2 2409429.5 2482780.2 8764320.6 8698814 10554744.2 9001621.5 7909260.3 9730254.9 9203447.7 3197993.2 7552860.1 4352979.7 8040705.6 4183341.2 5177750 4480497.2 2066055.4 7378931.8 1247097.3 6882106.7 5417480.5 2875309.6 1937578.9 1830527.2 1591773.7 1024518.4 1913131.4 5766249.9 6236138.2 7179317.3 11732730.7 9639791.9 11847434.2 10071381.1 9221385.4 1267697.9 4743969 11535861.6 2555253.8 2957123.4 9120746.8 5157831.5 11105545.7 10318420.3 3566560.6 6391251.8 11010304.3 7395377.6 11579958.3 2435257.8 2587556.2 8381019.6 10697922.8 9753204.7 5441625.6 3513070.8 3411119.9 2760129.6 9767344 3153907.2 4212950.5 1119027 7393795.3 3975078.2 2545024.1 2970002.7 1705825.1 2859843.9 9225905.6 10882325.9 5669768.3 9982833.8 1180819.9 3314231.3 792470.9 4010692.5 2661522.8 2135151.7 7397251.5 9691230.2 3884476.4 9585920.6 5299268.2 11299914.3 5576909.6 6380759.8 8952777.9 7040892.1 5221420.5 3191504.9 7869875.9 4052909.2 3031406.6 9159994.4 3852392.6 5324166.7 5080385.9 1999151.4 3734877.6 2536532.1 2338227.5 2680097.7 1799667.2 3506664.7 5896784.9 8692629.2 5982569.1 8632449.3 8034039 8550130.9 20670644.6 10909720.7 2120498.7 8961922.2 6926226.3 9719871.2 5578793.1 2990421.5 2830246.2 10250700.2 3784507.7 2344776.4 3325679.3 2240663 282117.4 4254180.2 811782.8 6310560.4 1483373.7 4012246.2 6778420.5 10504227.6 10825902.3 9212042.1 7803639.1 4567696.1 2830349.6 8704171.6 7582240 3312230.4 2866158 9500499.3 9825177.3 4581539.3 10743110.5 3084023.5 9310268.7 6118009.6 2545223.6 458574.7 972722.3 8557290.2 9443126.3 7085952 14779248.5 8668432.2 10031985.6 11396208.1 2030829.4 6015705.7 6520062.9 2880747.3 4824846.9 7947709.6 10753061.8 2555149.9 6482202 5903210 6348332.5 5435665.1 9474417.8 4594325.3 1760667 208939.3 0 0 0 9020136.2 9554457.9 6509377.3 14459523.7 6912197 7932504.4 8509358 6669449.6 8911294 8861527.5 6405669.5 4741520.3 7282143.1 8614554.4 8224920.6 5612870.3 9767837.4 3071700.7 6159813.9 7571327.5 2750183.8 3301635.8 9633466.9 1853735.4 6304399 11541097.7 11590922.7 5207507.8 5578483.2 78677.3 6666574.2 11530496.6 1347146.7 7695650.5 8455735.4 4922679.2 7698010 6373162.4 11443414.8 5746854.3 4400572.8 1942775.8 578834.9 1193583.7 8049820 131.118_28.8 C02714;C19279 N-Acetylputrescine;N-Nitrosodi-n-propylamine M+H;M+H Multiple InChIKey=KLZGKIDSEJWEDW-UHFFFAOYSA-N;NA 131.118 28.8 3;3 131.1625_24.1 1719001.1 917808.4 564027.9 0 13475213.2 1109304.9 701121.1 1996723.6 1577828 840261.1 866861.7 2463409.5 27649156.6 947586.4 1020056.2 7469267.2 1804691.3 16455701.6 2447805.6 1190426.5 713790 637456 923821.2 741020.9 658990.9 607060.2 563697.8 1705506.2 1707514 763657.5 1263016.2 978524 627967.5 1038216.4 833403.8 1021306 1155891.2 915715.5 725067.1 28896059.3 2509630.4 835692.9 979150.9 899003.9 732440.8 2269139.2 11410772 1408348.3 569881.7 555889.5 1288490.2 4185710.6 0 0 1693440.8 2619321.2 990977.7 2793880.5 3057974.1 1250220.4 3231078.6 1785327 708836.3 3541711.3 978316.6 915687.1 1634259.2 0 6949124.8 993873.8 2385553 13816119.4 1742936.7 1003178 0 0 1101504.5 1469395.2 0 4186818.1 725699.9 2465451.7 3447382 1931452.6 2987619.9 5730650.7 6555626.2 7389227 1875906.9 2178188 3121783.1 1714183.5 451615 2025903.6 793671 8247718.8 0 0 43548.6 3008672.3 1268466.8 0 636891.5 1380606.4 0 1058766.5 735776.5 25364252.2 2318913.2 957216.3 767052 1318424 770269.1 0 2853019.4 4357159.3 1696730.3 90015.5 27988452.2 683513.6 3364571.7 386692.3 2276457.9 13292557.3 32917.4 3306218.3 820813.4 69974.5 829530.3 1096114.4 1963906.6 1391564.4 657391.4 862472.9 935262.3 4336986.9 967341.6 0 1379766.5 5055198.8 3543314.9 4013372.7 3439186.1 791588 1771364.6 2789781.8 168457.4 0 897370.8 1086374.9 0 0 1331376.5 1262745.6 515677.2 525897.3 858566.5 935720.5 875479.8 1732034.7 4000083.4 20748304.8 987956.1 500175.1 937365.5 936027.7 2239921.4 14751151.1 1893827.9 1361960.3 1199044.6 1119870.1 3066519.3 0 0 642881.8 628625 1167374 989158.3 537377.9 1505882.8 1278832.1 10303570.1 892914.9 2454907.8 1610727.7 14526102.1 2401912.4 496945.2 1942726.1 33013741.6 1729727.2 589599.6 1288077.4 7803271.4 859456.1 0 26932.8 1511784.3 1645050.9 0 0 2101279.1 1338616.4 1319088.6 1569268.2 1356193 2265802.7 954027 1187336.7 1655393.1 2189648.6 1979863.1 1011386.9 770005.9 2079393.4 0 2098101 2234552.8 850906.4 24392826.4 1469364.1 0 0 2263541.1 844985.1 2001380.4 3209980.5 911181.9 3486064.3 0 1459448.1 2809148.7 1272752.5 895247.1 2329176.4 3278809.1 1871936 718453.9 1680664 1900408.6 1131768.2 34049492.9 0 0 1307473.1 2207593.1 131.1625_24.1 C01740 Octylamine;N-Octylamine;Monoctylamine M_[+2] Unique NA 131.1625 24.1 2 131.389_292.3 1033397.7 1848187.9 1117908.5 1142830.4 881377.4 841977 686937 834398.6 818426.3 952264 646265.9 958873.2 944874.6 1084419 739669.9 951093.3 1208051.9 900703.6 980461.8 894714.3 923398.6 1047064.9 1554075.5 1286843.6 1070858.1 1131700.3 1316265.9 1131327.2 909617.3 993287.5 1120706.9 1183498.1 1230723.6 1039004.2 721809.7 1100446.2 1317528 1239280.2 1304600.6 1175444.5 1508712.7 1038970.1 1393795.5 1401978.4 1451160.8 1367064.4 1562585 1474569.3 1879963.9 1672672.6 1367137.3 1657721 911243 1288165.7 1281496.4 836676.3 1431046.4 684766.1 1372065.7 1171820.5 1104417 1089381.2 1469338.6 1670941.4 1179386.3 1346832.7 1100489 1027138 655403.8 904947.7 1568880.1 1285720.7 1168941.3 1042913.5 924042.5 809421.3 772504.9 1280899.7 1073477.9 967035.4 939673.3 740055.6 865864.2 721317.2 1434409.9 1037755.4 1668267.5 1220623.7 1323329.4 1129191.9 811584.4 1199329.8 1631217.1 1089869.5 792481.7 1306542.1 1300655.4 945997.3 923571.2 1455871.8 1652574 1089389.9 968320.3 732648.9 1082980.1 763956.6 869689.9 818416.5 934256 867550.4 971854 863647 861023.1 1196863.6 959623.5 1301570.2 904958.9 1319941.3 1179223 714836.4 918803.3 838085.5 1328360.3 978234.1 963163.8 1228555.5 926733.5 1101237.6 1799464.1 880965.7 1251702.6 1211882.6 1042532.8 1422692.2 1358199.6 1576412 1162152.4 695677.7 1318357.1 937360.6 1571986.2 971493.4 1215959.3 1601994.8 1455057.4 991813.2 1343577.8 849444.9 1553796.7 1001118.8 666872.8 1581148.8 1381505.4 1303683.9 1262176.4 852255.7 934205.7 1296189.4 1424308.7 1404845.5 1489943.8 1128301.3 1188844.9 1767962.2 1442755 789678.1 1052463.6 1405145.1 1177769.7 829335.9 1422254.7 912418.5 924062.6 874942.1 1631742 939944.3 729742.6 1308798.6 934970 1095515.8 910551 1042280.4 716574.6 890267.6 1630553.5 1263812.3 650845.7 782779.6 1350465 1064421.3 1320133.7 1136415.4 1349450.2 1240404.6 1128312 1581483.2 1113144.4 1279109.2 1221834.9 1440524.6 994655.1 881333 1418823 1243338.4 1082080.1 802424 1076537.7 1476459.7 1394932.1 1072206.4 1425883 1387836.9 1129762.3 1276289.3 901726.8 1480991.9 1725161.5 984296.9 1214532.2 691163.1 1171193.5 1201388.1 1435407.5 1521098.9 943052.9 1030127.9 677961.9 1066826.6 924098.1 1327555.2 708633.7 926597.2 1546483 1055669.3 1130054.1 1277558.7 1626167.9 1094163.5 1461550 1584508.2 620797.9 694180.9 1479136.9 878625.9 1056693.9 924388.1 825867.6 131.389_292.3 - - - - - 131.389 292.3 4 131.3891_119.5 3570465.2 3666608.3 3237534.2 4478318.6 4724727.3 3487310 4577732.8 4632926.3 4048087.3 4202730.7 5688441.3 7038722.1 5097341.7 5455134.5 5585523.5 5000576.8 5608774.9 5595970.5 6203178 5608161.9 7102353.2 3469650.6 2908336.2 4974566.3 5617224.5 6114456.8 3966251.6 7362099.6 6263316.8 3663070.1 5696336.8 5831941.4 4198976.8 6502452.9 4884209.7 8006588.6 6905379.6 8080688.7 8172952 5153903.1 5270856 5777546.5 6613427.5 6567143.8 6202684.3 6705425.1 4373464.7 5733710.5 9773289.1 7415206 8866766.8 7767136.1 3130813.3 8892989.3 6847630.8 5732519 6174520.2 7472109.4 6254861.7 5940763.2 5465467.5 5180335.9 4039986.6 6153289 6152814.8 6441416.7 6610314 6208802.4 5169157.8 6694092.2 6131356.2 5181016 4920840.5 5309199 9917593.8 8188355.8 4285042.1 5819403.4 4506436.4 4785760.5 4905367.4 4132565.1 5170454.1 6234868 5840716.3 5959250 2683264.7 5470230.8 6172481.2 5829538.9 5499421.2 7283693 3554936.6 4362542.2 3864831.2 3986427.7 4602933.5 3067202.7 7556075.5 2820131.6 3782397 7378396.2 5937789.4 3680953.1 3466639.1 3187566.2 4206037.4 4521075.8 4028285.7 4539102.9 5436548.9 4106474.4 5391724.4 4981971.9 3772124.9 5292065.7 4913813.7 5716962 3485065.9 4382524.3 5519382.1 3701956.2 5255061.3 3027128.7 5042476.6 5892220.7 3410334.8 6012953.2 5293311.2 5889096.2 6295745.6 5357418.1 6251130.8 5289193.2 5962548.6 6697899.1 5538055.3 6152260.2 6977570.6 6479732.7 6645741.5 7365251.9 7070880 7292621.5 6573589.9 5246261.7 10025590.7 9781425.1 7004571.8 10236755.9 5907770.4 5160304.2 6562160.6 7425817.2 4857964.2 4190765.5 6691917.7 7493188.8 6062754.2 6818638 5792715.7 4783743.4 6589159.3 4613784.7 7094328.3 4296424.4 6116880.7 6032739.1 5043459.1 5460646.7 6026426.3 5855911.7 4870041.8 4700845.7 4044533.3 5508519 7170003.6 4493867.9 5933130.2 7541404.8 6774826.7 4585665.7 4880202.2 6157918.7 6088738.8 5998936.8 6252808.7 4397656.5 4743672.7 4456422.3 3582082.4 3295201.8 4351058.6 4650778.3 4714793.3 3200897.2 9720611 7490270.7 9407821.3 9794777.5 6521916.5 6551968.1 5820669 5949936.3 3166768.8 5140017.9 5676503.4 6896541.6 6530943.9 5644025 4503102.2 7114003.7 4803831.7 7465995.7 3104712.8 7155595.1 5556202.6 4403707.2 4696211.7 4529609.8 7339909.3 6798971.5 5045539 9586637.2 5036578.7 7411936.1 6026878.3 5392863.7 4135128.8 4212164.1 2229892.4 7210438 5813341.6 7327442.2 3149986.3 6408881.5 3936414.7 5400446.6 6608437.3 4650259.7 6863716.8 5214165.1 5602350.7 6181827.4 5440363.7 5390055.3 4650798.5 131.3891_119.5 - - - - - 131.3891 119.5 4 131.5209_292.9 862709.8 1262471.9 1786321.2 1810392.2 957669.1 793269.9 1049847.1 683590.5 1425603.5 800981.4 1227721.6 1180770.2 1012130.5 960308 993161 1025426.7 1330260.5 1399950.2 1935774.7 2103904.9 1475457.2 1694243.9 1288829.5 463667.8 1587376.2 1652436.2 1277934.4 1733392.9 1341747.6 1344915.8 723005.9 1614321.7 1754403.5 1143569.9 1457421.4 1521256.5 1511657.9 1710003.7 1363513.4 1416839.4 1672773.8 1140654.1 1461359.9 1099598.2 1111483.6 1022669.6 1496797.9 1541411.2 1073775.1 1409411.8 1440039.5 832185.5 1130410.7 1204549.3 1667412.3 877447.2 1872882.4 1713076.3 1610456.1 1978323.7 906715.1 1326374.9 2191449.7 1737706 1166742.8 1534806.5 1289359.4 1697496 1784864.9 1240605.6 1440886.2 1375814.4 1397666.3 1191128 1583632.6 862769.8 1291988.4 915305.2 1118584.8 1457373.5 805152.9 978757.4 1443681 1126320.6 1366772.2 1583066.4 1562386.2 1252068.6 722879.9 1270200.9 843590.1 1523235.5 1208695.3 951697.5 1177947 1070057.4 1360757.7 1031404.2 1924789.9 802642.9 108368.5 893522.5 669336 1256332.4 1173188.8 1539409.4 946824.5 1029660.7 1379592.6 1385307.5 1257523.6 1329259.4 1604169.8 1298284.3 1354865 939491.6 815647.8 1177639.1 1258449.1 1406052.1 1758709.3 1581636.8 1610874.1 1473357.8 1376007.7 1358409.4 1348848 1842143.1 1603620.8 1395008.5 1396537.8 1625510.2 1244088.9 1243652.3 1124148.5 1303417.7 1099717.4 1554130.3 1138827.9 1576811.8 1473888.3 1950100.9 1667431.6 1650293 1544230.2 1050535.9 1354887 1638352 458933.5 775296.4 1596074.5 1520244.8 1392563.2 1762967.8 1492792.9 1180891.9 1951769.4 1277701 1733925.5 1472186.2 908840.9 1417032 1759361.6 796996.7 930897.5 1922131.8 1673393.8 1140689.4 1480147.9 1656486.4 1009764.2 1190309.9 1854945.8 1257026.5 1267304.6 1463565.5 1137328.5 1233483.5 1270653.6 1720376.8 1282799 1340450.9 947355.8 1427881.3 758582.6 1187388.9 1700472.1 1450545.2 1392999.4 575099.9 1573265.4 853311.4 1556213.9 1007717.3 874702.4 1466511.5 980348.2 1169587.9 1287858.9 1086767.6 961104.1 930003.7 1609120.2 1457948.6 1356172.4 1184753.7 1783778.7 1387223.7 1431197.6 891908.4 1346553.4 1364409.5 1537221.8 1717009.8 768892.7 1561270.9 1368161.1 1175728.3 2052762.1 1393815.5 1245853.7 1968934.6 1426017.5 1294877.4 1307279.6 1020264.9 958395.8 1546754.1 1175754.5 954115 1584194.9 774710 939273.5 0 978874.6 1395801.7 1333826.7 0 899087.6 1311297 836309.9 1491331.5 2079016.6 1558103 1639899.6 1110350.2 449004.3 131.5209_292.9 - - - - - 131.5209 292.9 4 131.5335_209.6 37028896.3 17411316.7 14091212.5 11326264.3 15658865.8 8930720 25656156.9 35592418.3 33149980 31866203.6 7545847 15341302.2 53841915.7 31259649.6 43390068.1 37300965.4 0 18273661.8 15903772.5 64207903 30990755.8 48586904.3 9144791.1 55100058.3 15208177.8 11202560.9 13945705 18365589.8 15043249.5 58996504.9 14044375 21886510.4 0 44898271.2 88591199.9 0 0 18964295.9 26735988.9 32305320.9 21043137.7 13411087 57575477.6 36542958.1 15516251.9 0 0 37632123.7 20211429.3 15965610 7885593 18483479.1 31177533 18587830.8 8653000.5 21519628.1 16945403.4 0 15621393.5 24700607.1 23840520.2 12346176.4 9903597.7 24449332.3 0 19859054.2 21974524.5 4727923.8 22169582.9 56734229.7 40317324.9 36236904.6 1684528.9 22175067.2 19225729 26708266.4 23713350.7 8540286.6 18583464 49496673.3 14120734.6 15232435.3 10579842.2 21673292.1 48878347.2 93852269.5 21367317.3 48156307.7 30405117.6 0 45154859.1 26776740.8 44655799.5 52843527.2 38457065.7 34747428.8 23911940.7 10496872.1 5636946.1 15645109.3 12995097.7 20678362.9 17029366.6 1478635.6 18234935.9 18990104.7 31996698.9 27658060.2 39359698.9 0 6817189.7 14027839.6 32822567.8 9398161.3 14960352.1 23489440.2 0 53378786.5 14266953.1 12174564.6 15018129.4 21012872.5 0 3019866.2 0 1538484.9 20578119.8 14961995.1 47041629.5 40002227.5 0 19415158 31631248.5 24375760 38488068.5 46666031.6 20975851.2 46893498.5 64317857.7 51991725.5 0 0 44993388.2 68052584.3 66131739.7 30343266.2 17048385 20790102.5 7147261.4 13853400.8 38572577 0 18829612.2 14225742.7 27840366.7 0 65353546.3 9530831.9 39335384.2 69515675.3 39385150.2 17038688.9 20426965 16644251.7 49393130.6 0 64460864.6 17345408.4 53403698.8 33680323.9 6598403.4 12256929 33892203.5 5650083.3 19334211.2 26242989.9 39705096.3 13173096.7 16871192 37681808.7 0 6994522 9603119 0 18144205.5 15820157.9 34455921.6 47535013.8 29062669.3 37792694 19937020.9 12739302.3 53089694.7 11770685.9 13801866.5 48197194.4 18745493.7 24138068.6 6048715.5 18398521.1 10954363.1 11357597.1 15537527.7 57870939.7 13519592.7 9995258.4 11834351.8 44795599 14225320.5 39267669.9 15275515.8 38352966.6 20963145.6 20428337.5 42096797.2 0 40619712.8 45749711.3 46694544.6 14431950.2 34278019.3 14529844 6726683.2 7050195 15550720.9 19859311.4 39189737.8 17823911.3 10172052.6 66652601.2 33323320 81373003.9 19611849 48595877 12556398 9309929.4 0 18165237.2 31928816.5 36257736.2 46523236.8 30968739.3 17952012 13803592.4 41952933.3 8160055.2 15692944.4 131.5335_209.6 C13112 Ancitabin hydrochloride;Cyclocytidine M+2H Unique NA 131.5335 209.6 4 131.5423_99.1 4729940.7 0 2065460.2 2474656.8 2462429.3 1820199.5 648330 822119.9 3277911.6 0 613354.8 322032.1 815096.5 253934.7 745796.5 0 2990013.7 2845850.4 74793.8 2343864.8 4615737.6 1226348.5 312267.4 366368.1 4019137.9 1436088.1 1308406.3 1446858 442058.6 1228075.1 969863.8 249851.2 0 841309.9 1679031.4 2026376 538413.7 1127930 914206.2 2896719.4 2314106.9 0 948603.1 602688.9 600215 753922.1 85811.5 1323503.9 1851213.7 553309.7 0 0 3696285.3 2590579.7 690170.6 1007438.8 1089061.7 629491.4 696189.6 712557.9 768649.1 706327.3 1049370.2 1081228 1463631.9 1781218 4878905.8 558034.8 266812.3 1177453.7 0 399917.2 0 1397262.4 2955564 2147170.1 855515.8 1156217.9 1710034.9 1843277.9 1796684.6 1653705.6 1251628.9 904445.6 737710 609171.7 708246.6 1059243.2 544401 574834.1 574907.8 1416734 0 2062508.5 1083987.7 782468.6 3344154.1 1473984.6 2070405.1 4552673.1 3482761.4 1898513.2 1542399.6 1041927 820183.1 1053775.8 1681460.2 1411662.8 888697.1 1689574.1 1094495.2 1215062.2 1025736.7 919731.8 1235331.1 969619.1 1010252.2 1013173.2 897473.8 1592818.2 1032729.8 1342743.4 818189.9 1308410.4 1038244.3 1710972.7 1204711.6 1123563.7 1156092.1 874153.8 1085250.8 2261926.4 0 1058966.6 2078810.2 970577.4 1029942.6 0 1045454.9 1106167.6 1058651.8 1956504.6 972967 967598.2 1269010.4 1207840 1478567.6 1385806.5 9859839.5 3445986 2377476 2545615.8 353248.3 281909 549248.3 716963.3 0 862192 370553.7 0 2043202.3 0 2339440.7 0 227817.1 1785351 0 996789.8 904743.6 545335.6 520238.5 2239384.2 455264.5 2326239.2 695465.6 1046606.1 1287953.2 705782.1 1403704.6 1226739.5 602154.5 3353057.2 1893678.2 1922050.5 2437746.3 5971074.1 843936.9 75526.2 643998.3 0 411166.1 4711835.9 0 3608051.9 1300345.7 535871.9 2088022.7 735230.3 0 0 1487025.6 2814281.2 1658931.9 554879.4 598374.2 2512940.9 743543.4 701304.2 801431.1 594843.6 1211047.6 316273.2 0 637130.9 500969.5 728737.9 1436688.2 596138.9 0 671601.2 0 4523632.3 1718673.3 2317203.5 573539.5 3235323.1 1993439.9 607946.9 681288.4 1498074.1 0 0 1373386.9 0 0 1557921.6 2229400.8 510027.7 2090263.2 1507406.4 888664.2 0 530324.7 444608.9 2507458 6171531.4 1002057 131.5423_99.1 C18812 Thidiazuron M+ACN+2H Unique NA 131.5423 99.1 4 131.5525_249.4 6407533.2 2360041 1934022.7 1060732.2 1711708.8 2169581.1 940516.7 2593530.4 1843149.4 1627019 2330388 974831.9 1101655.5 1434794 1463189.2 1585504.6 983001.6 1075233.9 1677113.6 1551669.6 1734386.5 873384.5 2161897.5 1825467.7 2099231.8 1558984.2 2328878.8 963730.9 1314140.4 1018564.2 1723733.8 1106780.3 874862.7 2224655.5 1817925.6 1720842.3 1744313.3 1767413.5 1190863.3 1832475.7 1089753.2 1061524.8 1531999 1335343.1 1580950.9 1767493.2 2128619.6 1596596.9 1935425.4 1451836.7 2207954.2 3349869.3 3317864.7 2061624.4 430018.2 474102.4 685438.1 2260822.1 1671928.8 1549187.8 1767060.2 785359.8 1859077.2 1907649.9 1726159.6 1872160.6 843722.8 1243388.7 495356.4 1371784.6 2040988.3 3451388.4 2092751 2913568.8 2333326.6 2211442.7 1654463.3 2499965.8 2080409 1223204.4 2621900.9 1744089.1 1343998.1 743644.3 1731935.6 762362.1 1463675.5 1767969.7 1403566.7 1037900 678498.5 1028476.5 2761747.7 1032382.8 705505.5 775237.4 2039993.8 1663928.1 895182.6 2670767 2074653.8 1881996 2548726.2 1048021 1291124 354696.4 1246380 1502562.4 1732641.7 1250636.8 1167870.2 877423.2 1108450.9 496791.2 1682534.5 1445155.9 2022799.2 736465.5 2593478.5 2289191.7 2027919.4 1155669.6 1809456.6 3531825.3 824720.9 1503791.4 3207399.7 746696.2 2275915.8 1159988.3 2260566.6 730946.4 411806.9 1932719.2 1962206.5 1528117.8 573867.6 1151575.3 3648142.3 2132164.5 1111097.2 917557.1 2119373.3 1885605.6 1279224.9 2010594.2 1893236.4 1410944.3 1485531.5 836910.2 1714654.1 1212874.2 1863003.7 1429833.9 531929.1 2334525.1 1073936.8 932207.2 1204678.2 1257953.4 1557160.3 2743017.6 1165848.1 1092264.9 2602650.9 1112026.7 2605810.6 1203325.2 2918633.9 3419690.6 1352955.1 2255184.8 1908068.2 1818945.8 1616500.2 1264101.6 1274574.7 1872589.9 654889.1 3156339.3 791708.6 743472.3 2910953.9 1537775 1099095.3 998595.9 1874608.5 743478.9 1008569.9 2344106.2 1038978.9 1850795.9 1541785.3 1454673.9 955154.1 1640175 1512439.6 1142590.8 3484154.6 1553530 1140588.2 2133680.4 1046113.5 1281479.7 1084434.5 1071362.6 1224462.4 2227382.2 1211933.1 1424645.1 2779863.4 1906947.9 3664013.1 1511800.5 1583596 2180475.1 2191430.3 2246853.7 903507.4 935956.4 3073604.9 795786.5 1934669.3 1685082.3 871899.2 323419.9 371250.2 851075.2 2229971.9 1532154.6 1018570.7 1905262.4 352099.2 1870190.3 1144828.3 2538096.1 2510472.8 1829232.9 1385418.9 3105027.1 845718.6 826901.5 2537784.4 1342101.6 1868950.7 1809901.5 1147192.4 131.5525_249.4 C09098 Canthin-6-one;6H-Indolo(321-de)(15)naphthyridin-6-one M+ACN+2H Unique NA 131.5525 249.4 4 131.5736_121.9 538349.5 1297639.2 0 959693.8 0 429568.7 1719328.3 702373.7 0 520011.8 8860639.4 0 822929.2 4550501.6 556263.7 0 1913269.3 2907207.3 8290211.9 850136.5 0 3559920.3 0 4586375.7 757539.9 1016853.8 3850350.8 1523031.1 1779162.6 6382555.4 303644.3 162874.5 3035956.9 432996.7 3661800.8 3709936.8 772346.2 1927176.9 1263889.5 747154.2 2240133.5 0 0 0 1447966 2108605.8 0 0 2227584.2 2169363.6 3172379.9 3461605.2 2490794.1 4049826.9 1576319.9 865319.4 1352110 1906361.9 447461.6 1487762 860952.4 15580675.6 611006.2 1097127.1 1555862.2 1142084 659600.1 1107408.4 689682.7 1386176.2 8946943.3 883605.4 1355352.8 690192.3 1823641 1730385.5 1105959 1525594.9 883970.7 1324645.9 4252632.8 1406628.9 1930936.3 536527.5 776907.3 847827 616662.9 1031012.2 1140742.1 777275.1 664707.7 3708977 901657.4 1065891.4 552817.9 442743.3 1127072.3 775800 1020264.9 2959829.7 3823851 741730.8 803583.4 697120.6 2140156.2 291290.9 456627.7 231961.4 513682.5 1841043.6 337251.9 1524044.3 368116.6 1551584.3 9222186.2 2455058 3794792.6 2606088.2 278825.4 289830.1 644895.1 3427189.2 562329.2 584325.1 441810.9 77710.2 2364006.7 627074.8 5911716.6 203455.2 597588.2 6904166.5 755184.7 441572.1 211396.2 6701073.1 189128.4 2590096.4 213998.8 226863.2 181787.3 1731434.3 514716 188030.6 458196.5 531008.1 1457429.7 1354017.1 10410535.2 4375541.2 1602185.7 0 5246772.1 0 0 0 0 2280066 0 1221154.6 0 120614.5 3324325.4 0 2259857.4 18238.9 0 0 3237500.4 0 2191570.7 1743186.4 2406056.9 2917450.7 2874658.8 2416759.6 6751353.6 2445820.4 1003611.2 2059613.6 8972669.3 1024489.5 0 1738787.9 1011137.6 0 265699.3 1831253.9 1368033.3 0 265243 401898.5 0 525953.6 232471.7 90091.3 343109.7 161034.4 4212275.5 4377181.6 876639.6 426839.7 1346913.2 711588.2 723397.7 555732.4 1740624 618875 505394.8 8399413.4 1004172.2 2007821.7 3269764.1 744669 2080289.8 577804.7 168877.2 844452 106691 1665520.3 537045.3 2220158.3 1242885.7 1144512 154687.2 9059805.1 6518815.9 1351420.7 66975.1 211164.1 172690.9 433866.3 187309.9 1073384.5 7962034.6 547530.3 1266500.3 3712490.2 6457975.4 214590.9 201674.3 383816.5 30813.2 609349.2 212757.2 1073477.8 48642.6 131.5736_121.9 C01239 N-Acetyl-beta-D-glucosaminylamine M+ACN+2H Unique InChIKey=MCGXOCXFFNKASF-FMDGEEDCSA-N 131.5736 121.9 4 131.5792_81.5 0 588010.7 2207573.2 1648303 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1681126.2 0 0 0 0 0 0 2335071.8 2186595.9 1787727.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2671656.8 0 0 0 0 1582940.9 1228107 539587.6 1468907.3 3269864.9 3721418.1 0 2563674.1 0 0 0 0 0 0 2120081.7 0 0 0 0 0 0 0 0 0 0 1518254.4 2548947.8 2543771.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1292577.2 0 0 1637803.9 1669201.5 470251.4 857953.5 2182641.7 1883540.7 924566.1 0 0 0 0 0 0 0 0 0 0 0 0 598809.9 0 0 0 0 0 0 1823066.8 0 0 0 2742497.7 0 2081890.6 0 0 0 0 0 0 0 0 758996.6 0 0 0 0 0 0 0 3182648.9 3342935.2 1407813.7 1120079.7 3502831.9 603025.5 0 0 0 0 0 1411586.6 0 0 0 961428.9 1130318.6 2719713.2 0 0 0 0 0 945633.7 0 0 0 3525662.8 939988.3 2347744.5 1417560.1 0 1363457 0 0 0 0 1493405.1 0 0 0 0 0 0 959636.1 1489463.8 0 0 0 0 2243373.3 1715936.9 843267 728892.1 2105409.9 2037434.9 0 0 0 0 0 1024412.5 0 0 1353523.4 1286029.1 0 3926327 0 0 0 0 0 0 0 0 2554183.5 2578682.1 0 0 0 0 1064655.5 0 0 0 0 811436.5 0 0 0 0 0 0 0 0 0 1311184 1343276.9 1434838.2 0 131.5792_81.5 C01298;C06657 1D-1-Guanidino-3-amino-13-dideoxy-scyllo-inositol;Amidinostreptamine;Guanidinoproclavaminic acid;Guanidinoproclavaminate;Amidinoproclavaminate M+ACN+2H;M+H+NH4 Multiple NA;NA 131.5792 81.5 4;4 131.6968_45.2 2824288.1 2707350.9 1937901.9 2122980.2 3446305.1 3533893.4 2884800.2 3927333.8 4153010.3 4231873.1 2991085.4 2852178.5 2890664.2 3118263.3 2116463.2 2019303.3 2292145.8 3212178.4 3122033.3 2474315.2 2912419.8 2889081.4 2260024.7 2341205 1655143.1 1926975.9 2125148.1 2409341.9 3532868.7 2525532.5 3796938.4 3088144.8 2470666.8 2397961.2 5388774.2 2740728 3494351.1 2809379.8 3513594.5 4734902 1949668.7 4228553 3736500.5 3127621.2 5163761.9 4533552.7 2594270.2 2446128.8 2085689.9 2360870.2 2573626.6 3012751 2792896.6 2952616.4 3277400.3 2480309.1 2800852.2 3588265.4 2592576.9 3742407.5 4440713.6 5427778.5 2722663.4 3538466 4329109.3 3538270.7 2686468 3288746.1 2588620.7 3149719.6 6018637.2 2857560 2652334.1 2206740.5 3121926.8 2782019 2265016.9 3163267.3 2678582.9 2971073.3 2160768.2 2581163.2 4071397.1 2651822.3 3182807 2679922.3 2459579.8 2265315.7 4100626.4 1721636.8 2370160 2108023 2440809.4 1490675.6 2702776.6 1927807.1 2752862.8 2260220.8 2000684.4 3431778.3 3126454.3 2179741.3 3027086.8 2389361.5 2498570.2 1657042 3408673.1 2878164.9 2276701.7 4831791.5 2798264.2 3383133.4 3738481.9 2798752.1 3574905.9 2556025.9 1888597.5 3035408 2674507 1603436.8 2264283.3 3912218.8 2969041.8 1879822.7 3482605.9 2980397.8 4812237.4 3103969 2088019.5 3254623.1 2001494.3 2447558.1 3709718.7 4897010.3 2167511.8 2453547 3526770.6 0 2883069.3 1417394.6 2928810.5 2913086.5 2560881.5 1316649.5 2626877.4 3968951 3006834.6 3463397 4200937.8 2817314 2777897.4 983897.2 2596639 3068514.1 2121138.1 1643002.5 2501916.3 2503632.2 2468076.7 2521723.5 2935315.6 3363577.6 2100430 1928177.8 3428997.2 3630968.2 2264243.4 1962203.1 3776384.6 1959268.8 1901161.5 3068589.3 2998470.5 2988815.8 1653962 2710059.7 3624893.1 4014890.8 4523156.1 3783889.3 4476835.6 3669191 3019125.5 2942502.1 4478851.7 3700069.4 3793514.6 3467904 5027990.6 3922600.9 3562967.9 4217351.6 3845622.2 4287369.4 3895328.2 2336719.4 2848949.2 2743799.8 2627753.5 3955951.8 2055399.4 2330142.7 3850478.7 2310985.3 4274210.5 3799998.9 4202555.5 4056459.2 3139715.2 2459415 2687428.5 2186913.5 3323897.3 3881059 4485906.1 2791237.9 3796633.7 3357286.7 2254889.6 4043570.7 2592002.1 3739800 2119612 2354927.5 2119033.6 5070949.9 2979088.9 3533268.4 1978207.5 2602486.3 2938356.4 2727455.6 2150514.1 1335259.2 0 2065741.3 1587307.1 3350571.4 2334927.6 3102522.6 3571748.3 3159373.6 2568300.6 1819627.2 2281887.8 3054553.2 2652724.4 131.6968_45.2 - - - - - 131.6968 45.2 4 131.9299_92 0 1615106.6 0 1069349.1 987872.3 1846819.1 887570.5 2707925.4 1672424.5 1244361.1 1630073 0 507329.5 1558188.6 580216.7 887047.4 821778.2 0 2557936.4 1606956.2 1878036.9 0 0 2146331 0 1898358.9 0 2008207.7 0 0 0 0 0 483284.6 0 0 0 0 0 1827166.3 0 3982559.5 781432.5 2560789.3 0 0 0 0 0 0 0 3140559 0 0 0 680545.3 761694.8 0 0 1493439.6 862199.2 0 0 412654.3 0 547907.5 2572482.4 1672336.2 3732506.6 967590.7 1617940.1 0 0 1099679.4 0 0 2407050.7 0 0 968213.6 1182914.5 3581692 2542998.5 0 0 1036963.6 0 2034467.6 0 0 2077991.2 0 962265.6 0 0 408604.1 1012507.4 0 0 0 0 0 1181751.9 1839715.9 0 0 335004.1 0 0 398434.1 0 0 1580860.2 1401179.6 0 0 3270130.4 0 452980.6 0 0 2034615.6 0 0 0 0 1328031.5 0 0 0 0 0 0 2005074.5 0 0 0 1328614.5 553484.8 0 0 0 580698.8 0 0 988033.1 3057949.6 0 0 0 1651370 0 1672037.4 0 2065481.7 35830.3 0 2822145.7 511443.7 909057.5 0 0 0 0 0 2261859.8 2211621.6 1089778.4 0 1174840.8 0 1628187.3 0 412738.8 0 0 0 724956.7 1476588.3 0 0 0 0 0 0 0 2562171.7 0 0 0 0 0 0 0 0 0 2147575.3 44828.6 0 0 0 0 0 2096414.7 0 0 742691.7 2120599.8 0 0 236049.8 0 2928373.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1047791.1 2218189.5 0 0 0 0 0 0 0 0 0 0 0 0 131.9299_92 - - - - - 131.9299 92 4 132.0033_65.1 136134799.5 84691995.5 73703675.7 74518729.7 73045226.3 64090588.3 71579212.9 74890168.7 70289702.7 75233311.3 71814885.1 70450844.5 72717203 67677325.9 72774852.3 66118321.8 74242706.9 75660772.8 75429426.1 71312966.6 74419363.5 67990284.3 66309318.9 69346070.6 75682639.8 74673412.5 70684649.5 68393930.8 71609271.8 69217200.6 77182594.5 64131884 73406859 74813204.5 76242435.2 71127521.3 68501982.9 69938834.2 69172541.3 70146909.6 70200648.4 71527616.7 67676090.6 71577209.5 69708136.4 71421940.9 70637187.3 67225896.3 68977827.8 67478240.4 70789262.5 85069288.3 75222968.1 79745452.1 80250985.7 63707265.1 87521746 73427796.1 76250350.8 77054203.5 84251739.4 77166683.8 73632769.1 76490306.3 77104300.8 87329436.1 84294704.3 74673284.2 71347456.4 84345231.1 73180931.3 76526986.1 71928702.7 68218819 78912640.3 54327124.6 68608560.7 68803120.3 64357415.4 72175420.8 66588830.9 80190511.2 77859854.8 62355558.1 77177900.5 71834200.2 66966415.8 68754210.4 66739104.4 58063564.4 66611033 67674274.2 63263983.4 60346903.4 66668149.9 66361715.1 65696610 60863827.7 51182080.8 58431517 73891380.4 65968084.2 63180498.2 70196203.6 81311201.5 81967675.3 70714214.9 74766993.4 58551195.7 67476063.2 72473666.8 76479225.2 72697513.2 74810860.5 65984293.8 70231840.3 73229917.3 69682777.2 74956332.6 71357470.3 64581466.1 81423865.6 66081192.6 70611866.1 71361283.3 62028270.8 55229083.3 60837340.1 67131070.6 67956695.4 73379009.3 68057892 75157335.5 69115159.5 74369838.6 82394280.7 67549895.9 26741910.4 70254167.5 71862201.2 74131749.7 75048538.1 72370665.8 73529922 78389172.6 72312708.8 76185596.2 74625107.7 74351052.5 68602627.1 61318679.6 56955190.4 68053400.5 72617158.8 51805652 66693329.3 70202944.4 69284573.9 60840943 74312090.1 73014195.9 69526959 72006616.2 75417058.6 76720413.1 81781665.5 70331377.7 69385697.9 80810412 69727544.9 74781352.3 79572851.3 78391678.4 71595335.7 62100072 66654641.9 68871072.9 68056728.8 73959327 74985540.1 72190936.5 76762382.1 67551096 67382051.4 74139269.8 69618681.6 82559641.2 75980996.8 63685234.6 72265657.5 77977927.5 81855538.7 75478309.5 78490248.9 87837068.3 82962387.9 79257917.3 30292284.2 78306698.5 75171510.8 72598095.3 67055768.6 85527113.2 69947765.9 82312156.1 78634913.3 71808992.6 82688304.3 83307721.5 77676300.1 78664901.8 74946348.1 73324412.6 74880887.6 80257851 73894516 74584094.2 76438194.1 63164861.6 71596664.6 76932222.4 67255916.3 72042572.6 60120513.9 69245772 77014557.2 76876230.4 70046251.8 73678240.6 69911614.4 80909732.7 66484331.8 71102371 68550101.6 28205922.8 70581785.6 73746396.8 67992341.9 82818656.6 71404861.9 72547023.4 68885408.5 77117713.7 71944320 49090398.1 63809064.5 59994803.4 132.0033_65.1 - - - - - 132.0033 65.1 4 132.0321_91.6 1790585.4 0 0 0 539413 0 783660.3 642628.7 0 511042.7 0 0 0 0 0 621096.2 0 0 0 816639 0 713258.4 547271.6 700674.4 0 541678.8 0 0 0 0 0 0 0 0 0 625715 0 464003.5 0 0 544954.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 473980.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 944929.7 0 0 0 0 0 0 781858.3 0 361293.6 670545.6 0 0 0 765437.1 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 440977.4 546580.2 0 0 0 0 0 0 0 856067.6 0 0 0 0 0 0 353588.3 0 0 0 382985.7 0 0 0 515016.7 0 0 0 0 0 0 0 0 0 0 0 0 1174057.6 478820.7 433447.4 0 0 0 0 0 0 534631.3 0 0 479030.6 0 0 392892.5 0 0 401605.9 0 0 0 0 0 0 0 0 0 0 979186.4 0 518780.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 773690.9 0 0 0 0 0 0 0 0 731116.6 0 0 0 324330.5 0 0 0 0 1327652.9 0 0 0 0 0 0 0 0 0 0 0 0 631310.4 0 0 0 0 0 985003.7 0 440832.9 0 0 0 0 132.0321_91.6 C09951;C16264;C18891;C20155 Maclurin;2-Hydroxy-6-oxo-6-(2-carboxyphenyl)-hexa-24-dienoate;Quinmerac;8-Oxoguanine M+2H;M+2H;M+ACN+2H;M+H-2H2O Multiple InChIKey=XNWPXDGRBWJIES-UHFFFAOYSA-N;NA;NA;InChIKey=CLGFIVUFZRGQRP-UHFFFAOYSA-N 132.0321 91.6 4;4;4;4 132.0352_287.8 6647070.4 1311553 1723677.1 2008550.1 2970487.8 4108318.2 3694395.2 3583218.6 4132503.5 2427122.8 1781634.9 3480497 3789865.5 2704616.1 2696927.5 3095571.4 3135515.8 5114507.1 4322935.3 4967014.5 2624971.2 4360642.1 3410576.4 2908544 2970710.6 1478388.8 990883.8 2972998.1 3739230.4 2554782.1 2446827.4 2514744.1 2486337.2 3160788.2 2092828.4 3587891.8 2444223.3 1928860.8 4789232.8 2669168.3 3401335.1 3623655.6 3085317.9 3112767.1 3516153.7 2966414.8 3209575.2 3354393.9 2463965 2165928.4 803538 1361658.2 0 0 1486443.1 3666286.6 2796917.7 3024778.5 2039369.7 3363742.4 2612763.3 3311726 4973457.9 3225409.7 3942518.3 4453511.9 2422319.7 5339613.8 3062786.4 3212619.2 2944307.1 2125461.6 4784893.3 3959341.9 0 0 2310779.5 3448342.1 3535175.2 2612557 2075137.4 3510638.5 2558717 3089697.2 2156251.1 5770399.9 2581821.9 2578071.7 3576371 2459582.7 2807364.8 2495535.1 2560754.5 2439764.3 2479999.5 2572973.4 1624226.9 471627.3 0 0 0 343455.6 1597981.1 2252246.1 2663231.7 1967621.2 2091174.8 2477466 5440001.4 3138156.3 4844113.9 2859431 2206948.9 3478187.8 4908149.5 4504023.2 4816576.3 2723847.6 2429872.7 3305253.8 2693480.1 4223170.8 2896104.5 520063 2306523.3 3246528.9 4002300.2 3180616.6 2657397.2 2684917.6 2765649.6 3002029.5 2209440.9 2485486.4 3139322.9 3139689.7 1846366.8 2348909.8 2266352.3 3638949.1 3884327 2599057.9 3009390.2 3849264.9 3023915.6 2742771.5 2836011.1 0 0 0 2418588 1698863.6 3398806.3 3698175.1 4042383.5 2122687.9 3041997.6 2111002.5 5986170.9 3008592.5 3566452.5 2606325.7 2371408.5 3174727.8 1714872.9 2959122.4 2359401 1439916.3 2894119 2436509.3 1914827.3 3726704.1 4859050.3 820313.7 2595450.4 3524057.1 2880532.2 4741116.4 2930259.4 2491690.8 3538807.1 3869145.5 3093272.6 3082629.4 2721458.1 2528664.2 4348938.1 2614330.4 4312964.4 3955835.4 3205853.3 2903813.7 3888934.4 2993596 3483337 5196040.4 1810949.5 2794905.6 360848 1297512.7 0 0 3664364.3 3335556.3 4350974 3034105.5 1887869.5 3093163.7 2754030.3 2847304.8 3200336.3 3247413.1 4692218.2 3302917.8 1883251 3580719.1 4123385.1 4503806.8 4098191.4 3315599.1 4748267 3960860.7 0 0 2669871.3 3141263.4 3174547.6 2231778.6 3727996.1 2404243 4850585.3 3250130.8 2834654.7 4273644.4 3738148.2 2699070.8 3148837.8 3411762.2 1190703.1 2922931.8 2375440.1 3438972.5 2326361.7 2970166.8 2325494 297059 3237414.2 132.0352_287.8 - - - - - 132.0352 287.8 4 132.0358_87.6 6378609.3 5609166.1 7927811.7 2033995.5 4034833.5 6642950.9 4190351.6 3738953.6 3705163.3 3628861.6 5997363.2 5632261.7 6333912.5 8048518.7 4817876.6 3784621 4886740 7149693.1 6331311.9 5426720.6 3620326.2 5563821.3 3144329.7 3742264.1 5018371.3 5844426.3 3056299.4 6057128.2 6201949.9 3790874 4475583.5 6271006.8 3980708.4 5648263.5 7674276.8 4395155.4 4418229.5 4274010.3 5968561.3 2825057.2 3301269.3 5018734.9 2577821.1 4618777 3466608.5 5664068.5 5013955 7166121.8 4236010.4 6025744.5 4501182.8 2607163 0 3123972.3 2229377.3 6354560.3 6331866.2 3686242.1 4619988.2 8061434.9 8311373.8 6107860.2 4994298.2 5338404.4 5225375.4 4810389.7 4045640.7 5186747.4 4051833 6028875.2 7454116.7 4597248.6 6285280.7 4674417.2 0 1563037 3482526.3 4705623.9 6163533.8 4145234.1 5833899 4125846.9 4072877 4831439 3355888.9 5823115.2 5794467.8 3784832.2 4266607.2 4435922.6 6121296.7 6305283.6 3730528.1 3904829 5839649.3 5294666.1 5176522.2 2088218.3 0 0 0 3362299.9 659436.8 2651641 4055457.2 4470107.9 4008835.7 4537788.9 5703925.7 3922696.7 4358017.2 4996183.6 5455800.3 4570636.9 4597202 5806593.9 6184191.3 5218226.2 5446658.9 4311422.3 3389379.3 5956669.6 5041690.9 4287208.3 5606032.1 5703721.1 5604235.6 5964043.3 5239615.2 4438252.4 6168681.1 6682223.7 6141777.5 5874176 6220077.8 4257396.3 5858062.4 3984625.5 5083028.3 4738885.5 2309441.4 5680174.2 5622918.2 6717111.3 4585524.9 4205120.9 1691789.8 862311.4 0 0 1678459.7 3443555 5149371 3764869.4 6190965.2 4826433.1 5820216.1 5566326.5 5308513.8 5125989.3 6105987.4 5750379.9 4507700.2 4299294.9 6629979 5177542.1 6551688.1 4201097.6 3135097.1 3599049.1 5507781.9 5852066 6073445.9 3311034.5 5763374.7 5112775 5573996.2 6671522.1 4677603.2 3614141.1 4003166.2 6226720.8 5563966.8 5737059.9 4350381.9 7694777.5 5038773.8 6437060.5 5700415.6 5618408.9 4744879.5 5262150.4 5701574.5 4253965 4748545.8 3269607.5 1529574.2 1326800.5 1248254.5 2945320.5 0 270134.8 5378251 2735449.1 5539321.4 6279522.6 4566782.5 6304048.1 4681676.8 4232949.9 5510196.1 4458963.7 4366956.6 7313456.2 3559625.5 4513547.8 5611610.4 5491743.9 4088141.1 3691562.4 4246162.5 4685716.9 2475469 0 3561482.7 4886780.8 4895635.1 5969985 5689408.4 4671631.7 3703200.2 4256722.3 6520832.5 6004615.4 5225515.2 3623627 5482145.6 2367708.6 5126107.8 5645761.4 5012601.5 4114238.5 6743695.3 7668899 0 6039213.7 5838614.1 132.0358_87.6 C01111;C08052 78-Dihydroxykynurenate;Cinoxacin M+ACN+2H;M+2H Multiple NA;InChIKey=VDUWPHTZYNWKRN-UHFFFAOYSA-N 132.0358 87.6 4;4 132.0407_98.6 843467.3 5700354.6 8285564.7 5158265.3 1999132.3 0 1521605.4 1079313 1660735.8 1328799.5 0 0 0 0 1627257.9 1254415.1 1671933.5 5715940 0 1424359.8 1836944.4 1481312.5 1225567.7 1695143.3 1260973.9 8515682.8 6943959.5 938624.2 6736078.9 1323135.9 1747155.8 0 1842764.5 4435008.8 8303800.8 1815232.5 1802584.6 1662458.8 6421724 1301064 1884429.7 1709674.1 2225457.9 1732468.7 2603495.8 2514257.2 2763261 0 4404102.7 7089364.2 9423475.2 11715837.8 12186792.2 11326671.5 2010485.7 4007841.6 3582246.9 2633322.5 1993696.7 0 4917194.9 2190757.8 2547004.4 2324992.1 2987591.8 2541299.2 2132707.4 1922149.8 3143925.3 4969374.5 0 1497749.5 0 1612813.3 5413858.7 5066362.4 1698769.1 2228464.5 1721118.7 1777122.5 1623559 3672131.4 2199237.4 2009652.9 1750172.6 1710094.6 0 1966701.4 1682125.1 1703190.3 0 0 0 1429546.9 0 1572276 1316062.2 2616327.2 0 3085959.3 3314670 2194344.2 2003418.7 0 0 0 0 1286495.8 1639730.2 4317962 2380352.7 2775678.1 2478689.7 2483372.8 2872484.6 2282535.4 2159453.2 1787368.3 1949048.7 1837570.5 2152006.3 2418221.9 2274823 5794305 2695991.3 4156776.5 2786191.2 2417366.4 2234015 2397318.7 1615103.8 2847246.4 2327863.4 2681451.1 1687208.5 2069867.8 2289753.1 3220794.4 2331239.3 3020322.9 2733315.4 2366058.5 2932517.5 2224056.8 2864946.5 3595439.1 9949425.1 9789311.6 16339584.5 7807525.6 13110469.1 1037654.8 1455213.8 1365486.4 3850048 1010742.9 1711436.7 1376705.6 1807817.9 1727805.7 2285716.4 2819295.1 1086261.7 1832531.4 0 4340995.4 1654902.3 1947865 3840296.4 2332820.3 2331491.8 2791264.5 1845836 10969410 2023076.7 2037711 2655760.5 2708109 3344659.4 3263452.6 3084987.9 3106868 3756094.2 2173822.4 2399316.9 2317310.1 2389239.1 2103482.8 3351065.6 0 3277046.8 2583915.2 2922035.4 1982918.2 2555791.6 2488783.3 6965811.5 3421761 10052262.2 13560009.7 8491877.9 8213009.5 3540891.4 2637850.6 3601064.5 3274874.3 0 2828816.4 3109756.8 2592831.7 3227441.7 3079624.9 947116.5 2918858 4996105 3209519 3032514 3277850.4 2141790 2530078.2 2616190.1 1789844.5 6329290.1 7815971.5 0 1910973.2 1166576.1 1638874.1 1455826.4 1599699.3 1733845.9 1424098.4 3483672.4 1824871.3 928437.2 1430806.3 2296801.5 2695696 0 0 1102338.6 692492.5 1094698.5 0 1320864 3092982.8 0 132.0407_98.6 C06145;C14275 3-Butyn-1-al;Furan M+ACN+Na;M+ACN+Na Multiple InChIKey=OGQNOIVDVXRWRE-UHFFFAOYSA-N;NA 132.0407 98.6 4;4 132.0446_33.8 1106163.5 0 0 0 5351174.6 4539942.2 6971751.2 2801163.7 388237.2 5328833.7 2035991.8 4319756.6 2558402.4 7907793.2 2177271.8 8830677.8 5949341.6 5962457.2 0 2078550.6 6915832.8 1336352.2 5189125.2 2423939.5 4965165.7 0 0 29057.6 0 1639582.4 5855934.5 0 728293 3240938.5 4316516.4 238511.2 2070725.9 2927040.7 9637441.4 3594512.8 1128188.8 3029123.6 1453945.2 848856.8 2768103.3 2576612.9 6579433.8 8169796.3 0 0 0 1292220.7 0 0 4391485.5 1617454.7 2327808.3 0 4526185.8 3090666 1620751.6 5478709.5 1053324.8 3825678.7 2077414.3 3939022.9 0 3998641.1 4049816.6 3760472.2 7205574.1 5652100.1 3633532.2 2318823.7 0 0 4859752.4 2555583.4 1193386.8 5695737.7 633390.1 4436614.1 10908414.7 5251677.5 2399142.9 0 2680787.6 4069450.8 2223569.2 2667896.2 0 0 1914879.7 1289529 4592868.4 972891.6 1463414 0 0 0 0 0 1872319 1564772 2223393 2772335.8 3304451.8 3460867.3 2019328.7 2365361.8 1539023 1773879.7 2090402.3 1919370.2 1396110.9 1471221.4 1783958.7 0 3505897.6 6289285.3 1491528.4 0 3871554.3 0 2495897.5 0 3624668.2 3005234.3 1685145 1973073 2026019.2 0 0 6432415.2 3238442.3 0 2523310.4 550752.1 3632740.3 5672565.7 11212147.5 4962765.2 4128927.8 4392881.2 6491664.6 3805263.7 3241400.4 3893727.7 4412767.5 0 1008963.8 789703.7 670003.7 2799002.1 6274217.1 5403213.6 1888762 6755313.7 5140779.2 5468203.2 8174039.9 6255267 2046044.1 8502716.1 9828140.9 7060518.1 2805225.8 4236237.2 0 1293537.5 8380895.8 4428385.3 3015690.4 576518.6 0 2933946.7 5621921.5 5741792.8 7354911.1 4286063.9 3382046.7 4290099.7 4472307.6 4897540 2639371.3 5502863.9 890561.5 7073435.4 6605958.1 6960425.1 4953375.5 4558739.3 856764.6 5009832.8 960833 2788418.1 0 135708 2418187 0 1569385.3 1663449.9 2282348.2 4675490.1 12170118.5 0 11379192.5 8859457.8 2326900.8 4824131.8 5078057.1 6077571.2 3498702.1 2957396.4 7958968.4 5163567.7 3268706.6 3021598.2 2572329.2 6672995.9 2170676.1 5484240.8 0 0 1663338.7 3242485.4 0 2012634.6 2904942.8 0 2945596.4 0 2152766.8 3078616.7 855095.2 2955134 2570576.5 3428870.1 2649441.9 1918771.9 1469179.9 2390458.7 1631421.2 0 0 0 0 132.0446_33.8 C07930 Chlorphenesin carbamate M+H+NH4 Unique NA 132.0446 33.8 4 132.0501_253.3 1790371.9 1884937.5 2452618 1384766.5 1045493.7 925678.6 722505.1 1700097.2 827081.2 1944994.1 1297218.9 1394229.5 734437.8 854270.3 1642890 817225.6 1650415.2 1438320.5 1498919.7 676825.8 2451923.1 1826040.3 1060846.8 1753784.1 1013186.1 1355108.1 1878634.2 1048184.3 1286956 1180110.4 857714.6 1647550.6 1741956.4 1958846.4 1655805.9 1089941.1 2102364.2 926487.4 1294311.7 2072780.4 721645.1 641009.9 984774.1 2836945.5 1334805.1 1604603.5 840785.9 807517.5 1381501.9 1409916.7 1985960.8 1830529.7 1539904.8 1891850.7 994209.6 696977.8 2349912.5 1857050.4 943984.8 1413627.9 1763185.6 1939372.5 517531.9 2217271.7 2212565.6 842428.7 1509385.6 1155898.5 3062400.2 1636606.1 1489756.7 2691405.4 1174515 1381192.5 1308818.1 1574481.7 1911589.9 1055966.3 958190.5 1450700.6 1702926.2 1387880.1 1567894.8 393377.7 1807071.3 1423231.4 1197868.9 912544.5 1296106.7 1394714 1078317.5 1550921.5 886013.3 1102084.8 818365.6 1225459 911164.8 849900.5 1165889.6 1314896.4 1507257.2 1848231 2413696.5 889421.2 864242.9 1386358.6 2065213.2 941411.1 1474231.2 1313998.4 853772.5 1392142 1538691.9 525252.7 1687577.1 1498489.1 1142721.4 1295517.8 1595584.4 1991816.9 1108289 1035548.1 1125462.4 634245.8 1787705.2 565367.7 1602574.6 773930.4 1652842 1808543.6 1068564.5 1433573.3 2521877.2 1520803.4 1557328.7 1450758.6 1463427.2 2735710.6 693881.4 706894.7 1976188.8 1117077.6 1742302.3 1551856.8 2136685.1 801447.4 1161925.4 1538922.5 2080125.5 1624639.2 1194414.4 1072531.1 2659883 797134.1 1847102.2 819501.7 1563460 1283166 1397190.9 1008665.3 2700950.3 2016940.1 1674106 1143106.1 1579415.4 2363583.9 1834325.7 1383404.9 1009380.8 1365372.8 1523993.5 2436161.5 1574753.3 1688645.1 1577727.2 754722.6 673298.4 2598674.9 1285245 1329827 1063861.8 1125499 1814046.1 1517690.2 2729876.6 1253247.5 873752.2 1318933 1119634.3 1664273.1 1372453.2 1136396.6 2040127 842209.5 1028873.3 1922268.5 1521701.6 900663.8 1026008.9 1039201.7 1360490.3 960320.5 1613533.4 872924.2 1446784.8 2143878.7 1580416.4 826154.9 1793596.3 1595027.9 924617.9 458083.3 1054546.2 993858.1 2363605.8 1451465.3 1596641.5 1677374.5 2208913.1 1605509.9 1123954.3 1675917 1264560.9 1276643.6 695072.9 1676210.3 1164700.6 1186498.7 1383315.4 2234175.2 1450039.6 1338913.7 1807787.4 1221829.4 1546058.4 1803385 781806 3231899.9 1208459.5 849186.3 1882669.4 1713327.9 1784393.8 2507884.2 1643414.1 2025164.1 2201456.7 132.0501_253.3 C01100 L-Histidinol phosphate M+ACN+2H Unique NA 132.0501 253.3 4 132.0552_70.7 12405407.1 8430724.9 8899637.1 10174097.1 19335890.5 20098362.6 21911826.9 18632552.9 22049186.4 20009022.7 12551002.3 19945009.7 12390915.5 15537294.6 18636307.3 16257784.6 18583791.3 19602737.3 17416646.7 22331712.1 22141896.1 24643446.2 19128981.9 15289661.7 24195482.9 11140790 9862968 17883975.3 31377817.7 14224325.5 19550451.1 21883024.8 14576273 18154982.5 18399117.5 15714300.6 14507901.3 23298936.3 22205176.9 15554535.6 13766099.8 21786843.8 18034701.9 20542720.5 21526324.4 23977014.4 21472712.8 20657245.5 9133521.7 8643932.9 9987836.3 10985709.3 14547352.2 14776091.4 16929886.1 16590174.2 18144963.1 19045653.1 16514793.7 21137006.6 25466216.4 15831064.1 20801239.9 16695497.9 29040641.7 23332193.6 24704687.7 19028758.9 18873105.6 23828286.2 11181918 17967477.5 19222509.8 27424077.1 13094024.2 13011504.3 17332317 24928554.8 19899307.2 24899546.6 16464295.4 27342163 30043987.1 13689768.1 16204919.4 20971861.3 16359956.5 18024767.6 20951541.9 14822330.4 19498004.4 12057291.7 16215224.6 22149339.7 14504519.6 19272325 21870216.6 9648264.4 9172057.7 9181263.2 6625917.4 10099901.1 8322247.9 21457901.3 21117167.4 17383715.6 19925631.2 18924478.1 21322283.5 27618942.1 26619547.7 19960332.3 27089186.2 24492855.5 19721811.3 18623903.7 15134448.8 11009930.9 16950605.6 18096717.2 18804480.5 16181012.8 18885579.8 9419072.6 17346458.1 16712015.4 26384638 18691127.4 11450698 20905249.9 15329461.9 14653896.2 21121791.6 19398412.7 14773661.9 13912112 16025534.8 9923716.7 20307801.6 18871044.7 18710134.4 17864949.2 21632183.3 15913768.6 21923750.5 29218573.9 15139839.6 15189676.2 16871402.1 11129703.4 17635421.9 4425237.4 18719895.9 10190969.5 18572160 11611762.7 16944104.7 13380142.1 12085888.5 22358081.1 19898667.4 21317960.6 10997730.5 14477543.1 13877471.5 27432581.6 17893282.9 17177254.4 17652603.5 21895897.1 16229494.4 20082017.6 18068258.9 15192029.5 5866178.6 14315194.9 16973713.1 26611848.6 22729067.2 29011071.2 20204251.5 20665002.9 16438029.4 18552564.7 20397815.6 16461494.4 20856713 16864119.6 24159571.9 16549510.1 19525924.9 16026098.5 21097674.5 20693137.9 21448655.7 23286545.6 14266523.5 9125772.8 10819942.2 12691301.5 10376965.3 10233106.5 22210504.3 15359181.4 23982628.8 21439745.2 24869193.4 24304513 23685037.5 12656318.6 23250032.1 23861089 25306420.2 25083346.8 20275357.3 22870184.6 25659878.1 21033460.8 17206108.3 22694253.9 21184278.3 24900531.3 12362517.5 11708645.2 17221408.1 22735270.5 16637157.8 18793808.5 14258546.2 19840091 20547853.2 17325121 16297514 12276254.8 12949944 16434529.2 17387546.3 19153291.6 10723873 19028241.9 16503201.4 17917024 15856867.4 8402355.4 8547464.3 8127099.3 13503240.5 132.0552_70.7 C01877;C01879;C02237;C04281;C04282 4-Oxoproline;4-Oxo-L-proline;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;5-Oxo-D-proline;D-Pyroglutamic acid;D-5-Pyrrolidone-2-carboxylic acid;L-1-Pyrroline-3-hydroxy-5-carboxylate;3-Hydroxy-L-1-pyrroline-5-carboxylate;(3R5S)-1-Pyrroline-3-hydroxy-5-carboxylate;1-Pyrroline-4-hydroxy-2-carboxylate M_[+3];M_[+3];M_[+3];M_[+3];M_[+3] Multiple NA;InChIKey=ODHCTXKNWHHXJC-VKHMYHEASA-N;InChIKey=ODHCTXKNWHHXJC-UHFFFAOYSA-N;InChIKey=WFOFKRKDDKGRIK-UHFFFAOYSA-N;InChIKey=AOMLMYXPXUTBQH-UHFFFAOYSA-N 132.0552 70.7 2;2;2;2;2 132.0558_216.5 0 0 0 0 431133.4 1033322.4 600243.3 0 878336 429055.6 0 0 0 0 1111123.7 460300.5 0 0 774073.5 0 0 759137.5 1148820.2 852903.2 0 0 553324.7 0 0 0 0 0 0 0 0 899587.5 0 0 0 1702810.9 1029400.2 1059895.1 0 1008043.6 0 1689717.8 1002601.7 0 0 1705073.1 1144133.9 388829.9 0 620495 0 726220.1 570747.7 516350 0 705341.2 0 0 1000575.7 1189800.2 0 740640.9 1389824.5 904434.4 452263.6 730100.3 0 1230086 968962.3 155466.3 0 0 1051788.9 1302894.3 1209415.6 694974.8 845894.4 1701394 1116655.1 2184055.5 1049068.7 622058.2 1964682.9 818761.9 787723.5 1290266.7 1820003.6 1131210.3 0 956365.1 665212.9 938472.8 1603655.9 1632210.4 619499.9 0 0 981045.6 2387438.5 1397955.4 0 423513.6 897882.3 325262.7 851384 1301747.7 695373.3 969395.3 513789.4 0 987863.7 946429.9 1276573.5 0 0 1396315.5 0 0 0 1047801.5 500652.8 0 670682.4 528150.9 1876545.2 1035244.2 0 728729.5 0 1348726.8 702485.4 1967826.3 1035838.3 652562.6 1352790.5 1098004.4 0 1858424.6 569422.8 995406.5 1211312.9 883045.4 1481482.7 0 0 738150.1 1093420.8 1511693.5 1230539 626948.9 1063893.9 2137189.2 628779.6 411036.7 952972.4 1165227.1 874791.3 914641.4 1536491.1 1592410.8 1545053.1 363119.4 1015087.9 1713183 605241.7 0 1263123.1 586718 1403161.6 672918.9 886586.1 1591646.3 2170851.1 376669.7 609773.6 649077.3 700088.4 907900.2 1623996.4 714298.1 1665267.6 1634052.4 0 1306250.6 0 1460447.5 2018330.2 0 1201043.8 1247792.9 851684.5 1150990.7 0 1849116.2 1870802.8 1753817.1 485436 1615009.9 0 1019305.9 866546.7 0 1441622.7 1091048.5 0 649946.8 1134637 1977612.3 1409322.6 1003830.8 0 1372443.9 319825 533138.7 986490.6 986871.6 466300.8 526018 1409459.9 1159069.6 0 724289.5 1308781.3 988346.3 1271778.6 1295441.7 1195041.8 485093 1660680.9 1393529 2493996.7 1442789.2 2012415.3 1303556.6 1367824.8 1896537.4 1404868.5 358242.5 749797 1218100.3 1138354.1 1310155.9 1809072.7 132.0558_216.5 C10694;C11335;C18260;C19105 Haplopine;Heliparvifoline;NNN-Trimethylmethanaminium chloride;Tetramethylammonium chloride;16-Dimethoxypyrene;Proglinazine M+H+NH4;M+Na;M+2H;M+H+NH4 Multiple NA;NA;NA;NA 132.0558 216.5 4;4;4;4 132.0656_67.8 250839086.7 262027313.4 250354045.8 258066062.5 199139241.3 233360252.6 140578096 237974342.4 165972264.7 135726558.6 286353892.6 81476576.5 189724062.1 150112980.1 90436061.7 85845079.4 230686152.8 211951299.5 264570376.3 211846349.4 117531612.6 214067035.8 129733740.9 134810400.3 305677155.4 256554203.5 254924649 273144222.6 289542313.2 312601411.8 235665214.6 280812662.3 165091671.4 79936130 171733599.4 164067618.1 153857141.5 263818249.1 317980625.7 196178085.6 71801765.2 80419120 102341654.4 194705205.9 126078726.1 294359007.4 129296860.2 357506471.4 239986167.3 211941237.5 266987926.5 264865215.1 273173315.5 270826518.6 188727339.2 139080331.9 392727723.5 438660834 149205296.7 213808257 279515644.4 223649711.7 163771820.5 189762970.9 267638006.9 308636665.3 273976062.6 240110090.3 163832518.1 152397159 179761618.2 111453659.1 179553571.6 175632481.6 241864154.3 241348750 96494204.5 217112543.7 197376175.3 405153492.5 217824677.7 424821440.2 183035617.6 222262697.4 159120126.1 246610872.1 152283771.6 126070853.7 213011431.7 108857989.9 188475330.9 178341674.9 169463650 154726472.9 250907874.8 177049959.9 107491154.8 188769586.4 183860598.5 211107834.4 247217526.4 234105342.6 223006422.6 203569710.3 244849535.4 197280327.4 246456816.8 191564621.5 183010184.7 370493947.6 228976816.5 243444342.5 251065248.3 170279539.8 153976808.9 191787759.7 163141429.6 138255232.9 170139815.4 164236381.5 127401653.2 223974296 240186283.2 225492875.6 131922668.2 75510434.9 119730973.6 241731701.7 89945215.2 270374044.8 137040471.9 159386769.7 288589914.7 262557168.1 142532606.6 149563916.9 189158230.6 54324536.1 185642367.9 160991099.7 216113304.9 207616022.8 149277019.2 192195408.9 233620333 133578360.1 384310101.5 377536248 401401198.9 233524845.3 321842045.2 91180001.6 234880756.9 137650035.1 86809180.1 136015232.2 82842193.6 220554366.7 208685840.1 195602330.8 309349095.4 168645654.5 151151899.3 138758839.5 187599034 234375163.9 94851468.9 110737637.7 180960603.5 110649352.6 164876581.3 190155393.7 260107258.1 297698798.4 127456522.6 247768387.3 227668269.5 241618351.8 300747689 159880316.9 218088687.3 189373571 101006509.9 263539083.5 201455595.8 434675794.8 176950412.3 149385754 315682659.2 191084775.1 156074899.5 377842011 279142043.7 234654634.7 187030349.1 136066210 266625157.6 168277002.1 217775817.2 251983557.6 210114394.9 203684934 186699046.8 164359824.2 194455165.5 188661002.5 194562129.9 300935554.6 250172048.3 167260999.3 201175486.7 204260865.4 533429392.4 188161934.7 200097961.6 104477534.6 234469011 281875317.6 184050763 205050610.5 249817894.1 222665240.5 251039284.9 249235576.2 186424663.8 280109634.2 212080972.4 174710015.4 109705745.5 146605097.4 272214201.5 139374518.3 164466610.3 86258448.1 102612149.5 57637739.2 345412608 226621524.9 154602617.7 232088664.5 230222595.2 140949616.8 170941864.9 184343010.7 176109988.8 178106787.1 169658265.9 132.0656_67.8 C01015;C01015;C01015;C01015;C01015;C01015;C01015;C01015;C01015;C01015;C01015;C01015 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;N-Acetyl-beta-alanine;5-Aminolevulinate;5-Amino-4-oxopentanoate;5-Amino-4-oxovaleric acid;L-Glutamate 5-semialdehyde;L-Glutamate gamma-semialdehyde;Hydroxyproline;L-Hydroxyproline;trans-4-Hydroxy-L-proline;trans-3-Hydroxy-L-proline;trans-L-3-Hydroxyproline;2-Amino-4-oxopentanoic acid;2-Amino-4-oxopentanoate;cis-4-Hydroxy-L-proline;L-Allohydroxyproline;cis-4-Hydroxy-D-proline;cis-3-Hydroxy-L-proline;cis-3-Hydroxyproline;trans-4-Hydroxy-D-proline;(S)-4-Amino-5-oxopentanoate;L-Glutamate 1-semialdehyde 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 132.0656 67.8 1;1;1;1;1;1;1;1;1;1;1;1 132.0742_45.3 36039322.5 45354078.8 25920417.3 29721250.4 35836368.7 41661896 29500358.8 38702384 39760406.5 52447671.7 30893112.4 31660522.5 34560025.7 39492632.2 29109930 22833578.5 29196216.4 42811573.8 37127910 31833282.7 39991022.2 39538201.9 18826386.1 28930485.3 26640044.1 24410064.4 24347035.1 30960850.4 39913815.3 27127533.8 34618335.7 38595446.2 23416126 26647804.4 43958076.4 20815169.5 29000830 21803937.1 40124297.7 36874016.7 15740347.3 35040676.2 31245122 26045160.6 41498536.9 36669181 26317391 27860493.3 22196225.7 18829281.9 32982178.8 33286466.9 28929072.2 29604440.4 0 26624680.6 28440157.7 30833667.3 25063687.5 39157507 44204081.3 60313182.6 0 0 41528108.5 0 27752886.6 0 0 0 31336363.3 28120878.4 28875579.6 24788981.8 29072407.1 0 20688072.4 34973864.7 0 0 0 0 0 0 31410403.2 0 29804656.1 0 38392895.9 0 0 0 0 21834408.1 33991217.2 0 32826528.7 25507226.3 0 24485065 35512704.4 0 25160726.2 23578062.8 28357546 0 38140298.2 36114315.7 27386290.9 48935766 34307680 43570080.7 37543257 31063135.9 0 28618210.6 27980579.3 0 0 22273929.9 25617088 46475470.1 0 0 40083846.8 0 40723164.6 0 0 0 0 0 0 39414810.5 0 0 0 0 0 17545998.4 32080434 31703929.9 28810274.7 22064052.9 32955740.3 40219500.9 38293089.9 37435378.8 48658042.2 36095411.9 34104694.9 0 37966265.8 37657007.2 36436670.4 24255953.5 19714009.1 29568993.5 28541392.3 31232683.1 35677906.5 36735376.1 0 23541476.1 48164122.8 51699964.3 24346547.9 28539490 35461022.6 0 22402811.7 30409702.1 37297143.8 36596398.7 15923059.3 18735614 32100002 33252471.7 47661855 37429442.9 39228985 34077374.8 19976580 24781493.3 37234868 35886543.9 37637246.5 28589399 42475347.2 31928253.9 26676050.9 35670452.8 38405587.6 49832463.5 36002633.3 29606634.3 34085884.3 30505233.4 31769323.3 37843249 26180636 26520282.5 34757453.3 27232826.7 38362764 38333168.5 38890422.6 39180744.9 30457425.1 0 32250060 0 34964741.5 38341039.2 43110629.1 31049921.2 16584242.4 31555015.2 27030166.1 46158704.3 0 42316397 0 0 0 42186373.2 28451786.1 0 0 0 0 0 0 0 10835832.4 0 0 37001912.8 22178672.5 0 0 0 0 0 0 0 0 132.0742_45.3 C07934;C14291 Metaxalone;Carbofuran;22-Dimethyl-23-dihydro-7-benzofuranyl N-methylcarbamate M+ACN+2H;M+ACN+2H Multiple InChIKey=IMWZZHHPURKASS-UHFFFAOYSA-N;InChIKey=DUEPRVBVGDRKAG-UHFFFAOYSA-N 132.0742 45.3 4;4 132.076_58.9 407356076.9 664878080.9 385448506.6 390213036.2 492852190.2 263485021.1 610759376.3 696505417 418586665.2 175104986.7 986249300.2 321133699.9 354332704.4 473679629.5 536427241 345311969.9 485237548.5 446612615 304277384.6 409710438.9 247568927.2 263132679.9 619040950 443958841.7 351086723.5 396588507.4 430232451.7 614409450.3 267765832.8 1000699387 437425432.9 748348878.6 447365264 287386355.9 418333793.4 479718196.4 294636883.6 350936990.6 773609254.5 300149635.6 345739657 308645985.1 433273973.4 385523300.2 194127712.4 351020303 351422124.5 638026032.2 406383552.5 371115879.9 583528024.1 657292823.6 501648855.2 510084391.5 378766175.2 563960753.6 286551697.2 231677679.3 825260098.8 372640763.5 339554536 663357174.5 646547251.7 541015625 296468990.5 771851766.7 780528444.1 664185667.4 783663275.6 599201945.4 487115821 382856144.4 209287642.3 153007618.5 470459369.2 444332909.9 304178947.1 318391244.8 312478989.1 567461549.1 194705438.6 693923519.9 438230469.6 608110424.3 395118701.2 632905937 289717454.1 421193075.7 294631276.5 527557719 554469603 179017279.1 642239949.8 199350921.7 609504811.4 376733032.7 381673508 339180354.1 304043496.9 573106929.7 625180847.4 381476351.7 393988703.4 286173595.5 582120719.8 569578247.1 466051543.8 234864826.2 254280731.1 588616065.4 378869245.2 476775672.5 315169150.7 355434495.3 821874117.8 183873812.8 192632714.2 442738193.2 291171029.9 354423082.8 161909779.1 441489575.3 362883518.5 399319758.4 515193247.1 418291000.2 318294789 368021472.1 707407408.2 456592897.4 609052372.6 328328268.3 662804393.2 453565782.5 501685162.9 299200066 405841761.1 445915787.3 431218164.7 275188360.5 473299748 183385794.1 247224873.8 592223178.2 521548801.4 676406438 689108084.2 658321984.2 1027461799 714339651.4 598998561.7 115182569.1 621860961.7 430237290.5 710167562.8 635752434.9 289811282.7 591100630 530651115.4 341208922.3 223984545 377714064.4 506689424.5 563531320.4 502173110.4 282348099.6 637399486.1 578374623.7 453986287.9 403669292.9 602070908.5 103198072.8 323404989.2 583806610.8 184643965.1 459804404.7 632373571.8 496611360.1 277203208.4 397319525.8 505921890.3 206568817.5 572946036.7 339760025.9 585174197.9 540000612 260719062.7 155106276.8 400488980.8 684406177.8 346040900.6 659584900 458682535.4 522122234.5 144207346.8 405599586.5 602900142.9 316555078.3 651125062.6 698148351.8 366611841.2 359991440.1 337360551.3 571480339.1 750882170.4 424777220.1 639849959.3 737373840.3 848247269.6 275984985.4 229950886.7 237694019.9 223527649.6 738082484.7 493586074.7 582302661.9 651493003.1 283973100.3 271285305.3 637688699.5 643503642.7 607650305.8 434553075.4 407054422 453512656.6 338084771.2 588349816.1 458195646.9 565546520 305570953.9 189791915.7 542854051 252649961.6 489310676.7 341394845.3 232305846.9 142954686.6 568098005.3 265290485.4 459377433.6 458073898 416844373.9 574033218.5 277733247 296535259.7 521158695.2 321170135 132.076_58.9 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 132.076 58.9 2;2 132.0808_46 11326532.3 13732032.1 14422640.5 14404006.5 21985847.4 21273949.8 23063134.2 23344193.3 21077804.9 15118528.1 21067891.5 17588547 22542048.1 24431143.9 24038280.2 19172625.3 18556544.9 29697732.6 25544506.7 25346613.8 14276794 21354752.8 19962277.1 21327597.5 21644519.5 18077949.2 14001987.3 19374908.2 24042887 21095337 23360940.6 25038820.9 20072067.4 12958676 36444537.1 16837508.7 24651381.5 18790978.9 28650688.2 26252686.8 16861751.4 19372071.6 21293301 23114647 18026361.9 23470688.9 23127672.4 22305145.9 11795150.7 13014142.9 15427903.5 13457318.9 15809700.1 15670610.7 23123862.4 21059492.1 19352207.7 21502478.7 20328337.9 23231567 33081597.1 30100149.2 19746394.1 23461479.4 30572165.9 24391622.1 22564995.6 18112719.4 21010778.2 25550769.9 30806971.3 18196562.8 15689029.1 20760636.4 14895912.3 13740618.1 16573587.4 17445941.8 18539772.7 23013553.4 16193737.4 22653016.2 20840280.7 14285055.8 21745327.1 25140955.1 19837008.5 16306413.6 25998510.5 20652319.1 27326576.6 16232860.4 26281978.8 19305902.2 18803870 17659783.5 20656481.7 12663432.2 13435241.5 15170049.9 14751143.8 13428588 12362201.8 19168538.4 15151739.7 15435380.6 30915037.2 20340808.6 22793277.7 24610876.4 23110737.9 19498676.7 23732560.9 22375327.6 22053126.1 19812951.2 23313763.7 21351211.9 19676479.7 17970930.6 21985135.3 26593638.4 26683256.6 14413911.4 25862859.8 18894282.9 23337752.7 24649072 20045941.8 21844324.2 24101885.8 18201151 30053204 27605909.9 20118381.1 14620158.9 27131517.6 1934857.9 18870130 23993996.9 24107833.9 22003495 22896623.3 21453756 22301091.4 20611276.7 17506016.2 16856515.6 19792975.9 14282045.8 16754763.4 8270740.1 17586949.7 19915742.8 15890659.1 22663783.6 18012887.4 19727047.1 18366810.4 23262812.9 27938698.5 27418914 20899564.2 17179422.4 32954207.6 25462247.8 13339870.7 21879154.1 26150469 18514230.4 17404647.5 21933485.3 23959764.6 16821295.5 9805008.1 23035928.9 20857827.5 24329882.7 20729872.3 23529355.8 24004684.4 21461003 20988999.9 18900155.7 28200963.5 20931349.3 23875005.7 24701372.5 22071733.1 26485824.6 21872779.3 19011334.6 22258907.2 34455805.1 21412668.6 19238750.5 20058262.1 17277045.5 13783953.7 17304478.1 14727329.9 14000427.1 24597039.5 18581345.3 23529303.5 27449438.3 18560705.4 21282125.8 19764039.3 14547029.5 25796487.3 25406654.1 28222995.1 27454107.2 25430148.9 23038355.2 19566096.7 16254214.7 18599726.1 21822816.6 20755837.1 18711113.5 14857859.7 15013673.2 19731439.3 27560883.3 22625093.4 24305060.9 17020957.8 22127870.5 16177038.8 19563631.6 19782803.2 18236347.6 5448292.1 23816792.1 26130555.8 28088569.9 16754245.3 22286614.7 24142052.3 29759931.9 21676387.3 14059966.1 13078455.9 16819484.8 16349246.2 132.0808_46 C02596;C08313 Tolylacetonitrile;o-Tolylacetonitrile;o-Methylbenzyl cyanide;2-Methylbezeneacetonitrile;Skatole;3-Methylindole M+H;M+H Multiple NA;InChIKey=ZFRKQXVRDFCRJG-UHFFFAOYSA-N 132.0808 46 3;3 132.0862_85.7 21446073.6 9480467 15009299.3 11718148.8 20897545.1 11499814.3 11140054 10572542.9 10687333.4 12968234.3 10630346.6 10395861.3 12863833.3 10811776.5 10604499.4 10401754.9 12251208.5 11123276.7 9444804.8 13393889.3 11632490.2 10947597.5 11532671.7 13509086.8 11645828.2 18041769.1 9657548.2 11900897 23063675.6 15486621.3 12096621.1 12592869.2 8727398 11102157.1 13051948.1 10278624.9 9173101.7 11142316.5 9120126.6 12356400.3 14274336.3 9991439.2 12151771.6 23243640.9 19798784.4 23121538 26673178.6 21378498 9213460 8742366.2 26181268.8 26235423.9 18133590.7 17354502.2 11184603 13184076.6 11585815.2 13369143.5 17881954.8 15285332 12729183.4 19210551.1 17056480.2 11946584.9 16157973.3 20416128.6 15303344.7 15238249.1 23146163.5 18995330.5 11328521.5 13069057.3 13745293.9 18473599.3 16696654 16469339.9 13194031.6 23375746.6 13527699.5 19373413.8 14797879.3 25755457.6 27451334.7 13819775.2 12792700.8 11616789.5 10087287.7 12586888 13612815.3 7977310.9 11422876.5 9183284.8 8089259.6 10436354.4 12637450.4 11719043 11299012.2 7268327 8559873.5 13916150.1 14082767.4 8976182.7 9064791.9 9808705.2 17565726.8 14509202.9 16841392.1 14651738.3 14545221.8 20503003.8 17897495.4 16563568 17603407.1 16254935 20002103.2 14060775.6 11113057.9 10046593.9 10589296.6 10170853.8 10537093.3 12328045.5 9849088.3 8556277.3 13755219.3 10971046 21296235.3 11332688.4 9546208.2 13441366.7 11413667.2 10462423.1 12184550.6 14296663.5 10753947.5 6164437.2 8589256.8 0 8800587.1 23881094.3 14305660.7 10395787.1 14731023.1 11442665.6 11533845.7 15475837.9 15157926.2 14302418.5 34009686.1 17466845.9 21804004.1 2056994.2 7166539.4 6689506 15468908.5 3332149.1 15441558.3 10415812.9 10200770.4 15756702.2 12875756.9 15387272.4 11947778.7 9085490.9 7113218.8 18170200.4 13671913.1 13994108.7 7201486.9 13885093.5 16467987 14440394.5 11338582.5 17440555.5 3206116.2 12434343.7 19943085.6 16935782.3 13489190.2 24070173 18516847.3 14127020.6 10816345.8 14912873 16368317.8 14715646.5 15556321.8 11518151.5 22534280.8 16941240.4 14726684.8 17711785.3 15439041.6 13190495 11111482.1 13911507.5 18925443.8 9660493 13136916.5 13242821.6 8120919.3 7714659 15997924.4 11016308 16856749.9 15241451.5 17666190.5 18166055.7 15721165.8 19494112 20054757 16752565.6 16950191.4 20660484.4 19419983.5 20601351.9 16533982.8 16857015 13992350.4 14543954.7 18287270.8 18371993.5 12111437.2 18566549.3 20679310.3 19542551.4 16033699.8 17010432.3 14166938.9 15466986 12132096.8 11343185.6 9496539.8 10820203.2 0 10319327 9177121.2 11700195.3 8303076.3 10031963.2 9706732 8291886.7 9336711.6 3810882.7 3932731.4 7101796.9 10017192.4 132.0862_85.7 C18132 3-Hydroxy-geranylhydroquinone M+2H Unique NA 132.0862 85.7 4 132.0922_51.2 33384764 38033232.8 14439816.4 13155952.4 26401651.7 31572750.9 27391163.5 25569195 36144440.3 44011099.8 28159269.6 23777252.2 22861206.2 24969980.6 22904218 20039590.8 19895533.6 35597666.9 33042697.5 30211507.4 33721082.1 26614010.1 19335052.1 16162224.4 27566893.9 21351265.6 16702893.9 20088148 35674741.7 31796599.9 28361471 36637309.3 31811267.5 26807200.9 48206413.2 18715178.6 25048181.1 21055797.2 31776743.1 30259065.2 17092799.5 31831103.2 28121025.9 24595411.4 33478387.2 35661136.2 25815258.9 26333629.5 23967636.3 20881511.5 30609129.7 33909905.2 22974730 22959830 22498873.6 21866689.2 28350247.9 26208980.3 17227086.9 33909847.5 34008820.3 45506148.5 24496005.2 25294520 32021820.3 40786791.9 27238405.3 20273559.4 23657235.5 27096978.8 46432340.6 21127141 22234902.7 24279828.1 27423812.4 24934521.8 23754338.9 42341631.9 27626734.3 35848395.4 25546156.6 39253099.7 41349783.9 23739504.3 31759592.6 29530887.6 32421955.7 28680781.3 29849742 17144370.2 23900916 15077962.7 24629181.4 18647994.4 26448111.6 25128324.9 28991195.5 20147399.7 24194596.1 26614996 28669291.3 23469382.3 22748436 24153363.3 28668842.7 23331784.6 28037866.3 30588773.3 21973248.2 42639850.2 36900008.3 34959772.8 31112914.1 29448630.4 26014162.4 26001105.3 23024661.1 27438006.7 24816274.9 24744851.7 23104987.1 27764230.1 33475628.7 24585211.3 37272561.2 34177332.6 17324287.4 22662093.9 18067318.5 30336787.4 21805008.8 23567769.3 27053844.9 37093151.4 21908533 20726801.8 24937912.1 6313184.7 19641481 19218066 37126698.9 26026585.7 23881804.7 23534066 28442055.1 33653507.4 33785272.4 39010488.2 52432909.6 37742962.7 36576682.9 11432261 35192196 31631164.2 24695791.8 21192006.7 19392210.1 19560756.8 19951362.1 25274044.1 27277905.9 31907860.8 18693931.8 29578173 36865856.4 37841286 20085604.4 16614270.2 25405783.1 17955630.8 19256888.6 24543362.7 39706005.4 39745471.3 17427300.6 23640733.6 19868821.8 34957255.3 41923085.2 30443070.5 32432114.1 28719783 22839981.1 28493795.7 29807785.1 35107183.4 27768643 27610031.5 42674488.4 32829560.7 29075815.8 40275994.3 27596939.4 33484369.9 33380885.4 29481393 27529687.2 24360526.9 28032446.8 33243809 18790700.5 27264136.1 31611140.7 31177876.4 31926196.4 36162764.6 43674189.1 36004839.9 28522518 22949990.8 19158629.2 23059050.5 34496844 32994778.3 36988227.4 20939646.9 29078380.4 21113914.9 23480613.6 38062358.7 27469753.1 38952741.4 25093522.5 26110612.8 28573494.5 40545801.3 35333577.7 38299541.6 24200390.5 33913924.7 24718609 15381282.4 19888094.5 20952487.6 10760402 19805708.8 18382955.2 40908250.4 25941107.6 28616215.8 34708096 27574097.3 21389737.9 21799850.1 21061758.3 28541271.3 20164903.4 132.0922_51.2 C09375;C10142;C10754;C10848;C11381 (-)-Carnegine;Carnegine;Dioscorine;Argyrolobine;Tropacocaine;Benzoyltropein;Benzoyltropine M+ACN+2H;M+ACN+2H;M+2H;M+H+NH4;M+H+NH4 Multiple NA;InChIKey=YBQKKTNDAXVYGX-UHFFFAOYNA-N;NA;NA;NA 132.0922 51.2 4;4;4;4;4 132.1019_44.9 9306443324 9565644886 6660689167 6629257861 9495639233 9769936034 7566774171 10413002257 9302642738 12522733952 8805544667 8779355620 8571253398 9854512743 7826008771 6744398239 7818235828 11657765424 10510490579 8714118513 9569952749 10733872320 6587409422 7073415357 6986333841 6679616426 6485473898 9620349888 11667626610 9238119954 10382020178 11257987150 7594716374 7775733827 14809012853 6448694455 7828315129 6327936150 10036339318 10697086484 4465708568 9681391095 8475170172 7505216018 11517560269 9944844156 7781092536 8023265703 6029386303 6075631471 9554349357 10407979945 8693270492 8632260094 10305592739 7875665138 8314587011 9084484440 7641625804 11165897424 12772828269 15841610727 8254425522 9730434800 12497413238 11438461112 8742774285 8449846582 8685638323 9045403641 14652401044 8030854672 8186704812 7351571847 7855719929 7928407471 7204918183 9838923598 7818268938 8881697941 6988360982 8515693848 11742282852 6962958140 9029948019 8339742373 8432513514 7654049578 10832128177 6191366485 7916910008 6393355803 7118279615 5976275691 8311679242 7217029324 8684635089 6677663575 6643549502 8978520356 9830293097 7415052331 7130635969 6710909386 7842797495 6680593139 10260555829 9369859846 6825093831 12161623057 9680195250 10828684783 10427008290 8616161126 9618129631 7754513450 7540601548 9214389421 8466734289 6502038518 7729879003 11985289496 8752493773 7343330226 10412611505 8857416415 9499560960 8198795603 7004128244 9700343846 7227473490 8961331891 10390578925 12601514021 7097982279 7092078301 8570039424 2239642069 6423431788 5711263851 9517487746 8955086434 8491557406 6512321741 9291929125 11620702614 10509458238 10461870518 13516471961 9692864667 9660817502 3336578615 10059371721 8886958060 7107540188 7827450572 6147406196 8480988433 7955013609 9079521839 9339038971 10378740531 6889577296 7557524846 12642587590 13268001918 6725813880 7366076531 9958028168 6028500776 6980147676 8639879616 10001864890 9279335003 4642421480 7020940394 8505929488 9590848144 12116445173 9950201921 10992484821 9373903425 7169166274 7445005730 10896904047 10595159624 10469056334 8141771690 11120012750 9885806258 8255564574 10007582357 10907433303 11874396109 10187849058 8361391004 9440085233 5634859782 9268836576 10694786511 7542677909 7157691241 9889808571 8461495406 10983253463 10440640001 11577319269 11191740686 8803117590 7863504691 7256852209 7580167399 9678150173 9877810914 11992907345 8051560636 10022767064 8197152961 7535410541 11194370129 7894642609 11898625332 8022798877 7906077032 8616994168 13849727854 9762062682 10311809779 6626319407 8942156523 8825440251 8472502242 6707326524 6662840181 3150565738 6809546108 5268671271 11524601220 7718265903 9703454499 10051348958 9998714296 6542648969 6656327387 6387817711 9049348821 7119448989 132.1019_44.9 C16434;C16434;C16434;C16434;C16434;C16434;C16434;C16434;C16434;C16434;C16434 Leucine;6-Aminohexanoate;6-Aminohexanoic acid;Epsilcapramine;6-Aminocaproic acid;D-Leucine;D-2-Amino-4-methylvaleric acid;D-Isoleucine;(2R3R)-2-Amino-3-methylvaleric acid;beta-Alaninebetaine;beta-Alanine betaine;Propiobetaine;Trimethylalanine;(3R)-beta-Leucine;(3R)-3-Amino-4-methylpentanoic acid;(3R)-3-Amino-4-methylvaleric acid;Isoleucine;NN-Diethylglycine;L-Isoleucine;2-Amino-3-methylvaleric acid;L-Norleucine;L-Aminohexanoic acid;L-Aminohexanoate;L-2-Aminohexanoic acid;L-2-Aminohexanoate;(S)-2-Aminohexanoic acid;L-Leucine;2-Amino-4-methylvaleric acid;(2S)-alpha-2-Amino-4-methylvaleric acid;(2S)-alpha-Leucine M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=AGPKZVBTJJNPAG-UHFFFAOYNA-N;InChIKey=AGPKZVBTJJNPAG-UHFFFAOYNA-N;InChIKey=AGPKZVBTJJNPAG-UHFFFAOYNA-N;InChIKey=AGPKZVBTJJNPAG-UHFFFAOYNA-N;InChIKey=AGPKZVBTJJNPAG-UHFFFAOYNA-N;InChIKey=AGPKZVBTJJNPAG-UHFFFAOYNA-N;InChIKey=AGPKZVBTJJNPAG-UHFFFAOYNA-N;InChIKey=AGPKZVBTJJNPAG-UHFFFAOYNA-N;InChIKey=AGPKZVBTJJNPAG-UHFFFAOYNA-N;InChIKey=AGPKZVBTJJNPAG-UHFFFAOYNA-N;InChIKey=AGPKZVBTJJNPAG-UHFFFAOYNA-N 132.1019 44.9 1;1;1;1;1;1;1;1;1;1;1 132.1116_45.2 20453281.6 17730676.7 25586064.1 19665919.6 44118601.5 27003042.4 22987175.9 39115947 0 22830640.9 29681276.4 30886436.6 34760026.1 28645523.5 29563875.9 18526875.4 16550742.1 34043912.1 34661224.3 22572717.2 35838042.6 26737484.9 23597100 30760477.4 14047712.4 23976887.4 20331370.5 25464217.6 24359442 19900608.7 35332258.5 20917439.7 15339880.5 15919249.6 36019046.7 20016080 24648996.2 18999148.6 30666677.4 29154242 12632933.1 29919369.6 29872600.3 24572383.8 41203508.6 21522909.3 24087975.4 23654337.4 14020276.6 20695728.9 20652409.8 26219062 19963861.3 23565463.5 27125899.2 18239020.7 21990042.4 23756534 21588641.2 32165427.3 35733850.7 52546065.2 16845908 32126371 41960771.3 28611203.3 25593031.9 24270799.7 23605702 27361855.8 39018697.1 28272364.8 22482063.1 26159922 27180610 29256981.2 19648335.3 35092657.5 23821627.2 28164469.1 18502196 24383384.4 40229617.3 17630725.8 26435621.4 20013341.9 22526833 23054613.8 37931504.8 14036980.2 19678462.3 21465913.8 20076707 17746770.3 27164164.4 24648242.5 22719866.4 22176678.5 17513023.4 24954761.9 26983939.6 23974065.7 23455840.2 20358175.1 26169133 23464451.2 33199756.4 26171478.2 21551021.7 33917214.3 27843684.5 30127312 28069736.3 20659596.6 32280085.6 20507037.8 25816625 20248438.4 29699974 12283245 27170801.8 35321007.8 19694742.2 16863923.3 27455397.5 17114953.9 53575578.2 25746934.8 21861910.7 32907348.6 22482445.5 30763842.7 34810851.9 41140123.6 21678732.6 24841813.8 22686140.5 9396408.7 14585420.5 18765625 18755446.1 19682515.5 22696412.6 14584296.2 31596502.8 28591246.5 30387955.4 20104566.8 24580209 23408027.9 11762144.1 9728152.9 26837428.1 19057293.1 13347593.5 18428194 15045765.2 23695344.1 26610311.2 28759150.7 34280643.9 28205121.6 23666643.8 21438625.2 43983964.1 30390160.1 19813274.3 23669049.5 24450436.6 18897111.6 21087622.9 24870741.7 20606978.5 19019149.1 15571092.2 14565654.6 24276963.3 31843102 30267386.3 34297222.2 36069241.8 27016393.6 23386620.8 23790033.2 32920938.2 34796761.9 31578341 21731036.2 28325243.5 27861639.3 29698845.7 34589984.3 33679993 45354658.9 33203541.3 25355944 30592192.5 25207132 29899841.7 27274032.9 23531820.7 15696926.2 16350038 19297615.9 40179419 32854924.2 30411110.7 44257760.5 24911619 20461820.9 26939634.2 31193556.9 22688314.5 30246642.9 36681825.7 31915561 31926306.7 25796272.5 21932188.4 38452229 24585722.8 39475908.3 21261267.3 26051272.3 24983900.2 32038270.5 29284114.5 26195266.9 19055538.9 17563196.9 34428002.8 34421975.1 22969248.1 18391302 0 22654299.9 10832439.2 22885310.4 20466549.3 25768636.1 23229638.9 34049408.3 18780377.4 17156651.3 14686664.9 21739537.3 19135906.1 132.1116_45.2 - - - - - 132.1116 45.2 4 132.1201_45.2 3481966.5 0 0 3106827.9 3609830.9 0 3743144.2 4580818.9 5853694.9 5703648.7 0 0 0 0 0 2874207.7 2783774.9 0 0 0 0 4593471.6 2931630.1 3243922.1 0 2093442.3 3672179.4 2380924.8 0 0 5571385.9 0 0 0 0 1351577.9 0 2470314.6 0 3119636.7 1872063.3 3558337.3 3970028.2 5672652.4 5607854.3 4541970.4 3708852.6 0 2003145.2 0 3547894.3 3934806.2 0 0 0 0 3571399.8 3560136.5 0 0 0 7142984.6 4207119 4372322.7 4970505.7 5118568.1 0 2968018 0 0 6604647.1 2495878.3 3493809.3 2887339.8 0 0 0 0 2585935.1 3375631.6 1654779.2 0 4476398.6 3128649.1 0 3844395.2 4094720.9 2153156.9 0 2781722.5 0 0 0 1900178.5 0 3275025.5 2943195.9 3312158.3 0 0 0 0 2421754.6 0 0 1711554.2 0 3813523.2 0 0 4930824.2 3913328.4 5939613.2 0 0 0 0 3782592.4 3535517.6 0 2468104 5898681.3 0 0 4983030.8 0 2689767.6 0 0 3193007.8 4249959.9 0 0 4664885.4 2611567.2 2369663 0 0 0 0 0 2554869.8 0 0 4363292.3 3789229.5 3221362.6 0 0 0 3632330.6 1572612.1 4512113.2 2877630.1 1284356.8 2746639.1 0 0 0 3654156.2 0 0 0 3251028.1 0 0 0 2506822.4 0 2184396.7 0 0 4477251.4 4527335.8 0 4519072.5 0 3913164.6 4169459.5 4745397.8 3802861.6 3090538.1 0 2384861 3101296.8 3274486 0 5802166.7 5247289.1 0 2821245.2 0 5870871.8 5660741.1 0 0 2524875.5 0 1905721.3 0 0 2308869.5 3306536.3 2214488.3 0 0 7024943.8 3695759.6 0 6386316.4 0 2910873.4 5209686.4 3453541.8 0 3771561.1 3295631.3 0 0 3566864.5 2257896.2 3425235.6 0 0 0 4635446.5 3135094.6 4934498.5 3823053.9 4115314.1 3200410.6 2475494.4 0 0 0 6005506.6 0 3130751.4 0 0 1408495.6 3780926 2807335.7 0 0 0 0 132.1201_45.2 - - - - - 132.1201 45.2 4 132.1297_44.7 41243811.8 40790139.6 28657232.2 29580286.2 42876173.5 44395268.1 33816878.5 45491458.4 40323272.1 52497769.5 37233347.3 38371812.3 37086606.9 40516923.6 32331201.1 25909396.2 30593667.7 44992040.3 41021635.5 34314115.8 38593198.1 41196262 24744002.8 27968108.6 26163183.9 26131135.5 24035616 35232052.9 42837406.4 32118788.6 36390605.3 40322434.2 25701547.2 27677371.4 53138463 21614613.5 27781990.8 21747819.7 36422957 40482917.6 14576144.2 36677908.7 32005191.3 27832932.8 45912664 40171430.4 30327457.8 30275589 22012612.8 21964433.1 32774218.2 39514167.4 32725328.5 33305299.9 40401580.5 29210572.8 30948807.5 34547958.3 28231733.2 44373255.6 49466698.4 64377151.7 30629030.1 37344558.2 50484358.1 44126843.7 32136184.8 32241281.1 31871336.6 33046006 56988060.5 30843937.6 32133481.5 27150848 29520067.5 29755346.6 26563148 37999508.5 30712456.3 34668188.2 25338213.3 32075046 46499508.2 25739117 34462743.1 31268986.7 31597827.9 28648130.5 42881635.7 22424767.8 30117575.2 23254655 26852805.4 22002457.5 33944345.3 29519979.3 36212001.4 27539423.4 26628185.2 37564505.8 37399881.8 29260649.2 29192419.5 27691107.9 32801251.2 27721457.2 43313235.2 40884737 30341182.3 53653706.6 42234418.2 46654259.5 43781536.4 35173488 39863587.7 32139215.1 30459051.8 38123929.8 33966776.2 25386417.4 28886239 45580705.5 32661551.3 29346768.4 40558165.4 33082337 50435401.2 31304361.8 26407553.1 36132501.5 27912776.4 34039323.2 38244397.9 44738709.9 25097981.2 24273378.5 29382396.8 9118940.1 22933807.9 21724872.7 37786368.5 34945452.1 32831604.2 25744086.7 36207125.8 45588525.1 41413590 41464325.1 54048501.6 38374589 38422377.8 11203770.8 39842270.8 35036116.3 26140612.7 29741897 22515224.1 34419032.5 32011455.5 35757255.4 37416389.9 42009409.2 26030094.8 28878796.5 51447348.5 54194514.6 25463779.1 28149482.5 39414271.5 21810055.1 26951354.4 34311062 39727849.4 37672734.6 16692136.8 24748359.4 33938214 38211454 49094609 39605348.3 43169621.6 36311054.2 26780132.7 28003529 41635618.7 40992424.3 40558873.9 31276976.5 45640494.7 39302631.2 31533504.5 41865538 41455349.6 48377043.6 40315067.5 32656529.3 37976213.4 35942157.6 35596806.3 43381844 31100225.5 28956037.9 40353546.5 33628687.3 44980715.9 42629943.4 48260916.3 46768682.1 36762110 32625073.7 29594604.7 30855917.3 37976921.1 40006489.2 49252687.5 35285861.6 44720944.5 36374985.4 33592996.5 51418918.2 35374059.1 48856425.2 32837016.6 31119711.9 33605701.4 54199174.9 34398442 37309768.8 24254292.7 31378188.6 31781450.2 28614701.3 23435683.8 22762000.2 0 22919445.3 17649813.4 38841643.9 25627674.1 33536643.8 34001689.9 34406773.9 22484957.6 23304122 21933879.7 30344080.1 24684616.2 132.1297_44.7 - - - - - 132.1297 44.7 4 132.5088_45.1 2916019 3371274 2207352.5 2216238 3365110.4 3272410.1 2763479.3 4010379.4 4213470.5 4467458.5 2932411.8 2939335.1 2767339 2485464.1 2226055.2 1876396.7 2381594.6 2926770.7 3058158.9 2811042.7 3001071.8 3511791.5 2127190.3 2447481.8 1894429 1995274 1953833.7 2979188.9 3330935.7 3210637.7 3245195.4 3177957 2056723 2593078.7 5305500.6 2718822.5 4165461.6 2982573.2 3872337.5 4593428.2 2458944.2 3705068.1 3715933.8 3176923.2 4981378.6 4225478.2 2894689 2726152.5 2028528.2 1947748.9 2585565.4 3531434.4 3027015.8 2827802.4 3342527.3 2406520.1 2811630.7 3338722.8 2402302 3775082.5 4443436.3 5575282.8 3029345.9 3319966.2 4717721.2 3575592.2 2608757.1 3250857.1 2894926.1 3248641.2 5173230.5 2642402.5 3241841.6 2285848.6 2549722.6 2690972.5 2419643.9 3262781.9 2488271.2 3288027.4 1912059.2 2657126.2 3997896.2 2439338.2 3193955.4 2879471.1 3574429.3 2511334.4 3912679.5 1655471.5 2513402.1 2409313.2 1932273.7 1807477.8 2797325 1967802 2803543.3 2396926.4 2203359.5 3349867.1 3246891.8 2628874.8 2340228.5 2017109.2 3020223.8 2153230.5 3888646.3 3196186.8 1500459.8 4023820 3898107.2 3913345.4 3876892.5 3081336.2 3636569.6 2598646.8 2022718.1 2724340.5 2756680 1896367.6 2164595.4 3968431.7 3074152.4 2237148.8 3520325.9 3396249.5 4074062.1 2615833.3 1740319.6 3342095.3 2134189.7 2884208.9 3430238.5 4314931.6 2200977 1959155.9 3160644.7 0 2036415.1 1383700.8 3218928.9 2766081.5 2804225.1 1700463.5 3185805 3946182.1 3525248.6 3744115 4320195.5 2942530.5 2889053.3 1116163.1 3031705.4 2727340.4 2295566.1 2440008 2387730.2 2585113.5 2371484.4 2592223.5 3032912 3135364.7 1995149.1 2378365.4 3527616.1 3652596.7 1912780.7 2335291.9 2933507.4 1519314.3 2589780.1 3109774.4 3388291.3 2634803.9 1557527 2888629.6 3790817.2 4319551.3 4465269.2 4023378.1 4577551.1 3284558.6 3171305.1 2906951.9 4250643 3784148.7 3974874.8 3377334.5 4585712.2 4142817.1 3480747.6 3918116.5 4258011.1 4552109.9 3183297.7 2588238.4 2842436.7 3188219.4 2965503.4 3675627.9 2259651.8 2120960 3499591.5 2779494.4 4046661.4 3539363.5 3651859.1 3632286.5 3014666.3 2575400.5 2651841.8 2395948.4 4897390.6 3471835.8 4404460.8 2623437.3 3078519.4 3272265.3 2337212.7 4482874.9 2687133.1 3890738.4 2332843.1 2578563.2 2393814 4898490 2903937.2 3935961.3 1824387.7 3010384.7 2912473.1 3189189.4 2109823.2 1667523.8 0 1945452.4 1699727.3 3914031.5 3141614.6 3419770.6 2905532.5 3518414.5 2341005 2346726.9 1823593.2 2875661.5 2399887.2 132.5088_45.1 C14228 Parathion-methyl;Methyl parathion;Methylparathion M+2H Unique NA 132.5088 45.1 4 132.5313_195.2 31587156.5 10413111.6 7656165 4416537.3 5284922.3 9710774.2 8159117.7 10470206.3 12705263.7 14100406.8 13797571.5 7111352.4 5039288.4 8488471.6 9985446.2 8658896.9 6809269.6 5915561.7 7610045.4 7585744.2 11243185.7 12758602.2 5700757.1 6162256 7491730.7 4759272.3 5668262.9 5595316.2 11369941.8 5308055.2 6969527.7 0 4441709.4 7429230.7 9379264.3 7096515.3 5053897.9 8342419.4 10806173.3 14729491.2 8941447.7 5428343.3 9009738.5 10135661.8 11983494.3 6783430.8 4109012.1 13358512.7 6629422.8 7267826.4 4477641.9 5159798.4 8824743.7 0 6618994.3 6130253.3 9366370 1821599.2 6218038.9 10680976 10565363.7 15458803.2 9672944.4 8394295.4 5362979.5 5377462.6 12670960.4 17653420.8 6888489.5 12932854 15506615.9 9641872 6496036.6 7453448.8 5593799.6 5361297.5 8873813.7 4022636.4 11833752.4 18102914.6 10338840.5 4181142.1 12800879.9 12288096.2 6397130.5 9035692.4 3030157 10269480.8 4082005.3 10492813.9 15508560.7 7779016.4 4193404.9 8250649.9 6411007.3 7076746.6 11703716.2 2350775.9 2095119 833998.2 5396653.4 11022439.8 5094458.8 5328399.1 7249113.7 6869327.6 8454289.8 9520378.1 5276416.6 18772652.2 6160288.1 7939241.7 14255848.8 9467466.6 3600482.2 8255052.9 11160052.6 3648067.5 9574029.5 10192564.5 6556400 3583597.1 13356726.7 0 3498446.3 12113723.8 7901178 7213355.8 13245137.8 12938426 5108542.6 10696630.8 10051590.6 8101590.7 9000460.7 6851659.7 5016949.5 5901432 7622888 17872280.4 10026592.3 4568658.5 9839344.8 11136156.5 5811063.8 13839786.2 14199462.5 3998526.3 1188315 5296935.7 8989010.6 11293191.7 17267984 7601138.1 8787987.7 5660624.4 13841615.5 7334922.9 10794463.8 0 6298600.7 6875974.7 17281237.9 19773032.9 7987584.5 15113359.1 15414930.6 0 8431729.9 8110683.2 7836661.7 5996740.1 7020209.6 5166523.4 3558634.7 5720335.4 5812853.6 9627057 13311157.4 3904372.5 9675109 3850119.3 5606930.1 12561866.2 4705349.6 5642522.9 18042845.5 12508544 6686655.5 11455183.5 3591442.8 7531370 7230590.6 10354530 3719951.2 4050616.7 2623672.2 8887267.4 3440387.3 8108443 4651744.7 4224767.1 5306681 19626680.2 7054713.4 6495579.7 14067314 15013426.4 11504623.4 7510864.1 7629618.5 4999763.3 15182952.9 6476258.4 7722782.8 7742135.9 5247607.1 5734462.7 7963799.7 7991615.5 5214601.2 5004614.5 2487802 3372229.1 5317808.8 5368543.5 9160634.7 10597702.3 7123618.8 8546841 10621653.4 7375955.6 6425867.2 20384329.9 13672945.8 11710249.4 2741081.5 7705669.1 8235037.2 5560088.8 5440191.8 11247305.4 9904785.1 0 4399237.4 2822244.6 14481072.1 132.5313_195.2 C06862 Busulfan M+H+NH4 Unique InChIKey=COVZYZSDYWQREU-UHFFFAOYSA-N 132.5313 195.2 4 132.984_145.2 1958734 1874022.3 664386.2 945324.3 2892461.4 5631095.2 3938975.6 1108552.7 2985758.7 3076473.9 2621199.4 1611346.3 2943347.8 4041384.4 1976811 3748445.1 3647279.9 4022671.2 2183019.8 2689948 2501360.7 4012426.2 4993080.5 2925424.1 4554042 258634.2 520745.3 2986129.6 2693356 4076888.7 2218052.7 6357687.4 2939341.4 2763578.5 6919751.8 3053585.1 2881799.7 2477460.4 2508780.9 2290212.8 3077223.1 4915659.3 4388847.7 2618833.6 2000889.6 2724074.4 1816444.8 3281343.7 1514176.8 1053460.7 0 0 0 0 2704391.3 5319050 2698631 797152.3 6768882.4 1968859 1521462.4 2773906.2 3188756.3 2485059.3 2282090.4 3346117.5 3082973.2 2448535.9 4527439.4 1900432.9 3832921.7 3867410.8 1791873.7 1398015.8 0 0 2044196.8 1568346.4 3311887.4 625490 2599185.9 1269248.3 2798906.1 2574557.8 2152618.2 1586770.8 1540263.6 3647977.6 3136081.7 3431672.3 5910124.9 4226189.3 2672011.8 5394742.4 3376816.6 1894955.5 1520117.3 0 0 0 0 0 6362934.3 1820303.7 3887494.3 676650.8 2925093.8 2174391.2 5098460.8 4177998 2200461.2 1366517.2 78630.4 3042676.1 6493158.6 1676123 4656535.4 3366236.4 2654791 1137711.1 5309944.2 3729760.4 3903670.7 1596204.9 3443552.7 2921785.2 1931352.9 2186288.4 3051943.1 2236792.6 1819844.3 2430061.5 1559321.5 2388747.4 2113087.4 3272879.1 1425323.2 0 2695784.5 2991544.5 2348529.4 2917614.8 2349724.9 2673785.5 2752675.3 2275733 0 0 0 5182715.7 2978570.8 1906486.2 1674529 2848000.6 963778.4 7556858.9 4613216.5 2217646.9 2781355.4 5348339 2574702 4758177.6 5000995.5 2595463.5 3721949.4 3923934.1 3471233.4 2075785.8 2416011.9 4528971.3 2821887.1 1576367.3 2471049 2757149.6 1696947.1 2278826.1 2914439.4 1755201.7 2308890.8 5306012.6 2666173 1216922.2 1908969.8 3065321.4 2311358.4 2501089.4 1621633.9 3192339.1 1495593.4 2713972 2625587.4 2035811.9 670934.1 1827229.1 3788543.4 4044624.3 1329958.1 1046951.8 1020362.3 0 0 2070617.9 1905287.4 5318496.3 2389345.8 3131345 3925947.7 1783121.7 2463693.3 4776122.7 2442636.7 5176552.4 3450623.4 1704052.6 2309108 3034322.7 2838296.4 2515025.2 2764869 2734902.9 1280637 6319542.2 0 0 1700747.6 2027521.8 6884650.4 1731992.9 2411004 1250660.3 1574056.5 2628966.6 1786881.7 1782958.4 0 2780229.8 3357031.5 1153006.9 1980201.5 4566342.7 2225752.7 4006690.3 1754981.6 1240779.8 0 0 2306855.9 132.984_145.2 - - - - - 132.984 145.2 4 132.9873_20.3 91995.4 78244.8 71752.1 79741.6 88012.5 45702.7 1428872 3292558.8 74564 38796.2 21169 0 4265579.4 977356.1 3242971 926225.6 3930349.7 66856.6 42911.7 1498746.5 2638203.8 36543 1247196.6 0 30176.2 30823.1 26820.4 61930.5 0 0 640182.9 5504741.7 55310.3 715058.7 31184 19054.5 0 0 758.4 105630.3 219300.4 55224.7 626248.7 48220.9 54934.9 46626.3 589368.6 54223 73958.7 86889 62012.1 89997 85004.7 64624.7 107367.6 130601.7 129661.5 111767.9 6091824 2963948.8 141531.7 117596.4 123833.1 125884.3 114237.3 119981.8 128189.9 2168441.8 1955625.9 3235679.2 108982.5 128638.1 123785.1 108229.4 58236.7 59412.6 2664723.6 156513.1 144895.2 138970.5 125991.8 2283915.7 134087.7 4710429.9 126708.8 139520.1 129138 143994 123440.1 145009.8 278954.6 153553.8 142611.9 129531.5 902810.5 139197.3 148897.9 119042.9 122822.4 132475.9 350238.2 354794.3 380008.7 1910184.7 312428.7 571313.2 409232 384471.4 373829.5 372988.1 394026.9 383741 387674.8 388700.2 0 337469.1 329690.4 343165.4 320834.5 363005 462470.1 353171.2 342206.9 340508.9 334914.5 336270.9 420586.1 353444.4 370088 358029.5 378331.8 365294 322659.9 343916 347687.8 0 355365.5 9153472.6 428304.9 361041.7 477263.1 372383.7 472532.6 383704.6 372811 382399.9 355647.2 379117.2 354043.3 507176.4 804016 403143.1 3475571.6 458851.9 380639.7 357610.9 715547.3 2773508.9 3600889.2 449763.4 385273.6 399967.3 345004.7 324546.5 317645.5 263370.9 335658.4 361552.8 247744.2 402002.2 2136461 352951.9 214469.5 113666.7 311128.1 358158.6 0 498475.1 419085.3 273601.9 260209.4 288545 805344.2 370163.3 380020.7 344846.5 276078.2 381149.6 317569.8 269409.4 278905.1 317577 463729.6 362266.7 357885.3 295145.3 240267.5 531082.9 325405.8 509489 589146.8 462453.6 590519.1 2870500.9 614004.4 506396.9 625531.8 669760.8 528661.4 564655.9 500648.9 532040.6 513484.8 499238.6 535619.7 538544.2 514751.3 519328 516894.9 533452.3 556353.9 490916.1 409005.6 497658.7 559864 617033.6 457355.1 383142.4 712812.7 612877.8 555974.9 492364.5 261184.9 509559.9 726643.8 499922.3 461508 559995.4 558594.6 508372.9 534178.9 725784.3 597582.7 562755.2 525241.7 605158.6 598013.6 132.9873_20.3 C00022;C00222;C12069;C20363 Pyruvate;Pyruvic acid;2-Oxopropanoate;2-Oxopropanoic acid;Pyroracemic acid;3-Oxopropanoate;Malonate semialdehyde;3-Hydroxypropenoate;Ethylene carbonate;13-Dioxolan-2-one M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=LCTONWCANYUPML-UHFFFAOYSA-N;InChIKey=OAKURXIZZOAYBC-UHFFFAOYSA-N;NA;NA 132.9873 20.3 4;4;4;4 133.0066_65.7 4406511 1796724.5 6178823.2 3682337.7 3988891.6 4234127.1 3865640.3 5944973.1 5934271 9339244.2 3866933.5 5572329.6 4411980.1 5137485.7 7560204.4 2398142.2 4369973.5 1638848.7 3821862.1 3800464.2 11823008.4 5367673 4001918.9 3636180.1 6670975 4182062.9 1746869.9 0 6634464.2 2958198.2 6943954.9 2301614.4 3593265.9 5968069.2 1325462.4 5155779.5 5451171.3 3783509.1 3550837.5 19166154.7 4376494.5 1565652.1 11324916 4820299.4 5993145.1 2100922.3 3337705.9 6379450.1 1641490 4673077.9 2474083.1 0 5725775 3294980.7 3228848.5 2807964.8 4509748.6 0 1418061.8 4506085.4 804128.5 0 3028565.6 5390218.9 2807731.2 2769765.7 2554572.8 3059439 8742638.1 4381343.6 3218534.9 0 2894243.7 4186223.2 0 0 5676661.2 7054455.2 6990511.9 2205588 3650545.7 850420 11140635.8 4315911.5 6400300.4 3395608.5 5486990.6 3810925.7 5578083.5 11189056.8 7048418 0 3424174.8 0 2120326.4 7737234.1 16222250.4 0 7987356.2 0 5107455.8 0 3867084.1 5990536.2 5599573.7 2540316.3 0 3881830.5 6157472.3 0 0 0 7518852.6 3086428.6 0 8181864.9 10686833.4 2223269.8 8339865.7 0 0 4799881.8 9325139.1 3623766.1 4786248.9 3808869.7 2245820.9 6427283 4239023.9 4400522.9 3585473.8 0 6425307.8 14044233.2 4873140.3 3169828.5 3765669.8 1654136.9 5661326.7 4978555.4 2047994.9 5460179.6 2985351.4 3571590.8 4822600.6 18254083.1 3051500.3 5200680.6 0 0 11671151.9 3385470.1 3037663.4 4495775.4 8690829.3 736923.7 863541.1 6309762.5 2699661.9 0 5665206.1 435420.1 3154261.6 4822037.3 5416656 5754109.1 2888960.6 5573356.8 6474764.4 1236887 7659492.6 3158874.6 4248761 719830.1 6904344.4 4905505.7 2405680.2 3323092.8 5930768 7273937.4 2340732.6 5191086.5 8525712.3 3592540.2 3857074.3 8324657.2 8608457.8 5650398.1 5989740.7 85520.6 7426229.7 6696692.5 4770220.9 6436190.9 10624850.9 5462443.5 4561018.7 2446595.2 2099656.3 13135238.3 5565393.4 6570642.7 5139216 1391423.7 7519445.4 2028762.8 1698031.7 0 2329411 15542518.5 0 0 1302832.7 6585548.5 6629601.8 4597933 6763686.6 2567565.2 0 8293002.4 4791910.9 0 0 4112194.2 1930720.2 5515277.2 7145483.2 3204802 977637 7159636.3 4211438.3 5047597 1858005.8 6442826.8 3878221.9 5551651.6 4746898.8 0 6011447.4 1018314.2 5951167.4 2664873.9 2384156.6 4673514.8 0 6979508.2 3239071.2 133.0066_65.7 C18904 Methylselenopyruvate;beta-Methylselenopyruvate M+2ACN+2H Unique NA 133.0066 65.7 4 133.0319_56.1 22455616.2 19086625.8 16322450.8 18984170.7 26624341.9 30803364.4 29470019.3 35680474.2 37815082.9 33378914.2 13666603.7 24943053.6 24969580.6 36491758.9 29116612.4 30282410.4 32413002.3 30584586.6 22620731 32379765.4 30496828.9 32872757.6 26481092.9 21420169.3 29382150.3 18007697.8 17780614.8 17297155.3 36244693.8 12116612.4 37397036.1 30849047.3 19431147.3 23602946.6 34535760.7 20807151.5 26877738 30307739.7 35963805.7 27451100.3 27796002.7 23530516 29704964.9 30097760.7 29558868.2 29175202.8 31070825.2 34216499 17652066.4 16791245.3 16214766.7 14573478.1 19264781.4 19062085.2 21917961.7 23759202.8 33380305.9 36555125.8 21131408.9 33625210.3 31834367.3 44196081.6 21746793.1 21032015.5 33992599.9 24626824.6 31199157.9 23320433.3 22273496.8 26385829 43764667.2 25727878.6 31646482.2 30650080.3 22962088.8 19569298.1 23356010.9 33613562.4 29070601 27207171.2 24719796.1 24509708.6 24246022.3 23740248.8 36797010.2 32968617.7 38531602.2 24603800.8 36281996 19803079.8 27888703.7 24049238.1 24130579.6 24850628.7 26715524.4 27261672.1 27034514.5 16725548.1 17247076.4 16519533.1 14239917 17464882.5 16808368.6 24718924 29659070.7 25158141.5 29205388.2 24646427.9 27334207 38250830.7 32176466.9 28817600.3 37480765.9 31726552.4 17887544 27353789.3 23754332.7 27655458.7 23798574.9 29697902.8 33252839.7 35767193.7 33592527.9 17567885 25799968.5 30328264.1 19603841.4 31453899.2 17027748.2 38350499.8 25747744.7 25969780.1 30514037.6 31543207.4 26893830.4 24239469.2 28632739.8 5337211.2 31648993.4 24630179.7 30648268.5 24440613 35344531.8 26084960.1 26616670.4 34509032.5 21976160.2 22016957.3 18975411.3 15885669.6 21277815.9 14460456.1 30375786.6 20460673.8 20162722.4 24271941.4 29804126.5 27147459.7 23309473.3 27612066.6 30135427.3 37541055.9 18074351.7 31990725.9 23694200.2 25671381.5 27768029.1 26474731 34173296.8 28237047.2 29094739.6 28483913.4 26752878.7 19419712.9 16114748.8 28371231.5 21525505.5 26505425.5 27636629.2 29866852.7 41647019.9 24940705.4 29272865.8 34763186.1 37770943.1 34198106.4 26030316.6 27537235.6 21917099.1 30566489.7 33923134.7 30901195.8 34629654.3 43758254.3 28909442.2 25560465 17196193.2 11687778.5 16812209 16558712.9 18997962.4 18098837.6 34589866 27175825.5 30368600.7 36267671 33329589.6 33863651.2 30675747.2 19046313.7 25811617.6 26615189.5 31602207.3 35524920.8 30573946.4 30362274.8 36720587.5 26833873.1 20050690.9 31736283.8 34277226 37047391.6 18565886.5 19821403.7 31873298.8 33681164.7 20982273.2 29109803.8 28061155.6 32177162.7 27755209.3 26200547.3 20775667.4 27109100.3 8067287.8 30651186 30065785.4 26144130.2 18737057.3 31071262.1 25859559.3 34314820.4 30602885.8 16158935.1 16712327.3 15214685.2 26518150.2 133.0319_56.1 C11074 THTC;2-n-Tetrahydrothiophenecarboxylic acid M+H Unique NA 133.0319 56.1 3 133.0508_83.1 1482421.1 1962908.9 0 0 1602166.7 1510339.7 3227815.6 1193570.6 1189453.7 1991235.8 0 0 1983556.5 0 2052273 1145223.5 818985.6 1240541.6 842470.1 888901.7 1219997.4 2227885.6 0 0 6320279.1 0 0 0 1918218.9 0 1582975.6 1881695.3 833401.9 1089478.1 0 1695378 3451801.6 1159957.1 1732272.9 1061902.5 1406638.2 1467498.5 1834106.2 1123604.2 1281622.8 2251457.6 1789129.5 1977209.6 0 0 6572436.3 0 1592157.9 0 0 1090078.7 777946.6 804011 0 2394995.1 1575445.5 0 1001984.5 473335.9 3142272.3 4094847.7 945910.4 1775378.9 737374.9 2393223.1 0 725641.1 3533168 3501404.1 0 0 2672580.8 1720778.6 2624900.3 4070871.6 1041485.8 4943204.2 2248474.6 1311465.1 985689.3 1554723.8 1088518.7 1351252.6 3063349.3 381813.6 1756217.2 0 3243344.2 1983874.8 1873786.2 896076.4 1598051.1 0 0 0 0 0 0 5061491.4 1420982.4 1903700.5 1536312.8 1967305.3 977950 2244396.8 0 1089312.7 1662230 2976353.1 1644949.5 1294100.8 1485026.5 0 1427026 1487304.3 2772820.6 0 1263879.4 490656.3 1037019.9 1337791.1 0 1157445 831360.1 1586959.2 1198736.2 1344017.3 0 1570152.3 1304870.8 2203310.9 1069693.2 2348576.2 2091200.9 1247347.2 2995707.7 1073561 2404989.6 0 1450852.5 4402038.3 2634187.4 796401.3 7271876.8 0 0 121837.7 1594553.4 0 1620573.1 0 0 0 866831.7 1699159.8 2510458.8 1563168.1 712326.4 898051.2 972368.3 2066373.9 688799.7 1768246.1 0 2812635.2 1358514.1 1475435.5 710014 0 0 1376016.1 1091752.4 2747662.8 3347907.4 1602115.5 1145386.5 1327562 1515541.4 1553208.8 3419466.8 1645856.9 2507859.1 4099943.3 1433841.6 1146392.2 1627949.7 1941271.7 1102033.4 1607928.2 1351225.8 2484633.3 0 7255145.1 0 0 0 615218.2 1653832.2 0 1361525.5 1207612.6 1578965 2051869.5 2942833.3 1047464.9 2378492.6 1476856.2 3731154.9 2771531.4 1287595 2175021 2581648.3 2109402.1 1515566.1 1564940.5 1415212.9 1588358.5 0 0 1311850.6 1497320.5 2325029.2 1443990.7 1213056.8 1860246.1 2230512 1559631.1 1205711.2 1226658.1 5669786.7 1288959.4 1289788.9 1253265.1 943661 1628281.6 1592567.4 7665068 1672194.7 567920.2 0 0 1176302.1 133.0508_83.1 C00489;C00900;C02674;C03589;C04106;C04181;C06010;C07581;C11838 Glutarate;Glutaric acid;Pentanedioic acid;13-Propanedicarboxylic acid;2-Acetolactate;Deoxyribonolactone;2-Deoxyribonolactone;4-Hydroxy-2-oxopentanoate;4-Hydroxy-2-oxovalerate;2-(Hydroxymethyl)-4-oxobutanoate;alpha-Hydroxymethyl succinate semialdehyde;2-Hydroxymethyl succinate semialdehyde;3-Hydroxy-3-methyl-2-oxobutanoic acid;3-Hydroxy-3-methyl-2-oxobutanoate;2-Oxo-3-hydroxyisovalerate;(S)-2-Acetolactate;(S)-2-Hydroxy-2-methyl-3-oxobutanoate;(2S)-2-Hydroxy-2-methyl-3-oxobutanoate;Pteridine;(S)-45-Dihydroxypentane-23-dione;(4S)-45-Dihydroxy-23-pentanedione M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=JFCQEDHGNNZCLN-UHFFFAOYSA-N;InChIKey=NMDWGEGFJUBKLB-UHFFFAOYSA-N;InChIKey=CUOKHACJLGPRHD-BXXZVTAOSA-N;NA;NA;NA;InChIKey=NMDWGEGFJUBKLB-YFKPBYRVSA-N;NA;NA 133.0508 83.1 3;3;3;3;3;3;3;3;3 133.0591_228.6 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 7808962.6 0 0 0 0 0 6864087.8 9190351.8 0 0 5176956.8 0 0 0 0 9267674 14011249.4 0 0 0 0 3416673.1 13298139.6 0 12555350.2 0 9942701.9 2543856.8 0 16374174.5 0 0 0 0 0 0 0 0 0 0 12342304.9 0 0 0 0 0 0 0 8204932 4084094.4 0 0 0 0 6946487.6 0 0 0 0 0 0 0 0 6130600.9 18944306.2 0 0 11531051.2 0 2103772.6 0 8999120.4 29757567.8 0 1685780.8 5052179.7 3146205.1 0 38616664.7 0 0 11914626.7 22566314.5 15572901.5 11983979 0 0 0 16011777.8 0 5068435.7 0 3844945.8 1337453.6 0 0 12402873.5 12174686.1 0 14416177.8 0 9190800.9 15405083.9 14715621.8 6741151.5 0 0 0 4687916.9 627859 1345040.8 18763804.4 0 8312299.7 0 0 0 26032413.4 8201996.6 0 3870178.7 7222271.5 0 32692135.3 11916328.8 5099825.9 5740136 7469161.4 0 3645811.3 4173701.3 0 0 18994574.6 23186684.7 0 0 24141977.3 13653114.8 13430500.7 3628752.9 9714492.5 15078557.2 9549361 0 0 3118608.5 24088783.8 7231720.2 0 11461206.2 20094832.7 16897415.4 7570621 12172670.2 0 13430859.3 8936847.9 4858611.1 6075176.9 734780.4 23013007.7 25271098.9 0 0 2811888.7 15951701.6 0 18300241.8 15485026.1 12882090.4 1644203.1 16601387.8 9979798.7 0 8479833.4 13456169.3 0 0 11949196.3 7382481.9 13584108.8 0 8680733.2 14147089.5 0 10473075.6 15261997.8 505198.6 8464651.1 0 0 19101541.1 15840161.5 14302636.8 11034377.6 21461151 16314822.6 0 72115.8 0 46777414.9 9304760.3 2499569.1 0 3101497.1 0 1857342.5 26235503.3 14758175.9 0 18575679.8 3593558 1629115.1 4253296.7 2017089.9 9172676.2 12098856.8 10524413.7 15411305.8 15534316.4 133.0591_228.6 C07328;C11344;C16834;C17226;C17227 3-Methylbutanol;Isoamyl alcohol;Isopentyl alcohol;Methyl tert-butyl ether;tert-Butyl methyl ether;1-Pentanol;2-(6-Methylthio)hexylmalic acid;2-(6-Methylthio)hexylmalate;3-(6-Methylthio)hexylmalic acid;3-(6-Methylthio)hexylmalate M+2Na-H;M+2Na-H;M+2Na-H;M+2H;M+2H Multiple InChIKey=PHTQWCKDNZKARW-UHFFFAOYSA-N;NA;InChIKey=AMQJEAYHLZJPGS-UHFFFAOYSA-N;NA;NA 133.0591 228.6 4;4;4;4;4 133.0649_19.3 413444.4 276628.2 248757.3 221650.9 207804 278052.5 269457.5 293513.5 247837.8 276406.5 2614681 266948.5 235113.8 244858.2 249036.2 255931.2 248363.7 215536.2 368389.9 247113.6 238828.5 283997.5 258208.5 546262.4 264510 248752.9 218454.4 289987.6 254190.7 2433738.7 233207.9 509574.6 840401.9 241301.5 290810.6 298217.7 681444.3 307397.4 261194.6 277137.8 298776 250832.8 183564.6 262048.5 237964.7 242469.4 244895.8 242241 230410.8 200095.7 303035.7 0 368718.5 21907.1 64899 194666.3 202547 103170.3 72000.6 184067.3 488689.3 269189.7 313240.9 144547.2 266822.5 289622.4 183352.7 389535.6 417987.9 328120.8 362049.5 301203.5 97590 1609601.1 0 0 388337.9 364917.6 257052.4 503412.3 280314.7 520954.7 353463.1 322582.8 210182.1 210680 242252.7 213387.1 249163.5 1100475.2 292694.6 539515.2 459578.4 196112.5 391487.3 174543.7 173663.6 347423.8 538122.4 945534.9 203240.2 0 425859.7 283973.5 334340.5 261131.1 340005.8 483744.3 258883.6 211134.7 493408.2 291473.5 309552.4 260916 364288.6 247778.2 384652.9 1388889.6 305558.8 122677.5 280078 2185666.9 277114.5 167080.9 81054.5 318347.1 239505.5 218985.8 379233.1 230745.9 249800 130726.6 61219.4 481318.5 256111.2 225932.8 302274.8 479598 473447.6 367109 255203.1 253709.7 154031.1 273900.5 251385.2 284592.7 183237.4 172928.1 0 130916 100523 203862.7 174847.5 327606.8 107837.2 1062861.8 133518.8 483871.7 194676 0 234695.6 175538.7 207736.9 166474 1713665.7 233137.1 156138.8 176704.6 153637.5 256051.4 196749.8 159402.9 175900.2 203620.6 158315.5 2516660.4 434810.1 234904.2 110972.1 349251.5 1113189.4 292293.6 249872 320522.8 763631.3 204109 194375.8 511793.4 277835.1 222317.4 235384.3 552913.8 223837 142198 226709.7 179119.6 344559.4 143935.8 328171.2 248388.4 118513 124273.5 300834.4 269883.5 313554.1 335329.5 807513 188041.5 168238 295367.7 0 241155.6 311992.7 219288.3 308777.9 165418.3 223386.3 314548.2 244543.9 339972.9 277358.9 0 232499.8 164832.6 318571.2 177657.6 2850959.1 162728.2 853343.1 325887.9 427309.2 227256.9 256556.1 288857.8 402917.5 346684.7 175576.9 230758.8 1157516.6 136545.6 164735.2 90850 274302.8 370664.9 0 250224.6 219507.7 133.0649_19.3 C00903;C00903;C00903;C00903 Cinnamaldehyde;Indanone;Hydrindone;1-Indanone;1H-Inden-1-one 23-dihydro-;Atropaldehyde;2-Phenylpropenal;2-Indanone;2H-Inden-2-one 13-dihydro- M+H;M+H;M+H;M+H Multiple InChIKey=KJPRLNWUNMBNBZ-QPJJXVBHSA-N;InChIKey=KJPRLNWUNMBNBZ-QPJJXVBHSA-N;InChIKey=KJPRLNWUNMBNBZ-QPJJXVBHSA-N;InChIKey=KJPRLNWUNMBNBZ-QPJJXVBHSA-N 133.0649 19.3 1;1;1;1 133.0691_71.9 13258061.3 12385777.6 13871096.1 14215876.9 11190942 13894126.8 7581869.6 13566595.2 8411561.2 7260454.9 14985276.8 3728368.7 10481183.1 8044401 4864178.6 4787116.8 12474862.2 11624263.4 15458110.4 11933801.2 6338145.6 11649555.8 6957588.6 7712076.1 17773522.3 14605681.3 14187897.2 12038845.5 14991428.3 16883263.2 13271591.9 14947472.6 9884319.5 4245471.4 9622963.9 8572643.6 8192963.6 14946666.6 16388514.4 10401192.9 3609379.1 4239830.8 4844867.9 10581508.1 6950278.8 16195017.1 7061577 18803962 12394613.4 12695877.3 12351832.4 13078389.2 14126980.1 13494020.4 11028761.7 8181881.4 21750788.1 24143505.6 8347427 11579205.4 14898297.8 11309910.4 8929363.3 10179901.6 14519985.5 18031997.2 15370740.2 13750154.3 8569748.8 8439890.2 9388867.6 5811600.6 9894021.6 9024089.6 12808348.2 12952319 5366554.7 10451225.9 10116044.6 21855404.9 11594070 22406149.5 9955328.4 12452347.5 8312768.1 13656893 8231927.4 6820587.8 10893076.1 5784978 10064474.1 10037941.8 8278337.4 8175588.9 13707644.7 9587860.2 5924268.9 10653626.9 10423884.2 9722153.2 11553108.7 12733667.7 11394120.5 10944221.7 12526270.4 9388808.1 13024855 9201014.8 9531705 18300189.4 14038213 12251270.5 13450683.5 8056909.7 7070020.6 8310292.7 8699764.6 7154373.2 8834306.5 8187695.1 6349907.1 12406455.6 13023440.4 12692558.5 6171891 6716167.1 16550111.9 13274932.8 3931671.2 14488574 7381609.4 6623541.1 16139898.7 14217527.6 6805429.6 6818735.2 9690933.2 0 9609759 8827654.1 12896875.6 11061275.6 7142106.8 10206647.4 13511663.7 7879475.7 19767573.1 19094007 22179920 11404589.7 16793237.8 4909918.4 13141314.6 7419934.5 5633296 7970190.9 4692870.7 13031984.7 11297323.5 10309011.3 17391096.9 9406577 8221051.9 7541306.9 10171323.1 12998222.8 5072740.6 5754238.4 10055378.5 6060715.4 9396556.6 9497041.7 13678797.9 17342148.2 7004972.3 13075324.1 11849319.4 13492784.2 16813909.6 8104436.6 10354855.6 9627703.4 5684755 14631687.4 10006147.1 23276977.6 8806603.2 8176245.6 16441024.8 11208971.9 7965208.7 21380128.7 15339668.6 11388887.2 9542652.5 7760522.1 14511818.5 9061037.5 10582932.4 12576385.7 11682565.5 11537395 9433717.7 8514915.1 9734703 9178070.9 9783850.3 16448725.9 12626469.4 9181181.4 13276072.8 10760023.9 30858577.5 9302049.4 9480582 6476974.1 11932803.3 13397648.6 9938631 9805430.7 11300078.7 10764557 13297991.2 12788531.7 8793585 14019091.8 11112988.4 8698246.2 6271866.1 8934120.5 13951330.4 8057485.8 9445142.9 4822784.5 13258751.5 3209723.8 19325311.5 11592925.3 8864790.5 13039933.9 13052580.8 8157513.8 8783158.8 10098616.4 9589347.2 8853187.4 9468074.9 133.0691_71.9 C01015 cis-4-Hydroxy-L-proline;L-Allohydroxyproline M_[+2] Unique InChIKey=PMMYEEVYMWASQN-BKLSDQPFSA-N 133.0691 71.9 1 133.0738_67.2 3742533 5535152.2 3378561.7 3102355.1 3785962.2 2802134.5 5221667.2 5787007.1 2784945.6 11284627.3 12523545.2 2809039.7 2413076.1 3653673.1 4111258.1 2738685.6 4150929.7 3411716.7 2458183.1 3053701.3 1625820.9 5926849.6 5103344 3487794.5 2915872.7 3523180.2 3538376.7 5343516.8 2056383.3 8911878 3807703.1 6555470.9 3714339.3 1915341.3 3051808.3 3943090.1 1933296.4 2986461.7 6850592.2 1949552.7 2862811.2 4607007.4 3475886.9 2953448.6 5505200.1 2680626.3 2933508.6 5853029.6 3295629.6 3335541.1 5664053.8 6213765.4 4084887.8 3636628.4 3378476.8 5568941.1 2498775 1482777.9 8160115.3 2914038.3 1731467.5 8939514.5 6224490.3 5805074.7 1775945.6 6212494.8 7930501.5 9547937.6 7643279.7 5234855.4 4772245.3 2629952 1086082.7 2628692.6 3070496.4 3804527.7 1700716.4 5784877 2634139.8 4887021 960045.4 6474730.3 3036871.5 5791511.8 3249196.1 6596618.4 2003352.4 4172076 1805179.6 5284092.7 5267648.1 2160718.2 6151606.3 3010810.6 5595968.7 2848681.7 3129731.5 2514023.4 2240061.6 4929663.4 5914233.3 3258043.4 3268526.5 4074665.2 5535515.5 5922748.5 2974061.4 2805903.7 1474373.4 4448993 2236754.2 4480213.6 3633632 2294814.6 8328239.4 2432528.5 549411.4 4274392.3 1661961.4 3272992.5 3184965.7 3343814.9 2556420.6 2788098.3 4269135.3 3920722.9 2050691.8 2956799.1 7394205 4620066.3 6153262.7 2736242.7 5187447.1 3498151.8 4857029.2 2670474 3517210.2 0 3523327.8 1693564.2 4273829.8 5846404 3296746.8 5465620.4 3761645.2 7271388.7 5101396 4971634.7 13250830.6 5375410 4481503.6 1659499.6 4784779.8 3631018.1 5012444.8 4645742.3 2352064.9 11672017.4 4651452.8 3223128.4 1687312.4 2343308.7 4496904.3 3995462.7 3606230.5 1988749.2 4722861.6 4735606.6 10282873.8 3326086.6 4771535.1 6494460.2 2821328.7 4390397.7 1481501.2 3281426.9 4367532.2 3974849.3 1983752.3 2464629.1 8176465.3 3267794 4579337.2 2946142 4439616.9 4135846.7 1726140.4 1522464.6 2864474.1 5221346.5 6858932.7 4789954.9 3337868.1 4090919.1 2233699 3213776.9 3203078.8 9854245.7 4765641.6 5247157.2 3168372.5 2753771.3 2234492.7 4607562.5 5487662.2 2590723.2 4510514 5464991.6 7270086.9 6757148.6 1876688.7 1943087.1 1259233.9 5547984.5 2981814.3 4023489.6 6009671.5 2229978 2213930.4 10351362.4 5480688.8 11712479 3196048.3 3229461.8 4035577.9 2357703.1 4667943.5 4159693 5523677.4 2698954.5 1530310.8 5360083.1 1943721 4718041.1 0 1853040.1 5970404.9 3926350.1 1605416.9 3740854.2 4346054.4 4419462 5071683.5 2313111.4 5139770.8 4863110.2 2934972.9 133.0738_67.2 C00300;C03065 Creatine;alpha-Methylguanidino acetic acid;Methylglycocyamine;3-Guanidinopropanoate;Guanidinopropionic acid M_[+2];M_[+2] Multiple InChIKey=CVSVTCORWBXHQV-UHFFFAOYSA-N;InChIKey=KMXXSJLYVJEBHI-UHFFFAOYSA-N 133.0738 67.2 2;2 133.077_44.7 1253949.9 3790648.3 0 1156431.8 1578693.2 5081206.9 6567341 4871995.8 2824930.4 2285324.1 2997291.4 2566347.9 4753510.8 5569965.5 0 4744342.7 0 5272168 2932883.9 3651899.1 0 4102270.1 1698371.8 696503.4 0 2605858.2 3866767.7 14278889.4 2697486.6 0 2905707.1 2376457.1 2740390.1 882737.4 0 1779865.8 2119770.6 1408594.1 971113.4 7763167 2930726.5 0 2896410.3 3267771.9 4580626.6 5874635.7 3699630.6 6206780.3 7060200.9 0 11490134.3 0 7168167.7 233458.5 0 2004985.6 7198852.5 796642 1517528.6 4035330 4896667.2 0 5869645 5370355.8 8919069 3398668.6 9785149 0 1546223 0 8897312.7 0 4866836 4588678.6 0 0 6251636 2720421.3 148370 1855007.6 0 3136976.9 4509482.1 3813596 360521.6 2559012.8 7889729.8 8249358.8 3674390.5 2069898.6 0 6391650.1 881372.1 0 1496526.3 6009533 4830175.3 0 1162676.4 1555893.1 2962379.1 0 1198165 1874674.1 5150858.1 3758342.2 1292132 3802124.5 1435130.3 1232663.6 984469.2 1213550.3 4252612.8 0 1611304.7 1424196.8 0 2014836.8 8216243.9 0 13458828.1 7170236.6 6106716 1053305.9 3181809 3108559.6 0 4787038.1 2541941.8 4274905.5 3321820.1 4403063.9 6193852.2 2098108.1 7001670.3 0 1916558.4 0 0 0 1139793.6 1687054.4 3465465 3982835 4414354.3 4682633.2 7527786.6 6153145.2 0 0 1343120.6 2201496.5 1208081 3135944.4 4532057 3613288.3 3140874 0 2195528.4 0 8883797 4874482.2 13867712.3 6659783.1 7608470.1 4513628.5 969139.5 3065995.9 7104645.7 0 3919947.3 1796571.6 3115363.6 9489906 3862607 3651252.4 2031694.1 1183253.4 1625392.6 1803364.5 0 3287674.8 5548355.9 955973.7 0 3536991.2 1673875 960875.3 1529330.8 3976405.5 6583784.2 3764572.7 2144340 2638093.6 3252244.4 5391675.1 1289293 0 6541629.6 8178275.6 964934.3 3869565.3 4350863.5 915529.5 3985087.8 1025349.3 1180979.6 1550125.1 2087263.1 0 0 0 7053887.7 4011030.7 2833935.2 1648627.1 1902523.2 1254808.6 1358259.7 1809971 5707688.3 0 0 2556702.3 1745934.2 3943798.2 8038274.9 0 2440957.9 0 6425617.2 0 0 0 2741828.1 8912571.3 0 6137452.1 11666467.8 6272483.3 2120539.9 2788190.9 0 0 0 0 6162576.4 133.077_44.7 C01819 Indoleamine;Indolamine M+H Unique NA 133.077 44.7 3 133.0799_64.7 16209643.4 27019785.4 16056973 16228828.7 18937508 8823367.4 26669492.2 28831567.9 14487832.1 5499837.8 41015090.6 12314182.8 14417097 16175052.7 21508304.2 12498371 18502944.2 16561194.5 10609460.1 15727609.3 10710371.7 7430505.6 24971620.4 16673186 13028691.1 16551677 16439712 24675769.6 8202413.2 44506361 19819035.6 32547359.5 18060297.1 9450388.2 12614562.7 18953284.8 11295775.5 12675979.7 36716274.6 11651796.6 13914589.2 11521635.8 16350732.2 14109532.6 5201956.3 12503794.7 14500198.9 27573335.1 16370936.3 15027537 24755968.1 26606895.7 16775038.2 17155861 15400312.9 22592879.4 11664515.8 9384668.8 30013313.8 14499254.4 11474321.4 22469658.7 23732923.1 22267640.6 11309343.9 42383877.4 29007341.3 26706521.9 36605366.3 30188960 19608654.9 13753464.4 7306775.5 7846437.5 15600331.6 15334515.3 10247892.3 10381593.6 13759889.4 20303434.5 7885810.8 30961703 40764452.5 22272157.4 14695517.3 25032036.4 11065775.1 16626350.1 9862842.3 21284161.1 24098207.6 6979905.8 26156240.2 7881867.2 21876620.9 13275396.3 15859949.1 12217196 12724926.6 20507916.7 24809237.7 15283865.8 14339399.4 10070399.2 24301636.3 23894755.1 15179426 8484989.5 8317742.4 19631900.9 11857060.8 17922067.2 9726391.7 11879927.3 30810188.7 7281346.4 6325462 18652377.5 9572414.5 13748308.9 7552243.1 15378179.3 13710842.2 15426429.8 18714470.3 17436191.7 21832610.9 14679554.8 29107027.9 19638642.6 25023776 11042583.5 30661228.3 15055439.6 21586164.4 12412865.8 16259134.5 25043321.7 16685977.1 9659738.8 17215077.2 5734572 8202384 21765080.6 24686147.5 46185262.4 21772239.2 20310590.6 42109719.9 27662980.2 31017155.3 5675231.1 24495786 16255620.4 44701269.8 24491143.4 11032759.2 22024144.8 22884086.3 14209665.8 8719790.7 14135281.1 23487531.5 20294733.2 18261619.7 10537457.5 24403712.6 23211977.8 16133673.1 15862371.9 22308423.5 3558022.5 10816156.4 19637545.5 7087728.5 17604781.4 23032021.9 20600844.3 10008908.9 13040524.1 16424894.4 7718641 26638566.3 14278761.9 23222128.9 19656313.8 8602313 5502542.8 12795722.5 25048392.4 13355836.7 23127647.7 16820369.6 19433050.3 3733461.2 14996132.6 31833923.6 8790670.6 23266183.6 27381199.1 12995376.9 12538734.2 10654050 22657031.7 32208450.8 12786262.3 24822099 24782922.8 33139448.7 10116001.3 6961216.9 7428192.4 5862855.8 25753488.5 15560827.8 19557375.9 28215980.6 7987668 9618737.1 24129660.6 38491283.9 20601794.3 15917407.6 14385494.3 17273603.6 13091578.6 24252602.3 19344876.4 25707315.5 12189344.7 6767117.1 23235504.1 9296322 22597157.7 26427157.2 9186827.7 6130995.1 20164844.4 8350502.4 17278319.6 21349010.1 18019327.7 26635552.4 10564584 13065214.5 22583240.8 13241669.7 133.0799_64.7 C00300;C03065 Creatine;alpha-Methylguanidino acetic acid;Methylglycocyamine;3-Guanidinopropanoate;Guanidinopropionic acid M_[+2];M_[+2] Multiple InChIKey=CVSVTCORWBXHQV-UHFFFAOYSA-N;InChIKey=KMXXSJLYVJEBHI-UHFFFAOYSA-N 133.0799 64.7 2;2 133.0879_86.2 4318285.9 4291934.1 2398549.4 2483720.7 4079222.3 3107290.9 2493136.4 2900920.6 2544540 2199557.5 2833858.8 2339143.3 2286555.5 1860304.5 2468596.8 1667627.8 0 3110208.3 3275250.4 2705487.3 2323800.5 2875017 2867331.4 1940217.2 2347411.1 2085718.2 2492107.9 4476444.2 4926419.3 3327836.8 2146501.1 2101425.1 2802402.3 2186528.7 2376417.6 2178222.3 1306373.6 2512474.6 2341255.2 2259865.9 1991870.4 3123629.8 2453219.6 3850071.5 2931202.4 4898031.9 4912594.1 2943015.6 1000988.7 1531384.7 4383009.2 3730934.3 2512161.4 3082408.4 1713633.7 2539727.6 2519849.6 1765334.9 2518126.2 2904162.4 3126045.4 4122998.2 3025094.8 1584133.4 3883874.6 3462590 2883813.2 2589083.6 3536268.6 3065908.6 2985045.5 2238546.9 4731014.6 4558922 2772211.3 2609841.6 2614177.3 5404371.4 3752415.4 4051026.8 3222707.9 5043519.2 4056453.1 2217294.9 2640006.2 3501292.3 2558172.4 2164085.5 3034107 1552854.3 3319498.5 1698972.1 3490113.9 2227764.4 2157602.4 2418837.9 4040499.7 1350678.5 1505723.5 2893713.2 3587420.5 1912485.8 1918409.9 3825054.5 4335917.3 3237203.5 3301944.9 3561298.5 2495926.6 4651991.4 2726611.1 3277731.3 3896743.8 3960081.4 3151255.9 3754573.4 2220013.9 1758630.4 2281053.7 2679516 1939803.5 1674099.6 2616575 2125812.9 2255645.2 3270435.5 5358125 2711764.3 2220970 2320443.5 2095940.3 2844156.8 3167709.4 2596600.1 2175529.4 2700266.1 1977039.8 4515845.6 1976808.5 2851824.3 1556876.6 3759647.8 3153934.9 1728139.3 2477126.9 4763905.3 2548800.7 2461951.8 5626802.4 3765222.1 3398880.6 1011128.5 1844236.8 1875021.7 3208423.7 1815859.3 2001408.1 1828840.5 1552929.2 5045512.2 2787812.8 3538197.4 1456126 1451568.8 2634098.3 3172087.6 2598545.8 2904841.2 1505544.5 2987802.8 2733940.7 3312238.7 2957617.1 4217724.9 696655.3 2022472.6 2799573.7 4188043.9 3013368.6 4572816.4 3369061.4 2931300.4 2687612.6 2682156.4 4351969.3 2751220.4 3162213.8 3611535.8 4156064.8 2590892.5 3141422.6 2697245.7 3204210.1 3668847 2606582.8 2852547.9 1903184.5 1264000.7 3207591.2 2813347.9 1684958.2 1476804.3 3423388.2 2111879.6 2664145.4 3666004.4 4272618.4 3332413.2 3047401.5 1985566.9 4394291.5 3527699.1 4133743.6 3763682 3556904.7 3708806.3 3999630.3 3373082.3 2230264.8 3571034.4 4980726.9 4766471.5 2302545.9 2273231.2 3977153.1 3644442.3 3100240.4 2066358.5 2621768.5 3333998.8 3326356.8 3421081.7 1497152.5 1879738.6 3215207.1 2135786.1 2881228.2 3668479.2 1219698.8 2486428.5 3167963.7 2498971.1 2987878.2 1077883 970586.2 2077337.9 2429443.6 133.0879_86.2 C05201;C09036;C14685 (RS)-Tetrahydrobenzylisoquinoline;(RS)-1-Benzyl-1234-tetrahydroisoquinoline;(-)-Apparicine;12-Dihydrostilbene;12-Diphenylethane;Dibenzyl M+ACN+2H;M+2H;M+2ACN+2H Multiple InChIKey=YRYCIFUZSUMAAY-UHFFFAOYSA-N;NA;NA 133.0879 86.2 4;4;4 133.0972_90.3 639498663.3 751219299.9 284189743.3 330550358.8 449054910.3 309013633.3 401849099.7 211842976.4 338510113 236391371.1 353756611.7 282064021 232757326.6 221343347.1 226129736.6 200720250.2 228772574.5 450395272.9 424449760.4 419867662.4 354727433.2 435852158.5 361062224.8 272313760.4 365519379.6 322069947.7 352282196.8 1063251236 675455986.4 397251657.7 292880527.5 295518361.9 239727397.4 239204717.3 262641169.1 260384177.9 182131471.5 272736735.8 248303968.5 246318480.2 175572295.8 294469359.2 205397582.7 268593018.3 255487630.9 390096876.8 271900170.6 268959282.2 237763179.2 223023243.9 943875621.3 1086915216 586073041.4 575310081.4 171959584.6 188179202.8 238043896.1 264963707.8 201120336.7 370771292.8 496193951.5 616213082.5 246843731 208108080.6 583374617.5 419562566.5 343966867.3 309781136.1 301800743 379165144.5 397850354.7 318256379.6 355247487.8 446729714.1 454317697.1 445885524 196410414.1 596437773.1 358046286 537615803.9 341752433.2 754548649.9 404646054.4 167615480 264886939.5 246334119.7 242389197.1 208117842.1 371035127.9 188667996.2 352651483.3 220684132.8 511318901.4 247216869.5 130861699.2 258960139.5 382824332.6 207697978.1 227552871.4 724963006.9 735631199.1 294348843.1 286168502.6 269252099.4 422091627 341177925 439148918.4 352194850.7 246113560.1 557502317.5 284852058.3 421898195 360894766.9 420728288.6 401108675.5 539508461.1 240567499.1 190828343.4 266939734.2 260148178.2 275738390.2 237235364.2 265668412.4 272839903.2 229011774 383429201.3 510494337.4 281190841.5 253273892.9 354243325.2 246928039.2 382552934.9 265830325.3 363626571.8 238916987.2 329355465.6 291458133 331406836.7 272636154.1 236762972 257157701.7 497564674.3 342165577.4 191299774.3 277254608.9 583273107.7 487645565.6 442676549.9 1394031843 934922535.8 497803492.9 57973704.8 271523979.9 173310095 379486215.2 129761121.3 155726487.6 242560874.2 215699564.8 344930146.1 343443967.8 477781974.6 154827943.1 205838823.1 205105035.2 326212420.6 320577677.7 208472886.1 327228909.5 303151834.8 293166993.6 314665185.6 331233674.2 584594658.9 113608991 195960802.8 357756018.6 595641945.1 297839817.2 654920641 500650770 255366617.4 187901637.4 227107210 469257401.5 306429684.4 345055846.7 315858433.7 430838311.4 232994652.7 339980509.8 342480007.1 317156288 522204006.5 335579971.1 382449342.4 389369025.6 204849800.7 910277917.6 927539876.9 233954559.2 282341573.7 393464907.4 136298059.7 391809317.6 397582928.8 622350005.1 435914146.3 316806570.3 190166051.2 630453966.3 576790143.8 504916704.5 433188816 423052365.4 401129526.7 376240709.6 274087917 194189992.6 404514711.5 639773559.1 607258145.2 403846078.9 318478851 195831505.2 555544155.3 385511731.2 347197523.4 116544117.3 460130233.6 212081055.4 635969223.1 142510880.9 75934083.5 516428254.2 152331769.6 220394684.5 454477298.1 152624411.3 194433801.1 296148438.3 200201611.5 335434799.8 135401019.3 138441395 410562318.5 228179264.3 133.0972_90.3 C00077;C00515;C01602;C03943 L-Ornithine;(S)-25-Diaminovaleric acid;(S)-25-Diaminopentanoic acid;(S)-25-Diaminopentanoate;D-Ornithine;Ornithine;25-Diaminovaleric acid;25-Diaminopentanoic acid;25-Diaminopentanoate;(2R4S)-24-Diaminopentanoate;D-threo-24-Diaminopentanoate;24-Diaminopentanoate M+H;M+H;M+H;M+H Multiple InChIKey=AHLPHDHHMVZTML-BYPYZUCNSA-N;InChIKey=AHLPHDHHMVZTML-SCSAIBSYSA-N;InChIKey=AHLPHDHHMVZTML-UHFFFAOYNA-N;NA 133.0972 90.3 2;2;2;2 133.1002_31.9 26147386.3 15123929.2 23541123.3 14174146.8 32571923.8 37541473.7 17126100.9 39846338.8 38260225.3 40979635.8 43645003.5 32271229.5 33292202.1 36058441.4 31276765.7 28460006.9 19387602.1 30669801.3 29609931.6 28302331.4 33541142.6 35217131.1 25156965.8 32424031.2 26857687.1 8109670.1 12497574.8 0 35414196.3 42858526.4 35105573.1 45093272.1 27270150 29229717.9 32688900.4 31740936.7 37485854.3 24625258 41266186.8 36482561.8 15170656.7 36564347.1 25115481 12941333.9 46058434.5 41809534.7 21867368.7 33927124.8 22709890 0 33083528 34981865.7 30766964 32017813.9 17956316 16281842.5 19928433 24255077.8 28199462.5 40653905 47213077.3 58221187.6 23359135.4 35994712.9 31869816.3 42714185.6 33891978.3 7552182.5 25938771.8 33700603.7 0 24682152 9034776.4 25748963.3 29212640.2 28661353 20560336.7 38093598.2 34422909 32881221.7 20419483.1 29301709.1 45863001.7 28069290.7 37074364 35142887.8 26706989.9 31315835.8 43451212.5 25377777.7 30217568.7 27172165 19929954.5 18142673.4 33452870.6 30122814.1 38843109.1 25925086.3 25872730.2 33820590.9 30879514.2 24479661.7 24161100 24621534.1 31716465.7 26798860.9 35744119.3 32712614 26143632.7 43316810.3 32642769.8 43629842.9 35754949.4 30453718.2 38677150.8 25467863.6 31734771.2 32375490.5 34617060.1 30815015.5 27118347.9 46327435.3 30414894 23276390.5 53962385.9 32671506.2 43602598.7 28330678.1 13147121.5 34642615.7 25500262.1 29215056.3 38627897.7 47189875.8 25342057.8 26143904.2 28204602.6 6617390.7 13880772.3 12351067.1 32898442.9 0 18940624.6 15111583.7 32895621.9 38087773.3 33464143.2 34671031.7 42491555 35907633.8 24606558.7 7960092 35428839.2 31833936.3 22375771.1 13161929.7 23676624.4 29927955.6 27723684.4 35480879.8 23873385.8 37480709.1 17880168.9 29060466 47232020.7 48666276.1 20519786.7 24107115.1 40551295.6 23570137.3 24890841.1 36024149.9 32970932.8 31587979.1 6550837.5 26843576.6 34412671.6 32618489.9 47163625.6 35852035.9 44337847.5 31675585.1 25010154.4 23624306.6 38619591.7 39777824.1 38244761.7 31947258.6 37484922.6 35084817.8 28269883.5 37266789.9 44615485 44802631.8 34836615.5 28310517.4 31685001.4 30156910.9 31066491.3 32547859.8 21017606.6 20254227.5 36025688.1 36040808.9 35425181.4 37004399.8 45186086.2 40571909.7 28791997 28396486.3 25476499.4 29935427.2 36797390.4 35114600.5 47118173.4 28755963 36627926.9 28288679.9 25938628.1 41564521.9 27973670.5 44972774.4 22846159.2 21772116.4 39559134.6 51329754 36750609.2 37980076.4 22048218.2 32706716.5 32308692.9 33214560.8 22053082.6 21025698.2 0 22356802.7 7393333.5 45389879.7 29583866.9 34585823.1 32254582.5 36621868.9 20475543.1 17780979.3 16754435.1 26862856.4 22084443.4 133.1002_31.9 C14114;C14411 Tetralin;1234-Tetrahydronaphthalene;Dicyclopentadiene M+H;M+H Multiple NA;NA 133.1002 31.9 3;3 133.1053_45.2 627203690.7 635002495.2 439576449.7 441267469.1 630086654.7 657806039.6 502261781.1 692615435.1 625054887.3 840045263.7 588230668.4 595063107.6 574160937.1 662143999.5 520530649.1 443978581.7 527851549.5 773469205.5 707391656.2 582214711.4 649498236.5 720463325.8 435394610.9 473314839.6 458689616.3 444461141.5 429690207 640392911.8 783705328.2 620172154.4 684397107.9 752158586.5 499342129 521868816.1 998377580.9 437101682.7 518640350.7 426872555 671325529.4 719138864.6 294170696.2 644518046.7 569258253.1 493962674.7 775803570.8 677084038.7 517863956.3 531989140.8 400761440.1 405613698.6 633706423.5 691374806.4 580981097 576827018.1 691968891.4 526724189.8 553838043.9 609597248 509009950 748076893.7 851830940.4 1077603167 544794153.2 655557445.1 838186970.3 766172045.4 584486993.6 564317653.6 584596267.7 603076723.6 977286436.1 531033367.8 544582644.3 491409018 521910669 526866076.1 481160518.8 658326169.2 516889046.9 592898783.8 465476481.6 567991831.9 789896029.2 463848757.5 607781035.8 556062387.6 571222730.2 512554498.6 732145385.5 413194038.1 525519752.8 424229319.8 478618791.5 394934335.6 559910244.7 480240962.6 577657694.1 445812978.2 443570751.1 599057860.3 657757826.3 494884396.6 474639007 447510230.8 521305477.6 447090585.3 687700692.6 624940694.4 452179349.9 820117854.9 645344267.5 723395304.9 696045609.6 572405602.3 642635586.9 514796037.5 501737259 614586866.8 561670521.3 431267324.5 518068571 805167741.7 583383509.4 487396663.8 700881345.1 593693036.4 635658356.4 546264133.4 468413755.8 652867893.8 482184667.5 604441741.9 689986502.3 846366737.4 469298663.1 471041488.5 578838205.8 145013034.7 426351351.9 377108351.1 635554397.5 608511192.8 569310351.9 431221209.8 623699128.7 779556841.7 702649521.1 699510982.7 906876123.4 647359196.6 647830695.6 216065467.7 669238728.4 590954352.9 476449387 522204619 409433373.5 566336442.1 536377922 605056152.8 624841367.9 695724081.2 459137859.6 506320776.2 856830513.7 888833246.3 448164904.9 490733280.8 671327070.3 401859310.6 464317706.9 577072102.8 663954506.7 629883145.8 303351756.3 461618022.5 562522662.9 644848276.3 814992206.8 663340296.7 732228171.8 627122543 478992819.9 491594798.2 723168278.2 707831073.4 696787302.9 545395569.1 750030342.3 665185726.8 549075357.5 673596801 726528743.6 794674885.1 681925662.6 555167873.5 631555649.4 373892552.2 616845505.1 722707171.3 501061289.8 477940886.7 666071688.1 566971000.2 744912892.1 701835280.3 769909528.3 751422366.3 584508725.1 521296926.5 477931142.5 501178865.6 641444810.8 660039456.2 804647979 538322106.2 670841439.2 547625623.3 502913362.1 748554574.7 524759819.8 794787263.6 534433769.1 527214274.7 579260076.2 933969888.9 655385680.8 693817108.8 443323427.3 594945952.2 592015125.9 565328379 444860150.4 443614416.2 206368540.6 455976197 347540702.9 769668781.3 510088362.2 650281174.3 666756591.4 670853252 434156948.9 445092627.3 424618573 602927396.5 471902451.1 133.1053_45.2 C16434 Isoleucine M_[+2] Unique InChIKey=AGPKZVBTJJNPAG-UHFFFAOYNA-N 133.1053 45.2 1 133.1082_44.8 16884237.3 15839806.4 12462919.1 11419887.9 17330963.3 16941404.4 13168341.5 18100745.2 16061897.3 21408104.3 14810485.6 16233775.4 14517758.5 17978032.1 14634898 9246422.8 13454899.3 19973780.2 18738555.2 15088946.4 16446933.7 18110310.1 10750160.6 13366130.9 12211424.5 12593382.9 10995215.7 15475984.7 20862522.1 16537365.5 18174269.9 20871572.2 12968964 14677667.5 26635176.4 12359804.3 13942078.8 11617765 17966281.8 17262315.5 8604013.4 17043289.9 14796080.8 12713765.6 20874467.2 14785439.6 14248102.7 13944273.5 10952415.2 10939571.1 18352594 22889695 16528483.1 14797765.4 17448758.6 12824313.5 13893829.3 17631113.3 13252649.6 19362416.5 21492976.1 27972271.9 13760310.4 15763496.8 21518253.1 20093296 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InChIKey=AGPKZVBTJJNPAG-UHFFFAOYNA-N 133.1082 44.8 1 133.1252_90 1707655.8 2555588.9 958157.1 949184.7 1247781.5 882210.4 1175963.3 0 970973.3 609457.8 994688.7 792060 490260 0 0 435172.8 606194.4 1228534.8 1259797.5 971487.5 1019462.2 1041339.4 966955 0 942851.8 879431.9 1026671.4 3078269.7 1713321.7 773632.1 0 0 579799.8 510941 0 511771.9 343014.8 621583.9 654490.5 607399.6 0 562004.3 377744.9 694195.2 674908.8 1116156.2 749890 749266.1 603334.9 600892.7 2733830.2 3306264.6 1724255.6 1651368.9 488099.5 423418.6 584204.3 0 449780.4 976719 1349494.8 1900182.1 622056.1 407628.5 1519098.1 1116035.8 947663.2 835610.8 686265.9 925693.3 1140850.1 1046374.6 1057894.4 1246327 0 1116970 535281.3 1546368.3 1136623.2 1656480.8 982556.5 2022915.2 1075961.5 339480.3 531147.7 695360.2 544526 484383.8 990848.7 439593.8 796193.7 515651.9 1566217.5 766088.9 241922.6 755791.7 1102718.7 602055.8 613234.6 2674475.9 2357634.6 769027.2 778263.2 791770.9 1255017.7 934643.9 1135298.9 1066483.4 698675.6 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1203489.1 644875.7 426759 463536 485356 1360741.7 1400687.8 1823838.8 776560.2 639453.9 1100202.8 2360790.4 513251.7 572831.5 2048596.7 623963.2 3205449.5 546456.5 628915.3 2800180.1 601776.2 1851429.1 858420.5 984629.2 2232841.5 3844401.9 1174993.6 1400011.6 765407.8 2982781.7 756880.6 5246860.6 3851626.1 1571585.8 2171168.6 406300.9 2249609.2 2282013.3 376996.8 577343.4 1356660.9 399365.2 478475.8 407549.8 573525.8 2587875.9 886135.1 1347694.4 2766404.2 428327.7 1233219.8 669869.2 434508 547827.6 857058.6 942356.4 1234825.2 1652431.5 971706.7 4939828 2126136.8 1419331.5 2120505.1 719895.8 2007269.6 874546 550703.5 486088.4 1820450.2 625379.6 676532.6 513882.1 539473.1 1486326.9 677714.2 1000975 591626.3 705870.7 866731.3 855458.7 571159.7 1161371.8 646814.5 3715638.1 994662.5 2239568.1 862592 4868338.6 640583.5 2573239.9 1132676.1 1954657.3 2304916.6 1005647.9 658726.5 3584768.2 484293.2 516199.5 4019197 1915081.4 2912002.3 239656.7 291529.9 259978.9 2393274 0 167426.1 509119.7 1284207.5 212329.1 712756.6 460952.2 272432.6 499638 445313.3 1523139 2083911.8 777755.4 91539.9 2069090.8 1152296 2038319.1 728566.2 2384859.4 1342513.7 3410624.5 2114007.3 2415979.9 3738742.3 2501802 2050374.4 381318.7 539425.8 509000.1 2902804.5 246890 2244010.3 1564694.7 1926234.6 507542.4 591354.7 1525384.9 2028533.6 344479.8 1901725.1 217054.4 3061665.5 3866177.2 3754666.2 4146518 3605813.3 321290.1 2502758.6 499189.4 1666508.3 2279456.3 395824.2 1779766.1 1933092.7 355444.6 1735516.6 1597895.8 246997.4 1601912.5 635497.3 3104627.2 1591242 1586519 2693717 2694718.7 1530897.9 2862746.2 3307192.4 2012070 1965881.3 287480.7 1906146.3 3077000.2 175736.1 4378157.5 1458756 1802872.5 1352575.5 1341830.7 1397656.2 273698.9 244204.2 464825.4 665073.8 164222.8 248262.8 174529.4 1800372.5 163418 2175820.7 5776.2 1482106.7 133.5358_99.8 - - - - - 133.5358 99.8 4 133.9302_91.9 677825 592087.1 0 452956.5 444046.1 477260.9 900724.6 537230.9 790342.7 556185.1 512750 866361.2 905755.3 783419.7 833587.1 745642.3 512990 924500.3 575052.4 746594.9 1220620.2 824256.5 577433.1 588609.1 866585.4 0 0 877964.5 1439075.4 517143 877184.7 915195.9 454229.5 540245.7 589208.6 434540.2 729439.2 608009.7 766323.7 514383.8 484058 0 1057326.4 0 490179.1 481967.1 0 0 0 412329.1 0 0 0 0 0 0 1139198 0 768600.9 918153.1 480548.5 711092.3 0 1057388.5 0 0 0 676084.7 1076445.3 764091.4 932569.4 870322.9 609409.6 0 0 0 0 680279.6 446102.2 0 470799.9 0 892296.1 525308.9 549749.6 479048.5 576173.9 773952.1 516290.2 520266.2 886326.9 514518.4 418977.6 525265.9 386452.1 566886.9 869951.4 1179446.2 0 0 0 0 0 0 948737.4 356088.6 495908.1 441127.2 527016.2 0 945369 0 688919 587640.5 575874.9 808480 964960.1 534452.5 818948.1 0 556724 1325094.8 637658.1 238736.7 473503.3 941663.6 354159.7 811346.9 727340.2 1035825.2 888741.2 505017 871726.8 729497.9 580840.2 578765.5 923222 0 822384.1 935874 665015.6 687261.8 908314.5 649239.9 580662.1 872347.6 0 0 0 0 0 281903.6 1334664.2 637665.5 572318.4 1086483.2 952022.5 589121.1 515396.8 887114.6 597930.6 850758.5 738126.1 620536.7 683146.8 605418.8 739371.7 656672 949211.9 604650.6 618928.3 617879 1058350.1 0 411070.5 602986 650176.1 728980.3 555762.5 1039443.9 504883.2 491778.1 621101.2 584135.9 804012.6 541200.7 959147.5 481659 638892.5 672006.2 480500.7 704798.3 441419.1 222331.2 652138.7 609089.8 0 0 0 0 0 0 689945 739037.3 0 1010534.2 585130.7 781158.9 640809.7 707037.5 0 764013.9 0 0 629943.5 738584.3 821982.1 601659.2 601865.7 913135.5 815956.3 847051.7 0 0 0 578411.4 644387.8 651325.5 735386.2 569358.5 671580.1 649104.7 578308.5 371848.9 0 551517.1 639230.4 851703.2 637964 1131910.1 698099.5 992073.6 511129.3 573536.8 388385 0 443637.6 133.9302_91.9 - - - - - 133.9302 91.9 4 133.9681_121 3967975.1 4934515.8 1057578.9 6768660.8 6389195.1 8215494.3 5041510.7 4757699.4 4715896.7 6555656.2 5660887.3 6018545.7 5784894.7 6654211.6 6016228.3 6580683.9 6148625.7 6022276.2 5594661.5 5467266.1 4481895.2 5856228.6 6226841.9 5558210.1 5614338.8 6764259.2 4402406.7 5477420.7 5814472.5 4803216.1 3513131.6 6623432.6 5314855.5 6543098.5 7350865.2 3735936.1 5231342.6 6130924.8 5615982.2 5124684 4658505.7 6136732.9 5846115.8 0 4406790.9 5251913.7 4735740.8 5537451.4 5430781 4159896.6 4971575.1 7500634.3 0 3514696.7 4496894.6 7310813 4881695.4 5193977.1 7045972.3 4893825.9 5340790.5 5242985.8 6025586.8 4813139.4 5384349.3 5717762.8 6496946.4 4732681.4 5487370.2 4610521.4 6045702.8 6326461.5 5290271.1 5832083.3 8772602.1 5953603.1 4151311.5 4063473.2 5096497 4668878.2 5264658.5 5137818.9 5461645.6 5600930.9 5956779 4049069.7 5670589.4 5224932.7 5050884 6413025.2 7755254 5994528.5 3271775 6196672.1 5469645.5 5921255.4 4510587.2 3948787.3 6103441.2 5128510.4 7966005.8 5040617.5 7175374.5 7246127.3 7440458.3 4982503.5 6247853.7 4477178.7 7005255.2 6165472.6 4830662.5 4513431.8 6580725.3 3963854.4 6423471.6 4487496.2 4932101.6 6015348.2 5360833.6 6434788.9 6040923.1 5813662.4 6106339.3 6715065.4 3885346 5538935.4 4720904.1 5462190.6 5407680.4 3930796.7 6776819.5 5950864.9 4445748.4 4914035.9 5653722.7 6618328.5 4349641.8 0 5582848.1 3525374.3 5512926.9 4277407.7 6364476.4 5254749.1 5447961.4 5913045.1 5689869.9 4245882.8 3478829.2 7869887.2 7283765.7 5470793.2 6986973.9 3245449 5356156.4 6834914.6 1582645.1 4913709.9 5370186.7 5337985.7 6650030.3 5948950.5 7475365.1 6066612.7 6562346.9 6378187.7 5482257.2 5450020.7 5679990.5 6391566.7 5470045.9 5373797.1 5510142.1 6628954.9 4869047.2 5053372.7 5347140.9 4245310.7 5173351.2 4958961.5 5625579.9 3612225.2 4809175.9 5253729.4 5593670 4203779.8 3806264.9 5395129.3 4648924.5 5252948.7 4539520.8 4527039.9 3552152.6 4472361 5812604.6 6246046.2 5889762.2 6017526.7 4589245 7167208.9 6792807 7934665.3 3889887.8 7506082.6 0 3929516.1 6716741.7 4299669.1 4073240.5 3583749.4 3214270.5 4804306.2 6009479.3 0 4818483.4 4903911.9 4612724.1 5350908.3 5959089.3 5681369.4 6092520.5 5660716.2 8137916.9 6068340.4 5356261.4 5002318.9 5376183.9 4987233 4503458.1 5382309.3 5294018.6 5225035.9 4665646.9 5605322.2 0 5895975.2 5303386.9 5235481.2 5815038.3 5802778.5 6085436 7570544 5737053.1 4701001.4 5002633.3 2877432.2 5736619 133.9681_121 - - - - - 133.9681 121 4 134.0188_66.9 116057728.4 202281621.8 128224920.9 128446590.5 101080539.6 136250008.1 141568454.5 176406946.4 91763553.9 80112741.3 87391250.7 77713535.7 120905565.2 111372112.5 112903249 117148890.6 136748720 125774110.8 77456855.6 175468456.4 118006170.7 146607614.2 127194832.4 115672603.4 126603891.4 132432260.6 128329230.4 73430019.1 176209418.4 101464588.4 147727732.1 193403058.4 100889478.3 62865560 128124124.5 98098246.1 148582495.6 116680674.8 143959086.8 126456215.3 69909545.6 85642352.7 117537233.8 143230785 72895895.4 128503333.7 156196852.7 140639529.6 122644252.2 119067243.3 196043497.6 209887637.6 152153949.1 148813513.8 102084979 107285849.2 105995582 115688282.1 94780048.6 187009975 161643384 120033044.8 128350544.4 104670759.3 151781224.2 111809010.5 205310773 85510480.3 92961110.8 131893462.9 102704012.5 119989503.6 121242588.8 116304933.2 136551405.2 135112443.2 95487227.2 124837726 174165078.5 108533032 185249653.2 117956563.4 123722876.8 92064583.5 90740502.5 178110869.1 95072276.2 78705657.6 178900250.9 79832026.4 119530023.1 168605829.1 111706979.5 87676355.2 103712746.6 157121330 121353884.9 110523891.1 107164573.7 173019841.4 182149734.9 121759920.4 117342914.9 103382213.1 116144705.3 99590689.5 105962721.9 121194544.9 145835756.1 143955198.6 129918152.4 116758095.4 151370294 141012402.5 119428286 88462218.8 97609564.2 91250695.7 102817317.5 105451141.9 146561328.8 141430852.3 121694907.4 121460114.7 98857435.1 126691881.2 131465696.9 121078941.7 91242871.9 119407961.1 90055123.6 93230882.4 152515702.8 122712146.3 98258764 95234564.3 92594933 52846172.1 120520601.6 120199850.8 161266706.6 88172782.4 149068797.1 119204761.8 162979177.2 187112334.6 168537417.4 163671207 260049607 189368975.9 145457783.9 60683608.2 171758289.9 79045698.6 98662916 93734820.8 117104691.8 124353018 132680222.3 145327977.3 111227123.8 142708156.7 105724410 97353195.9 119716344.8 98182101.8 119080683.1 119967313 124334760.7 134412724 102856101.7 111010393 95788870.5 158113835.4 59338509.5 115808530.3 134605745.7 167406403.2 105317673.8 137057613.3 145571581.2 78761199.8 125190449.2 123122530.5 172533508.6 168959854.1 86575900.7 98763891 84319436.9 112149947.1 126735681.1 140264529.1 164725778.7 204284808.9 97423447 96152560.7 144044779.7 84139838.7 191279744 215502593.2 119449193.6 114100741 120178276.6 139308838.1 110782128.2 130329607.9 163678516.3 129174847.2 90657187.8 102376211.6 153007789.6 158388621.7 107400588.6 216351721.4 157258912.8 138912905.8 103503003.3 103624677 93610790.8 121663720.5 132993261.3 183467010.7 137091208.5 134918915.8 140514273.3 145484338 106471970.8 139023024.7 94323564.6 121774599.6 116241461.8 126125540.1 84735095.9 88698018 48940579.1 109597082.5 95114700.6 115806971 83961606.4 114511822.9 120436667.1 159470030.8 103042399.2 107910750.6 97851200.6 172103825.8 96588782.5 134.0188_66.9 C00041;C00099;C00133;C00213;C01401;C01537;C02116;C11488 L-Alanine;L-2-Aminopropionic acid;L-alpha-Alanine;beta-Alanine;3-Aminopropionic acid;3-Aminopropanoate;D-Alanine;D-2-Aminopropionic acid;D-Ala;Sarcosine;N-Methylglycine;Alanine;2-Aminopropionic acid;2-Aminopropanoic acid;Urethane;Ethyl carbamate;2-Nitropropane;HMMF;N-Hydroxymethyl-N-methylformamide M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=QNAYBMKLOCPYGJ-REOHCLBHSA-N;InChIKey=UCMIRNVEIXFBKS-UHFFFAOYSA-N;InChIKey=QNAYBMKLOCPYGJ-UWTATZPHSA-N;InChIKey=FSYKKLYZXJSNPZ-UHFFFAOYSA-N;NA;InChIKey=JOYRKODLDBILNP-UHFFFAOYSA-N;NA;NA 134.0188 66.9 2;2;2;2;2;2;2;2 134.0352_53 927999.5 0 0 0 774066.8 0 869360.4 1187139.2 1086282 22856494.7 266095.1 695968.6 821133 1111625 929276.4 998802.8 996615.2 945087.4 575180.7 866136.3 879760.9 894120.4 769341.9 621983.2 790768.1 347342.8 0 355903 1094377.1 338986.8 1128712.7 2264336.7 531763.5 0 982245.6 586355.5 0 26917378.1 1063748 835784.2 888815.3 647983.8 30191328.7 916464.6 833315.2 961777.1 937032.4 1108346.9 343053 396345.5 736166.1 0 0 681958.7 1059727.2 939545.7 1540641.1 0 956180.9 1505874.6 1449803.2 1948130.3 1088793.9 1007027.1 1487699.8 952791.2 0 44932979.7 1004944.4 1135852.9 2015476.8 1196502.6 1603666.1 0 758831.1 1233565.2 1034914.9 1359217.8 1304071.3 1146449.1 1193233.5 1206283.9 894017.7 1097935 1824920.5 1505913.4 1941166.7 1147640.5 1541351 977104 0 1152471.5 1131222.3 1023191.4 1075640.7 1195708.4 1271578.7 770908 696840.1 668405.1 8106957.8 375972.3 102730.9 1270773.2 1558525 1231373.3 1788184.5 2039354.7 1866629.5 3609509 2093144.3 0 3382899.8 2117211.7 391636.8 0 1633703.4 1720768.1 1337513.1 2384307.5 2659128.9 2720222.8 2810587.2 247636.4 1088353.5 2412119.1 80446.7 2326059.4 5860374.8 3333749.4 1834164.3 1338829.8 2457561.2 2245788.9 1705931.7 979645.6 1969399.3 0 2488215.3 1773373.5 2216318.5 878399 2866271.4 1902940.6 1244646.6 1919776 600530.3 3203240.4 10691771.5 428742.2 723235.7 1540276.7 1512766.9 841109 610587.7 2235375.9 1641810.2 0 1124924.8 1215344.4 1460259.6 1753896.4 765012.6 47067984.5 1157200.5 1122651 1426953.2 1163181.6 1583333.4 1443747.4 2451924.8 1369227.8 1474276.1 712950.9 1168678.4 1491344.3 967576.3 1412624.9 1163061.4 1381749.8 1706034.7 1016917 1390944.9 1725404.4 1911653.7 1824059.8 1354870.7 1419985.9 990950.5 1593689.1 1471578.2 1609249.6 1565561 2139762.9 1385520.1 1134599.8 1617533.4 517434 1238049.4 405545.6 1065438.1 727335.3 3149006.9 0 0 3223649.1 2360161 3239509.1 2283889.2 838945.9 1403555.4 1499440.2 2643183.7 0 2825830.2 2385139.2 3797339.8 1988867.3 912984.4 2792327.5 3126921.7 3102835.4 531024.1 191301.2 0 3371661.1 784955.9 2231388.4 8082229.8 4327704.7 2570217.7 2037222.4 1196749.9 6565993.5 0 2579361.2 2600592.2 1787064 770418.8 2852356.2 1762513.3 0 2820751.1 235386.3 460628.9 0 2019143.2 134.0352_53 C08506;C18252 Methoxybrassinin;Phenanthrene-45-dicarboxylate M+2H;M+2H Multiple InChIKey=KFZBENSULWNJKD-UHFFFAOYSA-N;NA 134.0352 53 4;4 134.0418_78.1 8850495.3 0 151946.9 0 2814231.5 5223441.6 4562350.5 1552997.2 3001226.9 4052553.6 0 6288221.1 1033498.4 2683999.1 2369765.7 2994025.3 3994025.6 2132964.9 3951438.2 5917687.1 5073536.5 7024781.4 3286163.7 1679488.6 5659269 0 0 1114557.7 12942186.6 1150959.1 4339939.1 8647388.3 2465451.9 5544651.6 4374793.2 4421961.3 2715422.7 3734628.2 5577635.2 1987177.9 1495330.3 6026773.5 8244951.1 3735264.2 3595312.4 5438173.7 4956322.1 4942866.7 124393.7 0 0 430141 196141.5 0 4253479.1 3649585.6 3558469.4 0 4379890.5 5097880.6 11517643.4 807610.4 5727495.7 4734376.1 10611440.2 2944837.8 7665777.2 2184832.6 3859966.7 2678292.5 0 2149793.7 4817685.2 9209424.2 0 216926.4 2783842.7 2613549.2 4229573.7 3929459.6 3410377.6 1406693.9 6444740.5 1651106.4 3074709.6 8368596.4 2446537.3 3551452.2 4009504.7 2732017.7 2674993.3 1575429.7 3709346.9 4284079.4 1899157.1 4939767.7 3688807.1 458449.2 876659.2 809212.6 508322.3 1904227.9 2117403.7 4906974 6908599.6 3819151.8 5372701.1 3113098 5158232 4434648.4 2754590.2 3389140.2 4158598.9 5894596.5 3221567.9 3204738.6 3184600.5 2063257.1 4054059.2 3799299.1 4128863.4 3168610.1 5166801.6 1132907.2 4326912.2 2729473.3 4275110.1 2963560.9 2810649.7 3165860 4035654.6 3110191.3 4916822.8 2774864.1 2639615.9 2190238.6 2739588.4 0 4674605.1 3613863.2 3775727.8 3708950.9 3467680.1 3143065 4619992.9 2866779.6 707237 1242541.5 2111140.4 1709844.2 894687.3 0 4401471 2267171 2413062.5 2036556.6 4479695.6 3278868.3 3869926.1 5231068.7 3619112.4 3760696.2 1821733.5 2343721.3 2099423.5 5588195.8 3801599.4 3745165.6 3116868.7 4281361.4 5124295.1 3847600.4 4690087.1 989415.8 817852.1 2557045 2676124.5 4949121.2 3964175.4 4409864.3 3815827.6 4558190.4 3804418.6 2993518.4 3760668.8 4220103 4603901.2 3846077.8 4598752.4 3644195.8 4291767.7 4064006.4 5167211.4 4891656.3 5420577.7 6188458.7 1139837.2 1154545.5 864886 2683464.6 2555083.9 2654771 2975850.3 2667445.4 2857479.8 3158378.8 2930202.7 3259323.5 3082386.4 2837953.1 2996438 3053600.5 3117690.3 0 3061633.4 3186487.7 3116254 3055709.1 3037439 3054126.1 3015918.8 3299287 2490092.1 2652081.7 3019382.2 3043463 2860746 2687336.3 2915131.2 3155132.3 2984326.6 3037066.5 3069653.9 2725493.1 0 3023032.9 2968243.6 2875857.1 2714104.4 2894507.9 2814738.7 45482442.6 3050255 2523693.2 2535914 2551447.7 2991110.2 134.0418_78.1 C00627;C15556 Pyridoxine phosphate;Pyridoxine 5-phosphate;Pyridoxine 5-phosphate;Pyridoxol 5-phosphate;L-34-Dihydroxybutan-2-one 4-phosphate;1-Deoxy-L-glycero-tetrulose 4-phosphate;2-Hydroxy-3-oxobutyl phosphate M+H+NH4;M+2ACN+2H Multiple InChIKey=WHOMFKWHIQZTHY-UHFFFAOYSA-N;NA 134.0418 78.1 4;4 134.0448_87.1 23472673.7 129299098.7 53311627.7 48634401.9 28825568.3 11013613.9 16004249.5 15245220.7 10643279.1 13636027.5 72647292.3 10153585.5 16550499.3 11233675.4 14807875.2 11742205.7 13240592 21817693.6 33769876.4 13659364.3 17840589.1 8524625.6 12110011.1 66523492.6 12486805.5 49897471.5 48026194.4 45531214.6 15407062.3 70831719.5 19183658.8 19992803.2 35122044.2 12382176.1 10034671.3 29221838.1 30189438.5 8608586.2 13092298.9 12424802.3 8676777.2 8969520.4 9377153.5 10273007.5 9891081.2 18815343.3 8944129.4 11590748.2 39757349 36987121.5 116719592.3 127178189.9 66644845.5 92597349.1 12078616.2 12392641.3 6288329 6807888.5 15874541.8 23870732.6 22567625.9 94843457.3 17457711.4 16501911.7 26162764.2 10695110.1 13712811.4 14215496.6 26876390.5 18577008.7 68208573.5 26591745.7 7542141.4 5630769.5 50684760.2 46104506.3 13783420.6 21199979.2 19704112.5 18866737.2 38434571.4 26258210.7 21336045.4 17922071.3 9724605.1 6161112.3 9104069.2 16245818.6 17012609.7 35645398.2 10925308.1 25440961.2 43631045 6366663.7 16804471 11153946.8 19301591.2 36185143.3 55339248.4 81078479.1 68926038.3 55880524.3 36307824.5 15075617.2 21325913.6 19992381.4 21549894.9 36823774.5 18394200.4 25466788.6 17331824.5 17705364.2 17618964.6 18914885.7 44639608.3 10980527.8 21585298.5 40208080.1 23543708.3 14807155.2 16478064.4 42568546.9 17005240.3 38764675.7 16225202.4 19331193.3 16731964.8 15664593.9 32054255.4 20430548.8 15345083.7 46212935.5 14284165.7 15288443.7 18275104.6 46089795.7 17111367.9 13240949.4 21348415.9 15155064.7 14440541.1 9891768.5 20976851.9 12916059.1 17344380.7 24823768.8 39436553.3 47883600.6 189623223.2 103761835.8 50758453 12313316 15192607.3 19679747.4 12550736.7 6615191.7 15576616 13873625.2 23235171.6 11062649.4 11088507.9 14438925.7 27536218.1 8734562.9 25936516.1 11602061 11676744.8 13125421 30023884.5 19213717.7 11809034.4 10625593.7 12160933.7 58706122.4 18220452.8 30963012.9 51029124.3 19300983.7 19495531.5 13819710.3 43162636.6 52603003.6 10652334.1 17924760.5 35743097.3 15720210.2 18305035.3 27728444.2 24290273.5 19217689.5 12005744.5 18736475.8 16084622.8 38024671.4 16495476 12552263.7 49815958.4 32481840 154954447.5 117195408.3 24222971.7 21535946.2 14649382.2 15753343.6 8831713.9 15088910.2 21884163.4 16373194.4 19194986.7 52407614.5 24598124.4 17055572.3 23549754.9 7361914.5 47993335.5 16804908.4 9537744.8 26809090.2 8634287.5 10528416.5 34975845.1 23608287.9 50860054.8 40164873.9 20565943.6 13070101.1 55299746.7 21704050.3 8108231.6 18971845.2 22499468.8 64584963.1 3589428.8 5891631.6 88422548.7 8952364.9 10150050.9 18902038.8 44930686.6 13058775.6 1502498.7 1159329.1 11942867.6 35519390.2 32144174 105013034 24682502.4 134.0448_87.1 C16433;C16433;C16433;C16433 L-Aspartate;L-Aspartic acid;2-Aminosuccinic acid;L-Asp;Aspartate;Aspartic acid;D-Aspartate;D-Aspartic acid;Iminodiacetate M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA 134.0448 87.1 1;1;1;1 134.0578_82.5 3588001.4 1386299.8 935638.1 902996 2563525.9 2961042.4 3063230.6 2702490.1 4209746.8 3316076.9 2675637.8 2628570.2 2410719.7 2615248.8 3299644 2554513.7 2566675.1 2515756.5 2634138.9 3040513.4 3121914.5 4013104.5 2873270.2 1933422.7 2853862.2 978749 1050863.6 3114396.8 4988627.3 3279683.5 2792684.6 2989677.5 2010296.2 2109834.6 3438599.8 1995228.1 2005851.2 2553899 3367889.5 2446591.4 2172528.5 2964974.9 4130712.6 2927959.3 3213375.8 3867910.3 3660193.5 3635615.8 908162.5 956351.3 1448804.8 1549737.8 1676065 1618546.6 1991728.2 2838696.5 2998668.8 4450529.3 2680609.9 3845528.7 3777004.3 2859614.8 3797207 2075821.1 3759909.9 3498885.4 3633371.2 2816793.8 2988925 3129670.9 2276346.6 3001490.4 3864794.6 4182877 1214598.9 1238663.2 2364467.5 4661073.1 2994801.8 3322158.7 2393734.8 3428765.6 4021255.9 2447059.8 2634004.6 3259308.9 2509022.6 2398093.8 3714167 1826001.9 3259962.1 1778323 3077809.7 3358462.8 2796881.2 2561173.9 3147063.7 811764.7 902542.3 1063373.4 1335330.3 979857.8 975488.5 3044823.4 3158735.2 2176360 2759336 2916122.6 2613684.6 3969007.7 3838376.2 3282984.4 3849060.4 3531525.2 2382736.4 4998754.5 2282154 1364973.3 2376533.4 2647814.8 2938343.1 2103128.3 2493065.6 898605.5 2639069.2 3082627.2 4456517.9 2568195.1 1442560.3 2913415.8 2562884.9 2961328.2 3459977.4 3118487.9 2363990 2872714.4 2291095.8 0 3258933.1 2119349 2863005.3 2950223.1 3694154.3 2515447.3 2985857.9 5126101.3 1748507.6 1569521.6 2210275.3 1477085.1 1579780.7 433895.6 2433899.6 1852224.7 3930941.9 1673114.9 2421220.1 1947023.5 1762141.9 3662418.2 2465162 2840228.3 1423355.4 2355832.4 2488336.1 3867118.6 2748882.7 3571506.3 3444492.5 3021068.5 2565881.9 3858772.4 2629622.5 1669556.6 594833.3 2208625.6 2180890.8 4736226.8 3532399.9 3829191.7 3899017.5 2876771.5 3136395.6 2839790.5 3557897.4 2530052.3 2804838.2 3380972.9 3745116 2556142.7 2931109.6 2697352 2815792.1 3654580.7 2909437.8 3272971.5 1432557.1 1328965.9 1313037.5 1437134.1 1032998.6 934383.5 2997514.1 2805806.2 3054160.2 3203281.1 3975667.9 3909584 3405531.4 1918644.2 3847136.1 3865533 3773007.7 3669060.4 2873722.6 3114868.6 3775177.1 2936905.7 2580409.4 2888838.4 3044653.9 4253635.7 1146674.4 1089005.6 3543495.1 2976627.9 3150615.3 2425116.9 2636357.9 3508514.3 3005940.2 3551675.4 2360472.3 2223970.6 3212560.9 2672248.6 2510358 2488924.4 1683252.4 3072374.8 2846231.8 3581659.6 2287979.3 859123.1 790303.7 947713.8 2286930 134.0578_82.5 C02957;C06146;C17721;C19377;C20701 8-Oxodeoxycoformycin;3-Butyn-1-ol;Vinyl ether;Crotonaldehyde;2-Butenal;But-3-en-2-one;But-1-en-3-one;Methyl vinyl ketone;Butenone M+2H;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple NA;NA;NA;NA;NA 134.0578 82.5 4;4;4;4;4 134.0601_29.7 0 4343083.9 16289918.6 15276773.8 5912136.7 8172013 8419628.3 787433 395356.9 1985933.3 1114986.5 4256002.3 3105202.3 8018156.1 1172339.4 10081929.1 4975149.8 8801894.5 508940.8 0 4242122.7 0 5963814.7 7685781 3687977.7 17802991.8 17621416.6 991899.6 1868147 603955.8 3517947.6 477445.8 2605484.1 4265302.3 1949662 4217425.2 5736723.2 3882246.9 7752895.4 305592.3 0 4382135.4 2062686 0 2009262 2421803.8 6838451.4 9711185.6 17142205.4 16521992.9 6284472.4 4626806.9 14986026.9 17368171.3 4270718 1994566.3 1214525.3 810171.1 4384692.1 5286263.5 37912.6 7062542 1660752.8 1487759.4 1957575.5 6605470.4 130671.1 2291034 2496554.3 2523440.8 4310801.8 3056133.6 2964660.9 2135170.9 20780131.5 17797591.8 6249968.5 2451813.1 3779223.4 5056314.5 1319896.7 7172104.5 3137834.9 6977208.8 1312076.1 1163791.1 2890196.6 6373604.4 4593370.1 2629829.8 2552923.1 799587.3 429967.8 2842890.6 6248237.9 1504881.8 162068.2 16727521.6 17377102.2 5806766.7 6529362.8 18121584 17906835.3 5123578.5 5079156.6 3907244.4 2672131 2030622.5 1458802.1 4812004.7 5342870.9 3168604.7 2396504.4 1336307 2704341.6 2979309.9 2610750.4 3268019.5 3202178.2 2150888.7 790742.8 2730617.3 2235296.3 19117150.6 2917534.9 2696415.8 749316.9 2229943.6 1642284.9 1183501.6 2088378.1 5381972.9 1064670.8 3132056.3 3622087.5 6152636.8 7733233.9 926111.9 5973711.7 1183366.6 4247029.8 2367581.8 1518638.6 1980868.3 2244891.5 2972651.4 19700679.4 19753933.7 6755449.2 7090147 14284215.2 19604950.4 1325462.9 4135927.8 1905217.3 6536100.4 2108568.2 4067167.1 4106910 2135864.1 1140871.9 2548337.8 2325092.9 5335807.9 2677318.3 3652153.8 2283860.8 4725246.9 2627637 2576591.3 5842151.6 2415732.4 1394623.1 17770378.9 20701997.1 2558386.9 3307834.1 2757568.3 2782657.9 1157852.4 2044649.1 2579875.7 3308468.7 2940794.5 2910246 2579026.2 1448363.3 2394897.8 3013755.1 4030808.9 2613874.4 4069357.4 884846.5 903773.4 848385 3763753.4 20186533 14679823.5 7404477.7 5832195.6 17510643.2 17434462.6 385454.6 3715629.8 6918684.7 870309 15175578.3 2843181.9 1951642.7 3023468.4 1966314.7 6289504.3 1185118.7 1263924.1 3711415.1 2778506.8 2838125.2 2102064.7 1613885 7191390.9 342644.9 13287386.5 17769943.4 16664614.8 3004405.5 3897627.7 1999222.1 4150482.3 4219548 1787871.5 2865309.7 904803.8 1913608.6 3096689.2 200360.3 2282188.7 3164344.5 6295891.2 4970160.1 1610238.9 2257097.1 1278139.2 301357.2 14596283.3 14609093.4 6140170.3 1935694.4 134.0601_29.7 C00561;C02040;C02615;C03766;C05658;C12312 Mandelonitrile;Benzaldehyde cyanohydrin;(R)-Mandelonitrile;Hydroxyindole;4-Hydroxyindole;(S)-Mandelonitrile;(S)-Benzaldehyde cyanohydrin;4-Hydroxyphenylacetonitrile;4-Hydroxybenzyl cyanide;Indoxyl;1H-Indol-3-ol;Indolin-2-one M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=NNICRUQPODTGRU-SVGMAFHSNA-N;NA;NA;InChIKey=AYKYOOPFBCOXSL-UHFFFAOYSA-N;InChIKey=PCKPVGOLPKLUHR-UHFFFAOYSA-N;NA 134.0601 29.7 3;3;3;3;3;3 134.0634_214.9 2358996.7 2444913 2487470.3 1948928.5 2325993.3 1635870 1746322.5 1465692.5 2299460.7 1892520.2 3555915.7 1204528 847410 1543686.7 1136161.4 2540009.8 1317291.2 3565680.5 1625003.9 2826921.4 1050848.7 617779.9 2580493.9 1050233.6 2706249.2 2428058.2 1385955.4 1777995.8 1345807.8 1989779.5 1881288.8 3256201.5 873507.1 1617899.4 2293835.2 3689099.5 3172465.3 2823951.4 2845203.4 1722946.5 3625504.6 3853180.1 1220843.1 3932774.5 1503250.8 2148459.4 2834011 1255425.3 991984 4108783.2 3463383 1913225.4 2250242.5 2348182.3 1650588.5 881466.1 1758147.4 952130.5 2554976.4 1793244 1888514.3 1253145.4 2339652.2 2245274.5 1713241 1797792.1 1438954.4 1917949.7 757406 731560.3 4411694.7 2975158.8 3305755.4 1949096.9 4061219.4 3377965.9 2446207.4 1562954.3 3729697.2 2564049.7 2042770 2045147 2564027.3 3007326.7 1746117.9 2158971.1 1449950 1717332.1 1656825 1640910.6 2207920.5 1242174.2 2951570.2 2032044.8 3392141.9 4453472.4 1436524.8 2713716.8 3994083.3 4797942.6 3837789.5 6459966.5 4396733.5 2846906.1 3239116.3 2333480.3 2531935.1 1610390.9 1475493.9 1852181.2 1055939 1680690.4 1241283 1930022.9 1619051 2204687.7 2569193.2 1541399 1163554.5 1114149.4 1850146.2 1842291.6 1898311.8 3142842.3 1990883.2 2258016 1420305.4 1669599.7 2159403.4 2156003.6 1198219.9 1874579.7 1482695.6 2561057.2 1593091.6 1768901.5 1110811.5 1094249.3 2981161.4 2140209.7 1070412.4 1444664.6 1906504.4 2903883.2 1840477.1 2038474.4 2513794.1 2879714.1 3188139.1 1025958.8 3257964.1 2137941.9 1881392.6 3522807.3 2599469.8 666229.4 1882776 1514458.2 2279423.5 1774694.5 1924066.8 1510244.4 237327.9 2389700.3 1044347.2 3016593.3 2665488.4 2223209.8 2553177.2 1856360.8 1493995.4 2302257.3 1233798.7 5328738 2715707.4 1228447.6 2472189.6 1992371 2441979.6 1253930.5 3457469.6 3023594.8 1522432.6 993924.4 2655744.7 1039087 3418657.1 2146539.1 2086006.8 1023330.8 2034363.5 1728930.5 2270325 3549608.9 2026045.4 2228237 3150258.5 1916025.6 3442277.9 2457475.2 2694432.9 2791180.1 1012334.8 909616.3 2224684.1 1468538 1286303.1 3936121.7 1477035.5 2311395.5 2627342.6 2246482.1 2710940.6 2627620.8 1570795 2218477.9 1152455.2 1112554.6 2335890.1 1819999.2 2003512.4 2275836.2 4230644.7 2970629.4 3606856.8 2243567.1 3412218.4 2402303.7 2249146.9 3044781.1 1707620 1890617.8 2484521.7 1781450.3 5562001.8 1946113.8 2016703.2 2870159.4 1479639.7 683678.8 1460984 4961594.7 2121778.7 2379860 1265366.4 1819004.2 1707947.8 134.0634_214.9 C17241 4-Methylthiobutanaldoxime M+H Unique NA 134.0634 214.9 3 134.0635_17.1 783652.1 979633.5 949481.4 745251.1 966455.6 1525271.9 811890.4 1134031.4 1294608.3 1171018.6 1102746.8 917191.7 966641.9 971762.5 1307415.2 1001124.3 1356276.9 1473656 763055.8 988512.6 896506.1 2525161.8 1197131.6 1428530.1 972271 944957.4 1323134.8 1525791.6 1151392.1 875327.8 1028390 1460646.6 1609225 1499844.8 1371902.6 1553039.1 1172179.3 1500828.5 1857573 1782900.2 1599961.4 1674437.6 1505800.8 314435.8 954158.8 924612.2 1284432.5 1574357.3 579027.8 800520.1 1701114.8 1271832.3 1203914.6 1198328.6 1290012.2 882216.7 677870.4 1130820.1 1123345.2 1244327.1 1442572.5 686256.6 495094.5 841726.1 1127102.6 1352756.8 1190453 1523482.1 1493420.1 907869.5 940247.8 2183590.6 2279964.7 1310562.7 1271598.1 1297758.3 1592333.2 1673333.5 977730.9 1491272.8 1692311.7 724806.1 1639949.5 1848679.4 801469.9 1226894.5 1298291.6 1049028.4 1509207.8 686626.6 1191917.6 660237.7 811337.1 1226610.6 1328632.5 1081460 1852992.2 1252850.9 558435.7 1402449.9 1642907.6 1867234.9 1485365.9 2277695.9 1800521 1489371.8 1354646.7 909043.8 603869.7 1280466.8 1364311.1 1177816 1346944.5 1344332.8 1192318.6 1036245.2 1060667.1 925823.8 1400240.8 768059.9 1032339.7 721927 1746693.5 1160378 670040.5 1045407.6 1358704.9 699128.2 694514 1245945.5 932614.6 1572958 1239789.7 1112586.8 1137321.7 1163996.5 397579.9 1597213.1 717989 1098923 1228277 1200237.7 671085.1 735465.1 872654.5 1042749.4 1290688.8 1310520.9 1668450.8 1781471.1 487481.1 900435.9 1337668.1 1383490.3 1129040.5 991083.4 1299132.7 1042719.8 1257691.5 1674804.3 1365543.5 1386347.7 971839.4 1441628.1 1227358.6 1052895.1 626838.6 1588558.6 1043363.1 205776.6 871824.2 1218042.4 1536459.5 1265062 505503.5 982258 1095085.6 1118248 1162342.9 1332680.3 1705855.8 1849878.4 1433122.4 1535072.9 1493353.9 1871579.4 1622389.6 737376.6 922482.1 1623150.1 925905.2 1275001.4 1462998 1306787.7 1424826.4 718645.3 1199405 958519.5 2118039.7 1130923.3 1495071.6 950830 748255.8 1307158 808389.6 1436058.2 820719.7 1245258.7 1147359.2 721676.8 1682076.6 1138260.6 1475548.3 878593.2 1749719.8 881199.2 1034097.8 1187336.5 1400777.6 1114752.2 1898323.4 2195431.5 1081689 1094903.1 1503853.5 1076114.1 2015235.1 1192670 1242832.8 1403414.6 1555010.8 1582442.4 1159284.8 1581992.9 1802055.8 1554112.2 1336405.4 486325.9 910321.8 1434929.3 1366315.4 1672484.7 506214 1400003.3 495272.2 1703893.5 791577.3 134.0635_17.1 C17241 4-Methylthiobutanaldoxime M+H Unique NA 134.0635 17.1 3 134.064_80.9 23502549.5 9317824 7759286.9 7821945.5 21358474.3 19864773.1 20003259.5 16716215.4 26027560.3 20755082.5 17379079.3 17502758.8 13808926.3 18881120.2 21113638 15671804.8 15964382.8 17774607.9 18263365.6 20898249 18936299.4 25806228.1 18430953.1 12645120.9 17977305.5 6819919.5 6865975.9 19170533.3 34726438.6 21025834.6 17516387.2 19768653.6 12355591 13599884.3 24422519 12132537.7 12815984 16338837.8 22296566.4 15002163.4 13385984.8 17281482.4 22609748.1 19677417.3 19925077 24324822.9 23798495.8 20953650.2 6233514 5573856.3 10729478.9 12849888.6 9985053.8 9149842 12887430.3 18038786.2 18679009.5 20415935.4 17065685.6 24465230.4 23482075.7 20556720.8 25478722.1 12404348.1 23024823.4 24569205.3 24249269.7 16310668.3 22696776.9 19105516.2 15426974.4 19558590.9 24100405.1 26587040.2 8096276.2 7635144.4 16259603.8 31516899.8 19957938.6 22966974.4 15994739.7 23209525.1 29000394.8 15959308.9 16700054.5 22346164.2 15925949.7 15531034.3 23989293.3 12832620.1 21868385.2 12243001 18741405.9 20151147.9 17344159.7 16215161.1 19352494 6078744.6 5985326.8 8239332 9178371.1 5859410.3 6110943.8 18353594.5 18468062 14117052.4 19309194.2 18304782.6 18559270.7 26962561.8 23964155.4 21497873.8 24451530.6 23825232.7 17123072 19121505.5 15300547.7 7767449.3 15187041.1 19202556 19528014.8 14519852.8 18491871.9 5823832.5 17777479.9 20490336.4 37458617.7 18347012.6 8942776.8 21062621.4 16124668 18405516.8 22857066.6 20182322.5 15208578.2 17141006.1 15438556 15793100 19965084.7 15708316.5 18853719.9 18601200.3 21945915 15587517.6 19175267.6 30506504.4 11493911.2 10971014.3 16308482.6 10135131.1 10867077.7 2887960.3 16893412.8 12065475 17622813 10748298.8 14967420.8 12415041.9 11066956.7 24603254 18274200.8 20731956.1 8771918.6 15063228.3 15895438.2 24385272.5 18363554.7 22092764.6 21312995.2 20231293.3 17677553.2 23980629.4 17907714.6 11012491.8 3953898.7 14660441.2 14106663.3 31017696.9 23670932.9 25778677.6 24810885.7 18143545 18819362 19355180.5 22009790.2 15914268.1 17460211.7 20622461.6 26219023.7 18069651.4 18861827.8 16953258.2 17760028.7 23233022.8 17824595.3 20879835.6 9560550.4 6291216.2 11065835.7 8907629.1 6770679.9 6460414.7 20588533.3 18767027.2 19248489.2 20730560 24943551.1 25125915.4 22606205.4 12505218.6 26135948.5 24882946.1 25986038 23955952.8 20731069.5 24575295.4 24294226.5 19778512.9 16465780.2 18960004.9 20050024.5 25651619 8639841.2 7800151.2 21665051.7 18688494.2 20600481.5 15605778.4 16022454.4 23101351.7 20390048.4 21382751.2 15156554.5 14113751.4 14904668 16490692 16076485.3 17428808.2 10904792 19754437.3 18505048.4 18196522.8 14626137 5450299 5642606.8 7057882.2 13942611.3 134.064_80.9 C17241 4-Methylthiobutanaldoxime M+H Unique NA 134.064 80.9 3 134.0699_71.4 1286371.7 1251928.9 1808583.1 1201032 1000453.5 1805940.6 713406 1948152.2 1411892.1 762325.2 1397693.8 226535.2 964368.9 624637.4 1150469.6 956885.4 1285146.4 1276220.1 1418647.4 1025588 551272.7 1186434 597735.8 594992.7 1629355.1 1263557.8 1310471 1937708.4 1571064.2 1649560.5 1218527.8 1861410.1 1368930.1 234690.5 802933.6 1437133.7 708266.4 1422149 2173812.9 891838.2 247318.5 242416.3 1373065.7 933110 647255.6 1456968.2 551857 1754784.2 1201268.7 1191627.6 1171913.3 1390948 1525074.3 1361964.9 1044029.6 897635.6 2274382.3 3025715.6 721505.1 1188183.3 1505306.6 1110455.7 894825.2 1013425.8 1500185.8 1743608.9 1507283.2 1335069.2 816557.6 817048.7 1031955.7 778873.5 990736.8 954207.9 1222798.1 1299430.7 483227.9 1225237.3 1207433.9 2739440.7 1344296.2 2482720.3 1032387.7 1236046.7 861321.3 1434784.6 847193.4 845916.5 1156825.7 1179825.9 1252203 963523.2 860767.8 729167.7 1430432.7 914573.9 567949 1068978.9 1017762.9 1101325.4 1987302.6 1242375.3 1236504.7 1029383.7 1395861.5 908439 1489334.8 1724460.7 1251776.8 2184227.4 1433382 1352553.3 1366073.7 825173.2 1108454.9 1019813.4 1449844.2 584439.6 844670.8 841293 597864.3 1054739.9 1374695.9 1172482.3 582515.8 174718.8 769210.3 1250313.2 280622.6 1503067.6 655906.2 786450.9 1628268.9 1509318.2 693279 947373.7 930619.7 0 946287.6 1182219.5 1262017.6 1135344.9 638768 1095939.1 1326036.7 503936.6 1921624.3 2122424.4 2142002.8 1119439.8 2093730 539503.3 1314786.1 647366.6 1262528 688514.1 317016.2 1337266.8 1068039.6 1025759 1721381.6 827779.5 727072.5 699897.2 1270168.9 1559240.6 431979.8 398615.2 1385990.2 391955.2 720041.7 1061027.5 1438956.6 1564557.1 598091.9 1307080.2 1123922.3 1208939.9 1694414.1 808284.9 1073186 1470667.3 1100672 1524136.8 1048926.2 2681183.2 952073.6 720231.5 1731306.8 937508.6 946003.1 2183948.6 1868959.6 1204578.3 994804.3 743358.8 1270809.8 1293946.1 1474471.5 1123119.8 1165161.3 1324551.8 1024478.6 967483.9 1021630.1 943761.1 1026127.6 1944993.6 1290566.5 1096271 1032575 1094581.3 3331793.9 902221.2 915023.6 1536481.8 1200759.6 1780275 937500.9 1041913.9 1476476.6 1073528.1 1383903.8 1408624.2 989000.4 1530007.4 1127824.9 863423 485946.4 797268.4 1425261.7 933791.3 837415.2 408230.7 0 218599.5 2023124.3 1144819.3 853631.4 1363548.7 1278084.9 1010167.8 866174.8 952883.2 1076382.6 894078.2 836604.7 134.0699_71.4 C01015 cis-4-Hydroxy-L-proline;L-Allohydroxyproline M_[+3] Unique InChIKey=PMMYEEVYMWASQN-BKLSDQPFSA-N 134.0699 71.4 1 134.0812_67.9 13815801.8 11289625.4 9202030.7 6666022.5 7356431.2 6982447 12651376.2 9103436.5 15778107.1 5791214.4 14411508.8 10114754.3 7290176.5 6443522.8 11474565.1 6550660.1 7040610.1 5080663.6 10652286.4 12235060.1 19633035.4 11190121.6 9354232.6 7684869.2 9696718.7 6991505.9 7827967.1 12872625.9 13015362.6 10830579.2 6790358.6 8180806.7 9831084.6 16497086.4 10881966.5 10600608.8 3636841.9 7448676.2 8371918.4 5664830.6 10180023.2 6342131.8 8788028.8 10815543.1 5041459.4 13770891.4 9623747.7 8480261 4424192.6 4340887.9 7540238.1 10681762.9 9479441.1 8887548.8 7295471.5 10053472.7 4524773.1 6162647.3 11234175.6 13938695.8 7505912.3 11557173.9 13110590.1 7775435.5 6879173.9 13120938.7 14518740.2 11394358.8 12782593.8 12069134.6 7337937 9059540.4 10359805.9 18992347.3 8001028.8 7617503.9 9481852.7 15238519.2 9603519.7 12071130.6 11190573.3 14854393.6 15732265.7 7909861.6 7023778.2 13229295.9 6554271.5 10678966.9 11529905.3 7029341.6 10356227.2 7603866.2 7269035.2 15003639.9 7214175.4 8432051.7 18102796.2 4771054.3 4371848.4 6321277.7 6690437.2 5914924 7030808.7 12060223.2 9536831 8651321.7 9758848.8 8769842 4929598.5 13373190.2 13283276.9 13749941.6 12467477.3 14296158.4 11670785.9 11168448.4 8425976.8 4542095.2 7618055.2 9013285.1 4799461.1 8037796.7 5100458.3 4026513.8 7267841.3 7626928.2 17000464.5 6139995.4 9399538.9 6517915.5 9414977.8 12252186.6 12007429.9 12666650.3 7268733 12323248.1 7723294.2 3959525 9890411.4 6579789.1 8479879.7 11689461 5843978.1 8477080.2 7605454.4 15522046.1 13361901.5 11726638.4 16707686.1 8464906.8 10877981.3 2613742.2 6455625.4 7868306.4 10695748.7 5228836.5 5263259 6440278.5 5897659.3 10928239.4 6456461.9 6676913.3 4020614.8 7809984.7 9259901.8 10891539.9 7721690.2 8497580.7 12080186.9 9670164 11880299.8 10972621.4 8644152 10042632.4 2908703.2 16700198.9 7705763.5 14230814.4 10864002.1 15701909.8 13726997.9 7345690.6 7111499.1 17912441.9 7938138.8 7916055 17057778.8 10353598.4 12234083.7 7035356 5812608.7 8467531.7 8643181.2 8273589 11280927.7 11961192.2 10897374.5 6838158 7424938.9 7512988.6 5803840.3 5046950.8 8310507.9 9853158.7 13420473.7 10564743.5 14116092.9 11822693 12929476.3 6686234.9 15477457.2 16478459.7 8162508.4 10484904.1 12638178.7 16848541.9 13428850.8 7570083 8967371.8 11557941.3 9265408.2 10725449.9 7251432.7 5882141.2 12337807.5 11649371 12157734.2 11672269.1 10236987.3 11795760.8 4395178.3 9225732.8 7685635.7 8573789.8 6724554.5 10170048.8 5590711.8 10408932.6 3819796 6717413.1 8558468.1 4171662.1 9379959.5 3612324.3 3854108.5 5214647.7 7173086.3 134.0812_67.9 C20313 N-Hydroxy-L-valine M+H Unique NA 134.0812 67.9 3 134.0908_104.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 421367.5 0 380330.3 0 0 560768.8 382383.3 0 515429.7 591069.7 374267 934401.2 1361054.8 374337 1550138.8 487193.3 1758763.9 1028000.8 0 1264596.4 1486705 1119931.8 402514 738696.3 1569566.3 657234.2 542179.6 1016101.5 1204248.5 4644931.6 3854971.4 851609.2 2854010.3 881703.4 946798.8 767955 513315.8 479743.6 823612.6 558328.9 842060.8 597840.4 515678.7 605735.1 972392 604060.1 1155858.9 837412.8 980186.6 854140.9 458092.1 609030.8 953292.4 1041115.3 1010466.3 794917.2 823101.2 516546.5 751671.3 792413.1 901002.9 662077.3 485941.2 720919.6 840965.9 712320.4 812095.6 644426.3 717908.2 1019249.7 523104.2 649233 753319 775864.4 475649.1 423011.6 713442.8 977678 2580628.4 1375548.3 1378537.3 1692024.2 1058813.1 1773510.3 846689.9 522576.9 1339899.7 1349367.7 1545178.5 237394.8 191538.5 933752.7 585740.1 185073 1098027.3 0 890490 1502770.5 250192.6 949607 1512403.9 1672056.9 1304472.3 204312.3 1023314.1 283916.4 2374278.4 545385.4 345347.8 557112.6 880390.1 903966 1226480.3 863093.9 696970.1 632905.2 0 1277455.8 975862.1 724020.7 417544.8 852165.7 552789.5 897370.2 1119825 1304289.3 0 1314159.6 4852136.6 828416.5 711123.2 1598848.7 640524.3 201248.5 696482.6 757332.2 375406.2 510084.1 840125 605402.4 163641.4 924499.3 1075912.6 1210256.6 456601.5 1266493.1 1579386.7 1328150.6 1044641.2 1492447.2 697746.4 160405.2 600881.2 589349.2 716649.4 711406.6 1140057.3 1662191.8 1244179.4 1787266.4 925668.1 457519.1 888595.3 1812668.9 434636.4 699417 895579.1 417413.6 1543535.7 1229956.3 460496.1 528080.6 1240598.1 583370.1 575959.4 1467494.4 0 763681.1 632958.1 0 1360974.7 475072 143959.5 1838342.2 45822.7 1393458.3 843762 0 842475.5 414460.3 495407.8 691167.5 835783.4 1302890.1 775956.1 1546975.2 1676398.9 765991.2 0 809036.3 1251054.1 0 954368.1 1110791.8 867345.5 1660547.7 1514392.8 0 1957938.7 1894162 1527097.1 1944544.1 864295.4 968311.1 1358714.7 1512165.4 896778.5 763710.4 1523014.9 1790205 2220196.5 1050884.6 0 2195635.2 1150245 134.0908_104.5 C14439;C18717 Tributyl phosphate;TBP;Difenzoquat M+2H;M+H+NH4 Multiple NA;NA 134.0908 104.5 4;4 134.0908_221.5 0 0 0 0 0 0 0 0 0 0 0 399704.1 0 0 0 240181 0 317125.6 384434.1 0 0 0 747011.7 738062 534246.5 0 0 1181278.2 767230.3 802780.2 1202511.6 1599110.1 885639.8 825102.4 1090876.8 1503049.9 913199.4 894930.9 1598391.3 1097257 0 856287.5 864570 1288904.6 1475189.7 1321482.8 1333130.9 1126718.9 1356892.8 838091.8 854749.9 0 1091772.1 1157384.1 280531.3 586068.2 642117.4 1328708.9 559207.2 837986.5 388219 1089493.1 520639.8 669995.7 155905.6 1029451.9 1159409.1 996032.8 840021.6 778117.1 1456549.7 1735889.1 1166177.4 1029956 1005842.9 1350718.9 1558482.6 883937.8 639010.4 1330732.4 1118481.6 782175.8 717028 1356212.8 1806759.7 821173.6 456555.7 798234.3 1037628.1 1095692.2 657614.8 1353562.6 900945.7 936274.9 1628260.2 952684.8 1152521.2 1371007.9 1454300.1 1230026 1242273.5 1009598.7 1287183.8 1022670.3 805203.4 925168.7 1211046.5 921264.6 631955 1202005.4 745042 1018041.5 1349707.8 835554.4 1305701.5 550899 920091.5 1027273.8 705194.1 516105.7 617649.1 1100448.7 1025535.2 1468986.4 1475499.2 898751.7 2580137.1 934720.3 1264582.8 597311.3 1314538.9 821946.9 548387.6 1309347.5 739024.5 708800.5 983947.1 736706.5 914944 810779.9 803582.5 1909510.5 1148033.9 708874 1004907.2 1448764.3 2127241.2 1380449.7 1763095.6 894689.4 1544534.7 1128968.8 610384.7 833023.1 850795 670625.2 1678549.7 615867.2 1053842.6 1399708 1367336.7 1631379 1077946.3 1375738.5 975291.7 1133492.2 1161931.2 864615.6 650828.7 803944.3 704300.4 688346.4 119523.6 629046.7 682110.1 1651969.9 571707.9 1842539.9 779190.1 620383.2 1725095.8 922821.9 1154843.9 1012170.5 519891.3 1264143 694627.4 858610.8 1162087.4 792003.1 1075880.5 1116068.5 910016.2 903779.6 2209067.9 1399700.5 957870.7 758316.2 1674171.7 1650034.9 1141827.2 1633033.7 636665.8 1081795 1348173.8 1597044.1 560934 1388543.8 618799 963087.5 515131.6 1095163.7 849726.8 948943.5 1033298.4 1063398.4 1029052.8 1118525.1 520725.2 374336.6 1648795.5 663012 1740785.9 2094524.7 889254 1439977.8 2210236.2 1252748.2 1059846.2 1288909.8 1246741 462440.7 627394.1 871623 1393476.8 1070619 632289.1 856470.2 751593.1 1145858.4 1149468.2 1404511.6 1222437 1318592.3 1127255.6 962087.9 1478126.4 134.0908_221.5 C14439;C18717 Tributyl phosphate;TBP;Difenzoquat M+2H;M+H+NH4 Multiple NA;NA 134.0908 221.5 4;4 134.0942_90 3584688.6 5608981.3 2369914.6 2198388.2 2738532.5 1802581.6 2722445.3 1268359.9 2428465.1 1565714.7 2189910.9 1716044 1377455.4 1306715.2 1394131.9 1293384.5 1518287.9 2959393.8 3002221.5 2468799.5 2460096.4 2504216.3 2223183.9 1658005.1 2449215.6 2376072 2467717.2 7835633 4321482.3 2248083.5 1605808 1810239.4 1798255.6 1506439.1 2099317.8 1682798.1 1269638.6 1771938.7 1698376 1661415.4 1013007.8 1893212.6 1241939.2 1904390.5 1719782.2 2824949 1986431.8 1815781.3 1813573 1663821.1 6233817.3 7453020.3 3726870.6 3772620.2 1116271.4 1133896.1 1559056.1 1734303.8 1247027.2 2479325.6 3373004.7 4287484.6 1518702.8 1231249.1 3884153.3 2864278.9 2320293.3 2290546.9 1929170.6 2341856.5 2910863.7 2206443.4 2599821.4 2977978.8 2883767.9 2832257.6 1356598.1 3940566.9 2541845.2 3930186.8 2462269.8 5241910.1 2921232.4 962196.6 1442664.1 1715415.6 1575047 1273043.6 2436408.1 1174323.6 2288837.5 1538103.1 3620478.4 1691402.4 804897.8 1864757.1 2498061.3 1460772.8 1412818.2 5417615 4934504.7 1919547.5 1774879 1788513.6 2752025.4 2199930.5 2605605.3 2248195.2 1528355.2 4252124 1895031.6 2865221.1 2266059.6 2869927.1 2814140.4 3840043.7 1545999 1180339.1 1604678.2 1547008.3 1672531.3 1490958.5 1761065.2 1783476.9 1478869 2669697.2 5214456.2 1812107.4 1717251.2 2485014.3 1652759.3 2553724.4 1776808.4 2466347.7 1640196.7 2290227.7 1887018.6 1946787.9 1860056.5 1502193.2 1510966.4 4094061.3 2155164.3 1100217.6 1870467.8 4188728.3 3106649.9 3018084.4 8870395.9 6039976.7 3100623.3 194686.9 1342426.4 1334547.5 3617317 608570.3 992224.6 1581074.5 1243373.2 2068760.3 2389926.1 3589157.7 924981.1 1184953.4 1240297 2067232.4 1977971.6 1389987.7 2131508.5 2037824.8 1811959.3 2102927.1 2327199 4114720.9 562510.9 1127401.2 2392017.9 4075632.4 2007998.9 4185685.3 3578148.5 1662718 1020136.3 1567250.4 3173076.2 2123705.5 2464928.5 1877663.2 3186501 1516636.2 2593109.2 2337058 2137028.3 3520854.7 2457951.7 2650895.6 2429308 1718930.4 6223720.6 5715549.8 1652570.4 1564321 2881251.2 875894.8 3055139.5 2552840.5 4396574.7 2833181.3 1978088.5 1390585.5 4743561 4103921.8 3504327.1 2922181 2971134.8 2687662 2685745 1734564.6 1250069.5 2827533.1 4786671.4 4416115.4 2271969.4 2219166 1218425.6 3830338 2622081.4 2499842.2 706670.3 2929530.3 1487839.7 4684421.5 853068.9 365166.7 0 977829 1347304.8 3186809.8 924222.7 1216638.3 2099414.5 1361077.5 2417206.6 936866.2 775865 2833823.3 1446072.7 134.0942_90 C00077;C00515;C01602;C03943 L-Ornithine;(S)-25-Diaminovaleric acid;(S)-25-Diaminopentanoic acid;(S)-25-Diaminopentanoate;D-Ornithine;Ornithine;25-Diaminovaleric acid;25-Diaminopentanoic acid;25-Diaminopentanoate;(2R4S)-24-Diaminopentanoate;D-threo-24-Diaminopentanoate;24-Diaminopentanoate M_[+2];M_[+2];M_[+2];M_[+2] Multiple InChIKey=AHLPHDHHMVZTML-BYPYZUCNSA-N;InChIKey=AHLPHDHHMVZTML-SCSAIBSYSA-N;InChIKey=AHLPHDHHMVZTML-UHFFFAOYNA-N;NA 134.0942 90 2;2;2;2 134.1005_96.9 32989042 42255012.5 17001397.2 18495247.7 23482507.5 17160602.5 25077944.5 13014666 19874606 14132693.2 18792226.5 16844094.2 9254824.2 13002529 12518369.6 11723719.3 14630038.2 26640486.4 27905915.5 24248394.8 20874789.3 23116839.4 22170470.3 13733074.5 22808381.1 18662734.6 20317880.1 64742686.5 39224598.5 22182810.3 15868783.4 16606354.5 14853206.2 15743643.1 15750977.5 14545403.6 12038318.1 14733449.4 15290170.1 15701115.6 10730508.3 16551600.9 12233529 16781546.2 14180117 23951736.4 15829378.4 18137852.8 15661833.1 13762012.3 45399004.6 60983154 34327268 33920770 10776414.4 10993997.4 14337804.3 14119361.5 10941911.1 21322694.8 25833809.6 34129567.2 14388786.6 12228325.3 30826774.9 23965634 21761975.4 18568451 16907617.3 20371342.1 22676453.4 18929028.3 20561935.9 26517235.9 28090938.5 23220779.4 11703802.2 32615050 23891080.8 34465510 23246719.7 38530246.3 23081329.2 9976359.9 15315746.6 16270456.1 14835778.3 12349437.6 20386875.1 9705703.4 18166283.1 13571471.1 25424079.5 15464697.3 7784691.1 16773047.3 21607395.1 14149730.6 13812362 44104575.9 42036558.6 18367092.6 17277918.2 15287672 23570714 19894659 23597028.3 18874742 14635705.6 32897365.8 17518684.9 21744476.1 18747938.1 21774520.7 22580232.8 32307103.3 15648953.4 12329130.8 14965871.5 13653175.7 13753466.9 14107175.2 16056889.3 16535525.6 14703965.8 22766998.8 40637219.2 15951029.2 14964577.9 22217325.3 14439697.3 21299858.4 16069678.7 23054353.4 13590202.3 21022609.4 17694916.9 0 15232030.2 14083753.8 13687456.9 28939733.1 18145706.9 10894916.3 16340488.2 34110107.1 25916756.8 26904204.2 72950044.4 51850085.6 30479156.6 3203167.1 13892371.3 9344572.4 20215799.1 6314965.5 10316144.1 14074701.4 11592701.4 18760156.3 19373793.9 24932062.3 10633502 12897562 11024263.2 18206310.9 18826493.9 12139334.2 18012861.1 17232361.8 14561871.8 19635116.6 21702462 36556931.1 7539202.5 11761418.5 19768787.1 30382287.8 20200801.9 35698881.6 26025179.1 17222502 10685359.4 16023974.6 25275543.8 20060621.7 21234842.6 18599842.5 26520521.8 13131984.3 19014567.8 20532317.8 18933327.2 30126932.5 22878080.8 21952426.8 22137798.1 17941143.7 52264562.8 49762768 16188289.7 15474402.3 23280143.1 8380648.7 24511898.9 21104233.1 34377103.9 23465971.6 14954464.7 9701108.3 35550528 30138108.6 32456315.9 27505997.5 22926495.1 24240842.3 22368034.1 16767397.7 11097033.4 27054398.8 35412826.6 33679619.3 22059157.9 22291234.6 12294066.7 31786535.4 23800556.3 24613467.4 7590322.5 29712921.8 14759277.5 33493382.2 10005245.4 4767103.5 0 8485973 11225545.5 25482397.2 12032214.6 10475485.6 17187627.6 11685627.4 17691364.2 9659763.2 8398951.3 28125386.5 11877765 134.1005_96.9 C14186;C18768;C19106 Prometon;24-Bis(isopropylamino)-6-methoxy-135-triazine;Terbumeton;Secbumeton M+ACN+2H;M+ACN+2H;M+ACN+2H Multiple NA;NA;NA 134.1005 96.9 4;4;4 134.1026_45.1 0 1175980.9 721751.3 1338458.5 3139684.2 3037090.7 1421353 1843669 3196375.3 2416546 0 2379011 1599158.8 2072369.5 3479008.8 6093764.8 1572288.9 3452385.1 0 1661874.5 1485117.7 3479831.7 769107.5 4506383.8 828726.4 748493.4 993955.8 0 3199304.4 0 2848822.1 1255906.3 1488639.6 2151580.7 3187008 1922396.1 6741925.9 3279179.8 2822053.2 2184003 2318947.2 1534597.3 1570086.5 3411267.2 2147158.4 1621690 1196093.6 1553951 978949.7 772797.2 1672056.3 2288424.2 1359393.4 1384557.1 5729005.5 1451189.8 3459339.4 1986782.1 948553.6 3385424.5 2140643.4 5334155 2142590.6 5669717 3476022.3 2833462.6 1586528.3 2615955.7 2023716.2 1304759.6 0 718165.4 2844704.3 2679723.6 4827192.1 1396398.4 1573757.4 2766023.4 1485498.8 965083.3 4481963.3 1665445.4 2783853.9 1349962.4 1413582.5 1927096 1567336.5 2465061 2386510.6 0 1396284.8 596808.4 1145290.4 575980.4 1467101 2089452.9 1115297.6 1479007.6 1594489.1 1198954.8 6191488.9 1055960.3 1024050.4 3444671.6 776642.6 808889.6 1538680.1 0 1121988.6 2449126.2 3078186.6 2751937.2 3165021.4 1886910.5 1566563.8 1470454.6 1559899.6 4151174.3 1229699.1 1364808 1769096.5 4990343.1 1593732.2 912620.1 5839770.6 2252721.5 1271371.9 2808263.3 841224.9 1206117.1 1513641.6 1823949 3455253.5 2620624.6 1522008.3 0 1096645.4 0 3103084.4 0 4006057.9 1613227.9 2484580.9 862748.9 2967881.2 2023183.1 1875026.4 1966485.4 2064259.8 960453.8 0 4455969.4 2624357.7 1772139.6 2893523.6 1336212.8 1516553.3 1799688.8 541357.3 2306924 1944604.1 1056777.7 1571734.7 4854661.8 6708259.3 2377501.8 1981562.5 994355.5 1795858 896265.8 1595453.5 1562181.4 1688828.7 2472627 0 5475342.4 2351357.1 2826666.1 3897678.8 1130483 2212930.4 0 2623538.1 767722.4 1548748.6 4762684.7 2236855.4 3797683.1 2222099.2 2426647.6 1465736.5 2063709 2416025.8 4036976.2 1758034.8 1196194.3 3017152.6 0 2683549.6 827410.5 1243334.7 549067.8 3908828.4 0 3587048.4 2632543.1 2609941.4 2574458.8 1394386.8 1454730.8 102442.9 1118796.4 600674.1 3431094.2 4791213.5 2477190.5 3562802.9 1742968.6 1473752 4551853.3 2604813.8 2986459.7 1417833.4 362920.8 2344902.6 4523132.9 2382572 2631087.1 2483185.2 2219874.1 1639132.3 2504907.3 3286351.8 2606168.3 0 1295522.8 0 2826013.7 3679468.9 4300677.8 1302410.5 2481695.1 526778 1374885.3 637923.2 1606869.3 754346.6 134.1026_45.1 - - - - - 134.1026 45.1 4 134.1033_90.4 0 1103020 551841 0 428669.6 0 540882.6 0 0 0 0 0 0 0 0 0 0 540458 0 488537 0 0 731879.9 0 515421.5 466475.3 497948.3 0 770653.3 0 0 0 0 0 454365.7 306701 0 341145.2 0 1467741.7 0 278045.7 0 0 0 588760 0 0 412467.2 255575 1370287.5 1956256.5 957272.7 1013653.7 0 0 320285.5 0 316957.3 150523.5 903158.9 998009.9 598948.5 0 873126.7 0 425158.5 507344.5 0 705274.9 0 564434 568301.5 662475.3 772515.5 766022 348825.8 958699.3 584445.5 988296.7 650002.6 1347300.1 0 0 407540.2 379215.3 428412.7 365870.8 554721.4 0 612712.3 334923.7 829517.1 432947.3 0 453931.8 722541.1 366912.5 346156.8 1227024.3 1264834.4 492090.4 491752.1 373912.8 699590.7 561838.4 662104.5 0 373079.6 1038462.9 509821.4 650117.4 475888.7 664976.6 0 916247.8 402609.4 0 451092.3 373847.5 397772.4 0 1184864.5 479338.6 0 643393 1243230.5 319035.2 425634.4 682543.5 0 627899 397212 714505.3 356975 0 501575.5 0 474804.4 378402.1 398572.8 1033648.8 519142.8 0 354015.4 993319.6 803028.3 738769.9 2200677.5 1595600 0 0 372412.4 171455.8 833626.5 0 0 0 0 540283.4 807881 765935.5 0 0 0 0 488628.7 0 0 477176.9 458027.2 355712.9 576782 897083.7 0 0 402730 946723.6 526276 996179.4 695679.7 0 244623.9 628037 622436.9 331754.4 561839.5 0 0 173123.4 535636.2 296133.9 411090.4 544275 565887.7 586538.1 630905.1 0 1561749.3 1510452.6 526797.2 0 615471 0 623138.8 722018.4 1113662.1 637665.5 542940.6 0 1179580.7 982754.8 891224.5 554275.8 631509.7 708660.9 460207.7 410928.1 221903.3 552379.5 1287476.2 1163331.8 633613.8 526576.1 0 898889.6 578457.7 564144.5 0 744590.9 275056.3 1100923.7 161717.4 757949.7 0 198399.2 0 795631.2 65817.9 310203.9 460782.2 258665.1 629044.7 155722.5 0 804881.1 348990.5 134.1033_90.4 C00077;C00515;C01602;C03943 L-Ornithine;(S)-25-Diaminovaleric acid;(S)-25-Diaminopentanoic acid;(S)-25-Diaminopentanoate;D-Ornithine;Ornithine;25-Diaminovaleric acid;25-Diaminopentanoic acid;25-Diaminopentanoate;(2R4S)-24-Diaminopentanoate;D-threo-24-Diaminopentanoate;24-Diaminopentanoate M_[+2];M_[+2];M_[+2];M_[+2] Multiple InChIKey=AHLPHDHHMVZTML-BYPYZUCNSA-N;InChIKey=AHLPHDHHMVZTML-SCSAIBSYSA-N;InChIKey=AHLPHDHHMVZTML-UHFFFAOYNA-N;NA 134.1033 90.4 2;2;2;2 134.1062_44.8 36919771.8 39409861.3 26464270.7 26793233.5 36528119.7 39314155.6 30210400.4 42019376.9 37375389.9 51062367.1 35851589.6 35064287 35014636.4 39233762.1 31783840.4 26372607.6 30885627.9 47835476.7 42707720.3 34283428.1 38107042.8 42919337 26478452.8 28920153.3 27795639.1 26186789 27087709.2 39254146.1 46808331.7 36244493.2 40660790.5 45596169.5 30097009.6 31781161.9 59636202.3 31327373.7 31381715.2 25159078.6 41423044.8 44252089.1 17238120.4 37886574.9 33788182.3 29783386.6 46986920 40316953.8 30639144.7 32822827.4 24280607.1 24775664.1 36951643.6 41144591 34310309.3 35160111.9 42480272.5 32650396 33363625.8 35806332.5 29896920.1 45848417 51088052.1 63171607.1 32266634.2 39031097.2 51487567.8 46412292.4 34849673.8 33885273.8 34937095.1 36681457.4 59005579.1 31512806.3 33476305.2 29410912.5 31071328.4 31711082.2 29225837.6 39135536.3 31893303.5 35783008.1 27077451.7 33827797.2 47863781.6 27729012.2 37239702.4 33647285.6 34390711.9 30790378.8 43844135.8 27708606.3 31836400.2 25172141.3 27688674.6 24041579.8 33487157.6 28560038.5 35095925.8 26882031.9 27262521.2 36463377.5 39489370.4 29910821.7 28890307.9 27175520 31723146.2 27358960.8 40414954.1 37689666 26518719.1 47703615.5 38954933.7 44083421.3 42114840.7 33882299.4 39336084.3 30855659.6 30580010.5 37404708.1 34052127.7 25554726.3 31259635.6 48437392.6 35036841.6 29487144.8 41658236 35589274.7 37687785.4 33184093.4 28017646.4 38712582.8 28924548.6 36032305.8 42606537.5 51955803.1 28603750.8 28595177.1 34043898 9739802.3 24884391.8 22981933.3 37925055.5 36068839.3 34280678.8 26034540.7 37831050 47012615 42734731.8 42582203.1 54855343.9 39310519.1 39191751.1 12435330.2 41269909.2 36460840.4 28820134.5 31991090.3 24466790.9 33587995.4 31084478.1 36401121.2 37818744.7 40217714.7 27222092.1 30130537.2 50689412.5 52192393.4 26468521.3 29072294 41470766.4 23339194.5 27604205.7 35164887 40384122.1 36880041.5 17824715.6 26922351 33799534.5 38550901.1 50131439.5 40024971.8 43273166.5 38319662.7 27485710.5 29153614.7 43578957.6 42749825.5 42241923.2 32251074.9 45497822 39778513.1 32981962.9 39239038.9 43932235.3 48000658.7 41214649.9 33297341.1 38706874.8 36193105.8 36635392.9 42717058.9 29938777 28612593.6 38757013.6 34049491.6 44774094.3 41748642 46716836.9 45560576.4 34951774.8 30974637.3 29325145.5 29998148.4 37847038.5 40458472.3 48320824.9 32203456.4 40203814.6 32768174.8 31234039.6 44834795 31717029.4 47257419.7 32825786.7 32224561.5 34788927.1 56948175.5 38956668.7 41421166.9 27089975.6 36295374.2 35886726 34203868.2 27057790.9 29884463.1 11085583.5 27149192.6 21346159.5 46156884 30857402.8 39253598.2 40252793 40204486.7 26075698.6 27247020.2 25821109.5 35899036.2 28147183.3 134.1062_44.8 C16434 Isoleucine M_[+3] Unique InChIKey=AGPKZVBTJJNPAG-UHFFFAOYNA-N 134.1062 44.8 1 134.1086_44.8 15574947.4 15663473 10814238.8 10793373.2 14401285.1 15964071.9 11968546.3 17042496.4 15094561.7 21115057.3 14384084.1 14181370.2 14055739.1 16182321.4 12757239.2 10501155.3 13443113.2 18673079.7 17591454.7 14411406.3 16288448 18263584 10474272 10570686.8 10882817 10811093.7 10709647.8 15320782.5 20222464.6 15067067.5 17461379.4 18281121.8 11793260.9 12846495.2 23797357.3 10256959.3 12947369.9 9666191.4 16119508.6 18256964.8 6501488.6 15884145.2 13537619.8 11406340.5 19488622.6 14894732.1 12759433.9 12385158.2 9921201.2 9775360.6 15830393.1 16768070.6 14395317.5 13727202.6 16676313.6 12962693 13698296.4 15003354.3 12100310.8 18530862.5 20856773.2 26137006.9 12957685.8 16026723.4 21598633.9 19057597 13580585.6 13962133.2 13788289 14764927.7 24034690 12641930.3 13629891 11882024.2 12614736.1 12726117.2 11249680.4 15982211.3 13200123.5 14489813 11335989.3 13658772.9 19451924.4 11127435.5 14847702.3 13883567.1 13652475.6 12080459.5 18231486.8 9869724.9 12655285.5 9721277.2 11650502.2 9067796.7 13903671.9 11371045.8 13877448.9 10373077.1 10542725.7 14991381.8 16274688.8 11890935 11714942.3 10598912.1 12630492.7 10986344.9 16269462.8 15515790 10812251.8 19574581.4 15642190 17142532.8 16796980.9 13602587 15806134.3 12217612.6 11989777.3 15297182.6 13866002.8 10721563.4 12177696 19928997.2 14194355.5 12142871.3 16456124.5 14205395.2 22632075.5 13220781.3 10729475.8 16055939.9 11585996.4 14356360.6 16318539 19953233.5 11620750.4 11300198 13254614.4 3092949 10754702.3 9020848.5 15049076.6 14387973.9 13327012.7 10460503.1 14963786.7 18896674.4 17523462.3 16407279.3 22120743.3 16076659.8 16545049.9 4476537.4 16309381.5 13930407.2 11745076 11827907.2 8845944 13610841.9 13902547.9 14172474.3 14915569.6 16640778.1 10727529.8 12105450.8 20389022.1 22178040.3 10535142.1 10858615.9 16474061.8 9378862.4 10843925 14381133.4 16371068.5 15211192.4 6509582.1 11071779.5 14237704 16032020.5 20489772 15830193.9 17633195.8 14793506.7 11065310.1 11962462.7 17413642.1 17253550 16969387.6 13025847.1 18528029.9 16976554.5 13189551.4 16957956.8 17579517.4 19026975.6 16774044.5 13478411.8 15493609 14204940.9 14641601.5 18188151.3 12453806.1 11787467.3 16199180 13928504.9 18250618.7 16451006 19846443 19196885 14526658.2 12779507.2 11233738.2 12090035.8 15172650.9 16118121.5 19078867.6 13281663.5 15982839 13268759.2 12268735.6 18010994.3 12823699 19593573.5 12676373.8 12683801.5 14017714.9 23621984.2 15798405.6 17356160.2 10586020.7 13990996.4 14424716 14148303.7 10686807.7 10757619 4037989.9 10461771.4 8155739.4 18213340.4 12455480.2 16166203.9 16439270.9 15847037.4 10654403.7 10587845.4 10332544.1 14207464.6 11424925 134.1086_44.8 C16434 Isoleucine M_[+3] Unique InChIKey=AGPKZVBTJJNPAG-UHFFFAOYNA-N 134.1086 44.8 1 134.1176_178.6 26827120 62902899.8 72556243 45934006.5 0 39386155.3 50514247.7 43863204.8 40506631.6 47170861.3 92818071.4 61676473.3 37180605 0 14094309 47997868.5 109061709.7 46310147.9 31057209.7 24178374.1 55988132.4 29295775 49341219.7 33629067.7 6619565.2 0 7299479 31756503.2 29065483.9 90339984.7 33816028 40204752.8 57164728.9 20179698.5 50301169.3 71509558.8 46401601.3 46928924.4 29807209.4 47346054.8 44001598.8 18116284.7 25688395.2 61382312.6 39264812.9 58882146.1 16259504.6 10001325.9 33578942.3 66829274.2 9104083.8 50619539.3 7774297.1 0 27915184.2 38514546.2 14436345.9 20224401.8 55382508.7 36257918.1 16901133.8 30867615.4 26359101.7 53660976 32499685.4 18749365.9 27659375.6 51897139.5 51275776.8 16449028.9 60648511.6 115656339.4 23812621.8 48748208.5 30675113.9 87050146.9 39096249.6 30260612.2 8773325 27210369 53991576.4 12879321.5 42541010.5 65636183 106914969.5 35416959 13699022.3 94574833.1 32430849.7 11138054.1 49904184.5 16298133.9 13032946.9 48263547.1 54192351.5 30145044.5 41679592.3 9298033.5 66094943.2 29249949.5 22139712.9 55561557.7 29562172.6 40520037.1 18125522.7 73052539.7 40787874.3 34690327.7 46811216.9 0 64468851.7 102929953 73989015 43298079.7 0 0 62166327.4 39875616.3 23613968.7 36286745.6 43294895.3 77144466 35636043.8 62459156.8 15982279.4 39376915.9 37797852.6 16227916.7 21111946.4 1822170.7 40876056.3 19398159.8 69659866.2 49829289.1 16909079.6 18834085.1 34486901.1 57235482.6 67586581 65211352.8 63625630.1 208619.3 58274133.6 73407797.6 54215813.1 62375408.4 52039291.6 0 46154811.5 5214175 24981321.9 27149994.8 12224695.3 20919934.8 44396494.8 40263419.2 37811356.3 49761611.5 22471009.3 56445475.6 25867297.4 53487580.2 35572295.7 52459012.5 17302069.9 24319137.2 40393785.2 75252647.2 57403617.2 47098110.2 103635431.9 29585891.5 41703562.3 22835206.5 53903415.1 78420792.9 25777587.5 59845288 29382140 57782664.3 41539974.1 5616046 25659148.4 24457318.3 53155049.9 35876060.3 67090779.7 93024594.6 29229866.9 38801025.2 109203877.8 88509941.9 34717197.1 12306641.8 25853236.9 29374165.2 2210804.7 46438455.9 0 81555876.8 75900275.9 31364847.2 57162833.3 24414892.8 121064264.8 18518710 13797286.2 25113841.7 35166361 27513949 39578254.6 36164567.7 41523979.4 55868965 73617621.9 19817455.7 13940477.2 41465326.8 44808564.2 18741488.7 27795528.3 22987274.3 64640077.8 43916121.8 56219516.6 12935949.4 63418672.6 19867255.7 40869575.6 35506862.9 35017868.3 59051714.3 20520807.7 20021341 110428798.4 38741231.8 12383858.8 12110738.9 38371511.7 21651962.2 24348756 24142580 11476473.8 33411881.1 75889764.9 20851778.8 13659031 134.1176_178.6 C00469;C11144 Ethanol;Ethyl alcohol;Methylcarbinol;Dimethyl ether;Methoxymethane;DME 2M+ACN+H;2M+ACN+H Multiple InChIKey=LFQSCWFLJHTTHZ-UHFFFAOYSA-N;NA 134.1176 178.6 4;4 134.1176_228.4 12761137.3 90591117.3 68943630.8 59347308.9 85648598.4 21611417.4 79634575.2 45761489.2 130087540.4 29322340.6 84073071.3 98666172.6 58959306.2 11593101.7 113413871.6 159062570.1 138124014.8 79023494.2 85989957.6 88314777.6 45708635.6 0 18061412 116155483.2 51270367.4 78946880.4 55657947.2 130401378.9 14985090.9 55037958.7 59078985.4 74031750 74196769.2 107617710.2 21354552.5 78905890.3 123849209.1 69949487.7 73465974.1 47089072 86485054.2 73930751.9 2576911.9 99674810.9 0 74907014.9 98901021.4 45102604.2 118840772.3 61244320 92819240 74763447.8 140694695.2 188774448 12800135.7 12802332.4 92345941.7 27379990.2 22571663.1 91159505.9 29303667.3 64101041.4 104939442.5 88431496 36509897.3 100962559.6 12167832.2 44932290.5 46415818.7 35308235.9 111217780.1 130498081.5 46340585.1 61969689.5 19764113.3 82841737.5 57428620.2 31485302.3 105391483.9 42782921.2 67244364.2 92247181.9 129634588.5 77258913.7 87646950.7 25774795.1 74319466.2 97321480.4 41425587.1 64779153.9 72759895 58715493.4 52038393.9 126084699.2 32599916.9 27459065.9 49116648.4 74018448.1 92539193.7 107968397.1 100214558.2 105249790.5 14354867.8 45970506 59469205.4 91213951.6 119887883.6 53636380.1 5422147.6 57253603.9 73146817.9 151659717.2 75364678.5 73041060.7 57141360.8 20799127.1 59294587.3 54160762.5 9000253.2 83328375.5 42929475.5 61536182.1 14473007.2 75976960.9 69345975.8 87800972.3 61147204 73873062.2 42326874.4 38985645.1 30850095.1 84042072 69865124 45958116.7 107840634.2 93579398.1 24967374 108989855.1 105128154.2 103905407.6 114218423.7 0 100516102.5 89086178.6 32098335.1 69556914.8 72366771.3 165196514.6 129486778.2 90365749.1 107935264.5 76550699 117754929.9 81993895.3 4695934.2 134536582.5 74461097.6 111116213.4 53284134.2 59109252.4 40524496.4 115127329.9 67043645 88948516.8 106053755.4 28103312.6 94841007.7 122852016.8 105368747.5 97868029.9 40810352 61889113.8 99786496.9 106657385.5 0 107936341.6 52111004.4 63634201.1 143662050.8 18477942.1 3815754.4 38369557.6 17803310.9 14841579.8 57728353.9 30834616.3 98229582.9 107389055.2 54612949.9 117204935.5 72360590.4 108186068.9 23364386.8 41676600.1 19413677.2 68516544.9 54967099.1 86985338.7 65059260.6 55746405.4 36485667.3 71718815 133257283.5 85480881.3 97412187.4 44323834.7 117139941 29140342.9 32151541.9 104605166.4 11468529 32866497.1 56861152.6 132318241.7 29806071.7 147116522 71853480.7 59379966.4 54814910.2 56935891.4 110619650.3 46295017.3 65312717.9 69587711.6 43565196 165877939.1 85736979.6 77497317.4 83968303 35091035.9 96971358.3 135209981.2 38671265.6 80922006 30306778.7 74906644.2 71337387.4 70552657.2 75385389.8 42987372.3 11842752 127504498.2 17331045.7 25124425.1 64136257.8 114297940.4 11296528.4 134.1176_228.4 C00469;C11144 Ethanol;Ethyl alcohol;Methylcarbinol;Dimethyl ether;Methoxymethane;DME 2M+ACN+H;2M+ACN+H Multiple InChIKey=LFQSCWFLJHTTHZ-UHFFFAOYSA-N;NA 134.1176 228.4 4;4 134.5126_84.1 0 5748993.2 0 176076.9 1493776.9 613326.2 2402397.1 2180715.3 2369025.4 1055259.6 861778.9 0 778433.9 0 344618.3 818998 379353.9 0 1180681.8 1309251.7 1429877.5 1606437.8 0 1654225 569982.9 0 0 2152879 2460806 537401.2 0 0 0 370629.6 1260880 0 2010013.7 0 0 2534650.8 0 0 331629.2 0 0 0 1787908.7 0 0 1690845.8 0 4658183.7 894192.6 0 0 1094872 0 826924.5 437368.4 916934 0 0 666652.6 4190317.6 782403.7 1707797.1 1113970 737592.3 210569.5 3367637.2 303274.8 396429.3 1157619.6 484177.2 590380.2 1217529.1 1388870.5 0 721383.3 1252492.3 1897409.2 3520772.3 873588.2 0 0 430630.9 0 1364869 730819.2 0 1970869.3 0 116020.1 0 2247933.5 1490606.4 631424.9 0 4402752.8 1910974.7 0 1758706.9 1457015.6 744353.8 591797.4 790198.3 2621317.5 0 1736173.2 704527.9 0 1684086.6 1961072.4 718944.1 6162959.7 0 795319.6 828247.9 580304.4 402027.3 0 879098.2 943578.7 0 0 748122.9 1755749.5 1195721.4 1195755.4 392410.9 0 747123.4 1059976.3 676591.4 0 0 0 0 1401778.1 0 705579.8 0 814438.2 5579585.3 1638323.1 1456455.5 1141967.6 1478584 0 612619.3 445245 0 1160205.9 0 1385145.9 0 468043.7 1269990.1 0 0 0 0 620842.6 2244586.6 1105037.3 570818.9 3622069.8 0 2878928.3 981742.1 1501703 889305.9 0 963308 0 0 0 455020.4 1058208.6 433625.4 0 488916.8 0 0 0 0 2382632.9 1030057.1 269647.3 0 0 0 0 0 4819395.5 0 2641144.2 909900.6 0 2296013.2 0 0 808063.6 265081.1 1252394.9 2067271.3 1582424.4 3523319.5 0 0 347620.5 0 520545.4 0 0 0 0 0 0 0 0 987605.5 0 2809279.9 0 0 0 525299.5 0 0 0 0 0 1190098.1 0 1454722.9 0 0 0 0 0 393283.8 0 0 0 0 0 134.5126_84.1 - - - - - 134.5126 84.1 4 134.5298_91.2 1250103.2 901073.3 656601.7 659424.3 822568.7 1531408.6 858721.2 1234248.3 845515.2 1054461.5 1110518 895201.3 657522.2 1135501.9 1105559.9 506101 1162440.7 1028615.3 1237854 886611.8 1191903.1 1710885.6 1823115.2 1199869.7 783231.1 0 0 1286587 1821955.3 1266904.8 1820795.2 1341497.1 1062723.3 1366768.1 1642275.3 627410.5 675122.7 1098254.2 1061333.5 2052697.8 873177.4 1061476.2 910820.9 1009376.1 950690.8 1044591.9 1220028.1 1546218.8 876189.8 0 0 0 0 0 0 1475192.1 1021980 866716.1 1062033.1 1798789.6 1210090.8 540961.6 1817344 1463465.1 1656007.8 1581354.1 1741009.4 2091202.6 1210489 1028245.5 524761.8 1068609.1 1135986.8 1440669 0 0 0 895301.1 1017918.5 1262728.1 871113.1 1322908.9 0 1259268.2 858575.1 978647.5 1165723.7 1085313.3 1113137.7 598293.7 850395.1 1036060.7 988569.2 783595.2 1196500.5 1259231.8 1141822.7 0 0 0 0 0 0 1590082.9 807077.8 1192472.3 931406.8 1107742.2 1528766.7 1243197 1016832 1803837.7 1550672.1 990765 940530.6 1709972.5 1059983.7 831331.1 1472467.8 1541876.4 868217.7 1023426.5 1875507 0 1054198.3 894083.6 1300168.4 1213173.5 482690.9 1564728.5 963521.1 867507.5 857954.3 1169965.9 685989 653637.3 952236.6 416223.9 1439365.3 1224276.1 922242.4 840212.2 1086197.8 1045557.9 1486540.4 786583.9 0 0 0 0 0 1185862.3 1147915.4 465241.7 942609.8 630554 851105 1202648.3 1892671.3 931022.7 1225309.6 957068.3 565390.5 715797.7 1247768.9 726187.3 672106.6 1079730.7 1556457.1 635258.6 1207876.6 783553.2 1473982.6 0 586955.2 756527.6 1115949.6 1572350.3 992463.7 1753577.3 857406.6 1054861.5 1198432.1 1331845.2 1346476.5 1198846.7 1096296.5 1408716.1 1657675.1 1513167.5 1103661.2 1397503.5 1255191.6 843813.3 1111279.9 1364570.7 0 0 0 0 0 0 1102697.1 1081115.3 1034058 841847.1 1481106.9 2049223.1 843617.8 912071.7 1201693.4 1653462.8 1313330.2 1262723.2 945933.3 878711 1081866.8 1524540.8 990090.1 1508460.4 1337003.6 1834011.8 0 0 1513589.6 1622681.1 801859.3 1151335.3 671784.8 1039320.5 1141594.3 548776.1 1198237.8 744446.3 499876.8 933656.3 1096380.8 1157009.7 1057178.5 1006348.9 855317.1 620095.3 888780.2 1280054 0 0 1921826.3 134.5298_91.2 C18660 Heptenophos M+H+NH4 Unique InChIKey=GBAWQJNHVWMTLU-UHFFFAOYNA-N 134.5298 91.2 4 134.5339_72.5 918684.8 576499.9 479827.5 507987.2 340034.2 0 0 0 0 0 392094.5 0 0 3026360.4 0 0 1258783.6 669850.2 989120.7 0 0 0 0 625987.9 0 413074.3 678420.1 709318.9 0 1404112 0 0 287699.6 0 0 355545.2 518480 0 0 0 0 0 0 0 0 0 0 0 369273.6 822649.5 739351.4 1089795 626193.7 746020.4 1211009.7 0 0 0 1187068.2 0 2069503.3 867631.1 0 202897.8 0 0 0 0 930989.2 87996.1 991375.9 0 0 0 1081059 594018 0 0 935650.3 146513.7 265525.4 0 0 0 0 0 0 209982.7 0 0 0 145064.3 448811.2 0 0 0 0 1527567.1 795705.5 795756.1 1003473.9 632267.8 764196.3 0 0 0 0 0 53318.8 1115779.2 0 0 0 0 500944.1 0 0 421774.9 0 0 0 462920.9 0 401181.3 0 189909.2 0 0 223429.1 0 0 694264.2 0 0 0 374102.8 0 0 0 0 0 0 0 0 0 0 995560 312354.4 1289286.7 448445.1 331933.6 0 0 2015631.7 0 0 0 0 0 0 0 0 358583.3 0 0 0 0 0 0 0 0 0 0 305244.1 0 0 516704.4 0 0 0 413781.2 0 0 0 0 0 0 0 0 0 0 0 0 1834782.9 0 0 1428052.9 763949.8 616553.2 623538 859871.5 523143.6 0 0 0 0 0 0 0 964797.6 0 0 0 0 173607.9 103989.2 0 0 0 0 0 0 1475113.1 780131.6 0 0 965128.2 144663.9 0 0 0 0 0 0 0 0 0 0 115428.6 0 0 0 0 0 0 1114343.3 0 134.5339_72.5 - - - - - 134.5339 72.5 4 134.5523_98.7 0 0 3557388.9 1398893.5 1913269.3 0 514413.7 0 0 0 641379.3 1257233.2 0 124733.7 2661179.6 0 459421.9 1184141.3 0 0 1706217.7 779428.8 0 848916.6 0 0 0 0 1887948.6 1162615.8 1496348.9 1655103.2 0 5347804.8 999870.5 2683688.5 2898606.7 0 1178290.1 0 2295375.5 0 1379826.7 750392.5 1021045.8 1092551.5 905766.8 977243.9 0 0 2260419.6 3392705 4684097.7 3153171.7 434290.3 839602.6 1058583.1 1371168.7 613000.7 0 808960.8 2400485.6 906544.7 784213.1 1158810.3 1188915 1142999.6 0 1915769.2 1278620.1 0 980849.1 1279111.4 1609082 3567399.8 4580728.8 678277.3 2121104.5 414490.2 1008876.1 936683.8 1248368.4 1887705.5 1829143.6 593120.4 1411415.5 1292846.7 814025.1 1417727.3 586475.4 1707279.3 0 1062306.4 618071.5 1556774.1 836518 1187060 1749703.9 2929227.7 2637079.3 2700295.2 1956027.8 1691118.2 0 1120359.4 935465.3 546848.2 723206.4 1522995.7 950398.4 1572677.4 1475840 1017634.7 984147.5 1123870.3 925605.7 1356387.3 598030.4 2591831.5 5834214.4 1587197.5 1030570.7 2049538 1795400.7 1836400.4 973514.1 1120169.4 967834.8 1128647.8 1497498.7 1215245.8 1705499.1 684676 0 697307.7 1729122.8 586085.6 0 673327.2 882282.7 1564909.7 2195421.7 728763.8 725261.5 1250650.5 1491715.6 2333202 3397088.5 5192470.1 1494056.2 2641194.2 0 1276469.1 1163905.7 689495.6 586818.8 0 1079483.1 815174 1470809.6 867111.5 825471.6 1647937.1 811811.7 0 2142304.3 5692736.2 0 0 925806.3 2203614.6 945923.1 0 1322104.1 0 1112156.4 1584014 1139106.9 2115892.3 1150440.1 0 2202736.8 3123541.6 1028829.8 0 937456.2 1190280.6 3998493.1 1896064.9 5015793.8 1534358.8 795502.5 1022036.8 1338198.6 0 0 1440050.3 0 2371090.8 2246297.1 2018156.2 0 586144.1 0 2133874.6 657479.2 2743114.8 860083.6 0 327179.9 1708950.7 943092.7 0 1889066.5 4367030.2 868407.5 844728.7 1842189.4 2690055.5 1722990 647901.4 1015018.9 2255768.4 2322481 1315056.7 1311171.2 1217886.8 643888.3 800013 3732955.2 852036.8 1057914.5 2063054.4 333084.6 0 71433.7 380125.3 2292058.6 3262541.4 3406399.1 484980.8 3380180.1 812622.2 487381.3 0 1610273.7 2810874.3 134.5523_98.7 C00669;C06831;C11446;C18856 gamma-L-Glutamyl-L-cysteine;L-gamma-Glutamylcysteine;5-L-Glutamyl-L-cysteine;gamma-Glutamylcysteine;Dithranol;Anthralin;4-Dihydroxyethyl-89-epoxy-enediyne;Flurecol M+H+NH4;M+ACN+2H;M+ACN+2H;M+ACN+2H Multiple InChIKey=RITKHVBHSGLULN-WHFBIAKZSA-N;NA;NA;NA 134.5523 98.7 4;4;4;4 134.9916_117.9 2426118.1 13429324.6 15332243.9 17352181.6 8944641.3 7028298.2 7749104.5 9751697.9 8468556.8 8633543.8 8494609.2 8760233 7859579.7 8570516.7 9236769.1 7180415.6 6955199.4 7644052 7290794.6 8027255.6 8363298.5 7856729.4 6785388 7187237.1 6675234.6 22185711.2 19272342.5 7886242.2 7307512.9 5251861.8 9362520.1 5478240.1 8889151.4 8800299.1 7289329.3 9086019.9 8585638.6 9969357.7 9739648 6278177.6 6875908.8 5558001.9 6745719.4 8143517.8 8260840.7 9816179.2 9029984.3 8611057 15756382.6 17764013.4 31165196.1 24784693.3 19011690.5 20014425.5 8302167.1 6816078.3 8847587.9 8202742.8 6563211.8 7493857.9 6945931 7118166.8 7045888.1 8835878.2 7138126.2 7307003.9 6521231.4 7156678.7 6817634.5 8184218.7 7566523.9 7071703.7 8173540.8 7176382.1 20618297.1 21067725.4 6752992.3 7615867.4 7858511.6 7633596.8 7523904.4 7640448.7 7414398.2 8396011.9 7348691.4 8239427.3 7606512.9 7699204.1 7673839.4 7023543.7 6751025.7 8149966.5 8597707.1 6025911 8114004.1 8392275.5 8451590.1 18337705.4 17822918.4 23035888 23545080.5 17506447 16759569.3 6431914 6129053.8 7808398.6 7018602 8609427.6 6629542.6 8114501.2 7328997.9 8574029.5 9058631 7894199.7 7243926.2 8199620.9 7875953.4 8471172.2 7886405.3 7211906.8 6536565.5 8201571.3 7152611.3 16812413 7661370.5 8095465.7 8680717.4 8428039.9 8615815.4 8511239.3 8359838.7 8679970.1 8337066.1 8420225.9 7421545.9 7939042.7 8412948.9 10645969.9 8541651.7 8665167.1 8671661.2 8716628.9 8840727.8 8140459.2 9424449.2 7753956.4 19684411.7 19032593.4 32179724.9 9575838.1 18216890.7 12479605.2 6253421.7 8221054.6 6408128.4 5827312.1 6676198.8 8825530.9 8787592 5766342.6 7537325.4 6918636.1 7196352.6 9951250.5 6502226.5 6666059.4 7381901.5 8089546.6 8695754.7 6552414 9811502.1 7257433.3 7790245.1 24298015.4 13666048.4 10005564.8 11361088 10927367.3 10348631.3 7903118.8 9999378.7 10232421.9 8389264 8989545.1 9362903.7 10014859.1 8007645.8 8331525.9 8338137.1 8005856.7 9089908.6 8144499.9 9053583.8 8195919.5 6375959.3 5750275.9 17247613.7 15075370.6 31005012.2 25879600.1 22754626.3 18262406.4 8305175.8 4532094.1 8914868.2 8911445.2 6663193.2 6796434.7 5268768.1 7263079.6 7499601.6 7496709.6 5371455.4 8343105.3 8260867.5 6960709.7 8095141.9 8302249.1 8202555.7 9429278.3 8071971.3 7200374.1 22342756.6 22944754 7988534.2 7644407.5 6577815.2 7873366.2 8295898.3 8238489.6 7977177.4 7105726.8 8505385.4 8305734 10532002.2 8705189.8 9031791.5 8394752.3 8071023.7 7172483.6 8480069.1 5709280.7 8692449.5 13405283.4 13152535.3 18396810.9 8702827.5 134.9916_117.9 - - - - - 134.9916 117.9 4 134.9916_294.2 877214.2 1685023.1 1492035.2 1253442.7 1153548.4 1027288.4 1032069.1 765020.7 1423366.8 1279634.4 1533062.2 924360.5 1567588 907480.7 891228.4 1242371.5 1106488.1 1248797.3 936596.8 1055228.6 996322.1 1272287.2 1368736.6 1215107.8 860502 1356915.7 1445008.4 739433.2 1383504 896502.1 1086324.5 1367726 1076290.9 1092002.3 1582900.9 1327270.8 964696.3 1172538 1836588.9 1223779.7 1010848.2 1332040.4 1113101.5 1304043.8 1564476 1373071.2 1247210.5 1083208.7 1155147 1714294.1 1479612.9 1776593.4 1230593.8 1591470.1 1347396.6 1146643.3 1412484.5 1171315.1 1180976.4 1362084.2 1032448 967965 1123233.1 1000428 1003651.3 1358853.2 1196837.3 1251476.6 1212121 1240454.9 1178617.2 1396561 855955.9 1227808.9 1682274.1 1460286.8 1057911.3 1041647.4 1240891 1235855.5 1125903.3 1250037 1399495.5 1468344.7 1455948.5 1325751.3 1600008.4 731159 788887.8 861022.1 1183139.2 875297 940113.6 992640.6 685931.5 1232311.9 1721850 1690378.1 1519649.7 1171531.5 1217762.7 1411616.8 1273154.2 1530107.6 1515996.7 1162833.7 1158457.3 681327.5 1240452.9 1444501.6 994204 816943.6 1514669.6 1584442.8 1052533.2 1515968.8 817756.1 1121011.4 1372919.2 1294430.1 679463.8 1019894.5 1019020.1 1369988.5 1109188.9 836918.1 914400.3 1379798.1 1170022.8 1149811.2 1311925.6 1086423.6 1436393.1 1386798.8 1269975.2 1063596.7 1457295.4 1433324.5 1447458.2 1521513.2 929554.1 1142167 1581952.2 1399496.4 717424.9 1323775.9 1249442.2 1462755.7 1690750.5 1373693.3 1441370.2 1617543.9 1150783.8 1347017.3 772234.4 1281497.4 1160536.2 1118565.1 1069452.3 1108619.2 1047718.6 1565314.1 1105732.4 850973.5 1467687.5 1419137 834196.1 795160.3 1460531.2 1361745.7 990069.3 1353641.3 1499604.6 1457752.8 1320447.2 1444582.1 1460101.4 952698.3 1549102.3 1163705.1 800613.8 1158241.1 661209.4 1383495.2 892692.1 1008566 1330790.6 1140038.1 1092705.7 1156101.2 1499336.3 1731860.4 1367382.2 1416613.9 1075135.7 1279152.1 1266120.5 1090615.7 1720547.7 1571667.3 1393891.1 1375543.8 912893.1 1226670.8 1272693.1 1463900.3 1330130 1297529.1 1032225.5 1182626.1 1246241.3 1401079.7 1583199.4 1470889.7 1010076.5 1033412.8 1395598.3 790847.5 539894.3 805913.8 1306564.7 1072166.3 1548502.6 1491999.8 1256601.7 959939.4 740711.8 1227841.1 1246964.9 1202912.5 1284856.6 753405 1309764.1 1329944.5 1253387.5 1255524 1626486.1 955371 927555.5 882822.5 1452671.9 1171979.1 1284791.3 1457466.8 1078627.8 1265786.1 1584231.3 134.9916_294.2 - - - - - 134.9916 294.2 4 135.0029_44 43899131.3 45469573.8 27611935.5 28749977.7 27148577.9 22560713.9 24940200.2 28878129 22666447.7 22232643.8 21645023.5 20777672.4 18607473.7 21050999.2 19805939.3 21329410.4 17820474.2 21002661.1 20823432.6 25640200.5 24908381.4 21516742 23390330.2 22724140.5 18549183.3 25014987.8 25605467.4 22298507.6 22397702 19025587.8 23197661.4 23428659.8 20737349.1 19835373.7 19635814.3 22328008.3 17075379.2 20196011.6 23270390.6 21757770.8 23983044.4 21535109.7 17735222.6 23788258 22207359.7 22506504.6 22365172.5 24049657.1 25113062.8 26239901.8 46361392.1 53115154.9 39251383.3 32551166.4 24762386.1 23765421.6 25161002.8 22706142.7 22744376.3 28045492.5 24017289.3 21266560.6 23751545.1 25345192.2 23635227.9 21572122.3 21396118.5 22947919.3 20352708 24492285.7 20701480.4 21408566 21291273.9 18837005.3 25503010.7 25909404.2 20179375.5 25872112.3 24150542 21873167.5 20631489.1 28623740.3 28487109.9 26255970.7 22331062.8 20802664.5 20548616.7 20228305.6 21925321.2 20159833.7 24398360.4 19951817.8 21132289.1 19903413.5 19575603.3 21654588.5 20474981.4 22135426.5 24145522.1 39954262.3 39495027.4 29706276.3 29132686.1 26293529.8 22224291 19130895 26302472.1 20863605.5 19201756.3 25010732.3 24051545.1 26615749.8 25901883.3 24858481.6 19564891.3 21158252.1 23388601.1 22736512.7 26219828.6 20266810.3 22412504.4 19364730.6 20944923.4 23123122.5 23449358.4 24285331.7 31861917.6 22268651.1 23554457.8 20515172.9 20304327.5 20454136 23400710.5 22900269.5 23342086.2 22374729.4 23142364.2 47854612.8 21548936.2 22555977.3 25105801.2 21371538.3 25577368.6 22435963.1 20362459.2 21064176.6 27982535 29486007.4 50178692.3 46313185.7 44279876.8 21166530.2 30689299.8 19413235.8 20740698.6 21484331.9 17801193.7 20905686.2 20812987.3 24035190.3 21954847.9 19134552.1 26865896.7 14465298.7 21335449.4 25820707.5 24967341.5 23074329.3 21992152.4 22209494.3 20186161.9 20916227.4 22571128.3 27636622.5 20266325.8 22256739.6 19082217.8 24502385 22287807.1 20488097.2 20544288.7 22171807.3 21532090.6 22746694.5 24735963.7 26278610.2 25582201.1 29849949.6 27002420.7 21287492.3 19354037.9 25589747.2 20350415.5 27882046.5 25004033.6 25037497.5 30952847 21977064 42008640 47843970.1 34382699.6 29060875.7 10863675.3 30856497.9 15000863 21248832.5 26911421.1 26477695.9 25613407.3 17837534.3 16517946.8 28190258 21316704.6 28538721.9 21761763.6 18938726.6 25438648.8 25521616.4 17311327.2 21147514 23383277.3 26555009.5 25797495.1 25903818 23043711.4 28241090.6 26536402.6 24594184.1 23115484.7 18268962 27678324.7 28475926.7 15768097.2 21624377.8 37461775.5 21093395.3 23160662 25999972.5 24071573.3 20716264.9 24526548.2 22216214.1 20307327 22429072.3 22466835.6 26141823.8 29345190.5 135.0029_44 C05571;C06607 Thiourocanic acid;Diethylthiophosphoric acid;DETP M+H-2H2O;M+H-2H2O Multiple NA;InChIKey=PKUWKAXTAVNIJR-UHFFFAOYSA-N 135.0029 44 4;4 135.0106_113.9 1125550.2 2048197.4 1398843.2 1624894.2 714816.9 1009050.9 657696.2 782629.9 1095926.3 817252.2 795358.5 686299.7 773743.8 580480.2 805849 546839.1 421671.6 711489.2 697035.3 596230.2 733374.3 633046.9 541345.1 789707.7 849425.8 971444.4 1281532.8 796635.3 574036.9 651335.9 457801.3 693200.1 963564.8 598578 516605.4 777980.9 826240.6 618556.4 794004.6 483854.4 771986.6 541441.4 458989.8 880305.3 464201.5 654516.7 280499 295929.5 611794.9 593052.7 2008112.9 1874483.1 2659019.3 1513476.2 821224.4 524057.4 657339 563616.2 863273.4 647460.8 673818.4 790498.6 458870.7 912795.3 540404.7 524943.9 618468.6 700809.2 627478.4 476317.7 770052.5 924164.8 765785.8 479542.3 1082120.5 1069871.5 580625.7 809204.8 541806 617542.7 497442.6 598660.8 607025.8 688790.7 606003.8 518861.7 478931 694633.6 715326 721858.4 606165.2 787145.9 683158 571971.1 711118.8 520886.1 928914.1 802060.7 796049.1 1269937.9 1279082.1 1436194.3 1032335.9 550360.1 1163474.8 540780.6 671826.8 541259.2 653462.6 837408.9 768914.2 680082.4 418044.8 1285347 880302.5 559385.4 864082.9 768482.8 698280.1 707777.6 467839.3 801468.3 601387.6 872478.7 737493.3 1787613.1 1238726.8 513412 661051.1 703620.5 393083.7 573666.5 423156.8 416547.4 528940.8 527632.6 382486.6 336849.7 787707.4 1119341.3 572116.2 497494.8 405392.5 550818.9 453587.7 1412568.9 1226591.9 1625720.3 1804549.9 812005.5 1000461.3 553831.4 626604.8 539134.8 458085 439681.5 581357 1855627.1 487192 1248084.5 387961.6 1326804.3 1221343.7 828806.1 413157.6 1275588.4 454333.3 534284.9 565022.4 719960.5 1226116.9 557636.1 1244559.5 1863000.8 715002.2 599646.6 732822.2 1048689.3 536005 760756.3 551013.3 1097350.2 560591.2 1443423.7 693465.3 1059679.9 855438.2 527288.6 2036047.3 484899.1 956687 521298.5 457693.4 864644.2 546348.9 409877.8 528242.2 484863.3 1038541.2 589555.1 622238 632600.4 427032.9 438810.1 415537.8 1020069.8 1633687.4 1535187.2 521098.2 964381.1 1943649.5 2102652.9 478613.7 1082620.4 901192.4 1105938.9 519691.3 483505.3 343145.7 1246737.6 981015.1 909468.5 1111834.3 857608.5 578446.1 493006.5 533756.7 630449.6 701403.5 534060 850745.3 386798.1 490163.4 505607.6 440276.3 967877.5 496447.5 585812.4 628920.2 711962.9 830093.3 510031 630981.7 1128260.1 640552.4 1466645.9 872584.5 135.0106_113.9 C14292 Dichlorophen;22-Methylenebis(4-chlorophenol) M+2H Unique NA 135.0106 113.9 4 135.0222_67.2 3065554.4 6164702.3 3733661.8 3601890.8 2674481.4 3697541.7 3748321.1 5165220 1730360.7 2033992.9 2208242.9 1778960.7 2793934.5 2639775.2 3030275.1 3778238.4 4116228.2 2753370.9 1881431.8 5645436 2561817.7 4117982.1 3249764.8 2672827.2 2741945.2 4117521.3 3128824.9 2010084.2 4889907.9 2499651.1 4175359.4 6145361.9 6999681.5 1510676.4 3705144.1 2805493.5 4482298.5 3251997.9 4277095.4 3939963.8 3834269.4 4264478.2 3583466.3 4604915.4 2778020.1 3519997.2 3735573.7 3258644.6 3194472.6 2765399.3 6366327.7 6854304.3 4377732.1 4548990 2726610.2 2745689.8 2843903.3 2921303.2 2288181.6 5813567.9 4810417 3245314.3 3649597.2 2909289 4254492.4 3099290.3 6392460.4 2265425.6 2236766.1 3442436.6 2645401.2 3751543.1 3116015.1 3159734.7 4327742 4143436.8 2434075.2 3524500.3 5239748.9 3031649.6 5304780.1 3537568.2 3215401.6 2263495.4 2370631.2 5783118.3 2478160.2 1599367.2 5661079 5479225.8 3171716.7 5228898.2 3148364.6 2122137.3 2391261.1 4964635.8 2742956.7 3053425.8 2809199.4 5118260.6 5984123.6 3552505.5 3329504.1 2551945.3 3327899 2388330.7 2587133.5 3597396.3 4004379.5 4397351.7 3886244.4 3208837.2 4347216.3 3884292.3 3035627.6 1824974.5 2841924 2228767.7 2749517.2 2179095.8 4525941.5 3922954.7 3085988.8 3440653 2653416.5 4295782.3 5523637.2 3609885.8 2386723.9 3423735.8 2316885.1 1665325.1 4192798.6 3279643.3 2514850.5 4162769.4 2076169.9 0 3387620.5 3429818.1 4738752.5 2336439.1 4455582.7 3210534.3 4897240.7 4949294 5135015.3 4841457.5 8716931.8 5881086.8 4470811.2 1292430.2 4875374.7 1546682.9 4866649 2271782.4 2922774.7 4009870.8 3808422.6 4239153.9 2810109.8 4403685.6 2778619 2884681.8 2840553.3 2413462 3270972.4 3043650.4 3040151.3 3514466.8 2497570.9 3155720.6 2564792.6 4596732.7 1946171.3 3224463.6 3964936.1 5150188.7 2410628.7 4475643.7 4344356.1 1470921.2 3024109.5 3000547.3 5378910.1 5354787.4 2585780.4 2379768.6 2030307.9 2981711.9 3923827.9 4297686.3 4829113.9 6048618.2 2261168.5 2497046.4 4449749.3 4325138.4 6348019.8 5423501.5 2953627.9 3219367.9 3350855.4 3883804.1 2963537.1 3317642.2 4227015 3033492.8 2912849.7 2665320.6 4018035.1 4023489 2927206.6 5532420 4023339.9 3691182.4 2953384.4 3053896.2 2720576.5 3665882.5 3462715.1 4566432 4060738.9 3568102.6 3806138.4 3516862.5 3314715.1 3523332.6 2558701.3 2891700.3 3428584.1 3818932.9 2467269.3 2512595.3 0 3083403.2 2518691.5 3393292.2 10658748.1 3388009.1 2983892.2 5206525.6 3079111.1 2823714.6 2935280.1 4558334.6 2602708.8 135.0222_67.2 C07455;C16485 Nitroglycerin;Glyceryl trinitrate;4-Fluorophenol M+ACN+2H;M+Na Multiple InChIKey=SNIOPGDIGTZGOP-UHFFFAOYSA-N;NA 135.0222 67.2 4;4 135.0276_52.8 736303.1 2275832.9 1838141.1 639404.5 926975.4 1112222.8 1078156.3 1209768.2 1220988.3 1195777.2 4078243.7 878204.4 853599.9 1223243 1076464.2 1121534.6 1143112.6 1017814.7 2167981.4 1136694.9 984603.1 1188071.5 965258 840691 1135634.7 575564.2 610272.2 3208446.3 1029902.7 1299973.2 1324655.2 1078716.3 704499.5 801822 894678.5 7582524.6 967081.1 974636.2 1376958.7 3073172.9 1032163.7 890223.9 1084951.5 1041073.4 989198.6 1078451.4 1254559.2 1207199.9 1933952.5 573388.1 4129306.7 3305156.4 2212263.7 603865.6 4182079.9 799731.3 1106094.5 1602139.7 683817.1 1285766.4 1222857.8 1883907.8 576403.8 677282.4 1130205.2 786587.1 1227387.9 790036.4 579918.7 625319 1977221.5 782778.7 1201029 1253215.9 282710.3 3109906.7 695046.1 1273631.6 1112577.4 786143.5 864970.5 704659.6 3600802.1 889319.4 1551806.9 1277723.8 1678469.3 870434.2 1337771.5 950200.3 808107.4 983947.5 699978.6 806674.7 1106046.2 907331.5 878811.1 6390066.6 1103938.8 1877192.5 2054944.9 1813860.9 2691831.7 904529.1 992204.5 805435.1 954082.1 876375.8 1005777.4 1143004.3 1091581.5 1056463 1217436.6 1070964.6 667879 927293.7 829262.2 971072.8 900718.2 1134350.3 1289466.4 1203842.8 1138703.7 2306673.5 775260.2 1033192.5 4432132.4 1115195.7 3884046 1373167.2 918013 981386 979657.7 1136709 987893.5 746066.1 1062925.5 0 1190968.6 806797.8 1008462.9 4252141.2 1328052 921339.1 861419.4 1666397.4 789557.1 1392463 7188202.4 0 4127105.5 1282049.1 1271515.7 528890.7 1069852.5 989774.8 1251906.8 1013093.4 922510.6 934846.8 1095260.3 1730627.2 1718256 1417762.3 761262.5 498182.5 1033839.2 1051074.6 1397561.2 1240194.2 1404808.4 1091081.5 987611.1 348363.9 1618722.8 1103898.6 578883.4 1242201.8 955354.2 962030.8 1660731.4 958300.3 1256595 1456176.1 1784322.5 1429327.5 822382.3 997804.4 717773.8 1093482.5 1383754.7 1265191.3 1470321.9 1999755.4 1036164.1 974166.6 3466587.7 7711376.5 263346.2 3542632 135012.2 2474247.7 1831522 1143326.8 1415331.8 1769962.4 1424192.5 1611800.9 1390130 320001.6 883346.9 976157.6 1286958.6 1949628.8 1195078.3 1447949 1842824.8 1098503 285516.4 1527574.6 1489631.1 1714560.8 104518.5 275640.8 1723671.2 1688591.7 3808562.7 1531311.9 1510566.4 1269483.5 1499088 883041.3 477443.4 1233609.6 0 1439220.9 1412333.2 872363.3 214373.2 1316324.8 1015984.1 1646725 1705042.1 0 0 4767600.3 1068957.3 135.0276_52.8 C00149;C00497;C00711;C03064 (S)-Malate;L-Malate;L-Apple acid;L-Malic acid;L-2-Hydroxybutanedioic acid;Malate;Malic acid;(R)-Malate;D-Malate;D-Malic acid;Malate;Malic acid;2-Hydroxybutanedioic acid;3-Dehydro-L-threonate M+H;M+H;M+H;M+H Multiple InChIKey=BJEPYKJPYRNKOW-REOHCLBHSA-N;InChIKey=BJEPYKJPYRNKOW-UWTATZPHSA-N;InChIKey=BJEPYKJPYRNKOW-UHFFFAOYSA-N;NA 135.0276 52.8 3;3;3;3 135.0481_87 1204582 3731782.3 962014.6 1303411.1 3383348.5 0 3258477.3 2081645 0 0 1745002.2 0 798546.2 0 0 0 0 2878714.2 1542862.5 0 0 0 0 1274346 0 1392873.9 1367585.4 1584755 0 2038928.1 390956 6988621.1 1655204.1 0 0 1444821.7 970100.9 0 0 1439694.3 0 0 0 0 0 8630065.8 0 0 1037135.2 1035979.4 3811897.7 8248241.3 2871629 2863266.9 554040.5 3535223.5 0 0 5353001.7 899013.8 739890.6 3576306.4 1011931.7 4125565.7 1330163.5 0 0 478870.6 2158907.1 0 1797851.7 1154878.2 0 0 2773787 2894468.7 1026560.3 1636240 1052284.2 4513847.7 1315086.1 5945847.8 383871.2 2001950 0 0 1130810.7 1258746 1090835.7 762670.7 0 549957.5 878182.7 0 1903320.3 0 4244542 903926.6 1002109.4 5142819 4835565 1739863.6 1692155.7 0 4865412.6 1188704 1115036.5 1618836.1 1624580.8 1592337.1 0 0 0 1378649.5 1512400.4 0 892495.9 1052740 1344645.4 0 0 1000179 0 1244613 0 0 0 1258617.3 1294482 9723414.8 1048573.2 1494163 0 0 1162878.6 1250619.8 3671253.6 0 2980537.9 0 0 0 762492.3 0 0 2539397.7 2531062.2 2733164 6181596.7 4208175.1 1069110.6 0 0 0 0 0 3014398.2 0 1188712.3 0 0 0 2614135.7 0 0 0 0 0 0 0 0 0 0 2199992.2 0 661252.2 1487285 0 0 0 2682891.6 1584636.6 0 0 1235185.7 0 0 1151694.3 3834007.8 0 0 4895223 0 1322518.4 0 0 1046639.5 760205 5075724.6 3686526 1223896.2 1286188.9 2982705.9 0 4285422.2 0 8211240.8 0 987712.2 1354404 3395494.3 2023359 3521392.4 0 1080286.2 0 0 852382 0 0 1061321 776067 1523299.2 2019493.2 5767736.1 0 1270982.8 1576805.3 0 1845375.3 1091827.8 1538188.7 0 0 0 0 0 0 595834.4 0 0 0 0 482516.6 389609.1 2424046.6 4786338.8 135.0481_87 C04022 SS-Dimethyl-beta-propiothetin;S-Dimethylsulfonium propionic acid;Dimethylpropiothetin;DMPT;DMSP M+H Unique NA 135.0481 87 3 135.0661_75.5 42709013.3 23689792.8 26029626.3 26512662.9 43743073.4 24128492 23434153.6 21778414.7 23027850.6 22575727.4 22451244 22677829.5 26805217 23256765.4 23349686.2 19386653.4 23405305.9 22390220.5 20527121.7 25601367.1 23871276.6 25387690.7 24888329.8 24952695.4 24997519 21233431.8 21078584.4 26814581.4 33756287.9 25245504.3 22115907.2 25485309.3 18066691.2 20975128.5 22189395.8 20164570.5 19295046.2 22665218 19672172.9 23270307.7 28116178.7 20192109.1 23214316.4 41653485.7 40337544.8 40693360.7 46875761.5 40886374.9 19585766.7 19040910.4 50366918.1 45111503.5 37523454.6 37796326.7 20801735.9 25246106.7 22651271 24370548.5 31422662.6 28751848.8 30245602.4 29639968.7 37763852.5 26092930.5 32575833.8 31761458.8 28888836.3 25940845.6 41411217.7 39537987.9 22268087.1 23587355.4 31581622.4 34284201.5 31706903.6 30178550.7 25385597.5 40082329.9 31590301.9 34877776.3 31214098.5 49976916.4 49521315.8 24958454.6 23329448.8 25826394.8 21105036.1 24834834.8 25092442.2 18262279.1 23710296.2 20456451 18888919.1 23871766.9 23973301 24053795 24712133 16957812.6 16408982.2 28160776 31092048.9 20075594.5 19462307.6 19676899.7 30409262.2 25342813.5 30251036 27538055.7 28748948.7 35562912.8 32881694.3 33013999.3 30298592.3 32234981.3 33975428.9 26982681.8 22300563.9 18759306.4 20771332.6 21696665.9 23806466.3 23241610.7 22212622.4 21243187 24838823.9 25204860.1 22999309.9 25025750.9 20221209.4 25655288.8 22494983.5 22958634.5 27141392 24628694.5 25488144.5 22203002.9 21347915.7 39297189.3 21893584.3 54469168.6 32382869.2 22310869.9 38815928.9 28183623.8 25958975.9 33613759.8 36110728.8 35072975.2 59296381.2 35152444.4 39934144.5 7114370.3 16737873.2 14722554 26693512.1 9438187.3 19850936.9 19322309.7 20270432.4 31752040.1 24683565.3 31209011.9 21926645.6 18842276.6 15733758.6 29410348.8 27662890.8 25242273.5 15952539.4 28319789 27356874.9 25448526.1 22540834.9 35414424.9 9772841.5 24935042 32397443.3 32887002.5 26913882.3 40891389.7 35227689.2 26968070.5 22915849.9 30870332.7 32170720.4 28649256.5 28427176.2 25413985.9 43716385.5 33073383.6 26968965.9 31968134.6 31692121.8 28644939.1 25393413 29167406.7 27640036.5 15786004 27643477.6 34487043.1 21031695.3 19485283.6 29380974.1 21006324.6 30073009.1 28697095.6 34344793.8 35397475.9 32677710.2 33158039.7 35047806.2 33706555.7 34275746.5 38092813.1 34833105.8 42733293.4 34100356.7 30798382 31342419.5 29844677.3 31601522.7 34240652.3 29217276.6 27475182.3 37684016.1 29207278.8 29887909.9 29169105.4 27519527.8 31789897.7 23458630 23094884.7 19802951.5 20285726.3 14778973.2 22233477.4 21653169.7 21342079.6 16233996.7 23189933.4 19021819.4 16329330.1 19688170.7 12307178.6 11451476.3 16027013.3 18417754.1 135.0661_75.5 C01801;C02783;C04039;C04272;C05649;C06257;C08347 Deoxyribose;2-Deoxy-D-erythro-pentose;Thyminose;2-Deoxy-D-ribose;2-Deoxy-L-arabinose;23-Dihydroxy-3-methylbutanoate;23-Dihydroxy-isovalerate;23-Dihydroxy-isovaleric acid;(R)-23-Dihydroxy-3-methylbutanoate;(R)-23-Dihydroxy-isovalerate;(R)-23-Dihydroxy-isovaleric acid;(2R)-23-Dihydroxy-3-methylbutanoate;Dihydropteridine;67-Dihydropteridine;1-Deoxy-D-xylulose;2-Deoxy-alpha-D-ribopyranose M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=PDWIQYODPROSQH-WISUUJSJSA-N;NA;NA;InChIKey=JTEYKUFKXGDTEU-VKHMYHEASA-N;InChIKey=KVDQMARGGBLIJM-UHFFFAOYSA-N;InChIKey=KZVAAIRBJJYZOW-WISUUJSJSA-N;NA 135.0661 75.5 3;3;3;3;3;3;3 135.0805_27.8 4806683.8 9811318.7 5994722.6 234998.6 11984495.2 26812318.4 23512390.8 25840345.7 30930917.6 42144857.7 42465460.6 27272620 14503088.4 29777440.2 28445410 16100501.1 34762872.4 24890016.4 43820500 50245971.5 46294137.8 25137699.2 31691796.7 33279255.4 67296525 1822719.1 0 49724195.5 26179945.7 45447224.9 42107577.3 26412089.4 33435075.1 37283960.4 34280449.1 39780649.5 52701950 31707098.4 18289015.2 23711232.5 16345329.4 24830871.7 32215992.3 39027373.1 32688782.6 28779139.7 14857734.5 9997562.5 2197281.3 8869887.4 11567626.1 4982458.6 14470556.5 15109421.9 28916280 19230021.2 29875940.8 22808272.5 13117516 24967703.4 34446744.2 37370253.5 20614089.3 23888293 30211015.6 30505676.5 9896391.3 20087609.8 18347014.9 50169053.9 62302879.9 38048043.3 20084761.1 28182934 5282978.9 0 42772605.5 15512032.8 48897000.6 53464899.6 63378263.3 46735016.3 37284999.7 22822027.6 15796562 21339543.7 28428653.8 24281385.5 39189650.6 27506708.9 30175440.2 31337742.2 40352572 23181659.5 22366836.8 32708758.9 35310221.9 4207633.3 3237452.9 17307377.6 4762438.5 8896006.7 9045647.6 22356872 36881398.1 43318185 28114278.3 12598549.3 31013743.9 35971538 21487611.5 28895034.7 36517688.5 35515166.7 48102891.1 18717772 53698002.3 32039456.6 18561544.1 20526817.8 19374971.4 78288473.8 16837958.3 0 26236303.9 45996472.5 25243562.8 33362876.2 34097637.4 21766929.9 33049816.6 29761828 31313313.1 24648122.4 37156282.5 29509550.6 21626295.3 0 39085498.8 24756187.8 26522513.8 26551837.4 53747816.8 47076886.4 24449747.6 29318637.9 159733.4 1074652.6 6563009.7 14311952.9 10817637.2 13036568.3 28695825.9 64384070.3 23275869.4 27885196.9 21827647.2 32231252.4 15661311.2 42008344.5 27424058 16562429.6 32536782.1 32910366.6 30683580.1 37037569.2 24694675.6 16844100.7 87416963 23375964.2 23613370.2 23692899.9 23934903.2 12317115.4 16272147.3 93457181.8 59648393.2 23973882.6 28382450.5 28432012.7 27975304.6 25002557.3 19279430.4 31865236.6 55237094.5 22647938.1 20179244.3 26145339.2 34859066.4 24320421.5 13159245.8 28658332.8 24872468.6 30110550 21682426.1 28164365.1 15164594.9 12832310.4 18630874.8 18780116.4 14044133.6 12661518.2 26936020.9 26850497.5 25688858 25055433.1 30066632.3 28269243.2 17904021.3 31708397.4 37593915.4 29347178.4 19128861.5 25097603.1 27306472.5 26460435.9 19224541.6 22680725.3 42986907.8 28623339.8 24529823.7 26597476 4456500.8 5078935.6 25822642 35212765.6 87731137.7 27466539.2 33439193.5 31292274.1 33648260.4 29763464.8 28477981.4 31425387.8 13744084.9 31649534.3 21139530.6 43351918.8 98023027.4 24858969.1 26143774.3 17847809.7 22411038.7 7334975.5 6781517.1 14200498.6 13502986.7 135.0805_27.8 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 135.0805 27.8 3;3;3;3;3 135.1016_24.2 7385469.4 4687226.9 44530171.2 44972113.2 2692039.6 6399205.7 3998606.2 4588009.2 40446871.4 39303241.2 3352228.9 2528747.8 3028077.7 3419054.6 4398768.2 6894806.2 88304209.8 1706083.8 13138579.1 4505798.7 2780342.8 33448102.1 2497235.1 4055442.8 3403979 46112152.8 46291840.9 11827619.8 34153515.9 4318643.8 102689707.9 1077534.6 2311862.3 411807.4 3344657.6 3028288.3 1983898.5 2449189.1 739718.5 596946.3 41838438.4 788462.4 1254623.1 2440681.7 39006971.8 8013201.8 7205925.4 3241139.4 41020901.9 42813743.2 3606604.6 6815011.5 66854320.8 71301076.7 6269965.6 5541605.1 5233165.2 5480202.2 3587095.2 5039319.1 4550668.1 3956541 5064560.3 7320585.4 5518714.3 7016632.7 5255156 5927736.6 7773581.7 8994881.1 5613626.2 5231998.9 6305944.6 7454602.2 68688354.2 69440966.4 1181447.7 7811337.1 4798376 6121023.4 2805852 6728572.9 34320919.3 5891336.8 7253324.9 5635433 8234171.7 34334748.6 5700831.3 7964326.1 7147048 6977534.6 8499200.9 4430496.2 5372579 7743874.3 5743686.8 68501889.3 69925354.5 6082778.4 5073106.5 43577000.2 42990343.5 8881484.8 4304838.1 1597002.6 39370551.4 10604811.7 3925040.5 74209611.6 6132606.5 71734238.2 4861479 6642523.8 4882141.9 5795183.3 10356000.7 2764886.2 16144199.2 3692046.7 2508887.8 4765837.2 4476365.4 42942009.6 3835374.1 5486991.2 2694020.2 4610560.3 5117907.1 78480088 4419754.6 8135827.4 4095541.9 94004884.8 5760949.6 8298244.3 40734647.1 2278471.2 5108373.6 3651923.6 4628236.9 5487693.8 6514938.5 4446442.7 5752002.1 4862187.9 43395076.5 45279051.5 5435139 5686116.3 52194522 44974165.7 5404857.2 9096133.9 5169658.1 5356283.2 4872711.7 5152865.2 4936409.5 5477275.4 5524899.8 7612878 5914907.7 6673669.3 13750029.5 3341671.9 4742079.4 3890876.2 7282923.8 5431549.4 7358104 6882540.2 7399282.1 55302655.7 47275394.3 6933102.4 5462770.1 5662952.7 6296522.1 5057275.2 6961540.5 7799714.2 8222401.2 7135717 5388958.7 5554844.2 104354847.1 7063301.7 7888554.1 8534556.5 8040424.7 4346376.1 7373800 5477978.4 96653031.6 6616546.7 60658564.8 42486822.7 9092604.6 6996920.9 71067317.5 69980871.4 15354429.2 6014266.4 6800408.3 16670192.6 3050554.8 7073793 4453549.5 3732318.8 3323506.7 8462237.8 6172499.1 3610557.2 6705434 8784433.8 5869587.5 6294861.2 6660888.4 4664836 25362524.1 2977503.9 68489510.8 68375511.5 8791876.5 7697392.4 7970667.6 7155657.5 7482240.1 4664478.2 5941034.5 8637962.5 7010902.3 7700052.9 2987466.5 8957031.1 3900359.8 8092129.3 5900537.8 5352955.6 2062128 4207455.4 26010491.9 69936602.5 72279367.5 1517152.9 4659914.2 135.1016_24.2 C20334 126-Hexanetriol M+H Multiple NA 135.1016 24.2 3 135.1016_288.1 16346348.4 6779512.4 9182409.5 10762878.6 9068454 7118199.1 4700577.9 3443030.1 9945744.7 8280891.2 3824183.9 3388172.3 4391521.3 6666289.6 5027719.6 9379380.2 9947697.1 5397308.6 8023647 5155144.1 3946276.2 4929601.6 2977074.6 6172205.2 6170389.5 4220093.6 6424469 10476000.3 7841750.3 4773787.8 7673104.6 13977860.1 12764079.2 9233728.7 7940422.6 8222118.9 8163595.6 12132668.5 0 8175168 13583175.6 10810972.7 8478023.9 5144693 8761740.9 11670120.8 10412651.4 2369665.3 10473432.8 6507363.7 9015965.9 6869825.7 2497798.6 4247969.8 6199877.8 6678325.7 7641881.1 3467214.9 6716914.4 7047911.2 6699120.2 5423793.8 3492641.3 5612131 6973882 6367180.9 5099153.9 6056124.7 6851511.1 4567985.1 11792187 2319478.8 9351805.3 8424580.3 11803620.4 13829156.4 11269786.8 10986167.1 13877692.8 4193767.7 11729501.2 6810021.4 9614443.5 7651241.3 8960362.8 2211068.8 4016201.7 11827240 4631415.9 5786989.4 6143989.8 3736224.2 3736467.3 2876280 8460972 8239373.3 7554915.5 14981693.7 12700736.6 6163588.2 10579149.1 10929354.1 11057788.6 7852083.5 8044152.2 6722663.6 15050271 12786584 6126679.4 13945949.3 8881178.9 15415608.3 10869833.6 4186308 9343389.9 5248225.8 9229873.7 5765530.1 11154400.4 6885176.2 10259923.3 10072855.3 5336930.8 6861732.9 7927745.4 2149919.7 5282482.1 4642322.7 5353382.6 6702725.6 3602821.1 7845656.1 3721987.5 7193014.3 3400565.5 9521003.4 8540228.8 3755729.5 3643493.7 6043858.5 3929720.5 4760872.6 4495080.8 6609823.3 5400683.3 2730512.8 3425112 3510401.9 4871646.6 2640666.5 9690564.7 8594151.1 4114555 7443439.7 3485965.7 7647159.4 6024271.2 6025691.1 2837097.5 7441240.7 2519581.7 8555103.8 6531502.4 4617390.1 6866581.9 5455177.2 4273580.2 3803748.3 4360174.4 5274823.6 3367550 3609122.3 5245672.1 9557407.1 10541296 5948521.2 7069047.7 6402368.4 3469172.5 7184807 8830923.8 2273914.3 6595916.8 4716204.5 9602122.3 8216834.9 14134203.8 11670352.9 7853582.3 13739844.5 6134471.2 9033872.3 5414573.4 6819345 15611126.5 6290292 10469483.4 10463617.3 10985142 5009719 6800734.2 10317525.8 7288885 7772009.8 5554199.7 2832442 2544070.1 5381236.5 5424247.1 6988378.6 4071914.7 6441755.4 5240378.2 6450802.8 4580290.2 5284893.3 6611357.5 6622929.3 9733466.6 9257644 11817636.3 8286277.2 9127711.8 8410167.2 7398208.6 3778036.9 5736988.2 3701874.9 4352536.2 3580059.7 3828924.6 6852335.6 9257108.3 6070424.9 5892480.1 5346804.8 7343305.6 6075339.8 11187126.1 11558526.5 7336696.7 11978048.9 16443865.3 14533966.2 15799625.9 16043969.5 9425591.9 135.1016_288.1 C20334 126-Hexanetriol M+H Multiple NA 135.1016 288.1 3 135.1042_96.4 633935.6 616543.2 826947.6 598775.6 621571.5 1310814 624050.8 566556.3 587074.4 6998582.9 765685.4 517689.6 578522.2 577134.3 480821.8 520463.5 561087.9 652527.6 778066.4 569341.3 520029.4 546445.1 639785 649543.2 666011.8 873907.9 800958.4 649695.9 823107.8 576937.7 580377.3 527755.5 795485.8 591488.3 637230.1 628163.3 821552.6 619410.8 511538.6 528870.8 506349.1 580597 542184.2 0 621768.3 741992.5 716361.1 1080882.5 0 2023199.4 630123.7 1213890.6 249603 406876.8 349031.8 739591.5 462578.4 834333.8 71271.9 347127.3 1680099.7 519907.1 3337889.5 2530820.5 1574172.9 174996.7 49873.5 6207.5 684121.4 172633.8 536350.3 434422.3 1700085.8 952385.4 278670 279746.9 168423.8 1209505.4 695542 1114653.8 0 876311.5 0 471237.4 306290.3 390962 489535.9 197785.8 272361.5 8408.8 1539592.3 824972.2 724922.9 1004625.7 225811.1 1074984.9 1994676 1624786.8 564066.7 754460.1 1149547.1 851732.4 1057428.1 788682.1 560279.3 1797802.6 0 880305.9 90096.4 271016.8 812634.4 1443816.8 928885.8 666158.3 1697111.7 1586827.7 261906 157201 317344.7 598565.1 565523.5 242195.9 1167285.5 68297.4 151291.5 1062781.5 853311.2 694900.2 337639.8 649313.2 88751.9 1087211.3 597284.3 1641937.1 50638.7 787034.8 105848.6 1103878.3 286375.3 772442 1407275.4 2225661.2 1321516.8 105923.5 90418.7 2288566 316300.9 203988.4 2088835 1225001.5 0 0 16631.2 88743.5 1277619.5 2793111.6 1911160 0 0 21616.5 881139.9 440651.4 398504.7 0 486073.8 1164145.5 0 832563 931928.6 492383.3 1478564.2 604263.4 738601.1 785398.1 374989.8 282442.6 1134120.1 2816959.5 0 1222667.4 578233.7 189906.6 138691.6 153360.5 1158904.7 2178580.4 507435.2 0 1348161.4 321999 879060.7 804146.3 391786.9 807983.8 448571.5 1439177.4 731567.9 684579.4 1800459.1 611976.2 0 382801.5 1273592.6 249099.8 458935.4 1373101.6 1088053 562002.9 597819 749238.4 1129326.3 1977810.1 7748.4 138396.4 1459739.2 1587575.6 1735015.9 423713.1 29663 1250783.6 2089952.3 1904746.2 1516561.1 0 254999.1 2156120.7 0 1323462.5 188529.9 1909127 173172.6 694087.9 264585.9 612065.8 0 123281.7 362814.3 2331371.1 457497.2 0 0 397469.5 1262022.8 691699.3 665795.8 1730471 236212.7 135.1042_96.4 - - - - - 135.1042 96.4 4 135.1096_45 2112154.8 1698283 1938350.9 1171613.5 3225584.9 1806852.8 2721249.1 3227158 1418286.9 2091126.6 2037655.6 1249118.7 1310520.3 1614872.2 938252.6 10777908 2211938 4493094.9 1975607.1 1542985.9 3436245.5 3563049.8 1142742.7 1241661.8 1313651.5 1062727 2599493.8 1693701.8 3194503.2 1850563.4 1877638.6 3101031.2 2762469 1447682.8 3640580 3061078.6 1093905.1 3469383.5 1111259.2 2592806.1 2676676.3 3729284.2 5163334.6 672297.4 4991730.4 2432966.4 3423707.4 1633325.8 5669585.7 4588136.7 1913269.6 1748811.6 1574584.1 3601796.1 1880448.8 980436.7 1682927.4 1856127.3 941373.5 1440066 4155798 3468290 3042126.2 4017729.9 4172950.6 3051465.8 1665079.5 6369087.9 1340723.1 1652218 2021271.5 862073 2698466.2 4238510.9 1777860 3330867.2 743185.8 1210346.1 2783410.6 1669713.5 2233473.4 2985699.9 2056180.7 1295762.1 1825738.2 2112663.3 1233219.1 3974116 2688633.3 6390053.3 2667630.4 1792077.9 1113180.4 720736.9 4520074.6 8371247.3 792674.6 1367830.1 3745002.8 1357047.7 1864435.1 2442730.3 2138106.2 1778545 1283396.8 3216326.4 1303257.1 1346510.1 901226.7 3083805.5 1115066.8 5847133.4 1559275.1 1350565.7 3186432.9 1418554.1 5175306.5 8168771.9 3275568.4 4015910.7 2790273.4 2238744.3 1780360.3 2867355.2 1848346.4 1586510.4 1496693.4 1207160.5 2039919 1542855.2 1772276.4 835599.1 1564273.5 1981075.2 1042286.6 1198747.7 1313851.1 0 6909311.9 1760730.2 4924549.5 1810876.3 4163460.4 6025312.8 1697236.6 2309986.8 1962584.6 2436769 4290053.7 5312511 3324040.6 2395529.9 3218680.2 2050355.9 2686402.1 1322883.5 1779567.8 4737719 1482091.6 1547237.9 6718392.6 10146209.9 1602709.5 2237036.4 2006668 2144332.9 1363726.6 1482980.5 2643093.7 4737972.5 1118154.9 1497533.9 1525002.4 2415477.5 2171441.3 1519393.8 1611389 2120147.9 2268176.4 5405460.3 1328321.9 1711455.2 1241257.6 1273048.3 1967974.3 2277559.4 5285662.9 1331562.1 1713566.5 1965061.4 1469155.1 2591850.9 3313417.8 3634014.7 1757856.1 3097234.4 2855930.1 1594095.1 1883443.7 2050919.2 1557528.2 2340944.7 1279285.3 3475122.1 4667424 2040695.6 2595575.9 2022147.6 1016237.3 1680529.1 3397151.7 1706426.7 5025653.9 2837622.3 1806090.6 1274902.2 1751287.7 2581409.6 1552042.6 6972883.9 1606695.3 1454964.6 1489405.8 4263086.4 1030499.5 2634427.2 6554692.5 1512574.7 1053124 4961357 1892225.4 1262512.9 951738.3 980939.2 0 1052039.7 2067769.6 3727529.9 8103691.1 1593634.3 1630216.6 2946681.3 4005594.3 2890018.9 1015871.2 3507662.3 1705539.1 135.1096_45 - - - - - 135.1096 45 4 135.1168_224.5 1533074.8 1272957 1162289.6 1758881.1 604503.4 1109619.4 1195927.8 898656.9 567433.6 1558039.2 1279604.2 1218414.2 1040112.4 668365.9 828560.1 450122.8 918215.7 1419365.6 1315179.2 1182615.8 1457549.9 732565 1197808.8 1153044.4 1841390.3 1266810.1 952216.4 923641.4 1652131 679468.3 1463402.9 1571375.2 1123741.4 1137197.7 1617510 2183370.2 1321655.7 1793950.4 1258014.6 1279800.8 1814763.5 1791546.7 1077575.3 1201386.7 1966037.1 1418470.2 1374478.9 752238.2 1449584.5 519247.9 1433458.6 1428515.7 1482497.6 1484900.7 1231318.7 1254958.6 1907382.7 1068943.7 1026391.3 635464.9 984033 1437052.4 997526.2 973790 1353150.2 1302544 1752207.5 2043481.7 1303662.7 851842.1 1476994.6 1065916.1 919227.1 1379312.1 1960474 1125800.8 721214.9 1056055.2 789538.8 924194 1050307 1636810.7 1499606.9 934255.8 1159840.9 678211.7 1797354.6 1141072.9 1053642.4 611142.7 1352164 1293180.6 1060187.9 1974586.2 1005181.7 701509.1 1365110.5 478909.8 2130365.7 1306775.9 1970568.5 1202029.4 1613655.9 708004.5 1312440.4 1109600.8 1537055.8 999559 804012.3 1450612.7 1321147.5 1277352.6 1070644.5 1375445.5 1872107.6 1033325 820665.2 1268989.7 1213114.6 1024135.2 960578.3 1713940 1277319.2 2136632.1 470361.3 1077270.3 1721413 1206940.9 565940.6 699479.1 931616 1176904.4 826683.1 1328881.3 1321025.5 1011941.4 776649.2 734511.1 1284693.3 712647.9 1442700.3 961292.2 1618633.9 914846.2 1891282.4 1558796.9 765102.5 1740985.1 1756223.9 1286273.7 1737841.1 1450844.8 1123337.4 1076975.7 1315612.9 772916.6 1279387.1 1272233.7 900356.5 768046.6 930925.1 1368238.7 1378126.8 1452380.3 1187750.7 614416.3 999083.7 428801.8 704493.5 1521157.2 1231220.6 760319.3 1740203.3 1346187.7 1396423.5 1578107.2 948833.2 2229584.3 1274629 1017701.3 1239939.8 1001084.5 2039160.7 670087.3 1120518.2 492054.7 1356174.5 1939026.9 990602.9 890399.6 1122363.8 981944.3 1865728 1364198.3 1366698.7 818048.9 1105749.2 1562314.8 1650638.1 1997893.5 1312245.4 2016388.8 1376254.2 706510.3 556128.7 898654.7 1298077.9 830993.6 1156584.7 1276126.4 1374710.7 1081470.3 609249.9 1237289.5 1077478 892626.2 916228.6 1028018.6 685325.1 996881.8 1619209.1 1484763.4 2195609.2 1701560.5 1295158.6 1833641.2 1811363.8 1315111.9 1539436.4 770030.2 882589.5 663970.5 976327.3 1202534.4 1421961.9 742979.2 1302362.5 1660219.5 1569888.4 1399524.1 1188809.4 879912.1 1740974.2 1295485.8 1456897.6 1325488.7 1469627.2 135.1168_224.5 C06575;C14142;C14534;C14583;C18150 p-Cymene;sec-Butylbenzene;(1-Methylpropyl)benzene;2-Phenylbutane;1245-Tetramethylbenzene;Durene;14-Diethylbenzene;p-Diethylbenzene;n-Butylbenzene M+H;M+H;M+H;M+H;M+H Multiple InChIKey=HFPZCAJZSCWRBC-UHFFFAOYSA-N;NA;NA;NA;InChIKey=OCKPCBLVNKHBMX-UHFFFAOYSA-N 135.1168 224.5 3;3;3;3;3 135.1168_26.5 3243107.9 4756470 4210500.3 1063916.6 8365290.5 5209776.8 7788519 5781722.7 5600045.5 9751030.4 11968436.1 4048191.8 2770105.1 2887971.2 4627094.4 4424416 5760887.3 10186371.6 14213585.7 6150233.3 7272971.9 5140774.5 7078663.5 5736211.1 8986156.5 1509161.7 3994586 11197085.5 4515000.7 13608933.7 7303141.7 6737761.3 11543961 6017196.7 3187011.2 8491602.6 6806791.3 9052949.5 6897333.3 5661893.8 4281965 5714869.1 6805894.1 5321057.7 7712831 5951542 4994149.3 6204752.3 2100059.9 2750510.9 5270695.8 7116376.2 1522434 2059428.8 6757940.5 6146457.7 8504029.2 7871610.4 3959940.6 8828818.2 5603373.1 12151448.6 4600496.4 7392127.3 4922459.9 14251648.3 4819454.4 10788593.9 4995430.5 6118814.9 11372316 5878632.2 5000713.4 5237766.2 2111599.8 660418.3 2980552.3 5846302 8298817 7364395.2 6257250.4 5838512.9 4887912.2 4259964.6 5340052.6 4938130.6 5551130.9 5433780.7 9450426.8 6276988.2 4946846.9 7804424.7 4685969.2 4443225.9 5126126.1 7511438.7 8606119 4262524.5 2006857.4 6971419 5217155.3 3163181.6 2877099.3 5430986.9 13179629.5 12150588.7 6692985.5 4791905.2 6590508.4 6700665 6158729 7311056.7 8649382.1 4196824.3 8814530.3 4903722.3 10012887.1 11070543.1 5915905.8 9621779.9 5095981.1 14379740.2 7327259.2 2092005.3 7597255.7 7731957.3 1937865.8 6642785.7 6695112.5 6161487.8 4067353.7 6445296.3 5934535.7 9467468.2 5433822.4 5433962.4 5528778 387260.5 10318541.9 6152572 6338296.7 6245879.7 5026935.9 3341683.2 7965213.9 5615352.1 777948.8 3409906.6 5758239.3 5731822.6 3161587 3511113.9 5048181.8 5015087.3 4813287.8 5692054.6 20259782.7 8588504 7938593.2 6260332 5171978.3 4490236.6 5470650.7 6096491.3 7045933 6188137 5361576.8 6120297 9402874.9 18802462.5 4947722.3 4936603 5219631.6 4541752.1 5044132.1 7757328.7 6629257.9 6112510.5 6472865.8 5730610.3 8251565.1 5112522.2 5914595.3 6139123.4 6393463.4 5647351.6 7094218.6 5717115.2 4763711.8 6215352.2 4445568.3 5351789.5 7076038.1 6669918.7 7466385.7 5107565.3 3374231.2 3165822.9 6611690.1 6301946.3 3224257.1 4415308.9 5226419.1 7727051.4 7117593.8 6173582.2 6402801.4 3988338.2 6387210.8 10014815.5 6258072.9 6364890.9 8001793.1 9741942.2 7284222.2 3877293.3 9574511.2 7510110.3 4621713.7 7392347.4 7246661.3 5334025.1 795415.5 1554183.2 8555898.5 5802399.7 9688140.4 6816095.3 4791292.9 6965413.2 10218607.2 9627925 5482000.1 4163897.7 187171.9 5849310.3 4685275.7 6162827.8 12605639.5 5499107.2 4547736 13123774.5 4709887.4 817240 3312717 6035911.2 4311096.7 135.1168_26.5 C06575;C14142;C14534;C14583;C18150 p-Cymene;sec-Butylbenzene;(1-Methylpropyl)benzene;2-Phenylbutane;1245-Tetramethylbenzene;Durene;14-Diethylbenzene;p-Diethylbenzene;n-Butylbenzene M+H;M+H;M+H;M+H;M+H Multiple InChIKey=HFPZCAJZSCWRBC-UHFFFAOYSA-N;NA;NA;NA;InChIKey=OCKPCBLVNKHBMX-UHFFFAOYSA-N 135.1168 26.5 3;3;3;3;3 135.1209_126.3 3764776.3 1737177.2 606636.5 1178028.5 2088714.1 2306238.4 1187910.1 3415679.6 3133432.6 2224100.2 2416105.6 3393370.9 3065695 3150033 3695735.3 2737562.4 3199214.7 2358988.8 3584766.4 3810125 2538661.4 1858502 2799382.6 3159369.1 3434255.9 2449817.7 1393675.3 3099526.4 3193173.3 1102572.5 3652845.3 2438710.1 3255293.6 3512142.3 3173267.9 3559871.8 3339717.5 2382005.6 2389947.1 3164857.2 2970197.1 2239065.2 2560899.9 3173623.5 1826389 2209348.7 2608833.1 2009441.9 427822.4 1658144.3 1417975.4 1464703.2 528630.6 1720169.7 1465755.5 2971129.5 2520224.5 2803673.5 1371108.5 2956736.9 2234361.6 3098942.7 2664606.8 2898288.8 2901359.2 2815781.2 3293812.3 1369335.2 3948982.6 1349056.6 3462444.3 2310676.7 2213733.5 3108231.2 1908048.4 1212252.1 2310299.4 2753254.9 2388539.1 2653290.7 3663791.6 2443189.5 2072129.9 3386385.3 2493033.8 2072999.6 3283643.5 2911920.4 3369734.7 3482998 3652768.7 3387680.2 2512748.8 3364555.6 2587429.6 1305978.5 3889015.1 1024460.1 1656091.6 1667485.8 1966876.7 725968.2 1886288.9 1868170.2 3154100.3 2716099 2076841.2 2985434.5 3081576 964817.5 2873255.5 2178587.3 3552642.4 3043319.1 3476084.3 3545203.8 3118425.9 3569843.7 2286468.8 3609222.5 3268278.2 2188941.2 2448012.5 1692630.5 3050943.1 3378189.5 2163856.7 1570480.7 2236419.7 3616950.5 2512018.1 506003 2231565.1 3441715 1989989.7 2944834.8 2489393.4 2523754.3 3499399.8 2800793.9 2478755.8 3597011.6 3408202.3 2711806.5 3500948.2 3107619.3 955982.3 486976.4 2788010.9 2057677.5 1697934.5 1120752.7 2975689.3 1983311.2 1942946.8 2871561.9 2913730.9 3705782 3014817.7 2812368.5 2482189.9 2642587.4 1262900.1 2549585.2 1571052.2 3670078.2 3738862.9 2887677.6 746445.4 3972210 3093411.3 2549018 2747935.6 2777241.4 2151336.1 3672057.6 2843223.1 2052553 1070865.8 3271976.4 3713360.1 3586469.5 1792105.7 1237379.2 2877582.5 2920528 3730264.1 2854973 2686153.3 2562989.9 1983623.7 2661221.3 1126296.3 2749327.2 2595501.6 3233667.4 2858784.1 865702.1 1776332.1 1429640.7 756030.6 1847437.6 3643663.4 2375344.9 3027149.7 2023437.7 1732544.5 3275460.5 2918483.3 2521579.6 3481469 2383941.4 2094147.4 2234254.5 1588465.1 3293340.4 3315722.7 3565710.6 1866556 3789561.2 3008268 3141905.6 1003901.3 911295 3462881.7 1608514.3 2535171.6 3592705.5 1858423.9 3493841.4 3597050.6 3573930.6 2557416.6 2678829.7 1956508.5 3719115.5 2917722.2 3220279.2 3880540.1 2530633.6 3777362.6 2527934.5 3518925.3 1384993.7 1363244.8 2122302 2572607.1 135.1209_126.3 - - - - - 135.1209 126.3 4 135.9772_69.5 663501 3711987.4 2254055.6 2052867.2 354165.7 1648374 567384.3 1043265.6 867412 717579.5 589331.5 444760.8 1036763.6 476737.5 0 383652.8 851365.2 3039417.2 456252.5 554731.6 666745.7 621911.2 559304 393178.6 731380.9 1947855.3 1839136.5 1037820.9 720846.1 527145.3 460052.6 521430.1 636915.3 490319 599257.8 360790.3 869827 526579.4 546867.1 380675.2 472550.3 489917.4 2833241.2 468564 399942.9 629938.9 564810.6 619448.1 2348063.4 1695477.7 3089026.5 2220347.7 1316715.1 1267345.2 355882.2 784942.5 326216.5 401238.5 4304753 1712252.4 2455050.4 0 534035.9 342098.7 1681261 354522.3 519464.8 317064.7 764383.5 430736.1 1715978.8 608076.4 681979.7 368705.4 1187168.6 1324334.4 319182.8 453399.8 558177.9 552241.6 568396.5 350502.5 546126.8 1567178.2 1308782.4 562763.7 3852321.4 1216410.6 940555.5 540086.7 399221.7 593218.8 977695.1 526969.3 1593947.6 413054.2 635894.5 1187709.1 1153684.9 2229070.1 2668135.5 1490064.2 1289925.4 446080.4 627716.1 1476223.2 2362219.1 558386.7 384485.7 1231439.1 643195.8 4153851.1 436167.3 1635900.7 306808 436168.3 359679.9 651479.9 429318.6 1148610.3 238763.7 950639.6 479426.3 1409702.5 315512.7 471834.2 649251.5 675811.3 0 1057281.5 605065.6 492447 1578486.1 453800.4 360204.3 393931.4 0 0 351969.9 2850503.2 476689.6 409932.2 444080.4 960674.9 498122 417433.6 1636299.1 1694497.4 2741576.9 2235989.6 2668175.6 909645.9 882569.2 234932.9 580638.5 2338847.8 195343.6 618185.8 517019.2 389442.4 288812.9 335885.4 2061889.4 299477 1477671.7 351251.8 353053.6 3945669.3 251817.7 1019258 2274243.8 221847.1 1401941.5 1481825.5 1120324.9 897349 1347584.2 541737.8 325201 931152.2 348236.7 318572.4 2279750.8 752122.6 1681129.4 196942.4 174944.3 378112.1 876396 1496487.1 322134.4 0 212615.8 701465.3 1060643.1 411389.2 1771421.6 1752632.3 2235709.6 2251759.6 1103665.9 1095392.4 587754.1 0 215751.5 2136957.8 101518.3 2025377.9 0 1755222.7 211708 190682.1 431908.2 1386700.8 50558.2 427744.1 596498.1 1374916.1 248344.3 723619.3 2546497.5 151516.5 1068764.6 1151689.4 551556.3 0 459007.7 2943038.6 862478.5 352800.8 467159.6 1048482.8 162927 2755016.7 0 278792.1 0 1199732.9 45556.4 1584840.4 1691186.7 948241.6 3035216.2 1098310.9 1138536 2072234.3 384984.3 135.9772_69.5 - - - - - 135.9772 69.5 4 136.0216_27.9 8435139.9 7691708.8 7218212.8 6196677.6 2440717.3 5995555.6 4220396.1 3241878.3 7833893 5013860.6 10294700.8 5665461.3 5179838.6 5908705.5 6088800.3 5798086.3 6008263.9 8867282.5 6656095.1 7736173.6 6910882.8 9680297.3 8105659.7 9655412.9 9392244.7 5764778.8 6100416.6 11687458.3 8781226.3 8668261.2 9995140.5 9580357.9 8246487.2 14340076.6 15987694.1 8165810.7 11532595.9 15978804.2 10137335.4 11117575.3 11543174 12797791.7 14754813.6 14358784.5 11369645.3 13070583 11999469.5 12306402.5 5722835 6646373.5 13271582.9 2825782 3451116.9 3543574.9 4571737.8 4591423 7385896.2 4985582.3 7230272.2 6782731.2 6837523.7 11572967.5 7033377.5 6096255.6 9869479.8 12723999.1 7794332.7 12101922.1 8778055.3 10123162.3 8177719.4 7796003.7 6288932.9 7097051.5 4758859.8 4642709.6 8957074.2 8659195 9869394.3 10043890.8 10091583.2 10258430.5 12274564 10818436.1 10976762.9 9331751.4 10221799 9513301.8 13767426 11076886.5 19439892.7 13128107.9 14388162.9 11936738.1 10888630.7 11752760.4 11297080.4 4790163.9 4490469.9 10095960.2 6515802.5 3122868.2 3363046 7745116.1 8828325.5 7158516 9517631.8 10687284.4 10407522.5 11748818.1 11666019.4 10257890.2 10790635.7 11985113.5 13110988.1 11297216.5 13342817.4 16126295.5 13025771.8 11268743 10628074.7 12975495.5 10651610.5 3909398.2 14605174.5 14688343.3 14720589.7 15922844.3 12142992.1 7580210.4 10310430.3 6839624.7 8832676.1 8267642.7 7602083.7 10536370 9885531.2 3494651.6 8411494.4 7317201 8183084.2 7434132.9 6335669.8 9036876.7 9934281.7 7910608.4 1850410.2 4071895 6605097.6 2827477.4 1143563.8 1862417.5 6861934.7 11425620.6 9046363.1 6104246.2 16337867.3 10645957.3 7630892.9 14128467.7 6960583.5 7766752.8 10956842.7 11418497.4 9771065.1 10724447.2 8483245.2 9189159 7099553.7 7643403.4 10299785 10037583.7 9333682.6 1133945.2 1635683.1 8931982.9 10792224.4 8277413.6 8853411.4 10409378.5 8444363.8 12391018.5 11128809.6 11971864.2 11507139.9 8976901 10691222.6 9898883.1 13517211.7 9314287.1 13821710.9 12576790 13300038 9164712.2 13021159 8597109.4 8152355.6 7879205 13088479.8 6565650.3 3762622.7 4124968.4 6766526 8342477.5 8451266.9 8741128.5 9809893.9 13460349.3 8046100.6 9771349.5 7896209.2 8591271.9 7215275.8 7544530.8 10418476.1 10804926.4 9849617.4 13070167.2 9352592 9263673.7 11429034.2 8603672.7 3146266.8 4850543.4 14485006.5 10581800.7 14084100.9 8975250.1 14463939.6 12795523.9 13949884 14967442.6 16158745.2 20932383.3 7627425.5 10341097.7 9637065.3 11095490.4 6913620.4 8357456.5 7417815.6 9636018.9 9578643 4817509.6 4386783.3 9214314 10982267.6 136.0216_27.9 C14326;C14412 Dimethoate;4-Toluenesulfonamide M+ACN+2H;M+H-2H2O Multiple NA;NA 136.0216 27.9 4;4 136.0387_90.6 631202.1 1583186.8 84410.7 841954.2 405970.3 500687.5 451090.5 1378115.3 620282 1185067 1839881.6 575019.3 1491737.2 1301849.8 1539504 1491194.9 1773008.5 781553.1 619774.5 1760525.4 194078.4 1469898.9 373837.5 709460 329715.6 874432.4 276707.8 523751.4 1419992.5 1272496.1 1156170.2 1152042.5 1614727.9 479318.5 832619.7 1829183.1 1875085 1885234.7 945678.6 729545 819676.9 1009683.8 1662414.4 550378.9 1478996.5 1219944.2 2189139.9 2003533.4 952904.8 971874.8 1703738 3925684.4 1943503 1515094.7 1167555.4 964404.9 1229630.2 1013644.4 1151399 932818 2194970 688692.7 783522.3 983738.1 1201984.6 590919.3 669010.3 573941.2 720154.2 835167.4 693614.6 726420.8 816281.9 1415897.9 384989.2 1139845.1 2184960.9 961621.4 721336.1 911719 1109091.4 1071679.9 1089669.4 1017498.1 1101181.5 819974.8 746632.8 1081923.3 559189.5 917849.6 565707 1009865.9 714614.9 1061314.7 1121514.9 1102500.9 661473.4 864207.2 666457.4 2381637.8 3468153.5 741256.7 899704.9 720787.9 477101 452844.4 834893.7 469445.7 1015708.8 713726.8 1562944.9 1619295.3 1526155.5 445522.1 439178.1 859088.8 964826.4 903927.2 1132386.7 912450.7 1476268.8 1475472.2 1156765.3 1163311.6 1527233.1 486682.2 674847.4 779573.3 1342219.4 1200216.7 604739.9 569182.8 1689309.8 750989.3 1608443 822839.9 978696.1 607641.5 1560837 761076.3 1622272.7 684671.2 699607.4 2002524.2 1330109.5 632268.3 837326.2 298674 2192249.3 2317983.2 1570715 2196912.2 456677.4 2195008.8 1658093.5 318335.4 715354.7 804876.1 517245.6 1087037.1 876765.3 503576.8 1536834.4 512506.5 1609899.1 999921.8 731545.6 669933.3 1856071.9 1223909.3 992749.4 959096.6 625337.9 1196309.2 478578.8 1159646.6 1208434.6 907349.7 0 884901.9 841233.6 1654173.9 736734.3 470268 904604.4 294459.5 0 872497.6 1453425.3 1365287.5 650499.3 666420 1694227.6 1071483.9 1742730.7 1509530.9 2563640.3 1098888.5 1316235.8 939551.2 951964.7 944252.1 1191687.3 3118341 1044155.2 836033.7 884603.7 1565947.5 1034117.3 2018004.6 963242.8 977333.7 866299.8 876340.4 831999.5 509826.1 724467.6 1066885.4 0 1558166.6 571367.3 1134935.7 2375105.3 863146.8 1077536.2 456720.2 1093960.6 758907.5 1084374.4 832964.2 1227874.8 507928.6 3428444.2 1252440.5 1483656.1 1143846.2 790205.4 722241.9 1383523.9 1464080.9 944263.8 1747727.4 608075.7 1008054.7 708563.5 627767.7 944578.5 136.0387_90.6 C03090;C07905;C15296 5-Phosphoribosylamine;5-Phospho-beta-D-ribosylamine;5-Phospho-D-ribosylamine;5-Phosphoribosyl-1-amine;Leflunomide;44-Dinitrostilbene M+ACN+2H;M+2H;M+2H Multiple InChIKey=SKCBPEVYGOQGJN-TXICZTDVSA-N;InChIKey=VHOGYURTWQBHIL-UHFFFAOYSA-N;NA 136.0387 90.6 4;4;4 136.0394_32.4 1748786.5 0 6306779.6 6003937.3 3711055.5 3644186.2 4899242.4 2574652.4 2838308.4 7050959.3 13775662.2 6842435 5212461.4 2401574.4 3728696.2 3997245.8 3662851.9 5993380.8 5004495.2 2685574.2 5387436.7 9370144 8423487.7 3966713.1 6937003 5467431.3 3322105.3 0 7233849.1 4238696.7 1177615.7 6671889.1 12720930 3702106.9 5984458.1 8861936.8 8385259.2 5743672.8 2892836.8 3351855.9 5499375.4 4672268.1 3241402.9 6797435.4 4835468.3 7911280.9 1320433.8 2760910.4 3702845.6 3670738.1 8075987.1 0 7443928.4 14463438.4 7690120 6082347.9 4474700.7 3706548.5 2524630.7 1753480.7 2080386 6678932.1 6110540.7 9166494 3829953.2 6303304.6 1601529.5 6081327.2 5595874.6 6871374 6136890.9 6010162.8 5871937.4 4060948.5 9133182.4 819003.7 6928804.4 4378195.9 2524920.2 4420896.8 0 5951567.2 0 4629592.8 6766342.5 1719607 5916407.2 1771895.3 3212679.1 4552041.9 5477038.8 0 3722676.2 0 5927420 0 5909691.4 0 1684018 7021339.1 3263430.1 4145244.2 6026484 4332205.6 2531366.4 5820878.7 2447863.7 5827623 2487256.6 0 6003016.4 2805357.5 3493031.1 3225424.3 6622051.2 4507411.7 6350353.8 10276499 4824012.3 5513943.5 5626127.9 6046451.9 4579018.2 8361466.5 5930304.9 5097333.5 6498453.5 2774173.4 5475571.6 3972620.4 4299392.3 6273103.9 6081706.1 5409877.1 3717640.2 7882189.7 2642206.3 4683032.4 6873390.6 4880101 7651523.9 5167183.9 4615312 6104176.4 5900485.2 3319903.4 3836124.3 19826150.8 0 0 7119946.8 2621664.5 4634915.4 6881105.1 1798014.7 3820778.9 4261422.6 4361105.5 7815285.9 4061962.6 7393358.3 2194942.3 5833970.1 4432461.4 10415154.5 7624377 5207767.7 2912286.9 8995371.4 6544303.2 6482840.9 5589231.9 6159363 8317608.9 5213975.7 5688085.3 7648977 5778537 2306214.6 5309210.6 7719547.4 7697864.3 6982993.6 4294244.6 3344114.8 512600 3022702.1 5942406.4 1427100.8 5339252.5 5646706.9 976355.2 8253910.7 4379303.4 3631894 7381913.2 0 0 13084522.3 8961269.9 3799587.1 3366715.9 10126466 6512890.1 5024855.8 14177567.8 6128181.8 1948597.3 7964630.3 8252042.7 5111566.6 7110072.9 6350034.3 4101547 3819882.1 3801612.1 6251621.6 5117665.2 5688733.2 10179140.9 4686851.6 5388904.3 6514880.8 1618057.1 3981508 2638552.6 3103404.7 3172880.1 4646879.4 8194818.8 5305783.2 4926085.1 5144500.5 4023326.3 1906818 4347654.3 5126589.5 3223623 11113853.4 2828159.3 6160932.8 1434836.4 3674757.3 2163651.4 0 0 6833168.4 136.0394_32.4 C03090;C03972;C07905;C12108;C15296;C17356 5-Phosphoribosylamine;5-Phospho-beta-D-ribosylamine;5-Phospho-D-ribosylamine;5-Phosphoribosyl-1-amine;2345-Tetrahydrodipicolinate;delta1-Piperidine-26-dicarboxylate;L-2345-Tetrahydrodipicolinate;(S)-2345-Tetrahydropyridine-26-dicarboxylate;Leflunomide;5-Amino-5-deoxy-3-dehydroshikimate;AminoDHS;5-Deoxy-5-amino-3-dehydroshikimic acid;44-Dinitrostilbene;2-Formyloxymethylclavam M+ACN+2H;M+H-2H2O;M+2H;M+H-2H2O;M+2H;M+H-2H2O Multiple InChIKey=SKCBPEVYGOQGJN-TXICZTDVSA-N;InChIKey=CXMBCXQHOXUCEO-UHFFFAOYSA-N;InChIKey=VHOGYURTWQBHIL-UHFFFAOYSA-N;NA;NA;NA 136.0394 32.4 4;4;4;4;4;4 136.0428_58.3 4904924.9 2587069.9 2060292.1 1860310.8 1365724.3 1846994.2 2521848 1897690.1 13969075.5 3088486.9 7039197.1 1654821.5 4471001.5 1604096.8 1969656 3362816.4 2815654.8 1270613.9 3228770.4 6907956.1 11987862.7 2793930.6 2390154.1 1819663.7 1847069.3 2439495.8 2052945.1 3873714.6 2510170.8 6250902.3 3612200.6 1694138.9 2767361.3 11558792.7 1105006.5 2938975.6 1909283.8 2148892.5 1914417.4 4544635.4 10085470.1 1305709.1 1712082.7 7608359.4 3348625.2 1992807.9 4552869 2359743.8 2237962.2 2229667.9 2252957.9 2109275.9 2262314.5 1782927.9 2514339.8 4124945.6 2439305.3 2450487.2 1407500.7 10214866.5 756215.5 6491795.3 4398645.3 3284184 949695.4 5542371.3 1072519.3 6363346 1271064.6 1796379.3 5599645.9 3281547.7 3185463.1 7677707.7 2108921.9 2036530.3 3194825.5 3069147.2 2240490.2 3065444.9 3446629.3 2934816.9 2002883.3 1407046.7 5147764.2 1059517.6 4590239.7 3114139.5 9500924.9 2064477.6 4165734.8 3250449.4 4615072.4 6487444.6 1423033.6 1806605 16994212.4 1799746.2 1853684.3 1792702 2894409.1 2575377.8 2803783.7 5933634.5 3004414.7 3554972 2614979 4603195.9 1903192.7 2306399.3 3628085.4 2758186.9 2973430.2 9875188.1 1374970.1 2407711.1 6060018.2 3964955.3 4531900.7 2414639 2287392.2 4080492.6 1714410.7 2821885.7 1804271.8 1114989.2 6874849 1632128.8 1211338 3473323.5 1582358.5 12466782.6 5376950.6 3106862.3 942011.7 12467672 2473302.1 0 2195270.7 2750449.7 1212621.6 2055375.6 2327178.7 6372719 1255808.3 759798.4 2257694.8 2574431.6 2432067.1 2297253.3 2356038.8 1831293.8 1900059.9 2185066.1 1488998.4 1670575.2 3120965.1 2858064.6 2702790.9 3967835.4 2452528.7 2660105.8 2518239.1 6736087.3 2008936.6 1901439.2 1605670.9 3543659.3 9137240 3460939.1 7270054.5 3270239.6 2486968 2374273.1 2218064.9 13365305.8 2335782.9 4382225.1 3846758.3 2355136.9 10384152 2174124.7 3619650 15736384.3 2019990 2211992 7761479.7 3324103.1 3979952.8 1942439.4 2075484.8 2440816.5 2392917.4 1823674.8 7264977.9 2242474.5 2310060 2312203 2527134.2 2406247.2 2255170.7 2579766.4 3661076.2 1674284.7 2616892.4 3890357.2 2198169 2133785.4 2279250 1877354 1762456.8 775780.5 1925838.9 621481 9558119.9 4481536.5 2363460.3 4267383.3 3251172.5 2260237.2 4374498.4 2372058.7 2147477.7 2242508.5 2253994.4 1820809.7 4349215.9 9378805.3 11253692 6180980.2 4253200.5 6058073.7 3689219.9 9743702.3 0 4051773 2037399.4 1603287.1 1535445.1 2431159.1 7272223.8 95135.6 3814113.7 1916558.3 2451248 2256468.8 5176599.1 136.0428_58.3 C05330;C05330 L-Homocysteine;L-2-Amino-4-mercaptobutyric acid;Homocysteine;Homocysteine;2-Amino-4-mercaptobutyric acid M+H;M+H Multiple NA;NA 136.0428 58.3 1;1 136.0482_54.3 104372130.7 32521441.6 35745253.5 24663533.2 71210170.9 131274901.9 61928886.6 62913543.2 123177089.5 80693132.1 82606857.4 122486686.2 83942252.9 119564373.8 88138214.9 26113274.2 109796332.2 116903019.7 64414728 98400460.3 107657661.7 94026970.4 67268561.5 70503329 106707974.7 22433406.7 14923555.1 75397272.4 120271819.2 102176312.7 114492936.5 92104382.6 71837108.7 81703710.6 127878704 70583475.8 82001479.7 125142385.7 76148512.8 93165513.9 48664850.9 58430360.7 94167328 55103925.4 76345767.1 93389223.9 32057054.7 81448143.2 23178237.9 21389566.6 43155679.6 60582160.5 40526903.7 39457637.9 70847680.7 82319443.1 70117487 92398674 143872934.7 117224341 61185834.2 122655978.6 76797563.3 81610624.9 87964831.3 121424935.6 93783131.6 92697773.4 148977948.5 152212233.2 92222261.2 91613282.8 96321155.4 45104306.3 25597208.5 25277059.6 82723643.3 105930316 61069375.5 87563234.9 42704231.4 97777270.9 134382598.9 88510569 47391413.2 62085163.8 44524067.8 65724592.9 112571673.7 85279216.8 73982149.8 40665353.7 72513652.3 33829416.7 80401243.3 57242746.3 84656643.6 27387081.1 33647723.5 50411179.2 39533192.1 15418467.6 29121582.7 126691580.1 75777841.5 71905505.4 119526120.9 84793530.8 56038040.3 128511097.1 121955995.7 48383053.9 113279215.3 57590398.3 102880356 82829948.2 71994849.7 75627021.5 113995868.9 63383571.3 50475150 101268688.6 66167818.7 40540904.5 106801980.9 55107114.9 114961669.1 60113799.3 68305003.4 76495473 79864402.9 60793820.7 100162495.9 56538761.1 84899465.6 123015277.7 101746513.3 152537666 56906576.4 40952086.6 80332833.6 70298108.1 39940950.1 62863015.8 157710903.5 72751126.1 39427528.3 50066048.2 44907263.9 49590563.3 107217291 13453040.7 101415041.6 75947737.5 160493895.4 102331623.3 44509982.9 83875371.8 80771321.1 75541704.6 119192258.5 78780588.1 66174220 109559329.1 88358754.2 166106803.7 101081569.6 117735253.7 49561913.3 53676155.1 84502374 79710694.9 103030109.1 41037489.9 11647102.1 45263324.1 76273567.2 53004553.1 89475231.8 74949988.9 64774682 96195772.2 99232532.6 57692716.1 84036636.3 99352607.5 58217284 55124951.9 89612153.4 83258332.8 58381924.5 92900192.1 50709149.1 92310735.7 78651419.8 76532739.8 30058046.7 15869896.1 35009455.2 76425077.3 23925142.4 69624343.7 79022732.8 121465542.1 71111039.7 75109198.9 90852699.5 113391146.6 102058822.5 107989709.4 12912826.4 28164168.3 83441315.8 79284459.1 80089035.6 77663423.4 98597205.2 146564593.6 66482897.2 94568279.2 68238295 121866943.4 29312672.8 19817160.2 122947165.2 89559815.6 52743188.1 89045893.4 108943991.1 64980807.8 129778356.6 69199977.7 68107781.6 116412074 128984653.8 75717179.1 90720324.5 75946704.3 55284357.9 89576009.4 49700406.4 83487412.2 56758373.3 36929388.8 20948127.7 30536601.3 49845424 136.0482_54.3 - - - - - 136.0482 54.3 4 136.0507_71.9 539817.5 0 3402410.9 422406.2 467890 0 0 0 599121.6 0 0 103269.4 303628.2 0 0 0 0 0 0 265247.5 0 1009539.7 0 0 184461.5 0 0 0 170858.3 0 0 0 0 0 0 69334.6 0 0 0 0 255546.7 28317.7 181892.8 454221.7 353815.5 384326.5 541597.4 446488.3 0 0 742935.2 0 822579.1 267273.4 398835.7 0 571641.8 189843.3 236596.6 286868.6 769608.8 0 301156.2 0 247731.5 281293.3 363036.2 337402.6 0 354134.6 295875.7 0 170969.2 223854.8 340459.6 4681342.8 210171.9 317417.9 287417.4 0 810137.1 424154.7 454248 167799.8 127768.7 210689.9 0 0 190779.5 0 473762 465180.2 0 618307.4 262213.9 154549.4 0 1457115 0 211863 319995.3 0 886473.7 0 0 276938.1 646661.8 271645.2 308174.9 313966 355544.6 0 0 324704.2 351421.9 0 0 701150.5 0 0 0 447501.5 0 229946.3 0 0 0 0 0 244989.6 326432.5 0 304435.6 0 0 0 415138 236306.6 235173.7 667361.3 397728.9 252349.1 353858.7 392458.1 0 263743.1 593279.2 0 4713584 435482.4 0 0 0 0 0 0 0 0 209628.2 0 623299.4 104645.7 0 0 0 0 0 0 0 0 0 0 0 0 0 2121204.9 0 0 0 675701.7 132694.7 0 0 94733.9 0 0 0 0 359494.7 172585.2 38236.5 0 0 0 0 92513.3 0 0 1657487 2798529.6 0 357509.2 117792.8 0 0 159531.8 0 0 0 0 392558.2 138922.2 208944.6 0 0 212422.4 0 198662.7 0 0 0 0 1595266 0 0 0 0 185362.5 0 0 210521.8 0 0 0 54320.2 126829.1 0 0 0 0 528510.6 2340.3 125472.1 0 0 0 2251304.1 136.0507_71.9 C01729;C04002;C04225;C04796;C04797;C05353;C08993;C09053;C09269;C09939;C10503;C11467;C11514;C11515;C15531;C16419;C16579;C16976;C17758;C18511;C19384;C19385 ()-Medicarpin;3-Hydroxy-9-methoxypterocarpan;(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;4-(L-Alanin-3-yl)-2-hydroxy-ciscis-muconate 6-semialdehyde;5-(L-Alanin-3-yl)-2-hydroxy-ciscis-muconate 6-semialdehyde;TES;N-Tris(hydroxymethyl)methyl-2-aminoethanesulfonic acid;Vignafuran;Alloimperatorin;Imperatorin;Strobopinin;Medicarpin;(-)-Medicarpin;N-Pyruvoyl-5-methoxy-3-hydroxyanthranilate;N-Pyruvoyl-5-methoxy-3-hydroxyanthranilic acid;(E)-3-(Methoxycarbonyl)pent-2-enedioate;(E)-2-(Methoxycarbonylmethyl)butenedioate;2-O-Methylisoliquiritigenin;Pinostrobin;trans-Homoaconitate;(E)-124-But-1-enetricarboxylic acid;Isoimperatorin;45-seco-Dopa;Nitenpyram;12-Diamino-4-nitrobenzene;14-Diamino-2-nitrobenzene M+2H;M+2ACN+2H;M+2ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+H+NH4;M+2ACN+2H;M+2ACN+2H;M+2H;M+2H;M+2ACN+2H;M+2H;M+ACN+2H;M+2H;M+H-H2O;M+H-H2O Multiple NA;NA;InChIKey=NUZLRKBHOBPTQV-ARJAWSKDSA-N;NA;NA;NA;InChIKey=YCDZKMJZSGRQML-UHFFFAOYSA-N;NA;InChIKey=OLOOJGVNMBJLLR-UHFFFAOYSA-N;NA;NA;NA;NA;NA;InChIKey=PACBGANPVNHGNP-RUDMXATFSA-N;NA;NA;NA;NA;NA;NA;NA 136.0507 71.9 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 136.0758_220.9 2674984.3 2475612.7 3259157.4 2456129.6 1357693.6 1018898.3 2413788.8 2687338.2 2079031.6 1294747.3 1396511.9 1796875.9 1677850.4 3155174.8 1745131.9 2273662.2 1440182.3 3163580 1368452.1 1559422.9 747215.7 2466881.2 2575877.9 2240391 1587562.6 1790465.7 1500492.8 1269457.8 2287960.3 1259211.2 1947135.6 1226285.1 2331928.5 1349359.7 2213255.7 2367574.4 2316721.7 2579362.7 1964536.5 2482679.1 1419161.1 3324417.7 2066243.4 1098522.7 2306252.1 3417193.9 1329427.3 2639024.5 2276252 2801583.2 907997.1 2931963.9 2691306.6 1546976.3 1199394.5 1303562.4 1009811.1 1662258.8 1596493.6 3397825.3 1899938.1 1489817.5 2093441.1 1998865.1 1124741.8 3097529.5 1756074.5 1836709.9 2303916.9 2653791.2 2190656.9 1420391.9 2377749.7 2994222.1 3177065.8 1814840.9 2700411.2 3110891.7 1305725.5 1672639.4 2145445.3 1520566.1 3034183.5 2178949.9 1968491.7 2563508.9 2786227.3 1169047.5 843610.9 1534885.2 1801804.8 2292616.4 3339501.9 1175875.2 1503863 1710739.1 1938743.2 1779190.8 2232207 1464456.1 3555079.3 3413727.5 2359158.6 3635581.1 3142954.9 2287288.7 2766900.4 1134392.5 2367098.7 1223381.1 1640202.5 1623874.6 1619164.9 1532150.3 1361731.3 2113525.2 1324918.6 1175359.5 2318377.5 1493862.9 2119244.9 1237936.6 1509901.2 2631319.4 1940505.1 1404238.1 1725576.5 999662.2 1606099.8 1102454.4 2330088.4 1781515.6 1336770.1 2012053.2 2515603.5 2550775.6 1421702.8 1734899.5 2547592.2 1835634.3 2375393.3 2198491.1 1298197.6 1562661.1 1593872.4 1845560.4 2969596.3 3199001.6 2528654.1 3462711.9 2194663.5 2285634.6 1012603.2 1209155.2 2474059.2 1829799.1 1693396.2 2040663.9 2983133 2100756.1 1820850.6 2687669.5 3293281.7 1763262.3 1938908.8 1412706.9 1371050.1 1677908.8 1477097.3 2252164.4 1162024.2 1570736.4 2857193.5 1313260.8 2124800.8 3237267.5 1625820.4 2185760.4 2573841.5 1471813.1 2162454.8 1573407.9 2335300.5 931431.5 1665633.7 2477267.2 1411974.6 2432393.7 1237364.9 2508131.3 1351224.6 1747006.4 3491688.6 2407848 1916547.6 896104.9 1557548.1 1755012.8 1071892.9 3945320.6 2910609.4 1478960.7 1594397.2 1252429.7 1805967 1828090.7 2285268.2 2325210 2043284.3 1166736.4 2777079.9 1855387.1 2988236.6 1338686.2 1111416.5 1419870 2649803.1 2034180.3 2392458.2 1061261.3 2679287.2 2051485.6 3893606.3 2631361.5 2353846.6 2661362.6 1719425 1798864.2 2203999.2 2637679.6 1291679.6 1521351.9 1220600.2 2207653 1354311.8 2527657.8 1476914.7 1687164.7 1743201 1138895.3 1787426.1 2084440.4 2368698.4 1438405.1 2895070 1573531.5 1591521.9 136.0758_220.9 C02505;C07565;C15561;C16075;C19714 2-Phenylacetamide;alpha-Phenylacetamide;Acetanilide;N-Phenylacetamide;N-Acetylarylamine;N-Benzylformamide;(Z)-Phenylacetaldehyde oxime;Z-Phenylacetaldoxime;(E)-Phenylacetaldoxime;(E)-Phenylacetaldehyde oxime M+H;M+H;M+H;M+H;M+H Multiple InChIKey=LSBDFXRDZJMBSC-UHFFFAOYSA-N;InChIKey=FZERHIULMFGESH-UHFFFAOYSA-N;NA;NA;NA 136.0758 220.9 3;3;3;3;3 136.0758_54.6 8121934 12491296.7 11683513.4 14759473.7 16979292.2 13031982.7 12418541.6 18132699.4 11597082.8 12849261.2 9581672.6 11575542.3 11756027 14243565.1 13092836.5 13177396.5 15460548 18264208.9 8203366 15544037.3 9701212.6 11921250.5 12857354.3 11275572.4 14775037.9 12301212.8 12576576 8978275.6 14276114.9 8787637.3 16356784.9 17112485.1 14743519.4 9164275.6 20071928.5 13516505.1 13043743.7 11103884.6 14238040 13860118.6 24626306.8 13059953 12232359 18611079.3 14459729.8 18695786.3 15676877.8 16679733 13119520.8 10990013.4 11761934.4 10068538.2 11290644.3 12780604.7 11841345.9 8463303.6 12270213.2 11574390.6 10696307 17192094.2 15542130.4 22766706.5 8642131.9 13102290.5 13142178.5 17313730.9 16544455.5 14404143.2 12034298.3 18255758.1 22353263.7 13713023.2 13640390.8 12811081 10902715.4 11763321.1 13262922.9 9771542.2 12590856.1 13865333.8 9696321.5 12938436.9 12584416.3 10985367.7 12650299.8 16543151.6 10509144.7 9787900.7 17022273.2 15054378 18913219.4 9163903 19659981.5 10579478.4 12438509.4 13522606.4 14134737.8 11588926.6 12135914.1 13489599.5 11125959.4 8622790.1 7659206 12760675.7 11036050.8 8719467.1 17022834.4 11281999.5 12819023.3 13355864.5 14391864.1 8434313.8 16191759.6 16349925.1 12922661.6 9175542.6 13465708.6 20785645.2 14582516.8 10753784.8 14698410 23296064.5 14441346.6 11559014.9 11444444.6 12516381.7 18376873.7 15473547.4 12877630.2 17760295.3 14726751.9 12871982.2 20938647.8 12124000 12508212.8 15766741.8 16098593 16586629.3 13441508.5 14354817.7 16509800.2 11087615 17122148.5 15499296.4 15432739.2 11767535.5 11550602.8 13484756.1 12384025.4 11859563 16045623.9 11247065 12790563.6 8538860 14477245.5 14355388.7 13403251.5 16158145.9 18982160.5 14391246.1 14966545.4 16958398.3 13763436.2 17127930.3 7322194.8 13892835.8 12974268.4 10972103.6 12980515.7 14932749.4 15690645.6 12290005.6 10752534.2 15055907 7446261.5 14788284 14949490.9 14860884.9 10040142.3 16175961.2 14965270.6 12334159.4 12116527.5 14109529.9 20253058.7 17515623.1 11331355 10522469.9 10870956.2 17538201.6 14477513.8 12872518 15812089.6 23435134 12210806.1 16081951.3 10101153.8 9502226.6 9534281.2 9403434.7 7753901.6 9775724.9 13286816.2 11620813.5 14328658.8 12605803.4 22636080 15837067.7 15668469.8 12382139.5 15232806.4 13552419.6 19887962.8 16683356.6 15761291.3 11701025.9 17434395.4 15441733.2 9731051.7 10825900.6 12384723.6 19916031 11663141.6 9217933.6 10699927.2 17806469 13863093.5 18518403.1 10197153.1 13076446.4 12527945.4 14003667.6 11185315.5 10700622.9 12591659.1 12059650 16258778.9 14038145 12412130.6 14257519 15701815.9 19756113.9 15670332.9 9389361.1 13168175.6 12448570.2 11964487.5 136.0758_54.6 C02505;C07565;C15561;C16075;C19714 2-Phenylacetamide;alpha-Phenylacetamide;Acetanilide;N-Phenylacetamide;N-Acetylarylamine;N-Benzylformamide;(Z)-Phenylacetaldehyde oxime;Z-Phenylacetaldoxime;(E)-Phenylacetaldoxime;(E)-Phenylacetaldehyde oxime M+H;M+H;M+H;M+H;M+H Multiple InChIKey=LSBDFXRDZJMBSC-UHFFFAOYSA-N;InChIKey=FZERHIULMFGESH-UHFFFAOYSA-N;NA;NA;NA 136.0758 54.6 3;3;3;3;3 136.0839_27 0 0 0 0 2358076.3 1816083.7 5703510.9 6088181.6 8679025.2 11409768.5 4158661.8 3070393.1 1310262.5 3403971.6 7012082.6 2315465 6871733 9068171.9 3963187 2237940.1 3627261.1 3517028.4 1784898.6 5274842.6 2812572.1 0 0 2660776.7 2291294.3 2610584.4 2134667.4 4794418.6 17694975.6 3587067.1 5137627.6 7441144.9 2728669.5 1678447.4 0 1795777.1 2756361 12336316.4 2940010.1 6056253.5 4115938.3 4138131.8 921690.1 0 0 0 0 0 0 0 2900963.5 10122963.8 2497655.1 2687259.3 2856293.8 2680269.2 2335660.5 9109018.7 3121202.2 4474358.7 3330871.2 5912255.2 0 21774830.1 1177297.1 3842844.9 3555030.1 3315129.1 4686335.7 3187832.9 0 0 3040936.5 3412291.7 3816632.9 3988303.3 5369119.7 3230588 4310026.8 2669559.5 2754723.6 5494888.7 3734227.3 2588477.2 3890950.5 3230122.1 2833507.5 2929134.7 3093962.1 2770653.1 0 3425176.6 6531855.1 0 0 0 0 0 0 2395172.6 4660681.4 9307640.8 4255970.9 10975167.2 12665552.9 2846742.5 3202141.6 903115.3 6621915.3 3668066.7 4324210.6 2082736.1 3988707.2 2198710.3 3557040.8 9915203.5 3923509 5923395.6 1746943.6 0 1940227.5 4482304.6 1676986.6 3410984.6 2034786.8 3500565 1951688.4 4684054.2 3848528.7 1188703.9 3670482.2 1950692.6 2422051.6 88109.3 2860681.9 4999687.4 2911933.5 4313772.9 3590953.5 4394237.1 3177814.9 14408087.4 0 0 0 0 0 0 3957662 5766437.4 1559231.4 2382291.8 570035.3 3117129.4 0 3705488.2 2526126.6 887840.3 2942944.2 2985859.5 3541169.6 4257007.2 3887585.3 2358763.7 8834508.3 1675950.3 2851963.4 5328325.9 2128602 0 5064178.9 9883540.4 6640662.7 5249574.4 1524156.9 4138116.1 5386598.2 4073018.2 11986565.2 3316263.5 4639055.6 1845424.3 1053049.4 2130355.4 3678136.9 15056305.5 10912324.6 2263159.2 9066877.6 2547294.1 9770051.7 2523215.9 0 0 190629.4 0 0 0 4522333.2 647489.9 5117672 4552009 9711754.2 2171654.3 0 5326626.9 3201762.4 3181234.6 0 4382951.7 2543815 3487304 0 14354863.1 4240235.3 1839007.9 3124519.8 4586877.2 0 0 2234326.5 852479.4 8085232.5 2408003.7 2645406.9 3649535.9 2513402.8 2815973.7 6104511.1 2274012.9 0 6968185.8 1709225.8 4536877.7 8627902.6 3408221.7 2583882.8 306698.5 12541710.9 0 0 2072493.6 0 136.0839_27 - - - - - 136.0839 27 4 136.4709_119.5 2847111.9 6239893.5 4415155.9 4595103 2511802.7 2439937.2 4102999.8 3671907 3910807.3 4382285.1 4145318.7 2855183.8 4122650.7 4291860 4235914.1 3627781.8 3934005.3 4103785.2 3485990.8 3632672.1 3441606.1 2598139.9 4152733.1 2828241.5 3092305.3 3249654.8 5172029.9 3939461.8 4198398.1 4764163.4 3600842.6 5119475.2 3542618.8 3487410.7 4626276.7 3930853.6 3734085.5 4414066.4 3076932.7 3504428.8 2456815.3 2179263.6 2368312.4 2926363.7 3315137.5 2910751.2 3770602.5 2856826.1 4846035.5 6039834.1 4072185.8 6973474.3 0 0 3316664 4013602.7 3576753.4 3263424.8 4264614.4 3626923.6 3437805 2362693.3 3556467.8 3416448.9 3552385.5 3577235.5 2921191.6 3365008.9 3111010.7 3811399.2 3104387.3 3015269.5 3224628.1 3800751.8 3952130.1 0 3283682.6 3809072.7 3205745.6 3578437.2 3799824.1 3739829.8 4155557.7 3640034.2 3595740.3 3168992.1 3792976.5 3341002.3 3879041.9 4273288.3 3789682.7 3587568.1 3649707.1 3588875.9 4328940 3400586.2 3488775.4 0 4930723.4 8094345.8 2731725.7 0 0 3303107.9 2618406.6 4522836.6 3169647.5 3714331 2362956.4 1711959.5 2895526.2 4182720.5 2706240.4 3952301 3494527.1 3199148.5 3926072.3 4399190.4 3777071.2 4254404.1 4398473.7 3641886.7 4213329.5 6082549.3 3568895.3 3335163.9 4247869.3 3935117.7 3674980.8 3430699.4 4229294.8 3561109.3 3285546.8 3463561.7 3263226.4 3665707 3427432.4 0 4826145.1 3668827.4 3609735.5 3662062.2 4615338.7 3546029 3729945.3 2550023 6794755.9 0 0 2521582.6 4172648.2 3886857.8 4530345.5 3493860.6 2973359.1 4779940.8 4324538.7 3815297 4017994.1 2726162.9 3565230.9 4341572 2806895 3735855.9 3630003.3 3061340 2787787.3 4053339.9 3757620 4370964.1 4305610.9 3342487.9 3581215.9 6207432.7 3123754.5 4999540.1 3878867.6 3016020.8 3400531.8 3964635.5 4383408.5 2670914.2 3803401.3 4054561.3 4457934.1 3912936.7 3367647.8 3110787.2 3212071.8 3290120.7 2675225.3 3424591.6 3146187 3437511 3540511.3 2539015.3 5377129.4 4949778.6 7013827.3 7897090.3 0 5517148.1 3455183.8 3939937.4 3249262.2 3749600.8 4958498.7 2857614.6 4179012.9 4833504.7 3900639.2 3200276.9 3151985.2 3301780.4 3841101.3 2328434.8 4332838.5 3721064.5 3790577.7 3701816.2 4139609.8 3226082.5 0 0 3989023.6 2552145.3 3851996.5 4689473.2 3850076.8 3666550 3678439 3854632.1 2681788.4 3981791.7 0 4126911.5 3051258.5 3096743.6 3512896.2 2907645.9 3262714.9 3334415.2 3533339.9 3806014.3 3729513.8 4661752.8 3070887.5 136.4709_119.5 - - - - - 136.4709 119.5 4 137.0375_293.6 2073448.4 1947172.6 1074596.1 1217042.9 1923733.3 2130258.4 1856465.2 1880992.6 3115351.4 2764284.7 2661287.8 1939027.4 2136490.3 1878164.7 2626274.3 1704533.7 1877053.6 4115440.2 2245435.2 5536707.5 2227830.8 2027927.1 1912464 2342350 2045077.4 999651.5 908331.9 2038912.9 3570801.3 1897444.7 1926293.4 1735685.4 1904352.9 1818867.5 3104679.7 1989245.3 1898895.8 1504411.6 1829918.2 2642776.8 1739270.5 1822177 1697776.7 1880778.4 1821997.1 1744940 1670858.6 1724265.4 1132428.3 1184421.9 945943.6 0 2827320.7 0 1638509.7 1383344.8 1641552.6 1925982.7 2099388.5 2869425.1 2320703.3 1913581.7 3435043.3 2585909 2846451 2982242.7 2126316.1 3979939.9 1959452.1 1825696.9 1736194.5 2677818.3 2036722.2 2274484.4 3364942.4 957661.7 1205036.4 1225455.6 1659184.9 2085815.3 1850114.7 1694160.7 2043294.9 1466701.7 1439608 1870663.6 1567488 2470214.5 1356047.5 1584896.4 3070906.3 1626641 1887527.8 1192600.6 1394075.7 1946391.1 3263738.2 580799.1 288576.5 0 0 932343.2 0 1583862.9 1868888.8 1402522.7 2451809.6 1544666.7 1662104.7 2075089.1 2747339.3 1528103.6 3552884 838269.8 1834897.7 1580604.7 2741857.4 1797059 479522.7 2056540.8 2003034.4 2090352 2582746.4 666560.5 1139536.7 2529595.4 1490336.4 1804275.5 1632007.8 2504874.3 1998831.9 1649914.9 1767803.9 2264182.1 1677813 1634186.8 1945943.1 4034273.5 2909386.2 1772128.7 2029619.9 1645559.6 2232827.8 1759990.6 1659115.2 3269062.7 3134045.2 0 0 0 3366673.2 1278999.7 2616822.4 1954121.4 3765402 1991238.4 3184599.7 1740056.1 0 1706399.8 1759423 2229154.8 4020371.3 1873735.2 2088663.5 3135741.9 3229822.1 1956886.5 2747467.9 1747019.1 1714836.4 2068783.9 2154700.8 2426764.8 1010793.9 1480972.3 1323594.9 1818229.2 1610226.6 0 1478107.5 1432899.4 1361671.3 1211833.8 1553032.4 1222201.4 1894058 0 1733201.5 2432334.8 1338074.2 1320449.1 0 1292893.8 1381569 1398417.8 1176999.6 1630457.2 0 0 0 0 1617306.5 2977651.2 2329244.5 2472615.1 2311746.4 2759028.2 3304272.8 1459426 0 2049848.8 0 1977102.6 1874509.6 1558329.3 2187781.3 2089121.2 1635273.3 1772424.3 1843942.8 0 0 0 990783.7 0 1373123.2 1375323.8 1587029.6 0 1258932.4 1193556.9 1247697.5 2053803.6 2566743.7 1705692.9 0 1057935.2 1628788.1 1522805.6 863260.3 0 1026473.1 0 0 0 0 137.0375_293.6 C06608 Diethylphosphoric acid;OO-Diethylphosphoric acid M+H-H2O Unique InChIKey=UCQFCFPECQILOL-UHFFFAOYSA-N 137.0375 293.6 4 137.0458_44.2 87696967.2 1262853876 52569340.1 51818306.4 501600332 212210844.9 148552002.6 196048782.4 346077185.8 625331780.8 142704074.9 186708433.5 287593855.6 52431701.6 110826847.3 280104895.7 79326699.7 849142310.2 208669076.9 480876680.5 190163586.2 73443562.5 140078997.3 111566464.3 128653967.5 56307556.7 51910328.8 1586316024 134822385.9 154528043.8 180017801.4 249809939.4 195871618.4 155639325.1 82956917.9 132285308.2 89308642.1 73883506 218412101.3 476262788.6 73544391 266692509.9 129762415.5 454783167 98337400.5 221645968.4 294419681.7 322457436 51679663.6 53359895.2 1436090961 1567014896 62784996.7 60165083.4 140966547.5 99833933.9 145574597.4 259544951 114297927.8 198000860.7 219324615 62239047.9 287332492.9 113049744.5 117979923.9 227165856.5 182823826.7 313484333.2 286641907.9 255602666.8 94139073.3 435859081.7 156410839.1 259441361 59531471 58919849.9 95640223.9 139178258.6 262250042.7 305394422.1 82698874.8 124555857.5 225371089.8 195839904.7 157914880.4 132695034.4 213642651.2 224720428.1 267801100.5 966313756.7 15562421.7 126539135.1 580546670.6 206869408.4 71536152.4 165169638.2 908716083.3 55325356.1 55846077.8 1545786177 1486989732 53730745.2 50313107.8 110093889 265067477 195848470 155859248 873673509 126142605.8 390083651.5 239886333.7 175222658.1 407250543.7 98239939.9 386540049.7 148177140.3 159501065.6 162832832.6 533585969.9 136478621.6 111297931 111226755.2 468647100.9 57111298.7 205457369.1 544053223.5 117109494 288074079.1 181668297.5 457971494 153496237.2 272006756.1 274657883.9 199924896.2 194264655.5 142619827.8 91071049.6 0 95176143.8 77441959.6 116117681.1 121562964.6 240960562.7 87183428.5 176192782.1 353361593.7 60923443.5 59152551.6 1789933335 1560483623 55955335.3 33097358.8 297417145.4 115678051.2 192520327.7 107838438.3 264729053.1 186867605.1 358949560.1 193713219.5 254950678.8 669698348.2 108189903.8 268285806.4 183726206.5 154912409.2 252782971.6 207466299.5 142457155 111978834.9 143757617.7 152191902 112713512.4 58900545.2 42227211.4 137199117 146484210.3 138656433.6 87893028.9 206064323.4 189625408.9 59042415.1 147867375.6 217910246 885608967.1 265483799.5 201825973.4 177933068.9 180623310.6 255182531.5 492703510.9 174341728.3 353284642.5 1012353155 269605324.5 82451032.7 54600816.3 29015976.7 1626065460 1358776495 69401269.1 67474413.3 152058894.9 182199428.3 92108857.2 138885702.5 179374096.6 141877758.2 314077591.5 109458023.5 249521879.9 255179490.4 1527938442 128475712.3 183491066.6 106522765.8 177681158.3 199645731.8 291272362.2 91093843.9 454272178.2 198045858.5 72467969.1 70219694.6 206062879.1 361632584.9 184060057.8 225760336.7 74588735.2 705514863.4 231960737.6 1128740190 136851136.9 98486428.1 40519444.2 224636182.1 252794599.1 147301256.1 171599361.2 174227245.4 139853743.3 148559736.7 518548173 67973396.2 66664472 1251633171 113645367.3 137.0458_44.2 C00262;C00262 Hypoxanthine;Purine-6-ol;Threonate;L-Threonate;(2R3S)-234-Trihydroxybutanoic acid M+H;M+H Multiple InChIKey=FDGQSTZJBFJUBT-UHFFFAOYSA-N;InChIKey=FDGQSTZJBFJUBT-UHFFFAOYSA-N 137.0458 44.2 1;1 137.0516_42.1 0 0 0 0 0 4725101.1 9024977.2 0 2615709.5 0 0 6363465.8 4051702.9 7194983.3 2860154.9 0 2495826.3 0 10066493.4 0 6821973.2 4301251.2 9372619.1 3697795 2567582.9 0 0 0 5260917.8 3918871.3 13733955.3 10451407.8 0 0 7623554.4 0 3204624.5 9055197.2 3574244.9 0 11923055.9 7329074.3 2060088 0 5352907.1 10887291.5 4021619 10989455 0 0 0 0 0 0 8144986.1 5035021.5 10254024.1 3962121.1 4493649.3 0 6205251.1 3615174.7 9689060.1 12444232.6 4314314.6 4215729 4632295.2 2313451.5 5643567.1 5162334.9 3333093.6 0 3374206.2 5357306.7 0 0 5629133.7 4629169.3 9305283.8 0 0 0 4622346.9 0 0 0 0 15544271.2 6435886.4 0 3145865.9 0 0 0 9610025.5 0 0 0 0 0 0 0 0 0 0 0 4472852.2 0 14637128.7 13780129.7 4187154.9 0 4862234.7 0 0 3776727.9 6998983.4 0 0 6379606.8 0 5100978.6 0 0 0 0 4177059.8 0 0 0 0 0 0 10700716.9 3921412.1 3107205.2 4430257.3 4934252.6 2891210.3 0 0 6626906.7 0 4722720.2 7634891.5 3165005.2 0 0 0 0 0 0 0 0 7151605.7 0 0 0 0 0 6654727.8 0 9299626.2 3375489.8 0 12536047.5 0 6435566.3 0 0 3066552.2 0 3903583.3 0 0 0 0 0 8797328.4 0 0 2470744.1 1842209.8 0 0 0 0 0 0 11304254.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3415758.2 0 3080352.9 3239559.1 7092506.6 9068644.3 0 0 0 0 0 3138976 7077895.5 0 0 0 0 0 0 0 0 0 5634654.7 12011465.3 2905376.3 0 4392040 10864358.3 14205683.6 3723392.7 9615098.1 0 0 0 0 3910985.3 0 6099883 10253518.6 0 0 0 0 137.0516_42.1 C03474;C06186;C12079 4-Nitroquinoline N-oxide;4-Nitroquinoline 1-oxide;Nitrochin;Arbutin;Ursin;Uvasol;Hydroquinone-O-beta-D-glucopyranoside;alpha-Arbutin;4-Hydroxyphenyl-alpha-D-glucopyranoside M+2ACN+2H;M+2H;M+2H Multiple NA;InChIKey=BJRNKVDFDLYUGJ-UHFFFAOYNA-N;NA 137.0516 42.1 4;4;4 137.0551_99.2 1192742.3 0 1136599.6 0 0 0 0 0 3979315.3 0 0 2477336.5 696882.5 0 0 0 0 0 0 0 0 1142953.3 776440.5 719871.9 862934.7 1189091.8 0 1104528.7 862171.9 0 0 864158 0 0 909648.8 0 0 0 0 795197.6 889721.6 5499586.4 0 1009004 1147550.8 1038192 1161400.7 1105789.1 0 0 2051249 0 4538343 3066321.3 590470.2 572862.5 820019.7 1104265.5 783565.5 0 970641 0 1150644 0 0 989604.9 681101.8 763382.1 0 1357410.1 0 347294.9 919873.3 1225999.8 3565213.8 3159671.7 982788.5 1479730.6 824896.8 0 977538.2 0 1961062.2 1085774.4 667520.5 0 0 957936.5 769162.9 0 819602.2 478355 0 0 977397.4 1012602.9 749581.9 2276220.8 0 0 0 1834593.8 0 0 0 0 1156453.6 0 756949.1 0 1285355.6 0 729643.3 0 0 880907.6 0 527260.8 0 582832.1 0 0 0 2022829.6 0 0 862619.4 0 0 0 0 0 0 875920.2 458712.5 859685.6 714321.2 4917668.1 481879.9 1584168.3 0 695922.5 1035924 706625.2 999148.9 1090465.1 3057388.8 2961545.3 0 0 0 0 0 0 0 0 0 0 0 0 0 1373423.6 3053312.3 487953 0 0 0 0 0 0 0 0 779588.9 3013060.6 0 0 0 0 841883 0 1234721.1 0 302064.6 0 0 0 0 0 0 611070.9 0 0 0 1036936.9 0 0 1535345.4 0 1488379.7 0 0 0 0 0 851279.9 0 0 1062824.7 1072625.7 879938 0 0 0 0 0 1416588 1080264.4 0 0 0 0 0 3998492.4 2879569.1 0 0 974342.7 1014370.3 901200.1 0 804713.3 607558.8 860325.4 819871.2 1315732.7 0 0 0 0 564789.5 0 0 831785.3 0 0 1677649.8 0 137.0551_99.2 C00872;C03071;C05669 Aminomalonate;Aminomalonic acid;2-Aminomalonic acid;3-aci-Nitropropanoate;3-aci-Nitropropionic acid;beta-Nitropropanoate;beta-Nitropropanoic acid;beta-Nitropropionic acid;3-Nitropropanoate;3-Nitropropionic acid M+NH4;M+NH4;M+NH4 Multiple InChIKey=JINBYESILADKFW-UHFFFAOYSA-N;NA;InChIKey=WBLZUCOIBUDNBV-UHFFFAOYSA-N 137.0551 99.2 4;4;4 137.0598_221.9 1822888.9 307756.9 1065192.1 924090.6 1566338 90719.6 1195733 912766.7 908965.2 1832966.8 1489835.9 1250952.2 1591725.3 844681.6 1049843 1106068.2 868740.5 1295573.8 548749.5 1373090.5 1026596.7 1090578.9 907597 919308.1 355755.1 1825229.1 887152 1196597.7 556239.8 1272732.2 1278702.5 584727.3 805740.5 469144.9 0 1257701.3 649807.6 1053242.5 1290374.1 1081162.8 1371555.1 1084127.3 790205.7 1140454.5 805082.2 868602.2 1364815.5 1363368.4 487333.7 1558019 0 0 1367936.9 0 984556.6 1268137.6 824666.5 328024.2 998313.4 0 658234.2 822163.6 1129613.9 1182169.2 1345886.7 1155037.8 831925.3 1617288.9 958052.6 494399.3 1686968.6 797477.7 1150079.1 1855350.1 990109.5 2302677.8 1570833 1099866.6 1442270 1821030.6 790377.3 843568.4 554523.5 1071766.1 574211.2 1004132.2 1558800.6 1146659.3 692686.5 757363.5 1257890.7 571344.4 261972.1 862651.4 881214 639544.4 750380.4 725455.2 0 0 0 1902617.5 0 0 1000584.4 1806202.8 1251208.2 793058.4 1550295.8 788602 1361974.6 1007004.6 1490146 0 370444 686462.2 1903037.7 798990.5 0 905373.1 864633.9 801847.4 0 1634026.5 402900 514640.3 400215.4 0 1083281.9 0 897258.2 1497462.7 1269543.2 1104866.2 792925.5 977341.7 758600.7 518197.4 562436.5 806061.6 0 841370.6 1282639.3 715403.6 432189.3 966098.2 1111334.2 0 0 0 1471828.3 862451.6 0 0 1441328.8 0 0 864992.1 0 797932 603420.7 1218831.3 974186.9 0 0 0 0 634226.8 992505.9 1437404.4 730402.7 0 1006529.7 1642246.1 1053631.6 249855.9 214128 672772.1 1143833.2 545804.2 894162.5 777957.1 998278.3 0 0 0 555732.7 1502957.7 754058.6 996699.8 0 0 1800705.5 1067783.5 618270.9 0 2054094.2 0 0 0 0 0 1228848.8 0 1318352.4 649995.6 772116.6 888662.3 408620.9 1270829.8 569957.3 1367105.3 0 1022388.5 634678.8 1162889.9 1070124.5 0 0 1341111.8 0 946419 2357260.7 1817419.9 0 0 1776561.8 1555443.3 718750.4 0 386196.3 864623.4 907307.6 357082.1 869626.2 0 514492.2 821394.4 917556.6 688329.5 1140001.5 1001838.7 0 1155999.7 914674.1 0 1710581.1 137.0598_221.9 C00548;C01454;C03765;C05613;C06224;C07085;C07086;C07189;C07211;C07215;C10700;C10761;C14087;C15583;C20645 Phenyl acetate;Acetylphenol;Acetic acidphenyl ester;Toluate;p-Toluate;p-Toluic acid;4-Methylbenzoic acid;Toluenecarboxylic acid;Crithminic acid;4-Hydroxyphenylacetaldehyde;2-(4-Hydroxyphenyl)acetaldehyde;Benzylformate;34-Dihydroxystyrene;3-Vinylcatechol;Phenylacetic acid;Benzylformic acid;Phenylacetate;Benzeneacetic acid;2-Hydroxyacetophenone;omega-Hydroxyacetophenone;m-Methylbenzoate;m-Toluic Acid;beta-Bethylbenzoic acid;m-Toluylic acid;o-Toluate;o-Methylbenzoate;o-Toluic Acid;2-Methylbenzoic acid;4-Hydroxyacetophenone;(4-Hydroxyphenyl)ethan-1-one;p-Anisaldehyde;3-Methylsalicylaldehyde;2-Hydroxy-3-methylbenzaldehyde;Phenyl acetate;Methyl benzoate M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=IPBVNPXQWQGGJP-UHFFFAOYSA-N;InChIKey=LPNBBFKOUUSUDB-UHFFFAOYSA-N;InChIKey=IPRPPFIAVHPVJH-UHFFFAOYSA-N;InChIKey=UYWQUFXKFGHYNT-UHFFFAOYSA-N;NA;NA;InChIKey=WLJVXDMOQOGPHL-UHFFFAOYSA-N;NA;NA;InChIKey=ZWLPBLYKEWSWPD-UHFFFAOYSA-N;NA;InChIKey=ZRSNZINYAWTAHE-UHFFFAOYSA-N;NA;NA;NA 137.0598 221.9 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 137.0717_51.1 49038799.9 26335272.3 32480486.7 32351639.6 64675209.8 72520796.2 76328777.9 89551290.9 69919738.7 100398872.2 51378177.3 73576552.7 39282870.2 40797329.2 110149166.8 28345409.3 32706362.8 42214413.9 19945144.3 45907140.9 34622158.3 62720455 98133945.9 36908972 57751183.5 25219826.5 23951621.6 38067234.7 33849605.7 45726872.1 37048737.4 71825508.4 50825672 32671205.9 45561705.5 58274557.9 42312537.2 89781939.7 75752943.2 38691329 68671830.8 50705325.3 85858628.7 66188005 91001150.3 98715512.6 48508278.5 64142555.8 28865712.8 26827377 40747756.6 24197469.2 39530232.4 27384576.3 50306451.7 70685288.9 65557217 69561009 69584530.1 42311883.8 44598292.5 85137738.7 92053705.3 69726253.6 43685314.3 68221728.8 70800976.5 71997026 54709908 46206591.7 57745337.6 90309974.8 32851278.1 44105717.6 35468945.4 33282520.1 79997395.8 43272968.3 26157032.3 54436325.8 33905640.5 77399309 37686198.5 128235414.8 61920468.4 108190620.4 52804161.6 30553738.4 44721672.7 47022299 47250386.2 35036024.4 25165680.5 38746645.7 80395338.3 33729896.7 66011508.5 27775228.5 25028446.8 28233064.6 20804880.5 30396980.2 31074509.3 53017967.8 43968769.3 31420840.3 104170124.4 33637399.1 37896341.8 52021219.8 38448851.2 33208995.4 48080327.3 35631799.9 36512786 99892353.5 58047587 54861537.3 40447403 65982938.9 92637519.2 77823641.4 28497915.3 30237606.4 51861029.1 47233816.2 28352778.7 34586624.4 28736605.1 59807293.4 82042962.3 94019177.4 66692231.1 37781923.9 66093965.6 85808467.7 97385395.7 73947997.5 61826585.1 40474819.4 67248827.2 41013045 78023847.3 48075558.6 52900652 60132292.2 33906236.9 41030485.2 0 32930026.5 44346380.8 26044552 25468728.9 55798198.6 69755277.1 47993753.7 50251801.9 40257107.6 41815406.8 67105193.4 70177019.8 53742693.7 36378044.4 56400657.5 66609556 68819320.2 81349324.8 60151570.6 153604933.2 68080557.1 56028424.6 81400373.7 58862671.8 36017576.6 29257888.4 32700547.2 36810977.5 62794709.6 43744543.3 63464354.8 116868673.4 96849083.2 59762846.4 34518983.9 73874442 45660976.6 45552399 36500190.1 44138749.6 65565630.9 52991756.3 36703970.1 31391581.8 84898102.7 52387100.9 64389880.4 38752192 27796770 32755660 30486994.5 33123345.9 33048545.5 59034771.5 79110221.7 66207378.7 100170109 88188055 52908997.1 57750276.8 49612853.2 37986186 40952072.8 53694988.2 48886833.3 53414905.7 37952249.8 51117699.8 53200609.2 65244694.3 63063097 37237048.2 85642077.9 33236049.6 31876437.6 52612972.3 131384106.6 67365731.7 53321870.1 51888671.3 115512884.5 45956169.8 86340778.3 95393536.4 58887913.4 32192303.8 24249260.8 37611280.4 85257881.2 39938486.1 49206017.2 67384310.4 48677628.3 35727972.8 28798331.2 27820108.8 29632895.4 34408057.6 137.0717_51.1 C05985;C07894;C09240;C11015;C17204;C18645;C18718;C19542 2-Propynal;2-Propyn-1-al;Propiolaldehyde;Procaine hydrochloride;Sempervirine;Aldicarb;Indole-3-acetaldoxime N-oxide;IAOx N-oxide;Butocarboxim;Dimethachlor;Triaziquone;Tris(aziridinyl)-para-benzoquinone M+2ACN+H;M+2H;M+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+H+NH4;M+ACN+2H Multiple InChIKey=IJNJLGFTSIAHEA-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA 137.0717 51.1 4;4;4;4;4;4;4;4 137.0962_17.5 1111695.3 963245.8 586108 2800131.4 889266.7 707843.2 1019766.8 2808006.5 3010914.5 675236.2 3010966.7 536721.8 620671.6 801786.3 544131.9 845170.2 997402.8 670351.8 2624157.6 686301.6 836738.4 609465.8 723284.8 829913.7 577279.8 677638 2300369.5 924609.2 865471.6 3525327.5 925412.9 1175986.6 908184.7 723681 431042.5 761274.6 510193 816294.9 851289.4 724113.2 1448560.1 1043929.3 790509.1 804733.1 880661.6 1104280.9 922126.9 760001 612441.6 690485.6 12533829.9 0 7517440.2 0 1021583.5 1077342.3 408590.4 484223.6 974153.6 0 1348630.1 1460804.1 970395.5 1010826.6 739378.1 1133530.7 964395.2 1014168.9 1299594.2 818212.3 778858.8 850834.3 797975.2 857327.2 7134328.5 666518 869399.1 543389.9 1476215.9 890599.1 1051837.8 618836.7 1260927.8 608086.5 682888.7 1756958.3 672529.3 463422.7 860554.4 1741920.3 194987.1 1702181.5 1224845.4 160971 939609.7 1071363.9 1349556.7 745940.4 537942.3 0 0 451866.5 7935390.7 724026.3 628569.4 507232.3 263082.1 675318.4 738069.6 624133.3 5304900.7 643639.7 891138.5 1060343.5 1826956.6 691252.9 613282.3 901033.9 0 701244.3 748436.7 692379.3 4474134.2 444484.6 593420.7 736355.7 274124.9 539902.4 604262.3 614767.5 4818871.4 634245.7 562979.6 815782 619908.3 4531193.4 291536.2 609307.5 1152024.2 1109384.6 730008.1 577085.1 502875.9 526651.3 416392.6 429152.1 442442.5 6277575.1 0 0 444747.4 345863.1 3259998.4 443429.3 4626370.9 0 694879.3 544519.6 0 293914.3 700535.7 189769.3 458815.8 559012.9 1159676.5 238542.5 379498.7 452207.4 2375594.2 1116787.5 614737.7 3339001.8 464891.6 281281.8 2545492.5 297428.6 401016.4 2595639.9 449371.3 5492306.1 1287749.7 530776.5 425160.1 8151616.1 0 311731.8 416645.3 675322.4 499031.5 354874.5 0 459767.2 620542.3 541859.2 603949.7 3682769.6 5912242.7 0 3241035.1 0 743557.8 0 800354.4 1553951.3 554061 746848 1208026.4 713601.5 831504.1 837026.7 451550.3 10013642.5 0 740642.6 1026477.3 991579.6 1255513 0 0 695334.3 0 1229777.6 753169 893097.6 0 0 3022797.4 1086968.8 611991.3 0 930370.6 992362.7 878113 843492.1 339178.4 770080.3 929805.4 1011476.4 2690952.1 1181739.8 545120.6 1016994.8 478236.1 748163.3 884925.1 1013129.4 1170828.6 137.0962_17.5 C14311 4-Propylphenol M+H Multiple InChIKey=KLSLBUSXWBJMEC-UHFFFAOYSA-N 137.0962 17.5 3 137.0962_229.5 1631868 425951.5 2075791.7 1493769.1 1084172.1 495018 1183757.3 2105202.3 1418494.4 1262808.4 1774186.8 1089258.1 1538652.5 1512178.6 1073686.2 1099094.3 1512314.3 1554942.2 1921802.4 489670.8 1321334.2 1193544.3 1037177.5 1210207.2 1162388.7 308106.1 1308195.6 745055.6 1769822.9 1358689.2 1545021.8 1400646.1 1869940.2 1169953.2 1142648.3 1299828.7 602133.9 1388519.4 1201310.9 843230.5 1138451.5 671709.9 1989024.6 1048617.2 1344301.5 957140 1415531.7 888261.7 956301.1 757180.3 0 0 2071985.8 0 1403033.6 1591449.8 1401871.5 1455940.3 854703.6 0 1362570.8 1743338.5 873747.6 1246737.7 1165199.3 1212189.2 963336 985533.8 1204968.6 1165731.2 1850828.7 1340646.6 677322 2344949.9 985396.2 2279804.4 1010567.1 869709.1 1751671.1 1461864.9 1452190.3 929668.6 1171683.1 609456 694534.7 1745832.1 1194851.8 1164908.2 1021722.5 1073942.2 714048 1255687.1 1758054.1 780108.3 679997.9 846226.5 1827659.4 968335.1 916202.7 0 0 1859166.1 0 0 738078.8 2374904.8 1418317.3 1095062.8 970195.2 1314234.9 1155307.5 1173921.3 998915.6 872793.5 1081717.1 819156.7 683577.8 1364265.5 0 1127836.4 1040039.2 1166388.8 1141867.2 1789652.6 1635624.6 1291861.1 1172079.9 1492629.9 1279928.9 561251.3 1246428.1 949569.3 668217.6 713050.1 769387.7 900266.6 904550.6 1783023.6 1878640.6 1632833.9 550336.4 730112.5 1135138.5 840309.5 1387264 1143988.1 2325067.5 0 0 0 1346988.6 1763958.8 671992.4 721874.2 1947517.8 1294244.1 782085.6 949023.6 0 1368177.1 700239.8 981506.6 1358527.7 1387389.4 1096030.5 1887428.6 1459034.8 1101930 1099382.6 966330.8 1042579.4 1566768.9 1161511.6 1779416.1 829413.5 1450020.4 1665977 1592680.7 1164933.7 1072829.4 1913953.3 598022.2 1288301 1074079.8 0 994700.8 1681886.4 827477.6 908603 1201338.5 0 1581613.4 1332617.8 495578.9 766179.4 809533 2402199.9 535995.9 1383308.2 0 1434923.6 0 605079.7 1144544.3 495224.2 946607.8 667078.7 596150.8 1020318.7 1355944.7 826747.9 888077.2 0 1451567 1615464.3 1667753.4 1063985.1 0 870030 989044 0 1191193.7 600266.9 733767.6 1329133.3 0 1470922.9 1198265.2 2187871.4 0 886936.5 1380842.1 1624698.6 1055767.3 1666155 1213142.3 1044098.9 1676813.5 1153865.6 1784199.1 1062967 1600792.7 1092126.6 2364480.4 838325.1 1756451.8 896942.6 137.0962_229.5 C14311 4-Propylphenol M+H Multiple InChIKey=KLSLBUSXWBJMEC-UHFFFAOYSA-N 137.0962 229.5 3 137.1325_26.5 5135925.3 3874835.5 4656663.7 7481166.1 6536161.4 5563527.8 14138624.2 6109380.4 6487856.6 11946976 7859654.9 6417493.7 5407856.5 4467901.7 5114171.6 7228842.9 8173533.9 8399523.4 13923445 10627592.6 9241055.9 7468057.8 13679691.5 7603889.6 7454196.7 7671291.8 5381592.4 10669277.3 7765301.4 7462862.2 11720574.5 6617817.6 22144312.4 8235992.8 4755902.5 18064799 8448312.9 7860889.1 6345256.4 6994299.1 4895567.4 6514935.1 7701741.4 10611896.7 8916437 5824395.3 7999372.9 5463957.2 4191062.9 4979432.7 6939835.3 0 6735182.7 0 8140067.4 7136205.4 8014387.2 9930616.9 3883740.3 9205894.8 13103642.1 11873277.9 5488798.6 8897158.8 12927034.1 16106808.7 4363887.3 8547599 5907038.6 12064539.1 9991957 8194959.7 5719812.3 6363614.2 6853226.1 3858138.3 4290511.5 6398087.7 14952359.8 9410556.2 5736954.3 6706162.5 5195252.6 6551883.2 6353792.6 4368570.4 7720068.4 6705093.4 10732247.9 6762497.3 6087526.7 7277363.8 7503035.6 6545911.6 8119941.6 15090798.3 8960399.3 2358536.1 1196949.7 0 0 3547185.6 4884287.6 6760397.5 11391389.8 9708246.5 7495219.7 6456422 8335173.5 11256511.3 5936637 8332355.2 6659996.4 5335969 8325028.6 17900538.4 8264124.9 6828461.9 8945046.8 9464266 14094811.4 8643630.5 9275913.5 4085849.2 6816589.4 9896754.8 3955393.5 9209253.3 7711350.6 11037648.2 5740694.7 8698915.7 6921589.6 10056334.9 5514836.5 8022160.9 7647514.6 2297965.4 8554003.6 7856301.2 9669253.2 20706181.6 14519092.9 6131731 11384938.5 8506757.9 4233976.2 1778109.7 0 0 3316704.7 4584603.7 7264217.2 4764428.8 4729613.7 6235330.3 20573525.6 10563794.2 8189985 7560037.2 5521688.3 6627738.5 7088759.9 9470914.4 7249860.1 8608051.6 8741648.2 8124841.4 9162910.5 19661831 7259339.8 5651603.7 5391902.5 5480996.6 5021854.9 9436721.7 9336101.4 5913521.3 9718228.7 5992530 8291895.1 5607291.2 7267543 11354997.7 14629333.6 10133718.3 7657208 5765591.6 5576378.5 8764263.4 7609810.4 7937828.4 7910863.6 15080728.8 10370454.6 5931703.3 5920578.4 3384335.6 5388591.3 0 7267498.8 4408376.6 7087370.5 10956312 6203082.9 10052355.9 8081509.6 5104347.7 6016603.7 8911727 7129965.8 7628613.3 0 16017510 7981880.4 8562678.5 10223816.7 12333916 7816487.8 6893498.7 8570989.1 6770074.4 3714427.7 4633036 10442153.9 7124626.3 9334616.9 6983557.3 8919935.1 7635372.9 12946611.6 8282119.5 6049130.1 6836484 322340.4 7152939.8 4402843.2 9126882.3 8316242.3 7432417.5 4623409.8 20051707.5 4711904.7 4929611.1 4390352.3 5953348.1 9204703.7 137.1325_26.5 C00521;C06074;C06075;C06076;C06078;C06099;C06304;C06305;C06306;C06307;C06308;C09839;C09873;C09875;C09877;C09880;C09882;C09898;C09900;C11382;C11391;C11392;C16777;C19818;C20230;C20241;C20242;C20244 (-)-Limonene;(-)-(S)-Limonene;(-)-(4S)-Limonene;Myrcene;beta-Myrcene;Terpinolene;Comphene;Camphene;Limonene;Dipentene;dl-Limonene;Cajeputene;Kautschin;d-Limonene;()-Limonene;()-(R)-Limonene;()-(4R)-Limonene;()-Comphene;()-Camphene;(-)-Comphene;(-)-Camphene;()-alpha-Pinene;(1R5R)-266-Trimethylbicyclo311hept-2-ene;(-)-beta-Pinene;(1S5S)-66-Dimethyl-2-methylenebicyclo311heptane;(-)-alpha-Pinene;(1S5S)-266-Trimethylbicyclo311hept-2-ene;Car-3-ene;(-)-3-Carene;(E)-beta-Ocimene;beta-Ocimene;(R)-(-)-alpha-Phellandrene;()-beta-Phellandrene;alpha-Pinene;beta-Pinene;alpha-Terpinene;gamma-Terpinene;()-3-Carene;Isodiprene;()-Car-3-ene;(1S6R)-377-Trimethylbicyclo410hept-3-ene;(S)-()-alpha-Phellandrene;(-)-beta-Phellandrene;Sabinene;Sabinen;beta-Phellandrene;()-Sabinene;Tricyclene;(-)-Sabinene;(1S5S)-1-Isopropyl-4-methylenebicyclo310hexane;()-beta-Pinene;(1R5R)-66-Dimethyl-2-methylenebicyclo311hept-2-ene M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=XMGQYMWWDOXHJM-SNVBAGLBSA-N;InChIKey=UAHWPYUMFXYFJY-UHFFFAOYSA-N;InChIKey=MOYAFQVGZZPNRA-UHFFFAOYSA-N;InChIKey=CRPUJAZIXJMDBK-UHFFFAOYSA-N;InChIKey=XMGQYMWWDOXHJM-UHFFFAOYNA-N;InChIKey=XMGQYMWWDOXHJM-JTQLQIEISA-N;NA;NA;NA;InChIKey=WTARULDDTDQWMU-IUCAKERBSA-N;InChIKey=GRWFGVWFFZKLTI-IUCAKERBSA-N;InChIKey=BQOFWKZOCNGFEC-DTWKUNHWSA-N;InChIKey=IHPKGUQCSIINRJ-CSKARUKUSA-N;InChIKey=OGLDWXZKYODSOB-SNVBAGLBSA-N;InChIKey=LFJQCDVYDGGFCH-JTQLQIEISA-N;InChIKey=GRWFGVWFFZKLTI-UHFFFAOYSA-N;InChIKey=WTARULDDTDQWMU-UHFFFAOYSA-N;InChIKey=YHQGMYUVUMAZJR-UHFFFAOYSA-N;InChIKey=YKFLAYDHMOASIY-UHFFFAOYSA-N;InChIKey=BQOFWKZOCNGFEC-BDAKNGLRSA-N;InChIKey=OGLDWXZKYODSOB-JTQLQIEISA-N;InChIKey=LFJQCDVYDGGFCH-SNVBAGLBSA-N;NA;InChIKey=LFJQCDVYDGGFCH-UHFFFAOYSA-N;InChIKey=NDVASEGYNIMXJL-NXEZZACHSA-N;InChIKey=RRBYUSWBLVXTQN-UHFFFAOYNA-N;InChIKey=NDVASEGYNIMXJL-UWVGGRQHSA-N;NA 137.1325 26.5 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 137.4694_118.9 8081351.8 6838520.2 0 3096305.1 2752709.8 3290089.7 3669102.2 3325416.7 11104101.8 6073553.8 3548761.9 3658026.7 2788045 2772223.4 2964676.4 3001688.4 2919726.1 3531526.3 3738785.6 2580689 2662964 3036392.1 2939656.3 3080834.5 3825215.2 4865854.5 3005370.8 2544303.3 2652820 2699804 3360182.4 3702094.9 3476136.9 4928252.8 3011975.7 1956454.9 3378986.8 3463404.9 2586449.8 3029891.6 2292294.6 2285071.1 2919658.5 2832673.5 4163566 2879889 2685993.2 3170894.9 4615772.8 3517049.1 6781043.7 0 0 0 2045918.5 3434655.5 5230921.4 3290096 3374021.7 2158564.2 6199240.9 4439436.5 2966818.4 3890693.2 2832451.8 2879668.9 2841096.6 3442277.9 2949469.4 3709595.7 3526667.7 2940455 2965398.3 2502932.6 0 0 4267760.7 6599090.9 2517281.7 2310962.2 9869598.8 3256657.2 4419069.3 3445442.2 4255228.4 3892570.5 2744508.3 3282313.1 3154948.5 2601014.9 3329047.2 3746661.7 1239378.8 4026888.5 2827326.3 1570689.5 5990994.7 0 0 0 0 0 0 3670110.8 5209134.6 0 2544526 3667975.8 3126921.3 2634050.8 6868364.7 2743787.4 6091448.1 3322150.6 4383775.2 5727331.2 2909882.8 1898561.5 3128816.3 2942976 3823071.7 3548900.9 3782617.6 6574256.2 2155700.4 2294124.4 2080621 1349319.1 3908899.2 3969524.8 1972623.4 5000203.3 3858530.5 2127349.4 3573519.6 1280760.6 4205623.3 0 2875570.1 3923827 3358400.2 2521635.2 3297098.5 2557280.5 3318435.6 4301837.2 6588668.8 0 0 3822729.8 4359684.9 3166443.7 3776718.3 4007610.9 2529645 3213896.8 2927249 3066015.8 2454745 1879293.2 5336888.9 2672175.8 3581758.8 3021862.3 2924787.7 2070374.7 2766066.5 3120886.4 3077092.8 2953921.9 2537628.3 3287807 2877732 4624409.8 3415725 3348752.3 8912149.2 2430600.4 1687842.6 2965279.2 3200653.7 1615646.5 8553122.1 2711510 4290723 3114859.1 4374088.9 6601003.5 2836520.5 2314386 3268063.1 2647207.2 4901668.6 3040333.4 6326483.8 7300312.5 4684852.9 4518772.7 0 0 0 2810976 2237645 3384807.6 3576354.7 3987655.3 3585542.4 2160866.5 6500327.8 6446683.8 3861530.1 2986712.4 2806644.5 2802251.8 3534441.2 2637114.2 2989203.8 2736862.3 3122362.1 5867614.5 3271043.6 3109156.8 0 0 4441605 2656047.2 4120249.4 3319098.3 3565441.3 2868953.7 3289180.2 2851403.3 2800087.8 3344424 0 3100736.7 3257192.7 3128486.2 3430518.8 2568945.2 4062616.8 3410980.9 5575865.8 4992874.2 3538712 12203923.9 5316210.4 137.4694_118.9 - - - - - 137.4694 118.9 4 137.9484_58.9 3672490.5 4470002.9 3087187 2356740 3588622.9 2301550.9 945373.8 1047470.9 2853050.8 1203317.3 2080307.6 1233810.2 1308017.1 1123039.1 1405564.6 4371949.4 710537.5 1507108.7 1661652.4 1396232.3 1158679.6 1847858.2 1423443.5 2116755.8 1902078.1 2455410 2316725.3 2152729.8 2604805.7 1922426.9 1180005 6254645 1728040.2 2443337.6 2822533.4 1599661.2 614938.1 1824440.3 1233752.4 1233156.7 1283267.7 1460566.1 1528813.1 1430966.2 2278306.6 1446420.6 1150261.1 1466056.9 2563837.8 2301149 1800860.5 3300452.8 1622463.6 1475076.9 1772507.4 2554362.7 1762867.6 1693452.7 975449.5 5093866.4 3031161.4 2054309.4 1347737.9 1466479.2 2602353.8 2044632.4 1501749 2456691.9 4063664.8 2665307 2842835.6 1222681.2 2410428.2 1821507 1261574.9 2077616.6 1774973.1 1777512.8 1020469.3 1372958.2 1451557.7 3666568.5 4065635 755585.5 1063314.8 2232705 4433235.4 4513614.9 1932071.1 1201605.9 3374903.6 1210851.4 1330943.8 2858562.5 883003.1 1300310.4 904814.6 1192296.5 1427067.3 1614971.8 3418319.1 1640691.9 1564897.4 3755459.7 2920746.1 3666012.7 1984492.1 1127526.9 5088046.6 2388703.5 1944631 4940034.1 1120348.9 1340884.3 781270 1184633 2357021.6 1136273.4 2430650.4 1058412.7 1005628 3287075.2 1296925.3 1901066.5 1352840.3 2090070 2136254.2 1167700.3 1302269.6 1641390.3 1347813.3 1486421.8 1907242.3 1780480.9 1389132.7 2700044.5 1249329.5 2110957.2 3040430.1 5048940.1 1272026.9 2186366.9 2932073.1 1015529.4 2068347.7 1272801.7 1309226.8 1416480.8 2809657.4 2739671.6 3546219.8 1851808.1 1348115.9 3049577.9 3037235.2 1285104.9 1266490.9 1039169.2 1655714 5170287.4 1376889.9 1239130.1 1119627.5 1816525.3 1839177.9 1148050.2 1222212.1 1174553.5 2585827.4 1718598.1 2530399.8 1295473.3 4911976.4 1632194.8 1704117.7 1473738.7 1836432.4 1235932.8 1380917.4 1675817.9 2892005.7 1621233.6 592224.9 2305364.2 2373828.2 1694213.9 1761688.7 937303.9 1438372.7 1015148.4 1827120.5 1089920.2 1125976.8 3767351.2 1550027.7 1485596.5 3839176.3 2841894.1 3058196.1 1903257.7 2478968.7 1406253.5 1793053.8 1117989.8 3291446.1 2770480.4 4424800.4 1911284.5 1544610.6 1386595.2 2519965.9 6517835.4 1437547.4 1653096.4 1816699.6 1785601.4 2702039.3 1438690.8 1383995.8 1350844.9 1603699.6 4437281.2 1464016.2 1672672.9 1412925.9 1838869.5 2053023.2 4105148.4 1254377.4 2336497.1 1551581.5 1304525.3 1284140.4 856940.6 0 751825.1 0 1371132.3 2026003.6 1421401.3 1352151.2 2509619.9 1777995.7 1673493.6 2029648.9 1638137.7 1725767.8 137.9484_58.9 - - - - - 137.9484 58.9 4 137.9876_197.9 2014634.7 374279 182912.9 89642.6 725215.8 904558.3 138818 1420654.9 1616546.9 1246184.6 332513.5 123169.1 1725097.6 795071.8 969739 121799.7 157925.9 1062004.3 573710.6 876779.2 217956 340806.9 200772.4 1214484.4 1052690.2 93287.5 297025.7 395976.5 935319 0 119275.2 204695 0 0 1842452.7 0 507332.6 433865.5 188373.8 812920 0 492701.7 475641.3 762099 0 0 0 0 0 77119.9 2441455.5 389805.4 0 1142152.3 776362.6 3951.5 0 0 0 329397.4 135686.5 83343.6 277442.8 783167.8 856735.7 1052383.5 501051 1355100.4 634352.8 669507.9 413402.1 717312.2 529843.8 854905.1 0 2954755.4 93381.6 0 462851.4 448994.7 223724 144187.9 343779.7 86364.3 0 1124072.4 12888.5 573370.4 0 0 1255363.3 0 1365500.6 0 0 458147 521590.1 0 0 2092817.9 0 1143207 599525.9 3345073 511331.6 500270.6 744629.6 0 88570.9 1185399.8 878608.9 0 320612.4 0 89060.2 0 593149.9 0 0 391918.2 0 0 282934.1 0 0 1103462.8 453630.8 166032.6 621714.6 592531.4 0 0 0 1174036.3 0 0 0 905914.6 0 114947.8 0 0 835030.7 0 114451.6 641172.9 157649.7 0 0 0 380926.2 0 836281 0 1577153 0 453694.4 49696 1272358.5 0 0 0 153913.4 0 0 493532.3 0 107333 0 0 0 1182405.1 1328392.3 420339.7 0 1106368.2 0 0 0 817539.3 0 0 0 0 0 0 870762.8 2282841.5 71883.3 0 0 0 0 0 0 170830.3 0 26804.7 0 756697.7 0 0 0 1046383.2 0 0 0 433935.6 722960.3 74795.6 0 0 1141375.5 75804 72091.4 0 0 75192.4 0 488470.2 0 609579.9 0 0 0 0 0 0 0 0 455016.5 0 0 1254722.5 465642.7 0 0 0 0 0 75504.3 0 0 0 0 0 0 137.9876_197.9 C06791;C06792;C14039;C18935 trans-12-Dichloroethene;trans-Acetylene dichloride;cis-12-Dichloroethene;cis-Acetylene dichloride;11-Dichloroethylene;Vinylidene chloride;11-DCE;Anilazine M+ACN+H;M+ACN+H;M+ACN+H;M+2H Multiple NA;NA;NA;NA 137.9876 197.9 4;4;4;4 137.9985_112.7 966981.3 476810.2 471238.6 217704.9 356545.5 323763 719709.4 759072.2 545398.9 501063 524427.7 500136.3 396486.1 336473.4 446662.5 426901.7 244670.6 346278.8 539775.2 486826 507343.6 475324.6 286055.2 494506.3 266935.3 45814.4 1108492.9 134722.3 258997.3 90214.6 251846 136238.3 319574.2 305359.9 880600.5 342547.9 357663.3 269848.6 381656.9 248390.3 241371.7 159785.9 165608.5 639983.7 349893.7 196375.5 219536.5 178124.9 3867 401890.2 0 0 0 0 49978.8 204276.7 508784 403162.4 151436.6 903353.3 379909.2 372323.9 210297.4 426431.4 308878.2 454478.2 290440.4 444200.7 315954.7 489705.7 392024.5 379118.5 402368.1 441784.5 0 0 109271.9 339643.6 458943.2 334254.5 406667.6 551016 430351.8 311679.2 485751.9 424068.5 428632.3 330592 356284.7 286153.2 290077.2 451815.9 488326.6 213347.6 365841.7 813925.3 616224 329120.4 0 0 0 0 0 1202592.4 187534.5 264407.7 294514.1 374124.6 138587.6 352759.9 303503.9 224887.1 425335.2 406174.6 282867.3 410590.4 281826.6 224909.6 385212.3 272675.5 315062.1 413218.4 237120.1 0 167487 265844.7 280115 325000.4 449454.6 447482.5 363195.3 418512.4 289483.6 581689.6 560913.7 317020.7 347035.5 1040899.8 222607.3 370230 378374.5 410900.5 410061.3 441949.4 342810.1 472347.5 0 0 0 0 0 219091.1 225108.1 263775.8 582659.9 256646.6 305872.1 388321.7 369101.5 411005.2 266883.3 346289.3 293026.3 295041.2 370908 302191.6 283058.2 284386.8 707698.6 270530.9 321460.8 302088.6 331294 146716.9 226096.9 298359.6 302318.5 600844.3 417420.8 618602 346825.3 349580.3 604285 285421.2 335450.4 306289.8 678312 335954.7 386952.2 269523 333259.5 373723.9 349515.4 407332.8 272271.3 386005 225058.4 197585.4 1776949.9 61575.2 0 0 148700.6 141861.9 332046.9 274812.7 203277.6 264437.1 275042.8 313459.9 519885.3 263752.1 318414 292566 403921.7 248842.3 327741.1 258049.2 270829.4 326085.8 321778.1 274006.4 392543.9 0 747805.5 273939.5 243173.3 409716.4 274574.9 301240.3 362693.6 509070.6 269767.8 327381.8 1091519.1 485753.3 287791.4 308290.2 568657.2 970697.5 344887.3 232512.6 367967.2 275602.4 718802.5 1233893.2 169304.7 137.9985_112.7 - - - - - 137.9985 112.7 4 138.013_61.4 3707100.3 2776690 4365414.5 3930900.5 2893492.5 2581547.1 2378961.4 4789171.9 3587006.4 2687206.5 2768498.7 2015700.2 3095417.9 3897952.5 2566923.7 2072197.3 2493492.8 2365838.5 2664790.7 3195687.9 4138530.6 2421214.8 2550044.9 3017931 2952780.3 2184446.8 6958616.1 2785124.4 3510686.2 2193529 2786805.5 2829156.3 2801774.9 3869538.3 3008130.8 4363138.2 3422831.4 3829246 4315256.9 3407533.5 3282313 2278696.4 3456284.9 2045484.6 3330444.4 5116564.7 3362928.6 3720730.5 4699040.2 2739780.4 3507160 2853547.4 2987377.7 3326553.5 2663542.4 983174.9 3918871.4 1158328.1 2860906.2 3710337.8 2434759.1 2604210.4 3529062 3579629.2 4190537.7 4073274.3 2830041.1 3554691.8 2774949 3230930.1 3326086.1 3922625.6 2637426.9 1570983 4494028.6 3067769 3067561.5 5512799.6 2817368.9 2705988.2 1518005 4258558 4385141 3662239.2 4024541.2 2613673.7 2405853.6 3972444.7 4331414.6 3827091.8 3871932.6 3376676 4532803.6 2608982.6 3946421.6 3608993.1 4147659.4 2814523.5 2309872.6 3470541.4 3217725.8 2598094 2756083.5 2603016.7 3839352.4 3284170.3 472025.6 3996830.4 2732393.4 3177151.5 3833585.6 3546636.5 4275107.3 3743631.5 3691184.4 3851511.7 2556754.9 3167475.3 3400490.3 2229769 3045590.8 2617501 2866469 3363532.2 2434437 3876001.3 3547663.7 3319835.3 3906543.6 3160937.5 3162153.8 1394834.8 2873970.6 3320715.9 3898436 3588198.4 3881921.4 6612022.1 3342426.3 1919998.6 4565645.3 2262208 3788265.2 4253583.3 3733807.4 4346333 3827367.5 2686139.2 4172215 3042005.3 2349545.3 2043008 2634021.8 2892461.6 3760855.3 2015340.9 2246239.9 3776944.3 3374953.6 3547788.3 3253072 2382442.5 4392492.9 2566244.3 2074204.1 3446091.3 3721063.9 3767451.8 3189924.9 3846475.1 3425765.8 2625902 2911823.1 2250709.1 7556431.7 4343620.1 3215615.9 3959013.8 2850600.1 3441084 1875767.7 2394643.2 3714850.4 2273328.1 3298567.6 3694193.1 3936027.5 3484401.8 3479779.2 2780616.4 2407732.5 2622113.4 4508066.2 3187743 3556645.1 3507746.5 3932790.8 2703870.6 0 3867676.9 6167114.3 4258691.8 3675627.1 3701821 3005265.9 3459544.2 4958171.8 3850071.1 3558284.2 3026255.3 3683675.1 4212876.8 3161594.5 3474784.2 2240383.2 3781529.2 2458233.4 3178952.1 2100364 3009321.8 2754679.4 3729568.5 3069318.9 3427190.6 3876587.5 3949882.4 3599504.6 3848365.6 2118970 2578856.6 2659343.8 2127971.9 3085702.2 2494486.3 521514.3 4529091.5 3396308.2 3176189.2 2561476.5 3542132.5 3236770.1 1837422.6 3495419 3320450.6 1848568.7 3420934.9 3576570.5 138.013_61.4 C01218;C04037;C05385;C14899 6-Phospho-2-dehydro-D-gluconate;2-Dehydro-D-gluconate 6-phosphate;1-Phospho-alpha-D-galacturonate;D-Galacturonate 1-phosphate;D-Glucuronate 1-phosphate;1-Phospho-alpha-D-glucuronate;3-Dehydro-L-gulonate 6-phosphate M+2H;M+2H;M+2H;M+2H Multiple NA;NA;InChIKey=AIQDYKMWENWVQJ-AQKNRBDQSA-N;NA 138.013 61.4 4;4;4;4 138.0275_100.1 7425340.8 35675508.1 31334751.5 31734472.5 11764611.6 8711466.7 9674495.3 8029388.1 10101030.9 8328183.5 9677658.9 8806710.7 6592293.5 7261888.1 10180086.2 6999364.5 9259341.1 11122796.2 8992583.5 9079552.9 10144482.4 8701772.6 7246314.5 9934961.6 7677938.8 36445108.9 34696575.6 6323806.4 11972409.3 7952669.7 9697673.9 7779732.1 10840171.2 10584457.8 13757574.5 9297335.5 11540562.9 10331990.1 10435330.9 7729511.1 10774386 10066286.5 11234749.4 10638718.9 13811517.8 14931285.4 15090655.6 11243988.2 23438067.3 20214113.3 49014302.3 45769437.5 42206795.3 43085857 9268441.1 9403154.4 10148777.1 11441819.7 9235922.5 9359893.1 11542246.1 9820726.5 10501180.5 10182827.1 13388812.4 11132006.9 9898758.1 8654915 10156883.4 12639405.9 8111771.6 8797040.3 9691805 10146995.9 38196956.5 36573925.7 9853150.3 12727647.7 9865938.6 9893637.3 9696160.3 12735770.4 13191707.1 11778555.9 8691093.6 9312317.2 9507360.1 9832256.1 9426441.6 7798041.7 10026918.7 9014694.9 6859213.8 8368816.7 10583948.5 10376148.9 8954573 22634491.2 21463191.4 34412400.9 42149011.2 29303524.1 27099772.5 9922357.4 8798736.9 8215771.2 9779777.4 8274054.3 9345791.6 11117246.7 10317572.8 11967336.5 10804100.9 10231679.1 11472450.7 8957332.7 9201360 8237306.6 9196495 8759084.4 10446667.2 10860972.2 9392505.1 23916930.9 11312512.8 8896475.2 11584169.2 9994001.1 9405883.3 10535437.8 6959088.1 9245673.8 10098459.3 11354268.4 6736861.4 8758382.9 9033557.2 14964676.8 9357346.6 10811165.7 11193166.4 9590640.5 11020765.1 8965659.6 10759986.7 14219619 37428713.1 34279728.4 56327132.5 34634687.1 39273761.5 5506836.6 5949756 6740696.9 7900737.8 6056172.8 6583558.4 9555494.6 6922236.4 8389756.1 8075512.8 9759280.3 7495437.2 8303958.5 7118264.5 15087908.1 8135498.4 8785992.6 12275087.6 10473655 10857258.4 12197622.7 8700501.8 47772290.4 9488509.1 8659751.5 12148306.5 11737963.2 12555101.3 14894159.2 13662129.5 14056426.1 8539107 11021256.9 11451657.7 10946087 12269054 9585748.3 16621353.4 10678760.1 11634991.2 11758093.4 11668096.5 12741076.3 10855317.1 12228371.8 28945205 16494786.5 43348835.4 47355181.1 27640283.7 28347072.4 9710365.3 8402539.5 11212914.9 13395730.2 10889065.7 10403846.3 11488131.9 9170456.7 10944223.2 11980163 4485893.5 10963221.1 12178453 13948827.3 10895855.3 11705162.3 7867524.9 12239387.1 9474256.5 11621080.5 46864671.8 42151829.2 13713337.5 10894124.7 11096428.5 11945029 9444222.4 9512179.3 9205528.1 6480007.1 8631503.5 9956178.9 7665356.4 7692495 11996764.2 14303282.1 8396375.2 7212843.7 7073607.8 6868328.3 9136301.9 17806293.2 15132701.4 22090479.2 8308474.9 138.0275_100.1 - - - - - 138.0275 100.1 4 138.0275_254.8 763884.5 2663450.8 2200565.6 2111607.3 961677.6 793417.1 836891.2 647646.9 936444.2 762090.9 936515.9 1216933.2 776807.3 889044.6 924318.2 904256.5 1335957.3 1072523.2 1068219 678196.4 1345284.7 1053622.2 936872.4 1202030.8 582154.4 1420127.8 2530246.9 1193063.8 874937.1 722816.4 632133.2 994806.7 1366996.7 1362066.2 1150288 910120.8 1084298.4 1052093.6 1073886.8 1101812.8 1034285.4 1147177.5 1356043.9 922661.2 982224.7 1497336.2 1639094.9 752490.6 1957910.8 1752300.2 1583900.5 0 1180208.7 1155708.4 2117126 1120850.9 1537592.3 1300846.1 1479463.1 1853599.7 856310 946907.9 1670078.1 2192839.3 809451.6 1596210.1 1307648.6 797733.7 1528312 1278176.3 952121 1357404.8 618127.3 539465.6 1273872.4 1042993.9 2072051 591179.9 773834.5 1350209.9 1299516.2 1281037.7 1644778 1388166.3 1040708.9 656081.3 775254.7 926174.3 1405795.8 133046.3 1413998.5 615676.6 548449.8 662422.4 1200011.5 758625.8 1164964.5 1357726.5 1432650.6 1013395.1 1095419.1 930679 474050.2 1324025.3 370877.2 813868.4 1051778.2 581833.5 662808.1 1266092.5 1360794 783246 1091886.3 1764169.3 1149341.7 1167127.9 1062987.1 1115654.8 825675.7 952789.8 1940148.6 396428.8 1488797.9 1242558.1 1800999.6 1170982.9 944170.5 913021.2 755080.9 982038.1 390287.3 1511130.7 1549380.7 999551.9 440526.3 1125157.8 983291.7 1821443.1 1970582.9 1853017.8 915406.2 738694 1090081.1 1381666.3 1617031.6 851200.4 1569995.8 1797006.8 1347862.4 765554.3 1711666.9 600153 1526007.6 1627958.1 1404987.6 1135365.4 519432.7 1499119.4 1099736 1447924.5 885191.5 1222308.5 1524254.4 1163765 342772.2 1289687 444196.9 1569144.9 1978476.9 655568.7 1423877.7 1003609.6 1088847.8 1511189.7 788521.7 1299650.8 1210333 1415137.5 990395.9 1247086.7 798202.6 2031428.9 832915.3 1359339.7 1045513.6 545120.8 866504.1 510886.5 1780942.3 1192020.4 980328.5 862795.9 1699752.9 260844.5 804487.9 1202058.4 771260.2 1353671 1282400.5 1139507.4 854335.7 1165103.4 955414 1858316 1183204.7 1760153.1 715412.3 1773591.3 2054432.1 712091 892202.3 886923.5 726714 735910.8 1941883.6 1303490.1 807490.4 1270331.4 882416 1723331.5 786956.2 1833771.6 326532.8 1065747.1 1201520.1 766392 1245825.1 561588.9 941335.4 985573.6 1372778.2 258335.8 959266.3 757787.2 810293.9 1597166.3 1765292 1550956.6 853012.9 1637993.9 963819.9 913222.7 1277171.4 1179656.5 1247003.2 1143817.4 1007607.6 138.0275_254.8 - - - - - 138.0275 254.8 4 138.0429_43.6 424721.7 18328146.7 0 2130160.2 6532939.6 2249068.2 1662216.3 2295389.2 4716751.5 8077916.5 2987549.1 1902158.3 3699014.1 4917356.3 1190653.6 3582646.4 602024.4 11615283.3 2303918.5 6634795.2 2285833.1 7288557 1675999 3837893.5 1288340 281731.4 192976 22409177.1 1067869 1486099.1 1792993.9 2919561.7 2383985.7 1837911.8 5194045.1 1321238 656465.6 4988115.4 2818745.7 5499021.1 2702733.6 3103259.6 1256334.3 5543964.3 661757.3 2644781.2 4043576.2 3837165.5 2323575.7 2198663.6 20164766.2 18851707.3 1711819.6 366283.7 1274375.2 1945557.1 1337930.1 2676626.6 1016575 2012471.5 2134326.6 428804.9 3083980.3 1076681.1 4865821.1 2584348.3 4196097.1 3850091.3 2908560.5 2839050.6 7510177.9 5099540.7 1651250 2689596 561207.3 0 722930.6 1405420.5 2736358.7 3229920.5 19980714 1470281.7 2202384.4 2031090.6 7142295.9 1325409.2 2222807.8 2299237.5 2782003.9 11733077.3 0 1096303.1 7474236.5 2254042.4 6037030.4 1619074.5 10721680.4 1261029.2 588815.9 18961767.2 21103915 2765155.9 92590.9 970384.9 2910755.5 3793694.9 1616007.4 11892109.5 1088914.2 4585774.6 3074085.3 1498027.9 5098158.5 6874572 4865310.6 1348438.7 1376348.9 1585629 6509423.3 1401839.8 2404135.9 7332622.3 5592068 3004722.8 1812838.9 6789020.9 1623414.6 3863706.8 2613076.4 6247986.8 1494972.3 2973461 2729205.2 1700065 2449184.3 1185933.7 3863649.6 0 763853 340666.6 2535388.6 1053104.1 2815547.9 769708.4 1580743.1 4716091.9 5262739.3 6251073.4 24920901.5 22058918.2 8141705.3 380988 3972327.1 1201403.3 2483822.6 5618716.8 3446236.3 2723951.6 4901566.3 2295986.7 3398083.2 8793077.9 5464701.6 3393896.3 1564755.3 4894367.3 3442138.1 2283625 1685560.5 1206049.8 2840944.7 1947985 1382184 427941.5 1419862.2 2292368.7 1532213.1 1647279.9 878596.7 2032426.2 2295725.4 1836955.6 3433013.5 2406574 11920012.3 3262553.9 2151812.7 2200327.6 2079409.2 3471662.2 6617970.8 2094332 4797379.2 14565137.7 3130527.7 684695.6 1068232.1 303124.1 22793068 18266701.4 0 288556.3 5654345.3 1587911.9 1386901.6 1097839 1730266.5 1350128 4089756.6 805404.8 2800618.3 3042101.2 20139700.6 1675100.5 1612738 727338.8 1641879.6 1968205.9 3131068.8 574250 6320418.7 2109634.7 6893145.5 3219599.5 2304869.7 4155804.5 2277882.9 2438821.7 7169134.5 9446648.1 2368650.6 15336366 1026708 746663 0 2467814.5 3009603.4 1224632.2 1561629.4 1923281.7 904457.4 2284634.2 6452816.8 2959566.3 9156602.9 17459856.2 8297574.6 138.0429_43.6 - - - - - 138.0429 43.6 4 138.0487_51.8 46695960.3 70407136.2 24152633.8 24688134.2 64453614.7 39298768.2 35254838.1 39028109.5 43227692.2 64017757.6 31524576 27975296.2 39889215.1 36469378 30378313.1 36760591.6 31223921.9 64869084 31834739.5 54634794.6 35675982.5 30777895.6 34205096.8 28700227.1 29919226.5 20870769.2 20597092.5 65045639.2 35419594.3 30334757.6 42353801.3 38832661.4 33449132.7 31591679.5 27240517.7 33125018.1 30384993.4 34004527.5 38367817.3 38754642 52679260.4 36411888.9 34022589.5 54636525.7 60736637.4 47611461.5 55327586.4 54283851.3 20986725.3 21305315.7 60645862.2 71250909.6 20952726 21051029 35469260.9 36727543.9 35236841.4 42346313.8 36260853.7 36713529.3 39703267.8 33736527.9 39779224.1 37146830.3 32838485.3 42275694.5 39092888 41545322.4 46914302.1 43116353.7 37311206.9 48961431.2 35024780.7 41317151.4 20295376.2 20838826.2 43063415.3 39613432.6 47827038.4 47952650.3 41632143.7 38210974.9 45717045.1 33042255 38793776 31298226.7 37405472.1 29953331.6 47876933.5 74713509.1 32966025.3 42077719.8 62170314.5 35689406.6 39042836.3 35240459.1 79344781 18090753.2 19098536.8 63851969.3 63626665.2 20709779.3 20653087.8 25563286.7 42471048.8 47346477.8 41187331.6 73339995.2 41177276.8 42486161.8 39977117.7 41425741.3 41645877.5 40418759.2 33803502.4 37295533.2 38299936.9 34436711.9 43031554.9 34427518 40248709.7 37519406.3 34636732.9 22647350 41799363.9 33683856.8 24367079.8 37664359.4 35172400.6 50854522.6 36451599.3 42657906.2 41430187.2 41570603.3 38596741.5 31257082.1 33863264.8 40017731.6 29634242.7 85131021.1 48386551.7 29801926.3 51397357.3 50949895.8 36845343.1 48254363.9 26098909.3 26386140 81765323 70303225.5 26392359.3 18955581.9 42967407.1 26011322.6 39504282.8 18877644 40625535.2 39392228.3 50039432.8 35010848.3 36249967.4 40409960.2 40070197.5 36830387.8 40007642.9 39940171.4 40844068.1 38954175.6 27896986.6 35710189.9 41402581.9 38877101.2 32853253.1 24176212.5 18927541.5 38598857 43507339.6 38476028.2 32765247 46610325.6 39104377.9 43106831.1 36517047 45383145.2 83363089.5 43667501.6 46870511.8 39525878.3 48439141.8 42543808.5 34168434.7 38551902.8 60441082.4 70581743 42365659.5 32197430.1 25689947.4 16977492.6 70137278.4 72078951.3 25001516.4 22908521.3 38130114.4 27931939.8 35620584.8 39362886.4 42913076.4 40298711.2 38397114.4 44562949.1 47357962.4 37329444.3 77023997 39276512 40931311.2 38806021.4 38163635.2 29871266.9 32514074.5 37532415.5 41763370.3 42439225.9 26776270.3 25336673.5 43446332.4 40563929.6 39330795.3 50627503.1 45372173.1 75520996.9 35015894.8 65797845.8 33202719 39680995.2 10615520.2 31261524.6 42600072.2 37761771.4 33913208.8 40350389.9 36371118.6 35010458.7 44974713.3 20847608.5 22262781.2 63305589.3 40917135.2 138.0487_51.8 C00774;C08929;C08948;C09029;C09320;C09735;C09952;C12122;C12124;C12128;C13767;C16415 Phloretin;alpha-Pyrufuran;134-Trimethoxy-2-dibenzofuranol;beta-Pyrufuran;124-Trimethoxy-3-dibenzofuranol;Ptaerochromenol;Afzelechin;3574-Tetrahydroxyflavan;Fisetinidol;3734-Tetrahydroxyflavan;Methysticin;Luteoliflavan;Apiforol;(-)-Epiafzelechin;epi-Afzelechin;H37;58-Diethoxypsoralen;5-Deoxyleucopelargonidin M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H Multiple InChIKey=VGEREEWJJVICBM-UHFFFAOYSA-N;InChIKey=LZNMTWGKSPOPIR-UHFFFAOYSA-N;InChIKey=XLCIGBDZQKRLPH-UHFFFAOYSA-N;NA;InChIKey=RSYUFYQTACJFML-UHFFFAOYNA-N;NA;InChIKey=GTEXBOVBADJOQH-RQOWECAXNA-N;NA;NA;InChIKey=RSYUFYQTACJFML-UKRRQHHQSA-N;NA;NA 138.0487 51.8 4;4;4;4;4;4;4;4;4;4;4;4 138.0526_63 2906895.5 5369454.7 13036490.8 3477236 3683188.5 4764009.5 3408714.8 4879972.5 5677687.8 3437056.2 2769865 2923092.3 3288977.1 1634493.5 2269821.4 4536535.3 2756413.7 2875226.6 3729041.4 4352352.5 8381836.2 3714087 4678765 3493910.8 5330951.3 3182178.6 5400141 6135083.6 5170631.7 4163408.8 2960950.5 3133902.2 2755004 4485316.8 4672965.6 2748864.7 3005824.8 6728766.2 3767842.7 3020034.7 4446311.7 4368295 2533310.8 2404741.7 3909915.6 4926483 4089328.7 3691605.8 4766023.3 7204609.6 4663135.2 4175695 4433446.7 4034141.6 13898709.9 3496240.8 5443795.8 4506865.3 3851580.6 3646251.8 3975280.9 4617561.7 2987976.5 4539590.6 4617641.3 2892675.2 4154743.3 4007275 4005335.4 1690009.6 5751106.3 4226021 5983562.7 1346692.6 4535999.5 4385453.1 4975897.4 1841412.2 1501613.6 1309650.6 4575049.5 1795746.6 4543835.6 4339032.9 4308456.3 3325896.7 5394792.6 5218799.6 3202358.4 5135770.2 3738361.7 4359171.2 3424344.9 3035879 4359898.5 2373855.6 4426653.3 6378384.5 4860846.2 3901624 3426665.5 5504319.1 5071432.3 3562787.2 1611407.4 4026142.3 2232206.1 4863192.1 4565945.4 1798818.5 3023337 4672874 3669740.4 6226216.7 6270256.4 4120564.7 4704364.6 6728346.5 3629295.9 4118909.8 4768338.7 4401218.6 2983267.3 4972628.8 4445960.6 4383103.6 14126993.1 3400712.4 5302775.1 5175074.8 3836211 3982921.8 6127431.7 4726880.3 4803814 5239470.4 4474484.2 0 4618919.4 3393156.5 3941685.8 1267163.2 2506549.4 4413995.9 1620251.8 1593975.1 2838891.5 5337542.9 5132560 7142716.9 5581569.6 7063863.9 2477455.1 4972397.6 2116562.7 12607226 5044532.5 3678009.2 4650217.9 3134854.4 2705080.6 4476160.8 3337272.9 5551327.7 4474076.3 2033401.7 6016669.5 4075348.1 2569594.1 4448461.8 3051913.8 2824486.7 3709421.6 4067501.7 9723081.3 6745804.1 3517684.1 3922101.4 4213865.3 2772224.3 2274423.6 4117512.2 3453860.7 6323362.7 3599598.2 3996798 3769252.1 5069296.7 2683654.6 3687978.9 3702348.2 4478441.3 2784810.1 4323225.2 5286114.7 3202183.7 1967627 3909277.1 3707831.3 2580530 4062395.7 1934057.9 2713243.8 1518318.5 5202508.5 6858790.6 4470656.5 4750310.1 4655006.3 4544778.6 4200648.1 4639654 6490141.5 4200284.1 4336376.7 4677136.8 2922116.2 4127583.6 5163080.7 4728644.6 3368759.3 2065851.8 2514834.5 3837164.1 4323797.6 3141020.5 5038766.6 7245613.1 3554272.3 4293142.5 4034052.1 3750143.7 5275458.4 4553605.4 0 4020047.2 0 4978169.1 4936479.1 4591414.7 4035288.2 2232156.2 4409711.1 4503143.9 3165939.6 13266621.2 2721157.1 138.0526_63 C00163;C00424;C00937;C00969;C05235;C05999;C10920;C11087;C14428;C17530 Propanoate;Propionate;Propanoic acid;Propionic acid;(S)-Lactaldehyde;L-Lactaldehyde;L-2-Hydroxypropionaldehyde;(R)-Lactaldehyde;D-Lactaldehyde;D-2-Hydroxypropionaldehyde;3-Hydroxypropanal;Hydroxyacetone;Acetol;1-Hydroxy-2-propanone;2-Ketopropyl alcohol;Acetone alcohol;Pyruvinalcohol;Pyruvic alcohol;Methylketol;Lactaldehyde;2-Hydroxypropionaldehyde;2-Hydroxypropanal;Glycidol;Orbencarb;Thiobencarb;Benthiocarb;S-4-Chlorobenzyl diethylthiocarbamate;Methyl acetate;Devoton;Tereton M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+H+NH4;M+H+NH4;M+ACN+Na Multiple InChIKey=XBDQKXXYIPTUBI-UHFFFAOYSA-N;InChIKey=BSABBBMNWQWLLU-VKHMYHEASA-N;InChIKey=BSABBBMNWQWLLU-GSVOUGTGSA-N;InChIKey=AKXKFZDCRYJKTF-UHFFFAOYSA-N;InChIKey=XLSMFKSTNGKWQX-UHFFFAOYSA-N;NA;NA;NA;NA;InChIKey=KXKVLQRXCPHEJC-UHFFFAOYSA-N 138.0526 63 4;4;4;4;4;4;4;4;4;4 138.055_229.9 1795055.6 2804442.2 1663054.3 973349.2 1691739.5 1496955.3 1438301.6 732932.1 1808753.5 1294580.6 1071234.3 1029132.3 1079460.8 813271.7 947621.9 837463.5 1273624.8 1642917.7 755227.2 1361005.6 1464443.7 875167.2 941194.1 1433201.9 1950443.9 887331 1533498 614999.8 992834.3 1952257.7 1128323.3 1360674 1242490.2 755461.5 1178384.3 1215213.7 1172074 1303809.8 1034823.4 1081028.9 1449364.7 1452024.7 1983841.2 1519950.4 1195812.9 1053537.1 1219266.6 1220891.7 1299842.8 1299259.7 1278563.4 1028854.1 1427883.3 1238573 1363657.1 1561367.3 1070954.2 884308.7 1159322.6 1189013.4 544897.1 865819 1704094 2106888.5 1623517.3 954328.5 1925510.1 1231129 935926.2 880923.6 771349.5 1840917.9 1280978.2 1732889.1 2045723.6 1459920.9 1228150.1 1440564.4 1038313.8 854869.7 1073666.1 775031.1 724554.3 804020 1409806 1367253.4 1436169.4 1228303.3 1439424.9 1525384.5 1312336.5 623614.5 1906764.6 1737621.2 1282075.4 1356036.3 1733888.4 1687401.9 1243849.4 1254108.2 2214119.5 1403882.2 1109937.4 1649720.3 840591.3 1316472.7 2119858.8 1345124.1 1266173.3 1135427.2 1396307 1681121.9 866869.1 1583378.6 1663840.5 1201751.9 1501724 1378995.9 642175.4 1163992.8 994306.2 1357041.4 861366.7 1991794.4 1315671.2 2116930.2 914587.4 1385572.2 1923989.5 1316298.1 1183740 850531.5 1073830.5 865048.5 1179514.6 810882.7 935139.3 642692.8 1658856.5 1378159.1 1206985 1152139.2 832372.8 981614.5 871427.2 1405825.2 1108931 2048187.1 1614303.8 1099257.7 2175420.4 1615702.7 2080221.3 1437308.4 1482330.4 787333.2 1543449.6 934942.3 1548923.2 1423291.3 1157290.4 991269.6 1864128.6 995872.8 1091909.3 1739597.4 1768749.8 1090500.3 865452.9 1122277.2 688439.6 795977.7 1336558.6 1421947.8 900481.5 725089.9 1125901.7 992342.3 1416180.7 819148.3 1363176.6 1502348.1 1486037.7 2268973.2 885894.1 775924 1090947.8 1497748.1 1956881.9 1418327.5 1703050.1 706325.6 1370758.9 935065.1 1156893.9 1516403.3 1220964.2 952712.1 1552919.8 1656595.7 1978146.9 919640.4 552418.1 540489.9 1471089.3 1441776.2 1154701.9 1580119.2 850143.9 731830.5 1762082.6 1258010.9 1706905 1538261.9 1440523.1 1430643 1262235.4 1634857.9 1365933.7 1712977.9 945833.5 1571816.8 2058797.2 2211626.4 943326.1 931189.4 1600653.6 674787.5 1682642.5 680634 1281645 1593097.4 905415.3 1696890.1 1369624.4 1189031.7 868235 1370316.7 1485275.8 1506801.1 1334920.1 1360477.7 1144110.8 1594907.7 1767701.5 768353.4 1346410.5 138.055_229.9 C00108;C00568;C01004;C14394;C15533;C19486;C19597 Anthranilate;Anthranilic acid;o-Aminobenzoic acid;Vitamin L1;2-Aminobenzoate;4-Aminobenzoate;ABEE;4-Aminobenzoic acid;p-Aminobenzoate;N-Methylnicotinate;Trigonelline;Trigenelline;1-Methylpyridinio-3-carboxylate;Betaine nicotinate;Caffearin;Gynesine;4-Nitrotoluene;1-Methyl-4-nitrobenzene;4-Fluoro-L-threonine;3-Nitrotoluene;2-Nitrotoluene M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=RWZYAGGXGHYGMB-UHFFFAOYSA-N;InChIKey=ALYNCZNDIQEVRV-UHFFFAOYSA-N;InChIKey=WWNNZCOKKKDOPX-UHFFFAOYSA-N;NA;NA;NA;NA 138.055 229.9 3;3;3;3;3;3;3 138.055_45.4 28550810.6 31626281.8 45217978 38285793.5 0 115524642.2 0 0 18041788.6 34866140.4 0 0 0 0 0 0 3311156.7 0 0 7534587.5 62631785.6 8118276.3 0 0 0 32862815.3 55181294.7 0 7783536.7 0 0 0 0 61273783.3 0 0 0 0 0 0 6765587.9 0 0 3352609.2 41662218.7 101437463 0 0 26918743.7 31594190 38878278.4 7174055.8 2811526.4 860664 0 50632802.9 48155291.1 54977458.5 0 0 0 0 38917762 0 0 0 157426138.4 0 234821.2 0 1505949.5 0 0 0 2105439.8 2205243.3 0 0 0 0 0 0 55779890.5 109103287.5 0 145602826.1 0 99513182.4 0 0 0 0 0 0 122211836.4 0 14725297.3 5872286.1 6403320.9 6954494.2 30608862.7 25182891.9 31259752.1 7314209.3 3556820 1052022.9 2443914.9 7335467 3519990.8 829102.7 3117021.7 10078642.7 3844153.8 11471611.8 4412278.1 13645860.2 20132663.4 3142706.5 5843944.6 18754301.7 4071426.3 2012016.3 27888892.9 52452831.6 1371083.6 7771501.2 30684426.7 27557502.7 10119374.4 1309377 3494938.5 12442422.4 6157152.9 17108945.2 2645759.2 10091850.1 2093692 6742521 18297512.7 1753654.7 1348204.9 8258459.7 9425163 1600845.5 2843736.8 6362911.8 40891771.7 27374564.2 52146136.9 22533213 13602034 11354776.1 0 1836397.6 0 0 0 2640737.9 0 0 0 0 0 3245745.6 0 0 0 216827827.7 9137881.5 0 94041.7 620732.9 0 7683433 17051104.4 1014275.6 0 0 12107678.4 20474180.9 12684907.8 0 230334963.8 3236552.8 56585531.2 0 0 3217060.2 17036.7 0 0 0 0 55673412.3 0 15811019.8 8459455.8 4081133.1 18564300.4 10651508.1 8696833.9 6773651.6 3220776.7 4881778.7 4088413.3 5267276.6 3631355.7 4399243.1 3788054.1 3943815.5 6914339.9 5919761.1 259842108.5 3413679.1 5311691.1 4105726.9 3734799.9 3363068.3 4725429.9 4053796.9 3350343.2 5435114.7 6644301.5 10411816.4 4886175.9 3709515.6 4570038.3 4488951.2 6676750.3 6801172.4 3935000.2 4394691.6 4665255.3 8121866.6 4775471.8 4149187.1 276652171.4 4289603 3412246.8 3341534 4163111.1 3253954.4 3270105.6 8083374.4 8500803.6 12354630 13692832.8 138.055_45.4 C00108;C00568;C01004;C14394;C15533;C19486;C19597 Anthranilate;Anthranilic acid;o-Aminobenzoic acid;Vitamin L1;2-Aminobenzoate;4-Aminobenzoate;ABEE;4-Aminobenzoic acid;p-Aminobenzoate;N-Methylnicotinate;Trigonelline;Trigenelline;1-Methylpyridinio-3-carboxylate;Betaine nicotinate;Caffearin;Gynesine;4-Nitrotoluene;1-Methyl-4-nitrobenzene;4-Fluoro-L-threonine;3-Nitrotoluene;2-Nitrotoluene M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=RWZYAGGXGHYGMB-UHFFFAOYSA-N;InChIKey=ALYNCZNDIQEVRV-UHFFFAOYSA-N;InChIKey=WWNNZCOKKKDOPX-UHFFFAOYSA-N;NA;NA;NA;NA 138.055 45.4 3;3;3;3;3;3;3 138.0663_104.3 5904630.6 1747537.7 3819369.2 5387062 4380067.1 4027161.3 5712543.7 4787369.4 4474186 3867472 5173730.5 6051642.5 4498644.8 4252496.2 4636081.9 4972383.8 4268473.9 4528068.5 4321165.9 4776699.9 4803687.8 3745349.5 3680585.6 3075628 4893056.6 4369087 1606098.5 3488104 2407802.4 2229023.8 5419108.3 4533098.4 4487216.5 5581261.2 5716453.7 5600545.6 5637488 4684694.2 3280003.4 2432691 2266814.1 4469690.3 6070394.1 5918014.6 2882004.3 4647666.5 4662951.8 3430535.7 3258380.5 5901029.8 1929640.3 4210492.7 3861437.2 5340960 5208961.4 3728142 5474920.7 4759450.6 4852764.9 1730835.8 2721372.6 3063962.9 8514971.3 5793866.1 4717856.1 3439381.9 2525681.3 5124343.1 4877661.5 5120296 5840493.9 4019927.3 3385466.8 5581953.8 4903864 5909336.1 5851199.3 4405866.4 4125498.4 3125631.1 2873538.5 3252803 3213728.1 3571189.3 3421080.4 5250427.1 3421003.6 3933973.7 4685407.3 5131186.4 4899136.9 5015087.1 5938532.2 3820112.2 3193668.8 3041534.4 3559024.8 3391224.2 2909227.2 4068928 1962868.4 2718555.7 3419249.3 4073774.2 2732863.7 3025898.3 2795136.7 3201711.1 3274453.4 3104052.3 4179538.2 5709632.7 4179763.7 4974691.6 3283624 4728130.9 3221976.7 3456602.4 5600484.4 6007912 4088571.3 4831765.5 4779799.3 4341055.3 3286446.5 4771517.9 3485938.3 4434560.6 4484021.1 5993998.1 5955543.9 5471970.6 3616766.7 4250646.8 6051526.4 6427597.7 5017626.8 2250316.1 3053301 4704972.1 4821878.1 3934052.5 5333801.3 5748028.8 3249819.4 6741140.2 3284781.8 4814448.5 6527401.5 2688806.9 4434359.6 5540349.1 3952101.3 5336394.9 2520675.1 5935998.1 6078984.6 4915437.9 5265724.8 2414541.5 3090796.1 3573456.4 3306725.7 5887385.9 4502009.2 3420943 4321471.3 3604713 5265627.3 4622692.5 5647760.9 4518672.9 5537351.9 6598325.7 3889032 3596210 5235100.9 5399911.9 3538522.8 5759339.5 4243170.4 2569181.6 7198291.7 5630630.8 3624057.5 4048077.1 4118476.6 2876270.8 5550202.8 6354195.7 3390068.6 4484517.6 3291254.2 5970452.2 3362518.2 4726377.9 3042663.7 4295109 3416421.8 3421626.5 3304815.3 3372589.8 3731757.8 3878855 4240716.1 3331351.1 5824553 3809449.3 2133217.9 2754396.2 4875561.1 4925230.8 4126227.9 2524910.7 5288027.8 3035949 4981684.7 4688122.3 4989915.4 6799033 2603317.8 6198890.5 4842168 3283068.1 3243230.3 4009553 3821043.6 3500864.7 3216701.5 6631314.6 4628310.2 4475323.5 4832281.1 4700532.4 4577055 4297437.5 3908001.6 5296668.6 5852816.7 6404365.5 5482048.2 6006889.8 6114254.2 1725608.9 5727681.4 4569376.5 5402087.3 138.0663_104.3 C07054 Isoniazid M+H Unique InChIKey=QRXWMOHMRWLFEY-UHFFFAOYSA-N 138.0663 104.3 3 138.0744_52.1 3272732.9 0 0 0 1909903.1 4489177 8055108.2 6018965.8 5116148.1 6382825 1162557.5 3646808.2 1433045.9 1574995.2 8872502.5 427491.1 732354.2 1347507 0 6395698.2 359310 3836579 6470546.4 0 3605845.9 951941.1 0 345375.1 1731272.4 1662132.1 1036625.2 6469314.3 1512962.5 0 4167889 1955465.4 1126413.1 6752722.7 3692693.6 840024.5 4508957.6 3999646.8 5746267.8 2897153.1 5430736.5 4684522.5 86483 3909062 225923.9 1349734.4 3827427.3 5191304.3 3095766 1897094.6 2204005.3 2997048.7 2274934.5 2223157.5 5682114.9 1023707.2 1127569.6 6083171 5199493.6 2301194.9 1094505.8 7631447.7 3616754.3 3943894.2 3416773 3919190.1 1874497.8 6498071.5 1618363.8 1239776.7 359810.9 792599.8 2325964.2 932587.2 0 1275150.4 507102.7 6860503.2 3760989 14859176.9 2932198.5 4867217.6 2280961 77553.9 832282.7 1376636.1 365572.4 332297.7 0 1342992.4 5611136.4 607433.4 1729809.9 961644.9 381905.7 1053924 0 710247.4 3219737.1 1782964.9 1499171.5 4167117 11419637 985419.2 852587.9 1733623.5 1136429.9 326523 1143866.9 611522.8 485788.5 5001005.4 2270686.1 1881115.9 2145912.8 3306697.9 5977666.5 2920199.5 383995.3 693937.1 2061523.6 2447335.6 0 957772.3 1494748.3 3002388.3 3391515 4619152.6 2451671.1 1229276.9 2968769.9 4322780.8 4953987.1 175670.5 3729287.9 400452.6 3475228.4 2860995.1 4129504.5 1338907.7 1258096.5 6751412.6 1854980.6 5126694.3 4601887.8 1870779.7 1461834.8 1422239 1117472.8 1731337.9 8438381.3 2286717.2 4079941.9 1464290.1 1073581.5 2072798.5 4890853.2 2332033.2 1106104.7 2266554.1 2645910.1 7684404.4 3588627.5 4524342.1 14445260.7 5118441.8 2207564.2 5153957.1 1896166.2 1121431.2 1363443.1 1019486.4 1198283.7 2293342.7 1142422.7 4767907.8 13553830.6 3381744.2 5314497.1 848357.2 3632387 1388103.6 1836194.3 1288807.9 925923.5 2126525 2120159.9 1073080.1 1210027.6 4718596.8 1918853.4 2731075.6 1939112.1 1997387.3 863195.6 1093752.4 1650858.5 1510004.3 2627432.9 3026814.2 2236238.7 8229659.3 14805807 1700272.7 2115311.5 2746600.2 2379211.3 1650184.8 1490838.2 1491368 4240699.3 1357776.4 1555933 1321818.5 2306034.9 2430772.1 1152653.6 9611499.7 1137386.1 1310951.7 1692494.8 10710312.6 2398015.1 1967438.5 3562041.8 8478260.4 1780731.6 4749717.7 3768702.1 1903092.4 0 975792.5 1807063.5 3402008.5 1408390.6 1749563.4 2584686.6 2002459.8 1136557.8 1089900 1163217.8 947872.9 1816217.5 138.0744_52.1 C10435;C10480;C10493;C12343;C14104;C16896;C17840;C20465 Carpacin;Myristicin;Sarisan;Isoshinanolone;cis-12-Dihydroxy-12-dihydro-7-hydroxymethylnaphthalene;Nakitriol;Dehydrozingerone;Coumaryl acetate M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H Multiple NA;InChIKey=BNWJOHGLIBDBOB-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA 138.0744 52.1 4;4;4;4;4;4;4;4 138.0915_16.7 2846356.6 1233652.1 1977835.7 2457036.7 271702.3 294800.9 365175.3 520177.5 1155420.4 2979466.4 272680 572069.6 233313.1 278135.7 226671.3 268326.8 266628.6 274708.9 293611.8 1049756.8 254358.2 293772.7 339327 246801.2 332736.2 2008892.6 1300451.9 774116.8 783715.1 262512.7 240092.4 1079592.2 282930.2 264237 301507 271890.9 290348.1 395091.8 551571.6 261149 243462 266708.8 320973.2 262453.7 251215.6 314388 701536.1 317010.7 1603793.4 1564441.7 1512025.7 1850621.5 1348720.2 1117954.9 1533516.6 69629.3 24556.7 1281245.8 49951.5 891779.8 400726.2 12814.2 37961.9 1041012.2 617964.9 101595.4 443425.8 45818.3 882991.5 102026.8 1255235 100941.6 1223716.1 191825.7 1242588.9 1917041.8 93754 1466365.5 141676.5 82453.3 2511678.6 512969.7 141153.6 88778.5 866447.4 850967.3 356162.5 106431.8 1057912 134991.1 127514.5 2547338.8 477190.7 35941.1 63233.5 134533.7 546309 1704409.5 1333764 1782771.1 1933762.8 1573863 1950248.4 274223.7 1710317.3 534763.8 138213.6 1189785.5 210831.5 98591.6 1115403.7 1081782.6 2713465.1 1380623.1 160780 1378672.9 503861.5 151875.1 1490787.2 203937.1 118591.8 178160.8 179886.3 1703194.5 104222.1 487542.6 346383 217698.4 113159.9 146458.3 209498.6 188083.7 143390 1265691.6 121921.1 156088.6 167499.4 1806374.7 138162.2 273589.2 558219.9 493997.3 122349.9 732238.5 136701.4 513648.9 518942.9 1017647.4 2356780.5 164548.8 1242223.6 1894090.4 148347.7 501863.8 122716.7 443275.8 146799.2 120024.6 177814.2 162113.3 155058.1 152057.3 171950 363118.4 874129.9 163904.9 165699.3 85877.1 1025330.7 117291 150199.5 1922329.1 104621.5 2012803.8 1684025.9 1390381.5 852692.7 1587874.7 240769.1 845929.5 911499.3 132716 198624 1314799.5 123058 192393.1 1400555.2 1946554.5 141736.8 1759729.1 467042.9 110784.7 147123.5 1618702 466862.5 134874 606114.7 1401913.3 2674835.4 1789885.7 1779644.2 1043670 277327.1 73123.1 6363.3 91014.2 447731.1 72686.6 63650.6 26046.1 1924666.5 893465.4 939399.4 807266.7 125127 111009.5 80693.7 1821058 410827.9 64600.4 102876 481808.9 1999439.3 1718859.7 52503.4 100976 731373.7 210662.9 81149.3 608810.4 1171534.5 64069.9 885973.2 645759 45789.6 1457127.5 1197583.7 98914.7 652619 85620 1277320.1 479752.1 187357.4 1827424.7 1948074.7 1798271.3 2199406.6 138.0915_16.7 C00483;C01183;C02735;C03473;C16570;C18396;C19216;C19376 Tyramine;2-(p-Hydroxyphenyl)ethylamine;NN-Dimethylaniline N-oxide;Phenylethanolamine;2-Amino-1-phenylethanol;1-(p-Hydroxyphenyl)ethylamine;4-Hydroxy-26-dimethylaniline;35-Dimethyl-4-aminophenol;Methyridine;para-Cresidine;p-Cresidine;meta-Cresidine;m-Cresidine;4-Methoxy-2-methyl-benzenamine M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=DZGWFCGJZKJUFP-UHFFFAOYSA-N;InChIKey=LKQUDAOAMBKKQW-UHFFFAOYSA-N;InChIKey=ULSIYEODSMZIPX-UHFFFAOYSA-N;NA;InChIKey=GCWYXRHXGLFVFE-UHFFFAOYSA-N;NA;NA;NA 138.0915 16.7 3;3;3;3;3;3;3;3 138.5108_99.3 665877.4 1142694 864370.7 1103555.3 2170846.4 1414958.5 1721333.3 0 0 0 4352650.7 2877770 0 1844737.7 696298 1261334.4 620896.1 1003653.3 1068527.9 1560035.8 281379.9 0 259552.9 627826.5 0 1143878.5 1003386.2 2289931.5 298952.7 2049337.7 1897163.2 0 2883501.2 1806957.8 235752.3 211550.9 587171.6 2745371.3 338304.1 0 0 1053087.8 279257 0 771199.5 820107.5 690438 2315443.2 843509.5 914538.7 1573340 2069939.2 1710434.3 5628213.2 589088.2 467867.9 757806.8 750475.3 468258.6 885583.3 584212.3 720280 2353012.9 1382532.6 893245.1 604105.6 927378.3 1156064 1049766.1 1228252.4 512513.3 1635496.3 549342.2 412917 2055377.1 1674773.4 418356.5 1571286.2 733820.7 623119.1 498925.2 771974.1 789734.7 1411375.2 933646.1 1353040.7 1019866.9 756668.5 1238987.4 0 455129.6 700570.6 2394628.3 743899 2844303.7 2340004.9 1151926.4 1670836.1 1484007.4 2143150.8 1933341.1 1363958.9 1164014.7 1575223.8 791413.4 1495005.6 373616 4320950.1 305946.7 1488500.9 1442751.3 2514391.6 1404439.8 1032544.6 846023.8 0 2975287.9 1644798.2 676768.9 0 193746.2 961738.8 426487.2 1568446.2 827012.2 372440.5 2709189.3 1360303.7 977007.4 379997.7 432550.3 1613944.9 1934041.9 1250156.5 0 1740085.1 394428.2 162934.1 674027.3 435767.4 1521537.6 401250.4 825969.1 0 499141.5 796581.6 1453143.1 1377079.9 3476932.7 2170901 1258340.6 2836558.4 1119505.8 612007.5 973220.2 637521.2 2036711.8 0 621258.8 819765.7 876476.5 915325.9 1044626 1554577.2 4781058.4 925591.6 0 852993.7 993411 896427.3 691779.7 998588.6 740179.9 5266388.9 1059558.5 856972.3 910255.2 835952.6 995899.9 924367 902824.1 977123.8 752593.7 875104.4 836639.2 841934.3 933531.7 804681 1016506.4 764268.9 911679.2 930863.1 905082.4 909556.8 806371.3 947363.9 1531982.7 990950.6 2119096.4 3065894.5 1884557.4 1815553.6 636157.4 388401.4 825629.2 872341.5 3274973.2 633494.1 755585.6 2669105.8 789878.6 791168.7 0 512460.2 796096.5 844831.1 3565699.3 931138.2 543801.7 766654.5 747778.8 1420868.3 3717646.7 2344264.5 889661.3 779397.5 1269290.1 755654.8 780127.2 1456534.9 869978.3 469032.8 672790.1 817665.2 297087 597024 616783.4 1167567.4 1889489.5 1485546.9 0 454439.5 557284.5 1184740.7 1836830.1 1512096 885253.6 138.5108_99.3 C17382 Ferrous lactate M+ACN+2H Unique NA 138.5108 99.3 4 138.5814_124.6 6444551.1 5158152 4114091.2 3553690.8 5050100.5 3260363.5 4495358.6 3067344.7 4769052.7 3192862.7 31368890.6 2591160.9 3516374.8 3772273.6 3238995 2742137.4 4304242.3 3092858.3 29887856.2 4772171.2 3580453.5 4962977.6 3343114.2 21239497 5027450.1 4814420.8 4187469.1 12405409.8 10354845.8 42925840.1 5180927.3 5779010.3 13674595.8 2222001.4 4983616.2 19020197.6 10713450 2737437.9 4217445 2787889.1 2546630.3 2958083.7 3361448.6 3702812.4 5889800.1 8990242.8 4604141.3 5450935.7 2346395.5 2567064.1 7345208.5 8042104.6 8506966.6 8259734.6 4505718.5 4464370.1 4243662.9 4862339.2 4555707.4 4792403.9 7633955.9 57205191.1 9644806.1 6130279.5 8708048.4 5169857.3 8048752.1 5599056.8 10455490.5 10020165.8 30519894.3 4869451 7143007.9 4563428.6 5397472.6 5892321.4 4568773.9 7855816 6710085.8 4984769.5 16300612.8 8151860.4 8817661.1 4683699.8 5288425.8 6408117.6 4363205.9 4648366.1 4419654.3 1946780.1 5791136.9 13655618.5 2772458.3 4954524.4 3590203.2 5030349.5 3960770.6 2900542.6 2786467.3 6636704.9 6523399 3249005.5 2674959.1 7055527.6 6183647.1 4142528 4685540 6572920.6 2621857.9 10018096.5 5520467.9 3846762.2 7886501 3218058 44617889.8 1127837.5 19277352.9 19368694.9 3555591.2 2668247.9 1115396.8 23430089.8 1315342.2 2240909.6 3281922.3 3480238.9 5117389.7 1373096.1 23069923.1 8073557.9 4162510.7 26262913.1 5472870.3 3729234.2 2698344.8 15942647.7 6167000.5 9462086.6 2640907.6 5570649.9 2876292.3 3831657.1 6803606.2 2154595.6 8415327.5 5200539.1 3371841.8 4350190.4 11702792.6 5275214.4 4105495.6 0 3357932.8 14709277.7 6037662.1 1046905.2 1022013.3 4705851.6 918796.8 4273838.5 3743763 5438372.4 14038942.9 1273939.4 8895559.4 6657328.3 7233260.5 3720897.3 37368868.8 3077894.7 3141205.7 3713235.3 4142339.5 6466233.7 481430 17840792.3 34017619.9 14028505.9 6273871.1 12651270.3 28117393.8 3146277.1 4043412.1 2910249.2 6342091.5 3200293.5 4137721.6 4533359.1 8186346.2 4731079.6 4791715 3841916.5 3423275 8212674.4 3598259 3941488 1365327.2 1252976.4 6451776 5986736.6 3935978.9 3295778.5 6547693 3856007.4 8438987.7 7758599.3 7268500.8 8200672 6246366.5 22052350.2 6233873 6380630.6 6969155.5 8436371.3 6934404 6671126.9 6869713.1 6525563.7 3502326.3 7021953.4 6160805.1 7522416.6 5224837.7 4899403.4 6060276.1 7059546.2 55733775.9 5798184.4 3255512 5849657.8 5336029.7 5092172 4632565.2 3459677.7 0 2733468.6 4120869.4 6877110.9 23438255 4810730.9 2549979.9 2626258 4166292.4 1929702.4 2223875.9 3028042.4 3959552.3 138.5814_124.6 C12025 26-Diamino-7-hydroxy-azelaic acid M+ACN+2H Unique NA 138.5814 124.6 4 138.8766_55.6 929508.7 0 0 0 0 0 0 0 0 0 0 1650560.8 755543.1 0 0 734267.7 0 0 0 0 0 0 1030831.8 1544427.3 743048.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 950631.8 0 0 0 0 0 0 0 0 0 0 0 0 839101.7 732005.4 0 0 0 0 0 0 0 0 0 0 0 606148.8 0 0 0 1081614.5 0 0 0 0 1185878.3 0 638536.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1115497.9 0 1022929.3 0 0 0 0 840266.4 0 1006614.4 656307.5 0 1151753.3 852326.3 640458.4 0 0 0 0 0 0 835788.4 0 0 966539 0 658812.7 0 0 0 0 0 0 0 677798.4 1412615.9 922217.1 0 0 0 0 0 0 0 1143857.7 600727.5 0 0 0 1022037.7 0 0 563977.7 1218060.5 645110 0 903686.7 0 0 0 1057235.6 0 0 0 697298.2 1190589.5 0 0 0 0 1176858.8 1188250 0 0 0 0 0 0 0 0 0 0 0 0 0 977833.4 0 832950.5 0 0 0 0 0 0 0 0 0 823271.2 0 0 0 1031231.7 0 953791.4 0 0 0 0 0 0 978197.2 0 0 0 0 0 0 0 893249.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.8766_55.6 - - - - - 138.8766 55.6 4 138.8997_84.5 0 562711.4 0 0 0 0 810587.7 0 512925.3 0 1754564.5 0 0 0 511095.6 0 0 653886.3 0 658299.6 540606.1 0 397329.2 0 0 0 601155.5 0 0 683270 0 585872.2 0 0 0 0 0 0 631421.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 542310.6 746904.3 0 0 0 0 0 0 0 0 1536169.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 908431.5 0 0 0 0 0 0 0 0 0 0 0 0 0 550782.4 872102.6 0 487195.8 836587.3 0 0 775585 0 0 0 760932.2 0 0 0 0 0 0 372744.3 0 0 0 909940.7 0 234844.7 797401.2 523918.9 0 0 557547.8 827231.9 0 0 0 237789.8 0 0 679752.4 0 508893.5 0 761825.5 0 0 0 0 1024858.7 0 0 1441807.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 774403.6 0 0 0 0 0 0 0 0 959206.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 823646 400742.5 0 0 0 580873 571754.8 0 0 0 624922.4 0 783792.7 896462 920377.9 0 0 0 0 0 916218.7 0 0 0 0 0 837137.5 0 874212.8 0 0 0 601412.6 676772.1 0 0 358988 621494.7 0 0 0 0 0 0 747383.2 0 0 0 0 1979961.9 0 0 0 0 138.8997_84.5 - - - - - 138.8997 84.5 4 138.9063_58.2 392810604.5 233718105 265214050 265997562.8 318500547.2 362481709.8 366613323.8 338656120.4 364522417.4 338579016.5 389608456.4 343093660 343421770.4 348145060.4 356715764.5 344092377.3 334895213.3 353809101.9 363707796.4 354668925.2 354657906.4 361612244.6 339148887.7 374996390.4 369610942.5 277682125.6 275420252.7 323220752.1 394831795.8 393860194.4 355725375.6 359998489.8 364752383.8 325139749.1 418388147.7 343622323.1 358690225.1 362247215.6 343089433.9 334066784 380777892.3 359398648.7 358268643.2 331320852 334323587.6 388426616.2 351855530 311887999 264192926 262990740 223247987.2 267571710.9 314012372.1 317929065 359815480.7 372438767.9 345018505.6 344081676.4 380783011.3 361947719.6 383168897.8 397834390.8 370303610 350085444.4 383390685.1 430748630.4 364040431 348334454.3 395355612.7 399764329.6 365176547.7 338993997.6 334009773.1 367568989.4 290859191.2 300633451.1 359524322.3 369801394.1 345642864.8 369021799.9 356603036.9 381791203.4 458389284.9 330959628.5 343498357.1 322436803.2 332465874.6 338127614.1 345284736.1 305251205.1 369394931 318571407.5 289753198.4 353299644.8 331669050 335393621.8 324342074.9 257188003.6 251301072.3 237744617.8 228477253.1 255579226.3 253511015 365878724.7 349727915.2 339875667.4 369301607.5 329568363.5 353310183.4 395125019.3 390729854.1 360730978.2 382817250 357764189.9 386769874.7 317168327.6 370818016.8 325161703.6 330746845.9 337031473.2 326852273.6 383420218.6 338778726 262413663.7 368523636.8 325098288.7 378868137.3 326167671.8 325145488.3 325384736.5 321681746.7 335405015 377939968.9 369100646.1 310846912.3 346791172.1 332660139.6 449384716.4 336202976.7 329941686.9 346057280.9 325973948.6 330201923.8 301054417.8 387740611.4 433812821.1 354311905.5 348764125.8 302577405.6 249551258.9 349029218.5 183436656.3 326702808.6 322778543.4 339138984.2 356118367.4 319997614.6 313009537.9 289874042.9 369124037 329129871.1 338091953.1 349422065.5 338945029.7 391826093.1 431487733.8 349796363 340338007.7 366459375.2 363381228 346255389 372123975.4 363504900.6 331459167.3 220872688.3 357698935.2 371858645.9 377270469.1 350284105.1 382598639.5 378170501.4 348377013.4 316975453.5 344696061.6 333057603.2 337696743.2 366027067.9 324257499.6 352231712.6 335659534.7 327449835.8 345042219.3 325534565.2 333551704.1 362720999.4 353963632.6 375281259.5 366755983.7 242058391.9 265296195.8 278782249 273340531.4 371706937.7 384903730.6 378924758 380669689.9 383936715.8 378015568.2 361776311.7 354784409.9 366619938.3 373112258 366875874.8 370506708.2 362392643.2 376103004.9 350807727.4 355287432.3 331260648.6 359600479.3 356838336.1 366810245.2 293668734.2 285015124.9 364288703 350005257.6 365176769.2 343194169.2 322187523.8 340163065.2 337390744.6 299887964.8 324068378.2 327338912.5 489470146.7 323878268.5 330436477 343903410.2 339616745.6 335066512.1 339390519.1 343911764.8 329197281.6 263404095.7 256297757 234801376.4 336945525.7 138.9063_58.2 - - - - - 138.9063 58.2 4 138.9801_91.1 437690.9 1065533.1 699827.4 658574.6 906336.2 812897.8 1500926.8 885868.7 928644.1 869202.9 858642.4 1148313.6 814467.7 841171.4 1193885 967404.5 802495.8 955390.4 988119.9 1097257.2 820330.5 1211157.6 765310.8 770450 879495.6 637089 0 547707.1 696733.8 870158.9 655524.2 696700.5 707523.1 745996.3 878772.2 697222.2 1140592.6 710657 1059861.1 881043.4 666288.8 778817.3 716777.1 685914.5 772928.4 759590.1 713344.2 678068.8 706437.8 600177.7 0 0 0 0 0 434211.4 464064.6 598056.2 588605.9 717461.3 1046273.2 0 601180 913230.5 575311.9 633123.5 845097.4 874559.3 671870.3 673098.7 949302.7 820071.8 697006.7 803211.8 0 0 0 1032291.5 516436.2 590694.7 988621.9 982640.2 666287.5 825243.9 627707.1 767070.3 729849.5 912930.7 1084804.4 1161977.3 801105.1 762003.7 1042357.8 966283.4 836369 732447.9 731543.4 0 0 0 0 0 0 0 350284.7 376781 804125.4 715491.9 537200.2 1135459.9 696136 578470.1 721694 1051538.4 909691.5 763039.1 795318.1 808595.8 888615.9 763765.6 701798 1374959.7 788184.7 0 589340.5 1161420.5 677633 842759.1 829827.4 740726 931864.8 850218.8 803169.2 762416.5 773306.3 615404.2 790936.5 1114393.6 743749.6 726675.3 856807.8 857731.6 845803.8 868911.3 859511.3 837668 0 0 0 0 0 576669.5 1141630.3 757576.3 708223.1 773588.8 756948.8 758458.9 850563.6 799184.8 886324.4 0 668655.9 1238686.9 782771.7 745407.8 799765.7 721456.8 788799.1 725562.7 984668.1 807155.9 680949.1 0 617620.3 709261.6 674429.7 794500 835047.2 649885.4 773166.3 817221.4 790350.9 752635.2 1453499.8 756464.1 705534.1 817194.5 750448 607913.9 625368.4 1037283.6 0 746100.8 1028819.6 603915.5 279656.6 0 0 0 0 0 513255.4 924521.1 726043.7 713769.7 0 677738.4 923143.6 762409.3 956029.3 662156.5 972207 771110.4 657753.7 1017683 1328482.7 683464.4 728323.4 765941 1008956.4 962198.9 0 0 0 888858.9 0 680179.6 574730.1 658138.2 706248 756697.7 815700.9 672117.1 722671.2 877678.2 814005 0 0 834175.6 597530.7 678181.3 668055.6 507556.6 520579 0 0 138.9801_91.1 C11142 Dimethyl sulfone;Sulfonylbismethane M+2Na-H Unique InChIKey=HHVIBTZHLRERCL-UHFFFAOYSA-N 138.9801 91.1 4 138.988_291.9 1663510.7 3519800.9 3158336.4 3185025.3 2729983.7 2077414.3 2642987.5 2266087 2007811.6 2290416.3 2149264.6 2330639.5 2344074.9 2261415.8 1861162.3 1629584.7 2156092.6 2105025.3 1858253.9 2228256.3 1988913.5 1893510.3 2001209.5 1761785.4 1837503.3 2968184.2 3232110 1711355.8 1720246.6 1623654.9 2101443.3 1889030.7 1964299.6 2109104.8 2111338.7 1817587.6 1562051.2 1840227.8 2313492.9 1576567.8 1795834.1 2069853.1 1751395.8 1901206.6 2033653.7 2225209.5 2815631.5 2367998.3 2556958.9 2446408 2741860.1 2045667 3040924.9 2685447.9 1562244.7 2574486.8 2109052.1 1886354.6 1733665.9 1591834.9 1393881.7 1899995.1 2130579.9 2003092.4 1521112.4 2082078.2 1832119.7 1412870.3 1569314.4 1626381.3 1501038.8 2455414.6 2692895.3 1841534.1 2302607.8 2285178.4 2568689.8 2310078.3 2445268.7 2047710.9 2539434.1 1983540.8 2545776.9 2539173.8 2201086.6 1881815.3 2573107.8 1809397.9 2558343.7 2393163.4 1954298.5 2358536.5 2431105.5 2640457.5 2039185.7 1779600.8 2503743.1 3559457.3 2931154.7 2059323.5 2546167.4 2782872.8 1995438.6 1148303 2813705.4 3706984.2 2595388.6 2051230.5 1946495.1 1888923.3 1795183.7 2341792.4 1740991.6 2661786 2293952.2 1491877.8 2534521.7 2417319.1 2367709.3 1982701.8 1480368.9 2104323.2 2183909 2333910 2079600.5 2198867.6 2335092 2496560 2722007.1 2253980.8 2739610.2 2929862.1 2502714.5 2456497.6 1885256 2057212.9 1575454.4 1913129.5 1551703.9 2556719.8 1795419.4 2470502.2 2689434.1 2615572.6 2571703.2 2444421.1 1606552.9 2152095.3 2660168 2649481.8 2785874.9 2970678.6 2541938.4 2126825.7 1599170.3 2570283.6 2296315 2590771.7 1883065.5 2116950.6 2506627.4 2470230.5 2017426.1 2699730.6 2467241.6 1981477.1 2576448.7 2582168.9 2414343.3 2394147.4 2334843.5 2099438.8 2321142.2 1512873.2 3182778.5 2432967.6 2451974.5 1842312.1 1453177.3 1739333.4 2605280.9 1736114.2 2773440.3 1631617.8 1902444.8 2980696.9 1732397.2 2799212.1 2436542.4 1982318.2 2395863.2 2311815.6 2702668.9 2016219.1 1981096.5 1816694.8 1486446.1 1989284.9 2105317.8 1384164.4 2109805.2 2473618.4 2745367 2162891 2354370.6 2326614.3 2699344 1835260.5 2809670.5 2411278.9 2384328.5 2663054.6 2181538.9 2322929.1 1620749.4 2332307.3 1704794.7 1512900.1 2678835.4 3092666 3093236.5 2165838.2 2444367.9 2682796.4 2965383.6 2889515.6 1920092.2 1706679 2010575.5 1179603.2 2045240.1 2096597.9 2292591.3 1592773.6 2604568.6 2255193.8 1895488.7 2243933.6 1846430.6 2129772.7 1715562.2 2266482.5 2448082.8 2176524.4 2167542.1 2183585.9 2217316 138.988_291.9 C03920 2-(Methylthio)ethanesulfonate;Methylcoenzyme M;Methyl-CoM M+H-H2O Unique NA 138.988 291.9 4 138.9954_280.7 9615347.5 17863249.8 3693553.5 1011350.7 6203348 11767226.2 4094081.6 4110167.1 21105600.8 4454800.1 18085202.3 3277201.5 11488790.5 2293687.8 18790883.2 2961815.8 1084604 2222196.5 7609572 2932897.7 2446651.1 6320686.6 2833281.5 3420348.6 14600641.2 987564.4 1252085.8 8482824.5 5739818.1 1721478.2 1831606.2 1852541.1 1779835.1 1857993.1 29893273.4 2068957.2 3230109.2 2113160.4 1496010.5 4000871.8 2315180.2 4931513.5 5369882.3 5425112.2 2289296.8 2027977 1967009.8 1911771.2 862155.1 1820994.6 1026533.9 3152058 12659591.4 2920978.7 826179.3 1240584 1354284.4 5294173.7 1782610.3 16239150.4 6803808.7 1558612.5 11714350.4 8482928.5 14651255 20605571.3 1463760.5 27356639.1 4742778.2 1368420.4 8845694.5 6947401.3 4958841.6 15837600.3 15325873.4 8573203.8 205537.8 1122809.3 1534557.5 1180955 2413048.7 4605526.5 2810783.3 35569.5 832420.2 9751301 1111534.8 701089.1 566213.5 1418248.6 1010377.7 4108708 9276229.5 1047060.5 736474.6 1797759 10714082.3 0 599891.2 899555.2 0 1418532.2 2187881.4 10137097.7 4732924.1 849552.8 6673315.2 1501326.3 4641289.8 3562771.6 14035768.1 4988915.3 20071952.6 4994116.9 4970905.4 1720225.3 4878204.5 1898355.9 2822428.7 1317844 1626497.8 2687015.8 18089592.2 792120.9 308560.7 5025832.3 6918204.5 1966269.1 1141753.1 3965817.3 1201484.2 1918648.4 1691155 3244550.9 1103978.5 589120.2 1998013 9748246.8 16178318.7 1580029.4 11469542 159091.1 700340.3 1003989.9 1542027.4 13249407.9 25589096.2 8481333.7 192249.9 1772291.8 19182995.3 535092 4570902.3 1578949 13623803.6 871427.8 8089175.5 1799031.8 27371197.8 9276813.8 1622473.1 1704985.7 2542578.4 533879.3 1225011.4 9608933.5 6901578.7 955143.9 1213018.7 3766553.4 1005248 14518113.8 5385007.2 16628800.9 973363.2 1089667.4 1984096.8 10548670.2 1649207.1 835608 1680681.6 1271710.7 1695953.4 3318956.3 1295585.2 1533979.4 9178399.2 13487526.6 7260505.5 3563304.2 1372009 1417174.5 1309641 1128231.4 1549204.8 9467080.8 2892296.6 15153922.7 1902182.3 23342209.8 2850565.9 2248777.2 2644361.3 6704514.7 2591487.2 2834042.8 6094342.7 5990472.3 3919320.2 3254451.5 3263444.6 2748946.7 36856854.1 4199897.8 3692978.2 7080197.2 5641305.1 3682892.5 2606901.9 2163489.4 2465790.5 3168599.9 3405167.2 2130785.8 2345628.6 2156647.7 2295690.2 2930313.4 2593623.6 2609969 5044772.4 2649738.7 2865145.4 9796234.2 8749572.8 3286918.1 3795258.6 2636878 3152716.3 3540673.8 2966002.4 7340161.1 2913356.7 2698978.6 0 2318199.1 2245496.6 138.9954_280.7 C02357;C02370;C02734 2-Chlorobenzoate;2-Chlorobenzoic acid;o-Chlorobenzoic acid;4-Chlorobenzoate;4-Chlorobenzoic acid;Phenolic phosphate;Phenylphosphate M+H-H2O;M+H-H2O;M+H-2H2O Multiple NA;NA;NA 138.9954 280.7 4;4;4 139.0076_283 2127753 2319062.7 1526945.5 2668478.4 1719425.2 2036918.7 2283476.3 1788193.1 1985722.2 1616675.8 1647691.7 2358122.2 2230217.7 1972989.3 1182453 2038191.5 1704971.5 2631673.4 1399674.6 1611329.5 1653403.9 1561270.3 1221587.5 1972715.1 979989.5 2259684 0 1420470.8 2343968.1 1930693.3 1661160.4 1535388.3 1667165.9 2648104.5 1266225.3 2546447.1 2531781.9 2542642.3 2056010.6 2296301.7 1877943.7 2419850.9 2238329.3 2681586.5 2172174.9 2560724.6 2520806.7 2560533.7 2574193 2806889 2356472.1 2742957 1723079.8 2530460.9 2328713.4 1975882.4 2816358.6 2542187.6 1330194.8 2224574.3 1883191.3 1508400.5 2304303.7 1962109.3 2213566.9 2326970.7 1626381.8 1662606.2 2176234.5 1845832 1262066.4 1924991.3 2175419.1 2654189.9 1449474.2 1786012.2 2407918.8 2847666.7 2424709 1875378.4 1348621.9 2422299.2 1950083.2 1896563.2 2326903.6 3070918.7 2045389.5 2858800.3 1432126.4 2313113.8 1969745.4 1965186.2 2430809.4 2339517.5 1892404.2 2239302.9 1627519.8 2617891.3 2634238.2 1845396.7 2590815.7 3321546.5 2748044.8 1797048.4 2385234.7 2936525.1 2774302.1 2359222.2 2290031.5 1830851.2 1927976.9 1569116 2054387.5 2171771.1 1570083.5 2569320.3 1845230.5 2542119.2 1647926.5 1675779.8 2326020.7 1543657 2070029.2 2367879.3 2194213.4 2192281.3 2569044.8 2110481.1 2496358.8 1570860.8 1938474.2 1324927.7 2236337.6 1583577.4 1557070.2 1513810.7 1646464.4 2051226.8 1966959.2 2050411.2 2374203.1 1636106.9 1610574 2483352.7 1166518.5 2029055.3 1414668.9 1547450.1 2102440.3 1388169.8 1651812.1 2098701.2 2552505.9 2342216.8 2186599.5 761040 2563355.2 1759790.5 1952447.3 2051577.6 2059938.3 2218394.8 1657140.6 2615967.6 1245425.5 1971089.6 2327078.8 1826044.1 2176155.8 2299249 1947436.8 1324265.9 2205085.9 3216705.2 1860786.7 2756714.6 1854999 2048961.2 2726324.8 1794604 2963438.1 1678943.8 2388385.6 2768267.6 1951072.6 1855050.8 1748711.9 1793868.5 2333719.9 1953169.2 1611427.4 2258302.9 2800694.7 1883626.8 2324590.2 2245755.5 2341345.1 1692574.9 2431495.7 2112141.7 2517568.6 1324197.3 2165287 1560668.8 2563104.9 2089962.9 2463186.7 2373485.4 2011323 2348862.6 1705927.1 2606797 1449859.2 1533838.1 0 2149503.7 2278020.7 1071156 2103248.5 2642682 2531670 1738968 2747788.8 2173424.9 1149690.4 2115262.4 1368894.8 1747794.9 2217089.1 2153451.9 2352054.6 2012014.4 3012025.5 1617327.7 1618259.1 2259473.7 2767437.5 1446508.6 2045229.6 1117502.3 2125614 2360571.5 1982343.9 2076559.6 2717643.3 2295357.5 1880576.4 139.0076_283 C19166;C19675 Benzotrichloride;(R)-23-Dihydroxypropane-1-sulfonate M+2ACN+2H;M+H-H2O Multiple NA;NA 139.0076 283 4;4 139.0179_112.6 1161338062 725073333.7 3390187913 2256726763 1926144060 1673505485 1481723409 2030482149 1572621571 1565295888 1746802623 1758255235 1715805892 1654178486 1549042881 1760816654 1583547136 1733055584 1766196491 1490537409 1715857029 1620952724 1637858716 1687451278 1566648108 3088527229 3354162334 1435034672 1759113834 1500328097 1589206759 1718804582 1646155204 1682326085 1650788744 1847536813 1823087879 1630259418 1727406966 1125778147 1506404212 1396012460 1422852927 1520774336 1733335062 1648637804 1094917891 965901553.8 2366930107 2526934923 3592783382 2790857745 1181511773 2108223630 1543576681 1510053844 1575681813 1610583285 1546398321 1472044694 1545089106 1457196522 1378774325 1612729835 1506905070 1599275050 1511138082 1505398034 1514106090 1568932093 1566759803 1674092206 1749042195 1597840065 3092115694 3271405294 1173510519 1568675671 1466343581 1598971133 1496427724 1472434383 1690648315 1737293421 1625515652 1557710773 1702725170 1530629193 1470866992 1558131121 1552889007 1539760384 1569931186 1617744684 1616047973 1754892626 1656934598 3413472689 3606347426 3269478264 3616862860 3071260203 3475558152 1924481609 1979095495 2133593132 1784346065 1708955448 1484524125 1459249926 1518423202 1518963059 1517102248 1484278568 1480967016 1534791174 1510401819 1539057406 1506809164 1509718273 1541252897 1495176200 1378589686 2457210849 1459913330 1487003056 1621200915 1483379416 1448742868 1554959449 1463831300 1577698029 1563194619 1537522934 1586936414 1552286030 1589144087 1692824394 1619751313 1589215566 1527373849 1585835276 1538367868 1570114759 1525463317 1479170345 1977146983 2921234490 3890636835 3138303054 3953554468 1847444305 1672699542 1556067865 1542510988 1462095303 1358115611 1732895208 1579229381 1502451859 1421782244 1393077307 1823268949 1594878597 1442350932 1573794863 1537825538 1697133268 1699979186 1515545131 1693847999 1570977709 1639286855 4027095320 2103288287 1458233653 1626777487 1569206641 1777943322 1501999101 1631744482 1698771150 1481014391 1638173127 1613248429 1703460611 1597828986 1642012734 1607510900 1434035176 1689659916 1747354661 1752744422 1720198677 1533893603 1575707198 2468048526 1319994298 1809596484 2025707557 2893035122 2052043555 1465225576 1450744472 1556866917 1405978208 1439177605 1381217658 1304600558 1389626633 1367614110 1296496314 1303657581 1387241412 1387270260 1448762304 1350660941 1390979678 1491817824 1555129712 1593478673 1552961976 3248896998 4131124642 1752568162 1628615320 1995456863 1716392146 1818919374 1635016125 1739064601 1554739640 1722520026 1643447390 1984792746 1438007982 1657445776 1739070165 1676748474 1691977963 1713324269 1760496792 1904165339 2979361315 2846707559 2597235573 1825866525 139.0179_112.6 C03840;C07643;C07645;C10368;C16553;C16556 Juglone;5-Hydroxy-14-naphthoquinone;4-Hydroxycyclophosphamide;Aldophosphamide;Lawsone;4-Hydroxyifosfamide;Aldoifosfamide M+H-2H2O;M+2H;M+2H;M+H-2H2O;M+2H;M+2H Multiple InChIKey=KQPYUDDGWXQXHS-UHFFFAOYSA-N;InChIKey=RANONBLIHMVXAJ-UHFFFAOYSA-N;InChIKey=QMGUSPDJTPDFSF-UHFFFAOYNA-N;NA;InChIKey=JHUJMHKRHQPBRG-UHFFFAOYSA-N;InChIKey=IPTJZZUYNOWWHM-UHFFFAOYSA-N 139.0179 112.6 4;4;4;4;4;4 139.0179_295.1 932048816.6 1279774992 957278895.2 1004900899 957657560.8 948566754.3 973753862.7 748746074.7 787385075.3 853036585.5 943384108.6 615526783.8 747574103.6 842179768.7 691040391.7 662861140.8 964363795.8 951086599.3 790306045.6 859127585 978172226.7 741105303.8 767056375.5 961912621.3 959747713.2 1261884442 1029041026 975448543.3 967702807.1 965893196.5 896384167 1008663408 1019751437 912769637.6 1017330767 919604681.2 906788285.8 1008887671 906918583.3 924270541.6 736292454.3 851359424.7 851478546.4 877682944 997069114 887739513 752399104.8 776512226.6 1190122741 1190223068 1112954094 1143305595 1160395449 693313595.5 928039888.8 937643302.6 1023091974 965139340.3 928794967.7 982428022.4 582664675.2 942965285.3 928590494.9 708936677.9 898174841.5 935327040.5 940209489.7 958747513.6 940975268.3 936835471.9 1011959588 1009456967 1063376509 982697101.5 751238953 1073820152 1043725003 737915930 1001059733 988454924.7 1028410188 907315498.2 935702841.3 1052548041 1040949676 1005373286 1048239100 541722804 965012085.5 1056811228 1057108710 718002649.2 1018949079 1013641612 962728203.2 1006326813 1040552546 739528884.5 837332493.7 839996743 1182001502 1128139892 874496820.7 1308202948 892582412.8 1182484061 1015588602 933942374.1 889685722.6 883126428.8 718097165.1 581142678.3 882335899.4 733243434.2 885812375.2 929927450.2 924194236.2 682475065.7 928843975.9 939431720.2 906570135.2 921862636 681638243.9 797149169 998427329 947179613.9 953754254 1055971023 1042398134 990525588.5 735631737.7 1040716080 818677282.9 1056927763 1038477892 1023771230 1006360692 761254342.8 978068162.7 974645260 999595504.2 766179225.6 786013396.1 1030695465 785482343.4 988300569.3 973260964.8 932033471.9 1008543099 1070896034 732138482.1 1102319465 957270738.5 1018944951 904177760.2 656859949.9 1013481777 1018961011 1071552184 1025126651 994036006 1038100529 988125051.8 1043809008 1083718033 923774064.5 1020194918 1031787044 1024671852 1042904534 1012112322 1060916946 1020168167 969375878.6 1169216703 1122844597 651277548.5 889371251 938851568.1 891423252.3 889877886 894298696.2 1023018607 681076818 921625843.3 924268958.1 849065192.9 1015898567 867258206 876096305.8 881826663.4 901805225.6 921712883.7 910654446.4 501911477.7 841198563.4 662131406.1 910813923.9 895092131.4 977020517.5 996676344.7 966033372 718725823 570340728.9 925576834.9 712952007.2 906556379.9 957748995.3 939663753.2 722064013.4 629767387.6 886314382.4 946321661.5 911137346.7 924082865.8 875454229.5 935753932.3 705039857.2 913178206.6 899089764.6 897057916.6 922749817.4 961709470.2 1000999950 1018271153 987413387.6 990220269.5 984566263.5 624029271.8 948878608.5 955300003.7 908610874.1 952764823.2 957225190.8 1160341019 1165549543 818479659 1005815035 1114634310 1019144084 805814774.3 1075865726 1070725216 1128961008 1068411948 992787831 1061575741 139.0179_295.1 C03840;C07643;C07645;C10368;C16553;C16556 Juglone;5-Hydroxy-14-naphthoquinone;4-Hydroxycyclophosphamide;Aldophosphamide;Lawsone;4-Hydroxyifosfamide;Aldoifosfamide M+H-2H2O;M+2H;M+2H;M+H-2H2O;M+2H;M+2H Multiple InChIKey=KQPYUDDGWXQXHS-UHFFFAOYSA-N;InChIKey=RANONBLIHMVXAJ-UHFFFAOYSA-N;InChIKey=QMGUSPDJTPDFSF-UHFFFAOYNA-N;NA;InChIKey=JHUJMHKRHQPBRG-UHFFFAOYSA-N;InChIKey=IPTJZZUYNOWWHM-UHFFFAOYSA-N 139.0179 295.1 4;4;4;4;4;4 139.0285_278.7 1348875.1 2611618 1737980.1 1554085.4 1023365 1537050.6 1162590.6 1413271.8 1932389.8 2129778.5 1736071.8 1687312.8 2872634.5 1204700.2 1567684.8 2097922.5 1989430.2 2407071.6 1622539.5 2175058.3 1794399.1 1597050.5 1701843.3 1136489.8 1691084.1 1419962.3 1585893 1632789.7 1030891.8 1482526.9 965477 1564738.1 1523083.1 2617876.3 2462490.1 2425452.5 2906246.3 2155475.1 2471118.6 2421969.1 2626085.6 2401866.7 1254174.7 2614782.4 2442195 1943947.7 2596152 2684031.2 3147938.3 2205833.8 3005360.1 2659393.8 2233295 1478513.9 2073521.4 1804883.4 1302356.2 1958751.9 2265969.3 1150672.4 1649616.5 1924390.5 2435562.3 2197525.6 2418849.9 2654761.1 1602900.5 1117833.3 1305213.9 1316175.5 881489 2087502.7 1513175.8 2142211.9 3278314.9 2729030.1 2939991.3 2447682.2 1910230.3 1677110.8 2637257.8 2635282.5 2188691.6 2377208.2 2019443.4 2301329.3 2183123.3 2178724.8 2417623.1 1722614.2 2092053.2 1969268.2 2078930.1 1054621.6 1822591.3 776299.9 2625389.2 1736409.6 2563722.5 2660353.9 1569451.5 2382747.1 2946212.3 2474502.5 3011619.9 3388166 3048878.2 2517631.8 2296409.7 1848353.8 1411798.4 1960894.6 2418765 1586544.6 2372753.3 1644790.5 1365276.2 1594227.2 2389091.4 1957090.3 1279474.8 1876224.5 1470989.9 1562388.3 1768665.1 2424592.8 2380906.4 2369739.8 1875634.5 1730968 1109461.1 1240590.8 1628136.3 2061636.5 1936717 1574655.1 1277853.3 1377022.2 1555492.5 1859867 1945628.6 1730241.8 1398292.6 1148870.7 2107103.5 997800.6 1680038.1 1839973.9 3289657.4 2178935.5 1298222.7 1166435.1 994365.4 971208.8 1907490.3 1264533.1 1759082.8 2104583.2 2379454.6 1845627.5 1376667.3 1350170.1 2757326.2 739352.6 1952313.3 1725738.2 1217592.8 1562210.9 1800127.1 2946402.4 1798343.3 2652974.9 1156364.8 1699108.3 1261566.4 2414822.6 1860345.2 2843505.3 2109363.6 2433611.3 2341469 2630272.3 2704248.4 3120094.3 2406942.2 2315174.7 2377057.1 2210117.1 2458212.6 2598221.1 2654975 2843146 2007284.8 1673529.9 1840384.1 1996881.9 2004737.1 2452111 1672867.6 2043371.9 2611214 2577816.3 1101691.3 1227587.6 2863940.1 1525479.4 1310487.5 2388567.4 2240254.4 1575260.3 2446767.5 1783406.3 2965851.4 2246809.3 1157463.1 1647309 1924339.5 1877975.8 1835961 2547828.4 1745288.4 1281341.7 1403497.6 2841866.1 2468838.1 1465897 1879783.8 1121924.3 1135095.4 1083670.9 1660781.1 2083057.3 1804082.2 1617987.5 2212461.2 2720886.6 1464017.7 2556047.6 2244076 2240367.2 993421.5 2955745.6 2089013.5 2558417.2 2325966.5 2246043.3 1403755.8 139.0285_278.7 C17718;C18301 Sulfamethoxazole sodium;46-Dichloro-3-methyl-cis-12-dihydroxycyclohexa-35-diene M+2H;M+2ACN+2H Multiple NA;NA 139.0285 278.7 4;4 139.048_287.5 2722285.6 2958863.5 3055096 3446680.4 2376787.7 1936309 2046905.8 2254264.7 2640293.9 1794616 2239436.1 2516846.5 2308778.3 2361282.5 2005904.1 2240683.2 2171663.9 1973063 1749009.4 2533835.5 2236819.6 1782964.8 1971476.2 2069403.1 1843293.8 2934609 3198707.3 1622869.1 1892489.6 1720871.5 1945258.3 1775876.7 2520155.8 1936147.5 1559281.9 1917868.5 1814149.8 1418865.5 989855.8 1685710 1831636.3 2423868.2 1893763.4 2033965.1 2398387.9 2710016.2 2484733.1 2295932.7 2258804.6 2925527.5 2845561.7 1839375.2 2755202.1 2128392.9 1465378.2 2159588.6 1998489.9 2250514.3 1576819 2148125.4 1310393.2 2100128 1892661.5 2402363.1 1433582.7 1800129.2 1595565.3 1658860.6 1596816.9 1760209.5 2244954.8 2758137.3 2907768.5 2229126.2 2434387.4 2335046.5 2643531.6 2228369.1 2023122.8 2809298.6 2464280.7 1593271.1 2060060.3 2659001.1 2904661.3 1672787.4 2528518.3 2501467.4 2105525.1 2922608.9 2289319.9 2507532.5 2762125.7 1040962.9 1844944.6 2911634.1 2375522.2 2147626.3 2296261 2985202.7 2850653.8 2173548.5 3120691 1647572.2 2695770.1 2241760.9 2264395.5 2795040.2 2781533.8 2846942 1397045.9 2564741 2663861.4 2714631.6 1316265.4 2151056.5 2620815.6 1919766.6 1945009.6 2288354.7 1524676.3 2061988.1 2108761.9 2684298.7 2681980.5 1298384.4 1173201.1 2697799.1 2984433.9 2455661.8 2393405.8 2424453 2719985.7 2331566.8 2365206.8 1485965 1811320 2183503 2528467.6 1749256.2 1932046.3 2360668.1 2443830.8 2187025.7 2412657.2 1839919.4 2026394.1 2482934.9 2470324.3 2626329.7 2565185.9 3028658.7 2134524.4 1932992.3 1612645.2 2524273.8 2267226.1 2613065.3 2790528.6 2673120.5 0 3123953.9 1042231.1 2782054.3 2597050 1874978.8 2749663.1 2481499.2 2571729 2332321.1 2440900.9 2765117.3 0 2749810.8 3179213.8 2161557.2 2422024.9 1782236.3 1610103.6 1970203.2 1960201.3 0 1610381.2 2083422.7 1318425.8 2157011.4 2074407.5 2139355.1 2218134.2 2020077.7 2440614.8 1538138.8 2386854.2 1641295.2 1949549.7 1846206 2366784.1 1876233.4 1960504 2141162.8 2482623.7 1420936.6 2753374.6 1856599 2523445.6 1615237.4 2432789.8 2041017.2 2885559.1 2410366.5 2521458.9 2261952.3 1774773.8 2636207.7 2011634.6 2702491.7 1483851.2 3134908.9 1749724.3 2839283.8 2015830.1 2365035.4 2599240.6 1004525.9 2607842.4 1920538.6 2498502.9 2256397.6 2618075.5 2368328.4 2022298.1 1470357.8 2455671.1 2101902.7 2643662.4 2324722.2 1445994.3 1469492.1 2875305.9 2291834.2 2949831.1 2286673.5 1802116.2 2532455.2 1577854.8 2038682.9 2153450.4 139.048_287.5 C00037;C01837;C06808;C19445 Glycine;Aminoacetic acid;Gly;Nitroethane;Acetohydroxamic acid;Methyl carbamate M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple InChIKey=DHMQDGOQFOQNFH-UHFFFAOYSA-N;NA;InChIKey=RRUDCFGSUDOHDG-UHFFFAOYSA-N;NA 139.048 287.5 4;4;4;4 139.0754_108.5 483579.7 1069499.7 1135057.5 1270301 1267236.2 990594.6 1314023.7 658131 1321815.1 1592400.4 1258243.9 1617265.4 442978.3 1629837.8 914214.7 543340.3 959626.8 1470781.9 640475.5 861652.8 831655.8 850481.2 801882.2 769613.5 633336.2 1896986.6 0 821076.1 684238.3 507118.7 1298562.1 694048 1092040.4 1271671.3 465579.6 1196530.8 1073509.8 1058699.2 1016034.8 571208.2 720607.9 924110.9 559601.6 560905.8 1601606 978771.8 1290653.2 965359 767844.6 1312780.5 811974.6 1824321.9 0 1721323.9 426980.3 588973.5 610082.3 1120200.6 731890.7 1144089.1 1309507.2 1032393.9 1285145.3 939695.4 1632556.2 702875.3 1017337.1 1045945 1407655.5 1101394.6 973603.2 657627.2 929790.4 779979.3 2372523.7 0 1036458 734378.9 861782.4 815102.8 850821.7 1527807.9 1179662.3 863455.8 970473.5 983796.7 740684.2 911120.3 712511.7 984147.8 771394.4 703802.4 737369.7 974392.3 0 729394.7 1144870.1 0 1264148.9 0 0 2263657.9 0 1602834.1 1416812.6 644269.9 815858.4 1026840.1 1423351.8 1031383.4 837117 1135112.9 602406.9 1686431.6 901160.8 876223.7 663908.5 679498.6 720841.7 1079643.4 1027837.6 612659.5 986333 0 585571.2 963378.5 970927.7 711361.1 1058720.9 996483.3 991823.8 1039624 763153 1256721.8 478922.3 772307.7 940817.8 586311.7 689575.3 1211399.6 1080089.8 502603.5 1158411.8 709519.6 1122214.3 760866.6 1598575 1366366.1 0 468197.2 2091257.2 420914.2 756826.6 1394739.6 614205.9 1018351.6 748200 1131211.1 1252511 1136924.1 777175.5 883358.2 820751.8 868341.4 928088.6 0 873535.5 777302.1 1050403.9 1314850.2 1053002.5 758705.1 1370549 0 333190.7 927235.2 757086.8 742409 536757.7 1356168.4 929244.3 632778.9 1452339 950992.9 1637926.3 1685832.4 1453812.4 1123684.5 784760.9 921780.8 718634.7 941014.5 875459.8 1258286.2 1087751.1 1584797.2 1528583.9 679380.4 0 0 2202166 1726248.3 1182905 1361572 1556390.2 1192658.3 1196455 1200861.7 856643.3 1095422.5 1630884.9 1265275.1 989071.4 853594.1 0 710986.6 1296156.9 1205730.8 635031.3 896174.7 619798.2 985607.6 1201941.1 738259.9 440334.7 984476 1328309.6 1162432.7 1009670.6 1102826.5 1334530.3 704016.4 594057.3 911158.6 979473 772984.9 400801.9 1278906 670864.6 1037875.4 839022.8 601834.9 943523.3 1090469.5 0 537297.6 598640.1 139.0754_108.5 C03352;C06044;C06728;C07084;C11480;C13638;C20694 3-Methoxybenzyl alcohol;3-Anise alcohol;3-Anisyl alcohol;4-Hydroxyphenylethanol;Tyrosol;3-Ethylcatechol;23-Dihydroxyethylbenzene;3-Ethyl-benzene-12-diol;Styrene-cis-23-dihydrodiol;cis-3-Ethenylcyclohexa-35-diene-12-diol;2-Methyl-6-oxohepta-24-dienal;1-(4-Hydroxyphenyl)ethanol;4-Hydroxy-alpha-methyl-benzenemethanol;4-(1-Hydroxyethyl)phenol;(2E4E6E)-7-Hydroxy-4-methylhepta-246-trienal M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=YCCILVSKPBXVIP-UHFFFAOYSA-N;InChIKey=UUCQGNWZASKXNN-UHFFFAOYSA-N;NA;NA;NA;NA 139.0754 108.5 3;3;3;3;3;3;3 139.0754_173.3 1585020.5 1759348 1631308.5 1354558.3 1207578.3 929442 1309454.6 1470349.1 1715131.6 1282131 1379900.5 375190 1067421.7 1410666.3 693162.8 817437.3 1625946.9 1498766.8 1255747.1 1466112.1 956578.4 974568.9 1167857.3 1344885.8 863701.6 1641016.3 0 1160657.9 953063.4 1646869.1 1050393.1 1458415.2 930321.4 696283.1 1317162.9 747417.6 747067.9 1131587.4 1238366.6 1115125.4 1150667.7 1151786 1105949.5 1153045.9 1152474.9 1102625.7 1236325.9 1198716.1 587719.9 1645383.5 1221305.1 1566092.9 0 208890.3 989171.6 1268203.6 858297.7 1122719 997902.1 1381931.4 1867194.6 1378149.7 1134261.8 1298757.1 1171674.2 1263458.2 1405700.8 1180223.2 743601.2 1599163.2 1168639.1 1196204.2 616747.8 1433003.7 1366473.2 0 790365.5 1439066.3 1532397.6 1282723.8 1260565.9 1453888.8 1108147.1 1086361.1 1208653.4 1197918.4 1144650.2 1363318.3 519268.1 723225.1 1340292.4 1335930.6 1300959 830767.3 0 1319043.2 1050822.7 0 1522313 0 0 1319671.9 0 1479128.5 1216015 738291.6 667202.1 1540318.3 1302275.6 949553.1 875440.1 1724510.9 1462987.1 1268116.2 1025879 1312493.9 1139889.6 986071.5 501891.1 1132634.9 1014848.1 998130.3 1208434.6 0 1192331.3 1131892 1490753.3 868651.3 1414625.4 662925.1 1139443.6 1243393.8 1627118.1 1200026.2 571238.7 1791448.6 1038664 1336400.6 1039474.1 794695.4 1130795.4 942407.4 1027529.1 1445040.4 1002202.2 1029680.2 1779427.3 1515058.2 0 1304636.3 953312.7 1083337.8 1754865.9 975673.4 899053 1038744.1 1509082.7 438286.6 1260664.7 968032.8 1043944.6 1516051.9 1336032.9 1225051.4 756648.4 0 1925735.8 1303704.8 1359383.3 803423.2 1501765.5 771576.8 396949.4 0 1665614.4 768267.8 1106086.2 1617018.8 980232.1 1260425.9 1174362.6 1145523.8 1069546.9 1345438.7 1451940.1 1333594.5 1592966 1212196.5 968401.4 1428222.7 1021323.7 1133394 1229135.5 1454342.4 1322741.4 1158336.7 1099789.1 1209623.4 0 0 1964722.9 572049.6 1420700.3 1219500.6 1515881.8 1102412.3 1035745.8 1478313.6 1570041.8 1279280.9 1567622.4 1321173.7 1502115.9 1290807.2 0 611140.9 831599.9 1593397.5 367310.2 1214526.7 1347604.4 1409574.4 1490071.9 1543664.9 699457.2 1233962.3 1036309.4 1053614 1137238.7 1365138.8 961262 1007280.7 1038779.7 1216984.4 1237052.1 1044383.2 1106975.2 1001523.1 1491426.9 997437.2 1530752.8 1162910.2 862878.7 1336463.4 0 1642200.4 1019472.1 139.0754_173.3 C03352;C06044;C06728;C07084;C11480;C13638;C20694 3-Methoxybenzyl alcohol;3-Anise alcohol;3-Anisyl alcohol;4-Hydroxyphenylethanol;Tyrosol;3-Ethylcatechol;23-Dihydroxyethylbenzene;3-Ethyl-benzene-12-diol;Styrene-cis-23-dihydrodiol;cis-3-Ethenylcyclohexa-35-diene-12-diol;2-Methyl-6-oxohepta-24-dienal;1-(4-Hydroxyphenyl)ethanol;4-Hydroxy-alpha-methyl-benzenemethanol;4-(1-Hydroxyethyl)phenol;(2E4E6E)-7-Hydroxy-4-methylhepta-246-trienal M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=YCCILVSKPBXVIP-UHFFFAOYSA-N;InChIKey=UUCQGNWZASKXNN-UHFFFAOYSA-N;NA;NA;NA;NA 139.0754 173.3 3;3;3;3;3;3;3 139.0754_220.4 2281134.8 991474.5 1436352.6 814115.9 965239.5 1301384.3 1453809.2 879492.8 1191829.9 732585 776168 990876.3 1387741.9 1016517.5 579868.8 569482.1 1109875.2 839888.7 1529778.7 1339687.1 905853.7 1005848.3 1523387.8 642511.9 938831.4 960532.1 0 475644.3 888037.9 1227446.9 870270.7 929725.2 1536124.2 481122.8 654082.1 522278.3 520019.1 1484270.1 1346739.6 900238.9 746993.1 1360214.9 1010324.9 1122407.7 603664.9 1573673.1 987740.6 828280.8 924459.8 477200.4 1237486.6 584162.3 0 1255373 1093123.4 1488876.1 917201.6 1111126 1486776.3 550124.4 1209202.8 1934894.9 347239 1157243.6 892242.3 375257.7 977864.6 1418594.6 943083.6 1041464.7 803119.6 759739.7 999478.4 1430209.3 1096256.7 0 1502177.2 1089760.1 1688438.6 965287.9 694927 1488832.2 722874.6 948762.9 1126052.1 1194467 603408.6 575620.6 1284292.1 951461.9 865392.3 500077.5 950148.4 780267 0 330311 1133089.8 0 804026.2 0 0 1184389.5 0 822768.7 856855.2 951885.9 867831.2 1529466.2 984103.8 708521.3 782182.9 1254483.1 1076667.5 798920.9 760917.2 1459978.3 522950.4 756446.3 854295.6 685087.7 1716219.8 1288898.9 566854.3 0 841275 1227621.7 1464800.6 729475.3 1460176.5 938446.9 571496.2 271088.9 1178054.9 1309697.6 398588.5 1651269.9 624292.5 1678619.2 758149.2 767061.8 1045134.2 889095.6 875296.4 857864.7 525531.4 779058.5 1188661.2 1464406 0 412146.9 1629726.8 775899.5 978965.1 1249238.5 1360882.7 1178065 440270 784133.3 680521.7 1085251.3 1174678.2 675653.8 692521.9 1010268.4 1008398.1 0 2318894 1426846 879076.8 958987.3 1187560.8 597348 1043282.8 0 1241319.5 820512.7 713937 1107290.4 939104.4 578534.6 984209.5 954332.9 1212254.5 825478.9 1490172.3 1292969.6 846335.5 761375 776331.1 615932.7 322886.7 975439.8 832564.6 1686043.3 782420.3 1305065.3 1176649.4 861414.5 0 0 1748366.7 1377440.9 617752.2 1198060.7 1162840.3 1515223.8 861453.7 538570.3 862050.6 889754.6 1473897.9 574736.7 848212.6 1324775.9 0 782804.4 981157.5 1023045.3 785002.1 1247982.9 811159.3 985636.3 1529208.3 1496319.6 830057.5 1580523 515690.1 1180173 1229794.5 730499 846644.9 324709.5 1325155.1 991250.4 939762 658199.2 1455029.9 957935.3 1136437.2 1113201.5 916535.3 561453.5 1124202.6 1935479.5 0 219504.8 983082.6 139.0754_220.4 C03352;C06044;C06728;C07084;C11480;C13638;C20694 3-Methoxybenzyl alcohol;3-Anise alcohol;3-Anisyl alcohol;4-Hydroxyphenylethanol;Tyrosol;3-Ethylcatechol;23-Dihydroxyethylbenzene;3-Ethyl-benzene-12-diol;Styrene-cis-23-dihydrodiol;cis-3-Ethenylcyclohexa-35-diene-12-diol;2-Methyl-6-oxohepta-24-dienal;1-(4-Hydroxyphenyl)ethanol;4-Hydroxy-alpha-methyl-benzenemethanol;4-(1-Hydroxyethyl)phenol;(2E4E6E)-7-Hydroxy-4-methylhepta-246-trienal M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=YCCILVSKPBXVIP-UHFFFAOYSA-N;InChIKey=UUCQGNWZASKXNN-UHFFFAOYSA-N;NA;NA;NA;NA 139.0754 220.4 3;3;3;3;3;3;3 139.083_155.7 382759.8 0 0 0 0 0 0 0 0 0 1655535 0 0 0 0 0 0 0 3363880.7 251523.4 0 0 0 1409284.1 0 0 0 1370084 657096.3 2402369.1 0 0 847592.7 0 558664.3 1554913.4 840056.1 0 137337.2 2788118.2 0 1543205.6 0 554834.1 666789.8 0 0 0 0 0 0 0 0 0 927587.5 0 836332.8 0 0 874758 0 5204692.9 465293.8 0 825382.6 788025 708467.3 1042522.9 648491.4 1197365.3 4255259.2 695187 875012 0 0 0 0 932773.4 972500 734170 2509678 977890.6 1105735.9 0 0 0 0 899094 694026.3 0 1118641.5 1178413.6 764582.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 427273 552317.8 716287 578628.8 497400.7 0 3729216.7 0 1265168.9 1813427.2 0 0 0 2960180.6 0 0 0 0 0 0 1266562.4 0 0 1491253.5 0 0 0 1375635.2 0 0 0 0 569722.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1362468.8 0 641294.6 0 0 0 2813931.6 0 0 0 0 0 0 0 2844003.8 588631.2 0 0 1644445.5 0 0 0 0 0 935858.7 1214527.9 476720.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 633409.4 440411.7 1112868.5 0 1360920.6 0 938165.7 914732.9 0 0 537683.8 0 623342.2 0 817697.9 1026976.3 488114.1 0 0 1090193 819369.4 5061110.4 1103161.4 0 0 1125166.1 0 2112643.6 0 0 966426.8 420802.3 0 1247399.4 0 0 828567.8 3207178.3 0 0 0 0 139.083_155.7 C01104;C03194;C05771 Trimethylamine N-oxide;(CH3)3NO;(R)-1-Aminopropan-2-ol;(R)-1-Amino-2-propanol;1-Aminopropan-2-ol;1-Amino-2-propanol M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple InChIKey=UYPYRKYUKCHHIB-UHFFFAOYSA-N;NA;InChIKey=HXKKHQJGJAFBHI-UHFFFAOYSA-N 139.083 155.7 4;4;4 139.0831_100.1 1136766.5 0 0 0 0 0 0 0 0 0 2208134.4 0 0 0 0 0 0 0 1273771 481809.9 0 0 0 1157700.6 0 0 0 0 715260.5 2813036.1 0 0 815689.6 0 278221.8 1194577.8 516585.2 0 297511.3 1843505 0 4395593.8 0 275110.4 393800.5 0 0 0 851314.5 0 0 0 0 0 731286.3 0 768306.1 0 0 839325.6 991756.3 6199173.6 0 0 802766.2 1062260.4 1159456.4 762168.4 0 1313746.9 3562765.7 698183.5 777251.6 0 0 0 0 839177 767791 721233.9 1311836.1 1385781.4 1147887 0 0 0 0 669995.7 831794.9 0 686593.2 1117100 615673 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 508210.4 1017216.2 788545.6 413143.1 839118.7 0 4082318.1 0 1185925.8 1116001.8 454700.1 0 0 2651172 0 0 0 0 0 0 1358591.2 0 0 1493210.1 0 0 0 1094868.8 0 0 0 0 262498.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1121111.6 0 303794 0 0 0 1301852.7 0 0 0 0 0 0 0 2422029.9 600014.8 0 1042816.3 1789796.1 0 0 0 0 0 0 0 981258.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1491876.9 618299.3 1312583.4 0 2627218.6 0 1077182.5 1164567.9 0 0 0 1019543 1426337.3 0 836598.4 924428.4 707902.5 0 0 789669.1 636439.9 3414254.5 848837 0 0 653331.8 0 2948765.6 1846055.7 0 0 29239.4 0 1985991.3 0 0 0 0 0 0 0 0 139.0831_100.1 C01104;C03194;C05771 Trimethylamine N-oxide;(CH3)3NO;(R)-1-Aminopropan-2-ol;(R)-1-Amino-2-propanol;1-Aminopropan-2-ol;1-Amino-2-propanol M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple InChIKey=UYPYRKYUKCHHIB-UHFFFAOYSA-N;NA;InChIKey=HXKKHQJGJAFBHI-UHFFFAOYSA-N 139.0831 100.1 4;4;4 139.0867_27.6 4215440.3 2634157.3 2743726.7 4251285.2 0 1737736.4 0 4701461.4 1022577.6 1155141.2 239297.7 1502075.9 1825751.4 2143163.5 0 0 0 0 2893043.7 235086.2 1680051.5 1225847.5 1151964 1476628.9 0 5475110.2 4411295.3 1348071.4 2514851.7 259168.2 0 3926544.1 2003266.8 0 3327828.6 2324022.9 942141.8 0 239367.5 1901742.4 1956945.6 2102140.8 433745.4 266838.4 1431807.4 1641270 0 0 3516166.1 3537123.4 4043419.7 3580034.1 3675844.5 4762786.8 2006335.3 1964961.8 1278665.2 588818.5 480303.7 1624388.7 0 0 466474.4 2756858.2 860587.2 70753 3301790.1 394034 1774213.7 0 0 984276.2 2244161.4 0 4404041.9 0 0 1194163.1 946770.5 0 3674126.1 0 0 0 2149269.1 2904709.4 1821732.6 1286373.9 2134727.5 0 95481.1 4802138.7 1330079.9 0 0 0 2795377.3 3656986.4 3165829.2 0 0 3697545.1 4046106.5 2485335.5 0 1138552.4 0 1240647.8 689711.2 252946.6 0 3782991.2 535919.6 0 0 2309999.6 2708718.6 938423.4 0 2392331 0 2329466.5 1672988.6 3695912.5 1054363 709528.9 0 0 0 0 2108424.5 1210813.5 0 6141560.8 1356675.8 0 0 248505.9 1946197.1 0 2011160.2 2104678.5 0 0 1333079.8 0 3582745.2 4534272 0 3266396.8 3624627.6 3703630.9 707112.6 2114774.7 0 0 0 0 568380.8 0 1754347.9 2114712.5 0 994007.8 2470729.1 0 984315.6 0 2378543.2 0 0 1732251.4 0 5205087.2 3305124.1 0 0 0 919688.2 4751903.5 2209955.3 2104865.5 0 0 2205885 0 1456630.3 2135904.3 84680.3 0 1671189.2 0 1455612.2 1939007.2 1312708.7 4282503.9 5502930.3 0 0 0 4131724.6 4132430.9 0 0 2650615.4 1032724.9 2052853.8 0 0 416016.8 2518378.7 1645977 2191063.2 0 0 0 0 0 0 2197828.2 905267.1 2644201.6 3440694.8 2864814.3 2067403.1 1033796.9 2898243.3 783491.7 0 2356898.7 139037.6 2831153.1 116912.9 1191165.6 0 481226.4 1795893 0 0 0 2170462.4 440943.3 281138.1 3819845.1 4677981.7 5028342.6 4193580.8 139.0867_27.6 C03994;C11765;C19218 4-Hydroxymethylphenylhydrazine;1-Methyl-16-dihydropyridine-2-carbaldoxime;ProPAM;24-Diaminoanisole M+H;M+H;M+H Multiple NA;NA;NA 139.0867 27.6 3;3;3 139.1118_26.7 3212777.9 1256547.9 1864261.3 1474325.6 1241424.1 2674095.1 1929649.9 2246806.3 2302126 4251375.6 4451893.5 938807.8 1724016.7 1164657.2 1422994.3 3310969.7 1570121.5 2340154.8 3121612.8 2360657.3 1535788 2087971.1 1545282.8 2313253.9 1952115.3 1363792.8 1763875.3 3942540 1593423.9 4313160.1 1581567.7 2414897.9 3341761.6 2419290.6 1569028 2727065.2 3078701.6 2462808.4 2141688.9 1321656.8 2856999.1 2066310.6 2258786.5 2413712.4 3095840.1 3302824.7 2045300.7 2616804.7 905301.3 1305460.1 3272706.7 2783941 2564229.7 1740562.8 1037757.6 2302954.7 1226632.9 2954816.2 1460211.4 2204412.1 1602861.6 3246130.8 1471410.1 2030820.5 2542604.4 2697956.8 1411247.4 1854183.7 2674890.1 2561684.3 4782139.7 2017710.1 1569701 1838887 1521172.4 2099016.9 1265545.1 1025241.3 2795090.3 2085295.3 1670016.8 2640863.4 2032934.4 2324014.8 3057329.5 2082303.8 2929351.6 1352422.9 3231839 2098268.5 1058090 3232484.7 2190388.5 792528.5 2000659.8 2644663.1 4950354.5 2280451 1785576.5 3032831.4 1781011.8 1662373.3 1329766.6 2389987.4 3030402.5 2026975.6 1906970.2 1854843.1 2749509.8 2936439.5 1810105.2 3181697.9 2232306.5 2944078.7 3510631.5 1401781.8 4172673.8 2451895.1 1747502.4 3146052.3 1604396.9 4515666.9 2370035.5 1652967.4 2391514.5 3062590.8 848005 2294557.8 2748064.7 1086886.7 1057593.7 4243426.5 3656390.5 2110525.3 1962608 2417021 1837961.7 1170092.2 3849422.4 2244268.4 1555085.3 1536508.9 1969359 2800411.2 2391150.3 2349979.6 1740620.5 1164279.1 2285737.8 2397870.4 2329384.9 1429661.6 2150740.9 2446086.9 1452710.8 1964920.1 2253137.7 2086547.4 2174599.5 2906742.3 1851248.3 1758601.4 2026688.4 1499226.4 2452393.2 1856932.7 1707626 1833774.5 5258705 2556980.6 1328172.3 1883557.6 1117281 3091446.9 1665236.6 3913890.5 2513003 1667385.7 2169161.2 2678856.5 5238288 2037161.3 1288549.9 2413585.8 1213194.5 3270931.9 1635516.4 1761783.5 1575906.3 2365434.1 2545537.9 3792468.3 3012996.2 2777390.2 2762369.9 1943388.4 1046282.8 1795945.9 1904910.3 2379088.4 622038.7 1663642.2 1228551 3706499.3 2008452.6 2392179.4 2897540 2033436 1823062.8 1955345.7 2592492.5 2055607.3 2707336.4 2301496 2943872.5 1672971.7 2512939.4 1365475.2 2110645.9 3410147.8 914561.5 3020635.7 2697553.5 1891503.8 3980178 2096648.1 3912938.6 2488930.3 1332054.8 2872243 2034160.1 3615795.6 580269.1 2065714.8 1981787.1 2573338.8 1676400.2 2778185.5 4418663.2 2740646.3 2188501.8 2246379.1 2471257.2 1586394.7 1178209 2613992.2 1009764.2 139.1118_26.7 C08499;C14743;C16323 Nona-26-dienal;26-Nonadienal (2E6Z)-;Isophorone;113-Trimethyl-3-cyclohexene-5-one;36-Nonadienal M+H;M+H;M+H Multiple InChIKey=HZYHMHHBBBSGHB-ODYTWBPASA-N;InChIKey=HJOVHMDZYOCNQW-UHFFFAOYSA-N;InChIKey=FIDBXHOCOXRPRO-CWWKMNTPSA-N 139.1118 26.7 3;3;3 139.1118_280.4 3911933.4 2088231.6 1099912.8 1561195.2 2345881.2 2131928 2703118.2 4340020.5 2378201.6 1158023.3 4549277.6 2405978.2 2994983.3 2864471.7 2634622 2006264 1822535.9 2335074 1680750.1 2426496.3 2483845.9 1179794.7 2505249.2 3221891.5 1922953.2 1377426.7 1162699.9 2521057.1 1997874.8 3926483.1 2137950.7 1567489.8 4488652.1 2292898.9 3736652.3 4498774.9 4665679.6 1451409.5 2406046.9 1393655.4 1496217.6 3534189.3 1206274.8 2438487.7 3686545 2135525.9 2495144.1 3207600.4 4609082.4 2530941.2 2582536.7 3137390.5 2468141.5 2177172.3 1313937.2 1478831.4 2163432.1 2877678.6 564694.6 3434054.2 3801163.6 2459704.1 4121403.9 1266576.5 2321159.9 1854378.5 2617021.8 1560518.3 2868638.7 4140540 669534.7 3535918.7 2278203.3 1205826 1178235.5 3435839.2 3594658.2 1605270.8 1623332 3078820.6 4402680.8 4137192.5 1869145.5 2289466.8 2472426.6 2638133.2 2241321.1 2743492 781439.7 2529811.9 2887676 1550560.8 3501881.3 3842559.5 2651318.7 1395536 3671807.4 2094443.5 3650137.9 3549873.8 3569077.2 2662275.3 3446707.7 1861741.1 2852722.3 2834238.9 4341017.2 1821985 4036006.8 6090281.2 3892118.5 3928316.1 2823777.8 2683769.7 3415087.6 2051391.5 2994569.2 2592104 2757724.9 1522811.8 1056067.4 2132329.9 1528616.6 1605337.1 1890801.4 3563420.6 2039346 1112992 1353772.7 889576.3 1415604.4 1785928.6 2078244 2284858 3377648 2067288.5 2316923.4 1922385.8 1102357.6 1351241.5 1917513.1 1520366.7 1832842.2 2197643 3075755.3 2274386.1 2328978.6 2617260.7 1709153.1 1690833.9 2021749.5 2264879.6 1515229 1541119.1 1877161 2529718.4 2937268.9 1936675.9 2121182.4 1262895.5 815381.3 2394497.9 1216896.9 2191635.2 3402211.2 2342801.9 2289121 2153264.6 2633878.3 675211.5 2210751.8 660456.1 1299982.6 1651515.2 2461209.4 1631041.5 3376152 1729544.3 2376489.1 4982374 3095187.3 3398355.1 2439636.1 1700380 3097941.3 3215926.6 1518219.6 4857436.2 1970237.4 2076695.2 2654049.5 3655472.6 2209437.2 5359914.8 3858609.2 3765294.9 2911860.8 2752398.3 3170296.8 2456224.3 1120920.3 1739831 1301943.6 3509118 2341638 3065148.4 1315862.3 4582941.8 3603102.3 4990103.9 1940363.7 2198590.1 1005119.9 1619298.8 2645163.8 3212228.8 1571977.6 3626975.9 3389382 3439882.7 3560662.8 1413345.1 1826459.9 3160831.4 2404556.6 2634328.3 2260641.7 3914830.5 2793494.2 4540875.7 3105945.3 1096012.4 2496541 1940249.3 1568790.6 2522092.7 1694763.9 2197909.7 1733209.3 3718749.1 1911890.1 2150871.7 5040905.2 3302824.4 2927124.5 2948113.1 1512149.8 139.1118_280.4 C08499;C14743;C16323 Nona-26-dienal;26-Nonadienal (2E6Z)-;Isophorone;113-Trimethyl-3-cyclohexene-5-one;36-Nonadienal M+H;M+H;M+H Multiple InChIKey=HZYHMHHBBBSGHB-ODYTWBPASA-N;InChIKey=HJOVHMDZYOCNQW-UHFFFAOYSA-N;InChIKey=FIDBXHOCOXRPRO-CWWKMNTPSA-N 139.1118 280.4 3;3;3 139.123_226.4 962359.6 717036.3 981884.1 1197768.5 766257.1 632351.6 692286.7 982634.5 687844.1 1205038.7 1202922 883326.6 513997.7 578154.6 437527 1133850.8 981677.6 968056.9 758322.6 896297.1 674692.1 1117145.2 867078.6 897587.4 1430264.8 814806.2 0 1413290.5 485583.3 412236.1 929037 1087580.3 1112329.9 956214.4 463221.6 1335164.3 1229263.4 299686.9 365659.1 923005.5 918754.7 538268 470432.3 1162165.9 1011299.7 322355.7 390251.5 1413295.8 0 1027589.2 0 1094745.9 0 1622798.3 847867.8 639123 1123229.6 0 0 654266.8 0 0 1439282.3 933570.1 0 635473.8 579178 1236203.7 705685.1 651833.6 500532.9 975525.9 714542.1 0 0 0 552646.5 913866.3 1016699.3 0 645604 919926.6 1646512.5 0 0 584145 783206 444966.9 603705.6 0 694117.6 802251.7 965432.3 823183 337177.1 852277.9 953816.4 0 0 0 0 0 0 0 987709.1 1473533.2 0 595255.1 381393.1 762008.6 766896.9 1134133.2 321205.9 1560067.8 1039093.3 490792.1 803073.1 1121599.6 743537 1013653.9 0 953279.1 506610.8 0 0 483453.1 819817 653789.8 715385.4 0 701277.6 838537.8 1056826.9 730232.9 0 697782.3 570221.2 1111154 954630.7 1259538.6 453567.3 1052236.9 551949.6 0 1230469.5 0 0 0 0 0 600573.3 775263.4 889142 947121.3 894126.7 0 1856104.7 604754.2 510445.6 0 1293493.1 0 745124.3 611195.4 918299.5 0 849628.2 378049.5 822362.3 698930.8 1215697.8 1229894.9 0 0 817255.1 0 1195613.4 1011297.8 0 0 936605.4 729562 461024.5 0 1035800.6 1217778.6 993421.2 825472.4 521235.3 984817.6 1186512.6 344679.8 1087182.4 0 232286.4 1115028.9 1132634.2 1109795.4 0 0 783255.1 839658.6 517377.1 843799.1 1299866.1 657004.9 431588.3 1073541.7 1171560.9 998893.9 584443.4 929204.4 1058999.1 1094787.8 0 1107178.1 1445285.5 686834 384632.2 679913.6 1053488.2 808671.9 0 203423.8 900708.7 1336150.1 608410.7 1184110.8 802219.2 0 368634.7 1035334.5 1268706 1335223 965404.1 878691.6 1243894.4 1360856 283810.2 709334.5 475245.8 631560.3 1094555.5 1022890.9 0 0 897584.9 139.123_226.4 C02420;C02455;C02846;C05332;C11003;C11004;C14455;C15668;C18993 Isobutyronitrile;1-Phenylethylamine;alpha-Phenylethylamine;alpha-Methylbenzylamine;NN-Dimethylaniline;Dimethylaminobenzene;NN-Dimethylbenzenamine;Phenethylamine;2-Phenylethylamine;beta-Phenylethylamine;Phenylethylamine;24-Xylidine;24-Dimethylaniline;24-DMA;26-Dimethylaniline;26-DMA;26-Xylidine;N-Ethylaniline;N-Ethylbenzenamine;1-Pyrroline;34-Dihydro-2H-pyrrole;25-Xylidine;25-Dimethyl-benzenamine 2M+H;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;2M+H;M+NH4 Multiple NA;InChIKey=RQEUFEKYXDPUSK-UHFFFAOYSA-N;InChIKey=JLTDJTHDQAWBAV-UHFFFAOYSA-N;InChIKey=BHHGXPLMPWCGHP-UHFFFAOYSA-N;NA;InChIKey=UFFBMTHBGFGIHF-UHFFFAOYSA-N;NA;InChIKey=ZVJHJDDKYZXRJI-UHFFFAOYSA-N;NA 139.123 226.4 4;4;4;4;4;4;4;4;4 139.1482_25.7 8304145.4 0 0 0 231262.8 1109625.5 0 2497638 1487817 6625656.2 1733399.1 3023946.1 0 0 0 925180 0 1770182.2 0 1727040.6 2613540 1341797.4 0 0 2737272.5 0 0 0 1214343.3 606450.2 0 2045718.4 5754597.1 5052373.8 934285 0 4094038.1 0 1653698.9 2067292.5 0 2134620.4 841279.3 2344082.2 2286275.4 484413.4 3501840.1 1346594.2 0 0 0 0 0 0 2259312.3 6168060.8 0 0 0 1047698.1 0 2860164.9 0 0 0 2462023.4 0 1776837.1 0 2552352.5 0 1631625.6 0 1841623.5 0 0 0 0 6476745.9 3956807.1 0 1598233.9 0 0 0 0 1994376.9 1465531.3 504768.7 0 475822.4 0 3180281 223727.6 817879.5 287188.4 0 0 0 0 0 0 0 0 1410789.5 0 0 0 1956700.4 2386929.5 6702898.7 924079.2 3363617.3 0 2224717.7 0 1284846.4 12193020.4 1367698.8 1478065.1 0 0 1750612.2 0 2158203 2676871.8 1484898.2 1574570.2 0 2448398.9 0 1394902.3 1736837 1971089.5 0 858416.2 1812741.3 0 2292378.1 791552.2 5944376.7 0 0 0 2675868.1 0 0 0 0 0 0 0 1122687.1 0 0 0 1766147.3 11456761.3 970444.9 0 1344249.5 1414064.8 752114 2697252.6 1147769 0 0 1921170.4 0 2373897.3 1386412 856601.4 0 0 0 0 1517552.5 0 1907881.9 0 2664225.3 0 1565234.9 1958767.1 4137598.7 0 1271401.5 4530812.6 1199711.1 3663423.7 1330258.5 0 0 0 7248914.7 0 0 0 0 0 0 0 2862086.7 2225272.5 0 1184351.7 707870.1 1709075.8 0 1312777.8 1259373.6 3587810.2 2472422.1 0 7162676.5 0 0 0 1139925.1 1538511.3 2360809.4 1523643.5 0 0 1927300.7 0 1060720.2 1538177 2675535.7 3216303.6 3559473.6 1679687.7 0 261405.2 0 0 8130669.7 773614.8 0 1765389.2 0 1537400.7 814079.7 0 0 0 388389.8 139.1482_25.7 C00400;C00553;C09849;C11386;C12307 (-)-Menthol;L-Menthol;()-Neomenthol;beta-Citronellol;(R)-()-Citronellol;(-)-Citronellol;Decanal;1-Decanal M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O Multiple InChIKey=NOOLISFMXDJSKH-KXUCPTDWSA-N;InChIKey=NOOLISFMXDJSKH-UTLUCORTSA-N;InChIKey=QMVPMAAFGQKVCJ-SNVBAGLBSA-N;InChIKey=QMVPMAAFGQKVCJ-JTQLQIEISA-N;InChIKey=KSMVZQYAVGTKIV-UHFFFAOYSA-N 139.1482 25.7 4;4;4;4;4 139.4972_155 0 0 0 0 1290901.2 1385785.9 1194114.4 1130238.3 715155.9 1251747.9 1658337.9 994183.4 1121928.2 1522219.3 1349817.1 1537272.6 1549937.7 1085778.6 903512.7 1751641.1 1394531.1 1067034.5 718762.5 0 768732.4 2189705 0 895259.3 1115768.2 1239067.5 597625 1208824.5 476835 460806.5 1062261.2 682694.1 1189553 1155425.7 1417312.4 797389.3 1087906.3 1336703.8 1482632.4 1493099.8 1119398.3 1712129.1 1521406.9 1984608.9 1192171.5 0 0 0 0 0 1516008 1469118.4 717300.6 1323360.9 1919427.2 0 0 0 197436 850795.9 0 0 952081.7 0 820004.7 848739.7 1560905.3 1118660.3 1297976.5 1358639.7 0 0 0 1492113.6 1487898.1 1639596.8 1212834.3 0 0 609238.7 1444724.3 880137.6 1588494.6 1430399 1211359.5 1368523.8 1081077.1 1698040.3 643780.5 1078361.4 1426125.6 849928 1402072.2 0 0 1537670 0 0 0 1375292.6 1029043.8 1525261.2 1738432.4 1405801.7 1541969.1 584280 1500565.5 1088935.5 732585.6 917696.8 1386737.1 544631.6 1078417.3 1621057.3 1027515.7 1564700.2 1067747.2 1401535.7 1560314.2 0 1522321.3 737045.1 1507038.4 664559.1 1074768.2 1760503.1 875168.3 1069204.8 1534387 1370311.9 842848.5 1207074.2 1383855.2 661547.9 926959.7 921683.2 524412.8 690318.1 1837512.1 1159949.8 1727460.2 1696375 0 0 0 1133080.1 0 1740365.9 0 714060.3 1079666.9 690200.8 1046872.4 1365928.1 1358340.9 1052304.2 582653.7 1544179.4 1051775.8 1632905 854516 1074902.7 1472235.6 1191803.8 1210669.2 720563.8 1309666.5 1786817.8 1557733.6 0 828182.3 1039169.9 2155495.8 1258002.6 436953.1 1751088.4 1504873.1 1211036.5 1046752.8 1427278.8 1393473.3 1308786.8 1588631.6 1128203.4 0 959857.2 908557.5 1472965.1 1822133.7 1810110.1 1120725.5 1145534.3 0 2027869.6 0 0 0 0 856241.5 1253722.6 0 477552 1349602.8 1048005.6 1435880.1 1057757.4 911968.9 0 1032931.3 1820848.2 1405788.9 0 1661177.3 0 1451777.6 1602254.6 997679.5 1466333.6 0 0 1451518.3 2038005 0 1547737.9 0 1219502.4 1186683.1 802140 1416518.3 1571021.2 1149900.9 1338968.4 626746 953586.5 1321554.6 1783882.5 674781.4 1446811.5 724280.6 0 0 0 1945964.6 139.4972_155 C18946 Thioquinox M+ACN+2H Unique NA 139.4972 155 4 139.5273_98.5 2385217.1 24977915.7 18206312.9 17458052.5 3536476.5 1839751.1 2260238 1535938.6 2500701.4 1633407.3 2313222 2118188.1 977598.5 1034255.7 2424009.8 920050 1759022.8 2709007.1 1723402.9 1697778.3 2695337.8 1824848.8 1202899.1 2493579.2 1249675.4 26238438.4 25064252.6 772533.1 3282909.5 897555.2 2139429 1211323.9 3205631.9 2913920.7 3946332.8 2713546.9 2890565.7 2139559.8 3050596.6 1040480.5 2475023.8 1741827.5 2896993.4 1989212.1 4305629.6 4209929.4 5082404.8 2793466.9 11636798 11406033 41701582.4 36749994.9 33081421.7 31031828.9 1875347.4 1887943.1 2909075.3 3027404.2 1788394.3 2050805.6 2983624.8 2127380 2677556.1 2348086 3728864.1 2568052.7 1891317.1 1733115.1 1975949.3 3057810 1324407.1 1660911 2185526.2 2371913.5 26513069.9 24882338 2289090.4 3856445.6 2499388.9 2540014 2234339.6 3912111.4 4318496.7 2938052.6 1987588 2342746.3 1893243.7 2127069.1 1969273.4 1337338.4 1901554.4 1646253.6 1175153.2 1498406.1 2697709 2462097.4 2121004.4 12303462 11718722.9 25132659.5 33334397.6 16977952 14946173.7 1902553.6 1786180 1715627.2 2405598 2068409 2005878.5 3226204.3 3043595.9 3852021 3145187.8 2577692.1 2951852.2 2350201.9 1941903.3 1496715.3 1921795.5 1601937 2203439.8 2527247.7 1778867 14495562.4 3006301.7 1976802.7 3844187 2526844.7 2110455.5 2322576 1031183.8 1777527.9 2087766.5 3122706.6 727608.9 1405482.4 1837260.1 4716094.8 1819613.6 2804861.1 2902446.4 2086292.9 3102085.9 1765654 2767383.3 4142752.9 27726356.6 23698708.3 44595008 23635824.1 18070963.3 661305.9 936966.2 1080699.1 1409729.5 450871.9 755494.6 2798746.5 1162996 1324277.7 1525496.7 2902578.4 997855.1 1640750.4 1249984.9 5093229.3 1632236.5 2412021.9 4463121.1 2721477.9 3108506.8 4107055.9 2166496.8 37950691.3 2802966.5 2394038.3 3833322.3 4181114.3 4069634.9 5154663.1 4406325.4 4295167.9 2296676.1 3080180.4 3397037.1 2937629.1 3395309.5 1986108.4 5358603.2 2063962.4 3350246.2 3057398.3 3521063.4 3601182.6 2248539.1 2823676.9 19006085.1 6317135.4 37310377.9 38819037.1 18887382.5 16802893.6 3008567.4 746392.7 3717461.9 4018868.3 2354093.3 2592005.5 3132233.5 1406955 3652070.7 3017425.1 0 2440804.9 3308076.7 3306658.1 2897582.5 3363146.5 1359312.7 2557826.7 2646329.1 2765826.7 32991928.2 31103324 3420330.7 2722042.7 2569324.5 2732092.9 1542348.7 2541684.3 2083268 709909 1474507.9 2122731.7 1844913.6 1119745.4 2912694.1 3801306.4 1414132.1 1055277.8 912841.8 407731 2297617.8 7710179.6 6289437.1 12818454.9 1705570.5 139.5273_98.5 C04188;C04582;C06641;C06837;C10911;C14611;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;Bis(4-chlorophenyl)methane;DDM;Azathioprine;Bromacil;1-Chloro-2-(chlorophenylmethyl)benzene;Phorate M+H+NH4;M+H+NH4;M+ACN+2H;M+2H;M+H+NH4;M+ACN+2H;M+H+NH4 Multiple JTFITTQBRJDSTL-WATOWXBHSA-N;InChIKey=CNSJRYUMVMWNMC-RITPCOANSA-N;NA;InChIKey=LMEKQMALGUDUQG-UHFFFAOYSA-N;NA;NA;NA 139.5273 98.5 4;4;4;4;4;4;4 139.531_99.8 0 0 802159.4 6442944.8 1016695.5 1381485.2 3517663.7 1112689.9 628135 571662.3 3379180.1 2705029.4 1517542.7 2411285.3 3358262.5 2082651.1 1491405.5 674680.4 934043.3 1195824.9 295649.1 4721071.5 3505217.3 2889424.4 860925 1401186.7 602065.8 2189519.2 723058.2 1411508.1 686019 1240959.9 782617 2482638.8 1386757.2 1621110.5 625317.8 2456148.2 4417086.6 1229872.1 1111692.6 478606.5 850060.2 1428429.1 3520957.2 2663211.5 234790.4 1041030.2 525950.3 843355.9 0 0 1036008 2026911.7 721819 844936.1 1406668.4 720131.3 4975336.4 5526422.9 764004.5 3723904.4 3177834.9 3910948.6 3364426 763227.7 489485.7 5822112.5 1058150.3 1095793.5 662976.7 767294.7 700111.7 1605189.3 0 503893.4 1860816.4 3050746.2 795499.6 2057243.3 1662284.2 4733879.5 652095.6 2280542.3 1300903.9 1394453.3 654222.3 1513948.7 628738.9 1420903.8 2012358.3 1051186.3 2108017.3 1129647.9 951110 1478642.3 723654.9 381081.5 1083835 0 0 817038.8 384682.1 4365726.8 1237519.5 2381126.8 895023.2 944873.8 887544.9 751701.4 2292166.8 4338165.5 627068.5 2903958.2 709398.7 1036658.7 955097.2 3128578 1931867.8 477576.3 3120009.5 520349.1 733683.6 573705 965893.5 679513.1 802465.1 2718724.2 4177891.6 5202101.7 1636355.1 565451.9 563681.7 700822.9 530937.3 2374663.8 3173334.5 0 1222967 2538231.8 2350865.8 445311.8 2811250.1 2235369.1 587853 907382.4 4442047.1 5151383.5 0 0 1991633.3 413262.1 1051387.6 1952874.5 3482395.5 2045844.3 667581.4 2489490.4 857728.5 333940.9 907028.6 969577.1 518692 444456.2 728202 1886544.3 387456.1 3326359.6 2269220 823309.4 2972542.4 894588.8 2653816.9 7672930.4 1109326.6 2555112.2 2049061.8 4176440.6 1088555.8 2303052.2 1301616.6 2933169.7 1919122.5 2202350.7 1682734.4 794618.9 3940877 1633477.2 3497580.6 1661943.6 787881.1 677702.5 721881.3 911943.4 939826.1 512894 4384403.3 3263598.9 0 0 4288392.4 0 371303.5 1664879.9 1589311.5 1885351.4 3381212.9 2050630.6 1188033.5 1049460.1 4657672.9 1523179.9 806641 2920001.2 366350.9 4369240.6 465914.3 750455.1 789028.6 2388958.5 445984.1 3633574.7 3589589.1 0 129502.2 2277468.8 3647427.8 2658783.3 1274556.2 551103.4 2061376.2 870895.8 437765.4 683255.5 0 996231.6 137872.7 3654000.4 990022.8 230282.3 3431899.4 207722 1049598.9 2958350.5 754799.4 0 2124103.3 139.531_99.8 C01067;C02827;C08051 D-Galactose 6-sulfate;D-Glucose 6-sulfate;Sulfacetamide sodium anhydrous M+H+NH4;M+H+NH4;M+ACN+2H Multiple NA;NA;NA 139.531 99.8 4;4;4 139.8142_86.2 1050090.5 771015.8 730531.5 822235 1166567 1153317.9 942872.4 689284.1 685007.6 766799.1 754452.7 747827.7 765036.4 0 810774.7 625050.2 879316.9 766769.1 646824.6 790816.9 793474.3 0 809313 779851.7 755292.3 705349 691818.9 831805.3 2694853 854133.7 903158.9 847746.3 484778.2 695146.3 0 600458.3 655103.8 798700.7 1348538.9 693649.6 800544.9 500445.3 765332.4 1085263.2 990853.6 1334742 1164819 1003574.9 650453 736374.6 1302328 1587561.5 1166859.6 1168279.8 665256.4 1003822.3 607061.5 760391.3 893934.9 927452.2 1087133.9 1138502.5 1328288.8 834508.4 1393162.6 1138017 1120232.1 998729.8 1468939.7 1438297.3 830088.4 878476.1 740470.3 1368837.4 990822.8 826119.1 846532.1 1212916 1071511.5 1080207.5 808956.1 1590885.8 1759391.4 947722.5 808385 968119.7 712776.7 731058.5 721454.2 508628.1 633380.8 343962.2 420075.1 726870.2 1039961.5 918952.2 1111586.3 400790.8 424099.7 775726.9 923768.9 638836 535436.7 753736.5 1108161.2 726414.1 1212195.8 768682.1 1034284.3 1180252.4 1309141.3 1141613.5 1465941.3 852398 1194910.8 714526.5 770186.3 622012.3 804206.1 762805.7 740094.4 822563.6 637221.1 752001.2 940878.7 812742.5 2420788.4 809271.3 720392.6 898266.6 669551 686186 767704.4 734689.6 667794.2 466703.7 636318.5 0 648937.9 950979 902675.7 427945.7 942946.8 651740.2 768413.1 1052773.7 1189921 996905.3 1574711.7 1146656.6 1202210.4 0 380718.2 318622.9 1366582.9 0 512787.8 625065.6 482297.3 1071313.8 798781.3 1009702.2 624509.6 616978 420569.8 603328.7 799130.1 986116.2 635197.7 900080.4 928229.7 708001.8 810521.1 1488747.6 0 876314.5 1223766.9 1072758 699618.7 1603689.9 1432580.9 282604.2 689139.2 1133172.7 1331198 1031365.5 1080841.6 703810.2 1149922.5 916802.9 900884.8 1221869 1035724.2 1054930.8 746166.7 858885.5 691147 537126.5 862415.2 985158.3 451822.7 513503.2 1129791.4 914499.5 1322906.5 1256753.8 1349670.9 1302146.8 1044232.8 764903.6 1011629.4 998590.4 502343.5 1450020.4 1356543 1355248.5 1067426.2 1120019.4 715440.8 1158722.2 1160799.1 1294499.9 867659.4 817187.6 1218863.9 1187225.2 1109205.5 1175507.3 735909.8 1087282.6 826722.6 649417.4 550611 683600.5 0 807282.7 443752.5 987869.4 557881.2 744055.1 535451.4 527298.8 770283.3 294419.3 275512.7 511901.8 522894 139.8142_86.2 - - - - - 139.8142 86.2 4 139.9147_47.5 41263450.6 35221178.8 35418598.2 34318316.9 38103634.4 49112192.7 25006996 36360691.6 66335008 62021203.1 33928189.3 33920148.4 25902188.2 77697495.7 26120408.1 25231652.6 61997285 61474845.6 55712641.3 54885273.2 56670659.8 73489293.3 44961655 38183493.3 41621349.8 49265437.7 46171143 28806203.9 65984143.7 41142161.2 36336904.2 37865719.6 49289037.7 58416856.2 35836609.9 104010380.7 35190631 97875433.6 34077608.5 28400565.9 29153976.3 17695647.3 39916257.9 39253353.5 62922043.4 79722742.1 59320233 72958466.2 69692255.3 70753404.1 18730620.7 58203172.1 12197279.5 12519463.7 31008432.7 45624751.4 29903167.5 31291226.8 42575425.8 34699463.2 52315742.1 52649620.9 35338892.4 69779248 67425139.8 23645984 32653088.8 40538811.2 41525257.4 45337150.3 32834625.1 73682236.6 44367902.2 51193758.3 71932975.3 54307605.7 52759609.9 52278282.1 43536853.6 34583015.1 46450063.9 66661722.4 100654200.9 85309368 44157896 20789784.4 51901048.3 77683635.2 31714941.4 65614901.1 28219515.9 23569967.7 47504283 34040624.5 18447232.8 44166884.5 72719299.1 50055653.9 48448406 34751493.1 40514329.2 37119672.2 36830548.7 65449486 42116192.6 35069770.5 24749882.4 31613491.9 40942342.9 37456820.1 34423830.4 42970127.6 37200472.8 46851831.8 27147107.2 86422812.8 39363506.4 51996134.4 79582289.6 51406454.6 40461947.7 42487357.5 40317474 43458398.8 36133611.1 47491530 45373186.6 29997683.3 39981225.5 38545020.6 47319150.1 52089198.2 33893006.7 39527028.6 50890003.9 134123065.2 62103022.4 0 58456470.3 45532352 25048269.9 35762610.4 39525034.3 49572034.6 103024263.5 59906629.9 39772394.6 34139514 28864189.8 27314748.8 91976865.1 116716766.3 44305366.8 38825354.3 29626544.3 39252400.9 28950615.3 26345330.6 29472538.9 39796198.9 43597239.5 25403021.2 33701141.9 55006207 22821974.5 46639382 68515226.9 43740232 51468928.1 23109131.4 62645033.6 31988191.1 35116109.3 39306963.2 43185805 32015190.2 37291802.4 51370445.7 42918527.1 45117351.9 40479667.7 52551183.3 50501002.1 43203746.7 40239082.2 89114483.8 35758078.4 45201767.6 48552260.8 33763109.1 31277287.9 50867620.5 59427015.3 40716123 28553213.7 62767211.9 67202902.9 69503471.1 32263754.6 39450023.7 35764135.1 33388138.3 22336644.8 23419601 42624402.2 28587047.5 33590641.3 43075614.1 42011224.5 30568802.8 71188169.2 33545151.8 39269008.4 58711458.7 31411401.6 31961462.6 31517670.9 101584928.8 41200278.5 31199149 22240156.2 44594302.3 42561736.7 38572998.8 34210656 30721620 45438213.5 41247991.8 69427939.2 36903796.1 89554674.8 47176987.2 101116717.7 65478909.2 0 52173259.7 53047861.2 50628093.3 31250814.7 30742314.9 35685891.7 42724197.7 40137913.1 60299625.8 58216751.8 44832529.6 83275185.2 139.9147_47.5 - - - - - 139.9147 47.5 4 139.9798_83.7 249283.4 784214.6 712865.6 747356.3 2341924.6 550225.2 725945.3 844014.7 3562900.3 599756.7 756584.5 659215.7 530633.6 1547898.9 585189.6 348918.6 593998.6 546453.5 698314 505178.3 572179.2 336744.9 696594.9 604809.2 1911036.6 798945.5 822942.9 0 1801129.9 587018.8 618060.4 788292.4 508539 0 746430.6 502597.7 782818.8 574944.8 845852.5 438726 301692.3 346681.4 458440 319806.8 243459.6 512414.2 960466.6 372411.4 713494 464882.6 679874.8 1072959 1256466.7 1189989.1 462725.1 294542.6 633496.4 791751 3590048.5 583692.3 606520.7 731824 2910557.8 517676.1 635459.7 637103.7 689395.4 479068.1 239870.2 747045.8 543864.3 328923.5 314110 449299.2 1100658.4 1145836.2 704028.9 683772.4 728544.8 788959.2 465180.4 661165.2 776168 406060.3 484579.3 729867.8 511368.7 480558.7 561424.1 297161.6 434077.9 537006 0 457927.6 1016130.3 615304.6 767113.8 744124.3 642812 877908.4 789410.9 846626.9 769157.2 1019278.2 662754.2 766956.2 793646.2 506562.7 605787.4 874905.8 668405 726879 831177.3 682238.1 588711 539669.1 864285.4 721276.6 359609.1 564056.1 422094.2 958469.1 736070.8 767014.1 750374.6 304509.2 1369147.1 730915.7 534740.1 691820.3 661808.3 763757.3 713202.7 722600.8 639289.1 657260.9 661319.6 0 808810.6 515654.9 517151.5 1054614.8 383731.9 475083.1 725985.2 4584241.2 1129982.1 952467.8 918803.4 697436.2 1242203 0 503567.4 395384.5 492323 187993.6 931717.4 851335.4 351146.3 553859.4 434617.7 363229.9 362880.4 1651658.2 369279.1 169091.8 160380.6 99111.7 990578.1 1379645.3 1070481.7 1057874.6 461873 1494335.9 373105.6 1306534.5 992026.1 1583957.4 1005942.9 506531.7 1362709.2 613760.4 211045.2 899104.3 1056690.1 521566.7 724180.9 885938.6 647804.2 450972.6 438364.9 447127.2 588607.9 1039067.3 949792.6 486236.5 1528888 1395708 933896.8 939723.3 907516.1 800418.5 1072761.5 306163.8 602507.2 1080777.8 486915.1 606042 1213677.8 376111.9 431106.3 308857.5 636289 1022592.4 1029240.4 812858.1 1309100.8 363913.6 184809.4 590004 235834.3 490159.9 1200470 1058238.7 803102.9 1248632 1264530.7 1240372.5 650805.2 434465.9 371745.7 3346274 328528.8 440030.1 0 471467.9 326197.4 707769.2 590408.8 246410.4 347894.3 766747.2 383295.7 699950.9 696644.6 872436.2 1068015.6 139.9798_83.7 C07515 Halothane M+2ACN+2H Unique InChIKey=BCQZXOMGPXTTIC-UHFFFAOYSA-N 139.9798 83.7 4 139.9879_93 35285688.1 54892879.4 41001947.5 33173732.8 47675324.9 63253078.2 68909465.3 66938585.3 67175242 59298648.4 53284773.1 65299881.6 59786688 63989752.6 51991005.2 49342768.5 60475869.7 52638044.8 48279536.9 48361639.1 58294273.7 50375852.5 51417831.7 56950007.2 47117093.9 37692236.9 18381462.6 48397933 45404591.5 46209197.3 48824137.2 49263140 45981270.3 32090548.3 45476817.1 32545832.6 46954048.4 44115523.6 48399869.8 44942064.8 48846764 51874020.4 46793792.7 48751522 51867551.3 46932278.9 46108074.2 51228953.6 36493925.2 31774651.5 17843446.2 20674445.3 24693253 25223744.4 35802742.7 46025911.4 46242988.8 47216296.3 51320797.2 49146610.8 55167874.7 53240069.6 46614838.2 49073140.9 48836386.6 48426568.5 53634571.9 48157699.2 55009259.9 48790750.4 62640835 61224565.1 49384489.6 63242574.2 24998744.2 25804615 38115553.3 50528054.2 45213630.3 48572907 54630742.5 52865057.1 53896559.9 55836670.3 51203806.8 54521485.6 55255369.8 48490618.3 48444436.6 47474247.4 50765252.5 56414116 57622861 47134887.2 52456843.6 53631864.1 48535926 31326858.8 27163454.9 15414396.9 17469441.4 20595144.6 14401976.9 38557993.5 42418044.4 47596950.9 51115453.5 47033783 46896688.5 50221425.3 45262354.6 46100267.1 56738776.7 50810772.7 52946325.6 53479797.1 53915824.6 52291345.7 47831644.1 51438733.1 53951966.1 50798546.7 52758831.7 37978619.9 44853053.2 55134597.3 48767357 56587551 52453477.1 59671056.7 52899568.2 55587934.2 53773997.3 52706988.2 50180795.4 52192210.8 49504001.1 43380439.5 52227798.5 56135521.1 54912696.6 51736725.6 50675280.8 52697409.7 50105489.1 48635853.7 28597655.5 22725357.7 13203200.1 12230697.6 8665627.3 32575641.6 38892150.2 44014733.1 54304494.4 45658159.4 50429793.6 56795622.6 49972056.9 51840454.6 45979811.9 50818530.5 43758727 50750865.9 45408066 44357229.1 46244478.9 56281928.2 65373150.5 52722655.5 52669973 48012313.3 49726966.4 30756464.8 43804788.2 47703543.3 49049662.7 57784751.8 57974342.2 52690789.8 56883867.9 47207964.5 51331803.1 48458248 53662531.1 50200877.6 52343614.7 54389003.8 47854979 44959617.2 46331427.3 47847686 49382973 54025185.1 48701639.8 48999852.4 37381704.3 24676284.2 24030163.8 26009433.6 11129421.9 13242974.7 36608881.4 42097536.3 49889985.8 57245382.9 44759079.2 51630763.8 47329164.9 52572295.4 52291228.4 49811860.6 45690370.3 62493244.1 62255020.1 46734117.6 48605058.3 50739973.8 51632276.5 55130744.4 53326651.7 46682489.4 24309544.1 20743054.3 33440918.6 50119164.6 46624694.8 50984405.7 54459079.1 51636379.7 46012225.1 53210029.4 52045507.6 50392397.6 44399235.9 57568382.5 48261728.8 56520126.8 48081442.2 52988797 49545909.8 43493973.7 46240846.8 43127224.1 40049491.1 45010096.5 50239261.5 139.9879_93 - - - - - 139.9879 93 4 140.002_113.3 13677384 40266380.9 43395260.1 41908546 31999764.5 28432639.5 39869187.7 32723006.3 15649414.9 25032050.6 35097115.8 33439405.8 24767756.7 25477312.1 34012451 28240914.7 11458568.7 24120047.1 21217785.4 23637168.8 23506710.5 27373560.5 35560415.5 31997087.5 27185155.8 46305871.6 42836909.9 34212982.7 28764319.8 20809373 28601128.3 26985659.4 20973605.3 31552598.6 21064777.2 32836465.3 22718321.3 35132435.9 36324329.6 16556800.1 17144663.6 22341854 22905517.7 25495294.9 26875294.6 39085972.3 20522383.1 23189357.4 36368871.5 35733029.1 40421502.8 42616812.5 42727744.7 36238891.9 21270551 21614261.8 24336141.8 20329128.6 31163560.4 29390572.5 11470338.6 25550752.9 28497747.3 30922025.7 29015341.2 24218154.9 22902375 27143428.6 22509715.1 25975395.3 24473097.4 29858742.8 32293819.3 30150722.2 61558429.4 35758873.1 27767690.4 30871458.8 28685531.6 23355628.4 28757121.6 32850998.6 34477399.4 31707204.1 31114876 19436262 26115410.6 29432273.1 26078377.1 29003058.6 35669051.1 21665496.9 25869347.9 32534558.5 29385600.5 33559496.1 30457211 49738321.1 51949356.4 49985747.9 53099973.1 59051933.5 61729432.3 39713976.3 31841400.4 34184331.1 28977260.6 25751669.6 27544932.6 26305243.3 30657124.7 20416326.8 26424206.2 21395172 25434446.7 25387124.1 23242252.9 26338002 29067356.7 24898752.2 29744446.7 26072228.5 18590024 32552231.1 24231951 23646857.9 24978397.1 22300460.5 28959049.1 27886001.7 29323982.7 24269240.7 25839070.6 23915514.9 21901751.3 28187798.1 28768372.7 20449937.6 25696739.4 29129109.9 27560542 22445742.5 28532084.7 20932878.9 24260617.3 29715973.1 33844408.8 39679117 45156653.1 19450908.5 50354430.8 20725772.5 29766583.5 32119960.5 33847915.8 31563645.3 14255963.5 38381886.6 20757671.1 27065570.7 23747449.5 22644936.5 26589984.6 23747300.4 27320645.6 15793060.2 20388726.3 26103593.9 27111586.9 33210001.6 28852129.3 30043984.7 34456449.8 55966228.9 24676324 30516624.1 28900521.2 39984170.5 27257865.3 31742891.5 30869469.9 25742567.6 31280239.9 24809208.2 32178911.8 26070538 24529482.6 22847038.4 23959776.9 25434141.5 23839500.4 28397364.3 23712952.2 22032635.1 26736570.4 30861203 46144846.2 24592219.1 37679398.8 39014223.5 34854166.3 31632789.5 22340871 23380579.2 29020287.2 28558844.9 29780193.3 23111770.5 24411439.5 17097804.4 23785333.9 26859030.5 23643803.2 30460890.2 26013962.1 26317558 22148020.3 19144560.4 22112808 26161814.8 28837862.8 34897954.7 63867180.4 52476801.5 34455412.8 27455644.8 26120499.6 30955158.4 29231227.6 28693972.4 28072613.5 22671059.5 26592812.2 29018596.9 10698671.4 23503274.8 24767257.9 31770278 30767323.8 26240478.9 31074008.9 36838885.7 34546423.2 49118080.9 41002166.3 37316820.2 29584273.3 140.002_113.3 C06752;C18247 12-Dichloroethane;Ethylene dichloride;Glycol dichloride;Dutch liquid;11-Dichloroethane M+ACN+H;M+ACN+H Multiple InChIKey=WSLDOOZREJYCGB-UHFFFAOYSA-N;NA 140.002 113.3 2;2 140.002_294.6 4470352.2 5470040.7 5030735 4517621.6 2976138.1 2763267.4 3273872.9 3417163.5 2989356.9 2411221.2 2763625.5 2755019.9 2600181 3002735.6 2038917.8 2880235.7 3647646.9 2178897.8 2137737.2 2373566.1 2821093.1 3675703.4 3464427.3 3348838.7 1935812.7 4941633.8 4303360.5 2938615 3137217.1 3193949.5 3221430.5 2978488.6 3119991.6 3052242.2 3975546.4 3282452.9 3688154.4 3863759.7 3305429.8 2331232.4 2981356.5 3648130.7 4384019.3 3688407.2 3808524.2 4277975.3 4370740.1 3378237.6 4192123.7 3753196.6 2669546.2 2632901.2 3067789.9 2822326.4 2265706.4 2953360.5 2862210.9 2775564.3 3126761.2 2997063.6 1556768 2352525.3 3119083.8 3005289.7 2920419.9 2410580.7 2842296.5 2984264.8 2636485.8 2678851.3 3814590.3 4305364.8 5469014 4126478.3 4268326.4 4155581.3 3944690.6 4104248.5 4437708.2 3635345.3 2809605.5 3174731.2 3778736.6 4186665.3 3647117.7 3942780.7 3819903.1 3399296.7 3521503.8 3713689.3 4674100 2840785.3 4119148.9 4241527.5 4436509.8 4980915.6 4741289.9 4934801 5212097 4913358.7 5629016.1 5714498.1 5215635.9 6035223.3 5269433.3 4577469.8 2618923.7 3009701.6 3201798.6 2985559.4 3334888.5 3228213.3 2796104.1 3392951.2 1540799.4 3195672.2 2757122.5 3201176 3207148.5 3390043 2986037.7 2307329.1 3197541 2883390.5 3222688.1 3121515.8 3317505.3 2855813.5 3247125 3258499.4 3355644.7 2868698.7 2483359 2937157.5 3351634.8 3396570.8 2944284.3 2927960.4 3148849.6 3496068 3223879.6 3374182.2 3317907.7 3480710.5 2552008.7 3775746.5 3453348.5 3124883.7 3153105.4 3421007.6 2322317.5 3944312.7 3966455.9 4512258.1 3791382.5 3873182.4 3447035.1 3710828 2628395.8 2023282.4 2417847.1 2526751.2 3508059 3464199.7 1984944.6 3059850.1 3578959.7 3770449 4022129.4 3302447.8 3436517.2 2608696.8 3567073.3 3735140.8 2040052.7 3381608.3 3221674.9 3352277.7 4027531.3 3265947.7 3825392.9 2385545.9 3677953.2 2626962.7 3355145.2 3311193.3 3680894.2 4058602.1 4277915.4 3946974.8 3814474.5 3812515.8 3149773.8 3720683.7 3725823.1 3990065.9 3372198.5 3182951.6 1762886.7 2455889.9 2395917.5 2426034.6 2626355.3 2701744.1 2978748.6 2845772.5 3043764.2 3045681.7 3153309.3 2744931.9 3020456 3085889.1 2824048.5 3054833 3120809.2 3282530 2874833.1 3142929.1 3014285.1 3128520.2 3789389.9 4783504 3787413.6 2389124 4726452 3593330.4 4914295.7 3780531.8 3521831.5 2854262.7 3249172.3 2426169.7 3339454 3671542.4 4120777.5 3142412.5 3150957.1 4547107.9 4709972.3 3842672.4 4112064.5 5719798.4 4863888.8 5904675.2 4569246.9 3738283.3 4366921.3 140.002_294.6 - - - - - 140.002 294.6 4 140.0107_234.7 2646136.4 8711257.1 29535913.4 4666477.7 1927794 1110083.2 1163963.7 1374752.9 1431135.3 1097352.3 771166.9 1299767.1 1374832.6 931014.5 1696825.6 1061378.3 1285990.7 1028666.5 1376762.9 1172583.5 1231154.3 1234562 1413793.6 1132840 1159699 6347842 20839658.1 3486105.9 801858.9 1468630.6 1899225.3 832740.4 1481410.5 1291705.8 1207585.5 993871.6 1237520.1 1794014.8 1180627.8 820386.7 1454601.2 1401101.2 924078.4 1501630.5 1232523 1052500 1036420.4 1439938.3 4102310.4 6508289.2 56609246.8 20018766.2 58854526.6 26224159 1613181.3 1683037.5 1437136.5 1011035.3 1035528.6 905344.7 1130016.3 1240781.8 1022463 1104911.4 743955 1356381.1 1247433.6 1119061.4 1547128 1240973.1 968183 1571035.9 896223.8 1795282.7 4491549.3 8113604.3 1785418.8 1803827.2 1405752.9 1323822 1302992.7 1415871.1 1889592 878967.4 959481 1371607.4 1118807.6 1077257.4 1012918.3 1241170.4 828767.5 1085030.3 747422.8 1038117.2 878236.2 1093505.9 810722.7 6105696.7 8176075.1 2012827.2 33524437.4 29616040.2 34968646.4 1143405.8 1350092.2 945525.6 438151.3 575422.9 490525.9 519534.7 142707.8 354173.4 0 439662 308629.2 654429.9 593981 172357 348946.5 310462.4 225027.3 623365.7 570578.1 13799167.5 855572.1 657590.4 1260620.2 464114.9 127327.6 419516.8 408737.1 542836.4 722753.3 960490.9 832165.6 865757.2 588684.1 1205751.6 339887.1 411004.1 753290.2 764371.2 381505.2 643719.6 845661.3 535019.9 28075084 21447966.4 8281160.9 18508217.2 29282010.3 3010946.9 994739.4 2250910.3 642345.9 779209.1 1469695.2 575810.1 827765.3 709024 663770.3 438327.6 1210856.1 998980.8 0 1694642.5 812912.2 974944.4 1357988.7 1286364.2 0 827323.3 2005039.2 13406194.6 5190081.9 1556336.2 1253297.9 1623349 706881.5 1160603.3 824842.9 792954.5 501690.1 1363270.2 717137.8 1052823.3 1062970.4 850667 1256975.4 1377223 617811.5 1381524.7 1193309 810467.4 1007137.3 778867.6 12598098.7 546282.1 48833916.7 0 21238278.6 38044345.1 2222114 1027688 202584.4 780708 725024.9 813271.5 689526.8 775943.9 522477.3 526123.1 720464.4 579476.3 488087.1 142843.4 564052.4 610633.8 1106705.5 0 11066.7 262175.5 27531730.2 18550774.1 1184459 1178094.3 975747 528199.3 1034018.7 597784.3 0 0 0 280962.8 1031562.7 326335.9 200342.2 0 139166.6 68664.2 401737.8 116551.3 0 13793634.4 8001299.9 34513130.7 893710 140.0107_234.7 C01041;C08055 Monodehydroascorbate;Monodehydroascorbate radical;Ascorbate radical;Semidehydroascorbic acid;Aminosalicylate sodium anhydrous;Sodium p-aminosalicylate M+H-2H2O;M+H-2H2O Multiple NA;NA 140.0107 234.7 4;4 140.0147_292 3888469.8 8216445 6565494.1 4767659.3 5096426.9 4477792.1 2496073.4 3769786.2 2409142.8 3953327.5 5001987.1 4375242.4 2483961.6 3956705.1 4971623.3 4829145.4 4195094.9 4127341.5 5735026 4616170.8 5679678.2 4627502.1 4725532.6 5107522 4717660.5 7657468.2 7622602 4601699 4754927.9 2702731.2 4543585.2 4647330.2 5796408.6 6124995.1 4444754.8 5256315.4 3424543.7 5728976.1 3127172.7 3850804.2 5204411.2 4310606.1 3693190.6 5374951.7 6062182.5 5078486.7 6553610.6 3973726.3 7075073.9 6175480.1 7022791 5878420.8 6030412.6 5170938.1 6399995.3 5206524 6954901.9 4961142.1 5786780.7 3870061.3 5967432.2 5318508.6 5720523 5000247.9 3913350.1 5492342.5 4424501.7 4361185.1 5504189.5 4488028.6 5216143.3 5288585 932214.4 4524339.2 6266951.5 3944671.1 5047702.8 7159781.2 4209809.8 6375835.3 6003811.4 2474666.7 4541325.1 3176362.3 4301565.8 6074566.1 3992983.8 4308347.5 4594853.7 6233605.4 1278138.2 4786381.2 5495980.1 3007568.6 4038918.3 5505098 4938365.9 3225228.3 6351462.5 7201336.4 7305103.4 6806039 5980563.7 8273573.9 6330119.8 8117143.9 5328441.1 4421764.7 5799697.3 5837920.1 3987976.8 3149753.7 4374199.5 4032951.1 3893977.8 4344588.7 4133264.7 3488127.1 4708918 4943420.8 4881812.5 3291477.4 4839264.3 5069867.9 3704018 5468691.3 3575885.4 3355047.8 6198101.2 4250841.1 5046903.7 4593949.1 6089321.1 3896980.2 2095586.2 5846191.9 3564096.3 5010357.9 4242703.3 4882978.8 6477233.1 6250739.9 4003381.8 6001201.1 6749519.7 6109382.4 3326811 3291132.9 5618078.5 6601980.5 3942192.8 4397978.1 6255785.1 6283704.9 5630955.1 1515054.1 4750147.7 6613549.4 2389136 6396258.9 3874822.4 3692975.3 5183747.1 4432761.6 5925636.3 4246756.8 3517594.7 5197082.6 6902838.7 3276720.6 6531570.6 4509519.9 6213690.5 5527873.1 5624694.5 6186672.8 4946572.9 5779173.5 6534741.2 5524710.1 6781870.1 5480419.9 5392917.3 4438270 5227921.4 1830328.5 4586725 4458449.9 5782892.3 4332186.2 2711869.9 2543702.2 5598814.1 5986517.1 3363629.2 4601912.1 3672750.5 3645295 6248459.1 3976006.7 5839118 4630281.9 6208973.3 4741600 5688209.2 3710118 6809883 4371240.3 3985779.2 6126494.2 4783010.7 5876648.4 4270398.3 2386656.7 5969191.5 5646836.6 4944286.7 4421407.1 4254124.7 4956315.4 1367481.9 4890568.7 6283488.5 5791872.6 5054489.3 5681346.3 4594967.3 4513952 2963656.7 4796158.3 5237008.1 3862479.2 4955936.1 5016545.8 5983658.3 4486928.6 4153515.6 4068708.3 3032048 4545679.9 5982076.6 4992376.1 1943262 8374570.4 5286269.1 8028399.4 4383025.1 140.0147_292 C01857;C19557 Thioacetate;Thioacetic acid;Treosulfan M+ACN+Na;M+2H Multiple InChIKey=DUYAAUVXQSMXQP-UHFFFAOYSA-N;InChIKey=YCPOZVAOBBQLRI-UHFFFAOYSA-N 140.0147 292 4;4 140.0213_124.8 68953515.1 184479699.3 148153388 150346690.9 80956212.8 80160295.4 79856849.4 99078262.2 74125806.4 67931764.4 83194674.8 75298789.3 72637438.1 80247539.2 64205653.5 70696131.5 72912250.8 80241579.7 82072573.8 71524569.3 72123745 57718517.7 54783365.2 55667983.8 35641811.4 131568501.5 133979468.9 88082292.8 55767565.5 61831442.1 71170081.9 38006342.7 80064202.9 71966118.2 63601538.1 65507285 57547262.5 69801672.1 60559310.1 49824805.2 51033931.5 47681150.2 51506567.7 82049860.4 57171682.7 63261035.3 78664425.3 60713116.2 115603015.8 120834274 172370391.3 167470948.5 194582282.2 137091485.5 72703141.4 61627524 63620589.7 66288481.2 49575352.6 64420077.4 63374794 68381236.8 63116998.7 69735299.5 64645373.8 65332796.5 69013635.6 66218430.3 66890508.3 71023136.9 65673870.5 68757662.8 70760750.4 65967234.4 146388780.9 162095277.8 67454359.1 70099140.7 68037692.5 65102613 65800153.9 66161249.3 64666822.6 71435457.2 65799569.1 70657973.2 70304580.5 61919838.4 68010988 67011682.3 68740350.9 67489953.3 70295263.4 70759720.2 72038462.6 70198906.1 75118142.7 126982151.9 115710199.1 185809998.4 198754689.5 155593667.3 156620558.4 92219836.2 89518860.7 97267156.1 83927147.8 69897511.6 57096341.5 59707678.6 66420731.5 65282159.9 57166000.9 63987116.4 62759539 61801612.1 62354071.6 60817172.9 60248064.6 59802444.2 64086145 61582775.9 55462145.5 120218642.5 62171885.2 71783161.5 59542865.9 59638600.8 65899005.8 60997968.7 67203851.5 61464890.5 62348164.4 61040726.7 70155430.4 62384515.6 65509365.3 85330010.1 70794462.6 72239817 65827957.7 69136904 64514721.4 67551237.3 67979184.5 69121903.5 122506498.8 128132786.7 182475565.7 140897769.5 175831294 85208758.4 58665452.2 77817558.9 63548369.3 50906920.7 81514271.1 63185147.1 83230645.8 67886689.4 53014260.1 65739251.3 73585132.9 86836926.8 65544824.2 59236756 75946273.8 68314831.9 72303105.5 74482443.5 75342407.7 69105616.6 64183653.5 195932542.5 99305404.8 66323337.9 64413957.7 57000964.1 60501009.2 77574366.4 74679763 71471554.7 75683090.7 61797258.1 60784231.6 77955985.7 78957209.3 65546084.2 64303480.6 61208175.6 65367635.9 64059178.2 64320578.9 88192821.6 71755764.6 66490239.8 111280999.6 85217079.7 175880129 154586673.1 139611895.1 126033335.9 63257428.7 53870270.2 65230224.6 57857016.3 58960060.8 58619383.9 49976532.2 56674768.1 49407809.8 57289954 58590346.3 66240297.6 63285007.4 60304609.2 63473121.9 63325795 57907505.6 68810165.6 71054748.8 78090340.9 206439317.3 173171205.4 74135955.3 71922239.7 73184804.7 73155547.9 84386949.6 71204952.2 66178946.3 71288402.4 67567657.7 73722374.9 79926699.3 66126642.8 67869059.7 68474701.1 77903493.8 70539288.7 70629364.8 68476721.1 92791511.4 118662765.1 116393883.2 124633219.3 76431668.9 140.0213_124.8 - - - - - 140.0213 124.8 4 140.0213_297 34078771.5 63540176.9 52500879.8 38023165.5 37069412.6 36909134.8 38588131.3 37080709.7 36188384.4 21766010.9 35376611.1 36331500 36612550 36046788.6 37030154.1 37901744.2 36798514.6 36654502.9 37972368.5 37360666.8 27903804.6 35409136.1 36999447.2 37023424 37211158.2 42254484.3 42608715.1 38894779.9 36755438.4 37600932 40878332.7 41180280 28304518.1 40859469.4 33605523.2 31395643.2 41157044.7 41913517.6 42205667.9 34642632.3 36951018.7 37701134.3 20879068.8 39509547.1 41684843 41290240.3 43526604.1 40809516.9 36200764 55986794.1 50954242.4 47827967.1 47751377.8 45090998.2 41200506.6 40603936 19537652.2 42235355.7 41093142.2 32852651.3 29897670.6 41056526.6 40870410.8 34054962.5 39907760.5 33444665 40625233.3 33979694.3 20980257.4 41129136.8 42278793.6 42782370.5 44088092.7 30553015.7 45260760.2 44911999.2 44402831.5 42502531 32450172.1 41646201.9 43771743 24219586.9 29413031 31777370.2 22578915.8 33055875.8 44330735.7 30252555.7 33039368.9 43012539.8 34910969.9 43290748.9 35245164.3 41493789.4 43382000.7 43936545.9 44517890.2 44620827.4 47560494.5 45593388.8 49707920.1 47981498.6 46803711.8 55535134.6 49902040 50499120.8 36052215.9 39511645 40696227 27688012.4 36648336 37822387.7 36820012.6 39577589.6 38116293 40019584.4 41451683.8 41166927.6 38026720.2 39561268.2 38432740.4 29959325.4 40160605.8 40705530.2 19352549.3 40010416.2 30709915.2 30839719.3 44401680.3 30872820.2 34317906.3 32156822.3 42329363.3 33003079 44167275.6 19370060.9 43976811.4 42136840.1 33905803.7 41663732.7 42189113.5 31402261.4 42576517.2 43883931.7 34853474.6 30243365.2 29976955.9 39466537.1 33052938.8 44831463.6 44772824.4 46544206.6 40931001.6 44114505.6 40725462.4 31100311.9 44225289.3 30002000.9 46546065.3 44104374.4 42847611 34264416.7 42370217.6 44484619.2 31177774.9 39580374.7 43822212.9 44659681.9 32244763.1 45130879.5 43799841.4 43741688.5 43976556.7 40273613.2 46380448.6 32320306 41573039.1 38425368.5 41129070.8 38234674.6 13133683 29119288 44092959.5 39575343.3 32407177.1 40254161.4 37069005.9 44126272.7 25952063.8 25137735.5 39270602.8 28381496.1 39635894.8 39799523.5 38901696 24726150.8 38367557.7 39084003.5 38791284.8 43342210.4 42407193.1 41334561.3 28681011.7 38802266.6 39357750 27976115.8 39540131.4 21795938 30616400.6 26815956 38509697.9 38384365 40599507 38896404.2 40448131.6 28521128.9 40086824.9 28236316.5 39542494.2 30294622.3 39386472.6 40159348.1 41961377.7 42994447.7 16071177.8 42478620.5 42723194.6 31767669.6 36858375.1 41334719.7 40967452.8 39654005 41607782.2 41639935.6 48756982.2 35355241.9 29735501 42636020.6 48139209.5 43440484 45750513.4 45193575.9 30368751.8 48924948.1 44964614.5 42805909.3 45452218.4 140.0213_297 - - - - - 140.0213 297 4 140.025_98.8 1370113.3 3879401.8 2839075.7 3292934.2 1055136.3 1223327 1047724.1 733798.9 820405.4 817090.5 971734.9 851290.5 707739 750397.5 965178.5 736758.9 852759 1016035.9 973745 691580.1 1343570.9 893456.4 633376 1210303.8 876402.9 3688438.2 3945658.1 729925.3 1205010.6 763190 831194.4 695979.6 1203882.1 1235585.1 1257391.1 1388605.7 1068214.5 773656.2 912460.1 882014.8 854318.5 948645.4 895396.9 825084.5 1385207.7 1365584.1 1277745 1035450.9 2553821.6 2224765.6 5436348.3 4770785 4499836.1 4734162.1 0 884777.1 1013974.1 1072763.9 909052.5 942539.2 1066620.2 988197.5 1174036.3 1053696.2 1299932 1103633.1 911755.9 897687.7 928244.7 1226715.2 816149.8 875701.8 882162.9 1007270.3 3824492.1 4176411.3 938639.8 1193876.1 992490.8 1053187.4 969481 1338662.1 1413597.2 1076466.2 913156.6 909513.3 842604.5 987291.7 903194.2 762430.1 971646.6 798813.9 696449.1 831063.6 1072094.8 1091546.2 1013306.5 2196569.3 2274701 3749499.4 4488030.1 3049750.4 2810111.6 1007210.4 866730.4 875352.8 871393.5 856465.4 957346.4 1126500.2 1288188.5 1243769.3 1045124.6 1035424.9 1070640.1 934693.5 962889.3 817264.7 958556.2 904209.3 1051459.8 1192459.5 1004681.4 2532693.2 1215854.9 991455.2 978745.2 993183.6 915424.5 1064274.8 695209.1 924617.9 978059.5 1148770.1 639183.8 819829.7 945909.3 1318975.2 930958.7 995209.8 1057670.6 963154.6 1105434.1 780163.1 1179894.9 1381090.1 4140492.7 3686664.8 6220330.1 3219568.7 4040222.2 494111.9 456948.8 565880.1 790866.2 650079.3 614415.9 1201435.7 642948.2 892448 731817 1042629.6 905525.1 978802 982671.3 1663134.9 962807.7 957429 1300219.2 1027508.6 890036.2 1292854.2 874713.5 5396571.9 926161.8 863417.8 1042258.6 1399795.4 1034017.3 1493201.8 1396289.6 1379512.9 949253.2 1026511.8 1262560.7 1074408.2 1372379.3 901346.2 1537036.5 1115052.1 1264699.3 1142650.1 1344399.9 1030442 1013707.3 1015864.4 3188084.5 1636882.1 4546802.7 4798194.3 3062040.2 2969115.6 1042820.5 922851.5 1199079.5 1427195 977350.7 878814.4 1210186.4 805233.4 1246763.5 1243734.6 309953.2 1231367.4 1216786.5 1329498.8 1278366.6 1275617.9 811572.1 1050997.8 1086852.2 1138428.1 4850376.3 4992713.3 1124423 1069959.2 1016206.3 1112010 770696.9 962019.8 1046981.8 657135.7 767014.7 945803.3 797728.7 646671.9 1089238 1423414.7 950473 694954.9 837660.1 614751.5 907516 1695040.7 1539862.6 2481883.5 753763.1 140.025_98.8 C06933;C14415;C16551;C16558;C19316 Cyclophosphamide;Cyclophosphamide hydrate;Thiourea;Alcophosphamide;Alcoifosfamide;Allyl chloride M+2H;M+ACN+Na;M+2H;M+2H;M+ACN+Na Multiple NA;InChIKey=UMGDCJDMYOKAJW-UHFFFAOYSA-N;NA;InChIKey=JOAQXFLTMDRBOD-UHFFFAOYSA-N;NA 140.025 98.8 4;4;4;4;4 140.0277_98.5 3948441 5948415.1 3130643.8 3522889.4 599264.8 382060.4 298108.2 1116246.1 402203.5 557640.5 248650.1 549349.7 3790438.6 1146328 483452.4 2642867.8 119335.4 332735.1 5638469.9 801413.1 161794.6 462895.8 0 406280.9 437810 5149385.9 4931418.5 2191803.8 597003.4 0 209915 597045.3 842596.9 486074.8 1131615.5 0 295821.6 143861.8 158980.7 0 272028.9 0 6417783.9 1020658.2 714277.9 1004600 857379.6 442046 2436760.7 2770316.1 9590741.8 9737863.9 9256753.7 8036440 502822.7 640013 782124.6 827836.3 652290.2 534623.9 751427.3 0 833725.7 724753.7 998215.2 829051.1 631982.9 556746.3 1093679.2 918794.9 0 557572.5 618728.3 617034.9 6262109.6 6458810 752161.8 945884.6 714674.3 653722.6 608210.1 1028998.1 1004159.4 783992.2 512472.4 735206.6 572787.7 1284654.9 1588669.3 880766.1 917837.9 503628.4 0 3331739.2 720505.2 778175.1 733796.8 3100607 2769032.7 5996051.3 8830366 3912999.5 3381107.4 1227857.7 341013.9 1251018.6 594372.2 541497 471884.2 892959.5 740419.4 988880.2 1003804 482724.8 815051.5 470293.3 456274.2 557283.7 367663.9 488606.5 1220399.7 743209.4 599896.8 3776391.9 807981.6 425439 1562786.7 1399663.5 512840.4 575624.3 2621721.1 422329.2 1649224.3 761840.6 2994479.7 0 580524 0 430962 770784.5 582783.4 610746 849031.8 653591.3 527228 1078565.3 7317263.2 6238244.8 11204940.5 4610198.6 5469379.8 184521.6 0 0 0 0 0 0 0 359847.1 0 343746.9 0 0 0 520148.7 1203013 448217.6 2373087.6 257433.6 5069843.9 610382.5 268325 8092249.4 248963.7 766478.4 765364.4 877011.6 594827.5 1047127.2 1737915.3 644403.6 75780.9 1058167.4 1644201.9 1702987.4 0 4625601.4 735220 0 445854.4 252574.7 2209300 303490.9 588756.1 467230 3908918.7 1327409.5 8151610.5 9213112.9 4355645.6 3982969.7 684308.1 2387681 902790 967382.2 388022.6 2380378.3 631196.9 345214.5 461633.3 706799.1 0 694680.3 496041.3 738263.6 566732 709485.3 0 395095 913656 420998.9 7778040.2 7339443.1 744812.4 703975.8 1787679.7 630381.1 567337.6 546959.3 751290.3 45555.4 227347.4 319254.5 0 328159.7 414123.1 908952.9 189203.6 849903.7 359432.4 0 5718990.1 1387639.7 1162053.6 2718355.1 3901434.1 140.0277_98.5 C18746 Methasulfocarb M+H+NH4 Unique NA 140.0277 98.5 4 140.0444_53.1 1495363.1 836102.6 4821426.5 1509840.1 2189227.5 2720279.5 949209.2 850055.9 789914.3 3031882.3 1635415.2 2363585.5 1513149.2 1062394.9 1205462 1505416.2 1018801.2 1085244 647529.1 947678.8 1006052.8 3104129.8 2091616.8 999324.6 2150783 2390927.4 1329432.2 1044206.6 2907494 895531.2 3107018.9 1026441.9 773056.6 1436383.5 7641785.8 1038125.9 963946.1 933788.9 928290.3 1686426.4 1772761.4 1827480.8 1279278 2110282.1 2061312.9 1656742.8 2291327.1 2358019.2 1930444.7 494714.1 908320.2 0 2907505.9 1693431.8 1474596.7 1365736.5 1623975.5 3675285.6 1407350.6 1268050.2 1034342.1 1547521.3 1037411 1461558.5 1021337.2 1109081.4 1346035.6 1264038.8 1756838 1079463.4 3680137.1 1070555.9 1340092.5 1296418.7 701754.3 5436471.7 1632268.2 1485590.8 6375573.1 1312981.1 1430320.3 1275488.2 1054133.5 1415160.4 1546179 1226126.1 1708441.1 1382554.5 1210094.4 1223482 995037.1 1513392.5 1047459.8 1099341.5 1488851.9 1524655.4 1700330.1 4144956.5 400504.1 0 2732294.3 2831511 2911382.7 686982.5 1330239.8 1197100.6 3359148.2 1131788.9 3241622.2 1136432.7 1117247.1 1508381.1 1278575.5 1252247.8 1122367 1534541.9 1182466.3 1418618.4 852636 1140289.4 1281969.6 1298473.5 2312279.9 4747616.6 1295167.2 1298481.6 6388064.5 1302505.1 1290679.1 1179397 1143733.5 1120215.8 1142937.9 1085477.8 1608266.3 1018586.9 1010455.5 0 816384.3 2897110 1768990 872710.9 1964361.5 1889266.9 1166143.3 833015.8 3416668 1321062.5 4697354.1 3530250.7 1166848.4 556236 6297373 825110.6 682961 3426070.5 1492272.3 1434609.5 1661605.7 1260471.2 1109801 1378603.7 1259325.4 1252586.5 1026626.4 4256337.8 1482341.9 1173772.8 1806278.3 1441048.1 1481204.2 1189178.9 948534.6 543305.3 577322.1 1455666.3 1721481.5 1095240.4 956763.8 1298807 1201935.7 1214719.2 1439290.1 2961020.2 1480362.7 1500992.8 1254569.9 3281275.8 1496914.2 1458455.5 1437728.8 1451876.7 2283262.5 1238563.7 1022081.3 3089587.4 570693.1 4588038.4 4536406.4 0 2651879.4 1579130.7 1180148.2 1146499.9 1316642.8 1499520 1243789.4 1559800.7 1288414.3 1941151.4 1379167.7 1421634.5 820826.9 1349489.7 1617288 1508370.3 1439135 1330507.4 1670356.3 1273612.8 1353882.5 1131064.6 684401.5 855411.6 1707783.6 1577709.6 1199005.7 1655456.7 1953044.8 1737191.1 1444276.3 1199736.5 1495223.1 1816168.1 0 3987624 1772133.6 1071658.2 1260980.6 1483014.1 1254244.7 1157073.9 1529542.5 4269226.3 670096.5 8012763.1 1568625.9 140.0444_53.1 C00581;C07044;C19178 Guanidinoacetate;Guanidinoacetic acid;Glycocyamine;N-Amidinoglycine;Guanidoacetic acid;Hydroxyurea;Hydroxycarbamide;N-Nitroso-N-ethylurea M+Na;M+ACN+Na;M+Na Multiple InChIKey=BPMFZUMJYQTVII-UHFFFAOYSA-N;InChIKey=VSNHCAURESNICA-UHFFFAOYSA-N;NA 140.0444 53.1 4;4;4 140.0683_64.4 550938185.6 393768608.6 398845670.6 392700453.1 338967869 339660145.3 376020042.7 340914296.7 572666680.2 539100589 246047036.7 396379836.7 303546954.4 377452045.5 287163059.1 256967627.6 332474402.6 378391845.4 750358676 540581706.5 847194927.4 395097681.3 322887925.6 479084020.1 318293518.2 408571898.9 379123596.5 743050629.1 434871860.7 233329780.6 368144182.8 266925547.1 442204517.9 728824811 510413683.1 407710774.1 505110625.9 312587086.6 309894774.6 280647224 382146150 356517409.8 286072098.7 481221403 584156095.1 374733104.9 290201604.3 267582116.4 342389072.1 346630493 363726706 422484439.1 527359181.8 499385905.2 402999536.3 270539345.4 410049801.5 437261279.6 302710208.8 461376125.2 492437540.8 414068253.5 307342948.2 401266083.7 509245825.9 482190517.9 330382839.1 372749146.6 346679378.4 414764466.2 350345711.3 340491213.4 908024057.5 537977988.3 451231810 451777046.2 317037843.4 1031051549 344526024.5 398627905 487512210.4 471749033.9 638313487.5 231747170.4 328473564 345303118.5 330525885.7 391430967.1 427358161.1 279866171.8 357900219.2 436621208.1 354042090.8 422940638.9 234571538.5 339952601.4 377371531.8 332654548.6 351742164.5 375451085.8 317315467.5 337230172.2 322449117.1 394593618.5 380687907.4 365937855.5 389298552.8 433102470.5 435270536 526367377.9 334311451.3 415164340.5 507017704.9 751890806.5 342232142.3 346873909.3 489088191.8 228010608.9 385472093.9 247346460 337564135.5 367688764 287585258.4 359375185.1 388110474.4 325726289.5 802670297.3 366246572.5 330394594.6 398951561.1 252631805.9 576934069.5 493380658 423346044.4 247636476.9 630458742.7 282463814.9 427516688.1 339620222.1 408649148.6 406352862 443781151.8 362041627.3 329680578.2 470401504.8 648183669.5 627721864.4 600812458.8 456252480.9 316157622.7 432888268.8 141318070.4 389146001.2 550749904 461789729.6 363181588.7 289648477.6 543356042.2 451165639.5 315748651.5 367940328.2 430453988.9 312028572.7 610198799.3 600073287.5 616180275.8 559858092.1 195416620.3 427692661.2 362597808.7 498132014 585300966.7 464462838.2 467790031 167603689.7 416451322.6 395670420.5 487524361.1 684644250.2 610864435.4 380675231.1 506242674.8 157051648.4 362220143 195549257.7 486495538.3 400850458.8 470852870.4 632043388 423708084.5 369571174.6 407586623 404444371 216206002.2 434126012.6 486786132.5 418719286.1 196376257.4 262320166.3 385681823.2 377696956.2 366171380.4 539914691.9 140967061.8 556390705.8 508525332.3 306639257.2 534115647 509408134 729578096.4 413392158.2 398953769.8 526471276.1 568102279 386575218.6 546023166.5 502769294.2 456033403.1 353610768.5 537848775.6 350836987.8 380419966.1 393701813.7 425523381 279997366.9 360454215 551539758.2 343078657.4 132137227.3 384027915.1 385374352.2 351883124.4 336761430.8 113460400.2 268413056.9 428438880.6 464619371.2 310803843.3 622959254.7 380424447.4 481120680 323482788.2 316079979.7 318352469.7 256798158.9 288601503.5 409070024.9 140.0683_64.4 C16436 Valine M+Na Unique NA 140.0683 64.4 1 140.0719_21.8 2839512.7 1696687 1898149.9 2008199 3404478.4 2129491 1925844.1 1971643.9 1873254.3 2089646.1 1966149.8 2093804.7 2261952.2 2183765.7 2239179.9 2308561.3 2013857.6 2329361.8 1971275.8 2127800.7 2560022.9 2072745.1 2184398.6 2212922.9 1941782.9 1877730.1 1682440.9 2140341.4 1954198.3 1898735.6 2162167.1 1986704.7 2009002.5 2219622.4 982095.9 2063399.1 2278511 2433581.6 2147912.1 2559521.7 3020375.6 2242824 2319316.7 3393874.7 3768219.1 3619333.1 4031424 4311333.8 1593752.2 1592683.6 3369848.4 1514855.9 1073533.5 1827530.4 2834434.4 2471249.6 2555572.1 2881721 2161660.6 2686895 2126631.1 2242287.9 1776466.5 2414719.5 1992625.9 2666145.8 2070659.2 2918326.3 2477348.4 2900789.7 2867983 2814917.9 2532536.3 2487954.3 1951848.1 1775664.8 2703663.6 2473208.5 3054536.3 2645413.9 2529850.7 2122542 0 2484999.6 2895607 2159516 3087499.8 2336895.2 2841361.3 2388314.7 1487342.3 2864258 2965354.6 1918986.6 1896747.2 2909974.4 2744885.9 1817293.1 2447294.8 1968252.6 1558571.5 1383478.5 1440946.2 1185723 2687794.4 2254365.2 2637425 2547867.3 1818430.3 2435022.5 2332296 2127875 2219247.6 2489019.7 2706255.3 2491661.2 2644608.5 2340201.6 2680914.4 2444484.6 2599682.3 2617194.6 2844764.1 2905254.5 2538851.9 2475536.2 0 2544740.3 2121911.4 2815748.2 2612785.9 2295191.4 2821120.1 2523925.2 2856470.4 1840556.9 2217436.2 0 1886299.8 5113422.1 3333621.7 2078354.5 3134895.9 3210527.4 2336849.5 1342598.4 1925644.5 1395845.1 1810097.4 1909580 2102097.4 1803110.1 789673.3 1378263 1307768.6 1083607.5 2936798.7 2335998.1 3050434.3 2552478.9 2152639.8 2737042.4 2710202.5 2940515.8 2648585.6 2178116.1 2498979.4 2735991.3 1368617.5 2795605.8 3025111.5 2838907.8 2889572 1767331.3 1569707.6 2367744.7 2898628.9 1928277.4 2009943.3 2297664.3 2925778.3 3020177.5 2074534.5 3147443.1 2494303.6 3036748.3 3270264.9 2957599 2859763 2642470.4 2838471.1 2992619.8 2731330.8 2669156.7 2188776.2 1729596.8 891680.6 1828694.8 1828701.4 2289643.3 2302837.3 1018753.6 2129343.3 1262425.1 1529890 2375812.9 2101249.3 2692281.4 1300015.4 1778007.9 2905676.6 2554621 2258549.6 2377891 2675700.6 1815203.2 2897519.8 2659110.9 2636621.5 2927103.2 2709966.1 2877820.8 1866685.7 1261254.1 1841612.4 2839714.1 2122024.4 2619572.9 2313230.6 2519633.7 3154231.2 2778544.2 2766753.8 2810289.7 0 2927667.1 2360757.5 2815327.2 2019779 3095123.6 2894776.4 2625483.1 2840398.9 1464480.8 1407039.5 1766496.8 3192119.7 140.0719_21.8 C12110 Gabaculine;3-Amino-23-dihydrobenzoic acid M+H Unique NA 140.0719 21.8 3 140.0819_20.6 562101.5 1226179 846111.5 640779.2 137490.4 0 379229.6 2683239.1 0 0 448241.4 0 0 747575.5 685332.3 121882.7 0 98912.1 806657.7 230894.9 0 0 290089.3 122819 0 831458.3 1130654.5 2862286.5 500280.7 391169.3 375788 1959492.7 1628084.4 1080655.8 0 1008508.5 0 0 114605 309487.4 0 0 1834622.2 0 97287.6 134114.6 106140.8 107718.4 791949.9 722055.3 698967.6 0 0 1149987.3 1300486.7 0 1330495 1507526.3 68587.1 815595 116541.4 1280977.8 1684755.9 0 23807.8 914051 25954.9 1216858.1 44405 1626817.7 1017165.9 38103.8 51472.6 0 996671.5 898994.7 0 0 56431.2 1587324.4 339215 165861.5 0 9037.9 13451.9 506490.5 450425.6 46228.9 1016406.9 0 1273982 952024.7 1250943.6 55225.9 0 30985.4 0 1089144.7 1978891.9 756744.6 1590617.1 737035 1210496.3 0 0 0 0 773940.2 0 445348.6 112794.1 112972.4 457065 0 724064.6 0 919118.6 116109.2 337134.3 281741.3 0 671446.8 378537.6 0 0 289601.7 1492172.9 1332001.6 1147162.5 114293.4 0 2274021.1 110686.7 444680.4 0 2807919.8 0 138475.1 519466.2 0 129583.6 118363.3 0 0 123788.5 0 0 0 1814625.3 2071297.9 1423735.8 1324769.8 0 592933.5 211263 0 110404.5 0 82223.6 389007.4 0 0 1071668.8 0 834649.6 119903.1 67571.9 97463.7 2585044.1 0 0 396231.4 0 768917.6 676609.4 655264.8 1136714.3 693135.4 2410407.2 0 1943022.7 0 0 95772.3 0 255550.3 496952.5 0 102077.8 654804.7 0 85595.7 0 247982.4 0 689062.8 0 0 777168.9 1048459 1043033.9 1143007 0 0 642351.7 0 0 0 1897162.5 239207.2 312232.5 340725.5 0 0 925269.7 17169.1 593598.9 880439.5 533370.9 971564.3 0 0 2217580.6 715755.5 1194808.7 2547794.8 2340668.7 869469.4 0 0 0 465714.4 268903 0 3240.4 0 308964.6 2027181.1 1134410.3 0 703129.7 0 0 604617.3 484265.1 1319098.5 775792.2 140.0819_20.6 C01279;C01929 4-Amino-5-hydroxymethyl-2-methylpyrimidine;Toxopyrimidine;4-Amino-2-methyl-5-pyrimidinemethanol;L-Histidinal M+H;M+H Multiple NA;NA 140.0819 20.6 3;3 140.1071_24.2 3516600.6 2607669.4 1642854.6 2051419.4 1623081.2 1652760.8 1524267.7 3473935.7 7089808.7 5931021.9 2109701.7 3006802.8 3081705.1 133075.1 499379 2032759 3967758.9 2902432.7 2236503.5 2621340.4 2892147 2013835.6 1220397 5584190.4 1544828 1975716.4 1139069.2 1081027.2 4390705.1 2376656.4 4837913.1 2915056.8 2842580.5 2903562.3 104669.5 2110661.4 7009397.8 2291883.7 8969525.3 3225923.2 5530871.5 2059332.4 1898004.6 1622451.7 4253769.7 444585 1994468.1 11542057.7 1836338.6 1889146.6 2583694.1 1412136.5 1059967.1 1300712.8 4078621.1 1348823.9 2946628.5 4887584.6 1852868.7 3368151 915355.9 4380771.9 1534193.6 1616900.1 824808.3 712915.4 1371204.1 290405.9 5574366.1 5708493.6 5222216.4 5384299.5 9230378.5 3639200.5 1444199.6 1201212.7 3775983.3 10045257 2194998 1934588.6 3692793.1 1845863.8 1441798 2116427.8 3052768.3 1831909.4 4515930.2 4293737.7 2089184.3 5279024.8 150240.5 3911036.5 2662590.4 878349.2 1206377.3 6641116.3 1997444.3 1584361.2 1174354 3161074.2 2686294 1734738.1 1334787.5 2748778.9 2277548.5 2229709.2 2732113.2 9541170 2260121.5 1348042.4 8295361.4 4120409.5 9873680.4 3946313.8 2897345.8 2574063.9 2238791.9 3360302.1 10471990.3 3783300.7 2256600.7 4117029.9 4877873.4 2050043.6 2292134 2869318.1 379763.8 3800628.9 1739932.8 1793419.8 1935862.8 2544405.1 2492405.2 3989430 2083188.2 2339012.2 1996606.4 391058.4 2740152.3 3111628.3 1414433.3 2152540.2 2629195.5 2681535 1744580.6 2612439.4 456665.7 406299.4 1868475.8 1562932.3 752870.3 1561549.8 1241199.6 1838894.1 2131378 3494116.5 2216156.1 5007589.6 4795400.8 2800113.1 7211120 4054652.6 2286130.7 5528864.4 2515836.2 321451.8 7273841.3 364369.9 4046992.2 1578663.6 3056264.8 2108232.3 5364223.7 2030735.4 1199909.3 7137992.4 713147.5 1989346.6 1386953.4 2203319.6 5847915.6 2029036.7 1686668.7 9980727.4 2744254.3 3220031.5 1267494.3 2787400.6 929042.9 7802407.5 3347343.6 3927215.1 813442.5 2395571.8 1995266 1800099.2 383591 399211.8 3493319.7 1951220.3 2108604.9 2249594.8 1322342.7 449021.7 1738614.7 2247315.4 3698555.7 2548145.4 958009.5 1909762.9 8350772.2 8302162.7 7154217.1 3489630.4 1245536.4 2142702.2 999682.5 7902645.7 4484373.9 523496.8 2062110.3 3008541.3 1413963.3 1983104.7 492507.7 4246177.3 3508819.7 2172177.9 710004.3 4797354 6895125 3712926.7 5822794.5 1075088.8 662938.6 2334379.6 9059426.2 2458042.8 3488480 3145298.4 4760900.7 3343271.9 3371021.9 1668249 820873.9 2379935.5 2664716.6 140.1071_24.2 C00783;C10400;C16697 Tropinone;3-Tropanone;Supinidine;1-Indolizidinone;1-Ketooctahydroindolizine M+H;M+H;M+H Multiple NA;NA;NA 140.1071 24.2 3;3;3 140.1183_132.3 13993449.9 7854359.9 11597219.2 14459710.1 10289549.2 11191859 9901374.7 6843495.1 1765651.4 10499578.5 10122006.5 15609057.7 7535151.6 10472976.1 12198200.5 11259426.4 15225336.5 14453457.3 10279659.7 6278442 2018218.3 11564699.7 10502418.1 14514658.5 14264610 5415689.1 13981753.4 14041265.6 9127657 12623773.9 1945784.6 2504096.2 14562827.4 6828256.6 9061703.5 6900918.9 14764611.9 14817555.1 6080336.6 12721200.3 12717874.4 15783862.6 6746566.8 6547366 18002432.4 10686115.7 6785037 16363538.1 10715692 15425530.1 6396353 2604913.9 10212408.2 0 16465758.8 14664090 15851384.9 10886094.9 9638227.5 14946956.9 14535563.9 9239666.3 9497613 16076668.2 5010518.2 1801374.4 10396122.1 16263571.4 9620867 10008166.6 15479448.9 11224297.3 11137134.7 5753297.4 8317303.7 5114317 10656983.3 5476132.9 10101641.8 5216287 5988219.5 8888169.7 12250219.4 11011066.6 11062333 10402880.2 15995568.7 6039074.1 14718492.4 6249736.2 17132344.2 12071537.1 13193477.1 13727798 6290425.4 10224626 15046601.2 7774374.5 4983313 7012584.8 8253339.6 5850274.8 8510115.2 8236556 16627445.8 9212265.8 13148443.1 5603234.2 12799165.3 4141384.5 14392557.6 10833297.6 12810658.5 13592362.8 4378275.4 16945081.7 14571128.3 15462566.7 14899135.2 10777355 10224976.8 9312480.9 9221331.5 7397920.8 14740057.7 9782196.7 6708183.5 15225230.6 6416884 14605424.9 5165305.7 15092360.1 9998927.5 10647384.1 18360760.6 15223123.5 10670713.2 3856402.5 11075461.5 14752138.7 14894146.7 11210650 14890479.8 11446506.9 9790595.8 8147262.6 5003111.1 9474854 1398434.6 11126144.4 2269829.8 12006168.2 13244541.3 10145586 16900014.8 7320732.2 13243142.7 15500916.2 15684323.6 7742105.6 8869963.1 10377356.1 10114813.5 15890720.1 10778903.8 8962551.9 19943870.5 12312703.6 9629408.4 14621562.6 5819790.1 11687232.8 15656563.7 13810615.8 12364866.2 14792076.8 13663281.6 13368937.4 10285453 0 13738871.7 9372181 9915919.1 10485943.2 5981866.2 6965710 5244081.5 10720884 4923561.3 18883451.9 15254976.6 8281206.1 11522375.9 10169514.6 11019062.7 9277932.6 7577173.6 3383391.3 9721922.5 4724718.5 6951720.3 6704107.7 14672354.1 12459289.2 5288313.3 10447398.2 12076350.4 4872008.3 11763345.4 16149606.5 14359558 10325122.8 4718751.8 10052581.9 10354060.7 5085945.7 9052395.4 13531242.9 10728634.1 16155246.5 9682968.1 18044727.8 8355304.1 4584786 4988523.8 4897007.7 8206001.7 14484053.8 19229838.7 14821957.8 14124126.4 11226582.4 9723623.1 10878537.5 3607821.2 11296180.6 15113355.9 9356202.4 15062807.1 10028584.3 10470355.4 9506426.8 16302819 12270752.7 4376917.7 9176393.3 15185373.5 140.1183_132.3 C14150;C18174;C19257 Cyclopropylamine;Carboxynorspermidine;2-Methylaziridine;Propyleneimine M+2ACN+H;M+H-2H2O;M+2ACN+H Multiple NA;NA;NA 140.1183 132.3 4;4;4 140.526_100 250143.7 6352733.5 3568413.7 4052067.2 346372.8 2757072.8 765273.8 517077.3 1144572 1464403.8 129695 221971.3 4108792.5 1583885.3 482517.7 1185656.2 639236 383785.5 8819442 55982.3 699784.1 3420357.6 1990341.7 2035730.1 118565.7 6043511.2 5738896 1545735.3 628765.3 1347465.6 268191.2 1618132 650562.4 411194.7 1395770.9 266081.5 489859.6 31436.8 538388.6 0 293618.9 266242 471231 1481389.9 853311.6 560704.9 1114613.3 435094 2846522 2585126.8 10467993.2 10380870.2 9466270 8917668.8 602060.9 664888.5 792487.9 923289.3 626012.1 643571.5 822753.6 782270.6 879332.7 780207.7 1114987.1 785166.6 1412395 530266.8 695089.6 1103852.1 677556.5 585314.7 1387137 735862.6 7241997.2 7286497 1329858.2 1073668.6 843951.6 737342.8 797707.1 1033891.2 1249049.7 919988.5 618720.4 707408.8 563479.2 644625.3 795162.3 2430445 741820.2 481679.9 1176391.2 1498415 1219579.2 888000.7 747443.7 3445940.8 3129192.6 6386811.1 9139600 4037423.4 3822958.5 888926 782980.8 1275554.3 731240.9 580952.9 1660009.5 864436.3 999426.4 1093817.3 946669.6 839600.9 718197.2 807260.6 911388.2 778589.3 787720.4 504244.4 678482 701812.4 772140.1 4007604.9 828265.9 521295.2 1253759.6 689572.2 637610.3 745716.5 961944.7 568971.3 887036.6 789609.5 1207987.4 1437436.3 748419.9 3202366.1 1171022.5 711203.7 841867.4 633261 924074.5 579235.5 692735.9 1272591 8091870.8 6640027.6 12670226.3 5702375.8 6100671.9 1171371.4 665328.5 3793199.1 700296.4 0 1022296.2 715357.2 2268211.8 691748.2 119578.8 8113192 0 0 3211786.6 1161876.3 541717.5 607248.5 988062.1 296816.8 624079.9 1402930 954243.3 8970761.5 0 112920.3 1330292.9 529815.8 2143821.3 1404196.1 833402.2 478746.6 1320589.4 555500.4 1214441.5 645861.6 2307867.7 1609593.8 2510622.8 0 751695 727973.6 1339012 655472.4 503629.9 100934.8 3889481.2 1802964.9 9275301.5 11147547.1 4516086.6 3930616.6 948172 807138.9 1247287.3 920151.7 696211.8 994569.7 1320754.8 247027.7 1099128.7 2084969.2 454863.6 1295239 2177493.9 986505.9 636881.9 707690.7 1031501.8 807530.8 504828.2 474648.8 9805694.9 8019387.7 1726305.3 1031358.3 838963.4 1050979.1 2602667.5 535740.3 357725.4 87567.5 474302.8 594736.4 1608160.2 1685692.6 636577.7 978163.9 771838.5 1742843.5 554489.1 675798.9 1136021.2 2027240.2 1415789.6 3468596.8 250689.4 140.526_100 C17105;C17108;C17110;C18979 Plocamene D;Plocamene E;Plocamene B;Demeton-S-methylsulphon M+ACN+2H;M+ACN+2H;M+ACN+2H;M+H+NH4 Multiple NA;NA;NA;NA 140.526 100 4;4;4;4 140.7377_86.4 1752587.4 0 1257852.1 795860.9 1030320.1 0 0 0 0 0 4216208 3012312.1 1183639.4 0 0 6015300.3 0 0 0 0 0 0 0 158576.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 439003.5 0 0 1056571.4 1111172.7 277058.9 1344415.1 1038607.6 0 0 1277353.6 6280741.8 0 7751726.8 1123547 1317291.3 2421750.5 318532.2 1084646.6 736479.1 2880172.2 0 1244230.3 493825.7 0 0 0 804816.9 1320120.7 2558690.9 0 330571.4 1016163.6 363927.2 2656751.1 700507.9 955507.5 6250441.9 984484.2 278522.6 992231.2 1721031.6 2563966.4 849334.9 359659.5 0 219073.2 766565.6 2521907.9 488523 453199.5 653165.2 270847.5 1508659.3 1648030 677907.1 4373799.6 2414094.3 326914 0 0 0 0 0 2242307.7 143739.9 0 2286202.6 493664 0 0 445524.2 0 1128170 0 401730.9 0 0 0 0 1550958.7 0 3835676.7 0 0 0 0 3302205.7 0 0 0 0 0 0 1222169.4 0 0 2354332.7 0 1253029.2 175889.7 0 424579.9 0 5842607 0 0 0 0 0 822183.9 0 0 0 555602.6 0 333608.1 0 519508.3 2439810.7 0 0 761285.1 5355565.4 0 0 4548300.1 1038503.9 0 436566.7 513421.7 250638 3309143.8 0 0 706967.5 3495059.8 0 0 0 2193895.3 1423422 0 499902.7 248223.3 0 0 468175.3 327750.2 828184.6 925666.5 5712232.1 664207.7 0 0 0 3125767.8 110069.1 0 0 0 0 0 0 0 1476077.5 0 0 1921554.8 639308.5 679275.2 1085231.6 0 0 2103143.9 689835.9 0 663109.8 1883679.9 0 3248223.4 0 0 0 2511464.3 0 0 2037717.8 968308.1 3312369.2 0 0 1500418.6 250535.1 0 1032158.6 8847815.1 0 755859.5 0 0 0 1346587.5 0 0 0 2231703.7 140.7377_86.4 - - - - - 140.7377 86.4 4 140.902_55.3 1417997.5 0 0 0 0 0 0 0 624759.5 0 0 0 0 516104.3 0 0 0 0 0 0 449120.5 0 0 0 0 0 611801.9 0 0 0 0 0 0 0 0 0 434849.2 0 0 0 0 0 0 0 0 370017.3 0 0 0 0 584041.2 0 0 0 0 0 0 0 325720.2 0 1086708.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 419401.9 426223.2 0 776313.9 0 0 0 0 0 0 0 0 758495.1 0 0 0 0 0 371874.4 0 0 517578.2 0 536120.7 0 0 0 0 0 811550.8 0 0 1447982.2 0 0 0 530003.7 0 0 415397.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 591111.2 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 753738.4 0 644285.7 0 0 0 851204.3 872651.4 0 295886.1 0 599883.5 0 0 0 0 0 0 0 0 598115.1 0 0 0 602350 0 0 253879.5 0 0 0 0 0 290821.8 0 0 0 0 539733.3 0 683735 0 1118474.2 0 0 0 590795.9 1139909.2 0 0 0 467762.2 0 0 0 0 0 0 0 0 593884.3 609140.1 0 585670.4 0 0 0 0 0 512892.6 0 140.902_55.3 - - - - - 140.902 55.3 4 140.9035_58.8 257312639.8 155032339.3 178276539.5 180931885.9 213673867 242800923.2 242512531.9 225846922.5 241691962.9 232187393.7 252530627 226773823.1 228178212.6 227502332 238441614.2 225757182.8 222284863 231948644.8 242435607.2 231631521 237431559.8 240451372.4 227518109.7 253346782.4 247376414.3 185340726.4 167506306.3 212960177 255453770.6 263861752.2 236566864.8 232901575.7 242775948.8 222727388.9 273010372.5 225853562.6 235530564.2 241637134.5 232111667.2 226869873.5 243252455.1 226428139.2 238054155.6 217302481.7 222131759 256986918.5 230822979.2 208901013.5 177126441.3 178837998.1 151293413.2 178081746 210884394 211742137.7 237039466.8 247234223.7 226100248 226701560.2 245204997.4 236784505.8 252865476.3 264816542.5 249881001 237212035.2 247566012 284597273.8 244075128.7 228993631.5 261300473 264619120.3 234147495.2 227423865.4 219889939.9 240412740.1 192980074.8 198563805.9 233926747 241116100.1 229515365.4 241814617.9 237268787.6 257038101.6 299949081.9 220909137.7 231665159.1 213721871.6 217463039.4 228559484.6 227607836.4 206130059.9 242866075.6 216875647 193773554.8 240178791 221732556 220248030.4 213935151.8 169688882.3 165253997.6 162105123.9 155292720.2 171277557.2 169792405 238969266 226720574.2 224913945.8 248866671 218487534.4 235694633.5 260816707.8 256622810.9 238009901.3 251868497.4 237950309.7 250251790.4 213995017.5 243348464 216030502.9 226384874.1 221781555.9 221873675.2 255113040.3 224412597.3 173924125.5 244421575.6 217138818.7 251847305 216134746.2 213947779.4 214981153.6 209752529.2 217172911.3 250561830.4 236875426.3 212220961.8 227455698.7 222724921.9 303693853.1 220277975 218114446.5 230428356.1 222289147.2 219002157.9 201105187.4 246354665.2 288368721.8 233683956.4 233609324.2 199277061.1 167688280.8 227987484.9 122511250.8 215057169.3 210173858.3 229749261.9 240581097.6 215496182.2 209801798 197946436.6 237960736.2 227527779 218469324.2 232180739.5 225458592.2 252888857.1 286594723.1 230961603.9 232324898.3 246056799.1 237222142.9 225551361.4 249564882.2 241181904.9 216124800.5 146422194 240087241.6 245925777.1 245752179.2 234534970.6 247461121.4 252211285.8 232348009.3 214263562.4 228578667.7 219745402.6 225165391.5 242046239.5 217885373.5 234586106.4 223502387.8 217234140.8 224407515.2 212749507.2 222870499.2 238334024.5 237705374.7 243730493.2 240020852.1 160737552.8 175850759 180469592.7 176823521 244713258.6 261345212.5 249351011.1 250728317.4 256420461.4 259812658.5 243672313.7 224458112.4 249590870 248112441.5 246457591.2 255497109.9 242007784.3 249573187.7 236646387.6 238874270.5 222406747.6 246596875.8 242229278.6 245291017.4 189967489.8 177485228.3 240073503.9 235596547.2 246350750.7 229432918.6 215073154.4 234953371.1 227448768 198031856.3 221081124.3 214152993 226790624.5 218947575.5 219048734.1 237672978.2 234183232.3 226907599.5 229039925.1 226468692.2 221685363.6 169013046.7 164678864.1 151340404.2 221116004.5 140.9035_58.8 C13827 Chloroform M+Na Unique InChIKey=HEDRZPFGACZZDS-UHFFFAOYSA-N 140.9035 58.8 4 140.9513_295.6 7210084.6 9385644.2 7159053.3 6186191.4 7231817 12251719.6 8921546.2 9130457.8 12655640.9 15263646.3 11173902.1 9832830 11572505 9643406.2 9383528.2 10032846.8 9294717.4 15719660.5 10051407.6 22675705.5 9297693.6 10312660.4 9871660.5 10559377.7 10664191.5 6663555.4 5991071.5 8287008.7 13032232 9331381.7 9961226.7 9367241.7 9505562.4 9468213.2 13366262.9 9788980.8 9436575.8 9236063.6 9582347.7 12383259.4 9653877.9 9225159.8 9110885.7 9253234.9 9551124.8 9267406.1 8870737.3 9033204.5 7099343.8 6076937 6276031.3 3040833.6 11044978.3 6323377.3 6165597.8 7716990.3 9121528 10261602.6 9901432.5 12546705.9 12282612.5 6397791.5 15803129 10230856.5 10893396.5 11989894.6 9064173.4 15738721.9 7551062.9 9011801.6 10556661.9 11474643.4 11734672.5 13013372.9 14836766.1 5447440.6 6991320.4 8098936.3 8195125.8 12034956.1 10161948.5 8869396 9334413.5 6530286.6 9886015.2 11178943.5 10245313.9 9200825.4 9370048.8 9939069.6 10707246.9 9641345.7 10223896.1 9595544.8 9889766.7 9431150.9 14576301.1 6832936.2 5569190.7 4850172.8 1817059.6 9537645.2 5467762.4 8873074.4 8343459.6 9319538.4 10849037.3 8594314.7 9691353.7 9803223.2 10271276.3 10189829.5 15626328.7 10315818.7 10219164.1 10354135 10522510.5 10656500.8 6110335.5 10390894.9 9757999.7 9665331.9 15068681.7 3505026.1 8641176.9 12911500.2 9200102.4 9912999 10646177.3 11647868.9 10920130.3 10333709.6 10045920.6 10228464.6 10194602.3 10369672.7 9290669.4 6696579.9 14269336.8 10844100.7 12079655.3 9845197.6 10325175.5 10673129.3 10061923.5 13937529.7 13012791.8 6142405.2 4362928.2 6884340 12348359.2 8484641.4 15250938.7 10712465 13872497 10510415.8 13432725.8 10948081.4 16105461.5 10839525.3 11283117.4 10945136.2 16304814.9 10167462.3 10153379.9 10604826.7 10906829.2 10515397.3 9876789.4 9080441 8725035.5 9778904.3 14671524.8 10489859.7 5163603 8622552.7 8138730.6 9183071 8978220.1 8188281.2 7721752.6 5177801.1 8917656.2 5737891.1 7743826.7 7521465.9 10760642.7 10115737 10010360.1 9131280 8431324.4 7759271.7 8085792.5 8027430.5 7628798.6 8339052.9 3470384.8 7230944.3 5993261.9 15790804.9 7596970.8 6720278.6 9434263.4 12974188.7 10405262.5 8008428.3 10287663.8 10595895.6 8201440 10095885.8 9424200.7 10809082.1 18330748.7 8855344.3 10869194.8 10615167.1 9544347.4 8842366.6 10195791.8 9605761.4 9130225.7 5930252.8 7031773.9 5627444.8 8109235.1 8476177.8 8101668.7 8985647.2 5133846.8 8801842.4 8317877.9 8459371.8 9048679 14244481.1 8712301.2 9809061.9 9578713.1 9623635.3 8060180.2 8390158.1 8389786 8692637.6 7964559.1 7522135.5 7650668.6 6529470.9 7338688.4 140.9513_295.6 - - - - - 140.9513 295.6 4 140.9513_39.8 1093600.4 1008582.7 1299756.7 1523978.5 63195762.7 944031.7 936659.3 920340.3 879992.9 982113.2 1578021.5 1047598.7 1003737.9 1264878.2 1028481.6 871839.1 910152.3 1068667 1899161 995407.6 809598.3 899074.1 878256.9 1277074.8 960878 1231452.8 109198509.4 859816.1 912000.2 1055486.9 886126.4 861793.7 845368.3 887443.4 981954.9 949792.4 881824.5 892833 999961.3 998482.6 923193.1 852291.9 897187.8 1100482.7 777398.3 910184.3 1005310.6 902649.9 966254.7 966719.8 1156937.7 569791.3 687003.9 886545 825407.6 458178.7 728786.7 692930 534835.1 558331.6 771521.5 358497.4 266267.4 1210498.1 487084.8 983195.9 681996.7 625903.4 733372.3 332331.9 378749.7 526318.1 494880.4 458898 647603.2 730344.8 601504 451651.9 418031.1 450242 474263.8 676568.5 698432.8 361546.2 350497.8 286580.2 454022 1068984.9 306618 353113.4 616309.2 1034515.4 361214.6 435224.2 330656.9 228948.8 356831.4 91726985.4 467741 85587578.9 76318614.4 677704.8 82480435.4 714930.6 590600.1 694304.8 440184.6 587124.1 403732.7 589336 1516142.6 390295.3 485504.1 629409 511799.8 481726.9 2697589.5 480296 649937.4 432879 532507.9 449337.2 516510.6 562347.7 556617.7 643441.2 930012.1 1517400.1 497913.8 619521.8 471205.8 476144.4 385444.1 502323.4 668299.3 598066.9 892296.5 1707028.7 647212.6 554946.6 559163.8 871286.4 423333.1 427856.7 460441.2 667183.2 1246124.5 2703973.7 991724.9 4244551.7 4452079.3 5269528.8 3883506.7 3911240 4227906.1 3621387.9 4105085.5 3646412.2 3325714.7 3823495.6 3608278.2 3788592.3 3649718.8 3496328.6 3560290.5 3560567.5 3568225.2 3733388.1 3682729.3 5245247.8 3612593.4 6163584.4 5103006.5 5134826.6 4024262.3 3895666.1 3560187.5 4023674.4 5003971.3 3503925.1 3268999.5 3387860.5 3301216 3729201.2 3535382.8 3855479.9 4186456.7 3795939.1 3421745.5 3438681.6 3599936.5 4225870.5 3438035.4 3654510.1 3596012.9 3482564 3097492.5 4524309.1 3766866.8 41030744.6 0 43309611.7 0 0 0 0 0 0 0 58971290.3 62933792 0 0 0 0 0 0 0 0 0 0 0 0 69492061 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.9513_39.8 - - - - - 140.9513 39.8 4 140.9618_105.1 2145396.2 1756703.5 1911918.9 795024.6 958176.6 1523043.6 1112173.2 1229854.9 1383657.7 1090349.5 1374826.4 1647135.7 794086.8 1435281.9 1562315.5 1041788.5 1172093.3 1120020.6 1498462.6 1340762.2 1438012.6 1269137.9 812939.2 805407.2 873220.2 567632.1 320494.3 648670.2 701242.4 565716 1213619 868089.9 1441415.9 1167503.6 815669 891848.9 1354293.3 1102671.4 1012769.8 1532749 1072137.1 1089771 855948.4 937029.2 981602.9 875823.7 1194898.4 994265.6 745211.3 530426.8 421211.9 1189374 562540.4 1908025.5 1035846.3 485130.3 885994.5 935999.9 571981.1 948078.2 825069.3 785947.7 673091.1 1275277.9 762761.5 1011353.9 657117 1480634.8 759297.2 801116.1 782786.8 908400.3 802657.1 1292205.3 1625552.5 1411145.4 472469.1 737771.3 923374.7 683331.9 1103054.6 961578.6 857273.3 1281276 1281136.5 1600858 1482163.3 1389150.4 1346293.6 1305620.7 1417252.2 1338402.9 1550303.6 1078817.3 1094986.7 1372493.8 1763550.8 1064326.6 576476.1 720306.9 1090672.4 0 633124.5 838907.9 579771.8 619863.9 623144.2 790030.2 749808.6 1264516.6 2029040.6 1227780.3 1249099.4 1812970.7 757966 1140163.9 993595.3 1288247.5 1354562.9 890319.4 687648.6 1207769.7 943930.6 1434257.4 689228.8 1369391.1 991690 1372497.8 2518621 1165646.9 1038903.1 1250210.2 1163314.1 1337116.6 1249205.1 948816.4 1188023.2 782675.6 841861.1 1033541.1 1515687.6 986318.2 1590292.1 1146678.4 1141991.4 1143069.7 979801.9 542740.5 783935.3 1036549.6 97486.6 990090.3 987606.6 1042378.2 666017.6 1067330.2 1233754.3 1382327 1030867.3 1030293.3 1104902.8 1347831 944469.8 1227276.3 857273.1 1047187.1 1106591.7 1229381.1 932359.9 1955664.5 1318627 912439.8 1710339.7 2362741.1 545470.3 1090141.3 1259117.5 1317055.1 871225.8 774003.3 722076 1006237.1 1576016.6 1285219.1 1595845.2 1844712 1249158.5 971849.8 949458.2 999226.6 1245501.4 1242802.7 573362.2 1186592.7 677788 1239674.1 1022693.2 832617.3 590232.7 877719.1 1104537.4 220348.1 442420.6 989036.1 797624.6 624580.1 648432.7 1607313 1058502.2 1663770.3 762243.3 848040.3 1175963.5 1131168.6 1108704 973912 1441079.5 1210650.5 904124.8 1306119.4 1420277 1140448.5 659786.2 0 497726.6 663852.8 781731.7 1175053.7 1504372.8 998783.8 1014651.9 1231842.4 1409762.8 1502053.7 1436145.1 1452506.5 1205884.3 1711142.2 2032290.5 1424927 1008443.4 1312321.6 1460426.2 532164.6 757281.8 1002347.1 738300.6 140.9618_105.1 - - - - - 140.9618 105.1 4 140.9756_91 0 714046.6 2168547.6 763481.3 588719.8 512366 716180.2 655564.4 770687.3 579736.3 497786.4 528097 670119.8 752902.6 486311.8 606271.8 805531 632705.8 510803.9 886378.8 584073.6 704481.5 811183.4 706482.3 600994.8 2359833.2 0 0 0 2719030.2 2618123.8 1585087.6 543907.8 803307.1 0 766581 567175.4 703866.7 752224.8 701261.2 664743.4 1656204.7 590434.8 1201038.8 496702.4 5221747.8 498832.8 677257 0 2841510.2 0 0 0 0 0 0 1347944.5 0 476438.5 1487478.7 1211522.1 0 707893.9 0 0 1310406.9 0 186716.3 2302209.1 81412.4 1752227.9 0 0 2851671.5 0 0 0 986182.3 91625 1591742.2 1646683.4 0 0 0 0 1817691.6 0 258708.2 0 1027743.4 755644.9 631777.7 0 0 0 3929203.1 511254.2 0 0 0 0 0 0 0 0 4924543.9 0 1178602 1627160 2196607.4 1388688.5 0 363141.2 539432.2 0 611286 657699.3 688089.3 888081.6 404724.7 762667.5 913268.8 875782.8 0 828207.8 1067009.2 830570 702797.4 464232.5 1620109.1 525306.1 865252.3 910095.1 1650044.3 657866.7 319269.2 566622.1 747373.9 364002.9 887856.9 0 440792.5 590605.5 367868.3 1070969.3 554598.7 0 0 0 0 0 0 702606.9 643921.1 740764.6 412947.6 896629.6 0 337539.9 273307.1 590314.3 2406427 323996.2 443241.5 3089590.3 0 483545.3 256084.9 911146.4 145493.1 830817.7 650638 0 0 0 0 555065.2 0 1978411.4 0 595731.8 1886520.6 1009310.4 2246282.1 3459767.8 505286.3 0 565018.1 0 1207587.7 1528716.5 572811.6 0 1730653.6 858505.5 450288.1 0 112018.1 0 0 0 0 0 0 0 515917.1 0 0 0 1575321.9 1906425.7 0 656567.4 703853.7 0 694698.3 1490893.5 0 0 380853 4651333.2 0 0 0 0 1455375.1 2317398.3 2407416.9 776205.1 454304.5 0 937792.1 1105275.1 415518.4 415650.4 475794.7 389964.5 0 1655481.5 1851389.9 486767.2 597326.1 0 0 0 0 0 140.9756_91 C03572;C03585;C04522;C07089;C16266 2-Chloro-ciscis-muconate;3-Chloro-ciscis-muconate;(2E4Z)-3-Chlorohexa-24-dienedioate;2-Chloro-25-dihydro-5-oxofuran-2-acetate;5-Chloro-25-dihydro-2-oxofuran-5-acetate;2-Chloro-5-oxo-25-dihydrofuran-2-acetate;(2R)-2-Chloro-25-dihydro-5-oxofuran-2-acetate;()-4-Chloromuconolactone;5-Chloro-2-hydroxymuconic semialdehyde;3-Chloro-2-hydroxymuconic semialdehyde M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple NA;NA;NA;NA;NA 140.9756 91 4;4;4;4;4 140.9913_278.3 1766274.6 615551.8 696169.9 623689.5 1997227 2552673.6 1914542.4 1531878.1 2088540.4 2055488.6 3421556 1987044.8 2605251.9 1739008.5 2379628 1735488.8 1784212.1 1877048.4 1263167.8 2242856.6 2095526.9 2578637.6 1118993.9 1519377.1 1549748 891510.1 357517.3 1635297.4 2277867.4 1036140.1 1869827.8 1667484.2 1022036.3 779938 2618261.9 1875398.9 1392002.6 1572876 1756846.5 1872449.6 1628901.9 1626371 1991328.4 1763924.3 1751724.6 1918298.9 1476953.8 1685157.5 1830041.1 1447067.6 214343.5 595979.9 0 695816.8 1316214.8 1256493.5 1945975.3 1545936.4 2013435.9 1837903.9 1745647 1020354 2886505.1 1677367.5 1905464.5 1386437.4 978223.2 2322009.5 2380201.4 1195442.9 2649436.8 1640974.4 2530570.8 1536655.6 2227569.8 1029472.7 1286849 1895624.1 2149999.3 1552010.6 2251620.5 1053871.4 2192521.8 1431142.1 1276564.2 2615556 1682891.2 1491214.1 1478558.7 1878409.5 1522114.8 2349857.6 2951751 1760852 1557887.4 1578977.1 2037550.1 684232 222319.2 503235.8 439153.5 1138992.7 649077.4 959294.2 1129094.9 1960258.2 1920716 1548636.7 2034154.6 1021167.7 1628346.9 2223749.1 2853662.7 2582016.1 1320070 1077371.1 1616353.7 1962101.1 2069466.7 1093853.1 1843886 2284671.2 2443767.2 657396.3 781648.4 2181142.4 1895895.9 2195989.7 2259856.6 2021871.4 1921673.1 2537958.4 1710739.1 1296804 563324.5 1402068.5 1267845.5 2309040.9 2811520.1 1795550.6 1482412.5 1531353.8 1633271.3 1970979.4 897009.3 2205043.6 2008385.9 923186.7 0 369948.9 428136.3 1661853.9 1215269.4 1086673.6 2148144.4 1608010.4 1253318 2197931.1 2685451.2 2075259 1091382.5 2146811.3 1884664 1490648 1426392.3 2344476.6 2295875.5 1739591.2 1142827.4 2471504 1925879.7 2399345.4 1680042.2 1231012.2 1118265.7 973983.9 1198986.8 2056564.1 1446254.8 1878804.5 2248720.6 1689929.7 1930097.2 1694954.9 2534778 2014542.6 1521504.8 2221330.9 2727590.6 1812115.9 2401912.9 1876963.8 1699929.4 2307594.1 1932329.5 2553417.5 831096.5 697282.3 449818.4 932440.4 666201.3 106085.5 1462731.4 1754805.5 2129540 2280486.1 1990081.8 1762427.6 2111525.5 1936738 1874453.3 1367329.4 2956324.6 2654693.6 2422904.3 1433141.4 2316947.8 1360861.7 1641671.9 2091905.7 2232045.4 1905592 822632.9 0 1591157.8 799241.7 1003498.8 1274939.3 1161190.1 1726545.4 1153931 915250.4 2385668.8 1502560.8 2439592.4 875652.3 1786145.6 1902570.4 1847173.8 1038481 1507236.7 2206445 1187565.7 2247603.5 1666611.5 627568.5 2188266.4 140.9913_278.3 - - - - - 140.9913 278.3 4 140.9913_91.4 1208134.7 2432584.4 1817503 1580730.9 2961379.6 2908321.9 2861245.6 4088008.7 3017929.3 2759806.6 2724328.2 3440542.1 2579337.5 2846112.8 2828785.7 2900109.3 2370208.3 2181277.4 3529436.1 3661442.4 2472440.6 2530169.3 2905866.1 2660088.8 2449082.9 1569719.6 1040638.3 2038535 1978395.6 1958256.8 2384438.9 1943825.8 2127075.3 2376875.3 2335764.9 2041167.4 1905282.4 2388122 2303541.1 1758240.6 2639918.7 2278439.8 2449142 2671091.1 2600116.8 1746871.2 2063346.9 2112738 1536332 1537304.2 373308.2 851246.8 0 1117131.9 1372389.2 2273920.5 2043872.6 1992353.3 1888377.3 2099909.9 2332005.7 2402329.8 2116222.4 2844501 2922724.9 2514632.1 2988256.1 3440769.7 2575027.1 2893219.4 2900059.7 3235490.2 2271091.5 2717074.5 1317968.2 633014.9 1856328.6 2193182.4 2699531.6 2076524.7 2513347.9 2710394.2 2457224.3 2478121.5 2684932.4 2116172.2 2728468.6 2330971 2261342 2310943 2217811.6 2327714.6 3012615.6 2568254.8 2338682.7 2436498.3 2734686.2 1464609.3 1022282.4 272673.4 276938.3 999031.4 757176.4 1197003.7 2347844.3 1962849.4 2479305.5 2307468.5 2215117.4 2148548.3 2588530.7 3076135.1 1828371.7 2612119.7 2188523.9 2835074.1 2452255.6 2275833.3 2639893.3 2881159.7 2201097 2306118.5 3070375.4 1922589.1 1868749.8 2562871.3 1801700.9 3747075.4 2701861.2 2292512.2 2695381.2 2485278.7 2827066.2 2515639.5 2320928.9 1895164.6 2722311.8 2779736.8 2900006 2562341.1 2390011.5 2851808.1 2825519.8 2394160.5 2692534.6 3039627.1 1925656.6 279038.4 0 433960.8 296470.4 1537014.3 2477535.8 2691589.7 1849411.3 3076619 2202649.3 2585561.8 2446687.7 2874389.7 2713767.6 2739625.6 2036845.1 3408815.8 2397286.7 2152439.7 2788535.7 2611490.3 2301106.4 3114474.6 2578959.4 2728205.5 2907285.1 1343914.4 2041610.9 2048024.5 2126349.7 3050889 3580642.1 2295302.7 2632005 2907607.5 2471725.5 2781415.7 2150318.8 2165514.1 2635725.1 3112073.2 2429014.3 2554043.9 2179076.5 2130252.1 2008062.3 2044796.1 2156509.3 1754248.1 1074759.6 1514487.2 853541.3 864966.6 1346020.8 661715.4 1613249 1610839.3 1786635.3 1967122.8 2360568.6 2564301.5 2906420 2550286.3 2963190.5 1981812.9 2535198.9 1777427.4 2679691.2 2638975.6 2252600.1 2866949.1 2409908.4 2239182.9 2984773.2 2331897.4 1195952.8 0 1254612.8 1941549.4 1889979.9 2850895 2317817.6 1799980.4 2681186.1 2048387 2918225.6 4078987.1 1994410.5 2980867.3 2534469.6 3065345.8 2898124.4 2431234.6 3056604.1 1838461.9 2548253.2 1693173.3 1907433 1720422.5 2269895.8 140.9913_91.4 - - - - - 140.9913 91.4 4 140.9958_289.5 1696759 1501337.2 1168509.3 854059.1 1981327.5 2786830.8 2312113 2227336.8 2846563.2 2085234.4 2321985.3 2444969.4 2184611.4 2183495.5 2821463.2 2218668.1 2025323.6 3031513.3 2460167.4 2916512.8 1643373.3 2671691.3 2151179.6 2408051.7 2998710.4 788080.9 673977.8 1554993.6 2343265 1638831.1 2134205.3 2312635.9 1336036 2013392.7 3681632.6 2214445.2 2245511.4 2274764.2 2848510.5 2373187.3 2361567.8 2571082.9 1883604.2 2596513.9 2133150.5 1727707.5 2075892.8 2064816.8 1164840.4 1025291.4 131862.4 706376.8 913959.1 454884.5 1668040 2403612.5 2397300.2 2523751.1 1734962.1 2468216.2 1810467.6 2466415.9 3019033.9 2146393.8 1871378.4 2493328.1 2402474.1 3199720.9 1912891.3 1879889.4 2599319 2076660.9 2252482.7 2887302 830111 762805.3 1876457 2147711.3 2143201.7 2449698.8 2327390.1 2553303.2 2059634.9 2433420.4 2612411.9 2584281.4 2179460.9 1781294.5 2153452.3 2195702.2 2310025.7 2542640.5 2766619.7 2258411.5 2252852.3 2232079.5 2752852.6 597694.8 558886.1 776764.5 730730.1 499723.9 408548.8 2679865.7 2485957.9 2288505.9 2123655.5 2216942.3 2651923.8 2051232.2 3347288 2550521.4 2886645.4 2403317.5 2501658 2064706.4 2712146.4 2373587.6 2473292.3 2135640 2239743 2142514.6 3044784.7 613029.7 1381869.8 1969024.4 1348301.1 2214195.3 1979751.3 1893667 1921966.7 1575695.8 2050770.8 2429692.8 2543525.7 2222181.7 2305789 2582845.3 1590888.4 1804289.7 2199861.4 2554631.6 2120050.7 2331045.6 2238313.7 2363880.6 1330664.2 1396583.7 132206.3 450699.5 604763.5 1354488.2 2395457.1 2254345.4 3157197.6 1753655.8 2139822.9 2258703.4 3873312.6 1648415.8 1672101.6 2248130.4 2264063.3 2197731.9 2306120.9 2867810.1 2227461.5 1918308.1 2174184.2 2426693.9 2139497.8 2584057.8 2651054.3 1097649 1265330.4 1812160.4 1930677.1 2860511.3 2627944.3 1857199.5 2067743.3 2535970.2 2324562.5 2613816.2 1876001.1 1947996.5 1553644.3 2835541.8 2757933.6 2699366.3 2465676.1 1826359 2429903.2 1996931.8 2258927.7 2721301.9 897494.3 1142042.5 502886.9 525197.9 835156.9 466608.3 1749006.3 2237658.7 2032144 2188362.3 2329369.9 1829116.3 2700185 2927439.8 2523945.1 2359014.4 3952271.7 2852106.4 2395314.4 1859732.6 3046896.3 3001270.7 2346110.1 2854839.4 1812190.1 2224704.3 954744.3 0 1598467.8 2239833.9 2027032.7 2235099.3 2378788.6 2348229 2499394.3 2114478.4 2230077.3 2658440.6 1971485.1 1544994.8 2163164.3 1876862.5 1676766.6 1916145.3 2428969.8 1903557 2170398.3 1233374.7 1647795.8 566515.9 2002768.5 140.9958_289.5 C00227;C05682 Acetyl phosphate;Phosphonoacetate;Phosphonoacetic acid;Fosfonet M+H;M+H Multiple InChIKey=LIPOUNRJVLNBCD-UHFFFAOYSA-N;InChIKey=XUYJLQHKOGNDPB-UHFFFAOYSA-N 140.9958 289.5 3;3 140.9958_91.9 2209403.8 2873870 2589550 2387635.4 2828985.2 4110168.8 6575086.9 4338450.7 4002124.9 3547979 3051345.1 5952092.2 2540413.5 2281953.4 3419724.6 4151408.9 5041896.9 3967432.8 5762227.9 5664146.4 3567386.8 4155454.3 4093857.9 4870060.8 2474739 1617680.1 1773822.7 1760118.6 3199159.4 4099835 4218499.6 4493175.9 4069406.9 4278018.4 4376722 2842656.2 4681611.6 4495883.6 4857119.7 3863208.2 4262830 2811348.2 2755017.1 3521386.5 3709144 3729361 3621567.6 3604277.7 1830138.4 2473984.5 407984.5 1424914.1 2225602 994103.5 1147581.9 3978517.6 3595469.9 3388101.4 3304083.8 3192751.1 2983044.4 2946343 4774282.8 4380102.7 3493526.3 4423629.2 4193534.8 4448824.5 4000322.5 3441321 4142667.5 4259371.5 3527984 5739755.7 1571104.7 699978.5 1835628.1 3443417 3653603.9 3522306.9 4944599 3622774.7 5197809.6 3787771.6 4736103.8 4359254 4041007.1 4390777.9 4538048.2 4275515.1 3593241.7 4992035 3707186.6 3886959.1 4013222.7 4730637.4 5096185 2007936.7 1071767.5 1302023.2 254708.9 1355510.2 1308458 2701072.5 3611990.5 3411138.1 3959386.6 3368481.3 4187580.1 3804324.5 3624922.8 4694697.9 3877861.6 4635941.2 4123374.1 4330415 4802641.6 4268156.8 2789099 4559523 4202251.2 3340737.6 4313478.2 2136157.1 4194475.8 4665530.7 4004246.3 4684077.7 3840727.8 4530855.9 3958472.1 3753979 4639809.7 4882782.2 3719723.7 4274954.3 4464781.7 2136050.4 3710917.4 4108761.1 3611781.6 4697879.7 3902065.4 4639238.5 4479879.4 3827159.3 1387928.6 570365.6 98293.3 201876.8 876617.4 2804389.1 2206063.4 1888207.8 3427593.7 3347077.9 3910108.3 4559912.6 3856061.2 3551008.1 4587252.7 4649847.1 4805009.5 4851650.6 4643761.1 4855532.6 2743790.8 4576762.9 4002989.7 4934452.2 3488974 4242898.1 4430069.1 1523370.4 3506098.2 3774747.1 5158132.5 5280130.6 3997640.7 3998745.9 4135727.3 3662600.3 4605067.1 4126494.9 3852147.3 3593262.2 3447215.9 3794088.1 4345853.2 3567460.6 4281345.7 3674737.1 2448613.6 4332948.9 4126648.1 2196672.9 1506031.1 1170211.6 762802.4 1280870.7 1029805.4 734899.4 1226509.9 2933621.5 4775335.3 5357815.9 3070403.1 5662088.9 3839021.1 3043933.5 3062076.9 4412430 4082955 3028085.9 3856663.9 2877637.9 4916702.8 3860431.7 4046836.9 5249670.3 3201158.9 3799654.7 1549566.5 0 2565845.3 4380868.8 2428574.8 3075741 4623024.3 3544937.8 4647797.7 4144704.7 4481413.1 4490956.9 1619786.4 4614293.6 4694077.6 4350339.6 2771683 3445494.1 2867021.6 3548344.2 3645288.1 2874262.3 2934507.6 1931092 4193319.6 140.9958_91.9 C00227;C05682 Acetyl phosphate;Phosphonoacetate;Phosphonoacetic acid;Fosfonet M+H;M+H Multiple InChIKey=LIPOUNRJVLNBCD-UHFFFAOYSA-N;InChIKey=XUYJLQHKOGNDPB-UHFFFAOYSA-N 140.9958 91.9 3;3 141.0065_100.8 25628586.7 137017212.6 106290457.9 113035553.5 61306424.5 63879505.7 54101022.7 32838389.1 48154133.8 43305048 48433923.6 40958260.3 34577953.9 40935600.8 50421620.5 46997024.2 60510887.4 63852374.3 46396446.6 47291026.2 49175782.3 56354306.1 56451855.8 58879747.4 49625391.5 131120204 140220187.6 34755011.6 67023001.6 64018647.9 46739730.9 62352056.2 55405296.9 56195463.1 85065120.4 48831071.3 59905189 57918274.4 55385180.3 56356203 65493217.3 72406450.5 75038188.4 56740972.4 61190775.6 72129301.4 69078809.2 63884507.2 102825905 89560434.2 159392121.8 202383805.2 128922021 127572697.9 47389301.5 53952774.7 55060147 57442790 58484466.6 51890660.1 63289878.3 54648644.7 62529421.3 51329945.1 72398388.5 60798367.8 57850732.9 48238504.7 57752293.6 61592273 46511085.1 49340266.7 47956609.1 50904589.3 137752551.3 133396991.7 52527210.3 61217930.8 53076646.4 56122508.6 51309046.3 70868215.8 76570010.1 59376197.8 53755482.6 51957870.4 50849186 59564518.3 54311126.2 48638350.3 64642332.9 52423620.6 37727504.8 58879470.1 64807571.8 53000858.2 52314366.8 90037186.6 93656061.8 119178288.2 160813483 115700072.3 120471128.6 56788797.4 49687793.1 39439553.9 53805003.2 39336085.8 66994002.3 62990915.6 66787858.8 70534385.3 63403332.8 59754128.9 67972728.9 48949589.5 48721936.7 44208051.8 48708924.1 50938607.5 61977597.3 61847756 64421138.6 107005175.7 59351502.1 54391758.8 72946925 59850720.7 52265716.8 56892214.1 41961079 50008835.2 51568178 62812777.8 37080114 53763915.8 54530821.8 69715162.8 58707510.7 65424550.6 61805700 48035325 61873382 50665672 67359157.3 80881091.6 157995009.5 150721765 141322310.4 123726368.3 196012690.9 26570178 52844965.1 37877912.2 56361399.8 56394204.3 43782827.2 51512396.8 42077860.1 59547605 65264409.7 61487842.6 51865598.3 47381643.3 66589003.8 96572476.1 51872391.6 52568512 76474543.4 67951938.6 59894999.5 75133999.2 54915266 137746061.8 39057110.4 50971672 60920224.8 49612655.4 61339232.3 73139345.2 71036693 61472044.7 43597211.9 63050293.4 52612375.7 52260895.2 64846058.3 42665319.7 68818699 54323708.3 58721834.7 58691057.1 49237720.8 58286328.6 61057125 73636162.7 142277529.6 71469752.6 113796483.3 173321304.9 109352488 134532440.4 67445633.4 97598120.1 67985550.6 68873536.9 70695380.1 64227433.5 60588549.3 49114554 67116676.4 72364745.1 27677532.6 64755578.7 59636993.1 77069548.3 52283344 58144072.5 42096084 57687140.2 56269554.3 67203384.9 150243701.9 137684703.5 59561197.7 60775524.5 65218710.7 58992209.8 44543976 52275515.6 51167372.7 38661203.6 43123154.9 48162066.4 62550259.9 41342243.5 59975218.6 77303180.1 51970183.2 51185627.8 40947739.5 52097381 49589302.8 53250069.1 58418065.1 70389033 47871457 141.0065_100.8 C02740 Photinus luciferin;(S)-45-Dihydro-2-(6-hydroxy-13-benzothiazol-2-yl)thiazole-4-carboxylic acid;(S)-45-Dihydro-2-(6-hydroxy-2-benzothiazolyl)-4-thiazolecarboxylic acid;Firefly luciferin M+2H Unique InChIKey=FZWLAAWBMGSTSO-UHFFFAOYSA-N 141.0065 100.8 4 141.0139_292.6 4531571.8 7705468.8 7089624.5 6175367.5 4023382 4095212.6 5190297.2 4741370.6 3923704.8 4047482.5 5164445.5 5228191.4 4059341.8 4133285.9 4122261.3 4620151.5 4832929.1 3655502.4 4636621.3 4685311.7 4166615.7 5115562.2 5878462.4 5172823.3 4703962.4 7062893 7369909.5 5152711.9 4501334.2 4770771.7 5414330.2 5491523.2 4950971 5572709.5 5152165 5126732.2 4979795.9 5963742.9 5570032.5 5047529.2 5191158.3 4674099.7 4592026.2 4766158.3 5435544.9 5936634.2 6264576.4 5572746.9 6773239.2 7180016.6 7039432.6 7003553.7 7643546.5 5359164.9 5497662 5684964.8 5728732.3 4145318.1 5483826.3 4150407.6 5097372 4250530.2 4721924.6 3645664.8 4432483.5 4825094.4 4623135.4 4382686.1 5245992.7 5717363 5550842 6155237.4 6262726.2 5545862.9 6820718.4 6718059.5 5754811.2 5794931.5 5899907.2 5031144.8 5564500.7 5205480.7 3861044.9 6053712.7 5817152.1 5698665.4 5608306.4 5611604.2 5448756.1 3749030.9 5024605.6 5405518 5333286.3 3170992.8 6017114.7 5862145.3 5382540.4 6735042.3 7227116.4 7164786.7 6598054.4 4614595.7 5552895.3 8035167.2 6962693.5 8708648 6046563.7 5197803.4 4843769 4544356.2 3463912.1 4860779.1 3607849.3 3097443.1 5164197.2 5273699.3 5728149.3 5498168.8 5406043.6 4764508.5 4785247.8 5665908.6 5608477 5680765.2 5414438.4 5084478.5 4872724.1 5792948.6 5913354.7 4365370.2 5528187 5924010.5 5629568.8 5502727.6 5398298.4 4948177.8 6280153 5521523.2 5369648.5 5670422.8 5296519.8 5392141.5 5702394.2 5293787.4 5623985.1 4776466.7 4223253.8 5841665.8 5313470.1 6539262.7 5727295.5 6840785.8 5598622.1 5840417.5 4906210.5 5825129.6 6102778 5705293.6 4262290.8 6057322.8 6257760.8 5478200.8 2942013.7 6384387.5 6006455.2 4903143.1 5948530.6 6217826.1 5302721.2 6032535.5 5737992.5 6181868.5 5610230.8 6027429.2 7335625.8 5841926.9 5388217.2 5228483.7 3576736.2 3858388.8 4921492.5 5101671.5 4045308 4488527.1 5339447.1 4233860.1 5151604.6 4862520.5 5564977.6 5313810.6 5258981.9 5166944.3 5730663.2 4980319.1 5121103.5 4267088 5110554.3 3414162 6820973.9 4950409.3 4584625.1 5480656.9 5530588.4 2453896.2 5211569.6 5073630.5 4702472.3 4160837.1 5558480 5016774.7 5057257.3 4916101.1 5563750.7 5244586 5329382.2 4741276.6 5232122.7 5358084.8 5062791.9 5541311.7 5187515.6 5054265.4 4235928.2 7136190.2 3808449.8 5863921.9 5742055.4 5761419.6 5648040.1 5506532.6 5585477.1 5041771.9 5448731.8 5361341 3095916.3 6972141.7 6068111.1 5313413 6318014.7 6140839.5 6070992.2 6409159.2 6235541.7 7161402.9 4540624.2 6538279.6 6973784.7 141.0139_292.6 - - - - - 141.0139 292.6 4 141.0222_288.7 1137138.2 2159695.4 978292.7 1370684.6 1325587.9 1428347.9 1520181.6 1624778.2 1336730.6 1116273.9 970965.4 1682910.2 970621.8 920616.2 1741238.7 1537137.2 496872.7 2023981.6 1525626.5 1102374.1 1795151.7 994896.6 1507904.8 1009068.6 1267781.9 1168238.2 2412931.5 1605358.4 1598307.5 1528426 1666303.8 1040521.5 1233499.6 1050973.7 1476473.7 1376426.3 2396636 1142623.8 1476130 1424973.9 1540390.6 2027002.3 2020726.8 1723811.6 486046.7 1200010.4 712144.7 1133593.3 1818659.6 1598736.8 1090522.3 1297194.8 1783729.6 2514087.9 1164090.6 2090447.6 1293373.6 1043014.9 577958.8 1999212.6 832345.8 1436156.4 1730606.6 1660332.4 841018.6 1589157.6 732206.4 1515490 1127834.7 1624581.8 1690706.2 1613046.8 1815626.4 1758545.1 1876737.9 2346203.8 1524011.9 984880.7 1332014.8 1176641.5 1488539 1396263 1784416.2 1384741.1 1138879 1773969.4 1163536 1716686.9 866201.2 757694.4 1748792.9 956848.8 1426872.1 1105664.6 1546107.5 1188837.9 947295.3 1502506.1 1269378.6 1836040 1325471.9 1430936 1234204.5 2358666.9 1590397.6 1626345.5 1631807.7 863349 599066.2 1711840.5 1867072.5 1310089.9 1153809.9 1491159.4 1172726.6 1471084.5 1059528.2 1528523.9 1121207.9 973677.8 924939.9 1414710.1 2114147 1886123.8 946924.6 922885.3 1157257.5 1693148.4 1139334.1 1791737.1 286871.9 1570086.7 1732662.4 1332219.8 1173057.9 1921091.6 1625677.5 1602653.3 1036188.7 1941840.7 1121965.3 1261168.7 1340242.9 1450834.7 1429849 1829724 2275876.3 732259.7 1728102.2 808824.6 1533023.7 1533518.4 1310333.8 864950.1 1453465.2 1747749.8 2286090.2 2247581 1341957.6 1082634.6 1139426.8 1615914.3 1320067.8 1803878.5 1200512.2 1136751.1 1033721.6 1366630.5 1038844.4 794909.7 930422.1 1560621.1 1684424.5 1603567.1 1899306.8 1366050.5 1096617.9 1164316.8 1102894.9 1896208.4 1111365.6 1397391.1 629900 1510989.2 751819.3 932201.4 1350663.9 1481435 1921843.4 1000481.1 1615544.6 923244.4 1125218 1632287 1895324.3 1077282.5 2399561.4 1637549.8 1184942.1 1037450.1 1419904.9 1522295.2 1050641.7 691050.8 1221901.2 1106953.1 913565.3 783018.2 1417076.6 1327855.7 1574043.1 1977877.7 2120040.5 1349576.7 944247.4 1811040.5 610111.7 1335264.5 1389262.9 885071.7 1549573.4 1491478.5 1209785.1 2022734.6 862625.6 1742539.1 1178177.3 1267800.7 1818517.6 1154674.3 1580012.6 1868546.4 1289109.7 1532254.1 1867035 1309132.9 1289551.7 1613164.1 2074119.8 897120.2 1959364.8 643334 1381552 1606958 1126656.8 795869.1 2355931.4 141.0222_288.7 C01964;C14228 Tos-Ph-CH2Cl;Parathion-methyl;Methyl parathion;Methylparathion M+2H;M+H+NH4 Multiple NA;NA 141.0222 288.7 4;4 141.0324_116.7 0 3632099.6 3210724.1 4928366.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3669526.5 4003290 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2717515.4 2753338.4 4490544.3 5919795.2 3745280.6 4230098.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3925892.3 3962131.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3482891.8 3261001.9 3536667.2 3089115.4 2745613.7 2650355.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3305343.3 0 0 5620893.4 0 0 0 0 0 0 0 3082639.6 0 0 0 0 0 0 0 0 0 0 0 5646415 5451684.3 5434383.9 3446703.7 1477112.4 3092095.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3010732.7 9416577.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3114757.4 2183110.9 3957032.6 3477528.3 3151169.8 2926966.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3327070.3 3089803.9 0 0 0 0 0 0 0 5601322.6 14478233.4 0 0 0 0 0 0 0 0 0 0 2931623.6 2844912.8 3048659.9 0 141.0324_116.7 C06452 (S)-2-Hydroxypropylphosphonate M+H Unique NA 141.0324 116.7 3 141.0509_288.2 5376870.1 18344051 15722725.5 16435430.5 8798570.6 7340651.1 5591720.5 6918002.9 6329556 6769633.5 7561183.2 6796792.6 5275696.5 5842293.4 8452681.8 7368446.7 8224591.8 8593509.2 8075986.9 5597267.1 8606619.5 6173305.1 7454911.5 8513515.1 5162115.5 12611958.5 0 6835202.2 8736306.3 7554856.5 7561569.7 7774909.8 9101636.5 9056839.1 9242225.7 8605714.8 9578701.6 8935937.2 9365681.2 8038224.7 9199079.1 8940865 9179644.9 8978627.6 10038746.3 10602806.6 8846890.5 7446809.9 0 13131999.1 11726277.3 9948118.6 7130690 4576116.5 6918825.1 3370590.6 12699034.6 12858249.8 10151404.5 9384666.2 12401001.2 10543922.5 10463464.9 4607179 12989510.8 10082426.7 8000723.3 7807829.4 10010519.3 11694730.3 7005200.4 8754337.4 11072521.3 9220552.7 6297757.2 5603612.9 13615495.8 13352953.1 11278204.6 9282284 5731431 11180256.3 12506641.2 10161026.2 8384228 8148395.3 7764787.7 7753166 8354460.4 5706472.2 8525486.7 7344796.6 1413151.3 7394550.8 9747797.8 9852996 7977516.4 6893707.4 7340969.8 6744217.4 7513866.5 8180369 7497104.6 11390407.9 10780490.5 10813961.9 6407139 7606703.4 8332321.4 10061202 9823729.4 10628193.4 5757747 9146908.9 11194099 5332902.2 8109862.6 7040434.5 7982047.1 7584555 5340660.5 8444408.9 7625456.1 5689487 5059777.6 7861490.7 9355254.6 9825565.2 10333218.2 5544815.8 5418011.8 8413483 6240545.8 10079212.3 5386000.4 6561166 7552025.8 7133998.3 10814424.9 16804886.2 15430839.2 10742926.1 11607205.6 9518809.2 8180095.2 12304758.1 7401553.5 9119852.1 6380733.4 13659674.6 8976672.7 7395334.8 8683865.5 9558623.4 8317704.4 9906080.5 5200493.4 7211770.7 5659485.5 8703210.3 6134310.6 10309866.1 6904367.7 8915045.3 5221161.2 12715643.7 5847583.2 9460439.3 12756928.1 7695582.1 6391451.7 5072794 6121347.4 7512279.2 5067818.1 7299954.9 10286027.1 10598032 8196161.4 7677667.6 11406292 10467744.4 3201968.2 10173484.5 8846287.8 8618379.2 9190580.4 4398340.4 8240193.1 8234786.9 7045933.5 9194025.4 9944106.8 9788285.9 8165890.6 8798558.5 7514460.2 2277632 6207815.4 5001216.8 5080190.5 5781159.5 9340789.1 7326107.9 10222751.3 7219471.4 7517527.7 7456182.3 11036858.7 8952137.9 10880220.5 7269014.8 2817437.1 9316838.3 9859774.6 10065528 3627979.3 6761040.1 6589714.7 8681509.4 9309742.4 9492591.4 4990239.8 4748852.4 7966141 11067635.3 9143766.4 10679928.1 8259851.5 9730867.9 8924973.9 3976186.5 7913710.7 5755608.4 6491629.1 9454009 10971151.3 13446649.7 10871682.9 9823409.3 5298202.4 9670111.5 11441969.9 9945198.5 9236237 3221392.7 10670279.7 141.0509_288.2 C02804;C08477;C10583;C16550;C16555;C16996;C19125;C20282;C20283 5-Hydroxypentanoate;Dianthalexin;7-Hydroxy-2-phenyl-4H-31-benzoxazin-4-one;Crinasiadine;Dechloroethylcyclophosphamide;3-Dechloroethylifosfamide;2-Dechloroethylifosfamide;Methyl nigakinone;Naphthalic anhydride;18-Naphthalic anhydride;1-(4-Hydroxyphenylazo)-naphthalene-26-diol;46-diOH-Sudan I;1-(34-Dihydroxyphenylazo)-2-naphthol;34-diOH-Sudan I M+Na;M+ACN+2H;M+ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2H;M+2ACN+2H;M+2H;M+2H Multiple NA;NA;NA;InChIKey=DZKGMGPLDJOVCX-UHFFFAOYSA-N;InChIKey=ROGLJLJCDSTWBN-UHFFFAOYSA-N;InChIKey=XPMYKCPEDQIDCM-UHFFFAOYSA-N;NA;NA;NA 141.0509 288.2 4;4;4;4;4;4;4;4;4 141.0659_72 8794872.2 5169121.5 6006295.7 5959463.8 5454585.7 5135137.4 6078042.9 2272178.9 8525816.4 5894647 6456322.1 5449205 5225274.9 10049775.6 6327206.1 5199149.1 3003116.4 6956010.2 5237443.8 7326078.3 6077221 8394265.9 5051179.1 7171961.9 4712052.6 6646399 3964928 7042791.6 16037915.1 6134034 3568449.8 848070.2 6404889.9 5030569.9 17343517.8 7588966.5 6015074.8 6156987.7 7183841.2 4308092.5 4452092.1 6219309.5 4746533.1 3164371.8 6198372.2 7005811.9 6572823.6 4748433.6 5749487.5 5823235.5 3004058.8 7137320.5 7356556.3 6631763.6 5880094.1 6174921.1 6526771 4583364.1 4753210.6 0 9333501.2 11418946.7 7349703.7 7270610.2 8505378.1 7800894.6 686552.3 2638336.6 5608873.3 8312585.8 8335788.5 4725196.3 7754834.3 2881330.9 7745971.2 8079511 7711428.5 10987687.8 9005124.1 4670694.9 11915948.5 7161657.8 7770340.8 5269873.4 7534724.4 5776444.6 1414636.2 6960922 3969838.2 4311465.5 3465971.6 7950674.6 6756750.2 1351648 6680105.5 7214397.4 2664302 5727455.5 6671009.4 1393089.3 3761283.6 4724921 5270430.9 7499305.5 8136624.7 4630279.5 6512417.6 8421792.9 5402722.4 7558201.5 2808344.8 12180723.5 6659817.2 2722573.2 11173743.4 4619053.2 6163437 5658931.5 10765548.3 3209157 5552883.6 7172413.5 5557989.1 2667671.6 6920112.4 3054102.3 7705859.6 6797555.8 2288841.8 7323114.1 6268517.1 4476040.5 7583577.5 10867012.5 2013263.5 3009129.6 5484208.7 674459.2 1990565.7 7434592.4 5750448.3 7056581.2 7746677.8 6640007.9 7856041.4 7467083.6 9315699.4 9064209.9 4011845.2 4121527.1 5923421.7 1350911.8 7874364.6 7800430.3 4865534.2 4791692.3 4316416.9 5639739.6 3212826.3 4147418.8 4095750 5529677.6 7336215.8 1656338.9 10809918.1 16188640.7 6160023.6 9267252.2 5660973.2 7877993.8 4537510.3 6996370.2 7949884.8 7160240.8 1404829.8 5492441.1 3130283.7 5346657.8 11224392.3 8843366.6 6411261.6 9441092.5 7825965.5 5673881.4 4948316.5 7144758.2 4311317.4 5858024.1 12271164.4 6116459.4 3713372.8 6452131.3 6750959.6 3963620.9 4714533.9 7512440.5 7244373.2 5057296.2 1434469.9 6680180.1 5427101.3 4471004.3 9572345.6 3364740.7 11769664.8 7830712.8 6449182.7 7805124 7458163 6656644.2 6034022.5 5633490.2 12474287.8 5123074.7 6405350.2 5583291.7 6612712.6 6215035.2 8466656.2 10223856.6 2045495.6 9395211 5455113.8 6428737.6 5028900 5573152.8 7119559.7 5023589.3 5279941.8 7453697.7 5722993.4 4932340.3 8236408.5 4058483.1 10733097.9 2293352.5 13082660.4 2301118.3 5720404.1 7400382.6 6615873.7 912056.7 4156214.5 2276899.9 1606281.9 1651467.7 5243607 141.0659_72 C05828;C13693;C20522 Methylimidazoleacetic acid;Tele-methylimidazoleacetic acid;1-Methyl-4-imidazoleacetic acid;1-Methylimidazole-4-acetate;Methylimidazoleacetate;4567-Tetrahydroisoxazolo(54-c)pyridin-3-ol;THIP;Gaboxadol;Dihydrourocanate;Deaminohistidine;3-(1H-Imidazol-4-yl)propanoate M+H;M+H;M+H Multiple InChIKey=ZHCKPJGJQOPTLB-UHFFFAOYSA-N;NA;NA 141.0659 72 3;3;3 141.0716_63.7 25120730.6 18779296.5 17950772.5 17598324.1 16854148.7 17038231.8 18448335.7 14548905.5 26842863.4 26674850.3 13765841.5 19950976.8 14437827.9 17957518.1 14396216.5 11788860.9 17097396.6 17302172.7 37030473.3 23802517.4 37573328.3 19888671.6 15919483.7 23431104.7 15489430.5 19416545.5 18235304.4 32906043.5 21331035.9 11832232.1 17856712.1 13198371.5 20684779 33934333.9 22192803.5 18917195.1 22011738.3 15425320.9 15558586.7 14325568.5 18324468.4 16317583.8 14014916.9 21893053.8 26099741.8 19487130.2 14346053.7 13662090.7 16669273.3 16936528.1 16134992.8 19320773.9 25481539.5 23825608.2 19829992.2 12356202.8 21217520.2 21532047.4 14648683.5 23595090.5 26053234.4 20556712.9 15082241.1 20264289.1 25024963.1 24116373.8 16114412.6 18872228.7 17291901.3 19331268.8 17062930.1 16009830.8 39004287.1 26366668.4 21966503 20523863.9 14575683.4 44500624 16759846.5 19135158.1 23332859 21253964.4 25963950 10105389.6 15458639.9 17200061.2 14294462.8 19756367 21629465.3 12396556.8 17503354.6 21284000.8 16393972.3 20615598.6 10823812.1 15689025.4 17812588.4 16110828.5 15039899.1 16846039.3 14244040.5 15122876 14977340.8 19390570.6 18871296.4 18698832.3 20582758 18163488.9 18165942.4 24039517.3 20742130.7 19505839 21914545.5 28156976.5 17884536.4 18474929.5 20187727 12639049.2 17890863.3 13579175.8 16792824.7 18224456.1 16027597.9 16826581.7 21834896.2 16611140.8 47897658.2 18758357.3 18055691.6 18131524.2 14441221.1 25433990.8 22176075.3 20745705.9 14045237.2 26532673.2 16060253.6 8416619.4 15832953.3 22270860.9 18738655 22907564 17749977.5 17543671.4 22300194.4 27542261 26086810.3 25697001 19770097.4 13578044.6 19723422.5 7287974.7 17732726.1 24422012.7 21082066.8 16629841 14627366.5 24072536.2 19906595.5 15964445.4 17693678.7 19686786.1 15197118.9 26507462.7 27275017 31459634.1 26315316.2 9969183.6 20257086.2 15303075 21864259.8 27324342.4 22504115 22333971.1 9665786.9 16747215.8 21323596 22520141.4 32040291.6 29128676.1 20294641.1 23098175.4 8770591.2 20101009.1 10112412 18934126 21771536.9 21564476.5 30976961.4 18692341.4 17031249.3 19149607.3 18218652.8 11493237.6 20400641 22670757.1 18126039.6 17926406.5 11978286 15962314.4 16861692.9 16162980.6 24154178.4 6389500.9 26690848.9 27112434.5 15648978.7 27444268.9 23582878.2 32063183.8 20972648.1 17868206.3 24363094.1 25569127.2 17103287.7 26358109.7 25852738.8 21186423.8 16997960.9 24677693.2 18409308.2 20327406.3 18334951.8 17528936.9 14652496.7 17128119.3 24743511.8 16912302.5 7710687.9 20025091.3 16199713.3 17663461.2 17167578.9 6304570.2 14184170.8 18923411.8 23429136.7 16241609.8 24471525.3 18989598.5 21948201.7 16069694.3 14764664 13247649.4 12847333.7 12734047.6 21463680.9 141.0716_63.7 C00268;C02909;C02953;C04244;C06359;C08453;C10389;C12299;C14083;C14089;C14102;C14111;C20263;C20706 Dihydrobiopterin;67-Dihydrobiopterin;Quinoid-dihydrobiopterin;(6R)-6-(L-erythro-12-Dihydroxypropyl)-78-dihydro-6H-pterin;(2-Naphthyl)methanol;2-Naphthalenemethanol;2-Hydroxymethylnaphthalene;78-Dihydrobiopterin;L-erythro-78-Dihydrobiopterin;6-Lactoyl-5678-tetrahydropterin;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;1-Hydroxymethylnaphthalene;1-Naphthalenemethanol;cis-12-Dihydroxy-12-dihydro-7-methylnaphthalene;5678-Tetrahydro-2-naphthoic acid;L-threo-78-Dihydrobiopterin;4-O-(beta-L-Arabinofuranosyl)-(2S4S)-4-hydroxyproline M+ACN+2H;M+H-H2O;M+ACN+2H;M+ACN+2H;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-H2O;M+H-2H2O;M+H-2H2O;M+ACN+2H;M+H+NH4 Multiple InChIKey=ZHQJVZLJDXWFFX-RPDRRWSUSA-N;NA;InChIKey=FEMXZDUTFRTWPE-UHFFFAOYSA-N;InChIKey=HKCYZTKHPLJZDR-UHFFFAOYSA-N;NA;NA;NA;InChIKey=WJSDHUCWMSHDCR-YVMONPNESA-N;NA;NA;NA;NA;NA;NA 141.0716 63.7 4;4;4;4;4;4;4;4;4;4;4;4;4;4 141.0911_182.9 5973039.5 2996376.5 1376191.4 2319292.4 2383960.1 2902707.1 2590800.5 2340463.7 2630733.2 2633715 2900360.1 2838852 1478058.5 2077699.5 1853016.5 2859840.6 2858892.7 2349147.8 1141096.7 1739669.4 1900898.1 2735601.2 2889742.2 2358671.6 2611334.4 1696115.4 1971462.1 2350854.7 1444012.3 2400375 2843024 2150361.2 2065471.6 3029198.2 2255720.1 3000207.3 2539045.8 2407237.7 2097693.4 2056771.1 1865612.2 2525456 2638862.1 1942538.3 3266967.1 1629491.8 2571189.3 2604298.9 1837846.4 2249372.6 1448797.6 2111213.3 1929998.6 2860780.1 1488444.5 3056609.2 2682928 2268398.2 2719813.4 2207745.3 411151.9 2468773.9 1755971.7 2075989.5 2333066.7 1719657 2726462.9 2915360.8 2278360.7 3047993.2 2811722.7 3697832.6 3142617.5 2741677.3 3186364.5 4518850.8 1604384.9 2886424.1 2649892 2817600 2078021.2 1611803.3 1098468.1 3243511.4 1056937.5 2510719.1 3093013.5 1754307.9 2421365.1 2577890.9 1780804.7 2771724.9 2357188.1 1542770.9 2372272.2 1871401.8 1931848.7 2267721.6 2502839.8 1869822.9 3912460.8 0 4413293.4 2985488.8 3213254 3224735.4 2719755.9 1613221.5 1539987.9 2569917.8 2860210.3 2476960.6 1999899.5 2290146.6 2526090 1427484.7 2420888.1 1491540.4 2736720.9 1995957.3 1558585.1 2761286.3 818967.5 2542828.8 2597831.2 2458399.5 2572977.8 2597877.7 2413202.9 2208084.8 1217016.4 1393466.1 2670067.5 2020680.6 2945778.7 2679945.2 2341937.5 1459573.8 1869663 2460125.7 2330110.1 2031271.5 1482984.6 1787955.1 2223295.8 2490393.1 2257045.2 3825669 2464040.9 3148076.2 2542894.1 3285172.8 2120816.8 1956962 2352675.5 1273159.9 1483154.2 2707754.4 2632951.8 1157293.9 2550121 1996816.3 1390443.5 3183384.3 2935146.6 1688500.1 2136383.2 2491084.4 1467541.3 3221090.6 1095006.3 2542866.8 1353428.1 3467434.3 1531349 2005763 2764533.5 3208131.1 2508715.4 2177472.1 3003759.1 2640932.7 2462481.9 2719547 3037150.1 1640499.9 1790838.4 1862222 2371282.9 1637698.7 2470462.5 1351888.1 2723065.4 2534644 3363608.1 661789 2823999.2 3203170.2 3059052.6 3905567 2653567.9 2597187 2768711.2 2807717.3 2438078.3 2607437.3 1145124.9 3300598.9 3075620.9 2065915.1 1435071.5 1624962.1 3248299.2 1697372.3 2413516.4 1836785.7 1979966.9 392090.3 2483277.4 1989945.8 2508103.1 2777263.2 3763220 2886045.1 2825036.3 1926380.2 2700123.3 1756091.1 2362743.8 2308464.4 834259.3 1995339.2 1618096.2 3136054.2 2664458.2 2728634.4 1649834.5 1612620.1 3282470.6 2137176.3 2318080.2 2550872.2 1952188.2 3348598.8 2458084.8 2264024.8 2792016.9 141.0911_182.9 C06727;C16656;C18011;C19311 cis-12-Dihydro-3-ethylcatechol;cis-23-Dihydroxy-23-dihydroethylbenzene;cis-3-Ethyl-cyclohexa-35-diene-12-diol;2-Propyl-24-pentadienoic acid;24-Diene-VPA;7-Hydroxy-6-methylhepta-35-dienal;4-Vinylcyclohexene diepoxide M+H;M+H;M+H;M+H Multiple NA;InChIKey=UUILWXIBBZVJDU-FNORWQNLSA-N;NA;NA 141.0911 182.9 3;3;3;3 141.1023_29.5 11837547.6 440583.6 678300.6 746127.6 1248006 1919533.7 1904193.7 2546425.4 2202798.8 2032304.6 406146.5 1873253.8 1958085.6 2160097.4 3695338.5 994393.6 1657975.6 1492195 695060.2 1458280 8550214.5 1878385.7 1017426.7 925746 2493229.4 1080935.9 1342451.7 391197.2 2345860.6 347413.5 1801518.5 2109900.6 427351 7460281.9 911576.3 889185.2 991934.7 2788478.5 1820870.7 2135158.4 1910910.5 2149189.1 2980221.6 1465923.4 2692613.2 2012487.4 1567273 1735386 1641079 1661565.8 828922.5 83990 0 1073828.8 4320915.6 1730176.6 5581695.8 6351025.3 662878.5 1610531.1 2466847.6 153674 1730132.5 3737858.1 1823601.5 2144768.2 3119296.9 2013777.5 1868405.1 1309166.2 97567.8 1068104.3 1123263 957713.4 1224810.1 797213.6 1676950.3 1218284.1 831653.1 763727.9 8252253.5 646066.8 0 1644392.6 4034025.3 3676248.6 4326750.5 2249738.5 1323137 265263.7 10992.4 8740216.6 1913188 922061.8 987702.2 1384671.5 990289.5 1465082.2 2195464.1 2082896.1 549588.9 1308762 2240942.3 2016008 9306688.7 10088487.6 1212447.9 2127035.7 1241273.2 1331827 1391782.8 6370834.3 1646745.2 1552455.5 1018327.1 1220582 938676.6 824686.3 1993700.8 1575533.5 1849965.7 365627.6 2241372.6 1069670.1 1777529.3 2258074.8 567859.1 1456847 1535114.7 1447576.2 1396222.7 848575.9 1794099 7575667.8 1618676.4 714365 1539186.1 571811.6 1596738.4 1696305.4 1599783.1 1874272.2 2266561.4 1713397.4 1461840.2 1343449.5 1059572.9 497886.7 0 12645.4 1343047.1 1524436.8 2002527.2 1100670.3 54167.5 1340779 805138.3 2688029.9 1711728.1 1310105.5 2031560.3 1778156.5 830759.3 2112142.3 1024940.3 432452.1 1490685 1341642.4 392840.6 1954016.8 1084155.3 2357177.2 2458793.7 1528462.2 1932082.5 881439.2 700975.3 2305830.2 1753436.5 2626824.9 1964970.2 2363613.4 2319144.3 1969631.2 2051813.7 2671999.1 12138236.4 2477177.8 1889210.8 1023878.4 1791539.1 2633352.7 3215148.3 2274508.7 9522842.1 2698310.6 1465604.6 1330601.4 105152.9 543685 1776856.5 1180461.7 1906772.1 1953643.9 1489103.3 2041566.3 1860915.3 1832124.7 3592035.9 323906.1 1826107.6 2218448.7 3203982.3 1399164.6 3208710 1194910 3344649.9 1235200 1426179.9 1051262.3 1327362.7 1600170 1371958 0 1969778.6 3319368.1 230823.1 2612255.9 900875.2 1255277.1 1233778.1 1214966.8 1226049.9 949045.6 4602798.4 1163002.2 2120375.9 3365356 1089798.7 1409367.1 12987651.3 1875703.7 2035805.6 1783169.5 1209628.7 1093603.4 7861926.8 141.1023_29.5 C00207;C00479;C02001;C11506;C11507;C15508 Acetone;Dimethyl ketone;2-Propanone;Propanal;Propionaldehyde;Allyl alcohol;2-Propen-1-ol;(2R)-12-Epoxypropane;(S)-12-Epoxypropane;12-Epoxypropane;12-Propylene oxide;Propylene oxide M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple InChIKey=CSCPPACGZOOCGX-UHFFFAOYSA-N;InChIKey=NBBJYMSMWIIQGU-UHFFFAOYSA-N;InChIKey=XXROGKLTLUQVRX-UHFFFAOYSA-N;NA;NA;InChIKey=GOOHAUXETOMSMM-UHFFFAOYNA-N 141.1023 29.5 4;4;4;4;4;4 141.1275_19.4 691871.3 334053.6 291305.3 250694.9 326259.4 364617.6 757139.5 355493.6 258113.7 315047.2 670544.2 377824.1 231727.8 139862.9 263594.4 255352.1 252186.7 204215.5 392181.1 294692 254778.6 311047.5 215840.4 230127.4 264082.2 203988.9 359390.2 285356.3 313006.7 604538.5 248101.8 593612.8 274898.3 245535.5 182530.2 262691.1 182753.8 246313.5 753322.6 255635.2 181025.1 316724.1 285655.5 305138.6 1494099.9 2038953.6 308588.1 674462.1 192561.8 269813.3 199439 107169.7 0 117751.6 1158639.6 172682.6 414354.4 305184.3 282496.4 331363.5 274846.9 394802 223114.2 345803.9 129161.7 401083.5 627329.3 174035.4 400021.2 378245.5 485935.9 179013.8 443479.3 352078.2 323269.5 253323.9 156724.8 202129.7 392990.8 417751.2 258021.2 661700.4 344344 269265.9 1250420.4 389370.5 905670.2 258359.2 370383 192461.9 244682.2 386326.9 323937.6 155115.4 158741 850114.1 312008.9 206557.7 382734.4 274367.3 287794.7 348967.4 412641.9 324000.4 295746.7 243098.3 304677.8 203921.3 1208992.8 493811.6 115969.7 319751.7 281190.4 308768.1 179465.7 253457.1 605756.9 270379.4 200718.5 1338014.4 231008.9 365977.6 312043.6 275832 272820.3 222492.3 208313.8 312021 153931.5 218699.7 168454 368785.6 273516.7 340482.8 300702.5 237544.7 369533.3 508218.4 306376.7 518161.1 313769 377330.5 213057.6 311305.5 1450163.8 371123.4 152414.7 274571.7 536502.1 313457.9 219169.3 254518.4 346822.4 315269.3 294747.5 287436 257692.5 332321 271179.9 279141 348382.2 357953.7 298327.6 230938.5 238220.8 302148.5 326167.3 298549.2 1501142.6 297386.4 224299.6 263778.7 278705.4 267886.5 318077.2 1136027.3 328874.2 299602 271378.9 274510.5 2195802.1 260043.5 347175 300789.9 314758.5 342846 320808.1 324511.1 241674.6 358593.8 383092.6 326934.4 612929 289903 313505.7 358398.3 289342.7 265719.5 347878.6 268969.4 207033.7 114586.9 170568.6 680964.6 355889.1 344866.9 375652.5 347695.9 561319.4 332964.2 332310.2 396886.6 284423.3 445776 230118.6 425981 351458.4 121241.7 149171.9 318780.1 385909.6 383098.6 462229 0 2187201.6 366118.5 554771.2 337102.4 355768.4 273137.3 135713.9 535656.1 272191.2 79789.6 349799.8 350810.6 261497 332205.5 311966.7 287243.6 178614.3 391401.3 366350.6 154693.8 529551.2 339730 419659.1 141.1275_19.4 C01601 Nonanoic acid;Nonanoate;Pelargonic acid M+H-H2O Unique InChIKey=FBUKVWPVBMHYJY-UHFFFAOYSA-N 141.1275 19.4 4 141.4852_117.7 4125048.9 10930223.1 8046742.6 9476857.8 7274723.7 7767522.7 6650571.1 5239590.1 6259463.4 6994400.9 6461221.1 6444791.6 6922028.1 7007492 7056350.6 6925688.3 7155373.6 7044569.5 6232762.7 6459878 6458401.9 7214017.7 7325286.1 6723158.1 7357269.8 9981095.4 10010233.6 7203994.8 6846741.8 8381287.2 6769815.1 8419221.4 8181045.5 7681764.4 8480513.6 7456410 7576239.8 7216453.1 6734854.4 5326349 5992974.7 6716788.5 6496436.6 6145188.8 5363688.4 6617241.8 6993194.3 6907771.7 9173184 7819698.6 11313457 13520383.6 8974643.8 8898669.6 7200010.4 7908470.2 6764011.6 6911624.6 8484309.4 6557015.3 7281821.6 8686500 7755939.6 7371072.3 7597054.9 7494403.7 7265848.2 6748518.8 7554547.8 7036575.5 7300293.7 6971266.5 5736611.4 6142433.2 6289225 8668867.7 5644430.3 5760331.6 5584449.6 6178460.4 6090070.6 6234849 7334606.3 6333861.3 7052646.8 6768721.5 6801617.6 7272118.7 6483938.2 6929831.1 7525087.7 6928822.7 6191527.9 7547242.7 6812968.3 5841840.1 5759009.7 8899472.3 8961303.8 9368319.2 10458153 7821957.1 10258106.5 6207830.8 6212727.9 5621509.4 6183508.7 5515660.2 7368958.6 6573905.4 6627049.8 6476039.2 6291803.1 6922264 6961738.4 6407662.4 6224467.3 6606820.9 6078523.8 7074483.1 7477729.3 5932384.4 7490153.4 9415503 6211089.6 6560276.4 5904426.1 6947307.5 6332183.5 6266005.6 7408931.9 6710428.3 6527862.9 6713181.9 7316185.8 7073253.9 7046800.1 0 7413015 7045890.8 7131365.6 6691432 7063272.6 7407630.8 7791890.5 7144983.8 11502894.3 11385495.4 8777268.8 10764796.1 12010254 6387005.5 7013739.1 6107008.8 6752257.9 7734114.8 7922329.5 6894383.8 7143720.5 7067236.4 7577915.3 7508802.8 8564356.2 6894597.6 8391989.6 8711474.2 7482622.6 6703613.3 7298940 8257968.2 7557049.8 7562905.6 6888354.9 9820322 7229778 7057378.2 7897858.5 5903716.5 7057778.5 6963453.9 6970964.6 6301668 6705559.5 6832121.5 6100531.9 6392311.4 6414933.2 6496930.9 5863337.6 7807002.3 6169687 5590899.7 5233544.9 6097098.1 7041205.7 7247216.4 10745617.4 9535891.2 8783099.8 11447462.8 10165868.7 11034076.7 7504131.1 9437623.7 7288626 7312535.8 8664190.6 6029053.6 5376378.8 5757420.9 5522144 7058819.9 7075669.7 6636585.8 6625164.5 7414641.2 6751469.1 6612777.9 6913369.4 6791006.2 7139408 7100394.5 10983665.1 8785477.1 6855880.9 6728484.9 7194306.1 6433423.3 6168723.6 6541404.4 7273490.7 6302271.9 6452648.1 7232180.6 4558957.8 7302951.7 6901288.2 6703133.8 6554129.8 7327347.4 6755745 7758461.2 6988798.2 7474663.9 8131120.8 7610187.4 6652277.1 141.4852_117.7 - - - - - 141.4852 117.7 4 141.5325_214 11110457.7 4559971 4916635.7 4568621.1 37422776.3 9859644.2 25193813.1 21093762.1 23598098 31730534.9 2499042.3 34461937.6 27373797.9 19557474.1 32306760.4 17598252.5 38383173.7 29075378.6 2841866.1 42300334.7 28462314.9 37399276.9 20225219.5 2314739.1 28842130.3 5248914.5 5274194.8 8815891.9 58135707.4 2454155.6 40692086.1 26982153 2284595.5 9233468.3 32361672.3 2423086.5 0 32837126 23778448 17358640 21794621.2 29427023.9 24527964.7 33999139.9 23135387.1 37569734.2 26651343.9 9737282.4 3899170.2 3774503 5846462.5 8323578 8191125.2 8380250.6 25959390.9 33593902.3 25375157.9 25475991.7 30191948.6 35238455.6 33364891.1 1694957.2 55387753.8 25872096.2 37214158.8 31910000.6 33414157.6 27668137.2 40587446.7 48205078.9 922602.9 21307991.1 26338659.5 18302581.5 6141845.9 6094766.5 22780965.4 38828014 18633387.8 38754543.6 2444769 50946018.1 41919217.9 388575.5 21511638.1 26149809.7 15686559.2 27159500.3 27209425.9 12261921.3 23525695.3 738113.5 18292946.4 19407624.2 7493654 22580811.4 16923230.5 2714532.3 2692965.4 4200960 5613019.4 3602764.4 2787400.7 36601023.8 37455728.3 33063639.5 31366077.6 37629294.1 17480105.7 31554324.2 30058202.1 14490916.6 28389302.1 27661768.9 485465.3 22277832.2 0 0 10411639.6 23336085.1 15614110.1 0 26853541.4 3803543.9 34418820.3 17371247.2 26548229.7 31865811.7 0 23943345.4 20079944.5 0 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25189947.4 18430937.3 12365134 30363367.6 16812283.3 16328432.3 28522435.4 395034.9 4233780.9 24642906.3 12469241.3 21423552.5 840651.4 775261.3 1274559.2 3656501 141.5325_214 - - - - - 141.5325 214 4 141.9129_47.4 5603961.6 4253641.4 4955471.2 4569770.6 5127539.9 6242900.9 2901144.3 5093333.4 8699007.3 8472931.9 4120061.6 4297506 3159046.9 10577821.4 3200714.9 3234492.5 8680648.2 8337633.1 7273684.3 7388932.5 7931820.8 9947168 5961682.3 5060609.9 5716369.7 6280962.3 6488585.3 3732894.9 9411743.6 4992232.3 4589791.3 4919066.6 6554631.1 7854252.6 4913122.5 14589352 4480468.9 14138029.9 3942013 3331046.1 3668834.9 1733558 5034032.7 5197342.9 8608897.8 11043456.4 7626362.4 10033878.1 9755056.2 9838785.9 1810981.3 7765729 1010844.4 6456324.1 4150035.4 5839596.6 3155120.6 3490584 5492817.5 4505719.3 6850794.4 6855390.8 4358746.2 10277876.9 8406955.9 2885509.2 3486695.4 5541473.8 5465828.3 5117977.4 3279645.8 9927944.9 5835966.4 7312088.9 10373807.6 7157529.1 7107246.5 6995958.5 4987296 4622720.5 5910440.5 9219195.4 14472022.8 11940762.3 5881002 2379320.8 7267109.9 10232136.5 3754534 9093906.1 2851438.2 2897011.1 6177608.4 4396038.2 1936732.7 5266892.8 10634033.1 7352603.3 6531036.1 4188221.4 4848012.2 4738769.8 5078774.1 8902092 5516512.6 4748980 2925433.1 3983086.4 5266377.1 4614942.9 4399700.9 5291891.8 4295987.5 6606063.7 3332361.7 12540117.2 5236536.3 6985146.4 10804554 7288639.6 5426888.7 5126991.3 5604376.4 5766829.5 4383023.6 6472292.7 5583936.6 3627134.2 5238830.1 5031403.5 6046792.4 7001444.7 4377482.5 4768321 6975702.8 18935223.4 8848150.2 0 8066547 6165621.9 2798821.6 4810782.7 4922437.9 6771674.2 14136122.8 8217225.8 5353718.2 4396438 2879007.7 3040792.4 12172029.8 17001948.1 5738929 5215165 3757978.1 4844528.6 3621430.4 2658088.2 3465168.3 4806222.2 5890981.2 4094773.5 4079732.3 7023052.8 8955589.3 5640603.5 9499137.4 6215768 6118078.3 2683059.9 8443509 3539143.8 4272302.9 5035367.5 5946440.9 3512313.1 4198894.1 6811574.9 5853706.6 6185112.7 4550141.3 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4426662.1 17942961.9 4835722.7 5192527.9 9996001.4 5579166.7 4371804.9 5628697 6575203.1 6631552.4 43624876.1 7125014.4 5864895.4 15581995.4 13223837.8 6682210.3 4672545.3 4454616.1 5834914.1 7813684.6 10509432.3 4714124.8 3200073.4 3866975.3 4866565.6 3738072.6 4632879.8 5502255.4 11502908.7 4878362.6 6003350.1 16461520.1 12490983.1 5182785.1 5304811.4 5528601.2 4954450.5 4809221.5 4690979.6 12964986.5 4687000.6 3524815.1 2655207.4 3816722.1 3362697.1 141.9589_293.6 - - - - - 141.9589 293.6 4 141.9834_91.5 11534020.1 20695478 14652153.6 12814743.7 19848414.3 22074988.7 20743462.8 23137260.3 20580370.7 20813483.7 23255403.9 24739702.8 18644815.3 22439133.7 18479719.9 21785234.6 20040377.6 18441474.1 20446641.1 18670294.3 16945082.8 18618074.5 17619488.9 25255493.2 18017104.1 11737929.8 5192110 13576270.5 17877081.7 19189011.9 17671857 15601816.4 18302560.4 16759444.5 16321563.2 19693244.2 17083221.9 16922204.9 17853874.7 18363485.3 17144846.8 18745498.5 14516541.1 17724485.4 15890445.5 16773732.6 20051066.8 19270443.4 14635818.5 11256217.8 3901427.6 11997163.5 8078614.3 8208119.2 8839424.8 16448214.2 17710635.9 16004743.6 18536460.1 19083863.2 19636710.6 19235612.7 18333442.1 17983637.3 17900641.6 17743802.7 18838452.8 17877097 17574766.6 18539876.3 21393504.9 20784715.4 18238536.8 20619033.6 8756426.4 7850136.9 15736866.7 15984255.4 15137680.1 17626802.9 18667351.8 17206263.2 21214322 19174605.6 19875500 20289239.9 25018496 19143984.5 17277317.3 18361341.6 17796538.8 19462277.6 18910395.9 18607969.3 20321995.1 22561284.9 19204975.5 11460058.5 9809098.7 6480802.9 5979915.3 7224423.5 8035189.3 12881673.6 17109517.7 15715998.1 15743813.2 17326521.1 20175179.6 17117787.8 17306435.3 17650934.2 18973215.4 17057517.6 21391856.9 21098173.2 19784327.4 20158811 20076574.3 19522495.2 18464117.3 20167199.1 20608832.3 15082396.5 17989423.7 19137413.7 16530451.6 18513541.8 19001986.7 19857742.1 18113952.9 18774533.5 20999101.9 18465580.1 19318208 17918994.6 18879466.9 15366352.9 18064020.1 21205865.7 19483689.8 17786423.1 19440916.5 20152380 18856850.4 17610416.1 8565024.4 6841501 4467154.8 3835524.4 3116487.8 13480899.4 14059661.6 17025008.3 14542656 16864937.1 17954612.2 17786474.1 20015432.4 18787805.8 16991357.5 20821222.4 17235043.9 17812486.4 18118752.6 17126991.9 17582861.3 18783208.4 18923480.6 17123614.9 19013171.1 17207822.7 17186459 8596425.4 16213399.1 22045934.1 18233032.6 19390806 17086233.2 18376869.8 20838772.6 17744436.8 18495893.7 16188247.9 19088843.9 19179830.3 18713549 22792183.7 18822937.3 16205278.9 20110972.2 17270130 20461508.9 18775966.4 17335830.4 18981438.7 16815804 10377873 4727297.5 5882968.9 5351986 5014486.5 13452265 16850191.1 17331807.2 16929857 17882586.8 17256498.2 18692247.7 20515596.1 19006752.9 18221134.1 18042153.5 18848803.8 18150100.1 17864649.3 20099785.6 19128434.2 20718858 18542181 19162874.4 17551624.2 6861399.9 6132393.1 14866002.8 19933250.5 18940527.3 17985490.9 18053428.7 17011577.4 21500273.7 19103578.4 19740390.5 17721249.1 16617488.4 18354514.6 20425455.5 19166592.5 16924286.5 16678168.7 19746490.9 16536540.7 16769055.2 16506091 15021185.9 17016922.5 18137957.3 141.9834_91.5 C07295 Methanearsonous acid;Methylarsonite M+NH4 Unique InChIKey=OXBIRPQQKCQWGV-UHFFFAOYSA-N 141.9834 91.5 4 142.0083_102.8 3610819.5 18187143.9 14573975.2 16124341.5 18229115.1 8939800.7 7466426.5 5352463.9 7336849.2 7404876.2 7187832.3 5936544 7343997.7 7228143.9 8192552.5 7041833.1 10201119.4 10491855.5 7136673.1 7426914.6 7268017.3 8369718 8677293 9395257 8647384.4 18432345.6 17761241.6 4690383.6 11561196.9 10131163.9 6903652.4 10639944.2 8422206.8 8442275.9 15311378.7 7806020.3 9463048.2 8481563.9 8822262.1 10821667.1 13898960.1 11003527.7 11419254.2 16949022.6 17230737.7 14468212.3 20762986 19864694.8 14921692 12916786.6 26852984.7 34406596.1 20304689.5 20579196.2 9428089.8 10110959.8 8070618.7 6616879.9 10825341.4 7112998.1 10952687.4 10693019.9 12021085.7 9644438.6 12570164.1 12123891.7 10838903.9 8905432.9 9260838.6 11266455 7309973.9 8420014 9258368.4 8329532.7 22305582.5 20804657.2 11353737.6 7587336.7 8355504.7 8444063.9 7265148.8 9930194 12101237.5 11326021.4 10230937.6 7896753.4 9254682.4 10421171.7 10123739.3 8938513 13246379.4 7250676.5 4338548 10001062.9 11200042.7 11649863.6 8533479.7 14617225.6 15453617.3 18432464.7 22109345.2 16151786.9 17537490.5 8182941.9 5282730.1 7704789.4 7398601.7 5767434.4 13691732.8 11653066.1 11844962.8 13363097.7 12379580.9 6092187.1 14603367.9 11519316.9 7893408.3 8416817.1 7554127.5 9015325.8 7989607 11072775.9 10042592.1 16209002.5 10758557.8 9793495.5 20474038.6 11478452.8 8804794.9 8513941.1 7482200.4 6379691.4 10468596.3 11567281.9 9833911.7 8507929.6 7922985.9 14458882.5 9203366.3 16731192.1 9081634.7 8259617.9 12781198.8 9218026.9 13578726.1 13665448 26579435.1 27208032.5 21363905.2 17805361.4 30908218.2 4093615.8 8491319.7 5052837 12128833.9 8248112.6 5995330.5 7105152.7 12378208.5 11526956.7 11132371.9 8707472.8 8002911.2 7326420.4 10441610.1 18695941.4 9083518.6 8869626.4 11186667.1 13185331.8 6918345.4 12779890.6 9338490.1 22480112 6498551.6 7537221 14188705.7 10183108.6 10131418 12199165.3 11692694.6 10885748 6989844.1 10616823.1 6123914.8 9487388.3 10735498.2 6703088.9 10246215.3 10194667.9 11121860.4 11344342.7 10358770.6 8567284.4 9035425.5 12108043.2 23553836.3 15307796.7 18405779.7 26979009.1 17732528.5 21876651.2 13173962.5 14762228.1 13087807.6 10231364.2 14431764.6 11745900.6 8077988 5433954.5 8376049.9 13946504.8 5258131.8 8093896.2 13028743 12677689.3 10969318 12691852.6 6128299.6 9426274.2 9398890.5 10576765.8 24020552.7 22168030.6 13858658.4 10270384.5 13580510.4 8142198 7199270.7 10295930.5 12615335.1 7267271.8 6566755.6 7680991.5 0 9333141.8 10257327.2 10680070.5 5253031.1 7443122.8 4663093.8 8924021.5 10765907.1 9061453.3 9905679 10652577.1 9841291.9 142.0083_102.8 C18667 Methamidophos M+H Unique InChIKey=NNKVPIKMPCQWCG-UHFFFAOYNA-N 142.0083 102.8 2 142.034_283.8 0 0 670256.2 686604.3 0 0 0 0 0 0 452697.1 0 0 0 0 0 0 0 1063645.6 0 0 525819.6 0 893236.3 0 1214098.5 1267194.2 0 0 818723.6 0 0 1022673.2 1014641.3 0 1309932.7 1318604.4 0 1181407.3 0 0 456469.1 0 0 0 1948452.4 0 0 1686327.1 1745208.7 1234859.5 0 531782.5 975777.6 0 0 0 1177990.4 0 0 0 1048166 501008.9 0 0 451126.2 552368.3 0 0 0 1172552.5 762483.6 0 0 1612411.3 1143217.5 0 0 0 661162.1 1293323.2 0 922539.4 1922297.3 0 477134.8 1116043.9 1550572.6 762564.5 1166453.2 0 1582872.6 1200591.3 0 1082350.1 675061.5 947224.8 1523491.6 1830254.5 1657998.4 942897 1316781.6 2085181.9 755053.3 507399.3 1633455 996599 757041.6 1008965.5 0 766334.9 1075392 723609.3 0 1062974.4 656631.3 1250310.2 1489747.8 954589.1 1004014.8 938836.3 1361358.9 1657603 1604922.5 806343.6 935101.9 211839.2 792385.4 1923296.9 1031087.4 1188730.2 1317025.5 828331.6 972223.6 896012.6 2106062.4 1338406 1820130.4 1328219.5 969416.9 765984.1 1213026.9 1295956.9 1428486.3 2046970.3 1634767.8 1162994.3 1433505.8 959929.8 1348288.3 1091999.3 1788703.4 1912029.5 2041189.5 1567545 1568442.3 1252662.7 1743623 1117368.6 1029180.8 484823.1 1238390.1 1641901.6 1388405.4 1920259.7 534336 1043979.7 835486.3 1060056.7 1432877.4 1242551.3 2012584.8 1185298.5 835451.3 1566393.5 1731684.4 1412877.5 802495.5 498149 1507827.6 1474034.1 1283236.6 1183122.2 581816.4 1275852.7 835239.2 1035665.2 1181754.5 1021037.9 1232187.1 1819906.7 585734.6 1297230.5 1152716.5 1075732 625988.3 952477.5 1954423.1 668802.3 1449474.9 1402755 1411943.2 0 1306200.1 0 980096.8 922651 911742.8 843122.2 1803271 0 711969.5 1786330.6 511249.6 544896.8 0 787604.3 706854.5 1408273.5 812570 903462.1 1094037.2 976119.8 1759050.8 1166744.9 980983.4 1399593.4 1015712.6 1020745 1008158.3 853907.5 1067140 1436449.6 1341278 2753943.3 1135227.7 1681697.3 793106.9 1345283.9 1587523.9 1066866.7 1725134.1 1497039.1 1338316.4 1691092.4 1600018.3 1878399.5 142.034_283.8 C02026;C03145;C08265;C08295;C08722;C10522 Deoxycytosine;2-Deoxycytosine;N-Formylmethionine;N-Formyl-L-methionine;Alliin;S-(E)-Prop-1-enyl-L-cysteine S-oxide;45-Methylenedioxy-6-hydroxyaurone;Pseudobaptigenin M+2Na-H;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+2H;M+2H Multiple NA;InChIKey=PYUSHNKNPOHWEZ-RXMQYKEDSA-N;InChIKey=XUHLIQGRKRUKPH-UHFFFAOYNA-N;InChIKey=OKYHUOHBRKWCQJ-IHWYPQMZNA-N;NA;InChIKey=KNJNBKINYHZUGC-UHFFFAOYSA-N 142.034 283.8 4;4;4;4;4;4 142.0342_204.7 28574979.1 13635905.4 15048948.2 8643661 57183848.2 20982229.9 26942921 20234417.6 23248729.4 25199659.4 8615363 21986800.1 25345896 25200352.4 23662522.6 21803279.2 21493805.5 25433175.8 9441096.8 19759242.8 27240639.7 28671649.8 27452447.9 9358436.4 36312201.1 10994188.3 10976636.7 19556355.5 40550134.5 10887916.6 29309036.1 27599067.5 7641321.9 19692084.4 25858592.2 9285003.2 7966454.4 22403728.6 18483200 26277076.8 27482329.3 17336610.1 21627754.5 40752009.1 49262949 44855072 58472381.1 43700803.1 9433757.1 10941531.9 26093710.2 35930476.1 36685290.4 34667936.9 31694566.5 28317257.6 30521849.8 29555940.3 34739179.1 27421774.1 31528012.6 8254059.1 42099501.2 31177128.4 40403948.6 32745697.8 31063929 22917138.9 46926563.8 45548278.4 4776041.5 24200660.5 26894079.9 34537724.8 21296898.3 26113365.3 25531454 36911862.8 26442586 34056948.4 8517967.3 49725915.3 50242211.1 16543912 26143368.5 21459717.7 20174884.8 26810786.6 17324039.5 7748978.9 18616922.5 2444002.9 16908230.4 18341224.5 15916630.2 9770626.2 18944105.4 5702896.8 8207915 14695338.1 22651547 15862331.3 15853151.4 13309565.5 26184674.6 22603725.6 29182349.9 24288587.8 19835337.6 35381923.5 28546779.1 30145584.7 24757281.4 29783346.5 15538583 27212650.7 12911711.9 11753240.6 17307085.9 21574708.2 14624289.2 11826052.2 21410677.5 12818934.7 24468138.3 18502080.3 25483820.2 26238373 10008790.9 27194992.3 15932320.6 11084031 23865436.4 21738163.7 21132177.5 7622996.9 13637152.6 89220282.8 22509573.8 28486785 25518600.9 20902544 21831691.1 24256959.2 26089393 18941624.8 29436618.5 30252128 54755015.7 27045635.5 28065245.3 4133662.7 14541117.4 3911358.2 18547118 7615902.2 12863640.2 21344675.3 15272354.3 35523131.8 15230088.9 26780080.3 5809478.3 10373437.3 4052338.4 33974047.9 20544500.6 24834266 3136181.3 28323498 26365008.6 24787955.3 21340156.4 31153044.4 8017473.9 12005748 9116054.9 39935096.3 27742797.2 47139750.6 11241998.8 30343775.5 9785305.7 39437088.1 33742256.1 34342487.7 28237329.7 27624354.7 50367923.8 32349432.6 29609762.4 41832490.1 30417852 32106351.6 20775267.1 26673817.9 20846215.7 11592088 31781428.2 22261598.4 13764195.4 14578760.3 44647887.7 17249301.7 40547040.8 40060323.9 35950090.3 32403186.5 34928098.4 5291945.9 31645203.2 26853232.3 34252269.7 43588610.3 42452082.8 48326411.4 32181488.4 30108216.8 15843800.7 25564625.8 30719115.3 33069140.1 17048055.5 18241938.5 31603096.3 29978713.8 5759237.6 31952841.3 26008557.6 21605122.1 25229493.2 21134149.6 11315833.1 18682757.2 30711232.6 23943168.6 19092947.3 27909313.2 4948108.7 12228042.1 24893748.5 14046499.2 16379247.1 3455195.2 3262447.6 10180536.1 4937746.6 142.0342_204.7 C02026;C02924;C03145;C08265;C08295;C08722;C10522 Deoxycytosine;2-Deoxycytosine;Dimercaprol;23-Mercaptopropanol;23-Dimercapto-1-propanol;British anti-lewisite;N-Formylmethionine;N-Formyl-L-methionine;Alliin;S-(E)-Prop-1-enyl-L-cysteine S-oxide;45-Methylenedioxy-6-hydroxyaurone;Pseudobaptigenin M+2Na-H;M+NH4;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+2H;M+2H Multiple NA;InChIKey=WQABCVAJNWAXTE-UHFFFAOYSA-N;InChIKey=PYUSHNKNPOHWEZ-RXMQYKEDSA-N;InChIKey=XUHLIQGRKRUKPH-UHFFFAOYNA-N;InChIKey=OKYHUOHBRKWCQJ-IHWYPQMZNA-N;NA;InChIKey=KNJNBKINYHZUGC-UHFFFAOYSA-N 142.0342 204.7 4;4;4;4;4;4;4 142.0476_68.7 1857171.3 169467.9 2266823.5 3672457.6 700327.4 1325647.6 345923.2 2453560.9 2790510.5 8671043.8 1807530.5 3233991.2 3221334.4 5605455.2 1316907.3 573883 5822461.7 2887432.2 3123952.8 1898585.9 9031958.1 808324.1 2971071.8 2156042.7 2982247.1 3120731.2 4429012 0 1620190.5 1952898.1 3539131.8 3703697 5638443.7 2116378.6 1415834.8 421960.9 4009781.8 1732271.5 1646339.1 1684243.6 0 4093296 806177.2 3452807.8 10340222.5 7057445.8 769118.4 3927792.5 1254706.7 1513202.3 2276795.7 2011269.3 1739639.4 1704224.9 0 1249084 3021468.4 5391243.2 218885.4 688776.9 660541.2 1359350.3 4154021 4122746.7 1467692.4 931686.8 5317591.1 1743128.2 781037.5 2466504.5 1394373.1 64459.3 3963110.9 671515.7 3964004.6 1187333 2761498.2 7063712.5 2637048.1 2588126.4 3921807.3 2225966.3 1743145 7365132.7 6454424.9 1638676.3 1624093.4 4922016.2 190006.8 5390941.4 1269022.2 8145160.9 965828.4 4626013 7702247.6 4978631.2 5182111.9 337162.6 0 405925.6 4505068.9 2318537.9 2516933.3 9199825.8 1193942.5 2781120.8 6736608.2 3442514.3 4690750.8 544200.2 770908.4 4572368.8 609161.1 5222620.6 444853.8 2063016.7 3195473.1 2787377.4 3699171 443984.1 6399327.8 4195133.9 4758291.9 2608622.3 897588.1 3173492.2 2281953.6 11349036.2 3060556.8 2635483.7 3221808.5 3018356.4 2956828.6 1231583.8 5952536.5 5234220.6 355161 0 3204744.9 2603108.7 224088.2 2741983.6 6387356.4 871955.3 713337.6 2925205.8 755456 837425 805003.6 0 1371571.3 0 3293819 0 1445019 0 0 0 795785.9 0 565118.4 1688702.6 0 4242031.8 2482808.5 6702309.9 1166744.6 2026389.7 2676754.2 1356437.7 0 941624.5 6092976.4 1382383.5 0 0 3876206.8 1467599.4 6958241.3 10007466.8 1842592.7 0 4777005.5 0 607972.2 6054260.2 4119658.3 1690100.2 1408362.9 5044204.8 478491 1270521.1 7060292.5 1693949.6 3447855.7 0 7021019.6 2256861.8 1182586.8 1487305.4 913704.9 4609002.9 5743708.5 0 2096411.8 0 2028600.7 456330.4 7471940.5 1665903.6 6907407.6 2160597.3 3853542.7 3337860.5 2834526.2 1924190.8 582560 4206419.9 3890139.7 0 3717341.4 1213089.8 1869853 2516478.1 2918393.5 29578.2 3098058.5 7110933.8 74155.9 4987184.3 4527648.3 771315.2 2109239.4 5623702.6 0 3123562.2 9078188.8 460319.6 6714768.6 539967.4 866730.2 5913721.6 0 1196035.8 920482.4 1254595.9 3974629.8 142.0476_68.7 - - - - - 142.0476 68.7 4 142.0518_98.3 1729237.2 12819811.8 11142481.8 10829860.4 4557407 3372069 4053710.4 3177340.1 3704812.7 3255205.6 3594484.8 3273414.5 2707290.1 2688267.5 3923139 3056138.1 3498231.3 3931275.3 2803088.2 3372204.8 3949631.6 3222956.9 2634684.3 3524573.7 2981902.2 12151993.9 11961915.1 2246242.5 4226524.6 2815946.1 3066932.5 2574797.8 3756568.1 3607068.9 4249976.4 3443378.6 3677190.4 3647260.2 3526801.3 2774228.2 4097240.6 3365367 3637939.9 3960338.7 4357877.8 4792175.2 4958528.8 3596269.8 7677732.1 7536506.7 15493679.7 13707306.9 12740345.5 12850916.6 3027357.7 3042412.1 3558839.6 3759848 3147114.4 3187192.1 3653716.2 3214284.5 3620867.5 3372995.6 4128570 3591915.5 3229540.2 2947538.8 3421840.7 4025000.6 2779391.7 3033441.4 3600107.8 3653513.3 12667813.8 13301236.2 3538009.9 4793715.4 3948824.2 3663584.7 3341903.7 4645662.7 4948856.3 4533680.2 3310096.7 3512864.4 3463767.3 3566439.4 3389042.1 2749436.2 3782255.1 3093760.2 2549740.8 3094419.7 4044273.1 4092184.6 3823054.2 8927676.4 9603513.2 14263984.7 17228106.4 12538777 11962010.8 4665796.7 4616990.4 4535323.5 4532727 3495357.2 3559692.2 4108533.1 4116374.9 4680953.4 4128814.3 3946433.3 4159346.1 3677333.3 3479916.2 3035304.4 3365665 3281976 3762816.2 4034549.6 3419139.3 8010241.2 4040154.6 3426475.2 3982323.6 3610796.7 3483912.4 3639693.5 2520367.6 3243214.1 3374955.2 3913680.4 2488305.2 2933152.4 3324859.2 4290998.8 3133814 3920316.4 3772878.3 3082201.4 3856478.4 2845168.2 3634217.5 4334441.9 10773651.7 9505489.7 16433913.4 11486195.7 14543431.2 2216567.4 2350833.2 2433472.1 3222244.8 2286178.1 2011165.7 3703619 2661813.2 3584915.7 3382022.4 3803318.7 2665915 3176406.7 2511020.8 5266682.7 2937636.2 2962830.9 4448407.8 3544502.4 3839086.7 4326880.9 3143592.2 14918965.7 3372621.1 3455461.1 5071508.8 4163615.6 4201661.2 4769698.6 4702383.5 4567707.8 3246769.2 3858208.5 3804747.5 3844266.1 4126361.6 2952633 5308468 3064989.1 4043930 4145494.2 4165884.4 4083921 3286657 4160555.4 9633907.6 5169775.6 13077916.5 13442290.2 9294810.5 8609578.2 3484989.4 2576633.9 4083378 4065017 2804163.6 3090798.9 3517202.8 2666649.8 3863388.2 3636517.3 541137.7 3317253.9 3743488.7 3919884.3 3696350.3 3937368.4 2289878.5 3392492.8 3717504.7 4465585.3 15217183.6 14264440.6 5151918.6 4150938.2 4741254.5 4118071.1 3514331.8 4310417.5 3687086.5 2082168.3 3335390.2 3616312.5 3063664.9 2576575 4043243.1 4988185 3602631.4 2916572.1 2392381.3 2767697.2 4423001.1 8355628.3 6879169.8 8915624.9 3610449.7 142.0518_98.3 C00651;C03623;C06034;C10029;C10244;C15052;C17576;C19239 4-Methylene-L-glutamate;N-Methyl-2-oxoglutaramate;4-Hydroxy-4-methylglutamate;57-Dimethoxyflavone;Chrysin 57-dimethyl ether;Agrostophyllin;7-Hydroxy-3-(4-methoxyphenyl)-4-methylcoumarin;7-Hydroxy-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-2-one;3-Keto-scyllo-inosamine;Ethyl methanesulfonate M+H-H2O;M+H-H2O;M+H-2H2O;M+2H;M+2H;M+2H;M+H-2H2O;M+NH4 Multiple InChIKey=RCCMXKJGURLWPB-UHFFFAOYNA-N;NA;NA;InChIKey=JRFZSUMZAUHNSL-UHFFFAOYSA-N;NA;NA;NA;NA 142.0518 98.3 4;4;4;4;4;4;4;4 142.0543_99 1121377.4 3217535.4 2674327.6 2648302.9 1032879.3 858843.6 1005595.5 786689 1182323.3 826675.6 944797.7 852010.4 726685.9 628022.4 988123.5 763918.6 872561 1242623.7 913632.3 677195.6 1061608 791920.9 690023 995218 824344.9 3047292.7 3149510 632474 1193823.3 733009.1 847448.5 774400.4 956793.9 890674.9 993708.4 864766.5 1234168.8 854432.2 936044.9 612477.7 1018063.4 937062.5 867555 1038830.9 1204367.4 1305840.9 1140636.5 880254.2 2025541 1714802.4 4495702.6 3700442.7 3123964.7 3318363.4 821153.1 1042814.7 1128297.3 964843.7 761615.9 1030283.8 995664.7 871752.6 943670.3 809536.2 1025548.4 921333.3 862981.6 766859.3 856215.7 1047672.2 751062 809690 963724.5 904471.6 3412054.1 3173016.5 863946.5 1241877.9 931114.3 965712.2 997052 1181390.9 1233527.7 1093992.8 851031.6 918523.6 880494.8 902471.8 881589.7 699946.4 971901.3 795522.9 677821 827767.4 1049815.1 1098835.5 940117.3 2354850.2 2398352.4 4105437.1 4740688.4 3320491.6 3132296.5 1272836.7 1174239.2 1249249.5 1102427.8 863276.7 893844.1 1188462.4 1282797.5 1251565.8 1067737.4 921814.9 1074779.9 943346.1 898691 798141.7 929294.8 820259.5 1021311.2 1057151.1 909999.2 1937757.9 1034780.4 916983.6 1001192 945239.9 955739.4 894042.5 688011.6 878557.7 853390.5 929072.3 624732.6 840258.1 906721.7 1076066.8 820003.9 989255.9 1147154.9 871103.7 975141.6 835264.8 969676.4 1235577.3 2545400.6 2588443.2 4258731 3217818.5 3572233.3 545452.5 644680.5 724047.5 778796.7 632571.2 527021.6 1008308.3 807983.8 775420.6 936203.6 975433.5 803897.5 725904.8 718707.8 1407149.8 815809.3 776127.1 1136583.3 1041961.3 1046526.4 1204794.9 942351.7 4010477.2 934670.6 981250.9 1173698.9 954157.3 1068692.8 1171987 1086263.3 1110127.3 852586.3 980996.1 1036421 1098688.9 1203220.4 794678.1 1355848.8 941342 1165127.6 942570.9 895669.4 1228819.7 1071485.5 1098041.3 2410294.6 1207105 3454387 3557316.6 2257118.7 2183353.1 777775.2 729301.4 976746.3 1186409.3 792717.8 694897.8 792233 837880 1448294 1001151.2 763224.3 1026078.4 865767.4 1099312.4 1112679.7 1090286.3 643228.7 1025171.5 1028579.5 946297.9 4056650.9 3794657.2 1236604.4 1106620.6 1008223.3 1238947.9 929193 949873.9 1018130 598708.6 765090.9 784084.1 726203.5 552377.7 976779.4 1284585.6 864560.1 805956.6 704896.1 682109.8 1023812.8 2081119.8 1642987.6 2388647.6 978050 142.0543_99 C01630;C02243;C16625;C19239;C20568;C20570 Xylobiose;8-Oxocoformycin;Isoniazid alpha-ketoglutaric acid;Ethyl methanesulfonate;beta-L-Arabinofuranosyl-(1-2)-beta-L-arabinofuranose;alpha-15-L-Arabinobiose M+2H;M+2H;M+H+NH4;M+NH4;M+2H;M+2H Multiple InChIKey=LGQKSQQRKHFMLI-BCPXLOOFNA-N;NA;InChIKey=CCBSJXHUMYNUKH-MDWZMJQESA-N;NA;NA;NA 142.0543 99 4;4;4;4;4;4 142.0652_46.2 7259898.7 4020413.7 406936.4 376821.3 2957352.1 2607980.2 2146989.6 2782312.1 1907329.9 6293937 2077584 2789595.3 2729528.8 3553810.9 3060558.7 2510441.4 2443817.2 3921438.9 2937045.1 3238321.7 2255515.4 2511969.3 2074206.7 3350829.3 2686513.7 953639.5 711798.2 2318263.2 2657428 2653885.1 3465083.1 3919849 1582757 596505.1 5207272.7 1352654.8 3417316.2 2231234.8 4143728.8 3598473.2 2519749.3 1817511.4 3171041.6 3155111.7 6722018.9 2567109.7 3121285.8 3285544.4 1019702.6 1159148.4 1937461.3 827584.9 4347096.4 1700225.4 3855745 1727132.9 2484290.8 5747075.3 2788404.7 3116369.7 4341010.1 5694310.7 1718931.6 3544470.1 3770414.2 3663740.7 3540732.3 2236350 2881695.8 3538565.9 5767844.5 2845205.2 1990916.9 3071669.5 1005904.9 599124.9 1869254.1 1587636.2 2482925.6 2977072.8 1879722.8 3077567.4 2699253 1648512.7 3427435.8 3046191.2 2961097 1914145.3 2689317.8 2237762.8 4087259.6 1676772.1 2684359.5 3187691.3 2362945.2 1488260.1 1450807.1 3385392.4 1453088.4 2109366.6 3089580.7 2051551.3 1909746.8 2318945.1 2378694.9 2153780.8 3710173.9 2654405.9 2286081.8 2856051.8 2677828.2 2518215 2730420.4 2549545.5 2558478.6 2470847.3 2381284 2454536.9 2429717.2 2372801 2964846.8 3054242.3 3269153.6 1787613.2 2814423.1 2242702.9 3771278.8 2621119.6 2219999.5 2542560.9 2780836.3 13064937.7 3735820.3 2991745.2 2526165 3377703.4 3301165.8 0 2704015.8 2442906.5 2865397.8 2368624 2780017.8 2480102.6 2842962.7 2496209 2299061.4 1751269.7 2194389.9 1491386.3 7756099.1 0 5293496.1 2724874.3 1560475.7 3274809.6 2502087.9 2832771.6 1775493.3 3180104.4 2829124.8 4274969.1 1547323.4 2281433.6 4365363 2992913.4 5536636.8 2239558.8 1751611.9 1712144.8 2394617.8 2250428.3 2922244 1872178 573420.4 3305663.3 2048738 4866702.2 2148285.4 3129725.9 2881010.3 2147866.9 2504334.1 2942841 3830002.3 2828855.9 3516541 2564022.2 2387980 4184187.8 3147755.8 2666040.1 2561511.9 4744956 3227210.9 2446746 1810448.8 1431060.7 1267029.1 12394632.1 2104761.8 1867531.9 2900233.8 2282197 2268548.8 3373452.5 2032623.7 2515305.6 2704184.3 4514641 1872558.9 2239038.8 5036213.6 3391369.8 2756127.5 2354759.3 2626849.5 2149416.7 2099019.5 2512633.1 2583874.5 2404826.5 1924311.9 1828010.4 2345488.2 2994987.2 2932818.2 2635140.7 2475789.1 2548885 2081852.5 2591583 2136984.5 2400532.6 0 2421384.5 2475915.8 2900818.8 2109684.9 2879892.5 2878784 3489857.7 2797393.8 3297710.4 1849007.3 1862573.3 3055442.8 142.0652_46.2 C01779;C07313;C15084 Albendazole;Streptozocin;Zanosar;23-Diphenyl-3-(2-pyridinyl)acrylonitrile M+H+NH4;M+H+NH4;M+2H Multiple InChIKey=HXHWSAZORRCQMX-UHFFFAOYSA-N;InChIKey=ZSJLQEPLLKMAKR-GKHCUFPYSA-N;NA 142.0652 46.2 4;4;4 142.0864_224.5 1275359.7 2107195.3 976033.7 1935633.7 1016710 1330160.4 1775890 577269.8 2234806.7 2337458.8 1930290.4 1135986.7 1750180.2 474847.3 986399.8 1580022.7 886170.5 889640.1 671687 1555192.7 1070674.5 1916017.6 1665067.2 1419347.2 1101372.8 1446652 1422986.3 1057156.7 1778449.4 883888.5 1171163.3 2260188.3 957190.4 1897113.9 2046461.5 2774427 909307.8 1195426.3 864457.1 1028252.2 1177976.5 1195980.6 1680444.7 1748037.3 1771812.9 2045827 1271208.2 1344218 614768.7 1858119.3 1310570.6 1640910.4 970606.1 1139513.9 1893077.3 1755242.2 614913.6 1288787.6 721913.4 1562408.3 1498993.6 1361412.5 1889634.1 789439.4 1053196.7 1304494 1582150.1 1260060.7 1987324.4 1886830 863771.8 2427844.3 1188579 1306607.7 2987677.7 2054194.2 1093705.1 1518004.8 900749.2 1523071.5 549979.5 1102241.9 605547.2 1470668.4 1050405.1 1312180.3 1528737.7 1334191.2 814495.5 1218969 1384969.5 978273 2489328.5 2332958 1448764.6 1020366.9 1551638.3 1595966.4 1595680.4 2288398.5 2230829.7 2170104.5 2220125.3 1482381.1 1483710.3 1656181.4 1138988.7 1658352.6 819318.5 2240714.3 1372724.7 1321529.9 1811751 1014698.1 1730853 379857.5 1105929.7 1634231.6 988569.5 1348593.7 2147225.9 1919585.3 1345965.7 1232259.6 939852.4 1910138 835684 912216.5 1785376 407531.6 872235.8 1048098 1715491.9 906587.5 1253577.7 1184988.8 2224689.6 491864.6 1046708.1 1426637.4 1457647.3 1717826.8 1238460.8 1405695.9 2347713.8 1438037.8 1039147.1 2002271.9 2275880.1 1632820.1 1761419 1400028.6 1546705.8 1926191.2 1210497.9 2230598 837106.8 546773.7 1525830.8 1847767.6 1470856.3 673289.9 1177931.2 1381109.1 1176623.8 1934873.7 1611885.5 1601889.4 745825.1 1194533.7 1123845.7 1128249.3 780598 1722018.4 947849.9 1227022.2 834475.9 2178770.2 1555366.8 1365476 869926 1684513.2 1168443.9 1603897.4 1781436.9 1511988.3 1059041.2 1312311.3 1702205.7 1296925 1207669.9 794431.4 799386 2146079.3 2089500 685179.1 2784177.7 759849.2 2777147.4 2275255.7 1312549.8 1664917.3 1200959.1 690831.5 480044.4 1884554 1591745.7 1168908.3 722974.8 916751.1 1360733.5 868353.8 1493838.8 516403.5 1707057.2 1133597.5 918223.3 1507281.4 1459154.9 1373781.4 1716909.9 806229.2 3163076.5 2082549.9 1305869.2 1668249.5 2336119.7 1620746.4 1306788.1 1334695.6 1645762.5 1543548.3 891608.7 1440897.8 2381035.9 624970.2 936377.6 1443334.3 1351983.4 2355022.3 1877108.4 1684551.9 1595540.9 1337198.7 1811143.8 1211886 1182677.7 142.0864_224.5 C07505;C08287;C10128;C16821 Ethosuximide;Hypoglycin;Hypoglycin A;Hypoglycine A;L-Hypoglycin;Arecaidine;Guvacoline M+H;M+H;M+H;M+H Multiple InChIKey=HAPOVYFOVVWLRS-UHFFFAOYSA-N;InChIKey=OOJZCXFXPZGUBJ-UHFFFAOYNA-N;InChIKey=DNJFTXKSFAMXQF-UHFFFAOYSA-N;NA 142.0864 224.5 3;3;3;3 142.0864_49.6 13970713.6 15402140.2 9580597.8 7976831.4 8406423.9 10096403.7 15976747 16860676.8 3127064.7 24979377 2655303.4 4455093.2 9001190.2 3653484.3 13330257 5758686.6 14886064.4 2175187.7 4566095.3 8144402.5 14920950 2434949.1 15134344.3 5442115.1 4106915.1 6611005.8 3773160.7 2475110.6 903041.3 1474227.9 14967398.1 12016917.7 2713841.8 11385287.8 5665730.9 2984511.2 3195503.9 4841051.3 4272664.5 8572469.1 2441235.3 4776782.6 10951706.7 3910156.2 24672477.7 10552879.7 5581378.3 3459755.6 3349277.7 1251443.7 6866303 911807.8 4188266.2 5948323.9 18557221 12526293.4 16980174.2 16284894.3 26430244.4 4294036.7 8441888.6 2869238.6 13935054.7 17688450.2 6383507.9 8769434.7 1899754.1 8755572.8 18838620.2 2003989.4 2921991.1 13834582 10554465.8 9894808 1512715.8 5549795.2 12318244.3 13875438.7 8882025.8 8912507.2 5107799.4 9527223.2 4049335.6 8690209.8 7570885.5 2298922.9 5860057.8 5235522.9 302797.6 1633632.9 1457981.2 2798035.7 3904077.4 9003964.8 7631276.2 5501483 16621662.1 2702646.7 1510841.1 9516790.2 4385826.7 5663266.4 3112075.2 8997064.6 6560830.9 10067078.7 2969021.1 24049468.7 2671554.5 6686033.7 3199427.6 8053191.6 2880490.9 8994521.5 10927934.6 9229388.5 7858777.2 7333245.2 19631620.9 9706640.3 25462357.9 8078140.5 2828771.3 2412811.1 5399126.1 4342552.5 2508423 764552.9 10144550.1 6962831.7 13554857.5 12121304.1 10803236.5 5639528.1 13248021.4 17157334.1 2105203.1 1990301.1 7868319.8 1142186.5 3834465.5 4206177.8 19912315.3 8195527.3 8206859.6 4554565.5 5125472.8 2491713.1 10805849.6 2310884.6 1604003.1 4181499.1 5872919.2 7038844.1 18211014.7 4495733.8 4441965.1 8464544.5 8940523.5 2386226.9 4970422.3 6954637.3 2281324.1 3436197.1 9145157.6 9732017.9 15025874.4 12811786.7 4982799.6 5114119.7 5044316.6 4977070.4 4865408.6 2888099.2 3727727.3 2969526.5 3422252.6 2326420.8 14215035.8 16966778.6 5414434 8819451.3 12406225.2 5776162.3 6964132.1 6414923.6 30050587.8 3633915.2 9007835.5 6324098.9 6893606.5 7789927.8 5859946.8 8063150.4 27164787.4 13764414.1 8825041.6 3168705.2 8200576.8 7534480.5 5167757.6 1696380.4 9749442.3 5330516.9 1727571.4 10184400.9 8177277.4 8073019.4 6328216.4 10802286.2 17619924.2 13148962.6 21941948.2 2857698.7 8333666.9 6416264.1 2993266.1 3252874.1 2200203 3229050.1 3783696.6 6176640.8 5974602.7 2815981.6 5226106.4 18504937.1 7620345 8140972.5 19070424.9 4568741.7 2691620.4 2700618.2 2415637.3 15697763.3 8213153.3 3985309.6 15479199.9 14797500.9 10828026.5 4115824.6 25042850.1 2678869 2986913.6 4270566.8 2284574.4 3273237.9 13554822.4 142.0864_49.6 C07505;C08287;C10128;C16821 Ethosuximide;Hypoglycin;Hypoglycin A;Hypoglycine A;L-Hypoglycin;Arecaidine;Guvacoline M+H;M+H;M+H;M+H Multiple InChIKey=HAPOVYFOVVWLRS-UHFFFAOYSA-N;InChIKey=OOJZCXFXPZGUBJ-UHFFFAOYNA-N;InChIKey=DNJFTXKSFAMXQF-UHFFFAOYSA-N;NA 142.0864 49.6 3;3;3;3 142.1227_222.9 2891382.1 8196328.6 9100373.6 4272947.3 4124470.2 4868983 3759233.4 1942589.1 7048181.7 7060692.6 6999253 5851619.5 9561896.2 2961158.2 5485909.4 7142934.9 1943090.8 2535493.2 6341234.8 4965045.3 4731914.9 5456049.3 2028083.7 4275258.9 3666605.6 7798288 8805009.7 3859099.8 3314522.5 6902466.9 5678177.8 5954848.5 4683976.7 5151520.7 6854385.3 1601820.9 7640383.8 5975742.4 1358643.1 1781125.9 2943678.2 7819734.5 6102396.7 542321.2 2841827.7 3680802.6 2696866.7 3488374.2 7584248 2019739.1 6937463.6 7063148.9 6260511.4 6923632 7939085.1 4926968.9 3963272.8 3052257.5 4841533.8 5880680.4 4596207.2 3884074.5 2768147 5727866.7 2013135.9 4473903.9 8129529.3 698085.9 4047465.8 4325017 3342195.1 7134379.6 8063910.2 3547884.7 8108209.8 7271322.5 4000812.8 4258319.9 7661214.2 2805112.7 3723447.1 4724534 7772205.8 3970260.9 7850325.1 0 2136426.1 2877075.7 2881211 3903857.1 5398349.3 5305376.1 1111256.8 3143047.9 3379767.7 4941245.6 5499378.1 8799316.4 7981825.8 9687805.3 5615026 7108035.3 5534603.8 1580505.4 3442514.8 5392195.2 3583052.9 3336984.1 5145327.4 3937151.4 2445316.1 4529692.2 4431492.5 3138511.7 2896323.8 8707464.7 5415411.4 3317544.6 1896492.8 4428286.9 2181019.5 4732943.1 4799149.5 8161633.6 4490622.1 2959685.8 3616204.6 4172954.4 6321287.8 6542036.2 6000536.6 7314651.9 4936921.6 6357562 6516259.4 6508324.8 3905016.7 9340322.7 6980269.3 2097667.5 1688429.3 4511083.9 3992598.6 1602534.4 4072347.5 1330717 9155560.9 12036399.8 8456592.6 5234765.5 5232698.9 5454462.9 4881722.7 5315544.2 7140122.7 5159898.7 6695032.1 3349545.1 8133990.5 1453817.3 4681942.9 8048937.4 4596182.8 789368 4652616.4 4957580 6429808.9 5483492 4505528.9 2145854.3 2613026.6 5244498.9 3533146 8239707.1 8923145.9 4172228.5 2470095.6 7167984.9 5612745 4262143.1 2944508.5 7753773.8 3245518.5 3854787.8 2078409.4 7475288.8 1502643 6562625.1 1143415.1 6883745.8 4736783 3157387.9 8749290.4 7295110.7 2721170.7 5102933.1 12119034.3 3855593.2 6377698.6 3499419.1 5527668.3 8143740.4 5685018.1 1785439.7 5531997.3 4872338.3 8135568.8 3618343.8 4271995.5 2802780.7 2460358 1991931.9 2349051.5 5114182.7 3079816.7 2002528.8 3409793.1 9411564.5 5298053 3355623.3 5099529.2 2411975.4 6168492.8 12982665.5 7082749.8 6041037 5812205.5 5829641.1 5449498 7259580.5 4839020.1 3503197 3439846.2 2555262.3 3572495.4 8339800.9 3242811.4 6268255.3 7097524.2 3731267 6708472.3 9162258.5 3188570.7 6313784.7 6355886.5 3301102.6 1872412.9 142.1227_222.9 C00729;C02066;C06179;C06182;C10864;C11359;C12440 Tropine;3alpha-Tropanol;Pseudotropine;Hygrine;()-Hygrine;Pelletierine;Physoperuvine;(-)-Hygrine;Trachelanthamidine M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;InChIKey=JEIZLWNUBXHADF-UHFFFAOYSA-N;InChIKey=BKWVNPXVPQOROM-MBPFSUDVNA-N;NA;NA 142.1227 222.9 3;3;3;3;3;3;3 142.1227_288.8 3830613.5 3521579.2 5825282 4744348.8 2144996.7 4930835.5 5290885.7 6730383.1 4477081.4 2140745.1 3666318.1 2921489.2 2963004.9 7809045.1 4415038.8 4068282.6 4187014.4 1544010.9 3988224 1872482.1 3815776 6020164.6 4038625.9 9149798.9 4295503.7 3552758.2 132737.1 3907402.3 2167909 3265855.3 4185079.5 2452002.9 4488987.6 5069920.5 3606249.2 6669827 6733176.9 6117410.9 2940060.9 5161889.8 5120614.3 8331954.9 4290487.8 7901759.7 6661532.4 4097122.6 8188285.7 3542123.2 7795005 439725.4 3093120.1 3712756.2 618456.1 2098731 1427282.8 7533250.3 2073636.9 4123158.5 3660008.8 5746536.3 4539075.1 3419746.7 5577066.7 2749702.7 4660193.3 6209381.2 6863253.3 7335713.3 4403697.1 4811691.6 8476931.6 1904044.8 7100350 2869146 2792539.2 4736634.4 3583317.7 2831776.1 6772937.4 1157590.4 3290935.6 2187041.5 8137378.9 4648765.2 6412700.7 2731354.4 4306726.3 4059822.8 5424033.7 4131984 5000400.4 1001692.8 3099799.7 4545849.1 2515420.8 7994962.3 7169258.2 5096315.2 3137203.1 4789361.2 1980188.9 9823900.5 6357916.9 2201773.5 5053935.3 3748533.5 4133982.8 3586550.4 5496004.3 2672110.5 4862278.3 3701398.7 7049839.9 3949107.3 5212305.8 2862306 3641562.8 3065047 7789422.4 3630339.2 4097065.9 3853014.5 6943378 5350259.4 869147 2008469.3 5086552.8 3540075.2 5272526.7 2319374.4 7179786.5 5786810.6 3873589.3 3577200.9 3945034.1 5993983.6 6881073.2 5874516.3 3170824.7 2229710.9 5046712.1 5333710 5555967.7 3147935.6 2029995.8 894772.5 4068100 10165871.2 2555299.9 2369399.1 897403.9 5311604.3 4174524.7 6278846 5216896.9 4223997 3464306.5 5976502.8 3008105 3421482.4 5141795.6 1898349.4 3412361.2 632555.1 5178569.9 7346731.3 8707648.1 2328456.1 8075567.3 3387198.4 3213359.9 3417776 2273283.7 2137471 4741306.4 8467985.2 5311408 5052593.8 2591148.6 5896789.9 4730792.6 5596420.7 4197934.1 3119955.6 662286.9 6444606 4707688.9 7889294.9 1725274.4 6116590.2 6841545.1 3888766.4 5291086.1 5659932.9 2499176.8 5620124.3 7857733.7 3749437.3 4238258.6 4766508 8680631.3 5433198.8 3569035.7 2168731.6 4851700.4 3857647.4 6719765.9 3787592.5 3403558.3 4053311.6 4975826 506556.2 495734.5 3889529.9 5823416.9 3925236.8 2917541.1 4069896.2 4661376.7 3959469.5 3668976.4 6146532.1 5780332.2 4562845.9 3147990 2129733.6 6272245.4 6142723.8 1224300.7 5198940.3 6029409 4327370.8 5906211.8 5577619.2 742567.3 2093397.3 7830286.6 2256478 8447632.1 5625005.1 2713612.9 7709140 2189165.8 5526144.7 6672579.5 4612046.6 8021185.8 142.1227_288.8 C00729;C02066;C06179;C06182;C10864;C11359;C12440 Tropine;3alpha-Tropanol;Pseudotropine;Hygrine;()-Hygrine;Pelletierine;Physoperuvine;(-)-Hygrine;Trachelanthamidine M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;InChIKey=JEIZLWNUBXHADF-UHFFFAOYSA-N;InChIKey=BKWVNPXVPQOROM-MBPFSUDVNA-N;NA;NA 142.1227 288.8 3;3;3;3;3;3;3 142.1228_20.2 3520765.9 3742977 3160448.8 2748040.6 3505775.2 3237860 3481616.2 3920927.6 3092998.1 3096088.7 2589752.1 3553814.6 3318791.4 3227803.6 3514166.2 3349880.6 3404251.6 3558866.8 8315655 3298807.4 2920003.3 2912722.3 4007476.7 4364931.2 2926139.5 3109417 3014477.3 5596236.3 3520931.8 4830612 4101223.7 5426717.6 4072667.9 3767427.8 3822841.5 4456750.9 3328975.5 3856209.7 4289033.2 2750654 3913355.2 4113671.8 3971945.8 4079595.9 3567609.9 3284471.2 4774476 3030167 3376380.6 3222361.9 3294286.5 3710217.7 3309475.1 2855657.5 3010555.1 2437954.2 3367717.6 2694244 3069053.6 4138902.2 3944441.6 2602246.9 3407014.1 4137847.7 2582093.9 3431437.8 3646704.6 3799401.2 3623781.7 3506550.8 3824870.8 4557607.3 4910223 4589649.8 3297938.4 3822455 4185318 4206244.1 3718041.2 4142572.4 5075927.4 3978365.9 3718233.4 4597837 4266176.7 2079576.1 2004253.1 2715529.1 4061852.7 4739026.2 3513734.9 6916594.5 4850762.6 3708080.9 3560582.1 3996956.3 3800834.9 3202809.4 3743942.6 2816786.6 5509412.7 3578407.1 3423794.9 3692389.3 4072508.6 4009596.2 3659083.4 4502970.6 3158818.1 3922377.5 3795994.6 2587008.4 3465055.4 5329797.1 8066258.4 4193192.9 3674179.9 3123333.4 2765002.1 3983022.7 2779030 3697348.5 3801383.1 3170012.2 2945121.4 3831825 3072208.9 3560048.5 5360863.8 3346566.3 4080262.6 6103571.6 3819785.1 3497554 3980204.6 3435929.4 4063003.1 3043546 2844774.4 3763897.9 3920847.9 4055143.2 3508330.7 3824437.7 4165260.9 3336673 3260877 3126340 5503447.1 2184101 4362688.2 3920075.1 4254875.1 5150710.8 3799385.6 3960123.3 1574751 4003252.1 3266876.1 3996040.1 2913976.6 2714621.1 3621512.9 3647760.2 3473033.5 3961686.9 3934125.9 4282005.4 4587324.5 4063037.4 3126085.8 5698542.5 2927900.4 3975561.9 4027787 3174537.2 4658911.1 4277348.4 2167096.3 4509538.5 2832865.5 5395317.3 3833141.8 3461088.1 4523173.2 5064329 3654098.2 2527046.5 3700111.7 3745980.3 2717064 2045603 3122310.3 3337825.4 3536497.1 3635212 4504956.7 3615389.2 6331296 4835407.7 3729588.2 4071958.6 4247278.8 3618226.5 4959667.2 4110405.4 4778448.6 3866678.8 4131595.9 3611343.2 4426963.9 3073233.5 4060915.7 3662483.7 4606799.4 3300817 4791251.3 4527001.4 2055935.6 4196270.6 4444044.1 4078977.1 3573196.3 4067446.4 4393650.7 4058323 6678272 4367390.3 4111811.6 3884727.1 4288684.3 4172931.2 3410711 3328304.5 3587579.4 2681325 4300151.3 3874747.4 2363654.3 4375280.3 3242141.3 3836385.8 1838915.6 3773104.5 4019072.7 5527217.3 771972.6 142.1228_20.2 C00729;C02066;C06179;C06182;C10864;C11359;C12440 Tropine;3alpha-Tropanol;Pseudotropine;Hygrine;()-Hygrine;Pelletierine;Physoperuvine;(-)-Hygrine;Trachelanthamidine M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;InChIKey=JEIZLWNUBXHADF-UHFFFAOYSA-N;InChIKey=BKWVNPXVPQOROM-MBPFSUDVNA-N;NA;NA 142.1228 20.2 3;3;3;3;3;3;3 142.4837_118.4 5194756.9 7660344.8 5262344.5 6212466.2 3505148.4 2569120.1 3620441.8 4107774.3 3636118.2 3516429.6 2318718.9 1828345.9 2919246.3 2873489.7 2472663.4 1434128.5 1714749 2717944.4 1664016.3 2576188.5 3027227.8 3272547.1 2977173.3 2886708.4 2003851.2 6409015.3 2805610.2 1610352.7 3751292.4 2690234.3 2683055.8 3349201.7 3240489.1 3137823.4 2362327.1 2841080.7 3437084 3031087.6 2078540.8 2142623.6 4341538.7 3931764.6 2479133.2 2661946.4 3637468.3 3030026.9 2289258.7 3833650.6 1892418.6 6302940.7 5658360.3 7680536.9 6772395 3785516.5 2584275.9 2613379.7 2854833.6 3060329.5 1944962.9 2980664.6 2931476.8 2641321.1 2381311.9 3327902.5 3013886.4 3178277.6 3840182.1 2855162.6 2487124.1 2779632.7 2830492.2 2979930.4 2860385.8 3323794.6 0 9114178.9 2567182.1 2599470.2 3103985 2412958.7 2514096.2 2848624.1 2558374.2 3427217.8 2704785.2 2633885.6 2415726.9 3113425.9 2743693.1 2230116.1 2936485.4 2818780.2 3173030.4 3180281.4 3110618.7 3034477.7 2711764.2 3712447 4861166.1 7615493.3 6959577.1 6908871.3 4002227 3171711.5 3461668.2 3564766 4120490.5 2120612.9 2398753.4 3606634.2 6698834 4045697.4 3108237.5 3887552 2664648.5 3418921 3117541.4 2970910.5 1944466.7 2928573.4 2854265.2 4135571.8 2225156.6 5392776.9 2712169.9 3110092.2 3937884.9 2214887.2 2010369.2 2421739.6 2295242.7 3338057.8 2306233.2 1836652.6 2984447.1 2271117.6 2967742.3 0 1930604.9 2941911.2 2358377.6 2758384.6 1900371.8 2418502.2 1698256 1830898.8 2224157 6296754.8 4866607.4 4326888.5 6281147.8 3105253.4 3317589.4 1454594.3 2526340.3 2630826.6 2889306 4154201.2 2448010.1 2283404.4 3688937.9 1574828.8 2847166.3 2137210.2 3362058.3 2836460.4 1549507.2 2957798.9 2647906.4 2904635.1 2969196.1 1598501.6 3110480.2 3518962.2 4293673 3654282.1 1870525.8 4964983.4 1325921.1 6405446.4 4091866.8 3726658 2397208.4 2621214.2 4268125.9 4163067.9 2264794.8 2182237.1 3361279.7 4087675.9 3366195.9 4125042.7 2425548.3 3009281.6 3235769.7 4297355.2 2799907.4 3690901.9 7338309.9 4566247.3 4989314 4439373.3 1487279.1 2479656.1 3353463.9 3156658.5 2995145.8 2801234.4 3966955.2 2911106.3 2061788.6 2417212.7 1855813.7 3779762.1 3306074.4 2873699.7 3407252.5 3924717.2 1505257.6 3787226.5 1841244 2129156.1 7147786 7289278.7 2362658.9 2748280.6 3236595.8 1378696.9 1870532.3 2130890.6 3534038.6 3054944.6 4635411.4 3759480.1 0 3091931.6 3684028.5 2517252.4 3438166.5 2270874.2 3114643.2 2386029.9 3513521.9 6780815.8 4744455.3 4960247.9 2203275.3 142.4837_118.4 - - - - - 142.4837 118.4 4 142.5053_119.8 3924389.6 7766359.6 7073930.8 6735562.9 3880789.6 4564326.5 3478859.8 4698593.6 4000749.2 4507782.8 4276542.6 3270566 2844861.7 3398146.2 3717035.4 3722913.2 4010773.2 3506476 2789471.4 3900443.5 4984656.2 2254997.7 3919940.4 3994398.5 3632851.3 7933545.2 5585934.2 4317653.1 3523969.1 2359116.4 4272147.6 3001633.8 3766777.1 4307110.5 3414445.7 3499523.9 4541459.8 3576043.6 3319641.1 3210970 3695124.1 2572802.6 3160648.2 3674005.5 4217873 3405669.8 4130477 4358022 6299897 6528265.6 7387664.7 8522292.4 5545160.1 6763372.6 2950056.2 4118805.3 4000121.5 4273571.9 3766889.5 3994517 2970827.1 3525204 3249134.9 3744137 3267527.1 4513084.3 3346580.2 4149780.5 3626714.3 4129725.5 3354356.4 3596167 3736131.2 3238359.6 7383629.4 7881053.7 3673527.5 3743566.5 3854916.1 3938927.2 3593917.1 3542127.6 3998654 4321862.7 3793405.7 3283872.2 3820008.3 3581918.9 3648705.5 3738309.8 3286598.2 4027050.1 4715191.6 3537024.3 2284952.8 4098552.2 4149662 6342554.5 6888232 7942495.9 5844982.5 6714987.7 7287649.7 4177588.6 3424652.8 4330895.1 4333547.4 3513699.9 3447680.7 3959381.6 3866173.9 4170375.4 3506007.5 2930214 3890606.4 2976615.4 3509980.8 3513392.5 4267538 3624172.8 3106797.3 4958714.5 4257549.8 7403310.2 3313172.6 3942493.4 5398393.2 2903701.7 2852913.8 4014311.6 3132790.5 3412423.8 4251782.8 3975671.7 3548119.9 4081875.4 2871490.5 5398851.4 4338517.1 3537280.2 3832640.1 3788003.4 2945272.9 4644410.6 2683635.2 3381561.3 6264480.1 7361864.4 8890112 7537941.1 8261066.6 1823965.5 3463123.5 2827261.5 3548697.3 4050762 4133518.8 4684783.8 2098380.2 4586235 3040965.2 3782860.1 4771442.1 4685975.6 3741431.9 4997207.6 3746943.1 3037868.7 4062698.1 3545124.2 4007115.7 4348720.2 4039109.1 6698277.5 5640148.5 4570017.1 4761772 4011265.2 3073038.2 4327201.9 4169431.6 3633483.5 4230986.8 3750606 2885185.3 4540430.9 4545550.6 2137038.6 3133134.8 4033930.6 4572762.6 4126439.8 3243297.9 4584484.6 3317871 3908386.2 6207807.4 4814377.5 7306958.1 4075130.2 5978199.9 6458076.3 4050623.5 3525964.7 3640703.8 4553564.7 4641748.7 3682829.4 3829564.1 3997997.7 3338952.4 3521999.1 3842392.3 2182079.8 2251713.5 3942192.4 4294678.6 3706955.5 3172765.5 3953888.5 4104478.6 4061102.7 8978288.9 10175799 4101152.7 4144091 4209277.6 3906817.2 3596994.1 4420560.4 3107936.2 3021751.5 4040127.6 4240386.3 3949805.9 2833796.8 3930487.9 4211968.1 4550986.4 3646921.2 4085629.8 2949905.4 3483651.3 5101306.6 3978824.4 6214154.4 4570610.2 142.5053_119.8 - - - - - 142.5053 119.8 4 142.5305_201.7 0 0 0 3542861.9 2431814 1374713.4 2287086.7 770273.2 2014743.5 1897205.1 0 2014550.8 1668894.6 1645455.9 1746657.7 1392063.5 2381539.9 1709547.9 7051375.5 2761683.3 1750069.5 2267529 1623336.7 0 2349963.6 0 929620.2 285392.5 3881598.1 0 2426266.6 1429616.5 0 1233160.5 1735878.6 0 0 1923309.8 1259153.6 1494025 753281.7 1496327.3 1354315.2 2039248 2138630.7 2179676.7 2231072.5 1215470.7 0 0 0 646452.7 1489992 0 1816959.5 2331647.9 1796080.9 1794661.9 2103279.8 2373129.9 2329891.5 0 3943366.4 1744927.5 2643966.2 2221834 2355602 1957718.8 2919788.2 3296081.4 0 1449614.9 1844321.6 1822234.3 0 0 1638340.1 2849593.8 1918294 2734256.9 2234509.5 3636296.8 3163833.9 982090.7 1556362 1751746.2 1611072.8 1905414.2 1836640.6 1198612.2 1572384.6 0 1239629.9 1329082.8 924505.1 1544285.9 1176712.3 7897540.9 1799810.6 0 679660.2 0 2507095.6 2601304 2485904 2018074.8 1897846 2728878.9 1063001.1 3512015.1 1827658 1295809.7 1749204.9 1575144.8 0 2157394.5 0 0 2074512.6 1369089.7 960503.3 0 1603079.1 0 2106246.1 1010651.9 2746178.3 1986874.2 0 2286273.3 1186307.6 0 2304544.8 813187.1 924137.1 7103110.1 1550172.8 0 1797017.4 1591691.8 1734833 1988205.9 1902249.4 1819376.6 1651634.2 1192272.7 937996.6 803711.3 0 0 0 0 0 0 1328414.8 752929.2 529390 1022390.9 428510.1 2191018 1709528.5 892844.4 0 684579.1 0 2539693.1 1210683.2 1577772.3 0 1224633.3 1729518.7 2052222.7 1857062.8 0 277408.3 0 0 4675415.6 2191838.6 3380821.7 0 1785197.5 1342550.5 2594917.8 2750388.3 2357480.5 2599315.1 1632055.3 4242083.7 2478731.9 1554896 3388856.3 1800872.3 3165081.8 2749244.4 2789725 631959.2 420536.7 0 0 0 0 2946375.8 1540164.7 3305566.6 2552394.2 3243765.2 1534908 2973963.3 0 2217300.6 2042446.8 2065397.2 3729331.5 2818656.9 4177465.9 1775180.5 2007418.7 1178186.8 2009344.6 2859136.8 2644141.6 0 0 2301636.2 1463826.6 5457015.8 1520715 1188795.6 1216598.6 1635767.8 1498988.9 800228.6 931865.4 0 1270267.9 629944.9 1904177.1 0 415600.7 1354021.3 782605.4 1070163.1 0 0 0 0 142.5305_201.7 C12987;C18402 N2-Acetyl-L-aminoadipyl-delta-phosphate;Fosthiazate M+2H;M+2H Multiple NA;NA 142.5305 201.7 4;4 142.5359_198.5 108899582.3 54455303.1 48709357.3 47413427 75463372 31616843.2 28115732.2 24648709.6 25758592.2 32632404.7 34948337.5 34696209.3 33801292.2 31903638.8 29991763.7 27373483.6 32891620.2 26014580.6 31151533.3 34231581.4 31949396.6 32212178.6 36098908.6 34760186.3 34032832.8 35938893 35734776 39378753.6 42695750.4 37528904.1 30872320.3 26048680.6 30291975.6 27448630.9 30379042.3 31687787.2 26737030.1 30377353.1 20019380.4 25899414.1 49330225.8 24000387.5 29033346.1 70241186.3 64622198.6 61272449.4 70716127.6 53445490.7 29356760.7 28562309.4 107807271.3 97906404 85030116.9 79990421.7 35366308.2 30025988.2 31300458.6 38334831.3 53318467.8 52989965.7 37124945.7 49827107.3 68566203.2 31386902.7 35896741.8 57188439.1 44419967.5 56256128.2 77258759.1 63612729.8 26192769.9 20346702.2 42421000.2 40604434.2 53961417.4 53491963.8 39766874.4 62474629.9 41578490.4 43640758.3 56970649.2 72771317.9 62839349.2 36835978.8 29093468.7 30334835 24097321.8 33134022.8 37209846.5 18189717.1 28367092 43813990.6 11524071.8 24379984.8 32653650 33002802 23720872.1 22854780.4 21835096.8 46410903.3 42200540.6 29068615.2 27089217.4 24247217.6 32648047.5 33469809.1 41085189.4 37863128.4 34600985.7 39103215.9 41286382.6 37356112.1 30701143.3 34428166 65667169.3 45200955.3 42080250 35254286.2 28459849.2 26067758.3 29222039.9 39409198.3 24625561 35079850 33725289.6 32305467.5 46239566.8 29361030.9 31117910.4 32686106.9 35230119.9 40330094.4 34442090.8 34184796.5 36802332.9 20744744.6 21355039.8 137452556.2 22902783.9 66926490.6 31125985.8 22188551.7 38758901.4 25279660.9 25746360.3 20909260.9 42160783.5 41317898.8 88326891.2 77983006.9 82071949.2 8962273.1 12549245.1 22310886.8 36944828.6 4982626.9 18207575.6 25669152.5 22730238.5 41737696 31977124.9 29809352.2 37133309.2 16307303.7 17139677 41511808 45902014 50042647 24732377.1 38314596.8 45313315.6 35160979.4 32176854.6 43939231.6 8691065.8 48379474.3 72682467.1 38404010.3 27062967.5 61769455.7 67327393.3 45439353 34107619.2 46397852 44995148.5 46334236.5 42830824.9 37265814 95056050.6 53934628 45051775.7 57233416.7 52950614.2 40266153.3 28386288.7 47454155.2 32757154.5 24402509.3 41728680.1 73555477.4 45953018.3 42598650.8 53179720.1 24793308.4 52879695 50014599.9 59046723.5 45432033.3 57870968.2 96343657.9 59866246.9 47397844.6 47757176 53879165.9 47627286.4 64039836.7 35401889.1 29505384.5 47104830.9 34292121.3 61473969.4 33608947.4 46880489.9 51466923.3 54591998 28709238.3 62477146.1 37251987.7 24191479.4 37579795.9 17698186.3 16374224.4 29698408.1 27938699 0 34561514.1 18315035.9 26444158.8 33759278.1 25075196.2 21367294.2 8460929 25704066.3 15834059.5 16439003.2 31330152.9 38933024.3 142.5359_198.5 C04111;C14081 3-(Phosphoacetylamido)-L-alanine;CBS 113A M+ACN+2H;M+ACN+2H Multiple NA;NA 142.5359 198.5 4;4 142.5411_94.9 692887.5 0 1478441.2 2366769.5 682197.5 456033.9 304158 1209988.6 516240.4 285284.5 1822960.9 569916.4 849409.6 720881.2 461521.7 554214 506072.5 874940.6 598888.1 883187 551301.9 844205.5 1000648.6 585440.3 383760.1 1300141.7 2063468.7 718940.6 956662.9 430396.2 852816.2 613802 1430551.1 510898.3 861378.7 880383.5 639086.4 1024022.6 1060314.2 359252.4 271563.2 627999.7 1039712.4 1955682.3 640085.4 476122.3 3222148.2 1722535.2 748086.4 563992.9 335521.9 1680502.6 1972807.4 1773620.4 966897 593672.6 591280.7 519733.9 1054712.9 1220826.3 561964.1 1485019.2 1468094.2 620351.7 1381787.7 592879 1414638.5 538451.2 609993.2 1136091.7 1719456.1 478181.3 469060.8 2480286.2 651082.1 660122.7 354054.2 2725323.6 557719.8 1390858.4 813171.6 753726.1 871934.9 413759.1 318149.3 519258 457986.9 455006.4 214219.9 565810 364677 481738.6 528371.6 533533.6 372368.7 930692.4 610091.7 834246 540458.9 502903.4 644093.2 590655.8 2057019.1 456601.9 560164 660674.7 664963.7 494877.3 635504.3 379853.7 922240.8 628730.2 474635.1 348612.4 359848.1 451435.6 591980.7 718829.7 2225093.5 624024.8 371726 759316.2 790960 1570843.6 1008471.1 427416.8 1045779.3 923694.3 1430714.6 958817.6 703432.9 1096446.5 743803.4 843852.5 737590.1 566157.7 802756 0 700911.1 1148759.5 554258.5 469362 464092.8 382890 756967.7 2312391.4 876780.1 3011079.5 2093450.2 674856 544072.4 637127.7 515470.1 852386.6 550250 449733.3 1130425 2376439.9 1085907.1 613384.4 589951 295354 296654 960514.2 569482.1 431920 527214 763731.6 1099451.2 363762.2 944634.9 507245.5 2591940.5 1407962.6 496366.7 2466569.6 2240907.9 1045737.1 2040976.7 1412283.9 931796.8 681364.8 556539.5 664762.9 1327291.5 744646.2 594761 416298.5 2000010.8 577093.2 573789.2 1063494.2 364238.6 671352.3 636618.2 445854.5 404866.7 233109.9 913753.3 1109300.7 902217.7 742389.5 1921141.9 927289.3 552890.2 490643 879438.5 1123533.4 1727652.2 332823.5 692578.4 696960.2 1088558 462888.4 400580.6 378074.5 394121.3 889928.5 723595.1 1518636.6 719208.7 392449.9 1857996.6 3449966.5 667030.7 708025.3 1338747.7 398187.2 564573.7 383847.9 465995.6 2559146.2 697371.4 821720.2 0 461279.9 675679.3 1036369.8 850645.2 812971 537797.4 839474.8 499936.5 1389409.1 857175.6 350481.1 994621.2 142.5411_94.9 - - - - - 142.5411 94.9 4 142.9007_56.2 41278636 24389426.7 27561195.6 28604382.6 35383168 36639357.4 38908314.7 34468053.2 38605580.6 36528489.9 41528071.2 36252552.4 35794791.3 36755322.5 37728121.9 36576106.7 35932196 36659905.1 38079192.6 38350636.3 37147733.7 37061212.3 36520066 39136820.1 39035047.8 28590119.6 29545841.9 35194932.5 41122753.1 44703555.1 39203820.7 37446524.8 38061778.6 34744681.7 44296896.5 36502942.3 37381313.8 38032042.7 36818110.7 35575991.6 39589068.5 36286033.8 37322332.1 34912901 35160753 40856281.7 35749900.3 33564003.2 27891822.2 29409495.4 25742829.6 28769825.6 33538624.8 33894895.5 36795362.9 38505795.1 36063881 36615148.8 41028114.3 37665924.9 39678289 42772520.8 39999301.7 37357795.1 40068636.1 44679382.5 38482622.5 37700106.5 41980322.1 42073455.2 38043036.2 36128839.2 35301790.8 38454824.9 31498162.5 32625594.2 37157186.2 38868800.5 35945393.1 38996480.1 36576915.1 40932438.6 47390968.9 34580068.9 36615341.5 33777327.7 35836258.3 36542303.5 36245981.4 32243924.7 38878952.9 34116363.3 31296669.9 36926448.6 34788852.1 35894846.9 34708369.9 26535758.2 26066020.3 25306789.3 27268495.8 29182398.5 28247579.6 38762333.8 36890999.4 35812575 38592506.3 34413922.1 37046925 40053029.5 40187797.9 36683803.6 39060418.5 36454460.8 39658032.6 34665338.4 37580454.7 33812345.1 36521867.4 35032803.2 34401414.7 39886981.1 35754447.4 30725050.7 37853006.9 34441343 57658472.3 35554773.8 35213347.2 33532680.8 35355473.8 34619957.1 39168231.6 37245107 33707630.1 37214375.1 35081573.8 0 35904631.3 35866940.6 36683991.3 35418535.5 36738864 32689538.3 39590590.2 43968041 37239652.8 36596844.2 32244624.8 26411504.8 37022802.1 20359564.7 36189700.2 35100434.9 36635822.7 36935043.6 34988624.2 33127757.2 30979872.9 39031644.3 35998633.7 35736866.8 36648769.1 36971265.6 41329650.6 45474109.7 36138153.8 36627134.3 38540566 37162502.7 37282926.6 38370462.2 38302296.3 34817521.5 23244921 38951105.1 38204190.4 38454267 37463203.7 41912887 40577232.2 37019192.3 33919466.8 35785841.1 34933092.6 35307809.9 37925764 33993317.1 36816104 35227603.2 34223421.2 36351316 33982294.2 35368177.3 38102987.8 37836513.2 41361017.6 39402654.3 25886964.1 28432205.9 28861571.7 27722202.9 38927163.8 41465758.9 40306003 40160056.5 41046690.2 41908353.5 38339295.3 37742205.7 39137876.7 39549271 38838954.8 41036719.7 38864760.8 40410922 38632738.7 39477316 35767809.9 38397586.3 37533859.4 38831167.5 30318127.8 28817052.4 38719937.4 37670491.6 40127247 37539494.2 34166877.1 36892964.8 36105817.1 31320155.8 33983125.1 34585378.3 0 35750209.2 34346514.6 37056944.5 35481801.8 36446352.4 35808185.5 37410720.9 34421837 28498014.3 28468839.2 23523878.1 35189344 142.9007_56.2 - - - - - 142.9007 56.2 4 142.9669_294.5 1085102.1 1340392 0 1285859.8 1171657.1 1162228.5 993166.3 1059966.4 1383450.9 1650590.5 1083534.2 803598.8 1366817.7 1015313.6 1233706.4 942146 900827.2 1387299 1258769 1877481.6 811397.1 907131.3 950016.6 741786.6 781887.2 1180511.7 1044387.6 843275 1065017.1 1055773.8 713524.2 723457.6 806336.6 667946.4 1358171.2 681018 686356.9 720352.8 894576.2 1207411.8 724636.5 769354.4 932868.2 1007354.7 764951.9 746205 965576 722493.2 0 0 871162 1445051.1 2054546 0 611916.2 563298.7 897167.7 867524 979143.3 811172.5 1032688.7 783158.7 1527011.7 1003273.2 979557.1 1423040.9 754888.4 1270445 975786.9 873883.4 856195.3 1028305.3 813456 1007032 1179042.9 1309904.6 1213469.1 1137870.4 665891.4 751132.6 958090.9 851525.3 1048148.6 804222.8 656848.7 947985 857484.6 980099.8 716078.1 790634.2 1009702.7 900925.9 863216.7 742168.7 981523.7 937074 1338931.2 1226756 1093542.3 1211570.5 596832.2 0 0 1112002.6 700385.3 1019676.9 836456.6 825888.4 794805.2 953236.5 1119996.5 715422.6 1385285.8 1120479.2 875506.2 982498.6 1102699.1 860235.3 1342996.5 1312305.6 1242380.8 852157.6 1323534.9 1449831.5 720409.1 1072656.4 1483528.9 1248413.9 1024070.2 1292204.3 675410.6 831581.5 848198.3 972450.8 792403.8 630931.3 932992.9 728923.4 1003855.4 630530.5 1102222.1 817289.4 1180918 518053.9 881618.2 1189939 1333341.5 801535.6 761775.4 1113658.7 1065298.4 1182779.7 1594393.3 735525.4 1928435.8 870948 1278436 1000941.1 1058533.7 879065.3 745578.4 999346 876205.2 702770.2 716353.4 883118 772802 909579.5 699228.8 1036896.8 746589.2 451982.8 699564.3 1271796.3 999749.5 1472616.8 997332.7 696036.5 998388 1177288.3 644688.4 884289.5 698383 889232.2 980101.9 1093330.2 844385.9 1184774.5 828499.4 1056807.4 1233161.5 823721.9 1043983.5 927274.5 926391.4 1154448.3 1341424.7 1342198.3 0 974634.3 1169343.2 934045.3 1076497.9 752532.3 1166955.2 1041467.3 797051.5 1252443.4 998480.5 0 890407.9 992038.6 1401319 619588.4 466421.6 1066972.8 1100565.9 973134.8 1489708 829798.3 795788.5 1222734.2 847916 0 749787.1 835854.8 1225707.9 772216.6 0 1248288.3 861607.3 0 1187582.5 1248100.3 856440.8 981696.4 1095650.5 781559.8 869485 772799.1 0 1031512.3 962322.6 0 0 528090.9 1835065 142.9669_294.5 C18600 Dalapon;22-DPA;22-Dichloropropanoic acid M+H Unique NA 142.9669 294.5 3 142.9766_285.8 946111.1 1772798 1536658.1 790031.1 1608816.8 1239368.3 1248296.3 1539081.6 1674647.2 1431938.3 1319120.9 1091335.4 1474336 870019.8 1565338.2 1859129.6 1463471.5 1183421 2144798.6 1687508.6 1365858.9 1433390.1 1231612.2 1599750.4 1347076 1037139.3 1638626.1 835687.2 1165003.8 1578831 2000526.2 1419032.1 2002402.3 2234131.2 1295171.8 1148348.4 1996463.3 1809816.8 1761314.2 1306304.7 1195838.1 1255695.7 407266 1095304.7 1734851.4 1332923.1 1349457.1 1181233 914620.8 1509438.2 509407.9 573930.5 1282833.8 0 1260837.8 1280612.5 1522714.2 1942951.9 1346863 1695036.8 1544696.2 1429757.7 1722265.5 1340793.3 1746242.6 2079986 1786288.9 1876677.9 1551523.6 1741622.9 1420446.7 1050398.1 1395290.5 1865521.7 0 0 427243.5 1314613.3 640660 1128853.7 1913834.8 831947.6 988090.4 1532585.9 1332835.6 1183352.5 1738586.7 990868.1 1450054.7 1052337.3 1219075.8 1141584.4 977300.9 980095.6 1187723.2 1388355.1 1250444.8 1152983.4 1544902.3 675559.3 804884.7 0 0 546515.1 1066891.4 1640551.9 1149852.5 1024015.9 1288250 1152915 1518618.1 1197332 1040071.9 1122186.6 1318743.6 1549901.8 1935651.9 2427809.8 1152721.1 1357688.1 1077740 1581543 1402606.7 1730584.9 1499717 1425077.9 1613238.2 1862982.1 1601046.1 1172287.7 1664488.3 1315093.4 1529433.5 1677527.2 1860170.4 1308477.6 1413081.6 1875215.7 1773319.5 982796 1535018.1 1101537 1750869.6 1661754.8 986402.7 927934.7 543684.1 1080056.3 1411621.1 1269200 1508021.5 1030375.1 1369137.5 1874319.8 1617123.7 1769218.6 1996931.9 1927176.2 1009520.6 1593878.4 1318428.3 1525893.1 979426 1956571.4 1352468.6 949063.6 1931854.3 807389 1166501.1 1202381.9 978184.9 1491704.5 1670384.6 1147462.3 1749305.5 1500444.5 1495212 1286879 1234295.4 809050.9 1170851.4 1397601.2 1003461.9 2081411.7 2219209.1 1183855.5 1129323.9 899648.3 2104326.1 1196046.4 1540499.3 1650444.1 1572457.7 707072.9 1455684.9 1384818.2 843785.5 1335537.2 787043.4 2041651.7 1478794.1 1897135.2 1503586.7 1588876.1 1025153.8 1675211.4 1364980.5 1617124.6 1574677.9 1222394.4 1050168.8 0 0 1394931.3 1358037.6 653176.6 1207992 779472.3 1150041.6 851080.5 1327575.3 1344499 2119948.5 549785 1175710 1443573.5 1274583.1 1093745.9 1119617.8 866332.7 755194.9 816289.4 1626899.5 1189637.6 1404385.8 1262362.8 1303406.9 1311617.1 2126044.8 711860.6 1607962.4 1614202.1 1377005.6 1834563.5 870277.2 1247980 1610121.5 142.9766_285.8 C00957 Mercaptopyruvate;3-Mercaptopyruvic acid;3-Mercaptopyruvate M+Na Unique InChIKey=OJOLFAIGOXZBCI-UHFFFAOYSA-N 142.9766 285.8 4 142.9837_90.9 967569.6 1180709.8 656704.9 595337.4 1146577.6 738091.4 721301.7 1316443.5 1315814.6 773875.3 1289706 1433637.7 1261005 833221.3 1072443.9 763757.8 744286.2 934811.7 1174411.4 907641.3 1219219.7 1494187.9 1403663.9 1087981.3 792430.8 542548.2 331901.3 1092276.7 1148196.9 622276.1 947118.4 1422916.1 638817.8 991108.4 1210908.3 1110538.4 1324491.1 821656.6 1002021.2 1278379.8 800884.1 960019.5 1019526.4 833598.7 1072831.5 1017658 693528.6 906150.3 935913.6 377683.6 534618.5 0 0 0 765611.1 946017.1 696065.3 935162.1 663347.1 861525.3 787825.3 903411.6 1038497.5 633071.8 814492.6 1110065.1 1283748 1491346.4 1221524.9 951934.3 1258174 1418063.3 715241.7 1032796.3 0 0 514837.6 1368456.9 935484.5 599467.4 923149.8 1098822.5 882977 814252.9 679589 1375177.2 676558.6 945864.4 930014 874777.5 699585.2 1108907.7 1212256.7 706355.4 724324.5 1556174 1549899.2 491737 0 0 0 0 0 806239.2 963141.3 712262.3 819152.3 1330084.5 584743.1 1363694.6 965498.8 1325986.9 760315.7 1281312.4 1086002.5 744085.4 971441.8 705564.3 1137641.3 718899.1 781959.1 1159611.3 707436.4 779994.2 771730.1 1079592.8 1492714.4 1102542.1 571107.5 926075.3 1368175.3 880332.1 875585.1 1080733.3 817877 1172823.8 810725.6 619826.6 818272.4 800725.2 691374 1027527.4 923958.9 1345954.7 656353.2 553344.6 0 0 0 0 511481.2 671765.4 1130810.8 1024277.5 896564.9 1156634.3 1125807.4 1085998.1 947837.4 930886.6 1239859.3 941804 630114.5 668159.2 638171.3 1083866.4 781155.3 1256714.1 1059720.3 630325.9 840191.3 1200857.5 1165432.8 0 637505.6 574993 619979 1082026.5 947269.5 1446157.8 1226908.8 1098887.1 1086551.8 667397.2 771311.8 1355605.4 936827.6 889955.7 564379.4 768015.1 1109903.5 1346225.4 520372.1 1292346.2 734876.1 864320.5 843499.1 390874.1 0 0 0 0 1209920.1 512573.1 726900.3 569795.9 830548 800803.9 1018891.4 646058.4 1243366.3 1345762 1708457.4 1041574.4 895860.8 1215027 660043.3 958214.9 927977.3 1139189.3 867890.2 780631 0 0 638841.8 1005749.9 733983.1 943382 939908.6 821141.4 802325.6 820648.4 1412409.4 1240369.8 1318000.5 1094859.5 777432.9 929857.2 877779.7 755071.5 998867.2 654095.6 1148015 550086.3 472612.9 452245.4 804597.4 142.9837_90.9 C03576 Coenzyme M;2-Mercaptoethanesulfonate;Reduced coenzyme M;HS-CoM;CoM M+H Unique InChIKey=ZNEWHQLOPFWXOF-UHFFFAOYSA-N 142.9837 90.9 3 142.9868_90.9 360012.2 1133400.6 550655.7 623084.3 1016541.8 707352.8 838928.5 1149266.2 1626668.5 725603.3 1604985 937309.4 980565.7 1608777.7 731810 1117070.1 622977.8 759199.8 888709.8 713355.4 1345376.7 1115000.8 1172894.2 726026.9 1308363 563978.9 289434 1003345.5 841295.6 968018 1036839.1 1156117.5 1258732.2 1224414.7 1048695.9 1363290.3 989529.8 927483.3 996094.9 1402052.5 872175.3 1415050.1 980325.3 963886.9 1034478.4 1436691.4 1050853 1283873.3 853541.8 608403.6 928012.8 0 0 0 835481.3 480188.2 574147.3 816351.8 1218149 1022530.9 942260.4 698577.4 774056.5 956193.7 1379585 1266521.8 958094.9 1457295.7 1532592.2 807590.1 1222353.3 1317294.6 1423102.9 1205900.5 227477.4 0 677918.2 1258058.7 776543.8 1050432.7 1176085.2 1010962.2 809876.1 676179 1165702.2 980673.9 951412.4 990348.3 602112.2 848471.8 764625.4 909078.8 993167.7 629079 1535501.1 1400985 1220704.8 430378.9 632146.2 0 0 0 0 648286 630410.2 625037 1078061.3 973121.6 747923.1 1074701.4 1019932.1 808940.5 1071255.7 826011.8 942086.8 680643.2 770071.9 1384166.7 1090494.2 1214406.2 1128716.7 1451712 1502348.2 392013 725234.5 1049350.7 842233.8 918525.7 816985 830415.5 905390.5 862871.5 820494.3 1052238.2 913440.6 942858.9 1022813.5 666331.1 1034432.4 708609.2 1319422.2 1196287.5 1287639.6 720412.3 941940.9 1424514.9 0 0 0 0 0 654818.4 1125381.2 731601.9 911240.8 743870 1184741.7 1650454.6 771557 1103149.8 670066.1 766120.5 1235317.9 1056035 703701.6 1045496.8 1335398.4 803721.3 842619.7 958268.2 769677.7 1157143.1 896177.8 157375.9 467609.9 1100028.6 770131.6 1046324.7 1153311 1300967.9 1248255.1 863485.8 800164.9 733212.8 806297.7 1345317.5 1335772.4 1203741.1 861133.9 1243018.6 594838.8 839265 1145241.2 1463943.5 859099.1 1073601.7 507462.4 503489 0 0 0 0 681438.7 854779.3 835662.1 838052.3 955420.3 746651.8 832776.9 1042694.6 1173734.8 787583.9 1418512.2 1718524.5 1317064 1206547.2 797939.9 1073330.5 640010.7 1005729.6 716259.3 927885.1 0 0 707441.8 920641.7 722942.5 1125534.5 1630349.2 890671.2 982604.1 834599.8 938125.2 1142153.9 1623774.4 695868.6 720597.9 1284932.7 562006.4 701236.6 1029546.9 1157793.4 836282.1 643096.5 544320.3 545372.9 557409.1 142.9868_90.9 - - - - - 142.9868 90.9 4 142.9912_90 17801021.3 983108.9 822837.2 665315.2 835732.6 998727.5 1076990.2 832942.8 1014277.6 940863.4 882468.9 828546.6 657578.8 848372.7 949514.8 856835.2 1049397.2 899653.9 984113.8 1167970.2 900569.7 986177.5 707006.4 891482.6 799825.5 696434.7 443778.1 703875.8 966517.8 875708.4 688845.1 792306.5 824083.4 843669.7 854015.6 783726.1 919891 792250.2 711842.2 859910.9 789937.2 810930.9 755678.3 811399.8 757991.7 683408.6 870183.2 773964.7 698119.7 648854.9 386046.2 0 0 0 894229.1 548444.8 389601.5 679603.7 551623.1 1449941.8 1090584.4 800897.3 1707757.4 3022018.3 2501339 2891579.8 1185893.4 2315611.3 1762565.9 913324.2 1227547.7 1635795 687357.8 2402329 0 0 476239.4 288142.1 457166.6 1299063.8 1287348.5 982584.9 1910791.2 831849.4 1405434.7 832094.9 1478903.8 860913.5 1729822.1 820393.3 720928.3 1006596.7 939519.2 936470.6 1552804 1210128.4 2123011.9 305118.4 585791.1 0 0 0 0 1437236.8 1209837 753642.6 1151139.5 1995995.3 845034.6 1493187.4 1173649.7 693657.5 1032233 1963671 679739.3 749546.8 868503.1 1121630.6 650929 881655.8 828751.1 931392 1286253.5 67790.1 767039.5 555479.6 1786492.7 2115731.1 950544.1 1354931.1 812597.5 2272045.6 1973495.8 933676.4 812167.7 1557163 626067.4 5389360.6 1395345 1466354.4 856290.9 1075785.9 1115171.1 760004 844246.2 785184.3 0 0 0 47454.8 0 0 280635.2 1384377.5 296570.8 1055528.7 283294.1 814725.5 461724.4 2642921.4 881584.1 980720.3 907567.8 382945.6 408226.6 2570021.9 1184427.9 1146778.9 1500152.2 1295218.2 1322582.7 590959.6 1339007.8 0 0 1357588.4 725529.3 2825943.5 882121.6 2309731.1 935047.7 2460304.7 1902166.4 1281071.5 1191316.5 1233670 2487238.8 985620.6 2136826.3 1314932.1 940423.6 577189.7 1190423.5 613161.5 921461.5 1317220.6 925217.5 967619 1278270.4 301578.7 0 0 558829.8 615031.9 826898.5 668768.5 615583.8 871704.5 980718.8 766946.1 952112.2 705780.6 851118.8 1126031.8 833875.6 809250.8 699127.1 807725.7 627239.3 732211.6 634366 716149 389888 0 648251.7 1079836.6 659793.6 837357.1 820787.4 930023.4 710793.8 725933.3 908039.8 778146 1529308 692822.3 704462.5 887685.4 754786.5 724862.5 828404.6 620363.6 997352.8 637852.1 659998.8 580438 17083038.9 142.9912_90 C06328;C07102 6-Chlorobenzene-124-triol;6-Chlorohydroxyquinol;5-Chloro-124-trihydroxybenzene M+H-H2O;M+H-H2O Multiple NA;NA 142.9912 90 4;4 143.0037_104 9975417.6 52401233.2 42100850 42747510.1 22040698.8 22552395.3 20464688.4 11993351 18360061.6 16845044.1 17872884.9 14290476.6 12556541.2 15387326.8 19959321.3 17741415.8 23049037.3 25332835.9 18715505.7 17512457.3 18268319.9 20336597.8 20521759.1 22788690.1 19753281 50803878.1 52895717.6 12878334.1 23469381.4 24600626.4 17905667.1 22836123.4 21282544.1 18853692.8 34000698.7 19042237.3 21651079.1 21010418.4 21261553.7 19018511.9 25234260.2 29007604.3 27150967.4 21177587.3 21561041.5 28449760.8 25885215.6 23962697.9 38860529.6 33828355.7 60650144.2 74349651.3 49495508 51026210.1 17459897.8 20728326.7 19561785.1 20362048.3 21408288.6 17823877 23455194.2 20818295.6 23580070.1 19789698.8 26538644.9 23816602.6 22551355.5 18067543.7 21175278.6 23888328.7 17342854.1 17576366 18299551.4 19720041 55334128.9 51295190.7 19915030.3 23405588.1 20091809.8 20339630.1 19265674 27012342.5 30662746.2 22514533.3 19893539 18802550.6 18595807.2 20687267.1 21117931.1 18191460.4 23382176.6 18452017.6 13863447.3 20770802.6 23184436.9 20168056.1 18311630.1 35039202.5 37289781.8 44972571.5 56814998.1 43080360.6 44765375.8 19926277.1 18792331.5 14247337.1 19468380.5 14650059.9 24436019.9 22986860.8 27667386.1 24620839.3 22153880.4 20933037.5 26737468.2 19111505.1 18436328.9 16906884.4 18232194.5 17391902.5 22441593 23154385.9 23437702.1 44304537.6 23190840.6 20126386.9 40622053.6 21251190 18915712 20171218 15109100.2 18936610.4 21035178 22865885 14686268.7 19452334.3 20452584.8 0 21017184.7 23749865.6 23057538 18710772.1 21715053.4 17896724.6 24374957.8 31687656.5 62231166.5 59302885.4 49538414.6 46059744.1 71287851.9 9747524.8 18427234.5 14153530.8 22445958 21331830.9 16004063.9 19638894.5 14777418.6 21698509.9 24561116.1 22887652.1 18385915.9 17710952.6 22478786 36351518.3 19586184.8 18158837.2 27115698.7 24825751.9 20697622.5 25557155.4 18944287.1 52835211.5 15309317.8 18630542.1 22848222.7 21530866.4 21974572.9 27867057.6 24419897 19612144.5 18451883.4 21857854.8 20509788.9 20037774.1 23580010.6 16528285 26690197.7 21331767.6 22467159.1 21106940.1 19422553.1 21926537.4 21390132.2 27879840.3 52652314.4 43945848.9 48049284.2 63259761.2 46259367.7 54615222.1 24747253.3 35881171.4 24754122.1 26238033 29324851.9 20928822.3 21096042.6 15967493.2 19492481.4 27896102 11885845.2 20998471.5 19429336.5 30254468.1 19142865.9 23307518.9 17451609.4 18859506.9 22448268.9 24795874.8 57653282.9 51786811 22398459.3 19677247 28730747 22868020.1 16581275 19094619.6 19258264.6 14241224.6 16742362.9 21131006.6 33141012 15699511.3 21673857.3 24356112.6 17185034.4 18088299.7 14789431.4 19340569.9 17859383.3 23494401.4 25580059.1 28845088.7 17485431.4 143.0037_104 C14688 Bis(2-chloroethyl)ether;22-Dichlorethyl ether;15-Dichloro-3-oxapentane M+H Unique NA 143.0037 104 2 143.0108_297.4 17119013.8 31250891.5 26828967 26573060.7 19184171.8 18544774.2 12681274.7 18479446.7 18556643.4 18566314.7 19027669.3 19062977.8 19527679.3 18787093.6 19420108.7 12635103.5 19537790.8 19050739.3 19874489.3 19041392.3 18558756.8 11904623.7 20057616.5 7193414.4 13833531.6 22345290.8 29663099.3 13798882.1 12652482.4 20118054 20962755.9 13332616.6 21519024.1 21709613.3 20845881.2 21561288.1 21384921.4 21703939.2 21794983.7 18483768.8 19395293.5 14093015.6 20037385.1 18739497 14290633.1 21621105.5 22390241.5 21831324.7 18102405.7 18020155.2 26121555.5 25271212 25667335.2 23837019.4 10696859.1 22261563.6 22550669 16504929.3 21260423.1 12507687.2 10853233.6 16963739.3 21212013 22515329.7 15255264.1 21554682.9 21224260.8 13144556.3 16119946.2 16495399.4 22376112.3 17655252.5 18497770.2 23101620.7 24334991.7 24423562 23131905.7 16196739.5 11198673.6 21491352.2 16676106.7 17751527 17600514.4 23977328.7 13565134.8 17898742 6186787.4 21617654.7 16506040.7 23929293.8 18007664.7 17257644.1 18986203.3 17425678.4 16419603.6 23668572.7 22651699.2 23422322.4 24249279.9 24545260.2 27891186.9 26294789.5 25696009.5 12798603.5 18518846.2 27322180.1 19472123.6 10361023.4 20081898.4 19393177.6 13213145.1 14781902.2 19693442.1 21211343.9 20584598.3 21533013.8 20815767.4 21998245.9 19938029.6 15524801.1 21260986.4 14744800.3 21920629.5 21999071.6 21284197.9 21532349.3 21536512.8 14842196.2 15908391 10147024.1 18267932.4 23695326.6 16834868.7 10461803.8 16663317 15291498.6 23212763 21476063.5 22680013.7 16005205 22744942.4 22794255.2 22529612.9 23424260.2 10725696.7 16083209.4 15512045.4 21268092 17006167.7 16253641.2 14486444.1 17936188 16488990.1 24514698.4 21975123 11222171.9 17794735.9 18338951.5 17542900.9 24731717.3 16632729.5 11760754.6 16944617 17511045.3 18345613 13850546.4 8632000.2 10303646.1 23990715.5 17969037.8 8873290.1 16551677.4 25543532 23562913.6 25445610.5 26563363.3 20499233.5 22011354.1 22913292.3 22786184.4 22151689.3 16080814 17326818.4 21078591.1 22025405.3 22632202.3 20882434 17235174.2 14955990.5 16536674.7 21831878.3 22411232.5 15424504.2 22125652.6 22338290 20742560.6 22158977.6 22147060.7 21948213.7 21544364 21926212.6 20553170.9 15755594.3 10687208.2 21183357 20696982 10041514 15814561.6 21248661.6 21871795 20494933.2 20319855.8 15705453.4 15182876.2 20534704.8 20464217.4 20636613.8 21140628.4 21059675.5 15269105.7 20473828.2 21398927.2 21920717.2 22292614.9 15398007.6 22108159.7 22280416.2 11323749 21717316.9 16395377 21330826.9 11053214 4653581.2 21041092.3 24697542.6 24977699.2 15933433.7 11370241 17809467.5 16091061.9 23600744.8 23350828.5 23203081.7 24751078.3 23424038.7 21960581.8 22694954.1 143.0108_297.4 C07587 Sodium salicylate M+H-H2O Unique InChIKey=ABBQHOQBGMUPJH-UHFFFAOYSA-M 143.0108 297.4 4 143.0109_120.5 36575146.7 101761062.8 86092513.4 81787474.8 36697529.9 42547555.1 31695523.7 40898080.2 33090536.7 35268830.6 40509720.7 50031437.4 31607945 33713375 33374993.4 41221850.9 29416655.9 36398511.8 38002119.2 30616742.8 34697674.6 38872785.1 39066661.5 29607686.6 30847618.6 74520733.3 85267803.7 36607897.7 31291194.8 24982892.7 43294205.9 28836681.2 35602153.7 40413622.6 32917486.2 37825804.8 40264257 48437223.4 35945245.2 33646761.3 31837621.8 25817958.6 34979477.6 33893030 29918473.9 39792813.1 33021259.9 27797757.2 59650647.2 60693176.3 96364975 64873847.3 103723108.7 101977898.5 36019698 33018923.5 35850992.9 37007912.7 34528908.4 33956848.3 34138492.9 32603143.4 32799443.9 34546142.5 32981515.5 35823886.9 32131347.3 34993369.4 36400223.6 35606305.7 36008319.7 35136881.6 37120373.1 34990254.7 91943441 96413454.7 34473368.2 34414283.4 36465975.9 36485101.4 34550824.7 34453810 37364061.6 38006511.7 35912195.4 36029264.4 37694325.5 35395101.2 34123820.9 33428152.4 35520475.1 33340584.7 37918165 35290511.6 36072901.2 37145514.7 37004268 65757197.5 68284058.2 95240914.5 98920891.5 80993783.2 86924746.5 45045107.2 46878571.8 48563942 41886914.4 36960750.6 31522275.1 32771401.4 35994273.1 33504121.6 31979235.2 31332801 36919599.3 35503556.5 34779506.4 31833478.2 31827358.3 32158742.1 30652914.6 32406504.5 32480211.7 66219942.6 31292965.5 31402736 36104877.8 34547444.5 33355982.6 34414882 32602697.3 33743546.8 33771718 33541400.6 35798005.1 33123874.9 32667024.4 42436094 34180960 36460672.8 33664873.2 36507008.2 34996842.3 40343979.4 34785604.6 36020358.4 71215816.6 69291898.5 123437643.5 83739261.8 92051466.7 42976059.8 34454108.7 37524802.3 32848170.2 30121266.9 41956946.7 37309251.2 34596273.2 34489332.7 35056211.8 37443894.8 34862957.7 23281535.1 33668827.5 36326131.8 34531437.7 35267716.1 46007514.7 38721345.2 36828350.7 34758891.2 40858934.1 109770275.1 32158140.3 49046044.5 40976660.5 31910248.7 33662675 19267212 41021788.7 37983308.8 43953833.5 36477726.8 45259987.8 40814166.8 33773913.5 37762252.2 35190396.6 24112740.3 34465372.7 41203454 37433797.1 42111535.1 35351520.1 32384155.3 67181422.8 51254030.4 100135473.3 67467545.2 39654352.9 78096053.8 39788722.2 30301864.1 36455490.3 37079924 31033798.5 27676175.4 24896028.2 28672070.4 33561133.7 33124819.7 35213015.9 31704040.3 38062266.7 30779411.3 34419105 32680846.1 37356997.6 33039863.5 36936374.3 38342333.9 110648153.3 118584220.7 40331416.6 39041710.7 37824806.2 43013660.7 38824410.6 37657574.5 39866287.9 34756800.4 39200596.8 32492613.1 45250019.8 34138949 33678810.7 38819404.6 39624343.4 36785537.6 34599768.4 37935171.7 43665614.6 65602662.5 60301865.8 70933848.2 36915881 143.0109_120.5 C07587 Sodium salicylate M+H-H2O Unique InChIKey=ABBQHOQBGMUPJH-UHFFFAOYSA-M 143.0109 120.5 4 143.0276_72.7 1855763.5 1933016 0 623.5 2112141.6 363968.1 1550960.7 331809.1 1206976.5 0 4284356.1 456889 424089 246554.4 674969.3 286000.3 800635.9 28448.8 2774536.1 1097760.6 1980858 799123.1 603501.6 2831431.8 1981599.2 7812724.9 752322.5 939671.2 799986.9 0 225641.4 837141.1 2496552.3 1899277.2 1192556.3 3214305.8 7216274.5 3330204.7 116682.8 865476.9 133978.1 1362043.5 575147.9 2494748.4 1506170.2 723263.5 468856.3 943887.5 1999356.5 0 1225102.1 0 410062.2 0 1120235.5 566499.8 1592428 792962.4 0 1469204.7 2604852.9 1590616.2 189649.5 840359.5 3344867 1362402.1 721489.6 494351.8 665254.1 1643805.3 7888670.8 406676.4 528292.9 1407757.9 8010193.6 0 522981.9 1702819.7 889595.3 803863.2 3623638.8 3625026.3 2465786.6 155727.9 1753150.1 711146.6 2134102.5 297133.1 504400.3 604941.8 686187.3 3486700.9 308681.2 83031.3 664762.3 3046128.3 1318452 787501.1 912158 297457.9 0 0 0 1533366.4 1757943.7 1439873 1239220.6 431625.2 0 1427724.7 1014383.6 1132301.6 2675402 1271717.1 3182040.5 0 1656601.4 995330.3 1479648.2 445096.1 1269497.8 1898231 2430310.7 2310642.9 1192850.4 0 0 658286.3 3464679.4 1790210.9 286670.1 0 865407.7 448542.3 0 2543090 216385.8 0 491224.4 5570133.4 459486.5 1483538.6 1216088.4 2414571.9 582435.4 2004613.1 0 0 4955265.3 0 0 3118347.8 891654.2 8626332.3 759491 209479.7 717781.4 566462.6 1869380.1 836805.2 573762 682805.1 2268831.4 430660.1 3231262.7 1040768.3 669358 1464668.1 1524049.1 271116.7 769634.8 527934.3 420047.9 627492.6 233421.8 0 0 3130613.6 4789345.3 599966.7 8109563.9 1097217.8 788350.3 360834.1 824727.5 1009728.7 983434.8 595141.8 741804.2 394948.9 700716.9 2502705.6 1309995.1 1009368.2 2030067.3 1594346.5 1201226 1745341 0 0 0 11960068.8 735603.3 1705941.8 1188767.9 1088865.4 883276.2 724183.8 888662.6 0 1122022.7 0 1011856.9 1775664.2 877853.6 796430.5 1927371.3 1427260.8 1222303.9 4479396.2 683841.6 2361824.6 0 683393.4 792933.3 898087.5 595241.3 1378456.3 0 2666490.9 1665608.8 1028408.5 810893.1 994662.7 0 1295403.6 1719325.6 1120069.8 2532046.7 875989.2 2195067.8 1625361.9 943325.3 0 1639598.9 0 0 143.0276_72.7 C19265 Methylthiouracil M+H Unique NA 143.0276 72.7 3 143.034_20.2 1758911.1 1768616.4 1778412.1 1782501.9 1836105.7 1912195.6 1936799.8 1994819 2029326.8 2056319.9 2133099.9 2184353.2 2238905 2278986.6 2327158.7 2315121.1 2475121.6 2432744.3 2479655.6 2630626.2 2437500.5 2536704 2575730.7 2514811.7 2522470.3 2742360.3 2678787.2 2838355.8 2748090 2733032.7 2806522.6 2875841.3 2727498.5 2907247.2 2760462.5 2722525.3 2724410.1 2947440 2792037.1 2971404.6 2828329.6 2750355.8 2745294.4 2786211.1 2741892.9 2718049 2666869.1 2679256.3 2651800.2 2698724.7 2883411.6 1739664.9 2204284 1997580.6 2523590.2 2598095 1997571.1 2345832.3 1959193.9 2230135.2 2299180 2443795.1 2413376.2 2261971.3 2715147.1 2526746.9 2145796.3 2605111.7 2709280.3 2818236.2 2420815.8 2660322.2 2734870.6 2331225.9 2032937.7 2204592 2791250.9 2514356 3032922.4 2843349.4 3087513.7 2839591.2 2876699.3 3196820.8 3114185.8 3251660.7 3117476 2918439.5 2573966.6 3072839.2 3218800.6 2758850.9 2870645.6 3215044.8 2862614 2588235.2 2562194.7 2953335.7 2568563.5 3197393.4 2802496.1 2635788.9 2451667.7 3735753.1 2545452.6 2611691.3 2526337.3 2338907.1 2172402.1 3108092 2971633.6 3644702 2721781.3 3075578.4 2838112 2765188.2 2446729.2 2841905.8 2252184.9 3039439.5 2961282.3 2750912.2 2732730.5 2617330.6 2745427.2 2547740.8 3130128.2 2364909.3 2481945.7 2329955.7 2377947.9 2559318.7 2789657.2 2256550.6 3060942.7 2400458 3465501 3522038.4 3217286.7 2213926.3 2646652.7 2424550.4 2358217.7 2325944.7 2558075.6 2274840.4 2639635.4 2976283.8 3086932.7 2782341.2 2537908.7 2698052.3 3079521.3 3538706.8 3839487.4 2612738.3 2615037.8 3067944.4 3452873.3 2887671.7 2655551.7 3142153.7 2726534.8 3491438.8 3008154 2118016.9 2616596.2 2248067.4 2274724 2350236.4 2339237.9 2648623.2 2493496.9 2026795.5 2281540.2 3193675 2586121.7 2344258.6 2707385.5 2863901.1 2454082.8 2437822.1 3326050.3 3083845.6 2502019.8 3096685 2924655.1 2439157 2453138.9 3093795.4 2590618.5 2754928.4 3037328.1 2636525.2 2825694.1 2868356 2672674.2 2908254.1 3223500.9 2640911.3 2722461.1 2123775.3 3455971.6 3237576.1 2996114.3 2668853.3 2831882.8 2882011.5 2788348.8 2924291.5 3197549.3 3160401.1 2499241.1 2761404.6 2537916.6 3039919.1 2865327.4 3371196 2791906.3 3486734.8 2824387 2891097.5 2563414.3 2543090.2 3425607 2835688.9 2562002 3754555.7 3245222.8 3146903 2779810.1 2770820.7 2783562.2 2956098.8 3407087.2 2914909.5 2673884.8 2333025.1 3233177.6 3030950 2942678.5 2777176.4 2695463.6 3353162 2415916.8 2841423.5 3194566.7 143.034_20.2 C00682;C02480;C03586;C03647;C03743;C04105;C06603;C14516;C14610;C20448 2-Hydroxymuconate semialdehyde;2-Hydroxymuconic semialdehyde;2-Hydroxymuconate-6-semialdehyde;ciscis-Muconate;ciscis-Hexadienedioate;ciscis-24-Hexadienedioic acid;2-Oxo-23-dihydrofuran-5-acetate;3-Oxoadipate enol-lactone;45-Dihydro-5-oxofuran-2-acetate;5-Oxo-45-dihydrofuran-2-acetate;cistrans-Hexadienedioate;1235-Tetrahydroxybenzene;25-Dihydro-5-oxofuran-2-acetate;2-Oxo-25-dihydrofuran-5-acetate;Muconolactone;5-Oxo-25-dihydrofuran-2-acetate;4-Carboxymethyl-4-hydroxyisocrotonolactone;ciscis-4-Hydroxymuconic semialdehyde;4-Hydroxymuconic semialdehyde;Kojic acid;5-Hydroxy-2-(hydroxymethyl)-4-pyrone;(S)-5-Oxo-25-dihydrofuran-2-acetate;()-Muconolactone;5-Hydroxymethyl-2-furoate;5-Hydroxymethyl-2-furoic acid M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=TXXHDPDFNKHHGW-CCAGOZQPSA-N;NA;NA;NA;NA;NA;InChIKey=BEJNERDRQOWKJM-UHFFFAOYSA-N;NA;NA 143.034 20.2 3;3;3;3;3;3;3;3;3;3 143.034_241 957148.7 95392.6 968965.5 1279936 959360.4 1141029.9 3411693.8 2392923.8 1675782.3 2645576.2 2540570.5 4401552.8 2949931.3 0 5299665.9 9218286.7 3798702.4 0 15807930.8 6805793.6 7409082.8 6597457.9 8838779.6 14810053.9 19642585.7 0 0 8509780.9 3159592.6 5746283.7 3561389.7 7968966.3 5398861.5 3136142.3 7438697.4 10811481.5 2803135.2 12274990.4 3314791.5 16219105 2205028 10521628.8 0 5412758.4 2552248.6 5691526 2931462.7 2062165.2 4376764 5986217.8 6572543.3 1580239.5 11249334.4 13733279 7348124.7 0 0 0 1048065.1 3219386.8 0 3336833 1082601.6 198492.1 7875635.5 12698721.3 6174304 13600294.9 5128503.3 1756225.6 1480092.9 0 2779494.2 2887835.8 2889269.4 17241287.5 524868.7 5308495.7 0 11508873 5320115.8 8490872.6 12627040.1 523325.2 2087666.9 11401529.6 2256833.8 4053127.2 10252899.6 425970.4 11099611.1 6730428.8 1189922.2 137532 7499379.2 616167 0 5115022.2 11397403 8251979 6841565.3 2285857.2 8236917.2 9506000.5 4301852.8 2061944.3 2237906.1 3957617.8 8555858.2 3847748.8 7998369.8 0 3678471.9 6502678.2 14256753.3 807328.3 4037375 10699335.9 2187746.1 13738544.6 2809356.9 9367609.8 3796222.2 9311592.3 1093250.3 2240699.3 13464274 3479507.5 7494441.6 0 4384153.9 3503324.1 18895.9 2745350.2 11599089.5 1725433.6 3422083.3 21691765.7 3097933.7 207381.6 1653782.8 5730554.4 2425082.9 12627015.3 399098.6 1364519.6 7384048.9 7997865.5 12534714.6 0 10703168 14915446.1 5637500.1 8013161.8 18872256.8 5382754 1378204.1 1210763.9 1970583 2772864.9 7905001.1 6203049.4 6873691.6 2662387.4 17147483.7 7823884.7 3410066.7 0 19766093.3 3858326 2439581.2 2225046 10341890.1 2600354.1 10458422.1 6136259.2 3039992.4 4946938.3 2069799.8 4374703.3 0 8497666.3 949972.8 12212281.8 5919519.5 4974264 5924788 1401562.9 7962370.7 3401490 1881398.1 1462143 0 1964730.5 691114.8 8672677.3 0 2122581.6 3349031.1 5549302.5 0 4458515.4 11260883.6 4700374.1 4583873.2 3466059.8 5004498.6 0 1703241.9 891154.3 2719023.4 14008563.1 749630.9 1868462.7 6204821.1 3586195.4 3216348.7 25376302.5 2698835 9114152.7 4944306.9 1473584.7 0 0 0 8567374.2 0 1063596.1 0 1626368.9 7881878.1 8317553.4 2260074.2 3011015.8 9151272.9 3227036.5 0 11779127.3 8975774.1 7868265.9 6000305.2 1043774.2 2759082.7 6628123.7 3814129.7 9776133 13353918.2 143.034_241 C00682;C02480;C03586;C03647;C03743;C04105;C06603;C14516;C14610;C20448 2-Hydroxymuconate semialdehyde;2-Hydroxymuconic semialdehyde;2-Hydroxymuconate-6-semialdehyde;ciscis-Muconate;ciscis-Hexadienedioate;ciscis-24-Hexadienedioic acid;2-Oxo-23-dihydrofuran-5-acetate;3-Oxoadipate enol-lactone;45-Dihydro-5-oxofuran-2-acetate;5-Oxo-45-dihydrofuran-2-acetate;cistrans-Hexadienedioate;1235-Tetrahydroxybenzene;25-Dihydro-5-oxofuran-2-acetate;2-Oxo-25-dihydrofuran-5-acetate;Muconolactone;5-Oxo-25-dihydrofuran-2-acetate;4-Carboxymethyl-4-hydroxyisocrotonolactone;ciscis-4-Hydroxymuconic semialdehyde;4-Hydroxymuconic semialdehyde;Kojic acid;5-Hydroxy-2-(hydroxymethyl)-4-pyrone;(S)-5-Oxo-25-dihydrofuran-2-acetate;()-Muconolactone;5-Hydroxymethyl-2-furoate;5-Hydroxymethyl-2-furoic acid M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=TXXHDPDFNKHHGW-CCAGOZQPSA-N;NA;NA;NA;NA;NA;InChIKey=BEJNERDRQOWKJM-UHFFFAOYSA-N;NA;NA 143.034 241 3;3;3;3;3;3;3;3;3;3 143.0376_202.7 5753119.4 2648365.4 2321100.4 2196065 2971088.7 1423254.8 1119940.5 964533.9 1057524.8 1363692.8 1455795.9 1526260.7 1371408.7 1321105.2 1332960.4 1127648 1548663.5 1042102.9 1298382.8 1401504.9 1352238.9 1586060.6 1529775.4 1531855.2 1408731.2 1513386.8 1648350.8 1660814.2 1873581.5 1780610.1 1193917.7 1042828.6 1178848 1168699.3 1538889.2 1338704.3 1290719.4 1373177.9 1340848.7 861039.9 2258175.3 969287.6 1380805.6 3279741.8 2967730.7 2891291.3 3374789.6 2497518.7 1346108.7 1280543.2 5576408.4 4740367.2 4263177 4063169.7 1542206.5 1127477.2 1385184.7 1655908.2 2669725.2 2352893.6 1634146.7 2400725.5 3432877.4 1266678.2 1565436.2 2650328 2049257.6 2666665.8 3809363.2 2946151.3 1085904.1 870830 1930974.3 1890217.1 2400291 2412907.2 1858902.7 3167992.3 1871792 1947116.4 2743115.5 3650061 3487659 1625032.1 1314157.7 1302101.5 1022293.9 1396301.3 1721173 749664.2 1125913.9 2086397.4 524861 1020803.6 1554866.3 1417291.3 1036110.7 1038903.5 918284.9 2126746.7 2381198.3 1284890 1191579.9 779124.6 1603857.5 1544879.3 2003767.1 1741846.2 1604233.2 1834321.4 1698795.7 1713761.3 1310204 1506121.7 3990626.2 2220619.2 2202139.1 1611664 1318234.7 784560.3 1402520.9 2047093.6 801890.2 1832710.6 1454232.2 1495018.1 2317054.7 1249213 1268941.1 1369289.6 1703941.7 1990884.6 1510969.2 1268167.4 1808179.8 745833.8 699942.9 0 896197.8 4139720.5 1332019.1 683093.5 1982860.7 817216.7 956906.4 620265.1 2148970.5 2131469.9 5762800.3 3875952.2 4713869.4 526869.3 476501.6 710613.7 2823789.6 0 912282.5 953469.8 755710.2 1895007 1416396.6 1109479.3 1589206.9 615487.8 710656.5 1780320.6 2070671.5 2368622.9 1025052.5 1402972.7 2021536.3 1285745.1 1348181.1 2272820.2 426207.4 2242477.1 3540540.4 1773778.3 1133773.3 2880686.7 3301742.7 1901314.7 1375994.3 1932918.5 1875117.7 1993360.6 1733729 1470177.4 4731149.8 2485821.6 1985273.8 2498154.9 2256261.7 1593427.2 1066406 2249355.6 1344631.7 875176.3 1825601.4 3543748.7 2272521.2 1899329.6 2489622.6 1075498.9 2530114.7 2301388 2908782.5 2060068.6 2472986.7 5169826.1 2789123.7 2157029.5 2148811.5 2389102.6 2275245.8 3096400.6 1592369 1151552.1 2345787.7 1487754 2770073.2 1289193.4 2278732.9 2202864.8 2566721.3 1187945.2 3145805.1 1539576.2 1040013.4 1651072.1 591329.6 726445.1 1278103.1 1270383.1 0 1425521.1 725943.5 992462.4 1446796.9 967116 736110.9 157331.4 1055855.8 603758.4 737440.5 1291309.6 1783060.5 143.0376_202.7 C19207;C19365 4-Chloro-ortho-phenylenediamine;4-Chloro-12-benzenediamine;4-Chloro-meta-phenylenediamine;4-Chloro-13-benzenediamine M+H;M+H Multiple NA;NA 143.0376 202.7 3;3 143.0465_89.4 1311830 0 433599.6 0 834943.8 564496.9 1206717.6 797671.3 1047217.4 622362.7 915215.8 708916.6 0 1041423.7 708132.9 0 628783.7 534937.6 572472.8 1167138.5 614237.8 531121.5 0 965173.9 684221.1 0 0 0 987399.1 551419.4 746220.9 136484.8 0 251574.7 998438.4 0 263311.1 197163.9 719388.6 0 178752.5 300017.7 395086.9 610787.5 519413.2 537307.8 0 604916.4 402355.4 0 0 0 0 0 0 358153.3 0 422846.7 0 549171.2 0 1493670.7 0 0 1081522.8 661215 858882.3 834561.7 483579.3 715110.5 459492.6 0 572471.8 909432.4 0 0 0 916161.1 760048.2 352079.9 886999.7 0 722889.2 578398.5 0 880325.8 0 387901.2 0 162230.9 505680.1 0 367135.9 0 0 437340.9 0 0 0 0 0 0 0 0 0 0 0 1060743.9 0 821532.4 0 0 0 800836.4 439574.1 0 0 0 0 308299 0 0 0 0 0 334801.1 0 494476.6 633968.7 860113.6 0 0 0 0 0 0 447265.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1803959.2 0 0 0 0 0 0 494813.1 0 0 0 0 0 0 0 0 0 0 0 0 651972.8 511236.1 0 0 0 0 0 748633.3 594534.9 0 0 1166957.5 0 494799.4 696698.9 0 0 0 525991.3 0 0 0 0 0 0 0 0 503401.9 0 1465075.8 662722.5 0 0 0 0 664331.8 792900.5 773157.2 597815.8 0 0 0 753830 736806.6 575233.9 0 0 0 0 0 149684.7 0 0 435119.6 0 369903 0 0 0 0 562012.6 0 417427.6 0 0 0 0 0 0 0 143.0465_89.4 C03088;C05133;C05281 5-Hydroxymethyluracil;4-Imidazolone-5-acetate;Imidazolone acetate;(5-Hydroxyimidazole)-4-acetate;5-Hydroxy-4-imidazoleacetate;5-Methylbarbiturate;5-Methylbarbituric acid M+H;M+H;M+H Multiple InChIKey=JDBGXEHEIRGOBU-UHFFFAOYSA-N;NA;NA 143.0465 89.4 3;3;3 143.0493_85.6 14463381.4 21995354.4 31047438.6 32007866.5 19750731.9 12946784.1 23645817.7 21631285.3 16819684.6 18418991.4 22268125 18483597.6 14224589.2 15680392.3 20063527.9 9474252.8 13739740.2 7699692.3 10589772.9 17839788.3 15273715.9 15554675.7 16831939.6 18297070.4 12081263.5 37626345.1 30751254.1 17933949.3 17190107.3 10897302.7 13345045.7 12851773.8 15464504.4 17306824.8 20316690.4 17323507.2 13828682.4 16609338.8 21523323.1 11429514.7 11936460.3 11902348.8 13258962.2 19370802.3 29785537.5 26268555.2 16420073.2 11737883.3 25494008.4 24883936.1 34324409.6 32061167.9 37712787.4 36870673.4 14232475.2 13082939.5 18720997 17017846.1 16615041.1 18843786.6 14814684.3 17809512.1 20157027 20930566.9 23381925.1 16754012.5 14210762.1 18505299.5 12067192.9 17457696.7 11804503.2 12607129.8 14434086.2 15027560.6 37181834.4 37071977.5 17851110 23124811.4 16014810 16554042.6 14846653.3 28434613.5 20296120.5 20379039.1 18234308.4 17208529.6 16082765.4 18902536.2 13418001.3 13041814.8 19089403.6 14040384 11610445.1 14239384.6 10048705.7 20040513.8 15492037 25132727.7 26240937.4 30220420.7 34831430.3 33585639.3 31617218.9 20791638.6 17033694.5 19691282.7 15069351.3 14326413.1 12999943.1 16880864.6 22562768.1 26905644.5 17442986.8 19549850.2 16985782.9 18883682.7 13510873.1 18334068.6 19547482.7 9797408.5 19513745 12303235.7 13132103.3 25436827.8 9219133.3 13435237.5 15017169.5 20514140.4 18196565.8 18790513 13664696.8 12920848.7 11895562.5 16798416.7 9962135 17851637.7 19437951.5 17794144.5 14222590.7 19259987.7 18946335.6 15696767.5 20036779.2 15579024.4 16624787.2 26799172.2 38320901.8 35499221.2 33114315.5 20738889.1 34882735.2 4607902.9 14181709.7 15642081.1 13537880.5 9774516.9 10810974.9 21032480.1 12126256.7 9873663.6 12951717.6 14497685.1 10396031.3 12555584.9 10543822 19216304.1 13357275.3 16321600.1 20707086.1 19817449.5 21682122.5 19996665 18113985.3 38181320.9 11310416.1 18260117.8 15942058.5 25896720.7 16826328.1 18344096.2 18985661.1 17735698.8 18117866.1 17959448.8 24831958 18243446.9 30833875.8 14348859.1 32920571.4 12637542.6 17365715.3 21610795.5 15670572.4 21516904.4 18185100.6 25722598.5 29400450.6 16297812.8 23155024.3 26460697.4 25611707.6 24741012.7 17231380.6 14663154.1 25020914.2 25727983.2 21632401.4 20898558.4 22644626.1 12631355 18066073.5 19924830 4974202.7 20520899.9 18740306.5 18519492.8 12336503.7 24028663.4 12727134.5 15377831.8 16745134.1 19531714.1 38306691.4 38877794.5 20474021.6 21978555.7 21897747.6 24162903.3 21053865.5 20727238.2 16788928 13460487.3 15884655.9 18222098.6 7225498.3 9228619.2 20439327.8 25159360 12842307.9 11448940.5 18564452.6 8160500.1 16082054 19749369.9 17163291 15547967.2 9966914.3 143.0493_85.6 C01624;C02666;C03012;C07719;C07726;C10667;C10956;C12248;C14784;C14785;C14854;C15411;C16213;C16446;C18278;C18279;C18280;C20327;C20646 Vermelone;34-Dihydro-38-dihydroxy-1(2H)-naphthalenone;Coniferyl aldehyde;Coniferaldehyde;4-Hydroxy-3-methoxycinnamaldehyde;Ferulaldehyde;Naphthalene-12-diol;12-Naphthalenediol;beta-Naphthohydroquinone;12-Dihydroxynaphthalene;2-Formyl-1-indanone;1-Formyl-2-indanone;3-Acetyl-6-methoxybenzaldehyde;Oxycarboxin;5-Hydroxy-2-oxo-4-ureido-25-dihydro-1H-imidazole-5-carboxylate;2-Oxo-4-hydroxy-4-carboxy-5-ureidoimidazoline;12-Dihydroxy-34-epoxy-1234-tetrahydronaphthalene;14-Dihydroxynaphthalene;14-Naphthohydroquinone;Naphthalene-14-diol;9-Hydroxybenzoapyrene-45-oxide;9-Hydroxybenzoapyrene-45-epoxide;beta-Chloro-alpha-phenylbenzeneethanamine hydrochloride;2-Chloro-12-diphenylethylamine hydrochloride;23-Dihydroxynaphthalene;Chlornaphazine;NN-Bis(2-chloroethyl)-2-naphthylamine;910-Dihydroxybenzoapyrene;Benzoapyrene-910-diol;45-Dihydroxybenzoapyrene;Benzoapyrene-45-diol;1112-Dihydroxybenzoapyrene;Benzoapyrene-1112-diol;2-Oxo-4-phenylbutyric acid;2-Oxo-4-phenylbutanoic acid;2-Oxo-4-phenylbutanoate;(3S)-2-Oxo-3-phenylbutanoate;(3S)-beta-Methylphenylpyruvate M+H-2H2O;M+H-2H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-2H2O;M+H+NH4;M+2ACN+2H;M+H-2H2O;M+H-H2O;M+2H;M+H+NH4;M+H-H2O;M+H+NH4;M+2H;M+2H;M+2H;M+H-2H2O;M+H-2H2O Multiple NA;NA;NA;NA;NA;NA;NA;InChIKey=WHKYNCPIXMNTRQ-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 143.0493 85.6 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 143.0605_262.1 3919745 6625060.9 4453791.8 2580199 1964805.2 1993280 2126991.6 4159364.4 3117656.4 2354464 1514866.7 2698887.9 2606076.3 3886833.8 2167822.3 2685434.6 2568052.2 3240079 1702773.8 2337268.2 1878083.7 3216760.3 2354077.7 2414218.1 1703923.1 2717726.8 4849014.2 1939029.6 3692502.1 3759961.3 2014698.2 2626752.3 4962205.2 3433849.2 3214902 3323435.9 2429954.2 3628381.4 2041438 1801075.2 2557742.4 1267468.4 1018753.1 1543576 2133484.1 2788372.9 2399192.2 3150442.2 2862259.5 5303742.1 2592699.8 3326307 3053833.8 2667202.3 3298049.6 3401924.6 1723932.9 5665138.7 3664143.1 828808.5 3826174.9 1798892.2 1737377.4 2782925.4 3824696.6 1667221.3 4235744.6 2629718.8 1316982.3 3882917.4 3049264.3 3320693 2863332.1 3923767.9 2222563.2 2181867.7 1235106.3 3281786.6 3098602.5 2708461.3 2247987.6 3290095.6 2567495.3 3702460.1 3224413.9 2038779.6 5125412.1 1540114.1 3777965.2 2728937.2 2024828.6 690211.9 2236765 779126.6 3344716.7 3241826 3130378.6 2399616.7 1410670.9 3461813.3 2254558.3 2253645.3 1820788.9 4404271.6 2666481.6 1700339.4 2168701.9 3918927.1 2644294.2 830326.1 1236628.3 2989653.5 2262667.7 5009203.5 1718359.7 1205259.7 1353215.9 1775760.3 3862250.9 2047286.9 2081798 3190089.7 1572880.3 978489.4 2417410 1937592 2159243.9 2333318 3832167.3 2062825.9 1120378.8 3089278.4 5558049.7 3914928.4 2757639.7 3568718.3 2902596.5 3077546 3180971.7 1748559.5 3535098.8 3026947.3 3992627.8 3547738.4 2640226.5 2898808.7 3417233.5 3552605.3 2643077.9 2010753.1 3663544.4 1990931.1 3872410.6 2531218.4 1644130.2 1956083.8 2516708.7 3110475.3 4242445.4 4289130 2821385.3 2894834 4296676.1 4855053.2 5205203.5 2141187.2 1512787.6 2929920 2014330.1 3072606.2 3102538.1 2806815.5 3342572.5 2632636.3 4512729.1 769589.4 4285192.5 2850822 3499059.1 1084898.8 2473052.4 2789893.4 1047520.5 1230231.2 3171233.9 1090633.2 1903574.2 3773773.6 1411069.2 2975156.4 1450546 3202601 2787799.2 1972601.8 1892261.1 2091331.6 2652005.4 2243267 3862353.2 1823073.8 2990030.6 3820069.2 2262108.1 2248018.1 1926286.5 1929138.6 2347910.3 1704611 2720203.9 1561909 3556256.3 1683946.3 1331872.2 1319062.7 4457234.8 3148086.2 3212548 2171391.5 4234117.2 3711471.3 1107112.6 3882400 3762611.2 2786811.4 2290231.8 2205662.1 1762530.1 2214949.7 1585218.9 2096862.9 1571084.1 3817012.7 2832761 2786455 2130268.9 2814030.1 3558909.3 3475407 3970258.1 1414855.7 3243299.1 3313132.8 4519426.1 1593770 3475098.2 5357824 3666724 143.0605_262.1 C03539;C07428;C10246;C10265;C10484;C15045 S-Ribosyl-L-homocysteine;S-D-Ribosyl-L-homocysteine;Ribose-5-S-homocysteine;S-Ribosylhomocysteine;S-(5-Deoxy-D-ribos-5-yl)-L-homocysteine;Phenacemide;Batatasin I;257-Trimethoxyphenanthren-3-ol;Isobatatasin I;Phenethyl caffeate;Caffeic acid phenethyl ester;4-Chloro-2-(4-Pyridinyl)-1-butenylphenol;4-1-(4-Chlorophenyl)methylenepropylpyridine M+H+NH4;M+H-2H2O;M+2H;M+2H;M+2H;M+ACN+2H Multiple NA;InChIKey=XPFRXWCVYUEORT-UHFFFAOYSA-N;InChIKey=KGYHMWVRKYFQQR-UHFFFAOYSA-N;NA;NA;NA 143.0605 262.1 4;4;4;4;4;4 143.0634_130.9 4531833.3 6047630.2 5074192.7 4827754 3166119.5 2753805 3175209.5 3675912.9 2246977 2600881.9 10085612.8 2347722.4 3223199.7 2242208.9 2721716.7 1017683.1 3498047.1 3185414.1 4032426.8 3303734.4 3312109.1 2532786.1 1844343.1 5304788.1 2992738 2813570.6 4481315.1 2491224.2 2701847.3 12527872.9 2677161.6 3480633.6 3124332.8 3105353.3 2197392.1 4956669.7 1305202.5 3599029.6 3215456.7 2215792.1 1456909.2 2572511.9 1208022.9 2454140.4 2691621.2 2963649 2702321.2 3320238.7 3628314.6 3827465.9 7205945.5 3461359.8 2705679.9 2841223.3 3220381.5 3310740.1 2887113.6 2508666.2 2763420.3 2005435.4 2727083 16171159.9 2809520.6 2980257.9 3950023.1 3138271.4 3566767.6 3067936.2 3040513.1 3322638.4 9704939.6 3074460.4 2900744 3222157.6 4269545.8 4615806.8 3424353.9 3653186.2 2410042.7 2494371.3 5031963.2 3965806.1 3373625.4 3461626.1 2818263.5 2349824.7 3065289.8 2998008.7 3260268.2 2969474.8 3539592.8 3167111 2404794.5 2732017.3 3204722.1 3009528.9 2251128 4277741.7 4699962.7 2842229.3 1963032.2 5987537.6 4672381.1 3357975.8 1179615.1 1688848.1 2500967.4 2462423 1916781.3 4296598.9 1647899.4 2743794.5 3872809 1904068.1 10063116.6 2660310 4052993.4 3157874.9 1629228.5 3053829.1 3092966.6 8901347.1 1865871.4 4747749.4 2871476.1 2700048 5374595 2776180 3931661.5 2282724.8 2158723.4 8735918.2 2372101.9 3086978.3 2314329.9 7890284.9 2370351.6 0 3205419 2500876.7 3187586.2 2697854.6 2496658.9 2862733.4 2545720.7 3771766.1 6271696.1 3731127.6 6356441.4 3629054.7 3047671.3 0 4960220.4 2380880.9 3142679.4 1889232.3 0 1650433.5 0 2695572.9 3573838.9 3395891 1904484.5 2751358.4 3869832.8 3669213 968034.9 1758916 5754910.6 3548258.3 39108.4 3065079.5 2741857.8 4064264.9 1675435.5 4005566.8 11898815.7 4736157.6 3059133 4651484.7 9110624 4215569.1 1105575.3 0 1934156 3332469.4 1975638.9 2873238.6 3146228.5 3156258.7 4111234.5 1397446 3463286.4 3363657.4 4142280 4172281.7 5778753.6 0 4676023.1 4353712.9 6397938.6 4414357.8 3844070.7 3083809.9 2104648.8 3488580.3 3049081 1395640.9 3121690.3 13000103.4 2838479.2 3016919.9 3755594.7 1373482.3 520465.2 3061209 4115414.7 1441885.7 2184166.1 3803257.3 3729744.1 4018401.3 6026005.3 7690758.3 3285051.7 2477222.9 5881313 2489046.1 3545118.7 3014582.2 4038895.7 4175430 3518441.5 1337501.4 0 2762770.7 2244169.8 1456327.7 7903579.2 3222439.9 2318381.8 2784425.2 3317048 2893920.8 1887376.4 4909111.8 1658010.9 143.0634_130.9 C00475;C01677;C02961;C05711;C19136;C19419 Cytidine;Coformycin;Cytosine arabinoside;Cytarabine;Cytosine-1-beta-D-arabinofuranoside;gamma-Glutamyl-beta-cyanoalanine;ANTU;alpha-Naphthylthiourea;Ethylene sulfide;Thiirane M+ACN+2H;M+2H;M+ACN+2H;M+ACN+2H;M+2ACN+2H;M+2ACN+H Multiple InChIKey=UHDGCWIWMRVCDJ-XVFCMESISA-N;NA;InChIKey=UHDGCWIWMRVCDJ-CCXZUQQUSA-N;InChIKey=QUAADUAOVLZBJM-IOMOGOHMNA-N;NA;NA 143.0634 130.9 4;4;4;4;4;4 143.0704_236.1 1531246.8 1612515.8 848002.8 760692.1 981147.4 1609152.1 1396670.2 1091104.3 1383473 365283.5 1072700.4 793672.1 1191784.9 322305.9 1269739.6 954487.4 1396567.3 1119284.2 883528.5 795436.2 226354.8 1232376 1029426.7 838388.1 739271.7 1602048.5 1071234.4 838813.9 955161.5 794447.8 819881.6 846111.4 1136407.4 870034.2 1071086.5 1016616.8 733124.9 1399648.2 495510.4 526076.1 1662111.2 913172.7 989315.3 1186697.2 334799.1 817114.2 1367807.6 552321.7 1164983.9 1171855.6 1218213.3 1489451.7 1061080.7 1233085.9 1227541.4 1125209 704578.2 650721 876298 736500 833808.8 581959.9 846497.7 1280608.3 912601.9 893070.4 1281307.7 481439.1 1338767.6 1280687.8 1089192.2 873431.4 804624.3 840570.6 1329800.1 2076862.6 1620408.1 868900.5 999947.7 1153717.6 930839.8 589481.1 374714.7 1059787 751663.3 797346.5 1301237.3 1096148.9 705417.6 1013597 748955.1 477525.5 876664.6 750415.9 537944 1084996.1 950886.1 1773714.2 1500557.6 1582615.7 1779206.2 1694291.3 1625227.1 556076.7 728637.9 902412.8 1178164.5 369392.3 729164.1 1380538.4 590055.5 1050406.3 1373322.3 583814.5 978453.1 832990.2 1755148.7 415283 1459562.7 889844 1459759.2 1151236.6 1043247.9 872267.9 1207843.5 685112.5 1055705.2 749585.3 940210.7 1003322.6 812978.3 542637 925332.2 729058.1 830214.8 1023076.3 941372.8 1079882.9 668960.4 1191503.2 890392.1 621049.5 699955.1 1046838.5 1359320.4 808156.6 1397867.5 1180428.1 986347.9 465829.9 1778496.5 791405.4 705780.2 593489 975707.8 657387.5 1457363.1 966786.1 584487.9 771262.6 961789.6 656727.9 504550.8 856741.4 807404.7 1140341.1 1534934.9 805225.1 568871.8 1360417.5 632548.6 995415.9 1135448 991933 1166203.6 492028.9 1139937.2 843068.1 823681.3 1274335.4 934064.7 710579 1174047.8 1486055.5 1209763.3 1274790.2 1429057.2 790129.4 1364952.9 1693492.6 1379453.8 1383880.7 1277627.7 891121.3 1015296.2 1045969.3 795301.8 446815.9 1157300.5 737253 1637506.4 2164045.1 834137 1252508.8 867581.1 365711.3 789454.5 1084290.4 1112464.5 649142.8 697501.2 946346.5 942885.6 837133.6 1123984.8 706917.1 983716.3 1082322.1 998473 888197 907259.1 1639485.1 761624.1 1147563.7 1460370.9 485237.2 1663140.6 616346.1 1186094.6 1223107.1 1483627.1 848309.6 1090588.4 774923.7 1004576.9 936455.5 925711.3 931290 835351.4 1321600.2 987231.4 1018433.1 870687.5 1702728.4 508587.1 910239.9 506554.3 143.0704_236.1 C03767 4-Oxocyclohexanecarboxylate M+H Unique NA 143.0704 236.1 3 143.0731_45.9 2756322.1 2969798.6 2604670.4 2869264 5368953.6 4057533.1 4584386.4 5743396.7 4207388.5 3310264.9 4621591.3 4377841.7 5157356.7 4495473.4 4671766.3 4598476.6 4815246.5 6694776.4 5698345.5 4789815.2 3167879 4990835.7 4535761 5370852.1 5001516 3111148.7 2847928.8 4489468.7 4677271.6 4694250.4 5290546 5362831.5 3677902.7 3298653.7 8451424 3149483.3 6008898.3 3982320.6 5838195.2 5932741.3 4330364.9 4465955.4 4685953.1 5010697.5 4014016 4658064.1 5410494.3 4847153.4 2766588.6 2689150.8 3524725.4 3563775.8 3014391.1 3133379 5330191.9 4525396.2 5075778.5 5015091.7 4033226.8 4987905.2 6371522.4 6643334.5 3719022.4 4764282.9 5839787.7 5459384.1 5318582.8 4279633.4 5021983.3 4851602.2 7171752 4138441 3288117.6 5357843.7 3122405.9 2626053.2 4057012.2 4184966.3 4556194.8 5760481 3458047.2 5652598.6 4274030.7 3041412.7 4907654.3 5221432.7 4483508.7 3263742.3 5706645.8 3927874.9 6915759.9 3185592.4 5204416.4 5455494.3 3920877.3 4003465.9 3626512.5 2664250.3 2616150.9 3377267.3 3030495.8 3155382.3 2905849.2 3808807.5 3009633 3721677.8 7495106.9 4368349.1 3767466.1 5576604.2 5544387.1 4448779.1 5614526.7 4895965.3 4766684.7 3748083.6 4687676.1 4859652.2 4078343.2 4210969.6 5052159.4 5799017 5979928.8 3118507.7 4295938 3555455.3 8486735.4 5497563 3804994.9 4665554.2 4799241.8 3801028 6376916.4 5740398.9 4264226.3 3255891.1 6025422.2 0 4643700.9 4503040.5 5470995.6 4310330.1 5115367.1 4623500.4 4858170.3 4339796 3676958.2 3260372.7 3344667.9 2788440.8 3300908.7 1861684.8 3939565.1 4597116.7 3526406.4 5596800.6 4365779.2 4840483.8 4120898 5858601.9 4434894.4 6517469.5 4264221.7 3837872.6 6546551.6 4878845.8 3290796.9 3807687.4 3922441.9 4569842.2 3981616.2 5107525.9 4682824.7 3717271.2 2339956.6 5704336.7 4243198 6126072.4 3601774.7 5437603.3 4205459.7 4618366.7 4821558.3 4642709.6 6533617.4 5373109.9 5335320.5 4722234.7 4757477.2 6429457.3 5283417.5 4422907.1 5334393.4 7962974 4322997.1 4753449.1 3513301.9 3232800.2 3141892 3474686.6 3187672.7 2904020.8 5307437.7 4567056.3 4349524.1 7144341.5 4034547.7 5143441.1 5024274 2894086.7 3687886.1 3745453.6 3755495.4 6081575.3 5249329.3 5209867.8 4588433.3 3637748.5 2943803.5 4637307.5 4664063.8 4241124.2 3377531.5 3296494.8 4450570.7 6348072.2 5709472.3 5229918.9 4127669.4 5880137.4 3810339.6 5015093.9 3213381.7 4205857.1 0 4544967.7 4033971.3 5735747.1 3300227.7 5660113.7 4727843.8 7446610.2 5908693.4 2789936.2 2739376.4 3592092.9 3828536.4 143.0731_45.9 C14335;C19221;C19425 Pyrene;7H-Dibenzocgcarbazole;Fluoranthene M+2ACN+2H;M+H+NH4;M+2ACN+2H Multiple InChIKey=BBEAQIROQSPTKN-UHFFFAOYSA-N;NA;NA 143.0731 45.9 4;4;4 143.0816_71.5 2939225.8 1586208.7 4417464.7 3026135.8 4550114.9 2805972.1 1775420.9 1574690.2 895244 2080033.4 3133643.3 5464385.4 1988672 6189224 782711.8 586980.1 509445.5 6553589.1 1654187.7 2228424.4 3160522.2 3229023.5 1131951.8 736217.2 3883856.2 1190244.2 2927153.5 2851561.4 4864011.9 1571245.9 2086892.2 464699.4 5749146.2 1389365.9 11777451.4 2629153.5 1544042.8 1203947.9 3284050.2 4062071.7 2183967 6043463.4 1560105.8 957733.4 2720556.1 2896115.5 162022.5 2888548.1 2597996.5 1711246.3 1292898.7 236051 2460970.2 1457818 2389516.9 5443330.4 1196443.3 2353235.2 2184666.2 653847 3478698.3 5048323.7 6581020.6 4327778.3 3335029.1 4198954 5629388.8 3276536.8 2618187.2 3143774.3 5169554.6 1657486 3839457.5 11154110.2 2491054.1 1294182.5 931050.7 5322169.6 850469.4 3754638 2230603.6 2596845.2 2776416.2 892329.3 3560628.8 4590567.2 3413577.9 4878939.2 806021.8 1319314.9 3690910.5 1627500.8 1943849.3 8132086.3 921924.6 645901.1 876988.9 1764771.5 786730.4 2142347.1 855971.8 1307131.7 999725.6 5951074.5 4207920.5 3687411.3 3103421.5 1158131.3 3155607.3 4159831.2 2362350.4 11201864.2 2973582.2 827528.4 517753.3 1336855.7 3797866.6 663943.7 1789321.2 3634165.9 2782010.9 609841.6 3258403.9 2498506.5 1436377.4 906483.9 2204139.4 2982913.7 741439.2 1792496.8 2142796 1012941.8 3574517.5 5051139.2 1422049 4033067.5 1924093.3 730177.3 1675157.5 3101292.2 5430238.6 2634056.8 1282968.7 1253657.4 6446589 2273299.8 2434125 5869962.7 1477677.7 1243256.7 2301116.2 1260832 2020675.6 1046757.4 7324444.6 5014238.6 2487379.5 2223601.2 1266372.8 1077926.4 3286037.1 1563867.7 647515.9 1186143.4 2692663 6592911.1 9851327.6 7219348.2 1031853.7 863837.9 1924298.5 3838431.9 4200083.6 2784705.5 1632264.5 296705.5 1131512 1089972.3 4001060.4 4977106.9 938033.3 5192376 4033297.2 2264143.5 1918676 1657901.3 2328020.7 1438853.2 6082651.3 6339704.1 476342.6 1176988.6 4126472.8 2001599.1 887982.9 2679032.5 1977003.5 2282849.6 2859792.1 852213.7 679698.7 600574.6 585282.2 6668374.8 4654851.6 1153608.6 3659158.6 1228508.2 1264769.8 2599145.7 5554699.1 4840400.3 8331918 1336340.4 3938433.8 1445768 595504.4 1461113.1 1930234.5 4857961.5 400545.9 721681.8 1051171.3 4137734.6 5636970.7 2035449.1 2518481.4 2328709.9 3437459.8 3149246.3 2599954.2 6475114.3 2621935.8 4904086 3898065.6 1906737.7 6542160.7 1433070.1 1264023.3 1626195.8 2764778.9 526958.9 0 1617220 1552238.1 1542959.6 3933193.5 143.0816_71.5 C06231 Ectoine;L-Ectoine M+H Unique NA 143.0816 71.5 3 143.0817_24.6 790310.3 741820.3 739419.7 672193.5 3618236.7 677377.8 792495.4 737996.1 725103.4 2108879.4 750077.9 8052098.4 823246.1 6758576.4 744917.2 738878.8 747573.8 5265656 1057824.8 732227.7 752079.3 2297474.7 711198.4 758686 789905.7 742627.9 709223.9 2843060.9 764623.4 739942.3 744767.3 818912.1 704889.6 696049.2 10811065.1 750241.5 759197.4 755863.7 732944.3 637400.8 595272.8 6905022.2 774300.4 687613.5 1597730.3 592998.5 603354.2 670322.5 683683.3 635026.7 605646 283702 936017.6 9887.5 2555350.2 3756657.1 0 0 2917207.7 0 2318757.3 4406919.7 5813025.7 3181516.3 3462285.3 2955457.2 4629629.4 2762770.2 3753872 131591.5 3726994.2 0 2425519 9513035.8 0 0 0 4405355.8 0 2392926.4 0 3313943.3 3622395 0 791373.1 5016738.6 2888518.3 1567598.1 0 0 1156937.1 0 824061.6 7294705.2 0 0 0 0 0 0 624034 674769.4 524143.6 509044.1 6564362.9 6589173 575686 533950.3 489155.5 4135696.3 2068210.1 6638816.7 614062.9 600464.1 540492 643925 523928.6 577878 563935.7 527015 541117.8 554090.7 537389.3 559813 503968.3 543529.6 587190.7 549284.4 502139.4 551103.7 556008 603456.9 835081.5 5950909.1 587107.6 497915.4 530500.8 972101.9 600485.1 544311.7 6964365.4 592353 516155.3 607131.4 4718501.1 672927.6 517132.8 4682821.6 574142.3 194050.3 168467.5 165726.3 1241224.9 190113.6 7364108.1 3453282.1 2144330.6 194592.1 174625.8 1693077 2665730.3 187184 195588.6 196396.7 1743015.2 6353154.1 7148095.5 4934399.5 191372.6 186274.5 179640 2576300.4 1504111.2 182701 156708.5 102343.5 193381.9 199325.3 3944778.4 5452278 572488.3 5145401.4 4647239.7 177864.5 145366.6 146619.5 177411.3 355819.1 6359660 3089501.8 221696 157691.6 234296.8 222392.4 291250.9 4075504.4 140360 156343.3 169802.7 384413.5 365819.3 350568.2 326821.3 6262407.6 5081611.1 389539.4 414271.4 366741.2 329413.2 839542.5 5504638 5948366.2 7248946.7 368303.2 352026.1 314497 330814.4 289544.9 397617.2 3840247.3 420565.1 420481.6 382783.3 330597.7 3263975.5 1309104.9 330085.8 389728.6 377965.2 379596.9 1241745.5 6686952.9 361117.2 3137125.3 3162336.6 405414.2 6877265.1 1306085 371220.2 361845.8 848704.5 402775.3 408365.6 345786.4 393081.6 330447.2 383015.7 143.0817_24.6 C06231 Ectoine;L-Ectoine M+H Unique NA 143.0817 24.6 3 143.1067_264.7 4760365.8 3188543.7 4268467.3 913044.8 1456555.3 2477821.7 3901776.5 4110210.9 3347727.9 2844284.4 2104441.3 1781546.6 2316381.4 929447.3 1634403.8 1498385.5 1610776.5 2807558.1 2373558.1 2475997.9 2686615.5 2880803 2295796.8 2275004.2 2399576 2025079.2 1943205.4 3081548.3 2312217.9 1873373.1 3071656.4 2164111.4 1867678.3 2248453.5 2472278.7 2365812 3039549.6 3009720.9 3282897.5 1735788.8 3140379.6 2313369.9 2327421.4 3101424.2 3345805.8 3231730.4 2275178.9 2958975 2834281.7 949741.5 1607589.1 1985508 3519604.6 2605466.8 2601559.3 1515448.6 2804591.2 2594678.4 1821948.8 2254835.2 1951350.1 1358821.2 2677740.1 1495915.1 1398936.8 2152421.5 2226111.1 2401010.2 1705858.5 4351592.7 3526462.8 3005621.1 3141993.9 4206915.7 3829629.8 3908703.3 1174587.4 2086549.7 3073038.2 1172924 3385289.4 3051849 3141301 2874897.3 2640055.9 2261051.1 1983396.7 2634966.5 1654824.3 1157418.4 2445992.1 2563888.7 1440837.6 2655411.5 2225669.8 2070943.6 1956129.8 3680681.7 2138885.8 2606056.7 728050.5 1885670.1 3368856.2 2486810.7 3530940.1 3568324.3 2902484.3 2834682.3 3876176.7 1554518.3 1876171.3 3168963.5 2879765.1 1527291.5 2204782.7 2573547.9 1368324.2 1580039.7 3115138.5 2032377.3 2355827.3 2121676.5 3427397.8 1917461.4 1378462.2 2700562 2569966.6 2187073.6 2523796.7 3001865.1 2559556.3 2261536.2 1592279.1 1210861.5 1587348.6 2113552.4 2386001.5 3339627.3 1829807.5 2696022.2 2922753.2 615052.1 2221623.5 2343285.7 2991153.5 2321835.7 2254100.5 3898536 2892158.1 2229572.6 1235840.2 1548743.2 1721495.1 2372724 1774483.6 2021858 2754757.3 1901604.3 2076376.6 1756813 1931326.1 2958100 956358.9 643553.1 1684600.5 2476576 2660939.3 2042585.5 3705721.7 2536781.9 1906873.2 2160616.6 2867228.2 1710318.7 2134629.3 2239598.7 1268611.8 2595706.8 2811676 2042453.1 2521422.9 3142079.3 3038418.9 1431108.9 3717509 3171355.4 3152256.3 1573567.6 2828577.7 2993979.4 2654244.3 3104055.8 1840900.1 3473507.1 4998646.2 3226839.7 2426485.9 2840652.2 2465815.3 1513401.6 2580279.9 1895218 2506943.7 1323805.4 1960031.2 1401727.9 2483898.2 2377315.8 2792382.9 708611.2 4465277.9 3459493.4 2533324.9 1658795.4 2829052.8 3271247.1 2621763.3 2895041.9 3399406.2 907306.6 3748579.6 2773978.5 3531109.5 3143888.5 1469559 3665533.6 2649717.1 3557117.1 2870351.5 2480346.3 1942178.6 2930969.1 1284441.4 1671573.9 2462262.4 2707945.1 2533658.1 3590915.6 2055331.8 2307452.8 1977032.5 1650643.1 1149245.7 2172448.8 3476895.9 2212436.2 3273987.8 143.1067_264.7 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 143.1067 264.7 3;3;3;3;3;3;3 143.1067_28.6 3496251.6 1909677 1306014 2412193.1 3037327.2 3464619.3 4393521.1 2841581.2 3919848.3 5501921.8 3038815.4 2157425.8 2652390 1172798.6 2001027.6 4190697.1 2700044.9 4063598 5628252.5 2550442.3 3327053.7 2917405.9 3376450.4 3379151.7 4071864.2 2878436.7 2586175.8 4837913.1 2815735.7 4013485.9 2895208.1 4556350.7 3926019.9 2469136.5 1648581.8 3480500.2 4319805.4 3134185.1 3237553.9 3913052 8303723.3 3640368.7 2877784.9 4395752.8 5042940.1 4614603.7 3159022 3639080.1 2122132.2 2026154.2 2281305.6 3484489.4 2862491.6 3211428.6 3376985.2 4577438.6 2768196.2 3131095.6 966313.8 4904829.1 4718252.1 4230327.2 741279 3448495.5 2392877.4 4481577.7 2217337.4 2919893.3 2533033.1 3007325 3289383.6 1456615.4 3354623.4 3675528.1 2658030.4 4881694.9 1620421 4242656 3345045.7 2568865.7 3583858.4 3539337.6 1585449.5 2698970.9 4010160.2 3023400.2 3975838 1685653.7 5937565 4667888.2 2877270.7 5350256 3135833.7 4226080.2 2829456.1 4557215.1 3477518.6 3410484.6 1739258.1 4484307.3 3165679.8 1867506.2 2810221.5 3962360.2 3386805.5 3694487.8 4342735.5 1854809.8 4152063.8 2219444.6 3661628.5 3863156.8 4266476 5115623.2 3914148.6 1334282.9 4727278.9 2860848.8 4435775.9 4239726.7 3180280.2 5399082.7 5050111.4 3242903.6 1931861.5 5559263.4 4395539.8 3750895.9 2206395.4 3217161.9 1429211 3790063.4 6105420.8 4510996.4 2482783.1 3408473.6 3015906.6 481406.5 4913890.8 4063614.4 1992453.1 2862508.8 2500691.1 2814855.1 3481415.5 4416828.2 1777597.4 2549929.6 4682681.2 2664060.2 3900760.6 2305424.1 3925977.7 2115497.8 1976551.3 3732454.8 4461470.8 3965222.4 2555103.7 2314013.1 3350255.2 3106435.7 1864227.1 4165214.8 3292905 3008068.8 2854863.7 2061553.1 4668989.1 4085460 3215003.9 3791107.1 1986380.3 3238400.5 2121723.5 5527051.5 2522943.3 2125800.6 3890515.6 2860700.3 8642813.8 2629182.5 3045211.8 4616811.1 2691606.2 3811691 2790414.4 4660367.2 2292559.9 3465413.6 5461034.7 4209459.3 4440535 2555986.2 5402194.7 2338173.2 2309438.3 2199470.8 2631615.6 3215353 2479314.4 3292215.3 3267254.1 3593218.5 3473994.7 3394572.3 8237694.9 3226120.2 2717205.4 2719533.6 4207324 3650208.3 4893387.5 3755290.6 2919724.4 1798440.3 3835907.3 2431976.2 2998485.7 4047369.2 1917004 4569751.9 2389820.7 2259066.6 4583678.7 5987423.7 3783427.9 3894207.7 1742616.6 3806635.8 2188966.9 4551167 1679794.1 2076087.5 1079344.6 2424483.2 3178015.7 5359558.4 3054255.4 3890248 2120367.1 3573504.9 2978392.4 3065047.4 2361499.5 3452486.5 4730469.6 143.1067_28.6 C12104;C12297;C16648;C16653;C16654;C19318;C19757 Cycloheptanecarboxylic acid;Cycloheptanoic acid;Cyclohexyl acetate;2-n-Propyl-4-pentenoic acid;4-En-valproic acid;4-Ene-VPA;2-n-Propyl-2-pentenoic acid;2-En-valproic acid;2-Ene-VPA;2-n-Propyl-3-pentenoic acid;3-En-valproic acid;3-Ene-VPA;Allyl isovalerate;(Z)-3-Hexen-1-ol acetate;(3Z)-Hex-3-en-1-yl acetate;cis-3-Hexenyl acetate M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=YYLLIJHXUHJATK-UHFFFAOYSA-N;InChIKey=UMYDNZXEHYSVFY-UHFFFAOYSA-N;InChIKey=ZKNJEOBYOLUGKJ-FNORWQNLSA-N;InChIKey=WTMAHJABDOHPDJ-HYXAFXHYSA-N;InChIKey=HOMAGVUCNZNWBC-UHFFFAOYSA-N;InChIKey=NPFVOOAXDOBMCE-PLNGDYQASA-N 143.1067 28.6 3;3;3;3;3;3;3 143.118_37.8 4616284.5 4035393.8 5224545.8 5218905.8 6788991 5199962.6 5268059.9 4075732.6 6733333.2 4308202.8 8447405.4 6891242.2 5740166.1 4628510.7 7575659.9 2760154 3588772.9 7570980.6 7554206.8 4042865.9 4983566.5 6966347 2384699 4950272.4 3464041.7 4584381.2 5075464.7 6661879.5 8589616 5809910.2 4551750 2795378.8 6661740.6 3990608.2 6248586.8 6091459.6 4529225.6 3851562.9 5785715.6 4819614.6 5746805.3 5787734.5 6176950.1 3437108.1 4442556.5 5294949.8 2895916.2 4548181.1 5298033.4 4727115.2 3457330.4 5488723.3 6972465 6186052.7 3874837.7 4503495.9 4173389.5 3978574.6 4170815.2 5564392.5 8593122.7 4930604.6 4564387.3 4292553.9 9423110.5 4546096.6 5433321.6 3658339.7 4894106.3 5100038.8 4116237.3 5771438 6849231.8 8105933 5508409.3 5905461.1 5551355.3 8826118.6 5461465.5 3461383.4 7060884.7 3400825.2 5062651.9 3879767.7 5153168 4763092.4 5643455.3 3754937.3 4985731 3192716.3 4018762.1 4543745.1 3628818.5 6992309.6 3996982.5 5391345.8 7642203.8 4610531.8 4808319.8 4079354.5 4256038.1 5522239 5675036.5 7038790.8 6256786.4 4865468.9 5761999.8 6740705.8 5751460.5 5027976.7 5635717.8 3739584.8 6139302.9 4470662.5 7057714.5 3604349 5255506.3 5633568.4 4634485.5 3692884.4 3189508.3 6442206.5 2614223.2 4870596 5722637.1 3677325.8 4067822.5 3191262.5 5624883.9 4149201.2 4453738.7 6911057.8 5958702.9 4050312.7 4568699.2 7506501.7 4876446.5 3748798.7 4348678.9 5360784.9 7914387.1 3247448.9 2826090.5 4382158 9470791.8 5714422.1 6499329.7 7664711.5 5425424.4 3827053 5543029.7 3025222 6148348.6 5742940 5695036.8 3751766.3 3141860.7 4812173.8 4433215.1 4981531.8 7780471.4 7900841.1 7772321.6 4662820.9 6776341.7 6061221.2 5463271.1 4307566.1 8018122.9 3101619.8 4730646.7 8118003.8 8246367.6 5487918 3915989.7 5587127.2 7724112.1 5910880.4 5484371.5 4352073.5 6404078.3 4957508.7 3911511 4666876.6 3459513.2 4688311.8 4460712.6 7099992 5521611.1 4423016.1 7585856.1 4585970.4 5950004.6 3109798.2 3976597.3 3685710.6 5596751.4 3814148 4202527.4 4050406.9 5100039.3 4604495.1 3571949.4 3655947.1 4203924.6 4261282.9 6939619.4 4923951.4 8356850.1 9034919.9 6641002.3 6762270.4 5009427 5845654.6 5887331 5147433 8090074.9 6843992.2 2762637.6 3372945.1 5090614 7304548.9 5130018.1 5203604.6 5107081 6421976.3 6120787.7 5260386.2 6355461.9 6915353.7 6447308 5441589.3 2929151.4 6525763.6 2206864 4586372.2 4583309.6 6129925 5857431.2 3609348.3 4240981.8 4370315.4 4767167.5 3853674.6 4463777.1 3385656.5 5411099.3 143.118_37.8 C01845;C05979 Propan-2-ol;2-Propanol;Isopropanol;Isopropyl alcohol;Propane-1-ol;Propanol;1-Propanol;Propan-1-ol;Propyl alcohol;1-Hydroxypropane;Ethylcarbinol;n-Propanol;n-Propyl alcohol;Optal;Osmosol extra;UN 1274 M+2ACN+H;M+2ACN+H Multiple InChIKey=KFZMGEQAYNKOFK-UHFFFAOYSA-N;InChIKey=BDERNNFJNOPAEC-UHFFFAOYSA-N 143.118 37.8 4;4 143.5338_203.8 1520480.2 4103452.7 4094286.2 3759633.1 4857604.5 2094124.5 1835620.1 1869200.7 2090769.1 2085288.1 2129269.4 2489662.9 2409448.6 2333503.2 1700071 2022129.3 2307770 1614022.5 2358295.1 2801537.7 2329710.3 2338826.2 2553970.5 2689242.2 2428962 2618342.5 2492353.6 2947781.5 3289806.1 2846536.2 2197787.9 2017324.3 2238327 2014234.9 2316097.3 2371382.3 2093823.7 2197332.9 1104986.4 1780408.8 3619322.1 1790087.9 2135403.8 4480125.6 3873742.1 5032162.3 4365583 4153586.2 2018986.1 1472200.9 10544636.1 7256929.2 6427260.9 6133575 2536270.9 2190678.9 2242409.1 2706332.4 2529031.3 3727648.2 2538284.9 3645482 4928214.1 2218647 2543092.5 2842374.7 3129707.3 4083256.3 5907844.1 4676319.3 1856309.2 1549205 3114420.1 3129086.9 3840487.7 3956890.8 3092520.1 4960643 2877445.9 3191394.3 4273187.4 5631114.4 5008168 2753022.7 2018367.8 2223499 1715415.4 2279655.1 2684099.5 1269433.3 1911769.2 3160399.7 821843.8 1796852 2432241 2348923.6 1571376.4 1569928.2 1654402.3 3392355.9 3502091.7 1392997.1 1819036.3 1512196.3 2404383.8 1734460.5 3268432.7 2739801.8 2634644.6 3052139.7 3162791.9 2682921.3 2168087.4 2410374.3 5924482.7 3594617.8 3118990.9 2621836.2 1871080.1 1788188 1970749.8 3009234.4 1503215.5 2446487.4 2352445.9 2415715.7 4213913.4 1876649.9 1436683.5 2251102.1 1738913.2 3130403.7 2432102.4 2585559.6 2555114.6 1228941.4 1157357.4 0 1427397.6 6018000.2 1998830.7 1321861.1 2810639.1 1590269.9 1692357 1038381 3254230.3 3102782.7 8767067 5988090.5 6816812 478284 1252678.1 1265316.6 3914746 0 1038539.6 1630421.6 1448713.7 2913972.8 2100574.2 1878466 2379081.1 912892.9 926695.7 2726647.9 3089137.2 3525148.3 1432475.8 2505182.7 3092818.8 2356394.1 2212024.8 3279523.4 691542.9 3320945 5158323.8 2779427.5 1962993.8 4574711 4952780.1 2995814.7 2190263 2964507.6 3024206.7 3061268.4 2796842 2500607.3 7152505.9 3762370.9 3417820 4144122.2 3617178 2730898.1 1797151 3204613.1 2203799.9 1459404.5 2859211.8 5321966.2 2971974 2854332.7 3929569.8 1650843.6 3918616.4 3607776.6 4451789.6 3562538.1 4416431.1 7429773 4449974.7 3229487.1 3476332.2 3976135.7 3562723 4859740.8 2366742.3 1823480.3 3209046.9 2240208 4509136.3 2294024.2 3182251.8 3774463 3944082.8 1811107.7 4487837.8 2640362.7 1563330.9 2628220.8 1005764.3 1124024 1881249.3 1796846.9 0 2221907.7 1181966.4 1634019.4 2279218.2 1852555.9 1361725.1 540176 1707785.3 1038322.9 1045124 2011219.8 2669768.8 143.5338_203.8 - - - - - 143.5338 203.8 4 143.5451_89.4 2418007.2 667913.2 575592 174759.4 1435649.5 389823.9 612859.4 516771.3 665967.7 1656816 557522 587977.5 1288122.2 898307.8 542642.1 427661 725284.1 329616.3 424001.8 438592.5 500560 705293.4 561405.2 2093704.2 229676 0 0 1027545.4 639154.5 0 302747.7 466660.1 459584.3 518060.8 0 0 241578.9 0 0 423297 844658 0 279511.5 926822.4 1042336.1 954588.5 1635051.4 1070765.5 0 0 0 0 0 0 0 1310235.8 440940.1 533179.1 343998.4 577154.1 779974.6 559064.8 738973.4 661092.5 738675.2 617994.4 3392038.7 676718.9 753270.9 614755.3 0 1102249.7 541118.5 1095423.7 0 0 0 638824.3 659660.6 794045.4 862313 821360.7 1158266.2 702102.6 466696.2 442559 509689.2 702389.9 478304.5 461333.3 593526.9 423669.9 0 596384.7 731355.1 690207 647872.1 0 0 0 0 0 0 0 473737.6 764481.2 0 415379.1 0 1253786.5 495368.5 1405217.7 612883.5 499299.3 730379.7 2092083 300395.4 0 0 0 319805.2 0 0 0 0 0 0 772156.3 0 0 523700.2 202064.7 465493.4 0 401501.8 0 0 0 0 920139.2 336207 0 681120.3 499404.7 0 0 0 0 0 0 0 0 0 1650526.8 2615375.6 0 554957.4 0 736848.6 0 0 0 0 466840.6 0 0 371346.4 528224.9 0 0 430225.5 510728.6 598315.5 0 0 0 369118 0 0 557489.7 670630 0 0 790682.9 599228.9 681342.9 0 970823.9 755300.2 1038862.8 0 425616.3 685183.8 0 0 1706413.4 0 0 0 0 0 0 0 0 623304.6 0 368307.7 1227558.9 2025691.1 462133 575673 2181840.4 720083.3 683561.6 646511 702549.3 531029 531470.9 0 0 596995.1 0 0 0 433442.5 0 0 0 0 543590.1 0 0 404269.3 595231 0 470724.8 0 2039696.9 1331975.1 520840.7 0 0 0 0 0 0 0 143.5451_89.4 C11747;C12119 Penicillenic acid;3-Mercapto-N-(5-oxo-4(5H)-oxazolylidene)methyl-valine;Phenazine-16-dicarboxylic acid;Phenazine-16-dicarboxylate M+ACN+2H;M+H+NH4 Multiple NA;NA 143.5451 89.4 4;4 143.5512_99 1320552.5 1131833 1817667.3 1876988.4 1274236.7 390581.9 1920432.5 1349363.3 514514 425426.9 1942448.2 1645186.6 925635.9 874805.7 1757540.3 1022710.3 850421.1 694650.2 753758 865523.4 727464.7 1158201.8 1487643.6 1524684 1075455.3 2373990.2 2887740.4 1631939.5 1167601.6 884125.6 1033287.9 526675.2 448548.7 1728506.9 2110877.8 1198806.8 523918.8 663527.3 1925624.6 584592.3 264028 514304.9 633230.3 958576.8 1774264.1 2628790.2 1499509.4 558478.4 1996393.2 1436022.3 1697775.9 1653962.7 2389090.5 2691641.1 951886.9 585695.9 1180011.9 980386.1 1622942 1530260.5 1008784.3 1465070.3 1684155.6 1548031.1 2195432.7 929914.1 515880 1395675.5 843497.3 1241551.1 0 945447.5 863790 881860.2 3325005.8 2535374.4 1226410.2 2121484.8 916784 888524.5 767593.4 2794336.1 1377957.5 1562367.8 1169470.1 1108238.5 492343.2 1179045.4 726711.9 711655.8 1223859.5 458519.3 0 843585 820159.5 1510272.7 413533.8 1756332.3 1473783.1 1527765.3 1267971.5 3079610.5 2439703.3 1487729.6 892368.5 1524868.7 883224.1 782724.1 651880.2 897270.1 1750687.7 1778231 1405856.7 1284529 815037.6 669919 433914.6 1125720.5 1132515.6 0 1235210.7 879839.3 641190.3 2051517.9 564152.9 705712.9 2233565.4 1257539.3 1263123.8 1392791.1 678035 557185.2 1076599.1 973030.2 0 1378057 1305952.7 0 1124350.4 1292651.2 1430813.4 463546.1 1585391.6 923743.3 628433.8 1990834.2 2628798.4 3018930.6 0 0 2605019.5 0 461497.2 883382.6 1697246.7 764676 0 1471095.6 326350.8 0 0 0 1223722.5 468127.9 622323.6 1619875.7 0 0 1421302.3 1583405.7 1640656 1119805.9 1421741.8 2620155.9 0 838349.4 543706.1 1630948.7 781362.3 954276.4 962308.7 1134277.7 843685.9 866680 938269.8 993684 1994625.7 0 2342772.8 0 814055.5 980365.6 0 717903.2 617561.8 1065350.5 2856965.4 1850499.7 0 1749687.5 1050409.2 1928284 676875 1302723.7 2092364.2 2394553.7 1809500.9 1516496.5 1952546.5 1034980.6 381478.6 1206913.2 224458.3 1680700.1 488170.8 2034024.9 1056198.8 1746551.3 1213687.2 806726.1 765424.2 797762.1 1986410.1 2980387.2 1119373.9 919077.2 1123692.3 1955831.7 1582689.4 745290.6 559761.4 0 841026.8 782210 0 1255920.3 621181.2 2338920 1036507.9 477809.2 815278.2 608833.2 1648103.1 676651.1 989089.1 875373.7 667473.4 143.5512_99 - - - - - 143.5512 99 4 143.9591_90.2 1333200.8 1506915.8 1223272.6 850149.1 1516975.3 769893.2 833391.2 1342247.4 1003102.8 1283534.5 1378080.1 1224715.7 1115376 1799427.9 1414762.7 1743125.3 1148468.8 1119929.1 1094237.3 1210866.8 832113.9 1066866.8 1067578.2 1156907.6 1104778.4 762947.6 271018 640101.7 1048329.1 1057094.6 866725.1 972280 687508.4 1310802.6 1143121.9 917505 1052635.3 963333.6 1067586.8 1067682 935940.5 1072026.6 1021715.5 1107911.5 929773.8 889317.3 946365.8 969282.6 752981.9 568975.5 479180.8 743565.8 673129.5 73196.5 858142.1 653420.8 761607.1 833403 728753.7 1203489.7 750462.4 1194347.2 1249647.7 1097614.1 1068503.3 1356270.1 1135979.2 1024450.2 1297462.4 1179597 1030385.4 1267123.6 1254991.5 1476655.6 367459.2 0 1240881.9 695046.2 814937 916975.5 1054126.7 1148900.9 948127.5 1600425.6 977951.2 1229713.4 1086787.6 1037518.5 950947.4 944411.3 1235331.4 1014900.2 1305623.7 1041098.7 1414161.7 1099878.7 992312.5 563814.2 1190035.1 0 0 440799.1 97389.8 1149973.2 689537.7 1129221.8 1376473.1 1217118 897252.2 868032.2 1368448.1 1227580.2 957781.6 1166808.1 1166377.7 980022.9 1669591.6 1331537.1 975938.5 1068668.8 969292.5 911372.5 1081698.8 622170.9 809379.9 903707.7 1308832.7 1006029 1023407.9 984789.6 894741.1 948018.1 1461223.1 1284869.9 968033.4 919226.5 1011976.4 1301965.1 950867.1 1026398.3 1117678.1 1015126.4 1102962.8 1115948.1 897336.9 1250304.1 0 1106775.4 106417.6 1279301.2 152711.8 571174.5 842077.8 950017.9 977056.4 1472779.8 1223040.2 1126948.4 997498.5 939023.9 912094.5 1394934.8 948887.6 960584.2 880057.7 1050328.5 983637.6 1365857.1 962333.9 951733.9 1295335.7 1438804.3 982854.5 542461.6 755713.9 1026622.8 943307.3 1749728.3 1337408 932057.7 794978.6 959099.9 1197532.6 1338684.7 931816 963663.1 966240.2 1002267.8 791584.1 927869.1 851953.8 932184.5 1681352.7 1015819.5 1112866.2 818447.3 1100828.4 485771.6 587437.2 502143.3 357818.5 426623.3 734381.1 768613.6 973880.1 1050987.3 1142972 1200943.5 904462.2 1381603.2 1309141.8 1012199.9 1376044.4 980174.1 1198913.8 911638.3 1193999.9 983179.3 929047.3 1169173.7 1639292 1139393.5 401684.4 0 676522.1 831526.4 844021 933083.6 968539.6 936815.4 1123820.4 994716.5 904349.7 1109701.9 1951617.8 1251811.1 1094114.5 1247701.2 879945 912165.6 943114.2 809709.4 849408.3 1151166.6 939080.5 959506 830247.4 143.9591_90.2 - - - - - 143.9591 90.2 4 143.981_289.3 909801 1648084.7 593926 995266.1 1894023.4 4282482.8 2901842.9 2579423.7 4016201.1 2145078.3 3206449.8 2093785.8 2644335.1 1826438.8 3160533.4 2338765.2 2891837.3 1485264.8 1349692.6 4039289.1 2435821 2933873.8 1778378.4 2113198.9 2744701.8 822752.8 653393.8 2173745.1 2130795.9 1836082.4 2567442.2 2629564.2 1653113.1 2019940.9 3412474.3 2569575.5 2325730.3 2175859.1 2020038.5 1888949.9 2940019.3 2589408.1 2355965 1792646.7 2612971.8 2417117.3 2507358.2 2376778 887140.9 1843198.5 768624.4 453487.8 1128283.9 801985.2 1394568.8 2444955 2330753.7 2399286.6 2283649.6 3849097.2 1810699.6 2227186.8 3404784.2 2556947.6 2913741.8 3274803 2205718.8 4091022.2 2487491.5 2323910.4 3048604.4 2345227 2368148.2 2798800.2 2632716.6 1050532.9 1342105.5 1686370.5 2455188.7 2288247.9 1575574.8 1756412.2 1982177.5 2464020 2374012.4 3186499.4 2508526.1 2444467.8 963362.9 2364154.3 2646166.4 2838374.6 2788960 2512944.1 2278665.8 2456485.8 2797059.4 662313.5 300135.7 521746.9 253130.9 626543.2 775216.8 2766943.1 2054288.5 2192349.4 1235613.3 2361710.4 2431654 2888172.8 3602177 3184239.1 4470068.2 2955245.6 2359655.7 2375961.7 2413766.7 2220232.7 2530577.2 2328041.1 2272168.4 2609338.2 3569802.7 679461 2764765.9 2933728.3 2217406.7 2609521.4 1977831.3 1913993.6 2031998.2 2425219.4 2362262.9 3301549.8 2282795.7 2547559.3 2845667.7 1644870.9 3447006.5 2049563.4 2527837.5 2168089.5 2232377.7 1336137.5 1420710.8 2778943.8 1898472.3 1380983.7 442074.1 327890.5 1433676.2 1637917.3 1990155.9 2345960.5 3297150.6 2014083 3005979.8 2337344.8 3262329.9 2956921.4 2355542.1 2067718.5 1774985.9 1857784.6 2679979.9 3353515.5 1673137.9 2596542 2180817.2 2472572.8 2214519.6 2449709.8 1491351.9 204667 1399417 2297490.5 2323952.7 3665477 2666638.1 2524954.1 2626819.3 2551281.4 2838212.6 2326250.3 3134928 2205489.2 2082251 2298494.6 3194364.4 2442401.4 1593992 2082197.8 2033288 1941181.3 3218686.9 3925368.9 758093.5 1804542.6 48378.7 1538476.4 835410.1 321388.5 1974822 2873807.1 2844666 2467840.9 3276699.5 2772106.3 1901760.6 2714766.9 2646611.9 1506889.4 4088577.6 3507644.4 2969920.4 2985346.1 2881065.8 3085510.5 1098659.4 2887714 2036241 2770213.3 668545.6 39626 2368340 1912410.8 2365096 2384907.1 2557610.5 2698515.4 2860185.9 2645273.1 2479187.7 1636501.4 2297793.3 2578853.1 1876662.5 2623728.4 2488271.7 2290358.9 2418397.2 2357863 2762646.1 1471766.6 1328538.1 612866.6 1729288.7 143.981_289.3 C19071 Disul M+2H Multiple NA 143.981 289.3 4 143.981_93.1 1605637.2 2905755.3 2446922.8 2419318.5 3576280.8 4130250.3 4115966.4 4419370.6 3296126.1 2531007.5 4003384.7 3596214.6 3425782.8 2472601.6 2717919.8 3482469.5 4068959.5 3314547.3 3807583.7 3316975.7 2790422.6 3111675.7 3370755.3 2837006.6 3178214.4 2030447.4 733017.5 2139907.6 3109623.4 2359853.7 3195439.1 2318817.2 3217646.2 3712518.7 2302017.9 3242660.6 2875917.5 3444541.6 4043358.2 2639171.3 3344265 4222750.6 2631548.9 3100522.2 2350401.1 2923979.5 3277525.9 3444423.6 1927594.3 1120723.1 187091.6 1034607.3 1174191.4 2472857 2093013.1 2401556.3 2789331.6 2420483.6 3066063.7 3900792.6 3669102.9 2865395.2 3191677.8 2903711.9 2480799.3 4464323.1 3372284.4 3623870.3 4410186.8 2464956.5 3252893.4 3778917.8 3409642.2 2574125.4 1668613.6 1242771.1 2183940.9 2653613.9 2357169.3 3135041.5 4223888.9 3732383 3309401.3 3777857.9 2533799.8 2773450.5 2978410.2 2920170.6 3152672.1 2722045 2605222.1 3629817.9 3818925.2 3208781.9 3004563.9 3919088.2 2791506.8 2267644.1 1194419.4 467557.3 842189.1 831269.6 1366907.6 1793770 2189105.8 2859513.9 3561014.1 2620070.8 3139363 3945722.6 2803401.7 3328718.8 3224969 3154999.4 3446037 3731586.1 3567797 2643588.9 3145218.2 3137486.6 2870753.1 2743246.1 3908276.4 2002478.5 3108882.4 2654807.1 2356088.6 4504282.5 3658338.7 3095321.8 3567255.1 2960937.3 3337419.9 2696976.8 3106383.9 2855497 3529969.6 2700290.7 3906432.9 3958373.2 3128072.1 3366506.4 3430554.6 4197872.6 3059064.7 2564603.6 1053849.6 1152177.8 614612.9 422551.4 432336.4 2767139.5 1795432.7 3287742.3 1619784.9 4804663.6 4216735.6 3598670.3 3726880.7 3020405.3 3493599.7 3697894.8 2614725.8 3834903.3 2994035.9 3994349.4 3462997.9 3935292.9 2563308 3035949.3 2792723.7 3437043.4 3142907.6 1643739.4 3214926.4 3350537.2 2556185.2 3564369 3175819.1 3045958 2938312.6 3674606 3081753.3 3397374.7 2959995.6 3273314.1 3453712.2 3369697 3521923.5 2790415.6 2684618.7 3389955.7 2434148.9 2633705.1 2515638 3174939.2 1289904.2 1751925.5 1473097 1214515.5 1224605.3 1100657.8 2779414.7 2890974.5 4093431.8 3873827.5 2183668.4 3389869.3 2309978.8 2841370.1 2279391.1 2382553.6 5526747.6 2412678.4 2958472.8 2842095.8 3355224.5 3481762.4 3085832.9 3245973.1 3528548.1 3674482.7 2004666.4 366722.6 1671685.6 2586818.5 3098955.4 2610455.5 3954407.4 3529494.1 2890332.5 2955380.7 3131629.8 3281440.2 2705944.3 3472227.6 3174216.8 2965644.2 2485522.3 2616131.3 3147624 3750864 3336473.2 2149398 2675814.9 2480996.6 2689350 143.981_93.1 C19071 Disul M+2H Multiple NA 143.981 93.1 4 143.9882_74.8 10211952.9 20764437 6186466.7 5896705.8 8052548.5 5526461.3 4525739.7 2774457.1 7197735.2 7728170.2 5941953.4 4697711 9295471.3 6372696.6 6081126.3 4946280.8 4213115.1 9900925 6415890.3 6356106.2 9282498.4 9560589.1 7973278.9 9024154.7 11061894.9 9206549 9089141.8 9499245.4 6879726.7 10704576.6 5084251.3 5941551.6 3000308.1 6294846.3 5888884.4 3179246.8 8178608.9 7110287.3 7627067.4 7872231.7 5179138.9 3815171.9 5416276.7 6449691.5 6681123.6 6472819 6670083.3 6123968.1 5572688.4 5569175.2 21050886.2 20086301.7 8708886.4 10692748.9 9053997.8 10627370.5 11097859.9 10181460.9 9309576.8 6304803.4 13306183.1 9923184.9 10720447.1 6329406.4 7599936.7 7568849.6 3643567.7 7430298.3 5923948.1 4024140.5 6329448.9 7063253.4 7537184.2 2868195.6 6787446.4 11826331.9 4691961.4 7625711.9 5373763.5 5044283 7210410.4 5718716 7998303.7 9415705.3 7306094.9 3090803.7 4767110.8 5151194.8 6835251.5 3655454.1 3280905.7 6188778.3 5232951.3 3504892.1 3235388.7 2740695.8 3946638.8 4938036.6 5172406.6 13975611.9 16846266.8 6799455.6 6682768.1 5319095.2 7615268.5 6359800.5 5875778.1 7884921.4 4712487.2 6782615.1 8524081.7 5612022.2 6451124.5 6925688.5 3899931.2 6084458.8 4743853.8 5788031.6 6403793.5 4068592.4 7689697.5 5874131.7 3844952.9 7200039.4 5201630.6 5221793.3 5682731.4 6490073 3841287.5 6692566 7185994.8 9133602.1 6829889.6 7077824.3 8676424 7942874.8 6232888.3 0 4394147.2 5306063.5 6874114.8 4908790.9 8158937.5 6096767.7 6646265.1 5175343.6 5886946.5 7902393.2 25978904.8 20557479.5 6372879.3 3234551.7 6339499.1 5805457.6 3220213.7 2924299.8 4111557.8 3270810.4 3366333.5 6761964.6 7066428.4 7654383.4 4268311 4827552.4 10989564.1 12325078 6417405.4 5916710.9 5934970.9 10596609.1 5813948.3 6599698.6 7773128.5 12231357.3 7160117.7 8551632.2 6877310.9 8993697.2 9573782 15653127.8 7633000.1 6845875.6 6355939.9 7184630.2 8359433.1 5795614.9 7906976 4937625.1 5864441.7 3647014.7 5497426.6 3399378.4 7410570.2 6222357.9 5663524.3 6310581.9 3831805.4 5698967.9 10545499.9 14545623.6 6471938.2 6432934.5 5612137.6 5192195.9 6013016.4 10885293.1 7803866.5 10508507.1 11399873 5010214 6161848.5 7061013.8 12123302.1 3414439 11451713.2 8207416.4 5299910.9 6073389.2 3360042.6 3502087.8 7860217.3 6812727.8 9376555 8415068 6928572.2 9714379.4 10772423.2 8172414.1 5382694 8054588.8 5720406 15463550.1 5677306.7 4658932.8 0 2520459.7 4039684 5194766 2425167.1 4839180.4 3961864.7 2269355.8 4517328.2 4555875.2 4620642.4 12943123.1 2417951.8 143.9882_74.8 - - - - - 143.9882 74.8 4 143.9969_113.4 31777518.7 189235101 187541757.1 208858211.1 125535831.7 111155642 123665959 130853940.5 118910897.2 112526300.5 119256299.9 109956411.8 118772506.4 114016057.6 102292575.8 102045959.2 96901735.7 108443047 104396734.7 107102193.4 111676177.6 99018961.6 94030460.7 102780593.2 98566374.7 215010641.8 201217498.1 105579488.9 94922009.3 97638693.1 106344849 87154956.9 119741570 92920049.8 103876018 119733193.7 103042839.2 117579679.2 121654867.2 77245907.3 73900987.7 78364181.8 94801473.9 79685524.1 97568221 90653214.1 103802542.9 102991716.3 161523612.2 162343117.2 236357414.8 232209272.7 186150632.4 261652969.7 97793976.3 99118866.6 103662862.9 100508577.1 98814391.1 96654025.7 93174207.8 97741094.5 97777837.6 106594772.1 89894449.6 100577010.5 95918399.5 100602387.8 96619326.6 99503313.4 91047724.3 106987731.4 105207506.4 95058331.7 191535508 213780134.1 99721088.7 96306843.8 97193133.6 102981390.6 105343051 98135653.9 107437912.1 108039972.1 101138143.3 105222982.1 102710482.2 102058466.2 104259766 106397804.8 107762403.8 108684126 103348624.1 101938066.8 107296506.5 106969438.2 106411359.6 177325982.6 172056183.4 215493049.5 241516254.4 176668680.6 190798605.3 108583961.7 106398316.9 110787772.3 104258340.3 105067385.4 105346772.2 107472558.9 107239418.6 109499767.8 114047091.7 106558325.8 99775425.9 100535153.9 106444366.7 105543786.4 111584231.2 101119423 103015310.3 109325539.6 100654668 186123381.4 111123180 107908979 102767097.1 105827441.8 111423911.8 102618400.5 105993605.1 107584172.4 105654324.4 102603999.6 102867270.1 104549624.9 104550844 114996740.2 104242177.7 105303468.7 104034889.5 104056219.5 108601806.3 98910143.9 105046631 104141559.1 184580394.1 183531573.2 306358744.1 221558130.5 242033307 135241649.2 107321654.1 110077298.8 100143622.9 104797529.8 103887726.8 106807133.3 109807247.2 107314100.1 112531117.7 109699274.6 105157182.1 99216907.7 103610316.3 107996909.6 93199517.6 109934419.8 107938934 96531099.2 106867057.4 92751379 90563633.9 244036366.3 117471516.4 107494201.6 107756683.9 108432827.5 94978194.9 98296976.6 111588581.1 100385485.1 109773636 96922370.2 104354326.1 104492233.2 99584621.2 91882610.6 107154390.4 101625357.1 102187527.9 90130803.2 97713161.4 98332140.4 100608112.5 104646247.4 160828476.4 127560278 238241634.7 241052998.8 189824382.8 175953950.9 112352772.3 83974006.5 87013801.4 98676469.4 91734073.7 91908774.6 85377936.4 82998071.9 90901260.9 99323910.8 71516442.4 92557733.6 107762005.6 99433802.8 103135229.9 103208692.5 93037323.1 109018788.5 105624733.4 116574976.2 236352267.7 221113726.6 114747653.6 105608261.2 92077924.6 102945162.1 94747672.2 103228231 99730818.4 106165271.9 102819614.9 113381011.8 108310178.6 108763260.1 110666852.9 111947361.6 112900431.8 102804026.1 99751176.8 99045436.8 120758862.3 160625755.6 152494469.3 177986056.5 109107567.4 143.9969_113.4 C08372 Dimethyl trisulfide;DMTS M+NH4 Multiple InChIKey=YWHLKYXPLRWGSE-UHFFFAOYSA-N 143.9969 113.4 4 143.9969_297.5 39828150.1 54709323.4 53356188 55865809.4 43845368 45240619.3 38269291.7 44611700.1 44026621.4 49526004.5 44676504.6 43709054.1 43792114.3 43239643.5 38653806.9 38850479.5 50209766.4 48894349.5 39071838.6 39193116.7 34241966.4 44077032.5 38419099.3 44662615.4 38850750.7 56637642.8 56908566.6 38566442.9 43805464.6 38933203.8 40462598.3 50303520.1 46689729.7 30660237.4 38817526.6 40404669.4 46439286.5 46573660.1 39775199.1 42890272.6 48832319.6 38551356.6 38752965.9 49662781.3 45690986.1 50025490.2 45439715.3 45002787.1 56073923.1 54000912 51170249.4 44309351.7 41374142.8 37826630.2 44825684 36278153.7 47969460.4 48736907 45488179.5 43096842.1 45305677.8 43960553.1 29781646.2 36917211.7 44346407.6 43987976.6 43329807.8 47204320.3 45119251.8 48688727.6 47572281.6 49195434.9 48885529.7 44969958.3 41980929 42303719.7 48670198.6 47253126.9 51384886.3 45552565.8 49083959.1 44286936.3 43143066 48345883 53270665.2 47115304.4 52206511 50861652.9 47536150.1 53100126.6 48914944.1 54770546 52576119.8 51368466.8 53580935.6 51548058.5 51148033.4 30037869.4 44997302.3 31126906.3 31677054 40038287.6 31341542.9 44261112.6 43727538.8 33050675.4 44195325.8 45579208.5 45719484.7 46120131.5 45252882.6 45193585.9 46904699.7 46704711.8 37263193.5 49054214.4 47810510.4 51003596.5 48555654.1 50985775.6 48257629.7 45878692.4 49255167.4 35069622.6 50304575.9 49210235 50758922.6 56152138.9 55166356.7 52410098.8 52876060.2 55624351.1 53104656.5 51811642.9 52874515.3 51441643.8 50585335.2 45678366.9 49511316.7 50346696.5 48908706.1 51692147.8 48445938 50588389.5 49676431.9 46255419.2 39854282.2 41555287.2 40476993.1 47846332.2 45084515.4 55746395.6 51222939.4 53219372.1 48060880.1 51563636.1 49571143.5 50481073.3 52556811 48807346.4 49564769.2 49696075.2 49546724.1 51781456.2 48882699.6 44936869.1 48179059.3 50892949.3 48917922.9 48203181.2 46964764.6 47673661.6 46481872.8 25718721 52769297.6 50874273.6 34567443.5 47419984.2 47973428.6 43492203.4 46073240.4 45166422.3 45195660.5 45415030.6 44288190.3 44044802.7 43158378.4 42462339.4 42067454.5 44096303.9 35254332.5 42157739.4 41940295.7 42727062.7 41410810.1 43098282 39064325.4 41655275.8 24499833 41923878.9 41550568.3 31399985.6 46450877.5 42658029.9 46251099 44113338.4 44766240.8 42492900.5 46822250.5 46880409.3 46921597.5 37092879.9 44879120 45211175.2 45464357.7 46797578.4 47677589.8 45634536.7 26900832.5 45504949.2 45771575.5 43646297.1 40357805.3 40084956.3 43431422.1 45303526.9 42778492.6 46378959.9 46273841.9 45588584.4 44656684.7 47785593.1 45323809.1 29166319.5 52365317.3 58580395.7 52496541 48465049.5 50450764.6 49302283.6 53005068.2 51034153.1 49199616.2 45328914.1 45973854.1 37270240.7 55062392.2 143.9969_297.5 C08372 Dimethyl trisulfide;DMTS M+NH4 Multiple InChIKey=YWHLKYXPLRWGSE-UHFFFAOYSA-N 143.9969 297.5 4 144.0044_98.6 1213318.7 4035627.3 3425123.5 3672229.1 1698990.6 1871960.8 1467811.8 749980.9 1413134.7 1270216.1 1171059 1084183.8 801021.5 1397773.2 1620561.2 1385082.4 2373349.7 2047214.7 1328440.3 1566938.1 1270202.2 1504693.9 1720427.1 1976493.2 2269088.9 4240608.6 4354648.2 978514.9 1862483.3 2091195.7 1351939.1 1877764.9 1578266.3 1554606 2748409.9 1518319.1 1753324.2 1717497.5 1755007.4 1504964.9 2236843.7 2554109 2328633.9 1790710.7 1469034.1 2159409.7 2101703.2 1809387.6 2842612 2800984.8 5007421.5 6543671.5 3912493.6 3841134.6 1318472.6 1606476.3 1459724.1 1617063.3 1826287.3 1374867.1 1971734.2 1716174.3 1948401.2 1456452.1 2253339.2 1951347.2 1853424.4 1492586.4 1710911.7 1887517.7 1252437.3 1325289.3 1439398.6 1608734.7 4383654.3 4126342.5 1607999 1827687.4 1631112.6 1694716.6 1491370.9 2151413.5 2558712.1 1783616.1 1713757.9 1521088.7 1463223 1659245.8 1723214.6 1565335.5 2105190.5 1458639.6 1003394.8 1878973.9 1828054.3 1703716 1396117.5 2955533.2 3038616 3724356.3 4326778.7 3262038.9 3763343.5 1699870.4 1447626 1097622.5 1402434.6 1153579.6 2240228 2098124.4 2197992.2 1923426.9 1660252 1812411.2 2244047.3 1446128.1 1414702 1399653.6 1389208.5 1466436.5 2008425 1972428.5 2100784 3442474.2 1863202.3 1713369.9 3581774.3 1618562 1475887.2 1500880.1 1201263 1414363.2 1700923.1 1794238.7 1150101.4 1520411.9 1581559 0 1668136.6 1861158.4 1971165.3 1536282 1893562.2 1410756.4 1968510.7 2638857.4 5479720 5050347 3955769.2 4014928.5 5927743 816427.2 1879572 1098224 1913857.6 0 1484543.7 1687277.6 1212985.9 1877852.1 2103422.3 2049910.5 1568531.2 1267184.3 1922049.7 3163811.6 1365853.4 1263363.8 2047531.5 2093532.6 1410976.2 2222713.1 1469574.8 4129171.2 1209657.3 1524386.6 1941730.3 1640823.1 1641171.7 2280168.8 2044836.4 1592758.5 1427018.1 1728387.2 1639389 1269281.7 1731847.4 1229335.4 2125654.1 1939699.6 1847474.1 1689773.7 1520261.6 1708497.7 1893655.1 2055065.9 4677770 3848309.3 3308005.8 4978228.2 3655296 4467098.5 1706763.6 3354994.7 1954218.1 2110543.7 2365115.6 1704370 1851477.3 1648320.2 1830831.7 2403258.9 993919.9 1965206.2 1669518.5 2384067.5 1667211.7 1852315.2 1322417.7 1332763.1 1934371.7 2101929.1 4903634.2 4183673.2 1793422.7 1865246.4 2595573.8 1411575.6 1445689.1 1705911.4 1619442.5 932356.1 1169000.5 1572473.7 0 1043171.2 1645407.3 2089884.1 1248800.8 1595198.5 1145666.3 1755126.6 1364118.6 1753031.8 2165701.5 2284711.7 1373721.1 144.0044_98.6 C14688 Bis(2-chloroethyl)ether;22-Dichlorethyl ether;15-Dichloro-3-oxapentane M_[+2] Unique NA 144.0044 98.6 2 144.007_99.2 0 2043314 686476.7 1667794.2 44524.2 2627678.1 536070.2 0 0 0 3109885 1612538.1 0 3493727.3 769827.8 236166.9 227965.5 351950.4 2069333.3 58923.6 692148.7 224512.7 1285974.3 1406926.2 0 1107228.3 1948374.7 0 324790.8 594251.6 1082649.8 317116.5 1476056.4 176031.7 542596.3 116298.3 78855.2 232944.5 379375.2 176606.2 331268 933677.5 254697.6 536182.1 1043410.6 1202088.9 1999342.2 440673.9 1971896.2 0 2371035.7 4052259.6 1609070.1 3739248.7 1719379.6 547054 636038.8 605687.7 495084 255915.3 988097.3 585442.4 1018698.3 436692.5 1109491.7 544369.8 675578.6 124456.6 479690.2 541712.4 323232.8 442976.7 328390.1 484938.9 3792715.2 2753891.6 922903.7 784882.2 703751.2 474295.1 462520.1 801539.1 1017681.6 1043566 483991.4 0 383865.2 759088.1 570616.3 302753.2 702887.3 307522.7 154547.1 280751.2 1081922.3 489895.1 0 1497402.4 1520084.3 2113386.8 1303270.5 1301033 1162900 753345 666589.8 833931.4 748780.3 687599.2 747116.6 764347.9 1122106.8 801786.8 788341.1 715473.8 946835 759896.8 780370.3 733266.1 0 701545.7 764209.8 801925.6 825867.4 1106102.4 743217.1 729807.7 928143.2 752806.2 877277.5 784001 653420.6 697507 695781.3 844797.2 685746.4 746908.5 806047.3 0 790250.1 762635.1 832821.3 740081.6 2287943 738666.9 816317.7 925519.2 1803901.3 1083263.9 8151922.5 1377806.1 3539201.1 3150894.8 0 956569.2 786386.6 0 0 406432.2 1027578.1 654639.5 829075.4 0 511673.2 177062.8 531152 663047.2 164461.4 251974.2 458656.6 273725.8 1506869.7 778254.3 16239.7 2991045 438638.4 290468.2 1220770.8 1993236.4 603534.5 552511.8 647735.6 2917815.9 286543.8 676027.2 364670.3 863658.8 501337.7 164005.2 733047.8 290898.5 638836.9 550668.1 2184568.9 619212.1 294631.5 2201823.6 1795817.2 827402.4 1860835.2 2670902.2 3208385.2 1073201 676695.7 597645.2 869561.8 974071.7 558470.9 368409.3 0 0 459071.7 823558.8 2712560.3 602748.7 1410700.9 780517.4 1424574.6 561703.6 319206 1617331.4 454114.1 854625.1 2103165.9 1622624.5 756240.6 1402884.6 0 826079.8 1301250.9 1411128 102672.6 2629336.9 240369.3 255580.1 0 122728.6 579980.6 774352.7 651088.6 203048.6 29488.9 0 397847.5 1542445.9 875107.3 1324376.1 471098.1 144.007_99.2 - - - - - 144.007 99.2 4 144.009_62.5 0 0 0 0 1436490.5 0 0 6072176.6 0 0 0 9300957.2 1484932.4 0 0 1664318.2 0 1600269.4 0 1176306.3 0 0 0 0 0 0 0 0 1773200.8 0 3740587.4 4043326.4 0 0 3911616 0 0 6336589.6 0 1593484 0 0 0 5107527.1 0 0 4757493 2725864.5 0 0 0 0 0 0 8585231.7 9808137 0 5593238.7 7111629.8 557494 892013.4 0 1056576 4360789.6 661052.4 1316126.7 0 1170555.4 2866841 1175703.8 0 1983382.5 2202562.2 4203230 0 0 4302420.5 4499084.8 1428291 2530872.2 0 1193305.5 2107297 0 4262872.6 4937798.9 4613628.3 5264929.6 1158906.9 2508036.5 3972799 0 0 0 3029221.5 1453610.7 4322891.4 0 0 0 0 0 0 9093 6425296.7 1940400.7 1808098.3 2148687.5 4828389.2 1624174.9 4953365.3 3022360.9 2018912 2930850.3 0 2070599.1 0 0 5215662.6 2531162.9 3464631.7 0 1972891.4 0 2669393.3 2826868.7 0 876724.3 0 865334.1 2523311.1 0 662114.8 113057.8 3860423.2 0 105759.5 0 8058258.3 2312733.7 710754.3 3935070.5 3724295.5 6904100.5 6390823.8 4190208.1 0 0 0 0 0 0 0 0 0 0 0 646087.2 0 0 3116681.2 644955.3 0 0 0 0 1527397.4 5025465.7 0 0 5333974.9 0 472092.2 0 0 0 0 3616078.3 1770487.9 6725487.6 0 0 0 5161286.5 885652 391943.9 3715508.6 0 0 3426471.9 4559038 0 0 2688697.5 1214543 0 0 0 0 0 0 0 4515387.1 3771172.7 1303536.8 5484336.9 4138359.5 977438.6 3641671.4 0 2863072 2946969.6 6054873.3 1064313.3 0 2857575.1 1127768.2 2718820.9 1011763 0 999437.5 6575276.9 0 0 212619.5 750898.8 0 6006417.1 0 2659994.3 1100390.9 1612035.1 3755523.9 0 0 3337988.4 3667609.6 1714437.5 0 9076264 0 2685671.7 1818614.7 0 0 0 0 144.009_62.5 C19359 Chloramine 2M+ACN+H Unique NA 144.009 62.5 4 144.0373_232.7 0 0 0 0 0 0 0 0 0 0 0 0 0 1207883.9 0 0 0 0 472403.8 382533.4 745579.7 405055.1 708105.9 332818.3 0 0 0 0 737854.2 970179.9 880171.4 798027.1 591035.1 757143.3 497495.7 702431.4 608818.1 910858.7 603003.6 1236083.3 858942.5 672849.9 667121.7 470551.7 512925.1 671586 361036.1 965927.9 0 0 972202.7 0 1163848 554516.3 408408.9 361679.7 739808.7 1188284.9 675496.9 988239 650429.3 624353.6 495152 1334419.3 794768.4 633313.7 762914.2 674460.6 688312.3 450815 798767.3 726558.2 571932.6 546593.6 0 0 850629.5 404013.1 520895.7 492053.3 759360 765294.9 1420365.5 727973.7 606278.1 1146024.1 735852.8 841809.5 955899.4 728982.8 536314.2 486040.8 920383.5 689207.2 822928.2 835268.5 448943.3 863592.5 625279 914433 1198783.5 699125.2 1233677.7 700153 845807 476274.3 636131.9 1026076.3 875756 491405.6 648680.4 591926.2 643708 830263.7 617249.9 796066.5 926001.9 908403 535070.5 918389.5 978807.2 543726.2 710501.5 736042.2 666198.3 923893.2 639015.4 976296.8 1105239.2 936357.5 1068836.9 812081.4 952585.2 661245.2 523107.8 368753.6 595002 284093.8 640666.9 309598.6 685967.5 660126.2 383704 622118.2 590698.8 914767.7 920083.6 1498679.2 516833.1 631129.3 926608.2 806444.8 1042174.4 1047997.1 687297.2 630571.1 820814.6 953017.3 551274.1 463682.5 1022278 514780.9 925229.8 934338.3 286677.5 377600.5 420753.2 466151.7 499274.4 987148.4 367427.8 1211086.6 761935 0 968290.3 965626.3 811261.9 682764.9 391672 559817.7 551188.1 495424.8 650138.8 604365.6 672862 559965.8 943563.4 775839.1 786040.1 983883.5 1106091.2 534615.2 482218.1 1390401.8 1007512.2 822598.6 831159.8 720769.2 593697.1 773306.6 1170768.4 978230.7 972989.4 1274734 1041583.9 901207.2 1057650.9 888005.6 678491.7 694883.5 1101405.4 623088.8 401758.4 474430.5 522557.5 584097 592660.6 395127.2 614697.2 723803.8 737512.5 770607.3 918223.9 351556.7 696123.7 721558.6 806830.5 820894.7 603107.9 1455517 742035.5 575737.2 651342.1 1219214.2 803385.6 601076.7 903734.3 679141.9 468990 736501.3 612941 513126.6 590625.9 1019520.7 753540.8 1027922.3 673489 144.0373_232.7 C13546;C15439;C19007 Olprinone hydrochloride;E 1020;2-Methacryloyloxyethyl phenyl phosphate;Phenyl-P;Mephosfolan M+2H;M+2H;M+H+NH4 Multiple NA;NA;NA 144.0373 232.7 4;4;4 144.0374_18.3 0 0 0 0 0 0 0 0 0 0 0 0 0 698021.4 0 0 0 0 131854.3 111621.9 183693 112900.2 115008.7 126264.8 0 0 0 0 115413.6 403262 138629.1 168497.4 133211.6 149405.3 130294.5 167470.9 0 123689.6 121795.1 134521.1 144812.3 125435.5 142914.7 138157.6 135001.9 133660.7 142309.7 141860.7 0 0 0 0 172998.8 99660.9 263283.7 178763.2 143928.6 88506.7 136407.4 123022.6 0 199118.9 120771.1 92821.8 94399.3 727022.2 81381.9 249914.6 113209.2 33391 125872.5 86913.3 232474.8 151885.7 69307.2 0 170874.1 160266.8 259989.9 147292.5 219120.9 105947.7 93530.1 109370.8 82315.7 88875.8 158764.1 160379.3 278411.7 155231.5 196739.1 150690.7 168590.3 205314.5 78041.5 94309.1 250630.2 157245.8 121648.6 128098.1 112294.9 37700 153742.3 207377.4 144043.6 137772.1 130543.5 258646.6 90544.8 162448.3 179252.5 174056.9 129035.7 159982 130128.3 280384.6 212510.9 106447.1 120371.9 168156.5 64605.8 207406.6 101308.5 208027.6 164532 193496.1 17886.6 97670.1 228963.8 223494.7 129874.9 137740.4 221983.2 191136.4 142562.5 149106.1 229776.4 614131.1 140726.8 197934.4 130974.8 227244.8 86248.6 122049.4 107060.5 51751.4 122821.9 176025.8 86664.1 179207.5 338831.4 203290.7 256172.4 154884.1 210547.5 281138.8 314180.5 189375.1 117874.5 63523.3 258029.3 85342 119700.6 148267 38388.2 300581.5 166565.4 101971.6 223299.4 137170.6 19908.5 169120.2 331657.8 285059.3 270548.3 60440.5 88898.5 75161 83664.5 149613.3 79614.2 220812.8 195788.9 10142.4 97356.5 192209.6 75407.3 95754.6 204766.1 0 213351.9 84261.4 248103.2 167873.6 247065.4 281866.9 129477.4 217216.2 94728.1 227576.2 9930.7 12404.9 82099.9 44810.7 224316.4 185892.1 165677.3 165972.2 221360.6 275741 154471.8 233750 198399.6 272912.4 56002.8 219981.5 118003.8 217726.1 155015.6 261212.1 96150.7 119149.4 141379.9 165062.9 54428.1 230535.6 210713.6 299068.9 325062.5 296427.6 145418.4 208446.2 324643.9 241536.2 35925 82803.7 208590.9 159041.5 73945.3 142625.5 203914.3 167259 249309.8 248901 62716.8 40150.1 52265.6 144.0374_18.3 C13546;C15439;C19007 Olprinone hydrochloride;E 1020;2-Methacryloyloxyethyl phenyl phosphate;Phenyl-P;Mephosfolan M+2H;M+2H;M+H+NH4 Multiple NA;NA;NA 144.0374 18.3 4;4;4 144.049_98.6 0 0 2294801.1 2046135.5 1292387 691938.4 1725792.3 1137436.2 733613.8 961273.9 1798443.8 1267322.2 628257.7 799224.3 1380472.7 515010.5 0 736017.2 773339.7 712489.8 757870.2 1057880.3 1262728.3 1319567.5 0 2437852.9 2975103.9 1459189.2 1181418.4 667291 0 0 753373 1287687.7 1459759.8 1084235.5 1312720.4 964593.5 1782546.6 396622.5 1024832.6 409507.2 685486.1 1240622.9 1538849.1 2124620.5 918081.7 717617.1 1781028.2 1490856.1 2351257 1653961.6 2936307 2697059.7 780726.7 826917.7 917972.3 952255.9 1296642.2 1401874.3 1210599.4 1489403.8 1487425.1 1753151.7 2149319.2 918204.9 904616.4 1393184.2 833890.6 1117088.7 536357.9 710017.3 720500.9 892188 2689520.6 2713837.6 1092121.2 1937174.4 963095.2 1056789.7 1085929.5 2276287.3 1417495.7 1611541.2 1110294.8 984139.7 617893.7 1203371.2 683369.1 627699 1293126.4 610538.3 408897.6 732437.8 972149.7 1808713.5 660941.1 1802003.4 1765271.4 1292099.4 2212738.5 2412676 2034594.9 1319325.3 664178.1 1154680.4 872985.3 0 661688 1037926.8 1661078.3 1726172.1 1141721.9 1018330.4 1080601.1 772679.2 691425.3 733915.5 1034965.3 544597.1 1111766.3 941082.3 620050.9 1782449.2 713492.8 709564 1759633.6 1115481.7 1585030.9 1351445.6 1073135.5 0 655631.1 988354.2 0 985292 1721306.1 0 1147077.9 1340835.8 1047468.3 729761.2 1274730.1 922681.4 875640.2 2155142 3072912.8 2946475.7 0 0 4192197.1 0 895849.3 1071161.7 1242638.9 0 590326.1 2139025.3 1045968.5 911097.4 765237.4 0 936122.6 924537.4 0 892173 1920940.3 864876.8 1277277.8 1206863.1 1364329.9 1099389.7 805652.5 2895687.5 0 1008837.8 803859.7 1294195.9 993956.6 1203344 1089038.4 1299499.3 1011178.3 956514.2 1266676.7 0 1949909.6 812847.4 1741866.8 743062.9 1033889.2 1151386.1 1221474.1 943100.6 0 1059370.8 1818919.8 1466723.3 1315014.4 0 1908763 1898845.7 706344.6 1926565.7 1112453.7 1781682.6 1531318 1340848 1719182.2 738374.7 1224491 1000397.3 0 1275343.7 949642.8 2535553.5 1104903.6 1534301.7 1299502 1147554.1 1150377.8 1055942.8 3078088.7 2860852 1187360 1084127.1 1176334.1 1034042.6 1286243.4 922616.3 608773.9 745719.1 1057108.1 855209.1 0 477787.5 797172.5 1911889.6 696946.2 641671.2 682531.9 629812.2 923779.8 1177135 1109891.9 0 635863.7 144.049_98.6 C04294 5-(2-Hydroxyethyl)-4-methylthiazole;4-Methyl-5-(2-hydroxyethyl)-thiazole;4-Methyl-5-(2-hydroxyethyl)-thiazole M+H Unique InChIKey=BKAWJIRCKVUVED-UHFFFAOYSA-N 144.049 98.6 3 144.0656_242.3 3668979.9 3784389.4 2335290.2 2978217.9 1832164.4 2360166.6 2903540.3 2862623.9 2470596.7 1391462.6 2263262.7 2701506.6 2095702.6 1484966.8 3964310.5 1889964.8 3822103 3342381.8 4284971.4 3171410.7 4119903.3 3317951.8 3664430.8 5765389.4 3233887 2506130 4284876 3796752.6 2487797.9 4625568.4 5308914.8 4035297.6 5715311.3 3586956.2 3989478.6 4127223.9 6764461.5 4358102.5 3959728.2 4742991.8 5102432.1 6235983.9 5151654.9 4200882.5 4691802 2410917.3 6606652.1 5403055.8 3248442.2 2984512.2 2927669.4 1003184 4561183.8 3303057.8 2721826.1 1503456.2 4425433.4 3444322.1 3036145.2 3877476 5499260.3 3908926.7 5801701.2 3853527.1 3676985.3 3914185 4114624.2 3917662.2 3932144 3568083.1 3193822 3820037 1016437.3 3740337.3 3570219.7 2202727.9 4398885.2 3746457.5 4359867.9 4223117.1 1858555.8 2751895.2 3955460.9 2707872.5 5301579.6 3501282.4 2607115 1081268.4 3679002.9 6662188 4272144.1 2728520.6 6604103.7 5584825.4 2864499.7 5117171.7 5294970.2 4596816 4849649.7 4106032.7 4012179.4 3766287.9 2013461.4 1974774.5 3605091.3 4631482.7 3187501.8 2904895.5 3864549.6 4021117.7 3212648.1 4926068.1 3412779.5 4639155.1 4201362.2 5366765.4 1860037.5 4312427 4538556 2972354.7 2743146.4 1223157.7 4374623.3 2114438.5 5351305.3 1427123 2193152.6 4302846.5 5929550.3 5347944.7 4780216.2 3438950.8 4627407.5 2874404.9 3384268 1516596.7 3933053.1 6140811.7 1527404.5 5619852.1 3880474.8 3099689.2 2350611.8 5649200.8 4364345.9 4771574.1 6129850.1 4515424.1 3642146.8 2947568 3946064.4 2610890.1 2616592.7 4163965.6 3298143.8 4315959.8 1655013.5 3164691.7 4707531.6 2153066.8 3784262.5 5547390.7 3476660.8 3261684.3 4327926.7 3560690.2 2673556 4453975.9 3545716.7 2689737.9 4306123.5 1806148.5 7873912.6 2650647.5 2316653 2784769.4 2724165.1 3357045.5 7505774.9 4158278.2 4977551.4 4725277.1 3738230.4 6459023.8 3602346.4 3246920.1 5613180.4 2882621.5 2967626.4 3660903.4 3458712.2 3127363.7 5031797.1 5188663 3651045.5 4013903 4269462.8 6828949.5 4921699.5 3556168.2 1828421.4 6418169.9 4497771.5 3162729.8 4079344.2 3517088.7 4872445 3476555.2 2821334.4 5186799 1622907.3 4282462.7 3007111.1 1641196 3108554.7 4306604.8 3829700.1 6337109.5 8072142.6 4871446.7 3527622.3 5327730.2 5291317.2 2313026.5 4822054.9 2944605 4851161 3385831.2 2549723.6 4588158 2539371.3 5270073.5 2010013.6 2156372 2928568.5 5156215.8 3926676.7 4578885.3 2374741.8 4678890.7 2959924.4 2842975.2 2943671.9 4247608.6 4100799.2 0 4755427.4 144.0656_242.3 C17357 2-Hydroxymethylclavam M+H Unique NA 144.0656 242.3 3 144.0703_61.8 3452753.5 3152636.3 5057140.3 4842312.2 0 3111345 82677.7 4946912.3 0 375237.1 1130767.9 3412714.1 759101.6 4416590.4 389401.7 6000076.7 12778757.7 0 469249.8 897665.1 9045764 0 0 1066341.9 16877978.3 4527322.3 5709838.8 0 1230505.1 1093751.5 14231103.4 3385915 530306.4 6712101.3 10067748.6 0 2500478.1 15999072.2 0 726751.6 0 2710305.7 1827551.3 938664.1 0 0 6012245.4 814870.6 4582557.7 4709742.7 2813773.2 3419693.9 5644627 5866480 2954322.2 2532511.6 1255735.4 1656238 44329.3 0 12083496.9 0 2122586.9 2915814.4 11739427 0 4411596.1 0 0 366140.1 2830991.8 2273104.3 4108194 1012560.5 6480635.1 6323796.8 1413248.5 3340039 6166733.2 2759109 478054.2 2447376.9 6267177.2 2280556.7 951997.1 4717375.7 1282144.3 3887862 78607.1 2562987.3 7743241.5 292502.8 3775978.9 2804534.6 2780931.7 5335797.4 21298533.4 6460763.6 7128930.7 3993783.7 2978091.3 4670363.3 6656230.9 7607260.7 1759854.4 1610346.2 1129536.9 20904674 1873677.4 8304607.2 1819426.5 1441713.2 1927971.3 4206739.2 6705317.1 1256482.9 8931890.4 9883602.9 20112301.3 2743933 0 10497680.9 2521527 4931214.9 0 7935733.4 5499044.4 2233304 3341033.1 4016331.9 1724395.4 1500386.1 641123.9 1685313.8 815053.3 1540745.5 2049317.6 0 2160417 2766487.3 0 1443394.5 0 2067892.3 1392052.3 8693661.1 5323875.9 5396619.5 2414765.5 1940249 4857580.9 3309670.8 5992931.3 1691007.9 1669308.9 17203204 0 188025.9 256533.6 1139525.1 4304846.6 437950.9 3147005.1 642621 2158656 6752573.6 3089703.4 4702279.8 1480560.6 0 549655 1570871.7 4316246.3 4408962.8 3723713.4 0 4009252.6 1022566.7 2032701.7 9977443.1 1465987.1 0 4497317.5 0 2366465.3 3723856.5 12467525.1 0 1575542.2 18714756.5 432934 3339470.3 5836465.3 6515694.8 15478014.1 8723596.9 6128586.5 5896393.3 2501670.2 0 4655470.2 5225353.7 0 1311387.6 1266196.3 1733431.5 0 0 3423642.6 21076098.1 7821873.7 6981388.1 2736664.4 3586206.5 9992394.5 1434537.6 2383933.4 0 2359914.9 1451785.9 1734986.1 1060205.6 5679667 5460289.6 2748807.4 1094483.6 10050167.3 7497933.7 1495614 3783116.3 1189732.8 4491281.5 1704135.9 0 0 1205340.7 1974214.2 920866.8 19048425.9 0 2277286.5 2870837.1 1172646.6 4406856.4 4492020.4 2325824.6 4070695.2 144.0703_61.8 C07070 Levamisole M+2ACN+2H Unique InChIKey=HLFSDGLLUJUHTE-SNVBAGLBSA-N 144.0703 61.8 4 144.0768_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 2090028 0 0 0 0 12800581.6 0 1611149 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12085172.2 0 0 0 955088.1 0 336376.4 0 11863670.6 6277804.3 3394523.2 0 0 0 0 0 0 0 0 0 0 3906761.1 0 0 0 0 0 1243968.4 1016824.9 65512.6 0 536944.6 0 0 0 3235636.4 0 0 0 0 0 0 0 0 0 0 0 0 1485122.1 1175711.4 0 0 0 3670895 9874778.2 1488204.1 1299392.4 0 0 0 5348260 0 0 0 0 8478069.7 0 1209918 1289854.5 0 0 0 1928700.9 0 1222139.9 1682166.1 0 0 0 1342072.8 0 1521590.5 0 1388218.9 0 1693204.7 1699942.4 0 0 0 0 2564607.6 0 2197112.5 0 0 0 4273939.4 0 0 0 992022.7 0 0 985181.4 0 0 0 0 0 0 0 0 0 9734525 0 17094052.6 0 0 0 870779.9 0 0 2469454.7 0 950607 937384.9 0 0 0 0 0 0 0 0 1786889.7 0 0 0 0 0 12066770.7 11966279.7 0 0 0 0 0 409405.4 0 0 0 0 0 0 0 0 0 0 1659726.7 0 0 0 0 0 472732.1 0 0 1559827.9 713047.6 3834215 0 0 3635219.9 0 0 304776 6333293.4 323343.2 0 0 0 0 0 0 0 144.0768_106 C00178;C01563;C02835;C19275 Thymine;5-Methyluracil;Carbamate;Carbamic acid;Aminoformic acid;Imidazole-4-acetate;Imidazoleacetic acid;4-Imidazoleacetate;Nitromethane M+NH4;M+2ACN+H;M+NH4;M+2ACN+H Multiple InChIKey=RWQNBRDOKXIBIV-UHFFFAOYSA-N;InChIKey=KXDHJXZQYSOELW-UHFFFAOYSA-N;PRJKNHOMHKJCEJ-UHFFFAOYSA-N;NA 144.0768 106 4;4;4;4 144.0809_46.3 20284436.2 22039691.5 19835558.1 20829162.8 33028130.8 30554806.2 30701382.7 32329302.6 30500126.2 23274227.3 29340655.5 25006569.1 30390613.9 32573270.8 29774814.5 27884219.4 28600959.8 42912857.1 33172362.3 31049201.8 22154641.5 31133172.7 26270928.4 29820866.5 30733746 20803802 20553187.9 27764681.6 30759388.6 29621030.4 35582412.5 34277173.8 24427675.7 19876211.4 49701771.9 22652080.2 33666420.3 26468853.7 37407464.6 36090488 25846486.9 27131072 30578282 29428249.9 25121666.1 30968464.2 31844816.8 30845061.7 18396909.3 18976838.7 24684985.9 24514717.3 22774518 22173348.2 30413571.1 26385629.9 27932604.4 31289025.4 29447286 30864134.4 37998204.9 44636513.4 25207278.2 30781463.3 37937330.1 36404806 32098581.2 25505438.5 30436202.7 33655044.8 43847410.9 29165554.5 22081479.8 32402945.8 21296033.8 20324629.7 23914810.1 27791090.8 28975067.9 34104813.9 22648005.4 31746718.6 31858450.5 20099901.6 29929679.7 33817427.5 29290790.3 23182828.5 35275300.9 23653294.2 36650021.8 22822837.9 29925003.5 29444099.3 25724309.6 25610011.4 26213307.4 18537481.1 19242257.5 23323908.6 24757719.4 21131827.7 20517681.6 27814595.7 23759359.3 22880288.7 42685163.3 31259956 25636244.9 33292779.3 34305243.5 27687440.7 37235861.4 29921684.5 28874482.4 23695143.6 31550378.2 29709194.9 28423865.3 27331687.3 32021498.6 38491703.5 35972835.4 20263513.3 28782822.5 25210785.9 36899592.1 30471067.2 26017065 31249601.5 27954427.6 26421237.2 39728453.4 36821189 28277217.4 22881922.9 35367871.3 4635531.8 26750781.9 26322863.7 33335346.5 28244206.9 32586806.3 27727976.5 32361861.7 30380262.3 26217443.3 26397842.6 31022394.7 23600809.6 26599563 12669234.3 26352447.3 24949588.8 24174372.2 35225822.7 26504313.5 29031428.7 26675282.8 34305788.7 28949940.1 39097713.2 25755096.9 26274530.5 39482371 36630776.3 22013968.2 25616247.6 25877127.1 28272970.5 25241103 28749001.7 28631067.5 24437532 15638747.3 34441672.7 27957103.8 35303083.6 25637119.1 32704175.8 31155122.4 28566745.4 28537158.5 29641817.2 39570646.1 33348590.9 36033488 28672099.9 26551983.3 38285107 30966340.6 28867473.6 32697744 45377338.5 29891740.5 31475520.6 27365164.3 16996898 23907290.1 26105230.2 21997920.3 20952847.1 33898782.5 28526391.1 29282694.7 38661501.9 27732171.1 34369950.2 31211131.7 21719017 25776197.9 25777914.4 29456697.1 40180269 34908261.8 29176731.6 32366529.8 25412710.9 20554761.6 30681356.5 31008720.3 29050933 23091063.8 21811319.6 29218996.5 37606502.3 33127840.5 33067155.2 27683018.5 32020434.2 25644998.7 29817851.2 21415432.6 28607648 8599922.1 27695120.1 26059140.4 35566475 25145939.1 33262397.2 32386365.6 42883957.1 31364379.7 20387749.8 21214275.7 26346022.5 23000933.7 144.0809_46.3 C14790;C14790 1-Naphthylamine;2-Naphthylamine;2-Naphthalenamine;2-Aminonaphthalene;beta-Naphthylamine M+H;M+H Multiple NA;NA 144.0809 46.3 1;1 144.091_61.7 3041098.4 2441753.1 3186684.8 3843516.4 0 0 0 4141138.8 0 0 0 6370542.7 4318582.3 0 928974 4874212.4 6527184.1 0 3230349.7 4402530.1 6235307.1 0 0 2954913.3 8752139 3999414.1 3647768.9 0 0 0 6373000.9 5588157.5 0 9217160.8 4300646 0 0 11337220.7 0 8166904.8 0 1701107.5 2998572.7 8431702.5 0 0 4049351.8 0 20754503 20189404.2 7468643 2406641.5 6041525.7 8024412.7 8067487.5 3310371.2 9778720.8 1445387.3 1921572.2 0 10990358 0 2420658 2997093.4 11563707.3 0 3371582.2 0 0 0 0 9956387.1 3405218.5 646205.3 7291030.5 7962371.9 2006192.9 5279912.2 8067709 3478784.4 1749981.8 2355478.1 7056840.1 3292452.1 2383795.1 3676091.8 7808429 5156072.7 15548444.1 0 0 425150.7 0 3663075.3 2313613.2 4661084.9 16426360.6 5280468.6 3628917.9 3856255.3 2010443.7 4230160.8 4427503.1 7420486.8 1529793.9 1271786.9 10091401.9 14804858.6 0 6048705.4 5862391 4727737 0 4385002.4 4049229.2 6173758.6 6784626.5 9501297.8 18940147.3 1061579.2 0 11642355.6 1750716.6 5094369.5 0 9051922.7 0 2709720.3 18833562.9 3504261.5 2886412.3 1202572.2 0 0 0 4981048.4 374781.3 0 5569921.7 3541653.8 0 3000172 0 0 0 7912467.5 5482403.3 5300816.4 4511423.9 2104104.3 3759614.6 1666925.7 11609943 1315111.5 931050 14737148.9 0 0 0 13988039.9 4164611.2 0 13114856.9 7346663.8 2858886.4 0 4012653.1 3576158.5 1520529.9 0 6532119.9 0 4837435.2 5719511 3105662.7 0 3763446.6 2920844.6 2715599.5 10535362.5 1377994.2 0 5104174.1 0 2048007.2 4401893 12975292.9 5130762.1 1494022.7 16155135.2 9760871.5 3689751.2 8134599.6 1490490 11077751.1 9140225.6 5740419.2 5861003.8 1721061.5 3687887.1 5340982.8 5676202 0 0 0 0 0 0 2083109 18630820.4 7435722.8 5381659.6 3507698.3 3486645 10234389.8 2213483.7 2280345.2 0 2130428.4 5243544.7 5995048.5 0 5024152.5 5002345.5 7162639.9 0 8357756.6 6172940.1 1565581.2 5516054 0 6715923.7 2496714.1 3041060.3 0 1818555.4 3690275.6 0 24396854.6 0 3301598.2 5081202.6 2149296.9 5137466.5 5835893.1 3102703.9 4214237.1 144.091_61.7 C10702;C10848;C10867;C11381;C14896;C15044;C16694;C18548;C20410 4-Hydroxy-3-prenylacetophenone;Tropacocaine;Strobamine;Cyclohepta(6)pyran-58-imin-4(5H)-one 236789-hexahydro-10-methyl-2-phenyl-(2alpha5beta8beta)-()-;Benzoyltropein;Benzoyltropine;1-Methyl-6-(1234-tetrahydro-6-methoxy-2-naphthyl)-2(1H)-pyridone;23-Dimethoxy-2-(4-Pyridinyl)-1-butenylphenol;4-1-(23-Dimethoxyphenyl)methylenepropylpyridine;Plastoquinone-1;Mepronil;4-Dimethylallyl-L-abrine;4-(3-Methylbut-2-enyl)-L-abrine M+2ACN+2H;M+ACN+2H;M+H+NH4;M+ACN+2H;M+H+NH4;M+H+NH4;M+2ACN+2H;M+H+NH4;M+2H Multiple InChIKey=QJAPFSSVKIZTMR-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA 144.091 61.7 4;4;4;4;4;4;4;4;4 144.102_60.3 1151610640 1184596930 1572485991 1612065458 230022343.3 335099378.9 330636431.5 1472340857 240052144.5 414061131 212690198.5 1125976468 505500365.3 335272702.3 411523434 1813580770 3499403892 244251751.7 297034340.2 551609346.6 2606030537 235365081.5 302910077.3 479548676.2 4474076134 1625613196 1643724612 300099824.8 252232739.8 206739289.3 4058835842 1428117708 251725133.8 2360126218 401327185.1 238485593.9 513801438.5 4691937013 260857634.2 524829864.2 221345659.9 1068428972 419511295.9 485489118.1 418538349.2 349472461.2 1993077211 238932251.3 1673905938 1652255566 1160560944 1198471149 1852079502 1874744597 1105357892 920151939.1 618802263.8 699585955.4 27215468.5 0 3547916114 0 867282982.3 1005477597 3496145744 0 1483361168 0 89830419.7 0 0 719390159.3 1339085288 508760517.4 1924213706 1974641262 612261636.5 1394438602 1933709040 1090494050 349191243.6 907101320.3 2059285716 809054456.5 527308884.5 1385454503 558848211.1 1402827119 0 0 0 300203069.7 18983340.2 369611951.8 902944989.7 1663718972 5053619055 1809299271 1834856217 1124187756 968237923.4 1498477452 1439780941 2141617068 579059130.1 513427411.4 349138540.7 5180156429 312596305.9 1622020894 585388575.6 263427741 659279225.7 1259818646 1297373733 262658666 2322207121 2567864049 5105000342 864429571.4 136957178.8 3089779318 834413858.9 1461734654 88311194.4 2357773347 1389628788 765524672.4 1075192458 1296535137 278971216.1 601406387.9 294065055.6 305843457.4 284350098.2 557356050.3 294391221.6 64544724.3 818807547.5 272914193.6 100356556.1 284701010.8 151256645.4 220952911.3 107696438.2 2499547178 1580737022 1633255744 835514411.8 751489494 1494660111 1013286865 1696917021 664221659.9 306915225.5 4468203161 53109262.3 234010144.5 254689314.6 170471186.6 1302833656 285741397.8 1064185642 373018645.1 824994951.8 141457612.1 303407435.2 1396071488 581206565.6 45075721.3 320601964 84423237.3 1308307753 1524457594 1251400561 0 1240724629 191314945.8 771665488.6 2831491706 673613967.7 113078229.2 1360826131 0 795977750.7 1190430841 3611717307 90335500 652069191.5 4914032703 281259828.4 1085331952 1703135447 913564419.1 3562712868 2642055557 1846117026 1167950749 911177050.4 988636159.1 1507043848 1462088656 193006793.9 420263398 412505731.4 194164664.6 330039749.9 194106419 604709233.2 5155783834 2015019907 1900086528 885394091.5 1104079199 2469914811 483387566.3 653992913 116155958.4 654108086.9 429852958.5 479900626 357776978.7 1533103667 1529197196 457067939 183317292.2 2941298666 2224802809 294215640.5 1275274015 118763269.6 1461699549 637949435.2 298298962.5 520772244.1 462104579.6 772461089.9 167371754.1 5641864982 177812870.8 862201355.6 1013091891 422360220 1419424474 1425199824 1020345174 1346164096 144.102_60.3 C04114;C10172 (E)-4-(Trimethylammonio)but-2-enoate;Crotono-betaine;Crotonobetaine;Stachydrine;Proline betaine M+H;M+H Multiple NA;InChIKey=CMUNUTVVOOHQPW-LURJTMIESA-N 144.102 60.3 2;2 144.113_62.8 4696490 4513036 4578736 0 0 2050907.6 1818632.7 2557894 0 0 0 4669636.5 3863864.5 0 2010204.3 4510948.7 8318474 0 4307484.8 4114558.6 5192736.2 549320.9 0 9599886.8 10890640 4184292.1 4139422.1 0 1116749.1 791864.1 11641015.5 6113535.1 0 6739089.5 0 0 0 13055033.1 1437616.1 3608548.3 0 5029515.5 2104484.9 3577545.7 0 1757298.1 4233466.2 0 3338019.3 0 2813485.8 3245289.3 5361302.5 5898104 6158094.2 3588721.2 1258 0 0 0 6729367.6 0 2083250.3 6254447.6 5806690.3 679429.8 9978208.8 732439 0 129443.1 0 5503498.2 5316460.6 2525649.4 7467891.2 4815355.8 3007475.8 6244215.3 5849528.1 2844157.8 5217930.1 1895033.8 4589618.3 1363409.2 4361645.2 9097189.9 4687213.5 4880914.9 2112742.5 0 0 7660762.1 6618026.1 4611386.6 3660668.5 6531468.9 13669640.7 4457117.8 4906896.7 5173068.4 3259174.1 6627350.6 4747014.3 4791537.3 5652463.9 2543126.8 3194304.9 13276762.1 2940403.6 4314195.9 3866494 2831268.9 6349929.5 4504678.7 3527976 1144994.9 6346681.7 8104795.1 18265003.2 2561068.6 0 4959201.5 0 3722381.5 1146490.5 3448017.1 4888360.2 3041744 3547825 2627643.3 2549021.1 3215496.3 4321841.2 4512338.8 0 2679628.7 2298448.6 1664278.5 4280594.2 2721171.1 0 3154287.4 0 0 0 8020557.4 6557514.5 2721238.5 0 1830452.2 2782270.6 5066310.2 5256929.2 1890607.1 0 10607815 0 3364586.7 231147.7 3150360.6 5827420 1960418 5395014.2 6572558.8 7013092.6 0 4145810 4983794 1246103.1 0 4398229.8 0 4646308.5 0 3787045.3 0 3383304.1 0 2156191.1 6536752.8 1679337.4 0 4254337.6 0 2202368.4 3092078.5 13107717.3 2004122.8 5165002.1 13716518.5 376348.4 4819002 7218083.2 3498346.3 6917596.7 8642068.1 6451896.7 2622991.4 2855047 0 5532791.3 2820084.8 2858453.5 1317013.3 1032951.9 0 0 1913138.9 3380615.5 13683095.7 5657945.1 5911481.6 2345875.5 4802555.6 8829427.3 0 3471715.2 0 3880937.1 1819936.5 3049515.3 2968272 5231684.4 4035887 3390606.3 0 9958635.2 7162625.5 2478147.4 3956790.7 0 3336686.2 4048305.4 0 2529970 4153878.7 3392092.1 1827799.5 15739842.4 1159381.9 6027841.3 6747363.4 3266991.7 2953063.1 5056636.6 4652644.3 4381910.4 144.113_62.8 C00189;C14422 Ethanolamine;Aminoethanol;2-Hydroxyethylamine;N-Nitrosodiethylamine;NDEA;Diethylnitrosamine M+2ACN+H;M+ACN+H Multiple InChIKey=HZAXFHJVJLSVMW-UHFFFAOYSA-N;InChIKey=HPNMFZURTQLUMO-UHFFFAOYSA-N 144.113 62.8 4;4 144.1336_61.8 3330389.7 3295781.4 5130955.8 5058391.3 0 124038.2 100024.7 4862253.5 0 5780181.6 0 3151376.4 697873.9 873465.3 332884.5 5838795.4 12594697.4 0 0 802434.8 8548436.8 0 0 563482.1 16543044.5 4336479.5 4140467.2 0 0 0 13537518.2 3460864.4 0 6871325.9 0 0 667134.3 15627256.4 0 1335449.1 0 2505697.9 269878.2 490747.7 0 1690372.2 6362300.4 0 4267338.4 3743520.1 2743321.4 3148215.1 4815909.1 5665198.8 2609679.3 2149932.6 994466.9 1350941.6 0 0 11521322.3 0 1735344.3 2639824.4 11946632.7 0 4350196.3 0 0 0 0 1689191.4 3638175.6 651759.3 6352447.1 6376233.2 1180544 3009106.7 5542120.1 2598763.3 140345.3 2165761.4 5502764.6 2028796.4 993524 4399859.6 938894.3 3967314.4 0 0 9440883 349831.9 0 467697.9 2581013.3 5021477.1 19579100.7 5825684.6 6717579.7 3524115.5 2958912.9 4926785.8 4875210.1 7574407.6 1768437.7 1665414.7 996083.1 21000093 953106 6238957.2 1880816.9 7302636.7 1984428.5 4293456.5 4347460 541594.4 8906143.4 9876899.9 19808453.6 2753129.1 0 10370463.5 2510981.3 4906395.8 0 8160747 5579544.3 2204847.2 3377128.6 3996288 800744.8 1679052.7 1614436.1 2622719.3 673275.4 1323917.2 693596.4 0 2168085 1220258.1 0 1658137.5 0 0 0 8816677.8 5375556.3 5308484.8 2328292.9 2257606.7 5827374.5 3360793.9 6139475.7 1932485.5 566579.8 18196993.5 0 1471910.7 485370.9 304800.5 4500293.9 535320.1 3574253.5 1007024.9 2494230 1800305.9 865607.4 4958684.1 1904534.7 0 719213.9 0 4036203.8 4670610.8 4195161.6 0 4263774.8 309115.3 2153295.6 10393021.2 1715376.3 0 4904138.9 0 2511401.8 4083877.7 13179851.1 0 1789071.1 19141138.3 669015 3364301.9 6211388.7 2990288.5 12721959.8 8354560.6 6086702.9 5740805.5 3110873.5 0 5260821.6 5117475.7 0 1024668.4 951191.5 0 0 0 2287450.5 20440348.7 7548039.5 6978812 2656657.9 3679753.3 9601894.6 1317858.8 2059689.1 0 2369335.6 1351430 1498157.2 901626 5494326.2 5366359.3 1184215.6 0 9659652.8 7256019.1 1489710.2 3660790 0 4416487.3 1543580.5 0 0 1003462.7 1867856.4 0 18644778.9 0 2352379.3 2791529.6 995947 4147648.1 4163791.5 2038905.7 3624130.2 144.1336_61.8 C11849;C13947 3-Hydroxy-palmitic acid methyl ester;2-Methoxyhexadecanoic acid;2-Methoxyhexadecanoate M+2H;M+2H Multiple NA;NA 144.1336 61.8 4;4 144.1384_191 3753486 2904384.2 2458488.3 1771595 2292826.8 1864045.5 4658886.5 1835882.4 1715065.1 892086.3 2241576.9 728385.4 1870425.5 1480510.2 2706089.6 1979665.7 1392080 2067799.6 1199142.3 827342.5 1590864.6 1394639.6 2161257 1648278.6 1581335.1 2229900.4 2327111.7 1955316.5 1284258.8 2111115.9 2038816.5 748576.8 2472311.4 2093145.8 1874700.9 2182047.4 1926100.5 1511117.3 2208183.5 1392412.6 2441752.3 2435200.5 1575254.2 1808562.8 1780312.8 2163339.4 1612238.2 1924634.9 2153638.9 1988668.1 2113113.4 2000701.8 1720668.4 2086864.3 1928089.4 1893091.8 2024070 1399756.2 2378595.4 1631663.4 1389022.3 1410318.8 1323481.1 1544602.9 785328.7 1774645.6 2099943.2 1422919.7 2127024.2 1682458.7 1547387.1 1536113.5 2928574 2614477.9 3806370.5 3061149.9 1286496.7 2441193.8 1755206.5 2075454.9 2675263.7 1810817.3 1168113.4 2275027.9 1294899.5 1651970.9 1602465.6 610197.1 1843417.6 1882113.1 2152056.2 1868230.4 1485849 1713820 1819358.6 2345564.3 1306840.5 4189322.9 2296078.8 1600428.7 2482324.3 2134559.7 4045481 2442428.8 3688592.8 4260276.5 3278760.4 1587919.5 1454340.9 2172276.2 1452251.1 2116633.7 2106750.6 1830007.8 1631622.6 1526932 1662363.4 1365751.7 1119180.9 1777776.5 1927460.4 1493277.8 1165551.6 2030833 1597245.7 2214059.2 1884012.8 1568675.1 1620539.3 2283022.9 906616 1521157.1 1606040.2 1472680.3 1658108.4 1731899 1861685.6 1342386.5 1566326.4 1521685.9 1816893.9 1255543.5 2278049.7 1833850.9 1403626.8 1820765 2301983.2 1465776.4 1811860.6 2099917.2 2237429.6 1475075.3 2844508.7 1521957.7 820149 635625.7 2000388.7 2142391.9 1502631.7 1234370.6 1590277.3 1644805.2 1989936.8 1254891 2248051.8 1523131.1 1616861.3 2170259.5 1675417.7 984406.1 1707578.2 1312029.3 2247003.7 2214805.4 2100720.1 2104246.8 1634611.3 1422038.6 1877544.5 2553194.7 2407288.9 2312959.6 319097.6 1933421.6 2130334.1 2759972.9 1221980.4 2811812.4 1848993.2 2718503.1 2901377.9 2021507.4 2600613.7 2343032.2 1382311 808307.9 2030642.2 3310897.5 1951867.9 732006.9 3144014.7 2370638 788617.3 1188645.7 1535418 1707588.3 1816364.6 2762687.3 1177110.5 1108840.2 2767039.7 586457.9 1995152.3 2194533 2069973.8 1404850.2 1724564.2 1509855.3 2851205.2 1920327.5 994534.4 1878352 2179051.4 2425970 1871175.5 1700519.4 1599184.7 1693232.5 1405439 2258027.8 1789603 2731930 2044080.3 982774 2870196.2 2592609 2037689.8 1446526.2 1068591.8 2537005.1 1866726.5 1792203.4 2438010.2 2849655.7 1888668.4 2878530.8 1723207.7 144.1384_191 C10152;C10168;C19983 (-)-Hygroline;Pseudoconhydrine;Conhydrine;()-alpha-Conhydrine M+H;M+H;M+H Multiple NA;NA;NA 144.1384 191 3;3;3 144.1384_24.7 3359763.4 722803 3714334.6 453538.7 4200431.7 876165.8 1271607.1 2175354.5 3002835 1063959.7 1391880.2 1680679.6 1967999.2 1779310.9 1736779.3 4629038.7 1840506 4863435.5 2672542.1 2153986.2 3876201.6 164096.1 522764.3 776936.3 2061218.5 981756.8 1150074 763892.8 1421590.9 2565278.6 417065.3 1277921.8 3571950.1 1145645.7 1480248.9 3780389.7 1641193.4 1672474.5 1491398.3 1672570.9 2213477.8 2232923.5 1523242.6 687764.4 946231.5 1072712.8 4202807.6 1080121.7 807400.1 1070236.4 1303281.4 2101259.2 1038327.5 879140.7 1499810 3234013.8 1215914.2 1178453.4 811546 825181 5142512.8 2138575.5 6679830.1 1784551.7 5172665.5 3705711.6 1896951.5 1360928.9 1437571.6 1598002.4 1150395.4 968665 2030254.7 2407268.8 1828079.7 1365769.6 1665154.9 1624017.7 1448923.4 1840757.1 1871963.5 857988 1408654.2 1400516.9 1329868.8 1090965.4 4065546.8 1054359.7 478963 855185.2 1253633.4 2014404.4 1646463.3 1429370.7 1290410.2 1354254.7 1721143.1 1473991.2 836424.8 1891175.9 1248164.6 957670 1480707.6 1108983.2 3001903.3 2807903.8 1940945.7 1158859.9 1596298 2669107.1 1356348.3 1889399.9 4490256.7 1478773.4 1111459.4 981591.6 3361324 938612.4 2514548.5 1468625.5 2910879.9 4221909.1 2713708.9 732312.8 1950354.5 2910226.9 2630834.3 1761251.7 1456867.2 3769107.6 1670887.2 1204383.5 1913138.5 1690910.8 1125365.6 828971.4 926326.7 831499.7 6424578.8 792651.4 797081.5 1705858.3 6011671.9 1602919.2 766430.5 2229404.6 885385.2 2330437.4 966878.6 1341085.7 997127.2 845151 889415.3 1340128.5 1002696 5614268.1 3204393.3 2642240.5 947255.1 950340 1896039 2493112.6 1423777.3 2839154.3 1009814.4 877009.8 1686531.2 1018974.9 2180050.9 1051739.9 1192100.2 1068108 1031977.6 1064458.9 999430.2 3260799.4 2673415.1 1098090.2 1508577.8 1270010.4 3360858.7 1132962.9 2033157.7 2131990.2 7998431.9 2557232.3 1868866.3 1377994.5 1184494.8 2444937.6 3028919.3 1613007 1323002.3 3438903 1925805.5 3511870.5 1547926.4 1974977.9 1879714.5 814946.8 3819132.9 653597.1 847265.2 756711.5 1120917 960350.4 1166356.9 2661698.9 1399857.5 2311718.7 1138848.9 4010632.1 2512498.7 1825368.9 4428278.8 1055648.5 1246135.7 1257896.8 1815465.5 1108240.1 2273305.3 1327355.6 1354344.9 1250375.2 1834022.6 1239897.4 1596708.6 1461592.6 1130191.5 1425350 1410793.8 5884007.4 1052959.9 1852118.3 2023860.2 1321745.4 5721822.1 1104712.4 979770.5 1645365.9 1797191.4 2832969.2 4251968.2 1509230.5 939336 1464458.1 1187977 144.1384_24.7 C10152;C10168;C19983 (-)-Hygroline;Pseudoconhydrine;Conhydrine;()-alpha-Conhydrine M+H;M+H;M+H Multiple NA;NA;NA 144.1384 24.7 3;3;3 144.1749_17 0 0 0 0 421885.4 457439.5 433708.6 0 818349.1 1001628.7 605648 559348.3 663070.7 495500.1 419212.6 0 0 499701.4 432725.7 2063146.9 0 411574.8 754362 398343.2 0 0 0 0 575834.6 529299.2 0 0 548253.1 661693.1 561096 419768.8 0 0 491347.2 398713.7 1310677 0 1635425.7 2677458 0 382864 0 473734.8 0 0 0 0 0 0 0 0 0 0 625933.4 0 0 375457.6 0 0 0 190950.7 0 1465675.8 1098568.2 91849 186822.1 0 0 0 0 0 0 0 0 0 0 0 0 0 741544.7 0 0 0 846172.6 527833.8 733996.3 922666.1 262824.4 0 0 0 0 0 0 0 0 0 0 0 0 614547.2 0 1279998.8 0 0 414519.4 227411.8 0 0 0 417422 0 0 0 0 858526.7 0 0 0 0 0 0 0 0 0 867591 0 2256003.3 738408.7 0 817102.6 544899.3 162648.6 0 726833.9 615495 713827.9 1696337.1 479148.9 362222.3 2663515.1 0 0 0 0 0 0 0 0 0 0 0 2575668.2 0 336506.2 0 0 0 0 0 680278.9 0 2081602.1 0 202079.7 0 362910.4 0 0 0 869258.5 0 414367.5 462371.4 0 0 0 0 0 1111596.9 0 0 902228 825071.5 0 779337.9 941328.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 467841.6 0 0 0 0 0 0 0 474368.3 0 761577.3 887497.7 0 0 0 1950019.5 0 638188.8 0 1296173 2718556.4 2018357.9 0 0 287591.9 560647.4 0 537424.1 440606.8 423236.1 465730.3 0 896237.5 0 0 0 0 144.1749_17 - - - - - 144.1749 17 4 144.5753_105.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2418877.7 0 0 0 0 0 0 1555714.7 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 245720.4 0 0 0 1201972.4 0 359180.3 0 0 2570694.6 2211582.6 0 0 0 0 0 0 0 0 169227.5 0 4192430.1 0 0 0 0 0 5251179.5 1074187.9 280111.4 890308.5 2056443.6 0 0 0 2023057.9 0 0 0 0 0 0 0 0 0 0 0 0 919645.3 0 0 0 4224767.9 671673.5 1121634.3 221523.1 992318.9 0 0 0 1512469.1 0 0 0 0 5715791.3 2970496.1 463682.7 0 0 2257956.5 0 0 0 180353.5 0 0 0 0 831444.4 0 405603.2 0 1703088.7 0 724970.9 1204538.4 0 0 0 0 1490061 0 723635.3 0 0 0 5802600.6 0 0 0 786812.1 0 0 341568.4 0 0 0 0 0 0 0 0 0 1212998.6 355228.9 0 0 0 0 575360.3 0 0 1327192 0 1902777.3 284441 0 0 0 0 0 0 0 0 2487751.7 1167630.9 0 0 0 0 0 0 0 0 0 0 0 1124623.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2809373.9 0 0 0 0 0 217443.5 0 324593 0 0 0 0 0 0 0 144.5753_105.7 - - - - - 144.5753 105.7 4 144.6052_80.3 0 2891884.3 6549460.8 8018458.7 0 0 0 0 0 0 1205662.5 0 0 0 0 0 0 0 2701476.1 0 0 0 0 3713637.9 0 7421047.5 6880959.3 3646863 0 3075909.3 0 0 2798982.7 0 0 1151175.4 3571532.2 0 0 0 0 0 0 0 0 0 0 0 6479687.2 5132640.8 3735306 3160535.1 9034219 7208764.9 0 0 0 0 0 0 0 10575405.2 0 0 0 0 0 0 0 0 6663811.7 0 0 0 7374327.5 6064864.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3894382.3 3258580.4 1974911.5 1290553.6 4397827.4 7537813.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4286523.2 0 0 0 0 0 0 0 2058689.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8255059.1 8389687.8 2510471.1 2397261.8 9366053.3 1887150.1 0 0 0 0 0 0 3679592.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7342680.3 3614384.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6702235.7 4431317.3 1647042.8 2191861.1 5322100 7379507.8 0 0 0 0 0 0 0 519112.3 0 0 0 0 5371202.1 0 0 0 0 0 0 0 6933848 8334177.3 0 0 2416460.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3584496.3 4068449.3 2806086.8 0 144.6052_80.3 - - - - - 144.6052 80.3 4 144.9822_191.3 161268870.5 210414968.7 157667992.3 165866997.3 89387621 157737197.4 49286251 128470846.2 152762446 86121057.3 34944138.6 80387333.8 56614599.4 128804541.3 108869230 144439606.8 68817514.5 0 108814278.6 108435430.9 23828426.7 78485947.5 83012831.2 124072168.2 32279376 83369780.9 73826732.9 27237181.1 92697616.1 42699237.4 33807182.9 113442322.6 107820922.1 54235437.4 111968262.6 34435038.6 0 29692365.4 76329147.9 141206221.1 79836037.7 91135665.3 74923778.3 92937778.4 81562960.1 70881889.1 71891381.6 74268376.4 82504854.5 79720089.1 104611300.5 43889118.9 2932200.4 80707661.8 70265759 61669888.5 102425763.4 58895162.3 84209717.8 119331701.2 185505194.7 58599515 80104085.5 122463318.8 156343107.4 110222638.3 100076777.6 125584522.6 100721077.2 84483969.4 36479005.8 171768604.9 79578135 63326097.9 33928945.2 47073239.9 135960762.7 58926640.4 137962703.4 55662759.6 125900194 34054645.2 69082922.4 54694067.4 84278530.8 186229213.3 62533096.9 54759971.9 56512807.6 89343933.6 100727630.9 65900841.8 59524963.1 69444342 85441528.2 68740571 156400646.4 96065432.1 84034801.2 49817851.6 99602243.2 86062386.4 97009592.7 181424409.4 130557033.4 83889475.5 82440441.2 82418339.8 42360749 127909744.4 67462588.2 48936351.3 114062519.2 73989699.4 52209789.8 161402362.1 144526692.3 62057412.5 187074355 104141132.7 97760210 160635359.7 55878949.3 53163153.9 54217945.6 86340378.5 69627972.8 71476442.5 110403487.6 77545912 54920407.4 0 90713509.8 87126305.4 82534575.7 0 45125593.3 137228906.7 133473177.4 85743601.6 52383596.3 77403961.5 27569491.8 27904850.8 0 0 63661083.2 14883968.7 30883344.8 67645559.8 37777639.8 63609520.8 111096628.3 73936140.6 73651039.9 174758181.4 68844242.4 84077781.1 60518261.2 160978774.7 0 53602177.7 130527338.8 169487901.3 0 157361499.8 0 54934693.6 91533359.6 85889948.5 72382752 166078302.6 156553929.9 145249488.6 61901539.4 50142772.8 84452217.2 120353513.2 78377647.3 11239060.2 82420979.6 48147309 91059795 97647797.8 69829722.9 90929323.5 85825324 141811611.2 51958755.5 117094460.7 0 74013098.4 87283344 9963797.3 19394658.4 70794511 39053387.9 83385660.1 74499339.8 151833191.7 30938981.2 77176554.4 131511810.9 17935235 53242993.1 85998646 71292675.9 145297485.6 41793964.9 82704387.1 83999594.4 0 215526610.6 41154747.4 54198854.5 70607208.5 47682420.3 69997517 71759300 122502342.4 47898759.4 107022236.3 61020027.2 43490632.8 80477351.7 87238037.1 107348207.4 87280976.7 85939407.6 63325951.4 42594117.6 84105918.9 80096261.4 0 122223275.7 85270912.9 93671371.1 63650933.6 156560274 90382725.6 93882430.4 0 55591060.2 113323441.2 115197315.2 122548681.4 111398010.3 144.9822_191.3 C18399 Ethephon M+H Multiple NA 144.9822 191.3 3 144.9822_279.7 200708677.1 44324400.2 51498317.1 0 75152043.1 165727265.5 174738016.2 127277589.4 174961532.7 128702422.6 95212048.1 129810358.6 141258794.9 158529949.5 149101957.7 127702429 174440383.4 0 189329536.2 0 132018125.1 164005922.7 166762956.6 78912152.5 181846876.5 74481527.7 0 137378028.5 111964272.1 165721559.2 159480018.7 162156816.4 182948920.8 167372838.8 0 165430304.3 0 151810957.6 191984601.6 78561721.9 77679587.1 112131194.8 173378475.2 164080792.2 56028844.5 96579146.5 151346874.7 154570234 79973249.9 32952815.1 0 15023026.8 71485762.8 0 89319122.8 93792211.4 150211789.3 156173411.2 150283983.2 118333242.3 155015713 115779930.5 122802817.2 114586436.6 80898681.5 160863681.7 157621003.6 106464842.2 170958612.6 102860821.2 79250176.8 251401322.7 208374151 227082915.7 0 0 124593167.6 93381134.1 125826145.2 122671531.8 136571507.5 113650763.8 95503124.3 139723505.5 130962338.8 116499397.2 168531561.3 151628304.3 169052354.8 172335446.8 84669857.1 159709566.2 114417462.7 168784110.5 166124798.6 160103563.3 136551261.8 0 28901321.5 0 0 22765633.5 0 31488938.1 81015630.4 85741734.6 83665243.5 151105900.9 161946281.6 122194354.9 181174779.5 117468346.7 192261929.9 112389209.1 166256178.4 0 192652910.9 170071813.7 0 149561518.5 160598773.3 157109647.3 170907692.4 0 114599923.9 109295595.3 64548416.8 116421710.9 168044494.9 114303530.5 168303214.3 0 127995304.6 118947094.6 168941808.7 0 161224710.1 161171328.9 132382445.4 157517952.3 133599926.8 152010577.9 142937099.3 162899392.9 80925477.2 0 34974712.1 0 0 0 98574598.2 78268430.7 52372444.4 106947038.4 95628757.6 0 152715522.5 167008021.2 244239253.7 141958917.5 179316091.1 171123025.2 0 0 0 95688498.2 0 169492643.4 105529501.9 173002327.5 175545245.7 57567420.5 83849547.5 0 51324328.8 120217313 149589507.5 109325740.3 155650013.7 72731033.9 153636128.5 157450214.2 159033238.3 168537991.4 160418551.5 106757792.5 118288644.1 188663885.5 108298686.6 44818268.3 0 155261018.8 152578565.6 131250712.4 154697668.4 156848577.8 0 74606217.4 0 0 0 0 12443883 126154919.3 153024336.6 106189102.6 157633955 103030666.7 140336130 149004146.1 160702645.8 0 198304308.7 103513885.8 163891876.2 159670408.9 172684221.5 107034278.4 130833529.8 122177439.5 105177791.1 57270928.2 36924857.5 0 96633297.1 70976498.4 118175593.3 99184065 159458295.1 149891718.6 67817414.4 146872038.2 161543375.7 0 194670154.7 102373566.8 161923709.9 160575426.5 165750550.9 161334345.8 162339556.2 0 154519971.8 0 0 0 87824332.4 144.9822_279.7 C18399 Ethephon M+H Multiple NA 144.9822 279.7 3 144.9921_290.8 0 2862542.2 4170511.3 3364027 2799553 3251593.8 3376092.8 3818514.6 3397289 4038023.7 3225434.5 3841503.1 2784447.6 3443488.2 3868847 3068765 3141260.4 3378186.1 4119179.7 4486245.5 3811187.9 3853593.8 2471600.3 3100262.7 3913928.1 4161403.7 4320101.3 4211086.5 3357107.1 2501099.2 3788647.3 4263016.1 4298303.6 4761115.7 5577979.9 3869309.4 3388538.3 4811109.6 3281877.5 5020023.2 4755335.5 4739267.3 4184634.1 5267130 5519092.3 5072576.3 4266297.1 5315573.5 5137482.1 5044593.2 3846653.8 3454779.5 2691853.5 2754331.4 4698745.9 3902571.8 3332885.1 3433660.8 3270435.5 4010690 2911589.8 3715792.4 3528757.4 5102081.3 4575059.2 3316641.6 4493986 2806584.6 4382688.2 4262589.5 5141095.4 4991223.8 5305618.6 4610114.5 2128645.8 2775470.2 4492439.9 4606108.8 4777860.1 4095966.7 4071502.7 3269078 4252504.6 3661945.1 4815642.4 4535116.8 4850188.5 4378468.3 5083063.1 4328314.3 4314182.9 5191786.5 4674466.1 4240563.5 3135080.3 4367866.2 4418280.2 3431894.8 2413604.4 3586245.9 3078436.1 3341973.5 1989805.2 3205440.7 4168326.7 4924946 3974962.5 3588613 3755319.7 4137901.4 3927984.8 4131057.2 3887281.9 2720737.4 4233415.2 4908301.1 5044908.7 4786959.3 3104757 4459151.3 4028454.7 4261984.6 4393833.5 3575882.6 3527168.4 4537937.8 2749138.4 4291540.8 5008012.5 4482005.7 4510540 5056588.4 4709437.6 5096042.3 5932932 4821311.2 4907671.4 4983887 3978355.4 4350033.7 3906532.8 4954557.8 4784287.4 5050612.6 5209714.3 3886014 3634255.2 2186314.4 2944731.6 3664859.2 2599092.5 4137588.3 3211977.5 4857433.3 4080961.2 4386865 3260142 4219646 3487274.3 2899316.4 5140034.4 4906898.1 4258256.1 4701631.2 4935159.9 6380689.3 3884762.5 5162585.7 5030272.1 4480103.4 4494933.3 4405179.7 3781225.3 3433705.7 3636347.8 4688218.4 4352591.6 3798467.8 5033474.9 4484907 4972292.7 6200571.8 5501147.6 4607104 4884660.3 5267328.6 5333248.6 4526701.2 4870455.8 4587647.7 5115285.3 3380886.1 3707997.7 3791180.4 4280385.1 4482554.6 3222859.6 3885718.2 3435442.5 3462388.3 4009927.7 3358290.8 4101636.6 2584623.9 3915845.5 4484560.8 4095834.3 4488206.1 3906787.7 5607237.1 5386418.5 4128466.7 4718510.3 3785507 3230400.7 4866306.4 4043566.4 4452163 2782358.5 4250935.1 3790044.6 4793988.1 3299303.7 3239709.2 4896906.8 3874384.8 3827950 5051409.9 3913548.9 2858821.8 5206338.6 3934234.6 3967917.1 4621342.9 4082313.6 5591276.5 4368956.9 1574614.9 4503606 5028668.4 5645442.2 4878567.2 5396778.8 4415700.3 4597333.1 4882685.2 4031105.9 144.9921_290.8 C05823;C19296 3-Mercaptolactate;L-3-Mercaptolactate;(R)-3-Mercaptolactate;13-Propane sultone M+Na;M+Na Multiple InChIKey=OLQOVQTWRIJPRE-UHFFFAOYSA-N;NA 144.9921 290.8 4;4 144.9922_18.2 0 353626.1 364155.4 278599.6 379796.2 368734 349720.1 333744.7 469720.1 390505.2 370285.3 467742.5 398592 457704 409868.3 358827.1 315081.1 313839.7 381462.2 419673.5 349726.8 287240.5 368647.6 396752.8 420677.6 372204.7 408001.8 352810.6 521962.4 399194.4 465527.1 432791.3 357610.4 454891.6 641818.6 509671.3 456312.6 429792.7 471959.2 605684.7 580830.7 498993.7 506966 567061.8 513663.7 601926.5 562081.5 522725.5 539495.3 517227.5 504575.5 293987.5 293752.6 253064.4 361444.1 410787.5 369808.4 402157.7 267938.6 463212.2 346349.1 537404.9 604065.7 453945.7 574748 462451.3 505687.2 446766.5 391985 393918.3 439339.5 638435.7 752175.8 504957.6 387316.9 327553.8 336208 467601.7 456181.1 438271.7 432866.3 445700.5 449048.4 472710.4 486840.4 438389.8 463771.2 439194.3 496864.9 492424.2 529413.6 463089.4 461965.4 451831.2 421768.6 412192.7 460478.8 445646.7 418065.9 407747.2 376037.1 340004.6 356153.4 387879.9 480244.3 478125.5 435145.5 446505.2 459242.7 436271.3 429429.5 456700.2 530256.4 484568.3 413599.4 449616.1 398706 476607.1 472546.7 442957.2 572095.1 349675.1 356727.2 412081.8 519224.5 386829.4 812119.7 429486.4 504525.3 454138.2 444574 506587.8 464454.7 473799.1 531971.5 515183.4 435736.1 817259.2 423570.9 436219.5 420061.6 522724.1 553447.3 423318.3 465411.8 432857.5 337967.1 401786.1 403112.8 342646.3 384697 358011.1 355962.9 357089.2 475027.6 401916.6 435473.2 448137.4 411932.1 362830.1 445827.7 511483.6 422926.9 325109.6 569540.8 750074.7 678736.2 571153.7 594825.3 572849.1 400342.5 426392.4 457694 464337.3 495159.9 424657.1 436889.4 407407.9 458951.1 509393.3 511102 496075 463005 491364.6 431197.8 470592.9 480826.6 482649.3 442866.5 570977.6 564445.2 437737 477183.9 493386.5 502122.1 499565.5 470810.5 742388.9 393151.1 460318.3 465145.5 427983.3 427492.3 459434.8 374629.4 451226.4 449912.7 481120.6 573179.2 615403.7 402740.7 470200.3 555043.9 575366.4 633906.7 549636.6 441846.6 572573 589338.4 564466 440430.2 421054.3 580974.5 418014.8 377394.8 431013.8 383601.2 519592.2 601860.3 417357.8 344260.5 446389.3 497367.6 328412.3 141152.7 402911.8 502280.7 431786.4 483905.4 552901.2 539719.3 444054.1 468111.3 429673.7 365623.1 387529.4 515852.5 144.9922_18.2 C05823;C19296 3-Mercaptolactate;L-3-Mercaptolactate;(R)-3-Mercaptolactate;13-Propane sultone M+Na;M+Na Multiple InChIKey=OLQOVQTWRIJPRE-UHFFFAOYSA-N;NA 144.9922 18.2 4;4 145.0011_99.1 0 4114393.2 4547677.7 3473792.6 1885907.1 3113122 2154933.7 4605847 2820113.2 2145230.9 2123617.1 3655129.8 880389.8 1304734.6 1781325.4 2010596.3 3729926.6 2324873 1792694.9 1052523.1 1324191.7 1935620 2390206.5 2550207.2 2233553.9 4322308.9 3910228.5 1737185.6 1696722.5 2546456.1 1250903.7 2469326.8 1679351.7 1421856.7 3197768.3 1176464 1922558.5 1644688.8 2023903.5 900158.1 1646698.3 2440801.3 2129253.8 1968606.4 1262181.6 2442300.8 1964792.2 2271767.4 4634373.1 2170994.3 5040542 7239437.2 4093242.6 4264641.8 1573510.9 1851522.7 1968849.2 1796759.3 2232736.5 2141986.8 2323844.3 2259524.3 2177493.9 1717598.8 2363608 2167401.2 2413651 1721299.2 1922033.8 2222604 1552074.5 1548707.6 1960784.6 2126273.1 5377361.5 4892752.8 1820978.3 2414867.7 1856109.6 1925458 1568464.6 2491532.8 3073521.4 2139228 1961130.8 1705979.7 2071753.5 2001132.6 1995862.1 1635369.4 2409197.9 1770343.4 1371338.5 2166867.6 2162913.2 1855245.8 2034490 3579985.4 3669832 5414136.1 5526888.7 4192827.9 4652036.1 1863578 1448271.5 959979.8 1614642.3 2279099 2927099.7 2560277.9 2211193.2 3181782.1 2473024.8 2533580.7 3072663.5 2147913.7 2220114 1955132.7 2205729 1472290.4 2084951.7 1876854.8 2422583.5 4095795.6 1943621.7 2212371 3039343 2585756.1 2379573.5 1609316.3 1558917 2169139.1 1787650.5 1781850 1073288 1484390.4 1458146.9 0 2242651.8 2382876.5 1967026.2 1647472.3 2028860.8 1761341.9 2159634.7 3080648.4 6175801.6 5791307.6 3217402.7 4428175.5 7142418.6 909387.6 1922540.6 1334294 2794151.1 2249658.9 1599253.6 2186738.2 1328937.6 2126762.6 2429392.9 2374599.2 1849403.4 1531873.8 2375568.6 3782213.8 1746079.7 2001937.7 2573415.7 2388088.2 1720915.5 2348568.2 1883638.5 4819485.7 1402420.6 1866329.4 2244975.4 1881704.6 1910947.5 2471681 2303763.6 2048135.7 1699313.4 2156760.8 1775300.9 1801093.3 1995789.7 1690843.3 2205232.1 1959108 1929981.9 1665743.3 1713133.5 1965506.7 2076347.2 2627616.6 5552644.8 3302906.6 4173256.5 5683324.6 3938319.9 5541754.1 1948276.3 3515250.8 2218613 2085680.5 2617316.5 1850985.1 2389567.4 1812990.2 1744085.1 2833921.4 1095211.2 1758551.7 2007779.8 2552316.4 1898746.6 2361239.8 1868219.1 1840756.7 2014885.1 2603328.1 5942533.7 4771160.8 2370387.6 2062684.2 2868992.2 2000992.7 1801684.1 1608630.7 1882885.2 1138490.2 1585139.6 1677035.8 4224744.9 1334321.1 1694307.3 2251731.7 1726422.2 1800973.4 1435447.2 2295361.9 1717611.8 2425969.3 2494089.1 2504396.3 1647202.1 145.0011_99.1 C14688 Bis(2-chloroethyl)ether;22-Dichlorethyl ether;15-Dichloro-3-oxapentane M_[+3] Unique NA 145.0011 99.1 2 145.0318_47.4 4195436.2 3531586.9 3245986.4 3263986.1 0 9210120.4 11289406.4 6108114.5 8176511.3 3096145.4 3178489.2 0 2710298.6 6322773.2 4044388.4 3220630.1 0 0 2667286.8 0 0 31168524.2 10424703.8 2098800.6 2682194.8 3150861.1 3198432.3 2724545.1 34507634.9 3206694.2 0 6505137.1 0 0 3040272.3 0 1975359.2 2616066.7 3159307.5 2940893 6656439.9 0 4559004.1 0 3077054 9713157.6 3444793.6 3171790 3269649.1 3115735 3631554.2 4350639.7 3158673.4 3716368.5 5331676.9 0 17675838 19306036.2 0 6926387.3 9814992 14440769.2 3763957.3 790559.8 0 0 4342880.9 0 0 3922007.5 12524319.8 0 2619302.9 12713468.3 3317978.3 3572203.9 0 3057115.2 748745.5 0 10065809 0 5953637.1 2277674.8 2411617.2 3538234.6 1993076.7 3092280 7803040.1 0 9391392.2 8837274.8 7174602 9510787.4 2175631.3 434475.3 0 2696068.1 2242922.8 3309615.9 3424959.3 2764369.6 2529930 3708476 0 0 4126807 2426450.6 886398 0 7216928.8 1547745.1 7510648.3 3857567.3 0 673241.9 3714566.6 0 0 1861773.5 0 0 7511249.5 2277675.2 0 1199130.3 6882498.2 208654.8 0 0 0 26024852.2 9282192.7 1469929.2 15596017.2 24738820 3260401.7 0 1976099.5 0 7376715.7 608894.9 0 5193506.3 8376308.3 2228166.8 4536472.3 3906814.7 4856079 2707395.1 2776416 0 4303528.2 254474.1 0 0 0 5159963.3 4414145.1 9107553.3 832446.1 10433023.1 0 0 5508368.4 19799146 0 0 4545938.9 0 5332816 17223545.1 975241.8 2880539.8 251304.5 0 0 10352110.9 20793609 0 4965917.9 14961838.9 2017387.3 0 683237.8 3211128.1 8056099.4 17406571.6 20349644.4 0 8391079.8 2009512.1 5982052.8 1575261 6915538.7 3712967.7 2311243.5 2392800.8 2563874.5 4159095.4 3926999.4 2669079.2 27058658.4 3247638.5 12472522.6 29820912.1 0 3628391.4 9341486.6 0 2178515.1 1427237.7 3165219.7 0 2803265.9 3111015.6 9380275.5 0 0 914362.7 990817.6 5448632.5 3099051.6 3485307.3 3512040.9 1976653 909248.2 72308.1 10271777 2743475.8 0 2355241.5 0 9553887.9 0 2723702.1 2345580.9 2270610.5 0 2949414.1 0 0 3639180.3 2751196.3 3363044.1 4361115.2 5426125.5 145.0318_47.4 C00018;C13793;C14304;C15606;C17211;C18305;C18310 Pyridoxal phosphate;Pyridoxal 5-phosphate;Pyridoxal 5-phosphate;PLP;3-Bromo-2Z-heptenoic acid;3-Bromo-2Z-heptenoate;(2Z)-3-Bromoheptenoic acid;Furamizole;5-1-(2-Furanyl)-2-(5-nitro-2-furanyl)ethenyl-134-oxadiazol-2-amine;NF 161;12-Dihydroxy-5-(methylthio)pent-1-en-3-one;2-Oxo-5-methylthiopentanoic acid;5-(Methylthio)-2-oxo-pentanoic acid;2-Chloro-5-methylmaleylacetate;3-Chloro-2-methylmaleylacetate M+ACN+2H;M+2ACN+2H;M+2H;M+H-H2O;M+H-H2O;M+2ACN+2H;M+2ACN+2H Multiple InChIKey=NGVDGCNFYWLIFO-UHFFFAOYSA-N;NA;NA;InChIKey=CILXJJLQPTUUSS-XQRVVYSFSA-N;NA;NA;NA 145.0318 47.4 4;4;4;4;4;4;4 145.0353_296.2 0 1044171.1 1844296.2 792142.7 1205985.5 1627326 1026639 1315345.6 1177303.9 1268297.4 1169569 889618.3 1134677.6 1148408 931429.2 824815.4 1179076.5 779671.8 1346111.4 1421681.5 807783.9 582046 777156.9 1036792.3 1295101.8 1171744.6 693854.4 1287345.7 1705153.2 686298.1 987966.4 1489583.8 1719167.6 1528821.1 2031358 773228.6 1501650.6 911758.7 1502098.5 1516831 1948205.2 1450248.1 1571256.6 1140957.2 1870731.2 1122543.9 1250641.9 1209366.4 1155227.2 1692021.6 132164.7 0 0 0 2283813.1 0 919293.4 0 1234068.8 1263161.2 1611912.9 0 0 0 622896 1140525.5 1326428.6 0 862647.3 809986.5 0 0 0 1617992.4 0 0 0 1679205.3 0 656605.1 0 0 0 973396.6 0 0 0 0 1267289.1 0 1032114.5 0 0 1263027.6 0 0 0 0 0 0 0 0 0 0 0 864280.7 0 0 0 1420119.8 0 0 0 0 0 0 0 0 0 0 1722793.9 1164411.6 0 0 0 1035529.2 0 1334917.7 0 0 0 0 0 0 773293.9 0 0 0 0 0 1610125.2 0 579145.2 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 1452522.6 0 0 0 0 0 0 0 0 0 588563.7 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 1208936.6 0 0 1879217 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.0353_296.2 - - - - - 145.0353 296.2 4 145.0438_117.4 5523454.1 4328636.1 8104633.3 7507352.4 1075077.4 6071277.8 4447659.8 3022579.4 3857729.1 3519146.8 5108078.5 5723207.4 3385802.4 5672359.4 4860697.2 4729976.5 1037807.4 5611678.7 4473531.5 5582049.6 5406840.1 4194016.3 3449003.3 5442053.5 5470374.2 6746287.8 7417247 6318595.6 3380506.2 4825779.6 5150663.4 2820126.1 5833073.3 4244161.8 5687356.4 5858998.9 3547938.7 1752562.3 3871107.8 3361535.3 2268734.1 3634481 1888665.9 5835042 7838448 1712547.6 8034573.9 7817197.8 5791290 8095840.3 7616988.9 9444881.2 8943302.4 10402983.6 4188258.6 2025403 2818036.5 5183216.6 3891599.2 4545058.5 3314400.6 2305137.6 4069834.8 4282872.3 4367156.5 5856463.1 3908183.9 4023454.9 4373862.7 5001542.5 4032741.6 4629397 5631212.5 3994350 9622209.4 8682069.6 3882402.1 4455538.9 5545285.5 4973557.4 5144441.4 5225874.8 6238472.9 5461567 4479010.1 4030324.9 4018219.3 5420873.8 4660251.9 2792609.4 3727561.6 3651584.5 2980087.6 2750699.2 5694929.8 4809345.6 4882839.5 7068635.6 6012073.5 10322041.4 9321361.9 10845200.2 6486031.8 2599081 4357765.1 4367397.3 5577337.1 6494964.8 4841366.5 2460251.1 3370031.2 3908344.2 1618302.5 5781172.7 5272159.7 6115386.1 1291416.9 3086959.4 5066421.1 2422041.7 4606207.7 5201998.7 4392913.2 5187987.8 3802809.9 6758678.3 4100958.6 3754630.3 4006063.1 3490122.8 5903151.6 5504007 7150826.7 4759993.6 3823859.9 2760269.3 3296622.8 6632355.4 2925440 8370850.5 5895750.1 4095788.5 6206810.8 6179796.4 5226143 6735168 3334490.2 3134831.6 8431751.8 7425231.3 2591558.9 4027110.5 5974902.7 3569752.9 5365589.3 3223233.9 3762502.4 7004493.4 6699400.8 3212138 5038331.9 4391447.2 2049706.5 7864470.1 3730024.3 7285090.1 3897250.8 7074327.4 3758794.4 4744276.4 7262489.4 3727769.2 1529042.3 2754892 880794.4 3674784.6 5573698.8 6925298.5 3840990.9 5823669.3 6885056.3 6062828.1 5251662.1 4671944.6 8494667.5 6841686.4 5895395.8 5048152.9 7375476.5 6321102.8 4590957.8 5391197 5511927.7 2511443.5 2198243.4 5538265.1 3955504.7 7367978.9 4220615.7 411207.3 3306955.3 7933839.4 3990955.9 2769995.4 4879416.9 3780804.7 7025612.7 3292025.7 1626455.9 5306404.8 3446590.5 2213906.7 3995155.1 5901219.6 4193496.7 5252684.6 4491315 5228046 6255298.1 4222703 5223975.9 4582686.4 12544721.4 7628296.6 5950269.3 6456665.1 4765219 5944474.5 8066086.3 5090330.9 6050516.2 5568599.7 5839610.5 6863364.6 3501228.4 4360217.1 4100401.8 6159548.5 5806987.9 3712280.2 5948318.2 4232076.9 5250641.4 5248363 5507284.5 5176887.5 5159171.8 145.0438_117.4 C03225;C03510;C03829;C06712;C16200;C18012 35-Dinitro-L-tyrosine;L-Methionine sulfoximine;(2S)-2-Amino-4-(S-methylsufonimidoyl)-butanoic acid;2S5S-Methionine sulfoximine;(R-(RS))-S-(3-Amino-3-carboxypropyl)-S-methylsulphoximide;Fluoren-9-one;9-Fluorenone;Phenylboronic acid;Benzeneboronic acid;Flaviolin;257-Trihydroxy-14-naphthalenedione M+H+NH4;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+Na;M+2ACN+2H Multiple NA;InChIKey=SXTAYKAGBXMACB-UHFFFAOYNA-N;NA;NA;NA;NA 145.0438 117.4 4;4;4;4;4;4 145.0438_289.2 1207785.1 1014935.2 1145103.1 1022495.9 1046307.8 0 0 0 0 1083184.7 1189279.3 1112710 946099.6 1354088.1 1397589.1 957569.1 1332507.9 1184786 1168369.2 1050418.8 1084122.4 1624407.4 1361439.8 1355267.6 1607602.4 1119258.6 1225341.1 1592401.7 1381029.2 1524813.9 1828676.8 1679523.6 2070927.8 1781111 1811119.5 1933023.4 1430313.2 1521174 1868907.8 2000965.9 2135973.1 1459189.1 1830471.4 2177852.2 2240374 1844922.4 2207714.3 1871065.5 2018380.7 2647995.1 2314630 1388299.1 894090.5 1783597.9 1360961.8 1702218.3 1241584.9 1847919.4 1682192.3 983820.2 1747985.7 2012837.9 1948602.4 2423861.1 1732509.7 1597709 1253006.4 2042885.5 2107244.4 1523945.4 1708709.9 1702774.1 1538214 1909232.1 2112289.2 2769388.9 1936100.8 1000531 1951943.6 1657361.3 1706319.6 1630455.1 1390714.4 908946 1523908.7 2052891.1 1756258.9 2663403.1 1915879.5 1310079.9 1995457.1 1575450.9 1328697 1369502 1110336.3 1811603.2 2184277.9 1443692.9 731278.4 1222335.8 1824770.3 1587364.6 2048288.9 2215821.9 1708725.5 948700.4 1844146.5 1687831.4 1491481.6 1390468.6 1382754.6 1956071.3 2168223.5 1375977.1 2090059.5 421128.3 1876619.9 1210463.9 1070870.6 1851520.7 1190684.6 1588803.6 2088952.8 1329355.3 1557248.7 1026656.5 1960065.6 1812246.4 1624831 1660928.7 1423306.4 1816531 933569.9 1666560.5 1585454.2 1816312.4 1372997.6 1585168.3 2189037.7 1847102.1 2137892.2 2322834.2 1634058.8 2624798.3 2235258.6 1509650 2401863.5 1044220.3 1578055.1 658808.1 1449992.3 1951973.2 1108814 1971873.8 1322851.8 1488205.7 1856065.6 2207437 2317886.3 1610656.1 1553178.4 2152655.1 1277002.3 1135987.5 699567.8 2266185.5 1214203.4 2033900.2 1016057.6 1816785.4 2384497.8 1749725.6 1757238.1 1173130.2 2032705.4 1991765.1 1874300.4 2105841.9 2073160.2 1600872.5 1503796.6 1695922.4 1748261.4 1671707.2 2199307.5 1995849.8 1663243.3 1338287.8 1814973.3 2036189.6 2158216 1138857.7 1888591.3 2163593.6 1910170.7 2035630.1 1892628.2 1019145.8 1396546.3 1831413.6 1218918.3 1056788.8 1714968.3 784533.2 1829060.7 2110211.5 2133326.3 2095752.3 1481457.9 1808619.4 1808671.8 1885410.3 1544002.3 1981052.8 1601883.6 1671656.6 1979694.3 1450620.4 1912702.1 2352168.4 1629645.9 1095637.6 2207383.5 2061240.5 1710575.9 1812721.1 702561.9 1373098.7 1926390.4 1306546 2181665.1 1350392 1297595.4 1910170.8 488534.3 1209679.4 2125439.6 2126493.4 1989513.3 2098861.5 1893230.1 1602832.6 2214414.3 1867896.1 1638697.7 1724792.1 2256268.8 145.0438_289.2 C03225;C03510;C03829;C06712;C16200;C18012 35-Dinitro-L-tyrosine;L-Methionine sulfoximine;(2S)-2-Amino-4-(S-methylsufonimidoyl)-butanoic acid;2S5S-Methionine sulfoximine;(R-(RS))-S-(3-Amino-3-carboxypropyl)-S-methylsulphoximide;Fluoren-9-one;9-Fluorenone;Phenylboronic acid;Benzeneboronic acid;Flaviolin;257-Trihydroxy-14-naphthalenedione M+H+NH4;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+Na;M+2ACN+2H Multiple NA;InChIKey=SXTAYKAGBXMACB-UHFFFAOYNA-N;NA;NA;NA;NA 145.0438 289.2 4;4;4;4;4;4 145.0496_198.7 0 7396909 6335592.6 6644861.6 6599439.9 7240169.9 7319230.7 7918734.5 8471257.6 8252658.5 12492520 8367678.4 16736389.8 13071490.8 16005375.3 6879116.7 17589855.3 20928010.8 15371606 11010284.7 7509995.1 20275538.3 17334285 18643290.7 27163975.6 7365988.4 12343359.6 8643772.1 14292674.9 25270462.9 29791978.9 29836830.2 32573870.2 28745958.6 27504426.6 11539915 39890977.6 14406225.8 8578564.8 10032669.2 24273968.4 22604533.4 28126518.8 31011788.7 34069341.6 7428833.6 21310666.5 25667514 53945607 31075749.6 39801351.7 5657514.8 14553333.5 17530393.9 13241291.1 12627863.3 23583444.9 23661812.9 3597343.5 3954739.6 9865305.6 8798034.5 21292179.4 10987082.7 8222917 1981602.8 23000910.1 13976228.4 2530107 29777748 30491074.8 21929216.4 20423529.3 35508139.9 28784789.5 33695980.9 12255980.1 20121968.5 15460594.5 10728808.8 9023647.6 12939674.8 18760624.9 25385291.2 18215877.4 45002638.3 40206863.2 31781921.3 12382159.5 41243869.9 13712940.5 11312986 32037896.7 33207836.3 1565695.1 12951591.8 2631438.8 7733716.6 31345784.2 18252045.9 9766044.7 20663843.4 35598360.7 18475523.8 23439421.9 15299721.8 14597342.1 13381538 23502699 17393754.6 8707719.7 24695468.4 17413111.1 28051645.4 3930096.9 7084023.6 11675031.8 16912327.5 20004124.7 22634191.2 32311467.8 22586428.2 16101810.9 25612893 17674948.5 50771779.3 13186962.2 16136303.5 15453521.7 4976018.2 10607266.9 30896147.3 15259364.2 30055920.3 59257373 14985101.3 42616293.3 28724739.1 3742396.3 5223151.1 26578538.6 34569220.3 15561496.1 1503296.7 8922387.5 15444644.6 17518605.7 8955662.4 29053242.8 14540570.8 19970537.2 17390041.5 20188860.5 0 9728817.3 26597194.2 5487537.9 12831614.9 29548864.9 702131.3 12604722.8 8944529.8 76578.5 7383482.2 20283062 25770595.3 13302531.7 9611269 31939508.6 10677281.3 10388893.2 0 16572817.2 29231535.4 27162598.7 27057302 16017491.9 28305276.1 24624358.8 17202338.8 19441758.3 3489356.8 26796126.6 18119806.4 36842817.6 31728794.5 13340533.5 27794682.9 8908539.3 13252263.2 23079250.2 33021102.6 27820668.8 25887500.1 41119728 54163248.8 18274203.7 30312946 36588889.3 27155115.1 16777923.6 53097344.7 11367720.1 24537634.8 12716873.1 26537475.7 0 8076023.7 22396056.9 6093190 10556386.5 27926790.4 21321568.3 14949742.1 6967739.7 32181779.2 16656922.6 19481050.5 35172282.2 16209893.8 18048317.2 23235558.8 34131315.8 20093268.2 10141902.6 2815085 31760708 19194765.4 27666366.1 29680998.7 35520432.8 35692846.5 2751092.2 14860579.5 22653225.8 16034956.4 0 26064698.6 2154831.6 21148485.2 38052799.8 21420327.3 15750058.7 38662663.8 37837572.4 13749648.6 11264869.4 145.0496_198.7 C00922;C01757;C02295;C02930;C19821;C19822;C19826 23-Dimethylmaleate;Dimethylmaleic acid;Triacetate;35-Dioxo-hexanoic acid;Methylitaconate;2-Methylene-3-methylsuccinate;2-Methyleneglutarate;alpha-Methylene glutarate;2-Hydroxy-2-(hydroxymethyl)-2H-pyran-3(6H)-one;Microthecin;15-Anhydro-4-deoxy-D-glycero-hex-3-en-2-ulose;Ascopyrone M;15-Anhydro-4-deoxy-D-glycero-hex-1-en-3-ulose;Ascopyrone P;5-Hydroxy-2-(hydroxymethyl)-2H-pyran-4(3H)-one M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=CGBYBGVMDAPUIH-ARJAWSKDSA-N;NA;NA;NA;NA;NA;NA 145.0496 198.7 3;3;3;3;3;3;3 145.0847_44.3 707395.1 1865567 1815783.9 2259056.4 2658777.4 2486504.7 2509232.4 2953801.8 3189812.2 8092819.1 2436745 2256874 1802874.5 4473812.4 2483330.5 2324809.1 2706942.3 4971507.4 3622117.6 2684787.5 3502875 2625809.1 2400234.4 2664455.3 2709122.3 3838520.4 3156922.8 2453809.3 2984901.2 2495853 3001944 3267306.4 1747130.6 2116159.1 4037621.7 2324333.6 3014577.6 1499281.5 3371584.4 2763655.4 2482923.5 2480279.8 2757883.5 3009481.5 2203888.3 1597776 2958897 2835335.1 2116842.5 2456760.9 3158015.4 3874334.7 6607990.8 5740193.4 2639236.9 2352260.5 2384231.6 2653250.6 1677111.1 1885102 3186822 4196430.4 2832252.9 1877805.2 2931894.5 2774761.1 2875900.8 2026557.3 1776087.5 2664980.7 3768155.7 4060088.1 2130486.5 2389463.6 5074883.3 4329573.8 1990085.7 1701750.7 2641631.6 2963385.6 1532294.1 3006765.6 1832796.3 1823215.5 2748569.7 3089476.1 2745166.2 2070398 1967035.1 2113033.5 2469179.3 2183552.8 2209250.2 2323185.9 2935047.2 2564354.1 1154215.9 3936836.6 2571021.9 3639949.7 3240713.3 4376129.3 4150986.5 2653217.4 2046022.6 1524337.4 3949261.4 1813550.4 2069264.4 2834438.3 3566908.7 2162049.8 3687002 2817916 2452838.3 1783081.3 2320669.3 2795715.5 2667885.9 1908767.3 2501981.8 2972666.4 3046799.4 3087835.8 1878568.2 1919191.6 2716595.9 4987060.7 1882736.8 2689443.1 2303454.1 2177394 3115668.4 3163484.4 2065302.7 1346147.8 3148635.4 0 2092762.7 2295059.5 2886426.7 2193646.8 3124108.9 2070996.1 2581222.6 2005360.2 5738055.8 5368753.4 5728062.4 2252387.3 4617923.6 1273360.6 3476757.3 5835287.4 1782789.7 2886580.6 2040202.9 2455654.3 2000491.1 2719059.3 2172794.6 3264240.3 2033267.8 2147467.8 3111104.6 1829294.7 1363330.2 1859973.2 4351598.3 2135237 1855555.8 2381517.7 2330879.6 5312632.7 1964626.5 3070873.9 3204759.4 2765126.6 1831299.9 2652776.7 4739535.6 2478154.8 2240868.2 2764904.5 3288159.2 3062417.8 1537465.8 2499157.6 2262556.5 3084063.5 5825334.2 2564618 3048075.7 3622124.3 2830430.7 2989362.9 3904161.6 3837664 4226420.7 2942767.9 2880289.2 2992231.1 2899017.8 2643848.9 5625000.2 2979911.3 2023785.7 2141348.9 2784900.2 1791620.9 1215788.4 1772069.3 2326425.8 3722026.3 3325876.9 2442215.6 2784335.6 2287926.4 633690.6 2208067.1 2893082.1 3024121.6 4463528.2 4218452.1 1297254.5 3164475.4 2771415.9 5382841.8 3396770 3028370.2 658490.7 2624347.9 1915308.6 3121847 0 2267066.1 4078320 3046603.8 4611236.5 2911529.8 3015149.3 3658945.1 3088175.3 2663245.8 2129486.2 2374611.1 1169988 145.0847_44.3 C04404;C16590 trans-4-Hydroxycyclohexanecarboxylate;7-Oxoheptanoic acid;7-Ketoheptanoic acid M+H;M+H Multiple NA;NA 145.0847 44.3 3;3 145.0972_290.6 1515520.2 2248395.4 1312186.4 2381096.1 2001540.9 2004184.2 2097098.2 2030825 2178292.9 2543649.5 2515525.5 2548386 1999146.5 2134501.8 1419958.5 1935202.4 2183433.3 1605773.7 1443108.8 2064580.3 1075631.2 2143376.8 1573327.4 2186975.5 0 1362655.9 1713330.6 1818254.4 1950246.5 2026773.8 0 1382672 1281598.8 2145368 1965939.6 1403729 2064042.6 1296435.4 1832698 1510484.2 1962568.9 1382158.2 1986367.5 2022293 1886452 2082238.9 1647379.9 2001710.4 1781638.1 1991952.9 1614328.7 1169513.3 766658.4 1168349.5 2126888.2 1780234.5 1786756.3 1334171.2 2095721.8 2091364.8 2069250.4 2065059.7 1943238.7 2209302.8 2056835.6 2279721.5 2085175.3 1494283 2154731.7 1833154.6 1763940.9 1252546 2084665.1 1975324.8 1508821.1 1176653 1961229.7 1972386 1692202.5 1887687.9 2010277.7 1757479 2038276.5 2160992.4 1806191.6 2338453.6 1975049.5 1178877.3 1967372.3 2027657.1 1768882.2 2157446.8 2623528.6 1920891.8 2142284.1 1762656.9 2045554.5 1863386.7 1830775.6 1377055.9 1385099.4 2006023.6 1839478.9 1678572.7 1781771.2 2015092.8 2249363 1698228 2038891.3 2215179.9 2088335.2 2180171.5 2523486.6 1980985.2 1280500 1534486.6 2114263.7 1939056 2427706.3 1702662.9 2031223.3 1821880 1157185.2 1970158.9 1925067.1 2117733.3 1671890.6 1700709.4 2327045.3 2258371.3 1955016.7 2118412.2 1372517.8 2186433.6 1959146.8 1509331.5 1849918.1 876632 1716164.4 2035814.5 1462521.9 1964117.2 2261125.3 2128350.6 1951666.9 1895940.5 1570374.9 1866430.7 1089991.4 1394673.5 1557670.3 1827640.9 1831312.4 1866616.9 2195258.9 1610845.6 2263419.7 1981499.4 995575.8 2302355.6 1813224.4 1975549.4 1358529.8 1961054.7 2061297.3 2066800.5 1995681.1 2204037.8 2251731.3 2076106.6 2169603.5 1942311.4 2437364.3 1489163.9 1689802.3 2079996.1 1166538.9 1045101.8 1835660.1 1937101.6 1725726 1642197.6 1653604 2192459.3 2032249.3 2136034.5 1755128.6 1954321.8 2124015.1 1689177 2224013.1 1614243.2 2417163.6 2853935.9 1953981.9 2083788.6 1426998.5 1791671.7 1894504.6 2137286 2058322.9 1589008 1593720.4 2587678.7 2319673.6 1807842.5 1947070.8 2078228.6 1852190.1 2191295.5 1924218.1 2324785.1 2556944 2041895.4 1826807.4 1653294.9 2174520.1 1535175.4 1958893.3 2015031.9 1842471.8 1430383.9 1241381.5 1488260 2303943.2 2468892.6 2037909.7 2096941.7 1845941.1 1699093.2 1530983.5 2265374.9 2013642.9 1877356.7 1295781.2 1738297.6 1939343.5 1759671.3 1321181.2 1523716.7 2582077.8 1959682.6 1757664.7 1350135.3 1906953.6 2383062.1 1346028.9 145.0972_290.6 C16837 4-Amino-1-piperidinecarboxylic acid M+H Unique NA 145.0972 290.6 3 145.0985_68.2 3387976.8 3325710.5 4729156.3 5005789.6 0 2134809.3 312331.7 4586889.9 0 0 0 3569393.5 923875.2 1655408.1 0 5525566.8 11721113.4 0 0 1055316.1 8264591 0 0 836845.2 14442772 5455166.5 5016042.9 0 0 0 14033709.8 4586950.1 0 7420627.2 3069668.6 0 865645 15359149.8 0 1084952.7 0 2701058.4 550459.7 947723.6 1512819 0 6394470.8 0 5385047.6 5330841.2 3783781 9612888.8 10060071.6 7619041.2 2748220 2141761.2 953940.6 1215080.9 0 0 11016373.9 0 2033408.6 2452087 10482379.9 0 4387022.7 0 2806567.2 0 0 1205800.3 2991131.7 732857.3 10772594.4 10468782 917466.4 3019121.9 5626906 2436227.7 1359133.6 2402358 5840319.7 2285094.3 658949.3 3872250.9 905969.9 3817088.7 0 0 0 4041728.8 2064592.3 519723.5 2269254.5 4887693.5 15924739.7 5609471.4 6225384.4 9248949.4 7351881.3 8422688.9 7381091.8 7420673.6 1683596.8 1397383.6 782636.1 18263362.1 3677219.1 5175810.9 3219751.4 553419.7 1822807.7 4357449.1 4220455.4 0 7986835.1 8831734 17346996.9 2727528.2 0 10403442.9 2521750.4 4861256.3 0 8577633.7 6319325.2 2350854.9 3791646 4481254.1 1923400.1 1672024.3 0 558443.6 1373422 1489786.3 816325.6 0 2534276 623691.3 0 1574194.4 0 486355.9 0 8456179.6 6040686.1 5889370.3 5526161.6 4151487.9 5383321.1 3443313.6 6168073.1 2293168.3 541000.7 15817188.7 0 2582165 438200.8 2786255.4 4374222.6 1993229.6 3597275.7 1268470.8 2428170.7 0 717032.5 5226244.7 1647027.5 0 814008.1 0 4592279.8 5545891.4 4338369.7 0 4353250.6 623735.6 2391559.3 9858336.4 1916341.7 0 4652069.3 0 2603450 4251112.8 12785708.2 0 2096724.2 17701084.4 622191.7 3445014 5638544.3 3166524.2 13019346.9 9119512.8 6346414.3 7838435.6 3812807.4 4572081 6539379 6323669.4 0 2773786.2 1370220.6 658413.7 2503504.8 0 1960242 18077667.1 7048465.1 6497570.3 2734417.1 3641735.6 8549895.2 5653262.3 2159101.7 0 2065520.4 1292292.6 1366251.8 2067812.7 6252626.8 7594664.6 1134388.9 0 10196508.5 7729019.9 924696.7 3942055.5 0 4875165.7 2047955.2 0 0 1392279.2 2488402.3 0 19461905.9 0 2814565.8 3479987.8 1153526.2 4555664.7 4835195.7 3601418.6 4404924.6 145.0985_68.2 C16837 4-Amino-1-piperidinecarboxylic acid M+H Unique NA 145.0985 68.2 3 145.1013_26 2420993.1 3336319.2 10343327.2 0 3676521.7 4306075.5 3014744.9 4528918.2 4777285.4 5201806.1 11400908.8 4690419.9 3055872.4 3418200.1 4455656.9 3398930.2 2988566 5166000.7 7147866.8 4252993 3731500.3 3837232.2 2283892.3 6547570.9 4805311.4 6127245 8933905.9 4482320.1 4196310 10795156.9 3209708.1 5416254.1 7609078.5 4103086.8 4117685.2 6090720.5 7482934.4 4221801.4 3586224.9 4690354.7 2618891.9 4721597.4 5109589.2 3605965.9 4816665.4 4307901.5 3947953.5 3757537.3 11113603.6 21229898.4 4693805.8 5041221 0 16096791.6 4014055.6 5937521.3 4009318 4852037.6 1942749 4763871.6 5788310.5 6251453.7 5694698 3331423 6624996 3979470 3933230.5 2589933.7 4344002.8 3799525.9 6694285.5 5471547.8 2863061.8 3479613.4 8536023 10931822 2257769.8 3924057.2 3599644.2 3479819.5 4480189.2 3256134.6 4299666.5 4026330.8 4044048.5 4092029.9 4623042.6 3818369 6529781.3 3446632.9 2354716.8 6021485.3 3195224.9 2504066.9 5499476.1 4687731.7 6212844.8 0 17831023.7 5155576.6 3867593.4 4134284 15399741.3 3277615.5 6027043.7 6290133.7 6045727.4 4817245.3 4022363 5100130.7 3405587.6 6929397.9 5377891.9 3784426.6 7929777.4 2459477.8 8947615.1 6249046.9 5455258.6 4712933.8 1943116.7 8514541.4 4478208 19311218.2 3122861.2 5173046.2 3859734.1 3386129.5 4575885 4170649 4101040.8 6552325.3 6460595.2 10100105.2 3815422.3 3708363.9 4185790.3 643521.9 4392913.1 5115314.9 4840685.4 4313848.3 2176404.2 2390832.8 5220075.2 3941028.4 0 0 4653870.6 3222435.2 20549518.3 0 3314916.3 4242475.2 2808997.1 3252894.5 2995572.2 3361561.5 1411181.8 5598460.6 4250237.4 3955176.1 4357897.4 4515160.7 12462251.5 5255648.6 2965973.7 6222192.4 5545454.2 2224697.3 3160566.3 3032172.4 4147294.8 4888965.5 0 5059692.5 7322587.8 3841097.4 7073020.7 5232213.3 5084163.8 4017620 6730760.7 2791560 5415581.3 7834942.5 9023044.2 5257648.2 3993541.9 5468395.2 2903216.6 4255087.7 8721611.4 5651834.3 8781764.7 4997167.2 0 0 5532810.9 5049916.2 5191937.6 0 3867766.8 6925794.4 3076063.9 4363137.9 4764394.8 3702829.2 3072363.1 7222533.5 4179707.2 4740866.5 5596769.7 3170702.1 4958715 2980088.7 5533744.8 5419197.8 3695362.9 4180541.2 3553259.8 4732941.6 7899947.7 11843925.2 6289757.2 4866259.8 7314841.1 3994390.2 5282095.8 4788527.9 5923094.2 4557659.8 3300642.7 5021544.6 2779201.1 3995059.3 2910174.6 5651507.2 9250638 4840163.5 3716023.8 6121562.3 2514883.3 0 22553411.9 4309133.7 3612735.5 145.1013_26 - - - - - 145.1013 26 4 145.1053_61 85993772.4 87259261.7 115359642.2 118388284.8 16500272 23721146.4 24132359.2 109030466.4 17592327.8 32465716.3 15703794.8 82357967.9 38199297.6 25183208.5 30185325 135229989.4 260530273.6 18272441.5 22250608.8 40512457 192267667.5 17199575.8 21597088.2 35412073.2 332623204.1 121697133 121201434.4 21243815.7 19149927.9 15200841.6 306178284.2 106482693 18633787.2 174608755 29628781.6 18031280.4 37777701.4 348420991 19368082.5 40030185.4 16520299.8 79946925 31406848.2 35615044.1 31355685.4 25433198.8 147952944.9 18355887.6 125933153.9 122316468.5 85342003.9 88043086.2 134803225.4 139312850.7 81312909.7 68363867.2 44546232 51415876.5 3647074 0 267448693.9 0 64835421.3 73565776.1 262817066.2 0 110148410.9 0 6145546.9 0 0 53465443.3 99404471.2 35834319.4 145761999.2 146011805.5 45943098 102563967.8 143340030.8 77138274.6 26094959.3 68604029.4 151606452.2 60439716.9 40266439.9 105180609.4 41202106.4 104961855.7 0 0 0 22684531.7 1881676.4 28299733.5 66836002.5 122445489.1 373454402.8 135578676.5 137205549.9 82868926.3 72582387.2 111304507.4 107951986.7 157479633.3 42855312.5 37864176.8 25726498.6 384306789.5 23422771.5 120405174.7 42892603.6 19395550.3 48127599.7 92972043.7 96894867.8 18627544.3 173567710.8 191833019 382063122.3 62955462.7 10108654.9 227689745.7 60771800.7 108796141.4 6272875.5 174938494.5 103496688.8 57007199.8 80454224.2 96922443.5 19974059.2 44748779.3 21568210.5 21434163 22639383.6 41387711.2 21655562 4342919.9 59140062.7 20322711 7198226.8 20945363.6 11596950.4 15983322.3 8043647.5 185253460 120233284 123071034.6 61856541.5 55886723.4 111517487.9 75218919.3 125415851.4 48157499.2 21348024.9 331186566.1 3649006.3 16622799.1 17235291.9 11588419.1 94801274 20358062.9 77273099.4 26433695.7 60457304.4 11747440.6 22503766.8 103938849.4 41607289.1 3768303.8 22267508.5 5500884.2 97590049.5 115159584.2 92461768.6 0 92291665.1 13273344.1 55645876 209410532.4 48260961 8241966.7 99875372.3 0 57844230.4 88217923.8 268269043.7 5909400 48729905.3 363816180.9 19554687.3 79367801.3 125496772.6 66278464.2 263051455.9 194482972.5 135537346.8 132627349.5 66092165.4 73838423.6 111678543.9 106852426.8 14711036.6 30188811.7 30609708.1 13855434.4 23618715.5 13723501.5 44513423.9 388775636.8 151396461.6 144228303.1 66045440.9 81080661.3 182957741 35119617.6 48638301.2 9101680.6 49926413.7 31712663.8 35064040.5 26269311.4 114526027.1 114269868.1 33598323.8 13731583.2 220357017.1 165447069 22020070.8 94263216.7 8448709.2 108761205.7 46851304.9 24496179.7 38418227.2 33909135.4 57108491.9 13396908.5 415186945.8 13004103.6 62766720.3 74432288.5 31127031.7 105126494.8 105544006.2 75416107 98516078.3 145.1053_61 C04114;C10172 (E)-4-(Trimethylammonio)but-2-enoate;Crotono-betaine;Crotonobetaine;Stachydrine;Proline betaine M_[+2];M_[+2] Multiple NA;InChIKey=CMUNUTVVOOHQPW-LURJTMIESA-N 145.1053 61 2;2 145.1084_28.7 2449995.9 1130849.2 946649.3 3632377.7 72596.1 57635.1 71303.1 3282072.4 144897.4 7037148.5 1810936.2 753757.6 9587427.4 34413.4 54424.8 4215367 7640833.6 70545.1 54884.6 30105.4 1671338.9 58299.9 71451.5 75108.7 9562203.5 3347027.3 3325292.3 58108.9 2384942.9 66206.8 6099648.1 2066530.6 60319.7 49761.4 58789.1 81119.8 59414.3 6623504.6 49356 10564884.2 81054.1 52453.8 41825.5 50198.2 36414.7 35612.9 4032331.9 2549754.6 2474490.8 3600958.4 1397799.3 355604.1 1765268.2 1174562.3 1363719.5 652497 216781.4 839080.5 217712.6 208127 3615756 220151.2 698992.2 682440.5 5105214.9 203371 2211860.7 202793.1 211762.8 220371.8 225801.9 272743.8 255368.9 214288.8 3365282.1 1795491 214207.5 204764.2 1829128 1146698 206812.2 258510.2 3698194.6 625588.4 13910534.6 299141 207498.9 1896416.6 215304.1 2564290.5 196385.1 8963236.9 6452861.7 10234629.4 1646279.3 1929308.1 6695159.2 3429453.9 3220469.8 907276.3 456617.8 2213057.2 2641407.2 2013205.3 1149935.2 2424.4 18256.4 7609048.8 2037.6 2258599.5 711515.3 12122.6 5368.3 2910430.4 858176.9 0 5098189.2 2375618.1 6514177.1 1159457.1 0 6898899.6 697751 1186387.3 0 4835771.8 2206536.7 551024.8 2637772.9 2186993.7 0 0 0 120193.4 10891290.2 187432.9 0 134049.4 229019.1 10734590.8 0 102530 0 0 105057 6149953.4 3799520.1 2112567.8 0 114537.5 2297992.5 465337.2 2999429.5 161761.7 118348.4 6588170.6 105072.4 88122 95530.1 0 1441366 104979.3 118559.4 8721574.5 666240.8 7741950.8 0 2639918.2 286973 7306639.7 91005.8 134684.1 2148309.1 3007042.5 1529468.6 112356 2222185 106219.3 1288655.7 2710957.4 0 0 1583588.9 0 450531.3 818498.7 3403877.6 146849.1 15135698.5 1315344.3 103087.4 2016070.4 1590646.4 1072679 4341962.9 3313391.9 2818834.4 2188403 379401.8 1007088.2 1996545 2974463.3 251830.3 230710.1 10673376 237810.7 199981.5 210199.6 0 10126442.8 1546342.4 2709426.9 227489.4 1422730.5 4948852.1 221682.7 626306.1 242843.7 221301 190006 224179.5 208586.1 2225543.3 3308972.1 335109.7 219391.3 6223953.9 4474352.6 231214.8 1288751.8 227133.4 2151061.2 500305.9 0 383801 208005.6 474358.8 5768325.8 12048998.6 231181.3 318289.6 1926214.6 193132.7 2740155.1 2352221.3 841766.8 2070260.7 145.1084_28.7 C03078 4-Guanidinobutanamide M+H Unique NA 145.1084 28.7 3 145.4761_119 3108260.4 6063356.4 3823760.3 4275405.4 4923437.4 6239420.4 4548741.7 3405516.4 4214984 5305496.4 3677830 3866085 4349288.8 4295921.4 3621792.5 5224888.8 5359447.7 6009611.6 4134080 4399694.4 4111311.2 5382547.5 6584734.1 5650125.6 5772353.4 2939219.6 5496347 4377392.4 4576348.5 8150249.6 4667411.1 7186282.5 4894448.1 4380227.6 7580904.5 4292028.2 4343006.2 4458964.4 3053526.2 3575325.4 4400407.7 5557849.4 5263178.6 4394984.2 2951577.9 3978769.7 3829699.8 5335594.8 5212242.5 3735331 6152008.4 4790641.2 0 0 4668543.4 6396130.9 4463119.9 3754722.3 7990095.4 4355359 6082142 4945119.6 5389648.4 4540247.3 5648066.4 4539918.3 6624053.8 3880007.6 5930031.5 4690252 4929151.2 4287066 3513991.2 3499138.8 0 0 4275767.5 3215083.6 3088603.8 4044124.1 4128161.8 4211323.2 5232147.9 4249810 5881634.9 3371686.8 4408622.9 4722898.2 3864092.2 5929133.8 6339261.8 4193775.1 3196998.1 7550602.1 5249556.3 3195888.5 4091900.6 4130871.7 5496524.7 4736648.9 5399951.9 5282550.1 5088942.8 3837148.1 5204025.1 3259368.2 4366786.2 3378307.4 8719468.2 5733698.9 5805529.1 3952637.7 2957322.1 4741345.2 5936558.6 4339701.1 3887561.7 4593953.3 3400400.4 5084596.4 6485444.4 4205083.4 6363874 3273917.9 5171448.1 4888165.1 6770148.1 4698126.2 4881593 3470176.6 5037169.7 3962116.5 4546718.1 4543553.9 5515344.2 4485460.6 4570750.9 0 5332955 3856695.1 4876336.2 3611359.9 4220025.8 4247366.1 5571724.1 5931793.3 4781756.1 2883593 4345957.2 7941406.2 7292418.5 3908861.3 6010178.6 4555168.4 5242199.3 7125255.2 5774673.9 4238959.9 4929804 5592936.4 5557562.1 5696697.3 6074725.7 4224952.6 6579063.7 5683118 5510490.6 3691023.9 4620823 5726251.1 4489021.9 4732912.2 3745797.9 6771783.1 3237110.5 4371406.3 4284473 2585680.3 3104807.6 5275349.3 4056757.1 3337548.3 3556493.4 4285156.8 2775717.8 4674580.5 3710287.5 4328282.9 3259699.8 4752371.9 4505092.8 4343837.1 4135000.1 3342570.5 4588540.2 4503269.6 4340924.7 5836394 5682015.3 7194502.3 5973816.7 5781858.8 4545700.3 8572833.1 4374648.9 4204437.9 6895100.7 3975119.6 4131428.4 4395744.3 3157500.9 5142213.4 5514039.4 4361006.6 3482679.2 5098562.3 4478390.5 3976450.3 4572787.1 3250773.2 4686374.2 5441650.6 6708413.6 6414528 3414727.2 3673890 5466303 4198707.8 3452751.9 3950256.5 4947438.2 4303145.8 3205283.2 4615535.9 0 4413028.1 4316077.2 3271278.2 3688949.4 5470713.9 4175515.2 6573589.4 3215224.2 4756077.9 3895656.5 4788860.1 4723453.4 145.4761_119 C13377 Mercuric chloride;Mercury(II) chloride M+H+NH4 Unique NA 145.4761 119 4 145.5587_98.9 619468.6 2772956.3 1804598.6 0 646491.1 1605835.1 547155 442430 0 0 1200447.6 825833 295327.4 1130036.7 1233159.4 871425.4 3553221.8 1308344.4 1198297.6 173187.3 1602650.6 1552667.5 486035.2 2151350.5 2248232.9 0 0 0 1759383.6 0 650881.6 438197.8 499154 0 669881.2 2872504.5 672307.9 394466.9 2129385.9 742796.4 597335.4 2190516 513636.8 509408.5 932407.6 769429.2 793990.1 749524.2 810195.1 0 2168260.2 2308987.3 0 0 771830 461653.9 759089 986539.8 727128.5 676805.2 1136484.1 730254.4 874354 767984.2 1075086 709456.5 1636273.6 717173.9 803216.8 957775 0 681081 862568.3 813777.7 0 0 658346.2 1039237.8 926074 471987.3 599839.7 1040185.3 1194189.7 762554.9 915187.4 556508 2219733.7 1125698 3654352.9 3491959.7 933060.3 3491439.4 948852.4 524604.4 1049212.5 1621441.1 553080.2 0 896929.1 1264967.1 2079975.1 0 0 0 563798.6 1836434.8 1123231.8 540130.8 490028.8 1084552.4 639233.8 702588.9 1045156.3 1376185.2 0 1090399.6 582143.6 429959.1 574484.1 0 1206673 2616110.5 657595.5 663676.8 1351541.4 406223.3 1184353.5 640025.7 0 978760.6 959512.9 0 849869.7 563968.5 575849.2 522795.7 668343.2 0 1050247.1 1232394.6 1136858.6 1363737.1 1020909.3 1072080.7 895548.6 1642570 2202390.5 3275873.2 2894779.2 0 3932651.2 0 559174.9 1164180.9 702481.7 0 2144896.4 1269892.5 645368.1 779295.6 0 1760354.8 0 1021930.3 0 899005.2 951862.9 739930.7 0 1346664.2 900926.6 1237952.8 0 1129996 953565.3 791375.4 842431.6 721946 676503.7 1351812.1 1221791.3 1608632.2 757181.6 1416350.3 1135274.1 816083 0 0 771219.6 1009902.8 1009959.3 1164633 678629.1 4914648.3 850916.9 1131666.2 981727.1 850186 1956789.7 1969613.1 0 1995671.8 699083.6 466547.4 2537259.2 872749.2 3159748.1 1507193.4 839930 1092500.1 1011436 638330.2 0 513775.1 431177.3 1327292.2 1471932.9 733835.2 1003232.3 611030.5 1109228.6 563836.1 0 0 555604.4 1017280.5 1846903.9 523910.4 587390.9 688625.4 636697.2 652605.5 850049 899206.1 0 2242719.6 3005958.3 0 3404821.1 463267.4 1478716.6 214349.1 626843.6 971362.6 1242771.5 862935.8 1014154.8 145.5587_98.9 C05253 2-Amino-4-oxo-6-(123-trihydroxypropyl)-diquinoid-78-dihydroxypterin M+2H Unique InChIKey=KQZRTOGFDRQBSR-UHFFFAOYSA-N 145.5587 98.9 4 145.5766_98.2 670902.1 1001341.5 0 0 0 1541648.2 0 1032657.5 0 0 0 0 1149213.6 0 0 0 646218.7 1761655.5 2747653.5 2192567.9 0 1387418.1 0 1067831.6 1170324.7 0 0 830228.9 1020182.9 643180.3 888736.5 749427.2 0 0 0 0 0 0 0 0 0 0 1949602.6 5867648.3 0 0 0 0 0 0 1511869.4 2942108.1 0 0 505986.9 607933.6 1334548.9 0 0 404592.4 1103439.8 2624843.5 592385.3 526085.7 947674.8 942810.8 287938 630204.2 0 1366110.5 1505134.5 986302.1 0 538650 0 0 993117.2 0 0 2921562.9 996191.8 4728298.2 0 2211477 0 1303422.4 675851 0 1147601.1 504462.4 2615292.8 0 1499793.9 0 0 0 916811.7 0 0 1328817 261227.7 0 0 62335.4 1124861.3 0 0 1028995.3 0 1207120 2055914.2 1221907.9 1871121.6 0 896108.9 0 983810.7 840101.8 0 0 0 0 1185511.5 0 0 198857 0 2221665 0 0 1159551.7 0 881034.4 89433.6 1561026.3 2424655.5 0 0 2260719.9 0 1995797.3 0 0 0 2250731.3 0 0 2053807.2 1342974.1 1243793 0 0 0 0 0 0 0 0 0 3945707.6 0 0 581942 0 0 299243.7 0 1943373 0 0 0 0 0 1242692.5 0 0 1030436.5 1152663.7 1249208.5 0 1339698.5 0 0 199519.9 0 3817984.5 0 502356 1124115.3 0 0 839087.5 1547175.5 0 0 0 0 0 829978.4 1026568.8 0 987466.3 0 0 572514.8 0 1068425.9 1665952.8 816111.5 0 973963.2 1012045.7 610297.9 886351.2 970530.5 0 0 920150.8 0 856075.6 0 1033945.3 2277018.6 1374206.1 791492.6 5779733.7 1205798.4 832935.5 0 0 0 0 0 1084207.6 0 0 1402498.5 4430537.9 0 0 795448.9 0 0 0 0 962593.5 1090444.3 145.5766_98.2 C07423;C19843 Pentobarbital sodium;L-Asp(4-L-Arg) M+ACN+2H;M+2H Multiple NA;NA 145.5766 98.2 4;4 145.5892_88.6 0 0 0 0 0 0 598318.4 0 0 512423.6 3729812.8 0 0 0 1564177.5 0 0 0 882331.1 0 0 0 0 2608483.4 0 0 0 0 0 815114.2 0 0 1258207.5 0 0 1384081.8 0 0 0 0 0 0 0 0 556842 0 0 0 0 0 0 0 0 0 621851.2 0 1106783.3 516524.9 941506.4 0 0 2421183.5 0 507310.1 0 0 0 0 1173345.9 0 1486740.3 849504.1 0 1235808.1 0 0 670277.5 0 4235535.6 0 864886.7 0 0 0 0 0 0 0 0 0 0 927972 0 645580.7 0 0 788035.3 0 0 0 0 0 0 0 0 0 0 450356.4 0 0 0 0 2122360.8 0 3008682.2 647084.6 868291 557442.2 829719.6 0 522779.9 611188.3 0 0 0 0 0 0 1326154 0 876664.4 3211619.7 1382312.1 0 0 3427532 0 0 0 0 0 484445.7 620337.1 0 0 0 0 0 0 0 0 0 0 379947.8 2943052.1 0 0 0 0 0 0 0 0 0 610798.9 0 973412.3 0 0 0 0 0 0 0 0 666831.8 0 0 0 855283.6 0 0 0 0 0 0 2026088.6 0 0 0 0 0 0 0 2809373.3 399285.9 0 0 2427588.9 0 0 0 2129950 0 0 1705889.1 0 0 0 1198685.5 969963.1 617882.3 1227291.3 0 0 0 0 0 0 0 0 4783900.5 0 0 0 800444.5 990821.3 0 676431.7 0 0 0 0 433879.9 0 0 684028.7 0 874259.2 0 1502254.8 0 0 0 0 0 0 145.5892_88.6 C02852;C07708;C12067 N-Ethylglycocyamine;Miglitol;2-Deoxy-2-dimethylamino-alpha-D-Glucose M+2ACN+2H;M+2ACN+2H;M+2ACN+2H Multiple NA;InChIKey=IBAQFPQHRJAVAV-ULAWRXDQSA-N;NA 145.5892 88.6 4;4;4 145.9546_91.1 321339.8 536414.5 424604.2 653943.4 469870.2 566065.9 1158695.5 756115.8 1466089 550119.2 1175814.4 975187.5 1028548.1 813383.8 960666.9 645360.1 450050.3 1015463.6 1176144 1068648.8 680849.4 1179889.4 762189.5 812899.3 1164470 183294.9 708385 1174992.4 408750 714330.1 1432514.1 1204310.5 999141.2 578806.9 1199747.2 546618.7 784199.7 684164.9 1485132.1 736180.8 836334.8 1024912 951053.7 984818.8 895982 1206108.2 1041053.6 539608.8 622964.9 331100.6 27072.8 0 0 0 64494.2 813260.9 360422 1082444.4 657341.4 427936.2 708159.6 1255215.8 1494236.9 835148.8 561816.7 386274.5 940488.4 813837.5 1421585.2 1182960 1170709.3 1152009.5 914892.3 1196703.4 0 0 549625 878839.9 946646.3 1586569.6 780404.7 416199.3 713296.4 909445.5 630365.7 1080847.2 1010813.4 717313.2 986285.7 361483.8 981640.4 628632.1 1011825.8 711769.7 777652.9 973002.6 1558347.8 575052.6 0 0 0 0 0 0 683658.9 1401005.4 1013989.9 1521596.6 1033744 0 1153807.1 827107.1 1739541.9 845218.5 929798.7 661866.5 580057 754258.9 866868.5 744494.6 817970.2 426419.4 533834.2 293745.8 1250307.1 355629.4 375404 901519.4 662527.5 851812.7 339156.1 507975.5 1265315.6 1024422.7 752303.8 873589 1367143.6 514322.4 697394.3 630372.6 872390.7 610915.5 751903.6 693517.5 1048031 1107034.1 0 142040.8 0 0 88294.2 863048.1 888795.2 527983.2 1026370.3 638783.1 906295.4 741194 702920.5 529638 805447.9 1177318 692562.7 546700.9 534851 1117172.5 731175 816087.2 874500.9 1075970.6 899233.4 736783.7 478986.5 90181.2 513503.3 1443868.2 1560329.7 744626.6 416486.2 758506.4 569548.2 462926.7 631178.6 1081873.7 714950.6 625186.5 1024444.9 953486 1150659.8 678615.9 947360.9 649628.2 1202909.3 911574.5 1807491.9 941516.8 335180 0 564621.2 0 0 0 0 1137667.8 993259.3 704810.2 896126.7 238600 868056.9 1187154.5 780969.4 800249.7 1626731.7 1223659.1 1564715.3 668845.2 1519703.4 529246.9 1227159.8 399868.1 802182.6 486486 0 0 539622.3 570332.5 702052.6 1415224 749855.4 635969.4 636230.5 562293.8 979754.4 468035.6 254214.8 425362.4 950570.2 1041331.5 587008.6 812916.4 764394.6 760580.3 1012073.4 1015024.5 685896.8 915170.3 1081515.7 145.9546_91.1 - - - - - 145.9546 91.1 4 145.9806_91.1 657839 721904.9 587850.4 545406.7 841287.5 822440.6 1519232.7 731729.3 1051663.5 768688.2 827368.3 655274.2 1103656.9 1148185.4 564436.8 705082.2 637498 748755.5 773013.1 914277.7 1197485.3 857223.2 661022.6 838139.8 781493.9 537477.1 348127.1 839558.5 0 553868.5 566011 680285.9 552437 756928.1 886683.5 645791.5 614388 655149.8 557292.2 716710.2 766389.2 1042909.3 823121.6 572072.8 621093.7 618814.6 787991.3 512185.5 762231.6 545830.6 0 0 0 0 0 667569.4 657134.3 830715 739966 0 721419.8 1136103.1 0 1159891.3 0 0 385679.2 720699.1 0 566560.6 0 901640.6 443840.5 863543.7 0 0 0 0 864107.1 850815.2 0 0 0 616887.9 608992.6 524283.4 522659.9 927928.6 0 697748.1 641707.1 443297.6 903337.2 441931.4 915659.4 742485.5 950551.9 548002.5 0 0 0 0 0 0 464468 1161324 1147487.3 773356.4 858566.9 978928.5 860049.7 996601.5 422523 509814.7 817391.4 1039395.7 914767.8 811226.4 813273.9 659263.9 456136.2 722688.2 561332.6 565131.3 620861.1 477259.9 954146.9 706521.7 637603.5 609472.4 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1100676.2 1796849.6 2539180.5 1315960.7 976966.5 488060.9 1309610.2 1539682.4 2298062.1 1125912.8 0 286916.7 2308235.1 968032.8 1604411.4 592434.7 1662287.3 587755.4 1162693.6 1761588.9 2305884.5 1636115 1982292.6 4973980 1002602.9 3356972.2 0 1228284.2 1237590.2 1066192.4 1015767.7 2163339.4 643611.7 1041255.7 767064.2 1564203.2 808751.3 1704793.2 5569657.2 637957.2 711931 397640 622467.6 1237255.8 1742715.8 883693.9 1312234 814052.3 1763442.9 1180859.2 1700949.8 1102848.8 2672381.3 1310148.9 1322271.7 913963.5 1638959.9 1121299.7 1735869 533929.5 2040864 487479.3 0 568334.7 500656.7 1948979.8 567584.5 2864762.1 2714101 5617770.3 1130178.7 706443.3 0 1100479 2116600 1438342.9 807185.4 950115.2 1295853.7 1284108.2 0 1625893.6 4031060.6 1278185.6 1283868.7 1257685.7 4554972.7 1366686.6 993947 1858065.3 2371012.8 4402846.2 1242928.1 894106.5 1990786.1 1773491.3 1077118.1 0 1770264 859143.9 0 799452.4 547064.9 1674571.8 0 2114726.1 908889.8 1465607.1 7909378.1 1006892.1 755362.1 1103232.4 1774713 746599 2298300.5 999796.2 665791.9 2256244.1 1096830.8 1566427.3 1970902.3 1275119 1453399.2 725927.9 1362282 1125463.3 1326055.7 1168249.5 1868390.6 820907.9 836340.5 1276183.1 3241177.1 1198981.2 1572116.4 1081497.2 950008.4 0 1256714.8 2104936.2 675591.1 2552478.3 1272967 1551507.2 1502653.3 8009777.2 1349354.4 1801272.1 1521539.9 926543.1 1860280.6 571702.7 1044290.9 1222001.5 1182883.7 1947821 381953.4 2496438.4 1960481.5 0 0 818800.5 5700362.7 1692247.2 1368664.8 899189.5 1055351.1 3109108.3 146.0208_98.1 - - - - - 146.0208 98.1 4 146.053_19.1 0 0 0 0 0 0 0 0 0 0 0 0 413797.6 421158.9 410072.5 440433 436876.6 439279.7 451647.6 420330.5 426151 457857.3 495642.6 500254.7 581126.1 490671 463295.3 555948.2 577756.2 591873.6 590620.4 582433.7 608339.8 633677.3 590857.4 635160.8 607061.6 638593.8 647707.9 640795.5 658795.4 657494.6 629334.2 675597.6 692844.7 692315.9 699090.6 756697.7 687966.9 703620.9 718785.9 564269.7 459032.4 405888.1 465156.1 441380.2 388379.1 433309.9 411945.9 511598 473267.1 469368.8 506992.4 521576.8 605904.1 594827 623753.7 611202.1 636568.7 772746.4 710072.3 746169.5 559372.1 672016.9 557409.4 643026.6 570236.5 665511.3 718583.1 769376.3 748423.6 603028.7 565247.5 669184.2 640448.4 658096.5 664782.1 747894.5 535595.2 784985.7 679494.7 663748.6 818182.2 784538.2 746808.8 699251.9 673435.7 694269.4 592455.1 736399.1 630362.7 584812.9 536148 548395.6 598302.3 535699.1 663982.5 563094 612682.3 541185.4 676198.3 607019.2 744484.3 616781.7 413497.3 664247.4 600220.8 597253.4 644558.7 780139 627914.8 741590.1 625938.5 588459.9 628742.5 598816.3 369380.3 590510.6 573130.7 600389 637374.2 557733.4 571185.2 603970.5 636365.1 657966.8 640134.9 988445.3 763500.3 645491.2 709332 772456.4 617416.7 610184.4 623631.4 598414 836985.9 641500.1 931812.9 817782.1 850888.3 661796.4 810522 593258.2 855700.1 643042.3 560005.2 584819.8 827919.5 616660.2 643238.7 568479.9 514073 634952.8 515685.3 458273 530465.8 592524.5 574286.7 577986.7 613170.5 577851.6 533941.9 502326.6 498818.6 629466.8 652026.8 613274.6 560944.5 634032.7 529418 560210.8 633916.2 567154.5 726966.4 890360.1 858846.5 511045.1 799783.6 595611.6 582517.8 712586.2 805734.6 630379.6 684603.6 711181.2 562526.1 724941 794332.4 684620.7 579824.9 470258.6 624400.6 559415.1 626209.8 864709.6 555522.4 640161.9 589957.8 623269.9 618827.4 706681.4 597599.3 636801.8 639145.9 596127.1 590276.5 760044.2 662689.2 668206.9 647432.7 649077.6 707113.2 614449.4 672497 598833.7 698116.6 602362.7 764663.8 664237.5 608305.5 611697.8 688200.7 648834.1 949065.6 580638 720262.3 604001.2 622821.6 536261.6 1123010.7 555234.1 613025.5 545405.4 542074.4 589709.1 692458.5 146.053_19.1 C03414;C14213;C17210;C17212 N2-Malonyl-D-tryptophan;Aurin;2-(2-Methylthio)ethylmalic acid;2-(2-Methylthio)ethylmalate;3-(2-Methylthio)ethylmalic acid;3-(2-Methylthio)ethylmalate M+2H;M+2H;M+2ACN+2H;M+2ACN+2H Multiple NA;NA;NA;NA 146.053 19.1 4;4;4;4 146.0603_98.5 12618977.9 12013629.6 14317326.2 13659344.2 13308226.4 5851382.4 6892638.4 6427752.9 5841359.2 6885782.4 5801108.3 6078125.9 7725523.1 7655245.9 6111493 8275140.2 6645510.2 6570053.8 5663085.6 6345934.3 6492489.2 6048798.5 5780499.6 6251402.9 5666459.8 11508233.5 11387529.3 6057427.7 9828998.9 5444154.3 8867878.4 7039116.5 6290622.1 7141085 9958013.8 6070944.2 6826552.1 6834307.6 6325741.1 5888637.7 8353032.6 5224430.1 7149550.1 11768568.8 13585659.9 13329589.4 16537914.1 13762522.8 9778945.6 9168736.2 34665519.7 28157010.9 19107960.7 18365888.9 7648501.4 6606089 8478324.2 9214830.6 6949106.7 7324204.7 8994468.8 6661896.7 10081526 8473938.4 9413699 9350943.3 6286857.6 6285923.5 7897363 9946852 4656133.5 5433870.8 6813328.5 7449597.3 19698369.9 19069793.8 7405440.4 11082644.5 8005530.1 8311906.6 7453939.6 11864493.2 13660728.4 8280275.7 6573570.5 6523465.7 5463244.1 6550113.7 6094937 3939464.8 6231919.8 5256948.1 5084358.6 8830721.4 7206662 7013048 7347153.8 12418239.8 11968092.6 19138655.9 18389749.1 12606699.5 11950835.3 6335198.5 6834036.1 7813953.9 7555620.7 7832579.1 8360912.3 8684053 8389672.1 8409224.8 7775101.9 9301079.6 8233178.6 6821109.3 7211034.2 5498628.3 7550953.6 6528330.3 6295847.5 6625235.8 5074399.4 11857345.7 8752697.2 5991175.5 10849795.6 6834180.6 6316685 6848211.7 6105735.6 5580431.5 8367745.8 8388558.1 4192797.2 4918537.8 10666545.7 29328689.5 8712331.8 12335668.5 10047125.3 5556773.2 9498983.8 6270691.1 8696083.2 9887326.1 20075549.9 17816633.9 23319838.3 13720822.9 24070053.8 8130335.9 5284327.3 2069790.2 9914768.7 4079250.9 3615042.9 5831834.3 6516000.2 5180152 7795560.3 10909705.1 7631773.7 5115489.8 6951165.9 12551897.3 11597739.6 5461370.4 4300790.9 6386175.1 7274605.8 9816568.4 5268674.7 18630904.9 5939146.4 5849131.2 9008047.8 9538881.4 5645241.4 16503820.7 8033335.2 7501811 12711639.4 7354242.1 6288546.8 11370318.7 6878400.1 4546135.9 9818270.4 17875556.4 10371526.5 7169660.5 7668221.8 8782535.7 4352370.2 5310560.3 18117468.1 12426998.4 15200209.8 26361923.4 15455410.7 14439307.6 6926404.3 3985389.3 7450656.5 8222350 6619513.4 6583541 7736130.8 7508132.6 12613892.3 10854982.9 10324158.2 7572017.2 7843855.5 7807987.7 11472585.4 11793430.4 5703928.9 6955784.7 6749386.7 7017262.3 21345595.8 21470177.8 9396278.2 7431549.9 7027712.5 6984734.5 6253619.7 7196209.8 6472273.4 4027446.1 5361266.3 7506848.9 13622483.4 4298261.5 6638489.4 6832938.6 5269456.8 4605429.5 8378065 8876745 6070921 7563428.2 7239142.8 11543659.1 5909254.1 146.0603_98.5 C02796;C06324;C06338;C06343;C06415;C08493;C19434 3-Methyleneoxindole;Isocarbostyril;1(2H)-Isoquinolinone;Isoquinolin-1(2H)-one;Quinolin-2-ol;2-Quinolone;2-Hydroxyquinoline;2-Quinolinol;4-Hydroxyquinoline;Quinolin-4-ol;2(1H)-Quinolinone;Quinolin-2(1H)-one;Indole-3-carboxaldehyde;Indole-3-carbaldehyde;8-Hydroxyquinoline;Oxyquinoline M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;InChIKey=OLNJUISKUQQNIM-UHFFFAOYSA-N;NA 146.0603 98.5 3;3;3;3;3;3;3 146.0635_32 10700428.9 0 6845743 6801460.5 0 3805323.7 0 4578386 0 0 0 0 0 8368943.5 0 5091285.7 4496100.9 0 0 0 0 7265211.2 0 0 0 6994965.7 7043827.8 0 7652198.1 0 4904242.5 9112111.1 0 0 0 0 0 0 0 11950071.7 4101003.8 0 0 0 0 4558486.4 4617682.3 9340913.4 6756124.8 6995590.4 0 0 231326.4 715225.4 59098987.4 0 334329.8 0 0 0 0 0 0 54611839.2 0 0 0 0 0 6394282.1 0 0 0 44919542.5 765274.3 2308335.2 0 927944.1 0 0 0 0 0 0 4444314.1 0 0 0 0 3171606.4 9051500.4 0 18431460.3 26984934.6 0 1430645.2 6208487.3 0 0 0 0 0 2568608 0 0 0 0 79862673.8 0 0 0 4976211.1 0 4149933.5 0 0 0 13816.3 82354356.4 0 0 0 0 0 0 0 0 0 0 0 0 10932824.8 5871837.6 875578.5 0 7566391 0 0 0 1310817.5 0 0 0 5755235.2 0 0 0 0 0 0 0 0 0 3726922.3 0 0 0 0 0 0 0 0 29831456.7 62231542.2 0 0 0 7417267.7 0 0 52491240.3 0 0 0 0 0 31671985.6 0 60554662.7 0 2974971.8 0 11388867.8 0 0 0 0 0 57464783 0 599354.6 0 0 0 0 0 0 0 0 0 2208581.4 2260555 0 2546836.8 2131619.8 0 0 0 1946388 3038471.4 1987659.7 2391060.3 0 0 0 3663080.3 1927744.8 6164424.1 2032791 1629680.9 1821406.3 0 2208632.1 2202763 1541295 3182786.7 0 0 5197072.3 1856454.6 1438313.6 2805466.4 2146577 5668799.3 20344359.2 1995776.2 2335071.7 0 3492909.5 1747296.5 201199694.1 0 1883562.5 2310016 2254772.9 0 2657446.7 146.0635_32 C01136;C02147;C04421 S-Acetyldihydrolipoamide;6-S-Acetyldihydrolipoamide;Dihydrolipoate;Dihydrolipoic acid;Dihydrothioctic acid;N-Succinyl-LL-26-diaminoheptanedioate;N-Succinyl-LL-26-diaminopimelate;N-Succinyl-L-26-diaminoheptanedioate;N-Succinyl-L-26-diaminopimelate M+ACN+2H;M+2ACN+2H;M+2H Multiple InChIKey=ARGXEXVCHMNAQU-UHFFFAOYSA-N;InChIKey=IZFHEQBZOYJLPK-UHFFFAOYSA-N;InChIKey=GLXUWZBUPATPBR-MLWJPKLSSA-N 146.0635 32 4;4;4 146.0812_224.4 1599409.5 2333369.5 1812188.9 1801201.7 489432.5 1303558.4 2079298.7 1090222.5 1503123.5 1975874.2 1482561.5 1278381.9 1930996.4 1219796.9 1556590.5 978550.8 1249791.9 1297501.7 3891762.9 3075327.6 1064683.3 1825420.8 2045204.3 2940597 1949592.6 3273754.1 1286693.9 1476202.5 3731882.8 2577071.6 3490012.7 3769773 3006851.9 1634124.7 3226142.1 2229102.8 3190273 3610291.2 3160214.3 3437995.4 1892614.6 1526523.8 2542664.9 1871793.4 4914283.6 3018915.6 2443920.2 3027637.5 2360563.4 3541380.1 1642110.7 1631701.1 1179264.9 828120.7 2248692 1750099.5 2167676.8 2538793.9 970356.5 3073782.5 1872953.1 5330170.5 2025378.7 2329354.7 5105179.9 1916326.8 2100568.2 1704362.6 1616199.8 2584904.4 2997149.6 2198610.1 2412449.7 1822180 1668401 2050370 3326747.7 1539642 3459211.5 1257843.5 4888987 1073130.3 3320316.4 1205274.5 2908536.6 3577144.9 2920055 2480494.3 2993295.7 1862506 1810158.9 3269123 881526.6 1457380.9 2131852.9 1602180.7 2799643.1 2359260.6 2962475.8 1559358.1 1998618.5 1770398.7 2309298.2 1923879.9 3756339.6 1587227.8 1632063.2 3942302.3 3108028.7 2320173.3 1129130.8 2078789.4 3258589.4 3166080.2 2651837 3401351.7 1410768.3 2861794.4 1940334.1 3126608.5 1695615.8 2527188.1 1682055 1463220.8 2252286.3 1754298.3 2102590.3 1049421.6 5073428.6 443416.8 2701539.7 3464409.2 1626167.6 1362124.3 3000348.8 5356850.9 1999547 1696533.6 1464188.9 2475868.5 2216481.8 2488859 1905937 1778937 3945049.6 3953683.4 1339762.3 1329093.6 2315682.4 1354693.4 1183833.3 3562538.9 2323475.4 3739740.7 1800328.1 3173888.3 3224518.4 1782925.1 1269309.7 1836329.8 2872440.1 1893516.9 4626449 1261445.5 2133035.6 1986095.5 1355687.7 856516.3 5117781.6 1460587.7 2638601.2 1994634.1 3069306.8 1785318.3 1908609.9 4393120.9 3094506.3 1907517.2 3794459.2 1084766.6 2688462.3 3429749.8 4330473 1565556.4 1770378.6 1634209.4 1123641.7 1907714.7 2314583.5 2685993.6 2365168.8 3256287.9 2280440.5 2892570.1 3456625.4 2493427 2335215.6 1642161.3 1237873.9 742919.6 3278743.7 1372828.3 2614756.1 3797853.4 1520534 1438488.5 2868960.9 2031757.8 2709126.7 942389.3 2758249.1 1133532.5 1868183.4 802295.3 1241246.6 1407678.2 2909237.8 1290984.4 2412274.7 3376066 2293695.1 2750382.5 2053974.4 2398998.6 1218785 2446768.1 3865235.4 1330146 1837729.6 2553929.4 3428648.1 3125108.4 1422320.7 1614100.4 4011094.7 3964881.1 1990489.2 3267530.5 5521196.7 2495025.4 3419705.8 1779786.6 2434964.8 2352014.1 3057035.2 2891451.2 3553383.9 146.0812_224.4 C02946;C03239;C03656;C04076;C05825 4-Acetamidobutanoate;N4-Acetylaminobutanoate;6-Amino-2-oxohexanoate;2-Oxo-6-aminocaproate;(S)-5-Amino-3-oxohexanoic acid;(S)-5-Amino-3-oxohexanoate;L-2-Aminoadipate 6-semialdehyde;2-Aminoadipate 6-semialdehyde;L-Allysine;Allysine;(S)-2-Amino-6-oxohexanoate;2-Amino-5-oxohexanoate M+H;M+H;M+H;M+H;M+H Multiple InChIKey=UZTFMUBKZQVKLK-UHFFFAOYSA-N;InChIKey=GWENQMVPLJAMAE-UHFFFAOYSA-N;InChIKey=FAASBXNEOGMQHS-BYPYZUCNSA-N;InChIKey=GFXYTQPNNXGICT-YFKPBYRVSA-N;NA 146.0812 224.4 3;3;3;3;3 146.0853_52 0 0 0 3293133.9 3966774.8 974004.5 3575016.8 0 890763.9 665622.3 589440.7 443544.7 347410.6 523435.7 355249.1 1570050.9 5883009.2 1113906.9 702728.8 649531.5 4895475.7 575649.8 115105.7 934360.8 130792.8 0 0 687334.6 840571.9 301949.5 104973.6 0 1238408 1222885.3 2723570.7 207555.8 2806852.6 1168654.1 210000.2 5017652.9 357893.5 4340208.9 1532280.3 164601.3 494344.6 710017.1 2923565.5 1772514.3 0 1679343 0 0 5857505.4 0 177375.1 209512.2 823662.4 560365.1 1931389.5 1786777.6 389532.6 1713439 337479.2 2523840.4 1438733.9 5258561.9 1679323.7 4691590.9 299775.4 2682005.8 1584653.1 1888158.8 393643.9 298623.1 0 0 949528.5 957747.8 462804.9 2648476.7 1121190.3 472957.9 6960944.2 2330974.3 264562.8 344939.4 2586448.2 258394.5 1202595.7 1972068.7 363018.1 2176798.3 1823106 1253512.4 41967.2 441602.4 443557.9 0 0 0 0 0 0 758421.4 596054 331750.7 616203.8 836186 1910166.5 1579891.7 2089946.3 595330 1389930.9 892766.6 345260.3 636484.8 552875.6 6250944.4 846222.4 236165.4 549787.2 3895523.1 1365314.2 5178386.6 274735.8 218836.8 8735.5 1859335.9 2811130.1 3351700.2 244459.9 2246047.9 434972.5 5461998.6 1117528.2 2811084.2 292048.4 0 154267.1 1670693.4 609284.4 656772.7 454527.4 573205.2 609459.6 782749.8 3835472.9 3474107.9 3470623.5 0 0 0 605181.6 470416.2 628782.7 0 3256446 0 0 8599979.3 730399.6 432606.3 0 1326663.3 1532622.5 692097.4 499256.4 1378819.8 1716259.2 3002218.7 1732426.9 605820.3 724171.3 1309508.8 0 1834176.7 0 615898 769745.1 3704295.2 2845729.7 599930.1 1565354.4 694840.6 0 617752.7 776895.9 1149119.9 2500812.2 329543.7 508045.9 548897.8 1209006.1 4943760.8 625692.5 647594.1 0 0 0 0 0 0 695023.1 1620406.6 1081777.1 840697.5 837611.6 1425152.2 1082237.3 896027.4 608230.6 1620280.1 1251401.4 875577 6866390.1 907570.2 934286.4 1209121.2 563830.2 1151079.9 828224.3 816592.4 0 5630829.1 757795.5 2752492.9 628320.1 3141762.4 4129287.4 648122.1 867702.6 559797.7 431975.3 337841.2 0 510139.6 895130.5 5933029.3 673023.8 507837.4 1817836.8 369947.8 493964.5 0 0 0 465851.5 146.0853_52 C07410;C11565;C14410 Pyridostigmine;8-Allyl-2-phenyl-8H-13a8-triaza-cyclopentaaindene;Phenbenzamine hydrochloride M+H-2H2O;M+H+NH4;M+2H Multiple NA;NA;NA 146.0853 52 4;4;4 146.1062_61.8 3368168.5 3345106.9 5080718 5436055 6303096.9 2053188 2890415.6 4345100.6 5582731.8 2020734.8 0 3059584.6 743963.9 934827.4 1029695.5 6164358.8 13348725.5 3687605 3554721.7 890187 9569777.8 9395425.3 3132881.8 1897826.7 17134440.5 5231790.5 5405071.6 4902756.3 4664316.7 5612932.9 15822755 4524242.4 4669686.3 8697067.7 1694054.3 0 600358.5 18975829.8 4605611.5 642772.3 4713165.2 2997814.6 868275.9 450546.4 1656014.7 8228180.7 6765613.5 1940508.3 5498057.1 5369088.2 3252239.2 3840190.4 6304122.3 7486871.4 3699672.9 3253282.3 1785820.7 1956506.1 4695092.3 5284758 14264735.1 2836174.2 2765933.3 3399969.5 13586000.8 0 5525686.2 7178652.5 2391896.1 1475756.5 8188494.1 2045405.8 4670764.3 1496453.8 7195558.3 7476263.1 1590538.1 4383642.9 9551775.6 4109103.6 393191.8 2899361.8 6811191.9 2475742.7 1124582.1 5120578.8 1486400.3 5080223.9 3242170.3 1747026.9 2843706 1455662.2 4105193.8 166244.3 2883230 5906699.1 20655861.1 6752862.5 6953045.4 3881678.9 3593656.8 5953329.3 5883210.7 8477451.8 2068806.8 1769223 1282336.8 21206853.2 2738589.6 5793390.5 2346760.2 2343444.5 2307250.2 5011874.6 4928889.4 2199738.3 9192967.7 9708534.6 20246476 3328183.5 4222142.8 12209455.1 3224902.4 5614027.3 4188874.3 9297898.7 7996832.4 2716039.8 4078061.1 5125936.1 1133736.2 2033332.7 3055375.4 3450722.9 2863782.1 1853206 1615721 0 3301423.1 1333847.1 2538036.9 2113300.4 2587312.2 1909554.8 2892624.7 9327423.8 6030492.6 6394395.1 3031602.3 2854876.7 5358781.5 4024167.1 6287133.9 2049545.4 1206993.8 17868241 1202534.9 1305868.8 2384166.3 2635904.8 4662378.3 1246704.6 3919440.7 1165451.8 2956166.5 4584125.7 1463177.3 5657203 2053687.1 2606168.3 960299.1 1906660.4 4936584.9 5853215.5 4982835.4 7855697.6 4655724.9 3495652 2521189.3 10859125.5 2487908.4 2917589.5 5308700.4 2174480.5 3086518.7 4411568.8 14282300.2 7973108.1 2210379.3 20165939.1 2346715.3 4024439 6531304.9 2964974.7 13679548.6 10127241 7143828.9 6918540.7 3239294.4 3876329.3 6099131.4 5963974.1 3907138.2 2514208.8 1667580.6 2622915.6 1857283.5 2265264.1 2497586 20422942.9 8253331.1 7666021.2 3574670.6 5114520 9813960.9 2113073.2 3954310.1 2786701 2679107.1 1793111.5 2059605.6 2625535.5 6128209.2 6227563.1 1825998 3201252.7 11872307.9 8884344.4 1477348.2 5261012.6 2009176.5 6087359.4 2746753.3 2031204.9 3048847.5 2048720.2 3199046.9 2683333 22410400.2 1667168.5 3566847.9 4171235.3 2082061.7 5725536.4 5600604.3 4140482.4 5525576 146.1062_61.8 C04114;C10172 (E)-4-(Trimethylammonio)but-2-enoate;Crotono-betaine;Crotonobetaine;Stachydrine;Proline betaine M_[+3];M_[+3] Multiple NA;InChIKey=CMUNUTVVOOHQPW-LURJTMIESA-N 146.1062 61.8 2;2 146.1087_61.8 1460133.7 1255976.1 2568506.9 2261510.5 0 0 0 2200363 0 6359111.8 0 1328269.6 706664.4 1692261.1 4411061.4 2905434.6 6479738.7 641819.8 0 353693.4 4610946.6 0 0 4518869.3 8463626.8 2438644.1 2510060.4 0 0 0 7893590.1 2323156.7 0 3868140.9 0 0 847087 10188796.4 0 109810.8 0 1196724.3 2575654.8 701259.2 0 4998382 3504311.1 0 2693448.8 2591177.2 1309823 2151793.3 3734962.9 3765826.3 2012915 1885953 865697.4 900564.5 0 0 7470420.3 0 1680830.6 2039484.3 7409822.5 0 2724904.8 0 0 0 0 926418 2139780.5 633955.6 4045262.1 4342462.4 990013.6 1984644.8 4172485.6 1747884 703914.7 1718979.9 4075605.9 1727034.4 1733338.9 2803132.5 613899.6 2609015.5 0 0 0 1724568.6 0 3202078 1627350.4 3496835.2 11601918.1 3713954 3923974.9 1824027.2 1919022 3123239.1 3217802 4399746.8 1102601.5 1365337.8 2080581 11541288.3 1216717.1 3900268.5 0 0 1143132.3 2477135.9 2818611.9 966659.4 5165656.1 5389665 11142019.4 1583164.7 0 6722986.5 1605151 3179931.1 0 5153255 3023181.7 1531943 2338500.5 2646313.8 0 1403242.1 0 0 1372350.6 846673.7 504725.5 433453.3 1627608.1 890937.6 0 1241068 0 2876724.5 0 5456858.4 3410545.4 3462979.9 1496721.6 1318078.5 3038939 2018903 3490619.3 1070787.7 776068.3 10356401.1 0 793529.2 3134374.7 0 2474158.4 758183.4 1836949.2 1027858.1 1867476.5 0 739921.2 3150945.3 940012.5 0 1027552.3 0 2761737.1 3371662.5 2478747.7 0 2981203.3 1947970.6 1373350.2 5909943.4 1571273.3 0 3237537 0 2020041.5 2432808.4 7912745.7 0 1327442.9 10881010.8 921718.6 2411025.2 3667935.9 1898074 7756968.9 6044375.5 3680718.1 3951902.3 1658890.7 1883074.2 3193272.2 3089967.3 0 5999773.8 5348036.6 0 1932178.2 0 1367782.8 11215083.3 4340928.3 3936473.6 1766342.8 2057831.5 5410358.4 941539.5 1243380.8 0 1206466.2 1530583.8 1032775.6 2216089 3300596.8 3406614.3 1229144.4 0 6374074.4 4660977.3 617771.3 2470721.1 0 3234897.9 1293876.3 612971.8 1624569 923971.9 1657922.2 0 11874222.9 0 1698938.4 2058252.8 838039.8 2937267.2 2874437 1873227 2692010.3 146.1087_61.8 C04114;C10172 (E)-4-(Trimethylammonio)but-2-enoate;Crotono-betaine;Crotonobetaine;Stachydrine;Proline betaine M_[+3];M_[+3] Multiple NA;InChIKey=CMUNUTVVOOHQPW-LURJTMIESA-N 146.1087 61.8 2;2 146.1176_52.2 206629053.5 173294450.6 150642324.4 134408607.9 205616322.9 307515004.5 195674155.5 48591349.6 374839888.3 313905364.1 292893807.7 255641174.2 232756929.5 265383858.2 186798398.5 150630527.4 188080032.1 222045048 341530854.6 233363358.5 221104754.2 337102159.4 179911838.4 163439188.5 196919601.1 145777685.2 150449597.3 373619382.9 437729742 303110062.9 212434921.4 45889522.3 226949060.5 196274082.2 263003372.6 238647641.7 166626178.8 208335363.1 237112280.6 222011126.9 278124366.6 244568572.5 204600173.7 204710084.5 337215202.4 350691629.8 180603813.4 195931697.5 131409968.3 129647778.3 165316032.5 146868364.6 193708034.8 186878791.9 161486949.4 201208273.9 344111763.3 368542200.1 225589242.5 345483252.9 312940965.5 366499001.2 261383569.6 150291124.5 330883873.6 207055698.6 256478392.7 180884446.8 252096960.1 252103237.4 294811570.1 223290357.4 275079252.7 219876317.5 144264080.5 159874500.1 168047409.2 339246151.5 282655484.6 248625333.6 210484515.3 308870537.2 328885702.9 108088225.6 256846457.9 258650196.5 253422469.9 240969552.5 376505911 162549139.6 241170813.9 143253683 229729006.6 162084773.2 99902087.3 278431129.5 192766998.9 94416424.2 88779982.2 117859598.1 118828879.2 110687589.8 111401824.6 321004180.7 261235037.9 215829636.8 271608988 319545698.9 162641356.7 328792808.1 464377709.9 264793787.7 471585123.9 243108948.8 186015524.3 286301113.3 288568381.3 149079044.5 281852186.9 191863558.1 243962002.1 206892681.7 167533700.4 111581228.6 210433558.2 205146910.3 119328309.1 167634718.8 153534341.1 284975823.3 198059198.2 245030219.7 261859947.1 245678587.7 189550886.2 254438310.4 225821392.3 136492866.6 202661487.2 161614776.1 300212565 309083561.8 261401831.2 205501114.1 311669388.8 310389142.4 187525877.4 181753207.9 221816553.5 151196409.9 127305434.3 88197392.4 291652684.9 225361529.7 229707484.3 135117854.3 146257962.4 51586151.3 48591560.5 219738401.3 330938568.2 250370305.7 135407714.6 176537573.5 264269260.8 353873332 238232652.4 168295666.1 261162182 195768174.4 207558923 264581102.4 322233590.6 144610431.1 97193756.5 253070326.4 180244347.5 271685018.5 355190223.9 280650014.1 273126391.1 314992030.5 142459687.2 265560756.8 228568193.9 285347160.5 322671551.5 196004853.7 365289979 173730280.7 236365564.2 286944743.1 260530293.3 240198500.2 333817245.6 232705031.2 172103630.8 114331349.2 152077287.9 127949787.4 118243247.8 111019025.6 246543205.9 203709019.3 351122475.2 290545383.2 253551424.5 248348402.2 282348359.8 307502465.8 195213403.7 192795006 425740905.8 248714577.8 219046233.3 280158675.2 301033374.2 349044863.1 167585823.5 344087154.9 255547102.8 274011180 130432385.8 132188303.3 231066985.1 294235896 261768601.2 216918386.8 158000610.2 247325807 348514016.3 245302561.1 180865774.4 157271888.9 118202109.1 226760460.8 369333506.6 231123738.2 274911988 188695015.4 197598277.2 172644872.3 202161892.6 99804739.4 98408601.4 105041257.3 188221253.6 146.1176_52.2 C07546;C08487;C09822;C10921;C10976;C11950;C13714;C13717 Succinylcholine;Suxamethonium;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+2H;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4 Multiple InChIKey=AXOIZCJOOAYSMI-UHFFFAOYSA-N;InChIKey=OAPHLAAOJMTMLY-GQCTYLIASA-N;InChIKey=NZNMSOFKMUBTKW-UHFFFAOYSA-N;NA;NA;NA;NA;NA 146.1176 52.2 4;4;4;4;4;4;4;4 146.15_52.1 0 0 0 0 1450427.2 2361718.4 576221.5 0 901611.4 933224.9 1377145.8 532443.9 1092057.9 1046274.5 170073.8 525492.7 0 165263.2 978154 1034039.9 2382147 2023307.8 1001539.6 3631231.7 179107.2 0 0 606680.6 2192818.6 1119592.2 1339062.3 0 1926362.2 863780.3 317688.9 1362821.8 0 0 1424398.1 141503.2 2830127.6 2760032.1 433186 1302555.6 448124.1 693056.4 982221.5 122486.8 0 0 0 2952782.4 677256.5 0 250472.3 2993004.9 739407.2 749177.6 760521.4 697259.3 2285219 653777.2 3071310.4 924163 3547177.8 361989.4 1228376 1713198.7 1188000.4 443987.9 960645.9 490405.7 625200 441642.2 2181862.9 0 363363.5 726951.3 1621516.1 1462070.9 409199.4 1578004.3 1940898.8 165692.5 1656035.1 558597.8 417542.4 723805.6 719670.8 269705.6 838469.7 2196842.4 436592.9 1106476.2 0 642542.9 1667653.6 0 0 0 0 0 0 2806963.8 1537516.5 1872831.6 758920.6 1014649.2 1060831.7 964209.9 1310096.4 673651.7 1279625.6 2132282.8 1030964.8 719994.5 800808.9 829437.6 702294.8 456336.3 616243.8 1251869.5 541388.3 2183653.3 490828.3 1871032.4 286712.3 2985046.3 323936.4 2066325.9 480899.5 539318.5 2519697.8 1429784 383867 1165365.4 1146405 0 912948.9 4902912.5 1934323.5 781463.8 697281.7 500033.4 1028541.2 690433.6 0 362946.5 891572.6 0 0 0 453120.2 2104736.3 0 2266160.3 1149633.1 0 0 1830777 556843.7 131693.7 0 867552.9 2144074.3 1106207.5 1859433.6 63399.4 1701330.9 2221959.8 2079113.4 338226 1284956.6 0 0 273233.9 0 1587522.7 2022617 661154.5 408931.4 384112.3 1799687.2 1658370.3 0 241302.4 2657117 2678864.4 758689.6 1999042.8 1411545.1 429647.4 295102 139919.8 581864.9 191539 0 0 0 0 0 0 1540023.3 2508790.2 852242.5 810527.7 540557 602907.3 568319 806143.5 868622.2 3253220.4 1874272 2177240.7 2401881.9 686835.3 1032264.7 1548494.7 670994.9 830920.3 719763.7 3701763 0 276490.3 726862 1313123.2 1721584.8 1368419.6 381174.9 365760.7 658236.8 323710.2 911480.9 1612620.9 0 3263951.3 709251.1 1171337.4 1371445.4 1236601.5 0 241038.7 307518.4 0 0 0 253476.8 146.15_52.1 - - - - - 146.15 52.1 4 146.1652_297.9 810416.8 865024.1 558755.3 436400.8 830481.1 437737.9 712393.4 685605.4 0 532239.5 752457.7 763642.3 582592.6 571865 437735 466339.6 581186.1 635096.4 901347.3 644124.1 441344.2 551276.1 441544.8 435867.3 434449.3 585327.8 672990.9 22419631.9 1195894.7 758356.7 512094.7 677954.1 808623.8 792433.6 706268.4 757161.3 0 0 681335.5 521619.8 491230.7 620851.7 433976.9 582478.4 438480.3 770162.1 693530.4 0 632455.8 0 728598.1 847813.8 176469.3 249495.4 752208.5 0 0 0 548448.3 65781.6 0 0 0 0 104966.3 460766.3 283956.1 2421263.1 349915 320638.5 287645.7 5391426.7 219017.5 219168.2 373742.3 401612.4 0 773897.1 1376202.9 67417.7 382375.4 164694 469853.7 0 0 354164.2 463976 22300.3 641404.2 7177588.8 418301.3 368422.6 19291698 584802.2 326643.8 598428.9 2152756.1 682441.7 327765.6 2646480.1 6577140.4 2019095.6 2607230.5 855697.5 1106120.5 577789.2 19037.4 2137510.2 691788 684761.9 315030.5 719226.6 1347381.8 1355702.8 476609.1 623525.2 709735.6 747466.7 1015143.7 800539.2 294423.5 1338113.8 714618.8 1367054.9 1017996.6 0 43235 0 0 2337497.9 98878.6 1889570 298683.3 1228807.9 854192.6 1137530.5 0 0 713644.1 0 0 452018.9 1420664.2 726474.9 396225.4 457362.4 1237291.5 1464516.9 6893903.1 5461379.3 834725.9 0 7411097.1 225246.8 3582873.8 0 0 661463.1 7760260.8 368032.9 0 138749.8 0 0 0 1660359.1 533242.6 0 0 0 0 325816.3 0 81979.6 517491.7 0 757270.9 206274.1 489050.8 0 5008591.1 2392507.1 0 0 5456069.9 0 289137.6 0 173970.7 505574.6 313741.1 430688.9 547942.6 3857999.4 171056.2 0 301722.7 736812.9 6797049 3567562.6 1324311.4 637544 318803.6 425200 493599.7 337351.2 4804313.3 546350.8 1280106.5 718836.5 682874 469143.1 481068.4 275987.4 341041.8 260076.5 824627 685165.8 406695.1 271503 383629.1 2093272.8 914548.3 758065.5 320721.8 342577 663374.4 386511.6 545056.2 499686.2 587893.5 22327950.3 1434237.4 740039.8 42784.3 0 199492.4 250979.9 381840.4 323464.9 291807.9 84669.7 308124.6 453566.7 376426.3 2275253.9 400191.7 146.1652_297.9 C00315 Spermidine;N-(3-Aminopropyl)-14-butane-diamine M+H Unique InChIKey=ATHGHQPFGPMSJY-UHFFFAOYSA-N 146.1652 297.9 1 146.1653_84.2 2054080.6 3145096.8 3099211.4 2731666.7 2738757.4 2897777.1 3129578.2 2310801.4 2641621.5 2448233.7 2704017.9 1828621.8 1967958.3 2303289.1 1970019.4 1721698.2 1732576.3 2158535.1 2821265.8 2102585.9 1961710.9 2446145 2340691.1 2698676.4 2026980.7 2069397.4 2067460.3 11079775.4 13025508 7037996.4 4873215.7 4763271.6 4735539.9 4471835.7 6979564.7 3295576.7 2629843.4 2698542.1 2796317.4 2462380.3 1980263 1862661.4 2293329.9 2065009.1 2121987.1 2574732.5 2622426.6 2037939.8 2009194.6 1982899.5 2232892.9 4074350.8 3104515.7 2465720.6 3529381.4 3077236.1 2022721.5 1032577.3 1466878.6 1636599.8 3041916.5 3615010.7 2658415.6 1439125.1 1317777.8 2710374.3 1913114.1 3831612.8 5959068.5 5493339.2 2297561.2 4504864.4 5782166.1 5350893.9 3360352.2 2507956.2 1433468.4 1669430.2 1256148.4 3731676.2 2201073.1 1904515.7 7361406.8 1692361 1065662.6 987181.8 1183239 637657 721354.9 4506180.3 7353890.3 2060149.9 8196749 9659552.7 5081225.8 4491885.8 5392080.7 3015325.2 1798193.9 2975418 9414867.3 8850574.9 6044085.3 6092319.4 3475712.5 2255351.4 5150601.3 2923343.2 4672278.8 4550700.1 4217157.3 3620293.4 2883605.2 3043726.7 3658252.6 2162050.6 2541134.7 1867250.5 1743849.9 2580084.4 2465132.1 2379889.6 2966843.4 1990399 2453416.1 891023.4 5502293.8 508220.2 1139521.5 1702050.1 2879484.9 2416201.1 3711372.6 2177359 1619614.6 1728920.5 1026346 3638011.5 588345.5 377247.7 550302.1 719408 1492237 2309259.1 2528189.7 4190725.8 2997818.2 2177920.8 1065849.3 6289659.4 2811288.9 500714.7 5136691.6 4711567.3 12231265.8 4959677.5 2885900.5 2611816.1 4477301.4 6970347.8 4700953.5 3963034.5 2828905.8 1372473.8 2305996.9 4409344.3 1633283.8 1754862.2 2827986.3 2124362.6 2786290.7 2175930.9 1311620.1 1485239.1 391128 827448.6 1422678.7 1996359 1080080 3217847.2 2749148.4 3828244.8 2507188.4 2772203.5 4135469.8 3524224 3037546 2534918.9 1945043.6 1477757.2 918419.3 989510.7 1036689.9 2655870.4 2871623.2 3164178.3 4450246.4 1851856.6 2959656.8 3726686.1 4787206.7 4353906.8 4095982.1 2735204.3 1616076 2263997.5 4359977.9 4250707.8 5016762.3 3823918.3 2364563.6 3451170.4 2507075.9 2444213.1 1908151.4 1753719.2 1729535.5 2447657 1879589.9 1726098.5 1891622.9 3251381.4 3287521.1 2839672 2033280.4 1994483.2 2425158.7 1646118.8 1625789.5 1694719.3 1746356.1 8401022.6 8994569.1 8650122.2 9828377.4 1313188.3 1320721.1 1903085.2 1745799.2 1559365.8 1213328.2 1309197 1026297.3 1187780.4 1069666.9 1594818.2 2781092.9 146.1653_84.2 C00315 Spermidine;N-(3-Aminopropyl)-14-butane-diamine M+H Unique InChIKey=ATHGHQPFGPMSJY-UHFFFAOYSA-N 146.1653 84.2 1 146.4746_119 0 0 0 0 4203914.1 3973004.8 3790582 0 4298177 3661015.7 0 0 3219862.5 2916988.9 3271727.9 4054734.8 4365869.8 0 0 3205259.4 3456797 4193337.7 4052438 2455948.8 4241236.4 5434159.8 0 3616814.5 3191358.4 4789335.3 3716876.6 4802068.8 3423610.1 3384778.5 4407066.3 2811320.2 2694869.9 3592685.2 2931350.9 2830388.9 3385356.1 3264488.6 2635559.1 3307969.2 5530124.6 2884058.2 3347577.6 4134432.8 4235155.2 0 0 0 0 0 0 4265434.7 0 0 5124789.7 3474452.9 3943924.1 4082101.8 3532473 4004100.6 4180133.6 1885316.9 2730570.9 3072147.2 4567530.2 3325573.1 0 4098267.4 3887666.5 3524017.5 0 0 2590511.9 3532617.6 0 3906886 2131727 3609391.9 2443536.4 0 4116167.7 0 2699523.9 3062872.9 3498119.9 4007397 4218022.6 4017428.7 3959785.2 4378608.4 4035103.3 3775786.7 2884330.3 0 0 0 0 0 0 3377801.9 0 0 3353745.8 0 4486751.8 4309212.3 4041618.2 0 0 0 4660667.6 3856454.1 2991743.2 3609968.6 3457987.8 2837414.6 5319413.1 2540378.2 3412285.8 5053114.7 2512995.7 3969838.3 2950194.3 2797834.2 3621508.7 3616125.6 3646745.2 3173247.3 2799624.1 3769125.3 3746365.8 3170901.9 2065325.9 0 4050393.6 4120623.2 3790063.1 3634689.4 0 3290222.2 3871445.5 4470394.5 0 4645653.7 0 3768506.7 5366905.2 0 4885497.1 4015519.6 2762980.1 3249948 4825623.2 4044144.2 4001273.3 3548256.8 4102808.9 2773104.4 3009497.2 3329940.8 4344674.2 3696896.1 4269641.9 3201138.6 3888520.6 4620372.3 3239161.1 3633510.5 0 5350169.8 3956075 3594463.6 3539444.1 3460718.3 0 4826436.9 4151912.4 0 3364168.9 3059568.2 0 3127561 0 3446640.1 0 2687559.7 2959744.6 3284397.6 0 0 2808550.4 3507635.8 4811364.1 0 0 0 0 0 4070427.4 5295654.8 0 0 4249568.9 2331182.7 1880603.9 0 0 4372795.6 3513196.2 0 0 0 3960790.2 0 3515267.7 0 2903787.8 2724033.4 0 0 0 3160543.3 0 3378274.3 0 2869386.6 3621228.4 0 4135182 3776174.3 0 3578361.9 0 3984512.4 3739637.3 4004174.2 3799409.6 4353609.6 3820391 0 0 0 3430100.3 146.4746_119 - - - - - 146.4746 119 4 146.4996_116.7 33197559.1 79086465.9 71909053.9 71810961.6 35053729.4 26035240.4 31798746.5 40205748.8 35058389.7 31369806.7 35707940.4 37618532.9 32846281.2 30401370.1 34186030.5 27628134.2 29826881.6 29293339.9 33168705.5 33472521.9 34162202.5 29715705.8 25223332.4 29675482.7 30187837.5 86144477.2 82343611.2 34129238.3 31770181.2 22141369.2 38564274.5 25858876.3 36484091.9 36964285.5 29098022.2 38945085.9 37671699 37754381.8 41833597.4 23329089.7 26457542.8 23042556.3 28137019.1 30346561 36081603.1 35117470.7 42342635.4 31398365 68930334.7 72228725.1 122192033.7 97530152.1 103322244.1 103396511.3 33991833 29735517 35833812.8 35525380.8 27037127.5 34284933.3 31830647 29338566.7 30949168.9 33957422.7 30964531.9 32614164.4 28239472.3 32389261.4 30217116.5 34011673.9 32234535.7 31306787.7 34196599.2 32871650.5 83810034.4 81700878.6 29701413.6 31410588.3 33080310.8 32090343.5 33336066.7 31572422.4 30768138.9 34637209.4 32116910.2 33529083.7 33397717.4 31177034.4 31709315.1 29366278.9 28373221.9 31868227.5 34313766.7 27237113.7 32346270.2 33635158.6 32830154.8 66942780.8 61844488.1 86864945.9 105317688.5 74747292.3 76281189.1 27807926.2 30133217.9 35937971.1 32567469.2 38121299.8 25821976.4 28095427.4 29099716.3 31024415.6 33753429 31928710.4 28296764.8 32020473 31211738 31412697.4 30890741 29377290.6 28618504.4 32146794.5 28232420.2 63935608.6 32313480.3 31382735.2 33278684 32803372.4 34119588.6 32868645.4 30649991.4 32217429.8 33234492.1 31815667.9 33095694.3 29817523.6 33720036.3 41679944.8 33184845.5 33464462.5 33569797.7 35540289.6 37279851 36559860.2 35022185.2 32298435.3 90046578.6 88102186.6 107837635.1 74925234.1 76141414.2 42220700.7 22259519.6 32516056.4 27275143.6 24592237.7 27780623.7 37306326.1 34955970 26729865.1 28712624.8 30038048.9 27838286 36393413.4 25803706.8 26286225.6 31148936.9 36178068 32703673.2 26283767.9 38192840.5 33896402.1 35170691.4 107356862.5 55772051.1 39015143.9 41366858.6 40134669.5 40099203.3 33090939.4 39654036.5 43079642.8 36216740.7 38542220.6 39197769.7 38072962.4 36137192.3 37659788.6 38600789.3 31784030.9 37988986.3 38326744.3 39913215.6 37998788.8 30270534.1 30835384.5 72831365.7 59146515.9 124839668.6 104730098.3 89242915.3 74175861 35188025.4 21192495.8 38942552.1 39777193.9 30585068.8 27588431 22497889 29042307.5 31600134.4 28043786.2 20883039.5 32660041.7 35298130.3 31553366 34991211.8 35530417.9 36389061.4 36682015.6 34494600.4 31453360.3 101903580.3 101350643.9 35306553.3 35327366.6 30293839.9 34124925.4 36285666.9 34529206.5 33549500.9 33772856 36434356.3 35193114.6 41003183.6 35209881.8 36893286.2 34663326.3 34205123.9 30116382.3 33978645.3 24554256.4 35286269.1 58814586.8 54702369.9 69336117.5 32992822.6 146.4996_116.7 C18935 Anilazine M+H+NH4 Multiple NA 146.4996 116.7 4 146.4996_295.4 2255531.8 3287048.3 3253414.2 2998474.9 2366403.9 2308722.4 2276094.9 2532384.1 2162552.6 2418957.3 2311474 2559624 2310003.3 2404570.1 2357465.2 2346511.9 2319546.7 2294415.4 2475385 2259080.4 2748059.7 2356700.7 2418740.6 2465770.2 2411241.4 3083764.6 3119205.5 2440594.3 2380855.5 2367172.9 2661132 2338095.6 2868890.2 2753879 2381959.1 2854965.8 2836979.4 2887644.3 2579164.4 2541895 2653207.1 2514270 2593899.5 2565506.3 2954550.8 2788693 2981807.9 2803575.3 3891482.4 3453500.3 3766702.9 3814435.3 3943503.3 3419047.2 2870900.9 2778930.9 2813130 2841326.4 2338275.6 2753905.5 2394764.9 2496494.7 2677192.6 2576850.1 2107890.1 2686083.7 2258809.6 2962733.2 2490010.6 2403866.9 2335788.3 2619950.8 2820867.3 2434457.3 3465799.9 2919580.3 2647712 2735976.1 2679224.7 2643423.9 2319314.4 2288691.8 2238617.4 2234834.5 2574705.9 2897805.8 2457155.9 2348882.8 2804642.8 2493545.4 2405729.9 2942025.9 2372444.7 2213599.4 2376330.6 2727810.7 3011282.3 2744866.9 2719409.6 2965932.9 2820966.6 2532348.6 2344015.3 2226945.1 2260761.9 2595467.4 2415784.1 2459740.3 2216475.3 2383604 2334084.9 2164964.2 2969553.5 2384665 2202766.2 2495050.4 2761636.2 3021755.8 2768654.6 2742793.8 2287246.3 2346313.9 2521815.6 2465156.7 2572382.4 2275142.6 1512985.7 2518254.1 3275008.6 2671792.8 2814751.5 3047339.7 2876389.5 2889078.6 2646552.9 2769351.6 2705241.7 1947844 2588991.1 2665194.6 2852660.9 3087634.8 3141499.9 3102441.2 2865205.5 2590149.4 2958681.9 3538499.2 3161874.8 2239665.7 2482185.6 3584662.6 2068196.7 3172608.4 2431385.3 2672591.5 2969165.4 2847069.9 3451871.6 2529299.6 2642101.7 2602822.6 2873541.3 2363203.2 2535755.3 2523451.4 2830634.6 3234524.9 3065200.4 2631965.1 2669790.3 2225228.7 2996450.2 2873441 3911660.8 3010620.5 2924981.7 3017073.1 2762791.5 2440452.3 2459582.3 2981447 2999473.3 2804442 2690624.7 2454962.4 2455619.8 2610290.1 2573932.9 2453899.3 2779362.4 2780366.9 2546523.6 2733379.7 2357041.7 2086748.6 2397332.6 2014921.9 2692850.6 3343455.9 2856567.8 2636712.2 3603944 2103177 3225966.4 2588490.7 2170164.9 2626477.9 2451545 2701944 2888739.9 2365352.1 2528380.1 2571658.8 2868745.3 2443702.3 2927920.6 2678286.1 3038518.1 3403458.6 2513445.4 2413586.9 2648087.3 2727642.8 2480719.5 2725464.4 2385567.1 2849892.6 2183923.5 2407415.9 2468166.7 2501264.3 2771048.9 2728190.5 2324461.4 3277167.6 2669434 2625213.3 2029249.6 2344605.3 2775125.9 1891339.5 2723902.7 2669717.3 2645260 3004312.3 2626054.5 146.4996_295.4 C18935 Anilazine M+H+NH4 Multiple NA 146.4996 295.4 4 146.5187_114.5 0 0 0 0 700414.2 0 591464.4 0 417361.9 422885.9 0 0 565962 608815.8 717708.5 636279.7 675071.6 0 0 489463.8 445466.4 0 642515.6 626706.2 823506.4 1036535.5 1463281.9 525042.5 832045.6 295578.9 863730.5 707004.6 602445.5 395211.2 709686 1132196.8 510180.6 1257354.9 0 363365.4 1117011.5 0 886678.6 728590.1 596801.7 539075.7 892668.9 675491.8 2417736.7 0 1772592.3 0 0 0 0 0 0 678387.8 589334.9 0 0 745648.7 0 725286.4 733576.5 0 0 0 647509 752233.8 0 692985.4 655047 0 0 3083512 0 589503.9 0 0 0 0 0 0 1072574.7 0 543098.3 629627 680563.1 630696.9 0 639470.4 0 0 791043.4 587665.4 649288.3 0 831722 0 1678140.2 0 1718679.3 568754.2 0 527435 577126.2 0 0 571033.2 740575.3 0 0 0 0 611692.4 439920.4 0 588493.9 541584.8 0 0 616127.4 872354.1 540295.2 664375.9 464054.2 502430.9 0 612057.6 575659.8 954711.1 546349.9 2790257 0 617569.3 671210.2 0 938850.9 560581.2 0 655384.8 0 0 407208.3 847526.9 0 805808.5 1206286.5 764478 977610.9 529542.8 594488.2 594177.9 529097 942478.1 0 0 559722.8 703631 489973.7 0 0 0 561605.1 3316290.6 0 681165.3 593890.9 551520.9 666906.1 777402.7 0 831291.8 464467.2 926210.2 0 942327.4 0 516804.1 873034.1 0 629209 624228 642635.2 640522.8 0 556525.6 0 526312.1 669313.4 821679.9 0 843584.2 741673.5 653944.1 1496156 0 846204.1 1299318.5 707086.3 0 704482.2 0 0 0 0 1916433.3 255202 491214.6 0 384542.3 0 0 0 0 0 0 654626.4 0 649795.1 0 0 0 0 660244.1 0 791958.7 936719.9 1347340.9 389148.3 607136.9 875535.9 672915 554399.7 557359.7 0 410208.2 617015.2 0 610015.9 0 863264.2 1472136.2 0 0 514865 146.5187_114.5 C09245 Thienodolin M+ACN+2H Unique NA 146.5187 114.5 4 146.5606_99 1316638.3 1678798.9 1328303.1 1444783.8 1330675.4 0 0 0 615825.7 493101.6 0 0 669421.7 712167.5 686731.7 536152.9 559823.3 0 0 0 558899.2 0 597113.4 793215.3 480350.8 1664179.4 0 0 817610.8 1555929 698923.3 566214.4 875511.8 664092.5 1344408.1 0 0 689915.8 693394.8 639281.7 925967.2 0 788401.5 1191254.4 1302614.3 1333619.4 1697905.7 1224977.3 0 0 3586157.1 3277701.9 0 2871604.4 947824.1 946331.3 895795.5 1048947.2 704607.1 797190.1 1064280.3 827639.9 947468.8 774253.5 1210492.8 1165635.4 789900.7 673243.1 918359.6 1236692.9 782177.8 532460 839751.9 934747.5 2408313.1 2042579.7 1038830 998180.8 809984 898156.5 1012397.1 1310429.2 1557334.8 1000081.3 673820.8 756789.6 513735.5 724869.7 806707 640127.9 759437.2 650327.8 441951.8 584104.3 860231.4 816646.2 728054.7 0 2178039.7 0 2222584.3 0 1031431.2 629652.7 833430.3 784112.7 907655 705570.5 835157.2 902043.1 1048623.4 1008439 867269.3 904895.4 1083496.2 897863.1 643498.4 1090332.9 760633.6 641791.5 903714 865851.4 753580.2 1611305.1 910434.7 720177.3 1730901.6 849322.3 803316.2 843685.1 759351.2 748466.5 862750.8 763525 709507.7 1351151.9 1443512.3 0 0 1280514.8 958259.5 623740.6 1036623.3 798782.6 890354.8 1097186.4 0 1851901.2 4413367.4 1504837.9 3150042.8 0 383824.3 0 1025959.5 0 366416 806389 630552.6 597750.7 568151.7 583346.1 0 698217.1 0 867221.8 844134.6 847756.5 0 708614.9 1022667.7 670951.5 1253989.4 0 2968414.7 1174858.8 1012580.4 1990167.7 1101607.6 0 915354.5 1518948.8 0 812893.5 1010477.8 960867.3 878993.5 0 999936.5 695681.7 884016.1 816328.4 853877.5 0 0 0 1714405.6 0 1194174.8 2940430.5 1823891.8 0 672981.6 1078186.6 1196639.6 730499.7 825556.7 1439106.5 914987.9 832542.6 811913.9 868465.3 0 748993.7 869094.6 909253.7 1700100.5 995964 828379.5 0 847224.1 782008 3130937.4 0 834852.8 653426.2 1101028.7 1457826.3 900076 907762.8 767256.6 810769.8 667411.2 598169.1 0 774950.1 1760467.5 920256.7 830993.3 427824.4 0 341917.8 619366.2 0 0 0 867953.8 146.5606_99 - - - - - 146.5606 99 4 146.6006_78.3 2542698 1099126.6 1325283.4 1210744.6 2313008.7 2465865.3 2862321.2 2712131.9 3113245.8 2380118 1463118.5 2326725.9 1529669.7 2606876.6 1887886 1653312.9 2073033.3 2054649.2 1997195.7 2463848.6 2137922.8 2842059.2 1938849.9 1278514.1 2406564.6 1082480.1 1057523.1 1716641.3 3226220.2 1426917.3 1969990 2211636.4 2078992.9 2081325.3 2321431.3 2230339.9 2002266 3085658.2 3194743.3 2235245.9 2778777.8 3236826.4 2729791.3 2843025.2 3006882.4 3256774.1 2234147 2352322.8 1002069.6 966565.5 1089003.8 0 1636648.4 1513406.2 1694925.5 1841457.6 1836315.6 2199499.2 1711453.7 2502881.4 3622545.6 1556732 2508424.4 2271691.6 3435886.5 2881168.6 2996253.3 2028421.3 2206846.3 3147173.7 1470715 2477120.2 2329565.2 3328430.1 1459568.4 1177345.9 1756955.8 2699177.1 2712434.2 2790478.5 2130025.4 2937956.8 3252642.3 1258684.3 1657206.6 2581545.1 1677128.2 2361369.7 2733366 1367754.2 2437660.7 2197827.7 1821051.7 2481865.6 1559830.4 2440126.9 2412431.2 0 763630.3 0 1064119.2 0 2827189.6 2587517.9 2182679.1 1909133.7 2774451 1994306.5 2236024.3 3137234.1 2610771.9 2056927.7 3078111.6 2444207.5 2028971.1 1858655.6 1614473.1 1600948.4 1732468.5 2291851.2 2228637.9 1873613.8 2729934.9 922905 1717939.2 1850062.2 4875397.4 2028901.1 1375285.4 2292460.7 2542767.7 1584371.8 2206802.6 2314516.2 1764997.8 1394499.3 1883927 0 2317081.5 1885875.8 2076862.5 2338953.2 2501268.5 1911375.5 2163823.2 3222321.8 0 1624651.2 1597847.1 1139359.3 3503499.3 0 2403206.7 1219828 1949317.4 1395731.2 1843435.7 1504119.5 1348686.1 2230308.6 2050836.8 2057047.9 1241562.8 1796948.7 1651221.1 2560447.4 2085813.6 1827665 1624595.8 2521491.8 1685588 2110773.4 2013260.1 1742870.4 900248.9 1924683.8 2402816.4 3081985.3 2105365.8 4175281.2 3121386.4 2750567.5 2029061.2 2272849.1 3586899 1899780.9 2238457.8 2747123 3075593.4 2172597.9 3134972.5 1940360 2564174.2 2282293.9 2367721.7 2735988 1488761.9 0 1183422 1001001.6 1123541.6 1006782.4 2441327.3 1698554 2808536.8 2360283.5 3118644.3 3218140.3 2590873.2 1282754.7 2642933.5 2635326.2 2658219.7 3693161.9 2934363.7 2790713 2865709.5 2290396.9 1898727.4 2624899.1 2585186.3 3304480.1 1156550.1 0 1783398.3 3556142.2 1793962.7 1926488.4 1693720.9 2339389.8 1833765.5 2033059.7 1646553.2 1593402.9 0 1847103.1 1751344.6 2452638.1 1352123.2 2010363.9 1875769 2069526.8 1944021 2484630.6 0 0 1679202.3 146.6006_78.3 C05318 cis-N-Methyl-(S)-781314-tetrahydroprotoberberine M+ACN+2H Unique NA 146.6006 78.3 4 146.9804_195.6 77908444.1 58273330.9 36850764.4 60975716.7 38058127.6 67469218.5 9995130.5 50408329.3 36497471.4 38594399.9 53200179.5 20136385.5 77006500.2 54866002.9 63142157 80262687 43804901.3 42874696.7 52653487.4 49302116.7 14218368.1 46859401.5 37581333.5 82743973.2 39825013 29859357.9 42891082.5 13640583.1 32828307.8 50334997.8 33066972.7 54020714.8 80079321.9 36315993 81234952.9 24618225.8 74761976 38764883.4 66634164.2 61031966.8 41518252.7 15101392.4 33173979.4 10554879.6 25561762.4 28909561.6 33647306.9 20555467.4 33496593.8 23969762.6 43405827.4 31478841.8 20707399.4 19535257.4 38107967.1 29270235.7 46303584.9 51842755.8 23463612.5 43719875.6 76929931.3 26781045 33361416.9 63352185.5 19388412.6 40242614.4 49812028.4 34098191.3 27626315.8 34769192.2 37728991 68712208.7 19506148.6 39945405.6 28662821.9 17368721.9 55151928 35751780.4 59709119.5 50342535.4 22603864 40418771.9 30586773.7 34508177.4 33484807.7 69815073.1 39670124 36097518.7 61238040.6 64693499.4 91879371 19923765.6 58084785.5 69015788.2 62279818.6 20707746.1 103769104.5 31615499.6 30070551.1 31092153.6 28118396.4 16506968.1 41687486.2 100406634.9 15314806.1 36553419 22247105.3 37465263 62222276.8 70189283.5 25089828.6 32809643.4 61306675.2 43580985.7 26349222.1 32883354.9 38349830.9 50927477.8 32371950.9 32535573.8 41152515.2 43592595.7 47887382.3 31184664.2 38557958.4 27110955 36177203.5 32603441.3 46613363 35618377.3 38704359.7 87760082.1 27647249.3 24622201.7 64706456.8 63376756.9 46351272.3 55602882.8 54964908.5 25296623.4 0 27335434.7 16231995.2 29485816.9 82797573.2 76019016.7 54479892.5 20687274.5 18086609.3 32939635.6 25019196.4 38481333.8 30216309.8 44217269.5 33060855 26350249.4 47569957.4 13149824.3 28562564.9 64483235.2 0 83337822 81091028.6 79779174.2 96636016 46423776.8 67607652.7 56220888.2 37487434.7 37611226.6 32601669.3 24489943.3 52652081.1 47069330.6 51005198.9 50686901.4 24755013.2 52629026.9 30635387.4 32785726.1 34513861.7 28347379.3 79643560.2 40565589.9 29699204.5 26123662.9 52340135.4 53469881.6 32145813.5 88372269.3 55324705.2 27856487.3 24252780 24562974.8 9336576.5 30654595.5 27134822.7 35803347 29138014.4 64789176.8 1699360.2 18794429.2 33856314.7 20575849.7 25648073.3 45157269.6 36306010.7 44234128.8 37362895.9 44738802.1 41379656.3 23456331.7 3865129.2 47709402.6 11225674.6 44264532.8 40476202.3 39314409 39463389.2 62875064 39860896.9 47856873.8 15070437 9251877.5 59679580.5 51200397.2 55070963.2 45941659.3 45693623.6 54125153.1 55338443.2 70860137.9 41993651.2 48262917.4 32301057.8 46592456.6 43212123 36811407.9 80614498.8 46184386.4 27251528.4 78645986.4 36933293.6 31442263.9 37333593.6 59530279.8 54838389 146.9804_195.6 C03167 Phosphonoacetaldehyde;2-Phosphonoacetaldehyde;2-Oxoethylphosphonate M+Na Unique NA 146.9804 195.6 4 147.0013_118.7 2459427.3 4564613.6 3035226.2 3461428.1 2800731.6 0 0 4213952.5 2315888.6 0 1646005.5 3670985.6 3103256.8 2188976.5 1414812.7 1425093.4 0 0 0 2204234.2 0 2896759.3 2491878.4 2428575.9 0 4557031.9 4731826.9 4494268.6 0 0 0 3692261.3 2846434 0 3177526.4 2931856 2000844 3590149.3 0 0 2530304.6 0 0 2077920.1 0 3989411.5 2104558.3 0 4660283.4 4944306.7 10001860.1 6919535.1 6630210.4 6447319.6 2413186.4 0 3149203.6 2898434.6 2154751.6 2661113.9 2149918.1 3235390.1 0 2483454.5 0 1398770.3 0 1944501.6 0 0 2755827.6 0 0 0 5846723.2 7022461.5 2754063.2 0 2184698.4 0 2232554.4 2317024 2019988.2 0 2925505.9 0 0 2782461.1 2365761.5 2472983.1 2288061.8 2287336.9 3354554.4 0 0 2337290.5 2603748.4 4890460.9 3793781.6 7169324.6 8017694.9 8387480.3 4778308 3261949.3 0 3058671.8 0 0 0 0 0 2403286.3 0 0 2399662.8 3409957.1 2192691.8 2624934.9 3249006.6 2284262.2 2144467.7 0 0 3095583.2 0 2413331.2 0 2024579.2 3133084.3 2699131.5 0 2392996 0 2191112.5 0 2847536.3 2508763.1 3639279.8 2506551.2 2473448.8 2951560.3 0 2172929.4 2308193.6 2214520.8 0 6667675.6 0 6803478.8 7738071.2 6792194.7 3396047.7 3761939.5 2191472.1 0 1928542.1 2982962.9 2088437.4 0 2156444.9 3903652.9 1983178 2080933.8 3027083.6 2100946.9 1311842.9 3366576.4 4337720.1 2332408.1 1560230.8 2260810.8 3606498.5 0 5301044.3 3818249.7 3015021.1 3052910.6 2587212 0 0 3433490.5 2187637.9 2345057.9 0 0 3209882.2 3494519.8 2416817.7 3660240.9 2187393.1 2530653.5 3082500.5 3712950.3 2818603.3 4822505.3 0 0 3283796.6 8289552.3 9039806.3 4094348.5 6609152.6 2111192.2 0 2543461.1 2407837.7 2145923.3 0 0 2405752.9 2020064.5 0 0 2245706.5 3246682.6 1974760.5 0 2257453.5 2303048.5 0 0 0 7181163.6 5587585.4 3636005 2772382.4 0 2576248.6 2168639.7 2645211.9 2021367.6 0 2778057.1 2706776.5 3875298.8 3429216.6 2916023.9 2440790.8 0 0 2911213.4 0 2972349.2 3825266.9 3074653.4 5710642.3 2496900.1 147.0013_118.7 C03900;C18424 S-(4-Bromophenyl)-L-cysteine;Metam-sodium;Carbam M+H+NH4;M+NH4 Multiple NA;NA 147.0013 118.7 4;4 147.0029_29 1511240.4 0 0 0 422971.2 0 0 0 1075098 4137626.8 5292905.4 474035.6 0 0 261316.2 0 0 1692050.8 0 504693 5869575.6 0 0 0 0 0 0 0 0 0 0 0 0 4516729.1 0 0 0 0 0 1598192 0 0 0 0 3523295.8 0 0 0 0 0 0 0 0 0 404053.9 0 0 0 0 0 675258.7 0 0 0 0 3243164.2 0 0 2649860 5701925 0 0 0 0 0 0 0 0 95283.7 1962862.9 0 0 0 0 270623.6 0 2259209.4 0 0 403349.6 0 0 0 0 0 0 483085.8 0 0 0 0 0 0 0 0 0 1566148.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 756394.6 0 3433911.5 0 1480720.3 0 0 0 0 0 0 0 0 0 0 8151066.5 0 0 498753.3 2063614.4 0 0 0 0 0 0 0 0 0 321663.9 0 0 0 0 0 0 0 0 0 0 0 1760517.7 0 2785028.7 508474.7 0 0 0 0 0 0 306925.3 304731.2 0 0 0 3272116.8 0 0 8619715.4 0 2343763.4 0 0 0 1202410.4 1381354 1239041.2 0 0 0 0 1365459.9 0 0 0 0 0 0 0 1549018.9 0 0 0 0 0 0 0 0 0 0 0 0 168498.1 4525469.5 2502970.8 0 0 2967656.3 0 0 0 0 0 0 0 656994.7 0 5466813.6 0 0 172786.2 1578945.8 1723943.9 0 0 0 0 0 0 0 0 0 0 0 147.0029_29 C11510;C18424 246-Trichloroanisole;Metam-sodium;Carbam M+2ACN+2H;M+NH4 Multiple InChIKey=WCVOGSZTONGSQY-UHFFFAOYSA-N;NA 147.0029 29 4;4 147.0079_119.9 3098110.4 7896251.8 8212768.6 7917546.4 2531103.9 0 4063484.6 4866282 5203588.5 4211922.5 4679975.5 4210216.7 4118358.9 4796436.2 3610810.8 4238668 3924541.3 3765428.7 1541159.7 4171696.5 0 4258641.8 3182134.7 4427808.2 3920448.2 8062216.1 4863199.2 4631056.2 0 4123521 5631183.5 3243421.3 4539972.2 2984757.4 4462266.8 2309514.3 4163161.8 4522759.5 0 3302834.3 3244643.9 0 3478158 3676234.2 4767867 4046580.4 5373098.4 4325968.8 8134130.1 7240262.4 10498782 9999979.4 11290697.5 10279313.1 4420507 4097039.3 4180292.6 4761034.3 4665417.6 3526937.3 3215454.4 4254838.2 4501006 4732682.6 4534496.3 3231704.1 0 4325368 4048517.8 1538353.5 4300758.7 0 1831842.7 4673046.7 5112221.9 6287263.6 3725494.9 0 4427785.4 3678724.6 4375323.7 4828206.8 3216098.1 3550127.5 3902360.1 4229825.1 3580453.1 4436082.8 4432084.7 3649582.7 4931880.1 3731105.8 3786577.2 4527545.4 3580029.4 4975011.6 2876508.6 5596922 5376353.1 8100359.6 4840127.9 5736226.3 6527546.9 4529409.3 5121731.9 2258294.5 3927927.5 0 2723252 4923061.9 0 4548227 4307601 4114201.3 4308477.2 4547565.4 4414886.5 4318231.7 4450308.9 4435757.1 4111706 5725818.9 4014919.9 6500234.2 4948089 2615952.3 2536783.3 4020272.9 4553968.5 4867762.6 4714317.5 3703169 4404970.2 4219112.2 4453219.9 4656674.2 4017485.8 2211878.4 4447828.7 4574473.6 4446612.2 2461951.6 4396353.1 4624537.4 4601073 0 9172880.3 5737125.6 14161000.2 8228941.2 9019757.6 4489563.8 4611119 5102712 0 4352835.9 3481613.1 2548952.8 1748055.1 4360632.2 3873279.3 3610703.1 5377886.5 4952521.5 4472261.4 5027692.7 2604971.4 2914229 5729237.9 1702397.7 5046250.6 4747759.6 4424670 8690503.4 5515919.9 5153047.1 5505684.5 4503374.7 0 5012376.4 5026383.3 4371105.5 5214275 2991189.8 0 4913056.1 4974966.1 3195664.4 4579126.1 4254600.3 5119080.7 2658084.3 3299273.1 3030931.5 2875556.5 4975481.3 4057562.7 5511550 10450743.5 5460231.4 6483781 8285631.4 3766328 3222958 5047146.7 5677658.6 5024031.8 0 4629711.5 4879697.5 4472510.4 3867802.7 0 4101720.6 4327948.5 3264403.5 5003935.8 5207463.6 5185667.2 3602030.7 5179434.6 0 8727161.2 11023905.9 3328766.9 2736170.7 2544323.2 5844806.8 4593718.1 3870979.9 3396388 1772609.8 2495236.6 5589505 4805700.3 4970350.7 3221570.6 3990518.6 1909007.9 3687089.4 817296.3 4239032.3 5410690.4 4699680.2 4061521.3 5634491 5708480 147.0079_119.9 C08735 2-Chloro-4-hydroxy-6-amino-135-triazine M+H Multiple NA 147.0079 119.9 3 147.0079_288.8 1012877.9 1966575 1583500.8 1648736 1582200.1 0 1490147.5 1409675.2 2116980.3 1387787.8 1972689.8 1354012.6 705841.6 1085278.5 1920065.6 1449150.8 1914861.4 796924.5 1332414.1 2001287.6 946075.1 330897.2 1422154.1 1944638.6 1545336.2 1460559.5 2034456.8 1759562.2 0 553849.3 964080.9 1679140.7 892244.9 1075840.7 1913907.3 1416046.4 1268875.3 1202859.2 0 1383201.2 1985742.8 0 1802550.9 1489427.9 1245248.6 1028026.7 1501532.7 1901464.7 1638498.5 1853920.4 2231794.4 1758100 2579823 1926437.3 1747085.3 1391022.4 1098807.2 1935705.7 522466.6 1522736.4 1354207.7 496291 1415390.7 658165.9 880992.6 1002430.6 0 1418361.8 1820745.9 0 1074334.6 0 1453752 2235836.4 1713633.3 1590249.1 2151378.7 0 1591000.8 1274217.4 1007539.6 1715439.4 1252982.7 1444638 1452136 1177463.8 1785843.5 1321980.4 1314310.4 1453682.9 1818584.3 1697964.1 1889074.1 1094810.1 1316639 1041135.7 1759318.9 1430377.6 1985958.8 1966043 1790054.7 2414654.1 1748074.2 1682409.9 1873114.4 1717128.9 1475725.6 0 1974103.1 762134.3 0 1393863.5 1661866.6 1400608.3 1759410.3 1149129.8 1323758.2 1635197.8 1746750.2 1379891.9 1617599.8 2085360.6 1211909.1 1544720.9 954508.9 783205.4 784293 1669605.8 1709660.3 692806.8 1266478 1661009 556218.4 1073761.2 2004036.4 930798.5 1243931 1426589.4 1434609.8 1541859.9 1486171.3 1897496.3 1606632.2 1402633.2 1618519.9 0 1073405.4 1265843.6 2808960.1 842210.2 1728822.7 1219162.2 1395031.5 2187082 0 1055062.9 560588 1360112.9 2708262.8 1603050.6 1904430.3 1203329.1 1653333.2 585522.1 973267 1607731.2 1513338.4 1351129.9 1148657.6 1891915.8 1208013.9 1493456.1 1936071.8 758031.7 1512754.3 1249989.4 1804779.6 1434488.5 0 2100564.5 1852561.5 1963208 1518013.8 1657797 0 1787970.9 1187226.4 1587541.5 1148117.4 1293167.2 1459910.7 1315990.6 1741406.2 1211250.9 498933.1 1838802.4 1601421.5 2046363.9 1124580.1 1353812.1 1712019.6 455449.5 1761733.9 1150605.7 1030674.9 1068643.3 489383 0 1521969.7 2213725.2 1055899.2 769841.1 0 1592884.3 719738.9 2011671.8 1764321.4 2094590.7 1279804.3 1358784.7 958868.9 0 2022447.5 1479336.4 1721836 1454164.4 1761630.2 1463045.8 1222112.2 1492679.9 1594733.1 1229397.3 1461504.2 1148536 2204194 1887158.6 1424418.4 1500123.1 1579803 1003580.2 1878221.2 1642404.5 1659878.9 1720644.5 1905373 1481278.1 2008462.1 147.0079_288.8 C08735 2-Chloro-4-hydroxy-6-amino-135-triazine M+H Multiple NA 147.0079 288.8 3 147.0103_78 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 758331 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 578724.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1347385.6 1556294.9 0 1359097.2 1596963.4 3705846.6 0 827343.5 0 0 0 445950.3 1159520.5 0 0 0 233828.5 0 0 562220.8 2767371.2 1761474.5 1495077.4 121836.6 877536.5 490865.7 3282713.3 1420992 0 0 1159655.3 802329.6 1213438.6 0 617238.2 1259515.6 488938 661376.9 2568231.5 1589236.5 0 1076283.2 2290810.8 706226.9 805339.7 0 1673773.2 1097675.4 1126192.2 1184440.9 949338.4 0 1334463.6 1523880 1576748.4 4648168.9 0 0 0 476022.4 201524 0 325002.3 1482696.4 0 931606.9 2169647 2095367 0 2742791.8 747504.8 1326375.1 2707167.1 3040245.1 2157912 1045995.5 811349.3 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 0 147.0103_78 - - - - - 147.0103 78 4 147.0205_81.9 0 844086.8 0 0 0 0 0 0 0 3234756.9 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 1494874.1 0 0 0 0 3524639.8 0 0 0 0 0 2255172 1640958.3 0 0 0 0 0 4244613.1 0 6558047.7 0 0 0 0 0 0 0 0 0 0 0 0 0 3094268.5 1140234.2 0 0 0 1264679.5 0 0 0 723110.5 4905385.3 0 0 514299.1 5349127.7 2179425 0 0 0 0 0 0 968747.9 0 0 0 0 0 0 0 0 2525629.6 1773217.7 0 0 0 0 0 0 0 0 0 0 0 0 0 882591.7 0 0 1375545.2 0 0 0 0 0 0 0 8497139.3 0 0 0 2855507.7 1916060.6 0 1381734.8 0 0 0 0 0 0 0 1664399.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2249575.8 0 3572133.5 0 0 2213671.6 3391516.6 0 0 0 0 4851188 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 918590.4 0 0 4730111.3 0 0 0 0 0 1237952.7 5209732.5 0 3439244.9 0 5708280.8 0 0 0 0 892793.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304311.9 0 0 147.0205_81.9 C12837 3-Chloro-cis-12-dihydroxycyclohexa-35-diene M+H Unique NA 147.0205 81.9 3 147.0307_67.7 4255395.5 0 1251230 1814922.3 3698067.3 0 0 0 0 4252400.7 1449015.8 4993361.8 6860013.8 0 0 1882220.7 2587911.4 2617087.2 2093444.3 0 0 3822364.4 3156293.9 0 3409138.9 9291980.2 7574851.9 2126594.4 0 0 0 1729348.7 0 3131377.8 0 0 1968812.3 2741074.9 0 0 1372705.5 0 0 2803011.8 2736202 2555172.2 2647652.4 0 8512609 3570264.2 21937360.4 8859935.5 18559151 16584111.3 1436256.7 0 1255624.5 0 2175034.1 1802857.5 0 0 1405148.6 1431670.1 2171530.1 0 0 1477694.8 0 1621484.5 0 0 1818348.9 0 15234972.5 14950918.6 1328158.3 0 0 0 1232885.9 2947128.6 0 0 1424655.2 0 1306314.2 1726603.4 2946000.6 1833208.3 1564701.3 941551.2 1644850.4 1723374.1 0 1523321.1 3415532.9 9755003.7 9513403.6 8714731.4 11472211.1 9647180.7 15145705.4 0 1278718.8 0 0 0 0 1213836.5 0 1777126.4 0 0 1043808.2 0 0 0 0 750223.2 2401820.3 0 0 9418215.3 450987.7 0 0 0 0 4079161.4 0 568684.1 747144.2 0 447690.9 771360.5 0 0 0 0 0 0 0 0 0 0 7295026.4 5898142.6 14411973.4 8163351.4 12147513.9 394206.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13842303.9 1604603.4 0 0 0 0 0 0 0 383845.7 1074727.4 0 0 0 0 1114775.6 0 0 0 0 1855145.5 3538568.7 0 0 0 3576254.9 8180177.3 11859357.8 8081233.6 940502.1 0 0 0 0 0 0 0 432302.4 0 0 0 2122971.6 0 6435955.5 0 238502.9 991039.5 6722920 0 14566430.5 16226548.9 1441449.9 0 1187.6 2261981.5 152308.9 511983.3 424802 0 0 0 0 865022.4 0 0 0 776944 0 0 0 6138012.8 8811786.4 5110732.6 684414.9 147.0307_67.7 C08369 Diallyl disulfide M+H Unique InChIKey=PFRGXCVKLLPLIP-UHFFFAOYSA-N 147.0307 67.7 3 147.0438_75.3 32469097.7 16060783.4 13274983.5 12937649.7 17313658.4 32281433.4 28716589.9 25014588 28655398.6 20198485.2 15459395.8 28679474.9 17622428.1 13196770.2 25708772.7 18039808.1 29445640.5 29565823.4 20154404.5 26710335.8 27402676.9 32858704.3 18554472 19427715.8 31867772.1 13045392.4 17469668.8 16605797.1 39609672 15360576.6 21425885.7 22489175.4 15399243 14969717.1 25970751.9 16117630.3 13918324.6 22654373.7 25781263.4 18784285.3 9705850.4 28503622.4 18451076.5 38997660.7 15700320.5 22679230.9 31975338.1 21428179.7 12439854.1 10837119.1 13964082.5 16558229.2 17498552.8 18687923 15530038.4 20115781.7 16108648.1 18610810.7 15744449.9 24648371.9 35654971.9 23328630.4 26057987.8 15568272.6 36870903 29274197.5 33356535 16305374.6 18230679.5 24616966.1 15212461.5 27492539.6 26316321.5 41066032.9 19080279.1 11368814.7 17160964.2 29336263.9 30780806.4 30130468.6 18250761.4 29866054 38869275.4 16261534.4 15793065.2 27072259.1 19641598.4 21501251 22040725.5 17622877 21722286.7 13014452.2 15232052.9 31792352.5 19875034.3 32447668.3 22084264.9 9631790.9 14181889.3 15530993.2 15675201.2 12162776.8 13272462.7 30852450.8 31560836.8 23074635.8 23181993.8 25883515.9 30714064 37571975.9 40668766.1 23891790.6 35743333.5 30477281.9 24066545.5 18856182.9 17466576.4 14068059.9 20185510.7 21501722.2 23371413.2 21328418.1 18359026 13650017.5 17485775.6 18370004.7 37781284.1 20415411.6 15322618.7 25984740.6 17754451 16270122.3 21334784.1 18438026.7 15810731.5 12746014.5 16552563.1 19088600.4 18868352.5 13164535.4 15730051.9 19841510.2 21009949.2 12947298.9 27728966.8 42408417.4 23221326.4 27581537.9 27635783.9 18269423.3 24885244.1 3761980.4 25139884.9 14484615.6 29327162.3 14494179 19510614.6 15238934.1 20418249 21242225.8 26962772.8 21689799 10240053.7 12569748.4 14370546.3 39126318.1 15093495.4 21277998.9 25734428.6 30682384.6 15273940.6 22912860.7 24953190.6 18513779.3 7492185.8 18906010.9 16106480.7 32955714.1 25931214.5 42199030.8 19848335.3 21653965.8 14484552 19814511.3 28607785.3 19853939.8 29039367.8 19346977.2 30401073.2 14174707.3 20590691 17993086.3 20125539.4 21003229.4 28821843.2 34438668.1 21850882.4 25377312.2 14885101.5 16770416.9 15280360 13727058.4 31082958.1 23269008.5 31303496.2 29393143.8 31408781.8 33344483.2 34653295.1 15974604.1 31876300.4 31417388.4 34286054.5 28828333.5 23767338.8 32240902.3 41819426.8 26007539.8 23296180.3 30907031.3 29616948 30646078.1 17079778.6 17131708.7 17987863 26337289.7 18265254.6 18930274.6 13093370.6 20517818.4 19388112.2 19595754.1 15797908.7 10415565.2 17326071.3 14397412 18028038.7 20674795.5 16460396.7 20366282.2 14709648.4 17594756.9 16811911.3 12016057.5 11495184.8 12900031.7 13444973.6 147.0438_75.3 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 147.0438 75.3 3 147.0643_62.9 23095412.7 14232952.1 12662783 8840312.8 23937086.9 35320362.7 23254031.5 24262234.2 32854425.2 20607035.2 10012620.5 24831250.5 19668410.1 22794326.3 14624253.6 27366423.2 15697596.3 19430909.5 20468649.9 27286662.6 22735173.4 22589588.8 19243958.2 19009824.9 26956433.5 10452366.5 8850904.9 24008545.6 35633609.2 15478597.2 16437192.3 28097065.5 13768729.4 13196970.7 25012717 14745895.5 19211473.3 27635059.7 32894201.2 20968070.6 15229580.7 28402724.3 27791787 36278250.7 28289932 27256930.5 20260592.9 24412632.5 8514332.5 16180893.3 11582939 11907665.4 12173067.3 20446390.9 18993208.9 20901810.3 23825857.4 23702533.3 15629043.1 21845697.1 39018476.5 21970911.9 22014310.8 20532115.4 32079306.2 20762008.3 22818072 11372798.8 19713439.5 34801317.2 10092891.6 5394728.2 20024644.8 35829933.3 19371101.8 18053528.5 17834993.8 33534074.7 26991268.9 27485820 22098996.5 29249635.9 29011472.4 19649056.1 23141748.5 29423798.9 26555130.9 20150106.2 32338408.4 17969908.6 30209538.6 13351686.5 17549412.6 32538952.9 16848222.9 28200761.8 28486373 13129416.2 10977138.7 13080954.3 9379960.9 11147866.4 10994071.1 25906429.7 36257021.9 24463688.5 36294627.8 19383749.1 16206408.6 36357193.3 35800234.4 25956906.3 31892301.8 25623390 17166040.2 19670917.5 21137115.1 17857490 29431278.1 25754397.6 24592616.7 15789492.3 25014828.5 7501711.1 22049515.4 15857389.4 7740822.2 27353835.3 14998404.2 28217670.1 17579506.8 18098102.6 20219827.6 22287372.2 17825839.5 21848385.1 27478368.4 9099738 20861481.2 28079476.9 30609917.6 21998855 24455424.8 25424707.8 19144741.5 19607778.5 25594739.9 12619557.7 21983207.1 11787667.7 7914310.6 7496452.6 24569701.6 12035523.3 12758911.7 11700818.8 24089114 13404246.1 15390056 25296702 23301817.6 27712792.1 8217622.5 18316947.6 16745180.1 33574763.9 24101456 18280946.8 23353807.3 22295548.3 23045008.2 28204802.1 21278784.8 14968685.6 8786209.9 18800698.3 14090166 32136829.7 30543781.8 39677357.9 25590930.9 20504188.7 24778701.2 27439320.5 33891895.2 26277900.6 22268921.8 22648464 23886144.8 25550323.9 29811349.4 25607379.1 27337170.3 20321062.4 18187978 34668367.1 17847197.6 13055446.2 15835707.7 11433761.3 9641003.8 14657257.2 30324851.9 13377829 16791666.6 21813688.6 28170289.2 35822035.4 25162509.2 13595541.4 24062625.8 28278634.7 30940893.7 30935685 31467492.6 27918647.4 33077955.5 22923294.2 20314559.3 26901246 26956433.2 31504234.4 13200556.7 13676439.8 16807127.6 35404059.8 24307074.1 28587378.1 15370426.9 25150649.1 21753839.4 23488444.1 23052861.9 21617505.9 3124450.7 21681392.3 22332462.3 24089635.3 12494911.9 25486195.5 31139692 20305633.4 18045971.5 13058523.1 11140454.9 12020679.9 17724572.9 147.0643_62.9 C00659;C00772;C00966;C01053;C04237;C06006;C06104;C06762;C14463;C16272 2-Aceto-2-hydroxybutanoate;Mevaldate;Mevaldic acid;2-Dehydropantoate;(R)-4-Dehydropantoate;3-Hydroxy-3-methyl-2-oxopentanoic acid;3-Hydroxy-3-methyl-2-oxopentanoate;(S)-2-Aceto-2-hydroxybutanoate;(S)-2-Hydroxy-2-ethyl-3-oxobutanoate;Adipate;Adipic acid;Hexanedioate;Hexan-16-dicarboxylate;4-Hydroxy-2-oxohexanoic acid;4-Hydroxy-2-oxohexanoate;(R)-3-Hydroxy-3-methyl-2-oxopentanoate;3-Hydroxy-5-oxohexanoate M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;InChIKey=VUQLHQFKACOHNZ-LURJTMIESA-N;InChIKey=WNLRTRBMVRJNCN-UHFFFAOYSA-N;NA;NA;NA 147.0643 62.9 3;3;3;3;3;3;3;3;3;3 147.0765_79.3 7475092134 3150129516 3466136168 3372319427 6295324249 7023950421 7277477009 6256926279 7668344645 6932334817 4146801597 6994137039 4765305595 5538481330 6304364049 5525255599 6146513552 6449186654 5879623754 7486721747 7627336404 8669418215 6592777020 5224856933 8122172776 3651068175 3522209306 5946120983 11079046436 4484178635 6614960749 7028459633 5123408673 5885529267 6472608222 5214797777 4815694111 7766680704 7424187960 5146241343 4556068624 7170876981 6112985815 7055895960 7073413099 8200853093 7260546813 7034331464 3082987337 2918529967 3129690850 4033314485 5049587463 5066774972 5903197546 5610396723 6130409818 6549300027 5870478002 7411678452 9055952630 4865032320 7205559242 5855046789 9877318312 8021099285 8524632282 6251351831 6656061135 8450944614 3600942275 6254584307 6694345484 9331110055 4304584175 4304984202 5702615114 8083835622 7254667570 7775584234 5676514617 8801123934 10012355480 4620677289 5796203366 7751652902 5666741804 6219037429 7299905207 4964904272 6717827809 4081031975 5642405890 7745763835 4920686382 6662540818 7212687106 3128836380 3118217810 3221870033 2927152098 3072827316 2929437601 7682462676 7593373026 6032162882 6983808537 6158878342 6862123335 9707634318 8691944783 6701612075 9152371266 8561572277 6635962506 6130130688 5101500400 3556762043 5729701828 6260432832 6387043343 5701374194 6079442167 2904660527 5826429752 5615647980 8541505535 5971803630 4028039827 6828285742 5251631962 4876789789 7444444078 6532372478 5048109112 4566102829 5453745509 3655188489 6962336772 6308935326 6609601500 6484086766 7371707470 5440947226 7610579166 9881856197 5619973167 5416751382 5436706287 3591169779 5567571280 1601590305 6659193001 3781064992 6395982060 3839251365 5787949719 4592278858 4136621270 7155685752 6817432102 7456929181 3952337586 5048400632 4976651149 9378516601 6252672353 5909842180 5993960842 7746288439 5652152087 6967483592 6413891033 5291804508 2202497886 5027826006 5501049868 9201656767 7405219749 9957259283 6661649026 7255650733 5579491555 6076319499 6883343323 5552545276 7175866390 6070719200 7928285448 5670789910 6813718777 5732639149 6857998795 7316089174 7267936309 8151333079 4766658192 2961678219 3616259129 3535501318 3573219817 3512409811 7596616771 5313420444 7743494957 7701372717 8433351751 8495693388 8583009791 4294499115 7867258651 7917206901 8336896780 8396595276 7130520749 8164324650 8654474981 6579492879 5929898574 7629931296 7317738215 8819337949 4087207611 4036031229 5982257564 7677983145 5775438544 6345337879 4879305541 6970119665 6575015592 6395090545 5522902349 4171173017 4642370581 5888220044 6051894689 6607194812 4046533162 6467664959 5717094002 6426447179 5499645115 3102266790 2917588779 2768768075 4877488698 147.0765_79.3 C00303;C00303;C00303;C00303;C00303 Glutamine;2-Aminoglutaramic acid;D-Glutamine;D-2-Aminoglutaramic acid;Isoglutamine;45-Diamino-5-oxopentanoic acid;DL-Isoglutamine;L-Glutamine;L-2-Aminoglutaramic acid;3-Ureidoisobutyrate M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA 147.0765 79.3 1;1;1;1;1 147.0804_86.7 0 3797447.7 2889651.8 1724305.6 3754437.9 6875968.5 3378085.4 0 10734709.2 9519059.6 4527276.2 0 3829818.5 4293620.5 0 0 0 0 0 3576464.3 0 0 4042551.1 3462624.5 4263700.5 2703455.2 3541748.4 3731458.6 0 3808951.3 0 3435490.7 4105259.3 4168483.3 0 2803079.6 2516594.6 0 0 0 3332663.2 0 0 0 5208570.1 5451461.4 3310319.8 0 3077389.5 2479175.4 2868801.5 4246008.1 3846388.9 4225558.3 2920675.3 3071142.6 2559477.6 5189079.4 4935918.6 0 2794724 4911528.3 4873322.1 3492506.3 12314577.6 4518913.8 6962635.9 2930136 6182383.7 0 4737680.4 0 5645385.2 0 3015672.1 3568495.5 3027554.8 0 0 8228117.8 3210601.9 6175437.1 4709876.6 3169304.4 2626680.9 5016010.7 0 3944791.6 2716222 2275715.3 2961447 2927532.1 3235189.5 2032153.3 3771618.4 0 3833227.6 2514821.4 0 4295712.4 3652884.4 2855762.7 1711729.1 7018765.2 0 4481377.3 6742220.4 0 5335161.7 6154720.3 7879995.8 3721421 8055647 5480237 6700079.1 1645674.9 2578698.7 1772608.9 4255382 3232242.3 3209507.5 5255684.6 2958482.2 1581154.5 3492176 2964488.9 2678545.3 3805530.2 2636043.8 2981696 0 3151243.6 5660968.6 5193218.7 0 2057901.9 4500366.3 1579196.5 4183078.8 5202108.8 0 0 4269127.3 2469548.4 6273436.1 3460330.9 2594167.7 0 6757432.5 2120686.2 1245535.4 0 0 1494495.9 0 2689098.5 4024426.8 0 0 3539170.5 1815819 4059949 2273502.2 2873647.8 2685140.7 0 5696853.9 0 5213852.4 3016247.1 5499076 0 7923627.1 3274130.5 1083304.4 3602063.5 3063887.4 6276488.7 0 7161515.3 4139948.1 5534363.7 3048982 5059728.1 0 5663846 4841073.1 0 4293344 3786616.4 8920562.3 4391094.4 0 3494120 6164132.8 2613452.6 0 0 3747869.8 3138956.9 0 1160288.9 3398679.5 4306376.5 5052588.6 0 7592246.4 4168529.6 0 2483259.8 0 0 0 4771786.8 2842070.5 5086298.8 7158605.5 6141231.5 6468547.9 4074085.5 7206938.7 7279403.8 3304190 1926048.2 3658739.9 3379426 6774963.5 2426058.4 3117056.5 5351913.9 3608206 0 3835730.6 3341824.5 1984562.4 4001592.6 7218994.5 3037880 1207284.2 5244627 3851598 4049270.7 4988641 2002323.2 1217087.8 2576162.5 2833461.2 147.0804_86.7 C20284 Benzenediazonium;Benzenediazonium ion M+ACN+H Unique NA 147.0804 86.7 4 147.0805_18 0 0 0 0 0 0 0 0 0 0 12244884.9 0 0 0 0 0 0 0 0 0 0 0 0 5731799.1 0 141336 0 0 0 12036026.9 0 0 6050899.1 0 0 3153122.4 5174819.9 0 0 0 0 0 0 0 619145 0 0 0 0 0 2517018.3 3733656.9 490256.9 740990.6 592799.3 1597264.8 709422.3 1238222.9 664546.7 0 819192.3 1558205.9 637164.2 688095.8 610788 882471.6 659317.9 1216648 821338 0 1488917.8 0 841109.2 0 1818436.1 848609.8 643053.6 0 0 861226.1 935533 667938.8 619065.3 719223.1 857939.7 6173586.1 0 772452.4 713787.6 657205.6 827113.8 1055517.2 709697.9 712284.5 803347.6 0 642393 1291313.6 0 923173.1 250131.6 0 0 0 0 0 0 0 0 0 0 0 0 0 7175770.7 0 1971580.7 4789683.3 0 0 0 9521967.6 0 134885.4 0 314248.9 0 0 2548158.9 753354.2 0 3533195.9 2751330 701234.1 0 2608127.1 0 0 0 1536970.9 0 0 0 3043881.2 1887974.9 7483285.3 949035.7 0 3001719.2 5052886.3 0 0 0 4222575.4 0 0 222942.5 0 0 0 0 0 2151195 787260.2 7375318.8 0 0 0 4759118.3 8993.9 0 0 0 0 0 7319014.1 7044864.4 0 0 0 0 1400546.2 0 0 0 0 0 0 0 479639.3 593909.3 0 0 327299 0 521872.5 0 0 8027759.4 690841.3 0 239108.9 560949.4 286096.7 558352.7 0 535062.2 417396.7 0 22380442 0 0 0 313895.7 2968094.4 398174.9 305367.3 436744.5 307643.1 439975.6 317404.3 314104.8 389491.6 384587.7 476661 388376.6 1997690.8 2349591.8 443305.7 296674.2 454621 0 312572.5 493639.1 277827.8 305244.1 261693.7 304692.5 18897077.9 417050.1 486025.6 312167.7 405255.3 300585.2 384449.2 1174833.6 849334.7 147.0805_18 C20284 Benzenediazonium;Benzenediazonium ion M+ACN+H Unique NA 147.0805 18 4 147.1026_83.2 0 6401733.7 5982969.9 3314418.9 5770838.6 0 0 0 2177313.4 5160260.5 6078643.7 5131400.7 5548209.1 4254327.6 5522564.2 4625100.9 0 0 0 4791182.8 0 3664728.9 4991156 0 7348318 3434803.2 0 4631806 6644244.2 6218010.3 7804004.9 6026096.8 6011223.4 4334402.2 14845510.3 3189160.3 0 5899139.4 0 5096745.1 2886453.1 0 5900245.2 0 6051831.1 7202077.3 7968725 7859481.4 3328859.4 3603813.9 5613346.8 6217849.7 4964002.6 6395901.9 5454472.9 0 3598431 6908473 4459133.1 5109475.2 6495997.3 4161026.2 6628453.4 4079818.2 6843393 7036898.3 8211574 5816759 5459933.3 6301643.2 3158854.2 0 5357467.7 7395051.8 4762464.2 7293482.4 4034273.8 14736050.6 12767295.4 6315880.6 4222127 8701260.8 10085655.9 5094219.9 4175305.5 8055050.1 6058474.2 4303539.9 5912861.6 4152058.8 5164965.2 0 4089866.8 5042640.7 5311852.6 5188313.4 4584181.9 3521596.7 0 7183013.4 4818439.8 4042200.3 4453814.1 6679338.3 7257213.6 4928220.2 7978083.8 0 2686512.4 10329823.6 7019610.1 6306665.2 9588064.8 6723245.4 7902796.2 0 3188939.7 2684588.8 5112529.2 6572892 4795221 0 4982035.2 4713256.1 3401435.4 6177862.2 0 4362701.9 3844732.2 5849807.7 0 3253118.7 3853561.1 6221799.2 0 3824656.3 4467866.8 0 4931116.2 5309061.7 2933615.8 0 6490985.1 5506485.1 6093880.5 9473040.6 3913891.3 8079597.1 13004939.1 5028748.2 5991004.4 0 2852804.6 1176278.3 0 2937584.3 3266492.9 5263413.5 0 3971753.7 7332649.9 5131865.8 3023797.1 4412217.6 5249516.6 7660571.2 5761661.5 5701591.3 5352778.6 2823872 5021242.1 5794040.3 12559730 6947732.8 0 3543361.3 4872471.9 9337334.4 0 9865599.6 6770097 6388441 4544055.3 5329166.1 4167982.2 6508092.7 5488444.1 7704393.4 7470988.2 6519927.7 6925743.3 4564173.8 5065108.2 8911204.1 6663698.2 7294521 0 0 6053377.9 3653953.7 0 2356293.5 6261872.5 4262780.8 8377973.4 10299161.3 12299453.6 8775180 7080078.6 3259863.1 6362635 7681490.9 8919208 7720716.2 5351383.8 6808559.3 6355266.2 6211893.8 4925146.7 8204235.5 6277831.1 8775993.2 4226687.6 3581580.1 6124013.3 8142244.4 6588611 5132862.8 5201294.1 5697611.4 5730830.8 5791460.1 5658775.4 3098211.5 3253597.2 5122814.8 5324907.3 7075602.3 0 4808692.1 5110859.5 5938278.3 5230762.2 0 1754103.9 2479887.8 1990254.1 147.1026_83.2 C06535 Physostigmine;Eserine M+H+NH4 Unique InChIKey=PIJVFDBKTWXHHD-HIFRSBDPSA-N 147.1026 83.2 4 147.1091_78.3 28608700.9 10637796.1 12622338.1 12186353.3 25263518.3 27638096.7 28516148.1 24627891.9 28740802.2 26386440.4 14854402.8 26528871.5 17626602.8 19994382.2 23642982.2 19063734.5 22067692.3 23027082.3 20182666.1 26387531.9 26612671.6 30396872.2 24514493.4 17441637.9 30768617.7 11027054.5 10687300.1 20060683.7 37723645.7 13474256.2 21098811.5 23495533.6 16062320.3 19647172.5 20272863.2 16127745.3 15014254 25824018.4 25180951 17713488.8 14912365.1 24333318.7 21207771.4 23480263.8 26558045.3 29840728.2 23854006.4 24007388.6 9117769 8626247.3 8998354.7 12153562.2 15508084.7 16183345.6 19994594.1 18920255.1 20923282.4 21949546.7 19454693.4 24938459.1 33285728.6 15624035.7 24939306.1 19382031.2 34374798.4 27316785.1 29489815.4 20802305.8 21995831.1 27865523.8 10043245.6 22294384.5 23511562.3 34191720.4 13643955.7 13432664.6 20126978.1 27729841.4 25850429 28557708.3 18594081.9 30825210.2 35990720 15150316 19855914.3 26769289.1 18686708.5 20959298 25884580.2 17307282.3 25404429.1 13407093.1 20044956.7 29849032.6 18420280.6 24773539.2 27667552.1 10070436.1 10134074.4 10059247.5 11690623.4 12286733.9 11977023.8 27463588.6 28553835.9 23006397 26611532.2 24860295.1 28347314 38668166.8 34959575.4 27421698.9 33393165.3 31366365.8 25084281.7 22958166.4 20490304.5 15354753.6 22548610.1 22983329.7 23005070.7 20008495.6 21751303.5 11962529.1 22221991.3 19850093.7 43146235.9 20904071.3 14517923.4 23051010 18654505.1 17632499.6 24933345.5 22167183.6 16756303.1 14955173.2 17542153.1 13579568.4 21976935.2 17283357.4 18682182.7 20204527.2 20269888.1 17703859.8 24615736.7 29891181.4 16321897.1 16265078 13987895.3 11086729.9 18704445.5 5000178.9 25291096.4 8674036.9 22950300.5 13848396.7 22134845.9 15820003.6 14569563.1 19728928.5 23120667.6 24199764.5 9251510.1 17734439.1 17035152.2 35016793.5 21552317.6 20323869.7 20932162.7 29699975.2 20678636.8 25461164.5 24224717.9 20520171.9 7066552 13878894.3 19426705.7 31701952.5 27189336.8 34792803.5 23804384 25241108.5 19671178.6 21146575.9 23701322.4 18646461.5 24872160.9 20952857.3 28966376.9 18620672.2 24383325.7 18829152.9 23933045.6 22781113.4 26225154.6 30587299.9 14766417.3 12970351 11899855.5 11384943.8 12144289.9 12303659.5 25213750 18049870.1 26147743.1 26711371.7 29417524.2 29463559.5 30925132.7 15001734.8 28607292.6 27281366.6 29683438.4 28689952.4 23390404.3 30721075.8 34535008.1 27865468.6 24985812.8 31916959.4 30292453.5 34323533.9 15325022.5 14640047.3 22193166.3 27565379.7 19321960.3 22185752.6 17085048.4 22014607.7 21712798.7 20468862.3 17854971.7 13524157.6 17112037.6 18861571.6 19620892.9 20808570.2 12847970.5 20998783.1 18945744.9 21024920.4 18142404.6 10178786 9671240.3 9108520.6 15613624.4 147.1091_78.3 C17063 Salicifoline M+2ACN+2H Unique NA 147.1091 78.3 4 147.1128_86 1150258360 1154926990 661420311.3 691354574.3 1283206511 903083473.7 1194118122 881210600.2 1086765773 833749343.3 1030905758 712269174.8 696710983.9 1114567666 1219155471 588058881.2 926409620.3 1088505711 1013925135 1392681588 1089195519 1182354223 1009275676 890395875.6 924626970.1 764344846.5 805650512 1004238909 1985650947 1444946943 1120127231 1218012792 754195368.7 727395442.7 1677008008 768167184.3 665098423 895626569.1 1264816563 779896252.1 589388425.1 792785051.7 1067446302 1210634685 1012075894 1614705023 1337140232 1443416444 457216391.2 431888367 1215641147 1530203232 1488466452 1492452025 925378593.3 971112439.4 938278634.2 999162842.7 941502126.3 1065986623 1227103512 1724158640 1297467281 866721294.6 1438834101 1406366026 1775870066 1022135901 1235506692 1516982843 1129199081 829030420 995916385.8 1341890854 1176221386 1192449478 800153908 1532421596 942120112.7 1232111946 756045751.8 1526290120 1609693930 943075759.9 826819712.4 1485434536 755734559.8 842714180.6 874287081.2 542702527.9 849691980.5 464282837.6 629430125.5 798348848.5 1036924333 819731092.8 955948409.3 649641371.1 589013388.9 1243645387 1360533387 874449421.1 838091111 1076712566 1018847224 804854758 1282717580 1027962922 913744670.9 1716168167 1292181501 1009157546 1318314731 883869705.9 1429240500 611923135.8 791112051.5 734237375.8 799154313.5 755625118 661728359.5 1173457110 771774310.7 763898326.3 1037404584 949755962.4 961827284.3 898817100.3 862216111.8 1284467457 781535140.5 798392612.2 1004984394 936711079.1 738836720.2 716476123.2 970878453.2 1624306014 1034180877 903396625.2 1009211015 701326823.1 816402286.4 771642433.3 1038973674 1668037345 1312598230 1239503452 2409312743 1328276710 1418645655 229701466.2 719685439.6 711131413.9 1052283330 567797695.9 616042400.6 842887112.9 577832121.5 1126481292 1001375625 1123786064 641225666.4 689294895.3 839040929 1261961167 1017109085 1027668600 1076206557 936872621.5 943987182.3 890925973.8 973850045.7 1442008759 325712066.8 820579705.8 1071820216 1567972478 1145755939 1918814158 1509571877 867233503.8 921843479.4 910101306 1256447768 1024302030 1020805904 721570501.5 1280033240 898285531.5 1005070517 1175488918 908808221.5 1490458941 1000493704 1229514400 939367348.7 507880290.5 1337568295 1284336869 766161867.7 687819853.8 1107279606 1037945311 1580158265 1085901605 1494696544 1637179148 1138897950 621564944.6 1046151500 1027120449 1115828599 1651785685 1215091960 1251511049 1149614005 1125950989 888427575.8 1474592211 1437595774 1717320287 987422689.8 993112790.7 1248710014 1267149808 1346658400 1115049013 779291021.2 1122743747 1032131997 887799416 758454073.7 643925417.7 1251856545 654394202.9 637411525.8 1098509862 524830416.4 913112244.6 731306146.6 926775132.2 831411306.7 451179337.9 414216735.6 666539398 597995131.2 147.1128_86 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 147.1128 86 2;2;2;2;2;2;2 147.1169_25.9 0 4256539.4 0 0 4045797.2 4211541.2 3030088.9 4010171.4 5096384.1 5664713.1 9349445.2 3559152.6 3059075.5 3121632.9 3183918.2 3712293.9 3148457.8 6976913 8518873.7 4428089.4 5454331.4 3838142.9 2844106.8 4364955.5 4519292.8 1507460.5 0 4607768.5 3681770.7 12240911.5 4262412.3 5014402.9 9092529.2 4087679.7 3136862.7 5195169.2 6980268.7 3831945.1 0 4752986.7 3882569.2 5469404.5 4842200 4135427.2 4593544 4404873.9 5871782.3 3257832.7 0 0 2126286.1 4680881.4 0 0 5554046.3 6100516.5 3227980.5 4192258.8 3791998.7 5556335.2 6351169.9 6664609.5 4290322.3 3451875.2 4155210 6280683.4 4245160.7 3055787.6 6592414.6 0 6889202.2 0 3424877.1 0 0 0 2541558.3 0 5229421.6 4827283 5127677.7 4379061.4 3619803.8 3168825.5 3956727.3 4284895.9 7929680.5 3220547.4 5481261.9 5990705.8 1920301.4 8478345.7 3303800.3 3402055.1 4270902.2 5596262.6 6136192.1 0 0 2288652.1 4896836.5 1325512.7 0 3043825.9 6684874.2 4796407.6 4891004.6 0 6116324.9 4571143.9 2872787.5 5263028.3 5086984.1 3347622 7743957.7 2501957.1 9388860.6 6558027.7 4269878.4 6032836.3 2387450.3 8285944.9 4328582.9 0 5266514.2 7858672.3 2036842.9 2988103.8 4888426.3 3327984.6 0 5603800.7 5610216.5 8110996.7 3618735.3 4048990.5 3538073.1 14376.6 5401716 5580082.3 3835393 5022279.3 2328975.5 2803762.1 4738534.3 4480375.1 0 0 0 4052575.6 858746.8 1658932.1 4489446.9 3794735.9 0 2863345.6 5608348.3 5055059.4 0 4186080.9 4066060 4155476.7 4799946.7 7191043.2 6925206.6 4330858.4 5932188.6 4407960.6 6592099.3 3491093.9 3851491.7 2318145.1 3386828.7 3241439.2 0 4868817.6 7029358.7 2842908.9 6622944.8 3747948.5 10645923.9 2798064.8 3599937.9 3388890.7 0 6092849.3 4700106.5 5250841.4 2794632.8 4581076.4 3092036.3 4083817.4 9157168.6 4669151.9 8080347.9 3351172.1 0 0 2193337.3 3159547.6 0 0 2863340.7 6919316.9 3362297.7 3449382 6990644 3443115 3221307.4 6006736.2 4447700 4750569 6020503.7 3385945.6 5550081.2 3096704.8 6019532.1 4087602.7 3931856.4 4436753.8 5632281.7 6003858.2 0 0 8547095.9 3979888.1 6590187.7 3813143.6 3553349.2 4712290.8 5471768.9 10055683 2299900.1 4240081.1 777607 5855057.4 2870755.4 5032611.4 7981220.4 5175996.5 3521313.8 4959471.5 3221840.6 0 0 5341258.1 3027340.5 147.1169_25.9 C08490;C14226;C14466;C14697 Jasmone;cis-Jasmone;p-tert-Amylphenol;4-t-Amylphenol;4-tert-Pentylphenol;4-n-Pentylphenol;p-Amylphenol;4-Isopentylphenol;p-Isoamylphenol M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O Multiple InChIKey=XMLSXPIVAXONDL-PLNGDYQASA-N;NA;NA;NA 147.1169 25.9 2;2;2;2 147.1223_66.9 19310560.8 13585585.6 11431203.1 12780825.6 19919040.5 21475579.4 17656790 4328390.3 27073741.4 27020360.6 23779010.3 20736314.2 18096840.4 23304021.6 17761176.3 14997438.5 17908479.4 18252385.1 25661529.6 18847967.3 17850424.9 27386272 15285392.9 12395842.4 16661688.8 11925909.5 14173194.2 29364840.3 34570720 24344930.5 15524020.3 6055777.8 17701329.8 15359173.1 21402939.2 18226037.1 12076795.3 16751896 23131134.3 19166700.4 22366482.6 18363274.7 18695907.1 16650699.5 27108980.1 32006247.9 14253781.5 20056102.5 10455804.6 10859429.2 14234363.5 13032938.6 15993866.1 15204096.7 14486634.2 16351890.2 26109210.1 27058643.2 18589073.3 27886331.1 23659933 28212555.5 20542174.9 14490052.4 31776403 19157542.2 25086222.8 17756268.2 20368760.4 20366819.7 23369744.5 16209876.5 20284516.4 19300897.8 11954560.7 12832838.2 15357463.4 25228173 28779306.1 22501107.2 17655094.5 28018885.7 30634929.9 12077588 20209263.8 24062173 19680417.6 17807800.1 27536457.6 12661763.2 23175169.2 11698510.1 16571677.1 12040914.7 11834480.8 21543126.6 19265435.9 7922743.5 7453277.9 12689381.7 13372849 11085518.3 9838749.1 24915230.5 22080159.3 22623177.1 22274239.3 24649206.6 13675687.3 30272042.5 37737993.9 20405184.3 36056465.8 21389593.8 17472293 21664558.9 20745379.3 11524446.4 24016348.2 16155244.7 18640999.3 17766850.5 14756352.7 9727219.2 18416205.6 16081308.8 8277037.4 17089100.1 12741427.5 24666087.5 16731220.9 18750245.8 21838821.9 20928176.2 14099393.8 17760071.3 18414235.4 10974115.3 16429601.2 11907439 27200154 19507095.7 21908512.1 18110734.2 23471859.9 27241319.9 17315852.8 17305357.9 20630257.6 10840090.6 11284746.9 3959314.2 24007194.4 16788923 15035956.5 9782927.2 13344314.8 0 0 17856729 23976914.3 22156579.3 12808707 13450483.4 20125872.2 30997455.5 18876832.1 12522260.6 18038046.5 15299945.6 15779379.1 22000500.6 22486002.9 11126534.4 7523011.2 20918015.7 15656550.7 24528628.4 26306465.1 22391731 26469998 24197016.7 13334338.9 21587800.7 22375281.3 24888619.2 28383211.1 16645529.1 27424163.7 13934560.9 20884644.2 23679541.9 22818071.4 20135824.8 29321870.7 20098004.7 13610302.9 11596049.9 16200836.4 12188133.1 0 9727381.3 22367720.9 21076205.5 30438144.2 24376455 21311126.8 24514739.1 22468618.7 23502177.6 15810749.7 18281032.7 29552750.2 25054941.5 19564669.2 31808644.9 23549816 26550731.4 15257189.7 27287607.6 21902152.3 23924129.1 10189629.4 10850187.7 21250458.5 24169316.3 21920279 19346319.4 14172339.5 19266377.2 25724075.3 19938722.1 15851978.3 12665889.3 9745016.2 16207222.7 25905000.9 17213778.7 22369630.3 17064189.7 14997058.9 13226911.4 15469104.1 8909755 7330374.1 9118853.2 14527738.5 147.1223_66.9 - - - - - 147.1223 66.9 4 147.1452_84.9 6941471.4 3608128.1 2812108.1 3140170.6 5465947.8 0 3790059.4 5347547.8 6248388.8 2499432.2 3672032.3 2189352.7 2084678 3401836.3 2968451.1 1788202.8 0 0 3741279.9 3778646.6 4752287.2 3090927.3 2929048 3656515.6 2639041.5 2389942.9 2799681.1 2818213.1 5332164.9 3579982.7 0 2995862.6 1751663.9 1621960.9 7441140.8 2128282.6 3187577.3 1665343.8 4433251.8 1840976 1484323.3 0 2732626.8 2850385.8 2539818.3 4309787.3 6069468.2 6749586.5 1279204.8 1584903.5 3778835 5552820.2 5368659.4 5077238.6 2172027.9 4459477.1 2049073.5 2535597.7 2140508.4 2699571.5 4669732.9 5540772.4 4311952.6 2385227.3 4669272.1 4916182.1 5804113.6 3128561.6 3285930.3 4270260 2982317.9 0 3142993.3 5870126.7 5047545.8 3952412 1659357.9 0 0 4162428.4 1507115.5 5596428.7 6528927.6 2877572.1 1894190 5380258.5 0 2713261.5 2212817.3 1039122.4 2384718.4 0 889540.2 2512836.7 3448365.2 2010383 3102004.4 1345769.9 3054111.1 4636767.9 5289733.7 2382384.9 2255185.2 4450886.1 2866316.3 2651975.7 5015840.8 7347961.8 4515589.8 7926512.9 5339858.1 3552049.3 5704399.7 3238103.8 5802336.4 1383708.3 2423153.4 2890990.7 2585450 2120295.1 3043112.2 3092227.5 2030191 2180600.6 3463784.1 4571850.1 0 2242107.8 2488733.1 3290192 0 2122813.2 2821523.4 2613602.7 0 1629665.6 2774248.9 0 2463723.5 2577281.6 2883169.8 0 2952810.6 2620484.3 3613254.8 6224021.9 3967457.1 3811956.3 7927547 3770867.4 3853968.6 0 1116068.8 2345065.2 4550289.7 1331852.5 2469187.4 0 0 3711787.3 3064469.8 5514180.4 1602648.1 1691116.6 3783668.9 5661530.6 2808888.4 6820477.3 3077962.6 4688892.5 3145320.7 3286839.4 5517505.7 5349778.2 0 2461707.9 3502646.8 6812766.5 4270603.1 5489261.9 4023280.9 2255988.9 2826851.4 4280863.9 3960115.7 3075782.7 3032512.6 2863137.5 4729975.3 2756698.9 2382277.8 3806918.3 3307054.1 6381725.9 3231245.5 4552414.3 0 0 3116447.7 3708192.2 0 2505784.7 4283834.9 3355853 5476493.8 5824954.1 4685389.8 4605781.7 3729074 2589705.8 4135514.1 3642388.3 12042232.2 5777888 4261596.8 4670978.8 3882191.6 4520739.9 3200438 5059136.1 4680519 4723601.1 3020700.2 2729263.9 3848762.1 3713981.4 3474909.2 3099957.2 2465432.3 3094797.7 2926986.8 0 2843261.4 2160186.5 0 1964885.2 2008985.3 2897685 0 2827627.8 2603360.2 2601450 2564440.2 1686152.7 1916494.2 2149323.6 2035578.1 147.1452_84.9 - - - - - 147.1452 84.9 4 147.5161_100.6 2772594.9 11565897.7 10411423.3 11923420.6 6501194.6 2677051.4 4068007.7 2431049.3 3221536.1 2999956.9 2322548.5 2564297 1806511.6 1715821.1 2686231.8 1728217.3 2515033.5 3499855.1 2105055.7 3682928.6 2715209.8 3826388.7 1498691.3 3923849.4 2013397.6 13439294.5 13862553.6 1292814.1 3340980.4 1585607.9 2785943 1663227.4 3429613.8 2906580.8 2632791.9 2895117.4 2981164.6 3632338 2575434.6 1798020 2272858.7 2116460.5 3991085.7 4745466 4509380.1 5819479.1 4787028.4 3963321 10293191.6 9401586.9 23132494.3 25562052.2 4017007.4 11073929.8 2640136.7 3389354.3 3657691.1 4546018.6 2643309.4 2809099.5 3547395.2 2664975.1 3312537.5 3085310.1 3911695.5 3147493.6 2961111.9 2851759 2815100.3 4137299.2 2312203.4 2638049.4 3989891.9 3102298.3 10888374.9 9239880.5 3693389.1 4231788.8 4626576.6 3386129.6 3315871.9 3936618 4961506.6 4774916.3 3226054 3497710.8 2891842.4 3933912.3 3092597.7 2342456.3 3593344.5 2914659.1 2369662.5 2316367.8 3873185.6 3570867.4 2885429.7 7190488.3 6134237.3 24141725.6 20692211 12716808.8 13919132.7 1866055.8 2216420.6 2033541.1 2347995.2 2691044.8 2194214.7 3066491.3 3423172 4573365.1 3768072.3 2699204.8 3267363.2 3305895.1 2432218.5 1923364.5 2658810.8 2195093.2 2867906.9 3056869.6 3055901 10049731.6 5033605.1 3433779.7 3686680.2 3038714.7 4150281.4 3497528.5 1854774.8 2733190.1 3439218.2 3495079.1 1653965.8 2033995.2 3417299.3 2453278.9 2769526.2 4412325.2 4379040.2 2746409.3 3769820.8 2614135.1 3432794 5663513.2 17100325.6 9784896.6 17981463.6 4302324.5 4698510.1 1566819.6 1158057.8 1772080.4 1461377.6 1106440.5 1261685.7 2943109.7 1748745.8 2021626 2171576.7 4926856.1 2598011.8 2422080.7 1637225.3 3988243.6 2292914 2977496.8 7504789.6 2963481.3 4630177.9 5241106.3 3226463.3 23131795.3 5147534.7 2965270.3 3846289.5 6551863.9 4838578 4728800.5 5112111.1 4839243.6 3001887.6 4822196.5 3918388.8 3798541.7 3630603 3407819 5690727 3084102.7 6562016.2 3594682 4083111.3 3684009.4 1954336.7 3357538.6 15675211.1 9060562.4 15574558.4 16681378.4 12086145.1 10857717.4 3736827.9 1504175 3192459.9 4038538.9 2968539.9 2645765.7 3790982.2 1864325.2 4488311.3 3042856.9 288212.2 3009629 3986890 4518582.5 4495400.7 4128089.9 2385887.3 3117727.7 3391204.1 3639746.7 26023135.9 9438115 4366521 3896776.6 3720379.8 3279932.2 2648992.4 3827939 4122322.8 2715284.9 3513191.6 2813738.9 419304.5 2430028.4 4125699.1 5368451.3 2592623.7 2289300.3 2234134.3 1669853.4 3880782.7 6363076.2 5335759 8893555.4 2400830 147.5161_100.6 - - - - - 147.5161 100.6 4 147.5161_292.4 1719947.2 2465178.8 2207966.9 2239299.5 1904347.5 1820579 1467141.1 1648957.7 1481298.2 1417356 1166689.9 1804530.6 1804296.4 1583721.1 1201060.6 1648865 1568627.2 1865907.7 1847216.6 1857098 1086316.1 1786691.8 1327892 1589450 1494613.8 1999492.1 2354339.2 1656135.2 1108385.2 1378079.6 1169782.5 1543723.5 1437722.8 1816447.2 1487387.7 1647895.3 1280772 1900764.9 1417796.4 1128922.7 1518727.6 1518269.4 1718435.4 1403044.4 1777075 1949589.5 1699040.9 1938737.9 1703774.6 2667417.8 2387358.6 2603813 2173807.2 1192193.2 1539173.4 1834292.9 1192274 1781751 1669067.4 2019599.1 1377997 1363335.1 1532632.7 2038542.4 1703935.6 1492727.6 1942287.8 1631311.7 1997813.6 847076.1 2029230.7 1907403.5 1770355.4 1182577.9 2002242.2 2120939.2 1449888.4 1156249.3 1887171.3 1918185.4 1389902.3 1987514.6 772896.6 1870508 1867357.2 1447522.5 1961693 1740026.7 2019570.6 1613651.5 1734269.5 1639273.2 1630012.3 1441839.2 1878883.3 1652011.1 1594708.3 1795406.6 2211161.8 1601252.9 1866842.2 1322065 1594699.6 1822936.9 1377568.4 1218971.1 1533734.8 1518433.2 1336910.6 1459563.9 1818171.6 1347226.2 1847117.8 1791293.3 1745570.4 1789957.8 1138560.5 1693450.2 1853176.8 1525423.9 1236459.7 1759963.4 1141408.1 1785439.8 1576269.5 2046391.5 1922191.7 2354073.7 883716.7 1672137.4 1271293.4 1853703.3 1903859.9 2368940.6 1807022.9 1700281.8 2195113.1 2059239.1 1953755.8 1438529.8 1869581.5 953284 2004675.4 1833339.2 1872420.2 1455666.1 2261467.2 2043127.1 1915378.4 2059608.5 1305037.7 1289362.3 1864575.2 2342554.2 1076796.3 1686779.1 1601193.9 1636283.2 2410028.4 1540845 1430780.9 2254163.4 1665919.2 1695709 1846438.4 1904954.6 1796174.6 1564596.9 1558274.4 2096621.1 1658836.7 1836397.4 2273814.3 1657614.6 1250566.4 1422528.1 2308292.5 1663659.4 2017982.1 1860816.3 1198952 1072792.7 1746055.6 1509044.6 1656943.2 1540938.8 1550362.2 2281790.9 2173507.3 1277237.3 1879146.8 1763103.6 1754142.3 1629154.6 1287257.5 1385325.9 1413549.3 1755971 1336480.4 1442869.4 1416850.3 1171655 1451167 1697998.8 1912077.7 2166273.5 2001921.2 1444639.5 1937608.4 1975084.6 1890432.6 1413925.8 1359790.7 2148673.1 1688429.3 2065467.5 1755038.7 1780694.9 1267647.9 2038907.6 1709362.2 1336958 990083.6 1615139.9 1254622.9 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930822.2 897076.3 0 0 0 870887.9 0 147.5285_89.5 - - - - - 147.5285 89.5 4 147.5545_78.2 2789166 1147942.9 987837.4 1231015.7 2199475.7 2548658.5 3013558.5 2333511.6 3206871.5 2861179 1483944.4 2616470.9 1548723.8 1885438.2 2132221.9 1690890.8 2227723.1 2202397.6 2047099.1 2660783.4 2138666.2 2718464.1 2206665.7 1475547.3 2452991.4 1021689.6 1959635.1 1887372.2 3727872.1 1415790.5 2165325 2508001.8 1504752 1958001.6 2763328.8 2343300.4 1949000.4 3089772.6 3345210.5 2410085.5 1811068.2 3119902.5 2719640.1 3034118.8 3196388.6 3411448.2 2919472.4 2106750.1 0 828418.6 0 2053396.8 0 0 1657864.2 1948124.3 1947650.8 2608001.4 1969942.2 2747349.2 3755031 1503353.6 2711881 1979124.7 3758863.4 3275458.9 2887629.8 2206790.3 2276894.6 3272272.8 1164671.4 2484758.6 2073971.6 3314304.5 0 0 2097875.8 3046771.9 2536899.2 3153677.3 2289045.7 3178114.9 3547270.8 1446277 1941811.4 2298952.9 1867868.3 2379511 2626472.5 1592899.3 2704460.7 1345695.3 1960842.2 2483865.5 1722688.1 2456791.7 2759128.5 797431.3 1786526.2 1315194.7 0 1290007.3 986060.8 2267631.2 2462554.8 1998259.4 2772361.9 2239144.2 2244618.1 3346464.5 2626862.2 2283714.5 3015336.5 2621061.5 2309455.7 2079128.6 1569104.3 1333222.4 1995898.6 2465311.5 2104116.6 2002052.6 2248125.4 1230980.6 1978800.1 2180486.9 5048405.8 2022802.5 1522997.5 2274321.6 1935392.2 1881408.9 2505777.4 2081457.5 1790132.6 1641210.4 1781938.8 0 2372101.2 1905951 2174386.9 2357270.4 2600295.6 2181394.9 2228481.8 3210097.9 1937282.7 3023089.1 4142606.6 0 1868508.5 717268.8 2220248.6 1193821.5 1956497 1317085.5 2041213.5 1636620.4 1369742.2 2551254.4 2029556.6 2062700.5 1263880.7 1495975.9 1595016.4 2824297.4 2081104.7 1866569.2 1926495.9 2731674.4 1978852.6 2295024.4 2192289.2 1824930.1 1306568.7 2053217.9 2624517.3 3490538.3 2530793.7 4266710.5 3361061 2708302 2224036.6 2519359 2655762.6 2186548.5 2704495.1 2716394.5 3329970.1 2277591.1 3467418.6 2729295.6 2872235.9 2905272.6 3118196.6 2785922.2 1679846.6 1533054.7 1159849.8 2040239.7 1022933.6 1730962.5 2750289.2 1763035.4 2886916.1 2629741.9 3373389.6 3403000.5 3119216.2 1489869.8 2985653.9 3049030.2 3095252.4 3736181.8 2881769.2 2737026.6 3248345.9 2678403 1993086.3 3174864.8 2639892.6 3329487.9 1381566.9 1035826.9 2136019.6 2798221.9 1976455.5 2135341 1730431.5 2377856.2 2133705.5 2227156.9 2001596.4 1597736.9 0 2100284.6 1946344.8 2707089.1 1589399.9 2418982.1 1957522.5 2121723.1 2044955.8 1021859.4 1437774.8 916101.5 2034952 147.5545_78.2 C11156;C14266 Triadimefon;p-Chloroacetoacetanilide;4-Chloroacetoacetanilide M+2H;M+2ACN+2H Multiple NA;NA 147.5545 78.2 4;4 147.9837_233.5 2568744.8 1996735.8 1458412.1 797723.7 1506671.4 1125977 1134196.6 1329146.9 942858.4 688047.1 1397689.5 993207.2 2606517.3 1019657.2 1476696.9 2218578.3 795916.4 1699958.8 638981.3 1146948.1 650081 1237575.5 1043188.3 1603495.4 989780 819185.3 722963.1 1111792.8 1321559.1 1082970 766800.8 1157033 658592.1 1032231.6 1311479.1 1278553.2 1066878.6 1258445.7 1323530.5 1223796.6 892904.8 1280919.8 984065.5 1250163.5 793844.1 879531 1022630.5 1211504.6 883063 1320155.4 1030682 0 0 0 465908.3 1110676.6 970268.9 1154157.9 483557.5 1845177.2 610802.5 1057943.6 783201.3 1523072.5 776677 1440584.6 784412.5 2139124.4 1493123.9 704591.9 1691636.4 1297661.3 1500231.8 1745377.7 721955.3 0 717616.2 1004972.9 1505972.7 1242516.1 637133.8 1740937.9 868926.2 512621 1130495.7 1855526 1511842.5 1136208.7 1480745.3 695367.6 1287804.9 1469782.4 1474167.7 784069.9 1069679 1019207.3 1516364.4 0 0 0 0 0 0 2436314.1 1117874.7 1681729.5 1517922.9 1790970.6 1142310.3 927583.7 741345.6 1442821 1219886.8 1056534.3 975702 637722.8 686795.1 758348.8 614909.8 904982.8 1014942.9 1303039 1476671.5 561161.2 981864.6 802155.8 1171898.6 790301.3 507753.4 736639.3 1684448.9 774737.7 940642.6 1075163.3 856959.1 1042004.9 1171945.6 1605613.1 1833572.8 518808.1 1587895.2 971318.2 1223148.5 946876.8 687558 1085827.4 1687989.4 0 0 0 0 989361.6 1222717.1 1046027.6 1610371.1 961143.9 1269420.7 502339.8 719998.7 1994214.9 447746.7 604966.2 442858.8 625583.9 305368.6 1152256 1198404 1051831 1657753.1 1416196.2 566747.7 1945646.9 1024958.4 0 946595.7 1131349 1187970.8 927703.1 779290 1003085.7 986849.9 1394212.2 1481132.7 1013435 1430340 569272.4 1347425.7 1257566.1 1498060.4 1676665 1385666.3 1344943.9 980071.8 1096566 1837260.9 1698026.9 596023.9 1061285.5 1022410.6 819820.7 0 0 1477910.8 1651886.1 705407 1186123.2 1618777.1 1144798.1 912764.8 1126580.4 948914.3 512406.1 2145957.8 1502113 894588.2 979518.9 698139 1742859.1 1398712.1 1031225.9 1226892.3 996501.9 0 0 987209.7 849457.5 1372920.3 0 1187498.9 1057188.6 765501 1106153.9 1437338.5 1663816.5 1266208.5 1269878.6 1908885.5 1411849.4 836189.2 1301923 1369256.9 1285917.7 895319.4 369780.6 357717.5 298473.8 539341.9 147.9837_233.5 - - - - - 147.9837 233.5 4 148.0039_61.6 51227156.2 51504589.3 22777766.2 23156202.9 54076673.8 46454361.6 65123607.7 56962533.2 68857043.2 127130362.5 62732284.1 44612782.8 80285036.1 62020201.5 46824823.6 63179224 43938001.2 79878071.9 65336313.3 95594876.7 67272368.4 36541240.2 61026637.7 50694404.4 64709361 23038801.3 24154324.8 46123572.2 51459432.6 55353983.5 52961552.5 58530620.2 60748982.4 58351081 81269552.2 59532428.4 45741841.7 62001098.5 59017465.5 79565093.5 46508792.8 47031527.3 49734137.7 72672764.3 92909037.7 66404198.7 81610823.5 62777217.3 23703662.9 21186598.1 45301246.5 56404393.9 23292982.1 23325122.8 52634247.3 63914739 68828410 74385922.3 53029143.1 72020395.1 63395640.1 49629721.4 82404718.8 50791692 55872116.5 71400250 70586890.6 50705833 75665372.2 81941559.3 49530314.1 45222107.6 48091494.2 79268648 22139717.3 21590597 43154911.3 53452934.6 61480255.4 80768763.8 55853534.5 84689930.4 103995069.4 77290886.5 75117292.7 63666670.2 80836701.2 75069206 73687719.8 43366070.5 49684257.3 44794683.1 42555507.9 64289518.3 49518230.2 54376145.8 87729309.4 17016787.6 17382444.2 35314802.1 37740062.5 21052942.5 21646504.4 57872180.2 107808799.7 88837440.9 54187803.2 93732254.1 38410231.3 86836532.3 56830064 65445159 61647112.4 54918476.4 68028832.4 80832379.4 56022955.3 42832289.7 78170228.5 62871573.1 49892580.7 43998439.6 66615009.1 21168263.3 65834173.1 75078419.8 82936778.7 68620648.9 55120102.2 64885472.6 64457382.1 62760086.8 66499804.4 63856993.8 68500193.6 54728446.7 45797450.6 24587040.2 66645000.8 34134775 38898145 93981308.6 56090762.8 44255583 52787490.6 84135365 29927358.4 30159081.5 45605101.9 48973620.9 31873273.3 11297048 51350083.5 48366404.5 42826321.7 46189730 45340372.1 47653681.1 38934994.7 66154984.4 65916348.4 67383192.6 40254717.9 51317281.3 65006108.6 69451233.6 53929986.2 82035229.5 49440128.1 50591580.1 53292339.1 54464149.7 62556338.1 28824357.4 15346219.3 50807591.3 57576835 83084759.1 67189353 86931607.4 65580881.3 49261728.9 65530482.4 67714104.7 98340347 67860278.4 73657379.5 50404227.8 68518634.5 71512461.2 70828853.3 60922552.2 60595849.5 126138284.8 76274935.1 73643456.6 27663477 26766124.4 34398600.1 33979055.5 19093439 19242001.1 73690181.6 48606711.7 60123119.8 72675203.5 71800818.2 59333706.4 72585005 52010070.7 68234717.8 66400570.9 80805397 65844914.6 72307860.6 64156583.7 48978799.5 75215952.7 63229425.2 57694554.3 72922105.5 80804517.5 22276573.8 19988936.6 55652004.2 92715456.8 51618765.5 72426676.1 49954537 104304931.3 73543791.6 82261506.7 54071694.6 57001883.8 34852141.5 56910331.7 71280085.5 73183277.1 57817536.9 58648260 69053241.8 56877546 72832605.4 16680820.5 17367697.7 31383624 43305450.5 148.0039_61.6 C04175;C06248;C19789 2-Deoxy-D-ribose 15-bisphosphate;D-Ribose 1-diphosphate;5-Nitrosalicylate;2-Hydroxy-5-nitrobenzoate M+2H;M+2H;M+H-2H2O Multiple NA;NA;NA 148.0039 61.6 4;4;4 148.0181_121.6 5831929 9744666.1 10181198.1 6937560.9 3317211.9 3351125.2 5929354.9 4222521.6 4525347.7 5384835.7 3934962.8 5328880.1 2804194.6 4192999.3 3987358.5 3620385.7 2120708.9 4070944.5 2046890.4 4470028.5 3236330.3 2346465.1 3537213.7 4276092.9 4373482.8 6193483.8 7356480 1503217.8 3312597 1679270 202541.9 2978172.7 2756338 3834425.5 3177392.4 3816432.8 3789477.5 4070108.2 4751151.6 3007576.8 3332941.4 3796934.6 3093835.8 2499799 3081164.9 4527730.6 3495821.8 3752584.7 5018020.8 4669848.5 9984802.4 7397368.4 9850790.1 12737540 3507840.1 4637195.9 4662186.5 2994582.3 3466142.4 3157183.8 2565401.4 2327172.2 4686230.8 3444989.8 3201749.7 3652905.8 3315943 3435394.6 3606986.8 3417723.3 2595358.7 4114691 3547352.7 2706026.3 8599879.9 6860943.2 4855006.9 3944670.4 3032676.9 2088545.1 5179511.4 2571000.5 4144287.7 4542227.3 2812939.2 3932932.6 4439298.6 3220818.2 4057137.2 2123972.5 3025792.7 3487101.2 4095265.5 3479305.2 1769380.2 3588436.8 3131684.1 4465749.5 2120455.2 7647154.1 13496557.5 2261511.7 3029609.9 2685011.2 2747853.2 2764617.1 1942516.1 1745577.4 3872798.2 2510276.8 4385526.7 2780124.7 3473434.2 3448675.1 4141413 3458043.4 3740063.4 3998960.1 4772068.9 4610702.2 3888276.5 4113224.7 1797614.7 5979346.5 3744123.2 3890320.5 5882239.2 3498619.6 3987760.4 5529728 2938956.1 2910052.4 4876059.4 4797428.5 3342941.3 3851848.8 3119631.2 3511709.8 4863668.7 5135796.9 4595472.4 3942964.6 4309734.1 4780296.7 4660257.1 3850136.2 8757722.6 5103105.2 10056678.3 7485586 6748598.7 5010073 4712455.1 3933832.7 4036283.6 4015460.3 5095782.4 2538271.7 2785563.5 2891796.2 3271867.7 2480743.2 1770815.6 5239630.9 2311389.5 3288613.4 3911262.5 5163730 4537900.5 5458877 2266958.1 2640922.2 4892971.7 5406823.4 7436263.4 3651400.7 4195905.4 6342005.5 5317042.9 3375008.2 3509856.3 3866871.4 2548109.4 5437471.9 3581470.2 0 3336738.5 4266098.8 2932352.4 2646567.6 5037098.5 3047119.3 2713927.3 3970192 3548759 2533869.9 8293223.2 8280404.2 9697079.7 9314245.3 8559370.9 9465006.6 4244110.6 2546593.9 5200290.4 3822286.2 5275803.3 4784429 4624318.5 4814041 3429534.3 1591981.3 3021974.4 3776531.3 3402424.8 3440190 3903469.5 4830198.5 3086411.2 4949227.6 5027459.8 4057505.7 9190657.6 10259365.9 2435902.6 2365733.4 1440003.4 2561503.9 3396719.4 3953576.2 3999116.5 2060845 4481749.3 3459194.8 4204585.1 3755913.4 4257095.9 3922739.9 2661359.3 2533426.1 4860530.4 2625939.3 2673891 2982725.5 1813875.6 2272553.6 5255589.1 148.0181_121.6 - - - - - 148.0181 121.6 4 148.0181_282.4 1053280.1 1711527.1 2175984.9 2037297.3 1716514.4 1811149.2 1979564.1 1313157.9 1506753.5 1575708.2 1623073.8 1612036.5 1056254.4 1531491.9 1722990.3 1783089.3 950410.7 1437256.5 1577011.8 1282003.1 1640597.6 1122649.8 1745514.5 895667.1 2085747.4 2218973.2 2467451.2 1338711.6 1037635.2 2038381.6 1634830.3 1024359.2 1568397.1 1372768.6 1735664.9 1368844.3 1955938.6 1323612.4 1211352.2 1415030.5 1412162.6 1453548.8 665417.8 1754269 2064794.4 847111.8 1368938.2 1094555.3 1198889 1915407.5 1546358.9 1312107.1 1847146.2 2399085.4 706893.1 960389.4 1243755.3 1381313.8 1413307.3 1711679.4 1472432.2 1635147.3 1769503.4 1421538.9 2102412.6 2273459.3 1786719.5 1874584.8 1910761.6 1361363.3 628596.4 1237140.4 2079182.3 1922203.2 1395496.3 2013035.6 2026448 1584785.3 1586418.5 1311802.2 1290510.4 1356289 1477193.7 1938265.6 1077057.7 1300649.2 1337746 1307591.2 1547334.4 1499829 1498134.9 1710002.6 2104073.5 1106263.4 876944.8 1507580.1 1437469 924246.5 1586020.1 1579486.9 1407272 746180.8 819935.8 403891.1 1131357.6 1552341.5 1928827 1807069.9 1931798.4 1092226.1 1614993.8 1321867.6 1439256.9 1561148.9 1490988.9 1038432.5 1699478.6 1628321.1 1543129.6 1762812 1704360.2 1327463.9 1429071 1182881.2 1296958.6 1650763.7 1228909 1896555.4 1916838.2 1368847.9 1971506 1909952.9 2133345.5 1615812.9 1693980.6 1757402.9 1448208.2 2111580.8 1812253.4 1597900.6 1470884.8 2099772.1 1914556 2157561.2 1106693.2 1391716.6 1073450.8 1060594.4 2174544.9 1291338.9 1704430.4 1637807.5 1815854.5 1700234.2 1697744.8 1778409.9 1507793.1 1995477.9 1964523.1 2389635.1 1799285.2 2210390.9 814727.1 1420869.1 1228451.6 1357065.9 1127862.1 1049612.9 1916744.2 1530894.5 1812575.8 1534231.7 2100874 1437393.6 1918321.3 1264233.2 1167336.6 1402916.2 897783.2 1100744.7 2085011.8 1491485.8 1229944.9 816556.6 1169409.9 1400292.7 1733293.2 845027.1 1137495.5 1253620.8 1917467.7 2018190.5 1671291.5 1909726.1 1847106.9 1334935 1025892.9 1717819.5 1350055.4 2273689.9 1952029.3 1621723.7 2179846.9 1732097.5 1811160 1321811.2 1594875.1 1587326.3 1341155.7 1393218.5 1162140.9 1911029.9 1053567.9 714577.2 1297654.6 1186833 1284168.2 1735325.4 2346407.1 1620648 1377859.5 1040755.7 1615526.2 834640.7 1133226.9 1217405.2 1399505.2 977377.4 2072545.9 1432313.5 1212026.3 1402585.7 1707565.4 1044554.6 1710382.3 1690490 2010832.3 1773239.9 1463668.6 1590096.3 1465109.8 2022223.9 1725100.7 863597.3 1771068 1408508 1545331.2 148.0181_282.4 - - - - - 148.0181 282.4 4 148.0274_71.2 1613699.2 6815071.9 3405925.3 3433904.8 1829569.1 0 219514.4 683890.6 54406 74074.1 3102707.7 196031.6 561184.3 0 214812.6 55662.7 549908.6 1379030.6 1567335 214575.7 208494.3 0 113809.9 3255364.4 286478.3 3367833.1 3188132.2 2405592.7 0 2893653.5 599031.3 839769 1656213.6 249734.4 171535.8 1846039.9 1211813 0 282184.6 453370.2 0 0 0 49465.7 149681.9 316285.3 297390.5 0 2008944.3 1965114 6454089.8 7248995.8 4616536.6 4689045.7 604010.8 458634.1 276606.7 0 506091.6 1686270 783549.2 6378947.6 607441.8 973903.3 955627.6 573956.8 460669 508152.7 1031960.6 715309.7 4223764.7 646016.3 583468.9 0 3665415 3688195.5 437824.1 454997.6 862880.4 0 1722616.8 608286.8 777016.2 502845.8 613894.3 234506.2 543988.2 1111814.7 476446.4 680723.8 521557.7 1114680 841494.3 428990.9 478757.7 491374.2 532169.5 2448636.3 2271152.5 5389734 5343520.1 2683616.1 2520615.6 603951.8 697839.8 1035615.4 954120.6 752275.3 829938.2 1384453.1 756717.2 1005077.1 637934.7 667879.9 2846463.1 0 1154790.9 2474325.2 693276.2 445096.7 531487.7 2421556 691846.6 2453071.4 521436.7 845346.1 541222 557360.3 1707120.8 689168.3 411857.3 1894278.3 0 681232.5 365071.4 1599315.1 597144.5 0 0 564232.4 631625.2 0 804139.4 466221.9 606742.9 1047986.6 4287283.9 4534404.6 10042276.4 6325932.2 4560719.6 408687.3 650084.4 803932.1 0 0 149174.3 800232.3 847839.5 0 419767 325961.1 1356880.7 0 743868.4 140037.4 0 0 751964.8 381657.5 385934.2 150936.7 678590.1 5098924.1 932131.7 980322.5 2273100.4 856510.4 600363.4 343255.1 1187888.2 0 0 414643 1643427.3 739816.2 0 654034.3 1209516.8 0 0 1262070.8 609184.6 1631635.6 0 581599.1 3393996.3 2792682.3 6202224 8007382 3209565.6 3291044.1 576333.1 715924.2 920685.1 764284.9 628509 619844.7 464423.3 2980304.1 661285.2 317560.6 1127946 0 1808546.4 1465388.1 297101.8 1284367.2 116119.4 554340.4 673028.8 764295.9 4483180.7 4500628.4 827552.7 544790.3 1640281.6 1834289.4 0 721768.5 518460.6 809048.2 0 0 0 0 0 901363.4 1464307 0 0 0 63620 1604478.9 1601084.2 3513755.9 484108 148.0274_71.2 C10406;C19273 Tricrozarin A;N-4-(5-Nitro-2-furyl)-2-thiazolylacetamide;Furothiazole M+2H;M+ACN+2H Multiple NA;NA 148.0274 71.2 4;4 148.0345_66.4 8597385.6 10784550.1 8092279.3 8600614.1 11844955.6 12781689.4 9938789.8 12802402.5 19311409.2 20136056 8064044.5 15495427.8 13003185.9 13038592.4 11467092.2 7905153.7 10855553.8 13911672.2 16595703.2 21313123.1 23816771 13424917.9 9620176.1 11200248.7 11757046.6 8002760.3 7776904.2 15613814.1 14927529 9060090.5 11340508.5 13517883.8 11018061.1 20304875.5 11991487.4 9578589.8 9943305.3 11996340.1 11705701.4 12522761.5 13481046.7 16808468 10987611.8 17885639.4 20070995.4 12613424.9 8410130.2 11360007 7872296.7 7606911.9 10392792.2 18377262.5 10247985 9562166.2 12164121.1 9873366.2 16041617.5 20257739 17432586.2 13928265.5 10030414.7 19706522.9 11290056.2 11346972.7 11185629.8 15667980.8 13541961.6 14202353.7 15719910.1 15992144.1 17068528.4 10179129.3 16188596.4 10201172.9 9045678.7 10929169.2 9123736.2 19936728.2 6442499 14634666.6 17331940 15602626.4 17047318.3 8468339.6 16711420.3 10286868.6 17801894 14015547.3 13910268.2 11740188.8 9474006.6 13924901.3 8766920 7799888 8749253.2 5263606.3 10330848 7245272.7 6111150.4 10374224.8 10505881.1 8571242.5 7426102.2 10601641.6 10467723.1 9825271.5 12688657.9 9583850 10636916.4 23698632.9 15821787.5 11896648.5 14266655.4 11708190.1 17119096 13448526.9 8781219 11283508.5 8595095.5 9868465.5 9517678.5 13180892.8 11806186 7271104.1 22147364.4 11356362.3 14027616.4 10955314.7 12631024.3 23019512.9 9015877.8 15808654.1 14697613.8 11843800 8547955.7 13380195.8 12325497.4 18927391.8 9565219.1 8949013.7 11645169.8 14563064.3 9050187 13049144.6 11148602.6 17086360.4 10280911.7 10602291.6 19365802.8 11998948.2 11518828.4 4555084.4 14073786.3 13888572 16780972.2 9137040.4 7408270.4 11177111.8 10496204.1 11122408.1 13862343 11974790.9 10281842.1 13717351.9 17217316.9 18775780.3 19142279.5 9311705 10287706.1 7890470.3 13736448.1 14953191.1 14012069.1 10911225 5381947.5 12147142.3 10963882.1 13188619.3 25178689.7 13496446.7 10426736.6 15049265.3 9865517.1 11955188.7 12396317.1 13572107 13518453.9 13702891.2 25548826.2 10347151.3 10630250.6 11808179.1 13016006 12743827.3 13920255.6 12911519.9 9440900.1 6282903.6 10662272 11077089.2 7073530.2 7180500 16063132.5 11158895.3 18838787.2 17049522 16494132.3 15863810.9 14582996.9 8172074.2 9903238.6 9487487.8 19630113 10772324 12549959.7 12265345.2 15013563 16758429.1 12372533.8 19746570.2 14816704.9 17541536.1 11184594.4 9278342 10574603.4 14033063.1 17991425.1 12633085.9 10322415.6 20566566.8 16737517.4 17063758.2 12099893 9334667.5 6689684.5 9206101.6 13137349.9 11495669.7 7318338.6 12953995 8134631.9 11252366 12869351.7 6437363.5 7072217.1 9039156.5 8168996.6 148.0345_66.4 C00334;C01026;C01205;C02261;C02356;C02721;C03284;C03665;C05145;C11109;C11735;C19514 4-Aminobutanoate;4-Aminobutanoic acid;4-Aminobutyrate;4-Aminobutyric acid;gamma-Aminobutyric acid;GABA;NN-Dimethylglycine;Dimethylglycine;(R)-3-Amino-2-methylpropanoate;(R)-3-Aminoisobutyrate;D-3-Aminoisobutanoate;(R)-beta-Aminoisobutyrate;D-2-Aminobutyrate;D-2-Aminobutyric acid;D-2-Aminobutanoic acid;(R)-2-Aminobutanoic acid;(S)-2-Aminobutanoate;(S)-2-Aminobutanoic acid;(S)-2-Aminobutyric acid;N-Methyl-L-alanine;L-3-Aminoisobutanoate;(S)-3-Aminoisobutyrate;L-3-Aminoisobutyrate;(S)-3-Aminoisobutanoate;(S)-3-Amino-2-methylpropanoate;(S)-beta-Aminoisobutyrate;2-Amino-2-methylpropanoate;2-Aminoisobutyric acid;3-Aminoisobutyric acid;3-Aminoisobutanoate;3-Amino-2-methylpropanoate;HBA;N-Ethylglycine;n-Propyl carbamate M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=BTCSSZJGUNDROE-UHFFFAOYSA-N;InChIKey=FFDGPVCHZBVARC-UHFFFAOYSA-N;InChIKey=QCHPKSFMDHPSNR-GSVOUGTGSA-N;InChIKey=QWCKQJZIFLGMSD-GSVOUGTGSA-N;InChIKey=QWCKQJZIFLGMSD-VKHMYHEASA-N;NA;InChIKey=QCHPKSFMDHPSNR-VKHMYHEASA-N;InChIKey=FUOOLUPWFVMBKG-UHFFFAOYSA-N;InChIKey=QCHPKSFMDHPSNR-UHFFFAOYSA-N;NA;InChIKey=YPIGGYHFMKJNKV-UHFFFAOYSA-N;NA 148.0345 66.4 2;2;2;2;2;2;2;2;2;2;2;2 148.0394_25.2 0 6642153.6 3133073.3 3112149.2 4727996.9 376971.6 211971.7 11606963.6 6825308.1 15247530.3 138230.9 195675.9 4379649.1 4649178.8 159915.9 538656.8 1267570.3 147713.1 5871227.7 12092340.6 202126.8 144808.7 3597643.3 3924800.8 4105394.5 1812.9 4399938.8 6039773.4 106783 3010626.5 265996.3 220500.4 5117931.1 139928.8 5259468 24563.6 569084.7 4361676.6 1356391.5 305407 4977095.3 189305.4 128861.3 281666.5 7400578.4 4762418.7 390097.5 1281650.8 83879.1 2709045.2 3725027.3 11055014.8 7287405.2 0 5928795.1 2538077.9 8859719.3 13852082.7 8476197.3 5163026.3 3757384.4 0 0 0 5773389.8 0 3630782.8 3197897.6 4561433.6 0 0 0 0 2282724.3 2199367.4 3427389.3 0 9363333.7 2292956 0 6767900.1 0 0 0 8165500 0 3773913.4 0 6904716.7 2837830 0 3648468.9 1969736.8 4345674.2 1885313.8 1417810.3 5719561.3 3968623.5 3133551.8 5373245.7 255450.3 2970323.6 4734337.8 320671.8 403398.9 3114759.6 598225.9 801001 4038268.9 16345600.2 9888257.1 4112440.2 438123.9 375930.2 151964.4 5071740.2 3188742.9 3706530.1 382189.8 367667.1 377052.3 248687.4 459073.2 342534.4 8615972 3954136.5 322348.3 607981.2 256741.6 6891382.3 3742906.9 8935859.5 7837076.8 286302.3 369527 307022.9 317913.4 9698482.4 571077.3 4221492.3 4357763.2 306921.9 2934128.7 4123530.7 385338.8 303028.9 4981212.9 4066648.9 4734206.4 7146618.9 0 2723260.5 4852519.1 8692421.9 958413.2 5011879.5 3133921.3 5465187.6 1004113.2 887132.8 1199769.8 1096893.7 915105.2 1697104.5 1102329.2 19939394.1 972305 3755164.6 969350.6 1050450.8 2308877 1459804.3 10913567 5650088.5 983718.7 1012303.8 881936 1195972.8 1099891.7 1037361.2 993018.9 927018 1027389.3 1573690.6 6095190 1146670.9 768031.6 1690272.7 0 4771388.1 4220073.2 1088156 1119700.6 1027063.5 956951.2 5840833.3 964851.2 950325.8 993471.2 4665761.8 3531303.9 145851.9 11235092.3 436832.6 2105677.5 6849244.5 2674121.9 6067175.9 496275.3 381116.6 945405.7 2378020.9 0 451470.2 0 4959330.4 247624.2 542372.2 682401.9 1800402.3 466478.8 2633631.3 501528.4 5100757.5 397594.2 10326859.5 6553354.3 9253042.3 1036793.3 14245038.3 390520.5 6530610.3 349025.6 795358.2 411619.7 610632.3 5039517 831905.6 3114472.6 435531.3 373975.1 4797201.3 4524609.9 254993.1 3398488.5 187251.4 428597.8 148.0394_25.2 C05579;C11129 Indole-56-quinone;Isatin;1H-Indole-23-dione M+H;M+H Multiple InChIKey=IGGVVGHJSQSLFO-UHFFFAOYSA-N;NA 148.0394 25.2 3;3 148.0427_55.2 8373407.9 8048077.2 7820310.4 9266076.9 8185576.6 8157222.9 8122569.2 7789971.8 7854190.3 6901322.3 5668381.8 6655354 7610986.3 8395226.8 6667956.8 7005517.7 7152012.4 8548395.4 6826912.1 7913384.2 7505798 9424196.3 7269504.4 6794033.7 8778927.8 10167119.3 8664006.3 38973306.1 7915229.9 4568818.8 8099230.5 7358762.6 5770278 6036999.2 8773695.6 5717451.1 5706064.7 6808623.8 7687230.3 7187919.9 6333784.2 6046878.8 8445827.3 8194229.5 7694227.3 8900669.5 8527624.9 9246660.4 9360800.3 9354878.4 8321871.2 18187080.5 13300302.5 11911430.8 9539783.8 4170913 6923161.8 6359249.6 3237604.4 9123111.9 8152528 4560064.4 5649338.2 5613452.7 10625227.6 7219040.9 6513795.6 5193278.7 7777157.2 931164.6 5326404.5 10249795.3 3866577.4 5363299.6 7063870.7 13631591.7 1448580.3 6288470.4 10787641.7 12424406.5 5435807.7 6608463.4 6586224.5 6484485.9 10792812.6 7235692.2 11853708 4576583.5 12540048.5 7901409.8 5624765.8 5535695.4 18387466.1 7496037.6 6192355.9 5423425.8 20239714.2 12692759.7 12156618.7 2919687.6 13468024.9 9536401.5 12561739 7155733.6 10365989.8 14604369.6 4375190.8 8533451.4 3944590.3 16315652.1 13885389.3 6786415.4 5499353.7 11354274.5 6194496.3 2685815.1 1649044.4 1037936.9 9328934.2 7208890.9 5652658.8 4191252.1 7184425.9 9636752.7 16892626.7 7963832.9 6741615.8 11461889.3 3274681.5 11168092.5 2586780.9 7496416.3 9866303.4 7304120.5 4402653.8 112971.3 8300715.6 0 8284855.2 7203360 9464940.2 4154479.6 9685267.1 4914201 9608831.3 5749930 9736927.8 11021549.6 3556329.3 0 6369742.2 3928040.9 14416870.8 7092274.3 10223685.1 8448947.5 7624121.1 6542936.2 10350014.1 6457575.7 4086508.3 6471436.1 5610035.5 5779311.6 2438638.1 11474970.9 6213077.5 4410959.1 11354690.5 9093407.6 8301926.4 8100327.4 7928776.6 15081968.5 8587451.9 3239921.8 1486372.8 10339659 3515001.2 10790585.5 5564582.7 916532.1 1273702.8 7688321.5 14274327.7 1156907.5 8348630.6 6422330.4 9602937.5 4712553.4 6451369.7 5515110 6536340 11731819.1 9136100.8 9594850.2 17940734.9 16029795.6 10622135.2 4894449 14760641.3 11277597 8760280 3521158.8 10121744.2 9653956.7 11681489.9 5087573.9 9435152.2 8356703.5 10706909.3 4638593.5 9123537.4 5744367.9 12928387 16609994.6 5900410 8394707.5 1805472.1 4199322.9 6422985 10992392.9 5966537.2 10767220 8252859.7 5423467.3 5669251.1 7128005.8 5532937.2 7045907.1 11404221.2 23943581.7 2433975.7 4767862.7 0 7249797.3 5315301 3771687.8 4108663.4 3037367.5 5543637 6219694.8 4557677.5 10915951.1 8271369 928207.1 10135524.7 148.0427_55.2 C03901 Thiomorpholine 3-carboxylate M+H Unique InChIKey=JOKIQGQOKXGHDV-UHFFFAOYSA-N 148.0427 55.2 3 148.0495_52.5 0 8879652.2 3512598.8 3265307.1 1881463.2 0 1057360.1 0 705698.6 0 2299946 0 671884.8 0 0 0 632921.1 1358447.8 1992137 0 0 0 0 2703381.1 0 2581556.8 2729822.8 2491212.9 0 2740941.8 688489.4 1223543.8 2084539.2 150125.5 0 1909465.5 1443421.8 0 0 0 0 0 0 0 0 465217.5 0 0 2312474.2 2314901.6 5961093.1 3332270.3 3636589.6 4003198.4 4554243.7 510616.3 0 0 353854.4 4272422.4 0 3213562.9 1004450.7 1257802.1 4825115.8 2575429.5 0 2373144.6 5832266.3 2845658.7 4401887.9 0 0 0 3653279.7 4228644.1 557752.7 0 6094690.9 0 1953182.3 293057.2 1267477.9 0 4520647.3 0 3948166.7 652773.7 7698620.5 178274.4 192290.8 3390664.7 203966.7 3211318.5 2933020.3 605347.5 0 0 3043388.9 3485723.8 6040706.8 3018278 2904618.5 1085375.1 988687.6 704658.7 1576653.6 661804.3 1348696.9 0 6743353 2121758.4 994094.4 541057.9 2829292.4 480510.9 2263784.8 2732456.8 250486 596234.2 668429.6 3023642 381503.7 2951745.8 3573725.2 4344372.7 755846.1 1516844.1 1264754.7 0 0 5179006.6 5098207.4 3518388.6 0 1983420.9 841480.8 0 969008.5 3056899.4 538916.5 354812 740025.2 521258.4 1271921.9 719416.5 4776502.6 3941435.5 9803214.2 4377064.9 274112.8 0 777413.6 0 404953.3 0 776758.4 1108431.2 725778.5 1082420.5 0 0 2456520.2 550914.1 0 974794.5 333357.7 0 0 0 389496.4 874195.7 4912334.1 2733065.6 1656455.6 7757279 3491837.5 0 989205.5 5992660.9 2115608.9 328172.9 791154.3 627187.5 1209607.2 1261011.1 0 0 0 310027.3 0 2566783.3 827714.3 5684112.8 558785.6 4024320 3055056.6 3301987.3 4694557.3 6412935.9 3149742.8 2915687.1 1175420.2 967601.8 1543798.2 3495576 1574530.8 465087.3 0 2433153.9 886965.2 945958 4694250 799077.1 8697622 641229.4 1112568.9 2313669.6 1038083.2 2768300.8 1062326 1574642.6 7798737 1461654.3 2640952.3 2971975 1807062.5 0 466969.9 437149.3 6945123.1 1713745.4 0 0 0 573136.6 0 1308095.2 2533321.9 0 441877.6 393065.7 452785.4 0 2204958.5 2455425.5 412397.8 148.0495_52.5 C04366;C06195;C08249;C11467;C12624;C18338;C20382 3-(2-Carboxyethenyl)-ciscis-muconate;Imidazolone;4-Imidazolone;Imidazol-4-one;Pyrimidine 5-deoxynucleotide;N-Pyruvoyl-5-methoxy-3-hydroxyanthranilate;N-Pyruvoyl-5-methoxy-3-hydroxyanthranilic acid;2-Hydroxy-6-ketononatrienedioate;(2Z4E7E)-2-Hydroxy-6-oxonona-247-triene-19-dioate;5-Carboxyvanillic acid;5-Carboxyvanillate;4-Hydroxy-5-methoxy-13-benzenedicarboxylate;4-Hydroxy-5-methoxyisophthalate;Imidazol-2-one;13-Dihydroimidazol-2-one;4-Imidazolin-2-one M+2ACN+2H;M+ACN+Na;M+H+NH4;M+ACN+2H;M+2ACN+2H;M+2ACN+2H;M+ACN+Na Multiple NA;InChIKey=CAAMSDWKXXPUJR-UHFFFAOYSA-N;NA;NA;NA;NA;NA 148.0495 52.5 4;4;4;4;4;4;4 148.0506_233.1 0 1786787.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 468618.2 0 0 0 0 0 0 0 0 0 775466.2 0 0 739976.4 0 0 0 0 726844 0 0 0 0 760325 0 0 681212.7 0 0 0 0 0 0 0 0 201394.2 855675.7 0 1021121.2 0 0 1460964.3 1206129.2 1064506.5 0 1343157.7 221932.7 921456 119470.3 1019321.4 0 921401.7 903312.1 949914.7 0 0 922222.4 611985.1 0 550770.2 0 928481.1 871333.3 354681.3 917701.7 581113 912313.2 1115138.2 0 994098.4 610746.4 1025975.9 942501.9 446589.1 628764.8 639850.1 0 0 0 0 0 0 0 1463783.4 732923.4 740439.5 818581 1621771.3 1142649.4 226500.4 682392.7 1126998.7 1289853.9 361263.5 990186.4 1010476.8 872075.6 508338.5 1389869.7 834756.6 1008252.7 1279183.9 640497.1 1107696.5 547413.1 654875.5 720385.9 729054 883511.8 0 623251.8 299206.8 164432.8 1251177.6 775328.7 525379.4 1051724.8 774518.5 455937 479066.1 643052 895713.7 1142191.8 246003.4 535372.3 956779.6 0 1008422 1103871.3 1869660.8 1645680.5 1118245.9 433160.7 646690.9 963915 932652.3 1370635.3 590832.5 1176228.3 778345.3 626862.8 774848.9 840614.6 1115523.2 847907.3 671891.9 1092722.9 865335.1 1211846.2 1172918.1 1121058.9 633126.9 0 888544.6 789932 710132.2 1087567.6 634866.6 264226.9 864419.5 710717.2 252693.2 865786.9 1057922.3 501970 777964.9 858535.6 613449.3 1025271.3 1322086.7 468147.8 521604.7 674279.3 781323.9 1249534.1 601960.7 683910.4 60858.7 1145349.5 0 887834.3 1353905.3 505258.7 1039537.7 899828.4 609801.4 1160112.7 1077601.3 597761.6 786814 522750.9 645934.4 0 685796 0 700651.5 521042.1 1079243.5 463052.8 1414740.4 1234903.6 1058556.5 0 389279.4 1145475.2 1179590 1358988.3 0 1127969.8 732816.7 1386060.9 1138241.5 418737.8 922816 1329219.9 776654.8 770945.4 1044822.9 346563.3 949231.9 771082.9 676485.9 436534.7 392604.1 1964277 0 778621.5 148.0506_233.1 C04366;C07649;C08249;C10055;C11467;C12624;C18338;C19452 3-(2-Carboxyethenyl)-ciscis-muconate;5-FU;Fluorouracil;5-Fluorouracil;Pyrimidine 5-deoxynucleotide;Dehydrocycloguanandin;N-Pyruvoyl-5-methoxy-3-hydroxyanthranilate;N-Pyruvoyl-5-methoxy-3-hydroxyanthranilic acid;2-Hydroxy-6-ketononatrienedioate;(2Z4E7E)-2-Hydroxy-6-oxonona-247-triene-19-dioate;5-Carboxyvanillic acid;5-Carboxyvanillate;4-Hydroxy-5-methoxy-13-benzenedicarboxylate;4-Hydroxy-5-methoxyisophthalate;N-Methyl-N4-dinitrosoaniline;N4-Dinitrosomethylaniline M+2ACN+2H;M+NH4;M+H+NH4;M+2H;M+ACN+2H;M+2ACN+2H;M+2ACN+2H;M+H-H2O Multiple NA;InChIKey=GHASVSINZRGABV-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA 148.0506 233.1 4;4;4;4;4;4;4;4 148.0605_73.9 634153890.7 2035837467 1131531254 1087116396 677217918.8 52899415.6 172304866.4 350298794 134422858 127514065.5 1097075807 191409522 307712341.6 174605607.3 196078252.5 133198255.8 327401424.8 638479534.3 664280303.1 186026916.8 81017448.3 47496587.7 141459669.2 1170118217 198921899.2 1203402485 1166997831 921279493.4 135975676.9 1246474994 369778760.6 465980814.3 800789916.2 201949478.2 124249503.9 824478857.6 613786046.8 70503838.5 132080021.9 350651838.5 9829879.3 108716112.5 21924016.6 116654833.9 168207411.9 226914932.1 216063255.3 183671939.7 895141817.9 857661457.5 2087102149 2252653706 1552872713 1530808589 318340808.1 240402928.3 157899120.7 107072679.8 275892055.6 476473509.7 367575758.6 2027352570 294774790 456022956.4 505090272 308882790.2 233218695.2 295495145.5 499537688.9 341632961.8 1518474115 179493882.3 123617081.7 139895616.2 1240313432 1212863565 205568326.9 233138453.3 391455335.1 259890468.6 672729887.9 309854740.5 350516232.3 262152966.4 307780544.5 142930029.5 271082790 508492804.7 238732733.3 295393801.8 256767300.4 490720038.1 365425634.3 209500583.2 214349674.7 235895802 247426437.2 805041916.9 779125003.8 1605707673 1717221681 947393533.3 879806254.5 240865979.4 295236026.7 398485099.4 385761255.5 299263497.4 313259883.3 461934848.5 301273558.2 420349940.9 267639087.2 272001412.4 990814732.5 120669001.2 436237540 832127872.2 295621706.3 228360378 230929059.5 927468631.7 310328304.2 865285170.6 222282214.6 363143846.6 192040013.3 266039254.6 680527696.7 295997582.6 176126292.8 732568697.1 251982513.9 321217074.7 165225853.8 701058144.8 316967212.9 161646869.4 176439696.2 266768394.9 286651632 121421363.5 298118203.3 204549384.1 302069925.5 465066083.7 1435224236 1435860728 3052882396 2039884970 1668341884 247636814.4 255197314.4 410236626.6 135971449.4 111090753.6 142027080.7 427931777.3 304520795.5 155782109.2 207543426.5 216417600.2 648837456.5 170480707.7 419817352.8 145862303.1 151077604.5 116075524.6 433680683.6 221355543.1 261831808.1 144662706.8 317568463.8 1810161857 427553807.2 499800000.7 931179270.7 394804748.6 302441323.7 248766766.3 643956251 141343707.2 80246902.1 223341042.3 691686207.1 415030987.5 347337095.5 328547367.9 555502421.2 226924377 175745003.2 605215496.4 410965207.9 731000769.1 278604935.6 307225494.9 1268194424 671048769.8 2042256004 2414415033 1108914062 1091365071 329947477 345129199.8 435914326.3 386530760.2 342278807.9 311775925.6 263528475.1 1025688540 331975348.4 206788681.8 413401658.3 135142306.5 711364885.8 503530202.1 183505660.8 496459780.1 116086627.3 285845041.4 272552709.6 374153067.4 1532609144 1479807735 420385939.4 316327121.5 814193727.5 814746317.8 48257596.5 424755593.2 363580903.7 416024073.2 13560727.8 37273679.6 0 122006241.7 109327477.7 534770763.8 803962002.7 52221196.4 0 14581467.2 175833160.3 771996851.7 744328010.3 1353427452 324094332.1 148.0605_73.9 C12269;C12269;C12269;C12269;C12269;C12269;C12269;C12269;C12269;C12269 Glutamate;Glutaminic acid;2-Aminoglutaric acid;3-Aminopentanedioate;Isoglutamate;Isoglutamic acid;3-Aminopentanedioic acid;L-threo-3-Methylaspartate;(2S3S)-3-Methylaspartate;L-4-Hydroxyglutamate semialdehyde;N-Methyl-D-aspartic acid;N-Methyl-D-aspartate;NMDA;O-Acetyl-L-serine;O3-Acetyl-L-serine;N-(Carboxymethyl)-D-alanine;Strombine;D-Glutamate;D-Glutamic acid;D-Glutaminic acid;D-2-Aminoglutaric acid;2-Oxo-4-hydroxy-5-aminovalerate;L-Glutamate;L-Glutamic acid;L-Glutaminic acid;Glutamate M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=HOKKHZGPKSLGJE-GSVOUGTGSA-N;InChIKey=HOKKHZGPKSLGJE-GSVOUGTGSA-N;InChIKey=HOKKHZGPKSLGJE-GSVOUGTGSA-N;InChIKey=HOKKHZGPKSLGJE-GSVOUGTGSA-N;InChIKey=HOKKHZGPKSLGJE-GSVOUGTGSA-N;InChIKey=HOKKHZGPKSLGJE-GSVOUGTGSA-N;InChIKey=HOKKHZGPKSLGJE-GSVOUGTGSA-N;InChIKey=HOKKHZGPKSLGJE-GSVOUGTGSA-N;InChIKey=HOKKHZGPKSLGJE-GSVOUGTGSA-N;InChIKey=HOKKHZGPKSLGJE-GSVOUGTGSA-N 148.0605 73.9 1;1;1;1;1;1;1;1;1;1 148.0733_78.2 53868233.3 26165844 23757899 25280483.2 44429526.4 50543459.8 52916160.6 46063319.1 55112003.8 49209280.2 32710911.7 50487606.1 33416395.1 38425667.1 45200691.7 39739034.1 45157358.8 47627020.4 42408418.9 53785587 54121183.4 61911799.2 47939996.1 37999555.6 58356115.7 28054606.8 26262561 44823373.5 77505052.8 32273145.5 47039687.8 52380231.5 38377584.5 42292556.7 45963824.6 37952749 36429602.1 56692411.4 52853409.1 36284211 32308379.7 50479821.5 44309720.4 50308999.9 51001890.4 58651339.8 51166018.7 51390045.4 22948650.1 22358148.6 24316920.6 30492779.7 38577819.5 39242902.4 42062630.6 39713353.2 44169255.7 46734116.9 42227007.9 52826455.2 65229276.1 40962145.3 51588530 42721227 69815903.4 56975544.7 61326855.7 43995138.1 48457361.4 60775876.5 27546404.9 45361960.6 48474371.8 66810934.6 31265094.9 33637085.3 40174260 57633234.9 52024482 56304764.3 41083565.5 63665480.3 70792747.4 32974214.4 41158758.7 55808593.3 40729504.6 45277104.3 51545432.3 35862732.1 48555630.5 29891963.8 39698817.1 56592166.9 34592369.1 48756804.7 50490055.3 23976719.3 22781589.1 25075219.2 22821791 20514182.7 21082381.9 54438607 54178848.8 43258126.1 50041054.4 45019196 49382856.8 69327428.3 62761659.8 47688209.8 65982275.8 60362959.6 49516481.9 42987573.1 35650044.1 26107677.7 40587248.1 44754381.4 45662707.1 43742366.2 43491054.1 20376253.6 42148269.7 39263004.7 59994212.1 43128661.9 30067452.3 48363957.3 37504738 37261606.1 53747396 47744354.7 34237590.3 35399748.5 38436683.5 41233755.1 48785588.7 43390394 46769879.2 45901704.4 52850735.6 41004133.3 54094152.9 70300903 40630336.1 43531417.4 43691985.4 26196593 41620265.6 11670854.3 47832300.6 27027487.6 46060811.4 27466468.5 42290859 32696562.5 29401964.3 51991519.5 48672390.6 52575840.2 27822125.8 35535696.7 35004454.7 67346767.7 44056124 42834032.7 42645257.4 55712361.1 40096313.9 48903711.9 45352218 40170256.3 17131219 35228601.1 39620515.2 65609026.6 52004725.9 72176893.4 49288152.5 50618914.4 39621415.1 43292055.5 50175354.4 40243116.4 52126397.7 44414962.4 56998385.2 40989451.6 48889508.1 41455254.6 49919309.9 52739682.9 51416044.7 57746715.9 34063327.6 31146241.8 32585432.8 26110868.4 27843400.8 26430985.9 54801194.6 37694319 55464635.5 54567883.9 60046879.3 59471829.6 60714249.2 31171327 56822479.3 56472624.9 59202188.1 60119231.8 51622191.4 58088185.8 61898772.4 46892273.9 43563200.2 54891888.6 51969968.9 62398657.2 28861779.7 29846819.6 43727014.9 54945594.2 43825876.3 47516566.1 34960168.5 49616259.7 47555723.5 45966055.9 38680165.5 29594113.9 46633962.9 42464379 43750919.7 48167709 30573567.2 46165031.8 41057346.6 46299574.1 38479491.3 23210833.8 21718535 20768218.9 33525258.7 148.0733_78.2 C00303 Glutamine;2-Aminoglutaramic acid M_[+2] Unique NA 148.0733 78.2 1 148.0765_83.8 5969606.5 0 1664463.6 0 0 0 0 0 0 0 1111287.8 0 0 1380520.5 1407614.8 0 0 1032204.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1007670.5 0 0 0 0 0 0 3165436.9 0 3229151.5 0 0 0 0 0 0 0 0 0 0 0 0 0 2259459.3 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 2074105.8 1934621.4 0 0 0 0 1831100.3 0 0 0 2704233.1 1973344.1 2607815.2 3617933.5 2405653.7 2698643.3 0 0 0 0 0 1397825.3 962347.8 0 2668612.3 0 0 0 0 0 0 0 0 968907.9 0 0 915323.3 0 0 0 0 0 0 7561735.3 0 5827796.1 2796608.6 807611.2 2677298.2 1623357.6 1889668.4 2458686.6 2193451.2 2510631.8 5741807.3 4151359.6 5683615.1 0 881987.5 0 3231392.6 0 1333296.7 1721971.2 2266249.2 1480024.1 1942298.3 5289871.4 1969527.6 890930.5 537992 3155816.6 3670169.2 0 281165.8 922360.9 3265488.5 2349490.3 1710197 781980.6 0 2204766.4 3029970.6 2860368.7 1999925.3 5288008.5 2938466.5 2830263.7 1494751.7 3490936.2 3633504.9 2417453.9 3253168.5 1912677.9 6824282.6 3680263 2461551.7 3838645 3548079.6 2526543.8 1362279.4 2045042.8 2164669.4 623575.7 2216689.1 2384498.1 1847531.1 1600610.9 2561555.2 1955517 2888163.9 2566622.7 2830107.2 2694311.1 2663456.8 3191550.3 3009696.7 2450524.5 2448464.5 2886894 2824360.9 3153928.9 2345978 3074594.2 0 2331454.4 0 2928448.5 11187550.6 0 0 1636314.8 1538649.8 0 0 0 1764616 0 0 0 1699704 0 0 1355364.5 0 0 0 0 0 818520.6 0 0 0 148.0765_83.8 C02366;C14639 3-Methyloxindole;13-Dihydro-3-methyl-2H-indol-2-one;2-Indanone oxime;13-Dihydro-2H-inden-2-one oxime M+H;M+H Multiple NA;NA 148.0765 83.8 3;3 148.0797_77.8 409924507 172649727.8 185103981.7 173930739.9 328432047.6 387397694.4 407215152.7 346521309.8 418718491.9 386513977.3 231560241.9 381399141.6 239383022.3 299771976.8 351394310.1 304594386.8 348216809.1 361078332.8 324735402.7 419378870.8 415025493 477249591.6 375941694.5 287524161.3 449562603.2 194216509.8 190736864.5 341753311.3 602559094 252876543.4 373611751.3 389889821.2 282408100.5 328506447.1 348588069.7 289659658.4 272545076.2 431326394.1 417752203 282224351 245506392.1 397574262.9 338210874.2 355681269.3 388089887.6 438398519.2 394772635 381429171.7 156891298 159925400.8 160455811.5 223296711.4 275176099.7 278423145.2 326564681.6 310943320 331134287.1 361259176.3 312719628.4 389407629.9 504671684.1 259125074.4 403744178.4 316819273 542616483.4 431566954.9 458579260.3 330979465.3 376970437.8 468724123.8 184797293.6 333613611.8 349007626.6 530875482.6 235696497.4 246302639.9 309389008.3 427826239 397654809.8 443659441.6 308053632.3 466734039.1 535288441.9 252484861.7 320519649.2 433542971.4 317967461.6 347754114.3 401316369.3 277951079.7 390036279.8 222804308.1 303518120.2 428763731 273191620.9 373673624 405091236.2 166468109.4 161113994.2 170371697.2 159450978.4 163957772.4 161810940.5 446524255.1 440865342 347809622.8 373970923.3 337943139.2 364154269.2 523129389.2 462210456.2 355866184.7 513704277.9 465163359.3 368804129 346815843.8 265431977.7 197752814.5 304298771.7 350560449.5 363173738.5 300159851.4 345237728.7 162796144.6 318518181.9 291980924.2 455825758.1 325473017.9 212415868 367139003 298404229.1 257864373.3 395570158.2 355660257.2 263132877.5 245155785.3 284396653.7 198510965.4 367551426.2 352089640.5 377552178.9 360871607.4 414206553 288829269 414203607.4 540077765.5 307707013.3 302473462.7 314332061.7 197309949.1 319345066.1 87271068 364285197.3 195256108.5 372357434 218857130.5 309776973.1 252646874.3 215656951.9 396504907.8 365180300.2 400561752.8 219494125.4 271022146.3 258727095.3 511287308.2 330190143.4 325734362.8 333893782.1 420049978.2 310076592.2 366420916.2 344279582 304625341.4 115538016.7 279846894.6 300220851.1 503275988.4 398868030.6 569330021.3 356700910.1 409269082.4 304251541.6 326283766.3 373243202.4 294303545.5 385778244.2 326695093.7 434129750.2 307621225 368244517.2 317286283.7 366642470.7 410563586.9 419925336.4 440279590.2 268725314.4 164804920.6 199333631.4 187595614.5 203377614 188655324.2 433267791 295105746.1 424457508 422928582.9 470379639 457951130.3 467014619.6 233690947.2 437169635.9 422551721.3 470485559 470444033 382239857.9 438623748.1 478020522.3 364920355.9 317884274 403191486.1 401351126.5 483558681.4 219392146 214694424.5 318082898.1 424364578.1 319407880.1 337072179.1 259431745.1 370261248.4 370597873.5 345292617 293668425.4 233065656.8 256570982.9 313651111.4 338949557.9 367121971.4 228701561.7 357412046.5 322415932.8 359741305.8 296721491.1 171750468.1 155242101 148713036.7 252064822.8 148.0797_77.8 C00303 Glutamine;2-Aminoglutaramic acid M_[+2] Unique NA 148.0797 77.8 1 148.0827_78.3 9134816.6 3897608.6 3814745.2 3780799 8012909.1 7424950 7652946.6 6491205.3 7056732.3 8945016.6 4978714.7 9162948.7 5392078.6 6957235.5 7252260 6291243.6 7600612.1 7895655.3 7144013.5 9479669.2 10374820 9807988.1 6472241.4 5729054.6 8279776.1 4326471.7 4857187.2 8056473.4 13367289 6081467.8 8364665.4 9461272.8 6189034.9 7832380.9 7768119.7 6649436.2 5932572.1 9593103.2 9873982.8 6559500.4 0 9779258.1 7556649.6 9427003.1 8102013 10092404.3 8929353.5 9144792 4252425.7 4104114.8 3681631.5 4234489 5087250.4 6641948.5 8021018.9 6518605.6 7008157.9 7423841.9 7454893 8278615.9 11758891 6295531.9 8593974.4 7527680.4 13164285.7 9802558.2 10486371.2 8620890.8 7836995.3 10155509.9 4602898.6 7003468.7 7361808.8 10458555.4 5697884.8 5281889.6 7813992.5 9384842.1 8071369.9 9142461.2 7536694 10806522.6 11540022.5 5488233.4 7215397.1 9906426.3 6656516.6 7089316.5 8951371.2 5811141.4 9051587.9 5064574.9 7220185.8 10243486.5 6506866.1 8773952 9478500.1 4026063.2 4001485.9 4349557.9 4031599.4 3513052.4 4202276.4 8356827.9 10410377.5 5330336.3 9222779.4 7274290.4 8511786.8 9260989.6 10848271.3 7742588.7 9684926.6 9679261.5 8788096.8 8023551.9 6026271.3 4086161.2 6027946.9 7842644.8 8770736 6811020.5 8167158.8 3416717.3 7055414.7 6407158.1 0 7459538.5 4641522.8 8983933.8 6396920.7 5435515.3 7824493.7 9102839.1 6588004.5 5776106.9 6519406.1 0 8946890.7 7274779.3 7806088 8503359.1 9360176.1 7078063 9966789.9 13681966.3 7005893.6 6835139.4 7075686.4 4660657.4 6182496.3 1722264.1 8460890.1 4915564 6614697.7 4991415.6 7103463.4 5206050 4663333.2 7171125.7 8665838.8 9251064 4915498.7 5906957 6394965.1 10584992 8479392.2 7652153.8 8265400.8 8231641.3 7350263.5 9158915.8 8709714.2 7858275.9 2368165.9 5996283.7 5539048.3 12326659.1 9432912 8675029.8 6948723.8 8587965.5 6814506.6 7358866.3 9701076.2 7518200.4 9871519.8 7514030.1 9447755 7923293.7 6634904.6 7005723.9 7304260.1 8623577.4 9890024 9768773.7 6337700 3475495.3 4578089.8 4162771.6 4587847.6 4019487.6 8567223.7 6327021.1 9629171.3 9681655.1 9899439.3 10202646.6 10566075.8 5100441.6 9851558.4 8658382.2 9768691.3 9908335 9402136.5 9139377.6 10628596.5 7343039.9 7782813.4 8860644.2 9914917.9 11550570 5503608.3 5787568.3 7003486.4 9432782.7 6635669.3 7563612 6040488.5 9419728 8048095.6 7932364.9 6058704.9 5444680.1 0 7491867.8 7673676.3 8017738.8 4652622.5 8547764.5 6779364 8509249.3 5801697.5 3733240.1 3428942.8 3572462 5732920.3 148.0827_78.3 C00303 Glutamine;2-Aminoglutaramic acid M_[+2] Unique NA 148.0827 78.3 1 148.0932_72.3 1973481 7107609.9 3627774.6 3399268.7 1844005.2 0 0 0 0 0 3077767.4 0 2953465.6 0 33791 0 361894.1 1395501.4 2217574.3 0 1081826.1 0 154862.2 3761105.9 0 3339146.6 3284067.6 2348479 0 3108261.5 880944.3 860641.1 1622164.4 0 0 1856633.8 1067365.1 0 347386.1 342298.6 0 0 0 0 0 885833.4 720128.1 0 2101800.1 2258676 6699946.1 7213681.2 4723098.9 4637601.1 0 554051.8 0 0 523544.2 3267461.8 0 6542272.4 717071.3 1126690.4 1095606.7 934209.6 778545 623595.9 1164794.6 760726.2 4392702.3 0 349499.9 0 3819324.1 4635059.2 498466.9 0 0 0 1750027.9 956694.6 1200417.5 1792444.9 0 667901.1 0 1188137.4 0 0 1040440.1 1324064.8 873246.2 0 0 610103.5 0 3556256.3 2458719.3 5418126.7 5585768.9 2707244.7 2694538.9 936243.9 742806.1 2167007.8 1360873.2 735171.8 833155.6 4971878.7 0 1261714 601431.8 0 3041636.8 0 1268136.8 2430286.6 2245242 494381.8 420615.5 2536915.3 847505.8 2478506.7 0 2909286.4 0 3745548.8 2521871.1 0 0 3090677.1 0 817360.8 305874.9 1732252.9 0 0 766323 3360767.9 561868.3 0 0 413618.2 649145.2 970692.7 4176984.8 4353419.6 10060565.7 5907532.7 5005190.8 779896 0 0 0 0 0 0 544504.1 0 508998.5 0 1680642.6 0 1008587.5 0 0 0 1098476.7 0 0 288626.4 0 3811034 1474233 568947.1 2723567.6 0 472944.7 0 1288275.2 0 0 397584.7 1705725.7 785737.1 0 2766311 0 0 0 1256544.6 498688.6 0 0 762621.9 3492958.1 2689082.5 6004115.6 6994752.5 2730575 2615760.1 870761.2 378070.9 1155292.5 526774.7 4323449.8 0 0 2595768.7 1444941.8 0 0 0 0 0 0 1887081.8 39237.8 253348.8 373944.5 0 5064130.9 3941323.3 472717.3 0 1383221 0 0 0 0 745608.8 0 0 0 0 0 869180.5 2368683.5 98602.5 0 0 3442123.1 1946618.6 2226463.4 3971641.3 0 148.0932_72.3 C06528;C09149;C11379;C11635;C14258;C14666;C16735 Cinchonine;(9S)-Cinchonan-9-ol;Eburnamonine;Vinburnine;Cinchonidine;(8alpha9R)-Cinchonan-9-ol;10-Deoxysarpagine;Sarpagan-17-ol;4-Cumylphenol;p-Cumylphenol;2-Phenyl-2-(4-hydroxyphenyl)propane;1-(4-Methoxyphenyl)-2-phenylethane;1-Methoxy-4-(2-phenylethyl)benzene;4-Methoxydibenzyl;Corynantheal M+2H;M+2H;M+2H;M+2H;M+2ACN+2H;M+2ACN+2H;M+2H Multiple NA;NA;InChIKey=KMPWYEUPVWOPIM-UHFFFAOYNA-N;NA;NA;NA;NA 148.0932 72.3 4;4;4;4;4;4;4 148.0969_211.8 2533146.8 1162114.6 1074567.5 1858496.5 2750682 3849643.6 2750518.7 852106.8 1798192.7 882960 1009654.2 888156.4 1298010.8 1685816.8 1090033.4 2694647.4 3203525.7 1968328.2 705326.7 1292144.7 1297180.9 2876826.6 1419188.5 1756879.6 2205877.3 2125430.5 1341934.7 1733655.5 2302866 4132143.5 1717655.3 1921711.9 1305248.9 1375983.4 3602620.6 1000448.4 1320018.6 1434508.7 571720.9 1152093 1813656.2 4154872 2801536.5 3310207.5 2046695 2325298.6 1011315.7 2695753.7 1028985.5 1256399.8 941752.1 2194708.1 2562280.7 2207622.5 1327487 4791882.5 1213006.8 1411018.9 2190867.7 1285574.8 2449831.4 1516085.7 5322267.9 1972828.6 2553569.3 1644262.4 3303153.9 1498287.6 2875537.3 1396538.7 2360652.5 1552632.3 951429.3 1353077.4 1813189 1516044.7 1126763.8 1001277.4 1526265.9 1350802.8 1051916.8 1612338.8 1348222.2 1457986.7 1854113 1641166 1282794.6 2961703.2 1395723.8 1835270.5 2517675.3 2150595.2 1037985.5 3016526.7 4015633 979393.3 1404977.1 1292436.7 1070509.2 1089249.6 2738645.4 1580092.5 1610900.6 1882958.7 1149738.3 1056617.3 2045666 786339.9 4138718.1 1770036.3 2292324.9 1851724.1 1202424 998980.9 1510786.9 669432.7 1476737.8 1706532.3 777953.8 960705.5 1549813 822643.7 2429192.7 1687300.6 1190975 1475556.7 1953663.7 1295667.1 1236903.1 1450251.2 1449236.1 1175312.1 1378192 526618.9 1631710.1 2081731.8 2143484.4 1423086.9 4420982 2730373.4 2893607.9 2371181.4 1553814.6 2249412.2 1686689.2 1423007.3 3254057.9 2579332.3 3051648.6 1856429.6 3958673.5 1368872.9 1701952.8 1883711.9 3108573.3 3507287.4 2644221.7 1890579.7 1901316.2 2737991.4 3347484.1 2826727.4 1975650 1610568.9 3896624.7 1692634.2 1895149.9 4419100.6 922003.6 3251701.4 704290.6 674455.3 1668480 1998492.6 1383346.9 1126487.9 1045147.2 1768823 688269.5 1790675.3 872824.5 1270599.1 1315507.4 1783555.3 1493271.8 957287.3 1227429.5 1613726.6 1909532.2 899966.8 1327030.5 964330.8 1263063.6 864763.3 2609929.3 1215085.8 1767503.7 1460913.1 1337715.8 1061950.9 2565963.6 2426959.1 1295357.1 4567915.1 2396379.9 715721.9 3567897 1141457.7 374076.9 2640752.7 1135506.5 2726693.2 3369122.7 1604371 1744224.1 978309.3 1457355.8 1454107.8 0 1766409.9 2591512 2113969.6 2876008.5 3413600.7 2096164.2 993721.1 1692977.8 549402.8 1252643.6 1502515.2 1567403.8 1228024.5 1814882.5 1002325.7 1921656.9 1893518.8 3065837 1073846.1 1447312.8 2131071.8 1846954.1 1547919.7 877328.9 2068939.1 1336453.8 248198.7 2089558.1 148.0969_211.8 C10144;C20310 Fagomine;N-Hydroxy-L-isoleucine M+H;M+H Multiple InChIKey=YZNNBIPIQWYLDM-UHFFFAOYNA-N;NA 148.0969 211.8 3;3 148.0974_65.1 25369979.2 4742359 21593220.8 13130429.1 25482880.5 20115916.7 27935831.4 24796586.9 24243051.8 12136899.3 16850152.3 23378367.2 16870716.2 13519083.7 15354190.5 11533454.9 17627501.3 20006681.7 17696248.8 21187033.2 17362584.7 23746903.3 25472193.7 15362130.8 23282277.5 14059448.4 15850939.5 14280463.6 30231628.8 18246741.1 27254538.7 22103074.2 21128968.9 14146738.3 15779768.5 23864492.6 16220077.7 24683301.4 27968732.9 13990829.7 21833577.8 16396959.4 12526379.1 18953904.1 18318985.2 23337031.4 18936021.5 27301524.5 15145817.5 11462413.5 6837318.1 15063166.7 20996303.7 17434025 18139971.4 17644360.8 25191438.8 22533233 21840855.5 22758840 28850612.1 30556091.3 33089871.4 18230585.7 32398328 17251925.6 15439181.5 19412449.8 24887433.2 18458775.7 28237983.6 15753512.3 15240682.4 22645533.4 15099521.4 20211937.7 18039549 19713376.9 19288358.7 14313967.5 16701286.5 19054357.2 36861896.4 17383415.7 17149832.5 21725466.9 14148115.8 17047003 19097129.6 15578103.9 22595512.3 14906217.9 16599043 14962631.4 13091314.5 16996357.2 20510609 10619283.4 10178525.9 10013428.1 11146727.3 8364470.6 15941605.4 17195782.4 18333432.2 17664550.8 20698138.6 15773815.4 20635306.6 16548516.4 20280374.8 30428848.9 18937745.2 25369178 13563811.6 26077124.3 21757422.2 18832539.5 21466636.8 17417513.1 23763816.5 18708000.7 15512020 13181511.7 9729192.1 16036510.9 13803886 19862996.2 10727653.3 15432291 24364083.3 30258400.1 17368252.5 31402998.9 28574308.4 28363495.5 15420768.6 14732824.5 15549536.7 26227330.9 19626620 24472283.6 24403182.3 16804099.6 18957609.1 21820488.2 15055718.2 12602168.7 15712923.5 14674469.4 21125064 7450354.3 22028278.8 25171802.5 13160893.1 13529367.7 10597140 22509150.9 17817217.1 21702479.7 23632005.2 17734672.5 15860089 25553042.7 24529154.6 21669276.9 11507768.3 13677599.4 18469420.4 17143664.1 24024500.5 17486847.3 31720611.1 18433244 8876194.3 15636284.1 20836892.8 22268372.5 21770242.5 22674713.3 21353755.8 21284876.1 11294564.7 13654972.3 21359101.1 21158577.8 28673977.8 17273816.5 24289986.6 20110294.7 15377849.3 20234108.9 27099651.9 23761058.3 29518813.8 18454485.2 13843657.1 6404318.4 13230545.9 13192395.5 10665726.5 20962449.7 21224547.6 17467982 18852821 20959770.8 24401531.4 24993711.5 24073274.3 17627207.8 19742562.3 20528565.2 31062352.8 21825520.3 19548839.4 21578244.5 20780429.2 20814850.1 11680585.3 18590893.1 16737274.9 21947373.5 13644596.5 15407066.1 25886402.2 35472891.4 26944774.6 18836155.9 18844682 16626951.7 20302306.9 12688158.9 18321243.8 16200881.7 10747181.9 23462597.5 24668379.4 35129048.9 18777784.5 18003453.5 22814369.7 16524250.9 14771288.4 13418716.1 10532335.8 8249717.8 16689207 148.0974_65.1 C10144;C20310 Fagomine;N-Hydroxy-L-isoleucine M+H;M+H Multiple InChIKey=YZNNBIPIQWYLDM-UHFFFAOYNA-N;NA 148.0974 65.1 3;3 148.1098_86.3 2114544094 792877535.4 838471118.8 827295973.5 1518889079 817958957.3 775644984 707200885.8 746690764.3 753513249.2 776242077.9 749415381.1 880694804 778178247.6 777934696.7 690488552.1 799444095.1 757065809.4 653994551.7 862166718.8 788108298.2 831342944.5 820742242.1 834143819.5 865465705.1 687654477.2 666686389.1 853126160.1 1187942366 893541773.2 773590659.6 894540099.6 648844658.5 722568385.1 823957513.5 672615004 697242970 775693886.8 654592161.7 771226537.5 1007607468 697051277.2 786067384.8 1635413543 1473777143 1680476039 1886062857 1690870779 650432984 586902859.7 1693864976 1578308143 1167266023 1304121582 711316339.4 953619725 766624320.5 826954914.2 1294094443 1166920453 1101575923 1244689583 1600043874 933163622 1364436233 1348061269 1116193172 1070635652 1618331974 1326537466 790773563 783258260.1 897779281.1 1239107411 1257861097 1071441439 935305986.7 1432241503 1142502535 1332873942 1078173776 1828734811 1890624736 985493038.9 786368444.3 775673711.9 625639863.3 855261376.6 826570735.8 518983649 739736312.5 554443402.9 480213505.8 670914054.9 874201337.1 784012112.2 835095863.8 355676759.3 424332262.2 816728650.3 1017325496 625656145.9 606760628.1 704166876.2 1130269775 959135737 1150340298 940881220.4 1040553341 1252738093 1192249362 1147540574 1005426540 1011439390 1078723509 910842597.4 773187286.6 689298392 718879644.9 728001412.1 736653996.2 776581365 730977574.3 648609749.1 811897287.3 819049960.4 971264446 841228179.3 694143779.4 864884047.6 757029755.7 735907431.2 869943713 849788818 829687392.9 543687810 638594236.2 2971717777 676471052.5 1518838297 906169494.9 669935630.3 1026506798 815736848.2 831584991.5 1003775801 999885056 923752211.4 1668090541 1206557136 1578724362 139499765.9 457183210.4 422344464.1 1115574823 240355996.2 652900178.5 717751682.1 765772577.3 1122092964 874500913.1 1071148649 786472580.7 654585703.4 504383905.7 1276660238 970579543.6 950741457.2 490869078.5 990096399 1047760411 898334634.5 887652861.3 1520439783 214869892.8 921318921.7 1341778799 1113745370 862196629.6 1778003218 1356566580 982390524.1 708796612.9 1064452423 1178659937 972547601.2 1006280820 844939841.1 1602203953 1174234903 943208632.5 1249785830 1202700803 918008529 699917579.3 962294346 876831074.4 441234406.8 901192843.4 895135192.9 547798784.4 534663715.5 1084461398 772010846 1211936373 1095215682 1246520734 1197944164 1144510658 1147379678 1323313108 1186215838 1131136575 1407857742 1393495617 1430218711 1209089963 1085735050 884440543.3 1079398891 1269999969 1196462794 880291595.2 781874165.5 1581217837 1179221841 1099238636 1211875912 854717993.9 1261137545 721546835.7 673131816.5 688152050.2 719848204.8 1462243000 737889051.4 599021812.3 807676044 593291232.2 739752364.1 633137063 421094622.6 765025884.1 253452375.7 185925437.8 447213861.7 630435686.2 148.1098_86.3 C10138;C11249 gamma-Coniceine;Cyclohexane M+Na;M+ACN+Na Multiple NA;InChIKey=XDTMQSROBMDMFD-UHFFFAOYSA-N 148.1098 86.3 4;4 148.1161_87.8 62562805.3 82393454.8 50139109.8 50855508.2 83885297.7 64571449.3 72633491.6 55320716.2 82272700.9 55469362.7 71790322.4 52184466.9 43019612.9 66807619.1 72732488.3 39480604.2 69205588.2 78691035.7 57589664 92986284.8 65801849.5 74759387.4 66690685.1 58817578.4 61100339.5 48519702.3 57343602.5 75208096.5 135066735.1 100253660.3 76421755.4 80560916.2 43231293.9 45820056.5 114484029.1 52349848 43272482.6 61612993.3 85300341.8 50158331.8 39974808.7 58127751 71857210.8 79016935.7 62857182.4 108555430 80344967.4 83907841.2 34213944.9 29364433 76437639.1 109821351.9 100571677.1 100230068 54990936.5 58747749.8 54763808.7 60978454.2 58087396.5 67122629 79161622.7 118005561.5 79876563.7 62050388.4 86979387.2 94215301.6 102754351.6 65043477.1 75201685.3 99204682.4 71362662.5 56441740.1 68691533.9 86105027.7 74832148.3 76507800.7 53963550.9 101395902.8 64969683.1 81818470.1 49640264.3 99727715.4 110231836.1 68345558.7 53265636.7 96550155.6 49941734.9 51504779 62270994 37877049 58991907 28517052.5 36627080.2 55865851.3 69428907.7 54262791 64167667.6 46770596.1 40210711.3 85323747.6 91869958.6 59521566 58323917.4 76523941.4 74416620.5 56657841.5 86102130.1 69227209.1 64365039.2 118747963.8 88120262.1 70660743.9 91076625.4 62594076.4 99526443.6 43125963 56771648.9 53891450.2 57521879.8 55723100.9 44979863.9 72989115.8 52941736.2 49846964.5 73718168.2 61939740.1 64041095.5 51617305.8 55771222.8 76986117.1 49110293.4 54527595 62850577 60308175.4 45673697.1 45737566 65846487.8 102671938.7 63284555.3 57441482.7 63540791.9 39913303.5 53991077.4 50464816 64744799.2 108659890.5 80712390 81012888.6 156646025.7 83243937.2 90736163 15872953.9 43853607.2 43487194.9 73521528.1 37225540.6 41229021.6 54299770 37651654.2 73970818.4 66595104.7 74622693.7 42025295.3 44727023.5 47507118.8 86116092.5 62712262.5 65640996.7 70903561.8 63177525.9 64951150.7 56978357.1 62399207.3 99283029.6 21370392.5 53044123.6 74009022.5 103633992.4 77891405.1 123686831.3 94505632.9 61793437.1 68798012.8 58799626 83746231.6 75179491.5 70127720.5 54230165.8 86143016.6 64205011 66325903.8 76575272 63357520.6 105260606 65778691.4 83814960.2 58279490 36319417.3 81527657 82065521.6 46553485.6 44039557.3 73438277.3 69559939.3 107704398 74582826.8 101252119.9 108364954.1 82403423.3 43781421.3 76034770.5 64980399.3 78339973.8 106927735.9 79750298.4 84381998.6 76285543 76434456.9 54076120.2 95398152.7 92896560.8 109469931.7 68804492.3 64051944.8 78124552.4 83915480.2 87475823.6 73898139.2 50167327.6 72857824.3 65354693.1 59092198.3 49740664.7 39293593.9 82019978 42471683.7 41170002.8 80196125.8 37847858.3 63837426 44744383.8 66053170.5 57754218.2 31268466.1 31097932 46606561.3 40608052.7 148.1161_87.8 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_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2] Multiple InChIKey=KDXKERNSBIXSRK-YFKPBYRVSA-N;InChIKey=KDXKERNSBIXSRK-RXMQYKEDSA-N;InChIKey=QKEWQOJCHPFEAF-YFKPBYRVSA-N;InChIKey=NGDLSXMSQYUVSJ-WHFBIAKZSA-N;NA;NA;NA 148.1161 87.8 2;2;2;2;2;2;2 148.1216_72.1 5116932.6 1434218 2374414.1 3104643.3 5710316.4 0 3023614.1 0 3283336.5 2868098 2610604.7 2359541 2584004.6 1849477.4 1738021.6 1702094.8 2727412.8 1726966.1 1570362.1 3156841.9 2387847.4 2064944 2256269.4 2776261.2 0 0 1720687.4 3284719.9 3228878.3 3009559 1792164.9 2583244.4 0 2128542.2 3387155.3 1786599 1901426.5 1638172.6 2647702.7 2141001.5 4055438.3 1559818.3 1735711.3 5144787.1 3104386.1 5261127.8 5599346.2 3944739.9 1804429.6 983155.9 5430365 1999538.1 2268741.7 2671246 1947709.5 2769823 3839274.9 2769937.9 3138457.9 3638097.6 2523704.7 4708376.9 4431753.4 2774477.2 3063261.9 3396077.6 2388634.2 2764008.8 5062859.6 5286569.9 2342304.6 2224485.4 3536923.1 4266087.5 3008760 2373367.6 3733960.8 4255062.2 3994564.8 3640571.9 3841025.3 7064028.2 4126215.5 2514857.2 3154534.7 1839771.9 2311485.4 5509152.7 1322928.4 1457738.7 3275256.2 1657854.7 2142688.2 2112345.7 2270460.8 3201893.2 2330786.3 0 931277.2 1138095.4 2240429.7 1606326.4 0 3249876.9 4443616.5 3127636 4066953.7 3804724.5 3246367.7 4935444.8 4870610.6 4802317 4692595.1 2803295.7 3581162.6 3363551.5 2322460.2 2545238.9 2589895.1 1884364.4 2721032.6 2169399.8 1431512.5 931147.6 2481776.4 2410841.4 3079850.2 2049772 1650993.2 2244627.9 1114359.2 1580758.5 0 2802460.5 1449217.2 729906.5 1350711.1 0 1909101 5985332.6 4013296.6 1760923.2 3374480.6 2291156.3 3209487.5 3863284.4 2133303.6 3154443.4 5242373.4 0 2555077.2 964626.5 0 1543943.4 1965563.9 0 1940252.4 1279785.4 1759947.1 3418667.3 3019155.9 2898422.4 1570554.7 2440220.7 1263043.4 5383016 4332111.1 3134384.3 1692983.1 3338140.8 2882052.9 2971040.9 3274480.5 0 411480.7 1829611.9 3832111 2122893.5 4147731.8 6282679.7 4040835.1 2959655.3 1583731.1 3676210.5 3161402.7 3775424.3 3710228.5 2365695 4624363.5 3035771.4 3495176.3 4857577.8 3101413.1 3153625.9 3537916.5 2647396.9 2282336.8 1527472.8 1831022 1828217.8 1653673.4 1618832.6 1990958.1 3515095.8 4312690.5 3406623.3 3426558.6 3803192.6 3789503.8 4398203.2 3588190.4 4215479.4 2704077.5 5799308.5 4916484 3395510.5 4065930.1 4368103.8 3529821.2 4549486.8 3378080.5 3223782.5 0 1947336.8 4100316.9 3213508.4 3354631.6 1381702.8 1582713.9 4452567.1 4372616.1 2091345 1416986.1 2147008.9 0 2338962.1 3002040.6 1116340.9 2349144.5 1771081.7 1294746.8 1279354.9 1348329.6 1660946.8 988314 1669198.7 1770625 148.1216_72.1 C07187;C19129 Venlafaxine;Terbucarb M+H+NH4;M+H+NH4 Multiple InChIKey=PNVNVHUZROJLTJ-UHFFFAOYSA-N;NA 148.1216 72.1 4;4 148.1332_32.1 0 0 0 0 3194541.3 0 0 0 0 0 0 0 0 0 0 1166964.5 0 626234.1 0 0 1826091.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1175800.9 0 0 2934265.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 922619.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1186569.1 0 0 1810195 0 0 0 0 3667083.9 0 0 0 0 0 936880.6 0 0 0 0 0 0 0 0 934421.4 1671400 0 0 0 0 0 1354289.9 0 1854661 0 0 705057.5 0 0 0 1224868.2 0 0 0 0 0 0 0 0 0 0 0 0 1364873.9 0 0 0 0 967480.5 0 0 0 1181258.5 0 0 0 0 0 0 0 0 0 3486971.2 0 0 1067344.4 2709545.5 903281.1 0 0 0 0 0 902483.6 0 0 463428 0 0 2763625 0 0 0 0 0 1957102.6 0 0 0 0 0 0 0 0 0 715523.7 0 0 0 0 1339297.4 1622339.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1106664.5 0 0 0 0 0 0 585164.1 2946232 0 0 0 0 0 0 0 0 0 783904 0 0 0 0 1868379.6 0 1049756.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1332_32.1 C12290;C12296;C17714 Ethyl isovalerate;Isoamyl acetate;Heptanoic acid M+NH4;M+NH4;M+NH4 Multiple InChIKey=PPXUHEORWJQRHJ-UHFFFAOYSA-N;InChIKey=MLFHJEHSLIIPHL-UHFFFAOYSA-N;InChIKey=MNWFXJYAOYHMED-UHFFFAOYSA-N 148.1332 32.1 4;4;4 148.1428_85.7 7139171.3 2287851.1 2627548.3 2953208.8 5216752.8 2384115.2 2376866.2 0 2164427.2 2191189.8 2297901.9 2234646.4 2644898.2 2184873.2 2281571.2 2002772 2331903.2 2144993.8 1837371.3 2465819.7 2302996.2 2218368.3 2272426.8 2408281.7 2229227.3 2057796.4 1948574.9 2424453.3 2771568.2 2369563 2122478.5 2379348.7 1920715.2 2033159 2055199.3 1908562.5 1925299.3 2096487.3 1871063 2157098.4 2987386 1843076.8 2202554 4492618.8 3974997.2 4408723.6 5145521 4441464.7 1845107.2 1790865.9 4997589.9 4248989.4 3916174.3 3753284.8 2219217 2508871 2053203.9 2151681.3 3615819.4 2904668.6 2590302.4 2881859.2 4090442 2408418.3 3092418 3425817.3 2758313.9 3127460 4828166.9 3795662.4 1600021.8 1980068.8 2821030.5 3557231.5 3074055.7 3255979.1 2973223 4659393.5 2863336.1 3693915.6 3174414.2 5859520.3 6299469.3 2444605.7 2074000.2 2158064.5 1719376.1 2542361.1 2390460.2 1291134.2 2036070.1 1590752.4 1328877.9 2215026 2854973.2 2696741.6 2314832.3 0 1157015.4 2848080.3 2728384.5 1512418 1494422.1 1905888.1 4389777.5 3368868.2 4037958.5 3446449.2 3885312.9 4747127.5 4551384 4078582.2 3538172.1 3317069.2 3898442.3 2785602.5 2300673.2 2348316.5 2067742.8 2113948.3 1929717.6 2113437.2 1710210.1 1483619.8 2266421.9 2234695.9 3604743.8 2213711.4 1653366.9 2452883.9 1792351.9 1930819.2 2164848.4 2209734.4 2166076 990453.3 1669012.4 0 1388665.5 5028190.4 2749097 1785539.8 3437965 2301846.2 2355496.6 2840811.3 3835081 3100524.5 6114690.6 3713571 4617164.5 237674.7 1115126.5 1802742.1 3300240.3 0 1863481 2125786.9 2171658.4 3548488.3 2628957.1 3110004.8 2294593.6 1752576.4 1248200 3569464.6 2615199.4 3183417.5 1185145.6 2983581.4 3295436.7 2655747.5 2182496.8 0 503956 2647261.9 4533667.8 2003323.6 2371983.2 5014136.6 3589037.5 3479419.8 1910858.2 3359453.6 3312829.6 2879544.5 3392444.8 2322183.7 5914261.6 3491597.5 2953719.4 3682396.6 3415417 2515629.5 1808936.8 2806038.6 2540862.8 1949056.3 2585210.1 2805591.8 1862257.5 1870762.5 3639112.7 2655519.3 3662195.3 3491298.2 3796056.4 3632412.5 3527134.7 3768848.9 3961493.6 3531381.8 2815275.4 4187588.8 3868945.3 4699037.7 3790150.8 3811429.4 3449154.9 3557549.3 4395439.1 3711686.3 2241172.1 2308669.1 4377728 3173594.4 2833190.2 4593251.6 2413662.8 2611729.3 1977009.5 1779312.6 1778550 2008249.3 0 1922733.8 1409075.3 1902638.1 1336530.6 1900673.2 1682470.8 1000996 1807670.4 784116.8 858293.8 1261628.5 1683431.7 148.1428_85.7 - - - - - 148.1428 85.7 4 148.5261_89.3 3804731.5 985593.4 0 0 0 476273.8 1042885.6 825379.5 737830.7 382609.3 509661.9 729759.6 647750.6 1377789.1 1155865.3 600880.6 823152.8 705039.4 416083.8 863263.7 576283.9 570369.7 555862.1 500511.2 692316.7 0 0 0 2949384.5 926425.9 516752.9 649169.4 0 0 910639.6 0 3941626.3 723610.2 820610.8 1250136.9 1209852.7 447943.9 728492.8 355574.6 1913374.5 5237320.9 497906.1 497212.3 0 0 0 0 0 0 0 0 0 0 1016213.9 5972283.2 1182951.8 0 1100316.9 0 1648107.9 0 0 1079582.6 0 0 0 718583.6 0 0 0 0 0 0 0 0 0 1330019.8 0 963803.3 735706 1316398 0 0 0 474605.4 862022.8 0 836234.2 627450.6 930795.2 0 739728.4 0 0 0 0 0 0 0 0 0 0 0 0 0 2801690.9 0 1702230.3 848348.9 0 0 0 0 149294.5 548475.3 1793305.8 821370.2 0 0 0 397705.2 1890991.5 1597936.3 0 0 3731403.2 268352.2 1018075.6 0 474745 0 663033.6 0 0 0 0 0 267386.8 315095.6 343781.3 663491.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2364996.5 0 0 0 2516433.3 0 741541.1 481309.3 1736005.2 0 281264.2 0 0 0 0 645163.4 0 0 0 0 0 0 0 0 0 0 0 0 0 246223.1 0 495970.5 0 494695.6 1291815.7 0 0 0 0 0 0 0 0 0 0 0 701197.6 0 0 0 0 0 754177.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 437763.9 0 0 0 0 0 3143625.1 0 0 0 0 0 392190.3 0 0 0 0 148.5261_89.3 C19240;C19557 Nifurthiazole;2-(2-Formylhydrazino)-4-(5-nitro-2-furyl)thiazole;Treosulfan M+ACN+2H;M+H+NH4 Multiple NA;InChIKey=YCPOZVAOBBQLRI-UHFFFAOYSA-N 148.5261 89.3 4;4 148.5322_117.2 0 9928155.8 9974586.2 7010355 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8188553 10430797.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7575996.1 7382037.2 14793471.7 16454917.8 15346562.3 15201816.3 0 0 0 0 0 0 2833545 0 0 2407263.8 0 0 0 0 0 0 0 0 0 0 14465395.1 14187674.6 0 0 0 2613353.7 3086444.8 3778969.1 2472613.5 0 5244349.1 3555850 0 1949108.4 0 0 2199619.3 0 2932301.6 0 0 3812466 4271399.9 11519204.4 9667927 14000973.4 15506437.1 14590537.1 12327960 0 4655527.4 6424150 3938288.1 4389815.7 0 3492513.5 7269145.6 4126221.3 3113016.3 0 4392153.4 5381340.2 0 0 4552163.9 6072539.2 5842084.4 0 4533026.2 12833941.7 6471825 5851579.8 3167530.6 4008702.8 0 3021516.8 5454813.3 2129531.5 5345061 3650769.8 2935465.6 3194346.2 3631009.6 0 5093330.2 7257196.4 3934842.1 4375767 2163984.6 3464392.1 3834140.6 4628642.3 22749139.1 21232654.3 18593813.5 10367798.2 5035458.4 4102706.1 0 12725767.8 0 0 0 0 0 0 0 0 0 0 6151178.4 0 0 0 0 0 0 0 0 12107103 5685767.6 9470327.1 0 4416105.3 0 9394317.5 0 0 0 0 0 0 1626395.2 475752 1975817.6 1482139.7 2251004.6 0 0 3947752.6 5930302.3 0 15508589.9 10659591.6 16958381.2 16975939 12220820.5 10735251.2 0 0 0 0 0 0 0 0 0 3893406.2 0 0 1413316.1 0 0 0 0 1927596.5 2175482.1 0 14930360.4 14638549.3 0 1701135.3 0 0 0 3148580.9 0 2729216.2 0 0 0 0 0 4860144.3 0 2924305.2 3698211.7 2952950.8 2698725.9 10208732.1 8540799 11723874.1 0 148.5322_117.2 - - - - - 148.5322 117.2 4 148.5552_82 3061471.6 1203122.3 0 812405.3 763833.5 1201462.3 2663826.6 1876941.3 1784241 2210699.8 2998020.5 587242 1477200.1 696805.7 4055426.4 533602.9 908169.3 1409751.9 887508 1271296.7 1406507 1312524.8 1436310.6 637081.4 663480.8 642752.4 712496.8 732688.8 1760544.4 2323156.7 1043688.1 2077233.8 1190974.6 444742.6 614650.3 1379373.3 968244.5 767366.7 2449843.4 516158 807234.1 808198.7 518269.9 650152.9 753628.8 1860975.3 746222.7 1191616.2 676047.8 782757.4 2239353.9 0 2636834 2129756.7 998028.3 1031205.1 1872088.9 928147.2 842040.5 1935213 2796918.4 2021372.2 1398245.4 2075640 1953388.1 1594358.6 3657308.3 638897.3 1235377.2 0 773216.6 558757.7 1281106.4 1147049.1 2194226.8 944311.5 262727.4 886352.9 722601.9 1517441 791377.4 2068481.6 1465155.9 0 962575.8 1592027.6 604680.6 572354.7 486998.1 469873.7 3546975.7 1109703.3 343114.2 1710681.3 1796021.6 1338685.8 2133200.6 430841.4 516261.1 0 2299613.8 788430.6 753256.2 1581577.6 1404585.1 900280.2 1711969 966641 1343608.3 2410364.5 1603896.4 2293385.7 2718957.6 1571567 1258767 885575.1 898878.1 929800.8 839287.9 1132251.6 1252107.3 1461988.7 780100.6 938645.1 1977092.8 1722738.4 0 742215.9 1253317 917621.6 865802.6 949627.4 1574097.7 676630.2 836894.7 856283.2 702174.6 0 630805.7 761711.9 1304154.4 799521.1 736901.3 918504.5 1336766.2 0 2036582.1 859598.6 5628903.4 591754.5 981286.9 0 1413034.3 392852.4 2188791.5 240234.5 774234.7 2361750.6 371439.1 1189826.5 1940651.7 1001466 629382.9 788218.8 520280.4 1140879.3 1638110.2 460108 777629.5 639618.1 1103974.7 703316 955441.4 816712.6 596079.3 3002073 1262274.7 2619952.7 3690033.1 420858.7 1448019.6 1092790.3 701899.1 849545.4 1375830.7 1455244.4 2465207.4 1136762.1 1588533.8 790236.5 1609456.5 2730613.9 1424258 1453952.9 1051504.1 1083555.4 1691178.3 1056030.9 726235.5 1212018.5 788069.6 931285.6 1343428.1 676037.4 944000.9 3472598.2 2032868 1899025.2 1170599.5 585792.2 1179092.6 2020657 1158081.5 2394136.2 1361844.7 3962047.8 1273522.1 2062582.5 1172627 1324362.5 1021592.5 2032218 1037389.2 947132.7 1140222 2774560.3 0 932429.1 1488575.6 671714.7 748692.5 818302.4 591785.6 525270.9 0 680666.6 616586 1644485.9 673327.7 842935.7 603990.8 772945.7 303031.3 855409.8 592202.8 1558584.6 1244761.2 148.5552_82 - - - - - 148.5552 82 4 148.9353_56 88398415 70270862.4 59776903.6 66337346.2 88568694.2 72754294.8 79117036 88015817.5 72269276.2 77319174.7 87224345.5 93296852.3 78528840.6 72846855.3 83226762.7 83299694.3 77646175.3 82053893.5 80140457.6 90911559.8 96125088.7 88565938.2 83012867.3 96109225.1 79689690.3 67059714.4 70987013 81740531.4 98533159.1 86208245.6 102541717.6 83509953.7 75968411.7 75130647.1 102008356.9 71852869.5 79426053 79713982.5 90103162.2 77886394 97867648.3 98277811.7 95655490.4 80081323.7 79981183.8 90255361.8 86374673.2 82252492.5 69226344 70190304.1 76003447.4 87127590.7 79638807.1 78326609.4 77307092.5 80658175.2 86141511.2 74644367.8 91077984.8 85505955.4 99097105.9 86430499.4 84682253.9 81848482.6 98604565.7 92842427.6 87838511.5 76399938.6 90951386 83715383.6 92197000.6 81045089.8 74135359.3 84582572.7 76214008.9 74569765 82972790.7 78699135.2 78473308.3 84335847.6 87601397.1 91546034.8 112741588.2 76099607.1 89448120.8 75052739.6 73604231.9 95929633.5 80842226.2 75192162.6 92039366.6 76864113.4 88670560.1 94067147.1 91214847.4 83207159.7 77881612.3 62871971.2 57749547.2 62030808.4 74509497.4 54732076.4 72862393.3 81564292.6 91540805.9 75947599.2 92964293.1 86100721.5 83259362.9 91589363.7 90183244.8 79550448.7 80501191.4 89267250.9 87550162 73540818.9 80977717.7 78014030.7 79087313.6 88452017.4 80528396 84213874.2 76357636.6 62414742 84069555.7 75864858.1 100726963.3 81341951.4 75087744.2 77283894.6 74176839.2 82495707.1 85551047.1 86194894.2 73655374.8 85124404 84786068.1 111110749.9 91910074.5 80368138.3 87295260.8 92186752.8 89577243.6 84752800.3 96887821.1 108891543.8 87183929 83050763.4 81202544 71803996.5 81153282.4 46705826.4 74206208.9 75566321.9 80390473.2 81073130 86104350.6 84304311.3 83149475 90248514.3 81475804.9 77704168.9 91292160.7 81866577.7 89931099.9 110912706.6 83644144.8 81489114.3 92236651.6 87440568.6 83633310.6 89447155.1 82472906.4 79361333.4 57490927 83476875.7 79797022.5 81157130.7 85649304.2 86898434.9 82442242.1 89598689 72869578.3 83811322.2 90567812.3 89887639.2 94374991.9 92925154.6 91289015.7 82331820.8 78029865.5 91809660.5 79029317.5 84156806.1 96808521.5 86556786.6 91585948.2 60147391.6 74104333.8 66368216.4 66067801.9 65818810.9 84293163.1 96339617.8 92851675 92421539.8 89722155.5 83652221.3 98825635.7 79968857.5 81695628.5 86719542.2 84693406.5 93622088.8 86702647.2 94633217.3 79845174.1 90885774.7 86264882 86621233.1 102721406.7 86544364.9 76582994 73147368.7 79264281.7 83799888.1 87955134.1 82147672.7 83906995.3 79305680.5 96640294 94845406.2 85205089.4 82094676.9 94126225.1 75546185.1 75556774.1 87989481.2 76400479.3 98058752.3 82991210.2 95433445.5 89814233.4 62235798.3 67703437 60651623 84217416.5 148.9353_56 - - - - - 148.9353 56 4 148.977_294.8 0 0 0 0 1539351.9 1617197.6 1901743.8 1358161.8 1616361.2 2004792.4 1610789.7 1296346.3 1535693.2 1316944.2 1543166.3 1212891.4 1167252.9 1123924.8 853254.9 1297270.3 1230482 1089202 1068671.5 478388.6 1362689.1 0 0 909661.6 0 0 641921.4 1560084.4 1243950 661433.8 1380741.6 1256803.8 1114349.2 1451842.3 933751.3 1208610.1 972129.4 1344739.3 0 986635.6 1448185.8 1555273.3 543783 1018747.7 0 0 0 0 0 0 0 1466245.1 0 1214082.3 0 977689.5 1028915.6 0 1239621.2 0 1430509.1 1111011 0 0 980934 0 1416298.6 0 1769229.6 1811798 0 0 0 0 937803.6 0 983210.8 0 1030630.2 0 1166349.4 0 1493326.7 0 590272.9 0 1241202.7 1453196.1 1314999.3 0 830169.5 1160629.4 456992.9 0 0 0 0 0 0 0 983786.7 1033351.7 799726.8 1481872.9 1139413.2 1481429.3 951708.3 0 0 0 358691.6 0 765749 0 925120.4 832119.1 1061931.9 1166318.3 1607989.9 0 0 0 1056391.3 0 946583.8 1357801 1153727.7 1587170.9 0 0 1565910 1291484.5 0 1379491.9 0 1443897.9 1502099.6 0 0 989786.3 1457371.3 624714.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 687002.7 0 0 1369473.8 0 1403174.2 0 1325653.7 1102189.1 0 1704816.5 1041463.6 1039977 0 0 0 0 0 0 0 1080181.2 1105087.5 0 1102614.6 340414.6 0 1098909.9 0 0 0 1442128.9 688335 0 0 1422391 728150.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1149998.5 0 0 0 1176425.6 0 725933.2 0 0 0 1052861.2 0 0 0 0 0 0 0 0 0 0 0 0 800259.8 0 0 1265702.9 894808.3 0 0 0 0 0 0 0 0 148.977_294.8 - - - - - 148.977 294.8 4 148.9901_26.1 0 3484022 23162671.5 24253754.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22483587 20618223.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19752263.6 20772772.1 5227871.8 3772671.5 20393924.2 20002458.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21751272.6 21033642.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21463699.8 21995039.9 6069908.7 9719930.9 24300651 23946238.3 0 0 4290973.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23679497.2 5123462.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4693491.5 0 5117351.7 0 0 0 24831266 24908655.9 11229447.2 4892436.8 22193502.7 23357171.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22907735.6 23509787.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24382648.9 18989857.3 6856488.8 8153923.6 24802450.2 23380028.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1962395.9 0 0 0 0 0 26054368.6 24573295.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20570141.6 19457208.1 6662623.3 0 148.9901_26.1 - - - - - 148.9901 26.1 4 149.0073_61.6 1154739.4 4793279.9 0 0 1507746.3 1831747.1 1015522 1149576.3 2381501.6 1627495.7 2384354.1 2096864.9 1227721.1 1586462.9 3715469 1179357 2640477.2 2835884.8 4049141.3 1384005.8 1020164.8 6060239 2081877.4 2418605.4 937576.6 24005158.5 0 4410377.3 6962114.7 3317860.3 4528064.2 5617348.1 2905502.3 7307497.4 2135547.4 983170.7 2911650.9 7173996.7 1000090.7 1164109.8 1041759.2 886222.3 1570654.1 1098524.3 1207135.8 1045915.9 1131164.2 991072 0 0 0 1675938.7 0 0 423854.3 1801028.6 641378.4 816259 210826.9 565647.9 11575193.4 3062043.1 1112190.5 13293982.6 7663088.6 481524.6 780668.3 92870.6 6542898.9 4810854.1 3526124.6 3903729.8 1535262.4 1000273.8 0 0 127912.8 5392474.3 374690.4 1147855.4 2073897.6 1024918.6 1641591 1180606.6 2179302 916257.1 970396.4 645652.3 1211644.6 421020.9 542454.6 5815043.7 2024267 10304840.1 272178.6 3971773.1 1058755.2 0 0 0 0 0 0 604500.2 2270735.8 1616356.9 5154801.6 1459418.3 15267103.7 1384833.4 742524.9 2390028.2 4016035.1 8112168.5 889675.8 1478694.4 3264936.6 9256228.4 844400.9 2990906 2872157.4 1027511.4 742394.3 0 783381.2 1060317.8 937108.7 969197.8 359822.5 990006.4 1047131.9 672931.4 996398.7 734135.3 1069842.8 4202034.9 6823987.8 0 867909.1 5624855.1 467293.1 2472481.4 5637491.8 320413.2 457765.7 1271947.3 0 0 0 0 0 0 125133.1 2842539.4 8232288.2 5234760.4 86142.9 11353170.6 13025126.1 559657.6 530067.9 603994.9 8284214.2 3773075.3 11782738.1 446899.5 230235.1 1230717.4 1243790.5 4787400.6 1261100.3 453716 347912.3 0 0 205086.3 798620.1 1083276.8 1392050.2 1160287 3923473.4 1517230.8 945244.2 644536.6 1564915.2 2140778.1 6247129.1 6639769 696395 716351.6 539813.7 400764.7 1492395.2 2095089.5 550816.3 539789.5 0 0 0 0 0 0 1580100 281659.8 388823.2 960209 986401.1 537717 1104803.4 10953272.3 4041446.8 710580.4 9831291.2 541827.8 867569 8937630.4 9566845.9 991933.1 830032.8 505837.6 909679.1 1943722.6 0 0 565012.4 1522808.5 10336984 1133410.1 1744789.9 1811068.1 1014512.3 785788.6 366462.3 340023.5 0 471153.7 2168496.6 1199928.6 5841774.4 8001299.8 1960825.5 6224668.2 1229229.2 0 0 724423.8 844426.7 149.0073_61.6 C00975;C03459 Dihydroxyfumarate;Dihydroxyfumaric acid;2-Hydroxy-3-oxosuccinate;Oxaloglycolate M+H;M+H Multiple InChIKey=KAPRQAPANAEVOD-UHFFFAOYSA-N;NA 149.0073 61.6 3;3 149.0187_25 3346784.6 0 0 0 0 1163797.8 0 6998.7 471675.2 8154202.7 1028052.7 232565 158333.9 116610.2 129258 155560.9 8650.7 66982 7184389.1 1427078.9 3615863.4 364126.1 214267.8 159852.5 139032.6 0 0 3607433.7 412168 827769.4 978727.3 217285.5 179918.7 5913876.6 357526.3 217426.1 223519.7 85532.5 77673.2 767140.4 243670.9 184686.7 254423.1 249646.4 11152686.8 402860.8 370384.7 270876.4 0 0 0 0 235154.1 0 255425.3 613330.4 645401.2 441801.2 451915.1 314638.8 377469.7 462341.1 471601.2 397190.9 391741.8 2273327 461921.8 366077.6 436824 3180019.2 1395937.4 1621121 498172.9 1651644.1 14074612.3 0 204573.9 407923.5 835930.7 1640790.2 449730.4 445509.2 475071.7 434491.6 386384.9 773455.1 524892.2 475288.4 420899.9 409210.3 427344.3 344603.9 375765.4 463945.9 480771.2 396121.1 513947.8 8252922.4 6483842.8 0 0 0 0 810492.8 1576241.6 549523.4 846019.1 623756.3 529090.1 470017.6 483223.2 464922.1 1531146.3 477730.3 7060896.3 1037402.4 817432.3 524738.2 524227.5 489296.7 445238.7 432656.5 781521.7 5251820.3 1895505.1 464840.4 4036620.1 455965.4 1206079.9 543348.5 778012.5 2389791.2 555952.3 492551.1 475628.5 476618.6 648318.8 15706687.6 468847.4 480765.8 458166.4 2679210.7 569701.1 433693 440698.5 460759.6 432873.4 0 0 8346786.6 134410.7 0 151169.7 401511.9 823606.5 753213.4 233272.9 203619.8 171967.3 157970.4 345620.9 308929.4 357561.1 910203.8 860569.7 10300949.7 2122396.2 547140.3 391108.5 319116.7 518664.2 468967.6 533777.8 103606.8 0 1053478.9 2418294.3 394601.4 5685807 886236.9 438182.5 799414.7 603658.1 2983650.5 618218 387175.1 438560.4 1026026.6 6259174.2 1045825.4 514616.9 435625.3 451020.4 447838.3 2666034.3 788593.7 420739.1 201439.6 192992.6 2491708.9 433035.7 0 1388551 326548.3 313206.3 525050.9 474484.7 459713.1 451642.5 380012 507739.8 338634.1 412287.4 329572.4 377500.5 663881.5 2271387.5 760720.6 567931.2 1043569.9 759214.9 1046963.1 13200787 0 593220.5 336296.4 1741749.7 579533.8 779160.3 468557.3 2471418 569685.5 388958.5 666907.3 8472772.7 747371.5 393577.1 486642.8 418909.9 1063299.8 435302 367358.6 336199.6 9340724.7 0 470642.5 425132.1 149.0187_25 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+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=SJZRECIVHVDYJC-UHFFFAOYSA-N;InChIKey=WHBMMWSBFZVSSR-GSVOUGTGSA-N;NA;NA;InChIKey=WHBMMWSBFZVSSR-VKHMYHEASA-N;InChIKey=AFENDNXGAFYKQO-UHFFFAOYSA-N;InChIKey=DBXBTMSZEOQQDU-VKHMYHEASA-N;NA 149.0187 25 4;4;4;4;4;4;4;4 149.0234_213.5 21017277.8 16356739.2 95240045 150507101.2 58691734.1 75734588.3 34579687.7 29967705.9 24356189.3 19263342.3 25511858.9 29354790.9 35087793.4 33764194 23147499.6 13437531.2 19523623 27086049.7 19084383.4 14230951.4 25190924.7 11801786.7 38801098.7 10915158.2 27515329.5 94441408.7 155998320.6 15702807.2 25553613.7 29970309.5 22584758.6 38427548.7 17640046.4 19041848.8 36669500.4 24384494.5 18349457.9 22124733.4 18055110.5 17652889.9 26840180.1 26658382.7 12749465.3 26522052.9 7761903.7 23574041.1 32558294.5 6762610.8 84255707.9 193070546.3 39144051.8 55967933.2 130061390 97533057.2 38391575 26463110.1 17103990.3 26663357.7 20886934.3 35299794.6 36505713.2 18513458.2 13660759.3 7733062.5 14532355.6 32502963.6 42575159.9 29959080 36500301.5 25606970.2 24318716.4 30540039.2 45757315.1 18169793.4 178639042.3 177969039.4 13413805.3 37119500.5 39710099.2 20338329.1 11884073 14007099.2 17935158.1 24685390.7 7259956 34250643.8 24511367.8 5891327.9 17503423.1 25042173.5 42120113.9 17890300.7 16491495.1 6324495.5 34691026.7 15274782.1 25908647 0 0 67982103 60672291.2 62131315.4 228934455 43235458 41713764.7 35795721.7 13060241 18232271.9 45494573.4 20528493.2 38126243.7 28157883.5 23507782.6 29175138.6 21234198.5 24287191.7 11936958.2 21197614.9 22987656.4 28671406.8 10619980.2 25026871.2 30390420 102932872.6 47901545.1 23648950.9 35194222.9 24995942.8 18992687.5 56103226 15534213.6 20467778.2 49274549.6 31693603.8 7930183.5 39206582.3 10142247.1 44169239.4 20825940 21037057 22883442.9 15353897.1 25147262.6 17472528.6 15347068 18970580.6 56010629.8 170661651.4 88495527.2 46978738.6 111135067.5 95268543 49719589.8 27374452 21809686.9 30016913.7 50795813.6 20761239.4 10708862.9 46193396.7 29572801.9 47574243.9 40251452.9 23833904.6 24149336.2 8902958.5 61502614.2 31675218.8 17318964.6 37689092.9 45049052.1 9942474.1 28479870.8 29159794.6 104148254.9 36009601.5 45052884 37971448.5 9631112.2 58760886.2 28922990 5761965.3 4251714.5 30967486.9 19460344.2 18538491.9 28092267.1 21479444.2 24975837.4 26521732.5 32302951.3 11001775.9 21306479.2 17331860.1 16091776.7 0 71957785 247089982.7 43699816.9 40841900.6 64846740.6 158681902.1 27414776 54693257.6 47861231.5 38161242.5 0 65170827.3 31097886.8 18461151.7 42514342.3 17073609.7 31772250.1 19781392.7 25030266.8 19012004.4 810669.8 17493263.6 18137262.4 75981.9 39754804.3 13421655.2 135576386.6 126095160.8 19354398.9 33691639.4 51204899.7 29241781.8 3773.7 32984902.5 15389716.2 53593986.8 15873108.9 11461015.2 32130396 16862047.1 19811719.1 26457856.5 16568763.6 20513635.8 4548978.5 34356562 7900534 121689105.5 145450752.8 40748649.3 43209587 149.0234_213.5 C05580;C05616 34-Dihydroxymandelate;34-Dihydroxymandelic acid;Dihydroxymandelic acid;3-O-Methylgallate;3-O-Methylgallic acid M+H-2H2O;M+H-2H2O Multiple InChIKey=RGHMISIYKIHAJW-UHFFFAOYSA-N;NA 149.0234 213.5 4;4 149.0268_82.4 0 0 0 0 0 0 0 3003614.8 4007892.6 1789728.3 6240792.8 0 2981081.2 1389396.6 1603899.7 1271231.5 1229500.8 1322416.3 1882896.7 1266220.7 1051127.7 1875843.4 1347295.4 2801824 1366775.5 0 0 1362278 1741165.6 7355518.4 1323823 1296182.6 2710810.9 1307876.3 2781638 2466257.9 2928469.6 2162177.8 1525144.7 1029553.2 1434962.8 1900513.8 1727556.5 1354855.2 1116318.5 1786520.8 1395341.3 1349133.8 0 0 1530440.5 1623995.8 0 0 505625.8 834814.7 1377178.1 2259334.3 801901.6 946551.9 2232810.8 5852443.2 1366114.7 462111.4 2245004.7 1393012.9 3197043.2 938564.3 2233396.6 2231346.5 5045186.9 2525962.4 1888177.6 4701817.8 0 1272528.8 1315803.7 3563011.5 1602770 2471020.1 2639692.5 1795619.2 2608320.7 822641.5 2771722 4468746.4 2375642.7 1614062.9 1844734.8 838918.5 2027649 1980500.7 198408.2 3637925.5 2081670.1 2457989 1781393.4 753685.7 843408.2 1579635.3 984452.1 0 0 2190743.3 1533823.1 645721.5 1724575.2 1727163.3 2012914.9 2599608.6 3460781.9 1349405.7 4757522.4 1368922.3 6378574.7 3143949.3 3315892.9 2787024.1 2613972.9 2792852.3 1162398.3 3809982.5 3137126.9 0 2146342.4 1530348.8 3747621.4 2361944.1 3244094.5 1121025.6 1098890.1 2786564.6 2529890.9 2148074.7 1300969.1 3110390.8 1156346 0 2455702.5 1283200.4 618137.1 5263430.5 415833 506789.4 1059706.9 3928945.1 1284835.8 0 2177108.6 1523872.1 1190013.4 0 633418.5 2611794.1 1893598.1 1420040.3 645517.2 417116.9 341966.9 2692935.5 2728952.6 1040166.8 1652059.8 1758835.4 4971293.3 2169072 1667049.3 1632767.3 5317468.6 1013973.6 1684052.5 1045251.6 3077850.4 0 0 2168030.6 3625726.7 3328624.6 1712140.5 4109230.5 2729260.4 1312438.3 1301140.2 1931878 473610.1 1732491.6 2145091.8 258518.2 3335775.5 3530913.3 3819472.9 1515957.7 1220415.2 2138570.7 3311100.7 3951247.8 1124307.1 0 817555.9 1152791 0 0 1216287.3 1246341 2288054.3 1166869.4 1593172.3 1195577.7 2360162.9 4141873.4 2079447.6 2583383.8 2259087 3215397.9 1776059.3 2298165.4 2972081.4 3545136.8 2115857.9 3143444.5 1125720.8 3402067 0 778140.7 1887626.2 2189027.7 6028323.2 1029282.1 1769159.2 1788484.8 4396767.9 214579.6 2460631.6 2163346.7 0 2156913.5 1092561.3 1620232.4 4278923.4 1550070.9 1961277.8 4574916.2 796137.6 419084 439111.9 738094 308924 149.0268_82.4 C01180 4-Methylthio-2-oxobutanoic acid;4-Methylthio-2-oxobutanoate;2-Keto-4-methylthiobutyric acid;2-Oxo-4-methylthiobutanoate;2-Oxo-4-methylthiobutanoic acid M+H Unique InChIKey=SXFSQZDSUWACKX-UHFFFAOYSA-N 149.0268 82.4 2 149.0461_47.1 2376066.3 0 3960583.7 2054365.9 4967426 5662127 1843368.3 4666034.9 3026009 7865708.8 1042630.3 2161933.3 4791795.9 2105925.8 4172639.7 1950090.9 1649070.4 3423088.4 10352543.2 3874581.4 4518425.4 3342241 2065197.9 9170048.4 2826535.5 2500714.2 0 6021070 3723836.9 8368619.9 3154491.6 2778236.9 0 2238306.3 2092838.6 4678676 3076480.4 2316854.9 2581994.6 2586389.9 2297483.8 2649086.9 2465627.2 4052460.5 3665138.1 3441799.4 5917078.8 6900643.1 5288079.7 3745454.2 10886606.6 6977828.8 7130565.6 6852749.4 2606648.7 2429808.5 2706325.4 2868332.5 2300038.8 3834681.5 3898586.3 6621762.6 1898384.4 6702521.7 3028776.2 2601695.9 2180759.5 2317558.2 2018891.4 3430698.4 9088146.1 2188688.8 2315259.6 2704658.3 7133173 8155494.3 3000041.4 4973431.3 2420283.7 2452798 2298195.4 3013903.7 3763694 2071208.6 2279579.2 2530640.1 2739758.5 2135330.8 3408981.4 2684719.7 2041848 10968039.3 2945022.9 2696402.8 2074087.5 4919983.1 4010350.1 7058996.9 6926883.2 4406615.5 3967995.7 3052027.1 3113499.2 7442986.2 2571118.1 4134843.3 2697793.3 2280235.9 2333493.5 5788665.8 2761744.9 2788493 2816891.8 3360328.4 0 2014824.7 2606066.3 7016818.7 4035144.3 2389069.5 3337906 13020465.5 5987957.5 4223008 9799468.4 3325272.6 3660402.1 2272807.8 3657160.4 3615024.6 2716848.9 9501158.2 5150913 2922956.5 6410464.5 0 4003229.1 0 3206161.4 2225058.5 2409519.7 3260027.2 2298061 2074554.4 2995879.1 2330785.5 5008700.4 5634474.2 8681300.3 2783402.4 3491786.5 6212194.7 4689067.7 0 1392015.8 0 1495807.8 1181319 1931417.9 1417485.8 1658813.7 2110851.5 7129661.4 3265090.1 0 6789732.7 3021947.9 4894531.2 7241484.9 1410554.7 6077070.7 1769188.2 0 5539661.1 2072600.7 3490605.6 6000352.7 8121459.1 2956622.4 4538689 7857411.7 6941340 0 1458055.7 6242253.6 8874661.5 703081.8 3800221.4 3929881.2 5751508.6 4464859.7 2410236.2 5398021.1 4382276.1 0 9752050 3673404 3526900.4 3618821.4 2851618.9 4292557.7 3672692.2 1862182.9 1090573.2 4306650.4 2528094.1 5397457.2 7676074.5 8564415 7390040.3 2691169.8 1930560.6 4688238.6 4516730.4 3032937.3 2931911.4 6279770.5 1980919 7786496.9 6623259 2371005.2 3839819.7 4411242.3 4828702.4 1390631 5286439.4 6184919.5 6812958.7 2082207.4 4352525.6 2552748.4 2930659 1268514.4 3104591.3 0 1517236.4 1363717.2 2042290.4 10988588 1785653.4 5164583.4 6509634 2205608.4 2985421.6 2683839.5 3044418.5 1986657.9 149.0461_47.1 C00672;C00673;C03861;C11110;C11437;C16637;C17101;C19403 2-Deoxy-D-ribose 1-phosphate;2-Deoxy-alpha-D-ribose 1-phosphate;2-Deoxy-D-ribose 5-phosphate;Dibenzo14dioxin-23-dione;Diphenylenedioxide-23-quinone;Imidacloprid;1-Deoxy-D-xylulose 5-phosphate;5-Deoxyribose-1-phosphate;5-Deoxy-alpha-D-ribose-1-phosphate;35-Dinitroguaiacol;33-Dimethoxybenzidine-44-diisocyanate M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2H Multiple InChIKey=KBDKAJNTYKVSEK-PYHARJCCSA-N;InChIKey=KKZFLSZAWCYPOC-VPENINKCSA-N;NA;InChIKey=YWTYJOPNNQFBPC-UHFFFAOYSA-N;InChIKey=AJPADPZSRRUGHI-RFZPGFLSSA-N;InChIKey=XXQFKXPJJNBLSU-VVLSSCEONA-N;NA;NA 149.0461 47.1 4;4;4;4;4;4;4;4 149.0544_293.5 9072774.9 0 0 9015192.1 8967161.2 9749909.3 9029487.9 11585994.8 9599832.8 14549036.8 12682519.9 15207461.1 14602015.4 14982090 15923754 0 18038116.4 10027042.9 16943329.3 14498604.9 26273131.3 21392159.1 15725255.4 15479134.2 19465555 10497459.9 18806703.5 23938310.1 25933070.3 27501384 14791228.1 16218302.3 20733362.1 29639287.8 24019647.6 18092517 22489044.6 26606387 16470942.1 28191603.8 20864961.1 18990075 22633563.7 26980122.4 20087582.2 15149006.5 21669203.3 24367819.4 16451255.1 26007192.7 27087227.4 0 10423182.6 16006129 12076175.3 15480747.3 21017900.1 14666906.8 14646944.1 232576.8 13214645.1 23077899.8 10598180.3 23896262.5 21599714.1 8112019.5 26301446.3 23216947.4 7938417.7 12654649.2 11192247 20409787.6 17657235 17947164.1 12365370.6 20219808.3 15009527.9 18889777.5 23975449.4 24182951 25217795.6 25924586.7 25194725.5 18417708.3 26379881.1 25669791.7 23589338.9 29640947.6 15134740.9 12397800.4 22608870.5 23035355.4 25717183.4 24612997.5 17057106.6 25590294 21201737.4 23457144 21003865.9 27089390.1 16808055.3 8755296.1 26572703.8 19211656.5 17070201.1 23440591.1 16465130.3 23851715.8 23952614.9 27162533.7 24129524 8058612 20912717.8 24769316.4 20070659.6 25175334.1 25528285.4 27822994.2 22612251 27543708.2 14834431.2 26726664.7 14586962.9 25404648.9 16686531.2 18908007.2 14820973.5 7650819.1 9906053.9 22190483.5 24207765.4 12796772.5 20074314.2 27472687.1 23494188.3 21987644.7 11015286.1 10305775.8 9024341.4 20636433.9 1803371.4 9876716.9 20759230.7 22265163.8 21765092.1 23645242.9 21002156.9 21340835.6 25198509.1 26456692.8 26144926 28321493 24117490.3 25358833.7 15573315 23594895.3 19664234.3 22745620.6 25231656.2 19936685.9 21696122.6 25541993.4 16338719.7 22728281.6 26186555 20379992.9 23611710.6 26681012.3 7706863.4 15736467.8 16915404.9 19210402.4 22132766.3 9954948.1 24598158 20093113.1 663568.3 20646428.5 24494321.9 13264692 14934373 24435577.4 22073647.8 23734193.4 24417702.2 19136235.3 320357.2 26779075.5 15918498.4 12067674.8 12338162.6 16542108.7 19303486.7 28452837 27614312.8 0 17400118 14217918 21270877.9 20896842.8 11467020.9 18451330.2 22357957 9600776.4 14002309.2 22420951.2 0 20801768.9 29013131.4 27499294.5 22845866.7 23276483.5 20657591.2 17291763.2 11643134.3 0 27387709 15124539.9 24984282 25620606.5 12992532.4 22165606.6 1637840.6 25717129.2 27083816.2 21033130.6 24861944.5 28971931.9 27925138.6 26659282.2 28231587.9 15281721.4 16663034.8 17238030.8 11814114.8 24819222.1 25169453 0 28634782.5 22344919.8 22834962.2 23442003.3 23984937.7 10879060.5 19297459.2 18728485.7 9525743.2 149.0544_293.5 C03015;C03124;C20631 O-Carbamoyl-L-serine;beta-L-Aspartylhydroxamate;(2S3S)-3-Hydroxyasparagine M+H;M+H;M+H Multiple NA;InChIKey=ZBYVTTSIVDYQSO-REOHCLBHSA-N;NA 149.0544 293.5 3;3;3 149.0639_71.3 30629336.2 104803791.8 56371257.5 56077758 33722008 1583858.7 7104068 17467006.5 5351193.8 4789840.6 55283912.3 8642507.7 14434580.3 7103478.3 8446714.6 5407207.3 15775768.9 32910756.8 34090097.1 8569604.6 2565442.2 1660959.6 5290869.2 63277742 8998425.4 61303404.5 59113003.8 45143526.1 6185754 64259606.3 18651674.9 23296368.6 39161619.4 9565134.2 4569769.2 42092909.7 29923701.3 2200482.4 5181384.7 16522867.7 0 4184921.7 164061.3 4703944.1 7099805.6 9925535.6 9799979.6 7892155.7 45469664.9 43135704 110742321.3 111864586.4 77866082.3 77295637.4 14805292.5 11961827.4 7003362.9 4692221.3 13192609.2 24102313.2 17004844.1 117405322.4 14325926.2 21258840.3 23534269.1 13870240.4 10589604.9 13837852.3 24086919.2 16485314.3 81168609.8 8683231.1 5582563.4 5795078.6 65200343.9 60216729.7 9713794.8 10637640.9 18419372 12201624.3 32054055.8 14319884 16271614.3 12251056 14375090.7 6309732.5 12560929.4 24064621.5 10754017.2 14037582.6 11714095.6 23131951.2 17193395 9489237 9870641.8 10780434.5 11509023.8 42133020.3 40076140.3 78170872 87545787.9 52651135.6 49807183.7 11105049.8 13252784 19098621.5 18077842.7 13398045.7 14382757.6 22149096.5 14036167.2 20213065.5 12059544.3 12586997.8 49644357.2 5083807.6 21112757.4 40853852.6 13953600.3 10085163.5 10748995.3 45980524.1 14415590.9 45500153.4 10064951.7 17690082.1 10990933.3 12266208.1 32144663.3 14186489.3 8615705.6 34657257.2 11008633.2 14619842 7214379.8 35322539.9 14736304.4 6782512.1 7709910.1 12163301 13003267.8 5329593 14063184.3 9546766.3 13860846.7 21448036.1 76573093.6 80079719.4 156882302.6 101954620 82937967.7 12419868.7 13114844 18984328.1 5862825.5 4940371.8 6019444.8 19555982.2 13908329.2 6947549.7 9542540 9696699.3 29858417.1 7191477.3 19199642.8 6336092.8 6808969.4 4904563.7 19725187.4 9882873 12443543.1 6586237.6 14380488 97553824.9 23888055.2 23564108.9 45856875.8 18191206.7 12805064.8 11016356.1 30354444.5 5956640.1 3460117.8 10563278.4 32006245.3 19370985.2 15926643 15872280.1 27915310.2 10412506.3 8426538.8 28090838.4 19143038 34056504.5 12508215.3 14006571.6 62172706.1 57563250.5 109699472.2 124833083.4 58656105 57304318.8 15859227.4 16181972.2 22058842.6 18167194.6 15271626 13488884.6 12285099.3 53347866.2 15711814.9 8802781.5 19204904.3 6905187.1 33859660.6 23846082.1 7347780.7 24295983.8 4624773.8 14027467.3 11811998 18825655 87792252.9 74727200.9 19524041.1 14496559.9 38201789.1 39292758.9 1133901.4 19428710.3 17167481.6 20029210.6 8496 1402946.6 0 4700996.7 4904857.8 25124984.5 40002337.2 1836945.4 0 655356.8 7922092.5 37963367.9 37713575.4 68731447.3 15454422.9 149.0639_71.3 C12269 N-Methyl-D-aspartic acid;N-Methyl-D-aspartate;NMDA M_[+2] Unique InChIKey=HOKKHZGPKSLGJE-GSVOUGTGSA-N 149.0639 71.3 1 149.0666_71.7 570203.7 1913136.8 0 0 512296.8 0 16627.6 209681.6 2063404.5 326783.9 1206256.1 0 68125.1 17761.4 15485.2 2540755.9 622528 536984.5 652716.4 445881.6 0 0 825177.1 1361588.7 74997.6 0 0 1143216.4 0 1243018.6 273747.1 477252.3 848495.3 444353.7 0 786555.5 532488.8 0 2459894.6 134122 0 447398.6 0 0 25604.7 3356939.1 5336047.5 0 0 0 0 3461834.2 0 0 3005982.4 3758.1 0 0 92051.9 531137.1 295450.1 3893016.6 1221590.4 426890.4 447601.3 214617.4 35611.6 45510.2 657709.6 235498.2 2451553 0 0 0 0 1464425.8 0 3152076.5 278410.5 46295.2 925748.5 123006 175965.5 64732.2 165887.6 0 111365 429594.2 1187323.5 125233.7 0 454099.8 224409.7 1719541.4 3427062.2 858411.7 1236273.7 0 0 2027250.9 2615280.9 0 0 0 137078.7 301203.6 210192.9 130161 140304.3 777681.6 0 348270.7 142129.6 136872.3 1281862.8 0 420590.6 890655.3 943307.5 59010.7 1793993.3 1258851.5 973791.6 0 30403.2 249117.7 0 94450.6 690580.3 258737.1 1613019.3 836101.2 4602484.5 171005.2 631539.5 879852.7 885654 0 2036587.8 127434.2 0 0 93196.6 749363.4 711366.9 515784.9 0 0 4737485.7 0 718258.3 0 0 564969.3 6735177 0 0 443448.2 811727.9 0 426468.4 730830.2 576694.8 0 443338.2 580313.6 374978.6 0 509268.8 401822.3 0 0 488660.6 0 0 445649.1 1208206.1 550641.4 468757.7 0 534544.9 384273.5 2037905.1 0 545080.8 3914460.2 450715.6 774964.8 586269.3 3113962.3 0 590001.3 521299.5 609527.4 443018.7 1069153.6 0 0 0 2448642 0 0 0 67362.2 0 288101.4 3425866.8 162063.8 112194.5 739939.3 2070509.1 1591985.2 190879.3 0 562300.1 289436.3 0 266535.8 0 0 1590513.1 188049.2 0 1190552.9 189690.9 105904.3 3967078.2 578493 0 0 85652.7 321031.3 0 0 0 0 2927495.3 263870.4 606152 0 0 0 2896487.8 640649.8 0 1170969.1 18019.6 149.0666_71.7 C02892;C10689 Thiamine acetic acid;Thiamin acetic acid;Graveoline M+H+NH4;M+H+NH4 Multiple NA;InChIKey=COBBNRKBTCBWQP-UHFFFAOYSA-N 149.0666 71.7 4;4 149.0768_78.2 2098879 850760.7 0 0 1860309.6 2188280.8 2230937.5 1989155.9 2297252 1914766.2 961475.8 1914439.8 1131250.3 1576079.2 1784465.7 1557564.2 2100572 1942737.3 1845825 2541201.3 2210493.3 2975577.3 1965691.1 1708695.5 2301884.9 968432.7 0 1923646.9 3391149.1 1284054.1 2222434.4 2015859.6 1588051.4 1518242.5 1996427.3 1561468.5 1392636.3 2332280.8 2480294.4 1480131.8 1575225 2185573.1 1670012.7 2080665.8 2199062.5 2572003.8 2194835.9 1949683.1 0 0 933573.9 0 0 0 1739689.2 1836377.9 2034587.3 2124373.9 1671087.8 2134822.7 2473820 1596481 2194333.7 1773979.9 3003387.6 2157193.8 2652078.3 1912879.4 2173654 2547667 1151186.2 2065186.1 1804990 2954415.7 0 1134907.2 1681128.7 2217975.2 2089553.9 2324525 1679820.3 2583051.1 3431103.7 1270626.2 1867050.9 2442255.1 1749781 1986781.9 2256797.9 1381418.8 2167627.3 1277990.5 1749377.2 2330630.8 1144794.9 1875630.7 2125418.5 0 915873.1 0 771242.5 0 0 2259433 2215555.4 1671755.9 2252351.6 2116949.6 2102324.4 2454900.4 2556772.1 2144221 2467819.4 2544436.8 2050535.7 1670820.6 1535051.2 1171811 1523162.6 1918880.5 1923276.4 1704950.4 1746830.9 0 1576408.2 1712599.4 3906591.3 1550946.1 1227636.5 2007826.2 1649260.6 1465252.3 2563708.3 1938233.5 1492141 1488521.4 1464403.2 0 1968176 1874851.9 2031361.8 2037537 2045820.6 1659029.9 2027105.8 2656195.5 0 0 1611498.5 1043960.1 1419741.6 0 1904023.1 1120768.5 1994578.1 1000821.7 1734756.8 1324558.2 1171150.6 2133628.8 2007890.7 2236933.4 1185254 1466393.5 1369356.3 3051879.8 1874276.8 1742876.2 1996490.3 2487246.3 1512049.2 2111172.3 1800552 0 0 1517069.5 1851295.4 3054174.9 2218242.8 2894104.7 2021579.4 2252223.7 1559200.7 1718678.3 2119506.7 1626180.4 2395520.8 1868436.3 2213444.1 1906315.2 2049267.3 2101389.3 1633298.7 2396374.2 2280178.1 2543549.6 1543813.6 0 816401.8 1047343.6 1010002.5 1197635.6 2373612.1 1745802.4 2177733.3 2194750.4 2501405.5 2473326.4 2478103.5 1430754.7 2368907.5 2462936.1 2306412.6 2441209 2029186.6 2509920.5 2817380 2206049.6 1853981.2 2474174.5 2501903.7 2733909.7 0 1228804.3 1885285.3 2351818.7 1805885.3 1897344.5 1533162.2 2086650.5 2074382.7 1939996.4 1735015 1174032.4 0 1995441.1 1930827.2 2199131.2 1351229.2 2221482.6 1739604.5 2177574.2 1827329.8 932711.6 890311.5 809049.9 1498963.1 149.0768_78.2 C00303 Glutamine;2-Aminoglutaramic acid M_[+3] Unique NA 149.0768 78.2 1 149.0807_78.2 44923565.7 19773808 21100364.1 20984515 38996788.2 41887238.9 44381366.6 38848507.5 46522845 42141418 24680570.6 43239528.6 28723194.1 31957615.5 39053646.8 33637679.7 38200166 39957560 35840840.3 46278250.4 46840561.9 53408844.7 40354608.5 31106251.8 50011999.1 21004367.7 21697017.3 35864015.3 67279622 26780615.7 41024521.6 42950568.6 31212592.1 35527005.3 38754135.1 31312601.8 28809016.7 47081292.7 44934549.4 31404741.5 27810511.8 44267350.6 36995502 43588431.9 43292535.2 49980292.9 44535101 43038236.5 20049936 17434261.1 18300017.6 23893766.6 27959789.5 30528300.9 35630475.2 34474794.4 37933187.5 39738208.3 35883617.2 44864693.4 55289567.5 29750781.8 43837953.3 35968115.8 59972877.8 48832394.9 52453947.4 38032029 40799337.1 51475620.5 22056639.4 38805940.4 40498347.6 56392498.2 24934464 26122642.7 35131155.4 49312859.2 43691668.1 47751730.8 34502171.8 55362038.9 60479737.3 28567082 35148240.3 47490731.1 35235333.2 38143613.1 44461982.9 30492719.6 41273420.3 25003283.3 35079351.5 47304382.7 30014735.8 41147174.7 42698162.9 18325899.6 19102303.2 18991046.4 18343980 18375941.5 17777378.4 47286728.4 47241096.2 37222687.7 43053833.6 38201155.4 41761902.5 59602637.1 52231919.2 41159837.6 57283602.5 52249779.3 40787227.3 37180494.7 30224264.9 21177649.2 35230512 38233736.6 39206879.2 35012926.5 37971156.3 17411190.2 35689420.9 33662157.1 52864909.9 36504301 23801528.8 40799037.5 32767926.2 30002607.1 45056576.6 39868089.8 30681918.7 27326293.2 32603939.5 22252208.7 43285001 38310694.5 40190980.9 38775892.2 43768749 33605062.3 45644179.5 59409040.7 34318400.1 30796192.9 32405689.1 22479881.2 32228188.5 9095195.3 40948261 21564776.2 38729206 22719336.1 34929997.8 26682685.5 23831728.2 44225733.3 41391023.1 45363346.6 23400882.6 30474598.2 28994470.3 58248689 37562788.3 35327283.5 36568850.2 47284699.7 34021600.6 41870657.4 39051124.7 31471912.2 13662043.6 30418787.8 32629542.7 56531967 45716364.1 61185304.9 40577150 43757040.1 33634301.2 37656864.7 41341489.4 33178514 43210131.1 36947443 48223784.5 34042938.4 41547827.4 34646526.3 41194891.6 44990696.2 44923488 51270039.5 30811160.2 27936226.2 21466693 20976740.9 23084618 20850637.1 46341639.6 31801035.6 47161762.2 47590959.3 51293215.9 51748924.2 52615887.9 25240848.8 48213279.4 47988753.4 50804028.3 51927281.4 43328866.2 50409568.5 52867624 39404924.1 35355834.3 46050391.1 43892837.1 53693425.8 25208848.8 24436942.3 35672055.6 46215246.9 34787559.3 38523801.5 29240170 41915853.1 39805057.3 37976755.9 32977473.6 24486391 40204957.1 35540248.7 36549145.8 43039456.2 23638652.5 39214364.5 34310639.5 38781300.2 32854809.4 18037738.2 17200243.5 17365955.1 28749795.4 149.0807_78.2 C00303 Glutamine;2-Aminoglutaramic acid M_[+3] Unique NA 149.0807 78.2 1 149.0832_78.3 7813543.8 3837742.1 3190285.3 3148144.1 6467849.2 7169982.8 7726195 6547182.8 7631279.6 6941155.1 4262145.5 7113370.4 4685500.2 5726844.8 6722095.2 5970854.7 6793811.8 6719720.9 6114027.2 7762108.4 7766441.6 8992898.8 6931720.3 4930507.3 8279108.5 3607120 0 6304858.8 12347687.7 4178485.1 7031599.1 7144650.5 4843869.6 6078358.7 7104747.2 5153106.4 4908497.5 8292189 7774240.8 5244014.2 4475351.9 7178116.7 6223386.3 7315132.7 7139181 8006437.1 7272588.1 7315667.4 0 3054822.3 3052612.2 4161112.9 4970977.1 5106148.8 5821390.5 5960818.5 6200585.9 7020939 6201485.1 7718396.7 9449330.6 5039651.6 7533142.4 6319033.3 10799170.4 8237880.6 8942963.6 6448562.6 6972370.7 8807830.7 3812392.3 6554944.8 7065655.9 10029799.7 0 4493671.9 5972892.8 8526181.7 7720046.3 8384146.5 5713455.7 9172088.4 10028725.2 4763091 5704850.4 8048766.6 6004137.7 6607770.4 7451680.6 5130088.6 6972648.9 3993918 5770146.7 7580137.1 5044329.7 7088497.2 7090777.2 3211685.3 3000829.5 3463484.9 2960424.2 4136570.8 0 7759280.1 7936897.2 5935358.1 7024457.9 6235545 7184734.8 9304898.3 8533922.5 6514038.3 9437475.5 8939157.8 6426647.3 6034339.8 5280014 3476725.7 5884374.2 6591486.6 6592251.6 5924786.7 6278309 3528740.8 5816299 5530898.5 12978528.7 6319926.8 4032019.6 6697297.2 5332676.3 5059172 7977304.5 6544399 5005345.7 4756037.9 5481968.5 0 7031763.4 6167034.5 6512985.1 6618906.2 7763307.9 5279100.3 7186134.1 9780173.2 5235651 0 5402280.2 1968666.1 6246182.8 0 6343338.1 3240712.8 6599972.7 3426318.9 5729637.4 4308173.5 3669802.6 7903470.1 7255155.1 7410294.4 3721829.3 4825138.8 5021799.1 10003424 6200700.3 6063313.6 5912740.4 8225615.3 5715856.5 6733043.3 6598749.2 6687220 0 4888855.2 5564635.4 9808170.7 7785206.4 10449457.7 6971233.7 6967784.3 5649556.7 6171868.2 6876591 5347383.5 7314358.5 6180482.8 8291877.3 5651497.5 7122906.3 5814593.2 7134948 7656143.1 7770194.3 8643276.1 3970892 0 3096488.9 3585707.7 0 3819287.5 7866521.6 5285258.1 7673302.1 8190112.1 8965919.6 8482143.7 9046569.1 4239203 8419180.4 7907016.7 8601830.2 8991196.1 7304529.7 8711989 8847154.7 6663815.8 5532798.1 7685754.8 7695860.5 9328233.1 0 4009353.5 6104563.4 7731411.7 5927275.8 6231819.8 5111937.6 7140163.6 6755076.5 6195743.6 5694684 4152920.5 0 6065739.5 6532952.2 7027525.9 4109383 6785827 5598965.9 6523817.7 5583666.7 2950334.6 2691486.9 2609023.6 4902363.5 149.0832_78.3 C00303 Glutamine;2-Aminoglutaramic acid M_[+3] Unique NA 149.0832 78.3 1 149.0962_20.9 366854.7 0 335528.2 430813.9 529124.1 554820.8 754832.9 403657.6 913043.4 528026.7 5281748.4 632460.8 385670.7 409089.4 379624.6 916646.2 396333.3 350595 2569060 441712.7 804374.5 387317.9 363251 1725662.1 387317 415889.1 0 2561946.6 504273.5 5397661.5 738965.7 750300.9 3859157.6 423504.4 374200.4 3042570 2842170.2 366296.4 709628.7 388203.5 414447.4 711932.7 404746.4 419405.2 620898 607412.4 425115.9 390599.5 397871.9 0 825943.1 479624.2 497472.1 0 562251 496583.6 510954.5 516810.2 189947.4 1061758.4 815070.5 3751955 262207.5 396750.4 286214.3 450645.5 1380710.6 1921395.6 454470.2 892978 3277873.9 515007.6 662147.6 695049.6 0 442138.2 184685.1 590954.4 781227 558036.7 446924.2 518820.4 334191.5 599991.4 1243664.5 1563156.2 850377.3 325774.3 953865.4 2243923 634385 4401926 533125.4 682608.1 499364.1 444925.9 465681.2 0 0 0 225006.4 0 0 402537.2 1212190.1 328522.2 322568 223444.6 1740305.3 228367.2 366483 298935.8 865278.2 698026.3 4746737.5 696487.7 4076376.1 3259166.8 164986.4 989305.3 159210.1 4161117.9 697056.1 0 273230.4 193836.6 314837.9 112527.2 2903115.8 177911.6 237950.3 1810321.7 1550297.1 217394.9 235001.7 1468162.6 137972.1 199614.7 1340355.1 768568.8 474489 655825.5 285035.9 234538.1 348881 410736.8 0 0 1769961.5 1914941.8 0 16725.9 1912573.1 2598606 651822.7 683066.3 2240826.2 453279.7 105969.3 12158.5 414026.8 427741.5 925306.6 1504840.4 3886945.4 64913.8 543833.4 153824.7 4364616.1 3176971.2 140043.3 268425.9 224908.4 0 149073.9 4430236 2782308.4 407482.7 221798.6 333556.9 2316747.3 84257.2 508078.7 174733.4 212277.9 234068.2 158109.1 1408034.6 86642 974829.1 556026.6 233499 900051.8 359139.2 769638.7 408837.8 92291.2 0 1546394.6 678913.8 0 222510.2 459172.1 491421.6 299677.4 445800.1 1893746.3 480816.6 237618.6 3909017.2 583088.3 624715.8 1045662 753367.8 1990614.2 527463.3 503328.1 508094.5 411252 320037.7 460746.4 379239.5 0 0 2773047.6 356064.4 4706450.7 1017759.4 418752.1 285377.5 632885.5 1334458.8 291029.2 289545.3 467953 753106.5 787271.3 382613.6 5585975.1 325166.8 239922.7 977790 284835 302998.5 314875 2111843.8 632508.3 149.0962_20.9 C06577;C10428;C10452;C14309;C17965 4-Isopropylbenzaldehyde;p-Cumic aldehyde;Cuminaldehyde;Anethole;t-Anethole;trans-Anethole;Estragole;1-Methoxy-4-(2-propenyl)benzene;Methylchavicol;5678-Tetrahydro-2-naphthol;trans-Lachnophyllol M+H;M+H;M+H;M+H;M+H Multiple InChIKey=WTWBUQJHJGUZCY-UHFFFAOYSA-N;NA;InChIKey=ZFMSMUAANRJZFM-UHFFFAOYSA-N;NA;NA 149.0962 20.9 3;3;3;3;3 149.1069_85.7 10405204.3 2006036.5 2919928.8 2760738.1 5882378.9 2468241 2476573.8 2142900.4 2257035.8 2329268.1 2304322.2 2338313.8 3038446 2383519.5 2583067.6 2287952.5 2644935.5 2308638.5 1982578.7 2910930.9 2431886.1 2543537.1 2707783.8 2676546 2641576.7 2172729.4 0 2777757.6 3536885.3 3027248.9 2536093.4 2785904.8 1957295.2 2432574 2566477.5 2140786.5 2092783.6 2607269.2 1980996.5 2609159.5 3616199.5 2037378.4 2539609.2 5516679.3 4920742.2 5246356.2 6376328.3 5571843.9 1879854.5 0 6312596.5 4802568.2 4868031.7 4327299 2260078.5 2742692.5 2219062.7 2632984 4507260.5 3597974.8 3320069.7 3702743.2 5410990.1 2892226.4 4112763 4457424.8 3383304 3940487.7 6068539.7 5309028.3 1907024.9 2068415.9 3318907.4 4497354.2 0 3646620.9 3684652 5675895.8 3532267.9 4289428.6 3771698 7945786.7 7685948.1 3074980.8 2728092.4 2686720.5 1996657.5 3195614.5 2667390.3 1236652 2465819.8 1781390.6 1203039.6 2035046.2 3060605.3 2531006.8 2510796.1 871841.8 905178.8 2488078.8 3123517.1 0 0 2369835.9 3893092 3204088.7 3637552.4 3154496.8 3420465.5 3906196.2 3906934.1 3753238.8 3260488 3334964.1 3572233.8 2960266.4 2577427.5 2384499 2344397.2 2490833.4 2544269.1 2638914.9 2383485.9 2153216.3 2744938.1 2803189.1 3254955.9 2800908.8 2350322.6 2816734.9 2543979.6 2433250.8 2806811.8 2732079.9 2745167.1 1844689.6 2160554.4 13501576.7 2246131.5 4797243.3 2917565 2215795.7 3386798.8 2718556 2691738.1 3145463.5 3160354.7 3287300.5 5127784.2 4087130.3 5502148.4 0 920814.4 837938.4 4293853.3 0 1915906 2128840.6 2525136.4 4594084.6 2884321.3 3570479.8 2514082.6 1774275.3 1240380.6 4163774.6 3070973.8 3387471.6 817343.4 3641393 4017767.4 3029847.9 2542095.7 6944889.6 0 3054124.7 4661705.9 3745809.1 2659712.4 5973996.7 4576521.9 3255299.3 2025594.4 3874809 3890966.6 3532548.5 3382409.8 2622311 6028228.5 4109571.5 3144325.3 4482900.1 4029493.4 3024681.2 1959137.3 3178588.8 2845591.5 1885411.1 2926567.2 3088043.1 1646100.2 1302448.6 3697725.3 2716304.9 4531495.6 4072696.7 4419603.9 4637520.7 4187681.1 4382329.7 4813716.9 4011242.3 3504977.2 5253363.9 4815402.9 5460180.6 3814978 3921206.8 3318464.1 3333811.4 4547316.1 3863073.1 3777048 2030030.2 5531880 4044495.8 3247195.3 3739091.5 3106701.8 3730648.1 2334379.9 2226479.2 1991077.5 2429542 6598314.5 2411936.7 1748304.2 2465461.9 1647910.7 2143998.4 1767190.9 990695.9 2088152.5 297623.2 248516.4 1209936.8 1876093.1 149.1069_85.7 C06524;C11360 Nornicotine;()-Nornicotine M+H;M+H Multiple InChIKey=MYKUKUCHPMASKF-UHFFFAOYSA-N;NA 149.1069 85.7 3;3 149.1133_86.7 164214312.3 55330848.7 63916950.6 58530897.5 108440853.3 53682594.3 55719213.9 49708680.8 55695157.2 52242375.7 53013450.9 52634753.2 65105133.7 55154746.5 53999555.7 47095639.2 54123098.8 52629842.3 48464611.9 62337592.5 56963762.3 55808604.3 58379006.4 58641149.7 58852811.1 45103703.6 45709759 56947936.9 81132656.8 57290204.6 56480208.1 60116962 46615067.4 52981023.3 60430574.9 47591709 48462244.9 53763444.6 49566903.4 52561527.6 71717528.5 45417029.4 56335507.9 107274181.6 98758458.1 111450157.8 123475107.3 111823102.3 40955319.2 42642336.1 116661666.1 101630171 97892485.5 98797237.6 51822916.2 59047616.9 54084452.4 58331768.5 83245568.1 87010149.7 78791046.5 79139469.9 98125704.6 67997889.6 79085334.8 94851650.2 66508094.3 81765014 127274227.5 93209397.8 52668002.6 62411345.2 63532833.4 84158412.8 81475265.4 80911503.4 73778267.9 111166673.8 65765290.4 97338697.7 71915206.9 119828722.9 128065353.2 57525628.2 49244584.1 57590952.4 43428657.3 57991210.2 57882677.3 40449932.9 48826323.7 38072491.7 33907986.3 43587089.4 61067281.1 56039107.8 59275232.8 29301058.8 23829331.8 61670347.7 68277098.9 45856542.1 41337320.9 50584099.9 81110562.9 67567645.5 76258292.2 64885256.8 71552910.2 86057704.5 83868631.9 79360400.6 73879680.2 72604222.4 78035656.8 65308704 55626792.2 45648572.2 50296697 53082916.1 50183920.3 56016174.4 49898104.4 42931670.4 57701162.8 61832912.1 93594016.9 55487347.3 45196675.2 59899895 51149642.1 48434928.1 60568336.8 57972585.7 55234045.3 36135072.6 42621330.1 200164639 44318772.8 101101099.5 64918858.4 46964662.3 70074754.6 55225812.4 59777966.8 68554249.2 69239876.1 62419199.6 122947662.4 87936879.4 113236734.3 6533143.8 28664463.4 29721646.9 81999360.5 13699546 42540384.8 46093316 50299694.4 80089678.4 56256685.9 75362005.9 58279780.7 44561666.2 32505481.8 83942729.4 68480324.5 61633069.5 35461733.5 75849007 71255992 61530265.6 58697905.4 93925380 13778155.5 64879154.1 89262044.7 77252023.1 58634911.9 125094528.1 89493465.2 68870196.5 54605525.7 76430313.1 80393954.5 75890096.6 73249903.2 62289520.8 116096686.6 77166238.5 64460133.3 81789737.1 77874643.2 62290983 50439035.6 62585083 63281523.7 52669417.7 67403500.1 72796986.3 35108189.2 35983448.7 72244385.4 53586193.2 80175631.1 75866028.2 85935427 86819655.2 83214702.3 92148228.1 90009856.8 75978904.9 78687088.1 98923540.9 88255672.7 94203536.2 75921494.3 71417595.3 60666418.8 73780989.7 83921226.6 84741839.6 64182020.4 59919038.9 98229451.2 77041965.5 73179653 76396133.6 57691582.7 75630792.2 48791361.5 45242420.8 43686110.1 45923192.8 137789960.2 47568249.2 46686046.9 62917768.1 40201723.9 56129624 49640594.2 33452074.4 53811861.9 18197172.6 15792243.5 31330525.1 49278301.6 149.1133_86.7 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_[+3];M_[+3];M_[+3];M_[+3];M_[+3];M_[+3];M_[+3] Multiple InChIKey=KDXKERNSBIXSRK-YFKPBYRVSA-N;InChIKey=KDXKERNSBIXSRK-RXMQYKEDSA-N;InChIKey=QKEWQOJCHPFEAF-YFKPBYRVSA-N;InChIKey=NGDLSXMSQYUVSJ-WHFBIAKZSA-N;NA;NA;NA 149.1133 86.7 2;2;2;2;2;2;2 149.1173_214.6 2969338.6 2540291.2 1856299.4 2021858.1 2268587.6 2923527.9 1714135.4 1200232.7 1887177.6 2042916.6 2516033.4 3937403.1 1517278.2 1609341.1 1375758.5 2254995 3077414.4 2230098.3 2101463 4218590.4 2567821.7 3195949.9 3007173.6 3177607 5956728.8 1918732.7 883454 1417078.7 2128648.2 2658319.6 2095604.4 3333994.6 2748372.7 2912187.7 3354252.5 1658150.8 875165.6 2332097 4284615.4 2313514.6 2475835.8 2844681 2253498.7 1388560.9 2647708.2 2292428.3 1033205.3 2284784.6 3110882.7 1342635.5 1926263.4 2205384.7 3830319.9 5524309.7 4112500.2 2241129.6 2535105.7 1978829.3 2549999.8 1366125.8 3095190.4 3529227.4 1120683.2 1348757.9 2457863.7 1576822.9 2945147.1 1810068 2464214.7 2317599.3 2307162.9 2783381.5 3072724.4 2238385.7 3064831.7 3407489.9 1645299.7 1644652.3 2097141.6 2137824.4 2676540.1 2507937.2 1116983.5 1477300.6 2298776.7 3092311.6 4373970.5 1735947.5 1425334.5 1968862.5 2053284.5 1654941.8 2348009 2775110.5 892302.1 1291279.6 1599514.7 1962668 3366534.7 1082253 2933657.7 1368705.6 2636913.8 1683559.4 2092192.9 1696638.4 1669445.1 1593426.1 1899300.6 2547979 1415130.8 1915234.6 2155823.4 2743542.5 2827679.8 1161212 1567143.4 3489356.9 1646667.2 816226.7 5536207.8 3810885.6 1832351 1561401.6 1334007.5 1876906.9 2199631.8 3607303.4 2845051.7 2444974.9 3440696.7 2149360.8 2938089.3 1183953.6 2951345.3 1572079.3 2760146.6 2477499.3 2356421.8 1948254.4 1393729.9 1434525.5 1249460.3 2871579.2 4393079.2 2504202.5 1834639.2 3904290.8 3107671.4 1309159.1 2127273.6 2178350.2 1660369.6 1647392.7 1780587.2 3238575.4 2633552.1 2604071.9 5351982.7 4229838.8 1549579 1920478.4 2214719.1 3507380.8 2871100.1 980074 923937.2 1194668 2565139.5 3418230.1 1611799.9 2484580.7 1281936.3 2045767 2888201.3 2182646.3 2250117.3 1459891.6 3089502.6 3323700.2 2638702.8 2926028.3 3135778.6 2657123.6 2323071.5 2249854.9 1829860.6 2588713.9 3390212.6 1339149.1 1445934.6 2255025.2 1040588.4 1979632 2176229.1 792651.1 2002551.3 2640842.2 3573791.8 3104209.1 2223411.5 2466704.5 1739117.1 2188004.8 1177144.7 1868418.6 3777710.6 1622216.6 1789485.6 3671239.2 2643032.3 2576724.7 4206053.1 2340934.9 3093398.4 1415963.9 1453989.4 3620104.8 1299860.2 1596088 2253908.2 1786558.6 2894042.6 2616881.3 1552483.4 2855021.4 2118870.5 1363165.1 990812.2 2259231.6 1793222.8 2942784.7 3392887.6 1751364.5 961868 2508654.8 2259637.7 1445860.3 2454219.1 1669445.1 853317.8 1982399.8 3175345.4 3645167.1 2731759.8 5546482.6 2946438.1 149.1173_214.6 - - - - - 149.1173 214.6 4 149.1173_284.2 1686569.9 2206132.6 1807685.8 1518846.3 1354119.1 1911079.4 4590197.3 4206827.4 2335903.9 3234655.2 2895444.3 3766093.4 3608178.4 1807972.7 989951.7 2655446.9 3824751.9 2771530.3 1796286.1 3219298 951635.3 3018701.3 2502171.2 1583016.5 2771429.9 733677.4 994659 2811702.7 2450033.4 1615626 724432.3 1961707.3 1973504.8 1507638.8 2386773 799398.1 1851977.8 2500488.7 919782.8 3862682.8 2042821.2 1397337.1 669516.4 1859666 2125362.7 1000964.8 440950.7 2636275.4 1605983.4 1577841.4 1841447.3 2360867.4 1177575.3 4599017.6 2833387.9 1312294.3 1106320.4 3338004.1 2162498.5 2452191.1 2005582.3 1561889.4 2163023 2340157.7 1212118.9 3047204 2018728.6 1916818.4 2999045.9 2152987.6 1264072.7 1415936.1 1071567.5 3182658.2 1853127.1 3770047.2 2089994.6 1995245.7 1947242.9 1901404.8 776166.5 3696685.1 3534978.1 2067153.8 903272.4 2099934.3 594659.1 1844982.2 514250.2 1080599.6 3130835.4 2345438.7 1227740.1 2718273.8 1056770.6 483486.9 3021863.5 1211175.8 1551122.8 3990275.3 3344923.5 751212.4 421507 2619813.7 1916848.1 2441672.8 1666535.3 3413356.4 3936130.9 2170931.6 3237743.4 2374065.3 2046685.1 4205529.4 1528410.5 1876947.7 1625260.8 1981083.4 2646016.9 3376658.5 1753657.5 2552476.7 1548407.7 2683189.9 3083460.9 1472878.5 2875229.6 2113713.3 1540717.9 2147204.5 906774.9 4180494.1 2372443.4 1593380.4 2325728.7 338836.4 2229328.6 1559172.1 941776 464445.5 1694190.8 59483.3 1260347.8 939946.1 1741193.5 1700236.8 2187198.3 1680551.7 2219945 1553520.8 2687063.8 2114955.1 1291035.8 1371212.9 2079833.8 1254437.2 1699757.7 427453.6 1652441.7 1206325.3 2741530.2 3297633.4 2691681.6 810567.1 2731210.8 1712489.5 2415338 2138486.1 1816959.5 3903183.6 1190725.1 1055655 2081604.5 1340758.9 2605762.8 3190488.9 3615344.7 2062547.7 1805560.3 2062888.4 517231.1 3404888.9 2358328.4 2538336.8 1742779.9 592422.6 1058650.3 1583500.7 451768.3 2400292.9 1382020.7 434698.9 2390627 2656043 4275018.1 2369766.5 2757302.2 1425783.1 3755725.8 1081456.2 2906297.5 2104181.9 1598279.1 2254512.7 2292298 1124910.2 2232410.7 2824492 1519106 1486130 4000609 4776312.1 3072847.6 2401700.7 1979279.7 1518510 1828213.8 1161792.7 2442844.4 510969.3 4153311.8 3110048.8 1045252.1 2917228.2 2058850.4 2147394.7 2838654.2 3605310.5 2707642.7 2025617.4 2478147.9 2881376.3 397360.3 1969812.6 1786215.9 1546925.7 1299961.3 1819792 1487692 790794.4 2145701.7 1469606.7 2058229.7 921870.8 3136097.8 525431.1 322336.2 149.1173_284.2 - - - - - 149.1173 284.2 4 149.1183_86.3 1689546.6 4617558 1134958.9 1714862.9 3543431.7 3490734.3 4923453 3736338.6 4713077 3026878 4831775.5 2773109.1 2467125.1 4756317.9 4867934.4 3332194.4 3745697.4 4545669.7 3288358.8 5438649.5 3744040.2 4169334.3 4154430.5 2876855.2 3931066.9 3153985.5 3431971.2 3423208.4 7460845.4 5428604 3076155.1 4762458.2 3017512.8 2276497.3 7018459.2 2479106.9 1972019 3067220 5540391.6 2258478.5 1733531.3 2871631.6 3808550.6 3717275.4 2633651 5322671.8 4064165.1 4476081.9 2082566.1 1119091.3 5155022.3 6708278.7 5115452.5 4650684.6 2424876.3 2994259.5 2873352.1 3277102.2 2767617.9 3319581.5 4897479 6195433.9 5085415.1 3239445.4 5696332.2 5154456.5 7303966.1 3277170.1 3880779.8 5156398.8 4168698.5 3285543.8 3940409.4 5008220 3466760.6 3730473.2 2364512.9 5034905.9 2792417.9 4272626.6 2218543.9 5464246.9 6044528.4 3663661 2587182 6809694.5 2768570.4 2844051.9 3387998.7 1927538.2 3405040.7 859817.6 2215899.4 3361561.9 4162149.9 2548077.5 3725520 1682989.6 1678103.7 5113357.2 4874464.6 2867388.4 2800041.8 4209480.8 3497660.3 2676406.6 4800059.1 3236498.6 3402784.2 6972132.2 5124388.1 3554665 5395936.4 3328667.2 5993217.1 1392105.5 2819826.5 2630938.7 3175899.8 2833995.8 2311426.7 4222481 2825531.7 3154397.2 4098374 3775563.4 4480350.3 2981656.8 3243650.3 4801690.5 2775752 2801004.3 3641379 3183321.7 2665845.5 2734985.3 4155416.2 8018930.2 3695338.2 2401930 3557428.9 2296000.7 2962255.8 2392442 3713607.5 6971221.4 3895482 4566203.9 8737578.8 4302041.6 3638923.7 1423748.6 2182953.3 2046476.7 4306624.3 1935127.4 1360728.3 2367102.1 1672301.1 3336778.1 4231185.2 4717414.7 1730066.5 2250677.5 3304272.7 5280356.8 3781665.8 4255268.3 4470835.6 2970937 3475570.6 2959783.2 3797948.9 5396357.9 2079800.4 2559041.4 3498306.8 6910549.2 4499089.5 7727454.2 5285641.7 3118049.5 3673034.9 3445116.3 4996055.1 3808343.4 3378552.2 2334667.4 4634880.9 3190456.2 3594919 3987285.6 3049496.5 6929161.4 4070486.8 5362347 2448043 2102132.1 4881536 4798927.9 1904434.2 2149281.7 4174530.4 4109924.3 6596011.4 4076058.2 5676451.8 6424444.4 4134823.7 1933222.3 3760210.4 3694689.7 4092535.7 6416653.1 4633290.6 4470505.1 4457857 4484415 3145271.7 6392133.9 5404410.6 6415231.6 3082119.4 2871351.7 4325875.3 4834266.3 4778102.2 3812787.2 2693324.7 4060132 4101602.4 3343787.6 2931472.2 2177795.4 6105273.3 2289706.6 2448214.2 4212061 1778478.6 3502319.2 2620549.2 3875777.5 3110096.9 1139317.1 1285166.8 2269250.4 1228035 149.1183_86.3 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_[+3];M_[+3];M_[+3];M_[+3];M_[+3];M_[+3];M_[+3] Multiple InChIKey=KDXKERNSBIXSRK-YFKPBYRVSA-N;InChIKey=KDXKERNSBIXSRK-RXMQYKEDSA-N;InChIKey=QKEWQOJCHPFEAF-YFKPBYRVSA-N;InChIKey=NGDLSXMSQYUVSJ-WHFBIAKZSA-N;NA;NA;NA 149.1183 86.3 2;2;2;2;2;2;2 149.1286_159.1 6393327.1 8253269.5 5375569.9 9117999 4751476.9 7617923.4 3881837.7 3063417.3 5282220.9 10217659.8 8849175.6 7706767.7 4791527.2 7095351.9 5607823.8 6157715.5 764071.6 5494094.7 3047473.6 6572045.9 2760157.7 9552267 1055298.2 5862643.6 3515311.9 6002227 6389798.2 6408188.5 7446929.2 6313580.4 5561665.7 6553334.4 4751231.3 7972966 7152401.3 4928587.4 742077.9 1206676.4 5941181.7 1732475.3 4513662.3 4841551.2 4270928.2 8777207.4 6276974.1 5465416.9 5601014.6 5740388.6 6385223.1 8419531.9 6787858.2 3314491.9 4078903.2 3727230.8 5394524.9 8262213.5 3409234 7559631.2 6332893.3 6716357.5 4358119.8 8175713.2 3456367.2 3248381.3 3843508.4 4643583.9 8374944.8 5115780.7 8309858.8 4748032 8106039 8957601.6 4504063.8 9101128 7534238.5 4357473.1 6899129.6 7034917.5 4613149.3 3199919.6 4057013.6 8406559.8 3872782 0 5905456.2 7610630.5 2011669.5 6564712.5 4125721.9 5461106.4 4518100.9 4045590.3 7945076.6 1613867.9 8731173.2 6182234.7 6453870.7 8428290.6 7882597.3 0 7156189.8 1840758 0 6520373.8 5547931.9 4212204 7243593.4 173499.3 4243316.2 6782066.6 7397132.8 10738522.1 3604689.9 2535534.5 6541405.7 2898178.8 9618161.4 5542488.8 3406540.1 4599334.9 7592502.3 5240740.8 5889416.7 6146884.7 7500986.1 7255050.2 6125657.3 3389566.9 4043381.1 9519658.9 8529583.1 4333890.3 6639417.6 9372049.7 7172001.5 7579897.2 8100282.8 5376156.8 3306013.2 3819282.1 5364247.7 8194031.9 4436021.3 2600577.7 5286354.6 5897503.9 5219827.1 0 3995155 5126470.8 4266898 8650121.8 6436433.6 6719632 5992380.2 6938328.3 5804326.8 4350622.2 5857746.8 8501916.8 5123225.9 4876659.8 2307319.9 458114.8 6950574.5 5936356.3 4871953.9 7573393.2 8127451.1 4288570.7 9241626.8 2412002.9 1696076.8 7839287.3 8297696.5 3985406.1 485805.9 5891335 5744745.1 6289401.6 8287023.4 5115798.9 4279087.7 4132844.4 8068744 6758538.4 8795046 2665113.8 5189849.6 7457492.4 6090558.6 2106992.4 3413218.2 3684239.1 6968686.4 8145101.6 4862358.1 7105849.7 0 5490034.3 9455550.1 3355877.5 3797022.3 5454687.4 5181640.1 5368698.6 6124300.4 8955943.2 10140473.4 3510550.6 5288885.4 3113954.3 7862622 10324027.7 6401393.1 3301457.6 8757759.8 6401614.8 4070745.9 6012427.4 5338196.7 5668492.5 10479647.4 6216914.2 2966928 7183311.1 6384649.7 4939497.6 3230562.2 6228956.1 5624078.4 2982408.9 3341203.2 4336675 4814388.8 4508440.2 5065986.5 3504213.1 928188.1 5113645.1 2251048.5 5639866.4 9512963.3 5579383.8 8349711.7 7116670.7 3262718.1 149.1286_159.1 - - - - - 149.1286 159.1 4 149.1286_211.8 8827161.3 6498823.9 2711369.3 13854917.4 5310332.1 10570726.5 5939142 10957363.7 2682921.3 8420815.8 7329212.3 2724749.5 4481497.4 7887818.5 3657733.3 3045679.6 3097119.7 3725072.6 9097070.7 11195761.3 3702677.3 7038364.2 4705198.8 0 0 8045920.9 5012908.8 4289630.4 5026697.7 2220354.9 5877985.2 7622514.6 3188858.4 4976750.7 5276201.6 4763939.2 4425248 3447412 7144069.9 4127619.8 6000036.4 9684880.4 4238286.9 6408466.3 5445923.5 4084136.2 7933020.9 2230835.6 4669405.3 7671774.4 2608443.9 7557499.7 6828887.7 6498399.1 2455095.4 9489201.3 6216005.2 5529122.8 3037572.9 8740512 5798189.4 0 4771711.7 3463439.7 1403629.9 4281059.4 4825234.9 5380649.2 7257051 5971657.9 5936807.1 7180651.4 2908525.2 5783124 10919460.7 1825447.5 5028969.7 6066718.3 4249361.7 3990141 7257533.7 9429774 4277749.1 8256678.2 7165327.7 6550470.6 5379246.3 1416032.4 4431342.3 1620363.4 3686813.3 3628525 5254348.6 2779321.3 7397787.2 6542020.6 7445460.5 12352292.9 7254902.8 13736915.5 3885209.3 4684635.4 12470873.8 3242304.8 8401320.9 5193362.3 6344182.1 3870228.4 2482945.8 9445335.9 6949013.4 6273953.8 5233924 3666464.3 2880483 0 7203287.9 7092738.4 5768205 4708451.9 2557956.1 2454292.6 3536251.2 4209655.4 6976290.5 7823445.9 5932025.7 6963786.6 2371097.2 4915692.8 6003732.6 5605604.8 3637310.3 7738704.9 4905504.1 4003736.2 6254608.3 6045416.2 4338688.9 3736619.5 2774324.9 4707754.4 6277416.9 9297382.4 5838190 7496340.4 3825463.5 15495732.9 12636324.1 7908212.7 6150579.6 8915197 5655486.7 4245901.7 2862154.6 8620543.4 3965227.4 1530641.1 6463273.2 5133509.8 7988288.8 4064124.5 4951012.4 5793851.4 4106188.4 7217713.6 6693113.5 2368578.5 11442769.5 2168420.7 6071094.5 6222485 3175644.4 7998645.1 6644009.5 6373490.2 6970602.5 7159492.2 5462327.4 11519908 7901103.3 4857835.3 2502207.2 7634987.2 4918007.2 6078444.9 4443102.8 5802904 4030218.2 5730131.8 3373202.7 0 6122668.8 4750710.3 7939285.5 6916367.8 1455129.7 10537903.1 10190824.4 9257546.6 8671561.9 10082255.7 5362367.2 4274790.1 7838163.3 3478143.4 5552890.4 8405105.7 5733903 1436936.7 4531044.6 6813276.2 4322528.4 6219060.3 2709039.5 6067810.5 7846086.6 5712678.1 2981628.4 4706883.2 3577362.3 3246989.3 14148896 5417470.9 5281934.1 7234148.3 4254580.3 6531576.6 1103653.2 4952028.7 0 8359883.4 0 4633531 6332574.2 5121422 6879650.5 7788125 4671889.4 11573250.1 2888819.3 4822195.3 3521601.6 7139857.9 12141195.8 7606377 3091931.5 149.1286_211.8 - - - - - 149.1286 211.8 4 149.1326_25.8 2224210.1 4296482.3 862454.5 878168.3 3956556 4357446.3 2297320 3669722.3 4222226.9 4248103.6 9015087.2 3121389.6 2580445 3150515.8 3097910.2 2727290.4 2565273.3 4742210.7 5504914.6 3864112.5 3833391.9 2647231.1 2655839.2 4325409.9 3805378.5 0 0 4078406.8 3751618.1 9170609.2 3089851.6 3922413.4 6710641.3 3281973.2 2674180.8 5161399.5 5445071.8 3143568.8 3024058.9 2993557.6 3419673.5 3795687.9 4197902.4 3163824.4 4130497.6 4108223.6 3814798.2 3459222.6 960689.1 0 2239140.6 4008799 0 0 3580633.3 4129518.3 2825215.3 4135277.3 2084296.2 3989458.7 3764603.8 4570299.5 2498144.4 3820331.2 1749553.8 4620663.7 2663553.2 1730745.2 4372991.6 4560443.6 7731563.5 3877208.9 2230304.9 3428462.2 0 0 1153358.2 2388468.1 3457268.9 4744175.8 4998582.3 3417103.7 3330838.1 1233224.8 3508510.3 2141584.4 5913553.6 1968224.4 3789514.4 3936405.5 2115098.2 5998789.6 3365395.1 3415002.6 2713298.8 4670641.8 6326232.1 0 0 4019036.8 2180555.2 0 0 2887236.8 5394871.5 3389380.5 3495606.4 2328076.8 5096802.1 3273397.9 1836489.8 4313557.8 3527466.8 2817742.8 6827357.6 2217890.7 6253247 5575383.5 3296527.7 4242740.9 1865773.9 7553632.1 2917214.3 0 4135015.8 4773806.5 1887518.2 2917875.9 4495737.8 2679452.6 1938601.1 6777031.9 4504113.8 5569773 3102958.5 4312406.3 2545182.9 141661 4426273.3 4930949.4 2879257.3 3799323.7 1971795.3 1536768.7 3823393.3 3965644.6 0 0 3804923.9 2887194.6 0 468799.7 3592236.1 4134025.5 1346003.6 2681198.1 3872502.6 3182362.9 2352019.2 3522898.3 3525243 3122069.9 4029173.5 3755930.8 6671918.8 4280482.6 3910569.4 3403375.7 8089441.8 3234952.8 3474762.7 2489871.6 1684245 0 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6110542.8 4851418.4 5005418.2 6824759.2 5114303.6 5461256.2 6898088.7 5889558.2 5834484 5948103.6 7210017.5 7166467.6 5521883.8 5206416.1 5420211.1 4799692.7 5924818.2 4064406.1 6368307.5 4986715.4 4973103.9 6852671.9 6305839 8473792.1 5236830.2 5897104.1 6223803 5583592.4 5374702.3 8259332.5 5784852.9 5287989.3 5916417.1 5573896 7778432.3 6490705.9 6051041.4 5884851.3 5826682.6 5345324.7 5178296.2 7636150.7 11488667.1 9107880.4 8146105.2 11743980.5 8815932.4 9565470 4720876.4 3717383.9 8174702 8203007.1 5648555.1 4582007.5 6280930.4 5118926.1 6225572 5012002.5 4239836.5 4701647.6 5967984.1 8492859.3 7544905.9 5522364.9 5744256.9 7037827.7 5689671.9 6390884.7 5402832.4 5116911.3 7573014.9 5426194.4 9369609.6 6208441.5 6592283.8 4797300.1 5424147.4 7343122 5845791.8 5271844.5 8242617 5657767.7 5793520 6906014.4 4995254.2 6302341.2 5131630.5 4353812.8 5569638.2 4219658.6 5436265.9 4893419.2 5994476.9 10113423.7 7481247.8 8877903.1 7684540.5 5605574.9 5483792.8 6962888.4 4710924.4 7033303.2 7296521.5 6811306.4 7188443 5574572.3 6474378.6 6314065.4 6777622.9 4687896.9 7005670.1 5933199.7 8047446 5008004.2 7255311.4 5301493.8 6334482.5 7412831.5 5486230 5313069.4 5386901.7 5671411.2 4794296 7514170.8 5902901.2 5738085.3 6490208.3 6569976.3 5087392.8 5333964 6224543 13945017.6 5526290 4047537.1 6956834.2 6761009 5883850.7 5001861.5 4342288.7 5795485.2 5847060.5 5470622.4 8807180.3 5117695.9 150.0139_78.5 - - - - - 150.0139 78.5 4 150.0268_211.6 1694197.8 1531741.4 4106432.4 3848497.5 3516459.6 2702211.3 2865176.6 2319562.9 2473033.3 2090153.3 1982781 2067115.7 2343808.5 2047397.9 1725069.8 2219115 2517574.3 1143349 1505644.5 1638062.6 1963218 1673186.6 1541314.1 1438114.2 1479336.5 7103811.4 6480896.7 4450575.9 2618754.3 2452879.9 1922043.1 2191865.8 2060087 1888437.4 2624320.5 1533937.5 2904352.2 1421734.6 3088158.8 1810169.8 1734809.3 1617715.2 2238590.3 1079184.2 1836984.3 1391563.7 2606954.7 1480055.2 5066340 15682639.1 4592166.5 7368744.1 7537760.3 8125335.1 4402934 3360869.9 2941113 1501317.2 739370.8 2934579.4 1213241.8 1165895.2 1411251.9 896717.3 2145726.6 2068445 1530333.7 1585049.3 1499213.1 1736801.9 1582500.2 1977386.9 1235677.7 841890.4 6004184.2 7561240.2 5594639.7 3322288.6 1036885.8 1338611.5 2729469 2317796.5 1626056.8 2929126.7 790093.7 2319983.8 1882659.2 700345.4 1313226.4 1382211.1 897754.9 2144856.7 541423.4 1048810 2283482.7 833272.7 2453964.8 4552730.1 7526112.8 4610342.9 5051972.6 8361227.7 7419883.2 8485922.2 6516620.3 2535238.8 2884838 1781056.2 3244930.8 1970506.2 2890691.5 1270929.9 2057145.3 1390855.9 900436.9 2013102 1308195.2 2144332.6 628937.9 2461008.5 1320885.2 2728401.6 908951.7 6398161 5312129.5 2914461.3 3432978.8 1914389.7 1299444.9 1441445.6 1034226.1 2183338.2 1054210.6 1429504.1 1030682.8 2000934.9 1645379.2 1353309.3 739551 918588.2 977200.3 1511335.3 1471917.1 833290.1 1788108.7 825577.8 4963503.5 8105457.2 5528076.8 5559182.4 3600968.5 2260967.1 3722549 2337687.8 2416236.9 1605175.4 1844192 939134.7 3250926.3 2844940.5 1342761 2640195.6 2287765.7 2489264.7 1495054.3 1909360.8 2242422.1 1483054.1 1245930.2 1740457.4 1860884.3 319159.2 1191193.3 5059578.5 7928945.5 8164165.5 5256199.4 1403015.9 2900923.4 603169 1293920 2294808.7 1614118.2 1084460.5 1954347 2081574.8 1518544 2487446.4 2985439.4 3158053.7 2324173.8 1463412.6 625310.9 1948507.3 1746086.1 638893.1 10556853.8 4491773.3 9751395.8 6967973.3 7292592.7 7912441.7 3801176.4 4871735.4 2175180.2 2941020.5 2951547 1455763.3 1914929.1 2469450.2 2288067.5 3144138.9 2381648.6 943384.2 1482909.3 971253.1 1823216.1 945604.1 1146389.9 2278095.5 1713474 2602824.7 6088940.1 6590226 4758369.4 5233869.9 2564768.6 1802263.1 3288991.8 1105461.8 929619.2 1158772.6 470412.9 1302964 2976408.8 1852603.1 2845296.9 1188425.4 594349.2 1543834.5 501469.7 1360816.6 432417.4 4191692.1 10206948.7 5740908.8 1732747.7 150.0268_211.6 C04399;C05516;C16621 S-Methyl-3-phospho-1-thio-D-glycerate;5-Amino-4-imidazole carboxylate;4-Amino-5-imidazolecarboxylic acid;1-Methyl-4-nitroimidazole M+2ACN+2H;M+Na;M+Na Multiple NA;NA;InChIKey=HSCOLDQJZRZQMV-UHFFFAOYSA-N 150.0268 211.6 4;4;4 150.0268_266.5 1610115.2 2026749.8 4835695.7 5646951.6 4916928.3 1727393.3 2255664.6 2246648.9 2853465.2 2120588.1 2337785 2232309.6 2314228.8 2021314.5 1674692 1686256.4 2136321.4 2234778.6 2323358.5 1654989.6 2047181.7 1631689.9 1893137.6 1237678.6 1822979.2 5630578.4 8683670.1 4092490.7 4002544.7 2793175.9 2136502.8 1952582.8 1811192.8 1952685.1 2199121.3 2823773.5 2861239.3 2505268.7 1073301.1 2334959.8 2135060.7 1514378.9 1872945.4 1629368.5 2468879.1 2171878.4 2228832.5 1919063.2 5701065.4 10404511.3 5414341.2 5871400.6 4354853.2 3656728.4 769632.8 4934243.8 2997799.1 2430673.6 2658549.9 2201962.3 2091828.2 2113757.2 1202558.8 1662470.5 2209281.1 1718525.8 1539935 1846138.2 2255621.1 1249907.6 1494265.1 1388253.6 972890.9 2389583.5 7396962.3 7790832.4 5476046.4 3374133.7 2463089.5 3482247 2622272.4 1530390.8 3201180.1 1408356.7 2535227.4 1630538.1 2151647.7 2250917.8 1907271.3 2139314.4 1344912.6 2027343.7 1638842.5 2196278 2262630.9 2323090.6 1713932 5295025.8 9284168.8 3762749.2 3280913.7 6965514.1 9716939.2 5871192.9 5548126 3712230.6 4260557.7 2792903.1 2078112.6 1584164.7 1418909.9 2803366.3 3160431 1552427.7 1846418 1162625.6 2708218.3 2494489.6 2066158.9 1863726.4 2598863.1 2333542.7 1029721.8 4673841.3 436376.4 3010946.8 1589678.7 2254738.1 1132367.8 1154846.2 2374732.5 2816240.2 2204655.2 1981508.6 3018032.8 2744685.4 2467171.6 1078948.6 1841823.6 1887287.5 1642127.5 2308116.4 1482177.8 1559559.3 2689357.6 1958009.3 5996984.5 7211421 3722774.1 5962129.8 4571577.2 6133581.2 4756001.9 4176085.6 3177651.8 2752184.3 1953406 1492939 2336258.6 1448724.1 1437506.7 818176.7 1785356.4 1530038.8 1097775.6 1793219.3 2274184.9 680099.2 1804475.4 1806808.5 2166796 1998685.6 1487139.6 4482680.5 5292348.7 5756804.8 2131132.6 2693750.4 3972720.7 3512815.5 2429928.5 2822527.2 2709030.1 192597.8 3179257.1 3404674.1 2444309.6 2615746.3 2704293.8 2518673.9 2879801.4 950181.4 871166.4 2400523.8 1058251.2 1848748.2 6459129.9 7852492.4 7457315.1 4874364.8 1522813.6 7187598.8 3119124.5 3653982.3 3033398.5 1222626.7 4231752 3030650.2 3379596.3 2408490.9 2273313.7 1129535.9 338255.1 1911517.7 1540417.4 3204645.1 958459.7 2760460.8 2191338.4 2264979.5 1805396.6 1547652.9 6986747.2 6719029.9 8228188.3 3006069.2 2298316.4 3361198.7 3169220.8 2502208.9 2787647.6 1984129.1 2914563.7 1508329.1 1929301.6 1470374.9 2147165.3 1684954.4 2216107.1 1318473.4 1692754.7 2512421.7 2292474.5 5220112.5 7906998.3 4831790.1 3624368.7 150.0268_266.5 C04399;C05516;C16621 S-Methyl-3-phospho-1-thio-D-glycerate;5-Amino-4-imidazole carboxylate;4-Amino-5-imidazolecarboxylic acid;1-Methyl-4-nitroimidazole M+2ACN+2H;M+Na;M+Na Multiple NA;NA;InChIKey=HSCOLDQJZRZQMV-UHFFFAOYSA-N 150.0268 266.5 4;4;4 150.0316_127.4 3264829.3 0 2697866.9 3514070.4 9635211.6 7608681.8 6870364.6 4186308.9 4306678.5 5000688.8 2208743.4 2060001.6 9785114.5 2657690.4 5467290.1 1825213.3 6429649.4 4791479.2 5611323 3083424.5 2708896.7 9005623.9 5531173.8 3059312.1 9996615 3890509.1 3808023.7 272617.2 12813563.8 356193.2 3897448.4 5122327.4 0 5859675.7 2719789.1 0 0 6456500.3 6461515.2 8169192.2 5878779.2 3265258.8 2882585.4 5602812.7 10815657.4 9833314 11754163.6 8226725.1 0 0 8096397.8 4973244.5 19036743.6 17668349.6 5043836.4 5180646.4 4485177.7 5834157.4 5932811 6337778 4893003.4 3072920.5 6672514.7 5037210.5 6393709.2 6947894.6 6851108.4 6676299.1 6737091 5064878.2 1432887.5 8652189.2 4372107.9 5677145.9 11380219.9 12559995.5 5634736.5 6810868.5 6283487 5483129.9 1951314 7910899.8 9250504.1 4420954.3 4272459.8 4825385.3 2986216.2 4877202.3 6253501.3 4563156.3 4362271 0 7709628.3 3435702.3 2595002.4 5691939.6 6470050.1 3206098.1 2689508 3340876 4218911.8 4050110.1 3917705.1 2731744.1 5723139.9 3836987.6 7721261.8 6845720.5 5176274.9 8306715.4 11058522.4 2932545.4 9401059.7 13243918.4 608025.9 7079806.1 1320626.5 1865365 5879116.4 5017953.6 5018825.8 2931863.5 2655062.6 2312867.9 5180170.7 5658609.2 11408814.5 4578907.3 1410944.3 5605120.5 3917766.6 342296.4 6775804.8 4495305.6 5475966.4 0 5563266.9 10087622.7 3259187.7 6319151.9 7715011.7 5988898.6 6557236.9 0 6550920.3 4536154.7 9672086.4 12059731.8 11427648.3 3757189.5 5582251.9 0 5166979.9 0 5642809.1 1421942.1 2665874.2 2604595.7 4207493.9 6382964.4 4952871.4 5632847.9 834830.8 2136761.9 0 8253176.5 2903654.9 3683081.1 2044826.8 4135649.8 3271067.9 6466019.8 2592479.3 15900066 0 1118667.5 2157558.4 11294014.4 8227917.5 12756435.9 1739345.5 7593808.2 3382058.2 4920872.4 9901097.9 6072456.3 8088533.7 3966341.2 12426693 5856292.9 6199403.1 8060664.5 6661302.6 8473365.9 5134418.2 6943918 3657760.4 1690816.1 6023638 2281101.3 3546423.4 3320678.2 8785828.5 4300917.4 7371424.8 9606409.2 9072853 7353619.7 8997352.8 0 6992433.9 7974146.6 12657154.2 8968037.5 7456466.5 7800507.4 8847525.6 6516418.9 4787237.1 6499075.4 5981811.9 9419866 7184157.5 7761598.2 8131669.5 10609502.7 18279.5 7410200.7 3517337.7 8486733.5 5731343.9 8543192.5 4116561.1 5034254.8 9595321.1 3298012.5 5918294.8 6002692.7 946810.2 3930757.6 1963289.5 1829137.5 2024071.1 0 353678.5 151681.4 0 150.0316_127.4 C04075 2-Amino-4-chloro-4-pentenoic acid;(S)-2-Amino-4-chloro-4-pentenoic acid;L-2-Amino-4-chloropent-4-enoate M+H Unique NA 150.0316 127.4 3 150.0551_20.3 287399.1 0 828695.7 0 989849 1246497.9 1850768.4 1192522.8 0 4127382.4 867934.9 1741921.5 889038.8 1745651.4 496155.8 1911564.2 1660759.3 2021431.3 2533676.9 1063937.4 3236168 306321.5 1474150 546310.5 1602951 0 0 1846911.1 293836.9 417772.1 1395171.7 404158.3 0 2139245.2 0 0 1195604.4 1920959.7 3315925 1567460.6 0 1806838.1 379945.9 0 3172687.5 776835.5 1261617 2339373.5 0 0 0 793790 0 107398.4 1468648.4 998925.4 121256.4 151181.3 884212.5 1085418.5 748696.1 4005437.9 170254.1 1891162.4 799581.2 177288 152006.9 731288.1 1988272.8 1825739.8 3060450.8 1428898.7 2363424 1815568.1 0 0 1921233.5 1363680 163346.4 3099468.4 153896.9 2270545 171173.1 2585087.3 637054.9 169969.7 1586798.3 2476708.3 166294.4 662661.2 155441.9 230559.4 1687299.4 147221.3 2257152.7 163243.8 141650.1 0 0 165686.3 0 1257792.2 0 883895.4 2591861 2499501 2327900.7 1421694.6 172088.5 1725533.9 185566.3 214890.8 1310997.8 170470.2 811307.9 196057.9 2535258.2 187691.7 790803.9 2044706.9 176995.1 2596420.3 2595042.5 207150.9 676981.5 205848.5 316439.3 1313446.8 192839.3 2420403.4 1321707.7 3681101.7 181509.8 185758.4 1358041.7 2277016.2 1505329.7 342112.8 1027026.4 897080.6 180290.6 2105012.1 185957.2 261975.2 706830.5 206580.4 153933.6 0 0 140304.5 140252.8 129938.6 150947.3 1269134.8 157372.2 1109732 1481949.9 1494161.1 885909.7 1590913.5 644205.2 3022437.1 151140 5252272 2448122.8 173248.9 1720514.2 1589551.9 1088787.5 523461.7 3674433.9 1759357.9 902915.8 930819.7 0 158276.1 153121.5 1500944.7 1983469.2 131477 2146946.2 1575255.4 703587.6 1552023.5 133927 2160016.4 180060.9 2410724.6 1580993.4 963008.2 1863503.2 1359966.6 162086.6 1802287.2 137019.3 138259.8 0 339906.9 147653.1 595622.5 213170.9 0 211133.4 760061.1 3439335.7 223231.4 4236227 1473856.8 1520919.4 1284231.2 1620017.7 1428532.4 1017214.5 230141.7 1215126.5 1578994.1 1438061.9 1523299 1172172.9 3354378.4 973768.2 4423374.3 232750.7 218543.9 229142 3224746.4 536871.2 533833.3 1276688.2 256800.3 1353696.5 237497.9 1367697.7 1249914.6 253820 1741590.5 1319834.9 3340733.8 1682878.6 1030760.9 1391613.5 237380.6 542291.8 0 207760.4 238668.2 234023.1 150.0551_20.3 C00650;C02775;C03574;C03742;C05578;C09957;C11130 4-Hydroxymandelonitrile;23-Dihydroxyindole;Dihydroxyindole;2-Formylaminobenzaldehyde;(S)-4-Hydroxymandelonitrile;56-Dihydroxyindole;DHI;Gentianadine;3-Hydroxyindolin-2-one;13-Dihydro-3-hydroxy-2H-indol-2-one;Dioxindole M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;InChIKey=HOOOPXDSCKBLFG-SVGMAFHSNA-N;InChIKey=SGNZYJXNUURYCH-UHFFFAOYSA-N;NA;NA 150.0551 20.3 3;3;3;3;3;3;3 150.0584_54.8 155799257.9 101971220.7 99824934.3 106328295.4 164558021 197620390.2 167676192.1 215649917.7 221588413.2 200615422.2 77048057 153873594 159008919.4 225034080.7 169505686.8 180123609.3 195886456.9 185196305 137553708.5 199702639.5 183197007.8 203276147.5 167150592.1 140715207.8 175165243.9 104273792.7 102801942.4 110837789.4 200590884.3 74352375 225669189.8 196132995 123465876.2 149677177.5 193741557.1 131075318.9 154004300.7 172816837.9 231080550.7 174477488.5 162596263.1 149716560.3 191927983.9 188596359.1 189863791.3 185108541.5 194785457.7 217821763.5 110652788.8 95620057.5 93656727.1 102735527.1 112075394.4 109600068.6 132842916.9 144765869.2 208682839 231434105 138017974.8 204267321.8 195111673.3 271398650.1 129670406.1 134510764.9 195251570.7 146266085.4 188585557.9 150185753.9 136684207.9 157493204.8 263124905.9 156063654.3 202379544.4 183294950.4 111954248.3 106812625.6 135316932.3 201225932.6 171285995.5 159706610.8 156169838.9 152112298.2 144459188.8 155025837.5 230935590.8 197156150.6 226025303.7 157269421.9 196960155.1 130735558 170543772.2 150504426.7 148166809.8 153635602.9 177021595.5 171795278.5 159743266.7 96630507.9 99012062.7 89897115.9 81893748.3 102044147.8 98389349.2 148730684.1 171233473.7 151738523.2 181665361.5 162236524.4 166076883.9 221664807.1 192857269.3 183842774.8 216648616.7 187264902.4 113530895.9 152604996.4 151088125 178205126.3 145233527.7 185212206.1 212541743.9 219333671.6 194564005.8 114148558.6 140174401.4 188494722.7 108519020.4 199969845 101717553 235205299 160069064 157081958 186664807.2 191522672.3 168711642 140335001.3 174287466.4 42034071.6 194337589.1 156959153.2 189730426.1 152963901.3 222208474.3 171727447.3 170493660 180942180.8 117861978.1 120205731.8 100986311.3 92783667.7 121597040.1 91161774.2 171730690.1 114242458.3 112986054.4 144352709.7 183096821.7 163986093.7 147155009.4 166274417.3 182834355.8 226347472.4 113400981.6 193169399.4 148031889.4 146359995.4 177978962.5 159324143.2 201788371.1 179687265.8 189261954.2 178966044.2 170838828 119743853.7 94973628.5 170173379.7 127786331.2 167415811.4 166376335.8 183701097.9 230670655.6 144944476.1 175915490.4 214489046.7 243346216.1 211315763.9 166503153.4 167940909.8 140177016.2 177868880.4 202303395.9 197859161 217904579.9 269222516.7 174231459.3 161692995.1 105353119.3 69049505.8 94495851.8 101635372.6 107347354.8 109376330.9 208593150.2 170834409.9 187127006.1 216879772.9 207803513.6 206253273.5 194151490.6 109615698.2 154123193.7 157743405.3 198311471.1 214336311.3 183379497.2 193246015.8 224026378.2 169060345.9 119819499.3 198632313.7 203261481.3 218616072.2 108794609.2 106004492.4 176157384.6 200889630.3 134776375.6 174556737.7 177874354.5 199622234.4 184733238.4 163598716.8 129376270.7 163526095.8 52047172.7 191537681.3 187942516.9 156604091.4 106542063.7 193927527.2 165530433.8 216888369.9 196962327.6 105244237.7 102785681.1 98241716.5 157984329 150.0584_54.8 C01733;C01733;C01733;C01733 Penicillamine;D-Methionine;D-2-Amino-4-(methylthio)butyric acid;L-Methionine;Methionine;L-2-Amino-4methylthiobutyric acid;Methionine;2-Amino-4-(methylthio)butyric acid M+H;M+H;M+H;M+H Multiple InChIKey=FFEARJCKVFRZRR-UHFFFAOYNA-N;InChIKey=FFEARJCKVFRZRR-UHFFFAOYNA-N;InChIKey=FFEARJCKVFRZRR-UHFFFAOYNA-N;InChIKey=FFEARJCKVFRZRR-UHFFFAOYNA-N 150.0584 54.8 1;1;1;1 150.0664_212.5 0 0 519288.1 0 0 0 0 0 0 0 516515 0 0 0 0 0 0 0 0 0 2464512.3 1756803.3 1584060 0 1819482 0 0 2069687.2 2532771.3 1478754.5 992939 1439302.2 2268416.7 2322751.5 3048879.9 2042532.1 2702395.5 2213212.7 3824866.4 2049640.7 2577929.5 1904353.4 2725457.9 1938298.6 1423101.2 3448492.6 1789776.8 2048618.7 1671497.4 3608707.8 0 1121649.6 1009265.6 0 1021252.9 2048374.1 1614895.3 864962.3 1054878.5 873785.5 1438956.9 0 1645773.5 2386570.2 1124409.6 2082321 2376102.9 1419045.3 2564785 1003396.8 1673755.5 2632135.2 1519463.1 958983.3 2633709.7 2270055.6 2158485.3 3017971.8 1980548.6 2135415.7 3537211.7 2925405 1060312.9 3902755.1 1728989.4 2361636.4 2917459.3 2055130.3 1621500.9 3566879.1 2596717.8 3399590.7 3092711.8 3460124 1627562.3 3579714 1401978.1 4229865 3175890.2 0 1836725.5 2366754.6 1353298.4 2391163.8 1226489.1 1167235.7 1272124.3 2100628.4 2801856.6 1258482.6 1650238.3 1515045 2003997.9 1741613.5 1828886.4 2315761.9 1670128.9 2503327.5 1166599.1 2627961.5 2582759.5 3650240.2 1737638.1 1379963.5 1335968.2 816511.5 3975338.5 3208556.2 2996146.5 1749119.5 3910935.5 1164829.7 2875407.9 3832710 3037390.6 2302755.8 3469978 2753004.3 2605101.1 2181025 2371114.7 2533581.9 2294747.6 3453099 3944265.8 4990030.6 2498453.8 1140535.7 2259323.9 1892667.6 4005064 4307990.2 1058780.8 3410367.6 3526303.7 1231692.7 175774.3 3517394.7 2656167.1 2161119.9 1949373.7 1389722.7 3024200.4 2836060.2 2718376.5 2147831.6 1616607.4 2420396.3 2904786 997815.4 2707684.8 2426572 1566103.3 1004326.4 1917581.6 1706784 1845976.6 1535619.3 2268850 3529070.6 709809.9 2649044.6 1967405 2008725.6 2587933.4 4390732.9 3078249.4 2396793.3 2781158.7 2278759.5 2037741.2 3322343.9 3816897.1 2621362 2789170.6 1858168.9 2227166.6 935574.4 2796954.4 0 2261975.8 1246704 1964374.7 1896774.4 2698013.5 1139176.7 1800314.3 3648486.8 1578989.4 2610302.4 2704425.9 3418677.2 3792663.4 2300123.4 1527892.9 1860022.9 1083491.6 2102598.2 1532706.6 1666594.4 2557470.1 1654240.5 2205519.9 3565917.4 1403083.4 2910871.9 2974818.9 2572187 1416816.1 5476768.8 2415416.9 4998620.1 2871283.1 1268046 1542817.3 3125540.9 2244484.7 2400142 2424280.5 1890503.7 2645295.2 1082572.7 2627853.5 3153302.4 1320867.1 1586504.7 2695271.9 150.0664_212.5 C05595;C10963;C16630;C18938 4-Hydroxyphenylacetylglutamic acid;p-Hydroxyphenylacetylglutamic acid;4-Hydroxyphenylacetylglutamate;p-Hydroxyphenylacetylglutamate;Terbacil;56-Dihydro-5-fluorouracil;5-Fluorodihydrouracil;Fenitropan M+H+NH4;M+2ACN+2H;M+NH4;M+H+NH4 Multiple InChIKey=CYRKYXZJUIBBJX-UHFFFAOYSA-N;NA;InChIKey=RAIRJKWTBBDDAR-UHFFFAOYNA-N;NA 150.0664 212.5 4;4;4;4 150.0664_280.3 0 0 0 0 0 0 0 0 0 0 339912.7 0 0 0 0 0 0 0 0 501057.1 639183.7 1192154.2 878868.1 0 752436.3 0 0 1657285 1365090.2 0 1687018.4 1887501.3 2324412.1 1252004 1698459.8 1667953.2 833661.5 709272.5 1577019.8 1950055.6 1564834 1470788.3 957557.3 1007427.3 635247.8 956829.5 2302671.9 1957599.7 2434671.2 1577815.1 0 589750.4 1049370.6 0 831775.4 786110.3 961582.8 962391.7 1379809.2 1657615 1413980.6 0 1429616.9 2252106.7 787427.2 1372975.3 2027705.8 954915.9 1284262.2 799187.1 1252794 1141251.2 1145614.9 1515776.4 356447.8 1324349.1 709972.3 1354003 1390851.4 1753384.3 2025438.5 2158435.7 2866667.1 1124583.7 1398462.6 1559963.5 1423188.5 971959.1 2977246.3 443366 1424215 2806160.3 1479671.6 3013090.5 1998611.6 1393067.7 1142862.2 583569.3 1166636.9 0 1886452.4 1825087.8 1633730.9 704172.8 1027759.6 1814443.9 1324193.6 1430443.9 3132042.5 1610597.2 1873404 927275.5 1699528.9 1672463 477634.2 2115004.6 1007006 1876663.8 1724912 1591931.8 148295.2 1849788 1474636.3 1178975.8 1312322.8 1713159.9 2558461.5 1010257.8 1168153.5 2321857.3 1465021.3 1635660.7 1231188.1 2149350.2 1662013.3 1863703.6 904751.7 1095206.4 19210.7 32534.6 1191400.7 1445002.7 1568677 455282.4 605187.8 2263608.9 1199459.9 2286779.9 1499176.1 1613588.9 2252845.6 691931.1 1710566.6 1603112.4 1176517.9 956168.1 2410799.7 747972.2 1026799.1 1894846.3 1441849.4 1184056.4 409658.7 866321.8 1835516.9 662924.5 2043402.8 1173851.3 1208787.9 1603598.1 303016.1 2200366.3 1406881.4 2286060.6 2668044.9 2135548.1 1143247.3 771337.3 554682.4 1757880.4 2399687.2 1361897.4 1393548 1461765.9 1464911.2 831452.9 708299.9 1352637.7 1311161 867689.7 1182037.5 3287998.6 2255831.1 2235615.5 580347 1259179.1 2681775.6 2178591 1222094.1 0 1839202.9 1251169.2 1058601.4 2035472.9 1024166.1 3004056.3 827967.6 1341101.2 1878229.3 558041.4 1210775.4 774219.8 1157785.8 1016133 3918029.8 1098745.6 2248434.6 1495466.7 888934.3 2289275.8 1051493 1312499.8 1242785.2 576693.9 1881242.6 1074056.6 1657099.2 1785622.4 1040034.9 1338859.7 828551.5 1535751.7 1102070.9 706548.8 1041516.4 1179507.9 804770.7 2340510.2 2424495.1 2073249.8 1208591.4 1146544.2 1513418.2 1891803.4 2172269 2059747 2310663.5 150.0664_280.3 C05595;C10963;C16630;C18938 4-Hydroxyphenylacetylglutamic acid;p-Hydroxyphenylacetylglutamic acid;4-Hydroxyphenylacetylglutamate;p-Hydroxyphenylacetylglutamate;Terbacil;56-Dihydro-5-fluorouracil;5-Fluorodihydrouracil;Fenitropan M+H+NH4;M+2ACN+2H;M+NH4;M+H+NH4 Multiple InChIKey=CYRKYXZJUIBBJX-UHFFFAOYSA-N;NA;InChIKey=RAIRJKWTBBDDAR-UHFFFAOYNA-N;NA 150.0664 280.3 4;4;4;4 150.0762_80.6 7440315.4 6991061.9 6574174.3 6398545.2 4316656 7874704.5 7460424.5 4533398.6 8872732.1 7103874.2 5335919.8 5180895.7 3634478.6 3655980.1 5745618.8 3388374.4 6500415.4 4209631.6 9481876.1 7275815.3 9264579.6 9614683.8 6945332.8 6116928.8 9263851.7 7511117.6 7051160.5 10060354.2 12927951.1 5879831.4 7075457.8 4776095.4 6718456.3 7928684.6 4036214 6799227.8 4835058.4 8420012.8 5093050.6 3917833 5821023.2 5213149.5 5313877.4 6675625.4 7762897.2 9998283.4 4595455.7 4947907.3 6434202.9 5421479.3 6900974.5 8341658.5 9083464 9286648.2 4310327.4 5847022.4 5709760.9 6263424.8 5790849.3 6853118.3 5114626.6 7715016 7509501.1 4900749.5 5336689.2 4934658.6 10064062.4 4355007.3 6824639.6 7794284.5 5936278.1 4047350.2 8629119.7 12105438 7579210.5 8033926.1 3784988.2 10508080.7 9607849.8 8758528 5973440.9 9352670.3 8656572.6 3867948.4 5574358.9 8402845.9 5195188 6798840.5 6381387.9 4844805 6314786.9 4256475.5 5077796.7 10040755.5 4078849.5 8956127.3 7279915.6 5757527.3 5867558.2 6588021 6872989.4 6362530.4 6011451.4 9788287.4 6473309.1 6009591.8 5017413.3 6868318.2 6682211.1 10039169.7 6880544.5 7854969.7 6637862.7 9905017.4 7334607.1 6896869.2 8206786.3 3536566.1 6973252.3 7671857.5 3737317.8 4337874 4962597.6 6098399.5 5847391.1 5025483.2 12015251.4 5295321.6 5159240 8017333.2 4882729.3 8708235.7 4989530.5 6885713.5 4715465.3 9048307.8 4416465.7 0 8729802 6364064.3 4944905 7237421 4029527.1 3936787.5 5297720.8 7638315.8 9862258.3 9899851.7 10781486.5 7004962.8 8943109.6 2299346.6 6111011.5 4712979.9 7223302 4776707.6 3900140.9 4813857.6 3940803.4 7305406.7 8235895.2 5468336.9 3722670.1 4314129.7 5746822.7 7669956.9 7809784.9 3606036 7734862.7 5224552.5 5338034.4 6834782.3 8298049.1 9029495.9 3354689.4 8598752.6 5263830.3 9796315.6 6093473.1 10343304 9054089.5 6719644.1 4036035.6 9130981.3 4136164.6 4948703.3 8583587.9 6214208 7701321.5 6884740.2 5538957.3 5119262.1 7206823.1 4800639.4 8469086.1 8830100.3 8887179.8 7558786.9 6879182.7 6909394.9 5931179.8 5611028.5 7093578.2 4467372.8 6835892.7 7288155.6 11912958 6607608.9 10905836.4 5525707.9 9486149.6 9467698.2 8751311.6 5830398.2 7047127.5 9161424.9 10536821.1 6615209.4 6123516.5 6387447.3 5741160.2 12076196.7 7185872.1 6653335.8 5162676.1 5913275.8 9666789.3 6583426.4 4814016.5 7156370.4 6008295 6259132.1 5232194.3 4090745.3 6059557.1 6000364.7 5744979.5 5314519.3 4780566.4 4435190.9 7034279.7 3875492.8 4258662.1 5126301.3 4719167.2 5382018.8 5950950 150.0762_80.6 C00913;C02216;C02241;C08434;C20314 3-Methyladenine;1-Methyladenine;7-Methyladenine;6-Methylaminopurine;N6-Methyladenine;NN-Dihydroxy-L-valine M+H;M+H;M+H;M+H;M+H Multiple InChIKey=FSASIHFSFGAIJM-UHFFFAOYSA-N;InChIKey=HPZMWTNATZPBIH-UHFFFAOYSA-N;InChIKey=HCGHYQLFMPXSDU-UHFFFAOYSA-N;InChIKey=CKOMXBHMKXXTNW-UHFFFAOYSA-N;NA 150.0762 80.6 3;3;3;3;3 150.0842_78.4 1826419.1 0 778247.9 0 1400348.9 1885729.2 1773500.8 1752127.4 2262022.6 1820746.4 848760.7 1844348.7 1295642.6 1248864.7 1649505 1489553.2 1401123.2 1511122.2 1665551.1 2226003.4 2054436.7 2199010.9 1557985.1 1475865.6 2311835.1 0 0 1432227.5 3396433.4 495350.7 1893415.6 1718051.7 1257759.6 1714223.1 1582931 1461515.9 858861.5 1884303.9 1957932.9 1096951.7 1157688.7 1842463.7 1445028.1 1934888 1939298 2221718.8 1810080.1 2058812.7 0 433053.3 0 1033518.2 1222940.6 4085544.8 1507129.3 1505655.1 1483730.3 1848577.7 1464769.5 1846785.1 2391230.9 1334917.5 1902808.6 1601739.9 2387626.4 1953017.8 2259199.9 1553438.9 1695911.5 1950160.4 900417.4 1653561.4 1875185.7 2512429.3 1147468.5 1294278.5 1322378.5 2171875.7 2110159.7 2253605.4 1512712.7 2097100 2513474.4 1230241.4 1352030.5 1881990 1488269.4 1503322.4 1871498.6 1639922.1 1604330.3 993801.3 1350384.2 1872192.1 1329195.5 1713345 1820898 748082.7 0 796655.4 747721.2 825494.4 827258.6 1433461.5 1994067.2 1876215.3 1603152.3 1899456.3 1992244.1 2652332.4 2234938.2 1477927.2 2201961.6 2102137.3 1566222 1312784.1 1637348.2 964444.3 1530493.3 1573365.4 1874730.7 1433445.6 1502787.5 691133.2 1901711.1 1497056 3403446.5 1569219.5 984055.7 1524342.8 1453489.5 1165803.3 2116557.1 1477957.4 1246245.7 1410074.4 1127652.2 0 2330620.5 1789152.2 1908932.6 1716925.6 1950354.4 1395748.1 1880057.7 2503440.6 1267830 2669881.5 1875174.5 961993 1872385.2 0 1873442.5 801820 1603818.1 1206995.5 1955344.1 1207065.8 942351.7 1831370.3 1772883.7 1773409.8 1005135.4 1169192.7 1322051.1 2137209.9 1557864.3 1613139.1 1219246.5 2090273.1 1381457.7 1585159.1 1865142.5 1501430.8 697822.6 1370377.7 1383204.8 2528921.8 1663298.8 2497688.8 1681112.1 1899199.8 2945036.9 1549624 1351857.1 1333844.9 1583966 1331854 1918905.3 1915411.4 1657792.2 1360041.5 2027222.1 1737991.2 1728804.5 2136523.7 3848331.1 788128 1139307 708381 774763.8 880325.1 1903908.6 1281223.7 1815247.3 2129072.1 2431342.8 2283817.7 2323716.7 1073154.1 1946665.3 1808281.1 2106281.8 2008027.9 2169447 2320804.5 2414131.2 1986044.7 1891502.4 1611442.8 2412352.5 2383387.6 741013.7 950826.3 1475061.6 2048635.3 1389916.7 2283071.3 1038990.4 1778987.1 2045341.5 1647422.1 1821089.9 946221.3 1739604.9 1531724.4 1545127.7 1521706.6 1610478 1703215 2393478.5 1578511.6 1340895.6 0 650898.2 588605.7 1075564.9 150.0842_78.4 C00303 Glutamine;2-Aminoglutaramic acid M_[+4] Unique NA 150.0842 78.4 1 150.0915_17.3 1887238.6 679952.2 2105311.9 1380924.1 258845.9 412867.8 424816.6 690420.8 360659.3 1491188.3 161636.9 114907.3 175804.9 171284.5 949159.3 1558503.9 1657601.6 176647.1 134807.9 372670.5 138573 160684.8 187840.7 162236.8 585175.5 0 0 245934.6 155126.3 91719.8 340494.7 367439.4 174329.1 213641.6 195001.2 183631.5 238394.9 170333.4 223622.5 193439.3 164947.5 154632.8 126608.4 106848.7 200420.2 149373.5 174744 155497.8 1300189.2 2006839.8 0 402199.5 2959830 205892.3 279435 260515 306812.8 271251.1 260417 605974.1 237745.3 309540.2 283046.7 260708 285344.2 241343.4 374855.6 218702.5 236047.6 275012.3 253617.5 280140.4 399575.1 283779.3 1743110.3 348252.3 298820.9 290319.1 289251.5 296596.6 1271749.9 271382.4 307030.5 293384.6 486785.4 503480.7 310248.1 236059.7 254931.2 288547.6 284318.5 2121606.8 287768.5 265847.1 274324.6 267104.8 299422.6 1076409.8 281797.7 1173307.3 363195.8 549778.1 711460.5 245739.4 165957.8 258594.5 261576.9 1286512.3 482910.8 2397918.9 336469.5 227471.9 1556124.8 289129.5 217297.4 1071564 170435 187564 250174.6 1216433.7 216212.7 212153.7 513923.5 268688.9 181413.4 198266.9 178325.7 1289606.1 202592.7 197724 202984.1 180244.8 180163.2 216160.1 192961.1 176576.8 175354.4 124871.7 204022.2 275870.7 189635.3 1938295.7 1084975.3 217809.8 194076.6 186801.3 148875.8 2392979.1 141899 320676.6 491884.7 318786.5 341260 290767.6 294194.4 351614.4 783499.6 277492.8 286106.4 269070 270239.8 286569 290108.9 375732.8 278371.6 0 286406.6 278782.3 600781.7 359947.9 302949.8 269464.5 279878.1 247118.4 527841.8 329554.2 254092.5 365358.8 300504 781299.3 1033233.3 335835.1 425733.1 388694.1 2527005.9 820891.4 260617.4 447645.2 306740.5 337605.2 375185.4 340383.2 277848.6 3753829.5 307435.8 491250.4 1804183.5 420759.1 576367.6 926246.2 0 0 517849.4 192663.6 63622.6 1472073.5 157583 124465.7 160203.7 111200.5 194068.7 917055.8 188644.8 723335 76684.1 511648.1 1013667.1 155184.2 230825.6 865836.2 645782.7 917391.5 1067979.2 68449.2 244219.4 194205.3 143858.5 254265.4 415934.2 212105.3 98633.6 95652.9 31872 680837.1 88234.1 1260540.9 144577 162523.8 219551.9 356080.8 172953.1 349652.1 233270.8 583724.6 833700 1585996.4 2871883.4 150.0915_17.3 C08301;C17236 D-Cathinone;Cathinone;3-Phenylpropionaldoxim M+H;M+H Multiple NA;NA 150.0915 17.3 3;3 150.1135_72.2 22128781 15557961 5649627.5 5760502.4 32971487.4 4332390.1 3951715.7 3555274.2 6890149.4 3199617.3 3397272.4 17752554.6 5430225.2 8410092.8 9477783.5 2457698.6 11455834.7 5197796.3 1693290.7 5815018.5 4411757.9 5018725.4 4298953.2 4109371.9 13887947 3163510.8 3980566.8 4432361.8 7539174.4 24216983.6 14336124.4 10755683.4 2582460.8 4793041.9 4646950.4 9661506 2295879.9 4950507.3 1951492.1 3350525.4 20580727.6 2403277 8477844 13560074.8 15335315.3 13705218.6 19336257.2 13540325.1 1583925.8 1854677.7 20253756.9 4474138.4 26657668.8 25378634.2 2350328.2 9259726.9 11975006.7 24512320 4267344.9 4538974.1 36124908.6 4685775.2 5945813.4 19994228.6 10637920.4 3465985.3 22433873.7 3656142.3 12503913.7 5660358.8 28952457.9 3761287.9 3691850.8 11921177 5128297.9 4596119.7 3825259.5 5960384.1 4779847.7 18531418.6 15753723.7 34102954.9 14638510.3 2528845.3 4976962.2 2281311.5 9989549 3235798.1 5224637.5 3733413.5 1945630.2 2254878.9 1340979.4 8913310 18292173.8 3978176.2 23752300 9197794.8 9503009.2 3002715.4 4324013.3 12845173.4 14851908.7 4288789.2 28030084.6 15833668.3 18489984.7 6060210.3 4037448 4403961.2 4354976.2 9947374.4 6174736.8 10639938.6 31490068.9 6217645.1 8428524.7 4743343.5 40543213.9 3951410.8 9743611.2 3548427.7 2923114.8 23166172 38691930 4191136.7 3748221 3203597.6 4463309.7 5852214.8 6853760.2 21445869 3294934 4968244.6 8030056.8 21577127 6024341.6 13566862.5 9337445.5 6706948.9 3936176.8 4932746.1 6473930.9 21207741.5 5620852.1 4072550.4 3644351.7 3952941.1 5811810.9 7363611.1 9806135 437778.4 9935664.5 1300297.4 6837719 10299858.4 30593528.3 8088787.7 3667055.6 6233251.5 4329090.5 8340902.2 4314119.8 7254937 1878698.1 7012642 6123441.2 6713688.7 1650268.1 7984224.4 9082416.6 6379321.9 4330306.9 8454547.2 5010202.5 13210290.5 9333281.2 18008312.3 4267669 9924613.8 7952240 45664102.2 3698043.4 12968637 8761990.4 10540165.6 7065384.1 5596146.5 9374272.8 10472350 8926533.2 12285012.7 7197306.2 5542235.9 3662603.3 5975371.4 5880229.9 2000615.8 7263918.4 6917760.9 5866973.1 3138586.2 7403421.4 6799938.1 8647229.3 7122049.8 14292061.8 10614296.2 6841159.4 9385904.4 14047121.4 11813328.1 7519364.1 13638835 8621777.1 9785421.9 10907726 10392890.1 26925758.2 7644659.6 8005032.5 8759643.7 5803337 8094102.3 10882521.5 7172142.7 14020289.7 9799233.8 5483552.3 11689615.8 5218109.7 11348026.7 6063164 11891269.6 9775332.4 12228920.4 9368283.3 9780664.3 4489676 7640057.4 3937262.1 2096184.4 4881730.4 1668322.2 324930.9 1992365.8 5553571.4 150.1135_72.2 C06771 Triethanolamine;Trolamine M+H Unique InChIKey=GSEJCLTVZPLZKY-UHFFFAOYSA-N 150.1135 72.2 3 150.1166_85.9 3451026.9 0 1156066.7 0 2231831.2 1054719.8 0 1062485 1012166.5 1086906.7 926770.8 1115903 1266257.4 1304582.7 1061321.5 1165756.6 1299619.6 1246689.3 933183.5 1195808.9 1071629.2 1075789.5 1245662.4 1110881.7 1095893.1 0 0 1184072.7 1592243.3 1040492.6 1092240.8 1107914.3 989236.5 1042686.3 1116613.6 942258.9 993022 1074947.9 891274.3 1117319.8 1414963.4 992262 1156387.1 2098071.7 1934462.1 2039999 2438495.3 2160019.6 0 0 2555046.4 2107048.9 2086655.5 2041129.7 1108850.4 1205686.9 1129527.9 1366892.4 1780205.9 1391562.4 1495967 1612216.5 1824337.5 1153962.5 1736567 1717328.8 1542535.7 1686274.6 2147460.9 1912450.2 808509.6 1212154.3 1410012.5 1769294.1 1407234.5 2104536 1418871.1 2335132.5 1560901.5 1733857.3 1446361.1 2914336.7 2978773 1282559.5 1255579.9 1207374.1 930696.6 1191612.8 1120543.5 897423 1106776.1 1001284.4 773423.9 1115654.8 2701792.7 1243628.1 1085683.3 732227.9 689501.1 1284038.5 1277316.5 818652.4 658641.6 861551.6 1664539.2 1316986 1802269.9 1552999.7 1440392.5 2402870.9 1789202 1990496.2 1682892.6 1586227.6 2011528.5 1386303.8 961224.5 935869.8 951054.7 2070018.1 1010526.8 1052264.7 842198.6 874086.2 1036817.9 1095176.9 2100213.3 1075172 1104098.8 1010273 950881.6 1152513.1 1379363.1 1089389.3 1016502.1 0 729442.7 0 829883.8 2683356.3 1234463.7 893017.1 1521872.3 1136995.2 1193138.1 1643233.7 1359534.6 0 3002663.1 1800413 1984923.4 0 379414 365461.9 1915835.8 951277.3 1142359.9 1003916.7 857554 2061291.4 1096251.4 1459699.1 1035325.2 646657.2 776798 1527307.8 1164614.3 1296243.4 343150.1 1321099.9 1494008.4 0 1110895.8 2494408.2 0 1347850.9 1927542 1367054.8 1105253 2533869.6 2281426.3 1779292.1 1216219.5 1694087.9 1479122.4 1327114.5 1413565.9 1116587.4 2231086.6 1707636.1 1324105 1609635 1572712.6 1835003.9 910245.7 1293589.2 977583.7 0 1011498.6 1247221.1 0 1497506.1 2284636.9 1030209 1687141.9 1445956.9 1912198.5 2004628.3 1578011.2 1693067.7 1901219.2 1828769.7 1386434.6 2259802.7 2093237.5 2151117 1717316.1 1493670.5 1294918 1451353.2 1770593.5 1665631.5 1183345.7 1445160.6 2281293.9 1379982.2 1419449.9 1826826.4 1207955.8 1570295.7 891997.9 949159.5 895353.6 1233192.2 0 850513.7 794127.4 866144.9 709072.1 914073.2 933429 989114.7 785945.4 0 284630.5 505025.8 858842.2 150.1166_85.9 - - - - - 150.1166 85.9 4 150.4905_116.2 7699185 27293190.3 24165260.3 29926412.2 26264764.1 26788265.4 23296510.1 20515950.1 22157665.7 24602212.7 23300701.5 21779056.2 23159439.5 23730580.2 20185040.9 23108558.9 24911994.1 24478564 22743553.8 20885917.4 22039884 23747030.3 24501990.5 23837691.2 23619298.3 31245839.6 30240422.5 22214903.9 22425275.9 27395135.1 23357779.2 27166686.3 23770863.7 23862590.2 27143776.7 24161166.9 24987083.5 23625648 23301894.7 18697617.1 19228497.4 22124894.5 21204584.2 20394805.9 17924640.9 21479948.4 21028141 24091655.7 27313255.4 24310492.9 31393562.6 40325370.6 28589944.3 33542526.6 21839986.9 26168834.2 21029732.9 21431593.3 26296218.6 21070137.9 24304908.5 24594492.1 25222662.8 24581892.5 22641878.2 24193064.2 23888937 21855992.3 23161853.1 22485750.9 23614742.4 21407518.8 21086662.5 20370741.8 22327959.4 27997448.1 19048766.1 19462862 19659573.8 21948272.9 21415646 21022192.1 22888083.1 21490369 24246066.3 22672839 21170240.8 23409626.2 21900286.5 25502151.7 26235431.5 23672962.3 20909463.3 25610016.6 22939694.6 19530731 20034022.6 26555139.3 26968992.4 24765027.7 28784540.4 24553243.1 30774088.5 22335557.7 22278776.6 17169422.2 19697880.6 17552005.1 25588561.1 23626223.7 21673190.4 20443183 20031000 23722416.5 24619231.5 21734995.9 23226993.2 24940914.9 24184059.7 25034966.3 26116123 22814377.5 26094472.4 33625699.2 24223837.8 24515540.9 26800921.6 22082417.6 22292464.8 20162432.2 23631682 25430675.2 23781649.3 21552635.8 23627956 23899889.8 24529892.7 15209064.3 24974698 23746805.3 21960288.1 22719458.5 22709304 22288521.1 24901333.3 21936373.3 34559262 33662715 20928966.7 32976149.3 39110971.1 21932875.3 25659438.3 23191506.5 21929344.7 26075135.7 25307454.6 23646046.9 22751650.2 25485901.9 25003176.8 23909901.8 26205005.3 23419346.7 27004063.9 24523613.3 23213770.6 23024017.5 22714891.7 23745374.7 23301466.3 22906695.1 21875420.8 32160352.8 22433500 23619535.5 22662092.8 19181523.9 21365810.1 22184764.1 21158476.6 19487794.8 22491505.9 22154202.3 20808065.5 21216479.2 21174202.4 20725962.9 20270916.5 23619710.3 21415740.8 19815555.2 17903841.6 19831800.1 22132701.7 22420528.9 30696723.3 29704731.1 24014300.3 32698264.2 29499817.8 33301271.9 21313918.3 30590314.5 22440849.1 21697423 25447258.2 19626470.6 16235544.1 16520617.5 17893164.7 22321398.4 23838074.7 21551456.8 22113984.5 22661515.2 21693443.3 22519625.2 22164722.7 20749590.6 23066132.5 23859615.6 32598279.6 26248979.2 21719919.7 21942373.6 24575918.6 22534562.7 21657476.6 21921998.4 22902367.6 20655809.6 20499764.3 21871496.6 15330859.3 23768545.7 23692963.6 22744720.3 23058259.2 24888872.5 23600682 26450645.1 22340574.7 22889729 25438261.6 24658274 23271517.2 150.4905_116.2 - - - - - 150.4905 116.2 4 150.4905_291.4 1044704.3 1591662.5 1506074.9 1745223.3 1582021.1 1553819.2 1456320.6 1117765.6 1441924.4 1672329.7 1007726.3 770327.4 1111138.6 1680991.1 1109800.7 1367762.6 1447130.4 1563088.9 1360542.5 1402955.5 1467228 1315675.8 1928650.3 2268603.8 1914316.5 1124880.4 2218638.6 1955447.9 1808700.9 1612964.8 1849136.5 1154348 1947256.5 1548958 1520022.2 1684331.1 1407825.4 2164402 1600122.5 2024716.2 1503623.1 1742509.8 1179020 1701019.4 1143375.9 2025189.5 1661641.5 2129535.4 2318251.4 1611665.1 861576.8 1931555.1 994161.2 1298279.1 1756888.8 1745427.9 1893454.8 1876882.3 1869870.7 1510785.9 1938104.4 1525744.1 1824260.9 2028373.8 2392730.7 1198978.5 1527707.2 1748767.1 1485554.7 1783035.9 1425209.1 1453983.6 1780937.1 1228421.4 1684484.1 631395.8 1322474.3 1500907 1392371.4 1191913.4 1504967.8 1783233.7 1666446.1 1292074.5 1310837.8 1660550.9 1893491.2 1785569 1448750.8 1724629.8 2106208.1 1378071.3 844818.5 1536446.9 1267467.3 1754756.6 1141752 1583928.2 996937.3 2579418 983259.3 695868.7 992873.6 1429158.6 1133146.4 1355626.7 1653047.3 1636164.6 1555939.2 1595494.2 1565620.7 1817216 1423921 1647208.1 2000749.9 1647610.1 1655063.1 1914974.2 1938859.9 1493103 1421527.6 1599676.6 1355550.5 1523409.4 1460115.2 1671785 1865805.9 1949233.9 2097627.4 1464976.1 1663205.5 1848308 1480743.6 1611188.1 2118535.3 1299643.1 1611041.8 1590345.5 2043494.9 1609736.4 1587443.6 1705707.4 1596795 1691185.7 1755810.6 771121.8 2058975.1 2917453.7 829246.5 1891456.6 1959271.7 1812547.9 1445853.4 1921445.7 1628793.6 1413038.6 2460557 1280035.9 1477326.4 2092585.3 1827901.6 1720146.7 2196969.7 909628.2 1583168.9 1889641.4 1174666.4 1394197.5 1832969.7 1067153.2 1185501 1752891.2 1329977.1 2057323.9 1544143.6 1442252.9 1579813.9 1758779.9 1798391.7 1647361.1 1736538.7 1267298.3 1757442.6 2067406.1 1061495.3 1267741.9 1692303.6 1296501.9 1794159.7 1486302.9 1598122.4 1476051.6 1477723 1968043.3 1259828.1 1696204 646851.6 1409394.4 975694.3 1358436.4 747202.4 995347.4 1667196.5 1250885 1514891.2 1312715.6 1241409.3 2060482.6 1861173.7 1158144.4 1765504.5 900056 1627351 1848620.5 1657030 2078396.2 1960841.2 2038009.6 2183176.9 1735450.7 1370291 1651249.5 735462.7 2017356.7 1620509.9 2011298.5 1119950.9 1753418.6 1853716.7 1411851.1 1301416.1 1689492.6 1591854.8 1527899.3 728434.6 1370736.1 1720500.1 1710751.5 1819803.7 1487436.8 1415929.1 1191807.4 1522034.9 1580526.9 1579050.4 1480478.6 1823397.3 150.4905_291.4 - - - - - 150.4905 291.4 4 150.5279_114.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2971938.7 0 0 0 0 0 2198380.7 0 0 0 0 0 0 0 0 0 0 1748337.5 0 0 0 0 4002684 0 0 0 3121424.9 0 0 0 391799.9 3761541.2 2196890.3 0 4120355.1 0 3038431.2 1624307.8 377735.1 3144897.5 864686.4 2993519.3 0 1999579.5 0 1915533.7 0 0 1995816.1 1445417.8 3345606.2 998774.1 0 1053830.5 1055404.2 0 0 2274591.3 0 0 654223.7 0 0 0 1711186.1 0 0 0 2027579.8 0 3912607.3 0 1002162.6 4935050.5 2288293.7 1378027.2 0 0 0 3358748.4 0 2960792.9 1020743.7 0 0 1020383 0 0 0 0 0 0 0 0 0 0 1198792.6 1544201.2 1705743 0 0 0 0 0 1939498.9 0 0 0 0 0 0 0 1071200.6 0 0 0 580251.4 0 0 0 0 0 1143469.2 0 0 0 0 0 0 0 0 1485053.7 969605.5 0 0 0 0 1386353.7 0 0 0 0 1684085.8 0 1537667.8 1653167.6 0 0 0 3380526.9 1387638.5 0 0 0 0 0 1183303.4 0 0 0 2895509.3 0 0 1063651.7 0 0 920254.2 0 2428381.4 1036094.2 4964986.7 4199446.3 1593372.2 1407052 1933459.7 0 0 1468688.2 2037024 1576459.6 2595134.4 0 0 0 2668583.5 0 1330999.5 0 1121428.4 0 1048829.6 0 0 1390654.9 3178976.3 3169729 1507241 1762296.2 0 0 0 0 0 1120404 721790 0 0 0 0 0 0 0 497364.3 0 0 0 0 525028.1 0 150.5279_114.7 C01236;C01286;C04442;C06893;C20668 D-Glucono-15-lactone 6-phosphate;6-Phospho-D-glucono-15-lactone;2-Dehydro-3-deoxy-6-phospho-D-galactonate;2-Dehydro-3-deoxy-D-galactonate 6-phosphate;2-Dehydro-3-deoxy-6-phospho-D-gluconate;6-Phospho-2-dehydro-3-deoxy-D-gluconate;2-Keto-3-deoxy-6-phosphogluconate;2-Dehydro-3-deoxy-D-gluconate 6-phosphate;2-Deoxy-5-keto-D-gluconic acid 6-phosphate;6-Phospho-5-dehydro-2-deoxy-D-gluconate;DKHP;3-Dehydro-D-glucose 6-phosphate M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H Multiple InChIKey=IJOJIVNDFQSGAB-SQOUGZDYSA-N;NA;OVPRPPOVAXRCED-WVZVXSGGSA-N;NA;NA 150.5279 114.7 4;4;4;4;4 150.9324_55.2 34428132 27229232.8 24608503.1 26119169.3 30510464.3 35649973.8 31611640.6 31076489.4 31033755.6 30681314.4 28011652.6 26194662.4 29488231.6 34683544.2 29422730.1 35666122.9 32262446.9 32463490.7 32087293.7 33062993.3 31468223.2 33838122.8 29893885.5 30060969.1 32681546.9 25163026.2 23602616.3 28517950.5 31904137.6 32723182.7 30542752.1 32772890.7 30692591.3 25401411.8 37897506.7 29898611.8 27927840.6 34671557.3 30880481.4 29049535.4 31563578.2 33621580.9 29037021.5 29448485.5 29790377.9 32349926.8 31731127.7 29103217.9 24488865.3 24099714.8 23164787.3 27833782.4 28390160.4 27332481 29226433 30205505.8 31429023.8 29752709.5 36078582.9 32776016.7 33235572.6 29848361 33320479.2 30340116.2 34327739.8 35024090.8 34214500.6 30616102.7 34606775.5 33029369.2 29116247.5 30150131.8 29035645.1 32339063.5 26857925 26534389.6 31023355.6 29907253.4 29333491.8 30113366.3 30683556.3 33513508.2 40609479.9 30483391.6 32861734 29251497.2 28828206.6 31360811.3 29571421 28757325.2 31920870.8 30430370 26467155.9 32720052.1 30527296.2 28859186.2 28497660 25721921.6 23418821 19028856.5 25280853.6 25109124.6 25080402.2 31234031.9 29840006.2 28334660.7 30292606.9 29281339.4 30184667.3 32591092.4 33251080.3 31105487.2 30474887.8 30496752.5 31763209.5 29873369.3 31012692.6 29271152.8 29544844.7 30509420.3 30772914.3 31311129 29912134.2 25588794.4 30837686 29384762.3 33756799.2 29856859.5 30440130.9 28579476.3 28724895.6 28469251.8 32584026.9 30942931 29430896.4 31643901.9 29907190.8 49320367.4 29592737.1 30699464.4 30627872.7 31193383.5 30647692 28459101.9 33324538.5 34109152.5 27276489.4 26906424.6 27663791.4 26389003.3 30582215.2 16833652.1 28084593 28374424.6 27843595.2 31632413.8 28580425.3 26293695.8 25067748 32791184.3 31849909.4 30944435 32329928.5 30333183.3 32217538.8 37789039 32099791 31425347.9 31072324.9 33898419.6 31469881.3 32363873.7 31855696.2 27121360.1 22157207.9 32155994.9 30988406.5 30879442.3 31019568.4 33607469.5 31285489.9 29846455.5 28164291.2 30008713.8 31192574.2 29951445.6 30827354.8 28403919.9 30968008.9 31353298.5 29631737.1 30412441.6 30574997.1 28614977.7 33567746.1 33597536.6 33506041.7 30600583.7 21883163.8 26239360.9 25959642.6 26525940.6 31651386.1 33713906.6 31953355.9 31545715.5 33386582.1 32043777.8 31332410.1 30166250.2 32576578.4 32367875.9 31743813 30691864.8 29251264.9 32049122.9 30743336.5 30801387.7 29005256.5 30645938.1 32074079.5 31908200.9 26623534.2 27127156.7 31568521.3 31383099.1 33689176.1 31029866 28736568.8 29847987.2 30164128.8 26728128.2 27445166.4 28299690.7 46672451 30046580.8 28969917.6 31089424.9 31767551.7 31474671.4 30519411.5 31284111.9 29718724.9 24662951.5 23445857.5 23880198 29885448.4 150.9324_55.2 - - - - - 150.9324 55.2 4 150.9769_28.8 3214045.6 6692996.1 4562434.1 1925379.1 278625.3 199087.1 2040071.5 1322381.5 1663331.9 0 0 1794796.1 521992.7 88218.6 2009228.3 1344714 581417.6 5025160.4 2255361.5 830890.5 555132.8 4192895.3 1729639.2 574712.1 470838.6 4654943.6 5278208.3 2698134.4 3179696.1 1811262.2 307426.5 2950140.5 597639.3 38410.4 4768199.9 686743.1 443214.9 782983.4 2225981 1866864.4 534345.7 1273229.2 1594092.8 347037.2 308643 756705.9 768277.4 1366479.9 5840993.4 4073844.9 3783894.5 5955117.9 75548.5 845813.9 0 1888326.1 1373602.4 3945204.5 2754036.5 1981988.8 160282.1 1223298.1 1790724.4 594764.3 1555868.7 1260270 2092454.3 924750.3 885187.5 1635541 0 849867.5 1245462.7 2689147.5 8033495 2863326.1 2036465.3 1517687.6 1093885.8 317060.6 1453826.2 1466582.9 3554465.7 4251530.3 1198707.8 717840.3 0 1132387.2 2289530.1 991236.2 1367284.1 2054311.4 3045036.5 3902 684139.7 2649098.8 1682996.9 2994658.1 828029 7995659.5 3703813.6 1218430.9 2940158.3 4785043.4 83981.2 1881084.6 2793038.7 1073180.5 63991.6 2802216.1 2185838.8 47848.4 912885.9 814991.1 920268.7 45686.8 4515.2 18394.7 2875001.5 36372.2 21177.9 51585.9 23163.1 2521764.6 878877 1366734.5 152707.2 3865599.2 1267402.3 1912987.7 57725 651123.7 37374.7 40739.6 3093326 1286850.1 1585100.4 6364863.2 2262777 2571507.8 24233.9 2529879.3 2221324.6 1689372.9 3702089.8 4326615.6 4756267.2 0 2917107.3 6938784.6 3217476.8 3022116.5 3176135.6 0 329941.2 320864.2 256152.5 1067734.8 1211252.1 299999 307093.8 3857037.7 0 1477532.3 0 295673.8 2286392.3 260593.3 260079.8 274616.7 2491532.2 2968804.8 252776.7 2589128.7 1217002.2 511928.9 267065.3 276747.6 255805.2 4234620.9 3783496.8 281306.7 628618.1 1724057.3 1494000.2 4238657.2 245923.1 2153723.3 288263.8 2248023.5 270404.5 3276985.9 759466.4 280644.6 301952.6 2046623.8 4055179.6 2817147.2 5373923.1 2774096.4 3095377.1 3444700.6 421099.4 370692.1 367276.2 370270.5 404713.2 368404.1 388772.1 3094040.7 3372531.8 393703.9 379297.9 1366506.8 391074.1 2351788.2 1844721.1 1522800.5 1157480.6 1597906.9 3089600.2 1561490.3 4204081.4 3181806.2 1357274 0 415652.5 367358.7 1604426 385282.9 2731635.5 6900696.1 399318.9 2667093.8 402524.9 631914.3 1300691.2 407960.2 564605.8 406102.7 360147.8 609096.3 3613275.8 5294496.7 1807158 5706395.6 461062.7 150.9769_28.8 - - - - - 150.9769 28.8 4 151.0013_98.4 880834.6 3937961.2 3133574.2 3063362.2 1162292.3 2452462.9 869636.5 690512.7 809492.9 807390.5 807281.3 659654.6 472618.2 527725.1 808911.4 465619.3 676943.1 841467.8 589163.4 707958.4 840194.6 720459 436039.4 734079.2 555747.4 3438527.4 3149452.8 361908 871279 511132.3 701870.7 405820.2 1397372.3 591939 852170 637327.6 681772.2 621864.4 695269.7 517581.8 754585.9 591443.6 842689.9 639641.6 964539.7 1177069.8 1062217.3 760880.6 1805299.9 1771429.2 4277525.9 4747386.2 4114267.8 3733566.2 650239.8 683846 829088 824452.2 706603.4 689653.2 822721.3 686447 824230.8 718286.9 1024125.7 785590.2 658986.3 634457.4 721933.2 947248.4 565327 630787.3 726923.5 745411 3294505.9 3371150.1 720245.8 937745.2 753893.9 738130.3 688191.1 1036061.8 981208.4 764216.6 682023.1 714643.9 651644.2 701914.4 1015188.3 558209.6 756037.8 625218.8 469778.7 593098.5 860710.9 808780 682037.8 2026477.4 2070264.6 3588042.4 4102352.8 2449272.4 2589182 1144857.5 822274.1 719533.1 876924.8 721482.3 870668.7 1136777.2 1086289.8 1176654.5 1009391.7 927164 1038917.2 822523.7 754882.2 677519.2 689783.9 689673.3 756090.3 847508.6 702160.4 2203677.3 933121.9 670917.7 965959 775811.3 704645.1 784062.6 537210.2 676223.2 681007.3 887279.2 471762 540891.8 613738.6 249005.2 641618.3 931545.5 856680.7 744540.5 939464.6 685374.9 920090.1 1193733.3 3815165.1 3387981.4 5525170.3 3016719.8 3589164.4 376628.5 440520.1 481036.3 583865.4 411804.7 441050.1 905590 529694.6 689340.7 716136.7 936937.8 524673.3 637585.7 617556.6 1373189 622554.6 690597.2 1069804.7 884849.4 871091.3 1087537.2 726393.5 4567551.6 642575.6 673289.6 1122022.8 902248.4 992048.9 1154881.4 1132002.5 984373.5 667002.7 933541.2 825553.2 987948.3 1038707.6 683360.4 1303707 724944.5 949010.3 823283 959548.3 1038400.9 798692.1 821534.2 3060790.2 1362399.5 4689145.7 4772517.7 2859875.9 2937362.5 993715.9 836143.9 1231229.7 1186651.2 954436 976186 1041971.3 731132.3 1099490.5 1023953 325043.5 953946.8 971365.5 1009356 1030068.9 1283351.3 754234.9 1035047.6 1057615.7 1030052.8 4407780.3 4013781.3 942551.3 979574.9 759777.3 781585.7 619681.6 612749.9 624462.2 376618.4 557766.8 533055.8 462173.9 450765.8 732357.9 867147.5 496886.3 463349.4 418055.3 463597.2 629429.8 1182207.6 959547.5 1641241.9 510423 151.0013_98.4 C11214 Thiocarbohydrazide;13-Diamino-2-thiourea M+2Na-H Unique NA 151.0013 98.4 2 151.0053_154.9 2571983.8 1690908.5 2000701.1 1996779.1 2772453.5 2840676.8 2355543.7 2937261.2 2938083.9 2565649.4 2773099.4 2897668.2 3097238 2806821 3175146.4 2657213.7 2395266.3 2017914.8 2859317.5 2753872.6 2805578.1 2791131 2764963 3257047.6 3181257 1978551.2 1975842.6 2910504.5 2791951.8 1378701.9 3249388.4 2743251.5 2417578.6 3039818.1 3073259.4 3064764.4 2834397.5 3462068.9 2844904 2345410.8 1852675.1 2741649.6 2569945.8 2185975.6 2405921.4 3087881.4 2582280.3 2774617.7 2181881.9 3148262.3 1132958.8 0 3068637.9 2487169.9 2569364.1 2163916.8 2445854.6 2777479.7 2452478.3 2121577.4 2918798.7 2394009.1 2891116 2137230.1 2977004.9 2420060.3 3011234.7 2734636.1 2545478.6 2991402.8 3204538.7 3268540.6 2478502.2 2642964.6 3319530.4 3180527.6 2403184.4 2391366.2 2726502.6 2571395.8 2896836.9 1386968.3 2517586 3442936.7 2695759.2 2604288.3 2918217.9 2673543.2 1915745.7 2408854.5 2688977.9 2236056.4 3371463.7 1961982 2504018.9 2735407.6 2543868.3 1013869.3 3225500.2 0 1471182.8 2232849.2 2341885.6 2552181.1 2443481 3109709 3161848.8 1651283.7 2833201.4 2893462.4 2771819.2 2840378.3 2979749.9 2415709.3 1970613.7 2915667.5 1949601.7 3127019.1 2686988.5 2090961.5 2157550.5 3079667.2 2883887.2 1730059.6 2600937.2 2816663.9 2733152.2 2422933.3 2860705.1 2085536.7 2749871.5 1773540.2 2373542.8 2010444.9 2778953.8 2840256.9 2571605.4 3417152.9 3196306.4 2796580.8 3111497.7 2880124.6 2421913.4 2226509.4 2902385 3053230.3 3956256.5 0 2632074.2 3007592.9 1768866.3 2965435.1 3078867.8 2733463.2 2806718.8 2534058.5 1663778.2 2688481.6 2696190.2 2859330 2178853.5 2640250.3 2487591.3 2296223.4 2296633.6 2755919.2 2392008.3 2285080 2908791.2 2791797.8 3116191.4 3249351.2 2669145.1 3854784 2892624.7 3363615 2934227.7 2207461.6 3373212.3 3180524.8 2305900.2 3173725.4 2267381.1 3148235.2 3152036.3 3087619.5 2007199.5 3260713.4 3026943.5 2345789.4 2993249.8 2495335.2 2975238.1 2145044.3 2282108.2 1444447.5 3044637.1 2888434.3 1827293.1 3148833.6 1775496.8 2624922.1 2907947.1 2695195 3180497.8 3074306.8 3492310.6 3338082.5 2591170.3 3238928.9 2691198 2103246 2916227.5 1820125.5 2940012.2 3134406 2713805.3 2905782.1 2729977.7 2959235.6 3278658.7 2388299.4 3627970.6 2785424.5 2481131.5 2995745.1 2687435.9 2711399.4 2151654.1 2891841.1 2237812.6 3099133 3378157.2 2234867.4 2289021 2923661.4 2312169.5 1763433.6 2606712.4 2611270.9 2160811.4 1819855.9 2462256.1 1729313.9 2715984 2559929.4 1815391.2 151.0053_154.9 C14872 Thiodiacetic acid M+H Unique InChIKey=UVZICZIVKIMRNE-UHFFFAOYSA-N 151.0053 154.9 3 151.0235_105.1 0 4470042 3068438.8 2765367.7 1055529.6 0 644194.2 1100043.4 742587.8 0 0 908498.8 283256.3 618912.6 468537.7 179130.5 673832.3 1555359.2 490864.8 9089679.4 1003968.6 442080.5 1192417.7 2323777.7 781226.9 4018164.6 3263161.5 335775.2 1584185.5 868805.1 185749.9 762483.2 602530.5 556748 614868.5 483301.4 795105.9 790910.7 625969.7 0 718978.7 693367 794993.5 0 1169251.9 994746 1656231.4 1854434.7 1837558.8 1885312.9 5066511.4 0 0 0 854887.1 827998 1143886.7 1051709.9 1001125.7 738775.2 878677.1 1878106.8 1100888.4 1270761.3 1485945.1 8291063.4 0 921948.2 924701.6 947941 0 567342.6 930192.9 954891.8 9030884.9 5552903.4 951183.7 1112017.1 1018265.2 968674 908046.6 1372141.9 1407247.7 980183.8 910689.6 884124.6 829167.7 1077187 1146728.9 747281.5 870683.5 741961.9 602356.4 0 969243.7 895866.1 901280.5 2375646 1881004 0 8780283.3 2937340.7 2369678.6 0 768741.3 654639.2 1718659.9 656283 975882.8 983339.1 834824 918768.9 1261989.9 644607.9 1031844.4 0 1038700 942543.6 1215779.2 598068.4 873357.4 0 687198.4 2128749.6 1026332.2 657905.4 1265414.8 767243.5 1906187 1119822.3 0 0 1236330 1049270.5 0 751489.4 869133.9 0 1254743.6 1080337.5 916579.4 1080195.5 952852.5 1027922.4 1184583.9 1510509.6 0 6363433.1 7588463.4 2081069.1 0 0 304281.8 0 0 0 626325.9 1045492.8 823071.9 1263894.2 1655058.4 1940510.1 0 195741.5 1199578 1682076.2 0 1059657.4 1943661.4 1340223.8 4068379.6 0 0 2980627.1 1070949.6 855195.1 1779293.3 361174.2 1111344.4 1591436.4 1302383.9 827721 1504878.8 1175702.5 901060.6 653874.8 1280374.6 330411.6 1736459.1 806371.8 605734.4 817136 755833.1 1137302.6 0 583045.2 4009413.8 779983.6 6848776 6656241.2 3298710 2807061.7 2371420.9 981834.8 838685.5 0 717470.7 2150692.9 772598.8 0 1254335.1 1407102.7 2717835.7 705969.1 830620.8 727728.4 843182.5 771052.6 484814 453606 2241554.7 359336.6 6136781.5 4644143.1 2156749.8 1079657.5 2035057.9 821134.1 3927024.4 641035.7 0 412519.3 1436776.1 367663.9 1107487.6 878686.4 466111.9 412759.2 520984.3 937913.5 235639.5 431954.8 247694.2 1478922.8 1259153.7 2399077.6 223476.1 151.0235_105.1 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 151.0235 105.1 3;3;3 151.0288_24 0 17406193.5 59018919.5 55482158.6 0 0 669080 0 0 0 0 0 0 0 0 0 0 0 0 0 272509.3 630705.8 0 0 0 62539231.7 62531608.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 61792222.3 63420788.6 22836109.7 16579713.6 57409409.6 60100262.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 63731756.6 62365776.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317829.1 62585697.2 59633308.8 20534103.3 17849416.6 63437049.3 60320621.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 57143854.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 61485782.1 61194759.1 20786311 20453754.6 63067245.3 61874851.4 1507950.5 1366534.7 1296160.9 1296604.4 0 0 1415331.3 1314741.7 0 1371569.4 0 0 1264437 0 0 0 0 0 0 0 0 65180098.7 65815272.3 1311170.1 1323551.7 0 0 0 0 0 0 0 0 0 0 0 3924978.2 0 0 0 0 0 0 0 68343682.9 57117958.4 24847738.7 26263086.5 71620225.5 68741318.9 4633067.2 0 4439766.9 0 4478020 0 0 0 0 0 4478341.5 0 4441269.5 4439015.8 0 0 0 4471957.6 0 4540672.9 70781842.3 73162993.4 4531787.5 4473985.9 4513603.3 4511084.9 0 0 0 4449146.4 0 0 7037626.9 4444319.3 0 4448426 0 0 0 0 0 68650477 71646902.4 28382277.7 4690025.7 151.0288_24 C10986;C16199;C17927;C18565 Procymidone;5-Sulfosalicylate;Sulfosalicylic acid;Thiazolylethylamine;2-(2-Aminoethyl)thiazole;Glyphosate-monoammonium M+H+NH4;M+2ACN+2H;M+Na;M+H-2H2O Multiple NA;InChIKey=YCPXWRQRBFJBPZ-UHFFFAOYSA-N;NA;NA 151.0288 24 4;4;4;4 151.0353_98.4 365419535.6 1422909162 1044049136 1101909223 390368013.6 300131385.6 345320482.9 250462913.5 362269932.6 320440673.7 303472365.8 251705920.6 204820857.5 240565741.4 344157168.3 223780455 339488927.1 345086154.8 296121022.5 259770968.2 340461823.1 267094064.6 225768911.3 339832145.6 238242537.8 1309372152 1296501401 191756443.3 421792116.9 264610921.6 297042041.9 240393205.3 354652879.6 368324784.5 423272080.6 318008527.9 351850046.1 295706895.2 334996363.9 226155426.9 359057352.7 293861044.6 357387539 274137922.3 428082474.6 481075080.9 503404609.9 353439081.9 828136810 802666039.7 1784307709 1763227226 1557728024 1573238322 301512774.4 290322995.1 354077243.6 367915399.9 305501292.5 290310190.7 380787489.6 321696878.7 386301294.8 329560313.6 459780801.9 372482815.4 308716728.4 274728697.5 305648869.2 388273955.9 249431109.2 276668009.6 320806030.6 341892034.5 1305655541 1292507497 326572114.7 437262399 343872139.9 337410856.8 329787844.9 437262470.4 464620522.7 388208091.1 298207215.8 323090986.6 294123353.6 298833688.6 322685783.2 237584957.9 333071212.7 284666609.4 223624360.5 275981799.6 354451393 340436499.6 315759659.3 725166077.2 725103398 1227839425 1499169166 960090711.9 947209012.7 317210603.3 297757353 283245984.7 342290473 299858495.9 326659873.1 348998359.5 370401462.1 418651015.8 364478697.5 342991007.9 380450635.3 314695870.1 311944790.2 263332397.4 293262679.5 263504459.5 316219790.3 359429702.9 321688968 769211685.5 385085195.7 296719230.1 411186218.4 348794127.2 318802690 347369701 231010448 303802994.8 303227548.5 390732456.3 229644252.6 296791795.5 315901206.4 413482147.2 274478896.7 400492209.1 378848495.6 332850649.4 389846123.3 311057035.9 398651756.9 496950849 1312331286 1224421044 2205868475 1096098220 1280963443 181926884.4 191984876.6 190904732.4 250598137.6 177279136.8 188171537.1 339740852.3 235652727.8 280666524 246920432.1 357779973.6 258767353.4 280752497.7 218000561.6 533374752.2 303493268.9 307399603.7 471643004.6 329448439.1 369876324.1 469367346.5 319930782.2 1908535577 320235904.3 319335085.1 398315904.2 407897140.2 404110704 501105837.9 480618246.1 412009667.2 305623237.6 362731193.5 373012560.8 373330480.6 436386548.4 308424395.9 504167327.9 305981502.1 423161909.6 348144392.4 388207691.2 394882517.3 334625704.2 389815470.7 1048306345 512333223.1 1618253587 1824409545 1024146049 1061759530 413156208.6 324374465.7 426548920.7 413801645 311195749.4 327975635.8 429765483.1 290493515.2 366824487.5 406226017.9 111919703.9 314931475.4 342105364.4 397029925.3 328020059.7 385530997.1 247351444.1 313286580.4 355235434.5 365337632.1 1588019786 1440952621 394663245.2 412594073.2 370927727 366962684 295160000 320145060.9 318839009.7 184218842.6 257076212.9 311141151.5 285384616.5 231060587.7 393119684.1 463322702.9 273223168.7 291571498.1 198646782.9 220696697.4 321505686.9 574798854.5 501146895.7 760228288.8 323904044.1 151.0353_98.4 C19302 Thioacetamide 2M+H Unique NA 151.0353 98.4 4 151.0391_276.6 2874155.9 1810847.3 1912884.7 3129713.9 3410367.4 2356235.1 4298392.1 4055566.9 3665909 2776822.7 3573744 3826602.3 3458999.7 3323280.9 4282938.2 3186823.6 2916463.6 2719532.3 3327332.3 3652286.6 3101972.4 3577093.8 4525924 4151518 3326788.7 4134971.4 3596832.7 4323949.7 3397075.1 3056987.3 3246893 3219214.3 2935697.2 4182308.8 4548518.3 4717439.6 2158292.6 4212685.4 5324656.4 3821008.4 1941319.6 2183714.5 2749412.6 4533344.4 5603994.6 5818553.4 4189252.5 4099269.1 5137062.9 4716205.8 2882039.3 2390878 4086625.1 2891391.4 3472887.6 3359023.5 3467061.9 1980086.2 4557634.6 5036223.3 3211561.3 5405353.3 4279684.6 5519549.4 5010955.5 3926098.4 3143721 5760994.3 3667047.5 3432798.6 3217346.9 3442434.3 3559292.2 3148118.6 3660883.2 2866590 4246735.5 5369481 2779609.2 3106501.8 3818411.2 6161510.4 3131888.3 4066709.6 4851187.2 4332267.9 2931329.5 3269220.7 3571016.8 3736588.3 4408641.5 2421961.8 2989712.9 3190632 2680754.4 3659959.6 3727801.5 3178771.4 3142256.3 1861969.7 2301703.4 3328588.3 3084648.6 3366473.4 3408842.3 5025103.8 3854319.5 2412294.7 2491381.8 3596064 3058718 4938648 3652173.3 4269423.9 3621246.7 3426080.6 3736332.9 5099250.5 4415795.3 2104425.5 3973697 3143644 2577312.5 2554132.1 2529104.8 2702300.1 3493138.7 4250543.1 4290683.7 4936759.8 4873069.8 3399280.2 2729780.6 3815242.8 2958584.4 3573492 5522321 4501143.1 3817830.4 5137666.3 4634021.3 3779521.3 5008309.3 4468620 3064381.3 6091064.1 5035589.7 4515329.6 2726934.5 2527205.1 2943142.8 2817487.6 3963936.7 4499829.8 3891173.8 3892264.5 2925655.2 4880349.3 3229257.3 2880071.4 3698122.4 3017430.4 3503781.6 3136059.3 3129317.3 3833995 1588914.8 2505202.1 4602138.9 4984663.1 4822434 4347430.9 5046097.7 4330668.2 3894717.3 3900931.4 906855.6 4119063.4 3204581.1 4086625.3 3864274.7 3947362 4054579.7 3558568 4724047 3722948.3 5667883.2 4442156.3 5860296.4 2485616.8 3596221.6 4445440 2518766.8 3317411.3 3679395.6 4553253.1 3311815.3 3591713.8 2014575.4 2415987.5 3711274.9 2406794.2 3173197.5 4382536.3 5144652.7 3231098.2 4823747.6 4592990.7 5633170.4 3591042.6 4014962.7 3768555.5 3034970.2 4385224.2 3607908.3 5286809.3 4049592.5 4572679.3 2279774.5 3819897.5 3660618.4 3394023.3 3532825.4 3113450.4 4120804.2 3071994.4 4828100.3 5748356.6 5579054.9 3783526 2444904.6 2598813.5 3431824.1 3911477.8 4017325.5 3902620.8 2430138.6 5611088 3368487 3300011.3 3147211 3188703.6 4315748.2 3520700.8 3440204.9 1710275.8 2872408.4 151.0391_276.6 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 151.0391 276.6 3;3;3 151.0478_77.2 17806110.4 9989729.4 14715087.1 14953271.4 21037107.7 23048230.8 24968421.4 24041854.5 22862956.6 14391215.6 19632904.1 12374373 11656739 20095717.8 25156516.3 23197321.6 20554705.6 27504097.6 17371269.3 24416368.4 21967238.6 23386135.4 22068765.9 18948907.3 25159073.2 17057184.9 16845523.4 16589032.2 25721753.9 17102683.6 21405959.9 22020200.4 20215948.4 20175976.7 21617666.4 19254629.8 17287621.6 25630125.7 25401760.8 12314440.7 12623662.5 12599530.4 23008912.3 23186141.6 18603451.5 26407182.6 25043782.7 19209845.6 13545449.3 13487335.7 11595229.5 20186204 21344408.2 23679942.3 19178313.5 19428803.3 13019168 14493905.7 17922088.8 16017051.9 14996104 24080736.3 22968776.4 18748901.8 15796044.7 27454209.5 21435878.6 21159749.9 18295894.1 30190607.7 15862490.7 17195088.5 20716078.9 29266291 20431853.9 18169067.5 19842182.3 23774230.3 23302224.4 25877441.2 11395288.4 29483884.5 25654133 18943865.6 21521562.3 20136459 18425245.6 13479744.5 23849961.1 18128509.4 25589308 12156590.8 18516247.3 21699207.5 16712315.8 21467515.8 22350293 11633939.5 13638569.5 20253281.5 16159337.4 18466036.7 14821027.8 24588591.7 18910655.5 18264386 19732178.2 14437508.5 21363582.7 23027447.2 16748926.2 18900272.4 17308308.9 19119266.1 21233782.4 18024776.6 15532586.4 17970127.1 19077563.7 19961095.7 16062956.2 20918891.8 19944492.6 16689955.9 21108321.8 19637891 44119540.7 19412731.1 18004286.7 18776481.3 19570237.9 14460956.8 26768020.5 18032381.1 19752453.9 14946075.3 18894576.1 34312847.4 21140921.6 22171609.7 21037530 17634083.9 15514109.1 18961544.9 23742021.1 26269971.2 22448513.1 24177255.7 24155164.6 13525712.7 26664933.8 5532878.9 15096026.6 13703374.1 24582489.7 15344327.7 19388006.1 17732806.1 14951451 23151906 20532324.8 20937562.5 15556130.4 19063615.5 15150061.3 26012987.5 19635388.9 21048898.5 20373462.7 23904904.2 20201667.7 20479830.8 15521518.7 21389250.5 8157429.1 19247816.8 21156645 28450547.5 24413483.3 32945817.5 24493536.3 23936315.2 20568274.2 20599803.8 21772132 20210980.1 17011166.3 19428366.1 22449027.8 19172438.5 17344640 22040598.8 13730877.6 21546548.4 16771689.8 20833336.3 22372907.2 19487930.3 12758563.4 17559880.5 14320437.4 15316410.5 22790927.9 19627238.3 22947699 24537566.7 22357925.1 24086712.6 24642540.4 18415107.8 21263760.2 19841659.5 17852427.2 25283580.3 21325015 20002189.1 25399917.1 15477433.8 21173014.9 24901487.7 23649776.5 26203226.4 17107355.8 15330160.2 22235320.5 18756581.3 19388703.1 21284804.7 18055031.4 15451501.2 13742761.6 14895730.6 20786259.5 16208537.4 41868968.5 17869765 16810515.5 20705466.8 13827971.6 20938306 20505784.4 20125740.9 19452148 16697775.3 14048749.4 10065871 17582848.4 151.0478_77.2 C04812;C11351;C13414 1D-1-Guanidino-3-amino-13-dideoxy-scyllo-inositol 4-phosphate;N1-Amidinostreptamine 6-phosphate;1D-1-Guanidino-3-amino-13-dideoxy-scyllo-inositol 6-phosphate;Sodium 3-ethyl-7-isopropyl-1-azulenesulfonate M+2H;M+2H;M+2H Multiple NA;NA;NA 151.0478 77.2 4;4;4 151.0555_52.8 0 0 0 0 339349.9 460535.9 724801.2 1017482.2 3504402.5 0 0 1456622 376921.1 548527.8 2120237.5 354043.8 410663.9 383912.7 3580147.3 3693323.1 411296.7 807800.6 361589 0 365025.6 0 0 0 1805670.8 0 529406.3 1026364.8 247316.1 294609.7 388459 1082263.5 5211328.2 398538.9 914938 349986.9 418429 1459494.4 1155088.7 375861.6 354184.9 375457.2 770028.4 444049.1 0 0 0 0 0 0 224612.2 273990.3 1226711.1 2453317 118112.1 401702.6 463484.6 1414308.7 96414.4 103396 2445476.4 0 243128 0 2159118.7 3921158.8 349650.6 0 1659196.2 332722.6 0 0 1840809.7 322519.1 303394.8 317245.1 244210.2 0 0 448377.5 2539039.4 424795.2 689950.8 297708 501059 0 137763.8 0 0 1242573.5 288859.1 3618553.7 125663.2 0 0 0 0 0 0 0 0 223980.6 575617.5 0 3031494.5 349165.4 273749.4 300432.7 4058492.7 2434466.4 0 245678.8 127697.5 237460.4 247309.3 357196.8 2440973.1 2095321.8 445599.5 0 1636603.8 452031.1 0 355248.9 214473.5 2360637.9 1174620.1 0 1584704.1 410446.9 223830 0 282333.4 0 467803.1 422775.1 3850844.6 239486.8 468987.9 251620.2 238939.7 331368.2 0 0 0 0 0 0 254259.3 0 0 276441.6 285703.7 1394299 258968 277451.4 383201.2 542505.1 0 483017.2 2257540.1 0 409497.3 268074.4 424707 870302.1 360613.4 3708684.8 303231.5 0 0 4763260.8 174334.5 401687.3 253739.1 342298.4 1298284.7 0 2663062.8 441726.2 478011.3 0 2016985.2 293736.1 534966.3 2499317.6 408530.8 2352508.1 344594.4 756880.5 0 0 0 0 0 0 0 0 285088.8 588090.3 315883.7 378095.5 239083.1 2290382.3 2648393.9 0 1575432.6 281625.2 728546.2 407363 234463.5 334832.7 573205.9 664510.6 0 2382556.5 0 2446126 0 0 360591.8 545027.8 178224.7 357240.7 354734.5 2675880.3 324919.4 344433.8 2298863.4 335955.3 0 819688.8 311452.3 399083.4 1584312.9 968557.9 5561753.8 396883.2 816463.1 0 0 0 195072.2 151.0555_52.8 C02526;C03209;C04167;C07729;C08398;C08448;C10310;C13014;C14297;C15075;C19375;C19750 Biphenyl-23-diol;23-Dihydroxybiphenyl;3-Phenylcatechol;22-Dihydroxybiphenyl;(-)-trans-Acenaphthene-12-diol;Dibenzofuran;Diphenylene oxide;Capillin;Eutypine;4-Hydroxy-3-(3-methyl-3-butene-1-ynyl)benzaldehyde;Chimaphylin;Chimaphilin;1-Naphthylacetic acid;NAA;44-Dihydroxybiphenyl;44-Biphenyldiol;3-Fluoro-1-(4-hydroxyphenyl)-1-propanone;Coronene;35-Dihydroxybiphenyl;35-Biphenyldiol;5-Phenylresorcinol M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-H2O;M+H-H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-H2O;M+2H;M+H-2H2O Multiple NA;NA;NA;NA;InChIKey=RAZOKRUZEQERLH-UHFFFAOYSA-N;NA;NA;InChIKey=PRPINYUDVPFIRX-UHFFFAOYSA-N;NA;NA;NA;NA 151.0555 52.8 4;4;4;4;4;4;4;4;4;4;4;4 151.0578_52.8 811003.6 0 503207 593880.8 977512.2 1184519.4 1064931.8 1313803.1 1455610.2 1317135.7 5514038.7 848163.4 770086.4 1345368.9 1231800.6 1088166.3 1177679.8 1153489.4 1746785.2 1161695.4 1058145.4 1355735 979297.7 689235.2 1169239.6 6452533.4 466535.2 469462.9 1291319.1 2324837.7 1543670 1084466.1 785471.1 880960.2 1204948.8 2240278 960880.2 1084438.2 1436153.8 975157.4 987649.5 821152.8 1017606 1185029.8 1090718.7 1204695.3 1362958.6 1304821.8 439170.5 499142.3 2639765.6 0 0 6687195.3 1443100.9 878512.2 1198565.1 1492548.5 855380.6 1150034.1 1212631.5 1629749.2 631079.6 3513447.4 1150134.7 1903026.6 1083979 1020575.1 588805.6 844550.7 1596238.5 780024.3 1159585.4 1221786.7 0 3454458.8 765521 1191751 1012474.5 752202.6 688177.2 949789.2 2173653.8 741914.6 1491668.3 1175977.8 1562275 857182 1213192.4 495055 962230.6 732678.9 669865.8 736883.6 831651.2 864367.1 816158.2 388823 2395627.8 0 2865765.9 440135 3255616.5 837816.3 786928.7 5897672.3 1110510.3 1072947 973377.6 1213104.6 877882.6 790254 1402832.5 876504.3 3557823.1 845395.8 478603.6 927894.6 812484.3 1072775.2 1259902.8 1448400.3 1038046.3 1115742.4 674069.2 1119194.6 0 1072490.8 4115145.8 1499114.6 1002688.9 815812.2 947110.6 1090095.1 854619.2 850949.4 872020.1 0 1074627.1 762620.9 1126206.4 687722 1238300.6 850793.2 763674.4 998246.2 1315018 0 0 270250.2 5312049.5 177539.7 1238464.2 350612.9 356717.2 795621.2 1017030.7 1046144.7 697384.3 909630.8 1171860.4 1576997.8 527110 1402041.1 1516245.8 2490713.2 1291176.9 1031588.7 1522479.2 1205581.2 1042272.3 943358.4 877300.5 612586.9 3799493.4 1004075.2 604969.9 1099419.2 1056746.9 1186749.4 1619645 659714.2 1156241.9 1504592.3 1963607.4 1359915.7 736950.7 868753.8 622112.4 1096196.7 1408081.3 1262950.8 1459861.1 2106973.4 909299.8 810860.1 4568289.6 0 0 0 614882.9 7088971.5 1274598.4 915425.1 1106544.1 1132977.6 1167346.8 1279199.3 962625.1 628466.8 909689.2 891943.9 1003126.9 1185594.7 1026702.5 1032425.7 1356632 940839.9 769849.9 1150427.4 1268247.7 1197579.1 2030913.3 2793960.5 1115209.2 1193015.8 820651.6 1119135.2 1109131.9 1161661 2918707.8 822168.9 756040 976390.9 0 1219379.3 1099085.6 945494.5 1569374 1155990.5 977820.2 1239974.9 1148834.2 0 604769.7 4464154.9 948135.7 151.0578_52.8 C09734;C10251;C10461;C10531;C10539;C14672;C15393;C17047;C17416;C17503 Farrerol;Coelogin;4-Hydroxyhomopterocarpin;(-)-Sparticarpin;(-)-Variabilin;p-Chlorobenzhydrol;(4-Chlorophenyl)phenylmethanol;2-Chlorobenzhydrol;Phellopterin;Astrapterocarpan;(6aR11aR)-3-Hydroxy-910-dimethoxypterocarpan;Cnidilin;Isophellopterin M+2H;M+2H;M+2H;M+2H;M+2H;M+2ACN+2H;M+2ACN+2H;M+2H;M+2H;M+2H Multiple NA;NA;InChIKey=YHSXPHNOIMTWTH-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA;NA 151.0578 52.8 4;4;4;4;4;4;4;4;4;4 151.0617_53 9420399.1 4553323.6 5352270.9 5083693.5 7956973.1 9746308.9 8920115 10531888.2 11138027.3 9733097.3 3629498.8 7173410.6 7868443.4 11039685 8930712.4 8802350.2 9756190.8 9443956.1 6862302.8 9825149.4 9221848.8 10142533.6 7976629 6633746.6 8791181.9 5298627 5524676.7 5699293.1 10662499.3 4236738.6 11387455 9614961.6 6056726.1 7245389.8 9528250.2 6432856.3 8061405.8 9504145.8 11045998.1 8543069.7 8436665.1 7439720.8 9255746.9 9316974.8 9302662.8 8750299.8 9562584.6 10436596.9 5230187.2 5579904.6 4885455.6 5203450.6 5646660.3 5558014.5 6582746.2 7378967.4 10459833.8 10899043.6 6932302.2 10565939.2 9946076.1 13674072.2 6909768.7 6814227.4 10163044.9 7898127.9 9827713.4 6901600.2 7072958.2 8428051 13657483.7 7813999.1 9853087.7 9362689.3 5485858.2 5551951.6 6913773.9 9955490.9 8859882.5 7994927.9 7498006.4 7567128.3 7706383.3 7268927.3 11045780.7 9954755.5 11051973.1 7487750.4 10563743.4 6050780 8105769.7 7218373.6 7221324.7 7286125.5 8167020.7 8067233 8038356.6 5225966.4 5311119.9 5822656.6 4815299.8 5128998.2 5070804.6 7566754.2 8835055.1 7343407.7 9419650 8529656.7 8183054.2 11486141 10190491.5 8852934.3 11648785.7 9480589.1 5286297.3 7928969.5 7466629.8 8260342.9 7242077.2 9339065.1 10572527.1 11067092.4 10354518.4 5113995.1 7384869.6 8948718.2 5136900 9329896.5 4739722.5 11565037.2 8014018.1 7773104.1 9384318.7 9395475.3 8491754.6 6664302.3 8562209.3 3116291.5 8913836.3 7440663 8839021.6 7615184.3 10718185.5 8224281 8637398.9 9333928 5962676.4 6444419.8 6165953.9 5265667.9 6900981.8 5176964.6 9128881.1 5741422.3 5651718.3 7454529.9 8929462.2 8097076.3 7066770.5 7894664.3 9250310.2 11105348.5 5442365.5 9770793.2 7347825 7576891.1 8637203.1 7911808.6 9983167.9 8773143.2 9128176.7 8698261.7 8001533.7 5744750.4 4579449.1 8590390.2 6659135 8766432.7 8211965.2 8895885.9 12079658.1 7163457.2 8662734.2 10453290.4 12068707 10846142.1 7945167.5 8398772.4 6879983.4 9001124.6 10104947.2 9652988.2 10735992.8 13613828.6 8591401.5 7743245.7 5314696 3657865.1 5431876.9 5899655.9 6013907.3 6122386.9 10462275.3 8605493.7 9139828.2 10579621.3 10198365.5 10818057.1 9116713.9 5595974.5 7541781 7356151 9892161.7 10715519 9313640.1 9574001.5 11038214 8126292.7 5831058.9 9535826.5 10281369.7 10862334.3 5200034 5604757.9 9016010 10342707 6737027.9 8753210.1 8669933.5 9830793 9298218.4 8012572.7 6197498 8058538.7 1939563.6 9301023.5 9239520.8 8053742.3 5761384.7 9633009.5 8085626.8 10601007 9636655.7 5386977.3 5255516 4951693 8282648.8 151.0617_53 C08373 Dipropyl disulfide;n-Propyl disulfide M+H Unique InChIKey=ALVPFGSHPUPROW-UHFFFAOYSA-N 151.0617 53 3 151.0697_200.3 4235572.9 4416213.6 4033492.2 3530554.1 4928831.9 4655165.3 4929856.6 6984434.5 7092981.5 9271925.6 11509138.4 12074298.6 14415615.9 18222983.5 12844992.7 24242019.7 22238647.2 16659384.8 20647144.8 20544569.7 16458698.1 8677184.6 20217269.1 5657851.6 14619839.8 26982219 15029662.8 14797024.3 4610552.3 24453857.7 3932970.3 27721033.9 36947811.5 6176323.7 19989696.6 32731944.7 24433353.9 43431827.4 16847016 6388164 32032854.7 13918160 26923234.5 21026842.8 13092834.5 5480064.8 19974990.6 24223482.8 19720134.1 29040403.8 31962470.5 37127624.5 6968754.6 4296870.5 9113409.2 21244014 17925998 8742280.9 14078367.8 16489760 27110186.7 93640.8 22367631 8403009.9 19500656.6 10334423.2 8060246.4 15021186.5 9453890.4 1829994.1 14004337.2 20417220.8 30343383.1 21500188.9 26000582.6 0 22803861.3 10193293.6 17675142.2 35538194.1 14551755.4 13771335.3 20411491.3 19027084.4 35857225.4 29739198.7 26938494.7 6539960.5 10736033.5 21600141.8 38339125.1 0 8258572.4 39361988.9 3224160.6 0 14747023 29039994 20351834.2 3792602.7 10030840.6 34591448.1 7943549.9 16846196.5 1333272.8 18402859.1 1448555.9 21146688.3 15078022.2 12937196.1 258397 13737280 17872145 24431695.1 12428941.2 14490953.9 10778649.4 23299328 23135747.8 10176398.1 30921916 15608179.1 24969352.2 21964681.2 19053017.1 493825.2 24491106.8 35240597.1 21393818 0 2359485.7 29400432.8 23481771.1 18234970.3 14049811.4 15877821.1 29648529.3 34505301.6 3475692.5 115517.3 23285344.5 12611555.9 16424816.6 6045546.5 9196850.9 42349356.8 42398554.9 10634366.2 339789.5 13260827 40559318.8 5990635 12429320.2 10590997.5 18182657.2 34509962.9 42568375.6 11419685.6 4584690.4 12301459.4 12919634.8 18641653.6 21694669.2 25116883.8 21422223.9 36688167.9 5035395.4 27072138.2 12913159.8 31556776.3 8638807.4 6575159.2 2981308.3 25464555.1 47212540.4 9164363.2 18008018.7 12213630.1 1902984.5 41097159.9 3391703.2 30937021 11092991.4 21354483.9 20679816.8 15923278 19753325.4 14221791.3 6387825.1 19777335.1 28416009.2 21553015.2 3732464.6 16954779 15105269.1 28033632.9 8068781 4684776.9 34515462.6 23315911.1 39090222.9 14730751.3 10029389.7 30860110.8 30871303.1 8772017.4 15731419.9 9274620.4 45794140.8 1646275.7 33489107.1 1530692.8 33891332 15509530 18713542 17989339.6 9625854.3 9882224.6 22444181.4 24013590.1 7279825.8 9221537.4 40661078.3 30574276.5 8704939.4 35963875.7 8042084.1 4067810 24491835 3581304.7 22839984 3866202.5 10373486.7 28963385.4 5002235.7 20885090.8 14861498.1 5114903.2 28962833.6 18299090.2 19445250.3 19445863.3 9340230.9 26735247.7 24685267.3 2682452.7 4456646.7 151.0697_200.3 C14519;C18254;C18267;C18268 1-Hydroxypyrene;Pyrene-45-oxide;Pyrene-45-epoxide;Pyrene-12-oxide;2-Hydroxypyrene;2-Pyrenol M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H Multiple InChIKey=CDYIVSAQQUIYKS-UHFFFAOYSA-N;NA;NA;NA 151.0697 200.3 4;4;4;4 151.0754_222.3 1775018.1 1377425.4 400763.7 995896.8 1157294.7 1040417.5 821473.4 1442759.7 542681.4 1158546.6 1149222.8 678629.9 1595750.4 687949.7 830533 1139429.5 986767.7 693221.8 1284451.5 910331 1271831.4 1086410.3 607862.9 923533.3 963416.6 1209657.1 1191862.1 1353899.2 692502.5 924575.7 903639.2 1038337 697787.6 1021635.3 798149.8 1247176.4 1346412.8 1118151.3 2033246.9 576445.4 1170096.4 910388.7 1580342.2 1203687.5 770416.8 1254728.7 937089.4 1178160.2 567058.4 349456.5 1133829.6 1427302.8 1304913.5 950829.3 704268.3 729130.7 1451214.6 871859 735424.6 1284006.6 1161195.6 994495.1 913515.2 1067379.5 732510.9 1115662.9 680008 514468.1 682163.8 788495.5 942699.1 1264523.8 1550567.4 1064991.7 1558650.6 919713.3 1151241.4 850996.6 1374085.3 537221.3 1083004.6 679499.8 1426559.3 646245.3 1238187.1 1357017.6 661218.9 872177.9 860062.4 499258.5 1068003.7 1212256.2 1168497.3 607771.2 350866.8 1352303.4 618011.2 1534464.6 1048629.7 1751364.1 1067290.7 1465926.5 907675.7 755375.5 1227789.3 725795.8 821494.5 938066.6 959249.6 1158578.2 716302.9 1670696.8 934271.5 814698.5 1717845.5 791631 960285.8 1282738.5 647304.5 658617.9 883342.1 1303090.6 1004495.9 1333997 540029.1 811544.1 929567.9 681805.2 357681.1 789061.2 930253.4 606945.4 725236.6 1258752.2 1392873.8 760828.4 626478.7 1208568.8 1456205.2 443467 1003513.4 1634252.6 670390.5 1156762.9 1097418 1119012.6 1385323.4 0 1541015.5 1291938.8 844944.1 812046.4 1357160.3 1327860.5 1085767.2 1398963.8 393275.1 1585089 1306792.4 682872.8 1054877 1287720.1 782937.3 541259 1306577.2 765875 1853742.4 1073410.6 861767.1 1158805.2 1085954.6 927721.8 1170004.6 1131398 821533.4 1317110.4 1042487 1327650.1 983160.2 802807.1 559399.7 549695.5 658428 1519285.4 1426930.6 759050.3 886372.8 732381.9 397065.4 904151.8 936034.3 426608.5 1257247.1 911676.4 1250247 772264.4 1216776.5 1182228.4 880005.9 955539.4 798077.9 1976004.1 1356810.6 1012685 721315.4 1520141 1400952.3 633416.1 1016880.6 831138.4 849378.9 676283.3 1230266.6 1500686.2 535151.3 1143532.5 837369.5 1513873.3 969377.4 1046948.2 1332256 960722.6 1531756.3 1167404.2 1248574.2 1354767.5 1585611.1 569971.5 778828.3 933713.3 875917.9 397202.9 894083.6 1219864.4 972206.8 637441.8 1201967.2 939279.3 537055.7 874656 1106232.2 629788.6 546420.7 987098.1 1464823.1 1086981.1 1006642.1 151.0754_222.3 C01963;C02646;C05629;C13342;C15513;C16706;C17883;C19291;C20697 Tolylacetate;p-Cresyl acetate;p-Tolyacetate;4-Coumaryl alcohol;4-Hydroxycinnamyl alcohol;p-Coumaryl alcohol;Phenylpropanoate;3-Phenyl-propionic acid;3-Phenylpropanoic acid;3-Phenylpropionic acid;p-Hydroxypropiophenone;Paroxypropione;Benzyl acetate;4-Hydroxydihydrocinnamaldehyde;3-(p-Hydroxyphenyl)propanal;4-Vinylguaiacol;Phenyl glycidyl ether;(2E4E6E)-4-Methylocta-246-trienedial M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=CDJJKTLOZJAGIZ-UHFFFAOYSA-N;InChIKey=PTNLHDGQWUGONS-OWOJBTEDSA-N;InChIKey=XMIIGOLPHOKFCH-UHFFFAOYSA-N;NA;InChIKey=QUKGYYKBILRGFE-UHFFFAOYSA-N;NA;InChIKey=YOMSJEATGXXYPX-UHFFFAOYSA-N;NA;NA 151.0754 222.3 3;3;3;3;3;3;3;3;3 151.0755_19 795853.3 2169408.1 708813.4 593397 535965.3 736831.4 708576.7 697248.5 680533.9 634207.6 7081605 903144 711704.6 686813.9 623233.5 581663.2 807810.4 664264.2 2192159.8 617268.4 756980.6 822996.7 722480.3 3330327.1 655763.4 651448.6 612503.8 761955.8 857747.9 6467801.3 487179.3 713552 4553396.8 864091.3 906846.1 2344040.8 2381057 473932.2 795102 828168.1 664250.4 1117671 529752.3 605874.9 722564 777190 656588.7 844949.2 606359.1 581961.3 1593912.1 2486952 420787.1 346285.8 274889.7 271114.4 444184.2 537615 419536.4 863916.6 751079.2 1745277.4 351758.2 391400.4 214950 1494581.5 2730652.9 1345636 612743.7 897004.5 3747770.7 485120.9 548592.7 520231 348776 338684.5 592285.8 414136.9 637810.9 625653.5 4763357.3 750050.6 462611.3 638906 986471.8 2823892.5 386382.8 1035093.4 1374669.6 3353787.7 504716.1 6387732.7 2969753.8 436818.4 492225.6 1076953.3 482765.4 481099.9 376370.6 1757340.9 947093.5 201238.1 127095.6 692947 1014468.9 363799 1592846.9 654716.1 1281564.9 308587.7 502015 700544.1 551344.1 723976.4 6256604.4 552168.5 1924389 1764655.1 762942 743653.4 636227.5 6069165.6 456648.9 375619.2 487983.7 716546.1 472821.8 547097.3 3960802.3 529942.3 985059.2 711302.2 2292123.7 321104.1 710526.2 738728.6 662139.6 432459.8 2094229.3 1156182.8 835079.6 632467.9 572321.6 1463645.3 1811009.7 458569.7 251709.4 0 3310050.6 4574567.5 351052 320247.4 225832.2 1908707.7 623260.4 434234.1 620393.3 581463.4 484583.3 368849.4 490903.7 828990.7 1962873.2 2216755.5 4335311.2 268807.2 1004999 635365.4 3870428.7 786446.1 1695529.9 347562.7 659928.3 171787.6 373076.6 5057972.8 1287308.1 464719.8 536965.6 801081.1 436762.2 819104.1 492123.1 495632.4 658227.8 693889.2 801213.9 2768692 281662.2 482842.8 685927.8 524473.6 559192.3 940946.5 646868.1 2097571.8 739831.2 372867.4 4894540.5 4007923.5 302228 383128.7 347613.2 671364.5 429628.7 427485.5 357096.5 1041745.5 371487.1 2097201.6 4302473.9 5120432.4 2158757.2 521000.6 1684777.7 374955.4 693877.3 598076.1 570098.9 396141.4 491040 1412484.8 222078.3 287082.5 615066 571339.8 4813482.9 1580633.3 460552.7 385762.8 400504.3 1148841.7 522709.9 489317.2 225588 518822.3 1902116.8 189644.1 3628249.7 765377.5 2470024.2 620027.4 492339 974521.6 782143.5 4592096.3 623149.7 151.0755_19 C01963;C02646;C05629;C13342;C15513;C16706;C17883;C19291;C20697 Tolylacetate;p-Cresyl acetate;p-Tolyacetate;4-Coumaryl alcohol;4-Hydroxycinnamyl alcohol;p-Coumaryl alcohol;Phenylpropanoate;3-Phenyl-propionic acid;3-Phenylpropanoic acid;3-Phenylpropionic acid;p-Hydroxypropiophenone;Paroxypropione;Benzyl acetate;4-Hydroxydihydrocinnamaldehyde;3-(p-Hydroxyphenyl)propanal;4-Vinylguaiacol;Phenyl glycidyl ether;(2E4E6E)-4-Methylocta-246-trienedial M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=CDJJKTLOZJAGIZ-UHFFFAOYSA-N;InChIKey=PTNLHDGQWUGONS-OWOJBTEDSA-N;InChIKey=XMIIGOLPHOKFCH-UHFFFAOYSA-N;NA;InChIKey=QUKGYYKBILRGFE-UHFFFAOYSA-N;NA;InChIKey=YOMSJEATGXXYPX-UHFFFAOYSA-N;NA;NA 151.0755 19 3;3;3;3;3;3;3;3;3 151.0867_32.6 2244801 2212007 548532.8 1552366.5 0 0 1278106.9 924102.4 23470.6 0 873318.4 1136638.9 1029770 2998246.3 610817.6 2313682.2 1915136.5 0 1779092.8 0 1487645.4 537126.2 745729.3 642532.3 3403255.6 600652.2 852975.5 944858.9 1320349.5 848620.4 1652639.4 1747145.9 4720936.5 1365373 0 1860442.4 334815.1 1516588.8 778332.4 0 2916158.5 2882021.5 1277755.7 0 601278.6 0 1001897.2 0 582075.4 534477.2 1315819.9 0 0 1269560.9 0 1988389 1483810.5 1028200.9 4410799.8 1024623.6 0 859449.6 2291002.5 1168607.6 0 1430083.2 3145076.4 777072.4 1609002.6 0 1857727.8 1510572.7 1000624 0 704903.5 635637.4 2057180.4 1974504.1 0 0 868205.5 0 0 0 401859.9 1085192.1 1138173.6 0 1285206.9 0 0 1174839.4 597891.2 0 288922.3 0 2035236 934302.9 880614.6 0 1365111.2 749573.9 914118.6 0 823100.1 790312.6 0 761765.3 1955327.8 1200963 1461413 809532.9 524251.7 2351984.3 1817073.3 1021231.1 1264555.3 1424472.7 2116750.1 2443626.8 0 1429648.7 0 2871258.3 776657.4 1589517 0 0 714396.5 0 877045.8 1045268.5 3639981.2 2518883.6 854968 0 7324 0 679848.1 0 1843457.3 478432.1 0 2028648.5 2088464.9 482132.6 2365930.7 0 0 7050303.8 1929575.5 828977.7 899247.1 1374862.7 0 0 0 1360262.5 916481.2 1270579.3 2587662.5 1382641.4 0 959599.9 1448870.5 0 1617267 1225025.6 1243239.2 0 0 1208399.2 0 2051311.1 913430.7 1069074.6 832568.4 851230.4 1404165 1771950.3 1529170 911261.4 1168701.6 1142474.3 1460462.4 863196.2 579141.8 869852.4 1194147.4 0 1359092.4 0 0 769458.6 0 2453745 1764366.8 927003.4 0 762434.4 663739.2 499492.4 5246028.7 0 0 1174156.1 3186519.1 0 1288383.6 0 1292435 1954498.1 4219477.1 0 1011547 704197.4 0 0 1222242.8 1204333.6 0 2265160.7 1474520.6 1642778.4 2360075.9 956301.6 1247944 1015675 727314.8 825127 0 839772.3 1706766.6 532555 185873.1 1102481 714049.5 1961477 702812.6 0 1664468.8 0 716361.4 1604572.4 614957 927606 1183136.4 151.0867_32.6 C17512;C19680 N-Methylanthranilamide;N-Methyl-2-aminobenzamide;NN-Dimethyl-4-nitrosoaniline;Accelerine M+H;M+H Multiple InChIKey=PXBFMLJZNCDSMP-UHFFFAOYSA-N;NA 151.0867 32.6 3;3 151.0966_106.6 2355162.4 2223376.5 1426874.5 1179004.9 609999.1 1237791.2 970895.3 1147035.1 1079018.8 839289 408244.7 420655.5 1070899.7 311308.6 1130815.2 1099389.2 2036569.3 1158656.3 1323907 704021.4 1170125.8 1257289.1 721988.4 1058767.7 825488.6 1836926.8 2048752.8 1047160.2 912701.8 588016.3 1759790.2 1273119.1 618511.1 874527.8 731209.6 809164.9 1105825.2 1402018.3 1643298.1 1803704.4 2109885.1 629360.9 1177272.5 1721556.6 1726095.4 1197027.8 1368473.6 1139107.3 1822507 2224343.2 1387673.5 744483.3 0 367882.2 651446.9 788941.8 918314.1 806375.5 1168076.9 587779.3 667145.6 660051.7 966278.8 587836 965282.3 811125.5 819557.7 948686.8 892306.6 1006391.4 1475269.1 895838.4 2455413.3 1704146.5 2011116.6 2490241.6 2242581.8 1110093.5 1336059.4 1723065.1 1919281.2 1451727.9 1718573.6 1803745.9 1104396 1376306.9 1220019.1 976999.2 1362357.8 1631654.3 2033418.8 1096181.2 1285788.7 1316547.2 1306970.4 1599715.9 1643982.7 2266765.5 2524085.2 1253436.8 1918962.6 857956.9 2615061.4 1542437 3793296.8 3378677.9 1438734.1 1217697.7 1422979.2 899406.9 1261462.8 1263495.5 732294.6 932133.2 968015.8 1192301.9 1004192.4 1099374.3 845014.9 1035545.1 1021038 1073488.7 937950.5 603076.7 1119516.7 942127.8 834503.6 1204501.5 1205261.7 1255210.5 1254882.1 1043358.7 809159.5 945000.9 1216027.1 891339.1 883979.4 537015.6 1132996.5 1070146.6 967921.7 1071736.3 1164576.3 1037525.8 881597.8 859694.6 1517782.5 1471092.7 1249206.2 955781.5 1280820.6 1591238.2 1331733.3 1093684.5 664369 439335.7 1539566.8 1422778.2 736514 1011100.4 1056162.1 1059978.5 1154580.6 918236.4 495886.5 826479.6 580720.8 1015957.8 1565325.2 1085922.4 1300515 1594297.5 1345100.9 1294809.6 1412116.6 1050034.5 1056244.1 419303.7 930717.1 871932.9 1442513.6 1283198.5 2022819.6 1720808.2 2150859.2 1918891.8 1983594.8 1649713.2 1371944.4 1944068.7 1098384.2 578652 1652902.9 608813.5 874652.6 817273.8 809236.7 3058188 1991745.4 921260.4 1072548.6 757919.2 825534 759202.9 1014074.5 841145.4 893168.5 945895.1 1576817.9 1361934.7 943392.9 971294.1 928259.8 680294.6 1534193.3 820830.4 465137.4 1354768.2 673824.7 1420929.3 2124691.8 2218117.2 1990855.4 1105584.4 2011274.2 1149392.9 2732337 2065826.1 1933283 1117568.7 1158991.1 1509322.4 978946.5 1945685.7 302433.8 1088337.7 1159486.4 712962.1 2463332.6 1404616 1741973.8 1756913.8 2533970.3 1580801.6 1028873.4 2051185.8 2091240.5 151.0966_106.6 C00481;C01589;C04020;C10901 Pyrazole;12-Diazole;Imidazole;Glyoxaline;13-Diazole;D-Lysopine;N2-(D-1-Carboxyethyl)-L-lysine;Lysopine;2-Aminobenzimidazole M+2ACN+H;M+2ACN+H;M+2ACN+2H;M+NH4 Multiple NA;InChIKey=RAXXELZNTBOGNW-UHFFFAOYSA-N;NA;NA 151.0966 106.6 4;4;4;4 151.0966_189.1 2100028.2 3605096 2053076 1262300.2 2409397.6 1226128.5 2682835.8 1085603.2 2400069.1 528916 2342116.8 1543458 1477503.1 1044233 2382103.5 1759932 2650274 2454464.5 1620275.8 1058936.4 1110489.8 2019415.7 0 1240196.7 2196928.9 2704543.3 2124455.5 1078805 2538993.4 1573903.2 2326682.2 1350409.5 287942.9 1201933.9 3554889.4 1440335.5 934264.6 2856429.4 4537174.2 1224902.6 1987227.6 1589582.2 1346146.2 2468275.9 1259784.9 1930221.5 1254038.2 1595972.7 2672412.7 2449271.3 2155449.6 1592940.6 2048189.1 1822038.7 1185906.5 895406.5 1092159.9 1740484.6 1353447.6 1270919.5 1262177.7 1070480.2 1333486.8 1615091.5 1315341 1340432.2 982047.1 1172067.7 1482758.7 1154123.2 1863054.5 3086888.7 6352281.6 2358249.7 2869851.2 2942402.1 1910320.5 2110065 2041707.1 1268343.8 1722632.2 1742704.1 1950607.3 1281496.8 1113682.4 2026692 2491209.9 1586410.6 1785686.5 1645072.1 2385226.8 1929792.2 1002563.4 2452153.4 1661970.1 2438049.1 2446336.3 3797280 3474270.6 3431092.4 4763113.6 4620745.4 3279869.6 3829967.7 5514893.2 1827002 2197426.7 2057008.2 1806153.9 1545807.4 1817518.1 2197783.4 1571865.8 1381264.5 1756717.2 1364850.9 1500689.5 1083178 1070845 1480205.5 1303475.4 1495099.5 1439345.2 1475626.8 1496288.1 1138556.2 1803382.6 1015146 1693196.9 1325937.7 1361107.2 1527309.4 1551268.7 1676909.2 1515213.8 1382630.1 1198109.4 1228230.3 1277881.4 1549551.1 1022149.9 1452952.7 2006611.6 1384048.9 1402196.9 1529830.5 2457151.9 2229279 1563396.3 942252.1 2187474.4 57147.7 483676.6 2088679.1 1977796.5 2417814.7 1987759.6 1390013.5 1380935.5 947135.3 320517.6 2278837.7 2879283.9 2198032.6 2086105.4 1605048.3 2932707.1 1720242.6 1785911.2 1708129.3 1049876.5 2874924 1093840.2 2401477.4 2828481.9 939409.2 1772616.2 1254631.3 1235554.6 1326853.1 1436081.6 726721.3 2718706.1 1832218 2082174.8 3519951.6 1570050.3 3344189 2394642.2 1971978 2048675.9 1464892.8 1892754 1071693.9 2103698.7 2019771.9 1979324.3 2739248.4 2321308.5 1643015.5 1421463.2 584625.5 1000717.1 1556939.4 1680280.6 1073096.4 1227568.2 487878 1601232.7 1285393.6 2213916.7 955672.1 1761995.2 2394046.1 1696644.7 2314279.9 673656.4 1190679 2365936.8 1961790.9 1632400.5 564226.4 4779537.8 3538388.7 3725508.3 2781484.4 2392222.9 2147046.8 1694632.7 2117792.5 2434249.7 2121094.5 3173430.5 2400915.4 782895.4 2499901.5 1749532.3 1671809.7 1402630.3 2626416.5 1210987.8 3308595.1 4078985.2 3341411.5 1278510.6 1882141.1 1797928 151.0966_189.1 C00481;C01589;C04020;C10901 Pyrazole;12-Diazole;Imidazole;Glyoxaline;13-Diazole;D-Lysopine;N2-(D-1-Carboxyethyl)-L-lysine;Lysopine;2-Aminobenzimidazole M+2ACN+H;M+2ACN+H;M+2ACN+2H;M+NH4 Multiple NA;InChIKey=RAXXELZNTBOGNW-UHFFFAOYSA-N;NA;NA 151.0966 189.1 4;4;4;4 151.1118_215.6 4183990.9 2729207 2656971.4 959537.6 1974701.8 922158.1 1460717.4 2284924.6 964917.8 2270098.9 2061859.4 2161679.6 2024463.7 1130421.5 1162461.9 1489883.2 1468750.3 1434325.5 2428492.9 1924582.9 1755151.6 2111645 2507339.6 1488676 1259215.1 3012478.1 1729950 2685548.2 1286222.2 1385605.8 2662672.2 2808809.9 2781337.3 1012681 2099269 1422010.1 2200012 3205893.2 2343384.8 1879884 1643025.1 2661719.7 2333102.6 1457522 2886822.5 1364098.2 1210529.6 1900060.1 3458509.2 1361486.9 1523987.5 2439179 2762983.8 2469663.2 1164145.5 1948536.3 2936050.1 2812255 2275247 1520660.6 1207421.3 2153918 2733976.5 1594931.5 1963270.5 2041791 2099686.5 2097470.9 1686108.5 2818107.7 2708786.6 1571756.3 1928815.7 2028263.3 1539461.9 2957139.2 1627650.1 1306493.4 1490932.1 1435057.7 1068193.2 713128.9 1031531 992060.4 2034345.6 1603909 1735971.9 2844958 2222576.9 3221830.1 1459154.3 1389666.7 1592210.7 2214127.1 1306191.5 1419456.8 1789345.6 3206095.7 4034564.9 3306480 3476765.5 1853937.2 1797004.2 924517.9 1187026 2577336.3 2475512 2989298 1912884.7 1304729.3 1797733.3 3187017.6 1563364.9 2616283.6 2075466.4 1198932 2331603.9 1738247.5 1354082.8 1603016.9 1706501.3 2104949.9 2864141 3852625.5 2461199.9 1537904.1 1318406.2 1935077.2 2015316.9 1551588.3 1084373.3 1923853 1982141.6 1727735.2 1233599 750937.7 1473547.8 1382194.4 2055720.1 1131336.4 1621066.9 848169.2 1637898 2399146.1 1638771.5 1337267.8 1798875.1 1452354.9 2949985.5 1606957.3 1222699.6 1070761.8 1840673.6 1101929.9 1660683.8 1369742.5 1471722.6 1146207.4 2657585.7 2024651.8 1377915.5 1588109.8 1679909.8 2948262.6 2308680.2 1682024 708936 1465978.6 1859980.7 3423942.2 1020792.4 1430841.1 2235704.4 2274033 3829651.9 3059419.1 1436223.6 1875315.7 2182050.1 2005387.3 1710774.7 2112786 2642169.9 883497.1 1823850.6 2310409.7 3315506.3 1809516 1371375.7 1663499.1 1509378.8 3125635.1 2568958.1 1629813.1 2334208 1326338.9 2482714.1 2341526.2 1266509.7 2922583.3 3116359.1 2496113.2 2151787.7 993488.1 2880253.9 2280010.7 3918215.4 2262022 1261308.2 2513888.4 1350631 1492182.1 2420320 1617726 1161469.8 2339870.1 2213391.6 935995.9 1427825.9 1940859.5 1159325.4 1639696.3 2295078 1876837.3 669518.5 1964880.7 1745539 1491757.5 1774885.1 3160537.4 1749325.8 2833485 1712804.4 1221885.4 3089057.8 2417559.2 1578827.5 1675333.8 2134283.3 2627850.2 2427733.5 3122867.3 940712.3 1027791.7 2668018.2 2290000.1 1758817.3 151.1118_215.6 C01767;C01868;C01951;C02289;C02485;C02576;C06576;C09840;C09843;C09868;C09884;C09908;C09911;C09913;C11383;C11394;C11939;C14130;C14138;C14139;C14188;C14200;C14464;C14741;C16955;C17062;C18025 (-)-Carvone;(4R)-Carvone;()-Sabinone;Piperitenone;Isopiperitenone;(-)-Isopiperitenone;(-)-(4R)-Isopiperitenone;Perillyl aldehyde;Perillaldehyde;p-Cumic alcohol;Carvacrol;Chrysanthenone;(-)-Chrysanthenone;Menthofuran;Pinocarvone;Thymol;Umbellulone;(-)-Umbellulone;Verbenone;()-(S)-Carvone;Carvol;()-Carvone;Carvone;()-Chrysanthenone;Myrtenal;2-tert-Butylphenol;2-sec-Butylphenol;2-(1-Methylpropyl)phenol;4-sec-Butylphenol;4-(1-Methylpropyl)phenol;1-Hydroxy-4-sec-butylbenzene;3-tert-Butylphenol;4-tert-Butylphenol;Butylphen;4-n-Butylphenol;p-Hydroxybutylbenzene;4-Isopropyl-3-methylphenol;4-Isopropyl-m-cresol;o-Cymen-5y-ol;Eucarvone;Safranal;()-Menthofuran;(R)-Menthofuran M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=ULDHMXUKGWMISQ-SECBINFHSA-N;NA;InChIKey=HKZQJZIFODOLFR-UHFFFAOYSA-N;NA;NA;InChIKey=RUMOYJJNUMEFDD-UHFFFAOYSA-N;InChIKey=OIGWAXDAPKFNCQ-UHFFFAOYSA-N;InChIKey=RECUKUPTGUEGMW-UHFFFAOYSA-N;NA;InChIKey=YGWKXXYGDYYFJU-UHFFFAOYNA-N;InChIKey=TZDMGBLPGZXHJI-UHFFFAOYNA-N;InChIKey=MGSRCZKZVOBKFT-UHFFFAOYSA-N;NA;NA;InChIKey=ULDHMXUKGWMISQ-VIFPVBQESA-N;NA;InChIKey=KMRMUZKLFIEVAO-UHFFFAOYSA-N;NA;NA;NA;NA;InChIKey=QHPQWRBYOIRBIT-UHFFFAOYSA-N;NA;NA;NA;InChIKey=SGAWOGXMMPSZPB-UHFFFAOYSA-N;NA 151.1118 215.6 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 151.1118_26.1 1652250.3 2500443.9 1474245.3 1327899.3 1604257.1 3478512.9 2326783.4 3301967.4 3157124.2 5146638.2 8695651.9 1665551.1 2120367.6 749884 1809058.5 1901399.4 1443427.3 2805036.1 4365363.4 2694382.6 1818680.7 2395634 2164299.2 3377145.4 3196490.5 1212304.6 1100854.5 3686690.4 2895321.1 9233637.8 1835695.3 3440500.9 5300626.8 1702064.2 1226819.2 4742367.6 3858523.8 2377860.5 2432484.4 2001603.9 2882934 2618202.4 3255605 1757730.5 4078648.8 3797789.8 2329961.4 3011861.2 1050789.9 1214673.5 2107816.8 3638200.5 1790946.4 1043000.8 3354192.7 1454422.7 2649553.4 2222496.9 747124.2 3413575.3 3317273.4 5532833.3 2284704.1 2013337.7 891251.6 7453610.3 3092696 5669520.8 2824890.1 1234084.5 4453586 1741229.3 2369821.9 2998199.5 958899.1 909709.9 411110.6 3870639.5 3565709.6 3963858.6 3418798.2 3616057.2 1447513 2137108 3683536 2337346.5 4323990.4 1411319.3 4185623.6 2753803.5 1390008.8 3935619.2 1873878.5 1589401.9 1774924.5 1500164.3 6138665.2 1271822.2 1293465.7 1663680.8 1921235.9 978499.7 520698.3 3233994.3 4507490.1 4053405.3 3236927.4 857847.3 3721000.1 441624.3 1442174.8 3372573.9 3062878.8 2592743.6 5742366 1702752.2 4406363.1 4030082.2 1947409.1 6327327.5 1205842.7 6569131.2 2922748.9 605730.9 3203395.8 3019362.7 1988141.8 2621642 3469181.2 1672041.6 1075102.3 4288998.4 3486600.7 4711655.9 1123517 3521356 2107004.3 344730.3 6375299.9 3233946.4 1889665.4 3387726.1 2370988.6 2228005.1 3053025.6 3120002.7 681981.5 704560.3 4627758.1 2143882.2 2478905.2 1227779.9 2757403.8 2260865.9 1580382 2642949.7 9992720.1 3068267.7 2575056.8 1726655.7 2818422.2 2288068 2351879.8 3258423.2 3085774.6 2374741.9 2013126.8 3359797 5059115.9 10058096.8 2934923.4 2129722.9 1893397.1 2697938.2 1215497 3806796.7 3420731.9 1683330.6 2792285.6 2139085.4 5732475.5 1360172.7 2119722.8 2572659.9 2779881.9 2938956.2 1989944.1 2528643.2 1577398.5 2473352 2593585.7 2981899.1 3450089.2 2959187.6 3196494.3 1701668.9 1512013 1449896.6 2732291.7 2612328.8 947002.3 921763 921991.1 4407188.6 2763374 2100442.5 3582743.5 2420613.6 1051496.3 4660164 3127592.8 3289448.7 3307001.3 3929367.8 3232994.3 1676535.7 7250446.9 2326390.2 2006777.7 2521422 1444006.1 2601911.8 1258733.9 990737.5 5331381 2350352 4836329.7 3315696.5 1364109.5 4782383.8 2080546.7 5155534.5 1029163.5 1663850.8 747317.5 1489032.1 3356457.8 2378092.4 5691390.2 3844857.5 1524987.2 4654532.7 2441288.2 985327.5 1072937.5 5362486.8 456485.3 151.1118_26.1 C01767;C01868;C01951;C02289;C02485;C02576;C06576;C09840;C09843;C09868;C09884;C09908;C09911;C09913;C11383;C11394;C11939;C14130;C14138;C14139;C14188;C14200;C14464;C14741;C16955;C17062;C18025 (-)-Carvone;(4R)-Carvone;()-Sabinone;Piperitenone;Isopiperitenone;(-)-Isopiperitenone;(-)-(4R)-Isopiperitenone;Perillyl aldehyde;Perillaldehyde;p-Cumic alcohol;Carvacrol;Chrysanthenone;(-)-Chrysanthenone;Menthofuran;Pinocarvone;Thymol;Umbellulone;(-)-Umbellulone;Verbenone;()-(S)-Carvone;Carvol;()-Carvone;Carvone;()-Chrysanthenone;Myrtenal;2-tert-Butylphenol;2-sec-Butylphenol;2-(1-Methylpropyl)phenol;4-sec-Butylphenol;4-(1-Methylpropyl)phenol;1-Hydroxy-4-sec-butylbenzene;3-tert-Butylphenol;4-tert-Butylphenol;Butylphen;4-n-Butylphenol;p-Hydroxybutylbenzene;4-Isopropyl-3-methylphenol;4-Isopropyl-m-cresol;o-Cymen-5y-ol;Eucarvone;Safranal;()-Menthofuran;(R)-Menthofuran M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=ULDHMXUKGWMISQ-SECBINFHSA-N;NA;InChIKey=HKZQJZIFODOLFR-UHFFFAOYSA-N;NA;NA;InChIKey=RUMOYJJNUMEFDD-UHFFFAOYSA-N;InChIKey=OIGWAXDAPKFNCQ-UHFFFAOYSA-N;InChIKey=RECUKUPTGUEGMW-UHFFFAOYSA-N;NA;InChIKey=YGWKXXYGDYYFJU-UHFFFAOYNA-N;InChIKey=TZDMGBLPGZXHJI-UHFFFAOYNA-N;InChIKey=MGSRCZKZVOBKFT-UHFFFAOYSA-N;NA;NA;InChIKey=ULDHMXUKGWMISQ-VIFPVBQESA-N;NA;InChIKey=KMRMUZKLFIEVAO-UHFFFAOYSA-N;NA;NA;NA;NA;InChIKey=QHPQWRBYOIRBIT-UHFFFAOYSA-N;NA;NA;NA;InChIKey=SGAWOGXMMPSZPB-UHFFFAOYSA-N;NA 151.1118 26.1 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 151.1442_49.2 87225744.6 63737506.2 63565160.2 63032956 24471818.1 126597975.6 26100943.1 166606722.8 11476088.3 597586991.2 32190836.2 38108423 41415277.7 47400097.5 14366059.3 38922793.3 79493442.3 24463235.4 107936679 57164906 62885040.1 169026719.8 23095278.9 103714169.4 132782511.1 66808334.9 67359872.2 119250478.3 252923077.9 31989659.6 113998348.3 161339597.4 65152357.8 49508359.6 69475096.3 62313327.5 103703158.5 134860295.9 46985431.8 40703322.9 10100345.1 37555371.1 13908748.7 46453566.9 469972087.3 148441085.6 41256651.8 43033027.3 64969559.1 63804882.1 64442706.9 80283341.7 79709650.6 82129535.9 66179289.9 47560016.6 36125708.3 35834974.5 38750774.6 213673013.9 36272344.3 29401487.9 62162657.4 50598240.7 40657326.6 52565363.8 212594895.9 39983423.2 44828571.8 128198324.4 19388768.3 22702818.3 60694272.7 81221815.2 81249833.1 82855913.2 29953934.6 66469672.9 41632791 87741192.3 11290460 79881160.2 54933977.8 157395349.5 21859188.2 151000834.8 16027972.2 31752664.4 213282986.4 80465323.8 604107287.7 8988095 410412901 65246472.8 180209674.4 32689251.7 27747584.6 61554182.9 61537504.4 64266938.7 62351259.2 62463631 61467921.1 118343251.6 125527552.2 100965795.6 603289557 35282044.2 46485529.8 209060337.5 70986469.8 94799220.4 77769002.7 35484710.3 22617249.8 23385433.7 127564032 35094183.3 33024166.4 80878469.9 41319409.3 53541886.2 105594153.8 61777593.6 31486627 16890797.6 24847731.3 95702599.8 16186042.5 126202014.3 15828560.6 111239905.3 201989552.7 117311681.8 16862170.5 137696446 480303298.1 0 80025235.2 44833452.2 38984135.4 23939448.1 44504256.9 116728461.1 44353751.3 26255075.4 93205249.7 93173224.1 59061198.5 38362732.6 34652737 20007703.2 62056732 158704195.5 33608869.4 22970981.9 16364189.4 92129311 95703688.3 145307817.4 284711857.9 58551089.9 28365786.2 95296652.7 213734354.1 148927814.2 26462688.5 561199189.6 30800482.7 18868992.3 95667486.6 89590744 268692867.7 46897797.7 29832167.9 28953994.3 38756052.1 204714286 90510138.4 136510919.9 47549968.4 98903329 473909952.7 26810090.9 49382817.8 76242180.4 19829486 85360687 96515206.5 33395128 55047088.4 63440092.8 55247450.8 52946512.3 17646315 88838586 68570201.8 68103656.5 47734093 43737678 38502084 36049086.5 0 16904283.7 117101446.2 0 110396003.9 238515156.4 316777791.6 77512239.3 28376041.9 37698406.3 436499149.1 5865856.3 89720618.2 13990834.9 385176752.2 222805213.8 121044056.5 156950341 33074705 115575647.8 46719117.1 48750145.6 17825568.1 213396677.4 11032517.3 85127881.6 43505889.3 104369774.2 228319573.2 79134974.9 100361565.7 44920847.2 0 0 296292874.9 192473121.6 57494988.1 119621653 65805686.5 0 9673408.9 24873104.7 23795478.4 25834717.1 58649061.9 151.1442_49.2 C01104;C03194;C05771 Trimethylamine N-oxide;(CH3)3NO;(R)-1-Aminopropan-2-ol;(R)-1-Amino-2-propanol;1-Aminopropan-2-ol;1-Amino-2-propanol 2M+H;2M+H;2M+H Multiple InChIKey=UYPYRKYUKCHHIB-UHFFFAOYSA-N;NA;InChIKey=HXKKHQJGJAFBHI-UHFFFAOYSA-N 151.1442 49.2 4;4;4 151.1481_31.7 1973184.3 963343.2 0 0 5219379.4 5547864.6 3919052.7 3359314.8 5630580.3 11644033.1 7451913.4 4681309.7 5396166.8 27766426.2 3805193 5464903.9 81025135.6 6472316.9 167498309.3 7078855 7563959.1 90279624.8 3157022 5898596.3 130081869.8 0 0 66845736.7 6130373.9 7165384.8 166884342.4 170198833.2 6882813.6 6635166.7 91181074.7 4575456.5 58549457.3 146157297.9 4703568.8 5760553 4026458.4 6370229.4 7961914 8611359 252568557.9 157511711.1 6670622.9 4156771.2 48582187.1 0 0 0 0 0 20644264.8 17654790.2 15611267.8 5422213.3 3678307.3 67211633.8 4954308.9 6009008.8 50844345.1 17521491.9 4739647.4 5949897.1 190443340.2 5082708.1 17541139.4 79017119.8 6385128 5477098 20229609.9 50374221.4 0 0 4097993.5 44286102.4 5387438.4 51023966.9 5038258.7 4908729.9 5330934.5 132647754.6 5164454.6 4492275.8 5479079.3 4787607.9 5853837.8 46683281.3 183750894.3 5601733.7 367618516.7 23777790.7 105249807.5 5353917.8 6519841.8 20819547.7 0 0 0 0 0 113103094.1 66855907.8 5600007.9 4778729.5 3691048.1 5200786.4 147919880.6 37507633 85784143.3 74278615.5 3758510 6012125.8 2147247.1 4741612.3 4665605.9 5738332.4 75733132.5 34718551.8 6957932.3 51885332.9 0 3229424.9 7081125.5 1006847 46318630.6 4376264.8 104673059.6 2707281.4 5793754.8 0 92909400.2 3723242.2 70844426.3 350060731.4 0 40080465.1 4488384.7 2856899.8 4030876.4 20546134.1 3065364.9 21308247.1 4320015.2 0 0 0 0 0 5980262.7 7093143.3 79579612.6 18231767.5 6760523.2 7545155.7 22040636.8 27467357 68214207.1 126990918.7 6725721.2 7306862.5 29492592.4 8107218 32109728.6 7678409.3 7420923.3 7816567.5 7660748.4 44677887.1 44940272 236123992.4 0 0 18083966.7 24192626.4 83251397 8061559.5 111643038 25699819.7 91428845.2 410225603.4 17345812.9 36009769.2 22898039.6 7170592.1 26771720.2 36283319.9 19039819.4 23917087.9 22851923.3 7298178.1 20254760.2 8384522.4 55923735.7 0 0 0 0 0 0 0 0 120076320.8 0 29976162.3 156871174.6 0 25477366.8 0 24020424 203572324.9 0 55295013.7 0 237817502.2 135439976.3 115444236.8 80849354 0 28987397.5 0 0 0 0 0 87752718 0 92827657.9 0 21819294.5 0 0 0 0 177073836.1 118436591 0 119327442.5 38189694.7 0 0 0 0 0 25714137.8 151.1481_31.7 C17715 Undecanoic acid;Hendecanoic acid M+H-2H2O Unique InChIKey=ZDPHROOEEOARMN-UHFFFAOYSA-N 151.1481 31.7 4 151.489_118.1 3691365.9 8009400.8 7777021.9 7443921.7 7180272.3 8314890.6 6602168.3 5605438.1 6429956.7 7007919.9 7665447.6 6781899.1 6660130.7 6890839.7 6700927.6 6779223.8 6953661 6542000.2 6581341.3 6575399.6 6095725.7 6827346.7 6995940.2 7878220.2 7916497.6 8431992.9 8839308.9 5538683.1 7127626.7 7173180.7 6368885.9 7429896.1 6564627.4 6138401.5 7574469.9 8141779.7 7617444.9 7601292.6 6932415.8 4897543.6 5029816.9 7520951.6 6271919.7 7353856.9 4876023.6 7139470.9 6612534.6 6673699.8 9323039.3 7226174.8 8539618.2 10848105.3 0 4979086.6 6505034.1 7743887.3 5546984.1 5488378.7 8284891.1 7559032.2 6904797.9 7080119.2 8223770.4 8102485.8 6739610.7 6947514.1 7088550.8 6395104.7 7820176.7 7538070.5 6255301.5 7031974.2 6012804.9 5401728.4 6367264.1 7293017.9 6398869.4 7332694.5 5948570.5 6371577.5 7415902.2 6633853.9 6137898.4 5992523.6 7742209 5863001.2 6342426.9 7257521.9 7558457.1 6465073.5 6806099.9 7148604.1 5785637.1 7046418.2 7077202.2 6834060.6 6249742.3 7331113.4 9459274 7644203 9106849.4 7407430.8 8129714.1 5825822.4 7380482.7 4999070.8 6976058 5199005.7 8715737.6 7178511.7 6985462.9 6134753.4 6773847.2 6151236.4 6425468.2 7333489.6 5998857.2 6558397.4 6730365.7 7022112.1 6680656.9 6657906.6 7652505.7 9690661.1 6853054.9 6918465.9 7616938.2 7739987.1 6121330.7 6278727.9 6876916 6396686.6 7178755.8 7670597.7 6468121.2 6534321 6449209.3 0 6407163.4 7860314 7077478.7 5752521.3 7264845.6 5981871.3 6728495.5 7501850.1 9627327 9717387.2 7128922.4 10946937.1 10184361 5632763.8 7236651.9 6804239.9 7224427.7 7047991.8 7136125.2 6423045.5 6598004.7 6714211 7439994 6868435.6 7165519.5 6970867.1 6850165.4 7603999 6893924.2 6382266.2 7811241 6983897.7 6939647 5898843.1 5911606 9260388.3 6890984.9 6790924.1 7084407.1 5955194.6 6416926.1 7225245.4 7267060.1 6139125.8 6977940.9 6160678.4 6962103.1 7214979 6998842.9 6304256.3 5631108.7 6199143.6 5926951.1 5834801.8 5775073.7 5757777.9 6526378.5 6983350.5 9315281.7 7992491.3 7096497.8 9821960.9 7979842.2 9176997.6 6670653.3 7547945.3 6982200.9 6382733.8 8237618.2 6195655.8 6226552.5 4832207.1 5688626.2 7516896.4 5557666.8 6279116.2 5810225.1 5722499.6 8393951.1 8027944.2 7301539.9 5968955.7 6090030.6 6814434.7 8404483.8 8482844.1 7312835.3 5924077.9 7192821.5 8135283 6032378.7 7346147.3 7321769.2 6218604.2 6523518.3 6926537.2 0 6038390.5 5315011.6 7761052 6506473.2 6336438.8 6519421.2 7696448.5 6389950 6862314.2 7207108.3 7584511.6 6754756.4 151.489_118.1 - - - - - 151.489 118.1 4 151.5358_98.4 908018.9 7583028.5 4553571.8 4000940.7 837248.4 0 680868.4 0 0 0 0 0 0 0 0 0 563228.3 328418.3 0 435891.1 0 0 0 0 0 6424840.5 6569362.3 0 0 0 0 0 568911 379162.3 1386270.3 0 0 0 0 0 462475.2 0 0 0 785097.4 848561.4 1148206.1 0 2443002.6 2580451.5 11266168.4 12253983.5 11078585.2 10428594.1 0 0 865743.6 916386.6 0 0 927842.5 602759.7 755322.5 0 1108971.5 786600.5 676268.8 0 0 0 0 0 709745.5 624901.8 8872563.7 8288578.4 0 1065689.6 697992.4 829708.7 0 1099705.8 1095099.8 853485 0 789664.7 0 0 0 0 0 0 0 897838 789835.7 0 794648.7 4027425.7 3260626.9 8253549.8 9368280.2 4485826 4113246.8 702859 0 543971.3 0 443306.9 0 798842.7 736876.4 836342.3 0 735438.6 799716.5 681325.8 0 334463.8 0 0 0 0 0 4135559.7 737312.2 0 1351525.9 0 0 662454.6 0 0 0 0 0 0 681834.7 3075436.2 0 0 0 449247.4 0 0 704025 1048362.5 8430616.4 6682538 14469233.8 0 4684459.4 0 0 0 0 0 0 776422.7 0 0 0 0 0 0 0 578434.5 0 0 0 454846.9 0 0 0 10383287.8 0 0 0 630907.5 0 0 0 0 0 0 0 0 243838.3 0 717565.1 0 0 0 0 0 0 0 3263987.3 1151545.2 7643246.9 10828361.1 4972514 4045373.2 716384.3 0 931955.3 987340.8 0 0 0 0 901507.9 0 0 473846.7 440814.1 815737.9 0 0 0 557669.9 677571.1 0 8648694.4 8856820.7 0 612159.8 0 0 541113.1 0 0 0 0 0 2574356.8 0 678592.8 0 0 0 0 0 0 1452766.7 846576.4 2966627.9 0 151.5358_98.4 C00085;C00092;C00103;C00275;C00357;C00446;C00636;C00663;C00668;C01002;C01094;C01097;C01113;C01171;C01172;C01177;C02888;C02962;C02965;C03251;C03267;C03384;C03546;C03606;C03654;C03735;C03811;C04006;C04256;C04257;C04501;C05001;C05345;C06019;C06155;C06312;C06376;C10056;C10086;C10088;C15924;C15926;C18055;C18060;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;N-Acetyl-D-glucosamine 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;N-Acetyl-D-glucosamine 1-phosphate;N-Acetyl-D-mannosamine 6-phosphate;N-Acetylmannosamine 6-phosphate;N-Acetyl-alpha-D-glucosamine 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;N-Acetyl-D-galactosamine 6-phosphate;Demethylbellidifolin;1358-Tetrahydroxyxanthone;Norathyriol;1367-Tetrahydroxyxanthone;Norswertianin;1268-Tetrahydroxyxanthone;L-Gulose 1-phosphate;beta-L-Galactose 1-phosphate;L-Galactose 1-phosphate;N-Acetyl-alpha-D-hexosamine 1-phosphate;N-Acetyl-alpha-D-galactosamine 1-phosphate;D-Allulose 6-phosphate;Oxydeprofos M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+2H;M+2H;M+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+2H;M+2H;M+ACN+2H;M+ACN+2H Multiple InChIKey=GSXOAOHZAIYLCY-HSUXUTPPSA-N;InChIKey=NBSCHQHZLSJFNQ-GASJEMHNSA-N;InChIKey=HXXFSFRBOHSIMQ-GASJEMHNSA-N;InChIKey=NBSCHQHZLSJFNQ-RWOPYEJCSA-N;InChIKey=BRGMHAYQAZFZDJ-RTRLPJTCSA-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;InChIKey=FZLJPEPAYPUMMR-RTRLPJTCSA-N;InChIKey=BRGMHAYQAZFZDJ-UOLFYFMNSA-N;NA;NA;InChIKey=BGWGXPAPYGQALX-ARQDHWQXSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=FZLJPEPAYPUMMR-UHKAZQGNNA-N;NA;NA 151.5358 98.4 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 151.5407_106.7 3284593.3 994289.4 1107963.1 855639.2 4172008.1 2468674.3 6500672.5 7210387.2 1991829.4 2318122.7 7403316.9 7315153.9 5427531.9 4918985.5 5766476.9 5457823.1 4478562.3 1087101.1 1192299.3 2041263.9 3631663.5 6330093.3 7612685 6642620.3 2002444.6 1400452.4 1852369.5 6240849.2 5143478.2 3045633.8 2881049.4 2318947 1274698.1 5771837.9 3869411.5 5897405.6 1459876.2 2345249.2 7850879.5 1243915.7 1099400.1 2278338.2 2502104.3 2517554.5 6169449.7 7309017.1 1228283.9 2228885.3 1992673.6 1629738.5 0 0 68588.6 131256.1 4508672.7 2464897.1 4541217.8 1126185.2 6775087.8 8235425.5 2278413.4 2161797 5800081 7439541.9 5869863.3 4997321 2672098.1 8822414.3 3738454.1 2678063.4 1871392.6 3399979.6 535250.8 829578 3656975.1 407345.6 5025640.5 4887222.8 3799763.6 2601354.4 4832150.6 5930556.9 5148797.3 7973417.8 6029383.9 3188938.4 958010.3 5596004 2503225.2 5078752.5 6289499.4 1494306 2834717.8 4755394.8 1496922.7 6080565.6 3311001.9 3752066 862211.9 0 0 874773.2 1200757.2 7848206.2 3170674.1 6543326.5 3518863 1797815 1573873.1 2461084.9 3287073.2 3719462.4 3679242.9 7062104.3 1636006.5 4726718.5 2549950.2 4645860.2 3536467.1 827445.4 5003600.1 2124257.4 1841001.4 1141423.4 1500292.9 765262.5 3131708.7 7032446.1 7933805.8 4997653.5 6252659.3 1082491.1 1238514.8 2550667.9 1857661.6 3320356.2 6111029.1 2985779.6 6226367.3 4384377.6 6159233 665685.4 7055844.3 6018961.9 2402658 6766240.7 8567567.6 4239328.9 0 0 2863866.5 488548.9 5526330.5 4605493.6 7817791.1 1687634.9 1191869.1 6818374.4 2597077.5 1359658.9 2031191.7 2489803.6 3916302.1 2430650.6 2554070.7 5123352.7 1439262.5 3193101.3 6188877.7 4802008.9 7852544.4 4316257.8 3949104.7 3966389.4 2098973.9 5235541.6 2248803.1 7054584.2 1957023.6 4119797.7 1586647.1 2256871.8 2336276.7 3718811.5 5894400.5 4105696.8 9339452.8 3472463.1 9019459 972727.4 3264630.8 3147555.8 994080.4 580264.8 2879935 4884263.7 1058179.1 2116226.9 0 0 1430037.6 628971.6 1903708.4 4771425.7 4526102.1 6973471.4 8415635.4 5907632.1 3724783.9 4003834.2 3530976.4 5706209.6 888981.1 4513592.9 2269051.1 8176522.6 5293016.6 4952148.8 1103268.7 3669030 1742404.9 3151964.3 6560569 3349721.9 1393048.1 3355514.2 6181851.7 8709465.2 6841556.7 5681026.5 2633454.7 1671431.7 1961528 3055360.3 2850272.8 1058149.9 2439139.2 6796042.8 1293209.9 1223143 5594614.8 1423195.1 4022660.8 1231409.1 1967747.4 0 1066433.1 151.5407_106.7 C01294 1-Guanidino-1-deoxy-scyllo-inositol 4-phosphate;N-Amidino-scyllo-inosamine 4-phosphate M+2H Unique NA 151.5407 106.7 4 151.9498_295.2 0 1043012.7 0 0 1160311.2 0 1496090.7 953541.8 1070598 1639414.1 1485283.4 999745.1 979396.7 1030399.5 1129504.2 356262.5 1310985.2 727036.1 1342158.8 993532.2 520796.9 799942.6 1304185.6 1183204.7 1291624.9 0 0 0 996089.9 1522680.8 1484474.5 1449398.5 1449906.9 1077063.7 1314195 859732.9 807067.1 947135.6 1568165.8 402763.8 582103.8 1293114.1 637641.8 1302758.4 991177.4 681844.4 1337815.8 1598520.3 0 0 616855.3 414981 0 0 0 0 1055834.7 986355.5 1634322.6 1070544.4 1666616 1233102.2 1515154.1 1247446.5 804652.9 915669.2 1020043.1 746194.9 1471746.1 1879585.2 1135667.9 739683.9 1193452.7 964848.1 0 0 0 0 1170013.5 910233.5 822016.7 483668.3 1053406.6 1355544.4 987535.5 1219203.6 1090205.3 1176780.8 806344.4 1151549.9 1078898.5 801142.7 1104416.6 971556.5 576893.2 1086274.7 1241693 0 0 192442.8 374792.3 0 1139410.1 0 1051171.2 976412.4 1051645.8 1062624 732371.3 541575.8 605645 876633.2 1233064.7 519758.3 652098.7 685570 991513.2 651245.2 1356329.3 920908.9 1042147.1 1264604.2 856730.2 0 0 1328960.7 822520.4 914587 993834.1 1156224.8 1336631.9 1236873.1 1409326.3 1156371.9 972667.1 817204.3 1289837.9 1888966.7 1671573.2 989205.6 1730026.6 1237493.9 1113546 1514213 995416.4 1096994.2 0 0 273527.1 0 0 0 0 429810 1066832.6 806690.6 1361653.3 887764.7 923909.3 865707.4 669997.9 1313462.6 1193268.4 1026270 1362138 975595.3 1043143.3 1302435.7 1069208.4 797577.2 1589423.7 1412920.8 1201279.9 0 0 0 620527.8 569755.6 697526.8 957710.9 1058020.5 1725789.9 886718.4 1031374.2 948829.2 1226957.8 1586842.5 1340110.9 915638.6 1653969.4 919557.5 1613668 1331000.9 1727155.5 803084.5 732569.1 0 0 549938.9 1130736.7 0 0 1472665 1660814.5 849789 1099804.9 1079636.6 646663.2 712289.2 895343.9 663488.2 965006.6 1842383.4 954153.3 732890.3 1147547.5 896295 738261.7 1132855.6 650324.2 1084222.8 1362284 0 0 0 0 1088716.9 569498.6 1217678.6 725751.8 842351.6 1263340.8 1576500 1351687.9 996736.3 1185476.3 542372.5 1398017.3 1687622.1 1412170.1 927637.3 1433804.1 1088350.3 0 0 404452.7 1098839.8 151.9498_295.2 - - - - - 151.9498 295.2 4 151.9499_110.7 0 1267284.1 0 0 0 0 1668077.8 0 1504258.3 749773.9 0 0 0 801628.7 131987.6 0 2165512.7 1257700.6 622773.4 29910.9 77389.8 989.5 695029.3 1506756.5 26565.4 0 0 0 0 180878.9 1298689.7 549248.4 1942673.2 2886356.2 72720.8 233858.4 613963.4 724087.5 318980.5 0 330748.9 1628085 966881.6 546472.6 0 0 98793.6 95105 0 0 1957552.8 0 0 0 0 0 0 0 22969.6 0 0 1182455.6 0 0 999301.7 0 0 19085 784509.2 442064 0 1021918.8 383359.7 1059387.1 0 0 0 0 0 685705.1 416287.7 752748.3 1503943.7 732214.4 0 1952641.9 59555.2 1587623 21521.3 1089806.5 366668.4 2456540.9 1721313.8 551261.2 411784.6 846855.5 159390.8 0 0 0 0 0 0 0 452648.7 1090021.1 958882.5 2074263.5 0 38639.5 1039494.6 1474302.2 202346.4 912070.8 2150834.1 168269.2 500429.9 2026699.6 1539595.7 1094640.1 0 59031.8 349013.6 0 0 1318947.8 561038.9 0 416426.8 272949 135841.1 761172.1 2200320.8 290936 1116683.3 51088.3 0 1125604.1 214201.9 55458.7 333915.6 86598.9 229670 135726.9 13290.7 1413016 0 0 0 0 0 0 0 0 0 891235.4 0 477864.9 232935.7 438996.2 183360.4 570039 1000230 1890773.7 591942.4 2514412.5 271202.2 1171740.6 287749.4 155052 927936.6 726715.8 173944.7 0 0 0 237367.5 2563158.2 736770.7 227570.8 1550846.5 1684501.7 185326.1 168999 624555.1 155367.8 921024.7 190423.5 360203.6 164007.6 187236.4 247103.9 959399.9 113863.3 128582.5 420679.2 0 0 1100181.2 5190392.3 0 0 0 1306030.4 216518.6 509696 487252.6 289150.9 224303 888662.9 315523.4 1096194.2 512421.6 362693.6 330918.9 761625.2 665484.2 712357.6 491402.6 523051.3 325610.1 406029.5 0 0 0 0 820955.4 341507.6 644737.3 1179452.2 707520.3 346486.4 427465.4 554024.8 542005.1 856653.1 651096 811794.5 362322.2 698974.8 420548.6 593934.8 349650.1 0 0 539608 0 151.9499_110.7 - - - - - 151.9499 110.7 4 151.9696_18.4 0 219107.7 382124.9 264486.5 239077.1 355976.3 384845.5 477412.1 44875.2 233829.2 273011.4 424858.8 386351.9 329598.4 359604.9 498021.8 416240.8 317889.6 432238.2 381957.3 357140.4 416627.3 450928.3 539677.8 295777 407575 275573.6 314598.6 424975.2 261900.9 409443.5 422830.9 372214.1 473812.7 366403.4 0 478929 468867.4 354426.9 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 84672.6 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 1362381.8 0 0 0 0 0 0 0 0 0 177680.2 191549.8 190038.1 0 184556.2 0 0 160913.6 0 178732.2 0 0 176688.1 0 0 0 0 0 0 177633.5 188169.7 189271.7 195653.5 197265.9 0 0 0 0 0 0 0 0 0 0 0 127189.1 0 0 480513.4 0 137154 0 138588.3 0 0 0 0 0 159758.8 153481.7 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 1100363 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1159410.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251368.5 151.9696_18.4 C07279 2-Aminoethylarsonate;2-Aminoethylarsonic acid M+H-H2O Unique NA 151.9696 18.4 4 151.9835_202.6 0 0 0 0 466493.6 0 0 0 0 0 0 0 485230.5 0 2362672.1 0 0 0 0 0 0 0 0 0 637392.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 428303.4 379526.8 494053.3 0 0 0 0 0 0 0 445622.9 459919 478705.9 412517.5 407111 533642.7 0 748565.9 387592.1 406400.5 564687.8 550754.6 0 546491 623430.6 0 523263.6 511910.8 474219.5 0 4439925.6 456757.1 648916 516738.1 628865.9 0 813275.5 710332.6 0 672487.8 0 508336.6 0 478870.7 0 563466.8 0 0 572567.9 0 660274.1 0 0 0 0 0 0 0 143207.7 566504 265538.9 0 278717.5 2219477 355035.5 0 0 0 265254.5 0 1649370.9 0 0 0 1613030.8 468744.5 0 0 0 252556.7 0 407469.9 357536.2 0 0 0 0 0 0 0 0 0 1327025.9 431988.6 174445.1 123507.1 522927.2 717577.6 0 0 1690904.8 0 0 822296.1 0 0 0 0 0 0 0 0 0 2055127.6 0 1452320.8 0 0 0 0 0 0 0 0 697102.2 0 0 0 0 0 0 0 565311.3 0 0 0 0 0 149599.4 0 142054.5 0 0 0 805088.4 0 0 0 0 0 1135864.5 0 0 0 0 0 0 455950.1 0 554670.3 453609.9 1051850.6 576947.8 557454.8 0 791651.3 385343.5 271767.1 514524.1 567563.6 950407.3 0 0 0 854555.2 1152396.4 0 0 0 554105.6 0 0 0 0 0 0 263094.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.9835_202.6 C19175 Dimethylcarbamoyl chloride M+2Na-H Unique NA 151.9835 202.6 4 152.0165_210.6 1107310.8 1640062.3 146550.1 864444.5 1547255 567229.1 946751.6 2097834.6 2691048.4 1018407.6 1258080.1 2509948.7 2614592.1 975401.6 1905033.5 1701034.3 734238.1 1873545.2 1956718 1578256.5 1991078.4 542206.3 1632662.4 1535723 1914548.6 2765233.9 1597504 1164940.1 1351925.4 2268853.1 1365110.7 2002436.3 1551139.5 2160560.1 1731789.1 3556991.2 601835.3 1719660.9 2796079.7 1195462.4 2732359.6 1942638.3 3011123.2 1488999.1 1947851.9 1066269.7 1200326.7 2473993.8 1993830.3 682259.6 1412917.5 1369208.5 1668203.5 1635165.6 1384065.1 1483435.8 1833238.8 717761.6 1780770.7 891941.7 1418448.5 1603343.6 1499012 940729.5 1184910.5 2178131.8 1242299.5 1400789.5 1208144.9 981155.3 1926375.7 1698858.8 3435190.3 1669043.9 3921258.1 2067079 1965336.1 911175.4 2258154.7 1909515.8 2088879.9 1479882.2 1969273 1512407.7 1330565.6 876649.5 1808796.9 1793697.5 1017973.4 1040056.3 2047594.9 1198151.5 1542748.5 1989420.1 2208204.1 1144071.6 1969612.8 3973865.8 2262402.6 4128938.7 2672418.8 2858315.5 1553142.7 2970076.3 1850967 2379716.5 1250309.2 1908374.3 2331703.3 520032.5 1354131.3 1301499 910589.1 895501.2 2542828.2 795142.1 2348941.2 1613316.3 894601.9 1397375.8 1403540.1 785433 398500 1267690.1 992920.9 1399622.9 2559316.4 1818732.6 1163470.1 1857708.5 1789300.8 1420342.5 498644 688297.8 1261237.4 2010781.2 1486193.3 2437530.6 2612781.6 2055118.2 1367476.9 1506404.1 1932236.5 2309353.8 1774670.9 596136.9 1976319.2 2048145.4 2086830.6 1235063.9 1054114.8 779193.5 1425674.5 1823006.1 932158.3 1689137.5 2543186.9 1741333.3 1275791.2 1787946.5 1778602.3 1603421.1 2324205.5 2267086.8 271562.5 1693152 988244.4 913439.9 2404962.2 1851606.1 1158877 1774675.8 2169930 1291198.4 2081122.4 923744.2 2493164.2 3400364.2 1762310.5 2234731.5 1470604 1275211.8 1976409.6 323272.3 1684023.5 2515388.8 2110968.9 1980798 1243399.6 999045.4 2421837.8 1690491.3 2062149.1 399642.5 1342178.7 1015245.8 3479083.2 2008260.9 1539349 2449123 2665088.3 2495226.4 1068222.1 1187298.2 1467611.6 830112 1201450.1 1519272.4 1599600.8 1596363.8 1438471.5 760178.3 479540.5 1131407.3 1483904.9 949574 2528781.3 1582003.2 1352745.3 1161179.3 1479652.5 3466843.3 3013735.2 3982755.9 2355305.8 1720143.6 2456815 2410279.7 963538.6 1867123.5 1672740.8 749312.9 896188.4 1575411.9 2333623.1 2659153.8 1241354.3 2008031.8 2312184.1 1017630.9 1986419.1 1598194.3 1784185.7 2350876.2 935728.7 2065037.4 1024797.3 152.0165_210.6 C16285 Thiobenzamide SS-dioxide M+H-H2O Unique NA 152.0165 210.6 4 152.0166_18.4 145804 309499.5 368706.4 357053.7 417803.3 546205.4 512842.4 513294 438585.4 602393.7 948975.3 672405.7 541092.5 465825.6 482982.7 524622.9 709832.5 569509.4 583462.3 703766.8 665508.9 1668155.3 673266.8 2031970.7 743414.1 651528.8 533106.8 714094.7 747709.4 640433.7 687285.9 830724.6 825864.2 1455393.7 856923.9 907008.2 704913.5 971757 881766.9 1021659.5 719385.7 662291.9 695062 801445 846875.5 832446.1 803038.1 647680.7 707083.7 937991.3 776042.2 548645.3 620064.7 535883.3 598312.7 611436 575117.6 685759.6 798674.4 650543.9 676912.1 882342.4 680578.8 598598.9 2486696.2 651051.8 575355.8 687384.3 630153.3 788366.4 707993.4 1031571.4 918916.1 819306.8 738478.9 726265.5 757590.6 740174.6 815462 679875.5 829192.1 560934.2 807503.4 746074.9 539907.6 575162.1 717452.7 636799.3 607676.3 608133.2 2165331.8 535431.1 1713492.6 762786.4 718754.7 692415 686652.7 625035.6 893516.3 805740.8 1155047 1070419.7 1152307 1119586.2 1052000.6 1023531.6 800914.3 672159.3 560501 409269.5 547160.9 548827.7 473678.4 540837.2 343504.2 668834.9 470828.1 729279.4 663267.4 668820.4 656479.1 595255.6 617032.5 439776.4 510692.2 603261.8 542537.8 625706.7 580697.3 500508.1 1805247.9 595064.9 621702.4 512723.2 603417.1 2384936.7 756486.3 827640.7 559280.9 598120.1 617169.2 633738.3 614807.8 528978.9 517530.5 558217.9 508298.9 525397.8 554560.3 458208.5 539073.9 577513.1 494423 2247099.2 699860.1 385348.8 504789.4 520892.1 840317.7 512738.9 325079.8 505298 659600.9 559419.8 658453 422156 456368.8 707159.6 674936 413687.4 769738 1976326 931709.8 517444 431740.3 578814.9 614192.9 1040938.6 786371.4 607835.1 676302.1 574465.9 834786.7 584575.6 809817.4 831754.4 776627.9 986120.8 789539.2 608486.9 779449.2 843903.8 847511 719744 721471.7 804026.3 686213.3 548428.4 762121.7 453760.2 445265.7 396975.3 413554.3 538258.1 778205.2 542445.1 560054.8 1468945.2 580513.9 625386.6 599968.9 722707.4 353739.8 609687.9 643540.3 1280685.6 532239.9 2130371.2 619433.6 548834.3 826750.2 883517.5 948748 670756 867468.8 854801.8 1717149.8 632939.8 709219.9 689797.9 228749.1 665488 633833 1154874.9 1140968.5 657221.8 407091.5 561811.5 869599.8 578022.9 641850.9 821705.9 986302.9 897807 616121.7 638047.3 682061.9 152.0166_18.4 C16285 Thiobenzamide SS-dioxide M+H-H2O Unique NA 152.0166 18.4 4 152.0221_43.7 64072874.2 91745564.4 50045912.4 55801591.3 101863679.2 150020837.7 72336436 50437014.5 138573251.1 115525404.6 67560663 93071883.2 86353642.4 143870704.6 94713210.4 63757176.8 121622142.6 114593075.4 133314393.4 88766491.1 118923070.6 168702806.3 89253226.1 89402033.7 141981412.4 61580746.7 64167846.4 167055118.7 182368015 120104508.8 115289091.4 105230917.5 93538651.7 106211121.6 377544487.7 78606987.5 94482351.9 121262020.2 94207428.3 88759293.7 96829563.3 133833759.6 126512289.9 83632182.1 90918505.6 147429623.7 51973449.2 96466822.9 53340686.4 48015908.6 66120593.6 148575346.8 110438472 128481155.1 75211527.5 98807975.5 94606863.9 107905137.6 133238132.9 123865312.1 134579862.9 127046110.9 131912361.1 69183774 135894691.9 174550980.3 135838859.5 82362256.8 119169152.2 142048870.9 94486153.9 96547365.9 114596703.1 51788452.8 79553119.8 85384712.3 90364854.2 145460407.4 117946879.9 73711595 87434173.4 90981891.2 358973363.1 53841414.9 83249908.4 81082547.8 63344733.9 78647195.3 149121885.1 103476268.3 149460165.3 69852279.2 51336803.3 82743851.4 62171182.3 110003844.4 75829769.8 42628493.1 51562362.4 68656627.9 87599497.5 66722835.8 75203852.4 153647365.8 109463903.5 78538884.7 136975338.8 96292330.3 100295858.9 157578030.8 167745858.4 93636489.8 134717414.4 108003797.1 109057169.6 111595030 113346025.9 88956519 114512671.7 79864755.8 99481360.9 115632284.7 110152853.3 68052731.6 107929164.6 60973360.4 426947340.9 91398408.6 69293764.6 100954307.5 84325272.4 89856092.6 142727955.1 112142422.7 89336660.9 56056485.6 109324609.5 35106189.3 85217226.5 79481527.7 125888683 117644585.9 78869370.7 86086901.9 117633195 84472777.3 111918799 119551388.3 131307226.6 109593566.5 273174003.6 38599008.8 119208287.9 97698882.6 242485433.2 117107906 77997778 94435319.7 89796771.8 124863564.1 200643235.2 123485405 89827376.9 82323063 129520699.1 331152403.8 104196733.3 106191024.4 80145859.4 81104988.3 95813299 130017143.3 137879168.4 104128065.8 39284194.4 60466088.6 80103211.4 63991212.5 116225357.5 118666551.1 72412565.4 97168033.6 83448553.9 75495176.5 106844393.3 90082574 120262397 79699401.9 118260689.8 98329572.1 86974216.8 87132205.4 74404042.4 100747082.3 144249247.7 122982293.7 126491514.1 88754304.7 52216549.2 68951466.5 45318732.9 62832714 112254797.7 233294097.2 102859019.3 113125586.8 197684405 135400334.6 121620186.2 82585774.9 44322447.7 82302177.4 269897167.6 102482010.3 97246806.1 121058405.9 120538994.6 158817330 80342622.1 85605525 82097658.2 165829568.8 57071642.3 51465603.4 133321261.3 141612588.7 116972712.2 95469631 89585653.5 91239426.2 159631015 84792267.3 72887029.4 105824304.3 171526538.3 89115364.9 115391303.5 122056416.3 90953166.4 156270632 62567986.9 174556225.3 48110318.3 32340829.6 38496364.8 36560835 56371721.8 152.0221_43.7 C17722 Narcobarbital M+2H Unique NA 152.0221 43.7 4 152.0322_86.8 12257761.9 12435873.6 13642615.4 13931671.3 16877724.8 16487133.5 16976369 16106050.2 17565213.7 7540729.9 13461094.9 16007342.9 13828295.9 13312265.9 18816165.9 13309536.7 14074248.8 17751134.8 15792817.4 16358382.3 17515146.1 17481435.8 14935381.6 14260584.9 18314320.4 10137515.9 16079312.9 14017656 20948805.8 11045108 14465301 16119932.1 12838204 14169694 19758640.1 11741557.5 14007972.6 19200244.1 16806189.2 14593237.1 15591065 15309101.8 16004184.6 15918702 16313395.9 20031206.3 16759189.3 15157489.4 11010052.5 10631400.9 16292739.5 20827522.7 25819623.9 18071699 13680219 13448180.1 13584050.4 14712284.8 12877463.5 14929134.6 16964826.1 14069253.3 15614366.6 14075526.7 17316353.6 18114435.4 14841815.6 15030868.5 15409387.9 17752822.1 11201673.3 14045539.1 14687454.6 16597402 19252715.8 20098363.1 13821241.5 17267062.5 15339386.2 16301139.2 14004518 19237873.2 23672453.3 14458388.1 13500731.6 14200379.1 13627749.9 15115263.2 16276272.8 12496823.9 15127775.4 12204044.2 12963231.4 15101549.4 13022168.3 15303630.7 15099463 13968332 13723078.1 17738115.9 15084345.6 14844792.3 13716366.9 15646457.5 15545984.4 13687445.2 15318259.3 13796021.9 15082219.9 16536990.8 18004847.2 17215897 18742879.8 16852569.1 15978330.4 13920803.8 14223645.8 12121095.9 14178450.3 13270700.5 15142332.3 16080776.3 13972318.5 13838429.1 15034714.8 13249548.5 24665322.1 14203325.4 12354494.4 14932763.3 13218338.2 13098387.5 15256543.8 15714100.9 12765431.8 12895550.8 14436020.7 17219972.4 13536182.7 16127144.6 16046173.6 14882753.9 15607468.5 13916089.3 16532673.6 20488545.4 23504537.5 20999762.5 23223270.6 13038174.1 15588387.5 5970543.9 14153263.8 11013950.9 15857877.8 11045632.3 13681805.1 13002953.9 10721536.7 16754670 14478668.9 15529536.8 12077680.6 13747373.2 14352517.7 23114087 14656727.8 15508261.3 14667976.2 16363474.1 14340581.3 16730100.3 16199789.7 19436800.5 7755428.8 13938500.1 16026955 19994220.1 16952455.9 18160118.4 17857795.4 16737321.3 15124204.3 15968090.1 15961020.5 14692398.5 16743087.2 14961536.4 17586831.8 14630505.1 15928983 15548892.5 15980860.5 15731131.8 15782924.7 16336303 17325777.3 11716133.4 15316899.3 13941803.2 15273837.8 10957179.8 18220349.1 13739455.1 18480277.3 19533457.1 16368133.9 16778685.1 18208597.1 13021342.5 17624263.3 17485729.8 13331783.5 17924054 15698491.6 17462457.6 18204728.8 16733865.7 14377193.4 15704983.2 17449568.3 18850792.9 18883083.1 17783940.3 16360309.6 17437655.8 15400821.6 16079907.9 12963096.3 14389436.5 16024022.2 12522068.8 15190198.3 11765985.4 20436208.2 14042430.2 15019955.7 16804407.5 12309857.2 15271300.4 13722801.6 12973251.6 14387987.3 10158057.2 9105956.4 8062687.5 13608688.8 152.0322_86.8 C00022;C00222;C12069;C20363 Pyruvate;Pyruvic acid;2-Oxopropanoate;2-Oxopropanoic acid;Pyroracemic acid;3-Oxopropanoate;Malonate semialdehyde;3-Hydroxypropenoate;Ethylene carbonate;13-Dioxolan-2-one M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple InChIKey=LCTONWCANYUPML-UHFFFAOYSA-N;InChIKey=OAKURXIZZOAYBC-UHFFFAOYSA-N;NA;NA 152.0322 86.8 4;4;4;4 152.037_287.6 4759557.3 14194904.7 9072869.2 5199138.2 5815945.8 5023441.7 4397131.5 5498278.2 4345279.1 5168511.5 4011716.6 2747254.8 4064409 4118307.3 5960091.8 2879448.9 5835079.2 4554468.6 5722695.1 5223420.8 5118676 0 3760763.7 6270011.6 4346162 9350426.3 14950559 4843024.2 6619214.3 5687469.4 6078458.8 5419444.1 3638211.2 6159976.3 7214673.5 4660431.9 5096684.9 4231109.4 5295482.5 5447910.5 6471957.5 6257097.5 5744173.1 0 7605003.6 7805269.2 0 6940653.7 10149284.3 10060030.6 9241266.5 6564120.9 4695417.8 3774620.8 0 8488223.5 5575498.6 10117389.7 7542472 5400871.8 0 11218008 11397336.7 8273630.8 6664692 6498702.7 8353751.3 5210677.1 0 8968107.4 6197906.8 6112252.1 7582827.7 3952624.1 3878899.3 3949084 9193330 4314255.5 5380822.7 7891336.2 5459742.8 9989314.1 8861366.5 7372526.8 5347323 2843829.1 4258637.6 6180253.9 4529504.2 2578542.8 5492811.1 3153741.8 583336.7 4466617.9 3254763.3 0 4163480.9 3335076.6 4112541.4 0 0 0 3795533.6 2407642.2 2920931.9 3462132.2 5901639.9 3472792.7 4912127.9 4190866.7 5798196.9 0 0 7677478.9 5428723.7 3574438.2 6567325.4 3495884.4 821747.2 6370739.1 0 7045277.6 6343420.7 0 8100279.9 6016926.8 5385544.5 7369054 4977888.3 4625812 3520158.5 6572974.8 6900792.8 7837033.2 3832702.8 2137201.6 6181385.8 5893918 9687718.3 11896016.2 6527935.5 10705059.4 8658779.7 4513799.1 9354722.9 0 5775730.6 0 4561489.9 6955243.3 3945631.2 2358931.1 4407637.3 3239204.3 0 5987766.7 6733195.7 8810091.4 5665065.2 4918105.5 0 0 0 5821582.9 2630610.9 6208509.1 7215835.4 1709065.4 9894999.3 4515244.9 8084662.8 6740047.4 5109180.9 3650172.5 3626248.6 7470841.9 8206067.9 7833398.4 7315527.7 8822625.5 7466468.8 8234705.4 6067685.8 5210113.7 4985317.2 4446650.3 7014362.4 6354275.6 8327005.3 4513767.5 5547363 6868791.7 4611344.3 5709236.5 4538964.7 7482310.8 4963237.2 2446612.5 4302626.2 3622277.2 3995639.8 4505003 8238751.4 7843715.3 7593367.7 7302476.4 4871929.9 8113651.8 8797707.5 2595174.7 8422705.2 10074927 2312203 4127101.5 7891446.8 6958983.2 7443872.4 8202129.1 6095490.4 6683110.2 6518440.9 3767773.3 2649296.7 3630952.8 8239139.5 6910032.4 4568456.3 6341400.9 6563759.3 6183596.4 5976421.6 3605256.1 3502238.2 5309438.2 3700503.8 4212967.7 0 6435168.7 6824991.6 6536642.5 5502616.6 5520299.4 6624790.5 0 1348048.6 0 444846.8 152.037_287.6 C19181 Methyl methanesulfonate;MMS M+ACN+H Unique NA 152.037 287.6 4 152.0512_77.1 0 3479047.2 0 542166.4 1048395.7 552711.8 752373.3 939249.4 1211220.4 0 803421.8 574911.3 744074.3 920548.9 866227.5 577246.4 1008482 1901415.3 897883.2 539225.2 848874.2 1391388.2 546450.5 678929 983305.2 529894.2 0 1307052 2260294.6 491110.6 933304.9 7238613.9 637406.4 1002281.4 836510.3 1846804.6 830875.6 1231277 811026.7 949708 935698.5 1028371.2 635780.5 698301.5 500662.7 742049.7 1098358.3 593507.5 0 3433632.2 0 476345.2 0 0 0 559669.2 693839.3 1300834.6 778629.9 639996.3 883072.3 479056 939796.5 844700.1 1156672.4 734220.6 3087069 569784.1 5737966.4 869005.6 5692701 885594.2 714967.9 550095.2 0 837545.9 987618.1 2277011 1854004.7 703569.3 1042781.8 798798.3 1536546.5 986799.9 808597.3 371208.1 727394.2 667996 1136208 1335412.1 897650.7 722374.3 653469.8 703416.2 705812.7 927472 748977 0 470148.4 552147.1 431920.3 0 507632.8 953671.8 948513.9 893956.4 1199151.8 1238875.6 529551.6 270030.1 1497273.2 1130775.5 800036.6 795261.3 835293.3 1342275.5 932463.3 630786 4495338.5 473766.2 570453 702354.5 843552.8 492796.1 917683.6 906602.6 2974619.4 347815.2 954813.2 1152192.3 928371 1630404.7 1045033.9 1149635.6 645039.6 1246823.9 857137.1 0 576779.4 989801.6 690965.4 856651.7 1077223.2 1053269 1226076.7 1281549 362849.3 0 6274872.4 2866470.7 0 0 2481292.8 0 0 343050.6 1140055.6 379863.8 682165.4 1292328.1 1602283.6 1084422 712911.6 0 939052.9 986434.3 999790.2 733013.5 858190.9 687684.8 926575.3 998550.8 5616839.8 0 0 0 631064.9 1120083.7 1047310.6 2207008.3 428068.7 0 980705.1 773555.6 1280615 1005698.4 1029712.6 587549.8 596566.8 759747.7 954794.6 899604 675257.3 1019730.5 1558524.4 694985.3 502089.6 853443.2 0 0 0 0 633426.6 570171.4 917131.2 667388.5 745767.1 1535074.4 4507218.5 1117166.7 977645.5 1023015.8 0 5102107.6 1221146.4 500839.8 1993529.2 1524095.2 800963 622695.9 1107850.6 0 0 1354916.9 1044384.6 885945.6 789983.1 901520.8 582607 988924.8 1022861.6 517641.4 833934.3 689081 0 537765.2 0 612938.3 4973913.2 1932204.5 826680.8 750405.5 669532.1 724022 0 452876.2 3182158.5 152.0512_77.1 C01275;C06605;C09964;C11342;C16149;C16214;C19014;C19768 (3E)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate;trans-2-Carboxybenzalpyruvate;Aminoparathion;Purpurogallin;Oxolinic acid;(3Z)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate;cis-2-Carboxybenzalpyruvate;3-6-(Carboxymethylene)cyclohexa-24-dien-1-ylidene-2-oxopropanate;Prothoate;5-Deoxy-5-chloroadenosine M+2ACN+2H;M+ACN+2H;M+2ACN+2H;M+ACN+2H;M+2ACN+2H;M+2ACN+2H;M+H+NH4;M+H+NH4 Multiple NA;InChIKey=XIZOTXGJXSTQDI-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA 152.0512 77.1 4;4;4;4;4;4;4;4 152.0548_67.6 6524277.7 3501634.4 5786911.3 5322246.2 11042246.6 8840337.2 9033051.5 9799525.8 10237130.9 11169172.4 3405288.2 7241505.4 7713177 9846473 7974762.5 7233982.6 8845645.5 8200117.8 6427047.3 8887379.7 7768388.1 11652945.5 7630030.5 6331572.1 7502865.3 7299173.1 5913897.8 21407878.5 12937842.2 3115980 10322522 8294769.2 5426855.6 7759970.8 14402138.5 6309321.1 7553184.5 8304473.5 16115865.2 8817992 7302859.6 6215207 8217897.5 10887518.3 10274840.4 8939910.6 8178132.1 12349960.4 4917828.5 14185733.1 4439151.9 3806119.8 6709344.8 4418112.3 7517118.7 10176504.4 8261817.3 8500375.5 13685164.4 13549042.6 8137175.5 19625010.2 6712221.6 11448532 15546988.1 10443561.2 7371663.1 9795957.9 5573448.2 6460251.8 10433118.9 5870804.3 8518352.2 7496730.5 6427488.2 5349733.5 5172321.3 9358425.9 9124334.1 6031858.8 8715897 7848596 12964785.7 13748423.7 11087946.8 9371805 8872185.8 11574344.5 7890859.1 7740608.6 13707853 5657372.2 5403621.2 8558552.7 7885539.9 13533637.5 8280136.8 5266994.2 5245297.8 3387665.3 3803305.5 9659156.8 4733632.3 6760943.3 8499002.4 11657426.2 11821987.9 7984776.6 7505277.7 12369766 17440743 14510079.3 14562804.6 9726941.9 8234943.1 6505185.2 5810510.9 13206217 6279574.5 8761734.7 7810746.4 11556782.9 7534918.1 5960203.6 5327738 7233540.5 6060385.9 7881216.2 9243734.3 14973576 8168119.2 6058946.2 7161261.6 8045937.5 6445472.7 10664933.6 10013871.5 2294668.6 7371961 10081675.3 14495655.7 5714009.1 8728155.2 6736519.4 8747649.3 15349776 7103565.4 6126154.1 3788894 3873481 5296696.7 3701519.4 8115590.5 5048178.5 15083660.4 6390894.2 7922660.4 16355842.7 5996148.5 6716052 8439279.5 11050743.3 5111376.7 8991395.1 6434949 9954823 7673545.8 7335659.4 8697784.9 8178303.1 10987196.2 12373670.2 11198009.2 5655324.1 3905000.4 7923885.1 5852239.5 8104816.1 7764470 8520945.3 10905226 6514279.7 7646052.9 9157909.4 11580594 8875302.2 11515812 7010259.6 18675667.8 8011573 9061717 11783767.8 9541732.1 12387072.2 7750591.9 13790157.4 5826534.7 3282647.7 3736454.5 4376870.1 7302897 5814474.8 8853308.9 10456862.4 12101174.4 11635511.1 12689636.9 12942124.7 11021370.2 4940154.5 6671290 10217531.4 8435757.4 11710508.7 8083859.5 10681942.9 10034060.1 8125725.2 5608944.3 8156686.4 8769640.3 9168805.4 9164701.8 5772349.1 9663742.4 8861720.1 10414767 13614701.6 11386238 8868777.3 7708255.9 6933871.8 5413067.7 7162370.8 2105198.2 8224586.7 8520985.6 22581673 4581524.2 8093707.8 7641697.2 9057102.2 9049887 4081069.5 5022611.6 3943869.9 6719328.7 152.0548_67.6 C14853;C18812 Benzoapyrene-78-dihydrodiol-910-oxide;78-Dihydro-78-dihydroxybenzoapyrene 910-oxide;Thidiazuron M+2H;M+2ACN+2H Multiple NA;NA 152.0548 67.6 4;4 152.0627_52.8 0 0 0 1165637.9 5424034.7 916513.1 779223.3 866233.5 2491538.7 2724944 2837127.2 381169.9 2998964.1 3358130.5 714732.8 666910.9 781980.2 807338.7 521420.8 751103.1 1657610.9 550939.7 6116941.9 2916266.6 3092675.5 0 0 0 586165.8 70938.6 809463.9 651592.7 340628.7 4933947.2 1174276.8 416312 632969.8 529419.2 1733374.5 1560532.2 625128.6 447413.3 566377.9 799863.3 8854007.9 1962553.3 3502693.1 957518.7 0 0 0 0 0 0 281211.9 1371563.9 2085641.7 619869.6 249668.9 472933.8 509250 600947.1 303844.2 336778.9 1875342.3 1371557 440764.8 368517.9 0 395189.6 2787095.8 943387.1 510529.3 515833.3 0 0 1608403.5 470114.8 488968.6 4904123.2 7002922.1 7158691.2 3313910.7 1365022.5 579119.2 2844536 559624.6 4505381.3 424615.7 4348420.5 367427 333445.6 404384.3 1110179.6 2084941.8 4574805.7 5284733.8 0 3333961.3 0 0 0 2050484 424368.6 1311482.9 7235158.8 593037.7 5395714.5 681353.7 2042117.1 581706.7 4688599.8 2996745.4 2282723.2 219529 1463163.3 752060.5 4111222.9 1830130.1 1182562.1 878672.1 492857 5728633.7 0 0 411930.2 0 475402.7 2570763.3 559086.3 591092.3 816266.1 482071.5 468057.3 3916456.8 3871820.7 0 0 500334.6 1121386.5 6797649.3 330464.9 2238705.8 454701.4 317384.1 342804.9 0 0 0 0 0 0 173152.6 0 0 1721605.8 274671 1325286.3 4139807.9 410644.3 2930769.4 3764251 0 0 1319238.8 0 151124.1 121180.4 3473563.1 2210535.8 271487.4 596095.7 2856721.3 0 0 0 29551.5 4455891.7 175923.6 3317123.2 803316.5 71436.6 2721645.9 7762097.4 998100.2 393561 2326842.1 3263871.5 1758162.1 331393.3 416353.3 2294061.8 6143033.3 455254.6 0 179565.8 0 0 0 0 0 0 555319 9901267.7 571905.8 2403032.2 560902.7 619747.6 614775.8 826325 1259651.5 2777275 1216515.8 1644405.9 2403112.6 2922251.9 1161274.4 2545169.8 352490.7 3547884.2 674575.2 3328298.7 0 0 583372.6 775930.7 794770.4 2009966.8 566610 979001.3 633634.3 2217497.2 1646151 1967933.3 0 651502 605534.4 898839.6 2862767 817423.1 896523.8 658001.2 1687135.8 8001354.2 0 352128.9 2325488.5 152.0627_52.8 C10134;C11102;C11104;C11259;C15486;C16583;C16597;C19174;C19222;C19223;C19390;C19393;C19394;C19465;C19466;C19467 Buchananine;Hymexazol O-glucoside;HOG;Hymexazol N-glucoside;HNG;Bicozamycin;Bicyclomycin;3-Deamino-3-oxonicotianamine;(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;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+H+NH4;M+ACN+2H;M+ACN+2H;M+2H;M+2H;M+2ACN+2H;M+2ACN+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;NA;NA;NA;NA;NA 152.0627 52.8 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 152.0683_59.1 0 783506.5 0 0 0 0 0 1113406.2 1365901 2685591.2 0 0 837322.8 2266388.4 746468.2 0 3466348.4 0 0 0 2088242.9 0 0 0 4262701.3 0 0 0 0 392367.5 4061205 2818622.9 0 1701948.7 5513675.9 0 0 3235866.8 3848788.2 0 0 1774573.8 1032358.1 0 0 376643.5 0 1964387.1 0 0 1285537.6 2465546.5 0 0 0 0 0 1702026.8 2603490.2 2186183.5 1623232.5 0 1697571.4 0 4203828.7 1760854 1524180.5 74357.3 1228116.6 2366072 0 0 1926165.4 0 1265534.7 0 0 2187176.4 2171167.3 991738.5 0 2030409.3 1652164.1 1823050.3 3162268.3 1646790.8 1912953.8 0 1779974.9 0 0 1148745.3 0 7055232.7 4934551.3 1582564 1937613.2 0 0 1626259.2 1781054.4 0 0 1282237 1505602.2 601954.1 0 1592770 3085977.3 1695570.6 0 4167303.9 1666342.9 0 1480634.6 2330764.5 1543514.2 311231.8 1289197.4 2697571 3763314.1 1656752.4 2468479.9 0 0 1410462.4 0 5786004.6 660322.3 828050.5 2108757.5 0 2540175.5 5537940.3 0 872312 0 0 0 0 4099511.3 0 0 0 0 3886552.8 2341856.2 0 3468861.4 2717497.7 0 0 5509773.5 0 0 1881097.2 0 0 1860515.5 4323266.9 2195858.1 2528683.1 0 0 2613206.3 0 670165.5 1495303.7 0 1468016.5 0 5561787.3 1188019.6 0 0 0 689446 0 6218672.3 1727216.8 0 2308004.7 3068771.1 4187041.4 0 955962.9 2667728 3953359.4 0 2360858.9 0 720228 1451321.2 0 2543068 1828971.6 1667124.4 0 979764.9 0 0 0 1901929.1 0 5061279.4 7026788.6 1703890.1 4103814.2 3836528.1 2540799.9 1519694.7 1313060.8 0 3000412.8 1471435.3 3552198 1353250 0 1947704.6 5389139.6 1539702.2 1157259.3 0 0 0 0 1777184 1249012.8 0 0 0 1363144.1 957239.1 0 0 0 0 0 1978523.7 0 2113212.9 1644631.5 0 0 0 1192251.8 0 152.0683_59.1 - - - - - 152.0683 59.1 4 152.0707_109.3 1839530.4 594733 785644.4 2503707.2 1893443.5 1618246 1899531.9 1617528.3 482735.8 633768.6 1045462.5 1313352.4 752418.3 806696.5 1072407.1 1214654.7 1042947.7 550282.9 523775.8 1602339.3 579090.6 995772.7 838834.1 1152298.8 783426.8 1574939.5 1484192.9 2327456.2 1238264.6 621668.3 2007614 1501701.1 1582575.7 761409.2 806132 1299136.2 877604 1070373.8 1408919.8 891336.6 1475341 1491719.8 650990.8 1163155 933262.7 1304596.5 1122043.5 708026.8 1819644.6 1451414 1775834.4 2297314.7 2648398.8 1964706.6 1700005.2 1169643.8 1102577.6 1539658.6 1007320.6 724698.8 1221626.4 444931.9 713274.4 823994.6 684734.3 998354.1 951487.5 718970.9 1012194.2 1012204.7 925889.1 1004569.2 912319 1092932.3 2639136.6 1771811.1 1957239.6 1218466.2 1133048.7 601817.6 951438.8 894582 1311454.5 1880483.4 689891.7 844068.6 1052271.5 884516.1 1156704.1 1500581.4 1227958.7 718110.2 1341408.8 1298536.6 950392.8 1337893.9 1464075.2 1832166.7 1139105.6 1942251.1 2243895.4 1393040.9 1130065.3 2085726.4 1209285.5 1666720.2 1087955 1405139.7 581830.1 1144351.5 1094637.8 1186135.2 1231199.3 918176.7 1408333.7 945290.4 905569.7 1294699.4 1307262.1 1083278.6 791524.3 1156754 621498.1 1174304.9 1702098.5 1110748.5 866777.3 1009786.7 633894.7 1139252 1033973.7 946586.7 1358263.9 1426023.6 725741.2 1151629.8 1486525.1 594186.1 746539 1042982.2 1033099.6 602741 1282521.5 1341882.9 574878.4 928066.4 2429203 2484978.6 2928568.5 962557.3 1894967.3 803661.7 1881170.3 1383451 1480415.7 1622010.7 912869.1 1513880.8 782290.3 808096.8 1346101.9 640001.7 1137319.3 826971.3 1200179.5 1371871 1037143.8 468558.5 1600580.6 934359.8 787233.3 1138564.4 505203.9 2292926.6 1560103 2111732.5 345442.8 760844.6 1523182.4 1204843.7 1193253.3 1787004.5 862541 693453.6 1428038.4 723477 1486520.7 1119125.7 1395891.6 1721585.5 1071638.6 964923 1703578.9 517247.2 1051302.3 782481 2419522.4 1545501.2 2142396.5 1574388.8 1369035.3 1735535 2018706.9 1552557 1398265.9 1196585.2 1014515.2 1373452.5 1448918.6 289781.1 1044994.6 1252779.6 768866.5 1054451.3 1366946.9 903029.9 1430931.1 1013839.6 1543939.5 1246384.9 743588.3 293064.4 1382752.9 1907791.5 2515834 1284131.2 2101685.9 970972.1 1618408 1721599.8 1371838.7 1388479.4 744454.4 953586.5 341082 1568588.3 442403.6 495227.1 1261426.9 1038074.5 1338124 1662808.8 707431.7 496743.2 1774339.4 2210557 1255443.4 152.0707_109.3 C02709;C03005;C03522;C04350;C04353;C06804;C07301;C16571;C17755;C17756;C18623;C20634 N-(Acetyloxy)benzenamine;N-Methylanthranilate;N-Methylanthranilic acid;2-(Methylamino)benzoic acid;N-Methyl-4-aminobenzoate;(E)-4-Hydroxyphenylacetaldehyde-oxime;(Z)-4-Hydroxyphenylacetaldehyde oxime;(Z)-4-Hydroxyphenylacetaldehyde oxime;Acetaminophen;Paracetamol;(R)-Mandelamide;2-Amino-3-methylbenzoate;Dopamine quinone;2-Descarboxy-cyclo-dopa;Indoline-56-diol;56-Indolinediol;L-Phenylglycine;Phenylglycine;O-Methyl anthranilate M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=WVMBPWMAQDVZCM-UHFFFAOYSA-N;NA;NA;NA;NA;NA;InChIKey=WNAJXPYVTFYEST-UHFFFAOYSA-N;NA;InChIKey=VGSVNUGKHOVSPK-UHFFFAOYSA-N;NA;NA 152.0707 109.3 3;3;3;3;3;3;3;3;3;3;3;3 152.0707_192.2 1425087.9 2870200.9 1786649.2 2611513.4 978666.2 1018503.9 1389333.3 2110426.8 1184884.7 1352508.1 1347892.1 1407848.3 1603895.7 1680810.5 1529882.9 901177.8 1539466.9 1198959.6 1546229.6 1081219.4 884429.4 1396552.4 1264144.5 1741343 1683157.1 1961988.1 2462226.3 2071871.3 1565431.2 2210927.8 1451784.6 1289259 1274956.6 1924970 1532690.2 1331324.2 1891081.6 1621047.1 997134.2 1225086.8 924256.1 1117066.1 1955692.5 1334152.2 1496886.9 1020469.1 965957.3 1384714.6 2641131.2 3183395.8 1800023.1 1585861.1 1488483.8 2854402.1 2523221.1 2034219.5 1608477.2 1415567.2 1459958.2 1381672.6 1732350.7 1286584.9 746419.4 1649453.3 792135.4 1104963.7 1962789.5 1634318.2 1779002.4 1016894.9 1470596.4 1409395.7 1052277.2 2058454.2 1924267.4 3417093.8 2045800 2078030.9 1313400.6 1604579.9 1375645.5 1580529.3 1069147 988312.9 814343.6 1401725.2 798585.7 1826519.4 1681284.6 1378092.2 1148412.7 1690129.6 1766882.7 1652610.5 1624834.7 1443699.6 826743.9 1592331.7 1551282.1 1837008.1 2010855.8 2090416.3 1736520.1 2284544 1780009.8 1974946.6 1670467.7 1794109.6 1818600.6 2106454.5 1997190.5 1475260.5 1680850.8 1248279.3 1892531.6 1717279.7 1459347.4 1796868.5 1063286.3 1128482.1 1309893.7 715126.7 1343196.4 1837765.8 2835127 1207122.5 1786870.4 1310584.5 1422604.3 1081720.1 872308.4 1314986.5 1585083.2 1219967.8 1214820.6 1018795 1836914.6 1945479.5 1102927.9 1177455.7 585742.5 1119306.9 775710.4 1734292.8 1798060.3 1015810.9 2162443.4 3346626.7 1851014.4 1453127.2 2017924.9 2948263.5 2375296.4 3270321.7 1913016.5 2397163.8 765670.3 1201837.3 1370641.8 1399699.3 1385815.8 978542.7 1332282 1583633.6 797563 944817.1 1562187.2 719052.7 1557956.9 1559090.8 1853023.5 1419816.8 1991502.6 1969223.5 1883229.3 1789958.4 1285673.6 1065910.1 1682208.8 1173253.3 1174289.5 1787055.1 1148536.5 1029787.2 1528132.8 1151150.8 1876630.7 1557753.6 1311488.3 1657410.5 1463010.8 1818388.3 1341641.5 1256508.2 1724763.9 1311768.4 2050385 2644872.3 1801454.5 2681664.2 2316900.2 2552168.1 1195773.6 1309526.2 1860583.5 1833880.3 1667025.4 1638912.2 1615604.4 1822631.8 1238099.2 1808074.3 1854266.3 1433213.8 812521.2 1221996.6 1031297.9 2242325.1 730598.2 1030333.1 1716633.4 1602063.1 2285803.1 2737399.8 1939332.3 1175938.7 1674349.2 1298089.8 967214.3 1841335.2 1510569.8 1465732.8 845507 1785529.9 2061140.4 970993.2 908216.3 1050673.5 1975389.5 1220594.6 782325.1 2072428.7 1284923 1817638.1 2217794.9 1855641.6 2067499.1 152.0707_192.2 C02709;C03005;C03522;C04350;C04353;C06804;C07301;C16571;C17755;C17756;C18623;C20634 N-(Acetyloxy)benzenamine;N-Methylanthranilate;N-Methylanthranilic acid;2-(Methylamino)benzoic acid;N-Methyl-4-aminobenzoate;(E)-4-Hydroxyphenylacetaldehyde-oxime;(Z)-4-Hydroxyphenylacetaldehyde oxime;(Z)-4-Hydroxyphenylacetaldehyde oxime;Acetaminophen;Paracetamol;(R)-Mandelamide;2-Amino-3-methylbenzoate;Dopamine quinone;2-Descarboxy-cyclo-dopa;Indoline-56-diol;56-Indolinediol;L-Phenylglycine;Phenylglycine;O-Methyl anthranilate M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=WVMBPWMAQDVZCM-UHFFFAOYSA-N;NA;NA;NA;NA;NA;InChIKey=WNAJXPYVTFYEST-UHFFFAOYSA-N;NA;InChIKey=VGSVNUGKHOVSPK-UHFFFAOYSA-N;NA;NA 152.0707 192.2 3;3;3;3;3;3;3;3;3;3;3;3 152.0739_71 20471303.5 8822915.5 9362140.5 9034018.3 14722906.9 7683502.6 7225646.8 6885246.7 7096714.5 7055779.1 7522456.3 7271144.9 9013188.9 7633552 7316644.2 6654151.9 7491359.2 7339377.7 6487906.2 8084182.1 7479646.5 7693171 7889078.6 8076063.8 7868012.7 7550699.8 7184965.5 8605825.2 10418202.6 7984495.8 7313745.1 8660729.3 6317424.9 6856090.4 7370951.3 6725371.9 6367275.7 7191832.5 6198470.8 7541850.7 9524865.1 6388725.1 7265815.8 14073175.6 12723657.1 13082071.1 15168328.5 13546546.1 7325920.2 6746997.5 17322351.8 17617238 14351700.4 13855167.3 7443498.9 8394207.3 7415469.9 7849089.6 11272954 9742794.3 9931024.5 10168971.4 12693199.8 9172678.6 11001963.3 9960550.6 9429582.6 9054601.2 14720710.2 12481031.5 7202228.2 7147213.6 8803849.1 10541912.2 10923451.2 10681765.2 8702953.4 12955926.6 9582013.7 11310063 10430261.6 16877571.7 17371540.4 8004222.4 7915481.8 8162718.5 6499938.3 8472836.7 9401682.6 5610142.2 7074299.4 6527041.2 5887676.7 7105050.5 7916248.9 7451925.5 7489926.9 5502229.9 5612091.7 10279009.3 10828549.6 7095807.5 6555026 6196085.9 10604157.2 8634674.2 10413425.9 8677225.3 9735335.2 12396973.5 10660651.8 10991447.3 9625665.2 10298213.3 10872873.2 8875893.2 7465836.8 6304583 6550810.5 6521113.5 7455247.5 7652697.3 6635497.7 7073380.1 7705327.6 7779198.8 10108958.3 8072110.4 6627746.5 7765737 7022884 6868068.8 8200655.8 8303218.8 8359759.5 6934394.4 6846882 18438791.7 6642047.7 17419377.7 10633060.6 6947626.6 12628445.2 9781523.5 8305174 10473155.4 12316392.7 12111052 20502370 12474914.6 15285540.7 1976028.7 5181149.9 4434789 8987424.3 2365883.2 5976083.6 6164863.6 7060512.5 10113327.1 8120182.1 9760283.6 7534596.3 5576018.3 4438032.8 10453111.7 8408362.4 8405281.7 4910997.9 9105671 9147852.7 7790547.8 7621308 13106602.8 2847030.5 8369069.3 12053955.5 10898668.2 8297072.4 14594185.8 11268375 8604346.1 6897424.4 9755109.7 10341622.2 9551736.9 8977008.1 8408737.8 14524264.6 11414809.1 8799838.1 11494312.7 10607620.7 9280765.1 7968707 9449653.1 9893105.6 7921734.7 9988427.8 13422056.3 7574435.3 7384045.7 9240890.3 6167455.6 10082004.9 9258224.4 10609028.9 11242307.9 11321060 12097887.2 11767888.8 10619291.1 10883596.6 13417272.4 11446667 14577156.6 10857322.8 10820546.3 10342797.8 9331137.3 9957781.7 10895438.4 10528726.3 10162162.9 14153875.7 9814154.7 10101911.2 9414342.4 9343886.3 10408241.1 8398820.8 6622067.8 5906982 6964359.3 0 6864052 6027469.3 7225476.1 5482661.8 7066939 5743600.8 3806705.7 5798644.3 3932169.2 3490614.3 5856234.9 5324928.6 152.0739_71 C07195 Vidarabine;9-beta-D-Arabino furanosyl adenine monohydrate M+H+NH4 Unique InChIKey=OIRDTQYFTABQOQ-UHTZMRCNSA-N 152.0739 71 4 152.1014_110.1 0 0 0 0 0 0 0 588750.3 0 0 0 273806.7 0 0 0 0 0 0 0 749554.1 290094.9 814700.9 523538.4 277903.9 340221.5 0 365857.3 495060.7 458159.1 975836.1 487451.1 428107.1 460454.9 671312.6 976471.2 519691 484314.3 665037.2 493261.2 471136.9 854856.5 1481262.3 381780.7 545679.2 929229.4 649564 317158.1 600713.9 1132856.3 318043.2 830522.8 163286.5 0 0 440639 789896.9 903866.9 358857.6 546998.3 605811 630884.2 682815 855808 714092.3 711564.1 946687.7 976248.3 483147.5 658816.4 554199.6 515751.8 724602 441975.2 445365.8 371108.6 42210.2 1453203.9 895481.9 1082561.6 928484.4 389771.3 559546.6 696942.4 401100.9 622375.5 398450.8 379162.6 598782.6 504499.6 391579.6 566795.4 1141449.6 311587.1 570809.8 800398.3 617585.1 1296637 490057.9 1137404.6 675437.3 234024.9 615268.3 547135.2 813328.9 967957.8 719155.8 997483.8 277179.5 857712.5 1135300 350977.2 1115279.5 1017346.1 911353.9 709621.1 975936 804536.4 460898.6 909370.2 681066.2 510871 1223214.4 258787.5 322736.1 745506.7 708351.9 674487 709172.2 635510.2 612687.3 697996.2 718505.9 550827.1 346308.4 532595.1 546213.1 185324.4 371904.8 894596 943366.6 807245.1 698126.7 528144.6 480369.4 307725.5 960709.8 575346 103110.6 70088.8 555983.9 604969 641529.3 787840.1 267797.2 768072 534949.9 688274.8 464831.9 323112.7 831471.1 1281070.9 466696.7 485137 313381.8 123569.2 547358 1015346.7 621956.7 885148.9 452392.5 185475.6 366211.3 1057256.9 792919.6 1422480.4 452577.3 993887.8 208209.5 464877.2 1099437.6 1202568.8 450031 729414.4 714587.9 787523.3 666790.6 580163.5 674486.8 937138.9 733231.5 522808.1 500669.2 675211.4 690740.1 772427.8 587713 898106.9 520430.6 452257.2 540890.8 695681.3 507734.5 781851.2 640703.3 430190.1 844088.6 660196.9 500197.9 683021.8 912127.6 443945.4 378912.5 464760.3 414803.4 1079568.6 1319904.6 808497 580424.6 943311.6 790306.1 444700.8 625795 1147794.9 749034.3 607645.8 1057653.5 893762.7 646623.5 764874.3 380246.8 1154148.4 414314.4 248290.6 915657.3 532505.8 320661.1 886037.9 1056477.4 897432.5 928506.6 445653.6 509380.7 256207.4 1257653.5 278798.8 256869.2 541706.3 152.1014_110.1 C08270;C19278 L-Canaline;Canaline;N-Nitrosodiethanolamine M+NH4;M+NH4 Multiple InChIKey=FQPGMQABJNQLLF-VKHMYHEASA-N;NA 152.1014 110.1 4;4 152.1014_216.7 0 0 0 0 826084.5 0 0 581587.3 261903.7 233782.9 233765.3 263419.4 381806.9 483198.2 745993 0 0 0 430759.3 865655.8 552085.5 701011.1 960371.3 952554.2 875149.2 0 873818 926856.8 1032775.5 849362.8 661711.7 913339.3 777930 1046882.6 913182.6 437063.4 849158.3 832100.4 1157131.8 892252 988658.2 818986.1 677496 683946.8 1270951 930141.4 1360323.1 867930 696080.6 1070748.8 689631.2 636793.6 0 979254.9 505763.9 477270.7 872488.7 397954.3 731233.2 652387.4 1065942.9 495729.6 1072347.5 783765.3 972243.4 658779.9 742910.3 1015375.6 1129429.8 1055272.1 715782.1 973738.4 952708.7 495102.3 1713027.2 831685.3 971576.2 441892 518155.2 787505.1 880451.3 264302.4 1141367.7 359680 678598.1 1040979.7 654905.8 819822.2 901698.3 1219006.6 1014061.9 570119.9 977037.2 612944.8 462303.3 661800.2 644226 831259.7 814786.6 804400.7 1313199.4 1029658.2 1231200.5 631370.5 984922.3 285696 926151.7 681236.6 757161.2 281770.6 668914.8 730937.3 402259.9 661146.1 561700.1 750329.3 543996.5 554441.3 918043.1 536763.2 660361.4 880897.8 664083.5 1070289 647870.5 802610.9 894867.1 978157.9 519039.5 862750.5 575975 792808.8 815482.5 1084306.6 1161016.2 1157065.5 485661 959401.2 602492 909516.5 699384.4 948962.6 959088 910392.4 1298554.8 511902.1 840413.3 1559525.5 1302302.9 1509335.2 832587.4 777737.3 636445.1 833414.8 946750.2 1618324.5 1054205 729651.5 633817 761729.6 645135.1 869979 736068 686598.2 884822.5 1188572 380106.3 1330002.7 621307.3 423429 971847.5 1188860.4 983526.6 709332.4 828509.7 575850.2 665789.7 740556.9 724829.5 759578.8 986915.8 576005 873998.6 632069.5 586192 1000191.1 345756.3 697115.1 1355192.5 503340.5 793819.9 701245.2 999452.1 556976.4 1063302.6 615740.9 771076.2 569275.7 1141226.4 1007147 861279.2 948753.8 393272.2 1413059.4 662373.3 825967.1 1499115.4 354666.6 1315189.7 951752.3 776889.4 926073.8 938146.7 567546.5 860656.6 754517.4 520540.5 537580.2 495052.9 636350.7 924382.3 894855.9 949695.9 883652 274894.5 994262.8 1006382.8 684332.3 1113043.2 885501.6 921381.5 673781.9 470740.3 758590.4 1224162.9 794928.6 709792.7 988328.3 534025.7 852190 859123.6 594859.1 447903.8 1178346.3 896041.1 632714.2 508538 152.1014_216.7 C08270;C19278 L-Canaline;Canaline;N-Nitrosodiethanolamine M+NH4;M+NH4 Multiple InChIKey=FQPGMQABJNQLLF-VKHMYHEASA-N;NA 152.1014 216.7 4;4 152.1282_184.7 2227581.8 986622.8 1320316.5 1259600.6 823651.4 1636705.3 559947.5 1128449.8 1142977.8 1493073.3 1794867.5 978035.2 1423628.8 827090.7 981048.2 1404495.5 1758241.4 1196215.3 1279427.7 1314811.5 1859204 1654772 1116901.4 1166828.9 1554266.7 1649838.6 1358567.7 1194672.7 1543563.4 1142759.7 1516013.2 1711989.4 782857.9 1072707.6 1513808 1693899.5 1127249 680000.2 583629.2 620390.4 1371174.6 1585109.1 1228670.2 1128899.7 1226672.4 1416241.6 1170439.4 1076929.9 1430445.7 1522251.1 1592121.8 1276400.3 1315220.2 858457.8 1479411 1316982.7 944834.7 688657.4 1149211.3 871441.7 2079373.7 1524541.1 1224734.7 1424700.5 1200774.1 1556426.8 1616622.9 824409.5 1896928 1429997 669431.3 1741258.7 1274957.6 1616811.7 614377.1 1501670 1323386.8 1202730 1250532.7 1325376.6 1024659.7 1420978.4 1303896.1 1139072.3 1362769.7 1331270.2 1071458.6 1459061.4 1223221.1 716560.2 1250416.4 738000.4 1365861.8 1120861.7 1255565.4 597564.5 1093771.1 2179671.9 1300018.9 1059306.4 1883717.3 2182239.7 2075353.4 1496483.8 1420927.7 1653713.9 1264183.9 1274884.5 688487.5 1680984.8 890620.6 1543980.2 670128.1 1290351.4 1028914.5 1026040.2 1407524.7 1052505.2 1574740.6 1417320.1 1226094.9 1725095 1510045.9 1088441.1 961697.9 1259208.7 754629.2 1189108 1712671.7 1583738.1 1186457.5 1265384.7 1156509.1 1223537.3 737746.9 1290502.8 1172855 1641027.7 1175757.9 790515 1076272.2 942744.6 1210000.1 1084979.9 1255617.9 1106585 891007.9 871094.2 902674.2 1613097.4 1221528 1100804.8 755710.5 1105090.9 749206.5 956514.4 1360866.3 1175896.6 1035371.2 1112546.3 1083395.2 1395011.9 1538310.8 1124599.3 1621538 1025853.5 1395994.8 1243890.1 1713207.2 1057197.1 764912.7 1521903 988641.7 1809330.9 1912876.6 1407727.5 1329838.2 1509531.9 818214.6 1383152.3 1215574.2 1086881.5 1049960.2 1412094.2 1135672.6 1061664.9 1771560.5 1865604.6 1479384.9 565653 807011.1 1927938.1 1168037.8 558824.2 1041297.1 1570376.3 910207.8 1585694.6 1414641.2 1250013.5 1363659.4 965938.6 995380.2 1073442.3 1424765.4 1107607.8 1565431.6 1012595.7 944378.2 1107846.3 1355010.8 1592536.9 1321264.6 1190060.2 1280926.1 996713.5 1759260.1 1571588.5 1086942.6 1555370.4 1125468 1415035.6 1069842.6 1823403.9 1365163.8 1296343 923124.5 1124706.7 640749.2 1222644.6 1509237.1 1141902.3 760204.1 927810.4 1585587.5 832699.8 422360.6 1570907.3 1172782.6 1128324.1 980197.1 1705501.3 1739034.6 872766 1649206.7 2234706.7 1495721 152.1282_184.7 - - - - - 152.1282 184.7 4 152.1282_237.8 2363398.2 1901567.2 1623274.7 1171128.7 1130136.1 1499589.8 1885511.6 1070273.9 1466462.3 1783209.7 1022085.7 782625.4 908266.8 961072.4 1188181 1008590.2 1382139.8 767389 495444.4 460812.6 1441850.8 1224503.9 1143520.1 1436523.8 1059771.8 903187 1049794.9 570303.7 1808678.2 803376.9 1330606.8 817968.1 1399748.4 1041100 1759510.3 1428681.8 660773.1 749422.9 1207270.1 726090.1 1180067.7 940348.4 1057317.2 288471.7 846725.3 1076351.2 740054 868952.4 1373394.4 1161505 961629.6 1562723.1 1341382.7 1744593.5 889896.4 1153034.1 884291.3 803166.7 1105685.8 380431.2 1215411.1 1143873.3 1082547.7 704312 831183.8 1833844 915084 1822527.6 961979.9 1459993.8 840237.6 1120897 663058.2 960318.8 2219161.2 1032898.2 1202761.8 1121230.9 1281638.9 1338576.9 649410.8 1177554.6 918831 1022019 780266.7 1049523.2 526645.7 940031.3 929837.8 772196.4 387305.8 1002936.6 1462257.9 852590.1 711388.2 1831564.3 1088890.6 1994540.5 1626271.8 1618060.8 1948659.7 2566323 1337000.3 592809.7 849563.2 1455940.9 908792.2 1085493.7 816688.6 1430860.3 1293408.5 1037907 1332452.8 1244689.1 990028.8 802442.8 1155065.7 854929.2 754811.9 907627.7 1177841.3 1348167.7 800609.2 1559010.1 997369.3 1496286.2 1413372.1 1080434.3 1181109.1 1582024.8 871574.3 1320706.5 593199.6 1175927.6 842345.1 487715.7 599368.9 1384093.8 1133747.6 702154.2 614517 1199704.2 738663.7 487518.2 744042.3 525414.8 957353.7 1363938.4 1418858.1 1565689 1134257 800320.7 819300.2 1134984.6 1229209.1 801946 763586.9 435222.2 1369677.6 1171453.2 936662.2 986535.9 1224344.1 564284.4 999424.5 911300 1482386.5 803023.3 1832949.9 790617 996941.8 599131 961798.6 1714356.7 833127.4 969227.2 314966.5 977937.7 512716.6 1811821.7 1249520.3 682106.4 752895.1 1319308.9 1355741.6 1388855.4 1683102 608332.1 624417.5 710974.4 917574.1 1411217.5 823219.4 1596286.6 1483140.8 1179433.3 2050810.3 1193146.3 1344143.4 1500118.9 989298.5 1452608.8 1348167.1 707043.8 924749 610798.9 734324.2 872291.6 862247.7 639179.8 945823.9 861638.4 1034718.7 845218.8 1282117.3 1078931.1 1170127.5 1114751.6 737296.9 1410291.2 1089999.1 1702586.4 1201921.6 1828944.5 1074008.3 1376061.2 782895.8 517088.9 1119493.2 1064564.4 1010652 1108349 1012104.4 607884.2 768864.5 638688.5 1405540.1 1317682.6 605485.1 792280.7 1282531.1 1042014.2 1449875.9 1401997 2535092.7 2314777.3 1174542.9 152.1282_237.8 - - - - - 152.1282 237.8 4 152.1475_49.4 4876156.7 2739355.6 3339033.3 3257862.8 617036.6 7080292.9 4714904.3 9671665.4 0 36136109.7 1193211.9 1365805.1 1653339 1965209.8 0 2572703.9 3863439.6 14026690 5794396.7 2504963.8 3164506.9 10431073 4692465.9 5264496.9 7053730 3572138.9 3555267.6 6608342.6 15237593.7 10870154.6 5891197.9 9221047 3074245.7 2340523.1 3050441.3 3253858.4 5916161.4 7378759.8 2079623.8 6337987.1 0 9060384.5 0 1978215.7 28731345.2 8659634.4 1749153.1 1828323.3 3276355.9 3303174.3 3335522.7 4700100.1 4514289.7 4782261.9 2711745.6 2266238.2 3408069.2 1744211.5 1748221.6 13505468.7 3843087.1 4580918.2 2777964.5 2186519.8 3085013.1 2705331.5 13081476.2 1865235.7 2676620.4 7673600.8 1006912.5 5600530.7 2618391.4 4727059 4460087.7 4630257.4 4869611.2 3868886.6 2247127.6 4675969 5878469.3 4364890.4 8127864.7 9653172.1 1523102.4 9048245.4 3065730.2 5206506.3 11542132.9 4232935 38973976.1 0 26315717.2 3302416.2 10604025.5 2427880.4 8040243.2 3716831 3535223.4 3918863.3 3668557.9 3493021.4 3480859.8 6702665.5 7942367.8 6178869.5 38943413.2 1751749.7 2439633.7 12762250.6 4095199.7 5725176.2 4928970.9 1824707.1 3817913.3 2644449.6 6694780.5 5621962.5 5661451.3 4392876.9 2008256.1 2838933 6242804.3 3403031.8 1694380.8 7634541.8 1768786.6 5639506.5 4350499.9 6630671.1 660423.3 6629122.7 13672519.7 4862050.5 14057891 8135537.3 30117493.8 0 4366932.6 2200195.7 2220005 7191340.2 2348060.7 6665869.9 2269917.6 3590792.4 5460320.5 5362480.8 3298120.8 5814331.9 2852448.7 2283384.9 3620549.8 9502235.9 2860537.8 4098594.8 3418353.9 5753823.3 6055397.4 9329585.7 18323871.8 3651989 3632386.8 5932734.2 12395315.1 9394938.2 1690353.5 36635527 2081786.9 1813336.4 5514239.5 6094733.2 17453535.7 3500904.5 1870332.5 1948606.1 2358750 13108775.4 5737536.5 7719022.6 2218397.5 5873608 30855215.5 1473941.7 2788906.7 4808479.5 3884637.7 4736490.1 5685918.2 1848792.4 2583648.8 4163430.5 3299171.4 3277639.8 6134184.3 5299856.8 4703348.8 4221270.7 2991576.6 3022342.9 2537899.3 2213720.1 0 1315303.7 7446649.9 1464863.8 6702896.3 15622880.1 20167292.3 4807996.4 1821192.6 1816679 29522991.5 1055923.5 5092536.2 1047127.1 24410463.8 13791702.7 7556169.5 7963560 2098617.4 6574656.2 2959610.9 3237935.2 1077352 13246963.5 7859209.9 5084651.3 2669559 6561168.2 14333262.1 4660356.1 6284951.2 2759860.9 0 183788.5 18983950.1 11555678.4 3350625.3 8406992.4 4484373.5 0 784777.1 1620387.7 1679630 1628091 4052090.5 152.1475_49.4 - - - - - 152.1475 49.4 4 152.5404_118.1 0 31351676.3 29457686.4 31694646.8 0 0 0 0 0 1459924.4 0 0 0 0 0 2250918.9 0 2563103.2 683250.8 1012950.7 0 0 0 0 0 36645282.8 34814502.2 497291.1 87183.8 179137 0 605596.7 328658.8 0 51353.2 967277.9 0 2231754.4 1277761.2 1747348.8 2993216.6 1832401.8 1128227.7 200178.4 1476285 2268146.5 217900.3 1446916.1 31999138.9 30561392.6 47824598 48223818.5 45520001.8 46639082.3 3380168.5 2186113.2 2048587.3 1720124.6 4005952.8 2215285.8 2195478 1905304 2089194.9 1696955.2 1905721.1 2676595.2 1811516.1 0 0 0 0 1944018.3 2127668.4 0 42927762.6 41440270.5 1893090.9 2673061.8 2268204.6 2221183.6 2599933.6 1627900.6 2376001.4 0 2148672.5 2102965.3 1635982.4 2465448 2548914.5 3346222.3 1803228.4 2553468.6 2197369.9 4125899.2 3790326.4 2125522 2036821.5 31222603.9 29782691.4 41974716.7 45880157.2 36150616.8 35971427.4 2378521.7 3041114.3 2819617.4 3585681.4 3299016.3 2380985.1 3359477.6 2350431.1 3500788.4 3002037.8 2469541.8 2585296.3 2611809.9 2344747.5 2475696.6 2757960.4 5662275.1 2502777 3371892.3 3095769.9 35911750.1 2526664.6 3745020.7 3983711.8 2938778.1 3404574.9 3017848.3 3005643.8 2947895.5 3195318.7 4338845.5 2714210.1 3093410.6 2937774.2 0 2197383.1 3306158.6 2796522 3789415.4 3372847.5 2897837 3542876.5 6398765.6 57107061.9 51943892 50519451.6 36361500.8 20802508.2 11831154.5 1394414.2 4279671.9 4385377.5 5059649.6 0 0 6553309.7 2558579.7 3385805.7 3593576.4 0 0 1070319.2 2274282.8 0 6735943.2 5604574.5 2702354.3 0 3161269.6 5010297.4 45155467.9 22758184.8 3088499.5 442389.9 2735478 2104530.3 2859978.3 4449572.1 1383223.8 2624607.7 2553696.2 1666132.3 2362369.3 2732665.9 1736553.8 2353500.6 1495155.8 2467262.5 3483934.9 2843595.8 2720408.5 2491799 2765852.9 51665301.3 36646939.9 56943009.2 50345022.7 37699565.7 36665943.6 1854289.8 0 2254867.6 2149150.4 3243413.2 847707.7 978862.7 2420028.1 2011885.8 1464927.5 1031247.6 2037658.3 2942899.7 1814616.8 4813639.9 1943245.9 2275187.4 4058554.4 2327914.3 1995845.3 47681480.9 47972313.9 1289287.1 2696002.1 3301399.6 2316099.4 2041021 2804452 1860621.3 3710392.2 2801475.9 5176849.4 0 1671353.1 2010887.6 2765349.2 4623984.5 2182141.1 2511416.8 2044470 2373044.5 32330355.4 30744768.4 37880769.5 3314867.6 152.5404_118.1 C18594 Bentazone-sodium M+ACN+2H Unique NA 152.5404 118.1 4 152.5844_105.9 6037586 0 2466072.1 2205523.9 2899198.7 3450029.1 4189174.7 2168464.1 2933954.5 2715298.2 11732482.7 2208629.8 2020771.9 1961642.2 2207607 1690399 4423288.4 2312288.4 11557551.6 3948968.6 2755397 4008280.4 3160191.2 10499507 4029842 2279993 2449118.1 0 8183962.9 15999916.9 4503813.5 3286760.5 6739663.9 1711763.5 2193671.8 6793965.5 7761405.2 2814689.1 3625968 2123748.9 1728777 2227002.6 1806497.2 3058975.2 3139250.4 6316358.2 3623337.2 4058583.9 0 0 3912109.5 2206116.3 4328513.3 5584685.4 2559538.3 1888275.2 4004684.7 4186672 2567284 4831789.7 4755789.1 20538007.1 3093263.3 2931314.3 5869447.4 5063568.9 5761369.4 4161919.7 3933500 5985484.5 15895591.2 3961243.4 4186439.3 6070653.1 4239393.6 3289947.8 3541443.3 6305540.4 5988271.1 4898896.7 8345168.3 6645810 6426375.9 2171305.8 2233707.5 4382531.6 2668332 3194312.8 4651618 1917480.6 2711235.9 5292992.6 1874919.3 3361427.3 2287111.7 5165568.8 3301356.8 2177290.1 1930460.9 2701284.2 1541381.9 1837054.7 1176015.8 4596365.2 7395659.7 5102619.5 5666978.4 3396840.5 3050689.5 8760202.3 4945552 4989841.4 7048353.1 5097006.5 13385893.9 2663965.8 8542781.2 8199459.1 1898077.7 2552929.1 1140345.5 14018509.6 2637253 1331900.7 1435475.2 2219863 7169652.2 2457656.5 6204460.3 4723851 1147244 7804773.2 2699815.3 3147322 1154110.2 7186084.1 3180357.5 0 4606615.1 3006879.5 3870142.4 3456423.4 2809405.5 926070.8 4299554.1 3903406 1973915.4 1687915.8 8548420.4 2011485.9 3856070.4 0 1453405.3 2471597.6 3274858 571771.8 1888846.8 2116741.2 1257550.8 3966877.5 2453192.9 5374054.1 4989828.8 1416614.6 3317491 2515442.1 2732139.2 2535754.4 8189138.5 4243794.5 3222109.5 4418016.2 2527219.9 3858861 0 6901515.8 15244022.7 9886432.9 6429595.8 8785060.6 6825028.2 1603793.2 1630523.5 2964546.1 7444185 2226866.4 3322663.6 3241380.6 8727355.9 2254700.4 3854377.3 3150993.2 3405858.8 8125308.7 3577080 3747579.9 1811171 0 0 3733047.5 1602377.7 1270852.9 6299640.6 2369168.7 4597832.4 5206969.4 4801892.1 4921628 5655193 10595805.6 5241151.2 3950324.2 5878563.4 6296598.4 6072128.7 6896296 5596832.7 3328615.7 2372564.6 3797789 6360972.8 5808735 17097031.8 2289103.3 3826735.8 5960092.6 13218653 5159414.8 2201953.5 4690640.9 2765945.1 4357541.4 1842780.6 1490978 0 2576913.2 1730170.7 4089850.9 7477367.1 1962894.1 1434012.4 1727732.4 2633835.7 694619.9 703893.1 965398.1 1770865.1 152.5844_105.9 C04280 1-Guanidino-1-deoxy-scyllo-inositol;Amidino-scyllo-inosamine M+2ACN+2H Unique NA 152.5844 105.9 4 152.9472_136.4 3505654.7 3315909.7 4970084.7 3655002.8 2955201.5 3163285 3022502.6 4587399.2 4033004.8 3254613.2 4494184.7 3284075.8 2705225.8 2778700.4 1464510.6 2406397.3 2709708.8 2083869.3 3951731.7 2898456.8 3429572.8 1600907.8 3087340.3 3503841.4 3283627.7 3079088.5 1426073.5 3660902.2 2949970.7 2100441.4 3726278.4 522224.6 2747699.3 2747915.1 3354508 3858807.4 3066133.3 3032730.8 2372389 1408074.6 3310112.1 2284612.4 3626361.5 2161006.1 2494473 3681498.5 3109736.4 2717420.7 768106.1 4030478.7 2879744.4 2202897.5 4486716.5 2531372.6 4463056.7 2588318.1 3646043.6 4118873.5 3137736.8 2735738 3475576.4 3470657.5 2036140.6 3832083.6 1971814.4 2623909.8 3230453.3 1987482.4 3111626 3301794.8 3798647.8 3492011.6 3028298.3 3652216.4 2584491 2868677.6 1291388.5 3222054.1 3612337.4 3947240 2978359.5 3897994.4 4722408.1 2718446.8 1307338.8 3554224.2 2617665.9 2148309.1 3909345.2 2154309.7 2807293.7 2497203.7 2600235 2017471.9 3594463.3 2476792.1 3540466.9 1993208.9 453059.8 2348956.7 1745654.1 1150694.9 3000016.7 2590384.6 3463859.8 1281206.6 2912814.7 3454114.5 2795538.3 1569026.5 2629912.5 2835271.6 3947579.2 2366779.8 2211255.3 3451057.9 3278320.8 3031075.6 1455249 2815134.8 891582.9 2235253.3 3216670 4758978 2857479.2 3546896.3 2103751.5 2507695.8 3500156.5 3018334.2 3533163 3065181 2042612.4 2540653.7 3542031.3 2056410 3052689.8 2794857.6 3625431.5 4048036.9 2675958.3 2701217.8 2557094.6 3499869.9 3907243.5 2888963.3 4280055.3 2731439.6 5156523.1 2628893.7 1454672.8 2550961.9 2058899.8 2686601 2576134.3 1801342.6 2315864.5 2557735.5 1923631.6 3009963.5 2711431.2 1627852.6 2612021.5 4003802.8 1155062.8 2714624 1052687 3028115 3793630.4 2173463.6 1816477 3717109.7 3773500.5 4792058.2 3186877.7 4311545.8 3171826.1 5060532.3 4467923.5 2919786 2836380.2 3526345.9 3103820 2818065.1 3657736.6 2440760.8 2639826 3438631.5 3337139.8 3201497.1 4075385.1 3485697.9 3152011.3 2901951.7 2265410.1 2022578.9 4094429.1 1884038.7 3973953.7 3942513.2 2071291.9 3598292 4215892.5 2076903 3499997.5 4393365.6 1959754.3 1114040.7 2138634.8 2547355.4 4286364.3 2477879 2969927.6 2596255.8 2538437.1 1788267.6 3164123.3 3682625.1 2712463.7 2419821.4 3865973.1 4234377.9 3783113.1 2621826.1 4159248.8 4068343.4 1992776.3 3808661.9 3520607.3 3927800.8 2737083.7 3762850.1 2271530.7 1598615.3 2178466.1 2864319.8 2672417.4 1761930.7 3532047.8 3043692.7 2309276.5 2572153.2 3738339.6 1948232.8 868800.9 3313595 3624778 152.9472_136.4 C18586 Calcium formate;Formic acid calcium salt M+Na Multiple NA 152.9472 136.4 4 152.9472_18.2 1665431.2 1497467.3 1563273.7 1530247.2 1437057.4 1749699.8 1528118.2 1388116.4 1408914.9 1547170.6 1708038.9 1701370.8 1670421.5 1663075.6 1717503.5 1603044 1888068.4 1468628.9 1596565 1527928.9 1646443.7 1631694.9 1587914.3 1178239.5 1529335.6 1532026.6 1671037.8 1717279.2 1538380.1 1759620.9 1349066.2 1855558.9 1775060.6 1650770.4 1833499.4 1808133.9 1740187.8 1656391.2 1765485.2 1847130.7 1859300.2 1772521.9 1697313.2 1860339.2 1857185.7 1854923.1 1831411.6 1905751.7 1719718.4 1746157.9 1762698.8 1720056 1832207.6 1737046.3 1804774.9 1845089.2 1683976.1 1900586.3 1605155.4 1707829 1902629.8 1806948.9 1628071.1 1652008.5 1547621.7 1567080 1736395.8 1658773.3 1826652 1767414.4 1773114 1657676.7 1535952.1 1695669.7 1637536.5 1477809.5 1690984.7 1766259.1 1435167.1 1762852.2 1850296.1 1696767.1 1750868.7 1671543.9 1650660.3 1629690.2 1559910.3 1663838.7 1565264.8 1487482.4 1551358.4 1304088.9 1953221.3 1562549.2 1635787.8 1729262.8 1876818.2 1340955.1 1674772.2 1269856 1508992.6 1373768.9 1718185.3 1505453.4 1549418.1 1713352.5 1613486.6 1673399.8 1634121.5 1690327.4 1816046.8 1796907.8 1809670.1 1824867.2 1750473.6 1571474.4 1802217.7 1806800.9 1814619.6 1823101.6 1710988.3 1599454.3 1648549.4 1824048.5 1775297 1692777.8 2023341 1709130.3 1811695.6 1646306.3 1503376.3 1672080.1 1625268 1620629.3 1572399 1626506.9 1454495.8 2149856.4 1700152.4 1771822.3 1612515.4 1686241.5 1821908.6 1555035.3 1704783.1 1801907.8 1230025.7 1620290 1383499.8 1768883.2 1491763.9 1458825.6 1540156.4 1647926.8 1758581.9 1976666.1 1589767.9 1771766.1 1769338.3 1743530.9 1698504.9 1792319.7 1620385.1 1381126.3 1702031.1 1534791.4 1770048.2 1559706.6 2041175.2 1659575.1 1471363.5 1447539.4 1750714.6 1558617.1 1626557.6 1713879.6 1856489.5 1690439 1691766.2 1676636.7 1609456.8 1776973.3 1469535.9 1558271.8 1736498.6 1688038 1670073.3 1363284 1794763.2 1603251.3 1496936.5 1768971.4 1648250.5 1884988.2 1671015 1249161.1 1687191.1 1774707.4 1841418.9 1505849 1641426.3 1546896.4 1858833.9 1868685.3 1608954.5 1671066.7 1831445.3 1712232.6 1682723.2 1599357.3 1785568 1590287.7 1644236 1702613.7 1719812.5 1751155.4 1638314.9 1834892.5 1760657.7 1484885.4 1691252.6 1769026.4 1244673.6 1481668.7 1588212 1623413.3 1554198.3 1679236.9 1576999.8 1593482.6 1571962.7 1605317.5 1834834.3 1629593 2177245.8 1739690.7 1805979.1 1665820.4 1752078.2 1576086.1 1699735.8 1658905 1657376.5 1298900.9 1329563.9 1589940.2 1836636.1 152.9472_18.2 C18586 Calcium formate;Formic acid calcium salt M+Na Multiple NA 152.9472 18.2 4 152.9832_100.3 1658947 2752601.6 2215917.4 2111406.2 2350674 3269508.4 2423429 1199938 2172586.1 2173348.8 1817196.3 1592513 1666335.3 2241742.4 2503412.4 3115755.7 3546359.8 3535631.7 2202598.6 2253863.7 2051297.5 2882383.5 3455041.5 2760983 2916345.4 2416959.8 2762066.4 1641815.3 2257635.9 3843420.1 2213587.2 3713255.8 2493467.8 2694125.4 4369698 2315525 2652817.3 2703430.7 2386009.1 2993220.1 3635180.3 4638462.5 4371430.2 2545789 1762550.1 2399900.7 2046519.6 2868105.9 2945439.6 2058578 1669653.9 2629065.4 934527.8 0 1970242 3097048.3 2190464 2050488.5 3863163.8 2106607.2 3151871.4 2643065.9 3107995.1 2368423 3447067.9 2749541.1 3482590.8 2073669.7 3064505.8 2626691.1 2258541.7 2287831.4 2048974 2106173.3 2782883.1 1367723.2 2544079.8 2270574.1 2362596 2062456.5 2197557.1 2544385.9 2862295.5 2823254.1 3071750.9 2105917.6 2507652.7 2817393.3 2838301.2 3521661 4371064.7 2678623.7 1638633.8 4918325.4 3643215 2262065.2 2017642.9 2290248 2654986 959532.1 1260757.8 2238076.3 3207258 3390240.9 2395834.3 1522263.3 2235481.5 1425320.9 4560080.2 2750628.6 2810806.5 2528293.5 2200416.1 2440338.8 3350039.1 2185743.5 2352042.6 2249497.6 2385884.3 2596630.2 4254365.7 2501950.5 3893184.4 3146647.1 2873895.6 2677490.4 4810876 2712580.9 2028191 2372495.3 2211323.4 2407452.6 2748087.7 2572441.2 2421615.8 2946482.6 2821945.1 0 3047943.2 2876812 3066018.3 2439130.4 2468683.8 2474213.1 3176653.7 3498716.2 1625911.3 977865.1 0 5440854.7 3541035.6 1590377.9 3206440.7 2081549.5 2896714.8 4018538.2 2860939.9 2365414.5 2118463.3 3018500.5 3466432.1 3076807.5 3257513.1 2183218.3 3783253.5 4108154.8 2625804.1 2168054.3 2741524.9 3502115.8 2297840.2 3013127.8 2257226.7 3179646.9 1688730 2167438.8 2142569.3 1731781.8 1932146.6 2969596.7 2187421.3 1911447.6 2310139.7 2460890.2 1919464.7 2012854.1 2206850 2100882.9 2185420.6 2950083.6 2242827.6 2084495.2 1832735.6 2064816.4 3123988.9 3515009.4 3267023.2 3981258.4 2783660.5 1657478.4 2198505.3 3188895.2 2447715.6 6301011.5 2463597.4 2524772.8 3945606.1 2602724.1 2438250.1 2618567.7 2036956.8 3561513 2413063.2 2233348.8 2131445.9 3510814.8 2147803.3 2575141.2 2360330.8 2007815.9 2888757.4 3210006.5 2237873.5 1786773.1 2625245.2 2332094.3 3909423.9 2423527.6 2405117.2 2394627.3 2696462 2002821.4 2204227.4 2619677.5 0 2459289.7 2584536 2764786.4 2530661.8 3085916.6 2221265.5 4366791.4 2469072.2 2063594.5 2628982.6 1968444.8 2720084.4 152.9832_100.3 - - - - - 152.9832 100.3 4 152.9868_203.1 688437.7 0 0 592729.3 625812.3 0 2415436.1 0 0 0 0 521421.5 0 0 0 0 0 0 0 473403.5 0 0 0 0 1220419.4 0 0 0 589280.3 0 0 0 0 0 0 0 0 0 0 0 560471.9 0 665542.7 579885 532321.6 521827.6 577259.6 538324.8 0 0 840897.8 1182234.9 1254638.5 1290243.9 421030 651004.2 213470.9 278128.5 931675.1 703766.2 731659.8 395349 1252976.9 441438.7 423928.1 865809.7 639540.7 807683.2 1332246.8 1381604.3 436566.8 537306.5 630048.4 832539.4 619155.6 768638.3 619305.1 1581099.3 604849.8 668918.4 672378.8 1483744.5 1664312 319404.4 274150.8 343208 183311.8 504114.9 290866.8 242627.1 404839.2 438522.6 0 393884.5 427977.4 494906.3 387657.3 448741.4 344716.9 733959.6 0 0 0 0 302269.1 421541.7 386712.7 500061.7 470357.6 0 429864.6 0 0 0 729176.3 0 0 445145.8 0 0 0 0 0 0 0 383547.8 562343.4 0 851649 0 0 0 0 0 0 0 0 0 0 821807.6 0 0 492666.4 0 0 0 1241023.7 0 0 2356293.1 0 0 0 0 443740.9 0 0 0 0 0 828049.7 0 0 1141209 0 0 0 871636.5 0 602842.4 461478.1 0 392075.7 0 0 591118.9 1458941.6 0 0 787177 507872.9 436605.9 0 0 619371.8 0 0 0 934052.5 0 0 400785.7 504991.4 0 0 844203.4 564045.2 0 0 695339.6 395539.4 794159.4 875970.4 0 431772.5 0 718225.1 0 475020.5 593906.6 0 344775 304021.2 0 455838.2 1060182.1 1515033 578111.6 0 0 581412.5 0 455153.1 0 490461.5 0 410637.7 396384.8 0 612640.2 498953.1 0 0 359339.6 0 0 1304485 0 0 0 0 0 0 0 0 1725493.5 667748.8 152.9868_203.1 C02543;C02914;C11499;C11537;C14282;C16069;C17205 Glycerone sulfate;Dihydroxyacetone sulfate;(S)-2-O-Sulfolactate;(S)-3-Sulfolactate;(2S)-3-Sulfolactate;(2R)-3-Sulfolactate;(R)-3-Sulfolactate;2-Furylmercury chloride;3-Sulfolactate;(R)-2-O-Sulfolactate M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+2H;M+H-H2O;M+H-H2O Multiple NA;NA;InChIKey=CQQGIWJSICOUON-RUOZJJLTNA-N;NA;NA;NA;NA 152.9868 203.1 4;4;4;4;4;4;4 152.9913_199.5 12117748.8 5695853 7041849.2 7001934.6 40562032.7 21078329.7 29316124.4 18327612.8 26993362.1 25658833.5 3572314.7 26879287.5 27487438.1 24438644.3 26108894 20864190.1 31097987.5 24864584.2 3976806.2 34338239.4 24832225.7 30888942.1 26019726.8 4623526.3 36120110.9 6881772.2 6737805.3 13137569 46970991.8 4331355.8 32564649.7 24475564.1 2783366.3 18385926.7 26428509.8 3496537.8 3102904.8 27492763.7 19652279.3 23350884.7 21632906.7 23389484.6 21545736.9 36979432.2 36734480.6 37883793.4 42254198.1 29162126.3 5387862.9 5390059.3 16139565.4 15623551.8 14636253.3 14264281.4 25736457.5 29999843.6 24033737.7 23617572.5 29012078.4 31006240.4 30841182.5 3209063 48668245.8 25200304.2 35426353 30551746.3 30773998 25861607.7 39320934.3 44980737.2 1382470.3 20185699.7 24811322.8 28087817 10840636.8 11052430.8 23686862.3 39277489.8 25427974.2 37255469 4663535.2 51792375.5 43600407 13194553.2 21254006.6 24904939.5 22078491.9 25702504.1 24702806.1 15908980.4 21240887.6 749291 17203951.4 19318959.8 11426452.7 21293844.9 16150695.7 3955122.2 3597456.6 7255453.6 11729461.9 7235906.6 6508315.6 26747931.3 31991790.3 26199378.9 28279224.4 31719156.1 17518516.2 40513533.6 27547328.3 22845955.4 24426925.4 26622562.1 5302136.6 27931217.3 3466158.6 3022096.9 24911728 20036397.2 14536478.9 3503608.5 21349352.9 7955877 28223856.6 16183704.8 36986613.4 26577073.2 3310160.5 28960323.5 17271780.9 3050991.9 29511072 14895852.5 16556364.7 1054037.2 21322443.2 69237202 24167196.5 25068118.3 23799492.2 23365388.6 26552382.1 23605022.4 23508317.2 15499903.1 18071460.9 18161823.1 32513154.5 10707437.6 13774191.6 2780319.9 13766657.1 3116949.8 16467908.5 12963437.3 10266835.4 15971153.9 11484722.2 30400163.6 22680090.3 19288303 3931519.4 11872492.5 3029245.8 31966003.9 17747342.4 22668487.6 3431798 22850653.4 24322780.8 26290961.7 25518305.8 16381631.7 4274401.2 5191404.8 5517748.2 47591251.4 27542174.8 40474513 5270251.2 27182089.3 19080362.9 36347407.6 33676542.9 30707418.6 30841878.9 25218518.3 47310812.3 32319545.5 24150847.6 39575875 28445213.7 35487034.8 30220935.1 32186099.3 11784234.9 9208742.1 14784711.2 9191625 6605810.7 6198198 37998742.7 21862816.3 38858295 36784220.5 36243057.1 26716279.9 35174790.3 2580684.3 29967965.8 25828139.2 29942375.9 41670774.5 37338483.2 46087718 29001304.1 29405097.3 19821138.3 28586609.1 36219645.5 33635071.5 7772909.5 8189660.2 30099882.8 25462934 2083434 26444311.6 21284931.7 21926017.7 24862073 23601976.4 15749690.5 18128839.6 0 22659970 16759979.8 27275969.2 2223740.7 13839114.7 22633723.1 15739046.1 20162302 2255565.4 2258887.1 3938352.4 4769753.2 152.9913_199.5 C00472;C02351 p-Benzoquinone;Quinone;Chinone;25-Cyclohexadiene-14-dione;14-Benzoquinone;o-Benzoquinone;12-Benzoquinone M+2Na-H;M+2Na-H Multiple InChIKey=AZQWKYJCGOJGHM-UHFFFAOYSA-N;InChIKey=WOAHJDHKFWSLKE-UHFFFAOYSA-N 152.9913 199.5 4;4 152.995_18.9 2744927.5 939447.2 1063363.8 924379 1403866.7 1021775.6 1318687.2 1322716.4 1390615.2 1240483.8 1318732.5 816807.5 1058553.4 1169282.4 1248905.3 1179548.8 1078975.5 1030632.9 1185140.1 1016510.3 1178634 1177188 1058031.7 1126093.1 937317.7 1240657.9 1339120.6 1056624.4 903337.4 1131537.9 815077.3 972903.9 792089.4 835815.5 1164613.7 789140.5 1078594.2 951678.9 1011882.4 1135363.4 1015639.1 1062850.9 981607 954809.6 808425.7 854993.1 970003.3 804914.1 1177071.1 1289782.5 1339261.6 1058436.6 1617182.1 2084009.4 861681.9 678251.8 603975.3 1127939.4 706130.5 965244.5 978205.3 941630.2 1103160.5 967925.8 898781.1 904583.8 970046.5 946437.8 1117893.7 1204815.3 1051464.7 772689.3 1099356.5 1282974.2 1717525.5 1668223.7 1275078.1 1454085 950365.6 1338915.2 1166216 890458.1 999442.6 1210855.9 1031853.7 1120188.8 1422914.4 1119174.9 1099106.1 855784.1 1077287.6 1138457.9 1082856.2 1087860 1093424.4 1111419.7 1188111.8 1580887.2 1364026.4 1435046.4 1579109.3 1403579 1234492.7 1587390.3 1309720.3 1769872.7 1377077.5 1095005.2 1184230.5 1278234.1 1068104.1 1390271.9 1265465 1068690.4 1045534.2 1094533.8 1138079 1112802.3 1059647.9 986096.6 1014169.5 996598.6 1034847.1 1114634.6 1037463.1 800102.4 1441377 713007.7 1075362.7 983208.6 870072.7 566734.9 893549.5 986471.6 981464.2 979213.1 686983.5 2111677.7 899715.1 968919 933399.8 1032365.2 906137.4 785989.7 1026298.5 1157995.4 1469298.1 1401272.1 1481936.7 837661.6 1212986.5 1007101.5 1272402.5 988853.3 857850.7 706904.5 669280.9 1023856.8 790509.3 1049149.9 821862.7 920251.6 1064445.1 987555.9 1050475.8 1415481.6 856143.1 882867.6 1172000.6 1041225 952204.1 1193191.8 1206365.3 529294.8 1224408.9 804840.7 1300508.7 1456769.8 1327599.5 1319804 1334181.5 657749.3 1130214.6 1282470.9 1134076.9 807237 1344868.6 1051662.3 1371915.9 1285878.8 1290637.5 1299762.2 1328711.8 657429.6 1228401.6 1294808.3 1553442.6 1651437 1147878.6 811626.9 972972 928907.8 497656.2 982568 1362912.8 938118.2 1260955.4 1123095.8 621049.2 913503.7 1157945.5 1044762.5 1293918.8 1265019 1215718.6 1192543.6 1213080.2 1225091.7 1188724.9 1223511 1201677 1176433.6 1450600.8 1438888.3 1185252.8 1313569.8 923564.8 1270857.9 1083160.8 663160.9 951597.1 979546.7 1100504.6 1300436.5 2044842.5 563689.9 1073197.8 1089510.6 1283401.3 1052315.2 1139237.6 1101224.4 893957.5 1442704.7 1298623.1 1359298 1195629.2 152.995_18.9 - - - - - 152.995 18.9 4 152.995_288.5 17419593.1 38417414.9 9799435.4 473829.1 3692024.8 11762350.8 8806180 6116684.4 34350174 16112906.4 5071848.7 5207325.2 7702618.7 2290010.9 28422774.5 6496656.2 4296160.7 4291947.7 14399690.4 3573782.4 8523939.9 28269730 3749936 6742063.5 22169215.9 0 495807 10083903.3 10425268.4 1990846 640499.3 0 2373782.4 1215180.5 25657301.1 2668716.1 2961419.7 561964.5 17530972.1 7897860.9 734099.1 8525118.3 11340861.5 10185859.3 2624029.7 1517446.4 1816853.2 1352228.9 0 1706842.9 0 2225430.3 11474037.1 5316655.1 2518881.1 2610797.9 2516890.2 1891944.8 1596916.4 34695235.1 6349853.7 2600240.7 20854845.3 15536836.8 2959892.7 35101580.1 2712755.1 30936706.8 9612969.7 2608685.8 16859248.6 1419235.6 5854192.9 30989890 15185293.2 2342961.2 2173442.6 1310236.6 2656762.7 7528561.1 7308432.6 9613784.3 1684115.7 1836157.4 1609645.8 19086027.1 2782224.4 2127108.9 2990284.9 2451635.3 3043527.7 8490753.8 20023759.3 2061053.4 1615347.7 1299369.4 22896516.9 1168881.2 1796145.2 3694950.7 1486402.4 7638860.3 6378855.6 28954246 8217475.1 2236653.7 1389227.5 1647255.5 10297144 2833531.6 24394018.4 10184259.2 33990389.2 1929667.5 9892344 1966665.6 8727525.2 3476724.2 2029570 3242427.1 3704234.3 5230633.8 7865938.9 1547260.5 2289433 9671323.5 5737720.4 2612176.8 2980193.3 4860532.9 2584185.3 2611158.2 2896638.8 7210817 2627685.1 2725903.6 2285087.8 11097833.9 6274691.3 2882127 17429701.6 2191750.3 3015401.8 2926089.9 3015381.3 24153553.3 43624500.2 10329846.2 965094.7 4123526.3 31810246.1 1566728.4 26661169.3 2353101.3 25064792.8 2273510.5 12625281.9 2903058.4 40805677.6 2865750.1 2264602.8 6628391.3 4770736.9 2676151.5 3101742.1 11183744.4 3129436.3 2544422.4 1874010.3 2075342.8 2389161.4 2437838.2 14516939.5 25823323.8 778571.7 2290713.5 2275952.2 2077815 2329121.6 1960057.6 2544607.1 2451882.5 1783984 6581079.7 1347236.5 2021121 19845808 20657569.6 12496001 14807238.3 2439659.9 2460124.5 2144019.7 2307073.2 2643500.7 15627137.7 3152367.3 17390466.2 2603726.1 26437446 4236438.2 3161770.1 3303473.1 12277956.4 3872353.7 3761582.3 8614993.2 12104067.8 4315087.5 4934275.2 3939527 4519076.5 61864112.9 5396939.4 4233516.7 12310974.6 9029246.8 3972571.8 4210769.4 5139834.3 4691148.3 5339019.7 10374264.5 3108347.9 3427816.9 3816117 3898795.5 4072423 4146749.2 4854065.7 8939532.4 4373044.5 3962920.4 13073309.3 18301043.6 4928567 4467502.4 4199142.6 3732562.3 4789168.3 3416109 7882095.2 4406831.1 3343452.8 3284776.4 2776085.9 3807099.4 152.995_288.5 C06368 3-(Hydrohydroxyphosphoryl)pyruvate;(Hydroxyphosphinyl)pyruvate M+H Unique NA 152.995 288.5 2 153.011_283.5 3418846.1 3295154.5 2355028.3 2529960.3 4840550.2 5485727.7 5376872.8 5098056.5 3615094.4 5664306.4 6094355 4537445.1 5378734.2 4382109 5101561.8 4692021.9 4128365.3 4897021.8 2646900.9 3006412 2742377.2 2452342.5 3527959.4 4264433.5 4067288.6 1829817.1 895989 2599466.6 2806940.6 3056585.6 3076261.9 3070410 3130613.4 3208326.1 4926412.5 3187446.3 2875249.3 3277556 3548748.5 3027060 2826566.5 3472028.6 2960183.5 2852159.1 2683489.3 2935995.6 3025632.4 2738588.1 1715939.6 1267244.8 1162623.1 496923.8 1571979.2 594127.5 2055837.7 3317982.3 3322304.9 3691574.6 3674476 4733114 4161975.9 3782203.1 4290974.1 3618366.4 4570828.4 3413847.4 3518309 5770575.3 4371339.4 3426748.2 3914173.2 3967945.1 3833905.5 4888058.4 2020045.9 793246.5 1214397.5 2411211.2 3131462.1 2856154.2 3726275.5 3934255.4 3363939.4 3355452.6 2934570.3 3815537.4 3637101.3 3441414.8 3308080.3 3250735.7 4027922.6 3501870.2 3488226.9 3043704.2 3489748.9 3231754.8 3996121.7 1128848.1 1043124.6 297424.3 0 0 236757.5 1777963.1 2396755.5 2316699.1 3740783.1 2820702.7 3685685.4 3523270.1 4925823.9 2717393.4 4340841.9 3625561.1 3768511.1 3120321 3381441.1 3164094.6 2778849.5 3225128.2 4179604.2 3499770.3 4379018.9 485739.5 1125991.6 2794358.6 3697306 2803958.6 3024748.2 3058747 3706561.8 3173195.6 3380360.5 4531048.5 3289438.4 3254443.6 3397770.5 1864216.8 4786427.9 3297002.7 4069191.1 3898919.1 3290074.7 3798272.9 3145187.7 3888574.8 3395437.5 0 0 0 298181.7 947332 1801617.9 2365737.1 4148797.4 3046740.7 4016593.9 3252631.1 4934182.4 2706221.1 3813727.1 4082666.2 3808671.5 3291855 3660434.9 4129879 4654708.7 3588311.7 3266990.9 3949755 3620208 4224874 3843125.1 1078069.7 427778.5 2611730.3 2230168.9 4008140.8 3180035.6 3340726.8 3164314.8 3150052.1 3053283.1 3380766.3 3400114.7 2994851.5 3793693.9 3372568.8 3605281.2 3774160.8 3603521.6 3065035.3 3263353 3325189.3 3670522.7 3853079.1 183292.8 1602922.8 724807.2 1990681.7 441624.6 274170.1 1449048.9 2075663.2 2958098.3 2746678.4 4075343.1 3128100.8 3013583.4 3273470.5 4054621.7 4440872.3 6172285.5 3644134.5 4007775.5 4605935.9 4353008.2 4227098.1 3781313.1 4158497.1 3471852.3 3760465.1 1589776.5 0 1026293.1 2121115.4 2792311.2 2839630.5 2562318.4 3156706.6 3675656.8 2886875.3 3627313.9 3748804.2 3463303.4 3392827.8 3127308.8 3310188.6 2862782.1 3487670.4 3385333.4 3167240.8 3527246.4 1688708.8 2297061.1 2063291.9 1688131.2 153.011_283.5 C03077;C05571 4-Chlorophenylacetate;4-Chlorophenylacetic acid;Thiourocanic acid M+H-H2O;M+H-H2O Multiple NA;NA 153.011 283.5 4;4 153.0191_43.6 0 0 2935223.3 1094571.5 2224585.9 3993131.1 2596101.4 1808078.4 1623715.4 11251901.8 13859269.4 3210301.2 8123593.6 7643052 5522179.7 2701397.9 2721294.1 4267811.2 7827034.7 1765915.9 2681920.6 4210739 1042930.4 2950431 3387956.2 0 0 3447843.5 564987.1 4451241.7 3568237.3 1636574.3 3780724.1 3781674.8 4564614.3 3756616.8 4409424.5 2940858.6 5435411.8 6698575.7 3273294.8 8897700.4 6233804.4 14312487.1 4841455.9 1652438.8 3470059 5522812.5 0 0 0 4387146.1 1195568.5 1186481.3 14469260.9 4381853.1 2098997.5 2778263.1 2152717.6 5196689.4 4552783.5 0 5631862.9 8677774.4 3416171.4 2843917.4 15686061.6 2490392.4 0 2749575.8 5104983.4 5912302.2 2613037.3 0 0 1281983 1378042.8 4718338.8 3445347.8 0 0 3651676.9 2805098.8 0 2764205.3 3773767 0 7666110.9 2516380.6 3221542.1 3578940.5 0 6810231.7 3355281.4 2022303.3 3286932.4 5997966.2 2442366.2 2098425.1 8995388.7 0 0 6606798 1689683.7 3519574.5 5769060.5 2256588 9325034.3 766317.6 8533959.4 1817759 6322163.8 3197850.1 2117979.9 1269583.5 2418716.3 665097.8 4156606.7 5294792 2262082 3776025.1 0 4386750.7 0 5642930.8 10904948.1 4860382.2 3051157.3 7840350.1 5504932.7 1343227.6 2188464.7 877251 6184483.2 3676239.9 0 2318102.2 1174190.7 4151657.8 7126158.5 2995928.8 4048193.4 10345071.3 2381092.2 2961169 0 12737408.4 312232.8 0 6329533.2 2542244.7 3790534.3 7661486.2 6598925.8 2533411.3 649950.7 5838321.5 3425691.9 2753737.2 0 4865293.9 2534811.1 3321980.4 1478534.8 6156029.2 3199620.4 0 3146900.3 7679036 2176511.1 9862933.6 10766930.2 3625198.2 7610049.7 0 0 0 1875247.9 9897036.7 2235893.6 6418551.1 3740395.1 6636763.1 0 2286137.6 0 0 0 3056947.3 10861524.2 10869469.4 2846718.8 9800428.5 2942858.5 2976434.3 2960744.6 4580018.5 4355297.2 0 0 0 13460765 3615979.3 1755414.8 0 0 1814268.1 3281532 9681419.8 708201.8 0 704657.5 4911401.5 0 0 0 0 3307960.8 9185885.3 1767754.9 2553900.8 1441090 5755788.7 0 1656065.5 5790527.8 2167417 2398108.8 5553972.9 8603575.8 7610338.6 0 2464052.4 2093632.4 2325564.3 2536921 1875851.9 4382057.5 4844166 2807892.9 6387703.5 5846880.2 0 0 0 0 8984652 153.0191_43.6 C01424;C04002;C04225;C11514;C11515;C14352;C16579;C19132 Gallate;Gallic acid;345-Trihydroxybenzoic acid;345-Trihydroxybenzoate;Pyrogallol-5-carboxylic acid;(Z)-But-1-ene-124-tricarboxylate;Homo-cis-aconitate;cis-Homoaconitate;(Z)-124-But-1-enetricarboxylic acid;(Z)-But-2-ene-123-tricarboxylate;cis-2-Methylaconitate;(E)-3-(Methoxycarbonyl)pent-2-enedioate;(E)-2-(Methoxycarbonylmethyl)butenedioate;6-Bromo-2-naphthol;trans-Homoaconitate;(E)-124-But-1-enetricarboxylic acid;Glyphosine M+H-H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+2ACN+2H;M+H-2H2O;M+ACN+2H Multiple InChIKey=LNTHITQWFMADLM-UHFFFAOYSA-N;NA;InChIKey=NUZLRKBHOBPTQV-ARJAWSKDSA-N;NA;NA;NA;NA;NA 153.0191 43.6 4;4;4;4;4;4;4;4 153.0255_43.8 3585362.1 2590409.7 1150768 1425920.7 3728877.7 6260132.1 2531210.8 1271715 5871050.3 4448879.4 2388248.8 3022943 2998449.5 6405063.7 3619610.1 1784188.6 4644661.2 4448356.6 5378694.8 2674158.4 4495266.7 5843470.9 3635046.9 3111834.7 6040105 1486673.2 1808748 7416841.9 7864152 4065558.2 4613940.6 3652204.6 3538478 3939118.5 17364289.2 2456490 3641787.7 5245960.6 3897162.4 3020027.8 3841600.1 4958367.1 4728163.6 2693660.8 2885371.2 5108976.6 1146134.8 3838754.2 1365019.1 785981 1368001.6 5424197.9 4078809.3 4610859.7 1959767.3 3749454.4 3786879.7 3879633.9 4757496.2 4318634 4978509.3 4233796.8 5481373.2 1970444 5453722.9 6370941.7 5686086.1 2855940.6 4450058.2 5664017.6 3132474.5 2950691.4 4749118.4 1653265.2 2514770.8 3104655.9 4346835.9 5039062.9 4553769 2619161.6 3145594 3043671.7 16130559.2 1088060.6 5651107.7 3111351.9 1558731 3106334.2 5942007.2 4360884.2 6366060.4 2297647.1 867928.9 2364177.9 1790393 5309881.9 1921307.9 1119834.1 1400045.4 1672986.5 3121637.7 2400788.6 2898941 5384813.9 4126304.9 2714318.6 4958395.3 3358503.4 3692262.4 5617161.4 5984362.6 3238578 4685045.4 3885591.6 4280484.1 3990266 4389651.2 3092246.1 4275643.6 2917399.8 3544450.7 4302214 3774194.4 2397287.9 3835034.4 2377671.3 21838186.4 3320094.4 2253905.6 3450037 3274538 2975043.5 5015983.1 3855705.3 3177950.1 3868233.6 3817578.3 0 3140402.9 3129946.9 4492023.2 4116622.6 2873083.1 3223344.6 4175352.8 3569048.7 3618937.2 4278345.8 4312664.6 3537908.1 11968191.4 455161.3 4079493.4 3555535.7 10923275.4 4822405.3 2629380.6 3526394.9 3277713.2 4846707.8 8630489.3 4685477.3 3473118.2 2320341.1 4439106.5 15553577 3809605.3 3851269.3 2416767.3 2837325.8 3278139.2 5089626.4 5697294.2 3273170.3 517451.7 3334691.5 2429188.3 2124759.2 4261046.2 4018361.4 1735349.6 3379043.2 3035414.9 2490043.2 3502229.3 2951386.6 4126822 2464178.4 4447038.9 3546600.7 3050362.4 2963731.8 2195226.1 3477992 5143678.9 4902219.5 4913407 3036342 3201273.5 1677670.7 771982.5 1582091 3993599.1 10276425.8 3458886.8 4539305.3 8139198.4 5133191.1 5069016 3490873.2 641326.7 2937067.6 11431180.3 3307624.3 2909841.5 4672026.3 4382128.2 6208720.8 2434641.4 2762232.7 8503938.3 6250316.3 1150558.9 5616050.9 4593261.9 5200670.9 4693898.3 2882228.2 3210548.8 3000122.3 6161423 2985496.7 2056482.9 4291353.9 0 3149650.9 4722557.7 4706462.7 3018066.6 6202616.5 2449248 6721135 809444.8 466573.8 455411 408072 1542885.3 153.0255_43.8 C14415;C19000;C20254 Thiourea;IPSP;Ureidoacrylate;(Z)-3-Ureidoacrylate 2M+H;M+2H;M+Na Multiple InChIKey=UMGDCJDMYOKAJW-UHFFFAOYSA-N;NA;NA 153.0255 43.8 4;4;4 153.0329_98.7 55360127.3 193226134.4 151695213.2 145293165.1 55736986.4 45314467.1 44674113.3 43881664.1 50115761.7 40567360.3 43226462.1 41392803.3 32410605.2 31304488.3 55099781.3 32391780.3 42087857 53037935.6 48659665.7 43333997.9 43984212 38693553.3 38169161.3 49594103.6 36467612.7 180211593.5 181838442 28822945.9 57498719.7 41064322.5 41199334.3 38503033.3 51390514.2 48020832.1 63979501.8 41449895.9 51614039.9 44607179.1 48341017.2 33461424.8 49536026.1 42758014.6 52636398.7 46390554.2 55800529.9 70052170.2 60454071.1 52451855.3 118584935.2 112906602.9 257754567.6 245772266.7 216384461.2 218208660.1 44702146.7 41623379.3 48347729.2 52029736.3 41709181.4 45784338.4 53855798.5 46518547.7 51910018 46781132.2 60465221.9 54052872.9 44992290 42098842.5 47415127.6 58245692.7 37329837.7 37978065 46566448.8 47827074 183868908.9 181290495.3 44094958.3 59835864.1 49598354.3 48973631.5 46521747.4 63669705 66564308.8 55716067.8 44163999.7 46644867.4 43948045.1 46156380.3 44532281.4 37496919.4 48220064.8 39559066.1 33648312.5 39570595.1 51219928.6 49616649.4 45217186 103163579 105180908.1 172575101.2 215713963.8 147637059.8 134280574.7 46963204 43885550.9 38367831.6 49005398.9 43572608.2 45349137.9 58124624.2 57730824.8 61787515.2 59244284.2 51623165.9 58755484 46880278.9 44767049.7 37232595.8 40419508 40994936.1 49686561.6 50234577.3 45790125.1 113394222.8 53162585.5 44944131.9 58920530.4 49035385.5 45447559 49028974.1 30558414.9 41927588 46409940.4 51996437.7 31997135 40460205.9 44901288.5 58994852.1 45490028.5 56021910.4 48121112 41593457 50778392.7 36787084.4 53743868.5 69153520.9 190372330.6 175619711.1 287041868.3 171700739.8 188815794.4 25379196.7 25907992.8 28332023.8 38600318 27034261.3 26910561.6 50033922.4 30191767.9 36849213.1 41027629 53771473.4 33282173.5 39929521 31528412.8 77061308.7 39760591.2 45576744 61612849.8 49558660.1 55735755.2 64346817.4 40983434.1 256583601.9 44418425.4 45716426.8 60352945.5 62307172.6 52326690.5 74550073.3 66099270.6 55439064.5 42928887 57134572.5 54852029.4 53237793.2 60741091.7 45090818.7 71609852.3 49344974.8 55842762.3 59775795.3 56849122.8 63855391.1 52023169.3 58917090 147374939.7 70094589.1 221189011.5 245113197.8 139251892.4 136093222.4 60663229.2 44505077.8 57636380.5 65556642.9 56918183.3 50727867.5 58058354.8 42777967.2 60295845.7 52647757.4 17236227.1 50728864.3 57490639.5 62030389.9 51321347.6 59075914 34914277.8 47397245.2 53820805.3 50771342.5 241566147.5 210086870 58830747.2 53480511.6 55751739.2 52269403.4 42790580.4 42800326 44178152.3 27127923.2 39038784.7 49767358.3 41010994.9 31720834.5 52917253.5 63945568.5 39427457.9 37578366 35185222.7 30856132.3 48853468.1 77148223.6 65769059.5 105976045.3 38894069.6 153.0329_98.7 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+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H Multiple NA;NA;NA;NA;NA;NA 153.0329 98.7 4;4;4;4;4;4 153.0401_95.9 5004635.6 15212773.2 12890891.9 11930559.7 3948256 3188001.9 3212447.2 2744246.5 4944940.3 3518496.8 6473455.1 2771845.9 3556883.3 2189118.2 3704212.8 2466409.2 4117094.8 3821207 3249769.5 6322797.6 8078011.8 4055856.3 2845709.2 4590716.5 4427880.4 15598723.4 13134336.8 3927429.2 5624052.2 7359717.5 4388149.6 3338783.9 4921676.3 9665985.5 5942630 5220816.8 3765542.1 4872284.9 4256549.1 4269526.2 6168836 3728287.2 4584236.5 7627394.1 2546151 4996969 6837365.9 3712993.4 10284678.7 8613285.6 23038971.4 23262353.8 20871462.4 14889242.7 5500320.1 4829945.1 3642421.6 3807581.6 3329035.8 4718902.8 5069785.9 4389634 4829312.3 6079407.9 6471670.6 5681605.6 3194798.7 6008485 3198789.9 7974045.8 4840647.4 3493370.2 5189388.9 7942020.6 14993122.9 7993548 2752412.5 7347821.4 3411779.6 5747957.3 5936391 6355790.3 5035826.6 3887895 5377909.3 4205407.4 4301817.6 4004719.3 5993975.6 4017887.9 4598342.5 4009258.5 3896130.1 7031643 3563635.9 3523421.4 4786850.6 8644107.2 7840003.7 16342631.4 18500008.5 11359583.3 9830405.8 5559266 5637258.1 6023262.7 3465463.6 6454362.3 3505772.9 4115472.7 6010262 6147852 7492637.7 5906194.8 4259111 5231674.2 4184643.7 3955806.6 6321368.3 4515646.7 3622769.4 5314327.2 4077001.3 10543124.4 4850618.2 3915607.9 5077687.8 3554266 3764597.8 3582393.8 2399591.7 5166861.3 5891622.7 5852623.1 2358404 5256224 3502517.5 5047217.8 5217133.1 4793382.2 3836016.7 4709359.8 3812162.7 6214420.3 3871420.3 5220446.4 18286159.1 13032143.3 25057624.2 13491641.6 16017419.7 1755003.9 1896904.6 4621709.8 2611624.2 2477041.8 2560145.7 3480480.6 2006011.6 4915253.6 2449773.7 3071967.8 4759501.1 7457046.8 4507660.2 6401695.6 2564516.7 4289673.4 8364796 5952995 5933547.2 6677845.7 3554051.4 20282851.2 4234244.9 4694734.8 9346179.9 9487207.6 6022481.9 4592037.8 4666904.4 3782667.5 5027900.4 10187767.1 3345702.6 3303351.9 8599270.8 4096377.7 10170506.8 2995116.7 3865622.5 4388416.2 4127308.7 3831054.2 8321838.3 3759436.2 10025846.5 5806255.4 18269660.3 19158372.3 13088474.6 12245937.6 3546842 4194001.7 7250402.3 5112083.1 4571801.9 3095653.2 4912120.2 3143361.7 4277552.5 3372056.2 59602.2 3055902 6115163 6906860.7 3592030.1 4934260.3 5019155.6 6536099.7 6739809 5502116.2 17791814.9 16824199.9 3681884.6 3449800.6 8363194.1 7313419.9 8523713.9 5690121.3 4567078.1 3666021.6 5930724.1 8076576.6 2859336.2 3127978.3 4198791.4 4177816.9 5252610.3 1991309.1 6739442.9 1651601.7 6128129.2 6770616.9 5074630.6 10006895.6 2772890.3 153.0401_95.9 C00385;C07599 Xanthine;Alloxanthine;Oxipurinol;Oxypurinol M+H;M+H Multiple InChIKey=LRFVTYWOQMYALW-UHFFFAOYSA-N;InChIKey=HXNFUBHNUDHIGC-UHFFFAOYSA-N 153.0401 95.9 2;2 153.0547_185.4 1236958.3 2045359.8 1612440.9 1654847.7 845729.2 1864342.1 2016188.8 2124299.7 1585670 1412869 2105937.4 2010801.6 2071198.9 1483367.3 2416087.7 1845635.5 2000929.7 1472685.9 2050325 2079812.9 2010194.7 1634682.9 934407.1 2424190 2256277.1 1701172.3 2823810.1 1069254 1940369.8 635180.3 1622294.2 1976600.4 1645659.3 2034988.3 1902059.7 2504269.3 906134.8 2267315.8 1911498 2048887.3 2309316.5 1410953.6 2194411.8 2936365.7 2273761.6 1265309.1 2678766.5 1024941.5 2249845.8 2628249.4 1709473.5 2063078.5 1649059.6 2031813.6 1341227 1619645.9 2104201.4 1217866.8 1821371.2 1707778.5 1085391.2 2009853.8 1009006.4 2186471.5 1579855.6 2435900.6 1788525.8 2123735.6 1599716.6 2050710.8 2679427.3 2744973.6 2689518.5 2388814.1 2821910.9 1751430.8 1713523.3 1245298 1959192.5 2058946.6 1850820.6 911153.4 1821924.3 2314492.4 2352992.6 922968.6 1321810.5 2018316.7 1930930.3 1860398.8 2231286.1 1251958.9 2229377.9 1172751.7 1972687.4 1452361 3043844.9 3017313.5 1555828.7 2514748.5 2729361.7 2324918.4 2523613 2213980 2742546.1 849506.6 1847791.2 2125540.5 1312247.1 1497483.9 1419717.4 1459994 1535287.2 1714426.3 1171701.3 1609865.5 1498113.1 2000276.6 1251095.3 1922597.9 1534857.9 2278627 1991849.7 2490043 1518392.2 2446209 1604424.6 1819686.8 1694401.6 836058.4 1767386.8 1313085.7 2130472.4 2080953.5 2247004.8 1638350.8 2007289.4 1361738.5 2348401.3 2269351.6 1049920.9 2017236 1496184.4 1338018.2 375105.1 2191312.3 2791647.9 2328943.6 2261629.9 2114948 1527710.9 2452505.5 1826350.6 2005123.8 1819980.5 1631059.3 1891299.5 1669265.4 1961942.6 1923317.1 59929.2 1707707.7 2255691.3 1505698 1259104.6 1167896.6 1787552.4 1737969.8 1536195.1 1890628.3 1032858.2 1789618.1 2788298.9 1982172.8 1894763.7 1088728.4 1547927.9 2527952.9 2135591.9 2187894.3 1740359.4 2845213 1505979.5 1314283.6 2124528.7 1438152.2 2263663.6 2087290.3 2311601.5 1270429.3 1643814.8 1480357.4 1524306.3 2438560.3 2420139.6 2496873.1 2546067.1 2118885.6 2906384.8 1345223.7 2919721.6 1554927.2 1530641.2 1328364 2126573.7 1675608.7 1600539.6 517909.4 1682854.2 1443190.3 1347206.4 1441367.5 1319829.5 2103820.8 1938697.6 2148897 2037766.5 1918177.9 1985122 2400644.5 2703980 1964934.5 2545545.6 2106097.1 2754207.1 2214670.9 1930116.5 1582965.5 748254.5 1299552.1 2160159.9 779102.9 1839072.6 1753082.3 2457483.1 2553385.8 1904108.1 2397001.8 1884198.2 1856224 1842185 1945344.6 2323554.6 3040452.5 2243146.8 1726780 1513775.5 153.0547_185.4 C00642;C00755;C01983;C01984;C02181;C02519;C02639;C02657;C03663;C04043;C05593;C05852;C10675;C10804;C12064;C12305;C13635;C13636;C14088;C14103;C14108;C17900 4-Hydroxyphenylacetate;4-Hydroxyphenylacetic acid;4-Hydroxy-3-methoxy-benzaldehyde;Vanillin;Vanillaldehyde;4-Hydroxy-3-methoxybenzaldehyde;(R)-Mandelate;(R)-2-Hydroxy-2-phenylacetic acid;(R)-2-Hydroxy-2-phenylacetate;(R)-Mandelic acid;(S)-Mandelate;(S)-2-Hydroxy-2-phenylacetic acid;(S)-2-Hydroxy-2-phenylacetate;(S)-Mandelic acid;Phenoxyacetate;Phenoxyacetic acid;4-Methoxybenzoate;4-Methoxybenzoic acid;4-Anisic acid;3-Methoxytropolone;6-Methylsalicylate;6-Methylsalicylic acid;2-Hydroxy-6-methylbenzoic acid;6-Methyl-2-hydroxybenzenecarboxylate;24-Dihydroxyacetophenone;24-Dihydroxyacetophenone;Resacetophenone;34-Dihydroxyphenylacetaldehyde;Protocatechuatealdehyde;3-Hydroxyphenylacetate;3-Hydroxyphenylacetic acid;2-Hydroxyphenylacetate;2-Hydroxyphenylacetic acid;34-Dihydroxyacetophenone;2-(Hydroxymethyl)benzoic acid;2-Hydroxymethylbenzoic acid;Resorcinol monoacetate;Methyl salicylate;Methyl 2-hydroxybenzoate;4-Hydroxyphenacyl alcohol;24-Dihydroxyacetophenone;4-Hydroxyphenyl acetate;3-Methylsalicylate;4-Methylsalicylate;m-Cresotic acid;2-Hydroxy-4-methylbenzoic acid;4-Hydroxymethylsalicylaldehyde;2-Hydroxy-4-hydroxymethyl-benzaldehyde;Menisdaurilide M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=XQXPVVBIMDBYFF-UHFFFAOYSA-N;InChIKey=MWOOGOJBHIARFG-UHFFFAOYSA-N;NA;InChIKey=IWYDHOAUDWTVEP-ZETCQYMHSA-N;InChIKey=LCPDWSOZIOUXRV-UHFFFAOYSA-N;InChIKey=ZEYHEAKUIGZSGI-UHFFFAOYSA-N;NA;NA;InChIKey=SULYEHHGGXARJS-UHFFFAOYSA-N;InChIKey=IADQVXRMSNIUEL-UHFFFAOYSA-N;InChIKey=FVMDYYGIDFPZAX-UHFFFAOYSA-N;InChIKey=CCVYRRGZDBSHFU-UHFFFAOYSA-N;InChIKey=UCQUAMAQHHEXGD-UHFFFAOYSA-N;InChIKey=MGMNPSAERQZUIM-UHFFFAOYSA-N;NA;InChIKey=OSWPMRLSEDHDFF-UHFFFAOYSA-N;InChIKey=KLAKIAVEMQMVBT-UHFFFAOYSA-N;NA;InChIKey=WHSXTWFYRGOBGO-UHFFFAOYSA-N;NA;NA;NA 153.0547 185.4 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 153.0659_38.5 29084695.7 41338752.6 36776845.6 37165220.2 70517936.5 44228756.5 50814013.7 78326341 60736870.2 77722042.6 34713122.5 72048747.1 33650326 94843860.8 44562819.4 35524141.5 53879303.1 88247760 37144401.6 47634985.5 32009425.5 64747672.4 49644981.5 52767127.1 54125946.9 36103338.8 38220310.2 37151178 63954370.6 34534126.6 57232616 71662930.6 113221802.7 30515104.8 82740483.9 106143298.1 52853595.7 61281948.8 75113003.9 34942720.6 57656078.3 66085441.2 39815693.5 42450068.1 72025559.6 43353003 30924216.3 63743955.7 36322977.1 39797552.5 42983128.7 49231222.9 42311125.2 44165487.2 67035657 54432804.8 33803522.2 36171212.1 86322586 43395660.4 62672803 89628595 59292400.4 72680449.7 65503922.3 72485618.7 48788514.5 70611589.6 82134070.1 72869577.8 86903621.8 88474648.4 41823573.4 21396975.4 41948559.3 42208114.5 79622010.2 46382753.5 22952149.1 62813858.5 30093359.4 63556057.6 33169257.4 34328305.8 86628673.7 47847377.6 80829625.6 38574445.7 38761471.3 65975225.5 30772857.7 31889921.5 30278341.3 19963570.5 35721373.1 24262301.4 54038135.7 42978643.7 43500152.1 48275046.7 44522245.5 39242382 36243413.8 66087069.8 20596752.9 21251400.3 64328758.3 86044097 30969862.6 51608397.5 68597170.3 44134825.6 77045539.9 28450076.5 42284496.3 48119482 72590448.6 67114224.2 97619958.8 66482066.6 34953563.3 74871835.4 49533280.9 40158827 80150472.3 52097979.7 19312388 45292936.2 40728294.7 53645787.7 67491753.8 59794468.7 71268271 53217877.7 61121677.8 58526454.4 66963888.8 5033533.4 75766596.3 33234692.9 91523575 46614318.9 36266370.4 62845386.9 74978677.5 48334278.4 39048824.1 38263068.4 50005524 40257974.6 36517279.8 34167515.7 38372150.8 69060470.1 50468636.6 68102554.6 42060810.7 97429753.1 85265506.7 45440947.6 73468248.7 50630743 56077530.8 88317465.3 84405062.9 98442516.1 65759116.8 42839355.7 53816884.3 40159342.6 69170627.1 50891037.6 84649254.8 37486497 34259274.6 20486669.8 51081917.4 52222208.4 80881051.9 87732098.4 50630673.3 95505937.2 56622735.6 20659203.5 62949814.5 46117637.1 44857902 47833720.6 74930597.9 64811825.1 48857234.4 39174240.5 39482741.6 58627873.3 43691247.3 82069397.9 34358091.9 24039611 40781263.8 47982618.8 35686967.6 32708726.5 40921855.9 52105345.2 97281537.1 49990112.7 58158303.8 64409822.8 72452979.5 40211438.5 54523367.2 59318983.5 63930670.9 65999480.7 95051266.4 36348588.7 74307161.1 59680389 64611674.8 108220920.4 24312013.7 59753425.4 36887129.9 34739357.5 38156043.8 62218087.7 56513167.8 93618419.6 49808896.1 74805821.9 59779480.7 67567601.5 66946432.2 48096192.3 8121456.8 33495476.6 66181691.6 51631898.1 42761690.6 60437874.2 78679011.4 68667193.6 24304774.9 34558812.2 32061213.9 46140079.3 44448948.2 153.0659_38.5 C05842;C05843;C16398;C18320 N1-Methyl-2-pyridone-5-carboxamide;N-Methyl-2-pyridone-5-carboxamide;1-Methyl-5-carboxylamide-2-pyridone;N1-Methyl-4-pyridone-5-carboxamide;N-Methyl-4-pyridone-5-carboxamide;1-Methyl-4-pyridone-3-carboximide;2-Amino-4-nitrotoluene;5-Nitro-o-toluidine;4-Amino-2-nitrotoluene M+H;M+H;M+H;M+H Multiple InChIKey=JLQSXXWTCJPCBC-UHFFFAOYSA-N;InChIKey=KTLRWTOPTKGYQY-UHFFFAOYSA-N;NA;NA 153.0659 38.5 3;3;3;3 153.074_18.3 6555334.4 2710622 3611410.1 3756059.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1894152.6 0 1539874.7 0 0 0 4198123.1 4104063.7 0 1813876.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3592519.5 3667656.6 0 0 5027278.8 4914514.9 229165.7 0 0 0 0 0 0 0 0 0 0 0 0 147111.8 0 0 524924.3 75439.1 124895.6 1595705 5598057.9 5095082.6 0 0 0 0 0 0 104494 215835.8 0 0 129596.7 0 0 0 0 0 77899.8 674949.8 0 134264.1 88154 5768810.9 5158360 1312362.2 0 5853651.9 5885888.2 0 0 511321.9 449348.8 0 0 0 0 0 533525.3 439190.2 0 0 0 488123.9 0 432522 0 0 489972.6 6330461.8 564238.7 0 526935.4 422998.9 0 0 0 0 0 0 459985 0 607358.2 533438.9 442461.8 575882.8 489371 426821.4 524064.6 621915.8 0 0 5616873.7 5792540 0 1283811 6957626.2 6423514.6 697437.8 627523.8 618160.8 583139 674228.8 0 0 736437.4 659117.7 0 628425.2 0 0 557350.3 0 0 0 690123.8 629211.4 744516.2 668931.9 6665203 7111186.2 554045 686461.3 1146711.6 708687.8 0 686299.4 0 560233.4 0 656094.2 662766.6 0 636940.3 0 618746.5 0 0 0 631151.3 0 580889 7146512.8 3565795.6 1148197 0 5421412.9 4893481.5 578887.4 542383.4 0 0 0 0 577882.4 603629.1 579500.4 479760.8 0 0 695444.3 0 0 629319.7 547833.8 0 496471.3 513640.4 5067769.3 5038417.9 583189.5 466864.1 0 546381.8 495273.4 0 0 0 519978.4 0 580563.8 630608 0 0 530999 0 488771.7 508473.7 0 5155589.3 5282077.2 1746041.9 9460157.4 153.074_18.3 C06383;C09238;C09293;C09303;C09496 N-(Aminomethyl)urea;Rutaecarpine;Rutecarpine;Angustibalin;Helenalin 6-acetate;Arteglasin A;Linifolin A M+ACN+Na;M+H+NH4;M+2H;M+2H;M+2H Multiple NA;InChIKey=ACVGWSKVRYFWRP-UHFFFAOYSA-N;NA;NA;NA 153.074 18.3 4;4;4;4;4 153.0773_74.4 423677900.5 196602476.1 211295837.3 202265151.6 319490528.2 167299238.7 164344891 158833809.4 155946178.7 168076482.5 166603413 165156142.8 200799308.4 176241794.9 166007012.4 153825273.6 166074385.4 162195243.9 150527330.2 184870066.8 174480526.8 169555399.8 179006521.9 188643733.6 176389789.8 164163177.2 157418897.7 195668125.8 222338330.4 184348286.3 170070420.9 188121952.6 140524217.6 152876539.6 152913838.9 154277918.7 147956529.1 159733634.3 141200421.7 174773830.9 205713847.9 149006361.7 160392143.8 302864203.6 281578943.5 281354897 333119062.7 310453579.3 156782883.7 143744151.3 372030287.5 369981779.2 279781738.5 283072239.2 169911325.4 184117979.8 169057256.4 174516616.9 253924557 223642026.3 222000607.8 244030641.2 285110560.3 205742431 250200662.6 235274219.3 222037041.8 204221212 327016809.4 290591130.5 166531136.7 159608976.5 200289046.4 224822395.4 218820477 215978870.9 199975800.2 295001469.6 212910966.9 273310302 231059315.6 369337046.4 360544227.8 172198245 174297312.2 165314025.3 152736125.5 192175276.2 178312322.6 130163577.4 165486210.8 149076614.6 138440003.5 157412373.7 182089256.4 177132449.8 187643474.5 131340985.8 117650762.1 201692688.7 226545946.7 143216729.2 135069506.4 141009514.2 245893629.4 193977348.3 241935904.8 210813874.6 219007774 261784020.3 229751152.3 241888685.4 231186494.5 225120331.5 244795217.3 195709416.9 159508634.1 137479250.8 156680867.8 159995565.4 176657402.5 170375588.1 150487671.2 157085229.4 178070274.2 190387564.7 163323702.5 185501571.8 152575465.1 184721049.3 165993805.3 156075554.1 197436148.6 186695047.4 186504755.4 157064579.3 164481185.4 284610953.7 143276376.5 393492660.2 227712717.3 151814522.6 292954098.7 204153815.1 204235990.3 242909407.9 267624587.1 270197407 465939547.1 262096394.3 297637915.7 47005833.4 117648405.2 98090237.3 206578196.3 59885517.9 140273396.8 150903886.8 156618438.2 240179299.5 181349841.7 226864256.2 175018584 135234016 101011526.5 207792901.8 193550944.2 185622335 118072468.7 208851441.5 193732532.5 193964712.1 179421497.5 258791882.3 67505803.6 193912097.5 258265936.1 243042950.3 193138060 317740569.3 259828731.3 192955398.3 168155714.8 203159272.9 229372658.4 221038051.4 207688895 191419576.4 325652428 251442383.2 195735178.4 248513307.1 238966110.5 215451313.4 190741982.6 210681540.1 217926293.6 111140037.6 214702800.8 259504273.1 162268981.9 147240252.2 209559800.5 148688227.4 235910646.1 214940836.9 235690227.4 253477877.7 245362092.3 266943517.8 258893877.1 235680154.5 234150740.4 311055212.8 263120060.8 312427891.3 243781329.9 227921418.5 242339473.4 204407549.5 237499110.3 246012216.5 239530727 204488070.3 302482387.4 226199136.6 230194026.4 210517595.6 192473094 235720156.3 170301852.8 159801544.7 154523447.3 161331873.2 78803898.4 154776265.3 153397564.6 169356021.4 123256966.5 156074582 151697574.6 98424950.1 143579710.2 97966705.8 83904121.9 116219539.3 143215779.2 153.0773_74.4 C00379;C00474;C00532;C01569;C01904 Xylitol;Ribitol;Adonitol;L-Arabitol;L-Arabinol;L-Arabinitol;L-Lyxitol;D-Apiitol;3-(Hydroxymethyl)erythritol;D-Arabitol;D-Arabinitol;D-Arabinol;D-Lyxitol M+H;M+H;M+H;M+H;M+H Multiple InChIKey=HEBKCHPVOIAQTA-NGQZWQHPSA-N;InChIKey=HEBKCHPVOIAQTA-ZXFHETKHSA-N;InChIKey=HEBKCHPVOIAQTA-IMJSIDKUSA-N;NA;InChIKey=HEBKCHPVOIAQTA-UHFFFAOYSA-N 153.0773 74.4 2;2;2;2;2 153.086_97.2 2683214.7 0 0 0 0 0 1741607.6 0 3426325.3 0 734395.7 0 0 0 0 0 0 0 783241.7 719941.4 0 1080571.1 1309234.4 762537.2 1129514.2 0 0 0 737905.7 792949.3 949295 3523176.8 750592.8 0 0 819341.4 609854.7 0 1886879.6 0 1413700.8 0 0 0 0 897322.8 889647.8 0 0 0 0 0 0 0 2625441 3043725.3 2801394.5 0 0 0 512865.1 3228069.1 0 448928.3 720847.1 1021407.1 857201 1544628.6 904298.5 872831.8 2035133.5 0 870299.1 1038626.5 0 0 0 523259.6 785797.2 606538.6 787685.9 638606.8 1292248.8 0 0 604175.2 2930248.1 915736.1 773523.4 469017 0 564217.8 346889.3 706571 1569648.6 679698 880336 0 0 0 0 0 0 747384.9 977988.5 767101 846995.3 1076566 5335902.1 1115420.3 1336450 0 1124480.5 1136435.9 1215773.1 921482.4 0 1011680.2 0 864743.2 0 1312192 695438.9 0 0 595500.1 1002730.2 781518.7 968686.4 948809.7 624479.6 1149887.6 526333.2 661289.1 597685 652131.9 0 631213.4 1038979.5 953475.4 1739168.9 693012.2 680349.1 979029.9 0 1693182.9 0 0 0 0 953341.2 0 0 707715 317167 133109.6 0 0 0 0 594226.2 952245.1 962442.3 285207.4 697934 0 552609.5 581288.7 1407526.3 919081.2 0 1082514.8 686207.2 0 0 891918.2 1239626.9 1172945.4 1310765.6 1004064.2 4898793.3 0 0 0 1635303.7 0 0 1410097.4 1376989.7 1294531.6 0 812998.7 848437.3 873856.6 1879461.9 706506 0 0 0 0 2560243.7 0 927793.1 1125453.8 1171393.4 0 1794429.2 0 1495037.7 1062460.2 0 1449002.5 0 1216955.2 1169113.4 1198960.2 1085385.4 767442 0 1169196.5 696930.9 784708.9 0 0 1282651.6 1005490.1 1450925.1 836121.7 579401.3 983135 1300273.6 0 0 963971.2 434344 1005393 799991.4 0 946668.6 1346599.6 128467.4 0 0 0 0 0 4218671 153.086_97.2 C03059;C04543;C06056;C10648 2-Hydroxymethylserine;Buthionine sulfoximine;S-Butyl-DL-homocysteine-SR-sulfoximine;4-Hydroxy-L-threonine;Hydroxythreonine;Balfourodinium M+NH4;M+2ACN+2H;M+NH4;M+2H Multiple NA;NA;NA;NA 153.086 97.2 4;4;4;4 153.0911_16.8 1056412.3 1206316 978114.7 945389.9 997418.5 981936.9 944736.6 1001213.2 1011428.4 1066715.3 2810947.3 542228 949923.3 669724.9 869894.9 1013233.6 932979.3 741918.2 1694698.3 968450.4 872962.9 826140.7 789173.2 996720.9 1028250.6 802553 835926.2 1291968.9 792776.5 2962155.6 955953.1 968968.3 1095531.7 720183.5 878778.2 1090693.9 1325819.5 523353.3 1119157.2 712545.1 1408171.1 889349.1 956523.2 1064754.3 1012410.4 998174.7 1087415.9 1012610.4 850739.2 890339.4 1007436.8 802877.2 944171.5 810355.5 657941 748212.9 587610.9 1265508.2 1093831.6 1245113.9 746385.4 852467.7 612765.4 1049147.5 1143476 1007740.8 1009378.5 1009577.6 926304.5 0 571091.2 726261.7 1030169.5 1675824.4 1326583.4 1144756.6 1218103.4 1363110.6 838949.8 285657 661204.5 1379699.7 1090625.7 1205725 1413407.3 624531.6 1299619.6 1401404.1 1112012.3 1660468.1 1041337.9 1710896.4 840150.5 1107244.8 617235.8 1185959.5 1145064.5 1082107.9 1010053.5 1867285.2 1187459.3 950177.2 906093.9 1168970.7 1055167.8 1031696.3 1136743.1 977430.1 744407.3 754204.7 815400.7 1016108.9 1097742.3 2389734.4 1862297.5 979306.1 1631846.8 1814856.6 804566.3 633645 524187 1743791.2 1174675 860505.7 678194.8 593064.8 949357.6 1014129.4 1341633.6 1043656.3 863091.7 467801.6 898807.3 922911.8 1020034.7 723064 953005.7 874156.5 1145960.9 419743.8 1063158 441224.7 856912.4 955208.8 544829.7 1084439.3 928956.8 845761.6 2226508.5 638235.8 786454.9 584237.5 933624.7 1362731.1 956164.2 701881.3 1278086.7 902682.6 598367.5 753334 448574.9 910013.3 1245318.9 934483.2 2001593.2 657165.9 875492.5 807837.2 2343009.4 1213425.3 892809.9 914779.1 797384.4 980109.8 748289.2 3039827.5 1318754.9 1061297.3 1096256.4 1041602.1 1108529.3 956913.8 1054950 904135.9 955047.2 930763.5 978392.8 1091690.7 1022968.1 1139816 818594.2 796801.4 945536.9 1088533.8 988617.6 1212324.4 1009055.7 896326.4 1156676.5 2963429.9 847585.9 771708.7 927828.4 912726.4 801014.8 967835.7 1017459 726059.9 987136.9 1212848.2 849360.9 816945.1 812442.4 1264749.6 1121915.3 1293738.1 1394791.5 1021784.1 1094774.2 652319.1 671343.2 432337.2 1058740.7 1542312 868215.6 1152170.6 2345904.9 1108655 1110636.3 836590.8 728807.8 865487.1 944132.6 1005959.7 840573.9 620418.7 656819.7 1015077.5 1163921.1 1077816.8 1020812.6 675193.2 1153192.7 849730.1 772376.9 1529335.2 1003935.3 153.0911_16.8 C01014 3-Isopropylcatechol M+H Multiple NA 153.0911 16.8 3 153.0911_210.6 1377354.2 2892496.3 1967385.1 2293523.4 1890809.3 2045481.9 1461267 2042785.2 1566566.7 626615.8 1062447.4 895493.2 1056074.8 1456842.5 1436691 1433520.7 1527271.9 1648316 883900.7 707972.3 1477526.5 829280.1 2531231.9 1553718.6 1985981.4 1020819.2 1281713.1 858085.3 2207397.4 365635 944905 2726984.3 1377307.1 1530194 1447572.8 1287614.4 2315510.7 1349964.5 3018212.3 1103343.5 1945348.1 1864255.9 928470.7 1475380.8 2315316.4 814724.1 1671852.6 770563.4 2106277.5 1411311.8 2281280.1 2344225.5 1263660.7 2796438.1 716326.3 1406479.6 1804447.7 910447.7 1610587.3 1387811.7 1665648.5 1782130.6 1290380.9 1284831 909398.5 875447 699437.6 2343571 2362202.3 989550.5 2253191 2205769 1882904.2 961410.8 2230473.7 2570049.1 868850.4 1013110.8 1987432.8 1524942.7 2351199.2 1090982.2 1414100.4 1434195.1 1382821.7 970047.8 1552768.7 990146.8 726592 841469.9 1338492 1071655.5 1736012.7 662986.6 1457388 1536573 1513021.6 2813479.7 2622713.2 2420860.8 2251494.1 2588071 1921893.7 2089136.8 2234372.2 1318244 2349437.9 545497.2 1012258.6 1541908.9 632221.5 1663418.9 731149.3 885801.2 716606.8 2323313 1431542.2 1168309.8 1596599.9 1228133.6 1610046.5 521930.9 978569.9 1834526.7 1216159.1 1452267.1 1110344.2 1314135.6 1406686.3 1586318 1692434 2291201.7 1454447.5 1277819.7 1104479.7 1662764.4 1851066.3 1656157.8 2423153.8 750993.5 1153108.1 591733.2 1795837 2753365.3 1414284.8 896794.3 2501334.1 1963994.5 2552580.4 2093076.2 2345397.9 2018864.3 1234418.3 1222273.2 1233114.1 1837256.9 1611041.1 2063246 941996.5 868049.7 893886.2 2074950.8 945134.4 2029882.3 1472246 2870382.5 1125292.5 935570.3 1641988.9 1341406.5 1010963.2 1246627.2 738501.3 2732273.4 1674428.3 1494453.2 676565 1260215.5 572257.5 484868.4 1190761.2 1257286.6 1095443.6 1631478.4 1877468.5 2199303.6 914632.9 997038.3 1105129.5 1542096.1 1744831.2 2721271.9 1428885.9 1519569.5 1481070.3 845665.8 2774901 1721373 2395424.4 2367658.9 1644485.3 1685497.6 1795247.3 1253513.5 1511938.7 1288390.5 1035759.7 1160014.4 2307183.1 2502303.8 907433.9 1534029.7 2418460.2 548000.9 578179.9 968593.3 1380085.2 1235602.5 1380323.2 1365594.7 1264020.2 1149667.8 2296196.6 3770493.1 1667537 1427755.3 2454123.6 1203742.5 1572665.8 1602911.9 2136614.6 894738 1496178.4 943550.5 1356119.9 953509.4 1240752.4 1544008.9 2041426.6 771266.6 427620.5 2118011.6 1033328.1 1771867.1 1436232.9 1808575.1 1831883.8 153.0911_210.6 C01014 3-Isopropylcatechol M+H Multiple NA 153.0911 210.6 3 153.1023_31.4 4139452 1684301 2006871.3 2283082.2 1056483.2 738383.1 1141338.4 2903513.1 981910.9 1475700.7 1197444.2 948702.7 673930 1015156.3 481395.7 952576.2 1108380.2 1761446.9 1000446.6 1496769.3 734308.9 2072078.2 1439428.7 608987.1 1072811.4 2142184.9 1794675.8 1189678.3 1646032.5 2262268.6 821600.4 2974388.9 1247706.2 1189474.1 2235372.3 1145071.9 953647.8 1070365.1 810469.5 869620.8 1120134.4 1103254.6 2176570.2 0 1703271.9 1285171.3 793864.8 1183257.4 1934426.8 2432397.9 2633021.9 1540966.6 1504645.7 3035927.9 999817.7 1362006.7 971088.8 859971.9 1256241.9 2000044.1 1351762.2 1962888.8 1758330.3 776620.7 923959 1708440.5 1728091.2 1316440.4 1125891.4 0 1100031.8 963406.6 776647.2 906591.5 2187300.8 1727750.6 1655982.3 1006549.6 1230557.3 0 4105691.2 0 0 0 1163833.7 1348619.5 1346473.5 1369643.5 1584160.4 1031323.5 2152444 4114084.4 599050.6 553479.3 1341233.6 944082.3 1027244.8 1523293.4 1477765.2 1780950.1 1592172.9 1494748.7 1690115 1577222.4 912800 1121733 825461.8 654461 1226875.7 0 948344 1925747.7 1059209.6 931102.4 1573172.9 1381837.5 2717949.1 2160986.5 706271.2 1076962.2 1090278.4 1721285.9 1209390.2 1242839.2 3435965.9 1718201.4 0 1866065.7 1274821.8 1553042.9 1371234.6 1218775.1 959913.3 2554758.2 922770.8 2260314 0 0 819653.2 2743235 1223814.3 1603404.3 1538302.2 1103421.2 1494520.1 768219.3 1904609.1 2666925 2736887.3 1310816.5 1297880.3 1410557.5 1346905.8 809895.4 1831992.9 916454.2 934126.4 1695528.4 862542.2 884652 1722372.3 2210458 742479.9 616096.5 889249.1 3763591.5 1280122.6 1443490 3421273.5 1031144.8 1498056.1 1529614.8 1054858.4 1367420 1480391.1 1149453 1987904.9 746001.8 897837.2 2872204.3 3489186.8 952328.5 553754.4 2091894.2 1065206.5 1821143.8 2031037.9 1711153.8 1242613 1310154 2311464.2 886205.9 1146107.7 1153836.6 1580486.2 1277903.8 3223644.4 1940335.1 2024768.2 1952042.5 1712616.6 1048843.9 1570993.3 2342497.8 969707.9 0 2608340.8 1439453.8 812697.6 1663515.8 1388626 1402108.6 2551171.3 1537764.6 340720.3 0 1836463.8 415638.8 1210821.5 923557.6 1165782.9 2204843.8 1323206.8 2391602.3 911670.7 1026985.6 1071730.4 936589.5 529703.6 1620779.1 0 3338478.2 1404546.7 807478.4 0 1261723.7 2643080.8 1490831.2 575013.2 1542640.3 2217558 1290730.4 927667.8 1709999.3 2133079.1 2234790.5 3159192 153.1023_31.4 C19681 4-(Hydroxylamino)-NN-dimethylaniline;4-(Dimethylamino)-N-hydroxyaniline M+H Unique NA 153.1023 31.4 3 153.1119_71.3 993758.8 0 320627.5 225300.5 637945.8 118845 542946 1491553.8 119234.8 0 3594166.3 141092.1 180527 131153.7 83386.7 945307.3 0 0 0 134211.5 110549.5 128889 127407.9 1528583.6 145278.9 0 0 163508 270993.8 3102541.6 423258.1 128142.8 0 0 111677.4 0 0 966494.5 1810.4 1914596.2 205937.7 0 83263.7 427643.3 366264.3 481985.7 589396.3 498653.6 0 0 632944.3 1309209.6 906289.7 915599.8 266374.8 355428.4 220511.5 295685.2 602042.1 422710 535958.8 0 713999 344313.6 558261.6 434423.8 476622 405696.9 1186939.7 560178 3240882.3 219010.4 411735.4 639523.5 419785.5 655422.5 437541.4 735235 561785.1 709976.5 509585.6 1226430.5 1260798.7 160718.6 260122.1 337867 114946 290467.7 358180.7 52220 238968.2 265738.7 104771 306809.7 304542.5 323978.9 301100.2 1818373.2 73117.5 600299.2 692842.4 193614 1960816.9 186610.6 859053.9 519961.7 809480.2 576748.8 807033.6 1079105.6 956954.7 845222.1 643180.8 725854.1 841609.1 531729.6 0 127292.1 179187.4 239275.5 333976.1 292583.6 192821.3 102252.9 349246.3 367635.7 485209.4 390972.6 155100.9 271289.1 223502.5 179834.2 384890.7 289821.4 235852.4 0 67100.5 0 55503.9 1613214.1 777023.7 262534.3 1000221.7 567542.9 410857.7 712270.9 1053022.9 965887.4 2077957 557249.7 670265.2 0 0 324129.6 494826.2 0 345688.6 0 0 467949.5 417241.4 484513.8 402044.7 826165.1 1204893.4 440645.8 5803620 372080.6 0 399121.7 416839.1 509195.3 394101 553783.1 0 684847.3 610509.1 511801.5 435758.6 618123.4 1255453.9 453429.9 365149.5 409605.2 408569.3 0 0 415854.8 541239.8 442936.4 421794 455694.3 434474 464720.5 373935 403742.9 426493.1 366119.3 386613 624399.6 0 194412.7 523257.5 172261.6 589293.8 554995 548982.4 729647.1 600430 625752.6 695210 639096.7 376682.6 755892.8 645723.5 805869.9 1274578.5 607793.1 670415.4 567851.3 687063.9 655935.6 476700.4 0 726607.7 378167.4 333535.1 279844.1 319344.1 376750.5 170919 25303.1 0 156113.8 0 138029.3 101603.9 2452785.6 0 111298 35102.5 2731839.2 62023.1 0 436190.4 1526023.8 8438.7 153.1119_71.3 C00179;C00583;C01149;C02457;C02912;C02917;C17984 Agmatine;(4-Aminobutyl) guanidine;Propane-12-diol;12-Propanediol;Propylene glycol;4-Trimethylammoniobutanal;Propane-13-diol;13-Propanediol;Trimethylene glycol;(R)-Propane-12-diol;(R)-12-Propanediol;(R)-Propylene glycol;(S)-Propane-12-diol;(S)-12-Propanediol;(S)-Propylene glycol;Istamycin AP M+Na;2M+H;M+Na;2M+H;2M+H;2M+H;M+2H Multiple InChIKey=QYPPJABKJHAVHS-UHFFFAOYSA-N;InChIKey=DNIAPMSPPWPWGF-UHFFFAOYSA-N;InChIKey=OITBLCDWXSXNCN-UHFFFAOYSA-N;NA;NA;InChIKey=DNIAPMSPPWPWGF-VKHMYHEASA-N;NA 153.1119 71.3 4;4;4;4;4;4;4 153.1274_29.3 4022430.3 3426371.6 4499149.7 4424002.8 8258314.1 2807050.9 10988356.6 6892505.9 4796754.4 8254867.2 12448105 3480170.1 2127194.5 2938064.8 6664228.6 3624466.2 9139395.7 10005728.8 27937447.2 6817259.5 6562085 5026253.5 10251666.7 5991283 10721157.7 4718343.1 4922336.8 24692222.2 5238876.3 13255563 9778047.3 6831867.2 13794886.6 4694805.5 2778669.8 10521024.8 5834586.6 11012178.5 7721996 2263850.3 4164311.7 4755899.3 7223869.6 6655609.7 8845102.5 3955360.9 3476436.5 6917136.5 4800115.4 4696410.5 3443337.9 4096348.3 4442149.2 5413381.8 9644660.9 6328085.2 9000515.2 10085285.9 1817328.9 14642090.1 8381930.2 13564552.7 6483765.8 8950223.8 6199571.4 21746545.1 2523471.1 16552416.5 4183884.4 5146362.4 12815699.8 4331279.8 5524782.8 3729149 4488902.4 6953189.7 2303117.7 5492775 12598798.7 7226212.2 4477838.7 6649802.7 1847905.4 4907126.9 5230391.1 1975761.5 5356247.5 4468884 15478333.7 3603558.7 4832881.4 5822012.5 5276338.4 1712403.2 5093047 11521709.7 10015852.2 3824291.1 6161364.7 5872647.8 3696997.5 3318676.7 3224313.3 5881830.9 21375168.2 20928727.8 6992850 4124558 5155584.2 9974261.6 7858843.6 10615481.5 10188242 2613896.9 8337754.7 6353464.4 10726373.4 14238652 4905992.6 14469680.6 9328685.1 18470971 7061871.2 3567039 5410105.7 5334009.4 451554.7 6597863.6 5974645.9 9722714.6 5013058.1 3529447.1 3895211.4 13299577.2 4925363.5 3378581.4 6848339.4 8940.4 12548594.4 4475051.7 10214258.4 8574352.2 9217892.7 2104483.3 10608693.7 5300271.1 4247409.6 3793023.9 4353862.4 4716930.5 5759335.7 4958852.3 5136930.1 5579186.7 5351448 6541000 31771039.7 12130696.3 11099917 7152939.4 5827446.4 5081956.7 6520078.5 4984982.8 7417536 6566768.4 5659828.9 6484684.4 10895724.7 28841541.4 4361179.5 5732520 5705253 5613151.9 4898893 11104142.6 7805677.5 6515257.7 4852443.6 5955525 9498140 4720671.6 6208805.5 8076073.7 8981578.6 5768368.2 8323141.4 5589220.5 4026010.6 7044627.6 4500009.4 5512080.3 6081835.7 8817926.5 8688976.5 5840010.7 6261357.8 4033250.1 5939215.4 5878161.8 4093271.6 5033581 5868379.5 9116330 8945791.3 7578350.3 5855864 1106306.5 8459435.3 12306910.5 4837926 6602585.9 9264583.2 17318329.2 6757538.5 4275464.5 11828425.7 12779130.7 5410148.3 9448180.6 9772074.2 5060550.9 6673945.9 4510810 8235159.7 3063005.5 11041455.9 6008633.9 1367106.7 7425078.9 11686654.4 8168985.1 5844049.2 1097560 654269.8 3342715.1 5451925.4 5003640.7 17484080.6 1749617.7 5997211.6 20920711.6 6920733.9 3817465.4 3818199.5 2432990.4 7884460 153.1274_29.3 C00808;C00809;C00964;C01123;C01499;C02213;C02452;C02759;C04435;C07271;C09847;C09859;C09885;C09893;C09906;C11387;C11395;C11398;C11401;C11408;C11409;C11412;C11415;C11938;C11941;C11942;C11951;C17623;C18018;C18369;C19081;C20260;C20425 ()-Camphor;d-Camphor;(-)-Camphor;(-)-trans-Carveol;(-)-trans-Isopiperitenol;Geranial;trans-Citral;()-cis-Sabinol;Sabinol;Perillyl alcohol;(-)-Perillyl alcohol;p-Mentha-18-dien-7-ol;(-)-Perillylalcohol;alpha-Pinene-oxide;(Z)-2-Methyl-5-isopropylhexa-25-dienal;cis-2-Methyl-5-isopropylhexa-25-dienal;Limonene-12-epoxide;Limonene oxide;(4R)-Limonene-12-epoxide;cis-Citral;Neral;Fenchone;(1R4S)-(-)-Fenchone;()-Piperitone;d-Piperitone;Pulegone;()-Pulegone;Thujone;(-)-3-Isothujone;(-)-3-Thujanone;(1S4R)-()-Fenchone;()-Fenchone;(4R6R)-cis-Carveol;(1R4R)-Dihydrocarvone;(1S4R)-Iso-dihydrocarvone;(4S6S)-cis-Carveol;()-trans-Carveol;(4S6R)-trans-Carveol;(1R4S)-Iso-dihydrocarvone;(1S4S)-Dihydrocarvone;Myrtenol;2-Pinen-10-ol;Pinocarveol;trans-2-Methyl-5-isopropylhexa-25-dienal;()-cis-Isopulegone;(-)-Pulegone;p-Menth-8-en-2-one;2-Methyl-5-(1-methylethenyl)cyclohexanone;Menth-8-en-2-one;dl-Camphor;Camphor;(4S)-Limonene-12-epoxide;()-Thujan-3-one;()-Isothujone;beta-Cyclocitral;266-Trimethyl-1-cyclohexene-1-carbaldehyde M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;InChIKey=BAVONGHXFVOKBV-ZJUUUORDSA-N;NA;InChIKey=WTEVQBCEXWBHNA-JXMROGBWSA-N;NA;InChIKey=NDTYTMIUWGWIMO-UHFFFAOYSA-N;InChIKey=NQFUSWIGRKFAHK-UHFFFAOYSA-N;NA;InChIKey=CCEFMUBVSUDRLG-UHFFFAOYNA-N;InChIKey=WTEVQBCEXWBHNA-JXMROGBWSA-N;InChIKey=LHXDLQBQYFFVNW-UHFFFAOYNA-N;InChIKey=YSTPAHQEHQSRJD-VIFPVBQESA-N;InChIKey=NZGWDASTMWDZIW-UHFFFAOYNA-N;InChIKey=USMNOWBWPHYOEA-MRTMQBJTSA-N;NA;InChIKey=BAVONGHXFVOKBV-NXEZZACHSA-N;NA;NA;InChIKey=BAVONGHXFVOKBV-UWVGGRQHSA-N;InChIKey=BAVONGHXFVOKBV-VHSXEESVSA-N;NA;InChIKey=AZOCECCLWFDTAP-MDWBIBFBNA-N;InChIKey=RXBQNMWIQKOSCS-UHFFFAOYNA-N;InChIKey=LCYXQUJDODZYIJ-UHFFFAOYSA-N;NA;NA;NA;InChIKey=AZOCECCLWFDTAP-UHFFFAOYNA-N;NA;NA;InChIKey=USMNOWBWPHYOEA-XKSSXDPKSA-N;NA 153.1274 29.3 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;2;2;2;2;2 153.1639_25.5 0 0 0 0 1246072.3 2732330.6 361877.8 1270065.7 995286.4 3162214.1 9026741 1571028 1602118.2 3914464.2 6307313.3 1528018.1 2381788.8 8460298.9 9599691.3 2633242.9 2564235.5 5362720 5588783.6 2495071.1 3135100.9 0 0 4340107.8 2795769.9 927787.8 1102771.8 126214.9 491573.1 2489720.5 10869624.9 616046.5 3006616.3 1893770 4917305.2 2356027.2 3687178.1 1544860.8 2707101.9 1809353.4 2376950.2 13272183.1 2264175.9 1229115.4 15456867.8 0 0 0 0 0 1105955.3 1497393.4 1995200.5 7309370.5 0 7532829.5 1798015.7 1871206.9 2386252.3 1805720.5 1859101.6 2913896.7 1873899.2 1551158.4 2325792.8 3614614.1 2019263.5 2667284.7 2143089.6 2013422 0 0 1416222.8 1672522.3 2403363.4 2861799.4 0 9066263 2192926.2 1215555.1 4002736.8 971289.3 12179672.7 1587493.2 1769246 1789007.5 4558556.4 4329883.1 3262035 1745483.4 2280508.7 9446442.8 17919933.9 0 0 0 0 0 0 6894333.9 1990371.9 1615401.3 1568338.9 7459197.9 5015454.6 2219952 748311.2 8455658 8917264.4 1492329.5 2363717.2 9059707.2 937822.4 10311731.7 1618183 9884641.9 0 1858093.4 1783744.2 0 16217025.7 2015527.4 0 1050805.3 1313255.6 1951974.9 1191660.3 6276253.8 1663120.4 1511111.3 2019267.5 4449673.2 1182782 0 4858594.9 585484.1 1206417 1913778.2 6306032.6 1267737 1860276.5 1447715.8 0 0 0 0 0 0 1742323.7 3687974.4 7554609.2 1577090.8 2321630.1 2566555.5 1418064.6 6518421.1 4467321.2 2992052.9 3561330.7 2474410.8 7090568.9 2125069.8 2168044.8 1411166.6 2221096.8 1962102 1961793.8 3428615.9 1030628.7 0 0 8025320.5 2164879.6 4742532.1 2554166 11868411.7 2114241.1 1288004.4 1711910 1898018.6 6536214.8 2597471 5779495.8 2622509.4 0 2129414.6 5970796.7 1998249.9 3929505.8 1280476.7 3141631.7 1708437.7 0 0 21954915.6 0 0 0 1342385.2 1292107.6 0 2490740.7 9278659.1 1416810 795998.9 4095720.9 2462564.2 1886852.8 2729698.9 6088617.9 3128822.3 976937.8 2123271.2 2522161.6 1799423.5 9650514.3 1639768.1 3727429.7 0 0 3599467.3 672956.1 17116206 1182980.4 2391776.3 8917588.8 1539037.6 2183557.9 10078770.5 10218118.1 0 4591876.6 1113027.5 3695404.9 1059011.3 2175512.6 1635204.5 4031928 2459463 0 0 2608711.1 1100681.6 153.1639_25.5 C01875 2-Undecanone;Undecan-2-one;Methyl nonyl ketone;2-Hendecanone M+H-H2O Unique InChIKey=KYWIYKKSMDLRDC-UHFFFAOYSA-N 153.1639 25.5 4 153.5474_101.6 3618320.3 3192218 6682885.3 5002684.8 5138993.7 824586.7 1967307 600504.5 664805.7 1291281.6 3504755.2 1321999.8 771602.5 867662.3 1742298.4 828998.4 861878.5 826797.4 1655198.6 2472575 1128628.4 1024112.3 778452.6 767596.3 798575.4 1280692.2 3805624 953871.8 882669.7 941484.8 707820.6 1072933.8 745651.1 1333013.3 1168660.7 1135972.3 745016.2 1188358.7 1799897.9 867167.6 1342292.7 1416951.1 1034748.1 3109095.6 3390996.9 2685772.6 5106466.8 5515364.9 1512014.2 1142120.2 4330329.7 1520113.5 1691253.1 50898.7 1109123.8 1793819.3 1736812.6 778102.8 826980.5 3443745.9 2719205.5 398569.3 1239227.3 1600656.4 5481341.1 6059934.9 590007.2 2715202.2 1518111.6 4705377.6 884121.8 1050543.5 1355291.8 1852022.3 206542.1 1706770.2 2042884.7 2229347.7 1844628.6 3743045.6 3204330.2 2876590.9 5587882.5 3246874.4 2984209.1 1399052.1 1097409.8 843595.7 954367.7 356524.1 495393.6 484004.1 1252759.9 377813.2 1139716.9 1368644.1 909823 3046651.1 570570.6 3038063.2 488142.8 4715985.9 669442 982970.4 1346095.7 781741 822542.8 1280881.6 1604436.5 1070013.2 1088110.8 2183961.3 1157572.6 2342652.4 2150460 1089770 625829 1169950.9 785406.3 958021.4 686006.9 1983374.8 755366.5 2984434.4 2558147.1 658240.6 2897856.5 1236583.7 639194.8 2244225.7 596580 865274.5 2015333.8 3161924.5 879272.9 858141.6 3259401.1 0 1208060.6 4598829.3 1914781.5 1940035.8 1411180.5 1264714.7 3217104.4 2858214.8 5410690.3 5540493 8108891.1 2746199.3 158096.2 881771 306121.8 569512.2 3905447.1 1979545.8 365509.2 2368712.6 2774173.6 307390.4 583711.6 3517514.8 354483.7 1151160.5 791827.7 2239025.3 2248788.2 183930.1 1812804.4 1834202.9 1396253.8 2706997.4 1068341 6761470.8 1251991.5 681189 3116914.5 2203847.3 2354090.1 1515096.3 1839643.8 2784548.2 3946391.4 2196219.5 2261110 454760.5 830956.9 528017.3 4092121.6 2331595.1 2115608.4 2861052.4 265018.4 2468927.5 538876.4 2301207.9 538395 3293858.7 6844510.1 5674740.3 4736854.6 4198702.3 925000.2 426740.1 1849516.2 3166796.4 3113331 467904 771592.8 1303509.3 3231684.4 1964736.6 618686.7 2907050.7 2016389.1 2915600.7 2998139.5 4034022.1 0 204586.1 376573.6 3685669.5 5455144.1 1977195.2 2531981.7 3139454.6 1824965.4 1614886.6 836781.2 2292063.2 2933347.9 3042483 253990.8 1554056.5 0 394726 2765435.8 664133.2 504046.8 931436.4 2118113.6 219733.3 51530.5 564267.5 4758752 2960583.5 152976.4 153.5474_101.6 - - - - - 153.5474 101.6 4 153.9591_286.7 1422899 1546610.8 1948894.5 1932683.9 1553131.7 949200.9 1244899.1 1447212.7 1057293.9 910665.4 1209108.4 1392902.1 733986.6 1067073.7 1553555.9 964012.5 1498356.9 1356092.9 873002.8 1129567.5 785941.2 1095315.7 768011.2 722305.6 1056150.9 1317142 1374090.8 1333320.4 953684.2 1260515 1263169.7 1629448.8 1252326.8 1598419.2 1641657.2 1389792.7 1821856.1 1104084.6 1539087.1 855245.5 1227297 1622717.3 1369158.4 992520.9 1232348.4 1456113.7 1282607.5 1507369.6 1270431.6 1599685.7 0 0 0 0 1123477.3 810833.1 1498581.9 1741615 1496353.3 1365656.6 1357108.6 1206127.1 1849561.8 1236468.9 1898718.1 1349756.3 1649711.9 1855777.5 1393338.1 1031414.8 1701935.5 1143081.8 940911.8 1115001 0 590461.8 1312411 1586130.5 1388798.5 1381148.4 1240837.9 1268288.6 1425569.3 1094418.7 1521447.4 821724.6 1279109.6 1008850.3 874845.2 957119 925408.7 1525015.8 1479575.8 0 0 1271853.7 1266391.9 1074609.1 0 0 1272554.7 0 1220409.7 1006391.5 0 1121131.5 643693.8 1416184.1 1267965.7 0 1323611.2 1014281 1409998.2 1294175.9 1290745.3 1448089.2 1691521.4 1707013.4 1342732.4 1131801.3 1253674.1 1406981 808853 0 1327941 1881443.9 1442677.2 1494003.1 1396826 1000452.4 1149244.2 1320297.6 1438184.9 1037939.5 807162.7 977985.7 1433828.4 969835.4 1519740.2 1855987.2 1428369.6 2012048.1 1413165.4 1395169 1143484.7 1423002.8 1312121 673388.8 0 0 661339.5 961457.3 1373575 1297225.7 1291228.1 1137347.4 1610516.3 1480815.7 1399423.3 1572265.3 1537419.9 1473196.6 1474638.9 584617.7 1441935 1508437.8 1587810.4 1237719.1 1449957.5 1443157.2 1177890 1386125.5 995960.5 0 0 1414152.2 1300300.7 1607266.2 1585876.3 1041251.4 1229414.6 1811198.3 1389490.1 702221.9 1427840.8 1473155.3 1212208.1 1105647.4 614174.2 1142137.7 1130223.7 951581.2 1416510.7 1345177.3 1139143.6 1667347.1 1399305.6 930840.7 1262006.8 1213822.6 0 0 842295 0 1666337.4 1527148.4 973140.7 1350213.6 1513562.4 1316654.8 0 1109968.5 1497142.3 1066008.7 0 1633263.6 1881881.1 1304907.3 1128810.4 1202532.8 1154407.4 979611.2 0 0 0 1417233.9 653857.1 1764529.4 0 1167982.8 1448617.9 1273475.1 1102926.4 1218591.3 1193854.5 1439869 1320693.7 1370597.8 0 1130069.9 732755.5 1017200.4 0 0 1083872.5 0 1268474 153.9591_286.7 - - - - - 153.9591 286.7 4 153.9934_19.9 3362633.5 1205520.2 1434891.2 1383105.1 1427647.8 1404680.3 1426675.7 1430749.5 1375224.9 1344828.1 1350613.6 1379149.7 1338411.4 1318062.3 1351863.7 1346751.7 1329074.9 1301321.8 1327382 1269163.1 1276035.9 1228084.3 1210807.9 1244049.2 1138120.6 1157939.1 1057750.1 1200935.7 1219906 1192710.1 1177561.2 1183536 1219462.4 1186979.9 1280138.8 1223601.4 1212378.5 1315805.6 1213769.7 1214563.3 1252058.6 1193602.4 1152145.1 1163636.2 1151121.3 1196862.2 1236178.5 1056112.3 1111840.6 1142038.9 1132370.9 0 906330 1010976.1 2215761.6 1701457.7 1625244.7 1721181.9 1416221.8 1459425 1499413.4 1190391 1432356.7 1181060.8 1143169.6 942201.8 1236879.1 1307794.5 0 1448977.3 1449722.7 1279782.1 1313904.6 1263202 1065805.3 1104752 1148601.9 1246779.6 1348563.4 1442402.7 1398628.7 1201530.4 1331274.5 1129956.5 987380.2 1063594.5 1329008.3 1148934.7 855420.8 936143.7 1290420.7 1197168.5 1171647.2 970371.9 1221415.3 1347321.5 1064948.7 1029986.7 1009525.5 1164732.6 1284080.7 1199751.9 1326386.9 1564695.5 1413546.2 1644838 1555404.3 1312613.7 1286495 1396518.5 1216427.4 1272749.9 1320480.6 1205550.8 1101135.1 1053620.8 1256332.9 1298428.9 1224319.1 1307548.8 1195589.5 1173052.7 1233595.9 1017944.1 1112871.3 1159955.4 1710989.7 1180945.6 1182836.1 1111501.4 1065265.3 1133940.8 1088048.9 1290258.2 1100157.9 1062426.5 1120682 2883649.5 1171722.9 1028266.3 1136573.1 1209695.4 1199730 1164675.1 992392.7 950824.7 1037573.8 897355 0 995633.5 1214734.7 1508961.8 995316.9 906910.4 1717638.3 1093339.4 1083389 1504652.8 1426044.3 1363116.6 1078254.2 1304610.1 1046411.8 1122976.2 899223.7 1381603.9 984635.7 878109.6 1223905.5 1124750.5 1329343.9 1262048.2 1167486.5 941006 1022614.2 1217696.2 1818791.5 1272846.8 1272406.2 1626360.7 1293234 1132925.3 862376.4 1135487.1 1392321.4 1218658.5 1524911 1078195.5 0 1089748.7 1261329.3 1489392.1 1249022.2 1344680.1 1359645.9 1176936.9 1012871.6 1938448.4 1124135.8 1005568.8 813275.5 772064.9 1023160.1 1094412.1 1106606.7 1371747.2 1062815.1 1252903.3 1415702.7 1181248.7 1335471.4 1198733.5 1368046.5 1420526.4 1228444.7 1093299.3 1464020.3 1249849.4 1235306.9 1316018.5 1247130.4 1296961.2 1097860.1 624678.3 1189610.9 1019754.4 1364983.3 1547143.6 1236333.5 1468522.4 1029378.8 1332984.9 1162777.4 1326007.1 2603867.9 1189652.5 1222555.2 1007951 1379996.8 1125393.2 1221662.2 1262462.1 1621556 1358679.2 910522.7 966725.7 1418970.1 153.9934_19.9 C18767 236-TBA;236-Trichlorobenzoic acid M+2ACN+2H Multiple NA 153.9934 19.9 4 153.9934_295.8 6068167.5 11364581.4 13716156.9 10530357.2 11183613.7 19711708.1 15350898.9 11298925.7 23853473.8 22728062.4 16010453.6 10516954.6 21621747.4 14526581.7 19264295.9 13624983 13933261.5 15904373.5 21734755.3 22446369.2 13601570 16616519.9 9885153.3 11939796.6 19568338.5 10651886.7 10691958.1 13513610.6 18963218.3 13490551.4 9369059.7 13471242.5 14052664 14042085.2 30753985.5 14598001.1 16074215.4 11041389.9 22390848.3 17742196 13187843 13672188.9 17183799.5 17349046.9 13794090.5 13782440.6 9126123.5 13289165 12192796.3 10301731.3 0 0 22619626.8 0 15486157.2 14478438.3 14077059.1 11803519.7 13089998.3 22155236.8 11294775.8 13748094.5 0 16722432.9 18774381.1 22298154.4 9594808.4 29217177.4 0 13016446 20563306.8 15739741.3 10181629.3 22322947.5 0 8869330.9 11617707.2 13339836.6 15165560.5 12426374.2 14638620.9 17395573.9 11915420.6 10106668.8 11512599.9 20451418.1 14683063 14050194.4 10074385.6 10220002.3 16487784.6 13452520.7 22866164.7 11705814.8 9750856 14593307.3 20995137.7 8583891.5 11558938.5 0 11851945.1 14415592.3 13922202.9 26906686.6 21874188.4 13508235.6 16795162.5 11068063.1 15780080.4 10847586.8 19988085.8 15984113.9 24773502.9 11306524.6 5558740.9 12997568.6 15655794.9 13884097.5 14457624.9 14143878.1 13464911.3 9251836.1 12968038.7 8238620.2 9777150.2 11822369.2 20384936.4 11099711.1 9703366.1 13649651.5 13429978.9 12959792.3 13315917.6 17017538.6 13033527.3 11635780.2 15043148.6 19185636.6 25549861.6 13409537 11289149.3 14702568.4 15913108.2 14162809.8 14127588.5 23027376.9 24893981 16672755.7 0 0 7952417.9 15712811.2 24314851.7 14407592.4 23915716.7 15417964.2 23452882.5 14667513.2 27095510.7 19106870.6 9017337.8 10477594.7 16581624.5 14478308.8 9752688.5 6870159.7 17681171 13919000.5 13427556.2 6738232 10000173.8 15825646.2 19725026.4 18342652.4 14335038.9 11903987.8 13080510.9 19650587.9 13250817.8 13184105.2 13594319.1 12643171 13145383.9 13083020.5 13034133.6 12920629.6 18999250.3 21725594.1 0 20649623.8 13173601.4 10742859.6 13115643.1 14752151.1 15450345.8 16413527.6 13570419.8 18135825.6 8501296.9 16697644 10581800.8 8163929.3 10206913.5 20731534.6 13469852.1 5947212 10650133.1 14311702.5 14343097 13416113.4 9051451.9 13971003.6 31838560.6 15272067.2 12511071.6 18874997.1 18453064 15132770.9 14949043 14747227.4 11142573.4 16689996.6 18198869.4 6981911.5 12558835.3 15149854.7 14378039.9 15335006.5 15537118.1 12971052.2 20567459 14785256.8 15039946.3 23887152.1 26014015.3 11166634.3 14586712.5 10556287.6 14971626.5 11077975.9 14848090.5 18819909.8 15497667.5 14504117.1 16356616.2 10592173 15249185 153.9934_295.8 C18767 236-TBA;236-Trichlorobenzoic acid M+2ACN+2H Multiple NA 153.9934 295.8 4 153.9945_204.1 52746004.2 26499164.6 20918330.9 23044716.1 44563680.1 27630243.5 14275337.1 0 17271455.1 15695160.3 22385224.8 21370600.6 23867710.8 18029863.6 15467844.4 21867053 22079211.2 17121006.5 0 16042981.8 32081122.1 24749226.3 0 17180314 0 0 23879820.1 22362057.8 35511854.1 0 0 0 0 23482819.2 33703023 23183540.1 17608487.2 0 16421842.2 18963134.2 36615003.8 15720228.9 21007987.8 36886749.5 41148635.4 47035785 49896820.1 39152449.2 0 21702916.3 66429569 61506663.9 52199434.4 55512915.7 26267680.3 22817629.5 29786728.8 23043764.5 41417522.1 30124528.8 29332083.5 28849336.6 46158781.6 17167293 25325809.9 27228713.2 29741221 27531085 47429288.9 42546951.2 16877640.9 23909758.1 19860653.3 24729716.4 34855460.4 36022010.4 27348537.6 44455752.1 26717681.3 30003650.3 25566623.6 52348517.2 47466360.1 17397730.4 24000696.3 22074612.5 25326379.4 25157202.9 25336886.4 0 24407671.9 23925254.8 6117635.6 0 0 20906013.5 11672221.6 14789323.9 14797960.6 32276258.2 31933425.6 21658306.9 18649189.7 11667879.9 21764191 14885678.1 24746405.3 25063538.4 26545926.3 29294101.5 29769273.2 30731696.9 24243700.1 27287420.9 41082403.9 35702357.2 0 0 0 0 0 21279190 24489426.5 23577557.1 24457539.2 15011906.9 24768135.5 27354356.1 0 25508156.4 22583513.9 29905550.7 24903303 16438943.8 0 0 19945973.7 9826012.6 15540917 45778075 0 0 35300043.1 23286199.2 13705628.1 0 28780277.4 27620088.4 75616531 41311189.3 61283608.3 0 11836880.1 0 21309193.1 0 7350872.3 17703284.7 17592778.4 0 20569324.6 19375306 14663182.3 0 0 31079612.6 31302043.1 0 22820808.5 30145040.7 0 30968022.5 19864553.9 28802875.4 0 0 0 29572814.1 25479323.9 37927052.8 39080456.5 33997318.3 18127798.4 38348326.2 32402107 36406634 24634642.7 19062156.7 62559785.2 34401668.8 36275425.7 32709479.5 36323385.6 25851017.5 13823469 35959902.5 24356379.8 8795819.4 23173399.9 45638912.7 28220345.9 25497644.5 44152508.5 11350180.5 41988077.4 38050749 35331934.8 30110719.8 38944402.5 44558905.3 21435114.9 30380476.1 26870822.4 36135397.9 26783080 46455203.1 25189972 25851644.8 24289054.2 25050345.8 42284270 27282780.1 32430155.8 34718630.6 40042690.1 20584632 31784424.8 26373305.7 23814939.6 20778213.1 8831335.8 19330955.7 20693647.7 23391069.8 41451395.4 25902468 23633146.8 21556199.6 0 0 0 2560633.4 0 11191444.4 5132322.8 15909176.9 30439754.2 153.9945_204.1 C18767 236-TBA;236-Trichlorobenzoic acid M+2ACN+2H Unique NA 153.9945 204.1 4 154.005_113.8 70469911.6 197994355.6 225861478.7 225389354.8 132062841 123419105.8 119365592.1 128760028.7 127910318.3 123279934.5 116975081.9 120394491.8 121203206.2 116850692 113781025.3 115525220.8 118232363.7 122336880.7 114225096.1 120122357.1 118296634.8 107882700.1 106180371.6 107963325.2 114998510.1 238199929 225494061.7 116013378.4 114199713 107959986.1 123460891.3 111853608.8 126128233.8 126174991.7 117050807 125875243.4 127536248.9 126892458 126783811.9 83504906.8 94118850.9 94851732.9 98222761.1 107638612.3 90873020.6 112440085.5 122203744.9 113354119.8 194340362.9 189471742.6 267140626.8 265389361 295770488 289293850.3 112148782.4 114190581.1 115209412.4 117260842 114533163 113089562.2 114001138.4 111220851.2 116871121.9 118786689.5 115372243.9 119506426.8 118265293.1 121355968.4 120790573.2 127827316.4 121610169.5 119675917.9 116141336.6 118114575.6 157964503.9 231089305.3 114553098.1 116224368.1 108213556.2 114058483 114785516 114893954.4 115193904.8 120334846.9 118322561.8 117902823.7 117697644 114345656.6 120376010.9 115209435.2 115705772.1 118381415.3 111193878.5 114989105.4 117251381.8 114576532.3 113565877.6 176620156.8 168305672.4 213373687.6 230420795.2 195032219.5 191624415 116561275.8 99307862.6 99390194.4 102546382 112523626.5 109104772.9 115176665.2 112918334.3 118148477.3 113514561 114755741 111838576.6 120050482 121145795.2 117671343 118565182.5 121611644.1 111476211 123133085.6 112618637.6 189549303.7 121028148.5 104801351.6 108981343.6 117832014.1 118344711.4 119747246 108859468.2 112793797.6 125988734.2 122629765.3 115535136.4 115344201.6 110844771.1 110643862.8 116730272.6 116695263 118926079.6 118837259.5 118480931.8 117213472.3 123866517.6 115682231.7 203955256.5 219799999.3 352980926.5 224593636.6 268358928 130898309.3 111287673.9 108725210 107863723.2 100301311.7 112215422.6 114250609.3 120358099.9 108126972.2 123373813.6 116092763 111003028.5 112845498.8 119895061.4 120977388.2 119508830.7 114257004.3 119703401.1 111890977.6 121248759.5 124017046.9 118119515.6 285415759.1 131373657.9 121459129.6 121316210.6 118448657.6 110020702 122745324.4 113538007.2 132639355.1 127232216.6 119227240.9 103821933.3 123232724.7 131213080.9 103817832.9 120594964.7 107429950.3 124598944.6 106080024 110674793.1 106102449.8 116752027.1 128368141.1 201423070.7 147914305.9 268157727.7 264608381.2 204410121.6 208323633.3 119078107.9 100493348.4 111265326.7 112125248.7 107506529.1 101863455.1 101143737.7 90109853.8 112007808.4 96307200.7 108452870.5 109846988 115246133.3 113496057.6 127139381 111635602.7 108337990.3 131068603.8 114420841.8 111848397.6 271227565 270188427 114558843.9 121108788.4 116958248.5 124986090.3 122480219.4 118718628.5 116946015.7 115152967.3 122395927.5 114612864.3 113926430.2 124943591.7 127479600.3 140330840.5 119834589.4 120445738.3 120984504.8 116027500 124374278.8 170501628.6 163701279.2 185576013.3 122702277.2 154.005_113.8 - - - - - 154.005 113.8 4 154.0096_99.1 2373056.9 2425279.1 2256749.1 2141778.7 1403452.4 1270911 1203612.4 851476.2 1204657.5 1081728.8 1048948.9 1039854.6 878212.3 983033.4 1016508.3 988361.5 1124470.3 1314352.6 1080407 875041.7 1173753.6 1044681.9 1037634.9 1228842.9 926134.2 2316073.9 2482236.6 924174.4 2113214 1040016.9 1088933.3 1016761.3 1124844.9 958999.5 1155609.4 993804.4 1085572.4 1206259.4 979657.4 1011148.3 1027513.2 1412684.9 1194866 1267669.1 1059006.3 1405621.5 1152276 1213454.8 1986982.2 1697605.9 2052243.5 2581386.6 1149746.6 3493614.6 892670.8 1095006.9 1168300 1235902.8 1176979.8 1184757 1409264.6 1130808.3 1287084.8 1135726.9 1593731.6 1302876.5 1289267.7 1112397.4 1189455.4 1330147.7 992002 961507.8 1009832.6 1292896.4 2722635.7 2418669.3 1133589.8 1247675.3 1098670.7 1149755.3 1094769.9 1396614.6 1390320.8 1301091.3 1142274.7 1073467.9 1123802.4 1219773.1 1345629.1 1114058.3 1208665.2 987994.6 868514 1139667.4 1192292.2 1165750.8 1042727.9 1642082 1614988.1 1174709.7 1933209.3 1410326.6 1552196.5 1215299 925172.3 920513.9 852596.9 846491.2 1157849.9 1141670.1 1219803.8 1399658.2 1251745.4 1242532.6 1278528.2 1119470.2 998472.1 961026.9 1093320 1138691.6 1273933.8 1316545.5 1196012.2 1993399 1234647.7 1148786.4 1355096.7 1271415 1068846.7 1170376.5 978930.6 1203104.3 1166797.3 1476244.8 972082.8 1200139 1304822.4 0 1260243.9 1522941 1470082.9 1233302.6 1413176.9 1168534.2 1340285.9 1661390.8 1947748.8 2104133.9 3996215.4 2111137.5 1467408.3 761249.4 959225.2 693357.4 848131.3 1191847.3 1127844.1 1084489.3 744801.9 1134287.7 1144026 1209771.1 1008448.5 999267.9 1261650.5 1893401.3 1135279.4 1166384.2 2778747.1 1256909.7 1234013.6 1451315.9 1123849.7 2719017 1261775 974063.7 1232748.3 1215711 1280864.2 1787605 1465464.9 1313924.2 1116452 1344754.2 1154600.3 1301520.5 1349041.6 1010334.1 1739761.8 1360524.9 1351643.6 1128343.6 1040170.6 1230176.3 1209918.1 1584905.6 2212028.7 2171755.1 2169590.5 2557563.4 2243564 2265038 1426625.6 1592095.4 1429360.1 1568126.9 1390509.5 961987.8 1423989.5 749914.7 1105178.2 1368032.9 271082.9 1170093.5 1049535.7 1642847.2 1258669.4 1598928.5 1015887.2 1161702.1 1233514.8 1476747.3 2833494.2 1105969.7 1309682.8 1452452.5 1301371.4 1242235.3 912122.7 997299.3 1387458.1 922701.7 973131.8 1387136.3 0 1068214.9 1487269.2 1746532.6 1330182.8 1358326.3 914627.1 1207019.5 1146578.6 1520244.4 1426650.7 1546880.4 816409.4 154.0096_99.1 C00209;C02362;C05840 Oxalate;Oxalic acid;Ethanedioic acid;2-Oxosuccinamate;2-Oxosuccinamic acid;gamma-Aminooxaloacetate;Oxaloacetamide;Iminoaspartate;Iminoaspartic acid;Iminosuccinate M+ACN+Na;M+Na;M+Na Multiple InChIKey=MUBZPKHOEPUJKR-UHFFFAOYSA-N;NA;InChIKey=NMUOATVLLQEYHI-UHFFFAOYSA-N 154.0096 99.1 4;4;4 154.0132_119 11346130.1 9982824.4 8233240.9 8044400.2 5242158.6 3804553.1 4281090.2 5587941.2 4498255.5 4656290 4452547 5154589.5 4518735.1 4292065.9 4968730.2 3906650.6 3944743.3 4239828.9 4211406.1 4802200.8 4623730.3 3931283.9 3827420 4489263 3982346.9 7758586.6 8280029.2 4533952.7 3955055.1 3557533.1 4985913.6 3691156.8 4800939.2 5025234.7 4393944.2 5106825.7 4992738.3 4868884.9 4571083.3 3350717 4286498.5 3470907.4 3302104.9 4587796.3 4860654.6 4650072.2 4804057 4070052.7 6731732.5 7408334.2 10336365.8 7988379.9 5588695.5 12110660.1 4330511.6 3836204.2 4925552.8 4897103.4 4297966.6 4435450.5 4408196 4108469.2 3992859.2 4671289.4 3997385.7 4575920.3 3558699.2 4494467.6 3832031.9 4332019.2 4653854.1 4498996.6 4618576.5 4503120 9812965.7 7786965.6 4308193.8 4333480.4 4812666.8 4041606.9 4286647.9 4342795.4 4159382.2 4982888.3 4750980.2 4482639.1 4767703.7 4107743.7 4848828.4 4164909 4214451.7 4767319.2 5010524.3 4041256.4 4455658 4971002.3 4526280.7 8780906.3 8342042.4 10507795.1 11988776.8 9014538.3 10102536.5 3173192.7 3685131.8 5613556.6 4880161.4 4843592.2 3048373.9 3923917.5 3790654.2 4136424.3 4306457.9 4435418 4573467.9 4661072.5 4614255.1 5048374.4 4764252.1 4146443.2 3972087.5 4585676.6 4276595.3 9108597.9 4664750.2 4443944 4767737.3 4813317.5 4860734.9 5171984.2 4467986.1 4951920.5 5357055.7 4956262.1 4568645.2 4167742.9 4388478.4 6326834.8 4019615 4379167.8 4320868.8 4609198.1 5081457.6 4373140.1 4744658.7 4023089.7 8626068.4 7404960.7 6274252.2 8789598.7 3773705.4 5528061.4 4065608.6 4847001.4 4404135.8 3518042.1 4160465 5967532.2 5590142.4 3381044.5 3204399.3 3414368.2 3140190.1 5116073.1 2925968.2 3995560.9 3564351.1 5095599.2 4469387 3864853.7 5869620.6 5224892.2 5109722.5 9706957.6 6970787.8 5144160.8 4935811.9 5094785.8 5782485.2 4099709.9 5080406.5 6482515.2 5200209.7 4678891.9 5253567.8 5122207.7 4917799.3 4633614.1 5146081.6 4225452.7 5155461.6 5315471.9 5095078.5 5421695.8 3874202.7 4119612.7 9065810.4 6709383.3 12307569.8 10274358.8 9119927.7 7772420 4394287.6 2884387.3 5285404.9 4814765 3651828.1 3818695.9 4301491.3 3857131.5 4619601.5 3587587.7 3802531.9 4670985.7 4977106 4103502.6 4612887 4744681.1 4775844.8 4941867.9 4284153.4 4136612.7 10247127.3 11487957.1 4718352.9 4863064.2 3950175.6 4598473.3 4852118.8 4296043.2 4412263.6 4965504 4985169.5 4477915 7028751.9 4453254.7 5031371.9 5041280.1 4543694.7 4346976.6 4825725.6 3671102.9 5117950.5 7194029.6 6372027.1 7702885.4 5134521.5 154.0132_119 C13127 Bropirimine M+ACN+2H Multiple NA 154.0132 119 4 154.0132_292.6 1893788 2258069.6 2192799.8 1301735.9 1414425.9 2119649.6 1227520.8 1137490.6 1848220.3 1142261.1 1710870.1 1221215.1 1444697.3 1616186.7 1364110.9 1426224.4 1520807 1484566.1 1035191.6 1198477.2 1073117.1 933097.3 1410486.8 1288984.4 1412399.8 1222425.1 1258726.6 1328686.7 1120122.6 802000.1 977183 1163380.8 1058738.8 1092140.4 1396613.3 1851498.4 1515443.2 983631.3 1470225.6 1435578.3 933762.2 1460608.2 897590.1 1376091.6 853759 920882 1222689.3 1436034.3 1882829 1159509.4 1537300.1 1322735.8 1663298.5 1499299.4 1193112 1506765 1215657.2 1419749.8 897262.7 1773563.3 1691981.3 1461981.8 1647035.1 1055257.3 1784537.2 1860304.6 1619174.3 1353444.8 1517442.8 1620667.7 1883381.6 1535166.7 1382510.5 870619.6 1465630 2089169.4 701702.4 955413.8 1402644.7 580738.5 1426780.6 1183394.6 1364340.4 1652565.9 1321419.8 1884411.2 1249480.9 618171.8 1663224.5 1154431.4 1410786.9 1579949.5 1163467.4 1676176.9 1431755.3 1018985.5 1107311 1230405.6 1880236 892238.6 2114425.5 2012775.6 1685649.1 803315.8 1336201.9 1572195 848372.7 1727092.4 1569962.5 1316455 1318755.5 1726634.7 1078914.5 1624599 1153262.7 1645799.2 1356317.3 954769.1 973737.4 1312325.3 1194210.2 750401.5 1590652.1 1549445.6 1050940.1 1412740.2 1630565.1 1574164.7 1170926.7 1073418.3 877270.2 1384880.7 1222681.1 1853997 1093155 2077824 1181263.5 1242485.8 1398179.1 1719336 1385358.6 776976.3 1455229.5 1009943.9 1444296.4 950093.5 1861293.1 1217208 1492159.4 1866706.7 973088.6 1064229.1 987970.7 1887632.6 1802062.6 1545018.9 1059526 1786304.4 1857535.4 1228147.7 1369418.4 1541006.4 1326275.8 1246807 1481299.2 968130.3 1235419.5 1854855.3 1208420.9 1515884.4 1417705.9 1925184.5 1560778.2 898440.9 804071.8 1349748.5 1500294.1 1523325.2 2134109.8 968840.3 1242031.3 1480883.2 1195329.5 978013.1 1580986.8 1158223.5 1239512.3 1526835.5 1164508.8 1462988 784320.1 1678354.5 1455084.4 1710662.5 1005492.7 1479647.3 710101.9 1549370.6 987720.9 1947605.1 1500021.8 1705830.8 977326.4 1106237.9 1382047.1 913280.2 1346726 825655 1414107 653705.1 1296195.2 1626951.3 2124916.5 1661847.2 1575286.5 1854836.5 1016668.7 1455048.8 1908687.7 2177232.4 1222826.5 1439123.5 1384039.9 1459426.9 1288802.6 1359802.1 1057037 1048705 967479.9 1603051.6 1534036.2 842739.8 1423507.5 1361852.7 1065162.7 1622187 1575740.5 1604929.5 1580619.4 1500579.4 1310734.4 1204444.6 826067.4 1082477.7 997544.7 1527620.6 1551217.1 154.0132_292.6 C13127 Bropirimine M+ACN+2H Multiple NA 154.0132 292.6 4 154.0176_117.1 0 2673951.1 2686905.3 2675998.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3696653.5 3465831.9 0 0 5664727.8 0 0 0 0 0 0 2646768.5 0 1261753.1 0 0 0 0 0 0 0 1811878.1 1430076.2 2964218.5 3105898.7 5227013.2 5450236.6 4846996.2 5033143 0 0 0 0 0 0 1013753.9 2220878.6 0 0 2422985.3 4107803.9 3539497.6 0 0 0 0 0 0 0 5534559.2 5031758.1 0 2805087.5 1342819.4 0 2640296.3 1331880.8 4660240.9 2986305.1 0 1714975.7 0 1589915.6 0 0 0 1958220 0 0 0 0 1210547.6 3718794.9 3900383.1 4833148.7 5723354.6 4788976.7 4271451.3 2632902.7 0 2992107.5 1734961.3 1299244.2 0 2351043.4 0 3224789.9 0 2421172.2 1587263.2 2799792.3 1805558.7 0 0 3278908.2 976589.5 0 0 4516495.9 0 2698359.6 1970317.3 0 0 1378262.4 1758267.1 2312245.2 2585068.8 2951446.2 1464209.2 1423351.9 541721.3 1530717.4 1376284 2844088.2 1992947.3 2465143.3 1993060 0 2486851.5 2410761 7611797.3 6619079 5731544 4140429.1 2628705.2 2525594.2 8686028.8 2047159 0 3844896.3 1362978.6 1616116.5 1545554.1 1210286.8 1315007 2240092.6 3668760.8 2073689.8 2901153.9 1546080.9 1056212.9 1893341.3 1746802.6 1036422.1 0 1803315.7 0 4565821 3514325.8 1963138.3 1156897.5 1714836.4 2666057.5 0 1912430.3 385135.1 0 1770269.9 1800446.3 4259068.7 4688034.2 1088871.3 1368112.7 3220141.7 2603542.5 2996428.1 2116321.3 2400098.8 4031364.7 3302899.3 5361395.2 3928280 5751471.7 5001996 4008328.6 3836363.3 0 0 2391812.5 2246860.4 1731602.2 603431.5 0 904959.1 0 346919.1 0 1204731.4 2442685.5 4914649 0 1705108.2 1105791.6 3371781.5 4030374.9 4944189.1 5120090.1 4944127.9 0 5204105.2 2480635.6 3822685.4 0 3350596.5 1485892.3 3229874.9 1627087.2 0 1590736.2 0 0 856990 1115713.9 128280.3 1809033.4 640320.3 3225176.2 3479518 3431581.7 4414481.3 4778541.6 154.0176_117.1 C00606 3-Sulfino-L-alanine;L-Cysteinesulfinic acid;3-Sulphino-L-alanine;3-Sulfinoalanine M+H Unique InChIKey=WVMUCBHSEHBMKA-REOHCLBHSA-N 154.0176 117.1 1 154.0202_43.7 5820941.3 5591743.7 2349321.3 2781373.6 6754641.8 10544633.9 4864387.5 2645308.5 10273619.9 7275050.5 3651379.4 6101217 5771363 10321304.4 5813717.7 3203387.8 8293609.6 7963983.4 9372591.7 5792103.6 8416898.1 11750243.5 5952343.4 5524893.4 10058981.4 3078324.4 3797603 11826385.3 13484847.5 7344037.6 7789204.4 6957733 6307530 6700743.5 30201038.9 5252492.7 6114140.1 8233173.1 6436689.3 5592399.2 6307175.7 8957122.9 8792021.1 5051589.8 5736324.5 10751100.1 2442642.5 6093928.7 2479629.3 1457735.4 2639722.6 9973774.2 7055135.6 9579174.7 8993081 6779943.8 5861042.8 7362695.6 8542890.1 8647910.1 9231419.6 7768264.3 9776113 3659120.4 8873670.2 12175470.6 9773376 5387527.7 8270884.2 9056103.3 5824385.3 6654661.5 7674794.6 2380920.6 4748711.9 4826871.6 5722204.2 9605627.8 8114645 4728325 4861515 5077142.5 28246158.4 2543931.9 5578352.3 4968717.5 3107930.4 4779795.4 9687191.5 8498957 10582645.7 4453620.5 2835721.3 5201563.6 3510903.9 7949609.1 3578658.6 1936300.5 2864941.2 2845465.4 5594357.3 4420153.4 5107456 9639786.2 7176988.7 5227353.8 8591619.7 6169192.1 6904570 9954154.2 10699735.6 6331279.1 8178177.3 6729046.8 6977912.7 6912662.5 7638477.7 5964142.4 7351378.4 5438070.5 6707888.1 7111484.4 7273504.3 4450089 7057979.5 4286891.6 37690546.1 5984248.5 4832218.5 6758079.2 5631745.2 5834016.7 8942539.9 7278584.9 6159884 4015839.7 6814459.7 0 5604787.8 5499093.6 8176082 7276853.8 5201369 5791325.5 7354672.9 5596432.6 7328135.9 7777114.7 8319591.2 6840844.8 20836121.5 1320469.6 8261742.7 5694325.3 18995320 7637409.8 4849562.2 5576359.3 5491462.2 8618679.5 14874391.4 8573135.5 5421150.6 5102825.9 8934620.7 25990954.5 6431782.8 7481669.2 4452321.4 4962801.3 5997102.6 8907842.7 9264124.8 7342124.3 1366586.1 2971128.3 4591237.1 3696916.1 7744760.5 7770472.4 3822394.1 5996729.5 4991144.9 4459698.8 6571007 6000780 7825666.2 4824145.6 7722934.8 6046865.1 4740750.8 5638216.2 3770521.6 6317834.7 9886959.8 8713976.4 8664982.1 9282426.3 1792689.5 2831106.1 1602368.2 7058971 7539329.1 17574884.6 7164992.1 6673881.8 15104193.2 8256061.2 8158015.3 4710246 1675365.5 4837838.6 20649173.2 6228653.1 6507220.6 8544253.1 10264514.3 11208928.6 5046392.5 5124482.8 4504098 11548195.7 7359403.6 1919695.2 9368848.5 9483335.1 8263264.9 5241659.4 5902026.8 5264172.7 12053699 4522654.5 4091411.3 6942646 0 5364495.6 8218274.9 8456119.4 5618600.1 12140934.5 2162527.8 11967388.1 7081906.2 409649.7 1484868.5 635188.6 3049039 154.0202_43.7 C02355;C13623 23-Cyclic UMP;Monobromobisphenol A;3-Monobromobisphenol A M+2H;M+2H Multiple InChIKey=HWDMHJDYMFRXOX-XVFCMESISA-N;NA 154.0202 43.7 4;4 154.0334_84 1427546.6 299280.9 67049.6 0 0 0 0 0 1720449.2 335834.7 895382.6 0 335609.7 0 0 0 0 0 2467840 534619.2 2307070.3 3359266.5 3289890 53761.5 2988790.7 199284.4 424054.8 354803.4 634877.5 1336611.8 929407.4 0 255721.4 2291477.5 0 319520.8 0 428300.6 260462.1 664737.6 845340.4 0 736359.7 637075.8 0 268594.5 228296.1 0 0 2538840.5 0 0 715263 556555.5 603539.1 479076.3 141412 1178123 313648.2 866444.8 0 876356.5 638965.1 647153.5 1158950.1 1071564.2 775789 667241.5 409815.1 1046548.9 583526.2 1923620.2 833138.9 5480070 0 511299.4 728571.9 1507691.8 698078.1 455505.3 1108220.5 1508418.6 944576.6 0 720316.7 774722.4 635506.2 410042.6 1089553.2 307578.4 996841.1 729599.9 473900.4 4484954 0 158568.2 3059768 255486.4 210729.7 0 362909 383600.7 417755 974284 572025.8 512140.6 5043162.3 978765.4 0 552392.9 816546.2 679388.9 683268.7 870764.2 3140552.6 699077.8 895860.3 764081.5 1109764.3 605838 0 2673738.4 321818.4 268078.6 466773.8 275866.6 1795068.3 654723.6 0 72345.7 153161 1765256.7 916051 373215.2 3542589.3 2106502.7 184354.5 0 543840.7 3511459.1 0 845102.8 0 512004.8 0 350229.4 769319.1 976916.3 604297.6 0 714078 250232.7 1500091.3 511712.5 0 0 415376 1401964.2 336951.7 850266.6 617602.6 594854.2 451202.3 867580.7 652158.5 736135 0 839998.8 1247843.8 562080.7 1097263.5 466340.5 1653052.9 688768.1 0 1401857.1 616180.3 1074108.7 1311952.7 842921 1387212.7 417937.8 823822.5 1792536.4 0 655929.5 1590605.3 481091.8 1603760.4 413930.6 2072754.1 415640.6 0 7379695.9 1791195 483912.2 499292.1 689020.6 451382.4 1267956.8 489268.2 300455.8 0 0 649324.7 4896529.1 3445244.8 581905.3 886652.4 316518.2 517194.1 595602.5 433962.6 0 934043.1 775803.8 0 801517 820477.5 618440.6 672421.8 666881.7 597233.2 518500 486239.6 0 867427.8 813798.5 2208491.5 616033.4 909433.7 512331.4 637708.8 1999421.6 0 549197.7 110626.6 1321102.7 414113.9 267782.5 1656498 4072174.5 460734.3 338393.7 438350.8 0 392362.2 154.0334_84 C16283 Thiobenzamide S-oxide M+H Unique NA 154.0334 84 3 154.0362_98.2 2081947.2 9714397.6 7411954.8 6874901.2 2490798.1 1719288.8 2028672.8 1246159.4 2009360.4 1453582.3 1673261.8 1639288.5 1219367.6 1168271 2033832.9 1303953 2068448.7 2210511 1891189.5 1733201.8 2004813.3 1455159.6 1336592.9 2196508.1 1483791.9 9070797.1 8664626 771156.6 2531509.8 1434604.1 1812785.9 1342778.7 2329241.3 1922083.2 2906935.6 1794556.6 2057065.3 1859356.4 2567945.7 1468158.9 2051097.3 2145908.4 2288000.8 1768079.7 3521278.8 3123277.4 2933032 1905616 5241540.7 4657155.2 12415723.3 12147604.3 10623585 10501596.4 1699520.1 1794354.3 2277804.8 2357674.4 1793355.1 1679514.5 2184003.8 1827720 2183659.7 1888282.2 2761755 2225622.9 1914568 1698117.3 2039459.6 2435228.4 1497601.7 1539032.6 1896917.9 2051017.6 8726800.2 9024008.3 1841593.9 2597845.5 1954102.2 1988540.3 1886557.3 2631740.9 2843555 2291469.8 1755645.3 1940633 1817055.9 1766081.5 1898301.9 1673452 1880428.4 1626568.7 1254810.8 1592928 2087591.4 2076335.2 1684735.5 5168866.1 4902559.9 8552983.8 10892869 6936989.2 6142815.1 1796489.2 1739257.7 1616109.7 1919319.1 1618824 1873402.9 2247814.9 2383704.6 2584275.4 2309992.9 2143140.7 2498715.5 1879921.1 1890891.8 1451867.4 1686350 1608496.3 1848518.5 2127446.6 1979225.6 5597765.1 2296231.8 1769023.2 2630227.9 1851777.9 1714075.1 2040355.5 1337558.2 1753725.2 1839547.3 2251308.1 1141838.1 1618745.6 1782754.7 3101153.2 1586380.5 2268528.7 2208387.9 1795928.2 2115648.1 1622123 2341058.5 2912338.4 9758218.3 8712332.5 13712112.9 7449996.1 8780467 859244.9 1096492.4 1005452.1 1886699.1 976218.5 1105586.1 1987517.9 1218022.2 1585291.4 1693559.7 2284555.6 1200150.7 1467208.3 1418616.4 3408914.6 1239051.3 1856249.7 2719667.4 2107848.3 1917153.8 2841942.3 1963575.1 12509075.1 1916983.3 1833860.3 2637163.5 2472058.6 2496011.5 2975773.3 2994480.4 2688469.6 1870898.1 2415587.3 1980054.6 2138057.3 2406388.1 1910356.6 3513295.5 1987809.5 2514148.8 2113733.3 2291128.3 2391946.1 1937924.7 2349143.5 7870996.7 3711927.9 11059126.7 12223129.4 7431681.2 6775824.7 2325000.2 1760732.5 2509174.1 2858451.8 1957650.2 2091330.6 2246683.1 1477602.4 2418119.4 2228681.7 439689.7 2362842.7 2123369 2588212.6 2203382.6 2639377.5 1519763.1 1983140.4 2084790 2195735.8 11179922.6 10354619.2 2552468.3 2476525.3 2199865.3 2073346 1597829.8 1913364.6 2072851.1 1153275.2 1594115.4 1790933.6 1847384.2 1122017 2083420 2800853.4 1595655.2 1388322 1240839 1280881.7 1844613.4 3624236.9 3205514.9 5393694.9 1574324.3 154.0362_98.2 C07342;C11112;C11335;C19127 Quinethazone;Isoprothiolane sulfoxide;Propanedioic acid 13-dithiolan-2-ylidene- bis(1-methylethyl) ester 5-oxide;NNN-Trimethylmethanaminium chloride;Tetramethylammonium chloride;Proxan M+H+NH4;M+2H;M+2Na-H;M+NH4 Multiple InChIKey=AGMMTXLNIQSRCG-UHFFFAOYSA-N;NA;NA;NA 154.0362 98.2 4;4;4;4 154.0435_82.3 0 6197447.9 0 0 0 0 0 0 4329884.6 0 0 0 7072411.1 0 0 0 0 0 0 4948660.7 724604 649217.5 0 2474881.6 594950.4 0 0 0 1331600.2 1967519.4 501531.8 723173.7 7683582.2 670889.2 1342466.1 3331570 4266825.3 1418690.9 778271.5 690783 713842.4 1473553.5 1154433.2 1301039.2 762899.7 1891636.4 1391209 1273304.5 2444336.2 0 0 7038180.6 2302957.1 0 660181.1 934507 7005724.8 4252427.8 1124635.6 541169.9 1602592.8 3392889.2 1234361.3 783661.2 1543100.4 897083.7 2034918.4 559956.7 2404138 1493628.6 722859.1 0 1526031 3611803.8 0 0 1964382 2795166.1 1449061.8 2422862.5 960196.2 1659953.2 2325538.8 1005140.3 2103354.1 2937195.3 1589926.8 1730319 1094235.6 0 1658134.7 431072.5 254880.7 3564722.8 2014649.6 2162404.5 607189.4 11208134.6 0 0 12696109.7 0 0 1392896 1838395.3 955445.5 1723036.1 2109946.6 2337363 1750017.6 3346325.6 1240284.2 3605511.5 1240749.7 2313560.7 3953389.8 1405374.2 1300780.2 3259492.1 2509222.6 755398.2 1364375.4 2813282.6 0 2804942.4 1579980.6 2630575.3 2240855.4 2254235.1 702275 1093425.4 905141.4 2082762.3 1762146.1 1719695.3 941564.4 1067305.7 0 1997178.6 3518383.9 624700.5 5531139.9 2073425.1 796063.4 792359.9 3131332.7 5530319.6 3166130.4 7088162.2 9684109.9 0 0 566260.8 569538.5 2175116.5 646509.8 833838.5 746088.1 640560.8 2839903.8 2269107.4 1045967.9 1074250.2 1735901.2 1119940.6 1968812 1757995.1 1742407.1 544899.2 1190016.5 2032356.4 1190660.2 2824841.6 0 0 939581 1508275.4 2607630.9 1698026 3125703.1 1116269.6 677570.2 1382797.3 1802716.5 11238318.5 1631745.1 2292344.8 1084277.4 4376757.2 3136475.2 2119277 1511257.9 1471763.2 1216215.5 2731273.4 3610761.9 3262590.8 3256966 3773835.5 9501199.6 0 0 696098.9 480116.4 2241068.8 719516.5 1198265.6 71802.3 2193648.7 1180809.6 2000813.3 2697140.1 615435.6 2722005.1 1360196 2064773.5 2397975.2 4461996.6 4060738.3 2768963.5 522736.8 2874750 0 0 1691753.4 1538621.8 95575.4 827431.7 2194277.9 1652550 5088111.2 7009024.9 4090709 2712117.1 3986950.1 2428550.2 790869.2 1358133.5 1999968.7 1358477.1 1623145.4 3296046.2 116990.8 0 0 0 823172 154.0435_82.3 C05906;C12127;C12136 Leucocyanidin;2-(34-Dihydroxyphenyl)-34-dihydro-2H-1-benzopyran-3457-tetrol;334457-Flavanhexol;34-Cyanidiol;Leucoanthocyanidol;Leucocianidol;Leucocyanidol;Leukocyanidine;Procyanidol;Resivit;23-trans-34-cis-Leucocyanidin;()-Gallocatechin;Gallocatechol;(-)-Epigallocatechin;Epigallocatechol M+2H;M+2H;M+2H Multiple NA;InChIKey=XMOCLSLCDHWDHP-SWLSCSKDSA-N;InChIKey=XMOCLSLCDHWDHP-IUODEOHRSA-N 154.0435 82.3 4;4;4 154.049_96.1 67737381.3 16306516.4 19470633.5 20277781.4 63480666.4 33811759.3 24153786.6 31592170.3 32324781.2 44102941.8 33963941.3 29161755.4 55961085.1 47594730.6 31328790.3 33325243.7 39869481.9 42841603.8 30935520.4 24454031.8 28530799.4 43574268 42654987.3 43753575 44887523.8 17365239.9 23638487.1 30735842.7 49273387.8 41645454 39542419.8 38573436.2 34173335.3 45233000.4 24510066.8 29872727.7 45213912.4 27568050.7 34134952.2 46395406.6 26575860.4 33859782.3 36147900.2 77696547.3 75246149.7 63458645.5 79980195.4 79244898.5 26910033.7 34499873.6 24590920.8 20464592.5 12406962.8 1136270.7 50779941.3 47296125.7 51945707.5 36928200.1 49250993.5 45966273.7 42621614.3 43019424.3 54770664.7 50963222.6 46225561.1 60589096.7 43420497.8 35751966.9 57162949.3 58612440.6 30299311.9 49829885.7 49520898.4 47635488.3 282932 16642068.1 51094111.2 53823511.9 54059985 55246494.7 51193229.7 54290852.8 65236608 48929537.8 46346699.9 42549008.2 46800232.8 34640480.9 43276906.2 38682725.7 43056374.8 46903800 45011654.4 32400739.2 46993886.4 47382993.7 37825097.5 755256.6 39908146.2 2313191.2 9781075.8 10746321.9 18205317 25089610.9 52049669.7 45149149.6 53960833.8 52661753.4 49003223.7 51525011.5 46930639.7 47452754.9 44353223.2 52256523.4 47884479.9 52781368.2 42682134.8 40862233.4 43284716.5 39430180.5 43754449 45784258.3 38551946 8773884.4 44413960.7 46737473.8 41541875 45322516.8 41634883.8 41062202.9 34661300.1 43920663.7 52178988.9 46798513.7 45459578.5 41192442.7 38225468 7725932.2 28106655.3 83082248.4 54897364.1 42726703.2 60008465.6 56968999.2 54605196.5 51895359.1 9418350.8 9650019.7 6372190.8 15109178.6 23878799.6 5946316.5 25897397.2 27333927.4 33869463.3 10359288.3 46212530.5 44942167.4 69930511.5 43910508.9 45752080.9 47613363.8 50895936.6 47013911.3 39336834.9 53515373.1 54464655 37260060.4 26226938.1 46571617.5 54700831.5 45410472.6 44336526.5 0 23997067.3 52995912.9 66095940.1 45813858 30870684.5 60364418.8 53773042.4 50399500.6 40846657.1 58572260.9 48025485.5 33337175.3 39484032 48560158.7 50159840.7 33971551 47722015.4 42550758.5 60870422 34511306.4 32450752.1 37171654.6 21381214 37132372.8 15310838.5 6827216.4 4367743.5 21300534 41081670.8 26239296.3 49855941.6 52533518.4 43211682.9 29575114 41065328.3 57072358.1 46544337.2 43857077.4 28118697.8 50197005.9 42235395.3 46283354.6 51972827.4 52139955.9 56648297.5 50698483.8 51045232.4 37398775.2 8208792.6 2584062.5 58999898.2 41200664 47167470 42396589.6 55319289 58110349.1 49393822.8 49627137.9 41697562.4 45760767.9 1996167.8 49595799 50507914.6 43922757.6 42188866.9 51007521.3 44164705.6 35274029.5 49512071.7 16695540 14504198.1 38138340.6 52503373.1 154.049_96.1 C00632;C01270;C02518;C06669;C07555;C11343;C12107;C12115;C16235;C19270 3-Hydroxyanthranilate;3-Hydroxyanthranilic acid;3-Hydroxy-2-methylpyridine-5-carboxylate;4-Aminosalicylate;4-Aminosalicylic acid;(5R)-Carbapen-2-em-3-carboxylate;1-Carbapen-2-em-3-carboxylic acid;(5R)-Carbapenem-3-carboxylic acid;(5R)-Carbapenem-3-carboxylate;(5R)-7-Oxo-1-azabicyclo320hept-2-ene-2-carboxylate;4-Nitroanisole;p-Nitroanisole;Salicylhydroxamic acid;3-Amino-5-hydroxybenzoate;AHBA;3-Amino-5-hydroxybenzoic acid;3-Ahba;3-Amino-4-hydroxybenzoate;3-Amino-4-hydroxybenzoic acid;34-AHBA;o-Hydroxylaminobenzoate;2-Hydroxylaminobenzoic acid;2-Nitroanisole;o-Nitroanisole M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=WJXSWCUQABXPFS-UHFFFAOYSA-N;NA;InChIKey=WUBBRNOQWQTFEX-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA 154.049 96.1 3;3;3;3;3;3;3;3;3;3 154.0491_291.5 5993872.9 3076328.6 2802983.9 2779710.9 2887798.2 2225266.5 2098652.9 2262505.2 2310326 2168624.5 2270663.4 2521099.3 2243515.5 2517873.5 2331713 2392532.8 1984631.1 2624906.7 2567386 2616544.1 2341543.3 2354811.4 2435696.5 2209213.6 2481563.1 2590020.1 2627940.7 3068092.2 2388467.7 2746680.3 1577007.2 2664253.2 2554324.4 3005801 2186033.8 2950541.7 2520238.8 2482758.7 1978384.5 2311016.8 2827791.9 2443182.6 2354441 3282269.3 3560185.2 3584267.4 4007977.5 3838131.4 2881340.4 2909305.4 4015560.3 3976719.2 2604295.2 2231755.5 2175981.8 2395020.9 1205472.7 3241875 1694156.6 2763955.8 3301340.7 2987489.7 3220724.8 3013868.3 2741980.9 2939639.4 1977235.3 3251205.4 2859837.7 3582111 2059554.9 2398358 3247159.6 2806346.9 2815230.8 2734057 3288239.2 3682336.8 2129613.1 2783124.2 3653912.7 3319913.3 4742352.7 2199769.3 3318344.6 2713782.2 2686729.7 1991344.6 2821009.6 2708040.2 2792485.5 3131326.9 2612314.7 2217412.8 2530955.7 2938106.4 2999517.1 1866300.5 2475463.6 2541261.1 2842276.4 2699845.2 2464692.1 2432100.5 2842444.6 2806629.4 2591192.4 2468670.2 2685934.1 2766643.3 2591698.6 2559192.3 2889569.7 3071356.4 2856768.7 2454345.7 2655999 2607405.6 2532271.9 2716411.9 2352024 2621413.3 2796685 2738742.4 2649475.1 2468220.7 3059318 2691152.9 2405949.8 2746638.3 2451862.2 2719655.3 2829787 2973683.5 2923508.3 2533461.6 2377998.3 7175866.5 2203268.2 4143621.3 3124171.1 2627808 3284749.9 3202054.1 3182199.7 3163124.9 3054920.5 3186208.7 2710075.2 2618082.1 3701829.7 1951556.4 1820182.6 3374670.4 2727851.4 1107189.5 3035311.3 2184030.3 4050857.6 3072636.7 2412068.7 3011935.1 2856198.7 2340212.5 2053478.7 3215153.5 3189751.3 3208985.2 2525339 2317902 3407079.7 2862033 2631769.8 2497002.6 739178.5 2684356.9 3225203 2931622.4 2757941.1 2538531.1 3359888.7 2767507.9 2837259.7 2861481.3 2822107.7 2488374.6 3320656.2 2257051.2 3277518.3 3594035.8 3426276.7 2716687.3 2422223.2 3229858.4 1461881.1 1909345.8 3973603.5 3019725.4 2541476.1 3331790.9 2659168.4 2259761.8 3084059.6 2388683.8 2381994.5 2727626.4 3146006.3 3211003.1 3521060.7 3923334.5 3139931.7 2576512.1 2091238.5 2200648.6 3649690.9 3061312.1 2622091.1 3041092.5 3704437.8 2360316.6 3079307 3209749.2 3082186.7 1654105.9 3380577.3 2320152.8 2373651.5 3192581.6 2447664.9 1318117.3 3325392.4 2686327.8 2649607 2084059.7 4764957.8 3274343.8 1922793.3 2501407 2137151.5 2391988.6 2162985 2691645.1 2835165.1 1927994.6 2020563 2547753.8 3122153.7 154.0491_291.5 C00632;C01270;C02518;C06669;C07555;C11343;C12107;C12115;C16235;C19270 3-Hydroxyanthranilate;3-Hydroxyanthranilic acid;3-Hydroxy-2-methylpyridine-5-carboxylate;4-Aminosalicylate;4-Aminosalicylic acid;(5R)-Carbapen-2-em-3-carboxylate;1-Carbapen-2-em-3-carboxylic acid;(5R)-Carbapenem-3-carboxylic acid;(5R)-Carbapenem-3-carboxylate;(5R)-7-Oxo-1-azabicyclo320hept-2-ene-2-carboxylate;4-Nitroanisole;p-Nitroanisole;Salicylhydroxamic acid;3-Amino-5-hydroxybenzoate;AHBA;3-Amino-5-hydroxybenzoic acid;3-Ahba;3-Amino-4-hydroxybenzoate;3-Amino-4-hydroxybenzoic acid;34-AHBA;o-Hydroxylaminobenzoate;2-Hydroxylaminobenzoic acid;2-Nitroanisole;o-Nitroanisole M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=WJXSWCUQABXPFS-UHFFFAOYSA-N;NA;InChIKey=WUBBRNOQWQTFEX-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA 154.0491 291.5 3;3;3;3;3;3;3;3;3;3 154.0566_57.4 11010718.6 5586321.4 6913679 7339014.3 7954332.5 5520591.3 5867484.8 5202213 0 4946418.5 6319131.5 5060227.1 5817582.7 5562231.2 4547002.3 0 4183067.7 5839392.2 5332841 5577177.6 5920305.6 5203422.8 4748683.9 5077441.5 4708682.5 6394992.1 5084735.4 0 4662747.3 5022072.2 4311862.7 4174629.8 0 4193230.1 2873189.6 4842501.1 3750256.2 3506115.2 3802038.3 5521918.7 5179085 4328429.7 6210643.9 10093019.1 9829899.6 8136261.9 10264316.9 11467849 7428946.7 6506090.6 11081717.7 10155667 6744098 4160119.2 8225312.7 5291271.5 4664794.9 6312256.9 0 0 5113479.6 0 0 5478264.4 3335300.8 8085448.8 5203656.7 0 3270005.7 0 6215950.9 5884212 4215331.8 5812708.7 1885030.1 3933341.3 7866839.1 3461700.6 4263722.9 0 6199849.6 2734891.8 4782198.1 9340234.7 7585775.3 0 0 6509668.3 6550998.5 6626245.2 5381896 8278184.8 8457919 5303429.9 6737378 3995347.3 6218388.7 4073596.6 4092673.2 0 5270899.5 6467627.7 4141266.1 5734365.3 7288446.3 6139963 5635430.1 6435368.6 0 5638875.1 0 0 3738396.1 3948599.3 0 3851122.9 4463419.4 5721834.6 2793575.1 4791683.5 6234449 6842536.9 0 3229991.6 0 4476916.8 0 7823448.4 0 4656410.2 5241846.5 3508906.7 3265277.8 6854693.9 9454486.5 2941411.4 3975464.3 0 6443881.8 9601423.2 0 3892486.1 6479637.8 0 3418104.7 0 3404181.9 3404715.1 0 0 4853722.7 1942425.2 9318706.6 5090057.6 3513250.8 4536570 7372776.2 5435533.2 4195407.7 4268625.3 4446111.7 0 0 0 3275287.2 4496493.9 10163315.9 0 3677011.6 0 6749067.9 6673613.5 4302414.7 5250095.6 4085084.7 7580703.6 7554032.9 4109826.6 3246492.3 0 4964366.2 0 3650139.5 0 0 2506671.8 0 6476894.1 4782580.7 4470353 7296058.6 7026230.7 6893768.8 4760954.3 6890307 5587179.8 9659769.5 0 4338156.2 0 9152647 6782125.3 0 0 0 6690929.2 6853152.7 0 0 10950271.6 9413040.5 0 5403753.7 3411204.9 7161596.1 0 3728402.4 5248132 4677650.9 5402888.5 0 3322955.3 3966057.8 4880303.5 6627936.1 5293990.7 0 4307478.5 4200354.2 2749042.7 4576490 4534729.9 5088815.2 0 0 5525188.7 4969628.2 3736861.2 3812313.2 4515732.4 3861977.9 3354980 0 4606187.6 4139179 0 4692459 154.0566_57.4 C02980;C10681;C12250;C16625;C18688;C19689 Hydroxyanthraquinone;1-Hydroxyanthraquinone;Furofoline I;Anhydrolycorinone;Isoniazid alpha-ketoglutaric acid;Mevinphos;Glutathione amide;L-gamma-Glutamyl-L-cysteinylglycinamide M+2ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+2ACN+2H;M+2H Multiple NA;InChIKey=ZFFUGPKCSIVPEI-UHFFFAOYSA-N;NA;InChIKey=CCBSJXHUMYNUKH-MDWZMJQESA-N;NA;NA 154.0566 57.4 4;4;4;4;4;4 154.0587_66.6 55397404.2 87696019.7 52113765.3 49128333.5 54634571.3 33589747.1 75400741.7 89384965.1 63266491.6 20150482.9 117859797.4 46155872.5 42065031.9 54590117.2 70160322.6 59152135 57442329.1 54325229.7 36602239.4 52863444.9 32568644.2 29769127.4 71315059.7 62566183.6 41384370.7 51058973.8 52492691.9 76552156.6 29757030.3 123045979.3 59600583.4 93448527.1 66139978 36406166.5 51355965.4 64672972.8 38257933 44689479.4 97147472.1 42455128.2 49262274.7 37129006.5 58285069.9 46295435.1 23619985.6 40419869.3 51773673.5 78528293.2 50729065.7 50776582 74739597.3 76214742.5 56025123.8 50554418.9 59774902.7 79138864.3 46588440.2 29886246.4 99824215.1 53623965.1 35459260.5 70095283.3 78248548.8 72832869.5 36941626.5 84974256.1 99186793.7 88607479.2 97359201.7 77424461.4 61456039.5 50543770.2 29893429.3 19679681.8 52440120 48759185.7 37798970.9 32964348.1 43814834.3 68726858.3 29215048.3 82030554.2 51096242.7 81621681.2 45607460.5 92228086.1 51085781.3 53765274.2 32049390.4 75069237.9 77853336.8 23712458.1 91129709.6 32970933.9 79527856.8 47409854.4 55099706 42428319 41139062.9 73794501.9 81787950 47824192.1 52978169.1 33834049.5 73276085.6 79758009.3 51702748.2 34467940.8 41139185.3 58388078.1 55511508.1 64539337.4 34264752.8 38934906.8 100263594.6 22232965.7 20581956.8 69835067.1 33692247.7 54878753.6 19851323.8 49205404.2 49986221.8 48778712.3 76132743.8 61625988.9 36059451.2 48359606.9 105033743.3 63743008.1 85419027.6 38851735.2 72189562.7 55339024.4 74073609.9 42600891.1 63521578.9 51835397 61549784.3 33820846.6 67095342.2 25908523 27469508 81155199 62598005.5 85929808.4 59522605.7 61000503.6 108070640.1 77453538.1 61332993.4 24554774.6 72812230.1 62545872.4 73529797.2 79340321.4 41293030.8 69274874.2 79860884 44241149.2 25806417.4 47406503 68610075.6 75185076.5 55698096.3 23624649.1 82785866.3 79078734.3 57681895.3 59423070.2 87881153.8 11687434.5 35782093.2 63535473.6 29951661.5 51491404.7 75594904.9 63503675.4 29235347.1 53688408.1 60194332.6 34600545.1 90117418.1 52001414.5 84113621.8 66354724 26599189.4 28397720.4 43940929.8 85305914.3 56458942 68388399.5 59150182.9 72964649.5 13168432 50756162.5 62302754.4 74099651.2 81216685.1 88909542.4 42718991.2 43176586.5 42486101.2 80232299 92919754.4 48756461.5 71659688.9 81672246.4 92317784.6 44116656 28686992.8 37470418.7 20323166.3 76895782.3 50266798.5 69892862.1 88118125.8 27215149.5 46581836.4 73263094.8 84034377.3 65284882.5 50838790.7 47399654.1 60791599.7 41137808.8 74445696.1 65680376.2 91908197.6 47180329.3 26908621.9 78289774 41034495.8 75236019.4 27662646.7 37816743.7 19625175.9 59807019.6 36360677.4 64048901.1 67012775 62261276.6 90538848.6 41088056.5 44018293.6 74795615.5 45609880.8 154.0587_66.6 C00300;C03065 Creatine;alpha-Methylguanidino acetic acid;Methylglycocyamine;3-Guanidinopropanoate;Guanidinopropionic acid M+Na;M+Na Multiple InChIKey=CVSVTCORWBXHQV-UHFFFAOYSA-N;InChIKey=KMXXSJLYVJEBHI-UHFFFAOYSA-N 154.0587 66.6 2;2 154.0692_38.2 4139889.6 12102865.8 3508387.7 6893239 4110908.3 9190074.5 2344481.6 4128761.3 5616688.1 4007463.2 9210732.3 3876069.1 2184629.2 5921182.4 2861054.4 3409188.6 3412384.5 4509643.8 3795622.6 3108209.9 5460323.8 3451867.5 5207251 3190743.6 3032748.2 3394066.1 3106694 4499443.4 3261430.9 8113742.5 9234510.2 3631168.1 5788231.8 6475004.4 4037380.8 6099087.8 2806291.7 2926355.7 4071287.8 5782449.4 2907669.8 3495507.7 9081933 2716251.7 9489684.6 2137909.2 5046089.7 3619313.3 5099906.5 3303035.5 2919952 3114099.2 3298700.9 1788176.4 8284919.3 5355729.1 1407153.7 3987641.7 4545311.9 3719682 5058475.1 4897576.4 4064466.1 4111375 3143456 3536100.6 3072066.8 4562861.5 4828516.7 3589528.3 4675318.2 4644952.5 6893191.5 4610862.6 1846240.3 1844617.8 4402948.8 6667961.5 9983356.1 3182582.5 8630547.5 3345616.1 3160596.5 3001569.6 4510305.8 5063903.2 4705537.5 6409537 3579770.8 4184324.5 4993735.3 10035273.2 4611003.9 0 5457650.9 3899440.4 12162854.9 3557432.3 2193931.5 2217141.6 8658448.7 4955170.1 5115299.1 4360520.6 6875067.3 4463514.7 3267019.1 5967683.2 5818718.9 7816169 3965584.8 8825905.6 5019789.2 5100632.6 3853088 1814412.8 4234605.4 3701645.7 6445433.8 3994072.5 6433200.7 4324319 2177047.6 4441411.5 5149914 2982844.8 6563150.7 2442003.5 1463817.1 3520710.7 4235663.4 3545988.7 3674524.9 2443974.5 4008580.1 2950683.9 4033071 1613983.1 4937859.8 8513471.5 5766182.4 2529197.4 4521210.9 2582800.9 5034875.8 2232987.7 1537347.6 1900465.8 10657972.7 2284377.4 2186339.9 4892760.3 2080918.4 5343337.8 3443334.8 5044201.5 2874285.1 7478460.9 6539424.5 3077857.7 5072333.5 3921510.1 3960965.7 6260466.5 5879901.6 6784813.6 4505743.3 2699509 13508805.4 4208722.9 4616128.8 3304107.2 5885186.1 2612928.9 2200928.1 7601239.8 3340785 3571647.2 5619624 5738382.2 3067993.1 7002681.7 4125488.3 4902360.9 4453057.9 3090010 10574994.7 3364215.7 5612375 4864784.8 2665707.3 7833180.2 5819998.3 4048482.4 2545176.8 6473907.3 2202021.9 1930107.3 2497669.3 2847779.6 3685277.6 3264413.1 3325863.1 3431737 7263363.3 3366068.7 3460690.5 4284395.8 4476377.9 3106629.5 8980164.5 5103894.8 4284867.2 4543455.1 5917452.6 1965235.9 5312596.2 3394037.3 4261056.6 8337760.2 5298300.5 4156667.6 4167694.5 4492767.6 1536528.7 3925207.2 7194081.5 6571580 11411916.6 5502795.7 3997860.7 4147027.6 4313155.3 2428245.8 0 6052039.2 3983774.7 3822345.7 7342174.5 3673778.1 8426886.1 4916430.4 6340546.8 7119108.5 1609967.3 2480609.7 2747061.9 154.0692_38.2 C00482;C01632;C19559;C20653;C20654 Sinapate;Sinapic acid;35-Dimethoxy-4-hydroxycinnamic acid;N-Carbobenzoxyglycylproline;Z-Gly-Pro;Z-Gly-Pro-OH;(1aalpha2beta3alpha11calpha)-1a2311c-Tetrahydro-611-dimethylbenzo67phenanthro34-boxirene-23-diol;2-Benzylmalic acid;2-Benzylmalate;3-Benzylmalic acid;3-Benzylmalate M+2ACN+2H;M+2H;M+2H;M+2ACN+2H;M+2ACN+2H Multiple InChIKey=PCMORTLOPMLEFB-ONEGZZNKSA-N;NA;NA;NA;NA 154.0692 38.2 4;4;4;4;4 154.0742_67.3 794292.5 2104511.9 3198132.9 180322.8 729777.1 1059872.6 0 0 4493774.2 2088032.8 6091.4 0 313790.4 0 0 0 10249432.9 0 1843280.9 46003.3 0 4289302.5 959916.2 0 184204.7 3908686.8 0 245644.1 420962.7 326542.5 11352394.2 597190.3 0 1069513.9 719081.8 1327184.8 0 0 725983.8 2184503.6 4518819.8 0 0 422160.8 376896.1 269012.9 768563.5 554498.5 256995.3 1175696.5 721404.3 1412252.6 2400453.3 1857323.7 833102.7 2677635.8 685822.9 596844.1 1201605.1 1783005.6 1196427.3 946401.4 1717943.6 1257965.5 1079748.1 830473.1 1056541 1022010.6 2141875.5 2125340.5 580482.1 839515.1 2484603.7 1210206.3 1568742.4 1749758.3 1135251.1 1479351.1 1534002.9 1573738.7 1013742.7 3711250.1 3296594.1 1019840.6 744399.9 673529.4 1013810.8 1177362.2 751149.2 384325.8 646060.2 566509.6 450213.9 1103079.8 625378.7 1303153.2 1245043.9 314246 359499.7 1435659.6 636009.6 528551.8 3587389.6 474213.3 712669.7 541616.8 7487852.2 541655.2 562621.2 10846929.1 608265.8 7363672.6 623328.1 588025.2 581957.1 552370.2 567765.9 447094.9 540797.1 478688.5 623880.1 513893.5 541061.5 1984123.7 596794.8 471502.9 684353.5 529609.1 455187.1 7233567.7 469161.1 508748 490967.4 8496465.5 535497.3 489109 5527316.7 0 458933.8 917663.9 592703.1 448708.5 723721.5 638542.3 537561.7 595634.6 683175.9 742544.8 1178446 715488.6 1564906.6 0 2415667 2121303.6 562336.7 439463.8 418018.9 0 381107.1 630964.4 2533861.3 533942.1 1012455.9 324707.2 249043.8 501470.4 408314.2 431793 0 469798.3 437265.9 314758.6 795340.7 1015040.1 0 593623 587461.7 556242 409902.2 760135.3 652184.1 1241157.8 404365.5 421399.6 459239.4 458258.1 10435386.2 452873.4 942698.1 510287.3 492649.5 613450.8 543372.1 404361.2 10961010 844753.1 432785.5 439621.4 8343774.9 658061.8 6341227.7 10331351.4 6758229.8 239285.9 330142.8 240706.5 361643.3 451545.4 370961.2 313957.3 2688841.5 430887.7 364345.4 568710.3 708199 688093 558919.9 690833.3 479321.2 393543.3 377346.7 529577.2 464024.7 523863.8 691449.1 396534 2665243 351954.7 4486006.5 329388 221347.3 345169.8 414896.9 644407.6 0 240588.7 413090.2 138883.7 74271.1 108312.5 2984661.1 65053.5 5101820.2 470208.4 3817486.6 0 105180.7 154.0742_67.3 C00766;C01927;C02099;C02794;C03227;C05651;C07312;C09321;C09339;C14231;C14232;C14597;C16208 Flavanone;23-Dihydroflavone;Isoflavanone;(2S)-Flavanone;3-Hydroxykynurenine;3-Hydroxy-DL-kynurenine;3-Hydroxy-L-kynurenine;5-Hydroxykynurenine;5-Hydroxy-L-kynurenine;Stavudine;d4T;23-Didehydro-3-deoxythimidine;Sanilvudine;2-Hydroxychalcone;(-)-Annonaine;Anonaine;4-Hydroxychalcone;4-Hydroxychalcone;23-Bis(p-methoxyphenyl)acrylonitrile;23-Di(4-methoxyphenyl)acrylonitrile;1-Methoxy-2-hydroxyanthracene M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+ACN+2H;M+2ACN+2H;M+2ACN+2H;M+ACN+2H;M+2ACN+2H Multiple NA;NA;NA;InChIKey=VCKPUUFAIGNJHC-UHFFFAOYSA-N;InChIKey=VCKPUUFAIGNJHC-LURJTMIESA-N;InChIKey=OTDQYOVYQQZAJL-UHFFFAOYSA-N;InChIKey=XNKLLVCARDGLGL-JGVFFNPUSA-N;NA;InChIKey=VZTUKBKUWSHDFM-UHFFFAOYNA-N;InChIKey=PWWCDTYUYPOAIU-FLIBITNWSA-N;NA;NA;NA 154.0742 67.3 4;4;4;4;4;4;4;4;4;4;4;4;4 154.0837_71.7 428598.6 0 9142781.9 0 296249.9 569273.8 294 888396.4 1002777.1 2292229.7 0 0 1931891 14263.6 33701.5 4986977.3 859137.1 1005490.8 922203.9 0 1395992.6 3230891.1 25931.5 0 342366.7 9109892.6 9588434 3462620.2 2233749.1 678996.4 3947186.3 1507159.9 1994528.9 3441310.9 27551.4 16740.6 25388 34278.7 8228802.5 1054878.1 0 0 25282 149014.1 210666 297099.5 240861.2 265154.2 3271284.1 3431654 0 8384621 4528989.6 5527962.7 1064844.1 3294956.8 2833752.2 596030.6 349362.8 2055884.5 0 2071153.3 2595971.5 0 914677.7 1173101.9 749159.4 502807.8 997920.9 1144509.4 7895460.9 284594.6 2388218.7 85011.3 0 3514120.5 0 1158049.1 0 2140269.4 1250861.3 1855126.1 2056474.9 1298811.7 1014392.7 450171.1 397527.1 0 0 0 49644.6 703102.6 0 0 3649207.8 787288.7 0 0 2005976.4 0 4130684.2 5022418.5 0 2153799.2 814792.3 684459.8 1731028.6 793280.7 638983.3 0 803957 1065989.7 882190.6 685282.4 1835021.2 640457.9 1769289.3 525713 0 653127.7 612026.5 1490494.5 1358596.3 3238751.4 1110976.4 1152185.6 1807431 1523614.9 756745.6 621433.2 636374 555032.7 1273706.8 2003079.9 773700.9 630581.2 1339436.6 2450375.6 1226210.8 788267.8 696763.4 801179.1 706410.7 721749.2 626934.6 1644920.1 18004469 3163882.6 0 0 7646844.6 8176672.6 0 0 330941.7 1123525.3 341555 295366.4 0 2453004.3 2000755.7 0 1792288.5 0 0 1671474.3 0 3064848.7 0 120333 658890.4 3449100.7 490808.9 8459352 0 591808.4 1557849.6 416371.6 735822.6 77521.2 121892.4 300136.6 4008913.6 146143.5 2042540.8 0 1227126.2 0 502869.5 14150.6 0 0 561905.2 755405.6 1544305.8 0 9159429.2 0 0 2636676.1 2424769.2 13018596.7 0 0 394521 89587.8 416576.8 252570.9 2018926.6 4312284.1 0 168248.5 778952.2 185192.3 0 238519.1 149097.1 607302.6 3444417.3 410354.2 779599.1 1015930.4 1573326 8635630.7 321850.9 1627443.6 0 185320.3 0 889849.1 3019839.7 0 2932332.9 0 2038936.9 0 585574.4 281308.1 1168079 1838746.6 124718.7 1843583 0 0 0 0 1535200.5 154.0837_71.7 C03044;C03046;C14687;C20335;C20657 (RR)-Butane-23-diol;(RR)-23-Butanediol;(RR)-23-Butylene glycol;(SS)-Butane-23-diol;(SS)-23-Butanediol;(SS)-23-Butylene glycol;(2S3S)-Butane-23-diol;2-Ethoxyethanol;13-Butanediol;13-Butylene glycol;meso-23-Butanediol M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple InChIKey=OWBTYPJTUOEWEK-QWWZWVQMSA-N;NA;InChIKey=ZNQVEEAIQZEUHB-UHFFFAOYSA-N;NA;NA 154.0837 71.7 4;4;4;4;4 154.086_26.8 4187549.8 1187726.3 1205050.6 1595516.6 1275307.7 1693411.5 1740895.6 1565135 1600261.9 1710221.2 367620.5 1824965.4 1442792.7 1033909.8 1277661.1 1035569.3 724606.4 1677006.9 1044659.1 1506161.7 1871392.5 1587135.3 1237432.8 783437.8 723535 1302521.7 1103394.5 748691.3 1910027.5 408754.1 1099018.1 375684.3 376099.2 1243307 421263.8 414988.2 541114.2 1282877.3 1533876.2 1278362.4 762127.6 1814836.6 1037391.7 604830.2 1849552.1 989850.7 653731.7 665578 1608749.5 1335765 2076640.3 959680.6 1360295.2 955037.4 2439009.2 1340376.9 1517716.8 1822542.3 1303604.1 2019367.6 999288.9 754204.4 906556 1610310.1 1242862.3 237007.1 1616141.4 242917.8 824526.1 889593.7 2179335.7 910682.6 2231205.1 705756.1 2231099.3 1542320.9 1650338.4 2330904.5 1208503.2 1449894.9 2071439.1 1286792.2 1382609 1084889.3 1930511.3 1850319.4 1597896.1 732853.7 1367787.7 204438.2 208446.6 2114550.7 197070.9 310048 544272 1140821.6 434547 853178 1717736 1420903.8 2051844.1 1872307.7 1392184.8 1647968.7 1703541.5 1969044.7 1243776.6 2531768.2 743452.1 910141.7 1425926.9 1600483.9 1951007.8 881847.9 552821.2 2549880.7 1307554.5 518842.5 1249566.7 1184391.2 453114.7 544309.2 536665.7 1519218.7 1030089.3 1554883.9 356010.6 1166657.3 1662319.1 1271118.1 445667.9 496077.6 1121974.2 2136064.2 580981.7 513994.1 502353.9 568147.1 856764.7 909453.5 526029.2 2373217.5 1074214.9 644943.6 1228326.7 1187946.7 519120.4 2280850.4 934922 560965.2 943247.5 1828979.3 479546.7 969319.3 614660.1 1013356.8 1196015.5 1269288.5 1021483.2 953111.6 854652.2 1695768.1 358118.9 1259746.4 1063575.6 402865.7 1723225.1 1211405.9 701342.5 602408.9 583196.4 1637963.3 1838543.5 1691689 2138923.2 877410.7 561879.9 1511435.4 2164203.5 3127158.7 2027869.8 1020894.2 2299919.3 1031793 1150216.9 1242594.8 2497356.3 1417105.3 1177632.6 674956.8 848452.4 483095.4 533591.7 1864187.7 769500.3 1962223.3 830768.4 484426.6 2097283.1 1794498.4 1289444.9 1320810 1315694.1 215206.4 1859234.4 1765579.8 2089361.4 1191602.2 1278509.6 173006.5 2378947.7 1766121.9 1578821.9 1477748.6 862643.1 429387.7 875760 2604155.8 851528.1 1627679.7 948146.3 1345062.4 1088969.4 1746742.7 494540.5 1190270.3 829636.6 1065796.8 1212536.3 1375430.9 2648171.1 2199538.4 244036.6 1359358.8 1878188.2 579960.1 2084497.4 504522 1479170.9 1377848.8 1265654 525408.9 337030.8 1164157.3 464530 1798904.9 1992256 154.086_26.8 C04227;C04227;C04227 Dopamine;4-(2-Aminoethyl)-12-benzenediol;4-(2-Aminoethyl)benzene-12-diol;34-Dihydroxyphenethylamine;2-(34-Dihydroxyphenyl)ethylamine;Octopamine;1-(4-Hydroxyphenyl)-2-aminoethanol;p-Hydroxyphenylethanolamine;Vanillylamine M+H;M+H;M+H Multiple InChIKey=QHGUCRYDKWKLMG-QMMMGPOBSA-N;InChIKey=QHGUCRYDKWKLMG-QMMMGPOBSA-N;InChIKey=QHGUCRYDKWKLMG-QMMMGPOBSA-N 154.086 26.8 1;1;1 154.0863_224.2 1184869.8 587402.1 782231.1 499547.8 702274.7 789213.8 1024889.7 641679.8 817125.1 475492 907679.2 674380.2 663042.6 496788.5 944004.6 336453.2 528824.7 826718.8 796338.5 733692.1 603576.5 603705.8 693161.9 684882.6 825403.1 1533658.9 961337.3 1251627.1 587376.7 596108.3 1007108.8 1349697.9 1070652.2 959840.5 1227760 756092.4 424156.4 741076.7 854879.6 902593.9 604342.7 373863.8 1037130.7 901395.7 985752.9 749713.6 754647 1447054.6 942860.4 739134.5 1001871 1177604.6 1144892.3 939964.5 756670.5 760574.9 971692.2 573560.9 817572.5 804649.2 1188290.4 347446.8 826486.4 996434.1 1147808.2 372755.5 586360.1 1354917.8 1006019.1 285871.9 839637.2 1236842.6 718981.2 620338 742874.6 1338460.3 463106.6 1156005.6 1042167.7 910460.2 839094.2 766176.7 729199.9 632424.3 919660.9 602584 736319.9 649834.6 1022528.1 988366.6 571229 578405.6 722053.2 445842.4 886796.8 964590.5 497076.3 708989.2 1334560.6 684866.2 625016 718533.6 1094339.6 1209528.7 761459.6 820472.1 583922.3 382329.2 1282179.9 977593.4 891458.1 536624.4 1101992.6 1077527.1 682466.5 460228.5 794407.9 560736.5 392252.3 698567.5 1069034.3 660307.3 647533.7 867461.1 948711.1 971546.2 819484 790551.5 1129533.4 1059452.4 1078807.2 684719.1 386159.2 695263.7 1126509.1 1324697.8 700544.3 842472.4 528012 1124225.8 784585.7 963091.8 765649.2 512762.8 1110602.9 370395.2 949122 887815.7 1533129.7 1099848 1674196.9 854423.6 862038.3 660980.2 714798.9 626856.2 1105971.3 958686.9 573853.1 907189.3 585838 1210427.7 514665.8 457795.8 519979.1 593639.5 966293.4 579600.3 819538 1011565.8 514677 939032.1 1252509.1 976432 463327.2 970988.1 355392 549161.5 860666.2 1170628.4 746148.9 574290.6 765501.5 559704.5 1084852.2 1488899.6 867424.3 958571.5 920159.9 749091.7 482524.5 917703.2 980582 928388.4 615155.8 724599 1119857.3 806392.3 588685 1103813.7 1209573.8 869381.6 465424 948196.3 760690.1 985003.5 911650.4 851963.2 1625386.6 307644.5 857358.8 689693.6 1263972 978058.7 930768.4 941703.9 846270 836442.1 884865.7 833937.3 807933.6 1290860.6 409999.9 1314659.6 1248163.6 987030.8 1231580.4 628866.4 454464.1 907240.2 670975.8 599053.3 767594 874639 1085795.7 720135.5 1103708.1 646438.9 710334.8 759271.8 296239.9 893414.6 443051.4 929199.6 633056.9 1022338.3 748258.2 154.0863_224.2 C04227 Octopamine;1-(4-Hydroxyphenyl)-2-aminoethanol;p-Hydroxyphenylethanolamine M+H Unique InChIKey=QHGUCRYDKWKLMG-QMMMGPOBSA-N 154.0863 224.2 1 154.1228_17.8 6628424.2 0 0 0 1101809.9 0 5300840.2 531550.2 0 6672633 1061399.3 101276.5 0 0 0 2876430.8 0 2251027.1 6258971.9 1125531.8 6502250.1 3966458.2 1476164.6 1923009.2 414507 0 0 3471982.9 511669.4 0 3000093.6 6986595.4 0 5517591.8 0 0 4973198.7 0 2751337.4 4843611 3748046.2 2407129 5059965.5 1263425.7 7579821.5 0 4231465.8 1465727.5 0 0 0 1921101.8 323029 92110.8 1392752 1388305 502594.8 725201 1814827.9 477324.9 2778872.9 3055529.5 435139.3 1009452.8 1051880.8 447654.7 1499703.9 449344.7 2431808.1 1443847.5 453896.6 6348179.1 1524864.3 480687.8 0 531654.6 2927889.6 569432.2 2287085 1762989.6 5750205.8 1849786.6 506489.7 1042781.6 281467.1 1637495.2 498208.1 1257766 664917.7 4345394.6 6556642.2 3306692.6 15347705.5 369303.5 321808.9 1919584.2 533596.6 432616.5 471477.2 594058.7 290700.8 286751.2 602620.6 964125.1 597616.7 571590.4 280284.3 601547 272376.4 275580.9 488876.4 618823.5 267076 678155.2 277946.1 618447 474142.9 387253.8 729107.7 812029.7 271017.1 871543.3 274359.7 275624 283283.2 76727832.9 275338.3 275815.9 280002.5 650261.7 932298.9 273179.1 484059.2 470864.7 511133.5 269733.1 277795.6 285755.2 1161854.6 463156.7 267950.7 558569.5 276425.8 490594.6 274025.7 68392263.8 299807.5 299427.9 303542.7 800155.4 725680 954428.8 4897095 1503630.6 706713.8 3197898 1112986.6 1893716.5 1274332.3 985063.3 3166951 3208650.2 849546.1 2990377 856940.7 824117 1481348.3 820529.1 688952 859703.5 683040.5 757122.2 791870.9 731539.8 1861329.1 4765405.8 1312858.6 3124434.4 2029937.9 2100310.7 6153571.9 1097697.4 1002146.9 1020227.9 2412369 3207702.2 936058.5 960914 1031386.5 901661 3610152.9 5318165.6 6113154.4 959991.1 2379410.9 1237097.5 1045590.3 1107070.2 2146840 615521.1 111332.4 1178249.7 25455.5 9528.3 121757.8 168100.9 3797768.3 1099709.5 158025.5 2611475.4 8738150.8 8379744.4 467144.4 899835.9 3991718.2 2120152 169781.6 5419900.3 2887693.8 142816.6 624161.7 3534927.4 71553.2 122068.9 2502948.4 141617 359846.1 2868637.5 1660771.6 5433696.8 1662391 7246343.3 93934.4 2202906.6 0 4743837.3 1072074.7 138883.6 1154983.9 81678.7 3225895.9 300701 725312.6 0 142676.6 840477.8 8198951.4 154.1228_17.8 C10865 Pseudopelletierine M+H Unique InChIKey=RHWSKVCZXBAWLZ-UHFFFAOYSA-N 154.1228 17.8 3 154.1308_26.2 918506.9 289779.5 2474278.1 1693995.8 1585498.4 239055.6 613532.1 651905.1 295054 1612274.8 1554585.7 164877.9 157945.1 203617.1 1247686.7 0 1210589.1 2539257.3 2751219.4 762027.5 862760.8 401804.8 1256822.4 279404.6 1642006.7 1578010.4 1375180.6 1609024.2 0 968055.8 439659.1 1041552.3 1057090.3 170465.3 513003.9 1068850.7 237730.2 1995880.6 222238.6 0 0 1794754.4 1504236 0 2043077.5 343120.8 142411.4 769587.8 233077.8 1002518.1 1170979.3 0 2111512.8 0 232251.4 1477532.2 824236.1 962624.2 207256.1 1158879.7 1666273.4 640914.7 251306.9 0 681068.3 2037704.9 221710.9 1490017.8 263530.7 371775.3 675104.9 0 0 156923.3 0 2588358.6 517683.4 231737.3 1826273.7 0 262843.2 962765.4 1397855.1 0 332179 300369.4 481761.9 708270.7 1437160.9 0 0 0 280302.7 0 1006245.5 1819738 755993.5 1971114.2 1381204.1 0 1207335.4 749434.9 0 498209.9 1442953.1 1758032.1 1540297.8 1065156.8 0 1487972.5 676536.5 752443.1 333151.6 0 285364.9 1321147.4 1033386.6 1915300.9 665325.9 1139466.1 1434277.9 1774968 584323.1 2330566 224318.4 0 0 1504552.3 1549858.7 699504.5 670907.6 0 0 1735781.2 920845.6 621930.2 1012132.3 1249725.9 654007.9 317350 963722.3 1339982.8 954364 294167.5 948623.3 0 1704024.4 3420221.4 0 0 1142951.7 1141580.9 336589.1 625905.4 0 1417712.4 3532832.9 936686.8 878481.1 0 1699842.9 447532 1055932.6 587018.5 499150 0 381156.4 1018846.4 1462672.2 3465272.7 0 1134957.5 1059033.1 1891200.3 0 1689046.3 907623.2 986571.1 755655 0 608113.5 485195 1273828.3 1117356.7 792906.4 514768.8 1305067 926911.7 162396 1138471.3 133380.6 416521.1 248535.8 440144.1 1501523.7 438505.7 1793672.9 1261536.3 0 630163.9 1176370.7 0 519277.4 766790.8 0 0 118857.9 129892.1 735635.6 2421741.6 0 556409.8 917295.7 2117807.6 0 962198.9 0 1808485.5 378103.8 715806.3 2404819.6 0 2333569.8 2195168.8 0 926811.2 765629.7 1183474.3 0 734427.7 954381.4 1840882.8 639790.9 281126.4 328567.2 417626.2 280476.3 0 935163.9 411276.1 114870.9 1374148.2 366698.1 1390927.7 2290949.6 0 745854.8 154.1308_26.2 C03375 Norspermidine;Bis(3-aminopropyl)amine;33-Iminobispropylamine M+Na Unique InChIKey=OTBHHUPVCYLGQO-UHFFFAOYSA-N 154.1308 26.2 4 154.1339_222.7 1292041.5 1123542.3 818349.5 1052510.8 1005255.4 946926.1 628202.1 437338.5 817271.4 834895.9 880694.7 752494 404993.2 561031.6 770086.1 1019014.9 739244.8 546614.2 522069.3 908547.4 1077509.4 638161.1 774861.3 606090.1 714686.4 735251.7 912742.8 794258.2 395190.7 531503.9 589270.9 1160014.1 1314056.5 718270.9 1082789.7 982113.5 1091827.5 593158.1 721758.9 475969.3 803799 887648.7 921402 1096841.3 880143.7 1091707.6 746153.9 181723.1 1058795.9 743993.1 0 1407382.3 1020835.1 1173265.7 1242096.1 418187.9 927753.5 585950 998446.6 909491.4 800232.8 622433.6 293816.4 791078.8 752175 1043244.4 898744.3 992512.1 812922 668967.3 964334.7 599553.8 516856.9 829347.6 577527.6 536163.7 1284220.2 530032.4 849956.3 1102761.6 318351.8 958223.8 847980.5 962974.9 537232.2 1033455.9 832226.9 828125.8 313886.1 611989.8 983518.2 789885.3 936405.1 734568.2 753396.4 701010.9 684629.6 806960 855493.3 1061088.9 540243.7 1188523.9 925025.2 1046281.1 1223006.8 694309.3 522506.9 1051934.5 1035228.8 883791 968972.5 898933.7 1026266.7 881632.6 694076.7 396010.4 883034.7 855017.5 524986.8 1090600.3 485703.6 707126.8 778186.1 784194.1 797897.8 0 632517.6 769336.4 1042149.5 739729.4 421351 587671.2 1398257.5 627099.3 482327.3 804859.7 997987.3 754651.9 1294600.6 836695.2 404231.3 581087.4 589366.1 621208.3 620588.2 0 1285332.1 848188.7 748862.1 858601.5 990131.2 954776 1074071.3 842905 766170.8 514135.1 1133704.3 659935.1 736556.7 1234920.1 558038.8 849985.1 1187331.5 723487.5 801208.6 1414061.3 627433.9 595820.9 533656.8 972381.1 1325657.4 779124.3 273795.5 1088813.2 618963.3 468463.1 864266.1 888294.4 816454.6 866357.3 799071.7 655669.1 1163953.5 551278.6 806673.5 1194714.9 467034 585184.1 934560.7 387665.8 950979.1 804825.7 645976.4 818054.1 891164.1 979550.3 885852.9 638262.1 1029371.4 639420.8 1329383.3 1084271.7 443522.4 300442.3 771888.5 763723.9 675150.3 265723.1 1148348 558679.7 1040515 647446 1012517.7 857136.6 840884.2 791072.3 673394 486196.4 764532.8 910852.5 936297.7 852359.7 1002787.5 1176086.9 831198.2 1088174.5 681191.9 463615.8 718392.7 852386.3 1031715.8 980191 927516.4 780594.5 495671.9 1153343.5 1047176 942503.3 843836 487462.7 1082666.7 651766.4 981159.5 847302.3 901687.5 915084.5 492264.7 154.1339_222.7 C04203;C07430;C12244;C18172 NN-Dimethyl-14-phenylenediamine;NN-Dimethyl-p-phenylenediamine;p-Amino-NN-dimethylaniline;Phenelzine;3-Buten-1-amine;Carboxyspermidine;2-Amino-4-(4-aminobutyl)amino-butanoic acid M+NH4;M+NH4;M+2ACN+H;M+H-2H2O Multiple NA;InChIKey=RMUCZJUITONUFY-UHFFFAOYSA-N;NA;NA 154.1339 222.7 4;4;4;4 154.159_28.2 0 4059659.4 5708909.8 6574236 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8877778 7649360.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7676406.6 6322324.5 5355934.5 9559396.7 6896018.7 5721832 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7226238.5 4773940.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5984531.6 3130381.5 7756215.3 6000324.2 4150909.4 6271730.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7922657.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6223688.9 5641907.5 9637695.2 3454379.8 6032083.8 8533491 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5622139.3 7456329.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6839698.3 7114340.9 4023666.2 4025844.5 7549395.6 7773133.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6307410.6 7205467.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5930381.2 5823858.6 2539352.5 0 154.159_28.2 - - - - - 154.159 28.2 4 154.4813_120.2 0 0 0 0 3561774.1 4762784.5 3976922.4 5736716.7 3904904.2 1957730.7 3677999.1 2758602.6 2882912.6 3955887.1 3202205.4 3650940.5 3755208.9 3275706.4 3177014.7 1936253 3280215.5 3682310.2 2764976.4 2735254 3599050 3286665 0 2908528.1 3290991.8 3747005 3763048.7 3366456.4 4333843.4 3211021.7 3186147.8 4835701.2 3052103.8 3397098.6 4296508.6 3180558.5 3416043.6 2195095.3 2489200.7 2417904.7 4108445.1 3414886.9 3508706.7 3481840.8 0 0 0 0 0 0 4221766.7 3506346.5 3569470.7 3536935.5 3582746.2 1752124.3 3349640.9 3300074.1 3660214.5 2927386.5 2146541.8 3642071.2 2389287.8 3098646.1 2860136.7 3304541.8 3349586.6 3022763.1 3491939 3695338.7 0 0 2624971.7 4648504.1 0 2682885.1 3309609.6 3140921.4 4290811.3 2777852.6 4087501 3440756.4 4348601 4391347.7 3078825.3 4256123.2 3342877.9 3489264.5 2630840.1 4572128.7 3741860.4 5295501.5 2294421 0 0 0 3456344.2 0 0 3159671.6 3312774 0 1775761.1 0 4212014.7 3569084.3 3053614.9 4571479.9 3148939.4 2997192.1 3871505.8 4043803 2660187 3988845.2 3430405.7 3176343.7 2663924.5 3138376.9 4772295.3 5372141.1 3821340.1 3686077.3 3461128.9 2481031.7 3203102.4 3100676.5 1993333.3 3577838.4 2829537.8 2187351.1 2404180.1 2937453.1 3870984.1 0 3557014.8 4006293.1 2418743.1 4140583.9 4233039.8 3890097.2 3540402.3 4292020.2 0 0 0 5358198.3 5480211.7 3007325.4 3383534.6 3737749.5 2872449.1 4915438.4 3546856.4 3664576.8 3258363.1 3610864.4 3483916.7 3084592.8 3962181.8 3375673.3 3745590.8 2392606.6 2995596 3281303.4 3760903.5 3468219 2911955.6 2221500.5 0 0 0 3191505.7 2452445.4 0 3929512 0 4396645.6 4750053.2 3634226.7 3556016.8 3055772.1 3729870.6 0 0 0 0 3389750.4 0 0 3540414.3 2182316.2 2616907.1 0 0 0 0 0 0 3429127.2 2421012.3 0 3001475 3837352.3 0 0 0 0 3458569.6 3887701.8 5489911.5 3898880.1 2477452.9 3048628.5 3218402.6 2891857.7 0 3570865.4 4105116.4 0 0 3297861.4 0 3737065 4156006.9 3038146.7 3616248.7 3760785.1 2053025.5 3322865.3 4082652.5 0 2989961.2 4760692.2 3281072.1 3164517.8 3464772.5 3127613 3279342.3 1962110.9 0 0 0 3908924.4 154.4813_120.2 - - - - - 154.4813 120.2 4 154.5507_97.6 276322.5 0 0 0 864835 0 196428 3477263.8 0 758328.9 330254 1131769 915750 0 158262.1 758751.5 983847.3 0 1484092.5 829437.1 642484.6 1253931.8 1054733.3 278940 1426656.4 0 0 0 2946946.6 1650292.6 1523288.3 1007944.5 897350.7 727209.9 1087011.5 994448 291722 512548.4 0 989139.3 1759558.8 1551230.2 1463480.8 781109.3 545003.2 1677831 559715.5 792220.9 0 0 2803542.1 1553137.9 0 0 1115474.1 495158.1 453197.3 1549839.1 714029.2 773161.7 784940.6 448805.1 813608.5 1167564.4 666816.4 613527.6 872779.7 412593.3 618633.5 440088.2 1357035.6 771484.2 760855.4 2631888.4 0 0 422705 850155.7 774462.8 2027716.4 729086.2 254082 2958571.2 2073685.2 1961577 967538 602685.4 914841.5 2683962.1 752114.5 1004639.3 594339 431733.1 510435.1 1033209 689505.7 579655.9 3236214.7 0 1692275.3 3144359.4 0 0 480469.1 1340996.9 640266.1 1089776.9 851931.3 2854260.9 840063.9 571155.6 485671.1 2363747.3 585149.1 683493.4 585076.6 399361 502200 1580355.2 540998.7 1007157.8 1082563.5 0 0 2120435.9 1115957.5 753311.2 1080160.2 1413748.2 1651660.9 785664.5 520215.6 1012530.9 3130517.5 776087.2 698276.7 448639.1 0 1595753 542941.6 528911.5 2215886.8 1115565.6 656470.7 835933.5 352185.2 0 0 297381.7 13317.1 3006513.5 0 0 0 358000 0 931877.9 2024778.8 535192.4 970340 847888.1 855364.7 471583 605410.9 440509.9 457827.2 542814.1 624226.8 0 1606231.4 1008246 1112475.7 650134.3 0 0 2347938.6 1262402.7 361291.7 1213542 0 651750 1445064.3 1620748.1 2392368.6 834383 1211776.9 170123 1752014 635812.4 563673.5 3027632.9 0 233650.2 1485938.7 1160716.4 767653.1 0 0 1242770.2 2848446.4 0 0 0 0 661045 937173.8 1560915.4 818413 0 593740.6 518273.9 420037.7 0 739675.3 1196531.8 376198.7 955474.9 1503618.7 1326039.9 1062996.3 874540 877887.9 0 0 759645.4 1299914.6 2381520.2 513717.1 371504.1 2422650.9 769244.5 2509874.5 682582.9 833785.2 0 429408.9 1374053 832543.8 957578.7 823217.9 262009.8 0 638333.7 0 3671659.7 982098.1 967934.1 154.5507_97.6 C00051;C12089;C12392;C14796;C14797;C14798;C18252 Glutathione;5-L-Glutamyl-L-cysteinylglycine;N-(N-gamma-L-Glutamyl-L-cysteinyl)glycine;gamma-L-Glutamyl-L-cysteinyl-glycine;GSH;Reduced glutathione;NAC-Diketide;Stealthin C;(1R)-Hydroxy-(2R)-N-acetyl-L-cysteinyl-12-dihydronaphthalene;(1R)-N-Acetyl-L-cysteinyl-(2R)-hydroxy-12-dihydronaphthalene;(1S)-Hydroxy-(2S)-N-acetyl-L-cysteinyl-12-dihydronaphthalene;Phenanthrene-45-dicarboxylate M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+ACN+2H Multiple InChIKey=RWSXRVCMGQZWBV-WDSKDSINSA-N;NA;NA;NA;NA;NA;NA 154.5507 97.6 4;4;4;4;4;4;4 154.8804_56.8 10281050.8 41549357.1 30973129 32570049.9 13179092.8 16007358.8 13726919.1 13443957.2 16271528.2 15588076.8 15315725.1 12579979.1 11488477.4 13861632.8 12515551.5 13413533.9 15423553.2 16718737.1 15152933 15289237.8 14824062.5 15114738.8 14533874.9 13541903.1 17385820.1 33544250.7 34682126.8 24708039.2 15373419.8 16507789 14664617.5 16523545.1 17897191.9 12895730.6 19858425.3 13729920.6 15211436.8 14849070.8 14462489.2 13631366.5 10299591.3 16356055.9 14713087.4 13333815.7 10375434.8 12984870 12370345.4 14516947.8 32744914 30003061.4 31117449.9 43912308.6 34342115.3 32985516.6 13091875.3 14436263.7 14232825.3 15140008.3 14128635.2 12665699 15786979.7 13079577.2 17100667.4 12120292.2 12998232.9 16954785.1 16271556.7 12882145.6 14899399.6 16960174.4 13064771.8 18576596.6 13447812.6 11787970.4 30434853.8 29850480.9 12649078 12568818.7 12524420.4 14051669.5 13368225.8 12713196.5 20010913.2 12922581.6 11811523.7 13674940.4 13681447.1 12036078 14595958 21016493.9 12170259.7 13518694.7 23454143.9 13687469.1 14733720.3 11292452.8 16130856.1 28772202.4 28484795.6 30766600.6 33885261.8 30233739.8 30180022.3 14378502.9 14559639.7 12315871.4 14441129.9 15204542.3 14943978 14414761.6 13002478.2 12376948.2 12683146.4 14019352 13890639.2 13372700.5 13505226.9 12728285.1 15113100.2 15234875.9 14275125.8 14261746.9 15937359.8 31384895.1 13564779.7 15222484.7 18388940.3 12841819.1 12185458 12346098.3 14012245.9 16738037.5 15769851.6 14663687.6 15558524.2 13625887.2 13150103.1 28454274.5 13846557.8 11964558.3 12623793.9 12907876.4 14728541.4 12889243.9 16036382.3 16138458.2 36001596 37405947.9 38905207.8 40349032.9 40588708.7 21800399.6 16945404.5 13705744.2 12366327.5 15182780.5 14984491 12996600.3 17720926.9 15653254.6 16199669.8 15793743.7 14848209.9 14968284.2 16175721.1 19623388.1 15162176.7 14902157.3 14093749.5 14051577 12423034.2 12960342.5 15280300.9 32177990.8 23785353.9 12074993.9 12348671.4 13641466.9 13526383.7 14735443.7 14709052.7 12959669.6 13490667.8 13259731.3 14767278.4 14829046.7 12560350 15942737.9 12498488 15743659.6 14357700.1 13809139.5 13585384.8 15317777.4 14993308.9 15565091 36583486 38371195.4 29293346.5 39514052.1 29227844.1 32958821.6 13277746.2 15876817.1 12704812.9 12021631.5 15200731.1 13547428.3 12889026.4 12370474 15079738.6 14089438 23091645.2 11765963.2 14482194.3 12313314.5 12896022.4 10867821.4 14961316.9 13344105.9 14948687.1 15084001.5 32355593.6 29901317.1 12673303.3 13373912.5 16008862.8 12671528.4 12224508.9 13367682.4 12356536.3 25940228.2 13242795.5 13718145.3 25368794.3 13969255.7 13989204 11428607.9 15424826.7 15726626.7 13078417.6 16919687.1 12384319 29315224 28375221.4 28818915.1 12536682.2 154.8804_56.8 - - - - - 154.8804 56.8 4 154.967_295.4 1951744.2 2071893.8 1897381.6 1853685.2 2304078.3 2019662.4 2427348 2761852.3 3047379.2 2971171.6 2982810.9 2397078.7 2956351.9 2359479.6 2861074.1 2396419 2381032.7 3006017.8 2468387.7 3287335.8 2605650 2393759.8 2246455.7 2697777.1 1589809.8 1706124.2 1606606 2070665 2001247.5 2283277.5 2023331.2 2084058.4 2127099.2 2120360.9 2516538.3 2364041 2474844.4 2324723.5 2513521.8 2443575.7 2456315.1 2357112.6 2202816.9 2287738.6 2336659.5 2164132.1 2123692.7 2008378.1 1490225.7 1553473.4 1291118.1 1337805.3 2096237.1 1744096 1684791.1 1933726.2 2077002.2 2505936.7 2152924.1 3222305.9 2624271.2 2439060.2 2756185.4 2144061.1 2121043.4 2648192.8 2231978.3 2931447.9 2360100.8 2310145.1 2241613.9 1536328.8 2676486.2 2218108.3 1999316.3 1296302.8 1609947.9 1982427.7 2267457.1 2410246.3 2653765 2898150.1 2675814.7 2219087.5 2205819.1 2228461.7 2161518.1 2208602.9 2331784.8 2115319.4 2966748.5 2065049.6 2405885.4 2311288.9 2427641.9 2733767.2 2547713.1 1684041.5 1628270.7 1460183.6 1223194.6 1583942.1 1681485.2 2595641.4 2653998.9 2168973.2 2345808.8 2141154.6 2029545.7 2458091 2501547.3 2272310.2 3184912.4 2527405.5 2348085.1 2258692.3 2499932.8 2165750.7 2451857.4 2234336.9 2087852.3 2319220.1 2465707.2 1512311.3 1808503.3 2472413.3 2260140.7 2159593.7 2425286.2 2698816.4 2206224.9 2310694.2 2277395.8 2323612.7 2383624.3 2243517.5 2267771.2 2420557.1 2598886.5 2238326.7 2377088.5 2093220.9 2335711.3 2467560.2 2289211.8 2861809.7 2112249.9 1422379.7 599022.2 1920197.2 1595222.4 1935116 3129042.5 2390715.8 2686096 2285652.2 2592230 2362710.6 2933957.3 2485939.4 2340330.3 2419310.7 2791397.4 2159895.5 2175151.1 2718408.4 2823094.5 2191608.4 2449687.5 2356320.9 2168664.8 2490785.8 3325185.9 1831995.6 1880899 2052008.4 1913275.5 2168866.7 2175745.3 2300066.3 1926167.1 1862877.2 1758956.8 1942163.4 1901631 1824889.4 2358877.4 2202692.7 2150192.2 2383679.4 1965407.1 1764916.5 1733701.9 1827265.2 1794577.5 1678905.7 1397808.2 1703537.6 1403612 1251851.1 1591450.6 2035019.7 2168081.5 3270994.8 2147066.3 2054658.5 2211611.6 2042901.8 2547441.9 2175930.2 2200366.5 1979902.7 3484415.7 2359322.1 2259068.4 2143256.1 2264906.4 1901621.5 1308700.4 2346154.7 2084496.6 2394166.6 1823547.7 2318977.6 1876999.1 2453171.7 2356764 2214844.1 1963075.4 2233976.1 1788236.2 1892037.6 1987853 2521028.3 1969699.5 1836124.3 2229833.2 1898687.8 2106610.7 1726514.4 1904737 1679772.1 2026659 2249252.9 2056613.6 1689731.7 2072367.2 154.967_295.4 - - - - - 154.967 295.4 4 154.9803_100.5 1239152.5 1065299.2 1415405.1 1128342 1645885.2 2095227.8 1565230.9 935721.6 1818419.1 1282303.6 1177810 1136884.2 1127047.6 1698160.9 1433122.1 2097964.6 2270516.2 2330953.2 1276132.1 1322737 1186314.5 1858807.4 2250618.3 1682453.8 1809706.8 1677245 1550030.5 1151064.9 1842385.2 2377106.2 1390858.9 2548948 1610066.1 1782965 2746870.3 1214589.3 1539806.9 1615019.1 1438242.7 2063972.9 2097054.4 3053875.9 2647621.1 1573490.2 1196555.7 1499837.6 1451900.2 1734401.5 1843927.2 1634163.4 908379.1 1643232.9 0 0 1228867.1 2048864.2 1192971.6 1369727.2 2365595.5 1252230.8 1969372.5 1532991.6 1985271.7 1441096.7 2260856 1736515.1 2052497.1 1391476.7 1924907.3 1570444.1 1364969.9 1405804.6 1322129.1 1317832.6 0 1369679.3 1734542.5 1356402.5 1409014.3 1265788.2 1282963.4 1472730.3 1885786 1653708.5 2074406.6 1317735.7 1629413.6 1819105.2 1668041.9 2114477.9 2962864.7 1710495.8 1022352.6 3147179 2628759.6 1473637 1363547.7 1395849.2 1519188.6 501777 1142811.1 1117611.6 1961764.5 2182971 1536416 960280.3 1333123.9 956157.5 3141674.3 1819851.3 2187301.2 1662179 1301875.7 1603405.4 2170107.9 1338618 1479302.5 1380251.2 1447613.9 1546736.8 2543263.8 1502744.9 2124524 1665523.5 1861977.5 1695839 3275530.9 1601951.8 1319230.5 1432415.3 1333997.9 1369264.1 1613800.9 1625895.4 1357928.2 1752005.6 1651120.5 0 1856879.8 1745906.1 2499241.3 1458094.3 1582663.5 1501499.4 1933453 2402705.4 1340267 1461036.2 0 2589056.5 2028530.9 990194 2087067 1327689.9 2069077.2 2764358.1 1646902.7 1581717.3 1253969.7 2045258.1 2184942.5 2105657.5 2107619.1 1364488.2 2451876.5 2516458.4 1657206.7 1403346.9 1831447.7 2293989.8 1361899.1 1740189.6 1362450.7 2615878.5 1143335.2 1277757.6 1481637 1008619.2 1267964.9 2427912.3 1231158.8 1207443.9 1476919.4 1441844.7 1221491.8 1449051 1378960.4 1172622.1 1354102.8 1890858.6 1479345.1 1330706.6 1171812.6 1266729.3 2175854.7 2152613.2 2068312.5 2560759.6 1256606 1562156.7 1374324.3 2209345.5 1588287 4029037.2 1457183.8 1651746.9 2533825.1 1710358.4 1390638.3 1744510.6 1348875.5 2463600.5 1528338.2 1420336.1 1542084.1 2102157.6 1479373.2 1694279.7 1412862.4 1386200.4 1816910.4 2223322.3 1484333.2 895630.7 1703296.7 1458686.1 2540493.4 1494299.3 1468283.6 1504009.8 1688361.9 1203421.8 1376390.5 1670089.3 0 1434034.9 1620422.6 1649277.4 1508005.5 1900577.4 1474738.4 2697817.9 1511470.4 1486388.5 1708493.6 1143433 1747491.4 154.9803_100.5 C06336;C06674 3-Sulfocatechol;23-Dihydroxybenzenesulfonate;4-Sulfocatechol M+H-2H2O;M+H-2H2O Multiple NA;NA 154.9803 100.5 4;4 154.9872_201.7 0 0 0 0 2121266.9 0 784014.1 0 0 0 0 1272745.1 1349798.2 985956.7 1099768.2 849151.5 1485579.9 0 0 1863002.8 1277967.1 1553123.4 1419235 0 0 0 727997 649125.6 3420860.2 0 2107385.7 1345018.1 0 826600.6 0 0 0 1698618 696726.1 0 1229050.9 1382824.8 782034.9 2143092.8 2473251.9 2497669.4 2823166.6 1794370.9 0 0 749290.7 990470.1 926188.7 944918 1560301.8 1860814.1 1465317.2 1310554.4 1971649.8 0 1985022.1 0 3257163 0 2009124.9 2046398.9 1770497.1 0 2448635.7 3068318.3 0 1212471.6 1512172.9 1843744.5 924077.9 664119 1477146.5 2788616.5 1332393 2047145 0 3720823.2 3160471.2 911628 1430199.9 1203992.1 1413630.3 1721999.4 1610971.3 1027124.4 0 0 1046364.7 1265664.9 816352.3 1438321.4 0 486429.5 0 0 452777.3 0 0 1476735.9 2292285.2 1508691.6 1554381.6 2379918.6 1022192.8 3017005.9 1836789.8 1381199.5 1560248.2 1771251.6 0 1784144.1 0 0 1645915.7 1024507.8 754750.7 0 944680.5 423712.6 1976229.4 774527 0 1712580 0 1881838.8 818270.2 0 2088583.9 0 824059.3 0 1168009.5 0 1496260.8 1669517.9 1583342.7 1410189 3281439.6 1360727.2 1412663.5 663353.3 826616 944956.2 2229004.3 580611.8 0 0 0 0 0 686319.1 0 910462.4 0 1722758.1 1294869.6 1011571.6 0 770789.7 0 1679417 504132 1453778.8 0 1237719.5 1484543.5 1797830.2 482143.2 0 0 0 0 2974705.5 1665602 2696934.4 0 1557175.2 996743.1 2054603.4 2029689.3 1846330.7 0 1020545.6 3711591.8 1012285.1 1355123.3 2596869.6 1590549.6 1292550.8 1771058.7 1841534.5 666810 0 0 0 490505.1 0 2613072 1236781.4 2747753.1 2415077.8 2480801.4 1703947.7 2302397.2 0 1921505.2 1695509.3 0 2934560.2 2529346.8 3139288.9 1656910.9 1857610.1 1134201 1673010.7 2510929.6 2005437 381687.1 479906.3 2053170.4 1492453.3 0 1513528.9 1137832.4 1105708.4 1434268.7 1283378.2 827170.8 0 0 1288244.1 867039.8 1748181.8 0 720720 1244441.7 737805.4 1063203.4 0 0 459622.7 0 154.9872_201.7 C18707 Chloralose M+2H Unique NA 154.9872 201.7 4 154.9903_290.7 267291927.1 586358651 20899629.4 33998014 119955867.8 200197404.3 66972615.2 66126725.3 438195053.5 166638996.9 176930171 0 98845573.2 38308462.7 586841867.6 0 2534113.4 46501656.1 246976470 28974345.9 110079839.1 0 0 95509316.7 472851823.7 49156825.2 36220796.6 343060054.7 0 0 0 0 0 27328453.5 0 19268759.5 0 0 376141976.6 91857431.2 0 177225152.6 255612976.2 133492145.3 0 11789388.5 59154984.9 0 0 16196805.4 34124318.4 33507172.2 54307849.6 163010342.9 0 98141607.9 0 153811035.1 76440895.7 429048661.9 148052351.3 52219467.2 519488029.6 381750141.4 136633031.2 601702810.5 28809234.1 649833426.8 155630517.9 70696923.5 80966791.9 0 100476375.6 528294792.7 164197548.7 77279705.5 61625420.5 38997085.5 74415897.1 18427028.4 238052720.4 172507754.3 65700522.6 0 27306738.1 335704887.6 42929777 33011599.5 21159188.2 20661840.1 0 156518183.4 68546030.4 74368672.6 45314535.4 35835834.4 18766828.7 62438976.8 32393595.8 57912465.7 87936754.3 132920648.2 147885339.7 174508901.7 171854049.2 68867576.4 69165523 73637888 213721583.2 86003445.2 68067037.2 82220360.9 555925332.3 81461724.9 184031204.9 83246753.7 52630321.5 83099515.1 78307172.5 76433123.7 86448940 93090988.4 85459622.6 74235390.8 69593067.1 65428273.2 227574317.6 29163496.4 75511299.3 109830959.3 64977328.6 51338925.1 49400063.9 94023154.1 47214494.1 63056819.8 82103274.8 159111642.4 121852766.3 73382613.1 234168741.5 53502489.1 57804555.5 43145786.7 57152228.3 390495587.5 1016190802 218452189.2 54183700.1 104124517.2 499991370.1 66590641.7 383693189.5 60666200.5 333661418.2 41188125.6 162984429.6 51351319.4 892666852.7 221567003.1 53374092 147517939 157336715.3 50554677.8 59345214.4 162459499.5 48773818.7 49824897.4 57567353.8 39940200.4 37921136.8 51428139.4 69859678.7 585036679.8 58714374 40992188.9 44860689.7 55406692.6 46358106.6 33196022.4 36828316.4 47321689.7 37597265.8 123290847.3 48603595.3 36044848.7 304704278.4 255060797.5 191885581.8 232524387.2 40790410.4 68844384.3 47755019.2 65353192.4 42040715.3 242963612.7 61032818.4 272716494.2 46234429.1 478564967.6 98481782.1 76217291 88097282.8 185732485 98407739.1 67798120.8 186100311.1 73034101.7 52053103 101652235.6 103732437 81715455 882013320.8 97341330.7 89609150.9 110406155.6 108114467.4 59351650.2 101327773.2 94418474.8 72876262.7 123231544.4 140075756 73478390.8 88329291.2 65159728.4 97468966.1 69840800.7 76033827.4 103836782.1 209233347.4 56827847 106128790.7 409357998.6 435006254.6 63304464.1 64960258.4 63939135.5 79910757.4 65600297.8 65877053.7 75725107.3 58849456.9 78385932.2 86381997.1 86639071.2 72981728.6 154.9903_290.7 - - - - - 154.9903 290.7 4 154.9979_94.3 1262268.2 0 929296.2 701017.7 1209421.2 0 1099268.7 630868.4 0 1295938.5 1051183.4 745066.1 1369279.5 685362.7 890080.5 958213 1234843.7 699149.8 620285.3 1146682.9 1319994.4 646296.9 1505305.9 0 1328945.6 563641.8 507617.9 575737 507477 799753.1 1309137.9 1219505.9 693528.4 515526.9 495383.7 733577.1 872447.1 861961.2 551477.4 761257.2 1079982 674317.7 904621.2 1458258.9 1531504.4 1611493.4 1075593.1 1379420.3 520387.4 411360.3 1846107.7 1146517 1029952.4 791825.1 673572.9 824080.8 724849.9 1329116.9 442263.6 858820.4 951356.8 1215066.4 1520486.5 421293.1 943921 1020418.7 1200441.7 928265.5 1678548.3 1411942.8 1220542.5 957137.8 1355481 1468341.4 789253.1 805620.5 920140.6 922469.9 1238573.6 1115608.5 940815.7 1884048 1214805.4 1300484.5 969802.4 1401738.8 1170178.2 957090.2 708836 524892.6 0 755854.2 545812 1401017.6 1266698.1 1400802.7 1305715.6 454163.9 175841.7 689348.2 1051446.2 482847.2 464649.6 0 832148.9 1406310.5 1758568.5 865704.5 1094861.8 1344511.1 1872379.6 1268974.3 1353115.7 574562.1 1424648.6 913999.9 514574.7 1141953 686513.8 882005 662124.5 1036967.8 1656328 590488.5 839920.3 1096846.9 729667.7 935241 531333.5 1116770.1 1033695.4 714479 983044.8 939695.2 539246.6 374915.3 707095.6 566412.3 671142.3 1237857 620619.8 598791.9 721593.5 1045816.4 1407099.4 1228623.1 1046096.2 993932.5 862645.7 767967.3 1508220.5 0 494182.8 1077989.9 844494.2 350864.3 670684.8 744548.6 1086236.4 957047.3 1647928.4 770933.6 943937.9 1188281.6 455514 1674618.9 912563.2 638396.3 866070.3 1049200.3 739959.5 720870.3 633018.3 850677.3 0 1086397.8 1166446 1209194 713366 1737635 2048341.3 654056.8 788470.4 1126756.1 996825 725682.3 1461037.6 724848.3 1410941 667210.5 721367.4 801468.3 616816.6 996420.1 897236.6 899918.7 662622.2 517041.7 626559.9 889568.5 492012.4 525916.5 1468038.1 992033.4 1414627.8 881854.1 936766.8 1484682.1 1130376.2 883695.5 1144036.9 1279846 0 1981111.3 1016200.8 1192868.8 748705.8 1309049.5 550455.3 1262098.7 1237590.7 1377894.6 889249.9 784399 1630950.3 964701.5 1344966.4 1163427 694758.5 1177539.4 1008226 660134.1 772761.3 864575.3 678713.5 494804.3 220704.3 1211432.4 603158.6 650436.9 826547.3 988524.1 1152539.9 533743 453609.7 602226.6 801690.9 154.9979_94.3 - - - - - 154.9979 94.3 4 154.9982_203.9 895695.4 0 0 0 409811.5 0 208550.2 0 0 0 0 419702.5 170201.8 0 0 117871.2 0 0 215074.8 0 167668.2 0 237168.3 0 149641 193009 108080.3 167293.8 0 207310.4 0 179423.1 0 200816.6 0 0 0 118019.2 0 0 0 119341.4 0 647323.9 400182.4 349578.6 435096 221145.4 141444.3 0 838732 423200.3 434468 771367.9 371558.6 322716.2 404353.9 232586.5 496547.3 0 354081.3 181999.6 581877.1 0 434036.2 411050.1 350542.4 255662.1 482760.6 470654.7 97873.3 80446.7 184906.1 0 217167 296243.2 284149.5 704251.4 503107.2 262312.7 339809.2 669089.9 492033.2 168337.3 124412.1 97056.8 39456.6 64378.5 147689.4 41654 0 475275.1 2565.6 160948.2 0 37034.7 0 466070.7 844327.2 276205.2 541124.6 539778.3 51121.5 0 383623.4 142437 131220.5 202321.5 176749.1 288050 224603.1 353068.5 269911.1 285749.6 483666.3 284064.9 277606.7 53884.3 194272 195725.3 237766 192229.4 0 137954.3 211963.2 89946.6 0 176149.4 61819.8 376620.2 244825.3 131971.6 202399.8 199240.7 94753.6 0 578606.4 0 0 286144.2 162354.2 148118.8 0 118253.4 135202.8 0 471330.3 741212.2 1055762.3 528978.9 1114292.3 0 0 133215.4 0 0 0 50047.6 0 332966.9 159867.2 148675.2 121042.7 0 0 225724.9 282833.9 260545.7 0 250648.5 223782.6 240155.2 0 250440.8 0 0 426385.2 45066.2 133878.7 641470.1 474818.6 422966.5 150107.5 0 366482.8 406974.7 0 172402.1 670468 62268.8 323549.3 0 0 155468.8 148561.9 290892.5 448256.1 419508.7 395367.1 508150.7 387328.4 568623.8 443590.7 169286.8 531952.3 643532.7 567143.5 388254.1 464399.8 521558.7 305783.5 412601.8 0 411671.4 343062.2 415674.9 253795.7 365340.6 85905.8 47068.3 351798.2 133037.4 286280.4 433295.6 595597.1 229590.4 337656 590134.1 601724.2 384827.7 198115.9 162829.5 0 307905.2 0 0 129041.5 97310.5 0 62448.1 98566.7 0 102658.7 83561.2 0 493110.6 117357.7 154.9982_203.9 - - - - - 154.9982 203.9 4 155.0083_112.7 5442249.2 11801349.9 3538470 9049379.7 6543845.9 4559585 5969579.5 4837062 5553800 5755769.3 5107636.2 5370569.8 4736225.3 6475768.3 5961903.1 5455688.2 5735106.1 5879605.7 4210140.9 5311081.9 4992340.5 5052171.3 5662623.9 3613090.5 6367258.3 9907224.9 9891442.3 4546659.1 5835302 4815546.4 6797180 5598455.8 5559641.3 5010543.5 5448549.9 6126176 6022250.6 5381897.7 6123368.3 6767040 5895024.5 5499988.8 3981348.8 6295347.9 6985544.2 6837482.2 6083893.6 5720077.3 8904651.2 6120808 11072686.6 12345931 11927332.9 11037331.7 5044008.6 5205975.4 5498798.9 5786340.5 5355396.2 5480252.2 5414994 4963170.9 5209989.6 5954743.6 6084364.7 5770384.6 5732256.7 5143560.4 5341430.5 5596816.9 5497238.1 5215698 4793953.1 5712309.7 8450411.8 10535289.3 5563147.3 5616787.6 5431282.1 5582667.2 5758591.7 6145680.5 5930741.4 5748733.3 5987549.5 4329317.5 5451760.1 5709841.9 5990341.9 5923670.1 5347369.7 5837787 4614514.4 5283706 5531108.8 5277339.9 6197085.1 8228583.4 7845455 9519491.1 10769343.4 10156839.2 8790412.7 5799754.9 3812739.1 4195131.7 4990017.1 4754431.4 5333167.8 6487375.4 4987398 6755928 5722010.5 5703429.4 5502598.6 5579180 5787251.8 4989671.4 6387147 6239706 5006889 6077491 5983652.5 9447665.7 5202003 6295435 5577565.4 4695891.5 4099640.1 6670474.9 4941312.3 6537601.9 5287527.4 5876434.4 5181742.3 5753587.7 5629238 4763195 5582405.6 5782585 5347519.6 5305539 6584644.7 5033993 5773425.3 5838747.8 8810358.9 9751478.9 12674456.3 10042890.7 8399476.6 5112811.3 5182603.9 5019817.7 5699560.3 5686916.9 5889119.4 5867214.1 4629379.5 5177087.3 5777300.1 4771034.5 6204048 4534257.6 4940041.2 7128064.3 5759316.3 7121525 7033310.6 5519782.7 6645270 5374423.6 2754982.6 12053124.7 6119784.5 5578551.8 5170483.4 7051452.2 4470171.4 6060419.2 5816313.8 6854042.1 6700348.2 6322127.3 5943840.4 6531725.8 5606418.3 5971994.3 6472822.4 5835082.7 5470942 4839664.1 6048436.3 5927932.7 5747753.9 5585254.3 8549340.2 3797557 11801619.2 12763216.1 6873576.5 7448651.2 5152192.6 5373750.5 5381604.7 7516597.7 5844439.7 4739274.4 4608563.4 3497339.9 4890690.5 5043762 4760731.3 5856524.8 5715095 6944361.7 5898657.6 3252634.8 5587028.7 6764413.8 6278616.3 7796045.3 9405709.8 11665811.8 7578244.9 6634702.1 5401510.5 6328857.5 5912099.7 5950453.5 6341002 6201932.2 6605881.2 5049669.5 5003755.8 6080713.6 6162553.9 6040783.5 5532561.8 5861645.2 3394446.8 5256800.4 5628067.5 7386324.6 8015413.5 8018469.3 5433906.3 155.0083_112.7 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+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=YCIMNLLNPGFGHC-UHFFFAOYSA-N;InChIKey=QIGBRXMKCJKVMJ-UHFFFAOYSA-N;InChIKey=GHMLBKRAJCXXBS-UHFFFAOYSA-N;NA;InChIKey=OUDFNZMQXZILJD-UHFFFAOYSA-N;NA 155.0083 112.7 4;4;4;4;4;4 155.0083_289 1721537.8 1190795.8 1733521.3 1836543.7 1659314.7 1144677.5 1662438.2 1730453.7 872429.2 1588536.1 1099205.2 1697348.6 1450262.4 1187829.9 882852.3 690963.1 1297952 1308116.8 1218655.1 1247534.6 1302400.9 979375 1168395.3 1157095.6 1394686.4 1607060.9 1609956.7 1462987.8 1747633.1 1625600.4 1216808.8 1625144.3 1684991.6 1579154.9 1296408 1851084.3 1653114 1808732.1 827468.9 1613277.3 1515269.4 1374943.8 1875821.7 1459053.2 1783721.6 1568554 1555357.8 1825567.6 1858099.6 1854889.4 1093564.7 1128792 801144.1 1684567.5 1745961 1248470.2 1875579.2 1297446.5 1744655.6 1187058.2 1389343 1309329.6 1515501.7 1318166.7 1156695.7 1752330.3 1622578.1 1231295 1270930.9 1417899.7 1573959.7 1688395.9 1224382.3 1623436.9 1727935.1 1785079.4 1916751.3 1419612 1825272.9 1863540.7 887602.4 1821193.8 1874679.8 1351520.3 1571328.3 505129.9 1338765.3 1485159.6 1622347.5 1479794.3 1462636.3 1407427.8 1324902.5 1805342.1 1913926.7 1316857 1071698.9 1124340.2 1222129.1 1397709.2 1430347 1102543 1472577.4 1516130.5 758440 1358484 1437511.6 1692196.9 1795165.4 1417083.3 1472174.1 1486785.4 1078857.9 1713355.8 1378964.4 1645708.3 1018050.6 1488024.2 1422224 1408154.1 1501394.8 1390850.1 2066834.1 1605130.6 1758013.5 1118453.7 686020.6 1435351.4 1296622.6 1696224.5 1481143.5 1468249.9 1887491.5 1150249.3 1367677.8 1195530.4 1373029.6 901297.1 1473164.1 1089406.3 1991495.5 688549.3 1990506.5 1441709.5 1596601.7 1568764.1 1398985.9 1587166.8 1515948 1402976.3 1384024.7 1876731.4 1004243.3 1840974.6 923057.5 1688608 1441269.5 1055699.1 1794307.7 1899173.3 1507279.8 1536560.8 1206803.6 1787972.1 1231031.7 2061590.8 1536362.3 1080891.6 1394861.5 1169659.5 1275136.1 1433112.9 939510.5 755617.6 1575718.1 1216220.9 2078594.4 842812.7 1553564.1 1499619.1 1635450.3 1451182 1271190.6 1920775.3 1438583.6 1741850.8 1561819.2 1396691.4 1428054.3 1456478.3 1391605 1593215.9 1413278.2 1831546.6 1499009.1 1150344.7 1390184.1 1323930 1591725.3 1306436.2 1497113.2 1724584.7 1730333.7 1674243.8 1427237.1 1717534 1658554.4 1352334.2 1284369.6 1588862.1 1404664.3 1578988 1240220.9 1547299.9 781628.7 1574841.3 1566473.8 1837699.1 425568.1 1685836.9 1367265.3 1112275.9 1563718.5 1293825.2 1650022.1 1077131 1264778.4 1590574.4 1733973.5 1658307.8 1503303.3 1307098.9 1706023.5 1788039.1 1004013.2 1638794.4 1107192.3 1353344.7 1857960.8 1000227.7 1834605.4 1018304.8 1110991.3 1475045.1 1752922.2 1471089.2 1700822.2 155.0083_289 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+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=YCIMNLLNPGFGHC-UHFFFAOYSA-N;InChIKey=QIGBRXMKCJKVMJ-UHFFFAOYSA-N;InChIKey=GHMLBKRAJCXXBS-UHFFFAOYSA-N;NA;InChIKey=OUDFNZMQXZILJD-UHFFFAOYSA-N;NA 155.0083 289 4;4;4;4;4;4 155.0427_82.4 13459784.5 5638823.5 5392374.2 5186747.7 12926025.4 15857362.2 15265816 12266861.6 19386798.1 14399282.9 14647434.1 14792997.1 13472780.8 14619571.4 17700908.7 14741924.5 12509561.1 14450272.6 13539979.4 14578751.6 14662054.3 18933579.3 14224162.1 11131348.1 14497803.4 5316941.1 4911498.3 15100905.8 19144135.5 13631838.5 13460049 14414164.7 11034942.2 11784231.2 16028765.1 10860389.4 10969591.7 12731637.6 15575442.1 13016614.9 13245953.8 13787341.7 17762062.2 13031714.9 14759168.4 16739210.3 16256121.8 13738357.6 4450250 4233740.9 4510015.6 5458868.7 5539334 5618729.9 11832538.2 15631966.1 15600242.2 15626326.3 13650148.3 18571860.7 14892739.7 12550620.1 16948700.1 12515385 14890462.4 15592209.9 13596726.3 14161710.1 14975276.5 14273972.6 11539237.8 15212070.3 17958968.5 16835908.1 5329372.9 5509703.5 12074112.7 19947775 13471698 13067380.4 12569927.5 13370665.8 18257423.5 14161338.8 14640629 13194813.9 13538115 13389843 16935097 11256277.1 17444872.5 11692796.9 16553289.1 16006073.4 13418148.8 13063562.5 14576472.7 4752444.1 4463743 5033210.1 5012447.9 4546106.2 4586174.1 12617333.5 13139940.6 12016777.9 12989019.6 14341504.3 12071092.6 14164194.1 15944181.5 15687320.5 16113760.7 15609957.4 11025665.7 14316945 11751652.9 7807062.7 14398945 13199763.8 16755773.7 10735731.6 13122640.5 4393445.6 14438027.6 15423951.4 22330501.2 13135855.5 8376559.2 13530753.6 12930209.8 14481767.5 16621682.6 16070584.7 13015233.4 15003443.2 12228695.4 0 15052234.9 11622087.1 13971174.9 14151473.8 18112951.1 14083453.4 14959476.3 22215085.6 7157467.4 6937009.2 9149268.1 5604161.8 8836969.9 2138497.6 11559949.4 11041652.6 13431152.7 9748526.2 12450822.4 10141131.4 8901878.1 16572836.3 13421965.5 14540086.1 8504175 12321129.4 14435873.4 18713182.5 13791493.4 16592345.8 15135613.5 15554146.3 13343285.8 18463620.8 15397945.8 6265500.4 3142474.9 11737748.2 10058025.4 19913647 15084899.2 14682341.7 16379031.1 14292877.2 14952900.6 13757669.5 15410669 13266261.2 14683791.1 15814268.4 16465984 12743258.3 15227800.4 13395195.6 13395301.6 15506807 13350199.3 15810973.6 6980028 7066473.2 5596841.1 5619333.3 4985559.6 4851102.9 12890840.6 15761584 12797317.4 14280628.6 17668649.1 16243203.6 14559661.7 10943536.1 17273073.5 17382531.2 15422966.9 14403819.3 12659701.6 15026647.6 14249064.6 16363863.6 13273184.4 13515316.2 16353675.2 18402083.2 6047319.5 5491813.4 16034853.6 12037393.8 13936356.8 11987485.7 13906706.5 16311170.1 16053460.2 18697580.9 13324198.5 11806248.3 0 13980451.4 13982169.7 12562976.8 10124091.4 15200670.1 15172274.2 12594334.3 13829861.5 5000634.9 4560289.5 4929054.8 11878277.9 155.0427_82.4 C00152;C01043;C01905;C02037;C02642;C16438;C19258;C19301 L-Asparagine;2-Aminosuccinamic acid;N-Carbamoylsarcosine;D-Asparagine;Glycylglycine;N-Glycylglycine;3-Ureidopropionate;3-Ureidopropanoate;beta-Ureidopropionic acid;N-Carbamoyl-beta-alanine;Asparagine;Methylazoxymethanol acetate;N-Nitroso-N-methylurethane M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na Multiple InChIKey=DCXYFEDJOCDNAF-REOHCLBHSA-N;InChIKey=SREKYKXYSQMOIB-UHFFFAOYSA-N;InChIKey=DCXYFEDJOCDNAF-UWTATZPHSA-N;InChIKey=YMAWOPBAYDPSLA-UHFFFAOYSA-N;InChIKey=JSJWCHRYRHKBBW-UHFFFAOYSA-N;NA;NA;NA 155.0427 82.4 4;4;4;4;4;4;4;4 155.0621_67 8981029.8 1950434.3 5851482 1023453.9 1011737.3 10983207.3 1930981.9 1800125.2 1148457.8 0 3417269.5 6618924.6 11254826.6 1580028.2 1850070.7 9934821 1435657.1 3446817.7 4268215.9 2056488.9 2953997.9 765179.1 2267540.2 1382128.9 3646683.5 1866410.4 3913391 1848034 0 3701451.2 1494280.2 2491705.9 2924827 896626.8 2153953.7 2191047.1 7404847.1 1082122.9 2707556.6 3512099.1 1979104.2 918908.7 1703063.2 1016388.7 0 4817706.7 10059361.3 2141342.9 1543517.3 6108754 1834430.8 2797748.2 7333618.2 1575731.5 3144298 2542605.4 7192465.1 1206392.7 3785877.7 1108741.5 961418.9 2963368.7 2827014.4 2192396.6 932140.5 2865049.6 3979563.1 3318970 3876858.6 2783340.8 1995791.6 1718319.7 418282.4 15648379.9 1284868.1 6951496.1 1274201.7 10714898.3 4095688.9 2015561 6740925.7 2931903.7 4352245.8 2896971.1 1442822.9 3537868.6 916489.8 1472345.2 475000 2708666.2 2304537.4 0 3497356.1 7101361.4 3067153.1 1412198.4 1300112.6 2722188.7 1217440.6 2533006.5 2276700.3 1275695.4 2266388.2 2945145.5 2403966.7 2707658.9 9715566.5 1859767.4 6619495.3 1707913.4 2751913.3 1620771.5 4719474.2 1207500.3 2924152.9 718907.4 0 2002439.7 9029482 1445520.4 715891.9 5943391.4 1412402 3113149.6 2192652.7 2053884.3 3743788.6 7832328.8 3098204 1911692.1 2642644.1 3278452.8 2175020.9 1774738 2173141.2 1317968.1 1888187.7 0 1672451.1 2993297.3 1598828.4 839118.2 15209319.4 2029560.1 9348810.1 2543618.8 5889572.8 4590365.7 3044341.3 2728936.6 1780530.2 1235987.9 2702255.3 2534982.6 2971793.2 4516260.7 4375600.3 2144132.4 2894077 1709433 431075.9 2927387.9 2770544.9 2603602.7 1750412.9 192753.4 3557857.9 3162350.8 5613167.8 1659343.4 3208384 5767756.7 1183241.9 2173050.5 9025783.1 907261.7 2806561.1 4753716 5000469.8 11361714.9 2075601.4 520714.7 4570085.7 1368237.6 2966126.3 2435643.6 349979.6 668798.5 850738.7 3460583.2 8934122.1 2314795.2 2233166 3958634.4 0 10984457.4 2176046.8 1746408.1 2970330.9 3035978.5 3057806.6 8375221.4 2910509.7 2181835.5 3101577.6 1485581.7 2068836.2 2153562.8 3321439 731476.6 5835083.8 3918194.2 11953630.8 2159391.8 8356547.5 1837937.9 2883085.8 559353.9 2342844.9 2051484.2 2935075.9 2251853.1 1128089.8 1312829.6 2289462.1 721107.8 2183719 1793892.6 2759444.3 8961757.1 4664310.9 2545879.5 1188376.5 2500893.1 0 691914.1 8091737.5 1815072.7 4229736.5 1598904 2658917 1804301.7 3243374.6 1124923 1557598.5 2235503.1 11221201.4 155.0621_67 C17204;C18675 Indole-3-acetaldoxime N-oxide;IAOx N-oxide;Fluoroacetamide M+H-2H2O;2M+H Multiple NA;NA 155.0621 67 4;4 155.0656_99.3 1127161.4 1503402.8 1228573.2 1603440 1383052.5 580761.6 619262.5 2644210.8 971106.1 745049 1578703.2 889505.4 578661.2 1661160.4 683646.4 655344 609818.9 722517.8 1142918.9 543396.5 706103.9 1943182.1 668964.7 700069.3 767061.7 1291796.8 1220881.3 495723.4 866747.2 1629315 686572.5 624648.8 760016.2 757911.2 1039356.8 692752.1 1599790.6 706000.6 612469.3 648969.3 768477.9 996134.9 773122.7 1128675.9 1234675.8 1222948.7 1383657.1 1255319.6 859002.9 930771.2 2798868.5 3092935.6 1952401.8 2407285.5 596765 827974.7 907825.3 1015474.6 813999.5 817506.3 930906.8 825032.7 1027930.9 897065.9 1078550.2 1063608.7 765168.7 943889.4 1002551.7 1170842 711733.1 622638.5 731066.6 916014.1 1418228.8 2004832.2 897699.3 1309745.1 885171.5 989680 933668.4 1429061.9 1472771.3 972419.8 671290.2 771102.8 803638.8 774795.8 873319.7 577603.8 824306.6 723000.7 502946.7 577780 904329.1 768771.8 780040 1272508 1388982.7 2060714.2 2039294 1660731.8 1441654 2027298.9 811677.8 832303 957773.8 766929.1 787680.1 905540.9 1156771.8 1043448.4 1019183.4 941941.6 1056876.2 862464.4 682375.3 698871.3 635441.5 623602 808341.2 904936 867897.4 1686729.5 919424.9 947323.4 1287286.4 857929.5 632733.5 721408.8 548028.8 680487.6 837177.9 598251.4 604535.9 675738.2 608777.1 0 1076683.2 1438721.5 995432 790747.8 1024338.8 738610.9 970604.1 1093079.7 2050729.1 1661637.4 3200856.9 1541663.4 1484626.4 1014516 432509.4 799650.3 919305.3 1582628.5 911259 715187.8 759884 686801 1448698.6 759690.9 1115089.6 1242126.4 1182682.4 1286559.1 1041826.8 799435.9 688349.8 1181304.1 605075.8 780693.1 3539029.8 913565.3 1225016 458027.1 659489.3 825948.2 690902.3 2379653.9 902558.6 1500167.2 624121.2 934536.9 1176416.4 828224.7 952384.2 1431866.8 834180.8 1048362.4 914911.7 723921 882530.4 734978.9 807448.5 781700.2 1480952.2 1102547.9 1514187.2 1895005.7 1133312.7 1682749.5 942607.9 1041539.5 816768.4 791449.5 586580.3 743102.8 940492.2 855057.7 979646.9 668386.7 2418017.5 1104476.8 943201.4 852429.7 837410.9 1058215.6 530716.5 906761.6 1032122.4 3054539.2 1957206.1 1898873.6 924260.4 972498.5 849732 846396.9 627695.7 685522.4 815451.8 772090.9 654506.7 1081169.4 0 952631.8 676620.6 1220888.5 653064.9 882826.4 925136.2 1231918.6 764450.4 1209830.6 827480 1225464.7 683624.1 155.0656_99.3 C01678;C06831;C11015;C11446;C13773;C18645;C18856;C18869;C19214 Cysteamine;2-Aminoethanethiol;beta-Aminoethanethiol;beta-Mercaptoethylamine;Mercaptamine;Thioethanolamine;Dithranol;Anthralin;Aldicarb;4-Dihydroxyethyl-89-epoxy-enediyne;11-Diethyl-2-hydroxy-2-nitrosohydrazine;D-NONOate;Butocarboxim;Flurecol;Naptalam;N-1-Naphthylphthalamic acid;Citrus Red No2;Citrus Red 2 2M+H;M+2ACN+2H;M+H-2H2O;M+2ACN+2H;M+Na;M+H-2H2O;M+2ACN+2H;M+H+NH4;M+2H Multiple InChIKey=UFULAYFCSOUIOV-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;InChIKey=GJUABKCEXOMRPQ-FMQUCBEESA-N 155.0656 99.3 4;4;4;4;4;4;4;4;4 155.0694_46.8 15358560.4 5317655.3 6276594.1 6659768 14715331.1 8395667.9 8009889.1 8175867.9 10142685.3 11750904.1 8525155.9 8443768.2 11095943.6 9267223.6 8155966.4 8965621 16210875 8414245.2 7360344.9 8600549.3 8444177.8 10050955.4 8278804.4 8161786.6 7830879.1 5048822.1 5492753 7623132.8 11023493.2 7388683.9 17189351.7 7828342.2 7980267.6 8553609.9 7078939.3 8640138.2 8308270.5 8252473.7 7863339.9 10487040.7 14484837.2 7344089 9140990.5 14114409.1 19675035.8 11379256.1 15506503.3 15923195.8 6041610.7 5727702.6 9123551.9 3371865.6 4350855 1359976.5 11237276 10088982.1 12120348.7 11556730.3 11237932.7 10862766.2 8635524.8 10530529.1 9799961.5 12614861.7 9457335 11317312.1 9451404.6 11840925.5 12502938.5 9793311.3 9801056.4 9864873.7 10920965.6 11188904.9 4302208.9 3389355.5 12366730.1 12835524.8 12274641.6 11453847.5 12095770.3 11362876.6 8486952.3 10634117.7 11958103.9 9024848.3 11577625 13625790.1 9686136.1 9510686.8 9063282.2 12292175.5 8729086.2 8866747.1 11730486.3 9985252.5 11561277.3 3935438.1 3291932.5 3067425.8 5432233.6 5943418.5 5739065.4 6425742.2 9866315.5 10158119.9 14110273.6 10242082.8 9730474.1 16256408 9093587.2 18674864.2 9253270.4 10241368.3 9456286 9764908.4 9539070.8 9601615.7 8834550.9 8973619.8 9859347.3 9073527.7 8605179.3 5894884.2 9353918.7 10033554.3 5554311 9753932.4 9256554.4 19223424.1 8775738.4 9175812.1 9292398.9 19788408.9 10581392.5 8319009.9 13077261.4 7528663.7 8322214.1 17149866.1 11805167.2 8247455.7 12416237.5 12155110.1 8575652.6 8297957.8 6707600.7 7148219 7433316.9 4595081.2 7537307.3 3415338 6765699.3 7088882.6 6915546 2732182.7 11233526 11235171.7 13731170.2 10323679.7 8920453.7 10779492.3 11381330.1 10101738.7 7774459.7 7600440.9 10889840.5 10567984.1 5366727.8 10591230.3 11554443.3 10155629.8 9280799.4 6765148.8 3730656.7 11367539 12972197.5 8461998.9 9217411.6 10429389.4 11563955.4 10804453.3 9865256.2 13635875.4 12139508.8 11865090 17541230.9 10472850.6 11836409 10837887.5 11527637.5 11666426.1 14949680.9 10607361.9 13909486.4 8468735.7 5985062.4 4940766.9 3662316.2 5117668.4 5457097.9 5211756.5 11283260.7 8434432.7 10776203.9 13764831.9 10237364.2 11366267.7 9928716.9 13385697.4 10812614.7 11310442.9 6860754.7 10687338.8 10935935.4 10718758.6 10131947.9 10409617.5 11163010.9 10291386.7 11369112.7 9363485.5 5672885.7 5118278.1 12852224.6 10945778.9 10040203.4 11326204.2 13594422.9 12454949.2 11395391.9 7749315.6 10194397.4 11910596.3 1095158.9 11483210.3 10706964.5 7255044.9 9484390.1 9932673.4 10218191.3 8908533.9 14090051.8 3600018.3 4317723.5 3281168.5 12768733.5 155.0694_46.8 C06317;C10787 Vanillyl alcohol;4-Hydroxy-3-methoxy-benzenemethanol;4-Hydroxy-3-methoxybenzyl alcohol;4-Hydroxy-3-methoxybenzenemethanol;26-Dimethoxyphenol;Pyrogallol 13-dimethyl ether M+H;M+H Multiple InChIKey=ZENOXNGFMSCLLL-UHFFFAOYSA-N;InChIKey=KLIDCXVFHGNTTM-UHFFFAOYSA-N 155.0694 46.8 3;3 155.0703_219.4 631238.5 1879285.3 1824077.6 786376.4 1964612.7 2210100 1365951.6 2169993.4 769424.7 806873.2 1510698.3 480413.3 1053115.4 777257.9 1980481.5 1853541.5 1475953.3 1545406.7 1089280.4 927642.8 1053595.9 1013313.8 1722422.7 1214354.4 974984.8 1949893.1 641385.8 1285282.8 902093.2 1106045.6 773029.6 761204 1299235.6 926966.1 1897374.4 1326922.9 1160363.2 901279.5 890554.1 717943.9 781480.2 1188286.2 754040.5 1262557.2 1614176 1093813.2 1178652.7 682727.2 896638 721268.6 528195.7 1917399.2 1324091.9 2516247.9 844616.1 664129.1 1142626.9 1531944.9 1283799.2 738031 1116708.6 1500595.7 1261309.8 574984.2 802741.2 1333884.1 1154200.7 1650484.3 846366.1 1019375.5 1623503 756592.1 659858.6 1325655.7 1494591.7 1985017.3 1045186.5 1161878.3 1099491.8 1340844.3 1375931.8 467034.1 413853.4 1243807.8 1106892 366858.2 711258.7 933269.3 668537.8 906803.9 1992970.7 801123.2 1118231.2 877736.9 0 1468965.5 537241.1 1490791.9 1985304.9 1176163.8 1891902.3 1616188.5 2381526.1 1240770.7 860296.2 631239.7 1586918.6 1556404.8 2004280.4 773478.5 800180 1585872.3 1294985.8 637059.2 334468.4 1389516.5 856360.6 1281139.1 1282629.5 1334128.2 759987.2 1014500.6 860867.9 1215619.7 1434924.7 645417.5 510460.4 791735.5 869499.7 921697.9 569167.5 1026804.3 735392.5 1321949.1 66323 1260920.2 1043831.3 2076619.9 1488995.1 0 1060218.9 860438.8 1134536.6 761095.2 1190584.7 1231664.4 1364821.3 1277922.7 1137942.4 1177400.9 1059921.2 1413507.2 0 1383363.5 1052486.2 1549912.5 934963.6 678030.9 420963.4 714542.5 965661.9 0 1332943 0 1399963.9 2011683.9 1551762.7 0 923107.8 0 0 0 747531.3 1261493.1 1137249.5 0 0 881999.6 1869386.3 1170633.4 0 0 1099983.2 0 1756897.2 557378.7 995228.2 0 1227850.1 0 801471.4 0 0 1713416.3 175448.6 845591.3 508964.4 1329536.9 928580.8 1195648.3 712324.9 859730 1032222.7 984895.5 0 0 1161403.4 915361.9 955553.4 0 1413646.5 926712.3 864019.2 0 913413.5 0 831000.1 862723.7 0 2169881.5 0 1488399.3 1190882.8 1731754.3 634914.9 1195658.3 0 0 716333.1 0 0 1319857.8 0 0 1580434.5 529298.9 0 497724.9 1751880.7 0 864344.9 1395772.2 851393.9 2079335.3 382714.3 1815764.2 555344.7 155.0703_219.4 C06317;C10787 Vanillyl alcohol;4-Hydroxy-3-methoxy-benzenemethanol;4-Hydroxy-3-methoxybenzyl alcohol;4-Hydroxy-3-methoxybenzenemethanol;26-Dimethoxyphenol;Pyrogallol 13-dimethyl ether M+H;M+H Multiple InChIKey=ZENOXNGFMSCLLL-UHFFFAOYSA-N;InChIKey=KLIDCXVFHGNTTM-UHFFFAOYSA-N 155.0703 219.4 3;3 155.0751_53 5480442.1 1710919.4 2255254.4 2222884.1 5370935.5 2961348.2 2731268.4 2912277.6 2486486.2 2892108.8 2743943.4 2963139.2 4005597.7 3290353.2 2898554.8 3078877.1 2742810.7 2881280.3 2462934.4 2835877.8 2939977.9 2880778.5 2933980.3 2979374 2695948.7 1713187.3 1735096 2501447.4 2836872.1 2693504.9 3135075.1 2893834.9 2586164.3 2972793.8 2283608.1 3068752 2915709.6 2998725.8 2890100.3 3639443.7 4240802.8 2561354.9 3075658.8 5046983.8 5082830.9 4231723.3 5458907 5625235.8 1999109.8 1971933.1 3015587.5 923592.1 1436551.7 1164792.7 3928271.2 3552762.7 3777958.7 3789823.6 3776862.7 3668768.9 3334068.8 2986031.7 3177657.5 4021378.4 3021887.2 3304349.3 3265386.1 3506446.7 3718765.5 3081751.1 3603567.5 3228341.5 3720456.7 3377197.8 1230150.1 1222110.2 4094293.1 3670390.4 3830355.6 3551769.9 4184984.9 3912643.8 3000020.5 3754442.1 3894056.8 3042630 3651013.1 4070241.3 3092783.6 3015983.1 2955230.8 4010754.1 2665056.3 3107170.1 3586991 3529119.9 3564085 1392567.4 1600601.6 903800.4 1430061.6 1571724.4 1388448.2 1879465 3592603.4 3523467.1 3516412.6 3503435.1 3518721.2 3339393.2 3321970.2 3624178.7 3077143.7 3485058.5 3455191.2 3634009.5 3378566 3387496.1 3210119.5 3132352.4 3701981.1 3337387.3 3077413.9 1603433.3 3337992.7 3573441.6 2331879 3512626.1 3255100.6 3444464.4 3049027.5 3144338.1 3085923.3 3206272.3 3978511.3 3003746.6 3023066 3634314.2 2715651.4 7040660.4 4270031 2588973.9 4608875.3 4772730.6 3093930.1 3105270.8 1738305.1 1738975.9 1519030.6 1385269.3 2122383.5 1547353.9 2617459.6 2601101.4 2492745.6 1274510.8 3724152.4 3654281 4204381.4 3355993.8 2942755.6 3876361.5 3985091.3 3672166.5 2890969.4 2630220.6 3623685.2 3666215.4 1865077.3 3766361.7 3911543.9 3504043.3 3068176.4 1713714.1 1347917.8 3997531.8 3908832 2749783 2971687.2 3581271.9 3642245.5 3817311.1 3536637.1 4384452.2 3865376.7 4074174 3569452.8 3527102.2 3820869.7 3766255.5 3810242.1 3943444.3 4930457.5 3619203 2970560.6 2781400.9 1622741.7 1351453.9 1131889.5 1304614.3 1435827.8 1555338.3 3024526.5 2637705.3 3258467.3 3725272.5 3059105.9 3680377.5 3344720.7 4298117.8 3485222.4 3406735.6 2058574.9 3795858 3926018.3 3567355.8 3426916.7 3330550.4 3709014.4 3298854.6 3826344.3 3073854.8 2083182.9 1873467.1 4056600 3727133.6 3316616.7 4015521.8 4665582.7 4249150.9 3552923.4 2424775.9 3365605.6 3952160.1 0 3693959.3 3723210.1 2525182.3 3009941.2 3578161.4 3188817.1 2516990 3764629.9 1156030.8 1345934.3 1170954.6 4383660.8 155.0751_53 C18980 Dimefox M+H Unique NA 155.0751 53 3 155.0791_91.7 6428780.7 9459426.5 5322054.7 5020196.6 6475811.9 5384701.2 6213088.1 3281207.7 5357576.2 3772388.8 5432343.8 4463040.1 3656065.8 3587506.4 4575083.4 3459713.1 4012535.7 7015486.7 7248904.1 5663306.7 5811668.4 6120048.4 5719712.5 3857640.8 5939642 4958720.2 5293885 15932676.5 9692064.7 5391544.2 4411825 4448786.5 4238644.2 3868716.3 6113999.7 3791243.8 3356654 4774837.1 4687946.2 4580122 2917914.4 4208148.7 3574212.1 4399160.8 4405599.5 6873048.4 5039474.5 4559902 4077264.3 3491073.1 10765968.9 10194993.4 5369639.9 5198443.1 3313562.7 3355631.9 4172395.2 4380262.3 3645888.6 6412906.2 7176240.5 9403970.6 3947766.9 3399553.4 7756770.7 7656279.7 4666252.2 6107314.8 4831729 6131097.7 7164442.5 5467486.6 7036571.4 7082448.2 5315887.8 5315136.2 3914724.2 9675997.8 6901937.2 9398702.5 6455933 11699567.6 8258725 2668526.6 4751172.1 4157296.2 4011861.5 3412652.2 6561295.1 3385424 6496368.5 3949716.5 8705484.6 4710926.9 1888066.3 4797234.9 6295340.6 2897501 2912741.5 9391700.5 10751113.7 4426229.5 4139738 4757349.4 6885609.7 6042002 7004789.5 5924760.1 4006245.7 9858566.1 5031444.6 7162013 5415726.1 6999649.2 6855619.8 8537938.9 3874710.3 2754049.5 4420215.2 3724116.4 3984874.7 3634590.4 4306995.6 3669169.9 3869083.3 6395036.1 10618410.4 4332308.6 4051073.1 5893793.2 3979010.5 6385063.3 4510604.8 6428881.2 3759191.1 6303873.6 5043028.4 4580684 4498568 3420265.9 3601818.1 9413007.8 5098888.3 2795708.3 4742527.8 10616373.6 7318330.3 7440139.2 12360020.7 12017619.4 4412532.3 708002.3 4086528.1 3156218.1 7914947.9 2479668.1 3210302.2 3820022.9 3109069.8 5677159.5 6279477.6 7150850.6 2832916.7 3637036.5 4222343.1 6192106.6 5182179.4 3371684.3 5804885.6 5178550.5 4864841.4 6595781.3 6047291.6 7833549.7 1672534.3 3376022.7 5764783.7 8554042.1 5153512.1 9058152.2 7892276 4713380.3 2743763 4072227.5 6824179.1 4732883.9 5873335.2 4809040.3 7114846.8 3527201.9 6015259.9 4939886.9 4831112.5 7323766.2 6063872.8 6403300.9 6690675.9 3765132.1 10611041.6 9310614 3808854 4084701.4 6826999 3625023.7 6836401.6 6354956.8 9348747.8 5898678.3 4748099.2 3698157.3 9505145.4 9146198.3 7475283.9 6222099.9 6277796.5 6478197.8 6203011.1 4317630.6 3714400 5564602.9 9657925.9 9249188.1 5085182.9 4749717.9 4109076.5 8044788.1 6686072.9 6200564.5 2390298.6 7509973.3 4273592.5 9118191.4 2875546.4 1887137.4 11036108.2 3253827.6 3943872.1 6964304.9 3289033.5 3694984.1 5559711.8 4316533.8 5658061.2 2491184.3 2377494.8 5562952.1 3967538.4 155.0791_91.7 C00077;C00515;C01602;C03943 L-Ornithine;(S)-25-Diaminovaleric acid;(S)-25-Diaminopentanoic acid;(S)-25-Diaminopentanoate;D-Ornithine;Ornithine;25-Diaminovaleric acid;25-Diaminopentanoic acid;25-Diaminopentanoate;(2R4S)-24-Diaminopentanoate;D-threo-24-Diaminopentanoate;24-Diaminopentanoate M+Na;M+Na;M+Na;M+Na Multiple InChIKey=AHLPHDHHMVZTML-BYPYZUCNSA-N;InChIKey=AHLPHDHHMVZTML-SCSAIBSYSA-N;InChIKey=AHLPHDHHMVZTML-UHFFFAOYNA-N;NA 155.0791 91.7 2;2;2;2 155.0815_57.5 5121949.1 1052092.3 1661781.5 1224735.5 3257712 1717361.5 1647996 4385655.4 1890922.7 812590.1 1332176.6 1609350.6 1565060.2 1210021 1230638.7 1401435.9 1474441.9 3760902 9884574.1 998817.9 960956.8 970241 1243126.1 1214042.5 1017394.5 1187076.9 950133.4 1534209.2 1459720 1331502.1 1358285.2 1460386 1401494.8 1117190.7 1157708.1 1210844 1138681.8 1096975.9 1092365.3 2024985.9 1371901.5 740707.8 1218018.1 2020753.3 1788802.1 2058997.9 2345157.4 1878774.8 1522028.9 1199937.9 4790052.6 3695737.3 4680514.6 5290800.1 507325.3 909096.4 587897.1 623218.7 1644122.4 2645413.8 1430793.4 1381588.3 2316323.3 929466.6 1605098.3 1451351.3 1419572 1123947.7 2696847.7 2119692.1 884633.5 2526629 953793 1570881.2 2882075.6 3537511.3 872905.4 2331551.5 1670684.8 1790155.7 3676570.2 3520038.2 3325830 1743446.7 775997 1011124.4 306512.4 787014.7 1059009 200174.6 641079.4 2556446.6 2351739.1 1093960.9 1967022.1 586829.1 2162351.4 1914745.7 1743938.8 3541276.5 2043476.2 3381640.9 2417778.8 621423.9 1654423.6 1136545.6 1692313.4 1347825.5 1389746.8 1966589 1670956.4 1717291.1 1538863.8 1635728.4 1737642.5 1326073.5 3610114.2 1069900 653441.4 706900.2 947675.4 1762006 645663.3 1035168.6 1005562.9 869985.4 831345.5 1150907.3 1102319.1 1150135.2 771447.3 1194380.5 1610387.3 1035989.7 1335664.1 747218.1 1147961.5 2248041.3 656251.3 3329946 2909249.4 1155719.2 3358372.3 3858538.7 1494464.2 1717295.2 3998158.1 5651062.3 7254375.4 1521776.1 4176352.6 265446.5 1904435.4 380162.3 1158053.1 394950.5 918198.4 584440.3 3079051.2 1295437.5 666291.1 1602772 1330825.3 405429.5 1038201.5 1195317 1025479.5 2283768.7 5959864.5 980402.8 1013586.4 1790504.4 808992.5 6516028.3 423949.2 6145247.3 2186313.9 1225834 1321344.6 2703673.8 3409615.4 1498418.9 1393653.8 2748937.1 3392324.6 1132316.3 1918265.9 2628996.8 1950705.5 1323035.9 1000218.7 1787546.9 1230800.8 1784403.9 1329713.9 1306176 1215458.3 481354 2254782.1 2620660.2 2339353.7 2092245.1 1375751.1 1406988.1 1705793.7 1385813 1741268.2 1469393.1 1463820.8 1654533.8 1536165.2 1431566.5 6113913.1 1587466.2 1743026.8 1674156.4 1412818.8 1462449.3 1434618.4 1929108.6 1448070.7 1493824.5 1695194.4 2145309.3 1619346.4 1449475 7742114.8 1406767.1 1428405.1 1575075.7 1307592.4 1486184.5 1153564.9 1318461 803159.8 1533281.6 9016897.1 1242960.8 1191915.9 1196735.8 1135069.6 1067215.1 1254293 1519481 1442278.1 1207742.1 1751065 155.0815_57.5 C00511;C00546;C00931;C01550;C13721;C19246;C19297;C19440 Acrylic acid;Propenoate;Acrylate;2-Propenoic acid;Vinylformic acid;Methylglyoxal;Pyruvaldehyde;Pyruvic aldehyde;2-Ketopropionaldehyde;2-Oxopropanal;Porphobilinogen;Agaritine;Cyanotriphenylborate;Glycidaldehyde;2-Oxiranecarboxaldehyde;Propiolactone;beta-Propiolactone;Malonaldehyde;Malondialdehyde M+2ACN+H;M+2ACN+H;M+2ACN+2H;M+ACN+2H;M+H+NH4;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple InChIKey=NIXOWILDQLNWCW-UHFFFAOYSA-N;InChIKey=AIJULSRZWUXGPQ-UHFFFAOYSA-N;InChIKey=QSHWIQZFGQKFMA-UHFFFAOYSA-N;NA;NA;NA;NA;InChIKey=WSMYVTOQOOLQHP-UHFFFAOYSA-N 155.0815 57.5 4;4;4;4;4;4;4;4 155.1067_24.4 5738081.1 3535541.5 2947585.9 2674133.8 2408710.8 4491318 3364864.6 3277712.7 1999316.6 4743101.5 3029335.1 2578040 2745210.6 2622263.7 2733651.8 1903056.9 2889162.2 3285065.4 2860661.2 3492953.3 2521066.6 2266748.7 2607236.4 2679137.4 2399272.9 2261389.8 2086955.7 3105995.2 2550266.3 3332204.3 1899003.3 1960957.5 2735113.3 2356620.8 2418958.6 2597207.1 2518997.5 2467587.4 2685280.7 2027454.2 2348803.4 2813595.6 2646571.1 2965503 4600814.3 3828297.2 2771890.2 3395507.3 2190257.2 1956745.1 2411312.7 2866401 2269746.6 2440810.7 3088821.7 2684647 2551351.6 2894298.2 2714760.7 3501704.5 2684294.1 1781473.5 2437371.9 2633683.3 2305059.4 1941420.8 3061300.4 3043030.4 2996997.5 3272669.6 1683279.9 2995789.5 3428930 3220045.8 1537105.1 2042019.8 2210218.1 2442419.4 3896945.4 3464162.8 3591992.7 3872948 1658138.7 2251580 2880905.6 1742852 3197817.8 2809221.4 2433662.1 3127223.1 2553220.3 3477274.7 2829312.4 2394002.2 1764305.3 3660512.8 5102418.7 1927986.4 1949199.9 3294271.3 3706323 2149373.2 2079201.7 3157763.3 3103489.4 3078724.8 1545574.8 3468804.3 2666371.5 2246667.8 2637178.3 2594790 2851971.2 4108660.4 2978617.1 3457189.3 4643535.8 1895880.7 3226059.9 2231492.4 1961858.6 1417704.4 3281146.9 1700655 1942059.2 3280443.5 1339996.1 3033504.7 3572356.6 2395141.3 2760686.4 3125893.2 2360148.1 2616818.3 2790108.3 1992158.7 2424448.6 2349815.1 3453892.3 2570916.7 2221743.5 2229355.4 2925204.7 3060345.4 3864665.5 2665982.9 1501933.2 1496494.7 2729481.8 1843019.5 1933042.1 2146234.4 2997603.8 2365060.6 2636644.7 2611645.4 2965855.6 3121366.4 2830128.8 1700656.1 2545138.8 2793915.3 2397558 3011982.9 2402896.3 2540005.2 2290131.6 2594922.2 5384579.8 2715249.4 2108431.7 2066828.1 1975118.7 1912228.2 1911631.7 2605253 1943044.6 2520433.3 2756760.9 2323244.4 6198128.1 2481732.9 2451141.5 2853898.9 3232393.1 3054482.5 3047505.6 2802381.9 2467232.5 3093503.8 3068380 3524957.8 3012227.5 2949767.7 2524213.8 2768617.4 2166096.2 1986391.9 2798423.9 2478964.3 1594126.5 1668343.2 2161997.6 5062568.5 1827654 2915898.6 3005527.1 2938613.2 2361644.5 2784699.3 2529186.6 2480025.5 3118318.1 2786969.7 2250969.9 2436338.7 2288617.6 2908738.3 3449719.5 3077228.6 2815292.3 2316421.9 1777454.6 2049753.7 5507345.7 2746969.2 3287557.8 3121810.4 3016293.5 3379192.5 2726532.1 3943887.9 2755655.1 2182989.5 2053708.8 2039298.7 3037193.2 2638795.5 2078014 2475454 2920091.5 2601626.6 3393397 1696567.3 1761719.9 3075266.4 2816567 155.1067_24.4 C09772 Boschnialactone M+H Multiple NA 155.1067 24.4 3 155.1067_283.8 9178240.6 7176636.9 3668078.3 4824968.4 5844926 4786754.4 5391162.3 4413913.2 5691329.3 5712228 4511644.8 5693671.2 2071934.7 2869991.9 1991637.6 5618128.5 3491513.8 4070470.4 4294792.6 3568797.9 4460245.5 4184238.8 3823975.2 5684647.4 3826849 2135501 2627150.3 4982667.2 2149192.1 4232896.7 5319719.9 2884808.3 4190214.4 5239889.6 2673712.5 5322104.8 2330389 3767802.4 2332015.5 4385110.4 4587757.5 2542006.7 2306509.9 4852648.1 3622646.4 4661589.8 5597999.9 3989498.3 1809048.3 2272900.2 2552357.8 4091219.2 1528831.9 4663405 3703814.6 3599682.2 2430261.5 6051706.6 3599696.8 4005209.8 694402.1 2955823.8 1320337.5 4411843.7 3635489.1 2654303.4 2957831.7 3198386.9 5893484.9 8789508.6 4957738.4 6044430 3272311.1 3305648.4 2489905.9 2869548.9 3963019 4346311.4 4722778.3 3683631.8 5671603.8 2544997.8 4852694.4 6115469.2 4604042.4 2297070 4189295.9 4066481.2 4234199.3 4890511.3 1443139.3 4515424.1 3943842.2 5417488.5 3110418.7 3660636.5 3869272.7 3088347.5 5823510.1 3858743.6 2961189.3 4524903.4 5998972.6 3942078.5 5129818.3 6494292.6 849015.6 5471046.6 4030584.4 2865892.9 4376293 3097281.2 2872758 3502281.1 4597076.7 5769919.9 4426779.2 3575447.3 3115808.6 3210540 3710643.8 4436938.3 4239957 835734 2978316.2 2672484.5 2809128.7 6192356.8 4463678.8 3673468.5 3024785 6473689.6 3613500.6 3341748.8 3434165.3 5656585.5 3163503.8 5668019.9 1450181.1 4826426.8 2753842.1 4131035.8 4521965.4 4110779.4 2194432.9 4639364.5 2666866.2 5299058.2 5620336.9 1645225.7 2181390.6 4629168.6 2253615 3298243.9 4496756.3 1134592.1 2431979.7 3790115.9 2536224.4 4330121.9 4706552.2 3766792.7 2679463.9 2566239 5065968 3716949.3 4996591.5 4027786.9 3950528.9 3445126.9 4250354.4 2012571.2 4062236.4 2737577.3 3166886.8 4092548.8 4003238 5007248.2 3360799.7 4279464.2 1954659.8 5622346.3 5128788.4 3553900.7 5532260.4 5527360.8 6634162 2274664.1 2725678.2 4460539.8 3070573.1 2797760.9 3247828.1 4656805.9 8902885.6 6521090.5 6408549.9 4692639.2 3263602.1 3073827.7 3694731.1 4699956.6 3367935.3 2219936.5 2999141.7 2398567.2 4432892.9 5949755.2 6095195.2 6339409.1 2959903.2 3708650.4 3683320.1 5021560.6 5773838.7 2537359.8 4410020 5664371.1 3883560 4882392.2 5842215.7 5083859.4 7661796.3 5317664.9 3026123.6 2279266.5 5410428.5 4110086.1 4586864.5 1477351.2 4273657.2 3152160.3 3267291.5 1084651.5 4164060 2262566.3 2946297 3210978.7 2455107.3 2312411.4 3191488.6 6316449.9 1680563 3824904.3 5063210.8 5388136 3542847.1 155.1067_283.8 C09772 Boschnialactone M+H Multiple NA 155.1067 283.8 3 155.1179_29.2 20466835.2 250754.7 165086.8 219598.9 1667080.3 2823740.4 2540824.5 4347300.8 3168759.3 2798931.1 180249 2858735.4 2024157.4 2686907 6455518.3 1952973 2676484.1 2328684.5 894786.2 2057376 13341701.9 2068751.5 2170426.4 458476.3 3294677.8 571711.5 783672.8 1034537.4 2211862.6 868828.9 2590231.7 4025472.7 821797 12015156.1 1095040.4 1086718.9 961638 3416445.4 3135376.1 2636029.5 2563770.6 2540237.2 6045640.2 1385866.7 2763689.3 2417518.2 2294120.7 2697793.1 985841.3 471997.7 708944.2 0 465752.4 1128183 7218456.3 2043416.9 8575338.5 10154069 2013144.7 2243129.7 2432069.5 524519.1 1956157.8 6425349.3 2254594.2 1466263.4 5247122.9 1840353.7 2650143.1 972562.7 246522 956427.3 1537560 1303047.7 0 618977.7 904347.9 1366050.5 1594891.7 1467217.6 14562944.6 1391657.3 0 1332461.3 5891171.2 5594945.1 5865181.8 2679909.9 2174717.7 975406.8 1604385.2 16870318.5 1800252.4 1381615.4 1717648.4 1983369.7 1788318.2 813097.8 313693 1405624.6 2588532.7 958237.3 1813892.6 2961378.1 14478977.5 16474386.7 1971993.1 2737827.9 1702909.8 2169843.1 1401795.9 11639931.3 1999972.8 1981135.4 912498.2 1966475.7 1581736.4 459148.2 2419652.6 1871459.8 2672531.4 650890.4 2886440.2 625500.2 2899371.4 2118655.9 3061150.6 2917883 1548570.3 1898409.4 1712745.5 971256.8 2214323.2 14238057 1685073.9 719052.2 1631374.7 361170.4 1602132.9 1450147.4 1570869.6 2104163.7 1738620.7 2389027.7 1483447.4 1229010 1608768.7 1166124.6 1399610 0 439999 1430203.4 2046772.6 1201560.2 2684816.1 1737049.2 1657132.7 2699291.4 2583422.3 1959030.9 1755444.9 2323192.1 505883.4 3078889.4 681056.6 5162158.9 1211611.9 2540737.4 1065756.9 1013842.9 1634679.7 3108793.9 2294741.2 993513 1399504.9 1498238.5 581848.1 2887463.9 1810743.9 3592954.3 1500951.9 2899749.4 2225581.7 2605456 2858171.1 3732521.3 20720106.7 2761334 1322958.5 1881807.8 2408260.6 4423920.7 2469690.8 3098232.9 16401660.9 3451248.2 1585156.8 0 1211368.6 460582 944956.7 956409.3 2467086 3982448.2 1493287.6 2853848.8 725946 2354614.5 6544051.8 538432.5 3094629.9 2313755.6 1940033.6 2068542.2 4418349.8 1078642 6906219.7 1405389.8 2065475.3 1934849.8 2422178.1 2237670 582641.8 746609.9 3578419 5373976.4 777953.5 4107218.6 1727023.8 1836880.8 1638361.8 1439007.7 2036600.9 1765742.3 5216052.8 1637830.6 2667105.3 5716083.5 246342.2 2531681.2 21519224.9 2049305 2720678.2 616384.6 653563.2 1311701.6 14030949.8 155.1179_29.2 C01412;C02845;C19237 Butanal;Butyraldehyde;Methyl ethyl ketone;Ethyl methyl ketone;2-Butanone;Butan-2-one;MEK;12-Epoxybutane;1-Butene oxide M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple InChIKey=ZTQSAGDEMFDKMZ-UHFFFAOYSA-N;InChIKey=ZWEHNKRNPOVVGH-UHFFFAOYSA-N;NA 155.1179 29.2 4;4;4 155.5048_116.5 68534007.8 225999322.5 216099753.5 219575721.8 110645229.3 86808937.8 102732102.5 125333622.1 111032180.6 101910950.4 101787608.1 110086356.1 101724650.1 93061947 99003158.4 85514150.2 81504727.3 83051972.7 98553565.2 98286920.1 101274346.1 82452818 75983563.9 86506296.4 82713360.2 241207136.1 219960474.6 89516584.9 84689851.2 65188273.4 101176053.7 70341882.7 103229681.7 99812035.8 78953931.9 112305021.2 102949462.1 103122723.8 111135782.7 66721776.2 71952174.4 62758516 76819771.7 83964590.6 100982796.3 95058730.1 109863277.3 91074090.1 182841310.3 189066683.2 324786449.2 262883445.6 274592010.3 276734570.6 92218817.9 82861795.2 97680782.9 98158946.1 76434631.5 91950423 86059937.2 83014304.6 84363780.7 96394656 86271769.3 91611600.5 78549638.7 91607026.9 85975541.8 93692064.5 91561876.4 92213184.4 98628279 92779610 232975221.6 229812807.4 85582369.8 91983333.7 95867837.3 92913006.8 94326552.8 88132064 87249454.8 97774571.6 90966595.9 95390457.9 96583435.4 93026894.6 92961888.8 87631079.2 83223455.1 95601651.5 100256227.5 80316575.4 95680136 102156634.2 99507504.7 194925466.7 193444586.7 251337150.5 278515696.2 211804905.4 203202075 84275493.6 89473840.8 103806446.8 97980884.9 107132456.9 78986725.4 91316327.6 90020233.1 97376891.7 97740091.2 94945962.6 85783190.4 98791419.1 98220116.2 101254160.4 100321599.4 93364718.2 87920478.6 98042125.6 86278450.9 210242232.7 96214989.2 93940672 101696126.1 96248121.5 102098146.5 99277059.9 92374877.1 99073240 95455987.1 93703582.3 93733213.3 89303839.3 94046061.9 118781402.6 92175711.7 93866314.2 91903092.5 96020699.3 101026844.4 94225745.3 93859350.6 86465286.2 211297390.4 210165016.3 361716937 228804706.9 221663645.1 133369695.8 75881036 100339216.6 79628809.6 73714158.1 78523965.4 111845769.3 103831617.5 75149911.1 83986907.4 82807584.3 83111762.7 99763520.9 71274271.9 77401754.1 86293625.3 99607565.4 95732742.3 73064313.9 107398698 93047623.7 95897666.4 287991607.8 153156091.9 112117465.4 113278506.6 112060850.2 110755543.8 96450290.3 111428617.1 117328118.4 102391457.4 99778596.9 104199829.4 104535057.1 96345487 102629396.3 94468180.8 80224468 97891396.4 102490757.5 111490962.5 96211167.1 80276439.1 87679509.1 153783336.3 164119863.6 330173915.5 281221982.2 226629993.2 195426387.9 90759250.8 56599665.1 100911509.4 107182285.4 82995221.2 71763103.5 67025273.5 77277347.3 82502635.6 73706090 58570237.1 87598220.8 90029086 82673804.8 96063540.3 94645789.6 94441888.1 105541078.3 96020281.6 92178736.3 281054245.6 272787424 94351199.9 94275514 85767000.8 96188342.1 101282658.3 98970445.4 93297605.9 94258148.4 105293565.4 105112438 116133623.7 102853652.6 107662881.8 102434858.1 104992479.7 84394680.5 99537503.1 70193286.8 107648910 178355376.2 163778957.7 203191047.5 105771218.9 155.5048_116.5 - - - - - 155.5048 116.5 4 155.5048_297.4 9848654.1 16035126.5 15570371.3 15996025.9 11915914.3 10987014.3 12105447.4 12809802 11742758.3 11818529.6 12167501.6 12341095.2 11706626.5 11727787.6 11799401.3 9566470 11943991.2 11681511.6 11827974.9 11783825.7 12724946.2 11649894.1 11963104.3 12283605.8 10821545.6 15528150 15517228.3 12544459.9 11709637.3 11367419.3 13073237.4 12273578.2 13585666.6 13890580.8 12114336.4 14269951.1 13896906.5 13826074.9 13582512.8 11885994.7 12809763.9 12012757.1 12766053.9 12691316.4 14323178.4 13608881.2 14431435.6 14080001.4 16201364.8 16167159.6 15533337.1 15867449.3 12915270.3 12917316.3 14578345.1 12351084.3 15720222.3 15254601.5 10994931.6 13443641.8 13043168.6 12599169.5 11364611.2 14795167.2 10189902.2 11062421.3 11601116.1 11306740.4 11054211.8 13733801.2 13068977.8 13767325.4 13090737.9 12414334.2 12355268.1 13332041.9 14188770.7 13337412.7 14293720.4 11926035.8 12748555.8 12544874.8 11422077.2 12998889.7 14728272.9 11855052.6 13194407.7 12818495.7 13167519.6 11372760.1 10508418.6 15497527.4 15237690.6 10839284.1 13146852.5 12148449.2 13582800.8 14410137.6 13963664.9 13355234.4 12407906.1 12372311.8 8983618 11232570.5 11286511.4 13111427.9 12066227.8 13108652.7 11340411.8 11509592 11575814 13127666.4 10595930.5 13317947.4 11715688.6 13958234.6 13191645.6 14333641.2 13235236.9 12198399.9 12942104.3 13460955 9003323.2 14023532.4 15154964.4 13439079.4 14100448.5 14783969.6 15849419.4 13739723.9 14731669.9 15662517.4 14054281.3 13499459.2 14733944.4 12328609.5 14554862.2 15384084.3 14117073.9 14422031.2 13495926.3 15003963.7 12902664.5 15998401.6 12366145.8 12207607.9 11565106 11327307.8 12666679.8 12678843.4 9543875.4 17051703.1 13548256.8 15247003.2 12516145.9 14464619.5 14228258.8 14678257.2 10903418.2 11041319.4 13887950.4 13910274.2 13540236.3 13093528.2 11713467.6 11703243 12889349.2 13591919 13841977.8 12837859.4 13875383.6 13358077.7 13730487.4 10564925.3 16719493.1 15055607.2 14071984.6 13079072.4 13657884.9 12535494 13820995.8 13813250.4 11899311.5 12861200 13700847.4 13000055.2 8474148.8 12106531.4 11625127.4 12155867.8 13098263.6 12363030.8 13071366.2 12478898.3 11206235.2 11557901.3 11585641.3 10141466.8 12664088.4 12523400.4 8289521.1 9796695 13414670.3 10305033 13659900 13268558.2 11166808.3 12684881.5 13213193.4 12933590.5 13439420.9 12121843.8 9794100 12030523.6 13488548.8 13141329.6 12745012.7 13525631.3 11814496.4 12126574.6 12655445.1 9760950.6 11756156.2 12337676.3 12707938.9 13745136 11136587.3 13114896.4 13851172.9 11652082.5 10819381.1 13049277.8 14479010.3 12546954.3 15872322 15837799.7 14355781.3 13766603.8 14010477.2 13786075.6 11744619.8 11938147 14001470.6 13932701.6 13412232.3 14407776.7 15408987.5 155.5048_297.4 - - - - - 155.5048 297.4 4 155.5566_84.4 0 0 348219.9 0 0 0 0 683683.8 0 1136723.1 0 722910.1 0 0 646850.5 924658.5 0 0 0 0 402315.3 0 474347.1 0 1216776.8 0 0 0 2343964.9 0 0 593156.7 1546796.5 0 889577.3 0 0 664783.7 1041010.5 0 0 0 711660.7 1054278.9 0 1084776.8 1701392.9 2393337.5 0 0 0 0 0 770687.2 560782.2 0 1078578.4 0 0 0 2039914.2 0 0 0 1974214.5 1736835.1 0 893141.4 783266.1 2998160.1 1366650.1 1248109.8 0 0 953869 577039.1 895290.3 1753503.4 1520726.8 1308829.6 0 1544220.2 1970251.3 0 0 577295.7 493186.5 0 745487.5 0 724061 0 601025.8 631048.4 572369.5 974169.7 1390126.4 0 0 741776.6 1159483.7 569919.4 448013.6 0 3027760.4 2000409.8 1617228 0 817076.1 1823111.4 987514.4 672114.5 0 989049.3 0 0 0 561608.3 717927.6 671568.9 1448287.9 726117.1 767081.8 0 0 643282 0 0 0 0 658781.4 0 0 859789.6 677955.5 837964.3 555843.1 0 758261.3 0 661726.3 636182 1061737.5 510391.3 0 1256746.5 931229 1223319.4 0 0 0 0 1431639.5 0 1042053.8 228704.6 392655.2 0 0 0 2384772.4 1237109.7 0 859414.9 844891 954369.2 581968.7 0 626987.3 870806.5 0 0 0 827402.8 0 989327.6 2942423.8 1359512.3 1001149.3 0 1433713.3 615557.7 916104.8 827628.9 999514.7 0 1001829.3 514134.9 0 1342938.1 1302357.1 822797.1 0 958683.4 817235.7 842355.6 802699.7 517619.2 0 0 313717.1 325447.2 1347076.5 0 2462511.6 0 1344363.7 1471876.9 0 0 0 0 666090.6 0 1110136.5 0 1602129.6 0 0 874057.8 0 1160811.2 498715.3 549087.5 0 0 0 0 0 1438573.8 580062.2 0 0 0 0 0 0 914082.1 0 0 683040.5 756138.8 579607.4 563442.7 1541867.2 0 0 155.5566_84.4 C00858;C05655;C06047;C06048;C10414;C10713;C11621;C12125;C15110;C15203 Formononetin;5-(2-Carboxyethyl)-46-dihydroxypicolinate;5-(beta-Carboxyethyl)-46-dihydroxypicolinate;Stizolobate;Stizolobic acid;Stizolobinate;Stizolobinic acid;Dalbergin;Lunamarine;Tectochrysin;Techtochrysin;Isoformononetin;4-Hydroxy-7-methoxyisoflavone;1-6-Hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-3-ylethanone;6-Hydroxy-2-(4-hydroxyphenyl)-3-benzofuranyl methyl ketone;6-Hydroxy-2-methoxyflavone;6-Hydroxy-2-(2-methoxyphenyl)-4H-1-benzopyran-4-one M+ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+ACN+2H;M+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H Multiple InChIKey=HKQYGTCOTHHOMP-UHFFFAOYSA-N;InChIKey=PAKGMMKOUIXEKV-UHFFFAOYSA-N;NA;NA;NA;NA;NA;InChIKey=LNIQZRIHAMVRJA-UHFFFAOYSA-N;NA;NA 155.5566 84.4 4;4;4;4;4;4;4;4;4;4 155.933_54.9 2600730.6 4303822.9 4295711.5 1237517.6 4387181.4 2654799.7 2033265.9 3683534 2058034.7 2097389.5 4204498.9 3041245.4 1820061.8 2052463.9 2027317.9 2057518.7 2366731.7 1998972.4 3733318.3 2182467.1 1936886.4 1084323.2 1776925.5 2484468.4 2267624.5 3972521.2 1206663.9 1365887.1 3509806.7 2834745 3634924.9 2452381.3 1691249.7 4765444.3 1882599.1 1602591 1985901.9 1733158.1 2015060.2 1698449.4 2525397.2 1647003.7 2043432.1 2560859.8 1833098.3 2070432.1 2809074.5 1335077.6 1423110.6 1107954.2 3988707.4 915390.5 0 2194039.8 2983746.3 2199448.5 2665636.2 2197049.1 2293991.1 3116784.7 1922912.1 2716085.7 1745088.2 2182374 1416230.6 3355943.8 3779655.9 1727894 0 3733264.6 2230899.4 1945579 2024129.9 1861140.9 1278461.1 808659.5 1644180.6 3318919.4 3965991.2 1922149.3 2053927.3 2324364.7 2329296.7 1890374.7 4879827.6 3139490.5 5510745.5 3006437.8 2022704.4 1729779.8 3017443.2 1914128.5 1389716.5 2014645.2 2376360.1 1850299.3 3004784.7 1271701 2698214.1 880069.8 0 6085667.1 1177054.2 0 1640740.8 1702555.7 2438281.3 2084785.2 2208461.4 2700309.2 1878071.8 1755024.9 0 0 1332809.7 2317057.5 3837446 1865720.6 2464237.2 2019850.6 2530981.8 1996007.6 2118659 1203340.1 2734412.4 2183648.1 0 3304651.4 1603601.2 1672081.2 2376846.8 0 1822577.2 2208180.1 1668457.9 3632849.6 2275976.6 0 2121621.7 2379810.1 2412026.5 3006773.2 5397948.1 2016365.2 2205579.8 2268063.6 0 1230603.8 3402006.4 0 1495781 1535533 6035374 3365582 1659100.5 2010404 1883646.4 2536785 1993503.5 0 4175738.1 1395697.2 1892209.9 2131377.1 3027126.1 3862397.7 2378601.9 2361851.9 1864092.7 2371899.1 1953223.9 2393102 2196599.9 1227569.8 1292584.6 3754640.4 2619475.7 1759685.4 1880972.9 0 1961942.8 5454282.7 1989637 1979825.7 2907780.2 1902619.8 2111558 2132465.2 1934537.9 3261474.1 2160513.9 2195328.6 2145302.8 1736566.4 2233015.7 3081714.2 0 0 1291062.9 2093140 2263493.9 0 2118053.1 2712105.4 2101675.1 0 1670270.5 2324761.9 2618791 6697798.8 2312216.2 2033224.4 3909958.6 2378212.2 1994352.5 4808592.7 1834200.7 1808347.9 2968317.2 2352766.9 2205994 2293538 1906115.9 1766644.1 1815191.4 2164120.2 2006594.5 1715148.2 1977803.2 1782352.5 1857102.9 1577935.6 1822919.2 1989915.4 0 1778570.5 2257008.3 2074612.7 2804214.5 2454934.4 2001102.5 2683926.7 2217715.7 4961492 1282598.7 0 0 155.933_54.9 - - - - - 155.933 54.9 4 155.9905_200.4 5989284.1 2517742.3 4551107.5 3127532.9 4051664.6 6724604.1 2673325.3 9311777.7 9645780.6 6719811.4 6372754.2 2439930.4 3632959.1 6438923 2378537.6 3787117.4 2691839.2 12763009 3317684.9 7695044.6 2301704.5 2405979.1 2715235.8 8716614.1 4354101.3 2646970.7 2443933.5 2316687.8 2488871.2 2284495.7 2101675.3 2185720.3 2088702.2 1694400.9 1798661.9 1983719.7 2525486.8 2156353.5 2670975.9 2332967.5 3138576.5 2130737.5 1649442.6 4637104.8 5743470.5 4157804.6 4155284.3 3522062.7 2202078.5 5502415.1 6068961.8 7469997.5 6937641.2 6697958.8 4408920.5 2617781.6 2563545.3 2183788.3 4167917.9 6912213.3 3183947.6 4124796.9 6461058.6 9105618.8 3134789.9 3437714.4 4092777.7 7652440.1 8295166.4 5314814.1 1590299.8 4070447.2 2241175.9 8847500.5 2623691.9 3954661.8 3128233.9 4377542.3 6585291 9675625.6 4799564.9 5245672.1 3312909.5 2597907.1 2058287.6 3844714.8 1756399.7 1493631.6 2719098.1 491314.2 5174201.8 2403010.8 2321951.8 1912603.1 2229773.7 1773761.5 8238214.2 1890527.7 1236909.4 1686001.6 2463956.8 6892140.4 10690687.1 1970344.7 2786923.1 2724497.8 3541746.8 2142599 2113341.1 3745510.7 8122588.8 4333455.8 6405763.4 3057431.8 4036237.5 3333751.2 1954781.9 1889393.2 5346998.9 3503300.1 1976607.5 3005054.8 2093826.5 1958798.7 2395041.4 8441983.8 2080851.3 2148744.3 2426237.2 3560334.9 1604879.3 2086123.6 8429666.2 5569355.6 2293633.4 1064171 1445680.4 6607452.4 1107813.8 4738286.8 2458074.4 1643414.5 5473020.8 1625760.9 1863190.3 6858976.6 7238880.6 6097270.8 6565444.3 5414872.8 5608669.1 433926.8 11661130.6 0 8073224.5 541838.4 5795722.3 910486.7 4928499.6 5907357.9 1608446 0 1025174.9 1348638.3 1068885.3 3952873 6931149.8 3100165.6 5907072.9 4961941.7 3025002.4 2114261.1 1828381.7 3628627.4 0 2911576.4 4022168.2 4727582 2147088.6 5412478.8 3602199.1 3063871.1 2472063.8 8276827.4 3921933.4 3071085.7 4369359.9 7380632.5 8073863.3 4212898.4 2846760.9 3900901.7 3305772.9 1860001.3 2279301.1 2700317.1 1999418 1245759 5996911.3 10770266.4 1443108.4 2855985.2 4852464.5 9012347.7 5174397.4 4674923.9 4925283.4 9032153.8 3264080.7 5559614.1 4984342.1 4184602.8 3996467.6 3913551.8 4149450.4 2763708.7 2798780.4 3177691.5 3144081 2055925 4856195.9 3897893.3 3283507.9 3156082.3 2855684.6 2721800.4 3899020.3 3438584.8 2561113.9 3950129.4 1659065.5 2160513.3 2134569.5 7584968.8 7525317.5 2804628.2 1796235.1 2626368.9 2003415.5 1167271.4 1933154.4 7064841.4 2039544.4 1419757.3 646034.4 0 0 155.9905_200.4 C19521 Semicarbazide hydrochloride M+2Na-H Unique NA 155.9905 200.4 4 155.9908_18.7 611334.7 523387.9 609724.2 545278.6 475132.5 421951 428979.1 430250.1 411060.8 479948.8 436849.3 467617.2 458104.1 383335.5 379138.6 327132.4 285671.7 283555.3 289817.4 224224.7 355070.1 66710.4 275576.4 323602.9 350703.9 485250.8 449381.2 418582.6 256241 350259 202575.1 315248 329685.3 362568 448401.3 240600.3 347225.7 380620.3 397049.2 389632.8 366675.7 304657.5 342942.3 357558.3 265060.9 383246.7 401481.1 271428.8 389074.8 494173.4 815955.8 311048.4 554404.4 632841.7 454211.5 391342 374696.9 335183.9 307426.5 423690.2 391572.1 735294.6 406472.9 404376.3 386787.2 460341.3 257885.8 367286.2 337508.5 370048 348174.5 273554.5 382141.5 403713.1 580404.9 870679 455210.1 410636.6 427721 379369.5 329575.3 398167.8 381022.9 355002.5 373483.9 325041.8 410365.5 369812.6 384551.8 161087.4 273601.2 333614.1 368437.7 419362.4 371459.4 341144 282784.5 362183.7 240703.8 285725.4 0 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50165950 60611736.4 13403721.9 24826769.2 5460500.3 13955938.2 15245107.3 4653689.4 15757933 20189729.6 65984518.4 36937693.1 67437701.8 13532128.2 21451788.8 29031897 26242117.4 149358874.8 126633303.1 100290368.1 39024873.4 11814051.5 24511024.1 26317876.3 22072192.3 44599876 16066295.8 24538654.5 42314980.7 20682098.4 33364819.8 19823256.8 16170888.8 21261519.6 11863345.6 28688268.6 28834876.9 12653009.9 20642710.8 15973969.7 110104916.7 144563686.3 314760712.2 317425226.5 173196364.9 155210986.2 20622910.2 14095154.7 25638776.7 27446883.3 10058497.1 30373805.9 49366033.3 26377796.6 17251292.4 21534538.7 12599169.6 26643520.9 23223245.8 17360498.6 13624126.5 26848676.3 17487642 31587674.4 71774345.8 38698514.5 142800485 119828610.3 11968339.3 61490824.7 16803629.7 27382773.7 26180316.6 22369154.1 37011319.9 9771385.4 19469035 27586270.9 14525103 18762019.9 29893208 18324891.1 22855229 29950116 63831294 3816305.8 8742507.7 21457565.8 39592268.7 106354931.3 103067893 319986103 182644567.1 88930169.5 75079082.5 28056025.4 34306185.7 31002332.2 29125253.8 42589696 36496211.6 32933087.1 37000389.3 30679979.5 39134826.1 46223269.5 34334660.8 33013058.3 35069244 26337464.7 29521367.2 29512411 25765326.4 37012791 24611670.6 93298689.5 32632452.2 27075970.9 68956395.5 34241802 29970733.2 36886617.7 26575956.8 45501533.8 45238530.4 37714349.9 32191013.8 33975947.2 26075613.5 42630427 26865222.7 28773710.6 34820540.4 38840685.6 37916760.4 29329016.8 39261918.1 33621292.1 138038687.2 121315702.9 496142173.6 342628212.7 120773005.2 67197580.1 29832470.7 30284801.5 23262114.1 15534245.6 9402014.4 29184088.5 32915747.7 23368671.8 32131254.5 32751704.5 14293727.8 28206467.7 33846014.2 26557709.5 34747945 9500702.5 21649894.8 15649499.7 23437198.8 22184179.6 35625036.6 168136050 78445315.2 26035702.2 33189542.5 37710575.7 45796214.3 54090791.2 39511337.3 40014976.1 11269765.9 31896174.9 9939659.9 30272228.7 31665790.3 48287387.8 45660809.7 23332424 29390494.1 30916391.9 39808855.3 26288599.2 37587194.9 27444392.5 161329170.2 114935156.2 340293498.7 333561365.9 155290571 122851675.8 38811978.4 6649485 36720549.8 27313434 10930403.2 16548782.5 31275108.4 42119354.6 35176525 13068553 48701731.9 34556663.6 37578069.2 21364727.8 39952214.1 25238088.9 17382480.4 19113013.5 29408594.8 28712439.2 128008426.4 151449449.7 20811221.1 32435963.5 21167496.4 16344547.1 4662633.1 28765649.5 22943684.8 71969380.8 20661649 5176668.4 45469500.1 29927528.5 32223832.5 17764560.6 32841660.2 27335289.6 19644963.2 15333932.5 19477806.4 122531084.1 101634603.7 293328153.8 22975336.3 156.0413_66.6 C01210;C04122;C04126 N-Methylethanolamine phosphate;D-1-Aminopropan-2-ol O-phosphate;(R)-1-Aminopropan-2-yl phosphate;L-1-Aminopropan-2-ol O-phosphate;(S)-1-Aminopropan-2-yl phosphate M+H;M+H;M+H Multiple NA;NA;NA 156.0413 66.6 3;3;3 156.0462_83.5 548338.9 0 0 0 0 1093779.7 0 0 0 0 0 1899652 0 980165.3 0 437131.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1496633.9 0 0 0 0 0 0 0 0 0 2480370.3 0 454322.2 0 0 0 0 0 0 0 0 0 0 0 949530.9 0 1647270.2 0 0 0 0 577850.3 0 1895404.4 0 1262469.9 0 0 0 0 0 0 0 0 0 3432744.2 0 0 720788.3 0 1544096.8 529665.1 0 0 1645323 946783.9 0 0 1479915.6 0 0 433580.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 542718.3 1495405.6 0 0 0 0 0 0 0 1572527.6 0 0 0 0 0 0 0 0 0 0 0 787690.1 0 0 0 511851.3 0 2674279.3 0 0 0 0 0 0 0 0 0 0 838986.9 2560275.8 582566.2 0 569252.4 0 1337020.3 596323.8 0 2931554.3 0 942231.3 0 0 0 0 813570.2 0 0 0 0 0 673606 0 0 0 0 593378.2 0 0 0 670516.3 0 0 0 0 0 0 0 852799.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 614337.6 0 0 0 0 0 896509.6 0 0 1762149.8 0 0 0 0 0 0 0 0 0 795008.1 2093752 0 0 0 0 0 0 0 1187136.7 0 0 1007818.7 0 0 0 0 156.0462_83.5 C03536;C19949 Pyrimidine 5-nucleotide;Acromelic acid A M+H+NH4;M+2H Multiple NA;NA 156.0462 83.5 4;4 156.0647_86.2 5460202.4 9508439.6 6864254.8 6614872.3 6822754.3 8570027.1 8392634.8 7718460.4 7544269.9 8082473 8236201.5 9678667.3 5759515.4 6673898.4 10507420 5640237.1 6352183.9 8402466.5 8593627.3 7332355.1 5185709.4 9295521.6 5945548.6 4979248.7 8150171.9 5791026.9 3503683.7 6207224.4 13305031.8 8945964.4 7319614.8 10001013.5 4920980.5 5984116.9 8967588.8 6416941.5 6766325.3 7845233.7 10167471.6 5462586.8 4938840.1 8100995.1 7120460.3 5839671.3 5680613.9 8998297.7 9291573.9 8868203.5 4178137.9 4264883.6 10144636.4 11563971.5 9187918.5 6718558.4 6717871.6 6425583 4041441.8 4951142.5 6465714.6 8860632.6 9181014.3 7832717.9 8114738.1 5395179.4 12771848.7 8311255.2 6690744.6 4048770.5 8549067.7 7978800.8 7621740.6 7120371.6 4517275.2 6836513.3 10005618.5 8504751.6 6463217.1 9808810 6706931.1 7747509.1 6260600.6 10639418.6 12063108.8 8287221.6 6288306.4 10034643 6212338.2 6720171.8 8120475.5 5237771.8 8457122.3 3923537.5 8350789.5 6820143.1 6655253.4 8522584.9 8240662.6 4476162.6 5878336.9 9538312.8 7723132.5 5663286.4 5251632.2 7902252.8 7853934.9 5752549.5 9414747.8 5964733.9 7896666.9 11660542.2 7302899.9 6870871.9 9595403 9092383.8 7721558.8 6618344.6 6629230.8 5420494.7 5626662.8 6601943.4 6315596.9 5827474.3 7948506.9 5682834.4 6445457.6 6132140.3 7813250.4 6669827.8 5984119.1 7718066.4 7356020.4 7178676.1 7674991.3 7604444.9 8475427.4 8142485.7 7348604 8960683.1 8332591.1 8463259.7 5965205.5 6662147.7 6673366.2 6036721 9849797.5 10162722 11490820.8 7064119.5 17819772 8793779.5 9762001.9 2558657.7 9912135.4 4684839.1 6398514 5145092.9 5375103.9 4524345.1 4894601.2 7171239.2 6974042.7 8929777.1 6389922.1 6659737.7 5965212 10130306.9 6122322 8001451.7 8244988.5 7819777.4 7909021.4 8196447.1 6003362.9 8073873.9 2086758.2 7137386.1 7497153.9 9831226.2 7409515.4 12022199.5 9164462.6 8043577.6 8135977.5 7723512.7 7356900.9 7808172.4 8029982.7 6624424 8268713 7455320.6 8167475 8248890.5 7635738.8 9672292.5 13514921.6 8315993.4 9064066.2 5224230 3646347.3 9634062.7 4663821.6 6342601.1 9044741 5942803.2 9745651.3 7943911.8 11624277.8 9882529.9 8105119 7266556.6 7566846.1 6448691.7 8893961.9 7046856.1 7180461.7 7486906.3 8999194.5 6938578.7 10269288.2 8596397.2 9069069.1 9208389.4 8186903.9 6875350.8 6336278.7 11056685 8193945.9 8271920.4 6832332.8 7928339.5 6051294.6 8354703.7 6150028.4 4983941.1 16117043.6 6350099.2 6110453.2 8802842.3 4816080.2 7975065.2 7724414.8 7688667.8 6030080.9 5041387.1 3440719.1 5229078.5 6696892 156.0647_86.2 C17367;C19830;C19831 (3S5S)-Carbapenam-3-carboxylic acid;(3S5S)-Carbapenam-3-carboxylate;(5S6S)-6-Amino-5-hydroxycyclohexa-13-diene-1-carboxyate;trans-23-Dihydro-3-hydroxyanthranilate;trans-23-Dihydro-3-hydroxyanthranilic acid;DHHA;(1R6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate M+H;M+H;M+H Multiple NA;NA;NA 156.0647 86.2 3;3;3 156.0722_53.2 365334939.5 129147260.9 159980440.6 160240738.1 348983523.2 193661733.6 195004782.9 197211953 181636594 195668706.4 180693660.1 197577265.9 255858210.8 211258287.3 191329794.7 203637704.5 197075020.8 193256923.2 168655773.2 189561228 198156200.6 193575191.3 198881670.3 192484791.8 194603331 132148748.4 130368183.3 174027799.1 196769108.4 179395904.6 208827052.3 194989213.9 184264950.3 202034584.7 167652380.7 202678655.5 194065199.8 200185176.1 186527759.4 242194641.5 280502212.7 177394934 206371080 343474091.5 339476978.7 277967432.6 359428438.2 368207243.3 138124333.2 141064426.4 207900875.9 96672476 103003847.9 105467125.9 263345087 242170892.5 270291871.5 254426450.5 260874636.5 239317530.8 210133738.6 212664817.1 214171022 265933205.1 208942660.6 215123031.1 214707728.8 246433199 258758976 229641323.3 229881782.7 206609338.3 252338964.7 231325952.4 99640280.6 106974546.9 279404370.7 252550747.2 246620785.6 236473239.4 254398200 260923003.8 231857716.8 250202860 271120898.5 202267572.7 247781224.5 247325875.6 210813386.5 203112289.2 202988001.8 261593481.7 174648077.4 200775763.6 240411581.2 226086706.2 242109389.2 92272921.4 92836971.8 81052777.9 116964345.3 115587063.6 112441867.9 131150090.9 230801506.9 245994461.9 236630202.4 223616716.5 228546819.2 221052021.7 229541435.1 244969749.2 208280700.8 235069942 224281856.4 240388442.9 226347557.1 229071169.4 200266159.9 207003242.1 235413700.7 209744171.7 207499385.9 121766627.3 221034244.8 232691418.7 125516840.6 228483287.7 219321074 236815778.4 202525255.7 212173922.4 222523144.1 222962787 253993230.6 196328526.7 206188215.6 243099683.7 190752183.2 480175395.5 307340463.2 183346011.9 310884101.5 307446592.8 213644352.3 208205847.5 140125447.2 152445602.2 151525879.7 130055806.2 162035824.4 103881461.5 167041389.4 156727695.8 185340270.9 82500777.4 250738003.9 242537898.3 267906813.8 231792891.7 204849580.9 250586043.6 255008134.8 248933300.5 184335807.6 198347701.3 250198798.2 246807341.4 132668916.1 251645606.8 268399351 243924392.6 205810160.1 125947321.6 99942119 266793729.1 275771352 186546763.6 194537041.9 237609920.8 242945426.8 249910520.6 232057152.6 291030471.4 279268095.4 269687024.6 244582193.1 239148884.4 257432354.8 248243180.4 250871484.1 269978465.6 299241634.7 236423677.2 195748123.8 196672170.1 132774986.1 77433815.3 102945920.3 123918336 121889039.1 124539669.7 215615048.5 186407759.8 229591250 253576902.5 229179127.2 238682620.7 219533265 294022656.8 238706569.6 233683089.3 165070335.4 242463842.5 243193677.8 240130047.6 234981465.4 235454778.1 257080606.9 224165594.7 236178129.2 215207539.9 133874955.8 138021822.7 270837751.9 244035079 236349778.4 265417431.5 296837174.1 273593323.5 244833647 167976189.2 227598455.3 269649551.5 34232506.3 241296030.1 250319685.4 187587407 207344144.7 239599687.3 224296854.7 183509677.2 264516672.9 98566117.6 108292827.1 104200989.5 267436795.8 156.0722_53.2 C00526;C03582;C07356;C09312;C09314;C09317;C09925;C14285;C14393;C15196;C19538 Deoxyuridine;2-Deoxyuridine;2-Deoxyuridine;Resveratrol;345-Trihydroxystilbene;trans-Resveratrol;Oxaprozin;Seselin;Trioxsalen;Trioxysalen;485-Trimethylpsoralen;Xanthyletin;56-Dehydrokawain;2-Hydroxy-4-methoxybenzophenone;Oxybenzone;Benzylparaben;Benzyl parahydroxybenzoate;Benzyl 4-hydroxybenzoate;34-Dihydro-89-dihydroxy-1(2H)-anthracenone;446-Trimethylangelicin M+2ACN+2H;M+2ACN+2H;M+H+NH4;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H Multiple InChIKey=MXHRCPNRJAMMIM-SHYZEUOFSA-N;InChIKey=LUKBXSAWLPMMSZ-OWOJBTEDSA-N;InChIKey=OFPXSFXSNFPTHF-UHFFFAOYSA-N;InChIKey=QUVCQYQEIOLHFZ-UHFFFAOYSA-N;InChIKey=FMHHVULEAZTJMA-UHFFFAOYSA-N;NA;InChIKey=DKKJNZYHGRUXBS-BQYQJAHWSA-N;InChIKey=DXGLGDHPHMLXJC-UHFFFAOYSA-N;NA;NA;NA 156.0722 53.2 4;4;4;4;4;4;4;4;4;4;4 156.0768_86.3 2071628880 2893999267 1583621554 1648372607 2216076954 2038436605 2989564617 2621128895 3187208221 2084556563 2929035128 2145056540 1986621442 2141720476 3335498467 1908137952 1575809817 2579111336 2215215568 2732647180 2575100220 2498645954 2443716331 2350186229 2370980758 1615077436 1742075355 2216528917 3583563619 3518842910 1935730652 3382522803 1509371794 1620092248 2937525264 1560246129 1830759627 2356093584 3205499584 1814293530 1205174017 2318207410 2834593987 2133588775 2221985233 2635298700 2684165170 2801291753 1517248305 1381711451 2914243183 4086820060 3301701202 3667916259 1839563390 2050883007 1764184532 1708358752 2157399010 2366225233 2894082631 2758954055 2554248202 1722071811 3257988116 2566924341 2893411202 1842672417 2847423891 2566140431 2122263543 2222566112 2113708539 2275516423 3199103584 3234693002 1979260684 2842895835 2381400153 2712583845 2007299816 3372815396 3112364112 2325822491 2037810278 2681097011 1871212881 1829327894 2568001722 1321884089 2822093708 1292983707 2164378962 1858022560 2213127068 1925462223 2244488752 1349347218 1838132076 3596609721 3513867807 1781706722 2156395461 2367180151 2139271892 1828105513 2567524291 1827352808 2317611446 3502349731 2809433920 2098063577 2768666279 2606708118 2466312116 2041063947 2154688729 1729650625 1897173661 2089057922 2085496666 2482112298 1970326744 2150591183 2198673501 2166045718 3011643098 1963641625 1729220071 2274465713 2099333703 2311775617 2295449676 2124073728 2029126197 2072110301 2000429821 3198796956 2225798709 2170614097 2151949258 1934942180 2010213548 1842993402 2572648949 3613816088 3097569810 3138540676 5442277835 3376063853 3926677796 692659267.2 2355444490 1628201122 2351988333 1915843820 1898692191 1441778646 1390913727 2220694319 2242796779 2606626638 1609988790 1595053700 2054952282 2978835500 1920881494 2767963876 2385619674 2324858692 1851167013 2352486204 2233651349 3308446690 1036112968 1924120501 2456390309 2941790725 2583936869 3143911984 2955812531 2213662721 2659278585 2088349498 2358434152 1959206309 2367255048 1947537784 2725703032 2781111104 2295439249 2026265240 2264151837 2694851235 2475196815 2673443544 2331569931 1345626914 3652400767 3577449325 2558467870 2107401304 2502675928 2075769839 3042427309 2735132574 4013552479 3547816027 2594505446 1875350494 2157180898 2735692907 2706034124 2928747355 2355766615 2575516895 2836078331 2194163912 1828244013 2424750338 2224427819 3236941033 2477620306 2884163176 2680394177 3269370929 2595566535 2094305293 1531237921 2396005572 2211156025 2134926409 1572746197 1310343270 2742310908 1668496920 1693205324 2481171780 1799224663 2515319322 2152574124 2248285842 1463734454 1196514006 1108152618 1936381042 1589160565 156.0768_86.3 C00135;C00768;C01162;C06419 L-Histidine;(S)-alpha-Amino-1H-imidazole-4-propionic acid;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 M+H;M+H;M+H;M+H Multiple InChIKey=HNDVDQJCIGZPNO-YFKPBYRVSA-N;NA;NA;NA 156.0768 86.3 2;2;2;2 156.0892_89.7 7121530 9411761.2 4516233.1 7412946.9 7452674.7 4279263.6 5430503.4 4091684.6 10932109.2 6974878.4 8390082.1 11543445.5 3399036.5 6956249.6 7231245.1 4823912.5 6084160.9 7147133.5 5828521.8 7009453 5902411.6 6710030 5616489 7961936.2 4708852.3 4126417.4 6897116.2 5451327.7 6296736.2 10312430.4 2480515.9 9973526.5 4581238.9 4786966.7 9652805.7 5360434.6 5733630.2 4867711 6926362.6 3187758.1 4876562.3 7928600.7 5958747.6 6873633.4 7529541.2 6413087.4 9518572.5 8780063 4606023.2 4519677.5 8205768.3 11007778.8 7132731.5 8365884.6 4112448.9 2240738.5 4350198 4993112.1 5798234.1 6744282.4 6916519.9 8569690 7403679.7 4351326.8 7963921 5567237.5 8462221.1 5692061.5 8153101.2 6050396.1 3674109 5579907.5 4751881.7 8644099.6 6406111.1 7298710.3 5441560.9 9582796 7771212.5 9386459.8 5671135.1 12956633.4 11206811.6 6146918.8 5487470.8 8245923.3 5050706.9 6686543.7 6968235 4270071.8 9061146.9 3911494.4 7206227.3 5766251.1 7617061.4 7343147.1 7708570 4074139.8 4145340.8 8138728.2 6820528.8 5603799.7 5731309.1 7213261.6 6296388.9 4880590.7 6502533.3 5555009.4 6957512.2 10177739.6 10192676.6 6603926.1 8771761.7 4563470.2 6275963.6 5426943.3 5988057 5108297.1 5074662.1 6582621 5557213.2 6960055.3 5487200.6 5356839.2 7313337.7 6316597.7 14423252.9 5271548.5 5002604.3 6037106.1 5428673.5 7077512.9 6737721.5 6264165.4 5905273.2 4573632.3 5934467.7 12918944.1 8316645.4 6121202.1 5284193.8 5491678 5640348.5 5062406.2 4555064.5 9586303.1 7734143.2 10256127.2 13185137.5 6849355.7 5369488.8 1148010.3 8977631 4761790.5 3230688.8 3841872.4 5766718.3 3357273.2 2687180.7 7600472.3 5004929.9 8247799.3 4578113.9 3783996.2 5472696.4 9038929.7 4963522.4 8157544 5645940 6322400.3 5085481.8 6597041.7 4990636.7 9279573.3 0 4231395 5851211.6 9874576.9 9338382.4 10679591.9 9162916.2 5682493.6 8520577.5 8126670.2 7460470.4 6096863.7 7100626.3 6857851.1 8345073.6 9430901.8 8319189.1 5949761.7 6010219.5 7108527.5 6871280.1 8655304.2 8991237.2 5720758.8 10480770.5 7760939.9 5528457.2 4794495.9 2708660.4 6574367.3 7834258.4 8526108 7715098.4 12721076.6 10067801.6 5347179.1 7065702.4 9335250.1 5988979.5 10511160.9 8020079.9 8139737.2 9274585.1 8022128.7 6111018.5 6563502.6 7025558.5 9132690.7 5957390.9 6458558.4 8256101.8 7375577.1 6497756.4 5393774 3438438.7 6433464.5 6109712.2 7620036.5 3095730.5 4081226.4 12041337.3 3595528.5 3998502.6 7316630.8 5672913 7719120.2 4677771.9 6863583.9 4610580.6 4877526.6 4337432.6 7030056.5 4315738.2 156.0892_89.7 C06557 Deisopropylhydroxyatrazine M+H Unique NA 156.0892 89.7 3 156.1018_40.4 11506395.1 4030044.6 4503915.8 7499283.4 3890239.5 2193700.8 2959623.1 2761743.5 3086135.8 2374845.8 2490521.4 2980179.9 2056417.1 2188734.3 2004449.7 979485.2 1641306.7 1939627 3685771.9 2787533.7 4143075.7 800332.7 1239657.2 1927205 2169934.8 5410881.5 2671906.6 2056564.9 2583453.1 580395.4 2356624.4 2172795.7 1900282.5 3322139.1 788008.8 2881051.3 1612771.5 2218953.6 3771591.7 4539294.6 1350877.7 3263870 5322548.3 1267083.9 4731997.2 2978081.2 871631 0 3316130.5 2099948.6 10180561.9 5376572.9 2230864.4 3863662.6 3142913.9 3331104.6 869748.6 1034958.6 1624258.1 8675142.4 3198453.7 3935694.8 313617.6 816517.4 1765481.6 690723.5 3593596.4 1772596.6 4682874.4 1857720.9 3512146.8 3531638.4 6283337.5 761739.7 4535521.6 3885075.7 3857501.9 9499980.5 2672630.5 2033560 3765443.7 541017 825749.2 1616688.8 2533526.9 2174559.9 1614687.1 3844154.6 4435013.1 2506568.2 1267094.4 4144846.8 1134024.2 1512581.9 0 1346067.5 3512361.6 2933474.1 3710354.1 7453453.5 4436812.6 1361069.6 2866449.8 1495193.2 1331989.6 3853598.5 1116638.6 6525320.6 4690113.2 2056071.9 6857507.9 4084560.3 9105149.6 2818891 7446273.4 2535107.5 2911641.7 3603654.7 6687103.8 2761186.5 2436390.1 4798742.9 1581135.5 2296931.8 904427 1139546.9 430266.5 2189512.5 2072337.9 731858.9 746981.3 1783420.3 1153461 2436040.6 1273321.5 5623649.1 769780.2 823754.6 2088563 302045.1 3396553.4 2756172.6 1470108.4 1788838.4 6781154.3 2320615.8 5865664.7 4033233.8 7299742 3664045.3 2465219.4 1788903.9 1171227.7 3021426 6081943.5 485061.6 1238304.5 1744254.2 1660473.2 1024766 1452389.5 2863040.9 1656535.2 1756465.4 4005105.9 2620536.4 8192585.4 2026923.8 3011280.5 1186563.9 1961747.3 5119298.7 1278141.4 2815434.2 3109616.8 10213066.9 1791678.6 2091684.1 1620640.6 2258901.6 2485893.6 2710937.7 1928034.4 10591097.6 2836160.2 2538362.8 1672226.8 5370614.9 1977487.4 1510266.2 2534054.3 3468890.8 1963780.8 3556513.4 2803048.6 2723351.8 2446804.7 2626173.9 10504006.7 3555805.5 3106530.4 2435968 2014364.2 1820585.7 1588726.1 1936692.6 3481993.2 1466024.5 1501265.8 1471408.3 6381131.8 6381826.7 5540213.5 5337597.8 4087876.9 1465185.5 1904820.1 12119588 3622620.1 2617836 1666346.7 3901868.4 2327794.3 2941566.5 1724369.7 1763959.4 2173942 1599960.3 1489983.4 3175548.1 11946585.5 1800237.3 4906885.7 1719388 2056533.5 1374608.1 5979553.3 1930666.3 2359320.6 1215672.9 2658249.6 6127944.8 1719198.7 2091664.7 2119536.1 3983474 4472137.8 156.1018_40.4 C06177;C10129;C10321;C10866 Retronecine;Arecoline;Heliotridine;Scopoline M+H;M+H;M+H;M+H Multiple NA;InChIKey=HJJPJSXJAXAIPN-UHFFFAOYSA-N;NA;NA 156.1018 40.4 3;3;3;3 156.102_214.2 1079291.4 1957042.5 741540.4 574003.2 1312106.4 713573.8 731964 788657.6 2112782.1 1326902.9 1748156.9 840457.7 1234659.7 1460261.4 575615.2 964516.8 812664.2 1338896.9 1542141.7 857759.5 2234862.5 1135219.5 953163.4 901338.2 1165661.1 1178936.8 1827898.5 1249973.6 754291.3 1804560.4 842230.3 1213221.6 1160657.1 1709870.1 2293597.3 1734234.5 437377.4 679688.1 1067029.4 2071811 1008078.3 1853719 1048843.3 1078437.7 658993 1313787.2 1054840.5 1229547.3 2155872.2 1766497.5 1929334.5 1262713.2 1502428.8 1553844.8 1557998.6 1164415.7 288346.9 1006697 1873165.5 732622.1 809070 1049815.4 997341.3 1051480.7 1568918.7 702735.1 1112425.9 895501.7 1023586.9 1258034.3 1256238.9 1571944.2 1476304.8 1003307.4 1240189.7 1483760.7 961946.8 1226652.3 2328513.1 1601071.3 1066608.2 2056013.7 1523826.4 1063808.1 1000421.6 565600 1538113.1 917695.7 434610.1 597170 1382928.9 1065018.9 1124968.5 1350767.8 1412301.8 919574 1735904.3 2416857.1 1828349.6 2810929.2 1115175.5 1688336.3 1795496.9 2301647.4 1007549.5 1471662.3 991703 1996173.5 1280394.6 975191.7 1589929.6 1377608.3 1325033.1 854109.1 727004.8 976058.2 734408 959337 853866.2 1299493.5 833243.2 1290197.5 502205.3 1308632.7 1199855.8 1349352.8 1258549.8 1387453.9 1051344.8 1113355.4 1158281.4 765820.9 1790117 1206253.4 1002582.6 1306470.7 583550.5 1260290.4 2337899.6 1272632.8 1950388.7 1366945 596239.2 822716.7 1189148 695550.7 2489713.1 2994354.6 1406750.7 936442.2 1015361.2 1638142 2263656.4 734646.2 1579452.6 1154609.9 822762.3 1674857.6 1421526.2 1578244.9 1321363.5 1013424.7 802943.3 1654696.5 1150042 1880473.5 827852.7 1089800 1793752.9 757511.9 1142348.1 2271220.5 1468627.1 1562198.5 1820675 1332810.1 1775042 1069226.5 884141.4 1355771.5 2255459.2 1578999.4 991137.4 1332961.5 2318484.7 1031558.3 376688.4 1243535.3 571334.2 183812.2 848316.5 703887.1 1116143.8 1686521.8 1478900 1228901.6 2492239.4 1689927.2 1662593.5 1732811.1 1941618.1 1544551.9 1102601.4 2018661.3 795424.8 1105280.4 2219100.5 1636627.2 1647239.6 1582009.1 2015691.4 1655748.5 2543365.2 1489018.8 962275.8 1095889.9 1299455.2 1170463.2 914984.1 594872.1 975746.4 1927198 1608162.2 1847639 268467.1 1386589.6 1001593.2 911507.5 863824.7 1418279.9 2005752.9 1168055.3 970173.7 1173777.8 1151143.5 718582.9 1184494.7 2005067.6 1427487.7 415553.4 557460.2 1156167.6 502460 1970332.1 751131.2 1301682.8 1503266.7 156.102_214.2 C06177;C10129;C10321;C10866 Retronecine;Arecoline;Heliotridine;Scopoline M+H;M+H;M+H;M+H Multiple NA;InChIKey=HJJPJSXJAXAIPN-UHFFFAOYSA-N;NA;NA 156.102 214.2 3;3;3;3 156.112_86.4 9919235.4 10712564.8 7124584.9 6373609.1 13103069.1 9419384.6 11331232.2 9775725 10848727.7 8513244 10141765.2 10042965.9 6499461.8 8203506.1 9930091.6 6264275.1 6611303.3 7412565.2 7236329.8 8908011.9 8208069.2 6684542.3 8216271.9 7765152.6 8252758.8 6556812.3 6208801.5 7773519.4 10510709.4 10257066.9 7156037.2 8308385.4 4655219.6 5338273.5 7709954.2 4560780.8 6208262.7 7390813.8 8414554.2 6806665.7 5044930.8 7178318.8 10636289.7 8039673.3 8071904.6 9508540.5 9249489.8 13694132.5 4915914.6 4722887 10776088.3 13827011.7 10154755.7 9982367.1 5446094.8 7079680.3 4848410.1 6117258.1 7195394.7 8152063.3 9078449.7 9228816.8 9195774.1 6009467.7 10397957.6 8941343 10688943.6 6312418.7 8659986.5 8091880.4 5531128.7 7184251.6 7778517.4 9008154.8 9442102.7 9467785.4 6594531.4 9152633.4 8291504 9626629.4 6003150.5 12512538.9 12601949.7 8537832.6 6860418.7 9494204.3 6276320.8 7042530.5 9359156.2 4574660.7 10625448.8 4287868.7 8336509.4 8074085.1 9779188.1 7562111.1 9991199.4 5748253 5844870.1 11913849.9 9780875 6511064.9 6467411 8767742.7 7711450.7 6661165.6 10094041.1 7794933.5 10304948.2 13686969.7 12442544.5 9094561.8 11467408.4 11639769.2 10942815.7 7297039.2 8392655.5 6999498.2 6816941.5 7985914.9 6674774.1 8559491.5 7088011.5 6732725.1 8305349.2 7681696.9 10325574.1 6964618 6435549.5 8363402.7 7518305.7 8078137.9 8324435.2 7534959.8 7002495.8 7159101 6757452.5 11882777.8 7215038.1 8241082.9 8609966.8 7375638 7862621.1 7467181.7 9331647.7 11325295.2 9889611.6 11741187.7 17866274.7 11002314.3 13304742.9 1560030.3 7186285 5115856.7 7609623.2 6973903.6 6804775.8 4411402.2 4417967.1 8221865.5 7545839.6 10845760 5647644.5 6288014.1 7308027.9 11112027.7 7071253 11217136.3 9544180.7 9341660.7 7686781.6 8382609.6 8164614.4 10644592.2 2640377.1 7537146.3 9839220.9 10899403.8 9205021.9 10611514 9821577 8163372.9 9580130.8 9117907.2 7542988.8 7379602.9 8600472 7263376.6 8663822.5 9579376.2 9646717.6 8275474.4 9183153.8 8705116 8832407.2 9241073.7 10276309.6 8608036.4 10963514.1 12044736.2 6695429.9 6957738.8 10312904.3 8515004.7 10712798 9721365 12775540.2 12347893.2 10150620.4 10293358.1 9521629.7 8839532.7 9524930.5 10976893.1 8803317.6 10672140 11160316.4 9590916.6 8584647.5 11493616.6 9639347.9 12273872.2 8433877.6 8010036.1 8514567.1 8976888.8 7662253 7946014 5480601.1 7754488.5 7422324.5 7537474.7 6029677.4 4527902.3 0 5623122.7 5596004.9 8037684.6 5800671 9096850.7 7247381.6 7679350.6 5246014.7 4323803.4 4208071.8 7178506.9 5155539.7 156.112_86.4 C01888;C01995;C03134;C05665 Aminoacetone;1-Amino-2-propanone;Acetone oxime;Acetoxime;NN-Dimethylformamide;NN-Dimethylmethanamide;DMF;3-Aminopropanal;beta-Aminopropion aldehyde M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple InChIKey=BCDGQXUMWHRQCB-UHFFFAOYSA-N;NA;InChIKey=ZMXDDKWLCZADIW-UHFFFAOYSA-N;InChIKey=PCXDJQZLDDHMGX-UHFFFAOYSA-N 156.112 86.4 4;4;4;4 156.1384_26.6 2856938.7 2672917.4 2973810.9 2099537.8 3875579.6 7995327.1 86069120.3 2305056.4 8961449 71802696.5 7999269.2 5754530.1 2967453.1 2662611.1 9189438.1 23890379 14639208.3 6810777.8 7134319.4 5128505.5 70824672.3 13168178.9 79033348.4 8330548.2 11014258.8 3739807 3646197.2 4935565.6 12511387.4 6769550.1 18406963 10778411.5 15495517 57977418.9 879161.2 10570734.2 9715066.2 6341516.6 889443.6 2460175.9 17216299.5 10031540.5 11821040.1 25325501.7 73566348.8 10807113.2 17261791.4 690962.8 2462877.7 2784548.7 4668845.2 6463213.8 4216387.8 820071.8 30596250.1 14216867.6 18939798 20188560.1 1768747.1 7752686 12724242.4 48139355.9 1040722.1 30141997.2 828988.6 44475442.2 24083629.8 23936876.3 5756893.1 9029008.6 39827287.4 4271207.8 8732050.7 0 0 1171867.7 560457.2 6678107.9 4858495.6 5324698.4 6684689.7 53627404.8 0 0 23255853 21426393.2 10088170.5 0 8070395.1 109362577.7 20800174.8 4758673.8 18952125.7 0 1226445.1 27569213.3 11021402.6 675426.3 4262027.7 7107287.1 8233518.9 1735676.2 2056797.9 9831334.3 9852082.1 11842767.1 6954192.1 13793325 11585305.1 22402565.4 15440617.7 53158321.2 17260139.6 49196303 1932830.5 8255119.5 8476327.1 6408359.4 15827322 26665056 7093868.2 9340476.5 950554.5 3407621.6 3039742.6 96324298.1 1343506 1210154.2 1692239.2 21572965.3 10254522.4 1250120.9 9062008.7 13213727.6 9930346.6 3624453.1 8335669.1 982275.1 67571806.8 32530101.3 5205950.8 9576876.5 13310471 4344949.2 5852677.5 101538900.5 3501949.3 824343.1 5861134.8 4653245.9 456312.1 555324.6 53200903.4 2599383.9 0 27813346.2 8005151.1 32557739.5 0 15693869.6 14281395.9 8649062.3 1654251.8 7492706 1676019 71846070.3 5359477.9 276896.1 21732285.1 65976390.6 2109053.8 0 11954670.9 693157.3 2116353.8 40276020.5 0 15826355.2 8605005.2 6286054.3 47890247.8 59688651.2 1922053.8 0 0 34035804.2 0 10759427.5 0 4964898.1 27536483.3 62409228.4 22545713.3 1575627.4 9083229.3 7205680.5 2095889.2 0 8271830.1 4808373.1 1960842.5 1943484.9 11778661.1 907569.8 3761471.2 14704782.5 32702040.9 4229364.2 1849264.9 30365999.4 108491052.9 112312256.4 40996544.8 17620183.4 15599929.1 27338974 1747313.6 23538507.8 8594227.6 1942155.7 2709278.3 28457009.3 4704701.3 2586496.1 19046632.1 12658445.9 12261765.4 10746247.6 1502195.1 19935413.7 22241634.2 15426210.2 7265234.6 3935927.4 4912051.4 30521371.2 19711998.7 16343237.8 35993961.7 1459742.5 14116742.6 7760731.2 3507536.9 3781707.1 2401427.4 5373544.5 3651055 156.1384_26.6 C06184 N-Methylpelletierine M+H Unique InChIKey=TYHJMEIBGDDCPA-UHFFFAOYNA-N 156.1384 26.6 2 156.5926_130.5 0 3030110.7 4114962.6 4066248.3 1864684.3 0 0 0 0 0 0 0 0 0 0 0 0 0 2490521.8 4379688.8 0 0 0 1276630.7 0 4823844.5 4058741.1 5252590.9 7092194.3 2180670.3 0 0 0 0 0 0 1145678.4 0 0 0 0 0 0 0 0 0 0 0 4164908.9 5256755.5 3646826.5 12656297.1 9864084.1 8168970.4 3001565.4 0 0 0 0 0 0 3686428 427503.7 0 790689.1 0 0 0 0 0 2258314.6 1376538.5 0 0 840359.5 8667357.1 844350 0 0 0 729720.1 0 0 0 0 0 0 0 0 0 0 1648105.9 0 0 0 0 0 3200221 2582973.5 10592178.2 5790434.3 4785884.3 3216200.4 2074699.7 0 0 0 0 0 0 0 0 0 0 1669549.7 0 2567186.5 1484390.8 0 0 0 1965742.5 0 4927606.2 0 0 0 0 1082257 0 0 2223366.9 0 0 0 2177501.6 0 0 0 0 0 0 0 0 0 0 5666230.8 6296355.9 18854519.6 11176397.5 8235819.4 314006.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6679720.7 1388105.2 0 1198034.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4083848.1 2598489.4 8549946.8 2899721.6 2797477.2 1977324.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5720758.4 6714901.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3124760.7 2850096.1 6579348.9 0 156.5926_130.5 - - - - - 156.5926 130.5 4 156.5995_84.4 0 650693.2 0 0 1599439.8 819225.4 878460.8 690383 811982.3 561771.1 687909.7 588462.2 458453 1889440.4 690610.7 505321.8 901216.9 674316.1 481476.8 612452.9 1196611 2187606 635242.4 804826 518336.3 0 0 866930 4661490.4 1239686 1223139.7 623273 1238059.3 680328.4 877341 563585.5 614601.8 725526.5 994580.8 633762.4 3079193.2 774473.8 850201.1 674264 922134.3 657150.5 694962.8 1007133.4 579691.4 0 0 945896.6 977057 943337.6 530601.1 840787.4 840041.9 3981615.8 614264.9 930156.6 1049466.7 1593237 911087.9 1096238.6 882145.9 1132114.7 1005438.9 740637.2 832620.9 1359469.8 0 701648 817223.1 1143553.3 1270172.1 677605.1 627924 876055.5 996805.7 968240.4 757847.5 4817989.7 1238572.6 744489.6 839817.8 754250.5 635298.6 553933.2 894699.2 645857.8 1014346 537151.8 698184.1 657466.6 727572.1 554194.1 820985 0 0 697086.6 1042086.6 0 0 1676601.3 2961706.6 980174.6 1755543.6 1587719.8 819709.4 1328678.7 1034618.9 1590570.3 1114088.6 952201.7 989985.7 471886.3 840621.6 421717.7 241281.7 535553.1 303574.5 289438.7 1010875.3 475622.8 467015.9 621870.7 2433544.6 359931.4 854223.8 749724.9 500704.7 739164.9 881518.9 591928.5 705041.7 592683.4 640055.7 0 664975 813773 1005968.5 591600.8 252720.1 458037.2 1148147.4 1392312.7 742931.8 1243077.6 2300172.3 885751.8 1218510.1 0 769490.1 283413.6 1643941.5 301005.6 479151.8 0 0 1054662 525419.3 968676.7 134968.7 109575.9 472900.6 1024235.9 409440.9 779810.4 588683.9 708114.6 304212.7 373123.5 422792.1 1901394 0 930611.1 1907967.9 1623547.3 1199234 1723270.8 1538768.3 988010.6 1473383.1 1122172.8 808705.7 814778.4 1065842.4 686430.4 1219490.4 1841283.4 1237744.3 991765.3 909315.4 887824.3 615063.2 952583.4 2456932.2 0 967595.4 1077432.1 413051.4 235005.5 1466247.4 1426791.1 1207227.5 1060730.5 1359258.7 1976229.9 1052106.7 989797.5 748743.5 1441597.1 1272312.3 1168392.8 855594.2 1212374.9 1330296.9 960625.2 618246.5 1930782.3 1006470.1 2305701.8 784516.1 416349 880023.9 1353214.9 558174.4 466413.9 184146.5 1329556 473846.7 820235.9 442964.8 377674.6 0 441165.1 655360.5 990544.4 438009.3 1473067.5 749656.3 921771.1 499739.7 24822.3 0 1563546.6 310033.6 156.5995_84.4 - - - - - 156.5995 84.4 4 156.8449_50.5 34055796.4 13843939.1 13339779 8104859.6 43111215 26863237.7 26232110.6 43038325.1 39868437.3 57311106.7 32060145.7 38724132.5 44232496.4 31445249.1 41517525.8 30196177.2 44215268.5 47958043.1 32213487.6 45189295.3 40047014.1 48085570.5 26379012.6 43529410.7 35653227.3 11691245.4 20159467.5 22459330.1 58609800.6 37614990.1 53179111.5 45568943.7 46186617.9 45017207.3 39527581.9 24466540.8 47645382.4 36416547.9 45401698.4 55361561.5 39839102 43054694 52312204.1 43264462.3 49874502.5 30181240.4 33792775.4 50240043.9 22180333.8 22543242.9 26548931.6 28797930.5 23908009.3 23864609.5 15724448.2 16802336.6 39795630.9 29212263 41138681.6 33765930.2 43832851.7 42103198.6 39172150.1 36638288.5 45443213.6 35398388.9 43514247.6 31259438.4 33389550.8 39441788.5 40168289.1 90254452.6 31754570 39556842.8 19316724.4 25738645.5 62646124.6 33281068.4 37389783.8 45045341.5 34319245.5 45053750.4 40245017.5 40348238.6 15653268.4 40469112.1 41134293.5 50351769 35019433.8 47291210.1 49894113.3 36002698.6 45580664.2 43062617.4 40869553.3 30067080.7 54073184.1 26835641.4 25996954.8 21364873.5 25890593.1 23339287.5 21039330.4 11441355.1 29416045.6 31956848 31384620.4 47033671.6 38263299 55452772.5 53569984.1 50365328.7 52288380.7 45240618.6 51168458.2 22426939.5 49410443.3 49327325.4 49122071.3 38692257.8 40213720.5 60412527.5 40401668.8 26462783.3 40857673.5 15677850 50496359.6 26259005.2 40275187.6 31870570.8 23562223.4 45142444.5 46043808 56091655.3 36822785.6 44997615.5 44935499.9 0 37142653.4 28997618.1 36261005.8 34735866.2 16947008.7 39862656.2 31218486.5 65162083 32341417.5 30298824.6 34002255.9 33516286.1 30834529.8 15238966.3 37805072.5 13394519.5 49711167.4 22460996 44053539.8 15543234.4 45802271.3 51199885.3 51150560.4 36891780.5 28454194.4 38588985.3 58003154.8 48729453.7 36578867.4 38764907.4 58840227.9 44820662.5 30446805.3 37223684.7 43787993.3 33151887.1 28418953.1 29270511.1 34637929.2 17324744.1 21812362 42147624.2 45154190.4 30253719.5 35094127.4 42192119.7 64785737.5 30465131.3 45451191.1 11534019.6 23516660.6 36273153.4 38493489.9 49253004.9 22834480.4 61551919.6 44955079.9 39940496.3 39652561.2 39454048.2 35468102.3 37394000.5 33052737.5 22288243.2 19859541.5 18980229.4 28207261.1 52509646.3 38467743.8 53914979.7 39219747.5 29836893.2 31680838.5 48051773.1 48303077.2 50902083.5 34857948.9 47456397.1 40494319.8 27175948.1 54231499.3 39643235.4 46192815.9 35982692.3 24098203.9 22352530.5 33094874.2 28800621.9 30488794.7 31152731.8 17872614.6 34738381.1 34900644.3 55181031.5 33322117.1 46752890.3 0 16938998.6 67904147 40994245.4 50252291.5 51968175.5 43995496.3 17357812.3 51336564.4 32629208.9 31279458.6 13484335.4 51103042.1 156.8449_50.5 - - - - - 156.8449 50.5 4 156.8774_56 22496537.6 43667541.9 30155207.1 28507004 9574942.3 12276814.9 11223002.1 9869124.6 13887153.2 11978252.2 10257219.4 10318419.7 7854127.2 10498690.8 9700771.3 9956562.2 11885549.1 13482411.5 12085995 11728540.1 12635733.1 11774044.8 11669446.7 8652673.9 13877293.1 43240091.4 29785132.9 22904100.5 11897132.2 14060716.5 10511513.2 13239539.4 14733752.6 33298825.7 17095660.3 30325593 10212431.5 12592386.1 11261003.3 37635543.3 6842152.4 12275516.1 11691256.8 9979148.1 57376092.6 10233368.1 10976493.3 10827949.1 31213099.1 28900803.2 32707529.3 30756457 21875489.5 24873521.3 24501956.4 43599187.4 24140609.1 27291220.9 8835713.8 6673956 9369622.7 7494025.6 10148642.8 7175199.2 7864541.4 12081615.2 28448922.2 20540621.3 30448186.7 9758717.8 6742543.1 11331882.3 7394901.1 7895602.6 32311148.6 22047794.5 48663334.3 8240471.6 7650971.8 8435551.8 7451835.8 6931432.1 38239722.2 7860283.8 36754721.5 8322123.8 26161027.8 28165571.2 8582387.8 12132046.2 8169592.3 7072450.4 15451368.1 8738642.3 8386565.3 24706443.8 9352261.5 18422422.7 19301593.9 36227882.9 24507502.2 21137248.6 21185931.6 42211142.3 8989338.7 7964801.8 28505184.2 9371149.8 10160524.4 10031575.3 8805903.4 7502573.8 8624596 9725479.8 9002809 8307790.1 8847803.1 8067311.1 9705870.4 9161230.5 30004532.9 10547388.4 8977975.3 21666823.9 9198515.4 51083411.4 13050265.6 24061434.2 7677255.2 27213006.3 23279118.5 10332641.5 11165557 29954657.5 9698889.6 8559267.2 9026095.3 17486652.5 8776202.1 41677303.4 8448262 21156478 52646586.3 8553355.8 10127563.4 33621338.9 23798912.4 23240406.5 25330417.1 22021408.3 34186972.9 21019164.2 9682219.1 7963813.2 6697931.1 20671854.6 7923954.1 40389952.4 9793187.8 8711187.6 22247435.5 8804653.8 8047334.7 22784385.3 8127258.2 23742834.2 8778753.8 41385928.7 7985774.3 22727379.5 19965566.4 7442042.5 8002942.7 18319529.4 13483740.7 18607148 7270849.1 35043779.6 68345993 8638617.3 28560455.3 20458414.1 21704514.8 6987197.3 26346910.6 7725032.9 28884678 30695075.9 27014361.5 8445962.6 8139495 6890989 17506770.6 8308751.8 28941300.3 7976631.4 21675073.6 21286678.7 16948275.1 16495721.3 13703386.7 22733769 43640645 31560315.4 17718951.7 7342051.2 21550514.1 32428535.3 7813522.6 16910247.2 19063545.7 8259074.5 11363804.6 8588940.6 8362014.5 7474421.3 17609012.8 6761741.3 8620305.7 16523298.9 7852393.9 31396710.7 22648258.6 21411158.9 18920939 18758470.8 18931627 17556302.9 39493985.3 72508983.3 7031066.2 32384513.1 18249447.1 8219140.3 18180469.9 29378388.3 24598459.6 17049985.7 8207488.3 8542391.8 7441951.7 30887912.5 7082672.1 13057526.7 13914294.7 31496185.9 18790125.6 156.8774_56 - - - - - 156.8774 56 4 156.9661_295.2 4159309.9 2902927 1570686.5 1661249.3 5542105 6173187.3 6312734.7 5897081.5 5841899.6 5844600 5833769.2 5622589.7 5592379.8 5337264.6 5391972.5 5374801.9 5287199.1 5356172.4 5291377.4 5002366.6 4771939.4 4529971.3 4766056 4596619.8 4332980.5 1443720.8 1455649 2681640.7 3625866.3 3634221.4 3785384.1 3940986.7 3742776.1 3827517.9 3668906.8 3645683.1 3371830.1 4162347.7 3627793.9 3554232.7 3446794.6 3033197.6 2985231.7 3631338.3 3177443 3000718.4 3420087.5 3386437.7 1618748.8 1469000.8 0 0 0 0 454794.1 2245928.5 3031116.9 4121519.7 3932144.3 4908373.3 4671812.7 4657879.1 3870577 3265074.2 4425727.1 4434168.5 4895911.6 4382290.5 4355288.2 4979197.2 4459099.8 4517483.1 4372302.7 3781165 0 0 0 1340771.6 2526895.6 2787377.2 2598194.7 4014048.8 3768114.7 3699837.5 3953501.1 3441765.4 3320521.6 4707277.6 4042720.1 4088091.3 3878339.6 4507578.6 3827924.2 3906692.6 4547069 4215397.9 4214391.6 0 0 0 0 0 0 0 921967.6 1775402.9 2265056.1 2792106.2 3242046.7 4423394.2 4061523.4 4775401.6 4778794.1 4074511.5 4268178.6 4774839.7 4806362.1 4263735.3 3912809.4 4606169 3829591.6 4627965.4 2480180.7 330017.4 1187583.8 3322107.2 3756089.7 3831469.8 4022203.6 3276112 3737346 3414546.6 4183575.5 4739515.2 3732622.7 4343787.5 4488662.5 2930073 3782922 4437433.1 3678608.6 4234637.8 4443189.7 3839623.1 5028965.1 4338031.9 0 0 0 0 0 675332.3 1759122.6 2342474.7 2886847.7 3339419 3541563.5 3955236.3 3916902.5 4727236.9 4823470.6 5073619.8 5120342.2 4169148 5869726.9 5253894.1 4636526.9 4368502.5 5094044.5 4424744.3 5332752.4 4273709.3 4962461.8 0 1400273.3 1721482.4 2880036.7 3438199.5 2658727 3244185.4 3247595.1 3056395.4 2962311.4 3317718.8 3826981.6 3480735.4 2698034.8 3567684.1 3145296.7 3679689.5 4306744.2 3574903.3 3297303.5 3686084 3448731.7 2781515.1 1301796.4 1210485.8 0 0 0 0 1411251.2 1458673.3 2418660.1 3854326 3587186.5 3726148.2 2670551.9 4129665.3 4376996.9 3707446.7 3282550.1 3765309.9 3500833.8 3847274.5 4832117.5 4314941.9 3645079 3597168.1 3963773.2 3791945.1 0 0 1759073 1404603.5 3049330.6 3849973.4 3197234.2 3415465 3785752.2 4134047.9 3707448.1 5015486.9 4217742.8 3859251.7 3687579.6 4458960.8 4215809.1 4670142.9 4105713.7 3915474.5 3951843.4 2180052.6 1614974.4 0 1645468.5 156.9661_295.2 C11036 Bromobenzene M+H Unique NA 156.9661 295.2 2 156.9841_114.6 275375049.9 370481845.8 239295971.3 118464518.6 316615583 624694794.9 511769606.9 388294243.9 476942106.2 505166975.5 446033051.8 437663208.2 496813647 530522881.7 427492242 534581105.9 558820754.1 544586513.7 440498256.4 428082157.8 424119114.7 520905598.2 594019676 508437237.1 521768447.3 265466663.5 528738251.9 440677323.3 466825981.7 617445226.2 446057166.9 615278032.3 489353413.1 477171404.6 376555564.3 436951423.3 454478914.3 456179643.8 403638858.5 405794206.4 448295074.5 396842523.9 492489150.9 423239793.9 367480726.1 441062560.6 420732072 490879861 352179071.5 399364447 457150855.5 642293172.6 250475738.2 466653586.3 373877566.7 570551500.1 397608117.2 377941930.5 667041497.9 400130500.2 525988129.7 510311673.3 521563306.1 420589909.2 485295621.6 457657438.8 554207048.2 455644793 503006174.4 405933804.6 472222766.9 410592740.1 370272193.2 388702450.7 627453442.1 533464854.3 356821946.2 332094001.2 371670688.8 372541537 379200636 391217059 464378399.8 369225271.2 440000192.4 358086157.2 374835202.4 425083656.2 415908939.1 553241064.8 553805056.4 402574186.7 338677713.2 613998744.6 422514466.8 333065214.9 359655550.6 502717819.1 496638428.2 470603676.2 629164755.3 571444502.4 557973831.4 520998166.5 471682757.2 325453318.3 397085197.1 276147212 621774837.9 457451144.1 433040169.8 355152542 333105463.9 395033957.5 484762796.4 399868182.7 385719010.6 396844436.4 384741490 446808410.6 522880624.5 410434366 531488901.9 536604391.6 399434869.8 423589380.6 362776356 385654051.9 366345946.7 350882963.5 457290564 427433670 425811037.1 367488186.5 428440002.4 474875361.9 399714457.2 255301611.2 485925237.5 456313759.2 423003335 354595271 392192716.9 384200121.4 491936831.9 505931125.5 617975922.2 626713148.9 582390678.7 712690504.7 775127151.8 359050790.6 524860460.7 408436982.6 490657835 594817092 494680864.4 404668388.5 409101950.7 514645889.7 498404401.2 487565401.3 583655579.6 388917286.1 580184055 536100953.5 461978560.3 387832919.1 424096538.3 513817827.9 408983148.2 420428059.4 412528234.9 572134962.6 369964289.1 410176113.2 393215904.4 346663741.5 369362865.2 442525367.9 404249991.9 334377283.1 385388709.9 389518398.3 365458340.5 372996076.1 382023398 367761823.8 369689103.7 464919929.9 360814590.9 353562055 321030196.6 357479655.5 456255541.7 454245513.4 549780550 364932333.8 420862931.6 608837676.4 444277609.1 615912041.4 411344413.6 743192193.8 385976925.7 395729137.1 582528692.8 396920189.3 322296756.8 334453320.6 316813511.6 466277991.4 528669306.6 392346527 386087399.5 475430650.3 375640899.6 409128304.4 389826170.4 350393548.3 449904621.1 483205214.8 632557898.6 562935386.7 392126731.2 397316528.8 536615506.2 404244266.7 386270843 397202024.6 424825821.1 393431368.5 382023458.4 413248222.9 283329237.4 420617432.9 388419049.3 397297561.9 417713380.5 508457001.7 420854683.3 622066589 383611655.6 391785788.3 449233953.9 364238823.2 414526159.2 156.9841_114.6 - - - - - 156.9841 114.6 4 156.9907_205.9 19795374.4 31277184 16680292.7 8802853.3 29726624.9 27059517.8 42781091.7 29891119.7 14725861.8 52733708.9 27102437.2 10922987.5 71345190.3 57925995.7 30923289.4 15295819.8 0 0 6916380 70002816.5 26797969.1 41172707.8 29777919.4 55076196 16118006.6 14293430.9 8101932.3 11497488.7 32861807.9 0 0 31569435.5 7999532.6 11426276.4 95512906.4 12844852.8 8099554.6 35796453.3 13540834.7 29810085.7 13909747.1 21665491.7 37790206.9 19351166.5 0 17337235.7 56853905.9 0 41069726.7 17618108.2 6424239.9 17928758.9 626891.6 9392601.9 9946757.5 10979418.9 6760471.4 0 34408870 45069359.8 16416579.8 0 14259050.7 30448233 30971751.4 5043176.3 37010919.8 28468213.2 0 39699204.8 29052536.9 0 17920013.8 32939183.9 48023817 35691396.8 5373675.5 12928714.5 26339186.6 32607673.7 17653259.1 4878849.4 25076097.3 19302104.5 19140235.3 21726850.5 28824774 26416415 37064517.6 49866691 58021714.5 76339085 28070282.5 39951681.6 80043402.8 20656903.6 71043238.1 12547486.8 11852569.9 5216620.9 78988.4 18386043.3 33159279.3 14565422.1 23741353.2 20895989.2 5950579.8 10155474 34722684.1 9559872.9 40933726.2 11377822.1 21759969.7 43213983.6 6163161.9 43057818.3 15918669.2 0 20341790.1 16400831.7 28162463.7 19193407.4 52948959 5762072.8 29982572.3 6542271.4 6621133.5 0 54538414.9 41030690.9 44678098.6 63580622 38425517.2 44986387 33005199.1 44004020.2 4779692.2 18383190.3 64156587.3 63285936.4 0 0 9756594.8 62810011.6 62935180.5 25570458.3 11289842.9 0 0 13713614.6 5290877.6 0 37834077 0 0 53889712.5 57885121.6 8816085.1 68640752.8 0 0 32194457 0 55685605.1 55851032.9 21300680.2 44956979.5 55948610.8 9419598.8 37706640.7 19161792 13537570 34529266.3 9618421.2 18271537.6 30965219.5 25938830.4 45682703.3 38099159.8 10615574.4 0 9717567.6 57353722.6 77498339.7 25200687.9 26584174.1 16972037.7 57684267.4 0 11665135.9 0 6511646.7 27958760 23516344.6 15816307.6 9765539.2 8008496.6 5434931.3 9370648.7 10789014.6 3993447.9 12229554.6 9946617.3 11834881 9008760.8 9118642.2 31419546.3 35436503.2 20440114.7 45370240.3 30267194.7 12164340 35569735.4 27614415.2 10760818.6 80905663.7 36688187.9 34364475.6 62636101.7 37752362.9 49210845.2 6670470.8 3977945.7 6504658.3 13836950.6 0 0 52033644.3 15820242.3 13922608.7 5326046.3 0 12961511 52600500.5 23329290.2 46896831.2 33814223.6 16621856.5 0 42684870 66919012.5 47217346.5 45697392.1 58062161.9 21094224.9 6164498.2 46072645.5 156.9907_205.9 C00988 2-Phosphoglycolate;Phosphoglycolic acid M+H Multiple InChIKey=ASCFNMCAHFUBCO-UHFFFAOYSA-N 156.9907 205.9 3 156.9907_294.2 45303796.9 0 30096470.3 20802590 33649054.9 78949911.3 58948144.6 38854696.1 77891560.7 57633713.3 79250106.5 34967718.6 33681502.1 40381955.8 66160384.8 43138484.1 42364583.1 70538878.4 63664916.7 46915115.8 54498146.3 35060595.3 27755207.9 48753170.6 66679719.8 20939232.3 7451777.7 54044999.5 55218431.6 48189955.3 34900939.7 51499030.1 50176068.2 50035467 0 50308714.3 44509993.2 49091637.5 60410348.3 41560900.7 48658097.2 55128695.9 61688822.9 51310041.2 49671648.2 48709721.5 0 50158849.6 0 13964536.6 9064414.5 13475970.7 14842002.6 13853916.3 34612084.3 32571751.6 52153935.7 54114372.3 45010788.7 69833677.8 37792563.5 39109476.4 76439998.8 55145375.4 47454749.2 76805831.4 34009640.5 81927466.2 51853953.1 48386200 58108728.1 37105996.4 53684271.7 57545898.7 0 34350676.3 31959440.8 43564789.5 53241111.2 38864857 61135251.4 61553616.6 55780009.2 57041708.3 51805337.3 58455715.8 57458145.5 38525903.8 46113876 0 0 0 20454601.2 57742564.1 0 57255063.6 55837987.3 22740620.8 0 21680104.7 0 19234381.9 3777215.1 73025411.7 71492411.7 64292258.4 59463442.1 49999648.6 61530541.1 44135928.2 53655819.6 42592878.2 70439174.8 55734328.9 41927839.1 50199484 54993462.7 55520453.7 50741017.4 46050633.1 34960491 51070589.5 49224524.1 19624871 45783588.6 52411203.3 57532831.3 50106267.9 48301153.5 48068759.6 0 0 42577614.2 36986406.3 44114704 0 49501310.6 80528426.7 0 0 33528643.3 36343243.4 51735427.1 0 0 62505805.9 18595933.4 17865710.3 13993353.7 13849505.1 0 41472656.4 40434755 51094730.5 84229944.7 0 71263083.3 51147053.4 57228385.3 0 0 57842884.8 0 0 0 71173710.7 59311958.7 0 33360325.5 31065751.2 47791061.1 57022563.2 71132435.9 34728513.1 37532433 44601307.2 46425631.7 0 50375344.3 42037159.5 50458779.4 49946586.6 0 0 48318243.5 25828548.2 59871826.7 0 58399941.9 42316529.5 57744226 49953662.3 48300891.3 59964555.7 51473161.3 0 20418963.2 22896724 4265028.9 21660289.1 17723422.9 0 42609306.7 48373599.2 48975051.2 37656141.9 23010632.2 61990510.3 57108189.2 9064541.5 55989791.6 53339365.1 90009230 53751921.9 53678362.5 0 59907164.3 57326008.8 0 60943302.8 0 49626639.1 13515654.1 0 40039890 57747652.3 57896529.2 36936799.2 41221563.9 43601242 42352249.4 0 58270853.5 56962262.8 54060483.3 31924111.2 48207896.9 52989144.1 61297084.7 59607879.8 0 0 62376737.6 0 33662783.1 15742061.2 0 156.9907_294.2 C00988 2-Phosphoglycolate;Phosphoglycolic acid M+H Multiple InChIKey=ASCFNMCAHFUBCO-UHFFFAOYSA-N 156.9907 294.2 3 157.0285_127.4 34341524.1 64230456.9 54608001.2 52152787 17128336.6 26798052.5 31754736.2 24458810.8 22628498.1 22105321.6 27103472.9 27237649.1 22095830.1 22251740.2 25914478.7 24319022.5 20621632.9 21925326.2 20268626.2 19414439.2 28833586.1 18144868.5 22900586.9 12293906.3 23252500.7 39985123 35532128.6 25064139.9 19022412.4 18941861 22917931.6 18308155.2 26956614.6 20796534.9 17174235.4 20869853.3 20197281.4 19337911.7 20084875.5 17271874.6 20639317.8 16007607.5 15464710.3 18972020.2 19740166 19575313.4 23787387.9 19861401.3 29590193.3 29813524.5 49327496 26072471.9 49567856.4 69571572.8 19980561.8 19546974.3 21125169.3 23300834.3 18327269.5 20784626.1 19849996.3 21518427.7 21790018.5 23558957.4 18950932.1 19026758.8 20602230.6 20683868.7 20466416.4 22042720.9 22081377.8 22065874.4 22581674.9 21025865 51493685.7 47976836.2 21677969.5 22100954.3 20917971.7 22590824.2 19437300.1 26064023.5 23952643 21839800.7 21299972.9 21562724.2 23235461.5 22426998.8 22540721 18134522.4 22194912.7 20348256.4 22679115.5 21963390.4 21864840.1 23249536.9 22804890.8 40860585.1 43891397.4 48544881.8 68032751.9 56641696.3 53553973.7 28969263.1 28676217.3 33159343.7 32355781.4 22535671.6 20740812.4 22352944.4 19404692.9 22704460.3 21664342.6 25367652.5 19185113.6 22108920.4 20811146 21464316.1 21683406.2 21487725.9 20521674.1 22281254.1 20709021.1 34724383.4 21811750.1 19543461 23093414.3 22413443.9 20545001.9 21302825.8 19383581.3 20285849.4 20128454.6 18522088.7 18735956 20835725.7 20484775.4 24462861.3 22925028.1 20475258.3 20920635.2 20556552.5 21637154.6 20361068.1 20649595.8 19134283 47884216 43932094.2 18575365.9 51909810.7 20928409.1 25634268.2 27201503.3 28629118.7 20321242.4 17851395.2 18509834.7 21449265.9 21475346.9 18115418.1 24858132.1 19906458.5 20781252.2 22552043.3 18399036.6 21849814.5 18313767.6 19693812.7 21920911.7 28069130.2 22611941.1 21492987.2 21386718.7 67318224.7 23635566.7 22067969.8 19936773.6 32141442.2 20019711.9 23190143.1 23211070.4 24491327.9 25183242.4 37490563.7 19288594 24679364.6 20586275 18671765.8 16877224.6 17542132.3 33705545.9 19368650.4 18382108 19343580.7 22587847.2 18241829.6 44726035.8 30996103.4 43324898 27217287.4 40833690.9 36280010.8 20112136.5 18925559.8 22085899.9 22552077.8 17526943.1 17544646.6 13156901.5 16148901.9 18254431.2 17291658 15959771.9 18089086.7 18924879.5 16729924.2 19015929.9 19473341.4 19034112.3 20062384.2 23879956.8 22824386.7 66533330.1 49744131.2 26234706.3 22473437.1 25905098 29547035.9 26902090.7 20810969.7 21625923.7 18978841.8 21809143.6 21275031.7 30943063 21742094 21135359.7 23106129.8 27556797 22686761.4 21226083.6 23456615.1 33380826.7 45801665.1 42207111.7 41493342.7 23974620.8 157.0285_127.4 C01690;C01752;C01938;C03830;C03840;C04033;C06203;C06204;C06949;C07117;C10290;C10368;C12277;C16913;C18077;C18079;C20462 Diclofenac;Scopoletin;Naphthazarin;58-Dihydroxy-14-naphthoquinone;34-Dehydro-6-hydroxymellein;Juglone;5-Hydroxy-14-naphthoquinone;1368-Naphthalenetetrol;1368-Tetrahydroxynaphthalene;trans-o-Hydroxybenzylidenepyruvate;(3E)-4-(2-Hydroxyphenyl)-2-oxobut-3-enoate;2-Hydroxychromene-2-carboxylate;2-Hydroxy-2H-chromene-2-carboxylate;Diazoxide;Meclofenamate;Meclofenamic acid;Acamelin;Lawsone;Calcium hydroxide;Anemonin;Pulsatilla camphor;Methylenedioxycinnamic acid;MDCA;Isoscopoletin;57-Dihydroxy-2-methyl-4H-chromen-4-one M+H+NH4;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+2ACN+2H;M+H+NH4;M+H-2H2O;M+H-H2O;M+2ACN+H;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple InChIKey=DCOPUUMXTXDBNB-UHFFFAOYSA-N;InChIKey=RODXRVNMMDRFIK-UHFFFAOYSA-N;NA;NA;InChIKey=KQPYUDDGWXQXHS-UHFFFAOYSA-N;NA;NA;NA;InChIKey=GDLBFKVLRPITMI-UHFFFAOYSA-N;InChIKey=SBDNJUWAMKYJOX-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA 157.0285 127.4 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 157.0285_278 12409121.4 24920499.3 22238983.4 21747996.5 14543449.4 16362646.2 18325242.7 17872944.4 16665296.3 13317156.9 16082331.2 13329949.5 15696868.6 13316682.7 16497030.2 13483848.2 11166001.5 13351480.5 13319874.7 15923214.9 16709066.2 15737722.4 16245160.6 16208974.1 16121841.8 22242606.5 22327740.4 16083859.8 16027540.4 16635984.4 17042783.4 17752301.4 17869149.1 17750069.6 16345150.3 14705183.6 11485903.6 14147596.5 16895663.8 14905649.2 15986352.8 12842028.3 15292873.4 10074030.2 14565522.6 16348723.1 11826107.4 10183817.2 21011848.1 20730760.7 18190133.7 18460864 13755713.9 7251964.2 16352467.5 17050623.8 14503193 17292529.1 13024452.1 16328053.9 16190532.3 17186912.7 16410616.3 17669014.3 10406461 16287076.3 16706224 16493289 18094612.6 13872096.3 18042897.5 19529755.4 19726690.3 13253844.4 18890833.2 13536114.7 19436939.1 12921685.3 18876452 17033065.8 12288035.5 17226350.9 16512748.1 18871993 8291623.8 19014613 20779793.5 10635516.9 18316110.7 13289748 18202402 12531926.2 18761782.2 13554789.4 19346842.1 15458887.3 18766135.9 19001500.8 21290512.6 20033212 17432427.8 17279880.9 16990374.8 25888689.2 22981375.1 17967341.1 16644098.5 18582748.6 17744784.1 17233946.2 15974455.3 17293388.6 16626474.4 11529400.3 15007446.9 12164049.7 14227418.7 12682443.1 18237115.9 19253086.9 14474402.1 17559247.2 13783194.2 14256058.8 12695046.8 13695407.2 12024038.3 16670525.5 16646791.8 8993563.6 14426315.8 13595242.6 18836195.8 15634774.1 19361347 12779998.8 19358315.8 17974277.2 17065992.7 17906711 17787314.1 18221628.7 18190761 19109705.5 17961517 14273616.1 12486734.7 15525881.4 8228786.2 19476453.5 13314902.2 21277056.5 18735270.6 19749502.6 17419629.5 13760402.3 18294999.1 18921934.5 19555482.8 18428348.2 15554973.4 17788790.2 12117332 13614312.1 13433719.5 17395764.3 18632438.4 18660581.9 13153624.3 9514936 17345565.2 18317129.3 19253735.3 18641162.9 19464293.4 19147551.9 18106913.1 16490962.2 14343101.8 17001046.8 16451996.7 16099175.7 8615161.8 14465862.9 13902722.8 9968981 15401540.2 12238566.7 13094854.1 13472159.2 15344291.7 11874199.2 8952444.4 16397029 11384862 10948969.1 16602788.7 15882079.4 16392443.7 14749346.1 12717857.8 15957907.7 16628071.4 12649024.7 16545436.6 15511064.5 15987252.1 12624177.6 12803711 15872409.8 12575088.8 15375345.5 12837298.1 12440657 15709269.6 14891436.8 12944950.7 7615426.3 15553697.3 12662634 15988319.8 16346810.9 12711460.6 17577745.3 13347922.1 17837700.4 12387664.4 17713908.8 13943324 13321607.7 17586932.4 16421331.7 17062360.3 15908423.7 19656300.4 20223709 19150662.8 17782675 21947377.7 18642768.6 17453036.6 22548674.6 10292153.2 21740648.5 19305282.8 18435675 22386939.3 157.0285_278 C01690;C01752;C01938;C03830;C03840;C04033;C06203;C06204;C06949;C07117;C10290;C10368;C12277;C16913;C18077;C18079;C20462 Diclofenac;Scopoletin;Naphthazarin;58-Dihydroxy-14-naphthoquinone;34-Dehydro-6-hydroxymellein;Juglone;5-Hydroxy-14-naphthoquinone;1368-Naphthalenetetrol;1368-Tetrahydroxynaphthalene;trans-o-Hydroxybenzylidenepyruvate;(3E)-4-(2-Hydroxyphenyl)-2-oxobut-3-enoate;2-Hydroxychromene-2-carboxylate;2-Hydroxy-2H-chromene-2-carboxylate;Diazoxide;Meclofenamate;Meclofenamic acid;Acamelin;Lawsone;Calcium hydroxide;Anemonin;Pulsatilla camphor;Methylenedioxycinnamic acid;MDCA;Isoscopoletin;57-Dihydroxy-2-methyl-4H-chromen-4-one M+H+NH4;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+2ACN+2H;M+H+NH4;M+H-2H2O;M+H-H2O;M+2ACN+H;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple InChIKey=DCOPUUMXTXDBNB-UHFFFAOYSA-N;InChIKey=RODXRVNMMDRFIK-UHFFFAOYSA-N;NA;NA;InChIKey=KQPYUDDGWXQXHS-UHFFFAOYSA-N;NA;NA;NA;InChIKey=GDLBFKVLRPITMI-UHFFFAOYSA-N;InChIKey=SBDNJUWAMKYJOX-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA 157.0285 278 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 157.0456_64.6 5821890.2 8776627.9 3805183.6 4041743.8 4387921.8 2242196.1 2904191.6 5791394.4 3061638.1 1986564.6 11811436.4 5175047.4 13491270.5 2480187.6 9091432.3 2766492.8 4274440.1 6463591.2 604040.2 3355451.5 2200096.5 4665299.3 2653728 3592718 1542162.7 4321924.9 3573911.4 4645756.3 5536186.1 0 8085894.9 4170585.9 4338406.1 4071972.5 5173921.1 2597533 5826192.6 8054580.6 22004391.7 2841471.9 5022807.2 2554476.1 5508671 3821691.9 4124877.1 14204532.2 7875705.6 12163675.7 4567287.8 4025169.8 9743079.6 17141541.7 7105932.9 7400777.6 2272084.9 0 3803008.3 2912050.3 893964.4 2924576.3 5151960.6 10185493.3 2191566.7 3878653.5 6734225 4478544.2 4236734.1 2562495.2 5983910.5 7554149.2 9096126.3 2809524.8 0 3796685.4 6445343.6 6838776.2 6538755.5 640926.3 1785290.4 2506121.6 3450173.7 14259560.1 4143494.9 10960675.1 4266339.4 8502169.6 5526046.3 0 4612347.6 6528825.5 2428842.8 4339426.8 5572189.8 4250194.3 0 2979726.4 5997699.7 5222233.3 4070504 16678729.7 11660580.5 4746683.6 4369552.4 3491683.6 3245300.9 5211961.2 3999392.4 4987046.5 6995508.7 4627226.6 4552981.2 7700851 4442897.5 2676295.3 4471416.4 4705077.6 4685498.7 10298063.1 3933433.8 4702075.7 5319469.4 4657809.9 4602205.7 4720864.2 5503242.5 4492567.4 5778411.3 3972504.1 7306391 5114020.6 2762611 3981814.3 3789655.3 5579297.1 3733699.4 3951923.6 7362563.7 7521685.5 3858688.2 3179756.3 6167025.1 3936001.5 3407092.3 3801045.7 3693788.9 3314943.4 8094602.9 6786905.7 29765261.7 17676232 6694792.9 3216430 4555643.9 3992154.2 12453218.6 6527032.7 2601965.7 2774957.4 3607600.9 3768946.8 3125651.3 5924226.7 3779133 1550727.7 1220401.1 4431407.2 2332340.8 7115182 5718994 5622050.9 2061359 4132543.3 3993364.6 9260378.7 3752078.2 4545812.2 3710953.2 5174280.8 1717470.9 3804337.6 8878850.2 4041911.7 9688899.7 6499401.4 9492010.4 4736410.9 4212588.5 675867.4 1172314.6 3884840.5 3295427.6 5289297.2 4959063.2 8000664.8 3154701.1 10289028.6 8527832.9 6177303.8 19664998.1 14877527.4 4846047 3675910 4011525 0 3184236.1 5349149.6 4349384.6 3131315.8 15940525.9 5881709.8 8680128.8 4343371.3 2718102.6 4317580.1 4090601.1 6488530.2 3601549.1 3420664.6 3998313.3 4582915.2 4282981.3 8586959.4 4810457.6 5305094.8 18117819.4 6536880.8 9424839.9 2542111.1 0 18171224 2979113.3 2254970.3 7380800.9 2509389 4500118 5114093 3634011.2 3040379.9 7443463.5 3835576.8 4868059.4 5005545.1 2285598.1 4400412.4 3337747.8 9842517.4 3223955.8 157.0456_64.6 C11685;C17396;C17398;C18518 Clorgyline;Epithienamycin B;Epithienamycin D;Diclocymet M+ACN+2H;M+2H;M+2H;M+2H Multiple NA;NA;NA;NA 157.0456 64.6 4;4;4;4 157.0609_77.1 5286297.8 4392191.5 3869006.6 3768578.4 1893602.7 6342954.3 4062296.4 2993874.7 11807235.2 8722996.5 8624524.6 6524831.1 3731080.2 3441126.3 5231922.3 2974286.4 3141005 3945074.9 8539490.1 7190219.9 5728049.7 8711430.5 5055540.2 3422678.5 5406014.4 4040820.6 3497115.5 6210574.3 9269491.5 4764704.8 3309593.3 4337234.5 5335265.6 4714615.1 5769557.4 7178887.4 2970542.4 4437025 6841298.7 4734171 8594129.4 8471022.2 5327356.1 6889993.9 10245783.4 9135305.4 4897107 6549439.3 4286179.5 3843286.7 3876923.5 4584100.5 3224735.7 3843699.5 1735509.4 4650069.2 4041382.4 4037509.6 6392163.3 5980199.9 9475358 6479428.7 6171435.6 2672032.9 11251207.1 3512623.7 6342784.1 3195244.7 9402377.7 7304762.6 5788175.7 6549641.4 7968781.4 8027932.6 4563564.6 2644216.6 3782661.1 6650837.7 4302098 2559824.9 9002620.3 3239495.9 9979808.8 3294796.5 4856120.3 5653929.8 4655877.2 7891191.8 6638879.5 4132870.2 5861874.7 9328855 8125665.2 5506383.9 5081624.9 6780205.5 6938059.9 3899766.8 2927195.9 2840599 2584094.1 1527376.7 1605273 3045138.2 3817080.5 2896469.6 4200602.7 3154430.5 3566583.3 4888177.1 6969970.3 7352794.8 8148150.9 3364786.6 3822083.8 5454236.4 5730070.1 3399234.9 6969453.8 4425539.1 1895945.9 5512051.1 8010142.1 3756032 5979218.6 4141452.1 6743991.9 7325103.9 3543051.4 7298835.8 6072269.4 7474410.4 8611373 9088733 6299101.6 8949959 6291063.8 0 6274727.5 6104078.7 7068738.8 7134403.8 3285338.6 6564777.1 8393657.2 11292298.4 7412760.6 4164693.9 5291639.6 3060477.6 4297573.6 1482302.1 4934793.8 4741241 3451566.6 2867629.2 2268071.5 2534853.3 2969592.8 2713647 7368817 8552013.4 4054434.7 3940951.9 8649969.6 6157223.2 5252432.7 8686221.3 5961108.6 2899222.2 4777514.5 6555250.6 9766140.7 4023966.9 2600197 3417736.9 6498907.2 3357685.8 6750365.9 10705388.9 5612407.3 5808474.9 7685343.9 5314566.8 5384164.8 6619194.2 5178818 5950426.3 8032772.5 5292530 9583296 6667374.3 8904879.6 6979937.7 6235703 10198080.3 5903655.3 4875682.6 3294043 2453988.6 2347463.9 2023555.9 3057348.1 4127409.7 3248560.7 4868541.8 4165963.1 7131796.7 5052517.7 9905824.5 6741682.2 6783690 6372725.9 7145577.3 4834677.4 5956113.3 7288235.6 5917866.1 7865155.9 8644504.6 3722898 11031681.3 4399011.4 3228546.4 5955631.4 2234379.3 7083806.8 2350218.1 5446118 6083805.8 4642355.3 6728044.6 6403164.8 5790370.3 2617951.9 5106207.1 6003112.1 4052368.5 10893323.4 8272660.4 7109866.2 7419652.1 3628401.7 3819079 3637627.7 4038977.6 4716097.5 157.0609_77.1 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 157.0609 77.1 3;3;3;3 157.0716_53.1 2105177.7 4395092.4 2099800.6 1043014.6 2114483.2 1723524 1017916 3107252.1 1296437.3 1089073.5 983391.5 1079536 1539149.6 1163407.3 1024874.9 1144178.2 1061237.3 1016096 903102.3 1046066.8 985915.4 1013803.1 1026173.2 1052101.8 1031174.4 1418580.9 577829.8 973427.3 995711.3 947591.7 1150067.2 1052465.6 949637.9 1131878.6 725168.4 1137725.5 1112814.3 1134969.7 963112.7 1367102.2 1720135 1045722.2 1253261.4 1954447.7 2217013.9 1617726.7 1859866.6 2364113.1 4652080.4 1108659.2 1055920.9 0 262163.3 337231.9 1723734 1395712.6 1774038.9 1748483.4 1735681.6 1209186.7 1056591.2 970822.5 1072421.3 1906443.1 1206854.4 1045378 1139271.5 1679924.2 1505387.1 1190701.3 988993.5 1065389.2 1579484.4 1564861.4 0 146250.3 1463087.7 1449588.6 1486600.4 944133.6 1818378 1312594.1 1017763.7 1424530.9 1506186.1 1123492.6 1559869.1 1913813 1313613.2 1211185.3 1109426.6 1582491.1 845476.3 1069750.9 1376841.2 1283009.3 1594331.4 4193790.4 567786.9 3971196.4 0 1614068.1 599338.6 804421.9 1532918.9 1443758.8 1402138.2 1264140.7 1381104 1232119 1287457 1397206.5 1100133.2 1413099.6 1173252.9 1423931.4 1435674.7 1329798.2 1156559.4 1543144.6 1358712.6 1122808.2 1225482.2 1539335.4 1471436.4 1461803 0 1392597.5 1478123.6 1458308.5 1302844.3 1312498.9 1221745.8 1205881.8 1471183.6 1166604 1140090.2 6196397.1 1089122.9 2853362.6 1928683.9 1058207.8 1740932 1905289.7 1253196.9 918406.3 968105 548830.8 683325.8 616986.8 764830.6 369765.8 984713.8 912478.1 770482.4 7697.2 1974784.8 1683179.5 2157923.2 1519738.8 1030852.8 1748057 1819444 1913559.1 678989.1 755418.7 1930775.9 1854584.4 358683.6 2167213.5 2013428.2 1808361.8 1317694.8 127339.6 117956.6 1926627.8 2227268.7 1014536.3 1248951.3 1760537.4 1464505.8 1664349.4 1579511.4 2300690.9 1919787 2093737.5 1600904.3 1760065.2 1518472.3 1535404.6 1975397.1 2060308.4 2316547.3 1584947.2 1118803.6 1142915.5 131939.2 131383.8 0 1251799 485865 738982.6 1387797.5 1088199.5 1255065.3 1638122.6 1300492.1 1653885.3 1045354.8 2036974.9 1247990 1304517.7 810456.2 1495186.2 1299323.6 1387500.6 1139547.2 1409084 1298143.2 1386795.6 1512583.4 1138117 422021 613211 1639254.6 1430555.6 1701356.1 1656012.6 2152148.4 1573011.5 1573796.8 871970.4 1449182.9 1836381.3 0 1492435.5 1611379.5 1122166.2 1123496.6 1458616.7 1386234.3 1056693.1 1618394.4 371890.2 457144.5 5670027.8 1554954.6 157.0716_53.1 C06558;C11345 N-Ethylammelide;24-Dihydroxy-6-(N-ethyl)amino-135-triazine;124-Triazole-3-alanine;Triazolealanine M+H;M+H Multiple NA;NA 157.0716 53.1 3;3 157.0739_87.5 21883384.9 29625171.5 16178361.5 15377366.3 22403358.7 22237769 27683039.4 29195397.5 31613141.4 24968680.3 28136474.4 22788942 17661812 23736062.7 29267352.6 19108254.2 17381791.2 23641237.3 18228785.7 24797123 23987357.1 26209215.4 22177831.7 21081815.5 24575383.4 16057250.5 16911145.2 22081113.6 40398616.3 31092129.9 21910729.5 29970688.5 16297268.8 14452577 32297734.5 15154291.9 23836180.4 20328290.1 29791266.4 20343055.1 15055477.7 23544065.6 30503691.7 21298838.4 24541255.2 29047712.3 27651245.9 27066795.8 13198222.5 14551387.9 40801043.7 47788603.8 37835198.7 36586997.3 17499897.4 19799818.8 16585581.2 18962602.9 22595302.9 26040480.7 28382707.7 27542943.5 24926644.5 19106314.5 35385348.2 25313811.4 27517136.4 17631230.2 26335843.8 29780647.4 19227940.7 22832406.3 19541192.7 25898014.5 26099612.9 32302365.8 21093331.4 26504641.1 22182804.8 27693139.3 20627203.9 36085088.2 32378395.1 21578884.1 18813122.2 24202447.1 16914527.8 19130516.9 24484235.4 15921005.8 25223131.6 15022364.9 19106408.4 18581496 22917232.1 19553943.1 23884980.8 18692356.6 16296400.6 36817860.1 34531692.7 23772772.1 21227082.3 27954195.4 20490727.7 17903187.2 23182542.2 18096530.7 22773617 28912245 25966316.4 22472238.8 27646026.6 25378443.2 27026078.6 20139179.8 21969191.4 18061053.3 18815092.6 21643322.1 19780805.3 22668278.9 19949564.2 19613417.7 22087715.4 21109855.1 43871814.2 23687360.5 18118931.2 23068593.8 22101349.6 23306760.7 22887583.6 22955470.9 19933938.2 20984066.9 20342911.7 44660173.4 23544383.9 23584395.4 22211360.4 19640872.7 20345417.8 18328848 25526920.5 32893149 33862496.1 33365883.9 51533854.2 34917881.2 40313154.5 5928532.3 20715829.9 15465008.2 20654618.3 16289481 16656326.7 13296222.2 11779133.2 22637056.4 25464470.3 26186420.2 16582806.8 16290604.1 19917644.8 29549015.9 18399229.9 26132115.7 27538173.1 22227063.6 18065239.8 23673406.4 20886337.9 35723111.6 8007369.7 21323505.3 23331093.3 32289407.7 23437770.2 31532267.3 29693458 26142164.7 26350482.4 22844202.4 23154906.2 19838147 32895783.1 23650786.6 25863766.3 25408133 23873604.9 24624859.7 25260989.7 26597569.5 22951659.5 24955255.4 32952156.1 28101580.7 28825710.4 42808145 20711742.9 16314486.6 26805394.2 22653542 24497506.3 25034165.2 30419258.2 33010860.3 27482986.9 19282768.7 21517715.8 21330258.6 25322872.7 34749506.3 26126226.9 25847064.1 31067090.9 25586058.8 20207768 23894307 26139807 34347742.8 26644517.7 29202431.2 23491929.1 26458791.4 23036412.2 19740838.6 17869268.7 26260615.8 24016561.1 23917285.3 15154678.2 13551167.7 43001910.5 18715762.2 16256175.9 29959915.2 17139646.4 25087503.8 20530338.3 24849650.9 14970193 15892395.6 13695342.4 18696603.8 14075203.9 157.0739_87.5 C00135;C00768;C01162;C06419 L-Histidine;(S)-alpha-Amino-1H-imidazole-4-propionic acid;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 M_[+2];M_[+2];M_[+2];M_[+2] Multiple InChIKey=HNDVDQJCIGZPNO-YFKPBYRVSA-N;NA;NA;NA 157.0739 87.5 2;2;2;2 157.0802_85.9 135497335.6 169748407.2 102073619.7 95474762.3 153610941.7 154122892.2 200298475.9 176899218 200320202.4 156278036.5 187255959 133750350.7 114591883.5 157263294.5 211628867.4 131333124.2 124834579.9 167247800.9 159598434.8 182871002.4 168770740.3 170188591.4 140947867.7 143071184.7 154641815.3 97746115.1 97108173.6 139171798.3 232140971.3 197468459.9 121137788 209996817.2 92762978.9 109975285.5 165692991.3 104183505.4 123188816.4 149339872.1 170907772.5 114820896.7 79361053.6 138240776.6 199862670.6 143009687.8 158289848.3 191356674.6 165492082.4 162340146.8 75169012.1 65570214.6 181706307.1 274508556.9 246830484 242141811.7 110068355.9 127861570.3 107956274.5 113801991.3 146206585.5 159256228.4 195497619.1 170632090.7 167553921.7 114737216.6 200630534.8 158752757.5 181007298 111791942.4 175679584.2 166288262.3 122960246.7 141739078.4 122578055.7 147471635.3 211155557 210679154 133277620.8 165433627 146362629.1 176623380.6 114429111.4 200908976 210253572.4 150990977 125413470.4 163673228.8 119089876 120653073.3 146826845 91818205.9 170341898.3 87523133.4 130870592.2 122335468.5 148763117.5 129515629.2 147696321.4 96054594 109866385.3 154549069.5 225414094.5 129970812.1 151487947.8 147337261.9 132928010.6 110341442.2 158051292.9 124006622.4 150809469.2 198491584.6 172784413.8 137787879.7 175168150.6 165330707.9 158035316.6 126614631.5 136203227.9 119928428.5 121390230.6 136729709.2 119687272.9 143789555.2 130880651.5 127774385.9 142814519.5 136250301.9 190922865.5 128448095.1 114429185.8 148132745 142852227.9 148474486.5 155224631 138837470.2 131311811.8 136100471.8 132352943.8 224210079.7 144486006.5 141028382.2 143134306 130005188.3 127755342.8 117414357 154909961.5 206896635.9 171529215.3 223448859.8 371660980.5 232028800.2 262214534 36714407 135806895.1 94183929.4 135767137.6 109909579.2 121465419.6 100136959.6 80985553.5 148152382.3 154185858.1 165723134.9 104061052.5 100844158.3 127903894.6 196187070.6 141993963.9 176558256.4 157601669.6 153631837.7 115827166.3 148993937.3 138858632.6 210314549.1 57887544.4 119231194 146575564.5 180942115.3 154331607.7 203028051.4 194593545.6 152295984 167176497.8 133020995.3 153759005 141525446.4 159407076.6 123804252.3 164699236.3 166859752.2 152200195.1 133938783.5 162283452.2 169749069 154511137.6 171872640.5 152640918.1 110317853.3 209010182.5 276053848.8 159101420 133161926.2 172381694 128989869.2 159398660.2 169648650.7 202372690.8 225173305 182121319.2 124764297.6 155820361 148821639 173650493.8 193287336.4 157595726 176732297.4 192466990.1 151209895.8 113752839.7 180479727.4 152130811.2 211262266.5 184496517.2 109156517.5 178018547.1 178536595 146115625.7 130332336.5 106503047.9 159049294.8 147127574.2 132432094.8 95523895.8 77923447.9 176718124.9 105716415.5 114198881.2 162227818.1 109466280.9 165583082.2 141465955.9 155922243 92511085.3 81902505.1 65304640.1 130471664.2 113366520.3 157.0802_85.9 C00135;C00768;C01162;C06419 L-Histidine;(S)-alpha-Amino-1H-imidazole-4-propionic acid;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 M_[+2];M_[+2];M_[+2];M_[+2] Multiple InChIKey=HNDVDQJCIGZPNO-YFKPBYRVSA-N;NA;NA;NA 157.0802 85.9 2;2;2;2 157.0835_81.1 37529201.7 14837568.2 21094904.2 8046616.4 28584267.4 20989089.6 28689742.5 18718003 25032796.8 39905783.6 26193702 15425981.3 23937503.6 17797418.8 18312923.5 17516546.5 53145326.3 25977940.3 27777475.5 16652935.1 15589888.5 33741296.4 6909414.9 16971300.8 3153051.6 14189759.1 20209463.7 18580977.8 36722948.3 17022420.3 60691442 20184176.7 25236826.2 16662044.7 13204095.4 17435286.5 25437882.2 19574103.4 28511993.3 17142936.2 42232933.1 9137074.8 16545055.4 14143923.2 39520569.1 26942925.8 25800270.9 20691361.9 14572451.2 12514047.3 6538858.2 18134464.5 19329780.1 8265383 23895914.3 23383323.8 21187882.9 24253547.6 20330220.8 15278061.9 8472281.9 9060040 28655460.9 8667793.5 8501449.1 23917693.4 15969698.8 16240575.4 19915833.1 14141163.8 37095774.6 27686330.5 27082530.5 16163051.7 36884293.9 27413948.5 35920025.8 13048898.2 5757511.6 14130749.2 34639394.2 10200894.3 55763111.2 26723923.7 26631534.8 9787510.6 33003877.6 44109246.6 10060525.8 10400552.4 23981667.6 22233551.4 22019251.4 23839501.1 2695485.5 20293258.6 16032906.2 28851219.1 30049724.9 25933708.4 9724950.6 20074908.6 26225641.5 21919112 19405460.6 28800286.5 42592645.1 23181395.4 18175164.8 54903243.6 15719625.9 56461093.9 12265069.8 22059361.9 12393110.3 8635531.7 24294117.4 13271345.4 29355989.8 20810716.9 20607752.9 12503689 16545526.9 18569850.7 16605602.8 12152701.9 10029166.4 15898386.8 15527613.2 40152691.2 21710886.1 16995298.5 15838331.8 60482055.8 27116937.9 18108341.1 33637164 12817874.7 24084850.5 16478353.8 15946636.8 10949828.1 15905747.4 11311753.1 15726079.7 22912045 19276518.5 20402924.3 20083640.8 14266925.8 19192935.9 24680392 13593147.7 23970978.8 11932214.5 16572829.6 17504632.4 25102655.6 24383036.4 20575915 16564283.1 15894542.7 15287080.6 27947424.6 21532461.7 13072103.4 17306608.5 26284162.2 15646956.1 21322424.2 13104556.3 18779794.9 13106846.5 23413530.6 27600571.4 18664243 25628758.4 16346532.7 10372743 20237635.6 14007552.5 20194797.2 13546019.6 23771375.9 13207225.8 21939838.5 73726871.5 28089466.9 14188654.6 13349780.9 12297184.2 18801067.4 10902546.3 28625056.1 64718886.1 14531716.6 22357597.6 28623639.6 14852888.5 21798504.6 20745104.2 14945154.1 12510484.9 17532158 12408706 27662254.6 27352600.5 10307316.2 15669832.1 19750706.9 10651874 17331787 11495086.4 12804154.2 16916877.4 11631142.8 22368555.4 13919347.2 10937140.9 16175513.4 30539454.1 13274653.9 28306821.9 21969949.3 17858810.2 15655251.1 16973577 27375848 27255130.6 15401409 16259101.9 10907663.3 16810496.7 20607854.4 24091939 11120262.2 20308440.8 9107896.7 22239097.7 19553958.4 41441643 34294387.8 65677317 43814559.5 43299450.3 36260324.6 40480770 157.0835_81.1 C03416;C05570;C18091 N6N6-Dimethyladenosine;Ergothioneine;Ethylnitronate M+H+NH4;M+2ACN+2H;M+2ACN+H Multiple NA;InChIKey=SSISHJJTAXXQAX-ZETCQYMHSA-N;NA 157.0835 81.1 4;4;4 157.0836_208.9 19444823.2 0 0 32477374.8 26881951.4 65040482.7 51022733.5 51742764.4 79791833.1 79014353.6 76471164 75075070.3 41413250.9 60105569.7 44945542.9 37562179.5 61368162.6 57778457.5 75521194.7 74657756.1 72083648.3 60651585.4 38437700.9 67154078.5 45210269.1 0 0 67026058 60482300.9 44835762.9 95892593.8 40208329.2 76668963.9 44215283.5 51881215.2 49843769.7 49151494.9 51826381.5 85411948.7 64379544.9 72853004.2 53690141.2 45184459.5 0 77359024.2 41846800.5 50642629.6 56199874.5 49899286.4 30608475.6 0 38714247.7 27127433.3 24097280.1 26876204.8 45730240.4 70962859.1 71746680.4 27718127.7 36069419.2 0 40798924 35221396.8 72463125.1 44217313.4 20539247.8 17195253.5 53866937.3 23072842.2 45732869.9 78932000.4 54231921.7 84389135.4 86026224.9 56274122.3 42061001.8 69915978.6 86279535.8 83374362 44121450.3 75016800.5 18812155 23432247.5 76160683.9 34985951 75109326.2 38708573.7 73544070.2 50159571.7 52713809.2 16639572.7 68093509.3 74800241.8 40741937 60518619.1 74339413.5 51023627.5 54071225.9 54279308.9 48974333.1 45441329.4 51711607.4 50772558.3 24821935.5 45227377.3 74002703.4 82498381.6 85214672.5 8231676.4 55391950.8 62086580.2 0 86073373.1 68243518.1 50781964.3 67739136 66595398.3 62853105.2 68787295 61621397.9 60140425.8 19683662.5 45136904.3 45999402 54780496.6 56956296.5 7134914.5 58182490.4 60728109.4 87021409.7 68097011.8 41752378.8 61271573.3 89826402.5 68420068.4 42785699.2 71571065.7 16062670.3 58374919.6 40104535.8 58937021.3 63134877.1 42126032.5 59965794.5 39086606.8 30771971.2 4586842.9 35472806.6 23537394.9 14481563.6 20428593.1 58445105.3 43288510.7 63049433.5 28006796.3 45800847.3 43212399.4 62284529.8 61582526.3 44921071.9 46441616.7 21279270.2 42029545.3 40268246.2 50641483.4 25536930.1 22959387 64889365.5 63588292.1 22311649.9 52609731.2 43650721 47604550 44965745.8 63380386.2 72220860.5 69571864.5 45539815.9 74447474.3 32678115.3 20853120.4 78962784.4 74122028.3 70949373.6 72844492.3 74924712.4 106189795.7 84749350.2 49711453.8 36350350.5 72271293.8 48787055.8 21447250.1 70027902.2 95266798.7 56330161.2 53327948.6 48306932.3 51413689.4 41086103.9 19853387.4 29778689.9 40039105.1 18727882.3 48364510.4 65559023.3 36739012.3 45277863.8 47159031.1 51547958.5 63494512.4 44733449.4 28294686 57926072.8 42038587.9 41073725.8 59128710.5 40100173.4 57242949.7 60059457.9 52990578.6 44309795 38023995.9 41755081.8 37665430.9 57464019.2 45109777.6 57061786.3 57089733 57374107.2 56498169.5 40602672.8 59525546.2 56321124.2 30304934.7 56811123.6 58566377.1 61087481.7 57007884.2 49174801.7 84459924.3 50992368.4 119742186.3 91742582.5 82575127.3 114686901.6 113509609.9 157.0836_208.9 C03416;C18091 N6N6-Dimethyladenosine;Ethylnitronate M+H+NH4;M+2ACN+H Multiple NA;NA 157.0836 208.9 4;4 157.0858_108.8 1679908.6 1201725.4 229944 1533523.8 937484.3 678970.8 1069885 633683.1 828406.9 720305.9 527758.6 1163706.7 335631.7 934492.5 594116.1 0 288144.7 649074.7 839530.6 292500.4 332430.1 574225.3 1057752.1 1089480.6 557093.9 886829.5 633506.8 677081.6 1153297.4 730905.1 604170.1 830180.2 970051.6 393838.9 863709.1 768123.8 484007.1 709234 520365.8 790211.2 766116 1075438.1 864357.3 1321012 395886.8 934526 734104.3 603459.3 1101779.2 1052438.3 1264706 133394.3 0 0 423621.1 534898.2 418169 1029909.2 687887.5 1514501.7 735014.6 937492.7 614527.1 956017 396070.3 978740.8 803492.9 1365634.1 864293.3 269810.7 1039702.2 948990.9 691821.8 696367.6 0 0 808343.8 1142086.8 589112.1 562123.2 737328.3 448614.8 1614997.3 975401.4 598455.8 685480.4 841426.1 619052.1 497182.5 1446250.7 586576 1013791.6 1000765.8 580441.9 421373.3 833952.7 677271.9 643233.2 994022.4 833332.9 754069.3 0 0 1094237.7 1239208.4 1203156.7 312321.3 631050.1 1257292.6 857237.1 804405.7 842063.5 613898.9 562470.2 478287 700480.1 623621.3 1017537.6 600042 795380.6 493976.3 1681588.4 468225.7 1249429.7 607111.3 660806.5 646517.4 575913.8 889115.9 0 764729.2 893123.8 444233.1 852973.1 404523.2 517412.8 767468.4 433258.8 758912.9 494963.1 734983.9 1079627.7 668321.2 872776.2 468363.8 506868 503250.8 718719.8 1854265.9 763558.4 1433132.1 749152.1 362021.1 726067.3 447366.7 451078 608489 999107 985175.5 893629.2 818570.1 479233 836209.1 592729.4 888096.5 901335.6 1022986.8 712489.9 771659.1 336830.4 763231 1038358.4 493100.8 686771.2 681858.9 1611983.1 1165195.8 548111.5 493988.6 1676375.4 675849.6 1110600.8 637056.6 789497.6 610999.8 1122508.5 1094963.7 1263236.1 1025422.5 398492.4 597370.6 987136.4 1280787.9 341536.9 455705.2 316037.6 797301.8 805099.8 901833 383990.7 580752 1073037.5 736967.3 1353270.8 843951.6 1051253.6 1316364.4 597663.9 934400.7 617207.4 920408.6 312845.2 557091.3 731589.5 660740.7 630619.1 871221.7 1370771.1 1125747.4 798432.1 597084.5 480093 1160917.9 517872.2 879576.6 422106.2 1330384.9 1281539 1065218.4 849540.5 726291.5 318348.7 606572.9 781078.4 212468.6 517126.4 1258730.3 954061.4 820889.4 381558.5 716451.4 407132.9 498777.6 1283151.3 1331898.5 968480.6 1010818.3 157.0858_108.8 C03416;C08278;C11913;C14570;C15094;C16658;C18091;C19402 N6N6-Dimethyladenosine;Suberic acid;Cork acid;18-Octanedioic acid;Octanedioic acid;16-Hexanedicarboxylic acid;D-Mycinose;6-Deoxy-23-di-O-methyl-D-allo-hexose;Dimethyl adipate;Dimethyl hexanedioate;GYKI 52895;4-(89-Dihydro-8-methyl-7H-13-dioxolo45-h23benzodiazepin-5-yl)benzenamine;2-Propylglutaric acid;2-PGA;Ethylnitronate;Dimethoxane M+H+NH4;M+H-H2O;M+H-2H2O;M+H-H2O;M+H+NH4;M+H-H2O;M+2ACN+H;M+H-H2O Multiple NA;InChIKey=TYFQFVWCELRYAO-UHFFFAOYSA-N;NA;InChIKey=UDSFAEKRVUSQDD-UHFFFAOYSA-N;NA;InChIKey=IFNXFIJXYVEYLF-UHFFFAOYNA-N;NA;NA 157.0858 108.8 4;4;4;4;4;4;4;4 157.0858_213.7 2040589.7 1963036.1 1891540.1 2119689.9 1103497.8 601273.6 738018.6 818677.3 1073773.5 713863.1 1665456.8 1018211.9 897379.1 1182460.4 708601.1 0 1013356 1106990.9 1641496.3 1010556.2 916057.7 725288.8 743890.1 1143099.9 677229.7 442230.8 564608.7 1252542 1178187.7 1049551.2 564243.7 1199648.6 900697.2 1193184 1335956.3 1341733.1 1233425.6 1568483.8 929721.3 1280944.8 703254.3 1575582.7 670730.8 1290671.5 1034222 1583488.7 783119.3 572704.2 1134793.3 1231305 1434419.1 2370361.1 0 0 1035922 994975.3 1170749.7 1021439.7 1742479.1 1116480.2 1147729.8 1371083.1 1111529.5 783396.1 943864.4 657072.7 1097520 282643.7 2227275.7 973060.7 1691489.5 1178558.4 982773.8 598446.8 0 0 1292911.1 1086746.4 1165726.6 1415413.6 983957.3 436732.4 896592.4 1109740.7 1344206.4 1151450.8 1236053.6 1269254.4 1471711.1 1361816 927604.3 557311.5 702645.1 1243038.1 1684975 492233.2 1312872.3 846370.9 981549.9 1271855.4 1413590.4 0 0 1237331.8 1669442.9 1000144.9 971038.6 1002073.9 527869.7 811097.7 664645.9 941544.6 1654966.4 374714.6 1235710.3 1109992 745615.7 710577.4 507052.1 945743 929719.1 1783504.5 1456936.1 990054.2 1458334.2 1016988.3 612037.1 806936.1 1414079.7 0 1398991.3 1255696.3 1197432.3 760501.3 997538.1 1115752.8 1197927.6 1184783.1 720979.7 676533.3 1038895.2 1003669.1 1150358.9 1898212.8 1002296.9 1281415.2 1541100.7 2296898.6 927667.8 923734.3 1251123.8 1645999.7 1149574.4 1250809.4 780457.4 1778277.1 998982.6 1694609.6 597690 661541.6 1296817.8 1450668.3 1555559.8 1601640 556781.1 1063090.4 747358.2 1214834.4 1198824.5 733873.2 1045616.1 1292402.2 1468261.1 1499092.9 968179.7 1216441.3 641447.7 996735.6 1052055.6 682221.5 874894.7 740666.5 1131792.2 969382 1202582.8 381493.9 1430672.7 1377122.2 756642.9 959757.5 1080152.8 1301819.1 898895.4 917198 431697.4 604266.1 2390210.1 1200422.2 1844018.3 1269777.1 311738 1136451.3 782210.5 1013602.3 1439173.8 1629660 1477648.3 839279 903405.3 867027 977541.3 619294.7 905165.5 597605.4 498737.2 1791649 1067934.6 1104292 975975.2 1261187.3 1198084.4 2035998.2 1421601.7 2194445.8 1387555.4 1239445.6 920868.4 1772714.4 1263975.3 790100.8 1130452.1 1145372.7 749516.6 812754.6 827432.6 1527861.9 1071459.7 994562.4 1034913.2 617785.4 565576.2 1327910.2 813133.2 1177555.8 666872 1339924.5 1965668.3 157.0858_213.7 C03416;C08278;C11913;C14570;C15094;C16658;C18091;C19402 N6N6-Dimethyladenosine;Suberic acid;Cork acid;18-Octanedioic acid;Octanedioic acid;16-Hexanedicarboxylic acid;D-Mycinose;6-Deoxy-23-di-O-methyl-D-allo-hexose;Dimethyl adipate;Dimethyl hexanedioate;GYKI 52895;4-(89-Dihydro-8-methyl-7H-13-dioxolo45-h23benzodiazepin-5-yl)benzenamine;2-Propylglutaric acid;2-PGA;Ethylnitronate;Dimethoxane M+H+NH4;M+H-H2O;M+H-2H2O;M+H-H2O;M+H+NH4;M+H-H2O;M+2ACN+H;M+H-H2O Multiple NA;InChIKey=TYFQFVWCELRYAO-UHFFFAOYSA-N;NA;InChIKey=UDSFAEKRVUSQDD-UHFFFAOYSA-N;NA;InChIKey=IFNXFIJXYVEYLF-UHFFFAOYNA-N;NA;NA 157.0858 213.7 4;4;4;4;4;4;4;4 157.1085_82.2 669719.5 588200.1 1878739.6 0 0 1655705.8 1634424.5 3514977.6 0 0 0 0 0 0 4332501.9 1587786.4 3386171.3 0 3199204.6 346258.4 5937167 3053810.7 5313409.9 430347.3 5971252.8 1188616 2637227.4 0 6214794 10094583 2521428.6 65408.7 0 1398726.1 11523848.6 2555832.5 2675754.8 6085865.1 264085.1 1602770.9 102427.6 827587.2 5257878.6 9419103.3 6045166 682046.2 2752925.7 1996855.3 1731801.6 0 3556329.5 700429.3 874808.6 985945.5 0 0 1723609.9 6274738.9 0 7142188.5 10875034.4 1809100 615344.3 3297247.7 7582977.2 555601.7 2584303 2917864.3 4041124.7 2367654.1 1552731.9 2942061.7 0 8434753.6 0 909378.5 2398552.5 6258915.7 3674704.8 1632813.2 444323.7 12779407.5 4465579.5 401306.7 2263466.1 1237884.6 4167966 0 1005985 3999772.4 2467797.9 1307770.1 0 7074979.3 0 876784.1 2267805.7 952355.4 1447571.8 671853.9 861280.3 829655.2 1534949.1 6397555.1 8207070.7 1081992.4 1452015.7 7995880.3 991244.4 1872120.9 5341822.6 2541234.9 1158483.2 4330898.7 3306838 1951427.5 991996.8 959318.9 635783 1084510.7 4439748.9 1265234.4 1315098.1 1252232.5 1214860.3 0 0 10551491.2 714930.9 896604.4 0 2587052 2777394.5 1205667.3 6080004.4 12598983.5 837216.9 0 876872.7 3577286 705704.7 2625190.6 1834733.7 0 886115.6 791388.9 1280268.2 1185098.7 0 3674976.2 1777026.3 213880.9 6526932 1453665.8 0 255486.3 5420124.6 5584756.1 1559845.8 2114175.1 3785902.2 1962286.1 0 695181.4 9432780.9 11616994.6 8300707.8 966375.8 843481 3003929.7 808972.3 700696 0 7317680.2 1835266.1 1675422.4 0 3073944.1 1435182.3 1216432.1 1053484.2 0 0 1041887.2 664061.4 2600290.3 775952.8 2047269.3 1120974.8 0 1571352.6 2937144.9 4991535.1 935359.4 2519792.4 2394564.8 657881.8 686746.2 1163967.3 916866.3 2406339.5 757665.7 12137064.1 3853145.9 2982437.2 6829485.7 6572478.2 1179535.1 5801567.9 703524.3 3123093.6 5318088.5 9835973.4 1449742.2 1324334.9 2065001.4 3175953.5 816107.8 937984.8 1851081.6 771249.2 1371525.9 991279 815073.1 1335982.7 1130065.8 1710001 1952454.1 1306313.8 2132065.8 1881093.8 0 1561453.9 911999.2 0 0 5094289.5 611191.3 2622160 0 3765413.3 1038260.3 0 1023063.6 4602606.7 3589996.6 940602.3 157.1085_82.2 C06980;C07447;C08092;C09899;C14704;C16363 Esmolol;Acetylhydrazine;Oseltamivir;Serratanidine;N-Nitrosodimethylamine;Dimethylnitrosamine;N-Methylurea;Methylurea M+H+NH4;M+2ACN+H;M+2H;M+H+NH4;M+2ACN+H;M+2ACN+H Multiple InChIKey=AQNDDEOPVVGCPG-UHFFFAOYSA-N;InChIKey=OFLXLNCGODUUOT-UHFFFAOYSA-N;InChIKey=VSZGPKBBMSAYNT-RRFJBIMHSA-N;NA;InChIKey=UMFJAHHVKNCGLG-UHFFFAOYSA-N;NA 157.1085 82.2 4;4;4;4;4;4 157.1224_216.3 3918725.6 1882660 2916694.7 1777953.1 2480376.9 2166015.3 4090080.7 1956508.9 2251747.7 3269378.2 2022317 2040898.2 1144419.7 3687039.8 3555178.9 1847247.9 1938735.4 1648698.1 2610459.5 2675226.9 1591911.5 1969151.5 2258937 3398688.3 1602889.3 765070.8 2092866.2 1595436.6 1691056.3 2060329.5 1161208.3 1194347.9 2182889.8 3429398.8 2509843.8 1435054.2 1665818.8 2550468.3 2012085.3 967771.9 2928565.1 2160798.1 3067268.8 2595753.8 3214243.1 1779793.2 2907994.5 1447073 1501760.1 1582675.5 1914935 3563838.1 2119549 2987654.6 2265206.4 3405252.5 1665954 1891393.3 1249254.9 2517336.5 786720.2 3735240.6 1541025.1 2313324.5 2359622.7 2505703.6 2335929.7 2514010.4 1480520.7 2198391 1746175.5 3591563.4 1714603.2 2851431.7 1558523.4 3415155 3588200.6 1130918.7 2540534.6 1469379.8 1760619.8 931265.1 1160595.2 2712063.4 1480164.1 1446243.4 1632696 2584267.1 1582375.8 1608429 1154518.1 2013791.4 2497618.7 2346144.3 1398964 1923430.3 2347339.2 3199069 1866720.2 2845538.1 3006815.9 4266336.3 2650217.5 1441879 1806368.8 2479936.6 1671322.3 2877019.1 3203332.8 1800022.8 1300224.8 1497847.6 1106055.3 1726804.8 1402550 2130838.7 1893095.5 1819285.1 2232598.7 1207371.4 1082821.5 871801.7 913395.9 2990265.5 1877774.4 2146021.7 2074771.1 1829223 1217300.8 1900986 1796967.1 1791471 3015054 2062956.5 3099214.7 2028189.4 2590720.2 1999024 3267600.2 2400825.7 2034320.4 1637197.7 1658017.6 1145393.6 1366557.1 1438757.1 2204459.7 3673562.4 2989935 2686571 2407738.7 3568087.8 1003050.6 2817788.5 641506.5 1835232.6 3016834.3 632618.3 3657656.5 2683284.1 1733147.6 1248163.1 1562726.1 2635575.9 1825570.4 2441318.8 1813403.2 1961744.2 2062381.4 1359979.5 2664259.7 2735771.9 931459.6 806898.6 2567864.1 2030485.5 2997057.5 995670.6 1302701.3 2477024.3 2496119.5 1410193.5 1966780.5 1341430.6 2886194.6 1180093.8 1930127.5 2152902 1738444.2 2117820 2861488 2754542.7 1948652.8 2503132.8 973035.3 2643429 1847111.3 2714900.8 2580880.7 3848173.6 1558778.2 3278653.9 1486489.8 1104244.7 922683.7 1844748 3231407.5 1845154.3 2196667.8 991291.3 1368492.4 2928634.2 1249196 1161925.2 2882646.8 1550130.2 2183860.6 1614143.3 2368891 3922044 1567911.1 2937493.5 2749734.4 3666578.7 2265908.5 2573518.5 2238799.9 1808237.1 1326720.5 3168350.9 2346884.5 1760215.6 1648236.7 1719370.3 2815975 813079.8 2294926.2 1917915.4 2145223.2 1458296 1838092.7 1987712.7 1491149.5 2730886.2 1966938.2 1791192.8 1992824.2 157.1224_216.3 C02445;C08471;C08501 Nonane-46-dione;Chalcogran;gamma-Nonalactone;delta-n-Amylbutyrolactone;Dihydro-5-pentyl-2(3H)-furanone M+H;M+H;M+H Multiple InChIKey=BKIMMITUMNQMOS-UHFFFAOYSA-N;NA;NA 157.1224 216.3 3;3;3 157.1224_25.4 2985211.5 1602616.9 1235192.7 870886.6 805468.6 1678844.3 1745714.2 799954 1025165.3 3872831.7 1537551.9 1483005.7 1089243.3 779288.2 1263502 1498224.7 1026171 865426.8 1429474.3 656402.2 1791527.9 1338584.7 1655146.4 323136.4 854391.7 1069688.3 905241.1 1980242.8 1219897.8 798989.6 612538.5 496761 703965.3 1496759 680429.9 924323.6 1211666.3 1454496.1 1704323.4 976670.9 1343529.5 1027767.2 1045357.6 1374809.5 3119894.2 2104068.9 317862.5 1628516.3 944216.7 977055 794873.4 1065343.2 1215994.3 932198.5 518684.9 1188907.4 679600.2 1492762.2 578551.2 2152266.6 1198855.8 1306718.6 870882.2 828206.7 1336347.6 1749351.8 1237808.6 1877245.1 1928791 1315495.7 2350520 1234058.3 688049.5 1668853.7 1343179.4 928763.4 1281637.5 850590.1 1961297.1 612818.5 1133724.8 791377.1 51719.5 942548.7 2011952.6 864411.9 1315247.4 705658.1 1230505.8 1479977.8 664847.4 1218982.9 1662688.7 105368.7 1576315 1699612.4 3694284.4 829989.2 823575.3 1054842.4 1101184.9 1126332.7 1223472 1689759.9 1755889.9 1169273.3 1827831.5 859292.9 1225932.5 865598.3 1414717.9 1173984.7 2416994.5 1373515 1068134.7 213623.7 947035.1 1154748.8 1671498.5 1817915.5 1193052.4 356363.8 1915840.1 639172.7 815894.9 3144695.2 1098523.3 448641.5 263388.5 1919651.8 913557.3 713620.2 1434916.1 764382.2 926163.4 1014164.7 830933.6 962356.7 2302822.7 847898.3 1213768.7 844050.6 784009.2 653963.9 1671352.2 3532318.5 843617.3 867795.1 1152162.7 870479.7 1028604.5 831185.6 1289419.9 887102 1585922.1 818915.2 1500954.8 954667.3 1538851.4 1240289.1 1868832.2 731382.2 1310171.6 1241915.7 500681.1 1102741.3 714598.7 1029317.2 3191507.8 1325967.2 2001700 967579.2 609747.4 668437.8 989041.8 2117501 1248539.9 1200461.5 813326.6 805949.7 4255832.7 1274480.5 828920.8 1618556.3 1240206.4 1677286.7 911336.2 751285.8 572432.2 792827.4 2131839 1755644 1448185.8 1048677.3 650236 1414582 824966.4 830278.9 643855.4 640861.3 505543.3 825425 1171070.7 2899666.2 803422.3 2140350.7 1618027.4 1081687.2 459598.6 1033278.3 3004553.2 3025413 1930444.4 2154572.3 1092038.6 960188.7 514614.9 1154533.9 1284601.8 1125725.3 1000182.1 1559176.4 827835.5 722274.4 2416142.5 1218656.1 1075397 1777938.5 950112.2 1552760.8 855474.8 2264713.9 862501.3 423766.6 1113158.2 426132.4 672051.6 953013.1 1404860.8 1763812.3 1087655 1647702.6 1264619.3 980199.3 655745.2 944521.1 1173484.5 157.1224_25.4 C02445;C08471;C08501 Nonane-46-dione;Chalcogran;gamma-Nonalactone;delta-n-Amylbutyrolactone;Dihydro-5-pentyl-2(3H)-furanone M+H;M+H;M+H Multiple InChIKey=BKIMMITUMNQMOS-UHFFFAOYSA-N;NA;NA 157.1224 25.4 3;3;3 157.1224_278.9 5031372.2 2231673.2 1264787 2475407.2 1246983.1 2072540.2 2907842 2571717.5 1624247.9 1668815 2191262.7 2189958.9 650261.2 654314 1309283.2 1530558 1821026 2134236.6 1081044.3 1467659.9 2546284.3 1882006.1 1618366.3 1522882.7 1509414.9 1185128.3 1129723.6 1978512.2 929899.1 2593003.7 1124766.7 1250853.9 1249383.4 737388.5 1974066.9 1624173.1 968366.2 1123147.6 2171103.9 1770943.7 1031041.5 2077165.6 2108160.2 1041317.8 2401945.5 1833332.6 2824383.3 1619201.1 1540085.1 1942603.2 1299822.7 1549196.4 1010761.4 2222102.7 3080137 2742031.9 550857.3 1451279.6 671795 2426198 1586319.8 1684983.3 1082720 1583433.5 1047190.1 2427691.7 754373.7 503001.3 213074.1 2227592.2 1781656.1 1963168.3 2456204.2 1379096.3 1608777.9 2005001.8 1803540.6 917792.2 325142.4 2246467.2 1006253.2 2920366.9 2787820.6 1135965.2 1175489.9 1372864.4 1816592.1 2027648.7 2805870.6 2081849.2 2135545.9 1553675.5 1492569.3 799454.9 1786878.6 2227143.9 2697981.9 1160742.4 1737684.1 1941128.2 896426.8 1376532.2 2317315.9 2072388.6 935298.3 1438546.4 1976367.4 2062885.7 2032334.8 2938757 2252823.9 1456617.4 2614616.8 1814365.9 2453512.4 1755333.2 2414247.1 338570.7 1113322.5 344178.8 1633393.3 2184635.7 1419465.5 2045009.1 2244174.1 1328506 975054.9 1271792.4 1719984.2 503067.8 788862.2 1284774.3 1492999.4 1118152.5 1904345.3 1456488.1 2142251.2 331128.5 2017324.5 1921569.4 3239876 1181953.9 1406776.3 2665456.5 1030611.1 1272277 2181635.1 688151.5 2531172.4 2011288.5 1832155.2 1481327 1344149.3 2213776.5 1589800.9 1775026.5 2271047.1 917085.1 2294350.9 1311616.7 2010792.7 2476853.6 1285131.1 1527219 2193319.5 1915165.4 2215745.7 1689221.9 448670 817543.1 1212282.5 1791681.4 1164971.2 1599995.5 1415599.5 1383686.2 2785050.4 106370.6 901336.1 1255509.8 2477573.3 1560411 975524.6 3026440.3 1552925.6 546923.9 2950975 650147.4 2372175.2 1638478 1245692.7 2107209 1608476.4 1371726.5 529910.3 1630574.5 3068509.6 2189402.4 1789669.3 2845102.5 581417.6 1807941.9 1682945.9 2068823.2 2281574.2 1130358.1 759824.4 1350048 2207138.4 1956716.2 2017999 2135130.4 1136435.9 2459096.5 2554097.4 1763540 1805830.2 2700790.8 1114618.9 1616506.9 3497265.1 1556544.4 1025385.7 1850814 1174100.4 2786455 1542584.6 2150063 1592163.7 1585030.5 1730337.6 932792.3 1518952.9 348470.7 907506.3 1756391.1 565267.4 2399334 1819159.4 753544.4 1473306.3 1463210.4 2841819.7 1229925.6 445444.1 1329238.2 1880554.4 157.1224_278.9 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 157.1224 278.9 3;3;3 157.1417_29.6 0 0 0 0 0 1755107.1 8249201 0 961647.1 7187862.6 1729967.9 793694.7 0 0 1661053.4 1293994.7 997517.2 0 2645642.2 0 6155470 3936246.5 7030579.2 1608515.8 2278478.1 0 0 0 5112016.9 3741321.8 1564385.6 2023771.9 1949788.1 5478865.7 0 1321843.3 1054646.1 4724397.9 0 0 1087551.2 1062186 1930779.7 1832753.2 6869596.4 3655607.5 912373.1 0 0 0 0 0 0 0 1699796.4 2632560.9 1400097.9 2884937.2 0 0 2531055.5 1616761.9 0 1673784.6 0 1483813.7 4251011.5 924915 0 0 2102310.8 0 460828 0 0 6332181.6 0 0 0 0 0 2452452.9 0 0 2215107.7 961653.5 0 0 0 6283356.2 2564831.2 0 2486686.7 0 0 1602094.5 9284162 0 0 0 0 0 0 593588 2241311 2013779.4 0 1625418.8 2323027.8 4364344.8 2304412.4 3533158 1326491 4254774.8 0 2092393.2 1739763.1 2041658 1734848.6 1384442.3 0 0 0 0 0 8658147.9 0 0 0 1078090.9 2080907.5 0 0 2530299.2 1429313 0 3524040.8 0 6156941.5 1769534.7 0 3036845 5579693.1 0 0 8949724.6 0 0 0 0 0 0 3418791.5 785331.7 0 1869773.7 1286326.6 2044665.9 0 2852697.6 3030617.9 0 0 1833430.4 0 6520828.5 0 0 1172964.6 3481134.6 0 0 0 0 0 1596020.7 0 3403726.9 0 0 2916001.1 3525870.5 0 0 0 1719032.7 0 0 0 0 2019824.7 3952228.8 6099777.1 0 0 0 0 0 0 0 0 0 1101407 0 0 3106234.6 3622658.5 1117366.6 0 2456112.8 10253137.2 10984012.4 3791821 1814853.4 1232659.8 2703525.6 0 2019029.2 1978052.8 0 0 2488627.3 0 0 1434487.9 1787582.2 1899656.9 2292676.5 0 1921729 1973047.8 2457452.4 2254659.3 0 5358772.8 3479270.6 2006115.4 1887787.4 2973072.9 0 1859136.6 2666674.7 0 0 0 0 0 157.1417_29.6 C06184 N-Methylpelletierine M_[+2] Unique InChIKey=TYHJMEIBGDDCPA-UHFFFAOYNA-N 157.1417 29.6 2 157.1665_86.4 1091381.6 629598.1 659004.7 753392.4 1050305.9 705572.7 607958.9 510906.1 722167.5 577040.7 500558.7 1328118.6 635618.2 413063.9 603858.9 641865.9 619516.4 667361.6 500097.9 809229.8 675109.6 0 692188.8 703025.6 769125.9 566722.4 557758.1 676072.9 0 748236.8 887803.5 717411.1 432564.9 567357.4 0 441992.5 464402 691301.3 438680.5 663887.6 668588.8 2476125 628853.6 1134058.6 1059302 1143255.7 1008623.9 884447 442257.4 442515.3 1186503.5 1417601.4 1075486 1231373.7 744322.6 754123.5 680297.4 734272.6 862248.4 1479488.1 923147.2 1029290 1330997.3 817108.7 905045.7 1195817.8 1099129.3 708241.1 805528.5 1230246.3 537650.5 668655.2 742947.5 939605 688282.3 993534.1 792789.5 1266884.1 651774.2 990986.9 623451.9 1365357.6 1751100 919247 653962.4 593229 590700.3 691360.7 618154.6 388083.3 577297.5 233068.5 254216.9 361103 946654.2 625082.4 597689.8 446674.5 379208.8 908653.7 993686.5 631868.6 741510 787659 962887.4 821548.8 1236315.3 745638.8 695281.1 1711881.6 1210188.1 631993.2 892107.7 738770.2 1264229.8 567112.2 415151.8 619908 663729.8 569064.2 455940.4 716409.1 433088.5 501198 789251.7 667038.3 881266.4 741975.8 587896.8 863203.1 508560.4 464569.4 635537.1 609673 546314.4 240182.8 622641.9 0 255410.3 1697895.3 712046.3 273274.5 797026.4 569819.7 576177.5 737075 829029.5 1077045.9 1575695.5 629680.7 901807.1 0 513279.9 1124264 987089.2 0 401970 530833.2 507446.4 1039984.2 767836.6 1617614.8 617295.5 509757.8 409026.5 255214.7 727213.5 793505.4 342005.7 836456.5 841220.8 695155.2 763274.7 1129012.4 13170.8 699789.3 1069254.8 872653.5 365207.6 1276144.9 967206.9 311811.3 582080.7 1004274.7 1010254.3 996003.2 938973.1 552388.4 851091.5 746011.9 823350.7 1039150.5 678290.9 1599443.3 497901.6 863908.5 546993.2 302583.8 839043.2 632523.2 365575 409588.4 902442.4 979175.5 1045922 973982.7 946538.7 1156675.6 1067270.4 609239.8 907874.6 926730.1 312168.5 1919277.6 1137247.8 1139476.5 1009811.3 1128248.2 585563.7 892937.7 1037925 909230.8 641803.8 602669.5 1285773.1 851226.1 951221.5 1015054.3 557662.7 972343.3 688032.4 489052.5 490628.1 650771.5 0 454377.3 85017.2 719998.1 517591.9 526737 337916.5 443756.1 713631.5 784591 241954.8 599639.7 413319.5 157.1665_86.4 - - - - - 157.1665 86.4 4 157.4857_118.6 0 0 0 0 3446418.9 2987252.3 2637090.6 0 0 2074057.1 3378549.4 3703508.9 3379634.3 2642720.4 3753860.4 2879943.9 2446898.5 3522211.9 2124228.3 3062407.7 3005627.1 3246761.6 3063421.8 2335684.4 2904351.4 0 0 2687083.9 2448085.7 4297316.3 2381183.6 3980218.4 3492334.6 2747736.1 3139286.6 3231863.3 2192932.7 1903730.3 3058243.6 2639871.5 3286368.4 2515575.9 2036289.8 0 0 3253890.2 3876105 3265089 0 0 0 0 0 0 2899970.9 2713943.9 2720377.3 3544343.4 3287855 0 3918957.8 3157527.1 3172583.4 3209728.8 3020531.8 3410163.1 3080760.7 2418138.7 2459962.9 3184668.8 3316851.1 0 3086348.4 1993148.8 0 0 2566268.7 2396466.5 2818376 2589988.8 3577013.6 3025805.3 3554179.1 3186403.1 1895971.4 2599704.6 1573689.8 2149933.2 3414687.8 2440180.4 3025215.5 3490409.9 4363557.4 3115039.6 0 0 2742006.9 0 0 0 0 0 0 2953005.7 0 0 0 0 3631633.7 0 3313361.7 2769732 0 3008395.1 2578717 3626390.7 3156219.5 0 2714877.7 2845808.4 2648260.5 3056627.5 3085596.7 0 0 2276517.3 2319657.3 4196319.6 0 3010672.2 2728483.7 0 2598883.7 1880411 2839454.5 2590124.8 2153482.9 0 3803395.2 3603821.1 1664194.7 2973957.2 3991930.9 2981904.4 2623063.1 2906788.7 0 0 0 3679983.7 3552146.2 0 3194898.8 3082318.8 2907209.1 4007331.9 2461550.7 3093350.1 2589379.3 2284932.5 3519622.6 2775054.9 4153432.6 2980012.1 3069700.9 2643895.2 1982450.4 3263072.9 3664704.1 2713546.1 2755560.3 2967420.4 2437977.3 0 0 0 0 0 0 0 0 0 3336833.1 3229645.2 0 3295381.1 0 0 0 2081368.8 2053629.3 0 0 2876760.8 0 2957793.6 0 0 0 0 0 0 2933934.7 3242267.7 0 0 2132885.9 1759837.8 0 0 0 0 2476500.5 2630206.1 0 3182571.4 3000521 0 3084183.2 0 0 3215944.7 0 0 2755083.8 2983872.8 0 2824503.7 0 3279988.8 2795099.3 0 0 0 0 0 0 4678121.2 2872347 3107427.9 4230475.6 3175938.2 0 0 0 0 0 157.4857_118.6 - - - - - 157.4857 118.6 4 157.5013_118.6 3277138 6808174.6 5862533.4 5929964.3 6478245.5 2796968.3 3213942.2 3921190.5 4338566.5 2236556.5 3452701.6 3227159.4 2417785.1 5857957.9 3822039.8 3863999.9 3742051 2440916 2957102.6 4011323.4 2991948.5 2340205.5 2304268.9 2246923.1 2786096.7 8366168 7094748.7 2113713.5 3060277.4 2465743.2 3967508.7 2064640.5 3153734.9 2921205.4 4377624.8 3346368.4 2977105.8 2507435.6 3630900.4 1809518.4 1752352.5 3324551.2 2574819.5 4056426.5 2843103.6 2945947.8 4049529.8 5951916.9 5580509.3 5203778.4 10669458 6283984.9 10419245.6 8138664.1 3687231.8 4058850.6 3267374.3 3910479.4 4089297.8 3144284.5 3170901.6 2746188.8 3379093.2 2615245.9 3203916.5 3581212.2 3738375.1 3388435.4 4545113.9 3062154.7 2567282.1 2739479.9 3181494.2 2765003.5 8548907.3 7985800.6 2643248.1 2709876.5 3393826.2 2986500.2 2787604.1 3678488.9 2549251 3259843.6 4023699.3 2943387.1 3197344.7 2927872 2487269.6 2461933.4 2662265.5 3026973.5 3046155.6 2888264.2 3637267.8 3500360 4108264.1 6574765.9 7123965.9 7773350.3 8306864 7103347 6956268.4 3437730.6 3680407 3160245.3 3891915.8 3347514.8 2905661.6 2711294.4 3159010.4 2817516.3 3785890.4 2938306.4 3011921.8 3764937.7 3052118.1 3309191 3363497.9 3036783.4 2858121.7 2968094 3025650.7 7165805.7 3451299.7 3078291.4 4144449.8 3135310.6 3744099.4 4050199 2869900.6 3156245.9 3002443.3 2558060.6 3547774.8 2436687.7 2637732.4 4481981.3 3160070.7 3598313.6 2975310.9 3248651.6 2919375.1 3265854.2 3832776.5 2461468.6 6902485.8 6220979.6 12494335 7516657.3 2053669.8 4508985.5 2310899.4 2486830.8 2539107.7 2908938.2 2256905.6 3813364.1 3524749.9 2257047.8 4675041.5 2359468.4 4573438.2 2971881.1 1761753.4 4607204.9 3968679 3092130.8 2559716.1 1768929.6 2463031.7 2868799.5 4787218.3 10578862.5 5241532.6 4263196.3 4463862.7 4438052.4 4319498.6 2983758.2 3585308.4 3828449 5071724.7 5041490.1 6011603.6 3861704.9 3102620.6 3567118.4 2701668.8 3031627.4 2865480.9 2795930 2458398.3 4513283.8 3863472.1 2733566.1 5621487.9 4683894.5 6069555.1 9803607.8 7090027.6 5551554.3 4103424 2276755.1 4023220.2 3583755.2 1917385.2 1711393.4 1997842.9 3319134 2243851.7 2962539.7 3140277.9 3255896.7 3528436.5 3767506.4 3129517.8 3879894.4 3280549.5 3599808.7 3586782.4 2356435.5 9672811.1 8387429.8 3720351.7 3034240.1 3732565.4 3261572 3354178.7 2866417.1 2847244.7 2616522 4881723.6 3278072.1 4691464.5 3140709.2 3155184.8 2684020.7 2792698.3 2516788 3202714.2 2152580.6 4669551.9 5181322.6 5284054 6886618 3469864.4 157.5013_118.6 C19066 Chlomethoxyfen M+2H Unique NA 157.5013 118.6 4 157.5371_121.3 0 38228364.1 40523568.1 41297509.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29945910.3 0 0 0 0 28280052.1 0 44050652 44501285.6 0 0 0 0 0 0 0 0 29988124.7 0 0 0 0 0 0 0 0 0 0 0 0 38262068.6 37603770.1 58054490.5 213407211.7 243542652.6 256950286.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 115720514.3 191461848.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8078134.3 21414755 175057686.4 222625312.1 93594812 82573466.7 0 0 6930709.3 0 6631156.6 0 6758357.9 0 5096121.5 0 7637522.1 6563267.4 0 6238576.7 0 0 0 6522885.8 6068785.6 6583276.5 19668186.6 0 5751339.5 5745211.2 6177176.5 0 0 0 6137754.5 0 6069984.5 0 6662219.8 6426189.8 0 0 7414876.5 5811502.5 0 0 6726806.5 7558060.6 7290893.6 130761820 219867215.8 425142043.2 157480024.4 202038513.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120094015.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10498425.8 20889965.3 50758306 156674936.7 78900137.6 83470888.2 0 0 0 0 0 0 0 3880677.8 0 0 0 5209525.2 0 3142737.9 0 0 0 0 0 0 73156226 177053589.8 0 0 0 0 0 5058145.1 0 2115328.3 0 0 0 0 0 4626975.1 4823017.1 0 2910687.9 0 0 14826268.2 13383660.8 19405047 6638350.9 157.5371_121.3 C00968 35-Cyclic dAMP M+2H Unique NA 157.5371 121.3 4 157.9301_55 3725226.7 0 0 0 1268644.6 1574644 0 1675835.2 4448586.9 1300376.4 9946963.1 6197509.1 1108719.1 0 0 685324.2 2017820.9 1750331.2 2791994.6 1410130.9 1643470.7 1450406.8 1131281.7 5430865.2 0 0 0 1181035.5 1591930.8 0 0 1907242.7 2668930.3 6340732.3 1903444.7 0 0 2047524.8 0 1374995 1686928.7 1724165.4 5442155.9 1392187.3 0 0 0 4386021.4 2761102.2 0 0 0 4099103.1 0 3337950.9 2154443.2 1985881.3 0 1431044.2 0 0 0 1330717.2 3047224.9 1158151.2 3033700.5 0 0 0 0 1293478.2 0 0 1304790.4 1896279.3 3273988 0 0 0 0 0 2161856.3 3674444.1 3881536.5 12893240.4 1791639.9 1361012 1479170.6 2247409.8 1564624.7 1137198.2 0 0 3737199.4 6010931.5 2910479.8 0 0 2975045.7 1698518 6059150.2 0 0 3000803 2501610.7 0 0 0 984724.3 0 2676694.4 856752.9 0 0 6148682.9 1352876.6 0 2653848 0 0 1256464.3 0 1031984.7 0 0 0 0 1610555.1 0 1235769 5020581 0 0 7952444.1 1480815.7 0 1126432.3 0 6252880.7 1042828.2 0 0 1691517.5 0 0 0 0 0 0 0 511328 823204.2 1036670 0 3482136.9 3733585.6 5865698.7 2750676.6 1280494.9 1396662.1 2997674.2 1314402.2 3871864.8 2533225.7 1017088.6 1778242.3 2315387.2 0 6409820.2 1678745.3 0 0 0 7873537.1 0 2819867.2 1549931 2082670.8 0 1231586 481648.9 5587570 4102546 1190044.1 246529.6 0 0 2549722.7 0 1653274.9 4187086.5 0 3421258 1057866.4 0 3291617.9 0 0 0 5669525.7 0 0 2744192.2 2738620 0 2833797.6 2770043.7 1066159.1 974401.2 4642207.9 0 0 2901794.8 0 0 0 1236896.8 937864.3 5934227.9 0 0 0 0 782381.8 1380095.3 5346375.3 1534499.3 5311852.2 0 0 3077804 0 2622175.2 1012039.4 0 3610289 5960643.3 3370493.6 974836.1 1045269.2 0 623424.2 0 539790.1 9804135.8 0 0 157.9301_55 - - - - - 157.9301 55 4 157.9386_101.5 0 915718.5 0 0 734489.7 1277738.8 1028051.9 0 854210.6 0 795121.3 1185245.4 313421.3 0 767101.3 1219206.3 1206916 1569493.9 743322.4 833912 588026.2 934211.1 1348191.7 985824.8 1169012 813933.7 700592.2 750818.9 1050505.4 1470673.8 778242.7 1232088.9 1177581.1 909261.8 1668792.1 857732.2 956255.7 1015536.9 877778.9 1018002 1000302.6 1353100.1 1639750.6 1011027.5 546400.8 1091988.9 0 926576.9 712991.3 537027.4 0 0 0 0 0 1075519.4 770002.7 0 1379840 766529.9 1029414.5 1063406.1 1371100.2 604087.3 1417869.2 1192172.6 1263996.7 1069482.6 1100970.9 1518411.4 716811.7 717077.2 725791.7 876000 0 0 1283974.2 1006993.3 888694.7 982728.7 572669.4 784379.2 1311148.5 810672.6 979867.4 551602.9 996947.4 996370.2 909980.2 966454.1 1577074 766169.3 765947.7 1706317.4 0 619605.6 0 0 632172.8 0 0 0 845138.3 1194325.9 765607.5 0 754980.3 622127.5 1374845.9 990805.2 0 877433.8 893422.3 931002.7 1381411.7 790946.7 920435.4 1232791.2 878861.2 1111319.4 1203329.5 1130678.4 1352914.7 699867.8 1129978 991065.8 2198800.4 713115.5 929230.2 811144.9 780764.1 960700.1 0 984621.1 769896 1038068.2 908490.6 0 952585.1 894611.3 1448886.8 847233 859198.4 804481 1308147.7 1831122.2 1421708.2 0 0 1313482 1088448.7 474410.1 1382511.1 828374.2 1558741.4 1639158.8 1028447.2 787331.8 842029.7 1214777.3 1291933.6 962293.8 1150823.3 862639.4 1735267.4 1717316.6 984977 746919.5 1047508.2 1041725 1005037.3 1175309.3 958983.7 1201636.8 629791.3 906395.4 717556.8 605327.5 856787.8 0 751977 615613.9 847364.4 822839.8 0 856219.5 893675.5 735706.2 1008546.2 1050649.9 741431.7 655205.8 687500.7 716979.9 1026383.6 1214444.7 1177026 1588354.7 0 0 0 0 986711.5 2190057.2 848089.4 1020823 1422905.3 1108314.1 0 0 798726.5 0 899928.7 898522 0 1164795.8 1200020.9 1012309.7 758491.7 802549.9 1259175.3 1312800.2 0 0 914265.8 0 1555827.6 974370.6 786566.4 1056836.6 1061930.2 706126.9 793817.5 853783.2 0 843685 817754.1 663626.8 928862 1058384.1 1004629 1303283.4 845677.7 398316.7 579289.8 0 951791 157.9386_101.5 - - - - - 157.9386 101.5 4 157.9826_116.7 7495686 14900784.4 8857325.7 11318541.3 15671584.7 22753324.7 15806741.2 7173767.5 13198319.7 14871017.6 12829908.5 10843112.6 14151726.3 16330861.4 11598543.8 17024719.7 18383989.3 18034142.7 13276925.4 12345316.7 11668987.4 17317699.4 21804016.4 15607519.5 19182863.9 10878582.7 12169344.6 13952930.6 15966530.2 26737743.7 13505482.9 26056764.5 13876274.9 15950093 25774457.4 12092672.5 13212930.9 13935740.8 11956824.7 10331978.2 12028229.4 19012405 16177177.5 13823384.8 7504438.5 11927788.7 10029052.9 16202257.2 11726961.9 8708704.5 9077279.9 17219479.9 9367553.7 11005256.2 12434246.5 22887593 12319094.7 10910229.7 27407789.9 13586536.5 18404058.7 18705563.2 19282265.6 13636870.8 19368637.6 16395958.8 21493556 13836306.7 18372594.5 12920022.4 16126984 14696324.1 10071379.9 11164138.1 10525929.4 8890980.2 13206487.1 10607397.3 10243281.3 12201618.5 10742632 11974968.7 15636696.5 12495678.7 16651360.8 10947185.5 12067448.7 15687070.3 12381422 18886121.4 20613901.3 13670126.3 10412661.3 25890734.1 15890108.6 10371516.2 9840622.1 8449627 10022836.9 7589343.3 9979670.8 9351505.8 14231016.9 18820475.5 15552876.5 7572286.1 10729144.8 6116102.8 27686219.7 16766327.2 16802992.6 10541522.1 9037834.8 12907875.9 19676864.9 11837037.4 13364275.4 12863781.4 12123292 14803574.4 20878052.1 13029842.4 20686129 13071861.7 13564828.7 14851004.1 23433549.1 11448970.2 11114058 9818290.5 14167716 12122570.9 15131252.4 10338378.9 15547448.3 16582799.5 14296658.2 0 16535856.2 14618181.3 13841653.8 12143338.8 12197570.3 13376121.2 16806744.3 19507625.7 14406298.4 14906033.5 3922363.4 23627230.5 27218389.6 9136755 19349357.5 12392188 17763622.8 21342057.2 19961770.1 13106267.5 12429635.9 19539503.2 19979493.6 18357911.9 20207841.2 12328080.9 22771032.4 20828743 16724060.6 11892735.8 13132545.1 20599227.2 12714501 13841492 11838005.8 17082581.1 9614159.5 11944393.7 11942228.1 8796539.9 10222544.8 14957320.9 10500981.9 8873117.3 10871804.2 11981924.4 10695778.9 10748586.7 10654685.5 11042879 10050162.9 15940439.4 10766547.5 10100039.9 8511213.3 10388670.3 16190938.1 15214787.5 15776744.5 17039708.7 10158768 12180266.5 11640397.3 19337977.6 13292326.3 33330696.7 12051028.2 11842635 23543725.9 11519161.8 9731452 12590833.8 9098700.5 17516042 20607977.7 12836152.7 11767922.9 17159701.6 11027711.2 12745141.3 12664636.1 10976890.7 14707824.8 17754926.2 12700126.6 11179872.9 13050606.8 11637566.1 20048633.5 12360670 11893317.7 12516002.2 13360706.2 12123284.1 10714580.8 12667828.8 0 13718305.4 12084162 11953148.9 12909194.8 18566145.8 13440443.7 25155389.1 10634526.3 10273969.2 11641235.1 9380864.5 12616385.2 157.9826_116.7 C14414 2-Nitrofuran;AI3-23606 M+2Na-H Unique NA 157.9826 116.7 4 157.9875_111.2 10246412.2 20585249.6 15162915.8 17785621.9 20493947.5 22571377.9 20542204.5 14378786.3 17850795.3 16043349.8 17804845.6 14966375 19572942.6 18619554.3 12416378 18634235.1 21837997.5 18631822.1 17784277.8 17391289.1 16069214.2 21277191 22822928.5 18842962.9 21957007 17053837.6 11935552.5 8187485.4 19113072.3 27207690.2 13227276 26246127.1 11872147.2 17657811.8 26320845 15764685 15952915.3 18686637.1 16329631.2 14522195.3 12797485.3 21022500.5 15128285.4 16341429.9 13131121.5 17737489.6 14275585.7 18966570 18659738.7 10471512.7 16391492.9 26114515 9294227.6 22342344.5 15970177.8 22325752.2 16447957.2 5523707.6 27151418 18381790.2 20184902.3 21121973.5 19951606.5 12001396.5 21026400.2 18485925.5 21623565.6 18423386.8 20546812.6 17058606.2 14096223.6 15729619.6 15064565.3 14914889.6 20228013.2 16794136.8 16471458.9 14234735.8 10611567.6 15803714.1 14889043.5 12798913.2 21026796.6 16319799.5 18804405.2 16456322.6 15387580.9 17668762.3 16467045.7 20858561.9 22149016.1 17457869.7 14992227.3 23943449.5 18159939.9 15636235.8 15160016.6 15082834.1 16482951.2 17012118 20639507.5 15631063.1 25025996.6 20649561.7 19663715.1 6532151.7 16596977.4 10763039.5 20582856.9 19887560.4 18131249.1 15007147.7 14304981.4 17027419.6 21753439.8 13996755.5 14565527.4 16839391.7 17635632.3 18107275.4 21388806.7 16593646.7 24046507.3 21525595.3 15956165.7 17887542.8 16021672.5 17801690.4 13330456.9 13156306 18148151.1 16361971.5 18327154.7 16388540.3 18026480.9 11511697 15518890.7 10467185.2 19336781.5 18960465.7 18447596 11042815.7 16279228.8 15776139.3 18873161.4 19943980.5 24046235.7 25209634.9 18655173.9 27138076.1 17274738 10537424 22161753.5 17184325 20335318.8 23919213.4 21383547.7 17853378.1 16351567 21941746.7 20958576.4 20898635.7 23352154.9 17877862.9 24378752.6 23266173.9 20233075.3 16981756.3 15506783.6 20426658.9 15103099.8 16943469.3 11761133.4 21580620.8 13851923.1 16150516.4 17887915.2 13134275.2 14787629.2 18843707.1 16992074 12364930.6 17296402.3 16471129 16552905.5 16084308.5 15089555.7 14032393.9 9313417.2 19162103.4 16358015.8 13440002.1 13333673.3 11126253.6 17826136.2 18953158.6 15918565.4 23228052.6 10734098.2 19142921.6 16516697.2 18600378.3 17170070.3 31580256.1 15400442.2 14419717.2 15437111.9 15399807.3 14018428.3 15131718.7 12569025.8 18190329.1 22721325 16269978.5 15158906.7 15941039.8 14654238.7 19826713.3 16742291.9 6264241.4 16693662.4 20420022.6 18911464.2 18340162.5 16726222.1 16645094.9 18717160.2 18888256.9 16754407.2 16854692 18469701.8 13028053.6 17294814.9 17595338.4 14231159.3 19328028.8 16720041.1 17211079.5 19104188.5 22167500.1 17667056.1 27203833.2 17237414.9 14318660.6 7028079.6 14473124.5 18919986.3 157.9875_111.2 - - - - - 157.9875 111.2 4 157.994_288.4 1452751 986607.2 785031.5 0 971978.3 2265177.9 1983981.6 1514365.7 2175234.2 1522618.3 2685458.1 2081640.4 1445971 1970906.5 2531806.5 1617498 1173149.6 1268905.8 1647488 2126982.2 2082281 1653497.9 1751097.4 1402990.4 1893008.3 0 0 1660885.5 2181374.4 1812354.6 1932688.5 1159853.1 881496.5 1030242.5 1885131.2 1605341.3 1251685.7 1701041.9 1203495.6 1369596.9 1144046.4 1041120.6 1598506.4 1224155.2 1554820.8 2104536.3 995988.6 1932317.4 1060560.2 0 0 0 0 0 0 1641720.7 600402.2 1914540.1 1342898.4 1088607.4 2353235.9 1462303.9 2205596 1424648.5 1128475.5 1918916.9 974226.6 2638250.7 1729247.9 1508089.2 2063168.1 1705733.4 2265081.4 964561 1254586.2 1047726.9 954193.6 1758955.7 1425783.4 1682548.4 1347718.1 1604041.7 1376060.7 1219558.7 1225379.3 2017866.9 1316823.8 1644318.8 1140282.2 1009812.7 2155370.9 2146153.3 2171621.6 1349436.2 1678709 1659602.1 2245871.9 0 0 0 0 0 0 2776763.8 2317625.6 1980190.7 2314168.5 1181619.2 1579978 1270443.8 1678411.7 1772263.1 2567298.1 1554228.7 1461084.8 1504473.7 1829278.7 1646827.9 1505844.2 1446099 1100920.4 1591129.6 902103.6 0 1815726.8 1501629.1 1295093.1 824575.7 1672005.2 1970235.8 775767.6 1940773.3 926469.9 1734946.7 1806208.3 943906.3 1514903.7 1711060.7 1745703.8 1071669 0 1563376.3 1140630.4 1736504.3 1420253.5 2387448.6 0 0 0 0 0 1531854.4 2212027.6 2283253.1 1460874 769318.8 1425031.2 1592437.1 2437963.7 1624224.1 916198.8 1388406.2 1964267.9 1854702.7 1550561.3 2443902.9 1852013.8 1694014.9 1685293.3 1302158.5 1353369.8 1896627.9 1054725.3 868712.9 989749.7 2196115.1 1368028.1 2006954.7 1552897.4 1273599.3 1352861.5 1910269.7 1620464.6 2009314.6 950945.9 468556.4 2155284.9 1747147.4 1514839.4 745397.7 1565537.5 1971974.6 1224509.2 1453272.5 1409995.2 1835105.3 0 0 0 0 0 0 0 2398899.6 976846.2 437974.2 1294581.1 1599561.2 2052157.6 1922177.6 1427217.6 811617 2737275.9 2256371.7 1517489 2065565.4 936153.7 1183646.5 1688035.4 1453919.6 1765878.1 1647963.6 0 0 0 0 1446258.5 1588014 1013250.2 1724416 1176381.4 2001850.4 1726343.7 2252722.5 1911763.7 1388377.2 1816738.7 1422588.1 1689127.9 1692499.5 1072135.4 1659862.9 1553381.1 1275327.2 1311140.2 0 1163317.3 157.994_288.4 C14531 Azomycin;2-Nitroimidazole M+2Na-H Multiple NA 157.994 288.4 4 157.994_86 665868.1 1893827.9 763599.2 0 565004 1462699 1244240 1179375.8 1288100.9 1277167.3 1170122.3 1163948.8 1176769.1 1696864.2 1009245.5 1303276.3 1429456.8 1164571.5 1150799.8 1141899.7 1145438.9 1029920.6 1034331.9 1122179.8 1191536.2 0 0 537830.3 955295.1 929257.9 1889529.5 841482.1 909906 1175492.9 887122.8 916202.8 801012.8 961612 667135.5 961757.5 909080.9 818639.3 1511444.5 998103.6 658718.1 1617776.9 964435.9 916183.9 776743.2 0 0 0 0 0 0 772839.2 562934.5 643120.5 1167805.1 765387.3 897075.3 950799.2 1212360.9 827076.8 1065541.1 1099615.2 774811.8 1068158.8 751766.4 927850.4 1123745.8 1823103.2 1424080.5 1886121.7 0 0 653737.2 1435287.2 1105496.7 1112682.6 953524.1 698796.1 988939.9 1200546.5 768336.8 887998 962263.5 913560.1 1360986.8 1226271.8 1117136.3 1741936.4 1403655 1039618.5 1445186.4 1043088.4 1193677.2 0 0 0 0 0 0 847997.1 1660043.2 2018642.3 1636158.2 1011944.9 841272.6 1217094.8 1259525.8 864667.2 1220833.9 939303.5 828571.6 951236.9 1755583 868659.3 1140794.8 1263152.6 843095.5 811723.5 1136571.3 0 699756.9 802582.4 711841.6 792498.4 900940.4 1283253.6 1019384.8 1209217 705580.6 1117733.4 862432.1 1438700.2 877265.6 853524.7 1741610.4 1253744.4 0 882647.1 833310 926471 1458270.8 936383 0 0 0 0 0 695984.9 979182.7 1232618.8 1255139.5 944997.8 896348.6 1138144.7 1008051.5 788152.6 871402 863693.5 939171.7 1161894.5 1205824.2 800220.8 1369024.6 874381.4 824775 1976086.4 1047794.4 1214889 1809059.3 1335906.4 657930.8 790414.5 794740.8 1484554.2 1460424 737867 914263.9 882834.4 851535.7 837958.6 1382181 1914922.6 714112.8 918069.6 747061.6 868224.5 949038.8 906588.9 808786.7 1442274.6 798868.7 822647.4 0 0 0 0 0 0 0 633038.5 828711 770984.8 810790 1002569.1 730998.6 801474.2 1206724.7 733711.4 762962.7 844024.2 0 1124847.8 1069289.1 845601.6 967098.8 1059086.4 1223240 1221667 0 0 0 952642.3 1487568.4 1166022.1 971919 859484.7 909303.3 2059343.2 1258160.3 1011000.4 1829525.2 897968.3 922065.6 750180.7 1083262.3 906834.3 1078346.6 1084109.3 1623966.3 1096682.3 869661.7 0 1752410.8 157.994_86 C14531 Azomycin;2-Nitroimidazole M+2Na-H Multiple NA 157.994 86 4 158.0125_118.5 0 0 3147798.6 0 4161529.6 4627655.9 707171.6 0 4367821.6 0 3091453.1 4105336.6 3442352.9 4447060.6 0 0 0 0 0 3335072.9 0 3737446.1 3823984.2 4289721 0 0 0 4236448 2603845.4 0 0 3127792.6 0 0 3333723.5 0 0 4873970 0 2309407.3 1952443.7 3292817.3 0 0 0 0 0 4161882.1 7771115.9 0 0 0 0 0 3484908.6 3325450.5 3136096.4 0 3772551.3 0 0 0 3757322.5 2916938.8 4297066.5 0 0 0 0 0 1961770.5 2708927.3 3039120.4 3619643 6950402.4 8043137.6 3385213.9 1855973.5 4398623 0 2205882.5 2744720.8 3138973.3 4347813.9 3853678.5 4267100.4 4272156.3 0 3939001.9 3718732.1 3699319.3 2114701.8 4555425.5 3300622.2 1136734.9 4082287.6 2365013.7 4849767.6 5731440.8 5831888.2 7180515.1 7361690.4 6451542.7 2846634.3 4989687.3 3545550.2 3320208.6 0 4040495.6 0 4033677 0 0 0 4942557.8 0 0 0 1870164.8 0 3380260.8 0 3479771.3 0 0 2311061.4 3566059.2 0 0 2732207.3 3531309.5 0 0 3159326.8 0 0 2983263 3700513.6 3404000.1 3622368.6 0 0 3133867.7 0 2884435 0 0 0 0 0 2559622.5 0 0 0 2158129.5 3265383.8 4200081.5 1955090.9 3649277.5 4620187.8 2581697.8 2944092.6 0 0 0 3052888.1 0 0 3572685.3 4286710.4 0 0 0 6885535 0 0 2813359.5 0 0 3923816.7 0 4854737.9 0 0 0 0 0 0 0 0 2266367.1 0 5388226 0 0 3722257 0 0 0 6335006 0 0 0 2856277.9 0 0 0 0 0 0 0 0 0 0 0 1593979.2 0 4696594.3 0 0 0 2702051.5 6773132.9 6814723.9 2241701.9 0 3172046.6 1786443.4 2784689 3421317.3 3911220.9 3322255.4 4106632.8 3942673.4 3506339.6 4463063.8 4260083.4 2973950.8 3742390.4 2590045.5 0 5013398.6 3368744 3695562.6 5115240.3 3615514.8 0 158.0125_118.5 C14179;C18931;C19600 Sulfoacetate;Sulfoacetic acid;Pyridinitril;Calcium salicylate M+NH4;M+ACN+2H;M+2H Multiple NA;NA;NA 158.0125 118.5 4;4;4 158.0397_77.9 16412893.3 45966594.1 27918092.2 34947934.1 13008815.3 4723823.8 176433.7 22857359.3 8209980.4 5992060.8 9572072.4 6721473.1 15770812 7782535.3 8824035.1 0 6747383 540110 14074874.5 5045360.3 10479954.9 9242046 9846290.9 9097437.6 6798644.4 42362078.7 40905695.5 23772878.5 5370062.4 0 11312277.3 0 3900123.1 5250042 5708826.7 16757168.8 6739706.9 6266525.8 13760696.2 16683417 16636254.4 5644877.9 33072424.6 7904222.7 3321265.8 7864815.7 9778754.7 34270794.1 27762596 24860040.9 49336981.4 47161658.6 285405772.7 365729536.2 0 1733401.3 0 0 0 0 0 1673485.6 0 0 0 0 0 0 0 0 0 0 0 0 59749551.1 92464379.5 0 0 0 698956.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7058285.3 9816489.8 39088861.2 29489659.2 12894318.6 14309935.4 5053502 3922462.5 4071802.3 5498048.2 4816761 2990697.8 4802544.9 7033978.5 6545919.7 5044634.1 4997675.4 4536016.9 3898221.2 4595377.1 4604210.4 7139168.4 3821962.6 3445988 4933625 3700446.3 10634055.3 4850348.4 6853571.5 7317397.7 4774157.9 6215940.6 4459953.6 5873243.8 4463490.2 4410939.2 4662964.3 4240218.8 3146267.9 4303003.2 3695750.6 3515255.5 4976521.9 4406505.2 3263457.3 4887979.7 4564714.4 4027969.1 5202896.9 31932118.2 64507516.7 508225668.6 186231425.3 443226905.1 1556189.6 0 0 2008446.3 0 0 0 653401 0 0 0 537703 0 0 0 0 1477788.3 1484691.8 0 186994.4 0 0 133557722.7 3098109.8 0 0 0 674665.6 378081.2 0 295932.7 820807.9 0 0 0 1857417.4 155842.6 130033.2 0 2973448.7 0 1613820.1 0 0 0 11330070.3 7748204 22931775.9 78622793.9 55910070.9 37060082.4 2126545.4 12397346.5 5762733.1 5017125.9 0 6945701.6 4388153 4390564.9 8241020.8 6291830 8624016.2 7031851.4 8158934.7 4601774.8 2563193.3 4258374.4 4625476.1 4207783.1 9766372.2 5987638.5 72430764.4 104017902.8 10704197.2 7757408.8 1270855 5874263.8 6157939.7 5928337.8 2432584.6 10745308.7 4101205.8 30064850.9 5813835.5 2503575.5 3702345.5 6231237.5 4156206.8 4989230.4 3961296.4 5882661.7 4717568.8 20870901.4 19473319.6 41241483.7 5466379.8 158.0397_77.9 C06939;C11185 Dantrolene;Nuarimol M+2H;M+2H Multiple InChIKey=OZOMQRBLCMDCEG-VIZOYTHASA-N;NA 158.0397 77.9 4;4 158.068_53 14087416.4 5079935.7 6373141.5 6414400.4 14055460.1 8028529.8 7602346.4 7769003 7128788.6 8031597.5 7480471.7 8081193.3 10451645.1 8600345.8 7700991.3 8049544.2 7844780.1 7577800.9 6778903.1 7716756.7 7933655.9 7633256.4 7863642.9 7894780.6 7657510.6 5052281.3 5127934.9 7074269.8 7969124.2 7055692.8 8247386.8 7686287.4 7309267.1 7956201.8 6599685.2 8105396.1 7560475.7 8112334.6 7522131.8 9750914.8 11126303.2 7315051.4 8328153.1 13595584 13997618 10948787.8 14335124.2 15599611.1 5451779.9 5539481.1 8405936.1 3497701.6 3775686.1 3888160.2 10508713.6 9302337.1 10642124 9929653.3 10565999.2 9783059.3 7909188.7 9067277.6 8543503.5 10941445.5 7824878.3 8544668.2 8596288.2 9994095.2 10459829.9 8945047.4 9063382.1 8394075 9751413.6 9274291.2 3976723 4241153.4 10864812.9 10656249 9910410.4 9405059.5 10787960.4 10197638.9 8862787.4 9902251 10954126.8 8481592.7 9812689.8 9843739 8382318.4 8281016.4 7986903.7 10619241.1 7010792.4 8339328.7 9575304.4 9358531.3 10251976.8 3687042.3 3742459.7 3130388.1 4325907.3 4338695.4 4270120.8 5226847 9407450.1 9998543.3 9609870.2 9005914.3 9168184.9 9316243.6 8735572.3 9887591.7 8213015.6 9445629.8 9401868.1 9624243.9 9120886.7 9511493.7 7899552.6 8412400.5 9959299 8594330.9 8094611 4793829.7 8818687.3 9690019.4 6796603.2 8908480.5 8826176.1 9535778.9 8116303.6 8704084.1 8815465.5 8834976.9 10288465.8 7827894.6 8104712.3 8512172 7447546.1 19064511.4 11918124.6 7742184.3 12207494.2 13032906.4 8291976.5 8169937.6 5344699.3 5606035.3 5276613.1 5098237.2 5931618.2 3758910.9 6732805 6338193.8 7288051.2 2941425.2 10228149.4 9543135.5 10948359 9486631.2 8452935.1 10325906.3 9955396.3 9802041.7 7421891.7 7689679.6 9689779.1 9808433.5 5393062.9 9875125.7 10701734.5 9567867 8571128.5 4929547 3778442.6 10479608.1 11236443.9 7519903.8 7950426.9 9725230.5 9831601.6 10114533.1 9439452 11758724.1 11158224.1 10930884.1 9550795.3 9581969.5 10183192.2 10243593 10044357 10536735.1 12735028.8 9568007.6 7420291.9 7652295.5 4982549.4 4895351.6 3800660.9 4945770.3 5090032.3 5129896.3 8952055 7445065.2 8987771 10193391.9 9149180.2 9594561.1 9003706.2 11793028.2 9583658.3 9548864.7 6424445.7 9745104.5 9651053.7 9215347.7 9544743.1 9537480.1 10209707.9 9132776 9309389.4 8468931.3 5363804.7 5435838.6 11251733 9992038.2 9132756.4 10560470.1 12195463.6 10859780 10229490.4 6641944.8 8831525.1 10842581.8 796216.4 9919036 10122861 7258960.8 8215159.1 9510390.1 8785612.2 7488462.5 10419071.1 4399399.5 4206096.4 3741450.7 10603621.4 158.068_53 C18934 Metsulfovax M+2ACN+2H Unique NA 158.068 53 4 158.077_74.3 2094213.1 1398874.1 1225327.4 1254150.7 1764209.3 1296359.4 1385782.7 1396289.8 1313006 1300415.4 1513787.1 1349172.8 1595346.8 1170891.1 1488022 1511886.6 1256747.2 1404602.5 1363648.7 1227836.3 1267038.1 1311053.9 1377202.7 1403118 1238429.6 1219295.1 1158337.4 1262378.4 1488574.1 1485955.3 1211029.7 1489497.4 1070413.2 1361130.5 1316044.7 1133863.6 1322653.4 1400574.2 1619642.6 1587982.7 1733044.7 1396905.5 1448816.1 2146443.9 2091082.3 1840098.2 5378318.5 2176304.9 1095180.7 1125075.4 1500231 2331777.8 1360823.9 1594982.2 1461498.1 1916869.3 1120120.1 1247933.8 1322032.4 1836259.3 1558904.3 1359817.2 1420881.8 1044417.9 1728627.2 1107489.2 2012197.6 1836586.3 2680376.4 1789214.9 975999.7 1265485.2 1831503.5 2100755.5 1162847.8 1129650.7 1557243 1801200.7 2050541 2704211.7 1310683.3 2168837.3 1718956.7 1802035.5 1685632.7 2537456.5 1275831.7 1605752.2 1555507.3 573449.1 1923923.7 1039077.2 895836.7 1115998.9 1719208.7 1364838.2 2368711 316456.9 268482.3 1530941.9 1482703 788902.2 904087.6 1091065.7 1309753.9 1182085.3 1970538.8 1256752.3 1839041.6 2140688.3 1692976.5 1701971.9 1647447.4 1608364.9 1619686 1609431.5 1338351 1213780.5 1198404.4 1437740.2 1314953 1280774.2 1221054.2 831867.7 1140591.3 1415399.3 2617544.4 1238721.1 1015095.7 1514891.2 1620599.7 1469843.4 1585654.9 1565149.3 1800767.2 1338773.8 1129901.5 1863866 1265431.4 2626116.6 1779946.7 3178100.4 1458573.1 1798653.3 1434330.1 1924512.9 1507009 4129285.1 2945987.5 1916454.6 1858175.4 0 955460.6 533521.2 1438237.5 664182.9 1920265.7 919164.4 549094.5 2229540.9 1573479.4 2230974.4 1397639.2 1243746.9 1251609.4 1880819.6 1430816.3 2233261.2 1456636.7 1697153.7 1727026.9 2179085.1 1387731 1667391.3 36466.1 1518095.8 2163648.3 2158220.2 1144642.1 1954291.2 2213066.3 1007487.7 2204758.4 1822007.9 2080244.5 1481903.3 1843600.3 975220.3 2251243.6 1954757.3 1815700.6 1470900.1 1611452.9 2118219.8 1244861.7 1502719.3 1314860.1 1147138.1 1414327.3 1721109.6 551902.4 595262.7 2135510.3 906350.1 1924803.1 1871568.6 2288087.3 2478238 1749820.9 2000760.7 2266106.9 1391507.8 1464637.5 2725788.1 1187546.3 2028265 1985358.3 1264233.1 1666513.5 2112090 1395205.4 2334929.4 953683.1 914828 1814808.2 2485978.4 1849759 2021349.3 1341621 2130364 1381951.7 929667.1 884486.6 1375609.7 0 1303265.2 1231919.2 1514769.5 1315823 1676191.4 1532562.7 1344655.2 1473324.3 297154.1 398255 801655.8 1586161.9 158.077_74.3 C05079;C07434;C18259;C18770;C18878 Nalidixic acid;Phenobarbital;1-Methoxypyrene;Triazamate;Oxabetrinil M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2H;M+2ACN+2H Multiple InChIKey=MHWLWQUZZRMNGJ-UHFFFAOYSA-N;NA;NA;NA;NA 158.077 74.3 4;4;4;4;4 158.0811_92 9066992.3 10566260.5 6178242.2 6884598.8 7164929.8 7112892.2 11004498.6 9926168.6 10980779.2 9566445.7 11725186.7 10065356.1 6067971.1 7766154.6 12155171.4 8015567.5 6479129.5 10417875.5 8290410.5 9755977.9 10350686 10960737 9823885.5 8408506 8431660.7 8329144.8 7400621.5 7833456.2 11662202 12855165.6 8438372.2 11967740.4 4748134.4 7314389.6 10684115 7652241.9 5847731 8856171.9 13084084.7 6733862.5 4920678.4 10427753.5 13191460.1 8788889 7141493.6 10400405.9 10221934.9 10085434.3 5404918.3 6713287.5 12784065.1 15832777 12437252.2 11929183.5 7551263.1 8531148.3 7139552 7030339 8660162.7 9652216.3 10150180.4 10482882.1 9732676 6823242.5 13612508.2 10491596.4 12235881.9 7984618.3 11113287.3 10658951.3 8684155.4 7847593.5 7993575.8 9528818.4 10975012.6 10410781.3 10551358.8 9256829.2 8814402.1 10375301.2 6536836.3 12969850.6 12587617.4 10373827.5 8830467.4 11289863 6318516.1 7768515.6 8815241.1 4824161.9 11095799.7 5942358.2 7173695 6403513.9 8239476.5 6940139.6 9259310.5 5909277.3 7325465.4 11131961.1 11959955.4 7846279.4 8277617.9 9273649.1 8646338.6 6707654.2 9700790.1 7135663.7 9234211.3 11434672.4 13213393.7 9035824.5 11630165.2 9909501.1 10225754.6 13049756.5 9094412.7 7028538.5 7691752.3 7842478.3 7166823.8 8932431.8 7982828.5 8245660.4 7870361.5 8906296.2 12276784.5 7242246.4 7761044 9771745.4 7812951 9176420.2 9055792.4 9043324.1 7689171.9 8104911.8 8362807.4 10397497.8 9581541.9 8632887.6 7722127.1 7638312.4 7793964.1 7235421.9 8821961 13596796 12406417.5 12813977.4 19577772.7 12149331.3 14351041.6 3055972.7 9704126.7 7898034.1 8878688.6 6033943.6 6910661.1 5785708.8 5922906.6 10149782.5 9430035.6 12637808.9 5412778 7864701.1 7351140 12257167.7 7921136.5 9215331.1 10470489.4 8715064.2 9245118 8346744.4 7907043.1 12853479.2 5328697.7 8796307.5 9576641.6 10579202.3 9990624.2 14101920.6 10663075.6 8651992.2 9615641.4 10502847.9 8837614.6 8584017.8 9380079.1 8776435.7 10598385.3 10558017 8111129.1 8780446.5 7245401.3 9503537.9 8630715.8 10228096.5 8117625.2 4814326.6 11830392.7 15873097 7502507.1 7077717.4 9675409.3 7779680.4 9430839.6 10487813.4 13060056.7 14786748.7 11255902.6 8121182.3 8759386.1 9592792.9 10476354.9 11217205.9 10427034.4 11234766.8 10435459 9900755.5 9425040 9807743.3 8829392.6 13788060 7991993.1 9115222.1 10089895.3 10570207.9 7591592.3 7909755.6 6292219.6 8969080.3 8738614.8 7944800.1 6736434.5 6347784.6 10042319.8 8194454.5 6607067.4 11495335.4 6195081.8 9977387.2 8383942.2 9385230.3 6775382.6 5716552.5 5397686.9 8329403 6093494.7 158.0811_92 C00135;C00768;C01162;C06419 L-Histidine;(S)-alpha-Amino-1H-imidazole-4-propionic acid;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 M_[+3];M_[+3];M_[+3];M_[+3] Multiple InChIKey=HNDVDQJCIGZPNO-YFKPBYRVSA-N;NA;NA;NA 158.0811 92 2;2;2;2 158.0869_251.5 2098213.7 956740.3 1456973.9 406341.2 1247178.3 2263773.5 1084814.2 2179660.1 1782596.5 1400780.8 1258933.9 641482.9 1433834.9 1490257.3 2395957.1 1767641.1 2013937.9 1309895.2 2394951.3 1603279.9 1705516.7 1671284.8 1556601.8 2045757.1 2074359.3 1011615.1 836177.5 1816439.4 2484648.3 662021.5 2792238.8 1839248.3 2157707.7 1869802.4 593945.6 2356504.7 2515976.4 2391017.5 2446715.3 2049538.2 1417878.5 1025836.2 972051.7 1431750.5 1789100.7 1167796.2 1609356.3 1545176.6 860746.1 1149628.9 829816.1 832192.8 455129.9 0 1079311 1373673.4 1361170.6 1489022.7 936518.8 1084103.1 1551920.4 843368 1303464.3 2159976.6 1315972 1743127 1558404.5 1897545.8 1240087.9 1514610.1 2031403.8 2678350.7 2683934.2 2475906.5 1809725 1252404.7 1805666.6 1796948.3 923025 1677926.5 2122069.8 2550035.1 1528493.8 762778.3 2201615.2 1080186.8 1859697.2 1318296.4 2471147.2 1001147 767585.6 1781323.4 2142625.3 1074864.9 946612.6 1749057.9 1595854.2 1073338 1175312.8 1828277.7 1302228.5 1536706.3 1270710.3 1220323 647736.6 1311148.4 2781917.9 2384285.6 841794.3 1535938.6 1651894.2 3133930.3 1921391 1990980.6 1027509.4 2358595.2 1979491.5 1025124.9 1802175 1700601.7 1982721.3 1458007.3 1369981.3 1215402.3 1400539.8 2010384.2 634137.4 1052856.2 627109.8 2416820.5 2002430.5 764074.7 2509173.6 1415914 2171675.7 1266038.6 1736207.2 1707336.6 2034695.8 1382281.8 1873395.1 1973215.3 1489365.5 1020088.6 1705729.4 946013.9 916394.3 563348.9 0 1011660.8 1029150.9 653736.4 1428658.3 1683281.5 1493245 1420890.1 1158987.7 1535628.7 1564578.5 1217603.5 1784693.8 1774463.1 1405439.2 1456692 1355954.5 1232447.7 1448796.7 1921021.6 1366815.1 1383553.1 1801317.3 2729274.2 2361494.5 1784339.7 1929956.4 1349971.1 991681.3 1402638 1562615.4 1066763.8 1963429.5 1795947.2 2181356.9 404581 2691421.2 1419781.7 3538056.9 1487817.2 2063122.9 1534040.6 1982858.7 1253410.6 918898.3 1951883.9 2002499.3 917789 985988.3 1158130.1 974954 982650.8 1162779.3 1287031.3 1092206.7 975976 1182245.1 1675345.3 1091608.1 1746273.7 1438455 2024341.3 1477014.7 1080055.4 1531058.7 1280121.2 1193385.6 1329402.5 1328670.2 1258620.6 1659536.9 1166673.1 1386346.7 1238539.7 1526756.2 1299371.3 1568836.4 1331913 1124983.9 1367326.9 1894020.3 1691850.4 1055829.9 1118200.3 1125740.7 1750366.8 1094980.9 1717778.8 1794256.7 1437460.7 2119458.7 1985115.1 2758338.1 1890693.3 3167987.5 3014956.7 2289288.8 3398056.3 3171197.2 158.0869_251.5 - - - - - 158.0869 251.5 4 158.087_19.6 515174.3 432652.4 358215.8 684953.1 316419.7 2590644.2 138239.2 76068.6 5091737.3 4235645.3 511404.6 389480.3 462155 409651.1 585097.9 2646073.2 10136047.1 617433.2 1861739.4 473267.5 221093.5 5020652.8 359947.9 516943.4 460780.8 340505.1 222529.7 1660153.8 8479065.2 405933.8 10449722.5 281505.6 300727.5 491710.3 460287.3 457464.4 537671.7 173182.1 462467 265926.7 4815515.9 237610 428085.3 80852 3536679.1 2119637.9 1454920.1 374677.5 382893.8 491571 143884.7 640530.9 266066.6 171723.9 649345.4 848793.2 1014347.6 804074.1 890809.9 950685.8 829718.2 911584.7 931965.7 995227.9 986226.5 1034860.1 1147948.2 1093766.3 1039903.6 1677440.6 1346676.5 1300586 1478767 1667295.3 1255053.6 978054.8 632954.3 1293521.2 1322327 1174252.8 1196625.1 1104560.7 7854259 1237308.8 1188554.4 1091350.5 1159440.1 10472346.5 1385171.9 1107067.5 1321248.5 963566.9 1034742.1 618831.2 911431.9 687759 1096608.7 721033.1 608484.6 593965.5 1561809.6 418372.8 393277 1073905.5 550560.5 466360 6632961.4 2718217.2 626550.3 8298210.3 519876.7 7511505.7 659298.8 522652.3 538756.9 527961.7 3723322 554953.4 2482037.5 602635.2 477701.1 508907.3 483692.8 428234.4 457979.5 387415.5 528040.5 445445.1 577448.3 8640586.9 640976 1655664.5 496971.8 10827973.3 417671.9 1269351.3 5187380.7 515970.2 485902.6 398968.9 519319.3 1310573 516851.2 523941.7 502271.8 502109.8 410329 340107.2 376633.6 678163.2 1040352.7 567902.3 663517.1 2202245.9 729605.8 844215.7 647580.3 612165.6 724165.1 889675.9 778642.1 769008 773727.1 861726 2988345.8 850150.1 721614.7 781693.8 806383.7 866772.6 818478 758139.7 791618 1264250.6 1340188.6 731788.3 846673 727645.2 741975 780074.9 772386.6 762852.2 816600.9 787578.8 785925 706600 14244675.2 830573.7 868469.7 812915.1 822192.2 800369.3 721635.5 605113.3 11199003.1 897020.6 677208.1 1299425.3 539468.7 636110.6 313736.3 475474 4530341.6 714483.5 748004 7993083.4 776908.5 912020.6 691351.4 731631.1 751404.3 849925 717388.8 513445.4 684236 740506.9 400676.6 774151 790147.3 772019.8 10183259 744017.5 688855.8 1228193.1 652103.1 723386.1 691866.2 706862.9 521553.5 664423.2 811078.2 619500.8 618486.5 359401.7 646047.9 795500.5 697919.5 608687.5 687050.8 403204.1 1212623.7 1573707.9 6879818.4 2480637 1417849.6 1380925 1528971.4 158.087_19.6 - - - - - 158.087 19.6 4 158.0925_81.2 4467995.2 3276706.5 4306656.5 4309895.4 3857925.7 5271892.7 5014157.8 3933052 5226090.8 4002945.5 4510837.6 3275280.7 1930951.8 4238594.5 3352169.6 2399511.8 5010724.7 2852865.4 5973625.3 5244188.3 3985114.6 5753597 4280060.5 5337650.5 3949735.6 4870303.2 5095259.3 1368862.1 9178523.5 5745987.8 6125442.8 5673657.3 4369280.3 3102523 6095545.1 4330110.4 5003809.2 4091883.8 5815031.5 2554746.9 2462958.5 3646561.6 3237919.4 4924675 4204827 7857987.8 4967113.2 6442799.1 4019388.1 3368741 5053935.5 4916041.2 6608014 6634938.5 3046352.5 3049970.8 4828278.3 5112328.8 2832034.3 4566004.4 5009115.6 7224432 4571075.6 3309478.1 5484682 7568063.6 6745510.2 4788999.4 4169982.4 6052595.7 5029100.4 3686243.6 4136401.8 6365923.1 6194489.3 6172040.7 4384062.7 5964397 6073623.5 6449581.4 4555249.1 6994394.9 7574686.7 3296805.1 3964411.6 6889933.2 3701233.7 3714332.4 4190599.8 2469553.3 3758291 2737676.8 1016744.1 4879067.2 3715149.9 5130447.5 3925665 3976634.5 3860591.3 4284163.1 4818113.9 4880278.8 4899687.1 6443964.7 7547902.4 5146262.3 5635725.5 3568112.9 4872238.3 8892998.6 5361120.7 4486380.3 5782727.2 4319171.2 5911397.4 4463174.5 4553000.7 3787841.2 2824752.2 3767084.9 2896341.5 5893897.1 4172877.5 4024459 4496350.8 2260982.4 7614866.8 4704149.7 2784603.8 5504361.4 3478344.9 3798737.5 4200117.2 4257035.3 3241316.2 3415334.8 3400717.5 0 4399560.4 3603593.2 3789945.3 4114859 3307140.9 2845578.6 4392605.1 4172592.5 7043302.7 7151254.8 7636727 4278188.5 7515001 1172146.9 2676859.8 2245465.5 3812506.5 2206428.6 4189375.4 3932595.6 2539579.9 5078829 4116573.9 4540120.1 2827886.8 3965356.1 3392310.2 4840828.9 3894710.9 3679426.4 5708460.9 5884639 4742628.5 4926398.1 3264604.8 7333034.3 1897650.2 4302494.6 5556140.8 7080043.7 6429430 7298197.5 7345378.2 3579916.5 3359758 4802490.9 5337540 3920446.4 4592618.5 4597807 5419033.5 3499014.2 3849479 4383186.4 3873335 6423461.1 4804869.9 4695763.1 5115176.6 4257878.1 4089946.9 4081408 3827727.1 3518055.7 5075725.1 3401530.5 5589691.9 5254493.7 4290276.6 5576224.5 5660446 3025309.5 6237961.1 5624207.4 4897594 8321419 7428139.9 6686372.4 6554236.2 3487790.4 3933739.6 5650776.7 4975551.2 5799762.1 5261715.8 4832850.7 4790963.4 7041962.1 6941561.6 6216604.7 4185520.7 4171086.3 3128228.3 1888212.9 3351150.6 3593389.9 0 3992535.9 2893141.8 4690307.8 2865933.5 3697417.1 2798682.3 4837009.5 3075955.2 3300168.1 2712371.5 2839706.2 3712135 158.0925_81.2 C00037;C01837;C06808;C07514;C07884;C19445;C19539;C19540 Glycine;Aminoacetic acid;Gly;Nitroethane;Acetohydroxamic acid;Amphetamine;Dextroamphetamine;Methyl carbamate;245-Trimethylaniline;246-Trimethylaniline M+2ACN+H;M+2ACN+H;M+2ACN+H;M+Na;M+Na;M+2ACN+H;M+Na;M+Na Multiple InChIKey=DHMQDGOQFOQNFH-UHFFFAOYSA-N;NA;InChIKey=RRUDCFGSUDOHDG-UHFFFAOYSA-N;InChIKey=KWTSXDURSIMDCE-MRVPVSSYSA-N;InChIKey=KWTSXDURSIMDCE-QMMMGPOBSA-N;NA;NA;NA 158.0925 81.2 4;4;4;4;4;4;4;4 158.1176_49.3 58560751.5 57249826.4 40423767.7 36311942 54264070.9 42141607.8 45978563.6 82397888.5 94115466.1 132788106 27289301.9 86312233.7 109202850.4 133421104.7 66676258.3 28748954.7 74953947.2 70582638 195107784.8 126670934.2 108212040.1 186527411.2 36741561.4 198548010.7 52056185.7 40562418.8 45885856.6 156905855.2 217464252.6 37589025.8 86070299.5 92730082.6 43084464.5 87748039.1 168490408.4 34560669.2 212775543.7 51378732.4 107240626 102385605.1 61296934.5 95413426.8 70310670.5 97146852.7 101252575.4 37145491.5 30423036.6 78364213.1 39285003.3 38451280.1 19712100.6 32366697.8 58357076.8 53303579.5 122220999.7 35339691.9 60965058.9 66520177.6 96263225 82323737.8 286661639.6 57481453.8 33280132 106630724.5 268875277.2 64894077.1 96609691.3 49810311.8 103525511.2 76845331.5 63621121 200047345.9 126181390.9 96450716.6 50646259.3 50624458.9 170444383.8 136520521.9 40910039.4 79388062.6 94676268.6 63146457.5 97803676 74253298.3 42072723.5 82079346 41649874.1 80123619.2 98123049 63003075.1 59166159.3 90118595.7 60402513.8 86270026.5 85251971.9 36504307.8 41377928.3 49790333 50307428.6 23791799.1 30543780.3 52869905.2 53863326.1 95857895.4 99861703.7 92749275.6 66594361.9 115822712.6 104420222.3 70880223.6 125450427.9 115434800.1 143194203.3 63267656.2 82575000.9 296173915.3 104350666.8 61870070.2 101415751.6 80062556.9 76661892.9 67916538.1 70081329.9 51702275.2 66278383.7 49020862.1 51152395.6 63182668.5 65329078.5 61420237.8 78116303.6 101509194.7 128310445.5 130854355.6 80891781.2 93538477.3 61939750.9 37276810 75221801.1 88746130.8 66343068.1 341467323.6 72100831.7 93941184.3 72956517.4 54914509.9 50642553.6 51554181.7 42536707.5 4754586.4 44543613.4 14931814.9 124781022.8 42152594.5 147902963 20732263.1 36719563.4 104483402.9 99369103.4 176994046.3 86325346.9 96469529 85131666.5 190913196.5 74180659.9 138465334.8 167458882.3 87623051.1 102448215.9 33761809.5 150063393.5 24464356.9 87312324.3 50859628.8 29196529.3 90716554.9 101495004.4 163284828.3 120245107 94943488.3 110187046.7 98907624.6 81353657.7 83939750.9 41888401.1 30217284.1 172759305.7 21484835.2 95984552.8 25149954.8 103053318.8 18990025.8 106739762.9 49453965.3 161037391.5 89760344.7 50386898.2 26414857 6130272.8 18881443.2 46433916.7 35207638.9 121633826.9 67941282.3 43538074.6 111721507.2 69278790.8 94646724.5 232632134.9 109737167.1 56507237.5 57720355.5 112175268.8 117129855.9 48777128.5 46558016 271169524 91477647.5 67096902.8 52711009.7 52204681.8 78636266.7 40850792.3 50106077.1 52036007.6 172738013.7 126620954.8 40118872 54147545.7 56405496.9 89156464.5 59284590.9 65671030.9 52845075.6 55402994.4 55720553 95834830.1 152805665 120406954.6 87249427.3 139009236.9 126673695.8 59145935 49414860.2 45906100.8 20834786.7 75929452.6 158.1176_49.3 C08283;C10155;C12535 Homostachydrine;Lentiginosine;Tranexamic acid M+H;M+H;M+H Multiple InChIKey=XULZWQRXYTVUTE-JLDDOWRYNA-N;NA;InChIKey=GYDJEQRTZSCIOI-LJGSYFOKSA-N 158.1176 49.3 3;3;3 158.154_26.8 14716587.9 24798935.6 2080968 0 3513412.4 0 44591648.8 1425538.7 493568.9 19230353.9 5947467.7 1447518.3 6389417.6 0 5779006.1 11961152.7 8087577.2 7616343.4 8626003.3 786120.4 12377084.8 29605797.8 41120757 7382988.1 2856738.1 0 2568562.4 14245295 10368038.3 1860606.1 10336708.6 7020361.7 8424059.4 10243617 1563278.9 9745206.1 4174772.4 1543927.1 3709983.9 5856371.3 5119302.7 789873.2 6130235.7 5172725.7 22257930.6 4719294.6 12931474.9 558415.2 0 0 33945850.4 23489257 1873675.1 1409372.2 3252435.2 3760396.5 2883952.9 806192.3 6395468.6 5861758.2 4751105 41198991.8 3367912.2 4900480 35414900.2 14978029.2 5224539.3 10199248.7 3134548.1 7023876.6 23305157.4 25598003.1 3106292.3 313554.5 1670264.3 1093480.3 6056392.9 7992252.9 784132 3643391.1 8771054.2 7319043.9 2461622.9 1639920 4372283.5 9500066.1 4989439.7 9303618.2 3456670.4 9216800.9 12337591.7 2600751.4 34486431.6 3264673.4 0 4606902.1 970068.3 4373608.1 2161979.5 29700151.4 15045902.9 5582188.4 3337196.3 6812153.7 4477298.3 5638465.6 5122650.6 6799886 5287766.8 7079302.7 17443387.8 7232338.9 20408052.7 6838742.1 4182473.1 11266207.6 5164631.5 7129458.1 8114078.8 7648094.6 4736245.5 4702772.8 4610714.9 4094808 4358888 60399038.8 4214359.4 5327058.9 4346960.8 7264822.8 14535845.9 4474867.9 7320336.3 5341634.8 4859103.5 27390077.1 7298802.7 3468574.1 11516034.9 6317405.8 5694032.2 12392921.7 5376501.3 6756647.2 5400015.5 57637104.8 3655206.5 3818024.5 15076084.2 31984511.2 1400205.4 1393548.4 12155898 6691415.8 1461619.6 12268132 2865778 8109019.8 1943268.6 5669912 11144334.1 5048564.1 2779991.3 3072795.2 3990873 40013280.8 2953950.5 4292942.6 7430593 10688520.3 4366635.7 7207903.7 4984428.2 3649072.3 1765048 13681367.8 1980816.5 16683699.1 8605782.7 2723568.1 9634663.9 29313953.6 4953846 3400914.8 2172739.5 14505987.6 3696377.7 6059920.3 1775691.5 3451548.1 13183145 20295138.6 5762177.3 2748772.4 5219203.6 3437954.2 2034056.7 2530004.5 40658499 23357453.4 531379.2 1911145.1 13345480.1 8552453.8 2190557 19650626.1 9775101.3 1944431.8 1316697.2 4466314.5 43637766.6 39923655.8 7364073.1 7363149.3 5853782.9 10912956.3 1620844 44814796.6 9016119.7 1005831.9 1988824.9 3729557.4 30042 2932778.9 4224610.8 3413883.4 13309516.6 10140040.5 2739147.4 4187540.7 4007969.5 7978192.8 7311352.1 14498922.8 0 12442335.2 6819303.8 5244710.9 3071651.6 1623711.9 1012121.9 3280891 3638805.7 236984.7 2972749.7 25042265.2 17856590.4 158.154_26.8 C13915 Hexadecasphinganine M+ACN+2H Unique NA 158.154 26.8 4 158.5268_88.1 1744238.9 443076.3 1131735 220364.4 0 0 1178200.8 992776.3 482376 985239.1 967177.7 509875.3 1613113 0 1036208.5 0 2350183.3 0 0 1055645.2 0 0 0 1749103.4 0 0 0 2225589.3 0 0 763659.9 0 0 1160386.4 3116194.6 0 0 0 646079 0 0 0 0 528123.5 0 471181.5 0 0 4160741 1215569.8 0 0 0 0 0 0 1713346.6 0 5849706 1370783.5 0 0 481421 1550310 1676001.1 1562621.1 0 1646719.6 0 818647.1 0 1452567.1 1999816.5 1737055.6 0 0 0 0 874612.2 0 1964443.1 1080059.2 1148475.6 1173041 0 1857611.4 549626.4 1257713.6 1026973.5 480634.5 1690254.6 1022903.7 1386217.6 505124.6 0 986137.8 1392648.5 0 0 0 0 0 0 0 2311735.8 323273.9 1419505.1 0 0 0 1989696.9 419701.3 2675679.7 1219597.3 3188643.3 3191163.2 1596189.8 663321.9 267442.2 892355.6 991290.8 2900273.3 1106807.8 844011.2 782576.8 0 0 618259.2 1104088.5 3198661.8 1045650 304063.4 1437734 531849.9 657307.5 563977.1 1674584.7 0 775447.8 859559.3 565720.8 510381.7 2114849.4 561580 396791 627499.1 0 0 0 0 0 0 2201527.6 565512.7 1266619.9 654034.9 0 630664.9 1145589.2 1528191.5 766187.9 452345 1207439.4 595453.3 990315.5 1173438.4 546098.8 871702.2 1089744.2 1016231.4 1488555.6 792315.6 802555.6 0 452954.3 1468717.8 0 2203406.9 1069201.8 736710.8 1404293.1 1199249.5 1028621.1 1033623.3 1454298.8 801082.5 860696.4 1058058.4 973550.6 1505061.7 957399.8 1137439.4 529114.9 6107018.8 784787.2 1547991.4 1418667.7 0 0 0 0 0 0 519675.4 1492718 1335629.3 1555539.4 1827162 583630.2 1112900.5 2427330.6 2438381.2 732054.2 3043293.4 472534.8 525672.3 1550525.2 654780.1 491396.2 1775265.4 0 1242959.7 0 0 0 5531180.6 1045961.3 663716.7 551853.8 1881334 535517.9 494774.4 965837.4 630125.2 0 864056.4 686377.6 718396 714245.4 1529128.6 1132822.5 943451.7 975896.6 1118041.2 1812794 802897.6 495190.6 158.5268_88.1 - - - - - 158.5268 88.1 4 158.6082_49.3 523799.8 0 282437.9 0 3394067.4 6790090.2 1444678.6 559744.5 1397900.9 1316223.8 898675.9 888911 1010128.7 2076284.6 1142940.8 847055.3 2619015.5 2847022.8 1115451.3 792905.2 942387.8 1051179.9 2025319.8 2480719.8 938542 2090327.6 4636844.9 0 1139344.6 2017001.3 949937.3 0 763424.2 1103602.7 1051861.8 2480514.9 1908583.8 1957701.1 4207539.8 1298170.5 2976869.2 2820195 947990.1 6364400.3 1226849.2 687059 466615.9 0 1333953.1 8422907.5 0 0 0 0 1559402.1 641119.4 1352634 1668438.3 7668303.8 928760.1 3439383.9 1248149.5 2588496.8 913124.9 2791131.5 853985.6 0 1007081.9 1646683.9 878342.6 5317009.9 1531231.5 750427.8 743873.7 0 0 2210762.4 827662.3 707213 869053.6 573147.1 2190544.1 575533.1 7829062.2 917986.5 0 1115060.2 2404845.6 1444018.4 726616.4 0 459217.6 1955655.1 3244594.1 2851028.8 586072.5 1262889.1 3884290.3 0 0 0 0 0 924794.2 964972.8 1601979.6 3907476.5 899196.1 2462888.3 1696589.9 1897294 1930886.9 952685.7 706995.9 944743.8 747280.3 775672.9 2429289.3 776759.8 975229.2 2465666.4 838814.4 758437.3 0 1232267.5 746895.9 0 4884377.5 822396.3 874276.9 992166.6 1480912.9 0 903958.8 593951.1 4624070.9 1041235.8 0 1997965.4 7256863.5 5098118.6 908257.6 7486128.6 4247568.4 1812092 1323960.3 0 4514817.4 0 0 0 0 843487.2 1345410 2798641.6 7562816.7 4540055.5 836177.7 0 2659118.6 3544660.9 831762.5 5607884.2 2058788.8 1952279.8 1291549.2 1002101.7 0 1504486.4 3154412.4 1174496.3 1113660.9 615508.4 0 0 1146855.7 272498.6 1703390.4 610477.4 4579064.3 821787.4 976442.9 0 298214 2851073.7 1211830.2 729801.6 1550511.5 2513632.4 2726174.9 1930875.3 306276.9 584310.3 1785209.4 943073.3 2016000.4 0 0 6978967.6 0 0 0 780323 2511849.4 3348609.9 451468.3 0 2934884.3 3395958.2 190221.8 2411030.9 463832.4 2731073.7 3124207 1887003.9 410224.8 598667.7 505294.2 843039.6 447121 645142.8 3161078.3 0 0 1547574.7 2554852.1 4875209.4 2797135.8 556455.9 1507331 1201957.5 0 5465610.5 313521.2 0 657665 0 1205693.8 1328932.3 6929487.1 5710572.6 0 283284.6 0 0 0 3375686.9 158.6082_49.3 - - - - - 158.6082 49.3 4 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10032111.5 10987785.7 10393108.7 9866594.6 9909066.9 9403436.4 6367329.9 3011141.9 7142702 8717954.8 8640793.7 6578629.5 8714122.8 8092169 9329287.6 7157799.4 9016392.4 10340604.7 7611957.7 8163760.6 8235848.1 12297544.2 9506030.7 8650465.1 9741078.4 10068792.4 7764087.6 8203843.5 8232869.5 7429396.2 4976982.7 5427609.6 5583553.2 4228768.9 3057965.3 4651370.9 7980387.6 7663506.2 8414279.9 9275768.6 8530292.2 8944640.3 9685763.1 9212719.1 9564303.7 9747191 10541240.1 9313379 8861817 9004103.5 9676097.5 10752023.3 11267046.9 11569570.2 12901635.5 4465927.3 4020574.5 10002916.8 9268225.6 9592227.5 9307455.3 11246915.3 10919439.5 9570372 10873687 9727042 10162827.5 11406855.8 10374702 9482245.5 10437727.5 10503223.9 10148575.8 10822006.5 11224792.6 11067599.5 13450397.1 11558094.7 8712715.9 5821690.4 3055720.6 2476189.6 4508372.4 5312240.2 8956700.4 12229572.4 15778306.3 11085591.1 9408426.4 9874990.3 8546165.5 9352184.3 9032038.5 8994734 9523975.4 9335478.8 10059018.6 10870717.1 10303204.5 9200470.6 10781704.1 8970508.6 10319166.6 9185792.9 7640322 9065003.5 10020896.9 9154430.4 10262383.7 10327909 8831543.5 10208971 10163611.1 9316052.3 9434539.3 10498452.4 9138749.7 10144246.7 11994382.6 9481124.6 10151140.4 8775860.8 9812087.5 10435207.2 10157651.7 9772511.5 8483800.4 4168960.5 3993535.3 1747927.8 1645233.2 929862.8 6553185.9 8061014.9 10107867.8 7783045.1 10436384.5 10652211 9951128.9 9969554.7 10459811.5 8757721.2 10090340.4 9455055.9 9935237.6 10567757 9166774.9 11029262.1 9157243 9997914.6 9603314.9 9591824.1 9959432.8 10862626.2 7516523.4 8584971.6 8520529.5 9404622.7 9571618 10000433.2 9889586.8 9809497.8 10037505.8 10384274 9505820 10009765.2 11067038.8 9403303.1 10878712.5 10170762.8 9422722.4 9622069.8 9092026.2 11130265.1 10243513.6 9505148.3 10198893.1 5212498.9 2490545.7 5108786.5 1936813 3407438.2 2772738.7 6402020.4 7643224.3 8805849.7 8351526.9 7884862 8133322.4 8519654.7 9958560.8 9343760 8789096.4 10289461 10928006.8 9032120.6 8436905 9495627 10396668.4 8733777.2 9990754.6 9525546.5 9554779.8 5308118.9 3263384.2 7520898.7 9113003.4 9543209.8 12634992.4 10868354.4 9774041.8 10019883.7 9435702.4 10771660.8 10569346.4 14303293.3 10195967.2 9056279.8 9897228.7 11169452 9871742.9 10965893.6 9634569.3 10993371.6 11836706.9 9294562.2 10222891 10798124.8 158.9861_85.7 C03572;C03585;C04522;C07089;C12836;C14438;C16266 2-Chloro-ciscis-muconate;3-Chloro-ciscis-muconate;(2E4Z)-3-Chlorohexa-24-dienedioate;2-Chloro-25-dihydro-5-oxofuran-2-acetate;5-Chloro-25-dihydro-2-oxofuran-5-acetate;2-Chloro-5-oxo-25-dihydrofuran-2-acetate;(2R)-2-Chloro-25-dihydro-5-oxofuran-2-acetate;()-4-Chloromuconolactone;5-Chloro-2-hydroxymuconic semialdehyde;2-Chloro-3-oxoadipate;Captan;3-Chloro-2-hydroxymuconic semialdehyde M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-2H2O;M+H+NH4;M+H-H2O Multiple NA;NA;NA;NA;NA;NA;NA 158.9861 85.7 4;4;4;4;4;4;4 159.0008_65.6 3084660 1802413.5 2397291.3 2021728.8 2466014.8 2298759.8 2257695.8 2315100.1 2225381.2 2307827.6 2629979.1 2376444.4 2195170.7 2125118.9 2288569.6 1859529.1 2028544.6 1837230.2 2091668.8 2170580.5 2141786.9 1832864.2 2118535.9 2283739.8 1895274.3 1959007 3328488.7 1529127.1 1649813.1 1863214.8 1996559.6 1551114.8 1726002.6 1647075.3 1801325 2015372.6 1560616.1 1877854.1 2062452 1780978.9 1938175.4 2074241 2007007.5 1894743.1 1889458.5 2349964.7 2127184.7 1698345.4 1721872.6 1823367.7 1377548.4 2454328.5 2152221 2540787.6 1947334.3 1834701.6 2378977.6 1448994.8 2186924.6 1893698.6 1847010.7 1981532 1968575.4 2223754 1907349.2 2607621.9 1766208.8 1847382.1 2271610.9 2042103.4 2264223.3 2427938.4 2054561.4 1607481.6 1347420.6 2097623.3 1691001.9 1790721.3 2145551.8 3206459.4 1982500.4 1757132.2 2045910.6 1860155.3 1398103.3 2043856.9 1545856.4 2116569.6 1821408.2 1681803.3 2381742.2 2094273.9 2107196.8 2098600.8 2110120.1 2392727.9 2112499.4 2375657.3 1938926.8 1747174.9 1657478.9 1602031.8 1727231.3 2288696.3 2208774.4 2370044.8 2386087.9 2363616 2252791.4 2335196.9 2828412.3 2481166.7 2760100.2 2044229.3 2327301.3 2363446.3 2303206.4 2170682.3 2206754.8 2323955.3 1663564.1 1946697 1871497.2 1884028.6 1942525.2 1684232.6 2473969.1 1912077.5 1962053.9 1958988.1 2059215.7 2249059.3 2094528 2039617.4 1656885.1 1803826.4 1510456.1 1103583.5 1272105.4 2276089.9 2264522.7 2281680.2 2159885.5 2197598.7 2314114.5 2594755.5 2202929.9 1875159.7 2352427.7 1427107.5 2282787.7 1347164.8 1841900.6 2012534.3 1626814.6 2132493.9 2009555.1 2335724.4 1809153.8 2044580.7 2052890.6 2082311.5 2010933.4 2236931.2 2011066.6 2745562.8 2257259.5 2288228 2383952.5 2414573.4 2211323.7 2037824.6 1837075.2 2238910.5 1556439.9 2460157.4 2219856.6 2217809.1 2403904.9 2138344.7 2412075.4 2258383.1 1802764.1 1960694.3 2046622.4 1660974.8 2452006.2 2385896.7 2389339.9 2013091.5 2313500.4 1760785.3 2268671.3 2379959.9 2489625.9 1928273 1939335.7 969256.8 1983535.1 1879534.2 2073734.3 1977889 2304703 2148020.8 2292109.1 2436918.8 2277078.5 2306853.4 2294690.8 2211431 2266579.9 2358626.1 2285575.2 2061176.2 2457245.7 2242808.7 2542690.6 2423933.1 2426947.3 2637238 2375451.8 2375162.1 2070306.7 1964189 2128898.3 2124507 1906625.8 1864196.7 1904688.4 1804108.3 1739502.5 1628759 1782504.7 1775045.2 1050005 1747811.8 1848686.2 2028102.2 1816419.7 1865653.6 2164545.7 1749298.9 1912624.7 1700900.6 1550991.8 3478252.1 1765067.7 159.0008_65.6 C03900 S-(4-Bromophenyl)-L-cysteine M+ACN+2H Unique NA 159.0008 65.6 4 159.0171_99.7 4426892.3 22547082.7 18400318.8 18392414.1 9874504 10322985.8 8954689.3 5341609.4 7976924.2 7329413.3 7838671.4 6475248.2 5502922.9 6705703.6 8423753.8 8018651.7 9590946.1 10695127 7409228.7 7499331.3 7616226.9 10708014 8595259.6 9126402.3 8267245.3 20273811.7 20362289.3 5171819.6 9377864.7 10463244.3 7212368 10184113.4 8681617.3 8737730.4 14143413 7795314.8 8677918.3 8777001 8455433.7 7843572.4 10464271.7 11157204.1 11744719.8 8385788.6 8628278.1 10734959.6 10210833 9442262.7 15248745.6 13047121 22252233.3 27275595.5 17887261.4 20583169 7272013.5 8281026.8 8047951.5 8481614.5 8887286.8 7446157.1 9741859.3 8651698 9696169.4 8156935.1 10999505.2 9453883.6 9141850.4 7589662.8 8967971.1 9745939 7305810.4 7427789.6 7929980.1 8392527.6 24369498.3 21077655.1 8394396.6 10047493.8 8494642.3 9247403.9 8231005.2 10841467.5 12585225 9667390.7 8472063.5 8078243.9 8143313.9 8761965.7 8766683.7 8054050 10411722.5 7875913.3 5995359.6 9764058 9513347.1 8760209.5 8048820.3 14880338.6 16010819.3 19511272.5 24348645.1 19790659.8 21308892.9 9728962.2 9076349 7187687.3 8638293.1 6464786.8 11087498.1 10562881.9 10906043.8 11408434.6 9656158.6 8726873.8 11597256.6 8071788.5 8185062.1 7696221.7 7899276.8 8103080.5 10893809.6 10482109.7 9989586.9 17935410.2 9708595.8 8625111.7 17286186.8 8740480.2 8164854.4 8332485.3 6463708.7 7979933 8784905.9 9227249.6 6253822.5 7918290 8125973.6 0 8483174.1 9477464.5 9435754.1 7491186.4 8810621.7 7489673.9 9921241.9 12247868.2 23010229.3 21983637.6 16218318.6 18649865.1 29401449.6 4661699.6 8460129.3 7407104.8 9171056.8 8958609 7462152.2 8922030.1 6360858.8 9202231.2 10176520 9757066.2 8159148.4 7154243.3 9409706.9 14412885 7910421.9 7751222.3 10853691.7 10143937.1 8305407.7 10465506 8800604.3 20700855.5 6857794.5 7840063.6 8863912 8126777 8445283.6 11104380.5 9988578.4 8825265.5 7583507.9 8765956.1 7872039.8 9354654.3 8808545.7 7054476.9 10490958.6 8687926.9 8310424.7 8452868.4 7668515.1 8618661.3 9056580.9 10581194.7 20149988.4 17633841.6 17239118 23450038.9 16827036.8 20495034.1 8810104.2 14540859.2 9191464.3 9893633.6 10717239 8299033.3 8593440.8 6571671.7 8496592.5 11476962 4289335.5 8579237.2 8496727.6 11373818.4 8164707.5 10065010 6696381.8 7487623.7 9365276.9 11336935.1 24371268.3 21112400.8 10117840.2 9160763.1 12902654.3 9199058.1 7406241.4 8076647.7 8646803.4 5797603.6 7344056 8085577.8 0 6410907.8 8966160 10721232.8 7654769.9 8272460.5 7300826.4 9810842.9 8044482.3 11393739.8 11693263.8 12232768 8158481.3 159.0171_99.7 - - - - - 159.0171 99.7 4 159.0241_290.9 1197525 3465588 2414330.4 2427561.4 1360594.5 1532933.9 1417865.1 1227967.5 1465358.1 1266431.6 1663192.4 1411492.4 1291454.7 896943.6 1408892.3 1261482.7 1314216.9 1183409.8 1706799.8 1473736.7 1427090.9 1272059.8 1134473.8 1339282.3 1281887.4 2404325 2349682.4 1318104.6 1660599 1416632.2 1182404.3 1103653 1375216.6 1499652.3 1667992.3 1569298.5 1214623.7 1502124.6 1578436.7 1502959.8 1434211.9 1366152.6 1623337.2 1519902.6 1710424.1 1747567.4 1956623.6 1662949 2179086.9 2441333.4 2409468.6 2037809.1 1575546.9 1545056.2 1239635.6 984241.3 1923686.8 2162938.2 1044669.6 955908.4 1856674 1285482.8 1648278.5 1268722.2 1955409.7 1935102.6 1525311.9 1627060.5 2051353.7 2499672.2 1324363.7 1528390.4 1367491.5 1951618 2084630.8 1706185.2 2424901.9 2484964.4 1938003 860422.4 855379.3 1455561.2 1541486.8 1575942.6 1856624.9 1661183.5 1023016.5 320436 1861835.6 1737245.2 1346704.5 1246588.6 1682400.5 1135467.1 749596 1644718.9 1675597.2 1726425.1 1393827 1950117.6 1594591.9 1308652.5 1729110.8 1768843.2 1921739.6 1654152.3 1643217.6 417843.1 1750824.7 1383862.3 1664907.4 1095658.4 1664102 1146581 1712849.1 2084238.7 784772.8 1351625 1384801.2 2154581.5 982325.5 1383924.3 1622219.4 1751894.7 1672823.6 1471482.5 2067076 1789318.5 851587.9 802094.3 2270336.2 1183414.1 739969.3 1907163.3 1241331.6 1444543.8 1148770.2 1810624.3 1195165.8 1823060.6 1417547.3 1392013 1942166.1 1397964.4 1949509.1 2518979.8 2174557 2338871.1 1563877.7 2468713.4 763242.4 1964562.7 1097040.7 1598108.1 2017625.6 1117329.5 2129050.9 1844815.5 1291544.6 2188934.9 1530172 1737646.1 1772281.4 419034.9 1637332.4 2133990.5 1261371.6 1208706.1 1318659.9 1712041 1947347.3 1630064.6 1458483.3 1412713.9 1882653.2 904509.5 1577722.6 914522.2 1912088.2 1763707.4 1431834.1 1930540.5 1773968.2 1848090.3 1164122.8 1326640.1 1466131.4 2090094 2292712.1 2065874.2 1902670.5 1498275.8 1141253.2 966688.4 1565751.6 845651.2 1517956 1391088.4 1694453 1132109.5 1680574.9 1552936.4 886410.3 1655626 1129194.1 1791701 1851365.7 1471562.7 2267729.7 1547337.7 979149.9 1711592.3 532216.2 892846.2 745865.2 1746410.7 1419640 1415771.3 997989.5 1921464.7 1537979.6 700610.2 1233226.9 1426938.9 1206914.5 1647355.8 1385889.2 1356975.8 1902216.7 1551848 1631129.9 1351626.5 1431441.5 1724952.9 1807271.6 1984632.7 1702513.4 2523525.8 1986058.1 1947876.1 1916105.5 1782453.1 2198978.4 1208923.2 1644855.1 2203921.1 2161098.1 159.0241_290.9 C04752;C17382 4-Amino-5-hydroxymethyl-2-methylpyrimidine diphosphate;4-Amino-5-diphosphooxymethyl-2-methylpyrimidine;Ferrous lactate M+H+NH4;M+2ACN+2H Multiple NA;NA 159.0241 290.9 4;4 159.0243_98.2 8702499.4 15947278.4 10779098.9 11081921.1 6251937.2 2442057.1 6809209.5 3150520.8 5411865 4780672.1 6091155.5 3098181.7 2213811.8 3703392.5 3835205.8 2404757.2 2298969.5 2103557.7 6266278.4 5356178.6 2927950.4 1340772.3 1827190.2 2448867.8 1916872.7 12810466.9 15548259.9 1906108.3 3929048.1 864082.5 3596865.5 1218019.4 6754568.5 6430560.7 3976929.3 3226072.8 5184465.4 2204571.7 1485289.2 1764384.2 737925.2 3383325.8 3100755.4 3125752.8 3188655 3141878 4506561.3 3621467.6 6637131.8 8174524.5 16382404.9 15192539.5 1381723.1 21729695.3 2955988 3928401.2 3465423 4608021 2812823.2 3875616.5 3929723.3 3290396 2678786.5 3000397.1 6285721.6 4608851.6 4684451.7 3675356.9 3433992 5290409.4 2619110.8 2721051.6 2895394.3 6063329.8 18701665.4 11795727.6 3874271.1 5035337.5 3986944.8 3237789.4 3387881.9 5244474.8 5983248.5 3363520.1 2455451.1 4200886.9 2680966.3 3930743.3 2447439.8 1948499.4 3132339.4 3736817 2777971.8 1945827.7 2786024.6 6745120.7 2995672.8 6876621.8 8411059.1 13293790.3 11176851.3 12845104.7 11156839.6 3099708 3207988 3323289.9 4560151.6 3517778.6 2993854.6 3560626.1 3990706 4557162.9 5385465.9 4591617.8 4389149.7 3061951.3 4446516.9 3221527.9 3110649.8 3478950.7 3099606.5 4227564.1 3308958.2 6012389.5 3525205.7 3395115.7 3864525.8 4059803.6 3883364.8 4276924.8 3019075.6 3848673.8 4417423.1 4411616.4 2354955.2 3451255.1 3252658.1 1984002.2 3551440.8 4788156.8 4105212.5 3415374.3 5065379.5 3326302.6 3947381.4 5362588.6 8275625.5 9104646.9 29531579.6 2042507.8 4871665.2 1490013.2 1567468.3 1224374.3 2350808.2 1669276.4 2069007.8 5490374.2 1898229.6 3375763.6 3934535.6 4871315.6 2989420 3195562.8 3540046.4 5068898 2901297.2 3624770 7055479.4 4638791.7 6313183 4860528.5 2748985.6 21605721.8 3727684.2 3200489.1 5271575.1 6420479.4 4986881.6 9381840.3 5561222 4702885.6 2503903.4 4539076.3 4786614.6 2907635.1 7510640.7 3635521.6 6961010.3 2947394.4 5098203.7 3355046.8 3653460.7 5081984.8 3202906.7 2904735.4 18686299.4 4133741.5 10988311 21873728.3 15956560.4 13307870.6 4719181.1 2449310.3 5046635.1 4782824.8 4537050.4 5845278 3622894.5 1934772.8 4598332.6 2806287 3058843.6 4893758.1 4456279 3698915.8 4287135.1 7126301.1 1890952.3 2709451.3 3264972.5 4935409.8 10715830.5 9387537 3549398.2 4454286.6 2751511.7 4772354.2 2491755.1 2946046.6 4133780.7 1782362.1 2834438.2 3393291.6 568114.8 2335395.4 3961733.6 5412143.3 2827881.6 2743527.7 3878417.3 1834923.5 3076904 6570551.5 5744473.3 11509777.6 1546389.4 159.0243_98.2 C04752;C17382 4-Amino-5-hydroxymethyl-2-methylpyrimidine diphosphate;4-Amino-5-diphosphooxymethyl-2-methylpyrimidine;Ferrous lactate M+H+NH4;M+2ACN+2H Multiple NA;NA 159.0243 98.2 4;4 159.0278_43.8 5299538.5 29723684.8 2663793.6 2463914.9 32910077.7 17463551.8 9043568.1 13500083.7 27736540.6 47636334.1 9043102 11615393 19869046.3 5702393.1 7843819.3 14612231.8 6759462.7 63562254.9 14560838.7 33777716.8 14607081.1 6876733.6 9100120.7 7583858.3 8646976.2 2805463.2 2624789.8 52146078.8 12125484.1 10163045 11256172.3 16888944 11901463.7 11698215.7 5082728.2 12571259 6966436.9 7692240.2 13474595.4 26159249.4 5357250.1 12244955.6 9088506.2 22966546 8254547.5 18052511.9 18082247.8 21833867 2656556.7 2748865.4 21716366.1 44968180.4 1777954.3 0 9044328.9 7078279.1 8424608 16017344.9 9401111.7 14615039.7 16900163.8 6534091.9 15231737.6 9916566 10723418.3 12258948 10690425.3 19756919.2 22602687.9 19331636.4 6777947.5 35253221.9 8991856.9 15858622.1 1282917.1 2281397.5 7609427.1 9181089.6 13112770.9 18909576.6 3641826 10995583.3 20058126.2 14273689.6 9486940.6 5555662.6 12207789.2 16778571.1 18631546.4 51655552.1 1138745.4 5084417.9 24741686.9 9451148.7 3077664.3 12431426.7 60675217.5 1171186.5 2740796.1 31114475.2 30966010.3 0 0 8190597.6 18138218.1 17776009 8529094.6 45262066.1 6947992.5 29010163.2 15128734.8 12063415.8 26548324.5 4233406.5 18282301.7 12656682.4 8822064.6 9490941.7 49836484.6 7422323.3 5948899.9 6866569.1 24820258.1 0 9829361.8 35133406.3 4729888.5 11936049.1 8537490.5 29364372.4 8148303.9 16448320.6 12948421.2 12608881.7 10979244.2 25478962 7271114.8 4717314 5453512.3 2319834.7 4652161.4 8321889.1 11947754.9 4260025 26755346.5 36655285.4 0 0 34317756.7 24410537.5 2139299.7 0 22626427.6 6888810.2 13754299.3 7502205.5 12497103.8 9720286.8 16123921.6 10747855.7 17094017.8 32004858.5 4998604.4 21143468.3 11677742.6 11786791.3 16628313.3 11849383.9 8668389.7 4909561.5 10206411.8 8818283.6 6742361.9 908429.1 0 7101832.7 7282224.2 11779895.4 6534464.1 12795232 13121189.6 3404793.6 10205801 11965943.9 53355526.8 25780505.8 14039091.6 9088054.7 13707939.7 15484399.4 21264139.1 10925681.1 27309786.5 66776464.6 16810542.1 5037489 0 116340 25537052 27691243.8 10047502.9 0 7626643.6 10581224.2 4930442.6 7924030 11158763.4 10169563.6 18475856.7 6089674.7 19026163.6 13428085.9 69739598.7 9968265.3 11754466.9 5617135 9847004.7 22610968.9 14696066.8 3301634.3 20638623.1 13519173.4 4898309.5 3079756.3 12287188.6 20783159.8 10174515 15393234.4 4981583.7 46008208.7 24654295.3 48654726.6 11657362.8 7612923.7 7383309.1 11995669.2 16644553.9 8813489.6 9316944.6 9951653.3 6430657.8 8637365.6 28522332.7 4978221.4 1511536.6 23057040.4 8465604.8 159.0278_43.8 C02222;C02501;C03453;C03676;C06035 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 M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;InChIKey=OARCEFMISOKEKI-UHFFFAOYSA-N 159.0278 43.8 3;3;3;3;3 159.0762_81.9 135141150.4 132272591.6 146013427.3 145900752.6 126925257.4 183998713 131683216.8 101139436.4 172736828 143957928.9 103945733 102070175.1 91761637.5 148552327.2 121921381.4 47104588.8 115347984.5 163630492.2 235286031.3 147112790.9 164259258.9 189746448.2 117167037 105698671.6 179269316.5 162196893.4 159822717.9 197976448.2 291250780.1 156351273.6 138027422.1 150984624.9 170489947.5 117757027.6 191738513 138454829.1 102970089.5 135663197 112372188.9 108961370 72449286.9 134121368.8 130145449.4 108948981 125598286.9 176651650.8 90140377.2 133400939.1 138039657 130349007.4 167100505.8 183195609.7 221062651.3 210656192.9 99230067.5 124149089.9 109640365.4 111499935.6 118385092.5 160896088.2 172527278.7 203290143.4 123068226.3 93453050.4 158061330.5 207627218.6 137258342.7 125831883.1 202920407.7 144087839.6 165387797.6 153494252.5 124998007.9 186488214.6 195007646.6 195109880.9 114803584 143761985.3 217030595.3 236774415.8 156612800.8 197858458 167109112.4 70914341.6 122354769 105664712.8 141404791.1 100527215.3 174363452.9 64136911.5 97270596.8 111869906.9 113193661 123876159.5 102490170.9 147162443.6 158385868.1 126763694.5 130186959.1 151455966.5 156081853.6 145480609.5 142255486.6 153446664 221880520.2 145779383.6 149900322.1 130005617.3 148614016 217783583.6 138130212.4 128534218.5 170207607.2 125594030.4 191822098 137612719.3 162507489 82773666.8 114142910.4 124610407.9 104285024.6 135779119.6 148258358.9 140927009.3 129658779.9 118684436.2 174431028.7 119700265.4 97339734.1 121528067.8 112819791.9 189221161.8 123327087 145646122.8 134911408.7 150388561.6 100845347.4 124989386.9 107839841.3 101044787.7 121963867.3 159842344.5 120575134.1 73195414.4 168650060.6 160728155.8 244342971.3 243359332 280242276.9 150737226.9 234043276.4 61583944 117569610.4 87109677 99171233.5 83666085.2 115976366.5 98801546.7 98802709.9 153647562.7 156375931.7 164222375.4 94856591.1 134263796.9 120696080.7 229040838.7 114466852.9 118779622.5 173016736.7 121161079.9 129968488.2 128092371.1 137665500.8 211750825.2 83706534.1 102014470.3 155107731.3 177339690.4 178523099.3 203384350.6 252922451.5 164542425.4 101394073.6 125210079.1 100745359.3 110531331.7 157361771.9 160359738.9 169110201.4 136655644.6 121950890.2 102612925.6 144904468.2 130489129.2 190484049.2 142176823 183597627.4 109345292.9 153377633.4 155734582.2 138726135.8 131836885 159175569.3 96800601.6 191317915.6 122061700.9 128761572.1 157785981.3 175769075.4 93626818.1 210700954 174136813.6 213991851.5 212848973.4 227132261 147605588.8 244026888.8 117437477.4 147606113.9 207250099.5 132387338.7 180737066.9 170671066.6 165156109.7 142784429.7 145800099.7 148073676.9 174562380 75348104.2 132583904 111408220.4 136045811 103787596.4 70958275.4 109720023.4 116359244 93658254.8 121760891.1 108047665.8 146093867.5 109408130.2 166509584.6 75605339.8 108744865.2 103865535.8 109988571.2 146454634.2 159.0762_81.9 C01109;C16432 4-Methylene-L-glutamine;5-Hydroxyectoine M+H;M+H Multiple NA;NA 159.0762 81.9 2;2 159.0917_45.9 17654823.1 21479827.8 21953540.1 22090121.1 38183093.9 36284153.6 33214996.1 40319903.1 36634052.2 28577083.6 34924266.5 32079109.6 37148968.7 39620454.6 35192668.8 35018671 36339505.7 48290824.9 41914754.8 36865530.3 24803851.8 34632590.9 31705502.8 39974906.2 32975853.9 24582570.9 25716594.9 36619011.5 40886277.5 35791163 42345436.7 44198020.5 26778684.1 23816148.5 61095257 24520352.7 40543249.4 31508953.8 45577478.2 48011735.4 29629499.4 34143836.1 36273450.3 33274286.6 34971553.2 37210675.9 37717555 39496213 25381347 22325518.4 30587401.4 27129321 25738135.3 26163538.8 39909665.5 31485833.8 34281822.3 37005915.6 34987474.1 39044502.7 46719284.4 50875455.4 28293209.8 36786663.5 44588092.1 42225087.9 42074657.7 32356512.4 36224589.5 40185203.2 52516488.1 30531178.8 24229693.1 35784360.1 24091267.2 22250763.7 27600146.4 29590464.2 29751080.9 43572204.5 25696707.1 40759550.1 39614804.1 24846636.4 35472960 42072023.7 33585045.6 26307811.7 43375905.7 27951461.5 49231985.3 36967836 39639404.8 33810802 36689623.3 32497815.1 31378166.7 22956177.7 20364731.8 25808341.8 25540451.7 24543317.7 23137870.8 30316895.7 25937312.3 28145369.8 48631682.5 35638356.3 30589855.7 40312671 43802071.4 33424571.9 45381164.9 34576827.2 32240940.4 28190284.7 33336484 35565351 33889576.7 32497088.6 40395403.8 43818951 42817250.5 23920542.8 36027264.3 30759739.2 54855412.4 38955922.1 33019750.2 39705091.3 33557911.9 30547239.4 53313198.3 48218097.4 38913864.5 28811336.2 48755545 10211802.3 35526172.6 31617015.4 40248053.7 35922988.2 42627373.1 33591223.5 38913015.1 36139182.8 29925843.8 28334432.1 32911947.6 26369247.5 32083015.9 13333964.3 33128838.1 30990380.4 30595761 42320872.6 31636916.2 35964851.2 32987411.5 44522176.1 41436822.2 51645703 32687762.6 29991097.3 47195895.6 41703280.1 25330625.4 30378693.8 27515199.8 32656978 28619396.7 34683945.8 34075158.9 29135326.4 16773999.6 42366248.3 31655749.3 46288721.6 32423065.2 44323781 33291966.4 32143484.1 35199946.3 38677630.5 46931275.9 41847627.1 42195933.2 33776512.9 31340304.2 45063421.2 40052302.5 34311627.7 43615453.5 55348222.6 38639567.6 37333569.7 28721358.3 26723442.4 25125793.3 31520003.4 26126064.6 26405072.2 49019245.9 33091455.5 36593481.1 52356509.9 31459538.8 42403289.9 40170983.5 22396221.6 27949181.8 28437532.5 35400126.9 48373127.1 37929817.5 32731136.2 43421826.9 32919109.5 24661780.8 37771325.7 34135864.9 31074396.6 24216823.4 24275110 32325093.1 47794843.2 38887092.1 35890992.3 33240935.9 38587781.7 30564473.6 37284856.5 29000284.8 32488371.3 23148197.2 32430469.1 31613351.6 42884208.4 24940304.1 38489775.8 38502355.6 55115627.9 39559477.1 21672596.8 24845874 27395094.3 24749561.1 159.0917_45.9 C10161;C19463 Nicotyrine;beta-Nicotyrine;15-Naphthalenediamine M+H;M+H Multiple NA;NA 159.0917 45.9 3;3 159.1016_31.4 1078376.9 979349.4 0 848810.9 37105904.7 23822471.6 980094.5 39630522.1 23697234.6 14267660.3 12559344.4 20750049.8 24737031.2 13584414.6 934389.3 22586584.6 34474906.7 23217458.7 15477865 24691491.3 13369136.7 938900.9 11334066 38512915 1004992.1 0 0 34948606.8 38769340.6 0 28057312.3 43341812.4 0 999189.1 48890377.9 0 21180906.5 0 1054936.8 31380182.9 15889052.3 22373940.2 12412199.4 1001267.2 21899159.6 0 19680260.8 13858781.1 0 11184992.9 0 16387140 26093197.3 0 35286085.3 14908393.2 31730732.6 443205.2 0 34038101.9 13989811.9 0 14104271.7 11794111.3 40448337.7 0 37241032.4 0 0 36477918.1 258611.6 0 0 0 0 626954.1 431283.5 474639.7 0 0 9164778.4 36978173.9 17444108.7 8566290.9 16440822.7 37897283.4 16229163.1 390340.8 39450548 9356815.5 21476428.5 0 0 1060418.9 0 30847935.2 0 21475758.7 0 13470380.9 9616817.3 8747696.7 0 16326782.4 13510795.4 28842001 0 24189338.5 31020545.7 0 0 11857617.4 45811737.1 0 0 0 346 25850825.9 0 33775888.7 20214355.6 47097641.1 22664708.4 11871950.3 37592929 30693037.1 0 27936802.2 22935792.6 0 18050504.4 21751010.4 0 0 0 14010263.9 0 0 0 11225701 20552776.1 35540470.9 0 0 0 0 0 0 17453440.9 1540658.1 0 7299629.3 1633929.1 12621451.1 0 33409353.8 0 1580992.1 0 40976295.3 0 45017243.3 17313906.7 0 39604405.3 14972495.6 1569750.1 16737876.1 12390147.4 26823602.8 15626913.3 0 19316122.5 0 0 35204932.5 1665218.7 37947596.6 27853849.9 0 13756496.4 30925644.5 18160462.5 0 21686226.1 0 1667177.2 0 0 0 17112067.6 29716034.1 0 48535706.5 0 15859668.1 0 1746241.4 0 25356477.1 0 9358321 0 8371263.9 0 44991392.3 16624198.7 17549219.7 0 0 24128292.7 11043776.7 31197287.3 0 0 0 32125108 0 9647658.6 0 0 14322086.9 5702948.2 0 0 40309867.9 0 0 0 34834176.4 24216207.6 20321669 0 18178164.8 0 13769094.6 12146302.5 18404822.4 0 34381567.5 11192999.8 47557787.3 0 0 0 0 0 159.1016_31.4 C02975;C16652;C16655 Ethyl 3-oxohexanoate;Ethyl butyrylacetate;3-Oxovalproic acid;2-n-Propyl-3-oxopentanoic acid;3-Keto-VPA;2-n-Propyl-4-oxopentanoic acid;4-Oxovalproic acid;4-Keto-VPA M+H;M+H;M+H Multiple InChIKey=KQWWVLVLVYYYDT-UHFFFAOYSA-N;InChIKey=PPYHXKUZTSZTQU-UHFFFAOYNA-N;InChIKey=HJRMYVTYHORJKC-UHFFFAOYNA-N 159.1016 31.4 3;3;3 159.1129_34 8669345.3 5850921.6 4440736.9 4126103.8 5240939 5269774.4 4876189.8 5715606.3 5073858.6 5787885.2 5296445.6 6280275.4 4791737.6 5935765.5 3982353.1 4892340.4 4573100.6 8241431.5 7740441 6499942.2 18548226.5 24961177.5 4056317.9 4182281.2 4792495.2 3945988.6 3805688.6 6857114.3 28301707.3 4557599.2 5738603.1 29983519.3 26415382.4 17733211.3 5693458 4782371.5 3960460 42280376.9 5500898.8 6295527.4 20008280.8 5250801 4077917.9 5240586.4 3872594 26501238.2 5872877.1 5151972.7 0 3811874.9 3867380.9 1010407.2 9943095.4 1405548.6 2430045.3 14495806.7 2645366.8 953607.4 1842110.8 2324342.5 3249666.8 3815638.8 6485493.7 2604200.3 21892498.4 29314198.7 1489634.6 16748076.3 26994557.4 3450731 4932120.1 13563029.5 2233019.9 1242345.4 0 0 13306446.3 13292404.8 1457168.7 24558498.5 2672866.1 15911102.6 15149991.1 2127286.9 2549252 2563254.9 1352132.7 2588507 17029252.4 890202.2 17946722 24245081.1 26810973.9 1173735 21740699.6 2313033 25380453.7 897759.3 0 860092.7 252862.1 230872.9 0 3547388.2 11618825.7 213180.3 1101676.5 1124064.2 863954.1 19715032.2 13077427.6 526578.1 15575533.2 14569052 14303736.7 1181729.3 522565.8 1543993.3 19818491 10595346.3 12674971.6 1302634.7 472609.6 7190065.6 1927957.8 10740517.5 1047747.7 856190.2 186966.7 18068716.2 10585678.5 253604.5 31570373.6 29379083.8 21466354.5 8444278.3 21743129.1 3284809.8 33458860.2 138290.5 13241812.6 12825635.1 25535121.5 10914371.3 17572494.8 0 13773188.6 17030572.3 2605165.8 0 5614210.9 0 9060731.9 10671003.1 20492368.2 14064789.3 14658961.2 7867050.8 15583515.7 9327289 24098550.9 9821912.3 7547945.3 18211104.2 14421457.1 13002745.6 6167379.4 5963608.3 0 10008578.6 0 12447891.5 0 27195567.1 0 12920079.1 7091981.8 12681729.7 0 25111014.3 11273282.1 6944076.3 7494346.4 18373813.7 13125437.3 24340813.3 12739995.4 12604285.1 0 22880238 0 0 28693282.5 0 37634378.8 9846619.3 11409697.7 0 0 1693003.1 0 2271474.8 41420775.7 2176863.6 19131797.4 15978100.1 1891028.7 15409977.2 17224469.2 0 1107877.8 2705210 11972949.1 25002156 4300347.1 0 4019045.4 14849608.2 2433006.9 0 22051260.8 3096713.4 1929350.4 0 0 2412642.8 2026947.9 2944879.3 22145273 1932830.1 2098026.3 1135446.6 10585281.9 1661284.4 1443612.1 1086290.8 9879469.7 19835194.2 0 13622267.4 4325384.1 2994524 19027130.3 16073534.8 0 0 0 159.1129_34 C00583;C01387;C02457;C02912;C02917;C16521 Propane-12-diol;12-Propanediol;Propylene glycol;Octane;n-Octane;Propane-13-diol;13-Propanediol;Trimethylene glycol;(R)-Propane-12-diol;(R)-12-Propanediol;(R)-Propylene glycol;(S)-Propane-12-diol;(S)-12-Propanediol;(S)-Propylene glycol;Isoprene;2-Methyl-13-butadiene M+2ACN+H;M+2Na-H;M+2ACN+H;M+2ACN+H;M+2ACN+H;2M+Na Multiple InChIKey=DNIAPMSPPWPWGF-UHFFFAOYSA-N;InChIKey=TVMXDCGIABBOFY-UHFFFAOYSA-N;NA;NA;InChIKey=DNIAPMSPPWPWGF-VKHMYHEASA-N;NA 159.1129 34 4;4;4;4;4;4 159.1169_26.4 5098046.5 7013014.4 22924911.7 15168942.7 2065592.5 5755849.7 0 7178641.3 7407669.8 6018741.6 24498804.2 1243765.6 0 0 5836834.2 0 672088 8723222.5 13432539.2 1697158.6 4348237.9 6700304.9 2682450.5 12318116.6 2367150.4 0 0 9804272.8 4021830.4 26946752.2 1281158.1 5388756.3 20910904.1 792149.2 2728081.8 10568112.3 14523463.4 0 3090698.6 6926909 840319.5 3880608.3 7703153.5 4880808 8417913.7 8357223.2 6172773.3 1357480 0 0 16365944.8 9105503.9 0 0 4212333.1 6813432.7 3764722.8 3090312.9 0 6957331 6929097.4 6428587.8 5416249.6 5762412.2 7180738.4 0 5336898.6 1793254.6 0 3707233.7 9365159.4 2851463.4 0 0 0 0 0 6050119.4 5539028.9 0 6416558.5 0 5699808.6 5309601 8502755.1 5000309.1 6220192.5 5019073.9 6157841.7 4738265 6195103.3 0 0 4245904.1 0 6307602.2 0 0 0 12122760 10046021.2 0 0 3913817.1 7070286.8 7354250.7 2222286.5 3603968.5 5987497.3 0 0 7000762.7 6335450.6 4727578.4 11272096.8 4607437.1 11424877.8 11478744.3 5646160.1 5079705.2 2701857.7 14217300.5 3817238.2 0 3847875.9 7805632 4047251.7 2648085.1 7286687.6 0 3079962.2 8992874.3 0 12027049.2 0 6826380.2 4919351.2 0 0 8560898.1 6076702.2 5373552.7 2548225.6 1358931.7 6805780.3 0 0 0 10193556.4 7036387.3 0 0 5427452.2 4879162.1 0 4468227.1 2572351.7 2814235.1 0 4573082.8 0 4016324 5481042.4 6293793.2 14633917.6 0 3648577 6201367.9 7589249.5 5230342.8 3854339 0 3225968.2 0 0 7303658.6 9631236.3 2267676.7 8962008.1 0 7050155.6 4556456.3 8372898.8 0 5139879 7863106.5 9696774.8 5785030.6 4287438.8 0 949096.5 5138925 8397811.8 8013304.6 11772714.7 5251142.1 0 18723794.6 7717693.3 2283120.9 0 0 0 1649006.5 1133989.4 1372629.7 1394227.6 1249887.4 0 169370068.3 1728724.8 1763888.9 1567425.6 1180774.8 23839484.7 848718.5 814326.2 1442916.9 1269970.4 1346266.5 1324919.9 1333855.1 0 0 2869376.8 1629459.3 2478209.6 16069378.8 0 1831465.9 1867628.2 1524370.7 975521.1 1679140.7 300504.4 1270755.2 1250315.4 1191932.1 147968659.8 1340642.9 1187780.3 1668470.7 0 0 0 0 2042818.2 159.1169_26.4 - - - - - 159.1169 26.4 4 159.121_56.2 9133412.9 4456381.1 2491268.8 2909434.6 6083916.9 3655268.9 3461524 6035579.8 6806678.6 19594977.3 1908725 5768962.8 11119347.7 10180480 5401791 2030792 5825595.7 5537531.2 15870099.4 12514282.8 9460890.6 15491882.1 4735477.4 17101557 4642238 3574345 3042190 12550045.9 17787167.6 4778482.1 6038637.7 11518793.9 0 5529103.8 13554558.8 656644.5 19171227.7 3727112.5 8451004.5 8367589.1 4601177.6 6345353.3 3518995.3 7457172.5 6594878.7 5984923.6 1412534.1 6498846.2 2524065.7 3502899.6 1449564.2 1438291.4 2982300.8 3141433 10235621.2 3558908.6 5924716.5 4423207.8 7516471.9 9999567.6 24647999.8 3523465.6 1788035.8 8101939.3 23582075.5 5046255.1 10656350.6 4484934.6 10939928.4 5222704.7 4105457 17459230.9 10622626.6 10542781.6 3269054.1 4347576 13727086 10475752 4467436.7 5808156.8 7389000.8 5312139.8 10843855.7 5756437.4 6339335.6 7253296.6 1781890.2 6369588.6 8306605 3905705.8 6721135.4 12481408.5 4818061.5 9090373.7 6932091.9 3902199 3367100.6 3241410.3 3274859.8 1797586.9 2441668.9 3545389.7 4619874.5 7102650.9 8568230.6 7848921.7 5003533.3 10875502.1 10509371.2 5551100.2 13817552.8 8845605.6 11400968.9 4514766.3 6153338.4 25163191.7 7594393.6 3827702.9 10502363.9 5994712.7 6120192.6 8032987.2 5895202.1 5272283.5 5316173.5 3611012.8 3626022.1 4768191.8 4782282.5 4268073.3 5436145.8 5615801.8 12251029.6 10989359 6216568.3 9684433 4493284.5 4090202.5 6130133.4 7242962 7267722.9 31329963.8 5649242.1 6840699.7 5648741.3 5070607.3 6414998.9 0 3502302.9 1194746.2 2072269.2 1364609.2 7855265.4 4992642.7 13817633.7 1215975.8 4599122.7 5643199.1 5941212.4 15884500.5 7791795.2 10780335.3 8613901.8 26167087.4 3120358.6 12309183.1 12136125.3 8330074.3 6576649.9 2901816.7 16112024.7 1028001.1 9875340.9 6491394.1 2376248.6 5774249 6862465.2 13197694 13081088.9 13268565.6 6995281.3 8344140.2 5741246.8 5970146.5 6124079 3440568.9 9985241.8 1691806.3 9660415.3 4901282.6 8404931.1 4386671.9 6402608.4 2606661.4 12664078.6 5749664.4 3383916.9 3450943.1 1615471.1 1234447 2021887 4990669.2 9370183.4 3815467 7848343.4 11097511.5 3708588.5 6073707.1 19902484.2 10819711.6 4729336.7 1085434 10654876.7 11763000.1 6008795.7 0 22014125.9 5324024.8 6236278.1 9197245.3 6092288.4 12320702 2627408.1 2338439.1 3781430.8 15315618.6 7757918 4010543.7 6852926.6 487257.9 5700213 3746493.1 3623682 4023422.1 6266115.4 2471952.4 9210494.7 11412867.4 8179807.6 8097362.4 13015775.8 12171858.6 10588046.5 5260859.9 1637311 1106316.7 7597140.4 159.121_56.2 - - - - - 159.121 56.2 4 159.1492_33.9 6836800.7 2796321.6 4521821.1 4406141 2693266.7 1680048.6 4914695.5 9153126.9 0 13430001.8 0 6093738 6481243.2 3629599.9 0 0 4539522.4 1595632 0 7409153.3 0 46258 4447681.3 3041841.7 0 9799786.5 4042709.3 0 2403817.6 2319780.8 4045385.2 6590672.7 0 0 5758125 0 0 0 0 0 0 4464594.8 4216575 0 0 957283.2 64871.2 0 8547989.6 4220124.7 560480.5 2044139.9 7939941.2 8808444.1 51650 2405763.3 3009648.8 1331482.1 153145.3 3925433.1 694277.7 8693688 0 501795.4 1625392.4 401510.2 5345046.4 69984.8 5365605.4 977487.6 4200248.6 533634.1 460543.6 4580934.6 7544695.2 9617889 402027.3 987416.5 0 291747.7 214819.4 3050745.7 9502704.7 3124625.7 21646.1 1334652.6 124079.2 2759845.2 73254.2 1523493.7 4900280.1 0 5082288.3 5702575.4 1357379.5 5582068.5 141878.3 3941723.7 4491582.2 2077612.8 888902.8 3309637.7 5059702.5 858417.1 3258801.3 879212.3 13057963.3 2266677.3 3360804.7 6213777.8 15429313.5 792458 1629735.4 1209697.6 671204.5 2020143.9 689643.1 621482.2 1503698.1 1611075.9 794471.7 1909699.2 1755142.5 3140828.4 636619.5 585694.6 5260383.2 1452111.9 635685 2757105.9 668360.8 8017734 3457343.3 864687.5 692590.3 2497300.4 14386841.6 3096208.5 646981.4 975468.6 2362317.1 12767571.2 1005222.6 1345547.9 1295662 0 2890980.5 3595505.3 4981683.1 1440744.8 4487904.5 1175185.8 0 607068.6 6601300.6 678463 7553010.8 5838004.6 4398987.1 3267421.6 2591441.2 3135303.2 2041739.3 11821860.5 4161741.6 11007338.1 0 2066297.5 0 7866281.8 6116022.4 13986846.4 6271273.8 2940585.1 1604248.6 0 520570.3 6058859.4 4865602.6 6768027.4 0 5802833.4 0 237908.7 2382198.8 584309.7 157947.6 11474054.4 7372525.9 0 2828464.1 355503.6 0 1504027.9 0 122047.3 2601935.4 387731.6 686147.6 1340976.7 3849052.2 3410013 86063.9 424375.5 19971568.4 4200608 6109788.2 1873204.6 6376137.6 5931068.9 2460968.1 3988915.2 1622636.1 824122 3895871.2 0 2541084 6404268.6 1090790.9 15463751.3 3197076.1 6939527.5 3194481.9 2461040.9 584614.8 3023494.2 136409.3 1580134.9 2156729.4 2978480.7 5105271.8 3782264.4 123029.4 97255.8 267587.3 144562.9 1794656.5 278172.1 288784.8 2541545.8 4151649.6 3070756.5 3606449.6 3145859.2 1259627.6 0 5106340 159.1492_33.9 C19277 N-Nitrosodi-n-butylamine;NN-Dibutylnitrosoamine M+H Unique NA 159.1492 33.9 3 159.2746_46.9 3665876 3396678.8 1337606.8 1165241.8 3343453.4 2822219.1 2679430.3 3481251.1 1729078.5 5679834.9 1502189.6 1106577.7 1525793.9 3570640.4 2565543.2 2493206.3 2796718.4 4248214.6 3973250.4 2201110.4 2482924.3 2022772.5 2620880.9 2678825.5 2448103.8 1588536.2 805528.1 2967969.2 1907029.1 2473584 3349430.8 3176051.3 1783819.1 409975.1 4247718.7 1445242.4 3222106.8 1768424.2 4396828.3 3764874.1 1887452.2 1695712.4 2142664 1606401.4 4564082.9 1970538.6 2312422.9 2437126.2 1209768.1 1154018.3 9478132.5 5079277.3 2746155.6 7479500.1 1424856.1 1996483.6 953822.3 1788078.6 2564856.8 1991180 1872358.7 4763736.3 694648.7 2033158.5 2080925.9 1182673.5 2962150.4 862182.6 1843111.4 1856327.5 2893233.3 2548192.4 2481647.8 1618813.6 3832997.2 5462140.3 3036144.5 6141227.2 1203988.9 1944332.4 2629922.4 1170044.3 4995015.9 3937420.3 2633275.4 2545484.6 1052111.9 1672993.9 1940865.1 909955.4 3220945.9 1721132.7 2851026 2169866.5 1583347.8 3712022.6 3492696.6 2560627.8 2936509.7 4954892.7 8780693.7 1392950.1 1991196.7 1778332.5 1741463.9 1313265.4 3122184.2 1464877.3 2319135.5 1395556.8 2164074 4722687.9 2644955.3 1672779 4735871.6 1841622.6 2327787 3897334.7 1449880.4 1368612 2941951.9 2409921.6 3002371.6 1485030.5 2913895.7 2695970.6 3583513.5 2556304.7 1163136.7 1870449 1827000.8 3283291.8 3316896.9 2739103.7 2849931.3 3381660.9 3163292.6 0 2516596.6 3910474.7 2278752.1 7693855.7 2460238 1773379.4 2036297.2 2856363.9 4838156.5 990271.3 3788695.5 5493849.4 601397.3 2440667.8 2680157.6 2346058.8 1004057.2 3981489.8 1666348.2 2688631.1 2446495.4 3245027.4 1550827.8 4746152.8 1328659.7 1065346.7 2274706 7967531.5 3022357.8 1781045.4 3069819.5 1531402.2 1149223.5 1585055.4 4115023.1 869266.2 515405.7 2708218.1 1007094 3031365.3 2025665.4 2780132.4 2424637.7 2196567.2 2556167.3 1856965 3734056.3 3461364.5 1868969.3 2713870.7 3241640.6 2999928.5 3805791.7 3236588.3 2037305.3 4869109.3 1414636.4 2740831.2 966240.8 2760577.4 4807434.9 3603116.8 450517.1 4602236.8 1679306.3 1376869.6 6117222.7 2612587.8 773358.3 1828918.9 1987126.1 1535990.2 4687506.5 6106338.4 1352133.6 2280009.9 1528886.7 1778054.8 1381445.1 2604602.1 5429123.4 2574438.4 2125523.5 3005835 3291956.8 5014770 5415397.6 1963700.5 1374135.3 1817918.7 989908.4 1451971.7 744905.4 2887399.8 1840562.3 1498590.8 0 1289902.2 3198288.1 3742637.9 2315646.6 2245878 2009887.7 4456225.6 1923317 3512552.4 2632482.7 3286947.9 3845934.4 159.2746_46.9 - - - - - 159.2746 46.9 4 159.4958_119.4 3881847.4 5364622.4 3993135.6 6463249.2 3260228.2 4157068.2 4054675.4 3722855 4793679 3195909.4 2891726.1 4479002.3 3326691.7 3231307.1 4703253 3576408.7 3545067.3 3586223 3887506.8 3629005.2 3274527.2 3348795.9 3183764.1 3083297.1 3483051.3 7825645.5 7846340.6 2184693.2 4173973.7 3604123.2 2464444.4 3530910.8 2816541.3 2927675.1 3084850.7 3804709.5 3700943.3 2646859.2 4588235 2502547.4 2564272.6 3452224.1 3988991.9 4409174 3057202.9 4458997.8 2418758.4 3586030.8 3911676.5 6434417.6 5517864 7229673.1 0 0 2867263.6 3732448.5 4200335.5 2884071.9 3891731 3188897.1 3277663.1 3409249 4042362.4 4484428.5 5418345.2 3573159.2 3029172.2 4240237.2 4507316.4 1679303.6 2479007.9 2793395.9 2928613.3 4412359.1 3311272.9 7093678 4654407.4 3391939.1 2307052.4 4384675.4 4802776.1 2342361.6 2780796.5 2515372.2 4786341 3830749.6 3726602.8 3214648.7 3705854.8 3380732.1 4155097.5 2506221.8 4133216.5 3043475.8 3469759.1 3130320.4 3083128.2 5473204.6 6757136.5 5726516.8 7126548.8 5570612.4 6556437.3 2528703.6 4185038.5 4944087.9 3923311.9 3894504.6 4089399.8 3653685.9 4310768.5 2901685 3958380 2830989.6 2784968.1 5275699.9 2772053.7 2966126.9 4175098.1 3141952.2 3528149.8 3077422.8 3536862.9 4570802.3 3723062.2 3399281.4 3206254.4 2852328.7 2746122.9 2608457.8 2771733.8 3333414.3 4392259.4 4011717.2 2044040.8 3219839.8 4189425.1 0 4009965.8 5274541.1 3232687.5 3540502.9 2872184.2 3754986.7 2647100.3 2987228.7 4620728.1 8230047.4 0 2896304.7 3606866.2 4625765.2 2886699.9 1988836.1 3988093.8 3851220.3 3582263.3 3602236.2 4195484.6 3851441.9 3149460.6 2693460.1 2061007 4716442.3 2015170.8 5920485.7 2660747.3 3786919.8 3904660.7 4526805.7 4853187.9 3889931.3 4601620.5 5513112.9 5753398.3 5037228 5725327.5 2376214.6 2056012.9 4834673.5 4873704.5 6017099 3740541.2 5515337.2 2925542.7 3184226.6 3011640.3 3458674 2765077.8 2892836.3 3911063.2 4283308.5 4210468.1 4175797.9 3391722.2 2738383.7 4073255.3 5056505.1 6776098.6 6786789.4 7253146.6 4049699.9 2760379.2 3990831.7 4602179.1 3194308.9 2896884.7 3365713.8 2563348.1 3972994.7 1887392.6 3979208.4 2241680.8 3463927.3 3557770.9 3558148.4 4016873.6 4106045.4 3704692.4 2764915.3 4620754.6 4358121.8 5825238.4 5894214.4 2879696.4 3766314.4 5135001.1 5557263.1 4443667.7 4630692.2 3056790.4 4218913.7 5147297.9 3733087.9 0 3267705.1 2785819 3085634.4 1951210.6 4393257.5 3669175.3 3043321.8 4512556 5328288.6 4460768.2 5907007.4 2719011.3 159.4958_119.4 - - - - - 159.4958 119.4 4 159.5417_32.7 0 0 0 0 0 0 0 823282.1 0 0 1137864.7 781003.7 0 0 1667204.9 1514342.3 0 0 0 0 0 0 1523142.1 676545.5 0 0 0 4605588.5 0 0 0 0 0 1205822.4 0 2422563.9 0 949498.2 1825522.7 0 0 0 0 746624.3 706242.8 1267067.5 0 0 0 0 0 0 0 0 0 0 996846.3 0 3312305.3 991019.1 0 714673.6 2412236.3 1803992.4 2962068.4 0 0 589281.7 0 0 0 0 0 0 0 0 575664.8 1793771.1 0 0 2889894.2 1771297.5 0 1042394 1555052.1 483978.3 0 1807383.2 0 1499804.1 4262267.2 0 0 2605362.9 0 876486.1 0 0 0 0 0 0 0 1007175.1 0 763383.2 0 0 0 0 818858.9 0 0 620625.6 0 532711 0 1938842.5 791197.8 0 0 0 0 0 0 0 0 905710 3434769.8 1415737 825868.5 0 0 0 0 3362808.3 1515014.3 0 1157560.5 1532442.7 977259.9 0 0 2214302.1 0 2853864.8 0 0 0 0 0 0 0 0 3591521 303998.8 0 1440818.9 0 0 0 0 0 0 0 0 0 0 1099212.5 3264184.5 1565988.6 923452 707368.6 0 0 0 0 792647.5 0 0 0 2346456.4 706197.8 0 1074265.7 0 0 0 973898.2 0 2625206.3 737440.1 0 0 0 2720894.9 0 0 0 0 0 0 0 0 1342987.8 2739627.5 0 1058778.7 655573.8 0 0 2930511.9 0 1097127.3 0 683498.9 0 2246047.5 0 0 0 0 0 0 0 0 736658.8 1119855.2 1552528 1529730.7 0 0 1071832.6 0 0 0 1707533.7 2779505.7 0 0 773645.9 0 845937 0 0 0 0 159.5417_32.7 C17718 Sulfamethoxazole sodium M+ACN+2H Unique NA 159.5417 32.7 4 159.9356_101.7 0 0 0 0 603143.9 820588.4 617341.4 0 0 506884.6 0 0 0 0 0 608315.6 712779.9 1486504.8 740455.6 0 522096 749301.2 673161.2 891099.1 593595.5 2526115.2 475750.5 1620545.5 0 766354.6 543745.8 804543.6 512458.5 691678.2 944289.2 707720.6 509547.1 645532 633410.9 623351.9 685551.5 948441.9 724814.9 0 669215 433464.8 0 0 424988 0 0 0 0 0 484566.3 528855 0 0 851672.4 0 1256900.2 0 939694.4 0 0 975198.8 879186.1 510780 1226863.8 631492.4 1969668.2 0 587938.6 0 0 0 768454.5 0 0 0 0 0 473145.7 391439.2 697157.1 0 481543.3 285445.5 477489.2 678722.2 834195.7 616764.5 0 953277.3 0 0 0 0 0 0 0 0 0 697202.7 773876.6 0 0 0 874157.5 1063025.1 856283.2 615897.7 541107.3 653201.4 859826.4 584152 587344.7 470571.8 576669.1 741823.8 908077.6 631930 407609.6 0 673924.2 479091.4 1466265.1 0 568890.7 2698116 571955.9 720699.6 687579.8 680430.8 615559.3 688483 633813.2 1901922.5 756585.1 737142.3 721438.3 613825 705479.9 539831.4 770086.3 1050111.1 0 0 0 1063823.5 784934.8 0 1388632.4 446872.1 955635.6 1516154.8 0 0 0 888330.5 734348.1 1089556.9 674967.8 312444.8 942282.4 1199083 0 0 735633.1 865243.3 170118.2 315309.5 0 0 0 0 0 499869.6 0 976095.9 0 0 0 0 0 331726.1 0 0 0 883700.7 0 233792.2 0 0 673081.2 0 0 1032666.8 0 0 0 0 704045.5 1632639.5 477363.6 854006.5 1518426 793931 0 0 0 0 0 684515.5 0 0 693106.6 562164.8 0 0 0 930356.6 0 0 0 441823.1 730506.2 1243089 571543 1071406.3 636460.2 0 297349.2 0 0 655213.5 0 168733 560107.2 0 0 1048434.1 705874.4 0 0 0 0 159.9356_101.7 - - - - - 159.9356 101.7 4 159.9634_293.7 0 1603375.6 0 629421.3 1542533.4 0 0 1599639.4 1622782.9 0 2339239.9 0 0 0 0 345843.5 0 0 0 1371314.5 0 0 0 0 1637330.6 0 0 1831226.2 1538655 2320264.1 0 1549878.8 0 1654164.3 2186156.1 1457126.9 1365589.4 1529634 2065236.1 1072305.1 1609541.7 1069525.8 1779968.4 1688035.6 1274520.5 2098054 0 1264726.6 1213727.4 0 0 0 0 0 0 531304.4 1366480.1 2040079.3 1936715.5 684399.7 1564991.1 1993543.2 1369413.7 1370643.7 2049013.2 2459499.7 2147798.5 1333996.2 1188717.6 2104445.2 1189327.6 1455130.4 1254536.2 1729716.8 0 0 0 742425.4 1373452.8 1066718.1 1524602.3 1767472.2 1719386 1909902.9 2044785.1 1459343.6 1771983.6 1555909.9 1177156.4 1470693.6 2055294 1690380.2 1553848.8 845322.6 1836465.1 2039340 1502141.4 0 0 0 0 0 0 0 673656.8 1113659.7 1032728.3 1161463.7 1408302.6 1515206.8 1595246.3 1313928.8 1962636.7 2123183.4 1939124.1 1623075.6 1934880.3 1565225.8 2122550.6 1758292.1 1854408.4 1738205.2 1187575.3 0 561697.2 1351461.1 1002985.2 1925663.2 1816461.4 1485915.9 1387023 1305170.1 2115558.4 2390078.7 2304120.3 1985798.2 1208027.2 1182218.7 1340524.2 1874786.4 1583902.4 1403023.4 1649820.6 790599.3 2109198.5 2005001.5 0 0 0 0 0 0 0 782127.8 1582787.5 1333862.7 1584275 1383309.9 1335578.7 1913433.7 1175738.9 2032435.7 2422392 2501818.6 1303178.2 1304622.5 1496272.9 2318372.1 1822224 1485602.3 2038407.2 1714260.3 2209779.9 0 0 929457.3 1213667.4 991361.3 1525578.4 1337766.5 1259830.6 1338874.9 1408892.6 1606348.9 1680716.1 852030.5 1225342.7 1473317.6 640701.3 1296460.4 1100715.7 1373542.1 1356123.9 1325945 1288012.4 1135615.7 0 0 0 0 0 0 0 558161.6 1176557.5 1164579.3 1312250.9 1136116.1 1503174.9 1860696.8 1453635.1 2052420 1269562.7 1213724.7 1301526.3 1572959.3 1541920 1528589.2 1700296.2 2422979 1414174 1542506.5 0 0 0 0 741064.2 1621952.6 1148670.8 1375822.8 1027558.1 1404567.1 1691134.2 1621007 610249.6 1372878.1 1612900.6 1384462.5 1187819.2 1471220 1732620.2 1119229.9 1809947.7 0 0 0 0 159.9634_293.7 C05703 Methaneselenol;Methylselenol M+ACN+Na Unique NA 159.9634 293.7 4 159.9682_48.1 27342579 19848646.8 21772669.6 20748344.4 18198605.7 17425797.1 22041485 21244271.4 20944586.6 21461039.5 20271774.8 21737572.6 20998815.5 22597052.4 20535607.1 18606555.8 24554906 25814014.5 21717013.7 20246133.4 24829571.9 23054758.9 20511610.2 18816668.2 19081703.6 18674508.6 27638508 20972103.3 22152021.2 21644512.5 27547901.9 17435045.7 25407699.9 23567297.6 20869782 28901542.1 24646532.9 27596648.9 25076652.3 21829840 21034832.7 21270486.3 22015675.7 18515527.5 25938865.1 26108550.7 22245595.4 22847626.3 28117590.4 24135790.8 22818563 19754173.5 23756173.4 33717363.4 24734831.1 21241782.7 31542966.1 21698460.8 19304784.9 19173315.2 24615260.4 23346010.9 20593837 19965788 22013534.7 23597304.6 18398054.9 22336382.2 22154816.4 23807942.8 21502435 20728919.7 24885184.6 23672195.2 25998989 23584797.9 19694809.4 28125430.4 21048980.4 20998619.7 22533686.6 22168940.9 23693734.3 24602956.7 24381576.6 21592295.3 26103154.9 18946099 24277885.5 20289197.1 21909063.8 20984796.3 17959997.9 20658012.9 20446901.3 22435816 19940296.2 21781269.9 22537937.9 24063173.9 21207229.8 22377468.4 19128752.1 18505468.1 18205288.5 25027473.9 23139897.4 27097250.4 20106174.7 25406023.6 24049089 24421108.6 24612216 23735908.2 24330653.2 21638638.8 23961020.2 20911038.5 22773548.1 22876843.4 25204228.9 27612955.5 20543126.6 25334982.2 23448688 24118628.4 18020771.2 23329410.8 24427073.5 21892578.9 22564063.5 27093357.2 24454767.7 20977621.2 24302889 26728015.5 24327467.7 12133119.1 18295034.1 19552820.5 23195199.3 22538700.2 18039412.4 25623418.6 25510876 23950081.4 24156111.7 22001276 21353532.2 17415708.7 20940826.5 17330392.6 20433084.6 25851715 16758882.1 21281322 18696710.6 25472694.3 21692761.5 21989242.2 26311751.9 23875235.6 19907471 24889066.2 20479943.9 25645978 24471522.2 24334435 24770334.1 24002475.2 27119737 24924347.8 26449372.8 21784695.1 21843352.3 25710479.2 23227998.2 23714579.4 26268200.2 26062759.8 20500303.3 22514245.4 23773458.6 21804137.1 25640472.3 23739712.6 25412557.5 20983559.6 24264470.1 21631914.5 21815797.4 22443174.3 24245499.1 22844469.7 22660965.3 20566941.9 19678825.3 12398973.3 19454000.6 20884982.4 19991692.3 19881807.6 21352576.9 20960974.4 22093445.3 23593092.9 21943531.4 23237483.7 22629478.1 23709949.2 22279350.1 22766659.7 21473484 21521065.3 23726949.1 22642701.6 22788057.8 21891059 20850654.4 22243830.9 24518718.6 22675177.8 19324721.6 37717560.8 23095038.8 21546130.4 24168206.7 24664835.2 22906981.3 23080561.6 25279913.5 21400126.9 21557583.6 23561876.6 12739672.4 22812086.4 21786210.5 21339282.8 24199755.4 21033850.5 23590691 21248484.5 20881910 22535789.6 18764671.7 20474380 21984431.7 159.9682_48.1 C06791;C06792;C14039 trans-12-Dichloroethene;trans-Acetylene dichloride;cis-12-Dichloroethene;cis-Acetylene dichloride;11-Dichloroethylene;Vinylidene chloride;11-DCE M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple NA;NA;NA 159.9682 48.1 4;4;4 159.9849_112.4 4537713 5139897.1 1671967.8 6329168.8 6175225.1 5135519.1 4097752.8 4962685.7 3395019.2 5848737.1 5008485.4 4417390.4 4012979.2 6711681.8 3870400.3 4123653.3 4578179.4 6181423 5848900 2895407.5 5204872.1 6475504.2 6344308.8 4539331.3 6519937.1 6043140.7 6210853.5 5722969.7 5611397.3 8043637.1 5285182.5 6791486.6 4021737.6 5728615.1 7331101.3 4317008.9 4381563.3 6281056.4 5022293.6 3930789.5 4308747.3 6765036.9 4241481.3 5850368.6 4422099.2 4944014.8 5050376.2 5804977.4 6055154.8 3339408.3 3018841.5 6633158.6 7905604 3850734.3 5332100.4 6274895.4 4448526.5 4849728.5 7554279.8 4475880.4 5317256.5 5899682 6000535.8 5368458.9 5488650.8 5439691.6 6105531 4684517.3 5544740.7 4994664.9 5433526 5025689.4 4072788.5 4815195.3 7245774.5 9744251.3 3554125.5 4272913.1 3887233.8 5095836.3 4249228.2 4504660.5 5919956.5 5332966.4 4925649 5060200.7 5546413.4 5587425.9 5601392.1 3559566.5 5537394 5608101.1 4607049 6341476.7 2809763.5 4366585.6 3909128.5 4562953.6 4070756.9 3838799.4 5496194.7 7600099.9 6960153.4 5966316.8 6401742.7 3660029.6 6350583.6 4213575.2 6285033.5 5519498 4908739.2 5245571.5 5273594.8 5616557.9 7032674.6 5304730.8 4556119.3 3113457.4 4994827.2 5834027.8 6015251.4 4677662.2 5907711.5 6960120.5 6359202.4 5517167.7 2429901.5 3209523 5581205.5 4896445.6 5209604.9 4403295.8 4877554.7 3122057.5 3247778 3497081.7 5618483 4331912 3292877.4 5431080.8 3529990.2 4929034.9 5123938.2 5501353.2 6166449.2 5874959.2 4239069 7215808 4587130 5756497.5 5507261.7 4022558.6 2407987 4758950.7 4284918.5 7348084.7 5793184.6 5006940.8 4643619.8 5659813.8 6594331.8 6402878.8 6171526.2 5347933.1 7250421 7218782.6 5743746.8 5044021.3 5179395.9 6683365.8 4660916.3 5707308.4 5634792.2 6839480.4 5318178 4428505.8 6387384.4 3734466.7 4446549.9 5101783.5 4814038.1 2815307.3 5848565.1 4693537.6 5235211.3 3774643 4899399.3 4797259.1 4128516.7 3314960.4 4516454.8 4020818.6 1847579.9 5045864.9 5728063.2 5154603.9 6956994.2 6888464.7 5192037.6 9701435.2 4140724.8 6405451.2 4552466.5 8240542.1 4742956.1 4275705.2 7267749.3 4494181 4021152.9 1954561.5 4465912.8 5890536.6 3848100.7 5120911.5 5184352.1 5605382.1 5011477.1 5026948.5 4609517.4 4378915.7 4959031.3 4645459.8 0 4508966.8 5409279.7 5479636.4 6108406.1 5816946.4 3338393.2 3530772.1 4866158.4 5716256.4 5509040.9 5488116.2 3211065.3 5078636.8 4847475.7 5630624 5211768.8 5651991.1 5158019.6 4899610.4 5138806.3 5955710.2 5382422.4 4225077.8 6121967.5 159.9849_112.4 C06636;C14714 TDE;DDD;11-Dichloro-22-bis(4-chlorophenyl)ethane;Dichlorodiphenyldichloroethane;2-(m-Chlorophenyl)-2-(p-chlorophenyl)-11-dichloroethane;mp-DDD M+2H;M+2H Multiple NA;NA 159.9849 112.4 4;4 159.9895_91.8 0 0 0 0 510359.4 408296.3 356439 1600282.5 0 1185883.9 0 1361245.9 668306.2 0 1150724.2 362364 1054706.9 0 465202.8 290802.3 727624.4 938894.5 423279.7 841579.8 0 592275.7 0 1122996.2 0 872229.6 157175.5 0 917919.1 258631.3 669096.7 0 0 0 186904.8 0 0 0 284389.1 0 770283.5 0 0 0 0 378216.4 0 0 0 0 0 0 0 0 0 1540945.7 617307.9 0 883635.1 0 0 0 0 547752.8 598288 864263.6 0 0 578190.9 0 0 0 0 0 1158267.2 0 0 0 0 477861.1 447791.8 0 0 660723.3 0 118722 1161639.7 411289.5 0 612255.5 675119.8 685754.2 0 0 0 0 0 0 0 1276031.3 0 301730.2 0 0 1153198.9 0 747625.8 0 0 0 0 0 754066.7 0 154253.5 0 0 985055.3 0 0 0 0 0 0 0 892989.3 0 0 427148.9 805008.6 0 496596.5 387861.1 623994.3 0 159282 0 992248.1 0 0 0 0 0 0 0 0 0 0 0 340233.9 351351.7 0 0 0 849903.3 334474.3 332658.6 378938.7 0 0 0 0 0 0 0 220037.3 0 0 0 0 0 0 0 1420174.6 0 754059.7 0 555999.3 0 0 0 0 0 0 0 677906 0 0 0 0 538450.7 0 0 0 0 0 0 0 0 0 690811.4 0 0 0 0 0 0 0 0 0 0 0 2143503.9 990219 0 1066859.3 0 0 0 0 0 374376.2 556697.4 0 504484.5 657279.3 713505.8 0 517707.1 389031.2 342862.1 928728.3 0 623096.7 0 0 0 943722.5 407165.9 0 0 0 0 159.9895_91.8 - - - - - 159.9895 91.8 4 160.0179_99.1 0 2311860.8 1397892.4 1364581.9 1031582.8 1370405 779301.4 0 0 814112.9 1665645.7 1519464.4 919916.4 694072.9 1113299.9 551362.9 695509.6 1057523.2 750131.9 640725.4 737750.5 911785.3 851978.2 831003.2 0 1678268.7 1889394.4 879581.7 693498.3 897422 513621.4 1450454.9 743485.8 856084.8 1149405.1 1133338.3 0 0 649233.6 856474.8 1061014.8 1592682 1264907.3 0 474469.4 853433.9 843302.4 1305811.7 1549720.5 1566430.5 1690372.6 3069458.2 1860169.1 1014526.1 795112.4 835082.3 1057746.2 874096.6 924607.8 571752.4 991277.7 962227.4 955001.8 1069811.1 1376040.6 1109850.7 941751.4 669976.8 857635.3 983134.9 806861.9 720145.3 614485 972465.1 1799650.3 1706276.3 831726.3 1033678.3 881744.9 827509 1229003.4 1016616.1 1467756 881017.3 833564.8 0 901323.8 879290.4 1058311.8 952352.9 1144413.3 752150.9 924698.5 920248.9 1028325.4 944585.4 1177612.2 1772088 1716746.3 2146909.5 2152296.7 1605546.4 2309997.7 938574.1 1170839.5 806105.1 925091.8 857827.4 1168839.8 1038376.1 1064145.2 925624.1 984185.4 1202838.8 1143652.2 1064331.4 871776.4 871024.6 783169.1 997303.1 1033533.4 853699.9 1290021.5 1644365.2 1015901.8 870734.9 2902255.3 998688.5 0 718879.4 658517.3 1257041.6 886597.5 1056320.9 1015273.1 1067188.7 881860.1 0 836620 875769 938485.6 932040.9 959462.3 911277.8 1032217.7 1111022.2 1940049.4 1926712.7 0 1532077.1 2362567.9 664935.3 934692.5 636919.1 879690.5 1028951.4 1448464.8 719649.6 955103.7 753207.6 824914.6 787646.6 1359211.1 1704732.4 642357.3 1309400.2 885883.9 765460.2 977898.9 784835.5 1066422.7 1309383.5 882393 2087456.2 1004425.7 0 0 733322.6 964137.2 1078437.9 912948 653501.9 921477.1 1040518.1 0 796158.8 0 1106978.6 817396.9 844068.6 1729633.9 1023472.2 0 0 873141.3 1311391 2482568.7 0 1193120.6 2075159.6 1411467.2 1923358.4 1960567.2 1367254 835058.2 925020.1 0 826532.3 0 735801.3 846281.8 1572028.8 858959.5 846511 1104687.5 1231432.7 639956.4 999458.3 688385.2 492572 1037993.8 391462.4 0 1981393.7 0 1127523.6 969616.1 933896.3 1096193.3 714076.2 838514.2 1336724.2 1237788.2 1318506.7 0 652415.4 0 1091845.7 1016154.7 1830795.8 925654.7 952117.7 675726.3 905491.6 1500668.5 0 921538.7 160.0179_99.1 C16281 Thiobenzamide M+Na Unique NA 160.0179 99.1 4 160.0229_98.8 0 1449122.8 1055238.8 0 0 0 1216519.5 0 0 0 0 0 0 0 0 0 312272.2 0 0 0 4431039.4 0 0 3029142.7 0 3600533.1 0 281080.2 0 0 1377114.8 0 3755608.2 0 682228.5 0 0 0 361863.9 0 0 0 3114867.6 0 2356027.5 2173236.7 0 0 0 1182346.3 1856836.5 3210982.3 0 4624823.3 0 0 0 0 0 559833.5 688050.7 0 626120.4 0 0 0 960091 2241265.9 0 1101509.7 0 2620729.7 2237018.5 0 1793351 1919683.9 1695105.7 0 0 0 1804853.6 1627882.7 0 3495273.9 1113111.9 0 0 0 0 0 0 6368343.5 0 0 1326061.6 582504.7 0 1678260.8 2508143.1 1484217.2 1230316.6 725626.1 0 0 0 0 0 0 1077555.2 3554711 2561062.8 2522458.7 0 0 0 0 0 0 1712823.8 0 0 986768.5 0 1394149.5 383594.7 0 0 0 0 1655482 0 0 0 2712968.8 0 0 0 378434.8 0 2917579.7 0 2701929.6 0 0 1352086.6 0 2319926.9 4889574.4 4873303.5 0 0 0 0 401139.3 1345147 0 0 0 0 326862 737113 1326579.1 0 0 0 0 0 0 0 3498063.2 0 0 0 2994400 4823077.5 0 0 1406520.3 0 3532707.6 2923391.4 680310 0 0 0 0 877731.5 0 2061731.9 0 0 0 0 0 3712065.7 0 0 0 2017518.1 2410789.8 1589653.1 1959766.8 2101497.4 0 0 1334120.7 0 406151.4 3303444.4 0 1636491.5 3238513.2 0 0 2161919 4673821.5 1241532.5 644823.6 0 0 0 1580690.1 0 0 1704328.7 2080660.6 1635497.3 0 2973780.2 2930914.8 0 0 1094031.8 1085043.2 83873.5 1138581.4 0 874920.8 0 0 0 0 460246.5 0 0 2411053.5 0 160.0229_98.8 C00830 Oxomalonate;Oxomalonic acid;Ketomalonic acid;Mesoxalic acid M+ACN+H Unique InChIKey=XEEVLJKYYUVTRC-UHFFFAOYSA-N 160.0229 98.8 4 160.0254_89.4 563289.4 1412749.3 466604.5 531292.4 740482.3 1834558 2885127.6 1508549.1 2065821.4 2372342.2 2110687.8 2043755.3 1767263.3 1843315.2 1888674.1 1308366.1 1835918.4 1162083.4 1621549.2 1783955.9 1566101.3 1793438 2382209.5 1621135.8 1761157 892251.4 57048 1056620.9 1497997.8 1339255.1 1699759.2 993227.6 1177930.7 1238319.1 1196280 1541994.1 1056525.4 1502234.5 1084039 1127372.8 1036892.6 1271648.9 954891.6 1573056.2 1803616.2 1496884.3 1253996.7 580292 1019807.1 494050.5 0 0 0 0 0 564587.9 1216272.5 1092568.6 1734732.8 2029373.8 1467578.3 1157134.8 2001164.5 2052723.4 2185453.2 992400.3 1458113.7 2355104.6 1076123.8 1691957.6 521359.6 1689359.7 1046226.2 1591541.7 0 0 572076.8 991166.6 1147400 1173980.8 1521500.1 2567524.5 1594351 1471772.4 1345742.8 1647820.1 793688.2 1331477.3 733603.8 1417166.9 1359068.8 1044000.6 799107.9 1218052.8 960533.3 1536998.3 1939711.5 556884.6 0 0 0 0 0 2068228.5 649647.7 1451879.2 1092390.4 1138689.6 1417881.9 898543.6 2041063 2395679.5 1710344.3 1283331.8 1387713.9 947102.3 1374350.5 1989216.5 2021770.1 1092170 1227616.3 1206109.5 773782.3 560570.5 567152.6 701711.7 1463672.3 1960828.2 1696211.6 1150022.4 1599603.5 1447423.5 978082.4 1064884.2 540296 2234986.8 1548078.1 0 1154363.2 1046896.9 1290554.8 830240.5 1310950.3 1182818 877223.9 1530167.2 0 0 0 0 0 920137.3 1149435 1446529.6 1254289.1 1330606.4 987991.8 1477077.2 1241413.3 1149998.5 1076185.7 1292670.7 1120653.5 950348 1188297.6 1311781.4 1004400.2 983341.6 1418822.7 1230064.1 1158701.1 1165562.2 1332882.6 4736796.2 890569.5 0 0 1295568.8 1342161.1 1429376.4 1081247.1 1389776.2 1237616.2 1329964.2 0 1417331.9 1340399.6 1083269.6 1799670.3 990076.5 0 1022661.8 0 1034930 1289183.5 1158917.6 0 0 0 0 0 0 0 1832601.9 995904.9 1250207.3 2105073.3 1327576.1 2180788.7 1215201.1 2134425.9 1242201.4 1039502.9 1282566.7 1193086.8 1572204.8 1227445.5 1204868.3 842406.2 948638.1 2012070.6 1908205.7 0 0 2676406.2 2093638.6 1111619.7 1362983.4 1545484.9 993035.4 900418 757707.1 970778.3 1507471.1 0 794606 800341.1 1168939.7 1545898.1 1761225.2 879635.2 657171.4 759812.5 611249.1 484977.1 0 862526.4 160.0254_89.4 C00830;C04109;C04478;C10107;C10122 Oxomalonate;Oxomalonic acid;Ketomalonic acid;Mesoxalic acid;Gossypetin;334578-Hexahydroxyflavone;3-Deoxy-D-manno-octulosonate 8-phosphate;2-Dehydro-3-deoxy-D-octonate 8-phosphate;Myricetin;357345-Hexahydroxyflavone;Quercetagetin;6-Hydroxyquercetin M+ACN+H;M+2H;M+2H;M+2H;M+2H Multiple InChIKey=XEEVLJKYYUVTRC-UHFFFAOYSA-N;NA;NA;InChIKey=IKMDFBPHZNJCSN-UHFFFAOYSA-N;NA 160.0254 89.4 4;4;4;4;4 160.0312_43.7 0 1482312.9 0 0 2076592.6 6604767.5 241693.9 0 1584260.1 3162289.9 0 0 1072641 0 0 4022914.8 0 4861564.2 2647811.3 1981525.2 536940.2 0 358975.1 153983.8 0 0 0 3739431.6 0 321638.1 452515.5 3327976.2 338971.2 555685.3 0 7523078.8 0 0 482176.5 5241508.1 0 0 83831.3 1525847 142756.3 891011.6 1027256 2349781.7 0 0 3663657.2 1816877.4 0 0 0 0 0 1663826.9 0 412381.1 452801.2 0 5734179 0 0 0 1160021.8 651991.5 729436.9 2082823 0 1175623.8 81044.6 1014658.3 0 0 0 0 1734408.3 7641402.4 0 0 315821.2 2101114.7 0 0 0 6255306.2 0 2240714.1 0 0 2346878.7 0 0 0 2418422.2 0 0 736808.9 4753808.7 0 0 0 0 5288200.9 0 2728214.1 0 1077357.1 4098446.5 1041120.6 1007646.9 0 0 0 0 0 1653503.4 0 0 0 892253.9 0 0 2802270.6 0 0 0 1063884.2 0 0 0 3236208.9 0 999415.8 0 0 0 0 0 0 0 0 1054308.8 1937984.8 0 0 9344023.4 0 0 0 2773163.3 0 330593.7 0 0 0 0 0 0 850957.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3082148.7 0 0 0 0 1707030 531809.2 0 0 0 6909344.1 0 0 0 1921169.1 180067.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5786369.9 0 3406679.2 0 0 0 0 1092663.2 0 0 1303199.9 0 0 0 0 1714597.1 0 0 0 2331685.5 905715.8 2833859.5 67133.4 0 0 0 0 0 0 0 0 0 1226026.2 0 0 0 0 160.0312_43.7 C04503 N-Phosphoguanidinoethyl methyl phosphate M+ACN+2H Unique NA 160.0312 43.7 4 160.0346_65.5 108097401.7 173426108.7 131291054.8 129500934.9 119516502.7 142454813.6 140190715 156157835 220479761 156211220.3 117482969.7 180766135.7 102395098.5 79384390.4 70778205.3 101628363.5 103975321.3 166385875.7 178625305.5 181472964.8 162885813.9 131034725.2 126340814.7 120088513.6 228779516.4 140946597.2 137163166.5 149366293 162860104.8 124828273.5 117147301.7 162125168.1 113356091.2 120655931.1 88454290.3 94796338.1 147090830 233716798.7 156353290.6 136651084.1 131686468.4 200883741.5 81700716.1 145246973.8 133168472.6 140508976.6 122894408.4 131731416.1 134319405.2 134854641.5 170591853.3 185293180.7 157899959.8 155085157.6 84071426.1 92771534.9 137417280.9 155490172.6 64474999.4 153178833.1 231537382.3 223808581.2 97039157.1 77534701.8 210477420.9 145620090.9 150580959.7 123690992.4 75757741.6 160859740.8 198257798.2 139332140.4 172377987.5 132536785.4 145913572.6 148291877.2 114455401.9 182463578.9 161458080.1 137166802.5 181425844.9 129929039.3 172631938 87462519.2 131013930 143955055.5 144022387.7 138698764.3 160156759.1 120725927.5 97374153.4 170438527.6 108047505.8 115663484.4 100780867.6 144890991.3 133692689.6 128574922.1 127475833.7 165849243.6 170465602.5 139892788.5 138027734.8 90685374.5 160430125.3 142193957.7 120551934.9 137363148.1 114613811.1 147919471.9 152827413.7 109381237.9 172373683.3 204840708 217641295.7 141795503.7 94068250.5 88711611.6 131755196.7 106397943.3 172201775.9 110728596 157873099.4 144987776.6 97231460.5 119825967.1 149565258.1 146315089 175773439.8 127754670.8 128969462.1 126640039.9 235024693.7 127688514.7 138333265.6 118234830.9 107852055.2 33253013.8 110229187.5 99867243.2 119932253.2 144804743.3 171018757.9 181923662.9 126936912.9 146177974.6 174731913.5 176301408.6 214127206.7 160935945.2 150969422.3 102419629.1 123936387.4 101834625.9 84139438.4 105449055.3 175257606.2 143714132.1 149375043.5 122564680.7 164841384.6 138065238.6 128837833 156937051.7 120857508.7 112160062 103607722.5 104409704.2 121925777.1 168323060.1 137863803.1 128716522.9 154056169.5 158150739.9 116690387.5 270095992.7 156800911.2 128009762.3 110328851.5 136423230.5 129727124 104261145.5 103659380.7 282106363 161621956.7 162835643.1 179809946.9 120031443.9 100221416.5 120634520.5 127806128.5 148977673.7 124304728.5 172260946.5 198483567.7 115478534.9 151297377.4 105747293.6 172196107.3 191320417.4 146726548.8 139081986.6 126186927.1 119249911.8 132307322 126373989.2 146931440.5 216750337.9 119947885.4 111371108 112726140.8 106262344.5 209459745.1 148733581.3 153472119.2 124405750.5 133730770.3 131654796.2 112343880.6 144772566 105476657.2 172244264.2 156997239.9 149911787.4 133749215.9 264479705 124884154.5 140984531.8 96661464 110029130.7 144037934.6 108984968.3 100713422.3 96911950.5 76138262.1 119341210.5 170677579.4 213050573.4 109960278.2 202512558.6 121414609.4 146421846 94065253.3 137951824.9 132687882.4 173984383.9 142875352.2 160.0346_65.5 C07764;C15249 Methazolamide;2-(35-Dichlorophenylcarbamoyl)-12-dimethylcyclopropane-1-carboxylic acid M+2ACN+2H;M+H+NH4 Multiple InChIKey=FLOSMHQXBMRNHR-DAXSKMNVSA-N;NA 160.0346 65.5 4;4 160.0443_95.2 999529.5 775954.6 702447.2 1385969.8 3709273.4 2839804.8 7474384.8 3240760.3 3058644.4 3291331.3 8034338.7 7373927.8 3424531.7 4701805.2 7592164.6 3934108.4 3827716.3 2008558.8 2356742.4 3121859.5 2471027.8 5202336.4 7434161.6 6004190.5 4124289.7 1918055.3 2904542.6 8892703.3 4054004.8 4887912.2 3782455.7 4679350.4 2580535.5 4933957.7 4778808.4 6025356.4 2543755.2 3841057.3 6118462.3 2051556 3628907.9 2863476 2815192.6 3206486.9 5704622.9 6091324 1599115.9 1758096.1 2203086.3 2119913.9 1586765.8 2896111.8 1948559.5 1771205.2 2762725 4009957.9 3993774.3 3059567.5 8686119.2 7137891.4 3433093.9 7294724.3 6823564.1 7922745.9 8038790.4 3526293 2703063 6676381.5 2686302.3 2911188.7 2015927.8 3290288.8 2267592.9 2289538.1 1674197.5 1861758.5 5060612.4 7145229.6 3137579.1 3555489.6 3386108.4 5459645 3569661.8 3649609 7598064 3149894.7 2084398.5 3663350.9 2483676.5 3458677.5 7327878.1 1991340.3 2451380.5 3991901.1 2621330.2 6913200.1 3184881.2 1823651.1 1694368.3 1990850 2388902.2 2143524 8408195.2 9461021.2 3490044.1 7007952.9 2677196.3 3271484.3 3477948.4 2732972 6045899.2 7610586.9 2955027.1 6918391.2 3393281.3 3040055.4 2840961 7603279.7 4934453.5 2529095.3 3809366.1 2875823.3 3009570.4 2386818.8 2274629.4 2511850.2 2399753.7 3329921.8 6598728.3 4713089.2 4663585.3 2704636.1 2381833.8 2449392.1 2122591.9 8840580.2 6319190.9 2208835.3 3319186.6 3492849.1 5191866 1904254.9 5833189.6 3871536.4 2935682.5 5151972.4 1439210.9 1709092 1558581.3 2193795.9 3630631.4 2067086.3 5693284 7607124.4 2656730.5 3807282.7 2908281 7684827.2 2947434.6 2587458.2 3241822.5 2093519.9 3565054.5 2818053.1 2378041 2139861.4 2032893.7 2970737.3 5302536.5 4432754.8 6177744.1 2903723.2 6640788.5 1674667.1 6758844.5 5450463.9 3603653.8 4033336 2652969.2 2664745.8 1803604.7 3894156.7 3217790.4 2193144.7 4003712.1 2328826.3 10694393.6 2415230 7970303.6 1734707.3 2612844.5 3528380.9 2515885.4 1957397 3163809 3698498.2 2402941.9 3575060.7 2042993.8 1795964.6 1130923.2 1863292.6 2265917.8 7473718.4 8340429 5640624 4851722.6 3532232.7 4868658.2 3204535.3 2529580.8 3833341.6 2723364.2 4508475.8 2287404.6 4500622.4 3117317.8 4332721.7 2458992.6 3484025.4 1688224.2 3994589.9 9054487.8 1150792.4 3057830.4 1919290.5 4951220.2 5283341.7 5441468.7 3059542.2 2085702.3 2778703.1 3443158.8 3483079.7 6902455.1 1797398.6 3391666.3 7231498.5 3232007.9 3247600.4 3605561.5 2942229.7 3943539.5 2378308.3 1898349 2870269.6 2853884.5 160.0443_95.2 C02595;C02868;C03145;C03953;C04132;C04255;C06857;C08051;C08265;C08295;C15504;C16265 Thien-2-ylacetate;2-Thiopheneacetic acid;2-Thienylacetic acid;Lecanoric acid;Orsellinate depside;N-Formylmethionine;N-Formyl-L-methionine;N-Acetylglucosamine 4-sulfate;N-Acetyl-D-glucosamine 4-sulfate;N-Acetyl-D-glucosamine 6-sulfate;N-Acetyl-D-galactosamine 6-sulfate;Brompheniramine;Sulfacetamide sodium anhydrous;Alliin;S-(E)-Prop-1-enyl-L-cysteine S-oxide;Demethylsulochrin;N-Acetylgalactosamine 4-sulfate M+NH4;M+2H;M+H-H2O;M+H+NH4;M+H+NH4;M+H+NH4;M+2H;M+2ACN+2H;M+H-H2O;M+H-H2O;M+2H;M+H+NH4 Multiple InChIKey=YTPLMLYBLZKORZ-UHFFFAOYSA-N;NA;InChIKey=PYUSHNKNPOHWEZ-RXMQYKEDSA-N;NA;InChIKey=MTDHILKWIRSIHB-QZABAPFNSA-N;NA;InChIKey=ZDIGNSYAACHWNL-UHFFFAOYSA-N;NA;InChIKey=XUHLIQGRKRUKPH-UHFFFAOYNA-N;InChIKey=OKYHUOHBRKWCQJ-IHWYPQMZNA-N;NA;InChIKey=WHCJUIFHMJFEFZ-UIAUGNHASA-N 160.0443 95.2 4;4;4;4;4;4;4;4;4;4;4;4 160.0738_84.6 0 651968 736521.6 0 0 747701.8 480803.4 0 758171.8 0 0 468561.2 0 533204.9 504865.3 0 554679.1 684085.6 1206725.5 696364.8 654150.7 786330.6 610675.6 419744.8 0 712443.9 0 1026132.6 1237091.2 777274.8 568323.5 4303496.6 827662.9 597104.2 904169.1 723130.5 0 0 449805.7 485488.3 0 686695.7 779859.5 0 491207.3 802814.1 0 0 697920.7 551146.3 664861.2 769360.2 937457.5 976670.9 501744.6 476490.6 532388.3 0 815034.5 569092.8 2360946.7 869719.4 4483302.5 1302673.1 0 569370 1314430.1 522341.5 777655.4 589386.5 774912.3 722127.5 547101.4 736326 809666.7 748336.4 771656.3 586409.8 924001 1064119.6 727126.5 1389850.9 882161.5 1003654.2 540145.1 0 590685.5 555216.3 722767.6 326262.9 419579.8 534474 503127 495749.5 1674612.2 578686 0 549031.1 634025.1 675483 0 586738.1 749116.5 680410.8 1181071.7 877064.6 1144371.2 514184.9 919233.1 1728946 596796.2 651591.6 379046.6 816567.7 1032222 934462.4 933601.1 0 354690.3 691196.4 350841.9 447796.5 0 627921.1 701715.6 338882.9 854955 228678.7 0 353728.5 543673.8 1314490.1 825580.4 739286.9 714775.9 820028.1 370915.2 0 767491.1 407890.4 238335.2 1216489 473409.5 0 892921.7 0 1947899.9 2183272.7 1701631.1 0 1262984.2 66282.4 0 395232 2900511 0 0 0 447906.4 627132 585426.8 776056.2 0 402212 388025.1 1279957.9 525863 227121 831793.1 848098.9 698483.3 424480.7 469919.1 1029940.1 274867.6 0 0 2691756.2 893036.7 1047673.3 1273505.3 504121.3 504715 0 0 0 0 656517.6 725178.3 480873.7 0 420056 0 0 1265145.9 515983.2 0 0 0 557310.6 512853.9 678392.5 582896.9 0 2568569.2 445726.4 0 714166.7 3014950.1 536207.8 917179.6 600005.5 970123.1 2354993 1165738.7 543402.8 1205411.1 0 733091.8 2169833.5 411704 601481.7 1415625.7 708235.2 328528.2 578310.5 777606 677489.9 166439.1 553848 491057.6 528689.6 438714 433529.5 0 407895.6 312319 390568.5 515108.8 1656076.4 351917.2 634825.2 242848.1 728557.9 515128.8 0 683358.5 160.0738_84.6 C02700;C15605;C19717 L-Formylkynurenine;N-Formyl-L-kynurenine;N-Formylkynurenine;N-Formyl-D-kynurenine;NN-Dihydroxy-L-tryptophan M+2ACN+2H;M+2ACN+2H;M+2ACN+2H Multiple InChIKey=BYHJHXPTQMMKCA-SVGMAFHSNA-N;NA;NA 160.0738 84.6 4;4;4 160.0757_226.2 0 382258.1 628183 367387.9 378899 578703 218771 998964.4 1461090.3 582688.5 623688 519463.8 1145045.8 1097029.3 528938.5 562810.7 713092.8 641247.6 649506.7 833619.1 687461.2 933536.8 714914.5 618948.2 943653.7 792067 661743.3 755987.8 997138.6 1186962.5 673889.4 903760 990526.6 939636.7 1534482.7 803922.8 1482472.2 1013334.6 1158667.6 1021204.5 904866.2 744511.8 951763 1008037.7 870610.1 1460705.6 1015523.2 963332.6 873188.8 1038870.3 1082895.8 1172662.2 815118.4 1193321.2 812786.3 751238.3 795438.6 1039031.6 504639.3 1013093.3 721124.7 855392.2 795820.8 838408.3 784430.7 1399189.6 780761 591710.4 1253212.4 996234.5 556673.1 686022.1 359031.9 1073308 1387600.4 1378102.7 1497038.6 1503423.7 914749.3 559879.9 821277 516156.4 726742.1 664082.3 779019.8 706736.4 999887 304947.7 872338 892477.8 263336.3 961743.1 798981.6 637931.8 1090440.6 640716.8 792906.8 1359632.5 1018287.4 977213 967266.6 1391657.7 1455255.4 906583.6 978832.9 844844.2 717256.9 715729.3 812288.1 572899.8 724527.2 811222.5 971794.7 660129.1 914858.8 640904.4 845913.5 831672.7 852081.7 944381.5 925616.5 998729.9 1442121.5 1580332.2 673954.6 670431.3 784127.4 1150190.4 1002571.6 512311.8 869894.6 663863.5 864181.9 941818.3 629395.1 661180.4 778773.4 655351.6 592855 533179.6 852877.5 651649.1 835511.7 869711.5 956673.2 568277.1 1204418.4 1145857.2 2201604.9 815660.1 1032585.6 701090.7 683634.4 1349581.5 802383.2 990494.8 1025276.6 895214.4 836485.3 980259.2 668123 1128485 1193745.2 676245.5 403211.8 842703.3 516388.6 856170.7 557201.5 917973.1 848704.4 1741510.4 474413.6 1055519.9 1227516.7 665579.6 994700.1 415803.5 480943.6 985151 1306834.8 1053529.8 1163962.6 935271.3 1092412.5 719293.7 1127421 662214.9 814473.4 510094 1171561.7 478372.1 661663 1397808.1 648736.9 824123.9 871679.6 687923.3 1527905 995825.4 857208.5 801124.8 996839.6 582158.3 724141.3 473845.4 552151.9 731366.6 1190465.2 726103.6 479731.7 460250.6 1282192.6 457804.1 516998.5 368546.6 790783.5 668932.9 1302228.5 1395360.8 602844.2 873415.6 892093.9 1025213.4 1154610.2 1424474.4 378206 1144861.7 976281.5 554335.7 752379.2 1459418.4 1147604.7 1058874 545086.2 1392584.3 788731.8 1083170.7 545703.7 1104115.6 1117354.4 794103.7 803452.9 780246.1 1045192 967231.1 588055.1 160.0757_226.2 - - - - - 160.0757 226.2 4 160.0757_36.4 1032863.3 15336713 3007270.1 0 6727339.3 11702311.2 3275174.7 8624370.2 13204527.4 12445950 10148775.4 15300784.2 12531665.8 14769731.4 10233714.8 6261876.9 3906502.8 6223510.9 10782166.5 8763301.6 10670769.7 6733460.9 4870082 18018338.2 11468944.6 2925749.6 6283659.6 9154751.8 3661706.6 7302682.7 9537601.8 9742811.8 1414010.5 9254260.7 17730455.2 1896346.3 11129759.7 5640546.3 23040489.7 16941132 2552914.1 14315378.1 5785402.9 6366438.8 4052991 17232380.3 4359052.1 19543406.4 2498279.7 3413952.7 19648217.5 20739550.8 4894330 3478655 9510684.7 5456743.2 11586345.5 10048668.8 5371548.5 10624059.8 6505206 2643105.2 12111835.9 8118209.8 28737350.8 7850176.9 12538639.6 2756525.5 7874112.3 7977217.5 11435179.4 2377461.9 5193272.2 8968401.2 4793330.3 4564768.3 4501596.6 7968882.6 3681446.1 9736390.2 6535645.7 5331628.5 4587864.6 16293208.4 10420543.6 17747908.1 9249805.9 9966404.1 3137193.9 4625016.8 7039144.6 6559890.1 7984729.4 11067062.7 7195534.7 9868508.3 6909583 5772551.6 4573573.6 25676842.8 22219676.6 4950656.7 5299966.3 3544999.1 2704559 5476412.1 7425781.6 16573632.6 1302572.7 5209193.7 9618479.1 9435143.2 8852886.6 12013777 17926854.8 12777796.3 7060615.1 19967593.9 13012244 7956339.3 6901539.9 5748666.9 13100285.8 3735973.3 8978644.3 8246015.2 8874729.6 8491260.7 20472790.4 7624844.9 7790747.5 15476912.4 4236071.9 12977467.9 14043518.9 12926597 5446819.1 0 6012702.7 1854642.7 11236122.1 6243342.3 4766698.4 1688018 7928004.1 4101108.3 3068620.8 6977241 21463199.1 18608324.9 3693929 4671497.7 3493661.7 6308697 3100585.3 8929353.3 31882065.2 9839968.3 3168135.9 19150163.9 13970997.2 8101397.4 5687923.4 8904849.8 7703000.5 15990056.6 4693585 14510701.5 3523432.7 3404144 6745723 6896830.2 8198171.9 5007733.5 3292958.2 13629421.5 5490280.2 12773442.3 6476105.5 6365682.4 4615764.6 17831960.1 8702265.6 6909971.7 10108451 5426255.4 10339551.8 15866441.1 5178730 8840836.2 6390080 7385002.4 9119321.2 18220895.6 14320691.2 6153500.2 5199644.1 2221939.3 17398421.5 25367489 5528898 5136164.3 3229279 7276877.9 6363831.7 3764962.3 3301316.2 3996794.1 21577355.8 4577298.6 5422750.7 7898056.8 8116938.1 13614811.1 8925712.5 9500723.1 5380058.3 16972366.3 10518701.6 8126369.3 4552528.3 5774836.9 1918801.4 5891385.7 8403192.7 9957134.5 6011938.1 8439985.4 12522750.2 8500475.5 13825075 14700861.6 10696506.1 6586786.3 2640362.8 15929208.1 19936641.7 5916780.7 3410162.3 6182791.1 15633629.5 11114496.3 5015427.8 4113258.8 2755361.4 23506068.6 5111869.7 160.0757_36.4 C00637;C00637;C00637;C00637 N-Hydroxy-1-aminonaphthalene;1-Naphthylhydroxylamine;Echinopsine;3-Methyl-quinolin-2-ol;Indole-3-acetaldehyde;2-(Indol-3-yl)acetaldehyde;Indoleacetaldehyde M+H;M+H;M+H;M+H Multiple InChIKey=WHOOUMGHGSPMGR-UHFFFAOYSA-N;InChIKey=WHOOUMGHGSPMGR-UHFFFAOYSA-N;InChIKey=WHOOUMGHGSPMGR-UHFFFAOYSA-N;InChIKey=WHOOUMGHGSPMGR-UHFFFAOYSA-N 160.0757 36.4 1;1;1;1 160.0798_81.5 8005227.4 8139839.4 8632063.8 8954443.8 7619186.8 10735371.5 7592630.1 6173482.8 10219134 8647131.1 6552066.6 5868431 5406096.1 8390780.9 7214391.9 2850673.6 6943334.5 9918911.7 14635388.8 8878803 10054528.3 11452748.7 6981407.1 6402767 10720987.8 9764894 9644955.4 11792550 17770520.2 9574942.7 8288758.4 9459078.1 10094632.5 6933074 11652972 8548088.9 6130548 8062676.5 6600770 6376365.8 4180554 7957394.9 7937764.7 6533533.3 7458250.4 10791007.3 5186308 7920065.9 8269541.1 8059822.6 9705092.3 11202619.3 12740234 13033412.6 5860101.8 7459021.9 6738653.1 6891151.3 7046821.4 9487787 9971069.9 12092363.3 7410097.2 5390181.1 9422093.5 12842383.4 8186365.8 7554748.5 12557516 8634606.1 10228839.3 9236222.2 7533426 10929491.2 11525961.4 11683990.9 6722980.9 8543102.6 13144115.2 14427634.3 9111798.8 12150285.1 10211745.6 4123574.9 7326809.7 6050060.5 8701815 6016392.9 10513644 3654959.9 5683705.9 6799922.6 6683135.3 7087417.8 6266624.5 8797079.2 9640476.6 7515728.8 7506005 8931314.5 8877500.6 8433670.4 8245953.6 8814249.7 13526072.5 8709252.8 8721454.6 7714925.8 8808937.1 12591653.9 8061558.9 7870773.3 9828426 7182077.7 11590587.5 8294531.4 9590093.3 5144240 6879945.8 7592841.6 6020716.4 8227063.6 8727766.8 8224216.1 7620132.5 12679022.7 14980408 6952140.2 5988838.3 7238803.2 6618577.8 11038608.2 7186387 8483883.1 7875121.1 8937101.6 5912260.9 0 6403324.4 6089965 7279447.9 9353329.1 7159825.3 4449811 10280586.7 9195191.7 14048939.2 13938384.2 15750615.3 8956274.8 14183870.9 3556870.5 7219083.7 5202524.2 5558846.2 4882931.1 6792353.4 5820539.2 5858849.4 9055201.3 9177376.2 9884962.8 5653556 8052735.6 7206405 13803431.2 6509105 7281942.7 10535225 7104983.8 7518544.2 7574156.9 8331713.2 12630481.4 4854837.6 6246023.8 9606704.1 10253162.7 10518939.6 12296210.1 15507027.2 10021196.7 6068423.4 7376945.1 5839564.3 6505501.5 9705544 9775870.2 10122163.3 8188300.6 7408071.9 6001808.9 8290592.1 7595394.2 11572010.7 8352385.5 10852222.7 9785389.8 9046954.5 8763991.4 8133099.7 7811130.4 9538801.7 5536367 11499683.8 7123786.6 7534163.6 9317444.4 10651659.6 5356093.3 12662827.8 10358148.7 12716036.6 12826481.3 13723470.1 8563224.7 14784699.4 6904747.1 8911769.8 12657365 7935967.7 10794293.3 10485723 11049283.5 8740087.6 8584337.7 8781847.8 10237715 4275506.7 7970431.1 6604316.2 8178657.1 6084275.9 4218447.5 9721862.5 6854954.6 5387272.7 6862736.9 6579160.2 8478967.1 6598464.8 9937381 4431191.4 6384473.5 6294250.2 6744807.5 8746082.5 160.0798_81.5 C01109;C16432 4-Methylene-L-glutamine;5-Hydroxyectoine M_[+2];M_[+2] Multiple NA;NA 160.0798 81.5 2;2 160.0962_49.1 5036759.7 3490861.6 6965341.9 3506042.8 3743142.3 3941236.3 3754568.7 5625707.4 5353287.1 1463265.9 4677350.2 5355008.5 4175861.3 3761697.8 4148136.4 4069708.3 6483845.7 5390137.7 7623189.5 5212744.9 3479979.6 3529249.9 3070858.5 4221432.8 9263509.8 5338432.4 6192695.9 3030205 5418372.4 3818415 11465652.3 8027767.7 2561177.4 2361045.9 6925112.4 3148339.8 4749419.7 12480287.9 4748219.4 5009354.7 4760470.8 4089311.6 4792446 5133190.8 4924344.4 5643110.8 5133419.9 4444845.4 3254578.4 2631997.6 3749611.3 2691354.7 3230650 7736458.4 3399994.8 4209304.1 4626034.7 8638081.1 8348945.9 2643058 6546748.6 7593729.9 4078927.5 3392278.7 6337478.2 6683111.3 6182564.3 5008151.6 11741595.7 7004835 6056161.1 6543390.7 1734300.6 5516593.1 7650448.3 5461284.9 3563243.7 5149420.3 2526588.6 5712899.8 2917189.6 4610158.6 7350513 1838368.4 4793001.7 6215429.1 3546250.3 7227496 5481524.5 4261597.2 4042210.4 2650116.2 3193216.1 2763227.4 2997958.4 5811285 3402713.3 2522257.5 3997817.1 5580276.2 2369594.2 4135478.5 6996078.1 4372921.9 2451039.9 3546622.4 5812163.4 9714036.4 4351716.3 5433984.7 7158092.7 10535661.8 7710965.8 10740532 8880914.3 4773852.4 5453157.9 3465545.1 3597060.1 2647411.6 5288873.9 4019079.9 4418969.2 2815575.5 4864051.7 3639979.4 3437056.4 3279338.7 4631090.1 5219210.1 7771725.2 4909444.2 5087025 5529897 5331790.8 4114873.6 5667489.7 3913457.1 3906049.9 4085603.3 4822720.6 4191438.9 5384855.2 3521369.6 3185893.1 4103535.3 6881154 3018200.9 2371383.5 2005943.8 5279242.4 2836726.4 7330837.1 1910852.2 4047470.8 9765122.6 2561076.8 6478742.9 4344163 8218274.7 6860174.1 5016694.9 3674330.2 3045925.3 8274664 4148231.3 5799539.5 3372103 2575087.4 4548680.8 2398459.1 7750943 3607486.8 8586413.7 2539092.6 3593135.9 4956318 5785214 5230926.5 4904829 8267708.7 4937821.9 3715574.6 3504312.1 4008958.8 6187718.8 7290756 7083077 3480861 10118373.6 4297877.7 4719262.4 5197205.6 4336321.7 7922470.3 4476239.3 6693865.2 4329721.5 2304667.2 3074632.6 3409668.5 2752630.8 2795948.2 2197481 5101299.3 3468006.4 6462381.3 5221567.8 5554405.7 5759154.4 6510769.8 8714193.5 7154811.7 6989330.2 10113491.6 4908024.1 6074839.5 3821029.8 2988162.1 7407156.7 2573861.6 4642543.9 5285661.4 3973878.9 4710919.5 4519251.8 6360784.3 4142114.5 5594940.6 6757612.7 6613709 12226411.9 2362989 5710371.5 4028649 5700158.2 7177798.6 3408090.9 5207472.7 2409716.5 4747779.4 5544945.6 2562034.8 4625954.8 3544104.5 2660662.7 4381543.1 160.0962_49.1 C03087;C08269;C10151;C10850 5-Acetamidopentanoate;(-)-Betonicine;Betonicine;3-Hydroxystachydrine;Calystegin A3;Calystegine A3 M+H;M+H;M+H;M+H Multiple InChIKey=TZZSWAXSIGWXOS-UHFFFAOYSA-N;InChIKey=MUNWAHDYFVYIKH-RITPCOANSA-N;NA;NA 160.0962 49.1 3;3;3;3 160.0969_205 1264660.5 1066638.2 985681.2 967537.4 477546.5 1199021.3 515679 363216.8 1349783.1 1220087.4 1253829 466519.3 1257893.6 831828.9 537258.7 1308690.3 748393.9 916253.3 1212137.5 1054668.1 462585 941423.5 973738.9 821957.1 932686 630170.2 1005901.7 995273.8 1104812.9 1025078.9 793829.7 1199330.2 1228686.9 1213937.5 362888.2 738028.9 842931.6 940060 480697.8 839558.8 1322358.2 637057.8 1555407.3 985902.7 1088522.2 283323.6 807282.9 1018619.7 1548953.1 1592951.8 1055668.1 891591.5 436603.8 935543.9 732950.4 799738 735919.2 713577.1 946476.8 969822.1 964124.6 858430.1 756026.3 1162664.8 634421.3 633652.6 1495658.3 1190919.4 1594224.6 881465.4 887663.1 665522 872438 854817.4 587643.7 1487789.4 1253628.7 1014913.7 1283615.5 625241.7 806856.9 500576.4 761080.8 844398.6 569938.6 673373.7 743227.8 1170302.7 1024248.6 1159453.6 995086.8 558386.3 803019.1 1224498.7 2200931.2 1086053.8 1114107.6 1125630.7 712588.9 1473046 1305264.7 1043554.4 973295.5 728385.2 1350211.9 744804.5 913517.6 1238967.5 726707.8 733981.1 1093879 635510.6 1304476.5 593701.7 650871.4 675076.8 556589.3 771960.1 976755 1079757.5 727914 651201.6 998807 1048344.4 1190837.5 837472.5 548674.8 608362.9 851196.3 1562147.1 1104196.5 736558.8 628663.8 1284615.7 1715534.8 744899.2 690003.2 1437203.7 1254239.4 674840.9 619693.6 1247018.1 949937.9 624151 532755.3 642726.8 1219272.5 939434.2 1814489.4 1057760.5 1259178.4 767225.7 1145422.5 2179529.7 875585.8 1053234.1 347545.4 729337.3 942395.3 710501.4 821611.4 670446.3 1250718.8 1048036.4 1058193.4 993752.6 606146.7 934635.4 976547.5 533647 443531.2 1241409.9 757769.1 859684.6 1626243.5 977336.4 1259616.9 1468571.8 879295.9 1176571.4 848017.7 562351.1 1036052.8 939893.1 500226.1 980448 701544.9 797628.5 1046238 902189.5 1366695.7 830916 621825 1349068.6 1240916.8 860254.6 1350544.8 768574 1031464.8 956572.4 1356348.6 1193632.2 935554.5 1919355.3 958476.8 1833267.7 1417361.1 795073.9 549231.9 786639.8 921078.4 1009033.4 766001.1 813057.2 902746.3 441640.8 1361036.5 1009250.5 715966.7 623452.6 568292.6 1251081.2 1095445.5 961627.8 1162016.5 943368.1 1230910.4 1219646.3 1191018.3 857404.4 1166746.5 796565 324028.6 761362.2 1236923.3 1149705.5 750990.3 779456.9 1035643.4 615260.4 858520.5 1117270.5 738574.3 618311.1 730643.3 1462919.1 1012851 160.0969_205 C03087;C08269;C10151;C10850 5-Acetamidopentanoate;(-)-Betonicine;Betonicine;3-Hydroxystachydrine;Calystegin A3;Calystegine A3 M+H;M+H;M+H;M+H Multiple InChIKey=TZZSWAXSIGWXOS-UHFFFAOYSA-N;InChIKey=MUNWAHDYFVYIKH-RITPCOANSA-N;NA;NA 160.0969 205 3;3;3;3 160.1081_34.1 0 0 0 0 0 0 0 0 0 0 9747276.7 0 2171959.2 0 0 0 0 0 0 0 0 0 0 2153121.4 0 0 0 0 0 10904346.1 0 0 6228073.7 0 0 4929402.9 3234234.1 2149708.5 0 3702694.3 0 0 0 0 0 2776662.9 0 1730422.8 0 0 0 0 0 0 0 3209050.8 0 0 0 1675083.1 0 2569874.5 0 4033729.5 0 0 2528078.4 0 0 1158662.4 8665713.3 0 0 0 0 0 0 0 0 0 3995830.6 0 0 0 0 398444.5 0 0 0 0 0 4322199.3 0 0 3942892.9 0 0 0 0 0 0 0 0 0 0 0 4363268.8 677149.1 2306248.1 0 1807693.5 1198665.2 5759777.7 0 8864357.4 0 2150857.9 11215441 3790178.3 2405528.6 6742387.8 8479860.7 2011024 0 0 0 766323.8 3097023.5 3685034.8 0 0 4778068.7 2732932.7 0 2143400.4 8256846.1 0 0 0 0 0 0 0 0 0 3252842.9 0 0 0 0 0 0 0 5113808.1 0 0 0 0 0 0 5811426.1 0 3884936.2 0 5626451.1 0 0 3989330.6 3643328.9 0 0 3165942.3 0 0 0 4388395.8 510021.9 0 0 0 0 0 0 0 0 1769171.8 13452659.4 1377932.4 3330951.1 3772471.8 0 0 898467.5 2496337.1 3503862.7 0 0 0 0 0 0 0 0 3896271.1 0 0 0 0 0 5682828.6 2370260 5090729.1 0 3036151.2 1733077.5 0 2507228.6 0 0 0 0 0 0 0 2584197 1724569 13978102.1 5761027.6 1788760 724241.9 0 0 0 3514173.2 0 0 7387783.3 5111406.8 5185707 0 0 3761426.7 0 0 0 0 0 160.1081_34.1 C13688 delta-Guanidinovaleric acid M+H Unique NA 160.1081 34.1 3 160.1333_44.1 89937723.1 83257437.2 60189495.1 63072293 50056576.2 89090871.1 59884055.8 158793595 133461148.1 99942538.7 79211696.9 126033403.2 51406022.2 63168399.8 74926348.4 53802089.6 63139288.4 75179767.6 158767203.2 57115508 41375088.9 64217178.9 55194656.4 74573479.4 80284916.8 60919975.9 59433437.2 82456369 88459889.5 69235483.7 66872087.8 141543939.1 40599239.9 40122175.2 66049308.5 37834120.9 63456682.8 52368353.3 64005823.2 73191834.8 58749317.6 110102519.9 57062209.1 79196898.2 80888871.2 95922291.3 63497846.5 49146937 50568792.6 63826393.9 77768622.4 73753215.1 75022396.6 75725664.7 138837382.1 40264590.5 78360578.6 73635194.1 91775307.7 67807300.1 189522435.2 91407482 60505940.2 111774790.4 148126481.8 61185750.5 54027536.2 49521275 84235059.9 98496646.3 77648865.7 112001867.7 109812794.4 66313127.7 60968457.4 72614009.7 113049846.3 64427316.8 61218501.1 83020530.1 55138206.7 89218551.9 130553850.7 92406380.4 68411742.3 52732621.4 62532231.7 74559231 61713432 50881616.9 55271902.1 60448630.7 53183263.5 51180851.9 87016934 52460673.5 57111144.9 50873710.1 52342589.3 64835004.2 64978603 50886142.1 43638331.4 78837324.4 51169615.6 76951320.9 58172741.5 93203302.7 46631191.3 62341067.4 57745876.8 68441062.9 66804569.4 88619707.6 44596159.8 151522483.1 76800738.1 99974726.8 60686466.7 88493815.2 67458230.6 96292250.7 57194726 59274602.6 60710024.9 71433288.6 72630827.5 56982102.1 49676828.2 48888322.1 58217213.1 94930589.1 83213282.7 70980204.5 56746949.7 133375330.3 38967101.8 60248149.3 121569906.3 47237931.9 133071071.9 160097509 64691342.3 67011226.4 58898870.4 119282141.2 69277290.5 76850036.9 105077391.8 64643877.8 64209002.1 37894798.8 86090363.5 47762406.3 70160586.8 51214948.9 52608482.1 103727953 64548630.1 119312933.4 73597696.6 57683960.1 65765216.4 46495362.6 66173549.8 96960702.9 54029688.5 56567729.9 89713168.7 51361245.8 44673023.2 120271439.4 112424390.4 79311588.2 48775527.2 107610599.9 80408941.1 170098259.2 67718410 101098501.1 167021302.8 50841223.1 81663873.6 113509950.9 63942738 62117255.8 67149472.8 108744989.9 53745449.1 61883008.5 59768620.3 59334213.8 89334998.4 79759498.6 60829150.2 88824892.8 55394157.4 37259779.7 77834926.9 78805190.2 49591196.2 50368695 59179709.7 112043294.4 63077059.8 77393883.7 44595435.5 73727282.9 61205762.4 132248927 51324594 53869034.3 174939071.7 101942281.2 75458587.3 48099293.1 66417139.3 91248283.9 57402483.9 69315999.5 67552162.8 66694973.1 76636620.8 54427722.4 115477619.6 110497567.9 71455559.5 79505848.7 46124219.7 65641242.8 76485186.9 61437873.6 55915457.3 47519248.3 34915969.6 61066928.4 148262465.6 99824604.2 90279381.4 49484175.2 114964809.3 71377918.3 84983430.6 53376528.6 48612199 59381593.7 62042079.7 160.1333_44.1 C19355 2-Butoxyethanol M+ACN+H Unique InChIKey=POAOYUHQDCAZBD-UHFFFAOYSA-N 160.1333 44.1 4 160.1809_298.6 3202205.3 1593927.2 2931718.9 2950253.8 3073445.6 3041097.8 3231552.3 3603771.4 2765829 3019755 1902012.4 1898611.4 3644617.6 2379751.9 1955922.1 2530547.7 1722340.1 2364979.1 1694075.6 1528085.5 1981277.4 2108150.1 1999184.1 2904424.7 1600784.8 2234671.7 2837455.8 6070863.3 1874811.4 2052088.3 1750665.4 2262955.2 2932214.5 1809750.8 2329172.8 3355702.6 2296199.7 2446186.7 3588032.1 2752113.1 2758814.7 889477 1532143.6 1573980.1 1941611.2 1625120.3 3146316 1804137.9 1116490.9 2769198.1 1337641 2383275.7 2887241.4 2103657.3 2583786.9 1677073.7 1441862.7 1620450.6 1424441 1654123.7 1619105.2 1669372 1741728.3 1654746.4 1841363.2 1866614.7 1547125 2661994.3 2120406.4 2352873.3 1692537.8 3365171.2 2103227.9 2070498.5 1798497.6 2275732.1 2166783.3 1945616.5 2419038.1 2172251.7 2179072.6 2433782.6 2026294.6 1958218.9 1560393.2 1826664.5 1708996.3 1942583.5 2356380.2 3766719.2 1875389.1 2057081.8 5762704.2 2198420.9 2125378.1 2222747.1 3105654.3 3958779.2 3609922.6 3910248 3378381.9 3626394.3 3598869.3 2546923.5 2422137.8 1973687.3 1675318.2 2832344.8 1402404.3 1662251.1 1722106.8 1706638.2 2089785.5 2139496 4188845.5 2094664.7 3087574.2 2659457.6 2401604.7 1952476.7 1951157.4 3127227.5 1889267.1 4270192.5 2367103.5 2459816.8 675853.1 1223893.9 1612306.8 2690455.3 1965596.6 3046294.8 2021845.1 2619914.8 2431451.9 3225313.5 2589438.6 836633.5 1050852.5 1392424 1351626 2056189.8 3103835.2 2441804.5 2626815.2 1972879.1 2412496 2696215.9 2388946.1 2230951.9 1340752.8 2303700.7 2184386.4 2037028.9 1253186.3 901602.9 1332695 1962896.1 2787295.8 1934532.7 2113690.6 2114967.2 3074711.1 2352710.8 2128158.7 1725175.5 1931370.5 2311082.6 3198116.9 2223676.2 2507322.4 2368281.2 2104743.8 2318475.1 3495209.5 3655370.7 5374007.1 3055240.2 3582201.6 2493194 3881521.8 4683710.5 2594863.5 2788650.3 3626338.3 2740870.3 2783490.9 2575055 2882180.1 2501268.2 3345412.7 3348817.6 2907379.3 4011004.6 2798178.1 2585377.3 3208440.4 2792675.2 4437571 3592447.9 4344518.6 3718363.3 3358216.8 1883825.2 2769156.6 2997455.7 3448264.6 2699405.3 2639172.1 3360472.1 2891425.4 2614940.7 1961170.5 2675462.4 2801442.2 2151275.8 2682970.2 2790687.7 2653471.8 2553034.9 2517168.2 2971537.4 3099381.9 3352185.9 3170502.9 2984044.5 3800474.7 2889683.7 3261717.5 2993446 2910467.7 5518385.4 3253092.6 3194971.2 691833.8 1205023.5 1783762.5 1992309.8 2864725.9 2074818.2 2374583 1863405.7 2836965.4 4007908.9 3852847.1 4260357.1 2728719.5 160.1809_298.6 C06366;C16565 sym-Homospermidine;Homospermidine;Aminopropylcadaverine M+H;M+H Multiple InChIKey=UODZHRGDSPLRMD-UHFFFAOYSA-N;InChIKey=QZBYOYPROVGOGE-UHFFFAOYSA-N 160.1809 298.6 3;3 160.1809_79.4 14421518 22980033.9 21300730.6 23852043 24215455.1 27616134.9 32992285.4 24027311 26758646.3 25518246.5 31366263.5 23310853.3 21987027.1 21632672.3 24840713.7 19940593.7 19150192.9 24384514.4 25067385 19551483 18355768.9 20840051.3 19083604.2 25533429 20439028.2 21631332.6 19010650.4 20828756.4 19326823.2 24417850.9 17264715.5 20356938.8 21600397.1 17034784.3 34490724 18046861.6 19156505.6 18538784.3 18267522.9 14334416.7 15551943.8 13951957.5 16211374.7 12302287 13761236.5 21349883.2 13776264.1 11485180.7 18502301.2 13483012.8 15502455.8 33606612.3 34221629.8 33271815 22140687.1 24968102.9 17910779.6 19217176.1 25350716.4 21255700.3 21944463.8 28907573.7 22378004.2 17591767.8 21583713 26063219 18057176.4 17831893.1 22042425.6 22256297.6 21152429.9 16784636.2 14011517.4 16609704.5 19613800.5 24677065.2 19872999.2 19718228.3 16951118.4 18676519.5 18506469 20759161 29970631.7 13597552.4 15586275 12853804.8 14977517.1 16742065.8 18804363.5 17631760.1 22465159.6 18168532.4 14971851.5 17221734.9 15276208.8 16152541.2 16537305.8 17389736.2 17468128.6 21112214.2 23581124.6 21970257.9 22297056.2 21203989.5 18967682.4 17960413.6 21383969.1 17614483.2 20790703 20374926 20171426.7 18029870.9 18462879.5 18407789.8 21409309.4 15752527.2 19052490.5 18144398.2 18787776 17282981.1 19303328.7 22019320.8 18851458.4 20274781.5 20056092.3 18634617.3 45233064.2 15954686.6 15465450.3 15950585.2 17351403.2 17612857.8 21646610.3 19759615.7 18286301.2 19628385.5 18723149.4 37224400.1 15887474.3 16274603.5 16599863.7 16103119 17306786.5 16782281.2 21818610 25970020 29305931.7 25026321.4 22822827 18825222.8 12294386.1 9598560.9 14993707.2 15858713.8 33232634.6 20358735.1 17482002.3 16839409.6 16645766.4 24093638.1 21657282 17973374.1 22188014.7 19397520.6 27499214.1 33813451.1 15638308.5 16026801.7 17483591.4 18992781.1 17701452 21551452.9 19690889.8 30689331.6 12838099.2 18415962.4 21967930.4 20671508.5 18089670 20468342.2 22719940.4 17651581.3 16940386.5 18651602.7 17919777.5 18753101.4 21638893 18296751.8 19740212.8 18856243.7 16290169.2 17275044.1 16315892 17914258.1 20382506.8 18867322.5 35963670.9 22073010.8 14874529.8 20052644.2 21330911.5 23567622.2 23006634.3 28054706.6 20783914.9 21140251.8 23268062.2 20266544 17313162.6 16345407.6 15818559.6 19607270 19941712.9 17108864 16708047.4 18618757 15599634.6 19511373.3 14791227.4 17153878.2 19263414.9 17989012 21572233.8 21081356.5 20734231.9 17242221.6 22426137.6 18607664 17145204.3 19486108.3 18657650.4 16430908.8 18158308.5 18469123.5 47875236.2 13137876.9 13792779.2 19093751.8 22806678.7 20588816 19181731.6 20865331.1 15928301 16316368.1 18849020.7 18271225.7 19913493 160.1809_79.4 C06366;C16565 sym-Homospermidine;Homospermidine;Aminopropylcadaverine M+H;M+H Multiple InChIKey=UODZHRGDSPLRMD-UHFFFAOYSA-N;InChIKey=QZBYOYPROVGOGE-UHFFFAOYSA-N 160.1809 79.4 3;3 160.506_201.8 0 0 0 0 2476156.5 644509.5 2393678.3 793218.7 2292853.3 1740031.5 0 2162026.6 1062454.2 1907949.8 1825871 1512376.5 2706542.2 1707660.7 0 2670562.9 1902321.3 2575006.8 1564907.5 0 2718531.6 0 0 1080801.7 4471727.1 0 2818087.2 902048.9 0 1101626.5 2554671.5 0 0 2288882.5 1197474.5 959909.4 1191400.5 2154598.1 1250865.6 2835129 2491484.1 3038909.2 3064675.5 1460913.2 0 0 0 1039723.8 845237.7 1159823.2 1506595.5 2137069.9 1789154.6 1747222.9 1921299 2403256.1 2101806 0 4417492.6 1665987.5 2703752.9 2418005.6 2279202.2 1839171.6 3089829.3 4161222.6 0 1646891.1 1961408 2020536.2 825942.1 868250.2 1654911.1 3283517.1 2358380.1 3498085.1 0 4623742.3 4208641.1 1115571.7 1890057.1 2331087.1 2006129.3 2471293.9 2614117.3 1450241.2 2085107.4 0 1502606.3 1802853.2 1075503.1 2387758.9 1585816.8 326405.2 0 641709 884172.6 0 529456.5 3985918.1 4461803.7 3696615.4 2650961.2 3277662.8 1076898.8 4024585.2 2273252 1580055.5 2044060.3 2046702.6 0 2800980.1 0 0 2745756.9 1880745 1102762.3 0 1823664.1 390709.8 2635292.7 1292319.4 2892127.8 2323688.8 0 2425902.8 1357974.9 0 2453779.2 825042.3 1105330.9 0 1865086.4 0 1687108 1343310.7 1565726.1 1826350.1 1956647.4 1831100.6 1635280.2 1212358 1218330.6 1106653.8 2149363.4 0 0 0 1027500.3 0 1340653.6 823430.5 579761.7 1005984 638449.5 1936771.7 1611976.3 1031276.2 0 728440.8 0 2466921.8 1025631.6 1583968.6 0 1349865.8 1732422.7 2093505.3 1946362.8 1575575.8 0 0 0 4467885.8 2323083.8 3235674.3 0 2251650.1 1685093.7 3032040.2 2897032.4 2682443.5 2616542.9 2049690.2 4008171.4 2579864.2 1826343.6 3802620.9 2472620.5 3238801 3016529.2 2765896.3 0 0 705826.9 355522.9 0 0 3164597 1867067.6 3589637 3586330.2 3387077.5 1592447.1 2768473.8 0 2584772.4 2156140.2 2234563 3739901.6 3417727.6 4449150 2372677.6 2599153.4 1777204.1 2680431.2 3365335.1 3154220.4 589214.9 477894.2 2973492.6 2028870.6 0 2376495.4 1945535.4 1865762 2249298.9 2170076.6 1445115.4 1590231.5 0 1538546.2 1184697.2 2064218.6 0 822503.4 1650303.7 822530.4 1641181.4 0 0 0 582693.9 160.506_201.8 C18340 Magnesium L-ascorbic acid-2-phosphate;VC-PMG;AP M+ACN+2H Unique NA 160.506 201.8 4 160.5464_99.9 0 2568915.9 1051487.9 1203370 0 0 0 2149908.2 0 1130324.7 3108110.4 0 0 0 0 1651672.8 0 0 0 0 0 0 774534.2 1090449.5 950277.8 1317015.3 1223400.1 3317843.5 0 746275.5 0 986881.2 3307799.9 1035076.9 1064943.2 1253003.7 4263308.1 0 2481448.8 0 0 0 0 0 0 0 0 0 675643.9 544655.8 2214695.8 4841246.2 2596344.1 2808550.8 0 181669.1 0 0 0 453568.1 0 363372.8 1410933.7 0 2667495.9 974669.8 0 656349.6 1955368.3 0 0 0 0 0 2244869.2 2272988.1 885431.1 2410553 2691175.6 2206179.4 0 2816758.6 328990 0 0 0 0 0 628187.9 0 1796692.9 0 0 0 0 0 0 675493.1 837009.8 3583977.8 2692407.4 1254940.5 1092452.1 602616.7 885159.8 698630 5615645.8 1314954.2 0 3370363 1148921.1 0 0 0 2152242 0 0 1153079.2 0 0 0 723879.4 0 842867.1 0 0 3586245.9 0 751664.7 0 0 0 0 3873960.3 0 1217756.7 2204445.7 0 0 0 0 0 0 1527094.7 1954806.7 0 2032921.8 2134183.4 4049921.8 1510485.2 2345499.4 0 0 1713696.6 0 0 0 842519.6 1269477.3 0 0 0 0 0 2137365.9 0 0 0 0 0 0 0 0 2102902.1 0 898936.5 0 430050.8 0 0 1209170.1 0 0 0 0 0 0 0 5574914.5 0 1051023.5 0 0 3294423 0 0 971498.1 682300.1 1823174.3 1979592.8 1019773.1 749923.4 0 0 0 2644229.9 3276947.2 0 2991359.5 0 0 2002760 0 1165745.2 3700328.5 1579361.2 5098268.8 0 0 0 0 0 997488.9 1422078.5 0 0 0 0 0 0 0 0 0 0 0 0 0 2297921.8 0 0 0 0 0 578684 602284.9 577533.1 0 160.5464_99.9 C07323 Olsalazine M+H+NH4 Unique InChIKey=QQBDLJCYGRGAKP-FOCLMDBBSA-N 160.5464 99.9 4 160.8413_50.5 5374443.8 5903678.2 2659427.6 2732071.6 6794252 4295778 4119324.5 6696025.4 6009266.4 8941598.7 5063984.3 5887007.1 6945274.3 5263179.8 6645888.1 4959459.6 6700322.5 7788523.6 4708875.7 7067554.9 6356826.3 7771205.3 4110061.9 6897014.6 5837426.9 3292544.4 3297970 3488520 9037256 6138660.3 8361197.8 7034533.6 7231511.8 7032934.2 5797433.7 6136544.5 7313154.8 5845807.9 7024176.8 8470893 6521717.9 7287642.1 8164480.4 6729010.2 7521293.9 4828853.8 4961287 8026684.7 3645023.8 3680099.7 4581847.8 4323939.9 3811909.1 4095211.8 5577264.9 6048628.9 5769032.4 6147486 6316585.7 5155888.6 6623181.5 6275935.7 5819330.2 5410569.2 6588052.1 5418105.9 6291501.3 4750133.5 7177300.5 7897442.5 5908451.3 12666319.4 4873594.3 5658086.6 3994582.3 3898840.5 12441411.1 5087669 5564953.3 6494859.3 5303959.3 6743970.2 8164051.9 5936537.4 5599473.9 5984652.2 6057046.3 7220500.3 5269228.9 6978648.8 7385186.3 5341086.4 6855241.5 6458208.3 6168133.5 6053149.3 7896946.4 4201283.8 4134670.5 4482606.9 3476665 2975683.1 2785516 6595116.9 4118152.1 4483635.7 7283800.2 6819751.5 5608925.1 7767732.6 7743957.3 6925653.3 7348640.6 6400624.8 7279077.5 4765940.4 7253550.4 7373169.2 7197331 5714825 9104119.4 8759018.7 5649026 3726484.4 5567492.1 8363213.6 7404341.1 6262910.4 5980564.8 7647249.6 5198720.2 6949849.9 6761506.7 8142812.1 5277231.8 6488874.3 6892627.7 0 5393380.9 6501982.2 5142724.4 4929513.8 9172724.1 5714147.4 4239251.3 8958772.5 3852023.1 4420476.3 4679878.4 4475770 3806521.3 2931383 4838609.1 6434460.2 7106880.3 4504652.6 6131711 7189498 6375209.9 6924687.4 6572763.6 4542209 5492656.3 7357579.3 7762230.8 6595000 4908173.5 7865265.8 8051929.9 6188085.6 6312677.5 4793543 6048019.1 4307359.6 3555564.6 5523417.5 4182771.2 7213486.8 9083643.2 5650954.7 9122500.2 6007636.9 6862877.7 5492514 8947103.8 6257566 9410835.5 4994728.5 9727809.8 4754228.6 5300045.9 6830672.2 4539369.1 8544873.7 8817820.5 5004716.6 4909870.8 4956469.5 4471817.9 4994840.3 3985170.5 4008797 6633296 6719115.2 5703066.2 6954745.4 7311333.2 7168619.7 5022396.5 5683334.3 5934958.2 6660794.9 6779545 6977094 4175830.7 6519908.6 5116817.6 4936849.4 7098566.5 5005431.3 6102400.4 6727525.5 4550127.6 4255018.8 6266295.1 5607537.3 5840962.4 5900306.7 6360057.5 12471624.7 4621123.9 11631075.5 6320095.9 6321489.3 0 6093022.2 9264937 5183231.4 6972868.9 6869136.1 5795570.3 6243883.4 7088851.6 4067619.3 3958006 4548646.5 7215038.7 160.8413_50.5 - - - - - 160.8413 50.5 4 160.9684_65.8 8344344 5898917.1 6330376.4 6186779.5 6463022.9 5741360.4 6157587 5760865.2 6068581 6915133.3 6604983.5 6107044.1 6514692.3 6865119 7142473.9 6611572.6 6781039.9 6550169.1 6867318.4 8052690.4 6384836.6 6074123 6321093 5652549.4 6523026.6 6313196.7 6387262.4 6639009.3 6418209.5 5860818.6 5789894.1 5666551.1 6653642.6 6320899.5 7177297.9 6314021.4 5616245.2 6330297 7340479.3 6460795.5 6619387.3 6649036.5 6567066.9 6241490.9 6058809.1 7378108.4 6263293.9 5994201.1 5175047.7 6530801.7 6285804.1 6366780.1 6705033.8 7177754.4 6764720.5 6319320.2 6591183.9 6591598.8 5823629.3 7603378.7 6095751.7 6592787.1 6535164 7353990.2 6727231.8 7529221.8 6761118.4 6213622.1 6277974.7 7446764.7 6613283 6046449.6 5813445.4 6708406.2 6720413.2 7203228.3 6474590.1 6519626 6760815.8 6776124.1 6642760.1 6568556.4 7645263.2 5347964.1 6359861.8 6354104.2 6301142.3 6431907.2 6420600.1 5810933 6299099.9 6488931.6 5556976.4 6063609.2 6102354.1 6045505.1 6302186.1 5673592.9 5261194.5 5346920.7 5947988.1 6426871.1 5733391.2 6603390.1 6043252.1 6305831.5 6631281.9 6988279.9 5666393.3 6736838.1 6697109.4 6383220.5 7178239 6354560.1 6178354.7 6578437.1 6037129.4 6227601.8 6805449.4 6303296.4 6816566.3 6628441.9 6505665.3 6563975.4 6560138.2 6262698.7 5258638.4 6203152.2 6085929.8 6720714.5 6265360.1 6923020.3 7008695.5 6718893.9 6135471.7 7591297.6 6695639.2 3905315.7 6300583.5 6574141.3 6057781.1 7108061.1 6000940.3 6423349.4 6813288.3 7264974.8 7241098.7 7055028.8 6114014.7 5435951.6 6351440.9 5316123 6464752.2 6480723.6 5997801.1 6121091.9 5993540.6 6506259.6 5565118.2 6525984.3 6249419.4 7184553.7 6447402.2 6829535.6 6266662.3 7722095.3 6668685.1 6564941.6 6490289.8 6860927.2 6618012 7629918.6 6612953.3 6747992 5367319.6 6911953.8 6460697 7022792.1 6637204.5 6787902.6 6737886.6 7017535 6476520.5 7168191.3 7010853.6 6239654.5 5970803.3 6903647.8 6890794.8 6663597 6391449.6 6631915 6028500.6 5983920 6027452.1 6258414.6 6776172.9 4519061.4 5791379.6 6094610.1 6222640.7 6338808.9 7177682.1 6211232.6 6277663.8 6723481.5 7125594.9 7038046.9 7060391.2 6716200.8 6698170.8 6773939.3 6654638.4 6969232.7 6522275.8 6995505.1 6861734.6 6957530.9 6273912.9 6494226.5 6190054.7 6305494.3 6300616.6 6349860.4 6836150.2 6214644.2 6794313.3 7230956.9 6355308.5 6674821.1 7211425.9 6797843.7 6609814.4 6152217.8 3610624.5 6131298.6 6311026.2 6969942.6 6320686.3 6578723.9 6405233.3 6358872.2 6053404.5 5975898.2 5486361.2 5446073.6 6168607.6 160.9684_65.8 - - - - - 160.9684 65.8 4 160.977_116.9 4247727.4 9648384.1 6590024.8 8806499.6 10743445.5 8658365.4 10927876.9 5612426.2 9873183.5 10519525.7 8437396 8060835.1 8403585.2 8668237.6 7477516.7 4906484.8 12087815.6 5140639.1 8257883.7 8390043.5 8098096.9 10634503.1 6425424 10181622.5 5710098.3 8702039.3 8937760.1 8624252.9 10553536.9 15196843.8 8819308.8 15551798.8 9937378.2 9808706.2 14215026.4 8513819.4 9048084.8 8780816.6 7565265 7593286.4 7399586.7 11654094.6 10466348.1 9067502.5 6140638.1 8206416.8 7473227.5 9113259.7 8550499.8 7706042.5 8797642.3 15328765.9 11295105.6 14553089.2 7238843.4 12813588.8 7636227.5 7250907.3 12484714.2 8517195.6 10494263 8186024.2 10609983.6 8300723.5 10636936.4 8853828.5 8333344.6 8212552.2 4798075.9 7354284.1 8970149.2 8050352.1 7710021.9 7826263.9 5435572.3 11576220.1 8127547.9 7300255.6 7442548.4 7564684.3 8158626.7 8220720.6 10751177.2 8710253.8 5147942.8 8111921 8427519.9 8849936.2 7852723.4 7751028.1 11520018.4 8677499.6 6734162.4 14381836.5 8254134.9 7131879.2 7615206.9 6300147.9 10209691.7 10356715.6 10887273 9263730.3 12597199.6 11269967.6 10372167.5 6720614.6 8870156.8 6540676 13775275.7 4778499.2 9384009.5 8305496 6652198 8291491.4 11399032 5137140.5 8008079.9 9294164.9 8601127 10156559.3 11925967.5 7873717.2 8738812 9963539.3 5593251.8 9310129.3 12082189.1 8190244.3 8155302.4 7462739.1 6630757.9 8827129.5 9627886.4 7201743.9 9236475.4 5285397.5 5774243.2 0 6511634.3 8517516.3 8732371.9 7523930.7 7954380.9 8303691.9 9529975.7 10717253.1 10731644.1 10812416.7 16059955.1 13297465.8 17259288 3626685.5 11719310 9053397.2 6049731 11574940.6 6817381.4 9043262.6 9235272.2 6940467.2 7814221.5 9298852 12031882 6165812.3 11589880.6 11903691.2 6123207.3 8641745.6 7649691 11274478.9 8328411.9 6287693.7 8348560.5 13114452.5 7585938.1 8860077.4 8779146.5 7387772.7 7689099.2 9721801.4 8093012.5 6950189.6 8236392.3 8833908.9 7480066.8 7937510.1 8003745.6 7866257.1 7227162.8 10745209 7815028.6 7631925.5 7726899.7 8289999.7 6807607.4 10251656 9760129.4 10992362.4 6815221.4 9105773.6 9383167.4 5150509.6 8203702.5 18119706.5 8098359.7 7083880.6 8979603.2 7433885.8 6680707.5 7108308.8 6476249.5 10617203.9 12122174.2 7900674.8 7837595.3 5766345.2 8181684.6 8268879.1 8499942.1 7407346.6 9656509.8 10929552.2 8059757.1 9370213.7 8694696.1 7780238.5 13400647.6 9465606.7 5807515 8822085.3 6366694.9 8697309.5 8332428.4 9033130.5 0 8856546.2 8666155.7 8311523 7058882.7 11192994.1 9632193.9 14559538.9 7945343.7 7037115.4 9581387.3 6775728.4 8708000 160.977_116.9 - - - - - 160.977 116.9 4 160.9837_288.6 1707718.1 1719107.5 898228.6 1047372.4 1574938.1 1980045.3 1119177.2 1967039.3 2035455.5 2036607.7 2938536.7 1835951.6 2236523.2 1740353.1 1398623.8 1417507.7 1792797.3 1620488.5 2374947.8 2199438.2 1777094.6 2485581.4 1938470 2117689.3 1976419.3 1422160.8 0 1514509.3 2352656.7 1742607.3 1852321.6 1800180.8 2300605.6 2006072.3 3089486.5 2108171.4 2408103.8 933792.2 1254863.9 1891903.2 1762532.4 1441972.5 2037305 2123995.2 2048574.2 2100027.3 2017166.3 1397746.9 1280809.1 1701373.8 206582.4 0 0 0 1569118.5 1767792.6 1541939.9 1365485.3 1950499.5 2607921.9 1855882.4 1457152 2326903.1 1605527 2529650.5 2615065.3 1507114 2756855 1800818.2 817998 1695854.5 1759830.8 1394531.8 2802829.6 0 0 1697360.4 1479456.5 1900417.6 1279329.2 2052572.4 1667036.2 1756118.2 2187634.4 2064911.4 2298565.5 2034232.5 1655739.4 1045175.5 1291614.2 1346133.4 2185072.9 2025635.2 911215.8 2135773.1 2297359.1 3180798.9 1317712.9 0 0 0 0 0 1746066.9 1996020.9 2763263.6 3110462.9 1144248.2 2086714.8 1428314.6 1664803 2032963.2 2508825.5 1600070.6 2480832.1 2349502.8 1014346.1 1194034.5 1379333.3 1586106.3 1936701.5 1823544 2865846.1 0 2242161.6 851466.8 1307472.1 1799057.6 1744030.5 1779793.6 1668792 2124570.3 1232780 1467415.6 1944916.2 1214536 1228465.7 1453257.5 2377509.7 1993238.1 2336327.9 1798874.7 1997132.7 1838191 1627863.3 1661348.8 2038868.9 0 0 839127 653533.9 1761062.6 2523787 2398499.9 1810746 1887941.2 2175031.7 1565524.1 2891523 2418287.4 1927113.4 1616601.9 1529177.6 1702550.6 819504.6 2598530.1 1504718.2 1635868.9 1905471.2 1680131.3 1712313.9 1355996.5 2533142.3 1314959.9 1393473.1 1918549.2 1418639.2 2397096.7 1202025.1 1991424.9 2270739.5 2240390.4 2142681 1380233.4 1433331.9 1907874.2 2238351.7 2396160.5 1670838.4 2201583.8 1521539.8 1673092.6 1403840.1 2440242 1382264.1 1952265.9 681419.6 1584639.4 0 0 0 0 1955854.3 1469072.7 1730222.4 1353600.3 1834218.7 1871940.1 2027865.4 1734137.4 906139 2054557.6 3522585.4 970109.1 2282602.4 2444441.8 1457502 1984381.4 1786283.6 2016391.6 1300153.6 1260301.8 0 0 2042095.6 942810.9 1937974.7 1673090.7 1231227.9 2117127.7 2247784 1621559.1 1684149.5 2073653.1 1869970.8 2009823.4 2006052.5 2271219.4 2431266.6 1771772.3 1616586.9 1244522 2490180 1996810.9 1230487.5 694394.5 1887262.1 160.9837_288.6 C00122;C01384;C02150 Fumarate;Fumaric acid;trans-Butenedioic acid;Maleic acid;Maleate;cis-Butenedioic acid;Formylpyruvate M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=VZCYOOQTPOCHFL-OWOJBTEDSA-N;InChIKey=VZCYOOQTPOCHFL-UPHRSURJSA-N;NA 160.9837 288.6 4;4;4 160.9837_90.2 1279483.3 1533432.5 1346443.4 944760.5 1439181.8 1532825.3 2243098.8 1746480 1917873.5 1347451.6 1339629.3 1607376.8 1885340.5 1610629 1365379 1527711.1 1306558.2 1375892.8 1968671.5 2348505.9 1564801 1464029.1 1374954.6 1428230.5 1927437.2 717143.7 257222 732598.4 1107011.5 1011210 1920391.1 1112352.5 1239257.2 1286370.8 1862260.8 1291728.9 1291701.1 1426598.3 1033727.7 1155626.4 1538959.1 1278559.9 1214500.9 1546122.5 1216466.7 1152144.8 1831418.5 1651015.9 1287807.1 844104.7 359730.9 0 0 0 323083 704587.3 923783.3 1226534.7 992071.7 1371190.1 1574336 864284.6 1391816 1315821.5 996734.4 973883.4 1432714.2 1748946.4 1355769.7 989572.2 1380322.8 1664821 1609584.7 2265309.5 0 0 820989.2 1240663.9 1953620.4 1467560.8 2398561.1 1813968.6 1823734.5 1292117.4 1338105.3 1440003.9 1678849.4 1652793.9 1119775.6 1898266.8 1243374.9 1196971.6 1269295.5 1182038.1 1859957 1924512.8 2020734.3 1265098.7 0 0 0 0 0 1566332.6 2542864.5 1533836.9 2018926.3 1117226.3 1328796.5 1727222.6 1333598.8 1425645.4 1821960.2 1403849.1 1533164.9 1026816.3 1170905.7 1059881.2 1398167.6 1297922 1377171.7 1209501.5 1347863 1528023.7 902613.3 1020824.5 1200090.8 849913.7 1100023.1 1141543.4 1472035.5 1082516.9 954244.4 1334526.5 1233249 1076544.4 1039039.2 2895438 1363248.8 1415985.9 2076089.4 1052371 1478703.4 1397757.3 1006557.8 1269041.4 1030521.1 0 0 360855.2 610691 818089.3 1049888.6 1157016.3 1678261.9 1531441.7 1668124.7 1788606.7 1448803.4 1390967.9 1082547.2 2234672.8 1201267.5 1357967.2 1125342.1 1566682.4 1330479.4 1133745.8 1079361.1 1149407.4 1214852.6 1258841.5 1719006.6 778631.2 983070.8 1122678.9 1154459.9 1399765.1 1238001.1 1543085.7 1105214.5 1237753.6 1310027.6 1201610 1126373.8 1152031.1 1755059.2 2099297.2 1145266.7 1779302.6 1623617.5 1994760.6 1949722.4 2029894.8 1109448.6 1305972.5 484935.7 1251996.8 0 0 0 0 612929.8 718012.4 968975.4 882552.1 840899.4 929076.3 873089 1397062.1 1134899 1183608.4 1421492.6 1467590.8 1754934.4 902457.5 1525476.1 1010319.1 1352132.1 1113957.5 1373950.8 1331102.2 0 0 1881569 1006719.1 1323481.3 2290974.6 1633370.4 1527704.3 1088477.2 1567593.9 1746913.5 1804810.6 2295797.3 1125812.4 1057655.3 2129282.4 1642222.7 1011822 1049099.2 1473280.5 1367141.5 2166393.7 1491988 1503365.8 1584641.8 160.9837_90.2 C00122;C01384;C02150 Fumarate;Fumaric acid;trans-Butenedioic acid;Maleic acid;Maleate;cis-Butenedioic acid;Formylpyruvate M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=VZCYOOQTPOCHFL-OWOJBTEDSA-N;InChIKey=VZCYOOQTPOCHFL-UPHRSURJSA-N;NA 160.9837 90.2 4;4;4 161.0077_202 2254121.8 0 899254 0 3324385.3 0 2057563.1 1293844.1 1475728.8 1545242.6 0 993783.5 2335890.5 1264815.6 1492513.1 903611.1 1714544.2 1091220.7 0 2092093.8 1644245.3 0 1497921.3 0 2733087 0 0 0 2819693.3 0 2197399.1 1885593.4 0 1097104.1 2103940.5 0 0 1965998.4 1207596.5 1947787.6 1783599.8 0 0 3537116.5 4280746 3373709.5 5513929.8 3212592.3 0 0 5251761.1 5173387.7 5360446.9 5421019.3 2251914.4 1573590 1858199.9 1717085.8 2057856.3 2009548.3 2381394.8 0 3036782.9 2020616.7 3131952.3 2862803 1954828.1 1839816.3 3235480.5 2313953.4 155157.2 1411695.2 1936059 2629509.4 3938331.3 3940124.1 2068212.4 3784253.6 2188687.7 3266048.9 901517.2 5056251.7 5076023.3 1420589.3 2079206.2 2229229.2 2316743.9 2168737.2 1913104 1135632.9 1751106.2 269872.6 1565339.3 1776179 1263548.2 2367717.4 1626755.2 1671264.3 1735734.4 3740431.2 3845933.7 2024087.5 1897575.8 1822613.5 3808581.8 2765408.5 3409591.7 2375094.9 1882271.3 3379894 2751589.9 2632947.4 2404164.1 3137834.6 1202611.7 2508388.7 849536 753403.8 1757540.4 1851798.5 1603222.5 1000437.1 1691009.9 1629609.9 2183491 1629602.6 3665570.6 1991080.2 757486.8 1663441.7 1462225.5 0 2239489.4 1549530.6 1590274.3 0 1569953.2 0 1411228.5 2311864.2 1929617.5 1480794.7 2024097.9 1735602.5 1791303.9 1230845.4 3399902.9 3461484.6 8727202.7 2745379.3 5464954.3 0 0 0 1520866.9 0 0 1327747.2 753453.9 2618555.7 1086662 1612759.9 0 648557.4 0 2740495.8 1537923.1 1560371.8 0 2093956.6 1886687.7 2031072.6 2121729.7 4530929.8 0 834306.7 588070.4 3453548.5 2266641 4336032.4 554899.6 2388162.3 1251785.1 3861481.2 2947004.6 2935732.6 2477004 2271467.3 4960178.2 2337107.9 2068567.1 4606919.8 1903969.1 2433998.6 1567292.7 2137688.1 1881380.4 1200775 3268739.3 2666152.6 1259923.9 1223725.6 4216608.4 1184337.4 3903465.3 4568684.7 3425397.9 2556466.4 2755180.9 183160.5 2739561.4 2332900 2604600.2 4406246.9 4378268.9 4953493.9 3302193.3 3080802.1 1681089.3 2939214.6 4014583.9 3277966.4 2101040.6 2005006.9 3369575.6 3113388.8 0 3114321.5 2109153.3 2201552.9 2509627.4 1894839.8 1170363.9 1560016.7 0 1428885.4 1198791.7 2253136.8 219277.8 1064108.7 1535816.4 774611.9 1597580.3 0 0 918088.7 243882.1 161.0077_202 C14480 5-Diazouracil;26-Dioxo-5-diazopyrimidine M+Na Unique NA 161.0077 202 4 161.0142_98.9 1372940.3 8211737.3 5704638.5 5862978.5 2478513.6 4846394.7 2868909 998292.6 3018017.6 3190416.3 2189208.6 2568079.6 2841775.6 1730630.9 2109373.2 3780009.3 4527493.1 4059185.3 3703463.4 1972727 1891239.3 4308637 3282040.3 4208144.2 3609771.8 6743298.2 6988556 2563996.6 3469962.8 4429664.8 2888986.2 4039580.6 2639776.2 4333642.4 4337084.8 2900833.7 3697704.9 3051956.4 3016195 4219047.4 5458967.1 4221258.9 5227238.6 5125639 3919039.4 4683462.9 4027355.1 4068455.6 5092272.6 3792863.9 7793198.5 10426804 6752934.9 6776380.8 2627143.8 3354899.2 2961043.7 3329475.5 3175931.3 2889498.5 3731321.3 4627632.4 3608051 3198315.8 3957706.7 3343050.7 3533010 2548840.6 3181131.1 3428355.8 3018810.6 3140772.7 2682408 2934371 8379471.6 7221615.2 2868550 3564417.6 3532836.6 3037060.1 3413299.1 3761119.3 4508350.6 3505026.1 3141620 3310642.5 3280826.4 3946276.9 3386193.3 3005766.8 4330820.6 3232714.9 2348119.8 3569230.5 4050234.7 3462628.7 3061021.7 5472755.3 6051109.9 7230620.4 9381475 7262414.6 8105137 3142101.5 3565245 2598616.8 3272042.3 3130560.4 4373276.2 3701525.6 4154600.4 4205387.3 3858920 3315502.8 4493224.2 3039298.4 3000014.8 2824424.4 2880117 3154193.6 4030520.2 4108826.1 4033886.4 6534127.2 3821780.7 3249721.2 6437731.8 3444948.7 3379606 3187796.4 2597648.2 2990621.6 3300992.1 3490088.7 2301487.1 3203821.7 3124173.5 0 3300189.4 3702289.7 3669585.3 2973575.5 3339700 2784638.9 3865919.8 4766305.1 7776888.3 7879436.7 5053992.6 7985467.7 10654004.9 1665878.4 3182483.6 2819572.7 3537301.4 4378284.5 3404263.1 3174004.7 2269494.9 3688814.6 4179550.2 3402920.7 3121842.1 2891232.9 4064896.4 5347192.6 3696391.4 3749791.6 4168870.3 4003221.2 3458531 4333467.4 3022565.5 6862774.7 2192876.3 3270657.8 3562901.8 2531338.9 2840488.3 4137074.1 3651608.3 2831341.6 2633776.8 3407578 2756966 2931105 3243517 2651342.9 3856425.9 3344890 3694158 2888553.4 3366549.7 2896113.1 3236388.2 3478730.8 7294886.6 4688593.2 5922276.6 8164739.2 5735436.7 7281531.1 2890886.7 6164167.5 3025635.6 3486430.6 4013640.8 3497173.3 2870082.5 2198812.8 3681777.4 3942775.1 2164966.9 3201993.2 2851490.5 4354830.5 2816026.3 4137142 2820366.5 2538292.2 3452586.5 4084980.9 9003972 7291016.4 3386862.8 3132597.6 4929674.2 3298460.6 2522955.3 2948764 3188949.8 1951778.5 2495215 3742723.7 0 3537774 3521380.1 3758359.7 3425265.5 2912106.5 3273739 3693342.5 3007930.1 3917237.5 4898745.7 4905588.6 3297609.7 161.0142_98.9 C06753;C19160 2-Chloroethanol;Ethylene chlorohydrin;Glycol chlorohydrin;Chloromethyl methyl ether 2M+H;2M+H Multiple NA;InChIKey=XJUZRXYOEPSWMB-UHFFFAOYSA-N 161.0142 98.9 4;4 161.0231_89.3 0 0 0 0 668649.6 0 905376.1 831229.6 1498098.3 1111759.8 1185494.3 603388.2 0 636227.1 882243.4 0 0 1276812.6 0 662027.3 446723.6 0 797886.3 0 1687582.6 0 0 0 0 0 663547.7 0 498854.1 0 1939948.9 729231.8 0 638466.2 961411.2 0 0 1323727.6 0 0 534292.5 0 0 0 499345.7 0 0 0 0 0 0 0 391030.2 0 1577706.4 564376.1 0 0 637912.5 1462243.6 1295269.9 771995.9 597740.4 675346.5 1099404.6 1538213.8 0 408136.8 960328.9 828229.7 0 0 0 1300896.3 0 731158.3 0 912950.5 434122.8 933831.4 1360046.9 0 1105069.5 0 1046888.5 464056.7 491403.4 0 0 508678.7 1495686.9 489685.1 0 0 0 0 0 0 0 0 0 1254499.1 0 405714.3 483978.9 1383953.9 1190141.7 752313.2 582550.7 1067549.1 0 1354303.2 855205.2 454575.8 551091.4 491106.7 962368.9 0 341580.2 0 0 935912.9 0 871106.6 0 0 630231.7 0 0 0 0 0 0 0 1815718 0 0 355660.8 0 846206.8 0 900282.5 0 0 0 0 0 0 0 0 0 0 0 858035.9 594833.3 0 0 0 0 0 0 0 0 0 0 504169.4 0 0 383624.3 0 0 672648.4 645179.4 0 846221.5 1460127.8 0 979189.3 915617.2 0 0 843789.3 0 0 616977.6 0 0 0 0 0 0 1939025.3 0 0 0 0 0 0 0 0 1181947.9 915376 1898281 0 740944.6 1370933.6 0 0 767811.9 845695.6 0 683658.9 858591 1001131.1 0 826085.8 0 0 0 0 1948694.2 0 0 0 667565 0 0 1624405.6 0 0 0 0 0 0 0 0 0 1511435.2 0 0 0 0 0 161.0231_89.3 C16474;C16475;C16476;C16477 3-Fluoro-ciscis-muconate;2-Fluoro-ciscis-muconate;4-Fluoromuconolactone;5-Fluoromuconolactone M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA 161.0231 89.3 3;3;3;3 161.0379_65.4 5622946.3 8056205 6618810.6 6008095.8 5424060.3 7565292.5 7128157.4 6320831.3 10546117.3 9662309.8 5749551.8 9218399.4 4400732.3 3765066.4 3208248.4 5349700.1 4322590 8008659.9 8084386.1 8466515.5 7548543.8 6176337 5823922.4 5232055.6 12212758.6 7912548.6 7019579.4 7012501.3 7625590.1 8135586 5652823.6 7751507.8 5128564.4 5822949.2 3600791.1 3788218.8 7588145.1 11729853.3 7063785.4 6471271 6270699.8 8947909.6 2668895 7370768.7 6654427.6 6546307 5565572.7 6362656.9 7290021.7 6251660.4 7800632.5 8617523.5 7870379 7215353.9 3076287.5 4449326.1 6108231.1 7977998.5 2588335.8 7505766 11631574.9 11765218 4652376.9 3588085.8 10709649.3 7662558 7060355.6 6062756.4 3415002.3 8024770.3 9732343 6614327.3 8573968.9 6232744 7510604.7 7298056.3 6264155.9 8507381.1 7570803.1 4575730.2 8463467.5 5957666.3 8436392.1 3722729 6348426.3 7816803.2 6877973.9 6402225.3 7728563.8 5672000.8 4166494 8315575.3 4665869.9 5792348.9 4765183.4 6856201.6 6565159.6 6467828.4 6517617.5 8259230.5 8155138.3 6179563.5 6452836.4 3872180.1 7777090.8 6290290.6 5555372.4 6291269.3 5320903 7033119.2 7236094.8 4743331.5 8429359.4 10294425.7 10799207.7 6682983.1 3750175.9 3812288.5 6038992.9 4792196.7 8438695.4 5026800 7458050.3 7181638.2 4425744.7 5072751.7 10540673 6739061.2 9328074.8 5579042.7 5883651.6 6123578.8 11955566.7 6068364.6 6476653.8 5828487.5 5223119.8 0 4457417 4318191 5366800.3 6595749.9 8026712.4 9303407.8 6138837.2 7643539.2 8578651.3 8070206.4 11172944.2 7501591.7 7368153.1 4904744.6 5858378.1 4445160 3477483.3 4874753.2 8618519.8 6324476.5 6974310.5 5352065.6 8213248 6462185.5 5768576.2 8680439.6 5224654.1 6967619.7 4362660.6 4714467.7 5163848.8 8456117.7 6378361.6 6573150.9 7259387.5 7174816.4 5579263.5 13852154 7534405.6 5639470.7 4657853.1 6333011.5 6854868.7 4843997.7 5011284 14424622.3 7811563.5 7611716.3 9364150.7 5886399.9 4749761.3 6718571.4 6050685.9 6859976.9 6549882.6 8040905 10021830.9 5333004.9 7447894.1 6684677.3 8288810 9631987.9 8110590 6317941 5867055.6 5505551 6298717.1 7896723.5 6570040.8 11298675.1 5518963.8 4894353.9 5060977.6 4634547.6 10516349.7 7044937.2 7479682.2 5536995.4 6309070.7 6289135 5980599.5 6985960.2 5201962.4 8041518.1 7796817.4 8635400.1 6003188 12773992.5 6249862.2 6355611.8 4261278.6 4829093.5 7224081.3 4993682.8 4955655.6 4526971.4 0 6049824.1 4591235.6 10940808.9 4914099.7 9542544.2 4439457.5 7798149.7 4102270.7 6671044.2 6450844.7 9539059.5 6202852.3 161.0379_65.4 C01419;C17105;C17108;C17110 Cys-Gly;L-Cysteinylglycine;Plocamene D;Plocamene E;Plocamene B M+H-H2O;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H Multiple InChIKey=ZUKPVRWZDMRIEO-VKHMYHEASA-N;NA;NA;NA 161.0379 65.4 4;4;4;4 161.0807_81.4 0 0 422517.5 612390.5 0 713412.3 0 0 741349.1 1350295.1 0 0 0 641528.6 4625466.5 0 477025.9 467013.7 833470.9 497232.9 0 0 861279.4 0 781110.7 687166.4 0 693297.2 1402410.6 3493445.3 642045.7 0 839472 0 549115.5 521443.6 0 448823.3 0 798284.9 0 501685.8 552761.2 1822330.7 1855305 1180769.8 339309.3 489333.4 616770.3 539938.6 604524 707404.3 1750227.9 783583.7 437082.5 264392.7 0 438257.6 1989999.7 2484129 0 4795824.8 437160.5 1439719.9 0 1244661.7 693644 0 635997.7 737275.1 732833 526540 404047.3 893580.2 742690.2 824775.1 749958.3 545385 3255689.7 0 423391.2 1254340.8 0 0 301087.3 0 516752.5 0 635504.3 603306.3 0 1131018.3 575454.6 859847.5 361928.3 1107201.9 685626.3 629341.8 422889.3 0 0 0 499702.5 0 0 549740.8 2095335.1 385146.4 0 1270615.4 3809998.7 680112.1 0 724090.3 938310.4 561490.1 1664563.7 684390.5 2096333.7 396191.2 3451060.5 289740.4 1269608 440226.9 0 396914.8 0 587053.9 152075.6 1842390.5 1315999.5 758882.1 990873 427365.3 366411.7 648601.2 0 0 538497 0 345447.1 894767.5 391700.8 0 69971.1 0 2616638.2 1234838.9 1166624.4 314616.4 4377737.9 151499.9 688886.6 502777.3 736914.5 531330.5 0 0 1372317 572556.3 777498.9 0 351198.6 623364.7 861664.1 0 0 0 681774.4 376815.1 564580.9 0 398321.9 1860603.7 792583.4 0 0 555029.7 0 2225731.7 866378.2 3291530 0 0 0 316926.3 1103109.2 490974.9 0 826235.9 466325.3 0 761986.1 647256.2 1542301.5 626936.4 453129.6 0 689350.9 0 612191.9 542771.5 831685.2 0 669268.2 0 0 0 1209842.5 3781870.1 849065.3 1895595.2 850919.4 565605.7 803916.4 534414.2 1093270.5 0 625022.4 3146151.5 937064.3 0 606694.6 594698.8 1402207.9 491066.4 0 810875.3 0 1909646.4 433666.9 677231 412457.9 335802.3 281910.7 422655.6 0 4155636.7 819676.4 293440.3 564200.5 676430.2 0 472780.9 563380.6 451693.6 587365.6 161.0807_81.4 C02656;C04687;C07040;C16657 Pimelate;Pimelic acid;Heptanedioic acid;6-Carboxyhexanoate;(1S3R4S)-34-Dihydroxycyclohexane-1-carboxylate;Hydralazine;2-Propylsuccinic acid;2-PSA M+H;M+H;M+H;M+H Multiple InChIKey=WLJVNTCWHIRURA-UHFFFAOYSA-N;NA;InChIKey=RPTUSVTUFVMDQK-UHFFFAOYSA-N;NA 161.0807 81.4 3;3;3;3 161.0921_70.4 3976500.5 1708843.8 1194713.1 707737.5 406733.3 1009236.5 728676.7 3965510.8 1005996.4 732484.2 766623.6 500955 623441.8 619700.5 964319.7 281576.6 1288859 1249988.1 829553.9 959283.9 1172221.7 1681710.5 632679 490602.4 751243.7 773668.1 1029766.6 1585233.9 1245677.9 1033406 1411798.1 848732.6 773967.5 897446.8 516206 1683998.8 507313.7 643748.8 484232.4 308111.5 322497.6 1592189.2 2356610.7 806060 663375 1169007.9 500505.3 674614.4 669133.1 679004.3 946224.8 1501423.3 1383896.9 0 241154.2 481090.6 595540.9 856251.9 1061490.4 1356276 334831.6 1338780.2 987978.9 0 758861.3 1153094.3 1029990 416107.3 1435998.8 798788.3 840481.8 504378.6 1236489.4 1802414.8 691974.9 1955800.6 287705.6 1567977.4 2173172.2 3941123.1 416173.3 1148115.8 701043.2 801438.6 558707.4 466667.8 406289.3 324114.6 750228.9 293678.9 676575.5 1888707.4 1103489.7 1415963.3 418736.3 468328.2 1076766.9 2434499.1 890231.1 0 1004614.3 1612225.9 1052734.1 602749.2 3866055.3 640799.6 525536.1 606520.3 821555.7 3565977.5 1660089 775180.9 1091265 716100.1 616716.9 611541.9 948259.2 0 531818.2 765452 513081.2 599562 1487008.3 718389 1117089.6 556030.5 729262.6 0 2642194.3 1673854.5 1167008.5 945943.2 738816.5 713481.1 504744.5 1195046.8 0 268770.4 850414.1 1065856.1 494482.2 905953.5 853310.7 518636.8 1015773.6 822283.8 2944622.9 1661436.9 1421836.9 632829.5 427000.2 254374 705297.4 421389 421557.3 320268.8 718316.2 2297564.6 525686.2 763388.5 1015880.1 1983219.4 442234.6 760910.6 593073.3 0 1265824.4 824346.6 1223282.3 930089.9 673278.4 879841 655784 1152485.7 351829.7 644591.2 2525595.8 784470.8 1014251 995273.9 3892413.5 2311468.2 655456.2 681623.8 692444.9 554163.3 677064 694851.1 3317811.5 797918.6 642226.3 656294.7 711447.5 1252341.2 1428126.9 794323.9 1236338.9 959363.7 813046.8 0 958216.3 1151741.6 944704.2 564928.7 768320.9 4785913 881775.7 1129823.2 797663.8 0 1627444.9 1313930.3 863771.3 923802 1997461.5 633923.2 1906559.6 0 570040.7 652544.7 479493.9 1595682.6 1068096.4 1409398 2497994.2 638390.2 1345763.5 1141808.9 794178 769491.7 620066.1 898888.6 672076.4 744191 458751.4 459919.3 463296.6 571761.4 705549.4 1157933.6 2218627.8 641976.3 0 408710.7 567811.1 638710.2 494469.5 161.0921_70.4 C00993;C03153;C06442;C10996;C19929 D-Alanyl-D-alanine;D-Ala-D-Ala;N5-Methyl-L-glutamine;N(gamma)-Acetyldiaminobutyrate;N4-Acetyl-L-24-diaminobutyrate;N4-Acetyl-L-24-diaminobutanoate;Daminozide;N-alpha-Acetyl-L-24-diaminobutyrate M+H;M+H;M+H;M+H;M+H Multiple InChIKey=DEFJQIDDEAULHB-QWWZWVQMSA-N;NA;NA;NA;NA 161.0921 70.4 3;3;3;3;3 161.0961_225.3 438319.3 1593153.2 1302934.2 935333 975895.5 650850.9 1010204 594748 1524335.7 624035.8 1080205.8 1709882.6 918772.1 694058.8 1192664.4 836198.9 671485.1 1492479.3 731260.8 1326404.4 1073681.1 1523787.7 808747.4 779034.8 753020.5 1503818.3 928823.1 640678.1 845151 928360.2 319126.3 1041149.6 1485527.7 682417.7 987418.5 771352.5 1678584.2 1212787.3 1072255.1 1215174.6 1604174.8 1941447.6 1312737.8 1666936.1 1249006.8 1670747.3 1027085.9 1397840.8 1543490 1039693.9 1337796 1729895.6 1827157.9 0 785243 1037197.4 1665930.9 967277.5 921258.5 998795.1 1257816.6 675430.4 1269447.1 854456.7 716571.1 1175577 1015681.7 1640561.9 558137.6 861926.9 1185005.5 1331047.5 1070746.9 1464471.1 2502913 1634660.6 1513785.8 890681.2 855748.3 1343382.4 1398129 949508.7 888980.2 950149.7 402494.9 1217684.7 1382602.7 1031711 962521.6 730008.4 973778.4 725806.5 651057.2 1038318.8 791937.1 904399.1 1051390.3 1521270.1 1033421 0 1128011.8 1438915.3 1070780.2 1351393.8 835263.4 639994.8 550948.6 780648.1 1363579.2 961453.6 474939.5 1335470.3 1473260.2 1223505.2 1047886.4 421788.4 794771.5 1382115.3 826764.7 515761.6 1060000.5 782483.3 992908.9 1076854.8 1520623.4 833508.4 1130236.2 1329242.7 959346.4 1225306.9 630091.8 824451.4 1534471.7 886475.7 660609.6 904327.3 721776.8 777602.1 1271539.8 1966915.9 1090453.9 1388712.3 580926.2 1369680 1640930 951631.2 1390525.3 1316693.7 2003401.7 776302.8 0 912417.7 1345747 847988.8 1110032.3 944710.3 1399441.9 1180571.7 1236057.2 503683 1047943.6 684589.1 472774.8 1036674.1 551291.5 885857.7 884979 963297.5 1546262.8 362928.9 1370414.7 1060694.1 804540.3 566399.8 1086012.3 1303932.8 1809071.3 649327.2 1408083.5 1940223.6 1283092.8 1063610.8 828644.1 1263950.2 360469.1 1200141.2 1194021 1960080 1134895.6 1233010.5 1337140.6 1349272.2 1357947.1 1562178 606266 1344754.3 1633129 996553 1313913.9 2075244.9 974489.2 1077006.2 968276.9 1231192 136110.4 1152440.4 1865120.5 1313875.8 1100285.9 911270.5 1169351.8 1553465.8 1014251.3 935436.3 1431343.1 989131.9 1483883.2 2030765.6 898145.7 1674141 768012 713365.7 1108797.4 942557.1 1046258.2 1574275 1729480.8 973653.3 1278871.6 1079236.7 800228.4 806855.4 1026412.2 491548 568438.1 1130243.2 1244270.2 870205.4 921068 989046.1 1375747.2 1106779.7 950020 885883.6 714870.8 916405.2 1257375.5 161.0961_225.3 C19037 Chloromebuform M+2ACN+2H Unique NA 161.0961 225.3 4 161.0962_109.2 716370.5 526025.9 724392.3 1272704.8 671159.6 1179199.3 833904.9 1251601.4 687869.9 618229.2 815040.2 1487424.8 1007640.2 1167122.9 1205519.6 1773659.3 1211046.2 1018837.6 508820.7 895943.4 761015.7 920864.6 952811.6 901403.1 709428.6 999678.1 1683352.3 1164929.4 733151 1289111.9 314558.3 568931.7 587513.2 495906.4 865684.9 1451717.6 1330903.4 1841612.3 1303427.9 1718047.4 949332.1 1751856.3 1088180.4 1212265.8 304486.4 1252506.1 1248813 1156014.2 594021.7 830355 934471.7 2627713.3 677937.6 0 1164848.6 1217859.5 922016.2 1049051.2 1250080.1 925801.1 991895.6 982203 640047.2 971305.2 980015.7 873331.6 565667.7 1192459.2 1125537.7 953445.3 993524.6 610926.4 1814305.7 693991.1 537355.9 1858548.6 924729.8 725243.9 944495.8 723380 1204175.4 408290.5 1093002.3 477846.2 1258350.3 1095727.1 840756.8 1115486.6 959701.2 1322639 1177564.2 925880.2 797310.6 501481.2 1451758.5 1067366.1 951293 641421.6 1539906.8 0 1229306 1171410.8 887086 1120372 1467486.9 906199.8 1034470.1 873746.6 583537 1039655.4 1091981.1 1084367 839466.4 910892.6 662955.7 1162370 867560.6 802779.4 1001091.8 787494.8 779290.6 1325962.7 916544.3 1230599.5 1228468.3 1208587.3 950479.6 1176286.9 1372572.4 1127252.8 546824.2 1224509.9 1217326 780960 1022721.2 1010033.5 1045864.6 658194.2 813664.6 1091496.6 687024.1 969173.7 682510.4 598123.8 775012.1 752157.5 670211.5 1032575.8 3259064.9 184363.6 192155 1261751.9 639969.7 604155.1 559913.1 912450.4 848462.7 559334.8 546469 1079931.5 591766.2 607341.9 1097197.9 836878.5 1403521.9 1308815.7 1122740.4 1098130.1 1496713.1 1473588.1 1493267.5 823938.8 1011579.7 1002702.3 1231044 1140721.4 1850450.6 1483902.1 748070.8 939954 1495631.7 1075018.9 1722008.9 626281.7 1494597.4 773191.5 895474.7 1264173.9 1018617.8 1160190.6 577953.8 1182610.3 1315067.4 1685469.2 892452 1327788.6 989142.1 882286.9 768088.2 73707.3 780187.4 1249754.3 1182959.6 1377226.9 375517.4 1137868.5 844289.6 961320.6 1009121.9 963572.3 901489.1 738506.7 1110833.2 850732.6 935528.2 567527.3 875107.6 1050940.4 1301245.2 1222687.6 2274875.1 1023285.7 640691.2 835659.8 1615708.2 962313.4 1114210.2 1215734.5 1098721.7 692246.1 1411626.9 1463656.3 1321642.3 1288473.1 939053.1 1458703 692043.3 1349812.8 1232419.8 937761.7 1158052.6 682017.8 387397.2 790987.1 558794.4 1361823.6 1723319.8 161.0962_109.2 C19037 Chloromebuform M+2ACN+2H Multiple NA 161.0962 109.2 4 161.0962_21.5 664663.8 341089.1 365547.1 416372.3 516129 572780.6 485464.4 506401 529899.9 529648.7 4475235.5 381427.5 407251.6 525326.7 570687 552126.8 515003.4 395517.9 1250195.4 559422.6 528145.4 492351.8 408791.2 2069282.5 536892.6 489839.1 691198 545432.1 533597.8 5793506.8 504471.4 598136.5 2376351.5 435352.5 552246.4 2669464.8 1623776.5 539950 432623.2 624992.6 639431.6 538194.4 529611.7 724776.1 538219.2 525664.5 583237.8 670840.4 560991.7 514375.6 667124.4 734892.6 1464857.2 0 787151.4 900906 460863.6 176938.6 0 1474098.2 2001531.8 1558225.7 295667.2 314475.5 3702666.1 817833.5 538795.2 756099.7 431336.5 143688.6 1110763.4 797996 803826.7 95223.2 993319.7 916341.8 613516 753615.6 1298226.3 625652.9 1597953.8 611173 727398.4 628622.7 0 853208.4 755968.9 64794.5 141004.6 993967 1226379 1354363 779916.6 449376.9 476655 595528.4 628404.5 390859.7 608082.7 0 2121779 209287.3 440239.1 755521.1 1249949.5 610589 268702.6 329247.7 317207 689734.5 1136432.3 619994 484167.7 327179.4 3621292.2 253488.7 4375579.7 2274271.2 332314.8 483787.9 61101 3802732.8 522214.7 482211.1 498349.3 631163.4 201743.7 807659.1 976351.2 636385.3 189433.6 513396.3 382948.3 532797 442340.7 549633.1 310215.3 742985.3 468333.7 533114.1 681242.8 5631.8 701389 323302.4 640091.7 420443.9 521150.8 794827.3 850196.9 464687.3 4216878.5 423246.2 470450 2477317.8 745679.9 566200.2 278731.8 454450.2 397790.8 556725 379745 423586.2 1140925.6 334604.7 4352702.3 133310.3 614260.3 414834.5 2553741.6 470733.7 403805.2 482753.7 969754.3 412462.5 490304.3 3864031.1 2695724 324808.6 419588.8 448408.3 712983.2 352295.1 588409.5 299918.8 487083.5 310357.7 480905.6 713443.2 567659.3 416162 551109.3 437060.4 282867.5 438780.6 455822.5 553292.8 1101358.9 333442.6 537894.3 2342504.3 453665.2 673231.9 404858.9 345664.3 489047.6 543585.7 525322 340695.1 680871.3 1787469.1 424452.3 731766.8 2545103.1 705405.2 656652.1 495268.2 925389.1 567323.4 723805.3 87545 607642.5 611925.7 556373.3 348274 517805.6 363889 5084371.5 540215.6 474480.3 441983.7 385962.9 475601.4 622053.3 255650.3 343751.3 339471.1 705023.7 549399 4500980.7 563917.6 504148.5 581368.2 584605.6 399675.4 462268 812964.8 783580.2 161.0962_21.5 C19037 Chloromebuform M+2ACN+2H Multiple NA 161.0962 21.5 4 161.1285_80.9 110444258 116414522.5 54482072.8 50504346.5 61318169.9 58582390.1 226838768.4 117309359.5 51035255.4 353803336.1 36487255.1 38533225.4 79628722.9 31158935.8 235875434 33235251.9 47110996.6 57122290.6 60017714 76539940.5 96145118.4 35365410.2 200632146.9 44419337.8 30747528.6 60319636.3 61470269.7 66383171 56643999.9 34932353 55088045.4 123509973.6 172016300.3 76444518.5 40701758.8 182631109.8 36290654.1 28455617.6 100560460.7 78143201.7 26710267.2 37286975 183694753.9 74797241.6 363995793.4 85396644.6 63053306.5 105053823 44404522 41805600.8 143909543.8 150075498.6 81856300.9 74826660.6 201142835.9 35911475 182296643.9 193894336.2 314635098.9 25676202.7 43032562.4 71310150 56252607.8 209509669.2 52989956.1 85248141.6 32099709.9 64560853.9 413840738.5 40592375.2 48165416.1 175290678.8 80681883.8 205456678.1 71402843.8 65605757.5 171978997.9 113903847.4 100842766.4 90105282 63047923.3 117401708.5 122512685.7 40141483.6 29858413.4 30142758.5 30179379.4 72915710.1 24430875.6 11533113.1 47966302 40900832.7 37104298 138752231.9 42249660.1 86868910.4 195699843.3 30436168.9 37233956.9 112520068.5 116693784.8 41494258.9 36902316.2 57301265.5 27016762.9 17051268 63639040 217667873.8 22339848.9 110951207.9 72356574.8 39766131.8 80544604.2 86469347.1 240222194.1 196834772.1 41637523.9 31367376.8 167304093 44931495.1 176593620.2 55491537.2 15396687.1 34427165.4 24132713.7 43633081.5 115307104.8 23374478.7 134161984.2 67960034.3 129760814.1 307159774.9 128989965.4 30872593.6 122506352.8 279581342.4 52119030.8 22517774.2 49454969.2 20983957.8 41119615 223806653.4 238642697.1 95282204.7 45060957.8 86927005.8 76359226.8 78403677.6 256029356.5 120406153.5 86206607.6 16432007.9 41780157.6 114360503.5 163666210.6 17192708.6 44915544.6 56906006.9 42827427.4 37476110 67868821 54275858.4 22851936.7 35315679 140572609.5 144744361.4 174419076.9 36712313.9 42005315.8 73716537.9 50669739.5 56059203.3 70391596 74525816.3 20891218.7 92223758 32165265 58294671.2 119641514.4 373069983.6 50313308.5 103712277.7 37397437 105192766.5 89074428.4 58989840.9 315951745 48597169.3 143519493 26393441.6 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13006252.7 9130896.2 9135967.4 0 0 0 0 0 0 0 0 0 2344819.8 4881823 0 5892967.6 0 0 0 0 0 6513464.9 0 12310687.3 11555764.1 236812.4 0 0 0 0 1601949.5 3767911.3 2208275.9 0 0 0 0 0 0 0 0 3609033.5 0 0 10006627.9 7810220.2 11378501.8 1597019.4 161.5456_118.2 - - - - - 161.5456 118.2 4 161.5974_78.8 0 3325941.9 3012041.5 1580125.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2929003 0 0 0 0 0 0 2719104.9 2732230.7 0 0 0 0 0 1312133.1 0 0 3931512.8 0 0 0 0 0 0 0 0 0 0 0 0 1506669.1 1841416.8 7399063.8 0 4217646.1 2527426.6 0 0 0 2540525.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3242909.4 1969751.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2474798.3 0 0 0 0 0 2186367.9 1417497.8 0 4004650.5 2374164.1 3499674 0 0 0 0 0 0 0 0 0 0 0 1196682.1 0 0 0 0 0 0 0 0 4771317.4 0 0 0 0 0 0 0 385961.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4475552.2 4648339.8 3081369.8 0 3500067.9 3354775.7 0 0 0 0 0 2654998.9 1994174.8 0 0 0 3814031.8 2677786.9 4036551.7 0 0 0 3785869.7 2880921.8 0 0 0 2539348.7 901590.6 1907157.5 4489852.1 0 0 0 740550 0 0 867962.5 0 0 0 0 0 0 0 286713.7 0 0 0 0 4649694 4171937.7 2876213.5 6312907.6 2392632.7 2815881.9 0 0 0 0 0 0 0 7421505.6 0 2858212.8 0 3214221.4 0 0 0 0 0 0 0 0 2315025.1 2519446.9 2402944.7 0 3200260.6 0 0 0 0 0 0 3784329.6 0 0 0 0 6998826.9 0 0 0 0 2062737.4 1838946 0 0 161.5974_78.8 C10648 Balfourodinium M+H+NH4 Unique NA 161.5974 78.8 4 161.9984_118.3 41264156 94447371.9 67487171.6 77328211.9 59160863 68800707.1 60447593.1 44267883 54753382.1 59700645.7 57594115.2 55659039.5 58353905.7 54625789.3 54840815.5 58240862.6 60108108.3 58160942.1 54887911.6 55656328.9 55472576.8 56565077.6 58771384.8 60465023 62375744.8 80244663.3 83556336.8 48845592.5 53931739.1 62365448.9 49225278.5 59298005.9 58841013.1 59320553.1 65370935.9 58599015.5 57717900 58506755.5 56017492.9 42135544.4 42771159.6 49678231.6 48897550.3 44147606.9 45438858.7 51366402.8 49861430 52859636.6 70480267.2 59904182.9 77767283.1 109139897.6 74565976.1 85549935.5 53197725 63264217.3 57991196.8 53563407.4 64947327.4 57029536 55791124.8 59760107.9 57134118.1 57474550.2 59921715.5 57993612.7 58439343.8 56556532.7 57242179.2 55324562.9 56646045.1 52764106.9 50557102.9 51707102.6 78024878.9 69761512.5 49731424 49711945 49657621.4 50607693 54019062.9 51397142.6 53133203.9 52296879.8 51335698.2 52341358.5 53442084 54377633.6 53718952.8 58419744.5 56395552 56117091.1 48509007.9 60536527.4 51216183.2 49449017 48026505.6 65588329.2 66985231.6 64791272.7 76277795 68168245.6 74994577.4 52880961.3 54655118.8 48289261.4 53423854.5 46496465 60560553 54133970.5 50156333.6 49813030.2 49314652.4 54986576.2 60427480 54002534.1 54818433.3 54360763.2 53032211.7 55170943.7 64068490.8 58326179.8 61793026.5 77906284.3 49494783.2 52398247.2 43275882 56564763.3 50885341.2 51143863.3 55426730.7 53515098.5 58932767.2 52578427.4 56569756.2 56797963.4 58130098.7 27389618.1 57511710.9 56153137 56655199.5 53493977.9 53820957.8 55099072.7 58658989.4 52430991.3 85273017.8 87343139.3 82476504.9 83083067.8 102422715.9 51824005.1 58297145 54309736 57075166.2 62893973.3 61260353 56970270.7 57238112.3 60268111.9 61727012.9 57267349.5 66866947.8 52641176.2 63991945.1 60973987.7 56643682.6 52578401.8 54420023.3 59340267.9 58935891.8 53614735.3 55725489.4 85436818.4 58944982.3 57795001.3 59330159.4 51553197.4 51807966.7 53942487.6 57131937.4 46541608.1 51778995.5 53460872.6 48815127.3 50685140.2 47768653.2 49871082 51129873.5 57015485.8 49917768.1 46670065.2 44984177.5 50632789.8 56332420.5 54368656.5 79731301.9 51714336.7 71261342.3 84135602.4 73149730.6 83127473.4 53557672.9 70251834.2 52987433.4 54640309.7 62372950 46532082.3 41501939.3 42503350.5 43194776 54350733 57493100.9 50121469.5 52223761.3 55118438.5 51284598.3 56022013.1 53482185 49972910 54451559.6 57668232.2 85622044.5 78521610.1 55444558.4 56614106.1 58654898.5 55417869.6 55771609.5 53253665.1 57477234.5 54598397.4 54083392.5 59830772.5 27222988.3 56043738.5 54204382.7 55401779.8 58902116.4 58028249.9 56082219.6 63454701.7 53143653.7 59351420.7 68719206 63090746.5 55110002.6 161.9984_118.3 C14310 Picloram;4-Amino-356-trichloropyridine-2-carboxylic acid M+2ACN+2H Multiple NA 161.9984 118.3 4 161.9984_291.9 1530746.7 2801369 2502299.4 2814553.3 2346548.5 2600582.3 2278090.9 2211816 2112233 1990870.3 2213962.1 1311796 2394270.4 2286785.4 2463593.2 2471475.4 2026346.8 2313795 2317055.4 2057411.9 1901922.4 2443354.7 2327378.4 2360330.3 2726868.6 3099643.5 2891747.3 2632926.1 1726450 3317842.5 2543891 2023519.4 2904110.6 2697129.1 3351299.1 2493300.5 2576496 2448175.2 2056909.5 2313879.6 2771155.7 3102968.4 1939393.9 2597886.8 2119197 2512701.1 2312435.3 3014626 3322430.6 3269152.1 3120597 2803931.5 2199851 2392562.4 3251990 2542790.2 3006430.4 2603436.3 3014724.5 2484933 1873148.5 3515528 2582175.3 2702605.3 2110438.5 2522565.9 3293435 2777473.5 1585175.3 2943596.7 3187148.1 2671134.1 2422675.6 2694449.5 1834483.6 2188975.4 2069037.8 2197211.4 2708613.2 2338740.5 2404258.4 2605574.6 2294733.8 2043165 1691772.2 2548394.8 2453482.3 2700811.7 2284407 2450499.8 1928924.8 2506361.7 2188134.9 3534265.8 2801118.8 2256675.2 2227104 2071385.8 2372386.3 1658680.9 2314433.8 2867265.6 3085850 2583905 2280751.3 2130479.7 2109354.4 1571412.4 1830737.8 2647121.3 2763677.5 2407553.6 2122755.3 2715964.9 2638201.9 2598850.2 2314094.9 2360288.5 2797486.3 2281776.7 2344272.9 2290531.9 3128838.1 2671862.7 3069315.5 2656363 1416688.9 2712768 2022740.9 3098899.4 2920573.8 2344030 2434291.2 2077238.8 2517712.4 2970471.5 2494397 1461194 2797067.7 2454489.4 2808835.4 1958243.9 3098341.2 2246353.7 3157720.8 2156937.3 3307897.5 2291666.6 1716869.6 3577488.6 2325404.3 3085940.7 2799683.5 3058535.5 2764347.9 2094684.6 2152679.7 3015587.6 2388023.1 2779620.2 2378434.8 1942831.4 3304844.1 2667407.7 1861300.4 1474369 3037716.2 2843584.2 2862455.6 2381583.8 2530079.6 2935061.1 2732992.7 2893947.5 2743630.6 3371065.2 2378823 2079212.5 2462728.9 2626854.9 2514070.7 2399984.3 2559777.6 2272038.5 2484474.4 1967258.8 2218759.3 2001124.4 2046134.8 1603194.5 2413888.1 2313924.9 2130764.4 2387992.9 1933991.5 2822802.4 2734649.3 1766597.8 2732713.9 1668439.8 3607027.2 2441202.7 3268744.5 2485349.3 2310173.7 2241997.9 3101782.1 2753759.8 2624928.8 2741525.2 2041335.9 2978190.8 2696606.3 2623112.6 2387823.8 2771137.9 2510857.8 2481792.2 2977189.6 2474253.5 2310708.2 2379143.1 1374990.5 1962210.4 3133245.7 2182839.3 2886855.7 2513557.7 2356918.9 2232601.7 2202027.2 2419520.9 2380436 2182935.2 1181438.4 2876653.4 1968001.3 2403478.8 2770275.6 1831072.9 2571244.5 2338354.5 2375797.7 2110067.5 2355989.2 2559820.8 2686394.6 161.9984_291.9 C14310 Picloram;4-Amino-356-trichloropyridine-2-carboxylic acid M+2ACN+2H Multiple NA 161.9984 291.9 4 162.0075_17 0 0 0 170862.8 0 0 191438.6 0 241255.3 131865.1 0 205298.5 0 0 0 226070.6 0 0 0 178843.2 149274.6 0 133454 0 0 0 119344.5 0 0 0 0 0 0 0 0 155312.6 154772.1 142064.7 0 0 0 0 135548.7 0 0 0 0 0 0 0 0 0 0 0 0 0 148928.1 0 147012.2 0 0 164660.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 129509 0 0 0 0 0 149129.5 0 0 153222.9 0 0 173843 0 182847.5 0 0 0 0 0 190803.7 0 0 284373 174748.9 0 0 0 200684.6 148548.9 166029.6 182789.5 192931.1 0 0 0 0 197328.4 203138 0 225997.3 162615.7 0 0 0 0 0 0 228757.4 0 123220.1 248242.7 192393.6 0 0 0 0 195183.3 0 157315.1 0 99308.4 0 0 161973.9 136040.3 133299.6 0 130957 192951 0 143316.6 0 0 139593.9 0 0 0 144545 156394.6 0 0 0 0 0 0 0 0 0 0 0 0 0 172626.6 0 0 0 0 0 0 183996.8 0 0 0 120087.7 0 0 0 0 0 0 0 93126 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178437.5 0 0 0 111729.9 0 0 0 0 0 0 0 0 0 149462.9 138504 0 0 0 0 0 0 0 247405.8 0 0 0 0 0 0 0 0 0 0 0 0 162.0075_17 C03166 Phosphoguanidinoacetate;Guanidinoacetate phosphate M+H-2H2O Unique InChIKey=UUZLOPBEONRDRY-UHFFFAOYSA-N 162.0075 17 4 162.0458_203 0 0 0 0 0 0 0 0 1780501 1423591.1 0 0 0 0 0 0 0 0 0 0 1347147.6 0 1263048 0 0 0 0 0 2631237.8 0 0 0 0 0 810975.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1796205.9 1442692.7 0 1633314.7 1932459.5 1636118.7 0 3240454.5 1291170.1 1959676.5 0 0 0 2157353.1 2741666.9 0 0 1360551.2 0 0 0 1172601.9 2288838.2 0 2100172.5 0 2803554.5 2279755.9 0 1104045.1 1151310.3 0 0 0 0 1119410.5 0 0 0 0 779204.7 1016179.1 0 0 0 0 0 0 0 1753362.7 1272341.5 1435091.8 1701320.4 769801.9 0 0 0 0 0 0 1460752.2 0 0 0 0 0 0 0 0 1317711.1 0 1741011 1289561.3 0 0 0 0 0 0 0 0 0 3260047.8 0 1140050.4 0 1270274.5 1266700.9 0 1068262.2 0 0 0 0 0 0 0 0 0 1179844 0 0 0 0 1455449 0 0 0 0 0 0 0 0 0 1073359.9 0 1178995.1 0 0 0 0 0 2776244.4 0 0 0 0 0 498072.5 0 0 0 0 2255396.6 1603080.9 0 0 1447254.1 0 0 0 0 0 0 0 0 0 0 0 0 1673566.7 2388598.4 0 0 0 451328.5 1619023.8 0 2322820.5 1944233.9 2429943.6 0 1447807 0 1102451.8 0 0 0 0 0 1242328.1 0 0 0 0 1173747.7 0 0 0 0 0 0 1569709.5 0 0 0 0 0 0 0 0 0 162.0458_203 - - - - - 162.0458 203 4 162.0502_57.8 18714441.4 27684997.5 20910148.2 21879250.1 38840536.5 31548768.6 17789856.2 30977687.7 29782366.8 30760633.4 26235320.1 33713040.4 35766497 38591787.4 21809087.8 22307862.8 39824738 33679915.7 26493799 26392937.7 30248158.5 41245204.7 25135607.2 23529224.3 24864382.4 18000774.5 22636948.4 25433716.5 34499000.6 30792100.2 30931314.8 36348387.8 19193793.4 31962994.1 44088025.6 24015880.9 24003562.3 26699481.4 30191364.7 31849734.4 27882869.5 39383730.9 28854701.9 38376847.5 32442763.4 33480076.8 25398807.1 24760402.5 13009135 20060469.9 26924845.7 22208924.1 23668424.4 24123746.8 29411905.8 21618896.8 24528572.7 26747395.9 26193036.6 26737053.8 48736098.3 44007662.6 24474652.3 32050358.2 38159497 31116583.6 28662830.4 27661750.6 29443022.2 23966539.5 52275385.2 32738133.1 27920923.8 19744014.2 24770353.6 28164582.6 30687880.8 24777630.9 20184224.9 27372211.5 23500908 33889241 32083082.2 25217744 27152874.4 28965057.8 38410616.4 36045386.5 32594688.5 24611658.9 32129512.4 20439051.2 25182421.5 23859041.9 29828273.9 22853337.1 36447978.1 24386040.2 20687409.9 22050884.4 14531596.6 22394711.8 25377033.8 24339715.9 12576043.8 12413913.2 29547012.7 33966407.5 22094562.8 30462344.6 33207811.5 34381154.8 32784474.5 26502255.1 17976232.4 23251193.8 22394043 32236770.4 42269448.2 25809989.1 30612206.9 35460689.2 33005391.8 21939853.9 29727006.7 28398838 40391673.1 29464556.3 27045436 31887438.7 34791889.5 30099096.8 32013885.7 42539325.5 25114791.2 26568766.3 36674826.4 41704733.7 25799008.6 25657468.9 33167303.2 24540978.5 33682477.4 26947749.4 28773185.5 38527977.2 27054318 21923573 25332596.4 27426536.2 24190689.9 21971170.7 36916869 26631135.8 22901566.5 32568582.2 15778248.2 27330509.6 19897292.1 26168635.2 30236116.8 34235977.7 30816088.4 19809683.6 35895926.3 40996177.8 23244919.8 30118880.5 34502607.1 25337103.7 25493822.9 29744468.6 31309756.5 24852222.7 10849148.5 20897226.9 29949062.7 34841205.9 39243948.4 30027138.9 28237079.5 32243653.3 32151879.8 29794672 36705386.3 36714370.1 31111224.9 26807880.8 40570126.1 39812900.4 30191884.5 33922025.6 41191264.8 42782285.6 34851317.1 28054025.6 17915684.5 18070985.8 30493510.5 18626859.8 22110001.6 29024818.2 29856252.7 30053959.2 37903359.3 37594124.8 33204990.7 39661222 37485941.1 27967650.2 28920250.2 25084307.5 29489593.5 34614580 44570158.3 24793752.5 32397435.2 30058403.4 22560561.1 31334049.6 22964131 34235104.8 18766615.3 22487756.9 26889133.6 34712608.2 29956112.3 34967282.1 22952231.7 35430070.2 30011522.7 29529949.2 31422636.4 22966817.2 40870495.7 17073717.5 24827187.9 32986263 27384189.9 33475262.5 34918934.1 34926971.6 28327967.8 20813757.4 10934146.6 14954955 21716899.6 162.0502_57.8 - - - - - 162.0502 57.8 4 162.055_33 0 0 0 0 0 0 3101345.9 4146267.2 0 0 4063406.4 0 0 1918011.7 3201801.5 2930460.6 13300089.2 0 0 0 1795563.5 0 2783015.7 24214783 0 0 0 4373168.2 0 0 0 0 0 5054765.3 0 3038292.3 0 3439617.5 3184331.9 0 0 0 0 0 0 4499291 0 0 0 0 0 0 0 0 0 0 1422268.3 0 2139748 3027548.8 0 6922640.1 11337642 2675031.1 3600030.9 16414499.2 0 4366880.2 0 0 0 0 0 0 0 0 4047408.9 2561662.2 0 0 17154833.5 2867279.8 0 3753343.7 3604464 1676364.4 0 0 0 3788908.8 1114002.2 0 0 2851094.6 0 10494966.5 0 0 0 0 0 0 0 1819167 12577442.8 0 0 0 11672311.2 0 2909392.5 0 0 2344824.5 0 7397025.6 0 0 0 0 0 1011630.2 14865191.6 0 0 0 696455.4 2170304 3259862.3 3073529.9 0 0 0 0 17792232.4 17661682.9 3368610.5 684644.7 0 3132079.8 0 0 0 0 0 2211599.8 0 914066.6 0 0 43876.2 0 0 0 0 2034412.2 16935235.4 0 0 0 0 0 5244710.7 0 0 0 0 0 4549031.8 3219605.3 9552483.3 0 2438188.2 0 0 11257497.5 0 2824284.4 0 0 0 1734214.4 0 266811.9 3082839.7 0 0 0 3863461.9 0 0 16988035.3 0 0 0 0 0 0 0 0 0 0 0 2408112.1 0 2824859.5 0 3650689.5 0 0 0 3368514.2 0 3306575.5 0 3310821.6 0 3181504.1 0 0 0 0 0 0 0 0 18212948.7 6958023.2 1941423.6 0 0 0 4681429.8 0 86057.3 18995944.9 0 1460017.5 0 0 12070579.2 0 0 0 0 0 0 162.055_33 C05637;C05639;C06330;C06342;C11503;C16716;C19837 48-Dihydroxyquinoline;Quinoline-48-diol;46-Dihydroxyquinoline;Quinoline-46-diol;Quinoline-34-diol;34-Dihydroxyquinoline;Quinolin-28-diol;3-Hydroxy-1H-quinolin-4-one;4-Hydroxy-2-quinolone;4-Hydroxy-2(1H)-quinolone;24-Dihydroxyquinoline;Indole-3-carboxylate;Indole-3-carboxylic acid M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=XFALURCRIGINGT-UHFFFAOYSA-N;NA;NA;NA;NA;InChIKey=KMAKOBLIOCQGJP-UHFFFAOYSA-N 162.055 33 3;3;3;3;3;3;3 162.0584_47 12176735.8 8511727.3 7546106.1 7513371.6 0 19910204.6 24460488 13629981.4 17924992.4 11792350.7 7452922.7 15697747.2 7110907 5785048.3 9764459.5 7538448.5 22230116.1 0 6648081.9 0 4470627.5 65291901.1 23089057 0 11488714.6 7547630.3 0 7470569 70195361 6624539 0 14284236.4 0 0 6071506.4 0 0 6298201.3 7445713 8589860.2 15080920.9 0 11946972.7 0 10876267.8 21649520.2 9035547 7387145.2 7216662.8 9360735.9 17962268.5 34498356.7 26264329.8 15724079 2717412.9 1606560.5 32899177.9 37790637 0 16134954.8 0 4835525 6028318 2007220.4 0 0 12747991.7 0 0 919887.3 0 0 7851349.4 28577621 8110867.3 18264934.7 0 7975797.2 13362181.9 0 22969359.8 0 12942802.3 11969526.4 7671278.7 12107025.6 4224589.8 13958133.6 22503734.9 2602721.4 17995430.1 18226473.2 15296813.4 22447777.7 6897621.4 3662328.2 0 0 5963537.3 21872652.2 16785166 5047304.8 0 8388418.1 0 0 7603971.9 0 0 0 13521320.7 2303065.3 16379095.2 9132132.7 0 4725386.7 10553620.2 0 0 4793566 0 576750.5 6267555.3 5884304 0 6363401.6 9360812 4795034.5 0 0 0 50275721.1 17536193.5 2920569.8 0 48528916.2 0 0 8255625.1 0 18132817.1 10262920.9 0 18016562 17417633.1 3633305.6 17315593.5 8460628.7 37140455.2 5695237.1 5669733.2 0 10577979.3 0 0 0 0 12791870.7 8329024 20561501.8 2271890 22259964.5 0 0 1792220.3 36971490.9 0 0 7394129.8 0 0 36696671.3 805628.2 9719149.5 463256.7 0 0 19646477.9 38785614.6 0 18008857.2 32429240.9 0 0 1865907.5 12421691.4 14964710.1 34643942.7 38642985.5 0 21636628.1 9758115 18428957.9 2405743.3 14319499.4 0 4521485.2 6006117.2 4924376.6 19937844.8 6520041.9 7159479.6 51002260 8807059 0 52548380.8 0 7718359 18876566.1 0 0 4066191 7659925 0 0 8573018.9 20568342.7 0 0 2766234.4 0 0 11293269.4 18501669.5 9938676.6 0 0 0 18313583 5429917.8 0 5040519.9 0 17794635.2 0 6946215.7 0 5258675.5 0 8083848.2 0 0 0 5705799.9 0 11283248.9 10610635.3 162.0584_47 C16759;C20204 S-Allyl-L-cysteine;Entadamide A M+H;M+H Multiple InChIKey=ZFAHNWWNDFHPOH-UHFFFAOYNA-N;NA 162.0584 47 3;3 162.0677_28.4 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 9753041.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 591772.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1110370.8 2959975.6 0 0 0 0 0 0 0 0 0 0 0 1347819.5 1769861.5 0 10974117.3 0 656840 1247839.5 2429089.8 0 1645412.7 1871729.7 2474384 0 0 1383003.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296277 5300334.3 0 0 0 0 0 0 0 0 0 0 0 0 840363.6 3184865.3 0 0 0 0 7940913.4 0 0 0 824412.1 0 0 0 0 0 0 23209811.4 0 0 0 1280696 0 2470758.5 1007215.4 0 1624234.8 0 11412096.3 1612877.4 0 0 1125291.1 1033378.8 2053846.4 0 1992272.8 1722320.3 0 0 2303791.1 0 1832027.4 1919041.7 2117608.4 1706431.5 1387337.9 20963584.4 2188256.5 1893111.6 2200306.7 2218613.2 2222939.8 1423841 1805829 1858829.7 3102318 0 1993219.4 1986068.3 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 1781788.8 0 0 0 0 0 0 699912.4 162.0677_28.4 C02997;C04079;C07585;C07833;C09318;C10514;C11324;C11325;C12245;C18403;C19430 N-Acetyl-L-histidine;N-((R)-Pantothenoyl)-L-cysteine;D-Pantothenoyl-L-cysteine;N-Pantothenoylcysteine;N-Acetylisoniazid;(N)1-Acetylisoniazid;Ethchlorvynol;Abyssinone I;(-)-Phaseollin;Phaseolin;6-(33-Dimethylallyl)chrysin;6-(33-DMA)chrysin;8-(33-Dimethylallyl)chrysin;8-(33-DMA)chrysin;Methyl5-(but-3-en-1-yl)amino-134-oxadiazole-2-carboxylate;Pirimiphos-methyl;Pirimiphosmethyl;HC Red No 3;2-(4-Amino-2-nitrophenyl)amino-ethanol M+H-2H2O;M+2H;M+H-H2O;M+NH4;M+2H;M+2H;M+2H;M+2H;M+H-2H2O;M+H+NH4;M+H-2H2O Multiple InChIKey=KBOJOGQFRVVWBH-UHFFFAOYSA-N;InChIKey=QSYCTARXWYLMOF-CBAPKCEASA-N;InChIKey=CVBGNAKQQUWBQV-UHFFFAOYSA-N;InChIKey=ZEHYJZXQEQOSON-AATRIKPKSA-N;NA;InChIKey=LWTDZKXXJRRKDG-UHFFFAOYNA-N;NA;NA;NA;NA;NA 162.0677 28.4 4;4;4;4;4;4;4;4;4;4;4 162.0754_58.9 5731709.8 10849963.5 10130379 8262091.5 16033448.5 0 8146046.3 9598077.7 12079695 7269376.3 7096730.5 10068208.9 11280466 13983510.5 10635622.3 10435989.7 9224023.8 23518031.1 9778552.6 9120816.3 5213897.9 16662442 17203375.1 10379037.7 13022392.7 7584201.2 14713656.9 9672530.1 12437794.1 15101496.3 7933565.7 16988274.8 9155723.5 6617517.8 13359097.8 10316129.7 7694303 7877877.9 11883759.6 8850313.9 11400023.5 19634088.2 16024397.5 13520268.8 8647516.9 10675032.4 8593876 15045831.3 10979558.5 13628772.9 29853154 9644899.8 0 7537372.7 17483881.6 10519671 8032639.2 5115994.2 9441553.8 10002386.3 8480415.6 11701711.8 9200420 9843837.6 10994622.3 17308900.4 14622064.9 9418368.4 10500321.9 8351071.7 29801058.3 17309967.3 8786900.3 6624534.1 8424356.2 0 9477580.9 7903459.7 9949951.6 9052375.5 5590605 8369277.2 8403305.2 0 13290174.5 11145224.6 25564378.9 10755032.2 14574196.5 18426551.4 10878986.5 8893194.7 11882158.8 13456473.5 14625609.5 11464171.4 8797566.6 13799784.2 13345232 11047389.8 21141629.6 11146317.4 14512385.4 10291217.9 9648808.4 11824758.7 9126084.1 9804402.3 12681620.2 11677340.5 13221606.9 12613454.7 8429630.9 8949973 21952221.4 10065358.5 10061525.6 11091243.3 26152963.8 19821790.7 13116851.8 8238908.9 10875760.8 13016147.6 8210436.3 7415467.1 5819974.6 14670456.8 8677474.7 11251666.8 23078551.9 11826493.8 9904304 10249777.2 15196573.2 10990919.5 23693953.2 5180836.3 10928074.2 7518276.3 12711972.8 8860972.7 17669769 11957344.2 10471087.9 10029971.3 6372991.7 8785243.4 0 24858459.2 12783121.1 14297301.3 15967940 11136061.3 6222787.8 25157894 17576383 0 18523002.3 13270003.8 13594033.4 17205972.2 9129596.7 0 12797077.9 7666198.3 15793973.9 9611130.9 8686476.7 11161707.6 7443222.7 7705503.7 8701887.9 18652621.7 10840604.7 10613571.3 5996648.6 10257584.6 8740747 7318704.4 7418815.4 8032772 0 9597756.8 13114094.9 15400174.1 12960038.5 8931789.2 8446340.6 8372553.7 11745900.9 9663090.7 14466083.5 12048188.1 16905494.4 7547448.7 11828314.2 3735879.2 11950909 16335529.2 8462786.4 17490467.4 11155015.5 22752239.8 9816568.4 18573078.1 0 7312897.8 7910383 10269148.5 7773122.2 13150782 11766070.2 10030024.3 8339497.9 8594001.4 10410340.8 11987351.1 12740028.9 10757004.8 10596218.4 12638783.3 8203656 0 9230011.2 26864752.8 12547876 10425598.6 18044143.6 21262807.7 8883265.3 18912600.8 6249806.6 8698716.7 4034591.5 16279187.6 13312512 7625954.5 11850567.7 11716436.7 10019069 12760468 17035208.3 9903091.8 16756157.6 15006436.3 7360949.8 162.0754_58.9 C00956;C01046;C01077;C02207;C03210;C05016;C06234;C17581;C19694 L-2-Aminoadipate;L-alpha-Aminoadipate;L-alpha-Aminoadipic acid;L-2-Aminoadipic acid;L-2-Aminohexanedioate;N-Methyl-L-glutamate;N-Methyl-L-glutamic acid;O-Acetyl-L-homoserine;O-Acetylhomoserine;beta-Alanopine;N-(D-1-Carboxyethyl)-beta-alanine;Alanopine;22-Iminodipropanoate;meso-N-(1-Carboxyethyl)-alanine;L-Glutamate methylester;4-Methyl-L-glutamate;3-Amino-23-dideoxy-scyllo-inosose;2-Deoxy-3-keto-scyllo-inosamine;D-Alanyl-(R)-lactate;D-Alanyl-D-lactate;(2R)-2-(D-Alanyloxy)propanoic acid;(R)-2-(R)-2-Aminopropanoyloxypropanoic acid M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=OYIFNHCXNCRBQI-UHFFFAOYSA-N;NA;NA;NA;InChIKey=FIOHTMQGSFVHEZ-UHFFFAOYNA-N;NA;NA;NA;NA 162.0754 58.9 3;3;3;3;3;3;3;3;3 162.0996_64.2 0 13469649.7 0 6138424.3 9856541.5 0 5054902.7 6962874.7 6036315.9 6458898.2 5340025.6 0 0 11119532 0 8119627.4 7867230.8 0 7544845 6183251.8 5114855.6 11765779 8528645.8 0 4835732.4 6578562.8 0 5239271.8 7148351 7050064.4 0 9877826.6 9954404.8 0 8350588.1 9080084.7 5905460.1 7762694.1 7293816.1 10822557 7305400.6 11202438.7 12476534.7 9000823.9 0 6132093.4 0 10298296.1 6944653.8 0 0 0 0 0 6056759.5 9338358.3 4890220 4893444.9 6036521.7 7774407.3 5751131.3 8147233.7 0 5424912.5 7058007 0 11249723.2 6736662.6 6236040.7 8152511 0 6556155.1 5667629.7 6738926.8 0 0 7658745.1 5220208.2 8209986 6810664.5 7080253.7 7421625.2 6582343.9 0 10509255.7 9821063.2 10864930 6356833.3 10745947.4 16097892.8 6554486.2 6945364.3 9937779.5 8986179.1 9316897.6 7662001.7 7418384.3 0 0 8357278 0 0 0 9291461.8 8401178.1 0 7030010.2 6645055 9263313.5 9379870.2 9748779.9 4177045.7 0 7168784.9 9644448.8 8111482.2 7042247.1 8549341.9 0 5006871.7 13419623.1 6980530.3 7755521 8182774.1 8200997.9 6571463.3 3880254.8 4646507.9 9207604.5 8340360.9 0 10132114.6 8343855.1 4345862.3 11819612.7 9357197.9 0 5103034.3 9434610.4 5960805.5 0 10940223.4 0 9035768.1 9586210 7359007.6 6784149.3 5098794.8 0 5055039.9 10825792.8 0 10614071.5 6725883.4 8389513.6 0 0 7069439 0 0 7218783.9 0 0 0 8218497.7 0 12674742.9 6118581.8 7386599.5 4293918.4 0 0 8316186.6 0 0 0 4728191.9 6715820.7 8906063.1 7251712.6 6852929.7 6190657.8 0 8754349 7313721.2 10255671.8 0 0 6820787.8 6850157.2 7470947.8 12644073.3 11202664.5 8397850.6 9353826.8 6103897.3 0 3703513.6 9151941.6 0 10410124.8 8977306.3 0 9887822.8 0 7894503.3 0 5674519.5 0 10556735.4 0 6185069.6 10313249.5 7193746.9 9118018 9181463 7150273.7 2016630 7007145.7 9273877.4 9272973.2 0 11284832.5 0 0 0 0 5382922.5 8770124.6 0 9046013.8 12235902.6 5866420 9140432.5 3800352.6 7100041.8 10171234.5 7378358.6 0 0 10746730.2 9018266.7 0 6316898.3 0 0 6790342.3 162.0996_64.2 C00086;C01441;C10912;C11767;C19568;C20306 Urea;Carbamide;Neamine;Neomycin A;Buprofezin;Xanomeline;N-Nitrosomethanamine;Methyldiazohydroxide 2M+ACN+H;M+2H;M+H+NH4;M+ACN+2H;2M+ACN+H;2M+ACN+H Multiple InChIKey=XSQUKJJJFZCRTK-UHFFFAOYSA-N;NA;NA;NA;NA;NA 162.0996 64.2 4;4;4;4;4;4 162.1125_65.7 2118532366 2993681802 2471290280 2452063335 3353669400 3935215470 2925712551 2717370968 3187326069 2494958342 2045993858 2837643782 2827714641 3489783425 2530245500 2832018668 3637707516 4370271769 2842282406 2997154263 1737565210 3829632445 3917820491 2764024232 3328070037 2662995656 2628553966 3009494717 3544686887 3727299813 2711922844 4183704390 3011088080 1933069842 3418601160 2931707178 2797140191 3057833047 3429491659 3323962310 3002637571 4201233364 3131957486 3077786480 2142982613 2783135808 2156145054 3470421862 2636188446 2686412455 2910550891 2736825162 2205024054 2249759901 2861299616 3513054298 2619667348 2598690084 2653980405 3070181351 3124669035 2657354388 2757306424 2633386205 2564257256 2699297680 3960182711 2517629681 2804201284 3035846985 3898058021 3280171380 2727782695 2333041907 2438948989 2463215935 2942892307 2710797533 3104977834 2941804857 2259549767 2754211904 3004839677 2230699220 4269768655 3012355971 4725786115 3442118067 4051899865 4606462060 2880882027 2570034156 3281992092 3325684969 3339534667 3103995204 2603947113 2698895662 2703623991 2942232682 2929934409 2482574103 2823652760 3200615895 3229435728 2883276838 2688080018 2899737812 3260802372 3438126970 3687830809 3249830545 3379383019 2778913063 3180306314 2825549629 3227496502 2952695192 2554194781 3779698540 4063362559 2514424408 3278654091 2696208511 2722670341 2903006792 1680625005 2265250342 2554878195 3313561678 3812903845 3455272396 3229094952 3389928081 4427162559 3749343724 2970591542 1448203772 3597259747 2002226082 3390557938 2866996321 3095180824 3370430209 3419689600 2679279652 2298498006 2435408475 2641252188 3878970997 3265719400 2333398286 4469451582 3102665563 2464729371 2805700336 2556904626 2959556651 3049243615 3438950314 3914144398 4022649385 2652757107 2262579493 3611081757 2516557307 4154416164 2372660411 2563248622 2769554572 2029253303 2296481418 3164102710 2897605953 2700600202 2822242565 2070097181 3154554681 2937481214 3032173326 2802974393 2490409987 2764151336 2896407192 3135437243 3578647661 3320756147 2665146427 2585879759 2594676144 3087993762 3420546344 3591200494 3248141833 4256897814 2632160405 2817449006 1980079320 3371962042 3102805187 2450921182 2899208211 3158609731 3833027429 2816460464 3135808598 3175060892 2143306286 2792465255 3329542069 2460909353 2894085768 3282469854 2554293314 2986407452 2782821307 2606083545 3471028604 2233642663 3170377595 3256252633 3431586396 2561218075 2621835462 2907982412 3416115652 3911510937 2984446784 3248593433 3918221998 3863269172 4274802595 2014948819 3341303080 1401366714 3142430801 3133467098 2810720220 3495743770 3016145184 3780201697 4485384755 3115929981 2740631371 2708708021 3212961791 2709629594 162.1125_65.7 C00318;C00318 (S)-Carnitine;D-Carnitine;L-Carnitine;L-gamma-Trimethyl-beta-hydroxybutyrobetaine;Vitamin BT;3-Carboxy-2-hydroxy-NNN-trimethyl-1-propanaminium hydroxide inner salt;Levocarnitine;(R)-Carnitine M+H;M+H Multiple NA;NA 162.1125 65.7 1;1 162.1273_56.5 0 6944653.6 5578083.7 0 11578373 0 7659406.8 0 12748781.1 4102856.6 6849556.2 8362020.2 8532433.5 9215580.6 7960560.1 8994905.1 0 11177444.9 0 0 1231267.8 0 11125996.8 0 14022966.6 7191494.7 0 10266190.5 5089876.5 10073996 6987574.5 11786157.7 7954738.6 0 11486809.8 5700101.2 7274169.5 7031124.3 9680271.3 10435775.1 6124161.1 12657027.5 8630506.8 5072565.2 5049107.3 0 0 12686273.3 0 0 0 0 0 0 7292214.4 11368721.7 4135826.5 6918922.5 11532026.6 3364732.5 4602428.9 5795533.7 0 9448916 5262144.2 0 15015181.4 0 6508561.9 0 0 11192332.8 3430526.1 8044654.9 0 0 8507503.8 4662050.9 7831726.8 10240559.9 0 8414642.7 5337822.1 0 11550371 7164441.4 13230243.6 10355522.4 9700428.8 11004573 9543701.3 5911856.2 8258446.6 11954136.8 9835570.5 7587756 8040699.6 0 0 9957609.5 0 0 0 9151752.6 9614520.2 0 0 9541350 10131619.4 8648003.7 11631429.4 9724195.8 11661633.4 7961027.4 6919749.3 8881071.3 7465700.6 8018302.6 0 13111034 7867581.7 7007282.7 9749333.7 6133125.4 9684708 0 5001572.7 3885468.6 5828754.5 10609948.1 0 10517853.7 7541954.2 8532408.9 14757647 12789745.9 0 2201037.4 9803135.9 5290108.5 10633059.2 8234402.5 0 7683848.9 3503987.8 4570904.9 0 6354080.3 0 10034190.2 6942420.4 0 10472505.2 0 0 0 0 0 0 9035770.6 14651935.8 0 7261498.6 0 12000479.8 2996621.7 11777367 7931691.9 6870891 2898008.6 0 0 3264980.9 0 0 12144760.3 7680638 10082099.4 7789848.2 9336169.9 6053751.7 6851674.3 0 10501344.5 8356506.5 11308240 0 0 7171308.9 6368193.7 7051758 7912245.5 8634551.8 6971664.4 13882881.1 9564229.4 0 0 9103638 0 3886229.1 0 9922963 13936909.8 9911584.6 7474322.8 0 3103121.3 0 0 0 10367400.7 11933670.8 8678202.5 4658415.2 0 8474181.3 10501175.4 7410563.9 7430773.4 9737229.7 9704220.4 3518813.6 0 8170265.9 0 9501660 8569340.3 10307092.3 9445084.5 12586590.6 8307290.2 7329857.7 7932024.8 2013976.2 0 0 9931385.2 7592590.8 12360108.7 13093167.1 11562026.8 0 0 0 0 10704133.7 162.1273_56.5 - - - - - 162.1273 56.5 4 162.1318_77.5 0 6952417.8 0 0 0 0 17071611.1 0 0 21108678.8 0 0 0 0 12019398.1 0 0 0 950075.6 5195112.6 3837245.8 0 11063874 0 0 1948104.2 0 5671704.1 0 0 0 11918055.3 8671173.3 2442678.1 3068274.5 9226989.6 0 0 5804939.9 0 0 0 10324080.8 1689085 19149132.2 4619411.2 0 6491286.5 0 0 11024737.4 11752669.7 0 6667614.7 14066475 2820629.8 13271761.5 13895549.4 23318316.1 1387387.2 3107148.1 5175891.9 4493292.3 15239468.9 3948015.6 5991945.2 0 5233737.9 28574741.5 2598191 0 12510524.1 5416976.8 15522392.4 7441339 0 12504585.8 7469921.7 8507729.9 6471154.1 4827519.7 8041847.4 8969176.9 0 2194003.6 1802136.4 1855048.5 6409832.2 0 0 3368502.1 2634857.5 0 11646676.2 0 6068005.5 14874116 0 0 8801208.1 8093252.5 4602931.1 16621653.3 4669659.7 2369230.4 0 4530072.6 15408349.3 2473544.4 7683220.4 4722254.2 2974397.7 5437319.2 6095087.9 16665010.4 15174488.7 3113858.3 0 12275957 0 12883131.6 3688943.4 1550285.1 2516210.6 1383651 3231732.3 8329765.7 1594715.1 9441515.5 5215267.4 8799739.4 21478625.8 8713520.8 2319944.4 10142279.7 20583214.3 0 0 0 0 0 15693146.6 17487291.7 7322086.9 2635805.8 5703456.1 6637934 5077231.8 18620541 7599822 5813279.8 0 0 0 14032645.8 0 0 0 0 0 0 0 0 0 10099754.8 8591248.8 11931277.3 0 0 3703753.7 0 0 3617306.8 0 0 4891627.4 0 3593722.4 7235130 22801419.7 2737772.9 4711264.1 0 5355877.7 2944603.8 0 17009239.2 0 7639939.9 0 1300268.9 0 0 4987851.1 20931264.5 16702147.9 0 0 8070901.3 0 2774025.5 0 8838618.5 0 6319211.7 7811746.6 0 5128159.4 6135828.9 0 14717780.4 14636242 27374580.1 0 3691100 3837975.5 4267088.6 3299819 0 5646081.9 6034679.2 5732859.7 3709296.6 0 0 0 2898695.8 3411713 14880454.8 0 3224549.2 0 0 14438609.9 0 0 19353792.6 11222014.1 3313836 0 13202329.3 0 0 0 0 11765283.5 0 162.1318_77.5 C02728 N6-Methyl-L-lysine M_[+2] Unique InChIKey=PQNASZJZHFPQLE-LURJTMIESA-N 162.1318 77.5 2 162.1502_62.5 0 7778780.3 5681672.6 6927173.2 13626004.5 0 8872491.6 0 12019199.6 5758369.1 4448404 7415077.4 8527119 11440010.1 6978756.7 8604179.5 7311286.6 14079080.2 6353156.8 5793724.4 2831083.8 15309767.2 14263783.4 6309992.3 10406656.9 5764406.1 0 6524369.4 9562357.8 11996636.6 5144146.3 13277740.5 7001592.3 3509461 9627885.5 6972547.6 6452906.9 7132042.9 10119565.8 8392397 7853434.2 16124930.2 9834856.4 10479781 4027390.7 6461463.5 3735473.4 10580500.6 5637933.4 5349234.9 0 0 0 6106059.7 7498329.3 8342035.3 6769439.2 6727995 6628266.9 7277619.6 6616377.9 6648337.8 6888298.2 7020609.6 9455025.9 6209106.7 9925595.8 6773267.3 7137931 7030839 29195465.6 8367890.7 6760648.6 7522879.1 5550069.8 0 7694292.5 6340680.8 7792783.4 7333471.4 6086581.9 6701949.7 7051351.7 0 9743152.9 7385507.1 10185653.6 7191977.1 8737479.1 10652629.7 8160365 6873658.7 8201328.6 10235221.5 11109760.9 7999861.4 7272719.5 0 7682075.7 8343193.7 7822515.3 6295881.8 5046688.3 9080062.6 8034685.9 6037926.2 7559761.8 8299225.9 12153724.7 10116844.9 11882478.8 8509109.1 12258550.8 7529857.3 8456706.5 8515530.6 8775490.5 8208919.6 6941400.9 11504056.4 11904331.9 6121564.3 8365870.7 7089284 24676517.7 7152872.8 5173939.2 5457863.3 6822853.6 9107585.1 10279451.3 8719310 8322910.1 7716412.1 12692647.4 8030016.9 0 4311180.5 8852963.2 4683372.5 9334913.8 8469747.7 8277257.4 10033306.5 8816547.8 5208647.7 3435662.1 5833229 0 11794269 10234734.5 9511646.2 15205504.5 6700459.9 5603556.7 0 6733209.1 0 7340545.6 6973188.2 11677938.5 0 6061814.5 0 13039941.5 0 14586037.5 5545750.7 5843301.9 3828203.5 3123659.9 0 8156067.8 12697428.5 8084895.4 6753018.8 8816312.1 7272555.2 5657777.2 6448062.6 6249737.9 5021853.1 0 7495770.8 9524030.3 11440047.1 9054139.6 4121121.2 5989561.7 9487125.2 10019585.7 8882572.3 9797858.3 10090739.2 13889206.2 4875863.3 0 0 10417831.5 0 7026153.3 6887290.6 9735880.9 15447589.8 8397218.1 8963010 0 3859569.2 6232421.2 10375170 6479776.1 8696614.3 11014811.1 6851237.7 8776336.3 9260650.8 8547712.8 10543562 8853081.6 12398181.3 11787996.1 12609024.5 7412202.4 0 7022115.1 0 8966219.6 6693136.3 8529717.1 10162238.4 9922891.3 12428740.2 2384687.6 8926524.5 2572125.5 0 7680545.5 6193105.3 2848410.7 7147354.1 9322810.2 14651028.1 0 5792178.6 0 9418943.4 5258547.1 162.1502_62.5 C01845;C05979;C06423;C07185 Propan-2-ol;2-Propanol;Isopropanol;Isopropyl alcohol;Propane-1-ol;Propanol;1-Propanol;Propan-1-ol;Propyl alcohol;1-Hydroxypropane;Ethylcarbinol;n-Propanol;n-Propyl alcohol;Optal;Osmosol extra;UN 1274;Octanoic acid;Caprylic acid;Octylic acid;Valproic acid 2M+ACN+H;2M+ACN+H;M+NH4;M+NH4 Multiple InChIKey=KFZMGEQAYNKOFK-UHFFFAOYSA-N;InChIKey=BDERNNFJNOPAEC-UHFFFAOYSA-N;InChIKey=WWZKQHOCKIZLMA-UHFFFAOYSA-N;InChIKey=NIJJYAXOARWZEE-UHFFFAOYSA-N 162.1502 62.5 4;4;4;4 162.5001_118.5 4550898.8 6481647.6 5373935.7 5843260.6 4391579.5 5056013.9 4798383.6 3594404.8 4145397.5 4653418.7 4522248.9 3986280.9 4274025.2 4796400.6 4686426 4534889.7 4358774.1 4499570.4 4012050 3839230.6 3832649.8 4057336.8 4658657.2 4303004.7 4474132.3 5898594.1 6439676.3 4532518.8 4605295 4574986.7 4356021.6 4999299.4 4894846.2 4617914 6042604.7 4507749.7 4486709.7 4030811.3 4382053.3 3528541.4 3452725.2 3735333.5 3830567.3 3915628.8 3401728.8 4420285.3 3696104.9 4113513.6 5742110.8 5155949.6 7484021.9 7528019 6533093.8 5353281 3954262.6 4451504.2 4388963.9 3862292.4 5263902.6 4389965.8 4514959.7 4522762.5 4605511.4 4682964.9 4624710.6 4695714.4 4537045 4686006.7 4413930.7 4347979.6 4782703.3 4438174.5 4250778.3 4071859.3 6939073.6 6959930.4 3993063.7 3956671.8 3797664.2 3827568.9 3814204 3740883.3 4551594.5 4541365.8 4722163.5 3908491 3873246.6 4750458 4082941.3 4440547.1 4535564.3 4552293 4309654.9 4923572.5 3521823.5 3743332.1 3985226.6 4064490.9 4674306.7 4788937.2 5446389.2 4738483.8 6006279.8 4901440.2 3368526.3 3735622.5 4460292.8 3078903.7 4905906 4062683.3 3914873 4191228.3 3548181.5 4202658.7 4726740.5 4075452.2 4566515.4 4075504.3 4124951.5 4273662.7 4153447.7 4150487 4721911.6 6197147.8 4179320.2 4600530.8 4498345.7 3769856.7 4320102 4177431.6 4565283.9 4551799.3 4169645 4136400.5 5020027 4564678.1 4095575.7 0 4556786.2 4444535.7 3874009.3 4375167.1 3644613.6 4521597.8 5032019.3 4636024.9 5804126.5 7460161.4 6515092.7 5306401.6 6134967.5 3802857.9 3919952.8 4214777.9 4249016.9 4905810.1 4746999.7 4144309.7 4301282.1 4877952.8 4771991.2 4083944.9 4998925.2 4615867.8 4752522.1 4510084.3 4696811.3 4453013.8 4179732.4 4873390.6 4836260.8 4197662.6 4621188.7 7901388.6 4611810.8 4691358.4 4455258 3337798.2 3803685.1 3815753.1 4676635.1 4126083.4 4659459.2 4026708.2 4191476.7 4344968.6 4120339.5 3853100.2 3789072.7 4071427.6 4608557.9 3887638.7 3751874.1 4233073.4 3939701.6 4653019.7 6705048.7 6578420.6 5594190.3 5632439.5 3172526.4 7627250.4 4225977.4 5468968.3 4599368.5 5007072.1 5117158.7 4059731.7 2798350.2 4126962.6 3606681.3 3508550.1 4581214.9 4063274.2 4240847.8 4008509.9 4556824.8 4784348 4738100.7 3752799.5 4530701 4706024.1 5971218.6 5606309.5 4869553.9 4082665 5532390.8 4804834.8 4259223 4362038 4412985.8 4218789.2 4024359.8 4398205.1 0 4123512.5 4465903.5 3287653.5 4573277.4 4728104.3 4677327.7 4845703.5 4525580.2 5125031.8 4981319.7 3352218.2 4466753.4 162.5001_118.5 - - - - - 162.5001 118.5 4 162.5474_209.3 3955300.8 738261.9 903318.2 1020538.7 3564107.4 1210217.2 1975535.5 1209673.8 1516379.2 1623826.7 1012225.1 1626544 2219015.8 1678486 1511362.1 1505724.5 1960186.2 1454401.7 1291866.8 1947649.9 1731483.6 1898589.5 1819941 1447082.8 2146096.2 1223068.1 1066894.6 1273841.3 2555996.4 1293744.1 2145839.9 2023292.3 1026196.9 1282600.9 2003917.2 1156625.8 1199338 1863183.2 1185134.7 1656393.8 1983490.3 1441291 1572102.4 3189194.5 3199576.5 2188142.1 3986074.8 2862348.5 667590.6 1345222.7 2303498 2046627 2182142.1 1979601.1 2261746.7 2095924 2066452 1703573.5 2348335 1946727.9 2321939.3 985175.3 3066879.6 2244177.1 2897101 2362456.2 2148063.8 2073922.7 2369081.3 2998602 626241.8 1654284 1923277.4 2272827 1713304.9 1596870.3 1541772.9 2852901.1 2199776 2669796.1 1055233.4 4399208.5 3761935.6 1583854.7 1841432.7 2152748.7 1743801.7 2063479.5 1251452.6 814076.5 1482048.6 535940 1510803.7 1834851.5 1063920.3 1783272.6 1181362.5 889210.2 903323.3 1257048.9 1763843.3 1099737 795738.4 1685728.5 2482284.8 2268521.7 1602372.4 1863442.6 1536210.8 2666962.6 2266384.5 2325285.2 1885148 2485302.3 1435471.8 2109198.3 928552.8 843119.5 1256919.8 1752788.8 1384932.5 1164160.2 1293477.9 1700033.3 2043830.3 1626365 2117620 1970047.9 532091.5 1435633.6 1360095.5 585209.1 2335699.1 1401672.4 1390091.3 791894.8 1099686.6 4271034.7 1571339.1 2749118.2 1418507.8 1451978.6 1575660.4 1818905 1682105.1 1111856.5 2390848.2 1977197 4030650.4 1166389.5 1745857.5 731112.1 1459619.8 957759.3 933569 598594 1488321.4 1354406.5 827883 2684005.4 1470630.9 1979309.2 959786 968388.5 998005.1 2361258.8 680806.2 2012999.2 524012.7 2146100.1 2303579.2 1504973.8 1685379.3 2098670.6 747607.8 1489112.9 1151147.6 2700454.4 1912036.4 3128850.8 1234075.8 2067570.9 901554.7 2612127.2 2844629.9 2258027.4 2715774.9 1923526.2 3730471.9 1957790.6 2170868.3 2345387.4 2476008.2 2748666.3 2039772.3 2462892.5 1886903.1 947566 2183053.2 1353636.3 1394629.8 866994.8 3092492.2 1250896.5 2837861.6 3196301.9 2489003.7 2304988.2 2397651.7 1069031.3 882130.5 2048292.2 2260228.4 3047505.9 3378364 3270631.1 2885360.7 1700128 1808627.7 1524197.6 2197600.2 2308526.6 1720482.9 1396331.5 2589831.8 1481749.4 1212907.5 2611816.1 2102007 1902319.9 2086328.3 2148953.4 1569606.1 1683946.6 2165970.2 1532734.4 1192805.6 1989773.6 541993.5 1413168.2 1800016.2 1210721.7 1943971.4 911798.4 812488.6 662145.7 356590.3 162.5474_209.3 C08722;C10522;C12391;C20726 45-Methylenedioxy-6-hydroxyaurone;Pseudobaptigenin;Kinobscurinone;49-Dihydroxy-2-methyl-11H-benzobfluorene-51011-trione;Phenyl 5-phospho-alpha-D-ribofuranoside M+ACN+2H;M+ACN+2H;M+H+NH4;M+H+NH4 Multiple NA;InChIKey=KNJNBKINYHZUGC-UHFFFAOYSA-N;NA;NA 162.5474 209.3 4;4;4;4 162.907_18.3 1321830.8 1131525 737441.1 711753 805842.8 1051969.4 1095995.5 916319.6 536361.6 842325.9 830882.8 937691.2 942849 879300.8 856907.4 865360.2 831032 940900.1 880392.1 945096 484178.3 714298.4 557362 841155.2 708510.8 543822.7 432018 563098.9 753632.1 694261.5 728454.4 741639.7 699667.4 731872.1 649359.2 640684.9 728063.5 653819.8 708306.8 645771.3 1082494.3 693929 815017.9 629834.6 698129.6 731184.8 694181.3 688272.7 571533.9 422247.2 381993.2 497304.9 448844.9 541598.2 680043.4 979293 1032338.1 1069057.5 1010733.6 870450.1 922980.1 890910 815381 745176.8 782107.4 749735.7 842037.4 711372 805705.8 873948.9 795755.1 703663.3 616255.4 703136.2 441862.4 440532.3 343390.3 847236.8 875678.2 829535.2 909815.9 838246 869478.5 795136.4 734115.7 814404.9 816744.9 808257 731074.3 722049.3 822780.1 737715.2 643856.9 766072.6 796856.6 710170.8 681821.1 449893.3 350815 382206.1 527639.5 446974.4 623683.1 788393.9 727699.3 806580.4 919720.3 749792.9 946223.9 803445.9 800204.8 1063786.3 772523.9 766569.3 752770.8 840242.1 725025.4 744630.7 747120.2 682644.8 670897.6 652411.7 641881.7 510601.5 726940.6 675465.9 1614152 703921.3 788844 683606.8 734966.1 814279.9 753422.5 665977.4 729042.3 684900.2 1002565.4 661560.3 521695.3 680294.5 759881.4 738478.7 773143.6 684284.3 736366.2 848281.3 625485.2 427698.9 484643 646365.7 593264.9 563848 391274.5 765417.6 943377.5 1050737.5 507320.4 624282.8 635185.2 892366.6 730607.1 514432 746939.2 1004629.4 938840.9 911121 863699.7 1044805.8 874437.7 1110115.6 1012659.8 1042096.6 877927.4 461265.7 413894.7 758774.4 732462.2 812811.1 871321.1 853928 691850.7 764652 646256.3 441728.9 831141.7 902322.7 898779.3 791990.5 844384.7 897950 737591.4 740717.5 766153.5 769110 897877.2 830410 587583.6 461919.3 432163.9 490073 499074.3 470344.5 595689 833758.7 847424.4 900677.7 828546.8 893310.7 849370.8 883454.9 1110584.6 1228078 865979 735433.9 790612.7 809286.3 827009.2 892496 880645.5 928592.7 834077.1 836397.6 650178.1 506204.5 742852.1 991737.2 969265.3 1110419.7 852413.8 860233.2 992466.7 963454.8 932696.6 861205.4 1359384.2 826754.2 847060.2 745388.7 789232 788867.9 867250.4 787329.7 843223.2 641775.8 525612.4 440838.5 546678.5 162.907_18.3 - - - - - 162.907 18.3 4 162.907_72.4 2015631.6 758863.5 2227550.1 1331877.5 1227037.4 1293005.8 455206.9 134010.6 1100755.3 1528087.1 717916.5 539872.2 331752.1 1163394.8 1124487.8 480802.2 68213.4 1132617.7 559658.7 1062275.1 378224 413422.3 254376.3 1964626.1 289019.9 549194.1 1411765.3 891884.6 2374382.5 459711.3 557194.3 314741.7 2047180.5 393656.9 866258.7 1116267.7 143610.8 392725.3 275998.8 911791.9 313946.8 387868.8 325152.2 616112.9 1239305.1 819197.9 823946.7 666171.2 0 2004124.4 388227.9 3086343.2 954437.6 919669.5 428049.5 802674.3 613953.5 913072.6 692461.6 1383444.5 888899.2 1603656.1 1478218.6 1016618.8 2206029.8 1082101.4 350671.9 118162.6 585470.3 483242 1510824.8 873298.8 394416.7 1367446.5 0 0 1136192.3 205941 812753.2 512932.3 730086.2 153717.4 1037692.2 495241.2 177525.6 1606907.1 656617.2 158756.8 483629.4 319679.4 723364.5 1293943.7 1662303.7 554273.1 523818.9 2343716.7 493031 1308808.6 976749.1 16138.4 2354282.2 1165440.4 2732861.2 628393.2 561185.8 610108.9 702577.8 382130.3 501496.4 495632.3 927189.6 788742.1 352018.7 703292.9 1756781.2 365421.8 1883250.6 320690.8 425906.4 583260 504800.9 783671 675869.8 1420957.3 738414.8 328292 431695.4 415615.1 867718.7 1339702.1 743889 1599791.3 320238.6 822699.7 357938.8 719046.9 392387.8 779127.4 533379.9 1402487 362152.4 343084.1 1630858.1 352845 417641.4 648392.8 3113795.9 956429.3 1359765.2 1709224.2 1060421.3 465458.2 2074484.6 724779.8 774338.4 839152.7 1029812 706678.8 2267330.6 422482.7 540233.8 1030388.9 1335361.3 843412.2 844343.2 446353.7 710643.4 445378.9 780768.2 327132.8 361003.1 651288.2 464222.7 258165.8 1532085.5 1563302.6 373544 630749.6 367755.7 460040.8 271881.8 527973 503523.2 593991.4 742661.6 918964 398326.5 409064.4 968002.4 830179 368114.9 551489.5 340219.4 314161.8 341732.6 455664.8 3487300.4 1374889 0 0 721795.5 657147 1092410.5 209775.3 1193109.4 254390.5 1461678.7 829540.7 1830536.8 318300.8 1092155.6 470674 388866.5 1233124.3 2688915.2 216801.1 119720.3 1102440.2 248933.1 258754.1 959434.9 363556.8 0 0 1721543.8 1058729.5 739524.3 1108807.8 327348.3 349256.9 598486.1 1181860.8 811542.2 365760.3 628352.7 229773.1 259208 2028045.9 1352106.8 249918.8 241282.2 622998.6 1003733.7 1642154.5 182208.9 1069403.4 1972881.2 162.907_72.4 - - - - - 162.907 72.4 4 162.9739_119.4 4598733.7 6802463.1 4212758.6 4235286.7 3365240.9 4035039.6 4409216.2 3606267.2 3890159.7 4167296.5 3852327.2 3044993.5 3900266.1 4203399.9 2777848 2675682.9 2030104.4 3587572.7 2852396.2 3782671.6 2786128.4 4107896.9 3065984.2 1926875.3 3231421.7 5750024.8 4823893.7 2670985.8 4128030.9 3247375.8 3990007.5 4237237.8 2214401 4059408 3396043.4 2518288.6 3166564.4 2730521.5 1927749.9 3258407.6 2106705.9 3611586.6 2906703.3 3165084 3961839.7 3561187.7 2714787.5 4091637.5 4486354.9 3022877.5 5160099.5 6805080.5 0 0 2495383.3 2289951.2 3276096 2663555.8 3523907.5 3441624 4388123.9 3121238 3208000.7 4035928.4 3944999.5 3528826.4 3781628.5 3149274.8 3697057.3 4001710.5 3188963 4154750.1 3131418.3 3709744.1 6724796.6 0 4426594.6 3421203.7 3270998.6 2811392.8 3731546 3151800.1 2456020.2 3230260.4 2425054.6 3672772.7 2881636 2857387.6 2509781.4 3914290.8 2410341.1 3042640.9 3482769 4161478.3 3640283.4 3458525.7 3020810.3 4076017.2 2895235.5 5865840.5 6220139.8 5239061.2 4659556 3771167.3 4139757.6 3635543.2 3858363.6 3205612.8 4004696.7 3436914.5 3743441.1 3031508.2 2564642.6 2917535.6 3511426.3 3202343.8 3267614.9 4087913.6 4403910 3307676.4 4039989 3022638.5 2681454.9 4965732.8 2681857.3 3003479.3 2852915.6 3614020.6 2882953.4 3434755.4 3066490.3 3724015.8 3158303.5 2958376.3 2471099.4 3700310.4 2740771.7 0 2346753.6 3839328.3 3639904.7 3096127.7 3420160.6 2301690.2 2759862.7 3515673.1 7272320.7 5578865.7 4192688.3 1491533.1 5636212.5 3601845.3 4132087 4448338.3 3655793 3735072.7 4215706 3306445.1 2826321.2 2577785.8 3657869.3 4184858.3 3017657.4 3703915.6 2201348.4 2598762.8 3194175 3844491 4015725.1 4416052.8 3370757.3 3848607.8 3063753 6592175.3 0 2397478.3 2562802.3 3773578.5 2073752.5 4064094.2 3705716.8 3254624.1 3072178.8 4452375.5 4548589.9 4050177 3866244.9 2978844.4 3791481.4 3137863.9 3263374.9 4229583.9 2935429.1 2664332.4 3499397.8 3900237.4 5973013.9 0 0 5911055.7 5433326.5 0 2105397.8 4154526.7 4306713.3 1865738.7 2489630.9 3228345.7 3376210.4 3600260.7 2972858.9 3858393 3739776.1 3949863.2 3727710.8 3056413.8 3313081.6 2478143.7 3355061.3 3978735.9 3815431.3 2581211.1 0 0 920501.1 4543238 4511535.4 4107525.8 4241686.7 4559238.8 3391449.3 2045798.9 3395969.4 3899514.1 0 4530823.3 3619025.1 3618994.4 3781508.7 3870680.7 2524132.8 4261678.1 4053008.4 3790339.4 0 0 4008976.9 162.9739_119.4 - - - - - 162.9739 119.4 4 162.9845_290.7 1163264.4 437829.8 645087.3 791428.8 1737927.2 2039415.6 2811891.5 2858074 2469090.9 2517049.6 2692298.7 1428410.3 2338316.7 2485749.4 2745982.8 2090720.5 2338788.6 2198336 2868372.7 2596926.6 2474371.8 2708735.4 2838367.6 1259311.8 3124760.9 871492.4 1048252.1 1138580.1 2574725.5 2685115 2339638.4 2336704.4 1710564.1 3204126.8 2331514.4 1603440.4 2782543.2 2674542 1830884.6 2125043 2888659.5 2446618.9 2269012.6 2531166.7 2909639.6 2984838.9 3051775.3 2390791.3 0 1373760.9 998154.3 555314.7 0 0 1338150.9 925684.8 1490054.5 2640234.8 2092091.2 2288262.7 2288504.5 2451416.3 2063964.3 2198158.2 2720294.7 2179542.1 2906007.7 2300752.3 2802955.7 3080082.5 1672411.2 2168976.7 2535477.4 2855462.2 759109.6 0 1552408.2 1210444.7 2201983.1 2522504.1 2387773.7 2096753.8 2076744.1 2651808.7 2843702.7 2695705 1573206.2 2741743.8 3003990.2 2897802.8 2850863.2 2763291.8 2001452 2733305 2886815.7 1648251 2965494.9 719935.7 782301.4 843287.4 529070 689729.7 618697.9 1582907.4 2168026.9 2513008.4 1642094.9 3125229.1 2231274.1 2364151.5 2558548.3 2285682 2441098.1 1796934.7 2907562 1935193.4 1993950.8 2406861.8 2680185 3001046.5 2582258.1 2875127.7 2952837.8 316196.4 1655412.8 2218482.5 2679209.1 2956408.4 2291756.5 2789829.2 1592316.2 2481431.7 2959579.4 2594444.1 1977252.1 2987138.2 2663882.3 1392361.8 2611370.5 2731579.7 2448766.8 2243033.1 2753785.5 2040025.6 2348904.2 2781324.3 1118860 884740.9 0 431999.9 291306.6 0 1368225.7 2234947.4 1318967.8 2346578.2 2353222.1 2392440.9 2380703.1 2535864 2863150.8 2784672 2659706.7 1469459.7 1860570.4 1875762.2 2034042.7 2507169.4 2481219.7 2422050.6 2063699.9 2306281.8 2683120.7 182024.6 0 1713539.3 2135283.8 2691524.8 3434483.8 2963032.3 2150662.8 1986881 2743237.7 2824391.5 2842136.2 2633035.1 2458365.3 2417131.6 3278816.2 2241070.4 2330735 2491240.6 2021398.3 2914312.1 2727623.4 2655554 795233.9 1376284.9 0 972162.1 872686.5 852414 996914.1 2756318.7 2518213.3 2117227.1 2653205.9 2971453.7 2484696.8 1822716.3 2817894.9 2651267.9 2291099.9 3024388.6 2772763.9 2520103.4 2549350.4 2728568.3 2535835 2399787.5 3157745.7 2548913 643983.6 957644 1598531.8 2568095.1 2254154.1 2334744.6 2382636.7 2694024.7 2698397.6 2776584.2 3222764.1 2987952.4 1462995.3 2542908 2906369.9 2323658.7 1967617.7 2067345.4 2142174 2137863 2172974.5 0 512317.8 934835.3 1053202.6 162.9845_290.7 C14869 Trichloroethanol glucuronide;Urochloralic acid;222-Trichloroethyl beta-D-glucopyranosiduronic acid M+2H Unique InChIKey=IQOASJJGUQMXDW-ZOPYGRBCNA-N 162.9845 290.7 4 162.9846_110.2 674163.4 394877.5 216547.7 940338.5 435705.8 467548.6 956689.7 853233.5 587010.2 1174116.3 1048806.8 284156.2 365699.2 354674.4 350498.2 429037.6 386183.3 546290.4 396364.5 488522.6 634703 493741.1 495422 435241.6 632269.7 722651.2 1271921.7 464901.5 1132221.2 417115 557857 477147.3 346292.8 335387 332695.5 404235.3 412320.4 436090.7 473931 618912.5 653986.4 315210.5 309143.9 342262.4 428674.9 462590.1 443303 468940.7 0 1014839.8 1529127.9 0 0 0 0 465809.3 312965.3 632424.9 368384.8 173890.2 426859 683979.1 746875.3 468763.4 1183717.7 243010.5 720940.1 569441.1 368979.7 882344.7 411119.5 346607.8 433982 534402.9 0 0 1209832.1 591624.7 358644.6 427204.9 855736.5 446388.6 214825 958245 1199147.4 478788.7 413972.5 363839.1 342164.4 501451.1 405109.1 474373.6 1009954.5 560521.9 517461.3 668729.7 758226 507248.3 19801.2 0 81412.6 0 80204.3 496507.1 507732.2 837295.5 1102015.9 159476 213855.9 448656.1 472337.6 355584.9 590402.2 395545.7 340772.9 486331 339282.3 444960.5 742474.8 559774.4 471861 537221.2 587384.2 0 249423 322920.3 599463.7 568069 544432.3 537173.2 560946.9 835910.4 751805.9 667307 732933.3 733230.5 783108.8 1567004.6 973418.5 925070.3 764270.1 867150.7 737986.5 744615.3 718637.3 640637.5 78578.2 63966.2 0 0 0 0 306289.7 206425.4 874218.7 275032.3 605308.1 559784 414449.8 439184.1 439205.2 573282.6 521986.5 667588.5 519422.4 552198.5 840153.8 806067.1 606014.4 754846.2 717604.2 890605.2 927635 0 0 284210.7 392719.3 499997.3 626520.8 424075.2 523907.8 781894.6 669650.1 722007.5 688660.2 805608.9 657700.8 813069.1 693248.5 993766.4 880864.3 1065276.1 952978.2 899823.6 863097.9 907625.3 0 72676.6 0 68659.6 0 0 486276.4 473608.5 275057.8 401667.4 344293.4 397101.1 549478.9 345727.3 399476.3 427037.9 359662.6 476187.6 486392.7 422394.5 687527 368682.1 350549.2 532602.5 736048.8 540848.7 0 0 182930.9 281785.6 551983.1 482955.1 478509.3 983410 694646.8 681569.7 994057.3 654654.8 1239251.7 699634.5 872861.6 802625.3 1232863.5 898271.8 961079.4 1171513.3 1231270.1 0 0 604596.6 310500.9 162.9846_110.2 C14869 Trichloroethanol glucuronide;Urochloralic acid;222-Trichloroethyl beta-D-glucopyranosiduronic acid M+2H Unique InChIKey=IQOASJJGUQMXDW-ZOPYGRBCNA-N 162.9846 110.2 4 162.9871_294.5 1648542.9 1412131.5 1069018 647788.9 1644780.3 1815939.4 1809398.4 1611992 1414923.4 1697744.1 1709652.3 1566059.7 1350837.6 1478413.5 1524683.4 1559968.8 1493053.4 1416602 1521312 1418843.2 1509826.4 1385660.4 1433928.2 1330136.7 1251563.2 0 0 776070.7 1130760.3 1113123.5 1105618.1 1036981.3 1139845.2 1221267.7 1285811.1 1310427.8 1182331.2 1156462.2 1214604.7 937958.4 1208573 1073266.2 1116392.8 960191.5 996361.7 1188883.6 1315226.2 1070979.1 788387.5 867482.4 0 0 0 0 1959294.3 600115.3 845076 990256.6 1212427.6 1029156.4 1527695 1505452.6 1181185.2 1620602.6 1398298.1 1326028.9 1144332.5 1845306.9 1378848.5 1203073.4 1092712.7 1189427.9 1427427.5 1281883.8 0 0 0 1023087.3 922523.9 887785.2 1113222.1 953618.8 1007513.9 1545425.9 1067255.8 1294761.9 958902.2 1304011 1140121.1 879563.2 1310924.5 1201983.7 1031731.8 830406.5 1071519.7 1076490.7 1017397.1 0 0 0 0 0 0 0 1156597.8 707023 904247.5 791240 1088207.7 1064450.5 1158861.8 902983.9 1339594.1 1095377 894010.5 1321199.1 998757.8 1417137 1197151.3 1075035.4 1310842.6 1131134.2 1692129.7 0 428194.3 963814 800384.9 1187970.4 1152941 1129302.5 936175.7 1223669.8 1204656.9 1075916.3 1134205.7 1395461.4 1497197.6 1725948.2 817692.3 1517225.9 1530009.1 1434931.1 1181277 1160322.5 1364292.1 1272078.1 0 0 0 0 0 0 0 1530294.4 1429166.4 1609573.7 1329246.3 913751.6 693790.3 847688.7 731723.6 1197902.6 1131718.5 1265615 1407510.8 993052.1 1358633.5 1334697.1 930696 1311789.1 1115888.4 930327.3 1487226.9 0 0 1022869.3 1728953.9 1082877 1073512 1074655.7 1001895 1041408.5 1617824.7 763614.7 775268.5 718370.9 1037769.9 1108682.3 1624080.3 1246794.9 1378984.4 1123472.4 868701 1138054 838238.1 1475291.2 0 0 0 0 0 0 1308957.7 1041481.2 960804.6 1711627 1192603.2 859355.2 1260735 607673 1038760.3 980906.9 1426836.6 1397091.4 1674328.3 1048245 879769.4 1021711.3 1035539.2 1288988.1 1075408.3 1178941 0 0 0 1049818.3 1052592.2 1073529.7 1536488.3 1084899 1237127.5 1076460.7 725673.1 1106706.1 1289522.4 959471.8 1520290.9 966014.1 1485530.4 1732870.9 1235816.9 1295196.5 675468.4 1455031.3 0 0 689777.2 162.9871_294.5 C14869 Trichloroethanol glucuronide;Urochloralic acid;222-Trichloroethyl beta-D-glucopyranosiduronic acid M+2H Unique InChIKey=IQOASJJGUQMXDW-ZOPYGRBCNA-N 162.9871 294.5 4 162.9934_113.2 381802.9 1669504 748973.5 1881057.8 289340.2 189508.6 483037.3 969277.6 743658.6 535439.3 661726.8 715886.9 216596.4 380821.1 462108.8 449402.1 313782 421508.4 760268 469863.3 176778.9 732602.9 195733.9 612941.2 336313.6 0 0 3145969.3 250640.7 0 634054.3 683147.3 352866.3 923396.9 185372.4 592265.4 302764.1 2957912.8 425673.3 179827.8 272420.2 279229.8 3953521.6 462465.7 363112.1 183001 328673.9 876913.8 0 935490.2 0 0 0 0 469135.9 0 132521.2 130131.3 1030924.2 498771.5 139082.4 249026.9 860529.9 399315.3 0 140720.6 1306496.5 98718.4 16840.7 554543.7 0 120399.5 170414.3 0 0 0 0 1246375.4 0 0 1967582.4 138766.4 185896.3 113680.3 0 0 0 276332.7 609781.9 580534.4 0 46199.9 0 0 4187378 2919423.1 1724075.3 0 0 0 0 0 0 0 0 3750650.2 1375759.2 157576 536077.6 2140422.5 605728.8 264001.6 803902 284030.3 807433.6 2262692.4 351505.5 1033387 31887.5 408999.3 191717.4 603113.8 0 0 0 91676.4 549642.4 750655.4 183030.3 588479.2 146520.5 256205.1 486230.9 226752.6 76863.3 2407530 856398.6 0 0 364435.8 104121.4 236910.6 960674.9 112248.2 1072887 255446.1 0 0 0 0 0 0 309284.7 97380.2 307124.4 643391.9 485487.8 268489.5 311877.3 1046863.3 132911.7 317814.1 496134.5 244219.5 832076.4 37689.5 140679.1 1114415.6 72086.3 1269841 212663.5 56733.2 378644.8 0 0 1507287.6 188021.1 64264.5 1025124.1 741989.6 932835.2 3784786 373511.1 394705.3 174661.9 91003.2 982757.6 695609.7 2824831.1 2892863.7 287478.3 0 2110615.7 151561.1 404066.7 196649.4 0 0 0 0 0 0 0 5039112.5 496037.1 2702222.1 646976 401407.1 431845.2 354318 258175.6 0 471712.2 515979.3 295029.3 0 329524.1 1307598.6 375374.9 306490.3 0 1210991 0 0 0 1376541.6 548161.8 312131.8 692798.9 1609142.8 0 372958.8 1725120 0 933519.3 420650.4 229959 0 341498.4 0 2353267.3 0 1440797.2 0 0 0 0 162.9934_113.2 C06648;C18702;C19168 4-Chlorobenzaldehyde;Azamethiphos;Benzoyl chloride M+Na;M+2H;M+Na Multiple NA;NA;NA 162.9934 113.2 4;4;4 162.997_116.9 11400060.5 27510518.2 19512401.8 22744196.6 19882999.1 20416227.8 17259072.3 12525309.8 16806886 17373311.7 17849213.3 16894712.8 18092841.5 17430663.9 16683420 14843026.1 18884342.2 16381983.5 16748538.9 15271194 16861666.9 16905294.8 19085837.3 18190889.4 19345413.6 23102602.3 23598067.9 16268114.8 16987420.6 19981136.7 17465176.1 20238061.4 18227716 18292832.7 20416597.1 17846948.6 17006634.8 17770037.4 15512308.7 13561717.5 13965196.9 16098906.6 15754475.7 14030412.4 13388921.1 16197718.6 15928258.7 17708771.8 21411703.6 18128406.7 21865160.8 31506495.1 20447388.3 20772216.2 15197033.5 20742561.7 17383000.9 16460379.6 21431630.3 17210125.5 18333250.8 19120207.2 18814914 17982870.6 18742103.7 18175689 19887816.1 17250199 19191922.5 16242680 17740125.3 16963892.6 15856487.5 15923593.4 23616214.7 19883253.5 13707177.5 14775856.9 14874602.2 15544624.8 15843080.8 14581132 16832500.3 15975060.4 17205873.2 15551742.4 15337322 16511414.1 16539390.6 17911551 18770919 17169871.8 14934885.1 19086635.4 15269817.8 14877748.9 14532648.8 19199066.1 18123127.6 20502825.6 22852527 18732530.5 23268350.8 17244616.3 16365643.9 13860686.8 15565957.3 13100857.7 19958698.5 16048392.8 15375303.7 15257327.6 14180230.9 16569870 17802099.3 16725559 17319022.7 17480989.4 16405297.1 17957702.3 19774559.6 16992509.3 18349196.8 23281645.6 16279942.1 16833720.5 19496445.6 16508346.5 15528211.3 15645793 16418621.6 16661973.8 18100644.3 15956141.5 17613563.6 18312789.8 16867021 7641873.5 18930920.3 17636250.8 17795285.7 16723644 16254572.1 17284143.7 18174501.5 16306814.5 24141202.8 26167491.2 19612084.2 25328151.6 29706777.5 15381361 18340574.3 16897358.9 16242514.7 19308972.9 19256089.2 17667520.6 16969633.7 19958002.8 18531801.9 17953320.8 19907168.3 16854196.9 21019419.9 20385096.5 18092315.4 15765258.9 16331402 19284641.2 17364811.3 18104234.3 17094565.7 22690796.7 16289814.7 16981609.5 17876431.1 14195500.2 14868779.9 15910434.3 16086918.3 13858303.9 15848730 16620662.1 15436056.2 16822149.6 16067144.7 16404338.1 15100164.5 18474943.4 15051360.2 14752554.4 13768883.6 15424867.8 17389024.3 17286706.8 23141926.9 15323719.1 20262193 23936978.4 21476382.9 25580337.3 17086727.2 23874413.3 16580898.7 16343190.9 19982626.1 14284575 12507703.3 12772273.9 13327377.3 15572141.8 17875792.5 15995907.9 16409649.3 17915601.5 15612238.6 17020401.5 16750704.6 14646196.6 16813092.9 18111885.9 23234547.2 21498805.7 16964028.1 16748884.3 18069279.5 17551431.1 16013089.4 16508669.6 16806029 15774018.9 16236086.4 17194195.2 10251399.3 18431642.7 16981826.3 16594629.5 17523799.6 19820367.1 17127027 21441243 15720401.7 17206026.2 18868045.1 16784177.1 17295260 162.997_116.9 C00042;C02170;C10900 Succinate;Succinic acid;Butanedionic acid;Ethylenesuccinic acid;Methylmalonate;Methylmalonic acid;Methyl oxalate M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=KDYFGRWQOYBRFD-UHFFFAOYSA-N;InChIKey=ZIYVHBGGAOATLY-UHFFFAOYSA-N;NA 162.997 116.9 4;4;4 163.0012_51 6866785.9 1209876.4 1144301.2 1678517 1467053.6 2193014.6 1182860.7 1588447.2 4457233.3 1446901.4 2113612.2 2157674.2 2435483.3 3522430.6 1233540.9 2079766.4 1520906.8 1357600.6 1265031 965235.7 2048705.3 1277686.9 1599695.4 1421457 1341483.8 911992.6 798340.1 1169670.7 1501197.7 1695392 1479587.2 1154937.4 2433780.1 1257016.6 1488774 1112828.6 1646481.6 1445180.3 1659853 1640732.5 1550674.9 1606737.2 1636171 1374243.5 1029570.8 1702331.4 2425875.5 1209628.4 2560329.1 1625595 0 1093041.3 1161700.3 1163446.5 1226450.3 1396652.6 1335547.1 1376695.8 1513510 1651158.4 1407540.8 1815919.2 1777877.5 1988821.3 1825344.6 1700816.6 1426039.3 1252327.9 1783234.5 1971859.6 4427165 2121674.9 1190955.3 1785609.3 1372154.8 0 2367149.6 6641338.1 1411868.1 1794290.1 1244904.4 1412399.7 1271355.7 3431782.4 1565135.2 951932.4 1440403.5 1733235.7 1111711.5 2213619.3 1270023.7 1493515.2 908385.1 1212758.3 946302.5 1884828.8 2660228.9 815409.7 3394538.8 1419709.8 1053157.2 1192778.1 1874373.5 5247365.6 1500380.6 1284190.1 1872481.4 1317948.2 1187198.4 1281845.8 1026913.4 1642473.4 2111368.1 2343315.1 636839.3 3378566.2 1804267.2 996760.3 1044477.4 1478305.4 1169117.8 1790275.3 1600402.8 1571470.9 1422201.3 826019.6 1479828.2 1884456.9 3666622.4 903541.8 1964610.5 4468727.7 1578913.7 1537003.6 1359576.4 1190099.8 422461.4 0 0 1252548.5 1344406 1929022.3 1591303.8 743463.7 1433409.2 2103147.4 3381617.7 1239291.6 1135949.4 1830326.1 2481741.1 3064085.9 4241178.9 4711735.5 2385769 2978914.2 3509156.4 985247.1 1845674.1 1201703.4 1006748.9 813995.8 1103771.8 2417146 896007.4 1195604.8 2588600.3 1165070.3 874182.6 1032693.4 1073196.4 2402130.3 2031691.1 765042.2 0 1230073.3 1672250.1 1006105.7 3482816.8 1158673.3 814844.9 944142 1306286.7 951112.2 2160275.8 2722979.7 739498.4 1233365.1 1166953.5 1919266.9 3291211.8 943789.3 2271796 2077306.9 1051902.3 2227214.6 1194337.3 0 0 1076449.6 1651206.7 986813.4 2391026.3 1292020.9 1664312.3 1794783.5 1732564.8 1647283.6 1744633.2 1897708.8 1658220.9 1603124.1 1125667.9 1106969.9 2590417.7 1775110.6 2798359.3 1345896.9 1420545 1854433.7 2087746.3 1164290.3 1299673.6 1032025.4 1007572.6 1660397.5 1497525.5 1592451.6 1100726.1 2202383 1723928.6 801256.5 5546822.6 1208396.6 156842.2 1559805.5 2058780.6 1395113.5 1413147.1 887744.5 1565378.1 1914802.5 1723311.4 2230539 935100.2 5835443.5 1079698.7 163.0012_51 C00804;C04431;C12838;C20449 Propynoate;Propiolic acid;Acetylenecarboxylic acid;Acetylenemonocarboxylate;cis-4-Carboxymethylenebut-2-en-4-olide;4-Carboxymethylenebut-2-en-4-olide;trans-4-Carboxymethylenebut-2-en-4-olide;5-Formyl-2-furoate;5-Formyl-2-furancarboxylate;5-Formylfuran-2-carboxylate 2M+Na;M+Na;M+Na;M+Na Multiple InChIKey=UORVCLMRJXCDCP-UHFFFAOYSA-N;NA;NA;NA 163.0012 51 4;4;4;4 163.0354_88.4 983627.3 180145.1 324485.4 0 2132872.9 408568.6 1051312.9 360874.4 816360.1 1125844.3 885431.5 333169.9 977895 1522137.5 0 270304.8 338590.4 675626 207920.7 841705.8 627574.5 1482997 965412 1223829.5 445245.9 0 0 0 1842614.3 0 253250.4 942529.1 417236.5 507849.5 645044.3 3514604.3 571157.2 901320.8 886836 531759.4 916831 1136618.1 386710.7 1077888.5 747537 902070.2 1160801.8 1595255.3 708052.5 0 740715.4 0 0 0 2389857.6 361852.9 899694.2 1603125.7 388651 1168017.8 1708742.8 1282880.7 1378733.9 496403.9 1523490.9 1068308 983099.1 442578.6 446131.4 969195 1279421.5 373548 301302.5 409944.7 0 0 0 1259383.4 2082421.1 948453.1 1417821.8 359826.5 496162.7 1100309.2 392680.7 179810.4 836386.7 418621 1879636.5 237832.9 496345.3 244786.6 992764.9 149687.1 272226.3 326783.7 1174213.8 0 0 0 0 0 0 0 653225.9 706469.9 771838.8 874455.7 964841.1 2592516.9 1058039.7 1364216.1 175105.2 787433.2 349430.1 1314677.5 1266377.4 153014.1 868118 1488677.7 762475.6 1071270.1 0 1327220.8 246465.9 497360.2 490070.3 1307958.1 1367209.9 893940.3 863430.3 650173.7 278384.8 687121.7 230306.5 390306.7 734614.1 0 0 1854720.5 445473.7 1179146.2 1958836.2 246371.2 0 0 0 0 0 0 0 4393767.5 0 0 701384.9 0 625894.5 547141.2 868600.2 513683.9 605380.5 580763.5 1063239 808877.5 835870.2 600873.9 626421.9 574836.8 844911.6 877938.3 721195 816375.4 792621.2 0 0 522315.6 1038408.9 774251.8 681742.7 542253.8 916516.6 611368.8 0 917578.7 1242326.4 0 786220.1 524018.4 511067 1467888.2 1040621.7 823126.8 920649.4 0 353579.9 448255.2 831564.3 0 0 0 0 0 0 587767.7 0 140848.5 1004131.6 1848130.4 66655.2 472034.4 1837419.7 347366.2 753954.6 821452.2 574642.2 1053590.1 805237.2 974472.1 0 822381.1 2155614.8 0 0 0 0 174620.3 1357558.3 1100258.5 227986.3 1140170.3 41321 1133679.3 0 796122.7 0 727960.5 1763528.5 1802055.9 582161.3 360189.4 966746 0 1415941.2 0 0 0 951877.7 163.0354_88.4 C18457 Dazomet M+H Unique NA 163.0354 88.4 3 163.0491_203.3 8474499.3 3035524.1 2709039.3 2454614.9 3093969.1 1577908.3 1533178.7 1141339.1 1269561.3 1584882.7 1761777.2 1897157.5 1622205.4 1688068.9 1482510.6 1398681.2 1776989.6 1275142 1789852.1 1711452.3 1658222.5 1668690 1503238 1691668 1726926.5 1966330.2 1897165.2 2080521.4 2296650 2000061 1717853.7 1505045.2 1763110.1 1439351.8 1639911.7 1736226.8 1463883.1 1610485.1 990040.6 1335173.4 2594308 1257620.9 1590587.4 3909127.8 3220738.4 3324159.6 3909311 2725563.3 1490212.5 1299829.6 5769083.8 5305991.1 4609128.4 4734323.9 1216748.7 1569713 1773354.3 2325212 3332858.1 2792923.7 2088944 2974526.6 4109232.3 1687444.8 1873951.1 3332556.4 2555723.1 3224921.3 4928530.6 4016294.2 1175916 901608 2180996 2087946.6 2399770.6 2584669.3 2272297.4 3819301.1 2076386.3 2263526.6 3245582.9 4416782.4 4118837 1969770.4 1300366.1 1607953.4 1000551.6 1562707.5 1950256.8 754917.3 1319250.8 2346145.5 434095.3 1039591.6 1697820.9 1529689.2 929928.5 874890.5 791079 2369378 2306579.8 1328880.7 1286957.3 1237400.2 1640219.1 1713174.8 2144612.6 1989535.6 1941549.7 1978730.8 2131297.6 1864192.8 1479433.7 1791724 3676568.5 2416888 2076512.5 1759095.7 1248869.8 1296399.2 1511603.9 1988483.3 1137913 1853476.4 1739846.2 1754577.3 2406905.7 1486578.9 1182021.2 1574235.3 1908271.2 2043361 1756815.9 1704734.7 1497321.5 857651.2 1159838.8 8749496.1 1110351.3 3947663.4 1607131.4 1048749.9 1957896.7 1496594.5 1246280.6 1208857.7 2082663.5 2088275.3 4920371.4 4503367.1 5161866.9 324553.4 842122 874321 2929035.7 0 650789.7 1092947.1 986522.6 1860891.1 1445989.4 1360858.1 1235948.8 619087.4 922655.6 2160076 2297533.7 2922353 1117694 1708945.7 2423967.1 1711359.1 1500961 2333014.4 0 2745293 4637948 1994389.1 1276200.1 3326135.3 3821072.3 2243795.3 1472439.7 2256455.5 2437340.5 2360329.5 2173715.1 1552239.8 5815908.4 2869553.3 2329379 3532560.9 2838594.4 2064172.4 1019098.1 2336076.8 1572831.4 771242.2 1905182.8 4138382.9 2263163.9 1945888.4 3062028.3 1151185.6 3177590.9 2622040.4 3376327.8 2853189.4 3362949.7 4623999.1 3829541.6 2632049.9 2480267.6 3165067.7 2799118.9 3999777.1 1752276.3 1292805 2401591.3 1610869.7 3384618.2 1489930.6 2558184.9 2340110.4 3316145.2 1372314 2374422 1959439 1200390.7 2094719.1 580851.5 713632.8 1359351.4 1560688 4443818.3 1975867.4 615684.9 1213785.9 1383682.8 1206117 873263.3 119013.6 1219126.8 729496 674520.5 1678504.7 1787376.7 163.0491_203.3 C00239;C04111;C06560;C07273;C11103;C14081 dCMP;Deoxycytidylic acid;Deoxycytidine monophosphate;Deoxycytidylate;2-Deoxycytidine 5-monophosphate;3-(Phosphoacetylamido)-L-alanine;Deisopropyldeethylatrazine;Succinimide;25-Pyrrolidinedione;Butanimide;25-Diketopyrrolidine;Hymexazol;CBS 113A M+H+NH4;M+2ACN+2H;M+NH4;M+ACN+Na;M+ACN+Na;M+2ACN+2H Multiple InChIKey=NCMVOABPESMRCP-SHYZEUOFSA-N;NA;NA;NA;NA;NA 163.0491 203.3 4;4;4;4;4;4 163.0543_99 3777224.7 3281102.1 3904206.3 2601387.2 4695204.2 3537187.3 1767215.4 1123757.8 1385727.9 1160472.9 1261639.9 2594989.9 1982843.5 1948292 1148150.1 1594148 1343612 1520182.5 977267.2 1613555.3 1145301.6 1216732 1545336.3 1209004.1 2096391.7 2683561.1 801227.7 1627009.6 2303218.1 1277502.1 2079229.9 2061392.8 1748837.6 1790603.5 3209165.4 1265471 1190084.1 2174383.1 1400919.1 3277945.7 3098417.8 1818326.8 2331057.5 4105885 7016562.6 6268597.6 5815438 7778409.7 891891.8 1059831.1 6052422.8 553185.7 191015.2 163326.9 2196039.7 3222508 2996930.2 1629934.1 4984391 2413276.1 4285877.6 706036.6 2660412.7 3633014.2 4140545.7 3796127.2 1129145.1 3497959.3 4549980.9 6396314.7 1369141.7 3365764.3 1406257.9 1751379.9 661180.2 363188.8 1510357.1 2489900.7 5377949.6 4639860.8 2711523.9 6161434.5 903719.9 704227.6 4829150.6 2623464.2 2626644.1 1123694.8 2462766.6 2126375.8 952492.1 2864298.1 4376655.6 1456374.7 2936443 4108572.6 3933573.8 103478.6 1737811.7 413611 282430.4 17948.1 319195.6 1023046.9 4456108.2 1814680.2 4590491.1 5478339.4 3055752.4 3133207.1 1001193.9 4072162.1 2549059.3 3203795.3 2311076 3140306.7 2063038.5 3986274.7 924012 3252091 3001857.5 721515.8 2041154.5 733435.9 4809404.7 3947738 1395075.2 1102841.4 763558.7 3365491.6 1110270.7 596309.5 921382 666428.9 2831817.4 1073675 823518.5 4571353.3 420854.7 6239551.2 4693263.7 1045868.2 4458404.4 4487822.4 2260357.9 3869172.9 3373877.6 4159212.8 3175091.1 2039179 3216866.1 577140.4 1100605.3 3909706.7 3989339 890076.7 1639173.7 3339577.5 3510150.2 2321606.2 1215819.2 3093475.4 1590840 1599259.9 2650471.1 2996148.9 3390585.1 1261679.6 625203.8 1004918.4 4669301.6 1113712.1 2676555.1 8590910.2 489111.4 1205528.9 3145779.2 1907710.3 3420580.7 3393505.4 1497966.8 1720205.1 877959.3 2958266.7 901749.9 4132508.4 4453842.1 2532328.5 2679303.8 990776.5 688616.2 1360983.4 1442714.9 1117286.1 1826223 575142.6 6096883.9 4993861.5 1773202.9 4839762.7 864291.4 723588.6 825103.9 1132594.4 3136707.4 3383827.2 3625372.2 702852.5 2938985.2 4121868.4 2776344.4 882027.9 867675.3 2643831.8 2227370.2 1042537.7 4748478.9 2602531.4 1435954 3108009.9 5800506.6 5490070 4901765.6 2258031.1 3019169.7 4040537.5 4340377.9 1386661.6 1464372.4 1127596.2 3277373.2 3033795 3971581.8 4545951.3 0 1253912.3 1114625.1 749738.8 900686.2 1189032.9 1445332.8 901904.6 1782508.7 274305.5 857180.8 1163662.8 2008971.2 163.0543_99 C08464;C11196 1-Tridecene-357911-pentayne;Tridec-1-ene-357911-pentayne;Methomyl M+H;M+H Multiple InChIKey=KKBHBCOJHHCOCL-UHFFFAOYSA-N;InChIKey=UHXUZOCRWCRNSJ-QPJJXVBHSA-N 163.0543 99 3;3 163.0602_46.8 2896810.9 753650.1 1963543 1284598.7 3016717.2 1650090.7 2110779.1 1768408.1 2242802.8 3382117.7 2058449.8 1572248.3 2416908.9 2280582.9 1728265.4 2205801.7 2454056.3 2835041.5 2408743.6 2481555.4 2561141.1 6091185.9 2718010.2 2871679.7 731503.5 2252291.8 1735853.2 1993503.1 6148193 1116379.6 1708876.3 1378109.3 697146.2 1925899.4 1766876.2 2320826.8 1866878.1 1630024.2 2844475.6 2232864.6 835191 1401765.1 778691.8 3654138.1 2689042 3176615.5 2233628.9 2261633.9 766710.2 1798296.1 731294 392843.7 2100574 795127.5 1924056.3 1691233.3 1968846.8 1539934.7 2158539.1 2192508.9 1587658.7 2208148.4 4776164.8 2134476.3 2517574.1 3775154.4 4595312 2125410.5 2580556.2 2006084.2 889558.6 1191624.5 1869846.1 1207798.1 1524449.1 2609558.6 2244146.8 3007432.7 2630262.2 1233628.8 2296578.4 5775801.1 1464851.4 2839892.1 2895931.8 3221148.2 978482.3 3562396 2659683.5 1547971.2 3477260.5 3452837.1 1537283.7 2087182.5 1844817.8 2185508.7 1249102.1 1590814.9 1903066.7 142364.9 305918.2 355770.6 1827924.3 2741271.1 875702.3 2971254.9 1624275.7 1294452.2 1539285.6 1870432.5 4195278.7 2083125.5 2011158.8 2698363.7 3407300.7 2045081.9 2143472.6 5041667.8 1971871.1 2868324.5 3710959 483457.3 1308521.2 1751473.6 1343349.5 990363.4 1100959.7 2338210.5 2314355.1 3853629.3 4231006.6 1855313.9 2246897.6 1672667 1375038.6 4427254.4 2929696.5 1488722 2630302.5 2202622.8 2766442.1 2058979.1 2854816.5 2999102.2 2753880.7 3342557.7 1664141.3 2837497.2 360260.4 1869543.6 3063046 893560.1 2169641.7 2511018.7 2138461.2 2623148.2 1819493.9 3465948.9 3212997.7 1872084.1 2064837.9 59032.2 3253380.2 1840698.8 1409151.4 2329353.6 987738.8 3008850.8 3500174.5 3299704.5 2920611.1 1804467.2 2295478.7 1763720.8 486827.1 3278330.1 2144881.2 2201457.5 3013665 895191.9 1839280.4 4356190.9 2099566.5 3045423.7 3754472.3 1928682.9 5105785.3 1926630.3 3818828.8 3577538.8 2429368.9 1743700.8 738398.2 2237604.6 1016474.1 2580664.1 961355.8 1506675.3 365724.4 0 966632.1 2536507.1 2730611.4 1226020.3 3621626.7 2936563.6 2927084.8 2614851 4184668 674600.9 2609450.1 3461227.4 819096.7 3729611.5 1845239.9 2731914.6 3062099.3 2755103.4 1425919.3 2502157 2874752.2 2841279.3 2273924.5 1511920.6 3166713 2286051.4 3155581.7 2502165.4 3286235.7 958603.3 2082507.8 63918.3 2719945.2 2386206.9 1183462.7 1752877.9 2058167 4422115.4 3264387.3 2200339.7 2448228.4 1053735.4 2596277.2 2618933.7 237185.4 35920.9 3475347.5 163.0602_46.8 C00478;C01088;C01989;C02360;C02488;C02991;C03652;C03761;C03827;C03979;C06158;C06159;C06474;C06478;C06485;C11592;C16390;C17209;C18028 Lichenin;Lichenan;(R)-33-Dimethylmalate;3-Ethylmalate;2-Hydroxyadipate;2-Hydroxyadipic acid;(R)-2-Ethylmalate;L-Rhamnono-14-lactone;L-Rhamno-14-lactone;(2R3S)-23-Dimethylmalate;3-Hydroxy-3-methylglutarate;3-Hydorxy-3-methylglutaric acid;beta-Hydroxy-beta-methylglutaric acid;Dicrotalic acid;3-Hydroxy-3-methylpentanedioic acid;Meglutol;2-Dehydro-3-deoxy-L-fuconate;2-Dehydro-3-deoxy-L-rhamnonate;D-Fucono-14-lactone;2-Dehydro-3-deoxy-D-fuconate;36-Anhydrogalactose;36-Anhydro-D-galactose;36-Anhydroglucose;36-Anhydro-D-glucose;15-Anhydro-D-fructose;Diethyl pyrocarbonate;(S)-2-(Hydroxymethyl)glutarate;2-Deoxy-scyllo-inosose;2-Deoxyinosose;2-Deoxy-L-scyllo-inosose;L-Fucono-15-lactone M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;InChIKey=OTTXIFWBPRRYOG-UHFFFAOYSA-N;InChIKey=YVYGHRNLPUMVBU-UHFFFAOYSA-N;NA;NA;InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;InChIKey=FFYPMLJYZAEMQB-UHFFFAOYSA-N;NA;NA;NA 163.0602 46.8 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 163.0713_85.8 4728356.1 1163158.6 356098.2 374531 422010.7 8790481.6 2908291.3 612798.4 699127.2 627214.5 2763525.5 0 865685.7 0 0 411314.7 1256805.5 533536.4 126836.5 471948.8 395321.7 3720968 349369.5 2691075.9 994506.3 0 560989.4 0 4143010.5 477559.4 1486456.1 772327.2 952789.7 713970.9 0 878635.2 1497440.9 943674.1 684490.1 514662.3 473264.6 0 3409252.2 3389209.4 2345031.3 0 4224596.4 651381.7 2104604.3 0 1010825.7 1119345.4 4663284.7 3474727.7 454530.4 441175.7 550686.2 533445 0 394010.9 1036454 2854698.4 483766.2 309309.5 271130.2 1385781.7 938881.9 882843.5 0 1492401.1 0 1563216.1 8466146.1 346834.4 3820415.4 0 0 879861.1 567803.8 1988163.4 2721610.4 1988364 529224.2 2131108.2 4143.5 659306 0 455773.4 334776.8 2361732.7 57647 0 0 3414735.4 2145934.5 384858.3 4432341.1 0 561973.7 1568591.7 685195.7 2015787.9 450669 3048228.8 588334.3 483609.5 1146389.3 0 687431.7 719609.5 1463106.9 4678191.7 1486009.9 619014.9 1374218.9 0 0 823807.6 1922299.5 484877.7 0 0 541533.8 714574.8 2729483.5 0 797890.7 2300986 3239574.2 596677.7 0 427651.7 10712380.6 1316542.5 0 0 609182.4 0 535335.7 2285314.3 646282.2 1768320.1 1823004.9 1237828.2 716067.1 0 3133003.8 2119460.7 1225609 597237.4 514537.9 0 743567.5 0 0 0 0 667976.8 752350.3 3598141.8 666464.9 2991715.2 0 7264347.1 0 0 0 0 1645803.1 0 4705401.5 0 609319.5 1558488.7 0 0 552734.6 2358051 2646293.8 0 835105.3 0 0 0 1097957.1 773952.2 0 0 6266287.5 413299 0 759291.8 799774.1 1306404.1 0 0 0 0 494734.5 2942354.5 3148945.3 1948367.3 532014.7 410982 2209773.1 243382.7 0 367964.3 4252862.4 156991.4 0 2877571.4 851164.9 2280023.8 418571.3 0 0 707702.7 0 3580436.9 326924.8 2778136.7 898659 0 560273.2 3325612 0 1029657.3 1962571.8 0 576763 0 0 0 0 0 505971.9 545179.9 0 8533623 509699.2 749775.8 356471.4 3397515.2 421203.6 734325.8 349580.5 163.0713_85.8 C00940;C05572;C19355 2-Oxoglutaramate;2-Oxoglutaramic acid;alpha-Ketoglutaramate;2-Ketoglutaramate;4-Oxoglutaramate;4-Ketoglutaramate;2-Butoxyethanol M+NH4;M+NH4;M+2Na-H Multiple InChIKey=COJBGNAUUSNXHX-UHFFFAOYSA-N;NA;InChIKey=POAOYUHQDCAZBD-UHFFFAOYSA-N 163.0713 85.8 4;4;4 163.0754_136.5 2173198.5 1660269.1 1930332.3 2548598 2495049.6 1783181.9 2048584.1 1639169.6 2560633.4 2916664.4 2309711.2 2258184.4 2831181.8 2376261.2 1895448 2122383 1828315.4 2851570.2 1547087.5 1080410.8 1057740.9 2337065.1 2944388.8 1936679 1911275.5 1549770.5 2444932.8 2960627.7 2068201.5 2311890.5 2297190.3 2448362 1806633 2705094.1 1718669 1641917.3 2935741.1 3063607.5 2914512.3 2743712.7 2765529.7 4761864.9 2768201.6 2910019.8 2342862.8 3257736.2 1828373.8 3552697.5 1016224.7 1926767.1 0 2006789.1 925008.7 2038957.3 1997690.5 2672956 1843986 1062758.9 2491512.1 2586809.9 1925663.8 1857141.4 2162276 2363386.5 1881162.7 1865322.8 1724837.8 697925.3 1386454.1 1909420.9 2623831.2 315625.1 1610420.7 3083574.8 1429497.2 2428847.9 2441423.2 2021123.8 2526104.8 2753813.7 2178886.4 1931327.3 2282471.3 3291212.7 2840379.7 2087129.7 2563505 2112023.5 3034491.6 4338460.3 1131137.3 3087952.5 3096970.2 3102884.5 2916929.5 2859357.1 2960079.1 2338348.8 1385553.7 2064648.9 2180352 2983814.9 1588372.9 3712233.5 3236772.6 2832753.4 2944658.4 3113454.5 3160786.5 2195382 1757909.3 1918976.6 1449947.9 2404114.5 2638624.2 2912463.7 1884169.6 2983972.2 1974667.1 1340746.9 3939929.8 2846138.2 2594338.9 2229487.2 1149700.9 2357889.6 816738.9 657610.5 2165496.9 2681624.1 1316298.5 1958528.7 1897009.2 1233486.4 2541613.8 2809285.6 2913408.1 1249212.5 2005108.3 1454527.4 2088598.5 1938956.4 2179051.1 2056748.8 1726360.4 3048780.3 2158576.4 2047648.8 789686.5 3094935.4 1626261.5 342533.3 1844127.8 2086777.4 1532532 2699440.6 2240118.4 889611.3 1820741.8 2763028.9 2643508.2 1728102.8 2517433.3 2129203.3 2618129.5 2593113.4 2690698.7 2656815.8 2243044.1 1681322 2895418.2 2668251 2624942.5 1165896.8 1952414.6 2568180.6 2075702.6 1824087.4 2881609.2 2440861.3 2546957.9 1354600.1 255202.6 3490158.6 3068789.6 2409982.1 2182922.9 2088964.2 2648742.4 4077141.6 3659462.1 1853774.1 3057920.4 2153496.5 2978624.6 1627786 2484815.3 1777293.1 2506908 1142485.8 1706282.6 1942332.7 2658615.1 3216526 2656149.9 2084479.1 1023311.2 2701050.1 1747563.8 3015904 1940501.9 2977563.9 3094726.8 1900507.2 2359187.2 1672491.2 970733.8 2948630.8 2490901.6 2974105.1 3630757.9 2970123.3 1771407.4 822366.9 3195883.4 1280221 1956389.2 2604758.8 2968737.8 2374972.5 2617711.3 1863104.2 1158920.6 1770751.5 1576354.1 2934684.3 2432441.3 2976580.1 3146083.8 3182989.9 1889047.7 2084643.6 3463914.2 2025113.1 1038733.9 1384054.6 3107361.7 163.0754_136.5 C04314;C04514;C06205;C06358;C10472;C10475;C10490;C12088;C15419;C20269 cis-12-Dihydronaphthalene-12-diol;(1R2S)-12-Dihydronaphthalene-12-diol;(1S2S)-12-Dihydronaphthalene-12-diol;trans-12-Dihydronaphthalene-12-diol;12-Dihydronaphthalene-12-diol;Methyl cinnamate;3-Phenyl-2-propenoic acid methyl;Isosafrole;p-Methoxycinnamaldehyde;4-Methoxycinnamaldehyde;Safrole;4-Hydroxycinnamoylmethane;p-Hydroxybenzalacetone;4-(p-Hydroxyphenyl)-3-buten-2-one;trans-2-Phenylcyclopropanecarboxylic acid;Eugenol quinone methide M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;InChIKey=AXCXHFKZHDEKTP-NSCUHMNNSA-N;InChIKey=ZMQAAUBTXCXRIC-UHFFFAOYSA-N;NA;NA;NA 163.0754 136.5 3;3;3;3;3;3;3;3;3;3 163.0754_185.5 2326510.8 2579921.7 2583488.4 4425345.1 3374188.4 3198158.9 6511253.3 3647054.8 1920890 3952774.3 2737464.1 3774216.6 3781718.1 3452243.8 2463275.4 5779415.5 3747857.5 2482534.4 3336318.1 2762045.8 3154921.7 2508245 6352830.5 4489821.1 4250544.8 3645794.7 1718885.6 4346951.1 2754348.3 8150028.7 4385469.5 3143083.2 3450899.3 4033706.2 4241130.4 3156611.5 4165551.4 4239763.8 4598225.2 4498649.1 2454088.5 2670843.8 6009794.3 2866277.1 4839494 5743211.3 2675607.7 1780223.8 3649610.2 2061213.7 2743813.6 4092895 2214910.1 3244398.3 3685615.4 4892514 3076848.1 1988565 5309281.1 1727571.5 2399766.4 2259500.5 2723422.7 3705222.3 3444020.6 3378418 2044093.6 1951156.4 5285485.6 6103649 3709787.9 4007099.5 5997574.3 3402641.6 3233948.1 6275278.6 4114086.1 1729127.2 1788501.4 4205589.7 4746314.9 3010937.4 3541673.1 4341136.2 1256187.7 4278751.7 3343265 1876002.3 3673181.5 4252710.9 5677554.4 3102710.3 3255102.9 3269449.6 5343801 4288095.7 3115598.7 4136458.3 3844488.5 4837507.9 7192617.1 2819321.2 3217942.4 6474124.7 2704666.1 5740372.8 2373325 5791340.7 2102256.7 4959554.6 1872877.4 1952936.3 3789479 2903375.8 3084884.7 3213239.1 2575232.3 5206051 4896784.1 4321142.2 4795141.7 3453410.9 3469353.2 4050464.1 3430858.6 3633729 1828456.3 2767478.4 5471788.2 4148386.4 5964360.7 3082941.6 3090705.9 4874928.7 2933304.2 3908997.8 1437007.4 3387346.6 2493075.3 2708596.3 4868157.4 2037914 4123721.7 4249036.2 4040661 2955194.6 2759132.2 3351086.3 4498767.3 3361176.8 4753221.2 5730971.2 3233304.8 5355038 4531996.4 2708926.1 4793018.6 3059180 1489229.5 4964082.5 2954624 4065659.3 3954512 6443928.5 1795385.2 959648.4 3800154.6 3063583.1 5636021.1 2546083.2 2626897.5 4517885.2 3198411 3035768.6 3642826.1 4031731.9 4255602.1 1764314.4 3931497.3 3988207.2 1894201.6 4316904.8 4086551.5 3556117.8 5079770.1 3090672.1 3490297.8 5267878.9 3568644.8 5861797.2 4409541.6 5532456 3670635.4 2702872.2 3876802.2 3872340.2 1284717.3 1150724.5 3553955.4 2964981.1 3288242.9 4794903.8 4639683.3 3966607.2 1333486.9 3397523.2 1680523.9 3157520.4 3481792.5 5005351.5 4177082.9 2764568.3 2908006 4393206.5 3133950.5 2941185.1 3912473.7 5026522.6 5452187.6 3973972.3 4885736.3 3217418.2 3203523.9 6332652.4 3362590.3 5400491.6 4325070.9 2168094.5 3398392.8 4879654.6 3405951.7 2777096.7 2847149 1959444.8 5293267.1 7027153.3 1916521.7 2890023.5 4811288.9 6585550.5 1330735.6 5301371.4 4125929.7 3215113.1 2601438 4416974.8 3289735.9 163.0754_185.5 C04314;C04514;C06205;C06358;C10472;C10475;C10490;C12088;C15419;C20269 cis-12-Dihydronaphthalene-12-diol;(1R2S)-12-Dihydronaphthalene-12-diol;(1S2S)-12-Dihydronaphthalene-12-diol;trans-12-Dihydronaphthalene-12-diol;12-Dihydronaphthalene-12-diol;Methyl cinnamate;3-Phenyl-2-propenoic acid methyl;Isosafrole;p-Methoxycinnamaldehyde;4-Methoxycinnamaldehyde;Safrole;4-Hydroxycinnamoylmethane;p-Hydroxybenzalacetone;4-(p-Hydroxyphenyl)-3-buten-2-one;trans-2-Phenylcyclopropanecarboxylic acid;Eugenol quinone methide M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;InChIKey=AXCXHFKZHDEKTP-NSCUHMNNSA-N;InChIKey=ZMQAAUBTXCXRIC-UHFFFAOYSA-N;NA;NA;NA 163.0754 185.5 3;3;3;3;3;3;3;3;3;3 163.084_154.5 1415610.3 1038636.4 1255407.9 689714.1 1341587 726997.7 721843.3 857733.9 523834.5 620730.6 791406.5 441004.2 846355.3 715160.9 864881.2 410903.7 1224137.4 1181232.8 1349647.5 1782043.9 893517.9 1004778.3 668985 828872.4 1322408.9 954547.1 870826.7 1021589.6 2252219.9 1178591.6 1214168.3 931415.3 717280.2 350566.3 801226.7 664659.4 606279.4 826349.7 567485 667767.5 380152.7 0 561851.6 1341320.1 1111875.6 1688880.6 1363406.3 560637.4 494388.9 0 1299219.6 1058061.7 1839044.9 2331632.1 557521.3 974091.7 526442.4 665499.9 1242433 1110164.7 1110502.3 1261242.8 1468355.6 626293.1 1499987.1 1242225.4 885260.5 869203.1 1769826.8 2095452 641112.9 831650 790827.5 1320990.7 1115814 1037295.4 916852.6 1285591.6 1328449.3 989478.6 791737.3 1379958.7 1966504.5 565495.9 680099.2 848584.2 762580.7 835791 1030895 538737.6 738414.7 416427.4 604528.4 650658.9 566903.9 1051915.4 839092.1 454822.1 463249.1 840613.8 939161.7 512873.3 471132.5 1065303.6 1488476.6 993391.3 1043249.4 1265375.3 795887.1 1511409.1 1819669.3 1301175.6 2283906.2 940504.5 1059418.2 969963.7 570707.3 678133.4 810325.2 514021.7 645263 1133086.5 609356.6 564215.6 561032.3 484250.4 1758587.6 719589.5 464185.1 776205.4 574414 1283686 1132606.9 851203.3 537450.5 849778.9 661588.5 0 818556.3 897109.7 1076384.8 834071.9 936687.2 718433.2 1188114.9 946019.4 2303762.1 803809.5 1396886.3 856034.6 0 0 646622.5 0 0 602513.5 571864.3 0 490121.6 1402311.6 814631.7 918910.4 0 727960.1 668540.4 1549183 556758.8 797939.4 484484.4 864077.8 916081.1 611033.8 875139.3 0 0 0 1151510.5 2729978.9 1103874.1 1264542.8 949019.8 917338.8 0 0 1207815.9 0 832027.5 479803.2 1394454.7 1081014.3 807571.6 938687.7 825033.6 1665887 790649.3 613627 0 0 961104.5 816048 426764.3 556635.8 1384246.6 877991.7 1310718.8 1102886 1414945.5 1581464.9 1177106.3 1063667.3 1341929.7 1024078.9 1891115.8 1876518.2 1659879.3 1329653.4 1142707 1618206.4 623767.4 940715.8 920338.9 1726964.3 909507.2 1086257.9 1325884.6 851756.4 702769.9 1479899.5 798133.3 865020.6 1377255.4 754936.1 427241.3 461013.9 0 496274.4 762277.9 837267.7 829230.1 620504.6 596432.3 581351.6 424125 0 270114.2 346811.9 388987.6 163.084_154.5 - - - - - 163.084 154.5 4 163.1077_155.4 706908.9 537101.9 271117.3 40766.9 710243.4 0 481333.7 615819.4 0 555267.9 763812.5 0 0 0 0 896269 614349.7 0 465025.3 869924.7 487097.3 0 423260.6 416892.9 885674.1 716266.1 687961.6 469952.8 499574.1 280210.1 325304 515142.7 274798.4 691598.1 1237868.5 426851.3 0 0 0 147509.3 0 0 0 461145 1023044 461320.5 691247.6 0 276607 0 1607863 1426731.3 1806703.2 865900.6 470975.5 356415.3 464459.7 1031582.5 453442.7 401026.7 518969.8 538550.4 654160.4 513322.8 921817 947882.7 692583.3 1259723.3 834684.7 1011353.9 579285.3 285092.2 348148.4 721334 913807 525516.7 674590.9 543225.3 683963.9 356066.8 267538.2 638191.5 1034984 609388.9 402270.3 278275.7 230089.1 512813.2 421948.9 0 355822.2 624592.3 483936 208206.3 0 344634.8 308947 748286.9 312710.5 928142.9 1156361.4 1062968.9 651900.1 463938.7 1087055.2 722236.1 384289.8 577247.6 415677 653170.2 552788.4 607875.9 947272.5 410384.1 458669 417257.8 327060.6 374243.4 302008.7 0 0 447838 254801 940515 471063.3 452741.8 484895.2 401295.2 445235.7 489999.6 485921.5 471417.9 692286.3 553403.9 629352.5 454730.8 573480.6 0 379885.3 850379.9 804858.9 251524.3 353927.5 498367.5 853279 367659.2 604541.3 510986 2177095.3 696766.2 2000020.6 0 0 0 510492.1 0 0 547315.1 0 703626.9 0 0 0 0 0 669082 0 0 556644.7 492902.8 435970.2 0 0 0 0 0 658640.4 1084310.9 637967.4 603231.4 543028.5 408983.3 0 0 640516.5 0 0 0 604111.8 471530.3 0 458224.9 0 717996.5 382748.3 395925.8 157604.3 137507.2 665546.7 303790.9 532481.4 554358 756327.6 337829.2 535141.1 438891.3 785881.8 1190800.9 686059.8 0 883275.3 439633.5 1334357.8 1009203.5 976350 565621.3 702588.7 592604 306848.5 391364.8 553886.5 589975.5 360465.3 1519170.7 828899.3 320386.1 448370.9 1011382.2 527694.7 259604.3 417498.8 0 592768.2 317865.8 0 0 381731.4 189769.7 690875.6 270459.9 206153.5 0 554854.6 0 0 0 416287.8 163.1077_155.4 C01028;C02627;C16741;C16742 N6-Hydroxy-L-lysine;2-Deoxystreptamine;L-Hydroxylysine;5-Hydroxy-L-lysine;L-erythro-5-Hydroxylysine;(5R)-5-Hydroxy-L-lysine;allo-Hydroxy-L-lysine;Allohydroxy-L-lysine M+H;M+H;M+H;M+H Multiple NA;NA;InChIKey=YSMODUONRAFBET-UHNVWZDZSA-N;NA 163.1077 155.4 3;3;3;3 163.1094_66.6 7408075.3 11167990.8 8630137.4 8697346.6 12827000.2 15368925.6 10252224.7 10215824 10593623.5 8889509.9 13139885.6 9414150 10005891.1 11025171.7 9052489.2 10875577.1 12317639.1 16106607.1 11325283 10608670.5 6418357.7 13009466.2 13077282.9 11665204.4 10443659 9565526.7 9099329.2 10342926.8 11455474 18582353.6 9637382.9 16054244 14278111.2 6715285.6 11580002.2 11246801.1 10733958.2 9972313.3 10802955.9 11760378.5 10046602 14563276.1 10835042.1 11046769.9 8737343.7 8761811 8860334.2 11872739.7 9750325 10870965.4 11087978 13522031.5 9598145.7 9150060.8 7917147.8 13333618.9 10678438.1 9119797.5 9972080.2 9680128.3 10832232.4 12112551.7 8804135.5 9588707.5 11831034.1 9291253.6 13856873.7 12375314.4 11326220.5 10602808.1 13416083 12827685.6 7804255 8185860.6 8861704.5 9410249.5 8929036.6 8771824 10859390.2 10532144.2 6642961.9 9843615.3 11796599.2 8506592.5 13698997.4 11073081.1 17076472 12498754.2 14273750.8 17809772.9 10866370.2 9808374.6 11047449.2 12655349.5 12185574.4 9909517.4 9640860.2 11083455.3 9790988.9 13677739.4 13396145.2 9437289.7 9886470.3 11398868.2 13373663.2 12518633.2 9303039.9 8857539.7 12446405.3 12708583.3 10827985.5 11723261.8 10996999 8060079.3 14442435.1 10729450.3 13062930.5 11331140.8 7502747.1 11978279 12841586.6 12005741.8 10792723.7 9669525.2 9333957.3 8893207.9 5595744.3 8224383.3 9135779.9 10774965.2 13563012.5 12678287.6 12680795.6 11223801.7 16213154.4 14162767 11104172.5 5330459.3 13040354.7 9894600.2 12383233.6 9582597 14667060.6 12243175.2 10165245.9 8504150.9 9284667.8 8883565.3 13758001 15042581.2 13793771.2 7542104.2 14701696.5 12940360.5 7406360 9325007.5 10099721.8 12065720.3 9188631.7 11710997.3 13360459.5 15125645.7 9243358.7 7975639.9 14716125.2 9359077 14970644.7 10042782.8 10851292.1 12540342.2 7811633.6 7606015 9928662.1 10488000.7 8809175.1 12874218.3 8237462.9 12581573.6 10595792.9 11794204.4 14031557.8 8174979.7 9365609 9213510.3 10950544.9 9905997.8 10511754.5 11428130.2 10036934.4 10072184.3 10181193.6 11832169.7 12954858.8 10778173.8 14427323.9 10898807.4 9520765.4 6394166.9 13057603.3 11516248.3 7586439.1 10270429.1 11558478.7 14388975.9 9660782.1 9988321.8 13138768.8 7318970.8 9087497.3 12200083.6 8352304.3 10984731.2 14004167.7 9150905.8 11764958.9 9137049.6 10522515.7 10402323.2 9827658 8621433.1 11977073.5 11201333 10287721.1 9489230.5 12146450.5 11088436.5 16919886.3 10688832 11694744.1 11737340.7 12162600.6 16827931 8365121.6 11928666.8 11596824.1 9037803.4 14232364.4 10093806.6 16579621.3 13545216.2 12356039.9 14815533.3 10913224.7 8532691.9 12359088.4 11586647.5 9372963.6 163.1094_66.6 - - - - - 163.1094 66.6 4 163.1118_236.4 1379547.3 732523.8 705721.1 1047565.8 715705.5 0 949591.8 813671.9 1249046.7 512478.7 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185575526.5 172588614.5 200285462.8 243063719.9 288900108.5 227875898.7 224153496.6 270770905.2 273077547.3 297086380.3 147458910.3 236542878.8 103991232 219688608.9 221126996.8 189165113.7 234332853.3 219093002 268499640.8 335133402.9 220708969 184917005.8 192159525.4 227496532.5 175891344.2 163.1158_64.9 C00318 L-Carnitine;L-gamma-Trimethyl-beta-hydroxybutyrobetaine;Vitamin BT;3-Carboxy-2-hydroxy-NNN-trimethyl-1-propanaminium hydroxide inner salt;Levocarnitine;(R)-Carnitine M_[+2] Unique NA 163.1158 64.9 1 163.1329_18.9 21257206.5 6456141.2 25431517.9 25331382.4 3478794.8 2771116.8 4646921.4 4789225.1 3149231.7 1903210.9 4406986.6 3059357.1 3347260.2 2833287.8 4154573 2830163.4 1602354.2 2324066.1 4140804.8 4751342.8 4011454.4 4038454 2935435.6 2772085.2 3834027.7 26821034.4 28408267.7 3977910.5 3686821.3 3807234.3 3286493 4275817.8 3988803.3 1983224.1 2887228.9 2955998.3 2199421.5 2650723.2 3359695 1631488.9 2687539.9 1714475.1 4072515.4 4958131 2976740 2055211.4 4290544.2 2738168.6 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3298399.4 6569261.9 5046042.1 6431970.2 1481300.5 2342179.1 5737979.7 2542089 10649852.5 4322657.6 1662511 1700109.4 6553288 4462992.2 4206584.9 7523068.3 6004994.5 3314886.6 6384253.8 5516231.6 6501435.1 6654949.6 4767257.8 6608782.6 6292904.7 9608925.3 3995533.6 10505422 7253256.8 4866334.5 4803613.7 3338984.3 7896217.4 6955468.3 4099484.4 7646362.4 7309232.9 6631330.1 6515826.1 325647.8 9808981 3678867.2 10223769.7 12628911.3 8248575.7 5802718.1 6084000.8 6674356.7 8822736.7 9903857.9 5887959.1 3997786.7 3324895.8 4104318.1 2506052.6 2673689.6 1875509.1 2552978.2 8143699.8 4591383.8 3226469.3 9606148.2 4224438.1 4694538.5 6889516.2 5617227.2 6146027 4726191.7 7119480.2 1724378.9 5240236.3 9167044.1 2243578.3 6949762.8 6290796.4 14672338.8 6815679.7 11432490 8973764 6997147.3 4657969.8 7249864.2 3989782.1 6474660.5 6222455.6 5292074.5 4082072.1 5393834.5 2223288.2 5094542.9 3143789.6 9426920 11603857.7 8782922.5 12867977.7 11619366.5 13480242.5 7298059 163.1329_286.8 - - - - - 163.1329 286.8 4 163.1482_25.8 1265077.3 6802891.6 2544533 2790884.4 5760786.8 6023561.4 2775229.7 2622761 3452210.3 5985878.2 7478741.6 3559388 1482035.2 2636098.8 2771754.5 2912323.4 2025834.5 4127180.6 6455771.7 2801843.6 3779406.4 4091657.1 2434717.6 4282716.1 3574334.5 422497.1 5578691.8 3800696.5 3847611.8 8401768.1 3109800.9 3001976.7 6007355.3 2738273.9 2376357 4649675.6 5351917.9 2932933.8 3661485.1 3853611.3 2789314.3 4549260.5 4753281.8 2964884.5 4049118 4650703.9 3061870.7 2837557.3 348200.3 0 3997368.9 6120284.4 685599.6 2266369.9 3998731.7 4450643.6 4603689.2 6791114.7 3822017.7 3871592.1 3500228.5 5934311.6 3548400.6 3833475.7 2460008.5 4890918.2 3188526.5 2314500.1 4286149.5 3590472.3 6547033.8 3365966.4 3017823.3 3650701.3 219968.1 813245.2 2598197.8 3800366.6 5151026.2 4577569.6 4799808.4 4159087.1 3395150.3 2315481.4 3149733 3368620.1 3985120.4 2001185 3791302.2 2675220.7 2650907.2 5021417.8 3046685 1981323.5 2823537.7 4540475.6 6692407.7 327905.2 267689.6 6363778.9 4260637.6 447354.7 212221.1 2630311.5 5695848.5 4025348.7 3587486 3228297.5 5281466.7 5603481.9 2803361.6 4508435.5 3815027 2965304.9 6455630.4 2277686.2 5776479.5 5471488.1 3696713.1 4253871.1 1470350.2 6764429.2 3450345.4 229553.4 4380244.3 4964838.4 2188570.2 2312442.4 4120135.4 4525360.8 2362942.2 6153619.4 4113154 5743222.1 3703458.4 4976790.1 2640393.2 589665.9 5501321.4 4691243.3 2900279.4 3199603.8 1683257 1526013.6 3644398.7 4122222.7 2437981.8 4328544.6 5786898 5640672.7 1106856.2 3215747.3 6873293.5 2892574.1 1659639.4 3520222.9 3476079.1 3730935.3 2347679 3940524.9 3359076.5 2778654.4 3860936.9 5768533.7 4987546 3439004.7 3274668.5 3304301.9 7000278.3 2473206.3 3510517.4 3106390.1 3365929.7 3502191.2 58714.1 5100203.7 5729442.9 3506267 4824659.9 3667665.4 7319629.1 1940619.9 2747097.9 3173214.3 3065235.8 2631077.9 4086469.7 3648379.7 1443247.6 3307913.6 1838502.3 2826537.6 6701731.6 4186718.1 6019753.3 2526875.8 243199.8 0 5957393.4 6755913.8 909548.3 1000615.7 3112269.1 7627544.1 4117878.8 3462383.5 4772006.7 3074835.2 2933994.4 4822500.4 4436572.3 3507518.6 5619314.7 2727631.4 4037908.7 2341110.2 6255911.9 3449657.9 3525169.6 3922206.1 4852100.1 4310239.4 1703410.3 0 6193612.3 4009822.9 5603207.2 3061433.5 3169826.2 4334992.4 4645970.9 4282017 2758627.8 3174772.9 736827.1 3687595.5 2312771.1 3608245.5 6115732 4003273.1 2169033.4 4580202.3 2853584.1 627558.8 0 4096222.9 2274081.1 163.1482_25.8 - - - - - 163.1482 25.8 4 163.4986_119.1 3112012.6 6519226.4 4924983.5 5524915.1 3105408.9 2834485.9 3522018.6 0 0 2473498.1 2625484.4 3592605.8 3488398.3 2527935.4 1832494.3 3096841.4 2201427.3 2190162.1 3523762.8 3208142 3996723 4270861.9 3044653.6 0 3342923.8 3239155.1 6424561.6 2781922.7 2903633.8 2548024.6 2025262.3 2927234.9 3246197.3 3950516.5 2609646.4 3809824 1803611.2 4242513 2753450.2 2232850.7 2607763.1 2903689.3 2461754.7 1774536.7 3047311.9 2919278.5 3136775.7 3696018.7 4373269.7 4317081 4611147.5 7003943.3 0 0 3142713 2216908.4 3601651.5 3382293.1 2069304.5 3088103.1 2562795.7 3636820.3 3558219.7 3537085.3 3215666 2862697 2772221 2348009.3 3199411.7 4057493.9 2576538.9 3297716.5 2934441.4 3343095.1 0 0 2780753.5 2051250.8 2935997.6 3173253.2 3107412.1 3776524.1 3256972.3 3724769.2 3475648.6 1923240.3 3588146.2 2485717.7 3080242.2 3253357.6 1948785.4 2657443.5 3416269.2 2864478.5 2123474.2 3479982.3 2612551.5 4566607 7032484.2 5634709.6 7123903.8 6328856.8 3798326.5 3269617.4 2922569.9 3006835.1 3753530.5 3069957.3 2714291 4227026.2 2583131.5 3667033.5 0 2375444.5 3129872.8 1281498.5 3390626.6 3142580.3 3826286.1 3074230.6 2450353 3209626.1 2244241.3 4567011.1 2225438.2 1978436.7 3359213.9 2952988.7 3097026.7 3052269.2 3513989.2 2493398.1 3713630.7 3425715.4 3148543.8 3212013.7 3829202.4 0 2762214.3 2696160.8 4027240.5 2340608.8 3533519.4 1644484.6 3962777.8 2685187.6 5314892.5 0 0 6504249.2 4612061.2 3855035.9 3213435.2 3174578.7 2919980.1 3809591.7 3058069.2 1913336.2 2558211.9 2588962.7 2720477 3441843.8 3628015 3442405.5 4342432.8 2729293.5 3689115.8 3616113.6 4467104.8 2165730.1 3121751.8 2201656.1 2541159.6 4858641.4 4326838.6 2918416.1 1742933.4 0 2686568.3 1890174.7 3790181.8 3169801.8 3304296.2 2886420.5 2919900.6 2547471.3 0 4119764.7 3667372.4 1842809.8 3469449.2 4142993 3712807 3576101.3 2859611.9 2301072.9 1219902.7 4000928.1 5576664.8 4929289.1 5175360.8 0 2272487.3 1451978.7 3888217.3 4376453.4 3826638.8 2423010.7 0 2585530.8 2706360 2180626.7 3404118.2 3331928.3 2706951.8 3726584.9 2823518.7 2898237 2920518.4 3175188.9 3577132.3 2705933.5 7144311.4 0 2743058 3105054.7 4129629.2 3722052.2 3990331.7 2051719.2 2781584.1 4252614 0 2282999.8 0 2598206.5 3252301.6 3281088 2489292 2374390.6 2910392.1 3796422.7 2885973.2 4911643.8 2019676.1 5171286.8 3211057.3 163.4986_119.1 C14445 Tris(2-chloroethyl)phosphate M+ACN+2H Unique NA 163.4986 119.1 4 163.5635_98.2 1850238.1 2194831.6 4899590.5 5090426.9 3644713.9 1554524.5 4296409.4 3227991.7 2056565.1 1560541.7 4890679.3 3705177.6 1985379.1 2490225.7 4161914.8 2258169 2066075.9 1877666.3 1610247.7 2017602.1 1590099.9 3381629.8 3067446.9 4035487.3 1562256.8 7253774.7 6588456.9 3765785.4 3283208.7 1770919.3 2244483.4 1817370.6 1888746.4 3418554 3478633.9 3262944.3 1946867.2 2288055.9 4652640.5 951870 1052243.2 1202533 1349440.3 2861374.6 4491986.9 5516461.7 2328452 1752784.8 4111549 4141449.4 3640898.9 3665055.8 5674014 6928399 2400056.9 2117798.3 3633718.6 2677651.9 3758723.8 4181961 2822178.5 4221656.2 4406278.2 4745377.3 5918322.8 2999470.7 1702933 3489511 2138144.7 2909837.6 1383921.7 1423539.2 1893932.9 1968310.5 6339904.2 6251735.6 2581996.6 4703047.1 2285346.4 2424749.9 2109203.3 6249136.1 3105100.6 4000544.2 3227756.7 2462219.8 1413592.4 2771535.5 1632192.8 1740580 3326110.4 1633983.1 925426.7 1737522 1550227.8 3567754.7 1629866.2 3939317.7 3809826.6 2524335 3023548.4 4986278.9 5138198.9 3945198.1 1716858 3392791 2400100.6 1545588.3 1783744.9 2509095.2 3960747.5 4928925.8 2774444.2 3416780.9 2520988.2 2164852.6 1744698.5 3058436.8 2730393.1 1369086.1 3296098.9 2360234.5 1428977.1 3855500.9 1896779.1 1272990.1 3015845.1 3112599 3759185.7 3342710.5 1933421.5 1281193.3 1568736.3 1920760.8 809082.4 2976173.9 3068301.6 5978750.3 1999208.3 3206169.3 3303737.6 1356295.4 3807983.8 2593879.7 2166093 5623577.7 7411068.2 6804527.1 5203562.7 1949805.8 6145518.6 899210.6 1901715.3 2508356.2 2769966.4 1765223.7 1475697.3 3988065.6 2055902.2 1691115.9 1576038 2050904.4 2090832.4 1620704.1 1548642.8 2900356.1 1239948.4 1822599.7 4373432.6 5094865.1 3949208.9 3006986.3 3026230.1 6065949.2 1442555 2573302.6 2397940.6 4902031.6 2472648.8 3149065.6 2743886.2 2592159.3 2731917.3 2069654.1 3353831.8 2054976.4 6732569.4 1995076 6608807.4 1582082.7 2010535.1 3262847.6 1797829.9 1846389.3 2334301.4 4053049.2 5638077.8 4207909.2 2927463.8 2672038.5 4525289.5 4025332.7 2410913.5 3272160.9 5225972.1 5048627.4 4040763.5 4062293.5 5148644.9 1901192.4 2099150.4 3430881.9 1176471.4 3767462.9 2048862.1 4648488.1 2760898.9 3974747.1 1124166.5 2306412.9 1760042.6 2170962.2 6567626.6 5956963.8 2745960.9 2582607.6 3862871.1 4452108.2 4780397.7 2513906 1988729.2 891461.8 2138994.2 2128815.1 3546468.9 1077790.4 2395870.9 5256626.5 1571709.9 1284019.8 2119617.6 1016242.3 2248315.7 2495478.7 2075396.4 1253340.8 1272715.1 163.5635_98.2 C06817;C14854;C17934;C18278;C18279;C18280 Alprazolam;9-Hydroxybenzoapyrene-45-oxide;9-Hydroxybenzoapyrene-45-epoxide;Clobenpropit;910-Dihydroxybenzoapyrene;Benzoapyrene-910-diol;45-Dihydroxybenzoapyrene;Benzoapyrene-45-diol;1112-Dihydroxybenzoapyrene;Benzoapyrene-1112-diol M+H+NH4;M+ACN+2H;M+H+NH4;M+ACN+2H;M+ACN+2H;M+ACN+2H Multiple InChIKey=VREFGVBLTWBCJP-UHFFFAOYSA-N;NA;NA;NA;NA;NA 163.5635 98.2 4;4;4;4;4;4 163.9778_61.7 10533964.4 81083531.6 16595592.4 15766067.6 5879199.2 4541018.4 5918556.5 7806488.5 8226103.1 13845943.1 5571918.5 5264893.3 6848287.9 5732351.7 4873371.7 8651178.5 4235355.1 7918896 6484426.3 10835581.8 8041050.7 5099388.6 5094276.3 3955973.3 5731257 16149777.9 16493651.6 10077036.8 5210364.6 7864495.8 6413927.5 4998413.5 6900779.1 6017041.8 6905353.6 6059635.2 4845605.3 6754987.8 7134015 8148362.6 3419892.5 3878373.2 6397319.7 7964514.3 12144692.7 6902548.1 10191132.7 7659667 16191278.4 15907129 85637531.1 83351843.1 18323121 18277117.8 5450083.5 3987557.2 7652031 9128835.5 3441508.2 6912040.8 5375504.7 2809032.1 7449968.4 4641433.3 3725838 5922997.5 5026561 5466456.9 5288757 7663932.1 3796903.7 6443882.7 5783647 6977934.1 17790952.7 17653364.4 3822747.8 5439057 6713163.6 8029888.9 5949981.8 6479346.5 10653633.5 8810772.5 5918610.1 7880523.9 8865686.4 5697323.1 8731299.8 6443337.1 3597376.4 4650339.5 13070289.1 3148232.3 5226262.7 6473557.5 12529164.9 16241128.9 17083152.5 78971284.4 74161498.1 15511437.7 15248784.7 4986906.8 9454643.3 10252415.7 5833729.1 14709434.2 2889790 7181885 5103464.3 6892092 7234335.4 7371052.9 6117656.7 10308871.4 6233108 4910017.7 9953776.9 6781615.6 5085189.1 4933974.6 6646299.5 14842509.8 8056864 7841743.6 8796999.5 8363961.4 6289574.3 7698525.8 7334048 9286654.5 8865890.2 7901083.2 8202317.3 5544345 5310225 3433139.5 6705414 3750279.3 4748619.8 10447462.6 8052703.2 5613586.3 7081825.2 6167358.4 18630255.7 18250812.9 92015253.3 79247892.3 14833934.3 8688066.5 3773548.3 4460022.5 2426861.3 3645516.9 3146171.7 5223245.2 7100691.3 4531306.4 5868133 7272916 2185109.8 5274917.5 5801330.7 7306403.5 5840639.4 12325421.4 4048374.2 3000254.1 5298963 3911053.5 6194812.1 18334898.3 11870829 4024959.2 5406879.2 9515501.2 8881362.7 9978231.3 7056070.9 6927242.5 7106367.9 8017184.1 17905242.1 9383694.1 8816537.8 7976027.2 8457914.7 7426904.6 10878445.7 7876821.2 10347721.8 22860182.3 8545875.8 8662345.7 18614760.3 17023698.8 82973072.2 82565146.7 15484162.8 14203125.6 7834953.4 300221.2 5981456 6925258.7 4680268.4 5048566.1 9236954.1 4293291.9 8076871.1 5016396.6 11271767 7016433.1 8311198 4163605.5 5665311.2 6604603 8081445.9 6173240 7998530.1 8028360.9 16450623.3 16828049.7 5053898.2 11823929.2 3369693.3 7247578.9 4908761.2 11614534.8 7096885.1 32328746.5 6663621.6 6195123.9 1660907.3 6947171.3 9563553.6 9289231.9 5617794.9 5508636.7 6434192.2 2664637.9 8967893.4 15546276.1 13944643.3 75836847 4141414.2 163.9778_61.7 - - - - - 163.9778 61.7 4 163.9899_287.8 4878809.7 4519249.6 994151 1482916.9 4521956.2 12459448 2566553.9 2991793.2 4512220.6 11294709.6 3794728.8 1926401.5 13196074.7 1719224 4434804.5 12377342.4 1731961.7 2485987.5 5247757.8 48916177.2 3247983.5 2280271.9 1769532.3 3156438.5 13696007.8 1409340.5 2638142 5673529 2773035 1196861.8 1734943 1749668.2 1476182.1 1136053.6 2971613 1673165.6 2031557.1 1962915.2 8763536.3 3382135.2 1808324.4 4580001.9 5991355.3 2342350.7 1516002.9 1755869.2 1851882.9 2016968.4 904297.7 1310474.3 1975715.5 3128835.1 0 10352560.5 1807805.5 0 0 5784130.5 0 17303288.3 462375.5 55665.6 13774499.7 12112116.1 0 12468523.1 0 35051156.1 7113823.2 0 5085396.7 9053958.4 8461419.2 20176046.1 3471447.9 6140720.4 0 0 0 4281359.1 8580865.5 5289450.2 0 0 0 11142119.8 53966.9 0 228460.4 0 10148082 4348269.3 11331054.5 0 0 3659119.8 5282937.1 0 0 0 217655 4606376.1 483304.5 905383.7 163477.5 1019850 9629975.3 874058.5 6009930.9 1611756.5 8747244.2 2319445 20578368.8 1087869.3 6116361.2 1132188.4 5139799.8 928675.5 976748.7 981525.4 1776662.1 3157892.2 1389001.1 325959.2 840930.7 882938.3 8607772.1 1233330 1543678.3 2166309.3 1214461 1626577.7 902014 2629692.5 1269478.9 1541729.8 1482425.7 2334593.8 25468421.5 1711278.8 9787499.3 1192338.9 2301864.5 1520238.6 546321.9 17976939.5 34260000.8 6498688 861975.7 291318.2 6869126.8 501890.6 19979128.8 920749.4 41986968.6 855328.9 5433459.7 1174162.7 5087421.9 9820503.1 1240240.5 1204428.6 7211614.2 1468999.9 963926.4 8253192.4 6829236.2 294647.1 766214.7 4226213.9 1166718.5 829647 7642581 1523567.5 368050.1 561077.9 590494 13574303.2 460206 701290.3 455429.8 224415.8 922893.5 1047360.6 941597.4 603853.2 9759056.5 7449480.7 4690924.3 9611186.1 717600.8 984359.3 1029141.8 8078673.4 472720.8 14463123.8 0 11594707.5 1182529 24151497.3 2604575.2 1737298.4 1920375.2 0 1661536.9 2692825.8 5979781.9 1777066.2 2712814 1951732.9 2930265.6 2074706.2 42129368.1 2775355.3 2362875.3 2605144.6 7074464.1 2374289.7 2488678.4 2603195.4 2967808.6 1513133.5 3402407.9 1450227.5 1920341 1656043 1933845.8 1807194.3 2015988.4 1593474.5 4656388.4 2956976.1 2438018 8277959.3 5682197.5 2520380.4 2263937.5 2607847.6 2056173.1 3047506.5 2380866.7 9094280.9 1623638.7 2254156.9 1732505.5 1758050.8 2136524.2 163.9899_287.8 C12833;C18967 235-Trichloro-ciscis-muconate;Butonate M+2ACN+2H;M+2H Multiple NA;NA 163.9899 287.8 4;4 163.9906_211.3 3890880 2522878.3 2886938 2337587.2 5013000.1 14121842.2 1574871.6 8461706.4 30002222 20862740.4 24490457 1642741.3 16009529.9 2457514.7 3055754.6 1294252.8 1442975.1 7369438 4359593.3 1443045.5 5913161 6507664.1 1837975.9 22701494.8 7406384.6 1900765.3 2151439.6 2362364.9 3528706.5 1449083 1462866.9 1843338.2 1062683.9 935072.8 12829764 1022240.1 3791782.7 3009485.5 8623953.3 12430351.6 1295847.7 1315011 1883044.3 3170539.8 5421457.6 1250998.2 1328652.2 1900261.9 1508389.4 1816761.8 1539525.8 7304868.9 11645191.8 15748214.2 4041181.5 243911.8 0 6374384.5 272667.8 21892305 78179.1 0 1498631.7 5227902.3 25224321.8 4643447 13670629.5 15808863 5783814.9 9888954.3 2282795.2 2580620.5 833950.2 545960.2 15639432 6437880.5 909822.8 207359 6118826.7 10372005.4 7312835.9 360701.2 11054749.5 232264.8 0 278152.2 0 5088611.4 115256.6 0 9731033.8 0 4401770 0 127693.4 4096320.5 20275741.4 541963.2 0 212293.6 51674.1 6457662.8 6782867.5 0 760445 273239.1 6149516.8 470337.5 825694.2 14171508.8 19196122.6 4089444.5 17877983.4 5270448.2 1485453 878549.9 1570081.3 1080839.1 14111786.4 343472.9 423466.7 1789539.3 3460760.4 1350269.3 933724 2277938.5 306971.2 1090741.9 15804780.7 16372474.7 1142658.2 862388.3 16091124.3 8239972.6 837351.7 732987.2 673489.4 6822913.7 1186121.6 598764.4 8541518.1 72303.4 22904878.4 699508 400676.8 13456887.9 9071879.8 4034734.6 478533.6 4576667.6 17673758.6 191031.2 13845066.1 488893.6 21325001.8 339547.5 15929436.7 357154.9 2096360.4 909322.5 242377.8 2263863.9 6912189.4 392027.5 7733.4 3865621.2 8090575.1 730116.5 6926020.4 960983.2 888551.9 23010033.3 19650496.3 8553677.2 703593.4 3277612.3 314855.5 397521 1068745.5 3550729.8 412709.2 119337.2 830317.3 16993776.9 224050.6 4198795.4 16138303.4 15843434.6 2484255.5 4763185.3 791690.9 788384.4 337092.8 8324459 1044959.1 234220.8 1651609.7 6709634.9 8386897.7 26221047.1 2512246 2535384.4 3027858.5 2592141.1 2649131.3 2688919.6 7013369.7 20381081 10850078.7 2234916.5 1401887.5 3211596.1 20781662.4 2962748.5 2691536.4 8449414.2 2780399.7 2778281 4165940.3 4557637.2 2867712.6 16890793.7 3457936.9 1644352.3 1560500.5 1994442.6 2066899.6 2340693 2013422.1 2135976.8 3981586.2 2158567.9 2196008 14875164.3 9061205.1 2174540.8 2567018.1 2118561.1 2286202.1 2412729.2 2844717.7 2015504.2 1821175.4 1462614.3 1367767.3 2459967.9 1985130.4 163.9906_211.3 C18967 Butonate M+2H Unique NA 163.9906 211.3 4 163.9948_118.3 5749594.3 3352695.3 6193836.3 3998715.5 3327696.2 3697068.2 3253077.4 4026992.5 2696905.2 3394434.8 2576382.9 2254772.6 3669831.8 2855627.4 3217696 2881581 3038411.2 2518146.7 2653111 2671776.9 3290322.7 3267409.4 2168602.1 3293690.1 3439550.7 5423168.7 4042963.1 2404539.3 3187614.9 1874703.6 2853273.5 3070955.4 2080159.5 3182532.4 2812468.8 3775532.4 3147515.7 2699360.8 3268999.9 2970626.2 3083387.8 1629353.3 4160230 3009569.2 3271554.9 2221159.1 3304412.1 2611340.8 4775262.4 4747519.5 6859091.5 5972665.6 6252967.8 6240359.9 2678759.2 2427626.8 3179406.8 3348988.4 3194755.3 2667761.8 2820046.8 2525468.3 2479638.9 2714369.7 3163730 2556990 2275851.5 3316822.9 3043710.5 2578351.1 2878841 2845199.5 2814521.9 2755508.7 0 6512382.6 3428763.8 2843098.7 3163555.6 2755246.2 3253875.6 2586582.7 3078014.7 3239979.8 3054507.6 3167987.5 3377098.7 3169820 3464354 2854843.9 2268164.7 3393771.8 2385780.6 2943527.9 3363602.5 3876693.6 2630167.1 5098701.8 0 4880803.5 6518789.6 3354632.9 4567854.8 3809406.2 2437443.5 3983636.6 2781436.5 2444694.8 2260818.9 3426051.1 2033692.3 2599626.3 3058546.1 1592013.1 2529011.2 3169082.1 3762176.3 3439431.8 2951955.2 3273026.4 2888457.9 2562149.9 2886459.2 6854253.3 2568404 3818553.2 3331026.2 2862701.9 3558055 2512249 2776071 4066777.7 2260099.7 3510361 3067791.5 3619306.4 3375613 0 2997861.9 3642195.1 2554126.6 3022456.2 2996232.4 3461953.5 2849132.6 3915918.8 4624756.1 5346180.2 0 5130850.8 6256542.2 3897226.5 2525013.5 3502117.5 2691779.1 3377043.6 3094987.6 1784354.1 3665595.7 2929064.3 2719883.8 2103559.4 2805752.2 3317608.1 2511145.9 2467393.7 2401673.1 2388072.6 3226994.1 3399033.7 3741339.8 4050516.8 2877534.4 1613552.2 2588297.8 4051344.9 3421535.6 3595032.1 3790102.5 3353510.5 4094185.1 3965758.2 2366066.9 2742472.3 3485976.3 3735832.3 2663415.2 4138283.2 2546529.1 1693719.6 2769587.4 3191640.1 3765008.1 3765535.2 3745002.9 2763200.7 5307802.1 3864982.2 6317627.6 5594574.5 4307031.7 6701421 3613108.7 2290426 2895037.8 3233914.7 2962905.7 2508181.4 2053038.6 5666008.6 2511966.6 2677390.6 2251677.5 3023435.4 3158077.1 2636606 2924359.6 3144034.2 2584921.7 3276478.2 4866373.4 3102160.4 6354831.2 4766735.1 2279406 3291190.9 3881590.9 2644583.9 3080363.2 3081232.9 3117979.8 2911248.6 3481669.8 2779540.9 0 3054822.8 3067100.2 2662550.5 3754051 2437421 3174197.1 3063104.9 3019213.7 3337920.6 0 4462195.6 3336763.4 163.9948_118.3 C14281 5-Nitrofurfural;5-Nitro-2-furfural;5-Nitro-2-furaldehyde M+Na Unique NA 163.9948 118.3 4 164.0132_121.7 0 9049739.5 6301601.3 3246202.5 3376257.7 3149508.5 3829083.5 3627839.6 3203803.3 2971024.8 3203423.6 0 3531030.1 1278133 3018222.4 3674934.8 4173241.4 3156883.2 3775331.4 3436313.2 3975109.6 3940819.6 2578958.3 2750349.3 2957529.8 6289060.9 5669560 3988084.7 3672170.2 4071500.4 4017726.3 3973523.1 4227220.2 4167540.8 2181012.9 3753865.9 3520415.8 3697501.7 2718654.6 3799706.9 2304894.3 2915381.9 3736591.4 3170800.8 2463435.9 3331552 3602488 4256906.1 4927855.7 4237697.6 7445096.5 5624256.9 8287829.6 8732204.1 2654497.1 3174896.3 2542562.6 3544644.2 3745927.5 2761515.3 3085223.4 3349786.4 2296883.6 3467493.3 1997797 4163344.6 2907892.1 4044912.7 2980247.7 3839557.3 2509946.3 3733686.8 3424954.9 2885870.3 6038369.7 6000200.6 3751741.1 3039001.5 3691219.1 3279556.1 3180858.8 3802753.9 4313905 4206008.5 3783367.9 4040353.3 2966566.1 3063095.8 3166190.6 3462695 3785721.4 3343038.5 2709936.5 0 3767813.8 3560727.3 4209629.3 4335853.4 0 5945410.4 4991350.7 0 0 0 4217325.9 803293 4485254.8 4082036.8 2636867.6 2978073.1 2484372.2 4925986.1 3706657.3 2400388.8 4117083 3512638.5 4163924.4 1736652.3 4256060.7 2868493.5 4043492.8 4112886.4 2546314.1 7333412.9 4541407.5 3290203.5 2682136.1 929624.6 3702917.5 2943551.1 4116342.5 1441085.3 4214439.4 2730839.1 2476739 2773081.2 3867264.1 4766471.5 4977813.1 4440537.5 3281510.4 4247501.4 4425127.2 2230702.5 4034587.6 4413076.7 5157845.4 6626363.7 5090895.8 5358188.6 7663548.1 1512540.4 696093.5 4479117 4145782.7 3262652.3 1605738.8 3710720 4642092.8 4629585.6 4929889.7 3283248.9 4376618.7 3390459.5 4508151.3 5321823.1 4237896.1 3917402.4 4023315.1 2054500.2 2334733.1 3269588.8 5377392.2 4949790.6 4216342.9 3060260.9 1335701.8 2335940.7 3776084.2 3338545.9 3967497.6 6333346.3 3016262.4 3711637.3 2571164.3 2711560.3 4563533.1 3782269.1 4211173.4 3902662.3 2466704.3 3626957.7 3031973.6 3189601.6 4475669.4 4102936.2 4938781.3 3321189.3 3254164.5 4951809.3 3832545.7 3465265.8 2823396.9 2620104.2 2083585.5 2009331.8 3048652.8 3725414.4 3085838.8 3668460.3 1840085.4 3029091.4 3384451 2853508.8 4577740.8 3303391.5 3992818.5 3986422.4 2006404.3 3324290.5 4729342.5 2824384.1 6449245.1 8473722 3466740.5 2467437.7 4879904 3137131.6 3887760 4529177.3 2922831.2 2579544.6 1937665.9 3965971.1 4336411.7 2243221.5 4766778.4 2169389.6 4579800.1 4123211.4 3514821.6 3075783.8 4346706.9 5194496.7 5433996.6 6678023.8 3821853.9 164.0132_121.7 C01102;C03537;C05702;C12147;C12215;C18716 O-Phospho-L-homoserine;S-Acetylthioethanolamine;O-Phosphorylhomoserine;L-Threonine O-3-phosphate;L-Threonine phosphate;O-Phospho-L-threonine;Iminoerythrose 4-phosphate;Imino-D-erythrose 4-phosphate;Diclofop M+H-2H2O;M+2Na-H;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+2H Multiple InChIKey=FXDNYOANAXWZHG-VKHMYHEASA-N;NA;NA;InChIKey=USRGIUJOYOXOQJ-GBXIJSLDSA-N;InChIKey=PXPUXFCEGUOIKX-PWECYVOMNA-N;NA 164.0132 121.7 4;4;4;4;4;4 164.0295_69.1 126085280.7 110579810 121029965.5 119143324.3 96385658.2 188748621.8 155825677.7 146939399.8 145295482.3 136725250.1 179838333.6 128776150.2 100180579.2 134460597 201379751.1 119988835.4 122766925.9 112861732.8 169309277.1 169546971.2 153807826.9 166062038.4 135159535.6 115421234.1 158322413.4 115625515.5 111259598.2 150532768.1 201750840.3 176637193.4 145049134.6 156348944.6 135923469 113254187.3 150237110.1 139431977.6 136191010 157317287 185944418.9 108236070 88456232.7 125007165.5 199976159.2 156031920.1 134866288.3 215344078.3 149770325.4 159609002.7 115786011.2 109980359.8 123051252.3 137289955.7 121324943.7 126539123.3 101920742.7 151900761.3 179297846 194524690.4 162467316 162530594.2 183621574.4 203472676 164476222.5 98592034.7 180529839.5 164624849.5 143745440.3 135424764.8 175290697.8 153163504.3 169009892.9 129666013.9 178246714.8 201404015.2 118586841.3 122202533.9 116076523.2 211484141.4 139923087.8 177882889.5 117802743.6 179889858.8 155701495 130548644.6 148144197.3 141206601.3 144320648.9 105919533.2 163882642.7 97988848.2 157356670.4 96468867.7 137601580.4 167690808.6 140773111.2 130064966.7 118261833.9 104403955.8 100254151.5 124259628.4 135507978.5 116813461.5 111246403.4 136798602.9 180769193.4 154050342.8 180629936.5 138525021.5 127163335 212147409 165318344.3 155555663.4 180568104 152398306.6 166251371.2 129061734.5 112562851 106897942.4 124672317.9 159026170.5 122405619.1 148161300.7 157930762 115681272.9 157696542.5 112420072.5 188660486.2 161513905.1 131086349.1 170383800.1 132938780.5 118533641.1 178357560.2 166006546.6 126906961 110998842.8 155477318 32451126.7 172380722.6 115480210.9 118105688.9 135023768.1 141846071.5 130059300.1 121432189.1 166735869.1 154368214.3 152419833 179566938.8 124528095.7 151602106.6 67679876.7 116257896.7 110082701.5 131723221.4 106573811.7 164329359.1 101641387 91468686.2 130916741.1 144082725.5 135774869 106691238.7 150299315.6 139508612.7 146213290.6 155865944.9 181396791.3 204361613.5 205829062.5 153641870.1 146322048.4 136161579 142926905.2 87916947 130402466.7 143791705.1 158474926.4 145462960.6 164726819.1 228831435.9 121525257.8 180294920.3 149286962 164761685.3 170304297.4 135118270.2 129158212.3 142709426.6 141148189.9 136079204.7 162827000.5 132736323.3 175846287.2 142787689.5 138735392 137449532.7 86824412.4 135728735.1 129868114.9 113056314.7 109335220.9 164864186.6 154777484.4 156969715.6 169132284.4 156331166.4 237095305.4 166180630.7 107139023.8 144860439.2 145408047.3 162830417.8 179451801.2 154056800.6 163060488.7 180422005.1 161722586.1 152687371 161700179.5 141040994.1 171890534 120818707.7 122028652.5 174583422.3 170118152.1 145425519.5 139496270.6 179186867.6 137751590.2 159315195.3 124020363.4 151015914.1 168125271.5 48878942 130064438.7 126335273.2 145636418.1 101215121.5 199398157.4 139549265.2 154629416.9 118002399.7 108400588.3 102634338.3 113472068.5 118568923 164.0295_69.1 C05519 L-Allothreonine;L-allo-Threonine M+2Na-H Unique InChIKey=AYFVYJQAPQTCCC-HRFVKAFMSA-N 164.0295 69.1 1 164.0669_101.7 124932979.7 480889515.8 373865230.3 375598003.9 141437536.7 104888248.2 121816671.3 101405802.8 119342795.4 102478398.9 115342547.6 106387203.7 84574667.5 85192239.5 122957823.3 88565451.8 114439540.2 134085463.6 109196237.5 114697511.4 128248078.5 107895805.4 91054464.6 128194388.3 97561711.5 413179137.3 408213878.3 93313040.9 142607646.7 95230428.8 113507912 89635632.7 124371326.4 122404415.2 156321957.1 115054292.7 135202455.1 120645252.1 121221129.3 93147088.4 121054589.1 110274255.2 114139161.8 121434413.5 160277664.2 161492238.5 161296666.9 123766389.8 267045251.9 253471328.5 574342202 501739113.4 477610332 518334779.1 104049038.8 104527318.2 123581264.3 126696197.7 108340618.9 108385972.7 133243042.6 114908090.6 130643636.3 114593176.8 143894727.5 129190878 109927913.7 100789545.7 111735682.1 145637865.1 95858105.8 103159624 124678235 124143835.4 428483270.4 439795810.2 121878964.3 146347470.3 123575395.6 120436917.6 119247938 153183827.8 155517814 144703357.4 108257146.3 118921083.2 116306096.7 111460703.7 113795767.3 97667859.7 123959096.5 99392423.6 85206116.8 101625749.6 124517874.7 127471885 125700015.9 287651387.3 289248709.6 476507668.7 584118870.2 390492434.8 397714243.1 141764301.5 137127918.5 140849344.4 143706385.1 107427239.1 116303572.2 131701999.3 135393144.8 147447127.9 127914409.1 127816227.1 132989456.6 123647840.1 115128987.9 101838894.7 115376574.8 99478338.2 121454692.5 119603427.1 112732041.5 250729740 133275066.8 106731032.9 130112144.9 115231667.6 110564393.8 119720585.3 85696082.1 105091218.8 115310201.1 133479854.5 80989897.8 105924425.2 113678113.3 131594488.1 102190290.5 132080360.1 119653424.2 111712336.6 128555757 97626285.9 128568077.6 163363421.9 392062461.1 376689412.1 611935991.1 393298297.7 495212196.9 66262837.5 70305356.5 74864767.8 94024950.5 71007221.5 71762378.9 116453758.8 87252996.4 96809329.2 97552855.2 129436600.7 93771645.9 106813968.4 77988072.9 187539229.3 98218530.2 112459068.3 162954954.7 138062893.6 134333585.7 160032732.3 112119003.4 549634463.9 118238052 112085788.5 142359235.8 156053428.6 135147019.6 170546113.1 162185433.6 166485802.8 102505150.6 140762234.1 134267779.8 130347546.4 141853606.4 121708176.7 212755131.9 103973079.7 137754659.6 151184316.6 142762741.2 147599835.3 131966184 138628911.3 345528398.6 173702777.2 472203947.2 528099798.5 339385775.4 296440017.2 133642492.1 99394988.9 125102729 154191800.9 117480572.2 127176374.7 138371811.1 100687927.2 134341477.8 136674535.8 32045281.5 117726140.3 137018023.2 141545791.2 126839775.3 142787211.5 84733031.3 113953154.6 136802255.6 140594357 550907750.1 535315571.5 169144451.6 152937206.9 156489740.1 132402621.5 113014230.5 125457227.2 122378710.6 78103985 102718176.4 123410231.1 94971645.3 81960325.4 142707704.6 154146468.4 103713016 101997948.9 88390667.5 83405027.8 143516442 249367252.8 207082179.9 260861603.7 108222259.1 164.0669_101.7 C20639;C20651 O-Ureido-L-serine;(2S)-2-Amino-3-(carbamoylamino)oxypropanoate;(2S)-2-Amino-3-(carbamoylamino)oxypropanoic acid;O-Ureido-D-serine;(2R)-2-Amino-3-(carbamoylamino)oxypropanoate;(2R)-2-Amino-3-(carbamoylamino)oxypropanoic acid M+H;M+H Multiple NA;NA 164.0669 101.7 2;2 164.074_36.5 5276325.7 3971373.2 4902481.3 3454857.2 3293579.1 5675311.9 10493223 3570254.8 8185007.6 29579426.1 6618841 2614505.9 5706063 4272213.4 4823166.4 3294764.5 3358519.6 6686562.9 13001675.9 2698111.8 30028792.2 6942352.4 9001181.3 2367695.1 4928301.9 4832807.8 4982183.2 16042784.5 2870334.6 3703477.3 4428844.9 4573479.7 11378196.7 25702387.7 5942095.9 12774759.2 2872432.7 2473805.9 4444226 4424063.6 5679261.5 3550931.8 2586440.1 3979290.3 29989609.4 4973180.1 2952283.5 3855131.7 4168747.3 2500500.2 5689538.3 9085946.7 3194119.4 345400.4 9846614.3 9203506.7 16560185.2 20373707.8 19188913.7 0 3494329.1 2933202.6 9882415.3 4332620.2 0 5507697.1 3277404.2 1758736.1 10827894.6 24603551.1 258295.7 0 13473398.3 12311790.8 3652955.7 6994622.6 2428897.7 15967386.2 539967.7 1773627.9 19167013.5 0 9089805.5 5937647.2 5670750.2 2149910.2 2254753.3 3751907.8 4650029.2 19927275.8 5066840.7 22281310.6 1752028.2 7242731.3 992672.1 2910163.1 6548221.9 4844008.1 5518075.9 6762596.4 5356358.9 8590304.1 3947849.9 6100895.9 21334104.2 22529231.8 4215411.9 3668974.7 3884477.4 5303196.8 1623556.1 5261075.7 320608.8 4992177.8 2257155.2 13206534.9 2905159.3 4112498.1 4449318.8 10704996.9 1687550.9 2472134.4 3532784.9 4855321.9 22801888.8 4223683.4 3659033 3731967.3 473418.6 5236570.5 7645084 17526770.8 593993.6 10186895.1 15396953 29580806.3 2449868.9 0 9797420.4 6221454.6 2239809.2 19897892.8 1347261.6 142472.6 1991574.8 251266.6 7023461.5 10242075.3 10832064 5883966.5 9523215.6 1139240.8 6280509.3 11501785.3 18045026 0 2193507.3 8628806.8 3246290.7 8505260.3 4025650.7 850253.2 4831419.6 6238624.9 5855661.2 25746672.3 23555346.8 8854286.1 3998621.2 6455831.9 15484505.7 10116265.6 1898771.3 9766610.4 3875897.8 3304149.8 2554799.8 0 451686.4 3500157.2 12542134.4 3318788.5 10421386.3 0 9533712.6 4322998 5618611.5 11769759.3 7759569.8 866760.1 3499428.2 1688665.4 13138527 5396632.1 8649074.8 0 8801913 2946050.2 11639720.4 6522741.3 5060088.2 6149668.3 3585734.6 5570086.3 10551786 4834650.1 18188254 1374044.5 2514129.1 2199331.4 5581396.5 6906423.3 6528783.7 1530779.5 1698756.7 20857353 2371767.8 16897898.3 7861653.1 2199369.2 1403893.1 21178791.9 5043263.1 8567487.1 8055280.2 3879025.8 2751071.2 8400713 10790890 4447384 20847294.6 4215248.7 2785723 9528319.4 0 36079015.1 6915914.6 5475155.1 3732493.1 2989088.2 8241681.8 2315030.5 1158854.9 162725.4 5800755 5813762.9 205603.2 164.074_36.5 C11227;C17213 Ethionine;Homomethionine M+H;M+H Multiple NA;InChIKey=SFSJZXMDTNDWIX-UHFFFAOYNA-N 164.074 36.5 3;3 164.0918_78.7 3560674.5 4454787 4037451.8 3184680.4 3551715.8 1895792.2 3164385.7 1519419 4662668.2 3588717.5 2913350.1 2350050.2 1179425.5 3119121.3 1983682 699847.9 3470139.2 2928933.7 4205879.9 1630542.2 4571130.2 2986517.7 2554174.6 2883999.6 2953223 3043792 2555115.4 5031786.3 3458840.8 3474141.8 4588032.8 2311578.2 3131356.5 3999210.6 3536154.9 4107435.4 2346837.5 2855756 2530088.9 2045406.5 2071194.8 1857264.4 1777030.8 2742012.5 3899491.8 2709582.6 663525 1875562.3 3027677.9 3588650.1 5153364.1 5911825.3 4898593.6 5456345.8 2538556.8 3205922.6 2199988.3 3121495.6 3264395.7 3832139.7 1212627.6 3564681.5 4440966.2 3532178.6 1748864.3 1298292.8 4627831.2 2560843.9 4471345.6 3347505.3 1436604.4 1881979.7 1753840.9 3643264.5 3194176.3 2460142.6 1890689.8 3447082.3 3342537.4 2599706.2 3168618.7 3345303.1 4402343.9 1872385.5 3265714.4 4638723.3 3130225.4 3638436.7 1941527.9 1921393.6 1520516.4 3095217.1 2191978.3 2774139.5 2131379 2611442.3 3295542.5 2266260.1 2500286.7 4303469.1 2581989.4 3761958.4 3812520.9 3094659.5 4948699.4 4066836.6 2270163.1 2997652.9 2295939.7 3618946.9 3762153.6 4251127 3477156.6 4162687.3 2728966.3 4328953.1 2308537.2 1828989.1 2833239.6 2873895.1 2444251.1 2488860.6 2482137.1 2659896 1901610 1946096.4 3260766.3 2503834 1735360 2360786.3 3529128.3 3628292.9 1498209.6 3835524.6 3074878.1 4168770.3 1284785.8 1849611.9 3862332.8 3227291.9 3020779.7 3914479.5 2886759.3 1888160.4 3090670.5 3292666.6 4383034.5 5304332.6 7192697.4 3649910.9 4147713.7 916801 2434065.6 1917363.4 2303325.9 2032585.9 1032360.8 2686411.3 2363302.8 3774455.7 2899750.5 2539321.3 1770705.8 2156479.8 2692110.8 4275725.7 3247325.9 3216075.5 3163364.3 2391186.5 1522152.3 2049558.9 3335100.2 4614556.1 1460091.4 2165024 2888669.9 6284286.4 3891215 3772115.9 3874347.3 3080101.3 2528960 2085913.6 2859509.4 2465997.4 4424255 1897626.3 4808246.1 3327253.4 1266120.1 2782591.4 2753236.6 2639700.7 4521718 3973478.5 4366515.2 2586921.8 3899483.4 3807795.6 2312281.8 3448345 745875.8 2906891.8 3864816.1 1265472.6 3298078.1 3624949.8 2711097.4 4301299.5 5117068.6 5785956.8 5206373.7 1706408.7 4555614.7 3016296.4 2491486.1 4210500.4 2042043.6 2474448.8 2103718.9 3281024.5 2917655.4 4066268 3490943 2787482.5 4088087.8 3586694.5 3978552.9 3595866.5 3915603.6 3221767.1 1309989.4 2907961.1 1179070.8 1652452.8 3486821.2 2404234.2 3243055.3 1931301.3 2524112.4 1977387.4 2188192 1702538.7 2601441.9 2142879.8 3492678.4 164.0918_78.7 C10141;C10143;C15478;C15479;C16843;C17580;C20311 Deoxymannojirimycin;DMJ;DMDP;25-Dihydroxymethyl-34-dihydroxypyrrolidine;D-Fucosamine;2-Amino-26-dideoxy-D-galactose;D-Quinovosamine;2-Amino-26-dideoxy-D-glucose;Deoxynojirimycin;Moranolin;2-Deoxy-scyllo-inosamine;NN-Dihydroxy-L-isoleucine M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;InChIKey=LXBIFEVIBLOUGU-UHFFFAOYNA-N;NA;NA 164.0918 78.7 3;3;3;3;3;3;3 164.1168_64.3 8998226.3 14108512.6 12144565.3 14084823.7 16836360 20740760.5 16532093.5 13054253.9 17015340.7 12619049.1 10099703.1 13492870.3 14465587.8 18360532 13113810.8 14767038.7 18747869.6 24431121.6 14115368.6 15192689.8 8153091.9 20666145.8 20881570 13716405.5 18689432.8 13445917 13348075.3 14670239.4 19460185.9 20328078.4 13578167.4 22245478.1 15994531.9 8812762.4 17160485.4 14839499.4 14193499 15930382.9 17394217.7 18963629.2 15602487.5 22193966.9 16453911.8 17033461.7 10346077.6 13518648.9 10283580.3 19004285.8 12837286.2 13086812.3 14337100.9 13257556.8 10469720.6 10441954.5 12962675.3 18337193.8 14414326.3 12361496.4 13247714.3 16557937.4 14660770.4 12293595.7 13648227.5 13210890.4 12663622.1 11304083.3 21257038.9 14218314.6 14433091 13357716.1 20474979.4 17157061.1 13410690.6 11556128.8 12611922.5 11577366.9 15180277.9 11490442.8 15590770 14291673.2 10796207.6 12676908.9 13935276.9 13199658.4 22516603.1 15583406.8 25411247.9 17121774.2 20765719.7 25834696 15922056.3 14123982.6 18458701.2 20053874.4 18880939 15407029.7 12887811.2 14695208.5 15370862.6 15821639.8 13671487.5 12364360.9 14231146 16128630.5 15757638.7 14500272.7 12274596.3 13520679.7 17272990.5 16028660.8 18680935.1 15777868 15436487.9 13601609.2 15552466 15967254.3 15687052.6 15799122.3 11554522.3 20051097.3 25110702.3 11079865.7 17348336.7 14140514.4 15327867.7 14972650.9 9862886.4 11819136 13852599.5 17162965.3 19674415.7 17835448.2 16558690.1 17734920.3 24539016.5 19623768.8 15663182.9 7367889.8 20171503.9 10983849.7 17834514.2 16898885.8 19045559.7 18324430.7 17661405.5 10802444.5 11674636.4 10437586.9 12064642.5 20240727.3 17006462.5 11494614.1 29185207 15993888.6 11579894.1 13283507.2 13726322.6 14587448.7 16819270.7 17281127.5 20326513.8 21239639.6 13796259.9 11182113.1 20553864.1 12162614.6 22073588.3 12497270.7 12821980 14519935.7 9744967.9 11457228.2 13817249.3 13465081.4 14630580.8 14043141.5 8900480.5 15936039.5 14545655.7 16189651.9 14241598.9 11922085.7 15015763.7 14341063.8 15164246.8 17473371.6 15644724.5 13183986.5 13823999.4 13990940.8 16733610.8 16860378.4 18040785.7 16851058.3 22563025.2 14115381.3 14481109 14703487.7 17243536.9 15063324.5 12281428.5 14423045.8 15000455.7 19972725.7 13802949.8 15598768.9 16025980.2 9814865.7 13281505.2 17647563.5 11883509 14999738.3 17589710.6 11681823.2 13778953.2 13508193.1 12226204 18062195.8 12682060.7 14726015.2 17675022.3 16885306.7 12817011.4 13820326.1 14746939.4 19618034.8 24165642.5 14566536.1 16601512.4 19337621.2 19316370.1 20731381.8 10397182 17614069.4 7085980.8 15513533.5 17955531.7 14156547.7 16065224.7 17118104.8 20811037.8 27963172.7 16438960.6 14870607.9 15719536.7 15741365 16328065.5 164.1168_64.3 C03114;C10160;C16933 Dimethylbenzimidazole;56-Dimethylbenzimidazole;Myosmine;36-Dihydropyridine M+NH4;M+NH4;M+2ACN+H Multiple InChIKey=LJUQGASMPRMWIW-UHFFFAOYSA-N;InChIKey=DPNGWXJMIILTBS-UHFFFAOYSA-N;NA 164.1168 64.3 4;4;4 164.1282_216.9 1607261.6 2624456.7 2331844.6 2169406.9 2058872.7 2392050.5 2255096.5 2173469.8 1307691 2175362.2 1698420.7 1726795.6 1123580 2163837.6 3199969.5 5933048.3 4075375.7 2095024.3 1500610.4 1962100.8 2849107.8 1976264.2 2638475.9 2148028.6 1101169.7 2068798.9 1959165.5 3037820.4 1730682.2 2453613.2 2375973.8 3141710.1 2476281 810911.7 1633549.3 2241565.3 1510033.5 2681666.4 3634215.2 2076945.1 1105583.9 2247254.4 2425022.6 1783925.5 537285.1 2430468.3 2528645.8 2121505.7 2007001.5 1661147.1 1336853.6 3389942.5 1644465.9 2134447.6 1244137.1 2513449.3 1972134.8 1037207.5 1472447.7 1853321.2 1658587.5 1702919 1116974.1 1172354.3 2032652.9 1999631.3 1312522.1 2210672.9 2388370.4 1101629.1 1381715.4 2341627.7 3017077.5 1338813.5 2498428.8 3465765.3 790638.6 2652872.4 1847744.9 1598861.4 3139410.1 2070541.1 3056008.3 671618.1 2115664.3 1820725.8 2419622.8 3387574.3 1802259.2 1992813.6 1168090.7 2912652.7 2209335.9 2911330.4 2104623.9 2883548 2241454.9 2872555.5 5196237.1 3105927.5 2100756.8 2856366.1 2606397.9 1938725.6 2077050.9 971112.1 1589235.1 1803866.1 1791298.9 3739351.8 2056763.1 3661552.9 2977892.6 2439714.9 1730504.1 1947881.1 1428430.4 2176297.3 1972988.4 1848906.4 585276.9 2162003.5 2213443.2 2932099.4 1431735.7 2476173.1 1638070.3 1565204.8 1265089.1 2173091.8 3067730.4 1339676.4 1043282.4 2449450.3 2621319.4 971561 1128882.5 2028394.5 3168792.3 3538266.2 2038966 785752.6 1735740.7 2021917.7 3377956.4 1322778.6 3387483.8 3378705.5 3901377.7 2723060.8 1376866.8 2955306.3 1433247.3 1993516.7 1915650.1 3186313.5 2175339.8 3769133.2 1822761.4 1650318.8 1939712.8 4195002.2 2973804.8 2339997.9 2191713.5 1186544.6 2050775.9 2998250.1 1760321.8 2366636 1514083.8 2186502.2 2693707.4 910364.3 1001800.9 1820832.8 2188304.6 2704751.9 2778724.3 530666.6 984047.1 2371876.7 2214491.5 1147011.4 2216720.8 2592544.3 1747779 1350068.5 1097162.5 2612411.5 1943063.8 2467534.1 2744414.8 4281881.1 2398098.6 1264056.1 3281573.6 1209293.5 3711855.3 3296514.7 2284689.8 3631965.6 1570986.9 3675397.2 3627443 2471441.1 1200086.4 1208212.3 1814667.4 1468209 2841064 2336955.2 3210427.9 1606724.8 1681168.7 2058992.2 2507467.2 2420289.6 2221390 2138658.9 1870848.4 2874266.7 3218404.3 2421946.8 2151756.1 2629186.5 1385965.3 2616180.4 3323666.4 1449778.4 928526.7 1821979.7 2416147.4 1876261.9 2325451.6 2242855.9 928900.5 1775457.9 1005570.9 2056693.6 681887.3 3595352.3 1167278.1 1771601.5 4631510.6 1199228.7 2583728.1 164.1282_216.9 C15140 33-Difluoro-17-methyl-5alpha-androstan-17beta-ol M+2H Unique NA 164.1282 216.9 4 164.1283_266.2 1812271.4 2503702.8 2928340.1 3004849.2 2548080.3 3174745.7 3028945.3 3842839.2 1574486.3 2583146 1271608.8 2780881.1 1382986.9 1337228.1 1309596 3363364.8 1802466.6 1599205.8 3488542.2 2475742.2 2552321 3998812.8 2080358.8 3006195.4 2527679.4 2863377.3 1833656.4 2520020.5 929719.5 3113628.8 3851494.8 1315699.9 1788360.7 3003492.9 3477578.8 3678428.6 2625160.7 2086706.7 3728676.5 3460869.5 1996542.7 2480914.6 3396696.2 2937713.3 3346510.1 3932324.5 1782741.8 3269767.4 2794324 2086403.1 3253040.7 3450171.3 3220009.9 2754148.4 1972755.6 3091612.6 1119661.9 2653351.9 1781024 1400138.9 1908335 3132704.3 1862838.2 2613575 865413.2 2429486.7 3444587.3 3276091.1 1644861.4 3123823.6 1932817.3 2055187.9 2560788.9 3256717.4 2462987.5 1688990.6 2071548.7 2659250.8 2945651.1 2486396.5 1676890.9 2323053.2 3027492.8 2800848.2 2797526.7 2790234.5 2084215.5 3454907.5 3019029.4 2049579.9 3455507.1 3227122.4 2737545.1 3668958.8 1590099.3 4027544 2945434.7 2040191.5 5273556.9 2388961.3 3188490.1 2184996.9 2946714.9 1575787.4 2647519.7 2196819.9 3185320.5 1487547.2 426046.5 3449192.2 1767998.5 3354832.8 2561320.3 3351527.7 2947011.2 3093246.9 3217232.6 3227332.7 2160200.8 3155499.2 2951714.9 2714869.6 3323906.5 2986486 2710379.3 3638397.6 1693903.1 2305805.1 400735.6 2295567.8 1729931.5 2672312.9 2703631.8 2140503.9 3706919.6 1061372.1 2627466.8 2507005.1 2835341.9 4043659.1 3697312.6 3317479.9 1532482.2 2518693.5 2521727.5 1539458.6 3144429.6 1998373.9 3305570.2 3060037.2 1573109.4 1724169.7 2577394.6 2494837.4 1190500.8 1711160.1 2858893 2051722.6 2917992.8 2686318.5 719883.3 2301025.1 2930159.5 1037468.8 2262884.7 3027550.7 1898267.3 3079595.3 3566371.9 3146821.4 3543023.5 3232436.7 3022653.3 2832127.1 1983716.5 1704156.4 2097739.2 1718581.8 2478649 2673785 2342829.5 3293894.4 2270532.2 2658510.1 1292633.5 3064781.7 2371561.3 4016607.3 2626768.4 2579882.6 3532685.8 3408069.7 4428420.1 2857128.9 2061832.3 2780966.9 3354703.8 4265653.3 2020099.2 2298848.3 2217547 2749213.4 2718764.6 1874118.9 3987415.7 3308915.3 2263121.8 3095078.3 3517489.6 2693379.8 3369367.2 2333821.3 2961356 808886 3334986.4 2415522.7 3191489.6 2209056.1 2184569.7 2500582 2710500.7 2654749.5 3059087.6 3738173.9 2043373.1 3638097 3121028.6 3181861.7 3676029.5 2271474 3106923 2574755.5 2406152 700885.8 954786.2 2150006.8 1768848.1 3266959.7 3155667.7 3555179.3 1959828.8 2508888.7 1652730.5 2271638.1 4646967 3716677.5 1522535.2 164.1283_266.2 C15140 33-Difluoro-17-methyl-5alpha-androstan-17beta-ol M+2H Unique NA 164.1283 266.2 4 164.3566_297.8 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 1030411.2 1345981.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1435629.4 643236.2 878533.6 868252.2 3455735.8 4123341.6 370205.4 0 252624.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2543606.7 2664792.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1110148.4 1210150.2 942613.4 583238.4 1803296.3 1525183 154162.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1266825.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2365807.5 3028945.3 1731912.2 721004.3 2558009 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3080515.4 444603.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1271236.7 832676.5 780246.3 687805.7 1782871.2 2071436 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2947486.5 2890680.2 446998.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 866698.6 820670.5 632197.4 0 164.3566_297.8 - - - - - 164.3566 297.8 4 164.5101_119.1 2827955.3 10260676 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1116498.4 1029090.7 923814.4 1489875.5 1059767.2 1594172.9 1495993 1391789.7 1369573.7 1795605 1356898.3 1567662.3 1491880.2 1965924.7 521009.6 0 651625.3 556778.1 0 0 0 427030.2 1496988.4 1457162.8 1311069.9 1132999.1 1176802.2 856302.3 1038025 1492469.1 1391310.2 1296312.4 1460607.5 1175800.9 1043062.1 1805611.8 1281205.9 1418776.8 1382366.2 1426382.5 0 0 1303644.9 1294136.2 1512192 1224461 1787586.4 1185848.6 1345234.1 1028962.2 1120155.8 1305870.6 1166564.8 1566273.8 1559845.2 988568.8 1291897.2 1536745.6 1327901.1 1414930 1615529.8 2197190 1024594.1 558517.6 524752.2 518118.3 0 659576.4 0 800030.4 939401.8 1235613.1 955058 1479497.2 1155601.3 800063.5 975836.8 1593914.6 1789751 1308368.9 1312047.8 1347705.1 1975159.6 1309369.9 1631347.9 1295357 1446771.2 1268067.6 1598910.4 1446901.9 0 0 613391 1665867.6 1827311 1356548.3 1111319.2 1287844.1 1503785.4 1699733.9 1014825.7 1353244.4 1541317.5 1039441.5 1472762.6 1237708.4 1294115.1 1514860.4 1061822.2 1541966.7 1434773.7 1191947.6 1573071.6 396708.8 433698.3 651593.6 776203.1 1692288.2 0 0 1033284.5 1557878.5 1010306.5 1022697.7 2139422.2 991038.5 1324416.7 1290273.6 1220342.1 907486.5 926414.9 1691091 1272244.3 710003.7 1020051.5 1054016.1 1380949.2 1191833.7 1587934.4 0 0 0 799357.2 765831.1 1328730.4 1202423.4 1338394.2 1374473.9 1591916.3 1879525.6 1325361.8 1758308.7 1457813.4 1469816.9 1041222.6 1625366.1 1367210.6 1256640.7 1587784.1 1661327.7 0 0 520245 813341.3 164.9814_293.2 C20209 Meconic acid;Poppy acid M+H-2H2O Multiple InChIKey=ZEGRKMXCOCRTCS-UHFFFAOYSA-N 164.9814 293.2 4 165.0136_63.7 0 0 2491125.8 2886389.5 3677006.9 3794365.2 5801347.6 3001043.8 2701347 2752617.5 5049630.6 5253906.7 3468490.5 4543681.2 6110675.2 3561106.5 3470710.8 3219299.5 3946943.2 3332862.5 3096444.9 4770488.2 5437591.5 5581077.9 4449769.3 2910757.9 3099697.4 5420537.3 4018828.1 3677481 3389188.6 3782182.6 1932008.1 3626438.1 4174189.5 3949746.4 3301290.8 2430274.6 4782678.6 3297027.5 2317147.6 3613651.2 2647321.2 3992497 3158071.6 5717466 3609944.8 3090183.6 2810745.5 2678048.8 9340573.5 8512721.9 2939036.7 2571857.9 3812443.5 3230571.5 3474516.7 2963247.2 5818495.8 4773342.2 2566566.8 5365047.8 4746050.8 5412055.2 6048021.3 3408442.3 3819155.4 6069729.5 3672861.4 3177733.8 3994080.9 3480162.2 3436603.4 3549193.4 3527980.1 3665411.1 3767349.4 3542938.5 2831405.7 3097000.7 2367175.7 6008159.1 3722218.2 4175741.3 5064540.2 2982573 3490155.5 4491589.2 4300570.1 4734574.7 6306434.6 2212606 2775394.1 3750841.7 2820863.3 4802608.2 3100645.1 3155366.2 1834539.9 0 0 3529436.4 2781371.9 5866837.2 3344442.4 4653224.5 2678172.4 2471341.2 3643466.4 4010255.6 5622098 5854464.9 5098500.3 3942261.2 4205676.9 2929359.4 3003797.8 5145849.4 4622855.5 2067471.9 5029236 2626947.8 2275178 3210138.8 2714333.1 3404157.4 5408998.7 4846115 6495325.4 5071173.8 5151802.8 3039149.8 2934852.5 2786903.8 3852314.2 5959307.3 6232041.3 0 4547166.2 3952114.2 4048518.2 1730946.5 4898010.9 4894084.9 1953896.9 5728612.2 3688608.5 2013558.2 0 0 4061337.4 10110121 3342672.7 4852030.6 5103217.7 4920072.3 3826952.5 4782028.7 3498049.6 2901404.3 3065829.9 3027513.1 4279033.6 2342928.9 3736136.1 4299649 2657672.6 3026737.2 4830950.8 4981057.4 3799180.5 4640218.2 5032736.5 2946245.2 2456851.6 3300902.4 3522429.8 5135692.3 2960694.2 4733615 3426975.5 3569645.6 3914349.4 2365655.7 4473554.9 2835670.2 6580355.3 2276022.6 5391084.7 3149646.9 3099152.2 4225320 3445642.7 2688498.3 3657930 4461548.3 3285032.1 3654444.1 0 0 3815735.8 2361412.3 3293194.6 6935305.8 5395230.5 4574321.8 6040547.3 5113176.7 5913825 3044455.1 1401211.5 5564054.4 4481965 3860073.9 2201454.1 5682197.9 3530693.8 4597406.6 3084115 3480165.9 3108884.3 4411750.7 2381722.5 3862127.9 3142223.5 2151082.4 4462030.8 4441726.8 5278847 3005839.1 4460654.2 2810616.8 2760715 3524324 0 2636064.6 3939063.4 5762424.4 4213341.5 2620657.7 5506811.9 3505035.3 3128512.1 2650016.5 5220999.8 0 2210535.2 165.0136_63.7 C01796;C02022;C02045;C06463;C15587 D-Erythrose;D-Erythrulose;D-glycero-Tetrulose;L-Erythrulose;L-glycero-Tetrulose;D-Threose;D-threo-Tetrose;Purine;Purine base M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=FMAORJIQYMIRHF-HERZVMAMSA-N;NA;InChIKey=UQPHVQVXLPRNCX-VKHMYHEASA-N;NA;InChIKey=KDCGOANMDULRCW-UHFFFAOYSA-N 165.0136 63.7 4;4;4;4;4 165.0265_69.3 0 0 0 0 0 906158.7 0 0 0 821054.6 0 0 1583752.3 1878073.2 0 217801.7 204470.6 153560.6 732257.5 394872 232813.6 0 209338.4 0 1014383.4 1137087 0 0 318024.6 3616499.4 0 682697.9 2466189.4 161544.4 2522578.9 571464.5 0 367122.7 347398.5 0 495836.4 0 294606.1 0 269101.4 373462.3 0 641935.6 659132 0 132752.6 0 0 0 0 0 307932.1 1609920.1 326203.5 304781.2 0 311982 282356 0 592589.2 317185.9 0 269048.5 0 258907.1 356981.3 0 512796.6 415198.7 0 0 670396.1 422188.5 0 884469.6 247372.7 965877.1 408770.7 263545.3 1216314.4 283303.6 168961.4 0 0 3319185.8 0 0 265620 1201938.6 3150277.4 247078.4 2401523 0 0 0 251266.9 0 0 0 838497 0 273348.7 449456.8 0 646292.8 0 0 0 309492.1 0 283578.8 0 0 0 2287452.7 245896.9 3481295.4 322079.2 1117761.1 0 0 1404033.3 0 0 309829.7 164428.4 1360623.7 650434.3 557620.2 246100.4 69766.4 270290.4 0 0 0 669888.2 195604.3 0 1910148.4 0 361698.5 0 0 0 0 111119.7 0 2244440.8 0 0 173123.3 0 0 2075279.4 0 185552 175729.7 0 0 0 0 259378.8 253421.9 443232.6 292389.4 2756087.1 0 0 1233193.7 0 0 0 1031910.9 273370.8 0 340219.1 0 1031239.4 199703.6 264643.1 0 0 1686531.5 0 200524.5 178051.4 902055.8 178906 897795 0 147478.9 2856518.8 0 641129.9 0 0 1123192.5 1327234.7 334390.3 1657003.2 400595.7 367476.3 656786.2 403232.8 3772862.1 323397.1 450674.6 432033 596863.1 550971.3 0 0 330365.5 0 355223.4 370249.2 534330.5 0 1210171.7 484653.9 426442.3 254724.9 342510 413786.4 920965.1 0 0 0 494807.2 0 695403.7 3055362 293060.9 328926.2 435262.5 230205.2 0 0 0 203605.5 0 0 165.0265_69.3 - - - - - 165.0265 69.3 4 165.0329_69.1 5200921.8 4522304.9 5246635.3 4591128 3939636.5 7857137 6440142 6125655.2 5992865 5494902.1 7032587.5 5034987.9 4222446.4 5690540.5 8330008.5 4799737.6 4955702.5 4647104.1 7061559.9 6647903.1 6180365.4 6855628.6 5698412.7 4594768 6360783.9 4706053.4 4510740.8 6082262.8 7976585.2 7280335.7 5854302 6369950.1 5900433.6 4728869.5 5946399.8 5619755.2 5742451.9 6478332.4 7633371.9 4611648.8 3693081 4947544.1 7881449.7 6162428.7 5637168.9 8495093.8 5838912.5 6482591.1 4541828 4243363.3 5066854.7 5357642.5 4902963.6 5237693.8 4157279.9 6103776.4 7400083.3 7729098.7 6588216.8 6630937.8 7991617.9 7878986.7 6720317.3 4049518.1 7439004 6633785.1 5720044.8 5476238 6990305.4 6009050.6 6650020.2 5263710.7 7477520.6 8107583.9 4681332.6 5424470.3 4843799.6 8512582.8 5603567.1 7066042.9 4862937.8 7144639.9 6058694.7 5304787.1 6041578.2 5695184.2 5712068.1 4283727.2 6603960.2 3922669 6387566.1 3988494.7 5626144.5 6707504.5 5633742.4 5144325.3 4873886.1 4209929.7 4019999.4 6599813 5336192.5 4559173.4 4192482.7 5581874 7820316.9 6439552.1 7309077.4 5760132.3 5065975.8 8860095.8 6747217.3 6296458.3 7215585.6 6552638.4 6479097.5 4991059.4 4222452 4192972.4 4874679.7 6653183.2 4827146.3 5814043.9 6485707.6 4214371.4 6359501.2 4374504.1 7575291.1 6618188.2 5021085.9 6847273.2 5396264.7 4578801.8 7008410.6 6534885.3 4895887.8 4016671.7 6479471.5 0 7128197 4428482.8 4622140.8 5320536.5 5486231.8 5076346.3 4781020.4 6847505.8 6250779.2 6444664.3 7380776 6668916.4 6060493.5 2903781.6 4700614.5 4414326.6 5063646.5 4332283.4 6659236.8 3948934.5 3768991.9 5170589.5 5612005.7 5557616.7 4403608.7 6009973.1 5725071.2 5772693.2 6429528.2 7005263.7 8621730.3 8257088.7 5963818.4 5749513 5396532.2 5647835.8 3620241.5 5363020.7 5816014.6 6187685.7 5813643 6863415.6 9300267.9 4857540.8 7285477.2 5984898.7 6484113.8 7200870.6 5527795 5295317.8 5710465.6 5840625.2 5404528.3 6741543.8 5268948.1 7296952.4 5735459 5647625.7 5250208.9 5023308.8 5197716.1 5034384 4484191.3 4214359.2 6693012.6 6244566.4 6528521.7 6833545 6413763.4 9804672.1 6724433.1 4174258.7 5789817.7 5882845.6 6459843.8 7269310.7 6227446.4 6480438.7 7382335.9 6561094.4 6268148.4 6507520.1 5553660.4 6870148.3 4889993.6 4799989.6 7047618 6971135.6 5560024.8 5640822.5 7480145.8 5582345 6539217.7 4785616.5 6193796 6863900.1 0 5283947.6 4944774.1 6134561.2 3632029 8199723 5533109.8 6243933.3 4771486.2 4055952 3904165.2 4652504.6 4559653.3 165.0329_69.1 C02807;C18665;C19108 Acenaphthenequinone;Acenaphthoquinone;12-Diketoacenaphthene;Thiometon;Isocil M+H-H2O;M+2ACN+2H;M+2ACN+2H Multiple NA;NA;NA 165.0329 69.1 4;4;4 165.051_97.6 20970216.2 56706845.5 40591188.1 39778766.2 15946460.5 11498501.1 14602217.4 10646780 12618816.6 10621938.5 13445466.9 11482912.1 8311934.1 9537893.9 13075111.9 8656648.5 10933923.4 12570836.6 9791209.7 10245424 11020813.6 11365917 9964183.3 13055271.3 9173970.6 42163213.8 41838020 8590128.5 14626878.7 9771790.1 10683699.2 9204049.9 11523883.6 12443668.6 18236754 11603506.5 12085844.9 11663932.2 13099555.4 8166200.5 11265211 10817399.1 11982219.7 11614458.8 15151713.8 17630347 15404926.2 11124335.2 25172298.9 23126217.6 49171946.8 45489062.4 39723942 40850514 9714268.3 9848348.9 11389783.4 11703106.4 11159739.6 10614789.9 12792418.2 11333634.9 13033244.8 11671522.9 15268054.6 11983821.7 10643023.8 10080500.9 10973958.9 13866241.7 9723609.9 11090097.7 15007108.6 14389913.7 53463090.2 53674345.3 13218902.4 17287960.7 14732857.1 13549271.4 12479216.6 17476168.1 20400268.9 15890860.4 11617141.1 12649876.5 11681071.5 11506552.2 11533362.1 9883106.5 15403011 9046148.5 8508559.6 12154324.9 14319684.9 14275357.3 13254000.1 34228064.5 35895051.8 56190505.8 70513644.7 49014512.9 50092053.7 17289104.1 14721910.1 14254852 13595712.6 10633175.9 12502381.2 13539468.4 14061611 14727678.9 12804159.6 12092733.2 13325272.7 10959764.1 10216700.9 9924285.3 11078214.8 9739253.8 12351574.7 12244508.4 10795862.9 23690544.8 12162764.7 10374970.9 13871088.3 11547623.2 11967766.7 11772476.1 8973503.6 9600569.9 10535034.8 12027275.4 8140147.3 10914316.7 11291373.3 15292796.8 11025833.2 12957814.8 13015159.9 9801137.8 12627956.1 10173450.8 12318396.8 16859491.5 36790143.1 33830408.5 43350587.8 36337400.4 47378925.4 3189696.4 8480394.4 8476178 9362619.5 9651992.1 8584181.6 14666752.1 6849098.7 9199029.9 12583813.6 13595101.6 11034411.8 8545768 8839940 19212411.7 8697119.4 8263501.7 17853180.7 14892092.3 15514554.8 16622267.3 12689873.7 54139470.6 10323136.6 10241803.9 12912190.9 16061477.4 15020667.9 18029039.7 15135037.2 14406693.9 12811494.2 14255795.3 13444729.5 12078860.7 18916142.1 10897263.8 22352428.5 12275184.9 13663363.3 14486713 10527724.2 14126201.1 13668000.8 17833557.6 39271438.5 18739878.5 45105885.9 42482885.4 27803109 27224994.5 9375081.9 11161505.5 12697490.1 12904998.3 10780554.7 10416212 12688473.6 6963088.6 12073716.2 12773060.6 1765033.2 11905614.5 11240808.2 13546113.7 10925217.6 13185500.2 5340533.4 11069918.6 14895303.7 19874449.6 67437306.7 49891577 23140349.8 14844175.2 22252926.5 15344891.4 9426009.2 13478817 13302102.2 6188835 10808486.4 12016132.2 15235042.1 7037273.8 12622020 19516173.2 14302671.9 9588610.4 10776022.3 15107896.3 17827515.9 31749287.4 25001101.1 29045722.2 11428378.1 165.051_97.6 C08002 Nifurtimox M+ACN+2H Unique NA 165.051 97.6 4 165.0547_55.3 29113198.5 21235617.2 23099952.9 23448718.5 40607641.3 24581943.2 24557968.7 27945872.2 23033921.4 25822283.1 18967375.4 25240156.9 28518841.7 28821040.6 23489809.2 25110554.9 28587514.8 29902742.4 18329580.2 28511316.1 23266501.9 25630999.1 27368798.3 25162703.5 25578699.5 20919578.4 20604554 20450625 24972958.5 20118646.1 29522016.7 27870409.3 24628668.9 23297369.4 28418961.2 25636452.1 25199785.5 24671892.1 26066646.4 28626217.1 25962556.3 25452952.8 26951516.8 42638495.1 36600284.2 32366462.7 39941499.3 42850930.8 23483774.8 21792289.6 31947159.8 26140584.5 20647713.2 22301391.8 25691651.4 17933384.5 27097274.4 26647589.9 23387684.4 36642432 23666086.8 35668698.7 19742206.9 27126033.3 22345651.4 28280947.2 31942602.9 30500449.3 19947624.5 28635333.6 40078162.6 23849284.2 26327360.2 25277509.4 21686906.6 20333642 27814396 24496565.7 23327642.2 30928673.8 19375007.6 30942248.3 24753010 26174666.5 31027939.7 35181098.3 27230726.6 21971897.9 33759899.1 32293374.4 31737447.5 22294852.1 34006539.3 26245647.5 27777148.3 25819380.2 30919413.9 21165575.2 21933541.7 25856080.5 23017385.8 21200088.3 20953904.3 18665696 23527478.4 22629448.6 30538653.9 25222154 28216056.3 28545354.2 25986463.9 23990123 26241175.3 28948954.1 25995865.8 24489085.3 25457580.4 35033854.1 24152642.2 26455545.1 29926578.1 34701304.1 29398747.9 23836437 24808336.8 27858627.4 24315165.4 30705398 26985034.6 29677900.2 27424079.1 24334997.6 32467614.4 25269586.4 29871607.2 21331703 29475978.4 49521569 24601607.3 43170089.5 33017509.5 22472835.2 34650297.8 34944079.4 28587112.5 23880765.5 22025858.8 22004505.2 26506737.1 27010525 25954481.4 18530736 23213235.9 18449982 26996715.2 19314887.4 30323375.5 32121680.4 37773622.7 31242137.6 25355963.2 33275332.7 29363857.9 31620011.4 20286339.3 23688457.5 30562226.3 27572689.9 22099852.3 30053136.6 34126848.1 22165877.9 23601503.8 20949315.8 17865458.1 26019708.5 27735404.3 26316036.1 21976437.9 28340596.4 28089027.5 24380256.3 25435566.5 31051215.8 38223047.9 32729756.9 23657125.3 24901987 26823896.9 33690190.2 31765735.3 31642969 34030611.6 35371638.6 22340373.9 32159297.6 22492407.8 14419003.3 23421847.8 23011205.2 19466937.8 19784784.9 24950885.6 21810665.2 24141306.3 29025907.6 29172610.2 23905964.8 26547554 30885995.2 23240531.7 24117883.6 30660986.9 32520865.1 35945064.3 26431118 34990437.7 23284916.6 22648375.6 29545725 31736321.2 30401297 21848421.5 21391177.2 25977158.4 30736509.7 19196552 33262068.3 28928995 31609419.9 23895180.4 24809953.4 24161462.8 27716841.1 23078291.9 32290946 31371006.3 26546025.5 26839474.1 31619592.8 28156128.8 37681240 35896396.2 20628994.5 19105738.2 21289368.4 24838974 165.0547_55.3 C00166;C00166;C00166;C00166;C00166;C00166;C00166;C00166;C00166 cis-2-Hydroxycinnamate;2-Coumarinate;Phenylpyruvate;Phenylpyruvic acid;alpha-Ketohydrocinnamic acid;keto-Phenylpyruvate;3-Phenyl-2-oxopropanoate;2-Oxo-3-phenylpropanoate;3-Oxo-3-phenylpropanoate;Benzoylacetate;3-Oxo-3-phenylpropionate;3-Oxo-3-phenylpropionic acid;trans-3-Hydroxycinnamate;(2E)-3-(3-Hydroxyphenyl)prop-2-enoate;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-p-Coumarate;Caffeic aldehyde;34-Dihydroxycinnamaldehyde;Caffeyl aldehyde M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=BTNMPGBKDVTSJY-UHFFFAOYSA-N;InChIKey=BTNMPGBKDVTSJY-UHFFFAOYSA-N;InChIKey=BTNMPGBKDVTSJY-UHFFFAOYSA-N;InChIKey=BTNMPGBKDVTSJY-UHFFFAOYSA-N;InChIKey=BTNMPGBKDVTSJY-UHFFFAOYSA-N;InChIKey=BTNMPGBKDVTSJY-UHFFFAOYSA-N;InChIKey=BTNMPGBKDVTSJY-UHFFFAOYSA-N;InChIKey=BTNMPGBKDVTSJY-UHFFFAOYSA-N;InChIKey=BTNMPGBKDVTSJY-UHFFFAOYSA-N 165.0547 55.3 1;1;1;1;1;1;1;1;1 165.0636_98.5 792658.2 4633662.4 2971418.8 3325187.2 1181215.1 1088630.7 1327041.9 730078.2 820818.5 1983956.3 1357691.2 935465.8 710866.9 645132.9 895462.8 727453.7 998605.8 1411958.1 1216748 982189.2 1002861.6 737982.4 925052.3 1148641 868864 3687134.5 4182263.8 713380.3 1380518.3 807610.2 1233829.7 1162398.8 1300617.3 1288938 5584343.7 710312.3 1326751.1 865912.6 1033381.4 671327.7 1128344.2 768160.5 910060.3 1087159.4 1494079.5 1279319.8 1410480.7 997790.2 2342455.2 2188595.4 5530622.6 5635815.2 5410627.2 4240639.9 828434.2 747829.3 1266530.2 951663.1 785550.7 1008242.4 1274634.9 1241963.2 1221341.1 1119212 1227276.2 1230268.2 1006061.3 800492.5 817564.3 1144421.6 723977.6 690493.5 1167808.1 3153362.1 4659014.8 4748462.5 948130.8 1217170.4 1110826.8 1119165.3 870572.2 1412562.6 1635533.9 1063000.4 774590 1451279.1 820047.7 730263.3 1009705.5 682018.8 1041520 841894.9 546248.5 2727284.4 1083401.4 991755.6 1015450.3 3092185.7 3202888.7 4843342.5 6431311.5 4599097.7 4149068.5 1125960.8 1510887.9 1571180.2 1558932.9 914789.9 907772.7 1299794 1276655.7 1445798.9 915032.3 1033871.7 1037694.1 957399.9 876055.6 705044.7 741885.8 735354.3 1115089.7 990141.5 929525.8 2525678 1006972.6 773295.2 1370076 949256.5 805903.8 956583 693612.1 915616.9 804692.6 1526139.3 698051.8 969888.8 1130889.2 2220293.3 733908 898876.5 1160379.3 792904.2 952293.2 816659.4 1123318.9 1627768.9 5002681.6 4342627.1 5388604 0 4905400.9 481778 307138.2 476029.8 1754923.6 539603 0 856133.1 339449.5 463845.8 1001298.6 1274163.1 408789.7 920008.5 868769.1 3467008.2 2570815.5 1937689.8 1455050.8 924132.8 1121680.3 922734.3 1137680.1 5598997.1 850583.7 444449.4 1534473.9 929076.1 1382237.7 1591283.3 2122295.7 2691168.3 765234.8 1268744.6 834287.5 1387933.7 1430013 672731.7 2341499.8 948849.4 1307171.4 1099475.5 698990.5 1997083.8 751607.7 1368958.6 4767184.3 1905492.8 4773594.1 5621082.5 3816045.1 2683808.1 1051410.6 588234.9 1346308.6 1234079.9 941510.2 1342009.5 1287603.1 733415.6 1602417.7 1240556.8 438637 710879.4 1113868.1 1070071.3 783789.6 1793772.1 415649.3 1068761.7 1016048.8 981211.9 5700731 5727085.6 1509713.9 1787801.3 1484933.5 1629028.4 942548.8 662297.3 1397077 490968.1 461112.9 1084087.9 1884989.4 471807.1 1488734.5 2325113.1 867100.7 879244.1 1037574 479146.1 1094423.3 2772518.3 2485717.5 3057281.2 619322.8 165.0636_98.5 C20639;C20651 O-Ureido-L-serine;(2S)-2-Amino-3-(carbamoylamino)oxypropanoate;(2S)-2-Amino-3-(carbamoylamino)oxypropanoic acid;O-Ureido-D-serine;(2R)-2-Amino-3-(carbamoylamino)oxypropanoate;(2R)-2-Amino-3-(carbamoylamino)oxypropanoic acid M_[+2];M_[+2] Multiple NA;NA 165.0636 98.5 2;2 165.0678_272.7 2547114.8 7715077.8 5794056.1 6136360.6 2978279 2277656.8 2894298.8 2340980.5 2827426.4 2127090.3 2900498.3 2435294 1908174.2 2573819.1 2912164.2 2397422.7 2305578.1 3209436.3 2951810.9 2287076.8 3149675.5 2274410.8 2182192.9 2976197.7 2046475.1 4745913 7213170.6 2825374.5 3184519.9 2366624.5 2864677 2325017.5 2557084.1 3280361.4 2855957.9 2899013.2 3422842.4 2868061.5 3216224.7 2580001.1 3237824 2996314.5 2723070.7 3057146 3497075.6 3972075.3 3705563 2926412 3898477.5 3940975.8 4767704.7 4494357.2 2645100.8 2478257 2877172.6 2846158.4 5169695.3 5854239.5 3953051.1 2955348.1 5475347.3 3785054 3367308.4 3840472.8 3671817.1 4186575.1 3770139.2 2864360 3643482.8 4857442.4 2556977.3 3649795.9 3148504.3 2528015.6 2236542.9 2091987.7 5021562.5 4103498.5 1251069 2627466 3578386.5 4749728.7 4458820.6 3957721.6 2774547.4 1885058.7 1902649.2 1485990.2 3060271.9 1358563.3 3188770.6 1268563.6 1698050.8 1319536.9 2692505.8 1785639.2 3150170 1769948.6 2405529.5 2147596.1 2514541 2917430.5 2672477.6 816916.2 2467402.2 1663579.9 3355485.6 2026477.1 925699.7 3967982.7 2203905 3645733.8 3565316.2 3664091.1 2771126.5 3019940.1 3166710.9 2168738.2 3120256.7 1722330.6 1808597.2 1879026 1990380.6 2261821.2 3846682.8 2957366.2 2437267 3910788.6 3911207.5 2497846.2 1956193.6 3291773 3254760.4 4110279.4 1444878.5 1882322.5 690247.8 4244382.4 4980987.1 4861531.6 3847884.3 4088011.3 5390306.6 4503673.1 3021182.8 4042882.8 3195831.6 4259471.8 2804363.3 4110239.8 2690476.3 2539539.3 3747733.4 3602455.7 4060456.1 4296135.1 2472307.4 3902269.5 2931808.3 1294915.6 1007289.7 2864520.2 1551384.4 604790.1 3051723.1 4890507.4 3009139.8 3848609.7 4637373.3 2552986.7 3679763.8 3457380.6 3055903.6 2665764.1 261235.3 3763292 1282789 2961358.5 1282595.6 3329373.7 4039027.6 4072304.5 2822610.5 2913654.4 3331867.1 2164524.6 3546932.6 1933004.4 3494242.2 3400412.4 4205871.1 4171013 2462216.9 3110526.6 2644014.7 3414909.4 2491082.7 2513654.5 2607492.4 1796659.3 2661171.1 2192022.5 4790256.3 3320376.3 4172913.8 3771315.6 2019284 4179924.8 1346378.4 3877570.5 2218748.5 3587616.5 2782443.8 3903111.5 4488647.8 3888159 3240550.5 851516.3 1648114.4 2211807.8 3308522.1 3835903 2199480 2036394.5 17648 3685511.7 2371326.8 3456642.1 3712080.6 3546844.5 3308179.1 2490559.1 1837695.5 3355953.4 2718963.7 1720210.4 4101143 3690020.4 3918697.2 3809415.3 2403756.9 2649073.1 2730484.6 3612591 3423532.7 2918390 3509799.1 165.0678_272.7 C06659;C14082;C14098;C16610;C17360 Dihydroclavaminic acid;Dihydroclavaminate;1-Methylnaphthalene;alpha-Methylnaphthalene;2-Methylnaphthalene;beta-Methylnaphthalene;Citalopram propionic acid;Alanylclavam M+H-2H2O;M+Na;M+Na;M+H+NH4;M+H-2H2O Multiple NA;InChIKey=QPUYECUOLPXSFR-UHFFFAOYSA-N;NA;InChIKey=JSYNRZJODZWUKX-UHFFFAOYNA-N;NA 165.0678 272.7 4;4;4;4;4 165.0703_279.2 1747415.5 3480415.4 2874569.3 2916464.5 1479848.5 1184920.5 1333453.3 1105868.7 1870513.2 998823.1 1484997 1663699.5 1418017.5 1166787.8 1414247.8 1124056 1546530.3 1796730.3 1149531.2 1607666.8 1508975.6 1516163.7 1236699.8 1636549.4 1809078.2 2299674.2 2654858.8 1029267.8 1693408.6 1056036.7 1526345.2 1410093.9 1949558 1685130.8 1707811.2 1510451.5 1860529.5 1849695.8 1740004.2 1371075 1907560.3 1725974.1 1893272.7 1493989.6 1941491.2 1869953.4 1424436.5 1788965 1944516.2 2205520.1 2152686.9 1320744.8 1893422.8 1011846.8 2544115.9 2473282.8 2239818.2 2033968.6 2015233.7 1757256.4 2237366.4 1927022.8 1995185.5 1914894.3 2267887.1 1393654.9 2262359.8 971832.2 2352532 1985157.5 1235598.4 1847199.5 1678109 2378890.3 1258959.3 1384251.3 2488523.4 2434003.3 2011909.7 1506403.6 1734449.5 2006914.1 1583427.1 1248519.4 1277912.3 1079451.1 1369106.6 1197954.9 1637162.3 1019966.2 1323688.1 1629822.4 1534687.3 1261843.3 1659197.8 1117715.1 828063.5 875477.3 1313396.9 1029474.1 1141344.3 1639666.2 1382093.8 2021406.6 2142869.1 2156196.2 1560413.7 1356876.8 863426.5 1662660.1 1583835.7 1839956.9 1290972 1417902.4 1310999.4 1593615.6 607438.2 1442438.2 1535573.2 1224577.4 1205877.3 1786476.8 1385954.1 1465908.1 1619640.6 1390224.3 1178120.7 1511460.1 1576007.5 1834136.9 1493342.1 1616547 1969559.9 2184922.3 217626 1605578.8 1490919.4 2079722.7 2373543.3 2099012.6 1744953.2 1633350.4 1964941.3 2464839.8 1520521.6 2496771.7 2099227.1 2095802 1127111.1 1369160.3 1552311.8 1719150.5 1856355.7 1656789.6 1240494.9 1444259.5 1294188.7 1292569.8 1362617.2 1366879 1232325.1 1335510.1 2016358.1 773289 1566274.5 2846393 1825925.8 1719481.7 2226728.2 1686759.8 2130954 994584.7 1124143.7 1641954.6 1561533 1288533.3 1751536.1 1911884.9 2149481.4 2350456 2207079.5 1580067.4 1270865.2 2027123.7 1830447.5 1097870.6 1624462.8 1067050.7 2232879 352451.7 1288815.4 2092001.3 1906810.9 2162485.2 1887054.4 1368123.3 1271620.1 1427789.8 1080430.5 1511788.4 1347747.4 1285327.3 1994075.3 1632126.9 2253748.1 2386491.3 1308602.7 900045.3 1804394.3 1617702.5 2290594.5 1976480.4 810096.1 1558598.1 1812341.7 2263350.9 930042.2 1556950.8 969300.3 1310555 1457062 1020954.9 1834598 1640683.1 2416296.6 1407083.8 1765510.8 1903329.4 1145553 2119635.5 1511562.7 1141707.5 1822192.8 1425737.8 1275788.2 1619542 1845415.2 1917570.3 1609148.4 1913911.9 907322.8 1100170 2469210 1290675.2 1924339.9 1795029.6 1878733.8 165.0703_279.2 C08456 Phenylheptatriyne;1-Phenylhepta-135-triyne M+H Unique NA 165.0703 279.2 3 165.0759_26.3 5091418.8 7104116.5 13927134 11130161.7 6903814 7001933.1 5944484 7969135.5 9894159.7 13967994.6 4540973.4 7657496.5 9399489 9815833.1 8262249.6 10382134.6 11806185.6 12838937.6 8270093.7 19994137.9 17908100.9 10759157.5 8304393.6 6625745.2 26809388.3 6868448.5 7774758.6 16838158.1 9779971.6 8944583.4 13881520.2 8879488.9 7698720.8 14744834.7 8916853.8 10502921.1 19580686.4 11187818.7 7698764.7 13801613.2 4887232.2 7175520.9 10168082.3 11769164.2 8620603.6 6623338.6 9475765.7 4111582.7 10727596.5 8794406 8076869.6 5962131.5 13282000.9 11635252.4 11531683.1 7018771.8 14954505.8 13679813.4 5217941.9 11925916.3 9839730.6 14673845.5 7651105.1 9092231.6 10693713.1 14741218.9 2619424.8 9593015.3 8439473.6 24487134.8 16098732.4 17543743.5 6660365.4 13908940.1 9638552.1 7680323.6 16156741.9 4826409.6 16314275.1 14401581.1 14163613.2 10032316.1 15119222.3 7085362.2 3801169.6 3539556 9654558.4 6986108.1 15073912.9 10637586.3 7101948.9 9540654.1 13509048.7 10952945.9 6088797.8 8644979.5 11521119.1 7505344 6881809.8 8730329.3 5080761.5 11092226.7 10468969.1 11508167.6 18660643.6 13684493.7 14687185 9967687.4 14728573.1 21431282.1 7748826.6 12497699.6 14799808.6 14655652.4 11356721.1 8631908.6 7197277.4 9171455.4 14075194.8 9541607.5 6950218.1 8716108.3 7629198.8 3556107.9 10826437 11484064.8 11809413.4 12155031.7 7704598.4 8709984.8 6983847.9 9952778.1 8735015.5 13620856.6 12769469.9 14482075.8 12456776.5 2079060.9 18927043.2 9154549.4 10184099.9 10696349.5 5963155.7 7241527.2 6953067.8 12282945 1594636.2 99624.3 5465946.3 4654036.7 2566746.5 544551.1 8135265.4 9390374.3 10013820.8 11205607.7 9596678.3 19560519.6 6023373.1 13038307.2 8588303.1 8014813.3 9481325.2 20384654.9 8941283.3 19541420.9 12602666.7 9124821.1 6054593.1 11023426 12844493.2 7220285 7915847.9 8288200.4 11318852.5 5887880.7 18928499.5 10216041.1 15369774.3 14863510.1 8523998.1 7588432.1 12277856 12784862.1 17801266 11068098 12246911.7 8686502 19400327.8 11783835.5 4132392.6 11555661.5 7940674.6 11018208.3 13578642.6 7255085.2 10205627.6 8555114.5 8695630.8 9115915.8 9240977.6 10329301.7 7721931.7 10239190.8 9339082.9 7983843 10352132.4 13455562.1 5815902.6 7072326.9 16863808.8 9100959.7 5272481.4 12730509.2 7457327.9 9672064.6 8653797 11776383.1 15877413.7 15026808.5 16869768.8 7609299.9 998636.7 2971422.9 7629133.8 9939968.4 9518827.7 5343696.7 16611173.5 10459046.4 23758785.6 13840669.9 8759086.4 12901582.3 5194530.1 14972733.9 4581186.3 13547170.2 12609873.9 9847633.2 6635738.5 8222077.6 14584931.8 5859782.2 9754159 7061860.7 6934994.1 165.0759_26.3 C00507;C00586;C00861;C01018;C01019;C01684;C01721;C02095;C02338;C02431;C02476;C02522;C02781;C07326;C08258;C08259;C08352;C16538 L-Rhamnose;6-Deoxy-L-mannose;L-Mannomethylose;L-Rhamnopyranose;2-Deoxy-D-glucose;2-Deoxy-D-arabino-hexose;D-arabino-2-Deoxyhexose;L-Rhamnulose;6-Deoxy-L-fructose;6-Deoxy-D-galactose;D-Fucose;6-Deoxy-L-galactose;L-Fucose;D-Rhamnose;6-Deoxy-D-mannose;D-Mannomethylose;L-Fuculose;6-Deoxy-L-tagatose;beta-D-Fucose;beta-L-Rhamnose;beta-6-Deoxy-L-mannose;beta-L-Mannomethylose;beta-L-Rhamnopyranose;L-Rhamnofuranose;alpha-L-Rhamnose;alpha-6-Deoxy-L-mannose;alpha-L-Mannomethylose;alpha-L-Rhamnopyranose;6-Deoxy-D-glucose;D-Quinovose;D-Chinovose;D-Glucomethylose;Isorhamnose;D-Epifucose;Isorhodeose;2-Deoxy-D-galactose;15-Anhydro-D-glucitol;15-Anhydro-D-sorbitol;15-Anhydroglucitol;()-Quercitol;d-Quercitol;(-)-Viburnitol;Quinovose;alpha-D-Quinovopyranose;15-Anhydro-D-mannitol M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=SHZGCJCMOBCMKK-JFNONXLTSA-N;NA;InChIKey=QZNPNKJXABGCRC-OTWZMJIISA-N;InChIKey=SHZGCJCMOBCMKK-IDTWGPKGNA-N;InChIKey=SHZGCJCMOBCMKK-DHVFOXMCSA-N;NA;InChIKey=QZNPNKJXABGCRC-ACTOGZIJNA-N;InChIKey=SHZGCJCMOBCMKK-FPRJBGLDSA-N;NA;NA;NA;NA;InChIKey=PMMURAAUARKVCB-DUVQVXGLSA-N;InChIKey=MPCAJMNYNOGXPB-SLPGGIOYSA-N;NA;NA;NA;NA 165.0759 26.3 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 165.0911_25.1 6967772.9 6296051.9 1008855.2 2023543.3 7179356.9 8490820.7 8606983.4 11052392.1 16929463.7 11875084.9 22680058.1 8830541.5 6358925.7 8208395.9 8582517.1 5820815.3 10879394.5 6976835.1 15814513.6 12772166.5 13419330.8 14656243.1 7871436.3 15219044.1 9260702.5 3153008.1 2254659.6 5925293 14969472.5 22985439.9 10527105.9 12765808.8 16087494 12797239 9667719.7 12775463.4 16697748.6 7530285.9 8842382.2 9312372.3 10598830 11823602.1 10698087.5 12637877.9 12550418.8 10830977.6 10203388.8 9578416.4 2677918.2 3220515.9 8099371 7326746 523018.6 0 10248573.1 10562573.4 6345757.4 6306860.9 6998945.9 11419660.2 10352000.8 14850568 10333714 10758574.9 11601048.4 14458582.4 9056081.8 8878754.5 11422458.1 15612996.4 13166201.2 6135929.6 9782551.1 16752151.4 454171.4 878016.2 3376097 10974568.1 10755427 15210012.3 11796808.7 12020549.6 8252412 8085064.8 11935964.3 11288419.3 13433810.3 10425889.4 12674639.7 13646807.6 11983603.7 16705313.3 10616996.2 12290977.9 7685805.8 13123156.3 12771161 336384.1 939207 13913805.6 7219044.2 2925373.9 3420841.3 8937788.1 13659724.6 12115254 8115731.1 10385850.5 11838312.5 9343215.3 7568774.8 8423396.7 10027895.2 8813686.1 19580888.8 7855598.7 18408616.8 11318224.2 12582313.1 9026100.2 6975810.6 12432019.5 13879936.3 1479400.3 19733839.5 21884639.7 6907308.4 11143349.4 14348799.2 8843807.8 11888595.4 12499529.4 15366223 9800124.3 12530122.2 7972666.9 6808364.8 1202684.6 8944470.6 14377560.9 7686056.4 10685100.2 7561156.7 9387574.5 10416720.9 17195462.8 1440106.9 1391657.7 7859682.6 7957632.7 2239606.1 1226907.1 5225734.8 10435059.8 2863196.5 5575824.6 7500002.9 10187292.1 6112500.7 18747394.7 10815757.9 11702731.3 9991900.4 14494967.8 20384854.2 13870090.8 8692305.9 11528180.6 11444883.8 6558072.5 11562611.1 12021649.9 9745256.3 1845571.8 2410775.1 13765982.1 15624441 14396963.1 14900740.5 5859645.5 11148592.3 12459736.3 7818442.4 7371010.1 12293286.8 9321850.3 13650884.2 15375644.2 8787205.6 9945419.4 10571849.4 8040134.3 11659373.3 13415357.3 13755672.4 6411364.1 1637220.5 590589 10244688.7 8002444 2149921.5 1127071.7 6971325.4 9515187 7817530 7356822.4 8973986.7 12426431.9 9723997.7 12620951.3 14334612.2 18681124.6 13904526.6 9939862.8 12430298.1 11861783.6 16686500 9432444.4 10292184.1 9076399.8 15165295.1 8567328 1177301.6 1373467.3 9668574.7 7999163.4 20776827.8 11505722.5 10907492.2 12929612.1 11535338.6 14619846.7 9845741 11085749.4 842690.2 11919084.8 9839349.1 9732959.5 18924655.2 15429595.5 8405938.8 15189679.6 9433241.4 2116293.1 2198754.2 8208249.9 9715385.1 165.0911_25.1 C06578;C09858;C09904;C09905;C10453;C10469;C12303;C19229;C19729 p-Cumate;Evodone;beta-Thujaplicin;Hinokitiol;4-Isopropyltropolone;gamma-Thujaplicin;5-Isopropyltropolone;Eugenol;Isoeugenol;Phenethyl acetate;2-Phenylethyl acetate;Dihydrosafrole;12-(Methylenedioxy)-4-propylbenzene;(2E4E6E)-26-Dimethylocta-246-trienedial M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=CKMXAIVXVKGGFM-UHFFFAOYSA-N;NA;InChIKey=FUWUEFKEXZQKKA-UHFFFAOYSA-N;NA;InChIKey=RRAFCDWBNXTKKO-UHFFFAOYSA-N;InChIKey=BJIOGJUNALELMI-ONEGZZNKSA-N;InChIKey=MDHYEMXUFSJLGV-UHFFFAOYSA-N;NA;NA 165.0911 25.1 3;3;3;3;3;3;3;3;3 165.1023_29.6 885559.7 0 0 0 0 0 0 1056333.1 1478949.1 0 0 0 0 1415096.1 0 0 0 0 0 1410599.4 0 0 0 0 0 1252147.8 0 0 2918501.7 0 0 1800494.2 1587854 0 2560099.6 0 1800616.9 0 0 0 0 1424024.3 1542653.2 0 0 0 0 0 1291930 0 5162835.1 0 0 0 2639714.5 1521537 0 697310.8 0 750190.4 1714137.1 0 1972681.4 0 0 0 1283662.5 0 1964003.1 0 0 0 3653402.7 914501.5 0 0 0 3586416.4 0 1218369.9 1037401 0 4035136.3 0 1068749.8 1383636.9 1315762.3 0 0 0 0 2049403.4 0 0 1906456.3 0 0 419955.5 0 0 1597674.4 0 0 0 1415394.2 0 0 0 0 0 0 0 3623721.7 0 0 404999.3 818758.3 0 0 838713.3 0 2172830.1 0 2582153.7 1959380.3 0 244525.2 0 0 0 0 2015727.5 0 2228989.4 807822.3 3528918.3 0 0 0 0 0 1073781.2 0 0 0 0 0 0 0 0 3765108.4 804486.3 1167844.8 0 0 0 0 0 395111.3 0 1609535.6 1534045.9 0 0 0 0 0 0 1614174.4 0 0 0 0 0 0 0 1711352.7 1202904.6 1595135.7 2141684.8 3168689.9 0 0 0 0 0 0 1591695.1 0 1378427.4 0 0 2626773.1 0 0 1076128.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1332360.1 0 0 0 1285134 0 0 0 1356148.7 0 2382945.5 2737248.1 1746339.5 1748792.4 1994740.1 0 1766218.8 0 0 1984997.2 2076071.3 1991063.1 0 1342546.3 113118 1668438.8 910867.5 0 4922755.9 0 1517563.9 0 0 2136478.6 478289 880409 568107.6 165.1023_29.6 C11224 Fenuron M+H Unique NA 165.1023 29.6 3 165.1275_22.2 458028 166285.9 328603.2 356317.4 1978946.3 2286852 774962 685493.4 1186034.7 2399219.1 5401476 616392.7 418819.7 587824.8 768024.4 1096156.6 316699.3 1263405.9 2976667 316758.5 537005.7 415610.3 416296.4 2497766.2 3783915 338449.8 364926.7 2974182.5 743895.5 5159842.6 301218.5 1497019.4 3781942.6 580114.3 337302.6 3106029.5 2613269.7 303085 1671206.8 397872.1 1224577.8 2208136.9 2947688.5 1142987.8 2727049.9 2163933.8 1333081.8 1325926.1 328869.4 0 576261.2 0 0 680035.8 2302232.9 1396985.5 462970.8 338501.9 454207.2 2438346 2060222.8 3659759.4 1116760 316099.8 361680.8 2109095.9 1731063.1 226243.4 2146699 369142.4 4442876.2 393876.8 808821.2 360675.5 0 0 383434.8 644616.9 2787168.4 1668745 740801.7 1624066.3 415956 796227.8 1329354.2 783083.2 648830.7 302442.1 1922253.3 3004543.9 1221718.3 4572758.8 856332.7 250290.4 1373132.8 1622019.3 3883366.9 322702.6 0 302879.2 1038630.2 359257.3 381114.9 1433986.2 1777687 999827.5 379877.5 342593.9 1870049.6 790929 601841.7 2730063.6 1497980 768699.9 5202106 271171.9 3739929.8 3491235.4 364369.4 3343657.9 270304.6 5241020.7 1261030.7 399555.9 2455232.2 327451 390121.9 1024078.2 2152098 351162.4 336356 3711683.6 1173491.1 848105.7 297410.4 1986250.9 1010300.9 409706.6 2535004.7 2217975.3 762982.9 1400545.6 1017947.9 348354.4 1330917.4 315859.8 844753.2 267684.3 722034.7 0 2144643.1 570328.8 2205647.2 1816289.2 382359.9 1253049 1004364.7 1060854.9 1254450.6 368884.1 2426019.6 607549.2 1758855.4 2200611 4118767.9 679830.7 967591.7 458546.3 4668330.4 1144322.2 838718.7 731015.2 1008615.3 0 331378.2 3134833.5 4188669.9 441057 1230136.1 1090970.3 5966765.6 359215 448384.4 275709.5 367803.4 385417.9 382678.3 2572507.6 1089714 1481576 516982.6 456066.3 2842836.7 331660.5 2558750.5 908512.1 345724.7 488232 556156.3 2451281.4 171842.9 680379.8 802728.1 3631038.7 1144149.4 361332 1772579.3 749474.8 594733.7 2544018.1 1280541.3 1276144 2728956.9 394750.7 1223746.7 539583.7 2478142.4 251265 1984840.5 2801564.1 335260.3 2479587.5 254884.4 669146.5 4373108.4 350690 3915882.5 1072782.7 481710 2453217.6 251305.7 4073875.1 946512.4 291578.8 74024.9 221306.1 1093920.5 291572.9 5071321.3 2110989.7 487395.4 1457626.2 257175.6 828202 404870.5 1628144.7 641003.6 165.1275_22.2 C08490;C14226;C14466;C14697 Jasmone;cis-Jasmone;p-tert-Amylphenol;4-t-Amylphenol;4-tert-Pentylphenol;4-n-Pentylphenol;p-Amylphenol;4-Isopentylphenol;p-Isoamylphenol M+H;M+H;M+H;M+H Multiple InChIKey=XMLSXPIVAXONDL-PLNGDYQASA-N;NA;NA;NA 165.1275 22.2 2;2;2;2 165.1639_26.3 0 0 0 0 3008891.6 2908028.6 890040.5 1062709.2 2037478.4 5830489.2 3479880.6 1938520.9 2141520.6 0 2893535.3 2716354.9 2249172.1 3593199.6 3189184.2 3338478.2 4027432.7 3624136 3340469.4 1186968.5 4019261.5 0 0 3200215 3886757.9 2586177.2 2668913.1 2748663.8 1500886.9 2264840.3 1687564.5 1125887.7 2264558.8 4392091.4 2421754 3034837.2 1388409.4 2661601.2 5032829.2 2916905.3 4356565.5 3481558.6 3049167.5 2193465.7 0 0 1620048.2 0 0 0 2585877.8 2417930.7 2649597 2477076.8 1878592 2416799.8 2385826 2584523.9 2033578.7 2306620.5 2578038.8 3046467 2433177.3 2454235.9 2262035.8 2787270.2 2652655.3 2961110.4 2426234.2 2285340.9 0 0 1826491.7 2623668.5 2757345.2 3185548.6 2160127.5 2597682.4 2271110.4 2029066 2237219.4 2099356.4 2685062.3 1944540 2785120 2538281.2 1962939.7 2361397.2 2578698.4 2650272.9 2317581.9 2666556.5 2774470.5 11675159.3 0 0 0 0 0 2245075.4 4602721.2 3931863.4 3669825.7 1296378.3 4471937.4 3348647.3 921065.5 1394108.7 2153528.9 2922659.5 2201303.2 1526294.5 2566827.7 1637908.2 3848489.6 4536829.8 1086226.4 4026802.5 2815783.3 0 3599149 5345311 1362628.8 2623203.5 2256255.7 3330574.5 1270040.2 4850904 2716063.7 2426684.6 2157226.7 2081949.1 2534122.4 0 4144038.5 1143524.3 1536592 2546374.1 1714903 2317338.8 3053166 3771344.6 0 0 0 0 5092784.8 0 2846934.7 155067.4 1713184.7 1646475.2 3117480 2555682.1 1154983.5 2236707.6 2365715.3 1633906.8 49683 4353423.3 746760.6 1162344.5 3387827.3 3630511.9 4881147.6 2749224.2 3150577.3 2252266.1 3354471.6 0 0 1659275.5 4736101.6 2678160.4 3909881.1 2967336.7 4828842.3 1216296.5 2967209.3 2456107.1 1914953.5 2883579.2 3450076.5 2592013.8 1705108.1 3178100.2 3280809.3 2446687.9 2333609.4 2439167.6 4654063.3 2024786.6 0 0 0 0 0 0 2209319.6 3747173.1 3507071.5 2520403 4363526.7 1946450.6 1864541.6 2866398.8 2856882.9 2026208.7 3408862.2 2508406.3 2018051.7 2315777.3 3374710.6 3783655.8 3109288.1 2562171.9 2156168.1 3896358.7 0 0 4271081.7 3295673 2612157.3 1147850.9 2664679.2 2679293.4 2135365.4 3039331.2 3953510.7 2787443.3 0 3521009.9 1187020.5 2621843.4 2346061.1 4749299.6 2412091.2 3351416 1679310.6 0 0 0 2742546.1 165.1639_26.3 C02679 Dodecanoic acid;Dodecanoate;Dodecylcarboxylate;Lauric acid M+H-2H2O Unique InChIKey=POULHZVOKOAJMA-UHFFFAOYSA-N 165.1639 26.3 4 165.4766_295.4 400796.2 1496949.6 0 0 717729.1 1406702.3 1418701.6 1403021.1 944456.4 668115.4 1367458.6 1072111.4 1005355.6 1019071.2 943259 1145313.4 1072804 910012.7 961104.9 1140642.3 860960.7 791997.7 824623.3 701688.9 1002327.3 0 0 788838.2 264852.1 698543.5 432899.7 659447.4 775527.5 943814.5 712677.5 1491870.6 1082575.4 780271.3 1348904.9 625923.6 1368723.1 1093276.4 621458.6 1326370.8 718947.2 1301935.8 1284938.3 1353471.7 0 0 0 0 0 0 0 0 1174194.6 1055527.5 0 0 0 568692.9 0 1025892.1 0 1657979.1 962379.7 1296653 1207057.4 325435.4 0 0 0 0 0 0 0 0 0 0 0 627610.9 0 664583.1 0 889667.3 1026531.7 973807.6 891832 1255443 729530.7 1270518.2 704663.6 1016221.9 0 0 1197989.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 775584 1188242.5 621444 390952.6 1356385.3 1063866.6 1404184.5 1035184.1 392166.9 0 898594.3 802233.6 0 0 711490.8 0 1028236.1 1217139.4 832613.6 0 950041.7 1206953.4 832550.1 1116852.7 448933.2 855898.9 778000 1095477.3 593049.7 749068.2 953206.2 1395759.7 0 1615289.9 1300369.4 0 0 0 0 0 0 0 0 0 1462962.5 974669.2 1105780.6 0 1465366.5 849814.2 0 823965.4 822245.6 0 863402.5 0 1236731.8 0 1366539 0 1111753.5 0 0 0 0 0 0 0 411543.8 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 571477.6 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 0 165.4766_295.4 - - - - - 165.4766 295.4 4 165.5571_120.2 7570402.4 8712815 4783516.1 3159784.3 3562307.1 6340649.7 0 3659469.4 0 3476455.6 0 3027255.4 2118924.6 3042780.7 1968689.3 3185560.9 2930654.2 3033576 2700721.2 3909751.4 3497268.6 2538162.8 3304258.9 4181019.7 2460372.9 4630688.8 5516719.4 3101310.2 5042490.6 1869038.9 3327208.6 1541129.7 4063981.8 4755335.6 3719899.3 4173513.3 4340026 3790812.6 5066944.7 2858778.7 4523699 704707.7 3302013.2 3286448.3 4305332.2 5455931.2 2814640 1474098.8 6073311.2 6117742.8 4811312.3 9587005.5 0 0 2328054.8 1351940.3 4300724.5 2874098.5 2289790.6 2700338.6 4423062 4129401.5 2391861.9 1546860.1 4535086 2953269.2 4324488.6 4280454.6 5045460.7 3965777.8 3596882.9 2361234.8 2982999.7 3562618.5 7152222.8 6806789.2 2973262.4 3776474.4 4630563.7 4063369.7 4639775.6 2062988.3 2174182.9 3441776.6 1388300.4 4104781.8 3854594.7 3280027.1 4601201.7 4665492.7 2435115 2402614.5 4541690.1 2060372.9 3607078.2 3760050.7 3432888.3 2961807 6808614.7 6779245.3 7597554.3 6786346.5 5681699 4046173 2522967.3 2312020.3 1958655 3203777.3 4503619.2 4116486.8 2873158.6 4161173.8 3076749.5 2505610.3 3100031.1 2278128.3 4186582.3 3177040.7 4449074.3 3508271.8 4605718.3 4427656.2 3294013.5 6504066.4 3701190.7 4334519.1 3609385 4494648.5 4290279.9 3418900.8 3888852.4 2900259.8 4775192.8 4845222.4 2639654.2 3042230.2 2597657 4621565.1 3353322.2 3518883.5 2929312.7 3370476.9 3006445.8 2049879.4 1860771.3 1457469.4 7311214.1 8118728.3 7951335.3 6756219.4 7984671 5014967.4 4192275.3 3872695.8 3051496.2 3454788.1 1249874.7 2023394 3288964.6 5621968.5 4303588.4 2742183.2 3782806.6 1939544 4255136.7 4156558.8 1221258.5 3272923.6 3529798.1 3338118.4 3637877.4 3441457.2 3626227.7 5478970.5 5072142.8 1137788.6 1874884.6 5374583.5 3625597.1 3227032.6 2493310 3546327 5305712.9 5514666.9 3293538.7 5797402.3 4182218.7 2620299.3 4498914.3 3630606.5 3373638.7 1357013.1 3344113.1 3442623.4 3017500.6 3600850.5 4211990.9 5091809.6 8505001.4 6297193.5 7255367 6965733.7 4647604.2 4627858.7 4522001.9 5341284.9 3191663.8 3747209.4 2495034.6 3787200.6 3235681.5 4542359.4 4734027 2001516 2274985 4607507.8 3775887.7 1925818.3 2525999.3 3509973.4 5023347.9 1669829.7 6296287.7 8368232.3 3729377.7 3680301.5 2583207.5 4374172.6 1736644.9 3429462.9 2342565.9 3469926.6 3360810.2 1062711.6 2699926 2126726.9 5578365.7 3712618.5 3341425.2 2465642.7 1785364 3907568.1 2500784.8 5407350.9 5314693.1 4708741.5 4840234.2 165.5571_120.2 C03280;C18857 Inosine-5-carboxylate;Fluridone M+H+NH4;M+2H Multiple NA;NA 165.5571 120.2 4;4 165.8865_84.7 0 752880.6 508698 516714.8 2483908.1 585558.1 857266.5 553400.5 1021557.9 570766.4 776189.7 549812.1 472488.5 585321.4 828528.2 588600.3 537073.6 723677.4 611475.3 1328809.1 950799.1 561176.6 925024.8 550302.3 874471.9 613538.1 5021908.4 630550 2183569.6 1234292 581257.7 1128438.8 651448.2 490482.6 1479995.7 450417.3 839447.1 643101 761267.6 645411.8 413495.9 623968.3 755797.8 0 2530563.8 649031.4 396130.8 807632.2 3505606 481627.5 0 0 459448 0 667850.2 655632.9 164455.3 3444266.8 4476637.7 559213.8 1613864.3 986183.1 673652.5 719726.5 928120.8 816718.3 1459343.3 134699.1 1760521.9 685858.2 785542.9 929471.1 527182.1 746468.4 1190558.3 0 274497.1 2301715.1 750111.4 650188.3 38901.1 1377234.1 1558700.1 656901.9 930835.6 1171416.9 875816 570312.8 820423.7 335497.1 1006574.1 237012.5 330083.2 798113.5 996553.1 621649.8 721521.7 561493 0 855012.3 883050.6 2609045 5717997.1 1049588.2 0 2349092.6 606513 496304.6 832276.4 1008672.7 910729.4 656705.8 875121.3 664437.6 1030093.5 502091.9 759372.5 738492.7 595200.4 824614.2 605224 838529 743825.4 0 880324.9 876262.8 1019565.7 659525.2 801406.4 730080.3 645376.9 656769.3 774210.4 904745.1 674643.7 1010054.7 880360 0 735858.8 953080.8 640330.5 476576.8 558033.5 626934.6 741382.2 1459749.6 647622.8 3137303.2 1094804.4 521023.7 0 530227.6 818201.1 490691.1 3194805.7 458631.7 434391.3 487655.5 1072319 633693.4 947447 721704.7 517605.8 495950.1 748301.8 979200.7 696029.1 801524.1 1238733.2 806435.1 562389.1 656485.3 746598.5 0 0 684864.9 669928 1084079.2 719753.5 1306470.7 1205721.8 522045 1027977.4 677821.7 1099848.7 708704.7 899967.7 538909.2 662553.5 1020397.1 1029140.3 792277.1 627811.8 5640406.1 1162164.9 1129624.9 438740.4 0 719388.7 929966.8 305972.4 401690.2 779626.6 581204.3 1522298.5 1623257 1759106.4 1609066.1 1060365.5 401790.8 455149.2 794600.8 734567.2 1869488.7 502802.4 917228.3 1675999.4 992553.2 370774.2 1519444.7 1073678.7 2257028.9 831553.7 0 171279.7 691194.7 823940.7 557130 264959.5 598044.8 1166316 466583.6 371271.6 221715.6 0 476884.6 0 1337587.7 678585.7 1641252.1 822085.1 1320483.1 796057.4 387801.9 4385582.5 283859.3 188170.3 165.8865_84.7 - - - - - 165.8865 84.7 4 165.976_61.6 1454207.1 5804085.4 1130692.9 564920.9 0 0 0 3124107.8 0 721995 0 3560755 6682191.6 0 5502999.8 25901.6 0 427817.7 0 281982.6 0 0 0 0 0 730578 0 214902.2 0 0 0 0 0 0 0 6258325.9 0 0 0 2729903.2 0 4435692.8 0 2104260.5 2781998.3 0 271269.1 7848685.5 1758727.7 0 6101431.7 5061271.3 1387402.1 0 0 0 723949 10672172.5 0 5961861.1 0 0 0 0 0 609419.4 0 1385887.1 0 742808.9 0 0 0 0 1191420.7 0 0 0 0 673269.6 0 691613.8 0 3516834 0 0 4497356.9 0 0 0 0 0 1067491.8 0 0 0 1316178.2 1446149.5 0 4897807.6 5215295.5 724326.1 0 0 1672955.1 331490.3 1348703 689568 0 0 0 1772070 1976466.6 1109977.1 0 3347728.4 0 0 11190030.2 0 4004723.8 0 0 0 0 0 3014656.5 0 0 5346222.2 3785830.6 3693038.8 2869240 0 0 0 0 0 0 0 26769.4 422164.5 3745552 0 1278565.8 0 1929303.5 0 6652478.5 5272996.9 0 237426.3 0 2510960.5 0 0 0 48143.1 3342330 6252473.5 0 287480.3 0 15292.3 0 0 9303932 464431.7 0 820085.1 4179261.5 0 3210431 0 0 0 0 1439476.1 5215023.7 0 0 0 0 0 1023974.8 0 1654290.2 3432842.1 0 0 2639626.4 0 5804997.7 2086024.1 0 256319.5 0 0 5344170.4 9166733.3 1538800.3 2721901.4 0 0 0 0 0 0 436624.3 0 440921.6 0 996185.7 0 2482408.7 0 0 6293577.4 0 0 0 0 1194510.2 0 1081609.4 721050.5 0 2635212.5 0 759987.7 0 2471482.3 2749739.1 0 0 2651554.7 588572.3 0 0 0 0 0 0 1229025.8 0 6132746.4 0 165.976_61.6 - - - - - 165.976 61.6 4 165.9829_294.7 19698905.4 27769847.9 18100736.8 13221169.9 16330993.8 33649147.7 19280261 17855520.5 26953638 29091036.1 36101393.3 17731115.3 28278510.4 18803019.3 28743328.9 19263122.8 19160237.4 36174150.6 21786052.4 18470875.5 19487876.5 20092491.1 16981533.2 24620299.8 19121632.4 16714695.6 16216995.3 22114646 30843940.3 16759895.5 17864525.8 18142884.9 18290740.3 18166361.3 26283625.3 18742493.9 17353496.7 19626665.3 20864866.6 26692604 17995971.6 18104192.9 16923275.4 17909315.3 18004067.7 17856465 17266505.2 19577873 15041208.6 11991502.5 12556264.4 24756258.1 37836115.5 21231536 16363546.7 15233165.5 18085623.4 23400767.8 17819483.8 27650359.3 28452268.6 18384931.3 32428066.8 19736924.5 21180250.5 23770623.4 16212644.3 31111784.7 16986336.3 17413828.7 22419093 19156787.7 26606019.4 13512116.8 33219247.3 14419030.4 13007438.1 11414222.9 16893104.5 22829026.3 18601390.9 17553096.7 16375649.2 17146976.7 18142135 19413298.4 18574992.6 17786097.1 17537650.6 17553596.9 26520294.7 17748359.7 19343592.4 19820000.4 17968296.8 17794528.8 24025207.9 20169086.6 17183635.7 13501422.6 14768309.8 24818147.7 13721142.2 18776210.9 22827941.4 15240040.7 23005912.8 15979139.3 15579170.1 17901157.3 30315538.5 17898483.9 32539206.4 25243430 19492030.5 18269426.4 19561802.1 18843807.5 25421027.8 16593747.2 18229217 15193405.5 17388063.5 8531049.5 15723508.9 24814122.5 18174873.4 18623510.6 18821388.1 25799717.2 18531716.9 18858999.9 18272557.2 18414294.3 18110968.3 17300605.7 18493962 34016965.4 30032672.2 13017336.5 20159818.8 18470008.8 22594480.7 18894814.5 18214714.6 30755076.1 29654159.5 23303392.7 18123171.4 21237026.9 29839793.8 16395778.2 17504271.1 18926079.9 50037035.1 19353096.3 20832642.8 19544699.6 27513125.4 20564625.4 19439336.8 20013572.2 16767019.5 19089709.5 19584257.7 19980574.9 19907699.1 19255067 18476600.6 22976561.8 20355033.6 16389627.5 21653937.2 26138551.3 10816119.4 16433845.5 17474010.9 19079869.9 17487111.4 16463927.7 15023124.6 17143560.8 16719412.4 21246866 15040716.5 19208088.3 17899266.4 19385927.9 19743257.6 23860877.7 16886988.6 15617581.8 13238421.8 24542992.6 12867690.8 21884204.3 23750161.4 20031502.2 19087913 33733590 19572334.4 19976208 22910705.3 31816936.9 22234336.1 14324293.6 20927240.7 9805104.9 12897869 18845065.1 19301832.2 14592029.4 38477089 16562520 10260224.1 21066578.1 19928704.8 12601581.8 20843911.9 18542291.4 13182334 22061436.7 20613307.3 20272505.7 21727745.8 19990836.8 14965221.7 19698907.4 17225073.6 19254055.4 20699175.5 18716506 18991018.3 23680230.5 7304621.7 23496858.2 19633438.7 20762737.4 20440249 17650810.9 18931014 22916473.2 16400182.3 14676624.5 16171469.3 20248788.6 16011883.9 165.9829_294.7 C07295;C11702;C18238 Methanearsonous acid;Methylarsonite;Tienilic acid;Ticrynafen;cis-Chlorobenzene dihydrodiol M+ACN+H;M+2H;M+2ACN+2H Multiple InChIKey=OXBIRPQQKCQWGV-UHFFFAOYSA-N;NA;NA 165.9829 294.7 4;4;4 165.983_20.9 2631546.2 1344947.5 1447935.4 1310942.9 1240852.1 1159386.4 1192895.1 1231372.9 1191972.4 1179181.5 1047651.9 1215079.9 1276332.5 1144207.9 1261716.8 1150119.8 1115016.7 983149 1187454.1 1198919.8 1159387.1 1019914.9 1076198.3 1134477.3 1075286.4 1289188.8 1226923.6 1095850.3 1086198.8 1159053.1 1024353.3 901102.6 926352.5 986301.3 1266627 1045395.7 1038706.3 1093363.9 1201941.5 1216994.6 1181198.1 1088825.9 1015502.8 1118459.5 1053571.4 1071855.5 1058698.3 1047466.1 1106673 1120395.8 1259575 1427509.6 1675708.2 1981353.6 1334458.5 1152520.1 1174484.5 1138585.9 940106.4 1384801.8 1219921.2 960684.7 1332538 1101813.8 1336182.2 1202287.9 1138621.7 1341054.8 1244709.3 1178733.6 1100752.1 978602.3 990247.3 1223637 1342714.3 1645148.9 1525634.8 1090298.2 1072711.7 1037035.1 1049570.6 1113382.8 1095746.1 929741.7 803496.7 962345 1192951.6 971831.7 959765.4 874915.9 883545.9 1070483.3 1213567.2 1206002.6 1012668.7 807598.1 1093782.8 1349789.1 1170577.7 1088981.1 1212887.4 1318098 1227872.7 1469841.1 999934.3 989086.8 1056674.8 1045049.2 1052190.5 1130965.1 1161505.3 1110931.9 1209894.9 1060955.5 1156479.5 1050966.6 1114716.7 1070618.4 1025228.5 1147756.7 1037278.4 984519.7 1066489.8 1022866.3 1086008.5 943177.9 1177834.2 1049497.6 1093763.2 1073129.1 1055659.8 1002305.4 1001212.2 1102388.3 1038031.7 1011681.2 886461.5 2306271.3 1245032.8 1148417.6 1100256.7 1063515.7 1165646.7 1054511.8 1026310.5 1226395.1 1679494.5 1418859.9 1681377.3 1357342.9 1464337.8 1203691.9 1275068.7 882571.5 1472878.7 985034.6 1207070.1 1323853.5 1254190.3 1065668.8 1058245.1 1062523.3 1070210 1017256.5 1012746.9 1167893.4 1341455.3 1011255.7 1139023.7 1116811.8 904698.9 1108564.6 1261025.1 2087399.1 1356022.1 1043601.8 1134467.8 1064042 1037007.3 1049208.4 970354.5 1023162 788817.4 1349905 1082922.9 1273406.1 1051749.3 1159356.7 1238955.8 1203216.8 982730.7 880740.7 994967.2 1071787.7 835277 1009099.1 1108180.2 1583514.4 1064763.5 1161984.1 1169306.3 1177379 1297779.1 924457 1113870 840959.7 1106342.5 1105421.2 1336081.9 1157946.3 1074472.5 1095578 1304565.9 1657884.2 1291316.9 1148839.3 1163672 1099461.6 1083950.4 1012399.6 976005.9 1350980.8 1193382.5 1562362.6 1121196.4 1067086.1 1249550.2 1199284.5 1034179.8 920173.1 1004388.7 971357.2 995828.7 1089384 2124085.5 1147205.8 1042851.8 1020403.4 999007.6 826229.6 1046431.5 829433.3 1009796.5 1152243.2 1132239.4 1124377.1 1081892.6 165.983_20.9 C07295;C11702;C18238 Methanearsonous acid;Methylarsonite;Tienilic acid;Ticrynafen;cis-Chlorobenzene dihydrodiol M+ACN+H;M+2H;M+2ACN+2H Multiple InChIKey=OXBIRPQQKCQWGV-UHFFFAOYSA-N;NA;NA 165.983 20.9 4;4;4 165.9902_107.6 4214351.1 10339719.6 8147023.9 12347602.8 13444435.1 18944476 13685935.6 8602012.9 13030197.5 12865311.2 12260856.5 9904089.8 11057092.7 14825747.1 9229546.9 13887485.1 14971713 13621241.4 10907639.5 9979080.6 10183548.4 12632208.1 15836497 12522765 16118028.2 11053284.6 7984185.2 10764888.2 12658303.5 19476100.3 10691023.8 19728105.9 12805005.6 12103241.5 18584827.3 8919061.5 10642126.4 10714616.8 9303586.6 9094070.2 10258988.7 14076132.4 11000979.1 10761507.5 7460740.9 11330307.7 8876600.4 12942592.6 9999454.3 7558813.6 6158314.8 10632826.7 11039183.3 0 7934465.7 16451424.9 10424004.2 9800576.9 20235623.1 11722954.5 13263803.3 11268043.7 13782341.8 12663100 14069982.3 10871639.7 18980401.1 10902574.2 15842391.7 9397535.8 12245019.5 11816292.4 6455956.9 10715238.6 11315285.7 0 8125795 6629497.5 7458721 9376138 10493070.8 10336698.3 11487673.2 7891303.3 13401750.3 12602869.7 8556652.1 12226605.7 10676883.4 14514634.1 16639774.3 13925311.6 9944675.1 18487858 13514792.1 7498033.7 10032720.4 8395068.1 7412991.7 8886260.4 10390015.1 5531650.7 10921425.6 10339543.7 9497512.5 4919603.8 9585537.5 7057806.3 22011255 14605241.7 12544834.1 9477382.3 7785111 11417382.1 14985689.3 8792876.1 11546941.4 11221488.6 10425092.2 12851579.1 19681162 10815759.6 17533704.8 9509284.6 10191960.9 11597155.1 13472498.5 9144183.3 9070867.9 11173781 13457119.2 12415759.9 11647673.4 9963002.1 11374568 15778380.5 10684888.2 9973077.7 13302971 12680700.9 10699561.1 11405026.7 11967479.5 10514934.7 13480311.3 14069480.4 9139446 13092962.4 0 19918529 17248588.8 7249598.1 14278959.7 11672999.7 13635941.3 17665131 14665253.7 13554546.9 11014159.3 15169569.5 13994000.6 15727276 17744830 10676177.4 18089472.9 14381627 13828667.1 9488227.3 11500404.7 15900460 11219229.1 10270215.1 10977973.4 12279729.1 7098062 10310250.8 10306057.9 8350371.5 8489799.4 11525569.6 7705416 8098174.2 8573775 7666110.1 8978661.1 9011761.1 10515311.8 9353777.1 7395345.9 11761029.8 9430416.1 9813132 8532081 7617087.9 10363279.8 10492853.5 8962043.9 9353124.6 7324731.4 12353096.6 10037675.1 16546642.2 10372855.8 22802115.4 8245784.7 9420789.3 17883891.8 10981003.6 8711278.4 8124573.9 9709269.4 12942806.4 16184461.5 9581560.2 8943402.9 11398554.9 6572906.7 12040051.4 11126286.1 10155382.7 10891029.5 10729692.9 11364013 8689884.6 9776507.7 10367447.7 13902524 10325601.7 9595991.9 9653719.2 10364723.4 11601091.1 9151041.3 10656630.1 8397642.9 11989983.7 11157943.8 11560553.7 11073462.3 14822754.3 11888734.5 19371801.1 9153317.2 6846365 5688052.5 7833427.2 9892866.6 165.9902_107.6 - - - - - 165.9902 107.6 4 165.9911_276.3 1118204.5 1058500.7 1187927.1 1217197.4 1789664 2506561.4 2079335.9 2009766.8 3052175.8 1585100.2 2954499.2 906335.7 1631314.3 1315477.8 2152671.9 1413759.1 1810603.4 969207.9 2642269.4 2962540.3 2126286.2 3119887.1 1422512.4 2100701.9 1940546.4 0 0 1966021.6 1724586.7 0 2075518.8 0 1456859.5 1451021.3 3500582 2063979.5 1243548 1758973.7 2601691.1 2185499.2 1456581.7 0 2718045.3 2455327.3 1515949 1101500.4 1646839.4 1707411.7 0 0 0 0 0 0 0 2553047.6 2449642.9 1294873 2204852 2562278.6 0 0 0 2440594.9 0 849001.9 1361171.4 3761109.7 1693177.7 830353 1950840.2 811699.9 2835308.8 980514.1 0 0 2341604.1 1402606.7 1898098.8 1979762.8 2009343.5 1568027.8 0 1647849.7 1590153.2 2128282.9 0 1391094.8 1861917.2 1624181 0 1805494.8 2376283.1 0 1691589.1 2003458.4 2320240 0 0 0 0 0 0 0 0 1306086 1423317.6 1156314 1499860.9 2019021.7 2574865.8 2095801.3 3316122.1 2025513.1 1161853.2 1308688.4 1312752.3 1615729.8 1462832 1988154.5 1665110.2 1775439.8 3429555.5 0 0 2710336 2481841.3 2573784.2 2413649.4 966150.3 1690247.6 2542334.8 1742868.8 1402177.8 1984028.9 2040945.3 2418244.7 2428961.1 3042936.1 1803116 2858040.7 2117075.6 2354777.6 2027209.9 2939511.5 1052756.9 0 0 0 0 0 1379233.3 2470210.8 2405634.4 2961624.9 1292605.3 953933.2 1901713 3306623.1 2512875.1 3066571.6 2052764.4 1836196.5 1571800.1 1840304.5 0 2031900.3 2268599.6 1836063.5 2101396.1 1057352.2 1747733 1361350.7 0 1619312.1 1344830.6 1657967.2 2823079.9 1916061.8 2281591.2 1045355.3 1912133.3 577264.5 2039216 1962035.1 862681.7 2887493.5 2461253.7 2297075.5 1544386.7 2349903.3 2416459.6 1815051.4 1201821.9 0 2687695.2 0 0 0 0 0 0 0 1736796.5 1193030.3 2525427.9 0 2101592 1775395.9 1732875.3 2538819.7 0 1352086.5 2673348.6 2376540.9 1991336.3 1820551.3 2457789.3 2635687.7 2473878.8 2572305.2 0 0 0 1311164.4 1165289.2 0 1612075.8 2388443.5 2149497.7 1572223.2 1669038.7 2131397.9 2804872.1 2404776.3 1409330.4 1969409.7 0 2103528 0 1507337.1 0 0 0 0 71843.2 663822.8 165.9911_276.3 - - - - - 165.9911 276.3 4 166.0337_69.4 0 930311.9 0 0 0 1061516.8 0 595539 0 481278.2 1255505.2 378220.4 0 0 1185550 411251.2 1090547.4 0 982711.7 833680.1 0 608291.9 786509.6 0 0 0 0 0 0 948136.3 0 500454 0 208698.9 820853.7 586207.7 0 0 1299021.5 0 0 506592.6 0 1082109.9 592716.2 1330249.2 0 1133133.2 0 0 0 0 0 0 3322525 0 743480.3 741965.5 664959.2 629289.8 0 0 0 0 1149036.3 626215.2 0 506582.4 644306.8 489370.9 0 0 0 636838 375699.3 0 0 0 0 0 0 893308.4 0 468083.1 0 0 0 0 774886.8 0 0 0 401355.8 790791.8 0 0 0 0 0 0 0 0 0 0 0 516262.2 669291.7 0 513116.9 0 0 526617.7 0 530271.5 0 2004128.3 0 0 415391.6 0 416319.1 0 2934479.1 0 0 0 635824.4 575323.5 0 0 463777.3 0 0 0 0 0 699853.5 0 1009146 0 0 0 0 552070.9 0 654118.7 0 0 0 0 0 0 0 0 0 523228.3 630025.2 491975.3 0 0 555344.1 0 0 735534.1 592448.1 0 946823.4 895752.6 693842 742246.1 603284.1 0 0 0 0 0 0 0 666644.8 0 3952456.7 0 752627.3 0 0 0 474469 560089.3 686730.6 0 0 0 585172.8 0 0 0 0 0 0 410049.9 405547.5 0 0 616399.7 0 0 0 1112391.5 905713.1 332644.1 485807 0 0 0 625379.3 0 0 488661.2 843523.9 0 889261.1 0 0 0 2709911.8 0 0 0 0 0 0 0 0 0 0 573200.8 0 0 0 0 0 708569.1 0 0 0 0 0 166.0337_69.4 C01353;C07342;C13738;C14404;C17239 Carbonic acid;Dihydrogen carbonate;H2CO3;Quinethazone;5-Tetrazolyl-glycine;Tet-glycine;24-DB;4-(24-Dichlorophenoxy)butyric acid;p-Hydroxyphenylacetothiohydroximate 2M+ACN+H;M+ACN+2H;M+Na;M+2ACN+2H;M+H-H2O Multiple InChIKey=BVKZGUZCCUSVTD-UHFFFAOYSA-N;InChIKey=AGMMTXLNIQSRCG-UHFFFAOYSA-N;NA;NA;NA 166.0337 69.4 4;4;4;4;4 166.0529_82.4 38971483.9 47699691.3 40864627.3 40576875.4 27848557.4 29075300.4 28236507.6 27383058.6 26942758.5 27437317.5 165413142.6 23296195.4 23416086.7 27640904 42677958.1 28347857.6 43281962.9 41516164.9 62607820.2 53940153 49101062.9 46163102.8 43092248.1 81592670.6 46687381.6 40554015.4 40802140.1 45420226.8 57057559.5 191190181.4 46058157.5 43676209.9 76287327.2 38375758.2 83797715.5 68758346.4 81746136.6 60842502.9 64754222.5 41032291.1 32918363.2 57267176.3 55313027.1 44391691.9 41503768.6 56334799.7 48487480.3 43134616.2 42256484.9 46534295.6 52241805.8 61068428.4 39008880.9 44194502.6 24175781.7 28133731.7 16095805.3 21935250.4 36506413.3 27000327.3 67710857 140981299.5 42583530.9 30662567.3 67994869.7 45409724.5 94387197.3 16749680.8 57825794.7 60369603.4 116940658.4 9263563.1 50129685.4 105033468.6 39422436.3 45059246.1 38078770.6 86086256 44181189.4 64794717 68926730.2 54982963.8 74214713.1 34521178.7 69718744.9 110091528.3 62138054 47161223.9 50074796.3 3951294 62067748.5 47280876.4 14991827.4 91306247.3 53434163 60697735.8 18339849.8 29527575.6 32295486.9 52679644.2 37805057.1 27085810.6 21880878.9 65882965.4 47749433.6 29981661.9 45152018.2 43715813.5 52445357.6 70483415.7 92651030.4 41274010.1 116989098.2 38615465.5 153979403.7 77341420.9 85690103.9 69841089.9 67424440.6 72814028.9 30903572.2 96402619.1 78533678.5 21533179.9 55343421.2 39355550.1 67689582.6 56870071.6 80203465 32138460.5 30948380.9 65789760.1 62699256 56836429.7 34893155.9 76361865.6 32796474.4 22577836.5 62876597 38551420.8 19787877.7 129123402.9 17047006.4 19105052.7 32313257.2 101414589.7 39694102.2 45424151.3 64572013.1 36102155.2 39599150.6 2205381.6 24835348.7 63461211 36464106.9 38155107.2 28838786.9 20214675.9 14910718.6 68332868.3 65680039.1 39839943.2 44718560.2 47732034.2 119194867.2 61006051.7 30995927.7 43681104.5 130422153 41345443.2 49193010.8 32985660.5 78147870.2 39071254.7 7533625 60828598.4 91086209.4 83030943.3 51463686.2 97322227.8 72988919.7 16941610.5 39382096.8 47582852.3 25728342.1 45558905.2 58029117.6 14846346.6 85349451.9 84674478.3 101642322.8 43330036.2 39836726.6 60438697.6 82744604.4 98620036.5 41650290 18474472.2 36865734.6 35794487 19155754.8 19792438.6 36232900.6 32539741.6 64388042.3 37830100.2 49438214.8 35229988.2 65615120.2 100537528.8 55632715.7 64848987.8 54780374.9 82957993.2 48835776.4 60542163 76270069.4 88462614 52507316.7 75011830.5 31619938.9 92497986.6 30404395.9 28528649 47208635.7 57886602.5 145580740.4 35064456.4 43722004 46824367.8 105159026.7 2985556.1 56858142.7 50669790.5 70100899.9 53690633.9 29753338 46725380 104485643 42890052.2 49813946.7 117218186.5 23822817.6 18213588.4 18566688.8 24395459.2 15941532.6 166.0529_82.4 C02989;C15998;C15999 L-Methionine S-oxide;L-Methionine (R)-S-oxide;L-Methionine (S)-S-oxide M+H;M+H;M+H Multiple NA;NA;NA 166.0529 82.4 2;2;2 166.0581_56.8 0 1697273.4 1999440.4 1685907.6 2193561.5 4733262.6 0 3641857.9 0 4381656.2 3521362.5 0 0 0 1169984 1565979 1222168.9 1453300.5 2729865.4 14086506.6 0 2546241.3 2123315.8 0 0 1277254.1 1529786.1 0 23099056.3 1897038.7 3152065 0 0 1770103.3 1798198.9 1658332.2 0 3835158 0 1922273.4 1323832.1 1443253.8 4312332.8 2302315.8 2085260.6 0 2978682.8 2384465.9 0 0 0 3205150.2 1127199.5 2969066.1 2721687.7 0 1565922.5 2412915.5 0 0 0 0 0 0 5921822.7 2529306.1 0 0 1863595.5 0 3734489.1 0 0 0 1436773.8 0 4002469.6 0 0 0 0 2946102.4 0 0 6762300.8 0 1276428.1 0 2720088.4 3721309.7 0 0 0 0 2745704.3 0 0 1831691.9 1662359.9 2002796.2 2028729.5 1784241.8 2049457.5 0 0 0 2024611.6 0 2436624.4 0 0 0 0 0 2263574.5 2406512 0 3012826.6 0 0 2409105.9 3107609.9 2641757 1725910.5 0 2421675 2397687.1 2524840.6 2394084.2 0 2316076.5 0 2975893 25344725.7 2683314.5 0 0 4880420.4 0 0 2443242 2218938 0 2673116.7 0 0 2222337.8 2124599.2 2493540.4 2225612.3 2581534 0 0 2072710.5 1757692.6 0 0 3138961.7 3722596.6 0 1988433.6 0 3671501.4 4120112.8 3224859.4 2915390.8 4637381.9 2739089.5 0 2673271.1 4951000.7 0 0 2818905.5 1097781.9 0 3031828.3 0 0 2820300.7 0 4188379.9 2203812.6 0 4667649.1 2819536 0 2985953.8 2883223.1 4281843.3 0 3723214 4616253.4 0 1886162.3 3146339.9 1728798.8 1566524.1 1386149.3 1477233.5 1309310.4 1696429.2 21763846.2 1379367.6 0 0 0 0 0 3022376.2 1618301.6 2514442.8 2559306.1 0 2158282.2 0 2436090.8 2212117 0 0 2720596.7 0 2172718.3 1320977 0 0 0 0 0 2105587 0 9726960.2 2258296 0 0 2006647.8 2387725.2 2822628.1 0 0 2267068.9 1916253.2 2463224.2 1247665.9 1315835.3 0 0 166.0581_56.8 C16628;C16629;C18466 Albendazole-beta-hydroxysulphone;Albendazole-gamma-hydroxysulphone;Hexaconazole M+H+NH4;M+H+NH4;M+H+NH4 Multiple NA;NA;NA 166.0581 56.8 4;4;4 166.0645_278.7 3384012.1 8502665.1 6667513.7 7121466 3488317.1 2772003.8 3304799.1 2794333.2 2970923 2975509.1 3081699.2 3032053.8 2156019.6 2299812.9 3224048.4 1961623.4 3154405.9 3390796.2 3221848.9 3383088 3221182.8 2956040.1 2629499.5 3432063.6 2786088.3 5937447.8 9849242.2 2849912.6 2807383.2 3058047.6 3376041 3247186.2 3251836.9 3758714.2 3836445.2 3493835.8 3568740.4 3487649.7 3556623.3 3160592.1 3072098.6 3475490.6 3729792.8 3500859.5 4158889.8 4241740.9 4485905.6 3686701 6184691.3 4376034.9 5460916.3 4735758.7 3261605 2261030.2 4976046.3 3991094.8 6185958.2 4218602.9 4490483.9 4630830.6 5954864.2 5359102.9 5097097.1 5309861 6167042.5 3391687.4 4863495.1 3790562.3 4987261.5 5146466 3325008.3 3147601.1 3695170.3 384119.2 2766767.6 2284245.3 5894772 6001528.6 4390579.1 1729648.3 2389523 3932028 5649642.3 5154538.2 1018044.4 2215547.8 3054253.8 3597420.1 1331526.1 1951538.4 3604775 1788099.2 1714925.5 3095637.6 2836686.3 3182505.3 2535988.5 1868896 2873797.2 2763042.8 3329571.6 3708783.2 3471026.3 3128466.2 4896679.5 1954565.5 709259.6 3004574.9 3606335 4636494.5 3063236.1 4318167.6 2449570.9 4354969.8 3465303.6 2923912.7 3351830.8 1782978.9 2980771.9 2865854.7 1625507.2 4115207.8 3278845.7 2460413.1 4691703.2 2066806.3 4162401.9 1219531 4614684.3 2974392.3 1654592.9 2109666.9 2047715.8 4704375.7 1799207.3 2170809.3 4580341 5006225.3 4686240.7 7288135.4 6450356 4555851 2643998.5 3564614.7 5362539.1 2741846.6 4890905.5 4769407.7 3620867.2 4698947.2 3591635.4 2040314.2 3042103.3 4318434.4 3692673.3 1456280.7 2446614.3 1556229.1 2559758.4 818967.4 2096527.2 5274282.1 3489819.3 873685.5 2693379.2 6171489.5 2565674 4767976.9 5598434.5 4267069.1 4882737.3 5170281.5 4680060.8 1932959.5 3849722.7 2792932 3099790.3 2954866.8 4906665.5 4715954.7 5254314.3 3288822 3186352 4519586.4 2838761.8 3339250 4241732.2 2439511.8 4407933.6 2801703.2 2677255.3 4505143.5 4689946.1 3174139.8 3467897.4 2542816.1 2974020 2748128.8 3291826 2049174.8 1912299.5 2829771.1 5621888.9 3976973.3 5162983.9 2975401.4 2594950.7 2949114.2 3892772.5 0 3204638.6 4925254.2 2105708.1 4288099.1 4408213.3 4595200.9 2787856.9 4761154.7 1869557.7 4058293.1 4617873 3187579.2 2666974 2612413.2 5549886.9 4720483.9 2550103.9 4455275.6 3775619.2 4111153.4 4271540.9 2236540.4 3945313.8 3760826.8 2640578.7 608053.7 5196138.6 1825672.9 2553842.8 3719514.2 3841955.6 4092799.8 3701340.2 3917015.1 4130911 3215298.9 4709611.3 166.0645_278.7 C07666;C10742;C18791;C20316 Dapsone;44-Sulfonylbisbenzenamine;Diaphenylsulfone;Tryptanthrine;Halofenozide;4-Nitrosobiphenyl M+2ACN+2H;M+2ACN+2H;M+2H;M+H-H2O Multiple InChIKey=MQJKPEGWNLWLTK-UHFFFAOYSA-N;NA;NA;NA 166.0645 278.7 4;4;4;4 166.072_58.2 13163902.1 15199301.5 8901595.6 10860444.1 21291167.7 20484127.4 10814466.2 14987730.4 22648949.4 19762007.7 17660927.1 13226294.6 13339625.4 17850351.5 15870907.7 15482687.4 17971324.6 19558996.9 15722252.8 15203324.9 11779553.7 20195560.6 16789782.6 7734033.9 19721248.7 10246584.3 9050525 13295937 9958313.5 18506694.3 15240081.5 16859543.7 22798815.9 17613095.6 23319061.3 17720790 15997443.5 14041495.8 18836342.4 19969141 17929589.5 14262637.2 17185560.7 16669119 21725987.4 23111428.5 14221443.4 13164657.2 14613665.6 11204891.8 17117320.2 15330189.8 17473109 16653578.9 13349191.3 15525532.7 18964925 20193972.7 14923401 8403406.4 18070859.9 16847319.2 15142484.6 10164821.4 20293724.7 29028701.4 14069785.3 10836096.6 18075524.2 16461971.5 19418495 18616380.7 9903059.3 13535540 16969483.7 16384069.4 14064744.2 18691688.9 15899659.8 11527534.7 16170674.3 20872359.5 25189872.9 15426939.9 18719225.4 15720587.9 15537122.6 16945689.8 22539956.9 9665105.2 14782768.9 11959686.3 14061455.2 13098701.5 13770845.2 18357080.4 17686732.5 14017956.1 13240254.1 16878712 18139458.9 14545000 14082885 17531442.6 15618141.1 15792461.2 13575813 17107337.7 17197276.4 19991182.1 16299967.1 16610959 12574769.4 16729819.4 20380419.5 10049885.4 19268258.3 14016606.1 17022090.5 11472504.3 15663003 23267318.6 18769395.9 18589241.6 16700896.1 15953754.7 11700345 15501144.5 12920861.9 14571920.1 11757693.7 8888404.5 15083713.1 19511355.7 17018734.2 14176210.3 19945788.4 967328.9 12983498.4 18488929.5 22183366.9 19153740 0 17097002.1 13165332.7 14566778.9 19232397 21726082.7 21958108.8 17134808.9 32604380.9 7772909 13690564.4 12312943.7 24802061.2 13247111.9 13425354.3 16281523.1 13101648.3 16326305.6 14268807 17123842.4 12967636.7 18662188.1 17491173.7 22850499.3 16436295.9 12046801.6 20770579.2 13876180.1 18074286.6 13429043.5 17540414.6 20541450.9 10139717.9 17484968.8 15221992.9 14326311.6 15315512.9 21481839.7 19127981.8 10846555 16710008.5 15174418.9 19505126.4 17772491.5 17151740.4 13330758.7 16751287.3 14614490.8 15307623.1 18525267.4 16254609.2 16239290 18179541.7 16055446.9 15417892.1 12290474.4 18486899.7 17069459.4 9644334.3 11245451.3 15807624.5 20896032.4 16221904.4 18257944.7 22581673.3 12813769.9 15483975 19727270.3 18099802.4 20021398.9 18329790.8 21025264.9 20863529 11639328.4 16334943.7 15073036.9 11491093.8 16794792.4 20131363.9 16592325.3 15216341.7 13004038 16065749.3 18245629.9 13593151.1 23335789.6 19983698.4 16921299.9 12407046.3 10737261.8 10060610.9 15926137.6 2909529.5 14842667.2 17915829.1 19860479.3 19546737.3 18855718.7 23912412.5 17132980.8 15409714.7 12474271.7 13031529.7 15086166.8 15784004.9 166.072_58.2 C02230;C02242 3-Methylguanine;2-Amino-37-dihydro-3-methyl-6H-purin-6-one;7-Methylguanine M+H;M+H Multiple InChIKey=XHBSBNYEHDQRCP-UHFFFAOYSA-N;InChIKey=FZWGECJQACGGTI-UHFFFAOYSA-N 166.072 58.2 3;3 166.0839_62.1 47188648.7 47318313.7 42792440 50341973.2 0 0 0 54365306.1 0 0 0 22502819.4 0 0 0 51481209.1 115639513.3 3721776 0 0 113314408 0 0 0 196815801.2 48293475.2 48408320.1 0 0 0 126279175.9 52750355.3 0 94325496.9 0 0 0 180109534.2 0 0 0 41607411.5 0 0 0 0 47610677.9 0 46218317 42792092.3 45287484.3 65084157.1 97767847.6 101760327 47249662.1 0 0 0 0 0 157503638.1 0 46298651.3 48303770.6 151650880.6 0 61291025.3 0 0 0 2842459.2 0 59310309.8 0 78434964 70539472.5 0 66843613 61150901.6 0 0 39622972 73629634 33485780.1 0 34714587 0 0 0 0 0 0 0 0 44503223.4 55479421.7 136412866.4 44624644 63397674.4 0 0 48165909.1 44536161.1 76821522.2 0 0 0 214053424.1 0 0 0 0 0 0 46671875.5 0 76081259.8 53869146.2 179096268.6 56113005.2 6891505.2 93505687.9 0 51196737.2 0 71844078.2 25492798.3 0 37937688.1 50137047.2 0 0 0 0 0 0 0 0 0 0 0 0 9420993.2 0 0 128263350.7 64091494.8 60701949.2 63411898.4 0 0 0 57517604.9 0 0 147107161 0 0 0 0 44850817.8 2857893.5 23296805 0 0 0 0 36023143.4 0 0 0 0 45804040.6 66035958 36321476.9 0 40354136.4 0 0 88725310.5 0 0 46929140.3 0 50398965.1 0 131640061.6 0 0 207971409.5 0 0 0 0 108045334.8 76423855 57964404.6 0 0 58151682 0 0 0 0 0 0 0 0 0 225268869.9 51829664 50998797.3 0 0 0 0 0 0 0 0 0 0 54301600.7 51288943.9 0 0 70370668.3 64268404.2 0 0 0 45601972.7 0 0 40269099.7 0 0 0 164191830.4 0 0 0 0 50352910.7 41658897.6 39606449.6 40273761.5 166.0839_62.1 C04114;C10172 (E)-4-(Trimethylammonio)but-2-enoate;Crotono-betaine;Crotonobetaine;Stachydrine;Proline betaine M+Na;M+Na Multiple NA;InChIKey=CMUNUTVVOOHQPW-LURJTMIESA-N 166.0839 62.1 2;2 166.0863_46.3 3294712390 3814783863 2835881168 2854983217 4927764172 3543576569 3366982922 3502741306 4597399670 3267130112 3363876263 3117273430 3172984958 3874789840 3262996404 2875836217 3331177766 5806050862 3053212845 3619279488 3270878912 4022573279 3066986069 2962506042 3338085539 2981299781 2894958214 2727364693 4177862029 3566774025 3979136934 3664130390 3889731573 2571644893 5584362976 3499546557 3335690736 3202894246 3700486476 3733777929 3553182724 3343982810 3654846720 3280757461 2994782467 3854299949 3425542959 3224890487 2729813472 2743615375 4000439465 4345089119 3383717131 3358764457 3409957285 3255917414 3068601328 3400048213 3280263754 4031515739 4402228028 5309651473 3281598307 3408587092 4306511468 4929459751 3855822959 3495156617 3512585726 4611355074 4749609618 3773140448 3133110054 3084993396 3173097226 3203524040 3252965774 3732013181 3231134707 3422481167 2820922859 3240495050 4542491320 2576540838 3306785666 3747095213 3139295588 2842084360 4126758224 3119077661 3748509413 2586280903 3124337422 2431620200 2984541739 3087522143 3787815147 2651667442 2641544149 3958152624 3934713245 3024946161 2871329291 4246267874 3088414172 2643340006 3894358228 3191731814 3210131768 4145271556 4244463765 3228684411 4614483046 3680348678 3469525556 2929788287 4628874272 3634496050 3013658658 3125012016 3632891596 4673727131 3435374803 2997093811 3498487047 3175493930 4090014064 3243068014 2703479162 3516718641 3282478316 3624376813 4349485086 3808057376 3262548010 3118848389 3397617298 901318839.2 3206539168 2976832203 3850991899 3267076248 3826665745 3020063036 3973135586 3912947796 3887785604 3842044849 4891361315 4060979558 4062626612 1541683047 3211903244 2541454951 3546047867 3292184449 3058724456 3494822897 3135073308 3524928755 3630585646 4049002040 2611881896 3799644922 4108170604 4966771980 3333517529 3338572386 4026600864 3059815739 3413092572 3061141520 3666897817 3740907598 1974232155 3699056865 3339026095 3705427718 3425796623 4082341974 4594096891 3543095481 3238323095 3836168789 4256971722 4266560763 3946288070 2796777078 2867977672 3786466904 3315891763 3859574094 3836171973 4708019152 3785230261 3401061094 3944818943 2382536510 4034384248 4188692384 2980563315 2834942276 3575566389 3610647903 3646480094 3792582316 4066711223 4580724649 3898213681 3336378005 3094899439 3235083605 3953192721 4381860130 4783968408 3233367381 4326470129 3111386503 2461584622 3771642926 3775414536 4146410936 3042744302 2989154078 3542528603 4055177173 3403417244 4368850192 3683646818 3438506097 3310897520 3323711875 2534367736 3734376693 1198178651 3000890117 3199790167 3756176453 3478614716 4181628829 4020992041 4454663084 3317890368 2699441043 2576345167 3784647115 2987291506 166.0863_46.3 C02057;C02057;C02057;C02057;C02057;C02057;C02057;C02057;C02057;C02057 Phenylalanine;alpha-Amino-beta-phenylpropionic acid;L-beta-Phenylalanine;(R)-3-Amino-3-phenylpropanoate;D-beta-Phenylalanine;(S)-3-Amino-3-phenylpropanoate;Metolcarb;Tsumacide;MTMC;4-Hydroxy-1-(3-pyridinyl)-1-butanone;L-Phenylalanine;(S)-alpha-Amino-beta-phenylpropionic acid;Tricaine;3-Aminobenzoic acid;m-Aminobenzoate;D-Phenylalanine;D-alpha-Amino-beta-phenylpropionic acid;Benzocaine;Ethyl aminobenzoate;5-(3-Pyridyl)-2-hydroxytetrahydrofuran M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 166.0863 46.3 1;1;1;1;1;1;1;1;1;1 166.0998_46.7 0 0 10195436.7 10844748.6 11869712.3 9235105.9 7344757.9 9482649.3 6121548.8 0 11876635.6 11587925.3 15542848.6 9517060.8 8188449.9 7178789.6 9250969.8 16979047.3 7267098.1 9731219.8 0 15293656.9 7188349.4 0 0 11072277 9059542.5 0 0 10821683.3 9914789.2 5597952.9 11813037.9 10572871.2 11383964.3 14429548.5 9429792.5 0 5969312.8 13477595.3 9847107.5 9056060.4 0 9393219.6 6624017.8 12630470.4 10303134.3 7126320.6 5760138.7 9745100.3 0 10643023.2 13631994.5 4909152.2 8138957.4 10654542.4 10742036.1 12025624.3 11379286.7 5151575.8 9404358 14504590.8 12760822 9629896.2 13760810 12782899.8 6521153.3 7079111.2 9717572.4 13037422.3 5953327.5 10949820.4 0 0 9275101.2 9607077 12114807.1 7752459.7 12442004.4 10480948.9 10260585.3 11963710.2 13693646 6052800.5 9302150.6 14756356.3 11342804.1 6418673.2 12302951.2 8804496.8 0 0 8110665.9 7039810.1 9952188.8 9276898.3 0 8809609.4 5630943 11988032.1 11753954 6945492.3 10796855.1 7663071.1 11187596.3 6005251.3 10410040.2 12923433 6957113.1 11279506.4 11455950.9 9988837.5 14185434.6 8885027.2 9221877.7 6549967.3 15640952.8 0 9993419 9915855.8 12338378.7 16374732.9 4904933.1 7605537.9 10570097.8 0 14863144 8537984.8 7212327 9600158.1 9183235.4 0 16270896.8 13722320.5 0 11372288.9 7621275.5 0 8931912.2 9287229.4 0 10253378.3 9297095.4 8015267 0 12974725.8 11889771.5 7052938 11714192.4 11670950.8 8576128.1 3572687.6 0 8118892.6 6121742.2 9175739.8 9617010.4 10279898.2 9770249.4 6986698.4 7908998.3 0 0 7575493.8 11473155.6 13452367.2 10906788.9 10094627.8 12515168.8 7636158.2 7887087.7 0 13399279.9 0 8692179.8 0 0 12416464.8 10994820.2 13590313.4 17241822.4 11640899.2 9793136.3 0 14577727.1 13326985.9 13190054 8742804.5 8744124.2 11204828.5 6650356 9781515.8 9999207.5 15690443.4 12766040 6563607.8 8885042.2 8509239.2 9652965.6 0 10206735 0 0 7702132.8 11115132.9 13612861.7 7435462.3 11685006.9 15682254 11928252.1 9078738.8 12303267.4 9216830.5 14821446.5 11152450.1 11268644.7 13060738.9 9463501.3 9259952 8638265.8 9403650 12228218.4 10149687.2 9051173.1 10510209 0 10128410.9 0 5757956.8 3902272 11813344.1 19311246.6 9792932.5 10420745.1 0 8419203.4 7297833.8 10375444.4 9528447.2 8954856.8 0 9722176 8594745.1 7872206.5 7397051.3 0 0 166.0998_46.7 - - - - - 166.0998 46.7 4 166.1239_41.9 13343329.1 13983070.8 9638180.2 10562386 20424993.9 12649128.1 11590572 14511258.4 17473682.2 0 12456411.8 9296133.3 13353298.4 0 10826442.1 8328798.7 10675083.3 20538820.2 5758055.4 0 0 13206460.8 9500390.6 0 0 9068489.2 8313870.5 0 0 10148857.2 10880474.1 9759021.9 11502189 5813143.9 15592357 10019995.5 8662353.7 0 8334703.2 18066691.8 10417684.3 10065890.5 0 11031273.7 10063376.9 17141107.7 10529652.7 12796280.9 5709163 12590725.6 14290534.9 10402246.3 9288759.8 9664942.7 8086553 12787309.3 8342246.5 15081086.9 14375910.5 4918528.4 16259921.6 15568613.8 12842561.8 7575540.9 15140474.4 13557084.1 14091981.2 7908140.2 12467282.1 19869033.8 8283821.6 10638856.7 0 0 8809395.1 15241246.4 8903984.7 7231012.2 14051465.8 10864376.7 13201262.1 9807710.6 20104885 9160861.4 8423092.4 17630864.2 9942456.9 6926192.7 12048286.2 9067482.5 0 0 8860262.5 0 15753381.2 16510929.9 0 8437976 10035343.8 13026900.6 12473507.6 10256591.5 8780432.5 19957243.7 9196515.6 11249745.5 17784924.5 25198214.9 8929566.6 15891659.2 15921415.4 10490806.9 0 12445479.7 11201898.9 10119367.2 16875850.6 0 8547133.9 11120881.6 10465001.5 13852362.5 9475060.1 12325489.3 10635804.8 15576589.3 0 11814162.7 9888407.7 0 14167257.9 0 11002677.7 11652253.3 9819910.9 10876965.5 6730320.9 0 0 0 13237595.8 11122013.8 8153470.4 9652246.9 10656196.6 0 8841472 16005824.1 10667992.8 12920874.1 10596106.3 0 0 11229809.9 5892419.7 11886046.4 0 16075352.2 7845288.8 8232265.5 7360903.7 0 0 10620817.8 12756280.7 22716714.7 14551021.5 7334123.9 14601775.8 9427469 9958645 0 0 13667427.3 0 0 11108275.8 15196607.3 13507178.4 10997834.8 7758210.6 15797525 10774360.1 0 20409721.5 17491987.5 11408858 12359963.1 9692938.1 11599050.4 0 11380599.4 6779035.2 17420866.6 11962252.4 12634286.9 12868998.4 6062572.1 9192352.3 13971647.3 8801386.1 0 0 8901051.4 11021387.1 17528629.3 10569599.6 12380908.6 14388018.4 11290514 13962091.2 13754442.1 13500873.8 14967465.2 18376177.1 11375193.4 13421821.7 11047712 13600260.3 10443627.8 16400868.1 15659685.8 15158770.9 17583973.1 19100159.8 0 2972390.7 0 9900291.6 7939687.3 14991111.4 18536202.2 9898120 10636480.6 2286824 12766694.5 8761050.8 8534119.1 15814923.8 12827833.7 9986630.3 9943781.1 10266418.7 7967255.6 9711982.5 0 7499246.3 166.1239_41.9 C01575;C02765;C06199;C10841 Ephedrine;(-)-Ephedrine;L-Ephedrine;()-Pseudoephedrine;Pseudoephedrine;Hordenine;4-2-(Dimethylamino)ethylphenol;Anatoxin a;Ethanone 1-(9-azabicyclo(421)non-2-en-2-yl)- (1R)- M+H;M+H;M+H;M+H Multiple InChIKey=KWGRBVOPPLSCSI-WPRPVWTQSA-N;InChIKey=KWGRBVOPPLSCSI-WCBMZHEXSA-N;InChIKey=KUBCEEMXQZUPDQ-UHFFFAOYSA-N;NA 166.1239 41.9 3;3;3;3 166.1439_25.3 6172812.4 775899.3 664536.8 630897 10535203.1 690683 8567673 8673249.1 9705645.7 14463045.8 3739986.5 4164481.6 11438115 6786393.7 4349076 534471.2 630854.2 7037475.5 5546899.4 7227849.9 0 4933719.2 634966.3 0 11087959.1 612196.2 3628260.5 0 0 586903.1 0 6696570.8 523415.9 661258.5 7403385.5 1969080.7 0 0 11043226.3 6582764.5 3754996.3 561087 9199663.2 579529 595779.6 0 4205040.1 6694634.3 0 0 11046716.2 14222940.2 915240 8358585.8 3574278.3 4366451 874178.8 3260921.2 0 10410947.4 7179203.2 13832798.5 0 5063747.1 886961.1 862100.1 5933050.3 3619997.6 922894.5 8148740.4 12032630.5 0 0 0 892004.2 9049651.3 0 0 876596.4 8262323.2 8202812.2 5219824.1 11913832.9 854872.3 3675785.2 5283473.9 1000288.5 7153661.1 819778.7 809784 0 0 3436490.6 6882226.8 873335.3 0 0 863406 767423.4 0 5824923.1 51310.3 8852311.3 13223283.8 0 4288128.5 12340749.7 0 3574230.3 0 0 3340910.8 0 10602658.5 5227027.6 87084.1 7740791.3 0 2928136.2 0 126474.6 4504461.3 129664.4 8579721.7 0 4345825.7 10813378.5 0 0 0 126036.9 0 6097137.4 4718380.1 70756.8 4623334.2 3798963.7 130914.5 2470491.8 7853186.8 7890294.2 4980094.9 9448026.7 8766217.8 2197694.3 11261902.1 94770.3 5720356.4 14958016.5 3337316.9 13511681.6 2656380.2 0 19098 6880492.8 5206098.5 8411651.6 5004613.1 38135.4 10273887.5 8499141.9 0 0 4899048.1 3230723.7 13623705.5 24797.4 14157.5 0 5393896.7 3144176.4 6775804 12036548 2141512.6 2283777.8 12215003.6 4754278.6 38232 10585477.5 8341313.2 14064270.2 6168068.7 3056717.4 0 0 5674831.8 7480470.4 2750891.9 2922712.3 7232716.6 81681.4 5473457.8 3351013.4 0 30401.2 100924.2 4021821.2 0 0 7379920.9 3363575.3 4504282.8 0 4368586 4752749.5 4249418.2 6880404.9 7234495.6 13778161.1 5118764.9 273626.8 6804295 13873488 12975285.5 284728.1 8125833.6 11156004.5 219293.4 220001.9 0 205550.8 0 229392.4 0 0 0 0 0 5925907.5 0 4895829.4 0 0 5743362.1 1883785.1 5612621.9 0 0 10413509.2 0 6133523.1 4669307.4 497776.1 251676.4 124758.5 0 4305951.3 166.1439_25.3 - - - - - 166.1439 25.3 4 166.5736_97.9 5810980.1 3706736 4114478.4 3965669.7 4397821.1 1895476.9 1888724 1775026 2002293.6 2002855 1917744.7 2101100.9 2220165.4 1889642.5 1899483.4 1815468.8 1961793.9 2036682.1 1694627.6 2010671.5 2072954.9 1972145.8 1931280 1992172.8 2025281.8 3146044.1 3313339.3 2072175.6 2661222.5 1746114.5 2256971.5 2092700 1898372.8 2219506.6 2972851.6 2065781.2 2235221.8 2114013.1 1861690.8 2088648.3 2920264 1822207.6 2221056.7 3974082 4406284.6 4132555 5148980.5 4418862.3 2892155.8 2707891 10549097.6 9632302.7 4819363.1 5332050 2277610.3 2311838.2 2702666 3219184.2 2471245.1 2333565.3 2903092.5 2288207.2 3225042.8 2447776.8 3246322.8 3004019.2 2038418.4 2066525 2812207.2 3447555.3 1646487.5 1571710.1 2494109 2281803.4 5711597.6 5647332.6 2442605.2 3646184.7 2826813.3 2668283.3 2612288.3 3810827 4709792.2 2915219.3 2118738.3 2240621.4 1727794.1 1785796.9 2028381.7 1368031.7 1877700.7 1600179.6 1130585.8 1420172.1 2410459.7 2291911.6 2101981.5 3480205.9 3283718 5939884.7 6217116.4 4647241.9 4305595.7 1442150.3 2528035.4 2083640 2806042.4 2114761.8 2432046.4 2839887.1 2698539.4 3060478.8 2527472.9 2778608.5 3112376.7 2237783 1896975.8 1626392 1873729 1480175.5 2014544.4 1984221.8 1687045.8 3595156 2502392.5 1974331.3 4809274.9 2097451 1915057.9 2046711.8 1179416.8 1635280.2 2363054.8 2278327.6 1484877.1 1517731.9 1570210.3 0 1553233.8 5750689.4 2735128.8 1736595.2 3175318.9 2738523.1 2463487 3385875.9 6721600.6 6479134.6 7135932.1 4596926.7 1925068.3 1097710.7 1480320.7 933582.2 2703262.8 0 1581070.9 2192600 2295814.9 1905862.6 1619132.2 2784765.8 1819090.4 3191417.4 1244981 4292142.8 2038612.1 2881716.3 1422000.6 2800524.2 2933640.5 3789424.2 1903464.5 6228691.1 791056.7 2232483.9 3370721.7 2452623.4 3000288.4 4317189 3032442.8 3721988.4 2143501.3 3716682.9 2425787.4 2240635.7 2407263.5 1718846.8 4574990.7 1831197.2 3997088 2616551.5 2963809.7 2197440 1767030.3 2028399.7 7070217.1 4284483 5116233.2 7592954.4 5028081 3811079.3 2478264.2 1130049.7 2609592 2898090.8 2136865.9 2375780.8 2453884.5 2402014.9 2995554.1 2612303.7 564449.5 2493918.7 2410184.7 2783298.8 2947451.6 2486706 1927591.6 1977457.7 3186251.7 3204524.8 7054045.4 6587473.6 4191372.4 2486919.6 2382929 2319933.7 2994664.8 3485366.6 2167117.2 1047994.2 2765637.3 2534923.3 0 1498373.5 2768050.3 2054235.8 1397627.8 2545989 1038514.9 1888631.5 1728801.3 2509846 2313897.4 3776936.7 1617634.4 166.5736_97.9 C05349;C10661;C18613;C19290 Ciprofloxacin;Dubamine;Pyraclonil;Phenazopyridine hydrochloride M+2H;M+2ACN+2H;M+H+NH4;M+2ACN+2H Multiple InChIKey=MYSWGUAQZAJSOK-UHFFFAOYSA-N;NA;NA;NA 166.5736 97.9 4;4;4;4 166.9506_50.3 19685124 40727244.5 17503610.5 14784393.9 5635428.9 7383337.9 9048618.4 8664422.8 5649679.3 5534857.2 6240519.2 5642030.3 9707757.7 4176995 5579530.8 5146458.3 5543305.4 6689943.2 4365916.2 9155292.3 7309121 5139207.3 9569765.1 6993717.8 6708248.5 17374359.7 15906753.6 6404486.4 5097472.4 5610859 5391409.7 8507042.9 6098076.3 4624829.3 1896406.1 4887351 7490454 4782878.5 7186210.8 7966878.7 7706599.9 5933274.8 7321852.2 7350351.5 3769983.6 5191470.4 8287071.7 4443991.4 18852602.7 19023110.9 37400044.4 46935399 15143763.1 14831308.5 6231064.6 6352928.2 6540607.8 6685263.7 7133532.2 8922128.6 6643053 4566045.3 8275992.2 6345734.6 5375364.1 4602037.2 6836645.4 7191895.7 8483843.4 7902603.1 4975807.1 5234064.7 6069497.2 4739040.3 15785793.7 12537466.2 5535193.9 6514596.9 8020129.6 6635516.3 9547275.3 7741334.8 4928180.8 7765405.5 4092457.1 4792259.2 4985699.5 4831533.7 9274816.1 5689866.5 6392422.4 11059872.8 9990458.5 5951115.3 9850609 7792586.8 5952827.5 15738346.4 13886074 36083227.7 36272971.3 16900177.9 14509737.6 5193496.7 7550181.9 9212141.4 5764260.5 9336013.5 7331303.9 0 5665583.7 4572730.4 4893586.3 7031841.6 6055887 5299497.8 6253688.2 4404643.6 7919062.1 5948454.6 5880012.6 4407843.9 6477032.8 16265990.7 5358932.4 7738508.7 6076910.4 6221318.9 5994166.9 5380596 6579887.8 5899922.4 5427271.6 5701604.5 6602869.3 5444117.7 5657884.9 0 6847404.5 6411935.3 8591875.7 5446763 8626591.3 7875765.5 8568610.9 9732683.7 17637924 15216107 44156465.7 37465636.8 15602214.1 12673713.3 10930501.3 5415720.9 7594445.3 6129841.9 6297375 6666651.6 10826984.8 4216466.3 6954233.7 8356659 6597662.2 7393347.3 5946740.9 2490838.3 7123871.1 5403912.7 5605027.6 6121537.2 7651447.3 7050670.5 4436187.1 17548239.1 16496871.4 5492161.8 6385757.6 5491616.8 4889086.6 5863669.5 6197963.5 3753399.8 6598754.9 6139403.5 6178361.5 7566110.5 3366592 20489533 5133673.8 6339724.2 7827338.6 4830434.3 8089932 7352587.8 5586052.9 4417156.6 18278579.8 11843073.4 39695033.1 39424110.5 18942082.3 15104739.2 5019784.2 3481478.1 3845275.8 4974276.5 6235344.5 0 5769708.3 8024498.7 8962991.4 8085703.9 5784910.4 6116277.1 4475508.4 9851936.1 6453731.3 4667665.5 5932673.8 4698579.1 9870144.4 7620347.7 17177157.8 17647050.6 9068273.3 6275968.5 5678193.4 6165730 4148966.7 8548516.1 5311700.5 11517145.2 4107261.7 5096830.7 0 3685741.3 7491441.7 4975230.4 8298656.9 4575304.5 4904483.3 5146035.6 5361258.5 20157588.5 15449853.6 34717108.8 8590872.5 166.9506_50.3 - - - - - 166.9506 50.3 4 166.9542_28.8 446682 0 0 148374.4 0 2755013.7 0 125100.8 3906535.5 207980.1 148269.2 4136467.7 135125.4 0 124143.9 3875791 0 135070.4 1518120.1 145042.9 0 127973 0 174244.5 90162.4 0 0 0 0 0 0 125464 2966468.8 0 141790.5 2327188.1 79845.4 0 0 0 129970.3 146145.7 0 76190.4 86492.6 124944.5 0 3996638.6 0 0 0 0 0 0 144242.2 0 0 99369.3 981122.7 0 0 1449142.7 0 382224.8 0 0 32044.4 74688 0 3928769 0 0 0 3183829.7 0 0 75363 0 0 0 4410882.9 0 0 0 0 0 0 0 0 0 47474.2 115097.5 0 0 0 0 0 0 0 0 0 0 397301.6 0 337750.2 361249.4 0 0 0 0 0 0 0 0 0 0 0 330372.5 0 0 0 328360.2 0 0 0 328017.5 0 301174.9 0 1790849.2 299902.3 0 337816.9 357347.7 283049.9 0 0 503244 0 0 321291.6 345722 0 353850.1 0 5875472.3 390918.3 0 0 0 0 250886 194940.9 167616 241777.1 0 0 0 230479.4 3626484 0 0 3993937.4 0 0 1620845 199346.3 0 0 0 0 0 242022 0 0 0 808561.9 271618.2 210979.1 0 0 0 0 0 0 0 0 0 112381.2 0 0 0 149512 0 0 0 0 0 0 0 0 0 59725.9 0 112559.9 0 0 0 0 0 0 0 0 131048.5 91373.7 0 0 0 0 0 0 0 0 0 0 3541285.1 0 0 0 0 0 0 0 0 3277552 0 0 0 0 0 0 0 0 0 0 0 0 166.9542_28.8 - - - - - 166.9542 28.8 4 166.9543_293.1 1229098.6 2147029.8 1623642 1043335.5 2064594.5 2645805.5 0 2971796.5 5253637.6 3653742.4 1968505.4 2668989.7 3691369.5 3650478.1 3811013.7 2542115.7 2470782.9 7879069.9 2770307.6 4866921.8 3077998.6 2741630.8 4557934.6 3046129.2 2960704.5 820663.7 969582.8 0 5260753.9 3311636.8 2238887.4 2308247 2377344.4 2266998.7 3912513.1 2308447.3 2505163.5 2228455.1 2249759.9 3275907.4 2151176.7 2225083.7 0 2409498.5 2154639.6 2103580.1 2105807.1 2219391.4 1297607.3 732037.5 703421.8 0 0 0 1471363.2 1987861.8 2124154.1 2478979.6 2292135.6 6323051 3224648.9 2282138.7 2917838.9 3655950.2 2817169.1 0 2314942.7 4506233.5 3639489.5 2268524.3 2707503.1 6705880.9 5640438.6 3832492 0 966038.4 1571228.2 1775198.3 0 2460705.2 2375447.5 0 1993675.9 2065878.7 2049779.5 2175981.6 2313436.5 1536980.3 2205775.1 2051400.3 2718775.1 2211426.5 2712955.3 5571143 2090786.8 2295690.6 0 1225148.4 1152733 0 0 819944.5 687901.9 1590752.5 1846105.6 1895158.7 5457239 0 0 2372486.6 2210296.4 2310415.2 2389076.9 7185236.1 3648712.8 2556855.8 2846158.3 2576744.4 2437107.4 2194169.4 0 2562344.4 0 1159504 1817299.3 4750321.6 2271203.2 2502261.1 0 1661321.2 2138227 2304007.1 2639277.9 2672318 2205742.5 2138130.4 2204778.9 3230194.8 3596119 2139758.7 2396784.5 2340419.8 6568112.6 2286008.1 2396266.3 3589183.2 2434635.1 0 0 1186076.8 0 1617984.7 2543410.9 2405893.9 6563384.6 2608843.4 0 3178560.4 4073855.1 2507737.2 5899848.1 6259607.4 4389243.5 2447323.7 2474078.7 2950489.8 3091911.6 2744236.3 0 3085618.8 2131046.1 2516420.2 3453007.7 1701139.4 4120476.7 1853054.6 1893714.7 2251836.3 1895834.4 1931421.1 1749570.4 1829016.6 1890546.2 2079773.7 1853474.7 1583592.6 2344668.6 2212261.7 2136265 0 0 0 1614783.4 1615758.8 1723863.6 1711599.8 1178710 925552 0 2959790.7 1107168.1 0 2498688.8 0 2484191.6 2334597.6 2477653.5 7604504.5 0 2565952.5 2265026.9 2169220.8 0 2583760.2 2302770.1 2159926.8 1946819.9 2100428 2074853.7 2149497.2 0 2497656.1 0 0 1652022.1 1528777.1 0 2292279.7 2053196.5 0 1630617.4 2069884.4 1386485.1 0 3258045.3 0 0 2162241.1 0 1486134.8 0 0 0 0 2008993.8 0 2426805.9 166.9543_293.1 - - - - - 166.9543 293.1 4 166.9731_117.3 12332740.9 24462014.2 23254662.8 20705307.7 14695308.9 8536550.6 6844003.1 13323004 13354734.7 8437248.4 9574319.3 9456487.4 11866216.4 11278675.2 12454265.6 8664513.7 13209333.7 7033635.8 9968701.7 10317632.7 10105785.2 9283835 0 7635200.5 7795312.2 24058553.7 23399526.6 0 9449358.3 6704683.5 13059475.5 6171210.4 14090501.7 8187826.2 9694204 8385727.3 8460758.3 14448697 11351078.3 8953387.5 9180670.1 6543014.6 0 8596796.3 8271304.6 8831468.6 8647324 9184978.5 15056390.7 13992482.4 24573580.7 24005979.8 24688936.6 28145994.8 9309415.4 9020798.5 8845385.6 8841653.5 7687701.3 0 6522201 9323816 8628819.8 8701109.5 0 11173856.5 7111645.8 7842832.3 8672577.2 8402753.4 9980248.9 12853432.4 5578321.5 9526900.3 19874823.4 19618819.3 11288679.5 6537150.4 9441892.3 8811572.1 8499856 0 10107685.2 9545271.9 6336552.5 8601820.2 12950498.4 11272733.8 11127537.1 10120182.8 11684404.9 12142100.7 12800905.8 14118876.4 10333038.1 10277207.6 10453452.3 16509326 16587079.9 25462690.6 29694276.3 17514680.7 19085948.6 9841889 11451121.2 11530749.1 5483566.5 16672440.2 15979299.6 9285940.4 8619287.7 10971637.1 8282103.2 11283697.6 10788754.4 11986785.9 10043805.2 10078750.6 12447223.5 12250877.8 10712750.5 9167969.8 5919248.5 17957722.2 7116183 12186399.8 8288261.9 9010976.2 13391322.9 9596834.1 10399267.5 9722331.2 9039430.1 8960612.4 5965805.4 10736453.8 9401681.8 7113565.4 13921601.8 6709140.6 9455734.8 9758453.1 0 12891324.2 11701702 9286859.9 20293581.9 26689024.6 26253113 21341587.1 27030456.1 10019174.4 10021999 12449816.1 9678816.1 9272102.6 0 5621553.1 9847982.7 12824391.9 10533053 4327689.7 9285055.1 10795335 9610619.8 9388698.5 8515726.8 6716227.7 15850177.3 12447494.5 3146051.5 14427249.2 9853215.2 24435629.8 6098534.5 6523669.6 11574962.1 10802283.7 10987729.4 19717693.4 14694111.5 11608814.7 3223069.3 9650682.2 13034048.7 10954350.2 9245340 9380431.5 10887392.6 7462096.6 15621280.7 12466733.1 9814002.9 14578269.8 13432976.9 14604753 24862677.4 15212518.3 14982101 26335657.2 21349736.2 19936708.4 11418468.7 15086701.2 12715221 8247198.4 14253355 11614864 11653375.8 7763238.8 13512879.5 9900849.9 3658955.4 11429488.1 9955713.8 10702393 13891145.7 9747954.6 13132795.1 15653144.5 12851379.1 16001845.4 25097695.6 23076930.1 10235302.2 10503689.4 9910422 1860633.5 9373568.1 11486282.1 8214512.7 8095914.8 8145856.1 12754718.3 5482716.3 8626775.6 0 7791852.7 11893618.9 13401330.3 1509161.2 7986644.1 8652953.5 12920103.6 13158623.8 14294123 10920402.3 166.9731_117.3 - - - - - 166.9731 117.3 4 166.9732_295.7 3497852 10850666 6336970.5 4259361.1 4576656.9 3731891.1 4667676.7 3537352 3059096.4 2927815.1 3403436.9 3240353.2 4556547.4 5195301.1 2829209.3 4158380.4 7994890 3332729 4557858.8 2880204.3 3683166.7 4223385 0 2582562.3 3906635.6 6406702.4 5147756.5 0 3112106.5 4315870.8 5691272.5 2776303.8 2887390 4001486.6 3089471.7 3102233 2846878.8 5976134.6 4528215.6 3644509.5 3444294.1 2957183.9 0 2799902.5 2905238.3 3233829.5 6843470.1 3706812.2 5050196.5 2980605.7 4342765 7338085.4 3772606 3170327.3 3436044.8 3011476.6 3684049.2 2112796.8 3472053.9 0 2417602.4 4592482.6 4420322.3 3702605.7 0 3660137.6 3247943.6 2123327.9 3910717.1 3498770.4 4184902.3 0 9152312.4 2459388.1 4349767.1 3464168.8 2968090.3 3298565.7 3034739.2 2702167.4 2501505.9 0 4049514.9 4096671.4 8550433.4 4041435.9 6886505.6 3455194.9 5251584.8 5507536 4341284.6 5216788.8 6805473.5 0 3664228.7 3585159.4 4271927.7 4138431.7 4643924.6 3662715.6 4745492.2 4540132.2 3317009.7 3637774.1 3850043.8 4580432.8 3893693.5 7712771.5 7023888.2 7469702.3 7346125.3 2844361.6 7635340.5 4020393.4 2448452.9 4513532.6 3377719.3 3748176.4 4770612.9 5789433.5 0 3236227 8310878.6 4198112.5 4003371.9 3164428.2 4351484.3 5752106.6 5835597.6 3610834.9 5338220.5 4151459.6 3749479.2 3587057.3 3623444.3 3911095.7 4004137.7 2113046.2 4185771.8 3604382.6 3196435.2 3685136 0 3225586.8 2390276 2474687.4 2741003.2 2459479.8 1924273.8 3683084.3 4625735.2 3003769.6 2534113.5 3998423.7 3337612.1 3956135.5 0 8636838.8 2861413.3 3222222.7 3907287 6786175.5 2863173.2 4016842.8 3507771.3 2681592.7 3061551.3 4279942.1 6468562.1 4969234.2 6629170.6 5724794.7 2912903 5264253.1 5098345.8 5674081.5 4530126.6 3531141.5 4583100.4 3811004.6 6872576.8 3247673.6 5636173.7 3021621 2851744.2 2161278.8 2888774.7 5863002.9 3353528.9 6616384.7 6125711.7 4650561.6 2385535.6 4967996.1 1918024.9 3702199.8 6353862.7 3084669.9 1815171.8 5671175.6 4113502.9 3810095.6 3019723.7 2615917.5 3630439.8 3884744 5554873.8 0 0 1632348.3 5016793.2 5031383.3 9873662 4886791.4 3001558.4 5300956.1 5461446.9 6450640.6 4404862.9 4813741 5180793.7 6838450.7 4336646.3 3640451.1 3041003.8 3280919.3 4728405.9 4748656.6 3266919.5 2097681.6 3442609.9 3855064.8 2908148.2 2877556.5 2362461 6041509.1 0 1562493.5 3881866.5 4393494.9 3075935.4 1768736.4 3489630.7 4809846.2 3246212.7 4680130.9 4246734.5 166.9732_295.7 - - - - - 166.9732 295.7 4 166.9828_294.6 0 0 0 0 0 2696504 0 2279462.3 3100696.5 4625273.7 2758651.9 2108170.7 2517949.5 2864248.6 2681823.8 2615323.6 0 0 2759367.8 6116931.4 2379207.8 2049526.6 0 2452728 1605327.2 0 0 0 0 0 2128600.8 1679996.8 1627306.3 1890429.1 3205634.5 1779933.7 1862740.1 0 2470576.1 2504104.6 1733183.9 1595179.2 0 2117429.7 1578226.3 1661102.2 0 2315133.9 0 0 0 0 0 0 0 0 0 2614158.7 0 0 16308.9 0 0 964327.1 0 2996063.8 1835239.4 2288705.1 3192404.1 3198065.7 0 0 0 1372264.6 0 0 1977579.5 0 2273585.3 3012984.2 2398217.3 0 0 0 0 2796068.8 0 0 0 0 0 2164033.4 0 0 2661708 2174067.3 0 0 1760888 0 0 0 0 0 652327.3 2989631.1 0 0 0 0 0 0 0 0 0 0 0 2430113.2 0 0 0 2074925.1 0 0 0 0 1828207.4 1782493.2 0 1669005.5 2767002.6 0 1963003.9 0 2305354.5 0 4314223.1 3451138.1 0 3069120.8 1785055.8 1761385.5 0 1740840.6 0 2443875.2 3439278.5 0 0 0 0 1455809 1795524.4 2816985.1 2723228.5 2127674.9 0 0 4166207.8 2238316.7 0 0 1111095.4 0 0 2133634 2243417.8 2973855.7 0 0 0 0 2601305.6 0 0 0 0 0 1572163.2 0 0 0 0 0 0 0 0 0 1766674 0 0 4229127.3 1389318.9 0 0 0 0 1076589.2 0 0 1536443.9 0 0 0 1343963.7 0 0 4104168.3 0 0 0 0 0 0 1572575.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1801839.3 0 1497689.5 0 0 0 0 0 0 0 0 0 0 0 2043652.2 166.9828_294.6 - - - - - 166.9828 294.6 4 166.9904_292.7 9095131.3 0 5220075.4 4749973.2 6549086.2 8001165.2 4339892.8 1995824.8 5302401.3 6885566 4352154.2 3811602.3 6537225.7 5047979.3 7297877.8 5127442.6 6782159.9 5664875 5929932 11743356 4054478.3 5573059.8 4662387 4110152.4 5276678.4 4194567.3 3523990.3 5923454.6 2250177.4 4597698.4 4663657.4 3846020.8 6081230.6 4426451.6 2319084.4 3750804.6 4008894.4 4389441.2 4765671.2 4895019.2 4163926.5 4756728.8 6330518.8 4443738.6 4635261 5463507.7 6167168 5158854.6 4384898.5 3542333.6 3120401.6 2393709.3 6177029.3 2800367.1 3110632.4 4027615.9 4337236.9 5426253.5 4628411.5 8318791 6843930 6517456.1 5794596.8 4412670.4 8883258.8 6187989 5350624.8 4246726.1 5357419 5724630.1 5127812.7 6286404.9 0 7769489.6 0 0 3663571.4 3450616.9 3753001.2 5904763.5 4847107.6 6144163.3 3994958.1 3647173.2 0 2642825.2 0 6318162.9 4949795.8 3305934.5 5995379.9 2141327.4 6356788.8 0 6193462.4 2879483 6775272.1 3598200.3 3369000.6 2549141.5 2328464.3 3863633.9 2789417.5 4935444.2 3191919.9 5171865.2 6268865.1 8183389.3 6080729.8 0 3775811.4 4070950.2 0 5323908.3 5069798.5 2746922.3 6423338.7 4070759.4 5883152.7 0 7319101.4 5524482.8 8211879.5 3803364.2 3982169.5 5026066.7 5359415.8 3275020.9 0 5032500.3 5030344.5 4528804.9 4087711.5 3269367.6 2621434.3 4228762.3 1292882.6 5646127.7 8342889.2 4641135.6 5288690.1 5200545.3 0 4361871.9 6145586.9 3602671.4 6020152 6684734.5 2474496.7 3202981.2 1292973.2 3624699.1 3248353 4528254.1 4125279.5 4830370 0 0 7593679.6 6653911.8 3332956.9 0 2997412.5 4926772.6 4301718.7 3486575.9 5259538.2 5565038.8 8868290 0 0 5102986 6679338.4 3899267.8 0 4060462.9 3524384.8 5359162.5 5152142.1 3957317.4 4751581 3716759.4 3355101.7 4520038.4 3972788.2 4172912 4180588.6 8587017.2 5071198.9 0 5265459.1 4667077 5964775.1 0 6011240.1 0 0 3411072.9 0 0 0 3381019.5 4258565.2 0 4224771.4 3843972.2 5804822.6 0 0 0 5366527.5 4833340.2 0 5411173.8 5114346 6682984.5 3569171.4 0 4095401.9 5377751.3 0 0 0 0 0 5131347.7 0 0 1317356.5 0 0 3623914.4 4244874.1 4673071.2 3944310.8 6572489.8 6797635.4 4023443.8 0 0 0 4338472 0 0 4400744.9 2682490.2 0 166.9904_292.7 C06206 Benzoyl phosphate M+H-2H2O Unique NA 166.9904 292.7 4 166.9908_18.9 598601.5 0 276210.6 194928.1 205949.6 190845.9 198310.9 200707.8 235059.5 205733.2 213305.1 190836 242677.1 287126 169539.9 183826.6 0 213252.4 215464.9 189114.2 181438.4 166517.3 233836.4 176665.9 165330.1 0 193840 169756 165417.1 208792.2 210927.3 102331.3 173155.2 203851.9 224715.7 183556.3 160222.9 175699.1 214475.4 206398 189745.2 169252.6 0 169934.4 207309.6 164104.5 0 152362.3 173681.8 181322.4 193191.7 0 211690.7 434997.9 245296 334276.8 175098.7 170046.8 142397.3 0 0 148310.3 260472.6 225330.3 0 239530.2 241844.6 253398.9 208115.9 191055.4 134399.2 0 0 220397.4 0 0 269942 162187 168808.4 140161.7 173173.2 0 133434.2 160836.3 0 145072.1 0 153387.6 161345.5 0 148609.7 198624.8 0 0 174160 158788.4 194143.5 281640.8 0 0 0 0 197808.3 213994.3 183602.7 198715.2 148084.7 0 0 0 174376.7 190794.2 0 183669 177812.8 145262 168476 155787.3 196400.7 0 0 160973.3 0 141255.5 191429.1 192474.1 0 163547.2 0 209275.5 188933 136607.1 199113 176734.1 154374.6 145537.8 168280.7 508749.9 210694.2 167122.8 174588.4 163588 0 199897.2 146311.6 167066.1 291393.8 310470.9 218057.4 0 351581.3 255948.6 207427.1 143319.9 208212.4 240494.9 0 0 216687.1 205881.1 121648.5 0 184163.1 154056.8 141163.1 217341.7 159966.1 210939.1 0 0 0 136507.6 305137.1 0 0 175686.9 124508.2 174872.8 215448.7 172270.8 0 151751.3 0 212602.5 116626.3 192526.7 188167.7 0 155692.9 0 0 0 132777.5 0 0 0 0 251366.5 0 0 0 156250.9 162992.9 0 175784.6 188937.6 0 0 0 0 0 172308.7 0 238943.6 176481.1 0 140344.9 0 189888.5 0 0 0 0 0 0 151273.8 0 0 0 0 0 170134.2 182933.9 202590.2 461038.1 0 0 169098.9 0 0 0 154237.6 0 0 165227.4 0 0 166.9908_18.9 C06206 Benzoyl phosphate M+H-2H2O Unique NA 166.9908 18.9 4 166.9993_120.2 4512939.8 8527830.6 15654447.6 15533269.1 7940579.4 11567523.6 14298845.7 5993537.1 11871662.9 7897458.7 13247050.2 12839527.4 13424327.8 11244265.9 7803421.1 8304965 16051838.1 6915798.4 9064112.4 9285023.8 6570219.5 4616117.5 3925303.5 11287645 10191091.5 0 10156594.8 5250794.7 7720583.3 8953321.4 7746535.6 8366377.1 13815866 14254560 7226944.2 17122073 2650217.1 12266201.8 14166663.4 4444842.8 6756694.1 7792397.8 0 13368936.5 14617806 9891475.2 15483347.6 12374038.6 17198339.1 21020831.1 15569795.6 21850917.5 12001034.5 9457933.8 7314374.2 11847262.6 8894635 10436130.7 7886300.5 7680292.6 0 7739461.1 6783624.2 6771478.9 7142742.7 6874142.1 7553576.7 7259594.1 9840658.7 9665394.3 7333777.6 13876120.5 4506178.6 14517681.9 23248915.9 18454132.7 7758318.2 10974422.3 11834016.9 8296082.3 13598219.4 6444138.5 9184718.1 8607345.5 9453677.2 10215250.6 12653098.7 10363677.6 9765538.1 10944574.8 10623331.3 6237099.5 12660122.8 0 9935017.7 7209468.2 8253062.3 17951273.5 14928714.4 21956731.3 24783175.6 13624666.7 17000495.7 9357097.7 7681649.3 12356467.9 7376117.1 0 4157407.5 0 7807026.8 11796145.9 10824575.5 6297659.6 8334042.7 10131786 10010428.2 9622747.2 9899934.9 5059240.8 18155489.1 12901028.4 0 15011856 6766013 12962883.7 8416726.2 6327975.2 0 10345446.8 6874114.9 10437015.6 8529435.1 10917159.8 7637443.2 10976908.1 10964728.2 4866389.3 14461236.2 11007878.1 11514145.7 9519565.9 14081019 11799160.5 13437094 5584884.8 18678121.2 0 19119597.1 17270080.6 9202206.6 10285574.4 7321516.8 6975739.1 6233460.1 5914000 0 0 7878322.3 9124692.9 13523489.1 8351956.4 9486105.2 7183851.5 7704506.1 9029557.2 13259556.8 7531956.3 0 0 0 8208183.2 7048968.5 9913936 14349358.2 10459850.6 10635607.9 7951717.5 10397583.7 10608502.6 12078310.7 9757369.8 13475212.8 12909976 10455635 11237499.2 11186603.9 14638983.6 9145242.8 0 13321422 9250028.5 11310386.2 9568281.7 11612382.4 14811610.1 21295276.1 11055339.6 30580679.2 24751471.3 11597200.6 15544561 8329926.8 12151600.3 8458683.9 9703650.9 0 0 0 3873027.4 11078526.3 10252251.4 0 7227009.5 11314473.2 11156321.3 6018219 10547497 10763571.6 6034530.3 11347825.2 11220897 18734321.9 16813885.7 8338655.4 9324694.6 8291630.7 12155428.7 12910703.1 0 11948149.8 5865843.2 11361587.7 10394711.6 5300983.4 8225951.2 15604679.8 12467212.6 8725948.8 5521902 17451189 9958957.4 4142166.9 13694971.9 16340054.1 14546779 9140036.4 166.9993_120.2 C14873 Thiodiacetic acid sulfoxide M+H Multiple NA 166.9993 120.2 3 166.9993_283.8 0 2739613.9 1970055.2 3245198.9 1791723.8 2211809.9 1858134 2190284 3085452.7 2871277.8 1068601.6 2723600.7 1444845 0 2233662.6 2299895.1 0 0 1388699.8 1884073.5 2094747.8 1898488.8 0 1940090.5 1833546.1 0 2262904.4 0 1813183.4 1404253.5 0 1305459.3 1682983.9 0 3337346.3 2522883.6 2455939.7 2714267.7 2582980.9 2777215.3 1055883.1 1386086.2 0 2297272.3 3228342.1 2320631.5 0 2873813.5 2475267.3 2796646.4 3405256.5 2360431 2158026.4 2186117.6 1715320.4 0 2070743.2 2236962.8 2871956 0 0 705672.2 0 1278725.1 0 0 2898983.8 2088971.5 906881.1 2595069.3 1513079.8 0 0 3001964.8 2398319.6 3026422.6 3388651 2441435.4 2942953.2 2920538.1 1997357 0 1935085.4 2463086.7 0 2588837.4 0 3167814.7 2482849 2306568.8 2891841.4 2922322.1 0 0 1662343.9 2385435.3 0 2895647.7 1911752.8 2418507.7 0 2402696.2 2550450.4 2663987.9 2678642.4 2783434.7 3221192.5 0 2232879.8 0 2964650.5 2937170.4 2133072.5 1779211.7 1777155.7 2789679 2638185.9 3132960.2 2365895.5 0 0 1745689.7 0 1244885.9 1205416.9 2951842.1 2521816 3382905.8 0 2633065.6 2327410.5 2165719.9 2308641.5 1703139.3 1053235.7 1429714.6 2118288.7 2551430.5 0 1200649.6 2205182.7 1530714.4 0 2396318.1 862195.1 2211293.3 2602352.6 0 1894525.2 2658029.6 1268278.9 2444666.4 1663316 2198085.4 1824920.7 1121269.2 0 0 2780264.5 2555441.2 1374384.3 2209886.8 2193332.1 2671317 2439470.6 2073076.2 2664877.1 1891517.4 0 4827176.4 0 1752360.6 2573864.5 2714519.5 0 1665006.1 2603228.6 2404092.6 2265659.4 3520972.1 2583415.6 2420106 2135969.9 2312285.1 2522908.3 2307624.8 2751112.9 0 2343920.1 0 0 2639903.2 3043212.5 2824974.8 1812877.6 0 2385490.4 2740488.8 0 1427396.5 2952655.1 1500437.1 2347493.2 0 2718833.7 2753739.3 0 0 0 1717237 2185557.6 2717438.1 0 2691679 2989692.7 1951275.9 2245940.2 1788361.8 2474883.3 3140301.1 2805691.7 0 2367437.5 784262 1179312.9 2312650.2 1889773.9 1949614.5 1750829.6 0 2157185.3 1864733.8 3592193.6 1932681.6 1294736 2791070.5 0 1926922.2 1142775.6 2110198.4 0 2216353.6 0 2711942.3 2987183.8 2246390 2634026.9 166.9993_283.8 C14873 Thiodiacetic acid sulfoxide M+H Multiple NA 166.9993 283.8 3 167.0128_108.8 3654912754 7915888351 6906671214 7010876030 4321742287 3939024220 3936062730 4109569891 4007020390 3794340006 3883654243 3900901395 3505938180 3853433194 3742229182 3655720926 3663398498 3638216799 3690913260 3756848061 3641727827 3537509542 3519479253 3714194717 3463912416 6723150453 6960260118 3702940663 3787370882 3089271104 3968779843 3713816850 3790840256 4000507232 3906805660 3669784063 4105242377 4035119492 4058321984 2790181301 3036252694 3119550558 3301445845 3448268254 3562024016 3769886835 4015053825 3388369341 5640666936 5960020116 8984299927 8603577858 6749126998 8672242407 3764773558 3692553105 3904864423 3828839471 3704623822 3769297980 3724189082 3773460251 3527889736 3872006295 3851484335 3829049158 3768576545 3918708691 3798037284 3788408004 3833868433 3706507261 3514812895 3341941832 7353203365 7365146623 3542971003 3677617524 3658823930 3691573563 3349265115 3448950038 3469768323 3568712940 3660312996 3631215841 3800661286 3715792028 3592166585 3538987076 3617544412 3876032269 3715960190 3521973318 3670062351 3728423512 3625151334 5962906998 5687524787 7381406638 5082210699 6496034057 6749003547 3477998309 3841334894 3630216804 3656649680 4014524466 3528078439 3759977740 3576298177 3734805874 3753659604 3761093185 3672103217 3772308297 3788986318 3899729075 3680310070 3835932079 3693991048 3522506263 3708443817 6179079943 3387315262 3592383784 3600087980 3752314939 3649402730 3649904714 3710063860 3285803313 3984748263 3848151022 3917038235 3665588177 3706099792 3821211321 3789015004 3915786904 3663800682 3869163016 3802513368 3725014989 3973260299 3800326487 7124773418 7285255545 10877552856 7270458297 8623058544 4299800333 3726411663 3796390379 3670203478 3337200535 3398440421 3812427112 3616293166 3821119317 3123295495 3676905116 3918505665 3963950723 3800472250 4056613895 3653569265 3880398983 4071727729 3433478672 3850884772 3611729019 3891628358 8311567009 4694198220 4261699561 4269162975 3909575158 3980940673 3551422230 3971020614 3972172718 3714516821 3445752945 3867860566 3333900017 3891137261 3388345331 3635696296 3623597359 3983587140 3959551105 4051705383 3519116818 3425030494 3730939087 6198332457 4726645529 8747735677 9119743496 6805957566 6791096934 3581254877 3609931284 3825746227 4083306823 3917538046 3155720387 3042756254 3197682287 3322655554 2809817991 3294931333 3441424879 3510344130 3811826131 3750324424 3626463734 3580701037 3965056573 3623101191 3932498233 5874157527 8559528285 3835048976 3950064578 3730296540 3959504495 3948943650 3876592299 3832516741 3608647997 3987690612 3745360544 3620022647 3677941322 4089525708 4173191824 3813445705 3604689121 3937896403 3395922623 3829190704 5413687789 5656352892 6445863071 3819576354 167.0128_108.8 C02271;C03494 Dichloromethane;Methylene chloride;Methylene dichloride;D-Erythritol 4-phosphate;L-Erythritol 1-phosphate M+2ACN+H;M+H-2H2O Multiple InChIKey=YMWUJEATGCHHMB-UHFFFAOYSA-N;NA 167.0128 108.8 4;4 167.0264_280 0 2646910.9 742556.9 1747118.2 0 1981219.4 0 734648.3 1911446.1 1312682.8 2189464.2 2488680.4 1756809.3 0 1665762.6 1621123.9 0 0 2192779.1 0 0 0 0 1146437.4 1652932.6 2011451.4 2508409.2 0 0 0 1027637.9 1539975.6 3580527.8 2443108.9 1564410.6 2324412.7 3142586.4 1836714.6 791911.1 1328388.7 2514833.1 2046958.9 0 1918769.5 1380775.1 2241499.6 0 2325378.7 3739230.5 2319178.6 3096104.6 2762107.7 1319721.5 980098.3 1670533.1 0 2127147.7 1915229.3 2946803.6 0 0 1484531 2129741.2 2165933.5 0 0 226404.4 2175114 1669873.8 1827249 1158359.4 0 0 2187428.1 2575823.1 3032591.5 3760879 1462270 2494643.1 1596132.9 3007858 0 2772295.4 1317384.7 0 1645014 790525.7 1674838 2380477.4 0 2732334.9 2419261.6 0 0 1991211 1942106.1 2204479 2703352.3 2019655.2 2300358.3 3235355.5 1876078.3 1645527.1 842057.5 2491405.1 2380287 2569753 0 0 0 2256742.5 1310580.9 0 1857142.4 2246525.7 2165541.7 530110.2 1293207.8 0 1845714.9 0 1186719.1 0 1555513.8 3177808.9 3325417.5 2048845.3 1836564.2 0 1033139.5 992224.5 758999.9 2377525.7 1135390.1 2022929.8 1068821.7 1636046.1 1774979.3 1946171.5 2286329.5 2777025.4 2125451.5 0 1456212 2513893.3 1786676.8 2880597.6 2060223.9 3180032.7 2864345.8 2195531.9 1317230.6 1410437.1 1298565.1 611794.7 1830442.9 0 0 2234794.5 2875509.9 2204639.2 1371078.5 2393852.7 691142.3 1780372.3 1467124.4 2913453.6 1873737.4 0 0 0 2013101.1 3519541.5 0 0 3304766.8 1741410.6 1661114.7 2307186.7 2046763.9 2568695.6 2154948.3 1652318.3 954031.3 750695.8 2122861.6 2837620.5 1043280.9 2319360.3 0 0 1876845.2 3276082.2 2058435.8 0 1641885.2 2623654.5 2189319.1 0 2693586.5 2206167.9 2112951.2 1033457 0 3013733.3 1890986.2 0 0 3773378 1281788.9 1715388.4 2534784.6 0 2525498.7 2182747.2 556644 1658215.1 1798611.2 1699103.3 2723098.6 953092.3 1107018.7 1719197.1 2890039.3 2236158.7 2392561.5 2728038.6 0 2839043.2 1346586.5 2205255.5 1442558.8 1216253.2 1478384.1 1810538.7 994950.2 0 2017407 1278282.7 1063300.6 1277504.6 2348466 2116296.2 2923513 2989655.2 2091639.9 1352793 167.0264_280 C07886;C07928;C16200 Brimonidine;Chlorphenesin;Phenylboronic acid;Benzeneboronic acid M+ACN+2H;M+H-2H2O;M+2Na-H Multiple InChIKey=XYLJNLCSTIOKRM-UHFFFAOYSA-N;InChIKey=MXOAEAUPQDYUQM-UHFFFAOYSA-N;NA 167.0264 280 4;4;4 167.0265_121.2 0 17246198.6 22471653.3 17140935.3 0 9185879.6 0 9110315.3 4140452.4 11977156.7 6959162.4 13184234.1 10555766.7 0 8507496.4 8458680.2 0 0 4458022.6 0 0 0 0 8078811.4 9952516.8 17764645.5 12701258.4 0 0 0 5791813.2 10935168.6 5500278.7 6133080 8477276.5 7799403 7635794.9 5591425 6212321.8 2626498.3 9605489.5 3307826.3 0 11494971.2 3520870.8 7946835.6 0 12533671.1 11915131.8 9935681.9 15593372.6 8883443.5 17550690.7 16915081.1 7434099.1 0 9855092.9 9178453.7 5097867.7 0 0 4495526.3 4454347.9 9878108.9 0 0 9542376.6 5454482.5 9994423.2 6209655.4 5154162.4 0 0 10684689.7 17489696.4 21611004.7 6227282.5 9005755.8 6328849.7 6126239.7 9428664.7 0 6131831.3 7098692.8 0 9554266.5 9837078.3 7483583.6 5200397.8 0 7053471 4464025 0 0 6689268.7 8019150.1 8403531.2 15512688.9 18371039.5 20020872.6 25203947.4 13498284.8 16091227.9 8527523.6 8051538.6 6886333 6397498.5 0 0 0 7239383.5 7452947.7 0 5526692.3 6604306.4 8579059.8 10363119.9 9432518.3 0 8906516.8 0 7044524.4 0 7543865.2 12089766.8 7480833.5 6428309.2 9551011.8 0 10746090.4 6363666.8 5464968.5 8446116.6 3803842 7856735.2 5156585.6 5468995.8 11218802.4 6588201.2 8467122.9 12733146.1 7294825.2 0 11882970.4 2792475.5 7629709.1 19178839.8 17093331.9 16957701.7 8830416.9 20648334.5 9362347.4 10002821.2 8916864.3 12427971 7213482.5 0 0 9452179.3 8590776.6 15526983.6 5433489.2 11268895.9 8977762.5 2789977.3 8303383.6 12532841.6 10874429.2 0 0 0 3200298 9216516.6 0 0 10447915.7 8708345.6 11721277.5 9948194.6 6801600.5 2136436 14298748.9 5131841.2 12086016 7106890.3 9052746.4 5855505.9 6993479.4 9075835.4 0 0 7848576.5 9294655.1 6995553.3 0 5101995.9 18689299.8 16180183.1 0 20508205.5 12126822.3 14505618.7 7551030.4 0 7699004.9 6577478.9 0 0 11814403.6 6498890.2 4411381 11941802.3 0 9966977.3 9637856.6 5399801.5 9383858.7 4403940.8 9691471.6 9738493.9 3321183.2 6026653.5 23619942.2 18971211.1 10193062.8 7992390.2 10105115.2 0 11941278 4818748.2 7744342.8 8523319.9 6213978.1 6690836.4 10163446.4 8366193.4 0 8872491.2 8073900.4 3432412.8 6151137.8 6508748.7 8580246.7 13751344.1 16446987.9 16531434.4 6226646.5 167.0265_121.2 C07886;C07928;C16200 Brimonidine;Chlorphenesin;Phenylboronic acid;Benzeneboronic acid M+ACN+2H;M+H-2H2O;M+2Na-H Multiple InChIKey=XYLJNLCSTIOKRM-UHFFFAOYSA-N;InChIKey=MXOAEAUPQDYUQM-UHFFFAOYSA-N;NA 167.0265 121.2 4;4;4 167.0339_16.6 0 285294182 702108863.1 690843048.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 784591089.1 755008366.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 724615673 721406252.5 353097025.8 304166630 744593787.8 795309694.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 792031331.3 758836526.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 760719058 752860176 333773890.3 331793157 853431785.5 862127236.1 18607123.2 17447848 17387220.9 16851670 0 0 0 17287268.4 16921913 0 0 17258077.1 0 0 16931992.7 0 0 0 16862114.9 0 848800746.3 18019609.9 17108849.2 17251256.7 17040357.5 0 16870534.5 17143314.7 16748247.8 16890495.2 16840664.4 16979222.9 16907972.8 16921791.7 16919267.4 0 16965184.1 16916066.1 16719797.4 0 16620862.4 16776747.4 16733171.2 934362808 919323709.3 461813605.7 373686210.5 948069607.6 766749046.5 11844636.8 11386555.2 11438784.8 11930647.5 0 0 10989981 10985671.4 11007196.9 10579072.5 10612947.1 10782511.7 0 10785369.4 10724858.8 10909025.9 0 0 0 0 10708525.3 938251775.6 797827674.1 11929516.3 11231056.2 11010402.6 11016297.6 10547479 10961065.3 10776437.6 0 10409932.1 10847470.7 10866429.4 10775112.5 0 10514087.9 0 0 10741291.4 10450098.1 0 0 0 870525684.5 665670902.7 376526476.5 363251307 834570892.7 798470678.2 1333132.4 0 660594 584661.6 0 0 0 386854.5 167668.3 171734.2 0 384902.8 397817.3 55760.1 181191.9 0 216045.6 276755.9 0 0 783762106.9 768709007.9 1323307 804596.8 172502.1 0 543131.9 318171.2 134027.8 260691.4 117145.5 0 369664.1 0 0 316856.9 0 0 0 302070.1 0 809459676.7 795808558.7 355103666.7 4661134 167.0339_16.6 C01606;C03590;C06337;C14096;C14100 Phthalate;o-Phthalic acid;12-Benzenedicarboxylic acid;4-Hydroxyphenylglyoxylate;4-Hydroxybenzoylformate;4-Hydroxyphenylglyoxylic acid;2-(4-Hydroxyphenyl)-2-oxoacetate;Terephthalate;Terephthalic acid;14-Benzenedicarboxylic acid;3-Formylsalicylic acid;2-Hydroxyisophthalaldehydic acid;4-Formylsalicylic acid;4-Formyl-2-hydroxybenzoic acid M+H;M+H;M+H;M+H;M+H Multiple InChIKey=XNGIFLGASWRNHJ-UHFFFAOYSA-N;NA;InChIKey=KKEYFWRCBNTPAC-UHFFFAOYSA-N;NA;NA 167.0339 16.6 3;3;3;3;3 167.0339_211.9 0 824758.4 2465196 2407167.6 0 829289.8 0 1160744.1 554044.6 0 0 899309.5 1243886.8 0 0 0 0 0 0 0 0 0 0 885906.8 0 1367123.2 4215324.6 0 0 0 0 1472736.8 2214459.6 0 1443732.8 1172947.6 1439027.2 0 0 0 652234.4 935470.8 0 773577.1 1018291.9 0 0 0 3199092 3857455.4 2586730.8 2454434.5 2959998.4 3170539.1 1531657.2 876080.5 813629.8 1745696.3 960554.8 0 0 1360234.9 0 1121193 0 0 731207.1 519105.8 916469.3 1725942.9 0 0 0 807971.5 2080912.1 5775870.1 2494730.7 1249222 1485063.2 1216742.4 1158877.3 0 0 0 0 855746.3 0 0 1118864.5 0 0 0 0 0 0 0 0 1805939.4 2725260.8 2656719.1 2107048.8 3413502.7 4193861.6 2916255.7 1070784.6 1987929.7 563589.8 0 0 0 515548.4 579411 0 0 727577.5 1819996.1 0 1348865.9 0 0 0 887047.1 0 2377436.3 2736689.6 1806954.5 1424107.3 533893.1 0 1311548.7 2022857.6 1124805.5 1357702.8 1093875.2 1759292.8 179761.3 924514.5 790297.9 0 0 1266177.2 2030234.1 0 1167428.5 0 636523.7 3761927.4 3639112.4 3643299.1 1735245.2 4213624.7 4643426.5 1854840.6 1622521.2 1783907.3 1115752.5 0 0 815618.9 1843983.9 2188069.1 1133056.8 624669 260910.2 0 1456402.2 1140150.1 604403.7 0 0 0 0 1296209.3 2771069.7 2163891.8 2429268.2 1669221.4 1346064.6 2182780.4 839998.2 2137116 1290412.9 0 1891008.7 416306.2 769649.6 187002.4 0 1042665.4 0 0 0 1336426.8 0 0 0 3752553.9 2698783.1 3068711.7 1895193.7 4277506.6 3308810.2 2515929.9 0 1400141.4 1137693 0 0 0 0 925439.2 952440.3 0 1443932.5 2255846.8 923671 812661.4 0 446726.3 1549635.3 0 0 3461231.6 4837490.1 944508.5 1758633.2 2345898.9 0 368660.7 0 1389646.1 968744 1104962.6 0 2339341.7 0 0 857087.5 0 0 0 1489260.1 0 1168004 1907328.8 2549964.4 1505308.4 167.0339_211.9 C01606;C03590;C06337;C14096;C14100 Phthalate;o-Phthalic acid;12-Benzenedicarboxylic acid;4-Hydroxyphenylglyoxylate;4-Hydroxybenzoylformate;4-Hydroxyphenylglyoxylic acid;2-(4-Hydroxyphenyl)-2-oxoacetate;Terephthalate;Terephthalic acid;14-Benzenedicarboxylic acid;3-Formylsalicylic acid;2-Hydroxyisophthalaldehydic acid;4-Formylsalicylic acid;4-Formyl-2-hydroxybenzoic acid M+H;M+H;M+H;M+H;M+H Multiple InChIKey=XNGIFLGASWRNHJ-UHFFFAOYSA-N;NA;InChIKey=KKEYFWRCBNTPAC-UHFFFAOYSA-N;NA;NA 167.0339 211.9 3;3;3;3;3 167.0485_61.8 0 0 0 1443061.4 0 1234713 0 975914.5 2675276.1 2758242.9 834941.1 894675.6 1843959.8 0 755662 0 0 0 0 0 0 0 0 1161083.5 0 0 0 0 0 0 0 484744 700808.3 0 1060674.1 844898.1 402869.3 0 0 4384098 513043.4 0 0 1434103 2509756.1 1426213.5 0 1626067.3 425686.4 0 2707180.3 2828771.1 360814.6 1924628.6 762623 0 1518463.4 2128114.7 0 0 0 231221.5 1345413.3 0 0 0 2029118.6 0 0 1793480.6 0 0 0 1195416 0 2694851.1 1554623 171149.6 703641.5 1290754 1009365.1 0 1221729.6 2268497 0 1344610.8 0 1802601.6 1310982.4 0 0 0 0 0 0 983035.2 0 953006.9 520149.3 2177399.7 0 1398539.6 1137673 1042869.6 1757058.1 2051079.6 885972.2 0 0 0 696072.4 1092285 0 0 0 1591485.8 0 0 0 0 0 645722.3 0 1131413.4 946226.2 1302078.1 0 1309266.4 0 1248633 1444638.4 0 1231534.9 1025771 2910225.2 0 943120.7 0 0 0 798350.9 6448668.4 0 846930.8 0 1405296.2 2659251 2036303.3 1452061.8 0 3541781.1 1064215.6 0 520547.3 0 0 0 0 445309 497739.7 1352760.6 0 0 0 0 520335 1152720.6 2012090.4 0 0 0 1043729.2 1049898.3 2776614.2 0 0 938501 1537643.7 1816083.6 1457615.6 0 633841.8 0 2878148.9 2546619.7 871284.7 2010425.6 0 1247798 0 0 856324.8 1337928.7 0 0 0 0 0 0 1328082.9 558716.9 479946.1 1152160 0 1122073.7 1501560.3 0 0 2797799.8 0 1069035.9 2011444.7 6290684.5 1136464.8 1315198.5 0 1987332.4 0 1117543.3 0 0 0 2631595.6 0 893416.9 1886662.5 0 0 953877.1 0 1396537.8 2050089.4 1133858.6 1158178.6 0 1274122.9 0 1629977.5 0 0 0 1922174.3 0 0 548679.6 0 0 167.0485_61.8 C07732;C13720;C14409;C15123;C15410;C15433;C19545 Dibenzo-p-dioxin;alpha-EMTBL;alpha-Ethyl-alpha-methyl-thiobutyrolactone;2-Hydroxydibenzofuran;Dibenzofuran-2-ol;11-Dichloro-22-diphenylethane;1-(o-Chlorophenyl)-1-(p-chlorophenyl)ethane;1-Chloro-2-1-(4-chlorophenyl)ethylbenzene;1-(6-Oxo-6H-dibenzobdpyran-3-yl)-1H-pyrrole-25-dione;Vat Yellow 4;CI Vat Yellow 4;Dibenzobdefchrysene-714-dione M+H-H2O;M+Na;M+H-H2O;M+2ACN+2H;M+2ACN+2H;M+ACN+2H;M+2H Multiple NA;NA;NA;NA;NA;NA;NA 167.0485 61.8 4;4;4;4;4;4;4 167.0485_98.8 0 7184483.1 0 4701105.5 0 1419263.5 0 1039327.7 641285.6 1404376.6 1610109.3 1259521.3 1232596.9 0 1601420.1 0 0 0 0 0 0 0 0 1612838.4 637300.4 0 0 0 0 0 1547044.7 1061728 1233196.8 1587027.3 2208435.2 1012432.7 1245076.9 0 0 0 1216859.3 0 0 1629788 1777881.9 2131839.8 0 1690119.1 2710018.1 0 5532089.1 4972685.1 4441359.2 4065990.4 1348167.5 0 1162715.9 1222160.9 1300181.7 0 0 1004417.9 1420011.7 1213421 0 0 1016214.1 0 0 1473171.9 0 0 0 1535644.1 0 6636484.2 1725848.3 2158309.8 1602152.6 1385013.2 1363713.4 0 0 1722299.6 0 1456124.6 0 0 1149567.9 0 0 0 0 0 0 1683285.5 0 4197166.3 4462875.9 8340431.5 0 6665412 7391417.2 2172176.9 1708010.1 1577898.9 1130540.8 0 0 0 1345969.1 1513862.5 0 0 1535806.4 0 0 788070 0 0 0 1195926.6 0 2821471.6 0 1593759.2 0 927935.2 0 1542831.6 890337.7 0 855859.9 916731.1 751869.8 771575.1 962218.1 0 0 1198658.8 1003743.5 923776.7 0 839987.7 0 1776313 4527946 4384941.5 5233967.1 0 1386982.5 540535 0 1069623.9 1619998.1 1072337.5 0 0 1297959 1946011.1 999811 0 1247313.9 615913.8 0 1982465.2 1210239.2 0 0 0 0 0 1321206.7 7556098 0 0 1990303.7 1968747 2118356.5 2002258.8 2285799.9 1723539.4 0 1193220.9 0 0 3180047 0 2730562.5 0 0 0 573196.5 0 0 0 0 0 0 5008202.7 3186734.2 3187036.5 605014.3 0 1371229.5 1107194.2 0 0 0 0 1450654.1 1369716.6 0 1037503.4 1158260.1 1119844.8 1515398.1 0 432649.6 1142859 0 0 8524359.2 0 2716203.7 1513453.9 2641808.6 0 2057471.7 0 1029331.9 843471.3 867091.9 1110120.7 3295607.9 0 0 2153913.2 0 0 0 1317267.2 0 0 3057394.1 0 1027455.2 167.0485_98.8 C07732;C13720;C14409;C15123;C15410;C15433;C19545 Dibenzo-p-dioxin;alpha-EMTBL;alpha-Ethyl-alpha-methyl-thiobutyrolactone;2-Hydroxydibenzofuran;Dibenzofuran-2-ol;11-Dichloro-22-diphenylethane;1-(o-Chlorophenyl)-1-(p-chlorophenyl)ethane;1-Chloro-2-1-(4-chlorophenyl)ethylbenzene;1-(6-Oxo-6H-dibenzobdpyran-3-yl)-1H-pyrrole-25-dione;Vat Yellow 4;CI Vat Yellow 4;Dibenzobdefchrysene-714-dione M+H-H2O;M+Na;M+H-H2O;M+2ACN+2H;M+2ACN+2H;M+ACN+2H;M+2H Multiple NA;NA;NA;NA;NA;NA;NA 167.0485 98.8 4;4;4;4;4;4;4 167.0523_295.6 1982897.3 2987755.5 2494090.5 1586429.9 700266.2 2658869.6 1123395.3 1765367.1 2985221.5 2311061.2 2218463.8 1026943.3 2471540.9 1874405.1 2208870.1 843716.3 0 1798324.5 2162287.7 2139355.7 2277846.1 1502780.7 1264167.2 1365357.8 2020975.1 2412541.8 1971409.1 1835538 1874022.4 2015345.1 1941026.6 1165570.8 2169102.2 2128268.3 2050939 2181318 1789144.2 1835677.4 1883879.4 1687887.8 653136.4 2195503 0 2624567.5 2710404.2 2794548.7 2289264.4 2642118.9 1946134.1 2776857.4 2388587 2701551.9 2806781 2407481.2 2497067.4 2353744.9 2407664.3 2652090.4 2219730.2 0 2191679.8 2171605.7 2235529.2 2414795.5 0 2069424.3 2527200.8 1330066.2 1657558.7 1343804.4 1710451.5 0 1658931.5 2368843.8 2183539.8 2510448.3 2274323 2481854.5 2299888 2060713.5 2106986.6 0 2240167.6 1690415.3 499939.7 2272361.9 2429477.1 2396055.4 1947509.8 398565.7 1494207.6 1428644.7 859318.9 0 1343390.9 2185430.6 2254923.4 1013785.4 1713104 2133154.8 1553480.8 2150681.4 1892708.4 1097630.6 1721750.5 1734383.9 1184923.4 2805662.6 1329941.8 1224860.6 1968496.6 1742778 1887783.6 2153409.5 1571886.7 2928820.4 2262201.7 1485010.2 1776618.6 2389799.9 0 1093782 2381762.3 871735.7 1197420.8 1943164.2 1956057.2 2856187.1 1065934 2333925.3 2221188.7 1800317.6 1173381.8 2707482.7 1055374.8 1701276 1861759.9 2654021 2492462.5 2554428.4 1863894.3 1288889.6 0 2263828.9 1393909.8 1882401.9 2801546.1 2765768.5 2775368.8 1506335.7 2352184.4 2513519.5 2050953.4 1891133.2 2154163.8 2605086.4 0 2822151.3 2668803.8 3010791.1 3188341.3 1904360.7 2295686.4 1710424 1635957.2 1032377.8 2935107.2 1517379.9 1324193 1812457.8 1728504.1 1849258.9 2551302.8 2737260.6 1700505.5 2423626.7 1146452.3 2227459.7 2104874.5 1782604.8 1017709.5 1723318.2 1477494.1 1728451.6 1554603.4 1069890.3 2509162.8 2258419.9 2805522 1708058.9 1756689.3 1108049.4 1136013 1024237.7 1821434.8 1131627.6 2024428 2653003.4 1752207.4 2309692 1640354 1345442.5 2372445.5 969191.5 1011502.8 1699366.2 2286444.2 2542612.9 1883684 1718299.2 1047780.4 1145531.7 2904355.1 1488442.7 1749368.2 1217526.8 1317494.6 1825963.9 1404772.2 1272455.2 2452925.6 2269165.1 1404701.3 2860828.1 1761090.4 1650602.9 1749806.4 2394509.2 1574165.6 1082418.8 1994650.3 1869604.1 1995426.7 2330248.1 2385675.3 2865604.2 0 2534459.5 2942405.9 2461282.9 1304892.2 2877363.1 1633619.9 1922504.6 2219672.1 1879466.3 2671223.6 167.0523_295.6 C00495;C06162;C06555;C14595 Sulochrin;Sanguinarine;Biuret;Methylnitrosourea;N-Methyl-N-nitrosourea;NMH M+2H;M+2H;M+ACN+Na;M+ACN+Na Multiple NA;InChIKey=INVGWHRKADIJHF-UHFFFAOYSA-N;NA;NA 167.0523 295.6 4;4;4;4 167.0524_117.6 6794168 24238141.9 23477676.2 19445461.9 9104875.6 11354007.4 11823067.6 9136067.4 13061319.8 10246945.2 9753055.7 10582162 11579367.6 7859553.5 8928163.4 7026075.7 0 8584336.2 10385325.3 11077887.5 6770184.9 8726466.1 7997278.7 8094347.7 9210212.1 19619501.9 19349869.3 7847001.3 8745176.3 6407001.1 9194022 8474609.6 7924922.7 10682246 11819761 7797460.6 10133623 9528611.2 12148495.2 6204379 6508594.3 6273230.1 0 9469989 8071376.3 10269822.6 9832725.2 9682316.2 15179418.3 12339343.6 20481254.9 18751495.6 26026318.8 20764551.7 9385828 7334188.3 7015600.6 10453201.7 7668978.3 0 8393276.6 9094654.7 9786021.9 9963930 0 9587204 8869613.8 10987173.1 8085193.1 8566042.7 5926388.9 0 7633582.5 10231975 17009781.8 20498675.9 8248347.6 9703924.3 7279661.7 7744611.9 8968120.1 0 9727612.2 10652810.1 8012082.2 7740421.6 8596309.7 9070427.2 8300486.8 8089480.3 9513044.6 9142772.1 9292504.8 0 10623212.3 10081336 8339746.6 15413056.6 13124426 23496301.1 18016416.1 16497508.5 16481924.3 9255040.7 10312258.2 9480450.1 9332953.6 9219897.7 8746476.5 9694591.9 11242216.4 7054837.5 9437954.6 11803071.1 10006316.7 9247999.7 12285368.6 10258623.1 10701214 10703238.3 0 8937400.4 8578378.3 17582493.9 9595915.8 8297833.3 8662666.4 8857701.3 8266650.7 8530553.3 8249153.9 9404264.4 9215180.6 9045244.1 8438903.7 9101964.9 8517165.7 8130508.9 9594790.1 11775150.1 9032818.4 12890957 0 9223439.7 11378652.8 12958561.9 19832217.3 19517950.9 33483950.1 18530578.9 17795947 10297399.7 9331419.7 9604186.2 9040117.6 7724783.8 0 8738116.6 10013750.2 8383258.6 11625376.2 10290725.9 8864046.1 10405655.5 9771091.9 9783787.2 8305221.8 6395420.6 9959515.9 8144054.2 10499144.9 10710438.8 8734493.2 27426551 12074955.7 8682078.5 11549295.9 9534361.7 10223965 9770225.1 12864962.9 12312561.6 10150802.4 9118511.1 10620418.9 11113417.3 9044778.7 13271834.7 7828375.5 6330041.1 8682807.5 11102727.4 9751141.2 8555361.1 7544277.2 9938731.7 17690657.2 10591261.5 27863315.1 26236755.9 18305709.8 18464005.3 10871838.6 9354860.3 11215269 10542754.4 8238874.9 5707764 6648735 7942087.7 9490069.7 6474503.4 8906371.1 10734025.8 10686952.1 10138051.8 10443114.6 10239014.4 11887639.8 13019538.6 10475880.1 10773012.2 23239322.2 23343575.3 9700909.9 11073886.6 8356744.9 10454526.7 9096359.9 8092994.4 9583883.7 7378933.2 8542563.3 7510509.4 8575418.5 7453473.7 0 9696301.9 8392612.6 7762887.8 6546915.7 9127161.3 8685319.6 13829555.7 13518128.3 14716638.8 8213280.2 167.0524_117.6 C00495;C06162;C06555;C14595 Sulochrin;Sanguinarine;Biuret;Methylnitrosourea;N-Methyl-N-nitrosourea;NMH M+2H;M+2H;M+ACN+Na;M+ACN+Na Multiple NA;InChIKey=INVGWHRKADIJHF-UHFFFAOYSA-N;NA;NA 167.0524 117.6 4;4;4;4 167.0564_38.5 5850022.7 5493595.4 0 4062963.7 0 0 0 7216293.4 0 21534196.5 5264068.4 0 13621941.2 0 10713481.7 0 0 0 10585791.7 2639283.6 12865056.3 2706137.9 0 339412.6 3185722.2 6201709 4226172.2 8347183.6 0 6874002.6 0 3250686.2 2867596.8 9936313.9 2376086.1 2398675.6 1120910.5 3683898.8 0 13211989 3762702.4 1985620.9 7003903.4 2890935.1 14423924 2857185.1 0 0 6362117.2 8479226.8 5999187.5 9404412.6 4669526.3 5330582.7 4578383.7 3496623.6 0 0 5843399.6 0 11803464.7 0 0 4029376.7 10719528.7 0 10853275.5 0 6865215.2 5530490.5 0 0 0 0 0 4964122.3 8654535.9 523269.1 7245566 0 0 0 4016427.9 0 0 11811835.7 2242260.9 4489560.8 7375812.3 0 0 0 0 0 0 4616501.1 0 11705819.7 5086070.1 8510713.2 6817024.7 4220527.1 3438434.3 3085170.1 3695054.1 7679437.6 0 8813790.7 0 0 121270.2 1150134.9 0 0 6935411.9 17567767.2 3361380.2 12566986.3 10047577.7 0 0 13825153.5 6023901.5 4043169.3 7566164.7 1917082.3 0 3784143.6 5805168.9 4712174.1 5796374.4 2801579.2 3853988.3 2380334.1 5766254.6 13477811.7 6874153.3 0 0 0 2417175.4 19701339.2 0 2254802.7 0 1094057.8 3848898.2 11023913.1 7719460.6 7336069 5089355.2 9664552.1 0 2902987.4 2924217.6 0 0 3249019.1 4112892.5 4738927.8 0 8002716 8074008.4 2148449.2 3380061.3 2946343.8 11080490.4 7129752.8 0 0 1610037.2 0 0 5049196 0 10344988.5 8420248.8 4573014.2 2346147.8 13145540.6 0 0 8357799.2 12243630.7 17262130.7 0 4058281.4 0 1622683.8 0 3349289.4 0 288948 18380527.6 0 9855499.1 3796008.4 3909532.1 7412771.3 7189734.9 3927008.7 11546550.2 10836361.1 7481988.6 3733676.6 10864061.5 0 0 0 3156805.5 5221418.6 5537243.2 0 3050035.8 3953995.3 7594043.5 5132545.9 0 7072366.2 3407368.4 0 1760932.9 3741275 0 7683920.7 3417837.7 8617115.9 0 7193661.8 22911339.9 2459762.4 22393807.8 6729545.4 8536840.5 0 8276052.1 0 2162240.5 3349009.7 0 3559913.6 2826439.2 0 6873581.8 4454856.6 4437654.5 5377423.9 167.0564_38.5 C00502;C00545;C00878;C01685;C05411;C05412;C16353;C16357;C16358 D-Xylonate;L-Arabinonate;D-Arabinonate;D-Arabinonic acid;D-Ribonate;D-Ribonic acid;L-Xylonate;L-Xylonic acid;L-Lyxonate;L-Lyxonic acid;7-Methylxanthine;3-Methylxanthine;1-Methylxanthine M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;InChIKey=QXKAIJAYHKCRRA-JJYYJPOSSA-N;InChIKey=QXKAIJAYHKCRRA-BXXZVTAOSA-N;InChIKey=QXKAIJAYHKCRRA-WCPAMKQWNA-N;NA;InChIKey=PFWLFWPASULGAN-UHFFFAOYSA-N;InChIKey=GMSNIKWWOQHZGF-UHFFFAOYSA-N;NA 167.0564 38.5 3;3;3;3;3;3;3;3;3 167.0571_87.2 2516760.3 2130876 0 5644483.5 0 0 2332360.7 2890025.8 0 2850018.7 10559762.1 0 2818279.3 0 3866639.5 0 0 0 4230935.9 0 3297795.9 0 0 5225697.8 5542405 0 5287558.8 3910381.4 4030033.9 12220957.1 0 5205448.2 4888800.9 5551645.6 5903810.2 5375006.6 5370224.2 5334172.7 0 3648075.3 3323198.9 4939846.7 6111297.2 5135259.9 5533817.2 7439435.2 0 6158099.4 4501397.4 5423748.2 8786307.2 11736639 6302530.8 10803724.8 3475749.3 2824258.2 0 2045884 3770578.3 0 4656737.8 6760660.7 0 4365996.9 4644840.2 0 5411673.7 0 7358561.4 6484238.3 4670712.4 0 5120750.1 5963870.2 4396668.8 0 3835910.7 6937652.3 6539500.9 0 6769553.5 0 8275126.4 0 2901697.5 5132431.5 3646645.7 3868447.5 4484775.2 0 0 3791734 0 0 0 4876900.9 0 6704152.9 0 4894696.5 3649688.3 0 4345186.1 4153601.8 5586567.2 3416539.2 0 5455647.9 3710231.3 4096502.9 5709774.4 7567008.8 6422968.7 0 8908733.9 4729507.9 4993833.4 4748098.9 4619766.7 0 0 5652068.4 4378142.7 6130318.1 4646508.9 3151767.7 0 4266641.4 4648914.6 6102018.8 2988898.2 5359997 5860241.2 5701721.2 3646104.2 4855883.9 2420742.9 0 0 3903587.6 4237670.9 6932592.2 0 3086051.7 0 9593134.2 9927183.6 10915886.6 11191500.3 0 3201256.9 1851879.7 0 3448601.8 1966602.7 3514030 0 0 4186508.7 9842455 0 0 5382670.4 5820413 6204642.8 5045997.4 5020655.4 4009050.3 4317928.2 3291454.1 2086859.2 0 6226009.7 10729981.9 0 5484833.2 6238195.5 5611384.4 7253168 10023426.2 4930744.1 0 4923633 6119910.5 3290157.6 0 6091721.9 0 8257880.8 3990924.2 4280732.8 0 3091395 5515801.2 4822758.2 5458054.2 0 0 0 9267091.6 5769584.3 6402199.5 6000296.1 2783181.9 6702284.3 3570110.2 2053457 4475509.3 5560009.8 5740460.1 621404.7 6068717.4 0 6803573.3 8378671.8 7886628.2 6525131.3 4374730.9 4582599.7 5937521.9 0 0 8939920.6 7738390.4 2303468.3 4978474.5 7947397.4 1292501.9 7209511.3 5698238.8 5399749.1 1461346.7 5458542.7 5059290.8 0 5522942.4 0 5493193 4676340.2 0 0 5718327.7 0 4467570.7 2415802.2 6429514.2 3744353.8 167.0571_87.2 C16353;C16357;C16358 7-Methylxanthine;3-Methylxanthine;1-Methylxanthine M+H;M+H;M+H Multiple InChIKey=PFWLFWPASULGAN-UHFFFAOYSA-N;InChIKey=GMSNIKWWOQHZGF-UHFFFAOYSA-N;NA 167.0571 87.2 3;3;3 167.0681_99.2 834208.7 2447174 0 3036596.3 1073008.6 719912 0 1135955.6 1047305.3 852621.8 677491.2 1208743.6 871533.4 575517.8 965759.2 0 370304.7 1163839.5 903860.7 554905.6 890294 1419609.7 0 853058.7 623614 6813810.8 5276520.7 0 1221540.5 531981.6 1005646.1 739118.4 919801.3 1122670.8 1245666.7 0 1030619 1206598.2 799627.1 0 984484.1 982669.8 939293.1 829290.4 917987.2 1032604.4 928954.2 1063882.7 0 0 4113124 5698814.3 4401988.5 0 0 725113.8 737646.6 959530.4 480943.6 0 1109368.6 797017.4 931508.6 898901.2 1099732.7 752731.5 818667 579184 882425.3 922224.4 672161.1 719781.9 814958.3 0 5621815 4744606.8 882687.3 712765.8 0 1003532.1 848889.2 1031719.8 1235047.4 1070956 850142.2 784323.3 776352.3 807592.1 774277.3 660218.2 831658.3 0 452949.7 623650.1 962235.3 0 1069081.6 0 2606369.3 3322490.4 4139585 5138608.2 3443572 991528 857953.1 851698.1 514653.8 1066958 863430.8 0 1375046.2 958248.6 984319.8 0 893248.6 0 0 845926.2 752480.3 738500.1 802705.8 835726.5 801255.8 3981985.1 754686.4 1118538.5 1042007.7 1103352.3 759792.5 791700.1 447580.2 0 746176.4 1037294.1 714726.5 558492.1 0 2387785.2 271552 0 657394.1 747644 0 0 1047143.1 848322.9 4182058.3 0 5499081 0 0 0 0 1616199 871825.9 0 428584.5 0 0 0 0 0 0 0 589664.3 0 0 145591 1076883.9 1234009.3 0 0 3354026.7 0 0 0 1306307.4 1249083.6 1487352.5 783161 0 1173652.4 0 1808023.9 1179761.1 0 812781 742909.5 1394035.9 707964.7 1048386.9 1334409.3 760986.1 1122757.5 1382719.7 1764917.9 0 0 3504227.2 6273327.4 0 0 1185508 504647.6 1053100.2 831964.1 0 1131031.2 2833923 899234.9 0 1026561.2 661421 967905.1 1025950.6 783140.8 823906.3 1104696.7 750833.3 924361.6 1054970.4 926490.5 5991350.1 0 3826072.5 1291316.8 838032.6 1140113.3 586169.6 819159 837322.3 0 0 0 0 0 978496.1 968235.8 916092.5 712691 0 787752.3 916982 0 0 3459378.9 822285.9 167.0681_99.2 C04521;C04580;C08341;C11474;C19150 27-Anhydro-alpha-N-acetylneuraminic acid;2-Deoxy-23-dehydro-N-acetylneuraminic acid;Sarmentosin epoxide;Nereistoxin;NTX;Diethyldithiocarbamic acid M+ACN+2H;M+ACN+2H;M+ACN+2H;M+NH4;M+NH4 Multiple NA;NA;NA;NA;NA 167.0681 99.2 4;4;4;4;4 167.0702_220.2 654165.3 907184.2 0 0 670398.4 1466678.2 0 301048.5 520027.3 874486.6 680399.4 1048285.9 1042312.6 577085.5 122558.5 410904.3 790320.7 600272.9 1112226.4 639279.4 857377 412318.4 554621.1 520325.4 839759.8 0 0 1617617.1 0 1338567.1 1009909.6 1064569.5 898487.6 985159.7 1064348.5 674055.6 927344 809548.8 0 723357 1315935.4 1180421.7 527558.1 1113136 591709.6 786839.2 1027336.9 925416.1 0 0 864200.9 0 0 0 0 659622.7 666906.8 933897.6 300421.8 0 1343103.5 647935.9 1141704 522208.6 1378574.5 1048679.8 181112.7 850488.7 954507.9 0 718455.5 498291.3 915330.3 0 0 0 1083307.2 0 408719.2 1336068.3 884408.5 953086.9 881377.8 610144.7 1245334.2 1293097.9 324437.8 587922.8 1017170.5 697735.7 817214.8 889504.7 805883 1157911.3 950419.3 1056633.2 615841.9 0 0 0 409910.6 0 768719.9 471947.5 654359.5 508088.5 0 720368.6 980589.2 547162.2 1268934.8 868786.9 0 596216.2 744051.2 535436 0 0 446199.3 1033544.8 777530.9 747898.2 1501054.3 0 0 468242.3 1023247.4 788013.2 605033.1 1003079.1 703964.1 0 532782.5 751855.8 1186512.4 772540.1 0 429649.7 904598.5 0 1280826.3 587814.4 672542 1574620.3 739451.7 1111486.6 0 0 0 1233959.1 0 1020565.5 0 0 719271.4 0 1339868.1 0 0 0 405259.9 0 0 483420.6 804833.7 0 264645 777849 510425.8 898379.6 509440.3 0 910540.4 0 0 0 1129153.9 0 981614 684525.2 471680.2 1020028.7 0 591793.3 668078.4 1602343.8 344858.1 1001340.9 0 1154505.8 737288.4 641380.8 1085736.5 0 0 889307.1 0 595711.9 0 0 482246.4 0 603591.2 0 0 0 538934 0 501987.7 734239.6 804731.9 1434233.5 1076849.7 511094.8 1038043.8 1089578 1088944.4 1184333.3 808598.8 1016364.1 741194.6 1212531.6 906362.3 0 819641.9 528028.8 1531525.4 493212.1 0 666225.3 1162594.3 769522.6 770887.6 0 889201.1 0 804834.3 0 619863.7 1510083.5 850604.8 746547.3 874548.6 0 0 69808.3 1016543.2 167.0702_220.2 C00588 Choline phosphate;Phosphorylcholine;Phosphocholine;O-Phosphocholine M+H-H2O Unique InChIKey=YHHSONZFOIEMCP-UHFFFAOYSA-O 167.0702 220.2 1 167.0833_46.2 11002228.7 12260617.3 17805790.3 9686049.7 16678919.5 11973341.3 11434566.2 11270180.8 16178603.1 10613742.1 10553824.8 10191175.8 10398747.1 12971020.7 10801619 9284424.9 11155301.9 21239956.4 10488658.8 11964242.4 11101533.5 14025040.9 9584874.6 9014177 10933045.5 21796537.4 11252737.9 8422539.1 14733567.7 11867038.6 12972453.1 12109628.8 12836398.8 8568378.7 18519879 11248005.9 11059086.9 11023452.2 12076550.5 11959610.2 11917701.8 11048296.6 12315055.9 11122635.4 9814370.9 12418696.1 11285213.7 10211367.6 14018663.6 9227488.7 13946940 13890215.2 14397466.8 23067099.3 11382980.4 11330924.2 10128540.9 11126404.8 10875517.9 13143666.5 14121120.9 16083637.1 10566823.4 10757948.7 14542617.2 15829731.1 12434285.4 10959565.1 11311262 14639099.8 15166142.9 12385433.3 10697250.7 10456597.6 20583500.7 17522621.3 10504191.7 12311261.7 10684774.8 10320098.8 9191648.2 10543827.5 14341133.1 8866407.7 10667657.7 12295202.8 10397450 9747871.4 13809592.2 10627231.5 11845923.3 9075668.7 10401992.4 7896110.9 9705312.2 10092897.5 12451277.9 12510133.5 9265651.3 13089223.3 13415263.2 10079720.6 10503206.7 15821815.3 9784794.5 8199161.1 12815984.3 10522992.2 10755578.3 14311281.3 14294034.1 9454812.3 16569407.2 12723346 10767968.6 9273334.6 16903185.1 12416207.7 8774938.5 10199300.9 12422538 16742953.1 10492221.6 12921450.6 12167628.2 10246034.7 22518069.1 10419326.9 8146385.7 11190669.3 10834206.9 11857688.5 15361795 12025007.9 10346028.1 9610380.3 11030492.7 0 10339810 9254988.9 13061961.9 10864670.9 12635733.1 9809246.5 13972361.8 12949201.3 13530338.4 14898338 17706170.7 12562248.4 19442326.1 5928937.7 10482401.1 8817658 12007048.1 11060667.1 12592160.2 11628726 10474474 11324505.1 12492390.6 12567273.2 8805802 12569473 12941156.7 15565687.6 11002205.2 11037785.6 13545031.6 10343170.3 11554593.7 9716413.2 11592969.5 21027252.5 7178856.7 12496403.5 11159606.6 11692837.7 10895801.9 13848214.1 14390189 12474369.4 10575978.6 12558946.5 13095791.5 13381555.8 12690454.9 10607043.8 9584996.3 12310385.2 10753529.8 12298329.7 12413748.2 14842534.7 12418147.8 11198526.1 20443060.8 19885640.7 13037911.2 14432185.9 9622171.6 8667926.2 12203529.1 11939782 11249683.9 12860693.1 16322893.2 14711732.1 12935583.7 10652424.7 10495866.9 10743237 13355733.3 15333380.3 17831954.1 10884783.8 15266845.7 9912958.9 7971508.3 13217305.3 13017751.5 13439373.3 10008708.4 23860754.3 12333800.6 13403089.9 10713003.6 14958495.4 12371408.8 10989294.8 10458581.7 11573904.5 7905147 12599689.6 0 9710331.3 10666189.2 11996154.4 11777603.7 13896023.2 13504628.1 15148370.9 10791119.6 8373663.6 7583377.4 12380226.6 10280631 167.0833_46.2 C02057 Phenylalanine;alpha-Amino-beta-phenylpropionic acid M_[+2] Unique NA 167.0833 46.2 1 167.0892_48 318079445.8 363604448.1 267615784.3 273560611.7 479351623.3 340364937 328696090.1 340456587 451932296 313112868.1 324581995.1 298695465.7 305498241.9 374818909.1 311771932.1 282156630.5 328029981.8 572166409.9 291343052.8 347652792.5 322179221.8 393042194.8 293560129.5 280213319.7 338042324.2 284678659.9 274981685.4 255346843.6 400830770 342799483.5 390490796.2 353089139.2 373737627.8 248773374.3 543351192.4 339534279.9 317577792.7 316511214.7 360103643.3 360797126.5 342525754.5 319165037.5 348610314.1 314099221.4 285090406.7 371132562.8 325144637.4 309325788.3 258368842 261251142.5 384843156.4 435030418.9 332607831.9 329871744.4 325743335.9 313445072.2 294259480.4 327635023.9 318559416.8 383233026.5 429939103.4 509976519.8 317837232.8 327822767.8 418200550.4 472076632.1 365377697.1 340754416.8 339135536.2 445800408.6 449062579.6 366907139.4 302493853.7 298260715.2 319827613.9 309697666.5 311076334.6 361210711.1 314512001.7 327459979.6 273197020.6 314626450 435501442.1 248800893.5 321151979.5 361969214.5 303935783.2 273324694 397679981.8 304631575.6 359098208 250578998.8 303536044.6 234822997.4 290418295.1 299614594.5 374120675.4 264621727.5 171158800.2 386108052.9 378386857.7 288320630.9 276854238.5 414137566.5 296000460.9 255981824.9 371765136.2 316550214.3 308274303 389869750.3 402271735.9 309918482.3 435184238.6 352801387.5 329135337.7 280220797 450847262.7 349526755.6 298162727.1 298924590.5 345180590.8 445890052.1 327231539.7 290678291.6 331464542.3 308830722.9 553656273.8 309154891.8 260810754.2 333179889 314966687.1 344903673.9 415249146.5 361044204.5 313435443.4 297375502 325180972.6 119891230.1 305912181.7 288981659.3 366005814.6 311726141.9 362099744.8 291110208.6 374322639.2 376392177.3 371860491.1 373117215.5 465109461.2 393031408.6 392548672.8 150695428.5 303566886.7 243377174.4 346610481.3 328307847.2 294961959 341575705.9 301910452.5 340433089.2 357006895 401285648.6 250501721.6 372262189.6 398768162.4 476036016.1 324454192 325709660.9 391739578.1 295440495 332108872.2 293933278.9 349265978.8 359317237 192349669.9 353985337.7 325606942.1 360587313.4 329626947.1 403015749.1 446679264.1 341391588.4 318689623.9 368416506.1 406315091.1 406849437.9 394750891.4 268407959.9 275979419.8 223732917.9 330248688.8 372106523.5 368368049.8 461521431.4 374504022.7 338440456.5 394292746.4 234382480.4 388129298 408127750 278585788.6 264962554.8 349869448 348075690.5 351706485.6 362054779.2 390994391.1 450991660.2 375744695 334750031.5 294506093.6 305695607.9 379708690 425498578.2 476829161.9 305746594 423806218.5 295072769.6 224850120.1 361510909.4 366136347.9 402005719.4 284131137.9 297364915.7 336725040.8 390418134.3 328595311.7 424834809.7 360377555.3 327277067.7 316099209.8 313574964.6 232076204.3 367902808.1 150970486.9 284310138.5 303241675.3 362053371.2 348357618.1 412547804.7 389699949 437436024.7 316902963 250665304.9 238053486.1 365222367.5 280699584.7 167.0892_48 C02057 Phenylalanine;alpha-Amino-beta-phenylpropionic acid M_[+2] Unique NA 167.0892 48 1 167.1067_27.6 3667832.1 5306721.1 0 3863814.5 3655464.4 5411269.7 152036793.1 5619818 6728364.1 9107147.8 8688343.9 4434852.3 3943259.4 3013310.1 4516656.3 4486831 3615106.6 234491073.9 6788648.2 5344095.4 6228209.9 5417318.3 4796683.2 6103087.1 4468514.7 0 4348707 6857928.5 4902458.7 9916922.9 5129266.9 6049979.1 8929214.3 6768069.6 2855985.5 7878452.8 6706480 5324550.2 3834881.4 5003459.3 6499854.1 5444294.5 5924120.1 5188353.7 7880729.4 6709445.5 5296458.8 3949806.5 3131304.5 2559673.2 6079178 124479746.8 0 0 617540 0 0 655751.7 503917 359397.7 0 760793.6 0 0 0 1674654.2 71654.8 711081.2 644538.8 901957 525516.2 0 0 789994.2 0 132396110.9 0 105742812.9 386212.4 592485 1562836.1 19305.7 0 0 1247466.9 272230.1 24102.1 0 1428255 235074.1 500257.6 1644316.3 0 67304.7 0 0 945570.7 0 157694656.3 114442844.2 4423309.8 134980181.2 1576111 4194689.9 4744765.9 3838907 3669033.2 2746031.6 4213592.3 4209532.2 4790093.2 4865100.7 4694991.4 225759913.7 5790626.1 3644170.1 5080132.4 5057245 2670112 4655141.3 3279946.7 4978008.5 3587327.6 1449614.6 4481469.9 3589397.5 2420361.9 3401351.8 3931300.4 2113488.2 2180093.7 4250835.1 5081085.2 4949069.1 2610703.8 3588874.8 2633507.8 1488363.2 4771098.9 3486099.7 3259868.5 3887865.2 3112010.2 3121519.7 4364944.5 3121639.1 2308719.3 122023228.6 5138175.6 4031622 2506654.2 1812996.6 4597262.8 3265898.2 3393888.6 3545484 6965037 4142328.6 4201876.2 3511956.1 3870959.8 3647458.7 3663613.5 4466111.8 4834725.5 2674703.7 4807909.5 3893648.6 4810502.3 6320597.8 4149398.5 3548843.9 3097727.2 0 0 5277678.7 94054281.7 2812900.8 3184897.1 3386350.2 133124115.3 3295376.7 3820219.1 3875873.4 3765351.8 4535074.2 3402439.2 3892083.7 3020825.5 3777504.6 3445180.2 3629407 5283603.5 3932634.3 3922549.6 3570651.8 238077953.5 2098318.3 4172458.9 2968293.1 1781280.1 2663626.7 2753359.3 4879696 129859902.9 3776828.4 141821028.3 2843116.2 3100979.6 3450562.5 4592471.3 3820549.1 3558498.4 3495616.1 3950042.9 3374281 4680211.2 2866504.9 2892503.9 4300226.9 3124574.6 2541349 3746724 207605016.6 5093314.6 3891705.6 4490737.2 3445266.3 3015010.3 3429008.2 3538130.4 3631050.3 2513961.7 3426944.5 1128081.9 3859882.3 3147047.9 2659217 3650092.2 3060319.1 1933545.3 3344278.7 2666614.3 1049519.3 1162598.2 5124457.3 2930607.4 167.1067_27.6 C03037;C09777;C09791;C09792;C09841;C09887;C09896;C11924;C11940;C14351;C14515;C17622;C17690;C17824;C18343;C18352;C20320 ()-Bornane-25-dione;25-Diketocamphane;Dolichodial;Iridial;Nepetalactone cis-trans-form;Nepetalactone trans-cis-form;Carvone oxide;Piquerol A;Rotundifolone;Lippione;Perillic acid;Myrtenic acid;66-Dimethylbicyclo311hept-2-ene-2-carboxylic acid;4-Butoxyphenol;Camphorquinone;(6E)-8-Oxogeranial;10-Oxogeranial;8-Oxogeranial;4-(4-Hydroxyphenyl)-2-butanol;4-HPB;Rhododendrol;Betuligenol;(-)-Asarinol A;4-n-Butylresorcinol;Rucinol (TN);Oxocamphor;10-Oxocamphor;beta-Oxocamphor;Bornane-26-dione;6-Oxocamphor M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA;NA;InChIKey=CDSMSBUVCWHORP-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA 167.1067 27.6 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 167.1431_21.5 1670564.7 1189534.5 0 669977.2 756364.3 1136470.6 795267.8 987587.6 860903 1071493.2 20536284.3 842503.6 841946.1 606855.1 775261.8 663147.8 617188.9 783013.8 4755926.6 762631.5 704009.3 846013.8 631494.9 6552428.1 890184.6 0 0 3666109.6 788262.2 19567556.9 901307.8 522747.7 8248022 805763.6 533899.9 6534174 5944099.5 1088934.2 907186.4 725060.4 772864.6 1032863 915919.7 742489.3 757354.6 859227.8 841160.6 922571.2 761564.4 571357 3869566.1 6495286.5 440861 0 0 1098085.7 987975 965373.9 941707.8 2227253.4 1013179.9 12683543.9 1166635.7 964784 587102.2 1805037.3 646546.1 1363700.2 1462722.9 1418366.9 12026546.4 574672.2 1461220.8 1284036.8 0 0 1574754.2 680404.7 1663731.9 1498010.3 1499563.1 879734.7 732244 547452 895959.4 837501.4 731417.9 471463.5 1629118.6 793975.4 590328.6 7606189.9 312702.5 466102.3 614237.7 344361.7 372449.4 0 0 7691525.4 1420799.1 0 16027.6 0 208082.6 360703 242794.9 1302049.1 336845.4 425119.3 789352.1 1788513.7 53198.1 0 14509029.5 285673.2 9791652.3 11990165 146619.4 964326.5 64555.9 15371756.5 748748.5 0 0 372429.9 433930.4 420803.2 5986409.7 248079.4 649179.2 4146181.4 112300.9 3569193.5 350499 3026074.6 1763114.7 975744 1619779.6 143415.4 149277.3 942516.9 212135.1 328243.5 317980.7 82877.1 0 0 1592691.2 762345.5 56639.6 142736.7 1909374.3 6558899 129857 0 333607.6 44615 4354910.8 110118.4 1060240.8 0 6657046.2 251403.4 16088066 250830.6 92980.7 367516.3 12617397.9 258965.9 284294.7 8276 142804.4 0 0 13481244.3 9200849.9 403576.8 58701.6 241201 7217188.7 163992.8 128990.4 219204.2 290577 402758.4 818791.3 171159.9 217269.5 100710.2 253088.7 725411.4 1046352.5 970603.6 199676.6 427842.3 0 87682.2 7124888.7 9961264.4 0 0 202223.7 815664.9 208969 0 1337620.9 545368.5 1225423.8 9240044 1054734.4 558151.9 385007.2 566764.5 428056.7 381578.1 866125.1 662288.6 1175050.8 897729.7 405085.5 1440186.7 0 0 2318716.7 1550988.7 14492837.9 440050.9 0 885498.7 490945.6 1337220.6 310163.8 1273691.4 282282.6 745101.2 501577.8 0 15144882.5 798744.5 2071125 606789.1 348326.7 0 191564.6 2820376.6 1224173.5 167.1431_21.5 C06178;C15373;C16527 1-Methylpyrrolinium;1-Methyl-delta(1)-pyrrolinium;5alpha-Androstan-17beta-ol propionate;7101316-Docosatetraenoic acid;(7Z10Z13Z16Z)-Docosa-7101316-tetraenoic acid;Adrenic acid M+2ACN+H;M+2H;M+2H Multiple NA;NA;InChIKey=TWSWSIQAPQLDBP-DOFZRALJSA-N 167.1431 21.5 4;4;4 167.1431_213.5 2929575 1840802.5 0 689280.8 623354.3 966571.8 699484.9 1038903.2 1187673.2 1204186 2311042.7 1153132 1040428.5 1029635.7 1113675.3 835484.9 917204.4 614118.3 1157555.8 1195291.6 1220741.2 565742.6 537709.8 1066980.5 1147843.9 0 0 1058804.8 1557819.2 1233896.7 1158910.8 829855.4 1354051.5 801949.2 537957 1261595.9 1573787.7 646999 1122122.6 617455.8 1480712.5 957380.9 766379.6 819944.7 1516050.4 763220.7 879079.6 1410128.6 884913.3 619552.1 1300301.6 1198659.8 1260346.5 0 691701.5 1486723 418195.2 1463438.1 1241332.2 546588.5 354374.9 495105.3 1138884.6 1092673.3 1206896 364512.1 1444484.6 1765551.8 1860912.2 1245673.5 901978.3 1331409.8 513792.9 1762676.7 0 0 895204.5 762828 1069018.8 947594.7 1906181 850599.5 1789935.7 1325825.6 937325.1 995558.3 923515.8 1039391.6 1198491 1609732.1 1120880.7 761584.9 804064 355491.9 858673.5 743893.7 861244.6 0 0 1852104 1894087.3 0 1698151.3 0 960106.3 722669.1 1320873.3 452409.8 1481222.5 1304018.9 1028516.5 655880.6 1504194.7 0 984506.3 1070276.6 196768.8 577208.3 653156.9 947296.5 1385840.8 1423354.8 1360664.2 0 0 913463.5 423715.4 709556.7 939678.7 661437.2 769922.9 1061734.1 379927.3 1132201.7 723696.4 2037091.6 539129 1370828.7 1202292.6 930318.8 1659081.8 652726.3 768374.7 701687.1 1031953.7 780579.1 1318933.6 0 1485633.1 778886.8 1743701.5 1269675.1 686710.2 1272333 1687456.8 704048 1337539.8 1936133 0 1019681.7 455568.7 0 815436.4 1704582 1863829.1 932643.1 624152 1030627.9 1291328.8 973225 924230.8 1248915 1886325.1 0 0 1529461.8 1113370.5 625159.1 520753.2 633331.7 1819118.6 1412511.9 1194807.6 378657.2 1157403.5 815259.2 626384.8 610439.4 449583 795276.6 928305.4 1127954.8 644317.5 539098.3 897898.5 1105552.6 0 945455.3 1073105.5 1829906.2 0 0 356791.5 1426787.8 1224989.9 0 503109.6 1229569.1 69788.7 892187.6 1401908.6 884957.3 1065967.7 1025394 1477636.7 949515.6 349775.1 1361089.9 1295810.5 1961383.3 1090315.1 683507.4 0 0 1331561.7 1268825.3 1439696.7 524528.5 0 519011.6 1366765.1 1226275.8 1233409 0 1525616.1 1328982.8 987867 0 1316717.2 661454.5 673087.5 1294430.3 604931.4 0 1231204 428153.6 876619.6 167.1431_213.5 C06178;C15373;C16527 1-Methylpyrrolinium;1-Methyl-delta(1)-pyrrolinium;5alpha-Androstan-17beta-ol propionate;7101316-Docosatetraenoic acid;(7Z10Z13Z16Z)-Docosa-7101316-tetraenoic acid;Adrenic acid M+2ACN+H;M+2H;M+2H Multiple NA;NA;InChIKey=TWSWSIQAPQLDBP-DOFZRALJSA-N 167.1431 213.5 4;4;4 167.1795_26 0 0 0 0 992514.5 0 849676.2 0 0 8101524.1 0 0 0 0 0 0 2773755.3 0 0 1069499.8 0 0 0 0 0 0 0 0 0 0 0 6819512.3 2179740.5 1807411.4 8842052.2 0 0 1533322.6 2046138.3 6866186.3 0 0 0 3731479.8 3388332.7 0 1883946.7 0 0 0 0 0 0 0 0 1322198.6 0 0 0 0 0 0 1079968.1 0 0 2448305.9 965446.9 1082130.5 0 1269031.2 0 4214273.5 0 1763498.8 0 0 0 0 0 5598585 0 3380682.3 0 4462646.8 698832.7 0 7661477.2 641318 0 6282931.9 3540207 8598251.9 646931 2754822.1 8249845.9 0 2992229.5 0 0 0 0 0 0 0 0 2529313.1 507482.6 0 3196016.6 10861260.7 0 0 0 0 0 3064953.7 0 0 2170835.9 1875720.7 3779927.2 0 1390858 0 0 2766020.9 0 0 0 1283467 857398.9 0 6213926.9 0 0 0 7124175.2 0 0 0 0 4549774.1 1169327.7 1252882 4269525.4 1128241.4 0 0 0 0 0 0 0 0 0 2465339.2 7024380.8 0 0 0 0 0 0 3913213.7 0 0 6643437.8 3827670.7 6099780.1 0 0 2133448.7 5539605.4 0 0 0 0 321960.7 1565726.5 0 0 0 0 0 0 742818.2 0 5740654.8 126845.1 2067847.7 0 0 2385952.6 0 5077659.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1844106.9 640124.8 0 0 0 0 0 0 0 0 4103486.4 0 0 0 0 0 0 0 2267279.7 0 0 0 1587516.2 0 0 0 0 0 0 8789080.5 0 0 0 0 0 0 0 167.1795_26 C02278 Dodecylaldehyde;Dodecyl aldehyde;Dodecanal;Lauraldehyde M+H-H2O Unique InChIKey=HFJRKMMYBMWEAD-UHFFFAOYSA-N 167.1795 26 4 167.5057_294.7 691821.8 695864.1 0 706783.6 0 835872.3 762526.8 632588.1 547493.2 0 986095.1 549077.9 534503 495341.2 468063.3 650671.9 726155.1 378214.6 692684.5 830177 739571.4 571961.5 829479 591607.8 234935.4 0 0 420323 543289.3 698638.1 829315.9 450436.7 0 469479.3 708685.5 910995.6 503785.6 614424.2 469973.3 346942.8 314492.5 622619.2 495160 695969.8 446648.1 548115.2 452956.8 638299.9 0 0 0 0 0 0 0 0 0 639894.3 0 0 680229.9 0 0 423453.5 0 0 393825.7 1119400.8 540331.6 570389.7 0 0 0 586996.6 0 0 0 0 0 0 481818.1 0 513509 0 479071.6 0 672378.3 472667.5 0 0 461969.7 540988.7 837198.7 0 557093.1 0 0 0 0 0 0 0 0 0 0 0 0 0 557823.5 0 0 852095.7 0 0 0 0 0 0 0 385352.4 0 0 644570.3 0 0 0 0 0 580952 822174.2 371901.7 0 0 0 681873.7 0 409930.9 830319.4 537327.7 742774.6 0 524025.2 0 510709.4 0 547995.8 0 0 0 0 0 0 0 0 420824.5 0 752492.9 523506.4 415084.9 477812.6 0 638302.9 0 478283.4 0 0 443267 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 890238.3 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 0 167.5057_294.7 - - - - - 167.5057 294.7 4 167.5145_117.8 13776092.8 25739359.1 20594288.8 20028621.1 9892493 7981792.6 8551598.8 10497622.5 9964072.6 9211487.7 9789510 9190383.5 8902694.2 7521977.4 9692114.5 7547560.4 7847037.2 7912191.5 8488172.3 9266912.1 10503064.8 7745907.1 6287976.3 7692891.6 8008749.5 21696513.2 19453857.8 8063713.4 7448523 5683962.3 9825257.2 6800247.6 9320621.8 9943739.3 7700327.2 10696867.9 9403828.3 9903224.4 10542995.6 6850914.7 6771817.5 6617949.8 6449408.3 8775110 9100832.9 8662411.8 10635777.1 9225697.5 17435077.1 17659347.6 31111449.1 25513553.4 26939243.5 26764537.5 8577251.3 8026226.7 9155667.7 10262661.6 7078526.9 8694237.5 8066034 7921514.9 7981509.1 9447573.3 8015215.4 8148765.4 7502132.3 9471240.7 8549214.2 9452403.1 8580678.3 9155374.6 8913946 8181298.5 21739630.3 22098038.1 8595154.6 8824553.8 8510200.1 9315843.9 9116708.9 7334257.9 8968130.3 8295744.4 8282758 8931615.8 9044689.6 8998233.6 8677191.6 7678284.9 7232436.8 8133846.3 9688677.8 7410658.4 7929783.4 9366405.6 9209952.1 19891313.8 17826591.7 20293426.1 30807935.5 20108007.9 19686008.3 8009052.4 8461704.3 9984402.4 8865099.4 10191166.4 7420089.3 7425624.7 8727351.4 8653073.5 9441268.1 8996831.2 8006126.3 9299592.7 8330625.1 8861271.2 9997103.3 8978551.2 8413905.8 9669408 7830466.1 17293203.6 9368715.4 7617338.8 9148983.4 9111620.7 9027628.9 9302573.5 8334764.6 9315993.3 9898735.2 8874759.3 8712242.8 7801171.3 7896266.4 10331503.5 8921394.3 9034571.2 8177296.9 8354696.5 9764094.6 9319500.8 8753358 8029094.2 15369306.3 21093203.7 31802213.2 18401333.6 17561773.7 11891497.3 6812567.7 8266066.6 7177798.2 5843367.1 6891597.6 11439844.1 10434847.1 6843099.1 6969452.4 8483019.6 6253067.4 9693819.3 6982729.4 7561370.5 8144686.7 11336044.8 7951077.8 6542267.1 9688296.7 8755583.2 10198556.8 24730426.8 14274227.4 10457401.5 9670976.9 9874386.4 10123167.7 8749393.2 11262052.6 11697322.7 8687109 9939396.2 9267045.2 10775692.3 9380527.9 9427065.7 10237501.7 7482649.5 9112506.2 10732382.7 11346885.1 9746127.1 7175492.6 8636017.4 21470402.6 16475558.9 33209050.1 26869726.4 21058954.2 18585798.3 8495875.8 5106309.5 9150612 10467677.4 7984900.1 8379592 6954416.1 7132252.5 7937206.4 7948723.9 5134688.5 9527328.6 8374336.9 7808125.7 8727427 7735237.6 8522436.5 11193038.1 8254400.3 8267732.5 27109005.4 26432081.5 8026561.1 9883016.5 7355321 8936037.3 10121512.4 8576495.8 9380125.9 8204597.7 10993708.7 10032134.8 10894548.2 8992278 10601154.7 9248935.9 9342209.2 8262607.5 9226225.1 7045713.6 9826800.1 16326714.8 16760966.6 19446509.7 9356123 167.5145_117.8 - - - - - 167.5145 117.8 4 167.5145_293.3 775963.8 1250619.6 1289499.8 1661771.3 1597632.8 1832074.3 1469567.9 1988614.3 1208387.1 1502649.7 1495190.2 1125328.5 2200472.4 973503.2 989865.6 1564704.3 1266751.5 1214696.4 1589700.6 1294685.1 1524159.5 1311333.1 1130578 1249681.6 1522766.1 1276544.5 1537157.6 1068836.2 1445339.4 1095161.7 1296897.8 1673968 1906915.5 1368776.1 1601154.9 1587819 1855755.3 636955.2 786137 1162365.2 1109922.1 1845279.6 1543331 1475830.2 985144.6 908095.9 1150769.3 1678261.1 1905900.2 1006713.4 2120799.3 1981738.8 2046116.4 2408950.6 1112157.9 1136956 1610282.2 1193721.7 1655747.2 1455441.3 1618849.3 1725037.4 1562568.4 1483587.8 832413.9 1061450.8 1282734.8 1713189.7 1213596 1912812.1 741505.4 1126565.5 1253550.5 1584897 1729128.3 1360325 1360378.3 1268796.6 1369632.4 1007494 1700987.8 1543991.9 1762560.3 1462697.6 1733187.2 1165163.6 1363347.4 746480.4 1279431.3 816711.9 1306521.9 1464656.5 1405775.4 927415 1458418.7 892286.4 1829930.1 1754739.4 1719405.3 1579943.3 2142808.1 1480536.3 1485592.9 1882515.4 1305238.5 1602235.6 1343762.6 1121029.3 1241371.5 1033747.5 1536342.2 1494638.5 1986490 982652.3 935612.1 903221.4 1255685 1492800.8 967027.2 818842.6 992973.4 883745.3 1750295.1 1579833.4 1753125.6 1531199.1 1358391.6 1562049.8 1837881.1 1857890.1 1844201.2 1289095.7 990569.2 1288127.6 1772179.8 1628095.7 1595123.5 1118305.8 1433416.8 658738.1 1390215.2 1234123 1541202.2 1372502 1139533.2 1912601.8 1566137.2 1347862 2019128.5 1152039 1056000.8 2075418.3 800219 1134277.7 1704828.1 1150824.6 1217628.5 1565289.8 1266965.6 1718500.5 1550921.7 974035 1649230.8 1229300 1748780 1548258.4 1277121.1 1590488.1 797890.6 831881.3 1708231.1 826580.7 1345652.8 1519443.2 2122094.6 1576683.7 1786888.3 1484669.8 1218127 1385306.6 1296461 1433352.3 1776918.5 1346559.2 1589700.7 1734797.8 2027413.1 744914.6 1071250.9 680527.5 1388745.2 1090745.8 1546944.2 1654361.9 1115881.5 1462092.4 1753008.3 1729292.3 1651627.5 1578597.7 1828275.5 1036116.6 1972473.3 1980455.5 1189308 1887244.2 1385101 1375563.1 1503987.5 1195325.2 907507.2 902895.6 1666949.1 1720914.6 1007263.8 1274446.9 1213727.7 1550472.3 1227313.2 1265028.8 1937300.4 1522916.2 1511025.1 1872111.4 1575631.2 1125636.7 1469481 1818952.9 1566193.4 1593912.8 975065.8 1272335.2 792509.5 1734514.1 858165.9 670954 1561926.3 1744036.5 1326996.6 1061971.5 813769.4 1539768 1435530.6 1185625.4 1217350 1758236.4 1650222.4 167.5145_293.3 - - - - - 167.5145 293.3 4 167.5723_99.2 833442.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 550140.2 0 0 0 0 0 0 0 0 0 0 611485.5 0 0 0 760068.4 0 0 0 0 0 0 0 0 0 888675.1 754827.7 950891.6 0 0 0 1869387.9 0 0 0 633433.9 0 869141.9 0 681224.2 736417.9 1026961.3 0 894449.6 791012.4 831137 872910.5 0 962585.7 0 990608.9 0 0 805554.3 840147.7 2383950.8 0 0 0 679806.7 0 722843.7 1045686.6 0 796225.6 687281.4 0 567771.2 0 0 508237.7 0 0 0 0 0 0 0 0 0 0 0 0 1842459.2 0 0 0 0 603369.2 0 0 0 827447.6 0 0 0 0 0 0 0 0 630204.4 0 0 0 0 541420.2 1351378.8 0 1358622.4 0 354468.7 561822.1 0 688028.7 0 0 0 0 0 1075962.3 756243 632306.6 853713.1 0 766801.5 828350.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 979729.7 0 0 374391.4 0 0 0 0 0 0 0 807651.9 0 0 0 0 0 0 883409.3 0 0 0 0 823714.2 0 786786.6 0 854891.6 0 788851 0 0 0 0 1766200.7 0 0 707763 0 0 0 0 0 0 0 823398 764333.6 0 0 721585.2 633766.7 737504.9 816062.7 584196.1 0 0 0 0 1784939.3 0 0 0 0 0 0 737582.2 0 0 0 0 0 0 782660.3 0 0 0 0 0 0 0 0 0 167.5723_99.2 C02564;C19012 N-Feruloylglycine;N-3-(4-Hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-ylglycine;Pirimiphos-ethyl;Pirimiphosethyl M+2ACN+2H;M+2H Multiple InChIKey=CLGNQAIRBLDHIN-HWKANZROSA-N;NA 167.5723 99.2 4;4 167.6803_79.3 1241356 882231.6 1262146.9 1196072.4 1827148.9 1975312.4 2015888.1 2191909.2 2195153.7 2386384.3 1496511.5 2150863.9 1612287.2 1848113.2 1938142.1 1713820.3 1568935.6 2054027.9 1607108.9 1901305.7 2374696 2150582.9 1802861.9 1405310.7 2247337.5 1208488.9 1122298.3 2078589.1 2454150 1292134.8 1747121.6 1753941.6 1738778.9 1770997.4 1676488.3 1747879.5 1394087.5 2349698.2 1957223.8 1811677.9 1750917.2 2022063 1835995.9 2028831.4 2151940.3 2301568.5 1932405 1727555.4 1210282.1 1192279.7 1041973.8 1249956.8 1647527.1 1664597.3 1985937.7 1625836.5 1592711.5 1628135.1 1759709.9 1933714.3 2365231.3 1382233.1 1887227.5 1849211.2 2363428.8 1858323.9 1865142 1641106.8 2093809.1 2135654.5 1127794.2 2090100.9 1771046.7 2353934.8 1550150.4 1521709.2 1812262.5 2246549.6 1966808.9 1889896.4 1803674.9 2215963.6 2829328.4 1480516.2 1698258.1 1660862.4 1790712.4 2034308.5 2030988.2 1678250 1905210.7 1423633.5 2299707 2114928.3 1559967.3 1943001.6 2324058.4 996579.8 948216.1 925605.9 1073871.4 1216018.4 1177668 1775803.4 1612090.7 1753184.5 1624549.1 1727505.9 1625417.2 1959093.2 2179481.4 1981292.5 2249016.8 1955280.1 1686021.1 1725213.8 1763970.2 1453608 1834620.3 1700710.6 1804206.9 1726840.8 1607315.4 1323361.2 1659497.3 1590948.7 3881431.5 1779874.3 1574740.7 2001200.8 1691333.9 1777953.6 2188357.4 2107840.8 1642125.9 1695256.1 1748630.4 0 1848657.8 1969657.4 1953192.5 1865888 2103313.5 1804779.2 1979429.8 2464607.8 1890967.9 1835089.9 1914204.2 1099450.2 2072010.4 575468.6 1994828.5 1357168.9 1741470.5 1209245.5 1594152.5 1394776.3 1305280.3 1737605.2 1875413.2 1990423 1416292.1 1735622.4 1562106.6 2551234.1 1729149.4 1841782.2 1798817.4 1986731.7 1743219 1865800.4 2060410.7 1702573 837924.9 1688852.2 1542969.6 2329360.6 1856235.8 2515947.9 1965930.6 2245404.8 1829461.8 1768946.1 2003127 1877065 2374620.3 1925961.9 2152073.8 1633201.1 1991630 1671643.8 2189657.7 1984720.3 2024517 2172219.9 1687607.3 1441809.5 1104794.2 1094367.4 1170561.6 1111360.9 1948674.4 1538632.8 2176508 2250967.5 2323804.4 2127969.8 2328737.8 1485007.4 2261093.4 2184914.8 2097133.1 2189020.6 2047657.1 1892883.4 2369314 2056099 1784175.1 2232565.6 2113967.7 2440143.9 1330711.1 1350235.9 1858440.8 2334772.8 1757472.5 1865167.8 1543984.5 1939771.9 1944080.9 1982715.9 1807550.1 1421069.5 0 1737794.7 2027742.2 1864231.2 1425613.7 1742531.6 1954126.5 1699191 1726557 1110355.5 1044463.2 921724.2 1653434.1 167.6803_79.3 - - - - - 167.6803 79.3 4 167.9674_100.3 848583.8 2105288.7 847845.5 622746 778803.8 852814.3 783979.8 991484.5 722596.2 823542.9 667016.9 684995.6 613072.5 410448.8 937399.9 791997.2 712326.1 719062.7 736159 568239 456477.8 769565.2 479749.9 911021.9 680023 957146 1095112.9 361781.1 465974.7 770390.6 836484.4 884454.1 1016799.6 785078 1212740.8 764194.1 1002310.7 923949.5 690423 803530.2 1035940.4 826358.6 1072343.5 437807 429719.1 848551.9 753665.7 488465 812474.4 432852.4 0 0 0 0 759202 674780.7 728186.9 697343.7 824029.5 610658.6 918338.4 944448.5 869516.9 643404.7 841094.1 1211461 1478756 571044.4 758986.6 962530.8 636356.2 662660.7 628598.9 606920.6 1569358.3 0 532221.5 876498.9 737633.7 771768.9 777468.8 849893 1066803.9 897686.4 501522.3 528976.9 838089.9 651354.4 698499.9 488232.1 1150680.9 359261.1 295153.7 494307.1 697235.8 726601.9 660517.3 1437234.8 1072952.7 0 0 0 705577 859711 686098.4 691152.7 740705.1 666758.7 728551.1 825837.3 650949 858461.9 971192.4 712872.1 894202.9 749604.5 813548.8 485624.8 666828.1 693350.1 805961 866713.3 889859.5 724116.1 811359.2 703137 1344673.5 760520.1 677386.5 1067474.1 499258.4 726645.2 732779.2 684980.4 605497.3 679081.3 670822.1 0 621446.9 681022.8 544818.7 698867.5 634708 511791.9 609328.1 1038801.6 2507628.8 0 0 0 0 0 624008.5 0 444612.5 668591 555571.3 714246.5 0 505743.7 862843.4 677726.6 552637.5 476642 766659.9 1277802.5 559973.9 590385.3 729230.3 657911.7 640785.8 657698.7 687260.8 0 300707.9 738860.7 581434.1 611342.1 735083.5 1618547.6 1192758.2 966968.5 625475.5 643053.5 0 1285963.2 1147561.4 742092.2 798512 747454.3 552913.9 801196.3 877378.6 0 1386817 760221.7 1207036.7 1045673.2 0 0 0 0 710133.5 789136.1 736147.2 620495.9 865172.4 730382.6 923260.8 731991.2 753214.2 742235 0 735477.4 654926.8 807853.4 687041.4 866207.8 0 703429.4 780954.7 857199.5 0 0 739489 808734.4 699256.5 843485.7 588650.2 829775.2 716115.8 641030.2 769619 795902 2678836.4 729332.5 712530 784678.8 698046 700836.9 649072.2 769829 621170.2 0 843932.3 0 0 167.9674_100.3 - - - - - 167.9674 100.3 4 167.982_292.4 3284640.6 2477080.3 2181237.7 2434309.1 3623597.7 5050840.1 4129808.9 3756574.2 4702881 4013887.9 4551289.7 3607282 3836696.3 3444452.5 4056903.8 3954786.5 3189942.3 4039503.6 3249911 3900793.7 3739231.2 3328364.6 3175755.8 2645180.9 3090523.1 1578086 1396531 1650277.8 1671018.9 2441202.6 2534252.9 2395171 2568757.6 2426989.1 3692833.4 2319338 2014440 2451465.4 2670721.2 2793516.5 2357557.8 1950522.1 2570808.6 2115446.3 2278022 2407792.6 2359785.6 2439169.4 1311399.3 766066.6 0 0 860084.2 0 1252081.7 2374982.7 2372364.9 2737005.7 2798310.3 3732258.6 3540160 2800808.1 3406220.9 2996377.2 3775545.8 4151068.7 3291505 4356766.6 3659715.3 3168356.6 3889486.9 2897610.7 3566647.1 3991173.4 1244760 70438.4 761535.8 1755701.7 2398869.3 2942415.4 2892368.8 3189025.7 2230479.7 2429014 2597541.8 2955351.1 2645026.2 2564189 2825119.5 2984364.9 2937941 2704569.6 1072741.3 2406431.5 2621891.8 2681424.7 3068732.7 1097627.8 0 0 0 0 0 332152.7 1483666.9 1621489.5 2934548.7 1732479.9 1324569.9 2633732.5 4804744.9 3127060.9 4853712.7 3032182.7 3188113.7 2880610 3107622.9 2844964.7 2977310.4 2852975.3 2865780.1 2862897.2 3273523.6 962939.8 982920.5 2367867.3 3291227.7 2372220.2 1826329.6 2985825.3 2510452.1 2782147.1 2656759.1 3266397.3 2991222 2827279.6 2373521.6 2837858.4 3614198.3 2780832 3301617.7 2534827.5 3226304.9 2136370.2 2590174.3 3971931.4 867395.4 0 0 0 1395970.7 450897.7 1849066.2 1616658.1 2344139.9 2179800.8 2563326.6 2319684 2994061.3 2128723.8 3288043.2 2915579.6 2930628.8 3387449.4 3422259.7 3965613.9 3481265.1 3012142.6 2992654 3606631.9 2970662.9 3407550.7 5112139.2 0 1685476.4 1098568 1569973.6 1820281.3 2334504.2 2565612.5 1888837.2 2476466.5 2124046 2544976.1 2714944.5 2556657.7 3522172.7 3318946.5 3167058.9 3557812.4 2396756.5 2378057.3 2234706.7 2434416.3 2653587.9 3198214.4 1814227.1 506770.5 0 819656.9 0 0 1774968 2690450.9 1772318.2 1930882 2925245.6 2948283.7 2369468.8 2967682.4 2599957.2 3113949.5 4616619.9 3702583.9 2273933.6 3440858.4 3027700.4 2808939.3 2729489 3226480.2 2775022.4 2959125.8 0 0 1267457.8 1378262.1 1382761 2075293.8 2411023.6 2065164.4 2104610.5 2456207.8 2118188.9 4625153 3648253.1 2265162.9 2490908.1 2163370.5 2493080.1 2507020.9 2647226.4 3299345 1827441.3 0 0 0 1022269.3 167.982_292.4 - - - - - 167.982 292.4 4 167.9865_84.7 794427.6 1241243.9 1076109.3 840265.6 1472758.6 1363876 1537876.2 1170379.2 1379429.1 1057552.8 2017018.2 1385416.4 1438874.8 1222528.6 1271687 1349920.5 1123083 1122572.4 1248614.1 825407.5 832303.8 912756.1 1460370.7 1298490.1 730351.3 933696.9 192435.5 487593 717033.8 1609107.9 1064361.2 1055706.8 628291.5 634092.5 693892.1 882362.2 1554781.2 1487154.9 1433065.8 938577.7 1445326.3 1153670.1 1143641.6 1344849 1529202.3 652795.6 1007663.7 983988.1 613106.2 466957.9 361414.6 0 0 0 1990874.2 1531355.2 681846.5 1414463.5 864727.9 1162300.1 885411.3 745178.7 488579 1319570.8 871078.3 1128890.8 886216.8 1247619.2 1730716.5 737049.9 859947 925399.5 691207.7 942841 0 0 570298.7 859732.2 1071040.9 1017222 730566 853854.4 919756 688373.8 1121623.4 1593333.9 795463.1 1326796 1285305.6 1691278.7 1257760.8 1361423.5 645094 685415.5 1248737.7 839530 830560.8 416303.9 0 0 0 0 0 2154578 592216.1 664189.7 393224 793079.9 644000 472860.1 1065468.1 971225.4 1356088.5 1042621.2 1091938.7 1129040.5 964138.4 1375866.6 1378847.6 963121.3 1314264.9 1491005.4 1266291.9 728926.2 1130202.7 1405720.4 1628924.3 1701855.6 1318941.1 1446919 1165690.3 1179447.3 1190085.7 1559734.7 1198897 1044511.1 1383587.3 1386755.5 1226446.9 1098266.8 1187757.6 1105563.7 830169.6 1177933.5 1530647.2 973128.2 1529598.4 91744.8 0 1622689.5 177642.2 564945.5 1159328.2 1376354.2 1155507.3 1882606.6 957287.3 1582753.2 868632.1 1506964.1 1611299.6 804782.1 1135527 1264680.2 787979.7 1214684.9 1153180 1148972.3 1358430.9 1553953.6 1103529.1 1148264.6 1026753.5 293339.7 669347.7 739647.1 700992.5 1235911.3 1294440.4 989307.5 1220642.3 810049.6 1700706.7 840096.7 729666.6 1422127 842617.8 955495.2 715356.6 1437450.6 758861.2 987651.6 1116979.5 929487.3 991340.2 811676.1 1254378.2 1041950.9 119352.3 0 0 0 789517.3 798721 1080500.3 1045030.4 753666.8 1595752.1 1501589.4 1226506.7 1645352.5 1255701.6 1060502.6 1478037.2 971473.7 913706.8 2438297.9 783672.1 1159743.6 933966.3 914015.3 945031.8 0 0 637025.3 781477.9 752580.9 1383982 797640.8 821562.6 864456.7 911371 958077.2 925969.1 966696.1 1015022.3 1465964.1 896562.4 857467.1 722658 730018.5 808982.6 630762.9 627464.1 593345.2 0 721188.2 167.9865_84.7 C03311 Thien-2-ylacetonitrile M+2Na-H Unique NA 167.9865 84.7 4 167.9937_28.3 0 0 0 0 0 0 0 0 0 0 3081130.2 1350047.3 0 0 2981183.1 0 0 0 0 0 0 9015455.7 0 8662209.1 0 0 0 2941810.6 0 0 0 0 0 2657267.7 0 12677998.1 0 2029674.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2499735.3 0 0 6607129.1 0 0 10116641.3 0 0 6210197.4 2504329.3 5256586.8 0 3309873.1 0 0 0 0 822288.7 0 0 0 3569434.7 0 0 0 0 0 0 0 0 0 8755410.4 0 14186900.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3297143.5 0 0 0 0 0 0 1919445.3 0 0 0 0 0 0 0 0 0 1825378.1 0 0 9990668.4 0 0 0 0 5755807.1 2842238.7 0 0 0 0 0 0 1238131.4 0 0 0 0 0 0 0 0 0 1985069.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5395372.5 0 0 0 0 0 3019525.6 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 2638575.2 1212953.4 0 0 11796602.9 0 2463711.3 0 0 0 0 0 4085820.8 0 8421137.8 0 0 0 0 0 0 0 0 2760578.9 0 0 0 0 0 0 2165595.2 0 0 0 0 0 0 0 0 0 0 0 0 0 167.9937_28.3 C14437 2-Mercaptobenzothiazole;Captax M+H Unique InChIKey=YXIWHUQXZSMYRE-UHFFFAOYSA-N 167.9937 28.3 3 167.9986_17.1 565241 139424.6 255833.4 114034.2 135764.1 100682.6 121650.7 122795.6 92487.7 288390.7 595332.5 132368.8 175965.3 188336.6 137654.8 1290651.4 70144.7 1253357.8 101949.5 144932.9 153222 43104.2 96439.5 31218.7 80152.4 113065.6 23219 71937 86818.6 125000.6 162048.9 99340.7 112477.8 60560.9 200951.3 93662.1 72172.8 80454.9 212195.9 90694.3 108419.3 102720.7 14862.1 126834.7 147897.7 66031.4 127569.3 0 98452.9 68967.4 107732.5 298784.7 0 0 612858.2 269827.2 100973 95483.5 246212.8 192496.4 141311.5 179897.1 210565.6 72902.3 199101 90393.5 152218.5 304787.5 134502.2 132187.6 170257.4 96147.5 58117.8 189978.8 465876.2 0 400098.3 125238.3 167112.7 163578.3 74881.1 98471.8 153746.2 257263.1 0 134625.8 114910.1 0 222685.2 150639.2 18565.3 175200.9 67284.2 139852.5 105214.8 197605.2 103733.7 146075.6 0 280686 137506.1 147769.1 146824.3 143228 108369.4 189010.7 143134 89246.9 108376.6 116724.9 162958 80857.1 100155.6 115533 65643.1 55274.5 117950.6 99232.7 88567 91160.6 99337.3 1577707.8 100260.7 78344.5 164524.1 79383.1 164467.7 835816.9 129987.1 516760.6 109207.9 81786.7 101792.5 130703.1 114098.1 56017 31654.8 190657.8 126194.8 138651.7 82360.5 139787.2 158209.1 133279.3 60688.8 91168.4 273570.3 219567.9 103395.5 146726.4 142004.4 133842.2 103833.1 130686.9 108228.3 123094.7 109121.9 123343.7 138308.5 136989.8 133123.9 115605.3 100245.8 115478.3 109873.3 132170 126216.6 131984.4 90583.6 127078.9 115017.1 110091.3 139479.4 240533.1 91802.8 125132.1 152614.8 139248.8 125985.6 410733.1 141234.5 306263.2 125725.1 107080.2 123410.4 252010.4 134409.6 101024.7 133906.1 135845.7 99175.4 97665.4 72255.3 87338.5 625221.5 102229.5 1980156.4 135811.7 127166.6 151160.1 0 131783.5 121128.4 98283.2 140413.4 71900.7 121870.5 91886.9 107930.8 103437.9 96447.9 96895.5 173489.8 110836.9 115155.3 833467.3 129030.7 125084.9 132512.8 118775.3 126728.1 138237.2 0 0 131479.7 119567.9 85046.8 120135.2 102704 816431.5 223279.7 109663.3 77769.9 119093.4 151275 85469.8 137943.6 84404.5 59313 74698.5 90513.4 131959.5 127893.5 151402.8 0 0 1626040.4 167.9986_17.1 C08372;C16182 Dimethyl trisulfide;DMTS;beta-2356-Tetrachloro-14-cyclohexanediol M+ACN+H;M+2ACN+2H Multiple InChIKey=YWHLKYXPLRWGSE-UHFFFAOYSA-N;NA 167.9986 17.1 4;4 167.9986_294.8 2626314.1 2108588.4 1580048.9 1124150.5 1923812.3 2533825.5 2033870.6 2090780.6 3366682.7 2925315 2805225.5 1817192.6 2938301 2066675.1 2441672.3 1952895.2 1941158.6 3362580.8 2599475.3 4842761.3 2124082.6 1915894.7 1954855.1 2242019.7 2243707 1141898.6 635819.7 1820466.9 3134307.1 1798963.1 1856065 1806420.7 1874920.3 1815977.9 3085902.6 1949227.7 1991871.6 1650145.1 1824793.1 2362747.5 1789539.3 1795456.5 1872981.5 1715634.8 1850864.2 1786474 1825527.3 1654886.5 1116254.6 1148110.9 922577.9 1590815.7 0 0 1157628.9 1542901.1 1966092.2 1782532.9 1697131.2 2668300.4 1936730 1812379.7 3128758.7 2746233.5 2488376.4 2716544.1 1827763.6 4469967 2078449.5 1919597.7 2029223.5 2064071.3 2541812.2 2741798 2743213.3 0 1474024.8 1456791.7 1759114.4 2260175.6 2078102.8 1804830.8 1985858.6 1588837.5 1579539.3 1945596.8 1870258.5 2083776.6 1418704 1640438.6 1460344.1 1631906.6 2177460.1 1760909.4 1745177.7 2239079 3307966.1 941168.2 520614.5 576605.2 211226.4 1349736.8 954636.2 2117955 3337877.7 3609534.6 3199722.8 1756451.8 1957119.8 1930692.2 3531408.5 1647459 3154657.3 2534620.4 1972405 1752820.7 2458230 1952485.4 1942591.6 1747690.7 1686949.8 1722839.9 2815203.4 925737.2 1205796.9 2113861.2 1618114 1803771.2 1922407.7 2199595.4 1715946.2 1818125.6 1792124.7 2113107.8 1761490.3 1807069.1 1743529.2 2523339.5 2687747 1846202.9 1965957.5 1879460.1 2186248.1 1968610.3 1707657.7 3044438.3 2105301.5 1030227.2 1323561.3 1172835.6 3073004.8 1389412.8 2220841.2 1958963.7 4024783.7 1981455.7 2838486.2 2083635.9 3760666.1 2259247.1 1827119.7 2110964.6 3819873.4 1769595.4 2003644.5 2265241.8 2278808.8 1940048.5 2475325.8 2716450.7 1815787 2139413.7 3051081.9 1751496.9 1397207.6 1465101.1 1587842.2 1902119.2 1673271.9 1586323.5 1522036.5 1599459.9 1466388.5 1585394.1 1548716 1541010.9 1782080.6 1971683.4 1571114 2087932.5 1454634.7 1515844.1 1325447.2 1789247.2 1277499.6 1303174.7 992210.2 1214838.1 1055740.6 3788075.4 0 1101770.5 1775640.9 2860173.2 2186454.5 2250037.2 2084622.4 2293467.2 1803310.4 2024776.9 1880734 1944007.6 3581717.2 2079593.4 2041600.2 1864011.1 1665006.9 1907788.7 1540133 1653440.4 1369188.6 2067525.3 0 0 1628951.7 1377855.7 1173512.3 1564358.7 1655843.9 1754637 1306797.3 1587958.2 1385267.4 2538006.6 2588004.6 1035825.8 1365958.8 1578769.8 1799524.1 1511773.8 1667424.2 2592698 1423259 1695171.5 1210093.9 0 1168815.5 167.9986_294.8 C08372;C16182 Dimethyl trisulfide;DMTS;beta-2356-Tetrachloro-14-cyclohexanediol M+ACN+H;M+2ACN+2H Multiple InChIKey=YWHLKYXPLRWGSE-UHFFFAOYSA-N;NA 167.9986 294.8 4;4 168.0099_110.4 22707232.1 48567788 42062335.2 43452117.1 26517174.8 24191764.7 24350288.4 25570044.4 24600070.1 23790661.7 24905078.2 24041976.2 24526522.6 22952578.3 23732798.5 22330410.6 22716126.8 24724902.8 23408236.3 24476782.5 23924233.7 22936931.9 22174523.8 24108132.8 23215084.9 44303036.8 44272832.1 23627104.7 23524304 22799285.2 24405368.6 22648839.3 24906384.6 24858709.1 23955388.4 25088512.2 25201460.6 25542917.2 24160256.3 17538166 19942818.4 19164289.9 21230627.2 21807771.9 22158652.9 23379170.6 24393255.7 23582501.3 36299735.9 36339806.2 54869894.6 48912785.5 51115245.1 18452403.8 24319535.8 23906547.1 24933351.3 24947245 23604590.1 24616099.8 24143010.3 24059353.6 24047386.6 24606499.6 25029858.9 25447064.8 24239760.4 24413015.1 24572052.1 24201403.1 23933602.4 21575794.8 23616890.5 22128888.9 49777913.5 50558247.1 22278301.6 22219683.9 23037473.7 23187750.9 23667110.8 24164377.2 24590134 24036173.5 23892278.2 23945920.5 23233387.8 21493727.3 22469040 22841652.5 22831820.6 23602384.8 23652714.3 21268596.2 22531326 23358922.6 23968902.1 39180216.7 40054305 42162474.7 52060404.3 40755132.2 43876975.5 22973412.4 23194633.7 23626808.6 23788999.9 22803536.8 22063270.6 21801979.6 22187955.5 21893983.6 23563215.2 23519504.5 23065632.8 23582451.3 24263462 23953531.4 24094341.6 21958515 22814477.6 21521312.8 21091308 38426953.3 23069517.1 23153546.9 25128106.8 23903917.1 22736369.7 24162557.6 22471484.4 22803194.2 24476034 23456458.8 23822750.9 22457463.7 24937594.5 24352775.1 23000682.8 25047789.8 24056774.6 24375836.1 25113486 24076068.6 24759861 24533752.1 48447663.4 45912320.1 51964156.1 47477255.9 52964795.3 26237156.7 23536217 23899137 23885888 22754815.3 25000525.8 23916758.4 23567509 22955249.9 25122472.6 24227374.4 24610556.1 22377869.9 23888882.3 25191855.8 22494344.8 25498453.4 24217417.8 24779420 26042571.9 24911330.9 25534805 51492634.7 29558908.3 24704645.3 23592679.7 23583370 24192395.7 22692776.3 24626036.3 23777091.5 20946581.6 26608094.1 21917031 24583219.2 24554631.1 23465875.7 24898294.9 22678198.9 22453127.4 22913742.5 23583322.2 21432521.7 20333044.6 21637708.5 41271568.1 30182391.7 53383120.1 52077767.5 43015675.2 41224010.9 21930049.2 23378522.8 24709986 24825561.1 25127689.4 21256709.3 20159945.9 20146698.4 21441932.8 21512348.3 21086814.9 23836589.7 22487437.6 22503938.2 23815883.9 24752414 22050852.8 25068550.1 23558541.7 25636640.8 54411725.1 51411326 22000757.3 24002330.6 23093199 25447479.8 24159355.5 24919333.1 23203835.1 23265161.8 23041789.8 22453373.7 22995374.5 24189225.2 24177365 25540804.3 24845872.9 24332787.5 24830144.3 24447599.2 24569640.6 32175979.9 31838379.6 36655612.3 25350942.9 168.0099_110.4 C04445 34-Dehydrothiomorpholine-3-carboxylate M+Na Multiple NA 168.0099 110.4 4 168.0099_294.2 6609262.1 8442955.4 7555388.6 6813272 4912651.9 5211211.9 5114852.4 4574911.7 5684052 5001334 5131810.6 5078135.9 4373978.8 5835146.8 4382084.7 4475411.4 6220550.7 5938398.6 5686020.4 4843929.2 5267734.8 4620657.3 5301322.4 5869628.5 4612923.5 7470620.2 7606021.5 4985845.4 5089713.5 6186019.2 5314136.6 6853498.5 4748642.6 6103434.5 6096147.9 6153624.4 6070020.6 6082064.7 5977679 5652023.9 5131944.3 5788348.3 5091554.3 5983445.5 6725293.6 6210769.5 7314618.1 6516801.5 7686680 7688511.8 7450997.1 3353952.6 4635453.5 6320110.7 3832059.9 6542940.6 6907992.3 5413067.7 6854546.4 5472225.2 6586724.2 5533981.1 5098489.2 6836301 6471231.5 6353310.4 6526426.2 6501075.2 5826826 7032149.6 6458306 6683242.3 6477252.2 6481803.6 2716520.4 3987744.3 6272287.8 6307000.3 6264632.6 6067739.6 6674022.1 5811679.7 5914998.4 6826501.5 6688802.8 6389119.5 6397888.6 6128501.3 5959347.1 6630533.9 6362523.8 6982151.4 6719712.8 6524575.5 6489568.2 6683516.6 6237882.4 5600766.9 4098101.5 5068069.4 3508920.6 5617319 3370365.1 6696118.5 4877830.3 6374329.9 6203608.1 6443851.3 5240470.9 5948998 5958392.1 5845139.5 6297266.3 6456982.6 5971355.8 6444506 3039014.2 4474884.1 6297439.1 6951248.9 6387024.8 6325302.9 6496596.6 4815457 6094307.1 6834368.9 6450347.6 7120986.1 7269205.6 6475381.8 5805044.5 6870026.2 6823969.2 6083930.2 7032802.7 6157651 6869145.1 5482250 6515898.2 5219778.9 6844733.2 6888496.5 6664792.8 6662051.9 7047477.4 5314862.3 3641072.6 5776089 4831546.9 4606419.2 3743342.4 7160606.3 6074961.9 7218916.9 6328815.3 7503745.3 6226894.9 4959450.1 7175350.4 6695027.9 6884200.6 6873025.3 7371643.8 6774055.5 6774881 5578410.7 6670770.7 6743512.4 6397054 6950559.9 5117811.8 6073722.7 6857811.2 6358817.2 7147173.5 7055940.8 6180368.9 5619065.4 6637324.7 3988199.1 6185088.9 5646249.8 5975603.1 5722965.2 6221457.8 5841029 6228493.6 4333738.8 4153164.7 5988605.8 6141464.9 6346602.9 5710422.8 5753428.2 5981067.7 4207216 5123675.6 4526444.1 5250543.7 4601060.8 4717837.6 3576140.8 7010250.6 6281959.9 6536006.7 6098954.6 6399386 6242156.7 6731411.3 6396412.9 6503391.4 6565775.5 6095418.8 6610920.4 4231494.4 6281817.3 6555904.3 4973397.8 6430449.7 6381797.8 5925154 6266604.4 1875908.7 5677383.3 6745966.8 6209445.7 4804171.5 5366195.7 5992730.1 5105106.4 5406804.5 6392381.7 6516208.6 5082691.6 6865148.3 7248215.6 6702783.7 6481549.5 6226433.3 4680009.9 6849120.1 6561217.2 6306978.1 5166537.1 6336699.2 5264728.5 6547419.9 168.0099_294.2 C04445 34-Dehydrothiomorpholine-3-carboxylate M+Na Multiple NA 168.0099 294.2 4 168.0162_109 125154470.3 414676505.3 354854348.5 362534666.1 218649117.4 201108207.5 202989696.8 209011739.1 202492645 198007685.8 205408433.5 205646893.4 198940083.2 191911088.3 195452660.3 191196969 191118945.5 194796150 192775081.9 193325839.1 196712670.6 186757883.2 181750943.1 193890465.7 186064775.7 379434189.8 369783754.9 191653170.9 192857302.4 180326501.2 204678514.6 189890022.7 204897603 202769545.8 194781549.8 212585423 198015750.3 198901737.2 200817425.9 138328305.7 156385393.1 159236249.5 167857499.7 175406675 186287264 191177277.4 204639558.6 195425029.3 307129468 308172456.3 460545525 370977463.4 496328925.3 492145938.4 193219814.7 189044369 198493057.9 193159501.2 183911245.1 197441036.1 195590255.3 184474808.5 193037189.8 199894977.7 193772937.2 199274411.4 194985138.2 198979208.2 197742508.8 203229029 196855196.7 192557284.7 192792297.7 190917793.1 360272571.1 352397657.7 185000935.1 180247556.8 188309060.5 183937079.9 192054354.2 194855576.9 190818525.9 190570427.9 192787031.2 194446751.8 193148371.3 191760403.9 190031802.6 188856716.3 180065514 180659028.3 191532500.3 167268337.3 183430982.2 192466599 186703488.8 307824691.8 290324911.9 316954610.3 420671825.1 330149465.7 329977095.7 189631008.7 193140484.7 177369803.4 188887320.4 186671365.3 185588097.5 192898494.5 191714193.1 195715629.4 193980762.3 198055825.9 192764317.7 198844152.3 194986451.1 197034413.3 186168444.1 184619166.7 186160381.9 197769288.8 183578215.1 321445653.5 185974408.6 186141574.7 180697169.8 186265226.8 198833000.4 196316582 189327555 181770997.1 201370048.8 184207885.7 190186507.5 187893537.5 196713964 195293779.2 197908590.4 202866567.7 199813004.7 188080562.9 202987137.6 197880977.7 203940853.7 192042828.5 336879480.9 359303039.9 567661974.9 402703033.5 444651695.9 213744529.1 186961765.6 193333360.2 182877728.1 183843341.8 189973084.4 206223364.9 198050015.9 190799676.1 191068403.3 199194292.4 201769515.1 200018961.5 193756772.4 199577158.5 195216338.6 181618624.3 200638188.1 193500533.2 213039880 213582883 208043898.6 443464568.6 212951684.3 200643360.9 189416837 207599566.5 186459483.8 198561568.1 202793930.9 179373047 188149898.6 184051559.2 187521236.6 202834562.3 182648161.1 191328033.7 195563144.9 194343203.9 212853005.5 190919132.4 177572474.2 182115299.1 190469857.3 207074677 332796930.2 254846342.7 454872394.6 458552506.3 364190252 352280684 208789392.5 185203866.1 206945838.4 209203940.8 199957636.8 171730357.3 161391320.3 163630168.5 177008662.7 172849483.5 158600636.4 184491508.4 192880246.1 189435260.8 178898992.4 192965840.2 173689911 197388107.6 191140600.4 197192409.4 440463709.3 422137010 181468148.7 195342782.7 189784476.2 194529909.9 196695751.7 199157415.6 199053046.2 182131383.7 200963081.2 197649152.1 171770372 202138668.1 207414134.1 207314932.1 195295314.8 192483810 201268251.7 191835784.7 205995096.7 286204572.2 268186777.9 313644404.8 185972813.8 168.0162_109 C01892;C18756 Asparagusate;Asparagusic acid;Phosmet M+NH4;M+H+NH4 Multiple InChIKey=AYGMEFRECNWRJC-UHFFFAOYSA-N;NA 168.0162 109 4;4 168.0162_294.5 61468350.6 75242285.2 68561701.5 69094154.4 60943474.3 55663511.1 44833491 49988131.7 49701380.5 45241518 50586448.8 60403835.7 54791938.5 49373909.8 55245828.7 61007433.7 55829854.4 61640674.8 51410505.6 51061393.8 61501595.4 45146073.9 50941874.5 45655294.3 50980649.9 71078530.8 71175802.8 44545324 45662194 45739231.9 56494925.4 51073552.3 63090496.1 63093492.2 65310934.2 57821128.8 57606222.1 62923328.3 63050777.1 49531986.1 55199047.5 56014166.3 51123605 51079450.5 63172938.9 56913114.9 45636247.1 63607797.7 71559634.4 70159968.3 66416225.1 68036287.5 64921188.1 57138580.9 57620226.5 57180533.2 63598012.1 63115408.7 59425954.9 60164572.1 58052945.8 57235707.1 59103974.6 61147351.7 59179917 59458473.5 58503118.1 64417696.5 60954009.5 57850580.3 61692998 62988996.8 60263801.5 57648075.3 54539873.8 53741246.5 58408928.5 52725201.2 58643674 55278564.3 60680189.6 49608329.5 32213332.5 62486682.8 64560279.3 61468325 63131821.9 38747592.3 57141716.9 63742964.4 58591435.6 69254918.1 68635691.2 58977521.6 64147550.4 58281630.4 62558790.7 47287734.9 49907129.6 46344862.5 56529641.7 54370955.4 40610711.7 62412585.6 56865308.6 57572138 56760912.7 56651421.4 58023897.8 56301844.6 56220461.4 56531647.6 57982184.9 44822138.8 56874059.6 58016486.8 59787423.9 60984740.8 58357265.1 61324902.5 58077801.1 58673585.9 61035732.8 55412237.5 61829063.7 60741965.8 35776093.7 68270054.5 68980610.8 65784407.5 66657456.5 44414595.2 66080962.6 65526987.4 66167868.5 63876247.6 69032536.3 44340871.5 65693287.5 64668156.2 64858375.9 46591861.7 41064030.6 67264921.2 65579839.3 63411447.2 59366910.1 42397507.7 58261752.5 61115343 60835770.8 41053087.9 65573500.4 67452401.4 61058560.7 67185072 65997979.3 63844474.1 44494237.6 64512488.3 63653111.2 65575970.5 65414357.3 42506410 41045161.2 57756003.1 63008034.6 66399354.9 64121685.7 65389482.7 63320389.1 62763993.5 67575925 59170834.6 76534034.2 65740161.4 61021316.6 56424303 60936785.8 55700350.9 56026813.6 56125302.5 40337301.8 56258226.4 57496178.4 55556853.5 55890327.1 60930044.5 54162245.5 58471811 56887565.5 55831117.1 56117849.4 55962470.9 56469439.3 55685985.4 52418016.4 37388198.7 53671012.3 58808967.2 57473797.4 56668354.2 61625167.2 62402990 59243840.4 59070743.8 60479855.6 58716701.7 62246281.8 59860423 58067305.5 59394043.8 62861948.8 58199105.8 59731714.5 59943896.9 60524224.2 58396767.8 59881792.7 59735217.5 58750391.1 58760360.5 39037361 54816378.2 57989345.6 59972040.2 58096532.3 59374124 45746577 45284365.7 37077213.8 30827111.4 60120620.8 60600751.5 68791332.8 70805884.8 64721903.2 61516222 66809290.9 63229272.4 64855586.8 64114075.1 61980031.6 56977719.2 44155467.4 43436055.5 52680658.6 168.0162_294.5 C01892;C18756 Asparagusate;Asparagusic acid;Phosmet M+NH4;M+H+NH4 Multiple InChIKey=AYGMEFRECNWRJC-UHFFFAOYSA-N;NA 168.0162 294.5 4;4 168.0373_26.8 0 21814215.7 57663129.8 57900224 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 71234846.6 68655203.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 61567529.4 66434210.9 27881616.4 27502983 65025891.8 68248043.8 0 2889104.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 67791038.6 63091182.4 0 2091148.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 64273611.8 62966586.5 29636708 21530356.7 65319229.3 64580571.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 61422947.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 68981471.4 71055380.8 35274545 25707468.1 70798272.7 55913128.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 74261502.6 57036570 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 63822861.3 74614946.1 26550013.1 33612199.2 69944068.8 66388344.9 0 0 0 0 0 0 7571619.2 4248742.1 0 0 0 0 0 0 0 0 0 0 0 0 67249394.1 60863084.5 0 0 11167838.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 67188483.7 66521315.7 31538395.4 0 168.0373_26.8 C01010 Urea-1-carboxylate;Allophanate;Allophanic acid M+ACN+Na Unique NA 168.0373 26.8 4 168.049_82.2 1182326.4 2217304.7 1486653.9 1963633.1 1159582.8 1561108.2 0 0 1466512.4 0 5119834.2 0 1107233.9 0 1611887.8 1475648.2 1577682.3 1531495.5 2278157 1695026.8 1375827.5 1519101.3 1196252.2 2756462.8 1976151 1410084.7 1430640.9 1794390.8 1988942.6 5894632.7 1480031.9 0 2569702.7 1649762.8 2458743.9 2392021.6 2882604.6 2046281.5 1524190.6 1287286.1 1313891.3 1950537.3 1850357 1741352.3 1456043 1893071.5 1535581.9 1844346.7 1444438.3 12754637.1 1619801.2 3028264 1261232 2592671.1 154677.6 576623.4 554719.9 641808.2 807389.9 182538.7 3118752.1 7265863.9 1336195.9 908364.6 1649908.5 1353005.4 3873561.4 1100801.6 2360973.9 2314042.9 6039818.1 0 1778999.6 4868838.7 898966.4 933857.7 1312849.4 3544914.4 1459853.6 2235936.9 3135672.8 1606052.3 3649014.6 500492.4 2875977.3 4871643.6 2898221.7 1616274.3 1901214.4 376089.2 2690721.4 2082745.6 0 4632869.7 2641483.5 2443097.9 2256307.3 319676.9 561855 1589049.1 946754 13989.5 1896327.4 1921364.5 1498324.8 520748.3 1626367.3 1532438.3 2008192.4 2943735.6 4048098 1694241.4 5547585.4 1043598 7865648.5 3631411.1 4047933.7 3151111 2856656.5 2977697.6 765167.4 4590162.2 3314141.3 56758.8 2110323.5 1292058.9 3904143.4 2313251.9 3833172.2 532843 953343.9 2619210.8 2274294.6 2170496.3 921203.9 3421068 819480.9 0 2745745.9 1260192.7 0 6553403.1 67017.7 13075 762002.8 4575194.3 1144569.4 1068352.8 2459021.1 771791 938706 0 777234.7 2888435.5 1388904 1138381.4 627874.6 348634.6 357169 2944567.9 3153224.7 972494.5 1549112.3 1709589.7 6134739.9 2330628.7 1493565.2 1422768.6 6590980.2 1088410.8 1778115 784747.5 3612981.1 955006.8 0 2520838.2 4133958.1 3572233.7 1925046.7 4775616.6 3140013 868652.9 1216915.7 1722290.9 935967.3 1628195.6 2385887.5 0 3924990.7 3940291.1 4747685.9 1629695.6 1263672.6 2639096.2 4092369 4133913.7 609545.8 822578.3 2143998.2 2889037.6 58029.2 858410.2 891145 764192.5 2635866.2 1022838.9 1816983.9 730592.6 2571174.6 4962082.1 2050172.6 2521231.8 2107102.7 3569758.8 1485430.9 2475112.9 3110341.3 3779056.2 2385627.8 3258561.9 845714.3 4271968.5 1666416.2 970503.1 1532047.8 2137275 7655750 452127.1 1701352.9 1709621.2 5325677.3 1173357.7 2379727.1 1868769.9 0 2279258.7 625512.3 1655745.3 5412691.3 1468675 1735762.2 5415516.3 427204.1 0 0 462804 0 168.049_82.2 C02989;C15998;C15999 L-Methionine S-oxide;L-Methionine (R)-S-oxide;L-Methionine (S)-S-oxide M_[+3];M_[+3];M_[+3] Multiple NA;NA;NA 168.049 82.2 2;2;2 168.0652_104.9 727252.3 544956.5 0 358028 999789.4 604766.9 565497.4 617780.1 460972.9 488114.7 1377738.7 927102.1 544758.4 564610.3 783593.6 459500.1 751664.8 955006.6 560209.8 434485.8 431150.1 957921.8 660235 408553.9 658799.5 560600.2 600625.4 857765.4 991742 2320500.8 550818.8 989761.3 492066.8 381363 576854.9 324375.4 607119 746262.9 551178.2 484602.5 641459.2 776533.7 457968.1 556022 650541.7 1251601.6 310888.2 543997.2 531880.8 501603.8 460317.9 1046908 0 0 545778.1 1101806.9 641328.3 508941.1 950498.8 657782.2 297799.7 511731.5 651080.7 1087641.8 1049197.9 476484.3 472514.5 338155.6 795495.4 854356.6 452015.4 345532.5 538117.7 397341.8 695943.7 429089.1 307638 662934.6 620042.8 418839.3 421819.4 630663.4 2025553.1 702070.8 461836.7 427224.6 750494.4 816871.6 496432.5 619543.1 1328675.4 782124.1 683100.3 893400.7 1072957.5 467065 399569.3 1162963.9 155208.8 0 1248064.1 481526.4 1371092.7 294252.7 723775.8 618931.4 716856.6 568641 682869 682440.9 596327.8 994130.4 716237.7 589172.4 541136.2 358483.4 506329.6 695374.5 459802.6 506881 1116357 503594.3 513875.9 1928285.9 642517.9 422796.6 644937.5 672150.1 871899 505929 869570.7 504484.8 719898.6 510458.3 737589.3 836982 772182.6 1368507.6 764639.5 568210.7 353742.1 869633.1 682101.5 362272 314865.2 515831.7 126553.7 181713.7 103786.4 404282 1346717.9 841641.5 477958 846638.6 920076.1 563329.7 703367 679101.4 812893.3 1201365.5 813831.6 433157.6 961228.1 550323.2 93118.6 657769 692937.1 125607.1 1222025.8 506439.1 392534.3 234635.8 410001.8 775469.2 1113735.8 647681.7 817622.9 689228.3 556391.6 920157.6 708448.7 492954.5 615809.8 417937.6 950899.7 1160021 1097909.2 700313.8 450636.2 160110.6 391203 555878.5 409591.7 261790.6 794696.6 912892.4 842613.7 765258.8 1178170.2 991509 1197821.2 376438.1 839720.3 875846.5 444782.1 711816.8 680916.6 697310.1 938035.6 770915 335379 555119.8 1189121.5 726874 928461.8 639979.1 441884.7 283795.1 1199661.5 862133.4 487916.7 427456.5 2015046.3 794514.9 736944.7 988516.2 1025028.6 473877.3 851744.8 604022.9 764955 243764 348346 828262 736832.3 836436.1 604157.6 435621.4 305977.7 325055.1 441485.3 976799.4 511202.3 449831.4 685606.3 132919.6 591129 168.0652_104.9 C00250;C03493;C03986;C05831;C06051;C12323;C14170;C14171 Pyridoxal;D-4-Hydroxyphenylglycine;(alphaR)-alpha-Amino-4-hydroxybenzeneacetic acid;3-Hydroxy-4-methylanthranilate;3-Methoxyanthranilate;3-Methoxyanthranilic acid;Isopyridoxal;L-4-Hydroxyphenylglycine;p-Aminosalicylic acid methyl ester;Orthoform;Orthocaine M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=RADKZDMFGJYCBB-UHFFFAOYSA-N;NA;NA;NA;InChIKey=GNKXHPULSPWUAK-UHFFFAOYSA-N;NA;NA;NA 168.0652 104.9 3;3;3;3;3;3;3;3 168.0768_92.1 1561732.9 3914814.6 1801294.1 1799250.8 0 1481794.3 1411658.2 0 0 1396377.1 10115577.4 0 0 1490002.2 1433571.5 0 0 0 34304230.5 1270953.8 1894683.7 1476708 1301030.1 4326083 0 1813413.5 1918662.2 39757241 1584142.7 4717590.6 1524095.9 1414087.8 3994141.7 1490579.1 1579237.7 2554230.5 3240766.7 1454898.8 1484954.8 1587346.4 1523458.1 1464033.8 1412173.3 1506499.6 1328802.6 2188564 1414744.4 1600542.2 1683594.7 1706859.2 4601113.7 21258640.3 5678824.9 6598153.6 0 0 512851.6 20773.8 533546.6 5189725.6 0 7809103.6 0 1132677.4 1122147.7 351884.8 1167183.8 0 871824 201887.6 4215551.8 0 277261.1 1339896.5 8414892.3 9107314.4 233412.1 1074282.7 6181339.9 1526384.6 25076055.6 434976.8 2890211.7 1115730.5 273616.4 758302.7 0 785556.4 6400858.4 365882.5 447259.2 9062306.2 1318216.4 0 1369284.2 1293840.7 1047139.3 1931221.2 2488807.1 18285066.7 12108840.5 2634494.2 2200764.7 0 94051.7 0 0 0 0 1460542 153901.3 0 0 0 11341606.6 62673.6 24065628.2 8848964.4 5878.2 0 0 22222747.6 0 1106803.5 573503.7 0 2417264.1 0 5478619.5 1018860.6 0 16646161.6 932780.1 0 0 21547341.4 0 3193208 291225.2 697763.5 852317 126015 481512.7 0 724214.1 1278326.2 4532432.4 5659203.6 23136009.2 9537702 4390963.8 0 1424065.8 10879372.9 166303.3 56400.1 0 0 35012.7 0 0 245595 7843829.8 0 5580113.6 812853.6 432126.9 65264.6 29578562.1 21656349.8 0 0 0 3081566 0 7534404 11551496.4 73625.4 0 0 32906934.3 1294910.5 0 469049.8 2307711.8 144906.5 0 32991.1 152710.3 662306.7 3939451.1 94094.4 137999.7 781356.8 99573.6 994989 3483935.6 2775295.9 9181871.9 15451565.3 3052064.3 2077998.7 1436831.3 498442.1 891156.1 209350.1 7549953.5 1037682.8 104027.4 15829552.7 6485685.2 913024.9 954392.7 168296.7 1230309.2 507388.5 260253.4 369236.9 1197319.8 1402452.4 0 3151905.6 3441343.3 3006234 1534583.8 1278878 28132215.7 1264380.9 931422.8 441201.5 0 1472045.2 0 1518865.7 4126170.8 699311.8 726857.1 2247558.7 24454765 2872396.1 640087.5 476871.3 191059.9 1523941.3 1658817.7 10415156.2 0 168.0768_92.1 C16396;C16397 24-Diamino-6-nitrotoluene;26-Diamino-4-nitrotoluene M+H;M+H Multiple NA;NA 168.0768 92.1 3;3 168.093_46.4 13092840.7 14580781.6 10489848.1 10874747.9 19556719.4 13281613 12625947.4 14108137 17793536.5 12170822.2 12967281.2 11597421.5 12337891.5 14436209.6 12745383.3 10739797.4 12218738.9 21821904.8 12399309.2 14329743.8 12031926.7 15353756.9 12091641.6 11270864.1 12701401.4 11477243.2 11076869 10268859 15825210.9 13841301 14535305.4 13745092.1 14998666 9925347.9 21359111 13236664.9 12994872.1 12666090.2 14465088.6 13759725 13597487.3 12455829.6 13609972.2 12121458.3 11239009.4 14897190.3 12814382.8 12247051.1 10279089.7 10236984.1 15065672.7 15978235.9 12786370.2 13077815.9 12400293.5 12016976.1 11840646.9 12756492.8 12613422.6 15300019.2 17565939.4 20146496.6 12972496.7 12619148.9 16275425.2 18738456.6 14674034.3 13784145.7 13313784.5 17457986.2 17600164 14525304.9 12187767.3 11178619.1 12509727.2 12082681.1 12151506.4 14797455.3 12326253.7 12681925 10309934 12758762.6 17442772.4 9791478.6 12715215.5 14469774.7 11914010 10623737.1 15560051.2 11743879.3 14041179 9518318.9 11972147.7 9098216.1 11775076.8 12257774.2 14285623.9 9904250.4 10002438.1 15562391 14702637.8 11239186.2 10863605.4 16889897.1 11937443.5 9508763.1 14739861.7 11911332.8 11623214.3 15166269.8 16126272.8 11975308.5 17187091.7 14049193.9 12520842.1 10796670.2 18030909.5 13117085.4 11291737.2 12071784 13454946.4 17475702.3 13155497.2 11085038 13024100.6 11899164 22736362.3 12271219.6 9625291.3 12979338.3 12244871 13464917.7 16045955 13799571.4 12174820.5 11116712.2 12770601.1 0 11802062 11044940.2 14487997.8 11556849.3 14250143.7 11209873.2 14692180.4 14743561.9 14242702 14699396.1 18416262.5 14922405.8 15571941.4 5495523.8 11097674.7 9658009.7 14659314.9 12350722.3 11942363 13454127.3 12630333.8 13659319.8 13486121.6 15541304.4 9496676 15299283.6 15501860.6 19346165.5 12592630.9 12768482.7 15024124.2 11522187 12326585.6 12541963.9 14181086.4 13766570.4 6963974.7 13370969.1 12454267.6 14641748.4 13146628.1 16025815.5 17771372.1 13628220.4 12310428.3 14688416.2 15785627.4 15777597 15215207.6 10232153.7 11270482.1 13271988.1 12049826.9 14677915.8 14286029.6 18041512.4 13328749.5 12948157 15191331.5 13786888 15356047.5 15822592 11005169.4 11006140.6 13190378.7 13928306.9 13459493.2 13880382.8 16384881.4 17729596.5 14844518.9 12813211.6 11091566 12473214.5 14673827.6 17013094.4 18264848.8 12223694.2 16782339.4 11970359.9 9238106.5 13834150.4 15086854.6 15043397.1 11319338.3 11394914.1 13655324.9 15671170.8 12921339 16460513.5 14371212.6 13403576.6 12751621.1 12375869.8 9643672.3 14721479.8 4827188 11597662 12366028.3 13791802.9 14269131.9 16213989.6 15503998.1 16711565.7 12749486.4 10639380.1 10014057.8 13832854.1 10452392.4 168.093_46.4 C02057 Phenylalanine;alpha-Amino-beta-phenylpropionic acid M_[+3] Unique NA 168.093 46.4 1 168.102_28.3 16196231.3 2753927.9 13655918.2 18226806.3 210600.1 1308459.9 1310990.6 2523294 1259086 1869784 534085.1 1558570.5 1185657.5 1013696.4 506860.2 913907.7 292431.7 599692.1 1261723.5 4555927.4 1456982.6 733840 1083573.9 1290429.5 1342570.4 20488990 15507889.9 4586252.4 1005012.8 4666576.3 316891.8 1234650.5 1613139.6 1458297.8 8256696.1 1488349.3 1339159.8 1351262.5 1635617.9 960372.8 1392496.9 1367217.4 335645.2 272651.1 1978080.4 1095865 641047.4 709310.3 19897827.6 15199021 2715322.4 2426568.2 7862360.9 11031774.7 2951275.6 1784461.1 1054765.4 1148421.7 2282348.5 1731502.6 628423.4 1118929 1998698.2 2429293.7 699147.6 190048.4 3668044.8 812413.1 3410411 438443.1 780494.2 301185.7 1344426.8 205911.1 15022217 16235758.7 215155.9 1209101.1 1175636.2 1678395.7 10956308.3 1196049.7 111688.3 166662.8 1999666.2 4086296 1893701.9 587008.5 2006750.1 919209.4 797855.6 6815784.6 1805118.6 3566438.4 152945.3 976377.2 456239.3 26535160.3 19715789.8 2748322 2694650.2 21647939.5 14996019.5 2382524 1803911.8 2738033.8 696676.5 1785221.3 967367.6 559230.2 1059243.5 3572967 1404346.4 673324.2 1009017 2549085.7 2384571.3 789118.7 1683652.7 1703705.1 519977.5 636707.5 863813.7 23296499.9 524527.8 2106406.5 455764.4 931646.1 1810913.1 584288.7 1800230.2 19653910.9 1988501.6 3631352.2 1825044.7 5137448 541971.2 522624.3 1564871 978428.7 1665927.3 2682884 506837 2035972.4 1311445 2053526.6 12996891.9 14122974.5 3212163.7 1621410.1 12083736.2 13724752.9 0 14415249.3 8203994.7 0 832123.8 297173.3 0 802420.8 25772.1 1528738 0 1007094.1 2946752.4 8472886.4 620888.2 452741.7 1651419.3 0 0 704565.3 79158.2 20980908.1 15364390.2 0 1088656.2 1427218.6 1365244.1 8922644.9 14785003.7 1135358.2 851553.3 0 3030428.7 1612934.2 1941372.9 1376772 1082451.4 0 1590055 964366.8 936930.7 3142697.6 686235.9 6795056 14093316.1 10431234.7 2649229.3 2781200.2 12638994.9 18863814 598284.9 1298273.6 1392435.8 692475.8 1972575.9 1792471 998606.5 1176142.7 3379674 3304207.4 1433346.4 972868.4 1033369.1 1425228.7 968993.6 663053.8 793156.6 1897192.1 767759.9 1923058 14268730.5 13050335.6 2375741.4 1479231.6 1145891.6 918823.9 2383131.2 1660441.9 650000.8 1516757.1 763584.5 2892812.1 559190.7 1556607.5 1316003.9 971648.3 1508166.7 1671839.1 1895265.5 1110157.4 609408.8 13810280.4 16959093.7 3056930.5 26152458.2 168.102_28.3 C05587;C05587;C05587;C05587;C05587;C05587;C05587;C05587;C05587 3-Methoxytyramine;Ethinamate;Phenylephrine;Metaraminol;1-(3-Pyridinyl)-14-butanediol;(-)-Sympatol;(-)-Synephrine;(R)-Synephrine;25-Dihydrophenylalanine;L-25-Dihydrophenylalanine;Synephrine;(-)-Synephrine;1-(4-Hydroxyphenyl)-2-(methylamino)ethanol;Epinine;Deoxyepinephrine M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=DIVQKHQLANKJQO-UHFFFAOYSA-N;InChIKey=DIVQKHQLANKJQO-UHFFFAOYSA-N;InChIKey=DIVQKHQLANKJQO-UHFFFAOYSA-N;InChIKey=DIVQKHQLANKJQO-UHFFFAOYSA-N;InChIKey=DIVQKHQLANKJQO-UHFFFAOYSA-N;InChIKey=DIVQKHQLANKJQO-UHFFFAOYSA-N;InChIKey=DIVQKHQLANKJQO-UHFFFAOYSA-N;InChIKey=DIVQKHQLANKJQO-UHFFFAOYSA-N;InChIKey=DIVQKHQLANKJQO-UHFFFAOYSA-N 168.102 28.3 1;1;1;1;1;1;1;1;1 168.1129_30.6 0 0 1351426.6 1779165.8 0 0 0 6466964.6 0 0 0 0 0 0 0 0 1826784.1 0 0 0 0 0 0 1384661.2 0 1922130.5 2224632.5 0 0 0 3053839 7924368.3 0 0 0 0 2468736.3 0 0 0 0 0 0 0 0 0 0 0 0 1221716.9 0 0 2738696.3 0 0 0 0 3684442.5 0 0 0 4128349.7 0 0 0 0 0 0 0 0 3770156.5 0 0 0 8149817.2 1436860.4 0 0 0 0 3428636.5 0 0 0 0 0 0 297301.4 0 0 0 0 0 0 0 0 0 1065633.8 1976503.4 0 0 1482635.2 2160176.6 1690147.5 0 0 0 0 0 0 0 0 0 0 0 0 2242493.7 0 0 0 0 0 0 2410667.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1660228.7 6814443.5 0 0 1810705.3 901219.2 0 0 0 0 1121202.6 7108160.6 4982363.5 0 0 0 2381241.8 0 0 0 0 0 0 2685486.9 0 0 0 4419528.8 1251982.4 0 0 0 0 0 0 0 0 4963541.4 0 0 0 0 0 0 0 3527189 0 0 0 0 0 0 0 0 1436876.3 0 0 0 0 0 0 849557.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1570291.2 4290941 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3710823.2 0 0 0 1541671.8 2861918.9 0 0 168.1129_30.6 C10916 2-Dimethylamino-56-dimethylpyrimidin-4-ol;2-(Dimethylamino)-56-dimethyl-1H-pyrimidin-4-one M+H Unique NA 168.1129 30.6 3 168.1231_109.2 598454.2 1908916.9 609403.5 1081158.9 573100.6 192487.1 518638 1665620.2 441179.4 513175 190553.6 326576.7 360157.2 418801.2 282577.9 285163.3 817858.8 816742.4 741353.5 453406.2 215769.8 308787.8 161388.7 643716.3 291626.2 1427490.9 391096.6 1095989 732700.7 142946.7 415294.7 156593 413856.9 157803.5 606874.3 322352 360559.3 364531.7 580722.8 198112.5 471364.5 264366.1 305258.3 700397.2 592170.4 288818.9 345016.6 698401.7 1780947.2 63715.3 234204.3 894006 537206.8 3380342 392854.2 400800.1 318338.2 385207.3 314336.1 437029.5 531684.5 403211.8 798892 391187.2 494527.3 379075.8 507710.8 365435.1 446275.8 330225.4 498068.7 460131.2 456534.8 706846.9 855741.9 241390.3 542188.5 616354 408539.9 354337.5 504646.6 319502.6 696345.4 522960.2 488131.7 402118.7 439403.7 524180.9 402451.3 418386.6 440659.2 463182.2 519549.9 414711.3 507145.3 428011.3 421103.9 468038.8 768236.9 688580.6 1557768.2 1726386.9 784767.2 502665.2 587589.2 734311.8 689086.7 521520.3 294043.1 58268.9 557974.8 317455.2 327263.1 453086.3 165560.2 301672.3 161349.8 388872.3 549614.7 220923.7 554647.7 226764.3 1027301.1 2071007.4 392668.2 334552 1280.3 544493.5 399411.4 619003.2 289955.3 595062.4 536755.1 651677.6 715801.4 332344.9 521080.6 91888.8 610819.3 631617.4 438333.7 312166.5 488778.9 790991.5 678430.5 313847.6 283011.9 1177321.3 0 0 420714.3 1029257.7 416667.3 371612.6 414631.6 0 430955.2 518831.5 500825.1 157866.9 197988.1 1506676.9 840701.6 129428.5 154529.6 329956.1 685776.6 1532081.6 301562.7 439945.3 369753.1 609575.4 660134.3 979335.6 506243.6 596956.4 187492.5 622627.8 71944.4 644167.9 722150.1 421060.6 630814.3 504581.9 485932.3 841425.2 379025.2 383940.5 474668.1 631426.3 146548.5 1447458.3 340615.5 1669205.2 580321 1092043.4 232282.8 464046.9 148091.5 879260.9 556640.8 343263.2 215847 0 727099.5 0 12216.2 635016.9 585951.4 819091.2 402186.2 0 464139.5 853482 528772.8 383387 0 355773.2 341554.9 602378.8 588770.9 506462.6 1196784.2 1514425.4 1045088.5 842295.6 263785.7 529335.7 501888.4 782005 1104909.3 269343 600399.7 424771.4 784671 349926.5 399420.5 308135.8 207776.2 1328526.5 28722.1 542933.7 839811.1 1364609 762869.8 122970.9 428366.7 168.1231_109.2 C00114;C17253;C18755;C19097 Choline;Bilineurine;9-Methylthiononanaldoxime;Pebulate;Vernolate M+ACN+Na;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple InChIKey=OEYIOHPDSNJKLS-UHFFFAOYSA-N;NA;NA;NA 168.1231 109.2 4;4;4;4 168.5127_121.2 5163030.5 5307512.1 8142926.3 8093604 4215944.3 3061275.3 3547948.9 4778004.4 3912231.3 3796826.7 4346699.3 4165609.8 4061826.1 3844805.6 2727398 3641904.9 2878892.6 3676957.1 4022916.3 3692292.3 3251897.2 4146771.9 2680013.1 4693047 3584096.9 7191576.3 7345657.9 3966324.6 4643160 3589763.3 3929670.2 3619177.9 4185824.5 5619217 4899612.4 4249158 4182901.7 3383532.3 4212014.4 2261302.2 2726780.8 2108743.4 2251291.3 3778126 4041962.4 4198055.6 3730541.7 3547383.2 6820450.1 7030907.8 9040305.9 9837357.8 8971737.5 10164621.4 3986803.3 4032244.7 3122436.8 4227561.1 3528505.6 3939455 4028502.9 3498333 3403055.2 3948445.9 3839740.2 3406631.7 3992030.6 4050248.2 3590755 3729000.7 3821022.3 3525049.7 3606701.3 3385266 7036939.1 7663505 3687098.6 4010513.1 3796158.1 3751860.2 3971588.2 4257366.3 4198299.9 4024035.6 3759827.8 3574116.3 4087006.2 3474007.3 3863950.8 3967245.5 3295856.7 3721423.2 4069091.9 3448320.3 3999691.5 3710900 3951164.9 6195167.9 4412281 6556452.7 4837340.4 7631957.3 5873111.1 3210869.6 2608122.5 4567745.1 4055708.7 4379218.9 3997572.4 2654321.6 3489706.6 4451759.8 3827604.6 4272538.1 4206152.1 3653306.3 4534233.1 3023242.4 3515268.7 3867322.3 3675017.6 3636738.6 4347180.9 8789418.8 3853395.1 3510775.2 4531901.1 3346231.7 4129907.1 4092019.9 3650880 3889409.9 3848996.1 3661640.7 3236927.3 4219057.4 3496255.1 4447659.5 2836767 4534520.1 3625119.1 4044022.8 3532621 3489978 4377913.6 4709323.5 9086818 9432375.9 8093065.9 9495640.6 4278814.6 1640734.3 3055478.2 3797222.1 4373244 4163496 3985478.5 3427865.1 3377969.6 3514992.3 3700314.4 1771700.6 2813682.7 4219167.1 3506308.7 4883699.9 3603102.1 4233481.7 2601277.4 3456681.8 4187171.8 3858314 4522737 9657271.1 5350214.8 4611435.4 4394194.6 4497545.4 4424223 4362246.4 5128129.1 4406064.9 4484609.8 4287306.1 4159394.8 4201461.7 4503537.8 3669766.9 4552276.9 4154737.4 4276118.7 4774742.5 4390690.9 3377735.7 3664367.8 3136256.7 8250366.6 6230069.1 7777423 10623509 7016754.1 6931368.2 3268880.2 3582169.9 5090200.2 4735319 3721570.5 3837202.8 4153435.7 3428956.7 3404629.2 3681659 3630419.1 4019831.6 5091585.7 4687391.6 4487003.5 4357659.4 4511236.8 4636101.8 3110750.6 4824724.9 9753072.4 2925941.6 3682707.8 4623746.8 4506292.3 4521921.3 3922493.7 3319352.6 4900651.9 3332547.5 3074645 4457638.2 4237918 3413481.7 2686697.9 2187201.9 3609827.9 4105329.8 4463619.7 2857124.8 3426250.8 2823121.7 5947402.4 6333821.2 3668970.8 168.5127_121.2 - - - - - 168.5127 121.2 4 168.9196_17.6 342332.4 153546.4 149625.2 1403583.7 94394.4 1453374.4 1115156.8 828348.5 83992.6 104955.5 1045875.5 69924.2 61912.9 93984.8 75076.3 80045.8 0 46907.3 121534.4 1444105 90740.6 77357.1 1017928 0 36724 63510 99609.4 1144123.2 89642.9 71965.1 0 0 45408.8 70221.3 72526.7 41324.2 0 33848.8 0 0 32663.8 50075 94254.1 52317.7 91865.2 68810.7 0 0 60206.1 0 118450.9 140011.4 122012.4 1045361.2 1031517.8 110879.2 84196.8 809554.5 936428.4 656104.8 87307 113294.7 105430.9 74849.8 71091.8 107224.6 0 747107.3 93901.4 109768.4 55336.1 59363.4 73864.6 74052.8 76268.6 1590950.1 120198.8 96572.6 611974 59985.3 96487.8 514005.9 86616 665021 64570.4 61266.6 87085.1 65721.6 100041.3 46380.4 91256.5 986811.7 53811.6 57767.1 73858.7 0 46435.1 2425486.1 59059.5 37495.9 135938.1 836495 0 184246.7 0 1228138 148091.7 139465 149659 165620.4 175632.7 142770 163095.7 140435.9 125764.3 124975.5 134407 130991.6 137842.3 139596 143366.7 185760.3 0 1024538.6 144339.9 0 175614.3 158101 130293.4 150610.1 116795.7 129337 132245 158231.7 457333.8 132443.5 134739.7 251883.6 144899.6 99483.3 143746.7 127183.2 153566.6 125950.7 123109 764346.4 3004806.4 186677.7 182020 145984.9 0 54601.8 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C05528 3-Sulfopyruvate;3-Sulfopyruvic acid M+H Unique InChIKey=BUTHMSUEBYPMKJ-UHFFFAOYSA-N 168.9805 113 3 169.0089_110.2 25132496.4 55025023.4 47145720.6 47924062.2 28511951.9 24471307.2 26063751.8 28913681.5 26615651.7 25048347.4 26688507.7 25976159.4 24948407.1 25484478.9 24829398.7 24304719.5 24280244.3 25688656.1 24286288.8 25541096.5 25723536.5 24621107.4 22612322.4 23653362.6 23656534.1 47803762 47797466.1 25622018.8 24704718.6 23410993.2 27075646.9 24044220.3 27046055.7 26355738.5 25307157.9 26505182.9 26346028.2 25869783.2 26657021.5 17528039.7 20097758.6 20742990.7 21642192.7 21147416.6 24825253.5 24516849 26536016.4 25493785.2 40442214.8 37238680.9 64752059.7 67376474.4 20686267.4 54331690.9 24789734.8 25192271.7 26684714 26328811.5 24698705.3 26086067.8 25530587.3 25060379.8 25080253 26468575.5 25660273.5 26084087.5 24800940.8 25973636.5 26610963.8 26764866.9 26484212.9 25356339.5 25278375.1 24960489.2 58142759.6 44933853.6 23484484.2 25285195.2 24829849.3 25130808.7 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6084881.1 6020732.2 5374488.2 6579843.5 6566107 6522378 5255615.3 6667906.4 6636122.8 6349306.6 5066476.6 3841206.5 4256126.9 6262031.2 6547677.7 6326286.6 6549188 6473454.1 5104586.8 5199106.4 6290381.7 5358385.8 6360427 5667427.3 7622994.8 6203901.7 6713167.2 6844693.1 6797044.3 5487281.9 6462276.7 6757831.6 5959247 4893194.8 6508923.2 6708403.5 169.0089_296.4 - - - - - 169.0089 296.4 4 169.0171_293.5 2877216.4 3716187.6 3800379.2 3928247.4 3260143.8 2865621.1 2968851.1 3066296.3 2943581.7 3449629.7 3449261.6 3052349.1 3432348 2934459 3096659.6 3118110.8 3234954.2 3766650.7 2950545.2 3079932.9 3269835.1 3327317.9 3181859.6 2354474.5 3012607.2 2282816.3 4215834.2 3135583.2 3517478.1 3163301.5 3166383.5 2662180.7 3662575.2 3343391.7 3553172.1 3196059.4 3298767.8 3058175.5 3172406.3 2763139 3278444.2 3219327.1 2776630.9 2322145.2 3418202.2 3538783.9 3938976.3 2339976.9 3077394.8 3920908.4 3044957.3 3781748.6 3602895 3061846.4 3476584.7 2466437.5 3749082 3574557.1 3544849.1 3284004.6 2513848.8 3467491.6 3540942.3 3549838.9 2527634.8 2911511.1 2268886.1 3365850.6 2878740.2 3784905.1 3532005.2 3467589.5 3659690.7 3527895.7 3413771.6 3158636.8 3336983.7 3117732.1 3358203.9 3030166.3 3129436.5 3298206.1 3535242.4 2688268.6 3239977.4 3248242 2443543 3133673.3 2625761.2 3490974.4 2634456.5 3612531.4 3935646.8 3204368.2 3430299.3 2767649.3 2375406.4 3252567.3 2970331 2985797.6 2235026.8 2978411.2 2863750.3 3132037.5 3106418.6 3086856.3 2933438.4 3074859 3181711.8 3255660.5 3227141.2 2999313.9 2971549.6 3166738.5 2613377.1 3461970.2 3365667.9 3557526.6 2762267.7 3517123.3 2946151.4 3286232.8 2569372.5 3277956.8 3432609.5 2544629.2 3433111.7 3711405.4 3550808.2 3251531.5 3241008.4 3176655.8 3691851.2 2217438.3 3613505.5 3412241.8 3520001 1994820 3426097 3670899.4 3831530.7 3843564.8 3067734.7 3613824.8 3773983.4 3215344.8 3040239.3 2538384.3 3419615.1 2300772.2 3768874.1 3840408.2 3494241.1 2592228.8 2936700.8 3752000.7 3704518.5 2328855 2516032.2 3557754.1 3317065.8 3674839.3 3228977 3531032.8 3196535.5 2448674.9 3292726.3 3726775.5 3140972.6 3485648.4 3596596.9 3250510.8 3878381.2 3427078.8 3582851 2660324.8 3464489.8 3561263.2 3086251.9 2835907.6 3202079.1 3566841.4 3313711.1 3359846.9 3404650.9 3001573.2 2701933.4 3117674.2 3074583.2 3260687.2 3256751 3197847.5 2838513.7 2727975.7 3217563.8 3295330.3 2441194.3 2602386.5 3083428.9 3359105.5 3308698.6 3070845.5 3423490.6 2697530.9 3344932 2574709.9 3019782.5 3358223.4 3457559.8 3609643.2 3575153.5 3235034.6 3657992.9 3244864.1 3272797.6 3564442.9 3594849.4 3249377.4 2792004.3 3427726.6 3012689.1 2489563.5 3276257.1 3080824.3 3290430.8 2724152.4 3375240.4 3523183 3322448.6 3384668.3 3185670.3 3052304.4 3255410.3 3085586.3 3497601 2818423.6 1871504.3 3642932.8 2426995.1 2606722.8 3271417.2 1851279.6 3261441.4 2399185.7 3367359.8 3308155.6 3307794.4 169.0171_293.5 C13841 Zoxazolamine M+H Unique NA 169.0171 293.5 3 169.018_111.5 13991108.8 30644209.3 27085633.7 25239393.6 15815851.4 14812776.6 14512771.3 17606367.3 13597843.4 15273369.6 13652740.6 16151461 15131744.8 15275569.1 11890071.9 16590984.9 16167753.1 11232217.8 16739940.7 16205442 14277625.9 16834394 15891348.3 15160666.2 13986812.7 27943430.4 27958325.5 14911098.8 15628042.6 14503525.5 15276792.2 16375677.3 16180392.3 16247871.5 13976008.7 16298203.9 14722627.2 15919210.1 16138107.1 13624676.6 13778843.9 11854816.9 13180109.4 14272913.4 14017738.5 14981695 14831926.8 14532127.2 22380535.5 22884540.8 34974523.3 24715464.7 13740246.1 37467717.6 15885208.8 15539225.7 15732575.3 16097110.7 15228174.8 14835548.5 15037470.2 14787840.2 15862935.2 15310624.5 17410278.2 16082136.7 14813401.8 16220753.8 15315989.2 15117467.2 15117120.7 14494672.4 14885275.5 15409810.1 30380377 29533376.2 12870145 14499995.5 13823352.4 14651654.6 13939028.2 14882682.5 16536321.2 15695090 14771862.2 14729388.2 14869074.4 14512733.1 15859315.5 11741332.2 14793977.2 16132150.1 15500899 15225928.9 15581381.6 11983725.3 15218990.7 24123487.1 23346267.5 30215470.3 34032578.2 23343452 28746498.5 14685506.7 17420655.5 14887908.6 15437648.9 15342235.3 15455761.8 16667617.8 13665678.4 15402802.8 16625071.4 15887568.6 17077016.3 14469118.9 13884343.4 13803209.9 13910256.3 15334981.6 15662182.7 15543150.7 14583409.2 21852509.1 14660041.1 14705854.4 15403012.8 14227113.7 15249242 15968780.3 14524188.1 14637258.9 14233544.2 14503487.5 15148946.3 14605464 15919788.8 13445440.2 14493035.4 16129595.9 15721835 14407056.7 15813406 11812343.7 17130811.8 17252803.8 28666412.3 27217391.4 34100278.5 30519796.1 12787518.6 16358005.8 13216445.1 16242152.5 16499480.6 7844537.2 18260042.5 20370520.4 14541240.9 16422010.2 8510671.9 16259224.2 12565602.7 17559534.4 18537900.4 20015664.2 14647475.4 14785816.1 17226836.6 17692256.5 17400687.2 17881249.5 13685409.9 14290642.2 19230489.5 14550889.5 16937581.5 14357694.4 18918285.2 14464145.5 17690439.5 18152274.3 16378135.7 17413716.9 15564380.2 20848997 15364143.5 15539446.9 16802392.3 13563967.8 18116125.6 16753226.4 14163526.2 14583891.1 16934314.4 13189493.6 30793133.9 19401411.1 32086696.7 36133618.4 27917702.3 21453364.6 18045948.4 17454186.2 15090609.9 17463458.8 16379377.3 15302268.5 12324254.3 12815127.5 14567791.1 17045443.2 11442384.7 15770548.6 16978102.8 15881850.8 12621562.4 15206388.7 17141180.9 13681289.9 15771639.7 9410510.4 32746311.9 18640637.1 14661252.6 17017482.5 16212924.5 15426920.5 11811053.3 15187416.8 15493572.7 14519677.6 15726445 17143007.9 9327938.9 16672015.9 16330769.6 15966473.2 16076992.9 15957778.4 15853790.9 15059885.4 17273354.4 23082253.1 20268325.8 25791153.9 15411542.8 169.018_111.5 C18379;C18858 Calcium propionate;Fluroxypyr M+H-H2O;M+2ACN+2H Multiple NA;NA 169.018 111.5 4;4 169.0269_62.5 3137625.4 0 2960326.5 3407802.7 4404954.3 2685388.9 3806664.8 2544887.4 2278004.7 2820777.3 2155588.5 2742448 3103044.9 3987708.8 2100109.4 3096053.2 3757142.5 2830612 2691836.9 2744859.9 2608802.7 3367070.7 3967147.4 2870341.8 2632344.1 0 0 3686024.2 4600404.6 3968639.3 2844040 3150829.7 2666865 3776873.6 4921854.7 3960055.5 3313605 2950578.3 2678330.8 2170347.8 3882224.9 3044493.4 3680089.4 4532138 4406450.3 6659047.3 5525979 4983664.7 2829106.3 0 5096012.5 0 0 2929199.3 1839305.2 3450417 5668956.1 3600147 4320854.8 3324081.5 3658348.1 3446487.1 4431160.4 3912553.8 4150282.1 2866516.3 2967316.2 2182465.5 3594219.8 3292255.7 3302090.3 2006298.4 3157471 2794182.9 2783657.5 3012791.8 4079052.7 3758155.9 2568856.6 3200087.1 5189424.1 3690069.6 5355209.2 4412611.2 3580174.6 2532087.5 3864581.5 2903972.8 2960016.8 3779791.9 6980468.2 2382335.5 4312418.1 4545308.5 3913981 2721417.5 4251742.8 0 2506016.2 0 0 2084357 2468223.3 0 2949074.9 2380008.9 3554689.4 3131166.5 3875430.6 3919181.6 5331031.4 2212916.4 2226649.4 3277088.6 3420491.5 4002310.1 4275897.3 4589743.6 3338483.2 3844370.3 4056082.2 3989682.1 3929681.7 0 2970443.9 4186539 0 3094592.8 3753741.6 2723468 3408383.8 3880849.1 2877103.7 3959344 5100241.4 3914468.3 3399868.4 0 1878831.4 6392648.2 2686257.9 2386490.5 3580120.9 4151420.3 2733280.3 3110654.6 2591285.3 1296466.6 4426179.5 2552199.7 3640995.5 1396197.8 3962189.3 2268380.7 3112907.5 1812714.2 3231130.6 3270181.1 3048463.9 3666387.5 4479542.2 4560845.2 2882902.7 2830739.1 3394607.3 3970589 4125850.6 4170119.1 2755052.1 4555293.8 2782073.9 3522057.7 4036381.3 3369035.9 4539401.2 2136442 2956299.7 3723554.7 2582966.2 3918277.4 4080287.8 4074851.5 1949891.7 3204681.1 2897782.9 3597090.6 2071621.5 3733352.1 4296037.4 5177801.7 2451941.5 1327525.5 4213303.4 5021096.7 4773027.6 3456198 4955501.9 0 0 0 0 4201524.2 2234542.2 4255630.2 4950596.2 4026751.6 5453468.5 3757576.7 4290397.1 4020414.1 2146318.1 3366167.2 3978986.9 4157254.6 2783578.9 3337859.1 2960109.3 3979876.1 3103070.3 2520152.2 3058336.1 3050879.2 2651096.5 0 3364577 5017318.8 4866847.9 0 4176033 3211078.3 3704732.4 1276814.6 3615648.1 2976919 0 2559441.1 1981861.2 3145414.8 2769046.1 4416831.4 3192731.1 3789486.5 1220121.9 0 4422852.7 0 2063003.1 169.0269_62.5 C02527;C03754 Butanoylphosphate;Butanoyl phosphate;2-Methylpropanoyl phosphate;2-Methylpropionyl phosphate M+H;M+H Multiple NA;NA 169.0269 62.5 3;3 169.0306_88.2 0 1391007.5 0 0 0 1249524.9 1528163.6 1203324.2 1699288.9 1693247.1 1450785.1 1403128.9 1215409.7 1388537.2 1284393.8 1174516 1278514.6 1279046.9 1935598.5 1535321.2 1271530.2 1351240 1497623.8 1225432.8 1383242.7 0 0 1150957.7 1232008.7 1170932.8 1365371.3 1047173 1236429.3 979542.5 0 1217586.7 2660155.8 1144747.3 0 1147030.3 0 1190856.9 5273632.5 1367289.8 1449642.7 0 0 0 1191033.6 0 0 0 0 0 0 0 0 0 0 1548808.5 838135.7 0 0 694259.2 0 0 0 0 598119.3 0 0 981652.9 1312882.8 1051241.9 0 0 0 0 0 1450086.6 0 0 0 0 729763.8 0 0 703340.5 0 0 0 0 0 0 0 0 2677606.9 0 0 0 0 0 0 0 0 0 0 0 913832.8 0 0 980500.4 0 1062969 0 0 0 3590755.7 904447.9 0 831072 2436614.5 0 0 0 0 0 0 903667.2 0 840467.8 0 0 0 0 861925.3 767807.5 0 0 0 0 0 1751815.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 834738.4 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 3224748.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.0306_88.2 C01185;C03657;C06986;C07933;C09060;C09305;C10335;C11072;C14093;C17018 Nicotinate D-ribonucleotide;beta-Nicotinate D-ribonucleotide;Nicotinate ribonucleotide;Nicotinic acid ribonucleotide;14-Dihydroxy-2-naphthoate;14-Dihydroxy-2-naphthoic acid;Spirodilactone;Dantrolene sodium anhydrous;Angelicin;Isopsoralen;Psoralen;Ficusin;Droserone;THTA;2-Tetrahydrothiopheneacetic acid;12-Dihydroxy-8-carboxynaphthalene;78-Dihydroxy-1-naphthalenecarboxylic acid;14-Dihydroxy-6-naphthoate M+2H;M+H-2H2O;M+H-2H2O;M+2H;M+H-H2O;M+H-H2O;M+H-2H2O;M+Na;M+H-2H2O;M+H-2H2O Multiple InChIKey=OGCWVIVNTBZPBW-BHRXDNSCSA-N;NA;NA;NA;InChIKey=XDROKJSWHURZGO-UHFFFAOYSA-N;InChIKey=ZCCUUQDIBDJBTK-UHFFFAOYSA-N;NA;NA;NA;NA 169.0306 88.2 4;4;4;4;4;4;4;4;4;4 169.0357_64.8 40803904.9 22571689.7 32526963.8 25638277 64360530 45418897.7 44734241.3 78433328.1 48366936.3 70423455.7 44659601.3 69403321.3 72551344.3 61002758.1 55640607.2 47822486 59350773.9 72377204.7 58620925 60467768.6 64855233.1 62094290.8 40123956.1 49790354.6 37944476.1 31081093.9 27117865.3 56512874.4 69526783.9 32413050.1 62361758.4 56211335.2 37646128.7 61371956 51720101.4 46021377.3 53015231.3 40600557.2 63181238.7 67231748.6 36693888.1 55991269.6 47519445 53657032.3 87619652.8 46425753.1 53182687.3 58893545.1 29919198.3 28114192.7 27050295.3 21960137.7 28384865.7 34316534.1 58965747.1 57586479.7 54901423.7 49607267.2 50615832.6 67152555.9 59614278.8 66281866 61050812.3 72705924.7 61586002.8 45980488.4 41617605.8 57774825.7 44848210.3 49092976.8 61058507.5 48645729.8 58611084.3 44051405.8 32361109.1 22788590.4 52904436.9 67984609.4 72311762.5 43607675.1 65384238.1 56248601.2 46353634.9 36435767.9 57865554.5 50895199 56268352.7 74231106.7 65810746.9 60302087.7 34270946 63621181.6 39465004.9 37842687.9 34305836.8 65305687.3 58224706.6 24125372.2 24391280.9 24387862.2 24701536.2 27632498.4 28872483.4 43954443.1 55216888.8 53436429.1 53531609.2 57337822.6 36209745.5 55816649.9 65137851.4 52267040.2 78216517.5 64100472.7 51441414.5 73759249.5 57263200.1 78454268.2 52022653 53233878.6 62355217 53616546.7 53339473.7 25910872.1 43289111.3 48182907.7 37197246.4 63135285.1 59445877.6 71607067.2 48857726.3 54604111.1 48850423.9 39072296.7 49592475.6 62699257.3 50579477.1 10343840.8 52703958.1 48423617.2 68102684.1 74120452 59866986.8 58293042.8 56920193.3 39123918.1 27174283.1 30904771.8 30352718.6 32477975.1 35676872.5 21754193.8 71313712.1 50935166.1 31902517.3 33038848.7 33679543.3 79711390.6 70018577.9 48327556 59328072.9 60320791.7 54864430.6 44668283.6 41429502 57847356.3 36298461.2 49106143.3 45570980.2 32242692.7 53622472.3 53584577.9 55601875 34807769.3 24021634.4 57685948.8 62652654.5 51811360.1 60118855 58683965.8 48110958.6 61534216.6 52245881.5 55014781.3 60923758.5 60837472.8 59626009.8 49841952.6 73627926.8 41576137.2 55664346.3 62673187.3 87007380.3 59454601.7 58405712.1 66374378.5 26826030.3 21309133.9 23725277.2 29432489.9 29553616.1 30726434.3 69227818.8 46852640 47217503.8 57878056.8 55055065.8 51447304.6 62864596.2 39162831 44121296.7 44371354.3 54599557.8 50545509 59215908.2 53634683 62562513.1 84753926.6 59313341.9 45062040.6 64174431.6 55815511.8 32677945.3 25331058.4 61780818.3 62235304.1 49382186.2 54671254.5 56893497.6 60719843.1 89501003.3 51717779.7 65244400.9 55290435.7 17318402.8 45690694.8 65884301.7 61989885.3 48200396 47028731.1 43199532.3 40586758.1 69850646.2 27957945.1 26585172.5 25828571.5 41377114.3 169.0357_64.8 C00366 Urate;Uric acid M+H Unique InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-N 169.0357 64.8 1 169.0457_108.7 30896694.9 305615921 244717877.2 251690118.4 20704265.1 16652330.7 17360053.9 19535695.9 17209825.1 20534839.3 19716476.3 20049375.3 14846105.1 17121000.2 18266021.2 14117807.7 18692711.8 23264615.1 28535032.6 19701346.8 16349399.5 21570191.4 17620071.4 17438666.3 17237749.9 308176792.8 311424055.1 23396409.4 35255474.5 16150069.9 14442225.7 19019393.3 22486061.2 16725371.6 22877430.3 22645677.9 23199428.7 22997926.5 29175427.7 19475393 24675621.3 22187500.5 19189704.5 14864329.6 27106628.4 24437501.6 32008193 25960321.4 245061190.5 249293225.7 389132821.8 366211514.8 292184827.8 353294117.4 17544359 14124790.5 20767572.8 23212112.1 15243983.4 16882427.7 26020804.6 14061344.9 19789844.5 17673444.7 27803936.5 20317737.6 18444859.8 14092392.6 16575968.2 22012088.4 12915907.6 20217843.5 18945987.3 19747253.5 322213775.7 311829910.7 18734572.3 25529764 26121782.7 22996258.3 29750549.9 26557984.8 32297644.3 21522479.1 22568566 24657334.4 22475177.9 24246516.5 22028726.1 13330113 22996742.6 25837142.7 17909947.1 17522988.9 20212625.2 26745736.1 24693607.9 193612700.7 198051925.5 301369764 336700461.2 219776474.2 251950652.3 20051064.5 29144567.9 26148046.6 23486723 24176763 20471406.6 31234280 24489082.4 35347471.1 26031854.2 25773231.7 26491376.1 23514159.6 19323077.8 18729488.5 20691054.5 17860074.5 24395245.8 25723755 24946018.9 216527440.2 23888984.5 33764933.9 30883635.5 26919664.4 21930048.6 28439187.4 21250182.2 25538150.2 27514975.3 40758274.8 20059429 24892364.2 24528467.5 20491544.7 17819781 28688222 24897209.3 25569408.5 27611883.2 24337789.8 31217297.4 56645233.8 409257281.3 361737353.8 349499357.6 271352740.8 146738068.5 95442486.6 12641762.2 22000912.2 14751375 11461272.2 10430164.9 7065919.2 14134716.5 19935806.2 15140152 21172962.9 14035394.1 17831849.7 22476231.1 31843349.2 13746662.4 17944396.5 29141378.1 18779509.1 18992992.1 24707536.3 19881622.3 356329012.1 170455588 31899381.9 26187345.3 37346880.6 30860629.2 31584679.1 23959918.6 29596174.1 18856628.2 28115386.5 33504287.3 24701582.6 43553529.7 27297614.3 41824007.5 23858241.8 44142540.2 25129123.3 28567855.6 34425215.3 38077482.7 25146490.3 327800683.4 197773351.6 448156134.3 327661053.6 282870804.5 259157789.6 18999342.5 9984089.2 16344039.6 22311292.6 13464012.7 12527334.9 18900382 13142270.7 24533871.2 22242298.8 4181765.8 22207298.9 20188606.8 17472445.9 16404461.6 19768612.2 16525430.2 19035641.3 23328533.3 20913207.6 349458755.4 330004301.2 17278264.1 27600057.7 19298558.1 23228050 13000399.8 32570056.8 21509578.7 35115467.5 19727838.9 13446796.1 10645605.6 11285546.2 24991138.1 33456483.7 17136728.9 14618462.5 23364176.2 19345781.3 25731121.1 225335723.6 208879074.8 266301110.6 30302265.1 169.0457_108.7 - - - - - 169.0457 108.7 4 169.0584_78.4 447565295.4 200720038.4 255319796.6 246529308.3 392283555 414102320.9 418027177.6 402572707.1 430684203.1 220197138 332792900.6 440030269.6 366983990.6 373159245.4 422877337.7 389466224 359148462.9 432729126.8 372778349.7 418433815.4 414285310.3 455869906.2 373505618.3 374445943.4 443501947.9 256237363.9 245830155.4 386536201.8 483775629.6 297534364.7 397199164.6 381586299.8 348967737.3 355363972.8 460770791.8 340727425.8 352810911.4 460516625.4 438003496.9 383102248.8 362017315.1 401313373 392789889.9 394585848.2 399947303.1 465844797.3 412655100.7 376701398.4 215169407.7 213190520.3 208046303.5 225313123.3 307069924.8 314457500.5 377043065.3 367376767.1 372327007.7 371297536.1 374805761.2 412072906.9 471468980.4 342625996.3 423018377.3 366214831.1 489973888.4 480922451.6 399404395.5 392946049.3 403181658.3 477451855 280207392.8 385411952 387499630.8 449000099.2 282017502.4 293517690.6 371557578.1 443007755.8 404044334.8 421252764.2 361804367.4 468321466.7 627807491.2 349730823.7 378916713.1 371022115.6 371599948.6 383709787.6 438832001.5 332547700.1 443888663.3 314737838.9 346118471.6 406347809.5 326163049.8 394833806.2 395052051.7 232525190.4 222531957.1 217706444.5 204578436 230724665.8 220585715.6 407900747.1 413922319.7 380797536.7 405991796.3 364251737.6 386637044.7 442874902.1 463275793.9 419616919.8 484527308.2 438859674.4 387751923.1 344595273.4 350103950.4 306908952.2 356736339.6 350401636 369533095.9 396704117.7 363651688 224915062.8 382489785.2 347996504.3 654037137.6 358183483.3 299959383.8 385004175.2 341150626.8 320049428.1 428586646.8 422504061.7 350040034.2 325111403.4 374460529.1 385089363.7 392346346.6 409107826.1 401508251.1 387509480.9 396316788.5 348315931.1 445614167.5 527078393.2 358101499.2 368449387.5 315360379.1 225671942.4 410191419.9 122529593.3 368703459.6 283553288.1 388408510.1 295989811.6 349584889.3 319774572 291217759.2 418591978.9 379312831.2 405322915.7 299275240 355046249.8 367355434.7 577352795.6 373179603.9 385471019.6 386245968.2 425189899 378437684 413171503.7 408076935.3 341827794 163966737.1 352997763.1 379922530.3 492378456.8 368628219.5 458138917.9 414127314.1 367399883.3 375695111.6 384614243.7 392480457.2 375325041.3 427854408 392903197.2 438232951.6 367729572.9 405794939.2 387893378.6 399669864.2 399478990.2 417919659.3 421566180.7 355557642.4 240382591.8 227750768.3 205327408 242866802.8 238306261 440693456.7 333009316.5 440454145.2 472338719.4 440889949.4 455183855.5 460087329 330682334.3 399566424.1 411895504.6 392352149.1 451659488.5 401657032.5 440356735.5 453220849.9 415442328.1 384237694.5 441694030.1 433361590.7 461684875.6 276060534 279988517.1 389281619 428989659.5 385224106.6 341324739.7 341265124.2 417221519.4 404230617.7 366076105.4 383525189.6 305852782.2 491951668.2 382172723.8 375356513.5 429272107.2 322864120.3 391103309.8 356638211.1 378716589.4 370779550.5 218725205.3 212469879.2 189611779.7 354753565.3 169.0584_78.4 C00303 Glutamine;2-Aminoglutaramic acid M+Na Unique NA 169.0584 78.4 1 169.0803_73.4 50649669.6 0 713017.9 500729.4 4589498.2 0 2610103.9 0 0 0 3897757.1 462468.5 1351735.7 0 0 0 0 2017127.1 9327651.9 0 0 0 0 2490357.9 0 0 0 13890715.7 356283.8 4019710.4 0 0 2895832.1 1222679.8 0 0 653648.6 0 0 1337556.1 2619915.7 0 1429494.1 5686166.5 6701311.8 6575454.1 7834489.4 6661259.5 2678309.1 1984134.6 2976705.3 2095468.2 218945.1 0 2929967 2331212.3 1814126.7 0 378654.9 4285399.3 2009093.4 3147058.5 3170099.2 4517999.4 3661031.4 1177141 4443424.8 1793475.1 5865548.9 3384513.6 4111853.5 1675930.9 1968240 4767380 238584.3 0 4057351 7574630.8 10041892.7 2870962.8 1783438.6 3263229.7 4798779.2 2581614.3 6692647.2 3347879.2 2648477.9 3973624.6 3524737.1 4874013 2443279.8 0 753745 3402541.4 4906217.6 1634964.7 3764513.3 0 0 1286794 0 1911236.5 1801139.6 0 1984971.3 2258699.2 2009299.8 1956039.7 2092068.6 2491752.6 2705652.7 2458449.1 2271517.1 2626825.1 2010889.3 2199190.4 2649271.4 2763073.1 2356093.8 2365135.7 2403752.3 2892766.4 2063225 0 2688864.5 2486660.9 1817782.7 1838527.8 2598907 2281919.8 2489075.1 2270395.7 2315726.1 2343315.4 2488084.1 2289305.3 2196247 5924144.5 1959416.1 2511734.9 1781208.8 2410699.2 2700264.2 2583455.3 3164186.2 2345872.5 66165939.1 0 3054721.5 1780306.6 413972.2 0 4330279.2 1969457.9 1470824.5 0 3427623.6 1339051.1 1552068.3 3962101.4 4386009.1 3074285.9 2996792.4 4207850.8 4540930.3 5445216.1 376351.3 1107284.9 3709176 5963490.1 1595946.5 5764148.2 2586943 1477692.6 0 6428336.5 7183359.4 2618913.1 3147937 3526348.5 8408158.7 2323589.6 0 4341857.8 9259105.9 3711142.3 256981.1 2231486.1 2629995.2 6779488.4 6612432.9 4383864.5 1705372.5 2973278.5 3966291.9 3106088 2911269.8 524708.4 0 0 0 2043005.1 3563285.6 3294803.1 6499484.4 3167810.4 3128451.9 2769054.2 5450562.6 6055138.5 4329774.6 1940630.2 2646554.6 3576000.1 3003094 3195314 3399475.2 0 5417046.7 2835037.8 3480053.6 3157934.3 4094834.5 2496099.4 5182384.2 3340640.2 5046122.5 9075710.4 1650721.8 3988604.3 1985076.1 3244921.1 2130347.3 5005850.8 2153853.5 1149240 3377633.3 0 4572033 3480789 3422657.2 4874627 2322022.4 0 0 0 5024274.3 169.0803_73.4 C01716;C09165;C09588;C09589;C09613;C09670;C10505;C10699;C16582;C16584;C19895 Ketoprofen;Chalepensin;3-(alphaalpha-Dimethylallyl)psoralen;Mecambrine;()-Mecambroline;Pukateine;Xylopine;(R)-4-Methoxydalbergione;Japonine;2-Hydroxyfelbamate;p-Hydroxyfelbamate;4-Methoxyflavanone M+2ACN+2H;M+2ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+2ACN+2H;M+ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H Multiple InChIKey=DKYWVDODHFEZIM-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;InChIKey=VTXNIAJKDLEHGX-UHFFFAOYNA-N;InChIKey=PXBZEVLDFAKFLV-UHFFFAOYNA-N;NA 169.0803 73.4 4;4;4;4;4;4;4;4;4;4;4 169.0849_48.4 12751857 4058594.7 3522058 4207569 7235858.7 5037572.3 4602956.4 574587.5 0 1644382.3 0 0 2921623.1 2061682.3 0 1319505.1 619217.8 0 0 1859272.2 791499.1 654040.5 3547187.6 555049.6 1404675.7 0 87882.6 1857050.3 6145917.7 6449101.3 1836085.1 4105376.3 1578833.1 4543908.6 2303324.6 2704059.4 17678581.9 778373.8 1559888.6 3258900.5 8616494.7 146927.6 1802392 7161382.9 7459835.4 5438182.2 9126953.5 11540072.9 490278.4 748555.1 10384494.6 8361882.6 6962393.9 6000309.9 2486214.9 1725796 2279228.7 1954587.1 2794320.6 2610635 3631396.5 13124775.8 1717458.1 1061731 4845921.6 3541877.3 9020756.8 1309523.1 2834283.1 4740787.1 2219795.4 1295949.1 1423178.1 3408359 4411952.7 1441583.4 2732429.7 4067054.6 1500129.7 2250290.4 2225266.8 1946037.7 3386285.8 2077434.9 1897056.1 10295063.9 1956309.1 760093.1 2645849.4 5610845.2 1174033.4 1657399.5 3580863.1 1002657.3 898083.1 1082090.3 7522099.8 111420.4 5971279.5 3171731 3618962.6 1224702 1389355.3 0 3787448.7 2625311.1 3129588.6 8063528.1 2509364.8 5864815.9 3058935.8 9096074.3 2309218.8 4179951.5 2529586.7 1739225.7 2039428.5 1635322.3 1265440.4 1039379.8 2613989.9 4854401.8 1554019.5 2802181.2 2216074.4 1179016.4 450008.5 1437823.5 7168068.8 2065479.2 1542695.9 7725286.7 4220795.8 2481680.8 1641422.5 8720615.7 1617231.8 0 4135190 12204991.5 5567677.9 697516.8 5196168.1 4682692.3 3231309.6 2097063.3 3482278.3 0 8650054.9 3097338.9 5459581.4 0 2996252.1 0 2685666.3 0 1309589.1 6681712.5 3239943 1576381.1 594842.7 2709166.3 1952723.9 3606130.9 5324191.3 2859341.2 2602766.8 2146228.5 4233252.4 2148384.3 2601442.2 635191.2 4560266.3 12802623.3 1612391 2653112.8 3002856.7 1280507.9 923654.8 2841748.2 2856464.8 2142585.3 1128749.3 5333586.5 12412503.1 9553674.3 3237248.5 1118232.2 2528195.4 2606421.1 1346015.4 9713485.2 1632677.7 12106426.6 5499727.2 5718073.1 2702429.7 1358867.1 4454008.3 5048936 41094858.4 2162174.9 3397083.4 2628458 2649772.4 2764046.8 2957684.8 2672744 2586468.3 2866787 2661102.6 3259228.7 2894652.5 2439788.1 3011076.6 2644223.5 3694600.8 2542487.7 3336282.3 2811525.7 2467365.3 3322248.6 2951302.1 2616197.7 2653524.8 3006522.9 2702899.1 2729746.1 2624546 4393789.2 2540969.3 3133458.7 2479857.5 3048067.4 1813891 2697776.7 2362610 2834671.4 2494963.9 2801742.8 4307663.3 2299476.2 2472912.3 2482143.3 2480692.3 2714211.1 2690016.5 169.0849_48.4 C06459;C16250 N-Trimethyl-2-aminoethylphosphonate;2-Trimethylaminoethylphosphonate;MTIC M+H;M+H Multiple NA;NA 169.0849 48.4 3;3 169.086_226.3 1133145.9 2361801.7 1926755 1986122.6 1256203.8 1295797.9 1596773.1 1829106.8 1203249.9 1357338.4 1351353.5 1730172.9 512859.7 759936.6 873554.9 1059637.8 1110972.7 1364269.1 1150135.8 937769.8 1322065.7 1295590.9 1000306.7 1437138.6 977060.4 735693.5 605786.4 891054.4 1019061.7 777633.1 1415914 1605239.4 1121249.2 908188.7 1902521.5 1323781.9 1555211.5 1436623.6 1474509.8 1411128 1131526.9 843507.5 1525780.6 697666.7 658836.3 1405546.7 0 1292656.5 1513647 1385593.2 0 2257935.2 0 0 900868 1458157.5 860359.4 1558216.3 560985.1 1253699.2 1424670.8 1566495.5 1820869.4 977793 1522498.9 1067110.7 2018504.3 1585071.2 1273205.8 998731.5 1425007 816129.7 1851113.6 930796.2 1427661.6 1095585.2 851073.5 1118915 1285954.2 1341349.3 1488101.9 672982.9 1425921.1 1603785.3 704236.3 1143035.3 1064350.3 1008059.6 628099.6 1439852.6 872215.4 1074311.7 1807640.5 1469995 1245345 935044.4 955993.4 1298814 694351.8 1828526.4 1409025.2 2962188.6 1598641.2 1334486.9 646835.8 769115.3 1700206.7 795724.1 1548210.4 1577082.8 1359213.9 1239649.5 1105005.8 1199417.2 1125785.3 1586022 1150019.6 1023978.1 909956.2 1076317 922783.3 1594598 1133136.7 1374127.3 1290745.3 956187.5 1258659.2 1204064.5 1152744.5 935431.3 1084248.7 819339.8 829104.6 1346279.5 903021.4 1113174 1036916.4 703515 1120007.3 0 1415156.8 1171174.8 0 930471.4 1142498.3 1831553.4 0 0 1674531.8 1025437.1 704854.8 848698.4 2000690.5 1796067.6 0 2151427.8 972155.5 1057186.5 570925 1429870.8 1700713.3 782858.5 1538741.2 932430 2440062.6 1424787.7 1152375.4 1244284.6 851536.4 1096660 1201389.1 1186184.7 855566.2 1085019.5 974774.7 1052822.4 1254587.2 1320100.8 1508604.2 870590.9 1320964.5 1412925.8 1019384.9 1264173.4 621085.7 1430472.6 1607621.8 1177583.6 1746701.5 1143556.7 1770178 1331920.3 1114992.6 871483.2 1129464.2 1247376 1385655.1 981773.1 739911.3 2105563 1265502.7 1922887.4 1028083.5 762025.4 1977371.9 1075774.5 1896697.8 993377.3 1453112.1 830432.3 850039.7 1506752.3 832638.2 1066722.6 1063844.1 784781.8 1042251.9 1359754.4 780735.2 1301753.2 2403444 1359637.4 1407904.7 801239.8 1452609.3 1409483.3 1154195.8 1196828.3 928881.7 1446730.3 1129683.8 905210.5 879308.3 1241163.5 1426586.4 1362676.4 1739252.8 1534515.9 1065479.5 799976.5 1039889.2 1095849 1346384.6 1774569.3 1049695.8 1399313.4 1411876.6 169.086_226.3 C06459 N-Trimethyl-2-aminoethylphosphonate;2-Trimethylaminoethylphosphonate M+H Unique NA 169.086 226.3 3 169.0957_86.3 18898062.6 15164410.8 12928118.6 11379888.2 19913214.5 17302357.8 17247755.9 13257912.7 17465291.3 11969912.3 17278539.3 13828668.6 14459713.6 18728626.1 20128082.6 13413918.1 16746792.5 18420920 15625379.3 19208195.9 16687827.4 14965535.4 17363489 14113407.8 15666882.5 12390516.5 13115229.3 16405417.5 24740479.4 17685096.3 16532225.2 15978614.3 16308556.6 11913068.1 25246678.8 11951841.1 13230009.4 16869268.8 21354525.8 14050237.5 13844675.2 11915321.5 15546845.8 17307397.2 14649047.7 20753806.4 19801405.8 15286450.4 9099394.8 7369346 19638803.8 17641556.5 14067501.8 14056358.2 16514614.5 16558480.1 17370895.5 16957064.3 14693386.1 15756833.3 16662508.5 21507258.8 18501759.4 16243895.6 17729296.7 23032531.4 19647211 17475215.3 18278769.1 24392719.4 17238180.2 13815031.3 17149274 18602262.4 14299293.8 15035848.2 14839288.6 24079744.9 15049748.2 17488413.7 12966308.6 20112598.1 26832635.4 17682035.5 14172299.5 22847841.6 14572436.9 13838286.6 18469480 13229111.6 14976810.6 9403101.6 11364652.1 12782598.2 16234924.5 13508523 13399511.8 10368963.1 9781766.5 16840875.7 20053460.1 13343902.8 11777555.6 17002277.9 16711853.8 17400217.7 22339496.7 16872938.9 15006201.3 22916625.5 22273775.3 22508449.3 21727833.5 16693286.1 23273008.7 11327994.7 16059429.8 16223115.8 14630888.5 13713877.6 11821947.9 20464428.5 14873955.4 12210287.9 18906049.5 18857660.4 21550929.1 13481796.3 16243597.7 17179144.9 11480770.5 11497233.3 16696353.8 14808897.6 12265774.6 11915485.9 16250235.9 18316604.5 14685212 12386702.2 14801878.1 11462165.9 13492170.6 12144034.3 17800904 21772423.2 17126443.3 17678872.2 22020453.4 15316603.1 12295120.2 4861644.3 12166938.7 13247323.9 16608908.6 10823725.9 12099121.4 14148411.7 10754923.1 15503373.9 15564260.1 15137467.9 12573846.2 15541121.8 15818644.7 23157901.8 17624866.8 14879719.3 16813782.3 14841822.3 17888988.2 16024376.9 17000730.2 14424430.8 6984295.9 17307093.6 17017968.8 23747877.4 18871813 24058759.9 19406271.1 16322765.4 15510038.9 16897256 21005810.6 18492421 18122233.7 16023720.7 19329140.8 15068834 16110449.9 21467224 15702329.6 19526235.8 16699872.4 18902633 14170595.2 10615733.1 16088266.4 16645177.8 12193636.2 12104170.1 18132314.1 20224305.1 24480523.7 18743118.1 22440042.9 20341582 16582544.6 12991597.3 15349627.4 15359054.6 17876480.6 20690574.8 18408753.9 20478804.9 18205358.3 16826981.1 16628899.8 21489448.3 19473426.2 21157817.9 14970576.7 13870723.2 23029108 21741170.7 20327194.9 20139895.1 16105289.5 18118537.4 19615400 16234101.2 14274483.8 13217646.2 14838786.9 12475486 12878881.1 18263640.4 10887758.4 12973145.4 14509685.9 16118642.6 12458338.8 10113266.2 9134365 11427462.9 12285071.2 169.0957_86.3 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+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na Multiple InChIKey=KDXKERNSBIXSRK-YFKPBYRVSA-N;InChIKey=KDXKERNSBIXSRK-RXMQYKEDSA-N;InChIKey=QKEWQOJCHPFEAF-YFKPBYRVSA-N;InChIKey=NGDLSXMSQYUVSJ-WHFBIAKZSA-N;NA;NA;NA 169.0957 86.3 2;2;2;2;2;2;2 169.1223_26.4 1437503.8 1112168.2 463236.8 1100221.5 1711526.1 5752429.5 3325551.1 3552165 3706982.1 7041894.1 4169685.7 2763639.4 958129.8 699730.2 2543554.1 2297844.4 1150825.8 1159489.2 4459999.2 1618912.9 3726778.5 3500502 3097583.2 1872750.3 2524421.2 1266961.2 1355358.9 4261643.4 4682558.3 3379585.1 1408853 3331651.6 4672837.5 3515437.9 0 3691381.3 1267290.6 2772752.9 3057765.2 1573634.2 2627881.5 3356008.5 3959799.5 2275322.3 5808037.2 5899101.6 2426360.5 3935547.2 1035335 1127759.2 1950800.8 1159494.7 1045942.3 832795.5 3450853.5 1464217.5 698103.9 1934446.7 1778141.9 4764696.4 1340966.1 3507136.4 1735188.9 2668230.1 2507044.2 4869248.2 4094867.3 4159448.4 3653860.1 1742968.8 4027954.6 214131.9 3601228 1958479.6 1973506.4 2436113 951701.5 3816771.7 4118377.4 3409051.7 1328855.9 3498446.2 173397.6 2581455.2 4737628.5 2504584.8 4762905.6 906542.3 5093723.3 1946978.2 2747712.7 3766758.7 2389358 829911.7 3575489.8 3581952.3 5919487.6 2322994.9 1841115.2 4588219 2671456.2 1811242.1 1048594.2 2614484.6 5346859.2 4492620.5 2693046.8 1561690.4 2261771.8 2383782.7 1246308.4 4390461.5 2905383.5 2528006.9 3420830.1 3052340.2 4339212.6 3846827.6 2450443.9 5657907.8 3240779.3 4512847.2 3143973.9 899330.8 4211920.7 3584894.4 1536963.3 1571877.7 2641570 1891460.7 1582457.2 6149947.8 2785202.2 4929533.8 1788642.3 1299638.7 1670419.9 0 5831087.7 1557245.1 3034280.2 4275924.1 2586116.2 1260940.1 4451968.1 2835597.5 133322.7 1015533.4 1650038.9 1740741.2 2291213.5 1415122.3 3075840.7 1872913 2362199 2508344 9903083.8 2821729.9 2661674.7 2415128.4 2779261.4 3158726.6 2060535.8 2765706.6 2244292 3257443.7 3136479.7 2815519.7 4596659.9 10411738.6 2455041.2 2213006.5 2403776.6 1718441.1 1899054 2782904.7 2493061 2011379.1 2537071.1 2670739.3 5461171.7 2068473.1 2535663.1 1959276.2 2891468.9 2430774.7 2716140.7 2893602.2 1668090.9 2663081.7 2563840.5 2432906.2 3388955.4 2885537.1 2785380.6 2074689.4 1984039.2 1509531.1 2088817.3 2837173.1 1565659.6 797210.7 2457707.3 6300203.7 3313249.4 3568415.7 4010430.8 2425334.1 2374910.5 2639651.8 3324587.6 4534963.8 4509001.3 2439744.7 3232427.5 1843043.8 4527359.2 1692099.6 2665655.9 3828210 3158230.5 4014237.1 965983.1 3156248.1 7003847 3253638.6 3503369.3 2120886.4 1577345.4 3838826.8 926626.8 4618910.3 1000514.3 2119002.3 773798 927793.6 2990785 2552401.6 4136085.2 2808547.5 1914875.1 4020461.8 1767693.1 1142290.3 0 615102.7 2003970.3 169.1223_26.4 C00848;C02108;C03448;C06069;C08489;C08498;C08546;C09785;C09786;C09804;C09836;C09842;C09854;C11402;C11403;C11414;C11418;C11651;C11937;C11943;C11944;C16461;C18019;C19083;C19731;C20221;C20222;C20223;C20322;C20323 6-Oxocineole;(1R4S)-133-Trimethyl-2-oxabicyclo222octan-6-one;2-Oxo-18-cineole;12-Campholide;()-exo-5-Hydroxycamphor;5-exo-Hydroxycamphor;Iridodial;cis-trans-Iridodial;(Z)-35-Hexadienyl butyrate;Lilac aldehyde;Tiglyl tiglate;(E)-2-Methylcrotonic acid (E)-2-methyl-2-butenyl ester;()-Iridodial;Iridomyrmecin;cis-trans-Nepetalactol;cis-trans-Iridodial lactol;Ascaridole;Chrysanthemic acid;Diosphenol;(4R7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone;(3S6R)-6-Isopropenyl-3-methyl-2-oxo-oxepanone;(4S7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone;4-Isopropenyl-7-methyloxepan-2-one;(3S6S)-6-Isopropenyl-3-methyl-2-oxo-oxepanone;8-Epiiridodial;(1S4R)-1-Hydroxy-2-oxolimonene;(1S4R)-1-Hydroxymenth-8-en-2-one;trans-2-Methyl-5-isopropylhexa-25-dienoic acid;cis-2-Methyl-5-isopropylhexa-25-dienoic acid;Geranic acid;37-Dimethylocta-26-dienoate;Geranate;1-Hydroxy-p-menth-8-en-2-one;2-Hydroxy-2-methyl-5-(1-methylethenyl)cyclohexanone;1-Hydroxymenth-8-en-2-one;(1R4S)-1-Hydroxy-2-oxolimonene;(3S)-3-Hydroxycyclocitral;(6E)-8-Oxolinalool;trans-8-Oxolinalool;(6E)-8-Hydroxygeranial;(6E)-8-Oxogeraniol;()-6-exo-Hydroxycamphor;()-6-endo-Hydroxycamphor M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=AXRMSBLBSHJLGO-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=MGYMHQJELJYRQS-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=ZHYZQXUYZJNEHD-VQHVLOKHSA-N;NA;NA;NA;NA;NA;NA;NA;NA 169.1223 26.4 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 169.1224_220.8 3706435.1 1501705.6 3487935.7 1717844.4 1286498.2 1133667.9 1669396.6 3328236 1504004.1 1058983.7 2455164.1 2491215.1 1713163.7 2677706.5 2448771.5 1111800.8 1825134.9 1054181.6 1127119 1860944.2 2424960.2 1737062.6 1405648.7 1750572.7 1462492.5 1561200.2 2394323.5 1253374.9 1679048.1 3570442.9 1475054.1 2994408.9 1404439.9 2348073.4 1407861.1 881286.2 1772739.8 3224294.6 1219815.1 1802331.5 1686979.8 1751370 1673795 1756498.5 1585175.3 2410475.2 1853775.5 1979873.7 1756583.2 871158.3 2377864.1 2259245.6 2674869.9 2985986.1 2764400 1380143 2045676.8 772072.4 2275732.4 1431972.7 1428536.8 1276504.4 3191112 2329393 1353441.3 1353085.3 2952361.9 2075457.2 222205.8 1764992 1408187.3 1382986.3 1566760.5 1504014.8 1970195.1 3048564.5 1436787.6 2404828.5 2046745.3 1601709.8 1875545.7 2213807.8 1318035.4 2580049.6 1331992.3 2211388.7 1915689.3 860883.4 2169547.9 1483811.8 2767441 1922951.5 1409154.8 1275951.9 2537741.7 2050467.3 1096145 3549471 2933804.4 2162574.4 4034429.7 2810515 2812730 1790291.1 1937290.5 2625906.2 1404056.5 979738.1 1059546.8 1603818.2 1583751.3 2210801.4 1159458.9 1589848 1724480.5 2155817.2 1188720 1533201.6 1472603.5 1502272.4 1091305.9 2858321.2 1303285 2729165.2 1647805.7 889180.6 1965415.8 951133.7 1439944 1322152.2 1839155.6 952049.1 1458776.2 2253681.6 1394914.8 1619984.7 2402310.9 2766657 2555375.6 1376281.5 1726791.9 1182005.7 1653015.1 1600002.9 1529287.5 1664396.9 3428751.3 3270814.2 2537342.7 1927041.6 883789.6 2118999.5 1256348.3 1654950 1307669 940977.6 2801684.2 2511024.8 1500282.4 1173276.3 1723686 844254.9 2462393.5 1763906 2329297.5 2464370.7 1138467.1 999272.8 1980495.7 1782892.6 2013944.4 864143.7 1188213.7 3176155.7 2814038.9 1521846.3 1740714.4 1832030.8 1706287.5 614400 2786194.1 3092866.4 1025214.9 2162912.4 1371906 1223391.9 1492723.3 2861339.9 2815227.7 3267802.6 2792946.1 1872074.9 1959447.6 2322403.2 1322035.6 2788957.6 1617962 2020555.5 2038120.2 1139054.9 1516527.8 1357464.4 1616056.7 1396030.6 2162228.5 3781175.1 3283666.4 1213750.9 991066.9 2269474.6 1438932.3 2832714.3 2544619.2 1908637.6 1589371.9 1213369.1 1724225.9 1057567.5 2394761 1361282.5 1273110.5 2793208.7 1643005.6 1954959.9 2236576.5 2040783.9 2801326.5 2880588.6 821728 1762411.2 1296168.9 1080312.9 1309404.2 2486202.8 2586064.3 2037641.4 1240973.9 1520047.1 2537510.4 1733327.5 1345379.7 2832084.3 1638912.2 3582479.6 1449941.5 2208392.5 2807235.6 169.1224_220.8 C00848;C02108;C03448;C06069;C08489;C08498;C08546;C09785;C09786;C09804;C09836;C09842;C09854;C11402;C11403;C11414;C11418;C11651;C11937;C11943;C11944;C16461;C18019;C19083;C19731;C20221;C20222;C20223;C20322;C20323 6-Oxocineole;(1R4S)-133-Trimethyl-2-oxabicyclo222octan-6-one;2-Oxo-18-cineole;12-Campholide;()-exo-5-Hydroxycamphor;5-exo-Hydroxycamphor;Iridodial;cis-trans-Iridodial;(Z)-35-Hexadienyl butyrate;Lilac aldehyde;Tiglyl tiglate;(E)-2-Methylcrotonic acid (E)-2-methyl-2-butenyl ester;()-Iridodial;Iridomyrmecin;cis-trans-Nepetalactol;cis-trans-Iridodial lactol;Ascaridole;Chrysanthemic acid;Diosphenol;(4R7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone;(3S6R)-6-Isopropenyl-3-methyl-2-oxo-oxepanone;(4S7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone;4-Isopropenyl-7-methyloxepan-2-one;(3S6S)-6-Isopropenyl-3-methyl-2-oxo-oxepanone;8-Epiiridodial;(1S4R)-1-Hydroxy-2-oxolimonene;(1S4R)-1-Hydroxymenth-8-en-2-one;trans-2-Methyl-5-isopropylhexa-25-dienoic acid;cis-2-Methyl-5-isopropylhexa-25-dienoic acid;Geranic acid;37-Dimethylocta-26-dienoate;Geranate;1-Hydroxy-p-menth-8-en-2-one;2-Hydroxy-2-methyl-5-(1-methylethenyl)cyclohexanone;1-Hydroxymenth-8-en-2-one;(1R4S)-1-Hydroxy-2-oxolimonene;(3S)-3-Hydroxycyclocitral;(6E)-8-Oxolinalool;trans-8-Oxolinalool;(6E)-8-Hydroxygeranial;(6E)-8-Oxogeraniol;()-6-exo-Hydroxycamphor;()-6-endo-Hydroxycamphor M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=AXRMSBLBSHJLGO-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=MGYMHQJELJYRQS-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=ZHYZQXUYZJNEHD-VQHVLOKHSA-N;NA;NA;NA;NA;NA;NA;NA;NA 169.1224 220.8 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 169.1224_281.9 1558674.2 1557498.5 1969128.4 1197373.1 995608.7 1112278 2187920.5 3121788 1289406.4 699996.4 2064809.7 2322867 843141.7 2131453.7 1351258.3 2163337 478515.2 650626.1 326885.5 2311355.6 1438804.4 2306379.5 2002343.6 986250.3 790512.4 1093559 1002615.5 870265.8 659957.4 2845594.9 913978 2011476.3 1418509.2 419815.2 927571.9 741205.7 1208434.8 1725383.6 2506969 1066285.2 766647.7 2731590.5 1487079.7 936759.6 2029473.9 1819078.6 1811288.1 838195.9 1963158.6 1285157.2 1497854.3 1090121.1 2899873.1 2246209 2091253 656145 2221892.1 670826.4 1176554.4 1017126.8 1326779.5 648308.9 948988.1 1255298 567188.4 1439782.9 946036.6 1289739.6 1521339.4 1126539.1 2144986.2 620533.7 1017945.1 1745727.3 1933673.1 1745562.8 1347784.2 811374.8 1553298.2 1265724.9 1317182.9 994540.7 3554987.7 2588732.4 2488478.7 1071732.9 430943.5 2423952.2 708904.9 636052.7 813461 1946099.4 673716 1084752.2 1237584.6 1435283.1 1479434 1817681.8 1599723.5 2210244.1 1157899.3 1577886.7 1162868.5 1563148.9 850892.9 972727 2229764.2 1657661.2 1545151.4 1248090.2 2260411.9 2558251.4 1835601.7 1486161.5 1997584.3 72949.1 425766 1063391.8 1609421.5 1578807.4 2069547.8 1796223.7 1045570 1254428.7 859509.5 896548.5 2055478.8 2279350.7 2085401.5 978468.7 2355880.9 705940.6 1427932.5 1589941.9 60498.5 1640725.5 1809426.1 1158515.9 2287677.5 14729.7 1469633.6 1137478 1218243.7 1042882.2 865820.7 1486497.4 1264266.1 1445265.5 2428983 1003029.6 1079188.2 707353.5 2140307 1819998.1 1343762.6 685393.2 1444105.3 1569144.9 1148244.3 1561659.5 810351 2374631.1 666182.7 768671.7 1318419 1033379.4 630446.3 1140982.6 1825007.9 1467612.8 232797.8 2170993.7 2306426.4 1744106.6 1674609.7 1792110.4 3343847.9 1924305.4 739374.2 1069735.9 1770496.2 2409525 1579708 1415690.2 353999.7 1307763.5 587156.5 2628523.5 1413840.1 1650376.1 1044962.4 1128466.9 2054767.4 822317.9 1158701.1 850102 2510281.4 1849835.8 674230.1 1259433.3 717597.3 1322286.8 962746.7 1968524.8 1551004.5 1019077.5 482130.6 1587355.9 1229967.3 983364.6 2197164.7 1353858 1363651.7 785879.9 723176.9 1396555.5 1638494.5 1752795.7 1895050.3 2358832.7 1577756.2 3482744.8 1568551.5 1450200.6 1873517.5 1005814 1761707.7 3617872.2 1022064.8 1913020.7 1296835.8 1995027.5 693299.9 1881952.1 1240439.7 1463598.2 1291306.4 586239.9 1230189 710193.1 1976537.7 1003973.9 1378061.1 1150141.8 886050.8 3034649.1 477533.7 169.1224_281.9 C00848;C02108;C03448;C06069;C08489;C08498;C08546;C09785;C09786;C09804;C09836;C09842;C09854;C11402;C11403;C11414;C11418;C11651;C11937;C11943;C11944;C16461;C18019;C19083;C19731;C20221;C20222;C20223;C20322;C20323 6-Oxocineole;(1R4S)-133-Trimethyl-2-oxabicyclo222octan-6-one;2-Oxo-18-cineole;12-Campholide;()-exo-5-Hydroxycamphor;5-exo-Hydroxycamphor;Iridodial;cis-trans-Iridodial;(Z)-35-Hexadienyl butyrate;Lilac aldehyde;Tiglyl tiglate;(E)-2-Methylcrotonic acid (E)-2-methyl-2-butenyl ester;()-Iridodial;Iridomyrmecin;cis-trans-Nepetalactol;cis-trans-Iridodial lactol;Ascaridole;Chrysanthemic acid;Diosphenol;(4R7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone;(3S6R)-6-Isopropenyl-3-methyl-2-oxo-oxepanone;(4S7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone;4-Isopropenyl-7-methyloxepan-2-one;(3S6S)-6-Isopropenyl-3-methyl-2-oxo-oxepanone;8-Epiiridodial;(1S4R)-1-Hydroxy-2-oxolimonene;(1S4R)-1-Hydroxymenth-8-en-2-one;trans-2-Methyl-5-isopropylhexa-25-dienoic acid;cis-2-Methyl-5-isopropylhexa-25-dienoic acid;Geranic acid;37-Dimethylocta-26-dienoate;Geranate;1-Hydroxy-p-menth-8-en-2-one;2-Hydroxy-2-methyl-5-(1-methylethenyl)cyclohexanone;1-Hydroxymenth-8-en-2-one;(1R4S)-1-Hydroxy-2-oxolimonene;(3S)-3-Hydroxycyclocitral;(6E)-8-Oxolinalool;trans-8-Oxolinalool;(6E)-8-Hydroxygeranial;(6E)-8-Oxogeraniol;()-6-exo-Hydroxycamphor;()-6-endo-Hydroxycamphor M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=AXRMSBLBSHJLGO-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=MGYMHQJELJYRQS-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=ZHYZQXUYZJNEHD-VQHVLOKHSA-N;NA;NA;NA;NA;NA;NA;NA;NA 169.1224 281.9 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;3 169.1336_31 8219023.5 0 1930098.9 2533181 3264165.6 3574696.3 5522787.6 1461749.5 5069812.4 1839542.7 0 937743.2 3057241.1 9156939.4 3974966.3 2238604.7 1969693.3 1717257.6 713490.1 933848.1 2960345.8 3106590.2 1439109.5 639517.4 1442407.7 2014796.5 3568828.4 928354 2417323.8 2333014.2 1115942.1 626728.3 2958764.5 2144262.6 2273099.7 1442573.4 0 224090.5 5810249.9 1295782.8 4717895.2 1540839.4 4180758.3 1668111.1 0 3425582.6 1078896.6 5008289 1247650.4 845557.7 0 0 0 0 2785862.1 2381072.2 5664957.2 6934073.4 1995657.9 1489177.5 1760928.6 1466536.9 0 2695173.2 0 1122792.6 3510707 0 1174033.7 0 1184080.8 2783499.2 2004181.6 959847.1 998074.6 0 0 0 732788.7 2248510.2 7535446.5 0 0 0 1667470 1456841.7 1513040.8 1685240.8 1858234.7 0 0 8325441.5 1129420.1 2518142.6 1642554.7 3750727.7 1402005.7 0 0 0 0 0 6673364.9 0 6051838.9 6379004.8 0 1265563 588111.5 0 0 4113527.2 762077.6 1701301 1422549.8 2202592.1 1865317.4 0 1791445.7 794211.5 4098481.2 2436607.8 1380948.1 0 2476340.7 862396.5 241072.9 4753150.1 2459773.4 713372.3 1139706.6 1012490.3 1370778 5563769.3 859997.8 3303601.1 1136782.4 97337.9 2052993.8 3363666.5 2559596.6 0 4813595 2234415.3 2507043.6 0 0 0 0 0 0 4627347 3442233.1 0 0 1761239.4 4876961.6 1320074.3 1424354.3 915182.7 3129031.5 2233669.1 0 1235083.3 1903425.2 8541297.5 2126073.3 3569123.9 0 800853.9 3382980.2 1910650.6 4848669.3 3806091.4 2418770.4 1659566.4 1847181 745875.9 1076325.9 1154690.5 1019788.7 2035477.6 1304214.5 3025082.8 1116360.7 1707256.1 8662303.2 1739860.7 2071850.8 1281249.2 3741607.6 1574241.4 923543.8 1790722.8 6619184.8 1041567.9 1387994.3 0 0 0 0 0 1030496.6 1497804.1 2518336.2 1127095.3 1424687.5 2261060.6 3134945.2 0 2711068.3 1257948 4594926.4 2469075.6 2253426.2 1917775.4 2045603 1226326.9 1279439.2 485992.9 2279711.1 0 0 0 1714629.7 2212424.4 0 2141221.5 759744.6 0 0 0 1466880.6 3089156.3 4576727.3 2368698.9 5030812.7 2052502 0 1033304.5 10681403 4558550.8 4433433.6 727866.3 3401423.1 2679594.5 6328090.1 169.1336_31 C01390;C01949;C02020;C02223;C02343;C02442;C03711;C07329;C07911;C08300;C10158;C11776;C16719 Prenol;Prenyl alcohol;3-Methyl-2-buten-1-ol;Pentan-2-one;2-Pentanone;Methyl propyl ketone;Cyclopentanol;Cyclopentyl alcohol;2-Methylbutanal;2-Methylbutyraldehyde;()-Norephedrine;d-Norephedrine;Norephedrine;N-Methyltyramine;N-Methylphenylethanolamine;alpha-(Methylamino)methyl-benzyl alcohol;3-Methylbutanal;Isovaleraldehyde;Phenylpropanolamine;(-)-Phenylpropanolamine;(RS)-(-)-alpha-(1-Aminoethyl)benzenemethanol;(-)-Norephedrine;D-Cathine;Cathine;()-Norpseudoephedrine;Mearsine;alpha-Methyl-m-tyramine;Gepefrine;(-)-Norephedrine;l-Phenylpropanolamine M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+NH4;M+NH4;M+NH4;M+2ACN+H;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4 Multiple InChIKey=ASUAYTHWZCLXAN-UHFFFAOYSA-N;InChIKey=XNLICIUVMPYHGG-UHFFFAOYSA-N;NA;InChIKey=BYGQBDHUGHBGMD-UHFFFAOYNA-N;NA;InChIKey=AXVZFRBSCNEKPQ-UHFFFAOYSA-N;ZCTYHONEGJTYQV-UHFFFAOYSA-N;InChIKey=YGHRJJRRZDOVPD-UHFFFAOYSA-N;InChIKey=DLNKOYKMWOXYQA-VXNVDRBHSA-N;NA;NA;NA;NA 169.1336 31 4;4;4;4;4;4;4;4;4;4;4;4;4 169.1588_16.8 0 0 898501.3 0 3129265.1 233208.7 0 0 0 0 0 172968.2 410583.9 0 209123 858562.4 127145.1 0 0 0 0 166435.2 0 1276197.7 0 0 0 0 0 2135022.6 390560.9 0 0 554075.1 0 0 0 2287659.6 0 946509.3 2334898.3 1412145.4 0 504891.5 0 0 1792652.3 1719903.3 1902465 0 0 0 0 0 0 0 0 0 324323.4 316605.7 930657.7 0 0 0 0 372984.8 0 0 664406.5 1696557.9 2085338.9 177354.3 171548.2 0 326748.5 0 0 0 0 567251 0 0 0 0 0 0 0 2087381.2 3742114.4 0 0 0 308135.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 495650.1 509962.9 0 0 0 2315416 0 0 0 0 0 2674015.6 677907.5 0 373654.2 208948.8 0 0 1923493.2 230388.2 1163297.8 0 626544.7 438769.9 0 4192548.2 0 279557.5 0 715102.1 341925.1 2332458.9 2451228.7 3025045.4 0 0 0 0 0 0 0 0 0 0 1106832 0 0 0 0 0 0 0 0 1304301.3 0 0 0 0 69912.4 0 0 2940930.6 0 984222.5 0 0 0 0 2705969.4 32423.5 0 1038537.3 0 3168570.3 0 0 0 0 145591.3 0 0 0 2740885.1 1372915.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 987764.7 0 21778.4 0 10127.2 0 2021044.3 0 0 0 1795343.6 0 0 0 0 0 0 0 0 232880.8 859481.5 0 0 2988565.2 1259949.6 0 0 2259540.8 0 0 0 0 169.1588_16.8 C20243 2-Methylisoborneol;1277-Tetramethyl-exo-bicycloheptan-2-ol M+H Unique NA 169.1588 16.8 3 169.5112_203.5 0 0 0 0 505878.1 0 274151 325562.6 1097251.7 479434.5 4053856.8 491216.2 528034.4 675786.2 740533.1 498927.3 667461.9 871328.8 0 1189946.5 0 485063.3 736322.5 0 826202.4 0 0 0 625368.7 0 738116.9 0 0 0 626961.6 0 0 674634 0 0 0 559607.5 0 692596 1146474.5 117757.7 800579.9 869700.9 0 0 0 0 0 0 331600.7 710488.9 502625.8 373762.4 381246.4 805456.4 392284.2 0 1735936 445515.1 1114266.7 491532.8 809566.1 992173.2 1239329 1624476.5 0 1034225.8 395388.3 336746 0 0 312645.3 1357193.6 598081.7 1475931.9 0 2107022.8 1706425.8 999584.2 580709.6 726819.1 423346.7 737179.4 680855.9 976224.6 267349.9 0 39005.3 308548.6 0 493563.3 74176.9 0 0 0 0 0 0 979998 990309.2 821547.8 738588.8 777226.2 679123.3 839989.5 655473 771996.3 694187.2 436825.3 0 474665.9 0 0 480145.9 673140.5 498712 0 515933.9 0 532238 919771.7 814884.4 528547.4 0 577832.6 582206.5 0 747654.6 0 580244.5 0 413331.5 4914344.7 526544.3 0 472518.3 0 602151.2 0 489162 0 0 0 0 0 0 0 527481.7 0 510736 3677834.5 0 0 0 0 2685204.7 790841.5 0 0 0 633705.4 0 584766.6 0 499461.3 717046.5 0 551224.5 0 0 0 0 758154.2 627303.7 816076.9 0 484825.2 2698411.1 690556.7 0 0 659318.2 661471.5 706020.4 605617.2 0 766572.6 667096.7 0 715284.6 697550.5 0 0 0 0 0 0 1107907.9 1095536 1135990 1066494.5 1298660.2 539192.4 660861.6 0 749946.7 396596.9 625478.8 1465477.3 1315312.3 1737458.1 567395.9 827712.3 185545.7 597219.6 1386224.8 1126781.3 0 0 1318415.6 469708.5 0 495605.6 431325.8 0 607171.8 465331.4 792244.1 506697.2 0 102900.9 0 258673.3 0 0 144484.5 0 420167 0 0 0 0 169.5112_203.5 - - - - - 169.5112 203.5 4 169.5466_113.5 0 24638649 23124185.7 25910317.6 0 0 0 0 1143451.1 0 0 0 0 0 0 0 0 1968533 339341.5 0 0 686.1 0 0 0 30465515.8 35947236.9 0 0 0 0 1062558.2 0 0 0 13746439.5 0 0 0 0 0 4031577.2 0 1028933.2 0 3328085.4 373171.5 2448436.4 22943989 20977063.6 34365573 29015861.9 53591319.7 53376610 2680848.8 2133030 1684790.4 3453979.6 0 0 2422230.1 5903464.9 2338577.2 3210993.5 2206209.1 0 4196859.2 0 2092698 2671318.7 1649880.1 2822061 2771090.2 2137888.8 41409005.6 41178951 2821957.9 6868814.8 2261115.5 1879670.1 2391810.7 2989251.2 2648673.4 2885506.6 2133505.3 1919927.8 2337157.8 1855152.1 2611039.2 5473270.6 4824526.7 2991944 1910663.7 2392528.6 3492936.1 2337426 2880680.5 20014389.9 21509468.5 24272555.1 36535855.3 36041899.4 33266679.4 2961173.6 2267482.6 2774688.1 2099139.5 2363428.9 3278360.7 2501832.4 3770133.4 2390411.9 2723907.6 1857810.1 3092825.1 2264220.4 3760684.3 1923305.9 2368743.7 2824066 2781047.4 4304388 1667186.6 29504599.9 2979602.1 2438490.3 2448832.4 2413137.2 2157953 1985365.7 3063992.2 4160018.7 4695437.2 3072388.3 1633218.6 2261177.9 2434639.5 0 2640166.8 2271304.1 3413032.6 2609773.5 2438120.4 2354271.5 2351190.2 4696927.6 57095113.3 41124777.7 35230411.9 25996566.1 22164113.7 7327476.4 2060470.7 2145938.2 2541376.8 141765.7 0 0 0 2456827.3 3070732.5 0 0 0 2133230.9 1494153.6 1956872.7 8678333.7 0 0 0 0 4967909.3 54700913 14384188.2 3167655.5 4020551.8 2349462.9 1904414.9 855014.8 2007293.4 3517562.5 7398206.4 3342810.3 2203143.6 2661126.1 1984122.5 3890536.8 1598222.1 2724468.2 1372717.5 3811801.8 1734756.3 1481340.2 1456290 3262806 30939191.1 26953785.6 41655227.6 35806723.5 35225366.8 30292133.8 791813.4 0 2380835.6 2253452.5 0 1142891.1 1198416.1 4677922.2 973446.5 1569954.2 666829.2 1636868.5 2244427.3 2392884 0 4833423.3 7418153.5 2718611.5 1209248.5 1856135.8 47873257.6 48353286.8 1185090.8 1919939.3 2327558.2 1812637.2 1111431.3 1971979.5 1870752.9 3203414 2575566.4 6105658.3 0 1982964.2 2635341 1448216.5 0 2512401.5 1165055 2130294.4 1441153.5 22348878.5 20845675.7 24841046.5 2133372.7 169.5466_113.5 C01692;C02906;C03052;C10483;C18348 Disulfiram;Tetraethylthiuram disulfide;Dihydromyricetin;Ampelopsin;()-Dihydromyricetin;()-Ampelopsin;23-Dihydrogossypetin;Phaseolic acid;223-Trihydroxy-3-methoxy-55-dicarboxybiphenyl M+ACN+2H;M+H+NH4;M+H+NH4;M+ACN+2H;M+H+NH4 Multiple InChIKey=AUZONCFQVSMFAP-UHFFFAOYSA-N;NA;NA;NA;NA 169.5466 113.5 4;4;4;4;4 169.9773_290.8 53316923.4 54072774.6 29726739.7 30536439.6 61328865.9 102585490.7 80092955.2 68465307.3 71379063 0 100466381.4 57690041.1 44897124.3 45936931 82399062.8 26489992.7 78411351.6 71707778.8 74933132.3 23372654.4 40365574.5 35872517.5 54259904.3 20975074.2 45532036.7 16195259.7 23635058.4 28106606.7 60018387.1 58570408.1 46060750.9 58388551.2 58262861.4 41193627.7 64024302.3 42687406.8 34123413.2 42528369.6 60062803.5 47135647.8 42134913.2 49413634.2 57276896.1 50684468.2 46841684.5 33927539.9 51675111.5 50922140.5 35617677.7 18566385.6 7448518.7 3329939.7 22111105.2 13707322.1 34227212.2 44247626.7 43809689.8 67234150.9 55023820.5 60250739 38937979 37530847.8 69103243.6 47019828.8 40313469.4 102411319 61552570.9 68111691.5 50027780 61862508.8 36106838.7 75710968.7 43919963.4 81611404.7 21228834.5 6145389.5 22438388 41127053.1 32950843.7 44721680.7 55864890 38461880.4 46802925.4 53241941.6 62559041.5 69406674.4 62577131.1 44854496.9 41680784.4 30686986.7 69129288 48060054.7 47076152.4 46327821.7 49256520.5 46664109.4 46074670.2 25860978.8 13886883.7 7046690.8 9645753.3 10713868.3 9393455.2 36956671.6 43237097.3 37418499.3 57280439 35508658.6 39853063.1 34670720.6 90397318.7 38613149 77288958.7 17232435.8 52830178.3 48727429 44931337.1 59730260.2 58712259.8 41888112 56530441.8 26486900.2 52801638.1 14006881.5 22586283.1 61631537.8 64022536.3 48639829.8 49465202.1 37664454.1 42964618.5 58155819.2 55156815.8 49185008.7 42271334 24162862 31465031.9 53488193.3 92165107.2 63256784.3 62290919.1 50805119.1 57408249.8 36306378.3 53979897.5 60839308.2 53269748.1 5492111.7 6387136.3 3216216.1 22746677.1 14697725.2 49436471.4 34470732.8 27290541 29270696.3 22295475.2 43615956 41796845.5 69790313.9 45494244.6 69674281.6 75488135.2 49204702.4 65147302.6 73885064.8 65453690.6 73130748.5 57898097.2 46051799.6 46148981.1 27390925.6 60519322.7 34269311.9 22075108.4 28923516.8 36010357.6 76902427.3 43945939.2 32716613.8 37790396.5 39322752.7 50595171.4 52642118 51015962.4 36746309.4 19151474.9 73255114 57007879.9 44351170.3 57738758.9 38399622.7 50678782.2 54311999.9 59401022.2 75385604.1 18315891.8 18730033.5 8279278.6 20602163.1 11504023.3 11497458.3 17997708.1 33630468.4 46636632.9 23958618.5 53195064.1 35194965.7 48614362.6 34953274.6 37394897.7 41112688 55772625.4 42520305.5 61458463.8 79573699.2 63689046.6 66508804 51352047.9 42984846.4 67687603.5 23826130.5 13582011.3 13686218.8 16367017 36725684.9 47847781.1 61954598.5 62604282 53359212.4 35841815.3 43667406.9 67348467 40545124.5 53086442.1 60766479.2 41653002.6 68225068.5 61402339.2 66510780.2 64295431.6 64817175.1 56997300.8 26011332.3 27433208.8 21386964.4 28188315.9 169.9773_290.8 C11149 Dichloroacetate M+ACN+H Unique NA 169.9773 290.8 2 169.9859_61.7 24223191.2 21679796.3 9751263 10608359.9 34581697.4 38322534.8 46103801.2 32871666.5 48217037.1 84168467.6 41533286.6 27662118.4 49897156.9 43334091.7 30624311.5 43717443.4 31561736.2 55688956.1 45336244.8 61386786.9 42071988.5 26912688 42566692.5 36949545 46864860.2 11386326.5 11496734 25530183.9 35944213.3 48803655 32746205.1 45944030.4 40134415.4 36346493.7 60543631 36423081.2 30934630.1 41488152.8 34740817.3 47532148.8 31924361.7 36569062.3 34852440.8 43129243 49027459.8 39466332.2 46439441.9 37516875.2 11532504.8 10227076.1 17123658.5 22522090.9 11272880.6 11753649.5 32720629.8 48122626.3 40613306.6 45722711.9 42343257.5 44390096.7 44630086.9 37317421.5 55738266.1 31747501.2 39927729.6 49480710.5 51917467.8 31731408.6 55051448.3 54686526.3 35009786 29609987.2 30961662.9 53967117.5 11307592.5 11238862.2 29384387 34527023.4 38741227.2 53797017.3 37213207.2 54077131.5 70442336.4 45665694.2 49090031.9 37363436.8 49762856 44980095.5 46513331 28399992.2 35139378.9 29122461.5 22425720.2 51203920.7 34335750.8 31173199.9 50737667.2 8080321.6 8674843.1 14491739.1 16019037.8 9822829 9835615.8 40184473.2 73994445.3 53604794.3 36127717.4 54696696.6 32949628.1 60238731 39953804.8 40941473.3 40904631.4 33687946.2 51042383.9 47544175.1 38173575.4 26878956.7 46470334 42101056.5 32872897.5 30005756.8 48433568.1 10756450.3 42639774.4 47742410.7 64204004.9 42123994.1 33709346.7 38125017.1 40645116.1 41061698.6 43823218.6 40550547.9 43597586.3 35596920.2 28594970.7 19945377.7 42052892.3 20825935.5 24772356.2 59126423.8 30821640.3 26433890.6 34530719.9 59736232.9 14524011.6 14886409.7 20573734.3 20337921.1 16318427 3319075.6 37199589.5 30879962.6 32779361.8 36219181.5 33444304.6 28138124.8 20998661 50365631.6 48423990.8 46210124.4 25856223.6 34264161.8 52354679.5 51551208.5 35172448 49488306.5 32986732.6 34658810 33005995.6 35591685 40085436.5 12952946.4 5461696.3 33484436 38392225.1 54654457.1 43795907.7 60805407.3 45060732.4 29976527 41414602.1 42961660.1 55368423.2 41132549.7 45627348.1 28640352.7 40530464.5 47450333.7 40927689.7 33970834 33900229.7 74770767.8 51430114.5 47382264.3 11975327.7 12707005.4 15067570.4 15145748.8 7227878.6 7901977.4 47125938.3 41265750.9 38503216.6 47145365.7 51871620.8 39526940.2 43581651.7 34828061.4 42292122.6 49047945.7 54960747.8 43956738.8 46169181.5 45127983.5 30405802.1 48129237.4 39613877.9 37705912.4 48646085.1 56064188.1 9060618.2 8879379.2 35569965.3 56980069.2 37082588.1 44702967.2 29543747.6 64160610.6 46571377.7 42642758.2 32429575 34416816.9 31866407.8 35407353.5 41814265.5 42450127.8 36838477.9 38988628.6 44223932.4 44338177.2 42781107.5 6213815.2 6577552.2 12171858.4 26805077 169.9859_61.7 - - - - - 169.9859 61.7 4 169.9976_294.7 1376065.7 1403292.4 1297824.3 1169184.3 1774282.3 2351924.7 1927341.7 1917084.3 2163779.3 1861185.8 1727676.5 1760953.1 1783661.5 1610897 1201975.3 1392626.1 1361923.6 1586265.4 1592468.2 1655823.6 1147059.8 805655.9 1075868.6 1151826 721297.8 969450.5 0 1491653.9 1393003.1 1051228.6 1409296.7 1662155.2 1390087.5 1866988.8 1839439.7 1394487 1053455.9 1598732 1070752.5 1281406.2 1371470.5 1379563.5 1144230.3 1676154.4 1320455.2 1683128.5 1494954.8 1262182.9 1577772.6 0 0 0 0 0 939067.6 864856.2 1459726.8 1438632.9 1446988.5 1111990.1 1661604.3 1296064.3 2046578.2 1727043.1 914234.4 2180298.9 1618498.7 1469103.4 1371868 1399911.8 1077661.1 1626351.1 1754574.1 1927594.1 0 0 0 0 1244341.1 1451646.6 1714352.2 1383616.2 1717737.3 1328043.2 1617613.5 1440709.8 826072.6 1500770.6 1288392.3 1767511.9 1841209.9 1590444.4 1326281.4 872029.7 1300349.7 1349512.6 1823923.4 0 0 0 0 0 0 261533.4 1459144.1 1087975.7 1601946 1760684.2 1715373 1371462.7 1641417.7 1250833.4 1582317.2 1178402.5 1554136.4 1576460.7 1676288.7 1532832.1 1810005.8 1365981.9 1634591.5 1441957.2 1453016 0 723523.5 1350012.1 2055404.9 1327987.8 1412222.6 1338026.5 1174922.7 1388194 1430891.6 1736794.9 844668.2 1518266.7 1546836.4 1443749.7 1593452.6 1704674.3 1854666.5 1377712.4 1415325.3 1054491.5 1275699.6 1353965.8 0 0 0 0 0 742983.6 1960478.1 1093313.1 1235530.3 1226342.7 1841761.5 1037368.4 1641372.6 1262930.9 1162693.1 1244976.8 1728026 1214183.6 1474641.8 2031720 1158909.6 1572710.6 1846380.8 1364284 1353933.1 1759801.5 2380916 0 0 724641.7 1428393.9 1063035.3 1217708.7 0 1602881.3 0 1226266.9 1280648.1 1445042.7 1420955.1 1590637.2 1451581.6 1352286.3 1827731.3 1207050.9 1409741.2 1312097 1156623.1 1365599.8 1644115.5 0 0 0 0 0 0 0 1220792.2 1162237.3 1973628.2 1330900.7 788169.9 1055169.5 1457966.4 1377632.8 1580558.9 1602614.3 1687907.9 1349307 1571700 1559621 1685956.3 1709679.3 1465028.5 1280094.6 1199861.1 0 0 0 0 1232117.7 1490568.7 1329808.3 1293248.8 1001446.4 1605939.9 1576969.8 1764795.7 1977154.9 539157.4 1083949.9 1018950.4 1408993 1494044.7 1604101.7 1800270.1 1201627 1420715.7 0 0 0 169.9976_294.7 C06614;C06615;C20609 trans-3-Chloroacrylic acid;cis-3-Chloroacrylic acid;2-Chloroacrylate;2-Chloroacrylic acid M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple NA;NA;NA 169.9976 294.7 4;4;4 170.009_118.3 4459334 7914504.3 7082669.5 7032405.8 4383391.2 3868357.8 4895883.7 4906773.3 3621593.1 4089868.6 4070150.8 4002643.9 3803753.7 3540942.4 3881295.5 3795783.1 4064092.5 3367994.2 4103741.1 4120881.9 3934799 3199991.4 3777076.8 3958724.8 3847335.3 8242559.7 7287097.9 3725655 3548657.6 3409447.4 4293496.2 4332670.3 4287549 4491791.6 3865933.5 3998627.2 3801387.3 3556256.7 4861605.2 2614915.1 3016992.5 2788214 3116920.4 3913643.5 3688668.7 5503964.1 3331532.5 3977084.5 6178307.7 6346257.7 10139148.3 7842316.1 9655612.1 9427818.2 3849468.7 4003796.7 4172484.7 3903251.9 3624831.3 3912869.3 3852994.3 3545395.6 3929666.2 3993642.5 3942147.9 3967277.9 3911125.9 3961077.4 3641618.9 3916497.6 3781475.2 3665600.3 3997024 3830817.7 7322208.6 7748748.9 3446824.7 3733421.3 3854671.5 3932424 3796901.8 3772300.2 4379602.6 3885365.6 3949152.6 3803217.3 4075038.6 4304629.7 3853775.9 4044406 3664009.8 3945964.7 3382195.1 3859197.4 3892512.2 3779370.2 3640005.8 6238808.9 6215488.6 8889222.6 9320874 5176314.7 6604815.1 3792837.3 4030663 3949514.5 4208881.2 3454043.6 4061777 4263621.8 3951164.5 3791352.7 4042646.4 3213840.7 4015656.1 3835451.8 3888089 4303789 4151561.5 3893776.8 4094932 3974157 3728869.4 6870222.3 3819566.2 3965642.7 4090610.9 3991204.5 4161641.1 4103457.6 4012844.2 3749928.9 3981517.3 4064653.6 3784272.9 3685275.6 4278770.4 3689656.2 3833916.6 4232015.1 3930643.4 4018441.9 3594321 3562265.7 3767586.3 3939476.5 7090844.4 7152084.2 12040556.8 7444796.8 7247289.4 4291819.3 3989132.3 4003191 2016495.2 4005572.6 3296313.4 3675500.1 4468576.3 3970764 4434012.4 4661311.1 3676791.3 4112040 3440270 3791002.6 4047569.7 4050348.3 4501534.3 4284328.5 4456621.6 3759338.9 4013294.3 10722564 3268916.6 3921873.2 4387838.5 3731598.7 3742066.7 4474619.4 3967763.4 3373170.9 3988258.4 3719934 4662068.2 4365937.8 3962802.5 3734665.8 3951076.3 3830372 3925785.8 4491389.8 3974546.9 4044889.9 4524494.2 4163655.2 7430097.7 5757423.4 9788597.2 9520228.2 7119227.1 7788242.6 4066158.4 3407289.7 4101406.8 4215685 3949137.3 3112098 3049069 3368920.8 3712806.9 3485322.9 3097478.2 4277904 3844814.6 3627660 3821530.8 3532358 4951109.5 4504029.4 3902603.6 3565063.1 9317568.5 8753086.5 3675381.2 4041799.6 4250084.1 4434426.3 4151518.3 4256650.9 3912988.3 4257017.7 3960828.3 4545083.8 3908848.1 4432730.9 3754529.4 2906089.7 3799960.4 4394963 3714942.3 3714200.2 4100201.2 5396126.4 5455784.7 6548936.6 3880925.3 170.009_118.3 - - - - - 170.009 118.3 4 170.0129_201.7 901646 1140458.1 698925.3 1051847.9 1413881.2 646410 931056.3 939934 529763.6 640533.4 350870.8 825408.3 741764.7 956904.3 922382.3 557038 684693.3 890052.1 519933 1189355.7 1136498.2 700212.5 984099.2 272905.7 1282683.2 993227.2 1254235.3 1054942.1 1160560 447874.5 976479.3 697852 347017.5 880181.1 728672.7 615608.3 756909.5 1057131.7 826229 811059.4 932434.7 866939.6 717504.2 1146798.8 1487241.2 817332.8 1237441.6 1228051.3 980399.1 890607.7 998890.5 1169081.1 1123147.2 1274320.7 950305.9 834235.7 464907.8 716549.2 903501.9 717819.7 1249420.1 718265.2 1080795.8 1011007.9 898878.5 546800.2 756138.2 944729 433506.3 887526.9 505628.2 805538.7 1107486.9 818177 1329241 1051083.7 513460.7 1355680.9 968255.5 1197908.1 880820 1618350.9 1223603.3 1202246 837241.1 1106948.7 792826.4 658232.7 613321.8 711832.2 1033974.5 549607.4 1248869.8 723682.9 976976 624115.4 438955.5 1017605.9 1245872.1 993293 725629.6 1131015.4 686462.7 1035446.5 1224701.5 1045005.2 726673.8 1092339.4 739184.9 805123.1 1200960.5 1055142.7 940385 894407.1 919188.8 561553.8 997986.4 614401.5 490905.9 901253.2 961806.8 898172.7 773322.1 1062252.6 770699.6 848274.8 900780.9 1000292.5 821633.3 953181 606132 715361.6 971988 1057049 933258.4 608474.7 1030412.8 1018035.9 756758.5 777800.5 527599.8 1770900.4 998104.8 868821.9 915519.1 818619.3 826292.8 530570.1 2119308.4 1282770.7 1348718.1 468271.6 748927.3 961948.7 854750.3 851822.7 694824.9 755492.6 645591.9 746644.9 1020318.1 873647.4 603712.6 747241.1 618730.2 738939.9 749616 685757 564543.1 764265.5 685461.3 830814.2 854091.8 1526471.2 520018.7 692512.9 511930.9 890466.8 816974.3 1570173.8 793708.2 746908.6 741408.4 1255834.5 1026243.3 893981.3 583504.4 1266384.4 1249632.3 791686.2 864904 1169911 1054882 988431.3 1092928.8 1091164.7 1121045.5 1002359.6 1594807.1 1046294.6 1292831.4 1044367.5 1408599.9 816307.1 996495.1 713721.5 515891 193358.1 1079224 830048.9 614381.9 868002.9 957144.1 794474.1 1375748.7 1410296.5 782296.4 871563.3 1201961 1254894.2 1020065.3 1116004.2 1365234.4 796348.3 795782.3 1164125.8 852360.1 817373.6 1307643 1231692.6 905756.9 694884.3 1223052.2 606851.1 688412.2 690320.7 948746.6 692209.1 485524.4 637240.4 744957.2 644565.6 806375.2 848192.3 819339.1 1125338.4 808993.8 170.0129_201.7 C00506 L-Cysteate;L-Cysteic acid;3-Sulfoalanine;2-Amino-3-sulfopropionic acid M+H Unique InChIKey=XVOYSCVBGLVSOL-UHFFFAOYSA-N 170.0129 201.7 3 170.0143_70.9 0 0 0 0 458105.8 1742195.4 566380.4 776026.9 663280.7 671251.3 0 866549 697862 1175090.4 903558.1 839808.9 963345.3 352326.2 0 415962.5 262994.5 542466.2 916134.2 0 398982.7 0 0 1149731.9 651725.2 0 998142.5 1296337.4 0 251880.4 560961.4 0 0 344296.5 810940.3 681100.6 494800.7 855670.7 1303378.1 804327.3 412453.2 910612 707330.5 357571.6 0 0 362115 0 0 0 566607.9 887692 619786.8 650475.8 799894.2 459654.9 440520.4 0 1102056.1 418930.9 0 512421.6 988761.7 1114433 358959.8 566588 0 949841.2 609839.4 1240061.6 0 0 0 0 469939 384442 0 536892.1 581779.9 951366.6 502817.2 870508.3 490153.3 554981.7 793593.4 1721121.2 415926.7 0 1188662.6 897358.5 439226.8 226940.8 529124.5 0 0 0 0 0 0 0 362750.9 851099.8 563157.3 603041.8 267391.1 515157.6 939098 486112.2 616554.2 471756.1 0 760714 0 0 713658.4 571267.5 0 0 412449.1 0 242718.7 507729.1 0 841987.4 0 1251195.3 633911.8 0 584191.3 662706.1 664033.1 0 636387.5 0 1036787.2 277867.4 1447460.4 479884.1 708708.5 796081.7 682930.4 1307100.8 0 0 0 0 0 0 1178535.5 0 0 727043.7 246961.1 554713.1 730169.6 432210.5 749283.9 995933.7 0 715163.3 0 1670214.6 1066384.1 315190.8 0 490992.4 766953.9 566982.6 535316.5 0 0 0 0 283599.1 1125388.9 546044.8 0 463873.5 316186 601074.9 1255666.3 957614.5 0 718593.9 0 0 638852.1 483405 641023.9 734775.3 537827.4 351647.4 0 0 0 0 0 0 0 532456.8 575362.3 549843 688297.1 567522.3 631326.4 0 0 0 973126.8 0 645169 891269.2 1124018.6 1697712.4 447615.8 0 634185.5 542879.9 0 0 1458618.1 672518.2 0 794275.5 363764.8 412524.8 464592.2 1300337 0 464800.5 0 324481.6 0 489809.5 0 468181 427422.4 764325.6 381083.9 0 0 0 0 170.0143_70.9 C14128;C14357;C14358;C14359;C14399 CGH 2466;234-Trichlorobiphenyl;PCB 21;235-Trichlorobiphenyl;PCB 26;236-Trichlorobiphenyl;PCB 24;13-Dichloro-2-propanol M+H+NH4;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+ACN+H Multiple NA;NA;NA;NA;NA 170.0143 70.9 4;4;4;4;4 170.0327_62.6 1096066.7 1710908.9 3334647.5 5373962.5 1327189.6 0 0 1535648.1 2250002.5 1024073.3 1831325.7 857957.2 804671.2 0 1450708.8 4549896.8 2056665.3 1658462.6 5841273.3 7383256.6 4465331.8 0 1643098.6 710321.7 2054179.4 3801509.7 0 2917699.6 0 0 2171456.2 2428896.6 0 5161066 0 1031599.6 2556930.6 0 1953459.1 870106.6 567681.9 721973.8 0 0 1010252.6 1403659.5 1555214.3 1866375 1591145.7 0 1571978.3 1843357.4 5681261.6 3059242.1 0 0 0 3428600.5 0 3542786.8 373471.5 5689733.3 0 2979205.8 0 0 1376464.3 3819646.4 0 2363503.7 0 1497417.3 0 0 0 0 3806149.4 0 1497407.6 0 3456734.9 2466727.6 1003288.2 0 0 0 2243000.7 4671298.1 3078737.7 1597528 0 826541.8 318547.3 0 1488409.9 2264200.4 263240.1 1595921.9 0 927731.6 702557.4 0 1717900.9 0 0 0 0 0 1727808.8 0 1927512.2 0 3008360.2 2564966.5 2311995.3 1080586 0 1745496.5 0 669241.6 1675289.5 1565236.2 3564799 3463293.6 0 4138845.8 0 1087279.7 336970.1 0 4815366.2 1608447 0 0 6991613.6 2739849 0 0 1826412.9 0 0 4720352.6 0 0 0 0 0 2370924 3435237 2306976.2 3137600.3 0 1713095.1 604845 0 0 0 826067.9 735728.1 3738039.7 0 2034420.3 1623752.9 2367276.5 0 0 0 2946800.7 0 0 931442.9 0 0 3942976.4 0 2314063.7 1673330.5 1633588.8 0 0 0 822269.3 3164604.1 6121518.5 1127617.4 1464184.1 0 537725.4 0 0 7599032.1 3579578.7 947787 1439904.6 1196580.8 1054738 4892538.6 0 2803974.3 1717609.4 3605790.9 2014234.9 2492157.2 3619186 0 1252298.2 0 0 5584218.2 0 0 2470372.2 0 0 2173722.6 0 0 886997.3 6021896.6 0 695944.5 1174022.9 0 6662837.8 0 2657201.7 0 0 1826390.5 653579.2 1029611.9 0 0 609050.9 0 1307747.3 1032863.6 0 3362630.7 0 0 0 1306368.8 0 0 1893859.2 0 170.0327_62.6 C04437;C16186 1-(5-Phosphoribosyl)imidazole-4-acetate;L-Ascorbate 6-phosphate M+2H;M+2ACN+2H Multiple InChIKey=RDQUQBHPMYFYMX-XIWVQZPPSA-N;NA 170.0327 62.6 4;4 170.0409_86.8 2779678.6 8532973.9 6063623 5844192.1 8466841.8 5032853.2 3732734.6 7640139.8 5457610.8 8985018.5 5994034.9 6934622.5 6741557.3 8067665.8 6395040.2 3093240.2 6870468 9507627 7711301 5234208.3 7419394.6 7648352.2 2902305.1 5200743.8 5475650.7 13762879 11052171.2 5415483.7 18636109.9 3474733.2 6098579.4 6430577.4 4680911.6 8178065.6 13699154 8059246.6 6128946.7 5887475 8095239.6 8508867.6 4698613.4 6631654.2 6550717.4 6051288.9 11897327.9 18277549.7 6789141.3 6569232 6571856.4 5627057.3 18057111.4 19715900.3 16887228.5 15278955.9 5354277.7 6751882.1 5165668.3 8532241.4 5371869.8 10873438.5 5777761.6 14127600.6 11675606.4 6200463.4 10792724.1 9448055.8 4770139.5 5392587.7 8393663.3 6447662.9 8470707.3 5861699.9 5982688.4 7366192.8 14548628.5 14776127.2 5013213.1 7762473.1 6506679.4 5174911.7 5457508.9 12363555.2 6667192.1 4231945.9 3859535.6 7291215.8 4337670.6 6856480.5 5804856.2 4212874.9 5385175.3 5239561.6 6932161.8 2689099.8 3486520.1 4832867.3 5706611.1 9335076.5 6656159.1 15402271.9 15519700.7 11399804.4 9552550.1 5388377.7 7129003.1 6935718.6 6219064.1 9746746.4 5094983.9 9511220.5 10716839.2 6512666.2 6962384.3 6729550.9 7104629.1 7908168.3 4672957.7 5958732.9 5601435.7 5918946.5 5701380.9 6546946.2 6157758.1 7465499.7 6006701.8 5358896.5 10918116.9 5872276.9 4679178.6 6408233.9 4435533.8 5293292.7 6869105.2 6173264.8 5635644.1 4514126.2 6144608.1 9420046.1 5625917.1 5419557.6 9497216.3 6573598.3 6852008.1 5462607.1 6702682.5 7518136.8 15642714.9 14349807.3 27894758.9 11943354.4 13876337.6 1122952.9 7193535.6 4359319 5933248.1 2059890.7 1991389.3 6807365.4 5914134.3 8371550.1 5824609.1 6399754.1 3681941.1 4223405.5 4146762.6 15059548.3 3742821.4 4677688.9 5948307.9 5345679.5 4964591.6 6100518.1 6660174.8 16683215 2489009.4 4285645.5 6461943.6 12060961.3 8588493.9 7706849.6 6860836.9 12647475.6 3586590 6931363.4 7767976.6 6674562.3 10287423.6 6819267.5 10987003.3 5855448.1 7253762.4 8815664.4 9086851.8 12776480.1 7492500.8 11361129.8 12956048.4 6082234.7 16609354.7 18041210.8 10326824.9 7288017.2 7955177.7 6424961.8 10149382.8 5602152.3 6352314.1 8262604.6 17194374.6 3060306.4 7975622.3 6987030.3 4939953.7 12171446.6 8805573.3 3481634.6 10669544.9 11776582.8 7052239.3 7277175.7 7552899.2 11918157.3 16149101.4 14186017.7 12492795.2 7640384.7 4564724.8 10774379.2 6056812.9 5077073.9 10096594.9 9094439.6 5230105.1 4566511.1 9396300.7 3583946.5 6651084.1 7525161.4 3241415 3785427.6 6023013.5 3646269.1 6112313.5 4146659.2 2963849.3 8846183.2 2045212.8 170.0409_86.8 C00258 D-Glycerate;Glycerate;(R)-Glycerate;Glyceric acid M+ACN+Na Unique InChIKey=RBNPOMFGQQGHHO-UWTATZPHSA-N 170.0409 86.8 4 170.0482_95.5 2520703.1 7640766.9 6203258.3 5944173.3 3360911.2 3788085.2 1175850.5 1182725 1215335 3411475.3 2210863.3 2347335.1 1493777.5 5847211.2 1984085.7 276102.2 970335.9 1966563.6 784511.8 748041.9 881037.3 4025857.9 596232.4 705511.7 693525.4 6759972.8 7167843.6 440937.4 7154246.2 1992285.5 786034.4 741108.4 2378246 945172.2 7685580.3 2182395.9 961517.2 1269602.7 1753791.5 989833.3 1119179.5 1710428.3 1618720.5 326726.1 2148262.3 5668068.1 853565.9 1647604.1 2526697.1 2433060.7 6480131.6 7868822.7 8896461.8 10190402.7 1846091 2497651.5 2150602.5 1726083.4 2469972.5 1286922.3 1743911.1 3071551.9 2962466.2 1563976.9 2437222.2 1608349.5 1275633.5 1264534.5 2014729.2 1735829.7 1936450.2 1229311.8 2208153.5 1277553.9 8928600.8 8713166.7 1286800.8 3887840.5 1322252 1503077.7 1772672.8 1975983.4 1995280.9 1745214.3 1228212 1411382 1271031.2 1730138.1 1271431.3 1331039 1288738.3 1710471.4 920876.3 1180072.1 1457742.1 1430870.4 1299815.9 3696243 4135979.4 7970111.4 10105315.5 6645998.7 5519565.6 2747383.1 3291133.1 1874852.6 2321112.6 4781648.9 1113534.9 4202418.1 2146484.7 2208615.9 1534885.9 1431804.1 1318325.7 1676240.9 1745461.9 1033505.4 2976416.4 1294934.2 1202388 1632990.2 1587683.4 4370895.8 1382274 1111807.1 1678935.3 1687740 1134013.7 2404541.3 867729.4 1100449.2 1649554.6 2165006.4 807782.4 998706.4 1044914 2111236.6 1135012.3 1586770.1 2674735.9 1727890.1 1509653.9 1354080.6 2807425.5 1574717.6 9860167.5 3902322.9 10991205.2 7594082.6 4579150.9 639207.1 2226483.3 925294.2 2177308.1 1812286.9 1939265.7 1338180.7 744099.1 782864.9 1204435.6 812202.6 983043 904942.9 1716981.8 8994988.6 2334940.7 1663846.7 1293761.9 1048775.9 1130325.3 2329657.4 1130485.7 10506057.9 1095280.8 990609.7 1482163.8 1469220.5 5386625.4 5757172.6 1623605.9 4453315.8 969394.3 1235559.9 906157.8 1248945.7 1438071.8 1777457.4 4871680.2 3132327.8 1363471.9 1299741.5 2336745.3 2427094.9 845440.9 2933932.2 5281124.8 3558610.1 6822085.3 10061638 5963381.2 7455687.4 911392.9 2128891.6 2193656.9 1145055.3 819272.6 1158083.7 1163809.2 1072033.9 3065932.8 2841581.2 7425357.3 771366.2 2686604.8 1027979.6 2273503 2525235.8 3482527.5 2910890.3 890801.4 917350.6 6779386.3 9220022.7 3233142.6 1279364.9 2725859 2983376.8 1543241.2 2473903.9 1253501.6 2205200.7 3925721 1825004 1420575.7 741991.3 3342657.7 1334853.5 693113.4 471639.9 2077838.2 497613.4 1017021.4 2027482.3 1687425.5 2789859.7 864845 170.0482_95.5 C11214 Thiocarbohydrazide;13-Diamino-2-thiourea M+ACN+Na Unique NA 170.0482 95.5 2 170.0554_77.7 2486862.8 1040405.2 1358866.6 1295782.2 2283953.7 2416215.4 2567772.3 2331075.8 2395411.3 1343726 2128413 2407115.5 1859644.7 1775897.6 2511173 2422414.9 2088963.8 2462488 2340169.2 2245054.2 2584111.4 2689198.4 2295876.1 2019067.5 2474657.7 1356524.4 1285435.5 2183973.2 3185397.8 1522475.9 2332799.5 2432223.5 1885478.5 1962120.1 2326413.8 1634168.3 2086985.6 2761074.7 2440056.8 2116730.1 2068406.9 2259827.4 2059626.1 2373323.9 2473660.2 3251060.1 2606414.7 2199635.7 1149310.1 1059845.8 1035298.6 1093155.4 1758990.9 2320664.7 2485382.5 2025043 1928471 1968428.2 1918356.5 2442575.3 3071789.6 1962515.9 2131692.8 2068630 2660496 2920940 2536596.9 2168599.4 1998295 2869233.7 1478756.3 2225073 2349099.8 3052255.2 1345868.7 1718783.8 2124592.6 3370750.3 2093477.1 2173364 2128635 2508827.2 3520295.6 1870270.2 2096799 1549330.2 2020640.5 2204566.1 2592991.7 1810706.5 2626185 2161318.3 2073138.7 2359736.4 1991230.9 2200927.3 2277770.3 1268537.4 1200049 1121577.3 1382431 1284209 1385114.5 2197899.6 2114528.6 2541546.8 2475601 2165653.4 2209426.4 2357141.4 2437913.8 2368483.4 2610941.6 2242675.1 2195612.8 2054961.7 1969285.2 1740412.2 1911731.2 1985733.2 2130878 2188947.3 2001946.7 1399592.8 2219311.9 2010647.9 5083014.3 1887375.5 1719680.9 2077394.2 1907036.7 2024632.2 2213000.5 2340931.5 2096770 1880016.8 2358212.1 0 2081402.8 2090594.5 2398506.5 1975189.6 2136525.2 2021710.6 2466562.1 2966034.6 1868085.2 2591394.3 2725521.2 706616.4 2317796.3 555232.1 2035427.2 1515977.9 2395370.7 1649932.7 1941772.8 1857228 1516383.9 2345472.2 2310006.6 2312666.9 1769702.3 2113558.8 2145372.6 3520037.3 1960793.9 1871704 2284580.1 2627832.6 1952744.3 2597000.3 2322742.9 1809095.3 846425.1 1942325.5 2385612.6 2907846.5 2368103.9 2274266.6 2207687.7 2207739.4 1973761.5 2123125.1 2088766.8 2387430.4 2420149.4 2275131.5 2740067.5 2064870.6 2122862.1 2667137.2 2551306.7 2324701.3 2650747 2388147.7 2066515.2 1870127.2 1008094.4 1234284.2 1207564.2 1290602.7 2722789.8 2083221.2 2326172.6 2764107.9 2765858.7 2818861.9 2504786.1 1860797 2492068.1 2507780.1 2072219.8 2550402.6 2198999.7 2699741.2 3176507.9 2484788 2380921.9 2614244.3 2431250.1 2533795.5 1892999.2 1462581.7 2056509.5 2725050.3 2122422.5 2171847.9 1653701.1 2463645.5 2119198.8 1990027.6 2878410.5 1697641.5 0 1997771.7 2218739.6 2602158 1916945.9 1917692 1964758 2238867.1 2175792.2 1052478.5 1011258.2 886166.4 1833995.6 170.0554_77.7 C00813;C03495;C11116;C13403;C20775 Barbiturate;Barbituric acid;Malonylurea;Deoxy-5-methylcytidylate;5-Methyldeoxycytidine 5-phosphate;1-Methylparabanic acid;Imidazolidinetrione methyl-;Sodium caffeine benzoate;beta-Citryl-L-glutamate;beta-Citrylglutamate M+ACN+H;M+H+NH4;M+ACN+H;M+2H;M+H+NH4 Multiple InChIKey=HNYOPLTXPVRDBG-UHFFFAOYSA-N;NA;NA;NA;NA 170.0554 77.7 4;4;4;4;4 170.0609_65.6 29516190.1 14998460.5 20020360.3 18083439.4 32239416.5 32204274.2 32206787.2 34232373.9 34829505.1 17173288.1 29706653.8 33277113.6 30667427.9 31795879.5 35531450.4 32635309.3 30591922.9 39476971.5 36235304.5 34690972.9 29363580 36564674.6 29652305.1 32823481.9 34281552 20158391.3 18605613 30175972.2 40037119.1 26748435.6 32977276.2 34297592.3 28390600.2 24761454 45863994.2 27917901.4 30577210.5 34519606.8 37752835.6 32999205.4 27337790.2 31267589.6 31255673.9 30949363.1 30185775 35916848 33336255.6 32053534 15958814 15898780.9 17001929.1 14982188.2 28586044.7 23537579.5 30193986.6 28622421 29773586.8 30170509.3 28961357.6 33449941.3 39520442.4 38393674.8 32349958.4 30013350.9 41522954 38389547.5 34446979.4 28683245.5 34631626.6 38321218.2 31822348.3 29708695.8 28884056.9 37032005.4 22528980.7 26391548.8 27694592.8 34997485 32290224.7 36011160.9 29601941.8 38730057.4 50642640.7 24791465.1 31347093.1 32128929.5 28021034.3 29208445.1 34467984.3 23260308.8 37291587.2 23970207.2 27348626.6 31942274.1 24201551 30618230.2 32070749.3 15422536.7 14527958.4 21127638.3 23318109.2 20883643 20684739.7 30019265.9 30550752.7 28419608.9 35104939.5 29735562.4 29780201 35712720.4 35500718.2 30813705.6 35771398.3 33522808 34217000.4 27387506 29843402.8 26538163.3 27494774.9 25443777.3 29559570.2 33594775 28059362.4 20472925.1 29449010.4 27450606 63939689.3 29197337.2 26165461.2 29708372.2 27498700 26646960.4 34398787.8 34041168 27131531.9 25489433.6 31854342.2 33219169.6 26630812.4 30014773.5 31780949.2 29970602.5 30849158.8 28011023 33565068.5 38056910 32183554.1 32565370.4 54517817.6 25028748.8 56713210.7 9948201.8 28485714.2 23257059.2 30294160.7 26353720 27455020.4 25907058.3 23459879.8 36004473.3 30036053.9 34354471.9 22995357.5 25852341.6 32907906.8 43815302.8 25303060.6 28435130.5 28933667.7 31431327 27531753.8 33071742.2 31509718.4 42218590.9 12853599.6 30070630 32566839.9 39292550.8 29668580.1 35729725.1 32235724.1 31929112 28111827.9 29118586.9 33577442.5 30469748.3 34650930.8 29212307.9 32787845.3 32361308.3 31894754.7 28567546.8 31564721.2 36215477.4 31960750.5 32448814.2 27847851 28550848.6 20015791.9 19574305.2 19032144.7 19190856.2 36795374.4 28566734.9 34850993.7 39467352 33008702.5 38028089.2 37465031.9 27041240.3 31365064.1 28055042.2 30805625.8 39323024.9 33314673.5 35619284.8 35368666.2 20912185.3 26789707.9 36013944.4 34110084.4 35248589.4 23932271.2 24989920.8 33495223.9 38574980.5 36469718 33508553.3 26405243.6 34658269.6 29446607.4 27888383.1 27405995.7 23944904.6 48835437.1 29073300.8 27925022.1 35839477 24268177.1 31575904.7 30138585.8 35460041 29742406.7 17175568.9 16448995.7 16861188 24598048.4 170.0609_65.6 C00225;C16472;C16473;C16626;C19472;C19475 Methyl viologen;Paraquat dichloride;11-Dimethyl-44-bipyridinium dichloride;3-Fluorocatechol;4-Fluorocatechol;Albendazole sulfone;6-Nitrobenzoapyrene;3-Nitroperylene M+2ACN+2H;M+ACN+H;M+ACN+H;M+ACN+2H;M+ACN+2H;M+ACN+2H Multiple InChIKey=FIKAKWIAUPDISJ-UHFFFAOYSA-L;NA;NA;InChIKey=CLSJYOLYMZNKJB-UHFFFAOYSA-N;NA;NA 170.0609 65.6 4;4;4;4;4;4 170.0791_89.6 0 988664.2 0 1183686 0 3424732.3 0 0 0 1013368.9 2524247 1870198.8 751634.4 4453702 1416286.4 0 0 2794742.4 1764783.2 0 0 4850938.7 26636.1 548612.4 0 0 0 1672287.7 4757985.5 998823.3 0 474875.4 2228705.6 0 4564902.1 1608942.2 1306644.5 801891.9 1578759.6 652852.7 0 1575668.8 1069545.3 0 1177816.2 4551998.2 205399.2 3257403.3 601798.9 0 2434264.8 0 1570551.8 0 2046475.8 5944964.2 0 2417796.2 3318110.9 0 3162146.5 3282408.1 4210261.3 1256325.8 0 2265368.7 3012330.5 0 0 1755956.3 3706367.9 0 2331378.7 0 0 0 72346.9 2031943.6 84822 0 2761527.9 2602301.2 4169770.9 525750.7 1947958.3 0 1439773.4 796466.3 0 687464.9 1711397.3 1631649.5 1308140.8 0 939366.6 54856.7 0 793414.2 1045017.9 0 1350711.1 0 2470735.1 0 0 2360397.3 0 2672218.1 1615791.8 5451020.2 1957280.6 1532918.7 0 994657.1 3703919 0 2017270.4 996162.3 3520337.2 863334.1 1059593.7 785202.5 1122993.3 2115133.7 0 889010.4 1618619.8 0 698010.9 3731978.2 55773 1314206 2323920.5 0 0 868139.7 979733 220269.1 820059.5 1091911.5 0 0 0 83521.5 4163023.7 0 0 0 0 0 0 0 695369.1 954070.9 2089610.1 1189240.4 0 0 0 0 1980031.6 0 527343.3 0 0 3173846.6 2060773.4 5388571.6 1314761.1 1006.5 0 921300.1 2535905.1 2318598.7 0 99153 2414939.3 236976.9 3489059.7 2826742 0 3598160.3 3673247.5 0 2129065 340508.7 0 1221121.4 4969918.2 0 0 0 2346038.9 0 0 1752596.6 957049.9 0 0 0 1432415.1 1481483.6 1366234.3 1635168.3 2023000.4 641468.7 0 0 1888932.6 1914841.3 2743745.3 2484931.7 5715187.1 0 2249835.9 0 895844.5 2041669.1 2682249.1 0 623176.2 389161.3 0 1236421.3 2093007.3 2504289.6 3254800.5 2727071 1281270.1 2209055.8 1274796.6 2570657.2 0 1371667.3 2597610.8 0 2176066.9 1045192.6 1085403.7 944660.5 8504365.8 267812.6 0 0 699949.5 1090631.2 0 170.0791_89.6 C17368 8-Dehydroxythienamycin;8-Deshydroxythienamycin;Deshydroxythienamycin;NS-5 M+2ACN+2H Unique NA 170.0791 89.6 4 170.0924_84 317069187.2 370310904.2 351244277.6 337859792.6 483523589.9 602525549.6 307295380.3 264189535.3 318254954.7 523529563.3 475144248.5 457082914.4 414496079.1 1031826239 428812046 215579568.4 271614801.4 541358664.4 439999697 251151163.4 308493205.1 1013129231 289819815 263588282.3 371632687.4 314971029.9 348179116 451730654.6 1511833918 555117680.4 290930405 304224686.9 526515366.7 271226762.5 1165281056 525090928.8 254865986.1 356258853.1 529463268.3 443855644.1 243715082.9 519285733 431348907.7 242199008.9 559338261.4 792133111.4 259711253.7 562251594.8 333763540.3 315532208.1 372164406.6 532096937.8 714973048.2 623698144.7 567837503.5 717006031.8 448314706.8 525824098.1 696674004.5 248872483.7 414933124.2 1218310259 872334633 478188971.5 467995892.8 429905831.6 502905305.9 344446187.4 934398266.7 535671883.7 856485843.8 143691942.1 741573780.1 152531620.2 520467092.6 444322651.8 67272892.6 826233391.2 200982814.5 355691574.2 444052599.4 424077566.9 718254074.3 164627670.2 355247278.1 431470739.1 416486264 436937794.8 253424895.3 247914915.8 371527113.9 432662072.1 327757736.7 86524317.3 186263380.8 244232852.1 317935716.1 258351766.7 238233171.2 412641193 513720542.7 330969842.4 276568060.8 476765188.9 506148064.1 390094740.4 539687192.2 777255465.6 307559013.6 866805181.8 280955514.1 534642961.3 360790611 233025889.4 250381976.6 476215245.7 477552414.1 172914881.4 942177092.7 390306501.2 197024079 292433364.6 388443702.7 329685908.9 198895709.2 255745006.5 370298126.7 381853767.6 122614424.8 728746685.9 327584729.6 247187547.1 528830444.8 569152702.4 313959647.2 227105672.8 443290062.8 304453438.7 474630320.7 300238558.9 636006508.1 586570025.8 261842032.2 338881224.4 863620203.4 590551869.5 664554750.1 631512022.6 1290443455 463362963.7 733066985.6 140519634.4 611483455.3 311379332.2 448937469.9 378489995.9 129279931.9 265326012.8 269965646.6 274547348.6 416334667.3 303686437.4 234191949.4 214307494.4 455725437.6 1272952956 529134428.8 410060161.7 309882382.4 179650757.5 248113317.1 517774172.7 470163161.7 583339357.9 180382675.2 194256267.1 322546882.3 370662261.4 1080041457 837381920.8 371828638.8 874789101.4 396079919.2 251809403.3 395288020.6 392288356.9 367122308.1 419954787.2 1169300346 592616903.1 288126793.6 375718436.6 697663852.2 469403225.8 381145092.1 699632981 488714410 290724874 464552378 473852476.9 279193584.2 281333998.6 201165420 398078741.9 640441304.8 215077378.6 261664937.6 506026449.7 500732182.5 305723048 658776520.2 661984353.4 1464202132 316583393.3 787292764.5 196364914.3 536025139.2 534274517.5 676555284.1 668033085.6 196282788.7 274780765 382981093.1 385597907 662848170.6 388457123.1 668198936.4 737469441.7 492568452.6 684331633.7 561411738.7 641269379.3 586957222.7 428936570.7 724866063.6 126109090.2 984445532.2 341030448.8 276636652.9 378094565.6 565156157.6 213830660.1 143381399.6 229754363.6 212359356.8 289975399.8 252128098.8 170.0924_84 C01152;C01152 Nalpha-Methylhistidine;N-Methyl-L-histidine;N(pi)-Methyl-L-histidine;N-pros-Methyl-L-histidine;3-Methylhistidine;1-Methylhistidine M+H;M+H Multiple InChIKey=BRMWTNUJHUMWMS-LURJTMIESA-N;InChIKey=BRMWTNUJHUMWMS-LURJTMIESA-N 170.0924 84 1;1 170.0964_134.3 3096869.8 2245534.9 2437308.9 2968918.3 2264672.4 3016829.6 2586623.2 3511111.3 3544031.9 2193171.2 1673204.6 2403406.9 3097488.9 3749230.1 2316842.5 3888087.4 3688756.6 2213209.4 2730469.5 3842147.3 4195659.8 6558886.7 5141959.4 4966543.9 2927624.9 3749102.1 4373620.4 6212510.2 6115081.8 5462160.1 4301893.3 3733362.4 2735240.3 3515758.9 5712851.9 3792256.8 5403374.8 4911296.8 2921768.6 2389893.7 4202564.6 3137917.5 3376782.8 4569706.6 3173740.6 5091739.4 2491897 3109378.7 2361124.2 4640299.1 4649913.9 4803872.2 4406215.9 3874143.4 3515401.5 5293791.1 4324699.4 3427368.4 3504363.2 2927039.2 3354915.9 6537028.9 2246295.1 4119239.4 4488241.5 3565033.5 8737710.6 3294918.6 3587669.6 5097194.8 3338190.4 4596936.1 3737592.4 3615714.5 2541634.8 4603049.8 4708053.7 4441646.4 2726351.8 2824764 2214534.7 3695922.7 2357628 3945591.1 2677764.6 3105865 1833309.1 2549749.9 3570608.2 3256808.2 2679813.9 2821155.8 2237407.4 3703281.1 3452657.6 2931668.4 2412081.2 3118444.5 3756124.5 0 3193005.8 4514683.6 4764197.5 1991636.5 3343760.8 3008874.9 2724144.1 5929863.5 3154315.2 2064309.2 4214773.1 5060847 5773572.2 4652496.4 4018184.4 5279629.1 3493597.2 4220142.6 1979200.5 4073604.7 4140479 3299339.3 3347299.3 3391288.3 5339406 4888778.2 3175668.5 3346875 4335371.6 2560208.9 2601147.1 2811250.4 3479130.8 3834349.6 3215931.5 4162585.2 3013446.2 2677047 2199685 2633493.1 2129733.1 2575237.2 2360786.4 2999605.1 2649660.9 5156289.3 3125318.2 1389817.8 3361985.1 3017773.9 2760246 4971668.1 4009359.2 3358434.1 5337833.8 1928870.9 5132842 2986729.7 4087933.9 3062011.3 4279821.4 3688930.2 4148054.4 4762976.5 2922211.3 4556416.5 3166890.6 3716995.8 4571567.8 5726091.2 3987372.2 3250811.7 3324021.2 3614388.3 5872853.5 5019029 4336293.4 4586059.4 2272766.3 717277.8 4626363.9 3073553.3 2538253.5 4343362.3 3798129.1 4116290.2 4599312.2 2857759.9 1957922.9 4146324.8 2813963.2 3239265 1342599.7 2292293.5 4347712.4 1378533.4 2894378.8 4874513.8 2280330.8 2579607.9 3851493.9 4021334.3 3489285.4 4037786 3075907.3 4564009.2 4863311.1 3407510.9 2564342.5 3211964.8 2432147.2 3962224.1 4202960.3 3422223 870260.1 4189563.4 3832048.1 2028403.6 1844173.7 2208637 4894142.3 5918145.9 2976505 3136227.1 4760786.5 2682210.5 4157626.1 3346697.9 3175873.9 4409692.3 3089605.2 3167240.2 3123865.1 2724979.7 7561672.2 5097461 6133799 3734975.6 3204456 3683907.2 4159590.2 5726445.5 3853505 3410887.5 2750725.4 3608864.9 2411543.4 170.0964_134.3 C10998;C11016;C19319 4-Aminobiphenyl;Diphenylamine;NN-Diphenylamine;5-Aminoacenaphthene;5-Acenaphthenamine M+H;M+H;M+H Multiple InChIKey=DMVOXQPQNTYEKQ-UHFFFAOYSA-N;InChIKey=DMBHHRLKUKUOEG-UHFFFAOYSA-N;NA 170.0964 134.3 3;3;3 170.0965_19.7 1614186.4 1226794.8 1489583.5 1173140.8 1363548.2 1303782 1143708.5 1622583 1237429.9 1159892.2 1202443.1 1369995.2 1211841.2 2528003.4 1436107.7 1485025 1827625.1 1580704.5 1835187.1 2039939 1775712.2 1849767.7 1927525.9 1837693.5 1559782.9 1751323 2021695.6 2010117.4 2088597.8 1850738.1 2404994.2 1854651.1 1835778.9 2266789.3 2343107.3 1712609.2 2259785.8 2070180.9 1912516.9 1627030.2 2015532.1 1653997.5 1337269.9 1484963.8 1463040 1931055 2006024.8 1610266.3 1418025.9 1925523.3 1773569.9 1875776.3 1834286 1722388.6 2100612.3 1908402.6 1614548.4 1856665.2 1898527 1799455.5 1614468.3 1695852.7 1814390 2005819.1 1834754.4 1773407.2 1993084.4 2297755.3 1856477.9 1945292.4 2311734 1818169.7 1652092.9 1537502.5 2187511.4 3344704.9 1447067.7 1582748.1 1514961.2 1615092.3 1567636.8 1486155.5 1561212.7 1521637.8 1477134.2 1426979.6 1310865.1 1411037.3 1440430.1 1292516.8 1244868.7 1570084 1345260.4 1578869 1325256.5 1316462.5 1399118.6 1393123.2 1503796.2 1496010.2 1599919.9 1538386.8 1416450.3 1821145.7 1659028.8 1856317 1554414.1 1701655.7 1667765.1 1820782.6 1734920.9 1948907.6 1960089.4 2040287.6 1751018.1 1762428.8 1851417.9 1659997.3 1742970.5 1837094.9 1620405.7 1688230.9 1636806.8 1430801.7 1546200.9 1382138.8 2383012.6 1797057 1508466.2 1459846.5 1638460.6 1480562.3 1455585 1610588.6 1929468.6 1421499.4 1350002.2 3444123.5 1360792.3 1108990.3 1443673.3 1531819.8 1431531.6 1402656.2 1348828.7 1631545.4 1487231.7 1229640.3 1632898 1463095.4 1289310.4 1384734.6 1224626.5 1563087.6 2202497.7 1381162.3 1358595.2 1741911.1 1544378.7 1410295.6 1512911.4 1347868.1 1790782 1430188.9 1128709.1 2056000.2 1619135.2 2037431.2 1819111.2 1804195.9 1869404.1 1558966.3 1948836.4 1748744.2 1560484.5 1759391.4 1939093.9 1470399 1756096.6 1618051.7 1490345.7 2194863.2 1746398.6 1609311.8 1773228.7 2405729.5 1863172.5 1699360.5 1555496.3 1504507.1 2163808.6 1904091.9 1637166.8 2326932.1 1017371.1 1312009.4 1169010.2 2425553.5 1928682.4 1229553.2 1582943.6 1451710.6 1567447.4 2027314.8 1522563 1922887 1915833 1999394.8 1704175.6 1551654.6 1851654.6 1610413 1678138.2 1586325.8 1536014.3 1369302.7 1575443.7 1658092 1594121.1 1734129 1446067.5 1667182.3 1864583 1425641.8 1487247.8 1878567.8 1783118.4 2042269 1166166 1821068.9 1596138.9 1860719.3 1824221.6 1704824 3613292.7 1958953.2 1932379.4 2097745.7 2041371.4 1744989.6 1748542.6 1565728.5 1758073 1575028.4 1435949.6 1277458.6 1663988.5 170.0965_19.7 C10998;C11016;C19319 4-Aminobiphenyl;Diphenylamine;NN-Diphenylamine;5-Aminoacenaphthene;5-Acenaphthenamine M+H;M+H;M+H Multiple InChIKey=DMVOXQPQNTYEKQ-UHFFFAOYSA-N;InChIKey=DMBHHRLKUKUOEG-UHFFFAOYSA-N;NA 170.0965 19.7 3;3;3 170.1064_87.2 0 0 0 1363278.5 1342024.2 1528025.1 0 0 0 1671466 2110811.9 0 0 2781328.9 0 0 0 1678536.7 0 0 0 2682959.8 0 0 0 6099087.8 538141.8 0 4322338.1 0 0 0 0 0 2146332.7 1123666.3 0 0 1469857.9 1095192 4235931.8 939441.5 859330.5 0 0 3238392.5 0 1558536.6 793490.6 0 2682179.7 0 0 0 2411475.8 1003346.1 0 0 2004581.9 0 0 4192854.1 0 2023523.7 0 3576053.7 0 0 0 0 0 0 2156828 0 0 0 109525.6 836396.1 5645648.7 0 1327436.3 0 2743857.3 0 0 0 0 748384.6 0 0 1196522.1 731741.9 2655754.5 0 0 0 0 2388947.7 1507833.9 0 0 0 0 0 0 0 0 1539328.8 1900964.5 1492429.4 0 1031257 0 0 0 0 1047522.5 0 1288309 0 4070252.3 0 0 4097087.5 0 0 0 0 0 0 3831666.3 0 581208 0 0 0 0 0 717071.4 0 1781578.3 1031949.3 0 0 0 0 0 0 0 0 0 0 4105545.7 0 1692168.1 1483853.4 0 0 0 0 342123.4 0 0 0 0 3059074 645438.8 0 0 0 0 669218.6 0 4489585 2255941.6 0 0 0 3405540.1 1420897.6 0 2949490.1 2115899.3 0 0 0 0 304875.3 2657660.7 0 0 0 1601759.3 0 0 1442793.2 1864753.3 0 0 0 601662.6 1083481.9 0 2024184.4 1803353.4 0 0 821102.1 1187181.9 0 1387262.5 1905760.8 2583425.4 0 2228347.5 0 2461013.8 1759985.2 2283880.1 1302182.1 0 0 0 0 0 7323738.2 1631074.8 888406.8 1838731.2 1708251.8 2689890.1 1477200.5 2287340.2 0 0 0 2846849.9 0 4872243.7 0 1071270 0 0 1656349.2 0 0 0 170.1064_87.2 C09019;C09041;C09139;C10940;C14339;C15206 1-Acetylaspidoalbidine;Aspidospermatine;Coronaridine;(-)-Coronaridine;Epicainide;33-Dimethylbisphenol A;22-Bis(4-hydroxy-3-methylphenyl)propane;33-Bis(4-hydroxyphenyl)pentane;44-(1-Ethylpropane-11-diyl)diphenol M+2H;M+2H;M+2H;M+2H;M+2ACN+2H;M+2ACN+2H Multiple NA;InChIKey=CCNTUVFHVFQEJI-SYZQJQIINA-N;NA;NA;NA;NA 170.1064 87.2 4;4;4;4;4;4 170.1176_210.3 1501759.1 1361862.5 500802.5 695176.2 228370 545449 1526188.9 898346.8 735187.7 879639.3 1335918.2 961501.5 427390.2 1036901.4 638087.5 1627068.9 1290762 1222023.2 1479610.5 1445912.7 1795549.8 1027295.2 695075 945112.5 512403.4 1274570.2 1689094.9 1560182 1241165.8 1208040.7 1733608.1 1688384.5 862168.3 1135360.1 1097615.4 538222.5 658108.8 1176447.9 1230175.5 798046.2 800952.7 696375.4 878370.4 1252021.2 1270883.2 1025451.3 1246627.9 709106.7 1193302.6 1574594.7 1772598.5 1369234.4 1041177.8 1227780.4 1197657.5 403157 932503.8 1426383.3 1251178.7 860836.6 1026240.2 1641196.9 1112195.4 1067122.5 1000913.9 1113692.6 1397466.1 980764.1 1089731.7 1023505.3 1607301.4 1596105.7 674124.8 998623.3 1515743.1 1296880.8 1785870.2 377180.7 397729.7 1612838.6 1512272.7 869886.9 1423431.5 1380732.1 1079131.5 534939.9 852494.9 469694.6 964471.9 370821.3 733121.7 1333319.9 1828128.5 816101.8 1595076.2 576118 604931.2 1693640.9 1391205 1199090.3 1521287.4 1207678.8 1061240.6 665520.4 879530.6 1071233.6 741008.1 1382117 970344.2 1515227.2 561041.3 1155522.2 1566186.3 1313508.5 1143031.5 491812.1 1545824.7 1288916.3 802596.7 793157.1 953345.4 749926.6 1013982.9 1896991.3 1145553.5 684168.2 1255666.1 623719 950900.8 474078.6 858058.1 1018373.4 916519.8 921580.4 1004835.8 1097698.2 1133493.5 1154587.7 1530922 1376209.9 1733004.5 743662.5 869150.8 2234007.8 774150 1211983.3 593742 1540431.7 2253781.5 1223724.6 1977889.1 739982.9 1315958.9 1886062.9 1444206 1404766.4 433808.6 709513.5 1188927.7 1530384.5 585785.4 1420419.2 802373 1079164.5 448555.4 2122989.2 1091547.6 1413091 1004029.2 811933.9 1164826.8 395009.6 1156393.3 1294014.9 1491161.1 836862.5 1238917.9 1099479.3 1572553 930481.1 1049848.9 1491137.4 1362744.3 837039.9 1058400.4 1451822.5 709301.7 881015.5 582937.5 1442238.5 1335457.6 1019172.4 931692.3 444833.4 602374.1 822110.9 1786829.3 1214250.6 1149699 920759.9 1087615.8 1435151.7 1348516.2 1684000.4 1365399.7 1467588.3 1038344.2 857763.3 1126215.7 1218455.4 1489491 1182090.5 1162987.5 1062903.3 1083722.2 634921 859049.4 1647983.7 1328494.2 700270.3 937446.9 695233.9 2324216.7 1363766.3 739992.9 2135717.5 1044170.6 1371544.3 669100.5 466538.1 518084.6 629169.7 1397897.5 540749.4 1157981 453000.1 1534847.7 1053810.4 1609628.8 793997 953000.7 935174.1 1645778.2 1433070.4 1014500.1 1564324.8 802003.4 170.1176_210.3 C17730 Piperidione;33-Diethyl-24-dioxopiperidine M+H Unique NA 170.1176 210.3 3 170.1177_33.6 6172786 15129755.5 2640067.1 965460.8 1198976.9 719122.4 924730.3 4085191.4 1276878.2 4038927 775784.8 697018.1 602225 400776.2 2008545.4 1494076.7 410706.4 885541.4 1303278.5 963556 3657086.8 1829724.7 830187.8 1209376.2 2159862.3 3131321.8 3756907.6 416573.2 1750097.7 2112896.2 1499726.4 2772046.1 1956534.9 2182577.4 1787359.5 1399409.2 2472590.5 1212518.3 1180231.9 1757809.6 1439188.5 2878493.3 1927529.4 2539162.6 5019112.4 3451685.4 1507303.3 943071.6 1295077.7 1523171.2 15108966.9 7303719 1337811.3 1081422.7 1732926.1 3422485.8 668500 1982863.2 11041924.6 814491.8 1149860.5 446571.2 5180472.5 3372925 414622.3 653007.2 6680215.5 472964.1 11965509.2 1306853 967440.3 1515052.6 1166556.6 1770969.7 1218324.6 1421268.5 1822193.8 1621742.1 1014830.3 770162.4 2205956.3 3156842.4 1181359.3 1199005.1 1250328.3 15834908.6 2010662.9 2168328.3 1570736.2 1491311.8 697111 2875119.7 1050348.9 983830.6 1467158.4 919384.5 974966.2 964105.7 1455398.6 7273157.9 9237705.4 1531517.5 1379204.8 2105335.8 2123522.3 1857273.5 1231131.4 1814140.1 1765969.2 3417748.8 1051183.4 4086057 1837352.4 18816387.1 1218095.8 5054892 4113175 1525601.2 2003970.7 1089587.2 818105 1621370 1112917.9 1282857.8 1603192.4 5196699.9 1022936.2 2354614.7 1068472.9 1355580.1 3961814.2 1235254.3 1977656.8 1781786.6 2147968.9 980999.3 940357.3 1376211 914879 1486199 1585080.4 4381995.8 1703735.1 1175296.6 896856.6 3259536 1258347.9 1447198.1 12941579 11623316.7 443464.2 545418.3 1502271.8 3850896.9 333319.8 1308369.1 1709301.6 765395.9 471679.9 4371479.7 146260.8 483954 125191.7 1809502.2 4534321.2 3253258.8 403126.4 2307897.9 511011.1 32434.3 866973.3 1548640.4 1066924.2 886247.2 1943979.9 3740506.1 1328017.8 11598111.3 1539643.7 8862005.7 814273.9 2100313.3 2451767.3 179020 5053550.8 2042759.6 1422371 375735 635820.5 785628 1285752.6 1121031.3 1726348.6 6934243 2420252.2 4870347.5 668215.3 1592803.4 10525524.1 11366024.8 210291.3 2135010.9 145041.1 2526543.7 551280.5 595866.2 3442941.2 193273.9 938813.6 539303.7 11304590.7 11089586.4 1240075 892524 2151651 3003204.6 1650226 0 1985419.1 322475.8 530832.5 3439009.8 1404891.7 478277.9 978044.9 1139652.8 2424356.7 1377525.8 4439012.3 2109377 572075.8 2424816.6 623784.7 3956929.1 1169873.9 1990176.8 1982419.5 980381.4 1166984.3 3381899.5 3461767.2 451495.6 2132166.8 2810680.2 1349763.7 10424020 3200581.7 170.1177_33.6 C17730 Piperidione;33-Diethyl-24-dioxopiperidine M+H Unique NA 170.1177 33.6 3 170.133_86.1 0 1304197.2 0 576698.6 1314720.6 2428880.1 0 0 0 1220834.2 1035234.6 943796.6 646958.4 3379486.4 694422.5 0 0 953808.6 391902.2 0 0 2999838.3 0 0 0 565140.8 0 299699.5 4419613.5 946804.3 0 0 925858 0 2740611.8 921135.5 0 0 801876 657410.6 0 908680.8 636821.1 0 734206.7 1980417.4 0 942215.7 1460253.7 0 1123647.2 762091 1095913.4 0 1873228.8 1809402.4 0 172285.5 1647322.9 0 99097.1 2274689.5 1633735.4 849801.4 0 1108569.2 4100493.6 497495.4 1425325.8 714141.5 1506258.1 0 1172904.5 0 0 0 1033607.9 2279554.8 411726.9 0 788073 0 1155557.2 0 517158.8 0 4196023.7 0 0 412634.6 0 679004.8 2080222.4 0 0 0 0 792156.4 643529.7 1243003.8 1520176.2 0 1162576.9 2364074.3 1596873.5 1720624 2163496.5 3200068.4 1005334.8 3454895.2 326623.8 811003.4 0 0 0 462031.5 555589.3 0 1243188.5 417417.2 1622135.3 0 519154.6 667341.4 0 823136.8 0 0 0 810098.9 1844576 0 554369.6 0 0 0 234616.3 0 276190 0 1326096 431114 0 319330.2 1476618.5 0 1233410.8 1854995 4049439.9 0 3838834.5 0 1476843.2 0 1151236.8 721467.2 0 0 0 0 1281890 0 0 0 619884.5 2859798.8 886319.1 1436764.4 0 0 0 650806.1 0 2544725.7 0 0 0 0 2808474.1 1486443.3 0 2879305.5 224985.3 0 0 0 0 362960.4 2740569.6 1111879 0 0 883187.1 0 0 1277000.2 449446.5 0 0 0 916745.7 656475.9 0 1102935.1 1440510.6 0 0 644835.6 727587.4 527375.4 1530186.8 1657459.2 5893645.4 0 1631456.9 0 827527.8 1024097.4 2295057.2 1900519.2 0 0 0 728950.9 1152448.4 948743.4 1350370.5 1233737.7 756515.9 1270573.1 575141.8 1041087.4 1940333 662187.7 0 0 1906295.6 0 0 490640.8 842265.8 0 0 0 0 0 0 170.133_86.1 - - - - - 170.133 86.1 4 170.154_16.8 653101.1 612842.9 351221 354849 764101.6 238851.4 4262644.2 321636.7 350098.6 828735.8 4113163.8 294776.2 277480.3 401038.8 2611991.4 4434116 338403.6 347256.3 2049855.9 374088.6 7444080.8 5569742.3 4111710.1 374115.8 429642.9 315055.3 278144.9 246539 4998054.9 3730791.8 697915 330892.9 276544.9 6302227.5 487889 377005.7 348417.3 476969.5 971111.7 391886.7 407174.4 579249 3189714.1 395890.3 974085.2 753668 4783697.2 332871.2 282372.4 291767.8 287329.5 625040.9 471130.5 413732.5 473203.2 1551798.2 560110.3 569562.2 889600.3 944329.7 558509.8 4530230.4 922521.7 744629.2 986641.5 8077264.7 5717913.2 5991130.2 782359.8 600556.7 5325826.1 564922.2 591815.1 577492.6 542768 467084.4 503516.8 548973.4 561249.3 2948449.2 436029.3 3430098.3 680147.9 525044.2 555166.7 5195699.6 546909.4 539882.4 970312 612934.4 591766.7 449575.5 606995 588495.3 469893.6 467954 606390.1 430747.4 488955.4 605121.2 665826.8 335961.3 390982.5 432220.9 1153141.6 982518.3 408457.2 536172 440684.4 469865.8 3820161.5 460861.8 3399089.8 285705 464325.5 3237720 543559.1 484300.5 1110792.7 7154198.5 442580.5 465714.9 680581.6 421005.5 396921.1 6806261.8 294827.1 290064.7 466315.5 3705730.8 917910.4 439239.3 404312.8 345595.5 1661320.3 460343 1181929.7 261462.1 6177750.2 454039.2 556549.2 4558512.7 479746.1 887796.3 521298.5 5038018.2 1601048.8 343410.4 0 660490.7 3956619.9 684951.9 724273.6 833713.5 580934.1 941958.9 709597.6 736698.8 784193.4 694394 4395997.4 757010.7 772411.2 757129.2 772321.9 9517863.4 753885.3 756815.7 782443.3 719591.2 756540.3 886453.2 4037749.9 690032.2 656558.2 689151.9 835954.2 702510.8 538963.4 1671859.6 735917.5 9465831 795607.6 711389.5 736777.3 816836 704540 1295636.1 1549847.2 1439753.8 635380.6 749758.8 760048 674603.7 725011.1 819469 701379.5 1158221.8 754507.7 696377.3 505346.3 522786.1 7026434.6 1005723.7 604675.6 7674780.1 582748.5 624010.2 602601.6 594316.9 7864398.8 7534923.9 1517344.2 670413.6 1720074.3 1272100.9 592835 3971106.3 1423861.1 584397.6 603613.3 966199 550376.6 536657.4 629435.7 585554.7 1181753.8 1101970.1 790802.4 664675.8 3446207.7 2108000.8 985319.4 645176.5 670548 1785401.7 1269578.3 600332.8 599565.4 585822.1 593202.2 603765.8 620584.8 579645.8 540810.9 1325895.3 462500.6 170.154_16.8 C10163;C10773 Nitramine;Lupinine M+H;M+H Multiple NA;NA 170.154 16.8 3;3 170.154_225.8 1009758.7 693217.8 1046491.8 1265576.4 1320366.9 1252952.8 828709.2 1245366.3 1095486.1 848790.5 1610144.8 1399186.4 988533.9 676089 1095154.5 1535688.3 1368941.4 1430801.9 513499.5 908275.9 1288399 854331.5 868305.4 1032280.2 728549.9 549317.5 1330276.9 1225009 982955.1 808599.8 1127469 1053935.7 813743.3 682129 972960.8 1241761.5 1780431 1002102.3 1093500.3 1376684.4 487689.4 794271.1 1402523.7 1200427.7 1026513.3 1220681.8 1168561.5 1582814.6 1765435.9 1077248.4 825050 1469049.5 771017.4 1664513.8 1023456.6 948741.7 997050.3 947401.9 1024519.3 1315432 857968.9 1222899.9 715737.2 1196603.6 891743.9 589663.5 1716290.9 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14032192.7 7032770.3 5957089.8 6052678.7 2443993.2 6469604.5 3812700.9 6009940.3 5727754.6 6912770.6 3783827 1479193.1 5695311.9 16181078.9 7652037.2 1118635.6 10846476.4 2706618.4 1960144.6 9433418.7 0 2206834 1908916.7 13804106.6 3029461.3 0 3859211.8 2843536.4 14882229.7 1603724.5 4120517.8 3885197.1 858598.5 1958123.6 916389.5 7653632.2 1723028.2 16316431.6 2165471.8 5288156.4 23077356.7 2579368.1 1683080.2 2558033.5 4306272 2822137.5 9000772.9 1398212.3 1780441.9 2861105.7 1815935.4 7553745 4583633 5087513.9 11411940.4 4202178.9 1702800.4 1394669.6 2169771.2 8184134.4 18227197.6 4790480.8 10095890.4 4712225 13519544.1 10187416.6 8833492.6 7851178.1 1672212.6 7514049.2 9614575.3 2754635.5 10591859.7 15859130.8 3985732.7 29148100.6 5862967.9 4420557.2 5930246.9 3146348.6 8233080.9 170.9578_211.4 - - - - - 170.9578 211.4 4 170.9611_91.8 3174778.1 1268913 949078.4 524364.3 1086497.2 1421774.1 1143537.6 2302106 1303626.9 991259.5 1549858.9 1350273.9 671634.7 1131688.8 2301789.2 861674.3 998829.4 1395171.2 1720400.1 1120772.3 870883.7 465278.1 187532.7 2692222.7 388780.3 785600.2 0 1765446.2 892824.8 193772.2 383555.7 1351400.4 337313.9 584143.1 1455530 121834.9 330529.5 363900 285227.5 879498.5 372786.9 2765574.4 217488.6 2379519.8 1087186.9 0 945855.4 13995.2 0 1045054.4 0 3204873.2 1204829.7 0 337617.2 1010116.7 0 476656.1 333474.5 635549.9 1132086.1 2721303.3 667285.4 374208.4 849969.1 625099.5 2527961.6 1106951.8 947452.8 527084.9 1510929.3 634219.4 570274.3 1266440.4 1776956.5 756314.8 1980620.9 0 448220.6 934003.1 1459947.1 2596519.8 2350519.7 454690.8 70445.3 286136.9 1241770.5 1875436.7 393224.6 258609.4 1396309.4 2009977.4 558462.4 280547.2 0 829868.6 885904.1 0 0 0 0 1410804.4 0 808660.3 1329386.9 1604898.9 1542454.9 2538689.6 922063.8 502036.8 1722622.3 841602.1 1668481.6 700814.2 2425764.9 0 2388766.2 526442.5 709373.8 1082815.1 0 887951.8 239169.7 0 0 881300.1 1680047.8 1886068.9 1849979.6 549434.5 1076802.1 301268.4 770470.1 891591.8 0 412303.3 0 1138201.2 0 804080.6 0 0 1089836.2 0 323766.5 608680.6 875916.6 0 0 0 1524890.5 0 1041730.1 344956.8 3480669.5 625232.1 916899.9 2256062.6 106756.5 616989.2 0 2226737.7 652898.3 500523.8 1492035.1 1597567.2 991011.2 1088014.7 1804260.2 1365747.4 336171.5 638236.3 400597.1 745933 0 482249.3 419246 568853.5 489961.8 1026573.3 366836 1362172.8 0 0 1137902.9 1543903.5 1357543 375710.3 1235857 270189.6 0 1098172.2 0 0 523114.1 239443.4 2760903.9 594555.6 0 1840726.4 0 0 560198.6 2265761.1 0 1906324.5 337223.2 2412357.7 767804 296911.3 394044.1 325166.6 2790437.1 1064932.6 1026721.2 0 0 0 0 0 0 657866.2 0 0 0 0 0 739067.5 730374.9 0 139669.5 0 0 1080249 809079.6 135560.5 0 0 0 0 830237.3 0 0 0 0 0 0 170.9611_91.8 C10922 23-Dimercaptopropane-1-sulfonic acid;DMPS M+H-H2O Unique NA 170.9611 91.8 4 170.9807_292.9 2153168 1868783.4 708376.6 877742.1 2500068.9 2412776.5 2805188.8 2361130.3 2412028.6 1486626.3 2545371 2574916.4 2279410.7 2241337 2311136.8 2995469.6 2148913 2369349.8 1801028.3 2489318.3 2084750.5 2077361.1 1942914.8 1755832.1 1725626.8 1111629.6 0 1260680.2 1135928.2 1484947.3 1609542.4 1636515.1 1695488.4 1777821.4 1354884 1378901.3 1500505 1730177.8 1869343.1 1371943.8 1708311.9 1569239.7 1803454.7 1732309.6 1601174.2 1634437 1632957.9 1832427.3 926797.2 739498.2 0 0 0 0 812699.8 743809.6 1118878.1 1605295.7 1473107.7 2473645.7 1870342.7 1709270.1 2430762.8 2219330.3 2603088.9 1570759 2073604.3 2893763.7 1999712.4 2489779 2004472.9 1626919.9 2229116.2 2505813.8 0 0 646252.2 1029688.9 923684.4 1167865 1355356.6 1716487.4 1423748.2 1722905.4 1598047.3 1816571.6 1743083.7 1787509.3 1957519.7 1119853.7 1232900 1707231.6 1977917.9 1173628.9 991331 1618768.2 1786207.1 0 0 0 0 0 0 1470279.3 1390026.7 1417321.6 1849649.4 1155883 1485509.2 1587223.2 2397926 2543490.3 2667467.2 1991095.4 1837741.1 1233839.1 1713080.9 1541167.4 1567173.4 2030250.6 1667113.5 1789730.3 1542222.4 0 1166127.9 1032810.6 2201826.6 884146.1 1644059.4 1689901.6 1837522.7 1212907.9 1271395.4 2264693.5 1110631.8 1388305.6 1500111.8 1569354.4 1713370 1420278.8 1590433.5 1211175.3 1406612.2 1131412.5 1696854.6 3380253.2 837955.8 0 0 0 0 0 1445799.1 1092187.7 2247818.8 1480433.4 1806318.8 831438.9 1975384.1 1995276.7 1705978.9 2771534.8 1997978.6 2270771 1787015.5 2390288.9 2355438.7 1847041.8 1389980.1 1888055.2 1575506.3 2092860.6 2002087.7 620133.1 0 1477190 846745.7 1387137.7 1083024.2 774231.7 1987824.8 811387.5 971491.2 1808555.8 1104262.6 1584531 1834952.5 1961541.2 1964130.5 1984548.5 949387.4 1636183.7 1471964.1 1477947.4 1010670.2 1082534.8 0 1725600 0 0 0 0 2668045.3 2393249.3 1999209.7 1310778.6 1087315.4 1582135.9 1234554.9 1270647.9 993793.6 1170442.7 2807202.6 1417294.6 1144397.9 1497548.8 1055737.6 1476921.5 1081779.1 1173275.7 1587684.4 1482529.1 0 0 0 1741337.9 1826727.4 1021742.2 1653672.6 2308624.7 1970286.8 705307.8 1526943.5 2074943.7 1765518.7 1400879.4 2462349.8 1802093.2 1517789.7 1522448.4 1520468.4 1237661 1665953.2 2128334.7 0 0 1016988 170.9807_292.9 C06451;C11353;C13793 2-Hydroxyethylphosphonate;(2-Hydroxyethyl)-phosphonic acid;2-Hydroxy-3-chloropenta-24-dienoate;3-Bromo-2Z-heptenoic acid;3-Bromo-2Z-heptenoate;(2Z)-3-Bromoheptenoic acid M+2Na-H;M+Na;M+H-2H2O Multiple NA;NA;NA 170.9807 292.9 4;4;4 170.9892_61.6 3028951.1 0 0 0 563645.2 6982893.6 596822.8 0 1946002.6 1348419 473914.2 1332955 729075.4 1813239.3 748450.5 5658518.8 6390099.5 1488078.1 2120130.9 759659.2 353738.4 310994.4 471773 2629149.1 418481.7 0 0 0 2231622 604763.7 0 8851518.7 1911256 0 624607.9 2805750.7 5184313.7 0 3944960.4 3754943.1 3256425 1858379 4196720.4 4767404.3 1290720.1 680505.3 514178 584621.3 0 0 0 0 0 0 3768861.3 5309193.7 937637.7 4554988.7 376416 4423853.2 0 578757.9 458338.3 327098.8 93402.5 3868452.4 3508367.2 1537789.5 531021.4 612115.4 7856713.8 1724584.4 4548468.6 526306.5 0 0 2597611.9 32846.5 240401.9 444071.4 4943824.4 2493033.1 675828.6 360982.5 1330455.3 4536993 355145.3 1930330.8 2346662.7 4803974.7 0 0 0 7516651.9 0 1877153.1 1953988.2 0 0 0 0 0 0 2521558.5 1008249.8 895779.5 1300047.6 1088731 334425.1 780444.5 2876148 604859.9 5293512.5 276278.1 659732.7 655466.6 4522725.6 0 1936381.3 493113.1 370903 7632788.9 5490234.7 0 1926436 518107.3 5099139.6 2434755.9 3655391.4 1995225.1 1100345.2 6243709.2 544202.2 0 3621116.3 6624136.7 1191616.2 0 4655263.9 152843.1 0 754087.3 353005 1820001.7 585108.5 5649941 0 0 0 0 0 0 0 0 708248.2 0 0 0 0 1495999.4 2735983.7 3076309.6 0 0 789809.4 4768455 2149796.4 689316.2 553743.7 343327.5 2342900.4 4189745 10870402.8 0 0 0 0 740078.8 2517680.3 4424972.2 5371356.3 0 601583.9 669520.5 1940622.5 417538.8 427032.2 3638059.4 0 3153958.6 1393969.6 2144216.6 2836945.8 1074653.2 530577.7 1984183.1 0 0 0 0 0 0 539475.9 0 285852.6 678596.9 6619946.6 337186.5 2675666.8 4153796.4 1334404.3 3258743.2 487771.9 3994636.1 3257908.4 618161.7 0 618747.5 317449.4 2428252.3 895028.9 733181.6 0 0 7314428.6 2892492.8 0 301258.5 2903316.7 904080.1 8276728.9 1469600.5 2482442.3 418631.4 0 2953153.2 739966.4 646543 0 2286511.5 5833173.6 1892617.7 2403264.1 0 0 0 0 170.9892_61.6 C00048;C14438 Glyoxylate;Glyoxalate;Glyoxylic acid;Captan 2M+Na;M+ACN+2H Multiple InChIKey=HHLFWLYXYJOTON-UHFFFAOYSA-N;NA 170.9892 61.6 4;4 170.9937_103.6 8072475.3 0 0 0 1059449 463158.4 1623201.3 0 0 944968.1 1358665.2 837560.9 292729.6 2676426.4 371718.6 0 389823.6 0 4268500.2 0 1089199.5 941278.9 433917.4 1046041.9 261956 0 0 0 0 450632.9 395483.7 498519 156010.5 468595.9 788737.8 118451 232568.9 133242.8 300019.4 269077.9 326891.2 561087.6 458082.5 270292.9 0 0 0 409545.8 0 0 0 0 0 0 0 404181.3 0 1470965.1 687266.3 0 0 0 456918.8 0 0 1487814.4 842708.1 1020279.5 1859107.9 0 135974.5 653073.4 323424.5 0 0 0 301070.2 0 0 655585.3 0 799544.2 2881295.7 397146.7 745136.2 0 0 2631936.4 551197.5 494583.4 0 0 378381.4 1032667.1 0 69026.3 512065.4 0 0 0 0 0 2295382.8 1401751.4 0 0 0 0 1340934.4 1795131.9 524841.4 594747.6 274455.9 1046364.7 1066755.2 339849.1 614278.3 6652.7 507043.9 332348.7 621869.8 1054401.1 688254.3 0 979940.8 374894.1 1179960.4 590919.3 866770.1 481051.8 718499.8 3244213.1 602186.8 0 84911.6 541283.3 2060705 0 385090.3 1000601.7 0 217559 3129425.2 269530.5 199182.3 790520 0 0 0 741485.8 629907.8 0 577544.1 541301.1 0 626420 0 506747 0 0 571684.6 574003.1 547569.2 0 544813.8 1060680.6 818225.3 543832.9 638851.8 614178.3 735596.7 664958.4 1986621.3 0 0 359213.7 0 0 8729844.7 0 0 0 0 1236609.1 0 0 0 0 0 578855.4 0 0 0 0 619463.4 417040.9 0 0 0 0 0 0 0 767907.5 997332.2 0 495460.4 0 605959.4 8599268.4 0 576860.3 361724.1 1478382.5 0 0 0 839257.3 0 0 0 1037027.2 0 0 538664.3 0 1085843.5 0 1166678.7 0 492904.2 0 0 0 0 1467290 492845.6 0 590196.5 642580.3 524875.5 711978.7 508037.3 504583.8 0 0 0 170.9937_103.6 C01990 3-Oxalomalate;3-Oxalomalic acid M+H-2H2O Unique NA 170.9937 103.6 4 171.0057_120.1 82009623.8 177529188.1 162041636.3 150960591.9 91472531.4 89213448.1 79907109.8 80710536.3 84718952.3 80558444.4 81744965 78464864.6 77795502.7 78073147.1 78381118.6 82509553.7 76062002.6 79626391.6 75766408.1 82292121.9 78638701.3 76687203.9 73099183.3 71956887.3 76192546.6 158728938.7 147708845.4 77197912.8 75914725.8 70819828.2 81816766.9 78087161.2 82292550.5 83549830.6 79784197.2 85298067.6 83582189.7 82623103 82207695.7 57395901.3 66450539.8 68171305.6 66521773.9 68131427.9 73550193.8 72440527.7 78191222.6 80907524.6 124747220.7 123196956.2 193533310.8 183066449.4 202514566.5 191815938.9 78102284.4 77778026.4 78732401.8 77458527.5 77814269.5 77781849.9 76546869.9 76029660.9 77130916 82472972 78594782.2 79929333.7 77681701.7 80616378 78451452.4 80262312.5 78249438.3 79633112.9 78738601.7 77953882.5 149257740.9 161251326.5 75451533.7 74460252.3 75884421.6 77152932.5 77381858.3 76162320.3 77775547.5 79639043.3 75273848.4 76140824.4 81797375 78708560.4 78745694.4 78936360.3 78035343.8 80623244.4 78123903.4 76223944.1 77970791.3 77924330 78036299.7 115401981.7 115130330.3 142050117.4 159997839.7 129464193.8 125555857.4 74113048 76437662.4 81590029.6 75676742.2 77622702.7 77191940.5 76789627.3 77571226.8 80836911.1 82269534.1 77687655 80502207.6 83088002.8 82473931.4 80688718.9 77812918.6 79084120.6 79533944.1 82337424.5 77052202.8 130130587.6 76825876 79667123.2 77832215.6 78288934.4 78811641.7 80190947.6 75289227.6 79586505.2 81587112.2 80366339.3 79641368.2 80603445 79206725.1 82047688.7 78506518.3 76696619.6 79556870.2 76230772 83719925.6 75251877.4 78092652.9 79612835.5 147587701.9 149766959.4 251885223.1 177102089.6 203868253.9 92365101.7 72071912.6 82369374.2 72149417 77461796.6 79330739.6 82106637.1 78697316 76114759.9 83494744.5 83546495.1 79502517.7 83685201.6 78343315 80362707.1 82785841.9 84325053.4 80638086.3 78382592.6 86160543.4 84588846 82418106.6 208030558.4 106359219.7 86183506.6 91357595.2 83871436 82422871 79575576.3 84170297.6 80052205.6 86199264.4 81128723 80929645.5 84734936.9 78212158.2 81813209.9 76454549.3 71199958.2 84484818.6 81626858 75417317 79917943.5 72375844.1 64794572 132921404.8 103164687.6 88247499.3 185261905.2 146016963.5 143936241.4 80240578 69015314.2 82941265.9 84611287 79774746.4 65072525.2 60075618.9 66783685.3 67166474.9 72192861.9 64802430.2 75263657.9 74026385.4 71794666.6 76484061.7 79079646.1 76152376.5 83745783.5 72113216.6 78578859.7 190831548 174624558.4 77840567 79369855.7 76836741.8 80329494.7 80364946.2 84336556.5 76488522.6 81858411.2 79369599.3 86096311.4 77506724.6 81283527.2 86867240.2 83165518.3 81183219.6 82539446.6 86057589.6 79006238.1 84806183.8 116177692.6 110757837.6 133480143.4 87423082.3 171.0057_120.1 C00111;C00118;C00661;C19156 Glycerone phosphate;Dihydroxyacetone phosphate;3-Hydroxy-2-oxopropyl phosphate;D-Glyceraldehyde 3-phosphate;(2R)-2-Hydroxy-3-(phosphonooxy)-propanal;Glyceraldehyde 3-phosphate;Glyceraldehyde 3-phosphate;(2S)-2-Phospholactate M+H;M+H;M+H;M+H Multiple InChIKey=GNGACRATGGDKBX-UHFFFAOYSA-N;NA;InChIKey=LXJXRIRHZLFYRP-UHFFFAOYSA-N;NA 171.0057 120.1 2;2;2;2 171.0058_297 23741896.8 33168826.5 29826317.3 23394901.6 18960598.8 24369886 18764435.7 18511595.1 21283021.6 21366669.7 21600893.7 18460273.6 21076047.6 21124980.2 18720190.3 21538006 21684879.9 21775284.4 21728433.2 21249336.4 19207141.7 18902969 19063916.8 19183956.7 19118549.6 31043882.2 31170751.4 18739173.2 21556978 19215275 21889562.9 19395849.7 19663084.2 22279102.3 25985777.2 19815457 22233307.4 19521857 19849881.4 20847678.2 26194929 21766871.2 21842532.8 21958407.6 27174298 24780306.1 24979915.1 22334508.9 31248409.7 30475157.6 25005675.1 27098937.3 13841885.4 25291660 24266211.7 25444665.5 25671890.8 25212195.1 24942301.3 25124437.6 24480863.8 24354099.8 25125248.3 21221836.9 24625712.9 24927946.1 24783032.3 26311966.9 25047184.6 20863045.6 25530553.4 25285554.5 25061718.5 24511876.9 19347565.5 8331253.8 24026284.5 24147918.9 24641205.2 23947100.3 23948746.9 23469668.5 18931270.5 24643273.8 26228360.5 23858539.7 25127367.7 25951175.8 24534426 25396759 24395060.2 27035665.9 26204967.9 24986762.1 25086091.6 23236245.4 24379401.1 13608987.8 13741616.3 16983855.2 23029529.6 21060820.9 14903305.7 17261305.1 22439549 23224956.1 22534508.5 25202861.4 23450254 17276133.8 17579645.1 22338810.6 23573718.4 18136621.3 17807243.5 23470559.4 24989123.2 19616802.9 23751167.3 23816030.2 14318335.8 23175451.2 24661020.1 21812854.8 26468034.8 24261532.4 24098191.7 26219753.4 26759369.1 26765807.6 27352242.7 26957150.1 26164306.2 26465879.5 26891704.6 26230293.8 27104420.2 24316995.1 27225442.2 25967213 26783356.5 26933167.1 26283676.2 26827260.6 27013062.9 26007981 24485336.6 16978875.4 16441877.9 24869791.8 24561151.6 27740762.4 26363322.5 27318422.7 25121476.8 26920384.9 27025349.3 26620161.1 27684695.5 26343250.2 25909995.7 25367113.5 26162999.8 26528777.7 26953730.8 17188157.3 26655593.3 27246460.8 26404283.1 26262741.4 25811153.3 24070202 26722326.1 17402025.7 27530845.6 26500981.7 24158053.4 24455640.9 25017648.5 21810856 22584567.2 17588554.3 17300115.5 16614245.8 23371811.6 22953627.4 21901863.4 23512525 16782527.2 22667959.1 16501502.7 16589397.6 21906837.7 22816488 22338822.4 22303249.8 21091617.2 15259029.5 20632676.2 24183872.8 23010699.7 23001750.1 13901639.9 26272543.1 16107445.9 16493296.6 25067830.9 16019901.4 24198544.5 24657443.5 23474133.3 22877679.5 25476392.3 22694113.2 23328254.3 24477246.2 24850911.1 23407918.3 24699175.6 23346403.5 23599418.9 23336038.8 21247064.6 21568898.2 23764577 23603527.2 23301878.4 23317296.6 24132589.5 15523940.9 23166139.8 22479470.2 23768180.8 23855364.4 28649613.9 30504311 24938395.8 24108134 24794045.5 25290498.1 27053246.1 26700251.4 25762745.8 14409440.6 22639499.8 23182296.8 25105256 171.0058_297 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+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+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 171.0058 297 4;4;4;4;4;4;4;4;4;4 171.0152_148.5 353983.1 0 0 0 0 0 0 0 0 0 0 120483.9 429124.8 0 0 0 0 0 0 0 0 119730 270777 0 0 0 0 0 542704.3 0 0 0 0 0 684937.1 0 191938.2 597623.6 0 0 0 573505.1 0 821628.2 620854.6 815908.5 1285468.3 823523.7 0 0 0 0 0 0 670518.9 1150852.9 0 582920.2 319239.4 0 374623.7 360799.9 296408.8 0 403228.9 721287 722525.4 0 821425.5 560570 0 0 322764.5 1595451.7 0 0 642413.1 1247101.8 416388.1 765965.4 197580.6 558361 642516.7 330515.9 370288.5 1322604.3 277674.8 458518.8 264900.8 0 0 0 0 1291356 507266.4 510291.6 0 0 0 0 0 0 0 469191.1 425228.8 0 482582.3 523704.8 587515.7 444682.6 1113340.2 294368.2 717528.2 324095.1 962793.6 1592171.9 410291 376471.6 567531.9 627330.6 0 499359.7 423907.5 0 591519.2 0 493109 401988.9 547794.8 0 394963.7 309429.6 485139.8 0 590968.7 0 1741167.6 0 418151 640027.4 0 1494963.6 0 508406.8 0 373999.6 0 0 0 0 0 0 0 0 0 0 0 0 0 939925.7 0 0 0 0 0 573745.1 0 0 0 0 0 131785.2 261870.4 0 0 774299.7 0 0 0 519150 0 0 0 0 1597654.3 0 493815.4 0 962477.6 598580.5 0 0 0 0 968413.1 548767.7 0 0 0 0 0 0 0 0 522559.7 0 503567.1 0 649749.4 345645 505252.7 632181.9 0 661357.9 376582.4 595189.3 163680.5 1064718.4 976368.7 717230.4 0 617504.4 0 0 746437.9 420195.1 904770.9 0 521334.9 0 1147545.3 0 1203777.2 553583.1 0 271729.7 0 0 636544 0 198065.9 310273.9 0 0 0 0 0 171.0152_148.5 C00178;C02835 Thymine;5-Methyluracil;Imidazole-4-acetate;Imidazoleacetic acid;4-Imidazoleacetate M+2Na-H;M+2Na-H Multiple InChIKey=RWQNBRDOKXIBIV-UHFFFAOYSA-N;PRJKNHOMHKJCEJ-UHFFFAOYSA-N 171.0152 148.5 4;4 171.0432_101.7 2268070.1 10888630.3 7189624.7 8142749.4 1946245.7 1210364.9 1337415 1165569.1 1481408.4 1021706.1 1238584.1 1203654.3 984556.7 974653 1464438.4 1019680.3 1160209.8 1333416.6 1164369.1 1124354 1148245.7 1005285.6 936681.4 1309843.3 1010700 9849402.5 11083828.6 1114508.4 1436471.6 1014622.5 1184480.7 1047061.3 1343101.7 1290085.6 1443676.7 1410094.2 1389419.9 1221278.4 1342475.5 848010.1 1164532.7 1098166.8 1057074.5 943450.2 1319402.4 1678463.1 1478077.9 1159076.2 7019767.4 7153393.8 12774713.1 11983826.6 10962465.3 10621007.9 1094306.9 1165568.1 1380429.1 1459881.9 1033502.8 1109181.6 1469104.8 1575383.5 1371336.8 1207587.4 1637513.5 1294585.3 1157318.4 1052522.4 1103498 1458309.8 1008489.1 1025102.8 1126754.5 1300031.6 10132413 10203050.6 1168760 1623106.5 1259461.3 1276290.2 1207939.9 1460554.5 1685124.1 1519773.1 1025939.2 1380668.3 1054606 1177755.9 1159267.2 893468.3 1084751.5 1055715 797192.2 1138416.5 1363380.3 1329324.9 1252032.3 7053996 6511501.2 9807793.5 11243934.1 8943324.4 7524398.8 1272475.4 1201206.2 1180963.7 1303282.9 1173838.4 1334027.3 1524561.5 1518766 1578717.4 1493082.4 1316963.1 1617063.9 1333072.8 1219512.3 973465.9 1147289.4 1231919 1339250.4 1477128.3 1318193.1 7636073 1512865.6 1183351.9 1647612.7 1324772.2 1177424.3 1340266.2 827078.1 1202333.5 1574658.4 1415412.8 810204.1 988760.7 1205331.8 2050985.6 1157073.3 1319737.9 1410077.3 1131573.2 1584953.6 977095 1242465.4 1779067.8 12339533 10268446.7 12431478.2 9337114.3 6759550 799537.9 951879.3 994046.5 1424419.1 800490 915084.1 1230566.9 1073860.1 1258256 1352068.2 1329103.6 932055.6 1000604.9 812477.1 1787693 930668.6 1103251.7 1566963 1227649.2 1489057.4 1708119.8 1140082.5 11115781.6 4432791.5 1170759.7 1660939.5 1768385.8 1434159.4 1812253.2 1719648.6 1410730.4 1291010.1 1464915.8 1406773.2 1393634.6 1787610 1049683.4 2765374.3 1484496.3 1443857.4 1479438 1488232.6 1330253.7 1205165.9 1581536.2 11113769.3 5709318.1 13465943.8 12617752.9 8233321.6 7647537.5 1465519.4 841562.8 1255763.1 1450183.5 1440991.9 1226002.4 1941114.3 956612.6 1504314.4 1279204.5 803175.2 1044368.4 1170571.3 1386860.2 1185437.9 1248488 824183.6 1226159.3 1323867 1346045.3 10954758.9 11498207.6 1776692.6 1493443.4 1395900.8 1462773.3 1057936 1019856 1094216.5 1219833.9 969154.9 1119463.3 1363398.3 749893 1073131.9 1424598.2 957113.5 954262.3 777906.4 684357.4 1131644.9 6208938.7 5724583.8 8188564 1033895.9 171.0432_101.7 C00423;C02274;C03203;C05608;C07720;C07728;C10387;C10398;C10438;C16212;C17268;C17400;C18531 trans-Cinnamate;trans-Cinnamic acid;(E)-Cinnamate;(2E)-3-Phenylprop-2-enoate;Dihydrocoumarin;34-Dihydrocoumarin;1-Hydroxy-2-naphthoate;1-Hydroxy-2-naphthoic acid;1-Naphthol-2-carboxylic acid;4-Hydroxycinnamyl aldehyde;p-Coumaraldehyde;3-Hydroxy-1-indanone;3-Isochromanone;14-Dihydro-3H-2-benzopyran-3-one;Plumbagin;Ramentaceone;7-Methyljuglone;Cinnamic acid;Benzeneacrylic acid;3-Hydroxy-2-naphthoate;Pyruvophenone;1-Phenyl-12-propanedione;Asparenomycin A;Clomeprop M+Na;M+Na;M+H-H2O;M+Na;M+Na;M+Na;M+H-H2O;M+H-H2O;M+Na;M+H-H2O;M+Na;M+2H;M+H+NH4 Multiple InChIKey=WBYWAXJHAXSJNI-VOTSOKGWSA-N;InChIKey=VMUXSMXIQBNMGZ-UHFFFAOYSA-N;NA;InChIKey=CJXMVKYNVIGQBS-OWOJBTEDSA-N;NA;NA;NA;NA;InChIKey=WBYWAXJHAXSJNI-SREVYHEPSA-N;NA;InChIKey=BVQVLAIMHVDZEL-UHFFFAOYSA-N;NA;NA 171.0432 101.7 4;4;4;4;4;4;4;4;4;4;4;4;4 171.0497_32.8 0 0 0 0 5122873.5 0 3267550.7 3440944.5 0 0 367941.6 1498407.4 1431511.4 4353105.6 1594398.5 0 3682673.5 0 0 0 0 3966368.1 0 0 0 0 0 0 0 0 0 0 0 4001284.2 0 4062844.6 0 5189963.2 61455.4 0 0 0 0 6576450.1 0 24998.6 0 0 0 0 0 0 0 0 0 0 0 0 1444591.4 1519961 0 5552393.9 346898.5 492582.5 2809206.6 0 0 519876.1 0 0 0 0 0 0 0 0 495736.1 2825979.5 0 0 4845205.9 616837.6 0 554642.9 3539158 3409614.6 0 296930.1 0 1168546.8 5924883.8 0 0 2297199.4 0 6855651.7 0 0 0 0 0 0 0 3481200 0 1466033.8 0 0 0 0 446561 2813663.2 0 2737015.6 0 1485686.1 0 8969967.9 681308.3 0 2802250.4 0 0 0 0 0 0 2749268.7 2452095.4 6695082.4 1535820 0 0 0 0 2370906.7 4750195.6 0 5313990.5 6168206.3 591433.3 0 0 2496485.5 0 647048.1 0 0 0 0 0 0 0 1839997.6 8543661.1 2981073.7 0 823931.3 0 0 0 0 666437.3 0 0 0 0 0 953676.7 508570.8 2348526.6 5061959.8 1004601.8 0 0 4355276.9 0 894814.7 0 0 0 0 557761.4 0 4399684.7 0 5278100.1 0 890892.3 0 0 432284.8 0 0 0 3011971.4 0 0 0 0 0 0 0 9750797.8 1138385.1 1597939.7 1515049.7 1210142.3 1720871.3 0 0 1252036.5 0 1274411.1 0 957031.7 0 1077453 0 0 0 0 0 0 0 0 0 1263018.8 4459823.8 0 0 0 3886808.2 0 0 0 2864388.2 1018612.5 0 0 1660981.9 0 899872.6 0 0 0 0 171.0497_32.8 C05515;C18384 5-Ureido-4-imidazole carboxylate;4-Ureido-5-imidazolecarboxylic acid;Magnesium dipropionate M+H;M+H Multiple NA;NA 171.0497 32.8 3;3 171.0628_80.7 4525903.9 1532043.8 2149356 3013608.1 2738393.6 3152081.9 3135234.7 3167296.7 3043641.8 1401206.7 2871785.1 3175712.5 2484529.5 2870738.5 3229944.5 3119082.8 2725220.3 3140110.3 3023563.6 3227300.4 2848869.6 3441586.8 2698270.5 3059488.6 4403481.1 2272852.3 1935749.3 3201510.3 6171276 4692525.7 3555473.7 3375688.8 3301469.2 3814788.1 6711246.7 3069159.8 3205046.9 6891445.2 3949154.7 3210839.8 3771946.5 5913438 6966807.1 6061739.1 4662000.3 7375303 6481484.5 6037252 1850155.7 2536277.1 1781451.4 1240949.5 1542490 2215811.1 3135543.2 4014517.4 2239412.4 2433709.8 3861146 2688613.1 3656904 6651732 4646677.8 3777911.2 4507572 4649701.5 5882041.2 2669801.7 5735462.7 5515299.3 3613876.8 2077882.5 4475726.1 6949919.4 1561944.3 2298570.2 5043763.7 6235188.2 4306656.3 5032697.4 2295918.3 4777569.8 4430515.7 3868088 5078229.1 6165140 4402685 4419455.1 3601510.9 1886802.8 4555748 2076937 2068920.5 6149687.8 4826953.3 4762449.7 2291002.8 1480533.1 1390205.1 1278521.9 1462696.4 1017893.5 1317526.5 3998478 4787610.2 3041137.1 4470277.5 4091727.3 5228855.5 4554895.3 6771755.8 4298726.6 6533081.3 3642692.3 6016063 6217078.5 3344931.5 3461895.4 4750881.9 4891740 3001573.9 4142067.5 4954975.9 1053134.4 5195526.9 3823395.4 6075307.5 4741723.1 4081057.7 3139619.3 3169660.5 2072296.9 4399613.7 4344509.8 4087525.8 2939901.7 3188152 2451026.2 4073438.9 6087942.7 2935276.3 8458516.3 2112394.4 3046992.9 3101928.8 6101572 2859629.7 2583759 5784938.3 2199939.3 4581446.6 369268.3 2472874.6 2109248.8 4107892.8 3047425.1 2771341.8 2557188.4 2272675.8 5884873.9 4776420.8 3200573 3271171 4288622.5 2977653.7 5301636 3918586.5 3992946.9 1780782.6 4035453.5 3813349.8 3866308.1 5833182.5 4297677.4 670685.1 3095506.3 4730993.8 5244664.9 4030095.8 6043343 2218473.6 2888312.6 4249240 3931584 2221890 4292960.7 5340208.9 2318706.4 7203195.3 7209263.2 4580773.9 4044595.9 4316538.3 4486212.8 5176349.4 6998932.3 2381523.1 2149800.4 1124414.6 895459.3 1081309.6 1155141.7 3504496.1 2952598.8 4795215.6 3866036.5 4266725.9 3252638.9 5118404.3 3572109.5 5151228.1 5295650 3970762.7 5974147.1 4402819.1 4651529.7 5259934.9 6169942.5 5865227.1 5482395.6 3052090.2 6210289.3 1655603.4 1360790.7 4372053.4 4478208.1 2949052.2 3565766.5 3764490.3 4399756.6 6593815.5 1761726 5129848.6 4256044.4 4819112.5 4527625.6 3805440.6 4040387.3 3865871.5 3768916.1 4641434.4 5370154.1 2715430.9 1286357.7 995416.8 840890.8 1723890.9 171.0628_80.7 C00163;C00424;C00937;C00969;C05235;C05999;C10920;C17530;C18698 Propanoate;Propionate;Propanoic acid;Propionic acid;(S)-Lactaldehyde;L-Lactaldehyde;L-2-Hydroxypropionaldehyde;(R)-Lactaldehyde;D-Lactaldehyde;D-2-Hydroxypropionaldehyde;3-Hydroxypropanal;Hydroxyacetone;Acetol;1-Hydroxy-2-propanone;2-Ketopropyl alcohol;Acetone alcohol;Pyruvinalcohol;Pyruvic alcohol;Methylketol;Lactaldehyde;2-Hydroxypropionaldehyde;2-Hydroxypropanal;Glycidol;Methyl acetate;Devoton;Tereton;Diphenadione 2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;M+2H Multiple InChIKey=XBDQKXXYIPTUBI-UHFFFAOYSA-N;InChIKey=BSABBBMNWQWLLU-VKHMYHEASA-N;InChIKey=BSABBBMNWQWLLU-GSVOUGTGSA-N;InChIKey=AKXKFZDCRYJKTF-UHFFFAOYSA-N;InChIKey=XLSMFKSTNGKWQX-UHFFFAOYSA-N;NA;NA;InChIKey=KXKVLQRXCPHEJC-UHFFFAOYSA-N;NA 171.0628 80.7 4;4;4;4;4;4;4;4;4 171.07_82.5 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 125272.9 0 0 0 1569652.6 2004902 552800.6 0 0 789921.5 0 0 123517.4 663309.7 3939158.9 791690.9 0 1261855 735297.7 605336.2 0 0 0 0 0 0 360144.7 0 0 0 1062811.4 0 3063983.8 0 537663.2 334665.9 4552163.3 2318328.3 729592.2 0 624393.8 489094.5 5691487.7 0 1854388.1 917686.6 0 0 569231 709912.1 2099793.5 620905.7 0 1230481.6 4270980.7 0 532281.7 983158 622738.3 632632.7 402714.4 0 484099.5 0 0 1055573.1 543370.6 695445.9 0 0 0 0 0 0 0 484373.9 813247.4 0 712364.1 959978.1 1314124 787506.2 2180985.3 439138.9 1990327.6 118255.5 1198531.2 2795786.1 597833.1 460618.3 2055125.5 1603017.1 14698.6 354229.3 1648827.2 0 1615377.6 720045.6 1636190.2 1226418.1 1194135.6 0 175452.5 2287309.6 840594.9 581641.7 847777 0 184404.8 0 900794.9 2269327.7 4543592.9 4079642.9 0 0 0 1717393 0 0 0 0 0 0 3089055.9 0 604202 0 27170.1 0 328832.3 1305296.2 791644 116797.8 269998.1 540198.8 223789.7 3665258.3 560819.3 515438 0 2994108.7 680820.4 5165604 1311489.6 0 0 0 606449.4 742531.4 537588.5 1160027.9 0 0 460847.8 488906.3 0 482568.8 865900.3 0 2517170.3 1696988.8 823647 468081.9 449338.9 0 1088026.7 1722788.4 0 0 0 0 0 0 4208710.7 653916.3 629054.7 4114034 302801.1 0 3713553.7 407782.3 544215.2 745562.2 0 703203.3 447199.5 521444.3 594555.6 1157961.5 1281060.6 812122.3 229443.7 744259.3 0 0 478766.9 413201.7 0 4114126.9 657246.2 420131.9 1460264.7 0 1208444.3 811827.6 0 566163.5 5180247.3 2063498.6 638283 442985.1 408540 1017670.1 157147.6 0 0 0 0 171.07_82.5 C17931 Imetit M+H Unique NA 171.07 82.5 3 171.0765_78.8 61827236.7 26779810.1 29052625.9 29173921.3 54031815 62363084.2 56492525.8 51102279.5 60129859.8 62622975 39458602.9 61206686.1 42705866.6 50523441.7 58128123.8 42855367.1 50904918.6 56038839.1 53209643 62146054.1 60005587.7 67363518.7 54729101.5 43303769.1 67622035 28228343.1 30235720.4 49967583.8 96553065 37999267.1 53199081.9 55610383.2 52622767.7 49541934.7 53444304.1 51543148.4 38749458 61477606.6 64605568.3 49058050 35456043.5 64216288.9 54514427.2 53066375.4 60449564.6 71942225.7 57335023.2 62100390.8 31018239.4 25553257.9 25940877.6 32531521.6 41624395 43676060.3 49689162.5 47374831.8 49265219.4 54455965.6 55114077.8 61598435.1 76163401.8 46709785.6 61892127.4 51001922.8 85554577.1 68438504.1 72581196.1 54533204.4 56561061 72346895.1 39313492 51943226.7 58129850.3 72851566.7 38047684.6 34279707.5 45725442.9 68371847.4 60014541.5 61508425.5 55688865.7 71820840 81077506.4 37289982 45781124.8 62260484.2 47458872.1 52783360.6 58327259.2 41954080.9 55135249.6 36799227.5 47085121.3 63809500.6 41165647.1 55342525.9 58795595.2 24859413 23896769.2 25271778.7 22453060.1 24692551.4 24289018.5 66000329.3 61555575.5 50385687.1 60781471.3 49928188 54079648.2 81379595.1 65323664.8 54589962.7 71448246 64912565.5 55279454 53854276.2 43469597.9 30078312.1 49843526.5 52238209.1 51477126.8 47299065.1 52522121.3 24345379.9 45658237.2 43821999 65252692.4 49641924.6 30483808.4 57261982.8 50143437.9 38553746.8 62370342.7 58841365.5 48276805.8 36841061.9 47536437.3 49196931.1 56299294.7 54253705 61945915.2 61325272.4 59470173.7 48916543.8 81933535.5 80417128.1 49691915.7 48859232.9 45961468.8 31323467.1 44552552.5 15908162.2 56092916.1 33101104.1 53057161.9 33393481.5 46830981.5 37268762.2 34800953.5 55732912.5 58962899.6 59902247.4 36266933.7 41400984.1 45811655.7 88097783 53913692.5 48314823.2 47913979.5 61376794.4 44189064.6 56646860.4 61445612.9 47092706.6 20432380.3 41141118.6 46060579.2 68569994 66105379.3 80085445.5 54449332.2 61410028.9 43547214.8 47925422.5 55088612.1 45930341 54148834.4 49410186.3 84632976.4 52994327.6 57231324.9 53157538.3 61778636.8 60811698.8 56095436.8 70427137.6 41644624.7 38701732.4 31508299.6 29152084 30382507 29272748.3 61000538.2 44072454.9 64456424.4 62480233.7 67228561 71461874.3 71052149.9 37180661.4 66122092.8 65907827 70118131 68691058.5 65098102.8 65168162.9 68727376 55162831.3 53631405.4 64791263 59559353.7 74402879.3 35255504.2 31857528.3 52634571.4 64765295.1 50008883.1 55925053.8 41746060.2 61547782.3 55873185.9 55686987.3 47041269.2 35817142.1 38303115.9 46393110.5 60051801.5 56965366.8 35895617.2 55105301.5 49004208.3 55593634.2 45527910.8 28074927.1 25243565 22939217.6 38866627.8 171.0765_78.8 C19482 N-Nitrosoguvacoline M+H Unique NA 171.0765 78.8 2 171.0895_84.1 2791926.2 4278233 4354793.2 3771699.8 6006182 8439293.2 3523365.5 2747367.8 3693804.2 6059775.3 6500013.8 6248263.1 4554179.5 10073788.4 4592402.4 2068577.9 2771642.5 6167779.2 4616123.2 1790461.5 3270583.4 9857861.7 2854865.4 2601845 4066649.5 4089257.2 4259893 5006944.8 17935740.1 6162080.6 2562107.6 3450779.6 6248581.2 2691470.6 14049950.5 6161665.3 2740012.6 4039778.7 6200907.2 4885153.3 2321002.3 6147376.1 4909521.5 1694326.5 5957447.5 7592673.6 1942748 6250987.6 3645106.5 3607631 5498250.8 6883057.8 8403911.5 9149274 6587820.3 8024574.3 4679497 5686620.7 7130645.4 2990720.8 5517643.4 9787609.7 9524009.7 6039446.7 5987055.9 6233279.4 5545146.4 4447721.8 9588521 6703504.6 9700870.6 30641.9 8682532.5 0 6768836.5 5905881.1 0 11401856.5 1039519.8 4039730.7 6782801.2 4563498.8 7520946.3 1765378.3 4465093.3 5372289.9 4591007.9 3924643.5 2560625 3425652.9 4021131.4 4676579.1 2656294.4 123974.7 2129100.9 907655.1 3187078.6 4257192.9 3445071.4 5813338.6 6524197.2 4930046.6 4908189.8 6327278.5 7161734.6 4555385.9 6298334.6 10588979 3204039.7 12229867.5 4338039.1 6336364.6 3130173.2 3320609.3 3492289 4166448.5 5161800.3 1230882.3 8123406.1 3764565.1 2491861 2773895.5 3631756.5 4510493.3 2462583.8 3042816.2 5970802.8 3623873.4 1695665.3 8472033.5 3458915.4 971539.8 6098003.8 5577348 3118258.5 1107973.4 4128962.5 0 4281633 1661538 8145641.6 5745503.5 1801944 2578858.5 8961697.2 5786053.4 8831978.2 8744909.1 13077396.4 5599996.4 8101105.2 1848383.3 7079843.8 3470259.3 5632901.5 4795752.2 2547723.7 2978450.4 2626027.6 3290345.6 4977278.7 3644927.4 2378794.5 1822179.4 4714265.9 16954670.5 6418405.7 4203461.5 3456176.9 2922141.5 2718076.3 5318340.3 4352026.8 7144717.5 2156078.8 1510738.6 3204229.4 4644654.2 10549715.9 9662320.6 4371068.8 11654802 4134274.3 1990872.8 4117625 4002336.3 2930877.9 4572757.6 11466278.7 7234982.1 2602918.5 3482990.5 6395705.8 4657346.6 2734295.6 8381080.2 5802616 4988468.6 5981201.5 5667986.5 3827774 4530552.7 3248885.5 6259733.8 7935071.2 2298964.1 1106770.6 5775651.5 5708561.1 3219314.6 8810356 9008314.7 16140593.7 2290076.3 9098166.5 1677600.8 5905205.4 6021729.3 9043662.1 7224349.7 1420966 2130496.7 5113582.3 5461486.2 7311003.9 4637332.4 7658400.2 8643651.8 4961037.5 8271848.5 6060977 7015513.9 7562655.6 4124455.9 0 1504696.1 9616755.9 2738057.7 2886422.9 4250262.9 5504661.9 1687546.1 804747.6 2548353.1 2520283.6 3775511.5 3131026.7 171.0895_84.1 C01152 N(pi)-Methyl-L-histidine;N-pros-Methyl-L-histidine;3-Methylhistidine;1-Methylhistidine M_[+2] Unique InChIKey=BRMWTNUJHUMWMS-LURJTMIESA-N 171.0895 84.1 1 171.0958_86.8 23129087.8 26683874.1 24569732.2 25022679.3 32991234.7 44156079 21304260 19542455 24194692.1 40428475.2 35553731.2 36067072.5 26142969.5 71350020.6 30840551.3 15497122 20406810.4 39629096.7 34022876.1 18376615.8 22743009.5 80139166.5 21623743.8 19115620.2 27629422.1 25445523.4 23050990.1 34276174.7 104450015 39666004.4 21003055.9 22516554.5 41282629.6 18447919.6 88328614.8 38328174.4 18698011.3 26314265.5 39917956.1 31121792.3 18101081 38665027.2 32189177.3 17338578.9 41938130.1 59359342.4 18602661.3 41397150.6 23958293 22474033.9 30779146.2 49577099 52287069.8 52405686.7 40886549.9 53919420 30411313.8 36803234.8 49291562 16321393.9 31662112.7 79634581.8 59764525.3 36338755.7 38611759.9 31902457.6 38631533.8 22824869.2 58596994.2 40182655.3 63421241.9 7634506.5 48774588.2 8554630.9 40942527.5 48004692 3953018.3 59792446.2 18996859.4 20902467.5 37878785.9 28981761.4 53220732.7 13145516.5 25552942.2 32715468.6 29807839.1 31111134.9 16010763.3 18207420.2 28930599.1 23771876 25415556.1 4601705.7 11809993.2 16009452 23573397.9 23658645.2 18841286 35761119.4 41745399.8 30932729.7 24809515.3 35627910 37757205.6 26979470.6 36429924.2 48932272.2 19709359.8 67241590.5 18907726 34822298.2 28324319.4 17496209.9 19732418.7 33702692.9 31867294.4 12914704.9 66275925.6 25397578.3 14388837.7 22457299.8 28705533.5 24529113.5 13525117.2 20034219.6 40098565.1 24296909.9 10043657 43670135.4 20911979.5 18907143.5 40362832.7 41048929.3 19834183.9 19249201.7 32973943.4 0 30525669 20784665.4 52857231.1 43357473.8 17333663.9 21454944.4 55811745.2 44089925.1 62508153.4 64415226.9 86984208.2 39299582 50509388.5 11997763.8 39139121.9 23973895.8 37804161.4 26019402.5 9211823.8 20533191.9 20150007.5 22065182.3 34418252.5 21309413.1 18165804.3 16740918.1 32645843.6 98391187 39029145.3 31048805.4 24692115.3 11677653.2 19067429 33742658.3 34455056.4 44857127.6 15145856.6 14338984.4 23452835.8 23856623.2 74346533.3 63903424.4 25451813.3 72408411.2 30943521.3 19619626.4 27894894.6 27799693.5 29254246.1 29781348.6 83754799.4 45366579.5 20245552.9 27084365.6 45361032.2 35202304.8 29463466.7 48830011.2 35959377.1 28792091.4 32637222.6 31804786.9 21782312.9 23928886.2 14244094.8 29999447.5 41111592.6 18168556.3 17750842.6 36284494.4 35213775.5 21150586.8 51071781.2 46186367.9 104218855.9 22492286.5 55004866.1 14955518.9 37891501.8 44467164.9 51232351.8 47932359 14106418.5 22644801.4 33882999.6 33853135.9 43312355.3 31271159.1 43444939 45332610.5 35076484.5 50566898.8 40341727.7 47944943.9 42839481.1 31542345.8 76620134.9 8360958.1 71767434 24786121.5 19336491.7 28312370 42267870.4 15826963.7 11310467.5 17701202.5 16768747 24202839.4 17818305.8 171.0958_86.8 C01152 N(pi)-Methyl-L-histidine;N-pros-Methyl-L-histidine;3-Methylhistidine;1-Methylhistidine M_[+2] Unique InChIKey=BRMWTNUJHUMWMS-LURJTMIESA-N 171.0958 86.8 1 171.0992_286.4 6649468.2 18332636.5 1850055.1 6890445.1 11155311.2 3925037.4 13782945.8 16074955.8 8156041.8 7507944.7 14658983.1 11256110.9 8259172.3 8780646.6 4511305.3 14922330.7 8269119.3 7039820.3 5250393.1 8290945.7 12178096.1 9584968.7 0 21847995.6 17517744.3 9985451.5 3873707.2 10073174.8 11742888.7 8918254.8 3274670.4 15867280.4 13249438.9 17416302.3 6180252.4 2814716.8 21278867.9 13637458.7 10669549.6 9924684.2 18373603.8 13853665.3 15869246.4 16018673.1 11691499.4 12296739.5 10998590.7 9753098.6 1979500.2 8147183 8890653.3 0 11325007.7 7657073 3463732.8 11837523.2 9323333.9 13206928.5 6535658.6 18580073.6 16233730.6 16140811.5 8265785.6 1408935.1 8313836.4 10526799.4 9879107.8 6710957.4 14679561 7552041.2 16066208.9 11134743.8 10079644.7 12838203.2 5020682.2 0 10358300.4 3180812.2 15594978.4 16880427.3 2309857.1 14629832 16455380.4 605144.5 8246452.7 6176028 12900319.8 15451506.9 12199983.5 17644992.3 13142396.9 8490910.5 19376100.4 12611963.7 5994767.5 10958778.6 12374482.7 625840.8 7396050.3 11502422.6 0 8389863.4 9477542.1 1875592 4260192 17841295.5 1094363.9 11514425.2 4606784.1 5958756.5 6551172 6458862 15359403 14050017.5 6380743.6 11557046.5 11883352.8 13469714.1 13522941.9 12650875.7 15149159 18329843.5 0 8569298.3 12067340.1 11158172.6 2703009 7586363.5 2427927 12161890.7 18973973.5 14840243.9 14931924.6 13583437.3 9498862.4 19018010 4903233.5 3938126.5 12709203.2 9101670.3 9256639.6 10306027.3 19031810.8 13594533.9 11036273.4 12757599.7 13732879.3 7383949.1 10106975 4747110.9 5716086.5 6883105.4 12612624.5 10221719.8 2894230.6 7151057.5 12693976.4 12829100.5 11780289.3 8740404.6 8908511.5 6310356.4 10920127 18459208.5 18083155.6 14428905.1 17897041.5 10965362.6 17361365.5 10876879.7 10423807 20038757.2 15002179.4 4656097.6 9779935.3 8461658.4 12251786.1 6850929.2 12332850.4 5118387.1 6939723.2 14939529.7 2910885 16748437.8 10170978.5 13985111.4 5055675.8 12378218.7 18512003.7 12649672.7 7110302.3 17923492.2 3697797.1 5728884.7 9761933.2 7312664.9 2824539.6 15922333.9 3976945.4 14614467.5 2349768.7 5187004.7 7184029.4 9249444.3 2345766.9 6874563.5 12430765.6 5878820.3 2221269 6639403 12117288.7 9857717.3 10131872.4 11337743.1 6644630.6 6710767 17197548.4 12866477.6 15462237.4 18386482.3 10225130.7 16971960.2 8095869.7 5375481.6 7560381.8 6631237.6 14371328.3 15156782 7086834.9 6469210.5 3355523.6 13874109.1 9388542.1 19635963 9200660.4 16192803.9 9800682.5 12737696.2 13522423 19432446 18943598 18934907.4 16996666.5 4879872.2 8138737.2 9236164.9 9820872.1 171.0992_286.4 C06502 46-Diamino-5-formamidopyrimidine;46-Diamino-5-N-formamidopyrimidine M+NH4 Multiple InChIKey=MVYUVUOSXNYQLL-UHFFFAOYSA-N 171.0992 286.4 4 171.0992_29.5 2810913.6 770373.2 3234617 5514868.2 1051817.1 1020118 939002.9 945002.1 998850.3 880179 1161929.4 1076207.7 959827.3 836025.2 990643.3 1056848.3 1053514.4 900226.4 1355509.7 1816855.4 2110956.7 1359710.2 942099.8 1001749.1 1344377.4 3433757.9 3227553.7 956734.6 1390939.4 801114.3 1224352.5 1020807.2 1028108.1 2671680.3 1208181.4 1036577.4 961361.9 1397653.7 1134825.8 719623.7 1113568.1 854717.8 592246.6 1436597.1 871399.5 705276 696385.1 700299.7 2587184.2 1408014.4 667709.8 825257.3 4107864.2 3532174.7 1125948.6 1341737.2 1139688.8 1359496.3 1314346.3 850059.5 984388.5 979655.4 1233389.9 868510.2 926752.8 964814.7 834384.2 1114556.9 1649371.9 1103816.1 1851574.9 1042732.9 1299126.2 981320 2871128.8 4335721.3 841144.7 1097459 972059.6 893030.9 887048.6 948476 818745.5 803426.3 895087.9 888601.9 844597.9 846921.6 857441.8 948245.6 833716.9 1021943 955681.1 847775.2 982190.9 872605.9 984171.1 4654500.8 3151684.5 976397.7 957831.1 2714106.7 2154423 1122347 1067336.1 1045158.4 1016699.4 1068698.2 1012731.4 1028749.2 1055622.8 1056777.5 1078673.2 1193490.2 1027863.3 1058513.3 1155712.1 1056103.7 1140133 1234938.5 956186.7 1018828.3 1019804.6 2214669.5 1004763.5 1148393.3 1444020.4 967398.5 1010392.1 1047270.8 1073316.7 1031410.9 997627.8 987960.5 1132830.4 980830.8 1048845.3 1952561.9 1365809.8 1141218.1 6328867.8 1033614.7 1456289.7 1107337.6 5319177.7 1133241 2677496.5 2176163.8 989392.9 788062.1 3375787.8 2672790.6 1254533.9 901939.9 919806.4 823973.9 2635375 797544.2 877858.9 1451984.1 878825 974584.5 1131323.3 954941.9 938856 942598.2 863357.1 937619.4 1073569.8 2150590.6 923721.2 950736.3 973008.1 4586417.9 3382857.2 817003 890052.3 856304.6 842521.6 1000995.1 873879.3 897657.6 1168328.3 855524.5 924704 1142279.7 914175.5 966161 864097.3 809375 998425.4 1008625.4 1635568.3 1078173.4 944265.9 1090195.7 3806166.7 3670627.9 901225.7 717791.8 3152282.5 4319045.1 892427 1389445.5 860587.6 905957.2 925897.8 970823.8 845539.9 1055900.8 1056013.8 906072.6 852065.7 876367.5 927662.6 820968.4 765074.1 849165.2 1442521.9 880342.3 858373.2 849968.3 3142284.7 4580136.9 1449900.9 901425.8 1305377.6 887554.6 1172265 1054832 923127.2 954048.2 1320804.8 1479705.8 2763175.2 840987.2 1105840.7 746154.9 1029142.6 922898.8 935923.2 856044.5 849374 2869140.1 3562904.3 830860.8 1831410.7 171.0992_29.5 C06502 46-Diamino-5-formamidopyrimidine;46-Diamino-5-N-formamidopyrimidine M+NH4 Multiple InChIKey=MVYUVUOSXNYQLL-UHFFFAOYSA-N 171.0992 29.5 4 171.1014_154.1 893167.7 783853.2 1443272.6 777928.2 1612969.5 1268817.3 1028090.1 519818.3 955377.7 928187.7 1440668.6 930870.3 972771.5 1559972.4 1744130.3 1899305.3 1001439.5 965295.1 1525816.9 1363799.4 1467424.6 1187465.4 1545009.4 629238.9 1418264.8 1189883.1 1232412.5 1433226.9 1433978.5 1757212.6 840486.1 1564377.1 1059847 1412977.7 1485709.2 760326.2 1277627.8 1121912.1 1762250.9 1365672.9 1088069.8 1572163.7 1395418.2 1096568.1 1349886.9 1151146.3 1328358.7 341874.4 1490167.7 1427502 1637401.8 869636.8 0 1237993.5 791357.6 1319930.5 639579.1 1218534.3 1357679.8 1296702.8 1105873.5 1229008.9 1556013.5 971666.4 1405154.3 1742289.4 678126.9 835520.9 1591196.2 1387724.5 1130543.7 1117216.8 806433 705936.3 1782517.7 960303.7 1644501.1 1139429.6 1765737 1424751.9 1405150.9 1698423 1679435.6 1327080.2 1056200.8 868799.2 1719232.7 1432887.6 668633.7 1422385.4 1735484.4 1419143 1667448.9 1361666.6 1563054.1 1189714.7 1580846.2 817437.2 784768.1 1183271.7 1464853.8 1426585.7 1558706.7 1887986 1417529.3 812224.7 1304829.1 1319739.6 987949.2 1666893.8 911421.3 1586439.1 1134392 791395.3 1426744.9 468934.2 1225509.1 1032952.2 1118306.8 1470424 1723637.3 1486213.7 1510481.8 1467603.8 1250415.3 1017221.7 1219569.2 977920.8 1052219.4 1691557.1 966948.1 1224105.1 1927649.5 1315548.8 1195368.9 1222005.8 1417828.8 1197695.1 1076981.7 798650.2 1845450.8 1152817.9 890626.5 793686.9 1044898.6 1379510.6 946554 492443.9 850491 757621.6 1164702.7 1479611.2 1623848 1383654.7 1317339.6 1093538.9 1416711.5 1667635.4 1397134.5 1049762.5 1250834.9 1321548.8 1500967.3 999682.3 1223860 1291247.2 571173.1 1121996.7 1154789.1 1347575.6 858037.8 765842.6 633620 1010511.5 995595.2 856709.3 1514273 1374655.1 1452578.2 1204771.3 1156704.3 962144 1761608.8 860667.9 1763170 1025052.9 1739781.5 1597332.2 1054007.1 2313623.3 1014197.2 1359140.6 1236635.2 1594723.3 1100108.5 803782.1 1140941.1 1832881.4 1120030.3 1221626.1 1849178.4 866672.7 898609 1422727.8 743499.6 1064230.7 1816290.7 1098763.9 980132 857282.1 1042697.3 1569872.5 1571456.4 1659877.5 1168090.3 1266119.2 1909554.6 1263124.6 1350862.2 1430500.3 868629 1359201.4 522001.8 1506597.3 1298773.7 995259 1204465.6 672328.2 1335406.4 2069789 1328578.8 1446374.7 1444783.8 1020060.3 1634291.7 1425043.8 1551835.6 1068866.8 1311763.7 1019006.4 481170.1 1519512.8 1320573.6 1134386.6 1229376.2 1390411.2 1364477.2 171.1014_154.1 C14280 Furfural diethyl acetal M+H Unique NA 171.1014 154.1 3 171.1129_22.1 5294340.6 1205141.4 1837920.2 2599684.5 0 0 0 1080775.1 0 1123679.3 923557.6 329761.8 969920 1625320.7 1697626.4 0 0 0 2186980.2 0 3229050.7 0 0 1641259.3 409721.7 1739555.2 1217798.2 2624565.1 920901.6 797837 0 313147.3 741529.7 2892280.9 0 348773.1 1724881.8 0 0 2538795.2 0 612136.4 1157614.1 0 1030907 0 0 0 1265313.8 995800.2 795888.8 560030.6 2140777.4 841088.9 950729.3 353229.6 653162.8 911875.1 343460.9 648933.9 1235147.5 676795 343697 817130.7 692945.1 359915.3 729255.7 353396.5 351694.2 357204.5 568765.3 519845.7 655403.3 379876.4 550819 1089332.3 537362.1 348415.1 544032.1 1646506.7 6866722.8 1701230.4 338896.6 366292.5 630303.9 649593.8 834939.9 340058 555280.2 355164 348284.4 7389282.8 781517.3 354889.9 339802.7 352451.9 350580.2 721607.5 1110632.8 616948.5 438949.9 815327.1 1024277.5 210373.9 2033349.7 2804829 0 2052757.6 0 0 0 1820664 0 4393971.3 1111073.7 1198591.5 1791786.8 1676057.1 2116695.9 0 0 1956070.6 0 1396368.5 1201275 0 612528.9 0 1503277.4 0 824167.7 459745.5 0 2946173.5 1259599.2 276209.3 11004.3 0 0 0 171682.1 1334037.2 530339 0 66651 0 558886.5 0 3080346.1 3710027.6 1179886.4 713357 582062.9 2147524.4 0 0 311467 0 0 443928.6 0 333121.9 963454.8 447535.8 1647011.5 705934.2 0 239518.5 2051132.9 0 480752.4 128829.8 348091.5 2673747.2 1019011.7 2061066.7 1610389.4 856396 555586.7 3098351.1 1948895.5 2670576.4 761303.7 2264744.5 347866.4 958131.6 2293959.9 0 323531.1 433779.2 0 1370296.7 1998912 713454.6 2210559.2 0 137285.1 0 691727.9 904615.7 945133.9 1443683.1 2174515.8 0 0 25324.7 0 328752.2 887444.6 432601.9 1736467.6 0 0 0 782032.2 96873.2 510999.7 0 1948083.6 211010.3 0 0 715655.3 673388.7 755334.9 2307258.5 1866270.1 1096861.1 1638282 3764172.3 0 4146337.9 1129172 0 0 925946.9 1263491.4 2378733.4 884089.2 588915.9 3396372.3 2789.2 0 1106283.7 587827.1 690321.6 3234236.7 171.1129_22.1 C07841 Levetiracetam M+H Unique InChIKey=HPHUVLMMVZITSG-ZCFIWIBFSA-N 171.1129 22.1 3 171.138_23.9 2126287.7 222909.7 201781.9 30600.9 2165768.6 4076681.9 2628500.5 1200281.7 3916732 7067113.1 1923879.6 3222569 295963.8 212446.8 2362283.7 765362.9 1568373.5 2861478.4 4718764.4 2668645.7 4210334.3 4011911.7 2765528.9 1151311.6 4406545.9 15038.3 0 3254126.2 3993305.8 2753186.1 2126560.2 818387 3440099.6 2729842.3 454547.2 1135085.8 923147.6 3322242.2 2879862.5 0 1817410.6 3336543.8 4546669.3 1024187.3 5474533 4135377.7 2064553.9 2521560.9 0 26135.4 0 114122.8 348715.7 359185.9 2555599.9 854272.8 4037309.8 3251760.1 1125836.6 3406921.5 597057.2 4522955.7 721538.8 2545796.3 1286784.5 7925930.9 703730.5 5219498.3 4054333.1 3895319.3 4064989.1 2103030.7 1486168.3 839211.8 597242.6 398874.1 469915.8 2379284 3985515.4 2335277.6 728267.9 2246589.1 1355285.8 779920 2352710.2 1795724.6 2269482.4 2203679.6 4036106.9 2748423 2862403.8 1719789.1 3171716.8 755435.5 862842.2 3653418.7 4527323 476541.6 443803.4 534845.2 38762.4 0 0 1130418.2 6061711.2 5377285.3 4047189.2 433199.8 3392631.7 3554492.4 1896505.7 2983480.5 2675353.1 1535987.4 3850252.8 1806510.1 3175106.7 2231867 3100288 5766786.3 1807116.1 3577845.1 3442826.3 0 2428495.8 3044015.1 201745.7 2144140.4 956042.3 2184750.6 1480921.1 2556504.7 3434498.1 3502668.7 2453128 847474.1 3743992.9 158156.4 5592219.2 2496244.3 1999878.8 2194891.9 755250.9 1123590.5 2881250.1 2542669.8 0 0 0 1151347.9 1207805.6 1153056.3 2212173.8 1373617.9 1311083.5 1775202.9 10961680.8 2705574.2 2421237.6 1983225.3 2598843.2 1365656 1651052.1 2564188.7 1797754.5 2833519.3 1972421 1705773.9 4225908 9842920 2333583.8 1427848.6 2264101.8 1083399 1136391.3 2207080.8 1953740.6 1804731 1234393 1527576.1 4721088.3 2289948.8 1836841.5 3014593.1 1621889.9 2097327.4 2259349.8 1787443.4 1629664.7 2330655.2 1693513.9 1357468.4 3094128.8 1895519.1 2953153.4 1753716 1019126.6 1025328.5 1219733.2 76921.7 11700.1 0 3271325.1 7127609.4 2825496.5 4545506.5 2572574 704463.4 2850118.5 2317539.3 1332331.7 3757503.2 3474880 2725402.3 2257149.8 1330690.1 4421770.5 3963045.9 2406222.2 3614890.8 2876477.7 2760464.7 246505.2 11425.1 5635284.5 1729500.3 2215932.4 2013190.9 1583306.1 3410023.3 2366894 4517935.3 1990893.6 240569.9 202935.3 2054635.8 1434576.4 1135809.4 3825903.6 2332833.9 2112709 3387246.4 474461.5 101945.7 232034.9 184317.3 788229.4 171.138_23.9 C03092;C04433;C07276;C09790;C16462;C17621;C18020;C18027;C18066;C18202;C19082;C20326 6-endo-Hydroxycineole;2-endo-Hydroxy-18-cineole;(E)-37-Dimethylocta-16-diene-38-diol;(6E)-8-Hydroxylinalool;Limonene-12-diol;(1S2S4R)-Limonene-12-diol;(1S2S4R)-Menth-8-ene-12-diol;()-Neomatatabiol;Citronellate;Citronellic acid;37-Dimethyl-6-octenoic acid;(6E)-8-Hydroxygeraniol;10-Hydroxygeraniol;8-Hydroxygeraniol;p-Menth-8-ene-12-diol;1-Methyl-4-(1-methylethenyl)-12-cyclohexanediol;Menth-8-ene-12-diol;(4R7S)-7-Isopropyl-4-methyloxepan-2-one;(4R7S)-4-Methyl-7-(1-methylethyl)-2-Oxepanone;Mentholactone;7-Isopropyl-4-methyloxepan-2-one;8-Methyl-6-nonenoic acid;(1R2R4S)-Limonene-12-diol;(1R2R4S)-Menth-8-ene-12-diol;2-exo-Hydroxy-18-cineole M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;InChIKey=GJWSUKYXUMVMGX-UHFFFAOYNA-N;NA;NA;NA;InChIKey=GGAXPLCKKANQED-UHFFFAOYNA-N;InChIKey=OCALSPDXYQHUHA-FNORWQNLSA-N;NA;InChIKey=YVCUGZBVCHODNB-UHFFFAOYSA-N 171.138 23.9 3;3;3;3;3;3;3;3;3;3;3;3 171.1492_290 17658513.6 20889216.9 24583237.6 33094344.5 42887954.1 12126813.5 12090504.3 20530562 19996404.2 11588428.3 24501176.6 20431439.7 18388465.9 22291597.5 39615624.5 25732473.6 5546612.7 22079659.7 14451061.8 1877793.7 10249743.5 39136345.8 27120571 11608457 19254252.5 15987140.7 16457262.6 9087258.6 39100384.2 11325445.6 18063018.1 17667884.1 27241096.7 33119647.1 9370842 30619135.4 25409870.2 21975038.2 17757374.4 29106692.9 23742109.8 18077124.8 21234056.9 34377670.7 24466044 20393793.7 27623176.8 26813836.2 22516430.7 32916125.1 13318576.7 15163439.8 25913159 21942603.1 6841549.7 10546044.6 19638120.4 26701530.5 18078608.4 12198211.4 18781447.6 19868397.9 23323800.9 10226225.8 32625975.4 37427731.9 39451246.3 24344356.2 36848070 17898949 25778409.8 39299454.7 28926141.6 21828799.7 11957043.5 5228258.1 14868950.9 13322064 25576005.2 36919155.8 21659956.9 25497528.4 12449387.9 22961062 21263363.4 7784972.7 24960194.6 30315671.7 21094922.2 26707217.3 27345867.6 10673218 29918815.4 31753099.6 26587458.5 16424698.7 12886065 6452480.8 20854501.4 16631075.9 15229447.3 29202578.2 20701817.5 10731945.8 19568383.9 32902725.5 25707509.5 32498561 27586879.7 33127083 18933402.9 37878144.7 9857004.2 32639410.1 7020066.7 7480918.8 19875874.2 28143087.7 27599381.6 33829529.9 27839397.4 22663008.5 33689606.3 34226219.8 32000167.2 12313291 13951197.5 21590955.1 20313564.7 13855337.8 11974806.2 17047095.7 29941223.3 16332797.7 22549044.6 22997718.4 13747737.2 24836226.6 9934937.6 31723101.7 15764594.1 11904354.2 11160567.8 25389988.5 3290637.7 27181489.9 16855236.8 13995106.8 30968824.8 25737102.1 26981880.1 5448450.1 17620295.8 21487423.7 33201263.5 18473216.9 20139875.3 21830740.3 17434035 31146048.8 17059833.7 20810760.1 22038852.7 14635953.7 21007763.2 16758067.2 8432582.6 35521960 13060699 50582078.8 27002867.2 20321248.7 11903381.1 14194844.9 10725299.8 35029390.1 13498999.9 38828305 17188050.7 20161086.4 18932186.7 11757460 27232503.7 14086698.5 15168495.4 26358529.9 12114381.7 28955782.2 16319016.4 16075515.3 18086853.7 16732179.8 28242852.2 7404492.2 15916014.5 7460100.9 23836957.5 31808692.1 31697109.4 17974672 16900123.1 19107486.3 20131301.7 31940907 37672120.7 27242998.3 13980093.6 12372245.1 21062835.5 16848113.9 20271389.2 9709356.5 12185509.3 18406604.9 15465603.8 17381629 22732467.5 21857662.3 28660037.7 24278492.4 35294232.8 32021002.9 7175664.1 14868781.3 20505842.7 12032434.6 21006310.2 26883208.1 23712223 13633441.7 9456482.7 16116252.4 28959156.6 18182606 40388617.5 14535677.9 21762176.9 24259046.7 26373240.6 3814134.7 12174309 4786580.8 19977373.9 40704165.2 29798893 39400418.9 29841315.9 171.1492_290 C02722;C07328;C11344;C16834 N-Methylhexanamide;3-Methylbutanol;Isoamyl alcohol;Isopentyl alcohol;Methyl tert-butyl ether;tert-Butyl methyl ether;1-Pentanol M+ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple NA;InChIKey=PHTQWCKDNZKARW-UHFFFAOYSA-N;NA;InChIKey=AMQJEAYHLZJPGS-UHFFFAOYSA-N 171.1492 290 4;4;4;4 171.5523_100.1 16268675.1 3212865.7 4312073.3 5128081.8 9005553.9 9402804.6 25574430.5 16465050.4 9775520.6 11949906.9 29866242.1 20202235.8 18263167.7 24070770.7 24451911.3 17038379.2 18163392.3 14274179.9 11706972.5 17099794 7365810.6 20878467.4 28763585.7 28376561.6 18615960.6 7079627.9 11982103.8 29740414.8 23201908.6 23417318.6 21637193.4 16056182.7 19246292.1 25421302.2 12842443.8 27052351.2 11649230.1 9811272.3 30007809.1 11968534.3 14341389.4 13869135.5 13780603.6 25627204.5 22427030.4 28599746 9975490.5 18040921.8 7400463.4 7260390.6 4969785.9 10636784.7 8441863.9 8012695.4 9925397.4 16952580 23603497.9 13139201.8 31639746.3 24356052.6 13495553.7 29917318.4 28079359.3 33348576.3 31110396.4 15889133.5 9301202.7 29554552.1 16130445.6 15497750.9 11843766.3 12397953 8893879.7 13018236.7 6158532.9 6477254.6 17602383.3 25960588.2 19736203.3 16373222.2 18969176.1 33352755.1 16112612.4 23981046.3 25011373 19681956.1 6902770 19450546.5 10328589.2 14618641.7 23336105.4 13825919 12373401.8 16165873.1 11997639 22732567.5 14804650.6 10961377.6 7433638.6 4919645.2 4238757.5 7230476.9 12246867.7 30383032.6 19505911.9 29779518.7 16461098.5 10954248.5 13705189.1 15318812.5 25451998.2 28607351.3 15215334.4 23643304.8 18981987.2 11399454 17252734.8 26961356.2 24011278.4 13503719.3 21780993.3 21319738.5 10029154.9 10344343.4 9903144.4 6409736.8 9284848.4 18589295.6 25879652.3 22083938.3 20873219.1 12592077.6 17362293.7 16446496.6 6190251.2 27126617.4 25504129.7 547004.7 22593590.8 20547393.7 23608638.9 14663207.6 23453732.5 18904146.8 11655245.7 29680463.9 4337546.3 5129911.2 8142996.7 3762799.6 14322448 6861835.7 20018216.8 20508003.9 16673278.6 16742964.6 9690784.9 25424331.4 7419675.4 11281419.1 8264772.3 13088049 15002558.4 5852872.7 11885183.5 14113532.9 9123916.7 14418814.9 20604573.2 30042876.4 25044240.5 17408068.4 24670384.3 5469251.9 9152548.4 18405096 17370232.9 31310817.8 20557476.4 14277102.4 17685798.6 11122552.7 19817227.3 13347590.4 23804315.9 15728272.8 39109602.5 16476889.4 33948575.8 6486830 16915141.6 21667069 11224576.3 17658385.1 16070745.3 24616733.2 18774131.2 9375269 7183901.1 2893553 6364831 11564122 11336570.8 23303167.4 31164479.7 30809717.2 26406699.1 25375001.6 28657060.3 13886799.6 15281764.2 14935425.6 8437463.2 23869387.9 12910749.9 26548717.4 20317279.5 23589372.2 12796205 16750580.2 10532353.8 11326701.1 7009100.3 5768377 21152561 17158406.7 25355813.6 30515018 29647771.3 15993884.4 14081611.6 8773190.1 16521204 19929823.9 14235724.1 12411724.1 11657811.6 29226019.2 13912091.2 9706776.2 22590114.1 12549973.5 12977443.6 9984338.9 13378622.9 6570599.5 10423290.8 171.5523_100.1 C00961;C01075;C04293;C05902;C08651;C10038;C10058;C10098;C10203;C10520;C10534;C12037;C12135;C16227;C16228;C16230;C17059;C17811 Sterigmatocystin;N-Sulfo-D-glucosamine;Chrysoeriol;574-Trihydroxy-3-methoxyflavone;3-O-Methylluteolin;3-Methoxyapigenin;3-O-Methylkaempferol;Leptosidin;Diosmetin;Luteolin 4-methyl ether;Hispidulin;Dinatin;Scutellarein 6-methyl ether;Kaempferide;Kempferide;Kaempferol 4-methyl ether;Cajanin;Pratensein;Tectorigenin;Pyochelin;2-Hydroxybiochanin A;Dehydroferreirin;()-Sophorol;(-)-Sophorol;()-6a-Hydroxymaackiain;Rhamnocitrin;7-Methylkaempferol;345-Trihydroxy-7-methoxyflavone;Questinol;16-Dihydroxy-3-(hydroxymethyl)-8-methoxy-910-anthracenedione M+H+NH4;M+2ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+H+NH4;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H Multiple InChIKey=UTSVPXMQSFGQTM-UHFFFAOYNA-N;InChIKey=PRDZVHCOEWJPOB-QZABAPFNSA-N;InChIKey=SCZVLDHREVKTSH-UHFFFAOYSA-N;NA;NA;InChIKey=MBNGWHIJMBWFHU-UHFFFAOYSA-N;NA;InChIKey=SQFSKOYWJBQGKQ-UHFFFAOYSA-N;InChIKey=ALFNTRJPGFNJQV-UHFFFAOYSA-N;InChIKey=FPIOBTBNRZPWJW-UHFFFAOYSA-N;InChIKey=OBBCRPUNCUPUOS-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;InChIKey=SNBGJGNOQURXCI-UHFFFAOYSA-N 171.5523 100.1 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 171.5817_85.5 1426662.9 5676318.5 0 0 0 0 0 0 0 0 3253841.4 0 0 0 2104422.9 0 704389 0 1445203.1 0 0 0 0 2881425.3 0 471980 0 1881978.9 0 3287164.6 0 0 0 0 0 0 4301046 0 0 0 0 0 0 0 0 0 0 0 3913971.8 0 6839947.7 5462244 0 0 0 4653480.2 0 0 0 0 5120210 8733666.3 3945113.1 0 533070 1284989 1128554.5 868416.4 0 607289.2 7718107.5 865122.5 0 0 0 0 0 0 1806698.3 0 2196378.5 0 0 1936196.9 0 0 0 0 0 2128668.5 0 1619711.3 0 0 904313.1 0 0 1144657.8 0 4268527 3081996.3 0 0 0 0 0 0 0 803254.5 0 0 960127.2 0 0 0 0 3242463.3 4722234.7 0 0 0 8537054.4 0 0 0 0 0 0 381667.2 0 1020315.9 2838362.8 0 0 0 3139692.9 0 0 0 5754944 0 0 0 0 0 2087975 0 0 5487615.2 3602481.9 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 270754.5 0 0 0 0 0 0 0 0 0 0 0 5304071.8 6075513.3 0 0 0 0 0 0 0 2782865.5 0 0 0 0 0 0 2692064.5 0 0 0 0 0 0 0 0 0 0 0 0 1045584.9 0 0 0 0 0 0 0 0 0 0 545699.8 0 0 0 0 0 1152828.2 7034107.8 1670080.5 171.5817_85.5 C06046 Salidroside;p-Hydroxyphenethyl alcohol 1-O-beta-D-glucoside;Tyrosol glucoside M+ACN+2H Unique NA 171.5817 85.5 4 171.9594_106.1 6762037.7 8554641.7 5651976.1 4825717.5 5736751.2 9569568.8 9653482.8 5356109.7 7434760.9 8759663.1 9162759.3 7052537.3 9472215 6464036.1 10892335.2 7037057.3 5759702 5984661.4 5355851.3 6393943.8 9966247.9 8464139.1 6545864.3 10207817.2 7121043.5 3711712.6 1909433.3 6241602 4126800.6 6149902.8 6668813.4 7512560.5 4973928.8 5038003.2 7371066.4 5859714.2 6025350.8 8492640.9 3779422.3 4921826.4 7174434.5 5649704.2 5026033.8 4506225.7 4685421 4859553.4 7333763.3 6375970.7 3625940.9 3380866.4 80494.6 3809062.8 1503996.4 2057595.7 3267695.6 5542912.1 6646875.1 6229313.5 7230209.3 6463892.1 8216948.8 6081374.6 6009116.9 6944740.7 6919704.3 7264163 8948376.1 5706475 8456724.5 10437842.8 10974901.8 5863822.4 6555006.5 6581597.2 2639381.5 1971281.3 4529739.1 4973025.4 4458944.2 5243867.8 6483326.5 7027444.8 6334782.7 6487459.1 6560174.2 4778012.5 10617843 6868244.9 5566774 6749423.5 6606641.8 7783816.1 8035061.4 6068994.8 7315492.2 6805318 6422543.3 3621092.5 2332507.3 1524264.8 1101010.7 2113665.3 1634492.1 4288920.2 4430846.4 6595671.2 5350114.3 4121876.5 7303530 6029289.4 4922779.3 6099261.3 6396793.9 5825603.6 6846941.3 6138874.9 8366740.7 5709675.7 8022669.9 10794190.9 6376836 7657177.4 6738178.9 3616013.7 3907813.8 7190652.8 8207868.6 8805585.7 10291883.3 8402489.6 7991162.1 7392516.6 7087662.3 7281238.8 6351382.4 6512625.4 6140382.3 4297164 5453597.5 6883693.9 6664519.1 8262557.4 6117082.7 8170950.4 6678501 5950934.4 3072173.5 1816657.3 1542576.2 931766.1 1761854.6 2036828.3 6346977.3 4486920 7640354.3 7274262.8 8948509.3 7094427.9 7336042.8 6952203 5908459.5 4997991.3 7944740.3 6586976.5 9628314.5 9456264.6 8071112.7 5708903.5 5797256 8123487.5 5455147.7 5818151 7780314.8 2529030.6 2240075.7 6606561.8 5430929.6 6265284.3 7424056.2 4936251.3 5705776.9 9071417.1 7831191 3735514.9 4646790.9 8950526.8 7166901.6 7418496.6 4388384.1 8599143.3 6539780.3 6093341.5 4984179.8 8159384 5362052 6340014.6 5564353.6 3839573.6 1945222.8 2596555.9 1810712.3 3153148.1 6096418.8 11874480.7 6617935.4 7416463.6 5455824 5907623.1 6649391.2 4671418.5 5648102.2 8715098.8 7582635.3 8822868.7 9179403.4 7197594.5 7535276.6 5216986.9 4721044.4 5897188.6 8283848.5 6212787 2735951.2 1482375.4 3684422 6372839.4 5546490.4 5390418.9 5225533.1 6419181.7 8540463 7107706.1 5155141.8 6195186.9 2994072.9 7968096.9 6865598.7 7279212 7390879.9 6311130.4 5920508 8337249.2 7402508.3 4059076.9 3798534 2491211.1 5213399.8 171.9594_106.1 - - - - - 171.9594 106.1 4 171.9777_90.2 780515.8 1173489 463810.7 502054.6 626751.6 1165908.2 654232.9 854300.2 767235.2 765131.1 810402 1090126.9 1092004.3 823738.7 725003.9 629737.9 625855.5 816553.6 742467.7 767764.7 647637.6 706565.3 516460 833212.9 696833.4 610084.8 225791.6 690472.5 647897.8 547826.2 635339.4 566763.6 665278.4 439616.2 725530.9 643725.6 578995.6 579579.8 558076.4 621494.2 534338.2 861873.2 947045.1 905433.2 634458.6 673886.6 495394.2 976470.3 576617.2 841685.3 673796.9 0 0 0 0 920905.8 624146.9 492208.8 553185.9 520008.1 818212.5 1392468.2 599098.8 703875.2 689391.2 814777.5 901857.5 789862.8 686137.3 678721.6 657881.2 785151.7 809117.5 943938.8 504832.5 0 492504.8 951775.9 602465.8 568045.3 821324.5 593215.7 714472.1 630266.5 640019.4 839391.4 489709.1 658045.8 845471.4 489628 519199 743431.2 766859.3 784172.3 909955.2 678526.8 804633.9 270194.6 498067.8 0 0 0 0 800100.8 1058858.2 578455.8 514732.9 496323.8 477009.7 962522.9 647591.9 786493.1 940742.3 553498.7 738597.4 699159.9 689822.1 441243.2 855766.6 652330.5 573466.6 888063.2 617018.7 635678 482576.3 757573.7 657624.2 1051069.3 643828.8 1221578.9 621430.4 968412 689938.3 521247.3 674647.6 637595.7 820434.9 810378.9 560657.8 744023.1 565091 553682.5 623193.7 630166.1 609268 593894.7 0 0 0 0 0 228253.2 656590 541594.3 664168.7 833495.6 861826.1 742810.7 865936.3 646044.7 825567.9 661132.9 616271.9 697134.1 508077.3 872375.4 581770.6 827532.3 580809.2 568040 607492.6 1035724 633597.5 0 0 0 609612.6 581291.3 685270.2 938829.4 664253.3 681452 575745.3 527108 473024.4 588909.6 1286745.8 757922.2 895001.2 596755.2 899428.9 715085.7 538305.5 413266.2 590771.7 672811.6 0 0 0 0 0 0 0 396676.5 489612.3 649340.1 702257.8 442611 579082.3 537717.4 729520.8 744372.6 1392525.9 754630.5 676325.7 746551.7 802629.8 565727 1089487.3 700552.1 565968 858823.8 0 0 0 636720.2 485417.2 704224.6 607863.4 669838.5 645846.7 761278.3 747208.3 925622.1 911582.8 730810 692299 559152.9 583491.9 581594.2 846326.6 758802.3 659990.5 443252.6 526895.4 690775.7 850509.8 171.9777_90.2 - - - - - 171.9777 90.2 4 171.9817_61.7 317129.9 0 0 0 750538 811413.3 1679869.1 820896.6 1409197.5 3874150.7 1405825.8 566639.3 1985250.7 1290283.3 751666.8 1855067 1595179.8 1972779.5 1677862.3 2369609.7 953045 348644.3 1432118.6 1119968.7 1455992.9 0 0 153989.6 1098892.3 1811341.9 502590.7 1520912.7 1197007 744304.1 2791045.4 1025036.3 677871.1 1253108.8 608341.6 1702040.2 977271.3 4057319.2 965955.7 1356504.8 1809887.2 1171033.2 1767546.8 1026452.3 0 0 8047617.9 0 0 0 991754.9 1554121.2 1125903.3 1443572.9 1220983.4 1511750.2 1239282.8 934094.7 2083482.6 886303 980822.9 1538825 1612647.5 1011548.7 2100880.1 1862402.7 966219.2 3244310 671382 1827241 0 0 568246.7 9289127.9 1014590.9 2035769 930256.8 1728582.8 2326807 1712608.2 1380674.1 1126482.2 1396004.6 1494788 1313054.6 754522.4 823986 691084.6 368155.6 1777768 921977.4 794879.8 1432945.1 0 0 0 0 0 0 1377282.1 2249381.9 1637364.9 1169984.4 1773543.3 1925923 1817776.6 1201822.9 1319058.4 1342318.6 1120427.5 1463801.2 1484290.2 1340025 953794.7 1633195.1 1270763.2 1134884.6 1056066.7 1464410.6 10503758.6 1821944.6 1549087 1576945.8 1328964.4 1033156 1262941.7 1347914.2 1253613.3 1349853.7 1261989.6 1336672.7 1108013 1106760 0 1263633.2 910161.9 1017162.3 1924933.9 2840191.8 1092937.5 1147699.5 1750572.5 0 0 0 1444111 0 0 782904.2 977185.3 1278813.5 1296141.1 4180624.9 227974.9 4949100.1 2088059.3 1675327.6 1297338.4 3153412.7 445541.6 2040251.7 1478179.5 431401.3 1871688.7 1299293.2 1019373 655218.1 738720.5 1112981.5 5951823 0 414639.1 924590.3 2279811.1 974359.1 2023116.1 1290871.7 339961.6 1305278.4 988210.5 1779173.7 1098419 1029810.3 505311.6 737847.9 1561684 1092763.3 800751.3 350086.5 3610424.9 1457063.7 1178247.2 0 0 0 0 0 0 1565675.4 1168830.3 908664.9 1518274.7 1625067.7 1131466.4 1156849.1 99929.1 1564564.7 1904229.5 2025131.8 2004862.8 1205672.7 1219714.9 364795.9 1795691.4 1346104.1 393318.1 2113252.5 2232515.3 0 0 1376657 2346687.3 6176554.8 1162926.9 684713.1 3117986.6 1909628.7 1270625.1 653066.9 626335.1 0 3910170.7 943756.6 1251778.9 519603 1134050.2 1681926.6 1245067.9 1194989 0 0 0 288855 171.9817_61.7 - - - - - 171.9817 61.7 4 171.9848_293.1 2276095.9 882139 418827.7 382703 1782971.6 2643862.2 3924395 4482200 4393835.8 4625454.3 2826991.7 3717814.7 2986093.3 4867871.5 4299564.3 4720594.9 4011195.5 3163517.3 4356308.2 4688007.7 4473086.9 4956203.4 4580962.1 4546985.4 2820510.4 1696535.4 1250515.5 1911843.5 3647191.1 3795874.6 4497526.6 4852932.2 4962502.1 3562974.9 3744364.1 4419959.8 4386711.7 5084866 3656340.4 3509719.7 4082283.1 2413645.3 2916503.4 4228069.8 4451847.6 3204931.1 3529647.6 4478937.2 556025.7 726799 1430149.5 1075485.5 0 0 1447752.5 1627760.3 2894262.4 4983494.7 3848654.4 3994998.6 4152270.5 4256494.5 3584582.4 4721018.6 3992096 3917167.8 4285435.6 4808147.8 3359629.4 3952364.1 4521614.7 4320309.6 4046086 3878215.9 757246.4 730202.8 664272.1 2576010.5 2978210.2 2404912.4 2302205.8 3374706 2684391.3 3102246 2601349.8 3247333.4 4595848.9 4457975.7 4937669.1 3812375.3 3928546.3 4977462.5 2980264.6 4626278.9 5116892.9 4492030.3 3575738.7 990969.5 1129997.2 1074911.7 523429.1 527140.3 638321.1 1676141 2231873.1 3172619.2 1869361.4 2996765.8 4011695.9 4158826.1 3428907.5 4500735.4 4553929.8 4817892.7 4878907.8 4775721.2 2252925 3623640 4695731.7 5085229.1 3436913.5 3969171.1 4463704.8 1010646.3 2198163.3 3422271.7 4149857.2 3958947.7 4930421.9 4766578.4 4818939.6 4782925 4908152.5 4384012.5 4863720.1 4074806.4 4146484.3 5275768.3 3397217.3 4334163.9 3732175.6 4742779.8 3218551.4 3632898.2 4603328.9 3339114.3 2189510.3 1666758.2 473366.6 437335.7 0 668232 3072632.3 4024033.4 4049124.9 4492621.8 4258804.1 4204355.6 2448212.3 4709169 2749005.4 1945670.4 4395041.7 2783619.2 4710790.2 4717487.2 3505183.8 3290487.2 3105302.6 3330721.5 4267643.7 4020750.2 4041397.9 523937 112105.1 3034160.6 4061645.1 4385543.1 4890940.5 4148941.4 4634309.7 4268060.9 3801803.2 3451441.3 4415236.1 4562061 3459264.5 4564044.2 3258171.3 3801994 4819168.9 4787412.5 4568444.7 5103721.4 4605162.6 4616085.9 1486649.6 836367.9 737343.5 1277010.3 939738.7 909809.3 1832203.3 3623145.7 5179004.4 4715063.4 5572957.8 4035680.6 2919907.8 4402407.3 3681391.7 3848775.1 3682430.2 5045823.3 3861309.8 5087893.6 3947381 4576913.7 4626015.3 4820157.4 3888506.3 4088790.9 1054104.9 1060166.9 2664161.6 2586733 4195397.2 4512064.2 4329596 4273511.7 3558880.1 4351441.6 4823415.7 3156469.9 3791697 4149026.7 3906452.9 3294247.2 3229291.4 3244787.2 4502881.9 1796809.8 4114283.2 754907.2 1090788.1 956149.4 1487726.9 171.9848_293.1 C18243;C19199 235-Trichloromaleylacetate;22-Bis(bromomethyl)propane-13-diol;Pentaerythritol dibromide M+2ACN+2H;M+2ACN+2H Multiple NA;NA 171.9848 293.1 4;4 171.993_16.7 1750409.9 1165828.7 1030948.8 1151346.5 1118369.9 1242828 1258648.3 1279557 1245820.4 1157731.4 1260391.3 1290364.2 1214126.8 1214419.2 1207079.2 1192797.4 1135018.1 1094468.1 1142515.3 1232193.8 1123893.2 1102833.8 1036112.7 1041720.9 1037323.4 803930 544099 655234.2 823219.4 896190.7 933180.4 918976.5 793951.4 918352 999255.7 919657.8 841073.7 891141 999433.6 965542.6 969219.1 864118 901034.4 927908.9 892865.6 942303.3 974207.9 890752.3 766620.6 584173.9 638289.5 510858.5 577399.7 418655.2 1074429.7 636500.7 672958.5 785741.4 667579.3 995978.3 1023103.3 1113136.5 1083959.2 1090582.7 1026863.5 1074674.8 926649.7 1064751.4 1029392.9 1031315.5 1103191.5 1048760.7 1220414.8 1218947.9 685167.3 1086553.9 938878.3 758824.6 934389.5 999351.8 1162715.3 1140010.4 1085322.7 1130158.6 825072.3 976091.5 1133525.6 1158615 1068424.6 1020963.9 1110582.9 930301.5 1070382.2 1377916.8 1014964.5 1120653 1170784.3 1328504.3 583309.5 1047688.1 987139.3 945333.2 1044255.3 1393167.7 1130982.2 1421744.5 1433965.3 1042259.6 845415.4 1006046.6 1125703.3 1196196.9 987641.1 981974 1027024 930064.2 1028526.1 909531.4 906781.8 960293.4 895526.6 914250 1080624.3 794726.2 532525.1 603370.1 1040127.9 755028.6 916747.1 928190.3 920668.5 1065613.5 759801.2 963367.8 954702.3 829327.9 986859.8 1682140.3 1005138.7 944070.6 994004.4 838705.2 983554.1 853853.7 833267.4 1070626.8 713599.2 712890.3 757817.7 787865.4 515653.2 481337 828076.4 603849.6 878823.4 687041.9 866558.9 864230.5 1111251 1040161.9 977839.3 1011953.6 1003217.6 1064843.7 958415.6 1081501 1155207.2 1127412.3 1156930.4 985906.9 1177215.4 1123284 1211967.5 1102255 707301.4 573340.5 788239.9 930163.2 814623.3 876769.6 923576.8 858986.9 1290828.1 1061705 1028843.4 1086324.7 985322.1 977395.3 996577 930968.4 1100473.2 1148213.4 1159419.1 1098285.6 986945.6 1160986 981267 636137.1 632790.5 607325.8 523704.1 511294.7 536591.8 545331.8 806220.6 921808.9 847346.3 917401.1 968240.4 1046308.1 979731.6 1012703 1010689.9 1144331.5 938665.6 907413.4 1026927.3 1079370.5 1102125.6 1130400 1028448.8 1052917.9 1005784.1 726158.3 803271.9 952100.3 969949.5 1216129.8 1079362.3 940927.1 930749.2 1148223.1 958105.3 1001878.7 1464465.7 1131671.2 1179996.8 1066236.9 1284252 1063926.5 1082595.6 1383519.4 1188106.7 1057197.8 868138.6 683218.6 770612.8 171.993_16.7 C13058 Calcium L-aspartate M+H Multiple NA 171.993 16.7 3 171.993_295.5 36746812.5 28610822.1 13207206.6 14172134.2 28994799.6 49235063.5 40773560.3 32813491.8 43993358.2 43956501.5 44025492.2 38525550.3 36043182.7 36146992.3 37399656.3 35599686.5 34141065 34414424.8 34425273.2 19444894 32924968.1 33676484.8 27468645.9 33610770.7 30973650.9 6880255.9 5027480.2 17306205.3 25787658.4 24548685.1 25540313.9 25797870.9 26094152.9 25725113.8 27918391.8 24606988.1 24852035.6 24313173.7 25378833.3 26239155.5 24204092.5 23733756.5 16268547.9 22592846.3 21765000.6 22715874.7 22807296.4 22141371.3 13102353.2 8966239.8 4317833.1 3488102.8 2284629.9 2110852.2 12487881.2 21504600.4 23283518.4 27491259.6 28353624.2 30420997.8 32529866.9 30236844.1 32236888.3 34360350.7 28966729.2 29748111.2 28707967.6 40731608.6 30098787.4 29650684.3 35115994.4 30685932.8 35268037 35364100 6875655.4 6339884.6 7722195.8 19515500.6 22311220.1 24518217.6 22702852.5 30328344.4 29961970.3 26652871.6 29104777.8 30928607.3 25127813.7 25949752.6 27130609.9 28365669.1 33667629.7 29890584.1 30424861.8 21474584.3 29989292.4 27060942 33232710.7 7417814.7 6463866.7 4351994.5 0 3184259.5 3309086.5 16778457 27000358.4 29973103.8 29469274.4 23104927.8 28853680.8 30168007.4 31973400.1 28185953.1 34892173 29538750.3 34295431.1 30453631.7 33800533.1 31502274 30478816 30015359.9 29295071.1 28378630.9 33405963.4 7454598.7 14500299.6 24010896.9 20222519.8 26080527.4 28737197.3 27585033.7 28282379.7 23994308.2 27331499 25619256.8 21840734.9 26587059.3 28263487.9 29789238.8 34239240.1 20912099.8 28419356.3 25614232.2 26645582.8 29168385.2 22345724.6 31100561.9 4483495.8 0 0 0 3532626.7 7255359.7 19374746.1 22326732.3 34007318.4 26456185.2 34629633.9 27979009.8 36642999.4 31570835.9 26498221.7 30253447.4 30036049.2 31117278.3 31307206.7 35780736.6 28654738.4 32405214 32806799.3 27019392.9 20369786.5 31711749.9 37553058 6898154.8 7843540.6 16827205.3 23815322.4 26250588.6 22589716.7 21371548.4 25943839 25226135.8 25812904.6 31635734.6 27394451.2 21132136.8 32302987 20192971.7 24351411.8 29733310.7 24437951 22912806.4 23278794.9 27900983.1 26011671.4 28014710.8 6147502.7 7853583.6 1537925.2 1943809.7 4059287.2 4274008.7 11072731.7 19053132.7 17055531.8 26581743.5 28295859.4 30200012.7 27329787.2 25886996.9 28318707 29937996.9 28395456.1 26891081.4 28960980.6 31700987.8 30884432.7 19108333.5 30571029.1 28642479.7 29955943.7 33955795.8 7641607.7 2854317.1 10609884 20036812.4 25150749.9 27277049.5 26044858.4 19374472.2 30958595.7 27129505.1 30597068.7 35034570.2 32127613.5 29783867 29018136.8 31191461.4 30775726.7 27606880.2 31017240.6 25664530.8 32790626.5 17881471.5 10826018.8 8349316.6 17398082.4 171.993_295.5 C13058 Calcium L-aspartate M+H Multiple NA 171.993 295.5 3 172.009_118.7 4179750.4 4459360.4 5584529.8 6672984.9 2717562.9 2771161.4 3036730.3 3533285.3 3155422 4581963.6 3408926.7 3351554.9 3179163.8 3665187.1 3123112.1 3434736.3 4096933.8 3192130.1 2960477.1 3545776.1 3774006.8 1727233.3 3329629.7 4069307 3627647.1 6962094.3 6446293.2 2383368.8 2060592.6 2200606.2 2047542.1 3187861.7 2306644 3745622.5 2992972.6 3148964.4 2694296.6 3225266 3211968.7 2200115.5 3867669.9 3128482.3 2704694.6 2541954.8 2657491.6 2567032.8 3705955.4 3279755.7 4433063.6 3963924.3 9037205.5 8722824.8 7155579.9 7315304.9 2659805.8 3268282.4 3561509.5 3322171 3351843.1 2573197.9 3415036.9 3187594.5 3256962.4 2899540.7 2953500.9 3187754.2 2919367.3 3044024 3174424 3298684.4 2635908.6 2994775.9 3172578.4 2708019.8 7412095.8 5693080.6 2549262.6 3115631.1 2892502.7 3135075.8 3173144 2848674 3128738.5 3256481.5 2665914.2 3245575.9 3335922 2875341.1 3388308.5 3019124 2971071.6 3229059.6 2585449 3001139.6 2854190.3 3213943.4 2823900.2 4651425.7 4765059.4 6833211.4 7654426.3 5083908.9 6109727.6 3232529.4 2871936.5 2740206.6 3326019.6 3255409.6 3220906.2 2552697.9 3045419.7 2850520.2 3707782.7 3637623.5 2676453.6 2741709.3 2988066.1 3282605.3 2806352.7 3019687.5 3333732.9 2584491.6 2907862.9 5039530.6 3168538.2 3139842.6 3175884.7 2992579.7 2739872.9 3349213.1 3039037.4 2708562.3 3375038.9 3046558.7 3327464.4 3351096.1 3344341.6 3628426.5 2921121.3 3178686 3409222.5 2889907.8 2640851.6 2807670.4 3044777.4 3057698.2 5376161.3 6600743.8 9895001 7025103.3 8020039.7 3318319.7 3189015.7 3061971.3 2954381.1 3363910 3168671.4 2573097.4 2717140.7 3483262.9 2916602.7 2719375.9 4031405.2 2993520 2939018.4 2677884.4 3310878.1 3628392.2 3253070.7 2909141.8 3283276.2 3178102.6 3558134.7 7101939.7 4088042.8 3100137.3 3685017.8 3398525.1 3355720.3 3050794 3705476.1 2819067.2 2939617.8 3106689.7 2709632.2 2893348.3 2847598.7 3126606 2889434 2751832.4 3252260.1 2577245.2 3721513.7 3734685 2880338.3 2433030.5 6564167.8 4720775.6 7054115.8 8815911.1 6714863.7 5248363.7 3546111.5 3040163.9 3738257.3 2560880.3 3963563.2 2906936.3 2009254.4 2519610.2 3273659.9 1668929.5 2551563.6 2591868.3 3187302.6 2735732.6 2179940.6 3255773.9 3012134.9 2895451.6 3364991.5 2481214 5394777.2 7252013.8 2995174.8 3048209 2676462.5 3607694.9 4010506.1 3603812.1 3003830 2517626.7 4052906.3 3378208.3 3512913.3 3031545.2 2725088 3808931.6 3796823.5 3329033.8 3736394.5 2568056 3594728.7 4122336.2 5145498.1 5098218.3 2903760.3 172.009_118.7 C00111;C00118;C00661;C19156 Glycerone phosphate;Dihydroxyacetone phosphate;3-Hydroxy-2-oxopropyl phosphate;D-Glyceraldehyde 3-phosphate;(2R)-2-Hydroxy-3-(phosphonooxy)-propanal;Glyceraldehyde 3-phosphate;Glyceraldehyde 3-phosphate;(2S)-2-Phospholactate M_[+2];M_[+2];M_[+2];M_[+2] Multiple InChIKey=GNGACRATGGDKBX-UHFFFAOYSA-N;NA;InChIKey=LXJXRIRHZLFYRP-UHFFFAOYSA-N;NA 172.009 118.7 2;2;2;2 172.0281_271.1 127228.8 845312.3 1025142.1 1058827 1004461.2 190979.7 717321.2 813350.4 1126340.7 656384.1 1130165.1 994627.5 1131141.9 1044338.4 1180961 1181411.3 819511.5 1350966.3 853806.2 411152.5 1547478.1 848047.6 2016077 771758.4 1234061.5 853739 1022670.3 1087785.5 1207103.9 1270107.7 1629847.7 1449536.6 1143002.9 1024083.9 1615753.1 1455041.9 988717.4 873813.2 1821666 599554.6 1095374.9 1267962.2 1638713.9 1420065.5 1796248 1592091.2 556116.4 511263.8 1432955.9 1314709.2 797138.9 1691471.4 1146394.8 1478297.9 1365873.8 1205675.7 1035221.2 933567.5 1325615.4 1088546.2 2096496.2 1062956.9 1119705.9 2156372.1 1351287 671515.8 839954.5 1270013.6 853569.9 761523.3 747837.7 1217188 864515.1 798088.4 465018.3 939209.1 1811498.7 1482616.1 1616207.3 354942.9 1313623.4 1262869.5 752655.4 987980.6 1514622.1 721356 777350.5 1049649.1 980369.1 759481.8 1225225.7 1456336.9 916810 932759.8 800342.2 862786.4 314369.9 1691455.4 788394.3 1245426.6 959925 1208490.1 1066280.6 1229771.3 2032497.8 1763292.5 1268518.8 651979.3 927809.7 409769.5 1006066 1790016.8 976029.4 1275671.1 589689.7 1878535.9 1257227.9 761219.7 842789.7 1059444 707987.3 381584 883643 619822.5 500996.3 478227.3 1392130 968039.3 1086149.5 802823.7 877616 800795.3 798792.2 1220583 1526778.5 1267215.5 1442235.2 1721756.7 1364006.8 1843541.9 1202837 1397830.8 1234685.4 1650082.9 1497396.2 681684.3 1186231.5 731601.5 990919.1 1173886.4 1119379.2 1108362.7 1153799.8 834228.5 790872.1 1500416.2 1475988.7 1483193.7 942748.1 625652.2 728392.5 1906868.7 1355749 1263367.5 587165.4 597987.8 1066571.9 511844.1 1706895.8 1424339.3 274443.4 878072.1 1950037.4 1632941.1 1014994.2 357637.9 1615250.9 834017.3 689053.8 1224719.8 1166737.3 1231134.9 943754.1 964096.1 732665.7 1646847.9 1192776.1 1256804.9 1823502 1086409.7 1038365 1312768 828579.8 322343.3 916198.3 1512251.8 1246650.9 1315413.5 1234970.6 393860.7 1007587.4 1673458.6 1266137.7 1341401.7 597194.1 1104375.1 557700.8 1322299.4 581033 1660747.1 968784.8 1404285.2 1128618.4 1058679.3 798331.4 576465.1 1552287 853261.3 1990889.9 1181793.3 1581881.4 1619158.9 1064368.6 1101381.1 1340474.7 1584295.8 765205.5 1035157.8 988754.1 726753.9 1528325.8 1400929.3 530647.1 1687486.5 892881.3 1085635.4 1168524.2 757235.3 804533 375762.5 963586.1 1702709.3 1735334.6 437773.6 1254126.1 918754.3 987538.4 172.0281_271.1 C19274 Nitrogen mustard N-oxide M+H Unique NA 172.0281 271.1 3 172.0282_24.2 2204826.2 234345.2 58000.7 121498 707562.4 472912.9 618417 603761.9 621928 619936.3 269599.2 297023.5 788310.7 537184.7 1054534.9 2306768.5 1254324.6 918941 928557.2 301286.7 529355.7 1029193.7 1728271 540560 930885.2 102060.8 908700.5 1402088.1 2190033.4 398767.5 1984090.9 997145.7 906615 2894972 477325.5 193977.4 819311.2 2437344.3 1316304.9 622787.9 881971.5 268998.4 2380695.3 377888.8 309715.9 573937 901893.4 864265.1 406076.3 56823.1 173150.7 0 0 0 1470482.8 894076.9 793005.8 148516.6 1348855.5 1020328.1 165354.5 1745099.2 161444.5 1089393.9 506846.7 1873562.8 1246658.7 546629.8 487833.4 188039.5 651855.3 914989.2 1963392.2 1516149.2 0 0 821917.5 561879.1 559272.8 480504.4 55902.5 1022860.5 1534492.2 641201.4 756903.2 2142468.2 1659380.7 1824840 1622189.7 193201.5 593521.3 1951252.9 904279.9 585535.6 1279474.6 1350027 131725.4 0 0 1222964.8 249114 0 899919.6 958577 815350.4 723925.5 517279.8 1156895.9 261409.2 1084300.7 190165.7 176700.9 2922676.3 1433235.7 1107933.7 611380.7 1165724 118651.2 2326305.6 1002801.6 1438090.7 362352.8 1412589.5 0 1206808.8 167826 135171.9 203197.8 1374579.3 757067.1 1087808.3 96043.6 860300.4 1312452.8 702459.2 296302.3 442221.4 1708325.5 606816 928332.4 2281019.6 1566504.7 619367.9 946095.4 1448917.8 1020603.3 0 2019176.4 116463.2 894759.8 969177.3 0 819918.5 473675.9 973907.1 775413.6 2132733.7 706864 638344.4 592179.5 1814164.4 1112774.1 2253185.8 349801.1 1020170 1461240.9 531847.5 757838.3 447622.3 740515.2 613628.3 570780.4 3376634.1 0 1363854.3 470319.2 553460.3 979437.1 332316.6 574728 852332.3 266834.3 723970 1006943.9 219554.5 1709467.9 1232129.3 1224987.7 583479.9 1047155.7 226897.4 1442707.9 1199324.2 999100.1 1082272 210670.3 0 1890616.3 0 252585.5 3538731.6 206318.3 672517.3 1075227.2 631082.9 1338066.7 548500.5 2322716.2 1051983.8 465760.3 665384.9 934307.9 3785032 541298 794203.3 1321211.5 769348.3 832535.9 650963.5 528340.2 1885836 879239.6 0 0 544379.3 702313.7 535382.7 445971.3 725523 674082.3 878288.4 830833.4 723585.2 770697.1 525553.6 1069038 621653.9 744394.5 335747 1250398.3 668177.5 1580101.9 873091.3 198618.9 209648.5 564589.8 628730.4 172.0282_24.2 C19274 Nitrogen mustard N-oxide M+H Unique NA 172.0282 24.2 3 172.0402_45.7 5672573.5 0 10620458.9 1773806.7 4935711 4877443.4 4744718.5 6430838.9 2797348.3 2950630.1 3641058.7 2790176.6 5148379.1 5063311.3 5521734.4 2692673.4 2713692.1 5093273.6 6849977.7 3478400.6 3570020.7 5525825.2 4486635.4 4014933.5 2947841.5 5565200.8 11449670.6 9713044.1 3497340.8 2963859.6 3260959.2 6306458.2 4505012.4 4268111.7 1195712.7 4257075.1 3362101.1 3193053.5 5949522.3 3103442.1 4479602.3 5698635.7 5331444.3 3472340.7 3792495.5 4394655.2 4237327.9 3829367 2925704.8 15152529.2 752879 0 3491192.3 4899102.1 6837310 2419630.6 3804915.1 4955617.7 9176171.3 5504175.6 5331946.4 3038524.2 6419449.5 2521799.2 4636946.5 3336745.1 8065211.5 3776684.3 9839212.9 7852178.4 1479971.9 3449929.7 1949140.6 1914017.6 8050197.4 0 4782107.5 2660927 1619563.9 2468579.6 5779212.4 3226812.3 1238937.9 5405090.6 6110112.8 5867771.2 5164063.7 6204499.4 2424879.1 3902711.8 2120859.7 8637575.7 2074597.6 1626982.8 6175152.7 8608779.3 4395949.5 6391040 11112531.4 0 1154477.6 7013202.1 8896529.4 6004127.7 4849455.4 3222914.8 2672183 2269278 2780261.9 2227233.9 5386026.2 3060907 6462529.5 6691713.1 2606384.5 6950637.6 4483321.1 2720092.3 3408493.1 2570273.7 5125332.2 3942064.1 5616822.7 15529436.5 6640719.5 6214717.1 6265750.7 6912279.3 3312495.4 6071792.4 3104080 4264834.4 3948088.8 7406832.1 3792953.8 4475140.4 2744380 3552724.6 2598770.6 4383313.4 2644085.6 5957661.8 8086837.6 2176388.2 2464832.8 6236549.4 1195494.6 0 0 0 3515896.8 0 6272110.3 2311506.9 2991486.7 2872967.7 2324754.1 5655995.2 5544004.8 4183903.5 2139594.7 3901241.8 4130238.4 15485578.1 4554963.3 7290543.8 3200531.7 6613268.2 4405845.1 1472674.8 10888016.8 3881130.1 3314267.7 0 0 6150797.9 4502456.9 5450713 3138437 4250265.8 2474632.2 5766941.1 7994379.7 0 4870320.4 5135138.9 4488403.3 3396896.4 2772617.8 3393585.7 3139882.5 4703908.2 3186800 2149527.5 6989678.2 5590653.4 6030436.2 0 1547149 1239554.7 696663.2 581429.2 5063853.9 5670060.6 4474274.4 9545893.9 4458671.8 8048149.4 8165726.1 9669439.4 4077247.2 4842618.2 4158701.6 2213673.1 3021707.7 4514684.6 2039947.2 2551672.9 2899973.3 4512209.5 8388033.9 5038896 834658.2 0 4652843.4 4958856.5 4529022.5 3317060.1 8087832 5324086.7 1160351.6 4879509.1 2132680.7 8321546.5 2974545.6 1618429.6 9197672.4 3639994.4 4945951.4 5617003.3 4197646.5 8529811.7 3903805.2 4194218.6 0 0 7014260.9 172.0402_45.7 C01252;C04188;C04582;C05835;C10911;C12466;C14801;C16805;C18690 4-(2-Aminophenyl)-24-dioxobutanoate;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;2-Formaminobenzoylacetate;Bromacil;3-Amino-47-dihydroxy-8-methylcoumarin;1-Nitro-56-dihydroxy-dihydronaphthalene;12-Dihydro-5-nitro-12-naphthalenediol;Coumachlor;Phorate M+H-2H2O;M+2ACN+2H;M+2ACN+2H;M+H-2H2O;M+2ACN+2H;M+H-2H2O;M+H-2H2O;M+2H;M+2ACN+2H Multiple InChIKey=CAOVWYZQMPNAFJ-UHFFFAOYSA-N;JTFITTQBRJDSTL-WATOWXBHSA-N;InChIKey=CNSJRYUMVMWNMC-RITPCOANSA-N;NA;NA;NA;NA;NA;NA 172.0402 45.7 4;4;4;4;4;4;4;4;4 172.0539_94.4 2224281.7 3342096.1 2274020.6 1340532.5 224724.7 580060.9 887117.7 1147826.3 1115902.8 645153.6 978988.5 1682227.5 996175.8 2191873.3 1051835.1 507134.7 1078590.5 415143.5 177898.7 660786.4 398890.4 1271129.1 1809575 887728.2 1258425.4 644886.2 268644.2 1267975.4 2012132.4 1592643.6 1242475.3 1994741.7 762497.3 1339143.1 1417237.3 1171367.1 568612.6 855775 974073 439326 1526502.7 673651.4 867925.8 791171.8 667116.6 852686.6 796160.4 436692.1 190944.3 316546.3 1359194.2 1097500.9 638322.5 652728.9 760263.5 1904911.2 868874.1 528272.7 2426513.7 1526921.7 1229028.5 1355304.4 1608066.5 1218443.2 978894.6 354658.4 534350.2 987711.1 865762.6 755734 1780657.8 1056644.9 545816.2 541036.6 1255204.4 1473524.5 892014.4 492653.4 575741.1 385977.7 1480875.7 2553495.5 0 1184817.1 845471.4 484509.8 2140388.6 358960.9 883995.8 415652.5 1158964 1068339.1 885133.9 502261.6 553449.2 1036529.1 1391919.4 1811769.4 324556.8 1490159.3 1199324.2 789517.5 913660.3 1256877.4 892152.6 855543.1 699279.8 702215.3 899605.4 1283130.4 892276.7 795997.6 1059651.1 726897.4 778660.3 859844.5 987739.1 1052224.5 711349.3 1101339.7 760248.9 1090232.7 839343.4 793653.7 1016090.4 992387.5 824140.1 1052520.6 732492 1103283 860247.1 1050090.4 1245366.8 957438.5 0 1017735.7 2144562.8 0 814217.9 1036087.1 1221376.9 1089216.5 759105.5 813964.8 1046536.7 910749.5 1222636.1 846443.6 5699104.6 1081810.8 772770.6 800194.7 1020676.9 260224.4 895493.2 548469.5 2093377 698731.6 732427.5 1246507.1 997795.4 887691.4 356274 1142095.1 641234.9 867200.8 0 1007153.9 703481.8 2910582 1244057.9 868886.1 1083052.4 193594.5 618335.6 842130.8 1027286.6 3582358 963655.8 975727.3 2273825.7 730257.8 1852340.3 682240.1 2966447.8 885992.7 1142373.1 534787.6 364242.5 1506952.5 1104668.8 1270704.3 1062665.2 812020.6 1129491.5 1802252.4 965620.9 0 569195.4 1135963.8 878275.3 517978.8 855945.1 840834.9 638775.9 519119.4 35332.8 3740382.5 1180593.9 749241.6 1442815 1292740.6 1126345.6 1145615.8 659313.8 1072626.8 1079044.7 1524476.4 883047.2 1596421.9 1723735.1 1491901.2 1335679.2 553236.4 448490.7 2278684.8 953852 1029586 11491.1 860366.1 2044841.8 837936.1 1407453.4 1448822.2 0 0 1813015.9 1686430.9 909852.1 965277.2 452257 1407921.8 1546983.4 1247203.1 412759.8 71563.5 497079.4 172.0539_94.4 C01294;C06647;C10431;C10433;C18593 1-Guanidino-1-deoxy-scyllo-inositol 4-phosphate;N-Amidino-scyllo-inosamine 4-phosphate;4-Chloroacetophenone;p-Chloroacetophenone;Caffeic acid 3-glucoside;1-Caffeoyl-beta-D-glucose;Fenhexamid M+ACN+2H;M+NH4;M+2H;M+2H;M+ACN+2H Multiple NA;NA;NA;InChIKey=WQSDYZZEIBAPIN-DUXPYHPUNA-N;NA 172.0539 94.4 4;4;4;4;4 172.067_76.2 27370078.8 15611267.5 14487135.4 19970302.2 15264777.7 17241049.4 19141072.2 13186843.7 18294917.8 16012774 26578067.6 22838082 19246057.6 23081387.1 34340104.8 22751498.1 22953286.6 24415152 23253881 62204256.3 64709599.5 44213299.7 23958350.9 23176058.3 60172542.6 13602848.8 14618777.7 42409299.7 67139004.7 50458549.8 44708028.7 35153654.9 44327624 55428576.8 88444241.3 53715590.9 47913235.5 86795184.4 48272618.2 56696977.8 59343046.3 83160564.5 80408073.9 100130895.5 80034383.1 120669851.6 113007703.2 92711475.7 18004573.4 20030173.5 24185849.9 5633366.8 6355335.2 5677811 31019293.8 35145470.3 26124334.7 27809064.6 44829932.6 21319985 59474654.5 30835550.5 49973136.2 40502915.6 54473697.8 47682796.2 81127742 22707378.9 83973737.4 66722305.4 25823984.1 10373395.3 50620057.9 113554242.8 5533864.9 8212072.6 66396470.7 92124362.3 53187249.2 78695545.8 20988058.6 69213312 82382798.4 39777299.7 66583580.7 99912762.6 55590325.8 61505858.7 40355661.3 10441641.5 56723367.1 24506145.9 6611472.1 112456643.4 65382344.5 75284798.4 18316125.4 4149393.4 4491761.1 5608168.5 5165536.4 4096920.2 4800968.5 44053179.4 56624828 31940333.5 55270822 58879147 67977881.7 59303774.5 96812157.2 40228890.4 99143680.4 42092976.6 73338127.2 110270395.1 43875890.8 38591577.1 84940978.4 75723646 26915216.6 43605845.6 75541743.9 4468222.8 76775718.1 45964417.1 63495757.8 63237805.7 63866049.7 28238088.2 37520028.4 30056878.8 61796033.4 53054806.5 51336151.6 30887708.8 35446786.3 90420003.9 58240495.4 94757925.6 23961721.8 145102123.2 16971781.3 26801592.8 29295282.4 90155223.8 10403292.8 11098863.5 11508048.1 6631574.8 9649453.9 2063362.3 19833851.6 20479999.7 46503634.7 22429942.4 28054602.6 24112975.2 23812516.7 89027621.7 67095684.2 33938771.1 35288891.6 51847179.9 37069460.5 66191036.4 53111085.8 56871805.5 15801903 41615343.4 64311576.2 38504403.9 82464806.6 8679483.9 3041432.3 29742815.1 53005924.8 78517970 50276808.7 105930303.5 21571487.9 24556846.1 43625943.2 54813307 18348878.5 51136891.9 70706805.5 20607118.7 134521321.4 98545423.1 65766430.5 49131715.4 46953835.8 40472976 82582871.2 110489816.3 13044259.5 8254203.7 6373511.2 1813296.7 729202.4 1193152.3 28495906.5 27022838.3 65523081.2 36049279.5 42935110.1 25396426 64557194.4 43353650.5 61745680.3 75705429.4 34291986.2 72780802.3 43774401.5 56338512.1 64511171.8 101571532.6 95109045.5 73784458.2 24131908 77151794.5 1868519.9 2453279.6 54325946.7 50969504.2 23767547.2 32597937.7 62687656.3 50479612.4 118422656.8 2385287.6 96820594 72969731 74659230.8 60726523.4 30140433.3 41846077.4 56797924.9 42888173 50613079.4 84500814.1 20224876.5 1269438.8 1608939 1890745.1 9978888.3 172.067_76.2 C09010;C15549 Khellin;Anthocyanin M+2ACN+2H;M+H-2H2O Multiple NA;InChIKey=NWKFECICNXDNOQ-UHFFFAOYSA-N 172.067 76.2 4;4 172.0716_30.4 0 0 21392647.4 21521996.9 7257838.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4807834.8 0 0 0 22246082.7 21630131.6 0 2374392.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19646249.1 20421863.9 0 0 17401877.8 16577620.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18856433.6 18442236.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18052726.8 18210101.5 0 0 19354570 18761145.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20050129.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19313359.8 19330184.2 0 0 15929692.8 18140425.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19011951.1 19372560.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22803407.1 22138810.5 0 7401101.3 23011895.7 21930948.3 0 0 6694514.4 0 0 0 7737799.4 8638663.1 0 0 6627771 0 0 0 0 0 0 0 0 0 23270844.9 21781584.1 0 6795507.4 0 0 0 0 0 6654033.1 0 0 0 0 0 6629300.8 8472062.4 6642013.5 0 6644624.8 0 22966943.4 22425975.3 0 0 172.0716_30.4 C07203 Metronidazole M+H Unique InChIKey=VAOCPAMSLUNLGC-UHFFFAOYSA-N 172.0716 30.4 3 172.0798_78.3 4208846.7 1675780.1 1847861 1693480.3 3558932.6 3907650.7 4003883.7 3295217.7 3515552.1 3643144.4 2346672 3920531.2 2843563.6 3089784.4 3287962.4 2941834 3503656.5 3343198.6 3043785 3695096 4080278.4 4624582.8 3800435.4 2775619 4357730.1 1571541.5 2017358.3 3128511.3 5855459.9 2138073.9 3704194.2 3463210.3 2609961.2 3109034.3 4036812.1 2758596.5 2313502.9 4170808.6 3719375.1 2644452.1 2246390 3643576.1 3290274.8 3350709.2 3836427.6 3846439.1 3746063.2 3969824.5 1259344.4 1481973.6 1523526.7 2075175.4 2404963.6 2775225.6 2941238.5 2890720.2 3050935 3401249 3513013.8 3665109.3 4441987.9 2936018.3 3555050.1 3225855.3 5704566.1 4621028.1 4412156.8 3387350.6 3678066 4462602.7 1853870.8 2927270 3504470.1 4635057 2433412.3 2200963.4 2917964.1 4152408.9 3821431 3711198.5 3313798.8 4668616.1 5114115.5 2303542.2 2871382.2 4096778 2757189.2 3075230.9 4239263.9 2794694.4 3685025.1 2157666.7 2694197.9 4358613.7 2563297.9 3705775.5 3430009.9 1411201.6 1483524.1 1504802.1 1599929 1448248.2 1439431.5 4043946.7 3926486.5 3104463.9 3684884.5 3049720.1 3507052.1 5141526.5 4024037.6 3310840.3 4691245.6 4336090.4 3504300.9 3290000.9 2713267.9 1880408.5 3137190.2 3139670.4 3438960.2 2835504.8 3052924.6 1384690.5 3177014 2651415.7 5980002.1 2896961.1 1989784.3 3322581 2800294.9 2467424.4 3977617.8 3377878.8 2882533.2 2394326.7 2814860.3 0 3447419.9 3187737.4 3578426.1 3626939.3 3701876.9 2829566.6 4484470.2 5108997.9 2869438.7 2752952.5 2930703.3 1767649.2 2554433.9 808316.4 3395404.6 1989041.4 3549677.3 1968866.2 3101245.7 2271286.5 2080403.5 3681883.3 3533923.5 4079939.7 2356629.6 2655661.1 2313449.2 5213315.4 3395139.2 3194616.1 3000378.9 3994432.6 2693461.5 3692311.9 3680363.2 2708133.9 1148002.7 2413330 2990867.6 4562659.1 3996636.7 5327610.1 3597333.2 3852431.1 2773834.2 3129304.4 3663403.9 2787754.3 3347913.1 3020698.3 4406296.5 3214364.2 3482932.2 3159636.2 4576039.1 3796280 3552417.5 4543171.5 2370848.1 1997442.5 1834311.8 1648440.8 1824454 1793509.2 4131876 2718486.2 4067913.9 4314709.3 4547269.9 4708247.8 4575034.1 2284857.9 3641825.6 4235306.6 4246289.5 4082978.1 3794174.3 4266035.3 4720774.6 3707784.1 3245281.1 3954615.3 3928709.7 4500227.8 2019521.9 2032643.3 3102536.1 3909292.3 2813404.3 3317336.1 2491240.7 3541474.3 3590643 3025478.2 3007263.2 1909493.7 3413232.2 2782683.4 3343092.8 3775443.6 2134894 3864274.8 3154894.1 3739253.8 2874387.7 1634832.3 1333510.3 1432840.6 2497751.9 172.0798_78.3 C19482 N-Nitrosoguvacoline M_[+2] Unique NA 172.0798 78.3 2 172.0969_207.9 1243960.8 1567495.9 945648.5 879171.2 779450.5 2510070.9 1756238.4 1236891 985466 1444190.2 1168083.6 1001015.8 872309.5 1381017.4 1274501.9 1194409.1 1366889.1 1734740.4 1071953 611945.5 1047366 1752567.6 1698161.4 893766.5 952355.4 1734064.9 770348.6 975559.5 2814385.4 2047957.1 1051010.7 1304736.1 1623056.9 1386051.1 1713610 1162283.2 979973.5 965607.4 815476.3 1156772.5 587287 1354104 740714.9 923659.7 1101554.2 1384877.6 639274 1355807.9 967908.3 1045680 987689.9 729060.7 894846.6 1121608.9 2028855.8 1874016.3 709427.8 1290172.4 1087990.8 1336598.5 1383930.8 1737096.1 2088807.8 1373793.1 1664906.2 739220.3 2252573.2 2039861.4 1742080.9 739331.5 2312675.4 1079609.7 1382792.7 1093033.9 1773925.2 846701.3 1265182.4 1055088.3 1236710.6 904323.6 1423461.4 643972.9 1702963.3 545348.7 978441.9 886080.4 1290690.6 822989.5 647476.7 1141465.5 1071292.3 925886.3 1188633.7 1107691.5 1376546.2 962344.8 1061311.6 1276885.4 1021605.7 1536112.5 1384153.8 889828.4 1082496.9 1748857.9 1199862.7 1874869.8 1079906.1 1625545.3 2230948.5 1475345.2 1438479.9 1251921 917074.2 885833.1 1254617.4 1098047.9 1355558.2 532558.1 1296099.4 1215052.8 542015.8 1580874.8 1412923.3 2326491.3 682940.9 878152.1 1913008.6 1015018.4 556682 1423611.4 893546.7 1440700.6 1378110.3 945673.5 812934.5 1090107.7 1801596.1 965725.1 1021605.1 809512.8 951350.5 749368.4 870521 754701 1569407.6 1624771 779588 1994098.7 723447 1037747.1 1521702.7 978353.8 1273401.2 1411053.1 1924491 2010178.4 1213118.8 1852199.4 869769.7 1183721.5 1618593.6 702709 1631245 1938006.9 878130.6 2626094.6 1018362.8 1026216.5 1270857.2 1013811.9 759415.5 1197393.1 1292498.9 1001649.6 628982.6 971833.7 1398047.9 438790.9 1206176.5 1522020.1 711909.7 1174596.8 1652014.6 1287302.2 576492.3 1042291.4 1326960.2 1216024.3 880215.2 543138.1 1698153 1857137.4 2031789.9 1539674.7 742276.8 1338083.2 1205514.3 1046988.1 1274609.5 1165230 961395.3 1103431.5 1515096.7 1534740.7 1131474.9 654097.8 502245.2 1088591.5 1055681 1356314.6 1343585 2141894.2 952670.3 920986.6 1478263.9 597507.4 1277096.3 1160040.4 1310236.7 782336.6 1769974.2 1139195.8 2094367.5 1191265.3 880831.8 1076530.3 2341580.4 738081.4 1204544.9 1353909.4 468028.6 865341.7 1567617.1 1395895.4 2110109.1 1100795.7 1319811.8 712442.9 1619895.6 1442792.4 2303014.8 914300.8 1045177.4 1392807.3 1699125.7 1440308.3 1266041.5 172.0969_207.9 C10284;C11837 Crotanecine;N-Butyryl-L-homoserine lactone M+H;M+H Multiple NA;NA 172.0969 207.9 3;3 172.0972_85.4 1431010.4 1581287.7 1806128.8 1117040.9 2265276.1 2661378.4 1913834.7 1478079 728098 4028568 4927927.6 1755666.7 1998460.8 5045925.5 1793450.9 1160252.3 1374722.7 2718493.4 8258355.9 1051061.9 1436914.5 5690676.4 995685 2082449.5 1816333.2 1555721.4 1858707.1 5274768.5 6708823.1 3631648 735722.7 1562567.2 1254699.9 3126705.5 5925722.1 3430369.3 908909.2 1580228.6 2579371.9 1730438.4 1080989.3 3050018.4 1792640.6 1132849.7 4485179 4159880.7 2161271.4 1888742.9 1554146.7 1908312.7 2747965.9 1370302.7 2072379.4 3406683.3 3901149.8 2472882 2172065.9 961133.7 5568161.3 1568516 3827081.2 9463491.8 3883375.1 1916331.2 2746612.6 2170347.7 3676294.2 1845788.4 4861892.6 2411466 6083390.8 822388.4 2751942.7 242644.5 1297538.2 3426202.3 1121658.2 2868533 1426014.1 1585275 2673414.6 3598351 4285584.5 1539889.8 2741312.8 2994033.5 1943627.3 1348034.8 1117863.7 1750986.5 2035767.5 1515197.5 1177816 361695.3 1319318.3 819850.8 719748 2678132.2 3080026.7 3018811.9 3271557.2 3003249.7 1489128.3 4235497.2 1446833.3 1471116.4 2018798.6 4650187.1 1837353 6458206.5 326963.9 4822385.2 2994242 929529.9 4039224.4 1700369.2 7069424.9 1869997.3 3427875.5 1435300.7 763603.7 1455985.8 2024787.1 2824831.4 362340.3 1575032 1690189.5 2034386.2 4911637.6 1641715.9 1992935.9 2585096.2 1464347.5 671002 194411.2 2073701.6 2504762.9 1971367.2 1940671.5 1977613.3 2990604.8 3082305.1 718516.4 795400.2 3209307.1 1777267.8 3973669 5053643.9 6229648.6 3732450.5 5177808.5 1095434.6 4257538.9 2515810 3233953.2 2240919.1 378619.2 1410413.9 1512536.8 1747597.1 2602073 1603878.1 1411288 1379630.1 2454355.3 8147370.2 2956681.2 1224569.6 1633005.9 827126.4 1218588.9 2019107.1 1350068.7 3634797.5 1015627.3 3932110.5 1803905.6 919856.9 5358160 3003715.9 1805618.8 6152349.5 1988494 1852724.7 1416218.2 1056509.7 5827202.8 1217871.8 6905990.2 3044675 1147157.9 2304939.4 4101991.1 1322451.8 1884636.3 2916686 2722356.8 2048856.2 2004654.5 3028849.3 2067676.2 1059941.7 2860141.5 2717001.9 2785865.4 2101450.5 1069421.7 1851177.5 1475340.9 1076940.3 3336699.6 3734731.8 10740568.2 1631503.4 3419326.9 623021.6 1251043.2 3308579 5353398.5 2237512.1 1259253.6 1389547.7 2857256.1 2389811.5 2433697.2 2006895.1 5467594.9 2392075.7 1831403.7 2892302.2 3065541.8 3379072.1 3353051.5 2284344.1 3227268.4 901183.7 5021439.9 1231244.5 2003531.2 1755379.8 1993648.5 944482.2 1028139.8 1572418 1501958.8 2707971.6 2114347.7 172.0972_85.4 C01152 N(pi)-Methyl-L-histidine;N-pros-Methyl-L-histidine;3-Methylhistidine;1-Methylhistidine M_[+3] Unique InChIKey=BRMWTNUJHUMWMS-LURJTMIESA-N 172.0972 85.4 1 172.1026_76.8 963346.2 1281600.7 713621.6 784850.5 548137.3 842867.1 860069.1 1169451.5 148677.2 391354.4 174951.2 687305.4 1445933.9 739492.8 594116.5 498064.9 1213134.2 1034019.9 813890.1 439517.8 573358.3 266548.3 264620.7 227812.2 876791.7 852433 1319546.2 466396.2 1067399.1 1122641.5 495731.8 2688726.2 734472.3 576159.2 908987.2 1236582 595358.5 865045.4 296772.7 901042.7 372292.7 251541.8 190711.1 809997.4 430870.4 112479.2 719623.4 346811.4 296933.3 1061988.2 76848 0 1478075.4 576030.5 148830.9 741277.4 265556.8 950656.4 1507134.3 839504 1010706.5 474110.9 190016.6 310358.5 1522850.6 733047.1 23989.3 664271.3 1391106.9 493342.3 947774.1 1089656.6 765712 1333102 887073.9 729365.5 611310.4 1732966.6 410647.9 254241.4 1323254.3 0 0 988520.9 953026.1 729418.6 236955.8 446679.9 127330.6 968159.8 502710.4 528092.5 166728.1 143284.5 412154.1 421283.1 542353.9 0 50822 538735.7 218865.4 0 877503.9 1957318.2 595656 84353.4 1203694.8 709719.9 1198840.4 69086.8 1216260.2 1101406.3 1974997.9 373785.6 743707.3 471430.5 380525 1286842.6 1266049.7 587392 742127 875116.8 946743.4 269888.3 641195.7 676125.1 248429.1 396348 829437.8 341229.2 835223.8 1176182 530681.3 1629882.9 0 572576.2 406767.7 667347.2 1109261.6 694306.8 946920.6 90722.8 394499.6 530263.4 1198967.5 0 0 796734.9 0 342652.5 729402.2 958465.9 176973.9 184164.7 215485.7 341633.3 212525.1 1090632.3 979601.9 158904.1 690395.6 196311.8 433230.7 432201.4 528631.2 1326045.3 893681.7 227782.6 641031.1 827400.5 549691.7 321836.7 699479 0 1169172.8 1098990.9 1823333 129656.3 316259.4 881589.1 536963 1026875.3 876404.6 241422 1053844.3 1042208.7 684996.6 470369 1255504.5 916518.6 524424.6 702309.5 962092.4 341015.6 1317799.6 1301436 66874.1 419445.9 2141391.8 1158838 455263.2 225033.1 669838.1 1119863.2 202138.5 795306.3 1179955.8 828965.8 945939.6 1473141.1 1032144.7 948258.9 277711.8 138130.4 646083.4 222865.3 294719.5 1225588.5 866101.7 1339515.5 618175.8 606704.4 0 566093.2 1054310.9 215318.7 2269297.9 652110.3 578271.3 112781.3 1332764.2 577479 1067063.9 640577.2 325414.7 87322.1 148682 479682.8 1066884.7 99644.8 185671.8 531905.7 918501.9 636179.2 696513.7 811188.2 648892.7 172.1026_76.8 C02487;C11113 (Ac)2-L-Lys-D-Ala;(Ac)2-L-lysyl-D-alanine;Methaphenilene M+ACN+2H;M+2ACN+2H Multiple NA;NA 172.1026 76.8 4;4 172.1332_227.5 14734517 27586054.6 29544030.8 13610976.6 28407174.5 28712375 33855078 15230209.9 25167810.2 45835013.4 14713804 22097974.9 12199120.9 17055049.5 2264040.9 18421928.8 27219952.6 26675057.2 7137042.1 10254357.3 6373592.3 16618897.5 35821105.8 17181646.6 25278632.3 5250469.2 10759073.9 9842854.8 2204508.4 35840985.1 5465489.4 28556383.1 2519291.2 13459569.6 17213231.6 12484146.1 7830020.3 19270113.6 428308.1 5747033.7 5315933.4 26799308.5 12494876.3 15416165.4 12199005.4 4402838.2 964456.8 10977777.3 7100514.8 11448404.2 9911528.8 11184737.9 13379541.1 10546792.2 17421989.8 0 12337804.5 12494660.2 65495822.8 5968768 22584267.1 0 18982432.1 0 1402901.7 5619760.9 26624836.9 14440876.4 14116487.3 22735151 4712286.9 22174504.3 5543209.9 19213877.9 17818085.1 14981817.4 16460760.7 15346843.5 10838529.4 0 2524764 8963657 13174363.6 6909669.3 28000642.8 5916417.3 9921929 6360711.5 11398925.8 21744931.4 23188065.3 10883618.6 10515877.2 12968324.7 16447092.1 5730141.3 6418239.6 8971463 7422602.3 17779105.4 13613466.4 23646956 19096517.1 7824319.4 4093618.9 6661760.7 10304576.8 6066344.1 27174113.8 19742105.9 28489161.6 6834826.3 15827322.4 4193331 5089835.1 3616481.4 14936567.4 28844837.2 3183014.4 257557.6 6050704.4 18922155.5 25134840.7 13548024.6 5410212.8 11063821.7 7967977.1 16823134.2 25494632.8 7927901.8 14685750.1 3142097.4 10829610.7 4709424.1 8780756.9 14638767.9 14880398.4 7840311.9 16781742.9 10037338.3 13445583.1 13640794.2 0 10075055.1 2482820.8 22331963.9 17323654.7 12787740 11643428.2 8753720.1 20692028.6 12958205 29322539.4 12560076.4 9964826.5 34335104.2 19373353 14876891.1 12258311.8 12504427.3 14702931.9 16753430.3 11607134.7 21337037 23436991.8 7133498.8 18954628 4375120.4 8347681.6 24131616 8213311.8 15394129.1 8054680 12496860.1 6424037.7 9486567.5 6080003.4 17083299.5 5852953.5 6447671 8910465.6 14414644.8 7609473.1 13570244.3 12999652.2 8083911.7 6037117.9 8504524.9 6104046 11721757.7 13392680.2 3951239.7 5886649.2 8850162.6 16280694 4765928.3 6386688.4 7796413.6 13524164.7 12276455.9 18206192.8 12228586.5 12855405.2 14435802.7 14339762.7 11451548.1 21069295.6 8693136.6 14503209.4 16070945.9 15842302 10372210.7 19424381.5 6591242.4 12638668.6 18306429.4 9863515 12203941.3 8355821.7 8027725.8 9805559.2 12497804 17132320.1 11579379.1 10135472.2 11389927.1 15335623.3 11917166.1 11109550.4 9046165.8 13635309.2 12064740 7072171.2 10164806.8 15334679.1 11859732.3 4703167.7 7913280.4 11170416.8 15556053.4 9917670.3 13636415.9 9154956 11436813.7 12784658 15019736 9688405.9 172.1332_227.5 C06852;C11845;C12290;C12296;C13800;C13958;C17714 Bisoprolol;N-(3-Hydroxy-7-cis-tetradecenoyl)homoserine lactone;Ethyl isovalerate;Isoamyl acetate;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;Heptanoic acid M+H+NH4;M+H+NH4;M+ACN+H;M+ACN+H;M+H+NH4;M+H+NH4;M+ACN+H Multiple InChIKey=VHYCDWMUTMEGQY-UHFFFAOYSA-N;NA;InChIKey=PPXUHEORWJQRHJ-UHFFFAOYSA-N;InChIKey=MLFHJEHSLIIPHL-UHFFFAOYSA-N;InChIKey=LELVHAQTWXTCLY-XYWKCAQWSA-N;NA;InChIKey=MNWFXJYAOYHMED-UHFFFAOYSA-N 172.1332 227.5 4;4;4;4;4;4;4 172.1526_19.5 1655028.4 1076598.2 1128365.3 1125597.8 1706814.7 2071758.8 2215783.8 1789590.2 1094205 1079009.1 3377007.4 545171 1209815.9 1411290.4 1529670.8 3879728.7 1813149.4 8688108.3 10840230.3 678074.4 1040587.5 4285248.9 684335.8 3269874.6 2797908.3 1427119.8 1555009 6251375.8 697343.6 1084365.7 2416656.5 12685246.6 1070261.4 1409890.1 733014.2 1200537.7 3182550.2 593116.3 1217997.1 2573095 4391144.4 2577024.2 2372334.3 2443070.8 631472.5 969278.3 6572070.5 1003206.2 1092285.8 1242271.8 1830721.8 1825775.5 1751284.7 1777538.7 912297.1 3287049.8 1354341.5 1159413.2 8745668.8 938511.7 4168865.5 5570318.8 1187503 1527412.2 2110406.5 924029.7 1648281.7 1766869.3 1759168.9 3300750.1 1545798.7 14569591.6 1671117.3 1289417.5 1456631.6 1987878.9 6082408.7 1607502.8 2375922.3 2292520.4 3960781.2 2603093.7 967116.3 1165175 1142553.1 1374848 1293820.1 1537103.3 1497939.3 2778739.9 1238668.4 1072254.5 10280384.5 1237200.9 1134876.3 1327727.3 2207111.7 1199046.2 954006.1 1623953.7 519899.7 1631901.4 519238.8 5615874.4 291896.5 2208641.7 1539795.8 499307.5 2097674.3 474673.3 1323941.6 3792047.9 902129.7 4507669.2 1299839.9 1257938.8 991197.4 3085343.1 973651.5 2330610.1 1356243.6 2445890.3 863777.7 785462 865850.4 8234450.5 1049130.4 1678044.6 282968.2 1475134.1 4040555.3 1049254.4 5007478.3 5230755.7 309500.3 2429331.3 1987362.8 1810048.3 10888470.2 5206511.7 342033.9 4349495.1 924308 1131526.3 750521.3 7417205.5 2083997.5 1722653.6 1997340.3 1536701.3 833162 1644812.3 5709701 2562231.2 982120.7 7312948 1497339 4816158.9 298839.6 873801.5 963789.8 1340235.3 1960294.1 760834.5 1423091 771899.1 5415999.4 915455.9 822463.2 3358822.8 245780.6 2182992.4 1889634.8 920133 498012 3794630.6 630426.7 2742211.5 3735277.3 1696339.8 2394045.6 963870.4 2226994.2 1530173.9 1005532.6 1121255.7 1856873.3 4125670.8 953677.3 1474743 2969050.5 6297730.7 14335481.5 1595677.5 3873000.7 1500211.5 1357589.7 1844640.7 2068663.2 1434769.5 1066200.7 1296740.3 1146547.1 7431043.6 882837.1 1252972 6040424.7 1307536.1 609292.9 4022464.9 5008880.6 1456946.4 1621677.2 4225768.3 1264053.9 1832224.9 2231835.2 9121289.1 2091638.4 910241.2 1403539.1 2788175.2 1595553.4 1822342.8 5701842.3 381550.8 1300541.6 3856105.9 405095.8 5417439.1 1143056.8 13226014.8 1137513.4 4068389.1 2088327 3907931.5 1280142.4 828116 435466.2 831262.2 694113.4 1573020 1431665.1 1061320.6 1044103.8 491467.5 1631408.6 172.1526_19.5 - - - - - 172.1526 19.5 4 172.1526_196.6 2945992 860286.5 3859211.5 2690119.2 2649112.7 3153190.3 5918553.5 3202415.5 1758369.6 2081925.7 2617206.5 5994290.7 2388111.9 2681622.4 4304813.6 2360661.2 2824427 4514719.6 2686037.3 1184792.1 2164454.3 2571140.1 1479246 1050765 2958164.9 2100490.2 3218773.2 3639357.3 2138335.4 2229346.7 2575739.6 3349699.2 3087429.6 3167546.3 2493175.2 4948988 3037398.6 1866899.4 2636814.5 2113258.7 2444497.3 3095374 3949018.2 1683401.8 2517870.4 1803369.2 1787483.8 4604194.3 4571526.2 2960091.3 2565292.4 3803414.1 4166222.9 4285443.1 1849272 2615385.1 3593200.5 2933087 2956425.9 2962874.3 3340579.5 2132157.7 2681634.6 2877815.3 2137826.5 2615166.4 2839356 3601945.4 1711998.3 3140598.7 1301113.7 2022348.2 5072035 1869563.5 5934951.9 4232676.7 2679910.1 2673827.8 2068367.3 2676406.6 1253777.5 2349565.5 2864898.8 3091690.2 2061803.4 1507519.6 3326263.7 3352837.7 2735377.5 2780068.8 1509058 2412371.9 3115256.9 1025603.9 2752089.6 1938333 1526089.2 6452846.9 3012571.5 3917187.1 2240351 4023910.1 4186760.9 2045120.5 3159997.7 3607660.2 2444829 4972438.2 3118449.8 2172929.7 2712372.6 1938352.9 2307513.4 1833743.6 1894556.2 2442456.7 2155499.7 3075815.6 1903245.6 2935604.3 1594556.5 3033730.2 2704142.9 2858219.7 4284715.2 2686961.8 1567092.8 5575483.4 2862609.4 307015.9 2411941.8 2250170 2523535.6 2886484.8 3043641 1673788 929047.3 2684400.5 3257145.2 3353728.4 1895386.3 3397857.5 2198105.7 1402725.2 2381086.7 3381126 3651991.5 4137131.6 3365784.4 3093468.4 2794953.8 2876220.8 3035550.7 2582566.1 1409260 4302440.9 4716034.8 2331073.4 3498221 1783162 3586386.7 2940499.1 3395108.9 3737277.7 1803048.7 1689327.6 2815832.2 2145864.9 2300332.2 2381313.9 1739997.5 3250503.2 1555937.3 2780632.4 3485739.3 2223945.5 3681249.6 1012615.7 3597283.7 1753860.2 3775537.9 2922074.2 2431475.3 1547135.5 773268.4 4906948.8 2647740.7 2659413.1 1438555.6 2560127 2156253.6 2076673.7 2163445.7 2526533.4 5578630 1680533.1 3638563.6 1670564.8 5215691 4388068 2231206.2 1579394.4 2338412.4 2858528.6 1456975.2 4325068.1 3352522.4 2047458.1 2326604.3 2915159.7 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1745571.7 2465800.8 2361784.4 1760795.2 2634962.7 2666359.9 2371222.7 3225607.1 2446484.7 1398721.1 1633964.5 3210469.6 2836430.4 3056168.4 2992297.2 4939045.2 4292471.2 2901566.7 3680775.3 2846452.2 3334374.9 2078783.7 2238880.7 4401805.3 2713013.9 2447367.3 2959713.1 1060548.1 2438569 1916949.7 1308794.4 4016956.4 427596.3 2153094.7 2524320.6 1308393.8 2517296.4 2085414.8 6346131.9 3322749 2409122.4 2394325.3 2994511.2 3459857.1 4739362.8 1159221.9 1565775.9 3138412.2 700987.2 2492587.9 2419046.7 2311809.4 1406391.8 3695314.9 1840103.3 2047325.4 1148610.9 2754117.3 1563698.9 1764241.7 2741661.3 3236702.6 3252286.9 3898339.7 5368949.2 2327875.9 2168704.5 1133909.8 1092454.6 3118679 2654141.8 3504358 1585336.3 1743080.9 2273300.3 3569088.9 3291927.8 2221842.9 2294639.6 1276985.2 1569059.4 3139311.1 3653937.4 2154800.1 3063219 2975968.7 2333331.1 970647.5 3944679.1 3186965.7 4743190.2 2417919.3 459248.7 2319596.6 1158392.8 2550357.9 2903388.4 2492634.8 2064562.9 1525988.4 1475031.5 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3347246.4 3896420.1 3866571 4029544.2 3859021.9 172.9565_234.2 - - - - - 172.9565 234.2 4 172.9629_112.5 4332832.7 555127.6 0 0 942356.8 800838.3 878939.3 0 777102.5 907411.2 823608.5 630782.8 767088.3 831335.7 830349.3 847936.7 1034125.2 947398.3 602835.3 768458.7 1055959.5 765149.5 845762.3 0 891762.2 0 0 0 671083.7 1480887.4 649706.6 684056.5 574029.7 0 0 570059.4 668837.3 711463.9 0 651463.4 785705.7 1955053.2 780546.4 688174.8 7800917.7 2097452 0 0 0 0 0 0 0 0 0 593535.3 0 0 341628.7 0 2130167.6 333639.6 390294.1 316083.7 0 280584.6 461472.5 335156.9 0 0 0 814359.3 0 0 0 0 0 0 0 0 0 0 233337.8 0 1664919.2 229834 0 2517302.9 268543.6 256810.6 2404590.9 0 2311868.6 2614530.5 0 0 0 0 0 0 0 0 0 1092637.3 0 0 0 3162762.3 0 0 142193.4 605699.2 45237.6 0 0 0 1150654.4 0 629432.4 0 139496.6 1176897 1676150.4 0 0 50026.7 0 0 0 521969.4 997859.3 1641216.4 93645.2 8629218.3 0 0 446239.2 0 1598503.9 0 0 64468.1 187404.1 111565 98468.3 502495.7 0 0 0 0 0 0 0 0 1727248.4 1273395.2 443912.6 0 0 422751.5 438167.8 0 0 510889.4 507068.1 0 1033110.6 5006978.7 1448675.3 362431 244315.2 1630168 1023212.2 0 0 0 591700.3 524588.9 10563673.1 912609.7 0 0 1317163.9 0 0 1187461.1 0 0 0 501503.1 0 235867.2 1506566.3 0 0 2880433.4 0 0 0 0 0 0 0 876867.4 0 0 0 0 6834165.2 0 0 617332.2 0 0 0 1446074.1 0 0 123085.5 0 0 0 0 0 0 0 0 0 1301532.2 0 0 238367.8 0 0 0 113667.1 5853279.7 0 1504329.6 0 0 122723.9 107966.8 0 0 0 0 172.9629_112.5 C19360;C19395 Chloroacetonitrile;Dichloroacetonitrile 2M+Na;M+ACN+Na Multiple NA;NA 172.9629 112.5 4;4 172.9772_19.6 307970 252288.3 194346.9 153146.4 243716.9 308578 345187.6 367559.1 334208.2 332368.6 348831 355526.5 297392 301796.7 328448.5 310397.9 315451.8 244498.7 318193.9 311862.7 273302.9 275402.5 258935.1 244484.4 251028.4 163678.6 85575.4 111878.5 156596 188202.9 204905.3 183089.2 196513.5 212362.6 225895.9 189306 202648.6 221545.1 225206.6 241691.8 254841.5 223694.1 207595.9 188911.6 184519.6 189428 194536.7 185176.6 134327.3 88934.3 109469.4 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6198646.7 6810270.2 6219609.8 5931435.5 7742042.9 9175966.1 9880203.3 7229505.7 7322172.2 14956528.9 14458549.8 9079837.9 16478795.5 21995154.9 7873581.7 8649753.7 5964861.3 21969617.4 2369481.6 3114970.8 1515273.6 10981952.3 7943239.8 7634015.3 9637958.8 8058645.1 9545819.4 8728447.8 8668486.3 9652188.3 7937359.6 9537297.9 4824489.4 16694687.2 4501819.3 37328466.2 4990823.9 7029191.7 1936984.6 6931937.1 28751619.3 16880007.4 3430168.3 5736399.8 14761933.6 2169883.6 7822893.7 2739832.5 7946640.9 3853346.3 7537865.6 6878007.8 6910341.1 5580097.1 6142479.2 6203094.6 27240679 10659086.2 6998992.2 7820044.9 22224807.7 4343248.1 11905457.4 24348056 11556069 24429651.4 12953876.4 4287741.1 9416920.7 23547699.9 4364637.2 21550273.9 6173998.7 20615348.1 5211258.7 6671771.4 6473424.3 4533390.3 3398456.2 10481785.1 6223608.5 2595148.2 9053583.2 4239900.2 16600845.9 6605783.1 12280230.7 3453045.4 17630672.7 6881144.5 1527124.9 5776801 3746063.5 5698298.5 9620834.3 20426992.4 4760201.6 7534083.6 1400900.4 10390546.5 10223367.6 9381876.7 7045175.6 9781322 4173126.1 12283428.7 9619521.8 7280088.7 4514063.4 4078337.7 5383965.7 5310984.1 3654298.9 21457112.2 9380770.3 4259110.7 3559490.1 11333513.4 14994587 5711264.2 3943281.6 5217238 5417385.2 3561145.6 9431090 20559797.3 9785841.4 5266375.7 3492256.5 4332710.7 4143663.2 23143833.9 18702264.8 4444679.7 12778984 7600256.9 3947996.3 7634317.9 7012534.2 31459542.4 11280224.3 23137928.2 4802541.3 9415560 6281170.6 13163607.1 7428166.4 32634250.5 15416164.5 9343407.6 6334963.6 7063968 7337519.4 7687478.3 7444355.7 8467912.6 3887012.6 7987604 9277167.1 13546274.7 2184849.3 4753571.4 21477290.1 17180763.9 16228618.5 16510096.2 4971090.4 2475703.8 16534596.1 4992210.3 26122073.7 2766674.4 7594216 8478556.3 16449317.4 8635177.8 8798574.7 4204155.5 14139886.1 9754176 2460251.9 4385878.6 20273278.2 26899685.8 20339605.8 2821650.2 4407150.6 2361301.4 12406712.4 11994298.2 12194141.4 19212546.1 2622208.7 1767723.8 1599384.8 2952533.5 7319172.9 6339849.6 6030894.1 6853975.4 173.0299_66.7 C00906;C05715;C05717 56-Dihydrothymine;Dihydrothymine;56-Dihydro-5-methyluracil;gamma-Amino-gamma-cyanobutanoate;4-Amino-4-cyanobutanoic acid;alpha-Amino-gamma-cyanobutanoate;2-Amino-4-cyanobutanoic acid M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=NBAKTGXDIBVZOO-UHFFFAOYSA-N;NA;NA 173.0299 66.7 2;2;2 173.0303_296.1 3304323.5 2556352.8 2343078.4 1779448.4 2279555.1 2227643.7 2177157.2 2515734.7 2245468.8 2271015.7 2064490.9 2457210.7 1864662.4 2175443.3 1765127.2 2050503.7 2117109 1911694.8 1788380.9 1536766 1788054.6 1425258.7 1523308.6 1536376.1 1354348.3 1053754.3 753720.1 910197.1 1261723.4 884713.6 952364.9 988684.4 1006244.3 969850.3 820613.1 1337888.6 766189.7 1020613 675448.1 1122274.7 1055897.3 864418.3 786725.3 927549.6 742993.8 631556.3 817215.3 725554.7 1089550.1 941579.1 1369739.4 134403.4 126481.4 0 1255737.2 1390086.8 1221449.2 1526547.6 1557344.2 1466419.7 1411707.3 1918596.6 1986094 1430452 1679648.5 2467553 1716420.1 2555103.3 1950146.1 1972430.8 2206532.3 1435329 2031259.1 1559316.1 47658.4 0 1402560.8 1031177.5 1894176.1 1302235.4 1480953.7 1478030 936015.8 1187432.1 1060245.4 1271055.2 1816056 1517415.9 1311006.8 1689814.8 1759581 1556294.4 1700464.4 1160986 1564411 1447796.8 1466969.9 927195.8 15240.7 0 0 62280.3 0 304803.2 1017803.2 878209.5 697510.3 1220715.6 1454765.6 1421074.8 1799859.2 1870725.7 1549492.7 923494.6 1807501.3 1724050.7 1515887.6 1326254 1524467.4 2062696.7 1236481.6 1828763 1462355.6 1458649.3 1360552.9 1218166.3 1812266.9 1175235.7 1527864 1361087.7 1497247.9 1690465.4 1574939.4 1465962.7 2161054.6 1927827.4 1843912 1466204.3 1172202.6 1402597.8 1181394.3 1869818.3 1699280.7 1636800.5 1743505.6 1807516.9 616144.2 0 0 0 0 147073.9 1276811.6 1189991 865748.9 446810.4 1410146.8 1511187.8 1506864.3 755998.9 1585687.3 1440920.1 1372294.3 1536827.5 1679191.6 1705917.5 2043501.9 1154047.9 1836504 1563345.8 1874011.5 1969659.9 1230330.7 693179.2 698126.4 1160043.4 1488598 1217989.5 1495306.9 2106418.9 1454881.6 1660176.7 1615958.8 1434804.2 1530277.8 995864.4 1903176.7 1263410.9 914309.9 1782054.8 1647148.2 1544577.8 2309398.6 1876336.9 2125425.7 1837552.4 466190.6 1490992 229655.7 305388 115995.2 28758.8 892863 583171.7 1981737.8 1156829.8 1334964.7 1504954.9 1701565.3 1626345.2 1424438.9 1081113 2504134.6 1839926.8 1356396.3 1592477 1261846.6 2103464.8 1097351.2 1873391.9 1551994.3 1424077.9 481409.8 144240.2 312546.1 1931942.3 772587.7 1772486.6 865058.4 2056815.3 1412159.6 1846397.6 1622789.8 1530065 888289.5 1470533.7 2042569.7 847591.1 1810657.3 1115016.4 1808444.8 1714953.8 1136804.2 1285389.2 1160834 1117010.6 823623.3 173.0303_296.1 C12862 Nedaplatin M+ACN+2H Unique NA 173.0303 296.1 4 173.0537_116.9 0 3377346.4 3100894.8 1791120.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3439639.9 3078490.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3314305.9 2641995.3 4380535.7 4110849.1 4958281.2 4268749.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3647355.1 3532517.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2869438.2 3165812.5 2973215.9 3235588.7 3038423.5 2494440.7 0 0 0 0 0 0 0 0 2926705.4 0 0 0 0 0 0 0 0 0 0 0 3141106.8 0 3241667.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4951144.5 4572660.2 4068011.4 2525556.5 2163334.8 0 0 0 0 0 0 0 5445350.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3058973.8 5607997.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3131160.3 2606402.2 3081256 3945553.6 3027895.7 2284795.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3433933.7 2990287.2 0 4812389.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2505526.8 2387023.5 3183331.2 0 173.0537_116.9 C00037;C01837;C04444;C06808;C08487;C09822;C10032;C10040;C10101;C10111;C10117;C10180;C10189;C10921;C10976;C11950;C13714;C13717;C14476;C17040;C18594;C19445;C19807 Glycine;Aminoacetic acid;Gly;Nitroethane;374-Tri-O-methylquercetin;35-Dihydroxy-347-trimethoxyflavone;Acetohydroxamic acid;Ethyl tiglate;Ethyl 2-methylbut-2-enoate;(E)-2-Methyl-2-butenoic acid ethyl ester;Cyclohexane-1-carboxylate;Cyclohexanecarboxylic acid;Hexahydrobenzoic acid;Cirsilineol;Eupatilin;(-)-Usnic acid;(S)-Usnic acid;(S)-Usnate;Nevadensin;Pachypodol;Quercetin 373-trimethyl ether;Santin;Tambulin;Herbacetin 784-trimethyl ether;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;Xanthomicrol;45-Dihydroxy-678-trimethoxyflavone;Obtusin;Bentazone-sodium;Methyl carbamate;345-O-Trimethyltricetin;57-Dihydroxy-345-trimethoxyflavone 2M+Na;2M+Na;M+2H;2M+Na;M+2Na-H;M+2Na-H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2H;M+2H;M+2ACN+2H;2M+Na;M+2H Multiple InChIKey=DHMQDGOQFOQNFH-UHFFFAOYSA-N;NA;NA;InChIKey=RRUDCFGSUDOHDG-UHFFFAOYSA-N;InChIKey=OAPHLAAOJMTMLY-GQCTYLIASA-N;InChIKey=NZNMSOFKMUBTKW-UHFFFAOYSA-N;NA;InChIKey=DRRWBCNQOKKKOL-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=SAMBWAJRKKEEOR-UHFFFAOYSA-N;NA;NA;NA;InChIKey=CPCPHNWWTJLXKQ-UHFFFAOYSA-N 173.0537 116.9 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 173.0575_60.8 3605781.8 3550031.8 2811187.7 3143076.3 112636.3 233952.4 1058868 846507.4 1782184.7 4211887.8 208490.7 194834.6 809818.2 0 266157.2 529645.3 3497838.7 885836.2 224467.3 203380.2 250387.9 936556.5 154871.9 1101413.4 3420597.2 3086962 2798445.8 3581738.4 697771.1 303917.2 3775222 533989.9 241477.6 222199 0 1761349.7 286174.1 1208326.5 109815.8 0 3053208.2 1971761.9 434112.7 0 952477.2 471879.5 1142807.4 202500.2 1966630.1 1950583.8 4100595.6 763943.6 0 0 290066.3 1676852.6 6123310.7 0 461725.9 178891.4 174551.6 0 0 168009.7 0 0 1182524.3 0 174245 3297747 2313025 213781.8 2837207.9 2664874.7 1101335.4 974032.4 1194303.6 177986.2 2784469.9 1531997.3 293726.5 0 941527.9 736204.2 2573819 731053 2965159 3500713.7 5103205.1 1183346.3 2353403.2 410735.7 234534.6 193116.7 0 299611.1 262324.6 1968242.3 1744161.4 2159809.3 2139638.8 870555.8 2224480.9 0 379489.6 6014554.8 2539742 241966.2 3081203.1 1929452 124672.9 1935920.7 0 4199822.9 2483783.4 486903.9 116021.6 2190571.9 1224906.1 3773556.8 25541.7 106073.2 2109682.8 877359.5 927571.5 958194.6 0 233400.4 1234677.5 2145301.3 1879356.5 0 2795613.6 2159105 1666819 535190 802736.5 188602.5 2975718.1 1377685.5 969.3 59688.6 0 0 4599113.9 0 401847.2 839333.4 0 315045.8 6538888.8 1889670.4 0 0 0 2597442.3 1186282 0 2679095.4 0 0 70622.6 0 601032.5 855965.7 0 64373.9 67938.5 0 1351923.5 88447.3 60989.2 0 1486299 1464117.8 1823408.5 0 1609964.1 0 0 189475.1 916141.4 2889441.4 1207383.9 0 3174988.8 1635339 5021751.7 0 1370026.6 0 2061429.3 693147.7 71168.1 2200025 0 1628948 1061349.3 1366390.1 2713055.9 440657.3 1634481.1 0 0 0 0 0 1408023.9 0 0 0 0 0 1755135.4 0 512317.3 0 0 0 0 1433233.8 0 1199877.9 2449003.5 65724 0 0 0 1757999.9 604950.9 0 2806631.4 164153.8 1328903.8 1510710.9 0 0 0 0 2428772.2 2483264.9 2162848.7 1757611.5 2854824.8 2737932.1 6173176.3 2356454.2 173.0575_60.8 C00644;C01096;C02810;C06311;C09951;C16264;C18527 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;Fluazifop M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+H+NH4 Multiple InChIKey=GACTWZZMVMUKNG-KVTDHHQDSA-N;NA;NA;NA;InChIKey=XNWPXDGRBWJIES-UHFFFAOYSA-N;NA;NA 173.0575 60.8 4;4;4;4;4;4;4 173.0673_226.2 2801016.3 4427495.2 3035748.5 4449652.1 2086230.1 2278941.6 2684403.9 1576505.7 3021983.1 1977598.7 2584819.4 1735426.2 2324314 2013398.5 2682681.1 2377098.6 1969333.8 2354524.5 2651024.3 2390982.3 2141336.3 2092533.4 1984935.2 1868495.6 2483529.2 13647378.5 11486666.1 1965242.7 2629824.6 2302819.7 1985772.2 2348839.7 2515966.4 1874748.6 2385916.6 2590369.3 3154963.7 2310329 1984464 1935241.8 2047408 2553328.2 2432860.2 2544990.2 1445793.7 2103728.6 2801056.7 2217072.8 7698887.8 8201164.1 16349381.3 18148849.5 14416741.8 11464771.8 1698968.5 1793047.1 2340867.2 2889199.4 1638973 1853265.3 3319927.7 2021874 3050247.5 1871096.5 3875127.1 3837037.4 2288532.8 1889529.9 2618614.9 3300566.6 2065944.1 1910017.2 1520535 1709108.8 0 4829273.8 2316391.1 2021995.9 1563149.2 3035756 2462259.4 4575691.7 1994143.6 2961623.1 2578759.3 2104614.4 2333765.8 2646839.5 2166222.7 2339275.8 1844822.5 3045359.4 2363008.9 1982749.1 1791965.4 1977646.6 1803685.5 3591844.2 2762138.6 2065237.2 447166.4 948579.6 481482.9 457638.5 440117.3 132401.5 994699.3 1092599.1 2396604.4 3504353.7 5151953.2 4730523 4035317.3 5475931.5 6555701.6 5104901.4 3864789.3 4205260.9 4751790.5 4404576.2 4355286.9 634742.8 5107088.5 10923728.1 3419121.8 3160714.2 5523700.6 3951413.5 2524568 3208553 1701041.6 3229870.9 4427326.3 5038819.8 949667.9 4385600.9 3351042 4681175.7 1845709.8 2990669.2 1250796.1 2511920.7 2234666.1 2300916.8 2320950.5 5764282.7 15008025 14597648.7 9379549.6 10059081.4 5745690.9 432551.3 406896.3 0 1836291.2 481270.5 0 4795246.6 1241800.9 0 941200.1 5494083.3 1142693.4 741857.2 2832486 5849956.5 2523805.3 4276322.8 5253463.2 4959442.3 420864.8 4794716.9 4145933.4 10024324.4 2825584.7 2557208 1660056.3 2451682.4 6153234.6 185845.2 2525646 5711452 2263225.4 6370112.2 3840088.9 231629 2620537.1 0 9875183.4 1173635.9 4564861.2 4810234.3 6586137.3 2129562.3 4509163 4927024.7 11452731.8 6202998.7 0 0 0 14077419.3 5835908.2 5123098.7 6661548.6 6894499.6 4141798.3 1378277.1 6499941.8 6791235.3 3155366.6 8793379.7 793763.7 3093309.4 8230431.7 1527026.1 3702368.1 8997155.9 1096128.8 5499355.6 1475952.9 2931322.8 0 0 2290364.7 360397.4 1037181.4 2445973.4 2206065.3 3197678.8 2044869.7 885557 564068.1 4313373.8 595208.3 791572.3 4935222.1 2372949.4 592352.5 823983.3 621448 356508.1 1235237.9 211233.8 3637003.2 4146102.1 1027659.9 173.0673_226.2 C08331 Gynocardin;2-Cyclopentene-1-carbonitrile 1-(beta-D-glucopyranosyloxy)-45-dihydroxy-(1alpha4alpha5beta)- M+ACN+2H Unique InChIKey=HASDUOHKNMHNJA-UHFFFAOYNA-N 173.0673 226.2 4 173.0785_83.7 21026430.9 3804138.8 9568055 9188542.4 10353363.8 6331043.1 9883748 10275792.9 10128397 8457005 5594364.3 8055833.6 10728516.8 10048106.1 8423396.7 9125303.6 9974580.9 4118521.4 10606599.4 7962504 8102637.6 10133467.2 6960755 10500230.7 8862144.8 9007230.9 9113093.6 10007142.1 10380820.4 8038985.8 10326192 9765547.8 10161799 9143065.9 8276179.2 8550306.7 8216216.8 6313403.8 12250614.9 6401469.9 10649979.6 6495581.3 8144275.9 10423199.7 8178604.9 10187247.1 6220314 10339646.9 6335143.9 6313528.8 7450610.5 5552523.9 4478303.9 4770678.8 7255137.1 8614988.3 8506224.4 8735947.3 7765443.5 9028502 7072106.5 7142690.8 8596182.2 9127066.1 8869237.1 9259353.6 6739974.7 9287599.8 7394965.2 10179922.6 11460127.5 12648386.3 13865472.4 13386954.5 1927368.3 5691712.2 11637121.2 6976293.3 12280073.2 8022781.5 10721422.4 9913860 8144727.8 8398724.3 8234903.3 9761602.6 10837916.7 10103577.7 7697967 9603809.7 11554606 9215735 10123157.2 9516862.5 6409714.5 12663522.8 9695256.6 12713931.5 14172427.9 13127704.4 15530619.7 10328472 15662385.7 12637419.9 16596314.1 15218448 9985982.2 10618797.2 8375272.1 9857713 10004329.3 5118637.1 9894244.1 9182717.8 8281900.8 9516665.2 9148070.9 9534232 7314632.9 7044320.4 9407754 9143800.9 8843724.8 8421605.7 9136275.9 5305151.8 5615715.5 9003949 9091497.6 9004801.7 7267350 9217704.1 8984052.9 9907346.4 7164749.9 5812588 9063195.3 6301456.2 9021498.6 7784291.3 8844676.3 6215436.5 9192747.7 7452047.1 8933348.4 8216063.8 8870267.5 6249352 4963756.7 8767490.2 6942560.8 3994210.7 6343805.7 8055121 10466581.6 9888704.9 5773827.9 6390814.1 7832433.5 6533078.1 7646141.4 11379028 10789974.5 6662562 10294703.2 8643086.9 10781930.4 8758063.7 9090696.7 11173253.6 9050359.6 9282569.6 9556098.7 7526115.8 9300137.2 3986746.4 9572442.3 6486513.1 9072927.8 5749245.5 10080643.4 12988152.4 7488628.7 10067577.5 10340771.7 7615469.2 9617469.9 7231491.5 12907534.7 10543037.4 9906529.8 13357323.5 7191518.1 12496027.6 9353771.1 5051712.6 11721078 1998047.9 10862786.8 6997215.7 7981183 7518975.7 8944457.8 7399111.9 9612179.7 9770688 6024888 9412659.9 6901324.3 10418146.2 10391793.2 8554586.7 8861872.4 9949930.1 9541281.1 9870174.1 7322163.7 7082340.9 7377021.1 8131964.8 11752451 14306581.8 15577918.7 10734857 15317319 11993648 14305811.2 9988156.3 8683388.5 11177407.5 11675493.4 6056600.1 8385576.3 8412974.3 11039313.2 7527704.4 5051026.9 8290062.7 10145443.3 9216492.3 8412241.2 10691685.6 12694153.3 11030650.1 3259461.5 9528477.4 6039143.5 173.0785_83.7 C07104 Loxapine M+H+NH4 Unique InChIKey=XJGVXQDUIWGIRW-UHFFFAOYSA-N 173.0785 83.7 4 173.0802_190.9 33415.5 4047097.1 8489594.6 3594898.5 6531924.3 4941049.9 3390607.4 3439618.9 8945476.7 2220415.7 6208570.9 6324405.7 9941430 11628239.6 5711971.6 4473619.8 1753337.9 84727.8 10533017.5 10101247.7 7167292 9310721.8 7105618.1 9871746.3 13415509.8 4402408.2 5708316.7 1640495 4223698.4 9965565.5 10751742.5 9053456.3 11598681.7 6879614.6 9056344.7 5879376.5 8063432.5 4444636 2215519.7 4056455.3 5449489.5 4264767.3 1053919.7 7285951.8 2977064.3 2477306.2 6721886.9 8729356.7 6770110.8 7806598.4 1090444.4 1836384.2 6360888.6 4430051.8 2682089.7 7235051 3466407.4 6743924 2792566 8468560.3 13197600.8 3690355.9 3680571.1 10992656.6 5125442.3 3662399 8609086.5 5655901.3 5725845.3 5433469 5870162.9 7515673.9 4153748.9 4130058.9 2831379.1 5405915.3 5574393.1 7932764 8009810 2773338.4 4988301.4 2459879.9 8527457.9 3445256.1 8976721.5 6814118.8 5103586.1 5955687.1 1219583.4 3969096.6 4441303.8 7928680.1 5697683.6 8340407.7 5512761.1 4148259.2 3071542.2 21552320 4473652 3952219.9 6256710.4 3145420.2 4249390.3 13172601.2 9882278.1 3480826.9 8631338.3 3379276.1 3428636 9666069.7 7576477 3001258.4 5334109.7 3873014 8434413.4 9300131.6 2751579.3 6695024.8 10690286 4622282.8 7846957.1 4429992.7 2917640.8 9712533 4727285.9 6710317.5 833612.3 5652684.3 8111696.7 1322119.8 4771969.8 3003767.5 2995861 1566179.1 3982332.8 5336833.7 4982682.8 1656724.4 7432268.9 7860794.9 2485746 6779759.9 3278055 2714050.5 5876152 14321867.2 2602763.1 3531253 5377653.7 6713815.3 11850664.9 7534927.7 3752918.6 6867093.2 4793528.4 3505394.8 5628201.6 3391336.8 5470548 11504411.8 3291960.1 5324180.5 6983826.8 2016109.6 6433612.7 4973334.7 5284756.8 6266455.9 4669075.4 5956880 3573691.4 6628620.4 6653388.1 3068083.1 1270670 2411596.6 6314596.6 3630620 8306651 4271670 3614648.3 2920122.1 3352553.6 5900002.9 4004948.5 19317772.7 2990276 7151831.5 2012551.5 9545730.6 3966087.1 7333383.8 3301245.4 7824968.1 4361203.1 12982463 2958711.6 2872398.5 4130928.1 3283210.9 2799625 2880627.8 10221805.1 7634864.8 8931123.2 9782235.2 2592546.9 3909012.3 5241490.1 5085607.3 11671164.5 4893047.7 11929375.1 5899720.1 7938661.7 2405144.2 2688268.3 4412756 3991363.8 5914461 4656362.6 2217433.7 15662666.7 2292775.4 1545792.3 6450709 2098974.4 6220168.8 2656462.8 5967453.4 7129314.6 7559128.4 9121349.9 5750687.1 5096530.2 13688057.9 1616361.9 4244702.8 4752585.5 10362808.3 4275104.4 2551966.1 6978462 3040165.8 7870488.1 3576588.9 2241198.6 173.0802_190.9 C11335;C11652;C11653 NNN-Trimethylmethanaminium chloride;Tetramethylammonium chloride;8-Epiiridotrial glucoside;Boschnaloside;Iridotrial glucoside M+ACN+Na;M+2H;M+2H Multiple NA;NA;NA 173.0802 190.9 4;4;4 173.0808_286.3 2519442.8 1998641.1 3324312.1 5336342.9 6078824.1 3956254.2 4705177.7 4074795.3 2556823.1 4340049.4 3481286.1 4520020.5 3694486 4942024.1 3138373.9 3478926.1 4219557.4 4130673.2 3067505.9 3693603.9 3688718.9 3722863.8 4293924.3 4532063.7 1476750.3 2422327.4 3990964.7 4102723.5 5150718.9 1897211.4 4303604.5 1816343.3 4364503.1 4743365.7 1642283.8 3187574.8 2846537.9 3599388.4 1469334.2 5418194.1 5844548.4 2670403.2 3435062.1 3331488.7 2920952.1 2614829.6 4085490.7 3546595 614347.5 1901132.1 2204306.1 3725581.1 4214172.2 3984540.4 5165966.7 6051406.4 942206.9 3653336.4 4668997.9 3339159.7 4411959.3 3294373.9 1962391.2 3001356.3 4323800.6 1737424.5 6215815.6 3049665.6 2581219.6 3683495.1 3464866.6 3646910.7 2569034.7 1705644.9 2145615.6 2954103.1 6164418.3 3354611.2 5615491.6 2690921.7 1584957.7 3317904 2625274.8 3167476 3278470.2 2548823.2 2305727.5 2670792.9 3308756.9 1452641.6 2583299.2 2175523.7 1194328.5 1654975.2 1430760.4 3300694.8 2675973.3 1068881.3 2137050.9 1891188.3 4553728.9 3703682.3 6877582.2 3578590.2 3669699.3 3335382.4 3920933.1 4280783.6 2191388.4 5212692.6 3263585.6 3629335.7 3190179.4 4497804.4 1978240.9 2733636.2 2196911.3 368324.9 3032331 2755852.5 2726061.5 2130363 3665131.5 1962819.4 2603943.9 2164216.6 661013.5 2465460.7 1779904.1 2753397.8 2931239.7 3067179 2773669.7 2813777.7 1198721.9 3040953.2 3046469.2 1983833.7 1742002 904438.5 1166222.5 2255780.6 1685169.1 2650253.7 1454519.8 2672275.2 2128793.9 3342259 2744420.9 3957630 2927707.6 2498425.4 1156433.1 2217574.3 2660409.8 1297787.9 1070277.2 3109088.1 1386304.4 2074461.8 2211226 2492229.4 2608543.4 3480960 2971638.9 4069823.8 3537847 1978676.8 1698353.7 4065904.3 2257097.4 2935575.8 1952205 3166272.5 3771362.1 3034937.1 3206145.9 1924357.1 3637474 1850434.1 4668849.9 3739669 3972090.9 2110079.1 4006723.7 3662830.1 699761.4 4786351.2 2189332.9 2415864.3 3664174.7 2811306.2 2145895.8 3047597.3 2960892.1 1388478.1 2373960.7 4106090.3 4029712.6 4096230.6 2732084.6 4457867.6 3086955.2 2359233.5 1298949.6 3012341.3 2762598.1 3424460.8 2892864.8 4175955.5 2375353 2611963 2967638.4 3226484.3 2101648.1 3286812.3 2974448.6 3597815.8 3059229.7 4035232.6 4489427.5 2906433 1571318.2 5222556.6 3372343.6 4224597.2 1789174.5 3172000.1 2413120.7 2745947.4 2000951.3 2122528.8 2686466.4 2664323.1 2358963.2 1807922.5 2240662.5 2573541.3 1890828.2 715972.1 1168684.4 2206562.6 2548044.6 4031855.3 2274994.5 3100076.9 2564883.9 173.0808_286.3 C11335;C11652;C11653 NNN-Trimethylmethanaminium chloride;Tetramethylammonium chloride;8-Epiiridotrial glucoside;Boschnaloside;Iridotrial glucoside M+ACN+Na;M+2H;M+2H Multiple NA;NA;NA 173.0808 286.3 4;4;4 173.0922_74.6 2567887 1504672.3 1591708.4 369586.4 531766.1 244389.6 588051 396387.9 670537.8 416377 807454.7 320225.3 550999.8 489541.9 481389.4 615430.1 259231.3 696884.9 305458.1 821129 759673.1 265916.1 186523.3 1072260.8 303437.6 310417.3 436510.9 711858.2 438200.7 856457.3 220715.6 394638.8 673421.1 871087.9 482843.3 634418.3 149964.6 186423.3 178910 514496.6 1205600 153672.9 453566.6 905245.8 464863.5 712419 268620.3 232013.1 647571.6 1810640.5 537781.3 823758.2 1569448.2 1912162.9 723606.4 608324.9 283881.1 382892.5 636626.2 522763.9 844447 1028736.1 1053555.7 343755.3 1340146.6 383742.4 452494.2 300032.7 423385.4 151682 1333102.8 439834 241530.7 506175 2005511.7 1504293.8 426839 351058.5 481921.4 835723.3 456218.2 884000.2 513868.8 229092.7 155002.8 375509.9 158405.2 884664.2 463068.8 20830.8 714759.6 692555.8 250441.5 283759.4 379127.9 385405.2 206520.8 326521.9 355323.7 610516.3 721162.3 498773.9 714770.5 441164.1 508020 506663.7 711898.8 580410.6 404363.8 453062 647765 353276.9 656514.8 654230 627500 405816.5 375597.3 267277.4 500006.7 406578.4 3451256.2 482541.5 399186.4 507753.2 453104.1 332635.5 623665.9 733264.5 286263.4 484504.2 713548.8 582730.3 451999.4 392238.5 354827.2 866971.2 293018.8 337524.3 326081 328316.9 420188.4 410439 1085816.5 371427.9 454274.8 748630.1 803801.5 1390010.1 1007369.9 557719.5 1496319.4 1920868.6 420491 220905.9 164558.7 177160 391326.7 329080.1 286449.1 277101 416063.2 394363.8 476186.9 306802.8 383663.9 438058.8 176162.7 550391.6 539526.8 239304.7 310697.5 302485 591951.9 954569 169493.1 914227.1 1467660.8 811622.7 1713993.5 424762.3 757884.3 379941.3 533401 870871.8 1627258.9 619039.1 582993.2 284598.3 1882115.7 522881.7 351460.7 617058.3 401392.6 232748 627253.5 333876 621012.1 432351.3 636274.2 730725.5 391428 467918.6 110520.2 522205.9 552781.6 136207.9 478906.2 563770.8 355460.7 184086.8 619882.3 1622027.8 1093949.8 472137.7 872959.7 430946.3 289331.9 1172657.9 700250.1 608181.4 155184.6 392508.2 555163.9 493390.6 611955.2 2307616 806695.8 705420.5 1006387.3 805292.9 1051852.8 271078.6 135032.5 906011.7 450349 298345.9 641138.6 1800801.1 243759.4 362457.4 344443.8 370609.9 27181.4 354599.2 255811.1 596918.1 774464.6 173.0922_74.6 C01683;C05324 Ornaline;Nopalinic acid;Nicotianamine M+2ACN+2H;M+ACN+2H Multiple InChIKey=UXZAXFPFSQRZOZ-UHFFFAOYNA-N;NA 173.0922 74.6 4;4 173.1173_18.1 805833.7 1980655.8 466068.8 462376.5 458484 1559713.4 431210.7 681287 657978.9 3477804.4 647006.2 496238.2 444815.3 401232.1 445883.1 471983.5 484350.3 506936.8 611729.4 444693.5 439236.9 723480.1 553817.6 447939.8 361197.1 310067.3 317360.2 2934797.3 523049.6 266943.8 435037.9 500107.2 338448.2 420857.7 438140.8 437383.1 750692.3 406636.5 873032.6 336173.2 342838.6 312947 1065177.8 508352.5 2331153.5 1540630.9 381906.3 668081.4 296511.8 263517.1 1751309.5 3575522 451713.5 1570761.8 424573.8 440109 501764.4 543787.4 479897 1210617.7 421402.5 549784.8 654239.8 450093.9 476862.3 413686.5 372647.4 322043.9 583974.7 486180.4 1110127.3 567204.6 628339.8 631890.3 493283.6 423087.2 507768 566036.3 465136.7 584352.3 391885.1 395689.5 729558.8 535863.7 645231.9 863283 661283.8 536150.1 436706.4 427587.5 441533.2 456318.1 440428 499659.5 407719.9 547955.9 983355.3 513711.6 507578.7 3860784.9 2831258 480035.2 406539.1 415083.1 608339.6 511082.4 600150.7 476168.6 570780 1247305.3 967745.3 565113.6 375057.4 571507.7 769305.6 462593.3 225276.7 430513.2 457405.9 685986 475676.5 558826.8 425172.9 455242.3 412314.7 1003211.6 562822.1 658682.9 428841 557682 527463.9 1772791.6 501468.1 453255.9 452298.7 445252.8 594651.7 469478.1 346888.5 531546.7 432959.8 496875.5 445782.7 304839.4 425271.1 520008.9 367355.9 458898.7 4230799.1 2371229.6 837534.6 345208.4 353900.7 560165 319983.2 691986.2 366351.7 411610.9 596277.7 316385.7 832188.8 461471.4 375748.9 379049.2 1273233.3 1985671.5 265776.5 385451.5 2578165.3 245212.2 453306.4 323054.8 409955.7 738716.5 258083.7 303646 416353.4 314583.4 330387.4 1943904.3 2778825.5 438180.6 400461.2 354730.8 566835.3 570315.9 460833.7 414065.7 384597.8 1517965.8 467502.1 361971 382966.8 454830.8 341007.3 526402.8 352477.2 327761.2 2539055.4 925987.6 214017.4 295634.7 367441.3 2326241.8 347539.4 446867.4 2239069 433127.5 324229.5 486224.6 1151412.7 923924.5 1843747.9 460230 336433.1 490177 561413.2 346901.3 517420 541781.2 496119.4 485178.8 465030.1 366448.9 2706340.7 509058.4 512092.7 490445.1 401419.4 1112711.3 343392.4 3245939.4 288534.3 315239.3 422024.9 374435 630822.9 330603.4 547032.1 509305.6 338835.9 474684.7 619404 320557.2 357004.6 966455.4 506174.4 173.1173_18.1 C16322 9-Oxononanoic acid M+H Multiple NA 173.1173 18.1 3 173.1173_229.9 2300000.1 1638548.9 1341246.3 709820.8 1016684.2 755161.2 1029680.5 1079400.6 1568261.9 695378.9 1057568.3 1397618 876171.6 1065860.7 1331112.4 1688324.5 1217952.9 1453138.9 1103702.3 1180003.3 1188857.2 647142 899500.3 1605281.1 369574.7 1180135.3 1604223.5 1198893.3 926861.2 721640.3 1835873.9 1456745.2 965833.1 987024.3 1472364.7 1911867 995060 1085112.5 1239523.9 1228088.8 723155.7 1256311.3 645717.4 628026.5 650505.3 940218.6 1023125.3 1095863.1 723417.4 1183940.8 2049579 1675022.1 1570765.2 1475502.7 1124924.5 894370.5 1336191.1 1245979.3 723662.9 974077.6 871349 540299.3 1349092.8 857054.6 478228.7 817977.8 1440046 1332894.7 916208.3 1029947.3 1680623.3 1161917.5 949301.2 1327242.9 1536479 2433636.1 964269 1085750.1 1025247.4 1191114.5 1607735 883733.7 1060695.2 647671.8 1152305.5 1116065.3 997987.9 1139108.9 687918.1 881426.8 1982574.6 592922.1 1038436.9 1088165.9 1396469.4 887256.3 1022199.2 2093891.7 844894.3 1471598 1512068.6 2539924.2 967836.2 748045.5 1169392.2 1356313.8 433592.4 1494523.9 925784.8 658440.3 1827974.2 1677988.1 1079276.5 787758.7 1177679.1 821656.6 999210.4 858467.2 941928.8 1123901.1 929847.6 773104.8 979906.2 1014275.3 720527.5 1109068.4 836060.6 815520.7 1153542.2 813900 656104.9 1139318.5 1260919.3 766146.6 1503339.8 1459831.6 1361837.2 1137437.6 1169171.2 1350167.1 1615776.7 772291.2 789774.3 1587118 1285194.3 852747.1 1263266.2 2105272.8 1374082.6 1464288.2 1352248.1 960328.1 1539844.7 985472.1 1839137.7 637853.2 1400705 1051529.8 798830.8 1392089.3 1625264.3 991245.6 1374820.4 266883.6 1022237.5 550554.9 932908.2 1177288.6 936204.6 1460131.5 483421.9 789985.4 767057.3 1299848.8 791622.6 581958.8 1148399.1 1002413.9 1218412.9 1323577.7 1458329.8 1529971.6 1926030.4 1527531.8 1088076.5 947988.7 1864392.7 598569.1 1217356.1 1099425 1045230.9 836189.8 541148.5 1511921.1 1194045 1527414.3 1666709.3 524659.4 1577941.1 1226589.3 2006056.3 1800841.3 484470 472209.5 458982.1 1064774.7 1241218.6 722505.6 781222.2 1255667 1299430.4 839235 1772980.1 1343497.4 1168671.6 1066530.9 760592.3 1258413.6 943868.3 847434.3 1547470.2 1506371.3 1004435.1 2034141.1 1313426.1 1790028.8 1084608.3 783559.9 1039077.1 1475646.7 1132517.3 1233744.8 1437367.2 1412288.5 1447481.4 883139.3 688207.3 1232334.8 1227285.6 1129224.2 637335.3 1587263 893008.3 2313657.8 1079917.6 1190629.8 977995.9 173.1173_229.9 C16322 9-Oxononanoic acid M+H Multiple NA 173.1173 229.9 3 173.1285_45.2 32690310.4 20049693.6 12856061.3 13008275.2 18414667 18191634.8 15024462.2 20156752.2 17204978.2 22677115.3 18497647.3 15929536 16945564.6 19246198.8 16946260.1 12470878.2 13777922.7 21726275.5 20781597.8 17227000.8 19792457.4 20156079.7 13788895 12480357.3 15176135.8 12319557.4 12507893.7 18403208.1 23692165.5 19166487.9 22168061 20783535.1 13917745.1 16798720.6 26861312.3 15788873.1 15620910.1 12996581.1 29201183.9 23288708.9 11618102.1 20184522.6 14870026 13685667.1 19541578 17254156.1 16442890.2 14372388.9 11753258.9 12395932.7 17764718.2 21880988.6 16602630.7 16092476.7 20214813 14567913.3 15260097.4 18764555.3 14220748.3 24799475.9 25771261.6 34745309.1 16127002.4 17529341.4 23688982.5 22013992.1 19999256.2 15132152.5 14856956.1 21812253.3 28601145.4 18427209.4 15826980.5 14917124.2 15047566.8 15392384.6 13435210.9 22642830.5 13312619.2 17483254.2 21236781.9 14301993.1 20831142.2 15149978.7 16402557.2 17063163.8 16239526.3 18780638.8 20787672.4 10662189.6 13079819.1 18822193.5 12619741.4 10491326.3 17289545.6 16854426.4 18544357.6 12850716.9 14341847.7 17474420.9 24370807.8 18057100.4 15061795.9 17578142.8 15226354.8 16986702.7 17575399.3 21210797.3 13953562.6 25330204.4 22715513.5 26366973.4 19058449.5 16009036 18672694.5 21035598.7 16486407.2 16665017.9 16999424.9 14258646.4 14702419.3 26136111.1 17122936.3 12941476.3 20233558.1 17618456.6 16414473.6 15286098.4 12704357.1 17335105.9 13003892.3 15470014.4 25727853.5 22810231.8 13952206.7 12177409.2 15570204.8 2853413.1 11679921 11163148.2 17572856.1 19657668.2 16753728.5 11544559.2 15801408.2 22232267.9 18540057.7 19372566.7 24915589.3 17583292.9 17150934.3 7129548.5 23031332.2 16889393.3 13783646.9 15162936 13250168.8 15950888.8 17661309 16819650.4 24090296.8 19968782.7 13663413.2 15414473 23174098.2 23758716.6 13539027.2 13977220.8 32141438.8 13478448.8 13050413 16119033.7 26337879.4 16983779.1 10152009.3 13049686.7 21183388.9 16373057.9 20550811.2 18533149.7 19957078.2 18185526 14015978.7 16975803.3 20516918.1 19742095.7 18623118.9 16892807 20151351.7 16564437.5 15541406.9 17923206.7 23512150 20331367.8 18138457.7 16438531 17460139.2 10605406.5 28971594.6 22101228 13293177.6 12253437.2 18734315.4 15440529.3 22139467.8 20502052.6 21918328.8 23944645.7 16965354.9 14409727.6 12868403.9 12996386.2 16419073.2 20561078.4 28786822.9 15629125.7 18457751.6 15221518.7 19972667.7 21726514.3 17651163.1 21267605.5 13794148 14179154.7 15123479.4 26785473.3 18746492.7 19697647.9 11669094.6 15908438.2 18976926.8 14939590.2 17533505 11794232.8 5630402.5 13446915.7 11553226.4 25183645 12773844.7 19518414.6 21929533.6 22936298.3 12000064.6 18320247.1 19607765.6 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1893444 558345.8 870029.2 665860.7 276551.2 0 0 0 0 0 0 0 0 188728 164316.2 257127.8 219753 386885.2 620800.4 630339.6 368912.9 1147743 583631.9 711025 1212986.4 538745.8 726007.7 720110.2 599550.4 670890.7 0 0 495377.2 658511.8 367826.5 678205.7 1023884 736947.8 246615 308710.7 622237.6 541669.5 570770.2 582083.1 778705.6 882038.3 594281.7 965109.9 807241.6 1058895.5 784088.9 804619.1 1353756.3 0 0 0 0 0 0 0 0 527211.2 73262.9 159404.6 173893.1 556959.3 520228.9 430881.5 519619.7 863975.6 375629.1 739559.6 414663.6 541051.9 627686.3 666934 805122.5 914335.4 833752.8 0 308603.4 599645.9 779420.8 579182 747160.4 754066.2 780535.9 1095795.3 1132182.6 955751 924747 1277005.7 943868.4 1303018.8 1168558.6 1163531.1 951659 1063216.8 927809.8 1068977.9 893163.1 1306669.3 0 1141240.2 0 0 0 0 251886.8 177801.1 443496.7 467933.7 447459.7 673439.2 742443.8 1107637.4 606529.7 715704.9 725351.1 868192.5 869496.8 672309.7 1050521.9 962257.1 705282.7 903786.3 959657.2 932115.2 1128144.2 0 0 190134.8 402769.7 833465.8 589978.9 1211177.9 760290.9 768604.6 979370.2 857341.1 960588.7 1188174.5 1087981.8 1067004.7 947420.6 927994.9 984259.8 1238438.6 1186408.2 939830.3 1079601.3 965009.7 0 107753.4 0 492238.3 0 1153815.1 192876.4 320512.6 280016.5 826804.1 538772.6 489893.6 329311.1 421239.3 456051.4 557357.4 808899.2 513972.4 628980.9 611823.7 749009.7 1111459.6 465890.6 958926.6 1309696.7 685682.3 0 334516.3 130316.9 774873.2 663718.2 665024.3 458304.2 1014316.3 663609.1 1152693.9 990933.3 1007037 1377566 955697.8 1173105.1 869541.4 941230.2 720088.3 1032883.6 1046957.2 973830.7 0 0 0 1063612.9 173.9817_109.8 - - - - - 173.9817 109.8 4 173.9817_288.5 0 301596.3 889232.7 552403.1 1240402.2 2078874.9 2912673.8 2910324.5 1865062.4 1928358.4 2377233.7 2217706.4 2685783.2 2661908.5 2154900.8 2524991.7 2526138.3 2677425.1 2009262.1 2588242.9 2565828.4 2654923.5 2098693.8 1922419.5 2159807.8 687008.9 748531.7 1773351 2679539.4 1925632.4 1838965.3 2792161.5 992873.7 2389396.1 2355489.9 1337226.8 2051185.2 2274445.1 2352544.9 2303965.5 1819169.3 1601445.9 1461493.3 2427933.6 2070418.7 2000390.7 2435785.7 2546181.3 584816.8 0 688959.5 0 0 0 1248429.9 1036006.5 886876.2 2323572.9 2901385.6 2224139.5 2656104.5 995300.7 2021708.3 2049391.5 2191808.6 2114949.7 2781240.3 2443815.6 2895432.1 2268843.1 2154213.5 2787277.2 2063976.2 1443125.2 0 0 950065.6 989652.3 1686557.7 1893751.7 2080052.9 2695980.5 2552048.7 2058862.7 2371453.2 1476673.4 2677924.4 2553572.3 2408799.8 2102094.2 2427944.7 2121381.2 2380622.8 2505507.1 1264544.8 2397529 1833943.1 0 295841.9 192432.6 0 275953.8 439210.2 906629.2 1436549.5 1618076.3 2363400.6 2293142.1 2443531.6 2191545 3273110.5 2079361.6 1510561.5 2089869.8 2142847.5 2333962.8 2309372.2 2211926 2112489 2762880.8 1943608.8 2007848 1662116.8 145356.3 1883842.4 2676044.4 1664711.3 1950651.9 2095170.4 1823746.2 2705911.8 2809409.3 2756473.5 1621499.6 2611769.3 2310580.2 1483160.9 2107161.1 2155488.1 2171823.9 1937148 2015496.6 2263612.8 3222690 1453373.2 2317889.6 1155993.2 925246.7 0 623069.6 0 0 1811564.7 2489384.5 1884772.7 2118373.8 2895571.4 2823743.8 1232025.5 2057434.4 2803829.8 1895284.9 2299293.9 2118493.8 2772444.4 2113111.3 2881846.8 2085017 2506898 2195996.4 2140893.4 1395869.7 2712955.6 0 0 1552836.4 2128235.8 1562552.8 2705617.9 2650669.7 3064732.9 1821442 1608731.2 2501484.1 2002051 1781853.3 2057268.2 2641860.8 2836178.1 2216128 328628.1 1996101.6 1269880.1 1741783.7 1005491.4 2511952.7 860037.4 627492.7 654905.5 643727.3 0 452592.1 1192282.1 2727967.4 1469853.6 2075509.6 2964042.1 1999148.1 2345077 2355590.1 1422942.4 2166000.2 2665073.8 2810735.5 2398483.6 2885455.5 2393039.2 2717258 2652682 2576552.6 2654669.4 2127978.4 1026912.4 409551.1 800144.4 2149482.4 2013985.6 2381366.7 2555530.8 2605105.8 2556035.8 2764151.4 2670521.5 2649948.6 1931617.7 2062678.2 1998360.4 1831886 1281182.3 2359486.8 1872446.5 1545618.5 1958300 0 1193006.7 937285.6 1262856.2 173.9817_288.5 - - - - - 173.9817 288.5 4 174.0107_153.9 2174081.7 1595225.1 0 456523.4 2148900.1 2658748.3 892554.7 432480.8 2664194.2 1948340 2580463.4 1955299.8 1714598.3 2621539.9 1216454.1 3361103 3707416.5 3601040.4 1533046 1837581.2 2083645.8 2955952.5 4395596.1 1936898.6 2013560.5 915541.7 108278.7 2525009.1 2102685 3253652.1 2370734.8 2938241.4 2470042.3 2917796.3 5674590.5 2138165.1 2180435.7 1232611.3 1776834.8 2735937.8 1776011.4 4124945.2 3233511 2235234 1275845.7 2091300.1 2028778 2264666.3 1665759.1 1461055.7 0 0 0 0 2299289.1 2048852.4 1020232 2103101.4 5379887.9 2393884.3 4161396 3352000 2730426.2 1724741.2 1100559.7 1686775.8 2386446 549754 2380074 2060892.8 3207018.4 3270626.3 2112278.8 1781485 0 0 2738144 872309.5 1505987.3 820529.9 1177726.2 1779424.2 1937645.9 2112733.5 3592530.8 1442473.3 1692717 1875996.1 1557575.2 3665781.9 3264574.3 1782906.3 1084168.5 2982224.5 2861964.7 1393067 1319233.2 0 0 0 0 0 2516235.1 4033888.3 2747504.3 905089.7 2399540.5 1419544.1 6029035.7 1317462.1 2585817.8 1737555.8 1416191.1 1821717.2 3107924.6 1108757.3 1851621.1 2107800.1 2001300.7 1481052.1 3568930 2008187.6 3741236.2 1034061.8 2429907.4 1013531.3 2109327.7 1627263.5 1807364.1 522569 2031305.5 2226740.8 2758047.9 1525276 1811428.8 2194594.4 2200585.8 0 2815011.7 1688576.5 1979726.8 897716.5 2175830.6 1384902.8 2961482.5 3156836.9 0 0 0 3307068.7 1070123.6 968144.4 4124746.5 1936984.1 2020492.5 5180054.2 3146361.5 2059173.7 1901401.3 3724155.5 3396945.4 2939710.9 3558186.9 1583354.8 2910164.3 3463747.7 1068778.9 1292813.3 1657511.5 2251091.8 1320650.2 1902442.7 2952591 689317.3 1568254.4 1259106.1 2609882.8 1474463.5 1961068 2063120.3 1269354.4 1609866.7 1643334.9 1646757.4 1644099.2 1109685.9 2060805.4 1363142.5 1030632.6 3217925.6 1221571.8 1609191.2 807445.4 1568127.4 2552111.9 2868973.7 4420973.1 1995514.1 0 0 0 0 1328156.6 5308405.9 3298193.7 1567470.4 2924574.8 2390882.6 1428332.6 964417.5 1756737.5 3229768.8 3448687.9 1092395.6 1740102.5 3475821.8 1321536.2 547039.4 2027589.8 1281991.6 621096.3 4040433.7 3364563.8 0 2313672.1 1667683.5 1648215.2 2339089.5 1113225.2 748939.2 2248868.9 2134041.5 1862978.1 1380089.3 0 2021289.3 920726.2 1645155.6 2449447.2 2131015.7 2190065.7 3548143.9 1465566.5 2911701.7 1955918.3 2765846.1 2297672.7 174.0107_153.9 - - - - - 174.0107 153.9 4 174.0196_85.5 2898901.5 4738729.7 576106.8 710291.5 0 1107797.3 539376.6 0 4762749.3 661056 2188634.9 701077.2 991507.7 402965.9 467341.4 724592.1 789538.6 3642221.1 716622.2 1613218.6 7479488.4 951848.3 1300353.3 1245845.9 933094.9 1551751.9 1170007.4 812961.2 1153072.1 2276246 638346.6 528946 1016066.1 5337388.1 2135145.2 1055850.6 602887.2 1079357.4 961212.7 1006276.8 2148654.3 1540174.5 621460.3 1205831.2 701299.6 1145417.7 988502.5 0 625385.9 524251.3 2309531.1 333790.2 585036.5 554421.6 1031042.3 898952 829868.2 7686689.1 1662684.8 1225801.3 1659214.7 1016847.3 848221.9 1146239.1 1739826.8 1364621.1 2232833.3 1117304.3 858884.9 1354908.4 773736.6 699962.8 2834435.7 5219660.5 5805243.3 1234529.6 1062811.6 1527839.7 681094.1 725197.9 1500377.9 959639.8 1747975.4 695732.2 1005450.5 496820.4 854582.9 702731.1 1372368.7 587423 1286392.9 1259537.8 845952.7 4933474.9 856287.2 513210.9 3140196.3 3177809.1 2878872.8 2590779.6 5381522.7 2174938.5 471338.4 2548722 1084169.1 1016248.9 1244575.2 1669562.2 745056.2 9229891.1 1316087 1208723.9 1379254.5 1349876.1 861844 1209320.2 1279368.2 667738.4 1867804.9 919646.1 876349.8 794042.7 669739.3 626402.3 740955.1 593235.5 3458899.3 631313.7 635462.6 3570134.4 3629722.4 2479139.5 1416979.1 878228 516884 3027189.3 884020.9 2474067.2 1003026.8 686500 1337052.7 1542608.8 2351487 1099467 1255510.7 867774.3 1061296.5 821898.4 745375.2 3949737.3 1689504.4 432791.8 0 917050.6 1560000.9 120437.6 506775.3 402856.6 101164.5 1544864.8 785969.1 0 824593.1 1731151.4 1316877.4 788275.3 355381.6 1227460.4 2478668.5 687568.2 1994426.5 765594.5 825096.2 1027621.9 340921.8 2929101.3 1098317.6 2260041.1 2186184.8 7229561.2 2100257.4 552325.4 1257829 5307148.4 0 410769.3 3310400.5 603880.4 2753590.2 350779.3 719953.9 568048.4 2868920.2 431587.1 3698868.9 573928.4 547669.5 881028.1 1895384.1 2224682.6 961054.6 392464 0 393786.7 619369.4 2603138.5 527827.9 1245670.5 994969.6 623328.1 1915270.3 1683930.1 1333619.8 6195109.5 838404 1312633.5 819422.9 1694718.5 1217650.4 1089990 1098290.8 951024.3 3277826.9 743064.1 949193.1 1276000.9 1376413.4 914396.6 3730675.7 1011390.8 1600459.1 576988.5 1370073.1 3379346.9 6819288.6 796416.2 305432 1732153.5 887201.7 180178 2573463.8 367634.7 1640543.9 2361313 323113.3 1326377.4 654182.5 174.0196_85.5 C17938;C19181 56-Indolequinone-2-carboxylic acid;Methyl methanesulfonate;MMS M+H-H2O;M+ACN+Na Multiple NA;NA 174.0196 85.5 4;4 174.0502_66.1 1071040.5 4562331.5 13862512.9 3617654.3 4148121.8 3448732.9 0 4325999.4 8762707 2171443.4 8307833.8 0 8208120.4 1507331.3 7692484.9 1140828.4 2532902.5 6216186.4 1341324.5 5280703.3 11928002.8 299074.2 0 3739652.4 12475130.2 9891602.2 1009113 1868169.4 6187256 16095804.7 1948800 3874563.7 4245537.7 8405222.8 3967981.3 2560644.3 2700315.3 0 9492444.3 10224478.6 5171420.5 2742466.6 1109239 3552739.6 2388795.3 4107997.2 4272142.7 11538479.4 11965104 1638402.7 942196.2 2660839.8 2408565.1 3444594.2 9668742.3 2811395.2 0 2739847 6639954.7 6841276.3 10181115 7792732 2686794.5 5506965.4 18191182.1 2672706.4 4695171.9 1885379.4 8264718.1 4789880.7 6705804.1 2272034.4 1882893.8 3535939.9 2696540.8 3592808 6854403.3 2835540.6 0 2024381.4 1908564.9 0 5080001.4 1764366.4 2759965.4 11139904.2 3297591.7 2657178.5 7028430.7 2608008.2 7039483.9 1772148.5 4145409.3 4378066.4 2103257.8 0 16258026.7 13632669.6 948392.4 3368650 1753682.3 4566076.7 1568982.8 2742562.7 21718988.5 0 6538942.3 2749938 8449150.8 695920.9 2255344.1 4744185.2 2844178.6 2791737.2 0 0 3508341.7 6970586.5 8696355.3 1439257.2 0 3310929.1 5707256.3 9156150.7 0 0 3400770.5 6775581.1 0 0 5097436.7 2812873.7 3057185.7 1417634.7 4822645.9 3301220.2 4950563.6 0 9948339.3 0 0 0 0 1834215.7 0 7533158.5 5488098.8 2631532.1 7732175.2 2060437.7 3635069.9 5012118.3 2965324.1 6805793.2 3661029.2 883784 5313459.6 10383205.5 1297693.1 4214472.4 7300640.3 1221818.5 0 7786560.1 4540730.6 4042053 5974037.2 2701329.1 6740021.9 8095950.4 6639030.6 3509100.6 3534503.6 3017356.3 6015424.6 19483138.4 2041486.7 3312836.4 6492520 6205222.4 8696257.6 0 3125065.7 20802999.8 0 2179956.7 8616993.3 9481372.5 1943862.4 0 2442644.3 4974691.2 2929502.5 6729070.8 10125829 3347958.1 2819418.7 2075760.7 1761311.4 1615566.8 2897740.3 872168 0 1954262.6 0 4554278.3 9145300 0 7253361 0 6640668.3 0 11516227.7 0 3197167.9 13427079.2 8718238.1 1829089.8 6234880.2 0 6198052.8 0 1229692.6 1187258 3278182.9 0 1321732.1 2795729.4 1393065.9 2004926.7 5120927.8 2584454.5 13699386.5 4978819.6 0 0 13873933.4 5696534.2 0 8583051.6 0 5055142.7 0 6176285.1 583564.1 3227820.1 3973515.6 174.0502_66.1 C19194 Azaserine M+H Unique NA 174.0502 66.1 3 174.055_29.9 0 0 2088690.2 0 0 2927769.5 3851894.5 2158547 1143427.8 1388002.6 1315739.3 2615594.6 2055680.4 999802.7 1387736.4 1908853.7 2654988.2 1705877.1 1977609.9 1445051.4 0 806447.7 0 1624916 2682580.1 1972930.4 938608.3 887684.9 969752.8 0 3437295.1 980976.8 3306672.8 0 3333498.5 3947448.1 741394.4 2502207.7 2364146.1 2627350.9 3247348.5 261561.8 2037549.9 1295812.5 1868539.4 2485782.2 1000671.4 2552702.1 333322.8 1064861.2 3374401.5 1403939.1 1656441.1 0 1121199.8 2885485.2 877226.4 1146298.8 4444403.3 1398370.8 3948692.2 1526306.9 2238784.2 1166050.6 1785872.7 3495852.2 1661106.4 1061554.5 4102543.1 1433541.5 1228356.3 1160637 1011368.7 1273565.1 1118302.1 1360900.1 3273352.2 1167829.7 2152864.6 1060361.4 1289269.3 2144128.2 1291362.9 1618240.9 1847194.7 2376796.7 1094566.1 4302656.6 1670199.8 1821316.4 3294238.6 590762.2 1668706.8 1668316.2 1731310.5 2630355.6 1068829.6 1502913.4 2215902.1 959219.3 3521300.2 783886.2 2480693.9 1588736.5 540291.1 1327945.7 877425.5 945394.3 1240413.8 3097128.6 2375621 1191732.1 1535174.1 2098234.8 0 1101048.4 1251228.7 3544860.4 1179843.1 1430378.9 846893.5 3786679.7 1642721 2000730.5 3572833.8 1397153.4 4211302.1 908965.8 1556192.7 2581449.7 2190759.7 3248737.6 2199337.3 1272649.6 623871.2 3191553.6 2323767.6 380544.6 2229649.2 666074 3235276.3 1844980 2156386.3 2779135.8 2554760 1237048.2 2476235.1 2671014.7 0 2922444.6 1558226.6 2348949.6 2335176.9 1074232.7 1167849.7 1521977.2 802965.1 4152527.4 1199237.2 3175187.4 1255966.7 4129914 2568911.2 755333.2 1462628.5 3130506 1409746.1 3191749.8 2436987.9 225540.6 1565840.7 1816994.1 988112.5 2612352 0 1890482.3 1074289.6 1857137.9 859192.7 1068227.4 872327.7 985265.7 2151869.9 2989835.6 732355.1 1641312.6 2107855.2 1835715.5 1728363.4 1695189.1 3728973 2420903.7 2759826.9 821833.8 1552686.2 1176233.4 2736272.5 739427.3 2469618.2 1169297.5 0 2377610.6 1107021.4 1510706.4 1073507.5 2491165.9 4934893.2 2294389.6 1219193.3 2862455.3 1315747.7 1196864.4 3966245.1 2802884.9 2233366.3 1733455.4 1742844.5 3013829.2 2067015.6 1569877 1446330.4 1075759.5 1613109.2 2826127.5 614423.4 1882882.3 1367980.3 2364054 639817.7 1899116.6 2803470.2 3436839.8 1200536.3 633948.3 192151 2408989.9 964104.1 1405163.6 1593818.4 2589275 677281.6 1476972.2 2119793.4 1853261.6 1294949.5 2243343.6 3705639.5 174.055_29.9 C06325;C06325;C06325;C06325;C06325 2-Nitronaphthalene;4-Quinolinecarboxylic acid;Quinoline-4-carboxylate;Quinoline-4-carboxylic acid;Cinchonic acid;1-Nitronaphthalene;Deisopropylatrazine;2-Quinolinecarboxylic acid;Quinaldinic acid;Quinaldic acid;2-Quinolinecarboxylate;Quinaldate M+H;M+H;M+H;M+H;M+H Multiple InChIKey=LOAUVZALPPNFOQ-UHFFFAOYSA-N;InChIKey=LOAUVZALPPNFOQ-UHFFFAOYSA-N;InChIKey=LOAUVZALPPNFOQ-UHFFFAOYSA-N;InChIKey=LOAUVZALPPNFOQ-UHFFFAOYSA-N;InChIKey=LOAUVZALPPNFOQ-UHFFFAOYSA-N 174.055 29.9 1;1;1;1;1 174.0629_82.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2667904.2 0 0 0 0 1173390.7 0 3754545.7 0 3013398.8 1369522.5 0 0 0 5164514.1 763312.9 776862.4 2471461.2 1492434 999686.2 2162880.2 3126822.7 799117.5 2345533.1 851994.8 552778.9 785133.3 2300502.4 1835282.5 2108243.4 1169418.3 2866302.2 2317438 2005874 0 0 0 0 0 0 789170.4 1152288.7 1914595.9 2749417.3 1387506.5 397253.6 1906649.6 1044041.6 1687091.8 1148294.2 1765010.5 1418281.8 3203067 488686.3 3040379.4 2222458.4 530379 0 1846296.2 4637150 0 0 2530384.6 3721068.2 1939364.4 3045865.7 688774.3 2558478.4 2570724.9 1343168.9 2637180.8 3983621.8 2097612.4 2402963.4 1308760.8 90771.1 1988589.9 468321.2 0 4628984.8 2281871.1 3010271.8 746183.1 0 0 0 0 0 0 1584710.8 2162175.7 1243061.4 2233500.9 2454676 2829378.6 2154741.4 3803424.4 1517511.4 3791497.4 1594119 2953014.5 4443130.8 1656350.4 1565080.8 3490119.6 3161431.4 1011227.3 1712012.3 3141966.1 0 3159995.3 1855814.3 3946966.5 2576992.9 2694664.7 1028447.5 1541260.9 1125875.9 2645375.7 2214787.4 2003330.3 1296543.6 1429344 0 2412066.3 3811669.8 916214.2 6165512.4 509080.9 1111642.1 1118513.1 3663704.4 1214213.4 708928.8 0 0 3758304.6 0 660403.7 440882.3 1490405.1 713792.2 777695 753741.7 619797 3687246.7 2538034.8 1017384.1 1304071.9 1966644.7 1395995 2302499.5 1975177.5 2090564.5 1376195.7 1623993.5 2412655.1 1373501.1 3192827.4 0 0 1469263.5 1948960.6 2865485.6 1916274.3 4126384 1605040.5 563680.1 1586726.8 2012635.4 0 1880173 2656771.1 463654.6 5288383.2 4051386 2581545.4 1850921.4 1766990.2 1658217.2 3285315.3 4338053.5 1922216.8 0 0 0 0 0 1461879.3 673294.3 2267724.9 906249.4 1452790.1 321693.2 2382706.2 1366943 2357403.5 2826603.1 923059.3 2874656.5 1472755.8 1919896.3 2325218.6 4290114 4023220.4 2912860.8 376333.6 3018521.3 0 0 1931956.4 1979597.7 418563.1 866742 2331443.6 1978736 5005251.9 0 3916943.6 2874648.6 0 2567124.1 979393.8 1473704.4 2134968.5 1602874 1869172.8 3437120.4 388789.3 0 0 0 2401949 174.0629_82.4 C08430;C19498 Convicine;Phenicarbazide M+ACN+2H;M+Na Multiple NA;NA 174.0629 82.4 4;4 174.0681_98.2 1106424.9 5152359.9 4665952.8 5138871.8 2128815.4 1203984.1 1704444 1307813.4 1680541.4 1757367.9 1616892.8 1471824.8 961862.1 916087.1 1762013.6 991015.4 1601643.3 1545694.4 1208835.9 1541962.5 6545466.5 1165025.6 1379774.1 1713189.3 1228012.3 6231039.9 6301763.2 961643.3 1887619.2 7874809 1586407.5 986117.5 1573856.4 1691632.8 1988010.7 1632525.1 1735204.4 1641189.4 1801338.9 1445415.5 1908867.6 1578012.9 1822597.9 1599506.4 2215491.7 2336825.4 2563779.9 1760943.6 3956071.8 3704318.5 8341124.5 10000086.2 9933545.5 9024290.2 1980283.7 1957929.8 2330426.8 2363352.8 1886303.3 1923076.5 2394144 2056384.3 2336388.6 2072957.9 2587842.1 2282931.4 1908383.4 1850818.4 2091859.7 2301076.1 1371573.3 1374036 1272641.7 1439914.3 3828860 3910472.8 1553307.7 1835147.7 1499013.5 1592498.7 1505188.3 2222647.5 1799662.8 1653007.9 1680725.9 1672004.6 1445932.1 1734522.8 1651405.3 1409662.1 1367201.6 1635250 1222295.9 1493855.1 1445360.1 1384116.2 1199576.3 1999870.9 1703317.8 2355596.4 1397620.9 1349812.5 1333933 0 2987427.7 0 897705.3 1017487.6 1445816.2 1809452.2 2020768.9 2406633.1 2218101.2 2065787.6 2430568.5 1854224.5 1833797.5 1624155.4 1724774.8 1625570.4 2026021.1 2137797.5 1981796.4 5006326.6 2199745.3 1965118.8 2456627.1 2237271.5 2176551.6 2045790.9 1439498.3 1877114.7 2075092.3 2346462 1372153.4 1669411.4 1971516.7 2614205 2046193.5 2450254 2150043.8 2062696.3 2312185.4 1843803.7 2287726.8 2779224.6 7969703.5 7492174 12118636.3 6530443.4 7843865.5 1049587.5 1318480.4 1001131.7 1387953 896115.7 1011856.3 1910094.4 1173635.9 1500950 1563763 2073845.1 1149786.1 1443831 1313017.7 2985821.4 1421643.3 1514513.2 2389589.9 1937650 1868508.7 2369902.2 1655631 9836418.6 1771314 1902522.7 2226051 2126419.6 2271027 2440668.8 2553238.2 2462082.4 1538629.8 2917648.6 1878794.1 1827406.3 1853216.5 1404911.4 2596184.4 1568196.9 2121910.7 1941317.8 2042424.9 2127890.8 1629275.6 1971912.5 5641059.5 2736908.8 7667925.3 10118934.6 6737611.9 6969593.1 3293302.1 2190448.3 3021624.4 2997753.5 2300706.2 2444381.5 2425986 2052930.2 2815729.4 2685005.7 819984.8 2524066.3 2269172.7 2856517.8 2249209.5 2710906.8 1924211 2230985.9 1908339 1688748.2 4671720.9 6202613.9 1274749.6 1566754.6 1097056.4 1406040.9 1382027.2 1212885.9 1322551.3 1211763.1 1589418.2 1524971.2 771590.3 1311173.8 2029969.2 2163623.1 946405.8 1054745.9 953306.7 513657.5 918834.8 1083649.1 1401508.7 2568824.4 840068.1 174.0681_98.2 C19043 Allidochlor M+H Unique NA 174.0681 98.2 3 174.0762_105.8 0 0 0 0 0 318852.3 0 314375.4 0 751465.1 0 345184.5 487198.7 392008.7 648255.8 889341.3 982497.3 1180963.7 924948.1 675953.9 648202.3 1569767.8 1394140.3 517689.6 1368631.7 1585702 1102749.8 661205.4 1315747.5 798683.9 1199598.3 971433.1 750315.4 758283.5 664920.1 1177000.2 645051.7 650297.2 663744.4 1314489.3 812807.4 1761952.5 1533564.5 917405.7 801990.2 793204.5 1023723 1355058.2 1424969.4 1454304.5 1059719.5 1083654.9 1476920.6 1255027.6 909852.4 1633380.6 701397 365579.5 402501.5 691398.6 522953.9 373943.2 557361.9 969858.2 992335.9 1048476 947585.1 1185267.2 1002346.7 1371629.2 899695.9 1104769.8 1275760.8 820277.6 1171790.4 1247834.9 327461 1739321 1082538.1 1271184.2 1301125.8 712811.5 1139450.5 637064.6 1542905 679579.6 834879.2 790515.3 937534.8 1486569 940856.2 1036391.6 1453566.3 828311.4 566937.4 426497.9 662748.4 1643999 276186.3 1100382.1 590770.9 1449519.3 1475353.9 1020932.8 665436.2 503765 936694.1 717537.2 817980.8 540781.1 640805.4 1285316.8 430991.3 1574183.6 1480368.2 1188338.9 1408616.2 711010.3 1336723.6 1457608.2 1039518.8 892246.9 1103800.3 1593741 500250.6 1304776.6 1121370.3 541002.1 1718890.1 616946.2 1127517.2 1012174.5 1211733.3 844746.4 1703944.4 718498.9 776461.1 570651.7 485778.6 910772.7 1082717 1083290.5 569122.8 1500574.4 1220340.4 1606119.5 916942.3 862854.3 1659848.5 1347827.5 579639 520024.8 975396.6 630171.9 554066.4 1505036.4 1026404.3 441892.1 1453021.7 1194536 1278630.7 760258.7 528665.4 945152.1 1499582.5 680496 942180.6 1011716.9 897401.5 1134211.9 1100909.1 1003998.7 1394056.7 1455636.9 821573 1229014.7 509546.6 1073517.8 562888.7 1398950.8 801831.5 598599.5 1541011.9 545932.4 754828.1 1490375.4 2130876.9 1489525.1 1132307.5 784484.3 683314.6 843572.3 1426283 940515.8 940485 1304006.6 1712213.3 748243.6 422230.3 973776.1 1127043.3 2016239.4 1017477.1 1359452.8 1318714.3 934520.2 1462137.8 1642723.1 560214.8 1089525.4 1403077.1 1101483.8 616572.7 883121 1275753.1 1498365.5 663947.7 938376.7 742504.2 864613.2 532741.6 839802.7 587753.3 1166242.7 1100292.3 402175.2 948401.5 1623499.2 1254356.5 1358546.9 1398616 942559.8 890480.4 1494830.2 860939.6 732668.9 1332304.3 627497.7 724241.6 939999.4 826665.3 505976.9 905093.5 434824.9 644706.6 1016789.6 190120.8 174.0762_105.8 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 174.0762 105.8 3;3;3 174.1126_107.8 1891337 1038074 783846 671988.6 606157.9 617518.8 340199.9 627046.5 1051055 519735.7 938470.9 1220660.2 790126.9 817443 358823.3 816245.7 780567.2 623729.2 486704.9 387765.8 457209.1 549462.9 661838.6 653085.8 316167.7 167154.7 267086.6 591260.2 639765 372732.1 1033697.6 537353.1 501892.4 767829.3 465718.4 392594.9 426893.6 533306.3 605708.2 723697.7 502138.3 461968.1 562127.6 527263.5 1220542.5 518127.3 509129.9 547489.8 676714.4 306355.9 557407.6 897657 62182 58309.1 568223.1 599149.3 406295.9 404184.1 484455.8 427676 296820.8 1119283.1 885823.3 629362.5 492576.1 438741.4 1162067.5 834391.2 1027986.6 1136308.5 537253.6 1166952.8 569544.4 833342.9 410542 0 491948.6 666259.8 266089.9 670463.9 608119.1 626059.1 529337.6 861141.4 314373.3 742944.8 599475.6 1003197.8 723463.8 637937.9 755177.7 1085247.7 292536.9 712657.4 259955.5 1279923.8 472454.3 425436.4 549710.4 430301.8 763980.5 979023.1 1135206.5 1180781.9 650588.6 489037.6 318424.8 502756.5 283617.6 590986.3 1496952.7 407417.3 551215.9 1340391.8 827665.6 794976.2 943401.1 376383.9 561006.9 455004.7 625209.7 607754 490795.9 780260.7 243369.6 304940.1 342629.1 562563.8 572950.7 469288 739978 648530.7 360861 348969 665025.5 457722 670145.1 887104.7 331593.4 682300.4 364676 661379.8 557999.3 616951.2 687391.3 752955.7 882378.7 1485982.6 509925.7 694651.3 235929 209353.1 469949.5 558048.2 1056079.6 334334.2 781539.2 1107566.7 1563859 1314517.3 807118.5 806744.8 535143.7 903019.2 796476 1123806.5 672561.5 605040.8 524752.2 507001.2 494121.4 467731.3 526181.1 175241.5 698686.8 1235623.5 1071813.5 733700.8 270318 802387.7 309297.7 446145.6 664133.9 647072.3 826179.9 767403.4 530359 744448.6 391158.9 584115.1 768555.9 869322.3 394306.7 906973.3 481572.1 443747 611586.2 569082.9 1093510.5 1195841 1049405.9 1407541.2 623241.7 957538.1 849121.9 216990.7 471985.2 830711.2 985528.1 212077.5 393895.6 501991.4 673828.4 410215.1 838782.1 417253.4 445919.9 1067621.8 522296.8 578286.6 580530.8 493628.6 1030402.3 719818.7 1172158.4 561233.4 1088208.9 1040030 650111.9 785934.4 660473.1 577817.7 455881 1114810.2 320982.8 624733 226297.6 430328.3 636391.7 513889.6 818243 393770.2 726664.8 128356.7 543913.9 770439.6 422656.6 174.1126_107.8 C02710;C10173 N-Acetyl-L-leucine;Swainsonine M+H;M+H Multiple InChIKey=WXNXCEHXYPACJF-ZETCQYMHSA-N;NA 174.1126 107.8 3;3 174.1126_214.1 489852.3 1329645.1 538828 606122.1 454491 823177.7 399334.7 807622.1 1178864.8 1182187.2 496933.6 743488.8 842240.8 560532.5 526730.7 537538.1 833884.3 584292.4 518187 609490.3 358091 975060.5 1273670.3 567145.2 1247766.4 845737 1035878.6 617587.3 369860.4 1368131.3 630017.6 382576.3 669290 870850.8 545876.1 1291642 931036.8 388246.9 882223.1 781264 748825.1 853488.7 918681.2 951726 521960.5 560907.4 1020529.6 1188060.4 1455408.7 717865.8 472916.5 382299.5 157401.8 962693.5 789071.4 559413.4 687761.9 411227.4 564523.8 689219.3 790475.9 757741.2 843654.1 658573.1 491869.3 669311.9 672697.5 356903 541724.5 1092322.4 1612252.6 650155.1 873022.4 787211.9 1108918.3 1212763.4 370896.1 652801.1 1058561.9 1143313.7 1078202.1 927472.3 1191824.9 744390.9 475746.9 1087814.2 997525.4 814179.6 518915.8 697143.1 1181394.1 1199210 735115.7 966211.5 521451.4 711385.8 380384.1 438831.6 1456209.9 650374.3 1359075.3 1053330.7 1447640.2 968558.3 615294 522063.5 758816.1 772393.7 585612 1078666.3 1307636.5 1064973 423760.4 610877 1128028.3 1379812.7 712893 665266.9 665008 596343.1 198955.3 846354.5 633932 1079854.2 296707.8 729626.2 679779.4 688971.3 682603.6 732032.1 686842.5 270383 476380.3 620995.2 288863.9 1012947 724106.2 1074199.8 513073.4 492166.3 657168.5 676264.1 736506.6 803235.7 901046.9 856927.8 836663.8 877849.6 1188122.9 489769.5 743194.3 400380.9 486483.8 1023840.7 1054224.6 507829.6 850168.8 731883.8 1277771.3 376061 1087297 858897.8 443315.9 980971.4 941433.1 760847.8 413304.4 591575.2 602787.6 941951.9 1202027.1 760410.9 1536806.8 381945.2 662841.9 479049.7 460745.9 571088 752632.1 1319206.7 476787 902722.7 572317.5 782876.5 973724.7 737342 716943.8 661356 644372.2 1291094.8 604664.3 1029503.2 457966.3 755151.8 1451040.7 358613.3 652052.6 1051115.1 1247463 1205351.5 506624.5 1340162.4 384504 944849.3 1271845.6 595099.3 935990.8 510747.8 738758.4 1054006.5 399105.6 650449.9 931984.5 473885.2 1055159 753115.4 1352682.7 546497.7 903589 711913.8 772414 846627.3 1348815.8 970045 562046.3 559834.9 855309.8 619501.8 1749634.8 725430.2 559217.4 769156.3 681749.3 928887.3 813543.2 707969.9 758127.8 718777.3 763711.3 1332991.9 619632.9 453427.1 545850.3 643953.1 427791.4 383702.5 619571.1 174.1126_214.1 C02710;C10173 N-Acetyl-L-leucine;Swainsonine M+H;M+H Multiple InChIKey=WXNXCEHXYPACJF-ZETCQYMHSA-N;NA 174.1126 214.1 3;3 174.1238_42.8 0 3413100.9 0 0 0 0 0 4213682.6 0 0 25077899.4 0 4644300.6 3762353.1 5333090.1 0 2522785.3 4463562.5 12387489.6 3253036.4 0 3921275.4 0 8351105.3 5763941.7 4225741.7 0 8332172.7 3654773 26505797.1 9548493.5 2686472.5 35612591.4 6488108.5 5891934.9 31199163.4 9463429 9236606.4 2822116.3 4604738.7 0 0 4292125.1 6475526.8 0 9793980.1 5586243.5 6422569 5653531.8 0 5139127.1 3420851.4 6032598.6 3514761.4 0 9462675.4 3454071.2 3565085.6 3156639.4 4676244.7 21521661.6 32391204.7 15304369.3 3450523.9 16853032.7 0 11638120.6 2799492.7 7181996.4 668004.4 23179723.2 4921144.8 1648341.9 2934341.1 6050508.9 3774497.5 5598779.9 8740046.5 22012858.2 11661393.7 26235430.1 2276620 4933851.6 3295278.1 4055819.6 21223494.7 1523906.6 640114.2 9819195.8 1858646.9 995892.7 17545189.5 7553353.9 1228028.4 701034.4 18286550.3 6572718.7 1443477.4 1862546.5 5064469.1 3171366 3547498.4 2488029.6 5663373.6 1608311.2 3835597.3 1580245.7 13771555.9 6911769.1 756878.6 9958188.9 2896364.8 19557517.7 2843172.5 41272690.4 2438898.8 23139868.1 25051602.4 17417818.5 6535136 15852455.3 24279351.9 4824187.8 4297264.3 4478930.6 11235026.5 1109100.1 4297569.3 15134173.6 3045720.4 5847509.7 11097420.8 10981915.7 2141365.1 3759546 18415417 1667362.7 0 4430215.6 10632455.2 6389056.8 1801834.1 10141291.1 3745188.5 10719189.5 11188150.3 4466358.3 2527726.4 4754069.3 2300897.8 9320969.1 0 9761190.1 10804944.7 171566.4 1394121.2 5354449.6 5246724.1 1727438.6 18549661.7 1851376.2 0 6541868 2567509.5 19527531.3 4327387.7 6772748.2 9419208 24622603 3714150.5 5831002 176876.1 4090452.9 6277416.7 0 9728161.5 15376722.9 23273675.5 4641045.1 22866468.3 9718785.5 1184719.6 14427076.5 2130822.6 16692166.6 0 6999716.2 929852.4 9933368.8 3995140 10736293.5 1988190.1 5558717.3 33084982.1 11222254.2 14882944 2675674 0 3330656.4 1872413 4285702.5 0 5375771.2 4152514 6488459.2 1822940.7 1940708.4 8333727.6 3903068.8 40576669.9 12614797.7 16390376.2 4971335.8 12925415.3 18172044.8 3630043.3 10512358.8 2675178.7 1927908.5 8974446.6 493253.3 4010491.1 4808349.9 0 16193810 24236744.8 6261902.3 16645438.9 2400692.4 3148618.2 3742854.4 5367834 2946155.6 4815806.4 3209362.5 4430784.2 6070261.4 10942593 28472112.1 4951562.4 22099916.4 10072148.2 5671292.9 2714860 12230346.8 2433425.6 3450539.1 174.1238_42.8 C08288 Indospicine;L-Indospicine M+H Unique NA 174.1238 42.8 3 174.149_28.7 2499508.5 1898924.7 0 1510492.9 10126982.9 5837367.2 48327314.6 4330627.6 8994788.1 42857694.8 3995382.1 4565276.2 4455683.2 5415014.9 6681668.6 14657508.8 9843177.6 12528906.5 9775370 4592624.5 45079942.6 8888397 44556035.8 5459543.7 8040146.1 2136080.8 0 2062018.9 8054991.4 6955305.4 12491417.7 8634084.5 14212535.2 31626678.2 1049423.9 7573858.1 7560607.2 4845455.2 1894438 7356253.6 10257874.4 7292921.5 7218020.2 10458963.8 42402180 6658770.9 14893419.9 2145946.4 1901316.9 2779246.5 2208364.3 2016699.8 0 0 33972221 16218918.4 11660671.7 14577344 895848.4 5067140.8 11561717 31701437.2 3574839.7 21784697.8 1648370.4 40381269.7 14292174.4 15515018.8 5414339.8 6187908.3 29179601.7 20941170.1 4381059.1 7404828.4 331566 0 2589441.5 18883456.1 6483355.3 5380970.3 1706890.7 17941255.3 0 600933.6 11797984.2 14241096.3 18012373.9 1864303.3 6860316.8 34966428.4 10879025.8 6842814.1 12925610.2 0 5372708.4 10507353.9 7062091.2 1605526 1517926.9 2091012.8 3636831.9 2481080.9 1940129.9 6186098.9 20185105 18611682.2 7469975.4 8887623.2 10959578.6 14263108.4 10067985.2 10610641.9 20613837.9 9848583.7 3006985.9 5742762.7 15311286.2 5771478.5 13482177.9 22237236.5 9183307.6 9573513.6 1631945.1 1531185 6097911.3 65918149.5 564160.9 2549915.1 7156039.5 13328575 6687112 2693186.5 8381173.5 20213445.6 7675380.3 2770167.9 4313867.5 558930.9 25155210.4 14563365.9 4745808.2 9450376.7 11377616.9 4674415 4147040 58270675.9 1383098.8 517156.2 2973586 1632874.4 0 363405.4 26635348.5 590228.9 0 11960698.3 22126565.6 12860161.3 2371673.5 11532547.1 12568484.3 12338322 0 22424561.8 304912.8 40065671.5 12860470.6 1369994.8 15781867.9 21885233.2 1832571.2 886908.6 11016501.4 1998182.2 0 15138100.3 8399171.6 9062636.9 10456925.6 4613828.1 30140650.2 36043746.7 5331722.9 1202366.1 722613 32036366.3 0 5705506.6 1903565.8 13779062 28100232.1 33675137 11497168.7 5222067.2 3669920.9 4580112.1 5421973 1699755.1 4380880.1 2687918.9 2247919.3 2031485 8869961.7 2420061.3 2352630 10511512.8 24829656 3033118.5 3732198.9 16904810.6 62490853.4 62340302.8 17810040.6 9080836.8 20526699.1 16530731.8 3492276 13357928.6 8914531 3325434.4 4504860.5 16212825.1 2470940.4 3211784.1 7772792.4 8938344.7 8342320.1 7204698.1 2562854.8 13745931.5 16705534.8 25261693.6 6276260 3874426.8 4060865.5 19885233 12721022.4 10715201.1 25234932.7 4403524.8 11067509.6 8965515.7 3741283.5 2902929.4 2765992.5 2605456.4 3390945.6 174.149_28.7 C19356 1-tert-Butoxy-2-propanol;1-(11-Dimethylethoxy)-2-propanol;Propylene glycol mono-t-buthyl ether M+ACN+H Unique NA 174.149 28.7 4 174.1853_25.5 29971751.1 67768738.6 37695858.3 33673152.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43041831.7 39462797.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 32557026.4 35754826.6 86696979.4 67434670 36795989.5 37451809.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37426233.2 38646816.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5619817.9 0 0 0 0 39602498.9 34770466.8 77285499.6 73593015.9 36143563.2 37836272 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36230055.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34218533.5 35492479.8 73497380.7 74366801.2 30488459.7 32945974.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31876971.9 30553907.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40438771 43456406.8 82865331.1 78388849 35985690.1 36505781.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36114163.4 35356685.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 46008762.4 38599860 83631264.2 27038330.9 174.1853_25.5 C00400;C00553;C09849;C11386;C12307 (-)-Menthol;L-Menthol;()-Neomenthol;beta-Citronellol;(R)-()-Citronellol;(-)-Citronellol;Decanal;1-Decanal M+NH4;M+NH4;M+NH4;M+NH4;M+NH4 Multiple InChIKey=NOOLISFMXDJSKH-KXUCPTDWSA-N;InChIKey=NOOLISFMXDJSKH-UTLUCORTSA-N;InChIKey=QMVPMAAFGQKVCJ-SNVBAGLBSA-N;InChIKey=QMVPMAAFGQKVCJ-JTQLQIEISA-N;InChIKey=KSMVZQYAVGTKIV-UHFFFAOYSA-N 174.1853 25.5 4;4;4;4;4 174.5007_112.3 1257115.3 1029601.7 1185978.4 742894.4 984357.8 1360879.3 822654.9 1480948.8 793410.6 539462 1133117.6 623198.2 1171414.7 839075.4 2058592.8 629432.3 757186.5 0 0 767456.6 895112.9 0 547862.3 0 0 0 0 0 0 0 534427.2 4598055.9 0 872543.2 0 1176595.2 1493984.2 1118369.5 761567.8 1216333.2 2024602.4 0 0 980287 1298309 665688.9 986910.3 642041.4 0 0 0 0 0 0 0 0 1303983.3 3055656.9 0 1805897.7 0 0 0 1170032.3 2272346 0 0 2631066 0 568539.2 0 652524.4 1606512.7 0 0 454663.5 0 0 1698610.5 0 0 0 0 2336099.5 988877.4 997185.6 579939.4 676149.6 0 1132848.6 0 977410.6 945563.7 0 0 318899.1 981419.9 0 0 0 0 0 0 0 0 2542444.2 0 176753.5 1063490.8 2136904.1 0 0 787228.7 0 366133.6 1650215.5 1229182.3 1778372.1 0 1616389.5 0 1637384.3 899394.6 0 563151.2 1321110.4 1146618.2 0 0 284154.8 0 0 541143.5 0 462749.4 0 0 1854021.1 666511.2 891271.9 1714573.9 272047.1 0 0 0 0 0 0 902222.5 0 0 0 0 0 0 0 476782.8 2015263.1 1489801.8 823272.2 251645.7 392854.6 1809440.4 0 0 445926.4 2180099.2 513272.3 0 360730.3 715720.1 1308002.5 1574416.8 0 0 1424482.3 1310769.6 586125.5 0 530851.8 0 2222783.4 0 0 0 0 0 292030.4 1146941.2 0 0 411905 616787.1 1879824 2023221.5 0 0 0 0 0 0 0 0 0 0 1341491.9 1086471.7 616142 0 1296409 0 0 2376759.2 1304135.4 1136231.5 0 2120739.5 0 1367972.8 1484673.6 0 0 0 0 0 0 0 0 237307.6 472799.4 0 706349.3 0 2577720.3 331044.6 1082036.4 743704.8 361829.6 0 1540403.2 527311.6 0 1184736.9 2710448.6 0 0 0 174.5007_112.3 - - - - - 174.5007 112.3 4 174.5624_100 26924198.3 5327862.1 12256701.7 10206434.8 19200563.4 12194941.6 7081058.8 13693936.8 13204116.8 8974672.4 12110439.2 6874234.3 21703848.8 10591453.9 13826902.1 11270598.6 11915339.4 11898649.7 10617519.5 11699116.5 12767683.5 14562175.7 7665697 7113600.4 14807369.3 9041043.3 6149694.1 16429571.5 16428942.3 14277600.1 15056586.9 15582856.9 14210193.1 12472065.2 7566604.2 14918378.6 12172738.9 13031946.8 9565622.8 14275138 18879793.2 12620917.9 15569909.9 21707959.7 22867086.4 19523664.5 26994827.9 26184483.4 6791411.5 6340170.4 7236943.7 5247962.7 3591716.9 2704756.3 8071918.6 19523780.8 19737582.8 15081658.2 18680630.3 16272326.5 8213743.9 8025128.4 12878368.2 9144741.4 19874668.7 24131255.1 9143420.4 16907320 15857504.3 16208831.9 14900989 14027679.4 11833498.1 14323973.1 9322280.4 9203316.6 19146477.4 20158064.9 19577040.3 21259506.7 19725100.9 21560624.1 24659785.4 19200479.2 14381819 16438444.1 12363335.6 12116638.7 12570148.8 11525869 11995912.2 9143084.6 15895073.3 13312108 7057210.7 11016513.2 10496186.9 14422082.4 8501662.3 8130163.1 4782109.7 4222047.2 10060869.1 7355002 21132210.8 13119919.2 16291741.1 16469083.4 14977790.3 13831503.8 13839394.1 16201628.8 18892990.8 20004862.1 16849627 15514046.6 13815923.9 10936125.7 9626279.5 10000479.9 15638222.6 11277434.1 9478413 9849093.8 17927805.9 16113191.3 15466353.8 14754984.3 7318741.5 8846447.9 12366110.5 12933796.4 14142027.7 13076245.7 15695476.3 6858343.5 9408426.7 1438672.2 9347416.9 28769677.6 17933600.8 8389919.9 21530641.1 13203036.3 13845653.1 14483474.2 18828647.6 23388312.9 2998085.4 22789041.3 7624986.5 7652069.4 5102129.1 9515943.7 20323815.9 4349542 9329575.3 15023947.5 22293877.2 8543591.1 19370272.6 12299707 13951069.3 9627779.7 11060630.2 12651400 16701727.5 15085296.2 6144384 15136775.7 11679088.1 12226075.4 1912836.1 21502911.1 5504307 16295461.3 20430754.6 11695956 16525102.4 14991012.2 18947699.4 11438294.4 10012455 19044617.9 18478349.6 16272562.4 13094136.3 13750820.5 16385372.2 14134382.5 12748942.1 14073370.7 17615806.7 16458028.6 15724466.9 15040745 7339282.7 6376160.1 8174521.8 28809336.6 8196237.4 10524258.3 12848235.7 9739470.7 9252475.8 17400965.4 19397147.1 10745679.2 11444598.4 21016085.9 6899455.6 17649965.6 11770774.8 20958426.2 12266733.5 16284282.8 14205712.9 13267862.6 16770992 15823363.1 10303830 14191592.3 11286566.2 905488 17406884.5 16108615.5 16573966.7 15101905.9 19946233.2 14819505.6 12825950 13484729.1 21025394.6 15613121 613257.1 10688218.5 12283552.6 6366672.2 11293693.3 12826303.9 10693781 6943948.2 13141912.6 14820742 12082473.6 13060043.2 4788345.7 174.5624_100 C18890;C19065 Pyriminobac;Profluralin M+2H;M+2H Multiple NA;NA 174.5624 100 4;4 174.8488_59 1533429.4 5572055.1 4365790.2 4560107.1 1686186.4 3711254.7 1410086.9 3290718 2252105.7 2258862.3 2466397.9 1931098.6 2529074.2 8377575 2794094.6 3363909.1 3643866.1 4679916.8 1269427.7 1797377.8 2772169.9 2948709.6 3622492 1118879.6 4657434.7 4324925.7 4273701 1091696.1 2525753.3 4983374.7 2020615.7 2474689.8 3716597.6 1481386.1 2411965.6 840712.5 2051687.3 856547.2 1202040.8 1545245.6 0 3520473.7 748015.2 4297910 1734072.5 2183822.2 1863306.5 1206861.4 4072348.1 4122690.5 4318413 3728029.5 3457592.5 3344112.3 0 2814415.1 1768366.7 1309234.7 719572.8 1166258.7 3009026.9 3454963.4 7573258.5 0 6315085.5 3065801.7 4607997.1 2491552.4 747016.6 2528373 5739273.6 1840126 3735414.6 1785990.6 3288056.8 3278818 0 4074341.3 2576958.3 2545394.7 2503769.1 2152918.5 4767205.4 1350644.9 1159671.6 2735431.1 1788894.7 1827470.6 2609605.4 1019071.1 6093283.5 3973997.6 1593944.7 1031257.3 1861971.9 1199372.9 2648335.1 3776043.2 3387778 3894267.7 5202886.5 4558261.1 4520398 3280316.1 3558787.8 3601812.2 1840271.7 2195478.6 4709081 1848711.7 646100.4 1581394.8 1896320.9 2284375.1 441076.4 1786822.6 2420443.8 3246962.8 5132357.8 1181580.6 3021739.8 2062210.7 1601969.2 4549030 2918613.1 894487.6 2160551.7 2482714.3 4530506.3 4469416 4203708 588205.7 1776530.6 2139584.9 1726642.3 2395603 2861777 0 1425250.7 2387277.2 6551675.1 1074996 1486405.6 1030753.4 2463962.9 2358371.2 4320234.1 3979619.3 4562750 3978444.7 4150775.9 4724771.7 7543221.7 3142272.2 2104744.3 1959309.8 643338.2 3109634.6 1147874.5 931067.6 1112777.6 2122807.6 1051825.1 3043983.4 2276154.2 1554131.2 2998356.1 2500857.6 4372498.7 2101321.1 3311199.8 0 0 4060981.9 4960192.6 0 4454475.5 2585390.4 5255131.2 2895716.9 2229330.8 2109188.1 2125487.4 2979864.2 1103269.5 3138325 5124356.8 1054652 2478396.8 1378041.8 666944.2 2008689.7 0 1699952.7 1352104 0 4493544 4141436.6 4335954.2 4711405.4 4238077.6 3569605.2 2033887.4 3978736.6 1856315 4358049.5 4519350.4 2295562.1 2526539.9 0 6121947.8 7687452.2 2666973.6 4157602.6 3094495.9 1541120.3 2213774.7 0 977455.5 1550418.3 1549089.7 1033405.3 3636792.8 3807341.3 0 3410554 1862926.9 1396223.2 2714919.7 4927150.4 1081972.1 1806289.1 1236807.2 2060923.8 0 1557995.1 3228592.4 4791869.2 1656935 1121661.3 2857308.7 996863.6 2057371.5 3823038.9 4770705.2 4069221.2 1607211.6 174.8488_59 - - - - - 174.8488 59 4 174.9381_59.6 8672196.6 28233912.8 18550001.1 18349183.8 8111295.1 6780576.1 7568804.5 8034098.2 7671561.7 7778253.9 7791888 7485007.1 6602435.6 8367971.5 7438923.9 6622859.2 10164646.4 7883036.6 8379346.2 8151203.2 8293681.3 8096147.2 7085405.5 7403307.1 8945088.6 19426298.6 18584795.6 12554012.6 9103230.2 8288189 9009214.8 8090296.5 9202940.2 7315233.3 9701024 12818223.6 9282693 14555531.8 9134631 6867147.3 6981757.6 8064885.7 9794709.6 6932592.9 8687401 12769947.4 8343695 8652227 19621500.6 20275509.8 22678892 24780647.3 19179389 21740358.7 8281955.1 8123424.4 8511156.6 8373218.3 7112951.4 7765853.1 8753790.5 6833909.1 8384431.3 7198634.7 7402234.9 9562855.2 8077488 8744478.2 7362451.9 8659179.3 6901582.4 9749666.5 7734195.2 7094567.9 20944976.6 21137311.2 9853922.4 8337853.2 8490609.9 7921721.6 8013963.6 7075841.6 9115636 10142855.1 6964573.9 8706732.2 8816838.2 7339963 9225544.2 10191784.4 7373337.9 7817557 13990374.2 6704481.9 7257993.4 9190675.6 11249116.8 17717880.3 18021211.1 24009709.2 24102956.9 20501863 18092146.6 11133117.3 6866752.1 7604541.9 8672782 9490714 7891710.5 7456494.6 7973520.6 7617660.3 9539615.5 8972939.4 7592861.9 8107679.9 8054626.2 7250754.6 8967558.6 8077347.3 7447362.7 8767171.8 6877230.6 19743413.2 9040836.5 9038737.1 9545560.6 8516272.1 7958620.3 9973654 7904552.7 9329509 11256111.3 9692634.3 8414144 13747536.3 8881992.5 4737628.9 8511336.7 7486292.1 9384549.7 8517228.5 9060849.6 8983326.1 12534552.4 10173831.4 18175416.3 21092239.4 28858775.7 25684091.3 24033129.9 16561290.1 8837345.5 8463001.1 8197162.5 6834891.8 6956971.5 7723666.7 11207558.3 7524862.9 7574509 8179640.2 6858962.7 7569826.2 7401673.4 10951900.2 9006845.6 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2520758.9 0 6148534 856636.4 0 1662918.1 5285536.6 3326027.3 546207.5 1433863 7210058.3 0 1004947.6 29656243.2 2056036.2 7005743.2 3764007.2 0 7840503.5 2285574.1 6848770.6 5416890 1486391.2 5446214.8 5173879.2 0 7344089.3 4052155.9 0 5408836.7 0 0 2654084.1 2901957.4 4731953.2 4335475.3 8250351.8 6055773.6 5774127.3 9708103.4 3684565.6 2373679.6 7548769.5 11530114 15293041.3 2022983.7 3901962.4 2430458.1 454055.3 3946825.2 3787946 1265740.3 0 5432457.1 560584.1 2308172.8 4540493.7 2859179.7 3400385 2897255.1 3916973.5 8832336.9 2152522.1 5393493.3 0 2001432.6 4279155.1 0 563001.1 4855436.7 1859028.1 0 0 1940728.8 0 116369.6 0 4852920.9 0 0 2525412.7 2571002.6 2940204.7 2322660.8 2659707.2 2660588.9 3071825 4181219 3818050.6 2449579.4 2534826.5 6277437 3573702.1 940161.4 3687153.4 3075492.1 2606510.2 5227544 2362459.5 2470208.1 3146018.1 2391058.6 2210469.1 2913138.6 1915204.6 15697644.3 4197572.4 1776775 1772613 3159919.3 3398707.9 2953178.5 3768853 2100322 2832158.3 5163882 41761101.9 3460001.6 2435253.3 5185812.7 2369812 3912358.9 3112794.4 3514297.5 2607804.3 2557904.3 2443323.2 0 5173086.9 2614561.5 0 6553794.9 0 13113780.4 1962989.9 360226.3 1254135.2 5504090.1 0 2829766.3 9607619.8 3529754 808839.6 5653475.3 6316887.7 0 0 0 10583347.4 1057635.8 10456719.5 1080247.6 0 0 2341040.9 586206.8 7012832.8 12271256.2 1972890.4 2024131.7 8863805.6 2715202.3 747854.6 0 4066530.4 4066964.7 1758714 8542480.6 4038490.2 6500614 1867325.9 9444980.5 4038182.5 10055648.6 3403838.6 7217138.9 3617376.1 1161345 3886918.5 2402628.3 2706391.1 2589103.9 3124189.7 3816023.8 3642853.9 4443804.6 4870804.6 3879979.7 2288870.8 0 3331561.2 3587222.9 3207653.6 3034858.6 0 3984940.1 3889961.9 2410997.1 2461732.1 2758606 2913506.6 2413835.8 2006130.8 2581361.3 0 0 0 3780114.1 3214520.6 0 3495831.6 3167623.2 2009742 42461279.1 2488641.9 2725548.7 2936331 3444926 3437009.3 3219329.7 3487039 2896222.2 2916671.7 3381943.8 2502362 2435358.1 175.0342_65.9 C19521 Semicarbazide hydrochloride M+ACN+Na Unique NA 175.0342 65.9 4 175.0646_98.5 664205.7 5563344.8 7497502.7 7511116.6 1861768.9 1821005.2 1534382.5 2156446.7 3340556 3720844.1 2020890.5 2241273.9 1771745.2 1354219.7 2562728.5 770294.3 2941948.8 3876815.8 1535873.2 3412169.3 2859565.4 1306168.4 3578834.4 3405301.8 1339852.8 8957171.9 5476124.9 933062.4 2867679.1 2094916.3 2192821.7 1367135.2 2250197.4 2482499.6 0 2235365.3 2271499.6 1598911.1 2772172.1 0 2457502.3 1281654.2 2620755.3 2665552.6 2797109.8 4903074.8 3808912.2 2844322.1 8532210.6 2859985.3 2420799.1 7561177.4 12066906.3 10200136 2311775.3 2351319.6 2959713.8 2758004.8 2935964.1 5121141.9 2663658.2 2446809.7 3129778.7 3127060.1 3386342.3 2827620.3 2782517.8 2518398 2186646.8 2743632.3 1953843.9 1536006.5 1744013.2 0 3224080.6 4648811.8 2315447.9 1952443.7 0 1855813.3 1975180.9 2556436.7 0 2448637.8 2217209.6 1996034.6 2122453.3 1966986.4 0 1422319.9 3729971.7 1860273.4 1791632.3 1837954.9 1843717.4 0 1354247.1 2346236.6 0 2547712.7 1837597 0 0 0 0 0 0 1817940.4 2255222.3 2159008.3 2936946 2770327.2 2819953.8 2834178 3036627.8 2558552.3 2324279.7 2105597.7 2334887.7 2283940.1 2391760.5 2809375.6 2703137.6 6141405.3 1925091.3 1991899.1 2339990.4 2738465.7 2733472.8 3100273.9 1453527.7 2700890.2 2410086.3 1973195.4 1943838.1 3998370.3 2096277.3 2805660.1 1940592.8 2881870.9 2943268.3 2660669.7 3719821.7 2621340.5 3455993.2 3549120.8 6772325.4 9055956.6 13262290.6 11798857.9 2473662.5 309157.2 1512469.2 1696297.9 2408718.9 1872482.2 1303623.5 3050275.2 2064459.8 2035349.2 2193109.2 2559544.9 1928075.8 2467451.3 1109748.3 3814038.4 3127555.7 1586042.9 3951499.8 2917862.4 2797507.4 3715315.6 2325855.2 5469823.4 1975581.7 3074952 1478136.9 3567337.9 2725468.3 3701411.6 2962789.6 3586784.9 2447239.2 2990411.2 3035596.1 2722275.5 1797473.5 2030624.1 3742513.8 451336.2 1609316.5 3340295.9 2829053.5 4426803.3 2810415.4 2925323.3 8230251.1 2619003.4 5009474.9 7937784.3 7748028.3 7780107.8 4004478.5 2655112.8 3323792.5 2328659.5 2504794.1 3202116.6 2289275 3031288.3 3424065.8 2292472.6 0 2798329.8 3312901.5 2992804.2 3146362.9 2522974.9 2530643.1 2704283 2970513.7 2436083.9 3276263.1 8711307.9 1629393.3 0 0 0 1122493.7 1987287.5 873776.4 0 1910706.1 3165619.8 77644.2 1313626.7 1394987.9 0 0 1282042.8 1331115.8 0 1172055.3 907683.9 2453034.2 3183956.7 0 175.0646_98.5 C01169;C06611;C06612;C11010;C11013;C11014;C12089;C14449;C14796;C14797;C14798 S-Succinyldihydrolipoamide;trans-3-Chloro-2-propene-1-ol;trans-3-Chloroallyl alcohol;cis-3-Chloro-2-propene-1-ol;cis-3-Chloroallyl alcohol;2-Fluoroaniline;o-Fluoroaniline;3-Fluoroaniline;m-Fluoroaniline;4-Fluoroaniline;p-Fluoroaniline;NAC-Diketide;Epichlorohydrin;1-Chloro-23-epoxypropane;(1R)-Hydroxy-(2R)-N-acetyl-L-cysteinyl-12-dihydronaphthalene;(1R)-N-Acetyl-L-cysteinyl-(2R)-hydroxy-12-dihydronaphthalene;(1S)-Hydroxy-(2S)-N-acetyl-L-cysteinyl-12-dihydronaphthalene M+ACN+2H;M+2ACN+H;M+2ACN+H;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+2H;M+2ACN+H;M+ACN+2H;M+ACN+2H;M+ACN+2H Multiple InChIKey=RJCJWONCSKSHES-SECBINFHSA-N;NA;NA;NA;NA;NA;NA;InChIKey=BRLQWZUYTZBJKN-UHFFFAOYNA-N;NA;NA;NA 175.0646 98.5 4;4;4;4;4;4;4;4;4;4;4 175.0772_65.7 3547303.7 3946802 0 3749664.8 3468058 4024405 6396237.6 3706338.6 5107825.3 15255557.5 4912521.7 4138681 3659098.8 4119492.6 3437523.7 3206172.7 3953592.5 0 4426456.7 3963149.7 15197037.9 3952052.5 3801489.6 4347143.6 4110698.3 4039465.1 3972199.2 4012219.5 3933452.3 5216943.8 4185763.4 3655357.3 3664562.1 16592482.7 0 4547139.8 4302697.5 4612502.5 3883480.6 0 3337197.6 4049926.9 4111481.5 3778797 18053993.3 5280999 3853688.9 4944755.8 3573774.2 4132210.3 0 0 0 8756863 258202.1 2052710.7 3446569 11526474.4 971042.2 5012385.4 4486792 5913459.3 7116700.6 1740546.5 6549006.1 10900307 7140981.8 6337245.2 5824314.3 10722705.2 3562312.7 890490 2972448.5 5696523 7173021.1 10165834 4119949.7 6294010.5 8380200 7041021.2 3029775.4 5519467.7 8492109.9 1751731.2 2580346.2 9690491.8 3049858.1 4412382.9 4592173.1 1953729.9 1541286.6 3020020.1 0 6312281 2195531.4 5704375.1 5070933.7 1537528.5 3999697.5 0 6420045.7 5551458 6054871.4 10079151.7 12602821 11086992.2 8346396.3 4302150.4 7051532.3 12630496.7 6351763 6812841.9 7682368.3 3495061.3 8096997.3 1275095.1 4389212.2 3422685 1297719.8 4533188.2 1506440.3 5479815.3 3450917.3 4602942 8359072.8 808266 9807848 4321826.1 2798092.8 3199970.5 1562777.6 2873654.6 2200330.9 1438624.1 1255924.1 9345317.7 3047840.5 0 4455651.7 1468955.8 4121561.3 5287342.1 0 1516689 4205846.8 4600259 5790534.2 9564632.1 0 7945025.7 0 0 3645017.5 3726123 2586792.7 331510.6 3853124.2 5948810.9 1068340.6 3540299 3151879.9 0 3975520.8 3708084.1 3849405.1 0 4683685.5 5368591.2 6856254.2 6893943.6 6076468.5 3338884.7 0 2488532.4 0 3949645.6 13556190.4 7612864.2 8850178.3 7900304.7 2674744.9 3308584 5922743.9 5635990.7 7619667.7 1093137.4 6832594.5 10234393.4 0 6553116.1 6823899.5 5539284 4032631 7438867 3628005.5 4788287.7 5538304.8 0 5917993.5 0 5287938 4399850.1 0 3652692.3 7620549.5 9952392.6 3536403.4 5434972.5 5078258.1 2928540.9 6944477.4 7897860.4 7174820.2 9956846.9 10046054.2 14621622.2 8622230 7078755.7 7131936.4 7196211.1 4637504.5 7981485.5 7175100.7 4772617.6 5473117.3 3019081.9 6453715.7 0 3645028.6 3825598 916271.6 0 0 0 0 1344832 1423910.8 5182131 380382.5 1084692.4 0 1958718.5 3128820.8 703423.6 773047.2 3726674.8 2403255.5 175.0772_65.7 C02325;C02726;C07270;C07350;C10435;C10480;C10493;C10709;C12343;C14104;C16896;C17840;C20465 Sinapyl alcohol;Sinapoyl alcohol;Phosphoagmatine;Agmatine phosphate;Nizatidine;Phlorisovalerophenone;3-Methyl-1-(246-trihydroxyphenyl)butan-1-one;Carpacin;Myristicin;Sarisan;Multifidol;Isoshinanolone;cis-12-Dihydroxy-12-dihydro-7-hydroxymethylnaphthalene;Nakitriol;Dehydrozingerone;Coumaryl acetate M+H-2H2O;M+H-2H2O;M+H+NH4;M+H-2H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-2H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O Multiple InChIKey=LZFOPEXOUVTGJS-ONEGZZNKSA-N;NA;InChIKey=SGXXNSQHWDMGGP-IZZDOVSWSA-N;InChIKey=VSDWHZGJGWMIRN-UHFFFAOYSA-N;NA;InChIKey=BNWJOHGLIBDBOB-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA 175.0772 65.7 4;4;4;4;4;4;4;4;4;4;4;4;4 175.0877_29 0 0 0 0 0 2339614.2 0 3675568.4 0 0 0 0 0 4100247.7 608376.9 0 0 0 0 3156389.4 0 0 0 0 130979.2 0 96616.4 1141600 3062063.5 0 147773 371443.3 0 566852.2 0 814994.6 0 0 0 0 125890.4 0 0 2806043.8 0 0 627377.2 0 0 0 0 0 0 6791059.8 221416.9 0 0 2462320.1 0 0 0 596914.9 0 1081759.8 0 0 0 241384.7 0 0 2979285.2 0 0 0 0 1361041.9 0 0 2995126.6 0 1985782.3 262388.9 2782241.5 772266.8 257329.1 0 0 1801991.9 1944317.5 290015.1 0 0 1633073 0 945388 409695.9 1145633.9 231126.4 0 0 0 0 0 0 0 0 0 765475 0 0 0 0 0 0 0 0 0 68614.8 0 9745.2 2926281.9 1852527.9 0 0 0 0 58494.1 0 0 0 2821223.8 0 59125.8 1587813.2 2258695.9 382695.7 0 4535.8 0 3271611.2 0 0 2936979.7 1559036.3 0 0 0 0 0 0 0 0 79467.7 0 333082.8 0 111606 0 1462726.7 4454719.2 673283.6 0 0 0 914798.6 0 0 0 2920555.5 138513.3 0 2261865.6 0 0 0 139794 0 806190.1 0 0 0 2928286.5 1490136.7 0 2449608.5 0 300411.5 0 0 0 0 182764.3 3240801.2 4103245.8 1072078.9 0 112710.9 0 0 0 0 0 0 0 0 0 2127001.7 860433.1 2217602.9 4991388.3 0 0 0 0 1128948.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 734022.4 0 0 0 0 319547.5 0 67466.1 3344536.1 0 0 799444.7 2484063.6 62440.6 87501.2 2241345 0 3916742.2 175.0877_29 C02693;C02693;C02693 Edaravone;Indole-3-acetaldehyde oxime;Indole-3-acetaldoxime;3-Indoleacetaldoxime;(E)-Indol-3-ylacetaldoxime;(Indol-3-yl)acetamide;Indole-3-acetamide M+H;M+H;M+H Multiple InChIKey=ZOAMBXDOGPRZLP-UHFFFAOYSA-N;InChIKey=ZOAMBXDOGPRZLP-UHFFFAOYSA-N;InChIKey=ZOAMBXDOGPRZLP-UHFFFAOYSA-N 175.0877 29 1;1;1 175.1067_73.3 14690835.9 15734504.5 9791662.6 8170368.4 2682698 23933145.7 33587470.6 15875775.4 23228732.7 14656350 23466256.6 12434107.9 7429714.8 13761015.6 11908170.3 2143708.3 9915900 1825799.1 12858617.3 10101187.8 26126189.5 24515799.6 28344781.7 5858308 8432306.8 9362015.1 6857580.1 9671439 36686064 23351036.5 14491429.7 20563939.5 18551802.2 20371704.8 12158229.9 18842802.4 6070697.7 4142178.9 9646326.7 4805248.7 12575565.9 10994340.6 10854987.2 9272608 14939696.3 25189495.4 7883876.2 4900835.2 7338222.6 6517967.8 12656479.8 21953349.2 22021780.2 15299666.2 14788273.3 26639898.6 12658867.9 6693427.3 28667153.8 8508021.5 13528318.7 17460321.8 29844351.1 17510240.7 14428211.8 8251908.2 21647652.5 7042017 32767648.4 8498113.1 6506289.4 17539328.1 10416077.6 17194593 16937840.5 17090401.1 14518430.8 17392794.5 17600921.7 8336604 11563230.1 11286591.3 10956816.9 7929413.9 4910464.4 20519913.7 731421.5 4134945.2 5447764 2340069.2 8123059.6 6359689.4 4969282.1 7195348.4 13436855.2 20335093.2 23193704.1 10575373.6 5571093.8 19934223 14193105 7825538.7 7788455.9 22233128.5 14002823.1 10549997.4 12298884.4 12493509.5 12794563.3 15284543.8 16473402.8 16178757.8 15090449.1 21009604.5 9456610.7 14760133.9 17702113.7 9444461.8 11766517 19519774.4 9960848.4 13699744.9 11799740.5 8451279.2 6827348.1 5481992.3 16073756.3 11542256.1 6807755.3 9286868.1 11490160.2 49520240.3 8468138.6 16016030.2 11270810.2 50106456.8 9861392.7 10196686.5 21388984.5 14057687.5 13040743.1 14727796.2 11096572.8 6556597.9 13008797.2 10169744.6 16126795.8 13015887.3 22231137.3 13696806.3 10876674 1005383.8 18777179 9024543.8 5065533.6 1317006.6 598654.6 13967013.7 14291077.2 8946125.4 5403236.9 26277050.1 4955594.9 4388027 14259444.4 14966303 9646141.3 13128826.6 13230400.3 6814435 8739944 39218785.8 14616398.5 14184877.1 3089778.4 18092649.8 3661652.8 16686876.5 19140627.4 12684812.8 21771246 11026732.8 12895456.3 17013109.8 12541118.8 21414731.4 25600707.9 30904197.7 22809027.9 2796922.4 20141246 19250641.4 17629388.8 16049496.6 27234864.5 12045153.5 13984238.7 4708188.6 11187788.6 13379262.9 9488374.9 9366469.8 18364170.5 15415497.4 12026606.1 16882981.8 11824972.6 12888152.1 20731484.3 8589296.6 11930890.5 12105375.9 21654395.7 12946478.9 54697025.8 11045537.3 21616257.7 13164850.6 7249902.3 12421071.7 11896121.9 12758506.7 10352961.4 10802748.3 18232542 12123775.4 15922451.7 47677463.7 14963808.1 9502739.6 12471971.7 8480138.5 7361747.8 12700407.5 14289380.7 9637999.8 16600756.7 8176980.9 8692533.5 9759625.1 12486847.8 9991381.5 10825395.2 8734292.3 8290763.3 10536334.8 10724786.9 175.1067_73.3 C00437;C01047 N-Acetylornithine;N2-Acetyl-L-ornithine;N5-Ethyl-L-glutamine;L-Theanine M+H;M+H Multiple InChIKey=JRLGPAXAGHMNOL-LURJTMIESA-N;NA 175.1067 73.3 3;3 175.119_82.9 1688307350 1099029348 1279039646 1189433764 1021333633 1542568931 1541580282 1281010543 1526959077 1224501169 1408857702 1000078331 664762832 1110125467 987217800.5 867562885.6 1568430414 745358361 1556265044 1598601605 1158468288 1735279522 1457884918 1619037933 1165407785 1366269973 1410263107 241767140.3 2518850806 1774981497 1776004200 1536107304 1163484401 999306041.1 1777809529 1202259715 1358330062 1207479459 1705935720 768293176.8 876103672.6 1130617848 978755521 1541482988 1243206969 2150570656 1535666240 1809217065 1048696128 974000403.9 1371715628 1368994567 2063893796 2066117540 1039150876 1010839886 1426581831 1647579912 912467319.5 1348622686 1458369116 2135744091 1315033797 1111502488 1799781848 2212037618 1954452621 1478575729 1083746981 1776980011 1352015706 1084821907 1145581643 1919571447 1442684039 1463321516 1271913754 1780013569 1693825514 1724221813 1335685289 2058294387 2038338187 1032023017 1216793370 2058386505 1048388369 1204111278 1277340571 787562089.5 1204995481 807846882.1 384071126.7 1424437933 1273679444 1567336060 1186480487 994904244 994023629.3 1336298943 1511880510 1167348267 1099225842 2014858932 2209579134 1603673198 1632170903 1247995810 1524302837 2267550020 1809814698 1503758671 1731305392 1309253000 1731781751 1050419776 1403915225 1190879067 930026064.6 1228507877 844588294.2 1963938488 1236592633 1000112011 1394412994 684223399.7 1487112958 1330647811 785822030.2 1760841141 927948656.5 1104427002 1310017211 1172518369 921437967.1 983491540.3 1190190284 1780290945 1404276737 1145482125 1278493600 1044951151 921010712.9 936645291.4 1235643336 1381502836 1650240772 1658827465 2573620273 1390437811 2147544324 348017056.6 814723922.8 704090146.1 1225407320 636322723.6 1247822403 1234695657 898091054.7 1641322593 1245948902 1192279234 879936708.9 1171654046 988323619.5 1403951443 1021816040 1146407371 1671124582 1639811082 1489006968 1579080710 1117893593 2202726911 513499702.3 1387948497 1470896230 1939770769 1905446209 1960096722 1920931082 961064963.3 1180584106 1409506449 1705556563 1289313373 1590789869 1375559897 1380533494 1039795814 1303295983 1331805273 1225269111 1750446660 1279526964 1464271470 1404062479 730906514.7 1204777563 1293998443 1123408872 1077620207 1604319838 1470351497 1574021622 1497289142 1436850299 1989466719 1906682884 883669512.4 1373397562 1496602320 1692849326 2186587234 2013479048 1931960600 1704504384 971129384 1192005571 1395530201 1463307929 1551235831 1777927708 1523002013 1300170955 1711828458 1869671159 1585583405 1193891860 1143331098 891657665.2 416460554.3 929011191 952319935.1 1623857951 1245132941 875416604.1 1417093261 833269636 1225823812 965246143.7 1455708116 1064355498 757788790.6 749191473.6 680564468.3 1171967792 175.119_82.9 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 175.119 82.9 2;2;2 175.1336_81.6 4951330.8 2520354.3 0 2651039.7 4189637 0 0 1729322.5 3668092.2 0 3181806.2 0 1368668.6 2840551.8 2106812.6 0 3672023.1 0 3528759.8 3996212.6 2461335.1 0 3319174.3 3092479.7 0 4098263.6 3764657.7 0 5869756.8 2454576.1 4551389.1 2605506.2 3025175.9 2824405.1 0 1698011 3175330.1 0 0 0 1132381.1 0 0 0 0 0 3671850.6 3361015.5 2230886.7 2369843.3 0 0 0 4593288.3 2628633.4 2419974.9 0 2449587.8 0 0 4332937.4 2809785 0 0 0 4867404 4482535.8 2746205.4 0 0 2589263.5 0 2682086.7 4191656.9 4667799.6 0 2436911.8 4224619.7 0 5090115.1 0 4842344.4 5443807.5 2007321.6 2724357.1 5058911.9 2514813.9 2580617.7 0 1686317.8 2827232.8 0 0 3281977.4 2708632.6 0 2788964.3 2294403 0 0 3348409.8 0 0 4940297.6 0 2777316.5 3693955.5 0 4049765.3 5060973.9 3465594.5 3235599.3 4065071.5 2617747.7 3387180.1 2163610.7 5148144.2 3590186.8 0 2780485.4 0 5190979.6 1662758.6 0 0 1710306.7 3216154 2354465.9 1986032.3 3051655.3 1829577.2 1887671.3 3096319.6 3496231.3 2948297.7 0 1860530.2 5968623.2 3052362.7 2083316.9 2628040.6 2932641.3 0 1923890.3 0 3370588 3983063.6 0 0 0 0 0 2219027.5 0 0 949439.7 3167540.9 2612139.9 0 0 0 5232356.5 1861556.1 0 2822563.5 0 0 2171566.1 3154770.6 4000832.7 3974123.6 2119249.9 0 0 1349842.4 2689059.5 0 5035351.2 5741703.6 2996831.6 2942635.8 0 3606099.1 3965113.5 2256930.9 2207215.7 2364701.8 0 0 0 0 2962354.9 2971768.4 3622061.4 3232579.1 0 3705097.2 0 0 0 2387908.8 0 0 2480508.4 3668602.4 0 3209727 3601008.1 3742509.9 0 0 3195120.7 0 3952457.7 6475419.8 4790076.4 4090109.1 2219236.8 3047928.9 1728149.7 3326302.9 4480790.8 0 0 3388069.8 0 0 0 3300770.5 0 0 0 0 0 3618401.7 0 0 0 0 0 0 2198143.2 1738825.7 0 1670747.4 0 1957490.8 175.1336_81.6 - - - - - 175.1336 81.6 4 175.1442_79.9 29759786.4 25040426.5 14220856.7 10725326.4 19369261.2 21451459.2 50552888 27985824.9 21502583.6 59485218.1 14214777.1 11702505 26699201 12241578 39617689.9 9106629 17122461.8 17920870.1 20909139.8 24652965.4 19119635.8 18845430.2 40015876 15400178.4 17198385.2 16019276.6 16380161.2 25758781.2 39049720.1 15338173.7 17003581.5 40603698.8 36131624.8 13368111.4 17533497 37193126.9 11149299.7 15097564.5 20619328.8 25543930.3 9273272.6 11636355.7 35382594.1 26056216.5 55719443.7 30760954.3 19101866.3 23666996.6 10263639.2 9089685.8 38918409.2 45472852.1 33137163.9 29058355.2 34675507.8 15802781.3 35587631.4 34872699.5 51172530.2 15768574.7 21552271.4 23409700 22297045.9 34096642 27573009.1 36280003.9 19100747.2 23377538.8 60984085.1 31536933.4 14560108.2 36894571.9 20553196.5 60821343.9 22422964.5 23587411.8 35571114.7 35855681.5 28773391.5 26656867.4 16274022.8 31823097.5 41440632 11549373 10535916.4 16527239.1 8905214.7 17314459.5 12744795.1 7875114.8 17217847.6 11299312.1 10894317.4 36505769.3 14190719.3 24635221.1 40386860.6 9398132.4 9303707.7 26400050.9 32261531.8 16515399.3 12818779.1 29854435.7 21662084.6 15062768.7 22030889.2 47248257.1 16323254.3 35559660.3 24794366.4 14814474.3 25750209.1 23226009.1 46080067.8 43674904.1 11972497.8 8572734.7 33369772 13029793.1 30447969.9 13257299.5 9725960.6 11957928.9 15839996.1 11531231 27611220.7 12923489 21801586.2 17061886.7 23633769.3 50508315.3 36451515.7 11210998.1 28054719.1 43401217.6 15226966.3 17543344.7 16592580.5 10971920.9 15076305.2 41696922 39201081.7 23237886 14470604.5 27831804.4 24796148.6 27882020.3 64003140.2 28926655.7 27303948.6 3593439.1 16175742.7 20550900.7 39345471.3 8577828.5 14966904.8 15590153.8 14104827.4 20071131.4 19291243.2 17646218.8 7868045 12975679.2 27934112.7 35431064.8 34443281.5 15940408.1 15462012.2 23266880.2 16317302.4 17110198.4 20857403.7 27651266.1 4466732.9 19666270.6 14522104.2 27347301.7 32213191.2 75829584.8 27951154.8 27331998.5 13931920.5 21770249 29408911.8 15353362.1 43712430.3 15178967.6 40380925 17660318.3 16478412.5 14991346.9 15860107.7 27783359.5 43907407.1 47606049.2 15903073.8 0 27434609.7 26443774.2 14370092.2 13836500.2 44998169.5 14478021.1 24092804.2 39416225.2 25609278.6 26906006.8 19613982.2 17422028.3 50823814.9 50018703.4 77495778.6 20251002.4 24936731.3 23930660.7 21185095.8 23263011.8 13079909 23967083.8 24033042.6 27008731.1 19636864 18821940.2 20121670.3 38329767.1 19252492.9 21682348.2 33061862.2 18582928.8 23450143.1 14774321.1 10461601 25321399.4 44037079.8 12474548.6 36789405.6 31893171.3 13371195 18341627.1 30233155.6 10396313.4 13494751 7734360.5 8351437.2 14925057.5 14015849.2 175.1442_79.9 - - - - - 175.1442 79.9 4 175.1482_26 0 7104626 0 3464627.8 5890938.4 6412877 3086361.7 6542877.8 7507004.3 3779606.1 12392066.8 4811168.3 3984450.1 8034587.9 4547590.7 3634857 3470322 9193882.5 9962665 7526621 5862069.8 5236062.9 2690024.2 8757020.3 6206792.8 4726668.3 0 7264020.1 6354738.4 13195164.2 4285199.7 4251727.1 8662521.9 4804850.8 4036454.9 7082682.5 7639810.9 4349812.2 3861300.5 5132969.5 3891543.7 8504642.2 5894109.6 4311099.3 4590768.6 6465211.3 4802428.2 6917353 3866616.5 10010353.1 5714052.4 0 0 0 3035233.1 5822494.4 4334464.9 4518259.1 2466394.5 6962062.6 5526587.5 9051079.8 4017737 5966202 7680810.8 7791006.6 3091878 4597895.1 5316522.9 4183275.8 6939171.5 6397939.1 2549362.5 4389358.3 0 0 6787274.8 3651921.3 5356936.6 4962013.3 10160788.7 3447281.6 3764091.6 3798919.4 5556002.6 4395054.3 9636282.5 9945391.1 6870043.3 4918955.7 5528649.3 7530625.8 8472915.3 11903065.8 5543821.6 5445876.5 7480295.2 0 0 5562406.8 3133894.6 0 0 6497502.5 8307746.8 6293933.1 6993205.7 4875713.7 6414978.7 6824419.6 3694492.8 8356068.4 6759034.7 4229312.2 11825400.7 4221433.6 8951699 8329035.5 6420337.7 4828783.6 2654105.4 11567245.4 4861707.4 0 10048002 6233155.7 2596156.8 8466587.4 6342782 6410630.9 3630090.6 8198886.9 6016758.8 7857602.5 3821299.4 6986486.8 3721021.2 264120.1 5409384.3 6737134.3 4437790.9 5171748.6 4307684.2 4816183.7 4847890.6 6330731 5265163.9 0 9518166.7 7190435.7 0 3819771.8 4498274.7 7494661 2244353.6 4545707.4 4722427.5 4479403.3 4121719.8 5485602.6 4957178.6 4577258.7 7107888.4 6376320.3 14584455.7 4224778.1 4918969.8 6403281.6 9274552 4270154.7 7477148.1 3937018.3 4274489.5 3859473.9 2696927.2 7479532.7 8754226 4573913.5 9223171.8 6345721.8 7993556.9 4801712.6 4958857.1 4313810.1 11241101.5 5522334.8 6962982.6 5443764.2 4165236.1 5763318.8 4539389.2 5443822.8 10066570.4 8597574 7442880.7 4324967.8 3054421.5 2284066.5 6970300.9 9240959 0 0 4417397.9 5773763.6 3802034.7 4323334.6 5265227.5 7346328.2 1757600.9 7644773.9 4964193.1 4798065.7 9578636.7 3138257.9 5589347.1 5162971.9 6494500.8 6829076.3 4554822.5 8952864.4 5382993 6994878.7 0 0 8804712 5130735.8 8519610.5 3848387.1 4933335.4 6253019 6893270.8 7407710.5 3005757.4 5115649 134388.7 4165888 3680644.1 7338927.6 10098939.6 4973125.6 6284472 6516785.5 5035563.8 0 0 9006860.5 10075331.2 175.1482_26 - - - - - 175.1482 26 4 175.1614_81.5 4626886.4 2704791.1 0 3753016.1 2606711.4 4634651.7 3959307.3 3240764.5 3538242.7 2311810.6 3718565.6 2515668.3 1445974.1 2426016.4 2647731.8 1884744.5 4134531.7 1107360.9 4281346.8 3504042 2691345.5 4338926.5 2557266.2 3815191.9 2938285.9 3852487 3781735.7 0 5760018.4 3000480.8 4467165.9 3436733.5 2462914.6 1755541.2 0 2595516.9 3552187 2034533.6 4553494.5 1940946.7 1677725.9 1798900.1 2137930.1 4166035.5 2510338.5 6017513.4 4092722.1 4808315.4 2559529 2352918 0 0 0 4340003.4 2081607.4 1763969.9 0 3763748.7 1140825 2684981.4 3275527.1 5373548.7 2859612.4 2138749.7 3712006 5848365.6 5038454.6 3617384.3 2239040.7 3817975.5 3408317.5 2372436.3 2929038.6 0 4543025.3 0 2592361.4 4451970.4 4220980.5 4392974.8 2783930.3 5193994.4 5438634.3 2823890.5 2456790.7 4981200.1 2050147.2 2287492.2 0 1487899.9 2524756.2 1625608.4 0 3912779.6 3428106.4 4115227 2805815.7 3082414.2 2747748.1 0 3490033.5 0 3253053.9 4812277 5748769.1 4002404.1 4790377.3 2994608.7 4045546.5 7896303.6 4885407.9 3948667.4 4083941.8 3449878.8 4379489.7 2892411.6 3660909.2 3308525.6 2531124.4 2880768.6 2067800.2 4598735.5 2495680.4 0 3118442.5 1429138.4 4998596.3 3178201.8 2189101.8 4074636.6 2518848 2693223.8 3258820.9 2861169.6 2178947.1 1805787.3 2562535.6 0 2540670.5 2816590.8 2816430.9 2529960.3 0 2251586.7 2988993.4 3068776.4 5235730.1 0 0 1760158.6 0 710960.9 2233909.7 0 0 759812.3 3269979.7 3104925.1 0 3609902.5 2933225.6 3353808.6 1908184.5 1974231.1 2811053.1 2147655.7 0 3273111.6 4225645.2 4881110.9 3490484 4135754.6 0 2988276.4 1322162 3331366.4 4975627.2 5355885 4935754.6 5357800.2 3544048.2 1467541.9 2589844.4 4332983.5 3884016.7 2329821.1 3880080.1 4222219.7 3512146.4 2712078.1 1990936.4 3459839.4 2621080.8 5503211.7 3366683.1 2959150.2 3363053 0 2586162.3 0 0 0 0 2903915.2 4378559.5 0 3699463.4 4132257.5 4295451.8 2285028.5 3707805.3 3722899.2 3121484.4 5881101.6 5316375.7 6200714.9 5085459.9 2901649.3 3269930.6 4322239.8 3722422.2 4279365 0 0 3502432.5 4112685.2 4771602.4 0 2981706.6 2605807.8 2287140 0 5255393.2 2088111.9 0 2519933.1 1881898.9 2859274.7 1872835.9 2287490.1 1860204.9 2634166 2316151.9 1784654.2 1495372.6 0 2372409.3 175.1614_81.5 - - - - - 175.1614 81.5 4 175.3509_85.9 0 7956.9 0 0 3968177.5 0 0 0 0 0 0 0 3257517.7 0 242945.3 1003668.1 1795181.6 2826226 0 1775423.8 1403040.4 0 1597917.6 0 0 0 0 0 0 0 0 4557965 0 0 0 0 0 1487520.3 0 1510166.4 1295555.3 5330162.1 281386.4 1574.7 0 620603.1 4122645.9 2653291.6 0 0 7606345.7 5012616.3 0 0 1988679.9 0 0 0 930074.7 4122627.9 800817.6 0 4265235.4 4416926.6 1204770.5 0 452057.3 3503526.3 711143.2 4879231.2 3039259.7 306510.6 925692.1 2965912.4 2056017.3 0 5016717 0 0 1156476 0 6896150.1 1287147.5 384214.3 3131356.6 6184396.3 964735.9 1818214 357465.4 5333107.7 428981.1 149114.4 292446.4 257873.1 385994.3 2092860.9 426386.7 0 0 0 0 0 0 0 0 0 3499153.8 3209181.7 512877.7 6776863.1 957416.5 439117.5 3999527.1 630313.6 533212.4 4190720.9 849103.7 1545235.1 4524432.7 1504206.5 958680 4542270.9 1614225.4 0 688702 483188.8 776455.8 3110077.1 1893557.2 432335.1 569264.8 3160569.5 445221.2 1388104.4 473508.8 350098.3 1238299.6 0 411721.7 578935.6 466924.5 3001072.5 463386.5 462890.3 3394141.8 732508.3 6222097 2197934.4 5654277.6 3028604.1 0 0 0 0 5962939.5 0 1515191.5 1740959.3 480247.5 695738.3 680813.7 746397.1 821848.3 1857484.3 1681178.7 7814143.7 3182846.9 826279.3 6360690.5 776458.8 1647642.1 1715536 1279734.2 1279779.4 0 789985.7 1969313.6 2028624.2 414417.5 4428990.9 2219137.1 0 2405224.5 601488.9 2673905.9 1044216.6 720577.1 561671.7 1638902.3 1283105.1 713890.2 673626.2 1300634.5 732687.1 706874.6 1308135.6 8464630.5 3245045.1 1223480.9 1054304.8 0 3201158.4 210927 4028913.1 10144411.5 2473463.1 595499.6 462790.3 1618618.7 1690291.7 3671803.2 505986.8 586844.6 2079577.5 2705799 412356 769824.6 436927.7 2013209.2 1993383.3 614202.5 685668.5 3012643 2260670.5 3998499.7 4279922.6 2566556.4 3761824.8 4403317.5 626236.1 555929 1008824.8 3059233.4 5197537.2 0 1184736 2242608.9 599088.8 218574.2 503738.1 363234.6 1788862.5 715360.3 3368279.3 0 0 0 175.3509_85.9 - - - - - 175.3509 85.9 4 175.5142_299.6 1912715 0 2668595 2058477.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2143241.9 2739069.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2165246 2594493.2 4857780.8 5693970.5 6536216.8 1233807.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3915668.5 5320414.6 1112382 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 681549 1856549.4 4741076.5 5061135 3793777 4174909.1 1431054.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1108125.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3624881.9 6016953.4 8228732.1 6277537.7 5743586.5 1031794.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2985333.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1009472.5 1327489.4 2636576.8 4099995.2 4294350.5 4712990.9 1059570.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2750881.1 6350046.9 818118.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1205902.6 1054405.6 0 175.5142_299.6 - - - - - 175.5142 299.6 4 175.9132_104.7 1721173.1 2151731.5 1570024.2 1927272.2 9104530.5 2955426.5 2174394.3 1959163.5 9441935.7 2051360.6 0 2348100.6 2782438.4 2135953.1 2620257.1 1894010 11824584.7 2085749.9 2718282.1 5299880.1 2447918.9 7248511.9 0 0 0 1406333.2 1439524 2058764.4 12058504.1 0 2355518.7 15777778.7 1411143 2017018.7 13569951.5 2288447.3 3084802.4 3300889.2 2638633.1 3145307.8 2136430.5 1992635.4 2094759.2 11110922.1 2085247.2 5490870.3 4397286.6 1853004.1 2054264.4 1900309.5 0 0 0 628442.9 1936577.2 10480378 1851702.7 1727567.6 16021515.4 1899354.7 9632257 10064640.5 9852857.4 4153215.6 7849821.4 7769361.2 8709493 1765246.5 3179123 4985459.9 2210505.9 1537129.1 1759792.3 3768107.9 0 500068.1 4453082.9 3349589.3 1701972.6 4062117.4 4649565.6 1456840.3 8581644.7 1829248.2 6894038.6 1727452.6 2553241.3 2177689.5 2043924.8 2760597.9 8263808.3 2121341.8 2004018.3 13883306.3 7245781.8 1854912.5 1944968.3 592299.6 0 493474.5 289000.2 313124.3 97448.9 1734425.1 13982979.1 3078469.4 2912178 2490956.6 2619240.1 16255805.9 2430443 3611033.6 2938463.5 3515896.8 0 3911089.4 1939725 4324264.9 3512872.2 3845600.2 3711109.6 2441946.5 4008561 961978.7 3478526.8 4920293.6 2639788.4 3837084.3 2630016.6 4124383.6 3796419.6 2894601.8 5465086.9 3873924.5 6625010.5 4739587.8 3822320 0 2464432.6 1510185.8 4787637.3 2771909 3738552.5 4804095.3 5185681.7 3608023.4 0 0 0 2449259.5 3700342 1344032 16371784.3 3807066.8 15515821.7 6164904.1 3513462 3145054.1 2514502.5 15111064.1 3897739.8 3783559.7 5277135.9 4331890.8 2812095.6 4737843.9 3366047 3322457.2 3717200.2 2670663.2 3144935.3 3535743.5 2213876.4 3368490.7 2158012.6 3102786.3 3430289.7 2413818.6 2504863.5 2130872.9 2540691.5 1453516.9 3480136.4 2265005.7 2147267.7 2611551.7 2135487.2 2486506.6 1991810.8 2849841.1 2822678.8 1427024.4 1519098.8 2650804.6 2731061.3 12256815.9 1870712.9 1957147.5 0 562216.5 0 2084524.2 3537657.7 7085715.8 2825948.7 3301448.2 5011839.6 2597221.9 3295088.8 2296170.2 1371349.5 3023186.3 3665986.4 2884894.2 2070530.4 12683854.4 3029716.6 2642583.2 3691203.2 3082219.8 4573094.2 4494431.6 0 0 3068309.1 2957402.9 3129729.4 3107172.6 3609823.2 3035211.8 3673906.3 2736585.8 1606458.9 2902467.1 22828420.4 3323890.6 4034341.6 3224415.6 2355798.8 3593029.3 3149705.4 5602318.5 3682425 2534179.3 2684323.5 1602783.1 3098232.8 175.9132_104.7 - - - - - 175.9132 104.7 4 175.9132_228.2 0 3710836.9 2324445.6 3138245.6 4733901.1 0 0 0 0 0 0 0 1551208.4 0 1161135.1 0 0 0 0 2907940.3 2593499.1 0 0 0 0 3313674.8 4408371.5 2758480.9 5751388.5 0 0 9888284.9 0 0 7097733.7 0 0 0 0 2019728.8 0 13338278.6 0 6604020.7 3260732.5 4312543.4 4907115.6 7319672.3 2965807.6 0 0 0 0 0 2734496 3381507.3 3464977.8 2345318.8 10857765.8 2024657.7 6334552.9 6107598.5 5170659.7 2796352.5 5828155 4128225.4 8260224.2 2599237.5 5597714.2 3076110.5 0 3640449.5 2355091.4 2758073.4 0 0 3765398.8 2757078.7 3336343.5 1994209.4 4076432.6 2361869.4 4436009.5 8135610.9 6698320.1 3686052.4 4152120.2 3721209.8 4879657.2 8374073.8 3723196.2 10858985.2 10777473.4 12570358 6253483.8 2965749.5 2202955.5 1129444.6 0 337701.4 0 0 1739240.9 4257217.9 3168340.1 2790337.2 2707634.5 3889495.2 0 4082345.1 4342793.8 1749434.4 2702930.8 1928985.6 2777050.9 3168840.1 10971581.4 11036614.7 3156063.6 8871025.7 8663109.8 8460886.9 6106890.5 1566593.8 3349240.8 10580910.5 4936539.1 2290332.6 7628404.8 2676332.6 12497643.7 11222899.6 2754936.8 4783663.5 7253407.2 13668835.3 4333656.8 0 6968738.6 3622282.2 3565416.7 7700230.6 3031579.4 2354596.9 6685680.1 0 0 0 0 4613292 3208756.8 5962603 2351877 7188831.7 5463799.6 6595424.3 9262957.6 7603888.4 6320881.6 10097804.7 9871476 6497392.4 18821202.5 667662.4 10316423.1 7196313.9 10540002.1 5862300.9 5643530.7 7021880.9 7142796.7 6601027.4 4876918.9 4741727 3261836.5 4911983.6 6730755.6 4388955.7 6036706.4 860784.3 5514794.7 0 6822761 785797.2 5712886.1 4747045.9 1315488.5 5854937.6 1053678.5 2940554.4 3903694.3 2370729.8 2519667.4 4355365.1 9548031.2 4206495.4 1841129.8 1663537.9 0 1330328.1 0 3407144.9 3878994.1 13472083 3560728.2 3666716.8 8757880.8 3420646.3 3277288.8 2759287.1 2264806.1 6574421.1 6185543.6 3480065.3 2795200.4 4503448.1 3098121.8 4112914.9 3030060.9 2729558.3 5148859.1 2536728.8 0 0 2911196.5 1477114.3 3127738.6 3850863.4 3848394.3 4144989.9 4700534 3685754.8 3350407.2 6178725.3 0 7290501.6 8397777.9 5898807.4 11916114.6 6774540.6 14858507 8446719.6 1966704.9 1403394.4 1802696.6 987905.8 9247818.7 175.9132_228.2 - - - - - 175.9132 228.2 4 175.9544_18.8 0 0 0 0 78777.5 112709.8 113160.7 143186.2 0 92452.8 104612.3 153932.5 184416.3 157064 192204.4 242984.6 272838.2 206114 230597 207220 273443.8 276353.4 254779.5 311540.7 283308.6 0 0 214483.8 232062.4 236946.7 274106 200431 345145.4 379906.6 242890.5 328595.9 251300.5 337655.3 328556.1 107621.4 115634.9 9594.6 80567.8 63025.4 0 43479.2 0 54746.7 0 0 0 213439.9 0 0 199232 212802.8 186091.7 99318.9 183616 0 107004.2 151637.4 183441.8 0 72837 149262.5 184702.9 0 180198.2 0 0 225663.3 192572 0 0 0 0 0 0 0 35678.4 0 0 173891.4 141360.4 0 217502 216151 172284.4 167746.3 150144.3 175413.3 184105.4 240087 227328.8 236474.1 188874.4 424642.7 0 104580.8 136356.5 0 0 145407.1 155361.6 167053.1 0 158470.7 159862.7 0 145645.1 0 169348.4 171180.6 166635 179629.6 0 177243.9 174940.3 181665.5 181497.5 202780.3 167876.6 0 159919 173190.6 233186.2 183780.9 160894.5 173059.8 171354.2 174632 175209.5 159514.2 191215.6 1070490.8 182658.2 317362.1 185252.5 194358.8 185327.6 185034.8 185427.7 188326.6 187177.1 188770.4 155096.6 0 368121.6 36788.2 102027.8 57933.7 179836.5 164859.4 108350.2 220628.2 161826.5 105589.5 205655.1 180147.9 188527.7 182883.4 206476.6 169273.8 150133.9 114968 202430.3 238334.8 166979.5 228000.6 190243.1 186629.7 196400.5 111346.9 103319.4 247600.5 182796.8 134635 176196.9 256597.8 200204.8 186756.2 233417.1 90066.4 206680.9 278332.6 188939.1 220757.7 185966.6 260229.3 151966.5 197435.4 311963.3 64317.6 318514.9 380819.3 150475.5 741439.3 0 225078.5 322737.4 289630 309160.5 364097.2 305247.8 311973.1 279882.5 278086.1 0 92793.6 0 0 9999.3 54389.6 0 114288.6 70358.2 83003 109393 0 193533.7 190682.5 0 0 0 0 0 0 82692.2 125880 149420.3 0 0 127172.5 508740.5 169012.4 204488.2 185225.2 0 112774.6 176696.4 205586 146721.2 152575.8 106720.5 0 229366 175.9544_18.8 - - - - - 175.9544 18.8 4 175.9602_91.9 0 0 0 0 240310.9 230256.3 701430.6 0 551587.5 556080.3 494581.4 506965 0 632249.7 721824.8 394991.5 387556.3 374769.8 340782.6 515078.6 0 1057623.5 722431.5 319472.1 452789.9 0 0 741565.2 1039871.2 2344571.9 683910 0 280569.5 785501.9 2075945.2 0 814409.9 0 788346.8 383725.5 266987.4 1151063.4 779500.6 0 0 0 0 934021.8 0 0 0 0 0 0 0 0 0 0 1246155.4 0 0 0 949221.5 0 269189.4 0 723567.1 312346.8 2135190.7 0 587570.7 0 802659.9 0 0 0 0 0 0 0 0 0 0 1294224.7 685957.1 0 0 297277.8 0 548172.8 202939.3 389262.7 0 1064804.8 715432.5 0 0 0 0 0 0 0 0 0 0 1309502.3 0 0 0 0 0 0 0 445803.6 0 519036 0 460896.3 0 0 842360.2 0 417811.8 0 429431.4 0 905707.4 540127.7 545512.5 0 288598.1 1608489.7 1001123.3 0 493223.1 432010.8 325766.5 0 718401.7 268027.1 510815.8 569126.3 389689.6 422462.8 636430 0 0 0 0 0 0 749475.1 512479.1 363471.7 927886 616314 698596.3 0 611733.1 602336.5 599635.4 708926.6 585700.7 563544.6 635681.9 709496.5 596197.7 538415.8 846467.6 598150.4 363925 874494.1 577115.7 0 0 540330.9 0 1360219.6 550275.9 408262.8 0 0 402990 0 0 0 0 469048.4 0 0 0 0 0 0 772408.8 317847.2 0 0 0 0 0 0 0 396660.7 0 0 0 0 673313.1 0 0 0 742345.6 2059584.8 0 1717516.7 590065 544861.1 0 0 427471.3 0 0 0 0 0 0 0 0 479398.6 351537 0 0 0 0 367304.8 974711.3 0 0 407392.5 0 0 0 0 0 0 509128.6 175.9602_91.9 - - - - - 175.9602 91.9 4 175.9805_110.4 0 0 0 0 0 0 0 1083086.4 1227644.1 262575 0 216971.1 269297.3 283524.2 291707.9 336229.3 322518.7 326278.9 321597.6 392570.8 377515.6 398119.6 350460.2 330293.3 396022 0 0 0 0 0 485442.9 232773 258360.1 290090.3 0 384285.4 327575.6 404873.6 410034.3 256517.2 280842 290687.6 308441.8 313589.9 489719.9 292882.6 490549 449314.8 0 0 0 0 0 0 0 0 0 0 0 35727.4 0 0 0 0 131409.6 0 0 245730.6 0 0 0 256147.8 285882 0 0 0 0 0 0 0 0 0 0 0 0 245411 0 540096.9 0 407770.6 331161 0 435279.7 387955.9 387292.3 380391.8 465355.7 0 0 0 0 0 0 0 0 0 0 26705.6 115041.1 0 0 0 187894.4 240469.5 231123.5 306879.1 0 314597.4 0 339256.9 370854.6 413238.3 465001.7 0 0 326248.8 0 283639.3 391107.4 367105.9 388652 442249.4 485248.6 567355.1 390603.7 492423.3 549246.2 1260430.6 510376.9 498920.2 490335.5 596155 478023.3 644036.6 609528.8 443410.8 0 0 0 0 0 0 0 0 181499.2 105514.9 282319.2 252162.4 166669.7 357493.3 396686.8 314348 325848.4 462283.4 432719.9 425206.1 799136.4 625836.2 437182.4 454530.6 560179 499043.8 604565.2 0 0 0 0 0 370882.8 269057.9 330303.7 447246.1 667681.2 422319.9 516879.9 508238 391757.9 554391.4 481511.3 731932.1 563372.7 522695.7 695472.1 737661.3 608719.2 599887.5 0 0 0 0 0 0 0 72727.5 727762.6 282928.9 247580.8 267048.6 0 252563.4 298909.6 314817.5 238651.7 311250.4 274950.1 278411.1 380712.7 242784.7 0 0 441286.1 343517.6 0 0 0 0 0 219333 270790.3 282010.4 467145.4 486167.6 584567.3 407562.4 1219086.9 542066 601718.6 573550.3 508314.4 528011.3 445420.4 487770.6 581328.2 0 0 0 0 175.9805_110.4 C01962 Thiocysteine;S-Mercapto-L-cysteine M+Na Multiple InChIKey=XBKONSCREBSMCS-UWTATZPHSA-N 175.9805 110.4 4 175.9805_292.1 0 0 0 0 0 0 1120007.9 740217.3 858709.9 1238935.3 442469.6 1552505 1304259 957397.5 585166.9 965645.7 1108479.6 1672909.3 1688821.8 1302708.8 1478312.7 1626893.5 1513340.2 1213960.1 1614462.6 0 1076535 0 1278433.5 728274.9 1017000.2 867774.3 1729741.4 1945007.1 0 1518669.2 1440165.8 2348076.5 1616860.5 1166366.3 1450767.2 821188.6 1708945.8 2049801.4 1652276.6 1004534 1635834 1323561.1 0 0 0 0 0 0 0 0 0 1632036.9 1603928.9 931468.1 1535101.2 1039706.5 0 0 1236633.6 0 1130458.5 2662253.7 1340060.5 1348024.2 0 654234.6 985880.6 0 0 0 0 0 1048062 833463.5 758196.4 0 0 0 1013889.7 1476300.5 1316483 1316553.9 1235627.4 1466067 947832.6 1463906.8 0 1346418.7 877960.9 0 0 0 0 585492.6 0 0 0 0 0 0 567887.8 934786.6 1068255.4 1081168.7 819062.1 1138965.3 2055194.2 0 0 693905.5 0 1587661.7 0 1945016.4 1979549 1173462.6 1559860.7 0 0 1016433.8 0 1492554.3 1755573.7 1434076.5 0 1358717.6 1378701.2 606853.5 1536165.9 1757694.2 1569004 1441026.1 1313160 1490824 981619.5 1714548.2 1311072.4 1825341.2 1053044.5 1821459.6 0 0 0 0 0 0 0 808383.4 1980447.2 1638032.2 1196470.8 1415173.1 1826888.6 1769047.4 539295 1491403.8 1210307.1 1472383.4 1851105.2 1398991.9 1342142.3 1275851.3 1707519.2 1128060.8 1108654.6 1342611.6 1241031 0 0 713260.2 0 0 1666685.7 1528141.2 1601248.8 1489254.9 1755078 1617109.9 1924076.3 1426010 1328308.1 0 0 0 1282273.1 1981758.5 0 1656580 1392318.8 1543734.6 365673 325970.7 0 0 0 0 0 466763.8 0 1704802.5 772393.7 1560297.9 0 0 0 1657333.1 1585546.9 1524594.9 0 1204253.8 1881012.7 1200006.1 0 0 0 588531.4 0 0 0 0 527417.6 1583623.1 1326317.8 1510694.1 0 1872849.6 1480927 1136246.5 1540144.2 861344.2 1266007 1437283.6 2011617.2 1596948 1049525.1 1424768.5 1126517.3 0 0 0 0 175.9805_292.1 C01962 Thiocysteine;S-Mercapto-L-cysteine M+Na Multiple InChIKey=XBKONSCREBSMCS-UWTATZPHSA-N 175.9805 292.1 4 175.9899_149.3 0 0 0 0 4971786.7 2900342.3 3178883.9 3267064.5 2620043.2 1652612.8 2726687.5 2112869.7 3611727 3041212.6 2693299.4 2352131 2096637.2 3065510.5 3738044.6 1457613.4 2622470.8 4710561.2 3333638.3 3175094.1 3986746 1180971.1 1297215.2 2653649.2 4879852.8 3975814.7 2355079.1 3284754.7 3879750.9 3404210.4 7553227.8 2935015.9 2487977.2 3488986.7 3422015.8 3994818 2383336.5 3807582 4161280 2878266.8 1572812.2 3460454.4 2210801.2 4430005 1267519.8 1992629 2836376.3 0 0 1404915.9 3575209.6 3711093.3 3293121.2 2534508 5622401.8 2389461.1 2641596 5173830.9 4691306.7 5099168.6 3048355.8 4145312.3 3631235.2 2433318.5 3815020.7 2184519.5 2866003.9 4552705 3848815.5 3148322.4 0 0 3092262.1 2817720.4 1235567.2 4060158 2214677.7 1526329.8 5047114.6 2810879.9 1667767.3 3387852.1 1669647.1 2649692.8 3038605.4 3009840.1 4212877.3 2725627.2 2868109.6 2219115.8 1502848 2681117.9 1490499.7 0 0 1160771.3 2965965.2 0 5923791.1 4551727.7 2614082.8 3998445.2 1513797.3 3321657.7 3925172.2 2364364.8 4979626.3 3578215.2 2326158.1 3569641.1 4673406.9 1975855.2 3826327.4 2480813.1 1774259.3 1604179.2 1752715.1 3429922.7 3003008.6 4192170.6 3085537.3 2866347.7 3580882.9 3042847.2 3001293 2530370.1 4217443.4 2850687.2 3645155.2 4455581.3 1478623.3 3154858.5 3316646.4 518938.8 1490059.6 3089948 3721038.6 1498626 3600705.2 2947103.2 3000553.1 4300532 3079386.8 1226230 0 2885946.5 3586295.6 2049778.3 4862782.3 1838745.1 3462951.6 4756451.6 3105514.8 1513011.7 2405732.5 2894726.2 5427350.2 2786473.6 2956641.7 4551691.8 5559444.1 4671869.9 2874736.6 2005516.2 2088443.7 2969164.6 3097261.7 3650836.4 4442626 4853171.7 3392312.1 3405564.3 2281277.7 2780962.6 3549235.6 4323229.4 1836769.9 2549515.1 2563578.4 2560977.4 2777485 3143566.4 4825426.5 4179506.6 2956539.9 2862124.7 2457787.4 1618877.4 3505343.6 4781058.9 733584.9 3063884.1 4050444.2 4355000.1 460972.1 3562607 817747.8 3973684.8 1802005.7 5436792.1 4206631.6 3719532.2 2245384.1 2455267.6 2468285.3 2083818.5 1752945.6 3035962.7 3597001.9 4167657.7 3565229.2 5711120.7 3369369.8 3234084.5 2953931.5 2699494.1 3242162.8 3894778.4 2844519.3 3894111.8 2135728.8 2624117 2971385 2963038.5 2831293.2 2474527.7 3424216.1 3176728.8 2427511.3 3704613.9 1292382.3 2700907 2816770 3426092.9 1606195.4 3156632.7 2211758.5 7553910.1 2931374 3319769.1 1932891.2 3891707 2619299.5 175.9899_149.3 - - - - - 175.9899 149.3 4 176.0051_43.9 0 16557095.3 0 0 3425153 0 974138.2 1324234.2 2160302.3 6365047.4 0 1102594.1 1891723.1 0 0 1455561.3 1017573.6 5709907 1226976.1 5811909.1 1318195.5 0 868660.5 3504440.3 955547.1 0 13041341.5 16525235.4 0 1614653.2 2681780.5 1567478.4 1316751.8 1313831 0 978401.8 5868052.1 0 1626104.6 3654184.9 0 2628630.9 0 3910959.1 0 1431119.2 1671268.1 2123366.5 0 0 11487931.1 16006947.7 0 221686.1 0 0 0 1479033 0 1443316.1 1363700.6 0 1794049.1 0 8198649.7 2959549.1 840885.3 2069772.5 1977379.7 2091771.9 0 2079816.1 626186.5 1241009.6 0 0 2432589.2 0 1466055.4 1702714 0 469686.8 2118470.7 1257667.3 0 448346.7 3152791.8 4547182.2 1823597.5 10695407.7 0 0 4333306.3 1672155.2 0 0 11530497.2 0 0 13787093.2 15017776.2 0 0 678524.3 2179184.4 2083853.2 1149859 6457360.5 706053.3 3010436.1 1440263.7 0 1860236.2 0 2021855.1 949873 0 954030.7 4057794.7 0 0 0 2811467.6 0 1182813.4 4940028.4 0 1761293.1 2353487.7 6545266.3 0 1719473 1919028.1 0 1061093.1 0 0 0 0 0 3642582.1 0 1159933.3 0 3828924.9 2411180.3 0 0 18713691.1 15586302.8 0 0 3839893 0 1668455.5 0 2833136.4 4911706 1982524.2 1961505.6 7242761 4763498 0 1028715.5 1663226.5 1405292.7 951651 805744.7 0 0 2873349.6 4036462.1 0 0 0 0 0 198047.5 0 3947528.4 11835817.6 0 0 607546.2 7075845.4 531359.8 7022666.1 483979.5 205988 1605258.3 2610294.5 0 1537183.4 4638646 1266527.8 0 0 0 15164404.8 13691070.5 0 0 0 909910.6 0 0 1277056.1 654604.7 4803231.3 0 5324290.8 936532.7 15967586.4 0 989484.9 0 773336.8 1164893.5 1663071 0 1936999 1327908.8 0 0 1580097 1775022.9 0 3337317.7 0 6134874.5 3118156.8 8689227.6 0 0 0 958012.9 962667.9 0 0 852254.3 0 0 2993010.4 0 0 11271578.2 0 176.0051_43.9 - - - - - 176.0051 43.9 4 176.0093_62.4 4488128.8 9117934 3513431.7 2050735.4 0 3087532.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9458807.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3635637.5 0 0 2145481.3 4714825.3 9070618.3 8597968.3 6886727.7 6970817.3 0 0 2614488.3 1361742.4 0 0 0 0 0 0 0 0 7913771.4 0 0 0 0 0 0 0 6060206 4405666.6 2158047.5 0 0 0 0 0 7322821.6 4593709.7 0 4154581.7 0 4938530.4 0 0 0 0 0 0 0 0 0 6736205.5 1325638.2 10858799.7 8175456.2 5483333.1 4825879.9 40347.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2690577.1 0 0 0 0 0 0 0 0 2561314.4 0 0 0 0 0 0 0 0 0 0 0 0 0 7778937.5 7470350.7 13196237.9 11066945.1 6443090.2 1483101.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3978133.6 0 985015 0 0 0 6341970 501401.2 2497148.4 0 0 0 0 0 0 6049457.6 0 0 0 0 0 0 0 0 0 0 9305485.4 0 0 6374110.7 6731523.9 9829710.1 7312055.6 9950742.3 4765374 0 0 0 0 0 0 0 0 0 0 17397645.8 0 0 0 0 0 0 0 0 0 3765589.6 4973290.4 0 0 0 0 0 0 0 0 0 0 0 0 10588355.1 0 0 0 0 0 0 7228657.3 3972628 5907550.5 0 176.0093_62.4 C18789 Fosamine M+Na Unique NA 176.0093 62.4 4 176.0102_298.1 12091933 6045832.1 10537738.8 12049938.2 6723469.9 3357666.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9127437.4 11623169.3 5242555.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3908316.4 5381268.8 11043469.3 18084407.4 25110146 27038774.8 6844648.2 0 1090193.6 1296573.2 0 0 0 0 0 0 0 0 1013257.1 0 0 0 0 0 0 0 15383788.8 20446894.5 4128483.3 0 0 0 0 0 832456.6 1251473.1 0 736185 0 0 0 0 0 0 0 0 735423.7 0 0 0 9188354.4 17606274.6 18602082.7 15798679.4 14926595.8 3493184.3 729459.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2971899.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14129675.4 22207816.4 29499263.5 23217858.5 23000073.4 2600030.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12506436.2 1408966.1 0 0 0 0 0 0 0 391052.7 0 0 0 0 0 0 0 0 0 0 0 0 0 5236365.7 5788408.5 11093593.4 16490389.5 17597083.9 17573856.8 2697932.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11687969.1 22666904.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 103689.3 1024710.9 1517792.6 0 176.0102_298.1 C20670 2-Amino-5-chloromuconate 6-semialdehyde M+H Unique NA 176.0102 298.1 2 176.0293_70.4 6577921.5 2472849.3 5366011.5 5416896 6915720.5 10253799.4 5914294.5 8106328.8 6337290.5 8251955.7 7800064.6 3317588 8617342.3 5969106.5 3576514.4 3465858.7 8757997.7 7937751.6 8643039.5 11669227.8 4864760.3 8308790.1 4819329.3 3855447 12160429.5 5030888.5 4992929.6 6797344.2 9930676.5 7066385.3 9670439.8 8402495.8 5048666.2 3149917.2 8905330.3 4906711.8 6048076.1 12033056 12845991.6 10484438 4202407.9 4756175.1 3517031.6 8456050.2 5473207.6 9744967.4 4633546.1 10647119.2 5243778.4 5329796.2 5910305.8 2881479.8 4528379.7 4738143.4 8205097.8 5371100.4 13786676.6 16400573.2 5472768.9 6919498.9 8532329.2 3931819.6 5773310.9 7314529.3 8097414.1 11849764.5 8498478.8 8968704.6 5175761.1 6074017.5 4025382.4 5169626 7082228.6 5910242.9 4761988.4 4886710.2 4389359.1 7798021.5 7156565.4 13554378 6760137.8 13310665.7 8036924.2 10198508.2 6197958.6 9510334.6 6335666.8 5439738.9 7636386.2 5738741.1 6677474.3 6237665.3 5119969.6 5102331.4 10621976.8 6443272.2 5583073 5119309.2 4831279.3 3946360.5 2452692.4 4461866 4128703.3 9268436.9 9458646.1 7698105.3 9204742.4 8088619.9 6215170.5 11959458.6 9654387.9 9666502.8 11522934.1 5595809.4 3169904.4 8228541.8 6079246.7 4205214.7 7111004.3 6067506.3 4154197.5 6696815.5 8513321.5 4351274.5 5832607.2 3504579.5 10038538.7 9328029.6 2776868.1 10264953 6356339.3 3875302.4 12076759.1 10253391.6 6033052.1 3853633.6 7607730.2 0 6977214.5 5855490.1 9174170.5 8344960.9 4759935.3 7705350.2 10004627.9 5894573 6009717.5 6077666.6 2753782.9 3327204.9 6980329.3 2823389.8 8331838.4 5332154.5 3685119.8 5695997.4 2587598 8299809.6 7354964.1 7062586.6 11622855.8 5609888.5 4971768.3 5423976.7 6674495.1 11573413.9 3380875.8 5443487.7 5698632 3397767.4 6010130 7190036.5 10400217.7 5409215.6 3806012.3 9198622 6954465.8 8843941.5 12116444.9 5819109.8 6934036.7 8253046 5726115.1 10856558.1 6030717.7 14958392.8 6874625.6 5798838.7 11172535.2 7192106.2 5724565.7 12637971.1 10166839 9938585.5 6481988.9 4795781.1 6721427.8 6876749.1 3821671 3711614.2 5123863.4 4863610.8 7122338.2 6436799.7 7100019.2 7202067.9 6780393.3 9034718.1 8619988.1 5508996.1 7162122.6 7046055.2 21577047.8 7091818.9 6717352 4460610.6 8143885.2 9115425 6627975.7 7117442 10319295.1 7027175 5206442.3 5111306.8 7161099.5 11014182.1 6620423.5 6320756 5255362.8 7183056.4 8758975.4 4933483.9 6926769.8 4737309.9 4233231 3546142.7 12221028.6 8284926.9 5937766.9 7750305.1 9332387.1 5788368.6 7583672.9 5199459.5 4817141.6 4185344 6976330.5 176.0293_70.4 C08404;C14584 Glucocapparin;Methyl glucosinolate;Chlorobenside;4-Chlorobenzyl 4-chlorophenyl sulfide M+H+NH4;M+2ACN+2H Multiple InChIKey=UBTOEGCOMHAXGV-YCRREMRBNA-N;NA 176.0293 70.4 4;4 176.0407_66.5 19356612 32927418.1 20762664.2 20602671.1 23641895.7 20316868.4 34939784.3 38264119.8 19836067.2 8746366.7 54191383.5 17435848 19014235.9 24280084.6 30490929.3 20677779.7 25373559 22429226.1 15084243.9 22842167.1 17754980.1 11542386.6 31925950.2 22911661.1 18558637.4 22133212.3 22160213.8 30721381.1 15403110.5 52701211.5 24704523.9 40560276.7 25965547.9 15848551.9 19982892.3 26605730.9 16622243.8 19682703.7 43707300.5 17954586.5 21290094.9 15959889.7 26422547.2 19393906.1 13614836.8 18498629.7 21275191 35917523.6 21813587.9 21122893.6 32799776 33576387 21506639.6 21347638.6 23589130.3 33456816.7 17528363.6 13473703 41281766 20120212.4 15226929.1 29788898.8 33463272.9 31138003.3 13933520.2 28375013.1 44701977.5 36976482.3 41528870.7 29517871.1 28512943.9 21805532.2 10620361.8 10759789.9 20601898.4 20153335.6 16667725.5 14899236.3 17201542.1 28987237.3 10277423.9 36089800.1 19221161.2 35274696.4 20979121.4 37702588.7 17483673.2 24310766.5 14082887.6 33078556.5 32242392.2 13532200.6 40295005.8 11516970.6 36553806.4 32343155.9 25014563.3 17502066.2 17742598.2 30807204.8 36977369.7 19735980.6 19522479.7 12684375.4 31570386.3 34610944.7 21634613.8 12629864.8 11795277.8 24880315.7 17165364 23138237.6 12520500.9 16362776.5 39029733.5 14003112.4 15414486.5 29676473.6 13599664.5 22835923.2 9552115.3 22790745 22391402.8 20900656.7 29625820.7 28796657.7 15132303.3 22920670.3 44604277.3 28869110.3 38942610.6 18129432.7 31741953.8 25590989.8 35456745 21434109.5 27288883.4 18191506.9 26378620.1 15668097.1 26066177.3 10753786.8 13955249.7 33629119.7 26586162.4 38509914.8 26535933.5 25841349.2 48607822.9 33996652.6 23801865.5 14243485.9 34220907.5 26960676 30048758.5 37624409.4 16785641.9 32143028.9 33403849.5 21119524.8 10083829.4 19622414.8 32392423.3 30544448.5 25594576.5 9796825.1 36400677.3 35466663.7 26435815.6 23523183.2 37158531.4 7111859.4 18088643.3 24730287 12773415.7 22945550.8 33558807 26971552.6 13576114.1 18975892.7 26327211.1 11522161 40912462.5 19047839.1 32584273.2 29849965 8574274.1 10808147.3 16847943.6 31436724.8 22453037 33194662.1 26582449.6 32764752.1 10747894.6 22252440 19889068.2 19363860.8 36637370.7 36986749.2 18708356.6 18164963.8 15554157 33244890.1 36327483.7 18694049.6 32124014.6 33526994.2 42302340.2 17774336.9 14052478.5 10862407.7 9434405.4 35422382.7 18190954.3 23555203.8 31390319.5 13214353.1 17543409.5 31859067.7 37529524.6 19656686.6 21671859.4 19295656.9 27691002.8 16826125.6 28343659.1 29179016.4 39536694.5 19940556.9 12240256.3 36203826.7 19618814.6 35450830 0 17331328.2 10069125.2 27754701.2 14231070 26956265.6 30778449.6 28707257.9 38137763.8 16587010.3 17449546.5 35326548.2 17754286.1 176.0407_66.5 C00300;C03065 Creatine;alpha-Methylguanidino acetic acid;Methylglycocyamine;3-Guanidinopropanoate;Guanidinopropionic acid M+2Na-H;M+2Na-H Multiple InChIKey=CVSVTCORWBXHQV-UHFFFAOYSA-N;InChIKey=KMXXSJLYVJEBHI-UHFFFAOYSA-N 176.0407 66.5 2;2 176.0601_79.2 2048645.5 1476433.2 1322175.7 14437396 20856266.9 11128931.7 0 0 1454830.5 1078290.2 0 742373 700076.2 1225702.5 694081.8 0 923602.3 1007389.7 1786176.3 0 6436734.5 1249042.9 896179.6 0 1421246.8 15445733.9 1357419.7 0 6071248.1 1131937.1 11396802.1 1007216.3 0 0 0 918910.6 1176273.7 0 0 0 0 1001099.1 0 0 0 1362584.9 0 881726.1 817672.9 13421000.2 1362047.6 0 2632846.7 2627312.9 1170719 0 0 0 0 1756875.2 0 0 1922577.7 0 1444937.5 0 1947499.2 1223860.7 2516586 0 0 1871263.3 13620561.1 0 1732157.1 0 1330248.3 0 16897587.2 2879828.9 0 2819976.4 0 0 1693196 1478982.6 0 1162508.5 0 0 1042209.3 10702270.5 0 1277116 0 0 0 0 0 2055577.8 1092798 0 1052300.2 0 1776742 1167903.1 7136400.9 0 1107673.4 11038238 0 22857648.3 0 0 20477405.7 4220703.7 8133702.7 705186.8 5716717.2 0 0 0 1096690.1 1014691.2 0 0 0 696458.3 630579.3 0 1228875.7 5105852.7 0 10439125.3 989907 0 0 0 0 0 947155 0 4818842.2 0 1193348.7 960070.2 1783932.4 0 0 847270.3 1910923.4 0 0 249185.2 312339 0 0 0 296694.8 819312.8 8746303.9 0 0 0 0 1724126.2 528215.7 630652 0 0 0 0 0 0 84123.5 0 0 0 1035040.2 1298866.9 12952890.6 11926031.1 0 14967908.8 0 0 0 0 13119977.9 0 1194669.6 0 0 0 8465489.9 881094.9 1418644 1098183.4 686886.7 760599.9 540297.3 525201.5 12665718.7 0 0 7553406.6 509969.9 755708.6 1529073.8 0 5060994.3 0 1074575.2 2016563.5 2027340.1 0 1455469.2 612743.6 14396985.7 0 0 22860000.1 0 636517.8 6588033 6956259.6 12333973.1 0 0 0 0 0 15244976.7 0 0 7268426.5 0 0 5353652.2 515405.5 0 0 0 0 364548.8 348189.7 658633.3 176.0601_79.2 C01817;C11268;C20788 L-Homocystine;Homocystine;Biapenem;Homocystine;44-Dithiobis(2-aminobutyric acid) M+2ACN+2H;M+2H;M+2ACN+2H Multiple InChIKey=ZTVZLYBCZNMWCF-UHFFFAOYSA-N;NA;NA 176.0601 79.2 4;4;4 176.066_44.5 2537303.6 0 12888648.8 5141690.3 8478168.8 12838494.5 3948233.8 9508113.7 23583675.6 23646211.9 13542006.7 12237326.2 7991922.9 33240580.9 8232598.6 1529942.3 17788986.5 19384202.5 26213261.2 14535179.3 19515426.2 29138840.9 6057498.7 6586997.6 13256840.9 0 5124127.9 0 31407732.8 6246933 11227594.6 12871634.1 4350853.9 16112421.6 31985032.9 20781143 5363697.1 28290077 5170190.6 8531176.5 2955568.2 7049883.9 10663074.2 6171394.1 23769254.9 23941247.3 7790968.2 13988115.2 0 0 0 11519193.4 0 1920274.7 15403322.6 11880923.8 8091400.4 16679495.5 11468929.9 9802309.4 16043140.2 29037628.3 19345864.1 23577768.8 34087225.8 7219889.9 22724023.5 6112096.3 14711302.2 15096118.5 13397884.8 20653926.4 6448353.6 9377514.3 15082190.5 0 16256355.1 16446720.2 3523322.6 8821775 16685786.4 19586246.2 40608767.5 11496460.8 5265730.9 17006274.2 9211013.9 17177255.2 25159688.7 2160311.7 10588851.2 8271674.7 0 0 1564747.7 2124906 11810455.2 0 0 4219113.1 6684222 0 8721103.1 11783025 9234417.3 7396235.8 10782986.7 9177336.9 10073169.4 10361244.3 11919299.1 19005532.5 15261276.1 8457445.5 6904597.5 14947902.4 8603258.1 10990938.1 14579335.9 8040289.9 7629039.4 12920170.7 8903447.2 0 10120965.7 10374052.8 16666835.9 6255936.4 7597289.2 9005046.9 10603001.5 9313336.9 7425980.2 16659771 10845151.1 35222585.5 13289321 73489364.3 9180539.1 7053478 9087510.2 13126449.1 7398057.5 9262052.9 25159551.6 17608440.8 6162184.2 11150088.5 0 4547536.3 7241114 4315691.6 14063515.8 15407567.3 7353388 9865321.7 327881.4 2997879 377386.9 18034962.9 15642823.1 5603771.8 1304247.2 29215518.1 12769359.8 23177370.8 7772262.8 3951260.7 12010486.8 0 7766717.6 13521094.4 15929220.3 0 0 5864267.5 2704167.1 25816326.2 33637487.5 24505690.7 9314173.1 26785390.4 7852961.5 11773225.1 10775968.4 20194867.2 25517503.3 9912703.8 35116303.1 16459704.5 0 10781993.1 9174454.1 8150011 17375101.3 15250742.8 10923324.3 0 0 4945950.5 0 0 12567030.1 6610191.8 15263752 9230806 7904723.9 11372034.3 13138713.6 7874874.1 12221183.1 8150640.7 12702255 18704265.8 13163061.6 17895753.4 8969730.5 24301914 7595784 15339763.8 7274822.8 16018256.3 0 6371285.1 8524228.7 10795463.9 12601665 9427389.9 10456583.4 13730696.6 19582825.9 4924192.4 19382071.6 8968195.2 71222901.1 7840081.1 7171709.5 7509643.2 5222864.9 6506350.4 5467407.9 10082339.1 5437355.6 0 8268539.2 0 10993519.1 176.066_44.5 C03139 N-Amidino-L-aspartate;N-Amidino-L-aspartic acid;Guanidinosuccinic acid M+H Unique InChIKey=VVHOUVWJCQOYGG-REOHCLBHSA-N 176.066 44.5 3 176.0706_29.2 7394538 28347268.1 1762166.1 2369620.1 19118682.6 7089001.5 13788353.7 5203967.6 2539454.1 5019752.7 1264159.2 2817807.7 10601676.7 13448170.7 332717.4 6482933.9 2038140.2 6915878.7 17102794 9144052.4 10088632.4 1060998.2 11729135.7 7513540.8 9202921.2 909503.9 2171178.6 13810570.2 580457.1 767565.1 3835148.2 4116619.1 6115851.8 10100202.3 13825173.2 3575152.6 7183407.2 8962740.5 12566284.5 12914894.6 0 3977345.4 106639.1 5595596.1 4923832 8000956.8 8436486.8 13939274.2 1806386.6 2420519.4 3451081.1 5423663.5 3060507.5 3471250.6 11768378.1 8138305.6 5633160.6 4703666 2403188.7 7925627.1 6963348.1 7121093 8727465.3 12640387.2 7774947.6 6269039.9 4813802.4 3546241.9 3695494.4 7272758 6143782.7 3403920.7 13927432.6 4134377.2 107480.4 4450406.5 2347501.1 6795192.4 14526353.6 11850811.9 4415523.5 10166583.9 40254964.2 4826075 6306012 4324135.5 5515477.2 3774675.8 7293954.4 4377766.2 11675817.7 4462694.7 12242268.1 3433375.7 4617650.6 1410880.7 4738578.4 2951952.4 0 3940128.4 4191770.3 0 2556895.5 4453571.8 7976514.2 7294412 6189021.6 9015094.2 5570873 8562033.8 6121147.3 4235382.5 6099646.2 5682361 6499447.1 6652985.8 6640019.9 8180433.5 8695876 6611487.2 7966510.2 9432704.2 5675808.7 4504750.8 9648962.2 4235962.7 5035626.6 5238436.3 5030391.2 7789404.6 5704708.2 6831843.7 11255561 4764220.4 6300377.6 5263144.1 5326828.9 49003441.5 6040655 4501382 7233215.1 7074698 4660278.6 6612353.3 8082039.4 3974926.9 4166246.1 4431011.4 5821567.8 4871835.5 4351905.7 7140.3 2340178.8 7535543.2 2838479.9 21055921.4 2416475.9 9086932.3 7424517.8 6581016.1 4657385 8222764.9 3283830.7 18589614.8 13193435.9 18923135.9 3680980.1 2516577.9 6253010.2 0 14956528.9 9380655.9 4918060.2 4569428.2 2539992 7955250.9 5271117.1 5443921.9 14806846.3 5018428.9 4923636.3 12124314.9 2727372 9289465.7 6276753 9016268.7 2779695.8 10571379.8 10832023.4 22257749.7 4388814.6 5212803.5 3456024.5 4227966.6 2365959 4465357.7 0 3913786.5 2595563.6 4731087.2 3401507.4 2744624.1 4691970.1 3658881.2 3591418 5444360.8 6684329.3 5939569.4 7332597.1 8779949.6 3921420.3 4460442 12280477 5072501.2 9234183.8 13437385.6 7026796 27345572.4 4583708.2 3511566.6 5909087.3 7057724.4 2638890.2 3163239.3 2953827 4324630.3 6889014.2 7907886.2 6606922.8 7136649.9 28024607.6 7611560.3 4749207.2 6628569.4 33553185.8 12191155.1 9449913.4 4244262.9 8874707.5 5499992.6 6268880.7 5031792.4 3896526.9 3125053.4 3455432.8 3262161.2 6064803.9 176.0706_29.2 C00954;C00954;C00954;C00954;C00954;C00954;C00954;C00954;C00954 NH2Mec;7-Amino-4-methylcoumarin;Indole-3-acetate;Indole-3-acetic acid;(Indol-3-yl)acetate;Indoleacetate;Indoleacetic acid;IAA;Gentianine;3-Methyl-quinolin-28-diol;3-Hydroxy-2-methyl-1H-quinolin-4-one;N-Acetylindoxyl;Acetylindoxyl;(Indol-3-yl)glycolaldehyde;3-Indoleglycolaldehyde;2-Methylquinoline-34-diol;5-Hydroxyindoleacetaldehyde M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=SEOVTRFCIGRIMH-UHFFFAOYSA-N;InChIKey=SEOVTRFCIGRIMH-UHFFFAOYSA-N;InChIKey=SEOVTRFCIGRIMH-UHFFFAOYSA-N;InChIKey=SEOVTRFCIGRIMH-UHFFFAOYSA-N;InChIKey=SEOVTRFCIGRIMH-UHFFFAOYSA-N;InChIKey=SEOVTRFCIGRIMH-UHFFFAOYSA-N;InChIKey=SEOVTRFCIGRIMH-UHFFFAOYSA-N;InChIKey=SEOVTRFCIGRIMH-UHFFFAOYSA-N;InChIKey=SEOVTRFCIGRIMH-UHFFFAOYSA-N 176.0706 29.2 1;1;1;1;1;1;1;1;1 176.0883_81.9 1401122.3 982006.1 2321854.5 0 0 2176782.5 0 0 0 0 0 0 839607.8 0 0 0 0 0 2199132.2 0 2407958.1 0 0 0 3075823.3 0 0 1720636.2 3995807.1 0 0 0 1978642.8 0 0 1542695.6 1128159.6 994164.4 0 0 0 3450822.6 0 0 0 1687454.4 0 0 0 0 0 1195108.7 3512135.9 3995277.7 0 0 0 0 0 1439503.5 0 2062236.4 0 0 1884807.1 0 0 0 0 0 0 0 1342403.1 0 0 0 1372007.2 0 2222151.4 3058250.7 0 0 0 0 2866742.7 0 0 723629.9 0 0 3210881.9 0 0 1970195.8 0 1808615 0 0 0 1229943.6 0 0 3039710.7 0 1969078 3183685.7 0 0 1843360.1 4203700.6 0 0 0 1908721.3 0 0 0 0 1648469.8 0 0 0 1947584.6 1390034.1 0 860941.7 0 1467723.9 802105.9 0 1268714 1022998 0 0 2082217.4 1625107.9 1431068.1 0 1281405.9 0 2776429.6 0 0 0 0 0 0 0 0 1797191.2 0 0 0 0 0 0 0 0 732189.6 0 999104.5 0 1717253.4 0 0 3494899.9 2226910.4 0 0 1989810.4 0 1510450.3 0 2057412.8 860491.1 0 0 0 3200058 1801686.6 4217492.9 0 0 0 0 0 1181783.6 0 1094462.3 0 0 0 2105293.5 0 2799516.6 1300085.1 1473633.9 0 0 979512 2874529.5 0 0 0 0 0 0 2107303.1 2117362.6 0 0 2481173.9 3934932.2 1343936.8 2828938 0 4107055.2 0 0 1558165.4 0 0 0 1267705.1 0 0 0 2751010.1 0 893039.9 0 0 1425705.5 0 0 0 1635144.2 0 1321734.7 2207796.8 0 1717128.2 0 0 617947.6 0 2457280.7 176.0883_81.9 C01761;C11632;C11680;C11681;C14316;C15407;C18913;C19461;C19932;C20285 Vomilenine;Polyneuridine aldehyde;Cathenamine;19-epi-Cathenamine;SB 218655;9-Chloro-17beta-hydroxy-17-methylandrost-4-ene-311-dione;Mebenil;Musk ambrette;Perakine;Raucaffrine;4-Acetylaminobiphenyl M+2H;M+2H;M+2H;M+2H;M+ACN+2H;M+2H;M+H-2H2O;M+2ACN+2H;M+2H;M+H-2H2O Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 176.0883 81.9 4;4;4;4;4;4;4;4;4;4 176.093_72 1105573.2 0 0 0 2291621.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287915.9 0 0 0 0 0 0 30122.9 0 0 0 3444180.6 0 0 0 0 566450.5 685635 486911.4 0 0 0 851671.2 0 616957.2 0 0 1152246.7 0 1132435.5 318116.4 1189593.8 0 0 0 370786.3 0 0 0 2101157 0 0 0 0 4220317.5 537680.8 459056.5 303287.2 1515902.3 0 0 0 815530.9 3078289.9 652564.2 0 1057843 0 1068229.7 443402.6 0 809607.9 0 0 5134349.7 0 0 0 0 0 402528.5 3232736.4 0 0 0 255925.4 786997.2 0 0 396763 2171901.8 0 0 0 0 0 0 0 0 0 0 0 0 738553 0 220755.7 185516.8 0 2110814.2 0 0 0 0 0 0 0 2054231.5 0 21269.1 0 0 267089 1334077.2 1376364.7 0 0 779198.6 0 0 4080651.1 1395036.4 0 0 0 0 330863.6 0 0 0 0 0 0 0 0 0 0 329237.5 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 2205979.8 0 0 649322.8 0 0 0 0 0 0 0 0 0 0 0 0 517258.7 546530.2 0 0 0 1542290.6 0 0 0 0 0 0 0 0 0 0 0 0 482647.6 519858.2 0 1586374.6 0 0 0 0 0 92266.6 0 0 0 1727421.2 0 0 0 0 0 0 0 0 176.093_72 C10851;C10898 Calystegin B2;Calystegine B2;2-Benzimidazolylguanidine M+H;M+H Multiple InChIKey=FXFBVZOJVHCEDO-UHFFFAOYNA-N;NA 176.093 72 3;3 176.103_82.8 675748550.9 472786832.3 462490625.9 447335888.9 391058271 560138586.7 404174536.3 314193691.6 528497792.7 439033665 334477622.2 323254216.6 287486399.3 455795010.6 371907856.7 155694758.3 354535174.8 529889010.3 724314100.4 449592052.3 531104951.8 600513571.3 361930707.6 327379703.7 563410366.7 488655808.3 480857584.7 629901816 918247757 494557947.8 448887304.7 475724868.9 550019766 380597261.1 610349703.6 437001836.9 330449798 422669459 351814282.2 338515680.6 230012630.9 411612675.9 409856651 337884968.6 396289906.1 573878115.3 285549958.4 410392064.8 421487635.1 399494840.6 489149845.8 572960944 658295159.2 656308748.6 314117450.2 394798968.5 347288731.1 357769668.7 377963396.4 507994326.9 576407064.3 672901036.9 402635204.8 297454399.6 517954591 690809509.9 440690650.3 396956251.1 667056282.9 471611007.7 530653613.5 494181302.4 392927495 601384830.9 567041320.5 568257771.6 363088568.4 446073022 691215646.3 768615824.6 500141348.4 645979867.7 530241790.2 227467678 379346558.1 338684165.5 435935006.7 319744500.9 565044961.1 200793702.1 304463057.3 343979069.7 350381792.8 384320261.8 327253653.3 477772919 520589517.5 386549261.2 382087720 443476561.9 472109954.4 448250719.9 434385607.7 491684836.5 740115456 469503354.2 476901607.7 411059313.6 467358768.9 718684794.9 437542682.9 405079495.3 523600723.1 400517594.5 614837971.2 428954777.7 532124583.6 254159212.1 359044252.7 386855250.4 319496200.1 428829448.1 461924744.1 431516171.9 403560741 367474653.7 568204690.1 369822982.4 297332474.9 379758625.2 357826825.1 614381736.5 386103982.6 469375048.8 431002851.4 480449197.2 318011359.3 262606637.2 335510032.1 317666718 384038644.7 524635217.9 379505105.8 227496543.8 548654975.1 517302951.1 745130661.8 737377335.7 829065802.2 468518066.6 695382890.9 185847516 371319337.8 267875885.6 306988034.8 259309900.4 355584763.3 303670568.5 304773620.8 487095618.4 495027050 539099630.4 301435909.8 435660120.2 389729207.3 738108043 358565970.8 379424732.3 569801530.5 376497960.2 421560228.9 420739504.5 444143457.4 651938327.9 256409195.9 319349677.6 485919428.9 566615614.6 563230449.2 632672458.7 820803149.6 505347663.8 313067160.4 389495563.6 319075756.8 342276503 507140572.5 527290623.9 553060715.3 426895751.7 387716261.8 326830613.4 459047248.5 414647264.7 620148916 456646727.9 575444662.5 353831338 471330490.5 465204016.2 422972569.2 401167336.3 518379819.5 313075855.1 637437933.7 386820453.3 408076405.9 512428175.7 585779915.7 291431977 694416354.3 558748049.2 671394583.1 681233048.2 720516715.2 473054704.5 762976078 361668433.1 456482372.6 650294999.3 409399216.6 578071674.2 501829449.6 495928075.1 458893090.8 462398772.5 483870275.8 563252332.1 240345546.5 416271895.6 359558006.6 420891101.1 327320431 230788858.1 343819492.4 366869985.8 294166122 386217965 348581930.6 454468667.1 352076205 541449799.7 239269675.6 347190370.3 323484952.4 339508504.4 464425419.6 176.103_82.8 C00327 L-Citrulline;2-Amino-5-ureidovaleric acid;Citrulline M+H Unique InChIKey=RHGKLRLOHDJJDR-BYPYZUCNSA-N 176.103 82.8 1 176.1112_69.2 1359175.4 0 0 0 0 0 1453447.2 1062349.1 1215016 977538.8 0 0 577214.4 0 849816.5 0 805787 0 691532.8 0 1310834.8 1246559.5 1303203.7 0 0 0 569813.7 0 1637858.6 1205723.8 828423.4 1040871.7 1004994.6 1161179.6 0 1016733.7 0 0 0 0 0 808045.3 0 0 0 1299706.5 0 8285586.7 0 0 0 0 1797480.7 721307.9 855140.8 0 0 0 1757519.1 870988.5 0 0 0 0 765733.2 0 0 0 0 0 0 995144.1 0 0 0 0 711170.2 0 0 0 0 0 0 0 0 1194814.2 0 237808.3 0 0 2374554.6 0 0 0 0 0 0 0 0 1122689.1 0 0 3128204.1 0 356894.6 575962.3 0 0 479277 0 0 0 0 0 0 0 0 0 0 1242167.7 0 0 272088.9 0 0 0 0 0 0 0 0 3761323.5 0 0 0 4045320.1 0 0 1251469.8 0 471521.3 0 0 0 576956.3 0 0 0 2214102.5 0 0 0 3764228.7 453702.2 0 0 0 0 754361.6 0 0 1916959.8 0 0 0 587672.2 0 0 0 0 0 2274242.4 0 0 0 591501.2 0 0 795208.4 0 0 0 0 0 0 0 1055650.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 594400.6 0 0 0 0 0 0 0 0 1303657.1 0 4387743.7 0 0 436978.2 0 0 0 0 0 0 963793.9 0 0 3626363.3 0 0 0 0 0 0 0 0 847963 0 0 0 0 0 0 0 0 0 0 176.1112_69.2 C17249 7-Methylthioheptanaldoxime;7-(Methylsulfanyl)heptanal oxime M+H Unique NA 176.1112 69.2 3 176.116_89 23628428.9 15925452.8 18990113.1 19180690.9 14838174.4 22925628.3 22276091.4 17274960.4 22105014.3 16958075.7 20700226.6 15102010.8 9783735 16474347.1 15244613.6 12057976.3 21088848.2 10054625.5 23572455.3 21022140.2 16494417.8 24247767.4 18990556.7 22539223.2 19346792.6 22778575.2 19082606.2 3874121 36216741.5 22940876.2 23687752.1 21396126.9 17225265.1 13696549.4 22399149.8 16620315 19243378.4 16542772.9 25422562.7 10667093.9 12183433.2 16717640.9 14043983.8 20442336.4 17679026.4 31410528 20765065.7 26851322.2 15701323.8 15305356.5 20691334.2 23097945.5 26264823.4 30287624.8 11669638.9 13556871.1 20109253.5 20447443.3 11489298.9 18249455.2 19568755.4 30852564.4 18517314.4 15733218.4 22946592.8 28092357.4 27183687.3 21066223.4 14627740.1 29928546 19967075.9 14028209 16181852.8 25570566.2 25180310.2 25132938.6 17375883.3 23086016.9 22089094.3 23917426.7 18886010.2 28520860.4 32175568.1 14449007 15806985.2 28803025.4 14119398 14464797.6 17085618.2 11906806.5 17096792 11510944.9 0 18892692.5 18444252.4 20361302.8 15814491.8 15831377.2 17453592.5 19302183.3 20748804.1 17732401.2 17376094.1 25546944.5 25604393.9 22636053.3 24329411.5 16013433.8 20915103.9 34187884 25037194.3 22299661.1 23829662.4 20661764.7 23635607.2 17280683 19000790.7 17784041.3 13574813.2 15669643 13566990.6 23519145.4 17338697.2 17294849.5 17141232.1 10460841.5 29066101.6 19747513.8 12526275.5 22587429.4 13035154.4 14416624.3 18665032.4 16799436.3 13918776.9 14293896 15566012.9 37185697.5 19563089.5 17504083.6 17886425.7 14348673.1 13624359.8 12452642.7 17598676.8 18396127.9 26287001.5 22756303.8 31177878.7 17794801.1 30538759 5342953.8 11212938.4 10170424 15922240.9 9731818.9 16201918.5 15551173 11972043.2 19495888.4 17133313.2 19251857.9 12124994.7 16051813.9 14354705.2 21722289.9 14775440.5 17608149.9 21428847.3 23714788.9 21716063 20733191.4 15272376 28587571.6 8128734.7 20730648.3 23016104 30293125.9 26057142.4 26815953.8 26574679.3 13592933.2 15287669.4 21841281.1 26871855.2 17307525 21456387.6 17861885 20610729.7 14969471.5 16127965.6 19760109.8 16345755.8 26789064.3 19945907.6 22271691.3 20995091.8 19292963.9 18091816.2 18075486.3 14496896.2 13367323.8 27326204.6 18332732.5 23643643.4 21571084.8 22875612.3 25448271.2 26622700.9 13140896.1 20722337.1 20969377.9 18797879.1 32831500.3 28341974.6 26946813.9 26112736.9 16115245.5 15850185.4 21333892.2 21189898.8 21123759.8 23006412.3 21774835.2 20623100.4 27124751 26222980.8 24513836.9 16237572.8 16007438.1 14386071.8 7347305 15014365.4 15846808.2 0 16536727.4 11714891.5 20041556.5 12015761.6 15724346.9 13104354.4 20776318.6 15305443.8 13123909.1 12631105.3 12037664.2 17401083.5 176.116_89 C00062;C00792;C02385 L-Arginine;(S)-2-Amino-5-guanidinovaleric acid;L-Arg;D-Arginine;D-2-Amino-5-guanidinovaleric acid;Amino acid(Arg-);Arginine;2-Amino-5-guanidinovaleric acid M_[+2];M_[+2];M_[+2] Multiple InChIKey=ODKSFYDXXFIFQN-BYPYZUCNSA-N;InChIKey=ODKSFYDXXFIFQN-SCSAIBSYSA-N;NA 176.116 89 2;2;2 176.1223_83.9 109432658.6 73340675.6 79488446.5 76557590.7 65696694.4 101177968.7 107873276.9 77078983.1 104394205.4 78335561.6 91731287.4 65210167.4 43594544.6 76604539.2 64957656.9 51446264.9 101951351.4 45290999.7 97581302.8 104999607.2 72676829.4 120800072.2 92781569.3 105565200.3 80116670.8 91796383.4 91724366.4 12120480 162966870.7 112381686.9 117117088.2 108326957.9 75983609.1 62886265.3 111252121 76103149.6 101911866.5 72352665.2 112857047.3 51759505 54555660.5 76396005.7 61335157.3 97617744.8 85770524.5 139286243.5 105232523.1 121853912.1 65047685.2 58673638 96814339 90750068.8 137253097.2 145211132.2 65863257.8 62837736 89602764.4 110543526.9 58788455.8 94309698.8 89598435.8 138174389.6 86089424.6 67689702.8 112011544.7 134696998.2 127699332.3 93033965.8 70807122.1 123158063.9 86351748 65119952.5 75628085.2 110244741.1 119994963.6 124301875.2 74718195.2 111791753.3 108942840.2 113629006.2 86171340.8 131377704.1 143249568.9 70470285 77127051.2 135522330 68486203.2 72706769 71931785.7 50094232.4 75786389.4 53799139.1 21459060.9 94361523.1 76125330.8 95551657.9 76649916.8 67232111.9 67118120.3 92067259.6 98816907.9 94417793.1 81499117.7 125352371 125073757.9 93327338.2 105970177.6 78538868.5 94919464.7 163842698.1 105000459.4 87598073.2 105236806.1 89515253.2 96853730.4 75464667 78742817.2 82046294.6 57190379.8 77886930.8 60809368 121806812.1 81729600.9 65716760.1 90005877.2 49062228.3 135478444.6 86731623.3 56180512.6 112543655.5 58929244.1 70800718.9 76772893.9 86027212.5 55995049.9 62415633.9 75614791.5 175853338.2 81708623.9 68668551.8 75826816.3 59891050.9 66643985.4 60063864.1 78176048.3 87251612.6 107522264.3 123073836.1 149541774.6 85435923.1 142537988.8 21587657.2 53683026.3 47279212.6 72304726.5 42411381.1 75894736.2 75927085.6 50337768.4 100515744.5 77201950 75719942.7 50976242.5 70791409.7 67509625.6 90191071.9 72118306.9 73562640.7 98261429.7 118393311.9 91299569.9 95946515.6 67187108.4 132728597.7 39663076.3 96153409.8 115300695.5 139178138.6 118589062.5 149413699.3 117482918 57062111.5 62008972.2 99665812.5 108581290.3 78895391.1 87458781.2 82497424.8 101026423.5 73253801 71974240.5 92514019.6 83163091.4 130855005.7 88264212.1 97583612.9 92411916.4 83954142.5 78559240.7 72517375.2 64880252.7 58604596.7 124311328.5 77974126.5 105921521.8 93982210.4 103851682.4 125998783.9 136500336.8 64973276.6 93529206.2 101353459.6 103293594.8 140916827.1 133993324.3 130720075.4 112871205 62706166.9 70976928.1 93078353.6 97156779.2 104604230.4 105178546.4 83316208.3 86365218.5 108073174.1 113816603.1 100277771.6 87606409.4 75592380.7 59492006.3 30246551.4 67012189.9 64507138.5 156097208.9 78462611.3 52503705.5 90667381.2 51025757.7 67568365.5 59247767.8 95858853.3 66351781.7 53504233.1 65786413.2 55212565 75654634.1 176.1223_83.9 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_[+2];M_[+2];M_[+2] Multiple InChIKey=ODKSFYDXXFIFQN-BYPYZUCNSA-N;InChIKey=ODKSFYDXXFIFQN-SCSAIBSYSA-N;NA 176.1223 83.9 2;2;2 176.1252_81.9 1744973.5 0 0 0 0 1432174.3 0 1288883.4 1767224.2 0 0 0 811238.9 0 762279.2 1045736 1205402.3 0 1329903.6 1919096.6 1831036.9 2447775.5 711286.8 1564547.4 0 0 1278247.2 0 2949430.3 1290813.8 0 1625259.4 0 0 0 903652.4 1143328 1057678.3 1398802.9 0 0 966217.7 0 1951517.8 1390464.9 1830870.2 1671458.4 1691797.2 1067452.3 0 0 0 0 0 1116675.8 0 1280210.6 1508822.9 0 1545996.9 2424838 0 0 0 1900393.9 0 1859097.3 1624439.3 0 0 1250893.8 1581233.5 0 0 0 0 1214500.8 0 1086908 1810627.4 1433468.4 2722539 2756493.9 0 0 1681539.2 0 0 0 871082.7 892523.3 0 0 1343027.1 0 0 0 0 0 0 0 0 0 2922268.8 1642094.1 1633498.6 0 0 1407719.1 0 0 0 0 0 0 0 0 1443617.7 0 0 0 0 793334 0 1399211.4 833598.6 0 1572593.5 866803.7 0 0 1212773.5 1291818.8 0 0 0 1161218.7 0 1535535.4 0 1171356.7 0 0 0 1522058.5 0 0 0 0 1483704.3 975211.6 0 0 838427.6 2002098.7 0 0 0 965518.3 1423717.6 1681942.4 0 0 0 0 1377469.5 1127426.1 1544951.3 0 1635192.3 2406968.2 975876.9 0 0 562958 1269180.5 0 0 1639619.6 1941088.3 2850993.4 0 0 0 0 0 0 0 0 0 0 1356798.7 0 1470253.6 0 1450081.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1892874.9 2190345.5 2517602.4 0 2198895.4 0 1337413 0 0 0 0 0 0 1554840.7 1582368.8 0 0 1187790.3 1502115.4 0 0 0 0 0 1080675.2 668666.6 0 0 1056856.4 0 1527261 0 0 902109.1 0 0 176.1252_81.9 C06961;C07163;C15107;C15217 Diphenidol;Methadone;3-Methoxyestra-135(10)16-tetraene;4-1-Ethyl-2-(4-methylphenyl)butylphenol;3-(p-Phenyl)-4-(p-tolyl)hexane M+ACN+2H;M+ACN+2H;M+2ACN+2H;M+2ACN+2H Multiple InChIKey=OGAKLTJNUQRZJU-UHFFFAOYSA-N;InChIKey=USSIQXCVUWKGNF-UHFFFAOYSA-N;NA;NA 176.1252 81.9 4;4;4;4 176.1282_43.3 7266172.1 8222577.3 5169319.2 8644626.3 4024871 13485852.1 5989200.5 6486033 5530490.6 4577045.5 19558471.8 5285823.5 3760198.1 4070909.4 43936257.5 5848019.9 6241310.2 5988074.8 3983172.2 4986672.2 2672567.4 28581106.9 7576839 6656162.1 2041088.8 6160006.4 6227797.4 3711533.1 32362521.7 13892320.2 6873708.1 6420043.9 3129583.6 2131685.2 0 5026193.9 6140418 3205365.5 8725128.3 3201137.3 6192873.4 4821036.1 36207579.7 5034556.4 5542114.5 13751826.1 2900331.1 3737615.9 8249998.2 6181724.2 10857226.4 10121986.2 5923858.8 6252800.6 5198900.9 17163638.8 6298656.3 5189682.5 7213557.8 5979599.7 6331354.3 6998996.4 19265178.1 6063968.3 4578683.4 4962665.5 13519944.3 7155620.1 5920236 6352515.3 5744832.8 5829960.9 6960344.6 0 6187801.7 7054705.9 4365171.3 6045682.5 5937273.6 9077565.6 4317743.2 11985321.2 58201380.1 10922326.3 4308306.8 9216320.5 4767675.3 35843625.5 6490737.6 13486872 4959085.7 4775459.7 3145456.2 4376322.9 10869208 4433222.2 5279648.3 5218769.2 4691372.2 6852404 15802227.2 9376029.1 13177690.8 6869096.2 4847577.6 6674330.8 3967095.7 6315952.8 2497601 7548087.2 8567788.4 10715273.5 12308531.6 12760640 4552009.9 8617346.7 3093119.6 11805707.3 2351291.6 3181303.8 0 13953332.9 6025855.5 12313579.2 403428.5 15503594.7 0 10032391.3 2949612.8 11811824.7 5410207.3 7310153.4 9447369.7 790361.9 8164579.1 8330991.5 15328647 0 8699499.9 11049617.8 2820773.8 6173381.1 1333080.2 11266866.5 7358746.2 5862276 13729938.6 19952945.6 22379551 9724902.6 9905565 0 9864679.6 5981313.7 29222371.4 5912122.6 11069239.4 10927450.5 9914872.9 9168202.2 1897767.3 14820771.2 4791212.1 5820311.7 8412678.6 0 35738272.5 8370718.4 2954942.3 0 7813268.2 7752327.2 9443995.2 15008260.9 5906658.2 13147552.7 4866886.6 632214 10031252.2 3737287.3 3668943.5 0 9340359.1 13546976.7 15564302 7397472 7421396.8 4840667.1 2396842.2 5798110.8 12775245.8 10878342.8 1039255.4 8567557.6 8441320.7 6196577.8 6751375.9 8899528 8798809.7 8918058.1 5950355.1 6819689.8 2706417.3 7758976.7 3455233.5 3407577.7 5901309.6 4449166 3896135.8 6168015.1 0 0 13557744.7 4305474.6 3216231.5 7042723.5 1390400 35667601 21282708.6 3686214.3 6028841.5 3904711.6 7402041 5686121 3908992.2 10390373.2 18504745.5 8909201.4 6672852.8 7070539.8 34521563.9 10113544.6 19502115.8 1836172.9 663539.7 12796416.4 9849901.5 2578083.4 4692724.5 1652267.5 7883234.7 4268259.2 10390837.5 8451130.6 9368361.8 9436818.3 16265950.2 176.1282_43.3 - - - - - 176.1282 43.3 4 176.1466_81 5153768.2 2598733.3 1877986.6 0 2271398.9 0 3891840.6 0 2403040 4481284 808425.6 0 1921842.1 1564176.6 2384744.6 0 1635767.5 1449482.1 2286021.9 2409688.4 1762793.7 1263869.4 2321314.7 0 2531505.3 1913407.6 2017158.3 2625919.5 3965432.1 1450052.7 0 2886442.3 4379096.2 0 0 2602333.9 1442205.3 0 0 2058072 0 1228217.5 0 0 3636691.7 2248484.1 744127.4 1685533.8 986404.2 0 2909980.4 3148478.4 3525092.8 3706129.1 2532727.3 0 2632440.4 2614288.9 4013365.9 1315068 1501486.5 2785727.5 2329294.8 2566787.4 2292943.7 3715451.7 0 1646630.6 6177436.8 3124110.4 1805301.9 3026407.4 1582477 3938773.2 0 2446812.5 2851042 4057597.6 2562960.9 2326150.7 1563644.5 2530355.8 2789681.8 0 1112178.8 934864.8 0 1365876.9 0 0 920278.6 589069.8 0 2388601.7 839709.6 0 3132492.1 0 0 2714837.7 2234679.7 0 1636966.9 2315051.7 2488222.1 1655238.7 2470001.2 3578706.5 2156249.8 3598930.9 2748128.2 0 0 1386805 4260657.7 2912111.8 0 693777.5 2564522.9 0 1429799.5 1583127.9 1581425.5 0 3470230.4 0 0 643747.4 1384044.7 0 0 4660725.1 2990988.1 0 2060084.7 2858944.1 0 0 0 0 1786100.6 3035358 2223603.2 1173141 1793409.5 2628858.7 2950054 2559677 6019914.4 2609243.8 4474955.9 0 1874487.2 1546281.8 3515189.9 802206.9 0 0 1618615.9 2569610.6 2348398 0 0 0 2068065.8 3356358.2 2040569.7 0 0 1748403.6 0 0 1874804.3 0 636225.9 0 1187042.6 0 2578518.8 5650410.1 2901018 1952990.1 0 0 0 0 2546665.4 0 0 0 0 1598377.4 0 1304745.1 0 3815031.2 0 0 0 2665011.9 0 1677398.5 0 1823151.3 2855523.4 2652515.8 2564926.9 2554035.8 0 1279675.7 3847652.3 3677043.2 7427072.6 2118910.5 2465563 1901644.8 0 1990191.5 0 3689293 0 0 1948742.2 0 1614921.6 3062224.3 0 0 2719002 0 0 1436985.1 0 1786886.5 0 0 2418939.8 2005729.3 1446812.5 1655987.4 2031904.8 1582425.2 0 0 1066495.1 0 1722337.2 176.1466_81 - - - - - 176.1466 81 4 176.935_51.6 1786685.6 2220375.9 0 5173689.3 0 0 689373.7 0 3100323.6 0 0 1396072.5 0 5099212.2 1572287.3 916869.8 3081179.6 2391063.5 0 3429389.3 3352544.9 1582350.4 4184459.2 0 1001569.2 0 0 0 1171237.3 0 667536.5 803635.5 0 1207427.5 1455691.8 0 0 1420978.7 843350.5 0 730551.3 869113.6 926241.2 2149475.1 0 2742457.2 1151165.9 629921.5 0 0 5932941.8 0 0 0 2841400.1 1777943.5 1354021.6 978450 2790485.9 1172871 2013162.9 0 1386294.7 1633355.9 2016528.9 9341937.9 2352911.3 816159 2396847.4 1213028 0 1308471 1737226.7 2739663.4 0 0 3541819.5 3263481.4 1752958.1 1760370.4 0 1550418.8 2473094.1 1522190.5 1253309.1 2122271 1188982.3 0 783385.9 647508.9 2548512.1 0 771298.2 1992309.7 1505435.3 773416.4 1283075.5 0 2411197.4 0 0 3117954.7 5481433.8 2198777.7 2132904.5 2203126.9 809447.7 2030865.2 2440566.4 1368048.6 1911909.7 1070485.7 1244221.9 1002646.5 0 2086707.1 0 0 1365296 1654706.8 0 0 685837.4 3539926.4 1662002 2555246.6 0 773754.1 0 1302049.3 729378.4 0 0 890380.9 790953.7 0 0 0 1192159.5 6317646.5 0 766702 0 0 0 573656.5 0 0 0 0 0 2520244.1 1169161.7 0 1213838.2 1833881.9 980598.1 885447.4 2102206.4 1423911.3 1124726.2 1289784.7 0 906123.1 0 0 905306 1398891.8 0 1277861.5 1469318.7 2136847.1 0 0 5008075.5 0 0 1623568.8 1579978.7 1292531.1 0 877543.2 1297464.6 2105539.4 1211340.9 0 1102290.5 967257.1 1709001.1 1335271.4 1993236.8 1234090.7 769854.8 0 7100337.9 5488173.4 0 0 0 0 0 0 2437368.2 1968210.9 3572115.7 1717729.9 3474851.1 69450.1 2082533.6 0 3135115 3245795.2 653630.6 3288429.2 2328594.6 1391380.8 2109230.1 2748835.5 1326384.9 1303590 0 1605237.5 3245680.5 0 2215639.2 1322753.2 0 2649140.9 976691.9 1224717.4 2840633.6 715468.6 1823628.2 409072.2 0 751789.2 809640.2 529016.7 0 736490.9 1339566.5 1252388.6 5142831.3 0 0 5562401.9 2406849.1 176.935_51.6 C14699 1-Hydroxychlordene;Chlordene hydroxide M+2H Unique NA 176.935 51.6 4 176.953_95.9 6615532.9 5165523.8 5344052.6 5259185.7 7647806.6 7792284.5 10299536.3 9684879.4 9947793.8 7082168.4 9042494.5 10229891.8 9241730.8 8766159.9 10644810.1 9780700.3 10176549.9 10513054.9 10305436.1 9516948.3 10038173.2 8929826.3 9227708.4 8269754.9 7588384.7 5209796.4 2537951.6 6097531 8416464.1 7731121.3 7951224.1 7373494.1 8366524 9111316.5 7087240.9 8200552.4 7330267.4 10160476.1 9573267.1 6012020.6 11017528.5 7916595.9 8458944.3 7008886.3 7380399 8713276.1 8128444.2 7669358.6 6253567.7 4681753.2 868079.3 0 0 0 2148936.1 7210125.2 6821160.5 7633784.6 6327349.7 4483866.6 7368873.4 7081565 8016013.9 7968419.9 6674423.7 10267505.6 10099613.9 7827191.5 9218090.3 9464348.2 7833683.3 9256066 7902868.7 10540512.8 0 0 4678302.9 7701549.7 8660589.5 7836789.6 9085514.9 8404962.2 9791897.9 9659076.9 8433210 7945759.1 9953775.9 9944145.1 8745945.1 9095848.6 9396551.9 9377700.3 8308269.9 9662688.2 9468911.1 9916797.8 8845392.7 3350983.3 1406654.9 0 0 0 0 4280330.7 7693227.4 8227324 9521965.1 7755977.4 8295132.3 8788438.6 8756666 9164677.1 9332215.8 9185450.8 8589646.2 8474653.5 10364649.9 7882163.2 7962929.7 8312285.3 7594435.7 7581021.4 6846033.8 3511622.7 7627591.9 8983830.7 6213167.7 9298001 9683264.3 9010940.3 9356650.6 8509774.4 8544984.6 9201713.7 9145746.5 8393989.5 9881624.5 737878.1 9784906.8 9500728.9 8962201.4 9572670.7 9771461.5 8767893 9585942.3 8416406.5 762000.9 0 0 2350800.7 2560775.8 5213532.4 6958416.8 9348488 10952439.3 7901393.4 9055956.6 9254777.5 7759064.9 6804148.7 9602235.1 9541650.4 10723345.8 9808950.6 10182885 7318461 8280113.8 9431259.3 9787548.7 6761704.5 9452804.7 8855880.3 8701189.9 4097822.5 5720972 7356058.8 8471715.8 8685016.4 8027917.7 9714963.5 8363857.6 8422984 7982060.7 8866844.7 8697807.8 9298482.4 10304837.3 9072152.3 9069286.7 8491969.4 9360652.6 9457161.8 7109287.4 8894440.8 8360927.9 8084513.2 6118213.2 3168940.1 2042343.6 0 1143261.4 1611474.9 6734869.9 8444069 7438183.5 8127173.6 6432548.2 6197257.9 9013329.5 7881401.7 8718332.3 9073694.6 10985777.4 9133599.3 8780666.4 7158323.5 8671063.3 9316027.6 8781390 8910436.4 8422610.8 8320720.5 0 0 6083438.8 8309976.7 9170739.6 9238538.2 8518991.6 9398615.3 9011128.1 8810589.1 9281261.7 8735164 2067461.7 9707256.7 9137926.6 8548286 7215576.3 10139000.2 10021512 8620050.5 8511003 6444830.9 5755894.5 4505662.5 7397170 176.953_95.9 - - - - - 176.953 95.9 4 176.9718_294.8 5170558.3 3910157.6 2444595.2 2573994.4 6615923.7 7242938.9 6253538.6 7633128.2 4803322.9 6847586 6493259.2 6991824.7 6522665.7 6661855.7 6365795.5 6620392.1 6163874.4 5651886.3 6149471 5342585.7 5733679.4 5483779 5441262.7 5562084.1 4956796.2 1762494.9 1474875.9 3232116.4 3655814 4494100.9 4440131.5 4357747.9 4585483.8 4379517.5 3901973.2 4121157.2 4151877.5 4392071.8 3934016.4 4430643.5 3976745.6 4223216 4119734.3 3974424.4 3977418.7 3799926.6 3978555.2 3877430.8 2011695.9 1905575.5 0 0 0 0 49574.9 2802862.7 3494682.9 5135132.3 5052516 3613332.9 5416618.5 5160318.6 5829116.7 4731346.1 5058906.9 4858143.1 6070350 4448887.6 3572538.9 5092170.2 4683469.6 5290378.6 4187586.8 4228013.7 0 0 464223.5 1014875.8 3344866.4 3976517.2 4513552.6 4289019.8 2758112.6 4541749.5 4334612.5 4609662 5161629.1 5441732.3 4845557.2 3879075.4 4536182.5 5027860.6 4322583.6 4778702.3 4999538.3 5204201.1 5090455.8 0 0 0 0 0 0 1321007.7 2543713.2 1705817.2 4192065.9 3875120.3 3791959.4 3748939.4 5222225.8 5029496.4 4159444.2 5893850.4 4889012 5404969.5 5258804.1 5310532.7 5467057.2 5241918.2 4673501 6535746 4637202.4 52370.9 332436 4289366.1 3758325.6 4786567.7 4573356.5 5070617.1 4461088.8 4189932.9 4943640.3 4863967 4765296 5673248.9 4537878.5 2753711.4 4494662.6 4278657.9 4228898.5 4547675.8 4379015 4293613.9 4761700.1 4775301.9 0 0 0 0 0 520713.7 1997266.9 3558786.3 4629781.8 4424971.1 4336596.2 4489126.4 5542059.9 5573466.7 5287295.2 5225048.8 5878159.2 5069474.7 5767544.9 5730800.1 5249629.9 2932737.3 5684570.3 5005100.6 5315114.9 5158281.2 3567378 0 239601.3 2314736.9 4736807.5 4072176.5 4752859.7 4095838.7 4902044.5 4256743.5 2652240.8 2820610.7 4389870.5 4363795.9 5054715 2869003.7 4101596.4 3969651.5 4070530.2 3731338.3 4071237.7 4279270.8 4292017.4 3646666.7 0 962385.6 0 0 0 0 1227972.4 2218239.8 3612951.1 4553425.4 4458948.4 4204505.3 4470842.5 5005817.1 4750443.7 4921240.4 3985976.6 4456059.4 5118810.5 4945788.5 4124034.1 4961103.9 5691526.2 4758834.4 4759496.9 5026477.7 0 0 1405504.8 2545303.2 4143208 2327631 4232339.3 4661695.9 4509815.8 4082679.5 4890815.4 4794871.2 4038867.5 4751044.7 5048446 5584051.9 5350627.8 4967122.2 5119069.4 4488550.9 5161651.3 1667247.8 738532.9 1736219.5 2047499.8 176.9718_294.8 - - - - - 176.9718 294.8 4 176.972_19.5 148120.8 153319.1 116166.7 107851 148594.2 212872.2 266956.9 271623.7 262747.7 235587.5 265673.5 369688.6 223749.5 224958 272078.2 251613.3 257584.5 222146 268206.2 232335.6 203209 206591.4 177410.8 188100.8 184820.7 107937.6 1628934.2 62690.9 113165.8 223675.1 134452.5 137187.1 155995.4 136127 138552.1 142794.7 126859 144409.5 141196.7 143011.4 176300.7 130805.4 144852.3 130518.9 119219.9 129821.5 146443.9 125066.1 210443.9 56728.8 0 0 0 0 41960 53552.8 79596.9 114136.5 137035.2 160396.8 152378.1 185536.3 181950.4 158449.7 174297.8 167081.5 174886.5 207553.4 195383.1 201272.3 200495 185969.1 182749.3 171716 0 0 144594.6 978440.3 105600.1 322766.8 164892.9 131678.3 132173.1 153702.4 113015.4 183205.8 165378.6 194314.9 203094.9 124563.6 167192.1 175555.9 182307.4 233427.8 192513.2 207112.9 207105.2 0 0 0 0 0 0 366331.1 60308.2 123585.9 132628.5 133176 104024.9 125916.9 168682.2 171749.2 163807.2 199124.9 164028.7 182118.5 155528.5 146272.6 162823.6 207638.4 170790.4 144877.3 159703.4 1362509.3 37782.2 124840.8 233645.7 133624.6 163464.5 145181.9 143012.8 123107 130222.1 181627.6 143291.3 159871.4 149132.3 557894.4 203046.6 143230.5 149579.6 143158.9 145063.7 143041.1 157599.5 138943.3 0 0 0 0 0 0 28721.6 142455.3 215039.7 126035 192432.8 172061.8 206415.6 197432.5 182268.3 203590.2 180200.7 199199.5 238873.9 233715.3 217484.2 219544.8 204636.1 177577.8 218716.2 183174.8 211739.2 0 0 881791.7 137791.3 116442.1 107698.1 106924 161875.5 131766.7 105888.3 211492.4 239408.1 168069.8 170001.1 140841.7 119615.6 190832.4 130102.5 171318 155731.8 214805.3 121107.7 154863.4 0 244479.1 0 0 0 0 0 138225.9 155760.8 138837.6 133877.2 137718.6 157044.8 154581.1 155824.8 136285.4 143606.1 137665.1 148227.1 148460.6 194966.2 142399.8 168763.1 148224.2 142573.1 137694.2 0 0 0 183675.6 121662.9 148352.1 131670.5 132928.1 129457.1 134849.1 141761 148031.3 303557.1 154163 151644.8 143313.2 164366.2 143076.3 149463.5 152398.6 146748 178083.4 0 119190 1527653.2 176.972_19.5 - - - - - 176.972 19.5 4 176.9846_294.4 2155700.9 2214646.6 939936.7 789086.6 1189302.9 1762435 1987615.1 1770371.1 1551561.8 1646581.4 1698267.3 1603462.3 1551436.5 1298016.6 1537637.6 1793247.8 1591487 1419991 1510740.7 1281492.5 1443913.1 1325550.8 1404379.8 1359685.9 1162061.5 0 0 0 756046.7 1071961.9 1123881.7 1012734.4 1229895.1 1102874.7 644695.6 1220671.8 1096160.5 1058523.6 1075639.3 808347.3 1134943 853670.4 893007.9 744653.7 982432.1 1022134.3 1204542.6 1186957.8 0 0 0 0 0 0 0 1090531 1527230.7 1629038.9 1108041.5 1633076.6 0 1582782.2 981194.5 942002.3 967868.7 1265713.6 1535235.8 1695717.3 0 1470142.1 1070054.8 937171.5 789798.1 943753.2 0 0 0 0 0 0 0 0 547301.8 606580 988142.3 832734.9 0 1215043.8 1126446.9 1210633.4 1093051.2 1884544 0 433502.2 800266.9 1330089.3 0 0 0 0 0 0 0 0 0 0 2141003 0 1352039.2 1554512.1 614026 868923.4 708711.5 1558107.8 747122.6 820479.5 1199644.4 1422894.9 911120.7 936182.7 1637239 0 821462.5 0 0 0 966007 1074988.3 832854.4 0 1107826.5 695560.8 837980.3 1420842.2 1199141.1 0 1076578.3 1189965.3 918007.4 1131401.2 1180698.3 1851258.3 1269035.4 927957.8 999936.8 1246338.3 0 0 0 0 0 0 0 785324.1 786459.2 1330446.4 1812330.9 0 0 1524978.6 1140338.1 983131.7 872034.5 1142380.9 1009056.3 0 1051811.9 1815723.3 1002422.7 839874.2 1449642.4 1296836.6 2090697.6 0 0 1585451.2 0 1249949.4 0 1622665.4 1220386.2 0 1311323.8 726990.7 550559.4 811943 0 0 1337634 0 885992.8 892681.6 1295166.5 0 619895.4 619111.8 0 0 0 0 0 0 0 0 925584.3 0 1171125.5 0 840795.4 0 0 651997.3 0 0 0 0 1621732.8 843236.4 0 0 1045917.7 1421422 0 0 0 0 0 0 0 789071.1 1116101.3 0 1063766 1588751.8 1685205.9 0 0 0 0 571103.3 0 0 1489097.9 0 0 0 0 176.9846_294.4 - - - - - 176.9846 294.4 4 176.9917_233.6 1116386.4 1096969.5 711621.7 1640298.1 660543.1 1816649.6 1477627 1219156.6 1090405.7 1398307.6 1129260.3 943004.5 998042.1 1703616 1156386.5 2131864.5 1198995.8 1959728.4 867683.2 881614.9 1041191.9 1074549.1 1690990.6 714033.3 630701.3 1517399.7 2019845.1 1002577.9 2009503.7 751505 698390.9 1670652.2 1741695.3 1640234.9 1121688.8 1233515.8 1684726.2 1198506.1 1789850.5 1174624.6 1721456.2 1205003.8 897358.3 1122443.1 1686210.2 1356391.1 655662.1 1647694.2 1724642.6 1258219.3 1314927.7 1426074 0 0 1639829.1 2239808.8 1511390.4 1662809.9 1813577.1 736923.5 1630380.5 1817862 856229.9 678731.8 1439439 1338211.8 908962.1 1139491.4 1329120.4 1231608.8 713918.4 1040701.5 612530.4 805879.9 1692625.5 1087917.1 583548.7 1364745.5 754042.9 1473627.9 1781720.2 1781841.7 1106297.9 1109007.4 1957621.3 1447385.7 1964235 1270863.6 1738321.4 1509100.4 870647.3 1093421.7 1155204.3 1851834.6 1197534 1324364.1 1111398.8 895995.4 1182068.1 0 1741261.3 446239.2 1048931.7 934685.8 1666278.8 1345489.6 911707.2 1458876.3 1197528.6 1630644.1 1652419.6 1111793.7 1259135.8 1199161.8 0 2164763.3 1789549.9 1660391.5 1737996.2 1106727.6 2088460.4 1303356.6 0 1365195.6 1782042 1337828.2 1101602 1835454.5 1496200.8 1806911.8 1345021.1 2092861.6 1815585.6 1364153.2 992034.3 2324669.2 1823187.8 1043786.3 1106401.9 1509902.6 815839.4 1034851.9 1340832.8 636511.2 1015068.5 1069766.5 1035778.7 818327.1 832838.6 1135166.9 1948275 664555.8 1411149 1944960.9 1424266.8 2156231.1 1764329 1017417.5 1137014.7 1944350.1 1083428.2 1619363.5 1254113.8 1243077.2 1354107.4 1022993.3 1219341.7 2024027 1542996.5 1871045.2 529765 1119810.1 1249257.6 616662.5 1042608.9 1430629.1 1092232.4 1245414.8 543944.5 1041715.6 1425206.4 1352401.5 588263.4 1538786.1 1906806.3 1328729.4 1025999.9 1566114.7 1430750.5 1395510.1 999001.4 2141829.7 1777598.1 1029814 1790108.6 1392489.7 1253372.8 0 0 872094.1 1251040.4 2658574 1778149.1 917449.4 1315177.1 1391969.6 538541.5 1689860.4 868291.9 828449 1644663.5 1861465.6 1180338.7 2040155.3 1161344 1946803.1 1365209.1 715089 1698436.7 1184361.4 1021498.4 1150176.5 656447 1700370 1262857.9 844380.2 1485099 1638321.6 997343.8 1609993.7 1412352 1251160.4 1525861.9 1400810.4 871512.2 1206376.8 973545.8 1214630.8 1349495.9 1578025.3 1300632.6 789169.5 1365786.8 0 1890859.1 1077528.6 1681817.5 176.9917_233.6 C02876;C03505;C03947 Propanoyl phosphate;Propionyl phosphate;Hydroxyacetone phosphate;Acetol phosphate;Glycerol 12-cyclic phosphate;132-Dioxaphospholane-4-methanol M+Na;M+Na;M+Na Multiple NA;NA;NA 176.9917 233.6 4;4;4 176.9998_43.9 9748108.9 18657679.4 0 0 5256679.1 1622767.4 791204.1 982484.3 2841125.3 6243786.2 8730072.5 1133684.7 2347197.8 1367924.4 7006076.9 1571602.3 8750968.3 9202678.5 1098997 4507001.9 1374981.4 0 504943.4 143937.3 586600.7 0 0 18842340.2 364915.8 542013.8 1201458.9 1857553.6 1095062.8 965718 5348211.7 1508654.8 2066295.4 0 1486450.8 4456051.7 1940363.6 2395008.1 251038.3 3789394.5 0 1625077 1888680.5 2412848.9 0 0 17117559.4 26312366.8 0 0 1244062.8 978707.2 1704811.7 2353670 1033328.2 1952388.2 2359455.8 0 2568167 0 1458624.5 3073071.2 1621862.4 3540261.3 3025184.4 2116616.9 832654.1 4457266.7 1306468.8 1934591.4 0 0 3424499.8 962565.4 2129089.8 2683379 0 8070389.5 2946322.8 1561977.4 1045747.9 974218.5 1317381.7 1585984.9 2835089.1 8114196.2 0 1013823.5 5160879.1 1405912.4 0 1160841.4 7371077.2 0 0 16832948.4 18749900.6 0 96514.3 4863856.8 2262858.7 2529931.9 1105000.8 8244186 379059.6 4357785.7 2153220.3 1545770.1 3935269.6 240542.2 3443504 3827442.5 736874.7 4018832.9 4874307 1435420.1 608256.3 0 3532069.5 0 1336878.2 3774858.9 2795149.6 1879728.5 558420.4 4088382.5 856093.3 1787172.9 2812441.2 10443908.6 1301658 605645.3 6252913.6 0 222674.4 0 6578108.3 8451177.4 1397265.2 0 1392547.2 2642405.8 0 0 23980188.7 18314925.7 0 0 2379977.8 10789242.9 2705783.8 790936.4 2371657.3 1250077.7 3096292.3 1845921.9 2874381.1 6752574.3 641490.8 1983921.3 1510710.1 1905936.6 2314202.3 1710811.3 1084957 15368598.5 939506.3 1003627.6 860235.9 387414.4 0 426472.5 1646073 871484.8 3532965.1 1642629 1417939.3 0 913282.5 1462148.4 8539948.7 2101730.3 1595085 1397551.1 1237535 2684146.3 3739237.3 1019989.9 2926175.1 9791483.4 2288335.9 0 0 10577096.1 21424504 18248336 0 3768074.2 1119074.5 1701448.4 903376.6 1110828.8 2033084 1388991.6 2767725.5 0 2216672 2030530.6 21282940.8 1103488.3 1832138.4 840195.4 1516792.2 1464592.9 2822299.4 0 4378957.6 2286518.1 0 0 1949671.1 4247224.1 1919617.3 2475622.1 0 6463345.4 2304587.9 12931225 862061.1 715191.4 0 1625256 2069389.5 1325821 1235499.3 1786301.6 1673688 1687844.1 4332456.4 0 0 15594254.7 2242945.9 176.9998_43.9 C08171;C19399 Sodium thiosalicylate;2-Mercapto-benzoic acid monosodium salt;26-Dichloro-para-phenylenediamine;26-Dichloro-14-benzenediamine M+H;M+H Multiple NA;NA 176.9998 43.9 3;3 177.0072_18 83033.3 170247.6 147502.8 105307.7 1348026.9 134665.2 49416.5 142211.1 69998.3 101230.6 223652.3 91724.2 124735.8 133816.3 95260.8 111750.3 59441.3 63119.5 161170.5 105988.6 86042 160712.2 143697.3 129449.6 132260.3 140239.6 83068.2 136425.9 163282.4 102697.5 48808.9 86608.2 70901.1 336748.1 154799.1 119042.5 61799.2 150101.9 124567.1 163489.1 130948.3 135362.7 77891.2 146383.6 116526.3 106004.5 135415.9 121356.9 202471.1 242892.4 94937.3 0 0 0 120408.3 110128.2 117869.6 114811.1 113883 104651.5 120742 111585.2 119141.3 115303.8 120074.7 121904 116193 123247.7 111399.4 127650.9 119483.7 106237.1 118973.1 105131.2 0 0 124014.5 106755.3 146707.8 122821.4 122452.7 135994.2 129837.8 112771.5 124848.7 114818.5 124661.5 1509015.7 117920.9 126469.4 122707.7 140509.1 136279.4 113745.3 124540 117044.2 198386.2 129165.6 139494.2 131959.3 0 148476.5 147318.3 164632.3 75474.7 230092.7 140422.7 128420.7 188495.2 1205600.9 130653.4 117176.3 124951 94953.1 79771.2 106851.8 98832.4 112853.3 90794.4 123067.1 132852.3 103255.7 145933.2 80247 84032.7 120059 156663.8 105783.2 114279.5 75025.2 182155.7 112516.5 256790.4 96134.8 102930.9 86506.6 155985.7 343365.8 139054.5 105907.9 78833.4 193246.7 95051.5 95554.6 78849.3 81373.5 96200.7 0 0 126835.7 71431.1 216007.7 121057.6 206008.7 69222.1 120289.5 95401.3 506553.9 161810.1 158796.6 29596.5 141309.7 60068.7 160037.1 91123.2 150819.7 97221.7 175719.3 52247.6 66453.1 83074.1 120643.1 0 82572.4 98997.8 197312.7 120914.7 120274.5 53767.1 171395.3 174297.5 156243.5 95119.9 180529.2 50049.5 211500.2 163619.3 136186.9 129602.4 223036.7 906637.1 154316.9 42145.6 98657.8 188439.1 220778.4 132260.9 136402.8 179252.2 116698.3 86911.3 170550.7 213006.1 70465.9 106398.2 738886.9 178898 109338.6 121164.2 113729.6 114546.1 60623.1 91097.8 70192 67337.4 146333.9 183613.6 151270.6 1249789.6 77990.7 124403.7 149589.9 161087.4 93753.5 161011.2 109240.3 145494.5 110829.9 105310.8 70510.6 33108.8 124372.5 136530.5 149824.8 211861.6 93150.2 86379.8 82759.6 82124.2 125771.9 129515 17804 145951.3 77485.4 181248.2 132493.6 87009.7 177.0072_18 C05690;C06647 Se-Methylselenomethionine;4-Chloroacetophenone;p-Chloroacetophenone M+H-2H2O;M+Na Multiple NA;NA 177.0072 18 4;4 177.0075_286.2 2754281 2010876.6 1266358.5 1836752.5 2259286.4 1382960.9 822605.6 1798482.6 1509914.4 1481451.3 1668455.8 1453605.4 2078715.7 1459264.5 1397415.3 1769058 2108410.3 2825677.4 1956476.3 2728370.9 2593199 2249734.2 1962998.9 1848275.2 1954374 2746080.4 3030835.8 1849228.2 1954313.8 2027592.7 2394156.1 1190199 3022064.5 2432198.7 2805852 2372328.1 2852041.4 2981863 2084270.2 2208791.2 2158430.4 2380767.6 2436887.7 2481477.6 3113418.3 2246088 2434270.8 2047122.4 2595731.4 2425578.1 1934293.8 1640885 3326195.9 4042397.8 2297491.7 1982202.6 2215866.7 1435491.2 1958354.7 2292919.8 2596011 2279271.1 2389710.7 1932018.7 3078648.6 2235310.2 1715565.1 2362605.6 2323789.4 1497781.5 2341532.9 2661981.4 2544764.1 2074957 1522333.6 2623011.8 1535374.9 1992876.1 2299031.7 1492764.9 2275031 2787933.6 2833506 2540925.5 2684808.8 1961043.6 1366032.1 2173087.5 1910476.1 2350530.9 2115775.1 1677024 2474000.5 2123727.4 2166382.6 1961929.7 2726944.6 2400339.4 1739726.5 2665507.3 2894446.5 2735780.5 2825799.1 1764554 2497780.3 2029935.7 2094273.9 2071546 2230499.4 2349323.4 1706051.9 2556978.6 2080848.9 1698001.3 1932571.3 2245965 2364850.2 1716050.5 2313031.2 2469315.4 2332802.1 2250447.4 1483981.3 1455835 2050666.4 1796798.2 1815695.7 2883814.5 2573931.6 2105067.6 1947798 1652618.5 2317397.2 2808794.9 1974951.2 2038841.5 2537010 1683562.9 2422726.6 2635350.1 2532467.4 2213287.6 2448955.4 2050042.4 2571231.9 795279.3 1956613.4 2939003.9 4495815 2908372.9 2544103.8 1833814.6 2490842.5 2267351.1 1125311.7 2718082.5 2815551.7 1972376.5 2672044.3 3253806.9 2808889.2 1911023.1 2666551.5 2746445.6 2884930.8 1493763.9 2757033.6 2691415.5 1974927.7 2341854.3 1558304.1 2004885.8 2377122.8 1865424.3 2162358.8 1819229.3 2841747.5 1790962.6 2461978.1 2729504.3 1049622.8 2035279.6 1807349 3082220.9 1323392.2 1609250.2 1656996.3 2583813.9 1823831.9 2197047.9 2411972.7 2268649.7 1594544.4 2675905.5 1774798.6 2059309.3 1429735.3 2046873.5 2424960.7 1813943.5 1489789 2306651.1 2647201.3 2064312.7 1215349.9 2953319.3 1744230.9 1592210.8 2494783.4 1751384.1 1982251.9 2709348 1866628.7 1559858.3 1512942.7 1949975.5 1955782.2 1868444 2435677.6 746219.3 2682126.5 2594145.2 2255954.5 2642972.3 3305728 1878504.1 2321500.3 2529441.3 2772768 2695051.8 2676810.3 2480735.8 2423375 2061161.8 1563338.1 2809158.9 2424459.9 1709954.9 3056665 2355969 3077164.6 2491606 1729529.9 2350953.2 2125949.1 1938961.4 2577446.4 177.0075_286.2 C05690;C06647 Se-Methylselenomethionine;4-Chloroacetophenone;p-Chloroacetophenone M+H-2H2O;M+Na Multiple NA;NA 177.0075 286.2 4;4 177.0248_85 8644552.5 4313262.3 4906616 4580150.4 7675115.3 10044285.8 9687032.7 9120683.1 11293138.6 8732241.5 9617214.1 10095252.1 9965555.6 9525402.2 11783809.5 10823556.2 9165352.2 9577361.1 9188259.6 9291374.8 9603015.9 10825748.5 9234186.7 8262015.5 8936775.5 4465771.3 4406988.5 9435314.8 9431497.7 8367602.7 9590904.3 8875390.5 8270958.6 8634050.4 10015526.5 8055585 8678682.7 9912686.1 10437205.3 10090729.4 10636277.4 9312517.5 11066980.3 7629695.6 9231008 9622912.9 9008125.6 7943460.4 4868625.6 4621558.3 3695654.2 11028193.7 3938930.6 5773605.2 8308554.3 9467280.5 9254489.6 10413747.7 8686928.9 10325147.3 9631481.7 6983574.5 9064828.2 8244149.1 8435559.9 9065420.1 7815409.3 9755063.3 8176305.6 8260073 7761768.3 10085665.3 11154252.8 8084638.8 4871469.2 2927254.4 7971443.6 10294448.3 7714722.1 6827560.2 8254522.1 6255161 9553572.3 11317198.3 9348401.5 8197119.9 10404206.3 9314090.6 10805179.9 9409272 11531423.6 9898177 11832467.1 9509695 9452856.4 8435202.7 8316441.5 4337874.9 6687577.3 6392308.5 8718531.5 9206502.9 7157574.8 8804556.5 6834423.7 7926055.2 6812021.1 8375766.1 6711416 6486678.3 9102179.8 9015865 8696486.3 8159940.7 5801125.1 8529391 7471555.6 5315362.1 9161114.5 7995383.7 10055165.5 6719219.2 8182730.4 3457334.3 9093388.2 8930397.6 7569727.6 8561342.9 6148739.1 8691380.3 9136182.4 8315599.5 11424750.4 11107773.5 9475803.6 9794570 9605922 13601976.2 10276372.5 8082676.6 10116886.9 9295110.2 10804390 10443185.2 11272513.4 13976758.7 11110994.7 11737710.4 9140173.8 6947468.3 8966534.2 1818803.3 7818608.3 8890359.2 8432271 8310758.1 8546794.9 9348755.3 7393555.1 9298414 7684227.5 8482771.5 6927402.4 9497182.6 11550807.3 11818236.5 9088524.1 10373325.7 9724894.1 9115889.3 9112160.3 11687947.6 10748423.9 4748874.5 2423059.6 8131585.6 7941056.4 10491170.9 9083246.3 6558600.2 8492270.3 12763265.1 10556255.8 9207835.6 9116104.5 9950724.6 10082137.2 10806565.8 9132247.3 9822741.4 9824534.5 9350618 8897334.3 9174429.7 8450185.7 8796437.2 9548662.7 10103996.6 6383326.3 6692646.7 5170700.8 8831079 7932132.1 10614266.2 7066214.2 9238771.6 9282907.9 9087775.6 10813665.3 8271281.2 10567039.2 9827457.8 7844076.4 7285999.6 7126387.2 8797821.2 10214364.1 11275678.2 9067657.6 8489084.6 9820063.3 10345050.6 5884724.2 11582549.7 10856423.5 6831906.3 8150592.3 7643725.1 9543443.1 10108175 10584145.3 11482220 9300964.9 9087977.3 9012158.3 9450822 9963202.5 9862040.2 8401640.7 10584389.7 12291554.6 8507443 10187689.1 4118602.2 3715246.2 3105948.8 8739524.4 177.0248_85 C00152;C01043;C01905;C02037;C02642;C08727;C16438;C19208;C19258;C19301 L-Asparagine;2-Aminosuccinamic acid;N-Carbamoylsarcosine;D-Asparagine;Glycylglycine;N-Glycylglycine;3-Ureidopropionate;3-Ureidopropanoate;beta-Ureidopropionic acid;N-Carbamoyl-beta-alanine;Petunidin;Petunidin chloride;Asparagine;Chloroprene;2-Chloro-13-butadiene;Methylazoxymethanol acetate;N-Nitroso-N-methylurethane M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2H;M+2Na-H;2M+H;M+2Na-H;M+2Na-H Multiple InChIKey=DCXYFEDJOCDNAF-REOHCLBHSA-N;InChIKey=SREKYKXYSQMOIB-UHFFFAOYSA-N;InChIKey=DCXYFEDJOCDNAF-UWTATZPHSA-N;InChIKey=YMAWOPBAYDPSLA-UHFFFAOYSA-N;InChIKey=JSJWCHRYRHKBBW-UHFFFAOYSA-N;InChIKey=QULMBDNPZCFSPR-UHFFFAOYSA-N;NA;NA;NA;NA 177.0248 85 4;4;4;4;4;4;4;4;4;4 177.0328_71.5 0 0 0 412040.3 0 0 353071.4 0 0 0 0 6708263.1 425839.7 355827.1 829405.2 0 0 0 419293.6 356317.2 0 0 0 0 495694.8 0 0 0 0 460171.2 444320.2 405577.6 0 0 368159.7 2659702.9 0 0 491309.9 0 646530 0 0 363690.2 0 0 0 423611.5 0 0 0 0 0 0 131538 0 514245.7 674094.3 0 3198526.1 0 0 0 639863.4 0 352183.1 903080.5 211645.7 0 0 0 0 0 5377760.5 0 0 0 0 0 510335 0 866982.1 0 872785.6 0 106737.5 0 0 11505.3 0 0 0 0 0 206146.7 0 0 0 0 0 0 0 0 0 0 0 0 0 1044971.1 365767.9 444048.7 398994.6 0 240934.6 0 362161.3 0 0 0 432750.4 0 0 377306.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307239.8 0 0 383431 0 0 5865258.1 0 0 0 0 0 0 0 660268.4 243345.1 0 1157730.1 0 0 0 418999.9 0 0 0 181182.1 0 0 0 0 0 0 0 0 0 0 0 496923.5 0 544005.6 2175464.8 0 0 0 0 590502.4 0 1641362 0 0 673690.7 0 0 1045201.7 477811.9 0 370526.2 0 0 407827.8 0 0 0 981838.1 0 0 2745135.4 0 0 0 164765.5 0 0 14716.7 1576934 0 0 0 138499.6 0 0 0 149206.7 0 0 0 0 208503.3 0 0 0 0 208319 0 264868.3 0 0 0 371643.9 0 0 0 0 0 318213.8 0 0 4655187.5 0 177.0328_71.5 C18903 Zoxamide M+H+NH4 Unique NA 177.0328 71.5 4 177.0509_98.9 0 4779077.3 4243381.8 3490515.4 1638496.3 902306.1 1795901.7 1369853.3 980191.2 905554.2 1771650.2 1131531.5 695504.4 753597.6 1555406.9 837839 746031.1 911228 644793.2 1012730.8 604974.9 1006493.5 1203154.3 1663822.8 703515.5 4409995 4318254.7 1331910.1 1256579.8 824509.5 907067.7 963648.1 861902 1227988.2 1389766.8 1213601.3 1113226.9 940760.8 1690902.1 522092.3 865479.8 1369400.5 958565.5 1050148.3 1513917.7 2196141.8 1256125 831305.7 2964598.7 2859568 6338291.8 8028503 5846558.6 5284144.8 1097964.3 1039001.2 1324510 1191654.9 1269632.1 1405474 1259116 1391624.1 1383995.2 1805436.1 1887491.2 1141065.9 879423.8 1187469 1087214.1 1282839.9 884410.5 846173.9 968009.2 1031826.1 3284277.4 4179398.9 1140203.5 1691684.3 1181249.1 1130014.8 1065419.7 2091387.3 1349383.6 1535102.4 1147277.4 1092111.8 864202.5 1257394 957554.5 836392 1263733 859751.8 785241 950042.4 1042752.9 1286560.6 934420 2450476.8 2389775.3 4115949.6 5570636.6 4371268 3363517.7 1353406.8 872811.6 1462088.1 1409334.8 920534.6 873142.3 1217277.9 1449391.6 1821513.3 1361873.4 1213472.7 1396593.4 899436.7 855451.9 1146519.6 1083707.2 603426.5 1461502.3 1661347.5 1081383.3 2684610.6 999933 739103.1 1575205.2 1256605.8 1227428.8 1204628.9 660460.2 915877.8 795523.1 1002597.7 911141.6 638025.5 1123085.6 1512104.6 1192466 1189760.6 1576797.5 1008393.1 1344286.5 1087556 1475418.5 2048115.8 5085157.7 4617868.5 7398679.4 4335984.5 1659419.2 426104.5 917685.9 858952.5 1095302.7 607506.9 435289.3 2821766.3 1699363.8 1138641.9 724269 618090.3 759832.1 609914 706666.7 1531590.6 1105329.9 5030577.3 1721871.1 2213970.7 1938191.9 1814792.9 737887.3 5178008.4 702002.4 1000684.9 1610889 1595373 1253351.4 1611752.5 1024031.9 1036324.8 741552.4 851327.1 1300627.6 963918.7 1765394.4 960902.5 2266352.3 662329.7 1392880.8 2181586.2 1031426.7 604271.4 1544681.6 990948.3 6930507.5 1901430.6 3562940.5 6652343.9 4125266.7 3607506 946203.2 964312.2 2612901.1 1924014.1 1229518.7 1217991.1 1416784.4 750454.8 1050016.5 1893050.3 48702.8 1659744.1 1132028.5 1585215 1181922.8 1875050 310462.7 666294.1 847442.2 872896.3 5126274.2 4655045.6 1247681.3 1310133.5 1582167.9 1343678 1291257.6 1024261.9 912108.2 1153828.4 600120.4 1152606.7 1192396.1 296083.4 2011272.5 2515720 545663.5 0 590240.9 814552.5 822836 2274278.9 2028180.2 2906182.9 1209305.1 177.0509_98.9 C00438;C04209 N-Carbamoyl-L-aspartate;3-(Carboxycarbonylamino)-L-alanine;N3-Oxalyl-L-23-diaminopropanoate;L-alpha-Amino-beta-oxalylaminopropionic acid;beta-ODAP M+H;M+H Multiple InChIKey=HLKXYZVTANABHZ-REOHCLBHSA-N;InChIKey=NEEQFPMRODQIKX-UHFFFAOYNA-N 177.0509 98.9 3;3 177.0546_244.3 1361439 1837564.7 1622450.3 861300.8 1238582.1 1398555.9 1840697.9 1330930.2 1621444.5 1054059.7 777451.2 1343957.2 1078614.3 1160921.9 1736011.3 1108229 1139493.8 481927.2 1574252.1 1294304.4 405237.9 1007967 1314208.4 2192593.9 1563216 1870968.3 1825952.9 1598085.3 1123098.9 867723 1397685.3 1927458.4 1477757.7 1967279.9 1836445.3 1378066.9 1398564.4 1323904.4 2018497.2 1301146.7 1068033.4 1337424.4 1223798.1 1497039.5 487351.7 2112094.6 1453092.8 1642576.3 2020731 1232220.9 1868340.5 0 0 0 1755490.2 1760008.4 907128.1 1598498.3 1627463 1223694.3 1793382.1 908060.5 1674998.2 1579210.5 1637483 1039153.4 1808007.2 642772.7 1631073.1 656933.2 1916693.9 1043953.3 1467943.9 1918587.6 1448770.9 0 1808471.7 1721486.6 1033317.5 1541798.9 1497126.5 1707712.7 1679480.2 1881987.1 712830.1 1589301.8 1632433.9 1339862.8 505005.2 1137108.3 982246.2 620601.9 1218006.7 1323092.5 1505183.9 1156751.6 1172404.3 2264382.8 1879925.7 1718631 1159198 786903.3 2044973.6 1815944.8 598457.1 1235096.4 1524141.4 1649379.5 1260177.6 1665777 2083575.6 1352510 1088400 1238767.2 1114773 850600.6 1406575.8 727325 1108377.1 1151371.3 1117202.5 1745803.9 1382163.8 1497474.5 1527663.9 792782.2 914472.1 1820081.8 1611409 1343042.5 443341.5 1188956.1 1332678.9 621688.6 1092956.2 1586630.7 1237448.4 899771.8 1533326.1 1809779.7 1502262.1 1695058.7 1669475.8 2365877.4 2116587.9 1489168.8 1479791.2 1379603.2 1256665.9 1660432.7 777787.7 1124889.6 1599421.8 1633208.3 1005121.6 754344.1 1602173.3 858860.8 954331.6 1477398.7 1301193.1 1935880.4 1008746.9 1292975.8 853617.8 1342984 1495733.9 1350735.6 1216244.8 604739.6 620933.9 838960.2 1361071.1 2372729.7 1722404.2 2105989.9 1338411.6 1364145.2 1611512.2 776308.9 1235562.4 1007640.7 2101307.7 1128209.6 1210516.8 1706267.5 1428203.1 1867788.8 1563726.2 1310740 1400560.7 2181365.1 1282525.5 1806110.6 1693576 1766103.9 1092832.1 1883837.2 1753842.3 1680736.1 1557927.5 1528264.7 1034626.3 928596.1 1044639.1 1727846.4 1655395.6 1373404.3 1525576 996376.3 525131.2 1735315.7 586264.7 1214706.6 1259071.6 1022123.2 2055580 1655016.6 1131169.6 929988.8 1741991 2116127.1 1759685.3 2248962.9 1588210.6 1034177.9 1793481 1415376.5 1628892.5 1505966.1 1052083.7 1578635.5 1401170.8 1217483.1 2138554 777699.4 2009589.5 1431192 1261181.5 1274513.5 2058271.4 751101.1 1295090.8 1411145.5 1917486.3 1251975.4 1127612.4 177.0546_244.3 C01173;C03081;C09268 138-Naphthalenertriol;138-Trihydroxynaphthalene;4-Methylumbelliferone;Hymecromone;Herniarin;7-Methoxycoumarin M+H;M+H;M+H Multiple NA;InChIKey=HSHNITRMYYLLCV-UHFFFAOYSA-N;InChIKey=LIIALPBMIOVAHH-UHFFFAOYSA-N 177.0546 244.3 3;3;3 177.0547_193.3 2038612 1878189.7 1638876.9 1406747.8 627835.7 1308179.1 1588402.4 1787828.1 1774307.5 1651120.6 1880968 891187.3 855972.4 862151.9 1367427.7 669085.2 1632112.8 1299398.4 1477429.9 1535530.7 1591637 1495606.8 1034070.4 1700985.3 1753343.3 2259900.1 2211110.8 1709740.2 1393791.1 1258591 1177050.5 2105969.5 1621377.3 1410035.6 948538.1 1356979.1 1195315.3 1451048.3 1075768.8 330906.8 1497545.6 2198578.4 1410616.8 1436314.8 1485119 1479258.3 1026123.5 1675908.7 1290165.7 1769064.5 1379183.4 0 0 0 1640590.1 1343301.7 595601.8 920127.3 1831497.4 1072691.5 2078545.5 1288054 1409005.4 1706672.2 2043478.4 1743160.1 2000662.1 1386574.3 908717.2 1774761.4 1532823.9 1968768.4 1297110.6 1677149.8 1732849.8 0 1013385.7 1482553 1655960.6 1429136.4 1238546 1748387.2 1343080.3 1556794.6 1786688.8 1436645.3 720595.2 1440066.8 609455.2 738321.5 1152006 1653342.5 1352917.4 1483687.5 1815552 1044979.5 1205836.1 2367485.6 1953926.4 1466397.3 0 2616717.8 1775874.5 1653718.3 1468367.2 1178236.3 794561.1 1116843.4 1913449.2 1724264.9 1390187.6 1142474.6 1253071.6 1233882.2 1809683.6 1735424.2 1691616.1 1602372.1 1050933 1354169 1904820.5 1942659.4 1446021.2 1600312.8 1398499.5 1483491.2 743801.9 1045877.1 1131986.7 1093628.4 1610422 1128842 1512169.5 1019671.3 1192944.9 909380.6 1852325.9 1868039.1 970646.2 1847414.1 1170845.9 1133916.8 1311446.7 2193923.8 1328076.7 2009702.2 781462.5 1156842.8 1411013.1 1109209.8 1998982.3 1028466.6 2288871.9 900177.9 1603050.9 1254162.6 1364962.1 1151264.5 1180825.6 1932372.8 1196187.8 849160.4 1505475.5 1459200.6 1656870.8 1838665.1 1588990.9 1227516.9 1300499.4 833229.1 1422644.5 1119256.4 1202050.7 2394033 1351830.1 1581740 1691116.2 1370346 1130645.7 1962378.3 2125391.5 1749746.9 1874376.5 945933.4 1480315.9 953677 1645827.6 1149838.3 1798321.3 2029435.3 661680.3 1067389.5 1421899 1363499.9 1982651.1 1167588.1 1449016.3 1370650.9 2074918.1 1817360.9 2085085.5 2396508.9 1227541 751603.4 1588934.3 1405952.1 1444482.4 1260134.6 1103839.4 1383144.2 1449847.8 1344427.1 1742407.3 1839233.2 1528678.2 1530903.4 1779551.1 1461521.2 950080.1 1466044 1279739.6 1529578.9 1081265 1972804 961458.9 1727073.9 2243679.7 981431.3 905505.3 483323.5 1583936.6 1342560.6 1675127.5 1073770.6 1904842.7 1219097.3 1321599 1403542.1 1692126 1894067.6 729455.8 1855002.2 1991495.8 1650298.3 1535632.5 1092977.3 1786057 177.0547_193.3 C01173;C03081;C09268 138-Naphthalenertriol;138-Trihydroxynaphthalene;4-Methylumbelliferone;Hymecromone;Herniarin;7-Methoxycoumarin M+H;M+H;M+H Multiple NA;InChIKey=HSHNITRMYYLLCV-UHFFFAOYSA-N;InChIKey=LIIALPBMIOVAHH-UHFFFAOYSA-N 177.0547 193.3 3;3;3 177.0611_94.5 5317483.8 6587633 4720597.4 4347388.5 4540507.9 4685721.5 6596180.8 2816366.6 4721263 3617317.4 4848638.1 3190538.5 3477124.7 3213162.4 3030558.5 3463120.4 3838070.7 6210954.5 6316628.3 5022004.4 5272027.1 5598170.9 4666291.7 3639296.6 5133182.9 3814873 4349439.9 11901560 6237136.2 5455173.7 4151064.6 3582066 3614774.9 3691977.7 4501059.4 3874828.4 3313477.4 5239535.9 4355603.4 4265911.7 3131777.9 4100586.3 3165570.3 2996239.2 3120415.3 4816999.5 3167911.4 3134355 3563000.8 3317303.4 5730688.8 0 5776661.6 5660938.5 2960011.3 3391704.6 3598837.9 3653857.8 2713564.1 4934249.1 5607653.9 7019514.3 3167936.7 2765237.5 6343292.5 5105698.5 3829806.4 4890182.1 3726289.2 4554097.1 6166144.9 5014558.5 5735727 6098126.2 3411690.6 3884355.9 3772061.4 7507128.3 5546355.8 6601589.1 5288202.4 7434567.3 5654666.7 2143765.1 4349803.4 2916044.4 4125238 3266339.8 6081137.9 3274079.6 5537231.1 4329074.7 7539358.8 4272510 1602445.7 4227142.9 5104484.5 2268690.8 2508155.6 5848993.7 5737592.7 3949601.6 3898655.9 4239345.7 5192759 5012151.2 4945890.7 4713783.6 3564009.1 6803493.5 4014748.3 5608618.8 4410388.7 5523101 5329602.1 7091565.4 3683571.3 2851958 3930272.8 3442428.9 3740493.5 3623777.3 4306023.8 3090579.9 3764990 5441228.8 11096888.5 3871147.5 3949339.3 4906232.9 3999328.2 5582681.7 4224425.4 5824980.1 4164949.1 6648053.1 4720342 0 4479548.5 2829471.7 3534681.1 7941380.1 4273639.9 2907241.6 4196201.7 8574791.7 5369700.6 5384933.6 4159421 6143462.6 2918586.9 822215.2 4371209.8 3264893.8 6074612.4 2800145.2 2810253.9 3776375 2833970.2 4987965.3 5582865.2 6362604 2847448.8 4311357.8 4704399.7 5108621.5 4575599.8 2721472.4 5220869.7 4446187.5 3904106.3 4903835.8 5692007 3612627.7 2017839.9 3070143.8 4643368.3 6545223.7 4169804.8 6160519.7 6284090.4 4058329.4 2866001.5 3581572.3 5558609.7 4171853.9 5137350.3 4840150.3 5019418.7 3226619.9 5274068.7 4299997.7 4033164.8 5579677 5390948 5241918 5298069.8 5114363.8 10206432.8 5716106.7 3152833.1 3311116.4 5791738.8 3271665.2 5111087.8 4966957.4 7367303.5 5001139.2 4059246.8 3617605.3 7844948.3 7357479.8 5421593.1 4754897.7 6482995.7 5267846.4 5180359.8 3964744.2 3179626.3 5549306.6 7587480.8 7416051.2 3400512.8 3531290.9 3538130.9 6501844.3 5542782.7 5121563.6 2581960.2 6324148.3 4015945.2 7401238.5 3061851.7 2099784.3 0 3260603.6 3554668.2 6181566.2 3655809.3 3648179.4 5258202.1 3992379.3 5482060.9 2542274.6 2567919.6 4358149.8 4279832.1 177.0611_94.5 C00499 Allantoate;Allantoic acid M+H Unique InChIKey=NUCLJNSWZCHRKL-UHFFFAOYSA-N 177.0611 94.5 3 177.087_96.2 175907940.3 155396466.4 155107961.2 154713031.4 0 0 0 0 0 0 173949973.3 0 0 0 0 0 0 0 156318598.8 0 0 0 0 0 0 155068823.8 155617641.4 153602030.7 0 156986621.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 153638357.8 154316987.2 157687229.6 217302906.3 439882306 268377300.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379134732.1 321087144.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154031680.4 608044662.1 350224202.2 579446906.7 571979417.5 587180169.1 8890421.3 0 0 0 0 0 0 0 0 0 0 0 0 8588772.5 8826262.2 0 0 0 9603216.8 0 223787593.6 8252922.3 0 0 0 0 0 0 0 0 0 0 8965830.4 0 0 8433792.8 0 0 0 0 0 0 0 308855168.2 291578064.7 353779439.9 376224534.6 283837776 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72823426.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 411269460.1 439352899.6 362352834.4 618932489 601762382.5 463415922.5 20225764.4 19703164.4 0 0 0 0 0 0 0 0 0 0 19772012.1 0 0 0 0 0 20460091.2 0 324787458.5 436033565.9 20354814.8 0 0 0 0 0 22149964.5 0 0 0 0 0 0 0 0 0 0 0 0 0 20761210.1 93794356 0 177.087_96.2 C19719 D-Alanyl-D-serine M+H Unique NA 177.087 96.2 3 177.1003_81.6 6028835.1 3758512.7 4185704.2 4079548.9 3658668.1 6457081 3836624.9 2944724 5615936.1 4159398.7 3203326.9 3141218.1 2728316.2 4608133.4 3527043.8 1093712.2 3564230.2 5078292.9 7283060.1 4351616.5 4905233.6 5652138.5 3240442.8 3210357.5 5292195.5 4837255 4652261.9 6438898.2 9192237.4 4887227.6 4828446.3 4721434.4 5004590.1 3764790.7 6089524 4295448.8 3032280.8 3956208.2 3203289.9 3647488.6 1933427.2 4128733.6 4081392.8 3737942.1 6014084.6 5238693 2578767.1 4134436.2 4324576.5 0 6545485.1 0 6350585.2 4489570.1 2793527.5 4030813 3374249.1 3727226.2 3743839.6 5307726.4 5537281.2 6884195.1 3689039.4 3339233.6 4769851.6 7696082.1 4233380.7 4042173 6402922.7 4645192.2 5435078.5 4915093.2 3592320.8 5811395.5 6413354.7 5338405.6 3540470.4 4306521.1 7134706.8 7578617.9 0 6622038.3 5252611.5 1918922.8 3080729.3 3610637.7 5415869.2 2754141.8 5585944.9 1668931.8 2961234.1 0 3472254.4 4005815.4 2963667.4 4696557.7 4710470.5 5001013 3398450.4 3889939.8 3391063.3 3883813.1 4124762.8 4840863.7 6848116.9 4268509.3 4823344.9 4783469.8 5451406.7 6740868.2 3989662.5 4761133.2 5057558.1 3931786.1 6234048.7 4211317.9 5086799.8 2158957.8 3441921.7 3815712.3 3158696.8 4021927.2 4482489.4 4125931.6 3834864.8 3691363.7 9481252.6 3463326 2730355.7 3735297 3516870.8 5958230.7 4670158.6 4193040.5 4373094.6 5726137.5 3094111.9 3708863.9 3080817.2 3349539.8 3912611.6 5031976.1 3523407.7 2007131.6 5327340.3 5146231.4 7784865.5 7419089.8 0 4471645.5 5267663.8 0 3520905.9 2557210.9 2976607.2 2494823.6 3213161.1 2863115.6 2975950.4 4653910.6 5078749.6 5226747.3 2711619 4085233.8 3694906.4 7305994.5 3537647.3 3692802.7 5502214.7 3709323.6 3934493.8 4025654.6 4225070.7 6724830.2 0 2866559.4 8287798 5524454.4 5818482.6 6852698.4 8154596.4 4814158.2 2990914.5 3797534.9 2825960.1 2574340.3 0 5368863.7 5775835.1 4138413.6 3765754.8 3114185.5 4437184.1 3723158.3 0 4359981.8 5313215.3 3572797 4362825.2 4141107.6 3791926.2 3880001.4 4656954.2 3012768.1 8751896.6 4940617.2 3828176.6 5566110.5 4988361.3 3070969.9 6380601.7 4884973.9 6294541.4 6079990.1 6750156.7 4455737.3 6871412.4 3493587.7 4292750.5 9839450.2 4804487.2 5004529.8 4919016.6 4635807.7 4277048.2 4568708 4369111.3 5085601.6 2403899.2 4000885.5 3760925.8 4181270.6 3309442.3 2553966.6 0 3625705.9 3043707.8 3602749.9 3420963.3 4411732.1 3944484.2 4850361.8 2980780.4 3944641.9 2954834.3 3359125.5 0 177.1003_81.6 C00327 L-Citrulline;2-Amino-5-ureidovaleric acid;Citrulline M_[+2] Unique InChIKey=RHGKLRLOHDJJDR-BYPYZUCNSA-N 177.1003 81.6 1 177.1064_81.5 44604086.9 30737351.3 30961651.4 29136525.4 25535295.7 36736956.7 26560687.5 19982617.7 34879217.6 29164321.9 21005995.4 21048982.9 18258026.7 29339155.2 24413412.7 9699669.3 23127336.1 33414133.9 47242028.4 29590999.5 32912106.6 37885667.9 24020493.8 21075387.5 36920066 31346876.5 32247761.1 40191622.3 58948332.6 31800901.1 28163216.2 31854403.5 34097119.4 23541522.6 38638190.3 27963699.3 20822427.4 27561837.9 22188668.9 22018994.3 14903488.7 27236372.3 26084998.7 21957435.1 25074188.7 36438817.1 18667864.9 26899774.8 27871111.6 26706329.3 32012712.6 38566060.2 43755481.5 45963487.2 20677873.5 26046648.9 21976710.9 22881695.5 24257842.3 33099119.2 36773959.1 41753548.4 25591367.3 19160294.7 32956432.8 43817968.8 28626449.7 26073167.1 41377913.6 28861039.6 33618969.2 31219173.1 25111884.5 37496616.2 40579022.3 37839362.6 23776530.8 28975190.9 43517402.7 48069067.8 31657870.8 40503537.7 34409161.6 14260981.9 24950849.8 21679130.2 28800206.4 19909067.7 35459956.6 12750335.8 19735212.3 22345288.2 22643389 24817620.8 20239933.1 30097330 32047130.5 25262939.6 25065414.2 30761030.3 33606713.3 29320212 28058829.6 30759573.8 45574060.7 30194875.4 30891663.1 26878441.6 29733250.2 43040922.7 27101752.2 25606437.7 32987226.8 25584581.6 37704753.4 27686577.3 32703171.1 16461931.7 23056546.3 25468914.9 20642626.6 27451823.1 29853095.6 27252007.5 26187724.8 23742719.9 53414238.2 24156157.1 19421387.4 24391020.5 22607423.7 37471859.3 24485671.8 29025340.6 26864176.7 30407707.6 20630902.1 0 21844498.7 20943232.6 24933854.2 32054453.6 24597334 15394206.6 33416246.2 32304739.5 48287736.1 47943227.3 52205444.4 30218945.9 52322012.6 12088081.9 23871057.4 17170044.1 19824249.7 16895340.4 22888798 19620650.4 19997859.7 30801033.6 31440809.9 33407151.1 19194549.6 27234810.2 24655594.2 46427164.1 23568516.4 24397999.4 35945054.4 24260238.2 26065282.3 26291937 28443635.8 42335656.7 16972291.8 20375090.5 31306686.2 35064444 35567019.3 40259197.5 50961380.3 32824979.3 20350806.9 25384084 20426224.5 22192300.2 31669448 32439388.4 34178845.4 27789636.5 24814163.1 21222260.8 29964223.3 26555364.9 39055795.3 28772004.9 37388331.2 32250026.8 34440245.1 30792854.8 26990161 26385759.8 32491149.2 19495237.4 40457403.6 24785340.9 26076280 33531138.6 36761702.6 18669477.3 44090523.9 35943207.2 43041621.2 43973041.6 45574416.2 29624159.4 50004346 23250318.3 29635484.3 42525108.9 26386298.9 37147523.1 33064525.3 32608981.1 29263049.1 29866923.5 30499707.1 34734229.8 14624552.6 27180083.6 22827864.7 27903076.4 21139623 14225877.2 34155679.1 23239434 18142221.1 23906235.9 22050638.5 29429093.5 22422079.5 34135846.7 15478936.6 22139351.2 21451184.5 22116420.8 29592015.7 177.1064_81.5 C00327 L-Citrulline;2-Amino-5-ureidovaleric acid;Citrulline M_[+2] Unique InChIKey=RHGKLRLOHDJJDR-BYPYZUCNSA-N 177.1064 81.5 1 177.1194_81.7 785231.5 626589.5 0 581153.5 439200.3 0 0 833830 6906283.2 545282.7 750599.4 0 0 0 4856068.5 0 847326.7 0 575981 0 1101610.2 677726.5 0 822417.9 0 763378.1 652149.1 0 4060349.9 908360.2 642614.8 2164814.2 0 1667389.1 808773.4 598051.3 543553.6 0 896619.2 0 0 0 564097.8 643496.7 841804.8 888627.1 641787.5 864142.7 0 0 859754.2 0 0 0 0 2992545.6 848453.9 861571.8 0 1380877.1 748091.6 1075795.9 1979377.8 0 1067511.2 1219119.3 1118581.2 713608.9 475854.2 844758.1 773828.2 597956.5 717732.7 7920831.6 0 0 862292.6 907807.2 835696.1 1164390.1 0 3195980.8 0 572789.8 0 1196372.8 0 649478.5 904525.3 0 0 0 0 630396.4 608597.1 0 3620018.7 0 660773.7 0 0 943741.8 830394.3 1710874.1 0 845606.3 1060701.7 0 983923.7 1216800 843173.6 1007583.3 912879.7 0 1063352.1 0 1001000.5 636199.8 0 770626.3 591745.7 1484306 0 0 745093.3 0 0 999359.3 292997.1 1090185.2 0 855445.5 810045.7 946401.1 497497.7 312314.2 958221.4 0 1028603.5 0 0 639089.3 0 0 0 7558535.9 0 0 1675130.4 0 0 0 0 289468.9 0 0 831204.3 465590 0 774273.9 0 0 0 0 359592.8 0 0 201957.5 0 1297258.9 1143294.6 836325.1 648875 1468373 0 1333099.5 0 1403429.2 0 6507112.3 0 206053.4 894575.1 769605.2 1244462.1 0 0 920344.4 633288.2 0 0 0 0 1917189.2 596265.7 0 0 807497.8 0 0 0 545030 1354553.6 434200 3535263 1135182.2 2008592 1331013.1 772357.4 0 0 3222773.6 841406.4 2279761.8 2168774.4 1938035.5 0 407073.7 431129.3 0 1353595 1249011.6 1478150.3 0 986545 2004495.4 1998513.9 0 1014922.8 97882 687100.8 0 0 980827.9 0 1049309.5 97228.2 1208914.7 660862.4 569027.7 313052.3 827466.1 418989.8 0 0 267839.5 752244 177.1194_81.7 - - - - - 177.1194 81.7 4 177.1233_81.7 6782034.2 4599162.8 5447307 5733979.5 3414064 7393330.1 6025995.9 4262348.2 5939977 4215787.3 5184899.8 3982792.4 2723306.7 3724499.2 3168092.3 3034511.5 6121029.5 1809214.8 6045922.9 7132106.3 3902527.3 6050023.3 5249867 6322274.3 4602777.2 6340179.2 7858838.6 377208.9 9502261.2 6416537.3 6497656 5409889.5 4004003 2654427.3 5758832.5 4050008.7 5639146 6690261.6 6052967.6 2485322.5 2526167.4 3718776.3 3866882.7 5373565.2 4807923.4 8049670.2 6004193 7032657.9 3734257.7 4569477.8 8169758.6 10718814 9300113.8 8199160 4172963.5 3420604.3 5624286.7 6137755.3 3062291.3 5283230.9 5230429.3 7975193.1 5254104.7 3964980.1 5824245.4 7849659.5 8177723.5 5248498.1 3459812.4 6564023.4 4919954.4 3372612.6 4506900.7 6771103.5 7661902.2 7668813.6 4819281.9 6551038.5 6033094.1 6304803.6 4521691.8 7072285.9 7745324.9 3627280.3 3967286.5 8190480.9 3703367.9 3915478.6 4048050 2879295.4 3977481.7 2867933.3 875547 4933076.9 4138601.9 5848569.6 4038405.7 4817444.1 4638581.9 6404030.8 6695768.7 6267801.5 6192891.5 6839899.2 10126993.6 5595365.6 6133423.1 4621189.8 4842478.1 9237347 6514278.4 5143221.8 6274653.5 4599004 6191633.3 4514813.6 4638425.4 4048217.6 3108603.4 3821766.5 3113763.3 6336124.3 4831536.3 5067508.3 4680552.5 2486146.7 5173125.2 5216552.1 2907991 6007056.6 3284460.7 4103002.3 4525901.1 4359399.4 3328570 3413959.7 4004166.9 7174277.3 4692536.3 4099884.8 4596363.7 3637821.1 4024031 3134613.4 4589537.9 4342182 9374232.2 9083811.2 10996702.1 5209831.9 12898067.3 1267033.1 3021569.9 2706295.2 4044232.2 2418028.3 4155450.8 4687010.8 3360857.5 5337180.1 4490491.7 5781781.7 3338587.9 4767538.9 3695991.9 5561937.7 4194594.9 3986705.4 6718883.6 6151973.1 5709704.9 5325527.2 3689794.7 8100318.4 2271505.4 6529557.9 5961993.4 7750376.2 6871315.1 7470516.6 7287215.4 3524906.7 3426553.8 6855122.8 5744527.8 5203289.1 5506436.7 4522982.3 6325804.3 3877650.1 4463813.5 5231888.1 3939392.4 7116351.8 4638478.7 5186978.6 6715811.7 3423419.6 4167858.8 5404817.4 4410337.7 4750797.9 5589765.2 3897228.7 10345793.6 5679083.6 5948674.5 7626768.8 7175719.1 3184144.6 5043734.5 5385065 5005240.5 8952213.5 8188672.1 7597341.8 7534495.1 3858292.9 4056773.6 6986566 5420573.8 6274924.7 5869087.5 6786575.9 5108203.1 7336326.8 8089627.4 6772899.6 4490568.9 4460748.4 3643177.5 1510756.9 3377055.8 3801024.2 7719107.6 4043209.6 2805529.6 5257548.9 2726083.4 3292321 2976943.6 5118292.8 3357698.7 3034312 3756585.4 3069846.2 4263246 177.1233_81.7 C00843;C01411;C01500;C01765;C01766;C02344;C02462;C02484;C03039;C03985;C09844;C09848;C09871;C09902;C11384;C11388;C11389;C11390;C11393;C11396;C11397;C11399;C11400;C11410;C11411;C11413;C11416;C11952;C16772;C16909;C17073;C17125;C17384;C17517;C17518;C17611;C18017;C20261 (-)-Menthone;l-Menthone;p-Menthan-3-one;Borneol;Geraniol;()-Borneol;d-Borneol;Borneocamphor;endo-2-Bornanol;Sumatra camphor;(1R2S4R)-()-Borneol;(-)-Borneol;l-Borneol;(1S2R4S)-(-)-Borneol;Linderol;(-)-endo-Fenchol;(-)-alpha-Fenchyl alcohol;Sabinene hydrate;()-trans-Pulegol;()-trans-Piperitenol;37-Dimethylocta-16-dien-3-ol;Linalool;18-Cineole;18-Cineol;Eucalyptol;(R)-()-Citronellal;Nerol;(Z)-37-Dimethylocta-26-dien-1-ol;(R)-()-alpha-Terpineol;()-alpha-Terpineol;(S)-(-)-Citronellal;(S)-37-Dimethyloct-6-enal;(-)-Linalool;(R)-(-)-Linalool;(3R)-Linalool;()-Linalool;(S)-()-Linalool;(3S)-Linalool;()-Menthone;(-)-alpha-Terpineol;(L)-alpha-Terpineol;(1R2R4R)-Dihydrocarveol;(-)-Dihydrocarveol;(1R2S4R)-Neo-dihydrocarveol;(1S2S4R)-Iso-dihydrocarveol;(1S2R4R)-Neoiso-dihydrocarveol;(1R2S4S)- Neoiso-dihydrocarveol;(1R2R4S)-Iso-dihydrocarveol;(1S2S4S)-Dihydrocarveol;()-Dihydrocarveol;(1S2R4S)-Neo-dihydrocarveol;()-Isomenthone;alpha-Terpineol;dl-alpha-Terpineol;14-Cineole;14-Epoxy-p-menthane;Terpineol-4;Terpinen-4-ol;(-)-Isomenthone;l-Isomenthone;Citronellal;beta-Terpineol;gamma-Terpineol;Chrysanthemol;8-p-Menthen-2-ol;16-Dihydrocarveol;6-Methyl-3-isopropenylcyclohexanol;Menth-8-en-2-ol;()-Thujan-3-ol M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na Multiple InChIKey=NFLGAXVYCFJBMK-BDAKNGLRSA-N;InChIKey=DTGKSKDOIYIVQL-IUNFSSIHNA-N;InChIKey=GLZPCOQZEFWAFX-JXMROGBWSA-N;InChIKey=DTGKSKDOIYIVQL-WEDXCCLWSA-N;NA;InChIKey=IAIHUHQCLTYTSF-UHFFFAOYSA-N;NA;NA;NA;InChIKey=CDOSHBSSFJOMGT-UHFFFAOYSA-N;InChIKey=WEEGYLXZBRQIMU-UHFFFAOYSA-N;InChIKey=NEHNMFOYXAPHSD-SNVBAGLBSA-N;InChIKey=GLZPCOQZEFWAFX-YFHOEESVSA-N;InChIKey=WUOACPNHFRMFPN-VIFPVBQESA-N;InChIKey=NEHNMFOYXAPHSD-JTQLQIEISA-N;InChIKey=CDOSHBSSFJOMGT-JTQLQIEISA-N;InChIKey=CDOSHBSSFJOMGT-SNVBAGLBSA-N;InChIKey=NFLGAXVYCFJBMK-DTWKUNHWSA-N;InChIKey=WUOACPNHFRMFPN-SECBINFHSA-N;InChIKey=KRCZYMFUWVJCLI-LECWIRGMNA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=RFFOTVCVTJUTAD-UHFFFAOYSA-N;InChIKey=WRYLYDPHFGVWKC-UHFFFAOYNA-N;InChIKey=NFLGAXVYCFJBMK-IUCAKERBSA-N;InChIKey=NEHNMFOYXAPHSD-UHFFFAOYNA-N;InChIKey=RUJPNZNXGCHGID-UHFFFAOYSA-N;InChIKey=NNRLDGQZIVUQTE-UHFFFAOYSA-N;NA;NA;NA 177.1233 81.7 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 177.1273_228.9 1080545.7 1297781.1 1045712.6 952935.2 1198083.8 703099.1 594607.8 900773.3 799212.5 944666.2 917489.5 614188.1 280844.2 804487.3 626257.1 714700.6 678908.5 1111271.1 1045280.8 0 805640.2 875692.1 435010.9 642020.7 573356.7 498864.2 0 1059301.4 672002.9 818938.2 130692.3 1123447.1 1061953.4 864512.5 1039050.8 944390.8 1088057.4 1065874.4 780221.8 944101.5 919337.6 630593.6 204113.2 716934.5 547016.4 294710.7 1066542.1 596645.3 564076.9 1049591.7 733891.4 0 0 0 1162929 1002546.7 505144.3 1166095.1 909477.6 936563 506656.4 736106.4 593658.1 639787.8 716586.6 1003926.3 536840 459927.5 559950.7 401353.6 1043268.9 716308.2 576254 530492 0 0 1267378.4 731389.6 571767 543683.6 651144.8 1095188.8 0 911248 976853.3 765670.6 1387739.8 1008347.2 344379.1 646262.8 1035327.9 1239921.6 724161.9 771281.9 443109 1243712.7 853371.5 0 0 0 0 0 0 1160008.8 0 804316 875747.4 408421.2 1180373.1 0 204632.3 888758.2 682196.1 432726 1084647.4 538197.6 473215 1215936.9 983253.3 1259469.3 487759.3 860300.6 748326.7 0 1105337.4 963587.4 1162365.4 1037822.5 993485.1 957090.1 855433.1 588276.9 859609.6 747865.7 710728.3 463873.8 1122396.6 720002.8 725411.5 817626.3 0 732743.8 0 525874.5 609991 568573 0 0 0 395252 859273.4 592283.8 682143.2 487081.2 884316.1 872033.8 539259.3 1090025.1 700433.9 712192 313589 0 1172003.6 807307.9 814468.5 786859.8 1595309.3 1238077.4 697984.1 729173.6 1320232.3 1094963.1 452698.3 1002030 1146904.9 1099563.3 807281.4 736649 0 599400.7 520241.3 832135.6 704202.2 913904.9 670226.3 1241185.1 688984.5 742644.6 0 1022058.6 540936 584809.7 554382.9 578161.8 745116.4 1111539.2 0 0 0 496719 0 1074417.1 0 761800.3 0 814856.2 706451.1 0 0 1570190.3 1023453.5 704152.7 945218.9 561362.8 957973 479477.2 0 817809.5 462726.9 578913.7 1079070.6 489078.1 338560.9 0 667117.4 380096.1 808432 1142180.1 983925.9 514084.3 890438.9 1021743.8 777071.1 1162639.3 850476.6 855365.3 631695.5 650643 1482114 1171799 1027782.7 922842.8 1138616.9 572109 703431.1 630871.7 939627.3 177.1273_228.9 C02724 N-Methylpyridinium M+2ACN+H Unique NA 177.1273 228.9 4 177.1275_17.3 7062096.6 101415.9 808401.8 0 221821.3 76479 0 13655.7 0 89125.8 12047722.5 84011.1 0 0 0 0 0 0 1525561.3 0 0 0 0 966818.9 206383.8 112974.6 0 878614.7 0 9916260.1 0 424712.1 2460493.9 19530.1 0 615792.7 1129584.9 0 0 935151.1 492689.3 945416.6 0 213488.6 49244.7 245404.6 180515 0 0 0 0 0 0 0 1713571 902117.8 546002.7 615390.9 352426 453089.2 980601.3 773580.3 347082 369252.6 406525.3 719037.5 301104.7 369345 486699.5 575829.3 548687.1 487558.3 843230.3 463445.1 0 0 570230.4 1023901.1 901439.8 763912.8 1140744.5 887746.7 0 979403.9 845939.8 955125.1 2127162.1 465268.5 602169.4 1539788 444431.4 844515.3 631448.5 408520.8 632724.7 739786.6 855296 759916.6 251911.2 0 0 0 0 390727.8 0 846993.7 730517.6 0 1624748.4 0 412721.6 713694.4 377276.4 1089673.1 1736125.8 504679.1 1159575.1 933688.6 325917.2 1037727.3 442285 3308201.8 722487.6 0 359195.5 400481.9 235901.9 409204 822452.7 359339.3 367377.7 292761.2 391195.9 419682.6 625101.6 1322645.5 414141.8 791379.7 962385.4 255300.7 489115.8 432354.4 336301.1 289484.8 608056.7 1580854.2 0 0 0 150601.7 68667.7 589972.8 953797.2 640717.7 424187 575513.2 455293.4 586320.5 859954.9 170643.1 0 0 912229.7 605109.7 1636172.4 112958.8 317419 64408.3 1339782.7 677428.5 584248.6 526071.8 291539.4 721111.3 928036.9 771271.7 1002783.2 436605.5 476652 465547.1 7347618.5 115864.7 747352.6 484624.6 1153577.6 478466.6 395846.7 451009.8 0 485773.3 562626.9 1320899.8 2207464.6 481821.3 617888.1 1130699.7 0 22989.9 257338.3 243588.2 0 298055.8 0 292817.2 0 241770.8 426232.4 265528.2 0 13211049.2 503825.8 307038.4 500670.4 439399.4 1936710.9 347325.5 0 296659.2 316850.6 246255.1 294097 328787 287814.7 292373.2 914209.5 260631.8 315573.8 1542520.1 321930 285582.5 273207.5 325807.4 213687.9 231371.2 232876.6 267344.1 370868.2 210573 15204523 368038.6 387172 415889.5 244197 311485.3 241288.7 325882.3 1943225.9 177.1275_17.3 C02724 N-Methylpyridinium M+2ACN+H Unique NA 177.1275 17.3 4 177.1639_25.5 4022743.1 663614.8 0 1871712.7 4582489.5 5631887.5 1695621.2 3527088.5 9228919.6 8691742.4 5385025.2 7467884.6 4540132.9 11443152.5 3469404.4 3603132.5 1930696.7 5268225.8 5712801.8 5963979.4 7696187.6 6104874.2 2108824.9 5392066.1 10460328.3 0 0 3698964.1 5949636.7 5938517.3 2315205.3 4331878.7 4526619 7583194.5 9086668.5 3264457.1 8076397.5 9954333.4 10126580.6 7659019.6 6531947.7 10192356.8 2908908.2 6495617.5 10897250.3 7434438.1 4974289.5 12894336.6 54802.3 0 3487784.8 289342.7 2905142.4 0 4496486.4 3246661.1 6619080.3 5630614.5 3186466.1 7268976.3 8311676.5 3796114.1 2558605.7 4727242.6 9040324.2 2902554.3 2369684.9 1622070.5 6674287.3 6784023.7 3584980.7 17810458.1 5263653.4 11536091.8 112703.7 0 11431431.8 5868474.8 2927687.8 5039045.4 7319900.5 3667383.2 4068803.8 6458716.5 5276812.1 2872801.1 4957752.8 4464121.2 8161444.5 7078350.7 3718898.5 9575274.3 4619157.7 9538777.1 7332386.8 2998057.1 8651439.8 0 19180.2 1703144 950764.9 323209.2 252089.1 4385137.3 4614774.9 4264557.8 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760560.8 2484413.4 1278565.6 1425115.9 1433980.6 736783.8 656554.7 431043.9 1002705.1 1389387.9 1236690.4 1022901.1 1572727.4 1595753.2 1398935.4 938010.6 949875.3 1493591.3 905444.3 0 0 0 0 0 1005471.2 1161739.5 0 604529.2 2138139.9 1679355.1 1099937.3 1288417 1951905.5 1342191.6 1117006.6 2064207.7 1185970.6 291465.3 1516183.5 913851.3 1159101.2 1287815.5 677043.7 726081.8 0 0 0 1719754.1 605306.8 1099029.3 0 0 975408.5 852906.2 1040412.6 521135.4 1018557.6 892337.1 1116462.6 957153.7 0 1047382.9 727154.4 932224.9 1543591.3 275465.8 719377.8 0 0 0 0 0 0 1152701.6 816242.8 899811.3 1467497.2 653016.7 2045271.6 851794.9 1329323.9 608612.4 1068726.2 1343543.8 1965965.9 885295.3 954664 872090.4 1170687.9 386764.2 1123973.7 1309155.7 1398991.3 0 1383700.4 1021197 847232.5 391653.3 1073370.1 929930.7 671465.7 653157.7 925225.6 920412 962519.3 229387.4 1199461.7 0 1136779.1 1683649.1 670256.2 1082250 731288.1 1229341.9 845023.7 2213249.2 0 0 0 634382 3323518.2 936093.2 980376.2 1196669.8 987169.3 977477.2 1040800 725497 762156.8 813964.7 1218995.1 730088.6 1081751.9 574963.2 1009332.1 844544.5 1188649.5 1293176.8 1052090.4 986654.1 1464525.2 983348.6 1219482 0 0 810485 1048309.9 773989.8 987174 1553859.7 1490453.6 1009190.9 1014507.1 842773.5 805997.7 1076857.4 1239381.1 1780611.5 780009.5 1297019.3 1224920.7 740052.3 294204.1 1068152 1571991.6 1192106.4 0 0 0 0 0 0 1299338.2 2264989.6 995275.1 1361244 1571932.8 0 472646.5 0 0 1321535.4 431657 0 1052220.3 1517180.1 1639116.9 490027.3 1245689.5 611911.2 1391162.7 1462540.8 0 0 713092.7 1062176.9 502146.8 1219974.5 1437384.9 824036.3 1013266.8 1012151.4 1081886.2 1572437.2 0 887541.6 996275.8 946849.7 436046.3 1055382.4 505488.3 1337763.7 657485.4 0 0 0 1363858.2 177.9103_151.6 - - - - - 177.9103 151.6 4 177.9619_68.8 3841633.7 2434482.5 2447128.2 2444796.3 2149536.5 2934743.1 3494793.7 2404368.8 4608052.7 4021078.1 2051350.4 3157607.7 2471843.9 2853069.6 1764415.9 3067041 2529153.7 3048432.4 3304090.5 3444499.1 4803833.5 3453548.3 2886756 2352074.8 3945934.9 2345983.4 2360235.5 2453358.9 3647983.1 1903647.4 2993002.7 2470512.6 3442839.5 3664252.5 3258900.6 3068341.7 2884953.9 3944839.6 3379369.7 2795728.9 4634278.1 3200239.9 2129986.4 2783750.3 3317922.5 2556122.1 3216452.8 2574407.6 2485229.7 2519099.8 1993742.2 2029125.6 2103982.5 1963458 3185856.2 2963477.3 3145618.3 3251279.6 2304549.5 2581281.5 3171443.3 1547003.6 2810300.7 2814653.4 2933565.6 3609103 3805982.5 2852026.5 2873310.6 4499173.9 1658650.4 3625917.5 2783251.1 3594442.1 1942002 2072269.1 3375509.2 2846961.6 3937768 3482064.5 4063225.7 3014794.4 4727804.8 2188440.3 2608454.7 3622651.4 2934888.5 3381884 3124638.1 3204556.5 3466245.2 3773395.6 3155950.8 2979999 2226676.4 3819779.7 3342631.2 2257077.1 2168854.1 2176471.5 1998843.5 2068184.4 2021107.7 3945240.2 3668205.4 3309946.5 2968640.8 3762332.9 3553212.5 3189312.1 3293089.6 2841884.8 3658930.3 3467453.1 2579365.4 3884866.5 3762803.2 1906292.8 3151017.5 2939326.1 2588836.7 2631876.6 2864623.3 2023759.4 3403486.4 3546338.5 4948336.7 2849591.9 2222753.4 2584977.2 2784145.1 3312607.3 3361608.6 3365278.6 3044882.2 2854368 2266891.8 0 2580600.9 2961541.2 2944929.1 4345923.4 2668303.6 2488874.1 3517564.9 4018442.4 2262096.1 2078905.6 1748574.2 1779101.2 2221062.8 1668805.2 2416628 2696073.3 2292137.3 3480505.1 2567305.2 2984477.1 3023727.5 4068084.9 3145983.1 3181467.5 2031029.8 3153617.4 3681859.5 4096199.1 2961639.2 2281817.5 2431066.8 2439208.1 2630107.8 3863018.7 3367190 2262739.8 2292546.5 2967157.7 2789623.4 4368146.3 3936019.7 4092706.2 2704798.1 3463752.1 2007711.8 3473574.5 2632424.3 2391151.3 3485091.4 3476372.4 3088086.8 3433437.9 3605476.7 2254047.3 2967337.9 3018320.1 4576007.3 3373343.1 3002135.4 2984339 2105741.3 1982238.1 2257562.9 2209365.7 3105908.2 1829734.2 3762455.2 3097035.3 3102382.5 2305949.7 3284548.3 3101481.2 4510745.7 4273889.5 2980280 3170367.8 2579101.1 4077725.6 3749413.3 3344868.5 3703111.2 3648221.1 2976570.3 3542336.2 2263951.5 2123021.6 2177947.8 2668620.7 2622453.8 2210253.6 2175635.7 3800820.8 3489706.8 3781998.2 3520536 2435521.1 0 4486861.4 3079535.2 2477550.8 3179726.5 2363876.2 3851948.5 2979598.1 2612879.3 2354861 2294511.8 2243733.6 3616111.1 177.9619_68.8 - - - - - 177.9619 68.8 4 177.987_224.7 0 0 0 0 2331972.1 302955.6 645923.9 0 366952.7 480831.7 691017.2 0 511297.5 792265.2 394426.4 602184.4 425547.4 634426.6 634239.1 402461.6 757247.3 740563 439486.7 487323.5 592021.8 0 0 318449.9 431207.5 779611.3 755440.6 593378.4 580455.9 679156.7 746298.3 633195.8 608486.9 891379 755470.5 677834.2 788545.3 1040679.1 849003.4 813558.7 554235.6 562263.4 591935.1 844359.7 978237.2 0 0 0 0 0 688935.6 866498.3 664612.9 817227.1 411793.7 626791.4 705074.2 616155.3 1118370.3 699040.4 675860.6 480752.8 261918.2 901992.4 119479.8 1011167.8 464326.9 927520.1 495728 781740.8 0 0 781251.1 832761.9 569002.1 603749.4 942003 0 751409.5 547772.1 403683.3 843233.3 786312.5 1076918 684852.5 185256.3 1475448.9 897450.2 648134.4 337659.6 1069462 338808.5 596272.3 0 0 0 2458270.6 577635.5 525823.9 843334.3 477221.3 847055.7 516709.8 728753.8 893682.7 641957.2 452519.7 804720.5 962394.7 666993.2 762099.6 598181.8 835644.8 624870.9 742028.3 414084.4 607045.3 731001.5 826434.7 0 774889.1 771020.4 580819.1 640530.6 504304.7 711430.1 712411.4 517581.9 580101.6 743703.2 789391.3 898559.2 276117.4 123419.1 522551.5 713684.1 562382.3 905925.2 761211.3 812335.8 807291.1 743253.6 0 1142699.5 0 2346892.5 542177.3 841825.3 334459.7 910730.4 700621.6 710453.7 415044.5 370751.3 419859.6 483812.7 760860.3 572769.8 789737.1 401872.4 903065 1234938.4 469077.1 536199.2 380413.4 764918.6 615430.7 738886 1083335 440647.8 707409.6 954091 638355.3 800674 429992.8 491001.2 626567.6 1170747.4 823453.4 529580.3 495343.9 576555.5 813423.7 762557 885311.7 1132254 779095.4 629523.1 429637.2 991117.1 867554 1028860.1 964623.3 941715.4 702475 0 0 222404.8 554044.4 729082 1119218.4 1050097.4 249207.9 967165.1 311104.3 600911.4 814032.2 772504.7 722808.3 583782 177390.1 892317.8 624788.2 913544.5 707496 922676.1 297736.4 1224117.1 0 0 674994.4 508259.6 1126389.8 481702.4 764234.5 795322.6 1115749.4 395870 1231978.8 645534.5 138949.4 825252 971883.1 480464.9 766208.4 576009 1424030.1 387677.4 1162702.8 495883.3 833768.9 907668.9 1094177 177.987_224.7 C02677;C07362;C13377 Dimethyl telluride;Pipobroman;Mercuric chloride;Mercury(II) chloride M+NH4;M+2H;M+2ACN+2H Multiple NA;InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N;NA 177.987 224.7 4;4;4 177.9962_97.7 1464093.5 2560297.2 1772225.5 1759928.7 1399741.6 1266183.3 1512683.9 1608406.7 2095600.6 1278247.3 1255249.3 1319471.6 766929.2 1382835.6 827408 1111644.2 890392.3 1120953.6 1429983.7 733223.4 1619280.2 1702124.1 565119.6 1581438.5 1698066.7 1972028.2 2106976.4 977042.1 1251242.4 1127434.3 1643404.3 789017.8 1028798.4 1110947.4 1789069.1 1675133.7 1255592.1 1649633.9 1283140.1 896382 1189722.4 900993.4 1272525.4 1200921.9 1593649.5 1472498.6 1498072.7 1633245.3 1918799.4 2274082.4 1561665 2145256.4 1793117.6 1620992.3 893837.6 1908949.3 1747669.1 1781508.1 1206560.1 1800346.5 1609570.9 1639480.3 2026644.7 1397333.8 1699325.8 1529168.4 519659.7 1089649.5 1312944.8 1446583.2 571791.5 766009.4 1461146 1893921.8 2385290.6 1710900.8 1094288.8 1536134.4 1229324.4 1576564 1317414.6 1310623.3 1476202 1469291.1 1120203.5 940186.3 935265.4 1358260.5 1473664.8 451384.3 970240.2 1343250.9 1237097.9 774755.7 1573849.8 1603645 1583050.6 1698859.9 1812724.6 1895199.2 2438285.5 2283019.6 1917011.1 1419344.2 1151283.8 1011743.5 1806039 1490253.6 1205475.7 1196164.8 1932256.5 1173215.3 1193740.7 972870.4 1584161.4 861016 804890.3 867536.3 848904 1488711 1255307.1 1668005.8 1164188.4 2308551.3 1032127.4 1570552.7 1948456.7 1338163.2 1420989.1 1087104.2 1289795 1436222.3 1279041 1138269.1 563086.9 1055332.8 822896.8 2055064.4 1414937.7 1195718.3 1229624.3 1647460.7 913689.7 1060839.8 1386199.2 1421166.1 1558681.9 1278442 0 2486929.8 2263932.5 1117943 706922.4 993082.8 958400.5 948557.5 1279057 1002888.4 1077409.7 540054.7 848143.9 972923.3 1210026.2 999418.6 1137524.2 1377357.1 1410205.3 1146267.7 1408517 955044.6 1193562 1435637.5 1024019 2270501.4 1184004.8 1136548.8 1188182.7 1434861.3 1352926.9 2073421.5 1715286.8 1399041.3 1148700.9 1171851.9 1142703 1404417.6 1170270.2 1170559 1416673.4 790591.3 1196202.1 1248538 1756334.4 1144154.2 1057264.7 1642463.6 1875724.4 1815733.1 1915173.1 2363972.8 2115700.9 1707820.4 1216779.9 723658.7 1388029.7 1702345.7 1771447.9 1681860.3 1294078.1 1563621.6 1319492.5 1404224.9 535913.6 1581911.2 1154023.5 1113331.3 1080095.3 1279722.2 915233.1 1239613.4 1559519.4 1005223.8 2240309.2 1169526.6 1211348.5 1066450.9 1259052.9 1128275.4 1300742.2 1076407.8 1134889.1 833722.4 1153203.2 1610647.7 2026968.6 981486.7 1187334.9 1893878.4 1032677.1 933874.9 840594.5 538817.6 1682402.3 1517823.7 1161520.1 1666547.7 1146719.1 177.9962_97.7 C06873 Carmustine;Bischloroethyl nitrosourea;BCNU M+H-2H2O Unique InChIKey=DLGOEMSEDOSKAD-UHFFFAOYSA-N 177.9962 97.7 4 177.9991_202.8 0 0 1185115.7 0 824906.3 810131 996093.6 678447.4 1002099.7 1022052.3 0 1090354.6 911657.3 904660.3 898822.6 852731.6 1106653.6 861941.6 0 1196813 848069 1142129 895113.5 0 1217761.8 7307409.6 0 601999.6 1629137.4 0 1211163.3 936102.7 0 734414.5 1036174.7 401275 0 1018819.2 789339.8 877290.2 777223 1027294.6 816787.5 1037463.9 1057785 1075429.5 1061397.6 866072.2 0 0 0 0 0 0 411299.5 1090499.6 691597.3 651632.9 1081135.9 1568509.4 1438989.6 0 3401436.8 930639.6 1749962.3 1416419.2 1517151.9 935188 2137469.5 2811300 0 866404.1 963178.1 1253875.3 0 0 488674.4 1624895.8 949760.5 2036706.4 0 2977074.8 2700254.3 0 678679.4 1033365.3 752700.9 1059545.5 1235041.1 384262.1 886807 0 260937.7 603385.5 0 733859.1 275718.7 0 0 0 0 0 210081.9 1158096.4 1081618 1036477.9 893218.8 1182141.7 494103.7 1634716 880467.3 672731.9 1023183.6 770850.1 162822.1 958756 2426751.1 0 1017629 690727.3 571617.7 0 948398.2 0 1089500.5 697592.8 1367638.3 1119326.1 0 1219316.8 704103.5 0 1186610 632511.2 454820 0 817792.1 0 1008185.5 827213.9 878331.6 951714 1010596 1021558 843681.3 545364.3 0 6928270.8 0 2724969.6 0 0 263186.1 0 112622.4 242201.4 72441.8 329494.9 0 914903.2 760320.6 584094.4 0 3060904.7 0 1208731.7 667721.9 539627 0 830565.2 905833.8 875284.6 914034.2 0 0 0 0 3015280.8 763279.4 1886020.2 2078425.2 965324.9 687858.9 1272197.9 1418297.3 900705.2 822928.5 629223.1 2203673.9 1077505.8 560190.5 1711759.1 545666 1716486 1518676.5 1094034.4 0 0 0 0 0 0 1480408.2 775506.2 1832638.1 1494925.7 1700276.6 667414.2 1695015.4 0 1133848.7 884503.8 1113722.9 2488847.3 1927258.1 3158919.2 1208688.1 1430330 724069.6 1344489.7 1797532.1 1828782.2 0 0 1395321.1 734646.7 0 1121517.9 675013.2 804385.4 995758.7 827289.9 516564.4 580069 0 907807 203712.9 1318241.5 0 0 845809.2 325929.7 520426.9 0 0 0 0 177.9991_202.8 C19362 Chlorofluoromethane 2M+ACN+H Unique NA 177.9991 202.8 4 178.0094_285.8 0 0 4405525.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3121266.5 0 0 0 5775455.5 9521141.1 4168599.6 0 0 0 0 0 0 4124799.7 0 3116361.3 3183701.4 0 0 0 0 0 0 0 3121894.4 0 0 0 0 12515974.7 17324364.6 25815542.8 29345072.3 3473401.5 0 0 0 0 0 300592.4 0 0 0 0 0 0 0 0 0 0 0 0 0 9300849.1 16311024.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3278706.2 5450752.4 12971352.9 13571709.6 7438747.8 7424717.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 691613.7 0 0 876478.9 0 0 2398955 0 0 0 0 776112 0 0 723310 0 0 712582 0 0 0 0 0 0 0 0 0 693209 0 13442005.4 23998900 33549694.9 15785671 27898501.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8540037.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2919333.6 7080678.8 6929392.3 13689950.5 11015468.2 11064411.8 0 136771.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5102804.1 13945663.5 471287.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132415.4 1797213.1 0 178.0094_285.8 C02235;C03248;C15523;C18662 4-Nitrocatechol;Acetylenedicarboxylate;Acetylenedicarboxylic acid;2-Butynedioic acid;26-Dihydroxynicotinate;Omethoate M+Na;M+ACN+Na;M+Na;M+H-2H2O Multiple InChIKey=XJNPNXSISMKQEX-UHFFFAOYSA-N;NA;NA;NA 178.0094 285.8 4;4;4;4 178.0242_58.2 4922141 2270831.9 839507.6 873090.4 3676858.5 3054186.6 2473067.1 3958911.7 3191266.2 3919498.1 6041105 3179378.2 2363395.8 4931319.7 3053336.1 2544235.4 2913280.2 3058368.5 2966038.7 3929710.1 1874121.4 5396132.2 4121429.9 2320959.4 3903459.4 1373642.2 1307955.3 2916120.2 3392096.9 4813374.2 4919981.7 5838520.8 3993023.1 2777851.2 4908055.4 2084040.9 2725271.5 3246225.9 3388097.4 2922830.5 8023680.7 714466.9 3732805.9 4053902.8 3451811.4 4642245.5 3097982.6 3746964.9 1831525.8 1635395.4 2527297.3 3074685.4 1379192 1284225.5 6194711 3720471.9 5237926.8 2489724.3 2936428.6 3411127.4 5908149.9 6162837.3 3329688.8 2496311.8 4677611.8 5500716 3612163.3 4485732.6 3883666.9 4301610.8 6007051.7 1454113.6 3563561.5 2869805.1 1246714.1 1301135.4 2469837 2850963.1 3760889.3 4868031.5 3016928.4 4015527.4 4871301.2 3301129.8 3498367.2 3478321.1 6569051.2 2908194.9 4024238.5 2647655.9 4237166.4 1845675.2 1192215.1 1607301.1 3462679 3137403.9 3565336.4 1693031.9 1347348.5 2661193.4 2595839.1 1287715.7 1350161.8 5995094.7 3492482 3233311.4 3218151.4 5214862.6 2430340.9 5193339.5 4458191.8 4430311.4 4475975.9 2934976.1 4087920.7 3929987.8 3411437.2 4312764.5 2755131.5 2857975.9 2649151.9 3500803.2 4152208.8 1771845.4 4898364.4 2450618.7 7663051.8 2359623.7 3490138.6 4437517.9 2150998.4 3664210.7 7691293.9 2710603.9 3495176 1931381.2 2301861.4 3126283.6 2140897.6 2069573.6 3833596.3 3729554.6 4527900.2 3409245.5 4153717.9 4709445.4 1200796.4 1059747 2893538.9 3552403.4 5919303.5 1871455.7 2957139.2 3458797.1 3969550.8 2607462.6 3921528.5 3581115.6 1435445.6 3511883 3696024.2 4840439.3 6086414.4 2631875.7 3060884.6 8201044.6 2317408.3 2417608.3 1703892.4 2371359.2 3810925.6 1945601.2 2879257.4 2219966 2197818 4771537.7 2519678.2 4612554.3 1881694.9 5678232 2586434.1 3441945.4 3659557 3383088.9 1531945.1 3767994.8 5506795.4 3355669.5 6185539.6 1426080.9 2367903.4 3553736.4 1824850 1882023.1 2383068.3 2284937.3 1701129.5 3071719.3 3371653.5 3449497.1 1944349.6 2146429 5790071.7 7010905.7 3604130.2 5151154.6 4384630.2 6064451.9 4383483.9 2819069.6 4355361.9 3395960.1 2760772.1 3949587.9 5347902.4 2642859.2 5770197.4 3713541.9 827584.9 2565305.6 3174126.4 3937553.7 2008370.9 1894575.5 5033866.3 3951548.1 4487201.3 3484165.2 1230560.7 4257264.6 4479858.1 1706941.4 772290.2 2352253.5 0 3472694.8 2845828.7 4199252.1 1765641.5 3010042.2 881333.2 3686449 2151741.8 2395678.6 2228859.6 2954464.4 3377666.3 178.0242_58.2 C16392;C16393 4-Hydroxylamino-26-dinitrotoluene;2-Hydroxylamino-46-dinitrotoluene M+H-2H2O;M+H-2H2O Multiple NA;NA 178.0242 58.2 4;4 178.0355_238.2 2356203.2 6251119.4 3965263.8 2691252 4341386 4786188 2139906.5 4005853.3 5169792.4 3495212 2028160.3 2173999.8 6204696.4 3689552.9 1066015.8 3955013.8 4258712.9 5158228.2 5183740.8 3337446.1 3814855.6 4722439.9 3137570.2 5018645 3912212.1 4697059.8 3904680 2620751.7 2945998.8 3365138.7 3438110.8 3829288.6 2459254.6 4719443.2 2342615.8 2271417.1 5103939.3 5301163.2 4149116.4 3322497.7 5104988.8 3413899.5 4166006.8 4919798.1 4884228.2 4488946.6 5820168.7 4883746.4 5884182.8 5609803.1 2815699.4 2800181.7 2855562.1 3072393 3788641.2 3250745 6938237.2 3107104.3 4006521.5 2826672.8 4001493 4214919.3 4824168.2 5629391.2 3619633.9 2513447.2 3486963.9 5312828 4315432.3 4570625.7 3761173.9 3557479.3 4334822.1 6869924.8 3690927.8 2465579.4 4876941 4134584.3 4060756.9 2815860.7 2738794.7 6285030.8 2658091.8 4706947.3 4646112.4 3259143 3380865 3255015.8 1705552.6 5532470.7 4055823.4 4088417.4 2945301.6 3261542.1 2686268.5 3601100.3 5241041.6 4310517.3 4515048.9 7189107.1 3421679 4261671.9 5246016 5947475.4 3956428.5 2855523.1 3534146.9 4701818.3 1450290.3 3472852.1 5416100.1 5104028.9 2289198.7 2747748.5 3601041.9 2853804.3 2981713 3658767.6 2267556.7 3058011.8 2839114.6 4596011 5140725.3 4453279.9 5303453.7 3783576.6 4614709.3 5686007.4 2656473.8 3502343 5421342.7 6175410.2 3242296.1 3390095.1 4240708.4 3706890.6 4149779.7 4106354.1 3601395.7 3076638.6 3278502.1 6019987.3 6479900.1 5003652.4 2133046.2 2455075.2 2181793.4 3287529.2 5459784.2 5282299.7 3206132.1 4622620.1 4700073.3 3391611 4441770.7 4980551.6 5000616.4 4695043 4429968.1 1418254 3527861.3 2789714.2 2846380.3 5352380 3392195.8 2131685.5 4236456.1 1862874.5 4151425.4 4174331.8 3665966.9 5215905.5 3063313 3145371 3955243.1 2916808.1 4908111.7 5560158.7 6595416.1 5145114.8 1936817.2 5524640.5 5323235.4 4995683.5 3812586.7 5319445.4 3849990.3 3815851.1 4371135.3 5974532.3 3391659.8 2237420.3 4369695.2 2669196.8 4180116.6 4115916.7 2809807.7 1716934.7 4693026.5 3939829.3 4350986 3008685.3 1033146.7 4163635 3303721.8 2204774 4898129.1 4150392.8 3977505.4 2707998.3 3692117.2 3467567.4 6049060.1 2094941.5 3694701.1 3213133.7 4809485.7 5287169.2 5293263.4 6414422.5 2886760 5116087.9 6335385 3837494.5 5131112.6 4291908.7 3164097.5 5269522.7 1994228.7 5070202.5 3008889.2 4577069.5 3843179.3 2451989.2 2329423.4 3081470 5870852.4 2754286.9 3762373.6 3935172.8 4503750.7 5463319.3 5504372.7 4028800.6 3379288.4 4344573.7 4022633.6 178.0355_238.2 C01268;C02927;C06499;C10901;C12600;C19127 5-Amino-6-(5-phosphoribosylamino)uracil;5-Amino-6-(ribosylamino)-24-(1H3H)-pyrimidinedione 5-phosphate;5-Amino-6-(5-phosphoribosylamino)uracil;2-Caffeoylisocitrate;(E)-Caffeoylisocitrate;WIN56291;5-(3-(26-Dichloro-4-(45-dihydro-2-oxazolyl)phenoxy)propyl)-3-methylisoxazole;2-Aminobenzimidazole;Phenolsulfonphthalein;Phenol red;Proxan M+2H;M+2H;M+2H;M+2Na-H;M+2H;M+ACN+H Multiple NA;NA;NA;NA;NA;NA 178.0355 238.2 4;4;4;4;4;4 178.0356_136 0 0 6081432.9 19563645.1 4545374.6 3549070 2520829.9 3744490 3083045.9 2963026.5 3103783.3 4804109.5 1730540.8 4797925.7 3237359.3 2245346.4 3401226.8 3098108.5 0 3310524.5 4420007.2 2189050.4 3367435.9 1155182 3394926.1 2037503.3 8310921.1 1092820.6 597893.3 2480047.8 2865234 3629448.3 1915145 4070315.8 2642864.3 3938128.2 3626118.3 3823983.7 3641794.1 3864171.4 5110316.3 4473791.1 2569079.2 1890120.4 4880723 4298855.8 6182090.5 4013113.5 744616.5 4678689.6 1191500.7 3225490.6 17156194.6 17304231.8 2922306.9 2087306.9 2761525.1 2834864.8 3014084.1 1584637.6 2594955.4 2438723.3 2983914 2412881.4 2671216.4 2114748.5 2926994.4 2715563.1 2993966.7 2791970.5 2311881.4 2491984.1 3116600.3 2871082.6 8160331.6 14636401.7 3093547.3 2562543 2991296.6 2602877.9 2772637.6 2452667.2 2595364.1 3041000.4 2795629.7 2779154.1 2809402.2 2875429.1 1767122.2 3260025.6 3204833.1 2923010.9 2848413.2 2844956.3 3130114.9 2979202.6 3025413.5 6473388.2 5350742.2 2453641.4 2573019.8 18098307.4 16507151 2653988.6 4452394 2499578 3129311 2389046.3 3525796.4 2259047.2 2635817.9 3152526.8 981337.8 2478244.2 2964194 1803945.8 0 2882725 2740950.6 4134284.2 3222328.4 2561547.2 2716534.2 4337397.8 3054529.7 2666441.1 1478335.8 3342436.4 3162235.2 3347549.3 3090360.9 2202787.7 2920440.2 3613534.3 3397487.9 2280463.3 2160018.5 1350749.7 160276.8 3387240.9 3009323.9 3276249.1 3064802.1 2407761.5 2050316.2 1971739.2 5012846.3 9460764.5 4430438 1486551.8 3188707.8 1245445.8 3807630.2 3655987.1 0 2955739.9 3962385.6 1024681.4 2003872.2 3069697.2 2554960.5 4435525.6 3993415.6 2947438.4 3482025 3704795.5 3680464 3635797.3 2036117.4 6085011.3 2253361.1 1816108.8 2135249.3 19096488.9 59658.1 4240717.4 1995072.7 1166486.2 3046482.3 2267748.9 4738557.5 3624578.3 1331205.8 5118937.2 4840441.9 1829200.6 5021150.5 4937391.6 4898196.3 2898480.6 0 4094905.1 4862374.2 1708341.8 4624507 4451489.4 6799589.2 5481545.6 911498.7 29477.5 10539407 9937089.2 2925028.2 2839045 1854319 1842576.6 2873882.5 2934388.8 3010419.3 2223574.8 2679407.1 2373042.3 3382050 3109720.8 1206254.9 1675767.6 2503508.7 3880845.7 3395523.7 2887341.4 3569762.4 3691695 14268864.3 17154638.2 3177957 2814972.6 2791094.5 2957226.9 3300261.5 3023380.9 3086344.7 3046399.1 3473575.4 3757263.7 1294835.7 1747025.8 3549477.5 2143962.4 3922591.2 3206715.9 506618.7 3804602.4 3657150 4292309.2 2129993.6 1517252.4 781880.3 178.0356_136 C01268;C02927;C06499;C10901;C12600;C19127 5-Amino-6-(5-phosphoribosylamino)uracil;5-Amino-6-(ribosylamino)-24-(1H3H)-pyrimidinedione 5-phosphate;5-Amino-6-(5-phosphoribosylamino)uracil;2-Caffeoylisocitrate;(E)-Caffeoylisocitrate;WIN56291;5-(3-(26-Dichloro-4-(45-dihydro-2-oxazolyl)phenoxy)propyl)-3-methylisoxazole;2-Aminobenzimidazole;Phenolsulfonphthalein;Phenol red;Proxan M+2H;M+2H;M+2H;M+2Na-H;M+2H;M+ACN+H Multiple NA;NA;NA;NA;NA;NA 178.0356 136 4;4;4;4;4;4 178.0408_122.1 0 0 0 0 1732634.1 3775767.6 2438800.1 2771225.4 3430219 2429791.3 0 2119053.5 512573.8 1169070.9 2102379.7 1059129.8 3057511.1 3179169.9 0 2353276.7 1681692 2956114.6 457140.3 0 762527.3 0 0 3374159.3 5228092.4 0 2447045.1 2279134.5 0 0 2051844.7 0 0 1295396.1 3137252.2 3174925.1 1342684.3 348365.4 132156.2 2790235.8 3475169 5515026.7 2927321.7 3300625.7 0 0 0 0 0 0 2383284.5 2969969.3 2823568.9 0 1061433.6 2652982.1 4101836.7 0 4144141.8 2430588.2 4263672.9 2218376 1343790.8 1294420.9 4063963.4 3913771.4 0 2467461 3339559.9 3345055.1 0 0 1216144.5 4131607.3 2346734.8 2557071.7 0 2171073.7 222953.4 2064784 1909244.9 2206415.2 2694465.8 848286 5945586.3 870509.1 1659143.2 0 3187830.7 1437426 2275447 2406365.2 1841012 0 0 0 0 0 0 3314739.8 2894954.4 832695.2 3564452.4 2524122.1 835100.9 2333621.4 4225423.3 3418322.6 3972424.2 3419187 0 1806538.5 0 0 3047023.9 0 3668329.4 0 0 0 3160632.5 3221915.2 4988369.4 2991124.4 0 3174044.7 4673383.3 0 2725139.1 1017195 2028171.6 0 1243169.5 0 1639251.8 912826.7 898478.2 1807761.2 1627382.2 3017822.1 1953876.1 1349758.3 0 0 0 0 0 0 1598289.5 0 933302 1891659.5 0 0 3097218.4 2696941.3 2493314.9 3053057.5 0 0 0 1268351.7 1713311.7 2209159.4 0 0 0 3265061.7 3895649.1 0 0 0 0 6645627.2 3168661.8 3896016.6 0 1492132.4 772085.6 2502513.5 3803240.6 1708868.8 1567630.9 3446893.8 4744829.5 526676.8 2485644.5 947219.1 892420.3 1982119.2 813061.4 2032365.8 0 0 0 0 0 0 1786811.6 1131777 1727799.5 4639589.6 5151558 1714415.2 2847330.4 0 1267190.8 1151871.8 5891584 1196060.6 2229550.5 1246597.9 1284567.1 1739344.1 1222635.6 2847218.5 1242345.9 1667463.4 0 0 1262494.6 5157912.7 0 2384804.1 1939255 4898279.7 2135913.8 5158642.1 2076674.6 2131399.3 0 2506733.8 1412886.5 1183396.3 0 1082601.9 2064924.7 1151218.4 2825785.7 0 0 0 0 178.0408_122.1 C01800;C07190;C10895;C19001 Deazaflavin;5-Deazaflavin;Thiamazole;Methimazole;Azafenidin;Isazofos M+H-2H2O;M+ACN+Na;M+H+NH4;M+ACN+2H Multiple NA;InChIKey=PMRYVIKBURPHAH-UHFFFAOYSA-N;NA;NA 178.0408 122.1 4;4;4;4 178.0451_68.4 6511824.6 879983.1 728975.8 3424585.8 0 864035.4 987784.9 1601340.9 1453667.7 4565702.6 3226212.1 3551041.1 1459456.3 1650308.5 835599.8 0 5673782.3 1382795.1 2658061 1014822.9 1623828.3 920335.6 812084.4 6111039.4 3771647.6 2061997.3 0 927215.1 1194090.5 10503301.5 2103626.4 1607350.8 1083261.2 1380361.9 948214 6698133.6 1416915 989096.5 1087054.6 2442092.2 868005.1 2216078.4 3685802.4 1046043.6 2206449.3 10915072.8 4134910 3290423.7 781699.5 0 949612.1 1009992.5 611254.9 0 358273 2868637.3 0 1252855.4 803463.2 1288503.7 3048178.8 3865243 5342853.1 474794.2 1964271.1 1371526.6 1512799.3 2022152 943600.1 2426905.9 7826592.1 5727249.9 856517.2 1265671.3 7718686.7 0 3013982 800144.6 780200.6 1201065.2 1633263.2 1563137.5 1576375.5 8482369 3235408.9 1823118.8 2075132.1 4655916.1 741640.4 245279.4 445850.1 600852.7 7673808.5 1325616.5 7842673.1 1710151.6 1984105.4 2458734.8 0 0 0 931847.9 1506344 685639.9 542065.9 5890966.5 2697647 1056545.6 3728517.4 1471037.3 2317393.8 1194130.9 1950062.1 1441663 4364482.8 672363.7 1621773.2 1183563.2 1905360.4 571250.3 3224544.5 9748302.4 4321653.6 2540343 8578295.5 2442486.5 654057.5 1463053 10164408.1 1034830.6 1775455.9 579561.6 1695853.3 671886 3900621.8 2659946.5 3310720.2 5359612.2 946477.2 2180747.2 6536251.2 628453.6 1506304.8 3088066.4 5412137 7226146.2 0 2707052.6 841288.9 256214.5 2770554 0 1785151.1 374871.3 772681.9 2202125.3 7495346.5 0 5562374.7 638584.8 2878370.3 0 0 2585836 2026023.5 3578162.7 2981534 5636378.2 1210758.6 0 1552488.7 278128.5 640743.2 0 0 6632385.6 0 456090.6 3425337 885926.1 2353497.5 1445266.1 6826137 1275294.4 1557478.2 5882321 1304094.8 449765.8 175831.1 5702260.5 6691969.2 2309589.2 1611065.5 3706049.8 506255.6 409385.6 9798338.2 5620392.5 2628699.8 0 0 3084434 3650180.3 937083.3 5275747.3 398720.7 6368990.4 0 1103851 0 982997.6 867715 897880.9 0 3381041.3 791404.8 226471.8 5796949.6 358122.2 4392949.1 656801.4 4100308.7 5809779 1851079.5 2245499.2 956669.7 4156652.3 3199566.6 0 2326812.6 6143276.8 472902.5 2001512.7 9305730.1 0 302579.4 1772794.3 103336.2 0 5202458.1 3381791.6 152156.6 1512221.1 0 0 6232555.4 186630 178.0451_68.4 C07952 Chlorpromazine hydrochloride;Chloropromazine monohydrochloride M+2H Unique NA 178.0451 68.4 4 178.051_106.2 7103637 171506596.4 156237945.2 155759114.6 6034778.1 9938970 8954732.2 8233804 9008124.9 8126311.3 15142257.3 7054926.4 6768843.6 4806031.7 6018548.6 5009821.4 6301856.7 6887700.4 24957053.4 8392138.1 7041666.8 16541164.6 7733537.4 16094201.3 6944407.3 168080667.1 160501862.3 11669381.5 24007877.4 16976749.5 7057165.9 10215585.5 9886649.6 4519859.4 9138927.5 14487089.6 11983228.3 6938587 9176322.8 7116633.6 6890325.5 6536862.6 5280606 7609207.1 7734775.3 14418661.6 10006293.7 8904763.4 138374191.4 138366606.7 204277017 195565082 182712890.4 169088385.8 8165936.5 7156887.1 5728535 7693827.8 4687202.8 8656251.6 12166432.5 26380528.6 11526685.7 7807007.1 12994923.8 6320529.2 10743378 5431769.9 7136756.8 7446715.6 17278099.8 7753042.8 7096138.4 13900035.2 176351988.9 163086905.7 6124766.2 10135132.2 11342853.6 8682234.1 19184971.8 9838757.8 12883063.9 5684753.2 7376179.8 13390987.1 8428810.4 9304489.8 10012910.2 4008683.8 8461419 12602091.8 11202099.4 9641230.8 5450402.4 11231297.2 9330132.7 134158482.3 128086187.7 164229392.6 189766705.7 157254122.2 149162115.7 6281870.3 13519895.9 12084080.8 8411771.1 12337985.1 7548515.6 13932269.6 10751363.5 14390324.8 12302201.5 12588989.2 19435204.7 9367087.8 9972586.4 8531426 10502668.5 5576762.9 10335116.9 14480888.8 11198644.1 160086299.9 7517953 16665795.3 18537454.7 10543593.2 10089703.8 10741594 9061973.5 20341875.2 13130708.1 19679838 7524235.4 16677742.3 8304689.4 0 7981293.9 10760229.8 10703270 13368002.6 13720084.7 8489175.5 11955754 26847099.3 199727269.8 186760570.2 163644144.2 154396403 103436285.5 56008634 7076572.9 8414194.4 5832560.7 4116120.1 3179601.3 4228427.2 4879797.2 8610172.2 10674980.8 11191791 8327436.8 3041382.3 10178442.3 16514391.5 4416718.8 6031697.6 13408587.7 5920636.7 5190844.6 14846633.7 10518818.3 172373310.5 96648676.9 12304233.3 18695955.5 20498164.7 15906690.6 15705763.5 10039252.5 13207275.9 5753381.4 9120578.4 12550332.9 8867742.2 17103689.2 14369107.3 22696117.1 8106281.1 18866703.6 7843975 13607836.7 16079099 15065094.6 8976347 198321831.5 150478091.7 213519056.5 183642179.9 142159291.8 131909996.3 8768364 5086774.7 6893839.2 8873711.2 3203211.9 5903634 12682485.5 8323006.8 9081125 7023229.9 2459750.7 7589365.3 7192719.8 7216763.3 12483141.6 8762871.1 6303097.5 7876094.3 9257940.3 5967759.2 180507937 168696041.5 6047003 14957263.3 12175370.4 8058812.9 4230292.5 13931102.4 6242235.8 21394652.8 5709407.5 4141530 4129645.5 5956185.2 9616586.1 16099307.7 11130729.7 5327350.5 11675914.1 8192790.7 9984025.4 138531741.6 126139757.9 163508949.8 14523362.1 178.051_106.2 C00968;C01313;C15503 35-Cyclic dAMP;(S)-N-3-(34-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolylglycine;NN-Dihydroxy-L-tyrosine M+ACN+2H;M+2H;M+H-2H2O Multiple NA;NA;NA 178.051 106.2 4;4;4 178.0587_94.1 68626169.9 80726658.6 62957324.4 61018760.8 79874443.4 74240600.3 86495742.7 87347592.1 99006029.2 74938108 93805388.6 86352029.1 74097086.8 80387279.6 105539813.7 73108282.1 70707309.8 92601986.1 71473566.4 87230088.4 74083637.8 87801906.8 88790997.2 80889965.9 74857001.1 58090948.9 58625734.4 84392545 99156413.5 100303177 78479697.4 99465409.3 62021666.8 70494042.5 97267955 60840320.9 70313864.5 78690610.8 110167427.1 74657753.8 60200698.5 86054366.5 90974229.7 71144359.4 74235434.4 88671966.9 82225808.9 82263852.7 56001239.7 43884574.4 74661735.1 83443935.9 60949401.3 60969878.8 78383265.2 84607530.1 66118705.2 67623151.9 92294354.5 99360137.9 99942688.8 94300919.1 89239980.8 83968207 91307886.3 82273728.5 90735862.4 77117063.9 102710652.8 83776449.9 65464765.5 90273411.3 78941586.7 64804110.2 65638503 66500011.3 85035327.1 92007019.2 82523356.9 94459843.2 67043428.5 97608664.8 95853671.4 88891137.4 80698577.8 81520363.3 62142765 71927978.5 85466183.1 62148527.1 112166922.3 61284454.1 90713489.8 79043711.8 82910627.2 71809769.2 76688406.1 52429811 51555729.8 80206615 79059841.9 61237494.7 60139701.7 93246812 64395639.9 61824139.1 79319512.3 60655651.2 88572298.9 107198080.9 100801437.9 80941687 107550140.1 97084570.1 89544558.1 67914958.9 77301667 71409007.5 68190316.4 73820656.1 70327225.8 88460293.8 70643041.8 59034548.5 76799882.6 83923078.8 93337979.8 69807185.4 64620881 77561863.8 88230240.8 88830042.3 80811016.2 85337111.3 73774731.2 78295755.2 71989914.7 89219464.2 89393661.7 82963454.8 83824331.4 72978491.2 67810623.5 71832718.8 96133994.8 122556488.3 92426550.4 92685252.1 100312308.6 79082362.5 61129994.4 30311944 80885923.2 68564119.6 75759464.3 74796558.7 75101134.8 56834555.2 53755653.9 80481657.7 84986724.2 90683345.5 63433123.8 63481474.3 90763809.6 103874708.7 67864484 87285760.6 77415337.7 81940883.4 71429634.1 82663088.5 84459897.4 75811548.5 40064869.3 74898541.2 84315966 88270849 88410570.2 100730927.8 99081464.9 85364634.1 93268239.4 78827721.8 74061796 74095105.9 88244134.1 74519014.8 91582583.9 96673555.3 86399188.4 80063106.7 85865780 89221387.7 81531363.2 94063467.1 92779957.6 63894626.7 80741594.7 78543607.9 64868089.6 63001065.6 90735315.9 73900624.5 90734859.5 96193822.4 98446104 93934145.6 84409963.1 71986328.7 72440850.8 84992564 72582070 85617329.9 83760143.4 80706487 89697132.1 86742459.5 76706189 89744549.2 80280968.3 112768054.4 69010753.7 65088066.7 89842601.7 90503312.3 84530937 84471027.5 71330859 92934617.6 80505511.2 87825982.3 72723668.1 62822355.9 133224833 62800190.1 68613927.2 87416462.2 77414945.4 91103478.1 89222249.5 88601762.5 67712104.9 55373314.8 50771647 71087438.4 67671816.4 178.0587_94.1 C07155;C07756;C15077;C16628;C16629;C18466 Tranylcypromine;7-Aminocephalosporanic acid;7-Aminocephalosporinic acid;7-ACA;(7R)-7-Aminocephalosporanate;1-Phenyl-3-(phenylsulfonyl)-2-propen-1-one;3-(Phenylsulfonyl)acrylophenone;Albendazole-beta-hydroxysulphone;Albendazole-gamma-hydroxysulphone;Hexaconazole M+2Na-H;M+2ACN+2H;M+2ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H Multiple InChIKey=AELCINSCMGFISI-YGPZHTELSA-N;NA;NA;NA;NA;NA 178.0587 94.1 4;4;4;4;4;4 178.0863_47.8 8492289.3 9602392.8 6077525.5 5243097.1 10442314.7 10417263.4 14687952.9 32898865.4 12456636.3 13406147.9 12987104.1 11456421.2 15969425.4 11252406.6 18628439.8 17144508.3 11279382.7 15718336.9 11134663.1 20429256.8 5092436.9 6717756.4 17937811.1 16976951 10579706.9 6740517.8 6644861 7849889.7 9876716.2 11627266.9 12488056.4 32965429.2 9020358.4 5310004.4 17155420.1 10938405.4 11787759.8 10690448.8 10063474.4 16387355.3 8101454.8 12103170.9 15175587.7 18729044.9 11079854.3 13424397.1 16497778.2 8274780.9 5701573.2 7306246.3 10490112.5 8971617.7 3301790.2 5684641.4 12449695.3 15136376.5 8074477.2 9010978.8 18053560.4 17696130 23294850.8 15362016 11995721.6 10147515.5 22929177.1 11199085.8 9440124.7 8450919.4 18993613.8 24643129 15769391.2 27282136.5 9617534.6 11019209.6 2980091.7 4497812.3 24115856.2 11340578.4 9219900.8 16203888.3 10726140.7 12804165.5 21080069.2 10973584.7 8948462.5 11110879.7 7191200.7 15950692.1 18960033.7 15553871 13233358.6 10202817.1 10325702.7 9412769.6 11288912.9 7245763.7 11142471.7 6668557.6 4714685.3 7868091.9 11336065.2 3547777.2 4162402.1 23720160.9 7000567.5 6639743.9 13818136.2 11790222 17536370.6 7741530.7 13164927.6 14019153.2 14578831.5 23867437.9 14859458.9 14683744.6 24213642.8 10382351.9 13903677.6 11151985.5 12886544.6 15011919 16409945.8 1714989.5 22062173.8 9543757.6 25526390 9905683.9 10488687.9 7367133.9 15816708.7 19105824.8 17137304.9 17649236 18024238.1 14096444.7 11108884 6449444.8 8623882.5 14173558.9 6602358.7 19567195.6 9668073.7 10707020.1 11362500 9867729.7 5975940.4 1928592.1 8625980.5 9884258.7 6607225.8 4846503.4 11225737.2 13832394.2 12238708.9 5368244.5 10520359.1 30579178.7 31166129.8 13921443.3 12647358 10069602.8 14616792.8 10625540.7 18849068.7 18850105.1 12307734.3 15893812.7 19967476.2 10009716.1 7691457.4 12686909.4 17500652.2 8744427.4 4975177.2 9569647.3 16797557.9 15514441.6 13428974.5 17519526.4 20924700.7 18015753 13774139.9 8848877.6 16428594.2 6832600.8 7061948.6 13420826.5 11435945 5402556.7 7200211.3 6597832.6 13229423.5 22450722.3 8507668.9 16045822.2 6564475.7 5671973.8 10234260.8 8174898.5 6530764.7 3613024.7 7398589.2 13538598.8 14639830.6 11466637.6 7119586.5 10582010 11893408.7 9923187.7 27118535.3 27231771.6 20439755.5 13828313.6 16206887.8 15967602.4 11098813.5 7715103.6 16166346.3 14031202 4143279.4 10643134.4 5562925.7 4109437.5 9567673.4 21054622.6 9222475.8 16953945.5 12031954.4 20846540 8000582.5 18072293.8 15879830.4 11100362.4 7758696.3 15730130.4 19136098.2 13837455.4 10828009.5 13249318.3 19428540.1 12077376.6 5005726.8 5522152.2 3638144.6 9377828.5 15909724 178.0863_47.8 C02717;C03012;C04547;C06145;C07719;C07726;C08513;C09014;C09644;C10340;C10372;C10540;C10570;C10594;C10601;C11017;C11708;C11839;C12819;C14275;C14785;C16213;C16225;C16984;C17904;C18133 N-Feruloyltyramine;trans-N-Feruloyltyramine;Naphthalene-12-diol;12-Naphthalenediol;beta-Naphthohydroquinone;12-Dihydroxynaphthalene;12-Bis(4-hydroxy-3-methoxyphenyl)ethylene;3-Butyn-1-al;2-Formyl-1-indanone;1-Formyl-2-indanone;Acetylcaranine;Belamarine;5-O-Methylalloptaeroxylin;Perforatin A;26-Dihydroxy-4-methoxydihydrochalcone;Eleutherin;9-Methoxy-alpha-lapachone;Vestitol;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-;Kresoxim-methyl;BAS 490 F;Sultopride;N-(3-Oxohexanoyl)homoserine lactone;Kainic acid;alpha- Kainic acid;Kainate;Furan;14-Dihydroxynaphthalene;14-Naphthohydroquinone;Naphthalene-14-diol;23-Dihydroxynaphthalene;(-)-Vestitol;Laurolitsine;alpha-Allokainic acid;Deoxyshikonin M+ACN+2H;M+NH4;M+2ACN+2H;2M+ACN+H;M+NH4;M+NH4;M+ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+H+NH4;M+H+NH4;M+H+NH4;M+ACN+2H;M+2H;M+H-2H2O;M+H-2H2O;2M+ACN+H;M+NH4;M+NH4;M+2ACN+2H;M+ACN+2H;M+H-2H2O;M+2ACN+2H Multiple InChIKey=NPNNKDMSXVRADT-WEVVVXLNSA-N;NA;InChIKey=KQPXJFAYGYIGRU-ARJAWSKDSA-N;InChIKey=OGQNOIVDVXRWRE-UHFFFAOYSA-N;NA;NA;NA;NA;InChIKey=MDMCODCJMHTFIZ-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=KYVJVURXKAZJRK-UHFFFAOYNA-N;NA;NA 178.0863 47.8 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 178.0897_33.5 2008514.3 0 0 0 0 1716294.1 3511566.3 1049312 3476567.3 877701.4 1364338.4 1961126.8 0 0 592556.7 906158.1 0 0 794667.2 685687.9 1389970.4 9480445.5 1472308.9 0 0 2131686.4 1049911.1 1998490.2 7177862.1 0 0 1400028.7 1394030.9 1518142.3 0 0 0 1910866.6 1155363.9 1390198 0 1302979.7 2851524.1 0 1020435.9 3565583.8 648082.6 1015756.2 0 0 763262.7 136964.3 1128499.4 520464.2 911345 0 0 0 4632976.4 5924741.7 1442959.2 0 0 0 0 0 2150201.8 6172250.4 1845868.2 1300672.7 0 1620296.3 754917.7 1098948.6 573252.1 737121.1 899811.4 1168569.1 0 3736998.6 0 0 0 568587.5 0 1291226 711241.3 0 2558423.2 0 0 6866304.3 2415246.1 2925090.1 947064.3 0 775698.8 10114.2 994130.8 468766.9 452993.9 696719.4 639690.8 794112.7 2850674.3 1635403.4 1754600.2 0 0 0 832867.4 1133367 1193950.4 0 0 1816852.9 1664117.2 0 0 1622009.2 0 2779492.5 2819664.8 0 0 0 0 3461723.2 0 833467.6 578309.9 1354373.4 892059.8 2085899.8 815158.5 2299744 6159400.7 0 4354645.8 8350420 931304 1805068.3 0 0 260608 0 50907.3 823818 416479 999679.7 712094.8 0 0 1020217.5 0 0 0 0 0 8057541.5 0 3659580.6 0 930188 4497038.6 2208013.5 0 393263 2689949.7 0 2067712.1 712167.3 1297639.8 201266.6 0 0 0 1801200.7 602169.6 959360.6 528441.5 1897603.8 0 2890459.6 0 0 3113566.1 739437 1112418.4 0 5628194.1 635350.5 0 0 0 1092771 7435.1 1093302.4 3803624.7 961118.9 3254501.1 0 0 0 1084279.2 4280602.5 2532635.4 1479079.6 1355020.3 0 0 0 0 0 3448090.6 818426.7 4382336.4 3994766 1659572.7 1261521 0 2130164.8 1243648.9 496921.9 881287 392527.6 3122264.8 5527890 1052204.8 0 218926.2 0 0 0 0 0 0 3090979.7 1146535.3 0 0 0 0 0 0 2845903.6 0 178.0897_33.5 C17217 Dihomomethionine M+H Unique NA 178.0897 33.5 3 178.1073_83.1 6438894.6 5470736.3 6844140 5217734.5 3161338.8 3590296.4 2799878.4 3628240.4 3534568.2 3032776.4 2345820 2497226.3 2734726.4 3688836.7 2730322.2 1903571.7 2936686 3869684.5 4291089.7 3343158.3 3085380.4 3810707 2736925.5 3572298.4 3926230.7 5829894.3 5921380 3827735.3 5414981.2 2834976.7 3750281.6 4900533.4 3588091 2637684.3 4340774.7 3035308 4110558.4 3239983.4 2710722.5 2865884.7 1892058.5 2989262.1 2703431.9 2643489.7 2760533.1 6349776.6 2761252.4 4896788.4 4882601.7 4394177.1 3366695.6 4595948.4 6023664.1 5574748.1 4379796.7 2603523.3 1991227.5 2312004.2 3029764.7 4807026.7 6238858.9 5289131.1 3911362.4 3589101.6 5709834.1 4941600.1 3792720.1 2967762.2 5462408.1 4277009 3568852.8 3832862.5 3069319.3 4214230.7 4482316.3 3718521.1 2732860.1 2949259 5232145.1 6450904.7 3549052.1 4745024.9 4160255 1817654.3 2645390.1 5331502.8 3028167 2576478 4071944.7 3071351.2 3915867.1 2293052.2 2535749 4572799.2 2042019.4 2874897.5 3131062.2 4534678.7 3485377.5 3642522.5 4554979.5 5448556.5 3924011.8 3388827.4 5572458.9 3877039.4 3700810.3 4068239.8 3487352.3 5658168.4 3704328.8 4292443.7 4681234.7 3586756.9 5944689.4 2947070 3748452.2 3589503.7 2348617.4 3166203.5 2261267 5414127.2 3404399.4 4286303.6 3019866.8 3176887.5 4581361.1 2937021.9 2770421 2718439.4 4446311.3 4509167.6 3744447.6 3354795.9 2839452.9 3315712.1 2078024.7 3027433.2 2067747.4 1983388.4 2985021.9 3791396.5 2596703.9 1572122 3889205 4495511.7 7698785.8 4638601.9 4833180.7 6278309.7 6410752.7 0 2925326.6 1938321.6 2345949 2025963.3 2746831.7 3612775.4 3373326.9 4006239.5 3692929 3971544.3 2138467.5 2898371.9 3167272.5 5143465.4 5333928.1 2919203.1 3342612.6 3278156.7 2761078.6 3163004.1 2832018.1 5831736 4010594.3 2318074.2 4081780.4 5232394.4 4290489.7 5910289.9 5565256.3 3554017.5 2847043.6 2725526.4 4290262.8 2807128.3 4142374.5 3803367.9 3634462.2 3091846.5 2999692.8 2092671.3 3876643.9 2840682.3 4358729.3 2725176.8 5551474.6 2804595.8 5010346.9 3945306.1 5824514.7 2267347 5377490.1 2258645.5 5463249.9 3354747.2 3572190.9 3706301.2 4321729.1 3863989.1 4867651.8 4063363.6 4817339.7 6049920.1 4780522.6 3094486.2 4381928.4 4560667.6 3120111.7 4043632.4 2499085.7 3813181.3 3114330.1 2947141 3300245.2 3545775.6 3718053.6 4830274 2060628.5 4475170.1 2966472.7 3854889.4 2088105.9 1822199.8 3745626.2 2287787.4 2559093 5090363.6 2486129.8 3183784.7 3747982.3 3418823.4 1189173.9 5224545.1 4443691.8 4857170.3 6776778.2 178.1073_83.1 C16994 Anthopleurine M+H Unique NA 178.1073 83.1 3 178.1227_192.3 2245058.7 1803780.1 4701912.9 2592323.8 2987286.4 1549433.5 2345553.7 2400059.4 2173877.6 2234070.1 3845364.2 804380.8 1786939.9 3572604.4 2877778.7 1424992 3275959.6 1970600.7 3135961.7 3138032.7 1482532.4 2165475.7 2588851.1 2976498.1 3480904.2 2633980.5 3915400.4 2590302 1769604.1 2382123 1544585.2 1039679.1 4012064.1 3389261.9 1625472.9 1621128.8 2655480.6 3481027.7 3058804.3 2304240.1 3877849.1 3563219.2 1753839 2731224.4 3294475.3 1031340.4 3498102.5 2573604.9 3809647.9 2970263.2 4946105.9 3587072.7 1287610.3 3010002.4 2172973 2537348 2383610 2328663 3943782.7 1220218.7 2004072.1 3845547.3 2255897.1 1853423 1950754.2 3504434.7 1769226 2915110.3 2159402.3 4801563.3 3169442.6 1756805.7 2822126.2 3260964.6 4343048.4 4194355.8 1365923.7 2242874.5 3228657 2198791.4 2499440.8 2155774.2 2023355.8 1708532.7 1934307.2 3361473.3 1690670.3 3500938.2 2270406.2 2450861.6 1987505.3 1829694.4 3075826.8 1841051.5 1186104.2 2475218.5 2400406.2 3516304.5 4613894.4 4380062.5 3050037.5 3492028.4 4495331.5 674282.7 2362142.4 1600158.9 710681.8 2600441.8 3048296.4 1511090.3 2209302.6 2001902.1 2937864.5 1268599.5 2295183.9 2237111 1823288.1 2323574.2 1980496.4 2298787.1 1854967.9 1605333.9 1483762.9 4267192.8 2130037.3 3498323.5 2395295.8 2320811.6 3418967.2 2600668 1299448.6 3577848.4 3504220.9 3627582.8 2996697.1 2983003.8 2023285 2365194.1 2592850.4 2036870.9 2961428.5 3364605.9 2179507.2 2728843.9 2854665.3 3034164.7 4391934.1 5141811.1 3366547.5 4511981.2 3508742.6 2415203.1 3248707.9 3813178.8 3325125.4 1752759.5 2909989.5 2805756.5 2270508.3 3468151 1567968.5 4103521.6 3248478.1 3150689.6 2943965.8 2270714.2 2703717.2 2570403.6 2091244.9 1585516.3 566681.1 1982898.2 2959089.3 1599347 2419926.3 1591503.5 2367124.4 3901376.1 2790915 1764457.2 2732519.2 4261484.8 2656917.5 2336213.4 499806.1 1971822.9 3244340.7 4256767.7 1427955.4 1954818.3 2248769.9 2716501.1 1260079.3 3016858.5 2150123.9 2596916.5 2768103.8 3336941.4 3693772.8 1371888.5 3102003.3 2603266.5 1866162.7 1589615.6 1932004.9 2766422.5 3021070.1 1935963.5 3201643.6 1971245.5 4810021.4 2363912.8 1639717.6 4367545 3784139.6 2562701.2 2564584.1 4071996.7 2267664.4 2353295.1 1081970.9 1318164.7 3071594.3 3060978.4 4440934.5 4487094.5 1076213.2 3720103.4 2534274.1 2027288.7 2085570.7 3213561.1 1937363.7 1912493.9 2198870.7 1914042.5 2985179.7 2969857.9 2871244.7 2945660.4 2047554 2600269.6 1585097.6 1682005 2546015.6 4287338.9 3379066.7 178.1227_192.3 C07432;C09991 Phenmetrazine;Valerianine M+H;M+H Multiple NA;InChIKey=ZRJLCVQCZVXUFB-UHFFFAOYNA-N 178.1227 192.3 3;3 178.4958_118.9 5572854.9 7550853.6 3831476.6 2668149.6 7133273.5 9402318.3 6732786.6 3815736.6 6586154.8 5955855.8 5515493 4680847.4 5466954.3 6769125.5 4502216.1 7009126.4 7938362.1 7689369.8 4792809.5 5439240 5056385 6918432.9 8627625.2 5943435 7414129.6 6333842.3 6063847.2 5795670 6912570.5 11145327 5607181.7 10002651.3 5687776.4 6689891.5 10078161.3 5275600.3 5650526.8 4927656 4656541.8 4418258.8 4732364.2 7383187.6 6488112.2 6086123.3 3623749.8 5386906.5 4367294.1 6616156.3 5623300.2 4003296.2 3859795.9 7029361.9 6266820.8 0 4283529.6 8853763.7 4786476.2 5005985.8 10641265.1 5584285.1 8182964.2 7635078.2 7220663.1 5861487.3 7342389.5 6013359 8567581.2 5358826.4 7695829.8 6436629.2 6689248.9 5682220.9 4488514.6 4384292.5 8959457.4 0 4619505.7 5317350.2 3432756.8 4818351.9 4523920.5 4864899 6482777.4 4910613.8 6344679.6 4425550.9 5073163.6 5279669.3 5796501.9 7666086.9 8245449.3 4956605.9 4569386.5 9829190.9 5961845.9 4173814 3554457.9 3886386.9 0 6010388 8501324.6 0 9423432.9 7402552.8 7516349.3 4048992.5 4660377.8 3596719.2 10745517.7 5968104 6848955.4 3698375.8 4969184.4 5651425.4 8525917.5 5899707.7 5410358.1 5590223.8 4631130.8 5889036.9 7635778.2 5756230.9 8155341.6 5454151.3 4782113.4 5374689.2 8472460.3 4903446.3 4394868.1 4416384.8 5495334 4775757.3 5873792.5 3667523.1 6037551.2 6599058.1 5865117.2 0 6040433.9 5617902.6 5696870.1 4704023.3 4328058.5 5464095.2 6214251.4 7755062.7 3637420.9 5794219.6 5536161.7 10067857.9 10693880.3 3786579.9 7701231.7 5325194.4 7101962.6 9163838.9 7335062.8 5444682.5 4693604.7 7454532.3 6803943.9 7619629.5 8190924.6 5016941.3 8267960.1 8343438.2 6911621.7 4423227 5834606.8 8187527.8 5569102.2 6053545.8 5486594.4 7589749.5 3233213.6 5309641.6 5597687.8 4239092.2 4720581.1 7828426.9 4969667.7 3801187.9 5067747.3 5093929.7 5046883 4697307.8 4926270.3 4413108 4098469.2 6107734.7 5050474.2 4818448.6 4698537.8 4521224.1 7093435.1 6106448.4 5719752.2 6965539.8 2228200.8 0 0 7844676.1 5153266.2 12692920.2 5196188.3 4440835.5 9831575 4640435.8 4483703.7 4859499.4 3791803.8 7364882.7 7853290.7 5040226.2 3740159.4 6033165.3 5000934.5 5430230.9 5165828.8 4780531 5258631.2 6782342.1 0 7547980.8 5589312.6 5153664.4 8598464.1 5494485.5 5304907 4901118.2 5318603.4 5144531.3 4810808.5 5361316.4 0 5470200.7 5341756.2 5225417.1 5504110.3 7550777.8 5996821.3 9860524.1 5060856.9 6205042.7 5111100 0 5258858.6 178.4958_118.9 - - - - - 178.4958 118.9 4 178.552_116.8 0 22441718 22058270.9 20228538.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11799511.4 0 0 0 0 0 24398055.7 21698346 1722918 0 0 4898543.7 0 14829495.6 0 0 0 0 0 9995221 0 0 0 0 0 0 0 0 1896091.1 16115327.1 14993869.9 34203224.7 21853613.4 55936747.3 65735074.8 0 0 4453393.3 0 0 0 0 1225749.1 1754470.9 0 1122704.1 0 5820936 1266606.5 0 0 0 0 0 536492 18441202.2 23276200.5 0 1270675 1522107.2 853850.2 2771458.8 2377951.2 0 0 808003.1 2481334 1332441.4 1729680.7 0 3635970.7 0 2083822.1 885035.8 0 0 1911237 1535248.4 14463430.7 13773338.1 18043721.3 17631625.7 15252251.6 13966264.7 3400590.7 4787623.6 4110334.1 4519996.6 3779628.4 3762286.2 4889632.8 0 4934895.5 0 0 0 0 0 7432432.2 4225919.3 0 4426106.5 4963543.4 0 15466210.5 3831886.7 4644152.2 0 6130655.8 4118948.3 6117148.8 3879263.6 4752834.8 4946134.3 4081437 3988980.4 4459718.6 4176861.8 0 5618185.6 3692380.2 0 4636583 4943059.8 0 4106929.8 3689758.7 21015320.5 19097533.3 100911574.7 32496653.2 72258979.4 2453464.4 0 6212575.3 0 0 0 0 0 0 0 0 0 0 4362221.4 0 0 0 4599919.1 0 0 3309610.8 0 27371883.5 5029100.7 2870629.2 175213 6497230.3 0 1028377.8 0 0 0 0 3573785.1 0 3753836.6 1892132.5 1767035 2684360.1 0 0 0 4767077.8 89907.7 0 12548782.1 8931482.2 13467470.5 25003107 18327876.8 17091094 0 0 0 0 0 0 0 0 0 2052948.7 536277 0 0 0 0 0 0 4207079.5 0 412051.7 28144320.9 23468777.8 0 5623348.6 3323546.7 0 0 4199296.4 0 4476443.7 0 0 0 3072608.1 0 5869702.2 1038867.4 1602733.2 53517.3 0 12143214.8 17322622.3 16998357.1 22867171.3 5233109.2 178.552_116.8 C04677;C06939;C07590;C11185;C18910 1-(5-Phosphoribosyl)-5-amino-4-imidazolecarboxamide;5-Phosphoribosyl-5-amino-4-imidazolecarboxamide;5-Phospho-ribosyl-5-amino-4-imidazole carboxamide;AICAR;5-Aminoimidazole-4-carboxamide ribotide;5-Phosphoribosyl-4-carbamoyl-5-aminoimidazole;5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide;Dantrolene;Rofecoxib;Nuarimol;25-Diamino-6-(5-phospho-D-ribitylamino)pyrimidin-4(3H)-one;25-Diamino-6-(1-D-ribitylamino)pyrimidin-4(3H)-one 5-phosphate M+H+NH4;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+2H Multiple InChIKey=NOTGFIUVDGNKRI-UUOKFMHZSA-N;InChIKey=OZOMQRBLCMDCEG-VIZOYTHASA-N;NA;NA;NA 178.552 116.8 4;4;4;4;4 178.5695_100.6 808049.4 0 0 0 730072.6 0 0 0 0 0 0 0 4769499 0 0 0 0 0 0 562608.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 655068.9 0 0 0 0 0 0 0 0 828961.9 724186.9 1076551.4 905096.4 769311.7 0 0 0 3335141 0 0 0 0 833561.8 972457.6 887502.7 606769.9 0 0 655490.5 0 388489.2 1081380.3 0 1750023.8 869827.8 0 0 1000102.8 553973.4 444408.4 0 0 900783.5 921437.9 1225781.8 693838.3 572107.9 1806062.9 1454525.6 499282.4 0 302782.7 0 622422.5 0 0 0 0 0 0 0 493118.5 959879.5 0 0 4224834.4 0 0 0 0 473548.4 0 515692.3 0 2692353 247312.9 813934.7 476665.8 675608.4 0 763895.1 0 0 412099 0 0 0 0 0 0 0 0 0 0 0 593488 0 0 0 0 1642878.6 0 0 0 0 1011509.3 0 0 0 0 0 0 0 3212999.8 0 0 0 0 0 0 0 0 0 0 1843927.4 0 0 0 0 0 0 0 0 0 0 389016 0 0 0 0 0 3997965.5 654383.3 1949506.1 0 0 1726926.3 361026.4 0 0 0 0 0 0 749474 1057047.3 0 0 0 0 0 0 0 0 0 0 0 0 678827.1 0 742568.7 1556708.5 0 0 869881.7 918867.6 787805.6 0 0 723688.4 1401793 789398.2 774075.1 664201.3 0 1123586.6 630671.2 861450.7 0 0 0 601634.3 0 712127.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5791821.5 0 0 0 0 178.5695_100.6 C07843;C10432;C10441;C12208;C13403;C17303;C19808 Ketamine hydrochloride;1-Caffeoyl-4-deoxyquinic acid;4-p-Coumaroylquinic acid;p-Coumaroyl quinic acid;trans-5-O-(4-Coumaroyl)-D-quinate;Sodium caffeine benzoate;AL-321;5-(4-(2-Methyl-2-phenylpropoxy)benzyl)thiazolidine-24-dione;Glucovanillin M+2ACN+2H;M+H+NH4;M+H+NH4;M+H+NH4;M+H+NH4;M+2H;M+ACN+2H Multiple NA;NA;NA;NA;NA;NA;NA 178.5695 100.6 4;4;4;4;4;4;4 178.9495_88.4 1376366.1 1821153.4 1451654.9 1314397.1 2344827.5 2700735.7 3125582.3 2935996.4 2748275.4 2134829.7 2560928.3 2447480.4 2721984.5 2822463.3 2388502.4 2752078 2713448.9 2431942.7 2417002.2 2588459.2 2627904.6 2585710.4 2803598.8 2827511.1 2503177.1 1329882.1 647414.9 1822860.7 2480742.1 2113647.6 2201106.3 2185733 2556559.1 2869186.1 2594850.2 2105291.4 2266178.7 2540152.2 2218111.5 2640091.4 2712605.6 3280605.5 2681723.2 2486795.5 2307253.4 2327843 2046335.6 2667480.4 1379536.8 980689.3 574082.4 0 1613889.4 1058582.5 1148989.8 1960320.7 1932285.5 2115178.4 2366608.6 2134573.8 2068027.6 2431488.8 2313578.9 2175062.3 2377448.2 2390989.9 3335759.8 2384633.8 2414755.3 2672195.9 2613395.7 2880784.1 2233340.2 2830988 1926092.8 2054095.8 1363714 1751757.1 2134817.4 2003525.4 2196525.8 2475798.6 2990614 2475342.7 2479150 2784688.1 2311664.3 2398575.9 2612398.5 2375040.4 2957130.4 2831537.4 2438166.3 2618436.5 1974653.7 2062902.3 1899496.7 680077.4 4356281.3 0 0 1637729.3 1445260.1 1192833.5 2034711.4 2070498 2679070.3 1983704.1 2538824.5 2212252.7 2698919.7 2330945.9 2129257.2 2360124.1 2989028.8 2561037.8 2908285.1 2337136.6 2848840.3 2391672.4 2736682 2583316.4 2680104.9 634429.2 1725648.4 2209614.6 1995630.2 3095223.6 2333378.8 2111520.5 3041861 2186161.5 2258718.6 2787318.4 2301019 2401035.6 2317845.7 852739.2 3383687.6 2773263.9 2355096.7 2772765.1 2590530.8 2260649.8 2433250.9 2757822.2 1484556.5 1499769.8 0 1484149.7 864673.9 1513415.8 2891378.7 2952777.2 2184303.6 3213819.9 3021777.6 3066424.4 2878667.5 2737227.1 2437300.9 2856108.1 3023005.8 2599175.4 3038905 2825635.5 2525808.8 2123222.1 2534873.6 2366423.9 2322146.8 2750795.8 3042356.9 1099697.7 1395643.7 2104423.4 2393616.3 2338623.9 2016904 2335068.6 1987055.1 2079734.6 2391274.9 2614010.5 1981873.1 2054248.3 2491448.5 2053793.3 2112910.9 3071237.6 1976358 2141627.5 1680087 2079350.4 2519408.8 2281387.1 908786.3 749918.3 0 0 2616538.2 2366715.2 1886502.8 2894205 1851240.5 2069723.9 2928499.4 2618656 1782853.8 1954161.1 2190010.1 2148508.6 3395042.5 3109154.2 2141189.4 2130964.7 2492801.6 2297033.6 1820638.8 1838511.6 1956313.8 2108333.1 1553110.9 2550613.4 1298276.5 1825702.7 2439604.4 1896697.9 2547037.8 2039508.6 2418699.7 2128552.1 1879469.4 3359375.2 1841747.2 2703766.2 2247568.9 2613311.7 2174643.6 3402613.4 3425486.9 2853022.6 2084158.2 1584178.7 1113297.4 848369 2177261.1 178.9495_88.4 C03076 4-Bromophenylacetate;4-Bromophenylacetic acid M+H-2H2O Unique NA 178.9495 88.4 4 178.9907_208 15399360.5 16807587.8 7859952.1 6542256.1 5588032.1 1061798.4 21781335.6 10952860.3 10447211.6 10786674.6 2876384.6 13359969.8 14004478.3 0 7962963 0 19327650.6 12156578.1 14071166.4 12698200.3 9603340.1 10762147.6 8833325.7 13879172.4 1934862.4 199540.9 3327570.8 9600594.4 10483374.1 11484052.4 11470708.1 8601432.4 11836613.6 1869337.1 9946469.4 11911047.2 0 11672730 2916503.6 19009077 17864404.7 9612184.2 0 9637026.3 9925546.7 2764002.8 12908902 6841342.3 14801539.4 7646796.8 7624111.4 0 0 3493754 2248556.2 5137786.9 0 11040654.9 9371544.1 8769810.1 0 16622430.5 0 22806021.7 7459942.9 1313015.2 4577129.9 16756105.8 6267913.8 8022045.4 14257406.4 5494562 15825054.8 19254311.1 819494.5 3799574.1 9843809.2 3816758.2 5719350 0 0 4427178.2 0 4205713 11226727.2 7176424.8 7326711.2 11142047.4 5080182.2 11984803.4 6162058.3 18141113.5 6108860 1961410.1 4774749.8 11602998.8 7527102.8 11339431 2033073.7 0 0 0 2786535.4 8348586.8 7751863.4 6631306.4 0 4324585.2 2356879.2 18492066.7 4187020.6 8506797.2 12230310.6 19595628.7 18140240.2 18073815.5 10147672.3 12464938.5 15340824.9 4981510.8 10365269.8 4894762.5 13606962.8 0 7481094.4 8904175.3 4744352.8 18464334.5 7005474.8 11309198.1 3049135 9627336.7 2678566.8 0 9140225.1 9305360.8 6619083 5105676.5 280859 13132702.1 6894642 15472623.9 8843084.9 19411361.8 13129023.6 14402498.2 479792.3 1968381.5 1081562.9 2571977.7 2276276.8 8446832.6 6369132.6 21372838.7 4479773.3 3390878.9 19662418.1 7333690.5 6245595.3 4073265.8 10610120.3 14083930.1 3941590.9 14194851.8 2811099.4 0 22414147.1 0 5432348.3 13783597 3666866 9749023.8 6974783.7 12169594.7 15227566.6 15509183.3 9118061.3 5212377.7 2570021.6 5314539.8 10911922.2 14531120.5 10638137.1 0 13875001.9 3454450.2 0 6790830.2 4497146.1 8816918.6 0 5240095 3377913.2 0 4773265 0 0 3779570.4 3267828.5 4039603.3 0 2256187.2 5123107.9 12272201.6 5384808.2 7322914 5901735.3 3190976.3 8668555.1 9542944.1 4604367.2 6086759.4 0 7129474.9 7442920.3 4608879.5 7593531.5 5656738.4 5107593.6 7557221 6939506.7 3780851.4 1785181 0 5388500.6 6453273.9 5678205.8 12499610.7 13024572.1 12232988.6 10828995.5 4955838.6 5056475 18850251.8 11137924.6 18028580.7 9576640.5 17597278 0 5302977.8 12186164.7 0 11348973.9 15689865.9 5012076.6 5432711.1 11533667.2 178.9907_208 - - - - - 178.9907 208 4 178.9908_145.2 3794861.4 0 0 2502191.4 0 0 0 0 0 0 0 0 0 0 0 0 3958102.3 0 2048524.6 0 3169467.5 0 4898965.7 0 2552616.4 0 0 0 1651160.8 877813.1 5464866.3 0 3276840.9 4184050.7 0 0 0 3140318.9 0 2340218 0 0 0 3878613.9 0 0 1479764.8 0 0 0 0 0 1894488.6 2399937.2 1981790.4 0 0 0 0 0 0 1246136.6 0 1146893.3 4300301.5 2755844.6 0 4469978.4 5060231.1 3274654.7 0 2505931.9 0 3275947.5 1973692.1 1308795.8 2419944.4 0 4081292.3 1788483.6 0 4409123.9 3253939.3 4899009.9 2961587 0 0 2363437.2 2428779 0 0 0 5388772.6 0 0 0 0 1528475.1 2118021.3 0 0 869751.9 2521106.3 0 1405531.5 2862059.9 0 0 0 4746503.7 4569492.8 830053.4 2923843.7 0 0 3372474.4 0 0 2517254.3 0 0 2899966.6 3035898.3 1212261.3 3424938.2 3933285 3764778.3 2792592 0 3064013.8 2930421.5 0 4608446.6 0 0 5512515.8 0 3497530.4 0 0 0 0 0 0 2430127.3 0 1405078.1 1025326 2215518.9 0 1845022.9 3345947.4 0 0 877679.7 3998033.7 0 0 0 4101734.1 0 3171245.7 4127713.6 0 3412889.3 3429121.1 2665039.7 1728122.1 1704340.4 2342050.8 5334840.5 0 0 3096403.5 2084712.2 0 1153920.1 3972468.6 3240886.4 0 677076.1 4206180 2702012.5 3650345.6 1872642.3 0 0 0 3749239.4 3125720.5 4401490.3 0 0 0 0 0 937579.1 2462868.9 0 1053443.3 615615 1462341.6 3294619.7 0 1611950.6 4157238.4 2042520.7 4110656.8 2215686.5 0 3943406.9 2630372.6 3596175 2953070.8 3982097.6 3769578.8 2627702.8 3868577.1 4002784.4 0 3620891.7 0 1194580.4 881963.4 2721338.2 0 2111895.2 1804603.9 1858069.5 2346186.8 0 0 3616483.7 0 2325005.4 0 0 3669080.6 2441477.4 3869056.3 0 3784058.9 2495223.4 1957685.3 4439052.5 1833726.3 1169745.3 178.9908_145.2 - - - - - 178.9908 145.2 4 178.9908_21 1420794.3 665068 723471.9 670028.8 703744.7 765146.1 784518.6 808809.2 750087.4 722271.9 750195.7 794822.7 855919 738926.1 752294 863233.6 723239 761692.2 854490.7 761804 697501.7 726621.6 685309.1 747367.7 701688.6 957181.7 614298.8 644760.2 639353.1 616644.2 667316.7 651326.8 658223.5 641649 741350.4 713348.1 733857.5 750559.4 723139.4 745871.5 742939.6 684555 715377 714623.2 769497 705757.8 697884.3 714286 667818.9 636952.1 703133 664037.1 611703.9 582775.9 647484.9 639853.4 680582.3 765167.1 668074.2 790988.4 757479.3 774502.8 788452.5 778255.3 795292.1 758133.7 631280.2 904267.2 846295.2 980749.2 794743.7 747026.9 696850.4 832308 739061.1 557197.6 509009.5 731249.6 660187.9 902980.6 625930.8 792501.7 763914.9 720927.2 688493.6 788892 792498.9 723801.4 713209.6 735698.1 740079.2 749880.3 624248.8 698279 750277.2 721328.8 761034.1 764463.7 294765.6 456827.4 517717.4 510114.7 512596.8 576068.3 602843.5 692917.6 642792 646890 566436.1 726303.1 675434 720094.5 699390.2 722496.9 721752.8 733191.7 856272.3 724289 858457.8 851989.2 826692.4 788066.2 719621.9 833836.7 703436.2 671155.8 866475.7 705321.8 771291.3 954039 749366.4 766849.4 684842.9 782098.3 696242.5 725989.4 676145.4 1174827 715555.7 738181 843427.4 755967.3 748050.8 737139.4 672954 700583.9 729871.7 583676.5 486889.8 436847.3 524320.6 625221.5 887906.1 563817.9 821577.5 680608.2 709217.2 748578.9 799368.8 881319.7 696477.9 731271.3 725885 688079.4 695188 886251.3 722929.1 739711.8 755500.2 732373.1 814461.2 814885.5 802558.9 756018.5 557887.8 584268.6 690204 748303.3 641955.6 604437.9 656793.6 670405 834026.3 666081.5 728408.8 650032.2 645846.3 606157.8 677742.5 694441.2 657043.3 850822.4 763411.5 965536.2 541279.3 607771 594563.1 1043802.2 659429.6 688983.3 735788.2 670986.5 578134.2 635246.8 740018.1 670693.8 671978.1 709805.7 826214.9 786942.6 760837 675072.6 814209.8 806626.6 732739.7 820711.4 854356.2 679745.1 660290.5 692950.9 609359 705135.2 787304.6 883415.6 522778.8 615638.2 514166.1 683242.8 682223.9 827245.4 667507.1 608415.5 640877.9 704983.8 1107508.4 803084.9 647456 665988.4 601568.1 666556.1 627759.8 570275 561742.8 606613.8 631986.1 630263.9 728730.1 178.9908_21 - - - - - 178.9908 21 4 179.0025_202.5 0 0 0 0 1677068.5 0 878656.1 526974.2 626689.5 574353.4 0 729628.4 1138505.8 809029.9 590774.8 615156.8 911777.7 744467.3 0 909276.2 887628.8 769754.1 960915.7 1146711.6 1131607.4 0 0 593577.9 0 614310.7 961440 946159.3 0 538926.3 2794444.7 0 0 808569.9 441662.8 950408.1 963125.7 558124.3 719191.2 1650558.9 1464410.4 1361802.4 2054282.4 1435089.1 0 0 1103831.7 0 0 0 853642.7 938910.4 909854.8 855960 1269917.9 1164999.3 1249717.7 363766.4 1576972.1 1171485.5 1522491.1 1247798.7 780094.1 1072655.3 1707063.2 1851175.8 419110.3 959688 1105334.5 1477879.3 0 0 1057844.8 1608890.2 1044761.2 1490543.7 530302.7 2395670.1 2392775.6 656279.1 991839.2 1129957.4 892330.3 717104.4 866290.5 623428.5 857956.3 463266.3 798487.8 912663 625262.6 833289.7 761231.9 194382.1 0 0 0 0 0 338016.7 1144533.1 887650 1268750.6 1008309.3 819386 1877997.7 1183483 1169068.1 1057914.2 1552143.4 541328.7 1025383.7 0 0 643634.5 797337 498377.4 881973.7 409400.2 594347.3 313196.7 529453.3 2245985 1186975.1 0 1199724.5 593570.5 1199778 1293535.6 581206.1 658011.2 0 609046 0 741761.9 1456693.7 1033734 662076.5 1147700.6 905146.7 1137290 368032.8 1307972.4 0 0 0 0 0 0 0 555104 0 3164496.1 671710.8 0 938749.7 713199.4 999179.4 0 450255.5 0 823832.7 793033.6 0 0 846609.8 812590 741358.5 947698.8 521440 0 1168738.2 0 1211669.7 1041739.9 1497171.6 0 753811.6 0 1300315.9 1018254.3 830762.4 844315.8 936819.1 1501302 861188.6 787245.4 1225424.8 1097008.5 919163.1 727329.5 676580.5 0 0 0 0 415824.1 480175.5 1421377.3 458586.4 1341892.7 1174743.9 1523579.5 1235833.8 1193101.5 0 1173267.4 1040073.1 871205.7 1876703 1699684.5 1930335.5 1342969.2 1253010.8 526162.7 1060245.4 1307891.7 1292067.2 0 0 962891.9 1034332.8 0 1164136.9 871444.5 595456.2 851407.8 676239.9 335088.9 580277.4 0 756328.6 617084.1 1019589.4 0 623919 752422.6 77408.5 524485.4 0 0 0 0 179.0025_202.5 C00603;C02766;C19268 (-)-Ureidoglycolate;(S)-Ureidoglycolate;Ureidoglycolic acid;Ureidoglycolate;Niridazole M+2Na-H;M+2Na-H;M+H-2H2O Multiple InChIKey=NWZYYCVIOKVTII-SFOWXEAESA-N;NA;NA 179.0025 202.5 4;4;4 179.0047_61.4 228560.2 0 126563.9 106435.2 0 5935743.4 0 0 0 8346213.5 0 0 0 0 1141403.9 0 0 0 0 0 2304165.5 7275952.3 0 1699431 0 224342.9 110154.5 0 8378388.8 0 0 0 0 1559294.5 0 0 7619647.3 0 0 0 0 0 1635178.3 0 7097560.3 5609455.7 0 0 371455.1 351614.7 0 0 476924.5 0 944723.8 1714494.3 0 0 0 0 0 0 1835951.9 660740.7 0 0 3544916.5 0 0 1866986.6 0 0 250880 0 452969.2 0 0 0 0 0 0 0 8099020.6 7909472.5 0 2815003.4 0 6731699.9 0 1147018.7 0 0 0 0 9058123.2 0 0 714997.3 570590.3 0 0 1216503.6 975662.5 92691.9 0 0 0 0 0 0 1162295.8 0 1200028.3 0 1078247.9 0 678686.6 0 0 916538.8 0 0 4486227.2 1179045 1897150.6 0 0 7509882.2 9070407.1 0 0 0 0 0 0 0 0 0 1085164.4 0 0 0 0 0 0 0 986363.4 1290229.7 0 0 2904598 1202526.2 2146106.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7207742.8 0 0 0 590091 0 1428197.5 1749020.8 0 0 0 3888872 1126635.1 0 0 7690904.2 0 637448.4 0 0 717462.7 597615.7 0 0 0 1741609.3 819218.9 0 0 1663616.8 1477502.3 0 0 1362410.2 1448221 1246693.3 0 1529722.6 2224936.3 0 0 0 0 0 0 14104374.3 0 0 1974001.8 0 0 1260686.5 1467424 0 0 1337221.2 1279812.6 0 0 0 0 0 0 0 0 1270413.2 0 0 2088782.5 10155692.5 0 0 0 0 0 0 1342808 1652388.7 0 1362739.6 179.0047_61.4 C19331 Arsenobetaine M+H Unique InChIKey=SPTHHTGLGVZZRH-UHFFFAOYSA-N 179.0047 61.4 3 179.0145_294.2 1250167.3 931613.8 1055775 1044033 934710.4 1042606.4 800439.2 773000.4 1467400.7 1407816.5 1385306.3 824457.7 1236221.4 1165908.3 1199417.2 1000206.6 1008264 1549938.6 1380787.6 2492737 863996.6 995678.8 865423.7 1143301 887124.2 1043316.8 0 1004326.4 1528571.7 818618.8 1020060.1 1083517.7 823285.3 858572.7 1388027.7 831453.4 942729.3 703940 895024.8 1269776.2 867071.1 829285.6 700241.1 794328.3 706221.1 856401.2 752529.8 855282.4 883972.5 1666770.6 0 0 0 0 1195068.5 1624208.2 882323 681301.2 624029.8 1250639 974150.8 900351.1 1761175.1 1346072.1 1045820.6 1393185 824447 2119395.3 1169730.2 971782.4 981523.2 862228.5 1153843.2 1270698 0 0 1248123.7 738268.2 1123238.8 747248.9 1013898.5 761515.1 935044.5 907675.1 834130.2 745771.1 981547.1 821342.1 755920.8 907237.4 1128662.5 915892.2 991118.1 602516.3 566770.1 993671.8 1059339.9 992533.3 0 771765.6 0 1678156.4 1272266 1011030.4 1134787.2 846299.6 748186.5 748118.9 665802.3 764300.3 1338134.6 670899.1 1223596.5 1157815.5 683273.2 808357.2 1078089.9 952034 1275037.3 1033212.2 770473.6 918404.6 1095779.5 0 536386.3 869127.6 1108561.4 863948.4 995459.2 960461.7 883021.2 1121803.5 735669.5 899942.8 1231930.8 687511.2 1183634.2 824889 1208009.1 1111495.1 916098.1 1071213 783735.4 502351.2 1129924.5 1258500.3 2359527.7 0 0 1286959.1 1980337.6 938212.5 1077353.5 1231553.2 1779433.7 614771.5 1143396.9 987165.6 1276223 569394.7 456040.9 672334.4 1244058.1 774830.1 980460.4 1028774.7 1037591.6 735974.1 974473.7 755571.6 458097.8 804741.9 1187936.7 1282442.9 1022347.2 1163631.3 1074251.7 1136855.5 1186562.6 1179638.4 681599 837528.9 1160045 1218011.1 967230.3 1057817.1 1324741.1 506144.6 840760.3 930157 942010.8 796074 654558.4 1367066.5 1187575.8 1293174 1001656.1 1644905.8 0 1064926.9 0 0 0 710412.7 0 0 840102.9 822877.1 1025371.6 0 809302.6 1050141 936118.9 1086129.4 971803 809128.1 1085815.9 771463.4 546153.6 1223966.1 1050612.9 1715042.5 0 1915421.7 1424328.4 0 0 0 0 0 0 1395857.1 914106.9 1204916.7 1325961.2 790748.9 0 1428022.3 0 0 0 1069609.8 1073376.9 467203.3 0 0 0 179.0145_294.2 C11582 2-Chlorophenylhydrazine hydrochloride;o-Chlorophenylhydrazine hydrochloride M+H Unique NA 179.0145 294.2 3 179.054_98.5 5873310 17020117.5 12198909.9 12045900.3 4192584.6 2828330 3646019.3 2824308.9 3621108.4 3235145.4 3122793.4 3255105.4 2679398.7 2422614.7 3738156.5 2725781.9 3522893.5 4205027.6 3540590.3 3543758.9 4133834.2 3179201.7 3062758.9 3696851.9 3186661.4 13667752.4 12969328.4 2455463.4 4216280.6 4831949.8 3565073.3 3039541.1 3864291.3 3709301.9 5051271.3 3370312.2 4444080.7 3858546.9 3867527.6 3323442.8 3721335.5 3133457.4 3776116.2 3760402.9 5196672 5071306.9 5207953.7 4060781.7 8715485.6 8319639.2 18600350.3 18249642.7 17045022.2 15826694.4 3391439.9 3499836.4 4157128.8 4291193.1 3587455.1 3627269.8 4422278.7 3792004 4405684.9 3731580.6 5027967.9 4388870.4 3674182.5 3251491.4 3768368.4 4829313.1 3009918.9 3259202.1 3734490.8 3869135 14554909.3 14109530.2 3711872.8 4843630.8 3824775.7 3909873.6 3717457.5 5117148.7 5037990.3 4314811.8 3423353.3 3546761.8 3561987.7 3572697.4 3396459.3 2946480.2 3798749.5 3080544.8 2677285.6 2977554.8 3901198.6 3854778.2 3458241.1 8690420.1 8654817.9 13938137.2 17053218 11623576.8 10956998.7 4009993.6 3349656.4 3098318.3 3672317.8 3076207.9 3380517.8 3966080.3 4090870.7 4260225.5 3934225.7 3893181.6 4118926 3668402.8 3476532 3031221.9 3603935.4 3584284.9 6673877.8 4256741.7 3603070.5 8733736.7 4161866.4 3198170.9 4366424 3566182 3561246 3932676.9 2461286.6 3378684.2 3588491.1 4234289.5 2234296.4 3224901.7 3576754.2 4797700.2 3206364.2 4264094.9 3855735.1 4126965.6 3874303.4 2904160.8 4023122.9 5135426 14569570.6 13739409.9 21246411.1 11407558.2 13436969 1596192 2359466.5 2117273.6 2983544.4 2417890.1 1863114.3 3448561.5 2359219.4 3064754.6 2918050.9 4570049.3 3267148.3 2957867.8 3363509.7 5679648.2 2902185.7 4574133.1 4662196.7 4149134.7 4286401 4810997.1 3696860.9 19390562 3244353.8 3308756.1 4991923.8 4387476.7 4479764.7 5222463.2 5355945.6 4810987.2 3374437.6 4718989.8 4075527.3 4187826.4 4453294.9 3780667 6438278 3595179.9 4432335.6 4434019.8 4709948.9 5728467.5 4676165.9 4511709.6 12438306.1 6225357.5 17225880 18080874.3 11656072.2 10224715.8 3822440.7 2931144.9 4501806.2 5048732 3658713.8 4099266 4208808.4 3162225.3 4385795.1 4142532.1 1278586.9 3771299.9 4270095.2 4571929.1 4057010.5 4724490.4 2790048.4 4400017 4016653.4 4327932.4 17702181.1 17651358.9 4928385.3 4462849.8 4659118.6 4419482.4 3849015.8 4111567.5 4102650.4 2525155.9 3388221.4 3816915.8 3140547.4 2718787.6 4331574.9 5192010 3951880 2837494.9 2590308.3 2439274.7 3850872.4 7240205.8 6312747.9 8875125.7 3368947.6 179.054_98.5 C00198;C00204;C00273;C00691;C01040;C01115;C01216;C02669;C02692;C02779;C03107;C03269;C03383;C03926;C05394;C05410;C06892;C16737;C17577;C19679;C20251;C20680 D-Glucono-15-lactone;Gluconic lactone;Gluconic acid lactone;15-Gluconolactone;delta-Gluconolactone;D-Gluconolactone;Gluconolactone;2-Dehydro-3-deoxy-D-gluconate;2-Keto-3-deoxy-D-gluconate;5-Dehydro-D-fructose;24635-Pentahydroxycyclohexanone;scyllo-Inosose;2-Inosose;L-Gulono-14-lactone;L-Gulono-gamma-lactone;gamma-Gulonolactone;L-Gulonic acid gamma-lactone;L-Gulonolactone;L-Galactono-14-lactone;2-Dehydro-3-deoxy-D-galactonate;D-Galactono-15-lactone;Hexose-15-lactone;2-Dehydro-D-glucose;D-Glucono-14-lactone;D-galacto-Hexodialdose;D-Galactono-14-lactone;gamma-D-Galactonolactone;3-Dehydro-2-deoxy-D-gluconate;3-Keto-beta-D-galactose;Gulono-14-lactone;Gulonolactone;2-Deoxy-5-keto-D-gluconic acid;DKH;5-Dehydro-2-deoxy-D-gluconate;2-Deoxy-D-threo-hex-5-ulosonic acid;5-Deoxy-D-glucuronate;5-Deoxy-D-glucuronic acid;5-Deoxy-D-xylo-hexuronic acid;myo-Inosose-5;L-Sorbosone;1-Dehydro-L-sorbose;1-Keto-D-chiro-inositol;2D-23546-Pentahydroxycyclohexanone;2-Dehydro-3-deoxy-L-galactonate;2-Keto-3-deoxy-L-galactonate;L-threo-3-Deoxy-hexulosonate M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=PHOQVHQSTUBQQK-SQOUGZDYSA-N;NA;NA;NA;InChIKey=SXZYCXMUPBBULW-SKNVOMKLSA-N;NA;InChIKey=WPAMZTWLKIDIOP-NQXXGFSBSA-N;NA;NA;NA;InChIKey=QFXOXDSHNXAFEY-SREVYHEPNA-N;NA;InChIKey=WTXGYGWMPUGBAL-MGCNEYSASA-N;NA;InChIKey=APIQNBNBIICCON-FKMSRSAHSA-N;NA;NA;NA;NA;NA;NA;NA 179.054 98.5 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 179.0624_84.3 3636262.3 4496790.8 3375335.2 3244778.7 4284932.4 4347118.6 4822996.4 4713700.8 5014534.4 3659714.3 5269711.8 4858987.3 4232438.2 4168122.8 5652038.2 4117001.2 3489879 4867885.8 3798433.5 6711613.8 4380251 4507458.9 4644913.4 4133032.4 4511437.8 3052276.4 3113771.3 4625550.8 4506538.3 6746443 3997423.4 5159406.9 3399070.4 3565747.1 6454389.3 3325270.3 4000223.5 4331738.6 5402693.1 4016058.4 3460585.8 4410262.8 5642055.6 3788840.9 3364429.3 4674456.8 4062340.2 4229721.1 2802097.9 2651164.6 4001348 4289599.9 5102174.5 2983974.8 4437441.5 4189536.1 3327178 3218832.6 4895000.1 5108729 4926618.1 4017267.4 6995718.9 4160977.8 4951001.9 4184840.8 4553348.5 3655182 4846211.5 5345139.8 3599554.2 4577862.5 3735724.2 4093794.4 3090821.7 3611411.8 4610070.3 4409688.4 4439149.4 5174957.8 3948710.5 4351113.8 5413459.1 5214080.5 4388027.8 4356220.7 3647611.1 4285515 5623393.1 3362967.8 5858320.2 3263020.8 6248832.3 3935737.7 5124968.6 4024486.2 4946044.5 2624530.8 2493375.8 4249799.3 4276461 3230520.2 3271117.2 4521475.5 3440935.7 3399360.1 4248799.3 3771526.5 6080910.8 4610628.2 5404853.8 4459284.9 5443766.5 5407553.4 4568604.4 3736920.5 4374930.3 3593630.8 3348472.5 4270152.3 4064637.1 4529122.7 4124888.8 3211790.1 5454937.3 4368993.2 8697016.1 3916544.7 3842507.2 5470300.7 4491664.7 4617957.6 4775590.2 4540969.6 4715750.6 4559775.3 4630499.1 0 4569713.3 4345881.1 4284177.1 4260284.8 3866201.8 3867151.2 4742741.9 6361412.7 4417699.3 4655582.7 5210232.7 4171877.4 3108494.7 999390.5 4505932.9 3499189.2 4283103.7 4115854.4 3912922 3067369.9 2697709.8 5132151.3 4358039.1 4872312.7 3594625.7 3850033.5 4798373.2 6233742.7 3777913.4 5491154.3 4845236.4 4681861.6 4125626 4544689.5 4592625.4 4006006.7 1551020.2 4274312.7 4585826.9 4768697.4 4566403.4 4757913.6 4848909.5 4157709.7 5768700.5 4784857.3 4643087.5 3974601.9 4399867.5 4162412.5 4760312.4 5847964.5 4687424.6 4286347.7 4224816.1 4646369.2 4881668.9 5386580.8 4668084.8 4941919.2 4290017.3 4448383.2 3232209.5 3379982.9 4798637.2 4233537.4 4733778 5015608.9 6004527.6 6253665.2 5018044 4488924 3965938.2 4616668.9 4324299.4 5014172.4 4416895.7 5056676.4 5115586 4723449.9 4002650.9 4733941.9 4344429.8 5899582.7 3266225 3223357.7 5096032.3 4915584.9 4341715.5 4229618 3222120.2 6361449.9 6497608.4 4797577.1 3667759.4 3207315 0 3796574.6 3589287.9 4996051.4 4194614.7 4899188.2 4535508 4833647.7 3378625.6 2623912.3 2464819.3 3593174.5 3619721.2 179.0624_84.3 C07953;C08729;C09782;C16281;C17759 Chlorprothixene;Rosinidin;Gentiopicrin;Gentiopicroside;Thiobenzamide;1-O-Feruloyl-beta-D-glucose;1-Feruloyl-D-glucose M+ACN+2H;M+ACN+2H;M+2H;M+ACN+H;M+2H Multiple InChIKey=WSPOMRSOLSGNFJ-VGOFMYFVSA-N;NA;NA;NA;NA 179.0624 84.3 4;4;4;4;4 179.0638_225.7 1174856.5 0 835227.5 1922136.2 1001503.6 515584.9 955860.7 986529.1 1300519.1 510328.5 1622050.5 682509.2 984499.9 1104850.6 0 362202.8 537036.8 0 876019.8 0 1425336.8 1357412.6 0 691948.7 396487.4 1765103.2 719393.9 484224.7 0 1309824.5 310104.1 379337.4 1596016.8 1083231.4 982857.2 1038308.5 594138.1 886058.6 799153.9 946794.6 678587.2 514535.7 1133790.1 410385.8 1541936.4 1074557.8 861427.1 927198.3 540077.2 1083324.9 913019.1 0 0 1130187.1 0 783822.8 0 1056914.6 0 874639.4 1964767.9 865266.4 810709.8 463577.8 0 0 1082747.2 0 0 499312.9 987111 1188700.6 1242548.2 617653.7 0 0 1468172.1 0 0 859158.9 948339.5 158935.9 685662.2 333613.4 510919.2 927344.5 491477 343321.1 948961.8 716262.9 687526.9 1721773.7 1125455 710157.4 1429119.9 851467.4 0 979588.3 1301299.6 0 0 1195401.4 1912103.3 895931.3 1026765.7 881178.7 0 1103939.7 0 346813.6 446521.8 1348011.4 0 0 437588.7 0 1165911.2 733458.2 611224.4 737720.8 491522.9 645936.2 0 667663.9 0 0 0 0 1175549.5 0 0 0 0 1047315.2 0 360445 1462510.4 741004.7 1245503.6 394115.8 0 0 0 1491886 0 0 0 0 0 0 1258958.4 736170.6 0 758698.1 0 184218.3 0 1569155.9 419380.5 317408.3 0 0 990489.1 1158041.2 613739 220280 0 0 0 818574.6 0 0 743853.5 0 1011581.2 777786 874890 1198105.1 656664 661825 643719.3 676568.6 656663.1 1341603.8 1134382.5 341106.6 1185473.7 1788127.1 1014567.5 871299.4 1019439.2 986011.7 690187.8 1281906.4 535302.9 0 1705159.1 1301031.9 0 0 833357.9 1013330.7 0 1632580.2 0 338366.4 0 948664.2 1174399.1 1017614.7 0 315927 0 0 681002 719690.7 0 1309424.8 825077.5 1522878.6 1150005 984242.2 1416322.9 0 568253.7 0 367243.8 0 730151.6 0 146290.8 730489.4 574211.1 1585903 811746.5 0 0 613860.9 894186.6 581890.8 1406634.1 407679.7 1389352.8 1334158.7 1072718.3 1148324 797393.4 179.0638_225.7 C07953;C08729;C09782;C16281;C17759 Chlorprothixene;Rosinidin;Gentiopicrin;Gentiopicroside;Thiobenzamide;1-O-Feruloyl-beta-D-glucose;1-Feruloyl-D-glucose M+ACN+2H;M+ACN+2H;M+2H;M+ACN+H;M+2H Multiple InChIKey=WSPOMRSOLSGNFJ-VGOFMYFVSA-N;NA;NA;NA;NA 179.0638 225.7 4;4;4;4;4 179.0905_83.5 669998.2 1399352.5 833890.7 857071.9 1978236.9 1857679.5 1693118.7 8269936.8 3868174 8796272.3 1065879.2 4618516.1 642320.3 2308153.1 1091552.6 660720.3 863775.1 10329684.2 5211695.3 2795839.4 2715896.5 2175836.3 640961.8 1003608 7964247.2 1447855.9 1173370 8335019.5 8904044 1265898.4 816382 2610103.7 2562784.9 996805.5 2191838.6 687970.5 654586.9 1164657.2 913050 522541.8 803440.6 1762821.8 3031160.5 1159766.9 3741143.7 1459451.2 3243411 930456.9 854170.6 826924.6 1866285.7 1171203 1382945.9 874325.6 3134127.2 6284035.6 2815517.3 179105.9 1282679.9 6224107.5 1971211.9 7881942.8 2577169.6 234210.1 4394834.3 1528729.3 3745793.9 435204.2 4979612.8 6448955.1 7773210.4 1299331.9 1337052.4 5475532.8 1644695.1 1428007.5 1190258.5 7941204.3 2155077.9 5793287.6 267118.5 6438888.8 801300.5 4626507.4 2115623.4 637547.5 0 280084.7 4829697.2 0 237182.7 188783.3 6783075.7 522026.6 4234643.1 261666.9 9005450.5 385236.4 2349252.6 2462040.8 2968783.4 3294224.1 4429494.5 11725211.2 1409961.6 2937377.6 12276213.8 957366.1 2211681.4 3679291.5 1541150.3 1234018.3 4662324.5 5099007.1 2520284.8 665760.4 4206300.4 1155221.2 596473.8 613109.8 3662797.7 1124355.8 1295654.3 570546.3 1362879.1 6027859 2690675.1 836914.6 786101.5 3254587 738852.1 3705782 666497.6 933299.5 708120.3 510292.4 840934.6 0 987642 773433.3 674301.4 1023809 601764.3 788610 1008074.2 6647670.2 3476841.3 2219429.7 4435708.8 4902504.2 4156355.1 445513.5 452087.2 819242.6 879065.3 1014620.8 1425158.6 13557415.5 8486682.2 4759385.6 1302516.9 1299657.7 4087960.2 997395.7 964625.4 5413543.6 1046460.2 5017369.5 1130049.8 1518560.1 1234313.4 1026830.4 2848529 1113687.3 803757.1 1447740.9 1366655.4 4045280.9 1211022.4 5994974.7 6289211 881616.5 896196.1 914851.2 1804817.7 1052561.4 4598943.1 925338.3 1157064.4 1255107.1 884359.2 1255743.8 876742.5 1419260.9 784752.2 1180141 3111059.6 3655437.9 2836755.3 3778680.5 3664495.3 2508032.9 2731508.5 1296322.3 983844.9 1289312.3 6741914.1 2291112.7 1843227.7 1355609.3 14326292.8 4593707.1 4795452.4 2157964.6 2923582.5 2591430.5 1799742.4 2364837.1 1134683.8 1209936.4 1156866.2 10982378.5 2006991.2 2978218.7 2042083.7 1076633.6 1436938.1 1510856.6 1583003.3 1046950.8 1010530.4 3740184.1 1222888.2 1366404.8 0 1340901.3 1002452.8 1440809.9 1207160.3 1153977.3 888918.2 1167015.2 1215557.3 1090796.5 1000538.3 861632.8 1300290.7 179.0905_83.5 C08235;C16287 Digitalose;beta-D-Digitalopyranose;D-Thevetose M+H;M+H Multiple NA;NA 179.0905 83.5 3;3 179.0924_224.2 0 0 0 0 0 0 0 0 0 0 0 177263.1 357970.5 300980.6 583851.9 575107.2 707836.8 779547.6 546201.2 675155 895195.1 657039.7 578177.2 719551.1 1028278.9 1521543.8 0 1375347 1343730.8 771087.5 1288830.4 979592 797890.2 1140284.5 1051841.7 672644.8 558206.5 1465145.5 628656.7 1610470.9 1131274.7 933497.7 1006694.3 1320786.5 1231370.5 1050727.5 1847931.1 1644264.9 1645766.2 1125467.1 1656082.7 627382 3542117.9 1929047.3 1080352 828028.6 810473.6 1333935.2 982638 1452383.5 780430.5 1054229.7 1135929 608283.8 1282656.6 1309563.6 684794.2 796795.6 1291069 682321.8 751552.8 1295482.9 849694 803461.1 1663368.3 0 961427.7 883947.9 676126.5 869949.7 836068.5 1261896.8 756579.9 661109.7 1170218.9 1502411.5 738639.4 549164.9 1002302.8 792800.6 683451.1 1267807.5 1034372.6 458586.1 735722.3 1046499.8 507113.2 742430.2 920004.4 847005.8 1224964 618651.7 0 557277.7 1084022 538719.6 1064566.8 1549756.2 870669.8 1004816.1 1098576.5 537140.1 906549 699366.7 941244.6 1071493 1141977.6 1092386.1 1186020.9 982590.4 1217832.7 879571.3 1401711.9 949072.5 1010728.3 1009150.3 1122636.8 1018697.5 1082878.8 1080521.6 785921.7 1053057 939352.1 1087680.3 1043407.3 1446443.4 792431.8 1112898.9 1104307.9 682169.9 1095886.8 836808.8 869523.1 1415226.7 730428.4 889853.4 747626.6 0 3996084.5 601450.2 3525974 674469.7 541156.5 1247731 1241431.9 1180264.6 1643269.9 1089021 927115.3 1098618.9 1445059.9 996775.1 1002771 780686.5 1039262.3 842605.7 466067 1335818 1532659.5 687155.2 422702.3 599809.7 1178382.7 1306991.5 1303706.4 1392712 1207527.1 941146 1382574.6 971960.6 1232964 991626.2 984130.1 1053621.5 630367 1184802 1709372 639884.2 1223551 1088229 1166005.7 708003.2 964074.7 1030554.9 744437.6 461800.9 1085905.3 366866.7 829068.9 324349.6 749670.1 275321.4 739028 1437764.8 1204426.3 1431939.5 777600.4 459140.8 1285346.6 962399 1272652.7 1904145.6 761767.3 1162880.8 988783.1 594525.2 576321.2 1521368.9 954301.3 844007.1 1071928.5 1119715 0 2204280.2 706839.6 907773.6 702825.9 1157638.4 953796.3 1378056.7 449523.4 1072431.8 887746.1 1512151.6 1588979.1 565132.5 1828269.3 1122868.8 752237 1155804.1 1465101.8 628833.4 599611.7 901631 284363.4 963568.1 1023581.1 179.0924_224.2 C08235;C16287 Digitalose;beta-D-Digitalopyranose;D-Thevetose M+H;M+H Multiple NA;NA 179.0924 224.2 3;3 179.1067_113.1 662309.5 1630748.1 1400725.3 1674693.5 1380641.5 1505129.2 1103341.3 1690201.5 1353210.1 1273969.1 1311177.6 1819460.4 1181757.4 1261503.4 1190714.8 1625261.5 1197633.6 1586600.2 1278079.6 1304192.2 1696878.1 1012061.1 1565153.3 1083275.4 1199286.9 420627.5 1800252.6 1314904.8 1739503.5 1277910.7 1065552.5 1570101.7 1731775.7 1209207.9 1742009.4 1079637.4 1482900.6 1659483.3 964519.3 659251 1199437.5 1019509.4 970769.9 855458.7 836503.1 822536.3 1107206 1500835.6 990395.4 466874.6 1642524.6 1663492.2 1593757.8 1501944.5 1151104.2 1055975.5 793202.6 869648.5 1285989.9 896523.5 847628.5 1084798.4 1240318.9 1457219.3 1019898.9 1341347.2 1387328.3 1027324.4 1251148.6 1284244.1 1330317.7 1125141.9 1025237.3 1088660 2684615.8 1402550.2 1767298.2 1036017.7 1243500.6 839261.5 1151245 1365309.7 1174726.3 1207871.3 1452329.9 1487001.2 1251932.3 1296681.8 1621719 1702092.8 1301498.3 1522154.3 1721526.8 1556103.7 1089301.6 1858801.9 1209540.7 1084920.5 373541 1152507.1 2282788.9 1376537.1 1154148 1400769.5 945000.3 772582.9 488873.9 776342.6 1430180.1 1318918.4 1313766.6 1317202.2 1225545.9 564738.5 764713.4 1164831.6 1476516.8 1208954.5 1161287.1 1278507.7 1461611 1037999.4 1421791.5 1321842.3 885494.8 1401053.6 827312.8 1568911.1 1583318.1 1134620.5 1491066.5 876017.3 1487522.9 1328256.8 1598020.7 1630361.4 1401193 748951.6 1249334.6 1352836.7 1699195 1111522.4 1337562.5 1304617.2 1109275.8 1239949.6 2255158 1517704.3 1087128.2 471059.7 888572.8 934100.3 743624.6 1153475.5 895966.4 1061117.2 1086456.2 1219721.8 1257408.9 1630027.4 1063721.6 1127323.4 1917391.5 1222065.8 1602195.9 1487780.8 1726122.5 1253197.5 1294212.9 781898.8 1372471.2 818734 1650486.1 834511.9 616436.6 1483945.8 1390482 1693697.3 697755.2 1325813.4 1695061.7 1587192.9 853553.9 1775831.5 1434834.9 1552779.6 1740963.3 1592370.2 1681028.3 836903.6 1194102.9 1303795.4 1674589.6 1497203.7 1403889.2 1193861.2 1380561.3 1315654 1787912.3 985497.8 943292.6 273054 1026350.8 1026419.8 1060837.9 1336839.9 1601440.5 1043752.9 1029033.2 1432177 1251933 1274556.4 1339347.4 1108590.5 1459575.1 1875000.6 2000573 1353161.1 1561255.8 1423430.4 1346977.1 1548021.4 569266.3 1745972.7 1668708.2 851238.5 1335620.8 1766410.7 1554150.9 1168540 1642065.2 1438379.7 1100364.3 1847304.6 711201.6 957665.5 1442465.1 1818218.9 1772522.1 1287237.4 1467007 1294503.2 1358547.2 1476264.4 1421547.9 935969.8 1408670.9 179.1067_113.1 C10454;C10478;C14535;C14709;C17663;C17665;C17666;C17782 Methyleugenol;O-Methyleugenol;Eugenol methyl ether;Methylisoeugenol;trans-Methylisoeugenol;Isomethyleugenol;4-t-Butylbenzoic acid;p-tert-Butylbenzoic acid;11-Dimethylethyl benzoate;tert-Butyl benzoate;3-Phenylpropyl acetate;Hydrocinnamyl acetate;2-Phenylpropyl acetate;1-Phenylpropyl acetate;35-Dimethoxyallylbenzene M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=ZYEMGPIYFIJGTP-UHFFFAOYSA-N;InChIKey=NNWHUJCUHAELCL-PLNGDYQASA-N;NA;NA;InChIKey=JRJGKUTZNBZHNK-UHFFFAOYSA-N;NA;NA;NA 179.1067 113.1 3;3;3;3;3;3;3;3 179.1067_207.5 1710352.1 2328498.7 1757320.8 765738.3 1885528.1 2567029.5 1441980.8 1976672.8 1321297.2 1160434.6 1672688.9 1252276.5 709861.9 1078237.1 1769883.2 1501769 903270.8 2234570 1394406.9 1693052.1 949536.3 1180242.4 1799229.8 1955012.9 1395673.7 2606438.7 1075454.7 1543402.7 1425886.3 1373263.1 2522118.8 968693.4 1166236.4 2254798 1469361.4 2133645.6 2265674.3 1629038.6 1760341 1056791.5 967644.9 2984916.3 2653972.4 401079.1 1529940.9 1525541.9 1075817.7 1414542.5 1855499.7 1809578.7 2271288.9 1858583.6 2184328 1863074.5 1447165 1791555.3 1381462.7 1153828.2 2274283.7 1385670.7 1641836.3 2584140.8 1466578.4 1320225 1880381.3 1117849.2 1996863.7 1209877.8 1435603.1 462949.3 2712725.9 1465324.5 2778273.2 1871279.2 2610253.1 1411203.7 1110914.7 1506772.6 1521518.6 1592643.8 344735.4 1026737.2 1302342 825863.9 1609914.5 1108023.1 972556.2 2189471.5 1218907 1471477.6 1050866.2 990042.9 1791831.1 1717586.3 1373278.1 1935555.9 1727773.1 2238865 2008816.1 2619926.8 1988035.9 2862408.8 2728689.2 1429829.9 2370243.4 1538263.1 908781.4 1247553.5 1098900.8 342327.2 1373730.6 582092 1124954.9 1243645.6 2086353.7 1749568.7 797039.2 2124020.7 1531766.3 1940189.5 1657845.9 1535326.3 1804845.1 2547902.6 1174309.3 1475486 789349.1 1755188.5 2136705.5 739386 1380498.5 1599241.8 1886482.3 1665812.2 1004307.8 1908304.8 948836.2 2068630 2117293.4 1329634.6 1447965.9 1457299.3 1637924.9 1463696.5 2721455.8 1693227.7 2465683.2 1765397.7 1650569.4 2756072.5 1870024.4 1494955.4 2353386.7 1638990.2 572748.1 1635472.1 1316217.5 1001549 1288462.6 2382021.5 836025.1 2134449.6 2984160.8 1760920 1247274.8 1634619.3 1511419.6 1199627.2 1894822.1 1090040.7 917430.3 927930.7 1577458.6 3054573.8 1456926.2 1918539.1 1070815 1212339.9 1851056.7 1692533.8 1539241.2 1857594.1 440754.1 2018572.9 1534159.1 1217852.7 1578986.8 2285107 1913485.6 1840707.1 1871093.8 2137165.1 1427436.5 1441181.7 1364479.2 1254254 2287538.7 1051366.2 2122873.9 2272854.7 2403128.5 1819935.9 1503870.9 1617209.9 1959168.1 1531327.3 1728140.9 835210.5 736210.1 1651870.2 1886963.6 1175616.6 1685736.8 1825454.4 1811449 1024675.1 1607733.8 902467.6 1669792.9 1323670.5 1204901 1237004.4 1929612.3 2608104.9 1238472 1961206.5 2773367.5 1366913.3 1423418.1 740128.7 1024274.9 2168930.5 2570089.2 2996602.4 1714351.8 1502051.9 1799880.7 1222984.1 2528658 1234827 611103.7 1330159.8 746264.3 2055108.4 1194105.7 2106374 1823795.5 179.1067_207.5 C10454;C10478;C14535;C14709;C17663;C17665;C17666;C17782 Methyleugenol;O-Methyleugenol;Eugenol methyl ether;Methylisoeugenol;trans-Methylisoeugenol;Isomethyleugenol;4-t-Butylbenzoic acid;p-tert-Butylbenzoic acid;11-Dimethylethyl benzoate;tert-Butyl benzoate;3-Phenylpropyl acetate;Hydrocinnamyl acetate;2-Phenylpropyl acetate;1-Phenylpropyl acetate;35-Dimethoxyallylbenzene M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=ZYEMGPIYFIJGTP-UHFFFAOYSA-N;InChIKey=NNWHUJCUHAELCL-PLNGDYQASA-N;NA;NA;InChIKey=JRJGKUTZNBZHNK-UHFFFAOYSA-N;NA;NA;NA 179.1067 207.5 3;3;3;3;3;3;3;3 179.127_17.3 352541.4 118634.8 127459.2 0 165369.7 134200 264521.5 450163.8 159496.6 0 0 116198.2 160952.3 133750.9 144382.9 161036.2 0 127707.9 514019 198688.1 0 232072.2 125305.3 135584 131186.9 0 0 4020189.5 493375.9 142259.5 157866 0 0 152529.1 155429.4 0 0 0 130259 182361.8 122477 131068.7 140080 163549.7 112214.7 120513.5 134500.3 142935.4 125175.1 0 0 0 0 73592.3 0 69549.4 21168.4 22876.6 96715.6 0 43784.1 33839.8 0 40392 51303.9 15576.9 0 555.5 27559.1 60670.6 50267.7 2026249.9 43920 34055.3 116368.3 0 0 29568.1 1109577.6 40555.8 24057.4 20954.6 0 7668.3 27790.6 19832.4 22246.6 154695 127826.2 1286190.3 91022.1 404523.3 3105148 6872.2 83693 951484.3 1079374.3 19799.1 0 0 28810.7 0 0 0 85161.2 91097.6 110931.6 1251656.1 0 113022.7 0 44879.4 10973.8 731119.8 0 409702.6 0 572441 87141.2 0 0 0 0 185106.8 0 93056 119739 16124.6 97900.2 889770.8 76142.9 74460.2 71894.5 584652.8 55467.9 1162101.5 78558.9 88587.6 90979.5 143299.9 36842.7 398362.4 1081273.1 171619.7 111635.8 52774.9 31435.5 0 0 0 0 263766.7 0 0 0 126238.1 122971.3 0 1159843.4 146810.8 142899.8 2341 0 140500 0 36663.1 70885.2 176221.8 75391.3 75751.7 97867.4 42400.6 81404.1 418708.2 0 0 0 0 0 0 0 0 0 21186.3 817566.5 235741.9 0 75799.9 846734.2 0 1154587.4 41660.3 164370.9 0 125263.5 0 0 197291.9 0 0 0 0 0 0 0 0 114043.4 0 0 62969.1 16140.3 59020 277327 59479.7 177700.7 80332 108627.3 0 101945.6 0 85200.5 112351.1 0 471892.8 0 0 1899087.2 63438.6 0 39660.2 339360.2 3081761.2 0 54916.8 77287.4 45412.1 0 0 76965.3 563006.2 62243.5 108976.3 65931.8 108294.6 0 108948.9 0 179.127_17.3 - - - - - 179.127 17.3 4 179.1431_224 1499162.1 1766772.9 1483907.2 434840.5 706025.9 369386.7 939804.3 901262.8 891913.4 996111.4 1300472.3 572627.5 795245.7 557262.6 1090673 922328.7 1686356.3 733497.1 1453248.5 798000.8 898332.3 502322.3 806823.5 1154461.3 1764106.8 1031758.8 1341997.7 761763.7 934465.6 1639263.3 978745.8 1260055.8 1136763.9 984843.4 1285132.5 713492.2 1035717.6 1456834.2 1279785.7 875939.4 1145517.2 1401481.9 1450565.1 915035.6 1552436.2 875441.1 1102537.8 1287350.7 1250829.1 822126.6 1048137.2 1390882.5 1107729.2 1579249.4 1014103.2 825320.8 939539.7 1449460 1370595 1336237.5 757244.7 1706152.4 1277243.3 845398.6 731755.4 896047.9 1162522.6 1243932.9 677890.2 973075.6 849689 868082.6 903982.7 989917.9 925154.5 1106349.2 1079905.1 1636043.1 1264120.4 1298114.8 890920.9 1313296.9 892454.8 367699.4 1062095.2 888829.3 1808691.9 1211234.3 356212.8 1236363.3 965136.9 240637.1 1066980.6 607601.8 685386.6 1249923.7 760309.8 1260256.9 1306965.3 1009355.9 1084201.5 940275.9 1184489.6 1310611.6 1024984.8 1356728.5 780271.2 926624.3 693643.7 1496427.3 1078645.8 738708.8 1388364.2 796326.8 1079167.1 837139.6 695268.1 1947737.7 660178.4 696628.5 559894.5 650893.4 867560.5 1114941.8 984630.6 890239.5 383068 966727 1185740.1 1093057.6 532527.2 805501.3 738060.7 1194764.7 1080123.7 835680.5 1395186.7 1753209.5 979061.8 1080645.1 1144133.4 1573201.7 1253049.9 992332.9 825004.5 767962.2 1815238.4 1712512.3 1033469.6 1150779.9 1455160.8 1602212.4 997758.8 1237681.3 1114978.1 1008931.9 691791.9 939338.5 725627 427606.4 880823.8 1025349.2 751045 1029149.1 1187447.9 1408271.2 552945.1 1552072.6 1958667.9 717878.3 1462915.8 857610.4 1150983.3 1299080.6 773328.9 1714395.6 1156841.6 993255.5 693418.4 853017.8 1998697.9 1064209.1 886445.6 944978.2 959174.3 931251.3 833719.9 767164.3 1048829.4 938498.6 714312.9 647538.4 1121916.1 952776.4 878858.1 775114.6 918770.2 1086879.4 1682692.6 1282085.2 2127551.8 983196.4 1197595.2 1209243.7 1076340.7 1608770.7 703531 515315.3 1203082.2 1005271.6 1692456.6 1402061.8 983846 728303.2 766986 696166.9 1297986.7 945122 401807.3 1136811.9 1299826.7 854466.4 788455.3 1423702.7 1375672.7 996882.3 1321301.3 1067646.9 1210082.5 683075.1 947163.8 1289844.9 1251624.3 1270849.4 688724.7 1137350.1 1100303.9 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3989593.7 1241767 1395620.9 0 3280894.3 0 713981.1 4757087.5 0 3076405.5 2034549.8 0 3207117.9 683603.9 0 0 929758 2337601.5 1125326.1 2951496.5 809299.1 0 6262675.8 0 447929.8 3364901.1 0 0 587325.1 0 6842986.3 0 750259 15669348.3 745763.1 0 989487.9 0 1143205.8 939376 861573.2 2501043.6 0 1762275.2 528232.5 850192.1 3505674.9 0 5638342.9 0 3128882.6 1885529.5 18863868.5 2626845.5 1375268.8 2250262.6 1246507.3 2053221.7 0 1360550.6 3033451 3878891.1 1093134.1 5721526.8 919797.6 0 0 1066205 2438753.7 0 1131555.8 1227053.7 0 2878587.4 6356241.7 0 0 0 949817.8 0 1475106.9 0 1954258 2264565 1280179 0 2302413.9 2205750.1 0 1658006.7 1977786.8 1067469.8 771180.1 3513174.2 1394569.4 4286157.2 0 1179571 4902685.3 2846569.9 2832483.2 6731607 3267682.8 1080553.1 7015097.7 1091010.5 6310110.5 0 446924.3 1525430.9 1502224.8 2589707.7 9310692.9 5754365 621829.1 3683800.1 2737728 0 2084232.2 40713.1 118420.3 768882.9 0 1471695.4 2383411.1 0 0 0 727655.9 0 459731.9 3872.4 9083981.7 2025024.4 0 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2113422.1 0 0 0 0 0 0 1167399.5 2156329.3 2687943.2 1401287.6 1306513 2841807.7 2529901.8 3708447.4 2044521.7 1893869.5 2167400 4754785.6 3490902.1 2102658.8 2110528.6 3507862.5 2810544 3584944.9 4917997.8 2041951.1 0 0 1741974.9 1447675.8 3011818.5 3819849.5 0 2056486.2 2044342.1 1842568.3 3388552.7 525299 1357278.3 1682215.1 3763597 1734300.9 4475632.4 1016729.2 2555357.4 3626919.4 2223559.4 3477072.2 3934707.2 0 0 0 0 0 0 3093789 3800586.6 3190475.2 2858407.4 1747714.4 3351934.3 3032893.4 1436173.2 6283313.5 4445793.5 1696761.8 2467431 3065862.2 2573553 2592714.5 3809348.3 2945511.1 542146 0 2219134.4 0 3019149.8 4330286.4 801462.8 2341489.3 2180212.6 3988856.6 912155.2 3708980.9 2075744.1 1928816.9 1211901.8 1646050.1 4009614.3 0 2971281.9 4304268.5 1584895.6 2506216.7 912918.8 1666024.6 2366287.6 3393473.2 0 0 0 0 0 0 1288335.9 2113039 4617421.3 1475487.2 2538825.6 3071426.7 1309516.6 2926163.8 2109446.2 2047945.2 1918631.3 3353666.9 1995243.8 3127065.7 2134674.9 2483845.2 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27299760.4 27165560.3 27685593.5 27536814.6 25570467 18976069 19449034.5 17631822.9 16841679 179.9327_55.9 - - - - - 179.9327 55.9 4 179.959_69 792036.6 589636.1 648425 664052.9 654394.8 625249.3 0 642830.3 1056453.5 922632.1 602975.4 0 788682.8 8061128.3 0 0 888411.3 826168.7 890900.7 641418.4 1077541.8 866554.2 0 695207.1 936278.3 648708.3 628551.4 682800.9 1066368.9 0 755851.1 591141.9 1339762.8 928986.3 833675.5 0 0 975010.2 0 630537.9 1059965.2 896122.8 566538.8 753343.2 609868.1 0 834052 1061220.2 731599.2 722135.5 631604.3 0 0 1847298.4 0 1415871.9 420313.6 0 0 382605 747312.1 0 240352.3 544951.9 527778.5 1274719.6 1023206.6 735895.6 738020.3 0 0 1403252.4 1768414 1491185.8 0 0 1164919.3 933319.9 0 937591.9 2849740 1149379.7 2261169 342757.2 0 904411.8 939066.4 551142.1 0 361316.9 447435.7 1635615.4 868568 0 612253.4 0 517766.4 0 0 211502.1 1577825.8 0 0 1959777.7 1283965.9 0 0 757187.4 1269331.6 921746 0 612389.1 656407.1 0 0 0 965654.3 0 888385.3 248942.6 1593229.2 1255828.2 988165.6 0 727837 1549553.7 0 0 1666456.5 441350.7 1658168.5 0 70622.6 706098.3 364746.3 0 458008.1 0 0 0 0 1303838.1 0 0 1425071.5 1414081.3 0 0 0 0 1834246.2 257297.3 0 0 0 0 572829.6 640069.7 901632.8 0 0 0 0 0 957300.7 0 0 0 0 0 0 894526.9 1009626.3 237880.8 0 683521.6 0 0 559695.7 2064521.2 3865282.5 939848.3 662233.2 1321303.3 518313.3 0 823236.9 1168419.8 835840.6 3105857.9 1278847.5 159611.1 0 691704.1 0 462120.7 499182.3 139405.1 0 0 31784.3 1926145.3 0 0 1040202.5 1673632.6 0 0 1187964.6 852635.1 1792701.3 1779350.3 155964.9 238947.4 129175.2 523488.3 965647.5 0 1219352.4 1263044.7 828043.4 1381992.2 130380.7 0 0 460392.7 0 0 0 0 0 2231299.2 1252230.6 0 0 1721966.5 1040516.5 581113.8 0 359912.3 1149975.2 977930.1 0 106459.8 561352.3 603730 408260.4 179.959_69 - - - - - 179.959 69 4 179.9854_91.9 4375529.1 1675434 588938.1 1308728.6 927857.6 1993851.8 1443034.1 3280022 2232625.6 1717352.1 2109066.9 1952276.6 1339077.2 1547611.9 2686637.2 1399544.6 740713.7 488667.6 1891133.4 1236979.5 661179.3 344174.3 9817.9 3436167.4 326062 2026660.4 568491.6 881604.2 1080287.5 300777.8 416681.4 0 195961.5 0 580323.4 0 18976575.9 631063.3 82825.9 531271.9 2256918.7 1841060.3 1604696.8 1061002.3 11337117 12903624.1 1159490.5 0 450169 9996950.3 0 1674888.1 1756895.6 1147754.2 961091.7 1434077 579330.4 1196194.1 838316.4 1197194.2 14154580.6 14794825.3 884624.3 1236202.5 1529180.6 1260516.8 3297280.4 1101373.8 1798996.7 1377003.6 2225157.1 1916682 70296 1269606.5 1357713.2 598977.5 1759021.4 224007.8 391811.4 429646.5 567631.6 901298.4 1428259.9 0 651750.2 755268.5 942044.3 740937.6 327141.3 746881.1 1534667.3 1710221 1544415.5 17312044.2 382096 2288774.2 278470.2 15047.3 1481115.5 767975.6 163523.2 6483656.7 0 333478.9 457957.4 93006.8 1034842 9806568.8 525173.6 175560 8446875.9 687925.9 616037.4 0 9001706.5 82833.6 1254436.9 7827426.2 0 947542.4 1022329.7 844000.8 383279.4 164180.4 8069537.7 10545786.8 1071056.9 1253729.9 1357793.3 0 283775.8 321444.6 866996.6 511763.2 73349 13136901.8 0 1294399.2 0 307014.6 0 0 862228.8 346338.3 22484.2 1110858.2 1440479.1 0 11399840.2 203306.6 173560.9 249849.6 1119837.4 0 992019 312783.3 706971.1 1515042.7 394651.4 0 0 1210040.4 1008549 488199.9 1091883.4 957717.7 508792.9 1215236.3 0 718766.6 0 785574.6 421992.2 695734.4 1259665.7 674379.3 17936557.6 8733310.4 917344.9 530657.9 326296.9 355844.4 1280172.7 645420.8 1285705.6 1028380.7 11627919.7 1298120.1 890876.6 2491236.1 0 0 574563.1 0 8707716.7 651443.9 1467833.7 542736.7 10065279.7 946019 0 2822922.1 8798053.4 1185367.5 388508.2 1417572.5 18167568.6 1493421.1 0 548863.5 446916.1 0 1641873.8 1311675.9 1304370 374142.8 1081068.5 13091865.6 349602.4 1272861.3 352307.2 632148.2 1192250.1 0 0 1365895.6 0 0 0 440346.4 351157.7 827863.5 0 1057467.6 2255859.3 400789.6 0 1085429 0 1309031.2 1456221.3 965377.7 0 791939.4 389002.7 0 0 179.9854_91.9 - - - - - 179.9854 91.9 4 179.9855_30.6 3589358.3 1145850.4 688540.3 588085 559771.2 497989.9 573916 1568754 513246.5 505052.9 624995.7 614653.5 662380.8 441966.9 503869.6 444130.8 1631760.7 404006.2 453922.4 458188.4 353990.5 524988 598197.9 939329.3 372174.7 637634.7 555848.5 551040.1 755403.9 423437.2 368109.5 310236 924932.4 460205.9 555898.9 320122.3 17958437.2 279900.3 561111 482426.8 512642.4 348575.5 998579.3 823600.3 11449866.3 517461.9 446446.4 357804.6 777818.7 9407468 606036 426017.4 722025.2 692019.9 557279 481774.3 863852.4 420270.1 441414.5 653385.6 14494920 13624730 892618.4 1286569.9 483045.9 563279.4 1272489.5 431925.5 493344.8 431858.2 974117.3 323622.6 294104.6 332321.8 418794.5 474323.2 433343.6 656069.8 417822.2 475286.1 247110 365630.9 781822.1 395761.6 816273.9 370508.1 413792.8 416389.4 425092.7 885893.9 606858.6 398137.7 464140 11542621 412700.3 361371.2 455566.8 434728.3 260680.1 271451.5 221890.9 6116795.5 1286332.6 170900.2 0 339387.4 30747 679712.9 0 104374.4 7845643.7 168693 205126.4 138408 8284534 31050.6 26436 163178.4 83183.8 128055.5 17948.5 196830.4 110828.9 284334.7 8174651.2 6767876.5 225443.1 0 611667.3 18321.8 30087.9 76738.4 2746.7 39935 104648.5 8496701.1 47743.2 616041.4 100457.9 97631.9 284431.7 30385.1 178013.2 365040.1 55061 151754.7 222455.9 11277606.6 11275072.8 233211.7 328641.7 192650.8 351564.1 0 597687.7 201401.1 188767.1 456864.1 327019.5 233085.3 254210.7 208923 259541.4 647406.4 399638.9 341224.8 236364.8 336412.2 0 163626.2 376345.1 155371.7 447671.8 369404.5 1633918.6 353798.4 15308207.1 10072799.1 852230.5 589431.4 356382.6 354413.4 1452760.5 645547 366638.5 721210.8 363442.2 563631.6 1526693.8 230819.3 118338.7 752935.2 453025.8 165617 10933046.6 388920.3 776303.1 571930 7715813.8 427762.2 328214.9 1960208 8198745.1 308524.4 346469.8 1264688.5 17154127 282174.5 199845.8 376912.5 419219.6 224709.8 268904.9 383180.5 680014.9 362805.8 371779.1 7417369.8 311177.3 343873.1 297439.2 988343.6 341791.8 439913 274638.2 223147.3 280597 275744.2 431233.1 246198 257100.1 663776.8 378446.7 259167.1 762898 259383 356160.7 887052.5 247463.9 253680.5 772929.6 519065.7 10129523.4 221906.8 304106.4 577979.1 7790197.9 179.9855_30.6 - - - - - 179.9855 30.6 4 179.9909_279 2354692.6 1677120.5 1033355.3 1436314.8 1940214.9 1839865.3 1517697.2 1594351.8 1263325.2 2379103.9 1755619.8 1667097.8 973337.3 1331493.5 1644954.9 1505206.5 1774368.7 1163496.1 1389404.6 1239939.5 1330288.5 1323274 1215961.2 1153660.7 1633183.5 1398362.6 1589520.2 796187.9 1493292.7 1224861.1 1141230.3 536378.9 915988.6 483318 638625.3 991320.7 1079315.4 1043589.9 941113.1 1394024.2 1048043.4 637796.8 808723.5 1535170.8 1285210.1 1166280.6 720939.7 834823.8 795682.9 1376175.8 1780794.5 0 1318261.5 1104194.9 0 1250382.5 1060016.9 1679007.9 0 1204859.2 1146594.6 1695901 1331878.7 710072 1978484.3 1663540.1 917846.1 2554332.3 1314595.8 582206.1 1207031.3 1882234.5 1001481.3 1277479.3 1413652.9 1053596 900603.5 1273197.2 1368614.7 1017127.4 1193815.6 1122965.1 700350.8 1950004.9 1289201.5 1663493.4 1667992 839201.2 1066256.6 1430598.7 999068.5 880923.8 1453796.5 1318734 1910873 1473513.6 1915929.3 1096484 1366971 355841.4 0 0 0 1711176.1 640848 0 1956215.9 1333205 1531324.3 1275542.3 1973968.1 1500429.6 1214220.6 920154.4 764854 1308617.9 646708.8 1561386.6 1340707.1 1033741.7 928452.3 668994.2 891016.3 1252613.2 1360158.2 1531274.3 1580012.1 1503345.5 1005920.7 1621662.3 1357467 1574982.8 1300910.9 1070462.3 1715422.8 2095562.3 1404473.2 1270087.9 931945.1 670011.3 450797.3 712110.1 1750574.9 1823044.4 1097642.3 1140027.6 1416638.2 891357.8 1221834.1 1472756.7 1106023.7 847251.7 2110996 0 991480 1327410.7 1014320.1 690792.6 1922709.2 970124.5 1878986.7 1421054.4 1151192.5 1671854.2 1234127.1 1767984.3 1965835.7 1213023.2 0 1116174.4 1285953.4 768316.4 1823827.3 1012086.9 1475575 1033544.4 1044117.3 0 1017181.6 878307.2 1607848.7 1541975.2 0 1279263.8 1743196.1 1471934.1 1031259.8 1636042.8 1969299.5 487974.7 1744970.3 0 1452505.6 896481.1 762257.9 0 0 797623.4 0 829106 0 0 1768267.5 0 774140.7 1419279 997915.9 1076956.8 1193898.1 1583954.9 1191969.3 0 1570733.5 1082144.8 1481812.2 1619448.6 1447340.8 1969606.5 1093708.4 906588.3 701618.3 432964 0 0 1181348.5 1153063.9 0 0 0 1520498 1496735.2 884939.5 0 2189841.5 1278176.3 1304008.5 0 0 578013.4 1431505.3 0 1183612.7 0 1636869.8 0 0 1685989 179.9909_279 C03444;C18654 p-Chloromercuribenzoate;p-Chloromercuribenzoic acid;PCMB;Chlorfenvinphos M+2H;M+2H Multiple NA;NA 179.9909 279 4;4 180.0049_77.3 4191269.8 11612862.9 8289512.9 7434702.5 3148207.7 3589602.6 3263640.6 3128633.7 4099260.9 3514737.3 3831772 2625555.2 2732728.7 3301964.5 3257586.3 2908934.3 3317074 3165738.5 3595119.3 3759636.8 4118657.3 2616417.6 3177060.1 2285137.1 3448508.1 7561177.6 6315334.6 4795027.1 3208864.9 3054761.9 3228316.7 3008114.3 1684595.7 1989114.5 3449175.5 2920293.3 2700128.2 2150936.2 3466964.8 2611666.9 2415561.4 2509610.1 3086060 3089005 3419856.6 3820202.2 3268774.6 3537282.1 5633664.3 6738934.1 9335898.9 12217036.5 6681961.6 6564733.4 1192264.4 2562516.2 2829035.6 3816693 2821995.9 4619932.8 4029355.4 3392802.2 4164096.3 2551668.8 2833942.5 2956550.6 3076155.2 3263106.3 3899815.4 3192965.4 3401230 3260448.3 4049688.2 3215917.4 5939453.9 6111097.3 1530044.2 3525270.2 2935272.2 3681111.9 2681761.8 3791541.6 3271280.6 3261764.3 2252273.1 3192973.6 2954185.6 2121976.7 3319128.7 2605536.5 2999868 2654596.8 5721655.1 3015315.6 3038476.7 2684441.1 3496258.9 5706075.7 5339666.2 9692527.2 9267660.5 5531657.1 5174847.8 2166103.2 3037021.8 3221506.5 2810094.4 3223556 2603953.3 3421670.5 2751705.8 2773753.6 3322607.9 3405544.8 3398766.6 2569026.9 2088714.1 2584456.1 3171724.7 3644076.3 2576576.4 3466869.3 2318611.9 5893476.5 2842337.1 3128312.3 3776579.2 3779312.5 2156029.9 3696085.6 3247749.4 2294575.4 3907675.9 3469829.9 3083542.8 3390544.9 3400461.1 1764801 3756269.5 3876980.6 2240663.9 2638789 3029574.7 3297531.5 3295757.1 3383348.2 7541500.6 7328512.4 12801602.9 8799758.8 9696833.9 4203953.8 3414504.8 2593134.8 3237908 2650118.8 3549876.5 2750812.5 3120683.9 2727529.7 3385209.3 3202539 2279471.7 3015235.9 3081078.1 2701481.4 2904420.7 3256744.9 3489714.9 3090644.3 3423332.6 2523632.2 3098142.8 8352737.1 5213390.7 3278573.1 2346395.8 2872083.6 2530231.1 3499450.7 3715863.1 2028040.2 3142771.9 9830090.2 3787129.4 2925257 3047763.8 3441967.8 3104745.6 3236057.2 2440796.6 3131468.5 2535886.9 3279513.2 2938793.3 2614085 6327034.6 4679941.6 8995635 10638060.7 5983267.6 5573054.7 2237635.2 2970441 2897240.1 2759367.7 2646907.1 4045872.4 3469107 2654591.7 3236801 3513829 4871529.6 3882674.8 2469720.9 3257904.4 3205849 2982040.4 3716962.1 3408004.7 2830665.2 3317665.8 5971240.2 5623922.5 2472048.2 3337629.2 2326355.6 1420240.2 3214516.2 2982034.4 3219537 4574295.6 2845046.4 3407348.9 4101464.1 2801795 2939095.6 2224144.8 2526975.9 3326276.4 2284741.5 2854185.1 2382066.4 7456959.9 7090142.3 10125732.9 1343259.8 180.0049_77.3 C10977;C10978 Thiadiazolidinethione;5-(4-Bromophenylimino)-34-tetramethylene-134-thiadiazolidine-2-thione;Triazolidinedithione;4-Bromophenyl-12-tetramethylene-124-triazolidine-35-dithione M+H+NH4;M+H+NH4 Multiple NA;NA 180.0049 77.3 4;4 180.0059_201.7 1910709.9 1407383.9 1046507.2 910697.4 2677111.8 1474240.2 870388.8 1988390.1 1550846.3 1359858.9 1395045.7 1207710.5 1662025.9 849566 1382080.1 715964.6 939254 1536507.1 1556850.8 796452.8 1355162.8 1430336.6 1397680.9 1313129.2 1339633.4 880734 647742.4 1514909.5 1368190 1344584.8 864575.2 768268 1241923.4 643928.4 1385856.5 933667.9 785599.7 1267384.6 1022762.2 1341052.4 1984814.7 877440.2 1391408.8 2812112.8 2974462.4 2457888.5 2858300.1 1394111.2 974022.7 462660.9 4407341.5 0 0 0 865886.4 876738.8 958736.3 1256806.7 1419815.5 2619066.7 1423230.6 2206455.9 2554975.8 936537.9 1717340.1 2083003.7 1949395.7 2743741 3462033.4 2665628.6 1400557.5 1259989.1 1313456.4 1977997.7 944381.7 740514.8 1312734.4 2269590.1 1497077.7 1669004.5 2740814.3 2868250.2 2800350.7 1483626.6 1304871.2 1355918.2 820158.4 1187535.7 1448107.2 797670.2 1254056 2101744.9 448320.9 983160.5 1350779.5 1470002.4 1372768.8 913582.4 568529.4 569913.5 501348.5 1383896.9 0 597414.9 1058426.6 1210487.7 1527416.7 1091539.2 1119060.5 1301715.5 1921578.8 1337504.9 1141838.1 836312.8 3056619.2 1280593.1 1419321.6 1207289.3 701609.8 1408599.9 951777.7 1353365.3 1398481.1 1110174.3 1330438.1 968020 1572034.8 676141.6 1240694.9 851646.9 1079749.8 1853247.6 1146163.4 1552584.1 769406.1 1300212.6 1349314.7 4194240.6 1077018.8 3627076.1 1107391.4 1161570.3 1623832.9 1161555.4 1014396.8 1309004.6 474461.9 0 1711690.6 0 1702515.4 438078.3 1249538.2 989747.3 1438017.1 435540.3 1476124.3 1221938.9 1571659 1476456.8 1080426.4 795828.1 1640055.7 889299.9 844431 1465186.4 2034072.6 1343576.6 1035182.2 1308347.2 874614.1 1722550.5 1909421 745415.4 771181.2 1884827.1 2963375.7 881777 1534007.6 2424717.3 2794087.4 1897026.1 1323779.1 1683955.9 1066728.5 1747298.7 922221.1 986259.1 3815444.3 2173556.8 1348306.8 2477105.1 1443609.2 1609785.9 757237.6 1502164.1 594188.2 935461.7 170770.4 1292448.9 653937.3 471119.8 1864523.5 436603.3 1501702 1783848.7 1796021.3 1506278 1743299.8 4180893.9 1990918.5 1552182.6 2004772.7 1764632.1 1784307.4 2320309.7 1379936 1034363.6 1516069.7 910851 2067319.5 994905.8 663413.8 0 2020821.9 777965.4 2202059.9 826116.6 503495.1 1000479.5 1502175.1 790608.2 1064647.2 1324965.9 2202320.3 1247955.7 963079.6 771825.7 1089376.4 1181320.9 1314052.4 995728.7 1105237.5 957785 832671.7 1156624.9 2025528.4 180.0059_201.7 C06055 O-Phospho-4-hydroxy-L-threonine;4-(Phosphonooxy)-threonine;4-(Phosphonooxy)-L-threonine M+H-2H2O Unique InChIKey=FKHAKIJOKDGEII-GBXIJSLDSA-N 180.0059 201.7 4 180.0069_283.7 0 147166.3 0 0 308902.9 5291229.1 2156149.1 2650432.1 2624735.1 2396535.4 2618626.9 1826620.1 3285092.5 2227769.6 2704290.8 2255395.1 1696038 3224904.3 3534122.4 3606722.6 1800935.9 2269134.1 1860945.7 908922.5 3284887.4 238817.7 1917586.7 1546618.3 1983054 2111566.5 950705.8 879130.2 2423283.7 415794.5 3249889.7 1755795.6 1437609 282513.6 2121360.9 1772023 1450804.2 1357750.9 3194359.9 864604.8 0 1009211.2 404113.3 1449263.5 2403489.9 960708.5 2502578.7 6610004.3 9028164.4 8769543.5 1474487.9 1061277.2 1316272.1 961871.2 835477.1 955454.4 1138843.7 1260592.1 1361003.2 1188658.7 1410465.1 1302484.7 1025554.6 1537728.4 1266061.5 794624.6 1275874.1 1029789.1 1110153.6 1080554.4 2914443.3 6798414.1 1101962.9 1083277.8 1272124.6 846057.3 1055986.8 1275012.9 1444407.5 769500.8 853675.8 1596909.5 982882.5 968589.3 1218765.8 897105.6 1011128.2 1173905.8 881325.1 1207484.3 1212879.4 1173133.3 1353469.6 1097209.3 1533509.1 4269483 5042287.6 3264269.9 2243707.9 1505533.4 1161791.4 1281393.4 930045.3 1298682.4 1344666.7 1098834.1 1513710.2 1477562.1 904920.4 1276292 914309.9 1128997.8 1410591.8 788869.1 1364158.7 1475426.2 1395366.2 1405967.3 1675786.1 1098639.6 1378278.7 1542017.6 1341625.2 1285807.6 1331064.3 1093820.3 1252801.6 1208634.1 1211495.1 1517453.7 1185751.4 1330005.6 1500978.2 1036985.5 1349512.9 763134.7 1666750.7 1154680.8 1342809.1 1503074.8 1434458 1254384.8 4414162.8 9218173 11482661 7017685.8 12405966.3 1162723.9 1096912.1 1158213.6 1177016.6 1590579.6 1965122.8 1083640.7 2127978.1 1169909.4 1205030.7 1585213.1 944514.2 1371969.5 1313247.4 1408954.1 1278217.8 1250162.5 841147.7 1178476.3 1224581.6 1419198.9 1453666.5 4132188.6 805843.4 856647.1 958142.4 1560981.6 1596697.5 1231439.7 952452.2 1227389.1 1553396.2 1334225.6 735852.4 1399381.3 988791.4 2151521.1 1038223.6 723249.5 1015740.3 1452923.4 1293139.7 1532938.2 1287624.6 1622711.2 1374784.9 2037000.3 2705533.2 6605980.6 4384334.3 4361714.8 705491.4 2155336.8 1690307.7 1222713.1 2383226.1 1786472.5 1113536.4 372829.6 921713.7 1741029.4 2945031.6 1373485.4 774101.2 718861 1167430.2 1820068.3 1946617 1722261.8 572742.6 1555988.8 1906619 6017437.4 1340848 2576611 153462.8 2518105.3 1585851.5 1635062.4 1670916.1 2083203.9 1957895.2 1787402 2758572.9 1407809.5 0 888870.7 138347.2 1435386.9 1897263.5 1558323.4 1468600.5 375114.2 184924.6 491040.5 823188.3 180.0069_283.7 C06055 O-Phospho-4-hydroxy-L-threonine;4-(Phosphonooxy)-threonine;4-(Phosphonooxy)-L-threonine M+H-2H2O Unique InChIKey=FKHAKIJOKDGEII-GBXIJSLDSA-N 180.0069 283.7 4 180.0422_46.2 10698134.5 0 0 0 3050222.6 7434663.4 19431769.3 0 0 18789886.5 0 0 2883020.8 0 15192827.3 0 2763148.7 0 0 4404624.4 3041510.1 0 5330530.5 0 0 0 0 0 0 0 4113267.9 8379201.9 0 0 0 0 0 0 0 4985481.3 0 0 5484294.7 0 12477725.1 0 0 0 0 0 0 0 0 0 12442626.5 5578971.6 9895615.9 9364196.2 26456146.9 0 0 0 4938852.5 0 0 0 0 4752821.9 15607398.6 0 0 6277489.3 5017904.8 0 0 0 6184295.9 0 4208865 0 0 3257781.5 0 4538513 0 0 0 0 0 0 4843103.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7415541.8 0 0 0 0 0 2629595.2 0 0 0 0 3065400.1 0 11218106.2 0 0 0 0 0 12534184.6 0 0 0 8978452.1 0 0 0 6917572.8 0 0 0 0 0 0 0 8116228.8 3132048.6 0 0 0 0 0 0 0 0 0 0 26097574 0 0 0 0 0 0 0 0 0 0 8459922.9 9143714.2 0 0 0 0 0 0 0 0 0 0 0 5509161 9047156.6 0 3739287.6 0 0 0 0 11780697.9 0 0 0 0 0 0 0 7018216.5 6112438.2 4843111.8 4843184.9 0 0 0 0 5330817.6 3202494.5 0 5446607.1 0 4443323.5 0 0 0 3271204.5 18557954.3 0 0 0 0 0 0 0 0 0 0 0 0 6460239.8 0 4701045 8605388.1 0 0 0 0 5691938.6 0 0 16143892.5 9392171.3 0 0 13575290.7 0 0 0 0 0 2083689.3 180.0422_46.2 C06454;C07643;C07645;C10969;C14788;C16553;C16556;C20507 Fosfomycin;Phosphonomycin;(1R2S)-Epoxypropylphosphonate;4-Hydroxycyclophosphamide;Aldophosphamide;SC-1271;1-(4-Chlorophenyl)-14-dihydro-4-oxo-5-propoxycinnoline-3-carboxylic acid;1-Nitrosonaphthalene;4-Hydroxyifosfamide;Aldoifosfamide;Versiconal M+ACN+H;M+2ACN+2H;M+2ACN+2H;M+2H;M+Na;M+2ACN+2H;M+2ACN+2H;M+2H Multiple InChIKey=YMDXZJFXQJVXBF-STHAYSLISA-N;InChIKey=RANONBLIHMVXAJ-UHFFFAOYSA-N;InChIKey=QMGUSPDJTPDFSF-UHFFFAOYNA-N;NA;NA;InChIKey=JHUJMHKRHQPBRG-UHFFFAOYSA-N;InChIKey=IPTJZZUYNOWWHM-UHFFFAOYSA-N;NA 180.0422 46.2 4;4;4;4;4;4;4;4 180.0445_295.2 73094447 89632942.2 72296822.5 72033579 50525947.1 47003921.7 51455560.4 55513162.7 53950042.4 51874883.4 53693193.5 57732924.7 51505304 50785480 56678523.8 58991055.2 57093299.2 55721324.5 57458598.2 51236930.3 58282965.9 47211332.8 56810653.9 34972948.4 56368841.7 81394460.1 78184546.6 45499849.4 55707678.1 52951016.1 58462311.9 61445961.4 49101944.6 61016714.5 59526488.3 52492628.6 54037135.3 54707195.5 60599609.1 52840954.9 54414335.7 53266538 55245216.6 51986487.2 58097682.4 60994327 62011111.8 54308288.3 61053015.2 72997301.7 64669782.3 72099566.3 72406263.2 68363379.3 60164496.7 60579559.8 68136819.2 63232009.2 56481633.6 43878530.7 58952669.3 39017462.1 56325193.2 66180496.1 59662938.3 60707358.7 54605593.7 60083722.1 59444631.5 38554783.8 47332434 67763648.6 67072249.6 62925040.5 61780413.7 62590691.2 62284848.9 62807852.2 62119422.7 36292547.1 45818663.3 56606635.2 45617645.2 59041975.8 53712857.9 63745738.3 65830841.8 56512536 60068545.9 62961162.5 66516282 41129623.3 39455431.3 63691935.6 51427969 64806484.9 50872383.5 61007107.9 62568215.9 64902582 75426703 67572231.5 67614005.5 80964624.9 72596017.9 75035498.6 63892458.3 57862992.6 53050203.4 44624641.8 35986372.5 52724667.2 52525312.1 57628099.6 43876069.6 57490393.6 54691944.7 47578178.6 56002047.8 55676160.9 54311495.9 29387123.2 56206831.6 52326012.4 60615023.8 42074945.5 52422594.6 59745626.9 63070278.1 59280973.7 65324135.5 63115053.2 58302304.6 65135906.3 54075228 63542578.7 60780132 60711431.3 59663331.1 58369430.1 58759600.4 58028127.4 46507187.7 47466139.4 63662633 60659347.3 58126893 54835580.5 60065553.3 66805716.8 48621395.3 58739460.8 60164473.6 64084937.9 57366473 64957228.2 68984299 66505022.5 68385119.8 67119730 64742636.3 68726174.3 63138850.6 66356929 47852501.9 47874196.2 67364214.8 66218318.5 66894105.4 67370836.8 39280126.9 52378463.8 65913705.4 66383189.7 68972057.8 52489751.7 45318881.6 56692828.5 54355859.7 50137758.7 42157609.3 57990526.4 64350330.1 56186507.3 50979937.1 35484650.8 40513825 66829468.7 58064240.4 41526814.7 56887500.8 45077420.2 61416136 60462166.6 51400933.4 55323364.9 48149641.1 57585446.1 49724032.8 58754063.5 63630525 51556168.2 61796627.6 57062576.2 58473262.2 57623888.7 59165993.2 63527354.9 60817999.7 61593999.2 44815364.3 55490504.9 59193957.7 58970783.2 39568227.3 44519350.9 59312462 51155460.7 58291086.5 38637415.7 54625141.9 52109063.3 59457681.5 63433665.6 47804486.5 25288138.9 64523837.7 46367495.1 62693401.8 60562750.9 61459731.3 56491790.2 53732386.8 57014597.2 73451515.3 60995870 65118158.6 60239969.9 72580507.1 69552092.4 57717485.5 57999140.7 61983007.4 74951906.1 67959182.7 60704927.1 49851792.8 180.0445_295.2 C00345;C04234;C07643;C07645;C10736;C10969;C16553;C16556 6-Phospho-D-gluconate;2-Carboxy-D-arabinitol 1-phosphate;2-Carboxyarabinitol 1-phosphate;4-Hydroxycyclophosphamide;Aldophosphamide;Robustine;Furo(23-b)quinolin-8-ol 4-methoxy-;SC-1271;1-(4-Chlorophenyl)-14-dihydro-4-oxo-5-propoxycinnoline-3-carboxylic acid;4-Hydroxyifosfamide;Aldoifosfamide M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+H-2H2O;M+2H;M+2ACN+2H;M+2ACN+2H Multiple InChIKey=BIRSGZKFKXLSJQ-SQOUGZDYSA-N;NA;InChIKey=RANONBLIHMVXAJ-UHFFFAOYSA-N;InChIKey=QMGUSPDJTPDFSF-UHFFFAOYNA-N;NA;NA;InChIKey=JHUJMHKRHQPBRG-UHFFFAOYSA-N;InChIKey=IPTJZZUYNOWWHM-UHFFFAOYSA-N 180.0445 295.2 4;4;4;4;4;4;4;4 180.0548_98.7 0 1542005.9 1827119.4 1608127.7 4438222.9 392902.9 0 0 0 655282 0 1409420.8 0 0 0 0 1484062 1802300.1 0 2597122.9 920813.9 0 685583.4 490205.1 0 1292567.1 1294359.8 2263529.3 717814.1 0 0 0 745290.6 0 925160 0 1217979.8 0 0 705706.2 0 635581.1 0 499442.4 0 0 1668588.3 814556.1 2329605.5 2440581.3 1562660.9 2555923.5 2386290.5 2386118.9 0 988931 0 1007065.1 0 0 760114.4 3522728.1 802811.5 0 0 728291.5 530357.9 1030954.4 1460288.6 671805.6 0 616476.8 770890.8 655563.3 2206461.6 2094759.3 0 0 2752161.3 0 0 1140640.4 1134997.3 1102299.3 0 730149.6 0 0 4021092.3 0 0 1118203.8 0 0 951694.2 0 0 916361.4 1195776.1 1956175.3 1979647.2 0 1492761.2 0 0 0 0 0 0 599514.1 1214491.1 0 386358.6 0 3356613.5 0 1952468.8 0 794933.2 0 0 0 440410.2 1007159.3 3158852.9 0 1304000.2 0 0 0 0 0 0 0 0 0 439080.5 1505561.2 0 0 0 1467588.2 0 0 2904588.9 1520460 1493253.1 1256710.6 2543557.7 1006019.7 1696201.4 0 0 0 0 0 0 0 0 0 0 2354983.8 0 0 743256.8 0 0 0 0 0 0 0 679199.3 0 1653034.2 0 0 0 1510110.9 0 0 3019907.4 0 0 0 0 0 0 630145.8 0 0 0 0 0 0 0 0 0 0 1574401.1 0 0 708655.5 0 1812806 0 0 0 1621149.3 1594985.2 740978.6 0 0 1102728.4 0 554702.7 2226361.9 0 3617934.6 746364.5 1263439 942324.9 1448527.4 1959462.2 1214595.3 1367236.5 0 0 0 3482087.7 479325 346481.9 0 0 0 2999280.1 0 0 0 0 0 0 0 699486.3 0 1121499 984030.5 180.0548_98.7 C01134;C04071;C11121;C17718 Pantetheine 4-phosphate;4-Phosphopantetheine;Phosphopantetheine;D-Pantetheine 4-phosphate;Guanidinoethyl methyl phosphate;Propiconazole;Sulfamethoxazole sodium M+2H;M+H-H2O;M+H+NH4;M+2ACN+2H Multiple InChIKey=JDMUPRLRUUMCTL-UHFFFAOYSA-N;NA;NA;NA 180.0548 98.7 4;4;4;4 180.0613_97.4 1121287.2 1055416.9 780962.3 1249656.2 843879.1 0 363667.9 0 903152.8 115208.6 0 1674294.6 458173.1 0 0 0 363604.1 853208.1 0 837092.2 772939.1 1478082.1 0 3316651.9 0 806335.9 1084661.1 2544334.4 494238.7 0 0 812918.4 917716.3 633660.9 735430.1 1949964.6 0 504213.6 0 1473444.2 609472.1 0 843296.2 581522.8 968101.5 754257.9 965655.4 926834 970936.9 794279.4 2208591.4 3285358.9 1578714 1484761.7 0 626178.8 734487.6 923726.3 0 501759.6 1064850.9 833038.3 839589.7 546300.5 820372.1 835658.9 1201775.5 465305.9 835217.7 1173341.6 0 595223.6 921004.8 729234.9 2126682.8 2028141.8 620444 919687.5 884849.6 1438354 631897.4 1087017.6 2056696.8 714199.8 0 499267.3 1195567 575738.8 723406.4 0 0 861320.8 207679.3 240458.6 862818.5 524985.5 592637.1 1076787.9 1471952.2 2136452.2 2389947.6 0 0 0 615513.4 0 729956.3 770941 462778.6 928583.5 619454.4 771038.7 1059853.1 713869.6 1020836.5 797447.5 580215.4 0 682886.5 829428.8 500932.4 1025005.1 797400.1 1703273 648806.7 1034532.3 863181.3 638074.3 0 619019.7 547417.7 656851.1 787972 0 599207.6 490860.2 843774.7 0 0 1186378.2 778417.6 733972.3 812007.2 0 1405724.1 763786 2137969.5 1744216.4 3495611.6 1453472.6 1957605.2 217401.6 0 0 0 0 564595.8 0 889533.4 679662.2 963467.2 725353.3 752144.1 692793.2 1507831.1 0 755517.1 871713.9 0 656949.2 781189.4 652863 812198.2 1966093.1 4065178 585149.2 1074679.2 0 594561.7 899149.5 637867.7 809737 0 0 970431.7 1133782.1 769413.9 661206.8 862124.1 0 1262649.7 0 959009.6 0 951235.8 0 1126970.5 0 0 1631248.5 0 0 927797.1 0 893316 790728.5 0 935155.9 2023136 623316.3 780004 490795.6 4062112.7 827087.9 943191 581644.2 869920.2 811715 943709.9 849727.2 777489.1 1663166.9 1601267.9 1581084.4 733002.7 878672.7 796311.3 0 0 670374.3 964712.1 416708.9 0 850368.9 0 527771.7 0 911598.2 564372.4 620280.6 1961261.6 521983 0 759876.4 579884.8 1152101.4 881609.1 180.0613_97.4 C15109;C17669 Gardenin B;5-Hydroxy-2-(4-methoxyphenyl)-678-trimethoxy-4H-1-benzopyran-4-one;5-Hydroxy-4678-tetramethoxyflavone;Demethyltangeretin;Chryso-obtusin M+2H;M+2H Multiple NA;InChIKey=ZMDXTRSTKHTSCE-UHFFFAOYSA-N 180.0613 97.4 4;4 180.0656_33.1 20992684.2 27941154.7 18925531.8 17867801.1 189754561.1 25838421 288496017.9 386213270.6 9048795.9 8553782.7 362021854.9 269185340.4 151766796.3 146370952.7 317861347.3 269490251 164835581.4 8068649.7 20436489.4 7437617.1 29129500.2 224512892.5 268326683.9 215477350.6 19405122.4 19073706.9 19121969.9 388902837.5 8442157.2 8355137.5 9714698.9 11001510.8 5473013.6 477506363.2 5762251.1 275961783.6 16906049.7 349981775 219165000.2 14325307.9 163299429.4 20876715.8 39714855.4 237098415.7 266081290.2 423550050.8 20340949.6 19062321.9 18024509 18953248 30208176 21335086.4 13550751.8 12641901.1 0 13739723.2 204554339 144948.5 312128307.5 308108652.5 10887607.9 336937984.9 273552502.5 294047566.2 346173975.7 0 11898843.3 301065290.3 22802396 5634739.7 3231513 11995890.3 9879876.1 26554855.2 12037949.2 12350078.5 350571545.9 338886424 38729113.1 13160531.5 191648037.5 281132154.1 0 314644540.2 246683300.5 189747764.7 1663140.7 263563404 24065041.4 310719079.8 299554613.9 1888583.3 17959713.5 337669156.4 30321303.4 320080579.9 30584509.9 9670763.2 9051730.9 20028389.9 23506214.5 13409635.1 12456638 207945590.9 8572556.1 394867841 21211175 15014352 62801503.3 1761690.4 291433737.7 275242005.9 10687827 244791570 5361368 208884779.9 8555786.9 312385204.6 294777347.7 12343462.9 129587246.4 12398497.1 13489087.5 13675521 1882511.4 1776523.7 4816140.1 235903114.9 289928332.2 267447608.7 267053625.7 27878569.4 18970093 44793285.8 11393187.5 526820970.2 274914356.4 25237312.8 282680809.2 379501757.1 292046020.1 1187497.7 175004335.7 159324044.8 7142505.8 267523791.4 17338974.1 16990195.1 32864850.8 28134473.6 28060666 13663716.7 234243350.6 171599672.6 253290504 188293928.1 13460298.7 227039065.3 16978696.4 14764075.3 17579932.4 21359440.2 267773297.5 28280501.2 11781572.5 16344897.2 17634264.4 24752648.9 467925142.4 248379856 419210548.2 230030193.3 260905250.1 24241841.1 16031984.6 176565088 8978454.9 324365166.5 26568115.6 44085745.5 14016032.2 200773639.4 340396257.1 15509377.5 366525908.6 11926312.6 424676992.1 40205493.3 452987460.5 9551911.4 126734374.1 231563571.2 9117303.8 23303214 19594916.7 270311008.5 20874757.2 13696558.9 33047248.9 32289687.3 19799955.2 17050005.8 3860816.1 292438492.4 219730473.3 320644836.3 376496838.6 399882056.8 237703312.9 338466791.5 29481818.5 323756688.3 31487829.3 322234027.3 31873576.7 363209781 15503147.1 249817940.7 13521233.9 9091918.9 11690504.9 33023205.4 19224434.7 19071180.9 38589945.8 10124563.8 251698121.9 480901682 201999607 208179678.3 7752860.1 12677929.4 326690050.7 23465664.7 5364582.9 14092133.4 314857198.6 193239720.6 8938245.1 15701467.7 198009594.1 9863198.4 143362083.6 16668589.5 15655927 28353946.6 22527641.6 180.0656_33.1 C01586;C01586;C01586;C01586 256-Trihydroxy-56-dihydroquinoline;N-Acetylanthranilate;2-(Acetylamino)-benzoic acid;N-Acetylanthranilic acid;3-Succinoylpyridine;4-Oxo-4-(pyridin-3-yl)butanoate;Hippurate;Hippuric acid;N-Benzoylglycine;Benzoylaminoacetic acid M+H;M+H;M+H;M+H Multiple InChIKey=QIAFMBKCNZACKA-UHFFFAOYSA-N;InChIKey=QIAFMBKCNZACKA-UHFFFAOYSA-N;InChIKey=QIAFMBKCNZACKA-UHFFFAOYSA-N;InChIKey=QIAFMBKCNZACKA-UHFFFAOYSA-N 180.0656 33.1 1;1;1;1 180.0867_61.7 6520156.3 2180933.1 7160414.5 6506314.3 10939762 5605962 12406740.8 13047859.3 6972235.8 6668796.9 16602249.1 16412678.7 9600768.2 8895584.3 15662232.1 9403402.8 8703680.2 8286247.7 10967848.5 13667079.1 6529028.6 11680040.2 10599194.2 11120434.9 7889814.8 5467373.6 7432325.4 14651928.4 7553476.6 6202684.4 9660125.2 5501583.6 8608436.2 12109856.2 8832765.2 10758930.8 7129502.3 11173901.5 13489187.9 8232675.9 5444950.1 8653564.6 7353476.8 12036580.1 13471673.2 13389599.1 6869249.4 6981346.3 6206578.8 4721514.6 2077329.3 2286328.1 6279377.8 7782787.3 9321741.1 7139881 10304085.9 7044379.9 11178491.2 12161239.6 8899940.7 17009725.3 11500596.8 17214203 15102910.7 9663180 6032408.2 14465184.7 9131055.7 10456277.2 8287256.9 7297509.3 6827871.6 5894435 5684376.6 5950523.5 9563111.3 14379660.3 7657293.7 8594766 9470689.1 14540213 9450547.2 12555090.2 11905239.4 11878793 8538160 13343279.1 7401917.6 9000503.1 11449324.6 9923492 7361757.3 6971662.5 6781980.5 12934120.7 7020019.5 4338442.4 4532337.2 2045045.1 2084571.7 3600075.9 4687724.2 12354437 9972193.8 13691891.2 9976277.8 8630140.6 6374338.7 7499256.6 14971109.5 16061167.4 9748682.9 9687063.9 8994063.8 9872963.8 8163141.7 13845058.1 10889363.6 6634713.1 10653999.1 9606756.2 5940192.4 5643125 7342839.2 7843038.6 5590032.7 12807265.5 13543120.5 12245822.6 11167343.2 7696823.5 5891429.2 9595981.4 9262360.8 17547616.9 13644291 3829551 10535217.5 11773202.4 11867958.9 7413414.3 12994245.8 11314629 8173915 11829043.3 6383153.7 5457174.8 3690679.7 2128009.6 11466997.7 8394145.9 12325157.3 11430883 7366860.5 8308598.6 6976670.7 14970376.1 7923295.4 7809800.6 8342672.4 8041374.4 9268680.8 8983298.6 6100664.5 7113671 5955673.5 7128584 13923797.7 13107112.1 13493772.6 9123114.6 10312324.6 6481572.5 6572797.5 14171774.8 6949735.7 15548461.9 7879080.5 9197263.4 10728830.9 9775758.8 10229802.5 6830163.5 10737047 10979295.4 16607846.1 6892961.8 16145849.5 6621682.2 7541379.5 12649102.6 8693079.5 9651125.9 9195342 12247037.9 8600186.9 2020511.8 895696.1 2736550 6242763.7 4541714.5 9115919.5 10606515.1 12275256.3 12343995.8 12014971.2 12095793.1 16524006.7 10601735.5 9187671.1 10814422.8 12544455.7 11566268.5 11917706.2 12623957.5 11932959.6 11847972.2 7442537.8 8381278.6 6891365.7 8019963.3 5209203.8 3133650.1 11269687.9 10097351.4 11976753.9 15028635.1 15626621 9375642.8 11275972.7 7127672.5 8191895.2 9595050.1 2624114.8 10044428.1 10226014.4 12747205.6 5833212 7116994.3 10076308.4 4775560.8 9376815.5 6894026.9 3774963 1740657.2 10619140.6 180.0867_61.7 C00329;C01214;C02262;C03570;C06763;C08349;C12212;C16675;C17578 D-Glucosamine;Chitosamine;2-Amino-2-deoxy-D-glucose;1-Amino-1-deoxy-scyllo-inositol;scyllo-Inosamine;D-Galactosamine;D-Chondrosamine;2-Amino-2-deoxy-D-galactose;D-Mannosamine;2-Amino-2-deoxy-D-mannose;Nojirimycin;5-Amino-5-deoxy-D-glucopyranose;beta-D-Glucosamine;Kanosamine;D-Kanosamine;3-Amino-3-deoxy-D-glucose;7-Aminomethyl-7-carbaguanine;7-Aminomethyl-7-deazaguanine;neo-Inosamine-2;2L-2-Amino-2-deoxy-neo-inositol M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=MSWZFWKMSRAUBD-IVMDWMLBSA-N;NA;NA;NA;NA;InChIKey=MSWZFWKMSRAUBD-QZABAPFNSA-N;NA;InChIKey=MEYMBLGOKYDGLZ-UHFFFAOYSA-N;NA 180.0867 61.7 3;3;3;3;3;3;3;3;3 180.1011_24.3 5808572.3 1750398.3 2920803.6 2893765.2 1273064.4 1994239.3 3507113.1 1587263.8 2180067.1 2058423.5 936821.3 1379311.5 1478545.4 1300005.4 1233472.9 677152.7 1840455.9 711712.2 2248049 2245794 1253650.9 839158 4168705.8 3117627.8 1123495.6 2696775.2 1501231.5 755365.7 673033.5 1108752.1 1870977.4 2347235.9 1059764.1 803229.2 1840027.3 995056.3 7085512.7 940372.1 3985257.1 970164.4 666883.2 700712.7 927371.3 1235473.1 2107234.4 686224.1 473673 2838416.1 2271734.3 2651318.9 2552186.5 2905119.6 1635548.1 727470 2099015.5 1265656.4 899919.5 903597.6 1193384.2 3141455 3346589.5 1112546.6 1302614.7 1476826.1 1895365.9 2269466.8 2538718.3 2756778.3 1613039.9 697605.8 2142738.3 704572.9 2470897.2 1081262.9 1640922.4 1351008.2 1045821.8 2531434.7 5877377 855582.5 3775772.8 1402557.3 1768285.6 613627.9 843463 266091.7 1028097 1934656.2 3013186.8 1205542.8 2631531.8 5857555.8 444391.3 562351 896920 5358613.5 1488813.9 1321405.2 1388033.8 4200337.9 4629899.5 2151871.8 1427677.1 3386749.7 2276321.1 3338578 675172.9 2653812.1 609638.2 585373.9 3025489.4 2076333.3 3517921.5 2174504.4 794398.2 7129015.6 889821.7 524300.9 1653254.1 1141296.1 1299605.5 662616.2 1383875.9 2117946.1 989662.7 723568 3087360.4 1257413.7 2098074.9 1034201.7 1211698.8 1295931.4 1776803 1934737.7 779314.8 1664622.6 734353.6 825983.5 1465317.4 926936.6 1936803.6 5089454.6 1451830.9 2560276 1470908.4 1096363 971102.5 899875 3622001.1 3777464.6 1870635.9 963962.4 477689.6 1996990.4 2130769.4 500052.1 746482.5 5448102.7 1965429.4 2301518.8 2229922.9 1822159.4 748616.3 1742050.3 1712540.2 900287.8 583238.8 889399.2 4447493 6145394.6 583272.2 1139903.4 1330927.3 1821661 1311013.7 1735220.2 818039.4 2730573.3 1181075.5 5194893.3 1516980.9 919423.7 724183.7 1833583.5 2464603.9 1343758.5 1755014.8 1362175.2 1477094.9 658588.1 985203.6 426498 2954556.1 2932082.5 2011298.1 2857510.5 2936258.5 751425.7 4046420 6445132.1 1794161.7 1731482.2 2432407.9 2132769.5 2112564.4 773181 3656026.8 1168643.8 509874.7 1479980.7 2118423.2 1282930.7 1438758.3 1358852 2265557.4 812528.7 1398340.2 2476100.3 1659779.7 666412.6 878798 990835.1 1627552.9 671301 3606124.4 1176900.1 1333970.5 3747906.5 2738318.4 792493.7 1285329.6 2318696.1 267697.5 1733260.6 782631.9 767614.3 1381946.4 4156275.2 2256525.7 1067916.7 2005587.7 1459160.6 911421.5 1916125.3 1192790 4567873.7 4305267.1 180.1011_24.3 C07591;C09642;C10146;C14579;C17235;C18771;C18887 Phenacetin;Acetophenetidin;(-)-Salsolinol;67-Isoquinolinediol 1234-tetrahydro-1-methyl- (S)-;Salsolinol;Fusaric acid;Xylylcarb;34-Dimethylphenyl methylcarbamate;Meobal;MPMC;L-Homophenylalanine;XMC;35-Xylyl methylcarbamate;Cosban;Propham M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=IBRKLUSXDYATLG-UHFFFAOYSA-N;NA;NA;NA;InChIKey=CVQODEWAPZVVBU-UHFFFAOYSA-N;NA 180.1011 24.3 3;3;3;3;3;3;3 180.1016_224.2 1216774.1 263355.8 430052.6 529630.9 641960.5 893607.1 1048387.8 776896.1 495049.4 388118.5 816474.2 731538.1 737929 694992.3 485891.9 745228.5 1029835.9 783459.2 772140.5 700639.5 917914.7 902353 535960.8 1498721.8 508660.4 1261857.4 1159926.3 1315241.8 650381.7 1201607.2 971304.3 1242271.2 1323791.8 869226.9 1462539.2 892609.7 1360277.6 1075309.7 533513.8 854677.5 1429036.8 1177632.9 763645.1 1267795.2 409443.2 1382362.4 1087992.7 1084193 773220 1564066.6 1239503.1 1208292 598612.9 1508628.2 599961.8 1179299.5 322981.3 1195651.2 637705.3 1156416.6 970651.9 373874.8 286115.2 1238580.8 1029826.2 492322.1 623627.2 648356.8 626005.1 537425.5 694991.2 946199.4 733259.9 1642288.5 783627.9 1077788 1338981.2 865986.8 426449.9 1127628.3 755093.6 920754.2 968443.4 1012697.3 1142086.8 980566.6 1309154.4 1080370.5 1004296.7 485398.5 1310417.8 572016.1 980802.9 1072078.7 712196.6 570742.8 1270993.1 1387928.6 1392384.6 1448009.4 1391681.2 853193.4 1046555.5 994394.7 569031.8 1257161.5 1299643.6 671557 955255.8 1078783.5 1696945.5 1087492.1 675788.7 508176.3 734288.1 1198813.8 914839.3 1064739.2 912280.6 991772.3 808807 426291.8 1375812.1 1124122.9 691331.3 1395194.7 1159385.6 784665 965150.8 346990.1 676562.6 1068015.4 825017.8 493903 1073923.1 624433.4 578977.1 1353217.2 874995.4 876585.7 823718.6 806592.9 445986.9 584570.2 593527.1 1030515.7 1895845.9 1841034 734004.7 1039628.5 1304730.7 607367.9 917776.2 1331415.9 1564929.7 830927.1 872218.4 697186.1 295844.2 973070.1 1305091.4 1061381.4 626444.1 671959.8 980608.8 1324439.6 585667.2 1556565.2 713845.1 735446 1035577.5 453871.4 643439.6 1764344.1 1144070.3 1013497 848791.9 811939.7 916907.6 875757 984550.8 510454.7 708335.5 1210648.2 423274.2 868125.3 1041306.9 1512220 200764.3 1386913.4 749228.2 1118500.5 432171 1052241.9 957975.5 1111367.3 1253428.8 733413 1556037.8 1211238.3 1366419.4 1155840.2 692940.3 1376573.8 1152802.6 830642 792445.6 492267.8 661671.9 1710499.8 693987.7 1040348.2 993966 979028.7 593240.2 1669507.9 809591.7 1056895.7 1343495.4 991939.4 602058.3 1001662.8 1968872.2 1110040.7 1245533.3 816230.1 1193738.7 950071.6 814153.5 974776.5 1429124.4 945077.3 1615225.6 905516 1074653.8 627054.1 1154922.1 904066.4 685394.6 502129 443268.1 1615233.4 399550.6 1040175 712803.6 865811 762596.6 180.1016_224.2 C07591;C09642;C10146;C14579;C17235;C18771;C18887 Phenacetin;Acetophenetidin;(-)-Salsolinol;67-Isoquinolinediol 1234-tetrahydro-1-methyl- (S)-;Salsolinol;Fusaric acid;Xylylcarb;34-Dimethylphenyl methylcarbamate;Meobal;MPMC;L-Homophenylalanine;XMC;35-Xylyl methylcarbamate;Cosban;Propham M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=IBRKLUSXDYATLG-UHFFFAOYSA-N;NA;NA;NA;InChIKey=CVQODEWAPZVVBU-UHFFFAOYSA-N;NA 180.1016 224.2 3;3;3;3;3;3;3 180.1098_32.8 0 0 0 0 0 0 1164564 751028.3 0 198270.9 749340.8 689826.2 656723.9 0 657384.4 1271288.6 731450.8 0 0 204805.4 237287.7 1089419.1 1188377.6 996647.1 0 0 0 947351.5 0 2942653.4 0 0 0 1019430.3 0 1952280.1 0 887376.1 1426080 165912.5 0 227062.3 0 1031330.3 0 918281.4 2181922.2 0 0 0 0 0 0 0 0 0 0 0 0 410703.9 0 964620.5 825618.8 0 993630.6 0 0 1659780.8 0 0 0 0 0 0 0 0 654317.2 1231092.6 171974.8 0 0 1201220.8 0 291394.9 0 1561311.8 0 1107827.3 0 0 0 0 0 744152.8 0 451980.7 0 0 0 0 0 0 0 0 0 618966.7 0 0 0 0 1111647 2609050.6 0 0 232005.1 725726.3 1350856.3 733254.8 1518199.7 0 0 0 0 0 0 61133.6 127509.6 0 839229.6 1324829 669723 0 0 0 0 632911.4 1138225.4 0 0 1493581.2 1039820.6 0 0 0 277386.6 1617586.2 0 0 0 0 0 0 0 0 0 416877.2 0 639165.4 0 0 0 0 1454895.9 0 1011585.7 0 0 0 1497967.8 505718.6 929389.5 0 828990.6 0 2789737.1 2169862.4 0 0 0 0 0 0 585281.5 0 1452170.9 0 628489.6 0 773114.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 604187.9 825695.1 2097306 909081.7 549404.8 1274818.2 0 699492 284849.6 868725.2 0 1121748.7 0 405431.3 0 301425.7 0 0 0 0 0 0 2569524.9 1248962.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.1098_32.8 - - - - - 180.1098 32.8 4 180.1383_225.7 508190.3 1433081.8 674523 832375.8 968375.7 687123 785083.2 987071.4 870726.1 569334.3 899417.2 763075.5 1183983.7 1303460.9 1135821.4 829087.9 720191.5 1154141.7 1133875.1 1077214 795306.6 451849.8 407290.6 814892.3 1209848.8 1033463.9 1126057.9 1212343.6 1177510.7 931043.8 774097.3 611195.2 794220.2 944890.6 993014.3 1209604.9 1349718.4 995327.9 523793.9 1026757.7 420234.2 615874.2 763437.5 1085927.9 921362.3 1291171.1 446294.4 984484.7 951661.5 1572350.4 1052642.4 656577.4 428027.3 1072926.1 1225968.2 1494469.1 1086201.3 1157969 885196.1 865698.9 742772.4 992740.2 617465.5 914049.3 980220.2 1093981.9 553298.3 1048964.8 837310.6 689796.6 1225912.6 1001502.6 906720.5 597439.7 1284543.6 1023528.3 406551.8 715263 1328539.2 1162058.4 1193442.9 920639.4 854486.9 786905.4 904071.4 964908.4 1290765.3 622144.1 670638.5 1050116.7 1128196.8 812271.3 1181564.9 692562.9 660040.8 1408650.5 332361.8 701156.3 958480.8 530962.7 469914.2 1167628.5 844852.8 739579 1131421.3 666217.2 854897.8 953273.4 661635 758021.7 1192000.2 962812 864444.4 1473562.6 574600.8 784292.5 1176080.5 1572944.8 829777.8 982222.7 512514.9 526441 1302894.6 1152855.9 739779.6 1101400.7 848016.5 533587.6 839896.3 480759.9 646425 1119252.1 427825.3 595822.7 1017249 829588.6 1296441.7 810863.8 1302640.4 643593.8 728857.7 986197.7 900618.8 1004925.8 1090106.2 1015093.3 1227773.8 692416.2 1072416.5 1075786.6 656577 1634080.9 806661.2 636492.5 1241400.2 633774.7 1010636.8 541363.5 611795.4 1147962.4 1096295.1 602624.2 582514.4 1048241.6 536723.5 1085104 946624.2 587904.7 459906.1 1201210.4 935934.1 889478.9 858618 1010570.6 548584.7 800798 1333969.8 567835.1 585487.1 1229931.4 1114702.3 882807.5 1152572.9 973261.5 681578.2 1121254.4 647378.1 1072107.3 825820.7 997331.5 606543.4 1013559.2 1185715.2 682919.6 1048610.8 841927.1 1414783.2 1289379.5 806491.7 868626.9 1387774.9 728114.8 694746.1 989356.8 909864.1 1016300.8 1057518.9 1386554.4 1076706.7 858018.3 641911 1026916.1 987115 987905 1357531 868456.2 823158.2 492407.7 919882.2 1141539.6 616047 1345558.6 876910.2 993453.1 599504 418220.3 889607 783347.8 673794.1 520719.2 553362.8 1083871 1201682.5 480347.9 1066113.2 582835.5 654898.8 985868.9 988311.2 821675.6 973236 1558842.6 1320679.9 549329.3 813006.9 1387500.6 972892.8 180.1383_225.7 C07220;C09988;C17903 Mexiletine;Tecomine;Tecomanine;()-N-Methylpseudoephedrine M+H;M+H;M+H Multiple InChIKey=VLPIATFUUWWMKC-UHFFFAOYSA-N;NA;NA 180.1383 225.7 3;3;3 180.1595_221.6 2636984.7 1377683.6 1288594.4 1147438.4 534600.7 936123.7 1064993 849843 860484.1 591073.7 993167.6 719394.5 954647.2 750100 1047492 645299.8 984879.6 671167.1 728226.7 994201.6 991395.8 610730.3 602284.7 813543.2 1416447.7 728812.9 1063839.3 1078577 884208.9 607614.7 922748.8 1519121 768917.8 692409.4 715785.1 833658.6 610738.1 1202789.7 1464703.4 822309.9 495297.6 996753.3 986176 966413.4 805058.5 658184.5 465527.4 1018517.6 1061814.4 672856.2 820999.1 1713716.1 1016385.3 1181366.6 742988.1 1054567.1 1242747.2 707791.7 1146484.3 1120248.2 1223699.3 1161162.2 545386.3 1042080 645588.4 579062.7 951283.1 613267.1 428813.5 1393548.8 653475.4 612157.7 1081147.4 611988 1216627.3 1918064.8 907033.1 635229.4 1004579.1 753729.5 565530.5 976006.2 847090.5 730391.5 861737.2 1020614.1 940952.3 420631 697931 1298425.7 847113.9 928691 855267.8 992344.1 1544790.7 179158.6 952230.2 1204832.2 657048.9 480807.5 1266821.3 1219776.4 2017792.5 613637.7 1156713.8 1694012.7 1180919 1198805.5 1301679.4 488699.1 567269.7 1149342.7 492996.2 478960.1 835122.5 936124.3 1032172.5 1122020.1 573918.9 505409.2 368050.1 457772.7 897330.8 882166.5 700942.8 500731.4 702975.4 620537.6 1046892.3 1317235.2 900653.2 1318608.2 823899.2 1205386.7 602531.4 635476.3 555637.2 512087.5 748136.6 828164.7 1097097.4 432975.8 1065321.9 695944.3 815378.8 769885.6 1135403.2 1089341.6 1070251.2 1190667.3 638016.2 678759.4 631494.2 997779.3 843998.8 1324772.9 1138720.6 386541.7 586646.6 1121264.7 808144.3 879958.1 669708 659133.4 687982.2 1090816 679822.2 484127.6 402753.2 933984.6 1054531.6 925448.6 771790.7 874115.5 1376747.8 1482650.8 659471.8 1216457.7 678290 752220.5 1819857.9 711194.3 601128.5 828505 980528.9 177816.9 920724 788559.8 850249.2 248256.6 648622.5 1234495.1 1254143.3 1052647.6 986285.6 871648 1203231.7 1050268.5 1133477.2 818401.5 638840.6 1453742.2 1052386.7 1231246.9 1377258.2 641686 613153.1 496594.2 1068492 799011.7 1138336.9 1161252.9 1701603.7 716012.8 414281.5 596347.5 940627.1 386716.3 765525.2 529271.9 838000.3 700873 1771283.5 1339583.8 1395627.8 1037546.2 1172235.2 792131.3 896259.9 972376.2 441380.4 875361.3 950011.4 646433.5 1216937.7 384347.3 1091154.4 531108.6 769843.1 1030901.7 440019.3 849351.7 1437400.2 866297.4 755703.3 1178627.9 761314.3 180.1595_221.6 - - - - - 180.1595 221.6 4 180.1724_48.6 2075488.9 2291589.6 0 3308918 0 6144708.5 0 0 0 3369992.1 0 0 19289041.9 0 0 0 6407715.6 0 4729401.7 706081.2 614540.1 4670681.6 0 3099937.5 5890569.4 2813257.1 0 793363.7 1040877.1 714160.4 0 2970946.8 1911125.2 0 9182725.5 0 0 3688014.6 0 9330485.2 0 0 0 8213574.6 2692095.5 2556899.6 2998133.9 6184023.1 4024169.8 1632320.6 8613340.9 0 0 2843889.9 0 366956.7 0 1116928.6 2870173.9 5686099.8 0 0 8889623.6 0 0 3067182.5 1076071.5 5555189.9 233286.4 11487250.8 0 0 1533057.4 7936428.2 65997 3251350.3 0 4232005.2 1877199.1 14733050.3 0 7376816.3 3574916.4 3298559.6 0 10003757.7 0 8242626.8 3625929.5 2738123.8 2713083.8 0 1007194.5 2679129 2352170.8 0 0 125684.8 0 10114378.7 4392666.7 1827596.7 4070661.8 0 1749346.3 0 2111512.4 0 5782119.5 1915310.9 3112826.3 1423694.3 3008426.7 7807378.5 1112457.6 6789946.6 3547670.3 0 0 2789449.9 2099290.4 19763534 1907243.3 2624165.8 4503779.8 0 7085203.8 7424917.6 0 3706015.3 0 15756435.3 2306278.3 9465677.8 9637609.2 3775002.7 2063565 0 3013353.6 2110947.2 5856573.8 2337966.4 0 1984868.2 1881753 0 2965740.5 6191248.3 0 9128880.7 4149331.5 0 9119939.7 0 9356620.7 0 5448239.9 12242761.2 3312104.3 2742185.3 1633238.4 3932210.4 10801250.2 731536.5 803430.8 4566964.2 3173788.2 1329108 0 7604190.8 3819528.7 1004674.3 2201964.1 0 0 0 5097010.4 0 11864987.8 3889065 0 6747417.5 4245629.4 3936586.9 266786.5 295054.5 0 0 8903736.8 3994897.3 6065400.7 3923932 430721.6 0 0 196544 2761004.2 4813426.1 0 9075680.8 6177724.8 0 0 1024386.3 7726796.1 0 802644.7 205318 12086452.6 0 5054463.4 0 4822484.9 0 3446738.2 0 3431830.6 2273473.8 2160203.1 484964.4 2639834.6 4909203.7 546330.6 1414187.6 2492893.5 2250757.4 0 0 6081357 5207229.2 4860021.6 2500937.9 5306016.3 6690443.1 0 9438800 645675.2 1297984.9 3556744.7 4181362.1 4878348.2 14086406.7 3529718.2 12830744.7 0 0 8870690.6 180.1724_48.6 - - - - - 180.1724 48.6 4 180.5386_89.5 1898684.4 2643455.7 1359724.2 1277631.4 1678069.1 2510799.4 3794828.6 2260762.8 2941670.4 3353560.3 2993709.7 2813106.3 2602980.7 2632174 2567486.4 2178178.2 2928625.1 2121658.5 2467243.6 2617853.9 2307986.5 2557312.9 3223894.1 2447142.8 2729216.5 1568973 881512.3 1972246.8 2312067.3 2059420.6 2483750.2 1745705.6 1902979.4 2228671.3 1863451.6 2214947.6 1605980.1 2315769.8 1938693.1 1710597.3 1556864.2 1907516.1 1749835.5 2214295.2 2439031.7 2363122.6 1639086.6 1356686.9 1623326.8 1233460 711803 0 0 0 569218.2 1644497.2 1932025.7 1995151.9 3166725.3 2737920.4 2149115.3 2227241 2948099.4 2545116 3242948.2 1833356.8 2676696.6 2807874.4 1745411.3 2563398.2 1540282.3 2495203.2 2262684.7 2599054.8 0 0 1499172.4 2159176.1 1953920.4 1908668.8 2176848 2723290 2245866.5 2217470 2247731.4 2236720 1339790 2559016.3 1605675.7 2015865.6 2866527.6 1810255.9 1449484.7 1996455.3 1923539.1 2449274.5 2480289.6 736855.2 420608.4 0 0 0 0 1634129.7 1547583.8 2158097.3 1418373.8 1864288.5 2234391.3 1544079.4 3190426.2 3707898.5 2372999.3 2053115.5 2047292.2 1736743.2 1878090.3 2855053.3 2648303.1 1982930.5 2191515.6 1889826.3 1506581.3 830782 920038.2 1339520.8 1909571.6 2509336 2321672.2 2549409.9 2656852.7 2037174.3 1549676.8 2020214.8 1118581.2 3156096.1 1970479.9 0 1941979.9 1817104.3 2536756.1 1303325.5 1727364.4 2140803.4 1433663.3 2192731.5 1605527.8 0 0 0 0 754654.3 1671761.3 2499434.3 2449109.2 2979326.9 1736517.3 3187530.3 1673023.3 1749225.5 2017602.2 1540707.8 1767577 1464229.3 1867404.8 1777579.4 1598752.2 1382686.8 2132604.8 2579052.5 2163746.4 1858006.1 2377374.1 3722091.1 1158650.4 1525646.9 1690410.4 2521513.4 2199593 2229032.8 1810365 1928279.6 1656266.3 1414763.9 1961137.2 1651395.6 3688075.1 1453749.6 2881787.8 1459431.9 1396467.4 1684642.8 1513166.2 1653625 1785368.5 2169897.4 1076967.6 0 0 1214817.1 0 0 1357879.3 2313173 2369070.6 2172225.1 2890896.4 2434268.2 2673565.2 2178017.9 1604145.7 1959851.1 2395014.1 2068201.9 2365304.5 2670104.9 2060597.4 2477587.5 1458592.1 1904155.6 1159367.9 2079520.5 0 0 1510726.5 1391513.1 2370959.9 2940804 3373474.9 1966387.6 1937579.4 1610881.3 1868536.1 2117153.3 0 1431604.9 2238632 1900711.1 2109167.8 1627528.3 2509112.7 1157404.6 1300301.5 1172887.2 1114320 1027534.7 1643349.4 180.5386_89.5 C04109;C04478;C10107;C10122;C18547 Gossypetin;334578-Hexahydroxyflavone;3-Deoxy-D-manno-octulosonate 8-phosphate;2-Dehydro-3-deoxy-D-octonate 8-phosphate;Myricetin;357345-Hexahydroxyflavone;Quercetagetin;6-Hydroxyquercetin;Boscalid M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+H+NH4 Multiple NA;NA;InChIKey=IKMDFBPHZNJCSN-UHFFFAOYSA-N;NA;NA 180.5386 89.5 4;4;4;4;4 180.8832_59.1 0 10120932 5122747.9 6163181.1 0 67614.1 0 0 0 206337 0 58302.5 0 0 627573.5 102300 36005.1 352422.3 42046.3 421162.4 1727142.7 195662.1 140682.6 0 167687.4 7037841.2 8333034.6 2105630.2 135408.8 26831.8 390846.8 0 200697 0 1423577.9 0 519580.2 113475.2 361953.8 0 0 191494.6 4492483.2 954604.7 82989.9 0 513822.2 238787.7 5778826.7 8315419 12557073.9 11485861.2 6000657.6 5798550.2 0 0 0 0 0 0 155008.9 0 11722.2 0 0 264966.5 0 0 548759.3 523156.3 0 381605.3 398848.5 0 7402684.5 5533295.1 0 0 0 0 0 0 2369304.8 0 0 233640.5 2796025.6 0 578024.6 1709224.6 0 0 2488223.5 0 139701.1 0 295300.6 5159838.5 8385896.5 11035840.7 11979834.6 6690670.6 8902784.1 0 392788.2 408833.5 1923142.7 493289.9 672151.6 404552.5 0 330376.2 0 363792.7 0 542761.7 717800.8 0 0 422707.6 1748532.3 368252.6 372463.2 9571186.4 0 418125.8 1129505.1 375441.8 0 397107.8 1314657.7 562823.9 978318.5 430926.7 633853.2 0 0 324861.2 360585.2 357986.9 551977.1 313131.6 457933.7 578039.2 1234656.7 0 5359704.7 5929297.3 13109290.8 14506830.3 8587934 8046467.4 905064.5 1052709.9 657886.3 207740.5 862318 257157.4 3283851.4 147255 1476000.4 945717.7 262396.3 321127.3 267143.5 890662.8 920717.1 1246855.9 490205.4 791539.1 175907.9 239113.1 334047 6799446 9201565.2 242883.5 167295.7 0 277164.9 305317.6 250858.6 693026.6 357490.9 231847.8 499749.9 294621.4 418618.1 2770691.5 270542.3 642590.8 2845149.2 274130.5 1319551.1 2957251.4 848285 0 8051483.4 5816312.4 12045359.3 11044701.3 7107262.6 8099487.1 0 0 467636.3 0 190572.2 264122.6 1731004.6 1085797.3 715545.3 0 1496673.3 164277.1 118487.4 131388.5 233482.8 0 1205827.2 517655.6 145384.3 189859.3 6410079.4 7341394.1 0 248379.4 0 6898.7 0 0 93276.5 3403748.4 1216174.1 0 47120.2 346852.1 213150.5 133965.2 1027193.3 1755160.1 201487.4 157375.2 765381 6817081.9 6404008.4 13494859.5 98729.2 180.8832_59.1 - - - - - 180.8832 59.1 4 180.9506_121.9 1464624.4 1031866.3 70797.6 0 502272.5 117865.3 500501.4 296941.7 643291.9 1245665.2 840904.4 1401711.7 1761552.9 1900332.5 1549291.6 2149377.6 2942994.1 2300151.2 1994482.7 2351757.1 2619983.1 2365361.4 2203853.9 2616784.9 3264660 0 0 0 414236.9 847876.1 949225.2 1213860.5 1523209.1 1634038.7 1865690.8 1740400.9 1906765.6 2641943.4 2145243.8 1494572.3 2013300.6 1961705.9 1624308.6 1251138.6 1369089 1475605.3 1536725.5 2488886.6 1763484.7 0 0 0 0 0 0 384202 2168740 1123113.1 700967.7 772196.4 911713 1337913.7 1022776 961538.4 1084808.8 1672438.8 2447300.3 1617786.5 1444486.8 1445817.9 2176011.1 1908288.8 1926977.9 1986162 0 0 689420.9 345747.4 808490.2 723076.9 871972.7 822476.5 1070168.6 611340.8 742770.1 1384073.8 1570769.6 1713637.4 2118100.6 2937282.2 2440993.3 2295572.7 1923974.1 2735928 2339348.3 2143084.9 2323363.8 0 0 0 0 0 0 390835.5 232162.9 261493.5 380335.3 412789.6 1134044.5 774202.7 950113.9 1231803.7 1158798.5 1481404.2 1322754 1395149.2 1376660.2 1878742.1 1952799.8 1996277.5 2192665.4 2190005.9 2218206.9 0 329351.5 1060357.1 2198739 1489616.1 1513203.2 2397748.3 1836910.7 2516451.1 2363775.2 2752221.4 2353736.7 2522136.3 3119206.4 857502.6 2536047.5 2087137.5 2139372.7 2008219.2 1995027.6 2581591.3 2670295.3 2739979.8 0 0 0 0 0 0 0 181652.1 972799.2 1210612.4 1008002.6 1291271 1146895 2307718.4 2118823.3 1795705.3 2305941.1 1914313.5 2227596.1 2561635.3 2070548 2130781.9 1817622.8 2532097.9 2645556.9 2972715.9 3225666.7 0 0 84889.8 778155.8 856099.5 1769705.1 1683663.9 1843782.7 1466770.5 2465706.3 1695776.2 1736334 2345127.4 2387815.5 1987090.3 2313242 2357218.5 2015731.8 2012981.7 2103142 3189813.1 2457002.2 1493069.1 0 0 0 0 0 0 317219.3 738899 959943.3 1173037.5 1881131.4 1346369.4 1037305.2 1413883.4 1224963.6 1467898.2 1689485.4 1535301.9 1417771.5 1900113.7 1620116 1888172.3 1091930.9 1639947.5 2389193.1 2133538.8 0 0 72436.4 386349.7 869122.1 1287128.5 1347299.3 2550810.4 1861304.2 1834920.4 2659312.9 1924198.4 2274955.2 2195365.7 2266513.6 2241986.2 2450815.5 3419945.7 2578899.6 3488929.7 2350321.7 0 0 0 225949.1 180.9506_121.9 - - - - - 180.9506 121.9 4 180.9895_106 12419686.4 1641161.6 857793.4 2379130.8 1591196.1 1446290.2 1837561.2 4533482.7 1546400.5 1832989.6 2179128.2 1140919.5 1236286.9 1075184.4 943131.7 1071876.3 1895423 1525675.9 1576136.1 2884842.8 1810550.3 1280823.4 971594.2 876228.1 1367463.2 2728672.8 666882.3 1589727.5 4487039.6 822737.1 959727 733084.4 1246427.1 965086.5 1137843.1 436180.8 1436439.2 1532335.6 1127597.1 1427185.7 768507.6 2018425.3 1199803.3 1617475.9 1425800.8 674801.1 1146486.5 917851.5 792516 1475557.7 952289 4879361.9 4888775.9 440456 691697.3 2845198.6 354448.2 0 0 1766026.4 1597788.9 569284.1 1694980 71649.6 2785985.5 2323969.6 3573349.1 2310341.2 3576927.8 1792268.7 4420384.2 905577.4 455084.8 4094698.5 1742885.8 1801355.2 4772323.1 0 72483 554441.6 3544970.3 4601595.9 5258127.4 879551.5 0 401910.6 192019.9 0 874377.9 0 1028834.8 2878432.4 1516809.4 415171.8 0 1098198.1 1313847.2 0 1390538.5 520953.3 687925 1872213.7 2784488.1 1617388.7 1711301 624569.2 4554005.6 911143.3 1313935 133838.1 1636963.4 1186567.9 2126604.3 2116547.2 9846058.6 93587.7 4295725.3 710761.5 437348 1662037.1 271102.1 2061936.5 485003.6 895750.9 85722.9 1542298.9 4405931.9 4111168.2 2578503 821266.4 911524.3 219424.3 280523.3 2663608.2 0 1135652.9 1150343.1 2681346.4 394618.8 1802726 678059 0 1797175.7 485467 417532.8 1346506.1 2337434.4 557054.6 1428318.3 1927801.7 1982650.3 0 452685.2 995832.2 304975.3 550829.6 1041325.3 3027168.1 2190046.1 740075.1 1336658.6 3687268.8 1827418.7 711641.3 3083409.4 1950568.7 1357000.6 1173259.4 1640405.7 2263002 1360351.8 938118.9 1801625.6 3410773.3 0 1445710.2 1513724 3813489.7 1574779.5 2415457 94207.9 490955.7 319026 0 1991048.9 2066185.1 1209843.8 2031906.7 1163853.6 703528 0 1271487.6 0 1178189.1 1300265.6 59545.1 8405966 73636.6 4141193.2 2224101.6 887502.7 10598290.4 825749.3 3101888.4 321018.2 2110456.6 1757650 2956899.3 885178.2 1391563 1570690.3 204421.4 2620364.2 1743063.9 2481280.7 230463.6 1014593.9 1750152.9 1095254.4 973046.9 447535.9 2243922.4 1330278.9 1640229.9 477185.8 3063119.5 313689.5 2314809.3 1201462 291104.8 1099195.4 66715.2 1209927.1 788827.7 1055474.3 356475.6 130247.8 2092607.1 1504933.7 597048.8 2317183.6 1985868.7 262121.6 2620924.9 471480.3 867334.3 1016488 180.9895_106 C03356;C03393;C03804;C20360 3-Phospho-D-erythronate;4-Phospho-D-erythronate;4-Phosphoerythronate;S-Methyl-1-thio-D-glycerate;Sodium methallylsulfonate;Sodium methallyl sulfonate M+H-2H2O;M+H-2H2O;M+2Na-H;M+Na Multiple NA;NA;NA;NA 180.9895 106 4;4;4;4 181.0085_66 2701408.3 2941100.1 2959397.8 2519030.5 8137778.9 2021779.9 2298895 1855511.7 7308288.8 23214231.2 4745473.8 3058879.6 2969862.3 3600956.9 3608995.7 3281709.7 3626968.9 21910055.2 6451511.7 4435076.1 4283284.4 5193873.3 4554635.2 7530792.2 5995751.3 4231955.4 2491111.6 4289150.1 5382099.7 4450412.4 4307778.4 3341700.9 3137226.7 5145762.4 5702565.6 3814099.7 6435917.6 8346848.2 4937488.8 4777981.3 5012420.3 6815848 6595187.1 6169303.8 4828441.2 7235274 8333044.4 6765873.8 4722408.4 3318437.9 2752948.4 802555 0 0 545158 1017225.4 811904.4 1387725.8 3564127.5 2877925.1 4517392.9 1939578.1 3895176.3 5042134.1 7055620.8 2992343.6 6494007.8 3843156.4 10004444.8 6878983 2354349.2 15412177.3 6997399.6 11498689.5 1963080.5 0 3141505.6 4496880.9 3722808.4 5141635 3547693.1 4821007.3 2818643.8 5427823.2 7579545.8 8697542.9 6067215.4 4792268.4 4395818.5 8778625.9 8454759.9 4710423 7727731.7 12071406 7955353.3 7861835.8 16872340.4 1967004.6 593737.2 169433.2 0 939561.1 520787.2 3002211.6 3362605.1 3384495.8 2344381.8 4896284.5 6163473.6 4333091.5 7918886.9 4070142.4 13834951.7 4437425.7 5976298.6 9160393.1 4247793.8 3945835.2 11779116.2 8679909.5 1909184.6 4119117.1 6129820.1 1423992.2 5268422.1 10129649.4 3494056.6 5434424.9 5589812.5 5540803.1 6562037.5 6428929.6 4428963.6 6146129.4 6141763.2 6321303.5 5261059.9 0 10685101.4 10232999.1 2497073.9 11368678.7 3241517.4 4198517.8 3164073 21768982.6 1628498.7 854485.3 1117913.7 0 140562.2 90079.7 2451218.9 3191709.7 1324118.4 3962779.1 1778782.3 1316145.9 1583108.6 7303922 6681689.4 3532546.2 3540060 7717698.9 6238440 5067925.4 4033486.8 5123798.3 5215979.2 4188182.8 7308041.3 6774693.8 10408568.6 972785.7 763215.7 1324443 2882550.4 10062417.4 8934411.4 7852995.6 5929425 4041124.9 6952133.5 5074930.9 6415753.7 6846180 13121068.2 5005628.5 13543162.5 11910290 7081694.2 7804265.8 7889580.3 8414507.3 15957500.6 9126363.5 2212121.4 558815.5 271585.8 0 0 0 152401.3 1716589.8 4116200.6 1968594.2 3776566 1925537.9 6144347.9 5712565.3 7725385.8 8357564.4 3657947 10604178.4 6937525.3 8503335.5 7128612.7 12908460.6 8796528.6 9957436.3 2698448.3 9599394.7 1051053 0 1888557.8 2632402.2 4211803.9 5859682.7 4113016.6 9991180.3 11761372.9 4677316.4 9165245.9 5186310.3 2532103.3 5811393.5 6312962.3 6277251.6 5876819 2960589.8 11476680.3 12865912.9 3475359.7 2445037.9 1801808.7 170632.3 358294.8 181.0085_66 C14764 2-Thiophenesulfonamide M+NH4 Unique NA 181.0085 66 4 181.0145_193.2 4371054.8 3903630.4 5324037.1 3649633.9 5290377.1 6723059 4279214.5 6422887.5 6502899.6 3824970.5 5583517.1 3998463.2 4082323.7 5069616.4 3321487 4116449.6 4120255.5 6881472.6 2673286 14546396.5 2637673 4368718 2346967.5 9251862.2 3648882.5 1541977.5 2241376.4 3281125.9 4484788.3 1420387.1 2539996.1 5306122.5 0 2611165.3 10349635.1 6205384.7 2351806.4 3572807.6 7402216.1 6266593.9 3295370.6 3164327 3812054 4027378.2 5666182.8 2316983.8 2757753.9 1880729.4 2006681.2 2069375 1158693.3 3081716.1 0 1173089.2 1290720.1 4674997.3 4866739.8 5912648.8 1770235.2 8069664.7 5591167.1 4429732.7 4181290.8 6975691.3 7121683.6 3527855.5 6801597.2 12752355.9 4943064.8 2906413.1 2757574.6 7698159.9 3406734.3 2626269.7 5468508.6 3003887.2 1763968.4 4024915.3 5937870.1 6545807.2 5133754.8 5114109.2 3333361.1 1879825.9 1983980.2 2176413.1 2264616.4 4534046.7 3673591.2 2897773.6 4550141.5 2063343.7 3322317.1 2907294.8 2968905.9 4192487.8 8525897.4 2790197.9 1168709.3 450623.6 1066166.8 2422899 3616145 2639832.8 4144427.2 2153258.7 2302316 4494101.4 2456362.7 6103302.8 4293010.5 1960350.6 3733775.6 4295008.1 2911072.7 10505883.8 3125898.1 4249460 4448682.9 4605563 2604315.7 1858726.4 3187487.7 1497182.1 3171680.1 6051270.3 4908469.9 4556384.5 6810177.9 4971583.7 3069843.7 3716915.7 5976729.9 5601489 4331862.7 2175094.7 2819276.9 14473340.4 0 7341954.3 1525012.3 2873534.2 3750381.4 0 2786377.8 6183129.7 3741494.8 2950771.2 0 2837219.2 1520375.4 3882510 6489433.8 3760735.1 3975064.4 3509193.7 13992746.4 4245189.2 6040750.1 0 3244643.2 5235464.5 5220718.5 0 3648249.8 2987357.1 6469375.5 0 6951002.6 2017450 3913882.9 5231929.5 4838625.9 1527291.2 2771905.1 3272008.3 3264627.5 3686848.5 2127516.4 4643646.4 1119707.6 1508635.4 4108191.1 6749188.1 1403326 2150500.4 7684438.1 8655624.9 3773465 5237637.9 2777644.5 1892168.7 3490316.5 8305649.5 1596561.6 0 1606472.2 5426559.8 4105159.3 3046679.4 2429666.6 2654245 4097804.9 3876147.6 3964606.3 3751763.1 5822344.4 5236047.1 2112711.6 3438547 3611058 3272910.2 11751669.8 1649730.9 2954232.5 3210561.5 4574138.2 3398560.2 2629181.8 3780453.5 1965870.1 8085418.1 2740779.5 2295033.4 3648551.5 2277218.8 2744555.2 2377443.8 4461130.6 4871343.9 5603153.9 3557343.2 2939080.4 10956523.2 11440268.9 0 4050284.2 2205517.2 4689010.1 5398373 2646317.9 4614067.6 3029232 0 1676755.8 1900706.4 4564641.2 181.0145_193.2 C03223;C03233;C04052;C04186;C18345 34-Dihydroxyphthalate;34-Dihydroxyphthalic acid;45-Dihydroxyphthalate;45-Dihydroxyphthalic acid;5-Carboxy-2-oxohept-3-enedioate;5-Oxopent-3-ene-125-tricarboxylate;5-Carboxymethyl-2-hydroxymuconate;4-Carboxy-2-hydroxy-6-methoxy-6-oxohexa-24-dienoate M+H-H2O;M+H-H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple NA;NA;NA;NA;NA 181.0145 193.2 4;4;4;4;4 181.0145_92.5 7601565.2 10265781.9 6605604.4 5155271.5 7865678.4 9255767.8 9763739.4 9700824.8 8901633.3 8264122.7 7831468.5 9701120.6 9159927.5 9432053.9 8037355 8577699.9 7409690.8 7999903.6 9825277.4 7391468.2 7447839.8 6851937.2 8240428.9 8620582.1 7102736.3 6764953.3 3617315.3 5529911 6259608.6 5703823.5 7246966.3 6723678.2 7298430.6 6752044.7 6140664.4 7630892.5 7154000.1 5919959.4 6376489.8 6334011.8 6420602.6 6859224.7 6141377.2 7909845.2 4876730.4 6344857.4 6213774 5867296.7 5677997.3 4898926.9 3573591.9 4351098.2 2291029.8 3739427.5 4770965.6 7395130.2 7084685.8 7127389.6 7525539.1 7004026.1 8025858.1 8292648.3 8967599.9 7136301.9 7407044.5 7664018 8058740.2 7548277.2 7544104.9 7488113.6 9788913.4 8121159.6 7179760.9 8179940.4 3691485.9 3484350.4 7190251.4 5565090 6334915.7 6906546.7 8670466.1 6856119 6874299.6 7389371.9 8084001 7356528.5 8133358.3 7362548 6791695.8 7615777.9 7339822.7 8965776.4 8341750.5 6789497.7 7633942.9 7059857.5 7191726.4 5485595.4 4747858.9 3071998.6 2307122.1 3085506.3 3638803 4710847.4 6467359.3 6247126.9 7188298.5 6912643.2 7154876.5 8201505.4 6505790.4 7016221.6 7023159.2 7182125.3 7725795 7422429 8823125.6 8309809.6 7458739.7 8193734 7480224.6 7359770.1 7289540.7 5795756.1 7152444.5 7168566.6 7591920.5 7884172.7 7792829.5 7840307.2 7301702.9 8221248.3 7056890.1 8360681.3 7758397.2 7255506.6 7390105.2 6255565.4 7483662.6 7753363.4 7146363.8 7507501.6 7827394.5 7442311.6 7892755.4 6969454.9 4056648.6 2609086.2 2378646.5 1528008 2999146.4 4765351.7 6830906.8 7190536.4 6853856 7221895.8 7020049.1 7899168.3 7949595 6512442.1 7276772.5 7285487.3 7799098.5 7755978.8 7995357.6 6857310.3 7562522.2 8112815.1 7156558.9 7142808.5 8543334.6 7023580.7 7431539.7 3667675.8 6292951.8 7489740 8031620.6 8548313.2 6793701.6 7912190.8 7159844.7 7112544.2 7440178.7 6625307.9 7451286.5 8633102.3 7674970.6 8024872.8 8343364.2 6315879.9 6854624.5 6945264.6 7663707.2 6861851.5 7061422.4 7953909.2 2029935.1 4689636.1 4579890.2 3369025.2 3605291.9 2018009.1 4946355.7 5862543.1 6745040.9 8217216.4 6437365 7078624.8 7095194.9 7494736.8 7206807.3 7139208.2 7269678.9 8030522.5 7276709.5 6911469.2 7986375 8646489.5 7006514.6 7651306.8 8085638.7 7204337 4656582.8 1307013.3 5554048.5 7726463.3 7092195.5 7675743.8 7962397.7 8092218.5 7932590.8 7304343.5 7430750.4 7599769.6 9475570.7 7246310.6 6913241.3 7674599.9 7025365.1 6962428.2 7380642.4 6767643.9 7036653.7 7073351.7 6118357 8003309.3 6798992.2 181.0145_92.5 C03223;C03233;C04052;C04186;C18345 34-Dihydroxyphthalate;34-Dihydroxyphthalic acid;45-Dihydroxyphthalate;45-Dihydroxyphthalic acid;5-Carboxy-2-oxohept-3-enedioate;5-Oxopent-3-ene-125-tricarboxylate;5-Carboxymethyl-2-hydroxymuconate;4-Carboxy-2-hydroxy-6-methoxy-6-oxohexa-24-dienoate M+H-H2O;M+H-H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple NA;NA;NA;NA;NA 181.0145 92.5 4;4;4;4;4 181.0193_202.5 0 0 0 0 1645860.7 986797.6 1780622.7 363088 1214464.5 1174076.5 0 1384988.9 688524.8 886300.2 1455828.2 1039235.9 2497318.1 959675 0 2203168.3 966664.1 1724119.1 765705 0 1759130.2 0 0 0 2891371.7 0 2010806.7 735231 0 632463.6 1472956.5 0 0 1521258 777638.5 643329.3 783710.9 1019281.1 1241367.8 1360675.9 1581765.4 2182529.2 2099779.7 1057636.8 0 0 0 880704.5 573278.9 607918.4 1095405.4 1548426 1216144.2 1258659.7 1277289.1 1626482.5 1627306.8 0 3037531.7 1193684.2 1798288.1 1726846 1582050.4 1353521 2117486.3 2955251.1 0 952080.8 1460780.3 1473523.4 760546.2 571570.6 1008324 2216939.8 1562591 2279331.3 740618.8 3065994.2 2826502.8 620710.3 1216570.7 1495890.1 1167458.6 1454623.1 1591000.2 957158.8 1367158.3 0 1056697.1 990015.9 570012.6 1499469.5 1030622.1 0 0 454855.2 0 0 347591.3 2850475.3 3063615.3 2560046.5 1863309.1 1833945.3 729406.7 2547163.4 1369459 1083667.7 1343593.9 1308253.3 0 1686243.6 0 0 1787753.8 1039004.5 680134 0 1265287.5 529420.9 1672884.3 839150.9 1932072.9 1292841.1 0 1751015.5 1019686.4 0 1601988.4 467687.6 792502.7 0 1224204.3 0 1275796 861905.6 1154453.6 1081035.1 1369343.6 1166841.3 1059568.3 475331.6 739990 838685 1519849.2 0 0 0 1729236.5 0 698625.2 626050 158090.6 739913.9 301742 1132247.3 959304.2 777040 0 0 0 1712123.7 619116 1013938.2 0 981829.4 1433717.7 1194269.8 1272003.1 0 0 0 0 3157926.4 1543749.9 2117400.6 0 1411509.4 979643.1 1723182.3 1810057.9 1613676.7 1706833.3 1236668.6 2681385.8 1699138.8 1068555.8 2243980.3 1487176.9 2267847.9 1865845.1 1772994.5 0 750751.2 0 0 4028023.5 498582.8 1809612 1200523 2082537.2 1868149.6 1916572.7 1163886 1550900.6 0 1470797.6 1297255.4 1404620 2155116.8 1895878.8 2540766.5 1371532.9 1444016.6 1019703.3 1553340.1 1912330.7 1840570.9 0 0 1681925 1279342.3 2576672 1392473.2 1172622.1 1196805.1 1356006 1237559.7 943728.3 1086615.3 3079312.5 937476.1 853423.2 1287547.7 0 533546.6 1166948.3 890914.5 1130793.9 0 0 0 0 181.0193_202.5 C18340;C19468 Magnesium L-ascorbic acid-2-phosphate;VC-PMG;AP;Nithiazide M+2ACN+2H;M+H-2H2O Multiple NA;NA 181.0193 202.5 4;4 181.0269_25.6 4098749.3 0 0 0 3348772.2 0 0 0 0 2214190.9 1355278.1 3980119.2 0 2899029.4 3466282.8 0 1852622.1 0 599115.5 3412201.7 3035544 0 0 1659159.8 7866421.9 0 0 1473967.1 1519605.1 9479001.4 0 171121.2 0 0 1854264.7 2634920.4 982004 0 1346782 4441643.2 4112862.2 0 0 0 3883935 0 0 3313054.4 1979738.3 0 0 2987106.7 0 0 3134209.1 2346634.5 2408864.5 2566246.3 2281545.9 2204438.5 4079920.8 3465748.4 3639962.6 2328658.1 3266754.5 0 2227288.5 0 2663481.6 2741976.8 0 4795150 2725308.5 2467199.2 0 0 15539396.5 2820973.2 2246338.9 2426925.1 2582264.8 3603988.1 2477577.8 1867426.2 1482783.9 1736948.2 1370866.6 1794327.2 1728006.4 0 0 0 2785010.6 1588616.9 0 2965866.1 0 0 0 0 0 0 0 0 2392472.3 721312.6 0 112592.6 1012439.3 4414781 2713904.8 1422062 4318479.3 4622244.1 4827535.1 3933464.5 0 6403273.7 1439525.1 2911271 1520479.2 5012976.2 2276728.2 0 3110476.4 3050027.4 0 3407963.9 5709520 2003535.2 1416752.2 1373026.8 4438269.8 3126403.2 4469995.4 3207140.8 0 283539.6 0 2512981.7 1949838.2 6018305.4 717533.6 3726502.7 0 3505424.6 0 0 0 1211040.5 0 0 0 1339979.5 0 2289877.2 869107.2 2729027.1 0 1305810.7 4532081.6 1676227 1960526.7 4432585.7 2201574.6 0 4650617.5 1093375.5 12091634.5 1981639.1 1840704.4 1158765.6 6583410.9 0 0 0 3363786.5 3967380.4 2908589.7 3900768.6 2239139.2 0 2204221.4 1933893.6 2569661.4 2719303.2 1821628.3 2364056.7 5617640.4 3149812.5 9007828.3 2444789 3204114.1 4639694.1 3301806.1 3150056.7 0 0 4586030.1 0 0 0 4229802.4 0 4157231.8 4613717.8 0 2822706.6 2296981.3 1851820.3 10697116.8 2216870.7 1416210.5 2716084.5 0 926751.6 0 0 1273253.4 4060339.3 2945138.1 0 0 0 3860994.5 0 0 0 0 3016450.5 1764813.9 1487173.9 2286243.9 4680624.4 0 1849948.6 498386.8 4204614.6 0 0 0 0 0 0 0 0 1210942.9 181.0269_25.6 C02617;C11434;C14783 14-Naphthoquinone;14-Naphthalenedione;2-C-Methyl-D-erythritol 4-phosphate;12-Naphthoquinone;12-Naphthalenedione M+Na;M+H-2H2O;M+Na Multiple NA;NA;NA 181.0269 25.6 4;4;4 181.0285_116.1 84828826.5 145325674.5 108377838.6 109258177.7 71062043.2 54418752.4 68810872 72305093.5 54193562.8 49274232.8 53893718.7 65347870.8 51389169.6 55826834 61622154.9 49343835.3 43046833.4 47850372.6 43508532.6 57106704.2 48169471.2 54980128.3 60624265.3 48541524.9 50238513.1 97671939.4 89186672 54866958.5 48538122.6 62892261.3 42820646.5 48030634.2 47098050.8 55509394.6 59363863.8 43484419 45888598.3 50691841.2 48016827.1 34096052.8 32139518.8 35850834.5 28858804.2 36193670 44921183.7 56802494.4 39619468.9 42813133.2 69939111.6 66328009 102616435.9 82479650.8 29506758.1 87141641 39919968.4 43926288.1 44446566.3 43044793.9 48613988.4 43548187.6 46989316.3 45242096.9 47964459.6 47773146.5 45679281.2 45363507 42033697.5 44661145.6 46109300.3 52299912.7 60515599.8 63634609.9 73912818.8 64075604.9 115124625.6 111447448.3 52729799.3 61726983.3 61298828.5 51462813.1 55448859.5 55812342.6 78006277.8 64935633.8 50449267.1 57129741.6 57389528.8 51309543.3 49360823 57867135.2 69716189.7 44070912 45182659.3 64477361.4 64314127.3 67946903 70096079.6 119665132.9 86985819.5 161790258.1 157976354.2 128294960.6 145914307.2 79866006.6 79144547.2 72270173.8 61220518.3 52875931.5 52781654 50817087.1 49153087.5 50709728.3 49760222.3 49665235.4 50100960.1 48558413.8 46178024.8 50930407.9 50691830.3 50424505.8 53309660.7 50469839.3 48958916 64947564.1 47360619.1 46893975.2 47533586.7 51113394.5 48519605 47269298.5 48643982.1 47020070.3 44886481.7 45857261.3 47377095.3 48831551.9 49394618.1 45513649.4 41291737.1 47272453.2 44773412.8 45717794.3 49388325.9 47651519.9 43887740.8 51193884.2 75252223.7 79236464.3 73494833.7 106073870.7 124932512.9 41225317.7 49764482.4 54144682.9 55085355.9 48174855.1 54203027.7 68628353.9 45565110 44428361.5 47456187.1 42222456.5 62340417.8 48864990.3 56282480.2 51595893.5 39233141.6 48217394.8 50009931.6 50393136.4 57681862.2 52584762.6 62858172.3 46134774.5 60075026.9 63617211.4 49218724.8 67981416.5 49559290.6 58545677.2 38746840 52707478.9 55700272.1 51315003.3 54121660.9 58153962.1 65951205.8 46628006 64311705.8 41849473.6 48993092.4 58172073.1 50920438.7 45151494.3 49573719.6 42943763.3 108243406.7 68461264.2 122549894.1 81756816.2 44891322.2 21497291.1 44957505.4 46458880.4 47150036 53734729.2 35148555.8 42554635.8 42112669.2 39383246.2 42950779.2 32777078.6 46088096 47126401 45929629.9 51039562.2 50407737.5 51560899.1 41061664.6 45110681.7 59574318.6 71329483.3 147523030.7 72882205.4 71285030.8 56686588 81481741.4 68304505 57714486.4 66396023 60427188.7 49062076.7 55391447.1 55119961 28987822.5 41283571.1 48542869 64912136 78137153.2 58086573.4 63116172.6 86688057.6 81932733.5 128861626.8 102070027.4 90729606 71200411.8 181.0285_116.1 C01285;C01557;C01864;C11434;C16550;C16555;C17843;C18081;C18082;C19125 26-Dichlorophenol-4-(14-naphthoquinone imine);Bergapten;5-Methoxypsoralen;O-Methylbergaptol;5-Methoxyfuranocoumarin;Xanthotoxin;Methoxsalen;O-Methylxanthotoxol;8-Methoxypsoralen;8-Methoxyfuranocoumarin;2-C-Methyl-D-erythritol 4-phosphate;Dechloroethylcyclophosphamide;3-Dechloroethylifosfamide;2-Dechloroethylifosfamide;Norvisnagin;Sphondin;Isobergapten;Naphthalic anhydride;18-Naphthalic anhydride M+ACN+2H;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-H2O;M+H-H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-H2O Multiple NA;InChIKey=BGEBZHIAGXMEMV-UHFFFAOYSA-N;InChIKey=QXKHYNVANLEOEG-UHFFFAOYSA-N;NA;InChIKey=DZKGMGPLDJOVCX-UHFFFAOYSA-N;InChIKey=ROGLJLJCDSTWBN-UHFFFAOYSA-N;NA;NA;NA;NA 181.0285 116.1 4;4;4;4;4;4;4;4;4;4 181.0285_296.6 7439118.6 14542234.9 11537701.3 10910827.7 3410038.3 8194170.5 5244179.6 5016108.2 6086783.1 6199712.5 7749076.8 5901855.6 4803870.8 6356616.4 5639652.1 3377906.7 4471291.4 6005396.1 5778679.4 5718190.2 7105660.7 7345537 3337090.8 6267653.1 7557042 7185279.1 9051915.5 7071828.7 7880739.5 4748467.9 4714323.2 5136912.5 5030329.1 3698084 7084529.9 5085605.4 4123079.8 8021304.4 3491990.8 7222750.4 5964173.1 6456224.6 4997462.9 7772609.2 6032135.7 8380499.3 7962355.4 7954322.3 7697940.4 6832405.5 7534071.6 6433678.8 6313531.7 6345895.3 5341627.7 3257304.7 4518089.1 5710509.6 3637452.1 5696440.5 5799616.7 6944472.4 4391241.3 4545422 6866349.6 6280569.5 6991814.6 6511760.9 7036548.5 6401134.3 7666434.9 6889167.2 8166203.6 9378818 11437329.3 11668169.9 8594179.4 8658281.4 9906957 4346824.9 7728723.9 6913781 12276829.7 6485902.9 5663376.9 4349557 8194227.8 4974055.9 5383081.1 9979046.1 6386025.4 5752266.5 10235040.1 6898638.2 7195050.2 7513811.8 5492204.6 4471975.3 10617990.9 10365190.7 9635415.2 10428074.9 5141384.9 7411827.7 10371192.7 9203660.9 6014131.6 4980955.7 5459449.8 8241475.3 8210598.3 7385733.2 6787862.2 4487582.8 7393953 3900140.1 5748849.4 2168863.1 3932145.2 5854993.1 2149257.2 7282973.7 5666206.9 7096860.6 7436861.2 5866706.4 6999371.9 4448395.2 2701929 6139739.8 2551852.1 8476766.8 7879474.6 7192845.3 5539222.8 4128174 4426404.7 5202286.3 7570268.8 8378732.6 7856107.7 6267668.5 6152146.5 6502928.9 8202321.5 8761701.5 6856308.8 6889469 6596520.9 8396979.2 6044455.7 2798853.6 8880483.2 6549670 8832669.1 7906242.7 6827555.1 6761331.1 8469777.1 4713086.9 4365469.4 5922226.8 4256898 4182921.3 6923808.3 4055808 8503270.9 4498410.4 5755300.3 4737843.7 4177593.3 4062394.9 7109921.5 7070448.4 2330366 8979028.1 8501683.5 9697384.9 7098252.5 6592038.9 8658075.9 8496615.5 3985414.8 6081632.1 4041022.2 7996131.1 8110049 4026367.4 4776647.6 4777444.3 6771084 6719623.9 8173598.7 8895731.6 9330298.7 4458855.8 8086022.5 6606151.6 7373735.4 5466943 5515853.1 5617602.5 6527326 3991173.2 5689880 4790207.5 7181349.4 6772611.4 5428238 7061553.4 5788229.6 8052968.2 7500846.5 7658442.5 7858034.3 6170699.2 7725222.2 5927614.5 3997960.6 7768053.1 7452081.2 12751591 7646023.7 8438169.1 9739863.9 6843863.7 7755243.6 3418155.5 8005125.8 5553770.8 3165555.3 4777672.9 2938708.5 4750829.8 11963146.5 5311848.2 6290440.3 6528588.6 7636642.1 3940076.4 8453780.1 9371821.4 11759690.5 9176419.3 7675841 5856391.6 7160591.9 181.0285_296.6 C01285;C01557;C01864;C11434;C16550;C16555;C17843;C18081;C18082;C19125 26-Dichlorophenol-4-(14-naphthoquinone imine);Bergapten;5-Methoxypsoralen;O-Methylbergaptol;5-Methoxyfuranocoumarin;Xanthotoxin;Methoxsalen;O-Methylxanthotoxol;8-Methoxypsoralen;8-Methoxyfuranocoumarin;2-C-Methyl-D-erythritol 4-phosphate;Dechloroethylcyclophosphamide;3-Dechloroethylifosfamide;2-Dechloroethylifosfamide;Norvisnagin;Sphondin;Isobergapten;Naphthalic anhydride;18-Naphthalic anhydride M+ACN+2H;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-H2O;M+H-H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-H2O Multiple NA;InChIKey=BGEBZHIAGXMEMV-UHFFFAOYSA-N;InChIKey=QXKHYNVANLEOEG-UHFFFAOYSA-N;NA;InChIKey=DZKGMGPLDJOVCX-UHFFFAOYSA-N;InChIKey=ROGLJLJCDSTWBN-UHFFFAOYSA-N;NA;NA;NA;NA 181.0285 296.6 4;4;4;4;4;4;4;4;4;4 181.0397_244.1 306279.3 1489613.2 747351.1 1097092.1 751323.4 620374.8 668103.4 416198.5 795450.9 785423.4 605355.4 759023.5 890433.2 1015745.6 781585.4 558183.1 695571.1 723987.4 1244393.1 813139.8 613827.2 939677.6 606039.3 584529.8 825967.3 1014331.6 630610.2 939557.9 746772.1 587649.7 754801.3 823756 763792.3 1160621.7 1481426.9 695056.3 871224.7 614302.1 845522.8 701068.4 828743.9 878875 765107 832646.2 613658.7 741711.3 1204789 797503.7 1458998.9 1132215.8 1311847.9 828664.6 929896.1 641015.7 910684.1 946959.2 737701.4 787168.8 590706.9 1131232.7 1362935 615189.1 820508.1 755904.5 753301.6 634262.1 601765.5 946018.6 992158 1510911.9 742775 724085 1151998.5 454288.6 1021716.8 762956.3 571631.9 925829.3 656189.1 742124 1070635.8 1456389.5 640354.1 894560.9 969829.2 1041439.7 984280.5 1239541.1 1062296.8 174620.3 882785.2 750783.5 490795.3 512311.2 881865.8 743596.5 738154 1041503.2 1119116.2 827958 780391.4 965791 1207284.2 798955 950420.1 775203 994291.4 840411.8 405027.2 450230 406525.5 879235.2 680753.9 722735.6 673614.9 1074768.8 599647.6 396878.7 1044366.7 943316.5 891784.6 1262456.7 782881.9 820043.1 437175.9 933667.9 1031698.8 747768.3 1395677.6 1066740.3 498410.5 503628.1 739538.3 753710.8 795366.2 984775.6 1082724.5 638270.9 716984 953264.3 572170.5 1062058.4 1556028.1 968932.2 1085399 663030.4 972717.3 850492.7 945613.6 818930.8 718059.9 632785 543129.7 501005.6 519330.1 1064314.1 539469 599930.7 1333068.7 608387.8 737752.7 975062 1339947.2 1388539.3 1113890.1 1077737.3 791597.3 981285.9 764117.3 854377.7 565234.1 876851.6 639306.2 1276050.5 572381.2 1060370.1 1086684 405991.6 1120890 666482.3 784728.9 1096375.2 1009111.2 892118.9 882315.7 951079.9 936561.4 1328119.2 905573.7 1182879.7 1006111 1136482 1022551.6 975555.7 566939.9 925942.1 1064781.5 393510.1 789613.6 800268.7 649347.6 983615.3 894052.3 724363.5 940314.2 842632.1 531819 1315121.4 1293964.6 1077880 955739.8 935169.2 1138810.9 767810.9 1251135.2 1106654.9 804238.4 929021.1 1109602 1009707.3 420713.8 629698.4 548844.4 425214 1108374.3 1347932.3 786695.7 583907.1 976579.1 654658.6 681015.1 491560.6 1004983.7 403151.1 816085.5 1283896.9 978993.6 1045684.2 1287647.8 1123376.6 1059764.8 752822.8 993822.1 723535.9 880392.2 556235.3 473635.5 181.0397_244.1 C19557 Treosulfan M+2ACN+2H Unique InChIKey=YCPOZVAOBBQLRI-UHFFFAOYSA-N 181.0397 244.1 4 181.0478_281.2 2984360 4130389.3 3283635.3 3339190.6 2207599.6 2339496.4 2634277.3 2968178.3 2843472.3 2518466.7 1875767.1 2958778.6 1934348.7 2323997.8 1978989.6 2096548.5 2690768.9 2438680.2 2231217.9 2471177.2 2515123.1 2497855.2 2661797.4 2825580.3 2738454.2 3784626.9 3826854.1 2413250.8 2278271.9 2679595 2454239.8 2765204.8 2776971.8 3026098.5 2385373.1 2916440 2850001 2802746.5 2165732.1 2424465.6 2677711.6 2093564.8 2551706.8 2552445.5 3058750.4 3146666.7 3096684.6 3003009.1 3462581.2 3369630.5 1325932 3340320.5 2338558.2 3240379.9 3361803.9 3043443.8 3054556.2 3012591.9 1769455.7 1509606.2 3160101.8 2921867.9 2484564 3125596.3 2402905 2826442.8 3178797.2 2904682.1 3184022.5 2926619.4 1828763.7 2305616.6 3297756.8 2701876.5 2475358.8 3177951.1 2194282.4 2621304.8 3144235.3 2888520.6 2472647.1 2758828.9 2043232.2 2972510.4 2207995.8 2961808.7 1772364.1 3266407.8 2851684.7 1872724.3 3004306.2 2730420.7 2463076 2856129.1 2544254.5 2543631.1 1822078.5 1794385.1 3630660.5 2876787.6 3237214.9 2896915.2 3292564.5 3213966.1 2790628.9 2909819.2 3466612.7 2850174.6 1926360.5 2751141.7 2143098.5 1736991.3 1727112.2 2525897.8 2184127.1 3073317.8 3306333.2 2992409.2 2357828.4 2745470.5 2218032.5 2116438.9 1359810.9 2569227.2 2204736.1 2467639.3 2721572.5 2804010.1 3534993.2 2797578.5 2957385.5 3002208.8 2468533.8 2937005.3 2842833.6 2506223.7 2148022.8 3254381.4 2598573.6 2847726.6 2627342.4 3155881.1 3187557.8 2365139.8 3536295 2072916.5 1951556 2897847.1 2517767.9 3077295 3646909.5 3508559.6 1725798.5 2817426.2 2382006.6 3243778.7 3362913.5 2997084.8 3790380.1 2468660.9 1723291.3 2386586.6 3177636.2 2250086.4 3390300.4 2644694.4 2825656.5 2037104.2 2399519.6 2873481.5 2697869.5 2628637.7 2416424.2 2316228.8 2914644.8 2384116.2 3247092.4 2236494.1 2906831.7 1542542.4 2640830.9 2314129.4 2736933.7 2840247.4 3134336.8 2071301.6 2183754.6 3517541.7 3188976.9 2559091.1 2737420.4 2545027.9 2590282.6 3083241.5 2118899.1 2526408.2 3034427.2 2330640.6 2058662.1 2708492.8 3038217.8 2160410.1 2717657.7 2948146.7 3149005 1851177.5 3018779.7 2029438.5 3087655.9 1503197.3 2811967.4 2839818 1338473.2 3067780.5 3049234.5 2140003.3 2688704.8 3151786.3 2333830.4 3060935.8 2533374.6 2986610.6 2837718.1 3097003.9 2597904.5 2141649.8 2224733.3 2661201.3 1449787.1 2884244.1 1839806.1 3133179 2995881.6 2732230.9 2600044.4 2521352.8 3138607 1950050.2 3340372.2 2245906 2610255.9 2845106.3 3013130.7 3420543.5 3207930.8 2784931.2 2401687.7 181.0478_281.2 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 181.0478 281.2 3;3;3;3;3;3 181.0516_98.7 0 1635804.5 1219972.2 1239771 0 0 0 0 0 0 0 0 231940.1 238015.3 398502.9 444448.1 0 510696.9 0 0 1673002.5 0 660573 513007.4 392145.5 1392883.4 0 0 0 0 0 675975.6 2179659.4 0 0 618408.6 0 0 0 565146.1 0 0 0 0 0 0 559166.9 607697 939315.4 0 2123182.8 2553946.2 1986398.9 2237431.7 664837.4 0 0 692132.9 0 459139.1 0 0 992334.6 1026284.4 0 589476.8 0 0 315447.7 468579.6 0 0 835547 0 1923157 1961560.6 0 0 497416.4 416062.4 0 676933.1 963556.7 0 0 377879.1 0 664225.3 373698.5 514569.6 529185.5 492014.6 230592.2 551780.6 612183.7 0 1269270.5 1663470.4 1096859.2 1903506.2 1937981.9 1102593.6 1280896.3 722057 482503.1 664669.4 468858.3 0 517894.1 1021359.7 1335910.6 691833.3 698239.4 592507.7 0 0 806608.3 0 612562.8 973339.2 506970.9 840665.3 452240.9 1365758.6 0 0 0 0 523105.5 573583.2 626141.9 435305.5 444046.6 0 0 0 504488.4 490918.1 0 867156.1 920688 0 778132.2 0 0 0 1946504 1822641.3 3672529.7 1689494.7 0 0 0 0 0 0 0 0 0 0 783095.7 1023221.3 0 0 0 0 0 0 398881.3 0 0 0 0 0 0 0 0 422087 0 0 0 0 0 0 0 0 426212.1 156918.6 974385.4 0 0 0 0 0 0 0 1276691.4 0 1957138.8 1641025.8 1316025.5 1325233.3 0 0 0 0 0 0 0 0 0 0 0 510757.4 0 0 0 0 0 0 576789.9 0 2019238.2 1761556.5 0 0 0 0 0 0 0 158931.8 1281206.8 0 0 0 0 933549.4 0 0 369132 123109.7 446941.6 658714 670708.2 1142038.5 0 181.0516_98.7 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_[+3];M_[+3];M_[+3];M_[+3];M_[+3];M_[+3];M_[+3];M_[+3];M_[+3];M_[+3];M_[+3];M_[+3];M_[+3];M_[+3];M_[+3];M_[+3];M_[+3];M_[+3];M_[+3];M_[+3];M_[+3];M_[+3] Multiple 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 181.0516 98.7 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 181.0529_44.1 2259148.5 0 2451341.6 3314600.3 1829331.5 2881564.2 3881425.5 4328150.5 2020623.3 2500812.2 2364997.8 2052443.4 8416709.3 2312282.5 2597703.5 1925473.3 2452142.6 1952524.2 3978733.7 5110122.3 2358124 2381813.5 1671840 2041030.6 3194997.6 1229749.1 1602678.4 2935961 2694389.2 2454365.6 2380504.5 1608536.1 2878522.3 5063198.2 1944568.9 2514925.9 6048465.1 3057166.4 1795105.5 1733258.3 2586716 1917139.5 2549075.3 2097393.1 2361274.4 1978983 1490932 1948575.7 2163753.3 3142952.7 3230558.5 0 1320577.8 0 3870070.5 2215125.7 1768472.2 1597435.6 3355096.3 2272581.9 5207768.1 1576458.6 2108925.4 3554343.7 2385034.2 2609966.4 2592470.4 1660749.8 2946292.4 6221803.3 1627555 2381009.2 2513679.7 2399854.7 1264572.9 3798666.3 2271949.4 2295105 2940393.1 2564536.9 2619966.8 1536612.7 4315836.5 2460106.5 2498055.5 1820769 2744575.8 2525145.1 1882999.7 2018217.9 1469359.8 2529474.3 1395670 2319066.6 1735568 7896284.7 3014361.4 3363156.9 4200447.2 0 0 2272714.3 2921874.6 2548924.5 2957213.8 3767679.4 2408936.2 3790893 2975621.6 2534553.9 3232522.4 3893618.3 2922466.6 1448667.1 2423475.5 3309875.1 5947150.4 2209194.7 2771457.1 2657955.7 1937700.6 1886631.7 2481404.6 535930 1620062.4 1786304.1 1084318.1 2467111.7 2287461.4 2076990.3 7492718.9 2756886.2 2078085 4233291.7 2763153.7 1903195.8 1912821.8 0 2497784.4 2715151.8 2098529.2 4095727.1 1781273.2 2185724.3 1132678.4 3465514.6 3895150.4 1178596.6 0 530690.2 1318127.4 1403835.3 3246767.4 2411401.5 2206006.8 2524725.2 2125139.5 3262104.5 2606542.1 2759601.4 3196699.5 2639356.6 2930789.5 2186967.6 2482276.4 2360115.1 2417931.9 2265273 2471608.8 2130660.1 2262046.4 2676211.6 4039353.9 1545531.8 1110465.6 2071394.9 2534266.6 2783286.6 3876712.8 2189011 2300153.4 3084768.3 2720666.1 3824720.6 8943471 1651700.1 2600774.3 1850332.5 3638723.8 3013781.1 2396293.2 1784145.5 2540928.3 2685002.1 3454722.3 5773068.3 1357749.9 4114489.8 2591968.8 2986647 1093269 949807 2094776 5022598.9 2436845.1 2138805.3 8014236 2828931 2971120.7 3294406 2313677.5 2654131.3 2608340.1 2372013.2 3122997.6 2641400.1 2446739.9 2760560.5 2812249 2388621.9 1664958 2416076.2 4403677 3073507 3126474.3 2429667.7 1860215.8 2519126.1 6338005.9 2062735.2 3061945.6 4540779.2 2489198.9 2997700.3 0 2052720.3 2985267.9 1985851.1 3665440.2 2683145.6 2982355.9 2363458 1243753.4 2804536.2 791652.5 2111039.9 1868101.5 181.0529_44.1 C14623 6-(Ethylthio)purine;6-Ethylmercaptopurine M+H Unique NA 181.0529 44.1 3 181.0602_26.9 3222517.3 789071.4 1042725.6 275365 3201932 1666878.8 0 2571525.2 1537853.5 0 794251.2 252318.8 2451202.7 1153007.4 1574861.8 600153.9 470188.7 3607409.3 457908.4 1197470.8 145803 1152550.7 0 0 780507 758384 3750314.7 0 427111.7 1147478.9 1368265 1290947.8 68656.9 1207257.2 1525161.1 0 787756.2 1205048 1457576 1357210.7 1101998.7 2409896.9 1844599.5 3533478 1311395.3 2069327.9 610698.6 603673.8 2252377.2 713862.4 1901971.9 8497465.9 921340.4 1032858.5 761825.3 2522123 949975.6 966928.8 1080240.4 1402517.8 1124171.1 1503683.9 1462991.4 1284250.4 2056459.7 0 1243051.5 917241.5 891047.8 1091554.2 2042476.9 824716.7 1035308 743827.5 1383506.9 1602801.5 1044864.8 1011625.4 680443.3 649235 724809.2 693124.2 0 940829.5 1326572.4 933595.8 914101.8 710103.8 1337231 771402.2 967746.9 941288.8 1559264.8 0 710745.3 695834 913948.2 932503.9 1023983.8 1252928.6 983831.5 561187.3 1526611.2 825267.7 106965.2 719914.8 785342.7 2595908.3 211159.6 1521777.3 861804.7 1197096 1717086.4 458637.2 0 929814.1 1935625.2 246504.8 904051.1 360536.8 237272.4 1475517.7 222102 418113.9 1460556 499313.7 21899.7 326937.2 394026.4 1490573.4 4306112 1285745.3 2385199.9 1435966 998300.6 1411497.2 1947278 0 853778 1220540.5 908789.9 2631044.8 693761.6 1057220.8 1375346.6 1470056.5 4311425.8 918507.6 5396847.7 999894.8 1470886.6 1241146.1 1221542 505252 98242.8 1085519.6 335500.7 1098626.7 1344605 919414.7 1065340.3 903399.7 773521.5 406114.5 605590.2 288987.3 370950.6 925286 1284989.4 2690267.3 798846.2 686392.3 1306909.8 1131495 419374 0 574716.6 905811.9 1420311.7 2070846.2 1075101.2 1328230.3 1492508.4 3192243.1 4520964.9 1280149.2 1520901.4 563150.8 1420989.9 680066.6 799841.3 754462 1784948.9 1358376.4 1058019.4 3884614.4 2786663.6 6471368.4 1137037.4 624574.9 1167800.3 826827.6 1462660.7 0 1457832.2 3755545.9 1130492.9 1624952.9 1120995.3 1077752.1 574572.3 556931.2 1328379.6 494197.6 1832567 239361.3 1144846.5 0 646210.3 1091608.5 2584610.8 1189583.9 800829.6 2769653 1035936.3 2472759.8 776507.5 2350903.2 5344141.9 985163.9 145218.8 3498547.4 338644.8 149415 0 0 1793641.2 1405364.4 670747.7 963050.3 2227745.7 1241563.8 85290.7 1689431.4 1322178.9 523421.4 1357251.7 181.0602_26.9 C05380;C16623 Nicotinurate;Nicotinuric acid;Nicotinylglycine;Isonicotinylglycine;Isonicotinuric acid M+H;M+H Multiple InChIKey=ZBSGKPYXQINNGF-UHFFFAOYSA-N;InChIKey=HKCLSDCBERVTCT-UHFFFAOYSA-N 181.0602 26.9 3;3 181.0689_33.1 0 0 0 0 16996323 2680985.7 25469907.4 33761151.2 0 0 33672060.7 24707820.9 11638592.8 11942332 26825756.6 25422127.2 14333222.8 0 0 0 0 19808758.2 23754151.8 20184329.8 0 0 0 35861839 0 0 0 0 0 43419720 0 24098044.8 1690057.2 30261625.1 20544596.2 0 13534652.2 1436197.8 0 20904089 0 39213540.3 1961389.8 4715008.8 0 0 0 0 0 0 0 0 19108363.9 1158797.8 26909714.8 27711176.9 0 31722620.7 24266012.2 25695705.3 29539756.1 0 0 27536587 0 6051536.3 2299585.1 0 0 3089748 0 0 33452257.5 32705074.7 0 0 18322361.5 27296887.3 0 30564630.6 21624419.9 13981647.7 0 24678851 0 29992776.6 27444353.8 1014965.1 1916467.8 31847279.4 2982196.3 29622013.8 3467328.7 0 0 0 0 0 0 17905902.4 0 36496962.6 0 0 5559965.5 0 27160265.6 25690398 940979.1 22600441.9 0 0 0 28666510 23826246.7 0 10196588.9 0 907077.2 0 0 0 0 21733883.5 21346219.9 24017599.8 23059383.5 0 3277977.8 3045084 0 47538984.2 24131836.3 0 25516218.2 34235847.7 26703008.3 0 13841505.3 14598095.9 0 24202417.3 0 0 5487441.1 0 0 0 21488859.1 14309175.7 21975738 17438692.2 1036436 18295180.4 0 0 1466238.8 0 23448472.6 0 0 0 0 0 44892382.7 23109234.2 38565395.2 21003176.5 24471055.2 0 0 0 0 27143425.7 0 0 1014940.7 17709137.2 27493086.8 0 26878736.9 0 39214017.7 3272633.4 41149039.5 0 10223655.8 20146940.6 0 0 0 18262167.2 0 0 0 0 0 0 0 22100452.7 19248522.7 0 34231653.4 36642664.7 20976060.1 32116630.9 0 28283677.3 171780.3 28315484.7 664984.6 30118972.8 0 22441790.7 0 0 0 0 0 0 0 0 22919974.9 44793621 12640366.5 0 0 0 28397398.9 0 0 0 28703423.2 15509430.7 0 0 16314230.3 0 11879300.3 0 0 0 0 181.0689_33.1 C01586 Hippurate;Hippuric acid;N-Benzoylglycine;Benzoylaminoacetic acid M_[+2] Unique InChIKey=QIAFMBKCNZACKA-UHFFFAOYSA-N 181.0689 33.1 1 181.072_34.8 206883975.1 262249995.9 150662411.4 150776252 33822475.8 2061208.4 180731152 292265512.6 41855939.2 913912028.9 65452103.6 65891836.3 422817744.4 161890148.5 255943027.1 0 78301517.3 61627267.3 407192639.4 158826546.3 278562416.6 136158061.9 163197577.9 0 187570123 155834985.3 165853584.1 323996652.8 145536554.5 71123160 96173665.5 268636531.4 157342320.8 224951940.1 185771615.3 132441218.2 0 187838168.7 0 566825939.8 30137602.1 69831985.3 254672907.9 128580517.2 867458480.8 2214193.9 0 0 146401446.6 150331825 291648948.5 381720550.3 226120134.4 225663651.3 242096559.8 402617258.4 0 0 354329531.2 218133155.3 531187655.8 3749940.2 382547234.9 219278214.5 484039406.5 26772248.9 579931006.7 17508033.2 401328282.5 37035554.5 3055481.8 191767832.2 0 0 222976238.4 218908570.3 147223874.2 0 310338668.1 105233243.6 0 92944799 139143744.7 909860.2 197475939.1 524768361.9 191628733.8 129292287.7 226398598.4 15239630.3 42953158.7 0 55693132.5 0 7461136.3 290023165.7 52622451.7 198160184.4 193077886.7 369081543.4 275889492.4 159174345.4 151690217.5 137419937 103181687.9 107163237.9 116121071.7 322012404.9 0 21542152.8 13830000.7 55769398.2 17953381.1 7183011.1 495022890.1 761336134.1 184677526.6 472972692.6 333185422.2 97367609.7 181596524.4 580369618.1 67729008 162009925.5 413299776.9 84551221.3 5943562.6 55549251.1 414182110.1 18199964.5 187656797.3 109775797.7 132102761.3 84458427.9 198751674 101622462.4 107412044.3 22871994.6 93351274.6 0 55160994.8 821766450.9 189545387 89186867.7 52251749.5 89551916 166648468.1 166152205.5 315509772 276998706.2 202859413.2 121838831.3 0 149372409.5 170343369.9 0 24181475.2 286318409.2 250438848.4 254955518.5 0 181586315.9 205089298.5 79935794.3 244168670 67441504.4 173960873.6 432949663.3 7416378.1 20969766.9 59499268.2 0 0 178755859.6 126605356 439439866.3 228737543.8 269221154 124216897.5 692815304.9 13393502.9 55366769.8 503189848.2 446174018.1 627609448.3 60607383.6 13087530 0 107560231.6 0 152571794.9 40231282.3 0 645513897.3 15250426.2 604232286.6 189927533.8 115252220.3 306659812.6 251740446.6 146765516.9 141702800.4 542275098.6 360893563.7 135595311.4 667919266.6 136679476.4 77601614.8 82922881.6 73887080.9 129607254.2 124123181.3 102292484.3 156372866.4 64547996 240159039.9 86559566.3 42955763.8 206369716.2 146358407.7 34338127 147270613.8 143252052.9 147588903.1 340365174.2 118398360.2 84391243.4 62357856.6 239439637.1 944260119.6 42220130.2 914992894.6 206963769 245485974.7 38853998.9 245076213.2 89846734.7 113995818.3 80331759.5 75568846.7 136598528.9 159349899.6 33555218.5 129905624.5 128606096.7 237496644.7 181270935.5 181.072_34.8 C07130;C07130;C07130;C07130;C07130;C07130;C07130;C07130;C07130;C07130;C07130;C07130;C07130;C07130;C07130;C07130;C07130;C07130;C07130;C07130;C07130;C07130;C07130;C07130;C07130;C07130;C07130;C07130;C07130;C07130;C07130;C07130;C07130;C07130;C07130;C07130;C07130;C07130;C07130;C07130;C07130;C07130;C07130;C07130 L-Fructose;L-arabino-Hexulose;17-Dimethylxanthine;Paraxanthine;D-Gulose;D-gulo-Hexose;1D-chiro-Inositol;124356-Cyclohexane-123456-hexol;()-Inositol;D-Fructose;D-arabino-Hex-2-ulopyranose;beta-D-Glucose;L-Sorbose;L-xylo-Hexulose;muco-Inositol;alpha-D-Galactose;D-Fructose;D-Sorbose;D-xylo-Hexulose;Theobromine;37-Dimethylxanthine;D-Psicose;D-ribo-Hex-2-ulose;D-ribo-2-Hexulose;D-ribo-2-Ketohexulose;D-erythro-Hexulose;D-Pseudofructose;D-Allulose;D-Altrulose;beta-D-Hamamelopyranose;beta-D-Hamamelose;alpha-D-Mannose;Theophylline;13-Dimethylxanthine;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-Fructose;beta-Fruit sugar;beta-D-arabino-Hexulose;beta-Levulose;Fructose;D-Talose;D-talo-Hexose;L-Galactose;Sorbose;xylo-Hexulose;D-Aldose;D-Aldose1;D-Aldose2;scyllo-Inositol;Scyllitol;L-Fuconate;beta-D-Galactose;D-Fuconate;2-Deoxy-D-gluconate;D-Glucose;Grape sugar;Dextrose;Glucose;D-Glucopyranose;D-Hamamelose;Hamamelose;alpha-D-Glucose;D-Allose;D-Altrose;D-altro-Hexose;D-Tagatose;lyxo-Hexulose;D-Galactose;D-Galactopyranose;Galactose;D-Idose;D-ido-Hexose;alpha-L-Sorbopyranose;beta-D-Mannose;L-Gulose;1L-chiro-Inositol;(-)-Inositol;D-Hexose;Hexose;D-Mannose;Mannose;Seminose;Carubinose;D-Fructose;Levulose;Fruit sugar;D-arabino-Hexulose;L-Rhamnonate;6-Deoxy-L-mannonic acid M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;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=ZFXYFBGIUFBOJW-UHFFFAOYSA-N;InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N;InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N;InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N;InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N;InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N;InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N;InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N;InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N;InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N;InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N;InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N;InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N;InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N;InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N;InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N;InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N;InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N;InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N;InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N;InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N;InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N;InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N;InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N;InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N;InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N;InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N;InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N;InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N;InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N;InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N;InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N;InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N;InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N;InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N;InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N;InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N;InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N;InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N;InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N;InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N;InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N;InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N;InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N 181.072 34.8 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;1;1;1 181.0857_18.3 2521888.6 392380.2 944405.8 369355.6 351256.4 3998860.3 752920.7 371595.1 784395.4 7053716 9925918.8 935719.4 4783862.1 7939797.7 5444901.6 288822.3 6027687 288448.4 1127086.6 3611049.9 5220878.2 7871480.7 482660 198820.1 430994.6 278863.4 201065.2 2738445.1 10496208.5 10604962.6 6280211 1295166.7 713959 3673821.3 8031375.7 817396.3 718937.1 182174 335840.7 3427222.3 503412.1 880060.7 4503311.8 1419251.7 7547391.7 3780010.8 902611.9 315643.9 357663.3 573392.9 1155731.7 2154335.2 569884.8 404757.4 5218104.5 8250003.8 380404.8 936825.6 6234407.2 636735.1 804225.2 777189.2 10804970.5 5931501.8 485243 3070074.3 8157666.6 2103386 7904853.3 7968873.9 584036.5 483205.9 2198389.4 5829805.7 399343.1 424797.8 570750.6 1915573.3 627965 8837399.3 466188.1 8881521.9 9127690.5 1358514.7 918930 6873328.4 353587.9 7931257.8 376631.3 4381477.2 267001.6 780535.1 379085.6 4376550 1322392.5 548621.7 432448 317280.6 852999.3 831342.9 604723.7 114328.8 196298.9 5616278.1 8109539.5 6438405.5 5009667.8 725982.5 735245.9 931661.2 7650870.1 1023171.2 8973296.5 633320.7 4453124.2 6566004.6 6375271.9 3572170 73861.3 3251863.1 475456.7 3371443.3 1508536.9 116268.5 11666106.6 6098290.1 128071.1 1162565.7 1270301.3 32793.1 169589.9 394590.3 2580222.3 511125.8 240160.1 519547.8 3581584.8 260708.6 4064505.2 105081.2 186261.8 6832044.4 497421.2 2870100 2978779.5 9593245.5 0 148085.2 5071197.5 1846267.5 1887534.2 248873.8 12292246 7531609.6 263071.1 350687.7 1463189.8 794203.7 230877.6 1971183.5 1078720.5 158144.3 919088.4 285606.7 11288867.6 224640 1574305.6 1281228.1 3069979 2400274.5 214019.3 7474030 629429.8 1659982.3 101790.5 4199254.8 948807.7 3150832.8 8889639.3 5148947.1 2417731.5 191502.1 1849454.2 1850917.2 3578403.6 3920311.5 2302886.3 6868797.2 5391453.3 258820.1 288680.5 3907584.2 10794748.4 5687138.9 3931908.2 2080480.4 224804.9 183305.2 962653.9 1650982.3 308522.1 282321.9 6412824.4 1484168.2 6754107.2 6788415.9 318179.5 3224971.6 2132090.7 1903794.9 716424.3 481349.9 11435810.6 488389.4 2539181.7 7470963.5 674721.4 888192 11832558.2 6184187.5 3226444.3 249802 368946.1 1152442.6 1832781.9 517798.1 2561099.4 2039786.8 619397.1 7327547.2 966846.6 8761077.7 10141907.4 571196.9 282764.2 4905123.3 6567474.2 312475.2 2178524.3 1633642 498256.3 456001 1968056.1 446088.5 293617.1 1527024.3 3564387.8 181.0857_18.3 C00590;C15475;C20343 Coniferyl alcohol;Coniferol;4-(3-Hydroxy-1-propenyl)-2-methoxyphenol;trans-Coniferyl alcohol;U 0521;Isopropylparaben;Isopropyl 4-hydroxybenzoate M+H;M+H;M+H Multiple InChIKey=JMFRWRFFLBVWSI-NSCUHMNNSA-N;NA;NA 181.0857 18.3 3;3;3 181.0859_226.3 597613.8 845242.7 906915.7 949805.2 264197.2 536335.2 799761 518077.4 751305.6 773232.8 978863.9 410461 680024.2 935693.8 490344 1087055.1 670611.1 370292.6 1055699.8 491465 1312091.1 946545.7 631896.1 866155.2 850285.2 653430.8 1060982.6 608593.4 1250729.2 1032678.1 721798.2 746151.2 647201.6 677251.3 1151470.9 1305003.4 1005927.7 984859.1 651461.1 1023840.9 1164696.9 786156.7 641782.4 792422.7 989279.9 1175558.7 404512.5 467743.3 514612.4 779797.5 759283.1 1033721.4 822237.9 320904 848672.1 837157.7 605303.5 419597 973938.8 670391.4 853559.9 1002422.8 663514.3 1190398.6 740243.8 497317.1 605751.6 704582 1162522.5 712788 805807.1 1231969.8 964656.4 1316158.8 814392.6 809657.9 650565.6 805371.3 880823.6 555629.2 767052.1 448702.8 923549.5 788761.4 500206.7 849754.4 531159.1 593490 733224.9 1165688.4 1064867.7 272490.1 1249930.8 976611.8 568835.3 409592.6 975600.8 696412.9 1117871.1 1154354.1 1099954.9 1165083.3 1385509.1 377720.9 586379.4 714662 452137.4 798000.2 631366.3 770038.2 717155.8 782320.1 995987.4 978825.7 747349.1 952671.8 606565.9 1126595.2 1312033.6 489853.8 822824.3 421314.1 701735 1083331.3 674555.3 751206.3 901997 553791.4 633832.3 673436.2 636241.6 658241 426849.5 1147319 729788.4 1324650.5 615329.2 573094 1061846.8 632704.8 755672.4 1032579.9 974809.1 1070972.2 584245.4 790486.5 1145424.2 920365.5 997060.8 1172344.8 804900.2 544811.4 835868.9 989332.2 564256 596748.4 884230.8 956286.8 956602.8 587274.3 538407.9 784011.2 916043.5 1272943.1 882030.1 416488.2 361050.4 1022427.9 637277.5 748097 890253.9 981093.6 964606 1501540.8 779414.3 956974.1 1026745.6 662375 511490.7 748375.5 673182.2 777283.5 1116197.1 593683.2 336688.6 318263.1 1100191 358690.8 843810.4 583451 341765.1 852783.2 809364.6 699140.2 1118442.5 880122.4 1092494 949795.4 822638.8 1127031.8 917232.9 1266594.5 368577.3 1109971.1 802316.1 727637.1 1017955.1 744220.1 305772 650984.2 588791.1 923769.7 864713.2 485814.2 949443.7 845893.3 543055.2 881299.8 1419737.8 831765.8 1317511.8 509003 896973.9 514641.5 920438.4 973290.9 834685 533032.3 636453.3 1099976 436417.7 1129909.5 1188101.4 571986.5 1010485.8 833430.9 969233.3 665452.7 806456.1 657236.7 706876.9 1131764.3 630230.8 714912.5 367707.4 1069612.9 866769.2 181.0859_226.3 C00590;C15475;C20343 Coniferyl alcohol;Coniferol;4-(3-Hydroxy-1-propenyl)-2-methoxyphenol;trans-Coniferyl alcohol;U 0521;Isopropylparaben;Isopropyl 4-hydroxybenzoate M+H;M+H;M+H Multiple InChIKey=JMFRWRFFLBVWSI-NSCUHMNNSA-N;NA;NA 181.0859 226.3 3;3;3 181.0972_28.5 2182330.6 1160878.9 1911135.9 459709.8 0 1051282.4 0 0 0 1026165.3 0 0 385824.6 1403347 423806.1 0 0 0 101106.1 0 109894.4 2251846.5 642246.9 695793.5 0 772672 584973.9 0 0 580369.9 0 1290047 0 0 0 0 786979.9 0 0 1922426.7 0 202297.8 1450452.9 0 1174470.6 0 0 0 796757.7 2315180.1 1164997.6 1337666.1 1296680.1 654381.2 1050484.4 975740.9 0 0 3069468.9 351094.6 125806.6 0 543413 1508972.7 0 0 2962297.6 0 1038501.3 0 0 0 0 0 879119.4 0 324108.9 1042492.8 437256.1 0 969488.1 0 0 0 722824.4 1127936.7 715017.3 344160.3 190935.9 406348.3 1076719.5 1196592.1 713958.3 0 427865.6 953740.5 1277719.1 520228.3 2246862.8 946469.2 701654.8 1080615.8 1297683.6 2889289.6 715931.5 0 0 359859.9 0 0 583295 718580.9 187550 0 387717.5 877823.1 1128013.2 1601353.7 920653.5 1449448.4 0 1391194.7 0 1192318.1 0 0 1240454.6 0 602946.6 0 1068033 1292987.4 86444.8 1155201.7 500086 0 0 129225.8 77352.3 85099.6 797228.7 878689.9 86965.8 0 1670631.6 0 2953476.3 1749307.5 2006718.1 1523468.9 521255.6 500827.6 1270085 430290.7 377392.7 0 0 1228029.1 693431.6 292190.8 670244 894181.6 638603.5 624010.6 1073741.1 0 494715.2 1153005.4 1078126.3 0 0 421477.2 591783.1 979564.4 520265.6 985165 1405132.8 1384336.2 0 1141920.1 807923.9 1179546.1 1525054.1 1062323.6 702994.8 695783.2 1185312.3 1063344.4 0 0 2058241.3 1243455.9 623168.7 1176650.4 1052481.3 1719916.5 1482362.7 4995709.2 997177.1 1170363.7 479698.9 1813766.1 0 3128121.4 2041694.8 0 0 0 1801909.3 0 1023391.1 502719.6 0 0 224379.2 0 339365.8 0 540321.2 535594 0 1309245.5 824592.9 695066.8 1720063.5 0 1394104.6 1400170.3 1024664.8 1282025.1 0 2052529 1182351.7 683684.5 0 475319.9 304433.4 252890.2 631529 0 690562.5 0 0 518142.8 502093.1 743242.2 1033784 181.0972_28.5 C05636;C05638;C12033;C19415 3-Hydroxykynurenamine;5-Hydroxykynurenamine;4-Aminophenylalanine;p-Aminophenylalanine;Dulcin;p-Ethoxyphenylurea M+H;M+H;M+H;M+H Multiple NA;InChIKey=JANBBPTXDKFOQR-UHFFFAOYSA-N;NA;InChIKey=GGLIEWRLXDLBBF-UHFFFAOYSA-N 181.0972 28.5 3;3;3;3 181.1013_24.9 0 0 0 0 0 0 1684590.7 0 0 0 2816306.8 1048747.8 0 0 1499325.2 0 0 0 0 0 0 1763716.3 952002.6 6961256.3 0 0 0 1099605.7 0 2367624.2 0 0 0 946073.1 0 1145450.3 1757891.4 1158421.1 1514226.4 0 0 0 0 0 0 1425040.4 0 0 0 0 0 0 0 0 0 0 677513.4 2080595.1 1268457.4 1039838.5 0 2840492.5 879388.7 1233427.4 3093631.5 0 0 1664517.9 831177.2 3569745.2 6910608.4 1345175.8 0 0 0 0 1465907.6 0 0 0 1203961.4 0 0 0 628229.9 0 0 613777.1 0 0 3816883.3 0 2030623 1057513.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1917728.1 0 0 0 0 1018730.8 0 3471955.5 0 0 0 0 0 0 0 0 0 1761167 0 0 3469869.7 0 0 0 0 2058494.5 1289262.1 0 185658.7 321976.1 2415363.9 0 0 1571230.6 0 0 0 0 0 0 0 0 0 1607028.1 0 0 0 0 0 0 0 0 1001981.3 0 2027571.8 0 0 0 1973137.6 0 2647664.6 3442874.3 278991.3 0 0 1564360.9 0 2567677.7 0 0 0 0 0 0 0 0 0 0 98618.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2366314.6 0 0 0 4138103.8 0 1188846.6 0 0 0 0 0 3545195.1 0 3781583.8 0 0 0 0 0 0 0 0 1054537.9 0 0 0 0 0 1268732.3 287943.2 0 0 0 729163 2710012.7 0 0 0 0 0 0 0 0 181.1013_24.9 C03001;C07424;C14340 N-Benzoyl-D-arginine;Pentoxifylline;4-Phenethylphenol;4-(2-Phenylethyl)phenol M+2ACN+2H;M+2ACN+2H;M+H-H2O Multiple NA;InChIKey=BYPFEZZEUUWMEJ-UHFFFAOYSA-N;NA 181.1013 24.9 4;4;4 181.1223_189 2468366.8 2302368.1 2084368.5 1832048.7 1753984.1 2538249.3 1542141.9 929601.1 1612930.3 1643290.4 1866637.8 1712857.5 1935039.9 1911816.6 1534445.2 1577600 978890.2 1833253.4 1890583.4 1079312.9 1042972 1469213.7 891208.6 917773.7 1261796.1 1292750.8 1980553.1 2372276 1705358.9 2134619.6 1313288.8 1755481.7 1281807 1647341.2 2111543.6 1903345.6 1958489.3 1618096.6 1354873.4 1945423.7 1233542.3 2163471.5 1752394.9 2163033.3 1555859 657739.5 1382649.6 2055944.3 1542813.3 1485982.6 1625687.4 1932524.3 1336629.3 1275645 1559618.1 1103126.2 1057162 1794678.6 1622343 1706785.7 1332010.3 1999157.2 1952906.9 1758587.1 1549343.5 1362511.5 1211948.5 1447758 1916679.2 1800047.5 1965241.4 2003849.2 1924344.8 2273285.4 1744661.4 700496.6 1938896.8 1997184.5 932954.2 1742590.8 1971677.5 1953974.9 1768971 1673307.1 1196789.8 1655625.5 1868412 1701101.1 1452064.8 1699187.6 2013934 2572883.3 1538696.4 1059299.3 1456340.5 1870320.3 923242.6 2583509.3 826107.4 2405053.7 1964628.8 2903648 1618532.8 1438766.7 1962725.9 1494037.2 1768725.4 1233643.4 1474888.9 1863250.3 1561820.9 1403848.6 1851311.9 1603163 1412935.8 1899801.9 2040115.2 881280.2 1043202 1364072.7 1382109.2 1907598.6 1155345.3 2330492.9 1733422.4 1419646.4 1800825 1249326.5 2353726.4 1762408.5 1898967.5 1731892.6 1602429.2 1344167.4 1243341.7 1815347.9 1592338.6 1255423.5 1690266.4 1437746.6 722948.1 1673720.9 2008077.3 1809633 744486.4 2263134.3 1980599.4 2682601.1 1720116.8 1661396 1716143.5 1728276.6 1874966.9 1395255.6 1903714.1 1912966.7 1635302.2 1764408.9 1570417.3 1185756.2 1075962.3 1261427.9 2141155.2 1399445 1634005.1 1688053.9 1761621.2 1201723.7 1883317.1 1703112.6 664096.4 2040055.9 1110757.5 952922.8 1913448.2 1585938.3 1617153.9 2434766.5 762819.5 1298754.3 2092270.3 1532250.7 1796804.4 2035053.1 1323453.2 2077100.5 1188874 2166942.9 717075.3 1341893.7 2282196.8 1506339 1756664.5 2243198.6 2027005.8 1748879.7 2079847.1 2123395.2 2215803.4 1718314.4 2165217.2 2288822.7 1641253.1 1561556.6 1417479.4 1556896.6 1507655.7 1894334.9 1415810.5 1532226.3 1101028 1619807.7 1609175.2 1430594.8 1950866.6 1243232.8 1679174.7 1688201 2153134.6 661328.6 1011456.2 1436680.3 1770822.9 2403472.9 1514802 1011846.6 1981490 1202513.2 1956541.9 1782528.9 1673348.4 2123794.2 1667900.1 1797851.8 1321963 1401478.7 1098451.3 819006.6 1105773.3 1388896.9 1536335.8 1855054 2087964.6 2271864.6 2184591.2 2791701.6 1660356.8 181.1223_189 C03929 3-tert-Butyl-5-methylcatechol M+H Multiple NA 181.1223 189 3 181.1223_22.5 1947778.4 2488390.5 1258484.9 1296898.3 2014820.1 1754210.1 1980066 2013776.6 2601310.9 2613808.4 9329259.3 1880444.3 1427272.1 1228313.2 2030164.3 1968068.9 1636834.5 1426207.2 3176568.3 1858499.1 2117196.8 1411027.2 2579602.3 2595822.4 1428947.5 1141681.4 1112238 4320269.4 2000805.4 9657328.1 1499729.6 2541044.7 3978866.6 1301580 1012290.7 3242652.3 3102450.5 1750345.2 2075289.9 1161477.9 2018486 2361312.4 1903603.1 2205913.6 2128746.6 2531536.1 2725656.8 1720150 1262072.6 1184174.4 1336206.8 1689133.6 328901 374224.9 1934438.3 2434908.9 337051.5 1876882.7 939788.3 1928848.2 2471881.7 5014110.5 1087296.2 2115633.7 374196 3151166.5 2549666.3 2006001.5 3401528.3 1492475.1 5603177.8 1324837 1255753.9 3068282.2 649821.5 774657.4 853286.6 1066492.2 2996843.2 3000231.1 4859769.6 3231905.9 1017695.8 1961417.6 2918948.5 2448232.4 2187068.8 1320043.2 1437809.2 4672459 1386079 5832346.1 4053559.2 3361599.3 3111877.6 2131781.9 4519588.1 484562.7 134976.6 1037325.3 364577.7 587087.9 571266.4 2345276.5 2581231.7 1994415.9 1544079 1426756.9 2437284.5 1086310.3 274538 3617519 2381396.9 3011524.2 7043115.5 1251975.7 4796321.6 4370174.3 1865516.5 2301638.3 1587639.1 5945598.7 2909940.7 473428.1 1539873.2 4523914.2 1219117.9 2260466.1 4507790.6 1706009.8 1354436.1 4255098.6 3447430.7 2179862.1 1608620.3 3322264 273271.4 566472.5 3877168.2 2615147 2125767.2 194008.3 2499346.7 1510070 3157955 4274510.7 466293.4 379288.5 1869494.5 1756956.1 555387.2 660999.3 4180215.4 3686948.5 2044105.8 2057443.7 2507455.7 2463956.7 3821456.2 1816801.7 1366274.7 1950824.2 2536865 2874935.6 8333190.9 2061186.5 1834929.4 1599046.4 6123534.2 2241168.5 2217218.3 2270223.4 1562577.3 484142.4 486367.9 5589508.7 4108595.9 819572.2 1776315.1 1520391.6 4590014.7 586259.2 1440387.2 985285.4 3912550 2243806.2 533899.7 2970069.8 746930.4 1861704.9 2346315.8 2328289.2 3443029.3 1268529.1 1193962.1 2404336.5 698705.7 781340.9 1099622.8 4518299.2 589832.6 56517.3 868788.8 3496148.1 1869632.8 1479919.3 4274080.4 1348925.7 1805087.3 3512657 2235509.8 2516369 3668850 1962890 2624009.4 1934415.6 797829.1 1048312.4 1161819.1 1328745.4 1327291.6 2665968.5 694451.8 761769.4 3914046.7 1988430.8 7698413.8 2979818 2332103.2 3710145.8 2821230.2 6408866.8 2231164.3 2738177.9 904595.1 2201727 1722794 1269239.5 5512401.3 1984966.3 1324257.9 1370534.6 1722481 639326.5 650025.2 3567739.2 640190.9 181.1223_22.5 C03929 3-tert-Butyl-5-methylcatechol M+H Multiple NA 181.1223 22.5 3 181.1587_222 1890984.7 1495828.2 1133030 1145530.4 1956554.2 1266365.3 1357780.7 569961.4 1428156.9 1063015.2 989464.9 1582461.5 1409433.8 847821.1 1246105.5 640113.3 912024.1 583239.5 1010369.7 1254248.6 753637.1 933567.1 407583.9 1153776.8 783973.7 1212122.4 1199613.3 1294766.4 820821.8 1133348.9 1182432 372622.4 544716.2 589548.8 1523192.5 1242000.5 606342.5 952809.1 966545.1 1207795.7 1035452.7 953300.8 1068434.7 786162.7 1015230.7 1156713.8 984973 653358.7 1891046.5 814553.3 1036258.9 924813.9 1135321.7 1448686.7 1523651.5 712521.5 1012328.1 1140982 1450229.6 1292622.9 1028880.1 688907 1455815.5 962272.7 715001.9 1093857.6 1294412.7 1104843.7 706464.8 1075654.8 663689.9 1052622.6 953722.3 1322909.4 1447512.7 1060861.9 1113273 637672.1 1640637.6 1264484.4 1138582.8 1109921.5 858435.9 493667.3 1355793.2 1246543.7 1889756.4 496936.2 689222.8 1001672.9 1118295.5 421796.5 854205.5 1026196.8 265472.6 802643.4 805439.2 1761956.2 992229.3 1646116.4 1790463.5 1314628.9 1148363.3 1288023.4 1330746 873916.3 1515074 541660.9 1358134.3 1008623.3 336955.1 1092083.1 1333380.2 1477270.2 1243978.2 640033.4 1086412.7 951172.7 951580.9 924853 982701.9 367214.8 1144793.8 2199051.6 704062.3 1306621.1 832821.7 1054623.8 732810.9 868064.9 295635.3 1063821.2 1251303.7 1161472.6 1045578.5 551674.7 1261298.6 1164765.2 796540.3 704370.8 936594.2 1072616.2 1377037.1 1360270.5 957023.1 1231564 915052.4 1510256.3 988569 1004841.4 1391129.5 1089144.5 828531.1 315079 1454301.7 825268.6 1294990.2 834038.2 1171972 480463.9 810927.3 548224.8 602328.5 1285623.2 1495095.8 939833.3 876715.6 1007791.9 1171648.3 586610.8 925107.3 1261890.8 642824.1 1220092.1 1194352 992491.9 1057574.2 873313.9 737422.8 1169700 630973.8 634658.8 461158.2 1145469.9 1782369.9 1243286.4 1426054.3 1537320.2 1301660.3 1333152.9 676245.1 1288830.9 699190.2 1278946.4 1847043.5 1021945.7 1518090.8 1799112.2 1314633.5 1189626.9 858443.4 1476360.6 898841 964055.8 871553.7 945298.3 1080536 814699.8 517218.4 713999.1 865288.6 1167358.1 893754 1086789.1 489945 897263.2 777799 923545.2 951649.7 1230846.6 927973.7 1010861.4 1133382.8 1831777.5 1678126.5 917758.5 1640382 2222349.9 916830.1 1574172.1 1046041 778419 1248503 1205471.3 883305.9 1053786.6 707427.1 891811 770738.6 982578.7 658396.3 873079.3 596635.7 1733051.5 1595019.4 1636550.1 1103223.8 181.1587_222 C08375 (3Z6Z9Z)-369-Dodecatrien-1-ol;(ZZZ)-369-Dodecatrien-1-ol M+H Multiple NA 181.1587 222 3 181.1587_24.2 502327.4 2793141.8 171584.6 122767.1 4896042.8 5436044.7 2538686.5 1741684.6 2743383.6 5174979 2468473.8 3103200.9 1631190.9 2234642.5 2183864.9 2102427.5 1244949.3 4667537.1 3891379.2 2692115.2 3680944.5 2743535.4 2540184.8 2325965.6 2841826.9 79863.5 116573.9 1914349.5 4099567.6 2541690.6 2922480.5 2950453.6 1284867.1 2790266.9 1214964.2 1438253.2 2392560.1 1365863.5 3289522.7 2210499.3 2348434.1 3891814.4 4958885.6 2295965.1 3624134.7 4400073.9 2451632.6 3143170.9 96451.6 138134.5 253025.1 537232.6 382997.8 375756.6 2189169.1 2862694.2 3757919.7 4739952.1 2654031.1 3804250.8 1239742.1 2869317.4 2455950.6 2468259.2 814879.1 3223775.7 2043782.1 2338517.2 3326416 3017335.8 4314473.8 3278062.1 2636287.8 1655670.7 207707.8 315007.6 1183344.5 2463465.5 5308782.3 2860299.4 2832962.1 2345749.3 2503306.2 1759349.1 2894551.9 1758507.1 2640066 2061939.3 4037258.7 1656765.5 1430079.8 2909787.6 4796095.6 857067.3 1667555.3 4277611.7 5676465.4 320367.8 270547.2 393120.4 194007.2 157169.5 146023 2209495.7 5184312.9 2919203.4 2019632.4 1775832.1 4798238 4065401.3 2203822.3 3241851.4 3254668.8 1988002.9 3289887.7 941432.8 3376732.4 1049340 3177110.6 4410798.4 1118702.6 4301555.7 3420237.2 159290.9 3364597.4 2752235.5 2428235.1 2851700.6 2702991.6 1214246.3 1698251.7 4343821.3 3192309 4358576.3 2923899.8 3179963.4 1445500.5 411996 4175868.5 3327983.2 2284728.5 1988970.1 861846 699404.6 3200028.5 3226059.1 1987376.3 244672.4 279958.2 765137.6 559948.5 702805.4 4891484.4 1300763.2 1371823.1 2322429.3 1836703.3 1363557.3 2416499.1 2943510.1 2963653.7 2494231.7 2414198.1 2951313.6 1802552.7 2717122.5 1730743.6 2025969.4 6832229.2 2072927.2 2667653.4 2577285.8 2224665.5 630243.4 578814 3767360 4240262.9 2345370.5 2920352.1 3078453.1 6968060.4 1188059.3 2879683.5 2590335.3 1633651.6 1702838.8 2393135.6 1515780.3 1752899.7 2764727.2 2821101.7 2300314.8 5682497.2 2971304 3167248 1450202.6 582881.3 855346.7 626081.3 851544.6 245800.4 391744.1 2005146.1 6563589.1 3272718.4 2912675.4 3929207.4 1988487.9 2054741.6 2747573.5 3150155.1 3251702.4 4308834.3 2331233.8 2503753.2 1993273.8 4515868.6 1539983 3023862.1 4931418.8 3020162.5 2954582.8 309446.8 421545.7 5310778.5 3552412.2 2639050.9 2542639.4 2147961.1 3500929.9 2216205.6 3960770.9 1428961 2439305 585477.3 1580359.1 2169501.7 2923385 2549238.8 3602002.6 986232.2 3366863.9 1593283.6 929238.8 366406.6 411791.4 1003170 181.1587_24.2 C08375 (3Z6Z9Z)-369-Dodecatrien-1-ol;(ZZZ)-369-Dodecatrien-1-ol M+H Multiple NA 181.1587 24.2 3 181.5031_287.3 1713139.6 2933456 2829475.3 2158644.5 1928950.1 2184566 2771462.8 1722005 2362791.5 2350585 2590273 1811706.7 1248635.4 2026090.8 1787822.6 2099869.9 2007277.7 1995576 1450905.5 2364761.3 2348436.1 1766037.6 2188894.9 2536290.8 2700792.4 2279987.5 1633379.5 1613606.9 1924223 1679013.1 2111385.9 1783104.4 2305685.5 1752179 2101942.4 2864697.2 2690691.7 1946905.6 2251171.4 1611459.4 2276831.7 2143042.7 2268515.6 2064979.1 2624226.7 2208317.7 2349050.2 2465600.4 2375733.8 1757637.9 1488841.5 1580849.8 0 0 1981606.1 1872693 2147360 2659203.1 2023930.5 1662346.4 2482176 1552494.8 1805840.1 2484551.7 2340074.5 2426090.5 2586283.4 3110442.6 2356855 2520628.9 2233840.8 1938997.3 2269981.4 2276661.6 2077201.4 1674105.4 1602171.6 1653814.9 2120817.4 2311420.1 2406660 2330354.4 1896470.8 2320030.3 1989727.1 2253512.2 2485647.5 2496332.9 2409380.7 2116663.2 2374665.6 2028785.1 2811036.6 1859570.3 2597324.3 2311662.5 1619402.8 1296693 1521269.7 1406526.5 1195843.5 726997.6 1358594.2 1710353.6 1696833.3 2334212.8 2126950 1896728.1 2477012.9 1995534.1 2216383.2 2101866.2 2296799.8 2332958.3 2134842.9 2588029.5 2326508 2423274.4 2333861.1 2381309.2 2558116.8 1944509.1 2157239.2 1783519.6 2153489.1 1594261.9 1911067.4 2604839 2184663.9 2432871 2527754.6 2510701.8 2317919.4 2185740.3 2154286.5 2470487 2231302.9 2190863.5 2542733 2498095.7 1307883.2 2391505.5 2402548.5 2376736.2 2314372.5 2356442.9 1460851.3 1680601.1 0 1386725.8 1937085.7 2290257.4 1663561.3 2649804.7 1895355.3 2443126.8 2533635.7 2056224.4 2678167 2187634.8 1791231.9 2074541.4 2442125.4 2645180.7 2656322 1551683.6 1996857.1 2409652.8 2402483.1 1798239.2 2140903.4 1998231.7 2479184.2 1606312 2490411.8 1975739.3 2363146.8 2216929.8 2340194.3 1970133.3 2279329.2 2341074.6 2396696.6 2130827.1 2115198.1 1897240.9 1995245.7 2307910 2053815.7 1520433.1 2293535.7 1945088.9 2330856.8 2011247.9 1747538.3 2656812.6 1949045.1 739964.8 958380.2 2089723.1 2330206.6 1699278.2 2649614.3 1660248.4 2517039.5 1304939.4 1709295.2 1767356.4 2524568.8 2320645.2 1825957.8 1897050.7 2685306.4 2314990.9 1682680.7 1554992.3 1659850.4 1212698.8 1502366.2 2626087.1 2372864.5 1937662.3 2579016.1 1504868.9 1805312.9 1408764.6 1730157.7 2005769.8 1322932.3 1947911.8 2145496.7 2318784.6 2241570.7 1588345.1 1910691.2 2134267.6 1761728.3 2206469.5 2200981.6 1918410.6 1565839.9 1868070.9 2080222.9 1931433.3 1989675.9 2656009.7 2136300.6 181.5031_287.3 C11323 Chromotropic acid;45-Dihydroxynaphthalene-27-disulfonic acid M+ACN+2H Unique NA 181.5031 287.3 4 181.5209_202 1206253.1 0 0 0 2916303.1 0 1059218.8 1007259.1 0 980602.2 0 0 1954139.5 1131444.2 1359651.9 0 1293753.8 1326062.8 0 1490595.3 1314882 1162653.8 1224158.2 0 1697861.7 0 0 0 1454811.9 0 1285784.9 1217560 0 606720.1 1377574.4 0 0 1172064 0 960562.6 1127852.8 0 792467.2 2583732.7 2766659.4 2440239 3633738.1 2388114.6 0 0 2894050.7 3390812.6 3262440.6 3371213.5 1606366.1 1383468 1297369.2 1206554.6 1474647.1 1225349.2 1612482.5 0 2173722.1 1382043.5 1883838.5 1953069 1476943.4 1299204.7 2218649.5 2642265.6 0 1089238.4 1364292 2007610.8 2637536.3 2658323.4 1492084.7 2692332.1 1656582.4 2244188.7 606006.5 3265323.3 3733573.9 1023751.5 1460734.7 1650205 1288361.4 1542163.3 1258813.7 828941.7 1204196 0 1107316 1326860.8 942063.2 1425311.7 1070478.5 1051256.1 1181033.2 2547982.6 2563291.3 1348306.3 1239733.9 1303715.3 2566987 2095583.9 2337004.1 1718131.1 1325983.2 2190696.2 1818503.7 1688403.9 1792253.1 2151510.2 904077 1821991.2 0 0 1346453.2 1243147.3 1161971.5 0 1075670.2 1138195.7 1588824.3 1162403.8 2337483.8 1367388.7 0 1606995.5 957618.9 0 1665305 1152477.4 1112106 0 1184963.1 0 1044469 1548066.1 1099191.2 923611.8 1522061.6 1123857.5 1328763.5 781823.1 2114887.4 2132522.8 5588626.1 1375178.1 3326676.6 0 0 0 1316342.3 0 0 0 0 2294587.7 904145.6 0 0 0 0 1710486.6 0 1075382.6 0 1390480.6 0 1600124.6 1043344.7 2955493.7 0 0 0 2235158.5 1141953 2734349.7 190085.5 1354922.8 0 2235913.5 1724644.8 1933268.8 1856504.9 1257627.9 3253336.3 1806272 788154.1 2613764 1656908 1719290 1299295.2 1427699 1088365.1 635955.3 1997945.3 1765026.7 1185814.6 961386.7 2940118.8 1132836.3 2648393.6 2934045.5 2263753.3 2023447 2030101.5 160800 2072632.1 1666618.5 1874175.2 2791580.5 2757245.4 3271176 2426614.2 2130135.1 1282558.4 1948407.8 2611524 2264998.6 1503839.6 1455112.3 2443480.5 2194860 518588.6 2199229.6 1628720.7 1576771.3 1769550.4 1528536.7 970706.4 1265614.5 0 1170600 925574.3 1642093.1 0 1013195.7 1424856.9 751787.8 1321956.7 0 199107.2 727537.3 297512 181.5209_202 - - - - - 181.5209 202 4 181.5283_292.4 0 0 0 928990.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4953906 8729270.1 5502557.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2107960 5036672.9 16187577.4 3509170.4 3671957 1724412.7 13006972.2 3764112.9 2020540.8 3296924.4 1979505.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5507212 1835663.8 14886474.2 3169804.1 1830490.2 2723420.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6644369.1 20487079.9 10861485 4508891 14097825.8 20162666.6 4991224.6 1718916.9 0 932765.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7911960.1 3372861.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8810985.3 9298465.6 4092215.6 15930178.1 9393994.6 3177849.8 1386593.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10284139 2856762.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11792965.4 12200561.1 18032665 19742079.3 11946243.8 15057443.8 8369249.7 1738090.9 1469968.5 1297547 1712354.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9945469.2 7997015 11697861.2 1540689.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1901438.6 3950179.9 6362099.8 2405801.6 181.5283_292.4 C11043 Methoxychlor M+H+NH4 Unique NA 181.5283 292.4 4 181.5363_89.7 1445132.3 1060422.3 334510.5 385658.6 691738 1003654.9 1592298.6 918115.5 1197465.2 1337895.6 1336042 1156606.6 896439.2 1034126.9 866714.3 761524.6 1178841.8 626408.9 909327.9 1104113 872541.7 1047738.4 1331460.9 1007283.9 1240024.4 718418.8 79216.5 666485.8 716974.6 759096.9 961772.4 620578.7 679661.1 601264.3 561633.8 774304.3 660856.5 712902.9 542930.1 560529.7 565488.1 635946.3 583026 967582.9 933653.9 783537.3 533435.7 351769 598010.9 523677.4 0 0 0 0 0 438448.4 639478.7 579858.7 860338.1 985269.9 1004400.2 888350.4 1070343.6 775315.4 1184740.9 675664.8 1085274.5 998363.2 529863.9 862682.8 716068.4 797054.9 800456.8 960659.8 0 0 2340550 621601.2 712772.6 896879.9 687581.6 1001473.2 867783.5 780021.9 653700.6 767249.5 410460.3 719530.8 585344.1 724194.2 737192.1 429565.6 513468.2 639467.3 673881.4 760768.5 1006931.2 954576 0 0 0 0 0 0 629115.8 505779.1 734528.5 867089.3 689478.7 776524.5 1247927.2 1171827.3 1149973 749316.3 934778.1 638464.5 842036 942901.5 1252098.4 627395.8 802424.3 792215.3 455558.5 0 0 314993.4 891455 838672.6 986172.4 832171.3 781660.4 620070.5 667386.9 680202.1 420252.7 981471.8 892918.8 0 435009.4 863622.1 562840.9 0 465891.8 806296.8 329261.7 1064579.3 0 0 0 0 0 0 671349.6 823824.1 0 581878.1 541484.2 1055539.2 445329.2 0 766485.3 764494.5 720366.5 556483.6 631277.9 727157.2 0 0 779637.1 785459.2 882372.1 811732.7 1347375.8 0 345064 604203.1 559815.3 1006323.2 1287333.1 916144.1 667237.3 613885.1 666368.9 334308.1 1216347.3 477886.5 951213.3 0 1137833 606489.1 469245.3 808207.2 472110.7 832631.4 871541.3 960904.6 0 0 0 0 0 2685500.5 0 723769.3 761909.6 730226.9 738001.5 893332.9 814172.7 693804.6 635533.2 897710.1 707043.9 987181 689108.6 787454.6 767395.1 767873.5 663686.6 649721.5 0 813058.5 0 0 708054.1 0 694429.7 774495.8 804360.5 726608.6 634486 693021 637900.8 657271.2 0 635401.7 691556.7 716320.3 684133.4 704061.1 679290 535261.8 636720 570224.8 580693.4 0 677742.4 181.5363_89.7 C14429 Phenthoate;Fenthoate M+ACN+2H Unique NA 181.5363 89.7 4 181.9301_56.1 31699773.4 15278435.4 15646678.8 14047756.1 16742184.4 17968832.4 18519226.7 17413305.6 17829882.2 17825939.5 18042035.7 17479790.5 17669690.1 17556398.7 17980975 17666299 17058225.2 18170918.4 18477698.4 17482400.2 17758968.8 17789543.6 17812425.4 18297601.8 18123195.5 14811267 14617345.6 17424840.3 19377690.4 19342099.8 18164391.2 17753992.8 18338384.8 17069879.2 20454816.8 17518131.6 16718511.3 17926113.5 16855007 16420103.3 18958676.1 17571763.4 17210113.2 16417965.7 16621073.3 19093843.1 17136021 15598948.1 14308112.8 14481837.4 13045469.6 15422027.6 16580899.3 17173879.8 19103836.3 19709581.2 18170568.5 18096582.8 20510124.9 17975679.9 21369745.2 21241460.8 20151316.3 17872522.7 19329014.2 22243042.4 19623085.3 18009168 20025939.3 20340371.3 18403577.7 17144679.4 16402355.4 19439616.3 14417676.7 15011619.3 17973257.8 17370942.1 16344486.8 17795797 18882283.4 20766775 23349195.2 15910258.3 18417088 15996924.4 16169137.7 17278524.3 17305470.8 15569773 17722932.1 15877899.1 13955943.1 17607456.9 16859591.2 16922191.1 16030773.2 12553440.9 12139142.3 11475262.8 14283694.7 13687733.4 13608689.3 17981505.5 18067468.1 17869340.7 18900184.3 16689288.5 17174553.6 18243787.5 19103613.4 17616847.4 17519937 17429255.6 18243078.8 16494367.6 18140140.8 16755075.8 17404474.1 17151808.5 16076646.6 19167981.9 15523759.6 13891706.2 18238042.8 15604373.8 29901145.9 16172060.7 15676246.3 16018494.6 16298426 16162525.9 19323522 17686847.6 16074357.2 19030540.1 16438650.4 0 16283364.1 17031291.9 17313466.6 17326189.6 17349980.2 15313657.3 18650933.3 21429547.8 17589781.2 18191987.4 15444285 13420570.1 18191737.8 8697234.7 16013693.2 15715171.5 17364212.4 17610494.1 15976982.7 15508787 14155781.1 19338172.4 17282114.2 16023133.7 18591716.7 17330852.8 20263420.6 23061689 18578091.4 17378825.7 19634366.6 19405763.8 19614326.4 19647943.3 19061879.6 16244479.3 10762521.1 19116179.9 18586117 18539067.1 17613949.8 19103064.9 19395341 17121481.9 15272888.1 17527387.2 17611874 16374165.7 18305179.1 16929869 17976594.7 17456378.6 16721260.4 17872656.1 16524151.2 16606797.2 18271693.9 18466846.5 19270854.5 19045868 12014893.5 13785228.3 13518085.9 13658398.9 19267089.2 22120194 20895040 19844248.8 20138040.6 20287207 19344751.7 18135393.8 19376794.2 18905974.6 18023571.2 19385585.8 17802733.7 19833313.4 18046684.8 17729552.5 15838631.5 18726458.2 18470093 18265484.7 15279949.3 13492949 18920101 19837265.5 19647058.3 18457007.7 16749217.3 17699324.2 18407122.5 14460777.4 16515808.9 16779650.6 0 15534509 17477655.7 17795964.3 18028841.4 17750815 18006641.3 17006293.3 17029609.2 12316371.6 12959520.9 10320013 17441927.1 181.9301_56.1 C13827 Chloroform M+ACN+Na Unique InChIKey=HEDRZPFGACZZDS-UHFFFAOYSA-N 181.9301 56.1 4 181.9778_296.9 12018380.3 11741420.5 8192221.4 7842959.5 8690374 16799033.9 9952072.5 10463773.1 14653239.2 15952615.7 15281022.6 10061636.5 7875911.7 10602188.8 13629395.7 10121063.4 10263838.9 17383726.4 12107092.1 9968955.2 9945050 10539188.2 10157697.1 12465188.8 10968577.8 6388858.6 6357388.7 10608162.1 15455719.9 9846280.7 10122951.4 10339102.5 10178039 9698865.9 12747183.1 10406596 10301541.1 9535364.5 10064570 12565437.5 10214773 9868759.6 9776664.5 9723294.2 10327706.1 9909061.8 9852437.5 10139600 7497531.7 6794615.9 6007346.4 8838210.9 11876729.8 7955551.7 7103324.1 8886149 10242917 10531902.4 9426695.2 12718811.2 11993456.1 10553752.4 16293961.9 12469093 9680111.8 13266108.8 10056378.2 17613380.9 11075392.1 9790620.2 11678808.6 10535250 11866591.2 13320368.1 14922096.1 5235481.2 7667529.8 8566914.7 9440822.2 11435120.6 10179862.9 9891593.8 10033346.6 10365126.3 10484977.2 11103132.9 10352042.6 11720705.9 9813001.4 10190006.9 13321567.9 10137234.9 9379461.3 9437189.4 9379495.8 9986276 12961558.8 6825599.5 5560919.5 4196697.1 3624781.9 6843689.9 4919821.7 8905873 9540860.9 8641893.4 9576833 8947072.8 9455508.6 10547461.6 13715787.6 10792171.3 14186165.6 11634527.4 10362380.8 10488409.6 10265896.6 10197460.7 13128392.5 10256795.3 9731052.3 10306282 13730226.6 6829360.2 8150764.3 12015225.6 9620803.6 10093162.2 10775868 12174888.9 10581098.4 10526438.7 10912167.9 10984252.1 10357003.3 9521679.7 10224606.1 15754052.6 14552837.4 11172213.6 11588300.4 10742762.4 11175034.7 10319868.7 10543352.7 13996972.7 12272206.4 7858850.5 4514720.7 6880982.8 9752865 7798646.6 15079289.9 10587519.4 17488584.7 10631521.6 13708781.4 10715426.9 16684908 10994618.4 11141515.6 10808451 15809224.5 9964795 9875835.4 11957720.6 12227074.3 10576777.2 10716519.5 6195718.5 9728034.6 10946339.2 14966097.7 10537562.6 8439636.6 9251758.3 8603767.2 10697799.7 9191325.2 9088803.4 9194392.8 9414553.8 8727979.3 9781965.5 9099631.7 7942016.9 7770674.2 11203605.7 10407154.6 11400273.3 8378385.3 8475217.3 8366905.4 9462702.6 8450527.2 9205488.8 7639560.4 7542652.9 6601293.8 14941138.9 7590948.2 7984930.8 10069358.2 15647520 11147928.8 10287045.6 11723041.1 11678032.7 12514535.4 10562294.2 10763741.4 10521643.8 19427046.1 10486527.3 7644835.3 10112497.4 10702854.2 10216038.2 9842740.2 10371811.6 9724541.9 10859048.5 7392454.7 7137716.5 8636166.7 8977638.7 8571430.3 8675860.2 8909854.8 8941528.9 8592018.2 9184533.4 8618342.3 7035868.9 8610751.9 10609798 9522145.3 8793848.5 8580036.7 8941400.5 8522291 11137890.7 8290437.8 7546871.4 8289527.5 7336526.7 8282345.7 181.9778_296.9 C07294 Methylarsonate;Methylarsonic acid;MAA M+ACN+H Unique InChIKey=QYPPRTNMGCREIM-UHFFFAOYSA-N 181.9778 296.9 4 181.9779_113.2 974406.5 1071761 1935720 2341556.8 778553.8 737082.9 1735835 2238922.9 1623745.6 1021647.1 1273679 1712036.4 1030170 926587.5 875792.5 1255399.5 738779.3 1070183.2 2815633.9 1170722.3 1328114 504253.8 787399.1 842575.6 752147.4 1256661.5 1632282.9 1410674.8 796531.5 921872.4 719267.6 643268 1111747.5 1446253.7 1501772.4 1006829.6 1164214 895289 724900.4 1701173.2 557375.4 1064479.9 659456.4 852588.4 806976.1 526200.5 994843.4 588697.2 905389.9 1032389.9 901204.7 2036672.7 748709 766837.1 2178846.9 1767669.3 1114255.8 824720.3 771646 1672336.7 995251.1 1808462.6 997179.9 613007.5 1074338.9 2078895.6 753827 1163344.8 1272767.6 1162487.6 1595216.4 721780.7 971211.9 1036480.6 2137963.9 1838390 1050241.1 791342.5 789394.1 1047976.9 312242.6 820152.8 1171509.7 567658.1 448995.5 564595 1000003 1578971.3 1193225.7 893602.2 692836.9 1782791.3 1394802.4 754652.5 1776971.5 722967.9 946337.1 1313235.6 684532.8 875952.8 1504863.8 2382794.7 1811412.1 1054432.4 1952408.1 1066659.2 1987249.2 449518.3 946674.8 681221 1113511.1 733863.1 1836053.5 757299.3 1805895.3 711650.2 1733118.6 1002337.8 928149.5 964415.9 714565.1 1391649 726431.9 888458.5 977578.6 557737.2 801950.7 1091872.4 1318124.6 1197709.2 1366196.1 1003076.9 1464354.7 1219382.8 552465.3 547886.4 998887.2 2248321.6 808538.4 984163.5 1096924.6 747109.6 227883.4 952214.2 1622571.1 984690.7 1115619.1 1696687.6 1203154.2 904858.4 606574.1 362159.4 1321300.4 1052601.8 1287943 698328 659061.9 1430884.1 657881.2 1401757.2 805642 1155224.7 1208111.5 965477.4 1478764 1085798.6 1709268.4 1343126.6 2675663.6 1049748.5 946853.5 1077434.1 1276835.1 1314579.8 438717.3 890235.9 880509.9 1389417.2 964686.2 633820.7 1514686.7 1093662.8 915850.8 951639.4 1126974.1 1413580.4 1385890 1190398.3 701086.6 580172.2 829769.3 1323350.9 622027.7 1043213.8 650272.2 1237941.8 3115839.1 688719.4 1524263.4 1048031.7 646569.9 1304432.7 1060059.1 511094.9 1413482.4 1720932.7 655356.5 2275873.3 1573230.5 700182.3 1727502.1 746972.1 932473.8 1445916.4 1648382 773387.5 885580.6 1805640.8 1095757.2 1604672.4 914171.1 702116.6 467061.9 675052.3 1050774.3 2258545.1 1071650.7 1577313.5 1456497.8 511116 772100.8 922740.2 872038.4 644459.1 1062706.1 429668.9 1007770.9 1818431.7 521318.9 651931.5 1456347.1 1086091.3 1010750.3 1175983.5 1296900.4 844313.9 863274.6 181.9779_113.2 C07294 Methylarsonate;Methylarsonic acid;MAA M+ACN+H Multiple InChIKey=QYPPRTNMGCREIM-UHFFFAOYSA-N 181.9779 113.2 4 181.9779_19.9 721429.9 494886.6 567858.3 350847.3 354845.6 285538 261888.1 287912.9 323039.2 301066.9 312491.3 380896.9 389886.5 282098.4 331933.1 277626.4 244758.9 275049 313564.1 305201.3 311415.9 343710.3 218997.1 258992.6 237571.6 369823.2 379955.4 303161.4 194880.9 334484 231945.2 270037.3 201436.2 207310 452361 262140.4 189339.9 206436.2 320851.1 284212 219417.6 231787.8 234799.5 257096.6 276021.7 212040.9 241458 218140.6 230467.5 302039.6 394527.6 404778.6 528079.5 637066.5 602299.7 413615.7 308253.1 313483 318597.9 387647.3 306066.7 288389.8 341954.3 408865.3 382815.8 272399.3 298486.5 389039.1 297048.1 294482.4 238286.6 227926.2 220859.1 284904.6 410350.4 432861.7 425305.9 248405.7 207314.9 246641 239137.9 254963.2 274746.5 210628 196982.4 234071.5 333375.7 244325.4 205154.4 217780 226628 219280 222208.9 262399.2 211832.7 213335.8 241542.7 376492.3 295173.4 319986.8 388354.4 328389.4 338959.5 394141 273763.2 264405.6 238912.6 231967.1 254664.9 238996.9 285322.8 254632.9 306229.6 260998.5 236995.9 253824.8 342435.5 260110.8 218737.1 269355.9 240596.8 252482.2 251670.7 322378.1 235081.7 229055.7 398523.5 272544.9 248238.2 263501.8 246092.6 227785.4 234627.3 322197.2 273901.4 232307.8 259187.3 833959.2 319189.9 278738.2 264934.7 265292.7 272171.8 243599.2 251203.9 282462.4 498987 459238.7 444606.3 371391.2 445130.5 231600.3 451422.8 290061.4 272370.8 242896.1 426146 283384.7 306278.7 271360.6 219680.4 194450.1 284219.2 275537.7 264039.5 269800.9 278860.4 240359.2 231090.1 307150.4 347311.3 282951.6 275411.1 765529.4 323531.1 324051 270123.9 290506.4 270352.5 259676.5 253833.8 261391.2 287914.5 308318.6 256956.3 233884 229558.3 332291.3 295062 192320.9 202916.1 260869.6 250677.9 238386.7 275750.7 277952.7 283485 559429.5 312612.5 344377.3 315691 275523.6 253942.2 255992 270999.8 294115.3 268672.4 274515.4 295896.6 266685.9 286810.2 296071.3 356891.8 375340.6 292906.3 311378.7 304977 302207 276435.8 313206.2 228730.7 300158.8 284469 244038.1 290720.5 272084.5 257524 285412 243631.7 281050.3 266259.1 226899.1 248162.8 301980.4 940747.4 317048.3 300004.6 262535.7 249821.6 270759 260410.4 296359.3 241885.4 309715.2 291987.8 252326.2 266542.7 181.9779_19.9 C07294 Methylarsonate;Methylarsonic acid;MAA M+ACN+H Multiple InChIKey=QYPPRTNMGCREIM-UHFFFAOYSA-N 181.9779 19.9 4 181.9883_101.9 26968761.4 12717997.3 9579624.9 10593398.2 11297079.1 8844149.2 14268440.4 14649963.5 11507579.3 11993236.1 12296145.9 14336399.2 10428672.1 12723489.2 11352913.2 11993371 11243094.9 11050003.9 12400404.1 11402772.1 10233094.8 11309219 11794617.3 11021146.9 10444115.5 9311005 5478683.7 6102396.4 9652205.9 8759258.4 11099449.9 10123016.8 10994114.1 9431673.8 7838611.4 11351668.6 10486715.1 11135938.4 8204881.4 9354677.3 10475382.2 9962607.8 7446831.8 9253201.2 10733905.5 10569477.2 9721407.5 10909194.6 6063660.9 6850784.8 2844732.6 6477190.5 4166478 4137302.4 3132675.2 6399332 12275741.9 11965989.4 8004065.9 10106896.7 8107856.8 14267072 9657380.1 13666012.3 11417675.8 14411594.3 11748991.3 11155657.2 12226082.9 12076702 13193780.3 12946078 10391550.6 13694724.2 8130937 3961754.2 3488861.2 10188937.7 10948514.8 9257503.4 12472662.3 12252577.1 11570516.5 11058318.4 10476551.5 13052556.5 11634215.9 12280378.2 9709339.3 9295397.5 10216625.6 12240920.9 10982309.7 10209602.2 13852427 12933701.1 12018579.3 8573012.5 3227992.7 5499825.8 4296672.5 3167330.6 6243175.7 3943966.2 9169846.3 10863966.6 12203333.8 13466253.6 8807040.8 13029747.5 12890906.5 11582861.5 11404106.1 11481049.6 9908616.8 10049145.7 13932769.8 11870135.4 11350799.1 12015777 11132812.6 12534626 5118484.4 4279241.5 9464294.3 8679291.7 11270772.5 11530546.4 11561179.9 11881786.5 11580048.4 13075342.7 11834105.2 12276229.7 11644324.3 11600664.5 12047349.5 13869507.3 10452513.7 11886547.7 10282512.4 12709647.3 11058614.5 10695184.9 13882464.5 8681350.6 3649529.2 3490190.7 3127176.1 3008128.6 1767010.6 5417363.3 7085431 7732406.6 10272641.9 8559366.7 9881511.6 12655708 11242284.8 11698725.8 10444379.4 11472315 9732891 11550001.4 8971863.6 12094605.2 10937829.9 12364326.3 10538404.1 10538281.9 13699988.4 10599486.1 11119796.9 4155582.8 4716127.8 11907887.7 8590435.9 13552812.1 13085803.2 11950371.4 12735422.4 12842721.7 12723505.8 11174784.8 12243585.3 12483597.3 12154089.2 11567685.1 12208420.7 11003227.5 11357750 12596721.5 13673756.4 13238185.1 11127667.7 14782679.8 4033047.7 5177190.8 3298494.4 1916862.8 4592102 3618045.2 7422066.1 7513059.6 11932438.3 12894464.4 9643503.2 11268475.5 11345473.9 12105433.6 13208499.1 9953757.3 13455721.1 12704856.8 12681363.2 12464472.4 12437703 10782861.6 8886073.1 13775096.3 12286570.8 5567569.8 6590960.1 2191113 8675319.1 11024272.5 10033770.8 12140440.1 12007169.6 11522605.9 9370670.1 12268196.5 12712176.8 10126196.4 15413679.3 11370938.1 10602139.9 13818601.5 8793891 11263604 9751131.2 10884396.8 15600003.8 8349485.5 6976081 6451776.8 9632109.4 181.9883_101.9 - - - - - 181.9883 101.9 4 182.002_89.6 711970 1151135.3 679335.2 325495.7 439340.1 465204.7 748882 593100.1 892545.5 950128.8 687699.3 676659.7 664851.8 483112.5 602918.7 656171.1 636574.3 476842 729143.3 0 784380.1 607714.5 394070.6 760670.6 989269.4 280560 393822.5 461618 784665.5 589679.2 264801.6 590211.4 206116.1 552288.6 1203596.9 645506.3 616072.5 488872 525200 521584.2 553276 375428.3 524903.1 451974.4 850710.5 468855.3 606509.9 1261400.5 439262.9 234047.9 550341.5 487918.1 0 0 0 0 396119.3 748163.9 437149.9 752641.9 1085542 518264.2 869151.8 582920.8 1110119.9 385084.1 699595.9 414681.8 640391.2 359643.3 577101.2 471224.7 512640.2 1093303.3 0 0 0 1016796.1 1027481.6 520359.4 649835.3 712657.9 1396425.2 405929.9 578414.9 475041.6 536971.5 627167.9 783728.2 608524.6 432305.1 510235.8 727040 416226.8 475979.7 413332.9 674682.2 596177 278522.1 523232 564024.1 0 0 669715.2 754836.9 372631.4 0 568581 736189.1 1775535.7 671807.1 683325.6 513953.7 818797.6 589450.5 466260.9 604747.8 470120.8 758490.3 682972.6 462180 506199.2 572656.6 420786.5 356090.9 548095.8 495762.1 617906.5 577740.5 479584.3 465759.8 521911.5 450607.1 341488.6 514111.4 514683 551981.8 555552.5 554367 730119.1 650543.3 565293.6 0 393426.6 510694.1 440129.3 212775.1 767416.3 724774.2 765140.1 428524.5 238087.6 459266.2 819364.5 432097.4 688357.6 534608.4 615842.4 505334.3 454070.4 603851.7 421163.5 452619.9 518553.6 411536.2 0 501770.5 531650.1 438544 452288.7 1705545.5 846487.2 869659.1 665742.8 394110 534512.2 545612.5 473659.9 544369.9 783347.4 0 842813.6 878394.5 532671.8 563493.6 532553.8 553850.8 518512.8 770463.8 707025.1 524804.9 620331.6 627884.9 439654.7 526068.6 476882 422616.2 1250850.2 504866.3 592123 0 0 787643.6 0 478758.6 490772.3 419239.3 717979.5 408213 725710.9 941860.7 654679 966917.6 487503.4 786139.6 579726.7 437933.3 428454.8 424332.9 546308.2 788515.2 716548.2 0 0 0 0 332347.4 700404.1 498760.6 720417.1 438709.3 524215.1 426557.4 392610.7 344903.9 493208.3 549323.2 515625.7 1022759.9 891993.9 388784.5 1384461.8 388576.8 423851.1 348395.2 0 860337.7 182.002_89.6 C16281 Thiobenzamide M+2Na-H Unique NA 182.002 89.6 4 182.0093_26.9 711556.5 0 0 0 488368.8 0 3254384.5 1063868.2 382718.9 0 12823381 7055655.3 454351.2 0 5979645.7 475310.4 0 520021.3 0 0 0 13711324.6 1046944.9 14171456.2 0 0 0 9435232 470138.4 407665.3 475101.2 506446.4 0 6492405.6 0 5112696 0 6512655.5 2037486.3 517056.6 528112.5 505106.9 497394.3 650484.7 499440.2 2906426.6 674891.4 0 0 0 0 0 0 0 0 0 0 0 3116614.6 1008661.6 0 7794286.5 0 0 12175227.1 0 170385.3 4747831 3116192.3 4082341.4 0 6901821.7 0 0 0 0 2988609.1 174073.7 201884.1 208263.3 5321440.1 0 177710.8 655265.7 200433.8 0 191666.1 0 0 0 13346856.3 153639.7 16774903.4 3158516.9 0 157251.6 195072.4 0 0 0 0 0 0 155869.3 210055 0 0 128724.9 0 135231.7 4478008 0 0 0 0 3077557.1 0 5022991.7 0 0 140993.8 0 118548 0 0 0 0 5319332.3 586055.3 172739.6 14844308.6 147934 0 0 0 13574794.2 7849204.8 3745871.5 0 0 0 0 0 4605631.6 0 124948.4 0 0 0 0 0 1010563.4 0 7494158 143898.1 78851.5 0 0 0 0 0 0 6177782.3 0 4851553.4 0 127454.9 0 2177744.4 0 0 9962709.7 0 0 0 0 0 10905818 0 0 0 0 0 0 0 152594.7 3928988 0 1238582.5 0 141350.6 0 0 154867.3 0 555550.7 98906.5 0 0 0 0 0 0 6156880 3688123.6 0 0 9818889.8 0 4677269.9 0 21703.2 3008.1 31197.5 0 5196814.7 0 17772808.3 0 0 0 0 0 0 0 0 3638259.5 0 0 0 0 0 2322385.3 5454103.4 175328.8 0 1395046.8 0 0 0 5556.2 0 0 0 0 0 50071.8 182.0093_26.9 C10910 2-Methylthiobenzothiazole M+H Unique NA 182.0093 26.9 3 182.0223_90.5 1700283.9 883852.4 451292.6 314444.5 476263.4 933873.4 699380.6 1112377.4 727195.6 1301554.9 929392.6 658947 619009.6 1734873.9 511513.1 673750.2 286617.8 927943.1 785217.1 690913.4 1210449.4 601157.4 839830.2 519218.3 849934.9 799892.1 389879.4 812692.2 1224554.3 322210.2 937351.1 913737.4 1035860.2 998170.3 976268.7 923725.2 622418.7 989279.3 649020.9 994211.7 596783.8 919315 1194227.3 398793.1 430513.5 724161.1 486539.5 598689.8 455177.9 611774.9 565747.8 831046.9 253580.7 190404.2 2087482.6 1186262.6 712496.9 1077558.7 497355.7 806578.3 1064174.9 702305.9 640325.6 1120120.6 818880.9 674602.9 1074482.6 929062.6 828074.5 711437 1013772.6 846305 744093.9 1075590.3 185814.9 0 456438.3 1328683.7 938839.6 828142.8 944717.3 838580.8 1046957.9 593677.8 548474.9 707251.3 691444.6 760006.7 518962.5 767951.3 816373.6 701619.1 733823.2 498642.6 559054.4 642100.7 563922.9 346859.5 434018.5 183537.2 0 0 0 580469.6 816026.6 1076617.4 1383243.3 781240.1 1208716.3 1552551.1 481586.4 926572.3 1178575.4 1207576 438051.7 1217665.3 703836.1 620015 519183.7 554944.3 728442.3 751943.9 848522.3 956710 417355 628185.5 518486.8 1104891.3 726281.2 547018.4 454499.1 885461 534949.5 617150.6 341554.4 743492.7 1064607.6 304268 500462.1 569651.8 721981 974917.2 658762.5 558539.4 582425.5 499999.4 0 0 1128995.3 132867.1 2534972.6 794559.5 813500.7 898563.6 820732.6 895565.3 941300 586087.8 789629.1 836525.6 780626.7 847130.7 575040.5 834613.9 766985.2 985582.9 567570.8 805486.1 680670.6 830756 885475.8 738587.2 958329 448014.5 977714.4 701451.2 501898.1 666169.9 971788.6 1197194.2 856331 667086.1 684347.6 671383.2 778818.7 621512.7 1073939.4 884883.1 617119 573550.6 686911.7 548394.4 500045.2 506502.1 811372.6 473882.5 723449.7 545836.5 177835.6 0 0 1971733.7 684642.5 705868.5 478284.4 861362.8 625268.1 936093.4 467293.8 586821.6 1229431.9 607385.5 1531235 608442.8 832554.7 451876.7 500695.8 694357.9 410737.8 716450.6 390971.4 904789.7 0 0 531269.3 642863.4 657467 888062 470673 900491 564972.1 706389.6 520710.8 752789.7 1484591.4 563014.1 942365.9 877010.6 582603.9 694481.7 1186492.4 920742.6 661003.3 889665.7 456511.2 671733.4 669240.3 182.0223_90.5 C01102;C05702;C12147;C12215 O-Phospho-L-homoserine;O-Phosphorylhomoserine;L-Threonine O-3-phosphate;L-Threonine phosphate;O-Phospho-L-threonine;Iminoerythrose 4-phosphate;Imino-D-erythrose 4-phosphate M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O Multiple InChIKey=FXDNYOANAXWZHG-VKHMYHEASA-N;NA;InChIKey=USRGIUJOYOXOQJ-GBXIJSLDSA-N;InChIKey=PXPUXFCEGUOIKX-PWECYVOMNA-N 182.0223 90.5 4;4;4;4 182.0224_203.1 8163191.4 4838466.9 3201067.5 3260276.9 5233810.7 1579013.5 600233.8 1996356 2468939.8 1788648.1 1858733 1960760.6 1592438.2 2198254.6 798488.6 2240188.7 1607296.1 898369.3 1875621.9 1700551.7 2314358.6 1393037.5 2525521.4 2812199.5 2435263.6 2680786.5 2385560 2131520.5 2837269.4 1514959.5 2403713.3 1390477 2006923 1929559.3 2086465.5 1399607.8 874544.4 1675497.2 1419691.4 1839917.8 2663075.1 1547969.2 2037731.8 4665659.1 4590806.7 3795819.1 4871586.4 3724978.9 1757408.3 1965313.7 10309017.3 8792989.8 8638253.3 8186014.9 2057803.8 1621825.7 1464837.5 2038751.6 2590948.3 2473072.7 2193567.8 2480141.1 3285838.6 1845624.7 2146616 3074382.9 2224685.2 3008570.1 3587092.1 3293156 1887509.7 1457290.2 2581304.6 2334949.3 5441885.9 5876502.7 2101682 3466149 2572081.2 2477835.3 3232159.3 3871080.9 3948009.9 2449175.2 1882940.7 1984996.8 1659340.1 2167778 2224894 1462012.6 1999357.1 2662540.2 1306877.9 1709585.1 2207040.3 2292939.4 1677994 2463632.5 2742591.6 7925889.2 5006050.8 2538778.2 2844578.2 1715168 3283077.7 3500834.1 3348119.5 2512956.3 2149456.2 2649192 2680553.9 2150353.3 1635259.4 2167865.5 5487100.6 3304400.4 2850358.3 2373436 1513668.4 1243842.4 1650585.4 2846945.7 1438109 2521780.1 1714781.3 1798326.2 2410341.3 1319237.2 1644425.3 2118213.4 1569011.8 2362375.9 1933341 2164228.8 1309655 956999.2 1258240 4835302.3 1046155.3 4250697 1728243.1 1160434.6 1953936.2 882450.6 1133157.3 1450356.2 3624985.5 3140084.4 11823340 8247491.4 8325592.4 326222.8 1002631.7 1152034.7 2197146.5 410429.7 1053286.3 1554797.5 1260846.2 1898868.4 1488574.8 1312957 1860867.4 772722 1307092.5 2780045 2592825.7 2931848.4 1275516.7 1802190.5 2720807.4 1861380 2313713.6 5936339.8 750844 3019861.7 1514844.1 2268760.7 1840313.7 4936955.3 5354913.9 2725608.8 2097709.2 2994904.4 3032752.7 3043105.7 3110322.3 1929528.5 7173158.3 3123798.8 2904942.4 3816763 3245394.9 2245554.3 1787774.6 2703718.2 2338314.8 1238200.9 3893566.6 6024627.6 4256475.8 3689773.6 3382694.8 1048647.2 3771014.9 3830072.6 4193176 2746638.9 2494551.3 6869316.7 4447706 2384929.4 3150582.4 3016054.6 2990276.9 4517722.2 1628704.4 1514335 3039578 2241332.5 4654634.1 2259918.2 4606170.7 4940571.3 4771954.4 1344435 5780320.6 2712905.5 1132251.4 2882269.9 660541.7 926145.9 1437408.8 1769140.7 2386727 1365985.7 362751.4 1205184 1257675.6 676461.7 767824.4 292469.7 1331494.6 1544292.7 880177.8 3069333.6 2079396.9 182.0224_203.1 C01102;C05702;C11266;C12147;C12215 O-Phospho-L-homoserine;O-Phosphorylhomoserine;8-Bromoadenosine;L-Threonine O-3-phosphate;L-Threonine phosphate;O-Phospho-L-threonine;Iminoerythrose 4-phosphate;Imino-D-erythrose 4-phosphate M+H-H2O;M+H-H2O;M+H+NH4;M+H-H2O;M+H-H2O Multiple InChIKey=FXDNYOANAXWZHG-VKHMYHEASA-N;NA;NA;InChIKey=USRGIUJOYOXOQJ-GBXIJSLDSA-N;InChIKey=PXPUXFCEGUOIKX-PWECYVOMNA-N 182.0224 203.1 4;4;4;4;4 182.033_100.4 63764359.4 225262714.1 161920286.9 160894047.4 82688629.6 78708966.7 67947047.8 44372471.2 68699758.8 70187393 66246950.7 54846507 44987913.5 57450774.6 73370177.6 67275676.5 83478309.8 92400197.7 71312974.7 62342705.8 64902980.5 70477056.2 73971427.4 83984028.4 71401440.9 181590111 185707374.1 51903022.9 84929293 87484066.3 70944315.5 83275241 84821035.1 77349109.9 120210572.2 70379397.4 81979200.9 77449405 74695285.2 69470744.4 82347780.8 95237286.8 93033218.9 74986670.8 77726158.3 108442644.1 87881202.9 86979468.7 143522878.9 118708362.8 219708384.9 273344593.8 187775116.2 195127005.2 65059343.1 73560351.2 72108541.7 76254671 78964781.1 66748167.4 88256430.2 79874633.9 89126185 74684851.2 96661893.5 85168584.4 84995747.4 65528306.3 79636668 91238020.2 66169025.9 65898748.9 69264717.5 73532001.9 200777487.5 185401669.3 72350395 87465923 73409383.6 73500989.3 69331244.8 92538340.3 101119173 82313708.8 73462419.9 72747102.2 69881410.2 78228446.7 76217288.3 68494172.5 89998391 70800453.9 53636684.2 78712834.4 82255625.6 76233172.1 69459070.4 130683783.7 137804720.5 172764921.6 221157086 167198197.8 182462862 82847485.3 75951334 59422961.1 70962196.1 56222185.8 88573100.5 87857141 87989303 89846822.7 84132717.6 81684836 97337570 69991161.9 72010937.2 61321063.6 66588902.4 66480049.1 85976345 86661053.9 88232593.1 154653156.1 84529934.6 72238475.9 92907935.9 75393651.9 71107536.7 77757209.5 52214502.8 67966702.5 74425714 80433906.7 48755610.2 70694857.3 73472101 129561114.3 72691897.5 87295146.4 79065755.7 67565225.7 76917503.6 63852959.5 83539161.7 111660875.1 231556048.1 208411107 178194495.5 172480498.9 272429575.7 41017005.4 62572370.8 52997567.3 74533940.7 70342113 61525573.6 77555090.4 59637008 79290851.1 86156290.2 87488934.1 69363442.6 61907790.7 89018174 135309794.6 67316127.8 71801544 99719666.6 94915843.6 76601469.8 94464441.5 69066247.6 194910815.5 57880708.1 66000449.8 86636747.3 80574762.1 75097036.2 97172906.5 96502419.4 75609051.1 71394863.6 75371345.4 76208745.5 74323194.6 83561800.3 60767906 96036016.4 83091400.2 86801660.6 72965824.1 72676279.1 82728957.1 92386372 102656168.9 202725700.8 110295758.9 170077773.4 225122556.8 168628769.2 201933219.9 84703699.4 126478340.9 82120910 95442865.4 101838211 83320763.7 90270725.1 60588448 80498414.5 101236607.8 48023650.5 76347183.6 71336692.7 101915363.5 67154022.5 90468631 55309150.7 62042149.3 77802631 96281496.5 215701850.3 196791453.7 87012262.1 88069652.3 98993445.4 79532976.7 57450567.9 67946344.5 72037424.3 46546938.7 67321173.5 64382896.4 80249620.2 54204120.1 92091876.9 106479782 75246490.3 76104614.3 62814081.4 81160343.3 61311438.4 87828088.3 90019208.4 99170521.6 70911077.2 182.033_100.4 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+2ACN+2H Unique InChIKey=FZWLAAWBMGSTSO-UHFFFAOYSA-N 182.033 100.4 4 182.0483_61.1 1025484.5 2383941.1 4891156.6 1225442.6 4901946.6 0 1590516.7 0 1816336.9 1118788.4 1058232.3 740104.7 2141204 2943811.2 1845620.8 0 0 0 2483662.5 0 0 2080810.4 2021290.9 2156232.8 3286153.5 1509020.5 2334650.8 4735983.6 3152399.6 5100154.9 0 6945872.8 2934155.5 1972751.5 1268440.5 3322955.4 0 2207346 1028854.4 3623976 2140226.4 860130.2 0 1339061.3 3742587 1669794.6 4594743 2531054.3 0 1805003.1 0 4740548.7 0 0 1805561.6 2010992 594094.1 1259226.7 2398733.9 2330628.5 1594074.3 2474416.5 2215430.3 2908399.7 4321089.9 0 1919969.2 0 1317301.4 960645.9 2806931.3 6213602.3 0 2604599.7 0 0 2062803.3 2983064.5 1185456.9 3795751.4 1812592.1 1287498.3 978988.2 3599859.4 3840439.8 1364674.2 2123063.9 1082297.9 6416967.2 3372785 1125369.9 3607518.2 0 1451359.2 0 789529.4 2296743.4 3475240.7 2675162 0 5344354.9 0 0 6661645.5 2430313.9 2586439.3 3206386.8 6188045.6 2557486.4 1903519.1 1978690.3 1947881.6 1397198 2242190.5 2902372.1 1194185.4 0 1969199.2 0 2337477.3 2063778.2 0 2350925.7 4020069.1 1464445.7 7728595.5 3959209.8 1345253.8 2604171.3 1098186.3 1680033.9 1232536.8 1919255.5 2165881.1 2526813.4 1893896.4 1141112.3 0 1213545 1892955.4 2180574.9 1737241.5 2709785.6 1876687.6 1700994.6 1916733.5 2863221.5 4260505.8 3289418.7 0 4421290.7 0 3093536.9 0 0 0 0 2606038.2 3711990.3 2833829.2 0 2734810.6 1756157 0 0 0 3395109.3 465225.6 6653839.7 0 0 2836990.9 0 0 0 0 1038142.7 1978660.8 1718364.5 2856809.8 1810618.6 2544418.8 1265609.4 0 0 2344010.2 1355064.4 1809196.4 1753276.6 0 2166273.9 1962257.1 2440268.7 170688.7 2050078.9 2039874.7 4647212.6 0 3499807 0 0 0 3439553.4 4464112.9 1552980.3 0 2554986.3 1826954.4 2598184.9 6475855.7 1128580.1 826213.7 2356949.1 700744.6 1408473.1 2129266.5 2663882.5 2502779.6 3046210.9 0 0 3107310.7 0 0 1091913.5 2505314.3 1291174.9 3691801.7 785451.7 2479116.8 1055851.1 3268364.3 0 1219577.9 0 1495656.3 2814581.1 2745292.8 0 0 2052171.4 5940539.6 3403588.7 0 0 0 1976136.2 182.0483_61.1 C01964;C18788;C19052 Tos-Ph-CH2Cl;Flamprop-M;Flamprop M+2ACN+2H;M+ACN+2H;M+ACN+2H Multiple NA;NA;NA 182.0483 61.1 4;4;4 182.0579_65.5 621560 29405213.9 15147420.1 15360465 0 0 0 0 0 0 0 0 0 0 8385575.7 0 9068911.6 0 0 0 7879051.7 0 0 0 14345810.1 16979886.4 16071150.7 0 0 0 11428127.5 0 0 5541070.9 0 0 0 15719297.6 0 0 0 0 0 0 0 0 0 0 13581563.7 16080570.5 30141549.8 41940876.3 29224021.3 28892359.7 0 4746936.7 9790626.3 4490780.4 0 0 7946117.4 0 736124.5 3019 5842140.4 0 0 0 0 0 0 0 1469515.9 2055814.1 25193196.7 24021028.7 5292924.1 0 49046.1 1501934.2 22189313.9 2949933.3 1578554.7 6126173 1821530.8 0 0 0 0 0 0 6748605.1 0 0 4042901.6 1818605.5 11538234.5 15813266.7 13451459.1 38954704.3 21378437.4 12162694.8 11361066.4 4351797.7 5274217.9 0 0 16429736.8 2967032.3 4045866 10421769.6 0 8893103.7 4230733.7 3599612.5 0 5841574.8 4980988.7 12623970 2787610.5 0 6854215.4 5278090.4 11353816.4 0 5781025.2 5980115 4533540.6 4137441.6 3710442.2 0 4934176 0 0 0 10517629.7 0 0 2812861.5 0 0 0 0 0 0 6866538.4 18636251.1 18032393.5 76903790.5 53313683.3 28682767.8 6910373.6 3309520.2 0 0 14027526.5 0 0 0 0 1124687.6 106606.7 0 0 0 0 0 1646703.6 3493818.8 0 0 0 1783220.7 29463972.9 10402441.2 0 1106812.5 0 0 8536746.2 9641525.6 0 1438945 0 788876.1 2532034.8 11861368.4 0 2540067.9 15039530.8 8608504.6 729462 4043635 936292.9 11393032.6 4947728.7 25201252.1 14120903.9 37534375.8 46407609.6 17298355.7 13453766.7 0 0 0 0 0 0 1165849.9 23156824.1 2315198.8 0 0 164904 3591684.3 0 1882587.6 0 0 0 0 14111620.8 16575270 24152335.6 6785074.3 0 3929739.7 1360028.7 0 0 0 6552493.1 0 0 1474233.9 4608534.5 8692526.7 0 23275788.9 0 212959.9 0 0 13950855.6 10849386.9 30371015 0 182.0579_65.5 C04650;C05042 L-2-Amino-4-(hydroxymethylphosphinyl)butanoate;Glufosinate;Phosphinothricin;2-Amino-4-(hydroxymethylphosphinyl)butanoic acid M+H;M+H Multiple NA;NA 182.0579 65.5 3;3 182.0701_33.6 2951871.3 3788670.4 1636841.7 2154862.5 948184.2 0 3036339.2 4767093.8 0 11670792 2337521.4 1899245.1 5011290.3 1635012.2 3731190.7 1727825.5 1431374.2 0 4665422.5 1950726.2 2735682.5 1709117.9 4041083 1362716.9 2422060 2217160.7 2056768.5 4910420.7 1654603.9 637241.6 680794.8 2671841.4 1277742.9 4827327.4 2899224.8 1902419.7 380621.7 3341475.9 741650.1 6968619.2 1199783.6 628473.2 2928983.5 1887414.7 11915551.6 2139637.5 1468779.4 1402194.5 1210118.7 1526367.8 4369382.1 4464093.8 2139796.1 2062059.4 4105155.4 4206699.7 573815.1 350520.1 4847627 3553189.5 6228189.1 2710781.8 4939062.6 2804956.8 5831332.8 122896.9 6648826 633751 5632166.6 845921.7 3780666 1651546.9 179125.4 616512.5 3050803.7 3104382.1 3707444.5 1571948.9 3525055.2 1160181.4 0 487353.8 7901139.8 691207.9 2721971.9 6243476.9 2143520 2765079.6 1387744.8 1482590 394611.3 604389.3 449811.9 2483854.5 0 5269867.8 53564.2 3117854.9 2954124.7 4546391.7 2524779.8 1992907.7 2036261.2 4041895.5 1212196.8 3748617.6 837697.7 3415172.7 1776368.1 2627339.2 1469303.4 1068856.2 601160.6 724765 5480561.1 10267787.1 3429616.1 5341807.8 4171417.4 878744 1988196.7 7713374.7 1120043.5 1910854.8 5473399.7 1075537.2 0 950785.9 5232574.7 1024735.8 3252307.1 1025502.7 2984682.4 600260.7 3100372.1 3408079 2229261.6 0 1019126.3 2871472 823188.4 11683745.2 2738693.5 1650042.5 1328557.9 1301657.9 1663854.4 2229436.7 3077842.8 3091494.8 2052496 1192994.5 504512.6 2045727.5 2468962.4 464186.6 523468.6 3786725.2 3110811.8 3326661.5 1178467.9 2312344.3 3244857.8 958749.3 3170588.8 0 2658840.9 5765579.4 3211865.2 1624467.7 2752303.2 1004498.9 1308860.1 2128575.4 1285875.4 5147527.8 3255689.4 4064954.4 1102988.1 9111221.7 413595.5 2174810.7 7375084.7 6368827.8 8670809.4 964717.7 1499942.5 523385.7 3902499.5 549508.3 1171362.5 861584 1292916.1 8593820.5 701088.6 8236344.5 1512887.9 2734019.5 3836857.7 3399302 1916645 1910522.5 7059322.4 4606842.7 2029157.5 8859251.1 2203155.9 1997784.5 1443276.2 1636628.5 1884608.4 2251266 2361813.6 2609142.2 1150949.7 4154312 1511434.8 1318618.5 2633551.5 2484144 1001856.2 1852178.5 2080521.4 2173883.7 4517766.9 1985230 1651075.6 2538487 3353971.1 12333143.3 1042917.5 12414688 3217364.4 3390672.7 1543192.2 3227059.7 2494048.6 1876063.2 1934393 1386735.2 1838347.6 2407993.7 0 1674317 1819913.8 2996478.6 2866924.2 182.0701_33.6 C07130 Theophylline;13-Dimethylxanthine M_[+2] Unique InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N 182.0701 33.6 1 182.0755_32.5 15361585.5 18655123 10701655.6 10769115.9 4070351 0 13056623.3 20426895.1 3248668.5 67188234.7 3358479.2 4380609.1 30450483.1 10485776.3 19036982.9 0 4547055.7 5232324 29226997 12286909.3 19430863.6 8619856.4 11873616.4 0 13342332.7 11245416.6 11860981.5 24163072.2 9471354.5 4846933.3 6540689.2 19004772.4 11314081.7 15912377.5 12779962.8 8902447.2 0 12721980.1 0 42885591.9 1437743.2 4425911.6 17739698.3 8273504.4 65240595.3 0 0 0 10372829.6 10749438.1 21439127.5 26876430.4 16045158.2 16609673 17320931.7 29184684.4 0 0 25832456.1 14673797.8 38684980 0 27010310.5 15510259.7 36665870.9 2036653.1 44732337.6 302673 29802913.1 1422297.2 0 13203800.9 1167623.2 0 15708538.8 16330050.9 9914419.5 0 21625555.6 6994982.4 0 5036834 9047182.1 0 13986230.7 38870197.1 12695279 7390870.9 15232129.9 2111089.6 2184591.8 0 2731959.2 0 1256378.7 20543689.1 3252433.7 14500135.3 14016081.7 26918656.1 20168910.7 11325545.8 10717044.7 9322996.2 7107819.5 6655695.7 8240240.7 24420610.2 0 903500.9 418366.7 3318942.1 1459128.1 2396456.9 37087855.2 54818473.8 12967739.7 34163213.6 23820817.5 5446753.9 13994755.7 45258823.9 3753941 11562239.5 32321259.9 5954331.5 437532.8 3565147.3 30861978.6 1581397.1 14008974.4 7197044.3 9332411 5260304.8 14515411.7 6608274.4 7215168.1 3159141.6 6493662.4 733613.4 3260242.2 60904987.1 13620629.1 5765351 3668576.5 5967049.6 12449335.4 12392230.4 23567298 20637426.2 14012485.5 8596127.2 0 10028498.7 12921170.1 0 988654 21882682.8 18361551.9 21979003.8 0 12689507 13657026.7 5337251 17828824.8 5874681.1 11697949.1 30344353.5 0 649557.9 3116863.2 0 0 12782033 9253938 31687213.4 16226804.6 18657578.5 8262152.4 50929681.1 0 3575120.2 36836870.6 32926153.5 46706373.3 3532428.7 135174.5 0 6715401.3 0 9740723.5 2405325.1 0 48783150.3 3308615.5 44123306 13805293 9113742.2 21950527.9 18781262.8 11134920.6 10302777.4 38881725.7 25763511.4 9656450 48618619 9323161.1 5185048.5 5679566.6 5614293 9364940.2 9108317.7 6958428.5 10653133.6 4639742.8 18167004.6 6207953.7 3639752.1 14587662.6 10629033.5 2120279.1 10726678.4 10395250.5 10639587.5 24192725.2 7869113.7 5300849.5 4447544.1 18072180.5 69967937.2 3086975 70021582.4 15507915.7 17872161.7 3029858.3 18570698 5816311.1 8028040 5600347.8 5153185.5 9819630.4 11161916.4 2275742.3 9864086.7 9275182.6 17333281.3 13058141.8 182.0755_32.5 C07130 Theophylline;13-Dimethylxanthine M_[+2] Unique InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N 182.0755 32.5 1 182.0813_55.7 132657622 121606841.2 107227477 116263388.6 174318068.8 128130468.8 135519259.8 160305121.6 127278813.7 132442816.9 70446189.8 122897948.8 110514832.1 160311610.3 108080091.3 128812192.1 158926374.8 182126596.5 85189140.8 161426845.5 115916688.9 130966722.6 131555784.4 120839388.2 135373536.4 112196668.6 111543321.4 72168121.4 127475680.6 77590739.7 172327114.1 164894354.8 122601100.5 98440959.7 167536334.4 127733027.5 133387792.6 130402056.6 142070002 127494829.9 83792251.1 131534143.9 132882631.2 180784894.7 129860234.5 117123097.9 149074686.8 153802070.5 112815987.4 113476935.9 122392275.4 145597986.1 150760369.7 127333268.2 119669388.5 85759347.6 122766845.3 121402466.1 96289691.3 164848519.8 118593960.9 178099597.6 82005413.8 120483765.9 128008455.1 137982982.5 160321445.3 141196615.4 97880345.6 128979311.9 206437025.5 135729003.5 117423027.2 120835397 131460539.2 116349009.2 120172883.9 117897336.1 114236977 134952321.2 86329817.4 130604928.3 98330855.4 94424654.4 127090096.3 174694180.3 121373382.4 85261949.3 170580773.4 143936011.3 159768378.9 90657550.9 160067245.8 109918871.8 109885792.1 114989039.7 137318062.5 110030283.3 109104912.8 128180492.8 123224196.4 101996917.3 95392687.5 110145939.6 96813011.8 83039307.7 141274435.4 109280119.2 142645183.7 135139126.3 116985716.3 104291077.2 126418886.8 142089255.4 123280786.2 94790681 129151736.3 207126697.7 112652156.5 121999930.7 142139046 214067161.7 157208662.2 100565108.4 122577776.7 135537125.7 135490399.7 145667397 121301765.8 146683717.5 135364736.5 102565568.2 174760097 125058544.3 138271015 90340586.8 163064295.6 125330129.7 125412492.2 139937595.2 143311238.3 100732074.1 149743021.7 150245293.5 146776598.2 120371778.6 115257245 112616862 141227474.8 124424224.3 121708380.7 99750197.9 122233870 85754193.7 115571657.2 130859801.2 137340566 160294989.5 148871442.7 143938182.8 117238016.4 148155885.7 120635208.7 155861483.4 104208260.2 108035817.9 130275618.7 113276293.9 133445718.2 137921941.2 152993416.6 105748266.5 104681952.4 127639254.2 99804814.1 119444975.8 136615565.2 133593047.4 112304106.1 161412176.2 138228906.9 99542963.3 110575358.9 138176941.2 198217471.2 156682407.6 105410161.2 107676914 100379665.5 177363048.4 147017290.2 143855373.3 149105243.4 209195816.1 109692377.6 155442690.7 110770440.8 77091504.2 120889388.4 111394182 99449348.7 91488317.4 129131684.6 112749068.3 140842867.1 137634619 150912568 113653186.1 138308883.9 121715347.1 116721630.4 114019309.9 180564937.1 171919861.2 176612600.6 124552516 159460173.8 101508674.4 88238770.3 151070944 150577796.7 167768610.2 101045779.3 108016133.7 116162150.4 158219022.3 107374795 162731451.1 96374648.2 121306346.7 114534729.7 133451732.3 91981508.7 104859118.9 122196881.2 132182181.3 140167584.6 143240912 130949249.4 141775025 142560665.4 200282602 149021295 104159413 103774254.5 127098572.5 118898097.4 182.0813_55.7 C01536;C01536;C01536;C01536;C01536;C01536;C01536 D-Tyrosine;(R)-3-(p-Hydroxyphenyl)alanine;(R)-2-Amino-3-(p-hydroxyphenyl)propionic acid;Tyrosine;3-(p-Hydroxyphenyl)alanine;2-Amino-3-(p-hydroxyphenyl)propionic acid;L-Tyrosine;(S)-3-(p-Hydroxyphenyl)alanine;(S)-2-Amino-3-(p-hydroxyphenyl)propionic acid;Tyrosine;L-threo-3-Phenylserine;3-Amino-3-(4-hydroxyphenyl)propanoate;beta-Tyrosine;N-Hydroxy-L-phenylalanine;2-(Hydroxyamino)-3-phenylpropanoate;gamma-Hydroxy-3-pyridinebutanoate M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA;NA 182.0813 55.7 1;1;1;1;1;1;1 182.0925_85.7 0 1713267.2 0 0 0 0 0 0 0 0 3895583.1 0 0 0 0 0 0 0 6333031.2 0 0 0 0 1802486.7 0 0 1378796.1 22390239.6 0 5675429.4 0 0 1790647.2 0 0 2408043.9 2425095.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7153053.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 592219.6 0 0 0 0 0 0 0 0 0 7872139.7 0 0 0 0 0 0 0 0 0 0 2557621.4 0 0 0 0 0 0 463185 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5047981.8 0 5905310.3 6641742.8 0 0 0 6025925.1 0 0 0 0 0 0 1976563.9 0 0 15843670.5 0 0 0 3264240.5 0 0 0 0 0 0 0 0 0 0 0 0 47970.8 465563.9 1753025.9 1755603 0 7610631.1 0 0 0 0 0 0 0 0 3788385.8 0 3928525.3 0 0 0 22036700.8 0 0 0 0 0 0 2356907.8 4755513.2 0 0 0 11764087.4 0 0 0 0 0 0 0 0 0 121179.3 0 0 0 0 0 1563675.6 0 698127.5 2400918.4 0 0 0 0 0 0 0 0 0 3423684.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13337133.2 0 0 0 0 0 0 0 0 0 0 0 5286106 0 0 0 0 0 0 182498.2 0 182.0925_85.7 C08201 Acetylcholine chloride M+H Unique NA 182.0925 85.7 3 182.1177_16.9 5417664 1169889.7 1463076.2 1067533.9 416475.6 1125288.8 1014522.9 1707828 956311.5 4006647.2 444216.6 1162499.2 533972.1 487727.8 1067687.1 507628 498675.4 0 525665.3 0 516863.8 482410.4 761745.8 726547 486170.1 1429123.7 844299.9 0 7966679.1 449975.8 505465.8 891353.4 519093.8 495887.9 510526.3 507912.6 1065096.2 543952.1 1415717.5 532759.3 502866 743981.2 658409.8 605933.4 769030.9 1304733.1 512436.9 501365.2 1429740.9 1504168.3 0 490908.9 0 2389029.3 3110658.6 0 0 2722585.1 166765.2 1393863.1 662271.3 0 4016.3 2743098.1 572962.7 36023.6 1364233.8 16224.3 2438757.6 896.3 0 65711.6 3296046.7 226897.6 1065571.4 1811630.5 43794.8 3269049 329500.7 203163 3511633.9 379402.2 60477.6 0 1172579.7 2706982.7 99975.6 18612.3 802604.9 450706 0 4562581.9 2648823.1 39756.2 462858.6 130309 226763.7 2103488.1 3145853.4 2044170.8 317740.7 3428351 0 719091.5 980210.9 1030910.9 297437.6 254303.3 235077.4 365203.7 376403.6 1966436.6 3780316.5 1079538.7 124908.4 3856183.8 1072525.5 254651.3 741823.9 742735.7 282694.2 151212.6 242657.6 3306495.2 1378528 105689.4 206565.9 221587.4 103667.4 193873.9 217587 1074664.5 723371.6 2843530 2266943 200812.4 242694.4 383331.5 213321.8 427146.9 3758949.6 2784698.8 2416530.5 277956.6 1094126.5 217237.9 1227011.3 126251.4 1066547.3 632109.4 1109878.3 2689415.9 0 780136.4 156251.6 171424 139365.5 120004.7 1313235.2 359113.6 701345.5 948086.7 70294.5 470428.6 2739527.6 192068.5 256608.6 989.6 302940.4 0 153343.2 3247744.4 471337 2526261.5 3853463.1 51057.5 1736831.6 1055660.2 177875.7 4976166.6 2009336.9 259534.5 272998.4 109007.6 1293467.4 216402.5 1256249.9 2273454.8 439841.9 755503.5 448641.1 955026.2 617320.4 3370132 666760 4098271.3 451263.1 0 2882141 2394424.4 2004874.4 1212560.8 257458.5 1202904.7 162709.3 276118.3 388818.3 718100.8 364621.4 156571.5 3955845.4 675775.1 599963.6 435998.3 601935.7 310756 413426.3 136484.4 706916.9 361144.4 339188.5 211057.4 1860758.8 2488036.1 1168816.5 631428.7 336941.3 318055.8 1193185.6 234904.2 333356.3 480338.1 347585.4 949244.6 329209.1 4577763.1 213865.7 1047917.8 895967.8 389616.1 1992159.6 392080.4 343456.4 2459251.6 2124801.7 1925336.2 6976482.1 182.1177_16.9 C06146;C11256;C17721;C17748;C19377;C19417;C20701 3-Butyn-1-ol;Calpeptin;N-Cbz-leu-nleu-al;Vinyl ether;1-(34-Dihydroxyphenyl)-5-hydroxy-3-decanone;Crotonaldehyde;2-Butenal;34-Epoxy-6-methylcyclohexylmethyl-34-epoxy-6-methylcyclo-hexanecarboxylate;But-3-en-2-one;But-1-en-3-one;Methyl vinyl ketone;Butenone 2M+ACN+H;M+2H;2M+ACN+H;M+2ACN+2H;2M+ACN+H;M+2ACN+2H;2M+ACN+H Multiple NA;NA;NA;NA;NA;NA;NA 182.1177 16.9 4;4;4;4;4;4;4 182.1177_229.5 718227.1 1182001 476727.7 1014942.5 805054.1 916323.2 682560.5 473179.1 760618.1 882919.9 628451 601310.2 1203162.3 501772.1 251713.3 638113.2 545858.9 0 1048198.2 0 810932.1 1074470.1 684315.8 440348.5 473003.5 647754.5 693199.4 0 657761.9 1069951.9 911380.1 867397.3 836339.4 605572.7 555672 563386.4 673299 365697.7 1112813.1 689653.4 756489.1 597575.8 661868.3 1095847.8 1112971.2 963714.4 1060263.3 600379.6 789896.2 1055617.9 0 1098873 0 156563.3 1090379.1 1158525.5 512643.7 671021.5 542460.3 812567 432562 782219.1 1188985.9 959251.8 816618.4 402252.6 591949 784720.3 1005747.9 791468.2 571773.9 501307.1 576710.8 472063.2 687948 579813.7 546041.7 867518.8 912179.2 674410.2 746131 799043.1 815876.1 844118.7 787643.6 667557 1008747.6 601720 719662.6 562580.8 1320223.3 615413.6 556601.3 829256.8 1061806.2 707155.6 1137823.4 719299.3 1070234.5 663795.7 1084105.1 844259.1 0 791802.9 408614.1 488664.9 884140.3 589804.9 804933.2 836402.8 469417.7 959121.1 967002 1075498.9 746499.1 388229.4 389235.9 547462.6 679038.7 1275853 1100272.2 816111.6 733167.2 1152884.5 1066809.3 1240731 932196.7 683015.5 709872 756844 849244.9 761873.1 688708.6 686307.4 603822.5 655446.8 636119.6 731680.9 577016.2 700271.5 434378.8 806903 595937.1 696679.6 740700.7 406426.2 1196920.9 880236.9 1072127.7 1364379.2 386484 848015.1 490952.7 922892.5 885050.9 492917.3 870172.3 745951.3 1102214.3 747537.6 541701.1 957884.7 847531.9 338774.1 1086719.1 640538.8 461563.2 850712.7 1074322.7 521536.9 851277.1 924165.3 411188.8 773397.9 569439.8 780387.5 1023562.1 535279 929734.6 1316174 695378.3 567962.9 841304.1 712909.4 1092069.1 867417.7 737914.4 875602.6 599026.4 980024.9 557589.2 525011.5 1034963.3 505444.5 559139.1 685526.5 899551.1 875904.9 772023.1 921791.6 926621.1 544463.7 773474.3 899232.1 613909.7 607893.5 999604.1 1023702.1 881946.7 637742.9 993312.9 1330251.2 864455.3 553905.6 331759.5 833535.1 698020.1 525826.9 608715.4 698469.6 897732.7 920830.3 1338085.3 1292610.4 682686.7 635570.4 648684.9 371428 648991.4 1152931.4 512841.9 1043062.7 759372.4 825140.6 877172.5 747136.6 642249 426951 751333.3 762741.8 731016.1 1092317.3 1080799.3 840584.6 399653.1 999968.1 584774 182.1177_229.5 C06146;C11256;C17721;C17748;C19377;C19417;C20701 3-Butyn-1-ol;Calpeptin;N-Cbz-leu-nleu-al;Vinyl ether;1-(34-Dihydroxyphenyl)-5-hydroxy-3-decanone;Crotonaldehyde;2-Butenal;34-Epoxy-6-methylcyclohexylmethyl-34-epoxy-6-methylcyclo-hexanecarboxylate;But-3-en-2-one;But-1-en-3-one;Methyl vinyl ketone;Butenone 2M+ACN+H;M+2H;2M+ACN+H;M+2ACN+2H;2M+ACN+H;M+2ACN+2H;2M+ACN+H Multiple NA;NA;NA;NA;NA;NA;NA 182.1177 229.5 4;4;4;4;4;4;4 182.1289_32.6 1460584.4 0 2156181.1 1947455.8 0 0 0 7481293.2 0 0 0 0 0 1472159.6 0 974122.5 1726265.6 0 0 0 0 0 0 1564601.1 0 1908320.1 1165879.1 0 0 0 2000493 2706117.4 0 0 3515886.4 0 1310719 0 0 0 0 0 0 0 0 0 0 0 1826200.9 1256921.2 0 0 3410519.2 0 0 0 2477613.9 2882365.9 0 0 0 2270356.8 0 0 0 0 0 0 0 0 5204030.8 0 0 0 0 2480880 0 0 0 0 0 0 0 616960.8 0 0 0 1102909.6 0 0 1857126.9 880642.7 821564.5 0 0 0 0 729639.4 1666160 0 0 936423.4 2291700.5 2080326.2 0 0 0 0 0 0 0 0 0 0 0 0 4664241 0 0 0 0 0 0 2427738.3 0 0 0 0 0 0 0 0 0 0 0 2991714.7 0 0 0 0 0 0 0 0 0 0 5811504.2 0 0 0 2730343.1 2431383.5 0 0 0 0 872875.9 3542758.1 2924188.4 0 0 0 718596.9 0 0 0 0 0 1530035.3 1182456.2 0 0 0 2169978.4 1713134.2 0 759166 0 0 0 2554250.9 0 0 0 0 1931196.3 0 1254119.9 0 0 0 1964699.1 0 0 0 0 2880044.1 0 2424125.9 0 2254150.7 1628031.2 0 0 0 0 0 1452970.5 0 0 0 0 0 0 673139.3 0 0 0 0 0 0 0 1221825.5 2152890.7 0 0 0 1885115.8 0 0 0 0 0 0 0 0 0 0 0 1094122.4 0 0 0 1408479.9 3139892.8 0 2496469.3 182.1289_32.6 C05341;C15699 beta-Alanyl-L-lysine;gamma-L-Glutamylputrescine M+H-2H2O;M+H-2H2O Multiple InChIKey=PLDCWKCPEXNWJH-JLDDOWRYNA-N;InChIKey=WKGTVHGVLRCTCF-ZETCQYMHSA-N 182.1289 32.6 4;4 182.1905_17.4 10563 0 1032697 0 0 0 0 8541632.7 0 0 10570539.4 0 6418224 0 0 4203377 0 0 0 0 0 2034105.7 0 14054602.1 0 1638390.5 0 9582794.6 0 0 0 0 0 0 0 3090787.8 1372959.9 0 0 0 0 0 0 0 0 0 0 0 1746319.4 0 0 0 0 0 0 0 0 0 3428684.5 0 0 612890 3336175.2 0 8040218.3 544404.2 0 0 2117388.3 923939.2 3695044.5 2857432.2 0 0 981174 896671 3087306.8 0 0 0 9024753 0 0 0 0 0 0 0 0 0 9476280.7 0 6091425.6 0 0 0 0 0 0 0 449429.4 450481.4 0 457199.2 459319.7 2187688.2 472044.3 477881.1 454193.1 1112612 466059.9 458300.4 439714.9 466539.9 469266.3 510874.3 1557603 492848.7 569517.4 434238.3 807900.4 436039.7 1606016.7 460171.3 429790.6 413809.8 425144.5 567916.4 970417.2 1520817 2240436.1 481724.7 445743.3 429546.6 426791.3 2761357 30395532.7 2032673.3 2941552.3 0 461707.2 456091 1392153.4 497465.6 437336.5 437284.2 431635.3 441944.6 423701.1 0 0 872388.6 0 8331467 0 0 0 75807.3 0 0 0 9465 858212.5 0 7657046.8 0 0 21723.2 2355148.9 0 10658934.8 928038.9 0 0 2576692.2 322867.9 76612.7 1756630 0 0 1326605.9 0 0 0 1696767.4 1495784.2 567070.1 0 76697 0 11143137.6 0 30723.5 189971.8 56634.6 0 135125 109465.6 0 0 940652.3 0 0 498789 3117836 0 0 1541263.8 0 9568217.6 0 0 739594 0 0 6689192.7 0 8146120.4 0 0 618012.5 0 0 1161465.7 0 0 5834991.8 0 130398.5 0 0 0 49498.7 3655526.1 0 0 1271801.4 0 0 0 0 0 8777840 0 1401064.6 0 0 182.1905_17.4 C14686 Dicyclohexylamine;N-Cyclohexylcyclohexanamine M+H Unique NA 182.1905 17.4 3 182.5118_118.8 5471778.8 6060840.4 6952350.8 5421722.4 4655515.6 4861196.4 4398153.1 4697642 3868329.4 4502946.1 2871280.3 2805371 3199835.1 3570107.8 4190127.7 3124746.5 3250325.1 4695220.5 2346454.2 3779855.6 3644187.3 2325263 3452256.7 2596282.1 3657500.9 6729565.4 6235407.9 4431847.2 3882724.4 2773774.3 3002227.7 3576640.6 3425342.7 5459661 3750178.3 4320612.5 3503032.4 3805005.6 3942293.5 3819800.1 2854267.5 3399988.2 1873265.9 4303767.7 3662739.4 5187765.2 3710289.9 3947597.1 6321616.3 4054373 7551175.1 9168863.6 5917181 6981731.8 4271708.5 3183971.4 3784513.7 3282038.6 2982599.3 3685925.7 3861681.7 3297038.8 2972020.2 4591175.9 3702055.4 4606856.8 3202707.3 4708197.8 4571901.6 4475717.9 2831708.6 2480471 3340034.6 4212597.1 6752801.8 6347404.3 3294878.8 2955912.5 4000901.6 3858622.1 4219956.3 4981315.9 3762763.3 3333988.3 3104186.7 4030066.2 4148805.6 2606532.3 4510244.6 3760584.2 3849951.5 4082153.3 3555707.7 3291078 2846316.3 4105938.7 4083552.3 4009437.2 5355353.7 5676202.5 6288350.7 6361982.8 4122946 3490980.2 3420178.4 3307829.4 4429262.6 3662396.8 3216482.5 4092827.5 3740411 3678335.6 4226270.8 2708806.5 2979030.7 4478029.4 3393049 3541602.1 4697409.4 3448419.3 2631334.6 4636628.1 3708931 5839663.3 4051883.2 4621437.4 3937897.2 2878462.4 3441405 4564109.5 3223961.4 3586693.9 4083504.5 4150817.1 2652466.2 2594114.6 4579428.5 0 4362528.4 4368954.9 4011815.7 3174248.5 3165984.1 4351330.2 4125725.3 2896698.5 7543971.9 6253700.7 8726447.2 5023926.5 6877589.6 3647630.7 3239458.2 4519645.5 3250654.4 3950327.7 3691572.8 3045034.9 3354448.9 2735611.2 4399071.1 2927444 2920693.4 2982926.3 2828717 2974180.5 3500614.5 4702455 4982636.9 3414862.2 4547650.3 3641819.1 4893989.9 8112115.2 4232349.8 4754135.1 3106447 4274227.1 4350947.2 3195556 5713871.5 4815935.5 4773180.3 3290753.8 4064682.4 3958719.4 2041220.4 4034351.1 3676770.3 3244925.4 4059941.5 4012393.1 4654091 5064351.9 3898799.5 3353322.5 5845191.8 5404988 7852536.6 8167492 6626834.7 4816064.9 4260846.9 2789239.5 5133332.6 3727490.7 3474860.5 3949475.1 3224777.1 2732626.4 3600287.1 3303272.1 4709204.4 4262175.2 2909293.5 4238088.1 3141148.3 4804756.7 4466503.9 5234978.2 3529215.5 3430015.3 4257711.2 6987702.7 3917594.6 3188116.9 3401517.4 4835421.9 3600252.9 4069160.7 4712055 4395482.2 4229365.6 1947548.8 4703706.3 4066163 3074377.5 4456532.7 3845354.2 2985936.4 4817081.3 1252051.1 3326662 5995358.9 4972953.9 5205234.5 4661141.2 182.5118_118.8 - - - - - 182.5118 118.8 4 182.8803_58.9 0 2991081.2 1989062.4 781960 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 829020 1055364.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1213178.2 1397819.6 2808450.2 3229623.3 1104024.1 1294051 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1946713.6 1026828.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 505563.7 0 0 0 0 1165025.2 1331809.8 2850555.5 2760103.5 1228765.7 1135845.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1315606.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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1111939.5 573479.6 857810.7 790989.1 1507515.9 731289.2 1016437.7 1105863.1 775879.9 0 1122130.3 0 790848.6 499232.5 843887.1 0 906685.1 911858.1 890328.3 0 1161824 662418.9 919502.9 917460.3 0 906659.9 1535827.7 680186.3 984537.7 1045935.3 1002230.1 873697.7 715863 675763.1 0 0 0 0 0 0 0 788654.7 537856.9 873050.6 0 699759.7 892503.9 0 0 855508.9 0 0 0 0 0 0 804854.8 1362495 0 0 0 0 1013088.7 0 1548371.4 0 1028864.4 0 0 551709.9 1621993 0 721111.1 1357252.3 1336815.2 588995.9 803816.7 0 1055086.5 1129939.2 0 0 0 1437267.4 0 182.978_294.7 C07598 Succimer;meso-23-Dimercaptosuccinic acid M+H Unique InChIKey=ACTRVOBWPAIOHC-UHFFFAOYSA-N 182.978 294.7 3 182.9853_289.4 164900050.2 225524780.2 41187647.3 16476044.9 79218087.8 364350329.9 44461762.9 46137807.6 230046501.8 29595427.1 54525977.4 37914056.4 68547198.1 21434469.6 58830829.1 37105339.8 0 0 83360072.9 19297792.3 46591787 0 40157986.9 25105855 169629096.4 10144480.5 24281873 125388419.7 92022943.3 0 0 0 0 0 0 16928696.9 0 24218140.6 102401947.3 47940190.6 0 51648947.3 0 83606334.2 31299564.5 18423051.7 22813002.4 0 18733899.4 2109434.2 15293692.8 15673354.4 70780219.3 22212386.9 0 33629655.8 37123498.3 76203442.9 27202380 59181499.7 43924368.3 19703790.9 148291120.9 113530405.3 0 248388290.3 15561395.2 380570822.9 89898379.1 0 112159839.6 0 44270454.8 192015708.7 67168845.2 47796215.6 22130874.2 18081255.1 1265435.9 13350772.5 89669242.5 92443753.2 15090455.6 0 9839876.9 129186285.5 17973888.6 12318753.2 13698349.3 10865292.1 0 61298200.6 114381967.5 24083482.2 16799768.4 12988883.4 149307271.1 0 4185275.5 19165044.9 21247544.6 50149532.4 45360417.3 169163570.8 77883973.8 28579371.3 20093623.8 23558455.8 88756242.6 27847256.3 182965717.4 83858015.4 265190732.9 27587375.6 71013273.7 34988380.2 61967356.3 30310868.4 22060606.3 35939077.4 31452088.9 40796187.8 34661247.8 0 25002416.9 16172384.8 20741704.5 15517347.7 18443621.6 27916558.3 29814907.7 14795493.9 20006997 30610034.2 17388058.9 30474373.9 21991916.1 50635753.6 61493065.5 20310833.5 122900052.7 25033581.3 18340147.5 18843511.8 24373816.4 163003281.2 365450434.4 114032949.1 12379111.9 40361546.8 226899590.2 23140324.4 204964410.3 23857889.3 134021037.4 15445457.1 102148500.3 19725811.8 306268886.8 96271796.1 22621935.4 51957772.2 28012552.9 19906599.7 17102043.9 113804022.1 16144125.7 20284059 15577096.8 20113584 11340597 24636408.5 39933041.6 279744355.4 19832248.3 14074913 17858541.1 18940993.9 20522171.4 24769184.2 19417996.4 13385573.1 14864006.4 53867841.4 12368105 14451142.7 152325719 153462070.3 77573922.2 109628767.6 16719073.9 16148532.9 15055715.2 23573961.4 11380929.3 104421755.9 21768553.8 128883066.5 12095066 124384705.7 38269698.6 32837669.3 38774191 78618337.4 39423289.1 32083370.2 71336976.5 35317081 42432376.3 38992491.1 37225823.7 38464885.6 497045281.5 39865960.4 32901232 96405281.1 88601873.2 27676296.2 36724730.7 46155109.9 33815013.8 45495743.1 81954253.4 26518411.7 35016275.4 35648035.7 29795947.4 30606277.3 32139898.6 42837111.2 81598824.1 27555614.3 40529301.6 136610832.9 58529210.9 39219059.8 37360874.1 34138486.7 38987999.4 35457750.1 35739273.1 73373790.3 34468945.1 32775163.7 27886583.9 32746984.8 30093868.4 182.9853_289.4 - - - - - 182.9853 289.4 4 182.9917_112.7 1491720.6 515657.7 324757.7 0 752880.4 289035.8 609482.1 0 373001.6 388091 441814.4 584376.5 368851.9 257135.4 320078.4 182297 191351.3 106076.1 312289.3 501726.1 347772.2 399166.7 122332.2 0 297992.3 46143.2 344260 0 199177.2 12872.5 703021.7 63424.8 180117.2 371710 0 298665.7 138220.7 298274 270697.6 222313.6 210754.7 29810.2 122030.8 188058.3 813096.9 229941 304677.1 659719.2 5560.3 38361.6 0 0 0 0 438912 0 243636.5 291382.5 220309.4 253109.8 0 186257.2 203605.6 258995.2 144671.7 0 582427.4 224559.3 269851.4 192882.3 0 296579.9 191171.9 1094282.6 0 0 0 192975.8 324195.4 191752.4 0 0 0 246993.7 403089.4 166008.9 199600.7 253091.7 233056.7 551369.3 1443068.4 170244.3 227131.4 142447.5 275312.5 224661.3 276878.5 13801.4 0 0 0 0 0 1666421.7 1449662.8 203060.7 0 284356.4 410555.9 217091.5 463162 943059.1 0 216102.3 735158.2 202173.4 207194.4 217806.7 302104.7 214833.2 466824.4 207797.6 177014.8 0 170914.6 0 330386.2 215321.6 268803.1 236262 242648.3 209212.6 0 267605.6 194507.7 197118 223404.7 371610 451871.7 242497.1 215997.4 231741.8 443781.2 226077.6 224480.6 239657.1 0 0 0 0 0 1401351.7 0 481163.4 0 305545.3 165171.9 210829.4 283421.2 131152.1 217504 157191.2 351653.7 225561.1 260861.4 733630.9 125458.3 245360 0 160600.6 183342.9 0 218677.9 0 93833.5 0 161282.4 0 200775.2 1330824.9 207071.7 205485.1 224947.8 238470.5 161863.2 214936.8 0 317630.8 488807.7 383383.3 184239.2 203506 262797.2 259224.3 581809 215817.4 0 0 0 0 0 0 0 397398.2 96798.6 124286.7 0 100753.6 141725.2 188738.9 0 663921.7 0 64712 112294.2 263694.3 0 78208.6 104511 106995.7 266162.9 1259064.1 0 0 645870.2 787057.8 518711.1 594020.5 206981.1 639655.5 710888.6 117317.7 151979.9 0 420586.4 139910.9 136371 132515.8 1032508.9 120393.1 453592.4 232357 361130.4 44970.3 0 935735.5 0 182.9917_112.7 C20209 Meconic acid;Poppy acid M+H-H2O Unique InChIKey=ZEGRKMXCOCRTCS-UHFFFAOYSA-N 182.9917 112.7 4 183.0055_48.8 1214858.8 0 3005794.6 0 2350558.3 2470907.3 2588231.8 1371395.8 5654065.4 3149045.7 3516425.3 4041587.4 3268348.7 2217929.1 2818648.4 1135395.5 2490485.9 3217471.7 5034241.6 3693382.3 2935846.2 3032328.1 2498718.6 1315552.8 3384948.5 1539455.6 1050221.1 2011481.4 2340351 2385452.7 2554454.1 1160488.7 1671499.4 3231070.5 2962294.8 1846514 1488837.4 2875685.5 2181491.6 3224046.6 2463405.8 3842192.8 2345323.5 1730822.4 3964283 1071471.1 842508.2 1254402.5 3187505.4 628143.1 13273612.9 0 1613373.4 2894695.3 3079834.2 2239960.2 2126040.7 2015160.2 1962615.3 2068746.7 2784810.6 3440962.7 1295785.5 2681250.9 3374018.6 2856212.7 975598.7 2226343.3 1769919.5 3030758.4 2571656 2438987.3 2244618.1 2511461.9 871964.3 8845577.3 3840052.2 2048019.4 3120490.3 2612840.5 2134624.2 2322728.2 10649338.1 944141.4 4118133.3 1079747 4353721.3 2142682.2 2069770.1 1879091.7 8542761.4 2344010.5 0 2183285.2 1130884 2273570.9 1784266.8 996496.5 1972961.8 2024371.4 0 1037325.4 0 4334402.3 4820460.4 4064752.4 1093678.5 3139950.9 1953701.7 2130327.6 3426200.3 4346302.6 3804754.3 2535206.6 6228856.2 4196352.3 3111687.1 3145493.4 4097023.9 3156863.9 1327604.2 3025832.8 2713850.8 0 4411344 4981872.3 0 1162478.4 6154172.6 2004203.4 2599422.1 2093703.6 914638.6 3608016.7 1756164.2 1806391.4 619121.2 0 3090159.1 819988.3 1343083.6 5453684.3 3100275.6 587785 1620301 5029743.1 0 0 1693221.3 12195609.8 0 2712431.3 3292629.8 1923829.7 2816755.6 1808142 1461018.7 1630780.6 7930709.1 3459867.5 1713261.9 1902467.3 1562896.4 1534245.4 1420640.9 2444715.1 2173005.4 5078137.2 1661834.8 1482729 1816917.1 2609977.6 1506617 944980.2 2344712.6 2498823.8 2553075 1612218.9 3180190.6 4635741.2 1959190.8 2341889.2 4340263.2 2964862.2 2212662.1 1905548.7 4840216.7 1540793.3 3204326.4 1911996.5 1569487.8 1736635.2 3408258.6 2590983 5340183 1699616.4 0 0 0 0 0 2904198.6 5227905.8 1380260.6 1786092 4978750.2 5645156.2 1898583.1 2308764.3 1951179.6 1785519 1739726.6 1107380.9 2153130.6 1416507.1 3819514.6 2873059.6 5328436.3 854358.6 2095497.4 3852399.6 907547.5 567569.7 417981.4 1571236.3 1992610.1 3406896.2 1723258.1 2750706.5 1474869.6 5214710.3 4692559.4 1135008.9 2693998.1 0 3000045.1 2509885.4 1853568.2 2249551.4 1480477.1 1829485 2400725.3 2968865.3 10449234.3 2756150.8 0 1514195.9 183.0055_48.8 C17941 2-Oxo-4-phosphonobutanoate;2-Oxo-4-phosphonobutanoic acid M+H Unique NA 183.0055 48.8 3 183.01_288.7 1966784.2 1089843.5 589626.3 982893.4 2333210.1 3447971.8 4085073.5 2578626.4 4447401 2403978.4 3860023.1 3021100.3 1823800.9 2200535.8 2881660.1 3159846.7 2264480.3 4899057.1 3221662.7 5077552.5 2271205.8 3760497.9 2981955.1 2747225.3 4195780.6 1147929 592269.2 2906773.9 2644787 2066342.5 2654436.8 3166389.7 3114955.5 2328412.9 2279831.1 3010758.6 2879324.3 2899459.3 2865197.3 2583899.7 2223886.3 2729727.6 2611333.9 2849783.8 2885788.9 2493319.9 1884887.6 2693982.5 1655320.8 1458373.7 1005843.2 1007272.2 2029278.2 670923.5 1093689.2 1990455.4 3564338.1 3000825.3 2980497.7 3192791 1938111.3 3052046.8 3989055.8 1811090.3 2853802.1 2361114.4 3556385.8 4026324.3 3722721.5 2859225.6 2485040.7 2721107.4 2570090.6 3201898 841633.1 651266.8 2182586.7 2859033.9 3064328.2 2571044.2 2817297 3794372.4 2413842.2 3314441 2786269.3 4115432 3372742.2 2637115.6 2557534.4 1980890.7 3172127.5 2768388.7 3495030 2035741.8 3335780 3219634.1 3758713.5 863637.2 415900.6 825351.9 245081.6 1199463.9 763772.9 2957472 2994239.5 2498840.3 3854060.2 2517153.8 2505248.2 2245346.8 3700322.1 2809779.5 4112566.7 2201943.1 3222647.2 3028155.6 2488808.7 3288887.1 1920001.6 2719843.4 2951838.5 3078301.8 2535144.5 916627.1 2518856.8 2228160.4 2634385.6 3127247.9 2442246.9 1234332.3 3909401.9 2881291.8 2707495.3 2524227.8 2229486.7 2411967.5 2361087.1 1257289.5 5025130.5 1815065.7 4252961.3 1891299.7 2730632.4 3063842.8 3244859.6 4093435.9 1922736.3 1053621.9 0 756874.4 89476.1 2035979.7 1956859.9 2673199.8 3367793.5 2479525.2 2115249.3 2195114.3 2761552.4 3018673 3508368.1 2996910.9 4081376.6 2689424.9 3214326.5 3809453.9 1463982.9 2205954.5 1834040 3005033.8 2095483.4 2795028.5 3729371.4 1491329.5 2408418.5 2173525.9 2865324.7 4438396.4 3053922.5 1234684.8 3443265.2 3423407.4 2693366.5 3041296 2491448.7 2469115.4 2377707.6 2324435.9 3258412.3 2110411.4 3859468.2 3599764 2427711.1 2915153.1 3401122.1 4663718.5 857542.6 1234404.8 1103997.2 499608.4 1030305.9 809649.4 2575081.9 2977191.4 3417777.1 3132269.5 2839106 2675108 2921482.8 3408113.8 3235777 2888440.1 6213659.9 2583422 3834554.8 3920852.6 2322307.6 2740408.7 3929156 3217284.4 2447329.8 2816851 1233423.8 553846.3 2734226.1 2747889.2 2548039.8 2239971.1 3733753.5 3051204.6 2204511 2476325.7 3467128.6 2769005.4 2715099.3 2747354.8 1957645.8 1815807.9 3028740.3 2774952.5 2795914.7 2475718.7 2796960.5 2259129.5 1636508.8 929045.5 2040782.8 183.01_288.7 - - - - - 183.01 288.7 4 183.01_94 7251307.7 4403288 3557655.4 3928320 4051712 3776966.4 4143817.2 3795933.7 3636485.8 4141592.4 3733364.9 3686007.4 3304182.4 3743022.4 3234235.9 3040881.5 3125016.7 3700456.3 3652050 3316065.1 3414480.4 3595032.7 3304000.2 4021822.9 3142862 2449717 930672.2 2810920.5 3040548.5 4074051.2 4539508.2 4318643.6 2803258.9 4709561.6 3168453.1 3340557.1 3187107.7 2549567.7 3675487.2 2270881.6 4225865.7 4244862.8 2901298.1 3820874.3 3815159.6 3180194.1 3134401.4 2710782.3 2452853.7 2015408.2 646946.9 1071881.2 1509403.6 1661503.2 2216275.1 3771894.5 4153106.6 4102581.8 3564532.7 4260638.7 3717218.5 3896407.6 3456335.1 3122526.7 3240288.2 3083379.7 4058944.4 4737901.2 3471866.7 3750220.2 4287331.8 4373275.2 2909163.5 4610273.1 2357011.4 961704.5 2951733.9 3508435.4 3644892.6 3290532.5 3921294 3670245.4 3476049.3 4212383.2 3639523.7 3499791.8 4486044.1 3247354 3029336.4 4036858.4 4715816.3 3141561.6 3257831.7 3522313.9 3373182.6 3696609.7 4888225.9 2111713.1 1539199 879161.3 1510397.8 1052524.8 766459.2 2278997.2 3637488.3 3042872.7 3646306.1 3089275.5 3234891.8 2889337.3 3820719.6 3845486.4 3088571.3 3791123 3365699.9 4718644.5 3487995.6 3415722.1 4033062.7 3639129.7 4403554.9 3439009.2 3407426.5 2115753.7 3672854.2 2859992.2 2878253.5 3244208.6 3573835.8 3673956.1 3662882.8 4944988.9 3310687.6 4382138 3529849.9 3660429.1 4168842.9 1931684.1 5074323.7 2906098.6 5265500.5 3273990.6 3517069.3 3846677.5 3963242.8 3734051 2106893.3 1085449.9 0 585707.1 864851.8 3447051.1 2886229.7 3984176.8 3875754.3 3548869.4 3838979.1 3373287 3959733.5 4258834.2 3458432.1 3832446.8 4214429.6 4682643.2 3131551.3 3439683.6 5105923.1 3982134.1 2906118.3 4268444 3071933.8 4679885.7 4317701.5 2087052.9 2467433 2932931.3 4832564.8 3629967 3371708.6 3268239.4 2606043 4987229.3 3210705 3254992 3996747.4 4018280.4 2868103.6 3726803.5 2810549.7 3266394.3 4647221.8 3534049.8 2650289.9 3427482.9 3085163.3 3298256.4 1487656.4 1891573.1 1662321.1 1536793.3 1087640.9 646487.2 3985155.7 3223463.6 3236735.5 3793319.8 2875361.2 3860757.8 3426040.2 4757881.1 4364185.2 3363008.4 2983447.6 4045459.2 4112009.9 3717634.3 2843330.3 3428277.3 4041223.8 4496526.1 2887924.8 3290427 1647728.6 413488.7 2619626.8 3084159.4 3229364 4546018.3 3373228.4 4281674.9 3713861.4 3460780 3641796.5 4306533.9 2832986.6 3751729.4 3383882.4 3744715.6 3397992.2 4153227.5 4327474.2 3877738.6 2664041.9 4163592.8 2744968 2429967.5 2636475.7 183.01_94 - - - - - 183.01 94 4 183.0302_99.7 928369.4 1994420.5 1295381.1 2488592.5 1985268.5 0 967935.9 0 1188631.9 770574 913721.1 479062.5 387211.3 0 1091949.9 623080.5 848935.7 1365759.8 469305.5 943150.4 0 676167.9 873778.9 0 986751.8 1804758.4 1948344 478887.9 918172.3 1078652.2 1098116.3 574045.7 832725.4 895158.5 763390.5 0 960120.8 1063996.7 680640.4 1432183.2 908481.2 1161829.9 1182652.8 728250.4 0 1065541.1 653306.5 1013825.6 1669657.8 1161854 1661664.9 2976487.1 1745534.4 1876771.9 880063.8 919582.4 1032845.3 894979.2 1176409.9 833585.3 1554988.7 1184187 1373554.9 927195.2 1527134.5 1141681.6 876420.9 0 647631 1212569.5 0 0 1204157.8 903330.2 2197249 1505825.8 758653.7 1342361.3 408846.3 1104733.7 0 1230328.6 1161928.2 885073.8 880808.3 804264.9 669365.7 883451 1087088.6 1122926.1 1277672.9 713439.9 236347.3 779674.2 1113090.2 471177.3 927355.1 1108236.8 1140501 1743801.7 1861755.9 1562867.7 1812510.3 635940.9 1020655.4 594229.6 0 1033958.4 1251432.1 1030159.2 1280441.1 1095187.4 1226876.7 793013.4 998776.3 998101.5 774104.8 799794.6 827716.5 1266334.4 869841.6 1068904.9 1003360.3 1422809.9 893796 702960.7 1583164.9 935257.7 826033 774124.5 232272.6 871436.6 962603.3 1157539.1 784432 731790.1 476378.5 0 1150204.2 1392390.8 0 909143.5 1016040.6 1059763.1 1379452.3 2016128 2592395.7 2060421.1 0 3613311.4 1973716.5 579023.1 0 686917.1 623515 735583.2 699261.2 864241.3 0 1135766.9 1146856.9 1325235.9 1474851.7 1252524.6 1145322.7 1608358.4 939344.7 1205532.1 1345024.5 1123926.7 1076092.7 927658.6 717172.1 1268430.2 714568.6 737458.4 954148.4 0 760612 1326087.9 1028764.8 690728 677609 1003166.3 819087.9 1070595 0 628001.4 1004268.8 1112240.2 1116045.5 1272890.6 995512.1 1451378.7 913543.8 706969.2 1360160.8 803401 1071943.9 2156906.6 1691056 1807446.7 844597.7 1472568 912438.1 1228978.8 953078.7 1314968.5 1171354.2 496295.8 1647126.7 1498061.3 0 1199950.2 1687374.9 1321132.7 1790772.7 1650304.2 989958.7 1153940.1 1488651.2 1096579.3 1540902.5 1646650 499342 800668.2 787042.1 647163.3 571676.9 478985.6 774035.1 579985.9 0 445123.8 1466682.1 731967 773644.3 774299.8 591750.7 587968.3 606350.4 651850.4 872765.9 1081182.7 783919.4 1094168.4 564014.1 183.0302_99.7 C01853;C06680;C12325;C14097 Stipitatate;Stipitatic acid;36-Dihydroxy-5-oxo-136-cycloheptatriene-1-carboxylic acid;4-Hydroxyphthalate;35-Dihydroxyphenylglyoxylate;2-(35-Dihydroxyphenyl)-2-oxoacetate;2-Hydroxyisophthalic acid;2-Hydroxy-13-benzenedicarboxylic acid M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA 183.0302 99.7 3;3;3;3 183.0352_103.9 20023674.2 38319280.9 29435370.5 28424266.2 21423059.8 15141396 13432403.7 9208219.3 12618084.6 11873392.6 12243633.3 11599787.3 11658403.9 10619728.5 13700569.5 13130424.9 15591284.2 17274717.1 13210770.9 13056004.8 12731693.5 14522618.3 14744811.1 15495656.5 14394719.6 31648822.6 31764029.7 12405897.1 16732056.8 17403777.2 13296771.8 15531589.7 15128575.3 14894752.7 23858634.3 13578693.2 16662196.7 15269387.9 14121690.8 15383872.4 16445036.2 18423014.1 18305190.2 20139578.5 18557123 23201840.4 21938198.1 21945019.3 24434027.7 21337381.1 47085448.4 53338151.3 33321853.5 33285704.4 13610170.3 15457461.4 15122937.2 15935737.9 16226302.5 14934157.7 18816297.4 16512238.8 18232883.1 15831332.8 20108224.7 18321003.1 16924393 14646704 17233325.9 19460522.8 13790908.6 13877290.5 14624891.7 15440333.2 35907557.1 33950760.5 14428796.8 18570609.7 15259775.2 16110859.5 14796569.7 19259601.1 22362652.3 16625791.3 15733197.3 14993662.5 14432238.1 15762305.1 15734533.9 13384123.2 17425723.5 13898526.9 10861506.2 15471792.2 16422467 15540360.4 14303115.3 24035589.5 24489421.2 32748064.3 38951896.7 28504053.4 31817384.5 15163416.5 15276890.9 12958312.3 16201578.9 12619705.5 16482932.5 18824003.6 18881590.4 17742899.4 17211970.8 17340668 18951668.5 13789710 13435196.4 11867760.9 15160697.1 13887501.3 17691808.3 17200799.3 15453460.7 27011161 17428538.7 14539286.9 26696811.3 14454552.9 12818368.5 15482350.3 11878204.3 13261579.2 16852184.8 16467852.1 12954249.8 14055074.3 13776363.2 38911570.9 13871806.9 15429853.4 17325997.3 13701083.1 15688621.1 12655982.2 17546617.9 22589638.2 41084340.3 37110566.3 30495174.9 30912569.3 48841228.4 7143313.7 13161076.4 10955869.2 13025857.1 12551775 13079690.4 15733138.1 11432953.3 18536298.4 17243155.8 17524361.4 14674858.1 11713956.6 16585286.7 25846476.8 14705158.2 13724637.8 18266574.9 19937779.3 16528873.5 18842852.9 14045438.8 34852414.7 11081290.3 15198797.6 18192837.3 15049348.5 15603010.5 19640974.4 19371172.3 17188382.6 13042090.7 17233790 17112379.9 15190726 17186092.4 14032524.1 21549837.9 15987105.8 13308337.6 16248953.6 16297356 15532416.9 16663161 17334732.7 37091999.6 29786437.3 30419382.6 42906469.5 30653550.4 36771903 16034823.6 23110070.8 17372326.7 19118745.7 20397380.1 17489671.3 16233989.8 13778524.2 13605624 20046857.7 8280886.6 16104788.1 15562911.7 19153558.7 15648470.6 20155346.8 14133490.4 13980598.4 17570108.4 18950117.5 39881171 36131390 19477531.1 16869146.9 23117706.9 17290518.7 14802881.3 15292321.4 15940053 12201846.3 14061391.7 14387653.7 15091912.9 10530628 16903540 18493693.8 12752629.6 15072920.6 10314155.7 15880620.9 13186481.4 17085745.2 17365568 20745440.4 12479338.8 183.0352_103.9 C18667 Methamidophos M+ACN+H Unique InChIKey=NNKVPIKMPCQWCG-UHFFFAOYNA-N 183.0352 103.9 2 183.0616_83.7 1399346.3 2675395.4 1887838.2 1452501.7 1912122.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1186256.3 0 27815 0 239255.5 0 1866699.6 0 0 0 3792753.3 0 0 0 0 208776.8 0 0 2501647.3 0 0 0 2955670.9 0 0 459117.4 0 0 0 1634800.1 2538163.4 3862027.1 2367311.1 2102770.1 0 0 0 0 0 0 0 641074.4 634620.6 0 0 0 0 0 292351.3 1002530 0 0 1859674.1 290998.9 4182730.8 3562956.7 0 604101 556194.1 0 3338705.3 929029 887383.8 762494.2 917676.1 0 0 0 2823299 272983.3 0 0 0 449947.2 1883930.2 0 0 1954781.2 1876169.4 4623892.6 4598001.3 1663060.5 1521533.3 441626.5 836807.9 1015837 893585.8 399354.9 0 0 0 382209.2 0 0 0 0 0 0 231745.3 0 0 2749413 0 1055247.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2494428 0 0 0 0 0 1855562.3 1890139 6637740.2 3475755.7 6341845.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2677558.1 0 0 0 0 0 0 0 0 0 0 0 1324111 0 0 0 467484.5 0 0 0 697260.6 0 0 1223408.1 368620.8 2731684.1 2144954.3 902765.7 819369 0 0 0 0 0 0 0 855882.2 0 1792645.9 0 0 0 0 0 0 0 0 2466866.7 0 1344453.4 1554411.5 0 0 0 0 0 0 2374686.2 0 0 0 8193930.9 0 0 2303005.9 897736.6 0 0 0 0 1070768.6 782038.1 1404987.4 0 183.0616_83.7 C08722;C10522;C12222;C13692;C14519;C17243;C17939;C18254;C18267;C18268;C20267 45-Methylenedioxy-6-hydroxyaurone;Pseudobaptigenin;Hydroxysanguinarine;Pentylenetetrazole;Pentetrazol;1-Hydroxypyrene;4-Methylthiobutylthiohydroximate;10-Hydroxycamptothecin;Pyrene-45-oxide;Pyrene-45-epoxide;Pyrene-12-oxide;2-Hydroxypyrene;2-Pyrenol;4-Amino-5-aminomethyl-2-methylpyrimidine M+2ACN+2H;M+2ACN+2H;M+H+NH4;M+2Na-H;M+H-2H2O;M+NH4;M+2H;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+2Na-H Multiple NA;InChIKey=KNJNBKINYHZUGC-UHFFFAOYSA-N;NA;NA;InChIKey=CDYIVSAQQUIYKS-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA 183.0616 83.7 4;4;4;4;4;4;4;4;4;4;4 183.0783_55.2 210980105.1 101376403.6 109866604.5 111530888.9 200965376.8 109678794.7 100444120.4 103337677.5 99359885.9 105906714.7 99142717.7 112642263 136918723.8 119773901.4 102244207.4 110705439.6 109563666.4 105266588.7 87592376.2 101217042.9 109367805.6 110162847.5 117455111.1 106755947.2 114595598.4 86407093.2 87137518.3 106987912.1 103451219.3 98178978.9 113359118.7 112441741.1 101062931 115402486.6 106145580 111171810.7 104335945 109378611.7 102347615.3 125977864.6 141385031.7 109507468.6 119595633.3 208477892.2 184398564.5 160370969.3 205257657.6 231085985 96497759.1 95135930.9 169030863 134548128.3 91682481.6 111844028.5 125432281.9 104986087.9 141060620.4 132720869.9 163663910.8 111074260.3 97325536.1 64087628.4 119437755 149840027.1 85608791.2 96285646.5 120129352.2 137843823.5 112581913.9 90988583.7 101079560.4 117850868.3 126650424.7 130774349.4 96570780.4 77223559.5 154810020 98082594.4 123382795.5 122923915.7 131797705.4 144803252.1 150757372.8 163691578.7 165936139.1 127808569.3 123063981.8 144653917.5 106720259 151932459.8 135746163.9 149485996.3 131270711.1 142420287 158092698.4 143088473.6 139741316.3 68026508.3 74503626.8 64057864.2 108214116.2 94650133 91332531.1 81405661.3 122811289.5 122588871 122456322.2 116449029.6 128991241.2 112935120.2 114915124.6 119411393 106055793.4 125861877.2 114346808.5 131403095.9 116440887 130369196.1 119566034.6 118789209.5 143729026.1 105507204.1 119832161.7 100122932.2 117840067.8 122544534 103381674.6 129986181.7 121996813.4 122714066.7 115136137.5 118508929.8 125262825.9 112458938.6 137915603.9 107780407.6 110041388.9 313471033 111137460.6 229545829.1 159027749.9 109812546.7 176301629.8 165387841 123762994 101556722.7 126242437.9 116068434 106721173.8 120895763.4 129393103.4 96825197.3 80510890.5 76439873.6 133274157 21201873.5 135523763.4 141516601.9 191954403.6 138881575.9 120112267.4 147292461.8 165185720.4 128114507.7 91479346.2 109200975.8 146638373.7 141065065.1 52646022.9 139625521.7 173891147.6 123513849.6 127496877.2 93861008.5 76748382.6 114844879.5 143414194.2 84184203.5 87164907.4 127964702.7 125111854.5 124695332.4 116779940.2 151768956.1 149098530.3 131574479.8 125753940.2 128847292 145115937.2 142158051.1 153683229.3 145324824.2 178506883.2 106528570.9 104262116.5 134705999.4 124462114.5 76136021 79840419.5 128195257.4 81255261.2 86633443.3 75767898 96423203.2 101855140 99608856.9 127896819.4 99351186 124888032.9 169220907.4 109232031.4 137833821.1 90763907.9 115358927.9 137092995.9 133382935.9 132142927.1 121045578.9 165541079.2 100997595.3 136020502.6 117742633.1 116451706.6 77215906.8 112841760.1 121926828.4 108761960.9 131593334.7 186545758.9 140806841.9 123520197.9 106105209.9 152751107.2 183122213.4 87610205.2 157759046.3 150831726.1 107192855.8 111770480.3 159978993.4 113811830.6 121460974.9 167886248.6 87409011.7 82076160.8 105595997.9 129781752.9 183.0783_55.2 C03113 Diisopropyl phosphate M+H Unique NA 183.0783 55.2 3 183.0846_55.2 11714270.8 11422199.8 9089717.8 9075358.3 15834302 11367238.9 12066717.8 15737883.1 10589959.4 11470808.3 6432483.7 10940535.5 11472292.9 15348870.2 10365385.3 11581707.6 14638220.4 17331748.6 5785519.1 15741653.9 9441813.8 11370193.7 12474577.6 10268426.6 11385888.2 10013588 9192311.3 5245546.9 11066455.9 7356905.9 17285802.8 15420197.8 11783066.9 8472137.7 15626789.5 11667043.2 13512080.9 10734583.1 13246291.5 12094031.5 7980248.3 12081993.8 11459926.9 17789784.5 11468099.2 11041184.4 14507053.5 17166953.2 10460603.2 9601666.9 11129755.4 12074105.8 10243391.8 11383878 10508285.3 7630940.5 10496336.9 11619907.8 9178100.1 16468027.1 12766561.2 18151501.1 6656982.3 10768794.3 10896427.9 14203185.8 15589717.9 12656454.7 8568926.7 12973257.3 20279408.9 12062478.2 10650665.3 10044959.1 10025032.6 10481029.9 9867865.1 10026021.5 9760985.3 12604129.8 7395347.5 10965810.7 8758194.4 8549312.4 10743749.5 16130687.2 11351259.3 7713733.5 17349755.4 13712245 15405677 9351771.6 15326864.9 9112434.6 8897624.8 9921886.6 13134032.2 10302371.5 10028069.2 12562876 10149070 8867287.9 9106237.2 10604964.3 7858992.7 7135147.3 13988552.8 8601853.2 12274371 12552775.8 11321450.5 8225054.8 12353304.7 13441587.9 11654953.7 8512686 11818287.1 18493396 8702835.1 15605809.8 12914370.4 19448267.8 16928582.7 10023917.5 10872424.9 11937514.4 11151292.9 13032918.2 12429598.6 12971462.4 12575567 10129913.6 21162299.6 10823077.3 12740695.4 8478007.3 13772808.9 15843027.9 10978367.4 12578717 14113948.5 8341536.6 13782292.6 13840360 11814240.8 10785822.9 9675267.1 8987646.2 11357076.4 11273946.3 11116956.4 7786174.6 10006334.6 7200383.8 9983318.9 14511805.6 12504256.6 15128519.4 14754521.7 13143644.6 12291548.9 15361777.5 10772602.4 13875677.5 9480871.4 10506625.2 13022053.6 10273748 11504898.6 14519657.3 14900478.4 8990549.2 9078977.2 9710497.3 8137520.3 12934586 11544397.4 11553135.1 9180238.1 13437291.9 12324945.5 8335178.4 10006855.3 12552362.1 20185386.9 15864460.9 8584064.5 9672291.6 8859443.3 14808928.6 12893716.1 13634937.7 15107190 19080140.7 8786543.6 13797520.6 10149132.8 6017252.5 10723200.7 10769134.7 8505547.3 8929337.8 12131451.1 9302665.8 11764945.9 13162535.3 14344524.3 9182136.4 12278229.9 11202474.2 9990475.9 9143416.3 15956459.2 15243298 16232268.2 11259902.1 16368349.1 9903884.8 8393589 12952165.4 13582634 16828013.2 8807112.1 8588372.5 9190948.8 14306837.2 7705655.3 18176528.4 9207535.6 12989979.8 10109445.1 11091990.2 8577856.7 9196221.4 10217733.1 11665472.9 13118326.7 14248889.5 10935786 14716558.7 13725135.6 18789445.8 15868355.5 9368975 9048312.9 11349962.7 9245673.6 183.0846_55.2 C01536 Tyrosine;3-(p-Hydroxyphenyl)alanine;2-Amino-3-(p-hydroxyphenyl)propionic acid M_[+2] Unique NA 183.0846 55.2 1 183.0994_17.9 0 0 0 0 334291.7 0 0 9342886.1 389064.5 369299.3 4195984.9 366300.3 0 0 6604491.6 339284.5 437813 0 215598.2 437496.3 380212.7 4436016.8 392104.3 312197.8 0 443116.3 0 1151406.4 4868706.8 3071175.5 366031 339244.6 398053.9 352793.3 374243 432751.1 335358.9 0 0 355282.1 297350.1 374331.1 391819.2 0 0 333505.5 0 0 0 0 0 0 0 0 0 0 0 4544506.1 0 0 3517363.1 0 1741635.6 0 0 0 0 0 0 0 0 0 0 2933359.3 0 0 0 4306882.1 0 0 0 0 2242254.6 2235984 0 0 0 6074972 0 0 0 6286428.4 0 3651812.1 0 0 5099203.7 0 0 0 0 0 0 0 150483 3343200.2 173687.1 207145.6 237332.6 0 6530088.3 189144.7 0 0 0 5898146.5 144289.4 452990.4 253995.1 0 0 206840.4 0 214790.3 255197 0 200719 0 0 0 250710.6 619820.5 0 237750.6 0 6170395.9 236307.8 416143 0 159381.5 216086.4 0 5244527.2 0 0 0 0 0 0 0 0 0 0 384484.7 353761 0 0 0 0 0 0 0 400745.9 393236.4 5817659.1 6047322.2 6562949.5 7287728.6 0 0 0 346325.6 339540.7 0 296381.1 0 0 335766.7 308949.1 0 392448.6 0 0 0 378623.6 248222.4 302141.5 0 382729.1 332802.9 370011.9 321044.2 0 351439.4 0 406199.9 0 259703.8 0 0 0 0 228850.3 313386.8 0 0 0 0 0 0 0 331462.9 358622.8 0 157484 289668 0 0 0 0 321404.3 0 0 0 0 0 0 0 4477252.9 0 0 0 6519233.2 0 383077.2 371100.5 0 0 0 0 0 0 273188.6 0 0 0 0 183.0994_17.9 C06936 Dacarbazine M+H Unique NA 183.0994 17.9 3 183.1017_229 1962759 977478.8 2456914.7 2412367 1171995.4 832505.8 2378011.1 2416577.4 1264532.6 1682516.4 744439.3 579688.9 1204200 1628176.8 1432349.8 1637667.3 1943682.9 3611939.2 1393854.8 1563537.6 1632201.2 1094607.7 1060888 971095 1884140.3 1290068.5 1595505.4 1578489.8 1565215.2 1676075.4 1250259.5 2413187 1674040.3 1845482.8 1734492.6 3776041.1 2091756 3146716 2058002.3 944877.6 3475977.6 1696518.4 2046753.4 1769734 1699325.4 3515279.2 1660588 1678681.3 2243220.6 3463311.7 1430897.3 3316921.6 1394255.1 3182879.4 1393156.3 1767589 1794341 2235891.5 2728631.2 1706657.3 1721587.8 1376275.8 1931887.8 1278085.8 2917519.7 752420 1513721 1542233.5 1452183.5 2705931.8 2608290 3142149.5 1309694.5 2126737.9 3221268 3681961.5 517691.7 2236367.6 1131050.5 2555053 2461368.2 1093355.2 1141320.3 2058011.7 2179827.7 1998834.5 758260.9 644870.7 1355815.5 2090688.2 1500054.1 2024016.7 1062103.1 1046044.6 1626856.9 821980.2 843291 2295754.8 2239095.1 1922219.6 3198448.4 2104022.4 1944979.4 1297580.6 870186.9 1986708 826803.6 1564954.2 1109187.7 2071506 953309.6 2362932.9 2875880.1 2799155.3 1306726.2 2290791.6 2343367.4 1212395.8 1533055.7 1649096.5 1367601.1 2013964 1146059.1 637047.3 2018785.1 911630.8 2129413.1 485309.1 745180.9 1605972.2 1777765.7 1606649.7 1375218.1 1587146.2 1445303.5 1912093.3 1463653.3 2478154.9 1793860.8 1260045.2 2145646.6 2514272.1 2389864.4 1686024.4 2013986.2 659786.4 3553456.4 2986971.3 3252104.1 2053415.1 2871779 782835.3 1746245.8 889576.4 1633186.9 2528720 1062072.9 1603165.6 1811310 1642619.1 2079910.7 2395915.4 1229910.6 1545134 2069766.8 1222379.1 1343642 2197909.5 1929627 1679459.3 1923146 2367135.1 2424203.9 3410172.1 1587361.3 1321107.5 937360.4 795284.4 2993118.9 1346132.6 2179374.1 300299.4 804517.3 1463623.1 936559.4 2350714.4 1360315.7 2011290 485269.7 1960919.6 3027705.8 1808628.5 2600062.7 2361657.8 1954072 2127615.3 3249417.7 1704479.3 3565838.5 2158588.7 2923062.2 2395393 1639190.1 816823.5 1747933.9 1764874.5 1964521.4 1766107.1 1718532.1 2437744 925149.8 3034783.7 1888965.6 1859830.4 2108138.6 1216548 1743529.4 758406.4 1098309.5 968117.5 3133012.7 2785758.7 4281385.6 2365196.7 1049129.6 1824838.1 2852800.3 618869 890315.5 1715128.8 2206848.4 2713899.9 1103982.6 1853733.5 1014808.4 1602219.3 1318663 1230180.8 2400373.2 835880.1 2023857.3 1039458.8 2456300.9 1994863.6 3208992.1 1940861.2 2572627.8 183.1017_229 C02952;C06070;C07159;C10448;C17822;C17823;C17825;C19351;C20271 5-Oxo-12-campholide;()-5-Oxo-12-campholide;Iridotrial;(1S2R3S)-2-Formyl-alpha-(hydroxymethylene)-3-methylcyclopentaneacetaldehyde;2-Oxo-delta3-455-trimethylcyclopentenylacetate;2-Oxo-delta3-455-trimethylcyclopentenylacetic acid;Dihydroconiferyl alcohol;4-Hydroxy-3-methoxy-benzenepropanol;345-Trimethoxytoluene;245-Trimethoxytoluene;(-)-Asarinol B;Bis(23-epoxycyclopentyl)ether;(1R)-223-Trimethyl-5-oxocyclopent-3-enylacetate M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA 183.1017 229 3;3;3;3;3;3;3;3;3 183.1017_25 4977308.4 2934694.2 1148214.7 1382314.9 1309206.6 1431045.2 2152547.8 2267889.9 1799248.5 1989065.4 7771572.6 1310905.1 1480829.5 1584163.2 1300352.6 1605257.3 1627543.1 1610985.5 3408641.9 1870520.5 1354795.4 1175180.4 1838976.7 3032788.3 1954789.9 1624538.3 1332912.7 2512741.9 1422552.7 6852841.1 1749442.8 2137786.1 3953604.2 1271451.6 1366787.8 3299281.2 2887373.5 1430453.7 1431695.2 1209367.3 2298930.5 1322658.8 1527706.9 1752072.3 2076346.8 2008649.6 1665071 1691328.1 1315593.9 1742878.6 3023378.3 5158855.3 2154626.5 2300822 1874756.6 2247328.2 145754.9 3204294.1 2936128.9 1064119.9 2710508.7 3548634.5 2598224.7 1994846 1419678.9 2455132.9 1046018.2 2261450.4 2095116.4 1505147.8 4461895.9 1219859.6 940177.8 1840419.9 1669401.2 2583050.3 1220523 1339398.5 1140917.2 1895622.5 2443613.8 1356334 898140.3 1622992.8 1540069.8 1971289.4 945298.8 880002.1 1783166.3 3345795.5 3287158.5 3436580.8 507341.8 448844.8 1275515.4 1857425.1 2456211 1405676.6 1397245.3 5691202.6 3138986.6 2205890.8 2047987.8 1475815.2 1025921.5 1322723.3 772700.4 1333217.3 1271453.3 604649.8 2491977.9 2925615.7 2297871.7 2690362.3 4932668.4 1864139 3389179.4 3920497.4 1795276.8 992946.4 1992596.1 5601803 1572609.5 997324 646760.3 2262485.4 781612 1687124.5 2757458.1 619336.2 1065825 772379.9 3793534.5 1436626.4 672336.3 1976541.2 1559234.1 1197021.1 2174562 1718238.2 1552515.9 1702303.8 2731450.8 2209142.6 3613521.7 1212973 2605552.3 2226598.3 6074894.5 5562040.7 2517319.5 1037663.9 2380353.7 2333816.2 1115814.1 1908906.2 2722524.7 3138972.9 1906664.5 1083666.7 959952.2 1711365.5 1759911.9 937255.4 3806891.7 137745.5 923589.3 1316912.5 4326371.1 2299692.4 1771283.1 1262886.3 822264.5 2804498.4 490132 3370043.7 3897945.8 296140.7 2396437.8 4048940.2 1696869 1822188.5 768375.8 1637034.6 2485930.7 1490085.5 2176404.5 2693305.7 1162662.9 3441920.4 1624895.6 1280190.2 1332670.2 2323959.2 1743504.7 2583351.4 1719269.5 986588.8 4572444.8 3711329.2 2358170.9 1660753.1 1588860.5 1511039 1058357.5 2233677.6 2258777.9 1100171.1 1898937.8 2453727.6 1916720.2 2912036.7 1527448.6 2392071.7 2101083.8 920831.3 1673926.4 1556339 1701892.5 1113718.4 1099911.3 1054508.4 1546759.1 2754923.6 2242304.9 2016314.6 4027149.1 2147226.4 976742.1 2872780.4 914008.8 2602666 1425331.7 1641581.6 894702.8 1096908.2 1490322.8 1631733.6 4307122.2 1000138.8 1964763.2 2445395.6 1644118.5 1838411.2 903575.4 6833764.7 6948732 183.1017_25 C02952;C06070;C07159;C10448;C17822;C17823;C17825;C19351;C20271 5-Oxo-12-campholide;()-5-Oxo-12-campholide;Iridotrial;(1S2R3S)-2-Formyl-alpha-(hydroxymethylene)-3-methylcyclopentaneacetaldehyde;2-Oxo-delta3-455-trimethylcyclopentenylacetate;2-Oxo-delta3-455-trimethylcyclopentenylacetic acid;Dihydroconiferyl alcohol;4-Hydroxy-3-methoxy-benzenepropanol;345-Trimethoxytoluene;245-Trimethoxytoluene;(-)-Asarinol B;Bis(23-epoxycyclopentyl)ether;(1R)-223-Trimethyl-5-oxocyclopent-3-enylacetate M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA 183.1017 25 3;3;3;3;3;3;3;3;3 183.112_46.6 3476182.8 3342702.1 1261089 1086708.4 239080.1 701141.4 4939451.6 3056640.9 1097623.6 5357234.1 1030263.5 1306333.4 3162249.7 1129250.7 4254308.2 0 114416.7 979482.3 2492494.3 933157.3 1910500.2 653676.8 3708988.5 1361855.2 1453333.3 2409890 1741021.1 1252840.2 738069.2 1166597.3 166864.3 4074961 4255346.5 2534390.9 46994 4081294 1358651.5 1431586.2 1200557.3 2889494.7 1076108.2 1234724.8 3297966.6 131077.2 5866261 888700.4 0 1573115.6 1528207.3 1360190.5 4126345.9 2108268.6 1425093.2 3108208 4763612.8 1902799.5 3794694.7 3661765.1 7802154.2 2604272.1 908763.3 2605877.2 2165598.7 4583147.6 1129204.9 1263254.3 2268943.1 1372429.5 7156882.6 359711.3 1569331.9 2841301.5 1525258.6 1461919.1 1751399.6 841983.1 3391207.2 1194877 1750205.9 1303795 2360235.2 1308466.1 1103756.3 410927.3 1889298.6 2249626.6 1378891.6 1062961.3 2131423.6 100794.6 848044.2 3918560.1 996446.6 1615310.2 239146.2 1206926.9 2981983 1058780.3 1584785.2 2726230.2 2911547.4 955464.3 755305.6 1727662.2 1832363.7 2463120.6 439395.2 4091270.5 215545.2 1025071.7 310418.1 1782920 441707.5 160279.3 5320844.4 4609094.2 2774868.6 809007.6 3731576.5 823914.1 2957531.1 2045166.3 0 980086.4 1466041.9 861807.2 1337246.6 0 3341149.9 2495243 4684161.4 3986562.1 925931.9 2273084.1 3730585.4 5449167.6 0 875761.2 1238946.9 0 906669.4 4053199.6 2598362.5 1391806 1477875 0 950917 3169658.3 2277454 1769841.8 0 1180264.6 376484.1 2703031.4 3437601 0 0 0 0 0 2043378 1061246.2 1723862.2 1709055.8 4757836.5 1237134.9 2328735.7 0 2654778.1 0 1228962.2 1182814.3 2260226.1 1685177.2 775952.5 1488421.4 685205.4 723728.7 2467814.2 6836448.3 1547676.3 1530560.6 689236 1392786.3 2345946 1073370.2 4850675.8 2043683.1 1900138.1 833621.4 999087.4 1176602.4 589216.2 1755619.1 4094288.8 7158900.3 0 1744931.6 2653107.8 2451683.5 1030601.6 934154.2 1915692.9 1220451.1 1004436.7 201506.9 602566.3 1119734.4 1049547.5 1191898.6 5340142.4 5157843.9 4326695.8 576424.3 1145346.6 654520.7 718997.2 1207565.2 0 1126716.7 449417.7 1149291.9 2119968.1 916502.2 1318559 2386382.1 1226437.9 1154458.5 5598870.1 3552603.5 1426164.7 3537535.8 0 4881061.3 4794583.5 1171955.3 4803067.6 2533244.2 1217547.6 1088615.3 3525800.8 1860194.1 567752.2 1350492.8 1262724.4 3647169 2719653 183.112_46.6 - - - - - 183.112 46.6 4 183.1381_18.7 870385 477554.2 775647.1 467960.2 459933.9 1469396 801367.4 491758.1 1337448 3035844 882772.3 840370 796677.9 590833 510829.1 553864.6 582483.7 1177269 2773602.6 410753 646758.5 634072.8 720407.5 402422.5 803604.3 1018867.3 517445.4 1393878.2 356454.2 665394.8 395128.3 817812 917245.6 401634.3 667591 591402.4 1166714.5 693966.7 1497154.6 487075.4 1084428.3 949198.2 1562489.3 547558.1 2979635.3 2179979.4 640303.5 1786199 620677.7 429932.4 585542.5 486232.6 572087.2 0 3162222.4 1111054.5 492325.3 677698.1 1499030.4 1513549.1 1340127.5 1778134.2 496777.5 1853144.8 374769.8 843055.6 563753.8 496345.2 1692955.5 514737.9 518211.9 798885 404666.6 646035.7 389734.7 634413 257079.2 494994.5 945188.9 1659630.8 728223.6 628941.7 843946.3 550061.2 1915107.9 602248.9 667484.5 1981603.7 672465.9 1357490 776082.4 739781.7 344420.1 816894.3 270751.3 724985 2252406.6 461336.9 373903.9 505168 496547.4 338232.2 468572.9 1103714.2 654193.9 305365.5 1570910.9 670930.5 529287.2 920119.7 803176.1 472757.8 842109.3 2013026.9 1062590.7 756551 818264.3 486991.4 469021.6 1021378.3 1868411.4 627127.8 2247268.5 450321 1405053.3 1892738.2 356785 1152844.8 496371.9 571209.5 624824.6 719453.3 1893697.4 576761.5 604003.9 708238.1 567807.9 0 2958519.6 756730.6 613627 1079732.8 369719.1 906798.6 947852.9 2136619.8 484899 503118.5 1121728.9 647761.2 674861.3 950170 506056.8 468074.2 587782.7 733657.8 496611 896873.4 1807246.4 840416.5 1350597.5 1166969.4 815381.4 1203701.4 637868.9 596446.6 715238.1 1371330.8 3013688.5 614324.2 905452.1 600463.4 1062762.7 601232.7 601207.2 808246.4 611794.1 479644 525785.6 1112584.4 4287430.8 588373.6 1184435.3 985870.6 638516.3 610746.1 658819.1 1070657.1 560775.4 752660.2 1510965.2 803176.9 851561.1 634047.7 938763.6 661390.2 605264.4 527182.7 545114.9 394832 543651.7 307608.5 585786 2486903 709155 441035.8 725715.3 741988.1 515031.3 715387.5 560181.5 788699.6 2136507.9 1367072.8 1021125.6 1198314.8 1554127.6 691922.9 2417325.9 1035696.3 539525.8 505095.7 381021.8 443387.6 3176999.1 1262947.5 549254.7 581033.8 1318636.3 823138.9 551823.4 2045628.5 876402.2 1536867.4 313970.1 601983.6 448729.5 1031554.6 757858.2 1309270.9 465382.1 569113.4 1135602 392640.8 575526.5 476601.6 524570.4 183.1381_18.7 C12294;C14113 Geranyl formate;Decahydro-2-naphthoic acid;Decahydro-2-naphthalenecarboxylic acid M+H;M+H Multiple InChIKey=FQMZVFJYMPNUCT-XFFZJAGNSA-N;NA 183.1381 18.7 3;3 183.1381_226 1642200.4 1534071 1428835.6 1085138.1 1529667.2 1153066.7 676276.6 432053.8 1070276.8 747181.1 1540466.8 1192343 265355.6 732343.1 934533.4 758275.9 494231.4 1076317.6 383234.5 954391.8 455844.6 1146024.2 1163862.4 1033086.4 1057243.5 558823.2 1161876.5 1034592.9 1346945.4 816596.1 812131.1 1340077.8 624848.8 1177602 970051 762265.9 1272242.4 1184684.4 699048.3 1142419.8 1045922.1 1416234.3 1183569.3 670198.8 1213897.4 379205.4 837708.8 1763536.7 962285.2 1739402.4 1395544.3 1429353.3 1526230.4 0 720382.2 1169044.1 1161850.4 1066656.2 849612 1159118.7 852298.6 1593513.3 592875.3 603006.4 1175215.7 476636.9 624015.5 858315.3 645538 944555.2 1270496.3 688517.9 1359278.2 439148.1 2082995.2 1540186.5 868373.8 1434163 1195686.1 654418.8 1124918.3 661493.3 655942.7 710660 1426070.2 840918.9 594537.6 1081256.3 443674.3 1240604.4 899138.8 1531536.1 949351.1 868199.8 484303.9 1204599.8 906622.4 1487995.3 1527336.3 1300704.4 2220103.4 1133765.7 1101567.7 1137627.8 829309.8 1164888.2 1046811.5 787387.9 1180824.1 651577 641686.9 1031218.8 411479.7 807877.6 1443767.6 1479990.4 1062521.6 907777.1 609745.2 1119173.4 742857 1065184.3 747583.6 1632219.1 994534.2 629847 1622375.2 1269183.5 1072738.2 886662 581962.6 1133070.7 522878.4 775789.5 608019.6 564298.3 1027759 545655.6 416792.9 857200.4 1076079.1 760263.3 779642.7 687219.1 899095.3 1604824.4 1736816 1199648 1258109.8 554225.8 1381764.3 957272.2 1138730.5 900403.6 894200.8 842196.1 1292917.1 1026074.5 1174894.3 1400517.9 980338.3 1100595.5 649837 768232.2 347318.4 922824 1142788.4 933843.9 975589.8 838968.3 442306.5 1395323.4 687484.8 2005402.8 1097224.1 1075936.5 719490.6 1210564.4 312126.8 1256553.8 1571863.5 819241.4 448637.3 568368.2 1275301.5 933019.9 912599.8 801551.1 402475.3 973169.7 869190.7 988236.2 1214558.2 601316.2 1033950.8 868524.4 1424819.7 1627954 1904681.9 1445412.5 1563213.7 1242489 733432.9 771901.7 862012.9 1073020.1 413375.5 1289528.6 418216 905809.5 807308.1 533225.4 1105855.8 695263.6 667421.1 1556475.9 797344.6 1275291.4 610298.9 559104.6 1043765.3 1073183.6 1077407.8 1245424.5 1475644.6 1216121.7 775406.8 804455.3 873728.4 1300270.3 1520673.4 1501966.7 1203415.9 1454025.1 1316059.7 1575063.3 1186393.1 1451265.8 960494.2 351615.7 791665.6 674779.4 484139.4 816134.1 1511378 960106.6 455349.3 183.1381_226 C12294;C14113 Geranyl formate;Decahydro-2-naphthoic acid;Decahydro-2-naphthalenecarboxylic acid M+H;M+H Multiple InChIKey=FQMZVFJYMPNUCT-XFFZJAGNSA-N;NA 183.1381 226 3;3 183.1494_22.2 8374403.1 767784.4 0 887480.1 1288664.2 2527954.5 761194.6 3669738.9 3608681.3 678437.3 662694.8 1266096.8 2014059.4 958381.4 2799698 1575429.1 2883768.6 1362434.8 1175632.3 1803524.9 3974406.1 622438.5 634375.8 651259.8 2338934.8 0 0 705079.1 670271.7 0 2167314.6 1366829.1 933924.5 3603044.3 741653 545678.1 0 2500409.3 2224556 2746326.9 1612204.7 0 2490223.8 1402004.7 738883.3 2155082.5 1494253.2 2702290.2 0 0 0 0 0 0 2600890.4 1228245.6 1409710.6 827197.5 0 1812827.3 3697590.7 1302200.2 1362424.4 2546541.2 1678031.2 0 1129504.6 1185804.3 70578.6 545054.5 2582922.1 0 1257372.2 0 0 0 0 2731349.9 1769041.1 2120996.1 5810375.8 1489335.3 0 1582816.5 3959131.6 1269110.2 0 0 1197759.9 0 0 5561371.5 0 0 1393834.5 0 1748105.4 0 0 1691368.1 0 0 0 895353.3 2108534.7 3251327.6 1050903.7 239345 0 0 0 2671508.9 2199114.5 0 0 0 0 714038.1 2050115.1 0 0 0 2126996.7 0 2421623 3390977.8 0 3748149.6 0 0 1240889.2 0 4139572.2 3984170.8 0 0 3496297.3 975682.4 0 0 0 742631.4 0 2105343.8 0 0 0 0 0 0 638191.8 0 0 0 0 1407062.9 0 2063049.5 1886554.8 0 0 1257425 0 1230491.5 2223032.4 0 255062.1 0 0 0 0 592640.7 3787500.2 0 0 129164 0 918069 1411838 2079270.8 727683.1 1605412.1 1831716.6 2220611.1 2181063.8 1956058.8 6809729.4 0 0 1969305.4 1098797.6 2579733.5 2457576.8 2300956.4 5782830.5 1134168.4 0 0 0 357917.2 0 599039.7 618810.9 2657625.2 0 309761.7 0 754787.4 1892580 0 1548157.3 2229310 1959251.2 2292120.1 3016631 0 2309347.7 321593 0 1122572.6 903400 0 619803.7 0 2766617.6 3252930.5 0 2724547.3 1241193.7 1728017.5 0 3051489.7 0 0 1350844.4 1385938.8 1852784.4 3471878.5 0 0 7203646.4 3446259.9 560634.3 0 0 0 4920636 183.1494_22.2 C00854;C02373;C02893;C08492;C19263 Cyclohexanol;Hexalin;Hexahydrophenol;Cyclohexan-1-ol;4-Methylpentanal;Isocaproaldehyde;Isohexanal;Unsaturated alcohol;3-Hexenol;Leaf alcohol;3-Hexen-1-ol;(3Z)-3-Hexen-1-ol;cis-3-Hexen-1-ol;(3Z)-Hex-3-en-1-ol;Methyl isobutyl ketone M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple InChIKey=ZSIAUFGUXNUGDI-UHFFFAOYSA-N;InChIKey=JGEGJYXHCFUMJF-UHFFFAOYSA-N;NA;InChIKey=UFLHIIWVXFIJGU-ARJAWSKDSA-N;InChIKey=NTIZESTWPVYFNL-UHFFFAOYSA-N 183.1494 22.2 4;4;4;4;4 183.1745_20.8 266016.2 361303.9 0 505072.2 1708696.9 435956.9 339775.7 0 354280.9 1448010.6 401603.7 264745.2 0 433231.6 173970.3 590648.8 533744.2 868914.3 905036.2 497589.7 438840.5 384206.2 352821.2 278463.9 334416.9 0 0 351491.3 692190.4 254658.8 324010.1 353327.4 428435.3 391813.7 295738.9 353993.3 307234.8 475420.3 805818.2 647828.3 674842.6 418940.4 2605247.8 2117438.8 957818.3 729534.4 385867.8 1934696.3 230348.9 0 0 0 0 0 808179.1 910321.1 304401.7 1225801.4 234635.2 291220.6 1526733 384639.4 449625.8 760287.6 283010.4 2400892.1 345817.6 232784.5 347769 547064.7 740928.1 381017 261420.3 354230.1 0 0 527157.4 326755.3 228071.9 443501.6 490809.3 860056.9 203109.1 461961.2 916290.4 580321.8 722053.9 305995.9 1997021.8 416548.3 0 0 1359036.3 279549 625305.8 944863 171511.6 0 232405.3 83847.5 0 0 374865.3 1767470.5 1006447.6 1039312.4 595960.4 172032 485086.2 498487.8 0 99359.1 1172438 749855.5 0 341059.2 608888.6 250000.2 1401610.5 106970.9 60597.4 338228.7 1972992.1 0 903349.5 961609 228325.6 1507808.7 0 943835.5 0 257594.2 1612746.7 557489.9 53252.7 1160351.6 576230.7 237569.3 1009889.7 240558.3 293745.9 68772.2 0 1554461.1 36029.5 0 0 0 0 0 0 0 1422107.5 147293.5 89271.5 775155.2 408156.8 0 0 1228931.1 516176.3 0 0 649654.4 190930.7 0 830503.8 0 2599059.8 1402213 1119718.2 391931.3 274194.4 0 198931 870056.1 0 311771.3 626964.9 1339651.4 2074350.6 292009 778227.5 1531560.9 186010.6 893673.3 224465.3 739217.2 169942.4 691256.3 1454636.6 1064800.6 296335.6 235485.1 265711.1 537010.3 0 168521.3 128177.4 145503.9 0 187843.6 181051.8 212440.9 256028 282128 609687.3 299029.1 237354.3 348398.8 656733.4 399158.9 389106.8 335273.7 1221103.6 393978.8 366352.6 293104.2 1099272.1 327100.5 341104.9 1612383.1 280725 245332.4 1233930.1 1793824.4 1088549.6 1055339.4 479232.4 1827230.4 322429.6 440082.7 0 1112756.1 2721899.3 244978.9 1050685.7 1393141.7 308223.3 1744033.3 517890.7 296183 718338.8 283319.2 269144.9 269634.3 242866.3 183.1745_20.8 C16286 Geosmin;(-)-Geosmin;trans-110-Dimethyl-trans-9-decalol M+H Unique InChIKey=JLPUXFOGCDVKGO-UHFFFAOYNA-N 183.1745 20.8 3 183.5487_90.3 1926978.8 611987.4 604394.6 492310.3 2017738 640973.9 601864.4 577578.4 701624 639519.8 512209.8 646852 1759395.1 973270.9 912781.2 566303.3 536165.7 651949.6 563604.7 594926.4 614749.4 605293.1 558294.3 605801.1 763360.1 571753.8 0 613832.9 755780.6 736273.7 526700.3 503966.7 545511.1 493084 686468.2 538168.2 525856.9 507528.1 635579 658329.4 1570519 503804.4 536768.4 1837810.5 1019995.8 1053185.7 1890391.5 1966074.7 563741.1 0 597050.4 0 0 0 2243303.7 1293115.2 461281.9 495421.7 666267.1 758717.4 888674.8 635421.2 1341756 396151.8 729451 386615 1905826 2038661.6 616258.3 1313105.2 471604.9 1134356.9 480219.5 876047 0 0 624842.7 712742.6 426222.4 470150.2 610299 809797.6 718595.5 641099.9 538573.5 727826.1 575774.5 1125156.5 719060.7 492667.1 881449.4 549737.7 570542.6 499180.9 503721.9 555407 735050.5 0 0 0 0 0 0 0 354642.7 660143.4 691551.7 470150.1 451615.7 528889.3 397816.2 753540.6 522615.7 1028068.4 558875.2 962568.8 587892.4 493956.3 822194.5 493971.5 422563.5 785196.4 880294.9 213681.1 431105.1 1387364.2 847324.9 1426392.6 585455.5 1293615.2 268183.1 523229.2 498955.7 870210.9 1297314.4 1108738.6 472388 0 367096 2081024.7 1705890.6 642054 1236038.5 1287261 615028.2 682907.6 0 0 0 0 0 0 713791.7 874796.5 1683988.5 0 1662770.8 505628.5 896950.5 886372.2 248887.3 1093322 1884329 1051652.4 369068.6 638276.3 516478.9 380864.1 146454 691653.9 1145315.8 1264547.8 382513.5 0 0 287780.8 610303.9 676399.4 713704.2 1161530.6 847335.5 972073.1 452319.8 1063291.9 717310 1453045.6 650436.5 306271 501798.8 831371.5 433357.3 341274.4 615742.3 489969.5 909019.1 407436.5 0 0 0 0 0 0 125909.7 463510.7 0 1653983.2 1662715.3 256635.4 1021116.7 642914.7 587645.2 1431411.3 1144184.1 1601230.5 462681.4 434165.7 480845.4 310036.2 494147.3 762072.8 660887.8 1431735.5 0 0 307093.1 307324.8 1061072.8 315821.3 1126119.6 1016433.3 902747.2 917791.1 637778.7 1026537 0 966285.6 893807.5 638360 426328.2 469312.3 932248.1 320957.3 759002.1 926317.8 0 0 352680.6 183.5487_90.3 - - - - - 183.5487 90.3 4 183.9272_55.8 4310980.3 1625895.1 1999473.4 1936184.2 2249347.2 2200731.3 2359319.8 2409018.6 2161924.9 2323733.4 2328067.6 2471216.2 2267850.6 3406839.2 2368085.1 2418740.5 2267894.3 2256460.6 2258477.9 2248622.7 2331899.6 2245218.4 2362809.7 3236653.6 2282300 1943598.1 1909034.1 2356628 2481361 2306571.5 2179869.8 2209449.5 2417722.1 2218218.6 2578736.1 2168698.4 2984722.9 2308339.7 3016005.2 1978819.2 3360615.5 3895842.9 2365608.6 2117717.9 1922534.1 2318775.2 2228690.1 2028371.6 1926941.2 1982873.6 1784945.3 1680263.8 2082975 2287820.1 2463638.5 2666787.2 2503807.8 2468141.7 2653125 2410017.7 3933949.6 3263309.6 2872068.8 2768794.3 2337945.7 3143593.7 2235362.7 2181839.4 3046893.2 2351110.5 2510978.6 2419104.1 2118472.7 2604023.3 2068501.2 1799487 2344192 2137746.3 2571932.8 2300940.8 2238059.3 2719186.9 3594977.9 2028901 2267502 2109287 2136470.6 2045161.9 2286466.7 2167647.3 2417828.8 2110667.4 1768924.8 3150979.7 2056377.8 2031610.8 2057748 1701789 1559153.7 1437173.9 1633602.5 1617636 1511025.8 2242462.9 2333818 2376207.9 2644940.9 2228094.5 1987830.7 2326725.1 2868871.7 2358292.2 2290871.8 2733021.5 2413840.9 2263555.5 2187645.4 2109319.5 2227019.3 2462139 2148510.6 2516008.7 2184328.8 1708209.8 2086975 2328786.4 4655882.5 2302546.7 2068449 2119616 2535765.9 1835729.3 2480607.4 2493673.9 2423407.1 2815568.3 2212530.9 0 2285972 2107961.7 2792280.1 2559475.1 2287330.6 1811649.7 2380899.8 2675938 2072674.7 2422036.1 1986385.1 1868063.7 2305289.4 1167510.3 2140968.7 2211027.3 2260822.9 4642387.9 2070837.6 1853765.4 1904482.7 2660557.8 2106547 2406370.2 2682181.3 2286916.8 2810009 2755844.6 2452472 2382581.6 2572576.8 2720020.5 2866880.7 2297117.7 2396836 2298800.6 1301776 2841054.6 2207524 2485961.8 2533486.5 2409696.1 2461869.9 2070493.3 2213541.8 2226007.4 2414549.3 2172297.5 2227228 2128753.7 2681685.6 2086134.6 2066225.5 2595424.9 2348664.7 2051024.9 2319085.2 2365165.8 2885882 2175273.2 1522427 1723342.9 1707298.8 1893107.6 2728712.1 3348824.4 2932156.4 3059519 2912361.1 3078591.2 2586857.9 2141640 2713773.3 2312599.3 2622451 2764561 2558061.2 2958724.2 2106788.8 2230464 2179698 2568131.7 2364954.4 1990472.7 2080423.7 2023112.4 3027337.7 2984256.2 2758353.7 2364313.6 2230082.3 2234572.6 2063392.8 2048193.1 2143178.3 2267049.6 0 2045064.3 2078833.7 2107414.1 2182102.3 2117225 2447184.2 2600476 2064761.8 1439028.9 1931652.7 991789.9 2262713.4 183.9272_55.8 - - - - - 183.9272 55.8 4 183.945_222.3 5791778.5 3616678.7 1774611.4 1349155 4032588.1 1944825.6 5717879.2 4055962.9 4368695 3918016.6 2392407.2 6845734.3 2919031.2 2608432 4560891.5 3384105.6 5078378.4 5051132.4 3456242.7 2277306 5244155.8 2128175.9 6077302.8 2476276.6 4079150.5 3323463 1827601 3046787.6 3915927.4 5491572.1 6507343.2 6928197.2 5785775.8 3164606.4 4079574.4 2402114.7 5085261.7 5472814.4 4217448.1 2461668.5 5003368.4 6958549.9 6491898 6121667 6188262.3 6727956.9 6642539.7 5809058.3 5186528.2 4855374.7 2846727.8 1004593.1 772845.8 1383741.8 2956347.5 6225865 5048822.9 5562896.5 4214756.6 3726866.3 5213167.7 4670537.9 5115742.9 4882799.2 2954937.3 3618451.1 6167540.7 3374256.3 3394287.3 5869089.4 4646572 4972901 5863012.2 4651777.3 1836673.2 0 5612985.6 1924354.4 5295622.6 3489410 4089729 5416157.3 4266822 5450434.5 5191542.9 5250821.1 6886583.4 3075461.6 5950163.6 7445213.2 5115837.6 5559099.7 5528549.4 7695810.7 4847194.7 5141261.9 5423304 3519752 2752400.7 1567101.7 1505185.6 1065314.5 1240661.6 4615995.7 3564608.5 4907625 3924166.6 4814042.7 3758500.1 5679843.8 5533918.4 4920806.2 3799169.7 2871015.7 5072714.4 6565510.9 3175475.7 5526317.1 5247643.7 3469576.6 6043514.4 5707574.5 6023313.8 2991521.6 2663721 4738112.2 3504453.1 6505130.9 7407058.4 5587085 5425421.4 6812560.7 6307792.5 3441537.1 4648685.2 6331166.8 5447046.1 2099785.5 5637085.3 6201168.6 5462501.3 6375201 5184147.1 5121024 6517105.6 4181283.4 1259076.6 1759990.9 2517828.8 3131458.2 1406645.3 2641140.9 5389445 6050857.5 2343020.5 3521233 3799649.8 4489223.2 4035107.5 6599290.9 4393472.6 5195125.9 2968412.8 7123101.2 2683858.2 2663143.6 3131365.6 4431518.9 5999211.1 3642236.4 6691591.4 6999372.3 6512024.4 1684412.7 3882702.6 7194187.2 6423560.8 4730092.1 5401581.1 4051486.5 3824447.6 3727555.6 5913241.1 4778942.3 4482121.8 7454080.8 5196914.5 3266394.7 4308853.6 3421453.3 5858694.9 7124041.7 4294322.1 4835006.6 3349270.1 4042388.4 1825221.2 2581533.9 2164843 1557973 1694167.6 1655207.9 4952700.7 1672659.9 5438894.2 3752524.7 5209092.7 3046757.4 5060034.5 4814934.8 3307333 4254609.8 3314123.5 4810356.9 5596474 5089109.6 6408082.5 4160048.3 3752587.4 5245645.4 6480494.3 6592073.8 1620355.1 1784959.4 7151819.7 4759196.6 5189870.9 5793970.6 2934636.7 5472897.4 5623879.4 4586763.9 4061332.1 5348815.3 1931526.7 6629935.6 6481979.8 5719845.3 4853880.6 4482761 5970204.8 4113414.6 2874788.2 2700741.8 3260338.7 4322529.6 7902906.1 183.945_222.3 - - - - - 183.945 222.3 4 183.9856_94.4 7655502.1 552391.8 412900.7 738970.4 701628.1 917956.5 566581.6 898252.7 501801.3 639094.1 606876 898506.3 899001.8 1038972.3 416189 413929 626337.7 459396.3 1004099.8 543292.8 608723.5 433796 256551 1641454.7 206785.3 446339.3 0 773635.3 447366.6 181559.7 0 246540.5 165085.5 451204.7 774231.5 267458 784780.4 1561106.4 252796.9 539582.6 580558.7 617674.7 453940.8 715878.5 328947.1 0 199401.7 0 136699.8 672628 0 1851316 1598852.2 782277.5 632584.3 1521913.6 0 0 658870.9 255634.1 2022992.9 3111777.9 0 0 1570940.7 1000009.4 2712181.6 797307.4 32061.1 0 759940.4 101703.9 0 726519.1 1003916 0 1938838 0 0 0 1448155.9 346415.8 945414.7 0 0 0 0 2214673.3 405174.4 0 591411.4 233020.4 905355.4 0 0 1219685.7 420552.2 0 280053.1 0 0 717557.7 897255.9 422785.3 0 1118972.7 1911029.2 2443224 211376.2 0 1029796.4 0 879855.7 389934.5 5647047.1 0 925797.7 0 27011.2 0 0 1208826.8 170648.3 307384.7 0 134729.1 1159882.2 735065.1 0 382975.4 0 16344.7 520207.9 562796.7 0 0 0 451596.8 0 0 0 0 518581.2 0 241218.3 503430.4 370411.8 0 0 0 881849.1 0 301511.2 0 1798287.5 51518.8 858794.8 0 243512.6 0 0 519252.5 354605.6 115401.1 469314.3 452161.6 0 605903.1 3226731.9 884099.5 0 463775.8 239290.7 833946.9 0 0 0 1935181.6 225292.5 0 19971.6 0 1076813.4 677290.9 360058.9 0 2286030.4 781320.7 0 994005.7 0 0 0 753537.3 178216.4 0 1765123.5 0 0 0 0 0 313660.8 0 39751.8 1339346.1 583770.8 2378251.8 764563.1 289396.9 190778.7 43079.3 1524990.9 0 478304.8 0 0 0 38007.8 892778.2 0 0 0 0 34480.4 0 0 490305 0 0 0 42874.3 0 67647.7 4359068.2 0 51301.2 301345.8 137624.8 0 1106401.7 483158.1 0 143743.6 70033.4 0 99105.2 183.9856_94.4 C05689;C05698 Se-Methyl-L-selenocysteine;Selenohomocysteine M+H;M+H Multiple InChIKey=XDSSPSLGNGIIHP-VKHMYHEASA-N;InChIKey=RCWCGLALNCIQNM-UHFFFAOYSA-N 183.9856 94.4 3;3 183.9886_32.2 18138694.2 4701465.9 2794692.2 2881702.4 1910384.4 2346209.3 2986368.7 3257121 2708499 1842180.3 1788809.7 2181932.7 1979900.5 3237773.4 2363862.5 1875403.3 1660822.7 1912494.7 2381192.3 1946484.3 1891213.5 6250364.6 2024266.1 3489175.2 1752461.2 2206740.3 2809923 1014143.1 1531574.4 1926802.5 1406595.5 1850972.3 1515053.9 6006667.3 1897596 2121523.5 1869351.7 3826538.1 1372194 1670625.4 1560652.7 1747543.5 2190721.5 2160883.8 1634124.3 2110620.6 1578632.3 2041572.2 2498327.8 1341882.2 2567548 2007621.1 3273876.9 2222835.3 4602469.2 1058341.8 1352013.8 7644458.3 3239726 2275909.6 3075129.9 5911945.4 2574871.7 591876.1 13331715.2 1346989.9 2179957.9 1863260.7 3673344.6 7855611.3 3056191.4 365968.7 1925725.6 1176731.4 3055013.7 1757462.1 4416404 3598507.2 1705823.9 1630951.8 1894995.5 939312.5 1354849.8 1901125.5 1357277.8 993369.1 2103765.1 1206957.9 1928598.3 1228202.8 9840554.9 1262617.7 2088203.5 1382040.1 1333240.3 1649257.7 1604956.6 2110115 1535130.1 1821428.6 3597119.3 2344385.5 3015921.3 2622080.2 666315.8 1211330.1 6395892 1400563.6 2835869.1 727389.5 2399669 1991828.4 3795062.3 788734 1333214.3 1829376.8 3755933.4 1952930.2 1543866.7 4176108.5 2005515.4 3202064.4 1461113.6 3375135.9 2448535.4 2246922.9 2672345.1 5050590.2 1608225.3 1961013.2 14261744.2 1757747.2 1727758.4 1930245.6 1790094.6 5370414.8 1739213.9 1856828.7 1968556.1 1978566.6 1547519.9 1820963.5 1337613.2 2582639.3 2688717.3 3197014.5 742695.3 1869212.5 2328371.3 1631512.2 3391354.6 1877258 2052961.4 3169311.2 2867635.8 2373542.3 950484.9 2957256.7 2562501.1 2247941.8 1890975.2 4758386.3 1909280.4 1918154.7 2484232.1 2925071.2 2221862.8 2996843.3 4316840.1 1384618.8 3559354.7 6909286.2 2151429.8 2277347.4 2698370.8 2454305.2 1359281.3 12306177.2 2881686.4 1119811.4 1776879.2 2371470.8 2995944.9 303090.3 2551150.6 2037922.1 833741 2119400.4 1633748.3 630255.7 2619330.5 2853970.2 2516603.3 1499875.9 1978951.9 2408237.2 3663036.8 2290453 1822519.9 1714869.8 1811888.2 1942802 1798639.9 3587781.1 4052314.8 1350136 2104459.1 6247654 2099916.1 2975462.3 2255678 2031372.6 1585373.8 3407304.6 2301791.9 5824677.8 1846066.2 17876260.7 1467026.4 1982580.5 2068248.6 3938405.7 2235099.5 2066377.9 2103733.8 2007236.8 1985654.2 1823837.3 2290517.7 1909872.9 1631270 1937827.7 1851552.3 5075032.5 1790881.8 1877820.7 1752919.4 2129849.2 2131266 1589307.9 3137959.9 1816200.6 1944617.3 2168413.6 2055659.7 1958211.4 1874406.9 183.9886_32.2 C05689;C05698 Se-Methyl-L-selenocysteine;Selenohomocysteine M+H;M+H Multiple InChIKey=XDSSPSLGNGIIHP-VKHMYHEASA-N;InChIKey=RCWCGLALNCIQNM-UHFFFAOYSA-N 183.9886 32.2 3;3 184.0031_139.6 6788605.1 8058139 10829860.6 8322786.8 8393259.1 6167033.5 10054298.8 10584300.1 9864823.8 8995391.2 5582773.1 7473455.5 6336082.7 9360566.6 9057315.7 7033971.1 10114153.3 7259040.9 6259841.7 6775952.1 10916856.8 8262040.3 8995733.3 9582159.9 7484777.6 9935128.9 12768153.2 5452304.9 8678990 5278747.8 10936964.3 6848133.3 4404245.5 11357673.7 5802675.8 11406933.1 9042891.8 11790452.2 12150371.6 2687521.6 2337816.6 3810903.2 2354428.4 3868422.6 4204429.6 3709079.7 4491237.3 4219891.1 3864194.5 3966272 4771089.9 4104201.1 9860865.1 11400485.4 8183204 6632066 6673094.2 6680449.2 3663052.9 5663159.1 5866216.9 5395914.2 5722209.3 9131103.8 5927466.6 5381780.3 5306037.8 7584879.1 4809420.3 4066788.6 5561314.7 6318921.5 7592660.9 5619194.1 5505772.4 8947743.1 5760648.3 7511829.8 6998025.9 3141070.7 6346697.4 6077448.4 3074374.1 6273433.5 3434901.7 4225031.7 6648596.5 6310811.8 6337135.5 5611302.8 4142434.5 4640565.9 8685983.8 5812726.4 2367145.1 7821384.9 7111717.7 11012702.4 13509500.3 13754141.6 9574254.7 10150019.6 9167063.1 4825653.7 2665189.7 4059656.1 5494130.3 4370677.1 4457679.6 5540391.5 4582478.4 5066365.5 6158624.8 4462635.3 4288220.1 5256525.2 6116743.2 5956121.3 6873150.1 5941422.9 2705273.4 5224042.1 4641039 7437175.4 6620843.8 5765444.7 4839152 6316655.7 6460738.8 7107911.2 6981005.2 5344641.2 6815379 7581701.9 6018786 9766875.1 8181028 19628519.1 7618985.4 5859247.4 5612094.1 4390061.9 7481147.6 5497582.3 5241558.8 7335233.5 6549439.5 11921779.5 11092970 7298002.9 2368362.5 8952456.7 3020646.2 8877250.3 8098919.3 8369736.5 5781097.1 4723318.6 4364530.1 7074585.3 5731936.7 4625256.5 5182256.1 8387021.2 5672339.7 4413664.1 3268405.4 5737739.4 416806.7 3292215.7 5443962.4 5258607.5 9564894.6 8168475.4 5120974.9 8866862.1 4488663 6276028.9 6857171.8 9465300.6 7340533.1 7160059.2 6616298.7 7006512.3 5284347.6 8134268.3 9875215.6 11003782.5 8530629.6 8484419.2 3065258.7 8505290.4 6569182 6910473.1 6163783.9 9689064.9 9807787.8 5564955.6 13418431.1 15857776.7 10838147.6 11897912.8 9005544.3 7951177.1 9946235.6 7387756.7 8754741.4 6965672.7 2934930 2145554.5 3697555.8 5861093.1 2765664 3981985.1 5338953 5716997.8 6002630.5 7788291.7 4202750.7 6510962.7 2928873 5643830.2 9319187.3 7065330.5 4902467.7 5586783.7 4980487.7 3534777.4 8283217 6908033.3 6018266.2 5860358.5 6285086.4 5587431.6 13948371.1 5965796 5118114.6 6516299.8 5832805.9 3568266.5 5307910.4 4458617 5801811.1 8408071.3 3975240.5 8427808.5 7084669.4 184.0031_139.6 C00957;C03349;C18341 Mercaptopyruvate;3-Mercaptopyruvic acid;3-Mercaptopyruvate;3-Aminopropanesulfonate;3-Amino-1-propanesulfonic acid;Sodium L-ascorbic acid 2-phosphate;VCP-NA M+ACN+Na;M+2Na-H;M+ACN+2H Multiple InChIKey=OJOLFAIGOXZBCI-UHFFFAOYSA-N;NA;NA 184.0031 139.6 4;4;4 184.0031_232.4 11363411.4 12246421.3 11069308.3 12116137.2 10058710.2 12686741.7 8012625.1 11163175 1720243.7 6392665.5 6692074.4 2221524.9 1762160.2 8311655.2 15608068.6 16937555.4 12438473.5 10893846.7 11636821.4 15645579.3 11735458.5 5633070.8 10614570.8 10682472.9 16618762 20953892.1 20188906.2 2114343.2 6415501.7 15488354.7 6938023.8 8180613 6795840.3 18547033.9 8880984.4 19611984.2 13601716.1 13637479.9 18896026.4 4967877.4 1171222.4 4709919.8 797781.5 0 0 0 4991096.3 3057918 6842853.6 7050660.8 6887225 7352756.6 4622089.4 4577704.7 0 0 0 0 0 9076271.1 0 0 0 17069020.4 2531141 0 7171001.8 0 10966277.6 3308030.7 16615646.5 12236632.3 9993173.7 3484756.4 4147286.7 5492667.8 0 0 9405945.5 3490390.5 14951875.5 2996522.3 3440904.4 12671686.1 11663196.1 4283746.9 8736907.2 16152546.1 9674552.2 15714096.8 0 0 17106109.1 9112359.6 16938885 2231688.7 3976859.7 4523158.9 3822962.5 4709379.7 1401948.6 776565.1 1861968.1 0 0 7910871.8 6552292.5 6384017.2 0 0 0 7654547.8 2022136.6 15208168.1 5123360.5 8516361.1 12495534.1 16564360.7 8182720.8 0 9008313.6 16129496.7 7097827.9 8760006.7 15043740.1 16217304.2 0 16549690.2 10898202 10686119.5 15616607.2 17217767.2 8352149.2 11030738.5 7467860.9 16725505.4 11428234.5 8161522.5 11161371.5 14805496.5 7640353.5 0 15973163.9 11383008.7 11013167.2 13758870 500116.1 1882101.4 1897671.6 5208135 3368877.9 10767584.2 12148541.2 10126314.8 4264187.6 16356919.2 12270199.6 4331619.4 14792444.2 11392442.5 0 8679340.7 14557629.1 17660169.4 13587797.7 5784818.3 14581145.8 0 9535764.6 12293848.3 11607054.9 0 14920283.8 7733433 18184344.7 0 7370340.3 7560157.2 8118938 15973445.9 8108502.9 12481592.3 8337977.2 0 19800639.3 0 1538708.5 20578164.8 0 5748095.5 5990341 13501426.7 0 9109148.2 3818434.1 6234530.9 0 8634261.9 10218413.5 17518745.3 17467686.3 6741444.3 16980651.8 15551303.6 14736029.3 0 13155787.7 6960671.4 14794745.2 6019740 0 6213120.5 2699522.8 2523519 11286829.7 0 2156211.2 8952304 7690495.9 3391177 2603076.2 4765879 7454008.7 5967953.5 0 2128694.8 0 0 0 0 1392785.2 13329052.4 0 4331434.6 11539890.7 6897940 0 8392815.4 12665119.4 0 11997711.4 10755725 10309903.6 4258990.6 11730050.3 3261384.4 12747044.4 184.0031_232.4 C00957;C03349;C18341 Mercaptopyruvate;3-Mercaptopyruvic acid;3-Mercaptopyruvate;3-Aminopropanesulfonate;3-Amino-1-propanesulfonic acid;Sodium L-ascorbic acid 2-phosphate;VCP-NA M+ACN+Na;M+2Na-H;M+ACN+2H Multiple InChIKey=OJOLFAIGOXZBCI-UHFFFAOYSA-N;NA;NA 184.0031 232.4 4;4;4 184.0303_103.2 31417625.2 98989244.3 71774613.2 70029322.7 37516556.9 36720407.6 31967326.3 19339310.2 28099808 25088021.2 30133886 25785062.2 21044340.1 26582201.6 30730426.6 28433947.7 36612676.5 37561138.1 29617536.6 32141287.7 31513448.3 32701236.9 33282162.2 36345140.5 34472123.7 79686057.8 80826954.2 23402659 37103280 38449373.5 27562068.1 36896434.6 34097597.5 33820318.3 53667792.1 30305500.2 33187995.6 32981786.5 32436455.5 28890678.3 40687503.4 45774272.1 43864777.2 34387463.8 33075686.9 46087811.5 40163313.8 37164586.6 59451916.6 50445514.3 97017406.1 126693881.2 78249027.4 78122372.7 28889803.2 32516360.1 32252572.2 33869340.8 34454298.9 29299395.4 38187457.8 34786865.1 38070322 33434415.7 43144439.6 39228307.8 37440306.7 28846696.1 37215326.1 39930622.6 29053979.1 27830238.1 30583246 32818711.4 83693821.2 81705754.8 32778507.1 36809988.3 32966770.9 35187352.2 31939267.8 42131873.7 46138444.5 38741375.5 33340571.6 31868839.2 30464276.2 33446831.9 33810730.8 30422502.9 38821713.2 30376094.1 22510701.7 34891252 38412043.6 33239847.9 30519592.6 54358530.4 58368612.4 77577826.6 100745604.7 71958722.4 76984035.9 35665328.5 29934560.5 23973888.1 31246235.7 22332737.9 40389328.7 39750739.6 38248828.6 38372422.9 37972704.7 35980096.1 43248926.8 32963972.8 29649269.7 28341110.5 29463239.5 29898658.6 38269657.5 37843249.3 39399052.5 64905616.8 38050936.8 30539029.1 41735171.6 32715216.6 29902614 33067002.1 25032115.6 29980495.3 34434420.8 39091003.5 21236434.2 31177354.3 32408214.2 57149668.2 29937445.4 37038418.9 39098605.1 30680315.8 35951399.1 25054455.4 37841966.8 49563340.7 95675348.1 91770637.3 79948209.2 80125574.9 114145143.7 16478767.6 33299441 21916819.3 34101337.2 31146793.2 31752883.3 34157360.5 26065650.4 37371139.8 38721883.8 38323561.7 32341343.5 26723494 37470024.7 57752820.8 31469864.2 27266419.4 42509135.3 42755938.7 36997864 43954553.4 27366063.4 89162756.1 25669434.1 26971333.2 38296274.1 36468904.3 33198248.6 40647638.2 43473572.3 33457792.7 30063807.5 37158077.8 31961701.8 30852371.8 30983158.7 23613648.7 42191800.7 35786042.5 35953026.8 33685567.9 34416724.4 36297840.8 38277687 47633718.7 84736408.9 48071640.5 75243424.3 97263612.9 71608601.3 81008689.2 41526248.7 61178836.9 39494375.9 42572819.1 44058977.9 35865926.3 41527766 27146025.4 32131678.2 47799768.6 18521340.5 34458300.2 34087042.7 48628400.4 29660680.1 39619499 26213007.5 33807290.1 36107894 39235968.5 97244228.6 88224661.5 35552220.2 33906637.6 46628996.5 35545518.6 28071777.6 32550997.2 30651477.6 19254086.8 22851969.7 30773903.9 55762382.6 24857068.4 32073676.5 44921573.2 25480558.3 29005556.9 22338952.8 34720818 31139784.2 40598738.2 40775987.2 47707433 26670106.3 184.0303_103.2 C14688 Bis(2-chloroethyl)ether;22-Dichlorethyl ether;15-Dichloro-3-oxapentane M+ACN+H Unique NA 184.0303 103.2 2 184.0373_101.7 3723628.2 899744.7 2540464.6 6428073.9 2775489.4 1432487 1350208.5 3463196 261188.2 2585869.8 3515775.2 1260309 2864905 2550721.4 1413453.4 90652 222718.9 1898244.7 1531949.5 1957220.9 2227861.2 2112599.6 383839.7 4110839 0 2385316.4 816562.2 3141453.1 2278946.2 1752355.2 4411641.6 1162864.5 3854832.6 1579373.4 2788672.1 1301797.1 1705879.1 4146434.2 1297890.1 1492521.3 1575548.2 1677558.8 1501543.2 241536.8 3018430.2 579263.5 1470669.8 1342059.8 337848.3 465021.1 964253.4 3777644 2149497.3 5868193.6 2124757.9 2099536.2 606657.2 859552.2 1708100.6 1106390 897315.6 2243310.6 608887.2 542000.4 2859833.3 727251.2 2191985.1 1873723.3 625940.7 799164 2831163.3 3445775.5 590387.3 660888.2 2913057.5 2050866.1 897289 2462171.7 810552.5 671511.2 5735076.9 982389.1 3472937.1 2142273.6 1184546.7 2393493.9 354372.5 613705.5 2400705.9 1998672.8 1317221 586020.9 2945700.6 725304.6 1188243.4 2945471.8 2710149.5 1262218.2 1384428.9 3257151 2140895.9 2031040.6 1447187.7 2636453.6 4862293.9 5315181.5 6132541.3 3115725 2370079.7 1227087.8 0 1103502.8 794028.8 943828.4 924817.4 889316.7 2711972.8 2035581.2 772866.6 2055431.2 911590.8 966661.6 993425.1 1380658.3 1020149 2086366.2 1183708.9 835571.8 967736.7 954891.7 2001072.1 3098854.5 1048257.9 990063.9 3022034.1 806297.9 979910.1 5231965.7 1004848.8 1084371.1 1001162.1 0 983111.6 887586.8 1046664.4 1256031.4 1749481 2054908.7 1958058.9 3728540.5 1329996.6 5157015 2839527.2 528943.9 2617503.8 1899389.2 444725.6 3594988.1 2525786.5 566500.1 482272.1 2528368.5 662972.4 452962.9 2861053.2 777606.8 1359895.6 1741902 773739.9 2600617.2 2051992.4 2102672.7 3721504.1 2296710.5 4071063.7 2632362.2 1916686.8 442062.8 3291134.6 2286193 478783.8 4870400.3 460119 3130342.8 467032.2 2656347.8 569571.8 2215570.6 651742.8 584158.4 2260330.9 458175.4 1801883.3 1764592.5 2072192.6 506442.3 1214894.9 1987519.1 4679368.8 2211900.1 1698443.4 1839643.6 1173883.2 1103099.4 827386.3 1291450.7 1134959.4 849577.6 1208339.4 599010.1 3100051.8 1620125.8 0 1169531.3 0 1106178 1262773.9 975366.8 0 4037945.2 1011662.9 1205680.8 1730285.5 2222938.7 1581691.1 3538500.2 1267600.6 996895.1 3455247.9 2508437.7 802889.8 500917.3 606937.4 1256778.8 843440.8 3400669.7 984881.5 4077533.2 891572.8 947044 2929313.1 3539354.2 1760856.4 5040740.8 1328885 4268936.7 1148530.3 184.0373_101.7 C04734;C17948 1-(5-Phosphoribosyl)-5-formamido-4-imidazolecarboxamide;5-Phosphoribosyl-5-formamido-4-imidazolecarboxamide;5-Formamido-1-(5-phosphoribosyl)imidazole-4-carboxamide;5-Formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide;FAICAR;Deamino-alpha-keto-demethylphosphinothricin;4-(Hydroxyphosphinyl)-2-oxobutyric acid M+2H;M+NH4 Multiple InChIKey=ABCOOORLYAOBOZ-KQYNXXCUSA-N;NA 184.0373 101.7 4;4 184.0734_139.1 0 12944107.3 11782412.1 12727497.2 1058680.3 379394.1 133544.8 0 1783852.2 0 0 126537.2 0 0 0 0 100720.1 0 1818106.9 920164.5 1143872.4 0 0 0 0 14436141.9 15008679.6 0 548186.1 240134.8 0 0 92036.9 156613.5 1331939.7 454664.5 0 809065.3 571463.6 1973457.9 1095823 0 0 0 0 1055789.3 1978732.1 429507.7 13994153.6 12232113.3 23783347.3 18194209.5 20859667.1 23763677.8 485753.6 649087.2 14633 730108.2 535076.6 88947.6 856747.7 688183.3 984647.6 1457254 1231639.3 582744 283487.9 432495.1 485474.5 718339.3 172520.3 332397.1 291628.2 728299.7 16449346.3 13639723.4 291914.8 447677.4 919694.3 278347 803937.5 400077 914476.9 340219.5 1408788.8 832022.5 1831998.5 217798.3 1225515.2 764488.9 31764.4 332730.5 1059132.3 608199.3 669613.7 246997.9 992593.2 12082815.8 12213097.3 14281060.9 18281563.2 14803783 15108635.7 884046.8 833007.9 755377.4 781904.8 1459977.8 904019.6 1099834.6 1503302.1 1056897.7 673966.4 1265066.9 760562.5 946620.1 678788.2 535411.6 919944.5 592501.8 1771819.4 1282380.2 997727.9 13140845.6 281742.7 617405.2 1673192.2 514168.1 475359.8 1232772.2 607382.2 409114.4 791876.2 951595.1 708939.7 509299.1 673697.2 0 813068.1 281319 1388905.6 1618772.8 512150.9 360602 558190.9 2066119.4 20261875.3 21052409.4 21499329.9 15135974.9 15769066.3 7932847.4 958202.2 721157.1 399638.4 416246.8 0 0 0 849626.9 233489.2 525307.2 79213.4 775263.4 1139821.9 413437.8 656588.7 1234743.3 1592890.1 0 607370.7 725606.5 364374.3 17266748.3 9420470.4 677285.5 257486.8 1053196.6 543125.6 1276051.6 319716.6 1237989.4 520785.3 1392133.6 471621.5 457114.5 759722.6 406817.6 972461.7 1388559.6 1023039.8 1665813.3 87662.9 469692.7 1449404 1576144 20633205 11571026.6 22000626 25340075 14885087.9 11512021.9 510389.5 937073.5 245165.8 722050.5 88933.1 1581453.4 529678.1 434135.8 652562.6 1116846.2 1631579.2 2177704.8 323749.2 701402.7 405022.6 202206.7 572341.8 76722.7 409467 592949 18350878.5 19093329.2 1240009.1 508979.6 141653.7 814726.2 753730.4 1097935.2 65288.8 1409507 227439 550430.3 0 380325.3 259000.8 1483683 0 419412.7 682337.3 987830.5 319617.6 11592905.9 11461988.4 10721812.2 323065.9 184.0734_139.1 C00588 4-Amino-2-hydroxylamino-6-nitrotoluene M+H Unique InChIKey=YHHSONZFOIEMCP-UHFFFAOYSA-O 184.0734 139.1 1 184.0734_39.8 5854045.1 3618886.7 2623445.3 3618724.4 1237009.2 5370291.1 5378312.9 2558361.2 4085964.8 4755666.1 5652641.9 5153327.5 6528625.5 7911530.7 4760942.2 3161927 6086175.9 6756435.3 6947060.4 7069098.3 7498576.3 9149633.9 3775167.9 2615055.7 10361227.2 3789809.2 3962826.4 6928046.2 5415493.2 6453569.6 4652003.5 5376170.1 4216237.5 5640633.3 3492575.7 4104850 4218082.4 6984219.7 6378008.1 7394300.8 4686732.5 8637657.2 3993279.9 4925910.2 4257406.3 6710160.4 2843235.4 4614654 3077925 4156920.3 4481183.6 8041504.1 5836614.7 4594445 3767614.5 6493213 3737256.2 4618306.2 8391559.8 5029476.2 2471725.3 3056695.8 4156401.5 3797352.1 3917457.6 3758753 11550719.8 3385433.8 5685620.4 3568826.7 7890123.6 7034892.8 4391157.4 3850780.4 4819274.4 8440635.6 4031821.6 3276733.2 3737507.8 3586075.5 4428289.4 3270492.1 4479808.2 4046638.9 7299000.9 4310720.1 9730055.3 5645403.4 4048833.5 6583444.7 4510774.2 5410179.1 7570972.8 4653480.8 5889207.9 3640960.6 6396986.8 4569973.4 4406816.2 3932812.6 3876398.7 4224675.1 5049950.6 5799724.3 5160341 2821492.9 3973366.6 4893297.1 6563831.8 4021341.7 14044009.1 4159374.6 4930190.4 5945304.1 3719146.9 8425103.1 3833902.8 3869706.5 7071565.1 3715058.6 6155523.1 5378426.3 6887601.8 4863226.6 4076669.7 4953134.4 3466231.2 3838040.5 3865083 5431451 3895923.7 3860672.2 6218551.7 3901670.8 4053637.4 5612229.5 3730958.6 8231170.5 4413507.4 4470582.2 5223779.1 6157512.7 5757884.6 4336093.8 3531834.1 8644824.8 4729289 4901208.4 4689872.3 6699615.3 4049637 5583725.3 9829739.2 6212595.3 2490506.4 7585583.7 4045613.5 5391321.7 3999774.5 6666628.6 4451044.1 5857241.4 4319657.8 2746594.2 6752131.8 7344862.6 3996354.7 3980383.2 7476828.7 4991983.8 2355724.9 4033496.5 8332413.6 3506640.5 6056879.7 3706358.3 3732381.2 3795050.7 4035606.5 4971373.7 9030968.6 8119173.3 2819584.8 4629977 3666447.4 3449641.5 4155160.9 4019698 3322728.5 5973982.8 4288024.9 3197786.9 4127988.8 3972829.2 9333910.1 3793087 5779880.8 5217951.7 5259465.1 4860449.5 5227550.4 3016859.3 3855807.9 8744962.6 3105322.8 3332166.7 3867049 5708020.7 11231880.3 7258292.1 4402261.3 6734962.3 9842953.1 3801318.1 6064297.1 3716701.8 4294453.6 4081062.4 3946697.8 3642056.1 6055152.7 3944566.2 4838490.3 5187178.3 4888397.8 6335731.1 3642782.8 8516108 3190018.1 4279180.1 5443910.6 4275286.8 3671486.6 4096113.4 9473030 3723857.2 5046391.2 3887977.2 7313835.7 5089002.3 4068301.6 4461128.1 3896299.5 4120115.6 4465203.6 4515843.9 6106044.9 184.0734_39.8 - - - - - 184.0734 39.8 4 184.0817_55.9 22633703.3 8360551.4 9790031.8 9739861.3 21618977.7 9745036.4 9150169.3 9789261.9 10318734.7 11461013.4 9162157.5 10388024.5 14541266.7 11409132.2 9155484.3 10361183.6 9675861.1 9076488.7 7243951.3 10885091 9465570.8 10126196.8 10996052.8 10140056.3 10184367.8 7186319.3 7027931.7 9756995.7 9983438.4 8315238.3 10300590.2 10133137.5 9405677 11260009 9255115.4 10685879.6 9504873.1 9779195.7 9657608.8 12024386.1 14045586.1 9945322.5 11828030.5 21806023.4 19652261.2 16288851.2 22291213.4 25224569 8469457.6 8403740.2 16474621 10431090.2 5561089.1 7423118 10724510.9 10187010.6 15134128.9 11761721.2 16332074.9 10478715.6 8224084.4 7946990.5 11534232 15577201.8 6827118.8 11929843.4 12714836.9 12877180.8 10990339.7 9109903.7 8202738.3 10554054.8 12722447.7 9472265.6 6429128.2 7005151.3 17074780.9 10792140.3 12302291.6 13887814.8 13296847.2 11529170.1 15225555.6 16634357.8 20292831.1 13406092.8 12602751.3 12861899.6 9934769.6 15356048.9 11163588 13210203.7 11730121.7 12839077.9 16254258.9 15964861.6 12433756.5 6666958.7 6524005.3 8440205.6 10172359.8 9127294.4 8879632.5 8376014.1 11032327.7 12064024.3 11955824.5 12203652.3 12043427.7 10780921.7 10800021.2 11711156.1 9690767.1 11367916.2 11809349.9 12671477.9 11618565.9 12791819.5 10913106.1 11158659.8 12808238 10228272.5 11338425.8 9602217.4 11417141.5 11853731.9 9250805.8 12178888.5 12177299.1 11674294.1 11849949.7 10919069.8 11740224.1 10903233.2 13566358.7 10823839.6 11030350.5 39232558.7 10057703.1 21633921.7 15478177.6 10821174.5 16258842.6 15186240 11374774.4 9841440.7 11013498.7 9180263.8 10922956.4 12243193.8 10543898.8 6986789.1 7379721.3 6005293.2 12023638.6 1926784.1 14887869.1 12750612.1 19604081.1 13748828.8 10908557.1 13308877.5 15158019.9 12111399 8107517.7 9811919.4 18706173.1 13994792.8 4855247.4 15319602.8 17273863.5 11038418 9987630 7395523.9 5432827.2 11984272.3 10955896.9 8756939.9 7667589 15307568.2 10537896.8 15011907.7 10765361.8 15595964.5 16120669.9 14041599 10943334.1 13245743.2 14955324.1 14317296.4 15148408.7 15145716.7 18043859.7 11314321.3 9341815.5 13191277.2 10475819.3 3518177.3 7580925.1 10059980.9 8437964.1 7950351.4 5102136.8 8734994.7 8015562.4 8531197.7 13776350.8 9223115.3 11258712 16958908.3 9755638 10749113.1 9145935.9 12747403.7 10912745.5 11854409.1 12907304.4 15935804.6 16968661.8 9727268 11870585 11234891.6 8419345 7840068.8 11793118.2 10149269.1 11546536.2 14793852.7 18319871.5 15296233.7 12653945.2 10953952.5 15636183 18693363.4 5751111.7 16225491.6 16079858.1 10253165.2 11244237.8 16057281.6 10539924.5 12700718 16298122 7821182.1 7318360.4 7820635 12918271.1 184.0817_55.9 C04744 26-Diamino-4-hydroxy-5-(N-methyl)formamidopyrimidine M+H Unique InChIKey=CGWDNAFNQOBSCK-UHFFFAOYSA-N 184.0817 55.9 3 184.0945_65.8 482857566.8 352549112.4 371906486.1 344600045.8 354909231.9 380476845.9 395174708.4 455783924.4 423903431.2 395214153.7 440241574.5 506407837.9 479840873.6 535177920.8 484584192.2 232880505.8 333965452.8 443614679.1 457126738.4 450155210.9 288328170.2 465361724.5 271398898.2 475918379.3 373954531.3 383267420.1 364658512.3 393122126.2 661899258.5 327916239.3 489082377.3 339620207.7 484563317.3 182021753 582042137.8 479757758.1 453591815 397979427.1 500581713 457543227.8 432276789.1 361809849.5 391940027.7 297406097.8 421945358.2 525564888.5 366877930.4 403474064.6 332678593.6 331862239.3 345001269 337672792.4 396221651 406729229.9 566100161.9 474880045.6 451323304.6 475330348.9 365956523.6 499123262.5 369567332.5 368257048.3 532468744.6 518251319.7 394055032.9 519156385.5 370696424.2 402251994.1 505742390.8 545794057.8 397987624.7 437934249.4 358047025.1 441902015 360996922 409952274.6 500201242.5 404495996.9 493348625.4 562073439.1 386601295.6 484503562.6 555522821.7 389175199.5 448962015.3 404819896 491250167.6 373878324.9 532549012.3 296474180.5 401392076.8 232403799.3 328945661 200117954.3 326356372.6 456406958.3 431496386.5 262592304.5 283012342.6 342179407.5 314434217 322408289.8 268019140.3 485960470.2 463514228.2 487395788.4 583504498.9 487943950.4 287190158.4 509463788.2 508399819.1 514430448 550797318 337287596.9 383927712.9 386432014.5 512623042.8 413072749.3 418127654.9 377123563.2 326338079.8 507565315.9 315518190.2 281791214.5 503192718 424549796.9 356920120.6 360491920.1 343849278.2 456500573.8 459397765.5 474539648.1 437538180.5 517939673.3 433631370 464825732.2 488477911.4 185366591.8 442025426.8 313523777.9 519251613.6 444549572.6 368277357.7 369478057.2 590469651.8 514946225.1 410339273.3 429365938.6 453341508.2 274936364.2 308703183.8 143278704.1 382018938.1 430518258.1 436569877.2 299910673.3 286747014.7 354915691.5 317284349.2 449090260.2 386638936.2 329910562.7 277812399.1 349945462.9 453464008.4 578933457.2 455285839.6 444403725.1 448501330.2 320034652.8 372137853.7 441714506.8 486335365.5 397393012 218567426.5 371401358.3 392271001.3 605520286.4 554472740.5 469676116.5 484897796.7 479465814.7 394206821 355730152.1 423832492.7 460001370.5 531517077.1 446632130.7 551133293.4 386578976.4 433642609.3 484722443.3 498849479.9 437021160.3 443629245 427253264.4 453609712.3 302848534.2 345539352.2 340214161.8 313793894.1 259490673.3 532824661.9 332545176.5 513845033.6 557953735.1 382968653.3 415748883.5 552553177.9 507592425.5 497700182.7 431654896.5 368504842.1 499243059.3 498876554.7 505149411.1 540309283.1 563101574.7 306912834.1 476737047.6 442636183.8 429414437.5 359111249.6 351862687.9 482267482.1 421637547.2 434790554.8 483067025.6 375396469 560351627.3 495682948.2 446457017.8 360338874.2 407601238.4 318406674.5 422190073.5 410668263.5 457726311.2 494109561.4 284374031.2 471971983.5 305350682 400272764.4 258458419.3 223470785.7 255336794.7 383396235 184.0945_65.8 - - - - - 184.0945 65.8 4 184.1082_89.7 0 0 0 0 0 0 0 0 0 0 0 9787798.2 0 10574210.7 9485620.9 0 0 0 0 0 0 9774222.7 0 0 0 0 0 0 11569678.9 0 0 0 9727621.3 0 13238601.2 9290166.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132871372.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161554237 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116135770.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5003602.2 5996486.9 0 0 5301320.9 0 0 5687563 5787883.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5226552.7 0 0 0 0 0 0 0 5286188.3 5396130.2 0 0 0 0 5324963.3 5531729.8 5298698.8 0 0 0 0 0 0 0 0 349703.6 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 154536465.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162967.3 127818 0 0 0 158392534.3 0 0 0 0 0 0 0 0 0 0 0 19637.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1908032.2 0 0 0 0 0 0 184.1082_89.7 C04259 NN-Dimethylhistidine;NalphaNalpha-Dimethyl-L-histidine M+H Unique NA 184.1082 89.7 3 184.4855_277.3 5938257.2 3624802.4 3729542.4 2924083.2 2689321.5 3282020.5 3335012.3 2105298.6 2449455.3 3111207.7 3122978.7 2802576.2 2637421.8 3100852.2 3068079.3 1955687 1388393.7 2006965.1 2708562.5 3299039.2 3073087.7 2148096.9 2226890.1 1491123.4 2821825.6 2725887.5 3160536.2 2193523.5 1910687.2 2091222 2124428.9 2714327.8 2345303.7 1951235.2 2514096.2 2804284 2652054.4 2152052.4 1969933.4 2697949.9 2373834.7 1350846.3 1906851.7 2880883.2 2566270.2 2207581.8 2437635.3 2716830.6 2765472.9 2351122.3 2303282.6 1995475.3 574594.5 1089703.3 2674988.1 1990539.3 3031730.9 2848209.7 2679603.6 4275682.8 2755146.6 1771894.6 3100424.4 2420303.8 3225619.2 3592499.8 2001135.2 3051355.9 3186715.1 2970744.6 2052264.6 2932498.2 2312985.5 2842338.3 1632756.3 2378325.4 1432989.2 2567724.2 2777628.8 2593614.4 2007898.2 2830601.7 2935310 2709167.1 2961349.6 2450786.1 3710951.2 1217216 2627729.9 2656650.1 3256752.9 1698797.2 3127161.4 2469855 2905649 2725136.6 2149980.5 2508946.2 2664043.5 1344198.8 1093491.3 711082.6 1121991.8 2558052.5 2252087.8 1855628.7 2963317.6 2712173.5 1903077.2 2754080.1 2189351.2 2900808.1 3229172.6 1128325.9 1801429.7 3327984.3 3112625.2 2426909.2 2542960.7 2105695 3052514.9 2804995.3 2997834.1 3421147.7 2452288.8 2823454.7 2153660.8 2102424.9 2629946.4 3188958.5 2546397 3333127.8 3231370.8 2803901.3 2839602 2980795.8 2350487.8 2012607.7 3570596.4 3307124.9 3437900 2381167.4 2362768.3 2311096.4 3301259.8 2744553.3 2431741.9 2176194.4 1485289.6 1690551.9 1932578.9 1585192.3 2498458 2629102.5 2107911.3 2711874.6 1706691.5 2441802.4 2267497.5 2009811.8 3132567.4 3331452.1 3963225.3 3107215.5 3976353.9 1249428.2 2951279.5 2976075.5 2559116.1 2333627.4 2485351.3 3399082.6 3094683 1869457.2 2473350.8 2264627.8 2805365.1 2900750.7 2626552.4 3407897.1 2493615.6 1683910.3 2173151.7 2332800.1 2550992.3 2538701.6 2983050.2 2776924.1 3008371.6 3445233.1 2791729.7 2315621.3 1850177.9 2910893.1 3066518 1754951.4 916102.8 1374886.4 1986320.4 1079751.1 1334835.7 1727835.6 2404608.1 2461596.2 2719476.9 3246224.4 2201281.1 3217385.3 2847551.8 2692622.5 1917829.6 2695553 3815175.3 2275268.8 2763654.6 2917160.4 2915358 1092545.1 2067449 2290470.5 3011363.4 3343980.9 1568549.9 608998.4 1862620.8 2317753.8 1634350.6 2885855.8 2303043.7 2721726 2981366.6 2751187.2 2988028.5 2758734.4 2155025.7 3041187.3 3135320.1 3124844.9 2852001.1 2740921.4 2071327.6 2253945.8 2620696.6 2749240 2473424.7 2409793.1 1808210.5 184.4855_277.3 - - - - - 184.4855 277.3 4 184.9331_103.7 776579.2 714437.3 96816 1534755.8 1435151.7 296636.5 270593.7 641853.1 440537.3 532220.4 612229.5 236293.3 197583 785248.7 553643.9 430728.1 331274.6 486292.6 607226.4 426096.7 151067.2 141547.4 145216.6 821203.6 190199.5 32657 0 818960 263676 201737.6 153918.7 313957.3 96011.3 303846 498856.6 10996.9 0 217742.9 163670.4 606791.9 105971.4 1199465.2 108865.6 615849.8 149702.7 100572.4 94659.5 318474.9 8480.9 673956.1 0 0 0 0 320365 788417.2 829444.8 0 269804.1 82947.4 166037.7 113941.5 101582.9 134240.5 359469.9 550311.8 1404432.1 861970.9 1027526.3 278074.3 575597.2 251721.5 70810.2 160071.7 0 0 686113.5 0 21765.8 316003.9 528534.1 608982.7 408049.5 0 101563.8 124029.4 823225.3 325586.1 0 4392.1 459382.9 551010.1 586144.7 573896.2 885526.9 118718 386523.1 0 0 0 0 1133758.7 0 620900.8 0 200596 616486.7 849511.3 864231.6 152227.5 521299.4 92475.8 450759.4 512002.4 697269.9 27512.7 712198.1 160990.7 184084.9 693768 55774.5 420026.9 227680.7 0 0 354829.5 640869 724868.2 729858.7 246914.4 0 0 569916.5 1193906.5 0 0 0 471186.8 0 545315.1 156494.2 0 454514.1 195470.4 500374.9 506184.2 625642.4 0 0 0 0 6894.8 0 0 571988.1 21368.9 934515.8 402212.7 146576.4 406797.1 0 135008.6 1001276.1 356996.2 423638.9 630982.4 244509.8 447806.1 375321.4 699732.7 0 368439 625267.3 234583.3 0 6780.7 0 224620.2 393537.7 1282639.5 538432.5 493359.7 148192.3 206035.8 418532.2 214970 929705.3 674084.6 0 246453.2 0 508051.9 0 321210.8 222432 62998.1 1014984.2 831184.7 0 1166317 0 1329430.6 130660.6 760401.4 147657.6 337965.2 204124.3 724062.5 519393.6 293775.6 140016 194503 1515827 252803.9 506683.7 305992.7 210586.8 0 255835.6 317274.7 0 332039.6 0 0 0 0 0 174489.8 139462.6 180424.5 165036 0 179124 322620.3 942924.2 135866.4 0 209852.4 0 158138 159074.2 658849.2 186048 0 0 0 155967.3 184.9331_103.7 C14430 Dichlorvos;22-Dichloroethenyl dimethyl phosphate;DDVP M+H-2H2O Unique InChIKey=OEBRKCOSUFCWJD-UHFFFAOYSA-N 184.9331 103.7 4 184.9461_110 0 0 0 0 0 0 0 0 1518461.2 244987.8 0 321791.9 413328.9 419732.1 361093 431062 416046.2 511732.7 463763.8 389456.1 461874 460139.2 582686.5 515597.6 565083.7 0 0 0 0 0 243467.9 358171.6 325095.7 332857 0 356662 465321.4 442646 408102.8 472763 448302.8 315184.7 428233.6 388328.3 333762.6 374174.1 623656.6 463917.6 0 0 0 0 0 0 0 0 0 0 150752.2 0 0 362226.8 0 271762.7 282246 379577.1 377421.2 402376.3 261585.5 332179.8 378068.3 381741.7 382992.3 447291.5 0 0 0 0 0 0 0 0 1392616.2 0 0 304717.1 359958.3 395429.9 390086.2 389225.1 449543.1 404038.2 511912.7 564244.5 455492.8 440438.6 457781.7 0 0 0 0 0 0 0 0 0 0 0 0 134331.5 250148.8 222088.8 310321 347519.7 333135.8 414047.4 262043.5 349238.2 326573.5 437250.7 464959 390097.6 506390.4 0 0 170212 368917.4 308396.2 361888.8 379505.1 478498.8 561734.4 548422.5 432340.3 709902.3 817605.5 748647.6 0 803312.8 594057 612184.2 482337.8 597266.1 740614.3 667591.9 1047334.8 0 0 0 0 0 0 0 27552.6 213288 216947.4 371945.9 287483.2 271334 502140.5 537921.9 558764.1 575950.8 532549.3 832209.5 479607.9 586408 624464.7 367741 786579.7 709323.1 970920.1 675983.3 0 0 767601.1 152347.4 266510.7 291257.6 399953.2 398212.5 380356.8 494491.4 474724.3 403124.4 664032.5 441367.6 447604.9 519511 885532.6 642055.6 581964.3 714396.2 695142.2 731693.6 754698.8 0 0 0 0 0 0 0 195475.4 146418.8 182817.1 390050.9 367173.1 285829 292068.6 325768.1 458482.5 384777 367528.7 416238.7 331991.8 398074.4 338075.2 281015.8 386925.5 509937.4 584896.9 0 0 0 0 246825.2 305435.1 359898.9 539872.7 557417.7 518110.6 591220.1 577702.7 0 592699.4 640693.9 699008.3 864062.5 859206.2 799262.3 1069628.7 671710.7 0 0 0 0 184.9461_110 - - - - - 184.9461 110 4 184.961_294.5 1575867.6 1970831.1 0 1309706.9 1995537.2 1811813.2 2423249.8 2229552.1 1882915.1 2173169.9 1787807.2 1834776.2 1791715 1841916 2132637.9 2314543.3 2271193.6 1829248.6 2075967.5 2008495.9 1945192.5 1314246.6 1739743.2 1089062.6 1182180.8 1293836.9 0 1650486.2 1503270 1352390 1316147.5 1126078.7 1157371.3 1534910.2 1440694.1 1375261.2 1136552 1549931.9 1278957.5 1064790.5 1152295.4 1008065 1398393.9 1516729.4 1612924.2 684590.4 1330586.6 980847.1 1568084.7 0 0 0 0 0 0 2045455.3 2380949.7 1820812.6 1735217 1141012.8 891328.5 1234348.5 985880 2237478 1796217.3 1584032.4 1461968.3 2240645.7 1968763.9 1552255.6 1837296 919706.7 1666700.5 1653220.7 0 0 0 0 1700610.4 1444293.1 786225.5 1746031.6 1580762.9 1477025.1 1333613.2 1573661.7 1416247.9 1416109.9 1414693.8 1516314.4 1811287.1 1699098.2 1173855.9 1385991.9 1670740.8 872171.2 0 0 0 0 0 0 0 0 0 0 1208774 1267253 1416815.1 1779846 2220786 1723640.2 2212833.3 1138132.7 1314128.4 1647456.9 986442.2 1695985.9 1441215.3 2089834.4 454923.4 1857243.7 1186891.4 0 1425273.2 1549077 1885881.9 1489963.9 1577251.8 1589450.7 1180156.5 1590207.9 1532628.1 2352501.8 1489400.3 1121345.7 982046.1 1648951 2128597.4 1857515.5 1736192.8 1491865.5 1603580.1 1792558.7 1744699.4 1346250.2 0 0 0 0 0 0 0 1455969.7 1986088.7 1329998.5 1546890.7 1283122.2 1178076.4 1881806 2023510.3 1824092.3 666252 716143.2 629478.7 1430827.4 1688012.8 2000708 1115731.2 1735343.9 1680011.2 1696746.9 1366219.1 0 1910112.2 1636633.6 1493497.5 1213884.5 1503806.5 1952905.3 1512154.2 1912044.8 1342331.2 2042997.6 1715600.2 1455542.8 2052097.4 1747675.2 1813146.4 1736055.2 1495877.8 1381670.6 791992 1308685.9 1455659 1347423.7 0 0 0 0 0 0 0 1701166.9 1884327.1 1373060.5 1571248.9 1406560.8 1421274.5 1520784.8 1617983.1 1582404 936737.3 1235863.2 1430873.6 1537193.8 1590521.9 1519500.4 1324246.6 1834383.5 1854956.5 1284328 0 0 0 0 1562220 1399151.6 1690410.4 714887.7 1273566.9 1984808.5 1403328 1017874.3 1469609.9 1064366.2 1689412.4 2098164.1 1667268.4 1912406.1 1836422.6 901626.1 0 0 0 0 0 184.961_294.5 C14301 Dicofol;Kelthane M+2H Unique NA 184.961 294.5 4 184.9856_92.1 37267871.2 35987263 21832389.6 18547613.5 26391035 27949614.6 31995957.8 32032056.5 34198622.7 28612755.2 30184187.2 31444585 26962203.3 27856107.4 30437919.7 29386456.2 27109117.3 26666655.3 28964894.6 27000191.5 24931585.3 29255379.4 25873456.1 25482311.5 31433004.3 19484546 5221959.3 19379173.7 21037975.6 24539031.4 24531152.6 25970335.5 26642735.6 25828019.4 33475680.4 23138877.6 24605495.5 23538276.3 37493691.7 24350337.6 28003705.4 23656882.4 27689560.6 28450362.1 23539967.1 25218159.2 25089624.5 21795234.2 17282867.2 14508834 11602634.9 17323530.5 13410542.1 14687462.9 17776654.3 22083504.8 23265868.8 28594267.5 27077923.4 27885846.5 28002228.8 28035156.8 25157195.2 27683368.7 29845113.9 26939286.1 29287678.9 26509343 38624289.2 29504676.6 34843039.8 30408995.5 26037127.3 36965811.8 17903480.2 13570110.9 34671895.2 33712022 24030186.7 25324787.3 28745270.1 26506365.8 29990051.1 25037348.3 26824748.4 26273316.6 26857367.6 25674556.2 25456991.2 21466773.5 23760919.8 24352044.5 27090057.2 28255413.7 29028824.9 24605109.8 26792661.9 17178997.4 11799636.2 8976060.4 7990672.8 13798109.6 15094119.9 15951826 24383142.3 34382633.6 33027195.1 25890218.9 26168812.9 26742366.1 26912167.7 24824018.4 30459229.3 24795121.7 28613827.7 25141530.6 30324635 24026824.7 25121728.5 26322020.1 26140712.8 31011823.9 25725479.9 17286665.2 22678155.3 23551243.1 25505517.6 27834187.2 27437520.7 26611585.5 23720450.5 26598484.5 31087981.3 24869191.4 23017963.7 26223318.4 25326028.3 24904959.2 25729431.8 27679877.3 25041425.6 36449050.8 26096351.7 31239360.4 26833180.2 28170757.9 20729147.1 9976640.1 7872907.5 10701315.5 12490070.3 22494675.3 21487761.1 24966530.5 21936558.7 28667076 24236795.6 27508927.9 30477295.1 22992000.2 24091389 23664162 35567387.7 25128184.5 23344099.6 25008153.5 24073246.4 24432589.2 36699343.8 30696542.6 24732780.8 22901775.8 25476197.6 17585643.4 20826536.7 25164761.1 23654287.5 27167452.5 34623738 30796883.7 32831137.2 23612841 38141894.6 22030020.2 24215215.4 31399735.5 26459782.8 29432680.3 25714185 24363005.3 27758140.4 25898555 25387073 24237103.6 24001298 24053009.5 8291959.9 18039553.2 9306607.3 16722794.2 8585814.8 12209893.3 19118589.8 21517938.3 25154484.7 28379335.9 25027216.4 26983230.3 26875470.8 28891225.8 26707986.9 25761448.7 27792599.9 36132664.8 27592548.4 29402597.1 27866528.9 27520885.2 23836367.1 28031417.8 28151526 26906770.2 10859461.1 11378275.8 21027901.8 26696556.6 23618443.8 26202926.8 24803891.1 24777925.6 24633094.9 30784983.4 34493731.9 39329023.8 18036201.8 25454746 24719752.2 28040871.4 25459804.4 24251221 32925763.7 29577210.3 24128353.3 21017010.8 22465619.3 21878156.2 23143121.6 184.9856_92.1 C03232 3-Phosphonooxypyruvate;3-Phosphonooxypyruvic acid;3-Phosphohydroxypyruvate;3-Phosphohydroxypyruvic acid M+H Unique InChIKey=LFLUCDOSQPJJBE-UHFFFAOYSA-N 184.9856 92.1 2 185.0075_87.3 756123.4 1073283.2 2228244.8 154896.6 0 438808 1381488.6 529424.8 260340.8 921891.7 1754422.8 1020417.6 433407.5 578457.2 1550970.5 1037911.5 573305.9 117900.8 1713570.5 535790.2 477322.1 542816.9 455618.4 297113.3 710448.6 544248 0 762987.2 1892412.9 320045.3 1147285.7 1362756.2 226278.1 431268.6 0 876576.3 323276.2 231140.8 630446.4 165807.8 626169.7 384247 2094764.4 1134722.3 788508 314791.3 878314.7 539108.1 0 0 0 0 0 0 0 0 681966 0 564244.5 0 0 1186535.8 299509.6 1081479.7 201476.8 766933.8 1203467.4 0 0 330703.4 2003715.5 771482.8 694574.3 0 0 0 0 0 0 1125713.2 0 0 804687.7 72198.4 0 719701.9 0 401168.7 525130.7 498384.4 666871.5 1049070.5 0 0 299080.3 1183239.1 1279253.8 0 0 0 0 0 0 0 0 585203.4 0 1493739.1 0 0 0 981983.8 531868.9 700476.6 0 689188.3 581988.1 479390.8 726487.5 450911.1 496476.5 557477.6 361266.5 3395738.8 773935.2 791741.8 393457.1 721787.4 728840.9 764292.7 338446.4 0 0 977705.8 339445.4 413497.9 282624.7 149292.9 353851.9 1090285.6 662009.1 979557.6 350664.9 0 871513.8 1099682.1 0 0 0 0 0 196328.8 830076.2 0 1229589.5 771853.4 818106 344352.5 480410.4 272781 577752.2 748783.6 0 634793.6 0 663597.4 757581.8 601249 0 334447.4 839175.7 868203.2 316374.4 0 444770.4 543055.2 0 0 858974.5 332976.2 0 866016.4 553205 1039626.2 0 598217.1 1454146.5 787159.7 1012844.3 504055 0 300500.1 328310.9 0 0 996159.1 3597529.5 0 0 0 0 0 0 339928.3 900984.2 0 0 866464.4 1219405.3 0 639756.8 595681.4 809443 2682151 381596.8 0 1144997.2 586910.9 389138.3 0 803883.6 0 0 0 0 0 0 515084.2 508626.8 0 1027197.5 885534.3 628632.7 414431.5 322629.5 472566.3 669653.2 0 0 0 793065.6 843236.2 0 0 348906.7 2799019.2 0 185.0075_87.3 C03671;C08476 2-Pyrone-46-dicarboxylate;Chelidonic acid;4-Oxo-4H-pyran-26-dicarboxylic acid M+H;M+H Multiple NA;NA 185.0075 87.3 3;3 185.0146_75 1995228.4 3277928.2 0 174499.1 194413.3 99034.7 0 0 465141.8 488155.1 0 356166 555132.7 207417 255912.7 196422.2 10296.8 795427.4 0 235391.6 770005.6 873362.1 2090346.2 737247.8 1075670.4 1154825.6 789776.7 348961.6 334205.6 1056731.3 70327.1 0 1062584.2 430050.6 0 0 802758 360189.5 497562.1 600735.5 9556.9 0 0 375532.6 401121 1359498.9 464067.7 169024.5 161994.1 0 2226350.8 538533.7 185662.6 214453 198156.8 240360.3 299907.6 298522.5 189396.5 0 418610.2 345619.8 301381.7 281138.9 678735.5 71442.5 0 0 0 0 4167039.9 114938.2 51017.9 0 162945.8 348518.7 4305792.6 0 0 0 59547.5 0 0 156679.4 1531196.4 0 0 24742.5 1639038.5 0 0 0 0 0 1218071.7 0 0 0 0 285671.6 474847.8 6031712.9 0 1157756.6 0 133829.1 0 196857.9 0 0 284311.4 83111.3 137931.8 1097316.1 0 0 1133517.2 158201.7 332065.7 524105.7 134323.9 2761163.4 0 222513.2 293142.7 0 0 136404.8 68152.8 193565.3 189130.4 0 0 154341.1 233286.2 282706.9 118989.3 0 314419 0 1285716.8 0 0 0 2181067.1 0 0 0 758748.6 735975.5 0 0 204132.3 0 0 0 88394.6 0 0 281501.1 1395920.6 307779 0 154344.8 459839.4 1348790.3 262291 747539.8 0 464252.4 252803.4 0 219467.8 660044.7 238251.5 221700.2 0 0 372975.8 506631 257290.3 870789.4 0 211377.6 202208.6 543200.2 5160274.9 0 0 0 0 0 224166.2 200248.4 0 204653.1 0 0 0 341122.6 0 700076.1 0 0 0 358982.5 0 671930 307934.5 0 288658.6 256298.2 396206.3 0 349179.7 0 0 0 0 0 6000358.9 0 313953.7 1516761.3 253143 1228684.1 319706.2 0 0 0 0 532075 722305.1 982280.4 0 0 0 0 0 0 0 0 0 0 0 506489.8 0 185.0146_75 C16613 6-Thiourate;6-Thiouric acid M+H Unique InChIKey=SXHQUGJSTGOXMD-UHFFFAOYSA-N 185.0146 75 3 185.0234_110.5 197813379.7 290980800 249665840.9 244586616.4 150986578.8 141131079.1 140904703.8 153079712.8 141123374.2 137053933.4 132698434.7 138236721.6 135404428.6 132605651.5 131250924.5 120770386.6 122792252 123234951.3 143588051.3 135179656.6 131868445 124577883.6 117196356.3 123256284.3 124248548.5 239914834.5 228706365.3 127049462.4 124969813.8 116705020 122463325.4 106483290 133234096.8 130635836.1 123859665.9 116617388.6 133155641.7 134554820.7 132563102.1 86645674.5 91562383.2 92512163.1 94124278.5 105129499.6 109722484.7 113454396 117957130.1 111033757 170371391 156806208.5 243244750.5 256667608 314955905.1 279901505.6 121416423 122046187.2 127264814.7 126368385.6 122339632.8 128251381.9 126146853.2 112715521.5 125962042.2 129003761 121276652.8 128698118.3 126128475.3 128119581.8 129080323.6 132560138.9 128244758.2 118745089 127528494.4 127931300.7 221434402.6 233934902.3 122839114.7 116946044.8 124741617.4 121912997 124035317.4 117031290.9 128651044.3 114680123.2 117337226.6 121701609 124778119 122220842.9 116043675.3 117917958.4 119049967.6 127092467.4 128221012.8 116254525.6 130833814.8 123645582 124959314.9 194257939.7 193890100.4 229719764.5 298315747.6 244344018.3 245442330.4 125718058.7 132549933.5 137094588.3 126517660.7 120774689.5 111902561.1 127747005 130071497.5 124247011.9 127401085.3 123462217.8 128785323.7 122860218.8 123168193.9 125960259.3 118061283.1 123667655.1 115998454.8 134830644.5 127143724.5 165136699.2 126514763.5 109898837.6 136795650.8 118912856.9 133575845.3 127557875.8 119106960.8 123868645.2 122572705.6 111791242.9 124108505.3 109511007.4 123709038.7 137603971.1 119443923.1 121611821.3 121159804.6 119445301.8 127017087.9 127743302.7 121244215.2 130644582.5 220874157 230424311.6 287458020.6 271008320.9 272678903.1 146153281.4 129720335 130718338.5 122826491.1 114116903 122460983.8 136613379.7 120803144.2 123909718.7 125697651 115777037.3 123072344.7 124613685.6 118533391.1 139710282.1 119937942 135664946 124010896 136548726.2 133334743.5 139957202.9 130519567.8 277760870.3 165378775 132563951.3 130656370.9 132063879.6 121219334.4 110829805.5 126997606.5 125861896.6 121285103.8 116943906.6 137602295.1 120634536.5 101328857.5 107517551.8 127562322.2 108485364.5 126794096.1 112774835.9 134115047.1 119036991 110245021.3 117771305 193735917.3 145734509.7 281075329.6 244217949.2 145556237.5 233516903.1 122482194.8 102929791.1 127178174.5 128623618.7 129834222.9 115429835 105574667.7 101093641.9 106042279.5 116959200.7 108780851.4 120768928 118770274.2 112908315.8 131096601 122169042.1 110171971.1 123856399.4 119602209.4 120692603.8 312781407.5 265515311.5 119465265.7 127545781.2 118949791.1 130107914.7 119261215.9 120568553.7 118207346.1 122084913.1 126248643.3 132172889.8 145421537.3 138029953.9 131033198.1 135009864.3 140504195.3 119279541.7 127444753.8 127289734.6 136884663.4 191476989 190776508.8 211908213.9 131757533.3 185.0234_110.5 C01275;C09964;C15606;C16149;C16214;C17211 (3E)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate;trans-2-Carboxybenzalpyruvate;Purpurogallin;12-Dihydroxy-5-(methylthio)pent-1-en-3-one;(3Z)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate;cis-2-Carboxybenzalpyruvate;3-6-(Carboxymethylene)cyclohexa-24-dien-1-ylidene-2-oxopropanate;2-Oxo-5-methylthiopentanoic acid;5-(Methylthio)-2-oxo-pentanoic acid M+H-2H2O;M+H-2H2O;M+Na;M+H-2H2O;M+H-2H2O;M+Na Multiple NA;NA;InChIKey=CILXJJLQPTUUSS-XQRVVYSFSA-N;NA;NA;NA 185.0234 110.5 4;4;4;4;4;4 185.0319_93.8 14534051.7 48743952.3 35489347.1 34221805.2 17100164.5 17825250.7 14932695.5 15440471 15748145 4286801.2 11555868.6 13231454.1 10821978.6 14760543.7 15914672 12870827.1 15885093 18125114.9 14622106.1 17013186.3 16203293.5 16382616.7 15519621.2 15402580.1 14554284.7 36255131.5 34347130.3 26233714.8 17421931.8 14166089.8 12685519.9 15810316.6 14769896.2 11854869.1 17387026.2 13452749.5 11288264.1 15615631.1 15198106 11336059.3 11354934.1 15151510 17291880.9 11638670.5 9304261 16726102.5 15597558.9 12966260.8 29666310.9 28762685.6 46668217.2 44355526.5 39334946.4 38853532.3 14411748.2 15632798.8 15569008.6 12505272.3 11602447.7 16101906 16658173 12866197.1 18813887.1 12567334.8 20126745.2 17890549.7 17557121.7 12021656.4 15236246.3 18456807 10340612.8 15475119.2 12306572.1 12840451.9 38583238.9 38405533.4 13137127.1 15132835.8 15258824 14795268.9 13409754 16010388.2 22752317.9 12523248.1 12122259.9 10850739.6 14433836.3 12310717.8 12540935.9 15927221 17288926.6 11580015.6 20478211.7 13098659.7 12430116.8 13892990 12551613.5 29123062.8 29544243.2 42515318.6 41196164.1 31268831.1 30316286.4 16032942.6 16099615.3 13691771.2 14146009 16208047.5 14798134.2 15105764.3 16503343.6 14966178 20953827.4 14628672 13402053.5 12754123.4 10725431.5 7956035.3 12453136.7 13870880.5 14053887.3 15289323.3 14331737 29824986.8 12599536.4 14781241.1 26813126.7 13329763.6 10335750.4 13891918.6 13332774.1 12699709.3 13099601.1 16805177 11122379.2 14244652.4 13390005 38127077 14681892.5 17944733.2 11952051.9 11872756.1 17616806 13145494.8 15102569.7 17312825.2 43926419 42246425.6 43879217.7 40658536.4 48397950.3 12440614.1 16275468 11450205.5 16633876.5 13218048.9 13798038.7 11897003 12671639.7 13322374.8 15282979.9 18560999.1 13294982.2 10597855.6 13578740.1 22256673.9 14214035.2 11847182 14868796.3 12100295.8 12189665.6 13336272.9 13794047.6 39297910 14916573.6 15233831.2 16703977.3 15319188.3 12966066.7 17881206.6 13882464.1 14718871.7 10367710.7 15511311.2 13319668.7 15652453.3 16887354.5 15274636.5 15166199.4 14022172.2 16606197.4 14051675.1 16517176.7 14765851.5 14228182.3 16207322.6 41701421.3 38988619.6 40997622.7 48654392.8 33408953.4 36101012.4 17716921.5 16025097.5 11346190.1 18783692.2 13258665.4 16103073.9 17790352.7 8481144.5 15741396.1 15877454.8 20296041.4 10891993.7 13619730.9 16247769.4 16291422.9 18855564.6 11562368.8 11434270.2 10462473 13050578 39172693.6 35650187.7 16339673.1 18427130.8 16172499.4 14912675.7 9502881.2 16552012 17794456.2 24257301.8 7627001.8 12183594.4 0 13012858 15991638.5 14772851.8 11316226.5 14032373.6 14688113.9 14385265.8 7415546.1 26366724.7 25610951.1 36285601.3 9408269.3 185.0319_93.8 C11821 5-Hydroxyisourate M+H Unique InChIKey=LTQYPAVLAYVKTK-UHFFFAOYNA-N 185.0319 93.8 3 185.0408_69.9 224698.8 357232.9 1310279.9 1779699.8 0 1342653.8 1897077 0 272722.6 242065.2 0 731482.2 0 1869556.6 962246.8 81776.3 890597.2 1622295.7 1180979.4 706381.5 473990.4 1764689.8 248924.8 1803106.6 228402.1 1276153.7 0 626523.6 956204.9 0 1793330.7 0 4992744.2 377165.6 0 2782364 0 227407.1 581653.5 703240.1 127819.4 548951.4 0 2079135 123465 2148145.6 92790.6 1868817.9 1394862.7 2746172.6 525205.6 1044641.9 0 920893.3 2138539.5 2250854.9 781598.4 94426.8 2062019.1 0 1744417.2 1478492.6 0 600774 2375770 1469857.2 641819.2 1547582.5 890785.2 1859879.2 1129698 44395 901091.7 338101 0 3710845.2 25612.7 1608925.2 104062.1 1620399.9 147899.7 1264294.6 0 832770.8 1692608 867506.4 1681717.1 329343.5 169580.1 625587.2 595601.2 257228.7 681260.1 702858.9 752574.5 917160.9 874629 2183681.1 4194640 1044180.9 2415710.9 2710982 4071744.1 1069944.2 633189.9 1914689.1 775387 573918.5 331327.1 1681838.5 833157.8 1874316.6 777446.1 388058.3 1907567.9 760739.5 370835.7 2329393.7 755611.9 402117 1018600.4 183194.1 394017.9 383242.5 223084.7 531319.3 0 3669506.4 1141183.9 281466 635848.7 545091 376851.5 803894.6 1074128.9 1257878.5 1574490.8 0 353048.2 700375 588334.1 702394 293916.5 654996.8 1389178.3 2951745 1021863.6 0 0 2905461.7 1666929.6 593189.8 745097.2 683741 1616457.4 797453.1 640273.4 757230.9 658757.3 735137.2 811108.1 667686.4 1053532.7 703980.1 866954.3 1997924.3 751045.2 594680.1 670255.9 936031 1138657.7 613419.5 765421.3 0 886375.6 1038840.6 2334199.2 1243305.1 904981.8 872528.2 652032.3 525442.3 1308754.9 771062.8 1187049.2 1125552.5 633704.4 1197760.2 1891878.7 535421 0 848093.9 690645 1415167.3 733193.9 753699.7 7275243.6 0 1320909.4 5595652.8 763148.7 2373426.8 855204 1298023.1 379305.1 0 1255505.9 2794243 235916.5 2033404.3 579438.7 556610.6 1911877 636983.4 2696554 1360607.9 298570.3 490063.8 430696.8 337366.3 1739386.7 790093.7 1249639.9 0 975324.4 697890.9 1597841.1 0 1372946 735367.9 650951.8 411585.3 427579 1058899 0 694731.2 355343.8 0 1685307.4 496409.1 373909 489014.2 0 190089.2 812520.2 1894254.6 1009327.4 185.0408_69.9 C20125 Dibenzothiophene M+H Unique NA 185.0408 69.9 3 185.0979_65.3 31663132.5 26447118.3 27799323.6 26779227.7 27650492.8 30189294.6 29674125.9 30388444.3 29267907.2 29156561.9 30362433.6 33510525.4 33268812.9 34986531.9 33276410.2 23262874.8 27660014.9 29997236.7 31256701.9 30109128.5 23542305.7 32773802.8 26136575.8 31427698.4 28607721.4 27850657.9 27261309.9 28780454.2 39352806.8 79006023.1 32057971.2 27707283.5 32863303.5 21490702.8 36614634.9 31999824.6 29761782.9 28817475.5 36017928.4 31507796.1 31730747.6 27848657.3 29928574.1 25970233.8 29480194.9 34713545.3 26998948.9 30207744.5 26252549.5 26712029.7 26176826.4 22549036.8 30365712.2 28784237.6 45287082.2 38024106.2 32612904.1 32850172.1 28282766.2 37266114.3 24703084.3 26077821.3 40076619 40004343.1 25788951 36400896.5 31206751.3 27766078.3 39963897.6 39448379.8 33055209.7 30212891.1 24487680.5 31036067.4 27733484.2 27990449.1 36853703.9 30403234.9 36779614.2 42286521.1 26060790.9 36264415.2 42835803.1 28491383.1 37123955.9 31170874.9 41080539.4 29995929.2 41368938.7 25804558.8 29010343.5 18452186 22747232.5 17039397.4 23680803.6 34316125.3 31287628 20593535 18952017.7 23734559.8 21635039.3 20951436 18794402.2 41421926.3 34158634.3 33806791.6 43143339.8 36058037.4 21071814.1 39472180.6 38192720.8 38494591.5 40125501.5 21652198.7 25868514.4 29733437.9 37992386.7 30715359 29976688.5 30919143.6 23307266.1 39366962.1 22458699.2 19199960.7 37979464 27648035.8 42191848.1 26344455.6 23161659 32858915.4 33081509.3 33179885.5 31063782.6 39431581 32626173.5 31657242.7 37043422.7 0 32766409.4 22662555.8 36505796.9 33008059.4 25582079.8 22888505.3 45160840.4 40343824.3 31644176.5 31467838.6 33403583.5 20500922.2 21583359 9389268.5 29004118.1 32718526.7 31682229.2 22541156.6 21354888.1 26441797.9 23817887.1 33747177.4 27682672.3 29927539.8 18996042.3 25601120.7 53368402.9 44229174.8 34158963.2 31046897 33482198.9 22116022.8 26015797 31020061.6 35110409.4 28584268.2 14753224.3 27312131.5 27284259.2 44066498.7 40851043.2 37019708.3 35865068.5 36773860.9 29677019.2 25757773.8 31563333.7 33859129.9 38591228.7 32022522.2 42674160 28971465 32033715.4 34633059.2 37664758.9 32614465.4 33912576 31597328.9 32314579.1 29942212.1 24829885.1 23414935.8 22484015.1 19210839.6 41158584.6 25667545.5 38583860.2 40645701.4 28412216.5 29335804 39164301.9 37518385.3 36591126.3 32347840.6 28392151.9 36921651.7 36040119.6 37462726.1 39067267.9 39660418.6 27020922.5 36649208.5 35175047.5 32052550.2 24604870 24930353.9 35221772.4 31485405 56762861.8 33327595.5 29642640.7 41211722 38046362.2 32304860.1 26239572.7 28789625.4 32576710.7 29903750.4 28893869.3 31210772.4 34757735 22522948.9 33996081.7 25573717.1 32174004.1 16577894.5 14558053 16870420.4 28124214.6 185.0979_65.3 C03300;C10610;C11697;C11819;C16431;C16449;C19076 O-beta-D-Xylosylzeatin;O-beta-D-Xyloxylzeatin;Pilosine;Levcromakalim;(-)-Cromakalim;Cromakalim;trans-Zeatin riboside;cis-Zeatin riboside;Difenoxuron M+H+NH4;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+H+NH4;M+H+NH4;M+2ACN+2H Multiple NA;NA;NA;NA;NA;NA;NA 185.0979 65.3 4;4;4;4;4;4;4 185.1152_281.7 0 16157820.1 3291930.3 4066973.1 6054862.7 11444370.9 5673468.2 6040971.8 4559810.6 6549312.2 9250267 4382022.5 2583970.6 0 6003360.2 4334662.1 0 5191339.1 0 6001641.4 3977562.3 6425128.2 0 0 6963741.6 4423179.1 2930742.9 6871723.1 5848177.5 4244448.6 4645600.9 6213288.2 5243917.7 5149060 6278016.7 2974196.2 0 6155312 4155543.6 0 0 4477348.2 0 2784569.5 4742606.2 4249172.1 4780056.7 5558296 3460602.3 3820785.4 4020875.5 3269351.8 1139576.7 2225634.7 4256118.6 7437256.5 2276780.5 3799535.3 2769382.9 1846879.2 2654666.2 1774331.6 8604242.5 0 6110798.3 4809543.6 5229725 6191096.1 6999270.3 8491844.7 9101105.4 6673270.8 7057554.7 9032855.8 3823455.2 5215088.8 971735.7 7176643.2 4394180.5 5374786.7 0 2611600.9 7471452.5 6093893.3 4098598.5 3937396.4 5714122 6275916.4 6316225 4363886.8 3818276.6 7423589.7 6011755.3 6374319.5 4572418.4 10656683.6 8666564.8 7863870 2236934.9 6872366.6 7847078.4 1765903.8 2994560.3 10665946.7 0 11112135 0 3021788.3 5874256.6 8862232.4 5344286.9 0 7849410.9 6126052.9 5396680.2 3132022.8 4445437.9 0 7833893 4631871.8 5704758.8 4513956.2 4059332.8 4166577.8 6775754 2757983.8 1169864.7 4838198.4 6343711.1 2397970.2 0 6321321.3 3903994 6243994.3 4205619.6 5815741.6 4125656 4758887.5 0 5255805.7 6892878.2 5588452.8 3595613.9 0 1703373.7 8295865.6 1058781.8 5323088.7 2952574.1 4073956.3 4611777 4912182.2 5934811.5 5128981.8 4812806.2 3600915.6 1697243.8 0 6181596 7501379.7 0 1750947.9 0 2096807.3 5734280.8 7948714.8 1467515.7 3259027.5 1910497.4 6276143.8 4390460.1 6613035.6 0 3819950.8 5304366.8 7617695.2 5588741.3 4033469.2 6682645 9812994.8 11154069.2 4014226.3 0 5643672.2 2814088.4 4825808.8 4881925 2436974.4 3059459.1 8875220.4 3230652.5 4031213 4554076.6 6856704.4 8664999.9 7371562 2435969.3 4711060.9 5865195.1 6941384.5 5943261.2 6173121.6 0 4892250.1 0 3750496.1 4356901 7329536.8 5637204.5 7422186.1 4320187.1 9910668.6 2529567.8 6224986.1 802403.3 3643000.2 0 7642438.8 5542160 7749638.9 9650929.9 3142989.2 5082817.1 6446117 0 6991768.9 3553940.3 10609305.7 3254793.8 3055100.8 0 2847389.5 3975495.5 5569252.6 6773182.5 0 0 3787333.5 8740281.6 4856378 1066299.5 0 1750616.3 5488733.7 3373736.8 3537714.1 4761758.5 185.1152_281.7 C12261;C14148 234-Trioxycyclopentanone;N-Cyclopropylammeline;2-Hydroxy-4-amino-6-(cyclopropylamino)-135-triazine M+2ACN+2H;M+NH4 Multiple NA;NA 185.1152 281.7 4;4 185.1285_36.1 45939457.7 13581846.2 13412297.4 12885329.7 16175617.9 21396010.5 22904749.2 8133703.3 24936486.3 29288605.6 16452561.7 18127802 12691982.5 27336535 19964790.4 27401686.1 32152708.5 24960912.3 34736367.7 28860468.2 27758922.7 21685874.7 25512004.6 19059278.9 11835053.2 14157750.4 15386254 32236246.2 20614892.6 25266750.6 32362689.3 10664199.7 17644543.6 28126077.3 42471523.2 16492580.3 19701381.7 12404125.7 19374618.1 14854448.9 19678561.7 20406017.2 18745856.1 23858298.2 23113337.5 14981542.9 18619955.7 16536794 14129594.2 12646928.8 8894850 16447095.8 19181975.2 20896467.2 21953806.8 21485472.8 16758655.9 20080590.2 41960899.2 16961906.3 11492873.8 17189696.3 20070922.7 22884724.5 13000473.4 26541023.3 18085481.4 22564300.2 34163877.4 33008407.7 14196712 12522005.4 20378555.2 37994753.3 18241846.6 18150628.6 11136070.5 22766832.2 15419215.1 19849583.8 17889217.9 21213942 29254982.4 8796681.9 22691201.1 14164428.4 19046329.3 24071606.3 13633866.1 29460306.3 22320269 18826484.5 18111752 49099732.7 12497608 11983182.5 24344810.5 16012363.3 16218103 13505794.2 13716379 15638869.2 15895180.6 19672588.5 42307989.6 37904524.4 16470445.5 28221916.7 13785549.4 28161992.3 15316836.9 10615994.1 14307605.5 22925921.7 21314732 24732520.7 17444358.5 19509316.8 30623022.8 25795981 16262276.2 23380027.2 25888394.1 15968262.3 23659878.5 17444294.2 46573657.7 18656663.1 17364054.7 22472579.4 33773168.5 32183305.3 22251027.6 15589767.2 34334494.3 33830435 14915618.9 8875841.6 25886228 11796183.4 23428536 24198474.8 12755006.2 16602587.8 20362392.8 21241997.4 14121924.2 14271487.7 13845481.3 15481174.2 30488847.2 13735319 38924125.6 26430978.9 33497576.6 22905720.1 11958456.3 31865083.9 29901125.8 16864315.4 28239049.5 22532935.3 26430298.8 27547092.9 31788916.1 35338200 23250882.1 14388100.3 18225579.6 9221394.7 20575685.2 27532448.8 25642677 17211809.2 11498246.3 41434040.2 22988259.6 12868970.7 23702422.7 22059047.5 17635474.1 20470673.5 17522680 41807882.4 12347055.2 19052165.7 17742880.3 24477949.6 24974153.4 17223481 17075757.8 14595427.7 24323306.6 12752820.3 22750905.9 21847479.8 15885951.2 9666222.2 8473531.4 15921036.3 14103876.7 15498193.2 20596619.6 19802577.4 11577574.8 21127821.9 22932799.5 25680432 27315564.6 15514738.5 27149236.1 34320146.8 19169219.6 16860060 18489021.7 26387544.5 26300631.7 34817394.5 16623219.4 13436310.4 19304936.7 19589454.1 15661433.7 15308809.2 8884456.5 13644221.8 29163873.6 19165263.3 25491209.9 45291654 33861198.1 39686030.8 14808392.5 27336353.1 9568385.7 25295054.8 12921373.3 11026910.5 20317589.7 25444808.6 20580245.2 26238606.3 16139672.6 14575586.6 14946896.2 12609101.4 26510828.5 185.1285_36.1 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+2ACN+H;M+2ACN+H;M+2ACN+H Multiple InChIKey=NQPDZGIKBAWPEJ-UHFFFAOYSA-N;InChIKey=GWYFCOCPABKNJV-UHFFFAOYSA-N;InChIKey=WLAMNBDJUVNPJU-UHFFFAOYSA-N 185.1285 36.1 4;4;4 185.1537_114.5 906207.6 1245434.3 1361738 1683229 1243778.4 957890.7 844546.6 1454113.9 956036.8 1697197.7 1459372.1 560263.1 1677096.5 1477719.8 1237557.6 1055826.5 643653.6 1116431.3 1148159.3 1010288 814796.8 834038.5 745580.2 297500.1 1180357.9 781463.2 1029654 864561.2 734093.9 753428.6 744693.9 872101.7 794134.6 574560.7 833417.1 773066.2 1391046.7 1004600.4 892227.1 873720.9 1177446.6 875070.1 1179581.3 1322589.5 1119585.8 753463.6 1400795.3 1069521.5 297057.9 510914.7 626109.2 527351.3 417293.9 2128087.7 1101195.6 990827.3 1176791 1219874.2 542165.5 787273.6 956242.6 893461.8 1070263.4 1143490.8 944556 898667.8 685434.4 1131397 616899.9 1031734.7 798478.1 1074435.1 903500 715133.7 1509976.7 1515299.8 1290033.1 1655151.3 1046858.2 1224034.9 1251828 1138979.1 1437227.2 953510.4 1011438.4 950115.5 1170920.3 1307471.7 925639.9 1169793.4 1189855.8 891185.8 520922.7 614834.2 965183.5 660723 1486164.5 549136.3 1327147.1 499204.7 943169.1 1193178.1 1108310.8 1172871.2 1761457.6 1091255.7 660370.4 1089603.2 1052191.4 1195253.5 1035733.1 1069145.1 1373042.7 814266.8 826575.9 872643.8 1076391.8 581230.6 1679261.3 1130828.8 812943.3 644679.5 1092732.8 442851.4 1572123.9 839900.2 900681.2 1457250 945852.1 657336.6 705758.9 714193.6 655377.4 953622.4 1199098.9 1252788.3 1108380.8 1372323.5 1318456.6 367075.6 411383.5 965044.3 1196700.8 759200.9 1213954 521345.9 927072 781745.2 530420.2 527429.3 1261951.3 691836.6 572265.5 1161777.3 664495.1 1022311.6 972034.3 975662.6 1026776.1 1331279 815174.9 971593.1 1150936.4 1194656.3 654892.4 1254586.8 287750.5 1307594 1142314.4 802163.8 1040638.7 703175.6 692993.8 305961 1289917.7 1058892.4 1110778.6 985570.1 994370.1 642809.7 975255.5 1869533.7 533154.4 659534.9 1159173.8 1027811 888573.8 887992.4 807084.6 1056262.4 836619.9 1181940.5 903470.8 1356793.2 1458177.1 1096280.6 1924640.7 1205036.8 1595663.3 844140.3 1596690.6 860591.4 867255.5 737368.4 1370229.6 1040623.5 706613.9 1432121.6 1292725.7 818956.7 1159546.1 1652543.3 822612.5 1180086.5 1065114.4 887086.3 846168 369045 654858 568330 1286791 1483098 1138602.2 1343841 1417102.6 603626 1209630.8 1449774 1165669.2 881239.9 945532.1 533629.9 1204350 1472286.5 413259.9 1240460.5 430124.2 886885 1125019.5 804893.2 855514 1294213.6 880216.9 761686.1 714948.1 1480789.8 740492.3 185.1537_114.5 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 185.1537 114.5 3;3;3;3;3 185.1537_221.4 1208777.6 924964.8 1367011.8 1811696.6 1451536 1238589 1431803.8 1361957.9 1684132.2 1357209 1273952.6 819027.5 630378.7 786668.3 1599978.4 1380283.8 590416.7 1308387.7 1576953.2 1446601.5 1246937.1 851873.4 614478.9 1594292 861373.5 602225.1 1281532 1760944.8 922709.1 1384895.4 829469.1 924790.9 535909.3 1601447.9 1797919.9 1768138.5 1496597.1 1619178.6 556762.3 1417141.5 716368.1 1308928.6 775699.2 1620919.1 1204728.7 1439352 993745.7 596637.4 1183638.6 612931.8 1208419.6 855498.3 2108664 1305751.8 1103582.9 695974.3 1089311.1 1348356.5 741181.1 496656.1 1203301.7 1251234.3 1479060.4 1236523.5 1538223.4 1543843.4 1208415 726852.1 1154422.1 1319352.7 1041727 955900.4 1901176.2 1354574.5 802162.8 1705157.2 948611.8 1210701.2 650260.4 688413.9 1005918.6 1646026.4 1133908.7 1307642.7 809171.1 997909.4 1339318.8 1176213.9 1041833.4 1841655.3 1372277.4 1234032.8 1846052.6 1425551 1491398.9 358173 828721.2 2110969.6 1520824.5 990793.2 1179949.3 953415.2 2500368.5 947038 1670103.4 1966860 1979928.2 821857.3 877409.3 1076267.1 948384.3 1243899.4 1400027 759418.1 816587.2 1353559.3 1639849 1482544.8 987201.9 1043247.6 677502.8 1681655.1 876389.5 1470149.2 1221524 744852.6 1227012.6 1135162.1 952944.9 749195.7 1252585.9 1246602.2 1013299.6 1010497.1 904822.6 647048.1 824569.2 1372446.9 1213631 870560 1131423.8 1542051.8 695506.6 1291399.7 708892.3 1945636.4 1234667.1 1052518.2 1321477.6 1699612.2 1518995.9 756020.3 1224010.2 1294799.2 489072.9 1965233.9 1881432.6 1128813.1 824578.1 999991.9 861136.1 1366756 372887.8 807746.8 918165.6 731152.8 1413568.7 1037071.4 1035917.6 1152990.1 1286402.3 1514543.6 1043571.3 1161493.8 1051054 1089664.9 1982857 563772.2 1058687.3 987579.1 1096985.8 2021680.6 1312052.5 891797.6 1364261.6 1318702.2 1905710.7 1371897.9 790778.5 843967.2 969428.2 1266609.3 1505670.4 703806.9 724867.1 1255863 1216756 1697995.3 1326101.7 1474150.9 1016901.4 1301174.1 499196.1 2447985.9 1117417.5 1026800 520219.6 1199206.7 1394877.3 1006987.3 1456737 709370.1 969688.4 1503286.7 1216413.8 1258421.1 1830963.9 1079934.7 1737057.9 1146627.8 1756569.2 1572182.9 768918.1 1255394.8 1317015.2 753493.4 882014.4 1294199.9 1360431.5 1537940.3 1050929.7 1070658.8 786127 1569871.6 381843 1079785.2 952236.5 1523939 832320.5 791231.3 725892.4 1369408.5 1081699.9 1610050.6 1218016.7 914621.5 1051951.7 185.1537_221.4 C08571;C12295;C13823;C13910;C19420 gamma-Undecalactone;2(3H)-Furanone 5-heptyldihydro-;Citronellyl formate;11-Undecanolactone;Undecylenic acid;Undecenoic acid;2-Ethylhexyl acrylate M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=DZNVIZQPWLDQHI-UHFFFAOYNA-N;NA;InChIKey=FRPZMMHWLSIFAZ-UHFFFAOYSA-N;NA 185.1537 221.4 3;3;3;3;3 185.165_25.1 1233257 674282.6 515731.8 359423.8 1364448.3 618599.4 511427.1 5855686.5 331189.9 322697.1 2681652.8 286453.7 3944897.5 1359777.2 2626248.6 10720391.1 2200273.3 4665374.6 10310596.1 1941344.5 311881.8 3126476.8 172660.1 3383033.5 5085205.5 123961.3 436625 10173090.2 126215.4 3785291.9 3886569.7 10546199 5357713.9 92960.5 389221.8 138075.6 5134356.9 169233.4 2836742.6 1900195.7 10742595 3470040.5 6836653.4 8580445.5 215051.8 2328972 2945990.8 99732.7 0 84788.9 158711.5 449810.2 0 0 0 12587519.9 560006.8 170153.2 5139966 297124.7 5625918.9 4154831.9 329976.4 441155.8 5479661.6 0 4395200.6 533128.5 2083999.4 1593841.4 0 2914546.7 2855426.2 444298.1 0 0 1953766.5 1314312.8 1415798.8 1318363.3 3119399.9 11280893.3 0 301539.9 1376406.5 902655.9 2823454.5 119523.8 0 14699572.1 1375737.2 2682634.6 5597329.3 0 0 2589988.5 128773.8 0 0 0 0 0 0 8391262.2 0 1776019.9 0 1190178.6 1712306.5 0 838512 10542568.9 0 10181324.9 0 1669649.6 312626.3 1780342.5 289453.4 0 1445878.9 1431224.6 0 0 0 1199249.6 324643.9 484073.4 328210.2 300650.6 2596062.6 0 4060927.6 2795559.8 1215648.8 1240779.2 1210067.6 629086.9 13741639.4 8091402.4 0 2505572.3 1459368.7 0 0 4993169.5 0 0 0 0 0 0 12963133.7 1015270.5 0 9432222.8 1738652.4 5592394.5 938419.8 1940778.9 2741952.6 1107738.9 885118.1 603070.7 1104758.8 0 1092938.8 0 0 12498572.6 524176.3 1459124.9 1337308.9 0 287537.7 6528155.4 296129.1 1880651.9 4464221.9 0 3710555.8 0 0 0 276541.2 0 1205975.2 5858410.1 0 0 3002046.8 10663381.8 5007818.8 0 3237982 0 0 286479.7 0 79268.2 0 0 0 1996794.8 1322531.3 0 5512483.8 1794190.5 0 885147.2 2906410 2818184 4792008.3 11229799.2 1127858.7 1668183.6 93163.1 3176706.1 5687006.1 954472.2 26402.6 5454602.5 0 0 13845334.2 14773.4 395521.9 4388835.9 1226094.3 11644763.3 2206592.3 3913845.4 607694.3 1597766.8 98909.2 4726099.1 1109906.9 666901.3 0 0 51191.7 73690.7 2659167.4 0 0 0 0 185.165_25.1 - - - - - 185.165 25.1 4 185.5406_296.9 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 902934.9 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 1112291.8 897010 0 1014930.6 1413391.1 604690.3 1125220.4 0 783877 766431.3 948069.7 1298390.7 1035297.4 1314365 666492.6 1099472.5 0 966485 868538.3 603328.9 0 0 593079.7 2075081.8 760242.6 716803.3 0 1674503.2 1666251.6 937777.4 0 768154.6 0 599147.7 1024417.4 986201.8 783371.6 0 826509 1028171.6 0 1431237 404099.1 0 0 0 0 0 0 1052098.9 774243.8 1104905.7 1274431.6 619788.5 137106.3 657771.6 1346502.8 0 948206.5 1153877.9 0 899219.9 0 0 0 0 0 0 0 0 1165398.5 579323 1203227.7 0 0 943356.7 0 0 0 0 0 0 0 0 316053.7 0 0 1063316.9 1098434.3 0 1186622.6 0 0 0 0 0 0 0 0 0 881558.1 0 0 0 1818013.2 1114735.4 1157226.2 0 0 0 0 912389.6 0 0 0 0 1220979.1 0 864453.1 0 0 0 0 1751830.2 828336 1626353.4 0 0 0 736874.3 0 0 687888.8 561520.5 932139.5 0 0 0 1151595.6 1391479.8 510253.9 0 0 0 0 0 0 0 1948398.6 547562 731752.4 624562 1812909.9 810861.8 1100736 0 1157369.1 1084905.9 712345 886745 755429.3 949788.2 690732.5 1288727.5 734796.9 1088319.7 513351.4 960376.6 0 0 1448623.1 1067870.3 0 1344262.8 881687.3 598669.6 877341.1 1389615.3 995697.9 857177.2 1891761.5 686112.8 0 1044108.3 0 0 863424 605297.4 906825.6 0 0 0 0 185.5406_296.9 C18349 4-2-(5-Carboxy-2-hydroxy-3-methoxyphenyl)-2-oxoethylidene-2-hydroxy-2-pentenedioate M+H+NH4 Unique NA 185.5406 296.9 4 185.6257_83.3 2309414.4 0 0 1893989.5 1613658.6 688917.9 869116.1 807829.2 907479.3 816865.3 1221897.5 675316.8 648713.4 1336503.8 756605.3 637674 1759271.4 860402.6 3801931 781570 1839323 775176.5 2046869.9 3616988.3 705877 0 0 750907.2 2728374.4 1596183.1 1640254.6 768819.6 1049802.9 7294640.8 2404238.3 2822483.7 988932.9 759579.7 755903.6 1072382.4 4081883.4 1141436.5 829147 1664851.5 3783485.6 2311834.5 2979258.4 2669114.9 0 0 0 0 0 0 2439635.8 1970565.5 982260.7 824149.7 2363016.5 2642027.4 626138.6 2648481.8 2081692.7 1400301.6 2415828.5 1367890 1864958 1914602.1 1090812 2414488.6 837175.4 327686.1 1072302.9 2172795.4 0 0 1112302.3 1085164.4 206768.8 303404.7 2137365.6 5134415.5 4107938.8 971735.2 375879 1940557.2 383549.1 1415843.4 1012374.3 4291905.7 259061.3 812533.3 246888.4 1773960.2 1816016.5 4024607.6 2085580.7 0 0 0 0 0 0 1106824.8 2816386.4 1545282.2 1821181.3 4580330.2 1229187 4251427.3 769622 647732 1684395 1779473.2 2698030.3 312224 4483658.8 186378.5 3071933.1 5150063.4 770187.1 0 1548052.4 0 1892693.3 661552.9 2000613.4 612557.3 2649097.3 1378610.8 2187068.1 0 687903.4 0 822811.6 4093092.6 312575.8 0 551229.6 1863399.6 2366882.1 1060128.5 1323443.1 1832312.4 4457371.6 441552.6 0 0 0 0 0 0 388448.2 1280606.2 0 1575356.6 3646289.7 3320145.2 575407.8 2006292.9 1011042.8 802031.7 636886.9 0 1489363 4838157.1 929631.7 134485.3 1101392 733832.2 4106847.6 1793327.3 1854102.3 0 0 2432394.7 0 26406.1 1428.6 1722847.8 35946.1 0 0 1942130.6 3446487.3 0 3632980.8 1970153.5 2526612.5 0 3150394.8 0 2758758.6 4374350.5 3066393.4 1532162.5 0 0 0 0 0 0 3329775.6 1073808.8 407621.6 2185291.7 544799 1184255.1 233870.9 0 2426620.8 1715131.5 843394 1481580.5 0 2662704.7 4184822.4 669636.9 1399669 1953700.7 2537320.7 4759183.8 0 0 308847.1 0 3130932.4 2322117.1 0 5062061 2917558.1 950620.8 1313023.2 1764384.3 0 197055.8 426735.8 0 0 660352.8 710069.1 4010941 0 0 0 0 0 185.6257_83.3 - - - - - 185.6257 83.3 4 185.942_243.6 959046.2 1301286 1235057.7 1151093.4 818369.2 887704.6 1694391.3 839472.5 926678.8 846141.6 784342.2 1156961 1302353.4 669143.7 783742.4 1406941.5 1085664.9 894139.5 1526270.4 1069349.5 726550.1 1024599.7 1311158.3 925367.2 963691.4 1350577.7 1748509.6 707566.4 1500546.5 624214.5 1338861.5 1355067.2 1227740.4 1077257.7 1017299.6 1163278.9 667900.9 953815.6 519145.1 860492.6 542431.2 1149469.1 1644226.3 1654835.4 977510.5 1237522.9 1318253.5 1923484.1 1214123.1 956174.9 1156834.6 0 0 0 836257 1222373.3 984754.5 1188370.5 1038743 980031.5 1383349.4 907787.9 1439129.5 665946.5 1154609.6 489179 626441.7 879878.1 1099823.9 1363486.7 1245373.4 1330849.8 688110.8 1014615.9 1563831.3 204228.3 988165.7 1276975.9 1514382.2 1057327.4 729380.1 1141190.9 1421516.8 1449608.6 1462163.6 969675.2 1261113.8 1270389.5 1493063.2 843386.3 681871.1 1613957.9 707313.3 1497356.9 1688861.2 1606446.1 1458239.6 837173.2 1406540.4 974352.1 1209441.7 851978.4 701691.6 1381379.7 1030461.9 1423452.7 1436564.9 1878405.4 797696.9 798252.4 1005410.6 1152869.6 1082136.4 1143540 954104.1 1223014.9 1654418.2 999897.5 1291340.2 1289691.4 1000448.1 1420920.4 1196556.3 1008454.8 1079909.3 554462.9 733133.6 810550.7 870357.8 1264852.1 1191735.5 1572727.9 1355567.8 1606356.5 1694853.3 881893.3 820503.2 709614.6 987124.9 659465.1 658282.9 830778.8 1637879.7 1022957 1842295.9 1132187.4 0 0 0 0 688043.8 1274979.1 1292189.2 1443052.2 423723.8 976143.3 1107930.1 821490.5 1270484.6 826657.7 925359.6 1324749.2 1017802.3 888124 940986.1 1591372 1198058.7 1589386.9 939612.4 1326737.9 1187648.1 885515.9 931805.5 691907.2 883538.7 1392954.6 1128402.9 946165.7 1242334.2 796641.2 1592606 1388139.6 1820927 1223618.1 1011742.3 1504488 573107.7 1196739.4 971958.9 1483171.8 1290526.8 1509606.9 1318803.2 640970.1 1878898.3 1021329.2 864944.3 814160.6 631517.1 507007.9 1046191 824319.2 1507344.2 1064920.6 1818566.7 884474.9 804027 1376308 927273.9 1477561 901561.1 1195432.9 1311837.9 1146213.1 1181374.3 1527413.7 1045183.7 1127040 1184591.2 715501.8 686128.8 1458122.8 808344.2 1193642.8 1704653.4 1029269.4 1468228.2 1588305 1469635.1 1108064.5 1380250.5 920930.1 1386399.3 1000963.4 654431.2 1267232.1 1558013.2 1511396.6 1680644.2 1110041.4 1043920.8 1064505.4 1072538.4 752365.7 795504.3 456708.6 558333.4 185.942_243.6 - - - - - 185.942 243.6 4 185.9599_61.6 15577142.3 70766598.7 23474563.1 23409554.7 12639559.3 10015003.4 14884870.4 17659871.2 20289015.2 31758207.5 14454120.5 12347629.8 16476454 14106559.2 12206994.4 12799480.4 11314812.9 18857522.2 17436186.6 25715457.6 20071401.2 9997640.9 13049104.8 10864924.1 15744912.9 25185301.9 25176625.4 21257486.3 12728489.3 9980709.3 15380085.3 12025742.7 17892819.7 13920822.4 19975697.9 14814740.4 12747862.4 15795828 16269630.3 19249474.9 9378987.4 10686701.9 12498702.7 16741030 22761303.3 15864052.1 21671117.5 16036057.7 24016359.1 22898053.1 64073716 70324928.4 26939486.2 26920139.5 13407141.1 11944092.7 17530891.9 20943912.3 6409674.6 15534625.4 14563096.3 8111417 17899923.7 10834011.5 10959577.1 16600199.6 14471981.5 12408655.2 13814173.1 19642557.5 10452842.1 15666620.2 13450249 17836806.9 26362274 26006657.4 9405377.1 13107900.1 15680566.6 19969807.3 15199478.9 15314079.9 27066397.8 18868596 14563497.1 18260538.5 20838191.7 14267793.9 21919182.3 14872821.3 10346594.8 11397312 25722283 9629192.5 14784628.4 14934601.3 29045393.4 23727520 22281505.1 59680280.2 57466933.9 22754081.8 21929345.4 11378856.5 23262821 21027475.5 13960429.5 31432106.7 6918204 18175094.7 12018660.4 15121023 17828555.7 15596045.4 15119254.9 22090649.1 13573506 10012118.1 21250783.5 16071079.2 10617254.5 11880830.8 15700853.4 23653471 18177460.2 18993424.3 28782841 18430933.1 13276846.1 17302559.7 16141962.9 20480477 20749418.9 18968381.4 18927121.4 11743513.1 10993562 7037763.7 15341462.8 7797933.2 9978019.2 24508801.6 16167898.5 11693550.7 16582401.8 16194929.4 30942621 31599577.8 71480496 64876811.6 24708070.7 7578677.1 9874565.7 11344700.8 8134193.9 7350071 9035292.2 11206853.6 13948542.9 13267843.2 15225069.9 16967674.3 6687000.6 12588733 12664979.2 20885983.4 13863173.5 26026808.6 12194900.2 8650740 13019608.9 11052033.1 15432588.3 26655940.5 12500884.7 13896740.5 14032646 23167313.6 21467756.7 24579938.1 17882865.9 15273686.4 17057574.5 18380635.4 34207456.5 20625744.8 20021611 17657828.7 18571803 17789201.7 22647505.7 16529511.7 21651056.6 46181807.8 20844103.4 18486599.5 27873393.5 26911942.6 52977194.3 57909495 20103937 19351512.7 19025711.8 2952334.3 15036484.9 16923939.8 12350768.6 13371806.8 20481848.1 12042449.4 20092162.8 13160208.9 28029582.6 17459970.9 21548790.7 11792039.4 14181884 16105284 18776055.2 14970506.9 18469266 20636687.4 21634200.5 23322297.9 12728841 27080299.5 7702389.6 16175881 10641861.7 27471274.6 16080690 58109640.9 15184277.4 14039795 12267593.4 16168484.4 21050533 20370626.5 15475605.2 13996784 16792366 9801202.1 18083892.2 17886371.9 18476730.1 55443123.6 10171201.1 185.9599_61.6 - - - - - 185.9599 61.6 4 185.9647_91.1 0 844376.1 0 4599406.3 6014335.5 4957790.5 1121925.8 4624152.9 1996647.7 2253117.3 2239192.3 0 679855.8 1675362 1915510.4 2541332 1352885 0 2064656.9 1389275.1 2638263.7 1048089.1 1442813.4 1182145.6 1147448.5 1016917.5 0 9268207.2 1737054.5 1934400.6 0 1159414.6 8873035.7 2176831.3 2124096.9 0 1146961.3 2813821 0 1059514.4 1619779.7 2619427.5 5044764.6 2537092.5 0 0 1868399 0 0 2714317.5 0 6315389.2 3451060 2544509.4 821906.4 2049452 0 1536186.3 732937.1 1429760.2 2198755.4 4378382.6 909813.4 2553227.2 2462403.5 4008519.6 6183033.3 936947.5 2266029.6 2646904.8 2050703.3 145186.7 2696252.3 1992621.2 3239417.3 3199224.5 1843572.3 0 1784897.6 511323.6 2440807.7 8535552.8 5389927.9 619867.4 0 918735.3 3618081.1 2461614.7 739558.6 0 7727238.6 0 1612675.4 0 4252621.1 1195040.2 2831103.4 0 1864335.5 1180.2 0 2332697.8 3045902.9 562410 797440.8 1531630.6 8667776 1461029 2375922.3 1573233.3 2340584.6 1470797 2746653.8 1428451.2 9185258.7 0 4392181.4 1789557.7 1540068.6 1797375.5 0 1702159.9 449420 0 0 1903073 3291983.4 4155640.4 0 1944422.7 0 1118684.6 2886935.2 3019238.7 0 0 0 0 4601407.9 0 0 6869394.1 1226190.9 5438125.1 1547912 2238601.1 2044289.3 922545.1 1208873.9 0 567917.9 0 1352224 0 5293998.3 0 832551.3 1011109.1 221736.3 0 0 0 2585868.5 1873051.7 2903698.6 1504902.7 0 3294713 6707268.6 1707991.2 1868331 2762580.8 2918166.1 3865319.2 0 0 1014774.3 2747659.6 1884312.1 7415658.7 1166112.3 1814501.1 0 0 5517921 0 3037385.5 0 0 0 0 0 0 911560.1 0 0 5563218.1 1276720 0 0 0 0 3755561.7 2723760.7 1119494.8 5836362.6 3765302 4545939.6 0 6305474.1 2623813.8 0 569340 0 0 0 0 0 0 1969601.2 0 3943831.3 0 0 0 0 0 876173.5 0 0 34394.1 0 0 273352.9 0 0 0 2649507.2 0 0 4308400.8 17028.6 0 0 0 0 0 185.9647_91.1 C06988;C07075;C14764;C15214;C18738 beta-123456-Hexachlorocyclohexane;beta-Hexachlorocyclohexane;beta-BHC;beta-Lindane;Lindane;gamma-Hexachlorocyclohexane;123456-Hexachlorocyclohexane;Benzene hexachloride;gamma-BHC;2-Thiophenesulfonamide;alpha-Hexachlorocyclohexane;alpha-HCH;1alpha2alpha3beta4alpha5beta6beta-Hexachlorocyclohexane;alpha-Lindane;BHC;123456-Hexachlorocyclohexane M+2ACN+2H;M+2ACN+2H;M+Na;M+2ACN+2H;M+2ACN+2H Multiple InChIKey=KDBWUCIHUALFON-UHFFFAOYSA-N;InChIKey=JLYXXMFPNIAWKQ-GNIYUCBRSA-N;NA;NA;NA 185.9647 91.1 4;4;4;4;4 185.9834_88.7 1633922.3 19739890.3 133201.8 7106601 1149765.3 608955.5 850757.1 1154366.3 1343478.6 965590.5 1012116.3 572139 1273318.5 1326091.5 898454.5 674080.3 1250230.8 1393072.8 812740.3 895817.3 1030716.2 1020195.8 695930 1053941.7 1064593.3 333001.5 7618732.6 716126.1 534697.5 923700 824756.8 745600.4 874282.9 950108.6 970205.6 970471.5 1038391.1 942198.2 831122 828591.7 803381.9 893730.6 709741.6 923185.2 897763.4 814890.5 1039643.5 875483.2 217822.7 283893 18988595.6 0 0 1808536.8 0 2085369.3 779976.6 643985.5 979768.2 1608504.2 1923983.6 1286410.5 2495067.7 1238277.9 2380273.8 2216764.7 1590666.5 1686728.8 1448131.5 2027067.5 1503054.3 1678703.2 1616943.8 2690172.2 582613.2 0 1350056.7 2588055 922933.9 1237981.4 1404817.7 1228805 2310839.9 947419.5 1285118.2 1462018.9 1544474.6 1280511.2 1251628.4 1303862.5 1522462.1 1956321.1 1660062.2 1265723.9 1696132.8 2486430.4 1448067.9 17033455.9 0 0 0 0 308467.2 1275700.9 557676.3 321654.3 491744.2 790396 572673 703153.2 960126.7 734151.6 915721.6 759216.8 849685 783431.1 1293726.2 847351.2 797785 722062.4 863665.5 912737.3 1411893.9 10664813.3 1481729.2 692560.4 1650063.6 888425.4 850391.9 901290.9 713952.1 9665057.1 908184.2 848828 711378.9 1029271.7 823889.4 2100298.6 766424.1 893897.9 1013990.5 881705.1 885999.3 872698.8 860825.2 772028.5 0 21182913.2 0 0 12388408.2 527671.7 169163.9 591742.7 1273310.2 764950.2 860526.8 1077273.2 1416886.6 1006982.8 771774.2 1475561 806013.1 1134718 860676.9 1339286.1 981501.9 1008565.9 1201544 1074050.1 1085019.9 1804339.7 1391973 0 1265815.9 7933589.5 906706 1693463.9 1024990 1788259.8 857633.5 1639110.8 968177 1056256.9 995593.8 1265070.6 1898216.1 1290061 1565097.4 1002295 818580.3 1178136 1255478 1286804.4 18225916.7 1029441.5 268056.1 0 0 0 12425135.4 6306622.4 726808 698323.5 3515025 732290.4 716875.2 614119.4 638214.4 659665.3 971062 718755.9 781668.4 687647.4 5264958.5 678988.1 3754293 674827 668508.1 725058.4 642145 794138.8 13965343.7 0 405837.1 636593.3 575482 659364.1 602223.4 697389.1 781503.5 610000.7 730402.8 724630.4 1038458.6 901136.9 708540 691051.1 674541 754800.9 804351.6 589847.2 676812.7 542924.6 7978098.8 19756051 453940.8 185.9834_88.7 C16552 Nornitrogen mustard M+2Na-H Unique InChIKey=TXFLGZOGNOOEFZ-UHFFFAOYSA-N 185.9834 88.7 4 185.989_90 3208204.4 3166204.3 352786.9 560238.6 3655015.9 5427866.5 4096685.8 886880.9 4585496.3 2881896.3 275688.6 3072007.9 3671344.2 1402321.9 1950528.1 1926499.7 1833155.8 1900890.4 1983543.6 1926179.7 1924123.1 621133.7 1514675.3 434945.4 2155011.7 150107.3 0 0 0 860499.4 1893692 1854201.9 1475908.9 317936.7 3279028.8 1405206.2 1161463.9 3967495.2 527613.9 1204194.9 931263.5 840599.7 552389.7 1675097.4 1334529.5 1929811.4 1009295.7 489970.3 230389.7 153780.2 0 0 0 4190428 107009.3 607038.5 1022560.5 1320416.5 1055529.5 2490319 2306760 3301364.2 1500894.2 1031306.7 1758097 1709099.1 1440391.3 1693913.8 2264606.1 1662003.4 1538870.9 1980088.8 1408734.1 1883041.5 3131508.8 0 1597194.2 1847555.6 1297377.1 1303452.1 1391857.3 2137158.6 1502971.5 2045095.6 1702336.6 1432026.6 1998394.4 1809742.7 1329744.4 1499336.2 1940980.6 1586533.7 2695369.8 1305835.5 2293577.4 1602028.5 1226234.6 26602.1 0 1639956.7 3797497 1351238.7 871318.6 963672.7 1039528.5 1105707.4 1318955.6 1409059.8 1084435.7 1301974.9 1092456.3 1481770.8 1235906.9 1246456.6 1365618.4 1224468.1 1238649.4 1274086.9 1252236.7 1198165.2 1191747 1232581.2 1060589.1 924877.4 1189517.1 1297662.6 1540090.7 1236156.2 1285882.2 1221999.8 1143122.1 1197557.9 1243562.2 1260627.8 1140168 1288629.6 1198514.4 1767544.9 1181731.3 1263989 1199949.1 1281029.1 1546459.8 1260331.7 1202598.3 1547976.6 1070604.4 732027.2 20209328.4 914611.3 0 0 734538.7 846115 1351324.6 1677713.6 850367.4 2957114.3 1089089.4 1682671.3 959696.2 1073635.4 1131022.1 2027930.6 781266.9 4119036.8 3645159 3200985.2 1271757.6 860064.6 1239440.8 2500339.2 996425.9 0 337974.2 851119.6 1300311.6 3330941.2 1168212.7 2558939 1003257.7 2573210.6 1750502.9 1289431.1 1534021.7 1316474.5 2506748.9 1623369.8 3570076.2 1900973.4 1175468.5 2129318.1 1457370.5 1438871.7 1056815.9 1146121.7 599469 2132403.5 801991.5 17644673.2 8107001.8 681952.4 1013902.7 674499.2 1313645.7 1182532.4 1113174.2 976504.9 994253.7 1082813.9 1091640.9 1320791.8 876461 1523279.5 1223024.9 1106397.3 1380275.2 1050509.2 1072950.8 1012695.3 876393.8 1352692.2 388215.4 401543.3 783480.7 1032744.9 1127577.1 1038058.3 978464.8 972627.2 1042029.1 935366.6 1288383.1 1012939.1 2232479.7 1042768 909439.7 1180222.9 1085314.2 973334.6 941778.1 836502.7 1211146.6 862383.6 1026254.8 664426.7 881446.4 185.989_90 C00346;C05678 Ethanolamine phosphate;O-Phosphorylethanolamine;Phosphoethanolamine;O-Phosphoethanolamine;1-Hydroxy-2-aminoethylphosphonate M+2Na-H;M+2Na-H Multiple InChIKey=SUHOOTKUPISOBE-UHFFFAOYSA-N;NA 185.989 90 4;4 186.0075_117.2 4903127.2 6745103.7 4718758.8 8039832.8 3426093.8 3288918.6 3309593.1 2522098.3 3495772.9 2815550.7 3039824.7 2496485.3 3703698.4 4319839.9 4158309.5 2208690 2184705.6 3802460.5 3232771.3 2988965.2 2872442.1 3072247.4 2419225.3 4410046.3 3401239.5 2767765.9 6617361 2552002.4 3874649.3 1382283.7 3120050.3 2925751.2 3895556.7 2991712 3181478.8 2993802.6 3490016.6 3736568.6 3824243.4 2151508.9 2455094.3 2680858.1 2204491.1 1857516.7 799005.9 3931554.2 2983018.5 2580024.5 4480396.9 3951744.8 6813168.6 6591432.2 6757834.1 6566667 2912748.8 3101449.2 3040557.2 2986607.7 2895969.1 3038785.1 3436199.6 3139128.2 3128179.3 2734674.7 3355306.2 2466745.9 3154641.5 2102196.1 3207671.6 3692752.8 1998022.8 2546301 3084506.2 2817407 7335170.6 7168907.1 2176264.8 2888431.7 2532319 3416508.6 3810902.3 1895987.9 3396070.9 2847431.2 3087545.7 2103741.4 3013644 3735327.6 2906519.8 2730141.3 2919807.8 3142390.6 2516419.9 2672344.4 2582013 2816871 3354509.3 4810832 6347633.7 6489672.1 7528863.5 6939455.1 6607181.9 2087794.3 1790123.7 2828552.6 4071311 2828103.4 2590657.3 3445039.7 2858658.7 2714985.7 3617459.1 2265932.1 3020151.9 2561653.7 3398394.1 2687169.2 3104357.1 2880888.8 3545136.1 3476993.8 2840131.6 5076479 2734393.8 2589684.9 3282716.2 3417306.3 2970762 2626885.2 2759114.4 3258732.2 3434670.4 3727987.6 2421720.7 2168418.5 2429370.6 2543608.9 2998041.5 2926865.5 2969410.5 3033453.3 3349818.7 2952519 3134166.3 3195064.2 6257284.6 6060033.8 7456567 4198926.6 1283853 2885899.5 1565225.8 2213956.2 2901599.7 2355849.2 1827912.7 3926901.4 1518812.6 2226731.5 3944718.9 2744696 3268821 2039190.8 1939941.7 3959195.4 2998461.1 3378160.3 3493702.7 2684434.1 3297608.8 3366629.3 2734696.5 7967625.5 4910312.9 3605441 3387426.5 4070963.1 4610082.1 4062521.7 5519977.6 3169532.1 3946807.7 4092717.5 3763027.5 2115616.6 3231734.8 3007472.1 3761943.4 3980790.5 3263090.8 3228725.1 2837299.9 3687848 1735845.5 3179443.9 4648126.4 4526256.8 7216867.7 6334692.4 6620016.6 7243915.7 2774325.9 2697296.5 4249777 3612854 2800633.8 3037601.2 2984904.6 2627586.4 3498323 3163219.7 4214329.1 2958523.3 2092093.3 3077189.3 3030132 3762051.6 4074039.6 4016924.5 3066039.3 1492034.4 6223205.1 6238826.4 2739775.9 4465327.3 1139860.9 2583338.4 4000730.3 2444741.9 1542038.4 3545584.2 3167675.7 2776112.4 4504894.9 1996849.6 3761187.4 3407290.3 2914322 2301739.7 3517636.9 2482593.3 2498124.2 4369404.5 3591560.6 4666365.2 2893068.8 186.0075_117.2 C02703 L-Serine O-sulfate M+H Unique NA 186.0075 117.2 3 186.0187_112.9 5948639.3 28362789.5 26003145 24017539.3 20158630 20542637 16997842.3 23457884.1 28144189.1 27761744.2 24318746.2 22384963.7 20199907.6 33812042.4 23503274.7 14444757.1 16992226.5 24043079.7 31536824.8 28159427.8 32048058.5 29251158.7 19255813.2 24257039.9 30464711.5 39468586.7 36773986.7 32424117.6 30650819.4 25646431.4 29221324.4 29231226.7 29934490.2 30244920.2 55736735 29087222.5 32593081.1 31139274.3 35638029.1 21959503.2 27191801.1 19774590.7 21597129.2 22337303.1 30646537.2 32092392.4 22612725.7 25265644 35523319.9 36336255.7 61836617 52286549.9 49032373.9 49992299.8 26769080.2 24969481.6 27271326.6 26955748.7 21536476.6 25350545.8 27388960 34170839.8 25524971.6 30774949.7 27861252.5 27527854.4 26479176.6 25558919.5 25260940.3 21888538.6 32772558.8 27371364.2 25597014.2 17801097.7 47531503.4 47783613.4 21524116.6 22990026.9 19516642.5 22048271.7 19720384.4 22612269.7 25629473.7 20295189.7 21836444.9 26490869.1 23130892 21673661.1 24046928.9 21070394.4 23958892.6 21561370.3 23547367.5 15885061.8 22339901.6 19983140.8 23925631.9 39414826.7 39188047.1 51500411 48223440 36438248.1 37132063.1 22263864.6 24882785.1 28955541.3 28076670 27114971.8 19253353.9 24729428.5 23869255.2 24662553.8 25622199.8 24266226 22964563.8 22246472.3 23722130.3 22768833.5 25381396.3 23370647.2 21190175.6 24195371.4 23211736.5 35800579.8 23934811.5 20088308 31908777.8 22371269.5 24298840.8 25673248.4 26273828.6 26570451.5 29546729.2 28653820.2 25180764.4 26345096.6 27267728.3 34164891.9 22492357.1 22618047 24862151.8 25240481.2 23642348.8 27732063 24987740.9 24121193.1 45465128.4 45719060.1 77720842.9 39564653.5 46054588.7 22349464.2 21301372.8 24840823.3 16667256.1 23576431.1 19601558.9 21810503.9 20236516.7 20333576 27818241.6 23718336.5 19735065.8 24999530.8 31793630.6 46792893.4 26930971.3 28319156.4 25422794 18436372.9 24509733.7 24296370.1 34750788.1 64097359.4 26651129.8 22342375.8 23715592.2 26678447.9 27862708.2 26420780.1 28799758.4 38930261.1 28143495 25561452.3 28350063.6 25717999.6 31921396 26657536.9 30990361 28295477 27269870.4 25593269.1 27514977.9 26298377.7 28174598.1 26291286.5 46923425.8 39642624.9 54203642.8 55758657.1 44369541.2 40861004.5 23152231.7 17293089.4 27543802.8 27181502.6 24745090.2 24845053.6 22893290.3 19399545.9 20597766.9 18768678.1 26720821.3 23241328.6 28769615 20237642.2 29692858.2 29536231.9 24078013.3 31649555.6 23295814.7 24787829.5 63310367.1 52590095.9 23247346.8 31135816.2 23880411.8 29720509.9 26011877.1 25598285.2 28960594.9 26530259 25414871.3 23704992.9 36394436.1 22769756.7 30440398.7 33095247.4 26271004.9 27638555.8 29288205.7 22329023.7 24542749.2 36523719 34005797.1 41064433.6 24625165.3 186.0187_112.9 C01111;C05823;C06809;C12876;C19296 78-Dihydroxykynurenate;3-Mercaptolactate;L-3-Mercaptolactate;(R)-3-Mercaptolactate;Acetylcysteine;N-Acetyl-L-cysteine;Tiopronin;13-Propane sultone M+H-2H2O;M+ACN+Na;M+Na;M+Na;M+ACN+Na Multiple NA;InChIKey=OLQOVQTWRIJPRE-UHFFFAOYSA-N;InChIKey=PWKSKIMOESPYIA-BYPYZUCNSA-N;NA;NA 186.0187 112.9 4;4;4;4;4 186.0187_18.2 1116691.6 1089437.3 1089017.9 1001835.6 1038198.6 1166499.1 1167064.4 1248877.5 1356460.5 1240477.6 1500760.8 1249894.9 1142109.8 1460915.3 1506194.4 1328499.2 1173450.7 1337695.4 1470000 1450446.3 1502478.9 1544052.6 1558339.6 1443838 1458439.4 1519922.6 1441376.8 1413466.5 1769950.2 1526487.2 1665094.4 1796554.1 1628118.8 1553944 2023825.2 1668027.9 1622398.4 1739749.2 1684373 2017662.2 1981282.7 1735556.2 1915639.5 1919179.6 1901230.1 1965221 1784796.6 1906628.3 1838391.6 1861322.3 1832919.2 1882447.3 1046959.6 1065601.8 1184948.1 1239646.4 1469271.3 2260659.6 1432282.3 1293163.5 1686373.3 1656366.6 1704451.4 1414479.1 1905213 1846483.4 1610133.3 1523126 1461282.7 2063598.2 1823573.8 1796183.1 1989383.5 1651395.9 1479568.8 1734503.5 1410116.3 1585460.5 1750928.5 1302995.9 1546396.7 1366866.1 1780921.4 1419945.6 1737005.7 1757591.6 1942890.1 1505282.1 1346694.9 1322894.3 1693275.1 1606245.8 1395005.1 1751894 1117515.3 1486368 1392867.5 1657263.3 1354540.2 1800807 1640425.3 1376607.3 1645443.6 1566095.1 1519689.8 1586250.5 1516972.8 1591325.7 1544184 1462073.2 1520648.9 1493888.9 1419899.3 1479534.6 1338893.9 1576977.6 1520949.2 1438426.5 1666444.6 1516685.4 1577427.8 1721708.8 1545129.3 1507076.6 1471826.9 1329884.9 2286544.2 1491249 1408241.9 1469542.7 1555364.3 1683747 1802329.2 1769505 1708855.9 1595400.2 1570098.7 3353388.7 1656489.4 1736366.1 1414010.7 1571792.9 1447926.7 1491945.3 1471765.5 1707729.2 1571074.3 1521100 1484614.1 1649305.9 1555133 1542495.9 1172343.5 1339074 1415752.4 1523118.4 1412927.1 1159945.7 1369218 1287868.4 1457244.9 1234153.4 1229713.9 1546545.6 1307599.4 1976151.5 1991169.4 1731815.5 2006388.9 1574349.6 1444408 1433358.3 1647897.8 1675533.6 1672748.3 1663264.8 1479250.8 1510105.8 1582477.7 1663470.9 1965385.4 1675575.2 1780036 1673299.5 1852276.4 1669811.9 1830335.2 1469206.5 1868578.5 1827971.3 1526173.8 1678285.9 1989964.2 1791847 1871134.2 1856608.9 1939279.9 2793684.7 1582923.5 1623253.3 1659280.3 1591789 1504196.4 1573138.3 1427414.2 1550658.1 1517043.8 1521655.1 1623020.7 1515614.9 1575434.1 1681595.2 1589245.8 1786453.3 1675039 1625318.8 1684395.2 1745745.7 1815800 1707980.6 1666056.5 1904185.4 1844700.1 1656954.4 1645107.5 1618095.9 1732369 1641515.7 1658366.7 1526701.3 1657684.5 1862650.5 1822575.3 1542997.7 3463054.3 1452076.1 1506292.2 1853325.1 1805127.5 1650423.4 1738502.4 1807828.7 1554620.3 1683697.5 1525295.5 1616727.2 1832037.8 186.0187_18.2 C01111;C05823;C06809;C12876;C19296 78-Dihydroxykynurenate;3-Mercaptolactate;L-3-Mercaptolactate;(R)-3-Mercaptolactate;Acetylcysteine;N-Acetyl-L-cysteine;Tiopronin;13-Propane sultone M+H-2H2O;M+ACN+Na;M+Na;M+Na;M+ACN+Na Multiple NA;InChIKey=OLQOVQTWRIJPRE-UHFFFAOYSA-N;InChIKey=PWKSKIMOESPYIA-BYPYZUCNSA-N;NA;NA 186.0187 18.2 4;4;4;4;4 186.0187_298.1 10759676.7 9426745.4 11085095.4 15248811.5 13972290 14828882.4 15564632.5 10961513.6 13690166 13424172.2 14712465.3 18911100.9 17233928.5 21022885.3 18734495.6 12936447 13873773 13513853 21184874.3 19944004.2 16925363.5 16545521.6 20171158.1 14871311.1 16209728.5 25813444.4 23470288.6 21159943.7 22557872.7 17893488.3 23841399.3 22937601.8 25398393.7 18716739.2 28411570.5 26767390.7 26375893.9 27018161.3 27632759.6 26754936 21325234.9 19497876.8 25270331.8 26248890.2 21233865.5 29213660.8 14838870.4 27153947.2 30023435 29609854.7 26008373.3 14128864.6 14114739.2 14107532.3 24602695.7 14371517.1 26075808.9 17601798.4 20272154.7 8637096.9 16723375.5 27304588.9 18062564.4 20107659.4 27143650.4 26581416.3 17050210.4 16435573.3 17523435 25460165.4 10965020.5 21640715.6 21378764.2 22861646.8 17050490.5 18372131 25572286.5 26983564.1 26236452.8 16205662.1 24916993.3 23096672 24847034.8 27742359.1 26358946.7 18794060.7 28543137.2 17089438.2 19325356.6 19149274.5 9775867 28669044 29660718.5 22164716.8 9298798.6 16397638.9 15803882 22357605.2 20659527 12820187 18853484.8 9513697.8 19814208.9 22569309.7 16955049.7 4965938.4 28320792 21098976.4 21870022.7 23429264.9 16513243.7 11827517.5 24032746 25852738.2 15307170.8 26827284.8 26917705.1 27040846.6 11961683.3 27443767.1 22956572 17345654.9 22060371.5 19621257.4 11868582 24344519.6 18464972.8 10753534.2 27445395.5 19231565.2 27681072.5 20719011.1 28883684.8 21849185 29812518.8 21461733.4 21260213.7 28155444.9 10519998.1 11148660.7 17776734.2 26850072.7 12205091.6 19109084.3 21042276 25036234.7 19730469.9 20665225.5 20519378.4 15674517.3 7117379.1 22700495.8 18631328.4 24534439 20230346.4 22562895.4 20366878.7 22847770.2 13278201.7 14763741 24711793.3 22957306.1 21642226.5 25056722.3 26827036.5 23020593.1 18541029.4 28429209.2 27852621.9 14895875.6 16515598.1 24758489.1 29857479.6 17479070.6 19747427 7868998 25479149.7 26142013.5 18861524.3 12356038.7 27996245.3 30974433.7 18885820.4 16282005.2 28155061 29358782.7 28706292.9 29508643.3 27295393.7 19728650.6 28272448.2 28536466 29581396.5 16606063.8 24257428.4 23215202.3 19739710.8 20018638.3 19075759.1 15170130.9 20958557.4 19992325.4 25286916.8 19700265.1 24978481.9 23167510.8 15604796.7 26418967.4 19686181.6 28666217.6 18382798.6 18665208 12764707.6 25416290.6 27532549 23058677.2 17795231.7 19104081.7 28252395.9 26406370.1 17035242.6 22298014.2 20465219.1 20038610.2 26292859.4 11169714.9 24915488.4 18568204.7 25773409.1 26293560.7 12451387.4 18063012.1 19376878.2 24765952.1 32341492.6 20328152.5 31442687.5 20626505.5 23409892.1 29292133.1 32507169.7 4590237 29817612.9 17362648.4 9733058 17583302.6 17234085 186.0187_298.1 C01111;C05823;C06809;C12876;C19296 78-Dihydroxykynurenate;3-Mercaptolactate;L-3-Mercaptolactate;(R)-3-Mercaptolactate;Acetylcysteine;N-Acetyl-L-cysteine;Tiopronin;13-Propane sultone M+H-2H2O;M+ACN+Na;M+Na;M+Na;M+ACN+Na Multiple NA;InChIKey=OLQOVQTWRIJPRE-UHFFFAOYSA-N;InChIKey=PWKSKIMOESPYIA-BYPYZUCNSA-N;NA;NA 186.0187 298.1 4;4;4;4;4 186.0268_292.5 2648456.8 4705670.1 3565457.4 3706116.5 2033720.5 2642556.4 2074597.7 3334444.4 2567300.5 2274017.8 2862777 3208684.7 2924754.1 2797341.5 3193088 1855677.3 3046746.3 2466670 2861483 2877502.5 2885803.9 2448220.1 2352788.7 2794160.4 2407212.2 2315987.9 3189770.9 2638301.4 2541767.6 3038570.8 3490533.2 2838140.3 3341568 2310334 3232701.8 1933835.9 2280323.6 2298095.9 3279982.1 2768059.2 2846594.9 2772398.1 2403945.1 2704916.5 2820994.5 3105918.1 3168493.4 2144859.6 3357253.9 3523715.2 2972038.1 2917504.9 2695224.7 2660825.1 3591751.3 2757323.9 2918471 3304668.9 2393158.3 2179161.5 2371988.2 3115852.5 2114165.5 3142147.1 2879754.2 2835664.5 3135561.6 3324877.1 3287115.3 3082309.9 2015372 3219047 3088234.6 3545486.8 2916734.2 3196546.3 2558550 3325836.3 2601775.9 3005484.3 2415456 2658309.1 3097996.3 2269688.7 2383080.8 2843475 3255857.6 3048106.5 3154288.2 3016098.4 3299904.5 3356308.9 2712513.8 3011725.3 1828186.9 626188.2 3025414.6 2601178.5 2804329 2035075.2 2662062.1 2447086.1 3061062.6 3122940.4 2939348.1 2761177.9 2076753.4 3410438 2494649.9 2765817.4 2004607.2 2096389.9 2979847.1 2432528.7 2993977.4 3205716.9 3198895.2 2913112.4 3317133.6 2754345.1 2937329.7 2872677.4 2652736.3 2893134.5 2709687.2 2693667 2935713.8 2330180 2505913.8 3217058.7 3306116.9 3561665.9 3188629.6 3058951.2 3621734.3 1890012.9 2323589.5 1492116.2 1756760.8 3384730.6 3487871.4 2302919.5 1600972.9 3696439.9 2877907.2 2425179.3 3287591.3 2135785.6 2872325.2 2841981.3 2469325.6 1382143.8 3726503.6 2364455.2 1911400.5 2122994.2 3169767.4 2628522.7 3161256.7 3245352.7 2394603.1 3443180.3 3093529.3 2937122.8 3111450.9 2547123 1872685.3 3199104.1 3188455.9 2202469.3 2810129.4 3468825.1 2276838.6 2875461.4 3319070.7 2598240.6 2354703.3 3850786 2357450.3 2234613.8 3220198.7 2961503.4 3478890.9 3023622.1 3186497.9 2586649.3 3557353.8 2991337.7 2991577.8 3122625.4 2931259 3116807.1 2802123 3087684.1 2522637.8 2184393.7 1783266.6 2268367.1 2708842.4 2942570.4 2748043.5 2544040.5 1994192.5 2192653 3486625.1 2898020.2 2720592.6 3387507.2 3350306.4 3663887.2 3265225.2 2657197.1 2086712 3047165.4 1930728 2624128.9 2829163.4 2199802.1 3393656.7 2895268.7 3221945.4 2555328.5 1974861.1 2578669.1 2345689.5 2227840.9 3117255.5 2572465.2 2950725.3 3161374 3076611.3 3510234.2 2304072.3 2178421.5 1510046.2 3303042.9 2987293.9 3219651.9 3574183.9 2465544.8 2509244.7 2782304 3281423.1 3059180.9 1956554.6 2868037.4 2983592.1 186.0268_292.5 - - - - - 186.0268 292.5 4 186.0357_77.8 3086977.8 1450539.9 943350.1 879966.1 0 0 5338841.6 3721904.5 1822779.3 0 0 2478684.2 0 2611524.7 11537141.7 0 2089861.2 3497814.5 0 2474594.3 0 0 4199777.8 2290493 2275096.5 913931.1 922639 698296.6 4638322.4 0 1136307.5 0 0 0 0 3184332 347441.8 0 3350857.9 0 0 2110586.5 2385273.2 0 0 3874655.8 3894177.2 2760137.1 990079.2 811419.5 1385499.2 3846493.3 2186570.8 745131 0 0 2954071.2 0 0 0 0 1212924.8 4632866.5 0 3316358.7 3605685.4 0 1106271.6 0 0 2934984.9 5064457.4 0 0 404983.7 917487.6 0 0 0 0 0 7091315 3285771.9 2327636.5 2583411.1 2678495.8 2103519.5 753841.2 0 4825631.6 0 6390927.6 1035179.1 0 545936 785213.3 0 565412.2 637810.4 1100252.7 2051806.7 2054015.6 571974.8 0 0 7377837.8 0 0 0 0 5056981.3 0 2960760 1777135.8 0 0 0 0 0 0 0 0 0 1855434.8 0 0 0 0 2425588.3 0 476625.7 0 3012773.4 0 0 0 3969012 0 570489.2 0 1509876.1 0 806593.9 0 0 2482362.6 1195084 1271224.3 2882785.2 1398906.6 1672478.6 647929.9 3251642.5 3158379.7 0 0 0 0 274793.8 10073817.7 2705311.5 0 2001519.8 0 3038113.8 1814199.4 2975632.5 0 2320296.9 0 0 0 0 944736.8 206145.9 0 2380611.8 0 1858366.6 0 0 0 2752377.8 0 2523839.8 3274239.4 0 0 0 2593144.6 2340151.8 0 0 0 2511990.8 0 1090270.9 913378.6 2934120.4 1821489.9 3095717.1 1055916.9 0 2095026.8 0 0 0 0 0 0 0 0 1388217.8 0 4120463.8 0 0 0 0 0 0 0 1935085.9 1104940.9 0 0 0 0 0 0 0 1651450 0 0 0 0 3109692.7 0 0 0 0 0 0 1008827.6 1464898.3 2468156.2 9696245.5 186.0357_77.8 C03066;C03079;C05947;C11208;C11605 3-Hydroxy-L-glutamate;3-Hydroxy-L-glutamic acid;4-Hydroxy-L-glutamate;4-Hydroxy-L-glutamic acid;L-erythro-4-Hydroxyglutamate;Iprodione;Rovrol;Rovral;NAc-DNP-Cys;N-Acetyl 24-dinitrophenyl cysteine;N-Acetyl-S-(24-dinitrophenyl)-L-cysteine M+Na;M+Na;M+Na;M+ACN+2H;M+ACN+2H Multiple NA;InChIKey=HBDWQSHEVMSFGY-SCQFTWEKSA-L;NA;InChIKey=ONUFESLQCSAYKA-UHFFFAOYSA-N;NA 186.0357 77.8 4;4;4;4;4 186.0581_101.7 1945985.9 957910.1 1515422.1 1480552.4 1144971.9 1115275.6 881953.8 715224 829074.9 655529.3 572531.8 898664.9 833924.5 863256.6 706033 816590.6 916639.5 687254 698677.4 594158.1 389356.8 551466.2 524857.8 192638.4 382929.5 904237 414587.8 499113.9 454936.4 633172.3 385756.8 172443.6 417713.2 436827.6 48385.2 852872.7 441027 420497.4 512261.9 596154.1 402786.5 336417.4 178369.8 599121.9 603667.3 105274.4 168071.6 343590.6 215623.7 434536.7 413299 1520048.1 1300855.9 1314382.8 535240.9 798828.1 488968.3 455467.1 489739.6 397495.5 641606.5 938142.4 536985.4 481257 233123.4 358927.1 793681.8 430484.5 374853.2 335515.6 677234.1 217070.2 450560.8 474472.5 557378.6 1636564.6 828097.3 667298.8 450198 260726.6 680524.1 472745.5 834598.1 325367 507755 385317.6 255600.5 534343.5 343495.3 230902.1 780164.2 552043.6 757309.1 506420.1 303039.4 398598.5 449556 900404.2 425136.3 1063542.4 738309.8 711060.7 1073608.9 597966.9 595425.1 956517.1 605266.9 363771.4 454943.5 434067.2 504681.3 507872.3 615915.1 689172.2 1095324.3 364161.6 137870.7 777545.1 476378.2 268201.4 901070.5 824876.6 513506.6 1108890.4 1106405.2 169886.6 560936.5 585815.7 183880.9 618622.9 456110.2 601882.2 214473.3 171466.3 493153.7 1562531.2 316485.7 353272.3 483062.7 1201846.2 433473 163547.6 349397.3 546866 929730.6 332419.4 0 0 0 509348.7 1590575.2 313983.1 423530.6 500437.8 604058.3 416418.3 252247.6 890906.8 226618.3 203004.5 561107.8 854333.9 341229.6 607347.1 434953 565062.7 233207.3 884287 1076394.3 218115.3 415739.3 725930.7 655234.7 744986.3 568331.9 908092.4 575808 397878.7 152296.8 0 375995.9 1384589 755976.9 624388.1 580015.6 129695.5 366209.3 459725.4 249876.7 1624980.5 1255207.1 217570.6 1339745.6 412316.9 160058.7 218097.7 505414.8 963925.4 1234833.7 1109176.6 0 0 338488.6 298827.8 0 419250.7 246444.6 446599.6 206000.2 694935.4 989169.6 740543.3 1424047.8 555121.2 0 296927.4 0 354985.7 339510.6 1148898.6 0 289522.5 619188.3 286344.4 864805.2 364977.7 1211318.2 1045705.4 1191312.2 1105296.5 666798.5 0 265236.4 612634.6 272091.3 0 241837.7 0 358902.3 673536.8 471192.7 0 608378.7 640311.6 1383664.1 1654748.7 590102.4 186.0581_101.7 C01304;C10887;C11229;C14304;C20452 25-Diamino-6-(5-phospho-D-ribosylamino)pyrimidin-4(3H)-one;25-Diamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5-phosphate;Styraxin;Epoxiconazole;Furamizole;5-1-(2-Furanyl)-2-(5-nitro-2-furanyl)ethenyl-134-oxadiazol-2-amine;NF 161;Norsolorinic acid;Norsolorinate;2-Hexanoyl-1368-tetrahydroxy-910-anthraquinone M+H+NH4;M+2H;M+ACN+2H;M+2ACN+2H;M+2H Multiple NA;NA;NA;NA;NA 186.0581 101.7 4;4;4;4;4 186.0622_60.4 1103915.3 0 3144661.5 0 1858140.7 852862.2 842995.4 1836076.1 910315.1 2214108 625179 1902691.9 1941080.7 1395073.7 1161099.4 1005370.7 1261851.8 2195662.4 1427124.7 1272907.3 1642624.9 1657290.9 648797.1 815002.6 315784.8 0 0 701056.2 1624715.7 380950.6 1486678.1 828929.3 1328107.8 1592784.6 0 933361.2 975914.3 514106 1265325.1 1728522.6 570120.7 1296066.3 793947 1350423.5 2530465.9 905064.9 759928.6 1558722.7 2292704.6 3018202.5 0 0 0 0 1401186.2 1111801.2 1208210.2 1038932.8 524047.6 1239720.6 923316.8 2081487.1 1656434.4 1087165 1096363 3795049.5 646538.4 791743.5 1095102.1 909207.9 1199625.6 908458.7 1110948.4 1829239.8 680395.3 1670322.3 771890.1 1930740.6 1230847.5 705352 1021361.2 2611861.4 2620132.7 763752.8 982264.8 750576.8 1216862.7 1886153.8 977401.3 968633 1569713.1 1281317 2630681 476374 1777927.8 1075746 911591.5 0 0 0 0 0 0 1248278.8 693199.6 1018491.2 799878.7 997496.9 421372.3 3128687.8 2286861.6 655542.5 1249744 1457611 1015614.5 1948626.5 840902.5 1705239.7 983915 1190396.4 1198912.2 1231367.6 2671397.6 0 790316.9 926631.9 3046844.3 1922397 1029478.7 1957344.7 593949 1171490.5 1558572.3 838746.2 913358.8 1114936.9 966332.4 0 1083648.1 741305.9 1351501.9 1487228.4 1288966.1 1294327.7 889251.3 0 0 0 0 0 0 3710103.6 1427160.9 1223945.3 0 375141.5 679345.3 2286971.7 1499697.4 921167.4 1538055 1057597.1 2315001.9 820942.9 3054037.5 2643875.3 564891 840999.2 903541.3 1086638.7 1020846.2 1028198.7 1150670.6 0 0 1073673.4 1021481.8 691826.1 1372510.5 920915.5 1082057.9 1631697.1 915650.2 1259725.9 1311814.6 1511524.9 868269.7 1271212.8 1344666.8 844603.2 1197483.4 1524077.9 2267130.1 1172262.3 959300.4 1186028.7 0 0 0 0 0 0 1464608.4 558977.5 479966.7 1230988.9 1016850.9 915612.9 1239383.4 850325.2 601164.4 527321.6 2848317.5 825257.6 1912843.5 3613596.6 1082653.9 2123694.1 1365538.4 661116 1429665 2292829.7 0 0 1223160.5 1471425.2 1160242.2 1013359.5 1309294.8 1307540.5 2274485.6 846955.7 1304849.9 1022373.6 0 794374.6 1402599.8 1342842 754641.9 2069143.1 840237.8 817708.8 1884868.6 0 0 0 1144720.9 186.0622_60.4 C00860;C11741;C15664;C18592 L-Histidinol;SB 221284;B 823-08;Pentoxazone M+2Na-H;M+H+NH4;M+H+NH4;M+H+NH4 Multiple InChIKey=ZQISRDCJNBUVMM-YFKPBYRVSA-N;NA;NA;NA 186.0622 60.4 4;4;4;4 186.0761_216.1 0 769003.8 415186.8 0 560775.8 638028.7 608241.1 700553.3 769743.8 591027.8 702106.8 1009936.6 1189083.2 893499 1066973.9 1106589.2 1302290.4 1135992.9 1497283 1269507.3 967074.2 1201527.9 1448333.9 2452096.8 1581093 1121476.5 780821.4 1587159.6 1483291.6 1865724.9 1249545.9 1447467.3 2071533.3 824409.9 891270.4 1391872.6 1838746.9 1049747.6 1126822.5 1253346.1 714863.3 1467526 1489140.6 1488002 1843514.9 2357704.8 1133028 1811347.1 1968002.2 1711458 1399940.1 2372990.3 1844082.2 2548189.6 1669501.2 629980.3 1005018.5 975829.4 642530.1 1312117.8 527559.8 1312730 1213924.4 705373.2 975910.3 1225306.1 1089130.6 1413293.7 1403242.9 1594462.5 1168936.2 1343899.4 974663.1 1026693 1803662.6 1157924.4 1363855.3 788128.4 1263943.3 907920.2 1510929.9 2439476.5 968545.8 1090936.5 1086127.3 692686.5 1475321.2 1702728.3 764188.8 938705 1193209.2 1413726.4 1994160.1 1234061.9 624658.2 1501858.1 1380285.4 831419 1837823 1851285.9 1350766.3 1098398.3 1302578.9 852170.4 545715.1 902883.8 895140.6 1511222.3 849761.6 1223810 941960.3 1441482.6 1187339.8 1538619.3 1743345.6 2146495 797929 945961 1668446.2 1825631.7 1086759.3 1248797.5 1021443.7 1678830.7 1067642.5 977895.7 2569681.9 680959.1 768131.2 1304710.3 572446.3 1593501.9 1794823.5 844283.3 792880.7 1004851.8 1981907 1720624.9 1696514.4 1079139.8 1666181.7 1256103.8 474644.2 1267790.9 1587707.9 1227096.5 1829893.8 1572908.2 2259110.9 1393632.5 2298241.5 2356534.9 1184960.6 1153298.2 1237998.5 1708665.7 1727499.7 1113178.3 927412.4 1402904.4 877243.7 1791180.1 863495.5 979945.4 528118.5 1916938.3 376581.4 916281.6 614492.2 657866.1 1562120.9 1177377.1 1090722.7 1745589 1413045.5 844058.2 857251.2 1003905.1 1710390.6 1107733.4 1417128.1 1385569.2 643922.4 1032095.5 1501790 1636726.7 1471956.7 2239279.1 1976508 1534684.3 560422.6 843314.7 1295508.2 1256027.6 800991.3 1590994.1 1560598.4 1188088.6 2104412.3 2154670.5 1237109 2333038.7 1419474.7 1041358.4 1471296.3 1088220.8 1382869.4 1540242.3 1084422 777079 1550759 1391928.8 794913.8 833657.6 1249585.5 598570.8 1485077.2 2192860.6 2074839.7 628197.1 587523 1049942.8 1983735.2 2458894.9 1458402.8 1864835.8 957328.1 861873 1677350.1 1108549.2 1225449.5 788675.3 1142551.5 970182.5 1474643.6 948820.7 1060557.8 1206074.2 1602637.7 1106757.8 1718753.7 1181931.8 708562.8 893112.1 708314.4 1550869.7 656385.6 186.0761_216.1 C00511;C00544;C00546;C01161;C01839;C03198;C03235;C05343;C05577;C06207;C06672;C07087;C10331;C11527;C14109;C16215;C17771;C19246;C19297;C19440 Acrylic acid;Propenoate;Acrylate;2-Propenoic acid;Vinylformic acid;Homogentisate;Homogentisic acid;25-Dihydroxyphenylacetic acid;25-Dihydroxyphenylacetate;Methylglyoxal;Pyruvaldehyde;Pyruvic aldehyde;2-Ketopropionaldehyde;2-Oxopropanal;34-Dihydroxyphenylacetate;34-Dihydroxyphenylacetic acid;Homoprotocatechuate;Orsellinate;o-Orsellinic acid;24-Dihydroxy-6-methylbenzoic acid;24-Dihydroxy-6-methylbenzoate;46-Dihydroxy-o-toluic acid;(S)-4-Hydroxymandelate;(S)-2-Hydroxy-2-(4-hydroxyphenyl)acetate;L-4-Hydroxymandelate;L-p-Hydroxymandelate;4-Hydroxypheoxyacetate;(R)-4-Hydroxymandelate;34-Dihydroxymandelaldehyde;34-Dihydroxyphenylglycolaldehyde;26-Dihydroxyphenylacetate;Vanillate;Vanillic acid;4-Hydroxy-3-methoxybenzoate;4-Hydroxy-3-methoxybenzoic acid;2-Hydroxy-6-oxoocta-247-trienoate;26-Dimethoxybenzoquinone;26-Dimetoxy-p-benzoquinone;4-Hydroxymandelate;4-Hydroxymandelic acid;4-Hydroxymethylsalicylate;2-Hydroxy-4-hydroxymethylbenzoic acid;12-Dihydrophthalic acid;Cyclohexa-35-diene-12-dicarboxylate;Lithospermoside;Griffonin;Glycidaldehyde;2-Oxiranecarboxaldehyde;Propiolactone;beta-Propiolactone;Malonaldehyde;Malondialdehyde 2M+ACN+H;M+NH4;2M+ACN+H;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+ACN+2H;2M+ACN+H;2M+ACN+H;2M+ACN+H Multiple InChIKey=NIXOWILDQLNWCW-UHFFFAOYSA-N;InChIKey=IGMNYECMUMZDDF-UHFFFAOYSA-N;InChIKey=AIJULSRZWUXGPQ-UHFFFAOYSA-N;InChIKey=CFFZDZCDUFSOFZ-UHFFFAOYSA-N;InChIKey=MTZQAGJQAFMTAQ-UHFFFAOYSA-N;NA;NA;NA;InChIKey=YUGMCLJIWGEKCK-UHFFFAOYSA-N;NA;InChIKey=WKOLLVMJNQIZCI-UHFFFAOYSA-N;NA;InChIKey=OLBNOBQOQZRLMP-UHFFFAOYSA-N;InChIKey=YHXHKYRQLYQUIH-UHFFFAOYSA-N;NA;NA;NA;NA;NA;InChIKey=WSMYVTOQOOLQHP-UHFFFAOYSA-N 186.0761 216.1 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 186.0988_65.1 1816661.3 1504948.7 5370029.5 1809321.7 2028100.2 1910639 2574112.4 1794972.9 1714463.9 2422107.2 6547530.2 2133338.7 2707181.7 2178102 2023876.5 3344670.1 1753087.7 3380560.8 4743740.6 2196235 11801441.3 2044918.2 1839865 2098828.4 2726369.4 1584210.1 5345619.5 2143825.9 5262803.5 24446983.7 2285450.6 2272345.1 2079847.2 2401641 3226985.2 2767818 3038817.8 1899580.2 2311355.4 1864638.1 2051383.9 2915034.9 1871791.1 1672213.6 1954576 2853976 1594360.1 2303925.9 5915216 1349275.1 13060620.4 2637456.2 6193548 1618080.9 3269411.7 1861108.1 4162942.4 2490042.2 1219269.1 2099110.1 3515498.7 1649762.6 2366411.8 1943755.4 4790932.9 1882488.9 1202535.8 1397932.5 4535333.7 3996484.4 1307322.3 1568247.6 6237657.4 2530630.9 9042041.3 7857847.7 2208769.9 2905864.7 3752754.6 1868351.4 2544782 3514364.6 3176529.2 1683489.9 1741969 2056836.8 2294327.1 1310709.9 2003364.2 1751720.2 1899675.9 2474030.2 2721825.2 236805.1 2567340.3 1554573.6 18462607.7 17805811.8 616593.3 1254235.1 1779728.3 12099054.3 1880317.6 2471865.5 2201149.1 2106354.7 2984269.4 14876263.6 1994312.5 2634123.1 2509766.4 3422694 2102042.7 5355137.8 2582989 2125430.8 22769379.8 1961358 9290670.2 2258656.4 2131915.2 2849357 5145245.6 1196892.1 2174048.1 1869559.6 3213236.1 1628028.3 2144678.5 2036106.4 2169715.7 2204417.5 4101286.9 2253610.2 1987372.8 2376114.4 2258679.8 0 2313267.6 1860123.5 2630962.7 2139327.9 1704191.3 2127019.7 3331494.7 2729988.2 2103096.8 2120929.4 2229680.4 874043.4 657844.8 0 1464784.6 12484511.5 3581803.6 2222424.1 203476.7 5136439.7 3235467.2 1478978.4 1231328.5 3032941.4 15408.3 11198580.9 2722802.1 14470640.2 1218585.7 1394712.4 11834176.4 42651.1 3438831.2 1522254.1 2555436.5 1517244.9 692913 7019409.8 3147395.9 3950153 2075824.8 3019333.2 2090402.7 12164229.5 1312278.3 2037793.5 1069423.3 1313905.5 2110046.8 2577460.7 2633439.1 886737.3 1236235.7 2096856 1292342.9 2069791 4263799.5 2676429.8 8950696.1 8979510.9 1293020 6102986 929494.3 1039812 2944999 964923.8 2017291 2525982 1349347.9 6706963.7 2732469.2 2314500.4 13031169.8 2654222.4 4272243.2 4584654.5 1657618.3 1849387.6 2995757.3 3019427.3 1271566.1 2051966.6 2848562.7 4671231.3 9683287.1 1203059.3 1692440.6 17993176.6 2030458 1692140.1 1834553.6 2459317.1 2210320.6 10118568.3 1062024.3 1903091.8 0 2016397 1107443.9 1850852.5 12168054.6 1961071.6 1918441.7 1758318.6 1793603.1 3968332.3 631968 1034385 930373 186.0988_65.1 C06555;C06668;C11320;C14149;C14595;C17720 Biuret;Valclavam;D-Ornithine hydrochloride;N-Cyclopropylammelide;24-Dihydroxy-6-(cyclopropylamino)-135-triazine;Methylnitrosourea;N-Methyl-N-nitrosourea;NMH;Difenpiramide M+2ACN+H;M+ACN+2H;M+NH4;M+NH4;M+2ACN+H;M+2ACN+2H Multiple NA;NA;NA;NA;NA;NA 186.0988 65.1 4;4;4;4;4;4 186.1068_61.7 14604588.6 2161630.9 4516006 4938541 12154977.5 7596263.1 6173197.2 8864852.8 4766563.7 6010669.5 6019234.9 6769239.4 8439122.3 5787242 6384123.7 6258407.4 5561414.3 5173444 4668692.1 5738504.4 5931209.7 5153763.1 5804255.2 5683347.1 4876545.3 3388741.9 3178186.7 9751158.1 5784158.9 3933107.5 6229428.7 7323969.1 5453832.9 5888296.2 4703176.8 6468142.5 5705324 6112920.8 6114137.2 7545685.7 9270437.1 4636507.6 6289526.3 12120435 12458741.2 12181159.9 13264668.5 13199287.5 3995005.2 3935854.5 4328126.2 992505.9 2879140.4 2773867.4 7366299.2 6592829.8 7997169.9 7986601.1 6160671.6 7009547 4784852.8 4945263.8 6859545.7 7972323.4 5188686 6583786.7 6950414.7 9439312.2 7228164.1 6637179.3 5996447.2 7242496.1 6930795.4 11991882.5 3106090.8 2848594.7 8460445.1 7896447.6 7892603.5 7248759.7 7004673.8 8840372.2 7985567.2 8342376.2 7508930.3 8172646.8 6469427.7 8173568.8 6151255.8 13106297.1 6621204.3 7022042.9 16306865.3 8657560.2 7292918.1 7586563.8 11348598.5 2676643.5 2511574.2 580209.2 687001.6 2375969.6 2281819.6 3528965.5 7300819.9 8067523.7 8142933.6 7585364.3 6228205.3 8731332.4 7248151.5 9007221.7 7317005.3 8252892.1 6918739.1 9210646.4 7331725.2 6949149.4 6273067.8 6667761.3 7449224.6 6042621.4 5754736.6 3109938.2 7752053.9 7543780 2110387.4 8258824.4 7582651.8 11021494.8 6577445.2 6250558.9 7119046.5 7098819.1 8727673.5 7254533.9 7485814.2 3682840.4 7082524.8 16119621.9 10306529.6 6809095.5 11489932.9 10720994.7 6671580.6 5990308.1 3697978.9 3134141.9 1142367.2 1167151.8 3100130.2 1593229.8 10236867.4 6124012.3 7938194.2 1303284.3 7418131.5 7795963.7 13272524 6661246.2 6990737.5 9340236.6 8393333.2 7568082.1 3729258.6 6586032.3 7489840.6 7951149.1 4636356.4 7556063.8 8738628.7 7344525.8 7215875 3266379.3 1345194.5 8381589.5 8397587.8 5879822.1 6150194.1 7205355.3 7580980.4 8315553.5 6448471.5 9715735.7 11550202.6 8668470.6 6546363.8 8277712.3 9320590.5 7416228.4 9011937.7 10280093.4 9427806.9 8846750.6 4938373.3 7153064.3 2984090.1 1582280.8 1190230.6 1382861.7 2971863.8 3186920.8 7840815.2 5344357.1 7197563.6 7663245.7 6104544.5 7093961.6 7834004.3 8306665.2 7121243.6 6549421.7 5996848.6 7017398.6 7310847.7 8631059.2 8111495.1 7322723.5 10274359.5 8133086.2 11249538 6130183.8 3103729.9 3012750.5 8343793.8 7356458.9 6233058.5 7166551.9 8764224.9 7706286.1 6970478.6 16656765.4 8494779.4 8367697.3 1269891.8 8993619.6 8767618.5 6587614.4 6266037.9 7983159.8 6111445.3 4431568.2 12000798 2446500.5 2738322.4 1266900.8 7232841.5 186.1068_61.7 C11494;C11495;C16447 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;Dihydrozeatin riboside M+2ACN+2H;M+2ACN+2H;M+H+NH4 Multiple NA;NA;NA 186.1068 61.7 4;4;4 186.1126_50.2 82222008.9 21228609 26557554.6 23083239.8 36107805.2 40077241.6 43441962.8 36241901.4 38728852.8 67480573.9 33183744.7 44180059.6 45407443.1 73636862.2 38655285.5 38729185.9 40118522.4 46628113.5 64477771.2 47185184.5 34102743.2 50570942.2 51992484.8 40136904.2 55424457.3 26503573.6 41179915 60232400.5 37719842 58206247.6 39194654.1 58762009.7 55680997.6 42941166.3 54943865.6 46831922.4 57356537.5 57448379.4 64419149.9 60651606.5 26695219.6 65359627.4 34722526.6 68075337.2 57987063.7 47851083.8 42757428.7 60493962.1 30836791 33352451.4 24832494.2 22561002.6 32654483.6 33647827.8 48149830.1 47676479.3 34629228.9 51161941.1 45116442.1 52106191.1 41205647.4 65248332.7 46778989.7 47060393 54915409 63974183.9 40427357.1 50074750.2 36319094.8 83979603.6 56795154.2 70593577.5 41134038.5 42815301.2 26445319.8 31564591.5 62643023.3 29942896.7 51721400.5 68427653 39381376.9 60389321.7 47257574.7 51047087.1 46023833.6 26837409.3 37355748.2 66962018.1 70573385.5 74561978.3 40661447.6 27819829.4 42512836.1 40892205.1 41485967.4 47172227.3 37321896.7 37354898.1 23064357.8 32205896.7 19659633.5 30180288.6 30778380.2 69027726.1 45672671.1 38579700.5 51270362.5 45404417.9 54216027.5 61188549.6 54389731.4 48359204.1 46885645.1 45016136.2 78592841.4 37677144.5 73318380.1 61171262.7 62525845.7 46538722.9 39152933.1 53049992.6 32512339.2 26757977.1 46063602.8 58069373.1 25991129 36567089.9 57389000.8 52772482.3 54740954 38568700.6 74564540 42732166.5 52733556.4 51265220.1 55453304.4 18114129.5 48947272.1 51981553 51449987.9 39700444.1 34181317.6 72830640.1 47679051.3 70052084.7 39838208.4 30269675.7 30265217.1 27756388.5 37860650.3 24877858.4 54181490 33202243.3 60089857.1 31085004.7 37553936.7 74809402.9 64764355.9 52794355.2 41958551.2 52911737.1 48610924.9 46897892.9 52511745.4 32585183.5 71022590.2 48095609.8 54351250.4 32098834.6 48016326.8 50814819.9 37826533.3 37325953.3 29857799.2 66310164.1 54033381.2 51783265.8 42344171.8 47826266.1 65883705.6 24071436.3 40656600.4 66365097.7 49430282.6 47644153.1 66465635.3 49282611.1 49285691.6 32640462.9 42266417.7 49662552.5 45675498.4 38449013 70093846.3 69289896.7 34336548.9 17473333.3 25985915.7 26785340.6 33392050.7 39831889 40880974.2 52521919.1 55933654.5 31344075 49260772.6 46867737.8 49186936.4 55697899.5 25949872.1 40242419.7 41206158.9 67635057.8 35820504.7 59916585.3 48102231.1 46060290.9 27264614.1 60364374.5 59268249.9 55428735.2 41345671.6 28313033.7 36232832.1 57392778.8 57224960.4 49616714.8 72271780.8 48082636 45259875.9 30155652 29108394 67952438.1 16215146.5 51951128.9 35862262 51541159.9 52380196.7 45206791 49784168.8 66025077.4 63140544.5 26596383.7 43175456.4 24322807.1 81889775 186.1126_50.2 C10356;C10858;C12449;C20673 Otonecine;(1R4beta7abeta)-2357a-Tetrahydro-17a-dihydroxy-7-(hydroxymethyl)-4-methyl-1H-pyrrolizin-4-ium;Ecgonine;Pseudoecgonine;N-Isovaleryl-L-homoserine lactone M+H;M+H;M+H;M+H Multiple NA;InChIKey=PHMBVCPLDPDESM-RLXKETGRSA-N;InChIKey=PHMBVCPLDPDESM-GHNGIAPOSA-N;NA 186.1126 50.2 2;2;2;2 186.1319_37.3 4543533 13623509.7 1658211.6 650255.4 2750602.7 6213980.3 6351765.4 0 11577636.4 4056482.3 992883 3142328.1 0 4708649.8 6430290.7 8351716.4 5767721.1 11552126 3694952.8 2350213.2 11292474.3 21355820.5 5971488.1 7793668 0 1216887.7 4980328.7 2503166.4 9167527.7 4687695.2 1794430.8 6994083.7 12393404.1 4918503.4 3967057.7 3593128.7 10933943.4 11329259.2 13568980 12411852.1 10475333.5 5943427.8 8369142.5 7668112.9 4271517 0 3774744.3 0 4664519.6 0 699140.5 9590396.4 5099178.7 3776281.6 8685957.4 6111895.5 9644473.9 3636191.4 5137430.4 380349.1 0 6116707.8 4264332.5 10261225.1 0 10006457.1 11948152.3 5125498 4326684.1 6273447.7 22482318.5 0 12019701.6 1814015.1 8190208.6 992972.7 0 5362510.9 5661685.2 9510488.1 2052069.2 5931163 9720878 0 7050361.7 5459394.5 5695349.6 17666494.9 4576350.9 4663035.1 6677669.9 1186834.7 7961540.1 2892574.5 0 0 3221707.5 0 14762205.4 2162598.8 17611304.3 1219399.5 6302408.6 4430034.9 3035216.9 3393163.9 3987223.6 7789858 0 4268799.6 0 0 0 6267714.2 5716014.5 8019172.7 16339592.1 5721042.6 2071025.8 5159108 3860280.5 6259914.2 5668263.1 2326596.1 6372758.6 8564617.2 6218700.1 7664895.4 0 17986042.8 4380181.7 8796196 3395983.4 2310883.6 11431441.1 3381388.1 0 1671959.6 2909117.5 0 4289067.9 2400181.3 7119810.1 0 14658651.1 5679059.2 12494516.2 0 6566029.9 10352238.5 4687796.6 4485476.9 9423375.9 4703517.1 3410026.5 16355829.4 2745405.4 2043027.1 4214276.4 3731146.6 11081758.7 7344861 4449882.2 7862631.3 2777759.7 4224627 6251342.2 7846960.5 24198047.1 0 4243252 4468883.2 5493225.5 2885689.6 0 2947498.2 4063916.9 5416203.4 5317686.3 6024298 11030793.4 2279967.1 5718472.2 4269878.2 2756477.7 8165137.1 15904766.2 5576879.4 5678280.8 5450327.1 5997128.8 10693972.3 3130485.6 0 7076504.3 6633229.1 4764250.4 0 17558661.2 4672204.5 0 2029619.4 5644746.8 8025939.8 0 8355378.8 9709115.3 4089228.3 16411914.9 6524582.3 12932141.8 2671890.1 5785194.9 0 2598433.7 6248623.4 9034905.3 2374793.5 10795446.2 0 2131584.8 0 14814632.9 13821041.2 0 16662424.4 1160722.5 6246369 2654983.8 3125605.3 2193312.8 2795130.4 3778785.5 9254508.1 1278900.3 15730412.7 5807369.8 0 0 5694163.9 4930426.5 9146611.5 6262018.8 3508100.8 0 0 3902742.1 186.1319_37.3 C17253;C18755;C19097 9-Methylthiononanaldoxime;Pebulate;Vernolate M+H-H2O;M+H-H2O;M+H-H2O Multiple NA;NA;NA 186.1319 37.3 4;4;4 186.1489_108.3 982044.6 831384.5 223632.6 516913.9 927335.3 1021799.2 1179985.4 801418.4 754223.3 1406463.7 797142.7 623317.3 836578.1 1169411.1 794675.4 978955.5 1085003.3 575914.6 703510.8 846253.7 597422.4 573262.5 692161.7 963490.3 631644.1 271925.9 837856.4 681072.8 623650.5 712454 665911.5 580253 538774.2 707610.9 423833 1142360.2 776316.1 327283.4 595896.9 506326.2 521321.9 569472.4 419417.5 698310.7 1268592.2 327055.6 873437.2 762340.3 450231.5 1144335.8 1140271.8 1463167.9 808929.8 802130 1077490.3 977250.1 543918.1 810295.1 805014.9 687744.3 544357.6 609024.3 682898 837760.2 602843.1 1203375 707253.5 456279.9 373860.4 498271 806280.9 502102.5 589375.8 620848.9 1203517.5 1306403 853359.2 912026.8 980408.5 1010411.5 841457 786495.1 549919.5 1063106.4 562862.9 694534.2 409913.9 514088.4 453722.3 336177.5 378270.9 456331 581756.8 464169.1 551132 831654.2 560193.4 490189.1 1209511.3 868858.2 1339024.6 659066.7 1300606.3 546850.6 401169.1 752642.1 708391.9 355679.6 755515.5 825742 809958.6 891440.3 639216.4 613298.9 759425.7 270971.2 935453.4 374646.7 367573.1 342825.6 902350.3 445635.4 412560.3 556270.2 660274.9 470025.5 1238960.2 553675.9 681096.5 797994.1 575430.7 987469 758561.7 852653.7 289988.3 843148.1 692206.9 820495 839569.9 950535.5 448068.1 675688.9 885201.7 849322.1 748896.3 759955.6 628609.4 991159.5 1396644.6 1056707.6 487564.1 302728.6 431094.8 725076.7 555780 613611.8 830204.7 606038.9 292708.6 1021295.4 1273569.2 604242.7 813995.2 234029.3 667058.4 470618.8 829811.4 446748.7 873641.9 640835.9 751557.7 493810.3 728032.2 1187708.6 848738.2 814871.9 858211.5 730866 1106090.4 1399801.8 772394.6 478862.4 931383 802898.8 718094.7 679102.4 730842.2 525920.1 597813.1 978844.3 316766.1 484796.9 1156343.3 877996.1 561032.3 862659.6 1344755.9 554902.4 924026.4 1514133.9 1046985.4 360455.2 669882.8 809378.1 568400.2 799559.9 555981.9 521643.5 806830.7 875330.8 895048.1 422532.7 1081550.6 773990.4 738092.5 708782.3 983935.7 584282.6 810290.3 938052 796300.6 526695 233270.9 823413 736246.7 678685.5 1146806.9 1126046.9 1063451.2 1121277.3 495903.7 505081.8 1045756.4 882531.4 483206.8 426379.6 949086.2 464269.3 559070.5 527156.7 784696.1 646157.4 454168.9 430691.1 891042.1 1073691.7 342735 186.1489_108.3 C01412;C02845;C06423;C07185;C19237 Butanal;Butyraldehyde;Methyl ethyl ketone;Ethyl methyl ketone;2-Butanone;Butan-2-one;MEK;Octanoic acid;Caprylic acid;Octylic acid;Valproic acid;12-Epoxybutane;1-Butene oxide 2M+ACN+H;2M+ACN+H;M+ACN+H;M+ACN+H;2M+ACN+H Multiple InChIKey=ZTQSAGDEMFDKMZ-UHFFFAOYSA-N;InChIKey=ZWEHNKRNPOVVGH-UHFFFAOYSA-N;InChIKey=WWZKQHOCKIZLMA-UHFFFAOYSA-N;InChIKey=NIJJYAXOARWZEE-UHFFFAOYSA-N;NA 186.1489 108.3 4;4;4;4;4 186.149_208.1 1058044.9 1982710 1280051.6 1449503.4 1414551.6 582789.9 2129324.5 787007.8 1289952.6 932625.1 1260468 1035655.1 1382652.9 1035698.1 516189.1 826693.8 800577.3 1211964 1016354.1 1090256.3 989642.2 492836.4 822749.9 979766.4 616538.6 1069901.8 631962.9 902713.2 752560.4 2490258.5 1183790.2 1287121.2 923339.4 580828 1965340.7 1285577.1 1396541 1480042 892437 1272157 944585.7 800726.4 1327621.1 894325.8 1094750 817202.2 1104911.2 1406450 829114.8 824861.5 826659.2 1922313.4 1284161.7 1070855.7 1341285.9 1256241 1107407.6 693435.9 1287895.7 1164392.5 1501317.9 1270773.2 1203999.6 460725.3 999467.4 980509.8 2135151.9 1729466.9 389697.8 1138264.9 1351542 1266582.3 1009168.8 1106033.1 1401105.9 1144704.7 481908.8 660801.3 1361133.5 893092.6 1053497.1 1029532.3 880256 1007019.8 1043055.2 748691.9 142571.8 949726.5 655534.4 1132953.9 1095412.7 632097.8 666495.8 1672707.3 863397.4 986195 1281392.2 1792608.5 440165.4 875193.1 1823410.1 1608405.7 946801.2 163655 1059170.7 851204.5 1101731.2 925472 461639.6 1308136.1 1528617.3 1357240.3 1191336.2 1394855.1 860387.4 1416885.3 1575768.4 542536.2 1028379.1 510545.1 1080497.8 503307.8 568366 1257451.4 663833.4 892574.6 702410.2 493613.7 866407.9 945797 869245.8 693810.3 1205956.2 1906894 655312 965335.4 1654155.4 1188170.1 1107435.4 622380.7 514177 1234388.5 1171909.7 998376.1 948033.3 993868.1 1170124.3 1124095.1 1454805.2 1457475.3 1473466.5 1028598.4 2008809.2 362894.9 199993.5 1034092.3 1342920.2 1267447.5 1206033.7 1375779.6 624243.9 900561.9 774120 815452.5 1122402.4 1422477.6 928986.6 824569.9 1538467.5 765386.3 564383.8 1101053.6 773196.8 557782 722029.9 1240090.6 972562.2 1186705.7 856031.9 934540.4 1090604 1659191.1 552255.2 1458225.1 555571.2 847075.2 632569.7 1023023 1271412 757487.5 1193458.4 1120509.5 1242548.6 607980.2 396529.4 1025215.3 1303189.7 1010596.3 1781132.5 1101273.8 2248587.1 1328840.7 1137003.4 903718.2 774810.2 1029512.3 1171270.7 1589631.9 515244.6 411995 945471.9 1176541.5 730714.4 1347385 1114258.2 1696380.2 690703.2 498642.3 726274.7 1292839.4 563206.7 690681.1 1541597.6 1695823.6 818139.5 933063.3 778877.9 1440467.3 1010496.5 1130234.5 742781.9 1839729.3 647389.6 1116770 1398832.8 910088.2 628996.6 825440.6 534068.2 660262.1 1073062.3 744072.1 920069.2 714113.3 1266062.6 975831.6 950354.7 186.149_208.1 C01412;C02845;C06423;C07185;C19237 Butanal;Butyraldehyde;Methyl ethyl ketone;Ethyl methyl ketone;2-Butanone;Butan-2-one;MEK;Octanoic acid;Caprylic acid;Octylic acid;Valproic acid;12-Epoxybutane;1-Butene oxide 2M+ACN+H;2M+ACN+H;M+ACN+H;M+ACN+H;2M+ACN+H Multiple InChIKey=ZTQSAGDEMFDKMZ-UHFFFAOYSA-N;InChIKey=ZWEHNKRNPOVVGH-UHFFFAOYSA-N;InChIKey=WWZKQHOCKIZLMA-UHFFFAOYSA-N;InChIKey=NIJJYAXOARWZEE-UHFFFAOYSA-N;NA 186.149 208.1 4;4;4;4;4 186.1853_207.4 4051069.1 3610685.1 2894076.9 2876000 2308275.1 1231880.4 2858767.9 1970572 2348755.5 2215274.1 2548013.5 3220145 3326462.4 2257497.9 1099836.6 2599226.6 1710215.9 2310680.2 3087417.2 2285420 2706320.3 2737559.6 2258481.7 1990156.3 1343699.8 2039084 1673257.1 1223009.9 1134078.6 1764450.7 2045720.3 3165204.8 3706249.5 1026989.1 3151725 1858742 2839107.2 2556040.1 1081191.3 3092406.2 1838744.1 3246302.1 1135494.2 1468564.7 1866316.3 2048188.8 1385112.8 2067443.6 1643825 2318688 1706537.4 3943386.9 3808305 4443448.6 2763511.6 1420058.3 1375867.6 1652656 2371046.6 1654480.9 2314374 2049048.3 1955070.7 1814672.6 1628706.6 1769610.4 1964846.5 2929647.3 1760736.2 1942377.8 2715127.4 1618325.2 1694293.8 2203447.7 2357726.3 3561406.3 1492773.9 1598183 1360250.3 1741330.9 698666.2 2075997.8 1904348.4 1664290.4 1346965.7 2026048.8 2237243.9 2010971.2 2455861.8 1246887.2 2055731.9 3285674.3 1995827 1854219 2107055.7 1343462.2 2230741.1 2143828.8 2707881.3 3523230.9 2827056 3912545.1 2980418.9 1470602.7 3597424.2 1891354 2158440.6 2524342.1 2452666 2412947.4 1583734.1 953517.3 1428699.9 2157422.8 1483048.9 1790732.7 1855659.9 2775017.8 1314078.1 945872.8 1868245.9 2123018.4 2709671.4 2069610.4 1327618 3309874.3 1693200.7 1593968.4 2177668.5 1824233 2405040.1 2166607.2 2344145.5 2727518.8 2836957.8 1070588.3 1235656.7 3531341.6 1832781.3 1567746.8 2632954.5 1713966 713623.2 2807332.5 2053655.6 1093100.8 2820375 2878397.5 2894437.9 3140164.1 1564527.1 1918062.2 1314911 1118131.6 3407008 2147586.2 2175455.4 1951294.4 2056825.3 2740838.1 1196600.2 706914.4 1371521.4 2549542.5 3708116.8 1800006.4 2113746.8 2290625.7 1504008.3 1553916 1804535.7 2544586.1 2271485.1 1918291.2 2030192.5 1831449.2 1875339.6 927092.2 628047.4 2275290.7 2585796.4 1734646.9 2219333.4 1768531.8 2007249.4 2787348.8 2928547 1999635.4 1239284.2 2122738.6 2421281.1 2312511.2 1492597.6 1548734.5 996068.2 1969837.3 3335043.4 2829989.1 4080748.2 1946945.6 3152982.9 3711578.8 1487080 3067085.4 1699382.3 992123.9 1218699.2 2678787.8 2291194.9 1473708.3 2535119.3 1592681.3 1227846.4 1173833.3 1277835 2255765.4 1446647.4 2015255.9 1419709 2084904 1450170.3 1570024.2 4348676.2 2864101.8 1805380.3 1412972.2 3627151.1 2706038.9 2416384.3 1663126.4 1169814.9 1522897.5 2579804.7 2399866.6 3327339 2278766.1 2023045.3 1510182.6 2168388 2134017.5 2783082.7 3079068 1796910.4 2276090.8 2480819.5 1686304.4 1695489.6 186.1853_207.4 C14696 1-Nonanol;n-Nonyl alcohol;1-Hydroxynonane M+ACN+H Unique InChIKey=ZWRUINPWMLAQRD-UHFFFAOYSA-N 186.1853 207.4 4 186.8279_52.5 17691805.9 136144666.5 92130688.9 54949871.8 30195727.2 17239543.3 34967649.1 28599282.3 19357624.2 26034610.3 25525987.9 14314149.7 20936044.5 15237115.6 31046839.5 14060024.3 18876727 20039788.7 20336837.7 19877472 18605907.1 18812886.1 18045494.5 21431946.6 21570877.8 80726235.7 91809880.1 49150822.1 25282133 25375387.9 18943850.2 21801890 24898395 41469164.4 28673497.1 16323604.1 20097708.4 22795764 23411193.6 33241664.7 12731402.4 33685195.9 20978072.3 33576751.8 33225977.1 29046146.4 21035447.7 17035209.7 77543755.3 83721815.6 152944942.3 141132341.2 85869427.6 99782318.1 18793571.8 22113226.3 17105905.8 18800870.3 19198287.7 23978662.2 28506319.6 34771000.7 31929749.1 18288889.4 26928659.7 31046755.5 24814471.6 23919528.5 24855360.2 29886416.4 24730772.7 29934416.1 19125193.2 20144029.5 89441545.4 91944645.5 16528175.2 27302999.6 21720043.3 24617655.6 21734679.4 26622962.7 33449726 17353242.9 18142784 18614102.8 17375201.7 15096013.2 25342438 28826889.1 24448262.7 14440371.4 41609750.4 16756736.7 17909707.7 18764574.4 27151791.1 73184892 67100269.4 132541451.5 114515026.3 71521047.7 69450632.2 26589242.7 24354680.5 21315401 26575073.4 25764309.9 24682511.1 30109270.1 28468236.3 23954405.8 27996027.6 29160960.2 30728124.7 19586343 24134937.1 21593489.5 23985379.5 22363002.9 19534136.4 30590171 21788364.9 75357287.4 25525795 20945599.3 19732011.7 22356776.4 20090834.5 23520244 23224864.8 25597352.8 31956431.4 28007752.4 22227021.3 23841483.9 22070751.7 3525063.7 22002182 22519972.8 25345408.8 20188257.7 24730636.3 18272424.5 32592639.5 36158611.8 109576982.4 103829397.5 171172940.4 115710244.4 92577054.5 89613812.8 24288126.9 13884697 30697001.6 18319198.6 18974620.8 15720144.2 26769529.4 23639139.4 21332920.1 22244218.3 21985934.7 22015171.4 30853411.2 36183943.9 22462334.3 21725718.1 26763164.7 19415869.3 20650229.3 22194778.3 26164373.2 97623036.8 82036979.3 22324908.3 25107559.1 26696132.3 25029664.2 31247675.1 30840166.4 24816879.2 17551025.2 22252262.2 25239831.4 22751339.4 27484437.3 23182471 25162230.5 21501776.9 19548171 21117413.8 19506139 24955392.8 23310181.3 23953381.4 102774043.3 84626011.9 152194973.5 118699009.1 97529364.4 77000700.1 22726507.2 23971056.4 25779385.9 23984357.1 28389248.5 25996695.6 28122238.5 21754974.9 26652595.7 24484296.5 41389920.2 26879823.1 26702406.9 22761415.5 23522981.1 19456593.4 23314274.9 25866958.8 21453844.5 28511109 85392043.3 91779629.3 24380921.2 25760080.9 28056319.7 24332290.3 17797858.2 22247197.8 18827238.9 46213316.8 17824319.7 17833344.7 3830851.1 16259658.5 16650627.6 24565400.2 20740944.8 22436024.4 22362635.1 22464347.8 15074237.3 93072079.8 94739841.8 142788242.4 17403470.6 186.8279_52.5 - - - - - 186.8279 52.5 4 186.9563_126 2682765.2 3056723.7 1496189.7 695382.1 3149344 4737305.1 4966814.1 4917067.8 4635956 3653846.8 5288050.8 2187687.4 3422288.3 4133975.7 4056160.1 4829674.3 4240094.7 6015642.2 6574208.8 4875225.5 2878908 3506216.6 3913579.2 2799105.8 2586695.9 570555.3 558203.2 1502667.1 2708462.5 2066712 2719099.2 2030250.3 3016017.1 3013418 3325918.2 2493552.5 2583989.7 2461240.8 3054778.7 3594556.7 1705006.6 3124585.6 2385621.6 2276442.7 2907690.6 3056700.4 2652317.5 3115366.9 1084514.6 862845.7 791920.3 1781780.6 0 0 1057781.4 2908034.2 3004330.4 2439913.2 2955334 1782296 3576612.5 2227580.6 4538416.6 4348795.3 4412485.8 5329634.6 4372476.3 4719115.3 5118305.1 5407445.5 4637890.2 1961080.3 3487430.1 2936452.6 367397.7 0 1120955 1777464.1 1242757.9 1954483.4 2384373.6 2978044.9 4402342.7 2434728.9 1973512.9 2192263.5 3325273.5 2521467.9 2420621.8 3048058 2229709.9 2850756.1 2958651.6 2892624.6 2744228.9 2007674.6 1611413.6 73872.3 123918.7 0 0 0 222060.1 523518 763067.8 1395324.6 1660489.9 1957977.3 2288307.8 4456233.7 5807405.7 2284797.7 4213155.3 3702246.6 2102227 3941620.1 3745165.4 3322031.6 1604743 2964970.3 3080886 4729653.4 3332122.7 1092371.4 1779905.1 2984173.7 3861557.8 2340146.7 3103307.7 3338882.4 2624713.7 3699286.6 3642069.5 4225518.2 2967820.4 3863655 3019869.8 6299917.4 2999795.6 1923581 3911742.5 3193084.6 3340346.9 2776852.2 4287177.5 3488996.4 257663.9 46989.9 0 683692 611603.7 335414.8 1514779.7 1395365.5 4161176.5 3159461 2560457.7 3266357.8 3034910.6 3709866.4 3422392.4 3878740.7 4394303.9 3392296.4 4382702.4 6304973.8 5260189.8 5349651.7 3617938 3874529.2 4086039.4 4825193.7 2568953.8 973754.6 1044464.4 1504646.7 3130383.7 3288292.7 1867350.9 2947061.7 3143895.2 2893397.7 3144216.4 3899701.3 3129595.4 3167699.2 2420595.1 2894070.5 2115506.6 1655559.5 2501531.8 2960643.6 1508196.8 3275782 2589739.3 2402545.2 740526.6 383891.1 883973.4 372510.1 370001.3 748769.8 1541042.7 2327616.8 3522436.1 3398174.5 3708423 3900796.4 2202685.5 4272697.1 6486273.3 5718248.6 2855060.1 2699530.5 2149804.1 2603262.9 2329894.2 2386372.9 3236012.1 2787853.9 3274117.3 2955940.6 335267.7 0 907766.8 2346546.5 2004305.9 2524819.4 3283511.9 2895732.6 1498968.8 2159198.2 3480724.1 3943836.8 3905296.3 3617617.8 2993551 3756341.2 3458715.3 2979115.8 3018915.2 1480517.4 2590551.8 1814021.6 1521793.7 1742479.9 1633598.6 186.9563_126 C14352 6-Bromo-2-naphthol M+H-2H2O Multiple NA 186.9563 126 4 186.9563_294.3 30757747 22843881.8 13696784.3 13764573.3 37598416.4 46305146.2 45625889.8 36443042.9 42144714 44411485 40627433.2 39706072.2 30093515.4 38310864.3 41630868.4 43383226.5 0 33390964.9 27617605.5 36231484.2 37530594.7 34574606 33001851.9 34197446.1 31958722.4 9236165.2 7667832.6 17221499.7 26051431.6 27485182.6 27126955.2 27899128.6 29267038.1 27366988.5 29481878.9 26491025.9 27195623.8 28626290.2 27576219 28351736.3 28023108.9 26554437.9 25236040.7 22639616.4 15346305.6 25444706.2 25621537.5 17145459.4 13798989.6 9887749.4 5272574 0 0 0 10616636.9 24404804.9 29250043.2 31766249.1 31337458.2 31779935 32988676.8 30173195.4 28857428.9 35258568.2 31945232.6 30964750.1 34804996.2 38708672.9 35065576.5 34514108.1 34833063.9 30378463.4 25145569.3 29708666.6 537246.5 0 7944695.2 17312394 21367071.6 24149312.4 25944741.3 20890511.5 24624888.6 27238839.6 29024006.2 29258484.3 26867145.3 33593613.6 31912142.6 30088649.5 28346666.2 27697494.7 23978321.4 28004100 26772622.2 25762986.1 17233252.8 3422764.9 0 0 0 0 0 3977083.5 8453056.2 11396371.4 18327653.8 21661251.2 24597728.4 27541938.4 30636749.6 25158735.8 21639989.8 28656336.1 32547999 26808023.7 32852141.5 31811280.4 32470721.8 28613311.3 30427388.5 33556510.2 33089091.6 6751424.6 17693191.9 27422121.7 28827264 25254672.1 31821283.5 29995350.1 29571829 31110938.1 31575568.1 33379799.7 31655454.4 34314408.8 32780773.2 26841142.4 35110124.2 34414982.7 32417368.8 30445211.7 28125646.2 32566365.7 32664881.8 29013345.9 1846451.3 0 0 50623 2132899.5 9157454 16868490.1 23937412.5 29055531.3 26557598 29024209.7 29904592.8 30255545.6 27194289.8 34778952.4 35729549.6 35546740.6 34255330 37322411.1 29534669.4 35353917.1 31688380.3 34852490.1 33525395.1 29114243.9 33168161.1 32984721.7 3325971.5 9984532.2 20005193.8 25851314.6 26512103.8 25629017.1 24304161.8 24969794.8 23759212.5 28668085.6 31428899.7 30176901.6 26911485.2 30294575.9 29068547.7 27848364.8 29339891.3 28688561.4 30562997.7 25528662.4 30287706.9 28790687.4 24017464.1 8133352.8 4255622.1 1000583.6 4377927.7 3121831 3264896.2 13832562.9 25020122.9 29558740.4 28156066.4 32135742.4 22763409.7 30614874.2 24728986.3 31164264.8 34539600.1 30427310 30546569.2 32303046.5 32079627.3 32207484.3 34520002.5 33821408.5 35102661 32113177.6 28892345.3 6712938.9 4654398.3 9920973.4 20946255.9 22700956.2 27390713.3 29002937.6 26876352.3 28435998.4 28992724.7 31490593.4 31373564.2 24806646.5 30732930.8 32190660.6 31607896.9 28443934.7 21299007.2 31746090.7 24849459.5 26045598 13197638.3 10826255.8 10120598 17217122.9 186.9563_294.3 C14352 6-Bromo-2-naphthol M+H-2H2O Multiple NA 186.9563 294.3 4 186.9713_166.5 2326195.3 1355943.4 0 4145636.5 1978742.5 2454625.9 1900275.1 1102839.3 905651.2 1140724 256057.1 1253187.2 641014.4 1946190.9 1229507 2000762.4 1463986.4 2644493.2 1132648.4 993553.7 877729.8 2301901.1 2582837.9 1266868.5 1501250.1 853697.3 550318.3 875845.3 1464124 568632.6 1269376.3 2497562.9 1112455.4 1595111.5 2959449.3 973882 306556.3 258720.8 1516177.6 1813780.2 1053976.9 1856460.7 990727 1657914.5 1144643.1 662108.1 326409 1538423 1032722.8 1597547.3 0 0 0 0 1568510.8 1791837.9 745156.8 1566992.3 2079950.5 1756970.1 1716670.4 521657.8 1522185.4 856996.4 1407127.1 940599.4 1203688.2 1280862.6 1378616.1 631877 689974.9 1204701.6 1142473.5 1877818.2 0 0 436752 1086400.5 976340.2 1187766.4 1451597.3 1092215.5 1567927.2 859520.1 2142150 342600 832964.4 1343728.5 1421955.2 1123165.3 2135634.3 612935.6 798673.5 2524972.4 2228233.2 660695 985133.7 4782477.9 0 0 0 0 0 663786.8 1361191.2 611094.6 1189234.3 981767 2409906.6 1786510.6 2394018.5 1157663.9 521887 1498309.8 1483980.8 1100406 1799166.1 344169.5 559155.2 1622466.2 2738280.5 639285.1 1553270 2356150.5 1456933.9 2017468.8 777221.5 1940029.6 1409694.6 1144091.8 1065803.7 366313.6 1241429.8 1587048.3 1678592.2 1799211.6 1105185 0 2293420.4 1338805.8 1413069.3 198882.4 261628.1 801373 1863946.6 2188071 0 0 0 1905311.1 1322351.9 1435020.7 2141249.5 1121144.1 2469141.3 2337582.8 928012.6 788163.2 652176.4 1553836.3 1789279.7 1799973.4 877523.7 1586748.1 2015998.6 1021786.4 850025.1 1237658.7 1030948.9 1291602.7 924888.2 1106085.8 626614.6 1256609.9 1254470.5 1347812.3 1503019.6 1334643.8 916055.2 1481962.7 1255887.6 1093283.2 965511.7 1481918.6 1197943.5 654897 972524.3 1172411.4 1121826.9 1247726.1 862657.3 1289863 822517.3 916342.2 1425518.7 1228923.8 736877.4 1697605.5 5919449.2 0 3849043.4 0 1037184.1 2829534.2 616961.1 937119.6 2377263.1 1144314.8 867508 0 956552.5 1750843.3 1575339.4 1080882.7 1224275.1 1704160 1164296.8 291279.4 1023119.2 1054399.8 1410056.8 1065844.1 0 0 988168.6 1579059.5 2332773.6 1051934.6 761437 774015.2 772775.1 1215760.1 1362523.8 1500841.9 3432429.6 242706.4 790356.6 1311240.5 1533412.2 2385854.8 708469 1937096.8 368215.3 979198.4 1308596.6 1936792.1 1324498.2 186.9713_166.5 - - - - - 186.9713 166.5 4 186.9811_187.3 6271200.5 2341526.3 3082660.5 1730101.1 3790843.5 4481898.5 3344454.8 6556121.8 8442521.9 5331796.5 3996402.2 2890587.5 7341551.6 3033178.1 6094669.3 4011788.9 3962642.6 4547796.5 2929086 6967956.8 2507789.3 4254273.8 2928947.5 3620474.6 2222965.6 1540563.9 1512780.8 2221105.7 2314864.5 3407460.5 1504970.4 1719248.2 2795518.8 2491584.3 6502877.7 2560305.5 2679745.4 3862513.8 3588433.9 7305252.7 3619822.1 3999083.4 3044947.6 4692650.2 3518871.7 2214135.6 2667239 2213847.2 1618032.3 1723516.1 1453783.5 2300878.6 1566114.7 1094048.8 2625969.8 2459542.4 3339659.6 2031533.8 2227112 6650149.6 2582007.2 2064203.5 2463834 3750923.4 4123111.3 3066226.2 3677513.5 7114681.7 5919078.6 5281915.7 4158314.4 4315364.1 2802251.5 4696246.5 3027873.7 4322889.6 1142920.4 2458108.6 6467085.1 7868083.3 2830431.1 5282277.5 4744364.7 3193931.6 2915954 2094445.6 5280512.8 4899997.3 1696269.3 2951543.9 2423979.7 2767530.6 4597605 3039407.3 3203247.4 3116647.3 6795247.5 1295959.6 1165156.8 1336861.9 2184596.4 4145044.1 1820652.4 2588864.6 5166848 3782116.2 2808681.2 4352039.4 2780677.6 2981947.1 2833909.1 3375041.1 3551353.7 4138210.4 3092751.2 2495774.7 1155951.5 1838188.5 4737138.8 1419614.6 3021254.9 3149850.5 4663510.1 889627.9 2657224.1 4736970.9 4840190 1560862.6 5634232.9 2926286.1 3227045.2 2596949.9 3556070.3 5247118 3758827.8 2783297 3033661.1 5423137.1 0 3468118.4 4688061.5 3036624 9829547.6 4027479.1 2378648.9 9078927.3 2581054.6 3157247.6 1060727.3 2790822.1 1139260.2 3407928.7 2908314.7 1450628.6 3057702.3 2519071.4 3273749.7 1634173.6 7426999 3015844.9 2325700.6 2284788.7 3855167.9 3961545.1 2059645.6 3188320 3839293.5 4695455.8 5114377.5 3966307 1100774.7 6618629.4 3700467.3 2797189.4 2533116.9 3259138.7 1345510.2 4212223.9 3049249.6 4297888.8 3194308.8 2829018 3189956.2 4766945.8 2448261.6 1923824.5 7144296 9249250.6 3687956.2 6014597.2 2027742.5 3748562 2303043.1 3712388.2 4831682.1 1084519.5 0 5572784.3 1818981.3 3783538.6 623566.1 1588183.5 3799904 4181812.3 2288170.5 2203087.5 3670145.9 4614622.2 3295903.8 3216779 4047006.3 3537621.9 8730805.5 2661979.3 2690195.5 5704722.6 6437173.4 2241868.4 1972486.1 3038593.3 2529205.2 4150000.6 1842343.9 1647458.7 3127471.4 2465290.8 4290867.6 3356796.4 2860365.7 2545939.1 5265120.5 2877583.4 2170185.2 5187341.7 9307067.5 2690677 3326145 2621696.3 2494178.2 3945005.2 2621065.9 2374887.9 2933922.6 0 2820610.9 2208001.6 2986771 186.9811_187.3 C02595 Thien-2-ylacetate;2-Thiopheneacetic acid;2-Thienylacetic acid M+2Na-H Multiple InChIKey=YTPLMLYBLZKORZ-UHFFFAOYSA-N 186.9811 187.3 4 186.9811_91.5 13563297.2 13883159 8840332.7 6655667.1 9577566.9 11628829 10790744.9 10658256.2 12247414.2 11762412.8 11446771.7 13267813.2 12038623.8 11919873 10331452.4 10272944.4 10079908.2 10196212.1 10901855.9 10222810.9 11623307.8 12604111.9 10500730 12772908.3 11578405.6 7908683.4 3882663.8 8643433.7 9259418.8 10398901.2 8321572.3 9386128.2 9947525.3 9838027 13752842.5 10247793.8 10959460.6 8837191.7 10477815.4 8704280.4 8934426.2 10064419.7 8969557.7 9745449.9 9767300.1 10186322.6 9629863.1 9276807.6 6792385.3 5899621.1 2576538.3 7331602.4 4475395.9 5798614.7 4773830.2 7514445.8 8939778 9574597.3 11207898.6 8972913 11523691.3 11166975.6 10561473.5 10409577.6 11543792.9 11825368.7 11919612.7 10192771 10677282 11064373.7 11191383.9 10633699.4 10816414.9 11392400.4 5214943.4 5172336.7 8146146.6 9815876.9 8440450.6 10625125.6 10742370.6 10028049.9 12096375.5 9726564 10494216.7 12272524.7 11659168.7 11729892.3 11361221.4 10322309.3 9775154.8 10565734.1 11963889.1 9418196.2 10450607.1 9727216.1 11990471.2 7300382.1 5548957.6 4271012.4 4421091.6 4207702.5 4918181.1 6696438.6 11236402.3 11005466.3 10829402.3 11765329.4 10653717.5 10564991.4 9561132.4 9805434.4 9816775.6 10483682.6 10209882.4 10052168.1 10018041.9 9946248 9072057.2 10444996.3 10071517.7 12465477.1 10059376.8 6805310 9439625.9 10621221.9 11518764.1 14857817.8 10089908.3 9546247.1 10300635.3 11152813 10595723.3 9034003.5 10379564.3 9645956.2 10429903.1 7107783.5 11526115.2 9977088.9 9857704.3 11057126.1 10284241.2 9832782.1 9658072.3 10220258.5 5295357.1 4429140.2 4078270.1 2626801.7 966616.4 8520679.4 7393484.7 9629035.2 8602831.3 10366475.5 10153862.7 9412229.7 8855859.2 9281109.2 9640774.5 10587523.9 9209312.2 9915726.7 9980699.5 10648713.2 9546097.3 12045454.7 10367252.3 8786124.7 11111305.9 9982612.6 9970001.5 5750287.4 9295239 8954172.3 10409667.3 11118690.5 10927703.4 11530987.7 12999108.4 10591818.2 8549727.1 8188686.6 10692623 10689683.7 9354397.6 10289252.7 11931729.9 10712247.5 10652670.6 11584101.5 11514854.2 10725642 9506703.4 10718385.4 9177628 5913444 7090727.7 5724845.5 3272771.9 3940123.3 7967738.3 8372550.9 11568411.6 11122715.8 9399500.6 10485008.6 11392863.9 9855960.7 10196302 11015544 9791639.3 11290965.2 11590684.8 10109494.6 10234132.3 11194582.4 9100447.1 10529387.3 10099069.4 10777177.1 5805499.1 4051520.6 8381552.9 11065237.9 8652438.5 11118465.1 10029643.2 9903459 9866275.6 9517758.9 9571722 10361546.1 16377462.1 9540907.4 10630633.7 9388344.9 9578566.3 9604597.6 10268656.9 8209734.9 9526443.3 8175852.4 8439694 7486771.6 10167115.1 186.9811_91.5 C02595 Thien-2-ylacetate;2-Thiopheneacetic acid;2-Thienylacetic acid M+2Na-H Multiple InChIKey=YTPLMLYBLZKORZ-UHFFFAOYSA-N 186.9811 91.5 4 187.0305_77.7 3603871.5 2142166.4 1297482.2 1455827.9 730604.5 2606784.4 2605299.4 8556375.1 1232291.8 0 1117711.5 3771055.8 393770.4 5751133.7 1228356 4411817.1 5100239.8 2012729 2741368.1 6174531.7 8756988 2525531.6 1782845 6276870.8 2677085.8 1206073.6 1305250 1332281.3 7505071.3 5058725.9 1595620.4 4006918.1 6303905.4 5292882.5 6717254.2 1016073.8 979166.7 2624760.1 2845780.5 6004306.5 0 2555876 4162740.5 2096170.2 4704558.4 5254655.3 8462946.9 2074154 1037083.4 1065287.1 1984296.3 2353937.8 1764092.6 1783251.2 7168338 6707385.4 3321760.4 3945444.6 1977612.8 4991312.9 1983907.3 4224968.9 4372832.6 717171.3 896183.9 4480186.8 9495380.8 1967042.5 1940043.9 2671701.6 2205690.8 7469977.7 1334716.5 0 1518065.2 1649397.1 0 1209246.2 11202395.3 3932740.1 3321137.1 0 0 4223551.8 4651394.1 4510758.9 5180027.7 5374109.4 612843.5 2108596.3 1478508.8 6633211.5 1696524 1238082.9 1324574.6 2702494.3 3175917.1 1532470.7 1337745.7 2124962 1377919.8 956626 728085.3 0 2613160.7 3145273.2 0 2321797.9 2579784.5 7706230.8 0 3452092 3047859.4 4501170.4 0 4723163.6 3073067.6 6264459 4558340.3 6667817.6 3498340 12596532.8 3487908.9 881464.3 2379088.1 0 2035012.8 4303649.5 1409048.3 3490557.2 4863818.1 1558817.9 5623261.4 3515942.2 1466394.6 4242832.5 6773011.1 0 0 8689557.1 2502211 2011181.7 5032827.3 4997986.3 2367863.6 3999523.5 1423863 1257703.4 2179808.1 2478031 2251110.4 757156.5 2444897 0 4429555 1624490.1 3208516.7 2523024.6 1094409.2 1196291.3 5950471 727951.7 3460083.2 1404326.6 0 3220658.8 1534456.2 1355204.9 3165788.3 3938840.9 2506422.9 8552472.3 9933020.4 2191436.9 1058117.8 4856975 0 1807619.2 6077170.7 1915555.4 4339614.9 4214545.8 0 0 7390940.6 1809631.5 10367348.5 3809725.4 2134351.5 0 2799965.1 3378318.4 559819.6 2347983.7 3585631.9 4481958.6 1766542.6 2427206.1 2148894.6 1443971.6 934925 792933 3890896.4 7813675.4 1951 2921407.8 1629001.1 6592790.2 6325777.3 0 4253232.7 1696691.1 2171913.3 4887316.7 7778868.9 5334486.4 5607688.4 7231683.7 1940023.8 6663403.4 3285236.2 5603139.5 942501.9 954514.6 4777715 0 3531221.3 4696649.9 8824992.2 2775538.6 4240363.8 844398.2 1925073.8 2407772.1 2066542.4 4894712.1 0 1678271.6 2707228.5 0 5490317.8 0 1099090.3 678853.1 631398.2 1232995.1 3194732.2 187.0305_77.7 C03311;C06585 Thien-2-ylacetonitrile;cis-23-Dihydro-23-dihydroxy-4-chlorobiphenyl M+ACN+Na;M+H-2H2O Multiple NA;NA 187.0305 77.7 4;4 187.0714_121.2 0 0 0 0 4761729.3 4600438 0 0 0 7627393.7 0 4014157.4 8748096.9 4625658.3 7061557.5 0 0 4062427.7 0 0 0 5069985.4 0 0 0 0 0 0 7045841.2 0 0 0 0 0 5511207.3 0 0 0 0 0 0 4287628.8 0 0 0 4234578.5 0 0 0 0 0 10577655.4 15067141.2 14348105.9 2279834.9 242773.9 0 0 352859.7 0 2299537.4 0 141435.7 0 0 0 0 0 1138275.1 0 0 0 138529.1 0 14118788.3 16820110.6 0 0 0 0 0 0 0 0 0 0 0 1029028.6 0 0 0 0 0 0 0 0 0 14855317.8 12421498.2 11545155.8 12352655.5 18388895.3 16929895.3 0 0 0 0 258788.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10072488.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9651922.7 9502991.8 11040146.5 11163115.8 9282487.8 0 794186.1 0 610946.4 0 0 0 0 0 0 0 0 0 0 905203.6 0 0 0 0 0 0 0 7798751.5 0 0 0 0 800814.7 1705781.1 0 412233.8 0 0 0 0 0 0 3577999.3 4279619.4 0 0 579845.8 0 0 0 20165107.5 13278833.7 14856979.3 18111745.8 16652323.5 17145694.1 0 1304393.9 1983959.4 0 0 0 0 0 2192448.8 2591844.9 1048717.5 0 1128002.3 0 0 0 843733.9 0 0 0 12373844.1 12116506.5 1828157.9 0 0 1908496.1 0 0 0 0 793489 0 0 0 955994.7 0 0 0 6622311 0 0 0 3397724.1 7590411.6 0 187.0714_121.2 C13672 AMPA;alpha-Amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid M+H Unique NA 187.0714 121.2 3 187.1159_53.2 5910218.3 2554501.7 2967917.8 3083317 4414589.8 4730675.3 5314042.2 5729502.6 3193617.9 6103767.6 4324012.1 5322012.8 6695171.8 7733559.9 3449046.1 3201842.3 3186250.3 4291213.1 4573956.9 6462614.3 2721028.3 4866991 5533804.4 5306688.5 5909162.1 2940678.4 3116948 5586019.9 5223568.4 4535538.9 3122905 7016968.6 4126008.1 3089778.3 5061586.6 4742424.4 3814581.2 5209818 6405729.1 6127664.9 2033306.6 6041467.5 3411258.5 6468143.7 5578295.6 3004400.1 2167711.5 6281187 2943344.9 1898834.9 1381562.9 2376925.1 4926026.9 5563461 4420881.6 3746532.2 4086284.7 4951780.7 3627368 6961822.5 4072330.8 4551166.2 3475927.3 4994220.3 5423740.5 7977312 3258459.6 6936135.3 2942715.5 9356305.7 4749700.1 7343656.1 4021361.9 3278706.9 4881039.3 3505999.2 7095717.2 3553942.9 5932361.5 7138874.9 2948639.5 7427809.5 4315195.7 4155711 3148811.4 2924003.7 2996666.2 5030389.4 6017750.3 6780360 3541998 2645166.4 3134230.1 2915796.5 4029550.3 3457826.7 3025191.9 2827050 3059316.6 5483443.8 5495851.7 3426814.6 3219496.2 8514296.8 3228019.2 3052322.7 5669916.5 5016718.8 4511732.5 6322836.3 5710933.2 3880890.8 5486855.5 3796335.8 7729246.7 3316775.9 7844076.6 5337794.1 5066216.4 4678695.7 3693450.4 3955628.2 3409412.6 3461339.9 3329956.1 4849048.5 3586220.5 3147563.8 5583518 5179725.2 4290861.5 4107888.9 8639554 3547599.9 3789521.8 4176942.9 3964182.8 618070.1 4460447 4357017.1 4142612.1 3554718.9 3092709.9 5762653.4 3523000.9 6702527.6 4412113.3 7374563.9 1394616 2279804.6 3121395.4 3095177.3 5857284.9 3553526.9 8452657.1 2830547.6 3150586.7 9820758.9 7952472.1 4300673.2 3635557 4066326.8 4313923.3 4779845.1 3848164.5 2601909.9 8950974.1 3733082 5015217.6 3295704.3 4639201.6 4689261.2 3845406.9 2994621.2 3031250.1 5458549 5384344.2 5101972.2 4177242.7 6842917.7 4887992.7 3502968.9 4327631 5283309.2 3886266.7 4560694.6 4902383.4 4408707.8 4889625.7 3138306.7 3777270.6 3958618.2 4871996.2 3916395.7 5732451.5 5692750.8 4345767.1 2203534.8 1894453 4157439.1 3058013.3 3209572.2 3206665.7 4849400.4 6404434 3404686.5 4899373.4 3620447.1 4305185.8 4396337.3 2624785.8 2670051.6 3366101 7305631.8 3678280.5 7295357.3 4002413.1 3588978 2338001.7 5435250.7 5245201.2 4181635.3 3318755.2 3290291.5 3403609.8 6228421.6 5960676.5 3957512 8996021.7 5539713.6 3948119.8 4648037.9 2219410.8 7087201.3 4492272.6 4584405.7 2882470.2 5000244.7 4387243.2 3422758.5 5119316.5 6120259.8 5078913.2 3223349 3101321.6 1682865.3 8353123.2 187.1159_53.2 C10356;C10858;C12449;C20673 Otonecine;(1R4beta7abeta)-2357a-Tetrahydro-17a-dihydroxy-7-(hydroxymethyl)-4-methyl-1H-pyrrolizin-4-ium;Ecgonine;Pseudoecgonine;N-Isovaleryl-L-homoserine lactone M_[+2];M_[+2];M_[+2];M_[+2] Multiple NA;InChIKey=PHMBVCPLDPDESM-RLXKETGRSA-N;InChIKey=PHMBVCPLDPDESM-GHNGIAPOSA-N;NA 187.1159 53.2 2;2;2;2 187.1236_71.2 1041970.6 522464.6 297021.4 260385.6 3695572 0 0 0 0 0 254042.5 0 0 0 0 0 0 2794160 743408.7 0 0 0 0 360148.1 0 324573 309237.3 1071975.2 0 401531.8 0 0 756949.8 0 0 1554422.1 1385617.5 0 0 0 0 0 0 0 0 0 0 0 199256.5 724531 400463.7 3573211.3 910496.1 215555.7 0 0 0 0 0 60917.8 0 523024.6 0 17139.7 1980486.9 0 0 0 2413004.4 0 549534.3 0 0 0 278688.1 162155 0 0 0 0 1548525.7 0 0 0 0 0 0 933871 0 0 0 1320714.5 0 0 0 0 0 195637.7 0 1143144.2 1141855.9 310635.7 312101.4 0 0 2168406.3 0 0 0 2603174.9 0 0 0 0 377004.4 0 43898.5 285236.4 0 0 0 1396736.7 0 311357.1 0 2049801.5 0 0 224289.9 0 0 1044504.8 0 0 0 270873.8 0 0 0 0 0 0 0 0 0 71690.7 389624 499928.1 0 311464.1 0 0 0 0 0 0 0 0 0 0 0 0 1804129.6 0 0 0 0 0 0 0 0 0 0 1287900.4 5671.4 0 739348.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1235225.3 0 0 0 0 356549.3 392478.8 1466171.8 244318.4 0 2192802.6 908704.2 0 0 0 0 764394.9 0 0 0 0 1022904 2275329.2 0 1713065.6 0 0 0 0 363939.7 271857.3 656916.1 0 143957.8 169959.8 0 1360597.6 0 0 0 0 0 0 0 4181394.7 730909.4 0 0 0 0 171696.6 908242.1 270403.3 0 187.1236_71.2 C09089;C14701 Calligonine;Elaeagnine;Tetrahydroharman;Paraquat;11-Dimethyl-44-bipyridinium M+H;M+H Multiple NA;NA 187.1236 71.2 3;3 187.1264_114.4 1478951.1 751779 1226093.8 2424591.8 1986016.9 3518687.2 3680948 1497785.8 2129804.7 2747330.2 2670587.3 3473603.2 3626909.8 3572113.8 3551087.2 2641121.4 3742842.9 3823594 3598691.4 3646198 3682882.6 3852382 3659295.5 2594657.2 3857671.8 3460574.9 627695.7 3631170.2 1966156.9 4077253.6 2392213 2563817.6 4087296.5 4300592.4 3731989.5 4140079.3 4109939.5 3800518.7 4221622.8 4292964.6 4366733.8 4429501.2 4021799 4143696.5 4045008.8 3065644.8 2357312.5 4291926.2 1911250 2567782.8 4006233.5 3420601.6 1622117.8 2497297.5 4172811.7 4041938.2 3775398.5 3739189.6 3777091.3 2085051 2741241.4 3286245.3 2699312.6 4104792.3 4008385.5 3143377.7 3918502.2 2509323.2 3686810.9 3703228 1477337.4 5325661.3 1884924.8 3552854.4 2766503.1 2703741.4 4167470.4 3353547.5 4601492.7 2344023.9 2813673.8 2327796.6 4010414.7 3210511.6 2367964.7 2738084.1 2646754 2194041.6 2658132.6 2090546 2802190.8 4087003.2 4806082.7 4383495.3 4807133.1 3277353 3981509.6 3167817 2247267.7 519041.6 2300939.2 3586019.7 4358558.8 3692923.4 3229949 4745792.5 3894109.9 3916105.4 2756768.7 2555101.1 2458288 3159699.1 1795960.2 2957786.8 1739120.8 2336392.5 2639363.6 3991841 3661809.3 4084638 4184897.2 2647579.6 4509142.7 2009967.6 3982931.6 4076035.2 2665236.2 2936507.6 4413594.6 1425676.3 2337247.7 4592505.9 3938799.8 3391748.3 4103704.3 3736840.9 1343980.2 1478094.3 3945280.4 4003754.9 3294129.8 1376668.9 1680522.9 4134449.7 2574810.7 2579931.7 4024102.6 3092327.1 3215476.9 3862023 2801596.3 3708345.6 3632088.9 3722470.7 281892.8 3950884 3547088.5 3682382.5 3447894.7 3563200 3161179.3 2269112.4 3547455 2929996.3 2530599.6 2696906.3 3837626.8 2748681.6 2297911.8 3375247.6 3035229.6 2910205.7 3756228.1 534042.8 1360125.4 2791163.3 4014663.1 4169913.5 2819689.6 4405977.4 3635236.5 4667961.8 4553907.9 4500679.2 3906305.7 3374781.6 3133792 4361402.4 4037237.1 4417448.6 4515108.3 3870263.7 2732465.4 1798429 3877676 4153505.8 2475286.9 2620738.8 1091062.7 1345497.5 1981798 1623279.1 2828197.9 3413702.2 3761956.8 2879666 4236773.3 4347913.3 2012569.4 4599476.3 3887397.2 3844685.1 3993988.4 2488425.5 3542613 3144857.7 2455365.8 4063247.8 1040122.4 4085861.5 4724940.8 4478083.7 1190695.2 2062683.7 3494630.7 3785735.8 975864.2 1909678.6 3900242.3 3071219.8 4137460.9 2993951.2 3305021.5 3139697.7 2368659.7 4271815.1 4120021.8 3741283.1 4336996.8 4090347.1 3263851.1 3323904.3 3414712.5 1995512.1 3649631.4 4018169 4367177.2 187.1264_114.4 C08710;C09888 Spirasine I;Megastachine M+H+NH4;M+ACN+2H Multiple NA;NA 187.1264 114.4 4;4 187.1264_237.6 1065052.6 4407083.7 4909794.1 5997669.8 1998518.3 4507242.6 2811360.3 4676795.9 4871832.8 5746275.7 5470747.2 4068584.8 2081229.5 2657213.8 4004483.7 2858779.3 2256024.3 3999904.5 5299976.9 4873871.1 4811388.9 4487565.7 3904138.7 3969069.9 6645792 2277372.7 3464602.3 4993086.6 5509380.4 8777974.3 5095297 6928509.4 3519434.7 5669032 5146908.2 3842874.4 4896604.6 4988683.4 4799938.3 5527024.3 3662318 2781027.3 7037958 5363183.2 4396997.3 6578730.6 2978567 4490092.6 4547337.2 4167349 4378461.2 5844268.8 4524654.5 5863092.2 5199183.1 3679152.9 5407136.4 4401974.2 3419081.4 2290302.4 3887460.9 3977041.2 7271896.3 4379641.4 6055884.4 4004988.4 4706311.7 6435738.6 5521672.2 2037842.7 6036546.6 2475068.6 3522583.5 7530842.2 3872585.3 3673629.4 5676931.5 2860938.6 5070016.2 3080042.5 5050689.1 2413099.5 4105490.1 3077035 4274181.2 2233477.2 4340323.3 3351867.9 4209673 3530481.2 2925022.7 3195549.4 4473713.9 7898153.3 6617786.7 2560113.7 4286901.4 7314817 6593955.7 5062147.2 5190472.7 8292092.3 4385756.7 4962380 4838180.8 7665484.9 6254107.2 4880846.4 4361602.7 4296503.6 5268742.8 2378601.4 3466486.4 2537535.4 5866290.2 3278775.9 3963902.1 6249713.5 3354119.8 4286231.5 5033401.5 3788323.2 6868481.6 1454847.6 3197296.5 3527982.5 4338793.5 3263770.9 4300492.6 2696841.5 2562918.9 5647305.1 2741122.2 2714182.1 4062750.4 5406211 4946767.4 4553548.5 4004469 5930762.2 4808292.8 3505724.2 3476188.5 2620963.4 5175717.8 6249780.9 5441915.9 7067030.7 4068640.5 5429733.1 5137850.2 4071459.7 3083041.2 3276628.4 4356647.5 4585466.5 6956571.5 5024459.3 3440487.4 7102614.4 6686470.3 3031402.3 5354809.7 3605912.9 2915022 4095645.6 3742382.1 5390182.2 4321012.4 4691382.1 6039472.3 4347996.2 5553015.1 4352249.3 3443969.9 2340387.8 5611228.7 6670884 2649894.1 6515129.5 2906410.8 5478485 5801343 2241565.4 3929209.5 4540825.4 3311592 2400805.4 4289112 4724662.5 2901824 4275582.4 5840122.4 7006648.7 4754256.4 4248891.3 958993.6 6778901.9 3651719.1 3567872.4 5743409.8 5111518.1 1780359.6 4848780 3178149.7 2874331.8 5187589.7 1924381.6 2911852.4 5450335 6845591.3 3490018.2 7294095.4 4600586.4 4037521.9 6667232.3 4758385.2 7044343.5 2331198 4244904.7 3209370 3198289 2668243.1 8452530.3 4655417.7 5377031.3 5575982.6 4535631 7100171.4 4423346.4 4010597 2800609.8 5310690.3 3658135.2 1733361.5 3371067.5 4009170.9 5134323.1 5913344.6 4858186.1 5025701.6 4804856.2 4832513 5235885.4 4998496.8 4192316.8 4016780.8 187.1264_237.6 C08710;C09888 Spirasine I;Megastachine M+H+NH4;M+ACN+2H Multiple NA;NA 187.1264 237.6 4;4 187.1442_31.7 5171583.1 1218722 829930.8 1065713 1101402.4 0 393980.4 2431134.6 235206.6 0 916019.4 2242561.8 4348382.8 1059900.7 591822.9 2317954 545737.5 3693720.4 4474517.7 958062.3 2996273.4 1010808.7 532911.6 2208810.2 1859013.8 1143731 7292645.7 1349071.4 140972 0 1074351 6097133.8 0 2681623.2 3825412.8 0 2795304.3 1373201.3 826941.6 1008306.2 1674066.9 2177050 722208.4 4135453.5 1274496.3 1699778.9 3518158.3 1505937.9 760254.7 1425505.1 1821709.4 0 1923304.2 2090399.2 751089.6 1031373.4 775551.4 622486.9 2159744 1176235.7 3053904.3 3881827 1721196.8 0 1214956.7 6605899.8 2669488.8 1005968.3 1952187.6 1287090.2 1727158.3 772814.5 1196950.4 0 1417502 2038764.3 870762.7 2320757.6 1490869.1 945394.6 1050920.5 4249094 0 546606.4 1683182.2 1335858.8 1526736.8 490037.8 1039378.9 9115086.6 2119582.1 901667.4 1124686.3 62426 945168.4 1646034.4 0 2477344.2 2356969.6 1838007.7 1638858.1 4414226.4 2061588 1625324 1345383.4 1206766.2 2563053.2 644379.2 451341.7 671239.8 644841.1 4841601 996695 8172343.4 0 1264340.5 1446971.2 1827091 1006804.4 1212469.7 1926218.3 1696446.2 1860823.8 1679890.9 1299323.6 968314.9 3479491.7 1301827.7 0 845343 918274 1901626.8 1430803.2 973651.6 346056.9 1145494.7 2135572.4 337555.8 7928616.7 3077525.8 821767.5 1171920 1901122.3 3037535.2 1171965.2 1955203.7 2404807.4 4026293.7 0 5714536 1807950.4 1035152.7 2245938.5 1725116.7 0 2409081.7 3064105.5 2698420.6 1253812 1578720.6 1742935.5 2518624 1438126.6 788152.5 0 0 1812829.5 1571081.6 1147776.3 11195840.1 790030.3 3520692.9 3220800.3 961035.7 1216646.6 1932403.4 1668476.6 960343.6 2190290.9 929435.7 1317504.3 650974.5 1265190.2 1421183.3 2874619.8 1452721.5 1841877.8 4080021.7 1101028.6 511464.4 1673760 3720841.2 2249282.2 832655.3 1520233.4 0 1410948.9 3080664.2 2063990.8 1784191.4 1773303.8 4284899.8 1017599.5 5081100 2830215.2 425399.4 3946390.3 879392.9 1046024.2 1875459.9 2796073.8 0 3942624.4 4052661.1 7146478.1 768678.6 1020863.6 1782900.2 514491 2624152 829632.9 1967017.9 1733871.5 966287.3 7117884.3 1258737.2 1043657.9 1593555.5 298307.3 2645737.5 685707.9 4431262.9 2163722.3 794865.4 1105414.9 1374299 1616305.1 557457.4 1121801.5 996719.6 1069772.4 1135349.3 301337.3 495281.3 1556415.7 1480206.7 1348549.8 187.1442_31.7 C07546 Succinylcholine;Suxamethonium M+2ACN+2H Unique InChIKey=AXOIZCJOOAYSMI-UHFFFAOYSA-N 187.1442 31.7 4 187.1482_26 4160744.9 2493594.2 0 7938440.9 2418200.5 2544971.7 1999845.8 2529287.6 2588454.2 2393746.5 10431077.9 2115203 1423933.1 1232757.1 2092555 1936133.9 1639202 3084897 5145721.3 2223464.7 1900445.1 2720835.2 1448780 4725401.3 1907156.1 0 801104.2 3583934.7 2491742.4 9865529.5 2236576.3 2740964.5 5447066.2 2756660.2 3653978.6 5061451.5 5293402.3 2249334.2 2402024.6 2750326.8 2104515.4 2626856 3639852.1 1967336.6 2953035.2 2867969.9 1981886.6 1928188.2 6908586.9 0 3384640.9 2345195 2510748 0 1914705.3 3116477.4 2518746.3 2081385.6 1722308.9 2313518 2733360.7 4588837.2 3071380.9 2292778.7 2826544.7 3398594.6 2279895 2073292.6 2419760.9 1708994.9 4892977.5 2506258.4 2103319.1 2355266.6 14217043.1 3217017.8 2011177.7 2053502.4 2491975.9 3211474.1 4033427 1904035.3 2998426.6 2429058 2306735.9 2622074.7 2814213 1739937.7 2795371.1 1701053.4 2222307.5 4204877.1 2148343.8 1846328 3397803.3 3089246.9 3535094.8 0 8523395.7 4778428.9 2517359.6 12375108.4 0 1858165.5 3414566.4 3302565.7 2656958.1 2500766.7 2845469.2 2612342.6 2205036.5 3564083.5 2449635.1 2510459.4 6403615.6 1509728.6 6198193.8 5667002.4 2684537 1940130.4 1582395 7518569.1 2742461.3 0 1713865.4 3122767.7 4359213.6 2220549.2 3690888.6 1994433 1874155.8 5278166.7 3374458.2 5441064.6 1882279.8 3241289.4 2159068.8 1097310.5 2341391.7 3576194.3 2994850.8 2017707.5 2145228.9 1263972.5 2846537.1 2591579.6 188830.9 0 5177061.5 4786818.4 0 0 2891426.6 3611280.6 939797.1 1300199.9 1472360.3 1885023.5 952182.2 2380900.2 1701439.7 2183983.6 4305393.9 2999350.7 8434946 2811213.3 2289904.3 3584701.7 6393402.3 1390369.5 2401418.9 1922262 2658746.6 6692694.7 0 6919930.7 6940670 1600212.7 4451468.5 2895025 3985505.8 1533887.3 2643209.1 896284.3 2535023.1 2684472.8 3233278.9 4670171.8 1558621.6 2179776 2009381.2 1684524.7 5755147.4 3774323.3 5698915.9 2127184.6 0 0 5081316.8 11267431.8 243542 0 2417857.6 4316438.3 2361070.5 2602248.7 2684522.7 1212522.7 2211775.5 4228824.9 2798504.1 2748059.8 2577465.6 1423480.2 2145253.7 2233971.9 2890380.2 3097249 1637367.1 2549116.2 2671246.3 2856901.4 0 0 3998336.9 1801034.6 7436055.9 2534250.9 3042503.9 4758591.4 3183738.2 2502311.9 1721505.3 2448015.2 1540687 3020163.7 1198107.7 3259286.9 6598562.1 2614556.6 1988283 3679253 1383778.3 7222192.6 5300491.1 4723314.2 1290229.8 187.1482_26 - - - - - 187.1482 26 4 187.5261_120.9 3320197.3 3599032.3 4614147.5 5198599.7 3441703.8 3562980.2 3340797.2 4263257.8 3859279.3 3124131.9 4006547.4 4107411.7 2230526.8 3258118.9 3968489.6 1889535.1 3895393.5 4446720.9 4610642.1 2868765.7 2546467.6 3416053.6 2490777.1 3726584.4 3632646 3466112 5884114.7 3318907.3 4359644.1 3915891 4255964.4 4655544.9 4515458.4 2939709.9 2728231.3 3220482.6 3280905.1 4790698.8 2916167.4 3332750.8 3018126.1 3119725.6 3006011.1 3572274.4 3231639.1 2570393.9 3192929.1 3583165.7 5239422.8 5582428.5 9948955.6 7652154.5 6947758 6334648.9 4299147.7 3497343 2886891.5 2832773 4186308.7 3916029.6 3081306.2 3681967.2 3807280.5 4136182.1 2499517.8 3255248.9 2536182.5 3086739.3 2747711.5 3413831.1 3859200.3 4001883.4 3088250.2 3005084.1 6203939.8 7962585 3201592.7 3232889.2 3210492 3463038.1 2886984.5 3653237.8 3619991.3 3243059.7 3954933.9 3945538 3418168.4 2890139 2607081.6 2973671.6 2622852.6 3440448.3 3846829.8 2737704 3719691.8 2841669.1 3337013.5 4298004.6 4826344.8 5622426.4 9462169.2 5280681.9 3462508.1 3822645.1 2519149.8 4018160.3 2469895.7 3100750.3 2676091.5 3667448.3 3794756.1 3199031.4 3681697.3 3650767.6 3823192.1 3390363.9 4161274.9 3930023.7 3152810.1 3693621.8 3396715.5 2724482.8 3986332.7 2302806.6 2836720.9 4754316.8 3716591.8 5026059.7 3941170 3448896.4 2720828 4673811.4 3567226.1 2808845.3 2794901 1898869.5 3089453.6 6026187.6 4337757.4 2951147.1 4415707 2552802.1 3068893.6 3090826.7 3906660.3 3613580.6 4275152 5668334.7 5288256.9 6228669.5 3067510.3 3528438.3 4978656.6 3439408.3 3559259.3 2974141.8 3888446.5 3878183.6 3767122.6 3188599.4 3022639 3333193.2 3842196 4660404.1 3500412.9 2735248.4 6491519.8 4369914.4 8741988.7 3836919.1 3629055.6 3270698.4 4171913.3 3265026.3 3862538.4 2632942.6 5056399.8 2197648.9 2824402.4 3380092.6 3536959.4 4515903.4 3854708.4 2276042.7 5647503.2 3823116.4 3530801.1 4355435.9 2752202.2 2673361.3 2802019.7 2682795.6 4300297.9 2903247.7 2637014.2 3415150.5 6152176 2921474.2 4126677.9 4749189 5207650.4 4989117.4 2889296.8 3629375.8 2478022.9 3953145.3 4732204.8 2420556.1 2556079.7 3050195.6 3226397.5 7420511.7 2327146.9 4519240.4 5414498.5 4122036.8 3392128.6 2810073.8 3310337.5 2464786.8 2040892.1 3050080.3 3587521 7890643 3801063.1 4735725.2 2291350.9 4259704.7 3660800.2 4047299.6 3403123.2 2625437.3 3036801.3 4544198.9 3563419.4 2798486.2 3285891.8 3498918.9 2395089.8 3736577.2 3859147 5820958.6 3546377.7 3823661.7 4248899.1 5350455.6 3909511.9 187.5261_120.9 - - - - - 187.5261 120.9 4 187.9578_63.5 0 7376986.4 0 0 0 0 999669.6 0 3086712.9 4935231.4 0 0 2532504.9 0 0 810901.5 0 1896598.6 0 2477206.1 0 0 947140.1 0 0 4981903.7 4634300.4 2070907.9 0 0 0 0 0 0 0 0 0 0 0 1000444.5 0 0 0 0 3716030.6 0 5569077.3 2941481.9 3523838.5 0 6275252.5 5493229.1 4808286.8 2136142.6 1435127.5 0 2206236.8 8550044.5 0 0 0 0 2497324.8 0 0 0 0 0 0 0 0 3777441.6 1999913.4 923041.1 4136159.9 2145703.4 0 0 3114266 0 0 1752497.9 5149997 2144727.6 84919.1 1977342 0 2035664.5 0 3966271.7 0 0 5746144.4 0 4410837.9 5098916.2 2063970.8 4499044.6 3390383.3 6316259.2 6132362 1874812.3 2389701 0 3395353.4 1457355.3 0 5873186.1 0 0 0 5124520.1 3182122.4 3170699.2 0 6357623.1 0 0 5291412.4 2779944.5 0 0 0 2382296.5 4703380.1 1980192.2 0 7554030.5 0 0 639904.9 3125318.2 1725396.7 4702414.3 943604.3 0 0 0 1109213.5 0 0 5161591.9 0 0 2291569.6 2697486.1 2647735.7 2552523.6 7306315.5 3372664.3 2179305.7 0 0 0 0 0 0 0 1780468.2 0 1593675.2 0 0 976067.9 0 0 4474845.5 4860714.9 0 0 1201867.9 0 3502203.3 2627167.2 1819574.8 0 0 4720456.3 1969377.2 0 0 5262422.8 2595751.6 3608772.3 3421019.8 5153029.4 3765537 3736329 1490873.6 4926480.9 2984292 0 1927151.7 11420126.7 0 3670646.1 0 0 4356334.2 5555563 1950029.9 1084378.5 0 0 1448645.3 0 2088454.9 0 4338681.2 6816815.5 3083382.4 0 1526667 4571046.7 0 3667787.6 0 3459796 7315539.1 1056986.6 1021223.9 0 3392186.3 0 0 0 0 0 3280102.1 0 1639423 7711001.2 1562837.6 0 654517.1 0 0 3339939.5 0 2539561.7 3337055.7 0 4356420.6 4424123.3 2501895.8 5682580 0 187.9578_63.5 - - - - - 187.9578 63.5 4 187.9834_96.2 3454101.2 7546641.9 0 7163337.1 0 1476695.4 1879956.2 0 562036.4 0 2905373.2 3556651.2 2407402.4 1203369.6 0 2222079.1 2587106 1325156.8 2303591.6 2509795.9 0 2970997.2 2816155.7 0 1639044.8 761335.5 0 0 0 2728957.3 2659174.2 0 2497472.8 0 814367.6 2501290.6 1504971.5 0 0 1614523.8 2038337.3 0 0 0 1768254.6 0 0 1740380.2 1333155.8 15492482.3 0 14967139.8 3959094.3 9426359.8 0 0 2575334.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 899525.1 665249.5 8062318.2 10519478.9 0 1208976.1 0 0 596397.6 789850.6 0 0 1103268.6 0 0 394595.5 3708284.7 387191.7 1378346.1 0 0 473410.7 781121.8 825022.1 0 0 2080112.1 9845734.5 4844425.1 7332177.1 4162741.4 0 655792.2 0 0 0 690040.5 1420641.3 1243920.6 720325.3 0 1053139.6 1250257.8 0 0 0 789756.2 572565.3 0 967018.2 0 1871914.2 1716053 1494931.7 2407578.2 0 0 0 3678384.9 0 0 0 978480.7 0 0 924488.5 785756.8 975076.8 1230024.4 0 864558 933197.9 0 0 8725335 13144465.4 18317142.9 5290789.7 16175441.1 0 668427.1 0 1770015.6 0 1477057.7 0 1338587.6 0 1050909.8 0 0 0 1006322.2 0 0 1099557.9 0 0 0 0 1435037.6 2036501.1 5015602.3 0 0 0 0 1419398.5 0 1261421.9 1608670.2 1981999.3 0 0 0 1501853.7 0 0 1202792.3 0 1089717.8 0 909096.9 1083163.5 0 2335801.7 0 7795115.7 3874134 2944065.5 0 1222174.5 4113711.7 0 91599 0 0 402593.5 0 456915 0 0 0 378728.3 0 0 0 2798648.2 2741012.9 0 12813225.8 10159849.5 7796623.7 3340660.3 0 0 0 0 0 0 2217381.9 220185.2 0 0 0 0 0 0 0 0 0 0 3288338.6 0 0 187.9834_96.2 C20669 2-Amino-5-chlorophenol M+2Na-H Unique NA 187.9834 96.2 4 187.9906_68.6 8507840.1 4591323.8 7682357.8 5122873.8 6863375.5 6718848.9 6327007.4 5838033.5 8196517.7 12438777.5 6353244.2 7933333.4 7007754.1 5711830 7675610.4 6350251.5 9074903.1 10652410.8 6179329.6 6736739.7 13898540.2 12105002.4 6582589.2 6038457.7 7419720 7178721.3 11649452.9 5827020.6 15170536.8 4447680.6 6509782.2 12818448.3 9051529.1 9217312.8 7469953 7683526.1 7524396.2 12130703.9 9974241.4 10603667.9 23533172.7 7980348.7 8880708.5 7589468.7 8162435.9 10706993 9857351.9 6264479.6 3633269.9 12243438.2 13904541.3 4625288.6 0 0 9353537.4 6469314.7 9146642.4 10907245.2 6112609.6 7990365 8119102.8 2995934.6 12878768.3 4174348.3 6738051 8004392.8 8009405.6 8030166.6 7765257.9 8044072.8 10967453.4 10114182 9960850.1 13343938 10868240.3 5212819.9 7256724.2 7699312.7 8281427 11387758.4 8016576.3 7529014.7 17566839.7 4622450.5 8379758.3 11833174.7 8773858.3 5057615 10681298.8 7394729.6 7932505.2 7295360 10553087.8 17103586.5 5073810.5 20982772.6 6977441.5 6729897.4 7703305.3 6940920.8 7116325.6 13676860.2 7443581.1 4385382.8 16866249.8 9802042 11922174.3 10417607.9 5879382.2 8750423.2 8311152.5 11202488 6489120.3 14833366.5 5794014.9 9049430.4 10656451 8407735.9 7442171.6 5103453.7 6585724.7 5163483.2 11351167.7 5087253.5 8536362.9 9749772.7 0 9921618.5 7016805 10670406.1 7284094.9 6780406.6 11244762.5 10731590.7 6783728.8 6100704.4 7360406.3 2288819.2 6246042.3 9730222.6 6954935 19439434.8 8185653.5 6046258.5 14343001.9 11165291.1 4380050.4 8212613.4 5028802.3 5846645.6 6315031.6 2266048.1 4933560.7 5056389.9 5132140.8 7271997.6 6590160.9 6661306.9 7975217.7 9749297.9 8898943.9 12480547.4 4450873.1 8659050 8504402.3 10651753 6748747.7 5481974.4 15272236.2 7417168.5 6777190.3 8345083.5 6734861.6 6009735.4 6413299.3 4517857.7 9241237 10863703.1 16256513.1 13404820.4 9360656.5 9950180.6 5417114.1 10558504.3 8238030.1 10346193.6 8563883.3 10073165.7 9008190.1 9030660 10566619.2 6088437.7 6853996.6 19279516.3 12764927.4 9977599.2 15582235.2 9132739.5 8698832 5129363.3 5939275.5 0 7599656.8 5403464.4 8416118.1 6970107.4 7222972.9 8577377.4 9059079.2 6801444.8 7646491.2 10466792.7 7281032.5 6704717.5 7828151.5 8265879.2 7952144.9 9477166.1 9323201.5 7394392.9 7131912.1 8538307.4 10547257.6 0 6290337.8 7706009.9 6314143.1 0 5896869.4 16008705.3 13586557.5 13654105.4 14325955.1 6628836.7 3971426.4 18861872.5 8414511.4 13757968.6 14966330.7 7129352.5 8350021.1 6957541.5 13941716.6 11587778 15553809.6 8523695.3 16920841.7 187.9906_68.6 - - - - - 187.9906 68.6 4 188.0006_24.6 3340781.6 0 0 0 1570952.8 0 1564373.6 1624529.4 975508.2 0 0 0 0 843575.5 0 927240.8 531095.2 0 760393 1736421.2 0 0 818810.4 0 570989.4 0 0 874343.3 0 0 1030816.8 0 472592 0 0 0 543287.5 0 0 0 0 0 0 0 486178.2 0 0 0 0 0 0 2898205.9 0 0 2402441.3 0 845931.1 0 506827.1 0 0 1732784.3 0 0 0 0 0 0 1309279.2 720406.1 0 0 534715.6 0 0 0 1017820.6 0 0 0 0 0 0 935216.2 0 0 0 534706 0 1390608 512714.9 0 1024714.5 1118001.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1597112.5 0 0 0 0 863149.5 0 0 584145.1 465782.7 0 0 0 0 0 0 0 0 0 0 633522.2 1318517 0 0 0 1434042.6 684094.7 0 314362 585400.4 0 0 0 0 0 0 0 0 0 0 0 0 0 1446383.3 579971.5 1954693.2 0 0 0 0 0 0 0 0 984703.7 0 0 0 0 0 0 759902 0 547489.6 0 0 0 0 0 0 0 0 0 0 0 0 0 1754429.9 0 0 0 0 778611.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 419792.4 0 0 0 0 0 0 0 0 0 0 0 1382181.2 1357702.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1008662.8 0 0 0 0 0 0 0 0 0 0 0 0 188.0006_24.6 C00593;C19029;C19398 Sulfoacetaldehyde;2-Sulfoacetaldehyde;Fenazaflor;Tarzol;trans-14-Dichlorobutene;trans-14-Dichloro-2-butene M+ACN+Na;M+2H;M+ACN+Na Multiple NA;NA;NA 188.0006 24.6 4;4;4 188.0143_42.7 0 0 0 0 0 0 2008788.8 0 7289140.9 0 0 0 0 3447754.5 0 1589920.4 0 0 0 3775824.1 0 0 2137996.3 0 2131451.4 0 0 0 0 0 0 0 3064213.7 0 0 0 2052960.6 0 0 0 0 0 3616360 0 0 0 0 6591867.9 0 0 0 0 0 0 0 0 0 0 2600270.7 0 0 1598145.3 0 0 0 0 0 0 5104226.5 0 0 0 0 6021915.6 0 0 1497960.5 0 0 0 0 0 0 1572728.7 0 0 0 0 0 2936681.6 1973451.1 0 3438054.7 1470249.2 4344813.7 0 0 0 0 0 0 0 0 0 0 0 0 1275986 0 5809592.4 4324970.3 0 0 0 3977481 0 4439705.5 0 3672894.5 0 0 0 0 0 0 0 0 0 0 0 2708817.3 2437163.5 0 0 1607518.6 0 0 0 929163.6 0 0 0 0 0 0 0 0 0 0 0 0 0 3542727.6 0 0 2963829.9 0 0 0 0 0 0 0 4121031.4 0 0 0 0 0 0 4270279.1 0 0 1049842.7 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 2833624.8 0 0 7831797.1 0 0 0 0 0 0 2586789 0 0 2231501.4 2938107.8 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 0 188.0143_42.7 C11009;C13738 Chlorbromuron;5-Tetrazolyl-glycine;Tet-glycine M+2ACN+2H;M+2Na-H Multiple NA;NA 188.0143 42.7 4;4 188.024_51.4 0 0 2248559.7 2926635.8 0 4628009.3 6825788.1 8271286.1 3392634.1 0 6808968.1 3173741 4634154.4 4009286.4 8778515.4 3494675.5 3660330 5292947.9 3306398.3 10634946.1 0 0 4880521.3 7178843.4 4790841.7 4893042.2 2400633.6 4442583.6 0 5344249.5 4432034.6 0 0 3067145 0 0 3081782.8 0 8801371.2 6261138.9 0 2842715.6 6647657.8 3676991.1 2979036.3 0 0 6706652.6 2065846 0 0 0 0 0 7243743.6 5030392.1 5016872.8 5252572.7 2827330.4 0 8223899.3 2392966.1 0 0 4510402 0 8815554.6 2952676.6 0 0 4141430.4 0 0 5518541.9 0 3662932.7 6422096.6 0 8524987.9 10022060.5 5909905.2 0 0 1951419.1 5089102.3 0 0 2452068.4 0 3026463.1 3340680.2 0 4317724.1 3910031.1 2600568.1 5030878.9 0 0 0 3134697.5 0 0 1288016.2 0 4570083.5 0 6844253.4 4801923.4 0 6002872.6 6984593.8 4196121 9107894.7 7373905.2 2857049.3 5716381.7 2688466.7 2742783.4 5587587.7 3804663.5 7284987.2 3389168.7 3977735.2 0 0 6880662 3134827.9 5836669.9 2186085.7 3894883.9 4771001.4 4317911.5 8729095.2 3887903 4102852.2 2467618.2 7817232.4 0 4462869.7 2321525.3 9668709.7 6419731.3 4936875.5 7521226.2 6090745.5 3118771.7 2789206.3 0 6545929.9 0 0 1505718.8 3639421.7 2869155.2 4264299.3 4196879.6 3924956.9 6913767.2 5398071.1 0 6638072.1 6943547.2 0 6436830.9 4133049.5 0 0 6511453.5 4083589 0 4623671.1 0 6502914.8 2126979.3 1738934.6 0 0 7969621.9 4513262.6 3127947.6 0 0 8125588.2 3597989.5 5416569.4 12108828.3 4581630.7 8514001.3 6521168 4314086.1 0 0 0 5066275.4 0 4648281.7 3790996.9 0 3787111 0 1953470.4 0 0 6463063.9 3747301.8 0 2790731.2 10315596.8 0 2914656.7 8869117.9 0 0 5407116.2 0 0 5526579.3 3687322.2 5196851.8 5895363.1 4442307.2 3886452.5 0 0 0 0 0 0 0 6790412.1 0 0 0 4238199.5 0 0 0 7655041.9 0 5806325.4 4317452.6 0 0 1358592.2 0 0 0 188.024_51.4 C02543;C02914;C11499;C11537;C16069;C17205 Glycerone sulfate;Dihydroxyacetone sulfate;(S)-2-O-Sulfolactate;(S)-3-Sulfolactate;(2S)-3-Sulfolactate;(2R)-3-Sulfolactate;(R)-3-Sulfolactate;3-Sulfolactate;(R)-2-O-Sulfolactate M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4 Multiple NA;NA;InChIKey=CQQGIWJSICOUON-RUOZJJLTNA-N;NA;NA;NA 188.024 51.4 4;4;4;4;4;4 188.0352_82.1 0 3364529.3 2474558.5 3020000 0 0 2841462.8 0 2387192.9 0 13366004.9 0 2829369.9 2070394.5 0 2109682.1 2266389.5 0 3910458.6 4146850.7 0 0 2037192.5 6545223.3 3415251.9 2640939.5 0 3076568.4 0 13648032.5 3225565.7 0 6126870 2961066.3 5528374.5 5707559.4 6334052.1 4621194.5 0 0 0 4310766.8 4802948.8 3040188.7 2528763 0 3043112.7 2744976.4 2604257.7 0 2637138.2 1718635.9 0 0 0 3532312.1 1641762.6 0 1779559.4 0 3888763 13238322.1 2513115.5 1649326.9 3385989.2 2332858.3 4851747.8 0 3600269.6 4128549.2 8587184.2 0 3208850.7 7715803.5 0 1580526.3 2280248.9 5332968.7 2364151.9 3750426.2 5170960.3 2619081.4 6185953.1 1870524.7 8709669.7 5316347.1 5247651.2 2910494.3 0 0 5221522 0 1808733.9 7320352.9 3309237.1 4893346 0 0 0 2493367 2010664.8 2204062 1888729.3 3682127.3 3335236.6 1688698.3 3474173.5 3690474.5 3739464.1 4126959.7 6076538.7 3012510.7 7985948.8 2762481.2 10383894.5 6045792.5 6081855.2 5234413.3 5165657.2 6048475.6 2410833.3 6880806.4 6989631.9 0 4865947 3110891.9 16449282.4 3819168.9 6673849.7 3024324 2827331 5103485.1 4954176 4822456.7 2691648.3 5458806.7 2983754.9 0 5192790.2 2901568.1 2078135.4 9854908.8 1965420.6 2137157.5 2360134.1 7038109.7 2545441.3 0 3532071.9 4070626.2 3005923.8 0 363196.1 6196318.8 3307358.5 3050985 3744563.5 0 0 0 4950683.7 4767841 0 3427519 9957201 6053471.4 0 4012905.1 10695124.3 2292315.6 3535416.4 1449575.7 6357935.8 1059240.4 0 4186645.4 7698738.9 4930805.2 3237467.6 6031912.2 3268578.1 0 3771414.8 3074758.3 3407393.6 3480299 3972782.7 0 5908636.3 7299713.3 7518911.3 2083677.6 1896457.2 3631064.6 6429478.3 6915475.2 3258797 747036.2 152240.8 1487395.4 957734.8 0 2005029.1 2331055.5 3525231.3 0 3778817 3099133.2 3767728.5 8012227.1 4194922 5034302 0 4377479 2500264.9 4036272.5 4800190 7019818.7 3954489.6 5241016.8 2141502.1 6368544.2 1435495.7 0 3430434.5 3037637.4 10217175.7 1943675.9 3883074 3770011 8997657.3 0 4955473.6 4553954.8 13693779 4044394.3 2192888.9 3513624 7421874 3853506.4 3901057.5 8457185.4 2578893.6 1547695.9 885092.8 0 0 188.0352_82.1 C02989;C15998;C15999 L-Methionine S-oxide;L-Methionine (R)-S-oxide;L-Methionine (S)-S-oxide M+Na;M+Na;M+Na Multiple NA;NA;NA 188.0352 82.1 2;2;2 188.0545_46 0 0 0 0 3737957.4 4702988 3383431.2 0 5217405.2 0 0 0 0 0 0 2257035.1 2516943.8 0 3322488.5 2751562.7 0 9647714.5 694525.4 0 3484766.2 0 0 0 0 2457003 0 4279069.4 0 0 0 0 6856973.8 0 0 0 0 0 7096720.7 0 0 0 0 0 0 0 0 0 0 0 9128358.6 0 2978061.3 0 0 0 0 0 2464585.6 0 0 0 0 0 0 0 0 0 0 0 0 0 2069730.4 0 2951227.4 6286923.4 0 0 0 2540076.9 5897336.4 0 0 2071915.9 0 0 4840164.8 0 2839997.1 2727348.4 0 0 3915743 0 0 0 0 0 0 0 0 0 0 2963626.9 7076977.8 13382351.4 3578631.3 0 0 0 3426403 0 0 3177773.2 0 0 0 0 4386636.1 0 0 0 0 3173303 0 0 0 0 0 0 4640067 2504126.8 5122734.6 0 4840810.8 0 0 0 0 3593298.8 0 0 0 0 0 8820888.4 0 0 2987396 0 0 2140856.7 2737851.4 8764402.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5182172.7 0 0 0 0 1910455 0 0 0 0 4627327 0 5363664.9 4004267.1 0 0 2755597.9 0 0 6103437 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1197290.9 0 0 0 0 0 0 3159193.7 0 0 2969870.9 3666246.9 0 0 0 5765794.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3445086.3 5396417.2 6857083.9 0 0 0 0 188.0545_46 C01215;C20258 2-(Acetamidomethylene)succinate;(2S4S)-4-Hydroxy-2345-tetrahydrodipicolinate;(2S4S)-4-Hydroxy-2345-tetrahydropyridine-26-dicarboxylate;HTPA M+H;M+H Multiple NA;NA 188.0545 46 3;3 188.0707_46.4 639264263 778006516.3 776481002.3 814634618.4 1331745966 1214690000 1207173897 1385142950 1206502917 996931653.3 1243991693 1086155083 1263601506 1342720850 1265301374 1188350611 1172500909 1677054448 1431476071 1270555232 872176434.6 1284993334 1098883069 1291867995 1169580958 832069564.4 809147597.6 1157014652 1295705367 1227120629 1396292805 1419245494 944751802.6 831349434.7 2044486208 873852654.7 1400136604 1106359221 1605310191 1561972273 1012805437 1162307625 1236232858 1180427436 1099861632 1294079575 1285783080 1313624813 750297455.9 731794211.9 939499439.4 837210123.4 846967139.7 847495307.9 1288247746 1098909276 1172569699 1286661095 1212107603 1280672603 1560338938 1801522642 1011322259 1284489688 1489324893 1458777517 1351124173 1027517140 1245309899 1331332179 1822451646 1128409770 897146961.9 1358401989 820358397.6 817494888.2 984225556.7 1076228812 1091678725 1477953968 911924561.6 1370366860 1286485389 861192112.1 1288116360 1392463579 1249837412 953322432.8 1455336315 979822978.1 1584830360 948475978.7 1287846489 1277551062 1094054631 1074050723 988436368.7 724471888.5 722837184.6 884722844.1 856747899.6 806625568.8 777102739.4 1024088261 931358637.6 950870758.3 1832733092 1239457879 1056111144 1399082751 1387803620 1174656305 1457479834 1266989875 1190054641 1007762069 1212897806 1273613872 1181757127 1121300397 1336650250 1512538320 1555037987 826892940.3 1225468553 1052440468 1453669082 1350504344 1123321106 1306972665 1203415788 1092624217 1706207199 1604970517 1190708915 915813120.5 1562622323 219391540 1134642398 1119119492 1409577558 1206099720 1371757125 1215662107 1310009863 1217679702 1015788840 945976168 1083562970 814958392.7 1060542725 506814777.9 1092825255 1108619913 970509574.4 1425851786 1135013380 1232529392 1113672568 1503478676 1238900854 1653127788 1102913394 1046242265 1702976681 1477138952 851998080.8 1047923595 1030686446 1140714927 1026967409 1208590504 1175838799 953374886.7 601414665.1 1420792232 1153647977 1535632947 1076178112 1369639572 1136669798 1165154791 1166216235 1192355772 1671694122 1378542037 1433316310 1230427665 1146057086 1564049844 1338232524 1155908614 1355747821 1869996434 1266122269 1202300439 1048797056 668625932.2 906681933.6 922237374.9 892015137.5 854689073.7 1474788917 1160746731 1225133749 1660785225 1074406089 1369696213 1280046706 857204085.1 1004010231 1034808177 1217849979 1686707367 1365452948 1224994295 1237085674 1009549127 864845496 1260139024 1229935116 1147071624 901400462.3 879030637.8 1175669622 1579204218 1407820280 1323159773 1070934240 1341849463 1026540728 1201558604 901219701.5 1120793952 410279335.1 1166316251 1049549233 1511450649 945499601 1348369372 1373416272 1830851459 1327142486 830433480.2 794392016.7 981153578.6 931359207 188.0707_46.4 C06559 Deethylatrazine M+H Unique InChIKey=DFWFIQKMSFGDCQ-UHFFFAOYSA-N 188.0707 46.4 2 188.1179_45.9 0 4703809.8 0 0 0 0 2645713.7 2678532.1 3417966.5 0 2062290.3 0 0 2660039.5 0 2396201.1 2320037.7 0 2662318 2391507.2 0 0 2042248.7 0 2220508.6 0 0 0 0 2030659.2 2278103.6 0 0 0 0 0 2537327 0 0 2537023.2 0 0 0 0 0 2617402.8 0 2259941.9 0 0 0 0 2778677.3 0 0 0 2409907.2 2145650.6 2193642.1 0 0 3341541.4 0 0 0 0 0 0 0 0 0 0 0 0 0 1708179.8 1780196.4 0 0 0 0 0 0 1450103.8 2268239.4 0 0 1781942.3 0 0 3098036 0 0 2747516.2 0 2356503.6 0 0 0 2733135.1 1725544.6 0 1616340.7 0 0 0 0 3071791.7 0 3843720.2 3393169.4 0 0 2963427.6 2910587.2 0 2806814.7 2720544.3 2670397.7 0 0 0 0 0 0 0 0 3021670.4 0 0 2503632.2 0 0 0 2438368.1 0 0 0 2153197.3 0 0 0 3607873 2904176.6 0 0 0 0 2170283.3 0 0 0 2313008.6 2660862.8 1764859.6 3383942.3 2361402.1 0 0 0 0 0 0 0 0 0 0 0 0 0 1836915.4 0 2902975.9 2204641.9 0 0 0 0 2257168.9 0 0 0 0 0 0 0 3316293.4 0 0 3596400.7 0 0 0 0 0 0 0 0 0 2534355.4 1527562 0 0 0 0 0 2097070.6 2403233.1 0 0 0 0 0 3564365.3 0 0 3055525.6 0 0 2998763.5 2889567 0 0 0 0 0 0 0 0 0 0 0 0 2042072.1 0 0 0 0 0 0 0 0 0 1367460.4 0 0 2764763.7 188.1179_45.9 C03114;C10160;C14166 Dimethylbenzimidazole;56-Dimethylbenzimidazole;Myosmine;alpha-Eucaine M+ACN+H;M+ACN+H;M+ACN+2H Multiple InChIKey=LJUQGASMPRMWIW-UHFFFAOYSA-N;InChIKey=DPNGWXJMIILTBS-UHFFFAOYSA-N;NA 188.1179 45.9 4;4;4 188.1282_43.1 17875285.1 18596828.1 8226408.3 12187410.9 0 9888698.5 10143479.1 12924334.4 7801975.3 4777724.5 3889912.8 1114936.7 4411653.9 8370624.4 7198615.1 4349970.3 8118910.2 10652131.6 5591604.2 10947641.5 17261745.5 4895986.4 9320226.4 0 6590808.3 10924930.7 10287014.6 8577846.9 5614572.2 8576061.6 9115681.5 15068165.5 8532790.3 799699.9 3877983 7160215 3373296.4 0 7185763 4902697.2 5848015.5 2483285.6 8008838 9630960.8 4454746.8 8925526.5 11772843.2 7600389.2 8921167.1 9333085 14058094.4 20004165.2 12700367.7 8711753.7 7576966.9 8431243.3 9179690.6 11597998.7 7030876.3 8581364.5 2070934.6 11834131.8 8999084.3 6563356.7 3430788.5 16810271.3 9103698.6 13259236.6 8410188.6 8357739.9 10194787.6 4797238.1 10795803.5 6473681.6 10354216.9 8590161.4 751592.1 2511677.7 8932498.4 8056906.3 4927965.3 13133177 3966779 8216669.7 2865252.4 8184836.5 2987992.1 4668093.7 9985862.9 10948610.6 9326459.6 1276320.2 9600220.8 2650877.8 10837205.4 7045874.2 7659020.6 8785625.4 7732326.9 13539675.7 12390667.3 8792947.2 8147516.1 8281982.3 12896540.9 8599664.9 7458468.7 9111973.4 5652383.6 6885838.2 7794505.6 9161992.9 7301363.3 22374958.6 9199481.3 6767701.9 28958543.8 6353786.8 8229886.8 7718382.4 2769209 7538737.9 6616571.8 7535623.5 9578088.9 10351073.8 0 4911325.8 8328394.2 7584613.5 7951741 7022343.6 11215906.9 7416728.6 6658959.7 7047010.3 0 5824332.7 6619213.2 3871875.9 8839631.6 6200776.1 4260418.5 7058036.1 7687987.6 8494785.3 7802871.3 8378828.4 14224004.9 21172383.4 10610783.8 7231294.2 16391640.1 6022845.5 3035820.5 4841425.8 11970295.9 12889404.6 14409881.3 0 5163846.3 8718563.9 4712496.6 12046584.9 9541551.8 0 8822375.2 6699920 3591551 5093298 5474234.3 7021575.1 8138356.2 10401202.1 7538358.1 6616229.5 2667060.7 0 6779464.1 5352761.2 15863379.3 3709161 7140006 8853848.3 9020965.9 15809427.3 6074123.6 13270300.5 4634831.8 6376690.1 0 10609701 10316473 8442584.7 7646624.4 4324816.8 0 5108316.9 12823106.8 14641320.8 7551734.7 7439102.7 7533927.3 4529495.1 14672128.8 5763076.9 9485442.3 6355824 10915633 4770461.3 0 0 7033225 8306487.5 11549028.9 5421181.6 10542242.9 5432714.5 6248173.1 18724493.8 10629266.7 13033662.3 9935338.6 0 14902549.9 13714279.2 0 0 8316068.5 0 5570517.1 7308752.1 5564319.7 6363268.1 8244525.4 0 4599728.4 11623600 5207505.3 3954895.4 9766775 7623994.8 9057291.8 8481403.4 7742967.8 10332510.7 13530460.2 188.1282_43.1 C01092;C12029 8-Amino-7-oxononanoate;8-Amino-7-oxononanoic acid;7-Keto-8-aminopelargonic acid;KAPA;(E)-2-Butenyl-4-methyl-threonine;2-Butenyl-4-methylthreonine M+H;M+H Multiple InChIKey=GUAHPAJOXVYFON-UHFFFAOYSA-N;NA 188.1282 43.1 3;3 188.1393_73.3 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 331208 1156530 0 289916.6 0 287588.3 0 0 1351408.8 0 0 0 272978.7 0 0 0 540488.2 0 0 0 390852.3 1660468.2 0 0 555197.3 0 2578261.3 0 0 0 0 0 199036.8 0 0 0 0 0 0 220528 0 0 0 244270.7 524129.1 335293.4 0 452725.5 673811.4 0 0 772446.7 0 1372177 182952.5 0 0 0 148766.2 518871.8 1009315.5 0 0 0 97171 1103262.2 0 0 358539.1 40342.2 0 0 315421.9 47015.4 1365920.1 0 0 315719.5 551959.7 0 261789.4 288257.9 0 0 1960278.9 0 0 2492702.4 0 0 0 0 0 582131.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1170072.5 376652.1 0 0 0 501112.7 0 2725567.2 390717.1 331765.4 0 0 0 0 0 635415.1 0 605974.3 0 0 0 0 0 0 414955.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214732.9 0 0 0 386441.3 0 615408.4 274581.7 0 0 1186873.3 0 0 0 0 439741.7 0 0 374020.7 415894.6 0 433827.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.1393_73.3 C01888;C01995;C03134;C05665 Aminoacetone;1-Amino-2-propanone;Acetone oxime;Acetoxime;NN-Dimethylformamide;NN-Dimethylmethanamide;DMF;3-Aminopropanal;beta-Aminopropion aldehyde 2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H Multiple InChIKey=BCDGQXUMWHRQCB-UHFFFAOYSA-N;NA;InChIKey=ZMXDDKWLCZADIW-UHFFFAOYSA-N;InChIKey=PCXDJQZLDDHMGX-UHFFFAOYSA-N 188.1393 73.3 4;4;4;4 188.1645_22.2 0 0 0 0 0 0 8047854.6 0 0 3164209.3 3639814.9 0 0 0 3609487.4 5934111.4 0 0 0 0 10604893.2 10148902.6 6301637.9 0 1926394.4 0 0 0 10614964.9 4677303 0 0 0 10382787.7 0 0 0 0 0 0 0 0 3375790.4 0 2589141.1 0 7381099.1 0 0 0 0 0 0 0 842441 0 0 0 766911.1 1158104 764605.8 6438555.9 1550884.5 741810.7 853457.9 13756676.9 8237651.4 11850814.5 723023.8 1140256.3 6890139.2 827571.2 824622 810582.9 0 0 803917.5 804928.4 0 5209026.3 0 4013007.3 798625.7 0 0 7436374.6 0 835105.6 776677.4 0 0 753974.3 0 1121994.8 0 0 812257.8 0 0 0 0 0 0 0 3714074.7 2724873.9 3258921.3 0 0 3558549.5 3501966.3 0 5940079.7 0 0 7009872.8 0 0 0 10541210.4 0 0 0 0 0 9159910.4 0 0 0 4551317.6 1495167.5 0 0 0 1797812.2 0 0 0 9304315.2 0 0 7678043.2 785221 0 0 8485284.4 0 0 0 0 0 0 0 0 562514.7 0 0 0 0 0 3740522.8 0 539844.6 0 0 12964807.1 0 0 523274.6 0 0 0 3820461.5 0 0 0 1490745.2 0 596610.9 1572937.8 0 12515472.9 0 0 0 0 0 0 532448.8 0 0 0 0 708458.6 0 0 0 0 0 0 0 0 12200447.3 0 0 13958080.2 0 445907.2 0 420007.7 11252069.8 11649342.5 2744840.5 0 2040167.8 2026701.3 0 6002622.9 1353321.8 0 0 0 0 0 0 0 2242588.4 2371385.4 0 412558.1 6242121.6 0 1603287.5 0 422249.6 2235857.2 2245157.6 0 460377.3 0 0 0 0 0 0 0 0 188.1645_22.2 C12889 n-Decanohydroxamic acid;Decanohydroxamic acid M+H Unique NA 188.1645 22.2 3 188.1758_67.2 10646429.6 13508588.1 7455778.4 7644153.2 11165876.4 10944333.4 14133683.8 9458981.6 16555391.4 13935621.4 16319762.6 10105727.5 10827580.1 12490316 13740883.7 11605906.5 11892539 15375176.5 26433863.8 11324712.6 13273357.7 20974488 15514198.7 10614603.4 13827785.4 8723871.7 9573807.8 23909836.1 17002012.3 17296656.8 10119174.7 11822707.7 13035243.8 16327802.6 19399654 11191557 6645551.8 9267399.9 11939101.8 11385724.9 12822542.4 11181913.7 11121903.6 9871739.9 18819072 14565113.1 10756003.1 11772386.3 7604246.7 10591442.6 7743140.9 10944699 11694800.6 12273325.2 14522487.5 9412398.4 9944929.3 12825157.6 16169518.5 9576083.7 9793434.1 15841867.8 11656396.8 14315178.6 13476891.4 22307362.3 13766223.7 16063817.5 20056672.8 12748070.9 9980509.9 9754003 13047732.5 23076962.8 19237505.3 14183326.8 7710837.9 19621261.2 15017029.5 13036126.2 11788222.3 19068192.8 20293838.7 8903414.3 15205360.2 10503328.2 13866346 17561138.3 17929964.1 8246987.8 11004149.2 15012878.8 12089148.4 16087815.5 10310788.9 7166534.6 11939686.1 8396226.6 8129820.4 6555510.8 7308607.8 8135965.5 9652693.6 11986306.4 24218946.8 7604492.8 10756201.5 11610839 18313151.2 21213836.3 17922446.2 14371721 13608067.1 18321706.1 17602427.3 14206930.2 11659070.7 8305960.4 7516422.3 14480594.1 13114320.4 13338994.4 8624450.9 4363955.4 14974740.3 8355312.4 15820014.8 15353247 12612023.9 12584408.5 14576541.5 16623132.5 12467543.2 12781311.9 9965339.6 12049952.3 8206306.5 9641307.6 13891681.7 12003957.3 9156092.7 17062360.4 13636411.7 13398394 10371886.4 13785039.8 15668844.6 10976147.6 16011422 15680724.2 15688265.9 6214650.8 14160505.8 10013887.8 13507067 6637667.5 9002985.4 14964383.9 14536578.6 14635302.2 12419467.3 11899422.8 10439179.5 8464833.9 14156526.1 25862400.3 12851535.9 9910528.7 10287850.2 13708600.8 13324036.3 12579351.5 11915192.7 17535374.3 5072672.9 17608478.4 12387088 14931049.5 18544924.3 19389280.5 17535868.6 16102286.8 11765086.1 11058555.5 19779981.9 11738305.8 13210328.3 13937400 14120736.9 8030138.7 7444867.2 11314560.8 12049320.8 20083941.9 12380409.8 15871440.8 0 6532762.2 7817977.6 9476629.7 13462451.4 9116846.6 23360481.2 18822281 11894030.1 16284970.4 18062666.7 13785202.3 14108541.5 12809821.1 18287701.4 19133864.5 18017293.3 16141476.2 20657706.4 15635184.6 12209117.7 17199962.6 13197206.8 10604653 12281371.2 20118508.8 14613794.9 0 7929238 11692161.4 17039642.7 13709895.9 11138867.1 10619428.5 15290214 15799394.5 8662657.1 8946679 12607983.1 9860715.7 13766825.9 12328003.1 11144226.7 10362766.3 7532777.8 12634963.5 8368580.8 6981066.4 6797041 4998582.2 9210473.8 188.1758_67.2 C00612;C01029 N1-Acetylspermidine;N8-Acetylspermidine M+H;M+H Multiple InChIKey=MQTAVJHICJWXBR-UHFFFAOYSA-N;InChIKey=FONIWJIDLJEJTL-UHFFFAOYSA-N 188.1758 67.2 3;3 188.5685_105.3 1186238.1 529361.9 841254.4 729615.1 913793.3 493247.7 717530 600523.6 2817380.1 2288753.1 588895.7 388206.9 445969 709775.9 572263.5 0 909112.5 956958.2 371138.3 496714.4 479075.9 1331472.9 0 0 367828.9 428908.8 944175.8 0 504316.3 614899.1 349445.3 882230.9 1571069.1 325997 832271.9 559941.2 239190.7 0 382903 737524.7 488282.7 0 367469.5 717502.8 742283.1 821511.2 988512.2 796421.2 512691.6 558451.7 1813412.9 0 0 0 683606.4 721384.4 607873.9 458111.1 530546.2 391271 734856.1 491971.1 900245.8 511616.5 1215703 1284650.4 480136.3 522262 1154582.5 1645340.2 604527.9 387875.1 481900.6 941599 0 0 778494.3 1565778.8 966707.2 1035259 797423.5 1910203.3 2435349.8 745454 643748.6 465219.5 423623.9 702938 680795.5 41386.8 554310.5 420316.1 702965 316668.8 332593.7 689900.1 607137 0 0 0 0 0 0 694910.6 848578.6 463287.1 947850.1 501723.4 526768.4 942439.7 1079760.2 1145188.8 934750.9 986104.8 1005544.9 562370.3 523526 322762.5 479035.5 309772.5 375365.6 280785.6 817687.2 700841 849376.2 473222.6 1850239.1 596905.1 359983.8 557349.1 737072.4 442819.8 755571.2 743438 251593.7 0 353718.4 0 2668657.2 1429529.7 330603.3 558088.7 693212.8 212496.9 645546.9 1013029.3 0 0 0 0 2897399.1 0 1685474.7 0 880369.7 0 157091.9 580355.1 379580.5 364716.6 1114010.2 759069.3 1383782.2 1162622.3 451641.7 716288.9 628532.5 520696.2 0 673724 659095.1 570432.1 469387.1 1905229.5 0 562542.3 838971.3 543005.3 624805.3 969295 1060951.4 611686.7 0 513779.2 502588.3 724466.3 697854.2 348257.7 1093780.4 699815.3 671133.6 646012.8 571702.4 1113148.2 0 349449.5 0 0 0 0 0 0 778501.8 606295.2 760379.3 1028149.8 676454.6 849721.3 767830.4 842960.9 1061752.3 752752.8 3648595.9 803769.7 999386.8 988543.1 753307.8 917096.2 621412.9 827164.3 945396.3 785396.7 0 0 1287274.1 690266.1 574529.7 762207.4 627692.5 717272.6 582820.1 425902.6 391365.4 501876.1 0 399833 397112.8 769605.7 403765 569393 408418 0 528631.6 385015.6 899164.8 446139.9 444747.5 188.5685_105.3 C01134;C05551;C11305 Pantetheine 4-phosphate;4-Phosphopantetheine;Phosphopantetheine;D-Pantetheine 4-phosphate;Penicillin G;Benzylpenicillin;Triphenyltetrazolium chloride;235-Triphenyltetrazolium chloride M+H+NH4;M+ACN+2H;M+ACN+2H Multiple InChIKey=JDMUPRLRUUMCTL-UHFFFAOYSA-N;InChIKey=JGSARLDLIJGVTE-MBNYWOFBSA-N;NA 188.5685 105.3 4;4;4 188.8251_52.6 10894178.8 89921136.1 55688354 65999373.1 17118821.2 21780953.8 13616322.6 15753251.5 11931532.1 9856037.4 19785981 12614757.4 23732155.9 12785011.1 13491976 15957919.2 11549852.9 12901283.4 12421586.3 13048223.4 11381741 13636093.8 15530184.4 13043406.2 14623826.9 58219609.4 77233334.7 34672422.5 21390043.4 16044739.7 12750937 14508098.9 15870006.5 10558376.6 20645756.7 15404651.6 13687619.5 16484109.4 14810922.4 10477858.2 9769066.7 23831775.3 15135654.4 18175332.7 20772757.5 18810904.5 16713353.6 11261194 46172009.5 65248006.4 99140218.2 103045690.4 66112485.8 61366707 12635333.7 14469007.9 11634118.4 13108270.6 12582951.1 15882745.8 18077193.3 22902782.3 20961707.4 12304972.1 18279889.7 20270162.6 15965226.8 16686185.8 16688218.8 19309381 17728306.3 19716143.2 14106217.4 13211081.1 56734368.9 64719052.6 10559952.8 17674032.6 14790186.1 16136938.1 14356901.6 17575789 21155908.4 11620450.6 11562350.4 12741022.4 11537151.2 10154287.1 16654320.8 18886723.3 16147707.1 9617498.1 27923162.7 11146235.2 11850054.2 12423569.4 18019330.8 51273713.2 51828279.9 98120069.7 80041609.7 49923918.7 49977076 17368041.5 16225731.8 15110828.4 17408563.8 16724452.8 16645953.6 19772728.4 18828747.3 16205260.6 19266288 19564852.8 20489465.5 13185172.1 15870190.9 14615700.8 17037112.1 15025063.7 13318444.7 20147945 14883456.4 50622558.4 17223851.7 14086850.2 14004456.6 15319674.6 13599101.5 15686099.8 15501567.7 16988143 21024441.6 18491307.8 15579485.3 16890904.6 14552448.3 3503189.2 14886615.3 14859179 16713061 13553407.5 16124122.9 12195118.1 21003389.7 24415828.7 79281057 73950361.4 125061801.3 77750240.3 64724887.4 60560579.4 15708286.3 11620561.9 20560700 12298404.4 12340111.6 14255275.4 17515140.5 15075429.4 17220993 14741740 14904925.7 14276919.1 21624504.7 23527442.7 14677079.2 13926021.6 17345979.6 13028565.6 12709472.5 13933619.3 17258754.7 66071580.7 57194698.2 14586141.6 17136922.3 17223094.5 16236242.5 20326265.6 20600682.9 15654764.7 11267177.1 13794452 16582146.3 14368222.5 17469941.1 15402014.2 16382733.3 13982979.4 12269005 13486597.7 13226220.2 17484252.9 15865029.2 16221993.5 80468965 56225756 110587759.3 96081929.7 65457946 60632871.1 14733359.1 15257790.7 17329304.4 15935378.6 19677700.3 17290363.3 18100828.1 14183946.2 17835550.8 16017522 27429892.1 18466667.1 17369329.5 14847735.7 15797702.3 12968108.4 15587334 16807164.5 14660416.1 19622493 55524818.9 59205976.7 16092703.6 18521223.6 18378409.4 15810296 11900775.7 14750286.5 12038924.5 32135116.3 11767470.9 11638811.5 3565265.2 10722411.2 10757373.3 16720243.9 13991605.7 14782628.3 14633818.3 14255106.1 9954274.8 62635692.2 62077556 100041006.3 11331958.3 188.8251_52.6 - - - - - 188.8251 52.6 4 188.9785_90.4 2119003.5 1959122.5 1408277.6 1207118.4 1506044.5 1085421.6 1688153 1267785 1695099.7 2166699.7 1208351.1 2696787.1 1135853.4 1769854.9 1987440.5 1037276.3 1300599.8 1323902.3 1277489.2 1710706.1 1891868.4 1421993.5 1460724.7 1488554.4 988398.3 1045176.7 912448.5 1152478.3 1252348.6 1171535.7 1252734.3 1369016.4 1229859.6 1131104.4 750246.6 1256410.9 1280498.5 905459.4 2157634.1 1303643.7 1438368.7 1258640.5 1246858 1773317.8 870539 676271.4 983024.4 978914.5 0 1014222.6 1363883.6 0 0 0 279603.4 786508.4 1001779.8 987962.1 1058830.3 944490 1067295.4 1476748.8 1280108.6 1325768.3 1748317.3 1891268.5 1295348.1 1995415.1 1225418.3 1246864.8 1584100.6 1576090.9 1328137.5 1431653.9 858544.4 0 683035.6 920354.1 1941924.6 1647682.9 1244036.6 1240615.7 2204916.3 1108887.7 1431865 1961838.1 1416985.6 1435151.8 1257173.7 1356527.7 1235832.4 1332991.1 1300062.3 1817460.9 1651895.7 1216590.9 1273001.9 712020.1 498119.7 0 0 0 0 1229669.9 1234424.8 1770359.8 2375799.4 2058696.1 1239537 1059378.9 1380685.8 1440123.5 1207756.9 1042245.3 1689599.1 1320828.1 1217625.3 1290685.4 1186479 1534890.9 2162739.2 1213706 1199374.4 634455.9 869829.5 1145051.6 2152182.7 1265911 1311480.8 992103.9 1004145.7 1236582.7 1193936.2 1539413.3 1019510.2 1101082.9 1249471.6 2245273.2 1109514.8 1149864.9 809449.8 1270868.6 1374113 1091343 1093320.9 1247987.2 626309.5 0 0 477650.5 342341.5 806552.3 1830828.8 1407947.1 2140666.6 1634796.6 1969043.5 1439470.6 659652.5 1049645.4 751323.6 1160086.5 1207529.3 1589924.6 1134253.3 1022964.7 1948555.8 1666044.3 1572899.1 1203682.1 1791427.5 1224070.5 1299032 652642.2 882614.9 1102702.2 1345439 1297643.9 2184242.5 1624098.2 1240269.2 1274234.1 1564800 1143279.5 1460055.4 1421327 1689588.2 1228726.2 1073498 1113326.8 1190556.9 1745302.3 1191817.9 1215807.4 1241518.4 1164438.4 1411485.9 1504105 635516.3 0 1317613.1 686385.1 831564.4 931008 1098349.8 2414536.1 1597361.1 981572.6 1097226.9 1103169.2 1285709.6 1106178.6 2030817.7 2157465 1335970.7 2019070.7 926244.5 1261286.3 1220904.8 1118800.4 917910.6 1063212.3 0 0 910038.7 1144382.9 1988159.2 1107351.6 1696411.8 1187184.9 1203361.4 1149736.7 1234253.1 1452952 2152307.4 1314501.6 1180389.1 1141084.8 1186202.3 1152226.2 1856337.1 1534316.9 1322279.3 1179004.1 975949 880337.3 941367.3 188.9785_90.4 - - - - - 188.9785 90.4 4 189.0163_289 954412.5 2113152.8 1927907.3 1515702.9 1256788.3 1617070.6 1795329.7 1803736.6 1526393.6 2084518.3 0 1804361.1 1738109.5 790210.2 1527880.5 1198609.3 1020313.3 1673680.4 913024.1 1436683.1 1525041.9 1570154.4 1194197.8 0 1445606 1728256.4 1903851.1 1627250.1 1623742.9 954202.2 1007640.3 1618995.9 1744172.5 1701239.7 912198.8 1202467.7 1363250.2 1117242 1845798.6 1421669.2 1402335.3 1166588.9 1196539 1613274.3 1521885.5 1401812.6 1281403.3 1384173 0 2166026.9 1061417.3 1325155 1766149.4 1248322.9 1665032.7 2035905.4 1683644.3 1472771.1 1643589.5 1363809.5 1109330.8 677856 1600124.4 1272870 1816817.9 1546659.7 1467849.7 1634472 1429888.3 1137915.8 0 1792960.5 1657589 1955478.6 849668 1153028 1897980.9 1534491.8 1985763.4 1734874.8 852696.1 1570856.7 1623301.5 2167125.7 1193437.3 1543692.9 1291680.4 808567.6 1636104.5 1211825.4 1556029.4 1288548.6 1372191.1 1552069.6 853602.2 1306817.3 1502432.5 1349968.8 1164787 1902226.5 1765279.1 1123894.1 1463866.2 1869227.6 1391046.5 1269184 1717580.9 1701240.7 1307480.7 1619321.5 1123536.7 1179155.2 1312208.3 1598473.7 1128651.1 1715397.6 981850.9 1433747.5 1261662.2 1092405.4 1543408.1 1055898.5 1587815.4 1559781.7 941203.2 1008035 1403335.1 2168421.6 1589482.5 1512265.3 1683685.3 0 1937839.5 1026619.3 1393684 1766453.5 1685002.8 1805675.9 1609152.1 847586.8 1210276.7 1338427.3 1141091.4 1482639.1 396386.1 1522680.2 1941106 1411709.2 1439560.1 1182894 1461005.8 1521717.7 880513.3 0 1192396.9 0 1513509.1 1565692.6 1280181.2 955633.1 860201.5 1478240.7 1411793.6 1625070.5 1225174.9 1211131.3 2281433.7 1319309.7 0 1045511.6 1426791.7 1868294.8 2041513.8 1007709.2 0 0 0 1295425.4 956359.8 1680745.8 1089065.8 883124 1112179.8 1317003.4 1891777.5 1606190.5 1941166.6 1517765.3 1598205.4 1454113 1861564.8 1682000.6 1629153.3 1391876.2 1571840.4 1730614.5 1680458.2 1386724 863933.9 1210581.7 1293746 1506460 1621306 1367327.2 1880972.7 1589042.8 1644531.3 1563257.2 1585975.4 1094425.3 1821123.9 1290239.1 1606817.5 1837034.4 1590975.9 1312778.4 1728537.5 1375139.4 1616499.6 1659778.9 1998731.6 1559814.1 970074.5 1453319.7 1574955 1214240.9 0 1618631 1171146.4 1178156.4 1127299.7 1787037.7 920252.1 1983395.7 561765.3 841808.2 2065259.9 891790.1 1552382.4 1066616.7 889432.4 1689523.9 1486803.7 1418808.2 1674838.2 1087311.2 0 189.0163_289 C08736 6-Chloro-135-triazine-24(1H3H)-dione;2-Chloro-46-dihydroxy-135-triazine M+ACN+H Unique NA 189.0163 289 4 189.0166_117 2825860.8 8863481.9 6815817.9 6895012.5 11018074.7 12878041.4 9505313.5 6958289.2 10655574.1 10443818.5 0 7718156.5 7706107.9 6207673.2 9258516 6958312.8 7764501.4 9127966 0 10887172.2 8171483.2 14583134.7 6544229.5 0 11582690.5 7111810.3 6239740.1 3843093.6 25302302.9 5474119.2 8264630.1 7569480.6 7046922 5509997.6 8340522.2 5108388.8 5857859.6 8325747.7 6611356.4 5826652.1 5113147.3 5176576.7 7185018.2 6899485.3 9106845 21388656.6 9800214.6 5068662.6 0 9624419.4 9050969.9 7521771.5 4868848.8 6931442.4 7376826.2 9636262.7 7788365.8 10897934.3 10322548.4 13633545 11566158.7 3822513.2 21422849.7 7430339.3 13334555.2 14093072.6 10309623.8 11647909.7 16099757.4 10562261 2657795 13751468.5 9126048.4 9697396.8 3669278.1 6391181.9 7096198.9 13945704.3 10897446.7 10532212.6 4100900.3 15216995 15811873.1 6362714.7 5358127.8 11065249.9 6880115.7 6566437.3 13676065.1 5759920.5 6267382.5 3902821.8 13062536.8 5157155.1 5139319.5 11261727 12051272.2 5780565.1 4348460.4 3823299.1 8775747.3 7143823.8 2874307 11854362.4 12926727.1 10645990.3 11768446.8 16664586.8 6939421.1 14169638.9 14047411 6113209 14797489.5 14511322.9 4864493.6 14477375.1 5294543.1 4866101 10136026.6 5563096.9 5983486.5 0 6999432.4 6174081.4 8548205.2 7472656 14928558.6 7537893.2 5550367.7 10418497.1 7863399.5 0 8763480.5 4339880.6 5999045.6 4088075 6127881.6 8129670.9 6129564.6 6712515.7 11541850.7 12442028.2 11385788.5 5619266.6 9953559.2 4441644.9 963438 3437103 2939491.5 5027962.5 8593786.6 4348885 6800502.6 0 7105467.8 3965426.2 3826134.5 3737838.5 5851855.1 10207990.4 7539536.8 9583007.7 5279340.5 3601800.2 5324334.9 12124535.1 5196563.7 6940544.4 0 6959010.7 5441991.7 11004246.8 7959439 6676133.1 0 0 0 21471932.2 14478200 16376790.9 5564558.4 10369338.1 6763138.8 5687542.7 13389256.8 9430387.6 9638296 4466586.4 20323985.5 8455938.3 8701280.9 9574196.7 9085851.7 11769064.9 10765907.5 9815951.8 5288462.2 5551006.7 7888525.5 6012433.2 6352366.7 5970353.9 13903362.1 6155195.8 11999750.9 15491699.8 17911500.6 8470286 13776062.8 2878929.3 9107787.6 8922028.4 17217854.8 12679008.3 13911715.8 12060459.3 12303530.6 7254488.4 7952768.1 8390916.9 10530994.9 14018535.3 4788874.7 7878567.3 11310421.2 13908428.5 0 9657536.5 7321524.1 11815502.5 6280935.3 13282311.1 7468723.4 5848779.2 5751031.8 5693872 8222977 9106901.5 4230736.2 5099161.9 5432358.1 4357635.9 5953709.1 4403523 3671351.2 4565794.5 24399.2 189.0166_117 C08736 6-Chloro-135-triazine-24(1H3H)-dione;2-Chloro-46-dihydroxy-135-triazine M+ACN+H Unique NA 189.0166 117 4 189.0304_61.7 1278522.5 1544973.9 0 0 0 0 975573.1 428686.5 1760677.8 2444766.2 0 4276037.8 1117614.7 777144.4 0 4678398.8 2623968.4 2530387.4 0 1937094.3 3331332.5 0 3430773.5 0 0 0 6164229.1 0 0 0 0 0 0 0 3690747.7 3172757.2 0 6065877 2950111.1 2014753.9 2646446.5 0 0 5397673.3 4239416.4 4220060.1 1104308.4 1753304.3 0 0 1201023.5 0 0 0 0 0 3301641 3544211 1613104.3 1122191.3 3927238.3 0 1478975.2 3147965 0 3403854.9 906613.2 0 1256644.9 3069840.5 0 3021536.1 5035906.3 7281185.4 0 0 0 0 2886045.1 1726902.2 993602.4 1318476.1 1523821.4 4022620.2 0 3290798.2 1318849.9 1176665.1 2921122.6 0 0 0 0 849536.3 5353295.5 0 4179034.6 0 0 0 0 0 0 0 1845401.2 1416144.8 2496284.8 2239813.7 0 2028335.3 3502198.8 643098.8 3475496.6 0 1696077 4042707.3 5424813.6 0 0 1542310.7 2970383.9 0 0 0 1752589.1 3525695.7 0 1152443.8 1522434.7 4991581.1 4063814.3 0 2764469.7 2902639.7 2715702.1 4684303.6 3520017.2 0 0 0 0 7037052.6 2049851.9 1931703 0 636274 0 0 0 6550091.6 0 0 0 0 0 0 0 0 0 2095986.8 2728079 0 0 2320102.3 4157443.3 0 2316996.1 3027924.3 1850757 1951128 0 0 2802942 10331795.7 0 0 2563322.2 1699680.8 2858813.3 1896628.2 3157314.9 1372047 2191803.5 2597088.6 3261223.8 0 4981895.4 2464488.8 3245195.3 2709036.7 1636043.7 1937669.2 0 3585263.2 4243884.5 3028144.4 0 0 0 0 0 0 1559650.2 5398051.6 4715659.8 1855567.8 5837373.4 1357623.2 1294298.2 2899257.9 2348393.1 3882673.4 2379066.2 2906508.5 4540174.8 3141446.8 0 4534492.6 2923404.3 1336420.8 1119570.9 1740907.2 0 0 944748.4 2549866.3 0 3536136.2 0 6542080.2 4423477.7 1313858.3 804885.6 894766 0 2715165.1 4949277.2 2488719 0 1166864.5 1131369.2 0 1415253.6 0 0 0 0 189.0304_61.7 C04175;C06248;C11713;C11714;C13720;C14786;C14787;C20345 2-Deoxy-D-ribose 15-bisphosphate;D-Ribose 1-diphosphate;2-Naphthol;beta-Naphthol;1-Naphthol;alpha-Naphthol;alpha-EMTBL;alpha-Ethyl-alpha-methyl-thiobutyrolactone;(1R2S)-Naphthalene 12-oxide;(1R2S)-Naphthalene epoxide;(1S2R)-Naphthalene 12-oxide;(1S2R)-Naphthalene epoxide;Isopentenyl phosphate M+2ACN+2H;M+2ACN+2H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+Na Multiple NA;NA;InChIKey=JWAZRIHNYRIHIV-UHFFFAOYSA-N;InChIKey=KJCVRFUGPWSIIH-UHFFFAOYSA-N;NA;NA;InChIKey=XQIJIALOJPIKGX-NLJMKPLXNA-N;NA 189.0304 61.7 4;4;4;4;4;4;4;4 189.0524_19.2 1119013.3 164129.9 177757.1 124070 0 0 81297.4 83964 0 90919.2 0 75615.9 74442 75734 0 0 75034.1 0 82079.9 980010.3 91677.9 0 519801.6 0 0 135477.8 111222.8 2417567.9 0 2531569.6 0 0 102347.9 203620.9 0 2021179.8 115870.1 542351.1 730984.3 74890.7 1453360.2 0 0 62765.4 2026037.5 925351.8 59417.2 760454.4 0 100631 138478.2 135330.1 0 80832.6 0 0 0 0 0 0 15074.7 78834.2 33360 32683.6 0 1426752.8 0 0 0 1556424.8 0 71582.7 1331611.6 0 99858.7 101240.2 0 0 1648164.3 0 50311.4 16029.7 1319372.2 1239306.4 0 0 63848.1 16070.8 37251.1 0 0 47350.2 0 58802.9 1068840.8 0 55305.1 121487.2 866973.3 1965905 196035.9 198343.3 1532837.2 0 90973.2 72225.3 0 537347.7 0 0 0 902847.2 24375.1 0 34444.3 766823.2 38206.6 28122.1 0 904554.8 19874.3 0 0 33245.6 0 2112624.9 0 720008.8 21555 2094169 0 0 898049.4 0 26689.7 0 0 160225.9 0 0 0 0 0 23596.4 0 0 34873.8 1075984.3 2656184.2 126610.2 2680177.4 0 0 0 74946.3 0 12644.9 0 0 0 27347.1 0 13519.3 1009033.6 0 0 31067.2 1144707.8 26245.3 283965.8 23479.1 0 0 22624.8 0 0 48597 0 0 0 48911.4 39994.9 1087307.4 930048.5 1452817.4 0 1248018 14001.9 0 62638.7 931888.4 0 0 1345589.7 1092645.1 0 106649 350999.4 105665.7 199897.1 131179.1 166352.8 0 127515.2 0 138422.7 0 0 786586.8 137399.1 0 1493485.7 0 0 0 1041478.7 0 1244102.5 598050.1 0 119176.7 131525.7 613691 147634.1 0 129745.8 0 577754.9 0 719137 611826.4 120285.4 124749.3 880761.2 256438 734537.3 0 953500 0 807465.5 4365586.5 125381.8 515084.7 1283302.2 0 616988.8 117733.5 189.0524_19.2 C19128 Pydanon;Hexahydro-4-hydroxy-36-dioxopyridazine-4-acetic acid M+H Unique NA 189.0524 19.2 3 189.0683_42.6 1451095.5 1140845.1 2024248.8 2402372.1 3523172.1 3297055.7 4081064.2 4507648.5 4066131.3 2831521.7 2936545.6 4164797.3 3907822.8 4957190.7 4861236.2 4048728.9 6022604.3 5168015.1 4806393.5 5127145.4 2424951.5 3558162.1 3570157 3727346.7 2498558.4 2802926.8 1867367 4152311.3 4486463.8 3446167.7 5976516.2 5710858.4 4185436.2 3678012 7335114.6 3077270.5 4633588.7 1990378.3 4737890 5026260.7 3309722 3533450 3787335 3642924.4 2950017.5 2696799.2 2912803.4 3817786.1 2830328.9 2424993.6 2245164.5 0 1332008.3 2199450.5 3765534.3 4768298.9 4287562.8 4049962.7 3645434.4 1808304.2 4486711.4 6010006.6 2259613.1 4300194.8 4502919.1 4227730.1 4263182.4 2583595.8 3992049.7 3932632.2 5119072.9 2273163.3 2824308.8 4628231.8 1666334.8 4457370 2590010.1 3796862.7 3644521.9 5247677.7 4129443.9 3866802 3168412.5 2515098.4 6892581.1 4722192.8 3838221.9 3186755.6 4306982.6 2930977.8 5304252.8 3063252 4784443.7 4479523.6 3438853.7 3104786.3 3911034.8 1884893.8 2384168.9 1758834.4 2569190.9 2650739.3 2356200.6 2631091.8 1462597.5 2901376.1 6988005.9 3897080.2 3603646.4 5038372.2 4170334.2 3699486.7 4681994.3 3804730 3829735.3 2937175.9 4303156.5 4423350.2 4049683.3 3348282.4 3715486.1 3165760 5173737.3 2309767.6 4731835.7 3794089.1 4258239.9 4699699.3 3668144 4706109.4 3863581.8 3586384.7 5701004.3 4958490.9 4055527.8 2504180 4467459.2 0 4116351.4 3399243.8 4830739.2 4883637.6 4464946.7 4194384.4 5448358.4 3532193.7 1853750 2193884.9 1733917.9 2156306.5 3021391.1 2333128.4 2661871.3 711013.7 2741187.8 4240225.8 3946705.6 3893020.1 3557862.3 4402612.7 5289661.4 5610719.8 3327359.9 4165357.1 5866260.4 4210105.7 1672390.3 3847190.9 0 4567540.1 3630030.6 3937427.6 6583265.2 3157076.1 2748505.6 3727358.9 3308302 5102223.4 2734938.2 3761563.1 3018393.2 2754395.9 3802730.3 3293402.3 5231632.1 6187618.1 3817582 4676641.7 4878693.1 4816951.1 3651112.4 3210243.8 6219656.5 5538678.4 3845467.6 3428562.5 2757726 2685015.3 2299905.8 2075078 2324142.1 2613088.1 6792698.7 3287856.1 5130530.4 4764920.5 0 4065526 3493750.7 3128221.8 2804883.8 2903219.9 0 4968947.9 3622099.8 4577564.3 3682824.1 2854935.5 2539154.2 3436577 6106628.9 3294485.1 2393059.5 2719143.9 0 4504962.7 3554622.1 6249145.1 5999605.5 3920262.3 2920409.1 3426099.1 2558776.5 3478344.5 643973.8 3508857.3 3019332.6 3969389.3 5443687.6 3670349 3973983.4 5133819.2 5379413.9 2495758.9 2809383.1 3079927.9 2522348.5 189.0683_42.6 C06559 Deethylatrazine M_[+2] Unique InChIKey=DFWFIQKMSFGDCQ-UHFFFAOYSA-N 189.0683 42.6 2 189.0701_104.9 14748654.3 9148706.2 10807926 10613097.9 9794619.8 3910145.7 4865008.7 4391641.6 3971892.8 3078168.5 4150194.5 4439503.6 4749514.5 3314955.9 4018145.9 2805212.2 2915636.2 4894484.7 2903112.9 4720596.7 4629692.2 3717510.9 3932797.1 0 3811415.9 5446733.7 5398561.5 0 5519981.4 3231902 3657319.8 3264610.6 0 3761566.4 6050998.1 3761594.1 3194723.3 4120616 3107910.4 3970926.2 5585169 3849343.3 4507841.1 8342244 8747541.4 9436249 12760568.4 8266270.8 0 3687611.9 22673620.5 21172487.6 15664640.3 14368378.5 3756654.7 3022656.7 4036249.9 4593208.6 3882818.6 4146480 4359789.9 4317965.4 6020337.4 3702230 6044720.4 7425331.5 4084451.5 4805881.6 7119824.8 7941496.9 2529594.9 3485792.5 4792414.5 6488354.2 13842081.8 13639672 4607250.1 7933089.3 5429977 6202919 5464452.6 10045018.4 11648091.5 4998342.9 3903037.1 4521987.6 3818105.3 4614982.7 5113389.8 2732904.2 3766675.4 3225278.7 2111911.2 3610327.3 4923094.5 5842566.6 4524664.8 5732069.8 6526400.8 13208053.5 11061788.4 6106384.4 5427171.6 2900867.3 4503399.5 4382719.1 5929915.6 4936665 4148030.1 6223267 7279430.8 7150805.7 6411325.3 5887288 6014574.9 4828614.4 3806008.5 3068430.4 3539150.5 3552904.1 3904212 4480577.4 3635288.3 4942652.7 4885772 4648711.6 10855466.6 4586527.9 3814625.6 4575447.1 3069327.4 3653901 4795552.3 5201663.1 3812979.8 2552505.5 3313141.8 18942159.9 3305475.9 7234530.1 4939028.9 4279679.3 4853759.4 3778015.3 5833873.4 6337199 13298415.5 12128829.7 23762995.9 13360469.6 18009952.4 0 0 2215618 7655765 0 1955546.9 2839504.7 3197719.4 3625556 3092490.2 7060840.3 3286639.9 3114215.8 1823737.9 8470212.7 3832876.3 4972913.3 2030268.4 4581117.7 7111739.6 6096318.9 4657890.5 17239183.3 0 3118618.4 7167766.6 5500924 5699195.2 11009455.7 6111865.2 5078786.7 2550811.9 5468853.9 4933716.9 7130372.3 7014089.2 3328676.8 9683320.2 6386248.5 5789643.6 6783855.8 6854820.8 3939132.5 2248286.9 3108121.5 7518110 4713999.2 11359098.6 17769950.5 6967993.1 5937041.5 7033942.4 1674195.8 7106609 7993145 4389239.5 7030024 6934040 6763377.7 8620393.4 6345446.5 1603824.1 9844729.3 6963015.4 8538559.6 6739501.1 8517769.7 4267278.8 6272599.2 7648692.2 6219757.5 13103806.9 13691388.9 9980218.5 7875696.1 4429458.3 6138321.2 3839646.3 5765426.8 3785095.1 2494062.2 2607096 4094847.1 12929488.8 2562863.2 3275462.2 7333096.7 2342922 2632070.5 2155987.8 361355.1 2964814.6 2584424.3 1623383.8 4322570.4 2051727 189.0701_104.9 C00766;C01927;C02099;C03173;C09321;C14231;C14232;C14412;C16208;C17017 Flavanone;23-Dihydroflavone;Isoflavanone;(2S)-Flavanone;S-Methylthioglycolate;(Methylthio)acetic acid;2-Hydroxychalcone;4-Hydroxychalcone;4-Hydroxychalcone;4-Toluenesulfonamide;1-Methoxy-2-hydroxyanthracene;Cyclic dehypoxanthine futalosine M+H-2H2O;M+H-2H2O;M+H-2H2O;M+2ACN+H;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+NH4;M+H-2H2O;M+2ACN+2H Multiple NA;NA;NA;InChIKey=HZYCAKGEXXKCDM-UHFFFAOYSA-N;NA;InChIKey=PWWCDTYUYPOAIU-FLIBITNWSA-N;NA;NA;NA;NA 189.0701 104.9 4;4;4;4;4;4;4;4;4;4 189.0739_45.8 73141327.9 90927706 91608149.2 96112340.8 158161700.9 140082405.1 142377990.4 158775696.1 139241596 112942802.3 144940206.8 123066334.4 148807352.4 155440107.6 147819185.3 138415473.5 137064047.4 193877478.8 167028373.2 150655055 100322200.5 148981698.3 126368747.4 149606592.7 137053499.6 98930463.1 95973589.8 133535227.4 151421868.1 143379218 162411619.5 166294590 110324975.7 95639022.6 235759329.3 100132124.7 163486276.2 127973894.2 186136038.1 180269326.4 119179429.3 135242547 143845301.3 139283246.2 125587327.1 152517126.3 151134165.3 152937277.2 85043703 85268610.4 110680678.9 96968820.8 97900518.4 98957879.8 150609885.8 128556904.8 136718931.3 153300037.7 142116381 150786418.3 180529045.6 209648037.8 118610756.1 151299268.3 176021293.1 170007376.7 159006064.3 119514141 144223878.8 152242259.5 211632089.6 129087659.5 103313862.2 152020979.1 95348772.9 94640963.8 116040454.9 125085721.8 126062571.1 173134001.6 109612621.9 158745256.7 148739372.7 100334858 151162640.2 160740640.3 146790094.7 111351400.8 170660266.4 113689074.9 186437353.5 112479675.4 150881061.5 145388763.7 126435514.4 124717950.7 113214943.7 84424649.6 84792755.1 103811866.1 99134193 91214324.7 88423366 116829673.3 106902985.9 110782810 213353464.2 142635500.2 121193580.4 163574851.7 162745211.3 135612346.3 169449006.9 147403545.8 137673996.6 116564488.4 140943778.9 149296976.1 137369220.1 129496447.5 156399584.5 172455955.2 180516722.3 93963986.5 142987743.5 121384417.6 169786216 156389919.1 130942576.8 151863590.2 138602796.9 126306758 199007630.1 184884769.5 139018602 105717540.1 186044728.2 33748052.2 131394072.6 129767605.2 163964392.3 142856736.9 163336343.5 137824124.1 154863745.6 142478587.2 118975218.1 115194388.5 124333881.2 99750006.4 120114196.3 64169309 128665753.8 130090815.9 113244979.5 166816302.4 132199137 145083422.3 127954690.4 175451565.8 144885511.1 194026211.7 125219253.9 120923546.9 196724553.7 169094017.7 99534787.4 123606900.7 119891616.1 133603479.3 119289559.1 140182597.4 137912598.9 112555406.1 70648561.4 168903784.9 133916724.3 178938313.8 122158834.5 161943890.3 133433870.2 133629353.4 134298465.1 139679613.2 197026934 161875548.6 167104054.9 142255097.9 132892859.4 184231789.8 154532232.1 131110750.8 154366064.8 217698466.9 147582949.2 137864158.8 116969882.9 77764903.3 104069754.4 115073785.1 103751708 98953627.4 169927036.8 134576001.1 141077934.9 192591393 127538462.5 160938912.3 148493684.7 99195234.4 114018969.4 118258340 140829356.1 197351563.1 157419163.2 141983213.8 144418157.1 119162970.3 99137483 153286568.4 143203875 133138771.7 106391263.1 103922140.4 137935297.9 184243299.1 163616010.1 150662431.5 123999865.4 155719104.1 120041257.6 140844118.6 104598230.9 130775122.1 48006741.3 134821610.5 122089435.4 177993907.8 106150772.8 156514590.3 156601849.4 213492372.6 154693203.1 97092788.9 92882144.1 115625761.1 106805139.3 189.0739_45.8 C16589 2-Oxosuberate;2-Oxooctanedionic acid;alpha-Ketosuberate M+H Unique NA 189.0739 45.8 2 189.1233_61.8 3228051.4 10906021.9 3216939.5 5018060.4 118266.7 723489 972505.3 0 0 2646525 695324.7 1575684.5 2718967 0 831904.4 0 2905024.7 0 0 2934013.8 0 1373712.6 0 2404409 1332901.5 4934926.8 3095648.4 3912317.4 829903.1 982683.3 2601258.5 5755761.3 814430.5 563459.8 1323565.8 329669.9 0 1108027.6 3232436.8 1198921.6 0 3277778.5 4382279.6 1831955.6 2675720.2 0 2123010.8 1196201.2 0 3681797.7 11055927.5 14459950.8 6395440.4 6501746.7 1040725.2 1484972.5 1024000.3 1795554.1 1843369.9 1084318.9 1246722.4 3026696.9 1593135 1743827.6 1686191.3 3095513.2 1552584.6 576515.4 1201269.4 1645767 1907076.6 2929176.2 2780551.2 2046822.3 5564852.3 5906529.5 1138158 2162564.5 1230939.2 1303151 199833.7 1899887.5 1587523.9 1169207.6 944939.9 2298952.1 819329.3 1342329.9 1988814.3 776665.4 1222747 0 0 1351395.8 1962964.8 1347030 1529994.9 4631631 3139732.2 9029220 10829766.3 5191296.6 5072377.9 1641305.5 3583444.3 549861.3 1237542.9 1474397.3 700807.2 1731367.9 2062380.8 1679005.5 1906238.3 770174.9 2857559.1 1492529.6 1863863.5 0 3086276.5 3383195.8 413493.6 2424860.6 590624.9 5192254.5 3531802.3 729599.8 775784.9 1145552.3 1319193.8 2150044.6 969862.9 847992.2 1093346.1 2618602.8 198070.8 1214705.7 1220573.5 0 2163849.9 699794.2 2151123.9 1645700.8 572141.2 880303.8 1903537.9 2195588.3 6332551.5 7059986.1 12505962.3 7965831.1 11413995.5 0 0 1427623.2 994975.1 1520127.1 0 0 605695 1327107 2928510.7 754403.7 0 0 0 1079560.7 2766882 1942641.4 1368860.9 846402.7 971583.4 0 2322569.6 5972273.4 0 2291261.6 2157709.3 1262377.7 760254.7 2182592.8 1167655.3 2232238 1339449.2 1300362.8 1943812.6 0 1125263.1 0 1396710.1 0 2043799.5 4539716.1 1379720.1 1912659.8 1467307.4 1516729.7 3149227.8 5779158.1 8853552.1 6001255.3 2710345.4 3130696.3 1349394.5 2549266.7 1725752.2 2910607.2 2365130.9 1709791.6 2462167.2 1163332.1 2331709.7 4720013.6 2060251.4 2276188 2226288.3 1475829.6 2596704.5 1868819.1 1564994.6 1463539.8 0 1879024.2 3802466.5 2970715 1519738 1773841.9 1192322.7 1416350.1 1595256.9 1892733.9 1617457.7 1430911 1589251.1 1128006.6 4481116.4 2964807.2 1153215 2229667 1658458.1 1266765.2 2661437.2 1373426 1438082.2 19250986.4 1963992.2 5525911.8 0 189.1233_61.8 C02155;C02727;C03846;C12989 Glycyl-leucine;Glycyl-L-leucine;N6-Acetyl-L-lysine;6-Acetamido-3-aminohexanoate;N2-Acetyl-L-lysine;N(alpha)-Acetyllysine M+H;M+H;M+H;M+H Multiple InChIKey=DKEXFJVMVGETOO-LURJTMIESA-N;InChIKey=DTERQYGMUDWYAZ-ZETCQYMHSA-N;NA;NA 189.1233 61.8 3;3;3;3 189.1345_79.6 34375652.3 25427131.6 21565216.2 18114225.5 64288056.7 41368286.2 59353108.9 33120347 49522251.2 30808948.6 57184194.4 51581013.4 34610617.3 39904706.9 79398577.1 13562774.3 47059902.7 59837859.5 31276782.8 72396468.5 52641371.9 59894824 48697411.7 58244495.2 28783815.6 22584599.6 20031738.7 32788111.9 96378601.7 55118640.7 47428114 36132971.3 14040887.8 32198337.4 55728515.9 14595660.2 49796044.2 27067757.9 56785873.3 37228638.1 24084895 55430462.6 65654994.8 58700867.1 32979408.3 66924150.6 26649140.3 53641858.7 13952368.8 12625311.1 30481822.5 45163750.7 49284401.1 49595786.9 51640022.3 29065158.3 15178270.1 17416282 38697148.3 48470963.6 21015315.6 75152493.7 43879242 52757238.6 32415471.7 90508553.2 60392941.8 61930081.4 55365002.9 87127825.5 50717182.6 22414066.5 28830572.5 52175767.2 39326168.9 36828326.5 23749209.1 36033626 31585771 54440959.4 17849705.4 74095759.4 38372322.8 83951535.2 36432464.3 48769226.7 45166338.1 16456611.4 61353283.1 41660454.8 35513252.1 10384725.7 25692972.9 37281649.6 72771759.4 34181303.6 37905728.3 18199028.1 19928695 34157659.7 33296535.9 24893076.5 23717281.5 34763812.7 46553773.3 41715660.9 54772792.1 30089016.9 33648845.4 67617920.8 54812729.2 43632076.5 60546746.8 45719316.6 50623126.3 23239403 32176420.3 47807546.3 27849712.2 38893996.9 20384433.1 57923101.7 50679737.3 24676995.3 91100167.8 36848542.4 65163972.5 57388483.3 34377555.7 52723983.8 55874920.4 28069498.3 51298744.8 37819191.9 58641332.9 27763390.5 51867854.7 146700600.5 42639436.1 32788743.7 36920790.4 23802636.1 22784628.2 41284083.5 35156784.5 54215781.6 44313677.5 37463276.6 60972473.6 32749034.4 56918613.7 0 31274927.8 12473529.1 40637443.8 15370518.4 17611807.5 25911918.5 16538238.2 25081974.6 42651649.8 47722140.8 23811785.5 56723397.1 19376410.4 49028145.6 43677154.6 63604438 39486265.5 45107056.6 75167217.5 61385879 45326183.3 45574985.7 966589.3 59697751.9 49705285 39772970.2 60869072.1 43182930.3 44375076.8 37894205.5 57468971.2 78877309.8 50823832.8 63884525.9 39381242.2 54509916.9 69440113.7 37511746.3 41401780.4 82690930 52454470.7 59208379.5 35094341 34634123.3 27845710.5 21703628.8 31424564.6 32323025.5 21530048.7 18598843.2 63250508.8 62918044.4 37552604.6 68416167 41999714.6 97401536.1 50478067.5 23240537.7 25656830.9 23943591.3 41204609.5 92848129.7 72702896.2 42787901.8 48724976.5 41444190.5 43885841.9 39714724.3 72947872.3 47192467.7 29777719.1 29153579.5 88590007.2 50303828 68089133.1 69617314.9 45528687.1 37245244.1 36758617.8 34363738.5 40063293.2 41352984.6 33903739.7 30619683.4 31352832.6 50440266.4 19377097.6 69574954.4 20875883.7 57436965 54853573.8 18597427.7 16457346.1 20808852.9 20941888.9 189.1345_79.6 C01924;C03884 Homoarginine;L-Homoarginine;N(omega)-Methyl-L-arginine;N(G)-Monomethyl-L-arginine M+H;M+H Multiple InChIKey=QUOGESRFPZDMMT-YFKPBYRVSA-N;InChIKey=NTNWOCRCBQPEKQ-YFKPBYRVSA-N 189.1345 79.6 3;3 189.1486_30.1 718817.7 0 0 0 4246531 3725681 1673854.8 1330712.6 648795.1 1799471.8 307494.9 3677106.2 0 0 0 0 1638450.5 5387265.8 4890190.5 1357172 1666533.2 1153253.3 1849265.1 0 3691272.6 0 819609.1 3375738.1 0 4730741.8 1148730.1 1400757.4 1960778.2 472727.7 0 1065073.6 0 4120092.2 1878109.3 0 1067347.8 2741593.5 0 948994.1 1471026.2 0 8402294.2 1994971.5 0 0 0 0 0 0 1529029.5 1467421 1186180.8 1496159.8 0 1336547.9 1007213.5 1963478.5 1934425.9 1288570 1563051.1 5006427.2 0 4127948.8 0 2816085.8 1947882.8 7913732 731367.7 0 0 0 0 723790.4 1647139 2645271.3 0 910214.5 6631042.1 0 0 0 0 1664440 1366838.8 2054455.2 0 0 0 0 0 1617702.7 0 0 0 0 0 0 0 2225721.9 6377289.3 6776925.2 1333102.1 671269.7 0 1725627.9 3323610.3 1587385.4 3098682.1 0 728977.9 1312366.9 2968068.1 4355517.7 982743.3 3085212 1616957.7 4914184.1 2277990.5 0 1776044.3 2184084.1 0 2081144.2 826558.9 1117658.3 1745805.8 0 7234348.2 2257132.6 1400099.3 0 956805.8 0 3019479.2 0 2261763.1 834132.6 825449.9 0 2179528.2 1062934.3 0 0 0 1525905.9 0 1301886.9 0 0 1415358.2 1781077.2 1643886.5 4088904.9 3491189.2 2040808.9 3547097.1 0 0 0 1883587.7 0 1440421.2 1532945.1 1702431.7 1492438 4735559.6 0 1760896.1 3568699.3 0 2133729.8 1149103.5 2419865.4 0 1798960.3 2200398.5 0 2823897.5 2404741.2 1880121.6 1509834.4 1676843.3 0 0 2026497.7 0 0 1982016 2162986.8 1472118.1 1933916.3 0 12275566.8 0 0 4368740.8 557392.2 0 0 1371257 2876302.3 0 0 1628883.4 1669560.9 602696.8 1651873.7 1378307.5 4037277.5 4413149 0 1604292.2 1545365.5 465486.8 2007027.3 1826302 7318029.6 0 0 0 0 0 638801.8 0 0 1121665.3 0 2582159.1 0 0 0 1047856.9 0 3243242.6 0 1089434.4 4890402.7 761734.9 0 0 0 4689290 189.1486_30.1 C02774;C02774 6-Hydroxy-37-dimethyloctanoate;10-Hydroxydecanoic acid;10-Hydroxydecanoate M+H;M+H Multiple NA;NA 189.1486 30.1 1;1 189.1598_97.7 15425306.7 5958540.6 6687084.6 6639753.9 8719423.4 13041409.6 9146139 39845351.7 7703698.9 7442844.5 9153355.9 5380142.8 9735678 12158692.3 7976133.4 123728.9 6252460 6727420.9 10981958.3 6995832.2 6575529.9 14966442.9 4702587.8 9498168.6 6351259.2 5122151.2 6373260.6 25970358.2 32421240.8 9554987.9 7036992.5 52978263 4005341.4 2499051.2 14460091.6 6456828.3 4978475.4 6244057.8 10038498 8058579.2 1892352 1519278.6 5423633.7 8501064.6 12526787.3 27560536.5 8028846.7 16537148.7 0 2145795 10967939.1 32784632 49795995.4 50964869.4 7828429 4450190.3 21649323.2 26610861.6 5562022.8 12121317.1 12769108.5 41282675.7 9230445.6 7477686.1 14480405.9 8830639.7 17003263.8 6503533.5 8322491.8 10183182.3 21010134.4 5121035.6 6942960.6 5003046.9 19370040.4 24443807.3 2902438.1 12416355 9314243.4 9092005.5 5694057.5 11844727.4 15327666.1 5576833.6 2969091.6 15480067.8 2108297.4 4512561.2 8966991.9 3662847.5 9136869.9 1489457.2 10368319.6 1335937.8 7534345.8 6436705.9 5357891.7 2661742 2982238.1 15022141.6 19727562.1 9304425.4 8165342.6 9318527 9249603.6 6371965.3 13320765.7 15988981.9 6254893.4 14942600.2 12565214.1 11160224.7 13126824.9 13376609.6 7671659.6 6286450.5 6714028.9 5122937.7 9597086.8 5534712.7 5117484.8 7467694.1 5043970.5 6415788.1 4823546.6 5762095.7 18909664.9 5787161.8 4041950.2 7780784.2 5537961.2 6761153.8 7281909.2 7431133.9 5372588.9 6360218.3 6864053 27334248.1 5716937 5244636.6 7240512.2 6345947.3 6478270.7 4513600 7521006.2 11064271.5 13717768.2 22486524.2 79857812.7 38755190.1 48212783.3 0 10801534.1 3190278.6 7044020.7 2680166.1 0 29670524.7 22659459.1 5727244.4 10624510.2 4618940.7 3021191.4 1632935.6 3190609.7 10812943.9 3294113.4 9623501.6 4790668.8 3934547.3 4036982.2 4545952.1 8428479.8 45131686 0 5419544.9 7034253.3 11571619.3 12283633 17197276.7 10464855 6354947.2 7146424.4 4258311.7 9835650.7 8263523.3 11013998.1 3734076.2 15397126.3 8527730.5 3213026.4 5362782.4 9887746.8 10767040.2 9251608.5 6269582.6 5537299.7 5233777.8 9697730.2 9978522.3 7287767.5 7198085.4 5925687.1 6498123.6 11248980 6269075.8 8433719.1 12153250.5 10064849.7 7541636.2 12487083.7 11109676.4 44540285.3 10567700 9058706 7776924.3 11104083.2 9264840.5 7995123.9 10375524.4 6559322.6 8961583.6 8928609 9128548.5 10830553.4 22694174.8 8544622.4 8710128.3 7194077.2 9050175.6 8212679.2 9898980.1 5692521.6 5726376.1 74664056.4 4066710.4 16343224.3 14274344.7 4733637.9 6662048.8 10338649.6 4289004.7 3964492.9 3604394.8 3593812.6 4301212.6 4747524.9 189.1598_97.7 C03793;C03793;C03793 78-Diaminononanoate;78-Diaminopelargonic acid;DAPA;Propamocarb;N6N6N6-Trimethyl-L-lysine M+H;M+H;M+H Multiple InChIKey=MXNRLFUSFKVQSK-QMMMGPOBSA-N;InChIKey=MXNRLFUSFKVQSK-QMMMGPOBSA-N;InChIKey=MXNRLFUSFKVQSK-QMMMGPOBSA-N 189.1598 97.7 1;1;1 189.1638_26.1 3879949.7 4491090 8870199.6 0 5172682.4 7764764.6 5509061.1 5755733.8 7457486.8 8353122.5 16627039.8 6501856 4076892.7 3710042.3 6384415.4 4229889.5 4036930.8 6857702.9 12104636 5775693.2 6928713.9 6827435.7 4696826.2 9052127.1 6753806.6 8725117.3 7960675.5 7109305.6 6506455.7 17028306.1 4772472.6 6160745.5 10436209.6 5536385.9 5027578.9 9474598.8 9962664.7 6235236.2 6100848.1 6632021.3 4360422.6 8024346.8 8522416.6 4885611.4 7684939.8 7931398.4 5655424.4 5778242.5 0 9090514.3 5712745.9 4659876.2 7651087.9 0 5905929.7 7051379.5 5729954.9 5418700.2 4801919.8 9804200.8 6650728.6 10647458.4 6106783.7 5232257.1 7128627.1 8022696.4 6033820.4 4403681.7 15231634.3 5642663.2 10352200.4 7672006.1 3942773.7 6442532.2 8768277.1 10151199.6 3182878.6 5487204.8 8745244.7 4788465.6 6457719.4 3953542.5 4880781.9 5372765.2 5485869.7 5227403.3 5344116.6 4727524.6 8436571.1 4273312.7 4383845.7 12700207.1 5242172 3853952.8 6151212.3 9020273.8 11427319.1 9895933.7 7655173.9 5818315.6 5497334.2 7261426.6 7196799.4 4593648.3 10152767.7 8249719.3 7110416.9 5540896.5 8122131.2 7302058.9 4601250 8015436.8 7721003.5 5159648.7 12965320.8 3464690 12048947 10212668.9 7135674.8 7386565 2880356.2 12630483.5 6790975.3 13248293.8 5988138 7194731.3 4277560.2 4634069.4 7137722.1 5461221.2 3888568.1 11172288.6 8002162.1 13030423.6 5188721.5 5920581.1 5208709.4 0 6758429.6 9154183.7 6650823.7 5204144.5 3021812.8 3378215.2 8400240.6 5484763.6 4634295 0 5136263.5 5144124.4 3728880.8 0 7539300.1 6123115.4 2663584.8 4358602.9 4608798.1 5666341.8 3847346.6 8286778.4 6754050.7 5326697.9 6716706.3 6418707.6 14961341.2 8197788.8 4056717 8603358.6 12511035.2 4063270.3 5674125.7 5594469.3 6664897.4 6740310.8 0 7275078.1 11301571 5245426.6 10164446.8 6370154.5 11420464.5 5624435.2 7298466.4 4981802.1 5572281.4 7614482.8 8770341.6 7135339.4 6007673 6383227.5 3499092.9 5861649.4 13854076.1 6212962.5 11033708.6 6001389.7 11075606.1 5334533.7 5133725.9 4174306.8 11093634.1 9780763.9 6259128.9 12902983.4 5524783.1 6362450.9 6987917.8 4835466.3 3905813.5 8898442.6 5728480.7 7176993.4 10038909.2 4055724.3 5770528.3 4487967.5 8726301.7 6933213.9 5567078.9 8505704.3 7293038.8 6407869 0 4199094.4 11305380.5 6639240.1 13530064.2 6014636.3 6064453.9 7405420.9 10313286.8 8179715.6 4071279.6 6890214.4 2193581.1 5315235.8 3939018.4 7641508.9 11900197 6549716.1 4239145.4 9349858 3950791.9 8067737.4 0 6025802.9 3709512.1 189.1638_26.1 - - - - - 189.1638 26.1 4 189.5182_117.4 0 0 0 0 3576912.2 1676545.2 1167870.6 0 2080493.6 3138247.3 0 0 1989516.7 4153252 3098567.5 2248273.9 0 1394926.5 0 0 1256363.2 2807095 1741252.7 0 2243770.9 0 0 0 4283330.6 0 2496080.2 3273891.4 0 0 0 0 0 0 0 966029.2 0 0 4178964.4 2313743.7 2494180.1 4886188 3563981.9 4030225.5 0 0 4647079 6728193.3 0 3718176.5 2149301.3 2137426 2133338.1 3340625.5 2891392.3 3014814.6 3500421.3 0 4704781 1793712.2 4086856.8 3807388 2447270.4 2564176.6 4954678.4 2608414.4 0 3108089.8 1976534.1 3241059.5 0 0 2531108.1 4069676.4 2756293.2 2801624.5 0 4318247.5 4802458.7 1877615 575590 2609241 1179787.6 1293672.7 3252756.5 0 2167233.6 0 4119072.1 1106395.2 2507789.3 3172183.9 3200780.2 2064621.1 0 2904517.7 3345252.8 0 0 2775940.4 3086970.4 2289501.9 3506359.8 3465976.1 1573213.9 3924386.3 4276951.8 2635063.6 3712619 5751521 0 2915474.6 0 0 1851009.5 1519104.8 1676461.3 0 1224333.7 0 0 1330511.5 5781495.3 1414725.4 0 2257165.4 1924112.9 0 2232670 1825168.8 1377496.7 0 2910270.3 0 0 2024722.3 2227070.1 1560445.7 2775507.1 0 3103478.2 1650195.8 0 1545946.2 0 0 0 0 0 0 1800109.8 0 0 0 1754373.8 2615379.5 1921665.2 2556661.5 0 0 0 2655817 0 0 0 0 0 0 0 0 0 0 0 4611662.6 2738724.7 4349271.9 0 2324916.4 0 0 2730976.2 0 0 0 5450436.5 1968471 1705099.4 3876121.5 4501427.8 1429189.9 3104363.4 0 0 0 0 0 0 0 4742352.3 1091511.6 3328611.4 4643372.9 4358149.8 3049154.2 3565746.2 0 3001549.5 2039276.8 4339468.8 3589417.2 4171549 3071889.9 3865432.9 2288127.1 1636555.4 2081397.6 2635206.9 3557021.8 0 0 2294981.8 4568919.6 0 1940010.8 1806884.4 4307611.9 1834771.2 2844183.6 1042452.6 2181240.1 0 1253710.9 2451538.6 2934828 0 926453.3 2180780.1 677706.7 1266017.6 0 0 0 0 189.5182_117.4 - - - - - 189.5182 117.4 4 189.5586_118.1 12110665.2 213547862.7 177327333.7 164843404.7 5663220.5 5371654.7 5238910.2 7414955.3 7267782.9 7086045.6 6056975 5360960.5 6294392.4 4908002.3 5789926 4872020.4 4194053.5 6095091.6 10822416.1 8770651.7 6279306.1 9286010.1 5205530.7 5747790.4 6364430.5 183378872.8 180768929.2 12058152.1 14212330.6 7403749.7 5992463.6 10243820.9 6123727.6 5978049.2 9969807.3 6200366.9 6376248.1 7090562.6 10105274.5 7733048.9 7116551.3 7865545.5 5675234.4 8842867.9 7877021.4 10018356.8 10660965.4 9438757.7 152671050.7 150405242.5 224188806.6 214931419.4 214721668.1 206797576.5 6832371.8 7249151.3 5010641.3 7906811.2 4033542.1 5676433.2 8493103.9 6403963.7 9866274.6 6982289.5 8603661.5 5238537.8 8515127.6 5325272 5615459.8 4875330 5733245.1 7513879.6 5540588.4 5005191.8 189155824.2 185259933.9 6197902.6 6496381 9375454.5 6458889.5 13156971.5 7074201.6 12181435.2 4795137.4 8304419.5 10009015.3 9050035.2 8855812 7038098.8 3484213 7684427.6 11508199.9 10358397.9 6109060.3 4553649.7 9529927.6 10424955.1 138095640.7 134323594.6 177737852.7 202156000.1 164293575.9 163848329.1 5928864.7 13142090.4 11936421.4 8075090.4 11809198.9 5911011 12424468.7 6387182.9 12837455.2 7444247.7 9073140.4 8221457.3 7434634.2 7279705.4 5095972.8 9400773.4 5021073.6 8861286.7 9159867.8 9707493.8 159875209 7771974.3 14506875.1 16752966.5 9709562.8 6705915.2 10151856 7971338.8 9218457.9 10954799.6 19016928.3 8186102.5 10062337.6 9273690.9 5501637.4 7230351.5 9856201.7 7762237.9 13146022.8 12893613.2 9486108.1 12707958.4 29274817 239708529.8 217801540.7 194465722 160098732.1 98436056.1 59134011.2 7238071 9255318.7 5848886.8 3915642.1 4804702.4 4253438.9 4500233.7 7417999.6 5525016.6 8527091.5 1687549.5 3744503.5 5229998.5 10854586.9 4475419.8 5322188.3 10476718.5 6093075.6 4473186.7 8131735 6776115.3 205126467 103783807.3 12910518.7 9585674.8 15971204.2 10219064.8 9787661.1 6340926.3 8971508.7 6174769.2 11409038.8 13820964.2 6629765.9 20250292.8 12051666.4 16626438.5 8182874.9 19986641.7 7297327.9 13127205.2 18813590 17130770.1 9568691.5 234825150.5 167965513.9 247483856.1 213274234.5 162649734.1 149499722.2 2917520.9 904905.6 5125248.9 4392733.2 3005702.1 1992096.3 3987998.7 1344549.9 6378439.9 6054859.5 2674661.2 6182995.5 4784273.7 4495288.2 3167765.1 5604927.4 4064636.9 4841728.4 8243703.1 4421585.2 206771156.2 194531875.7 4242412.3 10526084.4 7707103.7 8290594.9 1989576.5 15422155.7 5966816 22623379.7 6186877.7 3102407 0 3985975.8 8019987.8 12607370 3954124.6 4300982.4 11392145.4 8581881.1 10248940.2 148226681.5 134472258.4 169009623.6 13556262.3 189.5586_118.1 - - - - - 189.5586 118.1 4 189.5703_109.8 4032978.9 0 2025330.2 0 6104960 1814048.2 1637994.3 0 1701829.5 2098438.9 1518573.9 1400812.8 4436850.6 1619300.3 3997919.4 1231959.3 3076040.8 1629407.3 0 2073860 4332978.2 0 1445689.3 1493701 1798863.6 0 0 0 0 0 1672302.1 0 1375660.5 0 0 1464341.8 1557099.1 0 0 1402578.9 1489055.8 0 1358592.8 0 2550992 4218694.8 3673166.7 3011303.2 0 0 0 0 0 0 0 0 631038.4 6219089.8 3456435.9 0 1030592.4 443819.7 1211693.2 0 1545949.6 4715043.5 705635 5890014 4144318.9 2286911.4 0 0 3290982.7 1191660.5 0 0 3286784.5 1848968.3 1028682.9 1156748.8 0 1688185.3 2370071.5 3510139 0 0 0 752936 0 0 0 0 0 4830957.8 723487.7 0 0 0 0 0 0 0 0 853845.3 0 0 1220446.5 0 0 0 5256330.2 5822560 4737046.6 1323123.9 1078338.6 1110198.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 804536.7 0 0 0 0 0 0 2190569.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1784603.1 0 0 3648485.3 0 1810434.9 1290692.3 0 2492619.8 872268.7 0 8352473.1 3054937.9 1216181.8 0 0 2101254.5 2614147.4 3672545.1 0 0 0 0 1448259.1 3229469.7 3523301.7 0 6281363 0 0 874589 0 0 0 1700934.4 981237.9 0 4087688.4 5277164.9 0 983520.2 0 0 0 0 0 0 0 2169580.9 4183341.2 5441661.3 5942358.6 557422 2388641.1 756343.1 3520826.4 3704963 845385.5 464565 3369299.8 2672424.2 2515307.3 2129578.9 1063806.1 4181197.3 2715098.2 4447343.7 580596.4 0 0 1000096.3 0 0 5056942.7 2616207.6 0 2476555.5 0 6600053.8 279047.4 2097348.4 5166375.6 0 0 0 0 299508.4 0 0 0 0 0 0 189.5703_109.8 C12198 6-(2-Hydroxyethyl)-56-dihydrosanguinarine M+2H Unique NA 189.5703 109.8 4 189.7672_36.1 7606098.5 9391890 0 5337451.3 5784834.9 0 8908688.4 0 242536.5 11194974 4047128.5 2982423.2 62015.3 0 4665066.4 10442060.4 3637302.1 18687423.9 3829782.2 1516361.6 11366147.7 3070424.3 9184021.1 9947596.5 6698800.1 845111.1 8126971.3 4723196.3 2517685.2 1295350.3 6095609.4 8267700.2 0 4934010.3 8850635.9 10710596 5438891.8 2905887.4 3531485 4426047.5 528355.3 5462571.7 5503270.4 9401266.1 10784586.3 7392782.2 5065980.4 5873404.2 650803.4 8981249.9 6553557.3 12474094 7363286.7 7492536 8031468.4 2146127.8 2624754.5 1856453.7 2113914.7 8782197.6 5331867.9 4331830.3 5438707.3 15244602.8 3294795.7 3695054.8 4007887.5 2859848.8 5250266.4 4318344.6 0 2656538.7 4188334.5 1058930.6 4376145.7 6276562.2 7687049.9 5527784.5 15564261.3 14048501.7 9921658.7 11716965.2 2395470 1823047.6 1798253.5 9207276.9 3192942.5 9394808.1 12552776.5 4971302.2 5998814.5 5923002 1995127.6 2323304.6 2777252.5 1786658.7 4305395 1447263 10247158.9 6163909.4 2339274.9 6543013.9 2383529 8557901.4 2615260.6 3512329.7 4924243.8 15928903.7 2979541.9 6270695.5 5962691.8 5438366.7 7069362.3 1375663.3 7157899.5 0 5164256.2 12689614.7 0 9921968.3 3062978.6 9727093.9 906618.4 2963563.9 8409043.1 9118843.4 0 3361877.7 3716908.6 6441936.4 3284797.1 16260646.1 10281684 0 1958691 9904411.5 1134935.9 1223242.7 7940612.5 1009100.9 8321501.7 5993888.9 7208577.4 6232821.5 11118661.8 2442808 2517061.6 1400222.8 5308977 6032595.6 5954663.5 411726.9 3899890.6 12286241.1 548365.8 17013881.3 5358638.3 5031607.2 16013125.8 0 0 655403.9 6832201.9 3255683.2 0 3260763.6 6519890.8 2272455.3 2935726.2 5330594.7 9607004.2 5726894.7 0 3953121 4816517.3 8951623.7 9719638.7 3707450.5 0 0 862499.9 9708352.4 2283093.2 5725894.1 6202597.8 10055352.3 11289767.3 8661857.1 6627006.4 4566124.2 6251101.9 6418604.1 6388481 6427549.2 8743918.1 0 464285.6 2764313.2 1110389.8 0 11497477.4 3216368.3 8639048.9 7246685.2 5742525.3 4374862.6 3902277.5 7851640.6 1676700.5 2371876.3 3819112.7 4163711 3539332 10704696.7 7368513.3 1444755.5 1050778.8 1486579.5 4846571.3 7730875.3 3178269.2 4475961.7 8376611.4 3916362.2 3150902.6 5147491.5 12613341.3 12625524.4 4194018.6 10530359.1 3137214.5 18580472.7 3385878.1 10177799.5 0 2460634.7 6887687.6 3176460.5 5410978.3 12479319.7 5528439 6836924.5 9071827.8 728649.6 1491162.2 2938917 3029923.9 189.7672_36.1 - - - - - 189.7672 36.1 4 189.9619_55.9 5358574.3 2771686.9 1518361.9 2289321.8 1931635.8 2154126.1 2317315.1 2035833.9 1990733.3 2510298.1 2264759.2 2178491.3 2089430.7 2307305.7 2109892.6 3212517.2 2178821 2401607.7 2338310.5 1909586.3 2538846 3753565.8 3597818.6 1953532.7 1965251.4 2784050 1353883.8 2263971.5 2493970.3 1821129.1 2395143.1 2145534.3 2171139.2 2067177.8 2349554.5 1743266.4 2594476.1 2008171.3 2115810.1 7012724.2 3117634.7 2287654.3 3490443.9 6071328.5 6309040.4 2268096.4 1961113.5 2497691.8 7804137.7 1421947.4 3830484 1822539.4 1798628.4 2152106.1 3688227.7 2834765.2 6512781.3 1937496.7 2409045.5 2306623.6 2535850 2653439 2293991.2 2287077.5 3779339.6 2439993.5 2828334.8 1968901.1 2384897.7 1976197.1 2012658.8 2565973.5 4009326.3 2299787.8 2500801.4 4900370.5 3198317.4 1328446.3 2148369.4 2796426.6 2180921.7 2081537 2341276.1 1853917.4 2488586.6 1779003.6 2005139.8 2270323.3 2097796.4 2218944.1 2292792 3139299 1771814.9 9784096.6 2040128.1 4355841.2 2075203.3 4230326.2 1737205.5 1843819.7 1891891 1707676.2 1428637.3 1721482.6 1830556.9 1833718.3 2630884.6 3346859.4 2144824.4 2038007.1 2194326.9 1506877.9 2820547.4 4701942.2 1971491.4 4479096.6 2171175.9 5099381.3 1629409.3 3708102.4 3666447.2 2237534.4 2826764.3 1460613 1664623.2 1326517.1 3375626.8 3852176.3 1740613.7 3394716.4 2025464.9 1410895.6 7438067.4 3980119.2 6718181.3 2673654.8 1656379.5 0 1773472.7 5217334.7 4388289.9 3462997 1898325.4 1627819.2 3785781.4 2252544.8 1650991.6 1579516.7 1957422.5 1578100.1 1548024.2 2601330.9 1428192.2 1663545.9 1621383.4 2579180.5 3617705.4 2965420.3 2055342.4 1809844.7 3869111.8 3386643.3 4255362.6 4143839.2 6449270.4 1779804.6 2034784.3 5431092.9 1950516 2035517.7 1821369.1 3324860.3 3815111.1 1448964.2 1285610.7 2976909.5 1788194.7 2676067 2830859.3 3614016.6 2522283.9 2022714.2 7810271.3 1621945.5 3155707.2 3520505.6 3302990.8 5511269.4 5275616.3 2910177.4 2078262.8 3372122.2 4566263.6 1707026.7 2351449.5 1537763.8 1682419.8 1674242.3 1197496.9 1204680.4 1221469.4 1317787 1680499.6 2258050 2210572.7 3934245.5 1874367.7 1594239.9 5601513.1 6905266.3 3747121.6 2947810.6 3098140.7 3144926.5 2744791.2 2259275.3 5784575 4389491.8 4073940.8 5764884.4 5040939 1735272 1452623.7 1157264.9 1887483.8 2027555.1 1865121.9 2452378.3 1739805.5 2578715.1 2291280.7 3233178.5 2987853.8 4008130.1 0 1748671.5 2123653.9 1923038.3 4301997.6 2601690 1626573.3 1987563.8 3538886.7 4504703.5 2472455.2 912730.9 1562873.1 189.9619_55.9 - - - - - 189.9619 55.9 4 189.97_112.2 650302.6 0 0 0 792613.4 642737.7 531598.2 1055239.8 1875201.8 519882.3 542352.4 689348.5 545839.8 580165.8 495741.3 537224.1 516657.8 556951.5 1746896.9 491679.4 497613.7 797449.9 611670.7 0 547696.8 0 0 437068.2 0 468342.8 494551.3 552385.1 556477.7 1543616.8 1090359.6 3347651.6 508423.2 531520.2 457092.9 584953.7 443489.6 491546.8 0 0 513647.5 1195861.8 412156.3 1889534.8 0 0 0 0 0 0 0 0 0 0 0 0 1654048.8 0 1293798.3 1521610.3 0 0 0 738688.1 0 0 0 0 0 499937.4 0 0 0 1047119.2 0 0 0 92768.2 1843589.1 631454.2 133615.5 0 76459.5 0 488169.8 97267.9 468343.2 0 0 0 725524.6 0 0 0 0 0 0 0 0 0 0 268420.9 0 0 0 1059297.5 0 578773.7 0 2446363 889639.4 2185282.6 0 0 277070.2 612608 0 0 304534.9 0 0 462287.2 0 0 1179473.4 268620.7 0 0 0 0 0 0 0 0 752549.4 0 0 0 0 0 0 0 0 0 0 0 0 0 175561.7 0 1319907.9 0 0 0 673132.2 512334.9 0 0 132640.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 536010.5 0 0 0 0 257807.2 0 0 0 1927137.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2158857.8 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 573412.4 0 0 0 0 0 0 0 189.97_112.2 C12277 Calcium hydroxide 2M+ACN+H Unique NA 189.97 112.2 4 189.9798_17.3 390528.1 0 248320.5 132761.4 142667.1 211237.6 78070.5 143100 37834.8 133911.3 141533.9 272639.7 40997.3 95402.3 219898.2 524457.4 169445.5 185618.8 108168.9 1568677.8 200911.7 67385.6 0 122440.9 42293 0 0 143586.4 206509.9 121576.6 231189.1 67561.6 214258.1 157821.9 0 324892.5 120414.1 298208 183277.3 249962.1 180708.2 172810.3 0 308840.3 151860.3 291951.1 267328.4 346654.8 0 0 0 0 0 0 0 78254.9 111220.3 227672.4 165872.7 132890.4 208393.7 170597.2 157100.9 162930.9 0 0 156402.9 116328.2 169036.6 163886.8 72636.7 195383.4 179662.1 158720.3 0 0 134770.5 168714 161048.4 178682.8 197840.4 169176.8 172956.7 188814.9 137049.9 1698999.8 202033.8 322427.7 65359.2 221466.4 136527.7 191879 204724.8 0 182370.1 192495.4 90822.6 0 0 0 2199310.2 0 0 166245.3 151120.5 152875.3 214186 179237.1 0 158755.2 160934.1 180648.4 157973.1 151237 132054.7 152746.5 124586.5 164303.6 157454.8 170886 152151.4 0 137300.2 0 118244.9 151615.3 140122.3 110247 136020.4 159473.2 180227.1 0 0 0 0 134197 159137.4 168088.3 150909.5 0 0 120105.8 148495.3 158701.3 141445.9 168053.2 0 0 0 0 0 0 125579.6 1121737.8 0 150003.6 0 1075538.7 125524 143428.4 0 0 144883 129743.1 0 153631.8 140190 0 127905.2 0 125837.1 0 0 0 0 0 113647.4 100904.2 0 116146.3 0 143089.7 0 167800.9 157023.6 1471311.7 0 0 0 127841.4 184353.6 117317.3 137068.6 143232.1 98616.5 0 0 0 0 0 0 0 129723.1 166247.2 0 0 0 117428.6 0 0 0 0 89292.1 0 0 0 0 0 112761.3 1406976.6 0 117021.4 0 0 0 100873.5 464012.2 0 135379 104647.5 111960.2 0 158157.4 0 104445.3 102367.1 90072.3 58685.8 0 115166.9 145233.4 120693.7 49123.9 0 0 0 1143874.2 189.9798_17.3 C08372 Dimethyl trisulfide;DMTS M+ACN+Na Unique InChIKey=YWHLKYXPLRWGSE-UHFFFAOYSA-N 189.9798 17.3 4 190.0459_90.9 1928477.1 6046794.9 4498554.1 4769737 1918539 1399913.2 1301155.5 1381764.9 1800902.7 1437215.9 1571005.6 1498817 1155161.9 1044738.4 1728054.9 1114983.1 1686561.5 1717764.2 1298638.8 1315410.1 1713463 2233535 1393162.6 1652528.8 1363925.1 4996824.3 5238386.2 658510.9 2025986.5 1038705.7 1287827.3 1263132.1 1976868 2103630.4 2279524.6 1614664.9 1924626.6 1594510.2 1555528.7 691092.5 0 0 0 0 0 0 0 0 0 0 0 9023638.5 3949164.5 0 0 0 989429.1 925461 0 0 0 0 4216828.3 888924.1 0 0 0 0 0 847720.7 0 0 723421.1 0 0 0 2162776.8 798551.6 1565310.9 848257.2 0 1109027.3 0 789765.7 1006318.9 0 0 0 0 0 0 3239266 0 0 728248.8 642811.2 0 1855402 0 2654691.3 1395419.4 0 0 816551.2 766211.7 3430413.7 721595.6 3849652.3 1935977.2 399761.1 880944.2 869961 966059.8 2076408.2 2012821.3 609185.4 0 0 2195303.4 0 0 0 0 957996.3 2148923.1 1782954 864063.2 2740631.1 976298.4 0 2442763.4 3101527.2 0 1345464.8 2565931.9 0 0 0 3127216.2 0 0 0 0 0 627134.9 0 0 0 10408218.3 0 0 0 2024565.4 0 0 689357 0 0 0 1382054.6 0 0 0 0 0 0 639373.6 1303641.3 1000470.6 0 1818416.2 2359239.9 0 0 0 0 0 0 0 8490828.9 0 0 0 0 0 0 0 2488839.3 0 0 0 0 3822968.4 0 0 0 0 0 1675650.4 0 0 0 0 2276188.1 0 3959748.5 0 0 0 0 1426877.1 1465428.6 0 0 0 0 0 0 0 0 0 1941355.5 0 0 0 4635212.8 0 3622825.8 286206.5 437973.7 646126.9 0 1721043.7 0 7247272.1 1331721.1 0 0 0 0 393199.7 0 0 0 0 1059106 558041.4 190.0459_90.9 C08296 Quisqualic acid M+H Unique NA 190.0459 90.9 3 190.05_134.1 818204.2 890941.9 2338539.1 3424400.8 2346487.3 1056410 1111691.7 1032456.7 2301671.2 1568432.4 1041448.1 1098121.3 526688.8 1088558.5 889138.5 1091877.8 988197.4 1035155.7 1562244.3 1215056.1 1237319.4 777992.8 1011239.5 459116.6 737473.8 2521366.4 5780048.3 986968.7 1560676.8 1761460.6 480807.1 1609653.6 965643.1 785465.8 1819344.2 500200 1609036.8 630404.8 447085.5 854183.7 1230272.1 1104133 1130526.6 1619081.3 1247507.3 1158790.4 1138423.3 1404159.2 3579889.6 6976823.6 3585751.6 0 5470101 4459334.2 3134091.1 1804078.9 1050433.2 378058.6 829260.8 883824.1 1002345.4 1048314.9 1136804.1 878315.6 1617594.5 1250222.2 1089208.3 1487566.6 1283137.8 970595.7 1419380.7 843301.3 741801.8 1303387.4 2721402.1 6077808.4 3118578.7 716679 1155401.8 1162262.6 589697.7 1010078.5 1073764.3 419900.2 1257673 1137023.6 586892 1091522.4 930911.4 1468785.9 804248.1 1259509 1060618.3 891182.8 1128443 365743.2 876169.6 2735201.3 3188484.5 2072382.5 2231963.9 2132773.9 2717224.6 1774935.8 1514904.9 1708238.3 1418748.3 944398.8 816572.8 1207752.4 1331549.8 948739.4 1163181 1084055.6 1586614.5 1089113.2 1339998.1 1356751.7 827694.3 903333.2 1449683.5 1237279.7 1137907.2 2136686.5 1300529.9 1516760.4 909002.8 1326287.3 1307482.2 878947.3 813531.1 1134190.9 972685.2 1152445.8 1444868.8 1011140.2 1203563.3 1648456.2 1315159.6 962332.8 857712 1435384.5 1504131.5 774684.9 900231.9 790692.7 2438379.3 4061630.1 9278760.3 4186284.2 2756237.2 4650715.3 2681030.7 1496035.4 1428594 1605741.2 1170615.7 858279.1 1271955.9 895833.7 349556 434087.2 1084922.3 341639 840357.3 1217088.6 657544.5 965840.1 1013525.2 972890.6 1042130 928914.7 1446998.4 3571229.8 6344690.2 2977742.2 1339021.5 1179584.5 541116.6 1483074.1 1538724.6 816875.6 1402390.2 1025686.8 793550.8 547474.5 1684345.2 1406384.8 602116.6 1103456.2 1588850.2 1497806.5 1163773.9 1029143 1569216.5 984919.9 1987965.8 5416428.2 2073728.3 1088842.7 4658787.9 4291033.7 2315122.4 2070138.3 1927473.1 832112.4 1607383.4 968086.5 1946705.5 1635197.4 1088708.9 1057703.2 1723814.6 1242200.9 366159.3 780313.4 809623.8 1684885.1 583571.2 0 999035.3 617974.8 3465322 2146359.8 3862194.1 1747061.8 1521743 663480.6 1644723.9 1008657.8 369199.9 1379313.7 354442.9 1503423.3 867487.5 211101.9 1620251.4 1012808.3 1707631.4 865254.4 584657.5 1283223.2 875922.2 2554125 6285817.9 2882496.9 2278854.1 190.05_134.1 C01717;C02172;C14800;C14802;C16715;C18621 4-Hydroxy-2-quinolinecarboxylic acid;Kynurenic acid;Kynurenate;N-Acetylisatin;1-Acetylisatin;1-Nitronaphthalene-56-oxide;1-Nitronaphthalene-78-oxide;2-Oxo-12-dihydroquinoline-4-carboxylate;3-Hydroxyquinaldic acid M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=HCZHHEIFKROPDY-UHFFFAOYSA-N;NA;NA;NA;NA;NA 190.05 134.1 3;3;3;3;3;3 190.0604_116.7 3015603.8 22666475.8 19304376.1 17556075.4 0 0 0 0 0 0 7100580.2 0 0 0 0 0 0 0 0 2973397.7 0 5086919.1 0 0 0 19189054 19518582.5 627659.8 0 0 0 1451886.3 0 0 0 0 0 0 143269.3 0 2668597.6 0 0 0 0 0 0 609208.7 15715261 15681237 23613264.1 28091957.1 26639917.8 26930212.7 2854604.2 1616090.4 0 6940747.8 0 0 1665215.6 0 1455345.6 3223558.1 0 0 1733245.2 0 0 0 0 0 0 0 25470490.4 24025749.4 5098836.1 6729848.7 3185860.5 6774485.1 3088628.4 1293267.6 1936122.1 0 2507830 8588859.1 0 3966679 3220058 0 3504032.6 5214406.5 2185917.9 0 0 1669774.4 1058116.2 17547953.1 17185762.6 23270670.9 29293622.8 23572053.5 23645784.9 4036601.7 3239134.1 3762417.6 4260600.1 6466047.9 3295360.8 4122486.2 4279042.9 3684363.3 5404923.9 3461084.3 2432674.9 2804228.5 3904654.7 0 2836281.7 0 0 5665677.5 3716903.4 21866632.5 4276873.5 2798984.9 2900794.5 3254484 3644646.1 3220588 3901553.5 3755340.1 3256606.7 4882036.2 0 5040454.1 0 0 3802904.2 3615986.2 3631041.8 3334708.5 4454443.8 0 3400588.8 4684705.5 33287902.1 30910525.3 28118994.9 17537643.2 10003658.5 5314482.6 2096324.6 1713706.8 0 0 0 0 0 10010076.6 0 0 0 0 0 328699 0 0 1091705.4 0 0 0 0 23889860.8 10050773.7 3282097.3 0 4206324.2 0 2995496.5 0 8172904 0 0 933086.6 0 2462152.3 0 1804648.3 4647423.7 3671650.1 0 1607945.8 2145071.5 0 4448184.5 27119033 20150262.1 27484847.9 26847334.7 20836780.3 18220681 6472633.6 0 3680699.1 0 0 0 0 0 0 0 928043.4 308434.7 6701975.7 0 0 8295653.8 0 0 0 0 24446318.7 23847162.4 0 18222593.4 1535914.8 247585.5 0 1183235.5 2907689.8 2243754.7 1908163.6 0 0 3468113 2066209.8 939287.4 0 0 1056207.3 2815316.8 2110235.2 15743238.2 14827427.1 20455497.5 800914.3 190.0604_116.7 C00178;C01692;C02835;C10483;C10902;C16624 Thymine;5-Methyluracil;Disulfiram;Tetraethylthiuram disulfide;Imidazole-4-acetate;Imidazoleacetic acid;4-Imidazoleacetate;Phaseolic acid;Methyl 5-hydroxy-2-benzimidazole carbamate;Isoniazid pyruvate M+ACN+Na;M+2ACN+2H;M+ACN+Na;M+2ACN+2H;M+H-H2O;M+H-H2O Multiple InChIKey=RWQNBRDOKXIBIV-UHFFFAOYSA-N;InChIKey=AUZONCFQVSMFAP-UHFFFAOYSA-N;PRJKNHOMHKJCEJ-UHFFFAOYSA-N;NA;NA;InChIKey=ZGGPNDKKJIWQJU-IZZDOVSWSA-N 190.0604 116.7 4;4;4;4;4;4 190.069_105.6 1410117 0 674768.1 747443.1 1021928.4 0 0 49898.8 0 1103029.6 0 0 279749.6 0 377281.6 0 0 0 0 335554.1 0 453579.4 0 1344195.4 412326.1 0 0 1277148.2 234356.9 0 1235869.2 0 0 1605052.1 0 0 0 0 0 0 0 0 0 907276 970391.6 921066.8 1203543.1 581816.4 0 0 2300228.1 2875401.2 1983650.5 1544807.1 373142.1 230458.2 419373.2 446009.3 639148.2 408462.9 397932.8 516819.9 775121.1 449775.3 833295.7 985460.3 563997.8 637721.4 773771.3 1081238.2 375107.1 446060.5 622141.5 536310.1 2070886.7 2386958.7 530653.7 1223027.2 619806.3 819477.1 2025336.6 1282836.7 1660213.4 604234.7 720473.1 585945.8 0 711718.3 736894.3 0 490683.4 501714.8 0 0 455781.2 666609 424171.4 721317.8 525228.7 2021681.1 1358541.9 452436.7 0 2241854.9 558790.8 1056562.9 618574.8 517903.3 435149.1 565004.8 850554.5 941088.6 783901.7 837996.1 1096939 501247.2 0 0 501474.2 0 0 420142.5 415217.3 455742.5 517506.8 414481.5 1365689.2 574478.4 381903.6 1127346.3 314422.1 383995.3 508749.3 0 0 0 654255.7 2828606 376419.2 919834 591230.5 0 568348.9 0 1030803.9 931869.3 1636825.7 1492357.4 2893030.7 0 0 0 0 0 0 0 0 0 0 354716.1 438154.4 0 0 546691.8 0 1129638.3 373457.1 830329.6 1773712.7 0 531104.1 0 0 0 0 0 0 497156.7 0 1357671.4 753385.2 719025.1 0 1190696.1 947643.6 1000011.8 432517.8 0 2673044.3 0 464138.3 831863.8 684972.2 489870.5 0 444820.8 480478.2 0 1310854.1 2976178.5 779451.9 961370.2 776242.7 141036.3 1053423 792933.9 0 681503.7 0 0 1110934.5 0 0 1144321 1015014.1 761620.2 814442.7 861339.8 961726.6 721789.3 1089950.4 718370.5 1155717.3 0 1118988.5 1039660.8 913126.4 512072 445836.4 769578.7 572097.7 0 394788.1 467301.2 0 384198.6 322915.6 1483734.6 0 328491.7 196693.6 0 2134756.4 0 0 371829.5 280970.7 190.069_105.6 C02006;C04051;C09343;C14148;C14180;C18649;C18651 Aspulvinone E;(5Z)-4-Hydroxy-3-(4-hydroxyphenyl)-5-(4-hydroxyphenyl)methylene-2(5H)-furanone;5-Amino-4-imidazolecarboxyamide;Atheroline;N-Cyclopropylammeline;2-Hydroxy-4-amino-6-(cyclopropylamino)-135-triazine;S-(Hydroxymethyl)glutathione;Ethiofencarb;Methiocarb M+2ACN+2H;M+ACN+Na;M+ACN+2H;M+Na;M+ACN+2H;M+H-2H2O;M+H-2H2O Multiple NA;InChIKey=DVNYTAVYBRSTGK-UHFFFAOYSA-N;NA;NA;InChIKey=PIUSLWSYOYFRFR-BQBZGAKWSA-N;InChIKey=HEZNVIYQEUHLNI-UHFFFAOYSA-N;NA 190.069 105.6 4;4;4;4;4;4;4 190.0773_45.8 3258428.9 4171669.3 4317973.7 4480262.1 6860877.1 5976703.2 6581129.6 6962938.5 6291382.6 4764082.1 6399533.8 5585522.8 7272672.2 7215580 6924160.4 6192193.3 6380447.9 9258681.4 7511607.7 6859593.1 4526041.2 6045384.5 5470747.4 7135541.9 6160380.2 4388556.3 4182503.4 5569617.1 6540876.1 5962413.4 7016694.7 7223270.4 4852700.1 4415226.1 10921065.3 4366877.3 7835150.9 6294350.8 8517713.1 7780081.4 5200029.7 5775673.5 6132394.7 6273856.8 5203818.6 7126330.5 6640499.2 7183208 4029794.5 3799533.4 4805590.1 3500522.5 3780487.1 3977516.9 7257796.9 5428730.7 6777379.9 6826575.2 6258521.8 6292462.9 7279878.9 9139663.3 5081768.3 6732095.4 7742268.5 8320809 6900109 5717168.1 6962678.8 7170970.9 8890728.8 5577867.5 4977868 7044558.9 4422942.7 4372592.3 4692688.7 5892433.7 6090809.7 7991906.9 4990165.8 7109240.9 6056641.5 4455278.5 7643445.1 7549035.3 7007555.3 4788296.5 7312421.4 4590854.4 8221190.8 4329558 7084168.4 6697200.6 5802958.3 5441687.4 4483805.1 6135974.8 4043765.3 4140107.4 4237743.1 4028912.3 3831854 5395833.6 4827658.3 4512435.9 9807579.1 6049067.4 5639987.7 7196830.5 6666067.1 5830102.3 7650826.2 6709733 6096988.1 5810408.2 5834413.3 6664489.9 6074648.7 5874267.6 7401396.5 8149354.4 7995818.1 3970926.2 6136489.8 5238559.1 10287691 7448143 6167599.7 6515516 6166038 4536442.3 8931579.5 8119696.5 6055810.8 4293018.9 8377822.1 0 6049479.1 5773341.2 7358355.5 6354559.2 6867692.5 6324465 6823598.7 5869117.8 5279295.1 4783578.7 4351918.4 3790514 4949337.2 2834579.3 4810033.4 5538528.7 5193144 8072394.1 5700037.1 6560136.1 6275242.6 7782081.1 6095886.3 8897031.5 5497696.9 5402724.2 9486005 7545964 4599926.5 5722333.3 5499816.1 5765645.7 4905915.2 6189721.1 6017865 5007567.1 3323576.7 7445310.6 6507722.9 8465809.8 5830604.8 6956185.5 5767051.8 5739545.8 5860224.9 6363149.5 8902141.7 6890737.1 7602848.5 6724525.9 5937575 8192768.5 7217357.7 5940229.5 6609313.3 9724357.3 5564455.3 7024896.9 5549942.3 4944546.1 4207774.2 7442674.3 4846642.6 4453858.6 7763799.7 6209535.9 6362557.6 9895592.3 4877790.9 7470886.9 7340241.5 5109954.5 4464585 4841688.4 5961069.9 9081735.2 6550713.3 6356168.9 6513658 4867441.4 4541408.1 5882689.3 6020962.2 5061321.5 4994301.3 4449230.3 6303120.8 8290843.5 7693316.1 6408909.3 5676104.8 7394286.8 4937288.8 6065184.6 4234653.9 5303550.6 0 5772354.7 5056027.3 7508787.6 5740635.4 6984721.7 7175893.7 9359782 6447413.6 5323554.4 3751878.1 4228390.3 4208185.8 190.0773_45.8 C16589 2-Oxosuberate;2-Oxooctanedionic acid;alpha-Ketosuberate M_[+2] Unique NA 190.0773 45.8 2 190.0863_36.2 778164.2 0 0 0 44088355.5 0 15585519.1 3150470.5 25302152.1 4764685.1 0 46422710.6 17545868.9 8327199.9 44467425 36824811.4 0 57798764.8 7455276.7 3530959.3 0 42854471.6 24318088.1 53846108.1 78520729.7 5314589.5 0 3442283.9 33181887.4 0 13657437.4 10280024.2 206521893.7 0 16753666.4 167395368.2 56323100.7 74992282 19942979 25031816 26192100.5 48621580.1 52943045.8 5689934.3 1525883.3 10978055 50968434.2 28478154 459849 0 8045738 18965700.9 0 0 0 13409781.7 0 0 34078071.6 50794897.5 36308007.1 24333581.1 11872871.1 0 41038963.7 39345777.7 20538436.5 19316034.9 49005662.2 66481461.9 20794212.9 3321584.9 37653643.6 147548608.5 0 0 5761528.5 45036703.1 24597797.2 5637465.8 10928880.5 15975617.9 23909196.5 16217098 4424040.1 13569952.7 0 21856534 46608775.8 48621858.2 43362400.8 13244591.4 37952409.5 139343128.2 26183933.7 23210270.3 144279252 0 0 0 20070915.1 673157 0 2059198.2 0 0 15938661.6 18341376.6 55739503.6 5951337.8 39768843.9 27531824.6 42709719.6 23808046.4 13855882.5 14100137.8 5074822.2 58356273.3 20863584.4 59006172.1 32004112.2 77355570.1 7774142.5 2594136.9 0 37185868.9 40166633.1 3033735.5 6610112.7 0 15171054.1 42238517.9 72700683.4 38163192.9 20065056.4 37824366.9 16869218.5 0 54011794.3 52251097.7 44685754.5 14334517.1 27504485.3 57021552.6 46267322.9 23142881.2 0 8337865.4 10863365.5 10196346.9 0 0 0 171679682.5 19675753.7 6598957.4 57007653.8 24626666.9 19799494.7 0 54767610.3 24589930 2340527.8 3493927.1 238242577.4 39854325.1 35737124.3 8215874.7 0 51257337 10375735.4 148204124.1 48275623.2 0 0 11203308.7 1867991.2 0 49595841.1 3071351.9 0 6950698.9 9198026.1 14620988 0 45126446.8 66068620 123593838.2 34769178.3 0 14676793.7 27119778.9 0 0 72681484.3 3568807.8 0 0 4332588.3 11194558.7 9613937.6 9023326.7 8125139 16977441.4 9629200.8 8593951.7 13038053.1 14624396 21014768.7 461994326.6 25402415.8 29968371.6 13315138.5 22931215.8 20414627.6 18948849.2 25223149.8 9082193.1 16919459 11804661.7 10239401.8 13034461.2 11306467.3 8080060.3 15358193.3 13138657.3 14539361.8 17911966.9 11768537.8 16548959.1 9190408.2 17686625.8 16848438 9425022.1 6324614.9 17944099.4 13432284.5 12835272.9 419959767.3 13930552.3 12771295.7 24705862.7 9640324.5 11361322.8 9078738.6 9729977 9086365.3 190.0863_36.2 NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA Methyl (indol-3-yl)acetate;67-Dimethoxyisoquinoline;Backebergine;Phensuximide;13-Dimethyl-68-isoquinolinediol;4-Hydroxycinnamyl aldehyde;p-Coumaraldehyde;Calophyllin B;6-(33-Dimethylallyl)-15-dihydroxyxanthone;Ficine;4H-1-Benzopyran-4-one 57-dihydroxy-8-(1-methyl-2-pyrrolidinyl)-2-phenyl- (-)-;(Z)-2-Decene-468-triynoic acid methylester;Annuloline;4-Ethyl-7-hydroxy-3-(p-methoxyphenyl)coumarin;Dasytrichone;1-Naphthoic acid;1-Carboxynaphthalene;alpha-Naphthoic acid;Cinnamic acid;Benzeneacrylic acid;Isoficine;4H-1-Benzopyran-4-one 57-dihydroxy-6-(1-methyl-2-pyrrolidinyl)-2-phenyl-;trans-Cinnamate;trans-Cinnamic acid;(E)-Cinnamate;(2E)-3-Phenylprop-2-enoate;Dihydrocoumarin;34-Dihydrocoumarin;2-Naphthoic acid;2-Naphthalenecarboxylic acid;beta-Naphthoic acid;3-Hydroxy-1-indanone;Menadione;Vitamin K3;2-Methyl-14-naphthoquinone;Pyruvophenone;1-Phenyl-12-propanedione;1-Hydroxy-2-naphthaldehyde;Dehydromatricaria ester;(E)-2-Decene-468-triynoic acid methyl ester;3-Isochromanone;14-Dihydro-3H-2-benzopyran-3-one M+H;M+H;M+H;M+H;M+ACN+H;M+2ACN+2H;M+ACN+2H;M+NH4;M+ACN+2H;M+2ACN+2H;M+2ACN+2H;M+NH4;M+ACN+H;M+ACN+2H;M+ACN+H;M+ACN+H;M+NH4;M+ACN+H;M+NH4;M+ACN+H;M+NH4;M+NH4;M+ACN+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 190.0863 36.2 2;2;2;2;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 190.1187_74.5 5211058.5 6451225.8 4450066.3 4074164.2 3734796.1 2766109.7 3231021.9 2133380.9 9308227.6 6015020.2 6995240.5 2268927.3 2646542.4 6259335 6370513.3 792703.9 2295890.2 3912627.6 3650102.3 3528246.9 6238041.4 3453844.7 2988309.8 2051671.1 3259639.9 4001505.8 4290269.1 3967128 4793192.4 7510216.5 2671794.7 2727184.1 2549609.6 4797553 7833134.7 2609120.8 2036983.8 3037555.8 2782660.6 2700354.1 5800245.1 2036262.8 6180054.9 3259983.6 6251832.1 4012673.9 1514389.3 2640515.1 4273301.9 3610254.1 6218775.9 7963573.1 6348001.9 6234915.9 2793576.9 6744400 2559525.2 2922484.9 4299597.3 4990015.3 4865158.6 3901860.9 8245914.4 2782373 4521913.7 4533053.4 5023016.7 2894479 4968262.5 2756710.9 2834416.6 4332933.6 2776145.3 2470897.7 5362259.9 5052161.3 3992542.5 4056222.9 5482026.7 8024200.8 4074997.6 8591754.8 6704964.3 2721457.3 2210106.3 4104587.2 2254451.9 3164353.6 4960697.3 625822.6 3139951.9 2466393.7 2850027.3 1048119.2 3133723 4707711.2 2711121 3699386 3095527.2 5827018.3 6195766.5 4152768 4516034.7 4196520 4937746.2 4048210.4 3386013.6 5699749.8 3130764.7 3312594.4 5633385.6 3410107.1 6310736.3 5915350.3 3461251.5 2667861.1 2976720.9 1822817.9 4974886.2 2469271.5 1983244.9 2325607.9 3329067.3 3734866 3794018.7 3052267.2 10120360.4 3147707.2 2232595.7 2190804.7 2830418.9 4497773.1 4427240.9 3304306.9 3130812.6 4487066.4 2689769 0 2400122.8 2771330.4 3496974.8 2996265.6 1746814.8 3066712.9 3882389.1 5272645 7007208.4 6778958.2 10599418.6 5805017 6486617.1 889073.6 4261144.5 2759717.6 2241034 1619888.7 396322.6 3394666.9 2947131.3 2480240.2 3767359.3 4278848.2 2369222.9 2669073.6 4914169.7 5458231.9 1894643.6 5753047.8 5293766.2 719496.1 3054417.9 3216459.5 3545961.5 5722258.5 1570325.6 7706513.2 3732361.7 3529128.8 6154420 4572652.2 7516633.9 3677074.5 5702799.9 8723471.9 2517141.8 5754572.5 5407633.1 2861712.5 6999912.8 2908367.1 3786036.1 5769042.5 4567107.5 2815408.7 5644917.6 3523525.7 4675149.5 4080385.5 5142371.2 4656316.5 3300638.1 3211233.8 2465211.7 4149570.4 4676304.5 2527548 3870302 4576270.1 3654180.2 3346546.5 2719631.1 2768662.8 6721538.7 4655467.9 5004965.2 4288128 3741195 6913241.7 2543266.2 4708697.6 2539889.7 4054221.5 3806129.4 3646833.1 5003925.7 12388495.6 5177772.6 4723909.4 6622907.6 3525463.3 6518271.9 3272185.3 2351349 6175748.8 0 3137301 4824592.1 10646807.6 2895412.6 3593575.3 3391046.1 3584671.8 2163695 3197835.9 3220007.7 3821601.8 3261353.3 190.1187_74.5 C02427 L-Homocitrulline M+H Unique InChIKey=XIGSAGMEBXLVJJ-YFKPBYRVSA-N 190.1187 74.5 3 190.1317_76.3 0 0 0 0 682311.8 427990.7 0 0 0 0 0 0 3491267.1 2225688.9 960127.2 0 500596.4 0 0 748905.6 0 804664.4 0 595922.6 0 0 0 2328016.8 1138032 555829.6 494185.4 364474.2 0 535875.3 0 0 0 0 440930 0 0 0 811083.6 0 0 0 0 462154 0 0 0 0 0 0 0 0 0 0 0 418952.3 0 700589 354937.6 473613.2 0 941238.2 550815.1 446862.5 0 737893 0 0 5301979.9 0 0 0 0 4301180.5 307153.9 406776.7 0 573301.5 0 569132.1 0 449617.1 0 0 0 0 0 0 0 0 558382.9 0 0 0 0 461940 559315.4 0 0 1185010.2 562088.6 461965.1 835478.5 0 0 404453.4 363664.4 0 767596 6399.7 854031.8 0 0 336464.8 3553848.5 0 0 1027480.8 621087.5 0 1549704.9 4679357.3 0 356223.5 816254.5 254108.4 412628.2 0 120324.4 0 0 0 1026312.4 0 134612.5 0 0 0 0 0 2912021.3 401132.8 0 0 1781886.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 823524.5 0 0 3057718.6 364897.5 0 0 305165.7 0 0 0 0 318672.3 0 0 0 4394079.8 0 0 0 596000.7 0 0 0 0 0 0 0 809630.3 1871143 0 0 0 0 0 0 0 0 0 987458.4 561764.6 1194155.5 6856434.1 0 899400.8 0 0 0 0 0 958711.6 856671 0 0 0 0 0 657780.2 1099230.3 1153132.5 0 1052356.8 1242198.1 808013.6 474709.6 605900.7 343730.5 0 0 671128 0 0 0 0 277045.4 0 615759.7 0 527589.3 0 0 0 0 0 190.1317_76.3 C07447;C11993;C14704;C16363;C18472;C20602 Acetylhydrazine;10-Deoxymethynolide;N-Nitrosodimethylamine;Dimethylnitrosamine;N-Methylurea;Methylurea;L-Capreomycidine;(2S3R)-Capreomycidine;(S)-2-Amino-2-(R)-2-iminohexahydropyrimidin-4-ylacetic acid;L-Enduracididine 2M+ACN+H;M+2ACN+2H;2M+ACN+H;2M+ACN+H;M+NH4;M+NH4 Multiple InChIKey=OFLXLNCGODUUOT-UHFFFAOYSA-N;NA;InChIKey=UMFJAHHVKNCGLG-UHFFFAOYSA-N;NA;NA;NA 190.1317 76.3 4;4;4;4;4;4 190.138_77 2044482.1 1494486.5 1261865.3 1242260.3 4159336.9 2886461.4 2994893.4 2157567.2 2913900.4 2238653.8 3573172.7 3385452.3 2316910.4 2512242.5 4448091.4 842868.4 2754116 3719275.8 1698400.4 4562511.4 2853709.9 4067409.5 2879116.8 3404025.5 1546235.5 1960610.9 1302696.8 2290171.4 5043802.3 3553168.6 2873527.7 2020289.9 739691.4 1947902.2 4266271.2 513805.5 2613947.7 1417356.8 3396680.3 2340499.2 1515932.7 3257719 4229208.7 3479306.4 1878329.5 5948265.2 1134106 3473225.2 2069170 867242.9 1774424.4 2542726 2714787.4 3240633.4 3078631.1 1819337.7 785500.8 1070097.2 2447456.2 3211584.5 1497654.8 5308940.6 2542868 3048862.3 1787987.4 4855341.6 3244029.4 3314040.2 3255408.8 6319360.8 3757316.8 1695336.2 1721742.7 2354056.9 2421551.8 2884758.3 1390554.8 2427144.4 2050944.9 3011786.4 1120639.7 4067036.5 2087661.1 4831538.4 2674060.1 3104988.5 2608770.1 1199838.1 4221172.8 3687433.8 1876788 590713.8 1317964.9 2120976.4 5559985.3 1795710.4 2217710.2 1241555.1 1696216 2120760.6 2171099 1234488.9 3579741.2 1959532.9 3271403.2 2599136.6 4056853.5 1614516.4 1816740.1 4128709.1 3719157.3 2339440.8 3929012.4 2370672.8 2989530.3 763667.8 1556412.3 3136734.6 1294355.3 2126914.8 754492.7 4761215.1 3660129.4 1276028.7 6936892.5 2201975.5 4485384.7 3934001.1 2025984.5 3032830.6 4004896.2 1254356.6 3281592.4 2583109.3 4068664.2 1392083.9 3731666.7 0 2568071.2 1945933.8 2082248.1 768972.5 984209.2 2308183.8 2089942 4206084.8 4087180.6 2708130.6 3947517.1 2654003.4 4244732.1 0 1601244.1 482239.7 2955212.7 871547.6 1022880.6 1506045.7 1121869.3 1189465.3 2567571.9 2461416.4 1247867.1 3495571 0 2949856.3 2681788.6 4236289 2055667.2 2198160.4 4977082.2 3441270.9 2432926.8 4704399.5 884.5 3908352.5 2681063 2301694.8 2996563.4 2074849.7 2392839.3 1777714.8 3951174.4 5206785.3 2584907.6 4199466.3 3657992.7 2779314.6 3932459.2 1983382.2 2238831.1 4270897.9 2586808.1 3045512.2 4055164.8 1653644.1 2659941 1069295.2 1514406.8 3693305 1392873.7 2337386.7 3562138.6 4134533 2346753.3 3541051.5 2277113.8 6230859.6 2686835.4 0 1325464.1 999929.9 2417590 5431592.2 4458408.9 2466752.2 2598261.3 2332298.2 2482451.6 2120451.8 4430323.3 2690443.4 1612113.5 3647913.8 5963730.5 2896077 4545445.2 4477345.2 2540295.5 2318030.4 2206416.2 2059566.9 2332861.6 2450558 0 1837791.9 1778373.8 2995848.8 1104370.2 4470868.1 1142980.5 3628304.1 3133150.8 1051926.6 0 1333832.6 1303471.5 190.138_77 - - - - - 190.138 77 4 190.1439_22.5 194256.3 0 0 0 10739842.8 0 4599120.1 2169827.9 1227778.6 6727187 0 0 2274013.6 1770477.8 0 15972445.3 2093136.6 16379476.4 17074048.2 2335239.2 16643333.1 92803.3 2213794.2 0 10892465.4 127420.5 417396.3 0 0 3306065.7 4860482.3 10235046.3 6951419.7 5151970.1 0 0 5911732.3 0 0 10705059.7 10402525.1 3820918.9 5877644.6 33406675.8 8127401.7 0 10135403.4 0 0 0 0 1252334.5 1255861.7 1244243.6 4077190.6 5265988.5 2215559.8 2210911.3 2019894.7 1537188.3 5679028.6 1945450.9 1286028.6 2329243.3 1283505 5972594.6 3516084.6 2384399.2 1785305.8 1479524.9 1667922.3 2101883 3851093.3 1311790.8 1323774.6 1281283.5 1299906 4265237 5482511.4 2632003.6 1322133.5 16093845 1308621.3 2362274 14540066.9 2568528.7 5008791.7 1303498.5 1297233.2 51253014.8 2076842.9 4236244 2129039.8 1307528.9 4328530 9597915.4 2044732 1322653.5 1311401.3 1313269.7 0 0 0 4518959.3 7336696.1 14159990.3 1518927.8 1220153.6 2593077.9 909873.2 0 23329999.4 1399949.4 30437371.5 0 0 12344632.6 0 1306380.6 3763341.6 4860112.7 6286573.3 0 0 598777.7 8435307.8 0 1105891 0 1201494.5 89848.4 0 13239342 5922198.2 1418990.7 0 0 0 23239367.2 17552732.7 0 2126903.9 10954999.2 0 0 11793970.7 2343146 0 0 0 0 0 29299801.3 0 0 11116223.1 8793641.2 13522817.2 94944.4 1198074.8 1987308 2486716 0 4650731.1 0 1031840.9 4587931.5 0 1477071.9 29484660.5 0 0 1935273.7 0 0 16416877.6 1541847.3 0 3937278.6 233379.7 14134821.2 2433760 948420.6 0 0 8054263.5 0 9743119.8 0 904626.5 15688664 19987213.7 5195557.6 1632192.1 10643291.7 0 0 0 251772.8 0 0 0 1288603.7 0 435844.9 1211986.6 17930947.7 2696329.8 2545339.2 699505.4 13220507 7949373.9 12528705.7 14686318.3 11289074.6 2928491.5 2039757.7 1519623.8 2911762.4 1509066.8 3442142.1 11581864.6 0 0 21183513.1 70788.1 0 4873644.9 0 31483474.3 4927011.7 19290487.9 495990.3 429551 0 4125543.8 1709516 0 2117625.1 574922.5 1905815.4 2717441.1 1402299.6 0 0 0 0 190.1439_22.5 - - - - - 190.1439 22.5 4 190.1631_96.5 0 0 0 0 0 3935214.9 0 1610883.7 0 0 0 0 0 2467081.2 0 0 0 0 0 0 0 0 0 1442950 0 0 0 974615 1395768 0 0 2247565.1 0 0 0 0 0 0 0 0 0 0 0 0 0 847936.8 0 0 0 0 0 3959456.4 6102011.4 6281972.3 812927.2 1564.7 2212887.9 2641535.3 257337.3 1175284.5 1234809.2 4384346.7 1067953.9 442172.7 1764658.5 656056.6 2178725.9 214430.1 843010.1 1295770.6 2125597.5 0 447757.2 0 1983952.4 2755936.2 362945.2 1624805.3 1025099.1 963173.6 0 963564.5 2357251.8 21877.1 0 1463580 0 0 840824.3 0 960864.3 1638972.8 920388.7 0 147253.4 236292.8 597934.5 0 0 1312025.3 1622633.9 835707 0 691384.1 696634.8 751723.4 1019311.1 1345996.7 0 1072737.2 1202477.3 360497.5 940814.4 1274412.8 1756861.1 0 0 0 522107.4 0 0 1991467.4 0 0 0 487951.6 2421265.5 0 0 856179.1 0 0 0 298948.3 0 0 0 0 671130.4 0 0 0 0 0 0 617540.4 1643974.1 2094849.9 7844438.2 0 0 0 0 0 0 0 0 1730815 1265345.6 0 0 0 0 0 0 898635.2 0 1127170.1 0 0 0 0 0 0 0 0 0 6475444.9 0 1321428.4 0 0 0 0 0 0 0 0 0 0 0 0 692747.3 0 0 836986.4 0 0 0 0 430349.2 0 555624.8 614988.9 845067.8 0 733536 1189666.7 379560 0 1138414.7 886362.4 5776006.2 0 0 0 469302.1 0 0 0 0 1236586.5 1045470.9 0 756674.5 3122457.3 0 0 0 1393861.1 1056815.7 0 0 0 0 0 1524859.6 1485697.7 0 0 1070059.8 0 0 0 0 0 0 190.1631_96.5 - - - - - 190.1631 96.5 4 190.5084_116.8 0 2565895.4 3050847 2212875 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3594716.9 4217941 3082085.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3744381.3 2264852.9 4804382.6 3909694.8 4449323.4 4305600.5 0 0 0 0 0 0 0 0 0 0 0 0 1704395.6 0 0 0 0 0 0 0 4762338.9 3863432.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3356368.6 0 2489443.7 0 0 4281339.5 2204907.3 4737440.3 4298367.1 3280149.4 2456594.2 0 0 0 0 0 0 0 0 0 3981576.6 0 6557709.6 0 0 0 0 0 0 0 0 3718571.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1251714.6 0 0 4077608 3656804.7 3795481.2 3502818.1 0 2379388.5 0 0 0 0 0 0 0 0 0 0 0 0 0 2251537.7 0 0 0 0 0 0 0 4010297.2 2600086.8 0 0 3882500.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3052522.9 1694041.1 5031857 4594782.1 2612089 2403533.7 0 0 0 0 0 4272370.6 0 0 0 0 0 0 0 0 0 0 0 7526975.4 4822516.9 0 3629108.5 3729752.3 0 3998622 0 0 0 0 0 3533273.4 0 0 0 0 0 0 0 0 0 0 3632783.7 2909946.6 2961945.4 3348365.9 0 190.5084_116.8 - - - - - 190.5084 116.8 4 190.8234_52.7 2554140.2 32551501.1 13521974.6 14341324.4 2601869.2 2463852.5 3949644.5 3216460.8 5388630.9 7415779.6 6518630 3119800.2 2641127.7 5128512.1 6402921.2 10867990.3 6956533.7 5375195.7 8331065.1 3107400.6 12121268.5 5883570.5 6018003.2 4452335.2 5014807.2 16903864.8 19530146 6831316.9 4164733.4 4458828.5 7302786.8 10405476.3 5202544.4 7195307.1 5403802.3 3931239 3810848.7 3099486.4 11241730.4 4718956.3 6528975.1 3123512.8 4891067.4 6445265 3528898 4555795.7 2932623.7 7133775.5 15036974.4 19092095.3 30120589.6 28247795.9 16837554.8 18692875.3 4409619.9 10936476.5 8475132.6 3188623 3842274.7 3632587.9 9863672.2 5515310.8 5013894.8 2921251.2 4643388.1 4633589.8 4999439.2 3678106.5 4247601.4 5971478.9 8324463 4625450.6 2832202.3 3130030.7 17539884.5 15725509.5 2301570.6 7196983.8 8427278.5 6509554.2 6382250.3 4125152.8 5263271 2541332.3 9227728 8411776 2763727.5 7201246.5 3949848.7 4391299.8 4420312.6 1474912.2 6636372.8 7715478.9 7902669.2 3415646.9 3979265.5 16933243.1 14445777.3 30850397.1 28176876.1 14467083.1 12981051.2 3861454 5283839.9 4042366.4 9242783.3 3536002.4 9363316.5 7752624.3 3974163.9 3441921.3 9059958.2 4280644.2 4534274.9 4251725.5 6497678.2 9035426.5 18745865.7 4214062.2 5201017.1 4369047.6 10047044 15155253.8 3585699.6 4315537 27222508.2 7342003.6 4441939.6 5036834.3 3322701.2 6803426.2 4616245.8 8443869.4 4403595.6 5119190.6 4446763.2 0 5951945.9 9487532.6 3602164.5 4478050 4680902.2 2599070.9 4653347.8 5000148.7 16656522 16232902.2 30546928.6 26394288.4 16852187.4 19351262.7 4541164.6 2237882 4568232.4 2758104.7 3182898 3912215.2 5169066.2 7000089.7 4331621.1 9278237.9 7889190.2 3324478.5 4780126.8 12185441 12039212.3 3396323.8 10763291.6 2945794.5 5389956.1 3350526.5 9425302.7 21436760.5 11219939.3 5610142.1 3699075.1 4022786.3 4438532.6 4894988.6 4799516.8 3673511.1 9425215.9 3252675.7 3704691.1 3243885.8 8755167.9 6200318.5 6082670.3 3526755.3 2859192.2 11620725.4 5440721.7 4111641.1 5690048.9 3686212.4 20862724.1 15333342.9 31010721.7 30069826.2 17589123.7 16104399.8 3660406.7 15528372.7 4107531.6 3944053.9 4567966.4 5286367.9 4436314.4 4275649.7 4264971.2 3930219.7 5548426.6 4608454.4 4274976 3746255.3 9302838.5 3788675.1 3691542.8 4083376.8 13371362.8 4480044.9 16987838.6 16220188.9 4001446.7 4006777.4 4341070.6 3772049.1 4733762.7 5154583.9 9480734.4 7144023.2 4017856.5 4649610.5 0 7879844.4 5393503.4 4099754.2 3437993.8 3543687.5 5124256.7 9802940.3 6289827.3 19093487 15516200.3 29526802.5 3739062.8 190.8234_52.7 - - - - - 190.8234 52.7 4 190.8482_174.8 700180.7 0 0 0 1820369.5 3173742.6 3211322.3 1326601.8 1185841.3 2667919.6 1565803.7 2800576.2 2752930.6 4172534.1 2134663.6 2068276.9 3927916.2 4313395.4 2731708.1 1923242.8 2719247.1 2723534 4565263.8 2828846.5 3254866.9 0 0 2157100.4 2019091.9 4914236.5 2003320.2 4370704.5 3885325.9 4008938.3 4040681.2 2693323.9 3296067.6 2972552.3 2352456.2 3078849.8 3595623.2 3517862.8 2969570 1155510.2 1421962.8 1091103.2 1228925.8 2277599.8 0 0 0 0 0 0 2382307.5 4067899.1 2610631.6 932607 5031048 2120128.7 1575359.7 2609336 2906177.7 2248112.1 2886687.9 1662846.4 1902371.3 1420107 2578971.5 1908832.3 3097869.5 2801352 2159558.1 1735972.8 0 0 1606185.8 1427524.9 1107280.5 1705320 2220868.9 1507039.3 1938698.3 1894858.3 3757686 2408149.7 1578244.5 3158439.1 2083740.1 2509509.5 3332004.3 3342703.9 2208498.6 5411896.7 3653286.8 2017468.3 2466185.2 0 0 0 0 0 0 2553733.4 1811229.6 1342812.7 1274260.6 837841.1 4739923.7 2276559 2633540.8 2104725.3 1103473.9 2010780.7 3177641.6 2072632.3 2710502.8 4256627.2 2339982.4 3412038.9 4593714.1 1467247.8 3596128.1 0 2428881.9 2429428.7 3249932.4 2516732.4 2877735.5 1944011.2 3060394 4392549.7 2529730.3 2592926.6 2927617.4 4899564.7 3799652.3 1464388.7 2998369.5 1629068.5 2350300 2118771.5 1436301.8 2705585.8 2576976.8 1510810.2 0 0 0 2328859.3 0 1753575.2 2686406.1 1386006.4 2985045.5 4469448.5 4224046.6 1816152.3 3183375 2644357.6 3900989.4 3666383 5506842 3383729.5 6896820.8 2736786.1 3390821 2575038.9 2794233.3 2969379 2487567.2 1885132.8 1933098.8 0 0 3320482.5 2477800.9 1799355 1657879.8 2139424.6 1940551.5 1665875.6 2184669.7 2459089.7 2485924.6 1838084 1643474.8 2619014.4 1436456.7 2698058.6 2049239.8 1555698.6 1745327.2 1831808.4 3021191.6 2402934.8 0 0 0 0 0 0 2391676.7 4825600.9 948691 1974060.4 3000669.7 2174842.6 2275435.7 2432986.1 1906021.1 1352405.3 2266278.4 1115424.5 2132577.1 2763004.5 1842562.9 2404369.3 2588438.7 1225662.6 2948752.7 2068978 0 0 2188565.5 2230386.6 3201305.9 2365071.6 1347728.8 2089545.2 2699581.3 2856653.7 2458904.1 2201577.6 0 3322923 461336.4 2373539 2778449.4 3867233.2 3706615 5667736.8 2632142.6 0 0 0 3144873.1 190.8482_174.8 - - - - - 190.8482 174.8 4 190.9118_51.8 5305191.3 25309365.6 12500439.7 17536258.5 1767845.5 3376059.6 4148505.5 3589387 4323674.6 3503662.3 4152168.8 3981462.1 3395541.2 3195250.4 4161243.2 3643657.3 4356954.3 2602950.5 3322575.3 4065899.1 4049227.1 3863471 3673322.3 5439357.6 3856975.8 15996647.7 6785746.8 8055212 3037867.9 3028879.3 3622048.1 1456214.6 4135845.5 4714360.7 4141996.2 4618344.9 3821264 5382586.1 2735326.7 4224875.9 4848520.6 2359921.3 3335920.4 3685959.7 4534377.3 4106344.6 5118003.1 4762406.1 12444079.7 27039425.1 23015156 22969273.5 18743788.1 16474866.3 3075815.7 3513389.6 3745457.9 3815518.3 3194414.4 2320198.3 1767847.6 3624691.7 3660257.4 3083203.3 2981498.7 2746984.3 1955808.7 3002995.6 3942758.1 4520444.1 3237530.3 6159949.8 3567250.2 3773251.1 18102116.9 17839315.1 4811414.2 3949290.9 3480633.1 4058740.8 3388483.9 4140993.8 4169409.6 4311770.4 2915384.7 1133260.4 3554018.8 3747644.5 2269268.7 4837105.3 3043638.4 2846095 11831978.6 2980946.2 3576398.6 3526827 7422628.4 16386175.1 16380411.3 22449906.1 23410212.3 17654236.5 19853459.7 4761973.4 4273365.9 5000697.2 3079151 4847842.8 3609852.4 2596599.9 3167186.6 2579073 4720537.6 3167975.4 2554141.2 4254559.7 5486769 3676542.2 5587878.3 3926558.3 2690726.6 5357321.5 2060960.4 19592765.9 2323208.3 3154556.3 2234376.4 2606482.7 3607405.9 3213621.8 3806692 4414186.5 4662430.1 1351082.4 3151867.3 4154080.1 2679612.5 0 3915339 4323239.6 4410007.5 2728509.1 4210151.4 4247362.7 4128682.8 3901247.3 12633870.6 18239741.6 21840501.7 19890144.2 16958446.4 21833678.8 1375240.4 5418016.1 1851760.3 3156173.5 4899773 3846643.3 6441893.8 4342757.3 3280182.1 3349909.5 3524273.9 4743583.6 3390709.8 2091611.5 3042544.8 5026170.8 4268053.2 1807605 2930276.2 3734496.1 6156521.7 15647005.6 19972726.1 4503394.4 1682348.6 5018532.9 3572027 5200353.3 7005987.1 6238620.7 6390250.8 2829994.9 3321981 5210546.3 4632203.8 5765621.2 3886149.4 127268.4 2044303.7 4031898.2 1984280.9 571851.7 1146195.9 5677562.1 22928128.1 13676879 14651253.7 17157845.4 16109018.7 15866590.9 3567304.8 1822215.9 3049538.4 2423887.7 2844645.6 2637695.1 6051569.4 4860704.3 5069874.2 2888585.7 1609954.2 2773787.4 3370049.9 2662128.9 4127227.6 3098985.6 5241195.1 3207914.7 4266589.4 3677831.4 18563180.7 17848103.3 2104997 2173024.1 2109856.8 2561133.7 4295816.7 3621002.6 3900325.2 10321387.2 6907156 4883258 0 4818336.2 4660135.9 3585011.5 3799968 3189967.8 2070562.5 3859944.5 4291029.3 19425447.8 19137907.5 23457809.7 2833278.6 190.9118_51.8 C01485 Chloric acid;Chlorate 2M+Na Unique InChIKey=XTEGARKTQYYJKE-UHFFFAOYSA-M 190.9118 51.8 4 190.9427_171.9 0 0 0 0 0 957173.5 0 0 0 659433.5 516122.2 885889.4 721131 1144138.9 0 807286.1 1078149.5 1809070 1122269.7 435660.6 799016.7 1281921.8 1274077.4 665688.8 638854.1 0 0 0 1133779.5 1370746.4 748203.8 2091556.7 1207021.3 809464.1 775258.3 569743.5 573229.4 1124711.8 687498.7 1126543.7 949939.6 1008965.7 1145134.4 0 0 1135458.5 495883.1 915068.9 0 0 0 0 0 0 0 444070.8 0 0 673236.7 0 587285.7 1324512.4 887648.8 0 0 917973 1323078.3 0 0 0 1118375.9 933374.9 612990.9 0 0 0 0 0 925980.7 0 0 0 0 1230076.5 1008024.1 0 587667.9 827350.2 416753.7 1184322.2 1466363.1 773530.3 891635.4 928279.9 0 1024461 0 0 0 0 0 0 0 0 0 0 0 807764.8 1745551.7 1124393.5 0 719329 1165250.5 1373515.5 660544.8 821155.8 660077.9 837018.1 812672 1329626.6 1260842 0 1570024.4 0 789226.7 385629.2 1084927.6 553574.7 1135561 0 836290.7 524940 1015304.3 0 1254408.2 728749.5 492287.7 0 486828.9 391608 916187.3 435711.5 0 906511.5 592246.4 1062971.5 0 0 0 0 0 0 1247164 762695.3 850822.7 1525313.7 1139845.4 889577.8 861959 986934.1 862433.5 1217716.5 1558727.4 126055 1218463.2 1795144.2 1586151.7 946140.1 887904.3 810146.7 1136469.8 610731.1 877918.2 0 0 0 1012128.8 0 0 0 768125.1 302238.7 1073045.6 723347.9 0 503946.6 830047.1 569450.4 0 1115000.1 946654.5 1146566.8 549492.3 901242.4 1138405.9 837824.9 0 0 0 0 0 0 0 1452850.1 0 0 1240308.1 0 0 0 0 982327.8 1055425.4 1077658.9 0 1450091.5 0 1107106 0 0 0 0 0 0 0 807365.2 0 0 1012985.7 1359782.8 1190057.3 1219658.9 0 599695.2 0 846300.5 630933.1 704728.5 692398.8 485935.8 337629.8 362574.7 0 0 0 0 0 190.9427_171.9 - - - - - 190.9427 171.9 4 190.9654_118.7 1673432.6 3902759.5 5327639 5635543.5 1672568.7 2464362.5 2881898.9 4707693.8 2501572.6 2316608.3 3331272.4 3381004.5 3228148.1 2544626.8 1069959.9 2830883.1 3020140.7 2791017.7 2789531.4 2095383.8 3403881.1 2500189 2025719.7 1803920.9 1931096.4 6895162.8 5486107.9 2471801 2349553.8 3037487.2 3604871.2 1974969.9 3202459.3 2986127.6 1943630.2 3055079.9 3385976.8 2958794 3591603.4 2161910.5 2124838.4 1896805.6 2655971.6 2413986.9 3673352.5 2255635.3 3502749.3 2875170.7 4591166.8 5302328.1 12465295.9 6610919.5 8945564.6 8473589.9 2521362.5 1876605.5 3335160.6 2881754.9 1711813.8 2046573.8 2624637.3 2156084.6 2894723.7 3268213 2727969.6 2313030.1 1773597.5 3835003.4 2267575.6 2838571.4 3074842.6 2670231.2 2477241.6 2838564.2 4536508.1 7766534.8 1831935.5 2466172.2 2502481.1 2822836.5 1827329.8 2008910.3 2285878.8 2423674.3 2109166.1 2165096.1 3007710.6 3517621.7 2887865.4 2329817.3 1926345.4 2512853.6 3078135.1 2281027.3 3616322.1 2730425.9 2396273.4 4783564.5 4641269.6 8642980.2 5871614.1 6025943.7 5551627.3 0 2610170.3 2385338.6 2662987.2 3525258 2510894.9 3395251.2 3174180.7 3164767.4 2751985.3 2344045.3 2169510.4 2187879.7 2613827.7 2451953.3 2253991.2 2949784.5 2190576.4 2202310.1 2767730.5 3741677.2 2429674.6 2743986.2 3670901.6 1991281 2906176.1 2847556.6 2548316 2647140.9 2141268.2 2373380.8 2328031.8 2835050.1 2913938.5 6270315.5 2443185.4 3054064.3 2565442.7 2790575.6 3103865.5 2414826.6 2873594.9 2818307.7 7021713.9 4386944.9 12898170.1 3119857.4 0 4075692.2 0 2129361.4 3607587.5 2425647.8 2310476.8 2647790.3 2282738.4 2527867.3 2531499.8 3192508.6 2323218.3 2408469.3 1705754.9 3258335 2602339.1 3048090.1 3083799.5 2568181.9 3111053.9 2395082.6 3304680.9 8629216.9 3985052.1 2179617 3447225.8 3288511.6 2978845.7 3481490.3 3649777.5 2238101.3 2574160.3 2142924.2 2267609 2909461.1 1706901.6 2438467.8 3097437.8 2151172.8 2791151.9 3371815.7 3588710.8 2523823 2789173.4 2641500.9 5690187 5554935.4 10864560.3 8413168.6 7299771.6 6324365.4 2454676.8 0 2642799.5 2616412.3 3381078.5 2133607.1 2430137.7 2457919.4 2258926.1 2291992.5 1527566.8 2233545 2338967.4 2765043.8 2437526.5 2370705.8 2263340.4 2216799.6 2913145.1 0 7667823.4 8205701 1632909.5 2261441.2 1978411.3 2767493.9 2615147 2003293.9 2262529.4 2419426 2890999.4 2549041.4 5661513.6 2822218 2702776.9 2880428.8 2437561.3 1822399.5 2663157.6 2663531.9 2687871.1 5282049.4 3905659.9 6383975.5 3083974 190.9654_118.7 C06670 24-Dichlorobenzoate;24-Dichlorobenzoic acid M+H Unique NA 190.9654 118.7 2 190.9793_290.6 11282051.9 4060795.9 3200218.3 2365375.8 9054964.9 15770130 18062148.2 16200645.9 16392029.7 16844938.9 18044290.3 18314774.9 17016953.3 17121842.4 18241807.9 18051266.8 18224881 18497481.4 16714807.5 18496707.8 18436177.7 16387730.3 16686989.6 17023114.2 18605733.7 7268077.8 6684774.1 8166233.6 16895868.5 17172324.5 19037488.1 17116915.4 19531948.6 19243580.3 17633186.5 18941879.8 18368700.6 19379028.6 18485311.5 16959993.6 11889034.5 14636494.4 13853097.8 11483757.8 17437112.5 17268831.3 16653668.2 17345977.3 2284551 6191202 6146397.1 5650831.1 0 1738247.3 8519705.5 9051452.5 14177864.1 16330613.4 17250114.9 17642153.8 17496782.7 12953554.3 11787897.1 15106576 17488927.4 17952775.3 18021191.4 19299782.6 16511095.6 17959073.3 18916649.6 19460491 19333987.3 18502990.8 4867516.4 2520808.1 8987157.3 10959152 15677172.3 17523895.8 16676665.5 15371499.5 15413412.2 16037387.3 16149162.2 17189381.7 15469320.9 18326158.5 17938065.3 17753736.4 17860843.7 18172781.8 17849741.5 16605941.8 15681038.1 17595956.2 18654061.7 4114776.8 5799371.5 6214978.2 5134594.7 3388136.5 2899622 8302734.4 12834930.8 14323797.1 14930156 15922011.1 16103800.3 14776578.8 16732689 17587287.1 16002283.8 18531234.9 16676011.4 18869719.4 17723267.8 17807411.3 17986692.5 17997780.2 17913502.5 18470084.2 17674004.5 2407797.4 7762484.7 17481496.5 12737283.7 17081767.4 17818001.2 16266960.8 17546655.3 18268004.5 17563571.3 18177698.9 18116199.4 18739732.3 16916606.5 10903255.2 18364463.8 17868689.5 18568414.7 18132065.2 17690910.6 18599378.1 17160393.3 16949544.5 8207779.2 6442527.9 2222471.8 1777954.3 5052009.9 3085366 8203443 15435445.1 16065630.3 14907133.8 16985833.6 17016254.3 18149099.6 16916961.9 17633874.1 16166892.5 16721057.2 12215613.8 16386003.2 16744649.4 18044659.9 18258635 17969137 17686763.6 17153648.8 17733559.2 18088276.2 4379907.1 2693343.4 12479938.6 17155834.4 18423428.2 18150712.3 16905778.5 18141841.9 18681080.5 17153395.7 17836481.8 18376436.9 16866328.7 18130842.2 17989060.6 18985244.9 12191598 14069953.9 18483556.6 19248780.7 18824209.8 18125839.8 18465232.5 7999908.2 5106390 5843369.7 4851626.6 5681721.8 5884342.1 10509486.5 13891094.3 19468871 18776127.1 18602625.2 18076706.2 17321775.2 17616639.2 16603917.2 14954491.8 16266808.3 17712798.1 17814544.4 17262719.2 17010850 18165579.1 15645188.1 18134673.8 16440796.7 18398608.2 4847532.9 5497643.2 7838636.9 15967305.3 16195933.1 18514338.7 17294282.2 19432175.1 18760861.6 18650705.6 19540868 18634902 6998099 17838366.3 17622423.9 18354358.6 18346023.3 17347139.3 18346442.8 16746851.8 18529423.9 3028728.2 7171550.4 6958625.4 8223951.2 190.9793_290.6 - - - - - 190.9793 290.6 4 191.0176_59.2 3474433.3 0 1521848.1 1493232.8 7331510.5 5292230.3 4452150 7553443.5 4986994.7 9470236 4408685.5 6807054.3 7492567 6128252 5632465.1 5441433.1 6884676.5 7862913.7 6312292.7 5670296.5 6736863.4 7391683.1 4198216.7 5410788.2 4237423.5 1457784.9 1529529.2 3916068.7 8181274 3678541.1 6456034.8 6258337 4142457 6161932.8 4841434.5 4928516.8 5125847.4 3977735.8 6011540.8 6847248 4206118.8 6558370.5 4727831.8 5291541.9 7837083.9 4706715.7 4803811.2 5514383.6 2134939.4 1413577.6 0 0 0 0 7904404.8 5584149.1 5747654.9 6141305.4 4770829.3 6756532.2 5790677.2 5778079.8 5233002 7205900.8 5591044.7 3685374.8 4283053.9 4822402.7 5511591.9 5805387.6 7530115.9 4619948.2 5788206.2 4417355.4 0 0 4964240.4 5807218.2 7219331 5116248.6 6502615.7 3862420.9 4499661.2 2887536.1 5510679.2 4537448.8 5919954.9 7433606.3 6252904.4 4788747.9 2691000.3 6906669.5 2199139.3 3148786.7 3112296.3 6984125 4945116.5 0 0 0 0 112744.3 0 4030893.5 4537503 4677301.2 4872173.4 5110821 4488333.7 6998743.4 6133485.5 5204750.8 7339410.7 6262318.8 5338354.9 8287667.6 5476402.3 7767249.4 5183673.6 6236085.5 6348631.5 6439785.2 7363924.9 834466.6 4365824.2 4930955.2 2981343 6789895.5 6410247.1 7252685 4386675.7 5504437 4523328.6 4448066.7 4552255.5 5239742.9 5321894 230154.9 6061992.9 4281463.1 6083899 7640341.8 6043567.2 5287772.7 5942533.6 3836602.3 1061584.5 0 0 0 0 1804939.6 7816615.9 5077994.4 896030.8 2126149.9 2169311.2 8021986.4 6320614.4 3337181.7 5259556.9 6611020.3 5304176.9 4205523.4 4098464 6386153.4 3083987.8 4052383 3349740.6 2405354.1 4706673.9 5194184 5439552.6 0 0 4986954.2 6536605.2 4762528 7850944.7 5960870.1 3838483.7 7330663.4 4775743.2 5564903.9 6243569.1 5936291.7 4338165.1 5005126.9 6758801.9 3347847.1 5692048.4 5950793.7 9785624.3 6898892 5771861.8 6150093.3 0 0 0 0 1117082 1519075.4 7112593 5524263.6 3999155.1 6579242.5 5043489.8 4921466.9 6437653.8 4293421.8 4360823.2 4143829.9 5417617.8 4392492.1 5210236.9 4547143.3 6963127.1 9963170.7 6246322.7 4204472.7 6749690.5 5280641.5 0 1299886.6 6115959.8 6343678 5041284.5 4915755.3 5389360.2 7046922.7 10595523.5 3798689.9 5642109.1 4953449.4 0 4469413.1 6476831 5673636.9 3838453.7 4267045.2 4146523.2 3762264.9 6772782.2 1592248.1 0 0 3138199.5 191.0176_59.2 C05379 Oxalosuccinate;Oxalosuccinic acid M+H Unique InChIKey=UFSCUAXLTRFIDC-UHFFFAOYSA-N 191.0176 59.2 2 191.0403_76.3 67205929.6 36356327.9 56214108 52758039.6 63736217.4 66874842.3 68002549.6 68407414.3 68471947.2 21123922.7 75228180.9 71811979.2 75711876.3 70881015.3 77390923.7 75971734.6 62230942.9 74670048.3 70220022.3 66629897.4 67298558.2 65375118.4 62320954.4 76759584.3 69803036.7 48477133.9 46403722.9 65854298 63608890.6 61543837.7 66137101.5 62573917.5 69847425.3 63789242.5 93160152.8 65361217.5 74512033.5 76050137.7 71735708.9 72875156.6 80482248.7 60341831.7 68493032.7 57546724.8 60625799.5 71041285.4 62013989.2 54183578.8 47507490.9 45187995.8 34200757.5 35810533.2 46159102.3 45409815.4 67377624.9 69346248.5 63136943.7 64252288.9 69507003.1 65701517.6 69413133.1 70663990 71849531.7 68321281 72644351.8 84883718.3 57125142.1 67944377.1 70723468.8 81522012.9 63341690.5 66212276.3 63954574.6 70386021.9 44945154.4 49802642.2 69202139.2 72042988 61585965.9 65668692.1 65815813.4 74227406.3 110012389.8 69435727.6 68285462.6 53646518.8 64527405.1 64667045.3 68818648.5 60811266.8 77038448.4 65954969.4 57332757.9 61512172.6 63214094.3 62054910.4 59819249.5 44773721 43654263.3 41526858.3 43098186.3 48187990.9 46764532.4 66823121.7 62315107.3 65148153 67191127 59984451.7 62114579 64997076.1 69045469.2 68557222.9 70110890.9 63221341.3 64897044.3 57548627.2 66284772.7 64224008.8 63074618.2 56952512.2 59122161.1 70485512.8 60789834.6 48046137 68443763 56099006.7 121264457.7 59604734.4 62521379.3 59292818.7 61413098.8 57937787 69911842.3 69674182.3 63155924.5 64913077.5 66005610.8 113959949.3 61461118.1 67632468.2 66396565.5 62052959.4 59510829.4 61615899.1 72480482.6 78183636.7 66248554.1 65843733.5 55935521.5 33179093 76001148.6 26200447 62467359 64648087.4 82672658.2 68161299.9 60308698.3 60899644.6 57010846.7 69226169.9 62447360.4 59362470.9 67064350.4 72061396.1 81442817.8 101867160.7 61492443.1 67726318 68996780.4 63545804.4 66758624.2 70977975.2 71731997.1 55542574.8 36398124.8 72477867.2 74064201.6 70949039 65686582.8 64908279.7 70908786.2 66226551.6 68187930.6 66195746 60757062.4 70812563.2 72193684.1 64682869.1 66664650.3 65495079.4 61839218.3 70393277.7 61315634 57840986.9 67741809.6 61316063.7 76151778.2 49659341.6 35596453.5 44750045.7 52501742.6 52242472.5 65019697.2 69474257.9 66822247.7 70477672.3 64858201.8 66792927.1 66551653.5 69636307.6 63856475.7 64514802.9 58739887.8 66824114.3 62399379.5 65988756.5 63834212.9 67897631.1 63796110.4 66824730.4 66101327.4 65744612.1 53296667.5 54176841.1 71609958.8 64256852.9 66496920.3 64361828.3 65187584.2 65745458.3 65187648.9 57788729.5 65016653 63353943.5 144055422.5 62968831.1 63871020.6 69222056.5 69585085.6 63472642.7 66635276.1 62044116.7 64960873.4 54071560.3 52561579.9 47498580.6 66806216.6 191.0403_76.3 C18500 Etobenzanid M+ACN+2H Unique NA 191.0403 76.3 4 191.0533_26 0 5837261.8 24837164.8 22468257.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24908864.1 24450560.3 0 0 0 0 0 0 0 0 0 0 0 6741465.4 0 0 0 0 0 0 0 0 0 27206541.4 24795645.7 7116499.9 9212920.5 25662073.8 24102740.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25082638 25071710.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8245661.8 0 0 0 0 0 0 22879207.3 24279965.7 8908666.2 9446238.8 24139833.8 25914670.8 0 0 0 0 1780576.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25513948.2 0 0 0 0 0 0 0 4841323.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24175932.9 26189253 9958815.3 12496483.6 24134197.7 24620153 0 0 0 0 0 0 0 4520703.5 4502691.9 0 0 0 0 0 0 4490031.5 0 0 0 0 0 29054374.5 24605286.5 0 4534384.4 0 0 0 10688490 0 0 0 0 0 5043468.5 0 0 0 0 0 0 0 0 0 29807300.9 17561186.4 13270148.9 5586310.8 24601989.4 23135392.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25766243.5 23409523.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22826334.9 25615019.2 6104998.7 0 191.0533_26 C00944;C04049;C05601;C06201 3-Dehydroquinate;3-Dehydroquinic acid;5-Dehydroquinate;5-Dehydroquinic acid;4-Hydroxy-4-methyl-2-oxoadipate;4-Hydroxy-2-oxo-heptanedioate;4-Hydroxy-2-ketopimelate;4-Hydroxy-2-oxoheptanedioic acid;4-Hydroxy-2-oxoheptanedioate;24-Dihydroxyhept-2-enedioate;24-Dihydroxyhept-2-17-dioate;24-Dihydroxyhept-2-enedioic acid M+H;M+H;M+H;M+H Multiple InChIKey=WVMWZWGZRAXUBK-SYTVJDICSA-N;NA;NA;NA 191.0533 26 3;3;3;3 191.0663_91.9 4803754.7 6605115.7 8169584.9 8015557.6 5553715 3981192.1 3957574.8 5613000.3 4079813.2 3623198.5 4013990 1724344.3 2923552.1 1548086.1 4248808.9 661089.2 3946764 4282863.7 5668598.1 5118545.2 4621675.8 4759518.2 2930192.9 2975836.8 3616600.7 8102409.1 8857287.2 9035913.6 12207299.8 5423451.3 4603741.8 8391299.4 2789056.5 2566437.4 3182023.9 3102077.5 719102.7 2710182.4 1886844 3076615.4 1269464.1 491188.2 2991129 4214885 4518117.4 6406802.9 3737727 3079140.2 4982194.2 5079372.9 8875713.4 9146846.1 8791887.8 10422965.5 2691327.9 4098527.8 2941270.2 2991504.7 3760189 5595805.1 8496449.3 13385145.6 6276510.4 2402464.1 8193299.1 6511037.6 3600439.7 4936306.7 5060813.3 6496207 9044768.4 2962518.7 3040470.8 3903106.2 7387913 7151734.9 3202170.5 4475890.7 3656387.6 10115399.8 3796739.4 10925795.7 5382978.1 2269050.7 2351010.7 2984607.7 2534402 2574797.9 5477980.6 2427479.7 3302948.4 2473262.8 3682634.6 2436483.4 2382638.2 3160316.7 4251330.5 4259600.9 4425456.4 5721670 9228978.5 6053258 6225189.8 5117143.9 5347429.3 3989464.6 3784522.2 3414792 3241515.4 6232606.3 5152343.7 5951744.5 6795530.3 4816258.9 6995656.7 4018434.9 3108278.9 2066347.2 3267052.5 2345899.9 3095626.7 3087240.8 2803072.6 5267354.5 3114220.1 2389250.3 7869180.4 3175926.7 3250081.9 3162471.4 2199811.1 4364799.5 3877978.5 4191983 2124922.5 4182616.6 2644961 4164173.4 3151586.1 2967663 3691975.5 3815708.9 3649821.8 2732640.4 3606591.1 4358626.6 9212553.3 8914642.1 18032669 4992512.4 7255303.6 587084 3703616.5 2173210.6 3988814.4 1615825.4 1537846.9 2582955.8 2268691.2 4285647.3 3875359.5 3273334.3 3077394.7 1406780.3 1362951.8 8979498.9 2409778.6 2060260.3 3999083.8 1856531.8 3103069.5 3624290.8 3378828.9 9546321 1274828.9 5126734 7463039.9 8586166.2 10562371.5 7910790.7 6871884.9 5783799.2 2214165.4 3931780.9 3606169.8 4469570.4 4711374.2 3177420.4 12242961.7 3003117.8 3268522 5151274.4 4357496.8 4616766.2 4129951.7 4321623.4 5677705.8 4369874.9 7379074.9 8573733.4 5136383.3 4696569.5 4433496.1 3815719.8 5639494.2 3786508.1 3878723.8 4970809.8 4444053.1 4735102.8 4702414.2 4648569.3 13469706.5 6480021.7 7142205.9 4715947.3 4127398.8 6139650.3 2679493.6 6064247.7 3004648.5 4697876.6 7738383.7 6641677.3 5419484.6 13573048 4657680.3 6573103.2 1976416 3216410.6 4533877.2 2840028.4 2158965.6 1461325.2 0 1593235.1 5511443.3 9452230.2 3800210.3 2379312.4 2835835.3 1937440.8 1185601.6 2644565 2372862.2 2116179.1 2544580.9 191.0663_91.9 C05829;C08266 N-Carbamyl-L-glutamate;Carglumic acid;L-alpha-Amino-gamma-oxalylaminobutyric acid M+H;M+H Multiple InChIKey=LCQLHJZYVOQKHU-VKHMYHEASA-N;NA 191.0663 91.9 3;3 191.0767_111.9 8059226.1 10689540.9 9079975.9 8768043.4 10627690.9 14277780.8 16499237.8 11385050.2 14372665.1 11213600.7 14712284.8 13084991.1 11793476.5 15530210.5 16171251.7 12721176.8 14595007.9 14920766.7 14168349.3 17652805.6 15005738.7 12810804.7 11379630.5 11068869.5 13116340.9 9422082.4 10487635.7 11648704.2 14699045.5 13566106.2 15637269.6 14758270.1 13046044.5 10715849.1 20829860.2 11075597.5 12470614.6 13999327.6 16757386.8 13623598.1 11258553.1 9978238.1 15390502.2 8901035.1 9877940.4 12893685 9669849.4 7634361.9 9322268.7 7481942.7 5765060.7 6425947.8 6428440.9 6729113.9 15598200 14504662 12458495.7 13357860.1 12538786.3 14258522.7 13195548.1 16844947.8 15553172 15190944.9 13473952.2 18091341.8 15898517 15008514.1 13154727.5 16988023.2 14013497.5 12416549.5 14095702.7 13691840.3 7426105.7 8409077.3 11921927.7 14505960.9 12844540.4 13984717.6 9834044.1 7311520.6 16973874.9 14472407 13988046.4 16133588 13127341.7 11601878.4 12237937.3 11891111 13122903.7 9353130.6 9522696.5 11591057.2 15201957.4 11355501.3 12007082.6 8904444.8 8034919.1 7911988.5 8970504.8 9283117.1 9117892.5 16961433 13268664.2 12281932.6 17438656.1 12941925.8 12548986.4 16318723.6 17171637.4 13428987.4 16360862.2 10918364.4 17452480.5 9147751.1 11562846 12029337.4 13334276.4 11062009 10499462 16099417.7 11198606.2 9100480.4 17859181.9 11101905 11998208.5 11535468.3 15185246.5 13352348.6 12559844.4 10637799.1 14978455.9 13070036.3 12164851.2 12880939.1 16318803.9 3535556.9 14165924.8 10952370.2 12842242.5 8935592.6 11456408.9 12217565.2 15056864.1 18874750.3 11122625.2 11082112.5 6464232.1 7550975.9 7766834.6 5121727.3 12103179.5 12992082.6 14623516.8 12680605.3 11223337.5 9534688.5 8737700 13926059.9 13612361.9 13784306.9 10210726.4 10890907.3 17377436.9 17537251.7 14007176.5 12168192.5 16465284.2 12520654.4 12112438.4 11457573.9 14177559.6 7607266.2 6987917.8 15016414.6 11727274.3 19064492.5 15425035.4 16513315.9 15780514.7 11295272.5 14774938.1 12156558.5 13173150.4 13861544.4 11930349.4 11092617.6 13431473.5 12145873.4 14213152.7 14641277.8 11914692.8 17023275.3 14968518.4 15152288.5 10854454.9 7904749.1 7995066.6 7900748.2 8276548.1 8195777.3 13335885.7 17902648.8 18712852.7 15168980.8 14576813.4 17403188.1 14877492.5 11325853.4 10945724.6 12624375.6 13297834.6 16437651.6 13188013.5 15032282.8 12474860.7 15233545.6 12775510.9 16609588.9 14551652.8 16710208.7 8246161.8 7918161.1 17364543.5 15102207.7 16528654.5 15177991 12701271.4 14513719.1 16669525.8 11626309.1 12305520.1 11515704.4 14188896.8 11417610.5 9897655.6 14439554.6 10470549.5 13163163.7 12152358.5 13805022.4 12677639.5 8127889.3 7239179.2 7660343.4 9645446.9 191.0767_111.9 C05194;C07436;C10019;C10199;C10527;C11261;C12225;C18599;C18840 Dihydrochelirubine;1314-Dihydro-5-methoxy-13-methyl-13benzodioxolo56-c-13-dioxolo45-iphenanthridine;Phenoxybenzamine hydrochloride;Apigenin 74-dimethyl ether;Apigenin dimethylether;Afrormosin;Sayanedine;Amitrole;3-Amino-124-triazole;Aminotriazole;2-Amino-134-triazole;6-Oxochelerythrine;Oxychelerythrine;12-Dimethoxy-12-methyl-(13)benzodioxolo(56-c)phenanthridin-13(12H)-one;Coumafuryl;Fumarin;R1128A M+H+NH4;M+ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;2M+Na;M+H+NH4;M+2ACN+2H;M+2ACN+2H Multiple NA;NA;NA;NA;InChIKey=JSDXTLJPMLRQOB-UHFFFAOYSA-N;NA;NA;NA;NA 191.0767 111.9 4;4;4;4;4;4;4;4;4 191.0896_28.5 0 0 0 0 0 0 0 0 24729076 0 0 15777512.3 7399082.5 0 3512217.5 0 0 14532040.5 0 0 0 9767455.5 0 0 3054562.1 0 0 0 15618643.1 0 0 0 4695284.9 0 0 2617295.2 2922151.2 10005842.8 12161622.5 10081233.4 13017193.3 471634.9 0 0 6728599.7 0 0 17069500.7 0 0 0 0 0 0 0 0 0 0 2081100.1 1982454.3 4112334.1 14607103 16709772.5 0 6130469.2 2258879.8 0 5035957 852116.7 1435188.6 14567918 0 0 7149123.2 0 0 0 0 8660184.3 0 0 7049848.4 0 4491894.5 0 0 18157809.3 6243189.6 7036166.2 782870.1 19722718.7 0 740207.7 5999986 8172720.2 3026964.9 8035185.5 0 0 0 0 0 0 0 0 0 0 0 4566024.6 0 2594580.3 5493621.5 604950.8 15155139.6 0 0 0 6385735.4 1587401.3 1806215.9 3757470.1 3240993.9 0 0 0 0 0 0 0 0 5990239.7 12425806.6 2358234.2 13995184.5 0 12301093.6 0 0 1306999.4 805312.4 3855310 0 10411756.4 6247977.6 12557264.4 0 0 0 0 0 0 0 0 12044663.5 7891806.7 0 2362909.7 1005635.8 0 0 1952759.5 2391749.4 3332206 8723368.2 19111482.8 0 3395001.6 28052617.3 0 3037369.9 0 9502583.4 1183022.7 0 0 0 22066547.7 0 847632.5 0 10963496.9 6146452.5 12351196.5 0 0 373210.1 2702376.9 7068724.8 498961.3 0 0 1543803.8 0 0 1841736.4 0 0 0 0 0 0 0 0 5418710.8 0 0 8700493 0 3536762.1 59869446.6 3877131.1 4483187.5 0 3744600.6 3579057.2 3402436 3419212 0 3560621.1 0 0 0 0 0 4265329.2 0 5267934.4 3224221.4 0 5808581.4 0 3258418.2 3054404.1 0 0 3064639.7 5570215.9 5754524.9 52937994.5 3646199.6 8713201.7 3864750.1 0 0 0 0 0 191.0896_28.5 C07437;C09348;C12345;C20635 Phensuximide;67-Dimethoxyisoquinoline;Backebergine;13-Dimethyl-68-isoquinolinediol;Methyl (indol-3-yl)acetate M_[+2];M_[+2];M_[+2];M_[+2] Multiple InChIKey=WLWFNJKHKGIJNW-UHFFFAOYSA-N;NA;NA;NA 191.0896 28.5 2;2;2;2 191.1027_80.4 2693316.6 0 1377553 1227858.5 1078276.1 2479231.1 2193859.5 432450.2 1870353.6 2395362.4 3438575.5 914253.6 1604364.7 1356049.2 1068813.1 135506.5 1875509.4 2276344.7 9221549.5 3394714.7 2229363.5 2719278.1 1575032.1 3316665.8 1853752.3 1172870.6 833025.3 10562774.9 3892896.2 5412296.6 2160185.5 1175402.4 3413212 1310840.8 1552563.1 5124127.9 2377738.7 1211746.7 1014205.1 1684123.1 766229.3 96249.7 560370.4 2902530.2 3034869.7 3334370.8 746005.4 794980.9 936757.7 1443893.9 7200501.6 7878036.2 14411671.5 9660875.1 1502757.2 1461169.3 1460925 1557152.8 1467603.2 1709287.5 1700636.2 2592444.5 1599102.3 1353693.6 1983165.6 1918323.2 1629965.5 1482472.2 1712248.1 1720093.3 2719841.4 2236425.8 1430829.9 1393781.3 6968876.6 9359642.7 1305156.9 1706490.4 1843751.6 1685586.6 3364945.1 1637645.5 2044663.5 955811.4 1192023.2 1303274.9 1322626.5 1379399.5 1795694.1 1524523.6 1664216.6 2092337.6 1939211.9 1249291.4 921832.7 1532001.6 1150478.2 2668818.7 1740279.3 4947575.5 13695432.4 5327898.9 4049609.2 1280033.6 2051069.7 1332845.5 1230247.4 2096605.7 1063591.6 1827277.8 2185747.8 1925618.4 2395560 2665691.6 2147143.1 1118249.4 2673019.7 2613195.9 1621617.2 1107691.4 859819.1 4267215.3 1340280.1 895409 990664.4 1124512.4 4730374.2 1571982 1185065.5 1325800.5 887366.2 4253234.9 1481475.5 2000263.8 874710.4 2737235.7 676229.4 0 1407197.7 954485.7 1674821.9 1068949.4 1263294 952887.8 1696261.3 2407090.8 2957450 4968528.2 12502236.9 6745035.5 18725249.8 0 2232896.5 2250872.4 1909721 1172392.8 850054.6 1405890.3 1825900.6 2169169.3 1732356.6 1579776.9 1995144.4 1143077.3 2263980.9 2253923.9 1175212.3 1480708.8 3266331.9 1063605 1592081.4 1359658.1 1686199.8 1677543.5 0 2150229.2 3307191.3 3262681.8 1896941.5 1910420.2 2706405 1540834.4 1509575 1378464.1 2388860.2 1385725.3 2027062.2 975922.9 2337320 1799546.3 1673708.1 1684327 2200767.5 2362276.6 1846714.4 1500924.5 2372555 2179819.6 3016594.9 5529580.1 1904938 4536560.2 1960145.3 1260482.2 1004295.3 1409941.4 3094924.4 2145709.3 2345774.5 4002418.1 3174740.3 2172514.9 3522762.9 3895477.2 4118115.9 2052461.6 2707175.4 4939874.8 481766 1154659.2 759370.6 3271230.7 4494053.8 5866163.7 2072569.9 2053981.3 7404541.8 3020382.7 1323186.1 706062.5 4609905.3 2652273.3 585228.2 1168951 0 271236.2 2210690.4 988001 4107563.8 307086.2 2402130.9 1344889.8 470756.3 0 0 749210.6 1327034.2 191.1027_80.4 C00666;C00680 LL-26-Diaminoheptanedioate;LL-26-Diaminopimelate;LL-26-Diaminopimelic acid;meso-26-Diaminoheptanedioate;meso-26-Diaminopimelate;meso-26-Diaminopimelic acid;meso-Diaminoheptanedioate M+H;M+H Multiple InChIKey=GMKMEZVLHJARHF-WHFBIAKZSA-N;NA 191.1027 80.4 3;3 191.122_74.7 0 581512.3 0 0 0 0 0 0 565832.8 240274 318192.6 0 0 285297.9 278464 0 0 94897.6 143248.3 0 275359.8 0 0 0 603445.4 0 0 232868.3 1237010.3 290214.4 0 0 0 201329.3 287669.8 0 0 118247.9 81878.1 0 216913.1 0 337691.2 0 370868.2 100026.7 0 88182 243922.7 0 227040.9 0 0 0 161866 465588 0 0 0 0 199446.2 252141.3 584690.5 135426.2 0 537083.3 335472.4 0 282594.2 0 0 210168.1 141403.8 391049.3 0 0 0 0 366885.5 0 214404.4 336737.4 0 114681.2 116417.3 253926.1 116346.5 0 335892.7 1105059.8 164794.3 0 177524.5 0 128158.8 0 0 0 0 0 0 0 0 0 246217.6 175664.6 0 280047.9 122264.8 201135.4 557616.2 0 256911.8 183481.7 0 777985.5 0 0 573588.9 108826.1 0 0 0 0 197762.2 150574.6 392856.8 166985 0 0 132135.5 424888.6 0 0 0 185385.4 1264514.3 0 790056.5 0 102066.8 233348.5 0 147981.7 183153.2 198333.3 373628.7 0 0 0 0 0 0 0 0 0 0 0 173847.7 342840.5 201337.7 259427.6 1620279.8 224305.8 180888.5 0 149721.7 278577.3 415769 0 0 0 0 0 0 466333.7 526311.5 146021.3 338262.9 217696.3 393357.6 158416.1 252386 450020.6 0 258433.4 256914.5 154133.9 0 0 296381 269543.1 279293.8 0 244387.1 0 0 0 254529.4 228695.1 0 0 0 190622.8 276268.9 0 445389.8 0 0 0 0 0 561640.9 234774.5 523972 165165.9 146330.4 468374.7 0 214366.3 0 106905.7 0 0 102038.2 1203402.2 292070.7 602673.2 427546.6 148628.3 418782 94526.6 0 329870.3 0 123747.2 225109.5 951312.4 0 0 131564.6 188534 0 0 142968.3 0 0 191.122_74.7 C18943 Prothiocarb M+H Unique NA 191.122 74.7 3 191.139_84.6 3335958.5 2738068.2 1678762 1842290.4 2876644.8 2524837.1 4760344.1 2692471.4 3855964.8 2954492.5 2596855.4 2836967.2 1639182.1 3076518.1 2811727.1 2115113.4 1689272.1 2357723.6 2452030.5 4284681.9 4381693.4 4832909.6 4199088.5 1943726 1733202.4 1939816.2 2005966.3 2626750 8756427.8 2820574.9 1787851.4 3881845.7 2494329.7 3510049 4200557.3 2700809.4 1430836.2 1435199.3 2247826 1446383.8 2154869.2 2576900.7 2250960.5 4081295.5 3497585.2 3885761 4084955.4 2751293.4 1304603.5 1811654.5 3045163.1 4674509.4 3707086.4 3483106.9 3630599.1 2899519.9 1585019.7 2172131.1 5511735.2 3363417 2765457 3941882.8 4478911.4 4260246.4 3687318 3006053.5 2082231.4 2278583.2 7347126.5 3244115.7 2138999.7 2926734.3 2304296.4 3442038.4 3976289.4 3122820.5 3888902.4 3994888.8 3989249.8 2517322.1 3908807.8 3595295.4 6058134.1 1147154.3 2130978 1944222.7 1611631.3 2593768.1 2268564.4 865619.2 3240686.2 2059786.6 1866747.5 1952308.1 1214276.7 3505069.6 4659405.4 1647650.7 1144098.3 2966402.8 3234267.7 1569317 1344143.8 2484950.7 3929534 2934229 3144875.9 3477182.7 3502657.8 5186726.9 4187737.1 2504612.4 4261754.7 4437049.4 5188058.3 3124000 1348014.6 2004303.2 2573963.2 2817981.4 1594772.3 2787793.1 2044244.3 1168115.7 2343325.1 2837479.1 7566796 1956772.7 2328439.6 2862957.3 2796969.1 4739022.2 2085432.7 1831498.1 2916895.1 4619825.9 2077455.2 0 3006116.8 3309501.9 2826932.6 3001178.2 2162945.1 1564384.8 3246254.1 5638996.6 2573865.5 2696750.3 5838275.9 2894973 0 0 2498614.6 2375262.1 3212914.4 990890.6 844440 2377242.1 1658546 2063031.4 1674025.1 3079385.1 1281579.3 1594722.8 3646237.3 6706515.8 2936085.5 1882155.3 2422836.4 1242491.4 4003283.1 3596013.5 1692128.3 4737332.3 387965.9 4128801 2525971 3947942.9 4357254.7 4713372.8 3553939.9 4411869.3 1380994.5 4081523.8 3346149.9 2408195.5 3866499.2 3163149.3 5449494.8 2054604.9 2312234.8 2950830 3498007.6 3595584.6 3659773.4 3231807.2 1629448.9 0 2757493.7 2787480 1869096.1 1388417.2 3559368.3 3569320.3 3045063.3 3456888.8 3497221 5629125.4 3399468.9 2325644.3 3216991.9 3078366.9 5455390.7 3721486.8 3915793.6 3929571.5 3458407.1 5666402.6 1629097.1 2584211.5 2262805.6 5051315.3 3273933.8 1979622.9 4878156.4 2598631.3 4091611.4 3616251.7 3488583.7 2598463 4438983.6 1956632.8 1662005.6 2851768.8 6890573.5 1780070 2975411 2260356.1 1978768.5 3005158.9 2852459.3 1857426.1 1353816.2 647636.3 1008464.8 1530678.4 1447924.8 191.139_84.6 - - - - - 191.139 84.6 4 191.1431_23.6 736236.5 6980628.8 257761.3 1715351 5632911.6 3038532.9 0 461322.1 380494.7 245383.1 3550403.9 323780.5 266552.2 2065567.5 0 1452208.4 195500.8 3290437.2 4042759.5 327248.1 495435.2 232642.4 775431.7 1768425.9 1042675.5 1069022.5 0 2698454.5 200375.6 4308953.3 706965.8 3304775.3 4145004.8 263994 362908.4 1360093.5 3074164.5 659831.1 2093844.6 1120081.6 2525026.8 3195597 813814.1 1322198 263337.7 1550558.8 1945996.8 316082.9 153245.9 0 0 0 0 0 2562348.7 3993438.9 2210737.6 7964429.7 1106241.7 402966.8 3159032.6 1904733.9 1098807.9 2858809.6 350114 1050521.7 1376775.3 269147.6 1408995.9 374931.4 2471131.2 232250.2 1060248 537644.6 0 0 0 275709.6 747844.9 2205219.6 1552230.8 2690683.5 1141804.1 933687.1 476533.8 758026.4 3528710.4 267417.4 883190.3 2813750 263174.1 4553510.4 369675.4 429194.1 357969.2 1167039.2 685431.6 0 211651.8 460692 0 0 0 809428.2 1290950.4 459486.7 304055.7 81909.8 1627050.2 126447.9 107783.9 2943884.5 651328.5 2561336.9 2997777.2 19315.8 4073210.4 1668759.2 155131.1 604227.2 97003.8 4939610.8 90498.2 0 1779768.3 3510074.2 1233440.5 131427.2 1251721.1 270292.8 336600.4 45935.9 3912200 2732376 2876038.2 3168281.4 606538.6 102331.9 3159317.6 2657395.2 1224266.8 2439540.2 822534.8 50612.3 1129033.6 2669304.7 5174371.4 5430119.3 0 0 0 308392.3 4954339.4 2996179.8 49171.2 3263744.6 2603010 2092336.5 190244 432583 304664.5 883667.5 389129.4 4212451.5 2437047.2 134527.3 1426733.1 176965.4 3346950.7 2765366.3 173959.5 519851.2 169829.3 0 145822.4 3881533.5 3719423.6 1264969.7 383996.9 2104045.4 6167427.9 235564.9 226136.4 114442 166150.6 1025958.6 650645 2987517.1 568319.5 2815400.6 762302.5 2338779.3 2473898.4 246372.8 4268115.4 555680.1 630185.7 2262883.1 351102.9 247633.3 1474883.3 0 333542.1 4967745.1 1452185 392351.5 4233349.1 0 418600 1463590.7 3463509.6 409128.4 2733607.8 1494805.1 3605348.9 355485.2 1260646.6 358342.5 1058297 376797.5 477339.7 2610877.2 0 170292.3 4989078.2 255417.9 4714768.4 575640.8 475807.7 1722877.8 551083.1 5448258 1029957.7 982706.3 771844.8 2071890.5 761460.5 933224.6 3846907.1 482904.6 1290922.2 1315116 365995.9 0 153165.7 269107.2 453176.3 191.1431_23.6 - - - - - 191.1431 23.6 4 191.1472_30.3 0 0 0 0 0 0 0 0 0 436887.4 0 0 0 0 0 1582357.7 0 777631.4 722753.2 0 806792.2 0 0 0 494509.1 0 0 0 0 0 0 2426127.9 0 0 0 0 0 0 0 0 4940560.9 0 0 1473462.2 1779844 0 1113174.7 0 0 0 0 0 0 0 0 0 0 0 0 0 510170.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1456435.6 0 0 1321478.8 0 1222037.8 0 0 4792076.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1493152.8 1405799.3 0 0 0 0 0 1635695.4 0 2510545.2 0 0 565045.2 0 0 0 0 0 0 0 0 1801569.1 0 0 0 0 0 0 0 0 0 0 0 0 1036435.2 611946.6 0 0 4898366.7 0 0 809596.1 0 0 0 0 0 0 2744647 0 0 765757.4 415390.4 2673068.8 0 0 0 0 0 1169253.2 0 0 73526 0 0 2614721.1 0 0 0 0 0 0 0 0 0 0 1098310.5 0 0 0 0 2381442.6 0 642225.3 0 0 1441263.8 1582685.7 0 0 554117.4 0 0 0 0 0 0 0 0 0 0 0 5401080.3 0 0 0 895646.1 654425 1203892.8 581587.7 1305454 0 0 0 0 0 0 2199870 0 0 1408375.8 0 0 0 0 1512729.1 0 968200.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.1472_30.3 C18863 2-(Octylthio)ethanol;2-Hydroxyethyl octyl sulphide M+H Unique NA 191.1472 30.3 3 191.1795_23.3 0 0 0 0 0 2696631.3 0 1944714.9 2184750.7 1954743 1396120.3 1813938.4 973902.5 386990.5 1135019.4 1879842.2 0 3504927.6 1506752.6 3222997.5 1080503.1 2080949.1 2214050.7 0 650798.8 0 0 0 996573.2 1997422.5 2113051.7 2219223.4 2669909.7 2079562.5 1912618.9 4806842.1 0 1720338.1 1805265.2 2518683.3 1152002.8 2732998.9 2102667.1 1319316.3 2001866.3 1444344.6 1773155.6 1848217.4 395093.5 0 0 0 0 0 2138282.3 2233715.1 2023301.4 0 0 2301324.8 1452622.7 4457271.3 533245.6 2281209.7 0 2796599 1481198.8 3197299 0 544893.1 1841000.7 2662712.5 1964039.7 1538777.9 0 0 0 0 1797078.7 1554944.2 0 3407652.1 1616338.6 675921.3 0 2113417.4 1847992.7 1944897.7 2222471.4 890582.8 1182526.4 789365.9 1758709.4 1604959.4 1443123.8 0 1121546.9 0 0 0 0 0 0 0 2777849.4 2975898.3 1100273.2 525661.2 2223775.4 1903273 1927054.9 1982147.7 1688604.3 2192693 2304207.2 1530753.5 2892046.3 750894.8 1559097.2 1579470.5 3128427.3 2981281.2 1840970 0 2531933.3 3063693.8 1675752.6 1202059.6 3284983.2 2478027.3 2016128 2252852.8 2167775 1082467.1 2679283.5 2059516.3 305250.8 0 524046.6 1958128.3 1586852.4 2483085.2 0 156100.2 1773794.5 3154593.8 0 0 2574844.6 529019.1 0 0 1423268.3 0 1729406.9 1849594.8 0 1361114.3 1619540.2 2228962.1 1980351.4 2494495.7 859274.7 1564693.7 1676748.6 5316469.5 1515773.7 2485800.4 2725251.8 2100756.1 1831029.4 1633329.2 0 0 0 0 1406779.3 2888843.3 2981185.3 2592414.7 2457852.3 753304.1 2856000.4 2306989.6 0 1930254.7 3559364.7 2382721.7 1454450.2 0 1080310.8 1538200.8 1186381.5 1372356.5 2846371.8 1575361.9 0 0 0 3966602.5 0 0 1161362.2 1217571.3 0 2148771.8 1711834.2 0 0 0 541477 2062054.7 2226439.6 1036720.4 1883582.1 1118298.4 2606995.9 352421 2056945.1 1128058.6 1082388.5 2738002.8 0 0 2521785.7 1278265 1741272.7 1462923.9 2967778.6 3343313.1 3221630.7 3094932.2 1502133.9 2552199 1088764.7 1641663.9 1423438.1 2264829.7 963371 2760760.8 1877386.7 1636855.6 1703833.4 0 2159521.3 0 0 191.1795_23.3 - - - - - 191.1795 23.3 4 191.5551_117 0 3187292.5 3159552.4 2699629.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3010487.1 3119979.2 0 0 4780509 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5227282.2 0 0 3797622.5 1820981 4014065 4685235.1 3951864.6 6777843.7 0 0 0 0 0 0 0 2404204.7 0 0 4934886.3 0 0 0 0 0 0 0 0 0 4113752.3 3688536 0 0 0 1285261.5 2934495.6 0 0 0 0 0 0 0 0 0 0 0 2604356.9 0 0 0 0 3275094.6 2483954.6 3750049.8 3666200.5 3128903.7 2860577.5 0 0 0 0 0 0 0 0 0 0 7091682.8 1511623.7 0 0 0 0 0 1303954.5 4535003.4 0 3118688.2 0 0 0 0 0 0 0 3167005.3 0 2828829.5 0 0 0 0 0 0 5316820.3 0 0 0 0 6300395.6 3851116.2 4389582.3 3676411.3 3503841.4 1915355.1 7351179.8 0 0 0 0 0 0 0 0 0 0 0 0 6651071.4 0 0 0 0 0 0 0 0 3109166 2376696.3 3436564.5 0 0 0 3238531.7 0 0 0 0 0 0 4716754.7 0 0 0 0 0 0 0 0 0 3160017 2679232.8 3339625.2 3653585.9 2115136.3 2446508.3 0 0 0 0 0 0 5085175.9 3216981.2 0 0 0 0 0 0 0 0 0 0 0 0 4001365.2 3453703.4 0 0 0 0 0 0 0 4198358.1 0 0 0 0 0 0 3448102.4 0 0 0 0 2837396.3 3244103.2 2762258.1 0 191.5551_117 C17400 Asparenomycin A M+ACN+2H Unique NA 191.5551 117 4 191.9097_54.1 6424352.7 2886924.8 3129552.7 2952203.4 2867107.3 3267396.9 3960374.3 3911398 3917420.7 4107962.8 3616752.2 3367946.1 3664721.6 3645707.1 3907736.2 3130412.3 3804064.7 3432792.1 3596389.9 3659481.2 3928664.4 4222134 3402180.4 3227289.6 3890398.3 2782769.7 2970385.4 3359638.2 3986524.6 3622650.6 3784218.7 3441586.4 3761119.5 3961283.9 4518099.1 3310206.5 3293504.2 3554600.4 3386251.4 3464976.6 4654737.3 3507878.4 4662674 3554912.2 3529076.1 3755139.8 3495613.3 3222389.4 3374224 3209666.3 4160625.2 2672887.9 3009769.5 2779042.5 4035829.9 3415184.6 3347025.6 3477583.7 3576224.6 3811390.3 3644349 3612201.2 5134718.2 4498467.5 5922161 4054884.7 4051512.8 3605904.3 3778344.2 3593204.7 4259349.7 4160309.1 3357209.7 3992389.4 2765764.4 2628872.9 3636705.9 3660462.5 3629668.3 3527757.9 4332089 3871482.6 3710651.1 3302023 3772005.6 3516345.4 3558463.8 3585467.4 3728382.9 3451815.7 3369377.2 3125067.5 3138195.7 3483106.8 3656334.9 3984443.6 3740838.7 2707954.8 2955297.2 3240433.7 4032752 2510299.5 2616097 3947795.6 3441674.1 3282649.9 3647387.1 3580189.9 3677230.4 3912809.6 3480545.2 3510729.7 3293583.2 4021610.3 3307862.3 3015134 4214445.4 3712298 3543288.1 3743203.6 3317752 3556417.3 3125747 2766302.1 4113582.2 3463018.1 3860281.9 3145150.7 3718854.4 3245692.2 3637368.8 3648973.3 4148780.3 3392967.8 3790761.3 3568590 3612280.8 0 3501031.1 3504665.5 4036505.6 3802698.2 3908317.1 3350780.3 4769638.2 3471214.9 2642614 2997955.2 5697325.5 2605669.3 2006871.8 3317873.4 3077913.2 3411655.2 3043714.3 4297689.6 3161100.2 3106578.2 3409827.2 3534656.8 3096559.6 3046012.7 4245904.9 3457454.3 4119225.3 3804545.7 3814832.6 3896935 4446295.8 3847230.9 4162506.7 4205028.8 3879717.7 3013489.3 3091829 3563932.7 4664287.8 3718855.2 3617351.7 4480659.1 4240066.8 3836334 3559445.9 3492976.7 3571978.6 3499650.2 3506801.2 3253875.6 3980364.2 3248029.8 3955065.4 4035247.4 3863936.1 3992471.2 3583811.3 3551343.2 4947686.4 2606875.8 2782687.3 3282475.5 2559931.3 3297452.1 3959693.3 3512052.8 3813771.7 3962474.7 3691602.3 7089834.4 3728422.4 3769757.9 3478594.6 3842090.3 3929830.4 3729224.3 3331401.7 4150907.5 3576864.2 3784821.9 3307155.1 3601364.1 3609822.4 3384389.9 2955838.1 3018167.8 3485974 4029968.6 3673864.4 4054291.6 3574397.8 3517692.9 3607383.9 3261267.2 3746930.1 3662052.9 0 3202619.4 3801003.2 3834453.1 3591942.7 3524771.6 3847408.1 3387477.2 3946401.8 3287019.8 3273717.2 3295895.3 3436326.4 191.9097_54.1 - - - - - 191.9097 54.1 4 191.9267_238.5 593394.4 0 0 0 756052.6 674433.8 660652.9 796248.1 894178.7 1037169.2 649036.3 472434.2 894200.3 692878.4 501437.6 1119913.5 1097231.6 716951.1 904651.9 1347568.2 678222.9 898548.4 1100628.2 794987.3 699987.5 0 0 988605.7 1055312.2 1307514 1036672.8 725012.7 843982.9 1257074.3 144518.6 878648.5 966509.9 583712.1 594187.1 264339.9 884273.4 1006390.8 916127.5 740827.3 774780.6 757182.3 609976.5 624637.6 550838.2 0 0 0 0 0 651414.4 919146.3 952697.7 837789.2 880475.7 584591.8 899878.7 386993.8 558914.8 983155.1 1100147.1 933616.3 778437.4 666720.4 610939.4 744087.7 1190875.1 681295.4 460102.2 648637.1 0 0 776093.8 580739.9 431960.8 926501.9 751360.7 871577.2 724158.4 744102.6 1340051 1035902.9 598112.2 1163115.4 453110.8 848543.4 906714.9 545393.3 1004924.4 1119180.8 1192340.4 186002.9 899117 0 0 0 0 0 0 1036403.4 932255.3 936313.5 675952.7 588500.9 1196927.5 554762.5 849404.9 964213.1 482156.6 1080558.5 986219.7 813396.5 826330 830632.9 841138 1154583.5 1094374.5 778758.6 1189548.2 1078452.7 567732.5 1060526.3 298718.9 626958.2 951123.7 484017.8 1020970.9 1389841.6 998168.4 500411.9 1070721.6 0 1003507.7 346385.2 469079.2 999260.4 1103487.4 1121378.2 713944.2 961556.3 0 617653.2 0 0 0 1018446.2 1242729.1 1215496.9 506323.1 938563.4 676636.5 1358715.9 591505.4 666501.3 1114807.2 790525.9 1397781 842464.8 1143107.9 1235953.2 961494.8 885773.6 785535.7 811824.3 908769.1 472468.6 1091103.9 674208.2 1231268.4 0 590651.1 844176.4 584249.7 701329.7 644986.8 946014.3 356515.3 702208.5 1244356.1 686080.5 1061423.2 429454.4 570876.9 882047.2 895476.3 728307.3 889964.6 577240.9 474704.3 606434.7 669400.8 801882.2 0 0 0 0 0 0 646457.2 1348303.5 811867.7 1133597.5 725846.2 611275.3 296618.1 574704.7 742240 397986.5 704897.2 1184464.3 418652.4 884114.6 528678.7 0 954122.6 771105.1 577659.7 743135.4 0 0 1182206.9 739454.8 1145146.7 943246 816712.3 902720.7 576744.3 558363.1 745919.5 547022.1 0 1125158.5 1186717 962887.3 828603.7 969984.3 964916.2 963834.4 1035471.3 0 0 0 1128373.9 191.9267_238.5 - - - - - 191.9267 238.5 4 191.9581_17.4 391612.7 339407.5 0 904453.1 419931.5 671571 430190.4 475871.9 437254.6 432884.9 414169.1 397416.7 431004.2 382622.8 402783.5 541626.3 479227.1 702223.7 606437.6 447666.2 550861.8 401270.9 449656.7 325443.9 385368.6 0 340610.2 414290 434436.3 253990.5 396279.3 375643.2 0 494572.3 417632.6 618231.3 573774.2 350336.1 467016.5 0 290470.4 300629.6 182661.4 283139.2 4954805.8 202657.2 0 236249.6 303229.8 0 0 0 0 0 0 355426.9 0 388486.4 353776.3 0 331768.2 0 433523.4 0 0 353515.2 365292.1 0 0 458740.6 0 0 429538.1 358269.3 0 0 0 0 383355.5 361403.5 0 0 0 0 0 382138.5 0 386452.7 378292.4 331662.5 0 0 0 419036 0 0 0 0 0 0 0 0 1261128 0 3535048.9 0 0 0 0 3479462.1 1690728.9 60494.2 0 0 0 840335 0 0 68585.5 25736.7 88747.9 23105.9 1155157.3 0 49023.4 0 123625.9 51784.1 63344.1 0 36109.8 0 0 1411958.4 71852.2 29771.8 0 132723.6 57752.9 0 66350.7 0 0 46193.1 1405916 0 0 0 0 0 0 68316.1 0 1469304.8 0 44359 80549.6 963622.6 59732.6 0 0 49882.4 42745.6 30816.3 56675.3 50120.9 93356.3 2605835.8 0 51278.7 60244.4 0 0 682067.1 3417070 59384.2 0 0 61184.5 0 0 1644410.6 49419.6 0 0 0 0 0 61782.1 3127852.8 2110807 0 93172.2 0 50207.9 1387602.9 0 0 0 0 0 0 0 4043680.8 0 42800.6 0 0 0 0 51066.2 0 65234 0 0 18012.6 0 44883.9 0 0 0 0 0 0 1546561.3 39789.2 7656.6 0 6800.7 0 0 0 58097.5 977819.9 1826667.5 6993.7 621.6 0 0 33044.3 1750513.5 28906 1548453.8 0 1420595.4 0 0 191.9581_17.4 - - - - - 191.9581 17.4 4 191.9775_68 1439056.9 3861483.3 1289682.2 1405047.3 2313454.4 2185089.2 953653.5 2306858.8 1450742.9 0 2136226.1 1183664.9 875710.9 1438506.5 826912.3 106611.7 621309.4 279223.4 0 1845137.2 0 994996.6 1414742.4 1136778.3 1819510.9 1388373.9 1086334.7 2998994.8 1823988.3 1828165.8 1456590.4 2012891.9 549797.6 1493573.2 2161351.7 370536.2 1461729 1013912.9 1192703.9 697102.7 235018.6 357787.2 1795253.6 1037490.3 1109824.6 1255613.5 953286.5 2221505.1 1165717.9 1228879.4 1468885.7 5650010.9 2765720 1208813 934664 758881.8 818231.3 1035761.8 953746.8 1129476.8 1488959.6 2596625.6 1191698.9 550210.2 1469059.8 1080976 1821845.2 745285.3 941699.8 1179984 957334.2 831990.7 1202477.2 1444734.1 1659154.2 1539309.3 381009.4 953574.2 1604721.4 1412070 1613290 1218658.8 1008634.8 817162.8 603046.3 1672525.6 1306418.7 3094600.7 1591153.7 830744.7 879382.6 1885710.1 984336.3 470272.7 719868.2 1368549.4 1423607.2 1716478 994617 1388602 2020570.3 0 1789732.9 547947.1 909300.1 2767678.3 2603349.1 780443 1162997.5 1562652.6 820447.7 722124.2 1122697.6 2024159.7 1163251.7 147127 316668 932895.6 157481.3 819116.8 1159432.3 1498055.8 1198963 1312122.1 637146.1 1193440.1 1467884.3 1550501.5 2279535.7 2106609.8 702190.8 835293.2 1139188.2 1293030.8 705328.6 504469 468130.7 1244628.1 1455913.5 627021.7 1827337.5 558035.5 1301452.4 835190.1 2090900.6 2168246.8 2529366.2 2285455.5 3753624 2043068.6 2406284.5 414096.3 931096.9 746816 2028637 728336.6 812447.6 1003326.3 973814.5 1279616.7 1195053.4 944425.9 1235702.8 797939.8 1270971.9 768035.5 893285.2 1187787.6 966714.7 1170390.2 1704197.6 1167295.9 702515.2 1432845.1 863718.5 1382147.7 1368946.5 1352980.5 693700.8 1233431.8 1632430.4 0 1136517.6 967768.5 1350942.4 677490.7 1243228.3 646172.5 4707832.5 987214.6 787283.8 1143548.1 1247357 1592028.6 1786484.1 1377734.1 4939992.4 1065196.5 1985421.5 1640620.4 0 1016386.2 908443.8 993571.2 927031.1 1360412.4 1559394.4 1309223.5 1140926.7 871588.6 1285084.3 1265496 1758953.2 1572814.6 1497103.3 1240667.8 815619.9 1429613.6 1166265.6 1582330 1046311.3 1291823.9 2468814.2 1387521.4 1429432.9 883251.8 1338439.2 2163870.8 1326749.1 1110453.2 1178492.3 1223961.8 829225.7 952362.6 6510881.2 954939.3 874689.7 1360092.7 847798.9 922383.2 921087.5 1678891.7 928310 933193.5 1097704.4 1056955.2 590740.4 191.9775_68 - - - - - 191.9775 68 4 192.0033_69.4 0 1231157.2 1008623.4 0 0 337646.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 901415.6 1160725.9 572917.4 0 0 0 0 0 0 0 0 0 0 3566076.8 0 0 0 884802.1 0 0 0 0 676504.7 470421 978647.7 0 0 0 0 0 0 371887.8 646664 0 1999221.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1970595.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1072835.5 575019.1 286338.5 0 0 513688.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 811665.2 0 0 0 0 0 0 0 0 0 1361232.6 2388606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 454466.5 0 556032.4 1082558.7 0 0 0 0 0 236491.6 0 865348.4 0 0 0 0 0 0 0 0 0 0 0 0 544984.9 393986.9 1937701.3 0 0 0 0 0 0 0 159742.7 0 0 0 0 0 0 0 0 0 0 0 0 0 2101037 0 392248.3 0 0 0 0 0 0 0 0 0 0 0 0 618183.2 0 0 0 0 0 0 0 0 0 0 0 0 2516289.7 0 0 0 0 0 1091757.7 2029561.3 0 0 0 0 0 0 0 569698 0 0 0 487701 523755.4 0 192.0033_69.4 C01705;C05672;C10977;C10978;C11638;C12021;C16391 Glyphosate;Roundup (TN);2-Amino-3-phosphonopropanoate;Phosphonoalanine;Thiadiazolidinethione;5-(4-Bromophenylimino)-34-tetramethylene-134-thiadiazolidine-2-thione;Triazolidinedithione;4-Bromophenyl-12-tetramethylene-124-triazolidine-35-dithione;3-Amino-2-oxopropyl phosphate;1-Amino-3-(phosphohydroxy)propan-2-one;Alanylphosphate;D-Alanyl-phosphate;Trinitrotoluene;246-Trinitrotoluene M+Na;M+Na;M+ACN+2H;M+ACN+2H;M+Na;M+Na;M+H-2H2O Multiple NA;InChIKey=LBTABPSJONFLPO-UHFFFAOYSA-N;NA;NA;NA;NA;NA 192.0033 69.4 4;4;4;4;4;4;4 192.0244_72 37646225.9 69435995.5 61506762.2 63891039.3 50888569.6 11158553.7 19665839.4 29522914.9 17306470.4 16329446.2 78814780.4 21533790.2 30028543.5 19031961.9 21993458.9 16829868.1 29737155.2 50964297.1 52959867.4 19983278.9 12684112.6 11331435.9 17185408.3 86632236.1 21351268.9 65405515.6 65638657.2 59882956.3 18413969.9 80981484.6 36062165 38825960 57246806 21494337.7 19133393.2 60464216.2 51086857.5 13304513.7 17295773.1 32793623.8 8758324.5 15435925.6 9379544.6 14787943.1 19027365 23298359 21968637.9 17766848.5 55784418.2 53219820.2 78477645.8 72165609.9 69104327.4 73717295.7 32801052.2 23896552.5 14068742.5 9297807.1 27806750.7 42752916.8 32672164.7 121540086.9 27999733.8 43649132.1 42881399.8 30320039.1 20054319.7 27160354.7 43459106.9 34774704.6 97425902.3 18365016.7 10718420.3 11217231.4 67387979.5 71701151.2 23539398.8 23091901.2 35490584.6 25008783.7 55734909.9 28921323.7 35416772.9 26281380.6 29391677.4 11761227 26186608.7 44789787.9 22904664.7 26898094.7 24572857.5 42376539.2 28000561.4 18414617.1 20330731.1 20948926 22595629.3 53472716.6 52208230 72949445.3 79064202.2 63777548.9 60941384.4 25031377.3 25396137.7 37426271.1 35947229.7 26260998.7 27917269.7 41364220.8 29488653.5 39833004.3 25925868.2 22810198.6 81659032.1 8275644.2 40079267 71172438.9 27070890.7 19349391.6 17425092 78378185.9 26588865 57119933.4 22040805.2 31521674.7 21228772.7 22565619.2 56525929 24384927.1 15675693.4 56842715.9 22429183.8 28687251.8 13275070.9 60208842.1 28795969.6 7902891.8 13822560.6 21766000.2 24819570.5 8972922.1 23787795.6 16169754.1 27396968.4 42629503.4 81797715.4 83653465.9 95562995 77331079.2 72837599.7 18200792.2 24308325.3 36776714.3 15406189.6 12146924.2 12801456.9 34562755.6 24327467.2 15534052.2 19691560.2 19569488.9 53727796.4 16380073 40263546.6 17787172.8 14540305.4 11203591.8 35450092.6 19987740.6 23376747.2 14744946 28917168.3 84652971 32503312.4 46758034.5 78517844.4 37156064.3 27735670.2 23584775.1 51263166.9 15318979.5 8224894.9 22415754.8 51866497.1 34991571.2 31270125.7 30896234.4 50548593.8 20373924.3 18547010.3 49285180.7 34349733.9 54469749.1 25554141.9 27544292.8 87466747.6 51250691.2 97441941.7 89615167.9 65046805.8 62412235.1 32446645 33901142.7 38953133.4 35673787.2 29905906.1 28571754.5 26014008.2 74749950.5 29618626.7 20482774.5 32000669.4 15821126.8 55247373.3 40219098.1 18186089.8 42555423.3 12720060.1 25685535.2 25919872.8 31923734.5 79447627.4 78708887.6 39904507 30289288.2 63744382.6 66622594.9 7439463 37086592.2 31277970.1 30461245.6 4757077.8 6514625.4 0 12572827.7 12504986.8 46641862.2 64828984.8 7790862.7 2545309.6 5880948.4 17734356.3 50630159.8 46996897.6 69486617.7 30976899.1 192.0244_72 C12269 N-Methyl-D-aspartic acid;N-Methyl-D-aspartate;NMDA M+2Na-H Unique InChIKey=HOKKHZGPKSLGJE-GSVOUGTGSA-N 192.0244 72 1 192.0397_44.5 13026514.5 10396687.4 14287289.9 13918650.9 19635161.4 22548578.1 18507289.8 26711057.5 30981402.7 31731886.6 21007672.3 24222560.3 21716963.5 29721432 22706872.9 16923136.8 26599647 25751637.4 23054413.1 25635594.4 33190506.2 29489580.1 17437876.2 20228201.3 19628869.2 15574939.5 14985641.6 13538552.9 31814070.9 19626695.3 23818373.4 21189460.6 20693501.1 29265027.2 20290095.6 28153845.4 20806918.2 30105886.8 20927825.5 20206674.7 16833745.7 16450507.3 23714803.8 19871105.5 30904767.2 30889128.8 22897492.6 24946032.6 18877813.2 19955185.2 6836230.2 14262376.7 15216033.8 14858366.3 24941468.1 21268964.1 22770742.9 25005924 20922788.2 28659769.3 28026247.8 32445091.8 20395157.7 29897819.8 30458187.2 22351488.4 17462168.5 24780749.4 27324116.1 28160285.4 28567370.1 32603821.3 24803635.2 21419625.4 21687686.5 20592351 29603808.7 30960924.6 22444051.8 25301971.4 17200105.9 26085282.5 31893959.7 27098024.2 20869173.5 15072192.7 21782517 25256024.9 22080629.9 19227846.5 15849147.6 12239880.2 18505649.3 12419851.2 21609198.3 19040168.5 29316286.6 12935954.6 12554546.7 9857955.4 10888687 14328614.2 14038176.7 26393550.7 22298062.1 21702211.3 23461587.7 23552562.7 19173160.3 29534400.6 25356514.9 29369200.1 28182140.6 23509645.5 21562011.7 29046093.9 20123236.8 26546402.5 30344600.1 20667665.9 18434536.1 28654489.8 17271624 12509230.8 24404105.2 23982053.8 16636865 17365008.5 20621213.3 24891324.6 20142323.5 25513647.8 19840530.2 24562186.1 21783970 27164196.1 26090809.4 5601760.3 20448902.2 15844141.9 17583660.1 18840252.5 20507034.8 18864434.4 30836320.1 34371330.8 16884345.3 15350000.2 9866853 6885006.1 24307738.4 12306406.1 22503836.5 23331268.5 14029327.4 21003825.2 15831934.5 20512036.9 19616369.1 19774038.1 23509135.9 14327361.3 17284293.9 28320099.4 20156296.4 25001205.1 24872338.3 22434606.9 26629421.1 14442868.2 25518167 19064945.6 26227965.7 15044016.9 8292283.5 17674912.8 20353515.9 28041260.1 33363956.3 25730191.7 31024317.2 30411450.3 24583908.6 19437708.1 20559870 31954304.3 23999499.6 20454249.3 31257505.2 19328367.1 16207757.4 26863318.1 23979746.5 18760462.5 21617292.9 21494726.6 17069991.5 15927886.9 10707553 10566618.6 12154603.1 9730345.1 21494524.9 18502131.9 28624965.6 24029934.5 26968455.9 30399425.3 23955324.5 29158944.6 27551375.4 19984806 16173903.4 27017749 23892297.4 22677664.6 23067689.2 31494750.6 24077488.9 26140056.9 16443066.8 29484674.4 13723109.1 13814263.7 26491076.5 21929253.6 21384161.3 25473484.7 25474619.8 25216782.2 29132274.5 19881957.5 27789580.1 22608172.9 0 20821158.2 18135880.3 23446269.4 18668217.2 19786330.3 18039563.1 14677336.8 16692093.8 13346739.5 11072972.1 9867190.2 24378125.9 192.0397_44.5 C00813;C11116;C13482 Barbiturate;Barbituric acid;Malonylurea;1-Methylparabanic acid;Imidazolidinetrione methyl-;Phosphodimethylethanolamine M+ACN+Na;M+ACN+Na;M+Na Multiple InChIKey=HNYOPLTXPVRDBG-UHFFFAOYSA-N;NA;NA 192.0397 44.5 4;4;4 192.0437_76.2 3279296.4 312266.1 1809845.3 1756425.6 3409513.2 3841165.9 3644378.2 3663639.2 5428896.6 1089874 4288898.6 4583875.9 3966386.6 3263064.6 4337178.7 4374644.4 3222922.2 4952475.4 3396955.4 3234960.6 3623981.6 4317896.6 1345919.3 4329304.4 3489457.3 1477777.5 1343895.8 3548964.8 4225299.5 2979504.2 4028388 5683021.1 3973314.1 3817890.3 5750432.4 3384646.8 3925425.8 4848202.5 4079457.2 3757657.2 4756991.7 3350349.9 4101132.9 3657219.1 2943335.6 3966808.7 3610952.7 2403289 1549096.9 1675913.7 524049.6 1350879.8 2058232.5 1594391.2 3281209.6 3416409.1 3150280.8 2955996.3 3590544.1 4234724.1 3671869.3 4055017 3419202.6 3389002.9 5524939.2 4668336.9 3014345.6 3968777.7 3669455 4351909.4 2624697 3978618.8 3861724.8 2610888.8 1560358.7 1766122.9 3630125.2 5093222.2 3690174.3 3740013.8 2978882.2 3856591.8 6316426.5 3387462.6 3163873 1985693.6 3586347.5 3844213.2 3221840.3 2733283.1 4271451.7 2903147.9 3073066.9 3591608.8 3094314.1 2976522 3220724.4 1440124.5 1454809 7733261.4 2246933.9 2737618.1 2507583 3102876.2 3005243.6 3364224.1 3225106.3 2995447.7 3360152.3 3220250.6 3883988.4 3518530.1 3440225 2847534.5 3734913.9 3022102.9 3219770.2 3104981.1 3293442.2 3082241.1 3030743.7 3560286.1 3069497.3 2434385.9 3203108.6 2956728.9 7535655.1 3214279.3 3171385.3 3079190.5 3282547.8 2943501.3 3855280.6 3423186.1 3149283.1 3270430.9 3415407.8 8307799 2965428.5 3359765.5 3198339.7 3114902.3 3120225 2896217.6 3326821.6 3858614.6 11057185.9 3218830.1 2285773.9 4725104.2 11855715.3 1374452.5 3208695.3 3084317.5 3823671 3011209.1 2881146.6 2822963.1 2422370.7 3275157.4 2997590.6 3118785.6 3067256.3 3194382.3 3709270.4 4510095.4 3122033 3246076.3 3349766.6 3021408 3241090 3218240.5 3401693.6 2533967.6 1762086.3 3901284.7 3294841.3 3633564.8 3255025.5 3356835.6 3240473.7 3122332.2 3296621.9 3516463.4 2672932.3 3062317.8 3000474.5 3114301.7 3341689.6 2954603.5 3170557.4 3299929 3393816.3 2713540.3 3293478.7 3444273 3919872.4 3625018.1 7039383.9 2017970.6 2485358.8 2481053.1 3574299.2 3393176.6 3764649.9 3683148.5 3063822.7 3449325.9 3303841.9 3053964.5 3182732.7 3080297.8 2949217.5 3263012.9 3287862 3553047.8 3326065.6 3332215.1 3378061.5 3457338.3 3283460.7 3403057.3 5863398 9064839.6 3227329.5 3189873.8 3163851.2 3535173.8 3123765.4 3440295.8 2951383.8 3036857.8 3195709.8 3041536.1 10842308.5 3063516.9 3409228 3359076.4 3296791.3 3363839.4 3206346.3 3166699.4 3173739 2407991.8 2298153.3 2051822.4 2903313.7 192.0437_76.2 C02734;C10924;C16472;C16473 Phenolic phosphate;Phenylphosphate;9-Hydroxy-2-nitrofluorene;9-OHNF;3-Fluorocatechol;4-Fluorocatechol M+NH4;M+H-2H2O;M+ACN+Na;M+ACN+Na Multiple NA;NA;NA;NA 192.0437 76.2 4;4;4;4 192.0618_100.5 52020331.1 136024155.9 95455365.3 92764574.3 33450594.2 22795088.8 28905077.6 23909132.8 29212356.6 24981833.5 29258893.5 25595801.9 20128975.4 20599928.4 30861617.6 22383955 25703749.6 33256808.9 29778642.1 26580636 29810061.1 26209932.1 21488172.8 29118410.4 23169563.4 109143104.9 109153027 20002245.6 35152556.6 23452490 28209157.7 23757774.5 32093919.8 28423677.7 39632673 27325820.5 31938775.3 28494386.5 29149305 19970314.6 28387837.5 25740325.7 28242103.2 26722619.2 34413424.7 37715124.9 40349025.1 27914208.5 65477351.6 68002007.1 151152246.7 151866709.2 131605461.8 132804098.3 25031769.2 26110583.3 31810684.6 33720502.3 27247518.8 26554185.2 34742147.4 29421466.1 34298988 28807288.8 37590065.3 32563548 29015317.7 25245910.5 28830174.3 37633280.8 23960974.4 24940694.1 29012184.4 29304532.1 114092649 109913651.7 27278930 38233318 30082505 30189557.4 28769234.3 39051002.8 41448917.3 34329247.5 27528560.9 28813333.7 26906067.6 26571479.7 28073431.8 21640664.7 29545413.9 24977392.4 18966172.6 24105942.4 30637874.1 30619619.9 27110651.4 66474928.1 65305909.4 109755159.8 137799152.3 87904429.3 87466550.6 29566095.7 28753670.1 26758807 29174893.3 25237931 29069760.9 32435446.4 34138090.2 37506875.8 34105273.9 31573323.2 32420760.5 28975660.3 26780556.3 22110423.6 27142569.8 22056697.8 30947031.4 32256386.1 27024345.1 68531826.1 33317617.3 25052038.8 36210602.7 29008540.9 26967616.2 30264159.9 19652142.9 26106294 26781665.5 33333726.2 15731369.7 24025796.2 27535536.8 34651797.6 26598171 35186459.9 32044654.8 26396408.7 31799325.3 24384162.6 33192008.3 43147747.8 116944183.4 106678444.7 170771306.9 94692506.9 113776470.4 10895979.4 16386201.3 15999031.3 21772075.4 14398330.4 20331934.2 27434161.3 19958350.5 25817712.5 24188076.4 31241884.9 22787458.2 20772709 20463396.7 47044992.4 24013946.3 27957819.8 40533221.6 34569924.6 33501064.5 39329099.1 30566481.5 161598371.4 28234455.3 28678925.8 34295549.7 38101574.2 35644628.5 45792920.3 41912007.7 36022146.2 25784662.1 34615036.8 32385614.9 34450157.2 34808683.5 24605075.1 51729047.2 24243144.5 37230765.6 35882993.6 34058330.7 38428603.8 32594505.9 34308081.8 94745217.2 46657986.9 132753904.4 148483395.9 87625331.7 89339768.6 37919624.8 26806188.1 38044549.4 37197523 31154120.4 36928924 36292118.2 26857128.5 35132324.1 33757033 7712543.2 30738836.2 35830947.3 37989207.6 28978326.8 37065038.5 22283649.1 29964731.4 31454323.5 31921559 140359502.1 134436039.7 40416131.1 32622148.5 31747675.9 30989530.9 24183058.8 30059803.2 28451252.7 17753057.6 24630915 25367908.4 25372971.3 19966901.8 38256437.6 41194775.7 25722994.1 21749928.3 19786389.3 16178023.6 29180088.1 49861366.7 43233249.4 62988248.9 24339353.5 192.0618_100.5 C00314;C00547;C07771;C19302 Pyridoxine;Pyridoxol;L-Noradrenaline;Noradrenaline;Norepinephrine;Arterenol;4-(1R)-2-Amino-1-hydroxyethyl-12-benzenediol;Tazobactam;Thioacetamide M+Na;M+Na;M+2ACN+2H;2M+ACN+H Multiple InChIKey=LXNHXLLTXMVWPM-UHFFFAOYSA-N;InChIKey=SFLSHLFXELFNJZ-QMMMGPOBSA-N;InChIKey=LPQZKKCYTLCDGQ-WEDXCCLWSA-N;NA 192.0618 100.5 4;4;4;4 192.0618_286.2 5183292.3 11004384.2 7545533 7194615.4 3404804.5 3368569.6 3425620.6 2553145.6 3779616.8 3426955.9 3504303.2 3584410.7 3325596.4 2861794 3851571.7 3132718.1 2928492.1 3179358.7 3609518.3 3376758.2 3463510 3264441.8 2861848.6 3919946.4 3293928.1 6154260.8 8106410.4 2630284.9 3791883.1 2377321.5 2593684.8 3557393.5 4144717.9 4127958.1 4205787.3 3297189.8 4135291.3 3986954.4 3944777.3 3388506.1 3167999.3 3714051.9 4138742.4 4000489.3 3785224.9 4190368.8 4992190.9 4118081.8 5981394.5 6565171 5770824 4392801.7 2829093.6 1797962.5 4858130.7 3880159.4 5451262.7 4834179.3 5296460.5 3854839.2 6958174.4 5970531.9 6224705.9 5577607.2 7202571.5 4823987.8 4605476.8 4486413.6 5526329.3 6436095.1 3514796.9 4160179.8 4755584.3 3767320.1 1832560.6 1217601.7 6309856.6 5947805.9 4251942.2 4367677.5 3592758.4 6021679.8 5009477.1 4260046.1 2676122.4 3581706 3059469 2693895.4 3023756.7 1282347.8 3371512.3 2837240.5 1771959.7 2406761.6 3721850 3462854.2 2920151.7 1619877.9 2060488.5 1656858.6 1794853.3 2685678.4 2319214.5 3711795.6 3953939.8 3658651.9 4214159 3069996.1 2802307.7 4695659.5 3624210.7 4756512.1 4391178.2 3960486.5 4799991.7 3816757 2578485 3212430 3491293.7 187171.7 3118291.8 3662662.4 3917525.5 1876597.7 4748714.6 3258079.5 2181149.3 3955216.6 3318342.1 3993576 1679764.7 3313204.1 3325894.5 4808234.4 2448593.3 3445352.8 3681900.5 3832603.1 5924693.3 5281462.7 6817003.5 7062375.7 6347355.3 5000291.7 5159351.1 7373337 3247225.8 3800856.5 2677976.3 4430457 3510619.8 1880478.7 3739971 3161823.3 3162316.4 4087196.2 1500604.8 3721592.7 1956024.9 1330082 4347973 4554915.3 4642840.5 3322163.3 3168610.8 6608137.4 3983262.7 4168755.5 5773936.6 5564951.5 5178572 5828906.3 2760926.2 3948857.1 1805072.1 4266029.3 4685997.2 4769569.9 3634770.5 5119458.9 4358802.3 4738494.5 3771210.3 3407892.9 3722949.5 3325643 5065156.9 2719485.2 5700849 3908161 4607573.2 4105736.5 4829707.3 4636974.4 2789211.1 3001338.9 1496020.7 2682114 1525733.3 2701889.2 2132843.1 2639629.6 4077277.6 4434694.6 6432936 5466940.1 4991561.6 5004264.3 4747773.9 4376471.3 4518701.6 4244455.3 2112106.8 4920943.1 3963744.5 3510924 4103517.2 4793749 3300880.1 2490639.7 3930146.8 5210230.1 1614048.4 1595436.3 3480658.4 5382571.8 3876270.3 4143858.4 4218821.4 3735127.4 3581514.5 3357274.4 3031630.4 3983801.6 3170259.2 3879682.4 5459146.6 5757901.2 3176500.4 3356769.2 3414593.1 3581467.5 4930352 1579911.7 3470530 2488536.8 3204293.7 192.0618_286.2 C00314;C00547;C07771;C19302 Pyridoxine;Pyridoxol;L-Noradrenaline;Noradrenaline;Norepinephrine;Arterenol;4-(1R)-2-Amino-1-hydroxyethyl-12-benzenediol;Tazobactam;Thioacetamide M+Na;M+Na;M+2ACN+2H;2M+ACN+H Multiple InChIKey=LXNHXLLTXMVWPM-UHFFFAOYSA-N;InChIKey=SFLSHLFXELFNJZ-QMMMGPOBSA-N;InChIKey=LPQZKKCYTLCDGQ-WEDXCCLWSA-N;NA 192.0618 286.2 4;4;4;4 192.0655_44.4 2660416.2 9179285.8 2779194.1 3226828.1 10824799.7 13731178.6 10357417.8 10176844.7 10043405.7 13635505 5539388.8 5701872.3 12442940.4 8507826.8 14343157.1 7545005.1 14977829.3 14486925.5 17981876.6 7488390.2 7004804.1 10875920.6 9960704.6 10083515.8 13702429.2 4492619.2 4033999.3 14267737 10202642.8 4857355.4 19595964.7 9770006.5 16521026.5 8113091.8 13768881 16164960.8 10950510.9 17524610.8 22446009.9 14859101.3 12330995.4 6496397.2 16441807.3 6223239.8 20548564.5 20207004.8 16583573.2 14090096.6 5650240.2 6981532.8 7744941.6 7082675.5 6043655.1 7490834.6 6495940.8 6939725.6 5484129.5 5880843.4 8675862.5 11879934.5 17010179.3 17496230.6 5855168.4 7494712.5 18553863.8 11921100.8 13255399.7 12821742.4 10822886.2 12621210 13757282.3 6611747.9 5655460.7 15528204.9 10466248.8 5911787 7030919.3 9791580.2 19668932.7 11927616.8 9466391.7 6257858.3 16794628.9 6645099.8 14058433.7 18593519.1 6177544.4 16896282.3 14184048.9 7337746.7 16712203.2 12306311.6 25168937.5 8455129.9 5626593.6 20587598.3 9303305.9 4643627.9 4781236.8 17237732.5 10228337.1 7032029.4 6037017.5 12905045.5 8539565.8 10722954.2 12946076.4 16774289.8 9028767.9 14098070 13306969.7 6374457.8 11157474.8 9802980.7 9219190.6 11512867.5 10036369.1 32101994.7 18896739.9 8288384 12603382.7 35279627 11991800.4 5887727.2 9313120.7 6128017 5988219.1 13746477.7 9905913.2 12684119.1 15056897.3 14514041.7 14442254.4 10578094.5 14376894.4 18384477.8 15318340 2344057.7 11422677 10112986.5 11916597.5 11734105.1 15080524.2 14123019.6 12016901.1 12865514.3 6489542.4 6417074.8 8330910.9 5594433.4 6039873.7 3091598.5 7640834.2 9917002 7046753 6627176.5 7161946.8 13902147.7 12481527.9 10214611.8 13442722.9 14050506.4 9427207.4 15939845.7 16897887.8 9809281.7 8911118 9443816 7113467.3 7128821.5 8797691.7 6256064.5 13491397.8 5609745 3392256.8 6589914.8 15331532.7 21861027.2 13151513.3 14651556.9 6335766.8 17294700.3 12958965.9 8341815 22118552.4 14823114.1 24925228.1 11795224 20161890.1 9233415 17657861.9 11372013.5 9098139.6 27136255.8 16028008.7 17794515.4 5187010.6 3860218.1 11146065.2 8837474.8 5142158.3 4288184.9 6226874.2 6119433.4 11323974.8 7442991.1 15767429.4 17911666.1 12921472.8 7146379.3 19823618.4 15303557.5 11868963.7 9115660.4 20217263.7 9975540.2 9822935.7 20640371.9 11842522.5 11969927 5412264 17850506.5 4296452.2 4921033.1 5340314.5 10309349.7 7142608.8 19455790.4 14776834.9 12274808.7 22090371.9 16889749.1 14024928.8 11687419.5 1543310.9 6429959.6 16856794.3 11311884.2 8222132.6 20977752.1 22138651.7 8763184.4 6432093.7 4267661.3 5138626.8 13456167.5 14780028 192.0655_44.4 C05635;C06725;C16596 5-Hydroxyindoleacetate;56-Dihydroxy-3-methyl-2-oxo-12-dihydroquinoline;5-Phenyl-13-oxazinane-24-dione M+H;M+H;M+H Multiple InChIKey=DUUGKQCEGZLZNO-UHFFFAOYSA-N;NA;InChIKey=YPIQXPKZXKWWSZ-UHFFFAOYNA-N 192.0655 44.4 3;3;3 192.074_87.4 33197905.1 15095529.2 22595112.1 21674040.8 37255808.7 24366282.5 19954154.7 18691340.7 24002019 27255251.8 22801530.9 24379146 28762800.7 32957293.5 24183247.1 18796212.3 21340015.3 27143758.8 21405670.4 21148852.5 21416146.2 28020574.3 21200535.6 23149934.5 16465593.4 16845405.4 18108172.6 27628321.1 31833022.2 24388308.1 23381596.8 18183345.1 21713915 18350069.8 44956490.4 22134766.2 19780086.1 26348992.8 21719350.8 21405614 28797350.9 20528355.8 23931246.8 22627803.5 31687247.6 30091666 24113321.9 25322570.1 16731453.9 15059854 21392283.8 11997917.2 15754510.2 20134619.8 33621506.9 34326808.1 27470191.7 31242489.5 29987853.6 26643816.4 27654634 26512354.1 33201349.2 31293298.6 23617362.2 26004154.6 20211300 25039292.2 33265266.7 31008395.5 25208902.2 21828792.1 25265094.9 20771825.7 18899469.2 21555500.7 26722085.3 32267985.2 31269150.4 26534613 29166574.5 27989796.2 36573341.9 22385637 22258645.7 18619059.1 16250397.7 27085816.5 23173332.9 21151886.1 26467547.2 22258757.8 20630204.8 18223918.2 20870707.3 20350414.9 21081887.5 16221106.6 15305528.4 17285587 15318199.7 18189271.9 14898245.7 19838437.5 32628724.8 33517529.2 35466899 31565066.6 26339357 28237848.7 31644982.1 32382691.4 33149388.9 25534853.5 24970711.9 28587371.8 22026237.7 21740455.4 31527899.6 18342166.2 20834641.7 22537007.3 19933445.5 15912888.9 25774751.5 23940067.4 30074772.1 24946308.4 19141893 23295127.5 21610446.5 21242015.6 26847600 20440236.4 25615315.5 19583533.5 22954538 33919609.7 20528661.3 34053969.8 22287752.6 18799754.9 21817280.8 23645768.7 23520682.2 19627913.5 12635700.8 19865571.2 20492821.2 17267015.5 23524412 8608886.8 21285927.8 21145404.7 21229128.4 16130263.6 17978627.7 22490770.2 24178170 26696646.9 24748517.7 21400617.1 23214400.2 22482155.3 26558541.3 39798759.9 23832509.5 25002369.4 18006549.7 19874612.5 23729482.2 26521558.5 25111986.3 21764020.4 11017018.6 30003269.1 31916537.7 26421699.3 29443058.8 24641509 25164215.1 31641691.3 21433340.3 29952400.6 21526343.4 27261258.3 29333852.9 25336081.5 39439547.9 28820639.5 24020871.8 29008323.2 31555111.8 22636802.2 25979685.9 23109065.1 22920336.3 18211578.6 16443457 16395772.7 18216026.8 16831074.6 24991533.3 29976989.4 31810486.9 25434629.4 25534969.9 21714041.2 19375313 26483128.5 27694827.6 25620682.1 30925816.5 22669414.3 28877168.1 24238207.4 28141309.9 31568994.3 26402225 24585133.6 23906227.1 24362062.4 17614030.1 16050896.6 36134850.6 30083615.3 26941165.4 30097754.6 29324788.4 28744654.9 30717386.9 21531693.5 23845806.6 27107519.6 41214687.6 19769662.3 28205118.9 26859602 21648937.2 22014846.6 24742775.4 16314433.8 16360562.9 14637342.1 14558837.1 16030994.5 23953543.4 192.074_87.4 C00448;C04812;C06111;C11351;C13414;C13761;C16826;C19760 transtrans-Farnesyl diphosphate;Farnesyl diphosphate;Farnesyl pyrophosphate;2-trans6-trans-Farnesyl diphosphate;(2E6E)-Farnesyl diphosphate;1D-1-Guanidino-3-amino-13-dideoxy-scyllo-inositol 4-phosphate;Nerolidyl diphosphate;NPP;N1-Amidinostreptamine 6-phosphate;1D-1-Guanidino-3-amino-13-dideoxy-scyllo-inositol 6-phosphate;Sodium 3-ethyl-7-isopropyl-1-azulenesulfonate;CGP 28-392;CGP 28 392;2-cis6-trans-Farnesyl diphosphate;(2Z6E)-Farnesyl diphosphate;(2Z6Z)-Farnesyl diphosphate M+2H;M+2ACN+2H;M+2H;M+2ACN+2H;M+2ACN+2H;M+H+NH4;M+2H;M+2H Multiple InChIKey=VWFJDQUYCIWHTN-YFVJMOTDSA-N;NA;NA;NA;NA;NA;NA;NA 192.074 87.4 4;4;4;4;4;4;4;4 192.0801_89.3 0 0 0 0 434757.2 1229679.1 1908581.7 0 0 0 1732690.8 0 992894.2 0 1119963.3 731531.4 863893.4 0 0 643857.8 0 0 0 0 0 0 0 615814.4 0 0 483059.7 0 0 0 1892715.5 0 0 0 373700.6 0 0 0 1218232.7 0 0 0 0 0 0 0 0 0 0 0 0 361756.4 0 0 1252214 0 0 0 625626 0 0 1203719.5 0 0 0 1012034.6 0 0 1183886.1 0 0 0 0 649823.8 2161467.4 0 0 0 0 844313.3 0 827195.7 635674.7 458567.6 0 847398.1 0 0 0 1083869 1143384.5 0 0 0 0 0 0 0 0 0 958376.2 342283.6 979975.5 0 0 2154078.6 1348558.5 1089507.4 1153740.5 0 0 1569212.9 0 0 0 0 0 983308 550008.8 0 0 0 1006168.6 369354.1 487713 1615098.3 1032011.4 0 0 0 1162607.4 0 0 0 1452450.5 0 370554.5 0 1175530.4 372105.1 719002.7 1119511.5 0 139406.9 0 1454675.6 0 0 0 1090986.4 493971.9 494856.7 460423.6 1181702.9 0 1545141.8 804170.3 1680519.7 1262350.7 461522.9 949679.9 1476726.2 948578.1 697436.2 801386.8 920710.3 1004333.3 903632 0 0 416081.3 494551.1 0 2120522.3 372248.2 0 0 0 494447.6 767162.6 0 0 0 0 0 0 0 543453.8 1463192.9 0 969899.5 774951.4 0 0 0 5530031.1 0 0 0 766345.7 831473.9 0 1186383 0 0 0 786913.2 0 0 889518.3 0 778496.6 0 1009698.2 0 0 0 0 0 0 809214.9 1039156.3 859479.4 0 839080.8 836000.7 810875.8 0 683236.5 753093.2 0 858482.9 0 844647.6 0 649048.9 945656.1 0 0 0 625483 0 0 192.0801_89.3 C00829;C03621;C04081;C08359;C10679;C13392;C16604;C19375 Naphthalene;N-Acetoxy-4-aminobiphenyl;N-Hydroxy-4-acetylaminobiphenyl;2-Methoxyestradiol-17beta 3-sulfate;Flindersine;Azulene;2-Hydroxyiminostilbene;Coronene M+ACN+Na;M+H-2H2O;M+H-2H2O;M+2H;M+H-2H2O;M+ACN+Na;M+H-H2O;M+2ACN+2H Multiple InChIKey=UFWIBTONFRDIAS-UHFFFAOYSA-N;NA;NA;NA;NA;NA;InChIKey=FKCUOSGTQJAUQX-UHFFFAOYSA-N;NA 192.0801 89.3 4;4;4;4;4;4;4;4 192.0959_97.9 9842881.9 0 0 769399 0 0 0 0 0 0 0 0 0 0 888270.2 450602.1 222399.8 452236.7 592585.9 410437.1 517104.1 535956.8 444255.9 624063.3 843677 1272641.9 1764477.6 628164 1503884.8 370791.7 1120553.3 809623.8 773411.3 1115662.1 826989.2 531580.7 1091167.1 1328907.1 1010405 935788.7 895001.3 769271.2 1161340.8 529808.5 1255442.1 1083052.3 729290.7 1556845.1 715987.2 1079341 1223343.6 11167637.5 672060 959270.7 1043585.4 949697.7 895513.1 632438.2 767973.2 505319.9 793148.4 716443.7 1063320.1 838389.5 887957.1 888873.5 1255776.5 935249.8 839374.1 1348710.4 930020.3 503993.8 700464.2 976116.7 1615259.9 0 626825.3 975595.3 516673.9 748085.5 731381.5 693433.2 908004.6 743030.7 793694.7 890285.2 1265320.5 894606.9 593380.4 799827.1 521011.1 639133.5 848622.7 719870.6 996001.9 1249939.3 710080.3 950812 1314387 980506 10701894.5 0 1541032 370681.1 395312.9 623962.8 666372.2 1037187.2 420627.5 702786.5 1037599 778681.8 1006016.9 660410 458751 1236997.3 369101 894721.3 1229201.2 804200.7 1081182 910475.5 1020649.9 1116411.9 1258381 917248.2 841657 904227 1123874.3 1040854 798084.2 484442.4 1188853.1 548411.6 919493.2 1358083.8 789807 765065.4 610754 646441.3 1073999.8 749413.7 481452.6 734735.5 1811926.8 815545.8 1621653.7 1431502.5 1288299.5 385674.3 767025.6 52252.7 1621573.6 252393.1 554775.6 1321189.6 891723 678952.1 1149613 1374214.5 580454.7 929952.5 303600.2 1284804.7 1440444.4 1292380.5 589392.5 949277.9 391183.1 857313 718621.2 577072.5 1383555.9 1983377.5 1895777 888053.2 366044.2 952791.2 298927 1890613.5 1227271.9 1304324 659740.8 1236852.2 1135389.3 574851.9 1226491.7 1310559.7 817827 1013571 148642.4 894404 1054543.6 948088.1 585606.4 522318.5 10420167.1 689274.4 1884378.9 1164052.6 818364.7 887142.7 1060255.3 640012.9 841831.4 1730989.1 910748.6 1021102.5 855456.6 1130408.3 1118702.6 860128.1 876388.6 885906.6 336424.1 1020688.4 732313 746626.8 781522.4 965087.5 1474830.4 479692.5 1034668.3 6114383.1 282120.8 1043897.4 1336916.4 250666 569687.8 941657.1 669264.8 566668.9 684395.3 1078447 479222.4 474466.8 863127.4 750636.6 400220.8 632523 826163.8 697264.9 1028997.7 763135.6 1185694 1047784.4 9659618.6 192.0959_97.9 C06046 Salidroside;p-Hydroxyphenethyl alcohol 1-O-beta-D-glucoside;Tyrosol glucoside M+2ACN+2H Unique NA 192.0959 97.9 4 192.0962_228.2 0 0 0 0 0 0 0 0 0 0 252483 0 0 0 896095.4 277906.8 489433.3 625501.4 770629.7 678703.9 692471.9 953709.2 882411.6 1185816.2 449755.2 1100565 696534.4 1060706.8 1334297.2 689647.7 724214.1 1099500.2 1124560.6 780439 1377643.6 926019.9 1402968.8 893848.5 926304.9 915101.5 1210141.5 860518.4 726735 827361.9 971050.7 1674933.4 946071.6 1229662.3 950848 1297328.5 1450171.3 0 855577.3 1190986.6 1074160.3 667272.5 1093777.7 1360025.2 794630.9 1300737.5 1440564.2 970345.2 565636.2 924251.7 939072.3 1256359.8 791086.7 591948.1 1477797.4 1165063.2 940293.5 610691.4 1009190.8 1110859.2 1468719.7 0 757534.8 469565.5 1021388.9 1338545.8 891699.2 1003004.6 1127666.6 193879.8 571167.9 1029305 1272542.3 771408.3 761353.5 168466.6 1112066 1496544.7 1167376.2 1227451.8 918896.4 973542 430302.9 832932.1 794065.9 628381 961595.4 0 808097.4 808288.5 696813.8 1405986 787758.8 1125811.2 931243.3 530295.7 608732.2 913420.6 927566.9 957158.8 769688.6 777086.4 1485351.6 695886.5 846825.1 1433683.4 1226851.7 1757832.2 1497964.5 824189.6 1038590.6 755327.8 640640 760825.9 907359.7 776994.3 886558.8 948840.3 762677 765705.3 452170.1 736101.1 776001.5 303672.1 1313986.2 1770872.9 1381663.5 1002740.7 936584.1 928820.9 1214329.4 1179053.6 801411.9 1529224.3 1445122.6 593838.1 1502930.9 1241715.1 1026716.4 1165740.8 940675.4 968803 1122168.8 252664.8 857093.1 888078.1 1609945 1043369.4 709017.9 812358.8 1502667.1 850312.9 1395653.1 1351269.5 664215.9 913246 539044.2 716474 1066414.3 1082871.9 373467.3 1129907.5 1117465.3 1071524.6 775037.9 1031512.3 700075.1 427915 1326005.9 854534.5 656904.1 646991.1 903896.9 1150888.2 862434.1 1078705.7 1855679.2 949678 1169024.1 768564.5 1077905.3 1432620.3 1484005 1088237.7 658610.2 1628849.3 1739342.4 808358.3 1308274.6 940711.2 587865.5 1208373.3 845127.7 1048216.2 601652.1 1229209.5 1048509.2 835185.2 1383908.2 474353.8 1389018.9 1071671.3 560123.5 1144758.6 809915.1 564242.6 441685.5 613065.6 983554 1390367.9 1145373.9 256930.6 437074.7 788414.5 974106.5 1032771.5 474535.5 926344.6 1001640 1000881.5 854439 1297139.9 1089751.6 818357.5 1484321.9 719220.9 1179592.6 1067752.5 900561.5 1195498.4 1033499.2 1029090 762379.7 192.0962_228.2 C00037;C00439;C01837;C06046;C06808;C16674;C19445 Glycine;Aminoacetic acid;Gly;N-Formimino-L-glutamate;N-Formimidoyl-L-glutamate;Nitroethane;Salidroside;p-Hydroxyphenethyl alcohol 1-O-beta-D-glucoside;Tyrosol glucoside;Acetohydroxamic acid;Formylisoglutamine;DL-Formylisoglutamine;Methyl carbamate 2M+ACN+H;M+NH4;2M+ACN+H;M+2ACN+2H;2M+ACN+H;M+NH4;2M+ACN+H Multiple InChIKey=DHMQDGOQFOQNFH-UHFFFAOYSA-N;InChIKey=NRXIKWMTVXPVEF-BYPYZUCNSA-N;NA;NA;InChIKey=RRUDCFGSUDOHDG-UHFFFAOYSA-N;NA;NA 192.0962 228.2 4;4;4;4;4;4;4 192.1033_45.5 7582112.5 5136181 5437450.8 4399581.7 6077239 5866578.2 8046755.2 8556255.7 7813534.6 37568313.8 10215010.6 6479829.1 5615524 6347632.7 8268035.5 6216180.7 5693669.9 6600948.9 13364852.2 7381748.6 21300964 8053597 8386894 6670087.2 5599594.5 5106356.3 4502557 12229392 6196534.9 6853426.8 6425557.8 8045051 6940867.9 31294612.8 5728606 8461010.8 6657249.5 6341078.8 10230827.7 6443981 5447964.7 6398651 6522598.1 7658745.8 40786695.2 6800217.6 6205029.1 7984803.8 6000627.4 5405715.4 6018528.6 2009574.3 0 642703.9 6302378.3 8454327.1 12149291.8 12657113.9 17426851.2 8086018.2 9087521.7 10839281.5 9150132.4 6086346.9 10053935.6 14369514.8 4705396.7 11306718.9 11027158.7 31732067.8 9195540.6 9561071.6 13893075.5 7918118.1 0 3857421.6 10276205 17987206.5 5123842.7 7704185 10953006 8164297.9 6520358.1 7965156.6 3160980 2374995.3 9498872.8 10262094.8 9474340.8 19854407.8 4601893.1 9091826.6 4997072.7 7115017 7883720.2 4023364.3 8708462 3050102.9 1753251.5 1110244 5285309.9 1714107.1 0 12494117.8 25599981 10802714.1 11902752.1 5882357.4 8881540.3 8556446.5 12429348.7 4052996.7 8083418.3 7009405.8 10746697 17194699.1 18529228.5 4265290.4 6134339.9 7987800.5 6084381.7 6170206 4681154 3215674.3 19771408.4 4889628.4 4720410.3 6678846.9 12290139.9 8452195.6 5209472.2 24692451.2 9631838.1 4410848.6 8287538.7 23041751.6 8277196.3 0 5609913.9 7002385 8333524 17317544.3 3853676.2 5594306.5 4739973.5 10168958.2 1132096.5 1279188.4 978122.2 0 0 0 10077773.8 2871279.6 9804405 1486121.9 4715586.7 15911054 14966907.8 7693673 7589026.1 9697864.9 14569346.5 8896279.8 13929808.6 12961268.4 20243097.6 5747501 10098374.8 5411042.4 17341637.2 3657558.5 9345407 1002217.5 2291620.3 9188267.1 12962962.6 17123080.5 6779804.1 15659137.9 18368221.7 20322678 11602575.7 8122865.8 6996062.9 5854216.9 8599438.8 3261231.1 9362506 3451000.4 8857460.3 5890839.7 7415783.1 9432960.3 7394760.9 12564808.1 1059767.9 0 2123211.8 114381.4 843073.9 0 6369248.9 4255783.3 11587857 10627288.1 14821802.3 9482742.3 15484243.6 11884636.1 4906194.3 6131068.5 6751187.9 6762196.2 9221248.1 28858225.8 5775337.1 21096428.4 7195169.4 16144607.8 5214565.1 13048363.6 922168.1 593825.4 5231072.1 9212615.4 12168815.7 7095269.8 12242815.1 6451805.5 22889986.5 5202451.1 6568430.5 12097780 0 26371931.7 5524955.8 11929372.9 12426351.4 9181692.9 3425177.9 5110797.8 6158361.7 149064.4 434090.8 4775866 4920851.8 192.1033_45.5 C17902 Ephedroxane M+H Unique NA 192.1033 45.5 3 192.1383_17.3 8616203.5 2512599.8 13518482.9 12353480 2716978.8 2365683 2785034.1 2635913.5 2627525.3 2680621.1 6311493.9 4141427.5 2422687.4 2523639.6 2755563 2736820.1 2379100.8 2792412.5 2642011.6 2329454.9 2347379.9 4207665.9 3081160.6 6588984.6 2364546.6 16060324.6 16801361.7 4709638.3 2330983.4 2577075.1 2054710.4 2165561.1 2461175.6 6252100.3 2334245 2934983.9 2340730.8 3264891.6 2549707.6 2302338.5 2739344.8 2613301.4 2104404.5 2489127.7 2175312 1905500.7 2473855.8 2369658.3 13411389.1 13820880.6 2473654.5 2116361.3 11252568.8 14863243.8 2255660.6 2202398 2249140 1901161.1 2733529.5 2157590.2 1963632.2 12843058.6 1945859.7 2105296.3 6312155.1 1481586.8 2101261.7 9982549.9 2153650.2 8531550.6 2450306.8 1991658.8 2577039.7 2569091.6 12338092.5 11061212.5 2158218.1 2404347.3 2285430.3 2271172.9 4614620.3 2323317.9 2215697 2029150.1 2306787.2 2095681.3 2183831.1 1981787.2 2166781.5 2323315.5 7958658.9 2380282.5 9175595.6 2004546.9 2097170.8 1960320.1 1896281 14221171.1 12116082.3 2166018.2 2640929.1 14435800.5 15677528.2 2508993 2392899.4 3168987.2 2345281.8 2321628.1 2442693.9 2406326.5 2727984.8 2640539.8 2754178.5 2598374.6 2362484.8 2464405.3 2403544.1 10276655.2 2363387.8 2501691.3 2452553.5 2432787.9 2284761.3 13386843.4 2193651 2490915.7 2132471.5 4263119.3 2800178.2 2134634.1 11241202.8 2258486.9 2417337 2563986.7 2250481.8 7974260 5105661.8 2396460.5 2524088.9 2325712.1 2242160.1 2204173.1 2486505.5 6031163.8 2365682 2396415.5 13292625.5 15033462.6 2184900.9 2404954.3 13787807.1 15471602.2 2980952.5 5243409.1 2429059.3 2484284.5 2886467.7 2571338.6 2631747.2 2442730.2 2521346.7 2275821 3118796.1 2562702 3247362.6 2333910 2333033.8 2356221.5 2679370.9 2798517.6 2724414.4 4115439.8 2733457.7 13386500 14842058 2619946.1 2594966 3390817.9 2932735.9 2729574.5 3025964.3 2952905 3157918.4 2908604 2588355.2 3090905.6 2887490.2 2906605.6 2938045 3119122.8 3153099.7 2867138.4 2584072.1 2607337.7 2488951.7 2499299.1 15227718.8 13577572.7 2490823.8 1860205 13734443.6 13106476.2 2191288.7 2129570.8 3013958.1 2468444.8 2337495.8 13542908.3 2221726 5070544.2 2336285.9 2553999.3 2712028.3 2389107.8 2610995.6 5753250.1 2297572 9208439.9 2341977.9 2391733 2134198.2 2447060.9 12561175.3 12363078.1 3491672.4 2251449.7 3275187.5 2253811.3 1999581.1 2573281.8 2250479.9 2359162.5 1901125.1 4908552.6 2087535.1 2194122.8 2218443.3 2011488.4 2034989.4 2240984.1 2289286.9 2381881.7 2400204.2 12413383.4 14528787.9 2488192.5 9137465.8 192.1383_17.3 C07904;C10935;C10938 Phendimetrazine;NN-Diethyl-m-toluamide;Diethyltoluamide;DEET;NN-Diethylphenylacetamide;DEPA M+H;M+H;M+H Multiple InChIKey=MFOCDFTXLCYLKU-UHFFFAOYSA-N;NA;InChIKey=UXDAWVUDZLBBAM-UHFFFAOYSA-N 192.1383 17.3 3;3;3 192.1383_192.7 2974169.1 2996579.6 3587640.4 2058575.9 6535966.4 6561018.3 4169541.2 4762994.2 4972274.1 3799812.7 1692034.9 4518609.5 3551002.7 3937932.6 2304708.2 4341854.1 4255115.4 3414685.4 3460295.9 2719510.3 2745433 2928624.5 3482789.8 2764196.7 3451826.4 3700810.2 3552566.7 3250003.7 2089638.4 2987612.8 3324661.9 3431060.8 4814801.1 4604272.8 2816452.3 3875359.4 5195033.3 3534260.4 3265610.2 4958138.9 7189392.3 5797071.5 4730287.8 2345801.6 5300779.5 2765920.6 2741008.9 2287144.2 2585853.8 1457751.5 3255306.8 3313348.5 3351733 2015931.2 2990811.1 5217001.8 2870150.5 1993050.6 4714357.9 2727093.8 4274356.6 4658669.3 3396802.2 1301686.6 3455747 2687945.6 3185797.1 4493091.6 5127663.5 3165267.9 3557339.4 3600194.6 5020091.2 4128252.7 4422985 6569743.8 1636593 4036678.2 4468714 1881235.7 1285412.2 1877249.2 3548217.5 2892334.6 3778272.2 1428444.3 4279112.6 5064085.7 2096512.7 4601995.5 3943951.2 4145661.4 3715322.7 2780701.8 2927779.2 1917765.4 3849143.3 3847000.2 4803020.6 5044944.6 6308418.1 3060469.8 5319646.8 6148461.6 2725777.9 2023796 2221541 3656515.2 3728657.3 3681339.9 4400657.6 2203542.1 1926131.1 5051262.5 2717335.8 5062422.5 4046360.2 3611598.1 1490661.5 3859445.2 3972694.3 2529105.9 3163965.1 4128685 3926640.8 2877928.4 1394792 2231429.1 4060104 3035658.7 3599829.9 1314421.5 2616113.9 4948071 3437144.6 3657534.9 3309011.3 1544942.2 3235566.8 3158022.8 2267677.1 3909529.7 3044544.6 4179151.4 3615803 2048346.1 5447146.1 3585270.6 4703031.4 3852160.4 4238917.6 3021546.1 3132812.9 442984.7 2197427.4 4911031.6 2864277 4482718.8 2765754.5 2598586.4 2999000.4 2558030.1 3926685 3177670.7 3456298.7 4240666.6 3331407.2 3575220.2 1741528.5 3872951.5 2569339.8 4733462.5 2025773.9 3739763.9 4657761.5 4656742.6 3800435.9 5624426.7 3336185.1 3873463.6 4757785.8 3017206.9 4488429.1 929565.8 1960145.4 3563777.7 2685962.8 5720480.9 4431040.5 2931896.1 5337674 2189870.2 3062543.1 3478274.1 2521346 3898163.6 3776238 4469465 6772734.6 4928296.8 3380577.9 5601574 1024258.2 1678446.5 2169423.8 1785840.2 3730569.5 3172469.3 3266302.4 3876444.3 2454524.8 3370944.9 5964751 2925062 2193311.9 2662654.6 4777803.2 3406176.3 2864385 3914499.7 4172514.6 3525128 2851616.8 4353864.7 3576173.2 4247682.2 1674345.1 3559610.9 3621620.9 6175698.9 4383977 3711203 2936036 2731799.5 3110531.9 3824176.2 4902034.6 3969107.5 2635934.6 3190267.3 2554146.6 3503360 6986305.1 3309564.3 3093360.5 4868594.4 1769450.8 192.1383_192.7 C07904;C10935;C10938 Phendimetrazine;NN-Diethyl-m-toluamide;Diethyltoluamide;DEET;NN-Diethylphenylacetamide;DEPA M+H;M+H;M+H Multiple InChIKey=MFOCDFTXLCYLKU-UHFFFAOYSA-N;NA;InChIKey=UXDAWVUDZLBBAM-UHFFFAOYSA-N 192.1383 192.7 3;3;3 192.1595_31.5 51466900.2 66582409.6 28622339 26808583.8 507358444.2 91711377.6 66650028.6 290427070.2 191884229.1 85820286.5 75243769.4 99837795 314486677.6 262896999.9 103476367.4 671000000.2 102808584 772240804 634740373.2 123710426.6 308774838.5 80166184.9 58334306.3 47093789 270612391.6 68234921.1 62040579.6 66693037.2 48160588.1 256712784.1 221733780.4 642707637.7 235254591.4 50939892.8 75263513.4 80942789.5 219359790.1 91938803.9 56487536.5 485615438.3 384255503.1 168334238.7 130188606 607048077 82334226.4 68185685.8 393299138.1 115341079.1 50328722.9 54204330.5 73328328 80922124.9 54511329 53804171.9 503627209.6 309062304.2 92587647.1 110035912.7 79620594.9 92445240.6 318290848.4 186101274 126671666 138807530.9 71037289.1 314926726.5 130127506.2 68880268.3 136637381 99405518.1 151490874.8 889150686.3 138762590 198627748.8 108759997.3 109777233.4 155878909.9 338244611.4 166531991.2 158655628 85446861 581474778.5 106760626.6 63869875.3 370613015.5 143457915 244268042.4 87571541 101845628 994747395.3 65112793.3 170773891.2 131570182 51704738.5 212116494.7 320113444.6 130035584.3 51868441.9 51845613.6 74837248.3 114237679.7 24821767.6 21189414.6 206251072.4 483440033.1 826567416.3 90580606.5 67266529.8 163751143.7 84963500.5 43505369.8 291066402.5 261475701.7 447979055.7 98854833.7 51971256.7 254655144.7 196706662.7 142961273.7 168912272.5 493399803.9 341194043.3 34582363.7 18529148.6 199515262.8 548707228.9 64090921.8 76126931.2 361861477.2 50857165.3 49642035.5 63806633.8 269772772.3 593623237.7 92999602.5 104287020.9 37584276.5 0 562672351.4 425077424.5 92482688.8 187233564 575641019 137434088.8 47642401.1 441578469.5 41850451 39651967.3 57109304 73583018.1 29526609.3 28044622.1 837702413.6 86487150 27675252.4 334886572 315934179.8 451748781.2 82330560.7 90510878.7 133597062.4 165175087.2 67943994.7 336516341.6 54655572.8 60921103.8 312819823.4 73038537.3 116055732.3 689925370.1 77583238.7 85922267.4 189609627.3 50721839.9 46400028.3 517797666.1 244142086.4 62873587.8 247395771.5 67585123.6 247369413.1 89029085.1 164012748.8 79311927.3 117296157.8 255181465.1 45779452.8 164355415.7 97513732.8 239778419.2 849074899.4 631215078.7 205958484.3 285535634.2 151306513.3 86260669.3 161538007.2 94673728.1 212461886 107732953.9 68660553.3 60738699.3 103084020.3 118850290.2 100770963.4 96510348.7 750466269.6 114478820.8 136861473.8 96787958 375586044.8 96329709 383290064.6 324127912.3 522943367.4 73369632.5 157466125.2 81824233.8 162003614.2 143141909.7 197752494 126409152.5 96549721.8 96269447.9 336425131.4 87271083.9 97318086.9 270731980.8 89506613 664695477.9 294950457 1113492838 141908806.9 120196889.7 118982821.2 198103503.1 114129351.2 96761481.6 206551678.7 171701860 162821249.6 142963901.2 154498811.7 72597123.5 71542786.4 76283923.9 68125823.7 192.1595_31.5 - - - - - 192.1595 31.5 4 192.175_26.4 1061176.7 1001464.1 0 0 1571410.4 2253529.9 0 0 3784788.2 997908.8 0 0 0 0 0 0 0 2573336.1 3839625.5 0 2901375.9 0 1418158.9 0 0 0 0 0 0 4631353.1 2340565 0 7154251.4 0 0 0 2501113.4 0 0 0 0 2741201 1181222.1 2563358.9 0 0 48017947 1030541.3 0 0 0 0 0 0 10375220.8 0 0 0 0 0 0 0 0 0 0 4540606.4 0 0 0 0 1603530.5 0 0 1880649.1 0 0 0 0 3154274.9 0 0 0 590247.4 0 0 0 10034236.8 0 0 0 1086295.4 6854942.6 0 0 1007133.5 0 0 0 0 0 0 0 0 0 3085345.4 0 0 0 6386749.6 1248541.4 0 1798002.8 4700464.8 0 0 0 4616886.5 0 4344176.9 36417545.5 742190.5 0 0 0 8204357.8 0 0 0 0 0 0 0 0 9527271.7 0 0 0 0 0 3041792.8 0 0 0 0 0 906199.1 0 0 0 0 0 0 2153688 0 0 1554246 44968672.4 1428607.2 0 0 0 9735826.1 0 22591229.2 0 0 2910177.7 646407.4 0 1886854.7 0 0 0 0 0 768663.6 1325318 0 0 0 3853420.6 0 3269005 0 0 3844788.1 0 0 0 8196868.6 0 1316766.6 0 0 1083786.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1060508.4 0 1217014.2 0 10287921.1 0 0 0 0 0 0 634886.2 0 0 0 0 0 0 0 1453541.3 0 2995259.1 0 0 0 0 0 0 3699360.6 0 0 2151433.6 10706931.9 0 0 0 0 192.175_26.4 - - - - - 192.175 26.4 4 192.6061_35.1 0 7141342.1 2015585.3 280134.3 4552933.1 4397075 5846244.2 8593365.2 3997711.8 4076360.2 972367.5 4620704.1 1126814 5744140.1 5238650.4 3882598.8 4701220.9 2656431.9 7667631.2 2673057.8 7515720 0 5215098.7 5837494 1638049 676949 2944594.1 4870659.8 13403458.2 6051191.8 7065067.8 3824382.7 15809859.5 2709736.8 4773319.7 12940976.1 593941.8 0 306922.3 4841417.5 4432231.8 375328.8 2049978.9 12663235.9 8064329.8 5044512.9 3657031.3 4919347.2 1050941.6 567995.9 2172255 5153823.7 1947577.1 2529327.4 3118554 7218897.6 1376444.3 2865354.9 1987508.8 2724058.6 1984980.7 4984684.7 2690169.5 9595211 2258567 2069852.7 5707732.4 1397674.1 0 7682018.1 22365365.9 10302590 4893358.5 8512285.8 2649632.6 3768427.7 2154807.7 2305800.2 0 4049002.3 0 3787920.9 4965419.6 1488797.1 4963331.9 5677383.5 3494864.5 9412336.2 5105777.2 4558026.1 8206933.8 5384622.3 7825823.4 2684608.8 906883.4 3341627.8 6572876.4 1563123.1 2557823 6687869.2 3339654.4 3585623.5 1969953.8 0 1748741.1 2294588.2 4279698.5 4998841.4 3405398.9 9646433.6 8004453.9 4471274.1 2129400.9 1762850.9 977666.3 0 15098136.9 7268306.6 8441901.9 6114773.3 4321418.2 6786262.5 1941044.9 2740227.9 2658714.4 7484292.9 11480520.2 1039472.7 9929612.9 622535.5 4651597.6 0 5766036 6864510.3 1996033.5 8131351.8 1504288 0 585966.9 11700674.2 2193616.2 2985025.4 11023498.6 4089390.3 2268395.1 971748.9 1483916 1131478 2541570.2 8258018.8 2141707.7 1973445.6 0 5900694.6 1567329 4123795.3 1212175.7 2485551.6 2141193.3 4322855.9 4258621.4 4833204.6 16406303.8 2156885.1 8849873 4497489.1 5455392.5 628150.2 2452483.3 0 1199946.8 2525168 2737199.3 3139019.8 2715608.2 8097402 0 4300492.7 3148984 10619472.7 5948453 12509852.6 5905866.5 3618041.4 5820653.7 3512834.4 3916386.7 5953984.1 7515743.1 1443483.8 6920565.6 2077414.8 10161787.7 0 5968907 5957002.9 1004453.3 824683.5 15229018.1 8560646.2 3390440 3275348.3 9190026.6 5594129.8 3567186 865345.5 8772087.7 7243767.3 4593169.1 0 7678866.9 2361956.3 6890903.2 6395109.7 2042375 3830761.4 4119931.6 731638.6 1987134.6 0 3256502.4 6178222.3 653014.7 443310.2 1611797.2 0 9639162.8 6892391.1 952190.5 4185437 3490951.1 4605555.2 14333719.7 3405797.8 0 4213454.9 4126720.9 4633382 6341809.6 2514631.3 934825.4 794926.8 15416465.5 208973 2272450.8 0 6343813.7 192.6061_35.1 C09521;C09581;C09662;C10677;C10698;C17046;C17790 Orizabin;Magnoflorine;Diacetoxyscirpenol;Febrifugine;Isofebrifugine;Phellodendrine;Dehydrocorydaline M+H+NH4;M+ACN+2H;M+H+NH4;M+2ACN+2H;M+2ACN+2H;M+ACN+2H;M+H+NH4 Multiple NA;NA;InChIKey=AUGQEEXBDZWUJY-UHFFFAOYNA-N;NA;NA;NA;NA 192.6061 35.1 4;4;4;4;4;4;4 192.8206_52.9 8662200 2409209.1 3945295.2 4976779.9 0 0 8463775.4 0 0 0 0 0 0 0 0 0 0 674499 5082827.7 2597563.4 0 0 6236558.9 7695.8 2333420 3169135.2 7427571.4 2001126.8 6923236 0 0 4750262.1 3153699.9 0 0 0 0 4307167.7 3738845.1 5655401.6 0 0 8355823.5 0 0 516493.9 3162674.2 0 1427823.5 3194337.4 4633980.7 5814095.2 1853133.4 2318818 2805513.8 2085584.3 620389 2862415.4 5627761.5 3002167.7 468862.1 8054995.1 2811697.3 2003318.1 7315257.9 3773223.4 1474094.8 3498638.4 4846114.8 5219141.9 351101.7 1944833.1 8975623.5 735189 3107921.2 2150489.4 0 2013252.8 1258315.5 9126787.6 2717536.2 7499201.4 9195433.4 474954.5 2815266.1 312487.6 170817.2 1110908.2 2289806.9 5929369.5 4257289.9 2957320.1 1258917.4 377919.7 6173144.5 8039715 7185216.6 4345082 4813171.2 4034364.4 4061708.4 3600502.7 1621442.7 3825680.5 0 683058.2 4382099 3161982.2 0 2296873.7 3497481.1 2871234.1 17266798.7 2749388.2 5772068 0 1821364.8 0 3205102.2 2075283.5 0 4943243.2 4542245.2 2101233.5 2829065.6 4142114.8 0 0 5231168.9 4832322.3 5014696.9 2264914.8 0 743452.5 3144464.1 0 642071.4 0 0 6653020.3 4390991.6 0 7502781.9 0 5071240.5 2000174.3 2666858.8 2598303.5 4354227.7 3137943 3018476.9 491885 6403895.4 1451069.6 496702.2 5001938.5 1502211.5 1870643.1 3501882 4993698.3 0 5542471.6 3991707.1 2464404.6 3522410.4 817054.1 0 0 4308195.4 3334006 0 0 3170326.3 2473607.8 3190622.9 1314148.4 13823655 7161073.2 10060251.3 4660917.1 3552701.6 3519474.8 0 4351723.5 6598749.5 5359340.1 4602983.3 2383400.4 6651172.8 245740.8 9023070.7 1890919.7 371406.6 1435739.9 2110943.7 1369445.7 2547353.4 2222316.6 5845214.8 5664433.9 1137869.2 1759024.4 1308532.1 93192.8 4001772.8 10805691.7 2008837.8 807152.5 4706591.5 3634531 2246300.2 3424916.2 4063610.8 3663153.8 4253384 10127034.2 212931.7 0 149949.7 5451288.1 4894582.5 2402265.2 3921798.2 1495490.8 0 1712148.4 9865011.9 4636235.7 0 4117147.5 0 3676694.9 4926595.6 5345991.6 0 0 0 7830580.3 5630909.1 1943462.8 8343832.1 2334315.3 1428540.6 1858241 1790163.8 3837445.6 1051348.8 192.8206_52.9 - - - - - 192.8206 52.9 4 192.8453_167.1 1069529.8 0 0 0 1872401.2 2978057.6 3382604.4 1352019.5 1636495.8 2575226.2 1906110.5 2114636.5 2335852.3 3827010.8 2071754.6 2057193.7 3767782.9 3493775.2 2488529.1 1720854.8 2067919.4 2636561.3 3988786.8 2072184 2317080.5 0 0 2325673 1929172.2 5442463.8 2985335.3 4483542 3683549.3 3099921.4 3386630.4 3437879.8 2359898.7 2684797.2 2492348.9 2793270.7 2466027.3 3194221.5 2856963.4 1275706.1 1441109.9 1034205.8 1419712.7 2042333.4 485605.8 882614 0 0 0 0 1884394.7 2500924.4 2419106.6 988094.8 3402049.3 2424282.3 2371628.2 2969472.6 2450083.4 1944269.3 890963.3 1440357.3 2276419.3 1233279.7 2023597.8 1403264.4 1715760.2 2545317.3 2063782.5 988038.9 0 0 1187551 1353795.8 1736951.3 1675247.9 1468735.7 1771342.6 1535231.9 2379783.1 3373407.6 2043424 2769753.6 2772263.1 2446576.9 4149667.4 3698006.9 3896891.1 2247952.8 4794660.5 3556346.2 2146696.2 1350017.1 0 0 0 0 0 0 2435526.9 1913541.4 1111119.3 1753973.9 1251186 4632059.8 2039666 2437294 2196248.1 921736 2018895.5 2743591.8 1323705.4 3066848.9 2636552.5 2166621 2982450.2 3512094.8 2787227.7 3708127.6 0 2266859.4 1743852.7 3039939.9 2367121.7 3341664.7 1913716.3 3277815.6 2853496.1 1605523 1402876.5 2741307.7 5041830.1 3584612.3 0 1527476.5 2017812.5 2124337.7 1290854 2156870.7 2504045.6 2518442.7 2996752.1 0 0 0 1938742.2 2357095.8 1495789.4 3223335.8 2527712.8 1683001.7 5361602.8 3041748.3 3015665.1 2879791.9 3489399.5 3836822.2 3292779.8 4229134.5 3781293.1 5598964.8 2105331.5 2760337.8 2113901.7 2940071.9 3269209.3 2054735 2619783.7 2140842 807119.2 1642371.1 2737747.6 1987685.9 1612178 1723367.7 2303418.4 1881458.9 1518886.5 2436901 1736520.6 1672128.7 1722233.9 1033861.4 1437104.9 1090923.4 2361964.8 2171813.9 1240066.1 1497171.4 1894699.2 2840556.7 2292575.8 0 0 0 0 0 0 2095234 5373435.9 1394217.8 1709024.2 3104420.2 1033249.7 1545043.6 2694357.7 1472586.7 3150165.5 2032841.7 1404188.6 1945410.2 1983190.9 1379496 1855945.4 2398749.3 972322 2559570.2 2323441.4 0 0 1490581.8 2138843.9 2939724.4 1196531.9 1459148 1681813 2552167.7 2286443.4 2342491.2 2582807.3 0 2825397.8 3099153.1 2033463.9 3486703.6 3978366.6 2776843.8 4792690.3 2303724.5 1327514.6 1278039.4 0 2631225.1 192.8453_167.1 - - - - - 192.8453 167.1 4 192.9101_59.1 0 2867435.6 1486087.2 2118546.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1025904.9 1037090.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1107051.8 1299863.9 3787338.6 3788767 2261478 1032280.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 862406 1012385.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3156107.6 1461608.3 2249450.9 2445509.1 1420377.4 1702213.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2216328.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1476507.1 977631.9 4164280.3 4170139.5 1321827.4 1655388.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1402533.2 1581131.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 969736.7 1267466 2769499.8 4253692.9 1697039.2 1579832 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2373956.4 1640279.6 0 0 0 0 0 0 0 354242 0 0 0 0 0 0 0 0 0 0 0 1743419.2 1702307.9 2657665.6 0 192.9101_59.1 - - - - - 192.9101 59.1 4 192.9218_230 0 0 0 0 0 0 0 1001051.2 0 0 0 1057617.9 0 671221 1009167.2 0 0 0 961235 1045769.5 936552.2 0 0 0 527607.4 0 0 598657.5 0 1462520.3 1011430.5 0 1100251.5 958677.2 1599639.9 986529.2 1265552.3 1854230.1 1299412.4 1150228.5 1540586.2 1167163.2 0 1182817.2 815374.8 1001972.4 1829888.1 1373822.1 1311662.5 0 0 0 0 0 878409.2 1195680.7 914247.4 903045.6 973068.6 861537.1 889138.4 1084752.5 0 0 1455353 1003425.8 1537661.2 0 779166.4 0 2051110.5 881869.7 1463798.2 490914.3 0 0 0 0 0 1008292.9 1267171.7 488130.2 1085052.3 1254701.1 1508452.2 1003263.1 1391890.8 1297149.2 1400581.8 1762534.6 696701.4 1490656.2 1273273.4 1374188.1 1400531.7 1261604.1 679224.7 0 0 0 0 0 0 970759.1 1280594 1128599.6 1344966.6 1162991.3 1424517.6 1261922.8 1319836.2 905623.4 699511.1 786799.2 1094401.5 1179266.1 865010.2 1804752 1456776.4 1950937.7 1516122.8 929606.3 975807.1 0 823407.9 1380272.8 0 1213203.8 1631768.8 765011 1525210.4 1435376.2 1358761.8 1079157.4 2010745.5 1862903.1 1560195.1 0 1262833.7 1285754 1373718.5 1178141.7 844956 1005555.3 1559407.1 889747.4 0 0 0 578823.6 825808.8 1376387.6 1386372.3 1317192.4 1174848 1582751.7 1743356.5 1246755.6 1262583.5 1833447 1857242 1213614.2 1133425.7 1633209.4 1572873.4 1701439.8 1695332.5 1280613.9 1966335.9 1340810.4 1387515.3 1222608 2010952.2 0 819247.2 1194695.9 1174340 1175018.8 1212142.3 432130.7 1323378.4 1273255.7 1570974.2 1125523.5 1085725.6 1427493.5 997725.4 1167117 463851.7 1629372.7 1222994.4 1204231.3 1102974.6 1041041.5 1538263.7 1359715.6 0 0 852282.3 0 0 224525.1 0 1399995.8 1354070.9 1241230.4 1290955.6 1213708.4 1202293.1 963415.2 1212276.2 1172260.6 1111628.6 922567.7 619509.5 1359312.1 896600.5 1581231.8 1518441 1331779.8 1319161.4 1422872.3 0 0 1277240.2 1433840.6 1373625 1226000.3 1521691.9 1403595.7 1054495.4 957818.1 1550484.2 990632.6 0 1449583.4 1754245.2 1640332.6 1745178.4 1714042.4 1703040.3 2004800.7 1380164.2 861324 965379.3 500350.6 1055015 192.9218_230 - - - - - 192.9218 230 4 192.9353_78.7 0 0 442275.3 381314.3 0 1235408.1 1549038.2 1616120.8 1286819.4 1249774.9 596707.5 1599851.8 1105472.2 919013.6 2019808.4 752723.4 2684238.8 1005857 807344.1 1753823.3 2254296 1280659.2 1960300.9 526847.9 3544033.9 425816.4 305559.8 3138741.4 1447745.9 0 1524419.8 642684.8 619810.5 669143.3 1081685.4 683458.1 686331.4 1413481.6 1844527.1 971573.5 857729.5 1146266.4 868173.8 986986.8 796062.4 1113808.7 1018145.1 2800405.8 376585.9 360534.9 80364.6 0 1550916.2 775616.8 1028569.8 3611122.8 1281573.5 1309495.8 1277464.4 1107876.9 3109689 807019.6 0 939807.3 1140112.7 997780.9 5313475.4 1066838.3 1070977 1364383.3 0 1175254.7 1255859.7 2150214.4 814411.9 0 0 1176587.2 0 972831.3 985611.9 1034306.4 1307224.1 857273.9 983631.7 0 972034.8 1013460.7 1214071.9 926571.8 1036100.1 1079885.4 1068483.2 1130833 907034.5 1371227.6 1147922.4 691689.6 686161.5 649757.1 0 261843 152306.6 1006124.5 558879.9 1103921.7 950139.3 1053216.8 1027148.3 1176100.3 1522232.8 1277141.2 1581343.4 1575756 939199.4 1200292.9 791350.9 521671.6 1362009.3 910404.3 1362444.1 761406.8 1408743.1 291149.5 1702980.4 709183.3 3041445.3 1046860.4 572880.2 1094395.3 848969.7 998748 1288712.3 1965882.9 922872.8 775652.1 2017904 0 2123197.8 829515.5 3902034.5 1316389.9 1356676.9 1222404.7 1499729.8 1680733.6 1113277.1 969432.5 496992.2 3791654 1406940.9 52665.4 1018157.7 365710.5 1417026.6 576493.4 721446.9 667436.7 658436.5 1081382.2 1057845.7 2220336 588001.4 761848.1 654380.9 1607099.3 893158.8 929701.9 885742 1015565.5 941181.7 4338977.7 1027649.1 1315805.7 159500.7 726160.7 768076.3 1505791.8 1144694.7 1513224.4 1163549.1 1230667.4 910271.4 1685978 1120630 930481.5 1226742.4 1134787.8 1072180.2 736855.6 1991615.1 1595550.5 1520135.5 1633373.6 1177659.8 2347567.4 0 689142.5 439401.3 113560.4 313010.5 891590.9 1167284.1 758430.5 1563628.6 2441793.2 1371329.8 3047188.4 1437208 629606.4 1104158.9 1362985.5 0 3247082.2 768680.2 3667319.9 2029994.3 1063673.7 965319.6 1229782.2 1919014.5 1480718.6 423268.3 455165.9 1409246 2506475.7 1058457 1204851.2 704318.4 1982499.7 1290613 1507386.5 1390007.5 492020.7 0 936651.6 1043869.8 1179495.8 534591.7 910273.2 1167649.9 781087.2 1170735 290724.6 255623.1 157282.2 796647.7 192.9353_78.7 - - - - - 192.9353 78.7 4 192.9763_291.7 4817519 2478111.3 2017556.5 987947.7 3993590.6 8196005.5 9334784.5 10215070.5 9224200.9 9255077.2 8426426.8 9543493.2 9998745.3 9726356.5 9488456.7 8582748.8 9632788 9803470.3 9728841 9011326.9 9700136 9291164.6 9283440.3 9382746.9 9162141.4 3551588 3567129.7 4552251.7 8233308.2 9261827.5 10390655.6 9314036.6 9414356.1 9844846.2 8684281.1 10077213.8 9812244.3 10341684.9 9599238.8 8074223.4 7913579.9 5491669.1 7788036 8135024.7 8240569.4 7384531.2 8898045.4 8794288.5 1169731.3 1942722.7 2922954.4 1828917.3 0 0 3748008.9 4176160.5 4460127.4 8830433 8356826.1 8618777.9 5538425.6 8964081.1 8856580.4 9464726.1 8969500 9253657.9 8413134.6 10304311.9 8936294.7 9521643.7 9952950.5 9590886.8 10583732.2 10179005.7 1349957.6 0 3614597 4426279.4 7659872.3 8770156.8 9601453.9 7998639.6 9125255 8402695.4 7501947.2 8052909.7 9953664.9 8546990.7 6485269.9 8109472.9 7962667.1 9027657.8 9345709.4 9330064.2 9176497.1 10218145.4 10189627.5 1359930.9 2633073.9 2550972.5 2100950.6 2227138 2276382 3444922.6 4522215.9 9167987.6 9673974.7 9132407.2 8759548.6 8543092.2 8928536.2 8104429.3 8777983.6 9676054.9 8661447.6 9803770.6 6587805.5 9599531.6 9549166 9854498.5 9444722.1 9866561.3 8743217.1 1697309.5 2561755.5 7047020.5 8012425.2 9242065.9 9435761.5 9690682.5 9395323.6 9355078.8 9151264.8 9494315.6 9347776.2 9506592.2 9598575.7 5903740.6 9519272.8 9246702.9 9104717.8 9778138.8 9348713.6 9672078.3 9580942 8703415.8 4512886.6 3827801.5 690362.4 2012779.5 2090192.8 1059238.8 5757570.5 7338840.5 7989531.1 8692876.2 9041924.1 8512826.4 5016517.3 8969319.6 8951202.8 9475597.5 5879671.9 9280502.1 8744101 9314804.6 9394922.8 9322713.5 9212649.9 9250541.4 9863800.4 9448465 9472866.2 1362290.6 2669100.2 5580559.2 8850069 9209823.6 8887205.1 9345295.7 9750130.6 9918805.6 9403621.3 9667765.7 9428054.2 9854830.8 9024907.9 7961703.6 9525766 9679386.8 9865598 10136667.4 10273994.3 9913905.5 9413883.2 9002645.2 1209004.6 4161993.9 2692230.7 2945114 2838673.8 2734779.1 4843923.9 7591201.3 10055391.4 10465836.1 10101407.1 6238379.6 9051403.5 8206166.8 9393781 8847442.6 8982023.4 9476155.5 9454820.1 6396411.9 9506075.2 9412737.1 8930451.4 9636546.7 9584388.4 9344650 2587010.2 2825934.4 3153844.6 7503776 8356795.4 9953874.5 9995715.7 10579320.5 10023440.6 7536972 10314813.2 10011850.9 8781481.2 8855560.1 9551574.2 9520372.3 9660037.4 8618828.8 9211118.5 9563227.3 10262242 1531201.6 3381193 3010456.1 3765816 192.9763_291.7 C02543;C02914;C11499;C11537;C16069;C17205 Glycerone sulfate;Dihydroxyacetone sulfate;(S)-2-O-Sulfolactate;(S)-3-Sulfolactate;(2S)-3-Sulfolactate;(2R)-3-Sulfolactate;(R)-3-Sulfolactate;3-Sulfolactate;(R)-2-O-Sulfolactate M+Na;M+Na;M+Na;M+Na;M+Na;M+Na Multiple NA;NA;InChIKey=CQQGIWJSICOUON-RUOZJJLTNA-N;NA;NA;NA 192.9763 291.7 4;4;4;4;4;4 192.9764_16.8 808076.9 165708.2 200594.7 130764.4 91804 137171.8 513816.8 174983.9 195066.1 196019.5 224964.2 200988.6 270825.3 235510.1 253027.1 248456.1 277767 216066.1 252123.5 270916.6 248491.3 290037.4 265432.4 255390.3 274056 2480008.4 96516.2 101246 210028.3 171697.4 168956.6 207421.6 290284.3 298118.7 206851.7 260992.2 241197.1 283928 229038.1 256051.2 259694.7 279994 222219.6 217164.1 232761.3 256371.4 253893.3 265465.6 177146.8 137575.4 89869.9 2549688.1 0 0 138387 259272.4 186980.5 189042.5 154141.9 187154.6 212194.3 204809.2 201336 196966.8 215669.1 244446.8 240433.6 220441.7 272037.8 252221.6 279206.6 342880.7 218012.1 260144 146970.1 0 639868.7 144747.9 166017.7 194488.6 220858.8 210267.6 225465 202175 220427 264678.1 234548.8 233054.4 233758.5 239600.4 238494.5 240157.1 219310.5 276777.6 225721.4 226947.8 275391.2 167024.2 149324.6 184036.5 0 1095551.8 5597.1 432484.3 0 64890.3 147686.4 166758 291502.8 79213.3 218540 104913.6 184590.4 460550.5 374331.7 194973.7 233515.7 241686.2 202749.6 415673.6 217199.5 282319.2 378738.9 35982.5 0 159852.1 327558.6 190118.6 267800 237867.5 419040.1 189396.6 250738.5 457738.9 377190.6 275365.9 410169.4 551032.8 304116.2 274570.3 378313.7 278848.4 337279.6 680434.3 229879.4 382455.5 47927.2 649851.2 0 2319882.3 54390.6 100096.4 127651.7 170510.3 355700.1 208783.8 174196.4 259407.9 173803.3 237813 193979 222509.2 238541 217249.1 240584.2 229371.2 292438.7 293840.5 279186.7 313480.1 291914.1 323469.9 224286.2 130812.2 108572.1 114513.2 182436.4 196430.1 197018.9 196814.3 391036.2 215397.2 217569.8 251060 246903.8 239697.3 320313.6 304108.5 157116.1 231420.8 247618.5 239039 175243.5 252135.7 234560.6 255551.8 165616 120622.5 1328486.6 0 34317.4 1252049.2 27652.9 123162.6 168574.1 159265.3 209822.6 183927.7 177420.6 183464 199410.6 254456.5 391248.2 291921.7 189637.8 178602.3 190634.1 216170.4 126470.5 284736.3 190194.9 290759.9 118218.5 1880344.2 41870.6 140194.7 188559.1 379083.1 209737.4 327681.8 283684.9 314385.5 215172.6 212869.6 312174.4 230180.1 309137.4 263892.1 336750.5 223202.1 233242.6 439984.3 217587.5 1317166.2 94176.7 55300.8 102873.7 192.9764_16.8 C02543;C02914;C11499;C11537;C16069;C17205 Glycerone sulfate;Dihydroxyacetone sulfate;(S)-2-O-Sulfolactate;(S)-3-Sulfolactate;(2S)-3-Sulfolactate;(2R)-3-Sulfolactate;(R)-3-Sulfolactate;3-Sulfolactate;(R)-2-O-Sulfolactate M+Na;M+Na;M+Na;M+Na;M+Na;M+Na Multiple NA;NA;InChIKey=CQQGIWJSICOUON-RUOZJJLTNA-N;NA;NA;NA 192.9764 16.8 4;4;4;4;4;4 192.9987_82.6 0 1191361.7 851718.1 658160 0 457696.7 0 2630109.8 0 0 0 0 0 2514880.8 609281.8 437587.1 0 690919.2 265789.9 607892.6 1272394.7 0 0 0 0 672570.4 609627.2 879306.2 0 0 370629.6 0 477870.3 0 0 0 279002.1 385419.5 594320.3 455759.6 303631.8 307070 0 0 0 0 0 1729706.1 745438.7 530278.5 654046.3 874257.1 781534 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200659.4 240157.2 0 0 0 0 0 0 0 0 0 0 2235490.5 0 1864470.6 500637.3 0 281293 939276.8 0 0 0 0 331295.3 624215.8 846675.8 1132195.7 414704.7 775556.5 0 0 0 0 0 0 0 0 0 0 0 0 2613803 0 0 1501833.7 0 0 0 0 354224.7 0 1376606.4 0 0 0 850073.7 382390.4 0 0 1756360.3 453684.2 274889.7 196730.3 0 0 252726.4 307538.9 0 380342.1 0 1331997.6 1454339.7 1233915.1 465852.5 1421027.7 1429002.4 1493645.7 542145.5 368014.7 0 0 1104545.2 386335.2 422992.4 538326.3 443963.7 385792.2 0 449817 443413.5 1005161.3 543450.7 422209.8 670005 444774.7 322841.3 0 798902.2 558279.3 709997.7 788744.6 340772.6 0 316743 0 0 0 407257.1 2709659.8 0 470671.9 625645 2574554.4 0 0 361877.9 0 364255.4 0 450927.5 296046.5 0 1205330.9 1156581.2 1162447.1 802447.9 783327 742204.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 571612.6 0 0 3543901.6 519136.9 545141.4 456794.1 0 595224 0 0 0 352281.7 1069616.4 652886.1 399542.5 0 357676.6 500854.8 0 467600.7 479185.9 880107.7 1582110.7 581363.8 646092.2 545984.5 926857.6 0 192.9987_82.6 - - - - - 192.9987 82.6 4 193.0065_19.2 965534.6 329545.1 333916.9 659282.1 138347.1 162079.6 69544.7 115406.8 108891.3 323166.9 125419.9 283497.3 146841.5 287540.4 166182.7 97752.7 68479.1 253501.8 305120.7 222909 256751.5 81922.9 218939.7 185090.3 385779 430970 164530.2 91526.7 105155 269601.4 7428.4 75472 102413.9 85770 264594.3 168132.7 151870.5 200002.1 186048.6 318615.2 264261 264292.2 290356.5 129400.7 132440.5 6459.7 127190 173602.3 124611.5 173468.5 156384.1 535104.4 248611.2 0 436639.3 190496.7 211135.3 122778.9 165232.9 292761.7 276064 172428.4 293781.7 206166.1 271747.4 190519.4 242507.5 344956.2 249312.9 145119.5 176780.2 126157.7 162667.8 338567.6 492252.8 373226.4 235494.9 51771.2 402884 53543.7 141484.8 248882.6 167258.7 186652.4 47140.9 95679.7 319844.1 136157.4 74105 407999.2 94143 90364.1 179263.1 211667.1 89364.2 34360.5 172891.4 181936.5 122375.5 51949.1 0 153718.7 177458.9 188558.3 191142.6 131788.1 241659.9 146464.2 167573.8 207214.4 242591.2 171334.3 336101.6 125059.2 294674.7 199174.3 259268.1 229212.9 166399.2 196332.6 208180.4 147389.7 241413.3 196368.2 98237.3 189733.7 408697.8 121898.8 157528.1 158982.5 165115.3 116304 128973.7 236581.6 204825.5 77083.1 47181.9 575796.8 337197.5 209343.4 178554 143039.8 133990.7 148593.2 111296.9 238205.7 408154.7 520288.1 195087.3 267539 284248.3 325463.8 302459 173154.3 314648.7 116913.4 297852.7 120474 309397.1 227805.3 228496.2 135218 195302.9 211231 72719.1 157819.6 279240.7 136102.7 188911.8 178602.5 138219.1 262141.7 339445.4 721618.1 126375.3 160011.1 176121.5 218293.3 224752.3 170025.4 132115.8 127087.6 101105 149098.6 147516.6 164740.7 160616.1 277484.5 96289.5 110666.2 149452.5 128321 241733.3 228359.4 86685.5 197135.9 174409.1 503842.6 154527.1 173495.2 172823.3 159576.5 172655.2 185300.1 179517.9 174989.2 181518.4 171300.4 194791.2 263690.7 186078.6 177007.3 205607.1 198550.2 182384.7 173307 174682.4 177623.6 185217.6 167279.6 182339 195653.6 183341.1 173709.8 162040.2 178478.2 158927.9 164124.6 166894.6 188892.5 172864 186190.2 168748.9 160679.3 2090230.3 201219.9 168538.2 161877.7 172640.7 184661.4 189325.5 192902.5 175967.2 167462.2 173912.5 179737.2 167986.5 193.0065_19.2 C03753 2-Chloro-14-naphthoquinone M+H Multiple NA 193.0065 19.2 3 193.0065_295.8 3463338.5 4055526.2 2736187.1 2998756.7 3171186.7 5339895 3547218.4 3890135.3 5374652.3 4805020.3 5202437.5 3639584 4633838.4 3693253 4676586.7 3572983.4 3444108 5557368 4053360.2 8462678.8 3756680.7 3645866.9 3482451 3763432.2 3719164.6 2094391.9 2000463.6 3246270.5 4782992 3510651.3 3432889.8 3026233.6 3510837.3 3402151.6 4663949.2 3446960.8 3413922.8 3314739.3 3394697.5 4254001.4 3389804.5 3264776.3 3355957.9 3201964.7 3568413.8 3226909.9 3068778.2 3244421.8 2090978.3 2459484.1 1689205.8 2006131.8 5497246.1 0 2960775.4 1856676.4 3251841.2 4030474.4 3431096 4539683.4 3886041.5 3708711.8 5175389.2 4332416.9 3844816.3 5162678 3454621.2 7516484.2 3860603.8 3266523 4122304.2 3704132.7 4135392.6 4106721.5 4766187.3 1671094 3086052.9 2691564.4 3153009.1 3890238.1 3781984.9 3614471.4 3799188.6 3161992.6 3231251.4 3385200 3706061.8 3873995.3 3125969 2894069.5 4384122.5 3126114.1 3937012.3 2962384.7 2860839 3428430.5 4603769.9 1963890.6 1854171.5 1524060.3 0 1943879.5 1574481.4 3076587.4 2821257.8 2724897.6 3503257.7 2879745.1 3191661.3 3395015.3 4917880.4 3354486.9 5459222.7 4480396.1 3466635.5 3413831.6 3708538.7 3631819.4 4310113.1 3626255.4 3342202.4 4044177.3 5197443.5 1773169.3 2344721.5 3908533.2 2610029 3657438 4173672.7 4655182.2 3359562.3 3703861.9 3271565.9 3940341.3 3125827.5 3054283.3 3370003.8 6066802.3 4866776.9 3551095 3802795.4 3268287.3 4193971.8 3356467.8 3265340.8 5667045.8 4903195.1 2382806.2 1046427.2 2228710.1 3686987.3 2625485 4159871.6 3327728.9 6271992.9 3557253.8 4504583 4112260 7244077.5 3989500.8 3814623.6 4290712.3 5895834.9 3423283.9 3477222.4 4190197.6 3450309.1 3879943.1 4174036.6 3409442.8 3073967.3 3939589.1 5099053.2 4048936 2249741.5 2858308.5 2802343.5 3503710 3324626.5 3032371.5 2834264.1 2693081 2853572.8 2996946.4 3203594.5 2687942.7 3857249.4 3684953.4 3016319.6 4024062.8 3003534.2 2482542 2423148.1 2727720.7 2258388.9 2594695.2 2253197.7 2739279.4 2196644.9 6460168.5 2587717.4 2434331.8 2873986.4 5222465.3 3501336.6 3326037.8 3462967.4 4338561.8 3937130.3 3368793.9 3218428.7 2940645.6 7618821.6 3822709.5 3997927.7 3498492.6 3393711.8 3363133.1 3221576.8 3368094.1 3150724.8 3638725.8 2907144.4 2809089.5 2903964.9 2882131.2 2550577.6 2853035.7 3068257.6 2815536.4 3057150 2826823.5 2988089.6 4068338.9 2627089.9 3316634.8 2858421.3 3039157.9 3100328 2937003.5 3090120.1 3529026.8 2806043.4 2804694.7 2711917 2619762.1 2495831.5 193.0065_295.8 C03753 2-Chloro-14-naphthoquinone M+H Multiple NA 193.0065 295.8 3 193.0153_117.5 0 3228281.5 5022364.6 3218954.6 2081151.5 0 2350447 3068503.9 3133330.7 0 3128312.8 3366113 4189722.9 3499019.5 2814872.2 2196268.4 2629968.2 3019694 2353327.4 3180885.8 3505376.9 3011233.5 2385653.4 3113922.9 0 4653933.4 5557639.3 2388193 0 0 4367509.7 0 0 3086503.6 3690532.4 3768105.8 7055497.5 2403652.2 2485324.4 0 0 0 0 2920587 2549393 2796305 2495785.8 2699954.8 4076517.9 4287476.9 9086065.7 0 6059403 0 3233898.9 0 4304859.7 3391908.7 4395265.7 3229839.3 1819078.2 2897356.6 2390405.8 3930882.5 3545285.8 3574890.2 0 3892167.5 0 2520230.7 2535655.2 0 2047953.4 4002926.5 6221860.3 0 595632 2643487.3 3164158.2 2908644.6 3131754.4 2854091.2 2237399.8 2429926 2625011 3594072.9 3782879.8 2836967.8 2704571.5 2578941.3 3324935.4 2660705.8 3654985.2 2729719.6 2665428.9 2475593.5 4215522.4 5718010.4 5492131.2 8278322.4 0 6490132.5 0 2723841.4 2017795.5 4448181.2 4011579.5 3165730.2 2545296.6 4524854 3476570 2602926.7 2183451.2 3751277.4 4524324.5 4331589 7597981.3 3126729.8 4727624.4 3039776 2471391.6 2738192 3450451.2 0 2379392.7 3067971.8 0 2984628.6 2283125.5 2654170.5 2620318.3 4869647.2 2958349.7 1837803.4 2566078.7 3158599.4 2477542.6 0 3952769 1254751.9 3391416.9 3356530.1 2322123.6 3147353.2 3624881.2 3782258.3 4672454.3 1478295.8 0 0 0 0 0 3691936.1 2640728.9 3578163.3 0 4197888.5 3801407.5 9331365.6 2404218.2 2963255.3 1841056.4 2604612.8 2961599.2 2325348.6 2318500.9 2915639.3 3241175.9 2148728.2 3975452.9 3230808.5 2207259 0 6223118.9 3692072.1 3727138.4 3218787.1 3064921.5 2987947 6835554.2 3580245 2991818.8 2904430.3 3121955.5 3695318.1 3321293.2 2399015.6 3026998.9 4980277.7 2728219.8 2645588.4 4203219.3 3145055.8 3032467.7 2161698.3 3305715.1 3499045.4 0 0 4745000 5057471.2 0 2954371.4 2333734.4 3592852.7 3680228.1 2287556.4 2586613.3 0 3174193.9 2519402.6 0 2371371.1 2253373.8 2691729.8 2586699.5 3048521.4 4015060.3 2947992.6 2428914.9 2581903.1 5686951.6 5232654.5 3218825.2 3435888.9 3057584.4 2606342.9 2254225.3 2544379.6 3412457.1 0 2624688.2 3671557.8 0 5541218.5 2984848.5 3192547.9 3674928.6 3128129.4 2671703.7 5204139.2 3828941.2 4111345.5 0 9526211.6 0 193.0153_117.5 C14431;C19350 Methidathion;Bis(2-chloro-1-methylethyl)ether;DCIP M+2ACN+2H;M+Na Multiple NA;NA 193.0153 117.5 4;4 193.0278_79.9 2264844.2 3875436.1 3600502.2 4021343.8 3081721.8 554855.7 1014279 2520481.7 906125.6 802683.1 4650401.9 1365919.7 1747662.2 1164566.4 1185154.5 1084515.6 1826722.1 2922612.7 3052176.4 1077005 690861.5 626816.5 1165212.3 5465722.1 1159876.5 3771053.2 3500598.9 5192256.7 819644.9 4771645.1 2235294.9 2456586 3294436.8 1426410.8 1354210.9 3552083 2896028.4 704684.6 1339560.2 1936308.7 451604.5 1309161.4 452851.9 1539046.6 1014649.8 1381402.8 1082849.9 986908.4 3141890.4 3329331.3 4337103.3 4231424 3083678.9 3266919 2204624.8 1301231.9 524031 166658.7 2268168 4881266.6 2109496.9 7062924.6 2751532.3 4076399.5 4436847.7 1508847.2 827371.9 3770891.7 2893147.2 1757038.2 5284299.6 671578.5 364182.7 161745.4 3000405 3195287.8 1551393.2 1818464 2143829.7 2525131 3172257.3 2026604 1749818.4 1667350.8 1384443.1 867045.2 1547651.7 3253889.2 1003740.7 1889339.2 2368843.7 2187812.9 2424030.8 977758.8 714175.7 1592842.3 960814.8 3042818.9 2540379.2 3789835.1 5553917 2883631.5 3220138.9 1720856.1 1496461.1 2861343.1 2366211 2192028 1488702.6 2045066 2444921.6 2781391.8 1416078.5 2135852.7 4233182.2 400375.6 2636969.8 3982595.6 2124989.5 1250177.2 3914893.8 3841189.8 1235278.6 3040221.5 1038360.1 1583985.8 632733 1595033.2 3588652.5 1430464.2 1072391.8 2838503 1095589.3 1795373 604271.6 3469895.3 1937190.8 254647.3 807945.6 1096611.6 1258832.8 385100.1 2063061.6 1107639.2 1673358.3 4066841.9 3833321 4689860.5 7021897 3679355 4759453.9 1032049.5 2225312.1 3505588.7 2729371.7 670634.6 723393.3 3765512.8 1264894.1 735324.4 1125830.5 1021199 2948250 703223 2025194.6 904047.4 756871.8 831014.8 2158132.2 1760622.9 1545765.4 698834.3 2638166.2 4511837.5 1714726.8 2196021 3676594.7 2026329.3 1747197.5 1060333.9 2552890.6 689362.3 610802.4 1009509.9 2926712.7 1883016.6 3957531.3 2138308.8 5689194.7 1709260.4 341740.7 1805908.1 1563717.3 2365384.2 848489.9 1797925.3 5525336.5 3745797.6 4708673.5 5048202.1 3537941.2 3479235.4 2221253.4 2397081 3513870.8 2292106.5 1257503.4 1783235 1465233.1 4837237.4 1563541.5 1558264.4 2651389 1340468 2833877.1 2751720.8 1446615.9 3305886.5 640131.9 747269.7 1364678.2 1993779.8 4145506.1 3971667.6 2675467.2 3061663.6 4034490.9 3886484.1 822440.7 2312134.2 2108522.7 1942319.6 200394.7 199013.1 399261.9 631091 488094.7 4198818.9 3556009.7 469762 366705.8 194819.7 170640.2 3093414.7 2740383.1 3933739.3 1577804.9 193.0278_79.9 C01107;C06609;C06610;C10061;C14949;C14950;C18627;C18911 (R)-5-Phosphomevalonate;(R)-5-Phosphomevaloonic acid;(R)-Mevalonic acid 5-phosphate;trans-13-Dichloropropene;trans-3-Chloroallyl chloride;cis-13-Dichloropropene;Euxanthone;17-Dihydroxyxanthone;3-(26-Dichlorobenzylidene)amino-6H-dibenzobdpyran-6-one;3-(24-Dichlorobenzylidene)amino-6H-dibenzobdpyran-6-one;13-Dichloropropene;D-D 92;(R)-4-Phosphopantoate M+H-2H2O;M+2ACN+H;M+2ACN+H;M+H-2H2O;M+H+NH4;M+H+NH4;M+2ACN+H;M+H-2H2O Multiple InChIKey=OKZYCXHTTZZYSK-ZCFIWIBFSA-N;InChIKey=UOORRWUZONOOLO-OWOJBTEDSA-N;NA;InChIKey=KDXFPEKLLFWHMN-UHFFFAOYSA-N;NA;NA;NA;NA 193.0278 79.9 4;4;4;4;4;4;4;4 193.0285_289.4 1468127.9 1572788.2 1288469.1 1292822 1136952.3 998549.8 1864213.6 1832179.7 941161.9 1457462.2 1394606 1484408.5 1691816.9 1525155 1675237.1 1342871.8 558326.8 1317943.4 995678.5 1740459.4 1363891.3 986547 988835.1 1407361 1148359.2 1693324.1 1658754.5 1657129.3 1470096 1697732.1 1635536.3 1374776.2 1313397.5 1502471 1035522.6 1525953.4 1530545.8 1926167.4 1244910.8 1382045.3 1390345.8 917291.4 939851.3 1573989 1289790.3 1685327.7 1526094.2 1409007.5 1773456.8 1569047.9 2005669.1 1428687.5 1977267.3 1295878.5 853819.7 1684013.6 1577485.8 1209254.2 1706263.2 1380482.3 1418917.6 1763645.9 1364515.9 1534219.3 1812253.2 1575713.3 1652500 1753789.1 1841648.4 1175652.6 1455893.7 1301878.8 1548219.7 1208033.4 1947055.4 1588056.5 1442170.5 1061413.7 1619703.2 2150006.2 1123101.3 1195102.5 1627317.1 1725358.3 849254.6 1654087.8 1129898.8 1657849.2 1314072.4 1764534.6 1450722.3 929182.6 1184517.9 1100668.7 1430645 886838.2 1420992.7 1167770.5 1174567.6 1526372.2 1782055.3 1370788.1 1541387.5 1942957.7 1521215.8 1825393.4 1481180.4 1084136.1 1231470.7 1003090.9 1498742.5 1569625.9 1680102.6 1248866.3 1550365.2 1373592.8 1564925.3 1402074.7 1505090.6 1383639.6 1479890.4 1687859.7 1489558.1 1552783.4 1118037.3 1143013.3 1100535.3 885616.9 1289479.5 1338166.3 1066927.2 1921959.4 1277860.9 978359.7 1884049.6 1398764.8 915707.5 1709942.6 1764618.2 1717919.4 1616047 1009943.7 997367.3 1913035.2 1698632.1 1654075.1 1212705 1827184.7 2004865.1 1781767 1991900.5 1901672.8 643852.5 1306057.6 2069163.5 1911140.6 1266343.3 1060238.8 1652720.7 1389628.8 1166520.5 1839823.4 1249373 1413777.5 1107839.8 1501281.8 1275733.9 1502230.3 1538478.7 1526219 1931451.7 1549397 1201458.9 1757042.7 1574316.9 1370284.2 1452138.7 1102708.3 1061239.6 1217199.6 801790.2 1665333.7 1231449.2 1853399.7 1176885.7 1244124.8 1595332.5 1482197.9 1711776.9 1593171.1 1539298.1 1711873.1 1282375.9 1014193.7 1578957.4 1437959.8 1615571.6 1283794.8 1670229.8 1596476.4 2089355.3 2016428.7 1928923.9 1496868.3 1907538.6 979776 1583771 1583578.5 1659626.4 1502800.9 1207120.4 1480304.7 1416273.8 1444068.3 1417189.1 1386492.6 1371471.1 1067124.5 1450842.8 1538557.3 1612814.7 1454123.5 1494145.5 1440251.4 1545154.9 1651978 1099628.1 1800260 1267676.8 1208075 1327355.9 1426818.3 913135.6 1745558.9 542800 1488653.5 1497397.3 1480490.3 1458167.7 1453650.7 1204503.6 562741.9 1286108.7 1729231 1240216.8 1510970.6 1480741.3 193.0285_289.4 C01107;C06609;C06610;C07139;C10061;C14949;C14950;C18627;C18911 (R)-5-Phosphomevalonate;(R)-5-Phosphomevaloonic acid;(R)-Mevalonic acid 5-phosphate;trans-13-Dichloropropene;trans-3-Chloroallyl chloride;cis-13-Dichloropropene;Ticarcillin;Euxanthone;17-Dihydroxyxanthone;3-(26-Dichlorobenzylidene)amino-6H-dibenzobdpyran-6-one;3-(24-Dichlorobenzylidene)amino-6H-dibenzobdpyran-6-one;13-Dichloropropene;D-D 92;(R)-4-Phosphopantoate M+H-2H2O;M+2ACN+H;M+2ACN+H;M+2H;M+H-2H2O;M+H+NH4;M+H+NH4;M+2ACN+H;M+H-2H2O Multiple InChIKey=OKZYCXHTTZZYSK-ZCFIWIBFSA-N;InChIKey=UOORRWUZONOOLO-OWOJBTEDSA-N;NA;InChIKey=OHKOGUYZJXTSFX-KZFFXBSXSA-N;InChIKey=KDXFPEKLLFWHMN-UHFFFAOYSA-N;NA;NA;NA;NA 193.0285 289.4 4;4;4;4;4;4;4;4;4 193.0347_88.8 0 2394193.8 1912923.8 5301776.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4095105.9 0 0 0 0 4746446.9 5907384.7 2563400.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1564409.3 2262312.3 1512728 15325960.1 14376054 0 0 1291447.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9483953.8 9359793.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 940267 0 0 0 0 2714998.7 2711276.2 1394511.6 4319076.9 4399471.4 3397675.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2871296.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152090.4 0 0 0 0 8905270.2 8566330.7 866763.4 1208819.1 8515013.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13341158.3 81877.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3059797.4 1141838.1 1040909.1 1569697.2 5503931.2 5262488.6 0 1176760.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10079871.2 10160474.1 0 0 3329377.5 0 0 0 0 328492.9 0 0 0 0 0 0 0 0 163424.2 0 0 293024.1 0 793536.7 0 193.0347_88.8 C00158;C00311;C00451;C00679;C02780;C03600;C03921;C04575;C04617 Citrate;Citric acid;2-Hydroxy-123-propanetricarboxylic acid;2-Hydroxytricarballylic acid;Isocitrate;Isocitric acid;1-Hydroxytricarballylic acid;1-Hydroxypropane-123-tricarboxylic acid;(1R2S)-1-Hydroxypropane-123-tricarboxylate;D-threo-Isocitric acid;5-Dehydro-4-deoxy-D-glucarate;(2R3S)-23-Dihydroxy-5-oxohexanedioate;25-Didehydro-D-gluconate;25-Diketogluconic acid;Carboxymethyloxysuccinate;(Carboxymethoxy) succinic acid;2-Dehydro-3-deoxy-D-glucarate;(4R5S)-456-Trihydroxy-23-dioxohexanoate;23-Diketo-L-gulonate;(1S2S)-1-Hydroxypropane-123-tricarboxylate;D-erythro-Isocitric acid M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=KRKNYBCHXYNGOX-UHFFFAOYSA-N;InChIKey=ODBLHEXUDAPZAU-UHFFFAOYSA-N;InChIKey=ODBLHEXUDAPZAU-ZAFYKAAXSA-N;NA;NA;NA;NA;InChIKey=GJQWCDSAOUMKSE-STHAYSLISA-N;InChIKey=ODBLHEXUDAPZAU-VVJJHMBFSA-N 193.0347 88.8 3;3;3;3;3;3;3;3;3 193.0441_59.5 0 2963661.9 607493 1010985.8 0 943314.9 342145.2 1352039.8 8599956 3069891.2 1006655.7 1259401.9 1680357.5 1632541.6 1069903.4 1757554.8 4115675.6 1988221.3 2469793 4706522.4 2992521.9 820578.4 878435.5 2699200.4 2247351.8 966990.6 1368841.9 2840172.6 2349963.5 706602.9 1840959 1820201.7 1049334.4 2373204.6 1326374.6 1864107.5 943657.5 1564212.7 1589613.6 2274103.3 791854.3 2321123.2 2171610.7 1201325.1 2274396.8 3373766.3 6970222.2 998047.7 2645722.4 1629820.2 10218214.9 5888367.8 8137610.2 7930845.7 3230266.8 2374080.6 581197.2 1535567.2 505737.7 967641.6 1535232.1 4242405 2471884.7 4092841.1 3289419.1 586512.1 1780478.8 1510382.8 916710 1929907.5 1252865.7 1198336.4 3877249.5 1861479.2 5651782.7 6272629.2 3449456.5 1325010.9 1342609.8 4042495.4 1195172.9 4886203.4 4820673.4 1201026.4 667838.2 295420.9 1227131.8 1219269.9 2147267.9 1785641.1 562052.3 463718.6 3066800.8 214952.3 1765667.4 2329099.2 1306815.8 2021787.8 1518464.7 523412.2 0 3312035 2203718.3 2584021.1 1828641.6 572833.4 545462.6 3496211.3 708301.7 3048829.2 3151520.5 3814459.9 2005000.2 346255.3 1335632.4 5881336.8 5896494.6 1767730.7 5165646.8 859656.9 51270.4 2167423.2 1270914.2 1283232.1 881523.4 3703573.3 0 0 363561.6 4164801.1 2342794.1 208662.9 386783.1 706187.9 2264700.1 2541855.7 4111976.2 0 0 124730.5 1221920.6 2127711.7 3524690.4 269851.6 1395337.2 863108.4 5750855.2 5494572.2 4808127.2 0 5923592 1582769.4 0 2643919.5 0 2636789.3 883277 765388.8 756679.8 425433.7 1176306.6 0 419115.2 2713030.9 1483418.8 754853.5 1434248.9 3513066.5 1968777.3 1434518.4 2744152 2657607.7 1317633.1 0 0 1303802.8 735468.1 1566078.9 4446359.5 1439138.2 2948761.7 2130901.8 1114975.4 623847.1 2254327 5565602 538848.1 1913696 1517339.5 1590581.6 1143091.4 1602574 2365319.2 10939531.3 2210870 1879050 0 0 0 1034119.6 1936739.4 3226508.5 3365440.6 416099.2 803186.5 0 0 1488296.4 833402.3 1759619.3 1548629.4 3466595.2 0 4265514.6 2782479.9 2841570 509693.8 7465865.8 4118667.4 641181.9 0 3837875.9 4523129.2 5733172 1514401.3 484351.9 311800.2 765346.9 1131737 786764.7 2470840.7 1814169.5 2091833.7 3292792.9 0 1368126.5 604216.8 1673627.4 425429.1 629985.5 110337.3 2469552.5 0 2888203.4 0 0 5828513.3 193.0441_59.5 C18529 2-Methyl-4-chlorophenoxybutyric acid;MCPB M+H-2H2O Unique NA 193.0441 59.5 4 193.0585_78.6 294213.9 68193.5 1166877 1577541.1 0 4106370.3 0 7188585.7 0 0 0 2328876.4 1478727.9 0 0 0 0 0 0 0 395500.8 2920666.8 1298670.9 0 0 1572443.5 181537.3 0 1723799 2178613.8 1539811.4 0 0 2080428.2 1488663.6 0 1731734.6 0 1761757.6 0 3271569.4 1172041 2268767.9 0 1980482.6 0 0 0 0 1373883.9 2230185 1184044.6 2054644.8 0 0 0 0 0 0 1314449.5 0 0 3494481.8 0 463580.1 0 0 0 2566820.2 0 0 0 0 0 1075095.7 22184.4 0 0 90783.8 0 0 0 4133589.5 3182629.1 0 0 1509911.7 0 2214670.8 0 0 3252573.9 0 0 1675146.1 0 851521.9 0 0 44377.6 0 1974649.4 0 679556.7 1698862 0 754518.9 0 491132.8 0 0 0 0 0 0 0 0 578946.7 1478257.1 0 928237.6 0 0 0 0 0 1862763.9 5249094.2 2896443 2791768.3 1736181.3 1145010.3 0 0 1134130.1 2375739.6 0 0 0 0 5298157.5 707674 0 0 1244393.3 1272406.2 0 0 5059461.8 0 0 0 0 0 0 3466422.3 3089322.6 1912859.8 0 1669972.3 875038.7 0 5164062.7 2021732.8 635903.6 2029889.4 0 2551772.5 0 765331.6 1419513 1847739.1 0 0 0 0 0 4059590.9 1354051.3 0 0 0 380136.6 1219964 0 351112.4 0 0 3069184.1 0 0 2683252.1 533596.9 0 0 1931178.6 0 0 0 2005386.1 0 326221.6 0 0 2186147.6 0 0 3140712 3074334.8 1905679 819514.8 4025099.7 0 321211.3 659586.2 1532935.4 3186163.6 583053.7 817152.9 1071274.1 5176243.2 0 0 272865.1 2349767.1 0 4044908 0 1276984.5 0 1283149.8 0 0 570705.4 0 2034542.7 0 0 0 0 934509.7 1532645.4 0 4959762.6 0 0 0 193.0585_78.6 C01041;C08055 Monodehydroascorbate;Monodehydroascorbate radical;Ascorbate radical;Semidehydroascorbic acid;Aminosalicylate sodium anhydrous;Sodium p-aminosalicylate M+NH4;M+NH4 Multiple NA;NA 193.0585 78.6 4;4 193.0638_97.8 10230174.3 25896418.1 18184306.6 17181717.1 4873644.1 4258320.2 4901202.1 5738412.2 4005769.8 3926851.7 4445497.2 3477346.5 3358241.3 3930042.8 5671385 3474808.2 5073776.8 5841208 4803437.8 4957177.4 5324060.6 4269748.1 3643976.3 6017339.3 4153653.1 20080200.6 19491463.7 3084834.9 6157414.8 3946948.9 4603007.8 3230194.6 5691054.4 5356285.6 7545074 6273417 5605126.4 5052894.1 4865152.5 3540755.3 6252995.7 5490110 5254217.6 4027752 6149723.3 10023945.7 7219514.7 4853579.9 12100165.7 10985262.2 27692065.2 29118119.7 24796960.5 24307680.4 4489290.4 4645975.1 5694274.8 6048435.4 4577189.7 4514957.5 6183822.2 5244923.5 5838656.7 6284568.9 7080042.5 5339499.4 4947789.8 4503899.2 4933514.2 7247786.1 4805588.3 6339206 4999301.9 5196316.4 20751218 20621270.7 4463465.1 5758055.6 5237315.9 5186595.9 6930836 6943565.9 6875304.7 5842008.7 4268972.8 4786128.8 4405822.2 4496744.3 4648693.7 3823098.2 4861739.4 5453994.7 3592155.1 3996437.9 5257432.5 5170951.1 4533638.6 12091613.7 11927196 19848252.5 27124901.3 16461125.5 16771887.8 5058857.9 4858610.4 4583448.8 5873403.7 5882189.4 4641410.3 5918382.8 5554924.7 8412847.6 5485578 5225998.3 5960501.4 4921276 4053755.4 3800848 4463342 3594331 6128326.7 5846972.6 4875378 12830123.5 5846442.9 4418800.6 6433420.7 4796909.1 4562672.5 5199836.1 3252564.4 4247873 4804150.4 7648795.7 3045114 4750336.4 4420956.4 6892764.4 5411289.4 5572297.2 5383444.3 4470842 5543361 4187402.1 5274515.4 7084960 22308505.2 19876271.5 30280344.9 17595175.6 21180539.6 1999780.8 3158577.9 2929896.8 3885458.9 2734963.1 3024435 4546156.2 3150545.7 4003656.1 4381164 5401738.4 3748270.5 3810788.1 3546148.3 8603419.3 3830326.1 4790631.7 7285106.5 6890920.8 4844785.2 8650199 4524439 28292414.2 4381709.4 4264878.8 8199360.2 4967930.8 5844331.9 7432853 9618932.8 9599115.6 4882587 5769192.4 6402954.9 5888280.2 6041699.7 4593830.9 8037499.2 4551793.2 6897208.1 5789474.5 5651734 6823051.2 5711781.2 7561024.2 18085791.9 8143041.8 25453460.5 27972961.3 17351791.1 16064729.2 7640155.5 4781149.8 6540417.4 7228094.7 5533771.2 5516590.1 6869778 3875970.3 5756203.7 6013896.6 751951.6 5591495.9 5760844.2 6297939 5295872 6510400.2 3404944.9 5343854.4 5402610.3 6096355.4 25948253.3 24625982.8 6255333.2 6239026.3 6037388.6 5631274.3 5005134.3 5580779.1 5298094.1 2990509.5 4158413.9 4936382.8 4106662.6 3447619.7 6834843.8 7203633 3861647.4 4755317.9 3218296.8 3023938 5207515.8 9387844.5 8393110.8 12067632.6 4551780.5 193.0638_97.8 C19298 Sodium ortho-phenylphenate M+H Unique InChIKey=KSQXVLVXUFHGJQ-UHFFFAOYSA-M 193.0638 97.8 3 193.0682_83.8 1045550.1 1049806.5 1489849.1 2052117.2 1115499.9 1128298.3 1578511.7 1304080.9 1022223.9 1194232.6 1329585.3 1019012.6 926704.7 1024306 1076226.1 906726.1 1150924.8 1105498.2 1407231.7 1046471.8 1316114.7 1403179.4 1806466.3 762914.6 887533.6 1757341.2 1859412.9 8142602.7 1810524.9 974547.1 1130371.4 0 1498263.1 993086.5 0 1336522 995855.4 1059856.7 1225588 1005374.7 928316.9 0 1142689.5 957642.2 1047277.8 1395654 1191760.4 828743.7 1793361.5 1739187.5 1056391.4 2032839.8 4099069.7 3301489.3 495607.4 864495.6 427369.6 741478.2 795659 1187233.7 1042105.8 1271384.2 1333590.2 1479132 4373243.8 1212310.1 886827.1 1718708.9 1306837.3 1428460.4 506888.1 3725877.8 0 0 2481547.7 2085926.7 0 505153.7 1775340.8 1151265.5 770828.1 923762.5 1039697.6 641641.8 0 715130.5 612553.8 474142.7 1545512.4 3486955.7 1165351.6 279555.5 1550854.7 0 334607.9 1350828.6 2595762.8 1709793.3 2440052.9 762145.1 0 2337779.6 3613967.6 1547717.1 1939984.5 1616590 940273.4 2265234 867460.2 1444031 1219991.9 640878.6 1606824.2 636583.5 744287.3 635751.8 987280.3 710917 944915.3 568760.4 1226319.4 1908571.5 403514.3 3005868.9 0 1234365.1 1445305.3 542766.2 543098.3 2582209.5 1158587.3 1683072 440683.4 691244.2 356108.3 994614.6 540354.5 0 0 920189 658594.1 513739.2 2578896.4 498058.7 708313.8 1981820.8 4258037.8 4347645 1989247.9 885214.5 3140114.7 685810.5 5040399 0 1497397.2 1280122.8 204221.1 920387.2 2768947.7 621318.8 949228.5 1498407.9 431087.1 587461.2 756981.3 804971.2 853377.2 715222.5 1337856 1084071.2 838263.2 1065012.5 906485.5 3564857.7 1036153.4 474103.8 574098.6 1785800.9 1390694.5 1432408.6 1712344.3 832129 742883.1 0 4081131.7 511340.6 1132779.9 838110.6 911269.3 863461.4 687156.5 713812.9 1445386.8 3033904.2 1461281.1 1093591.8 2927929.8 2222830.7 1239057.7 799681.6 3126179 2376597 2224968.8 1124789.8 1102214.7 0 3128266.4 1710798.3 1294427.5 631509.9 1460754.5 2239482.7 3219805.8 700206.2 1316138.6 771863 578178.3 762705.8 700440.2 333723 251696.9 1856320.4 2815741.8 2987678.7 1870769.8 1081777.7 1267629.6 1719329.3 1140083.4 1724089.2 972436.6 3147140.6 405182.9 204983.5 0 0 1158218.8 272258.4 402370.9 838390.4 474532.5 1046800.1 606843.7 1927604.4 2367547.9 814231.5 1855442.9 193.0682_83.8 C00021;C06553;C08109;C10552;C11034 S-Adenosyl-L-homocysteine;S-Adenosylhomocysteine;N-Isopropylammelide;Loracarbef monohydrate;4-Demethyldeoxypodophyllotoxin;(-)-4-Demethyldeoxypodophyllotoxin;(5R5aR8aR)-5-(4-Hydroxy-35-dimethoxyphenyl)-588a9-tetrahydrofuro34:67naphtho23-d13dioxol-6(5aH)-one;MK-129;2-p-(p-Chlorobenzyloxy)phenyl-4567-tetrahydroisoindoline-13-dione M+2H;M+Na;M+H+NH4;M+2H;M+H+NH4 Multiple InChIKey=ZJUKTBDSGOFHSH-WFMPWKQPSA-N;NA;InChIKey=JAPHQRWPEGVNBT-UTUOFQBUSA-N;NA;NA 193.0682 83.8 4;4;4;4;4 193.0776_78 2570043.6 557173 548144.6 2390803.2 2343507.7 1214975.8 1040883.6 702481.4 1372828.1 1089052.5 694358.1 619197.9 1218007.8 1649127.7 674592 1855664.9 0 1310665.3 994647 1125666 2512660.2 1888769.6 0 2264231.7 712048.2 679340.3 697920.2 1241195.7 1745980.2 716618.7 717760.3 1093322.2 1352501.6 1191465.2 2473270.7 1649533.3 1677943.5 821874.5 708262 1239253.5 1729381.8 0 1500884.6 1741225.7 1064141.9 1014716.5 1744009.8 610913.2 391640.7 0 809250.7 2316894.8 752429.4 790377.6 1858773.1 2310840.1 1092050.3 1788139.6 841130 2138360.3 1889974.3 1353771.8 1583398.1 1076729 1014093.8 581124.2 871009.2 1800671 690225.7 1806427 810052.3 278027.2 409415.5 1451565.7 777116.6 868422.4 1655039.9 1297141.5 2042553.3 973979 646848.9 2173707 2158651 1023828.7 442287 431090.4 767534.4 1201690.3 691438.8 2228517.3 1571283.5 1530005.3 1609221.2 172249.7 1780862 2098739.8 0 1446007 0 911933.5 0 405366.6 0 768380.5 1641177.4 1668568.3 984097.3 1034671 1151579 1552570.8 775366.1 1181618.8 1063389.8 949365.4 835341 978095 1366245.9 1730046.3 801133.1 1542527.5 840934.7 1590219.3 1262574.5 1449150.8 299763.3 742564.6 1204640.5 169750.9 2000516 507780.3 1779930.6 2519428.3 897824.9 2429866 1701216.4 1915851.3 2340290.4 0 0 1838643.4 2452584.1 1520763.8 2226864.6 1274421.2 2674967.2 1478388.8 851362.1 1124379.6 906707.9 548498.4 1728180.7 366687 4268524.1 1037796.7 1472298.6 1059933.4 0 926793.1 808668.9 1114360.4 893225.9 1444349.8 1217838.8 448819.6 1436383.2 1962692.5 927314.4 1301065.3 1735250.3 0 1320365.4 962884.3 977342.5 1522650.6 0 1518949.8 1220056.4 2222763 1150151.2 1460365.8 1570838.2 1216203.2 1349216 1759842.8 0 1965247.3 1586029.1 1691710.9 1791263.9 1225661.5 1215786 1260095 2026026 0 0 0 1234222.6 668683.3 604694.7 509168.5 1245944.8 539450.9 0 757193.1 1020038.5 0 1221123.2 905267.5 1265865.7 1017536.2 2446388.1 1775512.2 736438.4 907201.4 2106315.4 2096470.7 2559345.6 1225516.3 2117838.1 0 1221757.2 0 497657.4 524556.8 2384191.4 945194.9 563079.7 612968.3 1674041.1 2430516.4 1139101.5 1654999.6 1985777.6 1539850.8 0 795694.2 1572092.2 2108540.2 1046652.1 0 1713832.3 1934961.4 0 697081.2 0 498095.1 1553753.2 193.0776_78 C01748;C08504;C12143 Pyocyanine;Pyocyanin;5-Methylphenazin-5-ium-1-olate;5-Methylphenazin-1(5H)-one;Macrozamin;2-Aminoacridone;AMAC M+H-H2O;M+2H;M+H-H2O Multiple NA;NA;NA 193.0776 78 4;4;4 193.0822_71.2 0 7523478.5 6371996.6 6047147.5 0 0 607420.8 1351335.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6583750.5 6479437.8 1135875.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5125468.8 4954245.6 7560035.9 9237984.5 10100258.8 9652639.5 0 0 0 0 0 0 0 0 960446 730254.9 0 0 0 0 1119735.1 0 0 0 3108042.9 0 7916931.8 7596925.5 0 0 0 0 0 0 0 567725.5 0 0 0 0 0 1323682.3 0 0 0 0 308769.1 0 665877.2 5060270 5068121 6274965 6564548.2 5557165.5 5093567.8 1458973.5 747087.6 1019914.6 0 2398276.1 0 0 0 0 0 0 0 0 0 952166.7 0 0 0 0 0 5303898.8 0 835993.2 0 1838981.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1374989 0 0 758817 9151088.7 9419366 12464382.1 6618774.5 8835090.3 1385347.5 0 0 0 0 0 0 0 550352.1 0 0 306734.5 0 0 0 0 0 0 0 0 0 0 8529553.5 2210700 0 67872.4 0 271833.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5953527.2 4751055.5 6547601.5 8870122.2 6639893.2 6136127.6 0 3122758.1 0 0 0 1000639.5 0 0 2956097.3 450539.7 202414.6 128237 0 0 0 3505766.9 0 0 75493.2 0 8479679.7 8584206.5 0 1644092.3 0 0 0 0 0 0 0 0 0 577660.4 856493.6 0 0 0 0 0 0 4731159.5 4557890.2 5338336 0 193.0822_71.2 C00242;C01042;C01045;C05520;C11272;C14853;C15996 Guanine;2-Amino-6-hydroxypurine;N-Acetyl-L-aspartate;N-Acetyl-L-aspartic acid;N-Formyl-L-glutamate;2-Amino-3-oxoadipate;2-Amino-3-oxohexanedioic acid;Fluorobenzene;Benzoapyrene-78-dihydrodiol-910-oxide;78-Dihydro-78-dihydroxybenzoapyrene 910-oxide;7-Cyano-7-carbaguanine;7-Cyano-7-deazaguanine M+ACN+H;M+NH4;M+NH4;M+NH4;2M+H;M+2ACN+2H;M+NH4 Multiple InChIKey=UYTPUPDQBNUYGX-UHFFFAOYSA-N;InChIKey=OTCCIMWXFLJLIA-BYPYZUCNSA-N;InChIKey=ADZLWSMFHHHOBV-BYPYZUCNSA-N;NA;NA;NA;NA 193.0822 71.2 4;4;4;4;4;4;4 193.0973_25.8 112139988.8 11026393.4 17567293.3 18336638.5 1196383.8 5100457.4 5828345 0 2515971.3 1535926.7 0 0 4832039.2 0 0 1162533.4 0 0 0 5807745.1 2193082.1 4595859.2 6153246.2 1503231.3 0 18106829.6 19339749.3 4525197.7 7144381.4 3258132.6 6033395.4 0 5147003.2 2522436.2 0 5187965 3870142.1 2944507.3 7308704.9 3149251.7 2288941.7 1849509.5 4575071.8 0 3628989.9 3636984.2 3511692.4 5082823.6 17973219.9 18100361.3 11024421.8 11098416.9 16314389.5 16909979.4 5838567.5 1514217.7 0 1171824.4 5279573 757369.8 3159059.9 1478426.4 0 6471874.2 0 0 0 0 5739069.5 6548920.2 4197091.9 0 4807857.3 0 16633596.1 15964390 1325591.3 0 1449247.8 3406270.1 79485467.7 751856.3 563151.7 1505033.1 5913269.4 3034126.2 5698414.6 0 852484.9 1817322.1 0 85325874.9 722313.9 565981.9 535653.5 516579.7 796603 15507193 15541563.4 9738718.6 19469265.2 34635505.2 34815435.4 0 2233688.4 4594685.3 3230852.3 0 705865.9 0 0 3559986.3 0 6278477.7 0 0 0 1935791 11350625.1 377241.5 0 0 4425389.4 35984677.6 0 238458 2286684.5 3564997 219585 0 4911913.1 11895416.5 0 3761970.1 0 2201157.7 3549975.6 840194.5 6879163.8 0 0 0 0 12459256.7 2284157.6 5013767.3 33756354.7 33351371 21281564.5 14648627.2 30669205.6 20196198.8 0 0 2515045.2 0 0 0 0 0 0 0 0 0 0 689666.7 0 1418187.9 617692.9 0 0 0 0 24956659.2 20930505.7 0 0 0 6566123 0 1280894.8 0 0 1949849.5 4478972.5 2097826.9 64428625.9 122707.7 0 0 0 0 0 1309233.6 65910600.7 0 27008582.3 14563300.3 13522080.5 13374056.8 20486356.7 19658543.3 2265476 0 2143988.7 1855852.5 1003847.2 1962816 0 5249768.3 3729296.8 2667810.2 2541634.9 2961890.2 4831657.3 2421177.7 3123569.2 4416421.5 3052689.7 3030158.2 1778355.1 0 20893477.1 20469669.9 884052.5 0 5136113.2 0 3071522.3 0 0 4923776.1 5548718 3339737.2 2306053.1 5560047.7 0 0 0 0 2725029.3 1745511.5 635789.9 18966857.6 18735842.3 12885230 106526194.4 193.0973_25.8 C09907;C16151 Acanthicifoline;26-Dihydroxy-N-methylmyosmine M+H;M+H Multiple NA;NA 193.0973 25.8 3;3 193.1224_24.1 1508905.3 1238983.3 883019.7 1147470.2 1860122 3108013.8 2099847.8 1904469.2 3973449.6 5176122.5 5968401.9 1622933.4 1741286.6 1112001.6 1955019.3 2500487.5 1313810.1 1740168.2 4232123 2523462.4 2112804.7 2180067.3 2617584.9 3479571.5 2504204.6 929272 915725.8 5114360.4 2427032.3 5895062.6 1321035.9 2832395.8 5240244.9 3829383.6 850312.7 4881000.8 3176001.4 1242523.6 1901585.2 908298.9 3549548.3 3005154.1 2210508.9 2876444.3 5160772.2 3607020.2 2383502.6 996447.8 946776 936500.1 1317917.2 8338032.5 663336.5 731887.1 3031173 1716357.3 1112360.7 1999575.3 2986314.1 3312587.1 1762884.5 3325880.3 707152.2 2199830.4 1697572.7 4302122.4 2402875.2 2537268.5 3246563.2 4546277.7 2894488 1508355.5 2720169.4 1663203.9 793744.3 833231.1 1815196.7 3619368.7 2022715.2 1420323.6 3015805.5 2931309.9 4205568.5 1422854.9 4009864 2423483.5 3595479.8 3289319.1 3386393.5 5197442.9 2221945.7 3747828.9 991305.6 1877834.2 886842.7 2731345.1 2386067.2 649404 718382.1 1871615.3 1105324 612086.9 735444.1 1976565 3192350.4 2674175.5 3367674.1 648863 3969189.2 845806.4 2033637.6 4067410.4 3759884.4 2850394.9 5226539.5 2346713.1 4109492.7 4143007.7 768096.6 3684886.4 2117540.7 5462439.1 2301033.3 534211.7 2693808.1 2210466.2 320818.5 1320730.9 3837830.3 1733467.4 1055359.5 4615574.7 4531158.8 2931493 1628354.9 4400794.9 2388255.4 813780.1 4367525.5 4421258.2 3100707 1792169.2 2901175.7 2283286.8 2445835.5 3825011.2 623349.1 345863 1359150.1 1895792.8 2130221.3 889085 3561555.2 2079790.3 2717847.8 2575652.6 1744028.5 2962801.1 2672313.8 1233510 2594368.3 2339112.8 2762297.4 3459262.3 4576244.7 394304.4 5649859.5 3997506.2 3581087.8 1428452.5 2716876.1 848684.4 1080478.9 2371991.4 371025.8 4284379.6 4507663.6 608796.3 2681478.5 2685288.3 4760224.2 1543424.9 3614811.1 1203103.3 1068243.8 1725388.2 2570839.7 2113852.4 1953869.4 1836318.5 3239574.5 2184163.3 2926110.2 6792508.8 4490821.7 2202260.9 378498.4 365550.9 2337762.7 3372162.7 438439.8 146839.9 1124735.7 4702107.4 3372352.9 2637500.7 4592783.6 3047534.7 3702245.7 3525369.9 3432352.7 3076518.7 3520158 3427021.8 3323258 2640116.1 4822980.1 2665347.7 2138032.5 5110803.9 2732144.2 3225244.7 284404.8 385007.6 4457554.3 2569976.5 4803332.6 3365796 236292.3 2122965.2 3584794.7 3120492.9 1166851.5 820730.6 595542.1 3041417.6 2624027.8 1885652.1 4008964.4 2424496.1 1275671.5 3028008.8 1535963.4 235357 401620 2208271.9 865233.8 193.1224_24.1 C09909;C17853;C17875 Thymyl acetate;Senkyunolide;Sedanonic acid lactone M+H;M+H;M+H Multiple NA;NA;NA 193.1224 24.1 3;3;3 193.1312_244.1 990273.3 509467.1 580308.5 561633.1 1337751.9 952146 796980.1 1689220.8 806965.6 1556554.4 903964.6 1408426.9 1161269.6 1153157.9 1291475.8 835644.9 1145388 1285703.1 1347130.8 1384158.8 1529731.4 1378423.7 628300.4 1009753.1 787379.1 781194.2 472930.6 1041899.6 984071.7 1064837.5 1473624.3 569994.7 1208631.8 1594485.7 853329.6 960967.2 1368140.9 1206547.3 1200774.3 1162208.5 1443654.9 957899.3 854359.9 1261098.6 1248588.1 849984.6 1162455.2 1607157.9 1035972.7 821057.1 578495.8 0 1308742 429390.3 587254.2 793856.7 937133.8 1447610.8 675031.3 1116015.5 796666.5 1152611.4 1023468.1 908584.6 874988.3 878799.3 1327850.5 1027251.5 944528.7 1646094 891624.5 1283767.7 1643308.6 1681561.6 961638.4 597981.3 1085449.7 963273.6 1382044 1228320 0 1138335.5 696231.9 1243715 879337 1608401.5 1013403.9 563771.6 1123212.5 1115248.3 923276.4 838460 1594497.5 912561.9 1000306.1 706675.9 1525167 1216423.1 1541904.9 1025344.3 1105036 1553552.5 782209.5 512765.3 1152128.6 1249886 1197291.3 1004895.2 1187982 278116.9 1177162.2 1010360.5 1375391.5 1077614.5 1386945.4 1364313.5 883250.9 1325076.8 874468.6 943464.2 1116605.6 1665028.2 462214.2 1295927.3 1393058.9 1153795.7 980796.9 1449983.5 947007.2 1259719.6 1270053.9 941512.3 987053.7 948655.3 1037479.4 776851.8 600890.6 1485219.1 741512.5 1221774.7 1027392.2 581244.7 778712.9 775041.4 809659.9 1531435.7 1102304.4 0 670144 1119410.7 567745.4 1527959 1106686.4 788690.6 1169210.6 944798.6 622968.2 722234.4 851763.8 405879.6 642287.3 1340164.5 1059854.4 844537.6 677573.1 917964.2 863248.7 639098.7 1182015.3 693300.9 1475624.4 983543.7 1227111.6 773193.9 1306629 1102753.7 1383335.1 800298 1518404.6 1096622.6 793719.4 1772732.3 1593881 1545902.6 1099692.8 1275537.7 1075273.1 924937 858258.4 1071238.6 1221216.5 1292474.5 1296906.7 900037.6 1399944.2 1073233.6 873208.4 619326.3 1468967.1 913190.7 932487.1 1255874 1183085.9 386036.3 903865.8 980319.2 754407.9 381020.1 571738.4 1153817.3 1364344.8 1469749.7 1151345.3 1333434.5 675907.1 1141145.6 1394386 867754.2 887853.2 1410402.8 1820084.1 1096178.3 1117345.1 1298102.1 1386402.3 1146689.9 992324.5 1562781.9 1295761.9 1064133.4 1194935.9 732321.6 444878.2 834333.9 648825.1 739966.7 1160310.3 1294009.1 1106960.1 891617.6 1339614.7 551248.9 970662.5 956235.4 845517.1 1159251.7 1128591.6 193.1312_244.1 C02722;C07753 N-Methylhexanamide;Ibutilide M+ACN+Na;M+2H Multiple NA;InChIKey=ALOBUEHUHMBRLE-UHFFFAOYSA-N 193.1312 244.1 4;4 193.1316_53.6 1214250.4 2895261.6 2620603.1 3179661 3559013.6 2977646.4 3625397.7 2614408.4 2986359.1 3118292.4 27026449.7 2413398.1 3574581.5 2216164.1 2491980.1 2070621.5 2794036.7 2693875.4 2861062.4 1455998.7 1835638.5 9772359.3 2331637 17690067.8 3733271.5 4126094.3 2737083.2 16213682 2371713.6 1936688.5 1426859.3 3201023.4 918995.1 8051238.8 4164538.3 3575790.5 2695623.5 6784170.7 2971436.3 3716572.1 2644701.1 2942219 3396408.8 2648431.8 2098240.5 3779197 1605207.4 2489699.5 2474676.2 3574710.9 4418964.8 0 1200428.2 709347.5 2518555.2 1823828.7 2195201.3 1406418.7 7305320.1 2576435.8 2365568.7 22440490.2 2252091.2 2106093.3 15214576.1 2047057 2574576.2 12298045.4 4891247.3 9383482.2 2561550.5 6380301.4 2865541.1 1817487.4 868664.6 2266564.6 7474086.6 2191520.2 2336805.2 2225380.2 14490379.3 2854544.9 2551908.5 1541434.8 2563892.1 1597350.5 1668239.7 2592350.5 1919904.4 2881017.7 16141925.8 1797954.5 10913390.4 4503882.4 1403809.1 2930894 2475885.9 2822937.2 1921371 2611313.8 2549607.1 2447991.8 2664170.5 3214393.2 3104473.1 2985697.2 2315897.3 2071029.1 2687728.5 1554939.2 8562596.7 3051113.8 3518563.9 2956522.3 2915985.4 2480807.6 3161308.6 20210162.9 2897313.6 2930829.8 2016706 3306877.2 2805630.7 1213802.8 2762762 2590088.4 2156188.2 4591125.4 2558395.7 2707886.1 20823600.8 1217188.7 2769615.4 3007379.6 2619162.9 18608783.6 13255809.1 5112967.3 2680365.6 3002385.1 3081579.4 2129736.9 2359518.6 5592561.6 2946243.9 2087833.4 140942.9 0 1004622.6 3695582.1 2300377.1 1042274.4 2907756.7 18100414.7 1922736.1 2981828.1 2592686.2 3135506.2 4096963.3 2183944.6 2457689.9 4138886.1 6711845.4 4201950.3 7417377.9 3133686.5 3599262.8 2501025.8 2579813.5 3440399.4 5245376.5 21919990.6 3493378.7 622939.6 2203350.7 2827624 3129279.1 14225044.7 3382395.4 2338700.5 3883303.8 3781703.6 3958989.8 3301652.1 3128477.6 3827054 3952717.3 3299239.8 2611678.5 3567432.6 3860328.5 2689640 1634347.4 3544283.2 2312258.7 2217250.4 1626727.9 1736101 594838.6 1518009.7 2167767.3 2455100.7 2872412.1 13941712.1 6155469.7 2787965.8 2658145.1 23008273.1 2352245.1 10017845.7 1878375.3 2903603.2 2497657.6 2791346.2 2964445.8 7766003.9 2652569.6 23280499 2702741.5 2938522.9 2597104.2 2570092.8 1997001 2529821.1 2660512 1668348.2 10382223.3 3218319.6 2548506.6 2808646.8 2472644.1 2632741.3 3693629.7 7525312.4 941173.2 2794367.5 2736357.5 2437241.2 2238970.2 2519281.1 2086606.2 2766967.1 2628984.1 1981006.9 2896956.9 1488358.8 2404822.4 193.1316_53.6 C02343;C02442;C02722;C03711;C07911;C08300;C10158;C11776;C16719 ()-Norephedrine;d-Norephedrine;Norephedrine;N-Methyltyramine;N-Methylhexanamide;N-Methylphenylethanolamine;alpha-(Methylamino)methyl-benzyl alcohol;Phenylpropanolamine;(-)-Phenylpropanolamine;(RS)-(-)-alpha-(1-Aminoethyl)benzenemethanol;(-)-Norephedrine;D-Cathine;Cathine;()-Norpseudoephedrine;Mearsine;alpha-Methyl-m-tyramine;Gepefrine;(-)-Norephedrine;l-Phenylpropanolamine M+ACN+H;M+ACN+H;M+ACN+Na;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H Multiple NA;InChIKey=AXVZFRBSCNEKPQ-UHFFFAOYSA-N;NA;ZCTYHONEGJTYQV-UHFFFAOYSA-N;InChIKey=DLNKOYKMWOXYQA-VXNVDRBHSA-N;NA;NA;NA;NA 193.1316 53.6 4;4;4;4;4;4;4;4;4 193.1436_109.4 1043080.5 1327918.9 1096688.9 1161931.3 921944.8 941634.3 444007.6 675873.6 1186713 963576.6 387294.7 644074.9 777508.3 1256853.9 674822.5 590722.5 527622.3 612414.4 587793.4 426271.4 543201 707564.2 1022622.8 1316990.5 642665.4 1575234.8 478004.8 745618.4 656954.3 996079.7 467343 403962.6 481874.1 1063038 862737.9 718837.6 921432.3 443184.6 518488.7 559391.7 718562 368765.5 634666.9 1112230.8 532042.4 1004606.8 855948.1 755899.8 1305080.6 929417.2 720649.7 440554.2 1136165.9 951797.1 547083.4 1127299.3 576793.9 924132.6 504463.3 544331.1 780204 673421.6 435462.8 312602.3 721274.8 912057.9 473508.1 407321.7 656369.3 606224.8 1182238.9 1275003.5 1236584.9 730845.3 1074245.4 1275270 828865.5 630870.4 515092.3 798813.9 1168231.2 636645.2 1268764.1 603492.3 964728.9 944922.9 660577.5 672389.4 496696.2 732126.3 880686.1 532610.9 636664.7 1100808.8 280322.5 904653 882361.5 903398.5 1585463.1 1069956.3 1437061.9 1308468.7 763765.5 877501.1 1264465.6 1425341.9 872132 581356.3 617559 600818.7 864881.8 753176.2 682191.8 1081841.8 1006039.2 775164 829629.3 906939.1 588275.5 708971.8 843614.2 571219.7 884017.9 1353076.6 781393.1 461273.7 687213 981814.6 924948.4 970364.9 1362803.5 804639.1 862043.2 1024422.7 294781 475443.4 283176.2 364475.1 385648.3 633723.1 822923.3 681733.8 374806.4 860110 818253.5 1103711.9 1099442.1 533747.1 280869.4 705700.8 480133.3 1001287.1 564161.2 720285.9 452010.6 580353.4 759163.3 696153.3 1113047.4 896226.2 1378785 793334.5 908205.6 722341.2 800445.9 637532.2 783863.5 477625.2 746604.5 408582.1 682171.4 782678.6 1358886.2 604580.4 656740.1 530757.7 984531.4 582541.4 549681 1847118 784968.2 566242.4 627680.2 632535.2 778546.7 1035464.4 1068208.2 695310.3 868013 1102958.4 742253.8 299837 669426.9 446768 873141.1 1004758.6 1104704.5 1440664.8 1160551.1 371456 991268.2 659063.2 669661.8 770671.7 884237.3 581621.5 991931.7 653670.7 912576.3 723465.5 946855.3 1148385.6 842654.2 500700.7 1002205.3 729632.5 1150447.6 1145161.7 1125117.2 995299 1304705.1 1122876.1 301184.3 1358597.1 436554.5 456470.7 920495.7 610213.5 774176.4 635895.2 574383.9 850260.1 1250489.6 313611.5 652522.9 849776.8 972460.4 348739.2 1246598.6 622799.4 289435.3 1206724.8 777591.8 1320756 612947.3 609600.1 1002248.7 193.1436_109.4 C13650 Debrisoquin;Debrisoquine M+NH4 Multiple InChIKey=JWPGJSVJDAJRLW-UHFFFAOYSA-N 193.1436 109.4 4 193.1436_221.1 996215.8 1759889.8 1404407.2 1446884.3 941261.1 1413540.1 642455.3 826102.5 1299735.2 1147628.6 1164680.8 1210562.6 951479.9 255018.3 1455803.5 1012876.3 1611101.5 1746770.1 1756365.2 1481249.4 1582663.6 1300994.6 1253258.9 1327897.7 903908.5 1106987.6 899119.4 281613.4 1065308.1 1324701.1 998077.9 1493965.1 2176189.9 1315878 1993594.3 1283882.9 1188245 1069848.7 1004208.8 997127.4 976298.5 469019.1 710121.1 2002508 2313118.3 2190733.8 1923725.4 2357289 1639683.2 1529716.9 1167698.9 1462922.8 1631603.4 2202233.6 1546648 1703580.3 1307164.1 956748.9 881027.8 1084063.3 850118 1511289.5 1634729.4 677372.6 414381 785824.4 1087932.7 1260186.2 1087356.8 1318514 733454 1289003.7 1924644.3 1389018.1 555186.9 2386590.8 1522286.7 1008136.7 1118460.6 1497359.7 1218314.7 1316481.7 1935806.6 818849.8 2151757.4 1106801.9 1089245.2 575773.2 892796.5 1255348.4 1697809.7 1179248.2 1767910 992753.6 1095990.7 1231359.8 1674341.4 2160985.9 2206417.9 2548104 1995122.6 2347638.6 2176840.9 2255521.5 2439364.4 1417797.8 1081974.7 797791.3 792018.7 1509775.7 2080644.2 1137722.2 520504.4 1262138.6 848454.9 1456788.9 1068509.9 980924.9 1550068.1 1193624.3 1468202.9 1073024.7 1318386.1 839966.7 1145663.6 1124363.7 1272006.8 694055.5 1125833.2 354196.9 574325.4 930813.8 1632096.8 950681.4 1373045.3 1532674.9 1479871.1 1482600.3 612233.5 1623371.7 759506.5 573463.3 855099.9 998959 1303744 1202692.8 1556577.6 1592026.6 1467376.4 755860.9 1901758.1 957817.9 1009051.8 1862144.1 1817575.1 979293.4 2198721.4 817910.2 1173561.5 973245.2 1110708.4 1110277 1778779.7 1104894 1419678.1 330980 623773.9 951760.8 1301093.3 1662480.3 1220682.6 966052.6 1455032.7 965784.8 2138332.6 1464118.5 1130561.3 1276665.1 1632309.2 1232511.5 1115022.7 1237030.6 637186.8 1322511.8 786011.4 1688657.6 1061029.8 1491628 1654595.5 1697888.7 1054285.7 1915720.4 1469091 998568.1 743180.1 774110.6 1829429.8 692424.7 2911465.5 1274602.2 924553.4 1428752 593586.1 889102.2 1618308.2 651376.7 1754190.1 814296 1700693.1 2101905.7 983070.7 765092.6 893536.8 1745649.7 1744130.4 1533128.8 1570501.8 2212993.6 1535308.8 1432973 1846715.9 1170109.6 2067647.9 1566170.6 1304567.6 1261315 975588.3 2146417.6 474658.4 1363838 1784633 1601491.2 861019.9 1172801.7 1327212.3 588814.1 1065541.4 1575335.6 1462404.4 569784.3 1357257 609030.7 830802.1 2139885.1 2242131.9 1577694.3 917326.5 193.1436_221.1 C13650 Debrisoquin;Debrisoquine M+NH4 Multiple InChIKey=JWPGJSVJDAJRLW-UHFFFAOYSA-N 193.1436 221.1 4 193.1582_33.3 967001.6 4105564.5 348603.2 379143.7 4543635.3 4404713.3 1550228 1532828.6 2628510.3 7232152.2 8812427.2 1375865.9 774413 2049444.3 1723386.2 1486993.1 752827.6 4293342.1 5076591 2012417.7 2530211.2 1377145.7 3650776.1 2639815.5 2477201.5 299800.2 225048.3 6034342.5 2730910.4 8356744.9 1965788.9 2998685.9 5601821.1 1935076.9 3455268.3 3688271.6 2968975.9 2038286.3 2846217.2 1938354.1 2715851.5 9550454.3 4856673.5 2263379.5 4899698 3962331.4 2568296.5 2254767.4 272906.5 341367.1 431435.1 378205 250109.5 276308.4 4765489.4 2728902.1 979839.8 3993078.2 2427585.3 3024553.8 12243220.5 3279517.5 1789419.3 2383796.3 1037773.2 4136424.6 1505910.2 1492293.3 5445108.4 2392694.4 5461294.9 2939743.3 3367327.9 3761557.6 453445.5 265949.3 1557407.2 3078056.8 4093910.6 4794594.7 3388368.6 4222471.9 2036653 1075511.8 2722401.1 1829171.4 4746050.9 836056.5 5025531.8 4427892.9 3779136.1 4959786.9 3404028.3 2533710.3 1106892.1 2404072.3 4624843.3 179884.2 172950.8 421174.3 596036.7 479037.2 1613984.1 1520201.5 3913044.9 3323135.2 3882546.8 897429.9 3933914.5 2238787.8 1430845.1 2016887.3 8221808.6 3070878.3 4954495.1 728681.6 3807223 3659215.9 1670555.3 3278398.7 1794722.8 5158957.9 2927655.6 537404.6 4051650.4 3772111.9 1572456.2 1631687.2 3318560 2062685.8 1294149.7 4047149.2 4151977.9 3962104.9 3149956 1876081.2 2450845.6 13417170.6 2961775 2516875.5 2030417.9 7648169.1 2029669 634322.1 1822186.7 1517094.7 2870451.8 4259661.9 633772.4 107448.2 2841822.4 212810.3 5240435.7 2518278.1 869121.3 1574400.3 3489949 3662397.1 1751424.1 4084695.1 5793886.5 1764932 1634785.9 4303318.8 5289106.2 3136959.2 1867588.5 3118969.9 6545119.9 4287534 1902930.7 1223676.6 2174790.6 595982.8 447204.8 3912706.8 3850280.1 1207971.1 5401012.4 3594073.1 8712344.4 2274214.6 3185263.6 664393.3 1168600.5 1901847.5 1377597.8 6846258.7 340761.9 6222046.3 3873263.5 3353267.2 9426104.9 787860.5 2538244.6 2168902.6 186412.7 372995.2 1662641.8 1699960.2 712659.7 577440.9 2618920.8 4416123.4 2130307 1690124.3 3402518.9 2788541.7 1373308.5 2001114.3 3107403.4 2590578.6 5205859 2404743.1 3097564.5 1136912.4 4736320.9 2420320 3555164.6 2683767.8 2106371.5 6233935.2 720583 843825.5 8430280.1 1595728.1 3876219.5 1587167.5 1329015 3485171.1 3361038.8 6495200.1 1942348 2568109.8 13270478.1 4506307.6 2667734.6 1900342.1 4995712.1 2368177.4 2461114.4 2548891.7 1626282.2 854903.1 895622.5 673332.8 1889044.3 193.1582_33.3 C12286;C12287;C14698 alpha-Ionone;beta-Ionone;trans-beta-Ionone;4-n-Heptylphenol;p-Heptylphenol;p-Hydroxyheptylbenzene M+H;M+H;M+H Multiple InChIKey=UZFLPKAIBPNNCA-BQYQJAHWSA-N;InChIKey=PSQYTAPXSHCGMF-BQYQJAHWSA-N;NA 193.1582 33.3 3;3;3 193.1588_219.4 1677237.3 1023974.3 1060782.7 337274.4 1041317.2 1869320.6 1226007.9 690387 985640.6 1453583.8 1171714.1 1572789 409082.1 1387962.5 1435506.3 748823.2 1090306.6 1192914.7 986407.4 425035.8 1038340.7 636060.7 578088.3 717588.2 641187.8 1295979.8 1465599.1 1512982.7 1163747.6 749883.2 1108385.6 931473.2 1478082.6 1601026.6 2152240.6 828713.6 881735.8 868671.7 1035977.6 1611403.2 1003236.7 1687461.3 1980703.4 892449 1075816.8 1086842 963946.3 907182.7 1337108.6 1378884.9 1428654.1 1475911.4 1673106.9 876608.8 1020511.2 743005.9 1164083.7 785333.1 1600886.2 1132555.1 2042345.7 694480.1 1125719.1 615010.5 987049.4 518251.8 1350797.2 1001169 932527.5 1655464.1 1562977.7 1243433.5 1169663.1 1691102.8 1040479.4 1331064.2 2126690.4 1168663.2 1453833.8 658769.9 1289020.9 1041771 843011.9 771946.1 1094894.3 1010777.4 1164687.3 697334.7 828234.1 1377418.2 889149.1 491170.2 1300826.1 874377.5 238761.7 434452.3 1151915.3 1045671.7 1444062.4 1385333.5 1364900.7 2148964.8 1816474.9 1077786.5 1705767.3 451052.4 805771.5 1014429.6 691620.3 1142079.3 973921.4 890132.9 962186.8 1941996.1 1094466.7 980802.9 1272027.4 916867.5 1497182.5 1410874.1 1310501.5 1113990.4 675526.3 566798.1 1162945.2 528415.2 1042964.8 942113.8 875731.1 1378167 988791.1 825070.6 1464799.8 895094.6 543918.6 1078926.6 741334.5 1248170.2 690984.5 551379.7 1531144 902474 490176.2 1137476.1 1086851.3 876131 892881.5 1969129.9 1776220.2 1483251.7 987184.3 963788.8 1319045 935705.8 986146.7 1505493.9 1203660.6 507728.3 1014026.1 1414998.1 1182119.8 1417422.9 1096576.7 875208.3 1241129.6 630162.7 1304180.9 374927.6 346311.9 1517344.5 1604193.3 871341.8 554688.8 1305344.8 964322.9 1581899.3 1400010.3 747381.2 1895837.6 1543243.7 1471391.9 1482414.4 866170.1 960660.5 2230120.1 856717.4 1262989.7 933783.5 970142.5 864106.9 480743 583660.2 1349255.5 447954.3 1138739.5 1331754.2 1544227 1091047.8 1282269 1823897.8 1454056.2 1651697.8 619042.4 869210.8 673662.3 1081036.8 1902156.9 1031140.1 1798502.9 900772.4 963071.8 1279967 1340322.8 510227.4 894073.1 1225735.3 1226605 1218762 1481396.4 1362054.4 1323536.5 1159502.6 2106568.4 849931.2 1229322.7 1258584 1004055.4 1194990.4 758681.5 1063958.2 747019.5 633458.8 1008361.9 443976.7 522604.3 425877 1027648.4 947159.4 636227.8 1668015.4 1185487 1218211.8 1150515.3 716319.2 1495912.7 1711023.1 1824860 193.1588_219.4 C12286;C12287;C14698 alpha-Ionone;beta-Ionone;trans-beta-Ionone;4-n-Heptylphenol;p-Heptylphenol;p-Hydroxyheptylbenzene M+H;M+H;M+H Multiple InChIKey=UZFLPKAIBPNNCA-BQYQJAHWSA-N;InChIKey=PSQYTAPXSHCGMF-BQYQJAHWSA-N;NA 193.1588 219.4 3;3;3 193.1629_31.1 5241321.5 6153561 1472047.6 1534605.5 48249957.7 7980849.8 5507656.8 27165340 17591616.7 6253124.6 6687569.1 9183365.6 28891696.6 25075446.1 9208435.1 65504937.2 9444304.9 73721844.3 60500546.5 10945663.6 28363933.4 6929274.9 4750876.3 3555127.2 25217844.3 3718784.1 6104178.2 6003596.5 4004339.2 23622343.6 20431911.7 60714447.4 21419937 4238413.6 5072836.9 6507710.6 19542028 8290609.2 5217439.7 45796484.7 35816157 15317266.1 10808607.7 56761589.8 7396158.5 5224470.5 36645536 10015901.6 3732150.5 4444902.4 5007544.7 5780544.4 5865874.3 4508841.7 48699601.5 29593241.7 8358277.6 9391569.9 6218692.7 8617263 29113399.1 16464366.6 11317189.2 12173071.1 5984647 29539799.5 11248751.5 6241620.8 11531101.6 8105107.9 13151159.4 84280330 12676815.7 18919558.2 8313873.1 7769408.5 13623374.4 30828088.7 15010173.3 13985734.4 7495208.3 55523756.2 8010619.9 5428496.2 35640990.9 13414762.4 24146107.6 7767018.1 8862376 94731637.7 5581364.5 16013975.4 11967769.1 4143517.3 19631170.4 29851174.8 10486088.2 4127196.1 3623666.6 6864925.4 8933490.5 960918.4 1384974.1 17979865 46720154.4 78554229.2 7337971.7 5420197.9 13591510.3 6344123.6 3355768.8 26146193.1 23908606.9 41717501.9 8117921.5 3954291.4 23064528.9 17006547.9 12402486.3 15618750.5 45120973.3 30026072.2 2415942.1 779021.7 17461977.6 52589726.1 5699465.7 5993170.7 33875217.9 4180050.5 4075056.6 4027620.2 25530021.4 57206508.6 8084036.5 8848437.1 2718953.6 0 54292378.6 39232929.8 8069339.2 17012027.6 53087811.3 12412780.9 3131663.1 41394288 2460096.9 825372.1 3869463.4 4952107.1 3334542 2155103.4 80964329.5 7599928.8 6750425.8 32053238.1 29707738 41937923.8 7465345.8 7172034.7 10938494.8 14778956.4 5497033.4 32072783.4 4345064 4487750.2 28540701.9 5410952.7 10383593.5 65499744.9 6573226 8129793.1 17370002.4 3309577.1 2855968.4 49283444.6 22277299.7 5062288.5 22373740.9 4963995.3 22926174 7589558.5 15000273 6181467.7 9917560.9 24069288.8 3195403.9 15063434.2 8426503.4 22096949.7 80993996.5 60171662.5 18319192 25943338.3 14382143.8 6894810.7 13099165 9684396.7 17967517.7 9652878.1 5877027.4 4594895.2 8630424.9 10538981.9 9114441.4 8661970.9 70374812.6 10589580 12003740.5 8627261.7 35533690.7 8191556.5 35097432.5 30597290.1 51389857.9 6246441 14176764 7058875.1 14716129.6 12420777.3 16916421.7 11671798.8 8153670.2 7173432.3 31022332.4 7309836.2 8601872.8 25063544.1 7908178 63500285.2 27028967.8 107100070.3 12739711.4 10601778.4 9952393.2 18212892.2 10094935.2 8902424.9 19548988.4 15781734.8 14780970.3 12766432.8 13379236.4 5256729.1 6289988.2 6788136.4 6747797.3 193.1629_31.1 C00891;C10785;C14482 Pregnan-21-al;(15:1)-Cardanol;3-(Z)-8-Pentadecenylphenol;3beta-Hydroxypregn-5-ene;5-Pregnen-3beta-ol M+2ACN+2H;M+2ACN+2H;M+2ACN+2H Multiple NA;NA;NA 193.1629 31.1 4;4;4 193.1952_25.6 0 0 0 0 1856024.9 12484679.5 1073919.7 3346843.4 2617994.8 10494678.7 4686249.2 4763851.1 4895613.4 3045840.2 926648.7 2760323 1605679.8 2388982.6 2412083.3 3608275 1786273.1 4466264.9 3505628.8 5779570.2 2379465.9 0 0 14071431.8 1828823.4 11793526 1947134 2006111.4 2134250.6 839045.2 3931340.2 1650758.5 2077789.6 3126412.6 2689130.3 3990933.7 7030145.6 1966953.8 6615902.8 5715904.5 1172895.3 13710998.5 2156050.1 2956840.2 0 0 0 0 0 0 5048821 1306506.1 1817031.3 18031968.3 6631095.7 9364220.5 1163843.1 3222046.9 4273920 1465187.3 2156905.5 3880105.6 1625958.8 2995816.7 2705685.1 6456273.6 2715155.6 12793397.3 3433103.3 3453214.9 0 0 4633627.3 10624349.7 3193791.4 6676701.6 3856597.9 2578593.1 2842287.3 1015217.2 1643396.1 3734192.7 2010460.6 1605782.3 1795020.6 2145602.9 2301676.1 4959848.1 3994121.4 1040737.3 1997341.1 10842672.4 2630407 0 0 0 0 0 0 3211712.5 4936256.8 11564195.8 1061564.6 9228387.4 3062105.4 1108093.8 1956007.5 4979507.5 0 3564155.6 2071840.2 2483257 2197493.9 3201241.7 5227943.1 1983262.2 6258686.8 1233443.3 1354436.2 0 989409.7 4643325.7 5140611.5 4276778.6 3273918.1 1133326.2 18440699.6 3525965.7 4281423.6 3989858.1 1722004.2 1757091 3501040.8 337044.1 5760349.4 7433794.1 1887874.5 1529873.4 0 4412318.8 11188953.4 3150027.3 0 0 0 0 0 0 1410655.1 8039082.9 11827774.8 1289716.2 0 943366.3 1830685.8 1570417.8 2861929.6 0 7096951.1 2207475.9 9599297.1 9159148.5 2835295.2 4807580.4 2871280.4 1665913.9 1543079.2 15761582.7 3173452.3 0 0 0 3386574.4 12901019.1 2816512.1 3000788.6 2967726.1 6565603.2 2069598.5 1438689.4 941622.3 2221986.6 5109576.8 4268231 2712694.4 1653649.6 3199779.8 2427330.3 1790545.1 4612746.9 0 3704295.9 0 0 0 0 0 0 1246959 5996016 5775376.8 2800769.9 10220764.2 14930959.9 1945202 1299343 4499609.2 2563588.6 2826009 2112686 4513712.9 2330057.7 3496120.6 4307190.4 1362811.4 942618.5 2825401.4 1606376.7 0 0 12956966.5 2390815.9 4625612.9 3941962.8 2663308.4 4247785.8 3345940.2 2316531.3 3185800.1 4342783.2 0 14508596.6 1053899.6 3258924.2 0 1247519.8 2324794.1 8756133.8 2505463.4 0 0 0 0 193.1952_25.6 C06424 Tetradecanoic acid;Tetradecanoate;Myristic acid M+H-2H2O Unique InChIKey=TUNFSRHWOTWDNC-UHFFFAOYSA-N 193.1952 25.6 4 193.9069_54 6650319.8 3262048.6 3366967.8 4594024.2 3138870.6 3275646 3266827.5 3768698.7 3624577.3 4297083.9 3474616.7 4145451.6 3401129.6 3506645.1 4773291.8 3817449.4 3116190.2 4055625.5 3586335.8 3459642.8 3525321.3 3311482.2 3829102.9 3527728.1 3541788.8 2877944.9 3589698.5 3701381.5 3677679.9 4049901 4341420.1 3991984.4 3566432.7 3280675.6 3883504.1 3707655.8 3952554.4 3544550.3 3622626.5 3625890.6 4256382 3646808.6 3978075.5 3180645.7 3604566.5 4339412.4 3533470.8 3346100.9 2968761.1 3337978.6 4819916.6 2482094.8 3377083.1 4079161.4 4319334.2 4092674 3620309.7 3626394.9 3394913.4 4185434.4 6300891.6 3623336.6 3608052 3594842.2 3292993.5 3766810 3536521.1 3358831.6 3688426.5 4715931.3 4152976.5 3300829.7 3345316.6 4164149.2 2770955.7 4024604.5 4015036.8 4054172.8 4769582.1 3417239.3 3837927.3 3821389.4 3677661.8 3348714.5 3862254.7 3617200.4 3639939.6 3438151.7 3428059.2 3077321.7 3565222.3 3695440.6 3065024.5 3876373.9 3416201.7 3654569.5 3889924 3523437.1 4585502 2519525.4 2825647 2443857.4 3334444.9 3623987.7 4798591.3 4634388.3 3373676.1 3101149 2954261.8 4344423.6 4581798.5 3125766.4 3315637.1 3876030.5 3916816 3256117.7 4018881.4 4237341.1 4067057.7 3916107 3450654.2 4063627.4 3563225.6 3608941 3836645.5 3678415.2 3805815.7 2882201.7 3749774.9 4047639.6 3584028.3 3352173 3837971.1 4165606.5 3801296.1 3920719.5 3608939.6 0 3949894.8 3095400.2 3882156.1 3401327.3 4138004.6 3438686.4 3766553.8 4214263.6 2026064.6 3412563.1 3993714.1 2710713.4 6846073.7 3286326 3343827.2 3637490.3 3201532.5 4280292.3 3534171.5 3900314.7 3514650.4 3682642.6 3285775.3 3266743.2 3432659.6 3686221.2 3925858.5 3563950.4 3710405.2 3613040.3 3753055 4076450 3773170.6 3858292.4 5297003.5 4454719.5 3250156.1 4298701.4 3687237.4 3496449 3401825.4 3777687.9 3513836.8 3956076.5 3599891.2 3245483.3 3187205.4 3229457.1 3844942.7 3488089.3 3893624.4 3460074.9 3850563.1 3727531.5 3757210.7 3506857.2 3451968.4 3711538.8 3737954.9 3921792.8 2867214.9 3305421 3715412.2 2855219.2 4530421.9 3354226 3708524.2 4073401.1 3764902.4 4460743 4102460.4 3907003.9 4093221.1 3931410.3 3034030.1 3633298.3 4047349.9 3963662.9 4195175.8 3512366 3482641.6 3277850.3 4283860.7 5218160.2 2215872.2 3381676.5 4097666.4 3869174.8 3890010.5 4252140.7 3384147.2 3221012.2 3390413.6 3094210.2 3251797.6 3587105.9 0 3215659.4 4208075 4222039.5 3984385.6 3746612.8 3633880.8 3698930.5 3690704.6 4841872.1 2705279 3034764.7 3424721.2 193.9069_54 - - - - - 193.9069 54 4 193.9738_148.1 3200197.1 4202763.7 2540535.7 15303674.8 11537659.9 9932822.9 11297489.5 8393092.5 4982160.8 11468224.9 15312406.7 15218136.9 7913264.3 8986384.7 8731382.1 10193934.5 8968214.7 14507817.2 5830108 7407309.5 7934955.9 8362216.6 12887155.6 10214448.6 1105803.1 1653952.2 5246259.8 7512025 10489875 5539321.8 6873283.5 10031632.1 10934526.5 1300483.8 2709257.7 9801067.5 7509924.1 7192013.1 3998321.5 14406893.2 11536582 5389385 5072290.8 7618701.4 7764439.8 2080875.3 721095.7 11940063.6 10093314.4 7859367.2 8725396.2 2944886.8 3453163 2212403.4 5112725.9 12175355.7 8686232.3 6369425 8260211.8 11073824.7 5146022.4 9710778.3 5954567.2 4304467.3 8072317.3 9296376.6 8176991.7 11959413.4 3139048.9 14910682.3 4694680.1 10795579.4 14259080.9 15975922.1 2987876.7 4343377.6 9260809.9 10193410.5 9079693.1 9063391.6 7369745.5 6865197.3 3529152.5 9251666.8 16115613.2 8079159.7 3249577.7 11572658.1 2931639.7 5763222.4 3461786 5909259.9 11025301 3956733.5 6028475.4 16143651 11290465.5 8674654.1 7033884.3 4494428.6 3849239.8 3845988.2 4736136.5 5263022.1 7281593.3 4628127.4 14220799.3 15681163.8 5795946.3 2360996.3 7151153.4 3431172.5 11388658.8 10955579.5 5457494.3 2779608.8 9112404.1 11904509.5 7152276.6 7241491 9863827 6518517.1 4298010.6 3177750.6 10762097.9 5254430.3 10931550.3 14029370.1 12491030.7 6904636.6 9245056.7 8990505 16095502.3 3193518.7 3837979.1 7376347.6 1971475.4 3366794.6 9765783.4 10718466.6 4946638.6 13479512 11936311.2 7508994 11941754.3 8042075.9 5819558.5 3166280.6 4955812.7 4354109 3035867.5 3835488.2 4260799.2 3205504.8 4313164.1 6862973.3 5853397.2 10997469.6 8727573.9 4987023.2 7201492.9 8090613.5 3066040.1 7727017.3 2869406.2 7120938.5 13451788.6 5907471.7 3214410 3136910.8 12170887.3 8920931.6 11301677 8072752.4 10863019.8 6930968.4 9140244 10518434.5 4164908.7 13770833.4 9527194.9 13881246.6 2596679.3 9521844.8 9264326.9 15369351.5 2770313 12430186.4 14871298.9 12775182.8 8258971 4736473.3 7979538.9 3103241.9 2516071.7 7674301.8 11767107.8 14536314.2 11278214.1 5483331.3 3667794.6 9354802.9 6433653.8 3617333.4 11252215 3439960.3 2963049.3 5020182.1 8365664.1 7788825.9 12491098.2 7389911.8 4647915.4 10480168.3 7960090.1 4918832.4 9106619.5 6729910.1 10680140.7 12534715.6 13341850.4 7115119.7 7190290.8 7090618.1 12989536 3597752.7 6895630.6 6694704 8641422.5 6102004.5 9194445 3591594.8 8469702.3 7872909.5 27109212.3 9835349.2 8961121 8419265.4 3902871.4 11485570.2 5026389.2 4694730 10884171.7 5800063.9 10128848 6172776.6 6446006.4 193.9738_148.1 C18586 Calcium formate;Formic acid calcium salt M+ACN+Na Multiple NA 193.9738 148.1 4 193.9738_17.9 6221077 3764360.8 3829835.6 3965430.4 3947080.4 3990307.3 3994764.4 3904691.4 3649252.2 3815281.7 3754484.2 3877366.1 3822775.6 4044917.5 3759938.6 4168690.2 4253081.8 3940015.1 3689571.6 3918606.2 3780221.2 3941837.8 4154227.8 3949788.6 3829135.6 3805280.4 3773785.5 3989227.6 4010898.8 3797301.9 3808744.9 3862493.5 3965352.7 4135866.9 3806469.8 3734895 3677196.4 3762574.5 3498555.4 3922806.4 3324069.1 3931239.6 3744499.5 4080522.6 4135414.5 3951574.2 3891042.6 3927192.4 4183509.3 4130897.6 3971940.5 5215373.8 4454395.5 4080303.4 3832093 4216070.6 3935317 3984722.9 4400119.1 4113291.2 4440043.7 3825198.4 3770543 3886573.3 3991081.2 3220412.2 4044360.3 3874550.4 4123802.2 3879264.5 3501519.1 4094690.5 3577785.8 3377769.5 3643409.6 4068453.4 3646786.7 3882536.8 3540435.6 3640849.7 4031237.2 3884838.7 3603869.8 3680314.4 3913924.7 3807693.8 4045197.9 4060085.5 3735614.6 3426316.1 3295681.1 3685687.4 3259489.5 3833050.9 4103359.5 3692676.5 4187379.1 3764702.2 4341000.1 3981821.3 4765414.1 4143324.8 3986878.2 4453683.9 4008171.2 4121099.5 3690891.2 3868352.7 4269444.7 4046589.9 3582879.8 3674627.4 3549374.2 4081397.8 4055199.4 3862375.2 4160372.2 4064545.8 3786108.6 3881532.6 3892672.9 3427948.7 3670125.7 4110829.1 4061547.5 3520318.7 4360994.1 4213504.5 3998200.8 3694117 3742939.1 3656868.2 3604179.8 3796402.9 3494286.7 3388942 3280483.6 5192707.8 4177759.8 3966452.9 3473067.8 3834892.9 3784247.6 3876126.3 3309919 3806030.6 3466813.6 3304832.4 3652053.4 4394283.5 4019528.5 4652842.9 4133223.5 4170260.8 2994769.3 2875237 4035755.4 3100355.1 3979889.2 3993670 3732689.6 4127545.2 4240530.5 3512195.3 3673242 3585580.3 3749958.1 3560913 3974927.5 3991893.1 3807212.1 3539060 3643339.8 3574942.5 4027560.4 3861031.3 4140612.8 4127275.5 3559622.3 3690422 3514750.9 3489669.5 3720310.4 3986091.8 4018831.3 3673407.7 3829567.2 3564516.2 3657498.5 3622993.9 3721712 3899211.4 3849478.5 3626532.7 4157082.4 3947160.7 4190961 4767005.7 3991843.2 3914861.9 3831266.1 3893536.6 4141296.2 3937973.5 3889343.4 3638136.9 4048265 4158820.5 4065619 3501528 3864663.7 3688959.2 3684450.8 3832022.7 3972808.7 3978470.3 3639226.9 3452275.6 3979212.4 3842975.3 4030526.9 3684894.7 3990049 3260091.4 3827555.5 3628547.5 4030728 3851267.1 3964345.4 3161255.5 3831014.1 3145120.5 4087323.9 3758740.1 5542514.2 4017854.5 3634804.7 3464841.7 4062937.5 3761149.5 3849893.1 3831660.2 4050181.4 3729071.3 3987647.4 3913550.3 4644857 193.9738_17.9 C18586 Calcium formate;Formic acid calcium salt M+ACN+Na Multiple NA 193.9738 17.9 4 193.9774_110.4 82905.8 0 0 0 249070.8 0 305812 315613 88215.3 173402.2 103803.5 114405.8 151576.6 163249.6 166893.8 261006.1 151406.7 166396.6 175611.9 490148.6 488095.5 257161.2 190389.7 376448.7 204221.3 0 0 0 0 0 267495.5 91349.5 120295.6 126915.8 117271.6 484904 182435.7 156828.2 428023.3 161136.9 139442.6 205792.7 176806.5 0 270224.9 343966.1 153406.6 186473.5 1578469.7 0 0 0 0 0 0 0 0 0 433089.4 158077.4 0 114890.1 291466.4 219190.3 137279 232043.7 143466.1 295086.4 103720.4 460780.1 225586.8 572459.8 189477.1 95433.9 0 0 1396889.7 0 52957.5 0 239969.2 0 55517.1 54865.4 70681.3 87797.5 205059.4 124626 115617.1 288529.7 96459.2 80064.3 286463.8 123329.7 378186.2 225853.6 416029.1 0 0 0 0 0 0 0 0 0 262814.6 8007 19532.1 3692.4 1208966.8 77924.7 85716.7 283629.6 372977.5 166910.6 65093.5 487303.5 976472.5 116874.7 133675 493324.6 501862.8 0 0 124699.4 222124.3 175831 137667.8 326592.7 171530.3 203111 142536.1 241119.9 162073.7 218937.4 218101.1 601194.1 188229.7 206339 135855.7 201122.5 179296.3 224078.4 349746.7 209367.1 0 0 0 0 0 0 0 0 0 0 139954.2 170105.7 556285.8 275702.4 118418.2 173515.8 185351.7 101205.5 150348.9 186176.4 239051.2 244977.6 143067.7 186478.7 194329 295749.2 211759.4 0 0 0 4393.8 70069 94506.5 688531.7 225820.7 874560.9 170419 275268.7 985440.6 439156.7 350175 264826.4 258776.2 425466.1 680484 371987.8 246902.8 248813.4 194838.9 141042 0 0 0 0 0 0 0 0 63828.8 171061.7 306309.6 199366.1 485.8 38838.7 545733.4 142753.4 345520.1 230838.3 418208.4 886983.5 162879.5 44312.4 0 166314.8 272196.4 1029834.5 0 0 0 146713.8 327696.4 69352.7 99354.3 308025.4 631003.9 191009.9 200735.9 183792.8 627653.6 235691.6 192962 258782.5 292941.4 178910.4 241923.2 405964.8 259500.4 0 0 0 0 193.9774_110.4 - - - - - 193.9774 110.4 4 193.9774_294.6 1091256.7 0 325500.2 92967.5 1208841.9 1537101.1 1377923.7 946524.5 1459799.5 785685 1105574 1427889.2 1140074.4 1214184.8 1263967.1 1322413 1103606.7 1072278.2 1325105.9 995398.6 767952 1754571.5 1193133.2 1514440.9 574989.7 0 596437.3 945248.3 1498206.3 1054710.1 1472646.3 1233181.9 1398163.8 1477762.3 1217727.4 1350500 1573596.2 1195652.8 1722196.3 1083657.5 1334661.6 1415573.8 1025480.6 1028707 1014010.7 1503255.2 1842714.3 1059069.6 681979.5 0 0 0 0 0 0 615776 543656.6 1003618.8 1001130.5 1822871.6 1709579.8 1280778.6 1108958.7 1344406.6 1467721 965255.5 1378932.9 1293428.4 1553515.3 1631259 1504428.5 971843.5 1187433.6 1061720.8 0 0 818874.1 443867.4 1002819.9 1072023.2 1494498.6 785732.5 1051207.7 1110598 1490825.1 1326450.4 1343754.1 551274.9 1173749 806724.2 893344.6 1055336.9 901424.2 1837333.7 1338774.3 938237.9 1458674.1 0 0 0 1013327.7 1284991.2 0 0 808489.4 933084.6 875878.2 1323820.2 1022002.2 586323 1424649.6 836311.3 993269.1 1327528 751415.2 578538.8 1029012.1 1265533.6 1634227.1 543538.1 1071351.3 1227920.4 1187900.8 0 722655 1261407.5 1215999.5 1098748.6 581828 782001.5 1273632.6 1245764 562063.3 1191263 1139648.8 1269134 1923916 1411926.4 2025467.4 1105216.9 1706617.6 1737005.8 1175681.9 1073848.8 1480306.7 1560287.1 954996.1 943247.4 0 0 0 0 0 1568584.9 958171.4 1128853.8 1496046.3 1318359.3 1355577.8 1189492.7 977549.3 1736389.8 1124157 1024157.7 1402231.7 1416801.7 978794.7 1638262.2 788254.9 734898.5 1392339 1437273.1 1402752.1 0 0 632892 1612179.6 518801.6 1365083.4 817734.9 1370033.8 1020920.3 1383296.8 1643445.8 907410 1230752.8 1135419.8 696425.6 1282748.6 1467290 616564.5 635317.4 1342964.2 773392.6 1418073.5 1514102.2 0 0 0 0 885848.4 0 0 719285.2 1499296.4 1194358.1 1505325.2 1177779.9 1106719.5 1289052.1 931615.5 1354826.1 1461315.1 1071499.1 1703967.7 1261156.9 590730.5 1024950.9 962012 1307005.7 869958.9 1499382.4 0 0 1033793.2 1022698.7 1330440.9 928679.6 649984.7 1349412.7 494328 1293960.3 941853.8 1552790.8 596312.5 850556.4 1334055.2 1358724.5 1330978 1283589.4 2008747.1 894176.8 1516191.2 0 0 0 415406.9 193.9774_294.6 - - - - - 193.9774 294.6 4 193.9986_47.1 2004854.5 14800378.3 5329522.2 4972644.1 2000913.7 2483591 1815401.9 2164509 2380551 2163604 3493015.1 1900954.9 1530102.2 2201257.6 2074124.7 1452675.6 2024556.3 3642291.5 2883367.3 2845215 2341485.6 2555097 1293822.2 2239214.6 1905962.1 7139377.5 5269832.1 4628901 3871120.2 3075537.9 2195344 2583493.9 2537609.4 1317163 5233918.9 1935318.9 1764014.1 2211863.1 2595825.4 2171866.8 848449.7 2049357.8 1699095.4 1847379.3 1655307.7 3333397.1 1747717.8 1526449.3 6218501.6 6731355.3 14833940.7 14284885.3 7870339.4 6849613 2026917.4 1928795.2 1567682.4 1931892.1 1914543.2 2400205 4568774.2 8738607.1 2636845.2 1856265.8 4745133.5 3290215.6 2518532.6 2221373.8 3472674.3 3498327 5568296.8 2779739 1746744.9 1406614.5 6763836.7 7364460 1345451.3 3093068.6 1383948.5 2896600 1274789.5 3282518.4 4298229.9 897680.4 1401068.3 1480431.5 1384521.9 1692497.1 2506280.3 1470779.8 1957720.6 877086.6 2911661.9 610561.6 1200410.6 1025127.7 2299600.6 4608170.4 4648194.5 12773487.6 12481821.6 4844189.2 5177076.7 1975572.5 1653215.7 1375967.1 2682942.6 2485856.6 1935764.7 3240573.5 3010425.1 3106381.5 3411146.5 2510968 3219433.5 1495599.6 1833119.5 2399692.4 2503652.9 1350215.3 1822164.2 3468190.2 1948720.6 5667762.7 2283315.9 2372254.3 2343418.1 2225773.7 1782994.8 2137280.1 1938500.4 1951168.3 2688392.9 3770601 2230480.3 2392603.4 1987182.7 475940.8 1903542.8 1807098.4 2013481.3 1717610.6 2196979.9 1355002.3 2696304.8 5046517.4 10668827.2 10913189.3 14834104.4 11757602 12556365.6 2113052.8 3545987 1862987.8 4093677 1624985 1223047.6 1723178.2 1786907.6 2484803.8 1997467.4 2246816 2046961.8 2054132.8 4423053.4 4298712.2 1625126.6 1553270.5 3002818.1 1423474.2 1000815.2 2083682.9 2469629 9250208.4 5991863.8 1767554.6 2582331.2 3195933.4 3146421.6 3255857.5 3603372.5 2313321.4 1480855.7 1922647.3 2849772 2693291.5 2584313.5 1950964.4 3193931.2 2127977.7 1498503.1 2141599.4 2502288.6 2819590.4 2465690.5 1886520.5 7491595.4 4560702.5 14719348.1 14659639.9 6450099.1 5907597.5 2360701.8 2078230.5 3557390.5 2530177.2 3051770.6 3120591.6 2363726.6 1748219.7 2440007.7 2013570.3 2935301.1 2883722.1 3216390.1 1541441.8 2211640.8 2325131.4 2325491.8 4073432.1 1607208.8 3711504.8 6746167 6851704.6 2398083.6 3931335.8 2776982.2 2864442.1 1455014.9 2441747.3 1846788.2 3888445.9 1542980.7 1239947 0 787527.9 783408.9 2690789.1 1605211.3 2233355.1 2486774.7 1872904.5 1034730.4 6762119.8 7091491.3 13916043.6 1010725.7 193.9986_47.1 - - - - - 193.9986 47.1 4 194.0098_100.1 3245136.9 4311833.1 3160212.4 3158376.5 3291960.7 4414314.1 3089759.4 1705319.7 2764793.1 2807144.1 2435869 2209482.6 2366553.1 2858648.4 2958066.2 3910585.7 4341344.5 4733055 2861487.4 2895081 2636327.2 3964745.3 4341744.7 3631716.7 3924967.4 2825811 3530588.5 2266350.6 3095933.7 4998377.5 2972783 4710269.1 3496980.3 3681494 5512760.2 2987324.6 3405242.5 3617447.5 3036547.5 3855167.3 4371305.5 5677521.6 5269556.1 3181822.7 2336890.3 3370942.1 2731482.2 3821589.2 3574373.8 2886276.5 2184870.8 2347231.9 1142497.5 0 2637195 4060999.6 2837123.9 2735657.4 5037816.7 2471104.7 4372904.5 3567026.1 4217111.2 3137278.9 4122956.2 3704190.1 4372845.9 3186167.6 3868105 3302150.5 3003815.6 3155066.9 2773871.2 2753732.1 3211223.3 4341783.4 3309022 2926713.9 2989228.2 2816762.8 2742766.6 3121565.2 3890909.2 3615575.2 4442268.2 2681569.8 3519361.4 3943455.5 3651898.6 4260585.9 5589688.1 3409111.3 2057446.5 5542907.4 4577235.3 3030143.9 2778226.1 3193199 3479967.8 1864111.1 2015134.4 2882719.9 4273805.2 4394488.8 3370668 2205988 2978995.1 2005287.5 6220723.1 3564488.7 4133213 3188997.5 2640576.4 3445815.9 4681846.7 2977223.1 2984183.5 2931334.1 3176517.7 3180426.2 4925219.7 3534977.9 4918736.7 3589279 3707663.7 3520692.8 5764379.3 3074765.3 2803138.9 2893481.7 2923584.1 3034343.1 3293259.2 3241038.7 3135687.5 3990174.7 3599548.3 0 3908582.9 3772691.9 4034310.6 3141714.1 3155355.6 3147260 4194418.9 4529058.8 2466960.7 2092167.1 0 5321750.4 4911098.6 2008054.1 4162206.9 2747605.4 3705680.7 5119172.6 3709987.6 3043891.2 2834627.9 4245523.4 4513539.5 4307102.2 4297220.9 3045955.8 4885112.8 5437289.7 3544307.5 2985537 4033897.1 4969700.8 3062270.7 4071714.4 2846533.5 3550326.9 2562851.3 2989165.9 2819835.3 2007698.8 2705531.6 3753571.8 3008869 2458562.9 2882209.6 3335069.7 2472168.1 2872772 3010397.7 2562319.8 2776603.1 4015896.8 2989269.9 2762105.4 2484115.9 2903263.2 4191047.1 4550092.4 4619216.1 3866597.5 2807882.8 2531302.6 2878387.5 4059304 3474167.2 7688058.3 3267841.6 3524436.1 5113607.6 3329115.9 3187286.4 3052659.1 2766030.8 4539648 3065547.4 2913781.8 2832541.5 4254615 2789802.4 3441013.8 3185929.2 2657015.1 3863558 4526483.7 2767278.8 2026049.5 3513147.3 3110971.8 4867822.3 3429933.9 3417241.1 3249614.9 3701340.3 2807509.7 3095532.1 3647391.8 0 3211208.7 3465855.2 3721484.2 3427282.4 4184555.4 3171429.2 5345087.1 3321528.9 2839392.8 3333788.1 2584308.3 3547698 194.0098_100.1 C05527;C18777 3-Sulfinylpyruvate;3-Sulfinopyruvate;Chlorimuron M+ACN+H;M+2H Multiple InChIKey=JXYLQEMXCAAMOL-UHFFFAOYSA-M;NA 194.0098 100.1 4;4 194.0223_53.9 1772234.8 2429814.8 1802664.8 1478631.6 3536684.4 5066953.1 4797001.7 8834361.7 4764720.9 4623686.4 1639048.2 2433150.2 3238524.5 5428397.5 3022424.6 3157242.6 4640694.7 4294209.6 1614067.4 3887871.3 3710458.6 4866397.5 3688698.8 1789837 3827645.4 3050629.8 267032.4 3524974.5 3188963 0 5431583.4 5139119.4 2633956.4 2601208.5 6428878.8 1323733.2 2776761.5 3041602.4 4073194.1 4829966.8 2640217.1 3148977 4053930.3 4222890.5 3922516.4 3625996.9 3624095.9 4730049 670007.8 2660155.7 4601539.8 1224524.3 2382378.1 1353012.3 2057822.2 2441693.4 3428225.7 3807497.5 2681919 3352670.9 6421568.1 4017753.6 2424065.7 4027277.4 3622186.6 2905231.4 3549835.7 2288604.6 2951576.1 3849268.1 6848520.5 3911842.3 3578286.5 3155647.7 6519654.3 2484903.5 3770980.9 3278111.6 3005584.7 2667349.1 2573952.5 2562957.2 3727545.3 2710006 4125360.6 3549694.1 3771657.5 3161243.1 3673232.1 3911631.1 3039867.3 2712346.1 4169438.8 3000132.8 3185334.1 2945177.7 2932895.9 12350267.2 1577499.4 2071501.8 13052337.3 2297172.6 2304269.1 2712877.8 3031689.9 2434581.8 3471053.3 2669307.2 3099663.5 4060137.1 3766379.9 2918696.6 3571719.7 5591890.2 3104349 2825413.5 2396058.1 2884410.8 3886675.2 2929091.1 4051473.6 3830347.7 3612316.6 1562058.8 3345396.9 3106297.3 7401084.4 3461154.5 3023044.4 3833369.3 2901800.4 2674617.2 3431499.5 3129071.9 2892130.5 3269223.8 2939117.8 3750982.8 3301051.9 3076153.4 3664164.9 3328783.1 3744154.1 3010588.6 3073125.1 3319334.4 1165601.9 4599384.7 1418961.3 2224058.3 1704028.6 2230838.3 4077955.5 5653975 3007449.8 2741922.1 3018204.5 2597505.6 2811170.8 3064201.7 3406007.2 3965240.6 1947850 2915358.9 2519051.6 8903728.6 3203193.9 5120493.5 3081621 3684837.8 2839870.5 2808947 2699883.1 1997482.1 2917784.6 4800433.8 2288615.9 3253604.4 3266483 3179044.7 3407297.6 2486320.7 2821400.8 3610093.1 3776945.1 3196523.4 2772411.1 2812132.9 5504023.7 2953918.3 4882152.1 3012224.5 3324860.4 3998992.3 3092291.2 2913810.6 1622581.3 3340297.6 12235542.5 815366.9 3784026.7 5466734.1 3118116.1 3137722.3 2432239.3 4230325.3 3709192 3199891.8 8928091.4 1336889.1 2424585.5 3488527.9 3501698.8 4633525.7 3150670.5 3663700.3 4004932 2527444.7 1578508.1 3520578.1 4216516.2 3291126.1 1489505.8 1408204.2 2912058 3453912.3 8892929.8 2809519.3 2790308.2 3707439.1 2978775.5 2903884.5 2022568.9 2976730.7 6046345.9 3728624.6 3200324 2889305.7 1423526.2 5112740.6 5786672.8 4634824 3252825.8 4919110.6 1647895.7 1578119.7 2391213.1 194.0223_53.9 C03090;C03572;C03585;C04522;C07089;C07336;C11266;C16266 5-Phosphoribosylamine;5-Phospho-beta-D-ribosylamine;5-Phospho-D-ribosylamine;5-Phosphoribosyl-1-amine;2-Chloro-ciscis-muconate;3-Chloro-ciscis-muconate;(2E4Z)-3-Chlorohexa-24-dienedioate;2-Chloro-25-dihydro-5-oxofuran-2-acetate;5-Chloro-25-dihydro-2-oxofuran-5-acetate;2-Chloro-5-oxo-25-dihydrofuran-2-acetate;(2R)-2-Chloro-25-dihydro-5-oxofuran-2-acetate;()-4-Chloromuconolactone;5-Chloro-2-hydroxymuconic semialdehyde;Quazepam;8-Bromoadenosine;3-Chloro-2-hydroxymuconic semialdehyde M+H-2H2O;M+NH4;M+NH4;M+NH4;M+NH4;M+2H;M+ACN+2H;M+NH4 Multiple InChIKey=SKCBPEVYGOQGJN-TXICZTDVSA-N;NA;NA;NA;NA;InChIKey=IKMPWMZBZSAONZ-UHFFFAOYSA-N;NA;NA 194.0223 53.9 4;4;4;4;4;4;4;4 194.0319_70.1 1206967.1 12643960.6 6071644.4 5561790.7 1458280.7 1556547.2 1727365.7 1583902.8 1772727.3 1341129.9 1868329.2 1558167.1 1170731.5 1074658.7 2024840.9 1279394.1 1280856.3 1888539.1 1268188.7 1385866.9 1555926.1 3486930.6 1528537.4 1630401.5 1569412.2 5304803.3 5600050.4 3825833.7 7162688.1 2059463.7 2927500.5 5159365.8 1222210.9 1082528.4 1352640.9 938226.1 1451761.4 1524335.9 1915056.3 1372647.6 1653473 3320394.3 2706807.9 1166424.5 2304694.9 1328451.8 1429392.2 4735353.6 4841042.8 4636756.2 10562176.5 10312993.5 4183711.1 5355271.6 3119830.8 7580715.5 680361.6 1570188.6 3005488.6 719566.4 1709843.6 650196.5 3351292.9 1965360.1 2692534.3 1241723.6 606283.6 894617.5 4456265 7880075.2 652337.9 1373505.4 1998463.7 185750 5100550.5 4475235.1 2765509.7 1470514.3 580968.9 2710306.7 779871 1067660.3 1467971.3 775260.2 2715135.8 4239137 4989929.3 3786213.4 2358202 1278005.3 830684.7 352226.3 3409120.3 789149.9 935235.5 7004067.5 1130137.1 3843493.1 3721078.3 9593761.8 8763124.8 3959471.9 4000169.3 2388061.6 1386520.5 940216.2 4164294 1173680.6 1834354.5 2216239.8 1816962.6 2353563.6 1232582.5 4766337.4 1636314.5 1384441.2 1079307.9 1545726.9 1360650.7 12676651.4 3161742.9 1645368.6 1998021.1 4104467.4 1243431.5 1252531.1 2719710.1 1641619.8 1053243.4 1195827 3713337.5 1738583.9 1461994.2 2510606.6 4687542.6 1692843.3 1320951.5 0 3608970.7 3512308.3 1265968.6 1088569.3 1363280.4 1052956.2 1555453.4 1594202.2 5857333.5 6407427 10984445.5 8615873.2 4128823.1 1902976.7 1848957 1142874.3 1402391.6 1747115.1 1352174.4 2607724.5 1562104.9 2973234 14992428.8 1367182.5 1316639.2 3228617.8 1457059.4 1701313.7 1267692.3 1636413.2 1363699.5 1174268.9 3448192.7 1282014.8 6062463.7 4425932.5 2544126.9 1246887.8 1432034.6 3284304.8 1155653.9 1652525.4 2179434.5 1443825.3 1558692.8 2525661.8 1423469.9 1620504.3 1491740.7 1395611.4 1418853.7 3445736.1 1375382.3 3326532.8 1434853.5 3816843.7 1384395.2 3751698.2 5969285 4841855.6 8479818.9 9342645 4091784.7 3819832.8 544296.2 559960.5 2584194.1 3760295.3 4059476.6 2172411.1 669531.8 902219 4057341.9 4607416.7 1300195 2631589.3 428705.8 1655409 2015152.9 1626332.5 5952479.1 659326.4 653569.5 2072308.6 4115681.8 4058110.5 569989.3 1029815.8 657735.5 2895193.9 2021316.5 6081138 1686329 2839190.6 11746072.1 838706.5 0 3205494.8 6344548.2 720493.5 898479.9 4757780 2434725.1 3573869 269236.7 3048595.7 2965193.2 7812015.9 334554 194.0319_70.1 C01119;C01857;C02305;C04371;C06484;C07649 Oxidized dithiothreitol;Thioacetate;Thioacetic acid;Phosphocreatine;N-Phosphocreatine;Creatine phosphate;3-Mercapto-2-mercaptomethylpropanoate;45-cis-Dihydroxy-12-dithiacyclohexane;Oxidized dithioerythritol;5-FU;Fluorouracil;5-Fluorouracil M+ACN+H;2M+ACN+H;M+H-H2O;M+ACN+H;M+ACN+H;M+ACN+Na Multiple InChIKey=YPGMOWHXEQDBBV-IMJSIDKUSA-N;InChIKey=DUYAAUVXQSMXQP-UHFFFAOYSA-N;InChIKey=DRBBFCLWYRJSJZ-UHFFFAOYSA-N;InChIKey=KRHAHEQEKNJCSD-UHFFFAOYSA-N;NA;InChIKey=GHASVSINZRGABV-UHFFFAOYSA-N 194.0319 70.1 4;4;4;4;4;4 194.0379_44.6 4151941.7 4488456.9 4357157.9 3195547.6 1920815.9 1980938.3 1646343.3 1766185.1 1967595.2 2197426.4 4970925.1 1605778.8 1207806.1 1857391.1 1507147.9 1881160.9 1864486.9 10578838.3 7063686.3 6237728.2 2042496.3 1999216 1155113.3 1276631.1 1325310 2131963 1268227.9 7766683.5 1898893.9 1221086 1735812.5 1050718.6 5298301.2 1837897.7 1687972.6 1727627.3 1302919.1 2058039.9 1453156.2 5609394.1 970717.2 4459886.2 1611693.9 1191324.1 14046724.3 3211191.2 1499054.2 2015055.9 7427127.1 1897588.9 5057083.2 7384429.9 1033278.8 1998005.6 1652943.1 3413545.7 1370950.6 1399353.9 1559841.7 2334947.2 2654909.9 5426005.5 4038917.7 2395964.4 1756877.7 1324899.9 3842250.8 1884314.8 1649678.6 1861668.3 1576970.7 2365047.7 1741197 1470881.6 2665649.3 1520109.3 2137409.9 2298753 1565051.4 1423629.5 6405685.6 1891159 2317447.4 2031570.5 1057426.2 14480017.9 5872722.4 1935430.7 1665855.2 1450716.4 2625073.1 3378251.9 10849020.6 6640171.6 1123205.3 1082052.9 2554674.4 4133637.6 825122.5 3591588.9 1848226.1 4857443.2 4042687.7 1161724 926597 2497936.1 874206.5 9891183.2 3541188.8 7505176.4 2089723.8 1112627.8 955435 1044909.8 591677.8 1684192.3 10125891.8 977431.4 1143273.5 9571669.2 1565185.8 2486020 3199558.3 2459442.7 932010.9 1037223.6 5446174.7 1496509.7 2559312.8 8784904.3 1812356.2 3012939.9 4885612.1 2375343.1 792229.6 1134060.9 1043845.4 0 4241092.4 4705773.7 2108232.7 3484164.6 3137809.3 5528171.2 1305514.6 3108653.2 5066658.1 8552789.6 0 0 1269447.7 4931312 3135065.3 1030705.5 0 251790.4 10847578.8 3387085.9 4721968.3 1757998 756037.7 0 1519236.3 1115313.6 1969283.5 9121344.5 931709 599642.1 1864961 4133137.4 2873556 5652992.1 851065.4 4240825.5 5009999.2 5740360.2 2508168.2 2240974.2 2746214.4 5150608.9 8107450.2 957965.9 708807.8 6699016.1 545724.3 1385139.7 5095808.7 3844585.7 1303407.9 1934551.5 310599.9 985475.6 767164.1 6996277.4 1404281.8 2745395.6 1869674.8 1331668 0 320111.6 4426965.3 1196454 7620165.9 7200343.7 1391791.3 8090670.7 1427406.5 1165636 4739630.5 1253439.7 1141228.3 6522901.2 4959041.7 1173024.3 1031444.5 1070875.5 2530020.1 1543750.9 4213639.7 1397141.2 8809751 3987037.3 1960661.8 1926382.8 911401 0 10863146.3 5366129.5 978202 1140063.7 1575774.9 875361.4 1304402.5 1664302.6 0 860258.1 3467861.9 8354894.3 1951316 2550935 3814476.6 3778687 1434402 4180291.3 1493609.1 1238079.4 908651.1 194.0379_44.6 C07065;C14266;C18644;C18889 Lamivudine;3TC;23-Dideoxy-3-thiacytidine;p-Chloroacetoacetanilide;4-Chloroacetoacetanilide;Azinphos-ethyl;Pyrazosulfuron M+H-2H2O;M+H-H2O;M+ACN+2H;M+2H Multiple InChIKey=JTEGQNOMFQHVDC-NKWVEPMBSA-N;NA;NA;NA 194.0379 44.6 4;4;4;4 194.0491_81.4 4147747.8 660958.7 3973003.3 1616302.1 3148151 6719968 1938417.5 4962710 5227321.7 2330642.6 2071209.9 3686979.2 2867924.6 955610.3 1160212.9 3487287.8 1561636.2 1328051.3 2111919.3 1707397.4 1535350.2 1513300.4 1113501.6 1235675.8 2301461.2 8391942.7 4522632.9 3552126.8 2408298 2175203.1 1735200.7 1597301.5 1531114.8 2637633.3 4655146.1 1824418.3 1836815.7 4981359.6 2281599.2 1775054.8 2339786.3 4789433.3 4215897.2 5510056.9 3105800.5 6482018.5 7484313.5 6148664.2 5877343.6 7636994.9 1786938 5074975.6 6473349 0 3919581.1 2057695.1 954750.7 890076.9 2820833.5 1246265.3 2744244.1 1232426.3 2732349.7 2266912.7 2560818.7 2246347.1 3862319.8 983712.5 5011674.5 3709422.7 1299133.6 2000517.4 2927103.3 5873114.3 10943107 5582878.5 4267954 4719559.6 2625536.7 4834885 1527152.9 2958350 4779213.3 2380556.8 4175913.1 5033119.4 3491364.7 3861508 2569646.6 754756.5 3714746.8 1086971.3 567825.6 7149969.5 3933857.9 4469776.7 661785.1 0 0 0 0 0 742956.1 2497551 3324812.2 2170169.9 3593949.1 4660758.7 4391233.1 3090966.4 5925127.6 2645685.8 5998903.2 2439491 4785399.6 7588161.5 2898233.5 2697491.6 6559357.6 4967713 1946908.8 2884954.7 5234025.4 6223967.5 5274991.8 3102460 5130856.8 4161074.2 4627928.7 1679689.7 2449588.2 2022470 4307687 3748351.1 3630671.7 2225177 2490400.8 0 3692876.4 8405746.6 1563514.4 10263047.6 839694.5 2064306.7 1995142.6 5862017.9 2167858.9 552318.2 0 0 614691.1 408917.9 1121498.5 1487519.4 3407921.3 1774635.4 1848450.9 1658542 1533614.4 5937088.7 4376515 1950714.1 2834751.8 3921157.4 3225075.1 5011147.2 5146347.6 3987176 844542 2667318 4386789.6 2645273.2 6485893.5 2833819.9 0 2117407.4 3568038.3 4809204.2 2887402.8 5530988.7 1204179.8 1523920.3 3068698.3 3727473.9 748187.6 3703455.6 5211866 1013486.1 8951997.9 7074303.3 4742589.3 3452952.5 3281996.2 2252626.1 5647050.1 7339578.5 675216.8 826479.2 0 4194273 0 2959368.9 1314367.8 1332469.8 3765709.6 1675044.9 2283011.3 807484.5 3717012.6 3255016 3986472.5 4987598.9 1505774.1 3602121.1 2266225.4 3406751.6 3400342.9 7998168.6 6751536.2 4889228.2 1175793.5 4770038.4 3946937.8 0 3498332 2803006.4 1069685.1 1822378.8 4439148.8 3212393.7 9321628.2 904876.3 7179911.7 5316299.6 0 4252403.1 2084881 2641074.5 4472993.4 2780077.3 3464092 5298721.7 1075965.5 0 544044.4 0 215929.1 194.0491_81.4 C01756;C02380;C03156;C05353;C19316 Thiopurine;6-Mercaptopurine;Mercaptopurine;O-Feruloylgalactarate;O-Feruloylgalactaric acid;2-(E)-O-Feruloylgalactaric acid;TES;N-Tris(hydroxymethyl)methyl-2-aminoethanesulfonic acid;Allyl chloride M+ACN+H;M+ACN+H;M+2H;M+H-2H2O;2M+ACN+H Multiple NA;NA;NA;NA;NA 194.0491 81.4 4;4;4;4;4 194.0595_98 8243042.1 20490903.7 14001729.2 12997206.2 4728314.7 3626372.8 4083029.7 2956628.4 3875380 3335854.4 3652969.7 3529626 2582680.7 2762710.4 4032130.9 2928930.6 3641832 4524724.4 3871003.4 3735672.4 4161363.8 3406234.1 3014767.2 4214822.7 3105183.1 15612077.4 15460279 2443602.1 5042601 3223304.8 3896562.9 3066763.3 4261368.7 4143575.8 5773119 3573451.8 4304740.5 3739343.1 4074159.3 2857475.8 4097143.8 3513082.8 4075812.5 3583035 5001918.7 5174519.1 5552270.6 3998012.5 9234515.4 9016618 20769823.6 21936883 19277331 19053194.3 3657087.1 3637136.1 4420736.2 4671598.3 3736174.2 3789482.1 4896295.2 4098485.6 4522203.3 4028923.8 5414948.4 4574381.9 3923830.7 3490448.5 4030652.7 5005817.5 3195630.9 3328668.5 3867393.2 3947289.3 15944400.7 15787539 3862290.5 5188414 3927162.6 4107885.7 3770445.6 5343224.1 5379627.5 4731487.1 3646324.1 3843768 3570351 3802050.3 3738382.7 3136213.1 3977842.2 3342427.2 2600432.3 3288092.4 4079005.7 4020789.3 3687750.6 9333505.4 9361406.7 15480378.2 19559799.1 12640516.6 12214725.8 3973122.4 3728106.8 3524709.4 4101705.5 3452572.4 3870786.4 4686222.7 4628860.7 5071208.4 4638958.9 4229875.4 4770235.3 3826045.7 3608133.3 2998297.6 3540839.3 3177584.4 4090781.4 4408088.6 3710586.8 9904681 4264008.8 3448687.9 4789931.8 3901246.6 3501058.8 3950147 2566284.4 3478195.7 3749599.4 4405732.4 2517179.6 3318801 3814581.1 5734988.2 3594938.8 4574066.1 4457799.2 3720088.7 4323848.6 3377672.9 4398019.7 5705071.1 17434239 15350232 24537801.5 13201918.2 21990003.6 1918664.2 2423106.6 2229838.6 2992069.2 2252376.2 2335767.2 3811615.2 2780225.4 3366101.9 3354171.9 4236714.5 3026892.9 3256455.5 3027482.3 6510308.3 3427623.1 3702183 5321519.1 4642911 4503039.4 5362951.5 4015342.7 19823694.6 3627661.4 3650219.6 5214398.3 4969540.4 4781737.2 6126564.8 5284321.4 4933873.5 3509038.6 4642872.1 4375993.6 4291193.7 5026698.7 3728451.3 6636230.2 3626621.5 4806901.8 4597720.1 4716666.5 5369470.2 4312338.9 4866099 13695691.8 6254808 18936600.4 21496153.3 13031567.9 12567767.8 4851631.1 3574372.7 6267297.6 5850992.8 4182855.3 4487397.6 4796437.2 3389950.8 4931081.5 4540785 701007.3 4139181.8 4231949.1 4866334.5 4112089 5099388.9 2623497.5 4126678.5 4354144.6 4587940.9 19453034.9 18986641.1 4990387.1 5001164.8 4750409.3 4611313.8 3076777.1 3830654.5 4334964.6 2358441.8 3634113.6 3755548 3284472.7 2736734.5 4509742.9 5654792.3 3343709.2 2829243.6 2471317.8 2388648 3818114.7 8034427.9 6812837.9 9399828.7 3376980.9 194.0595_98 C16421 AI-2;Autoinducer 2 M+H Unique NA 194.0595 98 3 194.0799_17.3 3142727.6 1640993.5 977429 0 911817.1 390937.6 2742856.7 4619167.5 1538460.9 2914482.4 1988598.3 1449306 2649760 1113091.3 2807487.9 2155184.8 3340096.7 0 2748592.5 1580150.2 1535908.2 2482586.3 2888203.4 2686156.6 1971331.4 0 0 3080897.9 235654.5 115360.7 998329.9 410834.7 170364.3 2952723.6 542926.6 2691179.3 489761.4 3702674.5 1758052 648049 1498894 409544.7 864715.7 2431044.2 3474673.5 3036426.6 60344.7 68009.3 620123.8 408492.7 25842.3 1406136.4 433867.3 589064.8 2767094.8 1262161.7 441929.4 129907.4 2907660.1 3105113.7 3579849.5 1395805.7 2359073.7 4589694.8 4208716 391161.9 1177544.2 2273270.8 3186460.9 96711.8 0 246866.1 1787907.3 2525516 113349.8 109806.8 1745207.4 2716327 1984759.6 263908.4 1820771 1469320.6 108086.3 2831079 2015759.8 2923160.8 355935.4 2211907.9 731627.9 2550259.8 2493310.7 1715553.3 590990.2 3506692.4 67737 2778898.5 161880.6 386894.3 209283.9 1476077.2 844174.3 749438.5 229261 2770761.3 395534.3 1864591.3 831096.9 1375806.1 826587.4 43945.1 1021356.7 1663730.4 1472626.9 1915666.5 413574.6 826506.9 2402754.4 4852038.7 2412806.4 982969.8 1635656.7 4538647.8 442171.6 311777.5 341915.6 423720.1 292653.5 1226781 1728106.8 2499819.5 1470593.5 398882.7 3647819.4 849079.9 1501896.3 2814716.9 1743481 187629.8 3780503.7 2950983.8 2619009.5 2048051.4 3012191.6 3261208.3 880528.7 2186777.5 306451.7 202000 126295.2 0 0 0 3221364 2676044.3 1057798.3 2073861.2 575852.9 3235702.2 2278024.4 556537.8 97448.6 1487872.8 2357100.3 2690137.3 3364898.1 0 419047.7 442029.1 2184521.4 2153771.8 3131316.8 1771144.6 2358498.1 2709766.5 0 1648389 637776.8 2744872.5 1676443.7 2348493.3 0 663915.3 3171653.2 600172 2395602.2 1524520.8 4819630.5 2161081.7 2692618.1 1358015.1 2205133.1 2460102.8 0 1495345.5 1542579.6 2927340.7 0 0 658814.9 1459846.7 1111086.5 674821.7 723481.2 2841384.3 1214288.7 2071344.1 1478817.4 2113298.9 1467771 7329935.3 1565562.9 1911435.9 1259713.6 2368241.1 1881536.5 1820198.5 711960.5 2530173.9 1635524.6 762606.3 797296.5 978974.9 641833.9 800963.3 1301154.2 753765.2 1027480.2 3752679.9 1735671.6 1078110.4 2021606.1 750453 1650569 1649084.6 714591.1 751569.4 2085541.5 1459163.8 7171285.3 1607332.5 1832939 609124.8 990150.1 733896.3 567702.1 1210690 1759421.7 194.0799_17.3 C03450;C05598;C06726;C09962;C10581;C16587;C16595 (3-Arylcarbonyl)-alanine;Phenylacetylglycine;56-Dihydroxy-3-methyl-2-oxo-1256-tetrahydroquinoline;Gentioflavine;Cichorine;3-Carbamoyl-2-phenylpropionaldehyde;4-Hydroxy-5-phenyltetrahydro-13-oxazin-2-one M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=UTYVDVLMYQPLQB-UHFFFAOYSA-N;NA;NA;NA;InChIKey=XUCMSYZLYLONTH-UHFFFAOYNA-N;InChIKey=XZZMJRBYVRSAOS-UHFFFAOYNA-N 194.0799 17.3 3;3;3;3;3;3;3 194.1017_20.1 3832793.4 1794765.9 2132545.9 764561.7 529649.9 594521.1 522996.4 513141.9 563619.4 3886374.4 538329.6 556305.1 549887.2 552936.1 494937.5 595457 510385.6 552357.7 1777346.5 481928.4 2245580.6 0 887021.8 0 0 4651009.5 6895576.7 3540839 0 1346761.6 517316 1043991.1 528587.2 2802263.3 0 550971.5 0 983450.5 1716018.7 569721.3 0 0 0 546719.3 3899736 0 0 1168579.4 2314543 6596262.4 7956334.9 2524413.1 1884606.7 904215 3507344.8 0 0 0 0 0 0 0 299044.7 7041708.6 0 0 0 0 294335.6 871019.4 0 0 0 761667.1 556182 1243334.2 0 1684428.8 0 0 6982788 288926.8 299185.2 0 3853940.5 0 1204817.1 0 287111.7 0 0 7448463.8 0 0 0 0 276749.8 1311828.5 1819579.6 4829505.5 4985798.3 4354225.9 2645038.5 0 1312851.2 1875118.1 0 0 0 0 0 0 0 0 0 2068751.3 0 0 0 0 0 332224.2 0 6796960.3 1231576.7 0 562207 0 0 349021.2 0 840193.8 0 0 0 1448898.9 0 0 0 0 0 0 0 0 0 0 2282295.3 2459670 6486305.4 5576257.6 3533464.1 3609876.5 150143.4 0 0 121792.6 107203 0 160275.7 1218375.4 0 0 0 219094.5 0 145918.6 0 187676.4 0 88542.5 0 197323.9 0 1941245.1 4638786.1 0 340357.4 0 827122.8 0 0 966174.2 0 0 0 175770.1 5985842.2 0 171064.2 0 384301.2 0 0 0 5995762.5 478169.4 2706467.2 4344134.2 5478181.6 3493124.3 5946040.1 6082109.5 0 0 0 0 0 0 770129.3 597647.1 0 0 0 0 0 365067.5 0 0 0 617791.9 0 0 2185592.1 1825945.8 0 0 0 0 52846.5 0 0 0 0 0 0 423766 0 0 0 0 0 0 0 5843668.2 3345859.4 3385068.7 2014234 194.1017_20.1 C02123;C02504;C03328;C04411;C05994;C08390;C08391 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-;Propane-1-thiol;Propanethiol;Propyl mercaptan;Propane-2-thiol;Isopropyl mercaptan;2-Propanethiol M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;2M+ACN+H;2M+ACN+H Multiple NA;InChIKey=BITYXLXUCSKTJS-ZETCQYMHSA-N;NA;InChIKey=RNQHMTFBUSSBJQ-CRCLSJGQSA-N;NA;InChIKey=SUVIGLJNEAMWEG-UHFFFAOYSA-N;InChIKey=KJRCEJOSASVSRA-UHFFFAOYSA-N 194.1017 20.1 4;4;4;4;4;4;4 194.1171_291.8 17977270.2 17397702.1 3501808.3 2517222.8 20181365 14592346.8 20894613.3 5115700.6 12107620.3 17178663.1 16253960.3 18657498.8 18481679.2 10848856.5 18252885.2 24551006.6 12262105.8 10864693.3 10989957.5 21362690.8 12809368.5 11197201.9 10410796.3 11566102.8 19523014.9 17296133.1 23006607.7 19592060.2 10821775.7 5056744.1 17215908.1 9338220.5 26863780.7 16697918.7 27076329.5 14857689 12307513.6 19714504 1763549.1 27381813.8 23444562.5 19525991.1 5726495 13796523.2 23343505.9 25543408.3 25066212.6 20819182.5 9295241.2 20880275.6 11267693.5 2118036.7 9167561.2 11331164.4 10404938 10350988.9 19493543.8 10827415.9 13280624.6 14891173.5 8948018.6 15771635.8 8436582.5 14580689.8 7859472.1 17280957.1 14931582.3 10040345.9 20517729.8 9773684.9 4477369.1 3055265.4 8350526.9 20037940 4189716.6 21246507.7 20605716.4 17926193.6 13258594.4 22272317.3 16322639.7 17500192 19758948.8 18656942.6 25983168.5 22632804.9 20018693.2 27246383.5 21733285.2 16001257.6 23146336.4 18254666.1 26073666.8 26603120.7 22876184.2 18384674.7 12585540 27506034.3 17576413 12173380.9 3397293.3 16977726.4 22450793.6 24523689.8 13440385.3 22754768.7 9337550.5 14570815.4 10813326 12028636.6 8944312 5763176.5 21357060.4 25390398.5 15179284.3 16498925 17651379.1 21113153 16195173.8 19275289.8 12501194.7 20690551.3 12112213.3 6627067.3 26218208.8 21360182.6 2704503 17473036.4 28243778.2 19100496.3 18006897.1 18986916.9 11938074.6 21938641.6 18851886.7 16782903.5 19693499.4 10409312.8 15496395.5 15326585.7 21860919.4 11307164.3 26502740.6 19555031.8 19194054.9 24411032 2227724 1332877.8 11594011.7 14549236.4 16124462.3 22547559 7406277.5 10853556.5 14815239.7 16535381.1 20375830.3 24402026.1 1751980.1 13836595.8 10341035.1 10077082.4 19979847.6 21201188.1 11080217.6 24825511.3 17179284.3 11290443.5 13771328.7 15759599.4 24330491.2 13564858.3 19545195.5 19518489.7 27192444.4 20009672.7 19020128 9958172 17462923.2 15215510.7 21346396.8 17758289.2 25408258.4 17815151.7 8445605.9 21339987.8 3014754.3 27781423.9 16788002.2 1589254.3 11156741 11997731 3058278.2 29153335 15345949.3 19831039.6 16856377.1 10004658.9 10142438.9 14359347.9 12549336.6 16188263.4 20433749.2 12182868.6 20795466.5 17772820.9 8559465.1 15953450.5 10434628.3 17229738.8 25550041 10083009.3 11928076.4 5433870.8 19849923.4 14486152.1 13588029.9 23625128.7 11832854.3 13140429.5 27287577.9 14706923.2 14166227.5 30728699.7 7223021.4 5243597.1 22135411.4 12550798.2 13248209.8 29556829.3 4899687.6 21305293.7 15849985.3 22768313.4 8989944.6 4560454.3 9451373.1 5802868.6 20859827.1 22258336.4 24268819.6 19566347.7 20644691.6 21793697.7 24428597 8935516 18230417.6 194.1171_291.8 C07577;C07875;C09460;C09640;C18418;C18957 34-Methylenedioxymethamphetamine;N-Methyl-34-methylenedioxyamphetamine;MDMA;Butamben;Heliamine;(-)-Salsoline;Isoprocarb;235-Trimethacarb M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=NGBBVGZWCFBOGO-UHFFFAOYSA-N;NA;NA;InChIKey=YTPRLBGPGZHUPD-ZETCQYMHSA-N;InChIKey=QBSJMKIUCUGGNG-UHFFFAOYSA-N;NA 194.1171 291.8 3;3;3;3;3;3 194.1638_31.2 0 0 0 0 2381131.8 1272239.6 0 1256246.5 771728.2 0 1576530.8 0 840506.7 1780369.4 615659.9 2534877.2 0 3267210.9 2768969.6 3782556.3 793281.5 0 427929.2 0 1499966.3 0 0 0 0 1802888.7 2956124.6 1923848.9 1385304.1 0 0 1473174.5 1804382.3 0 0 1391888.1 1266186.3 319244.1 0 1820186.6 0 0 977746.2 4688934.9 0 0 0 0 0 0 1544415.1 622793.6 0 2497888.6 0 0 2694442.1 1491224.5 1589772.7 0 0 2404157.1 1872487.3 0 0 845790.5 0 3480229.3 512274.5 1208519.3 0 5033125.8 938380.4 1286042 806183.3 1351854.8 0 1715038.6 0 0 1376174.5 1292522.7 888595.7 0 1745138.4 3845248.1 0 731628.3 3084407.1 0 1510322.8 803244.2 1078024.1 0 0 0 0 0 0 1290055.1 1861697.1 3455091.2 0 1676726.1 4129926.4 0 481103.8 629537.8 738845 1759375.1 0 0 745674.9 0 1627259 1229344.1 2440063.1 1049019.6 0 0 1413015.4 2679658.8 0 0 1189053.9 0 0 0 3788647.6 1849085.4 1065684 0 0 0 2499119.2 1677956.6 0 182857.7 2500759.9 688300.1 0 2505837.5 0 0 0 0 0 0 3670435.5 0 0 1318405.5 1296183.5 1757729.1 1133376.7 0 0 2669543.4 0 1485289.1 0 0 986233.1 0 707309.2 2850427.3 0 4770906.8 1443100.3 0 0 1870462.2 639066.1 0 1491286.3 0 1228435.6 791705.9 1389422.3 0 2270276.9 956420.1 0 0 1746042.9 881002.5 3894432.5 3074764.2 1489657 737354.9 698516.8 0 0 0 1829576.8 0 0 0 0 0 0 0 2976458.6 1644788.5 879420.1 0 1520414.6 0 1518178.9 1209118.8 2535481.7 0 1138152.7 0 640840.7 973323.3 1654600.1 0 0 0 1092295 0 0 1741224.4 716793.7 2582203.9 896955.2 4968151.9 4096022 0 0 1114769.6 0 0 1704962.8 3081768.2 970666.2 1245444.3 0 0 0 0 0 194.1638_31.2 - - - - - 194.1638 31.2 4 194.919_232.6 0 0 0 0 0 0 0 0 0 0 346892 690423.5 0 0 0 0 167660 0 858779.5 796857.5 656763.6 981581.9 803230.4 0 0 0 0 671511.7 0 395198.6 848144.1 998861.1 1148064.8 735231.7 163113.2 480613.5 920207.3 966472.6 0 588307 939436.3 859642 1081720.4 523412.7 0 1009337.8 789771.7 893804.1 981946.3 0 0 0 0 0 0 1077140.6 421417.6 815445.8 958402.6 0 838890.6 322018.3 0 446281.5 381067 0 737832.4 552700.9 0 484817.2 868647 0 685405.6 0 0 0 892640.5 896872.4 583862.4 0 866516.2 0 878454.5 843515.6 421079.8 1207224.7 933578.7 1048426.1 902872.8 862097.6 302911.4 1172960.5 161756.3 832062.9 973379.7 775834.1 831766.3 0 0 0 0 0 0 491845.2 560827.7 804348.6 714683.7 415490.1 706488 454049.8 895205.6 806666.5 824399.2 0 1136731.8 777385.3 1363201.8 549248.9 1109631.7 624964.1 1031742 482814.1 1195505.6 0 338777.6 534628.7 594910.1 666744.7 576492.5 648435.6 1124328.9 413675.8 624226.5 523986.5 1158769.4 1357356.8 890744.6 0 738456.4 0 759742.8 989394.1 1210553.8 874642.3 1040173.3 793847.3 0 0 0 0 950668.9 690201.8 394937.8 1001938.3 0 1543503.2 0 921641.1 705049.7 707403.9 1149660.9 893385.7 1038608.4 1537815 868204.3 1143498.2 987214.2 737128.5 1238527.1 0 638840.3 511289.7 1080159.8 0 358675.2 927064.7 745983 654808.9 661187 383666.8 714756.8 917791.2 1327061.6 673171.5 717974.4 1244975.1 396669.9 867443.9 921666.5 938454.3 868664.8 754073.7 407778 953747.2 902484.2 483817.9 610653.3 0 0 0 0 0 68264.5 0 244338.9 0 485903.9 821884.8 869242.7 416956 719631.7 547927.6 740126.4 540522.8 769001.2 956523.7 769182.3 841493.9 486689.4 570510.2 920437.5 671009 0 0 376994.7 931820.9 743389.8 1102707.8 991156.1 1069024.5 1022519.3 1210790.9 991676.2 750589.5 0 948776.9 990766.2 1240169.4 665238.4 1205635.1 981289.2 1165016.9 1047827.5 0 0 0 1145034.4 194.919_232.6 C07099;C12831 236-Trichlorohydroquinone;346-Trichlorocatechol M+H-H2O;M+H-H2O Multiple NA;NA 194.919 232.6 4;4 194.9751_295.2 3022571.7 2059795.4 1465514.8 274083.5 2624696.4 4844348 5522127.8 6326026.2 5743832.7 4920345.2 5634096.8 5496461 5526119 4304118 4891775.2 5348383.1 5070625.2 4281200.6 4938523.7 5157777.7 5325992.9 5294367.6 5529960.2 5274762.3 5216737.8 2145848.2 1968772.4 2216742.9 5149951.2 5433735.1 5722668.9 4904062.7 5439284.8 5315016.1 5143214 5663891.2 5246412.9 5447852.8 5375087.2 4369238.4 4870990.4 4803796.3 5301292 4954797.5 5031562.7 4907202.5 4623285.7 4862398.7 434331.9 1723009.5 1565071.8 1411907.2 0 0 1586131.2 2680792.2 4127301.8 5563899.2 5130903.8 5741228.8 5222572 5452716.5 5761945.7 5728943.5 5177334.5 5132304.2 4276318 4533548 5998545.7 4661013.3 5222075.6 4356519.3 5078750.6 5360680.7 937214.6 1062256.1 2097031.7 3650764.7 4702180.6 4992509.3 5562767.4 5195132.5 5775872.9 5676835.9 4995909.6 4175982.2 4907024.3 5015162.4 5265148.6 5413624.4 4916938.3 3285381.6 4531020.3 5028324.1 5250964.8 5462167.1 5310257.6 1152884 1794488.9 1422265.8 1365372.5 1407658.6 1292464.7 2327280.5 3634291.3 5194962.9 5443136.3 5046542.1 5074213.5 4804917.8 5256687.5 4535908.4 5679460.2 5061178.7 4660485.1 5688767.1 4235200.9 5406346.1 4891166.3 5719373.2 3977257.3 4976448.7 5314344.6 1238732.8 2857668.1 4742370.9 2348474.8 4943548.6 5793080 3976698.9 5180058 5545242.9 6035659.3 5865953.4 4214770.8 5709310.3 4283285.4 5688501.7 5660309.1 4380050.5 5116730.6 4802012.9 5761652.2 5857918.8 5809124 5086186.9 2553183.3 2134531.2 404369.7 1054692.9 846971.6 1134038.1 2836247.1 5181066.5 4541044.8 4967361.3 5387022 4831294.1 5254199.5 5424330.7 5363077.7 4512499.1 4001834.6 5395571.1 5584241.8 4988274.3 4937989.3 5784221.4 5283558.5 5377314.2 5955409.3 5185095.7 5826038.8 1158939.7 1506162.8 3379702.4 4898870.8 5093815.2 5584660.9 4547122.8 4311933.2 5462377.9 5270049.7 5790129.9 5828987.8 4224442.8 5103406.4 5453842.2 5609558.4 5560134.2 5725087.2 5168953.3 5838888.7 6207875.2 3417013.3 5245928.2 1917221.8 2298109.2 1605412 1748845.8 1494816.5 1541521 2678309.5 4851771.3 4912881.9 6210258.9 5530625.4 4773475.5 4631571.3 5105837.3 5771613.3 4594106.9 5128038.1 4487067.4 5101172.1 5463747.5 5126516.9 5683027.5 5365650.5 5139965.3 5881041.1 5559346.4 1331332.5 1249718.7 2169087.1 4634161.2 4724261.9 5305578.4 5978464.2 5650247.1 4563018.2 5994756.1 4377573.7 6325454.6 5396728 5352778.3 5388412.5 5660797.2 5240222.3 3902347.7 5140519.1 4583303.9 5550158.1 0 2003550.9 1571615.4 1770706.5 194.9751_295.2 C18754 Captafol M+ACN+2H Unique InChIKey=JHRWWRDRBPCWTF-UHFFFAOYNA-N 194.9751 295.2 4 194.9752_122.8 679905.3 1933885.6 0 1939462.1 1154623.8 1949633.4 1153861.1 398719.7 282590.3 1115104.9 298630.7 1075374.9 820320.7 1093492.3 1093082.5 1701856.8 1178683.6 2083131.3 1119999.9 1862374.6 1539071.4 1254563.4 1432805.6 1718738.9 1266374.6 2691283.6 694332.6 419362.8 0 451507 642876.4 932495.9 1319105.6 1213306.9 702118.1 799404.3 900635.4 2721866.1 1785200.1 1065302.9 769808 519717.6 1034629.4 767495 1151728.9 896179.4 1798390 1516239.8 0 1234128.1 40317.4 1423983.9 0 0 802149.6 827190.5 968026.8 592207.8 620883.1 810019 874575.5 812400.2 683763.9 581426.9 990442.9 870242.7 650182.4 804048 572088.1 959931.2 969181.9 984594.2 1033858.6 1343823.1 4862831.2 524259.9 0 519697.8 412496.3 1182661.4 657823.6 524681.6 1032763.4 929804.8 647444.1 957527.3 803439.7 825338.7 1014568.9 1473528.9 1103590.4 1917085.6 1508265.5 1104178 1191920.2 1093333.4 1404085.2 1277338.2 600881.3 2174533.7 2052880.3 1010704 2542943.1 79509.7 116194.1 668618.6 350021.2 322085.6 404708.4 290583.6 503686.9 840472.8 959181.8 999580.4 953037.8 924888.4 895112.8 849411.1 1605421.1 998964.3 1070217.7 1186965.1 910263.7 0 579242.8 501731.2 1274898.9 814069.8 1635181.8 1903706.2 1092358.6 1389533.1 1406391.9 1499069.9 1576214.7 1279823.9 1240206.3 2480020 1595786.4 1505965.9 1462838.9 1520717 1576304.6 1225295.8 1663429.2 1638036.3 3446370 319832.6 0 408776.8 2064807.8 95985.2 354337.3 82431.9 464734.6 594466.4 1272932.3 984461.9 1288612 1007955.6 949706.6 1164126.1 965812.8 1414045.4 1467331.9 906619.5 1458650.8 2449147.3 770654.6 1183033.2 2052460 2480950.5 1942361.1 1037509.8 344199.2 481039 695394.4 721566 957901 1079558.5 1759527.6 1262593 2024695.3 1104222.8 1163233.1 2057430.2 1535747.3 1630206.5 1674187.1 1419103 2004917.8 1579737.2 2426316.5 1853795.3 1838407.7 1554386.2 0 66371.2 0 408172.7 544252.4 1096585.2 303682.5 489773.6 957971.3 1479988.8 842741.3 741106.4 1023440.5 828681.3 750678.8 719887.7 718315 1373476.2 845595.6 742809.7 1131960.5 664839 534452.5 1367270.9 1476020.3 864831.9 0 1760467.7 720449.4 454845.9 505005.6 945662.1 1009039.6 1740451.1 818961.3 1582986 1618381 1426877.7 3203815.6 1659169.4 1524912.2 2969098.1 1786025.1 2002273.7 1892345.5 1555208.6 2459017.6 148477.8 53391.5 1847236 1005320.7 194.9752_122.8 C18754 Captafol M+ACN+2H Unique InChIKey=JHRWWRDRBPCWTF-UHFFFAOYNA-N 194.9752 122.8 4 195.0086_129.3 2698620.5 5851770.4 0 327018.9 1193337.5 2017272.2 1771057.1 2536418.4 1619446.7 2124300.3 2286271.7 1505962.7 1777848.1 190724.9 1742062.6 105770.4 2234709.5 588422.8 3389454.3 2826457.4 0 285644.9 1067438 1738295.5 81616.7 1195827.4 2365094.3 386387.7 2169962 1534089.9 1594077.8 872339.9 123555.3 1057238.3 1637229.3 195354.6 596924 396646.5 269981.8 1756002.7 2493964.9 2473303.4 831928.2 402104.1 89978.1 1127340.1 363786.4 1065854.2 0 0 11241251.8 12700099.5 11506067.1 2428351.6 554913.3 321436.8 232574.7 457368.4 45684.7 408811.4 469234.6 587294.1 419066.4 506480.7 164705.1 233562.8 776421.4 488189.3 609865.8 292130.9 562849.9 765940.8 364798.5 176440.3 10518089 7256786.1 529113.9 0 723367.3 218558.6 207136.4 191063.9 53950.3 252009.2 182958.2 62461.8 51441.1 250758 406357.4 0 151274.2 257600.6 230379.8 326258.3 258708.1 584653.7 219648 3770205.8 4443879.9 9400264.2 8456052.8 8386380.6 8201399.1 0 0 509640.3 163041.8 82236.6 660411.6 403973.7 418635.1 417192.6 179731.1 0 469120.6 198051.7 617852.6 910448.3 129508 284835.6 509519.1 265325.4 564113.8 1832183.5 0 312192 130899.3 590149.1 115197 541624 244021.4 328689.9 547788.2 503429.9 484577.7 498550.4 330184.6 82728.5 628051.1 0 747759.6 429834.3 175071.5 282070.3 264606.2 247619.3 8019217.6 10589633.3 12569874.9 11719492.7 8414606.9 0 519104.5 0 388404 0 0 2199440.6 214552 321745 656763.6 382923.2 1086739.8 432974.7 133536.1 38080 450421.5 219267.9 104538.8 0 0 535308.9 0 9344470.2 0 366667.8 198878.7 0 440658.4 371005.7 0 0 0 303131.4 0 174877.8 0 143531.3 359473 172852.8 0 0 0 43116.9 506381.3 243988.7 6620962.8 6504478.6 7931570.5 11708089.9 6316526.8 7263693.4 0 0 177857.8 0 184006.9 182731.3 0 182495.3 654378.8 710050.1 417480.7 0 382938.8 174058.7 0 0 238932.7 409854.5 0 65136.3 4899072.4 9578838.4 0 0 265835.8 0 0 0 0 0 0 493942.9 503361.6 370306.2 677299.9 75917.4 99971.4 684627.2 295581.3 253571.9 0 0 0 1293788.7 0 195.0086_129.3 C06677 Toluene-4-sulfonate;Tosylate M+Na Unique InChIKey=JOXIMZWYDAKGHI-UHFFFAOYSA-N 195.0086 129.3 4 195.02_113.2 2291232 838961.8 715499 583220.4 1471646.2 787350.1 863283.7 877708.2 871201.5 715780.6 776665.7 786535.6 3022727.3 776938.8 709053 666370.5 744021.5 713356.3 731071.7 696850.6 730076.5 663023.7 670433.4 765060.7 716280.7 400776.2 279343.1 548057.8 726074.2 501938.7 627389.4 546941.5 650210.5 622462.6 592796.3 578468.4 659648.8 639301.4 568216.5 647357.1 605247.1 574681.8 570328.9 674505 624028.9 546125.2 597604.2 520614 418132.1 344990.9 1244531.8 2748763.8 2502732.6 863716.2 619184.1 506928.5 581765.2 682039.8 555048.3 626628.5 736770.2 672280.1 564082.9 638045.8 620709.2 667533.4 627460.3 628006.5 606911 657608 647342.9 772593.3 768294.2 747795.2 1398357.8 80180.4 367636.6 572115 642072.6 593001.4 626873.1 527179.1 647368.6 533938.4 541249.4 644762.8 713759 640428.2 630594 815650 662287.5 701430.3 716272.4 596419 622667.8 691470.2 684283.7 339208.8 292782.8 0 0 0 2105011.1 434967.2 993862 1017418.6 1084530.7 713637 589558.7 553319.9 796450.4 641354.1 710091.6 518000.2 442764.4 816918.8 738184.1 805100.4 1240998.6 747361.6 895151.6 917598.6 642556 0 371686.9 604053.4 356003.6 680390.6 690653.8 716587.6 651750.4 683511.9 735433.4 586613.4 624338.8 463797.4 658137.6 1192148.5 733473.9 740700.1 746407.1 787146.9 810946.9 658408.4 630562.8 589319.4 150653.1 0 0 0 2800296.2 137062.7 425122.8 573117.7 821152 811365.3 862055.7 583486.1 1092245.2 566329.7 654425.7 574472.7 802094.1 667414.9 543439.7 884609.1 602103.8 600812.1 721792.9 527056.3 625878.9 778400.4 549872.3 0 190992.4 441574.1 677709.5 619062.1 860626.8 559455.3 477989.1 676185.1 743821.2 671838.4 626486.9 824090.6 655249.6 588989.3 623890.5 917457.2 560327.7 843469.4 744804.8 561995.6 653162.1 489313.3 1723402.4 370169.3 275317.2 37595.1 1966640.5 0 377775.2 448622.3 513738.4 0 600297.1 807826.6 583496 766165.7 635816.7 528209.9 768211.4 602196 612382.9 642484.7 609393.4 537880.1 473134.8 549896.6 593416.5 449982.1 117239.2 0 496218.3 551816.8 495946.2 657610.4 658693.2 667528.1 878183.4 640785.7 658094.9 788982.2 1183020.9 681063.2 746630 604946.1 897100.6 701870.4 698936.2 630727.7 657808.7 1125150.3 595991.2 2761429.5 426765.2 195.02_113.2 C07458 Sulfanilamide;Sulfamine;Prontosil album M+Na Unique InChIKey=FDDDEECHVMSUSB-UHFFFAOYSA-N 195.02 113.2 4 195.0257_201.5 698983.1 0 415166.4 0 6018849.7 3679491.9 5914610.4 2702246.8 5493405.8 4821851.8 0 3772184.8 4037411.2 1196638.5 5168164.3 3241251.2 6348181.1 4461434.8 0 4669772.1 4137770.1 6275978.1 4519038.1 0 7292340.4 524093.9 450511.1 940372.8 11167258.5 0 4630133.5 4012990.8 0 2650611.7 4839906.8 0 0 5367793.7 2191959.8 3649826.5 2975150.4 4791196.9 3672233.5 5529109.9 3942954.6 7052257.5 6457986.4 3497714.7 220989.2 0 0 1111354.3 1299257.1 1082927.7 3070770.8 5878107.1 4314743.1 4501746 5330174.6 6087704 5745935.8 0 10012252.8 4374541.5 6561064.1 5554330.8 5941436.5 4719324.2 7178264.5 8591115.4 0 3732960 4621343 4893846.3 725862.2 874696.1 4033401.9 7162533.7 4939198.7 7471195.6 700628.2 9531684.3 7829724.9 2200839.2 3807260.9 4657325.8 4095952.9 4852941.6 5079071.2 3138548.2 4110893.7 0 3357681.9 3397688 1762588.6 4294825.2 2930400.7 862034.4 843399.9 0 318315.7 264347.9 307560.9 6456229.7 6345521.9 5386927.5 4960743.5 7092923.6 2582540.5 9324649.4 5285817 3551064.7 4684376.5 4762964.1 0 5794120.5 4100.4 0 5396543.1 3675117 2173353.3 1123017.5 4368616.9 471785.7 6016460.9 2577588.4 7237710.3 5556529.6 0 6433109.6 3249096.6 0 6302708.6 1833673.8 2706895 0 4336703.4 0 5245825.2 3940124.9 4727323.3 5279092.1 5478308.1 4843542.4 4391612.6 2381688.1 1598709.5 1456129.9 2667159.5 0 0 0 1882022.2 0 3260237.5 2298727.4 1079370.5 2236451.2 1158405.5 5159115.5 4159056.6 2416975.2 0 1179061.6 0 5700583.4 2629552.1 3596692.7 334741.3 3177674.2 3688186.5 3424478.6 4660808 0 0 0 0 9637846 5004701.3 7558759.6 436949.9 4656380.3 3127293.9 5946870.7 6208626.1 5113579.3 5678451.4 4498229.3 8967636 5974344.9 3568827.6 5651772.1 4455855.4 6959138.3 5296154.4 6151279.6 870072.6 0 739901.7 0 259270.8 103083.2 6799149.4 3964714.8 7388592.5 6610133.6 7026397.8 4100867.9 6824630.6 0 5286123.4 4917975.7 5388526.5 8278885.9 6853350.7 9286731 4250614.4 5312730.6 3383189 5098980.8 6770618.1 6569573.8 353000.1 85131.2 5453363.3 4118243.4 0 4395247.1 3345424 3656578.8 4153513.4 4167094.1 2552950.4 2696755.1 0 3959168.7 2280926.3 4878104.9 0 1443253.6 3946848.1 2431792.2 3198775.3 0 0 0 59209 195.0257_201.5 C00121;C00181;C00216;C00259;C00309;C00310;C00312;C00476;C00508;C01394;C01488;C01508;C01510;C01962;C02096;C02204;C02205;C02479;C02604;C02637;C02652;C03063;C05052;C05600;C06115;C07478;C07479;C08346;C08353;C08354;C11476;C16639;C18306;C18318;C20569 D-Ribose;D-Xylose;Wood sugar;D-Arabinose;L-Arabinose;L-Arabinopyranose;D-Ribulose;D-erythro-2-Pentulose;D-Arabinoketose;D-Arabinulose;D-Riboketose;D-Xylulose;D-threo-Pentulose;D-Lyxulose;L-Xylulose;L-threo-Pentulose;L-Lyxulose;D-Lyxose;L-Ribulose;L-erythro-Pentulose;L-Arabinoketose;L-Arabinulose;L-Riboketose;Xylose;D-Apiose;L-Lyxose;L-Xylose;L-Xylofuranose;Thiocysteine;S-Mercapto-L-cysteine;beta-D-Xylose;alpha-D-Lyxose;alpha-D-Xylose;beta-L-Arabinose;alpha-L-Arabinose;3-Dehydroshikimate;5-Dehydroshikimate;2-Oxohept-3-enedioate;2-Oxohept-3-ene-17-dioate;Ribulose;2-Hydroxyhepta-24-dienedioate;2-Hydroxyhepta-24-diene-17-dioate;L-Arabinofuranose;2-Hydroxy-5-methyl-ciscis-muconate;2-Oxo-5-methyl-cis-muconate;beta-D-Apiose;beta-D-Ribopyranose;Ribose;alpha-D-Ribulose;L-Arabinose;beta-D-Ribofuranose;5-Methylmaleylacetate;ciscis-24-Dihydroxy-5-methyl-6-oxo-24-hexadienoate;beta-L-Arabinofuranose M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+ACN+H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+Na;M+Na;M+Na;M+2Na-H;M+Na;M+2Na-H;M+Na;M+Na;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+Na;M+Na;M+2Na-H Multiple InChIKey=HMFHBZSHGGEWLO-SOOFDHNKSA-N;InChIKey=SRBFZHDQGSBBOR-IOVATXLUSA-N;NA;InChIKey=SRBFZHDQGSBBOR-HWQSCIPKSA-N;InChIKey=ZAQJHHRNXZUBTE-NQXXGFSBSA-N;InChIKey=ZAQJHHRNXZUBTE-WUJLRWPWSA-N;InChIKey=ZAQJHHRNXZUBTE-WVZVXSGGSA-N;NA;NA;NA;InChIKey=ASNHGEVAWNWCRQ-UHFFFAOYNA-N;NA;NA;InChIKey=XBKONSCREBSMCS-UWTATZPHSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=HMFHBZSHGGEWLO-HWQSCIPKSA-N;NA;NA;NA;InChIKey=SRBFZHDQGSBBOR-TXICZTDVSA-N;NA;NA;NA;NA;NA;NA 195.0257 201.5 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 195.0258_115.3 14953.1 0 0 0 1015276.5 244245.7 0 0 1079713.1 1095142.1 0 768794.2 835288.1 0 338190.9 80577.9 320948 927352.6 0 2132340.3 1555804.8 2674458.8 3247052 0 2534543.2 0 0 77905.6 2568767.5 0 1233911.7 28916 0 5167.7 397784.7 0 0 393772 0 11599 535125.8 933216.1 1193772.3 290259.7 673833.1 2822042.7 315331.9 0 0 0 0 297355.9 0 367737.5 1159473.5 485029.1 3049685.4 2897280.8 1270456.3 2011442.3 1918164.9 0 391586.9 2542064.4 858855 176325.3 0 0 2067637.2 0 0 1142122.1 1583478.9 1779130.1 1361286.3 370115.4 2023123.4 1045362.1 1321129.5 449094.1 0 711314.3 856852 666037.6 0 2051343.6 446139 0 1483684.1 0 0 0 378634.8 0 239114.4 673454.5 1547986 0 0 0 676433.4 1141008.3 561380.3 476402.8 1258342 1265815.3 820293.1 981932.4 659611.8 1239855.7 802400.9 371924.6 581119.3 702538.8 0 743769.2 0 0 425477.7 509534.3 586310.9 6710377.8 425575.7 0 470664.5 667868.5 1251783.5 569310 0 505437.5 1030837.2 0 910787.2 384569.4 422801.8 0 400431 0 407978.8 477845.6 642985.3 519825.9 602283.2 354992.6 504924.6 463463.1 984369.4 748553.8 0 0 0 0 355631.9 0 502601.5 19359.4 12725.7 2073561.8 1373542.7 1270844.1 791222.4 547023.3 0 0 0 1441650.2 37212.3 1153414.3 0 549987.7 38916.2 757279.2 0 0 0 0 0 1493806.7 1627706.7 3149821.7 0 1232850.7 539122.4 496588.2 2008434.1 241928.9 640960.1 51492.1 2343939.5 797424.1 378803.8 475062.1 288649.4 1379855.8 1277668.7 721019.4 0 0 0 0 0 92115.7 1702805.9 347112.5 927379.3 1471459.1 1413473.7 613516.8 2361829.9 0 561110.5 943281.7 2899826.7 905472.2 1236262.6 1254187.8 465731.3 315272.3 267678.9 556189.8 593764.3 1257338.9 2496031.2 3600021.6 788077.5 1347196.1 0 510573.1 226423.9 1159630.4 73209.9 1018122.1 422083.4 0 0 71646.4 198621.3 475785.7 0 16400.7 141888.8 26679.9 0 0 0 0 0 195.0258_115.3 C00121;C00181;C00216;C00259;C00309;C00310;C00312;C00476;C00508;C01394;C01488;C01508;C01510;C01962;C02096;C02204;C02205;C02479;C02604;C02637;C02652;C03063;C05052;C05600;C06115;C07478;C07479;C08346;C08353;C08354;C11476;C16639;C18306;C18318;C20569 D-Ribose;D-Xylose;Wood sugar;D-Arabinose;L-Arabinose;L-Arabinopyranose;D-Ribulose;D-erythro-2-Pentulose;D-Arabinoketose;D-Arabinulose;D-Riboketose;D-Xylulose;D-threo-Pentulose;D-Lyxulose;L-Xylulose;L-threo-Pentulose;L-Lyxulose;D-Lyxose;L-Ribulose;L-erythro-Pentulose;L-Arabinoketose;L-Arabinulose;L-Riboketose;Xylose;D-Apiose;L-Lyxose;L-Xylose;L-Xylofuranose;Thiocysteine;S-Mercapto-L-cysteine;beta-D-Xylose;alpha-D-Lyxose;alpha-D-Xylose;beta-L-Arabinose;alpha-L-Arabinose;3-Dehydroshikimate;5-Dehydroshikimate;2-Oxohept-3-enedioate;2-Oxohept-3-ene-17-dioate;Ribulose;2-Hydroxyhepta-24-dienedioate;2-Hydroxyhepta-24-diene-17-dioate;L-Arabinofuranose;2-Hydroxy-5-methyl-ciscis-muconate;2-Oxo-5-methyl-cis-muconate;beta-D-Apiose;beta-D-Ribopyranose;Ribose;alpha-D-Ribulose;L-Arabinose;beta-D-Ribofuranose;5-Methylmaleylacetate;ciscis-24-Dihydroxy-5-methyl-6-oxo-24-hexadienoate;beta-L-Arabinofuranose M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+ACN+H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+Na;M+Na;M+Na;M+2Na-H;M+Na;M+2Na-H;M+Na;M+Na;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+Na;M+Na;M+2Na-H Multiple InChIKey=HMFHBZSHGGEWLO-SOOFDHNKSA-N;InChIKey=SRBFZHDQGSBBOR-IOVATXLUSA-N;NA;InChIKey=SRBFZHDQGSBBOR-HWQSCIPKSA-N;InChIKey=ZAQJHHRNXZUBTE-NQXXGFSBSA-N;InChIKey=ZAQJHHRNXZUBTE-WUJLRWPWSA-N;InChIKey=ZAQJHHRNXZUBTE-WVZVXSGGSA-N;NA;NA;NA;InChIKey=ASNHGEVAWNWCRQ-UHFFFAOYNA-N;NA;NA;InChIKey=XBKONSCREBSMCS-UWTATZPHSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=HMFHBZSHGGEWLO-HWQSCIPKSA-N;NA;NA;NA;InChIKey=SRBFZHDQGSBBOR-TXICZTDVSA-N;NA;NA;NA;NA;NA;NA 195.0258 115.3 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 195.0316_288.5 4002625.7 7100388.1 5721361.3 5821178.7 2876361.9 2985173.7 3471492.4 3591047.4 3615743 2624532.4 2732917.7 4405463.3 3612734.6 3876632.8 3494737.3 3875224.8 4603496.9 3774504.6 4581649 3905655.4 3740209.3 4668395 3013012.8 3853556.2 3022946.7 5292867.9 6015707.2 2986215.9 4652793.1 4460972.6 4739968.8 4599851 4920914.6 4091607.6 4201102.9 4974938.6 4681131.3 4739763.2 4867951.1 3495337.2 3529006.3 4385994.3 4314263 3751790.5 4829483.9 3809183 4859092 4524875.1 5213079.6 5709604.4 4940039.3 5164294.9 3687640.3 3334888.8 4877156.7 4883063.2 3781294.4 5093250 5033450.5 4082379 5128713.8 5344940.8 4849966.2 5039255 3134268.2 4916979.3 3751060.1 5319624.6 5227122.6 3460138.4 5322032 5648682.6 4922375.1 3158673.2 2965102.7 3369775.9 5400641.3 4556441 4376738.3 4405303.4 4082403.2 4624387 3595393.9 4986251.5 5893567.4 3971740.4 3436036.6 3201754.7 4892775.5 5574119 4370512 3813005.7 5066692.8 3193676.8 3293117.7 3477566.8 4804996.2 4122533.6 1915174.6 3107147.8 3973482.1 3655298.4 3441606.5 5475017.5 3577694.4 4686323.2 4477424.4 4413293.8 4099587.8 3664701.6 3464284.6 4172104.6 4372563.5 4860191.8 3271230.6 4657038 4946638.9 4660743.7 4589100.6 2505250.5 5275364.8 3808749 5173051.3 3751974.6 3423034 3191018 3506734.1 3476375.6 5635795.8 5069200.6 5053533.1 3638047.2 4586790.7 4146373.6 4730383 4846772 3568139.6 4630638.4 4621904 5186241.8 4885481.1 4998011.6 5002711.8 4891901.4 3729446.4 4958857.5 2307952.2 2282513 1290690.1 4586800.6 3398598.5 5504467.5 4764156.7 4256754.2 3911430 5380418.6 4987787.4 4203407.9 5174166.6 5112371.2 5033451 5376303.6 4028267.1 5061094.6 5274762.9 4657497.8 4840412.1 4815882.2 5025535.5 4906421.1 3791551.1 3558776.5 3419669.2 3293363.2 5827510.9 5473355 3386858 3844088.4 3800045.1 2301289.9 4618866 3610367.9 4606242.7 3281759.4 5083531.7 3140744.2 4393988.5 4921650.3 3146418.6 2958370.8 3390944.9 4527279.5 4489127.9 4527932.5 5096073.2 3321551.1 3417322.4 2579457.9 1988580.3 1950816.5 2793469.4 3961521.9 4601873.7 4424300.2 2093336.2 2136961.6 4599763 4737721 4328635.4 3794740.9 3504082 4119238.8 4889664.4 3643190.6 4894504.7 3467729.3 4523893.9 4687508.9 5049492.1 4822744.6 4666726 4827414.7 3142039.6 4430884.3 4968871.5 5110909.4 4904299.5 5193556.6 4970733.6 4872218.4 5247689.2 4165266.8 4999708 3341593.6 4554390.6 4674606.4 4828221.2 4440953.5 5037225.8 3897750.6 2650126.9 5856724.4 5274337.2 5108076.4 4602785.2 3287259.5 3645986 195.0316_288.5 C18490 Tetraconazole M+H+NH4 Unique NA 195.0316 288.5 4 195.0378_31.3 1619600.5 1495150.3 908005.1 2612698.7 0 0 874277.8 1346516.4 0 4712521.6 0 0 0 0 0 0 0 0 1233405.3 347364.2 0 0 3576238.4 0 753383.8 797605.5 954672.3 781660.6 0 0 0 802036.6 0 0 0 0 0 1734389.6 0 0 0 0 0 0 3482433.7 0 0 0 757321.7 0 1687407.8 1523449.7 2337210 0 0 1501165.3 0 0 3166397.6 0 0 0 1348691.5 0 0 0 614156.1 0 0 0 0 0 0 0 4375098.8 0 0 0 0 0 0 0 0 0 0 699876.9 0 0 0 0 0 0 0 0 0 0 0 1979622.2 122312.2 1079776.4 860132.1 361163.9 0 0 0 0 0 0 0 0 0 0 0 0 2120618.8 909446.4 0 0 0 0 0 0 0 1718877.7 0 0 0 0 883348.3 0 0 0 0 0 0 0 0 0 0 0 0 1018749.1 0 0 0 0 4337253.6 4047448.7 949134.1 929692.9 2685328.3 549136.5 0 3682027.8 0 0 0 1247271.1 603502.1 0 0 0 0 0 671097.8 0 0 3546129.2 0 0 0 0 0 5216057.5 544856.8 0 0 0 0 938627.3 0 0 3820827.9 0 1034462.1 0 0 0 0 0 0 0 0 1197156.8 0 1914990.6 3403344.2 0 1253330 1208306.2 452800.1 717908.4 2948637.9 4217945.3 0 3102092 0 0 0 0 0 0 0 0 0 1504467.1 0 0 4818141.4 2246288.3 0 221377.1 0 341350.2 3822562.3 0 0 0 1107040.8 1249949.9 0 1278986.5 0 1199275.8 0 474214.3 0 0 0 0 0 0 0 1654191.3 0 1108928.5 904177.2 195.0378_31.3 C02362;C05565;C05840;C08413;C13739 2-Oxosuccinamate;2-Oxosuccinamic acid;gamma-Aminooxaloacetate;Oxaloacetamide;Hydantoin-5-propionate;Hydantoin-propionate;Iminoaspartate;Iminoaspartic acid;Iminosuccinate;Glucolepidiin;Ethyl glucosinolate;(R)-AMAA;(R)-2-Amino-2-(3-hydroxy-5-methyl-4-isoxazolyl)acetic acid M+ACN+Na;M+Na;M+ACN+Na;M+ACN+2H;M+Na Multiple NA;InChIKey=VWFWNXQAMGDPGG-UHFFFAOYSA-N;InChIKey=NMUOATVLLQEYHI-UHFFFAOYSA-N;NA;NA 195.0378 31.3 4;4;4;4;4 195.0442_116.8 0 2379541.4 2562630.4 2855355.5 0 0 0 1271994.2 0 1893919.1 0 5090134.4 0 0 0 0 0 0 1938664.7 0 5915610.3 0 9459489.3 0 0 3567816.9 2460715.9 2174129.7 2915673 0 0 758456.7 0 657617.3 0 1809877 2606390.4 4785015.8 0 0 0 7307671.5 0 2679472.6 0 2384424.1 4226689.9 2026156.1 2490174 2460071.7 4069232.8 5348525.7 5692593 5107718.4 0 0 0 0 0 0 1898158.1 0 0 5742757.1 0 0 3476631.5 0 0 560157.4 0 0 0 0 4829544.1 4899532.1 1773599.9 0 1122567.3 0 6608242.6 0 3557885.7 0 2261704.6 0 0 0 1689160 0 0 0 1847311.6 1800928.2 2076594.6 0 2951191.5 3809721.8 3285033.9 4828387.6 4512008.9 3393408.9 3343154.8 0 3270347.4 485136.8 1966236.8 8134946 0 3257665.2 3601806.3 1542720.8 2450770.8 0 0 0 5213266.7 0 0 823731.6 0 0 4890760.3 3494012.2 0 2008928 1996193 4506332.8 0 0 622730.6 0 0 4306834.5 506635.9 4568302.5 851656.8 0 0 0 0 0 5655150 930310.6 3108692.2 3927725 5514297 5219435.9 5575823.5 3182750.2 2341154.2 0 1628071.7 0 0 0 0 0 1415476 8042379.3 0 0 1184647.2 1164067.1 0 0 4203303.2 0 3135573.4 0 0 0 0 4245214.8 1941504 3563640.5 0 0 0 0 5293769.6 0 0 0 2193406 1880864.8 0 4753736.8 4207575.6 1562987.9 2929600.7 2103912.2 0 0 0 3337129.5 4730184.7 1749397.2 4913963.7 3523826.5 3018640.8 3028913.5 0 0 13815824.4 0 0 3720355.4 3143064.7 1527070.5 2151285.9 3423956.9 0 0 0 2939073.5 0 0 1888323 2640615.3 0 1133750.9 3788341.7 3548641.8 0 0 2330305.3 0 0 0 2270801.4 0 1302833.2 0 2220625.1 2784024.8 0 3169429.1 3023905.1 3170518.9 3402293.8 0 2249560.5 3056976 2729594.3 3269507.4 0 195.0442_116.8 C13852;C18478;C19034 Sipatrigine;BW619C89;Oxyquinoline sulfate;12-Dichloropropane M+H+NH4;M+2H;M+2ACN+H Multiple NA;NA;NA 195.0442 116.8 4;4;4 195.0616_99.2 902111.7 8162197.7 4043886 2896812.1 1449236.9 2506437 1808195.6 2489045.3 1436437.6 2116337.8 1361288.6 1746941.5 1693390.1 0 2032462.2 1205004.7 1468996.2 1326973.1 1784796.8 2062979.1 1106730.9 1141057 1789183.7 0 245041.6 3800766.6 2997185.2 182102.3 1277840.4 613593.3 2199226.1 1753204.3 1847454.9 1519131.5 2240768.1 384457.7 2241390.5 938188.2 0 1358908.1 809771.3 1933416.9 563034.8 2333163.3 1095611.5 2059168.7 1974513.4 2549632.2 2144973.9 2278793.8 10504328.4 11523443.6 6564371.8 5183570.9 1184763.8 1440160.2 1437781.1 1843865 954162.8 1303045.6 2097647.1 1496556.7 1672446.6 1436796.9 1846772.8 1405031.3 1453991.9 1059563.9 1227390.8 1991237.3 1269087.8 1431471 1023249 1682499.4 4168087.5 4076279 1708015.3 2095763.7 1535116 1251617.6 1356465.5 1658421.9 1746325.5 1983342.3 1149640.7 1844915.4 1623692.4 1408719.7 1098014.2 1243269.1 1764129.3 2011871.3 1235823.3 943100.8 1466344.9 1202344.1 1601477.3 2487546.2 2461861.6 7717931.7 8857502.5 4933752.7 3937915.7 1576235.9 1198990.9 1174839.1 1224802.6 1742137.9 1537509.7 1657179.5 1938016.7 1978564 1894519.7 1276986.5 1597656.3 1340862.6 1479557.9 1321816.2 1434605.5 1267415.5 1196154.6 1635367.5 1720195.3 2631325.2 1323813.9 1485658.4 1620065.9 1681783.7 1469814.2 1510932 1355995.8 1583139.1 1316503.3 1337750.5 1260299.2 1648237.5 1417261.2 1598097.5 1136915.4 1518739.2 1893689.6 1508482.4 1656771.6 1975880.7 2038331.7 2221269.9 4349120.1 4576691.7 11707834.8 9407782.7 6263853.2 1116087.4 1189719.2 1622559 1205501.2 1868549.8 755552.1 2073516.9 1065510.2 1032410.8 2102487.6 2029871.1 1749528.9 1551576.8 908188.4 2682132.9 927889.6 1761532 1993665.7 2139121.4 1039568 1619032.7 1084997.4 4251074.6 983591.5 1079324.7 1223576.3 1644563.8 1215820 2172280.7 2087226.7 1554178.1 1002775.6 1110198.1 1560569.1 1058904.6 1308818.7 1611868.2 2216849.3 1360451.8 1548594.8 1229463.9 2055396.6 1537060.2 1289962.2 1534789 3409528.5 2348723.3 9522662.8 11995396.4 5559692.9 4396200.1 1783400 1650387.4 1894133.4 2014168.4 1460461.5 1393809.1 1511650.9 1164130.9 1661812.6 1710622.3 431224.9 1593873.9 1594585.9 1242549.1 1349517.4 1475666.5 1102478.3 1228794.6 1491704.8 1973082.4 4476192.4 4613139.5 1555790.9 2058747.6 1269679.2 1792574.9 1127208.9 1488049.6 1721807 2011914.5 1150765.4 1483730.6 1194406.9 1032703.4 1362833.8 1585123 1209800.7 1159562 1109943.5 1048895.4 1221112.6 2031642 1947359.8 5353204.2 1472371.5 195.0616_99.2 C12222;C12391 Hydroxysanguinarine;Kinobscurinone;49-Dihydroxy-2-methyl-11H-benzobfluorene-51011-trione M+ACN+2H;M+2ACN+2H Multiple NA;NA 195.0616 99.2 4;4 195.0761_28.4 4023367.6 0 13617760.3 0 2128350 1590442 1622960.2 1209985.7 1237419.4 0 858987.8 1492346.2 807687.9 1147336.5 904288.8 645183.4 1402447.1 2763153.3 1368333.7 489304.4 1295896.4 573026.4 859075.7 594674.4 1506949.9 3824682.6 0 1271399.5 729586.6 1410769.4 1699927 4328580.7 1275764.5 442974.7 2610841.4 1016578.3 675933.7 1759409.5 1199082.9 1456511.6 1077930.5 550127.4 1201475.8 939045.6 2405316.6 1704220.8 1277877.6 821592.1 6165110.2 0 0 0 12637428.1 0 392259.8 0 1054334.8 946333.9 471527.3 1531976.6 6848903 927605.5 2865636.9 1224629.2 1657401 1567718.4 0 1424243 2835932.9 1189414.2 1557265.8 1591114.8 742277 644042.3 0 0 1550186.4 1077257 1206186.2 1111853.5 1101087.2 1257519.2 0 3570536.9 410229.9 1828628.8 687956.4 1104694.1 1115655.9 430216.6 2246814.6 895266.4 2479915.5 1109239.7 2773511.4 1989061.8 1364122.6 2562229.1 0 0 0 0 11163792.9 880467.7 937257.4 837015.7 1288829.5 1000880.5 1375269.8 1530977.9 1096849.8 919951.7 1372403.5 883846.1 0 563769 1457723.4 1644333.6 1231254.1 1452295.5 1402247.8 2431891.3 880546.7 11356194.6 3781386.6 718450.9 2219177.1 777152.4 0 1420057.7 1222960 2192704.7 1611391.2 972157.3 1309129.7 1876772.6 1115370.4 0 1618287.1 982069 1013593.6 5245413.9 1084498.7 1038768.5 1175624.6 1642730.3 867113.1 0 0 0 3025480.2 0 711866 984786.9 4973026.8 728033.2 593066 1453130 1311761 1549951.5 994877.5 671852.2 1084359 793159.4 3151242.1 8846555.3 807052.8 3066256.5 1007157.1 1077218.9 887619 599910.5 1348836.9 0 0 883332 892459.1 1029769.4 1866757.6 2987447.6 1539279.4 1367053.4 0 758427.8 4003293.9 815157.3 1649908.5 828033.4 1498658.6 615520.6 636208.5 477701.5 974263.7 0 1348096.6 5276441.2 11929224.7 0 0 0 0 0 0 0 1413410.1 0 2242478.9 1129327.3 1116839.3 1557161 934744.1 1227761.3 1684776.1 718108.1 1952408.1 5386291.4 1402829 1064869.6 941959.3 1108383.5 563109 2839557.7 0 0 0 1797100.9 655648.2 1735028.5 0 0 1099013.4 10370622.1 792125.1 0 0 3205110.9 659612.3 1243282.1 1351754.9 1174265.9 846986.3 1144460.9 705586.9 0 0 0 9389086.4 195.0761_28.4 C01852;C04541;C09781;C09802;C16928;C18890;C19065 Secologanin;(-)-Secologanin;N5-Dinitrophenyl-L-ornithine methyl ester;Geniposide;Verbenalin;Cornin (glycoside);Capillone;1-Phenyl-24-hexadiene-1-one;Pyriminobac;Profluralin M+2H;M+2H;M+2H;M+2H;M+Na;M+ACN+2H;M+ACN+2H Multiple NA;NA;NA;NA;NA;NA;NA 195.0761 28.4 4;4;4;4;4;4;4 195.0877_30.9 404458778.5 535507266.9 353264949.2 355659915.2 0 0 313592813.8 367118703.8 0 1199369316 48707748.9 20408290.4 86692985.7 10354722.3 122888206 0 94024280.3 0 450729413.7 150541087.5 30982111.5 0 296009851 0 288121996.2 392020035.4 400947819.7 344449442 0 46613866.8 122554942.3 368405234 79532647.8 18606378.5 8579030.5 57945014.7 0 283717286.6 0 153700564.8 0 26545677.4 115967273.4 116520287.5 1111995364 0 0 0 355456118.7 357561262.2 651806829.8 575834182.4 385550334.5 392127597.2 130741084.8 1032634463 0 0 235108693.3 26256903.1 239550674.9 0 923658190 107383361.5 228727819.9 0 665407145.2 0 264600183.6 0 0 3967255.7 0 0 399488964.1 399482625.8 0 0 142009657.8 38085294 0 28606383.1 0 140059598.3 183555653.2 598894051.9 195291425.5 3078703 32156481.8 0 21842671 0 27805418.5 0 161081773.4 140089358.7 48039971.4 384460867.6 377758233.2 654773744 734186053.8 461594096 434448845.2 81005266.4 26213268.4 23223910.7 50283742.2 27005129 0 0 0 12787772.9 0 0 780899883.6 580475658.7 124329660.8 87802319.2 29652928.6 139037818.3 185586715.9 116944984.4 56860818.6 492255745.1 229256064.7 55634358.1 0 46753285.7 675600665.9 0 54594886.3 150341488.5 1782065.7 25574438.3 55663823.6 126998338.5 47868980.9 21547182.7 128972496.3 0 42637422.7 665679101.1 189567383.1 0 47697506.2 47244276.8 474251940.5 475943125.7 788380171.6 451448258.1 282047681.1 278313097.2 27671401.4 151246612.9 142235366.5 27773577.1 29738388.8 239641990 231259206.6 105315716.3 26677448.2 48749596.1 77536264.8 39041368.2 254454867.8 28056734.4 179105754.4 1280095348 26533818.8 28754889.3 36129273.6 28005224.9 26568205.7 306548673.2 291956230.8 115150288.4 84096900.1 109338544.1 79702654.3 331658873.4 26847004.2 28243658 1374192591 121579278 470306653.3 69986789.7 26564312.7 28849093.1 66910649 27383359.7 44863423.9 56368215.3 27127226.6 535941779.1 26684906.2 311210404.7 346668496.9 226886908.9 558533892.1 437565871.1 259253063.5 243243787.7 796255377.3 1129159003 94220488.6 841133905.9 114244869.2 12098792.4 32943897.4 0 10721121.3 9489842.4 0 128018128.6 0 172853017.7 37125978.9 0 73203039.8 107062627.1 0 129997488.2 245538147.5 243253051.2 1019510387 134788903.1 0 0 413385367.2 533963510.9 144307.6 570954908.5 84541472.7 448520167.8 5427102.7 200225490.1 0 141426852.7 2310368.6 11950827.3 21403439.3 156097957.3 0 230734389.1 235695094.2 443664620.2 381586309.9 195.0877_30.9 C07481;C07481;C07481;C07481;C07481;C07481;C07481;C07481;C07481;C07481 Caffeine;137-Trimethylxanthine;(-)-Quebrachitol;D-Pinitol;1D-3-O-Methyl-chiro-inositol;5D-5-O-Methyl-chiro-inositol;O-Methyl-scyllo-inositol;1-O-Methyl-scyllo-inositol;6-O-Methyl-myo-inositol;1D-6-O-Methyl-myo-inositol;L-Bornesitol;()-Bornesitol;3-O-Methyl-myo-inositol;1D-3-O-Methyl-myo-inositol;5-O-Methyl-myo-inositol;1D-5-O-Methyl-myo-inositol;Sequoyitol;4-O-Methyl-myo-inositol;1D-4-O-Methyl-myo-inositol;D-Bornesitol;(-)-Bornesitol;1-O-Methyl-myo-inositol;1D-1-O-Methyl-myo-inositol;Methyl beta-D-galactoside;Methyl beta-D-galactopyranoside M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N;InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N;InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N;InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N;InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N;InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N;InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N;InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N;InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N;InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N 195.0877 30.9 1;1;1;1;1;1;1;1;1;1 195.1017_141.4 3284161.8 1432281.3 618609.1 0 1836106.4 0 0 1761595.5 0 0 1767391.3 1786577.1 1561888.9 2038341.2 2071228.9 2890152.9 3059130.9 2345018.2 1458088.6 2851261.9 2153928.1 2681003.5 2035154.6 2329033.8 0 0 1174117.7 2573470.2 2204784.1 2094867.2 2126299 2793513.1 1852864.5 2646172.4 2854468.6 0 0 2628184.5 0 1960289.1 0 2172842.1 0 1478765.6 1591606.4 1283551.2 920138.9 1789492.2 546559 0 1514094.6 1351750.3 0 1491853.4 1003465.9 1744938.6 2219094.3 1720806.6 3042572.6 1143297.9 1924950.2 1758656.1 1684940.9 1767114.7 2175544.7 1593277.6 1029460.6 2915548.9 2905079.3 1312779.2 2257873 1678564.8 1751614.3 2642892.7 1073491.1 2273925.6 3063429.5 1198424.9 1634746.9 1859111.1 2219674.1 1319541.4 2101123.7 0 828389.8 1434818.9 1653889 2024445.9 2446968 0 2690467.3 2859762.3 1893411.6 3203600.9 1812786.3 0 2366220.2 2147176.4 1164957 1667441.6 581452.4 0 716892.5 1563646.2 1474139.2 1488960.4 685358 2351586.8 1485337.8 2042148.4 1337032.4 1629762.8 1343835.9 1723411.8 2850829.6 2342313.1 2086712 2207932.3 2737013.9 0 2490173.5 2195119.8 2221997.5 1876189.2 2279578.8 2346805 1112980 1706510.5 0 2851531 2783084.2 1540241.6 3193179.1 2804882.7 2308906.2 2549956.6 2008566.8 1575229.2 2585359.1 1396260.7 2524982 0 2317427.2 0 1806706.3 2482422.7 0 1219623.9 1449431 1390353.8 902436.3 1041017.5 2627851.8 2054674.1 1781049 1949029.4 0 1966543.7 1434660.1 0 0 0 2085292.1 2510288.2 1815252.4 1710322.7 1564338.6 1609534 1434895.5 2172035.1 1302122.7 2315380.9 0 556686.7 1338217 1389664.7 2111471.2 1802122.7 3154189.2 2860327.4 2576668.1 0 0 2098381.3 1523206.7 1782418.7 2380094.3 2840810 2818401.1 0 0 0 0 2887102.4 2966209.8 2925178.7 1010604.6 1348760.6 2076542.5 2105758.7 947553.8 1139879.6 2158123.7 2221588.4 1850201 1760973 1745561.7 1711990.1 2286194.2 2463927.9 2040565.4 3051761.7 2720659.8 2518969 2147614.1 3010405.7 1646666.6 2314484.9 0 1424829.2 1769904.9 2345837 1102510.4 453381.3 1689022.3 2046822.4 0 1793292.3 2773526.3 1820918.7 2386715.1 2486204.5 0 2605071.2 2380217.4 0 0 2262898.1 1723172.3 450636.9 3525327.2 2254334.3 0 2245827.8 1447272.4 1261228.4 2093218.8 195.1017_141.4 C17497;C20342 Zingerone;Zingiberone;Vanillylacetone;0-Paradol;Isobutylparaben;Isobutyl parahydroxybenzoate M+H;M+H Multiple InChIKey=OJYLAHXKWMRDGS-UHFFFAOYSA-N;NA 195.1017 141.4 3;3 195.1129_32.4 5244759.3 5415895.7 7297522.7 3332131.1 970273.7 4602158.9 5693775 10034948.8 3624575.9 7052628.3 3798699 18444892.3 16806674.9 6688661.1 10346669.9 1983430.2 3190672.1 2036181.5 3454094.6 6597093.1 4355352.5 4763590.1 3927353 4337904.3 3305755.8 4133944.7 3775795.9 2336910.6 3866523.5 4193400.3 4306354.7 15311313.3 4751878.2 3515796.9 4129009.9 2259455.5 5337155 3163625.4 3344896.6 13515261.8 2847578.4 14349504.2 14863389.6 3873968.3 10935188.3 5016504.2 2023781.6 3243122.6 4094964.8 4347336.8 4465127.8 2597010.8 5985395.1 7213020.2 7213639.2 5897272 7323648.2 7490610.9 1903264.5 8741314.6 3783785.8 3340299 4245424.6 6363214.5 4338055.8 7692323.2 6910018.3 6504743 3307534.2 5449145.9 4223425.3 2810978.9 2271198.4 1949228.2 8243344.4 6213452.6 2429087.3 3917896.1 6096834.4 5916033.4 6538960.7 5007013 1126136.5 1811449.3 4760299.2 6727479.4 5058445.5 4449630.2 7262400.4 2323775.6 17796500.4 7715624.9 24279256.5 193862.3 2599941.8 4981562.7 3097972.6 4207064.9 6218405.4 9171739 2795487.9 3404875.5 3465334.8 5336439.3 4063420.3 4893329.4 2962415.3 5805183.5 1486517.9 5212385.5 2750954.2 3552621.2 5976759.9 5864995.3 18943972.5 4183035.3 9588587.6 2165935.6 5591428.7 15469733.8 1170966.5 2532051.5 7512661.8 6808677.5 16733740 11561734.5 4667144.7 3760921.4 10046999.8 5010223 5998779.9 7728547.4 7613367.9 11635818.7 4304721.3 5066219.2 3463916.3 0 5011435.7 2518348.3 3405038.2 5872087.7 1953220.9 5962256.5 3065192.7 4401322 7358536.8 4104338.9 6171615.3 2800116.2 3412642.6 2944905.7 4005241.5 3967625.3 3284813.9 694905.4 2032052 5524438 5127719.7 2831188.7 7805680.7 3614107.7 7286766.4 4648260 10772391.3 5244983.8 4000073.8 2925134 10487114.2 1099115.8 2892197.2 3051613.7 5338719.2 4782341.4 3299320.7 14318890.2 12083402.1 6231564.7 3562234 15842093.7 16432063.2 5603163 3189832.9 13916620.5 4635367.4 10446287.3 3643759.9 7252277.7 2503949.5 982271.7 4015609.4 10956172.6 12137113.9 10422104.5 2992759.8 14019323.5 3282367.6 2623628.8 4231589.6 6232813.8 4544596.9 3902662.6 4011857.5 5128790.3 8099789.5 7390699.1 2843925.7 5658659.4 4200183.5 4055269.9 4977469.5 4390181.6 3209256 3083529.7 5715504.8 9103519.4 4670131 4294975.3 3736630.6 13354763.1 5447263.8 3825140.3 7553699.8 5544286.6 5480624.2 22909693.9 4047826.9 4325531.8 4577944.6 5299120.5 4286391.3 7827122.8 3685649.2 5112101.2 1503777.6 8416233.7 4392181.2 24525409.6 4681997 3118348.5 10674952.9 3529029.3 4007411.3 4111458.5 4239416.8 4374595 5908774.4 195.1129_32.4 C01297;C17964 6-Hydroxypseudooxynicotine;1-(6-Hydroxypyridin-3-yl)-4-(methylamino)butan-1-one;Pilocarpidine M+H;M+H Multiple NA;NA 195.1129 32.4 3;3 195.1187_20.5 603027.6 0 232401.1 700191.9 565235.5 1473894.3 1147691.8 656840.1 1719925.9 3125103.4 1045976.9 902564.3 423195.8 2340562 1547036.1 998970.5 572935.6 109426.1 2346614.7 1034122 975511.2 973224.2 0 1409196.7 354838.2 0 0 228853.7 183595.2 936705.9 767603.2 0 524599.9 391883.6 745291 0 0 505273.3 741394.1 0 502941.1 0 346927.2 396575.5 0 153260.8 96946.7 439804.8 0 0 0 438881.4 258247.1 253163.3 419870.6 835049.3 556869.9 726207.3 518882.7 461961.6 592383.6 388483.6 909388.1 900055.7 485976.9 640944.4 900759.5 513583.6 559304.8 0 662828.8 679343.2 703696.2 424189.4 238205.2 118136.9 169087.8 276854.9 386360.3 372670.9 430780.2 495342.6 322453.8 216641.1 328335.1 212933 0 318137.8 285543.2 295935.1 194920.6 286238.7 144900.8 156517.7 130751.5 86143.3 144029.5 51262.2 16719.8 4788386.3 313185.2 284911.2 280185.7 0 332257.3 327436.7 341604.3 348848.8 377781.3 281690.8 317813.2 339604 338586.7 335629.5 6575032.6 325445.5 345195.3 266240.1 333632.4 321697.5 243695.5 299388.9 313382.2 318226 282021.6 2061089 296274.9 279845.1 0 300485.7 312308.3 266878.7 297774.7 267059.4 275105.2 284145 267699.7 280403 261878.5 293849 310661.5 292463.3 236727.4 287212.1 0 1637910.6 0 0 0 0 0 0 0 452034.5 0 346695.9 320200.5 0 0 351971.1 397460.2 440414.5 0 288819.1 0 614845.9 0 0 0 282376 327174.2 489519.9 324620.6 0 0 0 0 0 0 0 0 0 0 0 0 0 308215.6 0 0 0 0 0 240126.6 0 283481.8 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 0 195.1187_20.5 C01670;C09387;C09406;C09658;C14258;C14666;C14675;C15134;C15284;C15372;C16943;C16960;C16988;C17885;C17913;C18325;C18727 Bz-Arg-OEt;Dehydrocostus lactone;Eremanthin;Dehydromyodesmone;4-Cumylphenol;p-Cumylphenol;2-Phenyl-2-(4-hydroxyphenyl)propane;1-(4-Methoxyphenyl)-2-phenylethane;1-Methoxy-4-(2-phenylethyl)benzene;4-Methoxydibenzyl;11beta21-Dihydroxypregn-4-ene-320-dione 21-acetate;Corticosterone 21-acetate;3-(1234-Tetrahydro-6-hydroxy-2-naphthyl)cyclopentanone;6beta17beta-Dihydroxyandrost-4-en-3-one diacetate;6beta-Hydroxytestosterone diacetate;11alpha17beta-Dihydroxyandrost-4-en-3-one diacetate;11alpha-Hydroxytestosterone diacetate;Curzerenone;Furanodienone;Linderenol;Linderene;Atractylenolide I;Isodehydrocostus lactone;Feruloylagmatine;Fenazaquin M+2ACN+2H;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-H2O;M+H-H2O;M+2H;M+H-2H2O;M+2H;M+2H;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+2ACN+2H;M+2ACN+2H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=ZVMJXSJCBLRAPD-UHFFFAOYNA-N;InChIKey=XVOHELPNOXGRBQ-IKVLVDHLSA-N;NA;NA;NA;InChIKey=UBMDAKWARMURDL-FNORWQNLSA-N;NA 195.1187 20.5 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 195.1228_170.2 7197806.5 3141447.9 1637128.2 2150094.1 3366652.7 4029807.4 2950725.1 4188644.2 7507748.3 3688888.2 5842227 4348247.9 6612769.7 3750425.5 0 6341698.9 706081.8 7344633.9 5135267.9 4062973.8 4386303.4 1284998.5 5803146.1 6079432.1 2782681.3 8337473 6308786.7 2884850.7 5718120.3 2895472.9 0 1305931.3 3610713.6 5315084.2 2128102 7367663.5 7068954.8 7098845.3 7135429.8 5677854.2 5657502.2 5936601.8 5073341.3 5083724.2 2524345.9 0 3397092 7422251.3 1111863.3 5660384.3 3794510.4 3514111.8 4702701.7 3432480.9 5080712.6 4618576.3 3794132.5 5342303.8 3606186.2 5724350 3118447.3 0 3455258.2 3194214 2928248.5 0 4762491.2 2432513.8 2207461.6 3238410.3 5298388.7 7162445.7 9580720.3 7383346.5 5506900 7249604.7 6427519.4 3381011.4 5217897.3 4562104.5 7903459.9 4882935.7 904718.1 2352617.4 963911.3 5136853.3 6198156.1 6390533.6 881453.1 1826344.8 7181955.2 6388350.8 3412757.5 1978161.9 5914128.8 5770178.9 3825740.4 7108617.1 9782010.5 0 11251074.3 6368846.3 4650442.8 7492721 11662428.5 10621555.6 5733277.5 6695882.3 3156212.4 5377144.2 3974266.2 3998898.3 5681820.4 2539172.6 0 4285472.2 4150416.9 5455155.4 1184035.3 5105761.8 4138655.2 4538518.7 4320718.3 0 2756818.1 5131131.7 3485005.1 4906899.9 4839696 3362438.1 4035505.8 3343120.9 2884341.7 3410720.7 3634829.3 4076793.8 1809812.5 4890843.6 3061927.8 3219409 5067643.1 2495092.4 2924362.1 3715956.1 3436840.9 3444112.5 4002918.1 4188373 0 1818564.7 3881105.3 1445274.6 2300090.7 6133873 4008543.3 8788824 716425.3 3276719.1 5552898 3893950.7 5857297.8 4432117.7 7525521.2 6998138.4 3854666.8 3136145.5 7004255.2 3972218.2 1355585.6 3837635.6 5308080.2 4528801.8 4442563.9 2058025.6 5829411.3 3372843.2 3904954.7 3981787.1 6198282.5 2969299.1 5884654.4 6723521.8 4361325.5 7127410.8 4563709.3 3375523.1 7045377.2 6368645.9 5454443.1 2362851.4 1554123.8 6951905.6 8867870.8 3913116.6 2233315.3 4353523 4491568.4 2287389.4 6382156.5 2818732.2 5205204.2 5767530 2558790.7 3108430.4 3912046.4 4130106.7 850237.1 2830799.1 4692226.1 1135438.8 5223853.7 4193370 3126753.2 5425121.8 4774209.2 4645208.6 0 831019.8 4519867.1 1991501.4 6320412.1 0 7149634 9367192.5 3356403.9 5285215.3 4170862.4 4084466.8 6752484.6 7496811.3 5296324 5810852.7 3726887.2 5056308.1 4397844.6 3853935 894680.8 5744478.6 4790713.4 7795411.9 5265496.7 3326219.1 9300781 7391401.5 7155337.3 6572897.6 8264514.1 195.1228_170.2 C00436;C02131;C05135;C16399;C16452;C17146 N-Carbamoylputrescine;Acetylagmatine;4-(beta-Acetylaminoethyl)imidazole;N-Acetylhistamine;24-Diamino-6-hydroxylaminotoluene;N-Nitrosonornicotine;NNN;4-Guanidino-1-butanol M+ACN+Na;M+Na;M+ACN+H;M+ACN+H;M+NH4;M+ACN+Na Multiple InChIKey=YANFYYGANIYHGI-UHFFFAOYSA-N;NA;InChIKey=XJWPISBUKWZALE-UHFFFAOYSA-N;NA;InChIKey=XKABJYQDMJTNGQ-UHFFFAOYSA-N;NA 195.1228 170.2 4;4;4;4;4;4 195.1228_285.2 3795262.4 5550913.7 5376955.9 3810488.8 2559194.4 4250645.1 2937736.1 6978048.3 2173720.7 3627423.3 6455304.4 7105984.3 2720529.2 4294448.9 0 3320963.8 2733667 4321240.7 2104995.9 3744438 2436851.2 4531321.6 1183310.1 1689535.7 6157116.9 847128.3 3801688.8 2378709.8 1877888 1106455.5 0 2713178.3 0 3522517.2 5441549.4 248885.8 3243978.9 7739998.3 2058854.6 5173874 1484473.7 2422027.9 5457289.8 0 6884210.8 0 569479.4 4342521.7 3615035.2 3929464.5 1634723.6 2922323 1606509.8 1913132 969369.2 3154694.5 1075298.3 920740.3 5287871.8 2470984.5 2557980.9 770343.4 1138847.4 1207064.9 3795942.4 2640392.8 2435718.1 1882605.8 0 1801748.1 3636722.9 5011691 10257028.9 2829969.1 3008423.8 1395836.7 4275595.2 5120068.8 5848281.9 5656112.6 2684602.2 2424940.7 7694150 5162645.9 2162220.4 5189737.4 4302809.2 1239502.8 1797611.4 2846894.5 3865011.9 4184386 3770819.3 2704585.7 3706128.1 6435501.6 5900833.5 7303894.1 5160054.8 4724031.7 7856349 2861135.2 5210988.1 4967630 5763099.3 7685241.7 7195994.1 6445672.4 4551320 4255339.7 4052738.7 6798744.2 2271872.1 2005918.3 0 598794.9 2301473.1 495674.9 1772468.6 4466843.4 4102207.3 2888499.6 2370068.1 2392252.3 869672.6 1878332.2 2257282.7 4086748.7 2245225.7 687616.1 3301255.4 3525136.2 4774747.9 525615.1 2971023 3251801.1 3111594.1 0 250626.1 3030465.2 3101090.3 2401205.5 2893320.6 1908114.4 4413213.1 3040710.9 2261863.9 3330670.9 7599703.6 971145.9 3108172.1 1503325.4 2259806.9 2116915.3 680251.2 3722742.5 4719112.7 1260648.7 4722037.5 1606474.4 2010460.1 1565222.9 1135926.8 6164049.2 1753425.7 2673390.4 2460249.9 1673684 2844015.9 2307158.4 8574855.1 2494147.8 4418593 2718849.4 516919.9 6073770.7 1552996.5 6437730.9 4137545.6 3793775.7 2068344.2 3287898.2 5209853.2 3636643.5 4978904.2 2220254.9 5692733.5 3916536 5552126.2 5395456.4 2388567.6 3580050.9 3813966.4 2661647.5 6882285 7502712.9 2682038.6 3753254.6 4566910 2316031.6 2635168.1 2735165.7 2665545.8 2095752.7 2941947.7 2110624.9 4668122.5 705762.9 4654032 0 4838251.8 1133189.7 1374208.6 3971240.4 4038448.7 505262.5 751048 3100129.7 2250007.6 3836144.8 4128257.5 1714158.5 4507596.5 4548310.5 3262803.4 1049385.1 10642848.8 7112532.5 3785643.1 1977073 1317462.3 5032805.2 3930902.5 3503677.9 5496439.2 3815542.9 5971957.8 4651003.4 7002607.7 4459153.5 3121887.4 5753106.7 2896155.5 4186412.7 7290884.8 2101486.5 5960988.6 195.1228_285.2 C00436;C02131;C05135;C16399;C16452;C17146 N-Carbamoylputrescine;Acetylagmatine;4-(beta-Acetylaminoethyl)imidazole;N-Acetylhistamine;24-Diamino-6-hydroxylaminotoluene;N-Nitrosonornicotine;NNN;4-Guanidino-1-butanol M+ACN+Na;M+Na;M+ACN+H;M+ACN+H;M+NH4;M+ACN+Na Multiple InChIKey=YANFYYGANIYHGI-UHFFFAOYSA-N;NA;InChIKey=XJWPISBUKWZALE-UHFFFAOYSA-N;NA;InChIKey=XKABJYQDMJTNGQ-UHFFFAOYSA-N;NA 195.1228 285.2 4;4;4;4;4;4 195.1229_23.8 14598683.3 16880781 8537614.6 3820512.1 3087693.9 2277948.5 4977187.4 1018903.7 6932294.5 7574087.8 2610952.3 5342227.4 3986839.9 1480440 5956671.3 2414228 3406816.1 2122714.4 4600567 3988135.7 4498100.1 1801531.5 6633992.4 4284532.4 5287277 10728170.2 6402119.2 5059194 6565139.1 5725244.3 7356216.6 3520259.2 5066085.9 7483635.9 2340049.8 3945871.8 6701410.4 6512678.7 8971521.6 7537883.1 4784094.7 4116521.2 3831990.2 6893791.8 3953739.1 5988856.7 5976034.7 4617514.9 6116308.9 9765017.4 27126093.4 12012502.6 3588691.2 6147137.4 4745058.3 1740927 11085614.8 13007110.1 617448.7 5226613.2 5785994.6 9725899.6 4947777.1 3911164.7 6696907.3 2381618.8 0 3882371.4 2464499.4 8802846.1 6643557 5953797.6 3161761.9 5782029.1 8814743 6294726.2 9229233.8 5577005.5 3861355.5 4751568.5 3502897.2 1158059.4 1751985.6 2733236.6 3212853.7 2815678.5 7200459 8258523 2635843.5 5461565 9557628.8 6248869.9 9601497.5 4789757.9 8115612.5 6025757 6429669.2 5954591.8 6287498.5 22037389.3 8400685.9 5367105.9 4539532.2 4643588.4 6147332.8 6568273.8 4954101.4 7737936.9 4176855.4 6589639.5 5772389.9 6016456.1 6491759.9 6629080.3 4888952.1 7966340.5 6221589.9 5912298 5906388.9 5797721.8 5509754.8 6746326.1 5468477.1 5161829.7 6045123.3 6418452.1 3931678.5 5578111.8 6800953.8 4856928.7 7230903.8 5556849.9 4023091.8 5634052.1 5424537.9 37111209.2 5269785.8 4042159.7 5053656.6 4312286.1 4706021.3 7371156 8701881.6 4574626.1 4866949.5 4915214.6 5408551.9 4311475.5 11064795 11664716.3 3312080.9 2503837.1 8087914.2 5669520.1 4064146 2970004.4 2050452.2 5300573 4965381.1 5321552.9 4047093.6 1825655.1 4069926.8 5224849 3687112.8 2705335.2 4240069.7 3430996.6 6302640 3652998.4 4385568.1 4434155.6 10046090.8 8916896.1 7601609.9 4096584.5 6902746.6 3639810.3 4240319.6 8950761.7 7178318 8156162.3 4778366.9 7373487.9 7009824.6 4733030.9 4182611.8 4832291.4 5299898.1 7825608.7 6417898.4 6065240.7 10128432.9 4704376.2 3907826.4 4069449.6 7454102.2 3031868.5 28630573.3 20065131.7 7034428.2 5379113.2 2690559.6 308779.4 4262831.8 8424166.4 3449946.4 6553320.1 6470428.5 11442571.2 8833388.8 3910501.1 345553.6 4653621.4 5769833.2 6091881.9 3084699.4 3072115.4 15406923.5 5529626.9 5939341.1 3733249.7 3383487.2 6394176.3 5523038.7 5022694.2 5026274.1 6859813.4 6746512.1 7007806.9 5351418.3 5396152.7 12284634.5 7226547.6 727843.3 5658664.1 4489296.5 4965621.6 3608162.4 4901089 4204527 152578 5656407.3 6798220.3 5215565.1 21624918.5 8316869.7 195.1229_23.8 C00436;C02131;C05135;C16399;C16452;C17146 N-Carbamoylputrescine;Acetylagmatine;4-(beta-Acetylaminoethyl)imidazole;N-Acetylhistamine;24-Diamino-6-hydroxylaminotoluene;N-Nitrosonornicotine;NNN;4-Guanidino-1-butanol M+ACN+Na;M+Na;M+ACN+H;M+ACN+H;M+NH4;M+ACN+Na Multiple InChIKey=YANFYYGANIYHGI-UHFFFAOYSA-N;NA;InChIKey=XJWPISBUKWZALE-UHFFFAOYSA-N;NA;InChIKey=XKABJYQDMJTNGQ-UHFFFAOYSA-N;NA 195.1229 23.8 4;4;4;4;4;4 195.138_26.5 2748256.2 4506416.8 1863330.8 4558394.1 3254707.3 6020066.3 4617397.9 5403341.7 5267267.1 9015571.7 11210250.9 3709064.6 2735510.7 1438300.3 3142330.3 3206637.3 2911200 3897247.8 5389607.9 4065000.5 4378505.3 4255714.6 4017539.1 4161697.1 3973942 3626291.3 2420402.5 11171496.2 4705844.1 10199441 2831319.7 4793552.9 7161268.8 3776607.8 2241292.1 5178892 5201390 3353480.7 3406262.8 3917281.2 3916503.8 3769433.1 4112246.3 3997483.9 6871853 6088868.1 3392409.4 3800903.7 1985185.3 1805452.3 5513692.3 7081479.1 1274959.9 679152 4886413.7 4828029 1723287.3 3384788.3 3871228.9 5429532.3 3086775.7 6786781.1 4775230.6 4659291.3 2479806.5 5819279 6281050.3 3757116.6 5267733.5 5075802.9 7558781.3 2911390.5 4055469.9 3519665.1 2906319.5 1296052 1730392.2 5175587.7 3971165.4 6085592 4843908 4962797 2057161 3571438.6 9651922.3 5683144.6 8761570.2 3422298.3 5689635 5127849.4 3165052.1 5062476 3236491.6 2415430 2795758.8 4557320.9 7654533.4 822236.6 2070488.7 6359538.2 5051434.7 3083643 878314.4 4134763.4 4885276.5 4878007.6 5557522 2043202 6027175.9 4849234.7 2931159.7 5282744.7 3658559.2 3372487.1 10724701.9 3078442.5 7546968.1 5210038.7 2890018 7129479.9 3732814 8335981.5 4353842.2 2228814.5 4082472.5 4559577.5 1353166.3 2868117.7 5410847.6 3229274.1 2037858.8 8556264.5 4322187.1 5209027.4 2510169.5 5262134.2 3559543.8 717117.4 7498619.4 6152664.9 4059072.8 4069122.4 3964557.9 2883590.7 4914024.5 4187074 1577708.7 2332154.8 7698889.4 6670539.2 1443010.9 1406080 5794934.4 2788530.3 3369546.4 2686101.6 3074853.5 4635435.1 4206866 3731866.6 4204349.5 4686385.3 3781130 5346640.9 4465765.5 3703363.5 6955541.1 8418382.6 10068128.2 3425073.1 3961015.9 2315257 3336822.2 5448015 2371074.5 3837232.5 4938451.6 1786148.8 4006375.2 3701449.6 11749292.7 3231217 7570752.6 2714363.4 6575644.2 5702274 5165025 3049665.1 2485927.6 3928383.1 3652447 3957282.2 5822607.3 6099441 5379668.9 3089215.9 2189830.9 1230151.3 6180983.4 5217708.9 2651404 3061501.3 5687150.4 11259034.9 4427188.3 5820354.1 4823730.9 3415892.8 4057432.5 5568714.3 4084811.5 5039004.2 6685816.3 4226507.1 3816401.7 3892670.1 6249917.6 3450477 3377889.8 4997692.7 4088158.4 4838116.5 767767.2 2594344 11094185.1 3678240.6 6572364.6 4674493.7 3374901.8 7261168.2 3799770.6 7266962 2912614.9 3957103.4 934651.2 3133808.2 5665892.9 4081195.3 5735565 3928402.4 2835079.7 4205941.7 3402647.8 1050284.9 564088.9 6015171 2753219.2 195.138_26.5 C14305;C16937;C17002 4-Hexyloxyphenol;Cnidilide;Neocnidilide M+H;M+H;M+H Multiple NA;NA;InChIKey=UPJFTVFLSIQQAV-UHFFFAOYNA-N 195.138 26.5 3;3;3 195.1744_224.6 1431635 1397286.1 1406996 1809721.2 892790.5 1558614 843870.5 1061467.8 1006966.6 1075493.5 1010805.9 246334.1 913563.4 801631.5 947891.7 599651.4 578680 548855 921400.3 721341.1 1240686.1 496258.3 1016908.3 912510.9 726599.3 1031137.9 620808.1 518108.5 668106.9 1392937.9 989997.6 1457213.2 773586.4 1035107.7 715482.8 785445.8 773189.5 858723.1 1201183.3 861506.4 532327.3 728695.1 937998.4 837078.1 1114423 610212 735885.9 726710.1 799101.2 677818.2 0 887552 911324.4 1476519.9 759391.9 988173.3 1003708.9 1329687.8 456828.8 610044.3 901306.6 572108.2 882285 1009566.1 875594 276523 859726.2 872030.4 766803.9 845034.5 926328.8 887963.3 1296802.5 1508122.9 1221509.2 674487.8 1335463.3 1527126.4 1066848.4 739651.9 979332.2 819901.3 507751.5 793620.3 1219298 690162.9 893686.4 310303.1 319339.7 950328.2 1253074.6 534113.8 989474 777905 861031.7 888995.1 581842.7 1159898.2 513213.6 0 1422720.5 1605963.9 787107.5 722233.9 540590.7 487626.3 1629588 1276546.2 716036.3 776920.8 715739 1059074.6 1244581.3 1054447.2 1424792 411721 764458.1 788952.3 809520.9 641991.5 923080.1 641267.2 988482.8 982728.4 900776.2 656417.3 911670.3 562006.7 727733.4 625746 609494.7 671277 931166.8 1093998.1 907798.4 1058838.6 790369.7 441271.1 918405.6 813850.2 1255453.4 846884.3 609494.3 945627.7 1021976.6 682363.6 875951.5 204924.2 0 1296355.6 1605142 922413.9 851516.9 702846 515160.5 923074 668207.6 777938.4 420388.9 935837.1 703402.3 810955.6 1081340 1082052.1 855902.3 777612.2 625518.2 639391.2 470321.7 872708.5 1231008.3 765796.4 1613987.7 680477.6 1219549.5 735979.5 1202580.9 1116269.8 1186848.8 823236 720315.7 1189794.3 547664.5 823166.6 790384.2 982290.5 1008282 436794.1 792564.4 275727.5 494510.1 794819.4 1337149.8 424843.3 1253708.6 950272.6 793366.3 1303510 975985.8 1219318.8 726109.4 1098459.4 663408.9 1334220.4 989908.8 0 1829093.4 566029.7 464684.5 828694.7 1016964.7 886088 1490721.9 1490017.6 869417.5 889194.5 1044297.9 857949.1 1108662.5 1310111.3 655921.9 820955.8 950981.9 777231.1 395206.3 772803.3 1009469.3 877460 1034458.9 722362.7 631741.4 1005244.5 533443.6 888280.5 288374.7 681512.1 578263.2 478160.1 600365.8 877569.1 712152.5 457750.4 617549.2 928281.7 741316.3 950147.1 1280395.8 195.1744_224.6 C03527 Oxidized Latia luciferin M+H Unique InChIKey=QJJDNZGPQDGNDX-UHFFFAOYSA-N 195.1744 224.6 3 195.1745_17.8 741955.9 333313.6 393310.2 365528.9 426580.2 358363.4 460213.7 401604 256081.5 296622.6 306636.2 338786.2 315371.4 215450.1 277925.1 341282.1 93504.1 276368.3 302416.4 269145.7 345289.5 336670.6 284208.4 304049.5 283570.2 234608.2 135834.7 272562.9 274587.7 540612.9 268402.2 321125.7 372590.3 347284.5 240567.6 315080.2 427857.5 416453 546601.6 556061.9 500193.5 372199.7 502678.9 417469.7 342658.9 153699.9 186098.3 304159.1 211334.7 259659.2 0 304166.2 191931.5 84051.1 347544.9 484763.2 365230.4 275057.2 326198.9 335947.3 427520 302954.9 314756.4 286457.9 367770.1 386823.7 445020.5 276535.9 453496.3 288807.8 472539 388947.9 369564.6 387252.8 272009.7 439762.5 260318.8 446191.1 482942.7 238602.9 239970.9 408399.7 267860.5 316645.2 417553.5 403470.4 226283.8 300091.8 520683.1 225555.9 242899.1 162996.1 307610.2 294136.8 396974 285594.8 423054.5 175111.8 69488.5 0 314512.1 189797.2 199707.6 358201.9 349729.7 343511.4 387216 349833.5 315148.8 362348.2 269201.4 300357.7 383030.7 386597.9 299189.1 332842.7 304239.7 256523.2 378633.8 404478.3 306691.7 227986.9 358927.9 203517.9 323333.1 990179.2 251934.9 283916.3 273480.7 396922.2 324097.8 338489.1 241777.3 292497.6 302889.9 379436.2 282687 287115.1 295117.3 281950 279119.2 305361.4 412184.5 282650.5 385899.2 409874.7 138758.3 149572.5 0 216301.2 212665.2 169712.6 233375.7 225415.3 285895.8 271012.8 363817.2 282081.9 227969.7 268575.3 598900.6 310094.4 293239.4 293823.1 252020.9 217964.9 328743.9 232750.4 771067.4 303516 379241.2 352973.7 282690.8 272620.2 179610.6 409639.5 320644.7 312126.5 305624.1 545317.3 714683.8 368908.7 351268.6 226587.2 353076.1 386642.1 412880.2 296920.5 350747.1 333186.6 508887.3 301855.3 333111.9 488758.7 321506.4 341743.2 255731.6 277420.5 279793.6 758236.7 252682 108201.6 245506.6 313763.2 191234.7 0 308084.1 404274.1 316819.5 292380.8 413074.4 475992.9 314921.7 448861.6 355144.6 510074.2 276583.9 306861.3 591316.3 351165.1 383805.5 285633.7 512772.3 104001.6 344885.4 393185.3 293374.4 308902.5 366211.5 162795.7 252182 279668.8 146546.9 327309.4 235435 273924.1 359696.9 315139.4 343268.9 433789 313157.2 326512.3 378142 222583.4 310880 324731.9 371339.4 195.1745_17.8 C03527 Oxidized Latia luciferin M+H Unique InChIKey=QJJDNZGPQDGNDX-UHFFFAOYSA-N 195.1745 17.8 3 195.5256_298.2 6955745.7 2162020 2972385 3333289.6 2276827.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2215452.2 3447164.9 2576670 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3073064.9 5905229.2 8058440.1 8407832.7 1626782.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4688942.1 6714787.7 1318029.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1164362.8 2170667.5 5795344.3 6549365 5437722.1 5282591.4 1549125 1266336.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1409855.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4557799 7646977.4 9844786 7483521.1 7452344.1 1147355.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4056271.8 725869.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1622226.9 1794673.5 3471393 5321874.7 5443837.8 5986244.3 1806112.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4135870.8 7726976.9 1005856.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 676727.7 500294.5 0 195.5256_298.2 - - - - - 195.5256 298.2 4 195.9039_54.6 2261697.4 5972797.6 2567070.2 5811169.7 1504564 3776542.8 2397048.4 5940056.4 3175097 3414181.3 1667173.9 1608693.4 2388386 3564772.5 5424540.7 4088864.1 2385258.3 5249642.2 4341682.6 1550067.2 3699304.9 1697964.1 6070786.2 3112062.6 1615650.7 3074552.5 1264180.3 2541378.4 7116986.6 2154955 2675181.6 2648291.4 2735229.2 2884850.9 1548649.9 2290420.3 2817787.3 1375272.5 3023544.5 1638743.9 2628721.1 2675409.4 3741777.4 1748240.9 4232064.9 5644723.1 7970958 10315640.1 12333833.6 3503928.9 6672058.6 655270.8 8093075.9 2647155.7 6285225.6 6523201.3 2714258.1 2768930.4 5500487 925828.2 3143146.4 3150841.6 5490751.4 5155656.9 5547313.2 2515894.9 3267791.1 3219830.4 1436613 1982842.5 7222552 9459446 3345026.9 919594.6 2353535.4 2924521.1 7137640.9 3264241.1 6382526.6 5470009 1580092.9 5491921.5 802043.9 3937937.5 4113557.8 3024911.9 4057708.7 1517398.8 5752929.5 2665055.6 3643415.8 9325719.1 837533.4 2976800.7 838013.1 2221716.8 3195345.5 1012926.7 1664552.6 1243368.3 2796435.2 4480733.3 5396335.6 2998369.3 3559567.3 4155890.1 2340492.7 1876266.5 3174325.8 14098779.3 3570018.5 1535380 5855500.7 2766924.1 5682698.8 1731154.8 1843692.8 3208690.8 1803580.6 5477115.4 2838209.6 2059919.6 1409918 1565775.4 1207644.1 3217281.6 6910327 3029829.2 3924160.3 1716328.4 3346272.7 3091494.8 4135964.2 1984961.3 1862125.6 4356690.8 4554398.5 0 4035405.2 4829717.1 4086861.1 1966438.8 3972356.1 8081284.3 2675812.2 7965840.2 3973306.3 1225826 738691.7 656470.2 1659330.6 1104027.1 1987989.8 4922772.3 986575.1 2208281.6 1764002.2 5491315.5 3325129 3474762.2 2867233 3186874.1 4908764.1 4200601.9 6477408 4601900.1 3924232.4 2528694.5 1466180.6 1101997.1 5168734.6 4097241.3 3563264.9 883900.1 7502748.4 3996156.8 1747220 4529656.3 2448571 3853717 3587157 1686164.6 5130356.3 1465838.8 2009010.5 12225301 4148638.5 6261990.9 2825500.5 3595840.5 1580317.6 5236390.7 8599439.9 1228027.7 2940073.4 3692788.8 8284435.7 7795690.7 3180380.5 7353075 1224405.4 6263628.7 6457732.8 2891905.8 3571554.3 1974350.8 3316130.4 6995443.5 1959191.9 4588108.5 2043004.9 1492593.1 2467874.7 4742784.7 3759747.7 1918122 1569462.5 3306115 7223908.9 7553452.2 1776582.1 12094429.7 3133912.5 4022012.6 1893291.7 2404304.5 4794778.1 6820397.7 4585775.9 1672172.5 1557353.9 2529482.1 4509991.3 7649567 0 2205044.2 2972080 1624591.8 2431660.8 1734060.8 4802880.6 1806635.4 2886317.3 1268133.5 5874074.2 1263224 1646509.7 195.9039_54.6 - - - - - 195.9039 54.6 4 195.9935_137.1 4103316.8 3997683.4 3917039.7 2779423 4029778.4 0 0 4593204.6 4083641.4 3934147.6 3039883.9 3105386.4 5598807.3 4891814.5 3770829.4 3792391.9 1657766.8 3024245.9 3337806.7 0 5218178.9 2019243.7 2741582.7 4159823.1 3354781.3 4600180.8 1939651.5 4370319.5 2536015.7 2869328.3 2513564 2587276.3 3029119.5 2686038.3 2514396.7 2854200.6 2834017.1 2872043.8 3086105.7 2616060.8 2959448.2 3607025.5 3058387.2 3836943.8 2946272.4 2409962.3 2020177 1949998.5 1652169.5 1738908.4 1540096.3 2540973.3 0 3747852.2 3676580.1 5621759.8 3273223.4 3295478.4 3016173.4 3458473.6 3456980.8 2975796.6 3631036.9 2243666.5 3990356.2 0 3101756.7 0 2437607.4 3095499.4 3634443.8 0 5432721.8 4121015.1 4231128 0 2895184 3323796.3 5172490.6 3011030.3 3685608.1 2937747.8 4487663.8 2163142.2 2994998.7 2542260.1 2009394.3 2417361.8 2706888 2126695.5 3533438.1 3232384.3 4514738.5 3126324.6 2978606.6 0 3340818.6 1562712.1 1514404.4 943198.4 1208359.2 3061699.1 0 3733780.9 2682497.1 3345274.8 2339831.1 3046039.8 3645712.2 2846635.7 4949958.1 3383301.5 2825267.7 3070962.9 3513432.4 3214265.7 4844636.9 2920441 4436249.7 3321079.5 2718580.7 3876275.8 1761561.2 2454462.6 2761996.8 2609134.8 2879488.5 3177372.2 3201535.8 1779214.9 3072657.4 2125942.9 2849607.8 3531596.4 3203531.8 2913297.3 3303256.6 7507966.7 3454025.8 2523409.4 2977642.1 2638370.8 3200236.8 3777987.8 2702121.6 3227581.1 1725807.7 1659922.7 0 1352202.8 1568514.8 0 4424955 1329544.7 5311163.9 3154582.7 3478427.4 3966280.9 4049196.8 3863771 3608490.8 4488968.2 4345259.6 3851094.7 1263890 3379208.8 2128078.7 3682097.6 3348584.1 2490773.8 3065478.4 3907223.1 0 4182371.6 1075575.9 3750715.6 2965161.3 2874148.7 2925211.6 2978244.1 2795034.7 3504295 2546739.9 3131548 3397725.2 3902360.3 2520505 2896781.6 3141145.8 1975872.2 2430180.5 3349319.6 2353486.3 2929224.7 2164383 2433062.2 1581127.6 2327920.6 3230945.6 2710112.7 2301027.1 3087585.2 2584450.9 1942561.1 2591256.6 2645815.8 2305355.3 2416590.4 3764133.6 3719343.6 1875481.6 2849234.2 4783244.2 3546364.3 4548600.4 3211534 3044907.5 3182625.1 1596534.1 2549282.1 3242661.8 3496328.8 2278746.6 1113934 3429703.9 1214539.5 3285640 3330419.7 3639149.8 2248416.6 2352935.1 2854775.9 2067822.7 4188784.9 6354121.9 3125910.7 3561665.8 2298297.5 2816180.3 3225789.4 2497195.1 4313606.4 3145938.9 3417784.7 3286217.4 2769853.3 2868245 195.9935_137.1 C02933;C06600;C07094;C07097 35-Dichlorocatechol;25-Dichlorohydroquinone;25-Dichloro-14-benzenediol;36-Dichlorocatechol;26-Dichlorohydroquinone M+NH4;M+NH4;M+NH4;M+NH4 Multiple NA;NA;NA;NA 195.9935 137.1 4;4;4;4 195.9935_295.9 37346522.1 32458035.4 22664174 27407063.8 24179767.4 39478158 26644101.6 25999962.1 29480935.8 34681588.1 34534738 25153513.3 32034745.3 25319885.9 31294453.1 26519207.3 25963830.7 32824070.1 25976702.2 33852710.2 25372433.1 26662578.2 26392462.6 30485458.5 26179363.9 19117173.8 18275195.7 23344904.5 28863405 25275746.9 23591601.1 24861586 24580366.4 23755969.2 26935581.1 25963419.5 26749340.2 24153546.3 25588581.7 30429527.9 23821218.3 23996567.8 24056511.6 23591199 24293553.1 23201953 24208799.3 24632691.5 20760822.3 19382188.6 17978426 24031780.4 22644459.8 14941765.5 19189247 20724058.5 26994474.9 27433037.2 23868394.3 29543098.2 30926758.4 28799511.5 29741370.5 32089121.6 28704725.3 24222271.5 28385979.6 37040655.1 20941732.9 25148001.3 29675977.2 29791054.3 29351388.9 32051630.9 29020593.5 17104625.4 22537581.1 22888899.9 24348890.7 24535150 25968099.1 24714828.3 26806350.6 28066621.5 25388513.9 27470650.8 25985392.1 27379468.7 26149701.8 25491377.2 28115896.7 22741324.4 26821527.6 24819232.8 25335979.6 30368063 30380392.7 14900337.4 17710507.8 17707616.6 16212148.7 21529737.1 20461197.8 30566713.1 30298995.6 29560114.3 29340491.7 22489762.6 26027451.1 27128214 29334279.7 25650598.2 33591360.1 26930725.6 20862441.2 25192601.6 28046663.5 26782101.5 27832548.2 23685674.7 25230788.3 26871768.8 30362173.1 19692632.2 21019667.2 24789597.2 21890390.8 24113974.2 27278894 27874625.4 24487211.8 24280969.6 22135290.7 27825042.4 26092327.6 22466114.6 25378381.4 29727138.2 31516656.4 28911614.7 29503110.1 15613628.7 27781171.8 29095377.7 26284433.8 31731851.6 29093197.6 18856900.3 13552631 15402915.9 18946553.2 23956325.3 28260117.6 25755382.6 30821832.8 26278927.3 29680787.8 29221134.4 35350955.6 20423721.6 29176535.9 28657639.3 31929351.4 23672769.1 27698914.2 33001576.4 29994121.2 29031798.5 20906837.1 29028517.3 25936664.4 24246888.6 34206036 23311292.9 22502476.9 25782157.7 21239974.9 26003999.7 26033868.8 24343149.8 24395330.5 23010067.2 23459944.9 26028884.8 24005953.8 15215072.1 27469187.9 27531559.6 18950620.1 27747255.9 24077273.7 17526861.8 24464712.5 18440210.7 22679395 24485694.4 21606787.3 19421359.3 20402993.3 29184407.9 19603704.3 21045264.5 23845127.8 32875485.3 27186359.2 26823393.9 28181879.4 26521102.9 27330920.7 15502811.3 23906972.7 24633913.7 38965840.6 28621239 26636707.1 26502876.1 27301964.3 24589610.6 25033181.5 26561679.4 25081493.3 20364287.1 22360939.4 17461959 22437350.1 24796902.6 24257809.6 24691436.7 24592751.5 24400605.8 25018202.2 20885012 23625657.2 24031472.4 32284251.7 27156074.2 20003883.3 24989880.1 23909165.7 23059644.3 21812170.5 24125849.6 23917305.1 25052041.5 21612982.9 20684467.5 14928861.6 195.9935_295.9 C02933;C06600;C07094;C07097 35-Dichlorocatechol;25-Dichlorohydroquinone;25-Dichloro-14-benzenediol;36-Dichlorocatechol;26-Dichlorohydroquinone M+NH4;M+NH4;M+NH4;M+NH4 Multiple NA;NA;NA;NA 195.9935 295.9 4;4;4;4 195.9936_18.9 9400035.6 2853079.1 1860036.5 1835811.4 1373880.6 1721207.9 568444.7 1606573.2 1906108.1 1786617.7 1287163.4 1970645.5 1643335.8 865723.2 1650570.1 1298323 1486746.9 1525488.2 1379371.6 832951.6 1612012.3 1660690.1 1458764.5 1393397.9 1929543.8 2159439 2010370 1801431.6 680021.4 1759242 1010024.7 471925.2 934051.6 385539.6 1962626.1 746777.2 1050257.3 2741960.3 1281349.5 1135511.7 1635845.3 658543.6 1100911.2 1173781.2 1382320.6 792046.5 980283.4 1180608.7 850654.8 862999.3 2087952.1 2461209.6 2237054.7 3455923.6 2677708.8 1858138.7 1250735.4 1544059.8 1102430.1 1943209.3 1754320.6 1429404.3 1457008 1351498.5 2372782 1530836.7 1680729 1746081.9 2416806.9 1310194.8 1165724.2 430006 1180841.4 1661358.8 1738679 2845405 2576002.2 1559500.4 1360717 1531312.8 908593.2 1400922.7 1887221.5 1183205.5 1136872.6 879763.9 1649574.4 853902.6 953142.5 828076.5 949646.7 1295407.2 437962.6 1244444.3 1134157.4 629111.1 1145757.2 2072358.3 1894565.7 1779265.1 1513592.1 1407362.4 1476379.5 1607020.1 1381877.8 1403453.5 1331481.9 1328307.5 1321741.1 1387081.3 1458590.3 1381876.6 1407410.4 1307171.2 1342479.7 1286477.6 1369581.9 1318785.3 1325246.5 10468238.3 1416358.2 1375386.5 1329744 1364085.8 1330618.8 1216538.2 1409426.6 1200596.2 1298640.8 1363413.3 1311456.9 1284227.5 1205498.5 1383761.1 1244398.1 1326274.6 1273708.5 1708705.4 8111635.1 1364565.1 1350258.8 1377164.8 1375850.9 1335070.4 1378155 1419082.2 1631355.8 1647039.7 1565358.9 1761556.7 2666635.3 1948250.2 1776640.1 958273.9 1631439.6 723164.7 1465429 1338242.5 1789346 829667.3 944087 1200619.7 1506898 1040694.6 1544521.4 1664019.6 1741636.5 1519553.2 1009816 1955406.4 1434151.1 1467549.1 1716470 3812055.7 1758379.8 1255277.8 1296247.9 1889311.2 1470895.7 1528638.6 1239311 797956.9 1120268.4 2028200.3 1174317 865763.6 1580741.3 2275933.4 1708414.7 1421649.9 1523231.8 1135479 1574711.1 1436771.9 1457690 1409014.1 2063136.5 2065287.9 1575408.3 2058004 1422773.5 1646840.1 904532.3 1479150.6 1447550.5 1646834.5 1525261.9 1776511.9 1686517.9 1489435.2 1431533.5 1309796.3 3331273.2 2963183.6 1560768.7 1429561.9 1490465.8 1738998.7 1787805.4 1407331.6 1521304.5 1435188.9 1786456.8 1593742.8 1598597.1 1556969.4 1523639.4 1162053 1467329.2 1174028.8 1682742.1 1257627 1488470.6 1164292.9 2954490.4 1342737.5 1092171.8 1202687.9 947553 1335108.8 531148 1304246.5 1281254.9 1481511.9 1690669.2 1633357.6 1190210.5 195.9936_18.9 C02933;C06600;C07094;C07097 35-Dichlorocatechol;25-Dichlorohydroquinone;25-Dichloro-14-benzenediol;36-Dichlorocatechol;26-Dichlorohydroquinone M+NH4;M+NH4;M+NH4;M+NH4 Multiple NA;NA;NA;NA 195.9936 18.9 4;4;4;4 196.003_93.8 631273.5 9136.9 226099.7 387512.1 0 221489.3 557395.9 252476.2 1224334.1 815651.5 447299 194499.7 102228 0 188270.3 383936.4 2833439 0 161780.6 206833.2 1532033.2 28102.8 470473 737475.1 490599.5 0 0 0 0 993840.8 445393.5 179082.9 258489.5 2150578.7 75842.5 137051.5 487499 264749.9 99802.2 799670.3 1168832 161884.1 0 0 119574.5 36978.8 257650 88417.4 19679.7 0 0 0 8378.4 1351284.2 25874.4 496079 46528.5 0 49647.3 1552289.6 40744.2 47696.6 77683.9 445143.3 606397.2 628370.2 48773.9 472342.8 0 44881.2 0 89239.3 193171.2 2140581.4 0 0 0 246139.3 96389.8 0 560699.9 122763 247921.1 136775.8 441575.9 72230.2 97458 0 1187571.7 71551.6 695567.6 715277.3 268589.7 2125219.6 39217.8 192838.9 1364571.1 59834.8 0 0 0 0 0 405104.6 45441.9 183313.8 605063.8 370701.8 23427.1 103808.7 103682 929313.7 73335.1 0 69518.2 226035.4 579347.4 19726 942067.3 259654.7 75189.9 0 0 8430.8 12888.8 0 1084454.4 319258.1 47645.5 50687.3 0 1098478.2 506640.2 2725553.9 187955.9 1506013.4 374051.7 277196.7 1419419.8 328580.1 0 772011.7 0 267988.6 0 0 395308.3 0 0 0 84415.9 160714.1 0 183963.2 938263.3 0 160470.6 0 159222 421592.7 0 0 140699.2 1626853.1 404497.2 0 0 87055.5 542269.9 2814033.2 1244740.5 1198829.8 0 75741.5 17598 1004231.4 127549.8 482302.5 383657.2 1216775.5 656979.5 0 0 1036185.4 0 0 1321709.9 63657.2 876829.6 791690 0 29531.1 0 0 1005435 181292.4 1291503.7 148752.5 0 0 0 0 0 106777.5 2999456.1 124194.6 117180.8 0 277841.6 231893.9 0 2502421 0 273149.2 317535.8 1022611 0 780401.3 340962.7 122090.8 209764.7 0 0 0 0 0 255741 118227.4 813846 151106.8 535946.6 150394.5 332500.6 826722.1 1323779.1 287987.1 115652.7 113041.5 435547.8 159652.8 607805.9 335967.7 278352.9 250099.4 201552.2 491354 132685.2 196.003_93.8 C06333;C06334;C06335;C06873 2-Aminobenzenesulfonate;2-Aminobenzenesulfonic acid;o-Aminobenzenesulfonic acid;Orthanilic acid;Metanilic acid;3-Aminobenzenesulfonate;3-Aminobenzenesulfonic acid;m-Aminobenzenesulfonic acid;4-Aminobenzenesulfonate;4-Aminobenzenesulfonic acid;p-Aminobenzenesulfonic acid;Sulfanilic acid;Carmustine;Bischloroethyl nitrosourea;BCNU M+Na;M+Na;M+Na;M+H-H2O Multiple NA;NA;NA;InChIKey=DLGOEMSEDOSKAD-UHFFFAOYSA-N 196.003 93.8 4;4;4;4 196.0069_100.3 2513491.1 3222447.6 2620950.8 2312050.5 2565457.5 3376119.8 2620549.8 1329996.4 2202887.7 2040789.8 2085539.9 1653586.1 1890648.9 2424747.6 2470791.7 3253300.8 3436029.1 3359483.9 2299564.6 2125331.6 2109116.5 2739302.8 3408754.8 2650729.7 3019456.5 2249067.6 2969883.5 1744624.1 2348137.8 3751751.2 2311097.5 3760880.8 2647089.6 3095013.5 4691059.9 2228714.5 2710458.2 2643517.2 2341504.3 2973933.3 3584758 4594985.1 3969176 2288522.4 1855056.1 2469518.9 2356796.6 2685008.8 3008792.1 2222074.3 1657658.7 2211190.4 3220900.4 1606710.2 2194044.2 3216217.5 2183258.9 2068043.3 3886390.8 1809572.6 3260611.3 2553342.9 3237901.6 2706597.1 3408295.7 2975295.3 3279157.1 2311999.6 3030910.4 2495495 2942286.4 2109012.9 2153023.8 2171908.8 2717410.8 2535565.7 2512753.6 2213909.2 2126326.4 1953685.8 2077011.3 2340188.9 3138421.3 2816485.4 3058084.2 1997414.6 2479876.6 3534648.2 2695007.8 3302249.7 4245184.7 2664714 1456130.7 4950987.1 3655164.4 2508189.9 2142969.7 2262548.8 2535433.8 1358107.2 1798249.4 2388349.4 2833204.6 3621608 2534708.7 1488405.9 2302516.3 1565269.2 4661294.6 2549227.9 3109730.6 2674337.8 1970322.5 3108473.2 3475780 2207581.5 2030225.8 2261702.4 2575592.2 2652878 4033803.3 2522104.9 4289464.5 2873496.6 2931014.9 3309895.5 3394391.3 2444854.5 2156245.9 2190611.2 2104819.4 2200968.4 3090198.7 2601227.4 2743872.4 2772888 2710148.1 2978594.9 2976144.2 2651321.7 3295991.4 2560627 2813554.8 2274662.6 3078386.6 4068485.2 2047697.2 1297815.6 0 5246451.4 3569586.2 1535256 2919076.1 1987725.9 3117529.7 3936911.4 2670727.1 2445755.8 2609666 3079815.4 3098764 2988773 3195293.3 2219917.7 3806257.2 4217326.3 2689685.2 2404967.8 2962313.3 3642178.8 2664712.9 3500924.8 2529506.6 3865103 1879881.9 2308267.2 2035852.3 1812526.1 2327109.4 2885272 2261404.6 1954137.4 2113471.8 2624112 2022530.7 2120827.5 2385378.2 1929138.4 2157899.2 2836251.9 2428491.1 2053714.2 2280779.6 2179146.7 3112213.1 3512855.8 3480843.2 2485677.9 2235916.9 2078821.4 2217199.8 3045118.6 2493275.6 5849162.6 2506309.9 2569681 3975813.3 2273469.4 2459078.4 2508294.3 2222540.3 3425438.7 2732180.9 2173689.3 2133162 3744611.5 2468234.6 2923608.4 2100090.3 2055238.1 2972396.7 3441213.3 2164538.9 1881986.4 2946162.1 2203253.7 4381688.7 2780129.5 2384488.8 2432851 3023418.4 2034892.8 2274753.3 2637016.3 2842541.8 2550470.1 2644009.8 2697017 2732670.2 3595600.9 2396867.1 4156175.3 2520005.2 2206704.9 2656614.2 1901566 2656927.4 196.0069_100.3 - - - - - 196.0069 100.3 4 196.0097_202.9 0 0 0 0 1096922.4 775964.5 1447506.9 658825.4 1530871.4 1243968.4 0 1457346.9 1147379.8 1188575.6 1208487.7 937060.2 1529688.4 689266.4 0 1171509.6 1103342.7 1536391.4 1165889.7 0 1832671.8 0 0 280629.9 2797380.3 0 1921381 1115596.8 0 793078.1 1385343.2 0 0 1434626.8 854737.9 1017390.7 661550.1 1194962.4 1039908.7 1312411.5 717773.9 843351.5 1415593.7 937128.9 0 0 0 0 0 0 728073.9 1091248.6 703613.9 743771.3 1121209.2 1367652 1441502.7 0 2518730.3 1191749.1 1694837.9 1295187 1469147 1163878.8 1617550.4 2268032.2 0 1100762.9 1341471.9 1378332.5 0 0 731747.3 1384485.6 1116805 1720504.3 0 2290904.2 2088986 690075.8 1097761.6 1215834.9 1098248.6 1164552.2 1288037.4 865579.4 1087564.7 0 981668.4 962670.6 634362.1 1088460.4 880469.6 0 0 0 0 0 0 1411796 1409623.7 1490826.6 1006844.8 1422741 669115.8 2224979.4 1223859.1 664718.5 1005327.8 842219.7 0 1177895.1 0 0 1179395.3 719272.7 374753.1 0 1089753.3 0 1433529.8 614702.7 1614455.3 1576364.5 0 1570253.2 890122.6 0 1654914 382344.3 482201.8 0 1171464.9 0 1516348.7 836991.4 1090305 1172582.3 1338152 1232555.9 1184124.3 720170.4 0 0 0 0 0 0 0 0 578762.1 694837.5 1060900.3 590973.3 0 844309.7 744495.5 561336.8 0 0 0 1069133.3 0 826695.8 0 684836 672424 851583.1 1443431.6 0 0 0 0 2361232.6 1035655.7 1632595 0 978444.9 685441 1416067.5 1567595.2 1055727.6 1189550.6 949631.2 1692473.8 1132740.5 1201689.1 1535591.2 1011711.6 1743589.6 1322635.2 1178283.4 0 0 0 0 0 0 1113367.4 811054.1 1419396.9 1231645.2 1313302.4 763611.2 1424395.4 0 1128943.8 1123436.4 1306660.5 2093721 1612331.4 2291136.7 1135260.3 1398136.4 825678.6 1591666.6 1777078.9 1580270.8 0 0 1189978.9 910347.2 0 1096577.8 813424.6 935120.3 1117168.7 981137.1 579624.6 704542.6 0 1011475.9 480747.6 1211952.2 0 266926.4 983692.7 543274.6 940397.8 0 0 0 0 196.0097_202.9 - - - - - 196.0097 202.9 4 196.0168_287.9 15810113.3 9659413.7 4668385.8 0 7679767.4 6597374.9 7041789.5 3831763.9 40538899.9 8433493 26798203.4 4176171.7 4373162.8 6039770.2 24755123.1 583478.4 4618648.6 4390881.8 10854093.2 3843198.4 7048875.7 3893915.3 1955907.8 3079086.3 6446453.4 0 0 14112388.1 12003340.3 646581.8 2625571.7 1932281.3 2078378.3 1144344.4 8434208 2248574.8 2183001.8 2181055.9 16216877.2 7394299.9 1081479.1 6416144.9 9593015 8401835.7 2533004.8 1203867.7 1495008.1 2857900.4 0 122703.6 0 1281039.3 5635947.8 4098424.6 2867259.9 1224778.9 1638859.9 1543265.4 2395261 32660620.8 5606248.3 2502435.4 17012207.6 5514649.3 2381123 8873565.1 1636569.1 24130485.1 7236534.3 1628657 5720984.2 12659548.5 4049791.9 27666159.8 11076340.9 11107157.3 601945 1929140.3 2937869.2 5032058.1 873104.9 11874582.4 1852225.7 1252075.7 1102148.3 1048667.3 3314598.8 6964785.4 1443304.2 1177200.6 2356833.7 6821896.8 15621978.8 1496459.2 1469557.3 1425539.1 28465927.1 673176.1 1493713.2 3030378.9 1561084.6 6901731.5 5160359.9 6731213.9 5373200 1543170.5 11051117.7 1036413.1 1575483.3 5978797.2 18923345.8 7434496.5 26309647.8 5267259.5 7583255.1 1974766.3 6067464.4 2367168.4 3770168.1 2719214 1379689.8 1267305.5 24855420.1 936093.4 1263005 1197178.6 10471790.1 1740280.9 1864800.8 3082154.1 2632085.7 2192165.6 2242998.8 5225646.7 1770673.8 1902409.4 1785456.8 5323565 2142787.8 2146217.3 11298476.1 2434864.9 2118443.7 2159233.5 2027694.2 20025627.1 34511924.7 5011955.3 824332.9 3242163 25098182.5 1362263.1 21102949.4 1276541 20969378.8 1526577.8 8544247.8 1866317 33471451.6 1228313.8 1264496.9 5499403.4 7768092.1 1747044.6 1733521.3 6555497.5 1534495.8 1750741 1736066.9 1793584.6 1354282.6 1447034.9 9561955.1 20623625.1 833863.6 1216418.1 1417961 14017715 1316758.6 1424471.7 2026575.5 1536755.7 2004370.1 4452490 1943644.1 1743694.8 10447029.5 14900036.3 7241978.7 12004107.7 1094797.4 1892618.3 1655614.6 1548227.2 1689095.6 12238860.9 983268.2 18225266.6 1255889.4 23552714.2 3513235.7 2066355.6 2388024.8 7944466.6 2958511.9 3312026.8 7508509.9 15338160.2 3532862.3 2633801 3397038.1 3090609.1 48597674 4213471.1 3309200.5 3940905.8 3239688.9 3319060.9 3496630.2 3773139.3 3310466.9 3091871 8673538.7 2662078.2 2369787.1 2744701.2 2884711.8 3195231.6 2617297 3346825.1 7665689.1 2688375.7 3129148.2 13067271.5 7970930 3439015.8 3634385 3816754.8 3899484.5 3575072.5 3657340.5 11491061 3739846.3 2795929.7 2391024.9 1893374.5 2762637.5 196.0168_287.9 C18707 Chloralose M+2ACN+2H Unique NA 196.0168 287.9 4 196.0262_116.6 1917326.5 4275296.5 3841291.2 3107351.4 2984697.8 2238100.6 2584594.8 2394200.7 2796442.5 2774200.6 3818432 2136588.1 2933712.6 2073282.7 2771552.2 1991062.9 3729686.8 4314767 1718281.8 1586955.6 4897788.3 4280978.4 8205670.6 3107727 3606272.6 7299341.5 6686234.8 3548096.6 3331771.7 2047895.8 3979527.4 3429673.8 5806864 8283664.6 2091552.8 3206792.3 2792870.4 2980254.4 5236038.6 1845921.3 2103841.5 3029917.2 5714177.3 2069995.3 2881402.7 1791755.6 2925585.6 1940621.3 3235037.5 2792007.8 3310900.3 7417944.5 8554418.3 3828355.9 3241781.9 3649536.3 3393807.3 3527406.9 2788109.4 3634068.1 2398624.4 2072823.9 1993696.7 3034654.1 3010554.9 2399041.5 5452130.1 2347654.8 1447728.5 2939884 2965034.3 2349205.8 2534125.4 2780340.3 7638384.1 4828748.7 2961553.3 2661555.1 1416543.8 2748884.8 1872301.5 2601166 2678092.8 3670362.2 4806391.9 1892403.7 2664297 3526212.2 3210527.5 3502972.4 3117616.5 3160725.9 2714394.7 532768.7 2364026.5 2883011.9 2260440.3 5794904.3 5061155.9 4747477.5 5421609.7 6736845.3 5697341.2 0 2513215 2352267 1858072.8 1795788.8 3950882.7 1621485.7 2699979.1 3713762.7 3876342 1455375.8 2367060.6 3022062.6 3245447.7 2608110.3 3083951 2359852.1 5292916.5 3992938.4 3529771.9 4701799.1 2081062.1 2622388.6 0 2429421.1 3817078.5 3009824.8 3200505.9 2391631.4 2093254.9 2902060.1 2679486 3527972 8143675 0 3413388.3 3671703.9 2675959.2 2232554.6 2034193.5 2277398.8 2779636.8 2744811.6 4651465.6 5860521.3 6102162.5 7025177.7 1531221.4 2367038.3 2995360.6 3018141.8 2663218.7 3968829.6 3491039.2 5740040.1 2387901 1858900.2 2383713.3 2755297.1 2985146.8 2671268.7 3319412.6 1535283 3101419.5 2429335.5 2385483.3 3313078.1 3437181.4 4458520.7 7309244.8 6963820.7 2248919.2 2837126.8 2755793.8 2115694.5 2530782.3 3170398.9 3596078.1 3304882.1 3467488.1 3224936.8 2524138.4 2881716.8 4699342.6 2669524 2327470.8 6211602.7 3234581.1 2456386 2063548.7 9125582.8 2970366.4 1729899.2 3375133.7 3323951.5 5963107.4 6920679.8 5181486.1 4037352.9 1638711.3 4714567.2 3837422.3 3391258.7 1018028.5 1430809.9 751746.3 3380291.4 3173105.2 2300584.4 780252.4 2482637.2 3425592.1 3913758.8 2143765.7 3295919.4 3279566.8 3439146.5 6472058.6 1629686.9 4611560.7 2987832.7 2099491.7 1125744.8 2743641.5 2911827.5 2837613.6 2437080.7 3100318.1 2952779.1 3890070.3 3338952.2 0 1991535.4 2829923.8 2488952.5 4000035 3127122.1 3448190.1 9305699.3 3277356.5 5237001.8 5015710.1 5084168.7 2809944.7 196.0262_116.6 - - - - - 196.0262 116.6 4 196.0291_200.9 5760630.2 1538322 2138986.4 2161369 10979995.7 3143908.8 4651240.4 3213953.6 3677413.7 3946308 1557326.4 3513271 6196600.4 4007638.1 3686310.6 3517577.3 4908566.5 4153501.9 1696843.3 5099753 4560733.1 4936360.2 4581092.2 1423871.8 6413435.9 2046439.4 2038196.6 3123202.9 7406072.2 1275618 4975449.3 4687697.5 1584485.1 3132520.3 4080956.5 1565919.5 1480861.9 4625105.5 2867301.7 4413004 4939777.7 3196260.1 3638795.3 7078328.5 9700151.9 6393050 12034148.7 6060548.1 1619399.7 1534655.4 6876936 6564774.6 5726346.8 5401139 5737761.7 5000307.7 4712031.7 4669150.1 6125541.5 5138138.9 3580361.5 933862.5 8213859.1 5286831.3 7257354.6 6187945.9 5476556.7 4985901.4 8362585.5 9013745.3 0 3840884 4861781.7 6326349.5 4199802.8 4403049.6 5548975.3 8791433.4 5011117.3 7289268.5 1689858.7 7695346.4 10580652.1 2504559.1 4281947.1 4611270.4 3851467.2 4635446.7 3829362.6 2131911.6 3475216.8 0 2806931.8 3710690.7 2166979 3428713.4 2820921.6 907872.6 705592.1 2838243.5 3956166.7 2321028.4 2137340.1 2876514 4980550.4 4010417 5468482.6 4842176.6 3742450.8 6665411.1 5391597.1 5225146.5 4562816.8 5816383.5 2265388 4659913.2 1662631 1490247.2 3479090.4 3481050.8 2797045.3 1760202.5 3144282.4 2731005.6 4404517.3 3067251.7 7353650.5 4368070.2 1564090.7 4786131 3111187.9 1494902.3 4927109.9 3251086.9 3409607.7 0 3210392.8 16624510.4 3461127.2 5629834.3 4241753.5 3449880.7 4646244.6 3816591.7 4241559.5 2534898.9 5412614.4 5361582.7 10544757.3 4270305 5063637.3 779571.3 1723024.2 0 4403875.9 1158284.4 1616464.5 3050764.7 2179268.5 6873417.2 3363450.6 4689426.4 0 1852123.7 496364 6224764.7 3082032.8 4298265.7 2116353.4 1616855.7 4663044.2 4752760.4 3529432.3 5305566.6 504133.9 1247293.6 1633366.5 7753026.4 4861321 9076939.2 1142196.8 4865741.8 2203009.2 7962729.3 6271922 5790142.3 5538689 4740453 9955174.1 5608485.4 4993695.9 8347673.4 5853773.4 5907137.6 3415524.7 4932997.9 3357018.9 1505460.3 5003562.1 3671084.9 1945155.8 2012012.1 8156736.4 3037997.3 7039227.3 7357191.1 6404629.3 5923315.8 6454995.1 703128.5 5837263.1 5107331.5 5923546.8 8207491.1 8143327.8 8819940.8 6200992 5813065.2 2913211.1 5237705 7297972.4 6122948 2838574 3015370.1 5674621.9 5549401.4 636261.7 5349565.3 3975227 3901270.1 4636163 3867401.6 2056825.1 2924446.9 8641255.9 3880881.5 2998443.1 4864872.2 615270 2890443.3 3839890.8 1979442.5 3183093.7 402598.3 445408.4 1244153.6 710701.3 196.0291_200.9 C19121 Fenthiaprop M+ACN+2H Unique NA 196.0291 200.9 4 196.0379_71.4 1250027.3 521572.7 507829.3 799807.2 1170189 632021.8 612211.4 0 653157.2 563537.6 0 810425.8 718580.7 580378.2 516683.5 1067584.7 569894.2 825508.4 409353.5 632598.1 645710.6 674842.4 674708.4 0 664958.2 2954817.6 0 570489 821795 0 591626.7 836344.1 0 594399.3 699680.8 0 459118.4 611152 0 512448.8 822646.3 721950.4 565582.1 1391903.4 932380.4 979981 1139656.9 1030786.3 556887.3 0 1189948.6 317844.2 282224.3 1085606.5 733753.8 735277.6 648585 790754.5 1114255.2 690283.9 693529.5 719839.4 1039844.1 1396343.4 794430 946094 730346.7 814796.3 1150158.2 1236031.7 334565.7 717425.8 781437.7 849779.5 1098545.5 665146.5 1271042.9 2194458.4 730883.8 1064961.5 669324.4 2578325.4 1565943.1 1218310.2 777192.2 661716 549089.3 607640.8 703892.6 634220.2 700478.7 532903.5 432200 590007.8 741830.3 625964.2 638129 569545.7 829341.9 877731.5 290112.4 1285182.4 811387.9 595647.9 1035724.8 1349520.4 955745.3 807961.6 858226.5 1017877.3 1104848.2 906475.6 939086.4 831503 736292.4 807394 590753.9 320051 565648.8 461486.4 519333.5 793545.1 531673.3 475724.8 865600.5 584424.4 870538.3 935485.5 504178.5 614575.4 629464.7 496147.4 769680.6 663708.4 809201 506909 572699.4 2640286.5 473226.6 1590745.7 1268733.4 605438.3 1042931.3 783184.3 798685.5 837578.7 2018595.8 956302.6 411317 360174.3 870879.1 0 410458.9 371907.7 1276573.2 0 495859.3 498512.6 683547.4 930568.6 586424.2 753186.8 1076176 523270.5 334787.1 1098872.1 718539.9 694004.8 339015.4 657812 857677.7 807035.1 667695.4 0 2220876.6 680349.5 781458.7 2364696.7 735142 1202331.3 754058.1 743215.1 541527.4 803921.2 465272 576864.6 652710.5 648012 1672253.5 963141.4 691725.1 893544.8 738797.7 632327.2 590604.8 786923.8 569724.7 1060517.4 690006.7 386031.4 808783.6 1944360.5 1004576.9 770789.4 1425454 1140048.9 1030137.6 1043519.2 956454.7 839924.1 987081.9 976701 740948.7 2184624 911551.4 1184427.4 973381.4 877553.8 902650.2 787884.6 939271.7 843946.3 578293.9 444885.7 1281967.9 930162.5 849726.5 891767.6 1075396 905792.5 600832.5 427843.8 545004 639007 0 674385.9 530315.3 628106.9 409488.5 526056.6 521626.9 374352.7 620725.1 320584.9 226619.6 286762.9 591888.7 196.0379_71.4 C01143;C02876;C03505;C03947;C19102;C20423 (R)-5-Diphosphomevalonate;Propanoyl phosphate;Propionyl phosphate;Hydroxyacetone phosphate;Acetol phosphate;Glycerol 12-cyclic phosphate;132-Dioxaphospholane-4-methanol;Eglinazine;alpha-D-Ribose 1-methylphosphonate 5-phosphate M+2ACN+2H;M+ACN+H;M+ACN+H;M+ACN+H;M+H-2H2O;M+2ACN+2H Multiple InChIKey=SIGQQUBJQXSAMW-ZCFIWIBFSA-N;NA;NA;NA;NA;NA 196.0379 71.4 4;4;4;4;4;4 196.0604_33.4 3361485.7 0 159173.4 2303487 818721.2 0 0 0 0 0 0 0 0 2923770.6 2322175.9 0 0 6357773.7 0 0 0 4938900.8 0 0 0 565464.5 431581.6 0 5189370.2 568336.2 0 0 0 0 0 0 0 0 0 0 0 0 1864041 0 0 0 0 0 1104902.1 810575.1 0 0 286543 483659.1 0 0 5906922.6 2915777.8 0 1416566 0 1358456.9 5648659.9 0 0 0 0 0 0 0 0 0 556151.9 848533.5 521717.1 336330.2 0 1570644 4375582.3 0 0 0 0 0 0 0 0 0 5269220.6 0 0 0 2789584.2 0 0 4776855 821386.4 0 432611.8 0 0 712790.2 1926050.5 1196579.6 0 0 4585119.4 0 0 0 0 1487038.5 0 4784689.6 0 0 1759568.3 0 0 3656217.1 0 0 0 927252.2 0 733928.1 0 0 0 0 0 0 485983.3 1806712.7 0 0 0 0 0 9017903.3 0 0 0 0 0 0 0 0 0 0 1738759.1 2517663.7 0 0 0 8293143 0 0 0 0 0 0 0 0 0 4736471.7 2750622.4 4159403.3 0 0 0 0 0 996425.3 0 0 0 221636.4 258634.7 2261060 1525367.6 1881145.5 4307612.7 0 0 1372651.8 0 0 775702.7 1057893.4 0 989284.4 0 0 0 897673.3 6460661.5 0 0 6715435.8 1321614.3 0 0 0 8970002.1 0 0 0 0 0 0 0 1176845.8 0 924596.5 0 0 1181486 1263032.1 1244392.5 0 0 1104468.5 1155823.8 1976574.1 0 0 1156105.9 0 1233273.6 1126043.7 0 3269844.5 0 0 0 1991667.3 0 0 0 0 0 0 765859.5 723115.5 0 4864767.6 196.0604_33.4 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 196.0604 33.4 3;3;3;3;3 196.0846_31.5 5645359.2 7460292.8 4536029.1 4413855.3 0 0 4313731.8 5112333.1 0 17864579.3 1631522.7 0 755687.9 2798541 1184864.4 0 911504.2 0 6631474.2 1906456.2 216047.4 0 3878560 0 3665377.4 5349409.2 5485400.2 4817819.3 0 383537.9 1333150.8 5306771.9 975061.5 807713.1 0 1193627.6 0 3856060.6 0 1427861.1 0 0 1438094.8 1330283.7 17120624.8 0 0 0 4724274.8 4786416.3 9385123 7418286.4 4436543.4 4496550.1 906638.8 14859488.9 0 0 2448123 0 2359342.9 0 12466889.6 424281.3 2306251.3 0 8188146.9 0 2822344.2 0 0 0 0 0 4445273.5 4211430.7 0 0 918648.3 2201059.8 0 923794.3 0 945958.2 1379228.6 7907954 1636726.9 0 0 0 0 0 0 0 1402442.7 826097.8 0 4589249.4 3543987.2 8892937.9 9320791 5811779.3 4624321.4 336701.8 1972878.5 0 2087034 0 0 0 0 0 0 0 11145677.7 7341984.7 839098.8 2807015.2 0 967644.2 1535236.4 1387767.6 868239.3 5577097.3 1883664.3 3232628 0 0 8916606.1 0 436793.9 778387.3 0 0 39411.6 690963.5 0 0 591569.1 0 3002739.6 9574711.3 1420209.4 0 1588014.3 0 4984201.2 4752253.8 10311760.8 9611840.3 3096944.7 3265024.3 0 1988585.7 2305347.1 0 0 3087137 2999011.6 1422589.4 1842349 3000278.2 1242265.5 0 3220735.9 0 2171125 17630485 2686782.9 0 0 0 0 3722040.4 3649033.8 1220514.9 1076940.4 1369700 1005290.7 4501596.5 0 0 18964062.2 1321567.6 5795550 0 0 0 1695712 0 0 0 0 7850894.1 0 3933035.3 3814319.7 2745417 9497413.7 5967442.7 3538278.8 3240726.5 11697675.6 16783905.3 1145607.5 12442801.5 1473766.1 0 801310.7 0 375682.7 0 0 1728158.5 0 2524183.9 4251668.6 0 943654.7 1483802.8 0 1571244.8 3288497.4 3030188 15882476.2 1896236.4 0 0 6320262.1 7886255.7 0 8367108.7 1061572 6831906.3 111181.3 2910652.1 0 1904410.2 0 441450.7 517038.2 2298986.3 0 3327063.2 3076971.2 7806244.7 5721339.1 196.0846_31.5 C07481 Caffeine;137-Trimethylxanthine M_[+2] Unique InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N 196.0846 31.5 1 196.0912_28.4 34553872.2 45293844.9 30302480.5 32572730.4 0 0 25816345.2 31949228.5 0 108466164.7 4482224.3 2185226.1 7498191 1205304.8 10380155.3 0 7830162.5 0 38572437.6 12829742.2 2855466.5 0 24416956.3 0 23504152.4 33983023.8 38579953.9 29480657 0 4133767 10637295.5 31211627.5 7115245 1734062.3 681317.3 5523792.6 0 24578068.7 0 13401179.4 0 2627559.6 10490222.6 9965760 96406771.6 0 0 0 29182036 30922429.1 57797994.2 49752198 37235437.6 37931995.1 11088542.2 86761447.1 0 0 18941876.5 2170510.4 19878200.2 0 78557769.2 9299897.4 19223042.4 580672.2 56429061.4 0 22809994.8 0 192913.6 76795.2 0 0 43312978.8 39501093.1 0 0 12306920.4 3211970.8 0 2272959.5 1018092.2 11817981.4 15315634.1 53450275.2 16307532.1 305974.1 2948900.7 0 1668602.6 0 2441100.7 0 13630029.7 11630414 3867580 33488296.3 32282937.3 58198654.6 63188763.8 38327246.5 36744229.8 7797792.9 2746979.6 2218554.1 4799286.1 2797154.2 106208.5 973011.1 0 2223630.8 1312559.3 0 65882585.2 49600261.4 10742665.4 7638767.4 2832301.8 11730418.2 16015103.4 10025653 5627112.3 50302455.8 19988735.7 4994389.1 0 4462901 58491702.5 344671.5 5535470.9 12900433.4 49953.3 2132315.7 5470108.1 10607477.9 4555062.6 0 11137279.2 708977.2 3741759.7 57718067.7 16662773.2 0 4012456.7 3945913.8 39496925.2 41580437 74745807.7 39706868.8 24900513.6 23267551.4 2487804.4 13531479.4 11910471.3 2565448.3 3358470.4 20854319.8 20152190 9280992.3 2528718.5 4524574.6 7152771.4 4160676.1 22410177.6 2633902 15499932.1 112761339.3 2611647.5 3290763 3691719.7 2496308 2451784.5 26372294.2 24735983.2 10246268.7 7771608.7 9880002.5 7209143.8 28726155.8 3000356.6 2985510.2 119482138.7 10900595.5 41961328.9 6898092.8 2900953.3 2596422.9 5905074.2 2565472.4 4296892.2 5426109.4 2604230.9 46850807.9 2608635.4 26489438.3 28788625.3 19517160.7 50158623.5 37777141 22254880.6 21333700.8 69584002.5 96715524.7 8179541.3 73189382.5 9720065.6 1186179.4 3169597.4 90062.6 1220397.5 1267341.5 365384 11031792.8 365346.7 15023055.7 3518009.3 534632.2 6712041.7 9639214.8 0 11588086.6 21336512.8 22569049.1 90264825.7 12010636.8 0 0 36080853.4 46810919.2 492927.7 50815511.6 7257257.1 39636259.6 0 17722861.5 0 12380117 636104.3 1276194.1 1970633.3 13497691.8 0 21294540.7 20434894.6 39240361 33102397.5 196.0912_28.4 C07481 Caffeine;137-Trimethylxanthine M_[+2] Unique InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N 196.0912 28.4 1 196.0969_24.3 3310976.7 475221.3 479752.7 13178584.3 290533 1590163.9 8138345.9 3265993.3 9397574.6 0 926412.5 1512168.5 2166250.4 83304.5 2070257.4 7699851 518955 1037676.9 2003773.5 7005881.6 2491410.4 1007481 5743540.6 1470778.8 2317585.7 0 15182202 2946155.2 1628464.2 715772.4 576065.5 10653684.8 1670758.9 2185904.5 82266.7 1379113.6 1452618.9 2402871.8 1696867.5 2865940.6 5891745.7 1921038.4 1336436.7 6283598.6 43778282.4 1720307.2 11019117.4 1329595.5 1044119.3 1715699.6 0 4929397.6 0 23715320.5 0 1390429.5 1099277.5 469007.2 1146178.3 4574514.1 14757451.6 2804110.7 901730.9 0 13225018.9 0 26111289.7 1158905.5 1231930.5 1839439.8 978344.8 1760929.8 3625486.5 9712385.3 16351817.8 16085788.8 138043.6 3418900.8 4987975.3 100717.9 663215.1 0 0 474782.9 0 1330757.8 824536.2 0 4480693 1178073.8 0 1819331.5 491046.7 10386171.7 3794946.4 4404852.5 2234616.5 1149521.5 1111114.1 888814.7 994214.4 999454.9 1135903.9 2992725.4 1276949.5 1435562.6 1776249.7 2644023.9 761381.9 1585472.9 12686281.6 4522954 13570264.5 6777446.5 2200271.5 11193972.9 3063995.9 804546.9 2062890.9 2170951.3 1766469.6 4155666.1 953895.3 25510614.1 2499447 948127.7 1820831.3 1271888.1 1874254.2 2277402.2 4504662.5 1169021.8 2198242.1 5402767.9 4748435.6 893815.5 1249709.7 673013.9 2293820.9 573638 2197652.5 14574909.6 2488893.5 1858564.9 2462630.4 518111.8 1723516.7 2883754.3 40582845.7 872905.7 1023696 885068.2 1415394.9 1212747.2 640751.2 1511581.6 7283654.8 1539874.5 1526356.4 1100197.6 1977812.5 1370606.6 695643.9 5142750.4 1423584.6 562672.9 1645320.3 0 1163205 7038889.3 6054306.5 1982405.2 2170459.6 14100011.1 0 1531248.3 941415.9 2507736.7 1928754 3396033.2 944410.5 1823749.6 0 2321986.8 29457807.3 19654541.9 1440900.6 2098662.8 1680040.8 2067602.6 2002518.4 18647743.9 1652597.5 31375618.8 1220481.7 2462233.8 11045021.9 1258775.3 0 1893342.4 4384695.4 9880028.3 337439.8 0 3567996.5 0 4804809.8 3820808.4 3474078.5 0 7358730.1 4787225.5 3568271.1 4644481.2 2113709 6458362.8 3436804.6 13640.9 903587 7086997.4 1386067.5 4849075.8 393328.6 1696230.9 0 20898609 0 3623020.7 5084557.4 5440333.7 2391796.8 10217082.3 337245.8 5558601.4 0 5073494.3 5601543.7 16386854.8 0 5562092.7 4632416.9 2432914 948637.9 1270879.9 0 4501840.2 6759716.8 196.0969_24.3 C03404;C07921;C10588;C11820;C16586;C18622 L-Tyrosine methyl ester;Metyrosine;Metirosine;Damascenine;alpha-Methyl-m-tyrosine;2-Phenyl-13-propanediol monocarbamate;L-Homotyrosine M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=MWZPENIJLUWBSY-VIFPVBQESA-N;InChIKey=NHTGHBARYWONDQ-JTQLQIEISA-N;NA;NA;InChIKey=JQVQIZWJBLGVRW-UHFFFAOYNA-N;NA 196.0969 24.3 3;3;3;3;3;3 196.1168_26.1 532931.8 0 0 0 696360.6 1663167 0 0 0 0 0 347558.2 1361842 1493996.2 376244.6 285372.4 0 1090929 0 1088677.4 62558.1 1443273.3 0 881610.3 0 0 0 0 1184693.5 0 903120.1 0 0 1175083.7 2019317.2 0 212362.2 0 305670.6 1064902.7 1184837.3 1215778.1 2703036.8 0 0 558861.3 0 0 1068531.4 0 0 0 0 0 531715.1 0 1711343.2 1136631.9 424581.2 744864.8 0 3635879.3 0 1183816 0 829011.1 0 1087546.6 0 1021431.4 1449942.6 214852.2 257127.1 200593.6 0 0 640643.7 0 0 1239568.6 1468289.1 957812.6 228450 0 699525 0 1025441.3 0 1170214.6 404123.9 674775 1124425.6 1589873.2 242035.3 0 0 392643.6 0 0 0 0 0 577796.3 0 1017029.2 458162 367803.1 655389.6 181352.8 1914192.9 168251.4 1147008 0 750958.1 0 0 0 0 409275.1 508944.4 0 615848.9 1164397.7 0 1803044.3 842515.8 2315642.3 172926.8 0 1112881.5 980900.6 555072.8 596435.5 1900024.7 1135075.9 0 0 0 755478.4 0 463511.3 0 0 2591371 101895.5 0 0 0 0 0 204937.1 840122.1 1770424.9 0 0 0 0 0 0 1926170.7 2585760 1455645.1 1970133.8 558577.1 0 1461358.5 640081.7 0 1435721.8 0 356499 634831.7 1033104.4 0 0 1115919.4 1714454.5 0 1186723.1 0 998462.1 697439.8 0 513391.5 0 0 0 58408.3 0 62619.9 0 0 643895.7 0 355263.5 192300.9 0 0 0 0 0 0 0 0 877715.8 0 0 986972.5 667217.8 0 763900.7 0 0 0 951168.3 417985.4 2064037.6 848539.2 0 1012331.2 324533.3 297416.6 550222.8 910396 1191120.3 1088877.7 35649.9 1564219.7 0 0 1039626.8 0 0 0 74145.1 621414 224552.7 1487026.2 1240619.4 473318.4 1560396.8 2910600.3 356896.4 734567.2 0 0 0 196.1168_26.1 C09483;C09638;C13707;C15310 Inulicin;Cinnamodial;RU-0211;Lubiprostone;6alpha-Fluoro-17-hydroxypregn-4-ene-320-dione acetate M+2ACN+2H;M+2ACN+2H;M+2H;M+2H Multiple NA;NA;InChIKey=WGFOBBZOWHGYQH-DKYLXPRQSA-N;NA 196.1168 26.1 4;4;4;4 196.8568_52.6 0 15258431.8 18942281 17330337.9 0 3203763.3 0 2862661.7 4162380.6 0 5310972.1 0 1281701.8 6669250.5 2181827.2 0 0 0 0 0 3683024.5 3152887.6 3723898.7 2603773.2 2945251.7 19308431.4 17719362.4 5562702.8 0 0 1192042.5 1468881 3665821.8 1053877.2 0 0 0 2348053.6 4170190.8 0 0 1314795.4 2397240.3 0 13695402.3 3114575.1 0 0 23120382.4 16411655.4 27470637.4 28971988.2 18945281.2 19228531.5 0 2587326.7 0 0 0 0 0 4260326.1 0 0 0 3353244.8 1251770.5 2221518.3 3843117.5 0 0 0 6549144 0 18150139.4 16225254.7 0 0 0 2346967.1 0 2899402.1 3580749.2 1852071.2 0 1400599 408794 0 0 0 1787162.5 0 5399296.7 2366799.4 0 0 0 10889019.8 11688645.4 14773267.5 18317652.7 13002550.6 13260480.7 0 0 4457589.7 0 3932035.6 4157365.4 4459289 4770824.3 0 0 0 4289502 0 4330675.6 3136717.5 3739811.4 0 3192952 0 4039268.9 15108785.9 3657522.5 0 0 0 11382579.4 2368211.8 3911911.2 0 4888966.7 3909965.6 0 4136732.8 3661159.2 1456104 5986620.9 0 3522138.6 3107869.8 0 0 0 0 21625568.6 21789293.4 40999663.2 34577919.4 9501725.1 11893830 0 1652698.6 0 4071392.1 3568833.4 3763208.5 0 2578933.5 0 0 3238622 1696505.9 0 3438528.2 3407273 0 3498559.7 2508194.5 0 0 0 19050672 13771801.1 0 6309926.8 0 6282651.3 0 5534079.3 3669249.2 0 3343762.9 4194754.3 0 6285478.8 4318996.3 3384510.8 3400278.7 4096067 3417155.9 3667804 3724883.2 0 0 23820961.4 15868706.9 28825290 31678441.4 18426810.8 12675352.8 0 0 0 0 3404347.3 3114332 0 0 2494118.9 2906065.9 6001719.1 0 0 2896881 8914154.8 0 3067152.3 6868177.2 0 4607857.3 14876317.7 15778656 0 3318683.4 0 2303699.5 0 0 0 8682136.8 0 2732057.4 0 0 0 2915951.8 2786319.2 0 2524630.6 1928233 1853183 12018345.9 10613570.2 29343541.5 0 196.8568_52.6 - - - - - 196.8568 52.6 4 196.8624_52 5943659.1 0 0 0 3421724.9 0 3731421.1 0 0 3850767.5 4047103.3 3045172.9 0 0 0 3782732.6 3081769.7 3173807.9 4158749.2 3913559.4 4202202.5 0 0 0 0 0 0 7330928.9 3445593.3 4149785.7 3619550.6 3532271.4 0 0 0 4397285.3 3057960.3 0 0 3252415.1 3535109.9 2487114.1 2998289.6 3385882.9 0 4150300.6 3096552.8 3953651.8 0 0 0 0 0 0 4552620.5 0 3988012.8 4811398 5073006.7 4246990.2 4249244.2 5611094.7 5228089.7 4083561.3 3934884.3 0 2988307 0 0 4102001.5 4103219.8 3871139.5 2459618.2 3937805.3 0 0 3503456.2 5762512.3 4129406.4 0 4364419 0 0 0 3026886.7 0 0 2348603.2 4121570 4663118.2 2475721.4 2560574.2 0 0 3793004.1 3157652.7 5348345.6 0 0 0 0 0 0 3498801.9 4441209.8 0 4143818.4 0 4053171.2 0 3799304.6 0 4363005.9 3583440.8 0 2716967.7 0 0 0 3141129.2 0 5303297.6 0 0 0 2554487.7 5791480.4 0 0 2470789.9 2869308.3 4469858.1 0 0 2759296.6 0 0 0 0 3539216.3 0 0 4609960.6 3149371.5 4576306.1 5222229.3 0 0 0 0 0 0 4659687 0 0 0 0 0 4935120.4 4413946.5 3887744.1 3777099.5 0 4362278.7 5299457 0 0 2591248.9 0 0 2405841.6 2166455.8 4201131 0 0 5634991.3 0 4544794 4311855.4 4103306.5 4680241.3 0 2644804.9 0 0 4593126.6 0 0 0 0 0 0 0 3067607.4 3587006 3800222.8 0 0 0 0 0 0 4560657.3 5005360.9 6333363.9 3961056 0 0 4276779.7 4064826.6 4427355.7 0 0 6121671.3 4938525.8 2935051.2 0 4913657.7 0 0 3597783.2 4303124.4 0 0 4864251.3 0 4372494.2 2760334.3 3176131.3 3634666.2 3040415.3 0 3245386.1 0 0 3530307.7 3051360.3 0 0 2787609.8 3415001.5 2806085.6 0 0 0 0 3185054.7 196.8624_52 - - - - - 196.8624 52 4 196.8652_57.8 454788194 241903594.1 273560720.6 274326407.9 351907140.5 404088146.2 396953629 368408024.8 393155378.9 376184017.7 414578777.8 372102869.1 383456576.7 379529707.1 396073743.1 378032326.6 372348030.6 382409992.5 400384733.3 383520600.9 382956865.4 396768447.5 377804898 416552634.1 403751122.1 282550100 280863548.2 353256890.2 429018749.2 442847588.8 386659907.6 401245429.4 392251623.9 365269046.8 457043757.1 380253852.3 396248106.9 393519092.6 372076348.6 371981769.9 416662603.8 381056143.8 393937934.2 360529150.2 359431385 418702023.8 370793791.6 342536812 271096269.8 263258315.9 235698310.7 271718505.8 328459156.8 327774801.8 387478425.3 409954466.1 370199917.1 377197416.6 432051491.8 390490106.6 426377485.5 444819031.3 412812336.7 382757131.9 420179634.9 464317708.6 408216867.7 380503847.9 429064137.4 432740388.3 395154424 365924057.5 361469812.3 405929759.8 303645139.8 309843505.2 388891288.7 396732630.8 371150623.4 402544150.7 386868675.1 424791694.8 504209328.2 360390842.2 381899040.7 354039191.1 358189166.2 374713225.6 376239207.1 336457811.1 408332266.4 352122648.3 306478304.7 402039647.7 361037476.6 361834418.1 355903297.6 263896992.7 257651437.7 245654109.5 235732713.5 266815779 261319592.8 400884745 385868205 371890171.4 408191509.8 351317458.6 395006722.9 432905278 422689273.8 381025279.7 404638705.3 373382839.5 423535037.8 346337106.3 401454937.4 356162907.5 358664542.9 362181743.1 355272890.9 412466932.5 370769628 261591460.7 390784793.5 350943452.5 412793962.7 358061674.2 354446049.3 356869792.8 355498708.4 351312408.5 414965205.1 391188929 349426045.3 383073512.9 369181320.5 540649226.6 373073509 369981036.4 384539170.4 368597215.9 359034696.3 340385055.7 412015525.5 478287726.9 366470727.8 363878266.8 314178865.1 249591959.2 353880477.5 181042365.1 361971477.3 356305783.7 381865269.8 402545588.2 363056240.4 345604521 313252822.7 412382277.4 376762641.3 371615598.1 389119068.1 379124637.8 441680555.4 486970194.2 376284745.4 375328174.4 409226739.6 399536241 382910701.5 402365987 401183793.9 337671693.3 221186893.6 398387420.6 397981674.5 402191335.3 385641166.9 412496102.2 409839733.5 370923855.5 348587891 375549488.7 363535422.6 365882868.1 397596478 349115190.2 387142385.5 370486510.3 355717801.9 371890791.1 346502744 360447803.4 392409719.7 384757935.5 387924329.4 377059834 245650736 270280994.7 291007857.9 285886158 390374740.2 424250962.9 405277190.7 407641867.3 419206838 414499140.5 391351215.8 384090933.6 401472972.1 403143152.1 387292172.5 402315478 386754330.5 414085642.7 388566638.4 384613974.9 359078984.7 391300901.8 385621121 396937183.9 305783698.2 298554799.7 386912420.1 386905735.9 407999575 380060075.3 352784796.8 374470331.4 374684355.6 321460938.2 359664746 354830466.5 572697010.9 356368920.7 355144061.1 380899429.3 377297024.4 376704754.5 376566898.7 384250194.6 355619681.9 280223576 270913776 246946375.1 364794778 196.8652_57.8 - - - - - 196.8652 57.8 4 196.9614_49.6 2272069.7 0 0 0 0 761107.3 287193.7 336140.8 1542460.4 2289944.6 614796.6 1308735.8 1292682 1081862.4 1196468.7 881019.3 1007554.3 2852878.3 3570278.1 2170160.3 1210656.5 1435894.9 2538259.2 1240640.8 1133825.3 0 0 1591665.7 917252.1 0 0 2710230.6 1444560.5 947933.8 1682688.3 1075883.1 1032808.4 1797578.7 1256547.2 1309483.8 2200894 2114622.6 1002284.3 5083699.4 4156152.7 1703621 2136198.1 911352.9 6182643 0 0 0 0 0 0 0 503529.5 0 4781408.2 0 0 2816964.3 2791813.5 609356.3 1898658.7 0 0 1418590.7 679044.2 1893484.9 4061666.1 2469343.2 1192827.4 513421.9 0 0 0 4172662.9 0 0 0 0 0 1250595.1 2798048.2 0 2301602.2 381253.6 0 2250057.5 0 323259.7 0 0 1158559.1 1218101.9 2494445.6 1243617.5 0 0 0 0 0 0 0 0 0 0 0 0 4594157.4 0 2467678 0 0 2517542 1726655.1 907000.7 1757484.4 0 4509933.6 2348788.8 698177 0 0 0 0 0 831335.1 1800589 854944.9 1396380.7 0 768278.7 2866433.4 1003728.7 1058821.5 0 790785 1020687.2 925225.1 1515148.3 1140635.9 1245254.1 3925961.9 833263.5 4896831.7 0 0 0 0 0 1898108 0 0 0 0 0 0 0 0 0 0 3118609.9 3301862.1 1867798.4 349177.1 1719136.3 3725232.6 6178.1 972866.2 2166053.7 1245020.1 0 0 0 336729 0 3037585.7 3008405.4 0 1329048.8 934583.5 0 0 442507.1 3902144.2 869412 3071146.3 168840.2 2956589.1 978066.8 1408102.2 852020.8 2031596.2 2339749.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2309358.9 5939679.4 1113049.3 2719851.2 809282.6 1296924.6 1142533 2054805.2 1100064.2 907426.1 0 0 0 0 0 0 3263215.8 0 1121477.4 0 0 1579974.3 0 598471.7 1095759.4 0 526880.1 2042200.1 777842.9 2164262.3 2996145.1 3602976.1 1199922.7 0 0 196.9614_49.6 C03076;C04706;C04729 4-Bromophenylacetate;4-Bromophenylacetic acid;cis-2-Chloro-4-carboxymethylenebut-2-en-14-olide;cis-2-Chlorodienelactone;cis-4-Carboxymethylene-2-chlorobut-2-en-4-olide;trans-2-Chloro-4-carboxymethylenebut-2-en-14-olide;trans-2-Chlorodienelactone M+H-H2O;M+Na;M+Na Multiple NA;NA;NA 196.9614 49.6 4;4;4 196.9735_22.3 0 0 0 0 0 0 0 0 0 211686.4 0 0 0 0 1656271.1 0 0 0 0 216429.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225493.9 0 0 227834.1 0 0 0 240545 713781.8 0 0 253403.2 291122.6 286454.4 0 0 214760.1 183119.7 224952.3 220074.3 283096.5 189281.1 260756.1 0 329364.2 193526.5 0 149261.9 0 186153.9 229011.5 168974.8 205507.7 2042362.1 0 196045.6 0 0 209658 246520.4 184226.5 0 248297.2 226409.5 0 185202.8 158087.6 231489.9 0 252768.8 226527.8 209355.1 214160 181335.9 224248.4 259115.6 1285231.9 324005 184013.3 201092.3 259286.1 131285.8 114392.4 90549.8 91387.5 675180.6 39205.2 148297.5 80896 428028.8 65829.9 77228.8 584254 67808.8 56397.7 56544.9 0 101922.8 53673.5 66644.6 0 86421.7 136905.4 531591 0 1001388.5 746629.2 141003 90557.1 83699.3 1706673.2 78357.3 740646.1 73132.7 36153.1 1060455.4 1223817.2 838160.8 223439.4 43052.1 67092.6 56992.3 51561.4 839728.8 1554304.8 829100.3 62901.2 0 87528.5 121329 399972.1 249976.2 342512.3 293976.4 292952.9 234218.8 250735.4 281132.7 215996.7 237656.9 264597.3 231780.1 211487 286835 144002.5 271872.9 202682.9 0 1584781.6 0 195678.3 207827.4 0 0 312912.1 268883.5 0 256100.1 0 222646.1 255987 0 0 317141.5 0 0 0 0 0 0 0 0 182114.3 127434.1 240613.6 0 0 0 0 265778.9 193452.1 145364.4 126116.8 0 129515.7 0 174221.9 151663.4 150889.8 0 162659.8 159541.9 900942.8 170579.8 165081.4 161594.2 89373.6 149197.3 0 0 1671189.7 0 0 150594.9 146297.2 0 0 0 148061.9 0 0 0 121803.7 133955.2 0 244632.3 1234089.7 0 0 133846 0 149230.7 0 1295103.6 173097 262830.1 177739.2 170687.7 196.9735_22.3 - - - - - 196.9735 22.3 4 196.9837_44 3971599.7 10033770 5036918 833120.1 6110627.7 2453061 1214967.9 2067311.1 7287375.1 7788884.6 3585919.9 1675597 5387729.2 3019847.2 2862307.4 3908068.4 646702.2 9873492.6 15808568.6 7576900.3 6510996.3 388297 1169537.7 997154.2 1294356.2 2810087.9 5327460.7 11867698.9 7338690 986112 1621908.1 2103201.7 2035574.5 3581075.8 6477577.9 1622539.6 1523002.5 1179826.2 1751529.1 5147372 3951376.2 6391999.8 7151883.4 5583879.4 5042598.2 3460995.1 2983369.3 3634055.3 3271257.7 5116647.8 6623802 12081468.3 1532746.5 1987391.4 2590490 2638788.3 2068676.6 3356696.3 1647032.7 2903083.9 2843151.9 5898020.7 3023664.8 1576176.9 1743143.1 2576832.9 3878946.1 4385717.6 4203684.9 4012925.7 5951921.9 7044092.9 2443577.8 3994794.4 4582166.3 4563602.2 2164448.5 2359534.4 3059096.8 4278190.7 5723349.2 2526129.8 2922969 3170426.7 1616992.4 2796730.7 1992401.1 2551217.9 2976731.1 11946491.1 0 4508475.9 6641299.3 1814115.1 5101558.9 3148462.6 18554636.5 1600157.9 7298193.3 8470758.3 9468221.4 3168056.9 1296876.8 1803072.6 3411542.2 3707819.1 3420529.5 10072810.8 1014150.8 4761419.9 2119480.1 3469325 4799316.6 5620697.7 2588820.4 1693335.5 1250266.3 1520457.6 7361816.7 1468394.2 2688855.5 2694869.6 3131228.2 0 1927994.5 5232900.6 13875800.7 2359732.1 7715579.7 5112642.8 2543994.4 2715861.4 2180082.2 2373410.1 1970855.9 1146887.3 7568428.2 0 888136.7 5125791.6 5988072.3 8139363 1896995.1 4515828.9 1842114.7 4171610.2 6794785.5 0 13014547.7 4841304.7 7443632.6 8536251.7 1667097.5 3484548.6 1420191.6 4593864.2 1775613.5 1139853 3045559.9 3926772.6 2050218.5 3010316.1 8840579.9 3472149 7582282 357428.3 2683883.2 4526074.8 5307240.5 3135446.7 3307188.1 10282742.7 6146739.1 0 0 15632438.5 1905915.1 2848268.5 6955413.4 2397188.8 1758418.6 1441818 2502725.2 1367015.3 6555549 2784298.9 7104723.3 6342998.6 1258863.9 1502657 2487207.1 1124654.5 2536610.9 7440267.1 1397461.8 4259941.8 0 0 7363734.8 6625042.6 0 0 2075054.7 3879143.2 8711553.3 15733929.2 3174147.3 1832904.5 3416919.7 4593621.4 3696327.2 2180348 10624912.7 2125951.7 3377473.8 1038384 4411983.9 2887908.5 3402646.8 11101288.4 3829603.1 1935477.7 559129 2827833.9 2540149.2 2411349.9 3103450.3 2302500.2 2583014.5 6671816.9 2838514.2 10405327.1 1571584.9 1423009.8 0 2458486.6 3015881 1961182.2 4478000.7 3224618.6 9546440.8 2997712 4617603.4 0 5340871.3 6344852.9 1066753.7 196.9837_44 C06367;C17946 1-Carboxyvinyl carboxyphosphonate;Carboxyphosphonoenolpyruvate;Carboxyphosphonopyruvate M+H;M+H Multiple NA;NA 196.9837 44 3;3 196.9945_294.5 1696563.8 2170776 1697622.8 1661761.3 1432578.9 1785838.1 2734317.8 842551.5 1713893.2 1086912.8 1727124.5 2008914.2 2104884.1 1559263.1 1706397 1546997.4 2413624.7 2275238.2 2117424.8 2082970.4 2764542 2463345.6 1891369.9 1373894.3 1518706.9 1321175.2 1209147 1491392.4 1632258 1698598.1 1551296.3 2213413.1 1665722.1 1937993 2836984.4 2105004.7 1849514 1781196.2 2124631.8 1292956.3 2168302.9 1697306.1 1555826.8 1524757.7 2083793.9 1721141.3 2029328.3 2137744 1406764.5 1112333.1 1214095.3 1124568.8 1106382.9 2092282.4 1253848.9 1779283.6 923733.6 2032154 1900043.2 1855260.3 1087431 2284435.3 1561368.4 1436446 1526355.7 2363896.2 2491006.1 2645559.7 1681004.6 1549250.3 1713537.2 1646327.6 1786611.9 1755033.9 1440648.2 1012763.8 1489271.4 1224057.3 2156963.8 1383107.7 2153370.6 1591988.8 2390657.1 1875455.3 2186681 2256135.2 1123446.8 1793309 1981547.8 2167229.4 1692483.5 1444999.7 2256250.7 2023719.3 1844242.2 1931232.9 2144709.3 1368473 1108004.4 1363190.6 952269 1079990.2 1114100 1880627.1 2204806.4 2546744.9 2542955.8 1686834.9 1674144.2 1876429.6 2013575 1611855.3 2296716.1 2183426.9 1580844.4 1791871.2 1913999.3 1960760.2 1998051 1953852.4 1579440.5 658083.5 2178923 1331739 1175665.9 1697000 1322717.7 1733923.6 2154115.9 1850600.9 1847672.8 1789734.9 1815006.9 1712136.5 1502879 1624945.4 1624152.1 1822748.3 2311734.1 1777359.5 1834068.8 1712343.5 1781006.2 2365037.3 1764367.2 2377849.9 954226.3 1477148.5 1025060.6 1627032.8 1788886.7 1408793 1968806.4 1977977.5 2494067.9 2056542.9 1640507.4 1686445.2 2416202.5 828692.6 1894147.6 2023429.3 2589018.5 1947846.3 2058665.7 1772569.5 2467465.9 1789090.6 2119131.1 2189553.8 1970146.7 2170050.2 1033449.2 1102315.6 1264314.1 1206137.5 1680432.1 1639944.3 1620458 1269942.5 1633577.3 1518859.8 1502675.7 1853324.3 1853039.3 1445394.8 1617047.4 2000029.1 1558245.5 2049551.5 1496629.3 1428798.5 1310772.6 1254746.3 1718922.9 1358584 1499009.1 1023637.9 1369666.7 1715820.5 1336909.1 1277051.5 1776569.9 2091770.7 1632443.4 1758840.1 2026108.7 1960009.1 1701140.7 1525227 2355813.1 1513062.7 2668849.8 1916419.6 1092249 1581257.4 1899963.3 1431562.2 2063600.7 1702553 1832446 2012710.5 1330180.9 2047438 1607320.8 1718385.7 1589637.2 1813480.5 1444396.4 2038885.8 1135441.7 1207433.4 1355857.7 1849695.4 1688691.8 1890740.5 2301201.6 1891855.2 1976571.2 1451999.6 636683.1 1049407.8 1433893.5 1306880.7 778466.8 1139389.4 1354445.9 196.9945_294.5 C11067;C19115 MC-3761;Chlorfenprop-methyl M+H+NH4;M+H-2H2O Multiple NA;NA 196.9945 294.5 4;4 197.0007_20.4 20644072.1 5392597.8 4094586.8 3685991.4 2754279.3 2816558.8 3156111.1 4156488.3 5146403.7 2848207.7 3831471.2 3138655.6 3616491 3416624.2 3553798.8 2701367 2866902.1 3013545.4 2900701.4 3300299.8 3175606.3 3452434.9 3333197.7 4708323.3 3193087.6 3268930.9 3616620.5 3541829.3 3451466.5 3154999.7 3078233 2913236.7 3189866 3523693.1 3739443.7 3184142.3 2399038.2 3138881.8 3294803.3 3529247.5 3114046.3 3076863.8 2783745.9 3129801.3 3282827.3 3258891 2682326.8 3212500.4 3398731.5 3414521.3 3686385.6 10827399.2 3479700.8 2946892 5751703 1516517.4 3267217.3 3447820.3 2285641.5 2869323.1 1975728.4 3086015.1 5465605.5 6308889.5 3212996.2 3403954.3 2348964.1 992941.1 2938691.5 2506330.4 2244165.2 1334114.4 0 6078306.5 8370534.5 6472505.9 8070766.1 6746059.4 985898.5 4262730.6 323779.6 2579632.2 1467056.7 3053100.1 3695794.9 2365395.1 2319644 4034961.3 3018036.4 2793849.9 4532646.8 3357606.5 2747915.8 4750432.5 4700664 2508837.3 5223559.4 3931808 6327540.4 2152117.2 3404308.4 9314195 8645925.2 1806641.7 5802156.5 5297720.2 5807701.1 744831.3 4459480.4 2836780.8 5723156.1 2772581.3 1635464.1 3110516.3 3343124 3420620.6 4407615.4 2976213.5 2267574.6 2698856 3220296.8 2702916 1918917.4 3600482.2 3210616 1812548.7 2040627.7 2003823.2 3127866.3 1619101.4 3124159.5 2775425.6 858404.7 2781804.9 3234767.1 2615072.5 2265700.9 9205497.1 2932884.5 4488142.8 2900195.1 3361236.1 1666190.8 3493213.8 3888022.3 2771140.2 2547805.5 3640398.3 8777488.7 3305477 4530287.2 2838148.5 3300061.6 2453737.7 3159906.8 2261718.8 3110533.8 4910231.2 3616457.8 2804116.6 2967465.7 2742292.6 5275258.7 2395254.2 3317182.2 2636178.1 2349709.8 1693923.2 3674874.6 1984477 4724193.4 3238585.4 4929568.6 6572296.8 4800385.7 3848035 4167019.3 2675280.8 1815564.9 6273125.5 2769587.5 4616489.5 4533701.2 4626277.5 3891642.2 2232422.4 876456.1 3409316.4 2843150.2 2415838 3523392.6 2960046.3 3552366.1 3486061 3036773.5 2929696.2 5590031.4 5158170.7 7754944.9 3420167.9 3408103.5 3094728.1 585153.7 4567378.6 2727093.7 2303199.9 2740658.8 466400.7 4855797.4 3949538.7 265662.2 3310316.3 5144746.1 4442973.2 4976788.3 3317910.9 4620908.4 4157915.3 2474483.1 2642289.3 3649462.7 1248037.9 5537858.3 3345562.9 4512344.8 2489703.8 3877398.4 3834802 1734648 7530982.4 3117252.9 3309834.6 3551552.8 3333291.9 11605249.4 1493545.7 2974968.2 4473509.2 2838470.8 3468787.1 1110970.3 1370492.6 4578366.3 6352719.7 4780755.1 4791656.9 3376429.7 197.0007_20.4 - - - - - 197.0007 20.4 4 197.0131_202.8 0 0 0 0 2090404.4 679467.8 1004480.3 642162.4 855071.9 895292.5 547046.6 880695.8 1580949.8 1053384.3 840649.3 843530.4 1137578.7 1007088.3 0 1009641.5 954930.5 1130120.4 1102372.5 600090.1 1492766.7 0 617107.2 702920.4 1735599.7 0 1321193.2 1294503.2 0 947700.4 1008281.2 0 0 1093177.2 689241.1 1102734.4 1086069.4 877646.7 837141.7 2093422.1 2134810.4 1906715.1 2696975.9 1973976.8 0 0 1193610.5 0 0 0 797162.9 899577.5 998255.9 1088624.7 1402151.7 1273982.1 1564848.4 649907.8 1906324.1 1500702.8 1718883.6 1466501.8 1454000.8 1229236.9 1834461 2092741.1 674702.2 1394165.2 1450159 1779102.3 743376.8 0 1064215.7 1696859.1 1100025.4 1575388.9 673288.6 2560133.8 2629820.6 965264.8 1317423.4 1343748.3 1116824 1261792.8 1049115.4 756799.5 1288928.6 344838.6 973712.3 1148995.4 937450.9 1055287 1098638.4 465003.5 336105.9 0 0 0 0 588674 1365870.8 1262410.7 1629095.6 1190017.9 1016470.2 1768700.6 1344188.5 1305286 1110452.2 1481182.5 214685.9 1146880.3 0 0 897651.5 980548.7 688251.3 0 793413.9 261829.6 1317321.7 642701.8 2490497.4 1230919.8 358700.7 1462998.1 787046.1 0 1473942.8 945418.2 725582.1 0 832277 0 1074515.2 1799223.8 1176936 783665.2 1347697 1229098.9 1307502.2 754043.8 850309.5 0 0 0 0 0 128198.8 0 1422210.2 546426.3 948138.7 690663.9 0 1622443.7 769842.4 952142.4 0 501533.3 0 1208807.9 0 1291229.4 0 1151171.2 1034423 1069278.3 699132.6 537656.1 0 0 1036692.8 1506128.5 1200822.1 2001148.2 629777.9 1109958.6 524369.2 1766925.5 1846509.4 1075775.2 1210549.5 1174222.5 2033223.6 1134254.3 1054304.5 1702734.7 1398153.7 1133448.9 852235.4 1069738.7 0 0 338294.8 0 0 0 1520236.3 459670.2 1348285.7 1304733.2 1212762.1 1272307.7 1302528.4 0 1289585.1 1099631.5 1207837 2019916 2013283.5 2169951.2 1606467.9 1448187.1 685524.6 1210786.3 1659411.7 1474637.1 0 0 1201260.2 1286434.1 0 1158128.3 891182.9 842275.1 977691 916311.8 173505.9 562579 1392662.9 1005916.3 785914.5 1152297.8 626229.7 817981 1099769.5 725415.3 1165600.2 119893.6 0 503514.9 0 197.0131_202.8 C19268 Niridazole M+H-H2O Unique NA 197.0131 202.8 4 197.0324_201.3 15847023.3 7989706.4 7714706.7 7720578.4 12968190.5 4935389.7 4458832.8 3769130.6 3839141.1 4927497 5575490.1 5597869.1 5328678.3 5035835.2 4644611.8 4358207.6 5245666.3 3830998.3 4945953.6 5448715.2 5004523.7 5031881.2 5754919.3 5604819.3 5324403.4 5879208.3 5842150.1 5984631.3 6917073.5 6189372.3 4060876.1 4111889 4062979 4266746.2 4697387.1 5147898.8 4275225.8 4930033.4 3141291.1 4034829.5 8585469.9 3861047 4768446.1 9200745 11295222 7982216.8 12480197.8 9285694.7 4736795.8 4575084.4 20313546.7 15970400.2 13817793.4 13911873.4 5676914.4 4770472.2 4850927.1 6171173.2 9068581.2 8778041.1 5804568.4 5282651.2 11476750.2 4655544.5 5630537.9 9311385.6 7307976.6 9269318.9 13367228.6 6445822.7 4202343.1 3251628.4 7143450 6942863.1 8921162.8 8935716.9 6700439.3 11233780.6 7311577.1 7443294.5 10084891.8 12955964.8 11161412.5 6481769.1 4850927.4 5092591.9 3773814.7 5438939.4 6435864.9 2972789.1 4742407 4874960.9 1664093.1 4273824.6 5536079.8 5654939.6 3883331.9 3955825.2 3647995.6 7971136 7960259 4138703.4 3957831.4 3205504.3 5318570.6 5257848.7 7473755.1 6480266.5 6091170.2 7155506.5 7363674.1 6532061.5 4719764.6 5656798.4 14257386.7 8402508.1 7792636.5 6038596.7 4219860.8 3548469.2 4608092.2 7046754.3 3051609.9 6097890.1 5752500.6 5388492.1 8922247.2 4749173 5110728 5211287.6 5951999.5 7274979.6 5692875.2 5674638.6 6544678.2 2237660.5 2363692.2 0 2806710.8 14047404.3 4706269.4 2534872.1 6603886.9 3505131.2 3405888 2132197 7412481.2 7332114.9 18946175 13471709.1 14870055.8 1458284.6 1798500.2 3656543.2 6487002.4 1075322.6 3614396.8 4104435.7 3508113.9 6764488.4 5226142.1 4726797.9 5962135.2 2550061.4 2526992.4 6680587.2 7487804.8 8232083.7 3808982.3 2549423.6 7233120.4 5456237.2 4859354 7666722.6 1168240.4 7903939.4 12411435.1 6514111.4 4452905.7 10112791.1 11465555.9 7482609.9 5396675.2 7509651.4 7318194.3 7390948.6 6943497.8 6029668.6 15628849.3 8668724.6 7440941.5 9304601.1 8470858.5 6227000.8 4403068 7489818.4 5141276.6 3721233 6591453.4 12076156.7 7209776.5 6796257.6 8787121.2 3611503.5 8758059 8070967 9566665.3 7399216.2 9439916.6 16569827.6 10335364.9 7758268.9 7694374.8 9047877.7 8274539.4 10935963.1 5903956.1 4734203 7927882.1 5500034.1 10290621.1 5569903.4 7937269.1 8135528.7 9052722.1 4389886.7 10382959.5 5877976.9 3584922.3 6234977.1 2509337.8 2571112 4584981.7 4128990.5 0 5455600.6 2981105.7 4213649.7 2915731.7 3979352.1 3014405.5 1044678.1 4038203.6 2463484.7 2394756.6 5371478.4 6388026.9 197.0324_201.3 C03178;C03314 Tetrahydroxypteridine;Xanthine-8-carboxylate M+H;M+H Multiple NA;NA 197.0324 201.3 3;3 197.0412_71.1 31656236.3 9763436.8 13641690.8 13889028.1 27249358.6 14707189.4 14426164.1 11878238.5 13748144.2 13495774 12889165 14287906.4 17672131.2 14585722.4 14350973.2 12428550.1 13896096 13045639 11631364.7 15380104.7 14448865.6 15055245.3 15136948.4 14373689.6 15642078.2 10843429.3 10874920.1 14384791.2 21482686.9 13427394.2 14407675.8 15036433.7 10042526.4 12544115.8 15422838.5 11250919.9 11874935.4 15051914.7 12043550.5 14745167.7 20814017.7 12178505.1 14372994.9 26241886.3 25071238.6 27002806 29778429.8 24063142.4 10356732 10018776.9 18239708.4 9460356.8 10300826.3 10740890.7 17421299.9 17995554.4 16322851.5 17689229.8 22556605.4 17175201 18499390.5 10987229.6 23187349.6 18786050.4 19270483.1 21765637.5 17553315 18063838.5 24510200.2 25838685.7 9431682.9 16710316.9 18635585.3 19914894.6 10179824.9 10930622.7 21392783.2 26901932.5 18619823.5 23529841.8 17363481.8 29652708.7 31147187.9 17818344.9 16822895.2 16316510.4 15135708.4 15880806.3 17530471.1 12616056 16114496.1 13444979.5 10719134.2 14918975.8 17065431.4 15527034.7 16411317.9 8648662.9 8688078.8 8727283.7 8782818.5 8073034.7 7965558.3 14590138.3 22677493.8 17957493 21939399.9 19177278 20080931.6 22814406 24885461.1 22458497.2 23028961.4 20620790.5 17965381.5 18379980 13901242.1 9870138.8 13543772.3 13444465.9 13151903.3 13060859.9 12960667.3 8206077.4 18843053.9 14779203.7 22148463.4 16468055.1 11010163.2 14294568.8 15126674.8 10891153.1 18633526.4 16909984.5 17916162.3 11056358.6 14331445.1 15279797.8 12861262.8 34346782.6 21798831.8 13618626.1 23486593.4 18550755.8 18377095.3 22230794.6 12992854.6 13129812.1 12357743.4 9731636.2 12577516.4 3432820.4 9993890.8 8771227.1 21217942.6 5932940.1 11276238.5 11723487.9 11962012.4 20459875.8 15795947.7 18633881.1 13623572.4 11950397.7 9814498.5 24449190.6 17075663.9 16742743.3 9339502.8 17218507.8 17650981.7 16815765.3 15503747.6 11673293.3 4861407.7 17294063.2 20026052.6 21458618.9 18051782.3 28943341.1 19580752 19155300.4 14656015.8 20898055 17375191.4 17225019.4 18743942.9 16361557.8 26922626.6 21078177.6 17452444.9 19842262.4 19385987 15132711.1 16307265.3 18505976.9 14695535.4 13126956.3 9641032.8 9497178.6 9931922.7 9329471.3 20370697.8 15542652.7 20478401 19224996.7 20046640.4 21880088 20643776 18693833.6 21224544.5 20370649.7 18490848.7 25787253.6 20592047 23810222.9 21536630.7 19622853.9 19376843.1 18057224.6 20720906 19962994.3 11250546.2 10876450.1 26515330.1 21113429.7 18580726.9 18522639.6 18237635.8 20408759 15452508.7 12119093.1 13921764.9 14840435.9 5502553 13943024.5 13923991.5 14944382.2 10899150.4 14606892.4 13473832.1 10498395.6 13568456.3 6917559.9 6498637.2 6242603.9 13163478.4 197.0412_71.1 C00379;C00474;C00532;C01569;C01904 Xylitol;Ribitol;Adonitol;L-Arabitol;L-Arabinol;L-Arabinitol;L-Lyxitol;D-Apiitol;3-(Hydroxymethyl)erythritol;D-Arabitol;D-Arabinitol;D-Arabinol;D-Lyxitol M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=HEBKCHPVOIAQTA-NGQZWQHPSA-N;InChIKey=HEBKCHPVOIAQTA-ZXFHETKHSA-N;InChIKey=HEBKCHPVOIAQTA-IMJSIDKUSA-N;NA;InChIKey=HEBKCHPVOIAQTA-UHFFFAOYSA-N 197.0412 71.1 2;2;2;2;2 197.0591_106 3030568.5 1934318.2 2063181 1916064.2 3801230.5 1522939.4 1447076.4 1513435.9 1717630.3 1597171.4 1479363.4 1633927.8 1850204.7 1508888.4 1641498.9 1477079.5 1580689.6 3690633 1287598 1663066.9 1640610.4 1674805.8 1543729.6 1740138.7 1618965.7 1600863.3 1337153.3 1619231.6 2045296.2 1527234.3 1530172 1603031.4 1336780.9 1588055.5 1615593.2 1279191.9 1362716.5 1513594.6 1302350.4 1327754.4 1631346.8 1082282.5 1355193.6 2850491 2733145.3 3281604.7 3580362.9 3065330 1139245.1 1547643.7 4727577.4 4058911.4 1075826.1 1289635.6 2145566.2 1990856.3 2032073.7 2282252.7 2663766 2782694.7 2420959.3 1808960.1 2679390.6 1774054.9 2744664.8 2634357.5 2089885 2290414.8 3263000.6 2550401.3 1704026 1751016.5 2378052.1 2614025.1 659934.6 871814.8 1690841.8 2837995.5 2259983.5 2318909.3 2668985.3 3190298.5 3281538.7 2125801.1 1884635 1850224.5 1581424.4 1550926.5 1813047.2 1041317.9 1284533.9 1341050.8 1646306.1 974282.1 1831658.6 1824982.9 1667686.9 877286.8 83909.4 2063205.8 2748438.4 0 861240 874013.9 2870360.9 2203854.2 2712987.5 2603465.3 2207536.9 3103046.4 2305739.2 2443426.7 2325691.1 2532832.4 2169158 1853056.2 1738006.4 1134252.3 1456065.3 1424901.3 1235730.3 1225729.7 1006229.1 1407026.4 1709081.5 1925572 1856249.2 1668360.6 1335605.3 1970231.7 1396823.5 1407621.4 2021567 1947433.4 1783825.7 691159.9 1039361.1 0 823262.2 2450872.2 1645797.2 1085504.3 2005285.2 1683334.2 1731636.6 2092080.2 2117934.8 2127069.7 4954480.6 2606099.1 1804242.5 297849.2 906036.4 1156098.3 1686728.5 311188.5 1632698.7 1667311.2 2060260.1 1848863 1992681.5 2428130.4 1617879.9 1571475.4 1057501 2217939.7 2316220.6 2076340.4 958421.4 2024866.3 2254136.6 1944935.1 1795538.8 1797192.8 822630.8 1840980.9 2789395.4 1927242.7 5299029.4 2864711.5 2501938.3 2114819 1354437.4 2141976.8 2058887 1957841.5 2253200.1 1597839.5 2815279.8 2170984.8 2042708.1 2142078.2 2524573.5 1746297.8 1242343.8 1471277.1 2429045.6 1190102.3 1965483.8 2701773.7 1630629.6 1213516.8 1979628.3 1179573.1 2137759.1 2051585.8 1771429.7 2189218.1 1836081.2 2216391.9 2204006.1 1849570.8 1690907.8 2341361.4 2107304.8 2133516 2226616.6 1879072 1806530.9 1881562.4 1962117.8 2204421.2 2025364.5 1174995.2 2659167.6 2182356.2 1728858.1 2028983.3 1734831.7 1896051.9 1744344.7 5384248.6 1884691.1 1928058.1 0 1649739.5 1419988.9 1717193.7 1453493.5 1647299 1525689.4 1010082.8 1536786.4 1021764.6 1288556.8 1767120.4 5072693.7 197.0591_106 C07723;C16211 4-Hydroxy-9-fluorenone;67-Benzocoumarin M+H;M+H Multiple NA;NA 197.0591 106 3;3 197.0898_69 3297583 3805962 5036270.5 1266384 227812.8 6423587.1 9435536.3 4158853.4 6449467.9 3641112.7 6565695.5 3761252.7 1513368 3496965.8 3480509.8 293519.1 2678349.8 296789.1 2618081 3117669.5 7139287.6 7676473.1 7712680.3 1399381.2 1712290.8 1332400.8 1229754.7 5020288.9 11193183.4 6309153 3198694.6 5018574.2 4512101.9 5360060.9 3470410.9 4952191.1 1060009.8 1380185.4 0 1391121.4 3187538.3 3259233.9 3239006.8 2168109.1 3701578.7 7386004.2 721453.5 0 1161134.9 1011986.5 3111106 5311215.4 4015536.1 3263382.8 4133511 7417270.5 2480663.3 2403556.5 9065054.7 2766756.3 4124499 3402464.2 9916307.9 4398188.8 4695429 1349535.6 5657669.8 3355192 11675545.3 2040237.4 1650739.8 4090029.9 3289149.6 2839502.1 2775016.5 3149835.7 3671444.8 4349581.7 6389412.1 727369 2822221.5 1451908.4 2898208.6 1844827.7 121181.4 4664369.4 200591.2 1498958.8 2384503.9 371033.8 2141443.8 1492819.7 1746935.8 1086144.8 2246873.6 5212624.4 6139130.2 2213067.5 987345.1 7132331.1 3171475.8 3924010.4 1436694.7 5464988.9 3188680.9 2638180 2209420.3 3149009.7 3291962.3 2822288.7 4024650.2 4413361.6 4614453.4 5921142.7 2416026.7 3541209.8 4493909.1 1996605.1 2803681.1 5886776.3 2664867.2 3061896.3 2805843.9 1569863.4 1680154.1 1393157.7 4931652.8 2825983.7 1576815.8 1651875.6 2898936.8 15198265.2 1851488.8 4313775.2 2644551.1 14873964.5 1905569.9 0 6470708.4 3023199.4 3086690.3 3914222 3177853 1265027.4 3432746.6 3137056.7 3253825.7 3425054.1 5468587 3143380.2 3582515.1 0 5407099.7 2614216.6 1715817.6 186055.9 0 6082960.7 3057000.8 2292828.9 1515563.4 7395131.2 591103.9 1007013 4462349 3465270 1292509.9 3700407.4 4122219.1 117532.7 1142308.2 11852984.4 1412297.4 3291675.8 233910.2 4216407.3 1497304.5 3545514.4 4933478.9 2045794.8 5878245.5 2549739.2 3432274.6 4819061 2886000.4 4908234.6 7043871.6 10014140.3 5077130.1 307252 6527170.7 4726375.4 5523534 3564511.1 7628926.8 5104178.6 2004207.3 1463712.5 2996466.5 5165904.5 2016911.4 1868542.9 4960831 4506938.1 2934168.4 5074019.5 2910254.4 3014496.7 5647395.4 2283281.8 3337433 3391006.6 5973033.5 2988731.8 16587907.1 2737971.4 6023233.3 3648978.7 1580358.7 2910171.2 3137541.5 3288669 2470077.3 2417882.1 5162907.5 1834851.7 3740384 14049647 3386110.7 2431822.7 3465310.7 2141992.6 1692442.6 3175219.4 0 1921854.4 4409786.5 1717466.6 1941342.5 2281478 2714286.6 2243476.9 2574091.9 1980469 2865549.5 2446619.7 2351353.6 197.0898_69 C01814;C07078;C07662 Haloperidol;Lomefloxacin;Sparfloxacin;cis-5-Amino-1-cyclopropyl-7-(35-dimethyl-1-piperazinyl)-68-difluoro-14-dihydro-4-oxo-3-quinolinecarboxylic acid M+H+NH4;M+ACN+2H;M+2H Multiple InChIKey=LNEPOXFFQSENCJ-UHFFFAOYSA-N;InChIKey=ZEKZLJVOYLTDKK-UHFFFAOYSA-N;InChIKey=DZZWHBIBMUVIIW-DTORHVGOSA-N 197.0898 69 4;4;4 197.0908_31.6 239112.4 2012245.2 421225 1592478.5 159340.5 787323.7 2052721.9 385622.8 719915.9 2442081.4 1150958.6 1128657.3 479135.4 1791598 487981.7 4822230.4 381001.5 1330252 288640.3 395243.6 360770.5 485944.7 825249.8 1489029.1 299620.1 295280 313921.9 188208.1 211978.2 621150.3 713089.2 661886.6 1643954.5 475515.8 1142595.9 1048417.1 392344.1 1312498.9 278245 849321.1 1653871 1291441.5 382738.7 498961.8 395521.1 190178.1 1977231.3 1804431.3 265724.7 262189.7 352043.5 871390.8 144185.3 546035.4 1481527.8 907867.4 2918271.5 418104.2 1050798.1 1328053.8 956189.2 2115480.1 2095827 160655.2 7098.8 2547483.6 233802.4 86139.4 2428357.4 1387135.4 1984313.7 750504.8 280928.4 0 395846.6 281802 577947.3 2846182.4 0 957882.9 1132429.5 427448.1 1221216.8 182158.4 0 44752.1 182447.9 903429.9 0 1352365.4 121169.3 1491686.2 2498289.9 0 224121.8 710086.2 608655.6 9383.5 408538.8 548500.9 1289343 340247.3 685488.6 0 243072.6 779836.7 927862.8 735182.6 0 493154.8 0 1496662 1939891.7 1226359.4 0 665963.4 0 2289742 0 380603.3 969109.1 0 0 0 758736.8 2556475 0 1451798.9 26039.5 671481.3 79110.4 602458.4 2636652.5 546789.5 14768.2 1434675.4 10877 0 1438203.7 3617281.6 1649742.3 75143.4 822933.6 590635.6 1209446.1 127995.4 652048.4 466245.2 1594998.2 680789.3 304850.4 832348 502901.1 171600.6 2018933.2 810246.5 197164.8 223249.3 266212.9 219103.3 228702.4 1303795.7 928998 230723.5 529163.8 242413.3 94002.3 3630826.4 297438.3 848741 1963654.4 1320723.6 1781514.7 546602.2 496463.9 318987.3 1103192.7 642905.7 889898.9 133215.8 1767991.2 998252.6 4130000.1 2186168.4 839157.1 917757.6 709653.8 1003165.1 183594.5 765373 1956993.1 1007491.3 2128985.7 401462.5 658940.4 262539.4 84767.5 833001.7 1436391.2 1216930.5 327414.6 336938.3 2428769.1 4385790.3 692976 1781649.2 2159789.5 203832.4 1162196.9 1188991.7 193633 814308.1 1110706.4 315900.9 1432819.5 481182 1029434.7 2016310.7 819445.9 242466.5 1427479.4 572958.7 1032419.8 535442.5 3072604.9 293582.2 510115.7 1103867.5 292805.6 0 330792.5 863943.2 296861 300880.5 0 184625 369908.2 934153.4 1602871.3 1101309.1 395110 55986.5 1546147.1 311103.2 320196 327425.9 294121.9 197.0908_31.6 C01814;C07078;C07662 Haloperidol;Lomefloxacin;Sparfloxacin;cis-5-Amino-1-cyclopropyl-7-(35-dimethyl-1-piperazinyl)-68-difluoro-14-dihydro-4-oxo-3-quinolinecarboxylic acid M+H+NH4;M+ACN+2H;M+2H Multiple InChIKey=LNEPOXFFQSENCJ-UHFFFAOYSA-N;InChIKey=ZEKZLJVOYLTDKK-UHFFFAOYSA-N;InChIKey=DZZWHBIBMUVIIW-DTORHVGOSA-N 197.0908 31.6 4;4;4 197.0944_30.8 42028332.1 24189481.8 27792188.8 27830440.6 45886968.2 27736737.1 27743207.1 28171917.7 26179094.3 32453657.1 27806897.6 29195960.8 29561387.7 29520810.1 28971981.2 29359842 27479882.3 30006533.5 28305977.4 28879783.8 31465938.4 29221558.8 29879325.2 30104484.3 30274204.6 24596498.6 24497445.6 31411248.9 28956393.6 27484120.2 30515880.3 28901663 29560121.6 30039443.7 25432158.8 28133457.2 30699228.5 32668034.4 29530426.2 36590022.2 38898398.8 29841014.9 32991393.7 47332586.8 50926788 45640917.7 51259344.9 54826515.1 23878193.8 23668571.6 45688213.9 24419106.3 18308545.3 18844564 38844990.4 33208332.6 32571546.9 38581866.5 28878541.6 36756520.2 32362227 33118805.9 29541085.6 34751036.2 30724473.8 36748406.7 33276485.1 36264253.5 34070304.7 40280850.5 40268124.2 36307152.8 31364504.7 37203824.7 17730328.7 20482449.4 32976548.1 36260294.2 34840063.5 34036730.4 32200098.8 28862147.8 20816674.1 34388770.2 39834224.3 31205949.8 38179437 34385058.8 37653131.1 32351854.2 32596673.9 37292081.8 38540147.1 31341064.8 33556436.8 36430097.8 35343972 21542653.6 19339518.7 27267495 27450998.1 23548880.6 21785205.3 19693511.1 31495641.3 31694138.5 33821679 31529058.3 32220391.2 33832039.3 33376723.7 31055425.6 33735190 34054045.5 35160779.8 36092376.7 34137031.1 33343295.1 33543466.2 34134437.8 32833975.5 37006438.2 32937281.1 24850719.4 37976156.8 34450214.8 25398518.5 36725060.7 32540265.4 34528399.1 32024316.7 34280352.2 40042606.7 35771883.2 37818618.4 29655763.8 29811984.4 12716142 28593519.6 63984885.7 44497733.6 33229859.5 43934847.8 45656630.9 34694137.1 25555534.2 24671765.4 23410854.6 29194625.6 29043362.5 24206207.8 22897181.8 14276288.4 20943819.3 26255118 12115272.1 37519556.2 34407976 38585187.1 33962059.9 33039794.9 35696580.9 37634338.1 39366468.8 35424339.3 35872179.9 34505566.2 41593716.8 20188935.8 34373431.8 38398036.2 37116170.5 35967527.1 23538699.5 20614252.9 34022932.8 37554068.2 24785094.5 29108947.5 34290503.1 37084120.2 40435471.4 36216286 40541199.9 40365196.3 39696667.8 39366348.2 36305819.4 36270896.2 34538353.9 36908355.6 36460096.9 38606034.8 35583457.6 27436639.7 32271023.8 29961315.1 16605731.4 29973786.2 32016040.7 25704034.6 23161968.3 32399735.7 29413883.4 33998069 41857902 32760328.4 31867583.9 33610458.2 32150845.8 35311890.1 33654564.3 25390877.8 34127596 34218708 28353258.2 35120204.1 35032912.7 32936645 35610247.1 34470651.9 34456874.8 24335287.7 23228064.5 37130382.6 34989524.3 26642100.3 33129684.2 35231401 42246112.5 36395310.2 39550117.7 34655844.4 38736272.6 0 36386161.7 31394784.6 36111071.2 32849450.6 36144714 34401856.2 34316413.3 34811664.3 22105846.1 23734191.9 30491728.1 40553239.5 197.0944_30.8 C14763;C16014 trans-4-Hydroxystilbene;(E)-4-Stilbenol;cis-Stilbene oxide M+H;M+H Multiple NA;InChIKey=ARCJQKUWGAZPFX-OKILXGFUSA-N 197.0944 30.8 2;2 197.101_88.6 32933430.4 23990713.4 36855486.4 30390032.4 19504836.3 29707030.1 24866127 26038971.8 23346358.6 16282124.6 31613760.3 21372607 19803712.6 26624254.6 22555262.4 23078367.7 27769239.5 18062431.7 35495078.2 28525346 22014749.1 26920908.8 24385225 35530428.4 24699645.1 31455358.5 29715672.5 7023551.4 19201963.6 31176025.1 35451623.5 25578182.9 29437674.4 21979638.7 32058599 29214701.7 38167945.5 23072640.6 32230426.3 21129026.6 27308852 25427154.1 22356232.2 27874392.9 22220235.7 29494953.5 15669671.5 10933695 27645109.6 28881740.4 24518343.7 27544017.6 38277036.5 38678751.3 25145169.2 19683290.1 25534554.5 26751502.3 16771868.5 18766377.3 16538885.7 32372329.6 18483767.1 22029563.5 20280930.5 29781553.1 23064275.1 30310713.7 17317666.2 24286561.6 33497369 21219844.6 21474027.8 21753061.9 35936454.1 39779543.4 23318101.6 20200750.8 23163247.6 21287558.6 24369013 19818096.1 27911309.9 28525561 26340031.1 27911999.4 27684272.7 28725952.7 21635930.2 24351181.8 24331980.8 24997528.2 9505977 19894840.7 27821123.9 31640548.7 20216263.5 34790008.6 30614059.9 28757773.3 24313177 32367123.4 29383226.5 27331280.7 33360479.6 31372048.1 28586174 22592120 19920804.9 28769188.5 28780468.5 29890402.9 25426492.7 24076142.6 24933447.9 20068316.2 29796415.7 37411898.5 21116106.8 24044939.2 20019329 38902292.8 24482492 29608853.5 26282686.5 15150196.3 20240912.8 31495860 24792824.1 26056721.5 21088471.7 18862325.6 23512463.3 27986894.1 21305000.1 22659980 29466906.3 43253831.5 25263451.6 24169821.6 23920381.1 18933991.1 19525307.9 22390338 23493918.8 19229140.6 39968440 41979383.2 32339793.2 22838101.8 43871700 12792458.9 16938999.1 19974244.5 15354155.9 19183618.4 22690753.6 24592452.6 19898933.5 22798736.7 19318159.4 20477018.7 22363140.9 26437835.3 27377587.2 25943496.4 21416930.8 24682015.2 29275905.4 27480435.8 28194984 26903354.6 22316269.9 34971747.5 18286260.7 33894878.3 30579637.5 28526644.8 31421620.1 25422484.1 33669869 21093852.2 24847965.8 29121949 36286744 29707708.8 30351542.1 29468212.1 26307012.4 20541158 27057372 35290887.6 26373085.5 33512703.8 26075694 29153960.6 38790407 39567766.9 24476749.2 21776239 29584074.4 27902353.9 27867837.4 22755408.7 32707414.2 34545664.2 19486700 28985443.2 27541363.7 27789236.3 23979594.3 22353529.5 13196200.9 38969362 37386014.9 28687293.7 31896285.5 18765975.7 27909344.6 29735384.8 27158184.8 27489778.3 32831712.9 28801409.5 29834930.9 27241239.1 45622624.6 29268344.3 26879055.4 24878916.3 24628041.7 6861434.4 22231380.4 31472789.1 24620993.4 29465988.5 20362153.4 32246387.4 25595816.9 20277957.2 20881871.2 26083250.9 26794716.6 28794032.9 27423146.8 20248395.1 25875936.6 197.101_88.6 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+Na;M+Na;M+Na Multiple InChIKey=ODKSFYDXXFIFQN-BYPYZUCNSA-N;InChIKey=ODKSFYDXXFIFQN-SCSAIBSYSA-N;NA 197.101 88.6 2;2;2 197.1173_229 1254801.5 1061091.3 875315.4 479853.3 708601.4 992018.5 1076995.5 543781.8 753681 857678.3 411152.8 896488.2 619719.6 785036 998220.7 808215.9 1015442.7 1021937.2 1362776.6 691006 945692.2 974220.4 565932.2 1013191.4 1054388.4 1414491.8 651032.6 666845.3 950824.3 835058.2 1036490 712152.5 700439.9 869596.1 718550.6 1623222.5 764388.7 728688.3 1602788.6 858709.2 900619.3 1193534.7 1487990.8 670672 1159495.9 1029246.3 968080.5 1059184.9 379007 1355089.4 1154412.9 1404561.9 802100.3 800121 994472.6 921114.7 707426.4 614766.2 838160.9 1359829.6 1008553.6 1019791 909852.6 420283.6 867603.5 820294.6 683166.2 1028984.3 794791.7 623262.9 854334.9 1292978.5 711996.5 776237.3 890934.8 825035 1187358.8 635128.1 908400.3 692989.5 1665664.6 1006509.6 835859 1270650.1 1289524.7 831302.8 967222.1 815731.6 1010188 1284025 1063707.7 496885 607002.9 574074.2 1075314 451252.5 941615.5 424581.3 0 1492488.1 877463 1308600.2 796646.9 791364 1318439.8 642382.2 834137.8 639866.2 904850.9 978199.1 1242277.2 858420.1 564488.2 754229.7 785812.2 1259402.6 663052.4 580491.9 732169.8 1201833.2 658775.8 818842.8 1058922.3 1324586.8 1137083.2 751140 912360.2 719859.4 514140.6 1204101.5 1203435.5 1239198.3 866765.7 847934.1 585765.3 949061.5 1093212.4 1688126.1 956145.7 505236.3 862682.6 769712.9 981831.8 959845.3 704168.6 1214574.4 1786606.8 693394.4 0 856959.5 448648.8 1085928.2 741964.4 1057865.1 1131302.7 530984.3 841904.3 1097978.3 1456604.9 1212155 698823 370336.2 1012107.4 796017.2 564179.8 798772.2 690224.8 1026243.7 810086.6 596794.2 857613.2 1593021.6 827930.1 939122.9 605608.9 758744.4 1018200.7 415600 1074902.7 824556.7 902518.6 955984.9 1080537 659500.3 1242916.8 1221585.2 1075166.6 1075488.9 992318.7 1069227.6 820504.5 1046076.9 707999.5 895536.4 1380565.8 557253.4 614700 1443433.2 1509054.1 448616.6 1361693.3 658992.3 1407625 808590.2 1035165.6 874244 1395493.7 1198600.9 779087.2 671514.3 1086780.9 1057712.4 1115342.5 1120469.3 622342.1 727838 1506858.8 635088.7 1135117 1111518.7 1039911.6 689750 0 909685.6 1064381.9 672245.5 984698.7 1165698.4 762825.4 1051183.7 663022.9 1263297.6 859476.6 820452.8 1086728.4 792566 365032.5 818173.2 1753210.2 789384.4 1030156.8 537819.7 1279901.1 1037774.7 987850.8 856908.1 667767.3 197.1173_229 C00933;C06530;C09239;C17004;C20512;C20636 Sinapine;Sinapoylcholine;Cupreine;Sarpagine;Kalihinol A;Tryprostatin B;Deoxybrevianamide E M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2H;M+ACN+2H;M+ACN+2H Multiple InChIKey=HUJXHFRXWWGYQH-UHFFFAOYSA-O;NA;NA;NA;NA;NA 197.1173 229 4;4;4;4;4;4 197.1286_31.2 14608676.3 12682716.7 13045058.5 12696351.4 10138585.9 10218329.6 10543338.1 17507742.4 15910391.4 36027851.5 17861251.5 14929108.2 26618309.8 15189925.2 15966615.2 5649304.2 9245029.4 14336008.3 11725081.1 12646884.5 29992151.4 18355226.4 11713630.7 18012705.9 11552638.9 14027382.7 14459177.4 9472044.4 19386520.3 20146343.2 10539022 19249594.2 14410507.8 24266984.8 14930840.2 13773931.2 17234870.5 11416540.9 9299775.4 38985904.4 14323257.2 16566546.7 16149160.4 10656133 33403835 11818188 6089671.3 8541543.4 13617623.3 13416444.7 14274019.2 10948713.5 12256566.8 17829752.5 11938797.6 18068752.9 14363755.7 14895229.4 12324880.9 28521267.2 19867869.5 9018790 17025061.4 11053575.4 18200862.1 17385799.6 19979666.1 16371723.6 15763988.7 17822053.2 8882534 29373221.3 6041527.2 1776389.2 14578975.9 13493022.3 20997980.5 8266693.4 21331721.9 15816391.2 12439181.6 14427911.2 16412648.4 4121622.6 17421468.4 18511440.7 13306842.2 19039681.1 34604355.9 12603325 22472884.3 10731174 23235155.4 1221751.4 5764199.1 20066819.5 15671027.2 14475187.8 12609983.3 15871620.6 12405933 11019460.9 12201537.5 10056134.3 12912270.1 13985027.2 12430202.2 18801833 11872501.2 11617451.1 12472770.4 30214089.4 9237246.2 22021627.8 26358333 19953386.9 14084303.9 19797369.7 24085575.2 16619750.8 9123557 26410040.7 15938417 11861812.7 26903583.3 16924115.6 12366535.1 17224933.1 22524413.9 8102637.9 23074588.3 16706093.5 20444725 28407677.4 21393797.5 28193074.8 12777310.1 427567.2 20862784.5 6447049.6 14192923.7 28219206.2 10865452.6 14228764.3 15922779.2 10380361.1 12500805.2 9295398.2 9123438.7 11380623.6 13501155.2 13467437.6 11881592.7 15394522.7 10917863.5 4746669.5 5885503.1 16887327 21115986.1 16108756.1 5588395.9 14347467.7 19060791.7 13135963.3 19720216.5 18651101.2 14411968.1 9515696.1 11758567.2 4821934.2 10627351.3 26448755.5 5841639.7 13877749.3 13659166.5 26411986.8 21422429.4 16095009.6 12031347.5 32525508.7 12775840.8 20050555.3 9456189.7 28446145 14691637.2 22540261.1 16883529.8 27658890.3 11920637.4 5476081.3 14903520.2 20248920.4 13596594.4 16541277.9 17816659.6 31136609.3 16085243.3 8504091 15388126.9 13888320.9 14204161.6 13555735.8 11662587.2 25766426.4 11787712.6 12290571.8 7940865.2 24036209.5 11715096.5 13695459.9 20514984.9 19021954 17224093.6 7915180.7 18008061.8 17789950.8 11938370.7 10802090.6 11677300.5 12407569 13508992 8735159.3 13324292.5 13281189.2 24060429.8 9946671.1 8098197.9 19785247.6 13636037.3 39752783.9 10275831.2 41553159.5 12058496.2 14722895.8 7483532.4 20595215.6 15172672.1 13202703.4 18628271.3 25858328.2 18839163 8911985.6 13312391.3 12996639 13954991.8 14536216 20137691.8 197.1286_31.2 C13311 Fasoracetam;NS 105 M+H Unique NA 197.1286 31.2 3 197.1537_24.4 1197610 4357615.5 244868.3 269164.4 3201567.4 5109514.2 3503475.5 3005456.2 4503502.2 6647926.8 3983407.1 2900315.4 1625330 1832823.8 2115688.7 1217975.1 2523945.2 4250155.6 3876589.8 3112823.9 4465348.2 3803840.6 3318743.6 4231872.1 2971471.6 134924.6 93285.9 4115217.4 4296422.8 4043557.9 3666777.4 3506611.1 5624998.6 3697523.3 1754644 3334327.7 4991447.1 4270325.9 4869142.3 3377242.7 3012403.5 3421986.6 4170529.9 2377640.5 5506870.2 6172927.9 3331065.6 5119737.4 92248.4 106255.2 251055.9 311175.9 213655.8 6768565.5 2973091.2 3283693.9 2535122.2 2803502.3 3347795.9 5075472.2 2522577 4984794.9 2756387.1 2974443.4 2151868.4 5003016 3017322.1 3416415.7 4535520.3 4261929.1 5129071.5 3030848.5 4859671.2 2292586.2 357282.7 598030.1 1491198.5 4722864.8 4105891.8 4079672.5 3421130.7 2720448 2863521.7 1964832.1 4564313.8 2613099.3 4649425.1 2119643.2 6433006.9 3567265.3 2235622.1 3351781.6 2979998.7 1783480.1 3573641.4 4455702.9 5879575 247500.7 171927.8 600727.6 215720.2 554232.1 313439.8 2373454.8 5025832.4 4313554.9 3883311.3 2532576.5 5565693.7 4802505.4 3532801.6 3211135.5 4326847 2575946.5 5320084.6 2561474.8 4156992.2 3457110.4 3050869.8 6955329.4 1843762.6 4351280.6 3629659.8 472867.7 3606452.5 4240348.4 1741036.2 3361135.8 3498246 3963395.5 988267.7 5587875.2 4711572.8 4970796.9 2003433.1 4162557.6 3028239.5 556789 6231061.2 4047759.2 3538768.2 3252027.9 2599523 2009497.8 4394500.9 3435222.6 497587.5 411985.9 765708.5 1029117.6 1007432 1111773.1 3881930.1 1818245.2 3318561.2 2848086.2 2567265.9 3746925.5 3218043.8 3316623.7 3365567.3 3019743.9 2184722.4 3926861.3 3131142.4 4708370.2 4046212.3 2949291.1 9103608.3 3102768.1 3620389.3 2710264.5 2934191.6 1009990.7 986769.2 3939163.7 3628297.4 2586478.5 3359865.4 3320813.8 10542751.5 3237090.4 2774497.7 3918542 2886172.4 3245332.1 2749393.9 2820314.5 1633081.3 3395931.3 3759467.9 3161395.9 5264814.9 2204866.4 4584260.6 2793557.1 1109409.4 1223498.8 1251279.2 550302 753877.5 439380 3467692.7 7765829.9 5202738.5 3562042 4257016.3 2989623.2 3399427 3455537.2 4125695.7 4303820.2 3670305.4 3692378 3375577.2 2605670 5404701.1 2368671.8 3520184.7 5796274.6 3329732.3 3805826.7 815874.5 471935.1 7726606.2 3918129.8 3538861.3 3047622.1 2478088.1 3050721.5 3119120.4 3672489.3 3542725.3 3005584.9 521342.6 3114585.6 2170180.2 3925920.7 4617181.6 4277882.7 2549321.7 3928936.4 2882359.6 478959.4 620403.2 701930.2 2225034.8 197.1537_24.4 C08486;C09837;C09861;C09863;C11338;C12300;C12301;C12302;C12306 Ethyl(EZ)-decadienoate;(2E4Z)-24-Decadienoic acid ethyl ester;Ethyl trans-2cis-4-decadienoate;(1S2R4S)-(-)-Bornyl acetate;Geranyl acetate;Linalyl acetate;Bornyl acetate;(1R2S4R)-()-Bornyl acetate;alpha-Terpinyl acetate;p-Menth-1-en-8-yl acetate;beta-Terpinyl acetate;Cyclohexanol 1-methyl-4-(1-methylethenyl)- 1-acetate;gamma-Terpinyl acetate;Cyclohexanol 1-methyl-4-(1-methylethylidene)- 1-acetate;p-Menth-4-en-1-yl acetate;Allyl cyclohexylpropionate;2-Propenyl 3-cyclohexylpropanoate M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=OPCRGEVPIBLWAY-QNRZBPGKSA-N;NA;InChIKey=HIGQPQRQIQDZMP-FLIBITNWSA-N;InChIKey=UWKAYLJWKGQEPM-UHFFFAOYNA-N;InChIKey=JUWUWIGZUVEFQB-BEYHTBJANA-N;InChIKey=IGODOXYLBBXFDW-UHFFFAOYNA-N;NA;NA;InChIKey=TWXUTZNBHUWMKJ-UHFFFAOYSA-N 197.1537 24.4 3;3;3;3;3;3;3;3;3 197.1649_28.4 5232464.1 0 0 0 9676693.7 6078413.5 2479429.3 3001591 1243134 1682013.4 4368839.1 2584990.2 2946997.7 0 2952119.2 1714600.9 1818253.2 11309139.6 3418959.9 4410519.9 1414625.9 2461086.1 2344452.4 5326770.1 8807600 0 0 0 4248159.8 2789710.2 5356929.5 3280262 2955130.6 2331164.7 4008343.4 4642008.3 1942856.5 5922754.1 1953231 9140891 2197405.9 2022588.3 2919563.3 4872156.4 2840821.3 4377395.6 1728231.7 2088062.5 0 0 0 0 0 0 2054108.9 3578609.3 1994080.4 2395897.5 0 1399567 6726315.8 1829154.3 3516041.1 2303424.2 2953416.1 5712729.1 0 4116678.6 5148074.1 2844459.2 2707713.7 3123896.8 0 0 0 0 0 3663867.2 2160207.9 2728049.7 3728888.7 1929556.5 13965180.9 2859756.6 3150456.7 0 3726484.7 2469928.1 6617161.8 1423360.3 0 5677058.8 2565258.3 3652083.4 3296192.5 2255374.7 5737624.2 0 0 0 0 0 0 2275846.2 5777182.3 7486678.9 2968917.5 2677591.6 2256688.1 2139674.1 0 3747607.8 5306832.3 1849334.5 2613786.2 0 2006189.1 10827421.3 6455675.8 3082542 1761837 0 2174003.2 0 3020669.1 8905001.6 0 2311921.8 2517821.6 5914076.3 2283427.7 6851927.4 2745982.4 5669123 1441525.9 4979655.4 1970347.8 0 2361799.9 2643570.5 7326694.4 0 1493767.6 3148611.2 3180178 4437900.4 125996.1 0 0 0 0 0 9506728.8 8695596.4 0 7304865.7 2121457.7 2314750.8 1813128.6 0 2972021.5 1182391.9 6970475.4 3147383.8 3334387 0 2626727.5 2886178.9 5476819.8 2418597.2 2207149.3 0 6038995.3 0 0 1870581.2 0 3338742.2 6734773 1348540.6 3837356.7 0 2893031.2 1633367.6 3280686.8 4318361.3 4439703.3 3518187.1 3359622.3 1176099.1 6256868.3 2635828.3 3018676.9 2015035.2 9601444.9 2513517.3 0 0 0 0 0 0 2382416.8 2114059.6 5596554.7 3452364.1 2824891.8 4575960.6 0 0 1883472.8 1563312.9 2010979.3 2590448.3 1880175 2198147.4 2865226.1 3511952.9 3498027.8 12594511.6 3049759.6 3413386.3 0 0 0 3165262.8 5918002.7 2152130 1530701.1 3964726.6 0 9994429.5 0 6673504.5 0 1215972.8 2111204.5 2920328.3 3460760.8 4504266.7 4706922.3 4212305.5 5924003 0 0 0 4752338.2 197.1649_28.4 C08380;C14390 2-Heptanone;Heptan-2-one;Methyl n-amyl ketone;Heptanal;n-Heptaldehyde M+2ACN+H;M+2ACN+H Multiple InChIKey=CATSNJVOTSVZJV-UHFFFAOYSA-N;InChIKey=FXHGMKSSBGDXIY-UHFFFAOYSA-N 197.1649 28.4 4;4 197.1901_19.3 349757 0 348857.9 358003.6 2686641.4 2317490.3 1119044.2 510698.8 1743200.4 1657462 1210587.7 1531645.1 1499098.1 595607.9 416773.5 1346645.5 708006.4 1385132.6 2534690.9 0 1005294.4 686484.9 706511.3 382419.7 2401350.6 0 0 0 2701439.6 1319111 1082335.4 612695.1 768536.2 416039.4 1622262 1069513.9 1490553 1739390.5 2727511.3 3076004.6 786364.4 2010984.1 3200658.9 2201169.8 2118531.4 3226820.5 306338 3051248.4 330029.7 0 390173.6 0 0 0 1410798.3 2873577.3 702020.4 453798.9 806549.5 1769321.5 1720928.1 2012408.9 604486.9 1926206.2 1090114.6 1845799.2 1045444 1217002.4 2316672.8 415202.7 724828.3 325939.8 449938.8 817343.2 0 0 0 461570.4 1499532.5 3358148.7 346068.2 1323318.1 270676.1 900911.3 2097116.5 298543.1 280363.8 1704785.9 3059427.8 2273222.2 0 679061.9 3318240.8 2448518.1 518845.7 2577645.3 1725614.8 0 0 0 0 0 0 2384494.1 3171087.2 1700322.7 1368790.4 47362.3 1170973.1 652811 175359.9 1602686.7 1178602 3206400.6 2639606.4 2453015.5 2064436.4 472695.6 1186971.1 2109357.5 616882.6 1314952.9 1531923.2 0 1604481.3 2715187.8 620493.7 1286716.3 2942160.9 2812130.6 392446.5 1268090 2535589 1165305.6 713946.7 896931.3 762508 0 1762125.2 1535268.5 885308.6 1040586.4 531342.4 718877.2 2931673.2 982761.6 0 0 0 0 0 608697.5 1085509.7 0 0 1191709.6 1589876.3 687993.3 891395.1 0 2859786.2 1421580.4 2263204.5 1144479.7 955210.3 0 2145916.9 114495.2 3272701.5 941560.5 1471591.9 0 1009322.9 0 0 2423225 644285.4 762778.6 1588874.4 2371778.1 3503967.3 3022922.7 987333.8 2028501.8 0 1538985.7 961024.1 0 1625447.5 34020.1 1773362.3 1277839.4 1678474.9 1478885 3668948.5 1738219.7 0 0 0 0 0 0 0 1652505 1083510.2 2597866.9 2255205.2 967658.3 3908663 959971.5 2020059.8 160023 398759.7 1302308.2 104187.1 734491.5 1363610.9 1311410.2 3183710.1 1091397.8 357851.3 1170497.6 0 0 1902433.1 1875958.1 2194921.9 1469402.4 1063086.8 922630.6 1391950.1 2384000.9 1196763.1 2369799.5 52400 1684939.7 1190220.2 1990268.4 678019.7 2290266.7 775806.8 1282374.5 2970821.3 32625.5 0 505797.8 0 197.1901_19.3 C16640;C17076 CAI-1;Cholerae autoinducer-1;Tridecanoic acid M+H-H2O;M+H-H2O Multiple NA;InChIKey=SZHOJFHSIKHZHA-UHFFFAOYSA-N 197.1901 19.3 4;4 197.707_116.4 0 3400864.8 4593657.7 2843158.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2670813.3 2696067.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9714397.6 3329596.7 3629869.5 5577835.6 5368915.9 4680859.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3898158.9 5091673.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2617935.3 1740128 3466399 3446518.1 2772741.7 2683964.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2979284.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7958909.2 7310144.3 5579442.9 2588456.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8692392.7 1305798.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3964609.2 2897957.7 3484653.6 5051558 2525823.2 2860782.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5769084.5 4617919.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3635837 2399497.2 2738002.8 0 197.707_116.4 - - - - - 197.707 116.4 4 197.9747_17.8 864465.8 1046748.5 991738.4 1063166.7 1146824.4 1179034.8 1190010.7 1169973.4 1273718.8 1157999.4 1191015 1164322 1194955.8 1242701.4 1206268.2 751798.1 1303840.3 1221115.7 1248198.8 1178303.7 1257087.5 1211543 1305457.3 1282887.9 1252464.2 1146397.6 1174986.3 1154166.1 1306300.4 1220742.6 1308826.4 1318582.1 1325290.4 1319673.9 1248969.4 1318644.2 1324080.7 1330123.2 1238674.6 352572.2 462416.3 367079.1 373477.6 386850 392956.7 379348.4 390831.4 378194.3 357988.1 178772.7 324221.9 985249.7 494319.7 288149.4 302833.7 799986.4 841818.5 986067.7 871682.4 844253 951398.6 939359.2 1212524.9 812078.1 795023.4 1032211.5 820582.1 792537.4 914412.6 875471.8 936820.9 978987.3 959194.9 795866 1347346.6 865348.1 663993.6 881856.8 921581.3 940844.1 896308.6 933409.8 854362.1 1086134.5 886256.8 1040760.5 932613.9 1024671.8 907897.7 965561.9 897892.4 976167.9 899624.9 1135018.4 1127316.1 1033414.5 1244104.1 1045594.4 1172772.6 1066590.6 706008.7 717357.6 711588.2 789137.1 769583.9 788832.6 2689876.4 779971.5 783676.9 792366.9 781768.4 774341.8 774993.4 789728.4 776095.8 802784.3 819821.8 827708.5 843260.5 866323.4 833431.5 809800.8 823692.3 800457.4 809987.6 844938.4 2437829.7 853746.6 857140.3 850764.3 1455390.6 827122.7 828066.3 838139.7 807672.8 795424.7 823040.4 1734271.9 890287.6 877796 856711.4 854800 884224.9 837465.1 832647.4 841787.3 850384.6 812733.5 594210.5 678699.6 1255873 716531.1 739470.9 874853.3 2312019.6 822295.4 1617658.8 812310.2 830188.8 842845.5 815679.4 832481.8 860259 813895.4 846682.3 2134310 877076.8 800263.4 832350.9 842651.3 1817459.6 783307.4 803502.1 870978.1 715712.8 786038.4 849475.4 793395.2 790418.2 767002.1 744932 811613.9 801923.4 800122.5 803798 540589.4 773138.3 804382.6 817420.8 784982.8 842998.3 848384.9 820694.5 834102.3 803929.3 1929673.7 665166.6 740061.3 871546.6 789583.9 669980.8 602160.3 724356.1 2989086.4 1480211 735897.3 785912.4 819758.3 806042.4 798566.8 759598.3 856312.4 791255.1 770966.5 870690.2 976298.8 818464.7 806690 1475146.9 794644.6 837205.7 808858.5 791564.6 764574.6 799784.4 774173.3 783180.4 1530549.3 838342.9 1475396.2 810030 820163.4 1527798.5 1527977.2 827985.1 888313 883055 855913.2 898059.3 843747.2 856338 836870.3 869790.8 756359.3 816362.9 803394.9 895213.9 197.9747_17.8 - - - - - 197.9747 17.8 4 197.9924_290.1 8985803.6 6151849.2 3051423.4 2548365.7 8258370.5 9022341.9 9453264.7 9013809.7 8615678 8684970.4 8705755.8 8645502.2 8229086.7 8535631.2 8056111.9 8093511.5 7984720 7767143.6 8204397.4 7697682.5 7068940 6924436.4 7074576.2 7095043.6 6836425.4 2189298.3 1411059.3 4294827.3 5358364.6 5520846.8 5866098.2 5919737.8 5916157.9 5974928.2 5681354.4 5652209.2 5614088.1 5832861.2 5470384.2 5539643.3 5766476.6 5508168.3 5098085.1 5148209.9 5242092.6 5342989.8 3979979.8 5025369.4 3078376.1 2010372 1719552.6 0 0 0 976606.2 4231822.4 5581523.9 7008858.4 6686694.8 4137627.5 6083438.9 8353542.6 4338545.3 7680973.3 7557322.9 4401544.9 8134511.5 7741094 7324801.4 5671816.9 7373715.7 6711278 6351449.8 6180060.7 0 0 17711.4 2325604 4641682.8 4761140.4 5346227.2 6020267.1 5927848.3 5238383 5632280.6 5562243.1 6356057.8 6657325.1 6144939.9 5109675.9 6235196.6 5679213.7 5278112.3 3053692.7 6385647.6 5766720.9 5090936 0 0 0 0 0 0 0 2882665.7 4381699.8 2946140.6 4758884.9 4369858.6 6387760.9 4031147.2 5811119.9 7486754.7 4220066.1 6911837.7 2871352.3 6732605.7 6586229.7 6972399.8 6519285.8 6042467.3 4801145.3 6723726.1 0 2401419 5287730.2 4950960.4 5983359.3 6158937.8 6211951.2 5948666 6078370.5 6094071.7 6895402.1 3870438.7 6129025 6577462.8 4809903.8 7962945.1 6564711.1 6254247.2 4497867.4 7339417.9 6291161.5 6815926.6 6391477.8 0 0 0 0 0 1061820.7 2765493 3868487.6 5855334.2 4952495.5 6606299 6589069 6678082.4 3898861.8 7017675.3 6716801.5 8208844.7 7020924.8 5799035.8 5328172 5136283.2 5093277.3 7434393.7 6654738.3 5667705.6 7505119.6 7424849 0 525376.1 3179828.2 4455913.9 4239468.8 5196849.7 5558237 5380466.4 5783994.4 5960893.7 5791698.2 6699918 6593334.8 5669381.2 6401254.7 5758545.3 6217433.2 5888253.5 5372123.1 5611969.3 5078388.2 5978419.9 5634751.9 722137.5 66294.1 0 0 0 0 1354955.6 3485868 4983109 5142814.7 5780099.5 6169956.7 6223504.7 6838004.3 7158320.2 7331287.1 5659374.6 6232977.9 6245707.6 1935920.8 5623442.2 7297943.1 6570172.7 7079643.9 4452998.1 3883786.5 0 0 0 2718983.3 5336515.9 4792884.2 6100400.1 5376775.4 5722067.1 6162442.8 6174554.1 6029415.6 7239009.6 4360565.8 5734261.2 6026690.1 6753824.3 6224584.9 6291008 6334606.8 6054468.3 1717512.9 792158.2 2339926 2127784.5 197.9924_290.1 C11036 Bromobenzene M+ACN+H Unique NA 197.9924 290.1 2 198.004_102.8 1571364 864707.6 433493 632681.8 455690.5 0 783135.6 628517.5 684376.6 427191.6 581940.2 344796.6 537029.4 575995.3 540718.1 436176.5 674349.7 0 495614.3 429050.7 482083.4 575780.7 524774.1 404411.7 569248.1 410090.1 359765.8 0 489896.9 600650 0 652648.1 400049.4 0 690783.8 1096777.9 481472.1 0 0 579486.3 446013.8 524547.8 533147.9 0 0 694775.2 410812.9 0 488904.8 0 0 0 0 0 0 0 436921.7 0 808974 395344.4 491398.3 0 999439.5 0 501136.1 364840.9 670169.8 0 683175.2 0 506832.5 0 487340.6 0 0 325396 528105.3 0 507343.7 783430.5 0 0 768772 0 389065.8 0 0 328422.6 338593.3 0 0 0 729848.3 851650.1 845165.3 356877.3 0 438648.2 0 0 0 428311.7 550123.3 0 563202.6 999969.2 0 549242.3 805261.3 280965.2 985765.5 629243.4 450651.9 551871 423945.1 0 470376 610108.6 305530.2 0 775920.2 553547.4 556400.8 767093.4 0 534492.9 0 926121.5 679224.3 555645.9 0 0 604006.1 0 609733 380975.3 0 678879.8 0 0 0 0 437348.8 0 393002 249940.9 0 0 0 0 737869.2 0 621635.8 0 0 279999 719077.5 221318.5 0 885257 598611.3 0 654618.5 476701.7 947864.1 0 585688.3 622313.4 524635.3 822959.6 0 384547.4 0 0 378670.3 0 161104.2 0 0 407166.1 783491 0 402846.5 422232.6 451195.7 0 774830.3 0 437997 767094.3 591307.1 0 772203.5 369262.5 936887.9 565782.2 702361.3 489047.5 0 0 0 0 565220.3 1516500.1 460968.9 559116.5 682339 0 0 380278.5 433130.3 0 606841.9 632260.6 0 381619.3 393110.5 622169.4 0 515019.8 557173 0 1025689.6 0 0 481697.3 638629.1 690877.8 562179.8 561424 457057.6 0 515661.6 0 593032.7 0 390704.8 0 614395.7 0 442749 879713 571746.4 534388.3 0 0 416612.7 198.004_102.8 C05335 L-Selenomethionine M+H Unique InChIKey=RJFAYQIBOAGBLC-UHFFFAOYSA-N 198.004 102.8 3 198.0106_118.6 183168537.6 363637779.9 350106730.1 379767667.2 315536658.7 382028220.5 297498581.1 203175397.1 274964871.9 287071867.4 281717783.9 245821148 277538913.1 322396404.2 244810796.3 286968899.6 322777335.6 332106985.5 267031643.4 254144070.7 246873585.5 302040428 342726457.4 273690377 322957856.6 356157922.6 378398144.1 276010084.3 305082820.4 441989417.4 267787951.4 398007044.5 285594492.8 280941401.7 399690173.2 267339811.1 267514420.2 259247699.5 236718671.4 214840596.9 251970718.7 308705006.8 267303943.8 250271345.8 195857957.4 247845238.5 223158411.1 277644770.7 293095885.3 236813840.3 306789465.6 458557329 327644668.9 188938552.8 275996084.9 370018930.9 281358925.8 236336602.4 424852386.4 281949989.8 330190235.8 331300534.7 332505154.7 263257488.2 349822942 298948193 352041412.3 276186289.4 326785198.5 276234003.6 297659258.9 272091704.9 245485263.1 250219168.4 279233177.9 159713499.6 255147677.2 250049122.5 249602093.4 252600111.2 254820892.7 274346025.2 295624133.9 251765926.6 291635371.6 246922926.8 235446928.3 267979813 273235634.6 316481956.2 341674367.7 258309498.8 230849582.7 376106812.8 275637437.6 238743722.2 248221560.2 324428830.9 327714848.5 359884767.1 412014938.7 388269210 421603901.8 338606788.2 313501408.3 238628204.1 267004530.1 194552365.2 365907156.9 273952093.3 270605815.6 234522655.2 216415890 252918872.1 307257711 238585156.7 259111056.9 273004167.7 247021000.8 274462251.2 320034554.6 278076581.3 330161618 412072253.5 254555093.6 268819220.4 246747535.1 249236291.6 251816374.1 237690294.2 269949843.8 271251901.3 282808788.8 242848500 267533731.9 286294818.7 271978452.9 182875062.6 277359434.2 284771275.1 271833347.4 249678296.8 237284452.2 260812691.1 302132325.6 307441053.5 388409413.5 368004180 337057514.3 429613791.8 538374090.9 234882653.4 326633801.9 267058124.9 332922274.9 339112859 318188083.8 277473229.5 265680241.4 331390400 318140498.1 299757761.1 339055569.6 264321339.5 358769945.3 355041318.5 300842151.4 260539866.4 283564890.5 331881948.6 270498015.1 278635282.8 265868125.8 243660557.6 249557207.7 259895995.2 264096562.4 238928744 241710259.1 289684940.1 255559593.5 222472097.5 241544558.1 256850582.5 233525773.8 246713040.8 251145569.4 244654446.8 241087637.1 296413814.9 249775589.9 232265538.3 216647888.9 245923019 297682430.1 288372190.6 344362608.9 262036088.7 280910095.4 390969413.5 311214123.6 389374749.5 259173154.4 449082008.6 250345167.7 262353842.7 364251599.9 247610945.9 215638998.1 225846441.5 222879601.2 286797503.8 343203974.5 242003408 242430242.7 303880344.9 238206779.7 265338848 267163005 222086451.4 268542636.3 301115907.5 414041800.2 379637003.6 269824538 259639987.4 342058882.9 279070140.7 256790864.4 260420149.9 272331553 277997112.3 241576959.7 250907497.2 202425181.4 276211786.2 259565304.4 259257115.8 275539195.6 322827477.8 269469994.9 396420829.8 253904170.3 271717838 285941281.1 246090962.3 272330871.8 198.0106_118.6 - - - - - 198.0106 118.6 4 198.0165_201.5 2080675.3 1423483.4 1002470.6 1129603.3 2356427.9 1652212.1 1393986.5 1855878.2 1545500.9 1807656.3 1222579.4 1837624.8 2087531.8 1667515.5 1301840.5 1422150.9 1630665.3 1359599.3 1810576.8 2058172 1808528.3 1701415.1 1803563.9 2009711.8 1729788.4 908968.5 1108646 2110656.4 2470071.7 2084068 1600116 1009269.7 1605794.7 1480700 2053816.9 1819460.5 1443053 1600763.9 686532.6 1665859.3 2690665.9 1222032.2 1497780 3825716.6 3790665.8 3071881.7 3713910 2941529.7 1083137 993708.3 5141389.3 0 0 0 725078.1 1354333.9 1413937.3 1782844.1 2607857.7 2708519 1945974.4 2970329 3158801.9 2060870.2 2019088.4 2770292.7 2518297.2 2900560.2 3635681.2 3408104.3 1694088.8 1699206.4 2890527 2798899.1 1604696.3 874981 1536473.2 2979374.3 1894943.7 1950103.1 2973067.4 3327836.1 3604241 2094189.1 1712356.7 2192590.5 1138879.8 1957115.1 2117699.5 1069786.8 1758833.3 2786621.4 892033.8 1538353.5 2092583.5 2111378.3 1344846.5 802764.8 706414.8 435700.1 1421570.7 1670352.9 1020358 1836033.2 1729060.9 1831686.5 2177663.3 2017846.8 1462955.6 1921029.2 2361533.1 1721192.6 1731590.4 1556072.5 4217511.5 1853533.1 2254653.3 1527453.7 1120749.3 892123.5 1306016.6 1884669.9 1140037.8 1172360 1581786.6 1505984.1 2081829.7 1467325.5 1474858.6 2017524.8 1770486.9 2398711.3 1764895.5 1673769 1744918.7 1222768.8 1359492.4 4225467.1 1070145.8 4351057.9 1653437.5 993863.7 2476144.7 940396.3 730735.6 1542515.5 506233.3 0 0 0 761970.2 664403.1 712042.6 1077805.1 962280.6 1429648.1 1602134.9 1524872.6 1260766.9 1609429.2 1304591 1509210.2 1829671.2 860769.7 993237.4 1293164.5 2860386.5 2171893.2 1610280.3 1630549.1 2018194.2 1950171.7 2110775.5 0 797861.4 2457973.9 3508383.8 1561085.9 1079884.9 2873443 3609274.9 1780036 1249023.5 2236504.4 2138398.2 1815006 1940392.3 2297308.5 4500824.3 2805812.4 2214290 2495651.6 2266052.7 1692798 1128892.1 2281266.1 825876.8 1695675 1450077.6 1020523.8 103748.8 0 1283619.3 1265819.1 1545658.7 1258923.4 2144382 2252587.6 2063500.2 4947266 2396387.8 1770300 2852118 1775819.2 1874361.6 2974607.3 2037276.2 1567147 2039259 1942439.4 1994192.6 2224118.9 1328576 0 1824654.9 1654852.9 3140160 1705451.5 1453820.6 2356837.3 1669589.5 1462438.5 1974071 2365852.7 1056442.2 1946916.4 956264.7 1621095.5 2207750.4 1390621 1005574 759535.6 1707861.7 813283.6 724011.2 1663832.4 2670978 198.0165_201.5 C06055 O-Phospho-4-hydroxy-L-threonine;4-(Phosphonooxy)-threonine;4-(Phosphonooxy)-L-threonine M+H-H2O Unique InChIKey=FKHAKIJOKDGEII-GBXIJSLDSA-N 198.0165 201.5 4 198.0172_286.5 1914136.1 1066078.3 453351.4 753133.1 1661696.5 1513387.3 2078468.9 2117469.7 2361348.1 1677301.5 2033315.7 1710810.1 1180120.8 1611750.3 1944899.1 1861219.5 1330786.8 2115875.4 2310573.4 2339157.9 1842184.8 1722772.8 1783826.3 1521838 1683110.1 927549.9 547449.6 1427745.4 1383383 1461004 1457669.2 1406954.7 1377008 1206386.8 1341551.3 1527281.2 1913578.6 1479849.9 1452804.9 1754238.1 1360630.6 1701264.3 1808111.5 1483351.7 1586946.1 813908.2 1451595.8 1404509.3 1185632.8 1257994.1 77382.7 0 0 0 1165226.3 1175138.9 1800738.8 1182098.2 1449960.4 1389467.7 1962039.2 1388489.5 2011027.2 1848768.4 1647829.1 2161923.1 1616245 2020842.1 1611843.5 1476464.8 1433343.1 1699241.8 1732757.6 1745806.1 2090965.7 93332.5 996382.8 1386299.5 1384418.7 1529021.3 1767583.9 1551153.6 1664776.3 1673873.1 1857099.4 2021018.2 1494528.8 1464619.4 1414944.6 1477357.8 1633780.4 1767706.1 2219698.1 1023063.6 1555786.8 1715810.7 2147108.1 428544 394786 465072.4 850628.3 550800.9 509208.9 2418232.7 1669166.3 942466.2 1425250.3 1439392.8 1510070 1613782 1473208.8 1392063.8 2268066.1 1544528.3 1626090.5 1823837.8 1293317.6 1622218.7 1948023.6 1731835.9 1822116.4 1261700.7 2463137.1 515634.7 708128.2 1811861.5 2064066.7 1813025.7 1081990.3 1647280.5 1459477.4 1502642.2 985182.6 1306860.9 1491302.9 1791469.1 1731322.5 1665112.3 2238498.7 841582.9 1943304.4 1822218.1 1366870.9 1368160 1162339 1554081.7 1805683.5 0 0 0 343506.1 966961.6 1653997.6 1079581.7 2214646.9 1867647.3 2268648.4 1390119.7 2190119.2 1901920.7 1839758.7 1999370.8 1407031.3 1503605.9 1488117.1 1485558.7 726176.4 1620062.2 1710693.6 1552528.9 1290856.2 1411167 1921435 0 1442169.5 846099 1767728.6 858071.8 1343896.2 1389150.9 1421798.6 759922.1 1178817.1 1754666.3 1920177.9 1697482.8 1997270.6 1393313 1951396.2 2123996.4 1553437.9 2015866.8 894753.5 1791915.7 2045087.2 1810174.7 910278.5 1376941.6 609432.9 324960.1 398208 0 623274.6 2038623.8 1360479 1162692.6 1808134.6 2130284.6 1395071.6 1210949.7 1511458.7 1490133.7 1963183.9 1774235.4 1720911.2 1746639.8 2203043.7 1596495.2 1835296.7 1449721.3 1805870.4 2148494.2 817125.7 0 1957865.8 1975608 1956929.1 1808750.6 1038318.5 1745495.8 1096297 1618893.6 1571385 2306046.1 1703383.4 1190574 1229517.9 1635232.7 1608951.7 1911608.5 1217632.7 2129262.2 1564987.5 1102494.5 1196644.2 1004876.3 1560551.5 198.0172_286.5 C06055 O-Phospho-4-hydroxy-L-threonine;4-(Phosphonooxy)-threonine;4-(Phosphonooxy)-L-threonine M+H-H2O Multiple InChIKey=FKHAKIJOKDGEII-GBXIJSLDSA-N 198.0172 286.5 4 198.0172_87.6 2004035.9 1174784.1 1372004 1001410.1 1268809.5 1205822.8 1454843.5 1588353.3 1319850.7 1398672.2 1323470.6 1448286 1450976.2 1349752.8 1211747.4 1356043.4 1301907.6 2240119.9 1301706.5 1173549.1 1265201.8 1646292.8 1169764.1 1319757.3 1179112.8 849330.8 570980.7 657087.8 979618 894538.4 1090640.1 992987.5 1155496.2 987823.3 917866.7 1101472.2 1110400.1 1042478.6 1307334.2 1032407.3 1037655.1 1073577.6 895169.4 1127626.5 1041879.6 879021.4 836497.4 985814.9 1217166.4 1069928.5 432660.2 0 0 0 475455.5 535325.1 697079.9 918542.5 964457.1 1289037.2 992946.4 1360150.4 901801.4 888803.9 998454.4 898602 1334955.5 1120103.7 938085 975460.6 1231240.1 1443165.5 1843763.8 1292393.2 967559.5 0 1259378.7 813635.3 1203233.4 874826.6 1293631.3 1346938.3 1240722 1254271.3 1175300.7 1640406.4 1391979.4 1049585.9 886097.9 1220804.1 1549785.9 1093264.6 1170745.6 1295661.1 1389006.3 1551562 1439447 976876.3 494709.8 1163836.7 179089.4 462883.8 1285172.9 1179054.2 1604554.6 1594075.3 1628527.6 1027432.2 907495.5 908745.5 895916.3 1308318 1059624.5 1346144.2 891703.8 1123913.1 1108562.1 1032281.9 1420636.7 1407081.4 1317644.4 1192228.4 1252525.4 792322.1 971556.6 1100566.2 1189402.3 1769535.3 1258988.3 1103521.2 1010488.5 979178.9 913607.6 959466.5 1024434.1 976908.5 942890.8 1267104.5 978119.2 979130 1489097.6 1513371.3 1037567.5 1305387 981098.8 1636079.4 448221.7 0 0 0 231180.1 691794.2 934396.3 929678.8 740270.3 1138439.4 1070060.8 1142736 1053135 640365.7 1148093.4 1052753.4 1011006.6 922128.2 907832.6 1026145.1 1459207.2 1087278.2 1522147.9 1155424.4 1400895.6 1101427.7 1554521.4 0 901247.6 934712 1034341.4 1111961.8 1351534.8 2114869.2 1027947 1054246.7 1280856.9 984686.6 1196492.8 1626691.6 1548326.2 1404178.9 1019604.6 1008964.1 1259012.8 1049514.9 1251554.3 1081537 1081789.8 854761.6 498583.8 1372144.3 1277302.9 256781.4 198740.7 0 896279.5 1489334.3 877363.2 975509 981173.7 971382.4 1035576.2 986347.7 1032326.2 1057009.9 1016860.2 1021671.6 1038624.5 950231.2 1001434.2 1243839.7 931531.5 1029408.6 957369.7 920194.7 1006352.2 0 1049469.7 1108890.6 1051888.6 1111758.7 1140983.7 1126743.6 1789280.5 1333294.8 1061557.4 1216790.3 1769656.9 1116200.7 1033381.8 1654346.7 1191177.2 1273720.2 1096335.4 1613986.2 1456736.1 1422146.2 1760419.4 976166.1 1128257.5 198.0172_87.6 C06055 O-Phospho-4-hydroxy-L-threonine;4-(Phosphonooxy)-threonine;4-(Phosphonooxy)-L-threonine M+H-H2O Multiple InChIKey=FKHAKIJOKDGEII-GBXIJSLDSA-N 198.0172 87.6 4 198.0466_31.1 5208057.2 1769935.4 2334114.1 2205361.3 5741397 2589200.8 2612017.6 2898518.4 2574069 2620046.4 2477325.1 2878490.6 3276788.8 2955945.9 2786558.8 2645699.4 2419516.5 2808680.1 2149027 2884344.2 3181458 2517608.2 2265415.5 2794524.4 2680082.1 2101450.4 1303791.2 2657435 2507737.6 1888041.7 2881596.3 2244048.2 2494241.1 2535239 2037110.4 2190160.8 2629733.5 2793173.5 2646110.9 3496764 3823913.5 2818924.8 3064949.5 5487851.3 3759286.4 5021599.6 4448929.6 5292877.5 1625745.1 1849699.5 4212336.5 1722194.9 1549172.9 1539585.5 3620408 0 3885610.5 3239985.2 2297592.5 3493373.7 2368951.2 2562777 1761006.4 2877871.1 3004109.3 3880164.5 2671274.6 0 2787945.8 3985208.5 4029888.2 3176055.2 3986261.5 3028951.3 3327103.1 1533159.6 2913457.4 2974662.8 3111635.6 2852684.3 3205572.4 2128505.6 1677203.4 1426591.9 3422987 2351408.8 3354291.1 6432137.2 3473448 4298893.7 0 3399767.8 3497927.9 2524765.9 3515668.5 2748413.8 1615703.5 0 1989533.1 1587858.5 1617066 1981176.7 1649477.5 1614601.6 2861197.6 3172781.2 3233692.6 3344932.4 3517410.4 3643598.4 3837176.1 6083629.5 4041588.8 3214283.4 3406029.6 2721758.6 3530220.7 2874025.5 3457598.2 3248327.4 2719591.9 2500308.2 3296619 1831066.1 0 3668096.2 2543578.7 2403906.3 2901977.3 2599939.3 3972873.2 2881630.3 3952561.6 3116516.2 3843330.2 0 2736487.2 0 2375228 6270470.8 4291559 2685423 4085931.2 4363503.9 3611677.9 2112711.4 1965593.6 1591674.2 2435874.3 2227541 1298005.8 1534190.4 1366869.8 1871415.2 2471441.7 1244634.5 3130962.6 3249470.5 3361499.7 3245634.1 2895948.1 3426692.5 3885609.8 3914426 4349108.3 2612286.2 3883635.1 3272606.2 1671691 4195790.3 3622852.3 2563977.9 3281280.4 1192845.8 1512973.1 3914877.3 3602266.2 2001565.5 2490210.7 3133285.2 5502444.8 4055849.7 2637673.8 2843244 4487826.8 3737053.5 4278873.1 3103167.5 3662925.7 3431550.8 3442459.1 3651885.1 3662025.1 2992539.9 2440570.5 1817734.8 2144229.2 0 1922956.8 2934636.4 2990848.3 1869603.4 1871487.5 2064711.3 2720423.6 3411849 3005366.9 2689702 2850397.4 2864344.5 3462331.6 3608125.3 2513870.4 2589150.3 4103566.8 2944056.3 6129459.1 3935327.4 4516868.4 5951584 4738420.8 3059576.7 2125369.9 1706055.9 2634735 3173712.3 2011776.2 2753306.7 2304263.2 2858935.8 2891111.5 2406750.7 2370151.1 2728582.6 0 3082009 2640345.2 2560367.8 2803756.7 3423175.8 3771905.5 3043291 3254619.9 1940172.8 2524842.7 988745.5 1646879 198.0466_31.1 C00603;C02766;C05695;C06436 (-)-Ureidoglycolate;(S)-Ureidoglycolate;Ureidoglycolic acid;Ureidoglycolate;gamma-Glutamyl-Se-methylselenocysteine;5-L-Glutamyl-Se-methylselenocysteine;5-Butyrylphosphouridine M+ACN+Na;M+ACN+Na;M+2ACN+2H;M+2H Multiple InChIKey=NWZYYCVIOKVTII-SFOWXEAESA-N;NA;InChIKey=IEFQLTYCECVOLL-UHFFFAOYSA-N;NA 198.0466 31.1 4;4;4;4 198.0527_31.4 1061413.6 780737.6 0 8241992.2 1266816.4 0 0 0 1617897 0 5982819.2 545588 0 753850.2 729742.6 0 0 0 0 0 0 0 2747622 0 3106049.2 0 0 0 1932492.7 3762720.2 0 0 1983924.8 0 0 0 762393 830691.6 520612.7 2085774.9 710392.7 0 0 0 0 0 0 0 2267917.1 0 1186288.5 0 1765503.2 0 0 0 0 1030238.7 0 0 1380822.9 1582291 1703916.8 1250588.2 0 0 1099156.5 0 1046597.1 0 0 4555089.1 1215415.6 1068709.6 0 0 10530930.9 1974266 1564347.2 1320968.1 2080718.4 2094667.6 0 0 0 1123776.3 0 0 0 0 0 0 0 0 0 943348.2 0 1746350.2 0 2640436.9 949270.2 0 0 0 1962536.9 0 0 433221 0 0 3429636.9 0 0 2811834.5 0 1744522.8 735211.4 3292165.8 0 1763304.7 1230138.1 1853215.2 0 0 0 0 0 0 2855928.5 0 0 0 837527 0 2152957.3 0 0 0 0 0 818822.7 1654276.6 0 0 0 0 0 1139327.7 0 1790277.6 0 0 0 471831.9 0 1787621.2 0 884528.7 0 2259101.3 1611663.1 548272 631657 2588337.1 0 0 2365456.6 0 8012531.7 0 1514606.8 0 4849881.8 0 1665082.6 0 2185288.1 1166106 1031429.7 3940445.5 0 0 3301108.1 0 0 238207.3 0 0 5071847.8 1900525.3 7747651 1324005.9 1005313.8 1581705.1 958045.4 1401857.1 712272.9 0 3075808.8 654970.5 0 0 0 0 1048023.4 0 1249495 0 599262 0 5714443.9 0 0 0 0 0 0 687694.9 1692776 0 0 0 0 0 1978531.6 0 0 0 0 1047021.9 1550799.8 0 2193644.8 2821581.9 0 0 549580.6 6086433.3 0 1359401.3 0 0 0 0 0 0 0 198.0527_31.4 C13734;C16394;C16395;C17942 2-Amino-5-phosphopentanoic acid;4-Amino-26-dinitrotoluene;2-Amino-46-dinitrotoluene;FR 900098;(3-(Acetylhydroxyamino)propyl)phosphonic acid M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA 198.0527 31.4 3;3;3;3 198.0808_31 3919007.2 2839605 0 1877112.3 6429195.7 8022519 5054820.9 2049068 2133727.9 7372492.8 4556746.4 3176127.7 0 0 2645180.7 2868731 6014432.7 8161860.2 3219952.3 3008050.7 6392840 0 3246836.8 1458360.4 0 14374323.1 0 7555647.4 18128751.6 7264947.6 0 0 0 3308335 0 3644811.1 1980484.6 3084473.9 4035335.3 8805064.1 3761489.6 3667384.3 2978463.7 5092048.7 3040745.6 4759118.3 7991857.4 6840824.6 4255127.1 0 4911926.9 6320200.9 6000730.7 0 7051317.8 6519060.2 4327772.7 7447216.1 4920801.1 0 21462356.8 7146878.1 2199013.7 6891969.1 0 4775975.6 9560216.6 5782765.9 2898607.8 2721253.1 2792646.4 4677022.2 2804880.6 3641886.1 1984427.8 2623924.8 4339879.8 3015177.2 3595651.7 3018323.1 3096158.3 3423106.8 11650465.5 0 3608763.3 6085362.8 3232209.8 0 4239568.6 3443663.8 5565116.2 3425525.1 2879553.1 7575814.1 3658552.3 3986404.6 4319852.1 0 0 0 4771911.8 1821128.3 985258.6 2431884 5201890.7 3425004.4 2741834.6 2705729.4 4549542.4 14207719.9 3836510 0 0 6941919.1 4193859.5 3009674.7 2937576.3 12348376.5 2908675.7 3079345.6 0 14422031.2 3522852.3 0 6473423.6 4983968.3 0 4507078.7 5900050.9 3890260.2 3259863.3 3034925.2 5840503.5 4418108.2 4838783.9 3829172.4 0 0 8662989.2 12618683.6 2600230.2 0 5512916.1 5065380 1920277 7662475.3 0 4915944.3 5663887.7 9461947.7 2458177.4 3308518.6 0 10065468 0 2569465.6 5383063.9 7086043 2440894.6 3224804.6 7837742.3 5188934.3 11635647.2 0 4733719.6 20820629.1 3459399.4 10177776.4 0 3565750.8 6804059.9 3773926.5 5514389.7 3756600.7 0 0 3488278.8 2349629.6 4844974.8 3838674.3 5658717.4 3304030.8 2924228.1 6254459 3881483.6 4705543.8 4478061.6 5043933.3 3891155.9 3174198.8 2788742.5 7531391.2 3651122.4 2730503.4 2758408.9 3786312.9 6809229.5 0 3126837.1 0 1294573.5 3803217.2 3483237 0 7515517.5 0 0 0 3588488.1 19043154.4 7380860.6 0 9567743.8 8712909.1 2969550.4 4022500.3 4499606.9 4204943.9 2477295.4 2919917 3299802.2 5371111.4 3723243.5 3064397.9 3442393.9 7332745.7 3843962.5 2784074.2 8279546.7 6933752.8 0 3895330.9 2876083.3 5463656.5 0 3176335.5 4974974.1 5396427.9 8160469 3727180.8 7622240.7 3302460.3 3600778.9 1623508.1 0 2781727.1 6433410.7 198.0808_31 C07079;C07582 Lomustine;1-(2-Chloroethyl)-3-cyclohexyl-1-nitrosourea;Pteroic acid M+H-2H2O;M+2ACN+2H Multiple InChIKey=GQYIWUVLTXOXAJ-UHFFFAOYSA-N;NA 198.0808 31 4;4 198.0847_81.4 59528771.6 37988408.4 44213058.2 42976398.3 42114411.4 56875748.9 42750282.9 32492804.9 52833975.7 39842115.9 35495176.5 36794924 35142159.7 47982462.1 42668561.4 20093190.8 36281370.6 56262565.3 70252370.9 48633394.4 51756293.9 56170492.3 37778400.3 35368320.4 57282117.6 43787136.6 42619955.3 67690648.4 70507488 44477676.1 43133801.7 45894422.7 56875173 41112174.5 56788338.4 45560569.9 34074680.7 44272345.2 35361873.2 38959723.6 28579862.8 43132151.1 45096161.3 32782799.3 38998774.5 51270859 28765857.9 36671515.7 39137748.7 34904046.7 35632157.8 40762524 55622796.1 55242686.1 37600571.6 43337302.8 36439332.7 35097831.7 41883881.1 52561108.4 51576634.5 57183860.4 38063466.3 33447236.8 44009982.8 62242159.7 34103148.8 42987827.8 66030861.8 44894357.3 52355641.5 51855790.4 39936352.3 50214638.9 48389715.8 52167895.4 38742592.6 39627118.2 66847330.5 65587853.1 51778417.7 51291668.1 48647152.9 23796636 49984127.5 26751681.2 50072211.5 35456007.8 58152528.8 22543168.9 33620263.9 43344593.8 44831729.1 38746586.7 31240639 46655422.8 53503869.9 36378389.8 34677445.6 37549687.6 37466204.2 39421947.3 38639901.2 44371279.9 62629638.1 48642922.1 45933120.5 43790619.2 44767729.8 51054486.6 40103992.7 40474248 48376866.2 38499778.2 57377574.6 44717734.6 50425808.9 27561693.7 39268957.2 38992451.6 36450699.7 41100042.1 45737618.4 37654485.9 41445862.5 39404236.3 73774077.3 36124902.4 32842343.3 35496621.1 37186787.6 60725111 39767897.5 48210168.4 45541507.2 51566143.1 34278790.7 56151078.8 33167343 34858003.6 39314176.4 51697556.4 41154122.3 25709588.8 54149822.8 53364359.3 67711210.3 66436048.1 68820142.7 40193972.3 74870898.2 20420666.8 36830144.7 31515225.8 32925769.8 29840296.8 38838390.6 31611903.8 32576458.2 43855861 46062929.7 47738481.3 33597517.7 44173293.7 43020570 72574153.9 37280940.4 39632401.8 51252594.5 40349172.5 41940634 40681175.1 47794161.6 56473261.7 27228364.5 34464185.3 46985629.3 49351534.4 50412313.2 51234256.1 66846907.6 53693013.1 34306214 39708878 31243547.8 36825851.1 51891819.5 50732692 51154178.1 43526610.2 40135813.6 33368557.4 46393380.6 37449031.4 57567992.4 43655510.8 55251363.1 53103916.7 40208530.2 37991033.6 38188816.9 36928975.4 47520798.8 32706718.9 57221645.6 38851747.5 39813914.6 46880662 52706811.8 34229736.2 64177763.9 53305593.2 58298826.9 56342183.2 61977476.4 42087556.1 68851596.1 42866281 49708214.9 63854169.2 43294341.3 56264991.9 47937230.3 46706884.1 47232722.6 41194237 43068465.6 55294719.1 24264561.8 44528799.3 40978575.5 48627787.4 37377200.4 23364819.3 0 39710683 32936072.3 40475695.2 40910016.2 49183595.8 39447610.9 51102785.4 26787618.9 33936178.7 30335847.7 30143029.1 48716701.8 198.0847_81.4 C00327 L-Citrulline;2-Amino-5-ureidovaleric acid;Citrulline M+Na Unique InChIKey=RHGKLRLOHDJJDR-BYPYZUCNSA-N 198.0847 81.4 1 198.0935_31.6 1390497.3 1471787 0 0 2420409.1 0 0 0 1660715.2 1848384.5 1135240.9 775918.3 0 9193699.1 596422.7 0 593024 1027526.2 0 0 1196503 0 0 0 2229506.8 0 0 798019.6 2543072.2 1232478.4 1758395.5 3070374.7 3223738.8 0 0 0 1913121.5 0 679271.6 0 2024311.3 2105589 953957.4 1240215 0 1260943.2 1300496.8 3509198.7 0 0 3305104.2 2945784.2 0 0 980311.8 0 1001189.9 1168185.9 945241.8 1214518.4 1104402.9 1525409.5 862582.1 913496.7 3183324.3 2184734.6 785270.6 5378900.7 2227522.7 0 0 0 0 3257083.9 0 0 2679692.9 5930332.9 2371655.4 957567 0 872590.7 7696550.6 1002110.1 0 790834.6 1036925 1381276 2641408.5 0 0 0 1132454 2610936.5 4095110.1 998188.9 1134382.9 0 553470.6 753563.8 394757.5 0 160530.1 0 1197550.7 0 0 2151337.3 4283093.9 0 0 769514.6 0 426317.6 0 1357873.4 2961750.3 2263170.5 0 836825.2 3958690.2 3180408.2 6637116.8 0 0 1789814.6 0 1340479.9 876923.4 978106.9 1212580.7 0 1302826.3 0 965640.6 0 1037528.2 0 0 0 1812348.6 1037133.8 1881744.5 1676601.6 1388453.6 631023.3 0 4410673.7 0 427602.8 0 2252642.7 0 756693 0 242338.9 1655677.5 1336904.4 1761361.4 5265266.4 948191.5 1699211.1 751202.3 0 1050243.3 0 1483402.7 1324346.5 0 0 1795150.6 2494745.7 0 0 3101419.9 0 1017165.3 0 0 5465460.3 0 0 0 1145273.1 1340914 4262122.4 1239844.7 3566893.5 1174841.8 0 0 1069403.4 0 0 1634289.4 0 0 0 0 0 0 0 0 6154082.9 0 0 8526814.4 0 937861.3 879979 1260413 0 959507.5 1362784.3 845927.7 912355.2 1350696.7 2073566.6 2021426.6 1428679.9 4057827.1 2773838.1 1705495 754508.6 1207783.6 1099791.5 0 1000472.9 1186778 1399783.6 1299075.2 2887213.2 1486528.7 1968635.5 0 1316090.4 1134605.4 0 1147559 1456034 1447967.4 1553599.5 1430328.8 0 0 1000330.3 0 198.0935_31.6 C05855;C06080;C12076 4-Hydroxycinnamyl alcohol 4-D-glucoside;p-Coumaryl alcohol 4-O-glucoside;Nivalenol;Deoxyanisatin M+2ACN+2H;M+2ACN+2H;M+2ACN+2H Multiple NA;InChIKey=UKOTXHQERFPCBU-YQPARWETSA-N;NA 198.0935 31.6 4;4;4 198.0975_45.4 1566337675 832514855.3 1013156177 1016391605 1740331600 1033564744 1060207913 1064619610 992808510.6 1091974900 1076381131 1129535257 1131230436 1131755826 1114879055 1119742948 1039133478 1134611532 1010269211 1085488686 1172359561 1121834250 1127430725 1142268874 1122600917 883264092.5 884512446.5 1171827843 1093065902 1001568461 1133087961 1059846912 1106103554 1157376227 982646522.6 1081192789 1140108875 1200844378 1151076493 1359973679 1450455069 1099037411 1230669201 1774400874 1792913264 1729724648 1880345096 2052881623 848036672.6 853246723.4 1598651564 751316355.9 674128698.8 704570098.7 1413732587 1073247205 1295558607 1444272677 1109959781 1449195436 1183140340 1280391022 1049648663 1390540844 1159161523 1427325416 1084843090 1468869428 1251060507 1444877316 1429066471 1302865093 1201291904 1323130993 724661415.8 727690810.9 1293525788 1450110765 1302893212 1265941026 1219524098 1179095733 926643388.6 1314307782 1483997915 1045948535 1354561107 1337919592 1384565737 1251691185 1363283856 1389285410 1376688185 1186626846 1229092272 1391410697 1304090661 738207125.5 700395245.4 830038197.4 903699279.1 824277762.5 792572123.3 794765786.1 1170839459 1232961519 1260134516 1165099723 1204016351 1274483472 1279873662 1239617246 1282666674 1297184251 1223295159 1295705632 1280525633 1306627094 1284716806 1261546357 1263257384 1375301129 1214962816 877754675.5 1369619067 1243715505 932745355.2 1402085807 1188467219 1336903421 1235374024 1272840270 1460577671 1328599170 1387111429 1169658934 1182284132 519821670.1 1118925843 2362730302 1670160908 1135302517 1656385521 1670698050 1283101276 1019719716 899388678 883610026 1052631791 988908154.3 837643654.4 812206475.3 644243943.2 849895806.6 1028913376 531206146.3 1394918359 1329571481 1423750709 1265489044 1222568932 1338122072 1447713053 1455688151 1302383334 1411120452 1262413657 1266520393 820967238.2 1341763976 1509833298 1420074204 1386666790 807055457.4 745700197.9 1319534551 1363767202 997524088.8 1095262353 1247264663 1422143715 1532113189 1121014155 1515573059 1441840479 1495511589 1595301492 1376572940 1414874518 1266551293 1372549028 1411355775 1430858740 1174374605 1042435862 1200932829 1063977159 603256842.8 984232415 1048652462 917609616.7 831952391.5 1038018665 951570408.8 1377479888 1381405256 1323150212 1263343324 1380161616 1258140007 1338370604 1336304207 1022444277 1324430105 1311616244 1101398984 1389837650 1412065858 1239478039 1376026254 1276643438 1315782214 870418992.5 857833361.4 1183567678 1324276871 1121649456 1338379109 1296360396 1421191139 1380924884 1276955317 1326018506 1352681095 14267 1328991975 1211862601 1410737182 1249286648 1370635328 1374782070 1264531745 1345723009 741814360.9 803389423.5 957267954.9 1397941479 198.0975_45.4 - - - - - 198.0975 45.4 4 198.1043_82.1 1959830.6 1165043.4 2034472 1665601.2 1130641.7 2388873.3 1312581.2 2980690.4 798811 0 1905209 1275091.8 584603 866320.4 916993.7 1496658.5 2157279.8 728438.9 3920615.6 0 783211.2 0 1760205.2 3527391.7 1018456.4 1798190.7 1675749.8 0 3390652.8 1541500.1 1952138.1 1432161.5 1282470.7 0 4011712 1357127.1 1983625.7 0 2865292.1 0 1304047 1713682.1 0 0 0 1549605.5 0 2373317.5 1560189.9 2399262.7 1097981 1262962.8 1761272.5 1660173 0 0 0 1360218.5 0 0 0 1574941.7 0 1244162.6 0 2983566.6 2022736.7 0 6248392.4 0 1972900.6 0 1532079.4 0 1748646.8 1510292.8 1597336.2 2283431.7 0 1912748.2 1343906.5 1558512.9 3106231.3 0 0 2111215.7 1125219.3 2269216.8 1574046.3 1587972.7 0 1312599 0 2242782.4 1576273.6 0 0 0 1364563 1287708.2 2465449 0 1295827.1 1767356.2 0 1339898.6 1919750 1231413.4 1891921.8 1348894.1 2965819 3696975.6 4201247.2 711105.9 794677.2 529304.4 1563818.6 2636798.4 945382.8 1714593.5 1099686.8 2106053 930161.1 1226741.7 0 0 0 0 0 2442358.2 2350731 0 1043377 1353837.3 1395381.6 0 2741643.1 0 2196315.1 0 2144316.2 0 0 0 2543588.6 1666853.4 0 2124180 2486464.6 0 4397134.6 362010 0 787379.4 0 1129958.4 0 2660408 1196959.6 1428717.9 0 791809.2 2861912 1773248.9 1592117.6 0 0 1597816.5 2751033.6 1588947.7 2070509.4 0 0 0 828841.8 2029185.6 1750286.1 2140311.7 2233623.6 1346358.6 0 0 1145083.7 0 2074921.9 1733146.8 0 0 0 2340450.4 1291070.1 2184541.3 2259406.7 2210035.1 869540.3 0 2345364.7 0 1136505 4464921.7 1507448.7 1215206.3 2002081.9 1404997.7 1007274.7 0 0 0 1531556.2 1235279.5 1381002.8 1162357.4 481933.1 0 2047695 1972446.3 0 932057.1 2695397.7 1363610.9 2592000.7 3669002 1893998.9 1676782.9 2279000.2 1853272.3 2824900.3 4446227.5 1902103.8 1998872.4 1840808.2 0 1345444.6 1657837.1 0 1674764.1 1027816.7 1373348.5 0 1467019.2 0 0 1704297.5 1454192.1 0 0 1442399.6 198.1043_82.1 C14416;C19187;C19253 Trp-P-2;3-Amino-1-methyl-5H-pyrido43-bindole;para-Aminoazobenzene;4-Aminoazobenzene;Aniline yellow;2-Amino-3-methyl-9H-pyrido23-bindole;MeA-alpha-C M+H;M+H;M+H Multiple InChIKey=LKKMLIBUAXYLOY-UHFFFAOYSA-N;NA;NA 198.1043 82.1 3;3;3 198.1118_85.9 0 0 0 0 1285102.2 0 1482841.9 2370037.7 544994.4 0 562105.2 2152134.3 1777169.1 431516.3 0 1447128.3 923887.2 723250 2644544.4 0 957390.9 0 1526867.7 568378.3 437553.1 0 0 561632.4 451958.8 832634.4 476708.2 660745.1 661335.9 0 703497.9 0 437901.7 672086.4 1492740.1 602926.3 465150.7 891387 548639.3 724745.7 0 744375.3 0 0 568534.4 0 1116692.5 1247547.6 0 0 0 0 0 486922.5 1267998.9 371263.9 0 1173057.1 0 1454325.4 1097137.1 0 440480.1 0 887557.4 978227.8 1471923.2 1850679.4 1190922.3 554868.1 1037580.7 949197.4 965253.5 674145.3 614772.1 1431355.7 409945.2 693437.4 434339 1345946 0 1600772.1 527116.8 1307042.1 1378443.8 1500743.2 0 0 957315.8 387450.2 981397.4 0 0 0 920103.5 344809.8 1112227.5 0 866431.5 1412480.6 470527.8 603844.6 1038172.7 996067.7 405988.6 516766.6 2073917.2 1366875 1802940.1 851112.1 717199.4 966718.3 1692228.3 542530.9 1056947.9 922766.8 1250443.9 0 0 1195968.9 0 0 1673117 0 0 879197.4 521564.6 0 652490 761290.6 1099274 0 1344728.4 267506.1 1611712.6 326891.6 319916.8 1680410.1 0 946346.9 1245417.1 808174.1 0 1900684.2 1589881.4 493912.1 1222154.9 858573.6 1273630.5 57726.7 450047.5 701743.1 1136442.4 1459815.1 1233670.8 1460994.4 640581.3 0 1462489.5 1307631.7 68935.7 1442601.2 1067392.5 1167212 674472.9 609386.6 1022888.7 0 0 3075173 901666.6 990597 591382.6 492866.6 1247946.7 0 0 794396.5 882888.4 0 1255745.6 874595.9 569850.2 1096916.4 1065736.7 563066.4 1513762.2 1645429.5 1044188.6 1581350.4 488597.2 1029192.8 1324165.4 1059491.7 586516.1 1190482.1 1167465.7 1611451.3 795148.1 1311431.1 1021604.1 648945.7 1449646.6 1165527 578840.9 0 1095256.2 129078.5 1129154.7 568202.7 1491233.3 673134.7 204160 688643.4 1032255.3 884136.6 1284067 509750.9 1609733.4 25093.9 942721.2 1629906.2 2988803.8 1779143.4 1110164.5 257071.7 606157.2 569886.3 1264813.5 1033467.1 288328.4 774286.2 734718 1524780 1099386.3 804142 507370.4 1348188.8 1212473.8 910142 0 0 1477769.5 198.1118_85.9 C05588;C08511;C20371 L-Metanephrine;Tenuazonic acid;Pyrrole-24-diol 3-acetyl-5-sec-butyl-;Ecgonone methyl ester M+H;M+H;M+H Multiple InChIKey=JWJCTZKFYGDABJ-UHFFFAOYSA-N;InChIKey=CEIZFXOZIQNICU-UHFFFAOYSA-N;NA 198.1118 85.9 3;3;3 198.1131_36.5 4687960.4 0 0 2733438.2 7486604.9 5018032.8 2793014.8 3705013.3 2253821.4 0 1630071.3 2863965.3 2927682.4 1877473.2 3443656.2 1419823.1 1224844.6 965402.2 3713461.1 0 1255371.6 0 1912661.6 2319348.2 1614717.9 0 623457.7 1279329.5 1969235.9 713652.8 2453518.6 2480142.2 2267815.2 1961284 1746421 1787988.9 3028878.1 2985893.8 3451950.3 2053300 3028522.2 2187462.5 2450603.1 2386921.9 7607465.2 3877785.1 0 5410440.8 1382780 0 3383627.6 2032647 1061518.6 1858688.7 0 0 0 1731385.9 3479174.1 4784572.9 0 4207193.1 1399053.1 2356989.9 395452.3 0 2995890.2 0 3843857 2434595.9 4815691 1242961 2122563 3656019 1546204.6 2561641.8 2856178.4 3179555.2 5315848.1 5140496.9 2144384.1 954561.5 223618.6 4152065.1 1745725.3 2940070.6 4891994.1 5301483.3 995855.9 3897108.1 0 885670.9 3319394.8 2364157.3 2932564.9 0 0 0 513639.6 870495.4 1407402.3 0 684627.8 1421364.2 2055951.4 2912508.5 1952617.5 3531708.7 2001825.3 4238314.1 5833603.1 4498959.3 3432755.4 3761102.1 195762.5 2183506.5 2003044.1 3846544.9 832771.1 4084585.5 2321687.8 3750148.5 3474143.7 1203558.3 0 5390469.7 972652.3 0 0 2515304.9 2795338 3162663.1 1571264.2 1420312 4025172.4 0 6486506.8 1391751.7 2424550.5 2348731.6 5904111.5 3186079.9 0 5091637 2064432.3 2132876.8 0 820685.9 1568113 3840382 3642282.9 824324.4 1243802.3 1198287.5 356613.2 1042629.4 1221864.3 1856916.1 3667969 5447725.2 4613650.3 1913959.8 4890322.1 3276936.3 3750104.8 1835930.4 3650739.6 3315224.8 1955437.3 2265240.2 2987283 0 3526059.9 2758604.2 1086217.3 3447037.5 3557964.2 2450610.7 2633823.7 331370.6 0 5089347.4 1264248.7 0 4796282.1 2289461.1 5229858.2 3105585.2 3400610.4 2680414.9 2191133.1 4706899 1410654.2 4846419.5 992722.3 1285146.5 766218.8 1990287.6 728409.8 973055.2 2175699 2313254.5 1330344.8 497644.1 5421521.8 1233515.5 791030.5 3443307.2 3592825.3 2262830.9 4034048.4 2872682.6 1410416 4397242.4 2697672.7 2063675.1 2317347.5 3016774.6 7495153.8 1124301.5 2614109.3 0 764464 1519709.8 2820014.5 4411319.5 1865881.6 3030057.7 4276680.9 3694690.2 4738578 944535.2 5151066.1 2323323.3 976958.3 3638481.4 3554858.4 4080094.6 541065.2 1747952.6 4598979 3679667.8 2939430 1758427.8 0 0 2167579.5 198.1131_36.5 C05588;C08511;C20371 L-Metanephrine;Tenuazonic acid;Pyrrole-24-diol 3-acetyl-5-sec-butyl-;Ecgonone methyl ester M+H;M+H;M+H Multiple InChIKey=JWJCTZKFYGDABJ-UHFFFAOYSA-N;InChIKey=CEIZFXOZIQNICU-UHFFFAOYSA-N;NA 198.1131 36.5 3;3;3 198.1266_35.3 11174542.9 0 0 0 15408674.7 36850046.3 113369776 12657382.2 9654736.3 69939784 294455349.2 121318497.3 19305862.4 10275295.3 200380212.2 9900778.9 11880570.8 11835515.6 12180959.4 12359062.6 12901248.2 261717950.1 101154433.3 861869760.3 9931806.2 0 0 256756933.1 35501045.4 33368225.2 12780645.4 10512526.2 9678704.1 87567753.4 10310498.6 98982983.9 27758179.3 155507223.4 109908727.7 10417410.6 84497787 14008879.9 21966098.7 21286611.1 21764833.2 242335535.7 11698108.4 15326693.2 9349633.2 0 9550193.4 0 0 0 0 0 53094526.7 48566026.4 221812508.4 120068917.2 5043733.8 348000868.3 67943645.8 62901550 398116336.4 0 0 266509520.5 195796450 495618251.5 0 279000742.9 7357016.6 0 0 0 270871029.5 4858340.4 0 0 184780524.6 12572746.3 0 25365963.3 40017452.1 0 0 40655183 10737990.5 8739569.7 509317381.1 0 315276719.7 77097922.8 0 0 0 0 0 0 0 0 0 9952333.8 1864494.9 92323.6 0 0 16206728.2 309020.5 174499203.5 478553.2 0 1025536.6 4507372 211787849.8 0 457883720.6 26136418.2 0 17526405.1 50792492.4 1150313.9 0 3235441.1 0 25303832.4 271403491.4 41550088.6 18262038.8 566995394.4 0 0 0 28179330.2 459366526.8 289758428.5 162828170.3 44337724.6 42534019.6 106379263.4 21540915.9 62639349.1 171502195.8 10845552.1 5599181.3 0 0 0 0 0 0 32835213.7 300360393 40557525.9 13468752.4 0 18908426.7 29289251 27973540 29755945.7 6708955.6 81638535 8028889.6 339408261.5 0 7498834.4 8019923.1 80638830.4 34995283.6 77294145.7 662350573.1 124215783.2 0 6507565.6 26915891.3 0 329641826.6 12766138.1 7789856.2 0 16060446.9 10899412.6 0 42713169 14086457 53096649.8 31037038.1 154339037.2 7868036.8 8949252.9 15228517.3 28339785.6 36258416.2 6486221.5 111753850.7 8199879.8 0 10650305.5 0 0 0 12899179.5 247501636.3 95236075.9 81958718.9 24661924.6 576332376.6 2875972.3 265223166.8 45104054.4 22111836.7 42432286.5 9101744.5 3667624.3 494677111.1 7093667.5 499083066.4 9128935.5 1426030.3 4880947.9 18005134.3 1748016 887019.7 15181284.1 19473052.7 154713805.7 5930627.3 28009494.6 8664042.8 9990189.6 6310016.8 159488128.8 210385243.7 1487438.6 21991602.2 13647641.1 87346960.4 6357886.3 1850407.1 0 0 4168235.3 2911167 0 0 1691778.5 198.1266_35.3 C01407;C07199;C07367;C10162;C10936;C11810;C14217;C14329;C14330;C14561;C14703;C15437 Benzene;Methysergide;Praziquantel;Nigrifactin;N-(26-Dimethylphenyl)-4-(diethylamino)acetylaminobenzamide;DEGA;Norajmaline;16-Dimethylnaphthalene;12-Dimethylnaphthalene;26-Dimethylnaphthalene;246-Triphenyl-1-hexene;18-Dimethylnaphthalene;135-Triphenylcyclohexane 2M+ACN+H;M+ACN+2H;M+2ACN+2H;M+Na;M+ACN+2H;M+2ACN+2H;M+ACN+H;M+ACN+H;M+ACN+H;M+2ACN+2H;M+ACN+H;M+2ACN+2H Multiple InChIKey=UHOVQNZJYSORNB-UHFFFAOYSA-N;InChIKey=KPJZHOPZRAFDTN-NQUBZZJWSA-N;InChIKey=FSVJFNAIGNNGKK-UHFFFAOYSA-N;NA;NA;NA;NA;NA;InChIKey=YGYNBBAUIYTWBF-UHFFFAOYSA-N;InChIKey=VTFWGFWAVPVIAA-UHFFFAOYNA-N;NA;InChIKey=YVPJVAWPIRGOJN-UHFFFAOYSA-N 198.1266 35.3 4;4;4;4;4;4;4;4;4;4;4;4 198.1318_31.1 1152387.5 752824.6 0 0 807887.8 0 664491.2 1025121.9 1240376.5 3465601 1232734.8 1216853.1 2494540.3 949881 1218283.5 0 0 1038171.1 882412.2 0 2568742.3 1436895 0 0 799173.5 1714204.2 1251441.1 0 1178727.6 1316461.1 0 4518352.9 946030.2 2175051.9 0 0 974102.3 0 736660.2 5788305.1 1055393.4 1372860.3 0 0 3178474.7 1139002.2 0 0 1045076.8 946281.2 977663.5 5181826.1 572684.1 1036305.6 0 0 0 0 0 2134798.2 0 0 0 759182.9 908939.4 0 1280725.9 0 1185423.6 0 0 1433224 0 0 0 936800.9 935828 2652091.5 0 674069.3 0 1737420.9 0 0 0 1592121.9 0 1344433.5 2210447.9 0 0 0 1147401.1 0 0 0 0 0 0 738732.2 0 0 653954.9 0 0 0 0 1729875.9 0 0 0 1107428.6 0 517565 2562547.6 1606798.2 1286908 1485110.6 1888587.7 1043226.5 444272.9 1993717.9 472695.3 0 0 0 0 0 0 0 1694735.2 0 898368.5 0 1957198.2 0 0 0 0 0 0 0 0 0 0 0 0 4504284.9 591944.2 0 1789743.4 945865.6 0 0 0 0 0 0 0 1017200.3 0 1132639.7 1450270 1037187.9 3224317.9 0 2865922.6 0 0 0 636221 0 0 0 685941.1 2210298 1367265.7 1207983.3 0 2970275.6 0 0 0 0 0 0 0 0 0 1026048.8 973535.8 514297.5 0 1139663.7 589153 2800873.9 0 0 0 0 928808.5 1135027.1 0 1587950.5 668218.5 0 0 0 0 0 1559979.4 2404715.6 4904461.1 0 1191787.8 0 0 1204852.8 719494.9 2443624.7 0 0 0 821817.7 1752946.3 536208.4 0 1360922.7 0 4070703.8 548436.7 3813319.8 0 714952.4 0 1396075.1 1023739.8 0 0 959063.1 2723334.6 0 0 0 0 0 1330683.7 198.1318_31.1 C07023;C14259;C17233;C18780 Granisetron;Stanolone benzoate;Dihydrotestosterone benzoate;DHT benzoate;Hexahomomethionine;Cycloate M+2ACN+2H;M+2H;M+H-2H2O;M+H-H2O Multiple InChIKey=MFWNKCLOYSRHCJ-UHFFFAOYSA-N;NA;NA;NA 198.1318 31.1 4;4;4;4 198.149_27.7 6064378.5 3579732 3600257.8 3893775.8 6635682.4 3345438 3696339.3 3608574.6 3107135.9 3560103.4 4231746.4 4040499.7 3686239.7 3652005.3 4344351.5 2968741.5 3598355.6 3618961.6 3301057.2 3287019 3533173.6 84339284.8 3566858.1 4116222.2 4142383.2 3089036.2 2881426.4 3825954.3 2514659.4 3134865.1 3827245.8 3214331.5 3452441.7 3794240.3 1216663 2493772.3 3838548.4 3674002.8 38500551.6 4507736.9 4734922 3911005.3 4329305 5667219.2 5028523.3 7628387.9 6289038.7 6860395.9 2883556.6 2415640.9 4910197.4 2564083.5 1902291.8 1369141.3 6160367.9 3919927.8 21758443.9 3914784.2 1949833.6 40876077 2459710 3089871.1 3143282 24640820.3 3288908 4077634.6 3038101 79530371.7 3244697 4660972.9 3876741.3 3617535.2 3814151.3 3456798.4 3071680.6 3269853.2 3255314.3 3732922.8 3395588.1 3784781.1 2802525.4 3840861.2 1055397.3 2561002.9 2981397.9 3288848.2 3339375 3598288.6 4013855.3 3281236.1 3782289.3 3575378.5 4392927.7 2646826.1 3450017.5 3616640.9 3167586.4 2244576.2 2821730.7 2812928.4 4549309.1 0 2109281.2 1489332.6 5464090.6 3720383.9 5107530 5194003.4 5252399.8 6591665.5 4970660.3 3453781.3 5907310.7 4586134.6 5433390.2 4781251.5 5125774.7 5035530.7 5634381.5 4264842.7 3509917 4213836.4 4798600.7 2365498.4 6227483.5 4515926.7 12514209.1 3652576.5 3677313.3 4167534.8 5978591.8 5188671.4 4836979.9 4043689.8 4532136 0 3422137.5 0 1872075.4 9170308.3 7795700.8 4739356.3 6603273 79321207.3 5066505.9 3165773.6 0 0 4422542.5 4278434 3766096.5 2701121.7 4143868.1 2462561.4 1454075.2 1330451.4 4501570.1 6299468.4 4096143 3721928.4 11630372.8 3824035.2 4995168.4 5597593.1 87698446.7 2951928.5 3817257.1 3679354.1 3616866.1 10847630.7 4548021.6 5992757.8 4277740.2 2834556.9 3345890.8 4321300.5 6476555 4176354.7 4947908.7 5611859.2 4247250.9 4909926.9 2755162.6 4570053.9 4250085.3 4611857.2 5071860.6 5835915.6 4272769.6 4071924.1 5008908.2 4079371.2 5378395.3 4282699.7 3932080.5 6068764.5 1458398.6 0 4149803.1 5053884.5 3982416.3 2813521 12514918 4494114.4 5292668.7 1974154.3 6139287.7 6851581.7 6862911.8 2637103.4 7931688.5 5818753.8 39804701 11193292.9 7315160.1 8147133.5 9988213.6 8087420.1 6893155.5 8394127.5 3983299.6 6074889.3 2232986 4554301.5 5267238.5 3524012.5 0 5294174.2 26631030.5 8709117.3 5239819 6631419.1 2621053.2 4618875 0 2689260 2255722.6 1140804.7 2075297.6 4109968.6 5160151.6 3046236.4 3731430.4 1505554.8 0 18449.7 1117665.7 198.149_27.7 C18830 Ethyl 3-(N-butylacetamido)propionate;Ethyl butylacetylaminopropionate M+H-H2O Unique NA 198.149 27.7 4 198.8549_53.6 0 6127812.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3993287.8 0 0 0 0 0 0 0 0 7911958.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6378995.7 5842291.9 10695944.8 11284391.2 8539472.9 9842280.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7717472 7063938.5 0 0 2550464.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5846166.9 4885485.8 11278579.8 8358382.7 7220753.6 7563500.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2261088.5 0 7474777.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8337399.5 8707607.1 15358754.5 11853010.3 7245937.8 3670964.1 0 0 0 2542175.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9415942.4 4008584.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8792643.3 8687121.6 12511157.9 9560908.6 6786526.3 7737826.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6680811.6 4857004.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5275942.5 5847287.3 13591454.1 0 198.8549_53.6 - - - - - 198.8549 53.6 4 198.8598_54.1 0 0 6072741.9 5015885.9 3566572.1 3317621 3433174.7 2706330.8 0 0 3065764.1 2546022 0 2472546.8 2633014.2 2890634.8 0 0 0 0 0 0 0 0 0 5416057.5 0 3471408.5 0 0 2645806.4 2963839.2 2768849.6 2614956.7 2777445.8 2099515.3 2303060.9 3201803.9 3803404.5 3942806 0 2392975.3 3103540.9 0 4309640.3 3620214.5 6262935.1 0 0 0 0 0 0 8773475.4 3133871.9 3762373.4 2594099.3 2637980.4 2002472 2852286.1 2736003.7 3584098.4 0 3383360.9 4041126.3 3134242.3 3490343.1 3641445.3 3079036 3706175.4 3447025.6 3106946.5 3161997.5 0 0 0 3994290.8 3618885.2 0 2328611.4 0 3088732.9 0 2672519 2102934.8 3034644 3511463.8 2913985.7 3855156 3513305.8 3671394.7 2740996.2 4775145.2 3604208.7 3712057.2 3619485.3 3150637.7 0 0 0 0 0 0 2539953.4 3195894.2 3335321.6 3508632.6 0 4108594.4 6044873.3 3389623.6 3505664.7 4494934.5 4490996.1 0 2444794.8 3403256.5 1111559 0 3940115 2590440.7 2757812.3 0 0 0 2752890.4 0 2714081.4 3434513 3516803 2361823.9 2667484.2 4488594.9 3448813.7 4511761.5 2104037.1 2883029.1 0 2329325.7 0 3148783.8 4826307.6 1604513.5 3375563.2 3339536.5 4536732 0 0 0 0 0 0 3401605.3 0 3986254 0 3980169.5 3312257.5 3175607.3 0 2197187.9 2869697.4 0 0 0 4842495.7 0 3099184.9 4061054.9 3118251.3 1660304.2 3091738.9 3291071 0 0 0 1989903.4 4522256.2 4169261.2 3581567.9 0 5886308.4 0 3789240.1 2298401.2 2719294.3 3305075.1 0 4622461.2 0 2329713.4 0 2476619.7 0 3438332 4765458.9 0 0 0 0 0 0 3515000.1 0 4167511.5 2836757.3 2648459.8 2994168.8 4634268.4 3287806 0 1900076.9 3107967.7 5024705.5 0 3144212 0 3202157.3 0 5314771.5 3041212.3 3564276.1 0 0 3249234.4 5419563 2981477.4 2932259.2 2278927.4 2164909.3 5297592 4661575.8 0 2157264.2 0 3280142.1 3237761.1 3435328 3565952.4 0 2402465.5 2648650.2 3458054 0 0 0 4087410 198.8598_54.1 - - - - - 198.8598 54.1 4 198.8622_58.2 439826727.8 238689645 270381835.3 269008102.1 348873218.1 394370378.7 393838404.6 362516100.8 392755876.7 365745976.8 417028242.6 369786312.5 372034061.7 375081702.9 382890754.4 376227973.5 362085141.7 376392040 390037888 376568209 379882272 382199407.6 374616193.6 408362504.4 388230081.8 278000976.9 272730532 348443275.9 421735571.4 434234070 375957408.4 386945731.2 386860004 353790546.9 452790759.3 378313581.9 388582363 394517255 368595334.8 356695039.5 413524794 374281255.6 384600172.8 353120108.6 354000948.8 408629496.7 365050167 344046077 266670152.2 261510489.3 229810754.2 266286943.4 322667104.1 321578211.9 376289298.8 398282523.4 362913279.6 368770823 420058814.9 382063137.9 409917168.4 440516629.4 407512028.4 373643251.2 415610419.6 454703378.6 393018172.5 372301797.8 425710541.2 424147341.8 388881732 362886327.9 353613547.6 398329008.7 300952112.8 301481036.5 377111800.5 393789861.7 369088702.4 398345607.8 378908183.2 419834211.7 491014689.8 353966303.1 376574276.8 346698213.9 350246113.7 366665224.7 365117214 331861433.6 399166462.8 350425703.9 301304818.5 399078752.5 359062852.7 356380196.7 348212443.2 257676241.5 252945840.6 238911363.2 228390256.4 257237907.4 253999249.8 402582915.3 383517557 366449139 399865252.5 352867872.5 393042514.1 428186321.5 415353867.2 380808028.9 394300439.4 374869341.4 405379475.1 336742403.9 385561321.2 349692624.8 358615482.4 363817746 349605196.6 410759193.3 367207509 261264461.1 390074754.9 345282472.8 411527074 348362247 349506999.7 349873121.2 348519563.3 345986420.3 407030753.2 387322504.4 347055422.7 377393593.9 360515277.7 526935185.7 360519258.9 363577452.7 378088593.5 360188060.4 354798323.3 335147508.6 398653590.3 465268912.9 356013035.9 354350915.9 304804453.4 242546580.9 349582354 178079411 350925336.5 349640649.7 371406390.8 384876571.9 350980390.6 334260998.1 313673539.5 408557198.9 367058002.8 362551218.3 379530431.9 372787771.9 434272483 479460913.1 371146402.3 367075357.3 398514305.8 389771751.5 372440804.3 396389324.4 387034841.9 329002369.1 217303917.8 384406126.9 390964174.6 400430384.2 378793385.7 398219130.2 403646466.8 373576919.3 349467098.8 367614083.3 349872687.1 353531513.3 389798829.3 341156533.6 384535532.1 368283873.2 354806586.9 369515645.5 340773501.4 361159811.6 389094010.7 386141030.3 387441411.1 376474054 243118452.3 267925651.5 287339915.7 281097064.5 383483735.8 422163115.4 401672242.9 398946651.8 411825328.3 404984006.2 383616093 375714782.6 395427264.5 398099128.7 378918927.4 394068126.3 382328167.1 405172893.1 379506988 381052423 351583628.8 383852228.1 379523936.2 389009332.7 300832370.5 288261501.3 380717456.1 378516449.8 405073404.9 375126552 352770641.1 365838969.1 366949909.3 314277650.5 348731375.9 347765290.1 554795027.2 353674311.7 350078350.5 375902098.5 367825282.1 372316816.3 369880389.9 374183198.8 345464707 271194210.5 266011827.5 242373806.3 354878138.4 198.8622_58.2 - - - - - 198.8622 58.2 4 198.9651_100.3 1604118.5 2095542.1 1935302.8 1534975.2 2071890.4 3580040.6 2624436.3 1154626.4 2374089.1 1974300.6 2403699.9 1662238.1 1864251.9 2258014.7 2184447.2 3133981.5 3649131.3 3487961.9 2190500.2 2108332.2 2122517.6 2819236 3710475.3 3067790 3217786.7 2256148.2 2493723.2 1503552.3 3149506.4 4608581.6 2592100.8 4080303.7 2842120.1 2951823.4 4927624.1 2409457.8 2853519.9 2683316.4 2896397.7 2824638.5 3554724.2 4462827.5 3945264.3 2408485.2 1456527.4 2324128.2 1862403 2401943.5 2296473.2 1794975.8 1220458.9 2207907.9 604276 0 2097604.6 3559854.8 2081918 2189712.8 4349683.9 1987884 3791493.5 3155254.4 3455377.5 2544527.9 3433700 3383809.8 3287575.9 2174422.5 3323960.7 2982879.1 2177898.8 2133138.2 1871886.3 2174610 0 0 2581328 2326747.8 2192181.9 2138590.6 2054592.6 2560711.6 3912810.1 2763325.1 2995909 2180747 2358521.4 2777393.6 2790131.4 3086306.3 4632736.1 2442796.8 1272263.5 4504944.3 3426641.7 2279465.1 1754013.1 1350342 1614803.5 1293381.9 1428248.5 1549593.1 2315974.4 3658391.6 2860163.5 1731837.6 2364901.8 1489540.7 4391795.4 2805050.9 3291382.4 2454956.6 2136521.2 2567979.3 3581353.9 2088172.7 2311059.2 2276601 2413234.3 2603914.8 3505524.7 2785837.3 3966625 2272137.5 3043392.5 2517815.5 6491105.4 2356540.2 2236963.6 2178696.1 2201158.6 2457016.7 2790273.2 2567112.6 2416647.9 2851389 2602934.2 0 2976769.6 2520948.5 2752295.7 2528710.4 2356181.2 2390288.7 3284586.3 4319049.5 2200813.2 734711.6 0 3839471.6 3686934.7 1044992.5 3511494.8 2086249.6 3855358.3 4568050.4 2958802.9 2441165.1 1898793 3712298.7 3461988.4 2960764.1 3240354.2 2168338 4405659.8 4831246.5 2458097.2 2000671.2 2988548.1 3458447 2165063.3 2955004.5 2187578.5 3127158.4 1362799.4 2218685.3 2065174.3 1739582.6 1953719.7 2999517.8 2241815.6 1781501.7 2224211.5 2400025 1686857.7 1975066.3 2129019.9 1702871.9 2066713.1 2752683.7 2364438.7 1927796 1644556.2 1918910.6 3193934.1 3392953.6 3645523.1 4093258.8 2127713 1667129.8 1604044.7 2431977.7 2785518.6 6895835.1 2498909.8 2716334.1 4204722 2848860.2 2580154.8 2496848.8 2191471.6 3777329.9 2453168 2275995.7 2268237.6 3523305.4 2187131.9 2716034.2 2270548.5 1991179.2 2919547.5 3109782.2 1664053 1395032.8 2612313 2303193.7 4196445 2572617.6 2345544.3 2492170.1 2769626.8 1863267 2241403.2 2586984.1 0 2356030.4 2580709.4 2791991.5 2518543.3 3054533.4 2369992.6 4191947.2 2585228.5 1740952.8 2272720.9 1535822.5 2919550.4 198.9651_100.3 - - - - - 198.9651 100.3 4 199.0012_91.1 3340304.7 1570406.8 770321.5 1044383.9 703175.5 670302.8 1033515.2 1287765 1256774.1 887269.5 1193148.4 810827.4 762759.7 690061.1 759031.3 771771.5 170025.1 812944.7 917906.7 1065855.9 1012967.4 1129822.6 1063308.7 974813.3 562602.6 341184.5 3113348.2 388928.3 433158.2 209283.8 797558.6 403503.9 1067419.2 963127.4 539178.9 420773.1 686110.5 523280.9 421144.9 412453.1 384348.4 390824.3 891925.6 604927.2 629710.5 680174.9 732618.8 516121.6 618065.6 554603.5 1000317.6 0 0 1658056.8 325997.7 604514.8 609710.7 533883 551181.7 574716.3 648833.7 650210.1 417584 647831.3 1525352.8 933334.2 529786.4 520069.6 491656 873016.6 1252943.9 1240420.8 1170005.3 1406113.6 1798771.9 466040.2 709322.9 976104.3 868330.9 759075.7 857837 599117.5 830017.7 567890.8 773844.1 728821.7 529282 623326.1 704644.3 658934.4 1097654.1 469791.9 983978 1030440.8 625403.5 1305693.3 1611230.6 971763.7 3708131.4 0 330910.2 321343.8 4014422.6 809558 1071315.7 976516.1 909610.7 775790.3 618317.9 608196.8 721285.5 840822.1 751419 783238.3 819123.3 671201.5 821682.6 659024.3 775455.1 843818.5 593320.7 641153.9 827826.8 498653.6 641744.7 520091 1230648.1 793536.9 681516.9 1067905.5 696627.5 732359.5 813476.5 679156.6 764754.3 660862.5 649032.3 1058058.3 620421.8 1155059.7 765454.4 617945.4 769109.4 753413.4 745599.2 606693.4 3296383.3 0 615524.2 196847.8 160435.9 79324.8 1108982.2 582078.4 1141504 892358.5 1162164.2 1212849.9 560503.7 609954.6 321770.6 343252.2 986231.9 998000.4 550312.6 1240702.9 668167.7 670862.2 544475.8 1221550.9 635951 1502356.6 694119.4 144673.4 456679.5 1023860.2 803018.7 783136.5 410145 842878 718610.6 1032750.6 487274.1 980083.8 1816082.2 1127635.4 660361.6 599654.7 730909.9 806579.2 427866.6 2689956.2 1001339.6 776916.7 654317.3 570524.3 1117581.4 1636934.6 0 0 0 370408 124973.8 833878.4 924984 656582.1 950321.6 847143.7 575833.8 1576559.8 610243.1 456048.2 1690331.2 801652.3 615804.3 597430.9 459709.2 570034.6 621385.3 742903 613636.1 852295.8 587972.5 361590.6 528142.3 480034 896840.7 1578540.6 1314545 620938.9 798111.2 666023 2092624.9 1315972.8 1960392.2 1656187.5 568894.2 768422.6 1064086.4 698350.3 594947.6 965465.3 1127000.5 1715674.3 620708.2 476954.3 599124.4 199.0012_91.1 C04309 Phosphoenol-4-deoxy-3-tetrulosonate M+H Unique NA 199.0012 91.1 3 199.0076_119.1 3825758.2 6347584 5953692.3 3729541.2 3683052.5 3773089.9 4589592.1 4581278.8 4261895.3 2516202.8 5005921.2 3997333.4 3994849.6 4470021.4 2859647.8 3981508.6 2796479.1 3150977.2 4031173.5 4033662.1 4258385.9 3974571.5 4394541.2 1518346.4 4551830.2 6013233 5782402.1 4266877 3630656 4878802.5 4547197.7 4925038.4 4630089.3 3848503.8 2256458.5 3972980.4 3675993.7 4097892.7 3603270.3 3392145.6 4109847.3 2159557.2 3723873.6 4217285.9 3773865.3 2733941 3077883.4 3706242.9 5217224.6 5116901.8 2891414 5665568.9 9219126.9 0 3774200.6 4325984.8 3883648.5 3573570.7 4332722.1 4700771.4 3722195.3 3697274.1 4299730 3118305 4085228.4 3328860.6 2986669.7 4065899.4 3817048.7 3780823.3 4277976.4 2848177.2 3474573.7 3757888 4966633.9 0 2854927.8 3673388.5 3648309.2 3727124.8 4385536.5 4050319.7 2233564.7 3934868.5 4109875.1 3916007.3 4292958.5 3939649.1 3483906.1 3208813.6 4430608.9 4711561.2 3310309.3 3959834.3 3317532.3 3646967 3920225.3 5067160.4 5376021.1 4331057.6 6001757.5 4069323.8 6949718.1 3915379.7 3748588.5 4856170.5 2841666.6 2803574.3 3151098.8 2551900.2 2798050.8 3387405.8 4594721.5 4134594.7 4521955.4 3851111.2 3987244.6 4715554.8 4463681 3927572.4 4595028.4 4594692.6 4434684.5 4254144.5 3935353.7 4268367 3151674.8 3759056.1 3736205.4 3871016.1 2860740.5 3403862.8 4072855.6 4234862.2 4351492.8 3873802.2 3662875.2 0 4297730 2903165.6 3740540.6 3897515.6 3908658.3 3877075.4 3611616.4 2444113.5 7666916.5 0 3506631.5 5384400.7 2560549.2 3506712.5 5488771.6 4071943.3 3583393.1 4958477.6 2050096.4 3628935.4 3400507.9 4005744.8 3146039.1 3709182.6 3357753.5 4435523.7 4440753.4 1786599.7 3085220.3 3808631.9 4054348.6 5120033.2 4431643.9 3777842.9 4463299 6532248 3569712 4035198.2 4559878.1 4337160.3 3797278.8 2239250.8 4184232.9 3822532.1 3754102.6 4082879.7 4030843.5 4162756.7 4203357.6 3962963.2 4448130.8 2977640.8 4345598.1 3691353 3234405.7 3858109.9 3581910.9 4047747 6278108.3 5316167.1 6457934.5 5955948.8 4763420.5 4354696.7 2656782.9 3532999.9 3942558.6 4507675.8 3947777.1 3882285.3 3469920.5 0 4056195.4 3059275 3463061.1 3701774.1 3655683.9 4434157.7 3939316.2 4036372.1 4091249.7 4387532.7 3874626.3 3778531 5335544.8 7710632.3 3998774.5 3462011.5 4076032.8 4392499.6 4373415.2 2807587.1 4262051.9 4346779.1 3455832.5 3147763.7 0 4480062.1 4161851 3555569.9 4500298.9 2374148.7 5374062.8 3524802.8 4014591.8 4672877.7 4661137.1 791469.7 3710919.9 199.0076_119.1 C11497 2-Oxopropyl-CoM;2-(2-Oxopropylthio)ethanesulfonate M+H Unique NA 199.0076 119.1 3 199.014_109.4 4334535.2 27306148.4 18968060.8 18966706.7 23488083 26219325.2 17021474.7 15419333.8 12262628.3 15788116.7 20419518.6 13575655 18551743 21679576.4 13825199.6 21007486.6 22425308.9 18214412.4 17564683.5 19959036.8 13077510.9 17032461.9 23989382.7 21636959.9 22244401.8 13838173.1 14759211.4 20534731.1 12247957.3 28200484 18574184.2 27601492.4 19947324.8 21226623.4 16735057.8 18686537 20484906.4 18489388.9 12926376.7 17306909.2 19003519.7 22312227.7 20598678.5 18047113.3 13874775.3 18373482 17679698.1 21494293.1 14643449.8 12348702.5 18293385.5 26793978.9 18023399.5 19220727.5 16751254 24884384.9 16427371.7 15966099.2 27279390.5 20597070 16899205 22936088.6 22218160.6 18531442 21255532 21383665.4 24871305.3 20199302.3 21763462.4 16576322.5 20540161.3 19245003.6 16384359.1 13996424.9 24180606.4 15551083.2 12374536.7 9823716.9 15353368.8 16742445 16960266.8 15662250 22492286.2 16341436.5 19941430.6 16852569.6 14967214.3 17778382.9 17681345.3 22520308.5 24211564.5 18029113.9 15100123.8 26896570.2 19358629.3 14380742.3 16842076.4 7764202.8 16162440.2 11399664.9 25439127.3 10180768.5 29427123.6 24481302.9 24198235.4 15153119.3 18422373.1 12844140 27326382.8 21772432 19635800.7 14218569 12396480.7 17189844.6 22641230.3 15148627.9 16618960 18351206.6 17920005.1 19000365.6 23703646.2 18556721 23226704.6 12512927.2 15347865.2 18324297.6 16542585.7 15204618.2 14191321.1 15377751.9 17817080.6 15494917.4 18448609.5 15241523.6 17911761.9 19349920.4 17898463.6 10738213.5 19718097 18671685.2 17806665.1 16022380.6 16214265.5 17162968.5 19341302.1 20265070.7 24477645 23145684.8 14226170.7 25877375.3 33583355.2 8354108.5 24135806.8 16648741.2 19028792.8 23652691.1 20427650.7 17027336.6 16981986.9 23284256 19559071.9 21314278.1 24788005.3 16821383.6 23910406.4 24340453.2 21178743.5 16873301 19403668.8 23038125.5 18310254.2 19701419.8 18344176.9 10301052.4 14297400.8 17003485.9 16372925.7 14845934.5 14001069.3 18363443.9 14845811.7 13799708.2 16441915 16601414.4 15244283.7 16215843.4 16522390.6 16148437 14463520.8 20012068.5 16910532.1 12587696.5 13035485 14867944.3 19452015.6 21061247.3 21103060.7 23377565.2 16320123.4 19954521.6 19118115.5 24143817.4 18193908.8 30824320.6 16925877.6 17563816.2 25254854.1 16609515.4 14918205.8 10991556.4 13634482 19269421.7 24120081.6 18846779.2 17099152 21148037.1 15565378.9 17889218.7 17674417.4 12235277.8 18290566.8 21162013.3 15599018.2 19089475 18223145.7 17735701.1 23962693.6 18913407.5 17058545 18310626.7 19492499.2 18611379 16789453.6 19641993.5 2512349.1 17420369.6 18416922.3 18444169.2 18738073.7 22131715.4 19132389.5 26032445.9 18951941.3 8784316.8 18057430.5 11770427.8 18710950.3 199.014_109.4 - - - - - 199.014 109.4 4 199.0282_203.3 1895131.1 759799 0 742027.7 1017048 1083741.5 488187.7 0 0 156224.8 0 0 339542.9 0 0 275899.4 0 0 0 484877.2 0 342500.4 453778.6 474038.1 2416526.1 348576.5 0 0 773705.6 0 0 0 422348 194412 0 0 0 0 0 0 0 0 298778.7 995846 0 1108748.8 753782.8 1027791.2 0 0 1733578.7 2167135 1516762.5 1876773.8 0 457111.2 539244.7 262770.2 579820 645769.9 607598.9 696979.2 1178647.3 516013.1 75933.5 887608.1 28391.5 459241.7 1487359.8 1328779 577767.3 0 488616.6 577992.8 881068.2 776715.1 340498.1 1231270.2 471282 687307.4 1082829 1326515.3 1266512.7 233965 177829.2 240505 498314.5 459826 498475.2 558052.7 747321.1 257405.2 0 639762.2 422732 0 1072818.2 0 0 814885.1 1798947.7 649414.2 0 0 0 0 0 0 0 373787.6 0 138603.9 1730847.6 0 361759.4 136087.5 434919.8 1474444.8 0 0 0 436489 2081746.5 0 0 0 114990.8 0 1217096.2 0 0 310593.5 1499454.4 2154027.2 281848.7 0 0 0 0 447639 0 0 85842.7 0 0 0 0 0 861390 832922.4 0 0 0 0 0 0 0 0 1609418.4 0 0 0 0 0 0 395906.8 455872.1 363811.3 1547893.6 446278.8 0 0 3637292.1 0 0 0 568908.8 0 0 0 1058192.1 462014.1 545356 0 507516.4 0 0 0 687276.7 510243 441020.1 1055454.6 419865.8 879124.6 0 0 0 0 0 520673.3 0 0 507745 0 538790.2 543388.3 512885.6 552452.2 448743.1 744445.7 593406.9 764917.4 0 661048.4 552214.8 0 0 0 621810.8 615948.9 604142.6 0 651736.9 675851.2 482524.4 0 475129.3 0 0 0 0 0 0 0 683490.8 0 0 449434.7 738983.6 607944.9 610152.4 0 4426597.8 0 0 0 0 199.0282_203.3 C07761;C14407;C14456;C19054;C19364;C19468 Cephalothin;Cefalotin;2-Chloronitrobenzene;1-Chloro-2-nitrobenzene;4-Chloronitrobenzene;1-Chloro-4-nitrobenzene;Perfluidone;1-Chloro-3-nitrobenzene;Nithiazide M+2H;M+ACN+H;M+ACN+H;M+H+NH4;M+ACN+H;M+H-H2O Multiple InChIKey=XIURVHNZVLADCM-IUODEOHRSA-N;NA;NA;NA;NA;NA 199.0282 203.3 4;4;4;4;4;4 199.0825_42.7 5015700.6 0 0 0 2351747.8 0 0 2538476.8 0 4765166.1 0 0 3807972.2 0 1168586.8 0 0 581130.5 4618538.7 694526.4 2413252.1 690965.8 0 0 0 0 0 4074848.8 1358726.6 0 0 0 10231303.6 3257180.2 3801154.8 10646262.6 0 721211.4 3776621.8 4367294.3 0 0 3294371.1 0 4706268.5 0 0 0 0 0 858259.5 7147532.9 6794022.5 0 0 0 0 5229799.9 1565976 1989499.8 553056.7 0 7582411.5 2067699.7 8603955.2 0 1566915.1 2566029.5 1580814.3 3129699.2 0 1230580.7 0 0 0 4528390.3 1180671.6 0 4325937.9 0 0 0 3837814.3 0 0 1194998.9 816714.5 1644936 2060854.7 0 5310854.2 0 4012454.4 0 0 6316839 0 0 2293732.2 3236817.5 661036.3 1073847.2 484002.3 4192619.7 732258.4 4208801.8 5076580.2 2265333.4 0 0 0 0 895842 254818 2921308.3 5418743.3 1295902.6 4009938.4 5872586.2 0 1204646 4809033.5 0 1627610.6 4309124.9 0 0 6435541.3 4634722.8 2269852.7 960205.6 394422.5 4530503.5 6106314 1677600.5 2477253.3 12390898.3 0 0 0 3197460.1 7382389.9 4064604.4 1645566.6 304524.3 0 2360710.7 1775717.5 1217913.5 5202020.2 648933.3 0 0 6625073.7 2923699.8 0 0 1735936.1 6456997.2 4530981.8 0 3115040 2487157.6 2140475.9 2041471.1 12256339.5 3382857.9 1737880.6 0 0 116319.3 0 0 1034962.3 0 2114537.2 4321412.3 1302229 1075101.6 5094972.5 752094.4 0 3014140.2 2252616.2 3952183.1 0 0 0 0 0 4294809.3 2732078.4 308673 4500413.2 0 4708750 0 524762.4 697060.7 2081160.8 3381911.5 733242 4583637.9 2832925.8 1372714.7 4764615.5 3991639 15923430.9 610828.3 6101910 3058478.4 6115378.6 4237029.2 0 6199147.6 2156012.9 1993729.5 1251338.6 3110725.3 2145883.8 0 1034821.4 1119418.2 726497.1 4781964.2 0 4428531.4 891149.7 2185770.1 5042559.3 3446812.6 6171317.2 3132435.1 1204690.5 3673943 3104900.4 2994251.1 1244331 1764790.8 2620640.5 4296007.1 705611.3 0 0 0 876932.8 4472538.5 199.0825_42.7 C16366;C18498 5-Acetylamino-6-amino-3-methyluracil;AAMU;Cymoxanil M+H;M+H Multiple InChIKey=POQOTWQIYYNXAT-UHFFFAOYSA-N;NA 199.0825 42.7 3;3 199.0881_81.6 3579256.3 2308034.1 3993672.1 2414768.1 2355073.3 3171241.4 2357818.9 1545951.8 2819757.7 1959943.2 1798434.8 2091361.8 2089543 2728142.5 2432813.1 992985 2024500.7 3153208.2 3968957.9 2356796.7 2627167.2 3122142.5 2054422.9 1900519.7 3525610.1 2406293.4 2618540.5 4003276.9 3439589.9 2411787.7 2446985.3 2350286.3 3167780.6 2271561.2 3357681 2355002.6 1947628.5 2457912.6 1276860.1 2106263.2 1555136.8 2470912.9 2521778 2041966.8 2038667.6 2775565.6 1574745.1 1856799.9 1771003.9 2102930.9 1794941.1 2239575.8 3344595.9 3180468 1493925.5 3148223.4 2202472.3 1989803.3 2168169.8 3140862.9 2675336.9 3110891.2 2122060.6 1995528.7 2428691.6 3331473.9 1742153.9 2590950.6 3920449.3 2591551.9 3067946.6 3112050.5 2496371.3 949272.6 2690188.8 2987844 2350146.1 2199992.3 3738505.9 3578810.3 2833833.6 1855372.2 1635156.9 1439755.1 2516321.4 1393945 2882246.7 1521244.6 3393004.4 1527037.4 2030333.6 1886444.3 2782899.6 1606477.2 1986032.6 2706667.6 3217251.2 2050854.3 2271668.8 2283241.1 2076967.4 2196093.1 2148128.9 2197099.6 3735649 2921405.4 2714394.4 2115357.2 2479289.2 2835490.6 2134950 2214310.1 2604236.3 2151620.4 3376141.1 2606518.4 2901525.6 1439690 2177732.7 2168918.3 1900579.9 2183173.4 2653517.1 1979970.5 2406277.8 2369096.1 3942754.8 2036145 1905564.7 1818050.9 2214388 3535264.4 1959624 2810108.9 1758290.7 2950735.6 1850550.9 0 1731410.8 1904208.6 2130875.1 2908414 2447754.9 1320751.2 3262004.4 2935325.4 3936815 3991674.6 4169851.6 2219467.2 4610050 1073959.9 1987766.3 1659940 1781637.1 1607212.3 1965441.6 1643279.5 1694890.3 2350414.8 2685044.9 2637936.6 1850465.1 2536715.5 2483403.5 4230204.8 1999810.4 2121145.8 3185584.4 1931222.4 2310906.9 2233096.6 2499618.8 3417330.3 1525606.6 1838070.3 2663488.4 2518039.7 2755340.2 2876454.4 3745271.6 2906187.5 1831578.1 2659903.2 1588381.6 2202902.4 3185340.4 2872073.5 2838695 2509356.7 2052403.8 1704505.3 2541214.9 1888780.5 3325259.6 2338540.8 3147172.7 2994331.6 2234845.1 1917308 2108001.9 2067122.2 2576846.1 1713814.3 3069480.9 2046705.3 2177044.2 2612845.2 2889668.3 1836133.4 3731840.4 2912463.8 3292770 2958101.1 3322418.4 2359806.9 3957256.9 2201133.6 2810724.9 4169042.4 2219118.5 3230059.8 2771098.9 2569226.3 3058563.2 2244483.1 2332104.2 3154403.3 1198845.4 2381572.3 2161956.4 2887175.7 2112124.7 982592.1 0 2201854.3 1812332.2 2226791.7 2300970.7 2929923.8 2221577.4 2890041.7 1338471.8 1912253.5 1750742.1 1631410.2 2849927.1 199.0881_81.6 C14742;C15042;C19433;C19479 N-Nitrosodiphenylamine;4-(2-Pyrazinylethenyl)phenol;4-Hydroxyazobenzene;4-(Phenylazo)phenol;para-Nitrosodiphenylamine;4-Nitroso-N-phenyl-benzenamine M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA 199.0881 81.6 3;3;3;3 199.095_27.7 21690856.4 11273101 13474146.3 13259808.8 23637174.2 13592030.4 13752493.4 13659187.6 13116116 14697772.8 14106796.5 15444158.3 14643409.2 15057647.1 14584683.5 14743949.2 14153805.4 15278847.8 13221588.5 14059363.7 15614088.5 14931377.4 14794787.4 14971224.5 14923403.9 11692548.8 12079029.7 15350893.9 14701647.2 13799817.6 15212194.8 14367328.9 14708117.1 15762717.2 13447499.4 14478102.8 15620014.7 16118330.1 14665139.9 17945026.9 19828854.2 15072869.5 16509205.9 24026044.2 24486010.6 22766857.1 25838321.4 28396472.5 11630725.9 12230648.8 22051332.9 10085354.6 9382133 9232800.8 20446938.2 14407295.4 15947333.3 20067858.7 14035057.2 17825581.8 15223664.7 16435651.6 13269296.1 16532997.8 15261200.4 19118893.1 15450549.4 18167367.1 16591692.6 19836423.8 19579925.3 17087668.4 16354977 21157161.4 10386826.7 9098010.4 16730597.5 19014762.4 17068331.6 17481871.1 16467889.1 18553521.3 13494533.1 15809809.5 19187237.3 13375456.9 17741586.6 18171478.3 19106334.3 17210467.1 17565551.1 20040528.4 19100521.4 18894775.6 15652818.1 17509492.6 17388827.5 9674002.1 9292526.7 11876550.2 12122829 10849092 10993911.8 9916364.4 15810053.4 15612064.8 16888382.2 16383914.4 16199028.5 16676638.5 17327780.2 16065956.2 17530396.1 16703945.8 17061138.4 17490847.6 17618986.5 17028935.3 16906454.2 16834663.8 16316130.5 18374100.1 16538915 11343952.9 18730959.6 17229835.7 13104638.7 18619687.4 15354484.6 17557449.3 16096836.3 17629922.3 20081204.6 18174911.4 19154091.4 15198383.6 15520220.6 5640666.8 14695278.8 32176752.3 22415675.4 14904646.1 22414403.6 22469311 17109551.4 13303888.8 12996240.3 11402248.4 14701233.6 14266475.6 10897367.8 11583598.3 8019720.3 10380932.5 13329925.6 6385440.2 19012454.9 16302639.7 20056085.1 17103167.7 16503693.5 18480238.9 18719531.3 20494518.8 17451543.5 18779500 18341398.1 16954668.8 10099027.8 16472202.8 20457173.2 19330242.1 17795888 10839614.3 10313973.2 17476208 18679375.3 12609041.4 14416662.1 16709102.7 19598153.5 21067492.9 14222953.1 20473523.9 18402434.6 20862029.9 20522089.7 18859838.9 18404013.7 17399761.6 18186755.5 18967952 20117786.3 16436698.2 14003077.7 16002053.1 14034207.4 8499491.8 13675128 15394102.2 12277765.5 11862596.6 13891387.4 11818920.3 18072940.8 17332276.5 16609325.7 16080029.1 16775197.7 16233172.5 17631939.7 17169029.3 13635562 17331149.4 24135186.8 13950516.7 17320542.8 18061341.2 17560500.2 18418530 16666677.5 18099018.6 11104459.6 11737725.5 16534463 17176395.9 14899054.7 20028504.7 16100196 19333340.6 18813695.5 17492479.1 16621315.4 18136161.5 0 18168997.8 16299052.8 17712204.2 17716933.7 19179405.5 18447648.7 17539935.7 16882103.7 10207499.8 12004158.4 13579772 19059097.9 199.095_27.7 C06579;C09853;C16644;C17454;C20789 cis-23-Dihydroxy-23-dihydro-p-cumate;cis-56-Dihydroxy-4-isopropylcyclohexa-13-dienecarboxylate;12-Dihydroxymint lactone;1-(34-Dimethoxyphenyl)ethane-12-diol;Paeonilactone A;7-Deoxyloganetate M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA 199.095 27.7 3;3;3;3;3 199.1009_44.9 82091092.6 43075469.1 55492160.3 54690159.9 93486269.1 55569018.8 55660319.4 58910688.4 54518798.1 59260717 55832914.6 61517030.5 60717920.6 59814428.4 59043480.7 60129681.7 55202493.6 61535490.2 52746640.8 57788629.3 61980990.1 59761316.4 60229112.3 60875457.1 57931001.5 46246431.1 46925775.3 62697412.8 58802293.3 51364355.6 59599498.3 55084387 58423539.3 61851507.3 50582774 58148548.7 60318922.9 64458686.7 61715975 72872511.4 76259637.4 57731911.3 63874292.4 94700056.5 95828002.1 93762982 99120655.6 110582871.5 44189026.2 43761012.3 85362786.3 40374210.2 36575197.2 38504625.9 81315422.9 55927590.2 70773529.6 75198457.6 58558918.5 77182524.6 60345828.7 68509173.6 57132847.7 75168389.9 64094134.7 70565358 54833641.1 80348681.5 65136863.3 80784612 76015941 68722949.9 63842269.4 68893173.5 38180362.9 35279144.7 69602472.7 79080688.6 67249422.3 67673210.7 64986691 65281732.8 40894598.2 70169873.1 79309295 57371795.6 72210007.7 72026360.2 72674952.3 68625917 70165091.7 73894676.2 72003514.3 63601228.5 63461571.1 74645153.9 68515492.9 39976844.4 38052618.3 43546189.4 48123591.4 43145480 43433744.2 42534583.3 61218954.9 66955097 66636470.2 61833096.9 63390569.7 66317466.2 68073715.6 66354426.7 68367143.2 69427370.5 65770327.9 69381504.9 68611021 70673625 69216277 67455194.8 67848898.6 73993309 64617716 44664994.2 73050374.9 66842731.8 48751689.4 77173335.3 64088389 70827152 66245984.1 68283698.1 78031361.8 69971870.3 73086244.6 62547397.6 63556853.7 27364996.8 59486958.9 125214358.4 89689615.1 59481530.7 88592249.5 89356706.4 67648586.1 52114484 46056137.3 44798845.2 55204763.7 50188072.9 43185203 42458479 34341393.6 46036991.2 52295431.7 28820654.4 73696018.4 72437818.5 75601968 65915219.6 64555996 70459212.3 76869602 77384937.5 68464297.2 71836673.9 67550104.6 68526637.7 43823924.2 72107808.6 80861900.6 75669426.9 75179332.9 41966296.2 39004268.5 69282844.5 73265625.3 55588388.1 59382393.9 67234211.2 75184809.8 82844111.2 60562601.8 78971536.3 75872810.7 78621723.5 87282286 73619085.1 76455032.1 67333341.6 72795786.5 75943223.8 76828618.9 63442347.4 55139144.5 64604345.9 53874712 30625020 51309176.1 54947211.2 48720751.4 42824118.8 55828655.2 51367608.5 75206168.7 74153766.4 70239809.8 67900012.6 74501015.8 66693261.4 72426155.9 70666476.8 53914422.5 70414910.8 68892671.7 59768114.9 74709390 75489157.2 66391856.1 72764133.5 66506834.9 68336196.3 44574636.2 44406288 63503916.6 68709752.5 58797990.8 73210153.2 69065745 74959200.8 72179711.6 69146780.8 72988128.9 72352425 0 71135428.5 64603620.9 76027442.3 65213903.6 73315274.6 72944296.8 66081697.5 71368156.7 39436451.7 42315193.7 49963733.2 73156406.1 199.1009_44.9 C11799 SKF 91581 M+H Unique NA 199.1009 44.9 3 199.1058_23.5 9673667.1 0 8226860.1 5943606.3 9970805.4 5767475.3 6967458.2 5950004.8 5829438.4 6816579.1 5643074 6200831.1 6715457.5 6701266.7 5599450 6056714.1 5729895.1 6333348 6648730.2 5885100 6779329.5 6374176.3 6677818.5 7679473.6 6178203.9 4967801.5 4930327.6 6301048.6 6184067.2 5673043.1 6206512.3 5879858.9 6340556.8 6567391.2 4896674.1 6537571.8 7310514.1 6353818.5 5946778.6 7700125.8 8529673.5 5983478.1 6568941.1 10593145.3 11327535.6 9302175.8 11210644.6 11714167.3 4506846.9 5735941.1 8736755.9 4454090.3 4512779.4 0 8108202 8647369.9 6942802.4 7640296.3 5936769.9 7318010.2 6581908.4 8279462 5607233.9 7325536.9 6898895 7438419.2 5829775.1 8025382 7566012.1 7578067.7 11255478.3 7151423.2 7089584 7413661.5 5999022.7 2718867.6 8102754.9 7202712.7 8928868.2 7760910.3 7082377 5336129.4 4643374.1 5537441 8123511.5 5606865.2 6907467.5 6485725.8 7466361.2 8612182.1 5665167 7796169.8 7808682.5 6380446.6 8227106.7 7313005.2 8167198.3 7916552 4165928.2 4543204.8 4884790.7 4753968.3 4060689.2 4361225.2 6855582.1 10793513.8 7453109.4 7158322.2 6602644.7 7231558.5 7034543.8 7784400.6 7348629.6 7431762.4 7385078.9 7336332 8285872.5 7496081.1 7949806.3 7729829.8 7587974.7 7802099.3 8506488 4903577 8323927.7 6978449.2 5012125.2 7479733.2 7253019.5 7785897.2 7133406.2 6930760.2 8446246 7079893.9 8474152.1 6237619.6 6796358 2973311.3 6009028.6 13263352.9 9156184.9 6444985 8770213.7 8444539.5 7036508.1 5305341.9 4690578 5100572.5 5835055 5516904.3 5417291 4823695 3112927.3 4203002.3 4957407.9 2665678.3 7750654.5 7021490.3 7936281.6 6764433.4 7064427.5 7804620.5 7612799 8183739.5 6621695.7 7924406.1 7134792.3 7812079.7 4675201.1 7457378 7590003.7 7276118.9 8758492.5 4746912.7 5212824.4 7553043 8559066.6 5167809.3 7020177.3 8289811.9 8926426.9 9720968.9 6413371.5 9052398.4 7737315.4 8247082.2 8137213.2 9451302.4 8019800.5 7009509.8 8077162.1 8325074.7 8461619.2 6505291.2 5790857.4 6903509.7 8192673.2 3382120.8 6018919.2 6786712.8 5188128.3 5383659.3 6536328.6 5365325.5 7662564 7717179.7 6661896.1 7174366.3 7767101.7 6476463.7 8290670.9 6912707.7 5706033.9 7883015.2 7551374.9 6340847.3 7878493 7306449 7067187.9 7746068.7 6779120.6 10900252.7 5444936.4 4471713.4 6547756.7 7593837.9 8591410.6 6936471.3 6976078.7 7937877.4 7222821.7 7438951.3 6941794.6 6921324 0 7136020.7 6512928.1 7600792.4 6887489.7 7508870 7374158.3 7186136.4 7196238.4 4836019.4 4860267.8 6785447.1 10900164.2 199.1058_23.5 C00843;C01411;C01500;C01765;C01766;C02344;C02462;C02484;C03039;C03985;C09844;C09848;C09871;C09902;C11384;C11388;C11389;C11390;C11393;C11396;C11397;C11399;C11400;C11410;C11411;C11413;C11416;C11952;C16772;C16909;C17073;C17125;C17384;C17517;C17518;C17611;C18017;C18770;C20261 (-)-Menthone;l-Menthone;p-Menthan-3-one;Borneol;Geraniol;()-Borneol;d-Borneol;Borneocamphor;endo-2-Bornanol;Sumatra camphor;(1R2S4R)-()-Borneol;(-)-Borneol;l-Borneol;(1S2R4S)-(-)-Borneol;Linderol;(-)-endo-Fenchol;(-)-alpha-Fenchyl alcohol;Sabinene hydrate;()-trans-Pulegol;()-trans-Piperitenol;37-Dimethylocta-16-dien-3-ol;Linalool;18-Cineole;18-Cineol;Eucalyptol;(R)-()-Citronellal;Nerol;(Z)-37-Dimethylocta-26-dien-1-ol;(R)-()-alpha-Terpineol;()-alpha-Terpineol;(S)-(-)-Citronellal;(S)-37-Dimethyloct-6-enal;(-)-Linalool;(R)-(-)-Linalool;(3R)-Linalool;()-Linalool;(S)-()-Linalool;(3S)-Linalool;()-Menthone;(-)-alpha-Terpineol;(L)-alpha-Terpineol;(1R2R4R)-Dihydrocarveol;(-)-Dihydrocarveol;(1R2S4R)-Neo-dihydrocarveol;(1S2S4R)-Iso-dihydrocarveol;(1S2R4R)-Neoiso-dihydrocarveol;(1R2S4S)- Neoiso-dihydrocarveol;(1R2R4S)-Iso-dihydrocarveol;(1S2S4S)-Dihydrocarveol;()-Dihydrocarveol;(1S2R4S)-Neo-dihydrocarveol;()-Isomenthone;alpha-Terpineol;dl-alpha-Terpineol;14-Cineole;14-Epoxy-p-menthane;Terpineol-4;Terpinen-4-ol;(-)-Isomenthone;l-Isomenthone;Citronellal;beta-Terpineol;gamma-Terpineol;Chrysanthemol;8-p-Menthen-2-ol;16-Dihydrocarveol;6-Methyl-3-isopropenylcyclohexanol;Menth-8-en-2-ol;Triazamate;()-Thujan-3-ol M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2ACN+2H;M+2Na-H Multiple InChIKey=NFLGAXVYCFJBMK-BDAKNGLRSA-N;InChIKey=DTGKSKDOIYIVQL-IUNFSSIHNA-N;InChIKey=GLZPCOQZEFWAFX-JXMROGBWSA-N;InChIKey=DTGKSKDOIYIVQL-WEDXCCLWSA-N;NA;InChIKey=IAIHUHQCLTYTSF-UHFFFAOYSA-N;NA;NA;NA;InChIKey=CDOSHBSSFJOMGT-UHFFFAOYSA-N;InChIKey=WEEGYLXZBRQIMU-UHFFFAOYSA-N;InChIKey=NEHNMFOYXAPHSD-SNVBAGLBSA-N;InChIKey=GLZPCOQZEFWAFX-YFHOEESVSA-N;InChIKey=WUOACPNHFRMFPN-VIFPVBQESA-N;InChIKey=NEHNMFOYXAPHSD-JTQLQIEISA-N;InChIKey=CDOSHBSSFJOMGT-JTQLQIEISA-N;InChIKey=CDOSHBSSFJOMGT-SNVBAGLBSA-N;InChIKey=NFLGAXVYCFJBMK-DTWKUNHWSA-N;InChIKey=WUOACPNHFRMFPN-SECBINFHSA-N;InChIKey=KRCZYMFUWVJCLI-LECWIRGMNA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=RFFOTVCVTJUTAD-UHFFFAOYSA-N;InChIKey=WRYLYDPHFGVWKC-UHFFFAOYNA-N;InChIKey=NFLGAXVYCFJBMK-IUCAKERBSA-N;InChIKey=NEHNMFOYXAPHSD-UHFFFAOYNA-N;InChIKey=RUJPNZNXGCHGID-UHFFFAOYSA-N;InChIKey=NNRLDGQZIVUQTE-UHFFFAOYSA-N;NA;NA;NA;NA 199.1058 23.5 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 199.119_70 1126525 0 0 0 0 0 654805 0 717024.1 0 0 1410031 0 0 411252.3 351785.1 0 0 0 572047.1 1354985.3 661273.8 341516.3 578392.4 0 0 0 0 790639 0 0 0 0 918583.4 0 0 528664.6 3880387.9 902810.2 0 302637.7 809819.5 360643.6 612742.8 0 0 483436.6 1031404.6 0 0 0 474392.6 2054614.2 0 545417.8 0 2321113.2 1867696.5 1207936.8 657771.3 0 849618 2379381.5 705391.1 1728304 2132607.6 352696.9 1316630.4 1903499.6 1113041.6 443808.8 217790.4 313305.2 0 202873.9 118834.8 341292 462700.1 0 0 0 0 508976.5 0 1683170 169503.5 594679.7 260871.5 452081.9 285077.3 688898.3 0 232421.5 0 0 65174.8 468457.3 0 0 490378.2 438794.2 0 0 0 1296329.1 996894.9 160034.6 0 528924.3 724462.7 490583 0 430859.9 560420.2 0 566339.5 0 3529538.4 0 581185.3 0 0 485890.8 0 0 0 1712786.2 464071.8 0 368066.5 1309995.7 290179.8 634507.6 401682.7 1254708.7 1130453.3 240381.5 0 585111.3 460514.2 263395.6 315356.2 0 284863.6 376947.2 888476.6 2071774.4 1230069.1 2267802.9 1165688.6 0 0 514022.2 0 607488.4 997234.3 455957.4 0 0 0 1187302.6 535817.4 0 559395.7 4776474.2 698505.7 483047.6 0 0 521710.3 540345.8 777683.2 875902.7 875756.3 0 1125165.6 567046.2 638150.9 0 727284.4 1856938.5 621413.6 0 0 0 0 0 677684.6 0 0 501652.1 1265674 706398 0 0 508257.5 0 0 419395.8 945888.8 0 0 0 454425.8 427393.5 3183974 346832.4 1339359.2 0 0 2021934.4 1871542.5 258893.4 449273 358261.1 589755.4 533411 867412.8 246806.4 652605.2 798242.1 1306902.3 0 2058292.6 581655.9 0 322741.6 270567.2 408491.3 315113 716431.5 0 213456.1 337952.1 1940241.7 0 2154490 2860014.2 0 855873.8 0 248974.7 585803.5 0 0 0 1191597.1 199.119_70 C07514;C07884;C19539;C19540 Amphetamine;Dextroamphetamine;245-Trimethylaniline;246-Trimethylaniline M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple InChIKey=KWTSXDURSIMDCE-MRVPVSSYSA-N;InChIKey=KWTSXDURSIMDCE-QMMMGPOBSA-N;NA;NA 199.119 70 4;4;4;4 199.1319_229.3 898305.8 0 0 609781.6 276436.6 262708.5 1236195.3 362902 1114390.3 965023.5 1350384.6 680760.1 202014.8 942562 691767.2 686398.6 761585.9 475470.1 653558 959260.6 651245.3 968158.9 914635.9 1158807.8 643107.5 749746.3 962406.9 924378.5 153305 220743.7 586577.4 353045.1 472164 715197.5 1055220.9 1014086.1 232603.9 726452.9 2043817.8 1513221 1941042.3 330040.8 708060.9 0 744740.7 1188648.9 433506.3 326741.9 1035657.4 604987.2 586841.1 1118405.6 759322 0 353467.2 0 978094.1 685597.6 1467450 636027 227547.4 956311.6 617295.2 1203601 1644381.1 977138 566545.1 1333974.7 1133562.2 1601284.2 708752.2 528070.3 770418.7 623305.3 1231126.3 243745.9 1649245.3 250312.7 392006.4 176996 867460.8 871410.5 536661.8 385414.5 739198.1 453758 564418.3 998337 55648.6 501910.4 1023824 1259633.6 455974.8 1091412.6 599591.9 514293 363882.8 1089283.8 724946.8 544082 1111267 628100.6 1337725 725647.3 767613.5 451316.9 897946 406191.1 298063.2 916507.4 1039376.1 764681.5 379607.8 448506.3 725914.4 1785814.2 95287.3 1389864.6 473710.2 1192371.5 633360.4 88566.4 1368300.3 754942.4 1075044.7 690246.6 530676.5 1161254.3 826937.5 875427.2 381204.6 898624.9 389082.7 728138.8 509670.4 1174746.6 1006658.5 900641.8 316568.3 958567.8 1269102.1 55740.4 288891.4 1321921.4 536151.2 422285.2 981443.5 185400.2 1326873.1 879316 1177760.9 1243912.6 976277.5 741712.5 393535.4 953552 857658.3 556129.3 244053.5 147228.2 272542.1 991765 911695.3 371532.6 682464.8 659209.7 828121.6 603260.1 1121144 317315.2 1106590.2 860309.8 1252893.5 792302.7 429977.7 1232802.7 609959.9 1465140.1 493170.7 530952.4 811069.2 1248839.1 335150.8 1633096.1 418290.9 1005158 90956.4 523921.3 1424501.2 1303551.6 561700.8 320763.2 342517 162655.2 712285.6 1006147.1 593522.8 887930.4 717512.5 559820.3 482494.9 740523.1 433388.4 1092368.2 915422.3 803127.6 351547.6 539111 837947 608759.2 482190.8 442614.4 520604.5 513485.7 439356.2 1099449.4 915155.7 945934.1 750704.5 723783.6 954771.6 1163180.9 1518764.2 1009598.9 485463.9 548259.8 1381418.6 644532.5 682608.5 757859.8 433207.5 1152449.5 1586560.1 2144130.7 732314.6 586404.8 338561 2368646.5 360098 668878.4 603749.7 710744.4 1101297 463873.4 432773.5 955303.4 1115903.1 199.1319_229.3 C07410;C10578 Pyridostigmine;Celabenzine M+NH4;M+H+NH4 Multiple NA;NA 199.1319 229.3 4;4 199.1326_17.4 1345645.2 3893090.5 2876541.8 1288622 1302267.7 3517209.5 14338167 1340545.1 1590088.9 7151973.7 42001972.6 15908054.9 4410045 1291300.6 27282666 1335165.2 1333154.1 1301267.5 1357704 1323323 1323166.1 37441648.5 12675806 127638412.3 4442087.2 1259410.6 2579404.2 34902461.1 3217354.5 2517340.8 1358626.8 3092793.8 2330925.7 9335977.4 2759782.3 11848405.9 2293948.8 19952478 15037558.9 1348281.3 13190455.4 1338955.6 1433926.7 0 2273533.4 33180434.8 1410720 1185368.3 2645964.9 1341806.3 1358142.7 0 0 238988.4 0 661001.8 5944073.1 4838387.7 31458965.7 15303459.8 0 49236522.3 8236635.4 7262245.8 57851600.4 0 0 38131117.5 26716870.9 69738761.8 0 38452676.6 0 81377.9 0 0 39016832 0 0 0 24840216.3 617208.9 0 2096316.9 3779381.9 0 0 4080316.1 307936.5 746679.6 72309472.9 0 45275851.4 8412136.2 0 0 3616795.7 0 0 0 193836.9 248928.6 137330.1 526375.5 171018.5 178425.3 228431.5 103974.1 1585923.3 157459.5 24082600.4 123941.2 93747 299521.4 168853.5 31047444.3 4423714.4 66910680.4 1702317.4 42913 1340161.4 4469976.7 179995.7 101555.5 0 223842.4 1601427.3 38938641.6 4161291 859098.6 84635564.9 170902.5 135728.7 202537.6 3102989.3 65522183.7 41388450.1 20020789.9 5081527.2 5721289.4 14117073 1327784.3 8048961.8 24819410.1 109818.6 240406.5 97470.9 175560.1 75705.7 2711308.3 1977797.7 2094938.8 2776613.4 47806839.9 5757199 2142383.2 2152630.6 2453837.3 2439047.8 4476134.3 2188651.5 2123206.8 10592070.8 2094570.5 52647639.9 2016255.8 2082880.3 1904961.6 9179208.8 4353262.4 10183062.5 101825003.7 17449762.1 2087687.8 2166315.3 2963090.7 2094148.6 50353727.3 2054862.8 2295775.9 1947703 2155429.3 2069922.2 2224298.8 4095823.2 2170097.5 7153314.6 5884967.3 21711033.8 2852818.5 2151331.5 1872404.7 2700444.7 4001766.7 2090353.4 15210214.9 6480058 2064655 1988431.1 754033.4 864951.7 771660.8 919495.1 36378774.1 12496733 10435684.5 2718039.3 84515105.9 797998.9 41306239.2 5432623.2 2244154.3 4678023 1170993.7 734063.5 72854498.9 712865.4 75021633.6 926214.6 776335 669396.6 2052464.8 797701.2 866927.4 2084518.9 1931650.9 22150140.7 897696.3 2176120 954706.2 1033023.7 804827.5 21869194.3 30602043.3 841338.8 1486308.7 1563527.5 10030224.9 786587.2 828176.7 842343.5 779618.9 724679.7 787025.6 953244.2 1012241.6 812246.1 199.1326_17.4 C05575 Hercynine;NalphaNalphaNalpha-Trimethyl-L-histidine M+H Unique InChIKey=GPPYTCRVKHULJH-UHFFFAOYSA-N 199.1326 17.4 2 199.1441_29.8 14159878.9 1690137.8 2603918.1 3532710.3 1163266.9 1414395.3 896234.6 3302701.6 3140664.9 1691269.2 1384470.8 1846053.9 1851188.5 1773455.8 1522957.8 1043158 1033215.3 960548.1 1392049.1 2004004.1 3561392.6 3342463.9 571448 1207084 1961051.7 3143462.7 2354243 1140712.8 3555960.7 1169137.6 1055560.6 986009.2 4673715.9 3049508.4 1814590.3 5609726.9 1386570.2 1495010.8 1019829.5 2355238 1918687.5 1747944.9 1180606.7 0 1830001.3 2222642.9 0 1129010.9 2543015.2 2889887.7 1404381.3 1793928.3 2157445.3 3596816.1 3297514.9 2165142.4 1340256.6 1341379.1 273069.1 1392865.3 597920.2 1394781.9 1543640.5 2558524.4 779312.9 6294170.9 2456726.4 9825979.6 1930395 951468.9 1907224.4 900158.1 688808.7 751695.5 2433397.9 3315942.5 414552.4 230253 1688425 1021557.6 6280777.9 866188.8 4566068.9 1598292 1530153.7 2257971.5 1742981 5436845.9 1663418 757973.3 963188.7 7460392.8 1621735.3 0 2999479.3 1487048.6 614184.8 2773394.1 2523078.4 854698.7 1744120 4611026 3309286.1 505660.6 2515656 2923859.4 1061286.2 2070542.3 0 1844961.7 2780249.6 5036829.2 5021350.7 2098174.9 3179009.3 1857798.5 1890182.2 3097113.6 1462863.9 2025869.2 1246015 1997391.7 1821319.6 3551678.7 3309212.3 702045.7 0 1193941.9 2770910.2 0 1529227 1726851.1 993866.9 6751759.4 1673802.6 1486931.6 340923.8 9147.5 432560.3 1102193.4 428525.3 1343856.2 3055995.3 1553066.3 671328.3 954467.7 3408836.2 3488613.8 4122072.8 380846.2 2394151.1 2963276.3 2017350.2 651186.4 1631062.3 442525.9 921901.5 2764306.4 1463746.3 1557812.4 1444334.6 772397 6134682.8 861253.4 1396924.5 862759.1 675797 1876487.8 727245.4 1297295.1 724003.8 1093485.8 1090003.7 2195719.5 3400990.6 2383013.6 10446980.1 1476789.3 1124619.9 2206965.5 765916 4251127 1882760.3 2011512 1032590.2 5593639.5 5698458 1396096 1133092.8 591611.1 838038.5 4700961.7 7200737.5 1013416.5 4867763.4 2064688.7 3214786.9 1007035.1 1845907.4 1779438.5 4164558.3 2876938.6 100991.4 1355235.7 1271280.5 136381.1 200987.1 1598640.9 837107.3 2499805.5 3283316.5 1795360.5 381023.6 3464384 1861764.1 1986215 1229225.1 556492.5 27433.4 2170761.4 986257.1 0 4631953.4 3506213.4 3326786.3 1325314.2 1488475 1410708.5 425734.7 4208478 952263.9 4602235.1 1049732.2 1317957.7 0 2841941.1 955560.4 2869201.7 3725672.4 1801852.6 4157853.3 4237724.5 1278849 5305038.4 4924764.5 1952522.9 7261606.1 199.1441_29.8 C06185 Slaframine;(-)-Slaframine M+H Unique NA 199.1441 29.8 3 199.1482_25.9 2043457.4 6838234.2 0 0 2351874.7 1767348.6 4592427.3 2224654.3 2396916.7 2368983.4 4422318.1 2093983.1 2123803.5 4747532.2 2217743.9 1868090.3 1466791.6 2170393.5 3464120.3 2526932.9 2476376.8 2412326.4 2089524.8 3201947.3 2278465.5 4344375.8 0 2604453.4 2148888.9 5082399.2 2432378 2171145.2 3691120.8 2014142.5 2408498.3 2792273.6 3618444.9 2415586 2201188.1 2338686.4 2307018 2506729.8 2327907.1 0 2222879.1 1934064.8 2134177.6 1665557 0 16724618.7 13448607.9 779173 0 0 1949204.8 3184074.8 2774868.5 3654842.5 1250130.6 2350637.3 3304635.2 3720500.9 2350175.6 1650283.4 4224936.2 2766895.3 947582.3 12092843.1 1583790.4 4638876.5 2550732.8 3113378.2 6380479.9 1448418.3 0 0 0 597478.5 1215394.3 9741645.8 2711178.1 1500178.2 2403292.4 1157857.3 4583563.1 1309280.3 3141658.4 1928276.8 2521250.6 1651776.6 1389288.8 4663642.7 3012896.6 999122.4 1661578.4 4400530 3965182.9 0 0 3405089.5 1150504.3 0 0 2330470.6 2690794.6 2707474.3 1998666.6 2434127.2 2096543.2 2710399.2 1590741.6 3210557.7 2428224.3 1933202.7 4259160.1 1717903.1 4944255.6 3737024.2 2704405.3 3505280.2 1978198.4 4998175.3 2639034.9 0 2323911.2 2004640.7 2634958.7 2023062.4 2552979.5 2005125.5 1539299.3 4061375.8 2629253.3 6046095.5 2607221.6 17884086.8 1467021.8 446893.7 2011027.3 2642067.6 2303073 1726569.1 1654188.5 1640207.9 3356457.6 3240968.6 0 0 8656966.7 1847199.3 16886686.4 0 702882.5 2414437.9 0 1676449.4 1436916.7 2176963.6 3370846.7 2014653.6 1654576.8 1184524.2 3121489.7 2019940.8 7247358.2 2235679.3 1984752.9 3101270.7 2849956.8 1252200.6 3005366.6 4845469.3 1276789.2 0 6910928.8 3058072.3 4409019.9 2347926.3 3640390.9 2338089.9 3123344.7 1335812 2415329.5 2717440.6 2013797.7 2277021.4 4232651.8 2456556.8 2498381.3 2365516.3 1147624.4 1915122 4933614.7 2384642.7 5211666.1 2207956.6 0 0 4073803 2553265.6 0 0 2334616.1 3751645.5 2704477.5 1308823.7 2140855 1099520 3992378.5 3587119.2 1946411.5 2934011.6 2808388.5 16965747.2 1545711.8 1755552.3 3805178.1 3262264 1857647.2 1243508.6 2099390.1 3117102.7 0 0 3110498.6 3131498.1 5015873.8 2442057.2 2758009.6 5971285.3 2798339.2 2204152.7 1515754.2 2068523.7 1739571.9 2313693.5 1031949.2 2004513.1 4835567.7 3699422.8 2039450.2 3863977.8 2654978.7 0 0 4615771.2 1158206.8 199.1482_25.9 C09675 Guaiazulene;14-Dimethyl-7-isopropylazulene M+H Unique InChIKey=FWKQNCXZGNBPFD-UHFFFAOYSA-N 199.1482 25.9 3 199.1693_25.7 1743299.3 1244960.2 1020428.7 674474.9 5059222.6 7709591.1 3908648.4 2719078.2 6351531.5 9592237.1 4708002.8 6648573.2 2904489.1 3013515.6 4323972.9 3409659.1 3150923 7557947.8 7184842.5 4417810.8 6589453.8 7051612.1 3998856.8 3954071.6 5143034 134192.2 342758.2 5053209.9 8938872.1 4733792.6 3993740.4 4104581.7 6525132.8 4456066.8 3345492.5 4419777 4896508 5053991.2 7039657 4793717.8 3113946.9 8170178.2 9328783.9 4441639.3 6523021.5 8273904.5 3095559.1 7017059.4 34.6 0 457144.6 974657.9 796315.2 636025.2 3589567.1 4112345.2 7405920.5 5846424.5 4238831.5 7700706 3388343.2 6755938 4666340.5 3684027.6 3038373 7681986 3848780.2 4264890.5 6377223.1 6259456.1 6519440 5946387.8 4153438.8 3153212.7 791675.9 570128.8 2765622.2 4343446.2 10829944.6 6697409 5171025.4 4272122.7 4758083.6 2737748.8 4450371.9 3238196.4 4343548.3 3517819.8 8191239.4 3808932.1 3664816.2 4355963.4 4514962.3 3385758.4 3844481.2 9174705 10512756.6 634880.7 546843.1 919668.5 501666.8 514455.1 564744.8 4978565.2 10846305.5 7040321.5 5196103.8 3664375.5 7477559.6 6574185.5 4305450.4 6401030.8 6342586.1 3366758.8 8014033.6 1876816.6 4888867.1 4796434.4 5188456.2 7549076.7 3001424.1 6023853.6 8426822.6 268926.7 6094276.2 7165462 3541936.5 6027966.4 3922213.4 4571289 3074737.7 6379039.7 5691373.2 7690834.9 3389796.8 3645478.1 3549388.3 600942.6 6854418.7 5862257.1 4322265.5 3410058.7 2965849.6 2850775.7 6452866.8 5810617.4 313830.7 151546.3 446716 1223909.5 1212548 1088345.1 8363643.3 2414838.4 3108524.5 3622481.8 4650241 4960773.2 4273184.7 4586762.3 6591954.5 4036171 4367827.6 6410368.3 3861041.3 5293265.4 4144732.5 4277971.8 11791886 4795939.5 6058795.6 3572324.3 4966763.3 1253254 1102328.1 4192680.7 6472123.3 3402557.9 5554112.1 4410316.8 15026403.9 4092350.7 3914510.8 6056527.7 4672724.5 4449754.6 4110610.9 3362149.6 3151842.4 4894219 5038037.3 4889811.1 9772676.1 3635628.4 5653037.1 3566627.9 1301193.8 1113682.9 1293120.6 766625.2 494300.4 431202 3859240.1 10454991.8 6381043.2 4893129.2 7253029.2 4087082.8 3904692.2 6292151.8 5765662.1 6751531.4 7297614.8 4987563.9 5144442.2 3149818.8 8269506 4397172.1 6114605.8 8734311.6 5660424.6 6812915.4 697489.2 708203.9 9825667.6 6675825.8 4043715.1 4339235.7 3978400.8 6180194.7 5207964.7 6994515.7 3482735.3 3787978 1290588 3507935.2 2870145.4 5436384.8 6116228.5 5843046.3 2646843.5 6222765.7 3844190.7 540403.3 688277.7 254397.8 2352248 199.1693_25.7 C09870;C12298;C16825;C16947 (-)-Menthyl acetate;l-Menthyl acetate;Menthyl acetate;Citronellyl acetate;37-Dimethyl-6-octen-1-yl acetate;Neomenthyl acetate;Decanoyl acetaldehyde M+H;M+H;M+H;M+H Multiple InChIKey=XHXUANMFYXWVNG-ADEWGFFLSA-N;InChIKey=JOZKFWLRHCDGJA-UHFFFAOYNA-N;NA;InChIKey=XLYLQUQHYUOPIW-UHFFFAOYSA-N 199.1693 25.7 2;2;2;2 199.1805_287.6 3320780.2 4643821.9 0 9540142.3 1057635.2 3006163.1 7195548.3 5406344.1 6892268.6 6501392.7 7666767.9 2115230.9 5251114.7 9691365.5 4173095.3 4323879 2853021.3 4592292.8 6544008.3 4099357.9 2285847.2 7662634.2 8980978.7 6555898.1 7591113.2 5677440.9 3850451.9 7416366.1 2642029.8 6734684 6320132.9 6608249 6739589.2 6537247.6 2741585.4 8694956.6 5253209.4 6526066.5 9914309.3 2337173.2 8784772.6 3129790.1 7051013.2 8936676.6 4509852.6 8149162.3 5765315.3 6977593.7 4133870.5 2838048.8 8018791.3 6117970.2 5459053.6 8266724.7 3344662.6 1944836.2 6693856.8 2908247.2 4389989 6766113.6 9659373.5 4874499.7 2912241.9 1132216 4556133.2 9124060.4 5830999.7 6627905.2 4963971.8 7570977.1 4817107.8 8041358.6 3476453.2 3090572.6 2204137.8 5696150.1 9101009.6 4616904 7232840.1 7988853.5 6746355.6 8353557 3228221.8 4664525 4072203.6 3293723.1 8780542.1 4742573.8 9316865.5 4577973.2 7460464.5 1077124.2 4944146.6 9064487.6 6793324.2 1070946.7 6451981.8 7116908.7 3231572.5 9741069.4 7951492.4 2685428.5 5910329 4210120.4 6561632.4 5612185 9092857.9 9367821.8 5606505.6 6186908.1 10419222.4 6792597.4 4578808.7 4003849.1 5213508.8 4907186.2 4755830.3 6073200.8 3540334.9 1841089.8 2038159.2 5918814.2 5658079.8 5164804.3 7198433.5 5141263.7 11352868.3 6200966.1 3135182.7 8218278.4 1544574.6 2445289.9 2958823.6 3966322.5 4311752.4 7838362.7 7038716.7 1083041.6 2923882.3 7371783.2 3496003.6 3737519.2 5591711.4 4359874.7 8346515.2 6340522.6 3102311 10090575.3 4238419.4 4499109.7 6701102.6 9604162.1 2214256.8 4861600.3 6469252.7 6714937.5 5806794.8 5663102.8 2430781.4 2768462.3 3053669.1 5793347.6 3757761.6 3268068.7 2510456.1 4911473.5 6237677.8 7163345.4 2783140.7 7361577.7 2999086.7 6506311.5 3845779.7 1638613 5512795.2 5516634 6959185.9 7677833.1 4321686.5 9335601.1 4913845.6 5228128.9 2511654.2 1524062.5 5233166.5 6572599.6 7070941.5 8159600.3 6007262.3 8332482.1 8409660.7 2131265.6 6380551.5 7350682.2 12969113.5 7117894.9 2267087 6743015.6 9547090.9 2981718.1 4963090.4 5400781 1312875.2 6457349.2 1019122.8 2984900.7 5891833.2 3866511 3176927.4 8080251.9 4782821.6 8812544 5784506.1 2673075.4 6119114.7 10131852.8 4425836.3 4461844.7 8087952.7 7571193.6 8565364.3 5725178 3723590.3 4345459.2 4583800.3 3068479.8 10979087.6 4034625 6878903 3955285 2690985.3 5188876.5 9083136.9 2964403.3 7206495.1 2770321.4 3149012.7 2514426.7 7451074 8858451.7 4113307.2 7144207.9 9734392.5 7002737.2 4543291.1 5340184.1 5847259.6 199.1805_287.6 C19109 Cycluron M+H Unique NA 199.1805 287.6 3 199.9705_118.1 3127849.7 6179899.6 6974462.9 7466518.4 3197714.2 2408483.4 3743123.9 3756157.3 3626917 2584846.4 4140988.4 2743239.1 2692567.6 2092117.1 3887169.8 2945556.1 3067144.3 3022619.4 2824623.7 2757584.1 3094032.9 2635759.3 2808419.1 2911946.7 2409539.3 7805103.9 8022935.8 2690522.3 3573953 2632916.8 3566759.6 2907835.6 3143564.9 2649970.7 3738310.6 3632438.5 3463759.9 2962844.5 3093006.1 2012594.5 3003765.3 3143009.5 4051890.6 2606186.1 3437043.1 2838662.1 3192668.2 2875081.6 5882125.8 5370834.7 14034221 9745675.2 8191068.6 8081749.5 2684725.8 2580637.7 3049285.9 2888080.2 2975043.4 2474835.1 3111857.5 2542423.3 2780519.1 2606665.4 2259502.3 2628588.2 2708750.6 2347031.5 2445164.3 3088323.3 3031284 2569208.5 3283663.1 3477700.1 9098457.9 7487476.1 2787115.9 2677448.4 2548958.6 2894521.6 3000342.8 2652040.4 3119642.9 2963818.6 3417763.8 2727820.8 3576623.7 3084010.1 2938692.5 2710750.3 3037844.9 3117417.7 3601360 3149206.5 4092285.6 3598910.9 3277971.9 7636775 7346051.4 10099441.3 10254961.9 8982669.8 5663635.6 2280529.8 2562216.8 3574861.6 2632599.2 3799625.6 2251369.4 2611131.6 3964698.9 3128509.1 3458651.1 3171618.6 2939304.2 2663527.5 3013144.7 3406261 3628312.8 3186150.7 2751138.1 2792180.4 3276214.6 6424650 2854608.1 3304284.1 4570303.5 2556190.4 3524375.5 3118682.8 2310047.4 3363481.4 2868150.4 2916035.5 2811092.2 2436824.9 2990022.4 7453196.3 3699065.7 2289863.8 2612350.1 3053150.4 2893655.4 3280572.9 3308291.4 3631667 6900569.1 6155417.6 12140199.9 6500116.6 6136688 3983770.7 2065372.1 2665970.4 3891321.9 3363101.3 2006083.3 3072704.3 4241435.1 2785882.4 3035949.5 2126818.8 3973488.9 4263204 2188008.9 3256961.5 3496628.6 2632658.4 2551220 2543909.3 2807223.1 2079756.1 3493598.9 5854310.8 6291769.3 3877067.3 3593671.4 3637730.7 3790735.6 3585126.2 3190943 5089133 3511866 2038756.3 3992342.7 3445994.9 3665591.9 2855604.1 3075183.9 2973118.6 3533966.4 3237956.6 4166924.6 2982557.5 3030854.9 2950289.7 7952372.4 4996791.1 13430029.6 10848517.3 7967494.6 6721522.7 2977569.2 3059465.4 3695308.4 3666583.3 3617350.2 2342389.8 3147522.1 3406500.2 2394901.8 3960076.6 2011995.4 2699000.8 2930251.7 2539352.4 2946456.5 2886010.4 3197609.4 2940392.3 3040524.4 2612827.2 8789059.7 9245202.8 2670113.3 2581784.6 2767182.5 2616843.2 2729661.1 2942405.1 1932733.3 2371148.2 2808692.8 3049969.5 7407672.4 2893398.7 3703356.2 2617078.5 2903949.5 3560872.3 2799000.4 3038752.4 3819295.1 6224666.3 4396707.5 7490977.8 2829146.5 199.9705_118.1 - - - - - 199.9705 118.1 4 199.988_293.1 164440703.4 95432313.2 44644065.9 40046681.1 158107184 0 101095954.4 125598928.7 0 0 0 95009269.5 0 0 116210408.4 143321341.3 160517540 132046287.2 137248120.7 94201274.3 0 138888939.2 151341993.6 94721874.9 132027717.2 35657024.7 21780043.4 84203756 110054588.4 118474332.5 113354039.7 123088256.6 71420800.4 114681079.8 119374573.4 105425482.4 0 81161217.8 92800391 95599596.4 79053190.5 88016159.9 108076694.6 86822591 77048955.1 80132166.4 77550095.4 100103202 49253981.5 31254508.1 7650544.9 15947993 13923032.9 13170735.2 57645324.5 78027362.6 98684532.2 109840741.8 98028460.1 130518964.1 128852879.4 124751782.1 135698330.3 119331152.6 108338093.8 104009866.3 90360978.2 65152777.8 90561158.2 110728910.5 62760545.8 82119443.3 130993154.2 90757415.9 24368511.4 13380246.9 41832140.4 65995698 93139579 96522251.6 60539745.8 52872498.8 94965638.9 80491749.9 127290367.3 115827278.4 124173888.4 113526511.2 52487498.5 0 124833643 136711686.6 124609903.9 123657416.3 106671581.6 100640738.3 118712355.5 45032480.1 25719935.6 16297134.5 10358317.2 11595615.3 15735709.9 42643783 77732466.4 66482107.4 40533427 75570379.5 81314091.8 122019348.3 124379708.7 92800832.5 104434451.4 122801416.6 75407596.2 108752223.3 0 133485826.6 114498250.7 125479208.3 108261371.3 85440833.5 116181382 34142815.1 52840010.4 89194464.9 72074156.7 74273919.3 38452039 70564181.1 101237976.7 92024974 81204398.6 124527960.6 112202912.3 131850847.4 97993347.1 106657821.6 104183879.4 132849695.8 106147803.5 119307821.2 102120682.7 116993671.7 96701558.8 139284304.2 28513861.7 11435731 8504856.4 15249584.6 14655501.9 22655854.7 50571792.8 80175120.6 35571934.5 93585459.1 129061674.8 86317251 102282237.8 132789159.4 80628970.6 67635580.3 122452352.7 78301022.4 149603303.6 138981579 51237325.4 138392523.8 122452895.7 90260221.2 132367322.9 116716487.2 112295386.7 18101903 53568971.2 78572879.9 74128401.9 79463901.2 95528352.7 98820641.8 94715463.2 117428092.4 103338716.5 90062176.2 69005822.3 81592886.9 66078251.7 114445688.8 113691319.1 122813103.9 108586427.6 123518357.5 90089139.5 125774101.9 45324043.2 59929172.4 43228896 34671665.5 12696769 13474409.9 10922333.2 11663054.4 44957193 75025133.4 99664814.2 119498381.1 91059977.8 91748274.1 98469981 100000423.9 112713003.6 68840760.2 98761006 101380594.4 76661775.3 140363392.4 114216021.5 102000112.1 142298560.8 102089901.4 79364371.2 81140331.8 31215532 7354855.9 37305348 72450836.5 63464743.9 97984891.4 105090989.4 110306065.2 82335100.7 92196094.6 110692401 101028653 137606394.9 77556342.5 100050536.9 123336457.5 117891389.4 75560364.2 104123243.5 111841274.5 133273800.1 50154107.2 41396703.6 42280788.2 50486628.7 199.988_293.1 C07395 Pamidronate;Pamidronic acid M+H-2H2O Unique InChIKey=WRUUGTRCQOWXEG-UHFFFAOYSA-N 199.988 293.1 4 200.0077_108.5 58956312 34248669.2 33033940.9 33166962.6 58951639.7 117128345.9 120199781.1 73005559.9 112977994.5 117214858.6 112237724.2 104283555.4 113480784.7 58844553.5 103624668.5 77788442 100055323.5 123384757.5 106377213.3 107619442.2 102920568.9 118715986.5 130356164.2 114795154.6 126710754.7 32838662.2 32688627.6 108147232.1 118293286.6 149820646.3 109971660.5 102506758.3 113448002.9 113911208.6 92718520.8 103692845.5 107426553.2 82934252.6 100127958.5 99501928.6 99528667.9 123531118.2 111625253.3 106847902.6 91351350.6 100265866.4 96577507.5 116732276.9 91629104.9 55037317.7 85131046.9 30984275.2 39743369.9 40793424.3 88361479.9 136968019.5 94360647 75114552.2 166178621.1 94207264.9 120200851.3 113352904.5 122602832.5 102127837.6 124695818.6 103130580.2 133639818.9 91044006.9 114563397.3 83578023.5 97523967.9 104849686.5 84780683.5 92459342.2 139644111.4 127366244.1 87698278.2 74904122.3 73210110.1 81863733.9 89257162.5 82899380.5 103775710.5 88442848.4 106873566.6 79703403.5 76571203.5 102961645.1 94857158.9 114433058.7 127931745.2 90166027.4 69034361.6 147046995 94135595.9 78894935.8 70689572 107112908.9 115483526.1 102262256.8 152119137.8 127202557.3 122206936.1 137127394.4 105626304.3 77331826.1 91803023.9 59476272.5 150161779.3 104694337.6 92129022.1 73254507.4 58472555.6 90500361 115515674.4 71781770.1 81058964.1 96822283.5 82898311.8 85635987.4 120826408.7 93926018.6 114121374.3 143535678.1 84865363.7 99134457.1 77935089.9 79880645.1 70647071.2 73524628.3 64789412.3 80403066.3 75665817.6 73077139.6 105048717.6 99501347.9 83422566.6 52682614.6 98973675.7 93808963.5 84507868.8 73728996.5 91239760.5 92807251.2 112541550.6 107082001.1 148171144 148182735.7 120844116.1 151696962.4 196837518.9 51823504.4 121448387.3 88870381.2 87946038.6 131117918.7 111867919.2 97172909.5 84196767.5 123164626.6 116465133.9 120916664 129184542 80356990.6 143778828.5 120046536.4 105054925.1 84039561 93510078.9 131190525.4 102959613.1 96799379.7 98971163 46935679.9 88914607.1 94212404.9 95285138.7 72280566.9 71005467 112730633.1 89188564.9 75206775.1 87605390.2 89278076.7 77187097.5 86515871.2 89804927.9 74677953.8 85888272.8 96616972.3 80396225.9 76704359.9 70025952.5 89553264.5 103960888.8 106710810.9 78121562.6 85613474.9 29020276 75546657.6 47904972 117082269 104517655.4 166583390.4 97703474.6 108227950 145660074 93231645.9 76542263.9 86833567.7 81059315.1 117002969.5 119758456.7 95378328.4 96696344.6 109644302 86794652.2 90495362.5 101372300.7 91915661.7 86417365.4 110439203.8 47878434.4 84288778.2 99986861.5 96482469.7 140810640.8 93799628.9 98428259.6 105969456 101638629.6 82676929.5 98217656.8 95630090.8 7428828.7 107509097.2 95884271.3 89652661.4 100461200.4 122610677.5 110008197.9 142185135.4 98770352.4 72542203.2 40977588.3 39717900.1 90497637.3 200.0077_108.5 C19164 Sulfur mustard;Mustard gas;Iprit M+ACN+H Unique NA 200.0077 108.5 2 200.0127_91.4 1243371.4 706118.3 523604.4 299971.9 501064.7 978464.8 604537.9 763536.5 731329.2 475492.4 665817.8 628900.8 592471 568219.5 498422.6 323302.8 552597.7 603846.2 705464 423700.5 445815.3 349602.7 416389.9 514829.8 495504.1 0 835752.9 610201.2 1484231.9 262627 366825.4 486140 385438.3 313004.6 0 406198.2 417903.4 452029.4 362694.1 487969.3 564155.3 424296 532104 720516.4 0 946999.1 381813.7 682196.3 346165.4 190789 0 0 0 0 893147.1 204757.8 319398.6 883553.9 607705.3 570952.6 514613.5 268015.5 657030.5 336550.4 599075.6 961998.3 875899.2 356591.9 390313.7 481057.3 822372.5 462413.1 440311.3 369543.3 1420663.7 0 574917.1 824447.8 658439.7 956327.8 410239.8 386453.2 1154649.3 324473.6 390696.9 809093.1 457191.8 506718.5 348330.8 389003.7 366848.3 762275.8 570777.1 444335.6 440189.6 442037.5 709609.6 412433.3 555265.9 0 0 0 0 824995.9 567267.5 581857.2 461734.8 392293.7 405177.2 979601.4 389063.6 1144269.2 422074 330487.7 655103.7 591024.3 0 537250.5 626600.7 557771.3 340218.8 0 363394.1 0 700957.4 1098759.1 375164.7 324615.6 507449.4 828031.6 386599 820354.2 598189 691966.5 292639.7 381973.9 437671.5 251067.7 640662.6 308518.7 277306 516512.6 0 325452.4 1201254.7 427346.3 0 0 0 0 0 149389.1 372131.8 342203.6 438532.7 372316 391047.5 505067.4 476270.4 788349.8 377239.9 374582.1 529483.7 684874.6 445463.9 706308.3 885312.7 306368.4 0 326023.7 391846.9 363371 358089 366164.5 334381.4 379395.6 843896.8 403779.7 0 1381513.9 0 0 0 437341.9 1083829.6 684974.2 665130.5 433040.5 447063 865867 424002.5 818961.7 519949.5 647102.3 515939.3 966167.4 0 471088.7 0 0 0 0 272677.2 537872.4 772872.9 373461.3 413545.9 490307.8 795790.8 353522.1 869297.7 0 508036 1006071.6 383161.3 349622.9 431045.6 346690 340371.9 483921.4 705096.8 1394543.7 1020799.2 0 390406.9 463159.6 492156.2 1017527.4 508798.8 533747.3 356159.9 1012160.1 361156.3 508943.4 483058 507697.1 400730.2 589586.4 471668.1 565819.7 418627.5 473668.3 402467.3 415832 419797.4 0 0 200.0127_91.4 - - - - - 200.0127 91.4 4 200.0361_53.9 7679695.6 4739096.5 1982561.7 4113232.4 9420709 3904404 2355884.7 8113140 2417598.3 3359461.4 1649356.5 2710825.2 4805946.6 3535265.6 2019410.8 3187793.8 2992130.7 2467165.8 5973338.8 2881734.6 3111549.7 6774819 3348594.7 2683114.7 3236458.7 7423386.4 7029215.7 1479866.7 7882167.9 2268269.7 2998389.2 4996442.9 3509879.3 3157703.2 3112999.2 2725524.4 2609161.7 3051062.4 2222946.8 3966833.6 6014628.7 2964200.8 3452773.9 8588097.6 7928634.6 5440122.9 7613059.2 9805639.7 8189456.2 157280.2 2525528 7577382 0 3607326.5 3328577 4002144.9 4218601.8 8865114.5 4358281.4 3025848.6 3353554.3 4621007.1 3000962.8 3876053.6 2788725.6 3823507.4 3723540.8 3557198.1 3843837.5 3449957 2932807.9 3673830.3 3698864.5 3801382.9 12517083.5 15584497.9 4427876.4 3871154.6 3579795.3 3681187.4 3884803.6 3879035.1 4990125.5 4343405.6 4517032.1 3716446.9 3562809.3 4169003.9 3866528.7 3864138.9 3779226.9 3546460.1 3386645.3 3939272.6 4362019.8 3895112.9 3411869 1590119.5 1246366 7157111.5 2445460.4 7325011.3 2475536 3036757.1 4175428.9 3786517.2 4151437.1 4027390.1 4105781.2 3923837.1 4052335.2 3870688.8 3572693.4 3975082.8 4006914.7 4228646 3655941.7 3861703.3 3810645.7 3812076.2 4206050.7 3474117.9 4050179.4 2643668.9 4040523.5 4028335.7 6000506.7 3913778.5 3940894.6 3877068.9 3612146.7 3650121.8 3955266.6 3654826.2 4194536.9 3720545.1 3744531.8 17323690.5 3363637.1 6564707.6 4906347.2 3675625.4 5054273.4 4892726.2 3829974.9 14463239.1 5308915 5701074.9 5105534 1294111.5 745268.6 1065360.6 2938328.5 2709219.2 5096202.5 473005.7 5010532.6 3992550.7 5137368.3 4987794 3752500.8 5409265.9 4681790.1 4893782.3 2155158.6 3860527.5 5330034.5 5408678.2 1417156.6 5134625.2 5043651.3 3780736.2 3476667.2 2261782.6 1132932.7 5047444.4 5263319 2266784.4 3522234.4 4195821.2 4289345.4 5517805.3 3708412.4 6312962.8 4865125.5 4306420.3 5625805.6 4598286.4 4380832 4571825.3 5635826.7 4602182.1 6089454.8 4446712.9 4402419.9 4184355.2 5296149.2 4205519.2 13408189.8 3760737.6 11051539.8 2581010.1 4013638.2 3596320.7 3464998.5 3410460.3 3529012.9 3876163.8 3457089.4 4527415.9 4009674.8 4293832.5 3203178.1 4191915.7 3937265 4026365 4377349.4 3746284.7 4242337 3338819.2 4048722 3939071.8 14855378 2522350.7 4189336.3 3916207.3 3493969 3759136.6 4569031.5 3846727.6 4124641.6 3402513.3 3074724.9 3983135.5 7143632.5 4290288.6 3628916.5 2992036.8 3163684.4 4669742.8 3134832.2 4166771.9 4083555.7 1212492.6 1594665.2 10293770.6 4262656.3 200.0361_53.9 C03145;C03804;C05071;C08265;C08295;C11468;C20360 N-Formylmethionine;N-Formyl-L-methionine;S-Methyl-1-thio-D-glycerate;Chlorsulfuron;Alliin;S-(E)-Prop-1-enyl-L-cysteine S-oxide;34-Dihydro-7-methoxy-2-methylene-3-oxo-2H-14-benzoxazine-5-carboxylic acid;Benzoxazolinate;Sodium methallylsulfonate;Sodium methallyl sulfonate M+Na;M+ACN+Na;M+ACN+2H;M+Na;M+Na;M+H-2H2O;M+ACN+H Multiple InChIKey=PYUSHNKNPOHWEZ-RXMQYKEDSA-N;NA;NA;InChIKey=XUHLIQGRKRUKPH-UHFFFAOYNA-N;InChIKey=OKYHUOHBRKWCQJ-IHWYPQMZNA-N;NA;NA 200.0361 53.9 4;4;4;4;4;4;4 200.0415_99.3 13190833.3 17452929.3 17093685 16094291.8 13460038.3 17955529.4 20256411.4 20471936.4 18622476.4 15433927.9 21287405.1 20095221.6 17924504.3 16553271.4 23859717.5 20344268.5 16787133.6 20040655.1 12939955.9 18197091.1 18093352 12269302.5 19860722.1 21006021 19245520.6 15017620.6 14861339.7 16846609 13610266.9 11059647.9 12680070.7 19413874.7 16749648.7 17984070.7 18744094.5 16538452.9 20618974 19656908.6 16617325.5 21276981.5 15874492.9 19242730.1 22679475 13307727.5 14968587.3 14997367.4 12927021.5 13267859.1 15988164.6 12710661.6 13622060.8 15765248.7 11875962.5 11849923 15497077.8 14442971.2 15879275.4 15166034.5 12985779.2 14676747 11429518.8 13007547.8 9987581.2 16434878.7 17692462.4 17774238.7 16928350.9 15773575.3 18762870.4 17295366.8 17468580.9 17356220.4 15259065.3 15038340.3 13610506.9 13956673.9 18659078.2 17183216.8 18220729.2 16833358.2 17324115.6 18405909.1 20786163.6 21151190.6 19061418.9 17118925.8 15628259.3 17888824.3 21460087.3 19035835.2 25492487.8 16259882.8 19145597.2 21367560.4 20363827.2 18161219.4 23107004.5 14568694.7 14300950.4 16761900 15050290.3 13401917.5 13333467.6 20980862.1 13698223.2 14845938.8 18031761.8 14482742 19977283.7 17748191.1 20062263.9 17439708.5 20219585.1 21065931.8 17634468.4 15354320.4 18694586 17596494.6 16014706.8 16319418.9 16669321.9 20013346.9 19640515.3 13182063.6 19276598.7 17036699.1 21947123.5 12789008 16914724.5 15726865.1 20893015.8 20325948 19532442.2 17093939.3 20682504.8 20228281 18394360.6 22158815.1 19762130.1 13886558.4 17986443.1 18447754.3 12595178.3 10851316 19465736.6 25499236.6 16966892.7 16627818.5 12918345.2 12943955.7 13549572.6 9921430 18467871.3 15718470 16042096 21017605.9 18670456.2 14135662.7 13528704.9 17438331.2 17494275.9 18377932.3 18029735.6 21451138.8 22042552.4 21817083.5 15886692.8 20058860.3 20670108.5 19067277.6 17632069.4 19263028.7 18983866.5 13333370.9 11970655 24104593.6 17666182.8 17982991.6 16395390.8 16638074.3 18749448.5 17007926.5 20759490.1 27627417.5 16328245.7 16856261.9 18809314.8 17158556.8 16475778 20223547.1 18075523.6 15641759.7 17261006.3 16868706.7 19257467.8 18483208.8 18923430.5 14393780.8 13716438.4 13911087.6 13572032.2 12940250.8 19119194.3 19287818.9 17477771 20555670 21447208.6 22250213.4 19449632.3 19624309 15377749.5 17074657.3 14454736 18591567.9 15708747.4 19136067.1 19400473.5 18838746.3 15988441.8 18400331 16652963.4 22350077.8 11654384.4 10847366.8 18265464 19597856.3 17511018 17519560.6 15447668.8 18979195.6 20202622.2 16893063.8 16267263.1 14713234.8 20552635.3 17140412 16266728.2 20763193.6 20701493.9 22226032.9 21990330.8 21905422.7 15474617.1 12821965.3 11741587.8 14588803.6 16322489.6 200.0415_99.3 C07316 Sulfasalazine;Salicylazosulfapyridine;Salazosulfapyridine M+2H Unique InChIKey=NCEXYHBECQHGNR-QZQOTICOSA-N 200.0415 99.3 4 200.0684_64.7 4227084.5 32110543.1 17295389.5 15805552.2 4807611.2 9753390.3 4744286.8 8080497 4581817.1 5182809.7 6849393.3 5302499 4845769.5 6267087.3 5960384.2 1807291.1 5323070.5 6458294.8 5372617.4 6582570.3 1009909.1 5773172.2 2822826.5 5267655.5 4378151.2 17666171.3 17901992.9 8125731.9 6354583.2 4412478.8 6120834.1 6420723.4 6252555.5 0 5890232 5044936.2 5327576.9 3815655.8 6777671.8 5281380.7 492019.4 4105346.8 4421158.9 4565619.3 4191171.2 5570143.4 4829720.3 5745016.2 16509824.5 16586541.6 33556956.1 27695788.4 15748611.6 16356975.8 5542226.3 5648840.5 4764744.6 4985599.1 3696848.6 5140433.4 4043728.4 4343326.2 5958644.4 4782364.5 4101233.2 5611389 4231869.5 4306498.6 6269341 5999047.9 4880575 7321390.2 1886961.6 3605689 15781329.1 15700739.1 5724224.7 2797655.1 5491353.1 5989375 3344295.6 4500089.2 6659070.8 5426224.9 4469132.1 4376681.8 5389854.7 4374577.6 6908086.8 5399003.8 4116711 5260376.6 9498141.7 2826657.6 8396676.4 5053296.5 5648503.5 16393121.8 15809588.1 38324329.3 34444225.1 16737612.9 14345422.6 4978145.4 3295452.6 4851979.7 5549292.7 5604514.1 3403874 4520323.6 5083989.1 5685614 5364379.3 4746026.9 3914852.6 4806172.4 5717306.3 5086195.5 4718051.3 5198905.5 3920701.1 5495831.7 4891828.3 16658836.9 5353999.1 4357053.6 13682791.9 4865690 3389412.5 5187335.7 4939780.1 6925278 6705040.3 7420694.7 5625204.5 5161623.8 5681871 0 5887436 3487674.2 5003396.7 4420144.3 3589875.4 4695345 7582967.4 4568138.2 16550633.8 22472582.7 29738863.5 40855800.6 9836069.3 6580053.1 6327511.7 4424540.9 5754565.2 1899068.3 3501850.2 6373338.9 7467974.4 6001089.5 5941271.4 5794142.1 3803157.2 4312415 5787208.5 6226076.3 6148410.1 5710104.9 5724964 3567651.6 2966057.7 4337061.2 5584900.5 13120378.6 10242836 2880571.2 4618283.1 6027550.6 5750314.5 5906897.9 6207033.7 5584843.3 6704832.6 4869434.1 5848251.9 6072154.6 5718204 5949474.4 5832650.7 5703702.4 5962135.4 5753091.5 6698648.8 10412587.2 5043926.8 5633631.5 17416682.3 17437236.9 34844106.7 37388296.3 16123412.5 14577411.4 5940129.7 3838201.6 5129296.8 5464034 4415952.6 4546870 5564228 4819932.6 5842500.2 4683673.7 6241611.9 5476880.3 5324179.1 4426549.7 5546859.6 4085587.6 4982356.8 5755895.6 5296162.5 5429373.8 16812145.1 15984280.5 5017460.6 4654887.3 4608469 5013452.8 4396470.1 6837184.6 4678678.5 12337719 4124680.2 4868334 0 4553007.2 4544178.4 4984022 5310062.9 4135273 5840931.7 3442922.9 5254087.2 16023928.5 12741885 32691588 4445352.9 200.0684_64.7 C03584;C08289;C15178;C16402;C16414 3-(Uracil-1-yl)-L-alanine;Willardiine;Isowillardiine;5-Nitro-2-furancarboxaldehyde (2-hydroxyethyl)hydrazone;24-Dihydroxylamino-6-nitrotoluene;2-Amino-5-hydroxyl-4-hydroxylamino-6-nitrotoluene;4-Amino-6-hydroxylamino-3-methyl-2-nitrophenol M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=AZSWUZQIIMMKOZ-UHFFFAOYNA-N;NA;NA;NA 200.0684 64.7 2;2;2;2;2 200.0973_75.1 237628.6 525577.2 317812.2 620326.4 996185.6 566186.3 366406.5 0 662868.6 547860.4 383131.9 351094.3 422734.8 555543.4 13201.4 1445723.5 719529.4 978622 518874.6 146614.6 583927.3 528844.3 192747 90243.6 346688.6 246789.9 820015.2 586432.8 914244.6 358708 776105.7 342561.5 85187.7 910694.9 0 139500.3 314971.1 303351.2 158084.4 499245 422869.3 554279.8 132445.4 135659.2 578889.1 192943.3 0 24037.3 383953.2 406466.7 483245.9 675448.3 583370.3 633528.2 366822.3 445513.8 360600.9 331799.5 689365.2 466300 633541.6 444880.5 534383.9 488792.3 693159.3 717180 309804.9 488893.6 443276.5 549495.7 281215.4 309403.7 439427.8 376259 509412.1 664746.4 508758.2 570599 251663.6 279194.3 482523.4 266315.6 566341.2 161396.4 535737.3 134676.7 235273.5 246175.1 364063.8 238005.8 2289916.4 213454.6 105188.1 61133.8 184441.9 226309.7 471082.7 391211.9 334991.3 0 506601.1 217571.5 219421 722793.3 497362.6 145750.8 625472.8 578560.6 322509.1 1113168.1 690560.7 289180.5 810969.6 855189.5 291391.9 1401055.9 517867.1 337449.9 508498.3 246383.7 405940 471254.5 55121.3 315032.8 326404.1 343895.8 1104314.7 192922.2 59929 820856.3 404738.5 734320.4 442521.2 190606.1 31954.7 602200.3 384957.9 0 32719.8 435860.3 80962.9 1105400.5 251883.1 278564.8 845026.3 412406.8 607032.6 416764.1 0 369053.2 2629735.9 296289.4 391394.5 363397.5 402300.8 284118.9 220964.1 373395.7 545093.5 432842.5 402253.4 496219.1 414376.7 375336.6 391909.2 678023 633500.5 398997.7 293818.6 257184.4 346616.4 290167.1 435297.2 359676.5 0 319491.4 558698.5 499560.5 703239.4 447319.2 431403.7 569013.8 275082.3 319456.1 352640.2 303117.3 450326.9 312652.8 717990.8 406025.8 329002.8 243873.6 389772.8 404269.5 491513.5 318847.8 412731.1 0 399165.7 400023.6 190450.5 0 1000717.2 242737.5 618576.7 1023693.8 553345.7 605491.2 397767.4 862030.8 250773.5 101279.7 757597.4 342890.3 249985.8 578679.8 867313.6 1645109.4 96252.5 449292.7 424022.5 588157 422215.6 364087.4 249940.3 312249.5 610426.7 317473.4 307153 403759.1 1335548.4 333066.2 83105.4 222165.6 0 317872.7 492671.3 413386.8 574140.4 413963.6 350160.9 107517 216674.1 158438.1 213133.5 313463.5 193649 200.0973_75.1 C18415 Benthiavalicarb isopropyl M+H+NH4 Unique NA 200.0973 75.1 4 200.1027_36.5 7408534.1 3300115.7 3981281.8 3631975.4 8764708.7 4793744.9 4562631.8 5101858.4 4210161.7 4696805 5200517 5765751.1 5194535.2 7041288.5 5418397.6 5690177.3 4352840.4 4658033.2 2641959.3 4825868.4 5471447.8 4876925.8 4915715.8 5234948.3 4838802 3079017 3309415.9 5292033.2 4535296.8 4023335.3 5230716.8 4282230.7 4315618.5 5412250.5 3989897.9 5131006.9 5273878.3 5260092.6 5814481.4 6446461.8 6911616.4 4845754.8 5446764.9 8884283.3 9376499 13020085.6 9587479 10552151.9 3025473 2782089 7904042.5 2938261.1 3531891.2 2004581.7 5988793.9 4148875.8 5942742.3 6454459.3 4567502.6 6610221.3 4624674.7 9682806.7 3801806 4618100.1 4894832 4973975.2 4042052.8 6813295.7 10022798 5775350.8 11428687.3 5244403.7 5224395 5483216.1 2621275.9 3417534.2 5083341.4 5554215.3 5471070.4 5563564.9 5120996.9 6110677.3 2501498.1 6693967 6930225.1 4785692.9 5978933.3 6179076.1 5786303.7 4903406.4 5160215.7 10651167.2 6029687.9 4822508.7 4511592.9 7940984.4 5456476.6 2988310.2 6010220 4203450 3552960 2456281 5285329.7 3337682.8 4663366.4 7336960.5 5058486.7 4914069.9 6494532 4997358.4 5625971.6 3852038.1 5106422.3 5277361.9 4929961.8 5244015.6 5118402 4919481.9 5115143.8 7043004.3 5099171.9 5533724.1 5060473.2 5038795.4 5496763.8 5394363.5 2905276.1 6143305.8 5293702.8 6300046.4 6862252.5 14077026.8 6073901 7342673.6 6199430.1 8073310.1 5264772.3 4630110.5 5379983.9 10893710.6 8760828.5 7168361.5 6784515.8 8031812.9 9637573.1 4118573.7 2924068.4 3182118.8 4160293.7 3927302.7 2841141.5 3460228.6 2018143.4 3970296.7 2769309.2 1637626.5 6250778.9 6899564.4 5863832.6 5234018 6379946.7 8434849.2 6324047.1 9168422.7 5335904.8 7129054 5302958.6 4942632 2906324.2 6150653.7 7093470.7 6103524.9 5529747.6 2633318 2505190.7 5696345.3 6004853.2 4771868.8 4493128 11011511.5 6414523.4 6823761.6 4457027.5 6357747.2 6428535.6 6022696 7508510 9480527.3 6975811.6 9590034.1 5308578.5 6937999.8 5619340.8 4784790.2 4160381.2 5365063.5 2820658.6 5315712.3 5811136.6 6597276.4 3264000.8 2651020.6 4001176.8 3596207.8 4894815.2 5333861.2 4568162.1 5211253.2 5876954.9 3904739 7837294 5079661.9 3592971 4819270.9 8783421.7 4463646.4 9016034 5454261.6 8971483.5 8442012.6 4758604.2 4608690.5 5514534 5041760.6 4376279.3 4860749.7 3922554.6 5088748.2 5805539.7 4635571 5180562.1 6363225.9 6663828.7 5796929 3777112.1 5027843.9 4705630.2 5524968.4 4555258.4 4948164.6 6732654.8 15208996.8 5619325.4 6217594.1 4996530.3 5854845.5 8340706.1 200.1027_36.5 C06114 gamma-Glutamyl-beta-aminopropiononitrile;gamma-Glutamyl-3-aminopropiononitrile M+H Unique InChIKey=VQPVVWAFTIFKDD-MDOHGIEYNA-N 200.1027 36.5 3 200.1282_218.1 1133666.2 1241233.8 570481.2 926156.7 586601.9 941277.6 1029880.6 751069.4 696178.2 547291.1 883962.9 482296.9 1219844 1001396.7 653344.8 652404.5 930430.1 973432.3 1107088.4 751756.4 788406.9 1548019.6 421445 965030.9 1440156.8 1152313.8 670051.8 1272241.2 689601.8 1013073.6 897589.7 867786.3 1057929 813778.2 1565339.3 427921.3 847778.9 685857.2 713647.8 675942.4 768478.1 884305.6 900984.5 1090307.9 726231.4 867064.8 735280.8 1093683 868830.7 735804.4 1664525.7 667439.6 1208778.6 603967.7 1175218.7 867492.8 453453.6 1102198.6 641702.7 705955.2 848861.2 845349.7 809918.1 1062325.3 1521072 685698.8 1066803.4 758053.1 940197.6 976740.7 548603.9 881384.4 948672.1 946044.5 957707.3 1298043.6 368502.3 674421.1 1073196.7 858439.3 762438.4 1109959.3 1053439.4 945224 1118093.5 474775.2 1516175 887453.2 778997.6 841531.5 993687.5 1496686.8 482185.2 475687 821353.6 508366.1 1078843.6 1444932.1 867235.1 1315493.7 1010477.7 990777.6 1303345.2 758562.4 475839.3 954724.3 505109.3 419134.9 720965 1030105.6 715097.6 689144.3 768830.3 299161.2 932327.3 639457.1 1073178.5 1088034 852277.2 543053.1 895148.8 1161718.7 1023957.5 1256900.8 744101 675784.7 776919.1 684219.9 746132.4 1231040.2 1328243.4 540881.3 916749.6 827491.1 967834 1074841.7 610382.6 1322170.4 1094808.1 873129.8 1171690 1423156.6 1672176.9 1017561.3 717681.5 906492.1 1052209.6 1277885.1 1097218.8 1061800.6 1805360 1317052.3 595879.6 718455.9 993897.4 928769.4 512652.1 1253530.9 1063528.5 447428.7 661814 628061.2 698663.9 1450362.8 1004698.2 750670.4 1517321.4 713241.2 766717.2 1132399.2 675269 738311.1 861960.9 800557.7 1132305.8 1005518.4 744777.6 525916.7 894570.8 1183676.3 776697.1 636922.9 747964.9 1104825.1 1163697.9 988426.6 1067125.2 620342.1 652223.6 519918.5 1066513.6 788551.1 1091202 1172873.9 708010.6 1158984.6 830057.5 1224739.5 1230993.6 1340297.8 703546.2 1307551.5 750183.8 853519.7 393529.9 984901.8 1081417.2 799866.8 673450.4 1331288.3 492132.7 1009950.6 1438806.8 582325.7 1315195.6 1134993.2 676158.4 763848.8 736718 1192244.6 1267114.2 1026557.4 1028003 1538722.8 550705.7 971372.3 716643 939959.6 661828.5 941484 1570039.8 1066322.1 934928.8 1010702.8 1182534.8 650175.8 1077960.9 641798.4 654797.7 961489.6 404920 762061.9 883479.5 1098775.7 953128.2 1175963.3 1133464.9 200.1282_218.1 C10411;C12448 Tussilagine;Ecgonine methyl ester;Methyl ecgonine M+H;M+H Multiple NA;InChIKey=QIQNNBXHAYSQRY-ABIFROTESA-N 200.1282 218.1 3;3 200.1282_41.1 139092540.3 7100654.9 37888862.4 37800494.3 8935866.8 11179034 7817541.8 10153720.3 10745098.7 11267624.8 9224673.5 10656886 12237882.5 11938630.2 8782362.6 8069871.6 10011270.2 10395581.2 10987575.9 11204494 8369325.7 8754551.5 8655771.6 11482174 11772694.6 34908355.1 34810178.3 11144761.6 9993173.4 12672808.5 10423515.3 10206048.7 10917982.3 8589073.9 12773099.5 10628689.9 10210193.4 13556692.1 14340244.8 12134773.4 9364219.7 9640694.5 9447269.9 10667761.3 11891018.4 10512333.9 8880913.7 11388487.2 31735892.4 35274086.2 6847812.7 1955063.3 65003055.7 61209843.1 8205736.6 10201141.3 10562898 11061854.6 3159148.5 17455159.5 13352211.2 14583796.5 6727998.3 11237682.1 13517218 17199407.9 3822064.8 13705927 5891846.3 20928259.3 14535526.5 15732903.9 4836525.7 0 59204293.8 58562367.5 11390845.2 9918007.1 10144670.7 16711690.7 0 15785103.1 12941420.3 3574382.5 0 4706133.9 3604752.9 8455764.4 11374958.9 15788493.4 5821918.4 0 10934847.1 0 9221179.9 6763205.7 6608932.5 56912370.6 56623206.7 4655142 0 67678358.6 57927463.5 19111714.3 8203960.4 0 16279162.3 15048023.4 7513902.9 22478921.2 18313621.8 4008211 20848129.3 11486581.9 21875065 1893402.1 21982883.8 6958965.5 15960645 13688381.8 0 8651266.6 3786894.7 61717229.9 5782529.6 14426875.2 6802913.2 0 17115393 21033525.5 8277772.7 3662908.4 23790008.1 4422771.6 7691615.1 9839088.1 8207340.9 0 11910292.3 9175783.7 14980465.1 7800977 0 18399254.9 13220143.5 18477018.7 45927208.9 41358490.8 1785205.4 0 57596721.7 53212370.9 16448015.4 3570451.8 21719392.1 4503223.9 0 21220671.5 23192883.6 6578167.3 3157851.3 8196537.6 8203074.8 13850933.6 9870851.2 0 21749600.3 10326055 9921534 0 15304359.4 16981120.6 8439121.4 59445659.9 61063845.4 19883648.9 6542128 5522409.7 2882883.3 17894118.8 23134956.3 6457962.2 7728443.1 15085967.8 10186646 12808949.9 14910846.3 15510121.2 1037178.3 3070466.5 14444527.1 7330521.7 3976316.5 11218160.8 7635737.1 16096833.4 56549393.6 26540467.8 5153657 6345329.4 47205638.6 36911217.4 7450337.5 6094441.8 14672384.1 11578285 12626732.6 11106252 10732428.9 11231539.1 1660535.5 3502298.8 7877033.6 14426112.9 8767151.8 10859060.2 13492749.4 7397380.5 4480314.8 15685246.5 10773293.1 14385575.8 45342025.7 41677072.5 9102747.5 12716560.7 7729093.1 9488851 9782714.8 11445461.3 10476039.1 11172384.3 5435591 13764069.6 1351563.4 7825920.3 7601908.4 11508868.2 12462830.7 7422596.7 4406464 7078018.6 12638159.3 38072109.4 37050406.1 3648005.8 121638760.4 200.1282_41.1 C10411;C12448 Tussilagine;Ecgonine methyl ester;Methyl ecgonine M+H;M+H Multiple NA;InChIKey=QIQNNBXHAYSQRY-ABIFROTESA-N 200.1282 41.1 3;3 200.1345_24.8 0 0 0 0 0 0 947168.7 0 0 1351098.1 2055042.6 1321621 0 0 1176207.5 0 0 0 0 0 0 1298745.7 787452.2 7196745.7 0 0 0 1260411.6 0 0 0 0 0 570771 0 643435.7 1717855.2 1039301.9 777533.3 0 4570376.1 0 0 0 0 2369355.4 0 0 0 0 0 0 0 0 0 0 472366.8 560792.5 1346933.1 640571.3 0 3287386.2 113370.4 1465840.3 4644604.1 0 0 2505402.5 1375911.1 5028191.3 0 2059057.6 0 0 0 0 1593200.6 0 0 0 1134129.4 88597.2 0 893409.8 0 0 0 205521.9 0 0 5109195 0 2652077.1 1948603.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1077858.3 0 0 0 0 599177.8 0 2594971.4 0 0 0 0 0 0 0 0 0 1449711.8 0 0 4551554.6 0 0 0 0 2909270.2 1701660.1 0 0 0 2959100.8 0 709286.7 744946.1 0 0 0 0 0 0 0 0 0 1347922.5 0 0 0 0 0 0 0 0 6620396.7 0 1045456.7 0 0 0 0 0 516950.9 3053996.2 577618.3 0 0 0 0 1529586.5 0 0 0 0 0 0 0 0 0 0 1063451.7 0 0 0 0 0 0 777042.3 0 0 0 0 0 0 0 1597269.4 1122419.2 822352.5 0 4998569.9 0 1054640 0 0 0 0 0 4067152 0 3741089.6 0 0 0 0 0 0 0 0 718952.5 0 0 0 0 0 531909 1108817.1 0 0 0 401710.9 0 0 0 0 0 0 0 0 0 200.1345_24.8 C05575 Hercynine;NalphaNalphaNalpha-Trimethyl-L-histidine M_[+2] Unique InChIKey=GPPYTCRVKHULJH-UHFFFAOYSA-N 200.1345 24.8 2 200.1645_175.3 3547524.7 3427569.5 2094244.8 3235722.2 4373362.8 3493101.5 2520107.5 3112409.5 4770975.5 3539333.8 3151153.4 1857058.8 3492534.5 2229057.7 3612840.5 3354041 2220570.9 3381211.6 2513325.5 2950364.5 3155052.7 1997285.1 2747885 2097901.2 3327213.1 2480949.3 1465057.2 3904231.3 1758689.3 858104 2009525.6 3373257.1 1654312.2 2384443.2 3208991.7 2387054.7 1814250.9 2105416.9 1719259 3231851.1 1475710.3 1994349.6 2634033.8 1151088.1 1601391 1784924.8 1229279.7 1183939.1 1174330.9 495894.6 1075389.5 2300963.1 0 3478944.8 3974322.7 1578240.7 1293413.3 3336748.8 4076656.8 1134393.2 3917785.9 2175764.5 3400315.3 2051039.2 2778357 2200485.5 935908.7 2117090.9 3489741 2234907.4 4857758.5 1050092.8 1122926.1 2013404.2 1750740.5 965244.7 2436239.8 1539539.1 2018579.9 527222.2 2040851 1652573 2576396.2 1871932 750274.8 1383761.7 2352074.2 483581 1703208.2 1833842 1145596.8 1477636 1678081.8 840505.1 1452577.6 1115748.4 1543886 1245524.2 1769728.7 1788693.6 4148549.1 0 0 2067491.4 1674861.6 2494551.5 2320436.5 1262470.8 3453988.3 447722.6 2214921.5 1837280.7 2009948.6 1398871.9 2353829.2 1834829.9 1655967.9 1615703.4 2268065.3 1610884.9 1861329.6 1715885.5 770108.7 687619.4 2269081.5 1247922.1 2931165.2 1633701.5 704870.1 2369128.5 2095962.6 727384 2243252 1748897.6 1204790.4 1398098.7 2070101.7 1948155 1560517.2 1641787.3 2514142.4 1022844.6 1432501.4 699653.3 2112646.1 3500345.1 3105807.2 1906241.2 2302555.3 684470.2 2596065.4 1662916.8 1974562.4 1420965.4 2151290.5 1586385 2047291.5 861350.1 1810981 1276546.8 2755764.5 3324837.4 851945.6 1702430.8 3612203.1 1433191.1 1548217.9 1146355.9 2029491.8 2327274.5 1405013.6 2710454.1 2073824.5 1313238.1 2410023.3 2550872.1 2538531.4 1667249.2 1898791 2229763.7 1365356.6 2678524 1711810.3 1745772.5 3049134.5 2113775.4 3171688.4 1152397 1426033.8 2416387.9 249357.1 2454588.9 2550072.7 886960.7 1507089.5 2077389.9 1714663.9 2099168.3 2895026.2 874644.1 0 975617 2696321.5 2049646.1 2271559.3 3529613.6 1827496.3 2194306.5 1809191.1 2022883.6 2664876.9 2345865.3 2512860.5 2662004.8 2349878.3 1966504.1 1474670.9 1864703.4 2182636.2 1799872.3 1729649.8 2268709.1 2894994.8 2338992.9 2033083 2338337.2 2195445.8 2353925.6 1456545.4 1991846.1 2144566.8 1989982.4 1014173.2 2259590.9 1825288.3 2241595.6 1405192.2 1943710.8 922099.4 1805148 1322522.8 1537905.2 1897323.4 989160.3 1213688.5 2293997.4 1198766.7 200.1645_175.3 C01601 Nonanoic acid;Nonanoate;Pelargonic acid M+ACN+H Multiple InChIKey=FBUKVWPVBMHYJY-UHFFFAOYSA-N 200.1645 175.3 4 200.1645_235.3 3013568.7 3383939.3 2580257.5 2771647.7 4446231.5 5571697.6 3591111.9 2292858 5184447.1 5519055 2700308.5 2502069.4 1349963 2315237.7 3839584.9 2847606.7 5750218.8 3540315.7 1959614.3 1579697.5 1913067.1 3149000.8 4161315 1970430 4169277.5 2705405 2725490.2 2663274.2 2751292.7 1183605.9 1571004.9 3093482.4 1992885.8 2794502.1 2836265.9 2635276.2 1683726.5 1584346.4 2120805.4 813414.7 1584317.9 2488380.1 2412273.3 2017429.6 2488460 1715358.8 1210075.9 1682674.8 1773849.8 1601272.3 1821524.7 1537162.8 4264401.8 1922834.1 3823738.7 3842084 3774689.6 1441265.6 2715989.4 3261189.1 3847761.1 4531294.3 3333806.1 2535656.9 3324040.4 2758145.2 2180359.5 2200867.7 2951748.5 2575013 3569054.9 1816828.5 2115267.5 2243207.6 2408533.1 4181674 2000162.4 2045512.9 2935445.3 1725089.4 1531604.3 2395395.4 2100352.8 2852573.9 2136619.3 0 1047673.7 1119934.5 1183034.4 1660172.5 206602.4 0 1902980.4 867948.9 1005929.7 1053227.7 1995144.8 1586910 1230893.2 2970944.1 4073758.4 5360828.2 4514577.7 710506.4 1780819.2 3559763.1 1703881.7 2676704.8 4198837 1351833.9 3490696.8 1600782.6 2457373.7 1779591.1 2134434.7 2013008.2 2237747.9 728444.1 1778463.7 1377606 2480708.5 1608898.9 1533318.5 1655466.1 2573796.2 2461519 3070996.1 1602602.9 1690680.9 1118838.7 2474961 1455989.7 1842378.1 2247057.2 1343951.9 1300215 2441328.2 1132379.6 1857592.1 1902459.8 989698.7 2215953.7 1897490.3 895657.4 1051787.7 3220394.7 2555370.4 1561404.6 1753946.8 3588626 3045393 2280675.2 2839699.4 3197071.9 2918699.2 2819936.3 2638577.6 1899002.6 1511560.6 2444028.7 3647919.1 3885245.3 2919821.4 1351649.9 3242299.9 1487033.7 900959.6 1682677.5 1877037 1000968.8 1803457.2 2334549.7 1699990.6 2380641 1701137.2 1404029.2 2745408.6 1314245.6 3139186.6 1648159.5 2236708 1273552.3 1220581.4 2460636.7 1903579.1 1179882.8 512809.5 1973427.5 1225676.4 976847.8 2620590 2027863.2 1907177.2 2326607.3 1726278.5 2133961.7 1425985 2228075.9 3260758.8 3892535.1 3757896.2 2490905.1 2051152 2336343.3 1597105.9 1754805.6 2012436.3 1722464.5 2539404.4 1603506.8 2258156.2 2456967.3 1301099.6 1372664.8 1785071.5 1499436.4 2580736.9 2012418.5 3363746.8 2512435.5 1715542.4 2254807.4 3227004.5 2756871.6 1250051.5 2102209.5 873457.2 2419600.9 2356746.4 2566827.4 2607067.4 2730038.7 2057797.7 2708212.4 1836232.8 1140134.4 1788723 1473409.4 2227874.1 2484125.9 1525365.6 1812451.1 2224130.9 1229729.1 2057062.3 1862167 1722950.8 200.1645_235.3 C01601 Nonanoic acid;Nonanoate;Pelargonic acid M+ACN+H Multiple InChIKey=FBUKVWPVBMHYJY-UHFFFAOYSA-N 200.1645 235.3 4 200.1839_229.6 627598.7 941893.4 884650.6 604927 762675.3 416266.9 844942.5 1129285.8 1090258 327955.9 820981 856526.5 1150573 646644.7 735591.1 1177690.8 1090659.3 802672.9 784696.7 475414.6 973741.3 1214378.8 662882.8 714234.4 838545 448071.2 793217.5 384590.1 537522.4 1360016.4 884292.6 595223.2 799437.7 821227.5 827159.8 1305934.6 939382.1 1313157.9 702475.3 532826.3 946748.7 1224168.2 1178008.7 1623978.1 1053710.9 1143862.6 924397.3 1060008.7 676324.1 905251.6 1058937.7 1357746.6 730408.8 885362 597032.5 1046878.2 982979.4 297573.5 937890.2 875738.9 858879 1080802.5 284178.5 732488.9 935480.1 816698.4 842714.6 626510.1 1178320.8 945742.8 651985.2 1132510.1 1192077.9 880030.4 1142479.6 969682.7 964253.1 982072.6 1087845.1 1002793.2 1150393.4 1045188.7 805235.8 422194.6 480316.5 402962.7 725011.2 758429.5 1258086 925977.7 799249.6 544065.4 893789.4 1363636 1054226.5 592657.9 765673.3 629325.2 1500575.9 1292021.5 1013687.4 1055808.1 1177092.5 1025061.6 1099973 896270.4 535619.2 625142.2 498393.4 535686.8 557752.8 1357721.1 950911.1 734300.2 584471.7 784418.4 856257.8 1072966.4 880846.8 440771.2 569189.3 1032595.7 1213864.5 559222.5 647090 910445.1 1170810.4 647511.2 425216.4 1250716.9 552607.6 635512.3 974758.6 1120130.8 999267.7 662691.6 733391.6 1211994.9 423092.2 730069 904510.3 897207.3 1109484.7 849849.3 784452.4 904806.5 1517615.6 1262340.7 0 757251.4 680134.8 431607.1 518096.4 697527.3 500421.8 658829.7 488637.2 827141.5 538228.3 733251.9 629037.3 619623.4 717993.7 539318.6 765721.8 1086730.4 1117240.1 724723.1 1005424.3 789163.6 802613.5 835747.2 724215.4 1234249.5 1605264.3 1112599.1 871790 1165927.6 762798.4 1180340.7 1011574.6 861266.5 993541.9 945328.9 406046.2 1058731.5 1301096.9 972189.1 1313488.6 924981.5 488302.7 945049.2 408247.9 1194501.8 855184.1 1067874.9 1118195.2 870621.2 1336377.2 678102.9 1263108.7 426915.3 542017.3 827477 1002799.4 772019.4 1074461.1 644219.7 768849.2 512481.3 1478470.1 1034051.9 1081138.1 639554.9 701024.6 637900.4 785089.5 981065.4 687039 862441 993299.5 1043703.8 793390.3 1125847.8 548600.1 983419.8 1192744.4 982668.7 1582651.5 1037214.8 313294.6 789092.1 1095384.8 986889.5 994240.7 706807.8 1235296.5 414359.5 585625.1 1279634.6 601198.8 605190.3 777693.6 911749.3 680853.1 1107739.1 890852.5 200.1839_229.6 C04453;C04525;C05103;C06957;C08813;C13859;C15777;C15781;C15785;C18192 4alpha-Methyl-5alpha-cholest-7-en-3-one;Fecosterol;24-Methylene-5alpha-cholest-8-en-3beta-ol;4alpha-Methylzymosterol;Dihydrotachysterol;Brassicasterol;1-O-Hexadecyl-sn-glycerol;1-O-Hexadecylglycerol;Chimyl alcohol;Glycerol hexadecyl ether;Episterol;24-Methylenecholesterol;Campest-4-en-3-one;(24R)-Ergost-4-en-3-one;Vitamin D4;22-Dihydroergocalciferol;(5Z7E)-(3S)-910-Seco-5710(19)-ergostatrien-3-ol M+2H;M+2H;M+2H;M+2H;M+2H;M+2ACN+2H;M+2H;M+2H;M+2H;M+2H Multiple InChIKey=OWKGVPXWOHLTSL-LIUJFMQASA-N;NA;InChIKey=FOUJWBXBKVVHCJ-YIJYGBTNSA-N;InChIKey=ILYCWAKSDCYMBB-OPCMSESCSA-N;InChIKey=OILXMJHPFNGGTO-SDMVIZLASA-N;NA;InChIKey=BTCAEOLDEYPGGE-LPWCLQGBSA-N;InChIKey=INDVLXYUCBVVKW-CPEKGPMFSA-N;NA;NA 200.1839 229.6 4;4;4;4;4;4;4;4;4;4 200.2374_23.8 0 955076.8 528751.1 606951.3 2020389.5 644896.6 543418.2 369109.4 253197.4 274798.7 806184.8 540433 447105.5 1916500.1 395743.7 354669.6 381817.2 396787.8 368884.8 329385.4 424683.9 452778.4 403080.9 381335.7 380210 570675.3 0 472399.5 553939.5 580697.6 345601.9 366822.3 320552.8 388715.3 559185.4 545007.6 377784.2 411367 509287 422391.5 523541.6 479761.9 523365.2 421779.7 435516.1 517661.4 508892.9 1994690.2 967865.2 0 584870.5 277927.7 411975.4 0 498520.1 484766.8 614954.2 612140.3 373886.3 526111.4 498142 517276.9 359854.2 783621.1 777939.6 640759.5 448268.5 203129.6 493613.3 1729396.8 340280.4 387896.4 266567.9 613184.6 419990.6 315049.3 1446755.7 762014.2 448452.1 758061.8 457828.8 545812.7 656967.3 640675.2 580429.1 323917.3 0 319014.6 442242 435190.6 351778 0 573161.6 490365.6 404980.1 456146.7 1016831.1 2327846.8 285707 96290.5 226318.4 405529.9 931812.7 341882 659442.8 487740.5 1271668.6 683358.7 107796.8 158396.4 256189 388496.2 135903.1 275118.7 344606.2 465330.5 580768.5 191611.5 893681 0 444915.1 0 1369330.7 0 1091196.8 1242566.4 1533811.4 796062.5 876068 292937 1334916.1 535196.1 367613.6 465922.1 802370.5 815637.4 352936.3 204688 224409.6 256863.1 282825.5 455095.8 570894.9 552944.7 377302.9 365865.6 385614.5 0 0 0 837397.8 0 582156.7 466510.3 590858.5 1644683.3 843393.3 283015.5 250861.9 278028.7 814283.7 152927.2 423597.7 658138.6 327148.2 947021.1 300826.9 343918.4 326288.5 537663.2 565532.6 379722.6 330056 832283.8 0 541029.9 555283.3 594571.8 465708.4 999538.7 748049.3 298220.7 0 321404.4 0 176580.2 230821.7 1477345.3 514445.1 501299.5 429759.1 832371.9 150011.2 236251.3 396726.1 461322.7 1979943.1 769322.8 0 1090383.6 0 0 669362.1 419353.4 1366910.4 200034.5 935144.6 830709.2 0 237791.2 665722.9 236012.2 365105.2 810403.1 307198.4 337652 187410 0 890853.8 0 0 0 0 0 460764.3 0 0 460770 494938.8 640898 425143.2 0 794105.6 631883.2 559248 1044074.6 548338.2 156830 534175.1 739727.1 59791.8 26534.8 0 0 0 0 0 200.2374_23.8 - - - - - 200.2374 23.8 4 200.4943_203.1 0 0 0 0 0 0 0 1100283 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1705665.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 684852.5 0 0 0 0 840231.6 0 0 0 0 0 0 0 0 0 0 855284.6 0 0 0 1718310.6 0 0 0 0 0 0 685014.5 0 0 0 0 0 0 0 552737.1 514862 0 775192.6 0 511948.1 660253.7 0 0 0 0 491492.8 0 0 851917.1 903607.9 0 0 536997.5 0 0 0 0 634496 850790.8 691514.7 874320.1 433083 422996.9 0 1036064.9 838526.2 645367.6 0 831701.2 393589.1 0 578777 0 0 0 0 0 716614.1 564724.5 0 0 0 885842.8 0 0 938432.8 0 0 0 714715.9 0 0 0 0 0 0 425983.8 0 0 0 0 1517263.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1034257 0 0 0 0 723093.4 551695 0 2425114.8 0 0 0 661833.7 0 754625.7 0 642385.1 0 804695.9 0 812859.2 566719.7 958585.7 544426.9 0 873367 667841.8 911708.8 659862.7 699918.5 882989.3 0 0 0 0 0 0 627968.7 0 506691.8 648642.1 652863.9 0 0 0 859945 0 916389.1 604817.1 779326.9 609999.3 974652.2 877375.1 658324.8 684711.3 842807.7 620276.5 0 0 593808.4 879622.5 0 379552.6 630727.5 0 583340.9 926769.7 1368112.8 1174219.7 0 0 0 0 0 0 2025595.8 0 872135.7 0 0 0 0 200.4943_203.1 - - - - - 200.4943 203.1 4 200.5781_100.3 1715698 1740379.1 1604320.9 1869863.4 2273651.3 796029.8 750304 1063813.8 1430602.6 687161.2 796318.5 702610.9 978342.3 572649.9 1366762.3 1750707.7 1507497.6 800864.7 1311087.1 695234.1 782048.1 1234220.8 654936.4 920138.1 688944 878812.1 1154201 1502632.6 1399333.9 1113823.5 988890.4 689750.9 729054.7 760444.3 1168044 790181.2 801009.8 894915 960313.5 802062.2 1096534.6 739523.8 797443.4 1716004.5 1661181.8 2024560.7 2516250.6 1831850.2 1466353.2 959214.2 4385298.9 3945025.6 2646253.9 2427003.1 882680 832593.6 939402.7 1058279.4 940103.5 1027846.6 1052558 970286.4 1314929.3 1073849.9 1383792.4 1330625.9 1008871.4 965510.6 1407561.3 1588311.8 765969.1 779887.7 1117863.5 1269261.5 2475991.1 2426440.2 1026861.2 1699458.6 1248904.2 1281676.3 1094936.5 1968014.9 2246558.6 1156760.6 911299.4 921411 904908.9 1025908.7 1014489.9 696673.8 915089.3 871558.9 740271.6 781010 1146245.5 1197741.5 1051766 1294015.4 1284919.5 3371227.6 2827274.6 1736380.2 997598.8 811694.5 1103869.8 970454.1 1306740.9 1058484 910270.2 1477997.5 1333287 1355761.5 1380083.6 1186194.7 1321289.1 1033959.2 954491.1 697271.1 799340.1 814945.7 928000.2 819023.9 810278.1 1051282.9 1104749.2 868588.8 1916036.3 1039875.3 863886.2 993312.8 643359.5 821735.1 1213882.7 1109238.7 734342 0 1061185.8 0 651987.1 1388770.2 994646.1 765288.4 914246 815589 952502.9 1325600.2 2588605 2624280.2 4336676.1 2379066.6 3073574.3 0 993866.9 0 2179361.6 1901536.3 1026575.2 1215017.9 988333.5 865965.7 828106.2 1032369.4 495794 879707.2 968551.9 1279985.1 854179.3 758126.5 447546.7 1180336.7 850034 1150251 667725.9 2995736.6 469955 835723.7 1393013.5 990276.4 1588436 1906072.5 1363159.1 964484.5 1047342.4 1144364.2 962002.8 863170.4 859574.8 741348.8 1957090.6 899426.1 994278.2 1185902.2 1355069.3 883570.8 580479.2 2272320.3 1657992.4 1430126.7 2222755.2 4329969.3 1735692.7 1375104.1 1958353 590225.3 1644813.3 1591018.8 1289819.3 1305005.2 1383388 1326071.1 1385474.3 1330699.8 575944.7 1377388.3 1292023.1 1600502.1 1141401.1 1326373.9 1093478 1069122.9 1199185.4 1269249.8 2220460.4 2508758.6 1729487.6 1169822.9 901483 1290598.8 964989.2 1283178.2 1159021.5 608643.5 684110.7 1048713.3 0 835210.3 1034185.8 1293931.2 542685.3 661551.4 552119.2 487077.2 906708.1 750539.8 799387.5 982935.1 704977.4 200.5781_100.3 C11234 Difloxacin M+2H Unique NA 200.5781 100.3 4 200.8583_55.7 144747302.3 77931508.7 88781154.7 87758010.5 114559923.8 127629913.3 128663653.5 121120317.8 126696921.2 119044328.5 133537936.5 118929155 119871374.9 120560500.3 124432775.4 120155560.7 118464435.8 123298047.9 130301191.5 123314628.9 124220890.8 126154748.5 121288904.8 134495876.1 128199772.6 91544258.3 89782680 109593706.7 136815879.5 140913455.2 123159703.9 127985289.4 126107035.3 117674231.3 148960139.3 122672923.3 124696666.9 126920949.6 121809257.9 119129080.2 134941755 118873426.9 125848752.2 113458482.1 113957195.5 134541718.5 117893266.4 110640594.9 87408125.5 84125627.3 73366603.8 86957947.4 108314277.9 106810394.7 123836946.2 128938378.3 119330142 120952317.9 133423379.4 125958227.8 136039580.1 141787528.3 132696433.3 122547364.9 134752275.7 151142464.4 128792190.3 121750688.2 139657637.9 139750803.4 125501127.9 117350277 117169964.6 130421103.7 97669813.8 101122014.5 123706422.5 128356548.9 120633301.6 129341774.2 125414780.1 139132898.1 162049869.2 114587864.2 122951153.7 113188157.9 114300182.6 118877123.3 118076493.6 106311414.3 130401826.6 111718927.1 95355042.6 126376110.9 117020980.5 116498627.5 111671045.1 85565743.2 83119486.6 77212291.4 81588598.5 88888351.1 89390677.1 127937283.4 121276642.1 119374428 128622829.6 111240025.4 124201201.5 135868256.5 132935648.2 121485068.1 128681331.5 118095110.2 134696146.6 112899797.7 126263853.5 116548528.5 115397488.3 116570398.1 113411466.1 131044085.8 117091845.2 88672113.4 125320248.8 114627501.2 196650310.4 114253193.8 114601010.4 113660159.3 114453695.7 113827232.5 130930236.2 123168514.2 113425893.6 122401693.4 119610436.1 0 116201741.5 117622160.3 121097637.2 118598305.1 113639520.9 109203839.9 128909520.8 149009867.1 119928870.7 116961113.5 104233447.2 85583472.2 118125495.2 51538533.7 114831829.4 114806537.1 121545146.5 124922874.9 116638646.8 112301300.8 76230447.1 129283117.9 119270782.7 117332619.8 123376972.6 123536573.4 135387803.6 151779927.1 122799793.7 121004201.7 129547422.5 127362447.6 90201597.6 129244216.6 128721123.9 113324057.3 78817525.2 127653402.7 128996344.7 130944156 122631363.1 132264246.7 132275945.6 121311136.4 114737932 120846508.2 117454564.7 117768491.4 126262343.6 114232556 124208254.8 120291477.4 114693813.5 120561308.2 111364477.8 117124128.2 124356447 125139224.9 127323762.1 124108413.1 85530299.2 82781115.2 90402617.7 87774428.1 129015675.5 141422723.4 134166552.9 135656707.9 137708839.3 139191123.3 128809273 123870617.5 130079763.9 133282595.6 126700009.2 133895780.4 129741824.4 135268265.3 127166178 127684573.1 116380250.6 127074800.8 127315860.1 129265799.6 97463650.4 93461536.2 126566847.2 125713066.6 133830675.4 122963823.3 116603755.8 121205174.3 120927437.8 100261722.1 112714267.4 112415257.6 0 112638753.9 112541337.8 124934299.4 120250422.4 121668126.5 120180483.2 121582964.2 113970133.1 85275105.2 83054507.1 74540816.4 116355107.5 200.8583_55.7 C19496 Pentachloroethane;11122-Pentachloro-ethane M+H Unique NA 200.8583 55.7 3 200.9622_100.5 1219295.2 1684728.1 1272896.9 1175393.5 1619125.7 2430085.7 1748859.2 788931.1 1601403 1499293.6 1463283.1 1259613.1 1271874.7 1625640 1615034.3 2329486.9 2370563.6 2597490.7 1669586.2 1468210.9 1540948.6 2337725.6 2653028 2054585.5 2119293.7 1378226.3 1655890.7 1154451.6 2006079.9 3548416.7 1525463.2 3037535.5 2118324.6 2112847.2 3696212.6 1475449.1 2099018.9 2071330.1 1605705.7 2019504.7 2630008.3 3086025.2 2855725.9 1615053.5 1219413.9 1778173.8 1485602 1542684.6 1393967.2 1334831.5 764010.9 2326772.4 453172.4 0 1425609.1 2388451.4 1411705.9 1409187.3 3073212.8 1355722 2322308.8 2147116 2495722.5 1504372.4 2398660.2 2148581 2158185.8 1516432.3 2428766.9 2017839 1395473.4 1561949.3 1372192.9 1513275.6 4164249.2 1404397.8 1651698.8 1589266.1 1503525.5 1541051.7 1509270.3 1787532.3 2459241.4 1650697.2 2150222.1 1382651.5 1655407.1 1973987.5 1756805.6 2187559.9 2984354.7 1466783.6 1016315.7 3125551 2491977.3 1543104.1 1225375.5 946580.4 1196680 2274550.8 1193843.4 1095486.2 1626331 2597985.8 1918281.7 1207858.4 1677477.8 1052598.4 3288782.3 2059621.9 2359772.6 1758105 1574810.2 1656110.8 2615466 1499354.2 1702191 1500112 1613627.9 1762430.2 2559709 1877600.1 2610072.3 1457317.5 1969193.3 1649907.6 4799231.6 1669195.2 1544247.5 1533302 1442652.4 1559561.8 1903428.8 1845167.8 1538557.2 2033447.8 1929236.5 0 1909855.2 1761105.6 2201074.2 1624207 1533280 1448254.9 2315410.5 3361639.9 1112416.8 2073952.5 0 2668224.9 2511696.2 772790.4 2445012.9 1327846 2710645.8 3231244.3 2090987.6 1521165.4 1260553.2 2842853.1 2595790.7 2140177.1 2119487.6 1525540.5 3154165.4 3576196.7 1827223.2 1379186 2132025.6 2597717.4 1550578.6 2123371.3 1435795 2451297.6 932456.4 1625890.1 1712729.2 1208291.7 1243699.3 2207823.3 1578370.8 1278572.9 1474865.2 1581317.9 1299020.8 1449201.9 1522211.7 1365187.9 1565950.5 1839163.2 1480425.7 1377052.3 1250962.3 1262819.7 2375054.2 2349690.9 2582660.9 2831844.8 1212741.4 1367752.6 971808 1853750.3 1867350.4 5037814.2 1729351.7 1924442.2 3080318.7 1934241.7 1781391.5 1862709.2 1569051.4 2780495 1812876.7 1664619.6 1550584.5 2528116.1 1608587.8 1814160.3 1562551.4 1501675.7 2040748.2 2446913.7 1025672.3 0 1910027.4 1575401.2 2886098.3 1680740.8 1626584.2 1621613 1912087.3 1329930.3 1412887.6 1731108.7 0 1539835.5 1727276.4 1819249.4 1799064.6 2164664.3 1510997.9 3022995.5 1662308 1364686.6 1537884.8 1040494 1866132.4 200.9622_100.5 C03920 2-(Methylthio)ethanesulfonate;Methylcoenzyme M;Methyl-CoM M+2Na-H Unique NA 200.9622 100.5 4 200.9723_20.6 1219075.1 855127.7 730791.8 712926.5 805773.8 990951.8 957440.2 972589.6 891872.9 835598.4 979752 1010358.2 1001590.2 1054436.1 1053764.8 862785.7 938348.1 830910.7 952277.8 947312.7 989657.4 878417.4 849933.3 850999.8 980406.6 647455.4 391174.5 509236 586097.9 763940.1 733614.7 749445.6 734431 757296.8 787090.4 744985.4 768509.7 813278.9 872049.1 799863.3 876522.6 856266 671753.2 749201.3 703665 776734.7 787075.1 747390.4 616231.5 500533.5 418466.1 512229.6 390269.7 390536.8 392066.3 629302.3 703247 769527.8 730657 837313.8 833864.1 827018.4 831574.3 847271.4 782405.3 863645.9 810276.4 984302.6 782509.1 790897.8 954335 928970.6 954518.4 957576.5 698053.5 427445 422062.7 742133.7 777547.3 816748 753593.7 844934.9 874751.5 861546.9 793780.8 901910.6 907931.2 879378.3 894419.5 775157.4 892251.5 889785.4 910016.1 960761 919370.4 887670.8 986836.2 759515.9 585957 543651.1 576267.8 455000.1 467954.5 774416.4 762976.4 860078.6 771601.8 754813.2 690779.8 879509.4 828351 861677.8 870142.6 851868.6 1023281 867517.9 905127.3 864225.5 879358.2 868459.1 845017.9 823027.1 860578.7 651161.9 547824.6 746477.7 944170 813924.9 841341.1 877117.1 843006.7 788958 822225.7 841999.1 816417.2 792149.6 829590.5 1251442 911828.8 864677.2 841310.8 789151.5 828994.6 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4800758.7 4725207.7 4517935.7 5213061.5 4864643.3 5012333.7 4902439.3 4898071.8 5127560.6 6018706.7 4945062 4928206.6 4442440.7 4732999.2 5041921.4 4385163.2 5074712.6 4817711.2 4484500.8 1492200.7 90136.9 0 0 0 0 1283358.4 2274721.1 3981168.2 4591649.8 4015681.6 5350718.7 5281194 5620959.4 5272755.2 5759426.6 4131160.4 4536123.2 5295585 5250572 5932033.9 5898593.4 5078321.7 5189888.9 6085374.3 5086987.4 1382784 0 1612543.1 2471359.6 4124024.1 4446994.1 5160968.4 5308956.2 5311993.2 5534669.4 5195365.6 4901082 5577921.7 4705046.5 4857602.9 5551202.2 5618505.8 5417274.6 5289397 5598121.3 4523002.4 1316946.7 1512396.7 1972027.3 1158481.1 200.9915_292.2 C03894;C07764 Propane-12-diol 1-phosphate;Methazolamide M+2Na-H;M+H-2H2O Multiple NA;InChIKey=FLOSMHQXBMRNHR-DAXSKMNVSA-N 200.9915 292.2 4;4 201.011_118.2 4879130.6 7355440.3 5890144.3 6321985.2 6297152.9 8141544.2 5101234.9 4332906.6 5928032.4 5028852.3 5184185.1 5541424.6 5542892.2 5996430.7 4996749.2 6037768.3 6609293.3 5748882.8 5411042.1 5032851.2 5108608.3 6089064 6087019.7 5960474.6 6808930.1 6248185 6371830.2 5350520.4 6047329.1 8403604.4 5461173.1 8717438.5 5811972 6016762.9 7325012.7 5579792.9 5392096.6 5557671.4 4999716.7 4837402.7 4999322.7 6609193.6 6496436.5 4291025.4 4580586.3 5106774.2 4738001.9 5825226 5879495.2 5617776.8 1275324.3 7336000.1 7197872.9 8767010.1 4736444.8 7104596.7 5327534 4655114.5 7733001.5 4984959.3 6844281.4 7509742 5744975 5529277.9 6283148 5642910.8 7653225.3 5755363.6 6846196.4 5367744.7 5371540.5 5839779.7 5043073.8 4525829.4 7787848.6 5398029.9 5418663.6 5157227.4 4479300.9 4756687.8 4705812.3 5082142.2 5663612.4 5765479 5968312.5 4904445.7 4800073.4 5734192.5 4842407.4 7113807.7 4174211.5 5763446.4 4989002.2 7021980.9 5139260.1 5313492.8 4666733.2 5878646.6 4484187 3569073.5 5352079.7 2769889.1 6977036.7 6799761.6 6134999.7 5213035.4 6276540.6 3485218.4 7524118.8 4955098 5740121.6 5014096.8 4577658.3 5687110.4 6394922.2 5422372.6 5433546.9 5942833.1 5356693.6 6028537.1 5639074.1 6383764.9 7594686.7 6779907.2 5567686.8 6490723.9 8083261 3061742.1 5130136.4 4583443.3 5376784.3 6237999.4 5562934.3 4707455.9 4813503.8 6302170.4 5090121.4 0 6301164.2 5361481.9 5881905.1 3976144 4395345.8 5082084.8 6189596.3 6213620.9 6207182.4 6339992.4 6700528.6 6769779.6 8546279 5339083.4 7592032.3 3469509.4 4798824.2 6416088.6 7426621.1 5331750.2 5507203.4 7251059.8 7004739.2 6473104.2 5181487 5004912.5 7070247.3 6671688.1 5789428.9 3702553.6 5889251.8 6327641.7 5631280.3 6002812.5 5000652.8 7974111.2 5763758.3 5549735.8 5990930.7 4804152.3 4793748.4 3816261 5478616.3 4750102.6 5484771.5 5114988 5395242.4 4604353.8 4816032.2 4633624.7 5019498.1 6336788.4 5293818.1 4499129 4436019.6 5017184.2 4386286.8 5928480.9 6236719.7 7695412.6 6250778.9 7197290.6 3454498 7245003.6 5782602.4 7729612.1 5812171.9 5921852.9 7160006.6 5597937.5 4705772.1 4132341.4 4443179.8 6079430.7 6832404.2 5135620.7 6005358.8 6590182.8 5262829.4 5945039.1 5831816.9 4878709.9 3456724 4055211.1 5979986.2 2230829.9 6152361.5 6301432 5698656 5860549.3 3882926.5 5863662.2 6127454.4 5684862.6 5216373.7 5881275.7 0 6218152.4 5338996.6 6051418.3 5662966.7 6300011.3 5898093.3 8071848.1 5743210.8 4136289.1 5787336.9 6641008.7 4278940.3 201.011_118.2 C01444;C06636;C08051;C14714;C15237;C15241 Oxamate;Oxamic acid;Oxalic monoamide;TDE;DDD;11-Dichloro-22-bis(4-chlorophenyl)ethane;Dichlorodiphenyldichloroethane;Sulfacetamide sodium anhydrous;2-(m-Chlorophenyl)-2-(p-chlorophenyl)-11-dichloroethane;mp-DDD;8-Hydroxy-2-chlorodibenzofuran;8-Chloro-2-dibenzofuranol;8-Hydroxy-3-chlorodibenzofuran;7-Chloro-2-dibenzofuranol 2M+Na;M+2ACN+2H;M+H-2H2O;M+2ACN+2H;M+H-H2O;M+H-H2O Multiple NA;NA;NA;NA;NA;NA 201.011 118.2 4;4;4;4;4;4 201.0388_99.2 0 2399093.4 2064344.2 1033973.4 1366486.1 1146216.2 0 826469.7 747257.4 631225.7 659875.9 1374892.6 2277823.1 845822.2 1211503 356972.9 712457 603430.7 712862.2 1295154.2 697488.7 716289.8 640871.2 695532.8 676340.9 1199153.7 1285469.2 619993.9 795511.8 762195.1 674467.8 697010.5 733308.5 756680.8 1338266.7 751546.9 701085.5 730133.4 779706.4 675375.3 825921 827731.3 774991.1 820910.4 986139 901897.6 913257.2 715150.7 1008249.6 2383451.1 1978608.5 2578508 1833127.9 1532738.1 809386 678705 676297.9 767120.3 717501.3 637854.9 852893.4 1084148.8 972242.7 872767 1181778.3 987726.7 861194.8 654427.9 1083854.3 989297.4 722774 576106.6 629193 0 2015612.5 1926828.7 530796.5 975207.8 651968.9 797442.8 770103.2 1023516.1 1028782.3 1195017.1 686370 737373.9 534781.4 824811.5 692048.3 548764.5 889204.4 607268.7 536271.5 520966.7 767644.5 1781336.4 654927.3 1322742.5 1471242.3 2061908.3 1967015.5 1517808.3 1511393.6 795533.6 811764.1 744955.8 838007.2 733259.3 649002.4 944483 916919.9 885468.6 793821.3 789556.6 1055771.4 721080.4 747325.7 576714.1 841412.2 695864.5 910821 718939.3 721757.8 1066495 975866.1 630885.4 1797804.4 819762.4 651565.9 755564.1 586710.3 1020665.5 936026.5 847719.3 626503.2 673941.7 809117.1 0 870500.3 745828 829612.8 893532.5 828768.1 728968.3 945363.5 878696.5 2181701.6 2132662.3 3035873.4 1643983 2031501.1 0 555148.5 439208.2 810086.4 697190 532483.6 731037.2 644549.5 801487.8 1128084.8 838709.3 666395.4 686762.8 956809.8 2475340.9 674326.9 653770.8 968156.2 802495.5 887833.4 830581 969136.5 1817138.7 748272.6 735016.8 779173.9 734976.9 791716.6 1087754.2 1123574.3 1566859.4 736915.3 768686.5 661279.5 839913.8 1457908.4 771413.8 1136917.2 867326.7 695349.3 739345.4 773913.6 812293.7 1040667.5 1024461.7 2296860.4 1734038.8 2118836.6 1863270.8 1526320.7 2097524.5 820595.5 891611.7 1186699.6 871605.2 1045493.7 1044093.5 782500.1 778485.3 935854.1 1131227.7 443315.5 643954.2 907230.5 900180 808123.6 1550506.6 455350.1 792174.1 653000.1 1192451.2 2185834.7 2145179.9 680271.9 1231840.6 1172142.5 999146.2 822598.1 1330814.9 929434.1 563168.4 576919.3 592748.4 0 648173.9 1048980.7 924071.3 661429.6 855081.7 742468.9 666532.9 603374.6 1023275.5 2268128.9 1187165 502594.6 201.0388_99.2 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+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na 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 201.0388 99.2 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 201.0441_86.4 440401.2 1410207.1 640507.9 972014.7 1871664 2032328 816396 922335.6 960833.7 1097808.8 2278625.3 887076.2 593328.7 2246293.8 1034791.2 566705.9 1543070.3 1647965.1 1097031.9 1106012.9 685318 1500453.2 2001734.6 1241181.5 2101449.9 2016935.8 1118890.5 917978.1 1510837 2240192.6 1156623.9 1867185.9 503225.9 1035291.6 1206370.1 336089.9 490819.8 1142599.7 888181.3 1072585.9 270207.3 544562.2 1835736.1 2820544.6 1423620 1351380.4 1947791.1 1389016 425746.5 641326.4 3397895.5 2387835 1810647.3 2352844 1051541.1 1376527.4 1218373.3 4332135.4 1103676.9 1077428 623751.7 1437245.5 1205107.4 1445472.5 2256160.5 1157584 1378094.3 0 1079737.4 1511092.2 2278414.7 1157346.9 981027.6 0 3528721.8 1395027.7 1620888.3 0 1524809.4 1164164.5 854180.8 930040.2 1080447.9 889819.9 1455248.8 0 549709 1031988.4 1397820.2 884857.4 724826.7 837295 938074.2 0 1055736.2 1285754.9 1344242.3 1042517 766462.8 1690672.2 2613977.6 1741698 849130.9 1346022.4 2193403.8 1582359.5 2071143.1 2074555.2 1006429.7 1379993.2 761709.9 1332358.8 1180823.2 840222.9 1988207.6 1050701 1057572.5 996063 1205591.6 1081699.1 870920.3 1425087.7 788658.1 1086001.6 817297.5 1517618.1 1158604.2 1696147.3 1309172.3 1104149.6 783358.7 451215.8 776886.7 1181251.5 967854.8 1257345.7 843604.9 0 797073.8 1259115.2 873080.2 683164.6 1743584.2 928087.5 937304.2 922249.4 1744449.9 1032034.6 4904110.8 0 2589845.7 721583 934740.6 923466.7 1178618.7 1171577.4 1063643.9 990052.6 828757.9 831586.7 595909.2 1135616.9 1025993.5 1035205.2 1245571.7 0 1146680.3 1442176.5 1194777 1068520.4 929520.6 881859.9 1055861.2 2117665.3 564030.6 1226718.7 802331.6 1514100.9 1241080.2 1244655.5 1286355.9 0 1318949.2 924722.2 1041737.8 840665.6 1505255.9 1355356.6 0 908256.6 1358528.8 1441993.1 1035113.4 1641335.7 1263308.1 906378.1 1308900.9 1140682.1 5229252.5 2033286.6 0 0 1413854.8 2053885 0 2445339.4 1792971.8 995073.8 1749199.4 624556.4 0 0 1914957 1317966.2 1676479 1131971.2 1501975.7 2415433.9 1105753.2 0 1817604.1 2129840.5 1446928 0 1643533.8 0 30425.8 2029190.3 418061.3 1444428.3 1127161.6 1235601.4 497593.5 282286.9 0 579874.7 1007774.5 1212855.3 659974.1 1461100.2 597391.9 968761.3 460056.9 506684.9 0 0 1280486.9 201.0441_86.4 C09212;C14426;C16281 11-Hydroxycanthin-6-one;Acephate;OS-Dimethylacetylphosphoroamidothioate;Thiobenzamide M+H-2H2O;M+NH4;M+ACN+Na Multiple NA;NA;NA 201.0441 86.4 4;4;4 201.0547_27.7 7197380.6 16407368.6 432680.8 6486311.8 3719795.2 4264281.8 14794717.9 2133678.5 4205854.1 0 10900273.4 0 6057532.8 2801691.6 2317117.8 0 0 0 3084197.3 12200910.7 2700000.5 4417298.6 9007492.4 22756373.2 6200164.9 0 0 6424780.7 5146802.7 18458677.5 0 3270795 8851599.6 0 2853266.7 2986448.3 0 3885996.4 2141713.1 9157311.4 10600797.6 0 16313888.1 11079809.2 6440213.2 4568224.4 10814892.7 2212036 0 0 6217912.4 738175.8 14862777.1 0 4527236.1 6467051.8 3486773.1 6254496.9 8657048.7 10328963.2 5717780 1424873.6 5094626.6 4406365.7 5663507.4 10756860.2 6727075.6 6031999.7 6816293.2 3570944.1 4454926.3 0 2915697.4 18851234.6 0 0 0 5085034.9 5610316.9 7012514.6 340561.9 8346624.7 4145340.1 2161390.4 9367121.4 0 7114515.2 7394895.2 15398039.6 7851753.9 7075724.9 773848.9 6283670.6 17595032.3 6958121.5 1487961 0 0 28030920.6 675179.1 971557.8 22123209.5 0 0 2676350.3 0 0 0 0 0 0 6694185.1 12629535.1 2430225.7 0 4613994.8 12951209.7 0 407967.5 10222329.2 0 9356855.3 4212548.6 23514282.6 0 6627453.1 3361736.8 3415838.7 0 0 3119247.7 9901330.1 3027767.8 8567604.2 3519881.6 8840724.5 0 0 8519052.6 0 7189199.5 5886293.8 0 1830348.1 6052827 10518654.8 9973245.5 0 537092.3 0 0 0 0 0 0 3948241.1 0 6321008.9 5474093.8 0 6434413.9 4317988.2 0 1460504.5 0 25964952.3 15051768.4 2877032.6 4753669.6 0 0 2814678.5 5741707.1 0 0 3410382.4 0 1284805.4 5057801.5 9180697.2 4631587.2 19518627 8370069.8 4066862 0 5988478.2 6192022.7 4228612.9 4932591.6 4176302 3764559.1 3679816.8 10184791.9 0 14261984.2 5581046.2 0 0 2494352.2 1461823.8 21971694.3 0 11394205.5 0 8120304.4 0 9208100.6 6312585.3 2275367.5 0 2219623.5 0 5111746.4 0 0 3718213.7 6344578.2 0 5635533.8 8204955.4 0 8585132.5 17900078.6 0 0 13584642.5 0 0 7488935.4 3124976.1 0 1788240.2 18044767.3 3242445.4 0 7406284.1 4580439.9 16755865.5 0 15289830.3 3806251 0 0 0 0 4156180.1 2422113.9 201.0547_27.7 C19444 5-Methylangelicin M+H Unique NA 201.0547 27.7 3 201.0611_65.2 2226771.4 2102491.7 9141631.5 1215137.1 4343887 2683899 5818926.6 6851415.5 12382495 3956472.1 11680609.2 4840565.4 6245456.1 3440981.1 6486509.5 1384030.4 2514241.3 8950298.4 1768987.6 12148858.7 2426488.6 4217977 4402769.3 6779807.6 4851698.4 1427586.9 992072.5 6923542.4 3044649.9 2337453 3794927.6 7540420.3 10649874.2 2373419.3 2140361.8 11871134.8 2118808.5 2106321.3 10159194.8 866134.8 1907321.6 4255229.3 5643369.5 5285245.7 6812453.3 4487054.8 7068938 1540141.6 11109180.5 1215181 1758568.7 2061698.5 15782237 8968469.4 3258583.3 3483634.9 1875687 2905638 0 4504034.4 2620928.7 3503895.6 6936077.7 9976944.9 2542451.4 3447569.7 2073700.2 1919692.2 6571388.5 10169055.9 1708171.2 3220929 4308912.1 2314237 1208235.9 5884509.2 2742168.4 2979349.1 2068159.7 1834941.6 1697975.7 12991545.9 6132714.6 7441171.9 2083012.4 2737243.5 10909243.6 2624933 8147675 2134980.1 3324594 1778657.7 8229660.9 8892858.6 3671849 5188426.4 3716674.2 5819318.7 6161391.1 8820535 1290119.1 3570072.3 8677909.3 327419.4 5373698.9 8473732.4 4295505.7 1129545.8 3051763.6 6287054.3 3570263.7 9789701.4 15691377.3 2738721.9 3258016.6 4504523.4 5082895 0 11231511.9 3141472.1 1399369.8 11732649.5 2939966.1 8135598 2435941.9 2327192.8 4126074.3 6170826.3 3821454.7 6833705 2025372.1 7313476.3 2896825.8 3555298.1 8732296.7 5419682.7 11130159.9 0 2223536.7 6155557.2 1242565.7 3229754.3 7676126 1531774.7 9532766.9 2033563.9 10315515.2 3130517.3 2984417.9 1906110.8 2006694.8 9184117.7 6185777.7 11252169.5 5886928.5 11794434.8 1815738.8 5861984.3 14209837.1 5190660.3 1786026 1588178.7 10204156.2 10555792.6 1923094.7 0 4577870.2 6518665.7 5351877.6 4234167.9 6382046.5 5023895.1 1368962.7 3912230.3 3150659.8 3068986.5 1736942.4 4907636.4 7063017.2 6404743.7 3487194.6 0 687828.1 3135081.7 2739277.1 4565867.1 1992025.6 3531889.5 3428093.7 2993217 12787357.6 7937792.6 9243767 1506103.4 2114632 1703032.8 7236444.8 1115150.6 2813923.6 1237149.1 3751991.7 7233426.4 12995637.5 2211311.7 3471216.8 1928332.8 2174809.3 2063114.1 4924900.6 0 7524310.2 0 1962200.3 832589.4 13565015.8 3964862.6 5877173.3 3015957.1 5614482.5 6562398 4184980 1707491.4 4306761.2 4491573.2 7953568 3454567.1 7947280.4 6181292.6 8333362.3 4807552.8 3842794.6 4125850.3 4778550.4 16039925.7 0 9609442.3 1481164.5 2111056.9 8428371.1 2176993.6 3156178 3966197.2 4406717.5 7619354.4 1183210.5 1745538.2 4740819.1 201.0611_65.2 C03725;C05146;C11316;C14713;C17218;C17219 S-Acetylphosphopantetheine;Hydantoin;Glycolylurea;Tetraphenylarsonium;24-Dinitroaniline;1-Amino-24-dinitrobenzene;2-(4-Methylthio)butylmalic acid;2-(4-Methylthio)butylmalate;3-(4-Methylthio)butylmalic acid;3-(4-Methylthio)butylmalate M+2H;2M+H;M+H+NH4;M+NH4;M+H-2H2O;M+H-2H2O Multiple NA;NA;NA;NA;NA;NA 201.0611 65.2 4;4;4;4;4;4 201.1101_241.3 1147572 441207.4 910214 646837.4 495823 625391.4 424270.2 884612.4 864181.5 939418.7 1038531.5 595184.9 818700.1 979631.9 713640 633854.2 1041156.8 892613.9 1234726.6 1491783.2 958309.4 1169823.1 752364.8 609831.1 596009.3 846643 599793.3 657615.1 680570 739929.1 786953.5 685395.5 1343167.8 875452.9 505294.9 1530821.9 981559.5 1643964.5 1180671.9 1274223.4 878489.2 287651.4 961634.2 766989.9 1224556.5 1476518.1 985064.1 1174872.7 507769.2 551683.8 827494.7 946148.6 513854.1 450081 581863.4 377546.2 582201.8 1086712.2 539051.7 847527.1 606235.6 540805.4 829822.6 783591.5 1306546.6 1134465 999863.4 1345728.3 885841.9 1520127.6 1171096.9 365364.3 1226227.5 904386.6 790051.4 1006023.4 640938.5 1209933.1 958777.6 856012.1 1144573.6 1259633.9 892955.6 565588.1 619571.9 1169263.5 663515.9 1577061.1 699178 383004.1 942407.8 519722.9 1237004.6 805160.8 650763 1000575.2 1266478.2 871454 1057140 537597 731528.6 1279132.3 937781.2 579630.9 1037840.9 1476281.9 809756.5 752494.6 813630.7 324722.8 495858.8 1132287 1117988.6 639616.8 915111.4 443937.9 642314.4 1523307.4 1238195.8 945683.6 728564.3 816395.3 1010639.7 285368.8 1099261.7 955920.4 904132.2 1335169 799359.6 425405.9 507549.3 514469 864322.6 432874.6 1480495.7 685581.7 708534.1 868799.6 643781.6 1173041.5 1264492.4 572268.1 1195904.3 701287 833285.1 523010.1 843620.2 773395.7 980505 0 1219538.5 1429643.3 631893.2 1051771 1074946.1 614131.4 927371.8 456619.3 826939.3 422160.8 762987.9 1009588.4 953673.5 498583.8 554944.9 371113.8 615567.1 1327784.6 1012439.9 1034069.1 1065108.8 943295.5 764596 551630.5 847507.1 423078.8 454382 889227.4 1000164.9 1133941 835582.6 1144868.5 797327.6 401972.7 1068491.9 1223091.1 961279.4 1088425.8 626237.8 771584.6 1658857.3 1254182.6 1359160.3 512334.4 1189964.7 1123287.3 359754.5 786291.3 633944.6 391626.2 1162366.5 715204.7 794700.3 425562.6 799978 823049.9 403097.4 1209000.3 823748.5 1168454 1354827.9 841454.5 749389.7 835631.6 753767.1 1160702.2 1290919.9 1031731.4 1265504 1223902.3 1120889.1 462463.1 851289.3 621900.7 587503.7 1359494.2 876493.1 1351064.9 1241239.4 1380870.6 755520.4 834824.7 1160272 855649.9 703100.9 835724.8 1027649.7 642856.9 456679.9 179396.2 1297296.9 384832.1 978322.2 594650.1 921039.7 547857.5 1120279.8 201.1101_241.3 C16400;C16448 246-Triaminotoluene;Dihydrozeatin-O-glucoside M+ACN+Na;M+H+NH4 Multiple NA;NA 201.1101 241.3 4;4 201.1315_27.8 17384120.6 0 4557015 5411281.9 4457215.8 0 0 0 0 0 0 0 0 3309687 0 2791243.9 0 0 0 0 0 0 0 0 0 4597786.8 3721356.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4003592.1 4044875.3 0 0 5704002.9 3345509.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3125721.9 0 0 0 0 9805451.4 5056213.5 0 0 0 0 0 0 0 0 0 0 7978517.1 0 0 0 0 0 4932365.3 2546661.9 0 0 0 3958688.2 10378951.7 0 0 3189369.7 9772922.2 0 0 0 0 0 0 0 0 0 3013606.5 0 0 0 0 0 0 0 0 0 0 4524611.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2968705 0 0 4872715.5 7378051.9 0 0 9102082.5 2324529.6 0 0 7037375.1 0 0 0 0 0 0 0 0 0 0 0 5464193.7 0 0 0 0 0 0 3653070 2823408.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2972966.4 0 3115007.6 0 3590293.4 5286968.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3545920.8 3583884.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3113913.9 4870185 0 13401242.2 201.1315_27.8 C17860 Atractyloside C M+2H Unique NA 201.1315 27.8 4 201.1598_32.1 7835988.8 1591547.8 1786281.3 1227165.1 1571485.6 733536.8 491622.9 10455596.2 1654883 0 3134409.1 6545151.9 602167 1491875.8 379423.6 1980350.3 842959 2343576.3 507159 1027234.9 4617104.9 3560615.5 801023.1 3201290.6 2724524.1 1500920 3818877.6 0 4230678.7 0 1125413.2 7774146.4 2440201.9 0 0 3309540.2 3886265.3 2107333.4 3993268.4 1755535 1236363.3 4773601.8 817165.3 3243691.4 0 4369947.5 788982.4 0 1880189.1 2646708.9 2207269.5 1345649 1899682.4 3650343.4 0 991939.4 0 4474656.2 3524825.8 1003073.9 2192779.3 4075603.1 5405302.7 659505.8 868096.1 6229768.7 1118605.1 414790.3 5893654.3 2844689.8 4213046.1 7972437 229494.5 0 3497589.7 4131857.7 3809780.9 962508.4 1403248.6 2073546.8 3629933.1 2443733 8969069 1674964.1 3198402 1088755.7 1673401.2 336656.9 916921 2350261.7 4147857.8 0 311500.5 7028280.7 2593025.8 1011451.2 0 1292802.1 869129.8 261022 3718791.6 922025.1 2939122.6 1436936.6 0 2794631.5 5810147.4 2713028.3 2217023.4 1637215.3 3037999.1 1381775.9 1760106.5 3667482.5 0 1594102.9 1420859.2 0 4844627.1 1223707.1 3208589.6 0 888808.3 2289732.4 0 0 13652136.4 2020168.1 2652125.5 1810279.4 575021.8 2751992.7 2299622.3 0 615021.2 4310763.9 5712914.2 0 2155207.5 4744879.7 2147863.4 1440595.7 3126412 837952.7 1622487.9 0 4200530.3 5753961.3 1737147 0 3970103.5 1342493.1 1175735.8 1096020.9 0 1983065.4 5487243.9 4265116.4 3425214.5 3501094.1 1774399.5 1962266.2 1536431.2 929763.6 3175307.3 6609684.7 0 1783032 0 5577558.8 1024011 10157487 3158707.4 1307647.9 1405562.2 1900858.9 925616.3 1209104.2 1691602.6 5168911.5 0 2809379.3 1561533.6 1809537.4 0 2726148.1 0 11330997.9 1502533 1129092.6 1239281.7 3148760.1 2474375.3 0 0 3900577 4652581 3049642.2 1132997 610373.7 1336403.9 3914504.3 0 2804073 9662190.1 0 2065374.4 3154277.6 2485526.3 6297999.7 3422262.2 5169803.5 6345654.3 1117578.3 1320840.6 2297319.6 2520470.2 2999128.6 1954589.6 8367431.6 1548075.2 821891.8 1384658.4 1111497.2 1395620.7 0 0 2318687.8 20295.5 5386036.9 2215444 3039030.2 0 196676.5 0 1350399.1 2259416.3 4375741.7 1050479.9 2579420.6 2792665.8 3064220.1 203405.5 1494021.6 973878.7 1214546.5 3788802.4 201.1598_32.1 C05480;C10770;C11306;C11825;C12452;C12453;C13712;C15099;C15264;C15484;C18041;C19355 Pregnanolone;3alpha-Hydroxy-5beta-pregnan-20-one;Bilobol;5-(8Z)-Pentadec-8-en-1-ylbenzene-13-diol;Acetylleucyl-leucyl-norleucinal;3beta-Hydroxy-5beta-pregnane-20-one;Acetyltropine;3-Acetyltropine;Acetylpseudotropine;Allopregnanolone;3alpha-Hydroxy-5alpha-pregnan-20-one;3alpha-OH DHP;17beta-Hydroxy-2alpha17-dimethyl-5alpha-androstan-3-one;2alpha17alpha-Dimethyldihydrotestosterone;17beta-Hydroxy-5alpha-androstane acetate;17beta-Acetoxy-5alpha-androstane;Isopregnanolone;Epiallopregnanolone;3beta-Hydroxy-5alpha-pregnan-20-one;5alpha-Pregnan-20alpha-ol-3-one;Allopregnan-20alpha-ol-3-one;2-Butoxyethanol M+2ACN+2H;M+2ACN+2H;M+H+NH4;M+2ACN+2H;M+NH4;M+NH4;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+H Multiple InChIKey=AURFZBICLPNKBZ-KCZNCWLVSA-N;InChIKey=TUGAUFMQYWZJAB-BQYQJAHWSA-N;NA;InChIKey=AURFZBICLPNKBZ-GRWISUQFSA-N;NA;NA;InChIKey=AURFZBICLPNKBZ-SYBPFIFISA-N;NA;NA;InChIKey=AURFZBICLPNKBZ-FZCSVUEKSA-N;InChIKey=DYVGYXXLXQESJE-SQVITANINA-N;InChIKey=POAOYUHQDCAZBD-UHFFFAOYSA-N 201.1598 32.1 4;4;4;4;4;4;4;4;4;4;4;4 201.1639_26.2 2112588.1 9647457.1 4314358.9 5708647 2954620.2 2733305.5 2557271.6 2999753.4 3344703.4 3450241.3 8376357 2787423 2521503.6 2020815.5 2949470.3 2940562.2 2518592.9 5056780.7 7240497.2 3457337.8 3217979.7 3125971.5 2322881.9 4381425.6 3734206.2 1691912.8 0 3551346.2 3176059.3 10524058.6 3425254.4 4921076.4 6230580.1 2668379.4 3138762.8 5142082.9 5814759.3 2562594.4 2655973.2 3515296.8 2827481.9 3891043.6 3402682 3003646.9 3406368.7 2885307.9 3662741.3 2716290.8 1932353.9 0 4701782 3450438.9 460943.2 0 5134635.7 5169436.6 2647576.7 2209010.7 1889377 4447664 6012001.8 4970562.9 3193649.8 2499364.5 4077121.2 4312602 2430478.3 1313086.1 3037695.8 2482368.3 4832360.8 3753759.9 1938161.9 2931332.3 0 0 1849927.6 2564905.9 3293463.8 1851272.9 6991776.8 2928325.7 4181733.4 3817459.5 3556481.3 2442304.4 4950208.5 3099366.8 4380431.2 2489814.7 2315624.1 5774919.6 2260844.5 2533146.8 5138523.9 4177593.3 5032740.2 10414937.2 0 5597556.7 269871.5 0 0 3442025.3 4543500.5 4103995.1 2595978 3693749.2 3482251.8 2932175.3 2627509 5107368.9 4283554.5 4232425.6 6587900.6 2803825.8 7969911 6573108.4 3719829.5 2487721.9 2765113.5 6948829.9 2537777.9 6542740 3248601 5371022 3359941.9 1431650.4 4338518 2633726.6 1448911.9 5559074.6 6218139.5 8109364.9 2642789.8 2868273.8 2424171 0 3667524.7 4403523.5 3548502 4588117.2 1249628.9 1141868.6 3068407.7 3551344.2 0 0 4641858.8 4455440.8 0 0 2836614.7 3611145.9 4624343.9 2798789.2 2876759 2952063.5 1644200.6 3229160.7 2872873.1 2806134.2 3732625.6 3279114.1 8678740.8 3630237.1 2252046.4 4355615.3 5098187.7 2502596.2 1603066.7 2057098.8 1809471.1 9456815.8 0 6017678.7 6074197.8 2518502.7 6102356.9 3076361.1 4410988.2 1549262.5 3964358.7 1882440.5 2892355.2 4347526.4 5028648.1 4553189.2 3500250.6 3750608.4 1570673.6 3166744.7 6801715.2 3359380.4 6167974 2513069.5 4364848.7 0 6700533.6 3586390 10921547.4 0 2063240.9 3596137.1 1494767.1 2100090.1 4222367.1 2198423.1 2347419.6 4383631.1 3642768.2 3608981.2 4363341.9 2649660.2 4204772.3 1997331.3 3678068 3749378.7 2631505.5 3201961.2 3355597.8 3211867.2 6761472.6 4782381.3 5515849.3 2609692.7 7188711.1 3180755.6 3651906.2 3743226.1 4084253.8 6860258 1858062.1 3989454.5 0 3391813.7 1761777.5 3377144.4 6456496.3 2767082 2624802 4300119.9 1005550.7 0 6283124.1 5153834.6 3086550 201.1639_26.2 C19797 44-Diapolycopene M+2H Unique NA 201.1639 26.2 4 201.1677_16.7 1349927 0 0 0 689049.9 477384.6 0 638019 1540405.5 856715.2 5678763.7 1473774.2 432444.1 0 653295.7 0 878379.1 2719152.4 2328478.7 678263.1 798503.9 442000.1 216472.8 995047.1 1901949.6 0 310158.9 2835790.6 0 7260772.4 1467333.1 1602783.4 1705575.7 512263 2364829.1 1369157.6 1353508.7 2018340.9 245878.8 2055829.2 1179823.5 1958832.9 3150340 1245098.7 689534.8 0 1862249.8 1510060 131238.2 1689587.2 2112178.2 892778.7 0 786461.9 4029140.6 2419555.7 2528340.1 0 0 1469737.1 5130433 2450602.4 946535 1200910.2 1782721.6 3177739.6 1125855 172683 274326.6 218673.2 911906.6 0 0 1392742.1 0 270945.7 250401.7 183052.1 1341649.2 881027.7 913179.4 1250777.3 1950972 1650693.7 1680241.8 1119105.4 942185.3 1289486.4 2768714.1 862426.9 182209.7 1814899.9 237243.4 0 2941866.7 2891919.6 4197792.9 0 0 0 132098.9 48620.8 0 0 0 0 2406181.7 0 0 811855.4 260101.9 4990152.5 1150825.9 2774065.3 0 1294561.9 0 0 0 2045821.1 434097.8 0 0 0 0 1999536.4 0 170887.9 0 0 0 0 1821794.5 0 2027503 0 0 0 0 0 3215467 0 0 0 0 0 0 0 1940056.2 0 0 0 0 0 0 103974.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.1677_16.7 - - - - - 201.1677 16.7 4 201.4497_117.6 2529036.1 4702751 5003898.3 5988488.7 2753685.3 3056906.2 3332235.4 3556566.4 7082392.2 2488243.8 3296110.4 2750435.5 2108165.2 3457986 2832167.9 7883086.5 3081683.5 2801508.3 2089506.4 2219159.5 1539704.1 3188500.5 1835120.9 1729011.2 1328308 5424716.5 3764440 3308175.2 1613168 2785447.1 3311808.2 2861650.5 3161107.2 2711298.2 2711922.9 3268939.4 1915340.4 2408615.4 2144783.2 2569219.3 1892960.9 1925083.7 2167882.7 3670285.1 4392275.6 2640751.8 1652361.5 2340243.3 2223580.9 4354760.7 6242809.3 7530384.6 0 0 2855956.4 2396251.5 2112187.2 2870269.2 2782819.7 2725393.4 2958639.2 2747623.6 3020165.2 2477731.6 2921253.1 2818869.8 2719972.7 2473402.1 2883708.3 2245596.4 2178802 2930627.9 2439427.5 2495405.5 2300685.5 6928358.2 2722029.1 3121387.3 2390770.3 1922771.8 2776022.2 2403560.5 3127803.2 2795506.4 3306706.5 2669504 2130781.4 2958133.9 2210525 2286328.3 2375204.9 2646508.9 2770699.7 3116421.9 9616827.5 2791654.7 2173012.6 6018084.4 3744885 4397866.1 9891660.6 3525890 6431297.8 2945192.3 2708416.4 3268583.2 3200109.7 3578725.2 2158655.6 2367104.6 3487569.1 2608987.4 4664074.7 1881758.1 2279868.7 2026355.4 3310255.2 1957631.2 2705998.4 3056258.6 1677017.4 2971304.5 2899024.6 6033347 2626070 2315463 2132776.3 3415555.4 2040197.4 3045742.4 2644290.8 3252377.3 2433294.6 2240488.7 1888894.3 2841379.9 2965582.9 0 2299193.3 3284757 4190407.2 1984721.8 1853176.1 3034571.2 2245171.4 3564756 3840411.4 4066727.6 0 3797249.5 6117918.4 2722891.1 2858677.2 3074963.9 2571695 2676428.2 2086986.3 2629068.1 3985481.1 1670347.3 2639746.2 2419788.5 3391026.1 3672227.3 2753024.9 3421936 2694767.2 2214450.6 3155394.3 1428342 2773564.5 2196306.7 3190384.6 4624387.4 3331270.3 3135450.7 1972928.6 3096097.8 3615696.2 3040801.2 1966718.2 4605507.1 3987957.8 765926.9 2705547.3 2261038.6 2355216.7 2525769.5 2499363.3 2556861.5 3948789.6 4806200.7 2097270.1 1972450.7 2899634.2 2875980 4939790.8 3683226.5 9196393.2 6493847.4 6026691.6 5548513.3 2631028.1 2318365.9 4111284 2976080.9 1926685.8 3046717.6 2538547.1 2767472.3 2328538.3 3235787.3 2720217.4 1787829.4 2481843.3 2207647.8 3098973.4 2003377 2846269.6 2198516.6 3023471.1 2853496.5 5773264.1 0 1940509.1 2167583.7 4502760.5 3414114.1 4015578.6 2247303 2507140 3021329.1 2405176.5 2722199.6 0 2648097.5 3409779.2 5202723 2200261.7 2166845.6 2449891.2 2021777.6 2191405.9 8501835.6 5031040.2 2596063.7 2353218.1 201.4497_117.6 - - - - - 201.4497 117.6 4 201.9335_61.5 3169851.5 144215760.2 17806378.2 25851424.6 3273585.9 136097.4 1208105.8 2162060.3 3417117.9 4695894 118022.7 578066.9 550561.2 646146.9 939721.2 1045392.8 780403.8 3062452.3 1275528.5 3319411 2277088.8 12816475.9 834138.3 0 1258537.8 28153817.2 27817938.3 6294167.8 20270731.2 0 615319.5 3800148.3 1468656.8 1828575.9 7801764.7 244998.1 145630 801251 1268247.7 1534732.8 0 283772.7 1125560.2 3194434.3 3387987.5 689276.3 2870935.8 1730210.5 26159833.7 27421834.6 152414635.1 170636950.3 25553014.2 25940244.5 497331.9 665727.3 1391467.7 2247032.4 0 691479.7 1452641.6 1485872.5 1374333.7 0 2629731.1 444056 1330522.6 361984.6 896477.7 1212746.1 8469966.5 1680973.3 812260 558453.1 25034833.3 24717537 305431.5 703773.2 1168115.7 1387284.8 870320.6 373605.4 2510340 2222703.1 1140932.3 1894448.9 1992005 169446.1 2155050.2 2165217.8 453671.8 158169.3 9588817.7 0 1798671.3 1194072.5 4651642.8 23644205.3 22414032 120978508.8 140172563.4 20780993.6 19314517.9 4456117.2 3525085.1 3237085.6 2464542.9 6425852.9 0 2774632.2 2486854.7 3273832.5 2958948.1 3067175.6 2457295.6 3929641.8 2208429.7 4433658.9 4099579.8 2757157.4 3294449.5 2541224.1 2728817.3 20593402.1 2926110.7 3255225.6 4482509.5 3236196.6 2289753.3 2996165 2868310 3935175.2 3855987.3 3288504.2 3574410.3 1875980.7 2263213.6 1860360.1 2359448 1670973 1889658.3 3966802.3 3251833.6 2319649.8 3345344.5 2845084.8 24718182.2 24092340.6 171931510.6 141364437.3 18079517.2 15485915.2 2484198.7 1540665.4 1369169.8 1330090.2 1682436.1 1819322.4 4034639.2 2111256.6 2769142.4 2737096.3 1117627.8 1566556 1250662.1 2700476.1 2115313.6 5016523.2 1522087.7 938575.1 1821175.4 1152328.8 1968452.3 25131351.6 19817221.7 1058909.7 1767999.3 3246341.2 3439850.5 7825420.7 2708539.2 2831339.2 2447113.9 3092586 7123525.2 3481871.3 3199374.9 3944099.3 2924767 2179808.8 4111630.8 3043455.4 4782369.6 9609586.7 3244167.8 2856464.8 26983874.3 16839258.9 169879373.4 155535532.4 22076692.8 20379247.3 2206790.6 0 1419760.2 1533596.7 1015167.4 1049716.5 2739174.3 1234507.4 2851854.4 2034271.5 5031369.4 1961878.8 2533561.6 1380139.7 1635707.4 1284241.2 2632390.1 1694625.2 2437811.4 2768299.1 22332152.7 24113225.4 1237349.1 3660401.5 841282.3 1830826.8 1081263.1 3321665.5 1593367.1 23500489.8 2026471.6 1826132.4 905817.4 2251672.8 2820646.6 3328537.5 1597921.1 1679296.3 1854249.2 1103313.3 2413276 21371219.4 20070080.1 149301122.2 1189224.1 201.9335_61.5 - - - - - 201.9335 61.5 4 201.9757_292.1 1815465.4 1642914.1 1458906.2 1576911.4 1503968.4 1925697.3 1930213.3 2218568.6 1536920.3 1879865.6 1782000 1984268.3 1421659.4 1355859.8 1925974.4 1428175.4 1814404.3 1681782.8 2028206.6 1536137 1812179.2 1591746 1486839.2 1638156.4 1170721.8 1370698.6 1032941.7 1742792.2 2058363.7 1824433.3 1766376.6 1997793.8 946918.3 1290469.5 1741251 1358369.3 1710878.3 1222004.8 1830818.8 1479941.5 1385843.2 1380993 1690283.5 1125999.2 1680322.7 1786027.9 1728259.3 1911060.7 0 1120329.8 0 0 0 0 928684.4 1476852.9 1540792.3 1602554.7 1636073.8 1780483.9 2049973.1 1833180.2 1903887.6 1856943.8 1658555.2 924950.3 1481662.7 1719852.1 1457167.7 2137930.7 1734026.2 1572588.2 1915620.6 2157674.8 0 0 0 1262529.6 1206154 1880960.8 1410186.3 1573093.9 1733870.3 1599760.2 1615619.8 1950164.8 1894910.5 1587703.1 1621016.1 1577540 1475386 1784753.4 1671584.9 1212014.7 1512425.3 1470882.8 1890107 0 0 0 0 0 0 1301996 1468666 1497316.4 1516569.2 1467231.3 1611979.1 1337763.5 1486153.7 1712923 1788791.8 1508868 1549228.2 1476211.5 2054832.6 1706843.6 1095803.6 1667804.8 1784333.6 1197506.1 1760283.1 0 1147580.4 1760859.9 1571487.6 1319599.7 1437629.4 1513789.7 1646102.3 1532546 1661842.3 1776497.5 1892859.4 1707215.7 1782075.8 1789862.7 1993218.6 2071850.6 2301571.8 1543710.2 2074362.9 1570072.6 1681073.2 1575885.1 788628.4 0 0 0 0 0 1092088.6 935597.6 1645206.6 1787796.2 2286162.7 1935512.6 1449760.6 1876383 1542924.7 1213798.8 1494786 1842276 1594666.6 1719467.4 1456641.4 1921186.4 1617930.3 1681950.8 1347795.7 1622153.1 1838745 0 0 1109363.1 1488146.9 1555400.9 1533937.1 1693256.2 2167820.8 1469540.3 1648746 1954313.8 1599243.3 0 1932518.4 1629810.5 1490522.7 1560661.1 1761911.4 1269230.8 1513316.3 1456306.8 1660556 2029366.9 0 0 0 0 0 0 1361124 1349443 1330542.6 1136763.6 1252688.9 884448.8 1484863.3 1424277.2 1748516.3 2196392 1426684.4 1434683.7 1957025.9 1812647.2 1392178.6 1490846 1782494.7 1742875.3 1457910.5 1543593.1 0 0 0 1379959.9 1671364 0 1586125.9 2092000.9 1713587 1362279.8 1601411.7 1572376 2034676 1370140.1 1745505.9 1439943 1667569.2 1253414 1419167.3 1824900 1878860.2 1389340.3 0 0 1347521.9 201.9757_292.1 C19511 Potassium bis(2-hydroxyethyl)dithiocarbamate;Bis(2-hydroxyethyl)dithiocarbamic acid potassium salt M+H-H2O Unique NA 201.9757 292.1 4 201.9758_20.5 39175 20305609.4 0 0 21108.1 20538.9 46426.4 67437.4 39839.6 0 33900.1 70738.4 33476.1 35915.2 49244.7 42696.5 62316.2 36274.6 20519.1 9555 36206.1 73491.8 65933.4 50016.7 34697.5 36344 18562.4 2806.7 0 25281.1 37403.3 8619 25301.3 30348.7 6209 20162.7 25447.1 40668.7 26336.7 0 4367.6 13826.7 0 0 7365.8 112410.8 725736.3 139608.5 0 0 0 0 1129871.6 0 69171.1 161645.6 99924.2 125473.5 168420.4 118195.3 212627.7 195390 1617815 235046.9 158935.4 740271.5 121065.8 137467.9 118632.9 171319.8 95587 88361.2 213441 231155.1 0 0 0 335340.8 205027.2 218759.5 73275.7 94868.3 220638.4 293717.7 281921 125312.7 155007.5 327426.4 96709.7 1357148.2 114662.8 170229.2 112944.2 269660.9 198056.8 268892.3 191296.1 0 0 0 0 0 0 247596.3 2184523.5 263286 288519.4 118190.2 168359.3 170462.2 166326.3 296590.8 138216 60128.2 205265.7 17046.6 172666.2 134641.7 139661.2 146839.9 135076.6 124955.8 114560.7 0 198453.7 81646.8 1239923.1 669757.1 187212.7 448087.1 134651.8 111377.8 111734.9 113407.5 108153 115216.4 88684.2 2499956 86148.5 126480.4 132124.5 113180.8 85883 102692.9 185862.9 177712.4 55146.8 0 0 0 0 0 150720.5 121827.3 540989.7 154920 146103.8 86746.4 275986 159818.8 159701.4 179726.8 188115.1 152561.7 183370.3 130011.6 1539246 248736.2 160689.5 78861.4 137568.9 245170.4 237615.7 0 7246.1 171773 436444.2 282310.2 3831406.5 109471.4 97286.7 154025 99294.8 103234.2 230203.2 0 181254.5 157678.3 217287.4 214008.1 106196.9 168351.1 86659 108925.6 167875.1 172743.5 0 0 0 0 0 0 209546 58873.1 198372.3 231362.3 186979.1 103354.9 17375.3 62870.7 137235.9 98153.2 24370.3 156372.2 17266.6 2745.3 27011.1 133324.5 2949709.2 38221.8 70186.3 76753.9 0 0 0 118943.1 56372.1 0 186612.7 98221.8 152486.3 177176.9 5375.2 108200.3 2667484.3 66745.5 58049.9 147690.2 597839.3 99501.6 218406.6 171141.9 1628274.9 45993.5 0 0 147651.5 201.9758_20.5 C19511 Potassium bis(2-hydroxyethyl)dithiocarbamate;Bis(2-hydroxyethyl)dithiocarbamic acid potassium salt M+H-H2O Unique NA 201.9758 20.5 4 201.9836_293.2 3381082.2 1804562.3 1277057.8 0 2016817.5 2174176.5 2055482.6 2469374.4 2583811.5 2455074.8 2198250.2 2417372.8 2033182.1 2188766.6 2061184 2034296.5 2094829 2469709.1 2340695.3 1894049.3 1882450.4 2056819.7 2125744.2 1769973.9 1664731.6 0 0 1186920.7 1462595.8 1570954.8 996030 1839013.7 1551318.2 1639314.9 1924838.8 982222.5 1170934.6 1880581.3 1953024 1926357.8 1681531.9 1065621 1517176.8 1636028.3 1217362.9 1339454.6 1465184.1 1462251.8 1176710.1 0 0 0 0 0 1325609.2 1648120 1991324.2 1806354.7 1434864.3 1546438.3 1376841.2 900648.9 1309466 1853585.7 2169403.6 2459586.4 2292050.9 1683839.4 2298165.9 2087876.1 1790688.7 1777924.1 2242950.4 2232850.2 0 0 886794.1 1612191.8 434414.9 1351005.1 1605035.9 1242540.5 1322097.7 1233331.1 2073687.3 1704846.3 911198 2092165.2 1678636.3 1546544.2 2247991.1 1866243.1 1920370.2 1857321.8 2219786.8 1438892.4 2148035.4 0 0 0 0 0 0 585165.1 1340553.2 1122220.8 901859.4 1267254.1 2020807.3 1424923.2 1301755.8 1894925.7 2488418.5 2362314.8 1759613.5 2114623.5 1651007.4 1433961.2 2072505.3 1803894.8 2025626.4 1642875.5 2573063.5 0 1302230.6 1020375.1 1833041.3 1720690.7 1907230.2 2001318.9 1320388.5 1105635.4 2289721.2 1695615.6 2243343.9 1000265.3 2293994.9 1863665.7 1610552.2 1435106.1 1498515.1 2330599.1 1730602.6 1357999.2 1653910.8 1341605.8 0 0 0 0 0 0 1264048.9 1667572.7 1801766.2 2212346.7 2198920.2 2086990.7 1930444.3 2128511.2 1893109 822344.9 1420170.6 1577483.4 782384.8 1927755.3 1508912.3 1907850.3 975343.8 2072845 1347306.6 1961437.3 1997461.5 0 0 1172361.3 1750605.3 1968062.6 1808043 1625162.8 1207370.2 1652913.3 2070436.8 1617236.7 2426889.9 813704.4 1618024.2 2130416.9 1945789.2 1717809.1 1969117.2 1125850.8 2421790.9 1899506.9 821841.5 2227670.1 0 0 0 0 0 0 542044 1475681 1675069.2 1681471.3 1726639.1 1988204.5 1834981 1776190.3 1483888.9 666013 2432324.1 2031134.2 1728286.8 1842448.7 2409373.3 1915898.4 1394601.1 2393418.4 1814462.6 2037478 0 0 314860.5 873910.4 1429774.2 1504411.7 1909703.4 1312073.2 2079894.7 1517628.4 1676415.6 1940349.1 1657273.9 1804766.8 1905302.6 1810449.6 1546423.4 1753743.4 2238400.3 1344713.2 1520476.5 0 0 0 1055387.3 201.9836_293.2 C05824 S-Sulfo-L-cysteine M+H Unique InChIKey=NOKPBJYHPHHWAN-REOHCLBHSA-N 201.9836 293.2 3 202.0035_118.9 4903230.8 8155998.4 3860048.5 4678560.3 7725931.6 9411316.8 6395820.2 4159178.9 5510004.6 6420228.9 6686479.6 5029075.2 5651389.6 6632774.8 5009463 7537378.1 7491831.2 3817037.4 5763670.9 5087021.2 5226811.5 6941347.6 8390008.5 6453723.1 7620746.5 4824057.6 6043768.9 5812597.3 6431789.6 9054489.3 5843316.6 9091306 6170546.4 6142895.5 8866930 5569565.5 5799599.2 5278600.6 4929091.7 4776663.4 4931339.5 7675663.6 6521947.5 5240395.7 3334496.6 5130117.4 4338775 6713879.4 6602474 2682395.2 804592.2 10139349.2 7828602.5 5348790.7 4229448.2 7733792.3 5268927.5 4648179 10173485.9 5073493.5 6809204.9 7202790.9 7365928.8 5273742.4 7419356.1 6202444.1 8185241.6 5674574.5 7107062.4 5478082.6 7184882.1 5486027.3 3707974.9 4501587.7 8427081.1 8981663.8 3962229.7 4137143.8 4104793.2 4820300.7 4514562.4 5560753.3 7212472.1 4791180.8 4921453.5 4026337.7 5649622.4 5511417 5006858.2 3967052.4 6877385.5 5457361.8 4503257.6 7795500.2 6249748.6 5491972.2 5172208.5 4549130.3 3771027.4 5156612.9 5414420.1 4132067.2 5776088.2 8606325.2 7977331.3 4714797.9 5651853.7 2911399.7 9115458 5688540.9 6337620.3 3816807.2 3577327.2 6216084.2 6208927.2 5249687.3 5041200.7 6056401 5435486.6 6718303.1 6074560.5 7336712 8344826.8 3114317.9 6014844.7 6341311.7 6561336.4 6276312.6 4187397.3 3190560.3 6717074 5638554.2 6341359.4 5170268.1 7319146 6243796.3 5667006.3 0 5230989.3 6311258.2 5821525.1 4218997.5 4000127.8 6291783.2 6192330 8680779 6824661.9 1360618.1 8054944.2 9675751.5 11610794 3583570.9 7732783.6 5746424.5 7354786 8356848.2 7084173.4 5340889.4 5824831 7338212.8 7640691.7 6246666.4 6863024.8 5546548.5 8573815.4 7229312.6 5170891.5 5393368 5471540.3 8559321.5 5577116.1 6497511 5357131.1 8419588.1 2925276 5243771.4 5390300.4 4148826.5 4398835.3 5318806 4613708 4448979.2 4533180.2 5498881.1 4432623.8 5035532.2 3992863.7 5021732.5 5057736.7 5938400.3 5228817.8 5324419.6 3787515 4004249.8 6644416.2 5679869.1 5718786.1 7235610.9 3681400.4 8029708.8 8077817.5 7001401.8 5337360.3 11082504.7 4975138.5 5144494.5 7775925.2 4742538.5 2950347.1 5557986.1 4258640.3 6563168.7 8770613.2 5052974.1 5365509.2 6767698.9 3842192.9 4906609.9 4008191.1 3780935.2 6653658.5 7487929.7 8469824.5 8587518.4 4866479.6 4996293 7788412.6 5469976.4 5591400.8 4935174.6 5560073 5307694.7 3906902.9 5679567.5 0 5759403.2 4273925.7 3812812.4 4733623.4 7129239.9 6145793.4 8673412.7 5345389.3 4300853.8 3995264.4 5592951.4 5844920.5 202.0035_118.9 C07516;C07518 Enflurane;Isoflurane M+NH4;M+NH4 Multiple InChIKey=JPGQOUSTVILISH-UHFFFAOYSA-N;InChIKey=PIWKPBJCKXDKJR-UHFFFAOYSA-N 202.0035 118.9 4;4 202.0048_86.1 26004774.6 21697342 26652242.7 20401596.2 20616747.4 23379746.7 25080148.4 31955832.6 18631816.9 16855055.4 16295586 11630032.7 21671409.8 20379949.7 25166628.6 24211327 27887711.2 25982202 13920490.5 29727206.2 19172839.6 29959924.6 25007070.6 21352184.6 26769074.8 28008281.6 27715926.7 13846750.4 33471056.3 27390041.5 23232265.8 27841123.3 17933169 14877218.5 30768256.7 18007839.4 27615467.2 21730737.4 25363809.8 21867403.7 11843870.1 19298605.1 27814727.2 31227674.8 14290171.2 24214855.3 27319892.3 27762122.2 23468975.2 21898861.6 39373358.1 18616944.8 25898090.2 26055273.5 22026208.2 24165257.4 20936678.8 24454720.9 22986928.7 37352671.5 33433671.2 25615139.4 25271376.7 20151672.8 29769581.7 21376921.9 37620495.1 20648894.6 18965716.5 24462319.7 24023440.4 25814540.4 25289029.4 23382288.8 23505871.3 23799188.9 11619369.8 24807186.3 32199931 21788985.1 36412005.2 22894677.9 20088931.6 16641658.7 19303350.8 35400047.8 17275221.7 13943601.9 31688077.4 15141550.6 25977503.1 29204543.8 21334982.5 17502136.4 22618454.8 30405293.5 22876224.6 21176932.8 23458699.8 13700045.8 35887558.8 25746437.7 16197912.6 21233934.1 22073764 21380766.5 18542890.3 23845539.5 32512624.7 29186066.8 24830498.7 21245171 26796220.9 25038005.9 24164734.5 16365778.1 18173341.9 16348219.2 18394976.3 19642271.8 26697581.3 24918304.3 23437704.2 20528695.4 19398722 16373535.4 34700734.6 19674371.7 19038897.3 24899979.7 18168880.9 18185141.1 26464114.9 20757218.8 16985677 18849093 16139324.4 14745920.9 24629946.9 23809083.7 27622067.6 16753014.6 27701150.7 21723139.9 30001136.3 32943456.9 34832471 26450666.3 42009899.6 13964711.3 27591156.4 15770253.1 33593747.1 13565366.2 20403340.3 15309467.7 27982758.4 24258160.9 15039080.5 29718733.7 22048337.6 28175691.3 23278954.8 21908624.4 26289509.9 14055837.8 22440342 22849741.7 21922172.2 25421916.4 20312571.5 20015706.8 21897197.2 14201654.3 17491645.6 20652606.8 23669767.6 33384202.1 19296748 28764550.7 27490407.3 17289377.9 20864464.9 24428201.4 30833849.9 30946750 17976288.2 18278968.3 18177870.4 22876201.2 25059657.5 24499945.7 29985646.3 36189284 18228176.6 22353044.4 33195393.9 26362546.8 34737925.1 35658536.3 27953406.3 22104123.4 22361099.6 34601438.6 23690665.8 23163295.4 32247120.9 13768904.1 17423921.6 20076367.9 26926702.9 28816157.4 20294114.8 33608591.3 26399374.5 29562977.3 18479657 19100868.2 20122135.1 20289747.1 27295299.1 33862815.6 22881981.9 16521304.8 24967174.3 22885035.5 23649981.9 22702468.2 17631748.3 22821221.8 22042613.3 20978885.3 18193130.3 16295571.4 0 20957815.9 19522406.2 22944594.5 19767018.7 23929470.1 21726612.2 40938522.8 21557832.1 18050154.6 18697454 32319833.3 19630667.7 202.0048_86.1 C07516;C07518;C19533 Enflurane;Isoflurane;2255-Tetrachlorobenzidine M+NH4;M+NH4;M+2ACN+2H Multiple InChIKey=JPGQOUSTVILISH-UHFFFAOYSA-N;InChIKey=PIWKPBJCKXDKJR-UHFFFAOYSA-N;NA 202.0048 86.1 4;4;4 202.0136_267.5 821781.5 587981.8 1799013.3 904685.3 1454910.2 1078701 1131431 1091102.4 1003098.5 804622 1584239.5 1736660.9 1249185.5 1599014.2 1290788.4 1236779.3 1582767 992971.5 1760004.4 2088088.3 1143594.9 1266198.7 1394457.1 1280148.9 1522924.6 1552566.4 1097298.8 1709305.4 1627104.2 1638762.9 1730158.5 1441922.3 1990008 1919319.9 914947 1208549.5 1389683.4 1872757.5 1354928.1 725609.3 520808.2 628569.6 734977.5 607614.5 859190 1104694.6 762118.1 628296.3 0 582050.8 0 0 1188414.5 0 1304461.1 1725569.3 1898752 2068636.6 1014682.8 1265037.6 407605.4 1089991.7 499678.6 1119780.8 1174809.3 754302 0 1313660.7 622493.1 911336.6 785604.4 1018247.9 1485004 695878.3 0 0 2083488.5 1075274.4 1550213 1261217.4 672329.5 585081.1 1406845.4 978845.5 1120460.6 711625.9 1032389.8 1591390.5 452914 901035.1 609726.2 1131513.3 922904.5 1332309.8 1332384.3 1664025.3 1218405.7 990657.3 1253701.3 0 825788.5 608995.1 772509.6 1641375.2 1375227.2 974134.1 910562.8 1048646.2 1169596.7 1673248 1803106.5 1311859.3 1046167.2 322501.4 1573121.9 950405 768640.4 1425995.2 1332687.4 760017.3 1190220.7 1347655.7 1345483.2 1206549.4 1460234.2 1351462.1 1244076.8 662181.7 610066 542118.5 1456724.1 388426.1 735849 894467.4 1184242.4 501376.4 1272413.1 1079149.7 1109283 1978105 1903052 1466488.1 1814717.8 791555.3 798621.3 1134397.9 372507.1 0 1201044.9 0 925268.2 570217.1 867074.9 1283462.8 1405467.4 1148479.9 1488675.2 935941.2 1377490.1 517649.7 674001.3 1515929.6 1594363.8 437258.6 863948.4 2103700.5 1139489.6 1091664.6 551497.3 1183384.6 1280302.6 1514826.6 524827.8 1021206.2 1439048.9 1067687.2 1462933.3 1768796.9 1055767.1 823658.7 1265925.5 1419864.3 1213683.2 555519.5 857863.6 1528595.9 1036403.5 1345014.5 938159.8 1221403.7 469597.6 1036107.9 828952 674655.3 1906808.7 1928564.6 1640237 1697025.7 0 733296.1 1512084.6 997621.2 1525107.1 969893.3 1578616.5 2297850.6 640030.8 0 1337714.2 1420975.8 978549.7 572563.9 0 685103.8 1259838.7 0 789751.3 1523511 883979.5 1739192.1 569813.2 689559.2 0 194742.8 1342819.9 1239697.3 801208.7 0 609381.2 1344059.9 986681.1 1289671.4 793276.5 996388.5 1369503 1446774.2 1823201.4 912487.8 1460721.6 920618.6 1037175.1 0 1133169.3 917030.8 1667136.7 1098178.6 1100983.2 202.0136_267.5 C03727 S-Carboxymethyl-L-cysteine;L-Carbocisteine M+Na Unique NA 202.0136 267.5 4 202.0434_223.2 1061424.4 0 920572.9 1274170 1001393.5 1062716.6 966029 1117507.8 700408 1060365.9 1180032.7 696896.2 1020672.6 924238.6 436043.7 206922.8 1334164.8 1054287.2 825397.9 1266167.3 1150181.3 511751.3 994906.4 1362569.5 1239332.5 1008167.8 998286.7 738054.5 793987.6 823783.8 861241.8 1184984.8 1001865.3 928450.8 870690.5 820093.7 1662172.1 603150.7 1350900.5 814618.5 603453 750875.8 236860.2 950548 808037.6 1216610.1 1390783.2 1268825.8 817944.8 1304742.8 1405413.5 1019948.2 1130269.9 673569.9 1311662.3 1329650 1352473.2 1300885.3 644183.8 1500996.8 971677.5 995380.5 984294.3 1192129.8 705190.4 909121.3 1506872.5 1075753.1 911918.5 733271.9 577635.9 1320293.6 1091385.9 830674.3 1114399.7 1369744.3 662769.3 729872.4 879126 1173863 1236961.3 491458.9 852387.8 1315730 901846.7 457985.5 936822.9 747617.8 1340750.6 734093.4 1364023.8 914222.4 1124145.6 525940.8 402995.4 570091 918028.7 962363 682774.7 0 1499660.1 906444.2 842967.3 621613.1 859382.6 980597.7 455249 1238597.6 1028652.5 781410.1 908004 1094132.2 868626.9 1521148.8 843181.1 1031660.8 808012.8 1441417.9 411297.5 608433.6 1179873.3 1191831.5 1080616.4 790287.8 1250237.7 783473.5 790387.5 694565.7 1140370.1 1280453.4 1674621.5 481975.3 1218037.9 799951.9 666960 838070.3 894324.8 1006467.9 1296022.4 732772.9 742386.6 812386.5 1104270.3 1516651.9 955416.8 637019.7 823867.4 1088589.7 1269774.7 1066889.4 938855 1151397.1 1585210.4 1162598.4 658989.2 897688.7 446632.9 1048140 1032491.3 409544.1 1231366.7 1184705.1 1237702.4 888584.4 952402.8 1062167.3 873297.2 1448718.9 520451.5 924306.1 833792 1094266.6 1263505.2 1116625.4 916781.8 1213943.6 601657 714752.4 1030398.8 1208276.3 1114573.2 402877 355064.9 1081047.4 763365 681102.6 1020621.7 726708.7 1315761.9 1115310.1 710390.6 751919.4 1294543.3 1446424.1 897498.8 1533179.3 728585.1 1021893.6 0 1113687.2 1528216.6 1008098.8 1096294.8 686594.5 1195737.6 1380717.7 1465617.3 841297.8 268049.5 730287.6 1248556.5 626025 985414.4 777052.5 1049876.9 1367999.9 1087970.7 1004427.6 723563.2 688037.7 953562.2 1069242.8 1487558.1 968740.9 740804.1 500187.4 1223603.4 710105.2 1317977.1 940517.4 996472.6 516530.4 887554.5 1161769.7 590728.4 922429.6 1082489 753289 1195616.4 605297.7 910709.6 867272.9 596661.2 1477685.3 659611.4 1170069.6 973490.8 202.0434_223.2 C07131 Thiabendazole M+H Unique InChIKey=WJCNZQLZVWNLKY-UHFFFAOYSA-N 202.0434 223.2 3 202.0475_32.1 0 0 0 0 2348680.5 0 3947564.7 5378551 0 0 2731537.7 2843131.2 1757363 1712869.1 4226947.1 3246949.2 1381511.5 0 0 0 0 2035629.8 3433194.6 2486376.8 0 0 0 3299874.6 0 0 0 0 0 8591596.3 0 1880439.4 0 3904259.4 2306599.6 0 4933300.5 0 0 2830098.1 3535823.4 4272669.4 0 0 0 0 0 0 0 0 0 0 1419358.6 0 3797781.8 3343974.5 0 2765424.8 3367028.3 3121850.8 5780793.9 0 0 4994013.7 0 0 0 0 0 0 0 0 4322255.9 4555353.6 2198742.6 0 1273259.2 2703393.3 0 5173260.1 1832475.2 1589071.6 0 2971921.1 0 2741503 4435991.3 0 0 4644761.4 0 3707649.9 0 0 0 0 0 0 0 1412298.3 0 5812861.9 0 0 3977387.7 0 3676234.6 3260826 0 2856220.3 0 2665759.9 0 3731671 3338840.7 0 1750199 0 0 0 0 0 0 4180676 3629230.4 2412994.4 2930851.6 0 0 0 0 4637583.7 2443845.9 4803210.8 2368932.5 6809114.6 3149156.7 0 1339836.4 1116178.8 0 2496517.2 0 0 0 0 0 0 2107575.2 1533767.8 5134621.7 1735739.6 0 2108838.9 0 0 0 0 4003940.8 0 0 0 0 0 3437773 2881099 7755992.1 2727466.9 2968336.7 0 0 3611390.2 0 4289535.1 0 1593734 0 2147211.2 5826701.7 0 5227199.1 0 3606717.8 0 6113796.6 0 2257551.3 2155306.6 0 0 0 3380554.5 0 0 0 0 0 0 0 4251039.9 2517356.7 5958365.1 3768135.3 5432950.4 2271735.2 3440377.5 0 3208406.8 0 3301349.1 5596975.8 6471676.1 0 2664800.1 0 0 0 0 0 0 2752451.4 0 2328764.1 6456273.7 2432183.8 2044025.1 0 0 4910623.6 0 0 0 2949223.7 1825468.5 0 0 1683184.2 0 1113614.8 0 0 0 0 202.0475_32.1 C01586 Hippurate;Hippuric acid;N-Benzoylglycine;Benzoylaminoacetic acid M+Na Unique InChIKey=QIAFMBKCNZACKA-UHFFFAOYSA-N 202.0475 32.1 1 202.0821_74.2 0 502909.4 2191990.2 2029406.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389044.2 0 0 0 0 438002.1 0 2367364.8 2212568.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2243667.2 1869359.7 1107128.4 4567657.4 2297538.6 2291182.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1997723.7 1938769.3 0 0 0 0 969200.9 0 0 0 0 0 0 0 0 0 0 1227443.4 0 0 0 0 0 1594008.7 1557476.2 0 0 1890125.4 1853421.6 0 0 0 0 0 0 0 0 0 0 0 0 0 535190.2 633859.5 0 0 0 758834 0 1981198.8 0 0 0 0 508728.4 0 0 0 0 0 0 456641.8 0 0 0 0 0 0 0 0 0 0 2942454.2 2959169.8 0 0 2415966 640197.5 0 0 0 0 0 0 0 0 0 0 716283.8 0 136960.5 0 0 0 0 0 0 0 0 2637647.4 1017284.4 1102482.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2252089 1961512.7 0 0 1699222.5 1704849.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2049288.8 1887377.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44047.4 0 0 0 0 1542599 1292291.3 0 3242345.3 202.0821_74.2 C00872;C03071;C03409;C05669;C08298;C13993;C18362;C19483;C20232 Aminomalonate;Aminomalonic acid;2-Aminomalonic acid;3-aci-Nitropropanoate;3-aci-Nitropropionic acid;N-Formimino-L-aspartate;N-Formimidoyl-L-aspartate;beta-Nitropropanoate;beta-Nitropropanoic acid;beta-Nitropropionic acid;3-Nitropropanoate;3-Nitropropionic acid;Tricholomic acid;alpha-Amino-3-oxo-5-isoxazolidineacetic acid;Ciprofloxacin hydrochloride;Ciprofloxacin hydrochloride monohydrate;Tepoxalin;N-Nitrosohydroxyproline;4-Hydroxy-1-nitroso-L-proline;(Z)-2-Methylureidoacrylate peracid M+2ACN+H;M+2ACN+H;M+ACN+H;M+2ACN+H;M+ACN+H;M+H+NH4;M+H+NH4;M+ACN+H;M+ACN+H Multiple InChIKey=JINBYESILADKFW-UHFFFAOYSA-N;NA;NA;InChIKey=WBLZUCOIBUDNBV-UHFFFAOYSA-N;InChIKey=NTHMUJMQOXQYBR-UHFFFAOYSA-N;NA;NA;NA;NA 202.0821 74.2 4;4;4;4;4;4;4;4;4 202.0863_30.8 2435678.7 901090.2 697391.7 2604141.6 1948535.2 1723142.1 924070.3 4444990.7 431316.8 959192.2 498658 2949618.7 5617316.1 3147728.8 2460108 2858026.4 2933307.1 2457911.1 2177180.5 530841.2 379758.7 1584650 1599659.9 4122232.6 2569549.9 1802240.8 1835454.3 1914940.3 2348221.7 7975704.3 3223843.9 0 576873.6 0 5785852.3 1009934.9 3539054.3 806642.1 2880176.8 4781721 1911398 2084066 1558630.5 2515670.4 1035346.7 1969409.4 3325127.6 1672156.4 1311803.6 1317053.5 2352894.9 1835000.6 7013384.7 4238740 942562.2 1189835.1 1289625.1 1617514.3 3018040.3 2569241.4 5069245.3 3513891.4 737942 1058139.6 6330296.4 3323172.2 4506889.7 537068.9 1102900.1 1741514.9 2036785.4 1805056.5 1804878.3 1011892.2 4096823.3 1190047.6 1707614.7 2562030.6 1344219.8 2629496.2 3555480.6 2212367.6 2675915.6 1707891.8 2068784.3 524344.8 1190142.2 1800532.9 1767804.9 973055.6 0 3157681.1 1267121.8 3264419.9 2308613.5 1373649.3 630564.7 350151.1 1710059.6 1436442.1 2289953.9 1896640.6 2646655.3 1603189.3 824105.5 1766142.2 1120152.2 6616595.1 1144635.7 1709243.1 2185947 1720188.4 1723909.8 1617915.5 2248947.4 1133341.6 2143208.9 3781928.4 7351960 1119719.8 2693099.6 3079037.5 5329856.1 2244818.4 2532569 695147.3 1764844.6 5363761.7 862846.5 1250027.6 1033847.3 3413825.1 4376226.8 1463169.4 986948.1 1961481.5 819409.6 0 2017583.1 2392841.6 2188049.5 1449205.3 2219970 1546499.6 1525165.9 1128006.4 3751701.1 3150456 1419719.6 2483642.7 4098622.4 983448.5 4033749.8 2734927.8 2470774.7 943771.7 811737.9 837666 439421.9 1840017.2 2585291.6 1943817.4 1192329.3 1062320.8 2634307.4 5610278 2947981.9 1041096 810825.2 741527.7 2700484.9 3874179.5 2733725.1 2507061.8 1203318.9 2033271.1 568924.6 1355153.6 5225015.5 5657157.4 2106054.8 5895328.8 2041801.3 1940734.5 4460983 2332804.8 1678631.4 3050487.9 3924439.8 798199.1 921179.7 1463254.6 1330583.3 3647443.9 1132214.9 2686465.3 0 0 1443454.7 2836332.9 1197732.9 2876771.1 1192199.4 1591999.1 2284145.4 1649900.3 1667327.6 1426154.8 1380564.3 1870490.8 2671902.4 2777610.8 2522786.9 1527933.8 1287444.3 1585866.3 1310752.4 2161267.3 1313321.9 2384029.3 2310583.8 2198732.6 1544326.7 0 1018770.4 5291023.6 3392519.1 1855832.5 1073991.7 8449774.2 891389 7896919.6 1494869.6 1420258.3 671245.6 1888125.6 3034627.5 4907654.1 1095960.9 1360181.8 1708635.6 1534051 2397355.7 1264210.4 2081821.8 1941357.4 2492287.7 202.0863_30.8 C07491;C08061;C11172;C18833 Carbaryl;Carbaril;2-Aminobiphenyl-23-diol;Simazine;Fenfuram M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA 202.0863 30.8 3;3;3;3 202.1182_44.4 9241033.1 4193701.2 3743454.5 4104921.5 12289782.9 11546104.8 6025759.5 16278174.9 1654823.3 2820828.3 646180.4 709090.6 13978034.3 6350027 3697805.5 1099126.1 18879829 12289265.2 559034.8 6907663.1 1526344.7 3874563.2 5639294.5 1269734.3 8637290.7 4160733.2 3620241.6 1043442.7 3375092.7 534607.5 19584353.9 14558031.4 1108764.3 1485367.9 4277488.3 1277374.6 3365803.6 7613975.3 5800915.6 11993477.7 2287069.2 1846818.2 3266515.1 6883245.9 3622366.7 10160161.7 812055.3 5973777.2 4542156 4361704.6 3733372.3 3747055.2 3896931.9 3363613.7 0 13759363.1 2583105.2 2735294.7 7134872.9 9601315.5 16122179.7 967494 12587046.6 1392931.8 17773923.4 0 10851547.2 63347.2 5652549.3 2889055.1 1519088.9 5220068.7 5553153.5 2562342.6 4082017.3 3698190.5 4971784.3 4944294.1 18561017.4 4047647.8 3017632.9 3574422.3 3830285.4 2359936.6 3817394.5 10600033.7 3402783.8 4410846.8 8046600.8 2295119.6 4604767 3238044.5 4026770.1 2505909.4 3427426.6 17630386.9 9419392.9 4035742.6 3309386.8 3650883.5 3394225.8 3538167.9 3479250.5 4243101.2 2721814.8 2001480.2 3131428 6909013.8 6463947.5 3832475.8 7880577.8 7907304 8388204.6 4979459.9 734029 1716843.7 1740265.6 2134455.5 7140027.8 3547676.5 22869905.7 2136763 5620462.1 3860331.4 2422963.9 3881249.3 977613.2 5335472.3 3010702.3 4472399.8 5005353.1 2220172.9 9121384.2 8412811.9 5553676.6 2630035.4 4200717.7 383248.4 4069645.4 8119955.3 17388823.6 2205403 22913893.8 10689022.8 15897665.8 4174268.4 4254795.6 4144548.2 4712593 4347834 4685863.2 4162738.2 13542682.1 9199.1 3026812.4 3378819.9 6695344 13577409.6 10990028.6 7362915.5 2501881.8 8993634.5 37519.5 2132215.5 121695.2 1003054.3 4847920.7 8632659.7 0 7238743.5 1942431.4 946930.5 3102356.9 4293775.1 4359015.5 0 28684.9 8226644.5 3968816.6 6506221 4028034 2084863.8 9796323.1 2438516.6 19961670.3 7087810.7 5513503.4 1763410.3 3733224.6 3681561.5 7855523.3 6733669.6 15896893 21521383.8 4853862.7 7144055.5 4158022 2817836.6 4299792.2 3385631.5 3455328.4 3638869.3 2443096.2 10978384.5 5306525.3 2661466.1 4043388.6 2425486.1 4825604.7 1805392.8 9196492.3 9010100.2 5603289.2 8024672.4 17094504.7 4590443.9 5223626.6 2274882.1 2004516.4 6531739.7 1098406.6 3922170.2 3534697.8 3447202.9 9626164.1 15122592.3 308044.1 19363842.9 3721198.5 2871785.5 1634111.4 2664274 2513824.7 3756448.2 4106466 4400554.6 6964658.3 16624513.3 928754 2753520.4 21424034 7834173.1 287106.6 3694522.2 3245612.6 3339636.7 9221367.9 202.1182_44.4 - - - - - 202.1182 44.4 4 202.1438_27.8 3366385.2 2732206.1 368832.9 317251.6 3603521.3 2686078.1 3539228.5 1913745.8 6428857.9 6112544.2 647103.8 3755199.9 389304.2 1278649.9 1549500.6 389202.5 1252680.8 2447425.6 6330328.8 5201109.9 1191821.6 1959748.7 3481834.6 1357443.2 6860112.9 287564 287025.6 11386330.1 3215850.1 379338.4 2407093.4 3404813.2 3930787.3 1417468.2 743433.1 952260.1 1911605.6 7087826.7 5852538.7 326747.5 4073652.5 2920155.4 3750819.1 3136506.7 5942702.8 5017627.4 651973.9 3446058.2 331393.7 434708.7 3520126.7 3832801.4 1354499.8 0 911985.2 1889313.7 2598036.3 3272158.3 1356132.5 5733777.6 676854.8 3067473.3 1782896.9 2703502.3 2006531.3 2936487.4 3344000.5 5026464.6 2858944.3 2444134.4 2498663 0 5669017.2 3555615.7 257436.5 3614757.5 0 9344299 1533523.7 2173963.5 3626789.4 3684031.1 1940069.7 1312546.4 10527124.6 4500107.9 8298955.1 4211927.6 2939926 3481227.2 1664824.5 2845807.3 594066 5990209.6 1189875.2 1654214.8 1151003.9 96766.3 0 4778435.5 9486868.8 445205.6 643118.2 4294311.4 2340863.5 1859641.7 2113423.6 1935908.5 416928.3 4172136.5 2965377.9 1125949.2 3220974.6 4426107.7 2903902.3 8401861.3 5992643.2 486407.9 370060.1 5231882 356204.7 368996.1 1549021.2 591912.9 655000.6 1230908.1 325855.7 1174624.8 3451319 5179063.9 2152986.2 6090907.7 3514892.5 597613.3 897579.6 6977919.4 1807301.8 488284.6 6701267.1 336205.9 5646029.1 4331168.6 1079139.5 3356211.7 4433684.9 3169797.6 2905781.2 546036.9 4161769.2 1780711 301902.3 284798.8 1962163.8 1326239.3 1491100.7 4179644.2 5063364.7 6830923.5 5060866.4 358501.8 8174113 3027412 353013.6 1439213.9 2342881.9 346345.2 4198394.2 339776.2 8788847.1 5379810.3 1058141.8 1550054 4000557.3 316680.8 328159.7 8507143.6 1956382.9 2437442.9 3361502.6 4204949.6 9741332.3 1110882.2 1856172.5 3882685 1418277.1 2481209.3 3142244 1894929.5 2965800.2 3784805.3 3133476.8 3050359.4 2996523.7 3030981 2612961.6 6845751.8 325203.2 402326.1 3038831.8 3909912.8 323371.6 595304.2 1835122.4 1211837.1 8762490.8 3645177.7 9950089.7 1844353.6 2908969.5 1533360.1 5420478.6 5281672.9 5066032.8 2967334.7 1412457.4 3545000 1869389.6 2413611.7 4338591.5 10685014.2 3199593.8 5574324.9 504638.5 325538.1 562121.8 2645317.5 3072682.7 3000248.8 1336185.4 5708509 2143957 5509699.5 3260395.3 1093084.3 678216.1 1429405.5 4771827.3 2574511.7 1655026.8 671583.3 1335850.4 927829.3 1924538.9 395896.7 354149 2987783.1 3820106.7 202.1438_27.8 C03843;C03864;C03865;C04718;C06066;C11405;C11419;C16649;C16650;C16651;C17527;C19079;C19084;C20324;C20793 5-exo-Hydroxy-12-campholide;Ethyl (R)-3-hydroxyhexanoate;Ethyl (S)-3-hydroxyhexanoate;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;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;(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;3-Hydroxyoctanoate;3-Hydroxyoctanoic acid M+NH4;M+ACN+H;M+ACN+H;M+NH4;M+NH4;M+NH4;M+NH4;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+NH4;M+NH4;M+NH4;M+ACN+H Multiple NA;NA;NA;NA;NA;NA;NA;InChIKey=OASKNPCLIHUTTL-UHFFFAOYSA-N;InChIKey=ZIWBCJXKYKOLJK-UHFFFAOYSA-N;InChIKey=LLPFTSMZBSRZDV-UHFFFAOYSA-N;NA;NA;NA;NA;NA 202.1438 27.8 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 202.1802_133 479087.9 1266320.3 1203461.2 763476.3 1246873.4 519297.4 910597 725221.2 761584.8 1555807.3 713360 1664601.5 1024836.9 748268.1 569766.8 1111013 632249.9 1082748.1 759736.3 744198.6 1003587.7 546836.3 276669 1056942.4 749394.9 622541.8 1253746 1016307.2 417030.8 674235 680864.6 708974.3 437650.6 560340.4 846082.6 577940.3 354720.7 678815.9 1006778.4 953660.4 862016.8 853884.8 884335 484186.4 736300.2 765885.5 417283 721078.4 1123146.6 723093.4 1522766 455811.1 765581.1 1021904.3 1018421.5 1299748.5 1038654.7 610484 618386.8 673140.5 532234.4 916474.5 496477.2 656110.2 730231.6 543362.2 896493.1 536409.6 1476760.9 943958.8 586411.6 1203040.8 717594.2 621622.8 76798 763175.8 1402411.1 720955 1255818.9 533958.6 1153195.3 1448847.2 1123594.7 617555.2 528771.6 606081 1342515.4 1019994.3 1159301.7 1108963.9 919181 720180.1 922882 835704.9 818559.2 441636.9 695465.1 1081337 365615.1 633589.6 851131.3 1618298.4 877884.1 487187.7 1271134.5 1104721.5 774523.1 530116.9 317457 906289.3 628671.3 773771.8 596320.8 929710.5 662771.8 619667.2 541051.7 1420031 682956.9 687139.4 798069.2 1258619.8 605285 757584.7 980822.3 634805.7 406872.4 1077835.8 1379658 1184729 688250.6 841446.5 1441080.8 1094677.6 744877.4 1039552.1 520499.2 492875.3 807269 942115.5 762128.9 443277 1119642.2 848220.7 948252.7 666304.3 853379.1 395990.8 114589 1317513.9 188249 363380.7 753783.1 1186191.7 962281.7 734717.2 428374.2 808656 1081475.6 1168454.7 1002305.1 705925.7 477565 1429558.6 643155.8 1153475.7 724649.5 582079.2 985222.6 286939.1 789035.9 1042692.2 534630.7 875626.4 814158.3 594278.4 525115.5 696273.2 699740.9 843636.4 678539.5 1200532.6 616091.6 1227951 1072870.3 1384140.6 1014175.8 1518704.5 1173282.7 910851.7 782386.8 1088138.6 775000.2 1279516.2 378552.6 615847.4 1231947.4 1001800.3 588611.7 0 1170913.1 974291.2 1678640.3 508656.2 941312.3 1001268.8 496142.2 927617.8 654588.1 287626 722101.1 821979.8 928342.4 703491.5 605938 680322.9 489095.1 977272.2 642925.5 751546.5 1084801 742905.3 905943.7 434482.2 695881.4 1210582.4 879569.2 1251722 689638.1 1305781 1056624.1 1260349.3 709754.3 551144.6 313086.1 1304261.6 827736.5 943717.8 966069.3 1110294.7 571302.3 1034380.9 808308.3 323901.8 516147.8 1386770.3 673537.4 202.1802_133 C19325 11-Aminoundecanoic acid M+H Multiple NA 202.1802 133 3 202.1802_230.6 1596177.7 1539385.8 1765210.4 1912354.2 997222.3 1299011 1547247.1 1771735.9 1283860.1 1347491.7 848310.4 2032760.3 785658.6 1281910.2 1708700.4 1388848 1118342.8 1271385 1373951.6 1327377.3 844894.9 931773.4 1394442.7 1964814.7 844009 1391640.2 1830053.4 1851814.3 1216968.3 671231.6 1534331.2 910604.8 659559.2 1327851.5 2065175.1 730889.8 1507864.2 925620.3 1347083.8 212340.7 622027.4 1234761 945815 956897.5 1251603.8 1014499.9 1310681.9 1471272.9 1027302.2 1775012.5 1481952.8 1338608.3 1608845.4 2073910.6 1841692.8 914411.1 1453891 1418351.8 753429.2 1440968.1 1402053.6 1704260.5 1437315.1 896041.7 1297945.6 864314 672698.4 1615869 941810.6 1452352.5 1540051.2 1080867.7 1429234.7 533529.7 1779106.6 1579584.7 1414502.6 1044241.1 532141.5 1374418.8 1392552.7 1891444.7 765393.7 1550394.5 817896.6 1807936.6 963747.5 1537847.8 1986342.7 431621.5 902397.2 1533222.5 833550.2 653273.3 1237460.6 963895.2 1413455.8 1105624.6 1257842 1662290.7 2021473 1144206.3 1690807.2 1513918.1 593936.8 1336657.1 1204254.1 1170132.7 1385224.4 1214146.7 810319.1 1639661.8 1210251.8 1172657.1 1880819.4 1169486.1 1122949.4 1149456.3 580886.8 614028.6 616640.3 1607221.5 577677.2 2247398.3 1670985.1 1306830.6 1274130.4 1307317.6 1230838.2 1199677.5 1354913.2 1009326.9 744344.7 1770916.3 1220799.9 1638011.7 1472728.8 1401780.5 983702 1195006.8 561948.4 1412888.8 1628602.6 1439515.4 1335897 754058.8 1081030.4 1301867.9 2414889.1 1017502.9 1288565.7 1572410.9 1358719.4 1579198.1 804942.1 1278498.5 1273208.2 551694.6 1284377.9 893621.5 1119560.9 811540 1202599.2 812770.9 1180295.9 1099450.9 1273933.4 2262552.1 1380123.4 1786620.9 1812948.6 1956573.3 1450097.9 1176310.3 681276.1 1547100.2 892319.8 929276.4 865395.7 1219522.6 2102725.6 1385297.2 1037531 715577.2 663136.6 1404188.1 1144799.3 623070 1782265.3 1167593.9 2022816 1156547.8 938684.8 1419324.3 1332386.2 877632.5 1902237.4 1276027.8 1146255.2 2054433.4 2059755.4 1375690.2 1414322 1141251.2 1547563.2 681775.4 496423.3 1315228.1 808301.5 958253.1 1204989.5 1510055.9 1460657.9 1681631.2 990466.7 1382253.6 1325285.2 1295273.8 1251063.2 1139423.2 1464221 1357248.1 1880729.3 2203257.2 1983019.2 1562942 1213420.4 1654221.8 588826.5 1137140.7 1836649.7 1053034.4 681399.4 693206.3 1195342 1325976.2 1005186.8 1496107.4 1049123.9 524476.8 1131006.6 953007.6 1179682.2 1606671.9 1290131.1 1790261.3 1548688.3 202.1802_230.6 C19325 11-Aminoundecanoic acid M+H Multiple NA 202.1802 230.6 3 202.5093_294.2 2344407.7 1737903.9 1611201.7 939068.4 1231716.8 1903548.2 1306943.9 1425110 1529253.5 1483878.2 1340126.8 1509956.1 1619629.3 1303272.3 968387.9 1260975.2 1120764.1 1619693.5 884986.6 1844472.4 796965.9 1061482.6 913041.8 1095112.3 918833.1 668004 888053.7 1453165.7 1060570.4 955970.6 767522.5 766057.2 1415889.5 827834.3 871856.2 1398359.2 1265530.7 716583.4 1633921.4 921246.1 864100.6 1725405.8 824291.7 1714593.4 910907 1224073.1 1363543.2 992989.1 992139 1510865 1290032.1 1063191.3 1725659.7 1753791.8 1200118.2 892026.1 898507.1 1791778.9 1380096 787070.9 1629511.9 1063766.1 1443336.9 1402952.7 1255662.3 926776.8 910089 876045.5 1941719.9 1046590.7 2041139.8 1389254.6 1288062.5 1321928.4 1836679.5 1448550.4 1150069.2 699459.7 1467399.4 820285.9 870034.9 815388.9 1351894.6 1296585.5 1254761.5 1207381.3 1360735 408700.3 1138871.7 926413 1555504.3 1447999.4 1474865.1 821155.7 1483407.7 779787.1 1712101.4 1237508.8 1191661.6 725336.7 1098929.1 1246037.7 818149.7 1992520.9 1059238.2 1462701 451490.2 990350.8 1239869.1 1189336.3 757644.9 1484400.1 1468492.4 1178928.2 1506555.6 1075392 897431.8 743314.8 1888934 1296390.6 1367974.3 1443113.3 2182812 496690.6 1506637 1502653.3 1153325.7 995856.8 1574784.9 1015779.1 537151.3 1373400 1217027.9 1005494.8 1191829.3 1104862.3 1201402.2 1038834.7 1337909 1603420.8 1107532.6 1225879.8 1703484.4 1385789 1558797.6 1283463.1 1595878.2 1024132.2 0 1727326.1 1148345.8 873170.9 1834670 1038804.3 1817420.4 1160970.7 1493338.1 1285394.3 832165.1 1518271.8 1676919.3 964847.1 836427 773339.5 1457496.2 1320974.8 1440980.3 705243.6 1415076.5 1080592.8 1285373.1 1696169.9 1617461.4 0 0 1139386.3 1276124.7 1475234.6 734775.3 757680.1 832305.9 1467985.2 1008620.9 947400.9 0 0 1028310.4 1559000.6 1308092.7 1889613.4 0 971117.9 747350.3 1134675.4 635593.3 0 1484958.2 1291847.6 0 1210884.5 1321419.6 332202.3 0 1233713.4 1486834.7 1106573.1 0 1151252.9 1520856.2 1168001.7 1059937.8 937681.4 1988365.1 1193606 2002682.4 1295264.5 1097294.4 1457927.9 709751.4 858620.3 930345.8 750153.3 0 1575576.3 0 1883539.9 0 0 705509.6 788278.4 1186516.7 1379089.8 1111356.9 1214425.2 1617053.1 920193.5 1383095.2 1393471.8 1459239.5 1576351.3 552143.7 1011533.2 1090298.9 1150163.3 0 976717.1 1208245.3 202.5093_294.2 - - - - - 202.5093 294.2 4 202.8558_56.1 15572472.2 7701552.2 9110977.7 9225566.3 11657354 12974597.3 12913746.2 11999446.1 13161675.6 11691788.3 13875448.8 12538147.1 12542539.7 11853363.1 12325888.7 12068747.9 11625063.6 12368542.2 12891839.4 12745044.4 12748904.2 12781821 12529747.5 13518321.6 12952237.8 9664294.3 9571724.4 11119662.7 13694215.6 14405039.8 12596505.9 12761246.9 12385836.4 12155907.6 15213118.4 12405187.2 12858908.7 13090947.6 12557589.5 11777430.5 13479636.6 12325529.6 12917151.8 11506440.3 11986389.9 14223552.1 12186390.1 11284687.9 9395620.3 8716102.7 7733690.4 9829798.4 8437839.4 11188148 12378099.9 13147971.7 12161435.9 12334138.3 13845697.3 12393726.7 13485659.3 14704914 13675629.9 12203438.9 13359248 15213983.8 13152484 12332315 13887706.2 14139771.5 12815057.6 12452839.3 12097974.1 13328749.3 10873166.8 8093568.2 13021503.5 13271417.2 12224222.7 12968091.4 12744187.5 14062953.4 16481258 11543276.9 12685776.4 11540905.1 11564941.6 12518135.5 12337399.6 10893648.7 13405959.7 11616743.6 9880122.9 13245113.3 11771678.6 11769645.8 11718166.6 9360898.3 8911857.6 8507595.4 8403276.6 9570623.9 9408844.2 12652961.2 12759213.2 11601136.7 13261747.7 12108175 12824431 13592064.5 13508515 12209837.1 13324468.8 12263310.6 13154522.1 11200281.8 12275404.3 11610512.9 11882554.3 11690391.8 11685472.5 13032569.6 12020351.4 9038809.5 12625941 11597418.5 19531088.6 11638428 11881621.7 11808582.9 11623351.2 11512044.3 13405477.7 12667950.6 11381406.8 12180484.2 12040673.4 16397238.7 12102905.8 11798302 12029720.1 12034209.3 11872354.5 10804721.6 13150258.6 15024576.8 12199144.3 12470200.3 10706451.5 8171583.5 11930996.8 6081353.2 11283321.8 11481843.4 12137700.7 12245992.8 11263364.4 11271796.8 10207850.5 13257620.9 12085895.8 12053041.8 12413345.6 12330934 13793180.2 15811159.8 12668813.4 11725669.5 13584714.8 13198420.5 12910495 13476202.7 13627147.4 11157186.7 7281250.2 12916412.1 13310177.1 13238105.6 12970663.8 13465228.4 13193824.1 12934625.9 11780785.5 12112038.7 11605034 11790929.5 13156168.1 11510905.4 13070786.9 12106109.8 11834219.6 11779892.2 11630918.5 12546481.7 12523128.6 13340218.4 13021474.4 12518930.7 8289487.2 8704270.3 9173560.8 9174030.8 13003273.3 14687759.4 13724696.6 13561879.5 14041253.3 14211883.1 13059327.4 12558001.9 13493731.2 13422732.9 13011523 13336840.9 13328903.1 14029986.9 13116213.3 13188495.5 12068676 12279214.5 13024459 12959332.7 9925431.4 9749156.2 12899360.2 12488912.8 13155827.4 12768685.5 12182694.7 12211578.7 12366106 10205449.4 11399071.8 11759667.4 0 11821692.1 11897293.4 12509990.5 12023236.4 12553194.9 12677960.9 12580483.1 11980763.8 8498634.9 8614972.6 7581952.7 12321767.8 202.8558_56.1 - - - - - 202.8558 56.1 4 202.9179_52.5 6239523.7 0 0 0 0 0 0 0 0 1153026.6 0 0 560467.5 0 829648.4 0 0 0 837754.5 0 524967.5 0 0 0 0 2674434.1 0 0 0 0 0 0 1018613.6 0 0 0 555541.4 0 0 0 0 0 450904.8 0 2622403.6 0 0 0 0 0 0 0 2112967.2 4327827.8 0 0 0 3029028 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 739929.1 0 0 0 0 0 0 0 0 0 0 51703.8 0 0 0 2555945.9 0 0 2892941.7 0 0 0 0 0 832413.7 0 0 786961.1 0 0 0 1950013.8 0 0 0 762576.1 894675.9 0 0 0 365232 0 0 0 0 0 0 0 728303 0 607774 958992.7 0 6648794.5 0 1110081.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 801413.3 0 0 0 0 0 0 707954.5 0 0 0 0 0 574686.5 2305409.5 0 0 0 485972.5 0 0 0 0 0 0 802343 349658.1 0 0 5447937.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1703464.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137918.4 0 3568522.2 0 0 0 0 3416918.1 517181.6 736190.9 0 0 304322.1 0 0 1537897.2 0 660749.1 0 0 0 0 0 2711318.7 0 3609014.3 202.9179_52.5 C06594;C14408 124-Trichlorobenzene;Trichlorobenzene A;123-Trichlorobenzene M+Na;M+Na Multiple NA;NA 202.9179 52.5 4;4 202.9282_53.4 0 10088201.6 0 0 1727500.2 1116031.6 1358259.4 0 0 0 0 0 2125363.7 0 1059749.9 0 0 2960993.3 0 0 992910.9 0 0 1269464.9 0 6208837.8 2639898.5 0 0 3614003.4 0 0 0 0 0 0 0 0 0 0 1767055.6 0 3036392.3 1343376 0 2008524 984416.4 0 0 0 0 0 0 0 0 0 1119456.6 3452480.7 0 2123809.8 5174985 0 0 0 0 0 1834740.1 0 4134024.6 3110317.3 0 4917114.1 0 4814862.9 0 0 0 1279535.2 4508608.8 0 0 0 0 278757.7 522767.2 395444.2 11788 5230782.3 4355880.7 4480916.3 0 1316743.6 0 0 0 787997.5 0 0 4713730.1 5822488.9 5330693.9 3902704.9 0 0 1573466.9 1259789.5 0 11604225.4 0 0 0 5624541.3 0 3771211.3 1836713.5 1338840.8 949758 1116708.7 0 0 821923.1 1353028.2 1161570.3 0 0 1646851.4 0 2101385.7 793851.8 0 1978195.6 2034740.3 1662772.7 1207000.3 1047010.2 0 1314463.1 0 0 0 1455613.3 2233800.6 0 2969124.9 1835117.4 1659574.2 0 0 0 4016972.3 0 1510559.4 0 0 5308897.2 1176087 485456.3 0 0 826098.7 2903449.9 0 4238642 0 0 697519.2 5304274.5 3138611.6 1726999.3 1450349.5 957146.9 526047.3 0 0 523280 0 696742.1 0 0 2159434.6 711090.8 3290554.6 1727999 0 0 0 0 0 0 925679 4931926.6 1499195.5 0 0 7562658.8 0 0 0 8314382.3 5624714.5 0 4085333.5 842334 820428.7 0 537282 0 1009309.7 554795.5 1635240.9 1071505.1 0 972788.6 5764756.3 1897570.6 0 0 0 516087.6 0 0 5195718.8 0 8433850 492547.6 4311791.8 3377339.5 0 0 3585322.8 556770.2 1854419.7 0 544396.1 0 0 0 0 0 0 0 2497338.2 0 0 4870575.5 5409439.1 1100193.3 202.9282_53.4 - - - - - 202.9282 53.4 4 202.9506_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 568287.2 0 0 0 386204.9 0 0 0 0 0 0 0 0 0 294296.8 957879 0 0 0 0 0 0 0 0 0 0 0 0 800627.8 0 0 0 0 0 0 0 0 0 0 0 581520.4 651268.1 0 0 0 563122.7 1086057.9 0 0 281989.4 0 0 0 383856.9 0 0 0 0 0 0 0 0 0 0 0 1137641.3 0 0 0 813985.4 0 0 0 1248969.1 75627.6 0 458183.9 0 1100672.4 0 0 0 0 0 892499.8 0 585992.7 0 1118956.7 1138779.8 813561 691392.2 1210010.5 0 0 644297.8 0 247592 0 1164612.2 0 0 0 339325.3 0 0 0 0 0 130296.3 0 894900.7 0 1464885.2 1375665.5 0 976751.5 0 1094098.8 0 0 0 0 1049290.1 1144032.6 829325.7 645343.1 0 1038047.9 0 0 0 0 0 0 0 0 452215.5 0 1200840.5 209735.1 0 1438255.3 0 0 1273947.1 0 1057025.2 837651.6 0 1359195.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374502.5 0 0 0 474364 0 1238769.8 0 817444.4 0 1259381.4 0 794750.1 0 0 0 1106763.2 953555.5 0 710449.3 0 0 0 1454389.1 1584353.6 1277484.6 1082435.4 858021 195409.9 1214759.5 1267270.4 0 0 0 0 0 914549 0 1618932.3 202.9506_244 - - - - - 202.9506 244 4 202.989_292.3 1305600.1 4445425.2 5480714.6 2837905.5 2356627.9 1788509.4 2080972.3 1896275.9 0 1857692.3 1772959.8 2090134.6 1948655.8 1651670.8 2146739.8 0 2542141.1 2036448 2541402.9 2094553.8 2348820.7 2243914.5 0 1891911.5 1932556.3 6706757.7 4788794.8 2426984 1585949.6 2342893.9 1889514.1 2329925.3 2310888.6 2630208.2 0 0 2377574.6 2846628.1 1741303.6 2225637.1 2361262.5 2353377.4 2460486.2 1643098.8 2245847.6 2380538.2 2722163.9 2660050.8 5591854.1 3290704.3 4618483.5 2125053.4 3497514.6 3268771.3 1750612.9 2187381.9 0 2540338.6 0 2513283.4 2837607.8 2528920.9 0 2234319.7 0 2677335.2 2955360.5 0 877369.9 2243058.2 1984612 3201541.5 2426165.4 1733797.8 3818154.1 2259555.4 0 2099538.4 3015358.7 0 3012118.5 2635217.9 3608717.7 2752690.2 1684401.8 2988789.9 2276969.1 629382.4 2794422.8 2099515.8 0 2748002.2 0 1762684 3410263.4 0 2562995.8 6868427.7 4341867.8 2585318.2 1565600.4 600475.6 0 0 2913067.3 2503235.5 3036288.3 2165347.6 2897416 0 1509396 1081657.9 1964964.6 3232555.2 2483947.2 3403155.8 2286981 2791401.8 2523520.3 1977575.1 2996669.6 2199330.9 1672416.2 7082874.8 3779765.9 2677305.6 2459166.6 3463929.7 2662099.9 1471365.5 2139369.9 3545628.6 3004478.8 2567494.7 3400282.9 2947282.5 2370525.9 3040009.2 0 2565094.7 1869943.7 3324803.9 0 1647275.3 3036157.4 1662871.9 4256420.6 3623666.4 3429325.7 4136029.3 2126760.2 2651188.4 3229670.4 2174038.2 1597780.3 1738392.7 1849452.3 2445019 1461173.2 2998841.7 2643981.9 2776187.5 1986905.7 2235940.8 0 3328334.4 2850106.9 3022278.7 1630194.8 3030240.8 1757300.2 2006238.1 2004608.3 4906875.3 4966645.2 3580601.6 2837278 0 2611862.3 2650632.6 2904953.4 2925791 2190711.4 0 2248978.8 695259.4 2704478.3 2245460.1 2459191.4 929364.7 1532933.2 2302570.7 3160070.7 0 2800403.2 2221917.9 6391708.3 3445900.6 4699442.6 4100953.6 2661355 3529076.2 1699394.9 2504314.1 2575304.6 1554337.5 2475885.3 3340670.2 3215617.4 3046591.6 0 1474855.5 2604115.4 789450.2 2812094.8 0 2062292.9 2516869.3 2196829.1 2026940.2 2925983.7 2145300.7 4254935.2 3115857.6 2134463.9 500716.9 2585530.5 3254414.7 1958195.5 1572556.3 1595501 2320105.2 3000352.8 1836419.4 2210153.3 0 3138418.9 2940907.8 3565875.6 2627303.5 0 1977413.2 0 4276320.7 5721196.4 5730561 1918422.3 202.989_292.3 C07647;C14194;C14196;C16559;C18819 Phosphoramide mustard;Phosphamide mustard;3355-Tetrachloro-44-biphenyldiol;2356-Tetrachloro-44-biphenyldiol;Isophosphamide mustard;Cloxyfonac-sodium M+H-H2O;M+2ACN+2H;M+2ACN+2H;M+H-H2O;M+H-2H2O Multiple InChIKey=RJXQSIKBGKVNRT-UHFFFAOYNA-N;NA;NA;InChIKey=BKCJZNIZRWYHBN-UHFFFAOYNA-N;NA 202.989 292.3 4;4;4;4;4 202.9989_57.7 0 1399216.5 0 0 968543.5 0 0 3230232.7 0 0 1059755.3 1668018.9 702475.2 1148176.6 1761544.8 1027814.2 680866.6 584209.7 0 0 229964.8 1308135.4 3413613.5 1416033.5 0 0 0 0 0 0 704693.5 232573.9 0 1144064.3 0 0 0 0 0 0 0 0 594742.8 0 0 1339829.4 1078554.3 0 0 0 0 0 0 0 0 0 0 937631.7 0 1371642.8 502969.6 0 0 1465883.6 0 970104.7 0 0 0 0 0 0 0 0 0 0 0 3716746.1 0 0 764739.7 1651790.1 0 1420941.8 832893.1 0 0 851341.7 294159.7 0 1584898.6 0 0 0 591033.9 2251398.6 0 0 0 0 0 0 0 0 1164269.2 0 0 3788103.7 0 0 2876745.3 1732907.5 0 0 0 821866.3 0 1402230.1 0 732147.6 1241093 0 750772.3 0 0 0 398589 0 1202116 0 1467291.5 0 706448.3 879802.4 0 1017983.6 0 0 0 959813.3 0 656364.7 0 0 1049552 2700330.8 0 0 0 0 0 0 0 0 1776984.7 0 1394742.5 0 0 0 434733.2 847023.8 1294638.2 0 0 1018146.5 0 685351.6 1377907.4 1965958.6 0 1394960.2 0 0 0 0 0 0 1061846.1 502774.2 670058 1070578 0 0 0 0 1845345.6 0 0 0 0 0 0 0 0 965678.1 0 0 0 0 0 0 0 1606573.1 0 0 1938079.8 1553715.5 1458947.7 0 0 1642825.3 0 0 685027.7 3788151.5 0 1260778 0 0 0 0 0 0 0 706814.8 0 1316499.9 1120729.4 0 0 0 475173.6 0 765582.7 0 0 0 0 0 0 0 0 0 0 0 0 202.9989_57.7 C02236 4-Sulfobenzoate;4-Sulfobenzoic acid M+H Unique NA 202.9989 57.7 3 203.007_111.6 5734141.1 9039897.1 6561301.9 0 7402727.1 0 0 0 0 6033096.1 0 6208223.6 5849272 7267355.5 5991519.5 0 11374696.7 5227678.8 0 5481807.9 7910206.4 8791692.8 0 0 9867753 10337644.5 9081576.2 0 0 7810312.7 0 0 6510453.8 5783922.4 0 0 7742744.6 5829437.9 0 9366671.5 0 6202376.4 7796159.6 6012279.2 0 7017635.1 5383168.2 10491460 0 0 9217525.6 16326961.6 126856550.1 135005680.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23604688.4 50904827.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 973113.4 13386251.9 15918968.7 3743146.7 3624955.7 0 0 0 0 859706.8 545405.7 0 0 0 0 0 443475 0 0 0 55278.2 0 0 475857.5 0 446529 1073433.3 123641.2 0 0 0 0 422823.6 0 53294.5 0 270272.6 0 2302.1 0 0 705731.4 0 0 0 263792.6 0 0 41030017.3 70008532.8 173524570.4 78061334.2 0 0 0 124318.6 0 40269.4 0 1271402.4 2386749.2 2061105.6 529875.1 0 0 2146468.8 0 0 0 0 0 0 0 605194.8 77489.5 147528935.9 0 0 0 0 0 1411904.7 2583731.8 0 1487663.7 0 4257548.9 0 0 0 1610527.4 1206036.6 843653.8 0 0 0 0 0 0 1112506.8 9140477.5 20572993 11846395.4 12513204 0 3040819.7 0 0 0 2529747.8 2480464.3 0 2739539.6 0 0 0 2586238.5 0 1729722.3 0 3003204.8 2433856.3 2285911.5 2155181 38056565.3 60673841.4 2375120 2056704.8 0 838347 3881513.8 2327840.2 3627367.3 1292957.3 2918673.3 733421.2 0 0 0 1744381 0 3855774.5 0 3658800.3 0 0 3651210.8 3229296.3 3863550.3 203.007_111.6 C00015;C02617;C14783 UDP;Uridine 5-diphosphate;14-Naphthoquinone;14-Naphthalenedione;12-Naphthoquinone;12-Naphthalenedione M+2H;M+2Na-H;M+2Na-H Multiple InChIKey=XCCTYIAWTASOJW-XVFCMESISA-N;NA;NA 203.007 111.6 4;4;4 203.0079_31.2 2833159.7 1088366.3 0 0 5989050.6 2234913.4 1196254 1964973.2 0 1913593.3 0 4015676.8 1311779.7 4255203.5 3242476.5 0 1874039.8 1978549.7 0 3939227.9 2892935.6 2370711.8 2177781 0 11288145.7 0 484843.2 0 2638129.4 13814914.3 1755252.3 1417603.8 1863781.8 2742663.3 0 0 3646827.5 3113013.5 2022781.3 7018472.1 4226546.5 1575295.9 4211893.5 2853417.8 2113232.3 4323856 1515299.3 2203561.3 0 0 2982764 0 0 1061066.3 4514167 3075547 3547294.2 3581406.3 0 1565341.2 4976393.2 3598826.7 3294366.6 2575450.4 2543744.9 3410177.4 2042264.8 2534932.7 2966875.4 4880145 2254154.9 11417099.5 2713533 2742719.9 802265.7 918516.1 16944735.4 5818560.9 4018930.2 4061095.2 2491486.9 3490524 0 2071191.4 2795997.4 2386689.1 3604154.5 1669638 2576553.3 0 2588067.4 1825739.2 2311145.2 3542636.3 2378275.1 1493814 2066465.3 0 0 1236460 0 10307255 0 0 5953838.1 0 1405425.7 940393.5 8578134.1 2368167.6 3364455.1 906746.1 2863644.9 3519147.8 1332006 4500393.6 2803409.5 3709834.4 4274031.8 3175431.3 3528439.5 4315494.4 858746.8 0 4866090 3949860.9 0 5731208.1 5840449.9 768794.4 1651644.7 0 4688122.2 1639666.6 8061769.1 3976732.1 1551056 0 2307926.6 5028271.4 3467652.1 5174467.7 0 4272291.5 660225.5 4602499.5 1419495.2 0 898039.9 919258.8 0 0 0 1392609.8 0 2374230 1308885.5 1573912.9 543399.5 4068173.1 6212466.9 1930511.7 4619506.2 8843951.8 2340087.9 0 7108726 2004872.4 10408560.2 3029916.6 3857372.4 1014517.7 10378426.2 991257 0 0 5043977 6077279 6969757.9 4318381.2 1151472.8 1366429.8 4496601.9 2439756 1649913.7 1608274.9 1562374.9 2076623.3 5677115.8 6117704.7 8480712.3 2163192.2 1752770.6 4342925.8 3583974.4 3506472.4 0 322735.3 1994411.8 813379.2 156515.6 694789.4 3106824.1 3612158.4 2987561.4 778067.5 1171057.5 1881603.3 2334780.5 2079238.9 9860959.4 0 0 2104777 1281769.6 2515042.4 4635028.9 2349482.2 3630380 3821175.7 4718205.4 2652516.6 932507.9 360918 7789035.6 1966244.8 0 1484735.9 1642376.4 1789363.8 6845978.5 2678575.8 4470139.9 9220461.1 11192682.3 3199874.3 3457534.9 6245504.6 0 4800288.9 0 2170844.5 1568384.6 0 69103.4 2752725.3 3261514.7 203.0079_31.2 C00015;C02617;C14783 UDP;Uridine 5-diphosphate;14-Naphthoquinone;14-Naphthalenedione;12-Naphthoquinone;12-Naphthalenedione M+2H;M+2Na-H;M+2Na-H Multiple InChIKey=XCCTYIAWTASOJW-XVFCMESISA-N;NA;NA 203.0079 31.2 4;4;4 203.0218_27.4 2087361.7 441029 0 0 471972.3 550656.8 0 386432.5 442775.1 436797.5 1218466.8 2360624.4 383335.6 1551150.2 1855416.5 0 994554.5 0 0 1216374.7 394700.1 358927.3 0 330361.6 381305.8 396117.9 378322.2 0 0 8515088.6 0 0 0 1184674.2 551610.7 0 1337036.6 0 675526 350122.7 0 3524757.7 1431510.4 879218.2 817645.7 0 329530.5 0 0 0 0 0 60115.1 26585.7 3432670.2 0 0 845337.6 0 44951.2 1489488.4 1467847.7 78158.8 37058.7 4620414.5 62220.2 18775.1 2826191.4 530603.9 4257535.8 469260.6 0 0 25859.4 0 0 0 4232592.5 0 0 0 0 0 0 0 0 2012341.9 0 734334.8 0 51520.8 0 0 0 0 0 144329.5 0 0 0 0 0 0 0 0 0 0 0 1642379.9 0 0 0 0 0 3248673.4 0 593683 3000931.4 1135204.3 0 0 0 0 0 0 1409548.7 711396.3 0 0 747509.5 0 0 2631308.4 0 0 2360434.4 0 59733.3 478355 0 0 0 0 0 0 2307930.3 29871.5 0 0 0 299129.2 0 0 0 296168.3 0 298158.8 0 295702.7 5514935.5 0 0 1413821.2 0 0 1162063.6 3030645.6 0 0 918401.7 0 780082.2 5177146.2 0 0 0 0 0 3807979 272482.9 0 0 0 1325082.6 0 0 316621.7 0 0 0 0 0 0 0 0 0 0 330672.7 298086.1 128283.1 0 0 0 1115213.4 0 0 0 0 0 0 0 0 173761 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111196.4 4226429.7 0 0 0 0 0 0 0 0 0 0 0 0 203.0218_27.4 C04666;C07268;C18871 D-erythro-1-(Imidazol-4-yl)glycerol 3-phosphate;D-erythro-Imidazole-glycerol 3-phosphate;D-erythro-Imidazole-glycerol phosphate;Nitrofurantoin;Glutathioselenol;GSSeH M+H-2H2O;M+H-2H2O;M+H+NH4 Multiple InChIKey=HFYBTHCYPKEDQQ-RITPCOANSA-N;NA;NA 203.0218 27.4 4;4;4 203.0339_272.7 2684796.4 1117518.6 0 0 1086509.7 1175355.2 866385.8 1012068 0 504640.1 1933445.7 491655.9 1200700.1 1201969.7 1258170.1 458858 851092.2 1513131.7 596198.2 1346402.9 1993813.3 1932453 872115.7 702708.5 1770317.5 901084.6 781921.3 0 606135.5 1542695.8 1496764 1084337.5 2050028.7 1781816.3 0 0 1168003.4 1759220.7 0 1224159.1 0 1108769.5 1222741.9 0 635196 972015.4 645531.7 375482.9 0 0 0 1182396.7 1606095.5 717534.2 0 853543.5 0 1335778 0 1581022 1078495.5 666855.1 0 2188235.3 0 0 1385415.4 0 1559294.8 1228856.5 936342.7 1774136 0 2257216.3 603585.9 1558828.5 0 1111177.6 133666.5 0 776737.5 0 0 1271708.8 755724.5 0 479976.5 887488.8 1763198.4 1432418.5 0 1059629.9 0 1676709.2 1225477.8 976163.9 1050548 0 547192.3 372658.2 1381248.3 753706.3 0 0 1697417.4 0 0 1012495.4 0 0 594588 1264424.4 1259747.4 1126608.9 0 2174168 1553441.1 294789.9 1033178.7 316799.4 1871707.5 1388172 703807.7 0 0 604052.5 755085.4 1021352.1 814624.7 498801.4 1628398.4 0 0 1553056.7 1657004.6 807692.2 884236 1354002.8 0 671782.9 0 2312980.7 0 1577053 1794212.1 1268173.5 762727.7 0 734662.8 1710456.2 0 1374398.2 0 1254233.3 1479279.2 1497862.1 1557227.2 0 267551.5 0 947001.5 1086353.3 0 0 0 0 879657.3 2345050.6 917361.7 1139765.3 635987.3 0 0 1169502.8 0 0 988962.1 0 0 2243069.5 1111709.6 0 925672.4 0 810671.8 0 1880683.2 451348.6 1025014 0 782718.4 238901.4 734633.3 0 0 1153116.5 0 0 913128.4 1740882.1 0 830831 0 805209.7 0 0 0 878497.1 1589913.1 0 477346.1 0 0 0 1284295.7 0 463226.2 432661.6 1249697.6 0 0 1218842.7 0 955005.1 2028164.1 1861374.6 0 1199787.5 1735663.7 632290.5 652798.9 1512794.9 1690167.4 625773.5 997712.5 0 0 670785 960375.9 0 0 1189712.9 0 0 613518.2 551126.3 1998188 203.0339_272.7 C00758;C00841;C18084;C18085 Bergaptol;5-Hydroxypsoralen;5-Hydroxyfuranocoumarin;Xanthotoxol;8-Hydroxypsoralen;8-Hydroxyfuranocoumarin;Isobergaptol;6-Hydroxyangelicin;Heratomol M+H;M+H;M+H;M+H Multiple InChIKey=GIJHDGJRTUSBJR-UHFFFAOYSA-N;InChIKey=JWVYQQGERKEAHW-UHFFFAOYSA-N;NA;NA 203.0339 272.7 3;3;3;3 203.0346_45.1 2494480.6 1048801.7 0 0 2451455.3 6137954.3 3363446.4 5824739.4 0 9238867.1 9884904.1 7718396.8 5877142.5 8507237.7 3553598.7 1268356.1 4346441.7 5662009.2 11044547.8 4965284.6 3905511.7 10562095.6 0 2953423.8 2759560.4 908826.3 692368.9 0 5708164.3 5270982 2698743.5 3109753.6 2589377.3 7405305.8 0 0 4548632 8363965.3 0 5086951.5 0 3969261.9 5056242.2 0 5176826 5624115.4 4886966 4741329.1 0 0 0 0 0 0 0 3071299.1 0 7863204.2 0 5157911.8 4332349.7 12164816.8 0 11678258.3 0 3382495.4 3012296 0 3491621.4 2210886.1 6125053.7 7517793 0 4020274.5 1366571.8 0 0 6906250.7 3378835.8 0 5324783.6 5345968.8 0 1873479.2 5229296.9 0 0 8655967.7 4368032.3 4043505.3 0 4731510.3 0 6451809.1 3207453.4 5358060.5 7205754 0 1572346.6 0 1022359 2829980.5 0 0 6897012.8 0 0 4886689.3 0 0 867415.4 6113733.3 4019031 2830855.4 0 5211634.5 6654298 7069178.4 1167561.2 5725916.9 7786113.9 6567697.7 3708709.9 0 0 7342880 369791.9 3749483.3 4000222 3814399.7 5935872.1 0 0 6974046.1 4738907.5 3275792.5 5282296 791110.6 0 0 0 6712436.4 0 4150336.6 11536244.2 8122125.5 0 0 0 46672.8 0 424.1 0 5167821.5 4823897.2 5759972.7 978241.9 4184271.9 5038497.1 0 4022525.1 4434883.2 0 0 0 11144764.6 5525493.6 4465683.5 4526556.7 5853690.6 9463005.1 966974.7 0 0 0 0 4782811.7 0 0 4945906.3 4992894 0 5158625.6 0 6166570.5 0 7699830.7 5856719.4 0 0 4783127.2 6144776.1 7042379.7 0 0 0 0 0 379378.4 0 0 2356479.6 0 4539961.5 0 5772320.3 0 5216984.4 3975684 0 0 0 0 0 10776924.5 2945609 6910250.4 2492504.9 5110029.6 0 0 7736109.4 0 2735676.8 4503936.4 6592884.3 0 5487432.6 3320481.2 0 6027647.4 3911093.1 7283935 8618455.5 0 0 0 3940757.6 5152879.8 0 0 5843925.2 0 0 1518567.2 4523858 7028530.8 203.0346_45.1 C00758;C00841;C18084;C18085 Bergaptol;5-Hydroxypsoralen;5-Hydroxyfuranocoumarin;Xanthotoxol;8-Hydroxypsoralen;8-Hydroxyfuranocoumarin;Isobergaptol;6-Hydroxyangelicin;Heratomol M+H;M+H;M+H;M+H Multiple InChIKey=GIJHDGJRTUSBJR-UHFFFAOYSA-N;InChIKey=JWVYQQGERKEAHW-UHFFFAOYSA-N;NA;NA 203.0346 45.1 3;3;3;3 203.0526_59.9 249674426.6 24918184.5 179225640.2 198917821.2 513974592.4 498619049.4 719332115.3 620125840.5 499941927.2 400781728.6 799635244.8 659513761.2 506189762.2 583118157.4 704829933.5 632773100.8 541646108.2 458735073.2 414768244.2 469696836.3 412577207 671862102.3 732991151.8 716079456.5 440502601.2 214941284.2 204822640.3 556391311.5 580526140.3 501358088.6 508425183.3 551387132.4 415722403.3 574624634.9 573269435.1 629106418.4 405135267.1 485928199.8 726162190.3 412127508.7 345202303.6 448989011.6 421594145.4 513557358.5 490179833.1 748133488.7 349592947.8 330996160.3 207233823.5 188800120.7 25740595.7 57715113.7 256315554.2 258646512.1 441812067.3 462292111.5 527928187.3 395691041.4 816792707.7 691815897.1 489353173.8 768396405.2 663569293.1 684021019.9 751503073 581653307.9 449004276.3 679849958 501685859.7 480774638.7 465110367.5 397269729.6 391871989.1 435235965.3 246915157.8 243309829 544953880.9 691266283 473052490.1 503278506.3 459964661.3 862242748.9 524845774.8 578340375.8 650363674.6 569290444.9 338372656.8 577738080.1 446078806.1 444506882.7 769984272.2 410256687.7 274111338.5 590494489.6 398647744.9 606623695.7 350110638 179388496.3 185739277.5 45198022 27318301 176503287.2 190031943.2 804934060.9 439151635.3 613700112.7 480504339.6 312599956.8 495440977.7 560930336.3 754402703.6 759444987.9 548766820.3 560139443.8 500302280 419719314.4 444193043.7 649517773.4 556824659 368333401.2 644625013.1 538602770 439628009.4 184381192 417484013.4 353732269.3 375103420 606746416.1 642869650.6 629368183.5 594897637.6 341357938.4 440714466 443945597 366579594.6 717118582.3 699009043.8 365900038.6 550399166.1 558801798.5 623026882.8 355940375.5 606412317.7 527535795.8 468939643.9 909137342.4 294581384 279344721 46023858.2 48834857.7 339943823.4 96379422 651712462.1 613006708 603118734.4 629490024.4 441555732.2 722435007.1 321309129.4 469951066.7 453218519.8 426965627.7 549278658.6 411007674.7 474476844.8 512744386.5 356987039.3 380616631.9 734167457.4 794738901.9 662934811.5 568028142.1 616645019.8 272310878.6 126148431.2 617996675.1 434194486.7 762987403.6 428546954.3 544084573.6 513153353.9 445953290.2 549627518 450718746 532145871.2 420435691.9 758267410.3 385876337.9 691356097 361542961.5 377536242.8 596128470.5 312264655.8 399085749.7 469353108.5 672213421 268625193.4 157927006.8 36002848.3 84079644.2 205820234.8 214517656 472250738.5 820909632 682590907.5 693394733.8 733121563.5 732217173.6 719735835.5 406099037.5 471754966.9 671308069.6 412942083.1 675612343.4 479438246 747708433 514917036.8 638439461.7 378580425 526042299.6 416353661.8 511656630.5 229413589.1 220030104.3 503620687.6 508936166 678952962.9 688021880.8 631787742.9 458200186.1 455431214.5 232600417.5 448804281.3 463100075.5 334342504.9 354429038.9 422346829.9 709109753.2 409707686 420029383.9 569952044.5 457245778.6 483322488.9 179070275 184500796 77986985.1 356651100 203.0526_59.9 C00795;C00795 Glucobrassicanapin;4-Pentenyl glucosinolate;Flufenacet M+H+NH4;M+ACN+2H Multiple InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N;InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N 203.0526 59.9 1;1 203.1066_18 0 105250.5 139980.5 0 147824.3 0 244670.2 0 0 0 5960894.1 0 173989.4 0 315490.9 135512.6 180835.7 0 537002 142699.6 0 186521.7 0 2762081.2 0 115394 154490.3 0 210619.7 7527397.6 0 0 2180521.1 231171.7 0 1900929.8 2601949.2 235738.6 224883 169466.1 0 196629.6 127191.3 0 528349.1 175703.3 203384.4 0 0 0 204587.4 0 141024.9 106992.2 0 0 489234.1 517689.7 0 516348.5 445702.4 2792585.8 322384 325537.2 0 392484.3 0 0 0 399786 420323 0 0 0 0 0 0 794413.3 361576 0 1747154.1 0 0 342293.7 0 0 0 344642.6 0 511507.9 0 2490647.9 0 0 0 448611.4 0 0 0 0 146975.9 0 65836.2 0 0 217845.8 0 211576 56477.8 245176.4 269233.1 182262 331230.8 168183.9 4354726.7 308210.4 2731911.5 1451026.2 0 0 200112.4 8048088.5 0 8420.1 0 0 187959.3 192079.7 2670081.1 164558 219795.7 0 228446 280982.9 0 289815.2 0 388226.1 0 169684 318234.9 286660.2 0 0 0 440384.3 0 0 0 0 0 63142.8 66747.5 3053361.5 302621.1 97545.2 0 192727.1 2948.9 61652 98252.8 96802.5 2049117.4 128387.7 6191898.8 123723.7 0 188665.1 4170873.9 123318.1 183955.7 171108.8 78581 0 181638.3 5832144.2 3797368.9 0 163855.9 172124.8 459168.9 0 0 0 176290 0 280734.3 172539.1 0 0 122199.9 122828.6 186596.7 0 21882.5 0 0 106403.6 0 240681.9 0 133851.6 0 280146.9 0 0 0 231933.5 278785.7 5778778.9 321885.4 213502 0 0 388725.2 341688.1 275002.2 0 380310 222221.5 0 248390.3 161836.2 252398.3 414567 0 4997043.4 478364.7 277252.2 211495.9 0 122770.6 360285.5 0 412331.4 0 0 305938.8 7260122.8 0 0 253272.7 0 263985.4 233152.3 361614.2 267712.6 203.1066_18 C08992 Tremetone M+H Unique NA 203.1066 18 3 203.114_61.7 8516100.5 0 2845467.4 0 7794003.6 4287431.5 3591495.7 4606476.6 4087700.5 3942049.5 4000632 4788946.4 5858873.8 4198407.4 4294025.3 4308896.6 3958573.4 3444553.5 3154693.8 4411652 4120155 3936690 4312437.2 3782341.4 5551199.4 2583867.9 3262752.1 4779793.5 3887346.2 2675535.8 4397260.3 4229583.8 3753631 4041508.5 0 4709081.3 3687312.8 4395504.5 3893530.8 5352988.5 5832813.5 3479206 4332460.3 8302683.1 8297761.2 6961683.2 8658899.5 8718738.5 2732227.6 2514122.9 2499641.4 0 1436381.7 1310776.7 5658529.3 5396055 5873287.8 5652862.7 0 6140567.4 1869289.5 4296270.8 4918888.4 5724673 5799934.6 2742928 4382550.5 5910428.9 5751529.4 4799972.5 4500857.2 4946747.5 5929283.7 4994391.8 1606488.5 855192.1 6369210.9 5857310.4 5384463.8 5390757 4416801.7 5385641.9 4375040.6 6087074.4 6335432.6 5754384.5 4928556.4 6494307.8 6046518.4 4660508.9 3788791 5431106.7 4256340.9 3550602.6 5482786.1 5832127.3 5396706.2 1304253.7 1187264.6 0 0 1471050.6 1546891 0 4693530.6 5227003.5 4573020.1 5203207.7 3964919.6 4178609.6 3937160.6 5133541.5 4476523.1 5684807.5 3541090.6 6262546.8 4715020.8 4485824.7 4419289.9 4559679.3 5528833.8 4898084.1 4911017.9 1610113.2 5129988.3 4966767 5591180 5448399.7 5095447.6 5063367.7 4688779.9 4320825.9 5324372.5 4763521.4 5479787.7 4246403.7 4871569.7 0 4173783.3 10302741.5 7043442.7 4728791.5 8859788.8 7388342.1 5339241.7 3319911.5 1728704.1 1679388.1 0 0 2261390.6 685823.5 2907672.3 4303750.1 4381324.3 1769858.3 5496077.2 5290783.3 7014249.8 5145535.2 4672854 6157224 5992801.6 5425240 2566244.2 4006936.4 6398026 6032897.9 2623428.9 5359035.5 6292786.1 4956299.2 5138331.1 1714495.8 897888.2 5789540.6 5920862.6 4393396.5 4592793.6 4521699.4 5241281.6 5862229.4 4790713.1 5787912.1 5719646.9 5533413.4 4856139.7 5222942.9 6078088.4 5400432 5202531.2 6265776.9 6791591.1 3826405.3 3194265.7 5017578.2 0 911630.7 0 0 1599620.4 2122231.8 3773769.8 2638369.7 4976088.1 4958010.8 3853186.4 4786454.4 5440105.9 6138280.9 3954489.5 5122183.3 3124553 5240523.2 5760833.6 4965152 5798321 5209536.5 6307745.9 5299703.5 5137004.2 4815432.5 1982650.9 2004042.8 6827513.9 7012230.1 4846157.1 5665891.5 6894331.2 5969018.8 5137361.7 3457641.1 5858999.6 6192144.2 879923.1 5854170 5676347.2 4863259.2 4791969.7 7645391.4 4021873.7 2978747.3 5595810.5 1538431.3 1503553.8 0 5602112.8 203.114_61.7 C18509 Dinotefuran M+H Unique NA 203.114 61.7 3 203.122_53.4 1481693.2 0 0 0 785248.9 0 1801343 832646.2 0 0 0 0 1001351.7 202411.7 0 0 1435483.8 661326.6 0 0 0 0 0 0 0 0 0 0 0 0 3208322 3135925.3 0 0 0 0 0 0 0 622576.8 0 0 0 0 0 0 0 367029.2 0 0 0 0 0 0 0 850510.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 936661.8 929105.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1236068.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 443372.9 0 813355.7 0 0 0 0 0 0 0 1772109.1 0 0 0 0 0 0 0 0 0 0 0 0 0 487830 0 0 0 0 0 1304049.8 0 0 0 0 0 0 0 0 0 0 0 743943.4 0 0 0 0 804850.3 608545.7 0 0 0 0 0 0 0 0 3166393.9 0 2898513.3 0 0 0 0 0 0 0 0 0 360161 0 0 1219156.9 0 984500.2 294981.3 0 0 0 0 0 0 989659.5 0 0 0 0 0 0 0 0 0 0 649986.9 0 0 0 0 0 0 0 0 0 0 1175982.1 0 0 0 0 1427971.6 0 0 0 0 0 3719476.5 0 1215955.7 0 0 0 0 0 0 0 0 0 0 0 0 1402852.3 549735.3 0 0 0 0 510478.3 203.122_53.4 C14752;C14753;C17246;C19095 alpha-Zearalanol;Zeranol;beta-Zearalanol;Taleranol;6-Methylthiohexanaldoxime;Ethiolate M+2ACN+2H;M+2ACN+2H;M+ACN+H;M+ACN+H Multiple InChIKey=DWTTZBARDOXEAM-UHFFFAOYNA-N;NA;NA;NA 203.122 53.4 4;4;4;4 203.139_51.9 13716712 29663995.7 20853439 23657340.8 4317340.3 8130657.6 8079618.5 4999127.6 12720851.9 9971486.1 6418740.7 6288139.3 5437082.1 10655583.7 6133812 5023688.6 9325185.2 6912737.3 16136449.3 9873975 9963800.1 6096193.8 9723745.9 4412429.2 3443310.2 25172162 23084179.9 22621813.3 7513322 6748484.7 9564468.8 3710624.1 4252088.8 12061421.9 8255242.5 5682319.6 3606256.9 3959575.6 7802547.8 8011545.1 11547176.4 12116001.4 9088239.4 8948573.1 7603472.8 6597476.1 3207067.6 5358383.2 20324282.6 21688694.1 28117515.8 34047007.7 24868335.6 24814356.4 9088559.5 7247467.6 8172961.4 4891191.7 9710362.2 8248530.6 9150617.7 5416146.7 6282563.4 5474827.3 13255052.8 7812381.9 9109909.2 7943645.6 9834989.9 5725789.4 3988933.7 10094094.3 9814563.6 11779669.4 22527708 29428786.9 9622977.6 9548044.8 5453935.2 6927865.7 3585348.3 6758977 4508742.7 3316435.4 8608959.8 4144590.2 7766270.2 7296901.1 7452389.3 6368487.8 7789290.1 6660328.4 11948691.5 15390472.3 7434591.4 3800670.5 11892699.3 18559477.3 18594117.2 24672047.2 23594424.8 18937387.9 15347763.1 9335874.8 9935201.6 8630057.2 5877271 11042509.6 9060590.4 5472357.9 7049365.6 6699998.8 9065623.7 6782992.1 8281915.1 7091892.9 6718341.8 5444670.1 7369892.7 10066071.1 5892972.4 6126325.7 6847331.6 18850267.9 7069689 7540816.7 2574080.1 6560983.4 6272116.4 7763578.3 9044269.1 11184922.5 6720962.6 6809149.6 11943279.9 14442264.5 7639888.5 10623888.4 12576091.2 7485388.6 8088936.7 7434987.1 9923111.6 7183915.3 7578750.7 10407152.3 29216410.1 28811917.6 43188556.7 31298141.5 30845321.6 13559817.8 12594111.5 6281387.6 6692920.5 7550804.6 8872776.8 8370701.9 10798380 6920233.5 10496672.4 7226042.8 4920519.4 5860202.4 5645171.4 8334911.2 7642438.4 4228156.1 6224811.2 10373018.1 6327455.4 7402733.8 8969846.4 28621426.8 15050762.9 9272595.2 7786953 8583583.8 7804516.7 9676714.7 11448634.2 9502688.2 4639354.8 10695694.3 6035805.9 6205425.4 4605378.1 8856517.6 7342404.2 8415529 5940563.4 4683387.7 7904358.2 5711113.9 8466133.5 11955784.9 24568889.9 22102259.8 31603891.7 31372216.9 21542344.8 24470470.3 5980155.8 6636707.4 5680293.9 7133428.7 11081642.4 4585411.9 8731214.6 8882680.9 10933859.8 15611626.5 8821962.6 5760636.9 15514576.8 6716261.8 5659428.4 11334079.6 5396965.4 4622109.8 7849861.9 7989822 23017946 27455260.3 5156044.1 11535432.9 5560945.4 10242789.2 9333015.3 9760981 10799339.2 11406078.6 3892471.5 10598949 3067234 5095789.2 7798441 9961037.9 8914890.4 8366783.2 6594985.3 5900888 5129214.7 21382464.9 17428342.2 29494924 6290920.6 203.139_51.9 C01633;C10399;C15494;C17495 1-Decanol;n-Decanol;Decyl alcohol;Rapanone;Decylubiquinone;6-Decylubiquinone;23-Dimethoxy-5-methyl-6-decyl-14-benzoquinone;8-Gingerol;(8)-Gingerol M+2Na-H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H Multiple InChIKey=MWKFXSUHUHTGQN-UHFFFAOYSA-N;NA;NA;InChIKey=BCIWKKMTBRYQJU-UHFFFAOYNA-N 203.139 51.9 4;4;4;4 203.1432_22 0 0 0 0 0 0 0 0 0 0 7238267.7 0 0 0 0 0 349105.5 49124.3 1869233 0 0 0 0 2066489 0 0 0 234639.4 0 6672223.9 0 0 4607144.6 0 0 953769.3 1992013.7 0 0 0 0 4399632.3 0 0 0 0 0 2656291 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4232445.9 0 0 0 0 0 0 0 0 0 2564125.7 0 0 0 0 364222.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3702430.3 0 3442357.1 5294093.4 0 0 0 2060865 0 0 0 1658562.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2895261.7 0 0 0 0 0 0 0 0 83972.6 1428328 1789685.4 0 0 0 0 0 0 0 0 1620177.9 0 5129824.7 0 0 0 0 0 0 0 0 0 252991 3667441.7 0 0 131862.9 0 0 0 0 0 240793 4153033.3 4539716.7 0 0 0 0 620928.2 875924.8 0 436700.5 0 0 246526.7 0 1635496.9 0 0 0 0 0 0 964651.4 0 0 7563557.1 0 0 0 0 0 0 307148.3 0 1059057.2 3545857.9 359960.1 290309.4 0 0 1041662.7 0 2835493.6 382523.7 0 0 0 0 0 0 386692 0 0 0 8473917.5 0 0 304752.6 3187669.1 0 0 0 0 203.1432_22 C12288 alpha-Amylcinnamaldehyde;alpha-Pentylcinnamaldehyde M+H Unique InChIKey=HMKKIXGYKWDQSV-SDNWHVSQSA-N 203.1432 22 3 203.1504_72.3 100035594.4 143246668.4 56347576.1 74976156.7 73739151.7 74545266.4 95862669.2 48881331.8 120715562.5 91449757.3 91614473.9 75133139.3 57453063.5 51202216.7 73782523.5 42142410.7 87688792.6 80982991.2 100492375.8 129244074.9 140560747.1 110309223.5 72517757.9 77778205 142654120 73195442 68782357 84967737 133539933.4 72436967.2 101475574 90508133.1 82035006.4 64684204.4 60188377.4 73826617 42787044.2 115333676.4 114223611.5 50454897.2 34743073.8 74429290.4 70260421.7 74435672 82071473.7 97139445.4 99693860.7 80175324.6 50271780 34382990 96714068.5 143964764 109067911.4 81996301.2 40939476 50966331.6 81339183.5 83781782.3 71597479.9 79300782.2 116248284.5 110056727.4 69588059.8 60898497.1 123554444.8 131183589.3 111878779.1 91314925.3 116378183.5 138621565.3 86780366.4 88609408.9 79042396.6 120712248 65607868.2 66611938.5 55642731.6 101249802.6 102687959.2 101086527 102490493.4 92325216.7 179585943.1 51747707.7 53415556.3 101276499.5 69344864.7 83459414.1 94807257.5 46780539.5 91500002.1 73980077.5 93104800.4 82874770.4 52821451.4 96249239.1 87819128.8 45694181.7 33837506.4 137800638.1 91131573 58276499.4 48603564.5 81193489.9 111925587 85424759 82902950.9 89858029.6 69942915 113927931.1 75155093.5 90458457.4 98088100.4 71327852.3 110448798.6 61325924.5 57019606.3 60937329 62068708 62944016.8 50337354.8 78922418 60840923.9 48028656.8 62330923.6 59781372.4 119602348.1 88245104.3 70879727 105084586.2 57438565.8 128696269.3 115753481.5 106273373.7 60037702.9 94392115.7 76689464.3 84591818.5 105174486.2 69767745.5 80857724.7 91837591.1 83589382.8 69236760.1 87890271.6 137658211.4 121909178.5 121091633.9 223557693.8 96814301.2 137040190.2 15317500.2 72298904.7 37014185.5 60393634.5 38556121.7 74956880.1 70944014.3 54509408.2 98109388.7 89832940 80845065.7 50223229.1 78578758.7 79828259.5 94407681.2 65125805.7 89548920.1 108603168.8 95750644 77748221.1 64116085.9 69632599.8 101953277 22765482.3 81263535.2 82121914.7 157067165.9 80846244.1 132800219.4 140923446.5 83405526.7 62326700.3 84642859.5 122588711.7 93584270.4 67085830.2 56376424.5 86826963.1 70298391.5 65676364.5 76162957 88423291.2 162796430.6 79010164.4 72961104.1 72101932.5 63793360.3 99145556.8 115953274.4 48698905.7 38351037.3 94526204.1 56898338.8 89216062.6 71159640.1 93699239.3 126579869.8 79542129.3 70953856.8 131114727.1 160686451.5 122015627.2 99168637.1 99851668.6 91774736.8 94694489.5 114260124.1 75982235.6 88220414.4 94621758.3 177626177.6 97084870.5 74465076 72516248.8 58165109.4 83970965.8 94141798.4 74841267.6 75977878.2 112335637.7 88213110.3 62470070.9 53854859.6 0 64909607.8 60363945.9 68030343.7 63465040.5 100423056.2 79575074.3 79285257.6 59796464.2 34202785.8 33336403.7 79905322.2 44129565.4 203.1504_72.3 C01404;C03626 Arg-OEt;NGNG-Dimethyl-L-arginine;NN-Dimethylarginine;NomegaNomega-Dimethyl-L-arginine;ADMA M+H;M+H Multiple NA;InChIKey=YDGMGEXADBMOMJ-LURJTMIESA-N 203.1504 72.3 3;3 203.1796_26.3 3864212.4 5674798.4 6572007.4 0 4964927.8 2978151.9 3083825.6 5499066.3 5311468.6 3846716.5 27786361.3 0 3093372.2 4136684.4 0 3677293.6 3715612 16337518 33493618.4 4200700.7 6050105.7 0 0 11494069 6698094.9 7615532.8 8121280.3 5606112.1 2982943.8 37653180.8 7608361.7 12541602.4 25767530.5 3520295.3 4992879.3 11972046.6 16391014.9 0 3156900.2 6105804.3 4536467.2 10647783.4 5569493.8 4316464 3027818.4 3291254.7 11873736.2 2743628.2 4932304.8 0 6578728.3 7225848.3 0 5880921 17392309.2 15756048 0 0 0 0 21930468.2 9346049.1 0 0 0 8028785.7 3117105.8 0 11649109.2 0 17295828 0 3063839.6 2870271.4 11210288.4 0 0 3539436.4 3906733 4830477 9408915.9 1645263.9 2395411.7 0 0 1904613.6 21514411.8 0 0 2188061.3 0 29687332.8 1855492.9 0 3237722.9 171261 2699265.7 6364144.2 4477354.7 9799658.2 5902550.9 0 0 1579928 7930519.4 0 1977165 866162.9 18786086.2 2233685.5 0 3047882.2 10687693.5 2404737.4 19512236.3 0 27930718.2 19318910.3 2373380.7 10178120.6 676963.1 24414721.6 949136.1 0 14772731.5 18849578 5094462.4 0 10059872.4 0 0 6248670.4 7849128.2 18076105 4467305.1 4835544.3 0 0 6012609.5 5147532 0 11708264.6 0 0 651496.7 3980028.2 0 0 7157701.1 6315286.3 4131109.8 11414474.5 782353.5 11876780.3 0 1352561.6 17957641.7 2725015.1 0 3012920.4 2034048.4 2149664.8 4203052.4 13005436 19264658.6 2330379.2 6360935.5 0 10956985.5 727936.9 0 3777534.2 0 10768463.7 8348712.9 15370875.5 21290104.2 0 16045229.1 0 22230168.4 0 707093 0 0 10051160.5 0 16508572.9 0 12024202.5 0 1154332.5 13799470.2 0 17953943.2 0 0 4732310.3 9117214.6 6807975.7 10258935.4 0 0 1636469.7 0 0 9287215.6 0 0 12717316.6 4411298.5 2997075.6 6079151.2 2769969.2 16434181.9 0 4182971.8 298696.9 5587833.7 2157462.7 5379393.8 11503105.5 0 0 13784630.1 1995848.4 26152925.3 3609717.2 2934102.7 3525719.3 4941669.5 31414250.9 0 5396244.5 9198243.8 13124630.8 0 2253839.1 30632175 2311359.9 4742307.3 4283863.7 232756.5 0 0 7693328.6 0 203.1796_26.3 C09649 alpha-Curcumene;l-alpha-Curcumene;(-)-alpha-Curcumene;(R)-1-(15-Dimethyl-4-hexenyl)-4-methylbenzene M+H Unique NA 203.1796 26.3 3 203.5633_97.9 2585811.7 1205029.4 5225203.6 5092241.9 126145.2 0 717867.9 1853905.9 3709345.5 4535590.7 1525009.9 2102284 0 88987.9 835769.1 0 1291896.3 6650627.1 156857.1 2891380.2 2357045.9 1466356.6 304376.7 2597308.9 200323.8 6907495.5 6561904.4 741382.7 531519.1 2519669.5 0 67433.3 1555001 3923344.5 2320900.6 546287.5 1909866.4 3773483.3 764259.5 1538740.6 1286151.2 0 2725056.3 438716.1 1005316.6 528423.6 719863 0 3491994.1 3862238.9 2048401.2 2114253.1 7963465.8 6796708.4 687316.2 3536752 921646.8 1197890.3 737091.9 968797.4 841159.9 1837931.8 1091252.6 1198275.4 1115330.5 1028354.4 2450370.9 822253.9 2891341.2 739680.5 0 4543318.5 2609942.2 934848.3 6770394 7075741.8 938585.7 812840 847993.8 817987.7 958862.2 2056871.2 2012758.9 1445280.2 2519633.1 1558832.7 7740070.4 1730062.7 1254241.5 1287157.5 966428 1229874.5 0 1697993.3 1446848.5 977128 0 3683721.4 3690228.3 1364310.6 1408872.1 5048362.5 4566640.9 0 5874928.6 1429886 2106286.6 518781.3 1699124.9 0 2670612.5 914725.9 2852471.7 648863.9 536432.9 0 0 706008.9 405699.2 0 1188116.7 1791536.8 615214.7 3967561.7 0 0 414511.5 1498877.2 609254.1 0 1019732.7 0 0 560553.1 0 0 1741502.9 0 0 0 1387980.2 0 757080.7 2225234.8 3962290.3 3620881.8 7307103.8 7175420.1 0 0 4476417.3 997367.3 0 0 0 0 0 2197969.5 0 0 0 0 2537521.2 0 0 0 0 0 130836 0 0 768015.5 0 4950949 375780.1 1902058.9 0 366263 0 0 5730452.8 1713494.3 0 0 4479527.3 0 141937.4 0 107180.2 0 0 0 0 0 0 3701527.3 3903894.7 2278854.5 1410393.8 1373492.2 4504086.2 3351444.1 0 1601325 2847860.8 4987801.4 2518331.5 0 0 0 5275161 2810000.6 0 0 3179421.2 143210 0 641387.6 0 0 0 0 5833135.2 5602362.1 1197866.6 0 2562241.2 322897 0 2982657.8 1651183.3 0 0 0 0 0 5019543.1 708932.7 1163914.3 0 2823343.4 0 0 1817366.7 1583566.4 458822.1 785611.8 203.5633_97.9 - - - - - 203.5633 97.9 4 203.9311_69.6 0 25009361 3503185.2 3652704.1 0 2186106.7 0 2780110.1 2837305 1726782.4 2735643.7 0 0 0 3021808.3 1600642.7 1872624.1 791203.6 2289510.9 3360295.9 893204.3 0 751984.1 4036105.1 511871 4415708.1 4024184.1 2773945.7 0 0 0 0 0 2041006.1 1387113.4 0 0 0 0 2891921.2 1684420.3 5172086.1 1938088.8 1537179.1 0 0 0 0 4701976.7 6610489.9 28430927.3 25087365.9 7741685.5 4069627.3 0 3043572.8 0 1284187.1 0 2630553.2 1536646.7 0 2221766.6 2130466.1 2233071.1 1711980 2353855.2 786159.1 1749444.9 0 1897836.6 0 1520770 1601225.8 6777563.8 3633648.9 1078206.4 0 3821582.5 1135842.3 0 5731071.7 2494349.9 0 0 1351489.7 3829106.4 0 0 0 3828843.3 0 1904776.5 0 0 0 3160304.9 2881316.8 2882228.5 29871071.9 23888638.9 4459577.5 4027795.7 1090539.5 1161585.4 0 3006099.3 0 946208.8 1767421.7 1965390.6 0 3416307 2910594.1 4431667.5 0 4341657.3 0 0 0 0 1558534.6 0 3158872.8 0 1949185.9 1259602.7 4617446.5 1195268.6 1836157.2 0 0 2886653.8 2265500 0 0 0 0 0 0 0 0 2402863.1 0 0 1820555.9 3860833.4 4597578.6 28824421.5 25162159.9 2817753.5 2061256.2 1850137.9 0 3846235.2 0 2608490.7 1106492.2 2255682.8 0 0 0 1737253.2 0 2874113.6 1079465.9 0 1781336.1 1850594.2 2678197.7 0 1238633.4 0 5074334.1 2682716.7 0 610065 2266387.9 1032721.1 1915455.3 0 0 0 0 5639737.7 0 2326559.8 0 177440.1 0 0 0 0 4228863.3 0 107501.6 9792284.7 3154800.2 24187303.3 25877330.7 3598174.8 6613841 2211883 0 0 3068341.8 1061587.6 5752481.1 0 0 1172516.2 0 1471407.9 0 0 0 0 0 0 0 0 3618513.1 3671126.1 6101270.9 0 0 0 0 0 0 0 3725399.9 0 2222702.8 0 0 0 1658539.3 0 0 2083665.3 0 0 4742711.1 2791138.2 5508809.2 0 203.9311_69.6 - - - - - 203.9311 69.6 4 203.9915_17.7 0 0 0 60119.2 0 0 0 0 0 0 0 0 801163.3 0 0 0 0 0 0 74110.6 8748.7 0 0 0 1796108.7 0 0 0 0 0 0 0 0 2049048.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334424.6 0 0 0 0 224606.2 0 0 0 0 0 0 155916.3 0 0 2895531.9 0 0 0 0 0 0 0 0 0 0 0 188234.5 0 281910.2 193591.6 0 0 0 0 161531.1 0 0 0 0 1634886.5 0 0 0 0 0 247543.6 0 0 0 0 0 0 0 0 165221.9 0 0 0 311265.5 0 1382358 0 0 0 0 0 0 0 0 85555.7 0 0 0 0 243701.8 0 0 293520 0 724276.1 1102608.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 888782.5 344211.1 0 0 0 0 0 0 342816.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357521.1 0 0 303101.6 0 275208.2 0 279429.2 0 3146838 313538.7 0 0 0 0 0 0 0 0 126013.8 1302379.7 0 0 277166 0 0 0 0 0 0 0 0 0 0 202484.7 2897933.7 0 0 0 0 190798.3 0 0 0 0 0 0 0 2245334.8 0 0 0 0 0 0 0 0 241159.1 0 0 638075 203.9915_17.7 C18455 Chlorfenapyr M+2H Unique NA 203.9915 17.7 4 204.0005_116.6 0 0 0 0 0 0 0 0 0 1219665.6 0 0 0 0 0 0 3074669.6 0 0 3281076.1 2083306.9 0 2173514.4 0 0 0 0 0 3779162.2 0 1426163.2 2695437.1 0 2180948.7 0 0 0 247932.1 0 0 0 0 0 0 0 0 0 3643153.4 0 0 0 0 0 0 0 0 0 0 4233269.7 1018847.6 0 1021570.1 0 0 0 0 1438426.4 3919622.7 0 0 0 0 0 0 0 0 0 3223961.2 0 0 0 0 1458648.3 1617636.2 0 0 0 1143502.2 0 0 0 2054649.4 1919213.1 3128362.5 0 0 2869050.1 0 0 0 0 0 0 1628632 0 0 0 0 1466527.1 3130609.2 0 0 0 0 3452820 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3397087.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3487129.2 0 0 3655154.1 0 0 0 0 0 1857673.5 0 881431.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1243018 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 641641.1 0 0 0 0 0 0 0 1762672.2 0 0 0 0 0 3327509 0 0 0 0 0 0 0 0 0 0 1765312.4 0 0 0 0 0 0 0 0 0 204.0005_116.6 - - - - - 204.0005 116.6 4 204.0197_101.9 1821568.6 93331.4 6413025.3 0 2884777.1 5023480.5 1247344.3 3032433.3 2909605.8 1164647.6 2685123.3 647876.8 1599231.1 3479430.2 3311262.3 1472090.4 2948433.6 2323957.8 3420151.9 2404551.9 2807521.4 410888.7 1159950.1 867611.3 1222446.6 0 2036327.3 534634.4 1684157.7 6999469 516865.7 0 1370508.2 429465 702201.1 152571.5 1132023.7 1721547.2 2100087 0 1388981.8 451971.3 3003188.3 851202.6 1055375.6 1084392.6 931699.9 0 1888281.4 0 0 0 11627149.7 9629888 1003501.7 1833131.5 1389312.9 1524168.9 1086654.1 0 1438715.1 1264661.1 1436734.2 1112821.3 1578575.7 1435247 1242127.5 1033774.5 1123102.3 1128005.4 979721.4 854323 0 0 6059499.3 0 874872.9 1152642.8 882384.8 816134.7 989416.7 1152583.9 0 1156897 1096041.1 1464655.1 932515.4 928351.8 1183190.4 967833.1 0 1065132.5 1040175.7 1257042 797832.3 1012523.6 934236.7 0 0 0 0 0 2048905.5 0 1519585.9 0 514308.6 321540.2 547306 3881451.5 962020.8 801764.8 1040320.1 1230957.3 1059630.7 0 988318.7 1200738 1014433 1017958.1 2583799 2001918.4 0 0 2881461.4 1647974.9 793207 1432544.4 1696592.5 2314250.4 989897.4 1878572.1 1296504.9 780590.6 1037416.7 2591558.8 1194463.2 2278339.6 1745308.9 2025502.6 1703461.4 0 0 1935231.3 2536472 3270690.5 0 0 0 0 0 452098.2 0 1557597.3 929678.7 404200.9 1100752.9 1087396.5 2510342.1 1532076.4 927691.5 1563471 2578476.1 1513754.8 1072539.5 1478218.3 819579.7 1045231.3 1480152.9 996978.4 2010935.9 1403724.3 1348762.8 14199565.6 884057.8 1221813.3 0 1176896 1315387.8 1134880 896198.1 1621694.7 799211.2 1234768.3 1011558.1 0 918828.7 1157862.4 1159042.8 1208715.6 0 1387666.2 0 1769574.8 0 1127033.7 0 0 0 0 0 0 741749.9 908001.4 928065.5 2110928.5 803000.4 974052.9 1041387.5 604239.7 735691.4 1580046.4 1056024.1 0 0 2525538.1 1113497.3 1582984.1 1164878.3 896041 0 1379106.3 8119042.6 7075595.6 0 911106.8 741651.9 1758135.4 542075.2 0 692473.9 1134798.4 1600847.4 1219842.1 1112326.4 1283203.1 3138106.1 1869214.4 861995.6 1268399.2 1117788.7 469331.3 735401.7 0 0 0 0 204.0197_101.9 C06648;C18702;C18891;C19168 4-Chlorobenzaldehyde;Azamethiphos;Quinmerac;Benzoyl chloride M+ACN+Na;M+2ACN+2H;M+H-H2O;M+ACN+Na Multiple NA;NA;NA;NA 204.0197 101.9 4;4;4;4 204.029_29.4 0 0 0 0 0 0 0 0 0 0 0 0 308858.8 0 0 0 0 0 0 738144.7 225026.6 0 0 0 0 0 0 0 0 201121.5 2386491.6 176752.2 0 0 0 0 0 1762108.6 0 0 0 0 0 0 0 1705419.6 0 966769.5 0 0 0 0 0 0 0 0 0 0 0 0 0 1307673.1 0 0 0 0 115905.8 0 1762245.2 0 0 178438 1548562.6 0 0 0 0 853320.7 0 0 0 0 0 0 0 0 0 54872.4 274009.9 0 0 0 38463.4 0 0 0 0 0 0 0 0 0 0 305388.5 0 0 0 0 232012.3 0 0 0 251430.8 1227360.1 241970.9 0 0 345843.1 0 0 0 2440841.1 0 0 0 0 0 0 0 335453 0 0 281270.2 0 0 0 222503 341883.2 0 0 0 0 0 206252.6 0 0 0 0 0 0 0 237315 0 0 0 198812.8 0 0 0 0 0 0 0 0 234455.7 0 0 977959.4 0 1913917.7 0 180118.3 0 0 0 344304.9 0 0 0 0 320137.9 0 0 0 179883.1 1120013.1 0 0 0 682578 0 0 0 0 0 0 0 527007.2 0 0 0 1849172.2 0 0 0 0 0 0 0 59134.9 0 0 0 0 0 1740169.9 0 2255233.2 0 0 0 0 0 0 0 0 0 0 0 0 947734 0 478480.2 0 264996.4 0 1062778.9 0 1631613.4 0 0 80222.4 57758.4 0 0 0 0 204.029_29.4 C01111 78-Dihydroxykynurenate M+H-H2O Unique NA 204.029 29.4 4 204.056_60 19169968.2 3750275.1 12959194.5 15428438.2 36591515.4 35771380.2 47985442.9 42291364.2 31621402 31387603.1 52683895.9 48318204.9 23420089.3 41868769.6 48643592.9 42835373.7 35899689.7 31460777.8 30410565.2 29233120.1 17588418.1 41787856.2 47849303.6 47634881.7 26974378.4 14397674.5 14661593.2 36290998.4 38829983.7 32035020.5 32753333.4 36929290.5 28440589 38140230.7 40440425.5 41044183.1 25833537.3 33021629.7 49762081.3 26647214.3 24804886.9 27624157.9 26990342.2 35433116.2 30712950.9 48463492.5 22065223.2 22706874.1 11934018.2 9164499.4 0 0 15879453.9 18787860.4 29471179.1 29251892.6 34815175.6 25023635.3 55033518.5 46659334.2 30325854.2 51797405.1 42760137 46764158.7 52450504.5 37716625.4 28847447.6 45155382 31223316.5 29704219.3 32044954.5 24355179.5 25192559.3 28616828.8 15244042.2 10165861.6 35450095.4 46699755.8 31524589.7 32097416.8 27955759.9 57853759 34183942.6 38908982.7 43938917.5 37194111.8 23465194.2 41493215.5 27237164.4 26188078.3 52133788.9 26937367.3 17108283.8 36618028.2 25770053.5 43679336.5 23161047.4 9750134.7 10044778.5 0 0 9412907.2 13930603.8 52074315.1 28744400.6 42762695.1 32893340.9 22580626.4 32693427.4 36100506.7 49934854.5 46341004.6 36472192.8 36492893 34097515 33495328.5 29465755.2 44214113.1 35434835.3 26804955.4 45189185.3 34609884.4 28675530.6 13764028.4 27982477.3 16118700.9 19229722.5 41679612.3 47660547.4 42831188.9 36879587.1 24166067.1 30559121.4 27561078.3 26586105.7 46011176.5 45115656.8 3844854.7 34392497.9 39051190.1 42930902.4 24212390 41977687.2 37337318.4 31594429.9 59237485.8 17546598.1 22462122.9 6933781.2 6402865.9 23568498.4 4662697.9 43881793.7 42880248.4 38708262.8 44028589.1 29576675.4 46278884.3 19880239.6 30534513.2 29835485.5 26841364 38844997.2 26048310.8 30910769.6 34061961.8 21299720 23983612.7 48773193.4 53421854.6 43873166.8 37867054.3 42280779.3 21691591.6 6727770.5 40770227.8 26841406.2 50028904.8 27397912.9 32475515 32550297.6 28664311 37402275.2 28151776 36173099.8 29431103.7 54340571.1 23809192.5 47850437.7 23463970.8 26374724.1 40006414.4 21452551.3 28109576.4 32684052.6 43862874.2 15992733.3 12672356.5 0 0 12129508.2 12964444.7 29817006.5 58523292.7 47328761.4 45674207.1 49315934.1 48118884.4 47128782.7 27074626.4 30584804.2 43101835.5 19114658.3 43656022.7 31780902.2 47934569.8 34197364.7 39440975.8 25531266.3 33329620.3 20402760.5 33684241.2 15603600 14445236.5 34726093.9 31293267 44964724.6 50110795.9 41564192.1 31559650.6 30027610.6 11793879.4 30553837.4 29327863.2 22636871.5 26447210.5 28606950.5 44659893.7 25648412.6 28458743 38027988.3 29860142.7 33497705.6 10930843.1 9220365.9 0 23041695.6 204.056_60 C05993;C06241;C11764;C18379;C18573 Acetyl adenylate;5-Acetylphosphoadenosine;N-Acetylneuraminate 9-phosphate;Sarin;Calcium propionate;Cyazofamid M+H+NH4;M+H+NH4;M+ACN+Na;M+NH4;M+2ACN+2H Multiple InChIKey=UBPVOHPZRZIJHM-WOUKDFQISA-N;InChIKey=SQMNIXJSBCSNCI-LUWBGTNYSA-N;NA;NA;NA 204.056 60 4;4;4;4;4 204.0698_51.5 9053803.2 0 0 0 0 13111298.5 3667367.2 2723638.6 22593836.6 0 18489592 30439678 12867656.4 18575535.9 21760472.2 11880325.6 2906811.9 0 0 4450414.3 3590180.9 6749095.1 2956468.1 0 0 2757744.2 0 0 0 3564988.7 0 2677991.6 0 0 0 0 2960249.1 3042777.5 0 0 2704771 5058362.4 0 0 0 2366254.8 3118991 2447758.3 0 0 0 0 0 0 5759357.6 0 0 3958276.9 0 31745568.7 4591084 3955262.1 0 4224547.2 1876653.4 6059481.2 0 2068304.4 0 5932364.1 0 3911593.8 13546669.9 0 0 0 0 21087688.7 8313183.6 6496283.3 0 7720467.3 0 0 3743037.2 0 3755460 1648761.6 0 0 0 17279819.4 0 2901766.9 0 0 0 0 2707051.5 0 0 0 0 1861752.2 10716536.4 8453144 5911007.5 4009791.7 5367106.9 26100502.9 4007353.3 0 4194128.6 2544842.1 6422797 0 3131354.4 0 16566845.4 13631618.7 0 21569994.6 0 0 9202214.9 0 0 23591613.1 0 0 3914226.7 0 1341369.8 4397968.7 2952767.3 0 977178 0 0 0 0 0 0 0 3136769.2 0 0 0 0 0 0 0 20979509.5 0 0 1056423.4 1724352.5 1171790.1 0 0 3784018.7 4985047.2 0 4839481 2431362.1 4404561.3 6469557.8 705090.5 0 0 0 2451045.9 4427112.4 0 0 3680026.6 20263372.5 0 12680499.8 15667714.4 0 0 0 0 2332455.2 0 12081752.1 4000929.4 0 1232322.9 0 0 5823733.8 0 19708584.8 19040446.1 0 0 0 3047660.5 0 0 0 0 0 6666182.1 0 0 8808252.7 2384866 3602395.3 5694679.4 0 7685833.9 6638720.1 32851277.7 10471843.3 13067118.9 0 6962174.1 8241006.4 0 0 0 0 0 6677102.7 0 0 0 4271777 0 2928320.3 0 0 0 0 0 4587354.5 0 0 1358130.9 2211393.7 0 0 0 0 204.0698_51.5 C10245;C10835;C15606;C17211 Astringin;Trichocarpin;12-Dihydroxy-5-(methylthio)pent-1-en-3-one;2-Oxo-5-methylthiopentanoic acid;5-(Methylthio)-2-oxo-pentanoic acid M+2H;M+2H;M+ACN+H;M+ACN+H Multiple NA;NA;InChIKey=CILXJJLQPTUUSS-XQRVVYSFSA-N;NA 204.0698 51.5 4;4;4;4 204.0866_53.5 4076440.9 4939850.1 0 0 0 0 2391841.6 2622847.4 0 3943002.4 0 0 0 0 0 1849025.4 10108219.9 11770824.4 21169593.5 11464076.6 10007745.2 15878137.7 1281999.2 31509951.7 5879669.7 2353490 11572814 0 14521339.2 3173422.7 0 1437085.7 3446192.4 4021642.4 22026113.4 2754669.8 10128484.4 1793648.8 0 0 2849639.9 0 4776814 13404018 0 3548268.6 3153488 2407680.7 0 0 0 0 0 0 0 0 0 0 0 0 0 5509169.9 0 4004570.4 4138466.4 0 12201601.8 6279006.7 0 6515216.6 2908377.3 2503882.5 3206059 0 5121645.1 18004603.9 0 4658810.1 0 4609126.7 0 0 0 3079042.7 3936173.1 2986120.3 4422376.5 4308793.8 0 18561345.4 2979599.2 5994084.7 2870407.4 441968.2 5117079.8 20376445.9 31578042.1 5871684.9 3066794.9 0 0 0 9011748.5 974544 5481121.1 8607094.5 0 3999500.1 3024359.5 0 5673148.9 0 4103342.6 2040001.3 3460059.3 0 2908928.7 1772783.3 5880524 3731728.1 2624995.3 7534650.3 5636864.9 3162252.1 0 16630101.4 9201188.9 2727130.1 31980842.6 5474487.9 20618478.7 0 3415560.7 0 4655709.8 23297763 5208186.7 220657.1 3183848.3 17801968.4 6104413.6 2577849.3 3820091.5 5150701 18077694.3 0 0 6339734.2 4367001.2 0 3894281 2106227.4 4546587.2 16188552 6793225.9 2684140.3 0 4658575.2 2075533.1 2193059 5822233.5 1805763.8 4795409.7 2363009.9 3921324.5 2523582 0 2280803.8 9363461.1 0 30795063.2 3047718.6 3345808.8 19579154.5 0 5211827 5566168.2 8502520.4 0 0 8511529.1 6625705.7 4407479.6 0 6414098.7 0 0 6571129 30706608.2 5071477 3681300.1 4701965.6 3662015.6 0 0 0 10517584.1 2795332.7 0 0 0 1757069.7 12078138 8554098.7 0 4507480.6 0 7438534.1 5386886.1 4665468.3 3382378.7 3573537.9 17610720.6 0 0 8771168.1 0 10241322 4707084.4 4458470.6 22916499.9 2190558.8 0 7589134 6736768.2 0 6649706.8 0 11215311 8235709.7 4186600.5 8242589.4 0 4006789.1 0 29349344.4 4512080.4 0 8663839.8 5053402.4 0 6904160.8 1925152.1 4700297.1 0 0 0 204.0866_53.5 C12986;C15383 N2-Acetyl-L-aminoadipate;(5-Phenyl-124-triazol-3-yl)urea;3-Phenyl-5-ureido-124-triazole M+H;M+H Multiple NA;NA 204.0866 53.5 3;3 204.0867_231.8 738911.8 0 0 0 0 0 649299.1 461478.7 0 0 0 0 0 0 0 821033 724833.6 0 0 0 592845.3 0 1553211.2 0 0 1166636.4 0 0 0 1424729.5 0 598070.5 1479565 818343.7 0 1284979 1289725.1 1006319.4 0 0 1811468.2 0 918650.2 832084.2 0 621285.7 1734175.3 1412395.8 0 0 0 0 0 0 0 0 0 0 0 0 0 1101294.2 0 484563.3 875075 0 503631.3 806404.9 0 901103.1 716658.6 555331.7 938828.1 0 1666431.2 0 0 1244378.5 0 723373.6 0 0 0 1288772.2 1182003.5 1309320.3 728238.6 1107005.9 0 0 714348.8 1007695.2 1138684.2 1014910.4 951495.6 1538542.7 1304792.6 1927961.3 2363811.8 0 0 0 538178.7 1728110.9 914309.1 1163085.1 943511.1 902302.4 830232.1 0 823035.8 0 1424290.9 1275497.6 1111615.6 0 1280607.3 838202.6 2160702.2 926238 1231817.4 1404474.4 978669.2 1575003.4 0 812156 1144900.3 1033128.4 0 1076612.3 0 0 833886.8 0 1569089.3 490098.4 1149864.2 814077.9 483397.4 483110.3 854476.5 1654643 961861 2114830.6 693176.1 0 0 828411.1 2090379.9 0 1424948.6 701815.8 2092584.8 944979.3 1033595 576742 0 1271101 1381122 613528.1 723740.1 1298471.7 1244031.8 919529.5 560786.9 465580.7 0 927599.9 1550671.8 0 858941.8 934919.9 562632.3 0 0 1205371 1086104.5 1082651.7 0 0 1610460.8 695281.7 0 0 801563.3 0 0 529733.4 725824.3 1581694.5 0 1759070.4 1190673.9 0 0 0 2072397.4 1535855.3 0 945019 0 1735453.4 0 1471014 0 1017193.8 0 615738.5 1420203.4 1149648.8 1024433.1 889418.8 1040007 0 0 1687489.1 594638.2 2238954.2 1701652.6 0 866248.2 1647151.9 0 1198278.9 1057587 0 1677508.1 0 0 880146.9 345408.4 501230.1 0 597030.4 721877.5 866431.9 701649 0 1132116.8 1488638.7 0 1081407 922973.9 1181038.1 0 1137470.9 0 204.0867_231.8 C12986;C15383 N2-Acetyl-L-aminoadipate;(5-Phenyl-124-triazol-3-yl)urea;3-Phenyl-5-ureido-124-triazole M+H;M+H Multiple NA;NA 204.0867 231.8 3;3 204.1048_49.3 4344317.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2118143.5 0 0 0 0 0 0 4458923.8 0 0 0 0 7240472.5 0 0 0 0 0 0 0 0 0 4237403.5 3145731 0 0 0 5826778.6 0 0 0 5780052.1 3114854.6 0 0 0 0 0 0 0 0 0 0 0 0 0 15270617.8 0 2843221.9 4819839 0 0 5198141.8 0 4882546.5 0 0 0 5995869.1 0 0 5106438.6 2525845.5 0 5238161.3 0 7376365 0 0 5234704.4 2843449.1 4659990.4 2999190.1 0 0 0 7497714.7 2768515.4 3004421 0 4106009.9 0 0 0 0 0 0 0 1809738 6262533.5 0 0 2505067.4 2778382.8 0 3452649.7 0 3899121.8 4576018.1 6395560.2 0 2958382.5 0 0 0 0 10584793.1 2693344.2 0 0 11502293 0 0 9024899.7 0 0 0 3462893.2 0 3704881.5 0 3210974.8 0 4720160.3 0 5212194.5 7671756.5 0 0 3606227 0 0 0 5653081.8 0 7359553.5 0 0 0 0 0 0 0 0 0 0 624660.2 2949446.8 0 3633382.8 7150831.3 0 0 0 0 0 6752103.2 0 0 0 2746386 0 3672256.2 0 0 0 4205907.7 0 4727622.1 0 0 9872095.6 2435595.1 8317798.7 0 0 8692111.7 0 0 0 0 0 0 0 0 0 6268408.3 7709739.4 5369250.5 0 3723081.1 0 0 0 5091803.6 3606484.8 0 2730416.1 0 0 0 4446607.4 7989594.1 0 0 0 0 0 0 2669991.9 0 13303182.7 0 7512097.9 0 4457108.2 0 0 4590550.3 0 3406449.5 2750917.9 8026311.1 0 613852.6 3305280.4 2651333.5 3862425.3 0 0 0 4455641.9 204.1048_49.3 C14648;C16593 6alpha-Chloro-17-acetoxyprogesterone;6alpha-Chloro-17-hydroxypregn-4-ene-320-dione acetate;7-Mercaptoheptanoic acid M+2H;M+ACN+H Multiple NA;NA 204.1048 49.3 4;4 204.1174_61.8 126356022.2 24531621 44069450.4 48632913.9 112959738.1 49054222.8 53164893.4 62305405.1 52140360.9 58515705.3 56741543.5 65965503.9 83005941.3 60785171.5 61186408.2 62747179.6 58454939.5 52477542.9 49226602 57461724.6 61688399.7 52421584.6 57667219.7 57349500.8 52889622.9 35011469.6 34851798.1 61210929.7 53954980.2 40438452.7 65529586 50273229.6 54288725.1 62304765.6 47281042 64863016.7 55273277.1 62386789.6 60500849 74525148.5 90582568.7 49683713.4 61169950.6 118753028 116259478.4 98297262.6 125784410.4 125870935.3 41396616 39451669.4 38989547.9 3150561.9 25720073.7 27669042.7 77441064.7 62505977.1 86656229.4 80579296.1 54274551.2 70364082.4 50857650.1 46933079.9 66896133.3 84102286.7 51970577 65987598.3 54427816 85696034.3 71644692.8 70494541.8 66144944 69020041.3 82165926 72269075.6 23404216.3 22294283.9 91664329.3 84907137.6 84284473.3 77813769.6 75921946.7 83883788.3 69719663.8 92617625.3 83340145.5 80674967.9 76341502.5 87955477.5 66061656.9 69360324.5 62929954 80772237.4 68468326.1 50454738.8 79494131.2 85197300.9 81720545.3 23559902.7 23995862.8 0 7911026 30079260.4 28071209 39909415.6 68901824.8 77698515 74117293.2 76544438.4 60977858.5 63032066.7 68757796.4 79637185.9 66357255.3 76872621.3 64791962.4 88337449.7 72129217.5 72648958.4 65808376.2 69838311.4 72215735 62661218.6 61129328.3 31053388.5 74880613.1 74446214.4 39522670 78869692 75264474 76964593.8 68339244.4 65455470.6 69312628.7 70793796.8 83310597.1 72105625.4 71752223.5 20804008.9 64232228.3 142917185.5 94735797.6 66753124.3 106107380.2 103667455.2 66967787.2 54622116.7 30509612.6 30220189.1 7650638.9 12292656.4 30773131.3 20940871.9 48502929.6 62325698.4 60426847.9 23852847 75353818.6 81911685.2 97075360.7 65304292.8 65833048.7 82203153.1 90039169.6 78785279 44066422 61050556.3 79817696.4 83756257.3 46490410.1 76015178.6 90734899.3 71931919.4 75500623.1 25227551.7 20186083.4 83817204.9 87436929.2 61821089.9 61618012.5 74200385.3 73978914.2 79371818.6 72194126.1 85400804.8 80831781.6 80310588.6 72913177.4 71390600.5 82576217.1 78688374.2 82434234.8 86004701.1 94289889.1 65026357.8 53917734.7 67489005.1 26969786.2 15332311.6 1772209.9 3702913.9 32309784.6 30511717.3 66305295.8 41833055.4 71560851.1 75904794.8 62243470.9 71924808.2 78203877.5 88145890.4 75631841.6 66264907.3 51590722.9 73256076.1 79680533.6 74172350.9 79550151.5 77025810.1 91111237.9 72532334.2 72026004.9 67055998.9 32971448.1 30654957.6 87675518.7 77317500.4 66213024 79951591.1 96632942.8 85183673.2 75568610.9 54154300.1 78977639.6 90526361.9 3762516.8 82400540.1 82552986.9 63049486 70594017.1 79165591.2 67364280.2 47073731.4 86226480.7 25370172.6 27106715.8 3074863.8 85165146.4 204.1174_61.8 C07572;C18722 Citalopram;Diphenamid M+2ACN+2H;M+H-2H2O Multiple InChIKey=WSEQXVZVJXJVFP-UHFFFAOYSA-N;NA 204.1174 61.8 4;4 204.1231_47.8 1590355989 547706480.7 551960859.3 542510212.8 1215472172 1104541151 1299222648 855089039.7 1720845267 2633076586 1353662856 1558514939 1339379769 816515977.6 1295626027 925423211.7 996646992.2 1569077093 1749932897 1445899261 1454151945 1619293824 1152409432 909904350.9 1413634926 571582136.5 557368699.8 635144048.6 1578238303 1183931449 1222918598 832053383.4 922647819.4 1629900641 1044309712 928185223.9 851269367.3 1339344164 857587578.5 1437213192 761266334.7 1464059599 1254750397 1304268431 2888355303 1039791801 887946627.7 712913306.2 533638202.7 535744937.8 502814360.4 601099373.8 730215408.4 695857572.7 1778534109 1048634230 1121255134 1097785076 900114370.4 1292161471 1216977759 1390587361 971893855.8 1559373721 1244338669 2247676392 608498715.5 1299935818 1080683659 2420723129 1058150048 1363873899 1152811011 1689935465 626942037.6 631969221.6 1744375854 1348510131 1359636820 1856934124 878302954.2 1924296832 1575010272 715437733 1800911607 573948952.6 1943745730 1040677131 1249910871 1308073580 458516678.9 762953214.4 423348748.2 1397466968 804333670.6 1192707938 1499182957 495552695.7 485569769.7 476359464.4 455239279.6 484972557.4 456159609.1 1270429777 2213437583 2018817885 1337582799 1269044284 1165742217 1402942503 1554978083 1123121003 1713134937 1119928879 2196456399 1586925939 1080288588 845038166.8 1412171887 1303990653 630028279.9 1022070406 761010905.8 490481059.2 1720735483 1912130798 1423544012 662136312.8 2026687901 1086510499 1078469041 1282673182 948728997.3 1122498265 1037212005 1320349398 992211156 1491208710 1362049259 1102169247 954213123 1862296298 720011109.3 658155419.6 1129357930 2537663898 698822274 674959087.6 650715286.7 562790278.9 769693528.9 379656086.9 1171883533 979111359.2 1482688308 815995612.6 757314437.4 796872420.6 720061507.4 1051156220 1147890534 1116533501 910828216.2 1029456004 1183990209 1778830052 1491636314 751765508.1 861366197.5 907203778.6 1150907478 1416708967 1221789141 739674132.9 475362842.7 1408563092 1318545834 1358113029 2328731537 1068929693 1051028043 1455899998 675509030.2 1540765435 1259413448 1033782420 2582067509 1114689606 2120445242 990388388.1 855579950.5 1174578105 1463267851 1397759557 2681750475 980167092.4 709197203.7 472896679.1 572793511.5 511107836.3 493924488.7 470697944.5 1752560809 892984658.9 1370596721 1797301164 902926128.7 1122038309 1824903244 1201933523 1223550112 1206204936 1162477405 1129854806 1224065732 2006538280 2276566722 2251104012 753209019.6 1347045922 1689930546 1001205578 543429726.3 546790845.9 1077020444 1321886825 1521930962 1032178004 1405446868 1148885155 2167338194 861772965.3 850554072.9 1297573720 656842767.9 1714059930 698426817.6 1457455661 1149560648 861588469.2 855374192 931412103.8 1267870655 462352164.4 422915789.6 435097854.8 1078088869 204.1231_47.8 C02571;C02571 Triacanthine;N6-(delta2-Isopentenyl)-adenine;N6-(3-Methylbut-2-enyl)adenine;6-(gammagamma-Dimethylallylamino)purine;N6-Dimethylallyladenine M+H;M+H Multiple InChIKey=RDHQFKQIGNGIED-UHFFFAOYSA-N;InChIKey=RDHQFKQIGNGIED-UHFFFAOYSA-N 204.1231 47.8 1;1 204.1537_70 7154128.6 10247643.7 0 0 0 4125952.9 6041954.2 4808572.6 4185853.2 0 3967528.4 0 4009464.8 0 0 2942344.5 6561059.7 0 0 9924851 7305702.2 8587781.7 4361827.1 0 6233947.4 4552444.8 9444707.6 10234643.5 0 3973307.3 0 4537512.3 11293979.7 10919184.1 3971194.2 6000759.3 2974603.1 5907008.4 7837052.6 0 0 0 0 5650200.3 0 12148949.8 5046159.3 4426030.7 0 0 0 9089319.5 9154962.2 0 0 0 0 0 3598146.3 4534563.1 11234397.2 6807860.9 0 6187991.7 9281507.6 6624767.5 6748733.5 4756412.2 11475474.1 7949986.4 5070566.4 4743367.9 7776038.5 7643675.1 6668240.1 0 0 4342509.7 12916671.8 5661986.3 5102462.3 5509447.8 16920027.5 2737028 5732586.8 6099924.7 4121415.9 7603832.8 12202119.7 0 3642029 7087805.4 4058222.4 3433028.8 5425897.2 7706875.3 4506594.1 6265361.1 5307497 9467355.9 12582467.7 7604369.9 5446061.9 5309879.9 6294770.6 8126253 6987397.5 5078706.2 4309440.6 12845683.9 7698039.7 0 8061024.2 4462564 6001308.9 3446415.8 3526262.7 4059802.5 3453585.1 4451982.7 3265019.9 7486400.9 7534661.6 5886152.9 0 7144298.3 0 6928174.2 0 4834116.4 0 13279654.7 8525866.3 11674880.9 4566772 5772158.5 6118656.6 0 5401133.8 4467132.1 4555010.3 4375578 7926434.2 6407721.5 6880030.5 0 7646614.5 7218704.2 17671551.8 9460234.8 12166863.5 0 4018121.2 2771562.1 0 1962972.4 0 4329605.1 0 8994949.8 7672496.7 3949655.4 3409587.8 6627470.5 3968175.1 10298562.6 3597361.4 6062048.3 6615039.9 0 0 2357278.8 6162779.1 13400604.1 0 6689715.1 11793115.1 11156026.2 6562010.3 7829687.1 7688957 0 0 0 6756649.8 0 0 3472104.6 4411642.4 4141960.1 0 5906793.7 0 9011520.5 0 6801034.5 5075267.1 0 6347032.8 6319542.6 0 2263224.5 4581245.3 2894731.2 9186945.4 5755191.2 0 12280989 4987957.8 4358780 6812146.2 5991253.9 13301171.4 9743502.4 0 8172451.8 4311956.5 10166986.1 5576300 10511170.3 8250967.1 10272855.9 0 5150489 9437226.6 0 5726280.1 10135953.3 3496455 11043691.2 7505324.3 9181576.4 0 2718630.9 0 3384365.4 6789147.9 0 2815149.2 8264687.3 9030952 3279343.1 4254742.5 3692633.6 0 8769405 0 204.1537_70 C17710;C17991 Sannamycin A;Istamycin A;Istamycin B M+H+NH4;M+H+NH4 Multiple NA;NA 204.1537 70 4;4 204.1766_49.8 6059688.1 0 0 0 0 0 4529656.2 1698449.7 0 0 0 0 0 0 0 2506475.7 2433320.7 0 0 3479645.5 3873871.7 0 3083949.2 0 0 0 0 0 0 0 0 3500602.6 0 0 0 2590917.5 0 2810695.7 0 0 0 0 0 0 0 0 1737026.7 2552352.7 0 0 0 0 1920234.1 0 0 0 0 0 0 0 0 2554304.6 0 2796382.3 2314422.8 10128425.4 0 2589796.6 0 5413465.5 0 2844070 0 3346479 1661956.8 0 0 2771694.3 0 4115273.1 1845750.2 0 0 0 3800109.8 0 4085398.2 2079593.6 0 0 0 0 0 3238402.5 0 0 0 0 0 1158256.5 0 0 0 2565184.7 7266594.5 5904636 0 3020955 3145037.3 0 4419960.9 0 4113959.1 2835078.1 6943782.4 4568673.3 2799736.6 1642003.4 3951188.7 5843332.5 0 2360167.4 0 0 0 5203721 0 0 0 0 0 0 1735771.3 0 0 0 1599824.7 0 0 0 0 4930769.4 0 0 0 0 1391794.9 1244993.3 1141556 0 0 0 2988580.5 0 0 1539851.4 0 0 0 1924974 0 0 0 1511666.7 3102034.8 0 4879132.5 1138580 0 0 0 3115737.4 2550944.4 0 0 2955106.2 0 0 7585923.3 0 2038339.6 0 0 0 3077379.8 0 0 0 6159902.7 2208756.4 0 3129727.7 0 0 0 0 0 0 0 2834928.3 0 1255182.6 3894263.5 0 0 3927494.7 0 0 0 2663188 2534439.2 0 0 0 0 9360028.2 5935708.8 0 0 0 4232761 2291549.1 0 0 0 0 0 0 0 0 3713234.9 0 0 0 0 0 0 0 0 0 0 1934251.3 2481472.1 0 0 0 0 204.1766_49.8 C15125 N-(Cyclohexylmethyl)-N-methylbenzenamine;N-Methyl-N-phenylcyclohexanemethylamine M+H Unique NA 204.1766 49.8 3 204.889_116.9 0 5139876.3 0 5755021.2 3374279.5 1702748.5 3733297.9 0 0 2698493.4 0 3341863.3 0 0 3308334.5 2115862.8 3853541.4 2660381.2 2547436.8 3390083 3114882.2 3374708.7 1994506.4 3331568.1 3396699.3 3468233.4 4297886.2 3132570.1 1969515.9 3925496.3 0 3882527.8 3974845.5 2800605 2625502.6 3046974.8 0 2631113.7 0 2074293.7 3455098.1 0 3010300.7 0 3146190.7 3010181.6 3748850.5 3937396.4 2316382.5 0 5320315.9 6449813.4 0 0 1765705.5 3174182.7 3666181.6 2818314.6 3682258.3 2984881.1 2561936.1 3193980.7 2653073.1 3617691.1 3102952.5 2146977.3 2225122.1 3141678.1 3592385.1 3223839.6 2886367.4 3328131.2 3001802.6 3229672.4 0 0 3042996.9 3022411.3 2493210.2 3133246.3 3879872.1 2172085.5 3815131.1 3920313.5 2937134.6 3303283.5 2896229.5 3985384.8 2249370.3 3240978.8 3254949.7 3562534.1 2565950.6 3009814.8 3435701.3 1525459.2 2746808.3 5029853 3472938.2 5891125.3 4876183.4 0 4689130.9 3431713.4 2578613.6 2194903.5 3210342.9 2693992.6 3095428.9 2261931.1 2940354.9 3373735.7 2172756 3652496.6 3884809.8 3407670.1 3143934.2 3417314.9 2799551.2 3311558.1 3206728.3 3818140.3 2962809.4 6406806.7 2994050.3 1854163.3 1956885.1 2560324 3720429.4 3195945.9 2170478.5 3739142.2 4558134.6 3491467.4 3332019.5 3623677.7 2547012.5 0 3671026.8 3368141.7 2491197.2 2030226.7 3933966.5 3505402.4 3021998.3 3447563.7 3302519.5 0 4922102.7 4436628.8 3406738.2 4770161.1 4302854.7 1861489.4 2117944.2 2003833.4 3822331.1 2238951.3 3921720.2 3309225.5 3327465.5 3035099.6 3792076.6 3649239.7 2019754.1 2762440.9 1733368.5 2949563.7 1610162.7 3110930.8 3868221.3 2032359.9 4309673.9 4902071.1 3530899.2 3303919.1 3733444.9 3329526 3484358.1 3665067.4 4269408.6 3669914.2 2688755.8 1658674.9 3491722.1 3036420.9 3175673.2 3597437.5 2834553.9 2698435.8 3158500.8 4340666.8 3569517.9 3842587.6 2792606.2 3760153.2 0 4825083.2 3825766.2 5232805.9 3169194.2 0 2800805.5 2717868.2 3225446.5 3264648.2 2558434.3 2609585.2 0 0 2856145.2 3533001.1 2677053.8 2771345.3 2858234.5 2201168.9 3425123.9 3723816.4 3966718.9 3373322.7 2253175.8 3393716.1 6187216.8 4273008.6 2829659.7 3255156.9 3108446.7 3275418 3260779.7 3641961.2 2913844.8 2144733.1 3402956.3 3879076.3 0 3002052.5 5429998.5 3504792.3 3046208.7 2753491.4 3433512.9 2373255.5 3118304.3 4467168 4909231.3 0 3670810.8 204.889_116.9 - - - - - 204.889 116.9 4 204.9571_26.2 0 69849.4 199808.9 62194.7 63141.5 117061.4 201157.1 233347.8 308211.8 97725.1 193259.8 209467.9 201273.7 81867.8 72713.2 1354053.7 154431.1 65028.8 132085.3 65434.5 62033.3 217242.5 56297.5 235290.1 0 0 59502.1 63195 1241148.6 0 0 63226.6 57591.7 319208 82108.7 56679.1 1186563.6 77016.2 0 1481403.1 74234.6 1412582 67774.3 105231.5 103581.7 78850 88754 86075.5 67070.8 89367.5 92301 185324.7 1208062.5 157268.7 93493.7 250704.5 306463.5 147536.4 2178407.3 158267.3 154662.8 112120.3 0 152654.9 135795 124509.5 145521.5 159312.6 181174.5 115764.1 179450.8 139619.4 0 0 0 0 140434.5 146684.4 98625.5 141198.8 177549.1 151556 148333.3 143427.2 106596.1 0 136538.2 113256.2 160171.8 145428.6 0 117115.3 114318.5 0 160687.1 0 167489.7 112480.9 0 88032.6 116408.5 0 102693.7 114331 0 116445 347399.3 135782.9 847156.5 101638.9 135485.2 131047.6 102678.4 129709.3 135750.1 110708 106743.4 164949.6 141189.1 141269.6 133178.4 139941.3 153276.3 0 0 138598.8 1088921 138136.6 146191.6 161069.9 177733.8 131873.6 123053.3 121994.1 0 121895.8 137354.7 2314378.4 176188.8 99881.9 0 114355.3 171176.5 106530 0 101075.1 0 0 0 0 0 883245.1 933990.5 329218.5 0 118694.8 0 166474.5 1040075.1 0 0 0 99390 118199.4 0 691049.1 312631.6 73753.8 0 88577.8 111332.3 136859.6 0 0 0 0 0 0 0 0 0 1037155.2 0 75676.6 0 0 0 311105.6 0 119170.5 0 0 0 0 187647.4 59431 0 0 0 0 0 0 0 0 0 0 0 0 135106.4 0 144356.3 0 110045.4 143724.4 0 109707.2 133013.7 0 117635.2 0 177679.2 0 0 0 0 0 0 0 0 118703 135054.9 0 165288.2 198587.4 2110516.2 353756.4 198620.4 165119.6 132693.3 135870.9 0 190953.5 180373.9 0 0 0 128157.9 204.9571_26.2 C18300;C19165 24-Dichlorotoluene;Benzal chloride M+2Na-H;M+2Na-H Multiple NA;NA 204.9571 26.2 4;4 204.9571_80.5 796961.1 1061791.1 0 304713.3 0 0 399255.3 745172.4 413884.7 0 0 640777.2 584048.9 0 1654858.1 1606604.8 0 357665 0 587938.9 0 442317.3 0 0 0 0 1105016.7 0 2336388.4 0 0 0 378478.9 402575.1 2240426.5 268707.5 0 0 0 0 372653.1 0 265694.9 0 1825276.6 0 1483662.5 276664.5 2106172.5 0 0 0 1448354.5 0 0 1267697.8 0 0 0 0 1595742.7 0 0 0 0 0 0 0 0 0 0 0 1528691.4 191807 0 0 1299853.1 0 0 0 77432.9 0 0 0 0 0 0 0 0 0 0 0 41140.1 0 0 0 0 284242.7 0 0 0 0 0 1436618.2 0 0 0 541509.8 0 0 0 0 0 0 0 0 0 307076.1 0 0 0 0 0 0 0 0 1925323.7 0 410951.6 0 0 0 0 0 0 0 0 2481577.9 0 0 0 0 422481.2 0 0 0 0 0 0 0 0 1074276.2 0 1309240.9 0 683860.8 0 0 0 0 0 0 0 0 237566 0 0 490327.8 453217.9 0 0 1227256.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1192137.1 0 0 350586 0 0 0 0 349148.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 688290.5 0 0 0 0 0 0 253017.3 0 0 0 0 0 0 0 0 1189720.8 0 0 0 836564 2275059.5 243357.7 420527.7 0 0 1047074 0 0 0 0 0 0 0 204.9571_80.5 C18300;C19165 24-Dichlorotoluene;Benzal chloride M+2Na-H;M+2Na-H Multiple NA;NA 204.9571 80.5 4;4 204.9668_293.8 1434458.4 778839.6 0 0 0 963494.7 2078612.3 1866783.6 1825514 1706642.3 981238.7 1773143.6 1818412.1 1766793.5 1784738.6 0 1760073.4 1471296.6 1558961.3 1395480.3 1347470.8 1493525.2 1444387.5 1339399.7 1094107.1 0 0 0 0 1346249.5 0 883789 1424910.1 899333.3 0 647186.8 661417.8 0 0 0 0 0 0 0 301923.7 0 371079.8 340422.2 0 0 0 0 0 0 0 0 265594.9 0 0 0 2072269.2 0 0 755485.5 0 0 0 1660059.2 0 0 563992.1 490671.4 0 0 0 0 0 0 0 0 1031076.7 937678.8 0 0 0 0 0 0 545618.3 0 0 519017.5 1318976.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 473041.1 0 0 515996 1434512.7 698944.1 747355.8 0 998305.2 1216269 986390 0 0 0 0 0 0 0 1624943.3 396136.6 718491.4 0 459711.3 0 774120.3 1257213.7 0 1675975.3 0 1134788.7 0 537747.5 389418.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 646476.3 1080278.6 0 0 0 303451.9 1217021.7 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 1052648.1 0 0 0 0 760309.9 0 0 0 0 0 0 0 0 0 0 0 0 204.9668_293.8 C14352 6-Bromo-2-naphthol M+H-H2O Unique NA 204.9668 293.8 4 205.0171_282.1 28913823.3 71222431.4 10328113 2219061.1 13389474.5 79984956.5 10901028.5 7041700.4 53585211.3 29308011.3 7738287.8 12324999.4 47439216.2 7552900.7 51711932.4 1536860.4 0 10492922.4 13685931.8 23481950.3 12288490.3 2447178 6522961.9 51627971.1 30179416.8 7621538.6 2745003.5 31974082.8 16837884.2 0 3203195.6 0 1063005.6 0 1350480.2 3941939.3 1336501 3343394.4 25156752.7 1742751.6 0 10266624.4 24113413.3 10684325.7 1657305.7 336515.4 3727982 0 0 1104592.5 793444.4 14207735 18854091.1 34728880.5 1956623.7 0 5597734.3 20038433.2 0 36112809.3 13801744.9 2486179.2 37760130 36618888.4 11549916.6 35972562.3 3362422.8 97183762.4 22429504.4 2677622.5 49759489.5 26675316.3 24180344.3 21290548.4 16550387.9 19896835.6 0 2470959.2 0 9763529.7 25012169.8 12588535.1 728110.2 0 0 7946572 451879 14697048.6 0 0 0 12756777.1 31553308.7 0 0 9485848.8 51902271.2 0 0 0 354662.6 7494326.7 23831301.7 21738498.3 15932141.8 1696053.5 16631052.3 513825.2 16116857.4 7378466.6 38145821.9 17622710.8 50190372 646624.5 16526230.4 4050788 14461505.8 3412532.5 2486545.9 3934819.3 1297234.8 6684707.2 58520866.6 5549375.6 2168564.4 1742797.1 23194305.8 1512332 2187761.7 6600445.1 1199763.5 1008434 12820977.2 4847146.4 1710701.6 1339283.5 1464085.2 14435498.7 63392035 1282876.7 13071453.5 581771.7 5256732.5 2133136.9 3306057.8 62233354.8 81698213.1 16320466.6 2623525 11152540 42425476.6 3372343.6 55920223.8 3208429.2 109240720.5 2844713.5 15419749.9 4294508.2 16248927.6 2191612.6 3384471.2 9587931.6 18922186.8 2662041.6 3529604.1 4146453.4 3953565.7 2801071.2 20500008.5 11951649.7 2919269.6 11231810.8 18843443.3 16765304.9 4580507 2532640.8 2306749.8 37208872.8 3441290.6 2812022.8 5719171.2 2833939.2 2536113.3 3163006.4 4325471.2 2451094.4 56803718.7 27022677.1 13868683.1 3555965.8 2850204.8 2926653 3339291.8 3094368 3784872.4 28500032.4 15650871.2 32927283.9 6164622.5 34445377.3 7754668.2 0 5805092.9 44722605.1 7333727 6284476.7 10692501.9 49017990.5 9140144.9 5168959.2 5467530.6 6245878.3 119993374.8 9401966.9 7993200.1 5578451.9 6724413.7 4978696.4 5053170.2 8645113.5 6947832.8 26069292.6 5675270.8 6046596.1 4910851 5708449 0 5455362 5064930.3 8900308.6 12126341 5461478.8 4884620.5 23038179.4 36699811.1 5598476.7 6874141.5 5672185.6 5442414.9 5493934.1 5655886.3 15682236 5507941.3 4844802.3 5463273.9 4622963.9 5448306.5 205.0171_282.1 C18967;C19093 Butonate;Thiazafluron M+2ACN+2H;M+H-2H2O Multiple NA;NA 205.0171 282.1 4;4 205.0172_210.4 5369505.3 5301289.1 12798126.7 5795304 16454687.9 16770788.6 8460204.7 9471199.3 66866782.9 62135546.5 5815798.6 8397478.2 43661618.2 19127032.5 28443583.6 19627741.3 4880520.2 79271139.4 14558515.5 14797840.8 8018636.9 44057337.5 4991718.5 30834091.4 33554691.4 13164021.5 4991881.1 5920119.8 35269577.4 5595491.7 5670184.1 1544118.2 5081008.8 4387384.1 97984098 4402228.1 12288179.5 9690083.1 15612480.8 36010543.5 2748873.1 4738706.7 7899738.8 5748195.4 15958846.9 5457946.3 3726394.5 2993634.3 6226824.6 4754276.3 3418758.2 6551159.6 55920195.2 56898943.2 3658163.1 3892392 881553 6708449.7 4000390.2 11821190.8 29076155.6 23591869.7 14380381.3 26621737.2 77662541.2 6775633.2 48277226 1097990.3 42350080.4 35058943.3 17808141.8 956417.5 4710086.5 8222606.7 51272314.1 3370780.3 0 2738634.5 394614.1 39856028.6 14577011.5 6564934.7 2506215 0 1823991.6 24374639 762377.7 7143090.8 177835.4 530925.9 17414797.5 2148939.7 9560867.5 2507571.5 0 12787820.7 65797191.4 3780455.4 0 0 1484580.2 37594000.9 27104165.7 2629137.3 4577183.8 4388662.4 4773250.9 2802766.9 2775975.4 7631169.8 5156910.9 7642107.7 4137579.2 38347925.6 2676089.7 4110820.6 7406642 5288276.5 43064241.1 31549519.6 3062566.8 7226935.9 15689922.2 5525154.5 2486848 81914365.3 6054941.9 3843236.7 49405201.2 52646280 4142585.5 5761025.9 17151639.9 6736436 4515053.6 3766648.3 5266463 2715096.1 10518682.6 3899303.7 23726041.8 5139321.5 30020324 755501.3 3695344.4 81669996.4 31844328.3 16740732.9 853378.5 13995249.1 34479964.4 4034115.1 41823059.1 0 69572496.5 717462 50969334.8 0 25143904.3 36369125.3 766706.8 7059814.3 258442.7 0 1692330.4 44382597.3 47553330.4 0 37709085.6 30373948.7 0 77481218.4 13982010.4 11305175.9 1352080.6 12883475.8 3069603.6 1194623.4 306327.7 12146929.8 2187079.2 0 2293078.9 15207834.1 1638657 269590.1 34712079.6 46381977.4 7002382.9 5666282.8 0 25204723 0 27323831.8 2025660.8 11750993.1 3720051 20682432.6 6252857.5 25952133.3 8627937.3 8851323.9 6004409.7 30868310.2 8262203.3 6904100.1 21036155.8 39697837.8 16287086.2 13785596.4 10007228.2 10121632.1 99045229.2 8426818.3 17372353.9 11637214.2 9910771.4 6714540.1 17101013.7 15496691.5 7024895.3 29640706.5 14368890.1 6810607.7 5153022.1 5507314.8 9478251 3917892 7717578.1 7691736.4 11165494.1 5522997.4 6926351.7 72035952.4 27220066.1 5784947.5 8253089.6 5754706.8 4883642.3 6755763.5 5544206.1 30515411.3 3897214.6 6062781.4 4771755.3 7423165.2 5729914 205.0172_210.4 C18967;C19093 Butonate;Thiazafluron M+2ACN+2H;M+H-2H2O Multiple NA;NA 205.0172 210.4 4;4 205.0411_117.9 0 0 0 0 0 0 0 653105.9 0 0 0 0 0 2801770.3 4267925.2 0 0 0 2609252.1 0 923708.3 0 0 771877.1 0 0 0 854312.4 933585.1 0 0 3140266.9 0 0 3650215.2 3055331.9 0 0 0 1845063.6 0 0 0 1293287.7 0 0 0 0 0 0 7108331.7 0 10297364.4 0 1810504.2 2531493.7 0 1396040 0 0 2548946.1 2167263.1 0 2881914.1 0 1506571.7 1995471.4 1462492.4 2498471.1 2016006.8 1939868.4 0 0 1138596.9 0 0 1584489.6 0 0 2223851.7 1461606.3 0 1531988.5 0 0 0 0 0 0 0 0 1356769.2 1328761.7 0 0 0 1939215.3 0 0 0 0 0 0 0 0 0 0 0 0 0 1077426.2 0 0 1528692.3 0 0 1339399.6 0 1211744.1 0 0 0 0 0 0 0 4439439.2 0 3025685.1 0 0 1345034.1 1959417.1 2127288 2528444.7 2272734.9 1192064.6 0 0 817210.5 2201177.2 1234716.1 3161767.2 0 774342.1 2426623.7 6378935.5 6262536.5 6752907.5 2893180.9 0 1046950.5 0 1445754.5 3328631.8 3534490.3 358106.4 1597905.4 2265310.3 0 3323592.7 1879519.2 488707.5 1537768.5 4951271.2 4067252.5 4379058.5 2224364.2 4400728 0 3687908.1 2621640.9 3674771.2 4274919.1 2239329.2 1914902.3 0 0 1133639.6 3728201.9 0 4815662 4532421.9 1376710.3 0 0 4893492.9 0 0 0 925685.3 1892873.9 1598717.4 3297956.3 2615498.4 1083919.7 5188552.3 3124978.3 6093538.3 2325603.7 3781381.8 6344231.5 1246971.3 0 999707.3 4534556.9 1147371.8 451576.2 2231650.6 1920149.7 2407199.7 4082812.2 3582560.5 4048369.1 0 2531789.5 4006050.7 3344722.5 2617064.3 2554004 305571.2 0 0 0 0 3462670.9 0 2774075.8 0 2304513.1 0 1459747.2 5510845.2 1083409.8 2169176.9 0 2833592.9 2325534.1 0 922689.7 5114628.2 0 0 0 0 91840.3 0 205.0411_117.9 C14195;C14755;C15202 4-Chloro-4-biphenylol;4-Chloro-4-hydroxybiphenyl;2-Chloro-4-biphenylol;2-Chloro-4-hydroxybiphenyl;2-Chloro-4-biphenylol M+H;M+H;M+H Multiple NA;NA;NA 205.0411 117.9 3;3;3 205.0436_45.9 5282860.7 6208995.9 8775622.8 4955261.5 8313550.4 7634735.1 8010017.1 9016005.1 7960975.3 3287674.2 8073861.7 6097044.2 7539749.5 8247561.5 7694824.4 6173727 6345624.7 10336270.5 8540772.6 7509660.8 3855642.7 6681956.5 5897971.2 7952731.2 7249772.9 4702451.1 6281528.5 8608336.8 6538042.8 6611926.5 7455942.4 8239852.2 5834160.7 3259340.8 10727753.6 4504352.4 9197709.6 5016674.9 8965807.7 8711286.7 5316670.5 5938278 7200681.8 6189831.3 5419350 7659805.8 7655481.1 8312437.4 3071856.8 5244168.5 3918536.6 6552304.8 3648251.4 3981587.9 7937996.6 6486114.4 5061465.8 7454770.2 6966706.3 7469733.2 8475883.1 11080803.6 5667538.9 8305849.9 7566495.2 8804870.1 8077786 5636813.3 6636552 8651044.3 9369886.5 7100308.8 4954263.1 7897579.9 4388669.3 2753771.8 6097313.1 5496378.5 5559954.4 8353851.6 5923304.1 7624472.5 6478730.5 4314729.2 8784481.6 9544431.4 6585785.9 4555706.7 5354205.7 5244130.2 8990133.4 5712080 7570128.9 7672558 6389790.6 7328282.9 5101844.4 4392672.2 6815150.5 7807437 7254454.1 4152479.7 4501808.4 6380389.6 5729363.7 5857339.4 12802371.6 9997208.3 6936016.5 8613158.9 9104476.5 7256657.2 8797022.8 7723217 7639708.1 5877493.9 7896978.2 7360832.9 6733538.3 5441192 7973252.9 7782080.6 8315216.5 4128431.8 8292295.4 5067824.8 11210386.9 5731327.2 5696310.4 6501211.1 6843257.8 5933868.6 10181458.5 7818621.1 6457261.2 3817570.8 7955685.2 0 6005289 6507120.2 7527126.8 6766228.8 7907633.1 6952903.9 4331962.6 9608281.3 5514793 5875644.3 6809600.6 6982857.2 3493252.2 3451364.3 6382659.5 6170368.4 5546296.2 8528008 5349823.9 7302802.7 5363724.2 9621175.8 7305216 9283466.7 5665134.3 6138180.1 7759448.7 5437838.7 5039011.4 6627016.2 5578564.9 8196407 6004320.5 9348625.4 7431506.3 3601844.8 6668241.3 8732310.9 7357771.4 9275150.6 4768758.3 8063950 7379950.2 4864578.3 7459272.6 6864945.6 10166445.1 9934429 7886368 10493908.5 6192983.8 10104377.1 9281929.1 6525810.8 7933664.8 10259221.1 7364499.8 4205806.6 8024196.6 5232786.1 5701300.9 7694638.2 3236674.7 3780868.4 11251723.7 8442346.9 7075422.3 8836374.6 5875373.3 8181633.5 8194423.7 4350300.3 5872808.3 5604515.2 8132077.5 9849629.4 9404372.2 7573069.4 7974837.9 6447070.8 5465509.5 9463520.2 9873698.7 6458433.2 8003426.3 5136810.6 6024587.6 8438346.6 0 6224544.6 5358787.6 6874081.2 5736697.3 5322675.9 4336455.1 5925768.9 0 6875630.6 5069698.1 5262683 3457934.8 6645708.7 6964921.1 9201046.3 6638996.3 6431004.8 7579748.1 6263819.1 4387222 205.0436_45.9 C06585;C10965;C16880;C19930;C20170 cis-23-Dihydro-23-dihydroxy-4-chlorobiphenyl;Bentazone;S 1319;tert-Butylbicyclophosphorothionate;tert-Butylbicyclophosphorothioic acid;TBPS;Benzoyl isothiocyanate M+H-H2O;M+H-2H2O;M+H-2H2O;M+H-H2O;M+ACN+H Multiple NA;NA;NA;NA;NA 205.0436 45.9 4;4;4;4;4 205.058_71.8 6788111.7 646339.8 0 2536626 14286874.6 9703611.1 12712819.7 11701972.1 9541726.8 12582608 15251995 11474360.2 5308153.7 10195138.1 11525428.4 11368441.7 8747169.8 11531902.4 8872402.1 7771953.7 9225889.8 11911978.6 11557256.2 11622064.8 7989975.3 0 0 9524346.6 11266562.4 10630596.7 11912933.9 8329180.3 7018573.8 10757632.1 10109591.6 11348854.2 5274996.8 10597892 13528631.3 8336196.8 5139023.9 10741041.5 8209830.9 9358682 9989235.1 15683795.6 6079551 13556893.8 2476341.5 7531927.8 1261532.6 2101078.6 7498603.8 4772426.9 6842576 7445383 9628537 8969859.1 13603065.7 14292005.2 10167913.5 13360671 12078113.7 13407952.8 16041946 13228003.7 10393786.3 13267903.4 7780842.5 11144161.2 8457815.2 11690907.1 6878663.4 9916401.4 5067043.2 6499560.1 8106450.9 13817074 12202497.4 10077473.4 7685353.4 14113034.7 7441455.5 8662927.1 13673782.3 12666140.2 7393191 9510611.3 14713932.7 7016095.7 12244616.4 9339719.1 5283179.6 10763138.2 8346783.3 13678742.9 10560870.4 3414950.3 5406135.4 1714171.5 7936850 0 4548786.3 9796302.9 9713732.3 12591690.4 13641984.4 6520071 9082676.7 16912561.3 10986331.7 13838834.8 11842813.2 9439890.1 7074792.8 6668502.5 4962931.1 15955436.9 7375483.4 10212945.5 13649253.4 9270725.7 6681885.3 3381902.2 7118915.2 7852455 10566999.2 16849373.8 10855964 9385243.9 8643293.2 6818792.5 8827031.1 9238126.9 7093096.2 10655651.3 12541392.9 4361280.3 9922332.1 15018197.9 12322561.1 5827407.8 11734726.8 9935768.1 11647312.1 15624156.9 5641863.9 4724697.5 0 1344826.7 8943892.4 0 9889377 10191856.1 9911135.5 9528808.3 8029255.6 11292992.9 4588974.2 10430759 7850135.1 10342965.1 10024597.6 8640942.2 8027060.6 11591110.3 7256250.1 3698599.9 12369631.3 10762027.7 10817641.4 10734266.5 10381574.8 14324740.5 0 8598231.3 9161970.8 11548964.5 10671069.3 11652854.2 12119133 9778126.8 8257409.6 8958543 15605460.9 6810378.6 11730015 7065649.3 14771166.8 7091730.3 0 11144587.2 6728304.3 10687445.6 7737843.7 19891762.6 4293057.9 0 851804.7 1892842.7 7540324.1 5100530 6764898.4 11944021.2 17013890.2 16684191.2 11428998.1 11320657.5 14909319.9 7069990.1 8458840.2 11866994.4 9477637.5 13388412.7 5554174.1 11657575.3 9194161.1 10067508.5 8502028.3 15108126.2 7761422.3 7856481.6 6030599.2 2684123.3 10437196.4 11826192 15404672 11739625.8 13038089.9 9428180.7 7599936.9 0 9004937.4 9286464.3 0 7080438 8600766.5 13105510 7866201.8 7909401.8 10299451.8 9069741.6 7956908.3 5864066.5 0 5203520.2 6288965.3 205.058_71.8 C03824;C04226;C04639;C09960 2-Aminomuconate semialdehyde;2-Aminomuconate 6-semialdehyde;6-Oxo-1456-tetrahydronicotinate;1456-Tetrahydro-6-oxonicotinate;1456-Tetrahydro-6-oxonicotinic acid;24-Dioxotetrahydropyrimidine D-ribonucleotide;Gentianaine M+ACN+Na;M+ACN+Na;M+2ACN+2H;M+ACN+Na Multiple InChIKey=QCGTZPZKJPTAEP-REDYYMJGSA-N;NA;NA;NA 205.058 71.8 4;4;4;4 205.0683_58.4 2120077.5 1775124.3 3917679.3 2681565.7 0 4312440.1 2007972.6 0 3328506.8 4396092.2 0 1735915.5 3792840 0 2251548.6 0 1591903.2 0 2105906.8 23835389.5 1678308.6 3663952.1 2020163.3 1569431.6 2815188.9 2764149.7 2262519.5 2537232.4 4297745.2 1734745 0 1584243.4 4507982.7 0 1912187.9 3050288.7 0 0 0 2485376.5 3787889.9 0 4080852.8 20369205.9 3044578.4 2014432.9 2072565.8 2754519 2118281.7 1966745.2 1627476.5 1517821.3 3356062.5 4223463 1678678.3 1722152.2 26478043.6 9527818.2 0 0 3542490.8 1918171.6 1656142 2066756.8 2862373 0 0 0 1271302.6 1714842.8 3526539.7 0 2667958.3 9239074.2 2880031.6 2613879.9 1227045.4 1860238.2 0 2472926.8 2864350.8 3117215.2 3487355.9 1483986.3 0 0 1513417.3 1861802 0 1467919.6 0 3332474.2 2219230.2 12319582 1464718.9 1761530.9 6511876.7 2101387.4 2109659.5 1693788.2 1576677.2 2865157.2 4264185.4 0 2546671.3 2006700.4 1689548.4 1808916.6 1747980.8 7474395.7 2191023.5 2211640.4 2403721.1 2034460.2 1789984.9 17883150.2 1540801.9 1529733.1 5773223.3 2090417.2 2650764.1 0 1761489.8 2259790.1 0 1640966.8 1847858.5 0 1542294.4 2897823.2 0 9778014.1 4572715.3 3976902.6 0 8780277.1 1349757.7 2424862.9 2287368.7 0 1970075.1 25041035.3 2442376.4 2838844.4 0 2460937.8 3613892.3 3450578.3 2102921.7 520046 3497102.7 1760880.6 0 0 1757039.5 1267415.3 1674776.4 2053209.6 713607.9 0 5155735 15232830.7 7592875.6 1232795.5 0 1986549.2 2473034.7 3627196.6 2427282.9 1017868.5 1341702.8 1385236.5 3136995 4776684.9 877183.5 858564.6 4725464.3 3032731.3 8552836 5891817.3 9729066.2 2497109.7 0 0 0 0 2658732 0 0 0 15727485.1 904589.6 1232097.1 0 2522088.7 0 3586528.5 974317.1 2116665.9 18534166.9 2033985.1 1871755.7 2244323.6 0 0 0 2433114.2 1969116.8 0 2342153.2 2645072.1 2571867.4 3639479.7 2533823.7 4432935.1 2043310.5 2472572.1 3270216.3 1604753.5 0 0 1517313.2 2784199.3 2241596.5 0 3877154.8 0 2116575.2 0 20247470.3 4432687.4 14677576.1 1721889.1 2037736.9 1255527.9 1644496.6 4521496.6 0 2103779.6 1896169.3 1527746.9 0 0 1637816.2 1469073.1 0 1932983.4 205.0683_58.4 C00392;C00392;C00392;C00392;C00392 Loracarbef monohydrate;Triphenyl phosphate;Lathyrine;L-Lathyrine;3-Dehydrocarnitine;3-Carboxy-NNN-trimethyl-2-oxo-1-propanaminium;MK-129;2-p-(p-Chlorobenzyloxy)phenyl-4567-tetrahydroisoindoline-13-dione M+ACN+2H;M+2ACN+2H;M+Na;M+2Na-H;M+ACN+2H Multiple InChIKey=FBPFZTCFMRRESA-KVTDHHQDSA-N;InChIKey=FBPFZTCFMRRESA-KVTDHHQDSA-N;InChIKey=FBPFZTCFMRRESA-KVTDHHQDSA-N;InChIKey=FBPFZTCFMRRESA-KVTDHHQDSA-N;InChIKey=FBPFZTCFMRRESA-KVTDHHQDSA-N 205.0683 58.4 1;1;1;1;1 205.0828_67 13723489.6 19272328.2 111332749.4 112752817.1 11012471.2 12605219.6 15777332.8 10561579.6 16042091.8 11192459.8 42833719.3 5450091.5 9027836.3 10564425.8 5643169.3 12375070 10326410.4 8649265 27405212.3 11600120.5 9657536.8 12447155.7 11565929.5 23661915.5 13300413.5 115395903.7 110933671.3 18399551.5 17593388.2 73452711.6 9035526.4 19565713 55006836.7 7209167.8 15800451.6 4614692.2 31572842.1 8875256.5 17432502.7 14474137.3 10129567.4 5921225.6 14374080.9 8758318.4 10890801.5 14875434.7 12035808.5 15233873.2 94353951 99339702.9 12938937.1 18082919 70825485.5 89195288.8 10020263.1 9304633.6 9034445.8 10474246 6624942.5 11607849 16136017.8 105486820.7 8802966.3 4408532.1 14186587.6 16671087.5 9976333.3 7712104.4 7938042.5 14161257.7 78124038.7 6691609 9222099.5 16705103.6 93173820.6 80360444.4 5865202.5 13672355 7725818.1 18179239.5 119428672.7 20411837.3 15243962.1 7458396.8 10837181.3 10093456.8 8326892 9955542.1 11797013.5 8613943.4 10279883.2 81215604.4 12398037.8 11518363 8518768.2 14499738.7 6373141.2 93419608 85829919 23372732.3 23925713.8 95270539.3 99049667 7571427.5 7964072.7 7452680.8 13296364.3 10274345 13847625.7 12454908.1 15719915 13474465.5 13392747.5 16579683 95526044.4 9557790.5 56572458.1 27425685.5 7477257 9211494.2 7504782.1 72466280.7 15997503.4 103086853.9 7457231.6 10744872.6 11596093.6 9458403.5 29740086.3 6122844.6 7479964.3 83727276.2 2956094.2 9889375.5 7720557.1 79207732.8 10941174.8 3322154.6 10335060.8 7449004.9 15951915.2 20369205.9 7040461.8 10551733.4 11745926.3 9685803.8 96196403.5 104618170.5 28870231.8 15948380.8 90002646.6 89808529.6 7556104.5 23042162.3 16891990.7 7293256.1 8807446.1 1989577.1 4069197.2 16935038.2 7735159.7 12876034.7 39222048.6 5030337 34031480.7 9627897.3 5844520.3 1624586 51315773.2 7380747.9 9749121.4 13368685.3 6915556.7 111884450.8 103710083.6 33184865.9 73493328.4 19403457.1 15230319.1 15315447.9 75948571.6 9226016.9 6093929.8 9141940 16511420.7 0 11258029.1 0 10154023.6 15348412.9 3454778.4 12090236.3 9345630.9 12703099.5 14720536 9849232.5 112563799.9 84300148.9 14692604.5 28669629.5 106941298.3 109675901.6 13053433.4 11568374.6 9456478.8 14068696.4 12613653.1 10011109.1 11195333 85917202.8 7636141.9 11867797.8 17287390.3 13115884.7 15585875.1 12170447.4 12865149.7 11268682.7 9330718.7 11061955.2 0 13164309.6 100443914.4 85816065.4 6287093.9 27159619.8 69068248.7 15536489.8 8216606.6 15502615.3 7799730.2 4047720.6 6252368.4 7319289.3 5681486.9 7945568.2 8915465.9 19402305.7 76073795.1 10007093.5 10636548 15667583.6 11039780.5 94143297.9 96125119.3 16239695.9 9281451.2 205.0828_67 C00715;C03066;C03079;C03864;C03865;C04415;C05158;C05839;C05947;C06739;C07605;C10686;C16649;C16650;C16651;C16827;C17527;C20793 Pterin;2-Amino-4-oxopteridine;2-Amino-4-hydroxypteridine;3-Hydroxy-L-glutamate;3-Hydroxy-L-glutamic acid;4-Hydroxy-L-glutamate;4-Hydroxy-L-glutamic acid;Ethyl (R)-3-hydroxyhexanoate;Ethyl (S)-3-hydroxyhexanoate;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;L-erythro-4-Hydroxyglutamate;4-O-beta-D-Glucosyl-cis-p-coumarate;Bilobalide;Glycoperine;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;p-Coumaroyl-D-glucose;1-O-(4-Coumaroyl)-beta-D-glucose;1-O-(4-Hydroxycinnamoyl)-beta-D-glucose;Rengyol;3-Hydroxyoctanoate;3-Hydroxyoctanoic acid M+ACN+H;M+ACN+H;M+ACN+H;M+2Na-H;M+2Na-H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+ACN+H;M+2ACN+2H;M+2ACN+2H;M+H+NH4;M+2Na-H;M+2Na-H;M+2Na-H;M+2ACN+2H;M+2Na-H;M+2Na-H Multiple InChIKey=HNXQXTQTPAJEJL-UHFFFAOYSA-N;NA;InChIKey=HBDWQSHEVMSFGY-SCQFTWEKSA-L;NA;NA;NA;NA;InChIKey=GVRIYIMNJGULCZ-HOGNNMCYNA-N;NA;NA;InChIKey=MOLPUWBMSBJXER-IVSUPLQZNA-N;NA;InChIKey=OASKNPCLIHUTTL-UHFFFAOYSA-N;InChIKey=ZIWBCJXKYKOLJK-UHFFFAOYSA-N;InChIKey=LLPFTSMZBSRZDV-UHFFFAOYSA-N;NA;NA;NA 205.0828 67 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 205.0859_106.5 1018196.2 277432.4 1098666.6 2182701.9 720411.5 1352394.4 1013727.2 1195448.9 540336 924005 1420564.4 1261175.7 1332594.2 1132591.9 600972.5 1269063.4 1070382.1 1078972.7 377437 1091184.8 1582489.5 387287.7 991496.5 1200859.8 510320.7 2176890.7 655934.6 338702.1 735051.7 896410.2 1223179.2 597048.6 1408084.2 1243092.2 1531154 1049412 1620541.1 1275731.4 910003.1 1061370.5 713229.2 895812.5 787421.1 759504.4 1158012.1 1410934 1249566.6 819769.1 1112293.1 1647792.5 1218468.8 1176006.4 0 2351027 1178475.9 582809.4 0 990516.6 597312.8 1031223.9 1145600.1 843913.4 775900.4 1030048.5 776954.7 824651.8 1140134.7 1026713.7 900817 1073219.4 995326.8 569195 884732.3 933540.5 1685572.7 1732832 1573830 722194 1062557.8 944866.3 734828.4 567135.9 1328652 710368.4 1000743.1 642979 1166001.7 1344207.7 1197291.2 2474842.6 0 505326.9 1245670.1 1029836.9 1241270.6 852069.5 831502.4 528807.9 1509851 1126218.5 471934.3 446922.5 2174604.9 729619.3 623152.7 896580.4 725675 756259.9 1238495.4 1031041.3 840714.9 733361.9 1442733.5 1036029 969229.6 956878.1 1725118 1318164.5 902783.5 494141.1 1290917.4 1208940 1028031.3 913103.4 0 1195172.7 870783.8 1143307.1 1093171.4 1361721.8 0 655717.9 1397020.6 671521 1842809.8 1118501 805434 2312011.3 873841.3 1168476.3 776356.9 857806.7 1001933 1330605.9 999162.6 1460224.5 1001377.2 1707628.2 260246.4 936735.8 1415962.1 1039736.4 1531661.7 724167.8 817284 1350325.1 1045702.4 438598.9 1387695.7 2355111.1 890168.6 291339.8 1308448.4 896779.9 1167507.8 922229.7 1042421.7 696420.2 1377956.4 1301704.2 1495915.1 1232472.9 1289564.3 0 638584.8 1489331.4 945666.2 995935.5 421201.1 1034065.9 1437631.3 2049425.9 1598779.9 1378316.7 1270026.4 0 929914.8 991531.7 0 1213827.7 0 692770.3 1083198.4 870953.7 1436084.1 552806.9 1269240.9 1114000.7 536771.8 1105152.8 1467926.2 1377989.6 673690 3543260.3 951428.7 1029399.5 969451.2 887659.2 1287662.4 932452.5 1159357.1 1026156 815081.7 1331266.2 1139818.9 1064222.4 1235783.7 639178.9 1118789.3 1101452.6 0 985757.7 900098 783664 1277567.9 1076579.8 0 1367250.8 1096154.8 939407.1 1102779.2 988369.2 567575.2 888093.9 699783.3 1146415.2 961471.4 974288.9 1151579.2 970193 1289673.7 1468214.4 1247540.5 1115344.4 1073825.4 1278366.5 1044919.8 205.0859_106.5 C09921 3-Butylidene-7-hydroxyphthalide M+H Unique InChIKey=WNZQDUSMALZDQF-UHFFFAOYSA-N 205.0859 106.5 3 205.086_222.5 858085.7 699157 1064844.5 1862560.6 1645287.2 1144619.1 2519327.9 1618060.7 1677313.5 1698362.4 1745822.7 669501.5 1197014.4 2214629.9 1541283.8 404936.9 2078791.3 1089137.4 911460.5 1594631.6 1692877.2 1496424.3 1591961.5 615789.1 652043.7 2063842.7 1572725 690776.8 1216570.3 2154728.4 1523125.5 1911070.6 1024689.4 969484 3468241.9 1239982.1 1297785.5 1307825.1 1100099.2 741003.3 1075851.5 1847401.1 1274137.5 1490764.2 859961 1741226.3 1018231.3 2053028.4 989172.3 1299569.9 1092758.2 1042608 0 2199132.3 2178607.9 1096304.4 555268.5 1715463.3 1438301.5 1229648.1 1353294.5 1240190.8 1406594.3 900653.6 2056597.3 739131 1078442.5 1008165.7 1997967.4 1505189.5 1255897.5 447316.5 3184230.8 1164477.6 1910827.7 1576264.1 1249788.1 1175966.1 982300.7 1189282.3 1579745.6 2002924.5 1489993.1 690613.7 685540.7 1130635.1 907049.7 1009073.7 808843.4 2138352.6 388558.2 1840287.9 1403536.7 1650768.1 1625619.5 874221 958386 1846418.6 1820830.9 2400297.6 1629168 1576450.8 1835987.4 1300632.9 1826915.2 1269416.5 956270.4 510107.9 1571209.6 363845.7 1082138 1174063.7 834849.9 1010250.3 2021122.2 1387881.1 908326.2 1541258.2 1783499.9 1837818.4 1149190.4 1214482 1764033.8 3066455.3 0 832837.6 1993316.8 1978253.9 1340315.4 773820.9 0 440746.1 1560185.5 664231.5 897685.3 1613050.1 1078340.4 2158783.6 1251397 306560.5 1521302.4 445460.7 0 1416584.3 0 1423039.5 2022945.6 1792514.9 1869347.4 2108680.1 1064919.8 1498831.1 2209495.1 468826.7 1872324 1665968.9 2077189.6 1981484.7 2349979.7 872172.5 1726681.9 239659 712959.1 1637206.6 1413035.7 897587.8 1782968.6 1103852.8 1576882.4 1480105.1 1291279 1314367.6 1177965.4 0 917467.5 1494994.2 1568187.5 692595.3 1250410.4 720037.6 1177276.4 1641776.2 1229523.9 1727243.9 269024.1 0 1695849.7 1864470.1 0 476310.5 0 1923552.4 1100668.6 697521 1501542.2 1017463.3 2633894 1162016.1 956091.3 2282988.6 1560192 1280776 1091095.4 1923164.9 1306807 1977197.9 521479.9 1196265.6 1132393.3 340124.9 1140219 947759.8 1529349.3 1501912.2 1094557.4 0 2595431.1 941386.1 1336761 2127659.1 0 1266376.5 2292611.8 975106.8 1780931.5 1418985.5 0 775398.9 997601.9 1451168.1 465417 1357414 0 1324988.4 2516207.5 761345.7 1626992.3 790931.1 2140581.5 1597855.2 1178017.5 713697.7 1157254.4 865723.6 1864908.1 2094560.9 971046.4 205.086_222.5 C09921 3-Butylidene-7-hydroxyphthalide M+H Unique InChIKey=WNZQDUSMALZDQF-UHFFFAOYSA-N 205.086 222.5 3 205.093_46.8 304508545.8 819237.5 0 665373.2 1297502.2 0 671120.1 0 0 734172.1 545030 601864.6 0 0 528738.8 0 836828.9 1257123.8 0 0 919858.8 0 0 0 1256737.8 957123 733948 752191.2 1058917.1 507827.7 0 443991.4 0 524563.4 0 565967.2 654006.7 940877.3 1198771.8 1483343 1098602.3 0 1045622.4 1227424.6 687347.9 1197882.2 929613.1 659711.9 574932.7 584942 651831.9 0 0 4414210.9 2504009.2 4485292.7 3544034.6 7575011.4 8295693.3 2783987 7676032.5 3103288.2 2815204.2 3924192.9 0 0 6270286.8 1595801.5 7612743.9 7415178.9 2124129.6 2282029.9 3614556.6 5895538.8 1500378.8 0 2957124 3182257.1 3684203.2 0 3552490 5858491.3 3071706 2908496.9 6799129.5 6588167.9 6029840.4 4504313.8 9465736.1 5318908.3 8906085.4 0 0 0 4054983.8 0 8186360 3451732.7 6885046.4 5379108.3 0 4138840.7 3171151.7 2174026.3 4139876.2 0 0 1635344.6 6507304.1 2749289.6 3185383.6 4048990.5 3241093.9 3174835.7 4415112.8 5464617.9 0 6473072.2 2873606.9 8209387.1 0 1245259.6 4257680.8 2916698.2 0 5595022.1 7107065.7 4575288 7698187.8 5536010.4 4873738.3 4514283.3 6872820.7 3013309.3 5467120.6 4024467.6 8265117 2617090.6 6889923.1 4911666.1 5179739.1 8192009.7 3314062.9 4101607.7 17933795.5 6479412.9 0 0 0 3818078.3 5817042.1 3426413 4972731.6 1027797 7627158.5 9240206.7 1420828.3 7006397.3 3179244.1 9526487.9 3510995.5 11370498.7 3404047 5594899.9 4269205 6640299.3 4522729.8 4754513 5947247 11318655.8 8950594.4 8800785.4 6993351.2 3048582.4 2367389 6786093.3 1372636.6 3633690.1 5030012.5 2871932.8 4874974.7 3094416.3 6260173.1 7316556 7475448.1 0 4855873.3 4338458.1 7848117.4 0 3279272.6 0 4122415.3 6916976.4 5761788.1 2507793.8 0 2088536.1 4310679.4 1115600.1 1989874.2 2860591.5 9719419.9 7675123.4 2876847 4980120.2 5494438.8 1983784.6 0 3527551.4 4705468.3 0 0 9553878.4 2581312.9 6599464.5 4082570.7 5044840.5 3745498 0 26098203 2802830.5 3520142.5 4944470.8 6989513.3 6479522.5 4917771.6 5572569.6 3671095.1 2628759.5 5468022.4 0 3601482.2 3306382.7 7201961.8 5046600.9 3683569.4 6902948 4897338.5 5893064.5 7948291.2 8577648.4 3205250.6 2124331.5 4077016.4 4387991.2 5497278.7 205.093_46.8 C08244;C08246;C08247;C08337;C17474;C18842;C18843;C19635;C19758;C20354 2-O-alpha-L-Rhamnopyranosyl-D-glucopyranose;Neohesperidose;Robinobiose;Rutinose;Proacaciberin;Methylophiopogonone B;R1128C;R1128D;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 M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+H+NH4;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H Multiple InChIKey=VSRVRBXGIRFARR-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA 205.093 46.8 4;4;4;4;4;4;4;4;4;4 205.0932_109.6 1594811 392757.6 0 514352.3 528751.3 0 468539.3 0 0 493865.8 828492.8 1359724.8 0 0 598498.7 0 1151444.5 1393229.2 0 0 501726 0 0 0 646070.7 650830.8 682445.4 1194618.4 557842.3 587659.5 0 505920.6 0 593551.3 0 455346.5 530619 1271245.4 491062.3 380626.5 646091.1 0 460284.4 461989.4 674211.9 669565.2 922325.6 598494.1 425800 0 375576.5 0 0 773431.8 467827.2 412026.9 355683.3 455017.6 519511.2 853089.7 414578.5 399771.4 797542 382034.3 0 0 1367836.9 852998.2 463421 1492191.4 526590.7 449392.6 665073.9 400658.8 494767.2 0 570109.4 354981.9 559152.3 0 789557.7 662682.2 546710.3 833392.8 633326.8 1150230.1 349815.4 693708.6 1127440.1 1208623.8 432988.2 0 0 0 570792.3 0 498261.7 1591541.8 468178.8 1095862 0 298986.3 1185352.4 677881.4 829521.1 0 0 271149.4 463223.5 633914.1 782322.4 896730.3 1474164 1006249.9 541439.2 535956.3 0 1215463.6 466683.6 793121.2 0 157593 1038281.6 1069389.3 1107140.8 823826.8 537706.7 871921.3 234644 1386127.4 539863.8 514035.3 1011051.9 656517.2 638119.4 329657 891150.5 328203.7 325689.9 1118751.8 815242.5 826586.9 320316.4 638536.7 0 1087421 0 919395.6 0 340794.7 367617.3 410316.2 764464.5 285279 913953.2 282615.4 832207.1 248760.3 1125108.8 1092126.3 964581.8 1117885.6 373953.7 692334.3 332247.5 262892.5 1007861.5 813177 854145.4 955461.5 710120.8 710445.6 386971.5 274685 447802.1 394615.9 866012.7 1142809.7 1499552.4 259373.8 843185.5 379177.7 1089649.6 1354459.2 496665.7 0 691929.9 899806.3 963553.1 0 567066.7 0 1163459.5 856102.9 644302.6 1025067.9 0 1104803.3 958825.1 633388.8 544079.3 271492.6 1329382.2 636159 570137.7 1379771.9 723258.1 1087672.1 0 679648.2 388695.7 0 0 545772.6 759957.8 583969.4 1236803.1 1079771 800188.8 0 0 877232.6 858533.5 653042.3 668443.1 1023079.3 819864.3 687910.7 251198.7 1282990.4 1277296.6 0 984926.4 337517.1 445440.6 1349475.3 316856.8 387536.8 701798.8 616323.8 887971.2 1168126 1270684.7 346874.9 941554.5 270539.7 682619.8 205.0932_109.6 C04332;C08244;C08246;C08247;C08337;C17474;C18842;C18843;C19635;C19758;C20354 67-Dimethyl-8-(D-ribityl)lumazine;2-O-alpha-L-Rhamnopyranosyl-D-glucopyranose;Neohesperidose;Robinobiose;Rutinose;Proacaciberin;Methylophiopogonone B;R1128C;R1128D;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 M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+H+NH4;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H Multiple InChIKey=SXDXRJZUAJBNFL-UHFFFAOYSA-N;InChIKey=VSRVRBXGIRFARR-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA 205.0932 109.6 4;4;4;4;4;4;4;4;4;4;4 205.0932_293.6 0 2651674.3 0 1687543.9 3419437 0 2693595.5 0 0 3140390.1 3498709 4545031.1 0 0 3996094.5 0 3505227.3 3027491.4 0 0 3967392.4 0 0 0 1418401.4 4165387.4 4037679.6 2629607.9 2983432.4 0 0 3900880.3 0 2978220.4 0 2455522.2 2094055.8 3992804.9 3376053.9 3442146.2 4091072 0 3128075.8 4211355.4 3695327.1 1655567.7 3037763.8 1817397.3 0 3929816.7 3542274.2 0 0 3604910.4 1755846.7 2287061.3 1899916 0 3922248.5 3625396.1 1592460 3388776.5 2346385.9 0 0 0 2476888.5 2312672.8 3021975.7 1936196.3 2442601.1 2211055.8 3092750.1 3634240 3180269.3 0 4779875.5 3596002.2 3837043.3 2648967.3 4418392.9 3876482 3509323.1 0 3959451.1 3632823.9 1961547.8 3462703.2 3657698 3609645.7 3169640.6 0 0 0 3173130.7 0 2453163.7 4055348.8 4132111.8 3519439.9 0 4258879.4 4360778.3 2460541.7 2917180 0 0 3981983.7 1898291.8 2888900.9 3937365.2 3705496 3798857.3 3604861.9 2345492.4 2687189.4 0 1194199.7 3887350.2 4072370.5 0 3958781.3 3793934.5 4251177.8 2474616.9 4104088.7 2481669.1 2782752 0 2261174.5 2956052.8 2906745.7 3230039.2 3900706.4 2011030.4 3006806 3062668.8 2753185.8 3571064.2 3563501.9 3148613 2531543.9 3802668 2263641.8 0 3074452.7 0 5547562.9 0 795124.9 1998683.7 1095886 4063196.1 3228678.4 2701966.1 3120234.9 3235475.7 0 3597647.5 4112098.3 3654094.3 3302532.1 3162727.7 2325371.6 2618307.1 3983667.7 3781362.9 3682078 3544740.9 2739488.2 4167268.1 3672172.5 3391828.2 2779811.7 3361546.9 4118355.3 3750405.2 3625851.3 4043546.7 1915855.5 3328835.5 2187802.1 3829122.6 4146229.2 0 0 4081646.1 3082670.9 4133424.1 0 3283536.1 0 3833919.5 2493063.8 2590540.4 2310954 0 4197079.2 5067127.6 5187813.5 4319236.4 4732631.1 0 3288037.6 1344838.6 2953343.9 3047421 3609563.9 0 3530682.8 2770622.4 0 0 2160262 0 3100129.2 3411034 4266450.2 4089651 2342979.7 0 1675541.1 4408862.3 3295977.5 3917746.7 4104919.1 0 0 3319043.7 2924057.7 3224703.7 0 4284324.7 2142805.7 3037061 3316103.2 2709567.6 4214008.2 4061021.9 3675278.6 3274196.8 3267381.7 4000332.3 4383937.1 4302077 4117976.2 3463673.8 205.0932_293.6 C04332;C08244;C08246;C08247;C08337;C17474;C18842;C18843;C19635;C19758;C20354 67-Dimethyl-8-(D-ribityl)lumazine;2-O-alpha-L-Rhamnopyranosyl-D-glucopyranose;Neohesperidose;Robinobiose;Rutinose;Proacaciberin;Methylophiopogonone B;R1128C;R1128D;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 M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+H+NH4;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H Multiple InChIKey=SXDXRJZUAJBNFL-UHFFFAOYSA-N;InChIKey=VSRVRBXGIRFARR-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA 205.0932 293.6 4;4;4;4;4;4;4;4;4;4;4 205.0972_46.4 2059028112 2018937986 1840091041 1854456489 3133446055 2802576320 2814785773 3180943864 2752531406 2220089147 2794709712 2419696001 2905124003 3110044744 2947268887 2735078231 2727051097 3878773769 3312068107 2932446407 1963223859 2934337664 2575505103 2979756315 2741651784 1915691328 1850141113 2644912579 2980702482 2811554735 3289131005 3335611869 2198433255 1890750124 4775933096 1957869875 3185058806 2491605705 3696458475 3546772586 2317439749 2621156185 2853331849 2726516892 2438819499 2977970396 2962490322 3031740838 1668644820 1674428370 2174721498 2085330026 2020164267 2035187497 3048156399 2588431354 2833194732 3027660688 2822651079 2995683306 3650318674 4223471921 2402935181 2994145576 3508879730 3449607161 3257587736 2421926025 2875404558 3088280097 4174668162 2557524861 2078719797 2856312966 1878441464 1900524878 2284712848 2469471759 2498057338 3356399843 2140734942 3167112561 2961611741 2001392416 2976977991 3166238745 2819397215 2189870091 3245324702 2211787516 3552579712 2163492187 2893807901 2733993805 2490139331 2441247336 2207625859 1682350905 1674026980 2037156093 2069929262 1859731038 1794054802 2384464508 2150381763 2220325356 4202400608 2866832756 2412923938 3207867934 3171739598 2646238393 3317391316 2911084803 2749823013 2311592793 2816094962 2894386701 2674411885 2587138383 3079948487 3429118749 3481810517 1861610114 2794657007 2383158197 3303006919 3064269255 2552197090 2967831514 2685759566 2431110843 3907427508 3609413895 2704653440 2074418627 3598219525 481727287.3 2625479493 2545275321 3250625264 2765507473 3184025266 2712190222 3040824152 2825630517 2334101774 2319131150 2479742428 2117317032 2352093650 1175650330 2543632172 2505672107 2228540813 3299947552 2590322557 2817626727 2557382347 3433264133 2827846381 3748190619 2520171500 2401939639 3920190287 3381449778 1985618552 2433468710 2372741724 2672135036 2394015378 2819877434 2740783247 2250489097 1408619081 3338069111 2662397899 3440393004 2471698601 3130062018 2581852722 2646608785 2623965190 2722900434 3872693434 3193082329 3313820911 2821788860 2669689088 3631398158 3112205924 2648541155 3113995187 4302624280 2935406140 2808452616 2417668816 1534855464 2083490867 2402729309 2079813082 1984890120 3405841990 2726290924 2908669832 3880019251 2557804827 3211059150 2991686732 1966322278 2220505560 2255412936 2793461897 3857937028 3127083720 2828009620 2833583614 2341485969 2010061324 2934479451 2883824863 2632995771 2096576818 2051861304 2678720016 3611011203 3231422491 2976061338 2479657491 3087233040 2365335161 2787246283 2064062916 2582563886 975392130.5 2642759878 2398499518 3446501703 2128353334 3109307981 3175253934 4188598296 3065987336 1936831707 1863333790 2293285729 2143887521 205.0972_46.4 C00806;C00806;C00806;C00806;C00806;C00806;C00806 Idazoxan;Ethotoin;L-Tryptophan;Tryptophan;(S)-alpha-Amino-beta-(3-indolyl)-propionic acid;Vasicinol;Pyrrolo(21-b)quinazoline-37-diol 1239-tetrahydro- (R)-;D-Tryptophan;Nirvanol;Tryptophan;alpha-Amino-beta-(3-indolyl)-propionic acid M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=CBUUWFVFZSZOAK-UFBFGSQYSA-N;InChIKey=CBUUWFVFZSZOAK-UFBFGSQYSA-N;InChIKey=CBUUWFVFZSZOAK-UFBFGSQYSA-N;InChIKey=CBUUWFVFZSZOAK-UFBFGSQYSA-N;InChIKey=CBUUWFVFZSZOAK-UFBFGSQYSA-N;InChIKey=CBUUWFVFZSZOAK-UFBFGSQYSA-N;InChIKey=CBUUWFVFZSZOAK-UFBFGSQYSA-N 205.0972 46.4 1;1;1;1;1;1;1 205.1195_50.9 22782284 0 17298178.9 0 0 18354752.2 20241449.5 15769852.9 17041779.1 23941161.3 2503042.8 36660516 29470032.6 30483307 27709008.3 158881566.8 0 22877856.9 35743929.7 11253268.1 15096267.2 18509837.9 21703740.8 40741365.8 6693639.3 12812512.5 3388043.5 32808800 15881167.6 30008160.8 35703957.2 71970.4 0 16097568 24099986.4 14385683.9 0 13851489.6 19338727.9 33136462.2 0 25919858.9 20020182.9 28585962.8 27542862.5 44126166.9 27049511.3 12064397.7 1642358 4126781.5 37443834.3 10811964.8 11802222.2 34897095.5 16388806.8 5124721.9 0 24692051.6 0 28070488 25715200.5 24046298.7 20076563.7 22047913.4 26721230.9 26621681.3 15959871.5 12677044.8 16349333.2 30324228 8054606.1 26921885.9 5666817.1 20677319.1 17695035.1 12245427.5 30546551.8 18788296 24957096.6 34511832.5 13335840.7 62951071.7 34895922.8 13178674.6 30041449 18077147.8 28433535.3 18691145.7 24026266.4 22160264.3 0 9260574 15637989.1 20913834.2 18236866.9 21826560.5 18634814.6 7178048.8 5456755.3 14562821.3 7713395.8 6234805.3 7308431.3 19165787.3 26105830.8 16873983.6 40268160.4 27031472.9 13379059.7 0 24633786.5 8429107.6 28388645.2 44267362.1 22525482.6 18369248.5 26534778.2 27377735.4 17591800.5 2967478.3 84739049.6 30157982.7 7242894.3 0 0 14001403.8 53260279.3 14278625 33463401.8 18535981.9 0 17598957.2 25727333.7 25355311.3 13415513.5 3514519.7 19241341.5 10037631.7 5595472.5 14359268.5 2153911.1 8066487.8 14644254.2 12114409 29838428.9 35085574.2 18937561.9 10689595.4 30102890.3 2360652.5 14029310.6 0 22106856.8 18533774.8 11807136.3 21775695.9 5486736 37139973.8 10101595.1 9630115.8 0 22685941.7 18883965.3 7615431.6 43462693.6 15768030.8 17723732.9 7980046.1 9701057.9 24009318.4 18322675.1 24863534 11654170.8 21657451.6 2489597.4 41820815.7 29127710.3 36885537.4 20107938.6 10713295.9 0 28421651.7 0 25365084.6 39871855.8 0 48477883.5 29820276.2 16351126 26008497.7 0 22336428.8 38728077.4 35473853.5 41596438.3 0 11513760.1 0 10320660.4 6364148.9 5132289.2 5040598.5 5036694 0 7316359.5 10569290.3 3682784.1 8973488 9356376.3 522919698.5 8335723.2 8591792.5 5652548.8 10984161.9 78177673.7 6808047.2 39440879.8 7695884.6 5256598.5 37423798.1 0 4674272.5 5173088.3 5534140 4573259.1 3367751 5659822.7 60888216.6 4652274.4 7229711.1 7485327.2 5968662.6 5205804.3 5559499.6 0 7714433.4 5617016 3833978.8 473950501.8 4397454.9 3289189.7 6407772.8 6907331.7 3383522.5 3701792.5 4808838 8439993 205.1195_50.9 C03955;C04210;C07642 N6-Acetyl-N6-hydroxy-L-lysine;N6-Acetyl-N6-hydroxylysine;N5-(L-1-Carboxyethyl)-L-ornithine;Triethylenemelamine;Trisaziridinyltriazine;246-Tris(1-aziridinyl)-s-triazine M+H;M+H;M+H Multiple NA;NA;NA 205.1195 50.9 3;3;3 205.1265_48.6 152767967.3 51040536.1 54030802.4 53814669.5 121516214.5 105871003.2 129939609.8 82924006.4 169543602.8 260611210.5 135046995.3 152345186.7 129440950.2 76266896.9 127489261.5 88445440.8 97276430.8 149149530.4 170921724.4 141625387.8 143967538.4 157013521.3 114142151.5 92152484.1 139995383.9 55980994.7 52533451.7 62486574.3 153049282 113618750.1 116840965.5 82621212 90711422.4 157200101.4 98704611.3 91262792 87935706 133866618.5 86012655.1 141078867.7 74265724.8 145280760.1 122328108.3 128116602.5 283366399 98997121.4 87833414.3 68568571.9 50944372.7 52741800.1 49834101.5 55891834.7 70838857.7 68399235.9 175609820.5 103152835.7 112026622.6 109322407.2 87729149.1 125686534.5 117368894.4 137179807 92462277.4 154937104 119868601.4 220759094.7 57338083.9 124588630.3 106144412 237528802 99478138.5 131683708.5 111413717.4 162831050.5 61925032.2 60123162.6 169239610.4 127615891.8 135492989.6 182607578.5 84692820.7 194448693.6 151560395.3 67481146.3 180169394.7 57161744.3 189520538.1 102040500.5 118917583.9 129359414.8 55866292.8 75126536.7 40983553.9 138067687.2 77943601.9 117187400.9 146956796.4 48066020.6 45741186.3 47015999.1 45759121.2 47252208.1 46250602.5 123935653.8 217938161.8 200845502 131924542.5 120733859 113097025.1 134303853.1 150021129.2 107545501.2 170750637.7 108486526.7 213278910.2 150035593.2 104373404.1 84687518.4 136051753.7 126739538.3 60853391 98045276.6 72148445.3 48878095.2 171335128.5 187175453.6 148097829.9 61733119.2 203937623.5 102856368.9 108255594.4 123919249.7 92905960.6 111683277.6 102195136.1 132828504.1 93237003.1 148145601.3 129562803.1 109089245 92948016.4 182847030.7 76656258.4 65978564.5 111546162.4 246340770.8 66811614.4 64353495.8 63481787.1 51758973.5 73742583.1 36031146.5 115534935.1 97184162.6 146274807.1 77336715.4 71914984.6 77910098.6 70908634.8 102326352.8 116402477.9 107451762.8 89579407.9 101258253 119185144.7 174654022.8 150170735.2 78856724 83074106.3 90021953.4 113398093.6 139124681.5 115623310.2 70957472.7 44884378.5 133897832.9 126670345.8 129754541.8 229394107.9 106188349.7 104544836.6 140582332.6 68416501.1 150692884.6 123599741.6 102397774.2 251477120.8 112261695.3 210972551.4 97053302 84878437 116280778.8 143283602.5 139970948.3 260484855.9 93785851.9 67489056.2 45988248.6 54859261.7 48773317.1 49195833.9 45357703.2 168013573.8 87536951.7 128128694.4 178289029.6 83437031.5 109824021.6 175925683.7 116029276.4 116909217.3 117652947.8 112133272.3 106315089.8 123359678.6 198132377.1 225597870.6 214549580.9 73363092.6 130638028.3 169807949 96476768.3 54006659.4 52121500.8 104337591.6 134185052.2 156635562.3 101412987.1 144056829.4 112427743 211744858.2 82637508.2 85606201 128027534.2 65348942.7 168976679.1 72023039.5 143248925.9 109976117.5 83032340.3 82708499.6 91089716.9 126028540.7 45008853.8 42333491.4 42421074.4 103280426.8 205.1265_48.6 C04083;C08435 N6-(delta2-Isopentenyl)-adenine;N6-(3-Methylbut-2-enyl)adenine;6-(gammagamma-Dimethylallylamino)purine;N6-Dimethylallyladenine;Triacanthine M_[+2];M_[+2] Multiple NA;NA 205.1265 48.6 2;2 205.1516_51.2 5794217.8 5087988.8 0 5291477.4 7855387.3 19567550.9 7866468.9 22615524.4 7801656.2 12736403.1 7500496.1 12433036.5 8253249.1 8078724.7 11098994.6 17164679.5 9601806.4 15513000.7 7655741.6 7112088.3 4587846.6 7019638.7 10869877.4 7887732.1 13725831.1 4544380 4423401.1 5995341.4 6473019.6 6210639.2 20547755.8 7449314.9 5021667.3 5503331 19694534.1 4328193.2 7437744.3 17377222.5 14997214.4 15073925.9 4940566.6 5968607.5 6955748 15056969.5 5565739.6 12654221.1 7671967.3 10722939 3742533.5 3607661.1 4375192.1 8222182.7 8953428 7920296.2 13802268.9 6183113.2 0 7493888.6 6406647.8 14017468.7 10965541.9 9882389.5 13923453.6 7116700.2 7955934.7 7436711.8 16885195.8 5676796.6 6875680.4 6868634.3 8991142.8 13447306.2 8839978.4 7115622.3 6014306.4 6876664.8 5733719.5 6333258.1 6240601.1 12503309.4 5391641.2 15447794.5 10849105.9 8840606.4 0 7878447 6775713.8 9709047.3 12143852.6 8959151.2 36618355 5389596 7419416.6 7297353.8 11028886 7388916.2 6737656.2 4828408 4979846.2 6203540.7 5143762.5 4243017.6 4159587.9 9878257.6 4497102.9 5516563.1 16777080.5 8805890.7 9374889.8 21964461.2 8992865.1 11088402 13764122.1 7517542.3 6593022.4 6340449.8 7109077.7 7542279.8 6521345.1 6128075 7146992.3 7633907 10926089.3 3409796.1 0 5219956.2 14803151.5 14351544.5 6416170.5 15014195.8 0 4443855.9 17619267.2 14126010.5 16232948.4 6068815.7 7649187.9 0 5604442 9345283.6 14328190 23362904.6 7884218.3 7774317.2 20912879.7 11244754.6 5663718 6133645 11245447.8 5545838.8 8298552.8 1956401 11144229.4 5715389.7 5440183.4 8642078.9 9140755.5 11030261.4 12009885.2 9518975.6 16130602.4 17840149.6 5444308.7 5668866.4 10275121.5 13861518.6 4266806.6 5950119.7 5080944.8 14829721.1 20586689.7 7639624 9574668.1 10078628.9 2215553.9 8423440.6 5687086.5 10274791 5782928.8 10672911.3 0 5823887 12385415.4 12964232.2 9613351.6 0 8066860.5 25816205.2 0 19946134.5 0 10317372.8 7811740.7 12008678.6 14574962.2 5012415.6 5526601 0 4423933.8 5965607.5 4730150 4929908 16449144.2 4941471.4 11508601.5 9476479.3 9631672.1 8211930 17199109.1 4493009.3 6758747.9 5483088.6 11830930.1 10582993 14624942.8 7955631.1 7865144.7 14071459.2 15240946.9 19945743.3 0 6859214.8 5239579.3 6007587.1 12479977.2 17695131.2 0 9342896.2 0 8271413.8 6127775.5 0 8774173.6 5320133.4 0 5158010 11602946.3 11918624.2 4112018.5 10609859.2 13662136.4 25043529.4 6636573.9 3606926.2 3391662.3 3871020.9 4338687.9 205.1516_51.2 C00695;C01558;C04661;C15033;C17644;C17647;C17649;C17650;C17654;C17657;C17667;C17668;C17726;C17727;C17737 Cholic acid;Cholate;3alpha7alpha12alpha-Trihydroxy-5beta-cholanate;3alpha7alpha12alpha-Trihydroxy-5beta-cholanic acid;Bile salt;Bile acid;3alpha7alpha12beta-Trihydroxy-5beta-cholanate;3alpha7alpha12beta-Trihydroxy-5beta-cholanic acid;Hydroxystenozole;17alpha-Methyl-2H-androsta-24-dieno32-cpyrazol-17beta-ol;Ursocholate;Ursocholic acid;3alpha7beta12alpha-Trihydroxy-5beta-cholan-24-oic acid;3alpha7beta12alpha-Trihydroxy-5beta-cholanic acid;7beta-Hydroxyisocholic acid;7-Epicholic acid;alpha-Muricholate;alpha-Muricholic acid;5beta-Cholanic acid-3alpha6beta7alpha-triol;3alpha6beta7alpha-Trihydroxy-5beta-cholan-24-oic acid;Hyocholate;Hyocholic acid;Iocholic acid;gamma-Muricholate;alpha-Hyocholic acid;3alpha6alpha7alpha-Trihydroxy-5beta-cholan-24-oic acid;6alpha-Hydroxychenodeoxycholic acid;Vulpecholate;Vulpecholic acid;1alpha3alpha7alpha-Trihydroxy-5beta-cholan-24-oic acid;beta-Phocaecholate;beta-Phocaecholic acid;(23R)-Hydroxychenodeoxycholate;Bitocholate;Bitocholic acid;Avicholate;Avicholic acid;Haemulcholate;Hemulcholic acid;3alpha7alpha22-Trihydroxy-5beta-cholan-24-oic acid;beta-Muricholate;beta-Muricholic acid;3alpha6beta7beta-Trihydroxy-5beta-cholan-24-oic acid;5beta-Cholanic acid-3alpha6beta7beta-triol;omega-Muricholate;omega-Muricholic acid;Allocholic acid;Allocholate;3alpha7alpha12alpha-Trihydroxy-5alpha-cholanoic acid M+2H;M+2H;M+2H;M+2ACN+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H Multiple InChIKey=BHQCQFFYRZLCQQ-OELDTZBJSA-N;NA;NA;NA;InChIKey=BHQCQFFYRZLCQQ-UTLSPDKDSA-N;NA;NA;NA;NA;NA;NA;NA;InChIKey=DKPMWHFRUGMUKF-CRKPLTDNSA-N;InChIKey=DKPMWHFRUGMUKF-NTPBNISXSA-N;NA 205.1516 51.2 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 205.1588_29.6 0 0 0 0 0 2760672.9 1732970.7 14395639.3 1309211.8 7702483.2 22094952.8 7052570.4 0 0 5323501.3 6497143.1 4388675.9 13298933.9 7208162.7 0 3288805 1831399.9 1106603.4 7141977.4 15185958.9 0 0 4537492.7 2157841.2 20214760.9 11247478.7 1704016.8 8500463.9 2079425.7 10836443.9 7065403.3 6960148.5 14762996.5 14879607.7 7937115.6 0 2584113.5 2677624.1 10388592.1 1937330.1 2179515.7 2187978.7 6749399.7 0 0 3034791.6 3374899.7 0 0 2443227.4 2855625.3 0 0 0 0 808174.7 7710531.1 0 0 0 6053485.7 0 0 2630990.3 3470606.7 6218176.3 22517643.7 0 1276744.4 0 846514.9 0 2263475 5659417.5 5507433.8 5326316.9 0 0 2770497.6 14840475.2 4755155 3920592.5 0 12923596.1 11669232.4 0 7065799.4 915294.9 0 12472009.6 4394237.3 5093392.9 0 0 8466761.6 1985060.1 0 0 0 3675428.3 1438051 0 0 2737959.9 0 0 13433805.6 10531882.4 1264680.6 9603347.9 0 5981419 6830840.4 0 0 0 9013043.3 10756898.6 0 0 1932357.8 175987.6 17780278 3490898.3 12745686.9 0 5018057.1 14006214.6 8918238.9 17619136.4 6256092.4 8678727.2 0 1719779.6 837482.1 14769904.6 12599578.2 6806841.7 0 12518367.6 7975333.3 0 0 0 6698075.6 0 0 3640056.7 4118691.4 0 0 0 0 5879332.5 0 0 0 4348356 1692554 12091710.6 2509782 2963957.7 0 8190237.1 2188645.5 0 12347035.6 0 0 0 9934255.2 6867533.1 0 0 0 5991526.6 6821195.7 8295189.3 25506094.3 0 0 0 0 0 0 1167100.5 0 4693131.9 0 3074544.7 0 0 0 5126660.8 5511463.5 0 0 0 0 0 13988044.5 0 0 16612894.3 6875125.5 2497613.4 3941588.5 2995737.3 1363248 0 0 4338855.6 2176494.3 0 0 5547491.7 3495646.8 0 0 0 0 10836802.3 2064364 0 2087913.2 0 0 0 7563486.5 372056.5 1137609.9 0 0 10722921.9 8340915.9 19681609.8 0 2754185.7 0 0 0 9151302.3 205.1588_29.6 - - - - - 205.1588 29.6 4 205.1951_27.2 0 0 0 9638614.9 3864111.5 0 3162822.8 0 3980566.3 0 0 823782.9 0 0 0 0 0 0 2748960.2 0 0 6031369.5 2372251 0 0 0 5427396.8 0 0 4346490.6 0 3823299.4 4173567.6 0 0 0 0 0 0 0 3027945 4334866.2 1536177.4 0 0 0 3211534.3 0 2862463.3 0 0 6467627.2 5842502.8 5497792.7 1897042.7 1732227.1 0 2504433.2 0 0 2902449.8 0 0 0 0 0 2687248.2 0 2457761.5 0 3149539.7 0 0 3212986.7 4527674.9 3488460.5 0 0 0 0 0 2062931.9 0 0 0 0 1407689.4 0 0 0 0 0 0 0 3896056.7 0 0 8055612 8139711.1 4937119.9 0 0 4396528.7 0 0 0 0 0 4244240.6 0 0 0 0 0 0 0 2580455.1 2425696.3 0 0 0 0 0 0 0 2761009 0 0 0 0 0 0 0 2431822.6 0 0 0 487809.2 3045113.2 3052174.1 0 0 0 0 0 0 6223146 0 8728721.9 4494795.9 4052450.5 3706496 0 0 0 0 0 0 0 0 0 0 3431731.1 2344411.8 0 0 0 0 2101200.6 2602159.5 0 0 0 0 0 0 2692182.5 0 4578233.7 0 0 0 0 0 0 0 0 5003824.1 0 2354853.3 0 0 3223359.9 0 2520063.3 0 8600494.5 6536824.7 9710044.6 6907787.4 7693367.3 7430398 0 0 0 0 0 0 0 4238315.4 909484.5 0 2007873.7 2700825.9 0 0 0 0 0 0 0 2387355.4 6151135.7 5853214.8 3029846 0 0 0 0 1062207.3 0 0 0 1942087.8 2019018.3 3285217.3 0 0 3287853 0 0 0 0 4483995.3 0 0 0 205.1951_27.2 C01841;C01860;C02004;C06394;C09625;C09629;C09630;C09635;C09637;C09639;C09647;C09648;C09665;C09666;C09672;C09684;C09691;C09699;C09718;C09723;C09740;C09749;C09750;C12142;C16028;C16141;C16142;C16269;C16775;C16776;C16814;C16815;C16829;C17065;C17088;C17094;C17120;C17277;C17505;C19619;C19708;C19734;C19735;C19736;C19737;C19738;C19740;C19741;C19742;C19747;C19748;C19749;C19751;C19752;C19753;C19754;C19908;C19973;C20159;C20161;C20162;C20163;C20173;C20174;C20175;C20177;C20178;C20179;C20180;C20182;C20272;C20273;C20274;C20275;C20476;C20477;C20478;C20480;C20486;C20724 Pentalenene;Trichodiene;Aristolochene;()-Aristolochene;delta-Cadinene;()-delta-Cadinene;beta-Cadinene;beta-Caryophyllene;Caryophyllene;(-)-beta-Caryophyllene;alpha-Cedrene;alpha-Chamigrene;beta-Chamigrene;(-)-beta-Chamigrene;alpha-Copaene;Copaene;(-)-alpha-Copaene;alpha-Cubebene;beta-Cubebene;alpha-Farnesene;(3E6E)-alpha-Farnesene;beta-Farnesene;(E)-beta-Farnesene;Germacrene B;(EE)-Germacrene B;(EE)-15-Dimethyl-8-(1-methylethylidene)-15-cyclodecadiene;Humulene;alpha-Humulene;Isocaryophyllene;Longifolene;beta-Santalene;(-)-beta-Santalene;beta-Selinene;Thujopsene;(-)-Thujopsene;alpha-Ylangene;Zingiberene;alpha-Zingiberene;Vetispiradiene;(-)-Vetispiradiene;(-)-Premnaspirodiene;Amorpha-411-diene;()-Germacrene A;()-(R)-Germacrene A;(-)-Germacrene D;()-epi-Isozizaene;beta-Bisabolene;beta-Sesquiphellandrene;(-)-beta-Sesquiphellandrene;gamma-Bisabolene;(Z)-gamma-Bisabolene;alpha-Cadinene;gamma-Humulene;Sesquicarene;alpha-Bergamotene;beta-Elemene;beta-Gurjunene;()-Valencene;Cyperene;(-)-Cyperene;()-Germacrene D;5-Epiaristolochene;()-5-Epiaristolochene;5-epi-Aristolochene;()-5-epi-Aristolochene;(-)-alpha-Gurjunene;(-)-endo-alpha-Bergamotene;()-alpha-Santalene;()-endo-beta-Bergamotene;(-)-gamma-Cadinene;()-alpha-Barbatene;()-Cubenene;()-delta-Selinene;Germacrene C;(E)-gamma-Bisabolene;(E)-alpha-Bisabolene;(S)-beta-Bisabolene;(S)-beta-Macrocarpene;cis-Muurola-35-diene;cis-Muurola-4(14)5-diene;()-beta-Chamigrene;()-beta-Caryophyllene;7-epi-alpha-Selinene;(-)-7-epi-alpha-Selinene;(2S4aR8aR)-4a8-Dimethyl-2-(prop-1-en-2-yl)-12344a568a-octahydronaphthalene;alpha-Guaiene;Viridiflorene;5-epi-alpha-Selinene;5beta-Eudesma-311-diene;(2R4aR8aS)-12344a568a-Octahydro-4a8-dimethyl-2-(prop-1-en-2-yl)naphthalene;8a-epi-alpha-Selinene;(2R4aR8aS)-12344a568a-Octahydro-4a8-dimethyl-2-(1-methylethenyl)naphthalene;()-gamma-Cadinene;delta-Guaiene;alpha-Bulnesene;Bicyclogermacrene;7-epi-Sesquithujene;()-7-epi-Sesquithujene;Sesquithujene;()-Sesquithujene;gamma-Curcumene;(-)-alpha-Cuprenene;(-)-delta-Cadinene;(1R8aS)-47-Dimethyl-1-(propan-2-yl)-123568a-hexahydronaphthalene;alpha-Muurolene;()-alpha-Muurolene;gamma-Muurolene;()-gamma-Muurolene;beta-Copaene;()-Sativene;Delta6-Protoilludene;(4aS7aS7bR)-3667b-Tetramethyl-244a5677a7b-octahydro-1H-cyclobuta12-eindene;(-)-alpha-Isocomene;(1R3aS5aS8aR)-13a45a-Tetramethyl-1233a5a678-octahydrocyclopentacpentalene;(E)-2-epi-beta-Caryophyllene;2-epi-(E)-beta-Caryophyllene;Valerena-47(11)-diene;(4S7R7aR)-37-Dimethyl-4-(2-methylprop-1-en-1-yl)-245677a-hexahydro-1H-indene;7-Epizingiberene;(5R)-2-Methyl-5-(2R)-6-methylhept-5-en-2-ylcyclohexa-13-diene;()-Thujopsene M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;InChIKey=FUCYIEXQVQJBKY-ZFWWWQNUSA-N;InChIKey=USDOQCCMRDNVAH-UHFFFAOYNA-N;InChIKey=NPNUFJAVOOONJE-WDZFZDKYNA-N;InChIKey=IRAQOCYXUMOFCW-OSFYFWSMSA-N;NA;NA;NA;InChIKey=XUEHVOLRMXNRKQ-UHFFFAOYNA-N;NA;InChIKey=CXENHBSYCFFKJS-VDQVFBMKSA-N;NA;NA;InChIKey=FAMPSKZZVDUYOS-KXWHQPPKSA-N;NA;NA;InChIKey=PGBNIHXXFQBCPU-UHFFFAOYNA-N;InChIKey=YOVSPTNQHMDJAG-UHFFFAOYNA-N;NA;NA;InChIKey=KKOXKGNSUHTUBV-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA;InChIKey=PHWISBHSBNDZDX-UHFFFAOYNA-N;NA;InChIKey=QMAYBMKBYCGXDH-KKUMJFAQSA-N;NA;NA;NA;NA;NA;InChIKey=QEBNYNLSCGVZOH-UHFFFAOYNA-N;InChIKey=RTBLDXVIGWSICW-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=XBGUIVFBMBVUEG-PFONDFGASA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=WRHGORWNJGOVQY-KKUMJFAQSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 205.1951 27.2 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 205.6327_24.6 2665919.1 0 0 0 1800101.3 1181644.1 1109328.2 298740.4 890830.1 1130536.3 1437855.6 3677700.7 957292.1 1116251.3 503142.5 2495295.4 138278.1 1247720.2 2542578.7 2735005.2 913714.6 475497.8 727742 3194564.2 783393 401885 0 2210883.6 1498845.4 2038857.4 1902512.4 89112.5 5104923.4 1689755.8 4236059.4 4350943.5 1054084.3 1066831.4 1494944.5 1933466.2 1658158.5 1030257.6 2599255.5 1115901.9 1697913.4 3099238 1387878.3 239688.8 0 1547468 439831.9 481686.7 0 0 754816.4 374499 1340740.9 1632412.7 1790631.6 1932858.1 5311857.5 1220590.5 2669904.2 860530.2 2448406.1 1572457.3 1062190 1859821.3 1668931.2 1638505.4 1038916.8 1988970 1375468.9 1768277.6 225636.3 2029891.6 1711266.7 630775.6 3669967.6 2101567.6 1989125.3 3866122 669359.1 1040752 1190430 1425607.7 1175289.2 2457040.7 526306.3 1159003.3 822033.7 6097363.8 913562.4 1179436.2 1280698.1 2315091.3 1497042.9 229544.7 0 359290.4 0 0 0 831773.1 1414288.7 1790336.7 2240675.5 1114891.5 253379.6 398763.8 3056491.7 2223687.9 741129.4 1777390.9 1068051.6 1554625 1656943.5 540683.9 5011255.4 2077305.1 1054788.6 605358.2 2698104.7 0 2504164.7 2268485.8 13245.5 1785398.1 1358205.4 999933.1 3592799.4 1831207.5 954856.2 4752022.7 1866985 1363717.1 2907647.3 742085.6 1171905.5 485751.2 1586938.4 1484681.5 3578559 2833340.5 1140929.6 1725312.3 0 0 1272864.6 1326527.2 2240405.9 0 1381343 1414099.7 378450.1 1037841 315729.3 1692051.8 1159264.6 2489325 1835957.2 1128208.2 1958164.1 3616420.4 3698948.7 22760.5 1261835 2019033.6 163581.9 352416.6 1077979.5 1506448.2 778711.3 0 0 3402385 4882404.8 2295672.9 1514431.8 1240304.6 1292105.9 997168.8 1656505.6 1690490.1 1639494.9 1922894.9 462324.5 1665938.9 1262640.7 1681347.8 4755718.2 2043827.7 3781675.4 1559813.6 1375801.2 1469432 1654306.6 0 3266797.2 857303.9 37888.1 420433.8 1452688.1 520903.4 1357476.4 2403598.1 243429.1 773360.9 843104.9 1147865.7 2600817.7 1079494.1 3334959.7 2530719.9 1376453.3 624861.8 217133 1632393.3 2546841.1 1394401.3 911248.2 2653746.7 0 0 2112467.7 1750230 1280365.5 916817 1831667.2 1293782.5 1020324.6 327562.9 1157837.9 2279732.7 1264286.7 2308046 4049122.5 2294269 421390.2 4500922.6 1351638.7 1984078.3 266410.5 0 0 5294012.8 2424744.7 205.6327_24.6 C17004 Kalihinol A M+H+NH4 Unique NA 205.6327 24.6 4 205.9279_77.4 0 738058.9 0 0 682616.7 868345.6 1474871 779144.3 1664297.6 831083.9 744453.3 0 1845559.5 892057.3 1434918.6 0 375872.3 3999940.7 1284685.8 1097072.4 484056.1 0 418236 1753848.7 0 0 0 2312298.7 373022.8 0 0 0 0 720073.8 613275.9 0 3562357.7 0 0 6822375 0 1726385.8 0 1403620.9 0 0 0 0 0 0 680051.7 1575268.3 764328.9 0 0 0 0 0 0 1336029.8 0 2316998.1 222959.3 2305410.5 1164391.4 262092.7 1921077.2 329401.6 2929372.3 260783.4 2332845.7 85370.8 0 281823.5 1588979.3 3830760.7 0 0 3089459.9 4767039.5 1581002.6 3500230.9 244358.7 0 0 0 0 0 0 0 2057044.5 0 137492.8 0 0 1528740 864042.7 0 0 623125.1 727754 2073979.7 1120462.3 699862.9 137009.2 0 5121644.9 0 1302352.7 426914 459912.1 1244512.6 1375616.2 117766 0 0 2138362.7 0 732250 549640.5 0 0 1921820.3 0 0 271435.9 2465525.7 3382228.2 2327564 987536.5 0 0 0 2602435 0 0 0 0 1642885.7 0 0 2189847.9 1407334.6 0 0 0 1523371.7 0 729724.8 5745402.2 0 0 0 0 664135.5 0 0 0 0 0 0 0 1132937.6 0 575617.9 3862612.9 2049460.3 664607 1321038.9 1143017.9 1399334.4 779037 4480287.7 950129.6 0 0 0 0 0 548898.9 0 647356.7 0 0 0 0 3181397.8 253972.4 0 339430.1 0 1198847.8 0 0 0 194218.9 1991929.5 584176.6 1310240.4 875375.6 0 0 876390.7 751535.3 0 0 0 1903004.5 0 0 976529.8 0 796279.8 0 0 0 0 0 0 0 0 942757.2 0 0 0 0 0 0 0 0 0 0 0 907356.8 0 0 0 0 0 0 1157133.3 704293.5 6263693.6 0 0 0 0 205.9279_77.4 - - - - - 205.9279 77.4 4 205.9617_46.3 0 10397539.3 4060852.6 3607174.1 0 0 4605523.9 492680.4 2815405.5 4368701.9 2297605.1 1984985 1322669.2 0 2538420.7 0 6954700.7 1166425.6 798113.3 3723366.6 1563177.5 0 7225314.4 1816122.8 3179846.5 3958057.5 4635664 9695377.4 4555710.8 3952881.9 4270468 0 3221073.5 6115990.6 0 2075522.4 2183433.7 0 0 1938098.9 0 0 0 0 0 0 0 0 3570927.7 3792317.1 8978224.3 14070207 7286783 6911536 0 0 3195351.3 2676292 0 4570366.4 1030018.9 2149468.5 5548167.5 0 0 5049087.8 0 0 2260950.5 2102880 0 2423521.8 1398151.2 2866218.9 6460573.9 4857470.1 0 3400859.5 3114245.7 3315764.4 3494335.2 2781453.7 2741147.5 0 0 0 0 1674741.4 3073077.7 3936546.5 0 2163789.7 5000954.9 1308676.3 0 4652879.3 1934653.9 3801186.7 3961969.1 8934513.5 7662212.7 4381724 4250066.2 3111450.8 2821523.4 0 3130810.9 2354991.9 2093549.8 3985774.7 2856273.7 2105783.5 4794081.2 3853311.5 3571904.6 0 3238741 5264241.1 2513342.9 1981742.8 2449146.7 3433143.9 2743600.7 4413628 2775689 2712841.8 0 2317681.9 0 3257240.8 0 3890520.7 0 0 0 0 0 0 2677553.8 0 0 0 0 0 0 4088035.9 6891706.9 6261411.7 16515068.1 10472213.5 3651245 1105315.1 2391352.6 0 3902248.1 0 0 0 0 0 0 0 3096408.4 1932975.4 3166045.4 0 2247063.1 0 4246939.9 0 0 2705408.4 1040255.3 8420426.9 1876178.5 0 5774764 0 0 4243680 5412112.2 2900509 0 1345443.4 3126798.1 0 0 3436413.8 1530276.4 0 0 0 0 0 0 0 5768352.6 4598591 8637943.9 10726455.9 6238635.6 4783055 1753192.1 0 0 0 2679861.6 2225014.7 3115837.6 3174808.8 1386155.9 5281459.6 1944344 0 2864028 2912850.6 2635733.7 0 0 0 5599757.5 959380.1 6021666.5 5776498.7 2756591.5 0 2034573.2 0 0 1296616.2 0 7482183.1 0 0 0 4242632.8 0 0 0 1706455 0 0 2500095.8 3581463.7 4301479.3 6199322.8 0 205.9617_46.3 - - - - - 205.9617 46.3 4 206.0073_116.8 0 6151391.6 4859335.1 4360820.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6869718.8 6939578.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8817563 4847766 9486426 10873086 6984150 6562069 0 0 0 0 0 0 0 0 490713.8 0 0 0 0 0 0 0 0 0 405069.7 0 8056009.4 8299271.1 0 0 0 0 2020492.7 0 0 0 0 0 0 1699788.9 0 0 0 0 0 0 0 0 0 7285752.4 6271265.6 7385574.4 8401198.4 7388159.6 7623091.5 0 2856776.4 0 0 3306992.3 0 1774931.2 0 2805815.8 0 2797737.6 0 0 0 0 0 0 3764185 0 0 7998855.8 4345638.5 2686915.6 2583829.4 0 0 4110097.4 0 0 0 3911024.7 0 0 0 0 1831360.5 0 0 0 0 0 0 2703442.6 14353489.5 12868671.1 6925887.4 7294580.5 4269807.7 2108118.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8969464.8 2981512.3 0 0 0 0 0 0 0 0 0 0 0 0 0 1007312.4 0 0 0 0 0 0 0 11526488.9 8550374.9 8199247.5 8359144.2 7851647.7 8522158.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8609049 8472543.6 0 0 0 0 0 856962.6 0 577874.7 0 0 0 0 0 0 0 0 0 0 124472.9 5469840.3 5679850.7 6392456.8 0 206.0073_116.8 C16511;C19789 L-Homocysteic acid;(2S)-2-Amino-4-sulfobutanoic acid;5-Nitrosalicylate;2-Hydroxy-5-nitrobenzoate M+Na;M+Na Multiple InChIKey=VBOQYPQEPHKASR-VKHMYHEASA-N;NA 206.0073 116.8 4;4 206.0204_32.3 2842685.3 631155.3 214231.2 239422.1 266418.2 247695.7 198828.8 1037842.9 252880 235911.8 258266.3 184349.3 386495.6 0 267261 839043.2 0 0 0 249218.6 266550.9 224542.5 0 247804.9 232233.3 0 0 0 211012.3 0 0 163533.8 959109.3 0 301454.4 0 193430.1 895156.3 251851.6 257302.5 0 240146.8 1403096.9 1011909.5 272537.1 258425.8 274323.8 230979.7 0 261207.2 4882934.7 0 112254.2 0 1068984 56661 1229781.2 0 0 967597.8 1362474.5 1379686.3 1070335.4 53068.3 0 1209411.2 0 0 247928.9 1208319.3 12283.4 0 0 811004.8 0 1037322.3 0 1972482.5 1262577.4 0 0 2613702.4 31552.8 0 628480.1 1181843.2 0 4521.8 2686898.1 0 0 1537133.7 2230338 705711.3 0 0 0 0 0 0 0 0 0 104690.6 0 0 152496.7 0 143606.6 205721.6 223509.7 1546620.6 3216381.7 161558 135707.6 230030.4 708815.2 56840.1 893212.1 165415.7 190513.2 0 195480.1 0 158230.4 144080.5 204489 142708.2 187615.4 210346.9 1034850.8 111289.9 261498.2 232166.2 900706.1 1694055.5 191348 389863.5 927389.5 1087763.9 183927.2 288473.5 215778.1 188606.3 189523.4 0 4458406.4 235060 218686.2 0 2039842.5 0 173020.8 1586134.9 150684.9 0 136699 156543 747389.9 145895.7 268221.6 241010 169006.6 0 306677 222569.2 131801.3 0 0 189209.4 669972.6 166409.8 118531.2 3772913.2 2938328.8 838823.3 0 168628 1484691.9 119949.6 187451.7 155805.1 190873.5 146844.4 164969 1320618.3 160298.9 729221.5 150906.7 167920.3 174408.5 190544.3 1162509.4 148518.1 156448.3 631397.6 3550496 239852.3 0 2831655.5 0 0 126447.6 119472.4 909715 0 110374.2 208298.4 824108.7 0 101502.9 1156276.9 162303 0 378797.5 1132102.6 146790.6 139947.5 92797.9 162190.8 198429.3 109594.5 126552.5 0 0 76677.3 0 0 128344.6 0 154103.1 3858947.1 105752.1 147987.6 301540.7 73884.8 0 1716002.7 0 72266.5 1285208.2 0 1211468.6 0 0 0 69765.3 206.0204_32.3 C18304;C18309;C19028 2-Chloro-5-methyl-cis-dienelactone;3-Chloro-2-methyldienelactone;Dialifor M+NH4;M+NH4;M+H+NH4 Multiple NA;NA;NA 206.0204 32.3 4;4;4 206.0232_289.8 4555989.2 6680866.4 3096810.7 5307371.4 4985642.9 5851580.7 6534029.8 4580229.2 4781998.8 6564664.4 6063221.5 6983592.9 4783178 4858691.7 4623630.8 4736843.6 6839024.6 1635784.1 5546817.1 6042224.1 3222949.3 4947778.7 6878125.8 7066018.7 6394651.9 9298492.8 8551394.9 2817403.2 4526817.8 4385209.1 5207778.1 5010204.7 7540671.6 5638986.4 5895095.1 7603257.9 7809851.3 7349341.1 4935960.1 1129568 1869137.9 1174512 1523889 704569.9 2153038.3 1694554 1402499.6 1066143 879168.3 1939730.8 2048805.9 2789426.5 3425866 2800288.8 4893234.9 6603152.3 3342638.6 937770.3 3344935.9 4196582.7 1277910.3 3385690.2 4655913.8 5184144.7 2790023.1 2169840.2 6545582.2 4302682.2 5700635.4 7193432.9 7525116.4 5073652.3 2971832.2 2602232.7 1946591.5 1863086.8 3470922.2 7015398.1 3292648.3 4783497.4 3470963.6 936281.7 4984230.9 4851228.4 4162598.3 4060350.2 6086823.1 746411.1 1938515.3 3255584.3 6410641.2 1262284.6 2551835.9 3531469.6 2884438.6 2655351.6 4248048.7 1982877.9 173724 1460237.2 1672253.7 2057292.4 570249.3 2553393.6 3078431.8 1603420.3 4854192.7 6947535.8 3741909.1 3434715.8 5510563 2957776.9 1306180.4 3454849.1 1530220.2 4222569.6 5853210.2 5886274 4921501.5 4900377.9 2247492.4 5466098.7 1382962.2 1776933 1510038.4 3047913.2 7771129.5 1864752.4 1695963.8 1975014.2 4863557.3 3723038.7 4227974.5 4715464.1 737550.2 4650255.4 5895267.9 1400768.9 3528137.7 1340664.1 6072327.8 5620527.3 6617621.6 4265949 6110149.6 3329751.8 2594159.9 2006644.2 1770008.3 1538940.6 1952950.7 2561804.2 4854324.3 3567729.5 6041706 3589846.9 3473949 1078657.3 2095331.7 5007684.9 2030075.2 4448103 4036901.6 8856076 6228155.1 3962518 5349596.6 924845.6 4717769.3 1270943 1306731.1 2827936.3 3287224.8 2496358 2892867 3529573.4 5185393.7 3309625.9 6200643.1 4824193.4 7963837 4469039.8 3467974.6 6045783.3 3744880.1 6044967 2056297.6 1478415.5 3319454.4 2297204.8 2520172.3 2793130.5 1211100.8 4233439.2 5839576.8 5973178 1275615.2 1826069.9 2165938.1 2964330.1 1282800.6 2178506.9 6881609.9 4964308.3 3738671.9 2897673.4 3195652 3279518.9 3358829.9 4364184.8 9387617.7 3506775.3 3882160.1 6471333.6 3711843.9 6031818.8 3100929.1 3337472 4217979.2 3591773.4 2033146.5 3096992.9 588868.2 3325944.7 1829935.4 1240959.3 2290314.1 3825139.9 3753441.7 5094203.1 2113949.7 2897589.9 0 4887611.7 4495651.1 7381069.5 3317040.1 6499478.5 2898005.2 6277251.8 2999006.6 2077885.3 4020186 4126617.1 4424552.5 2416258.9 2665645.4 206.0232_289.8 C02595;C08117;C17239;C18304;C18309;C18728;C19028;C19699 Thien-2-ylacetate;2-Thiopheneacetic acid;2-Thienylacetic acid;Ceftibuten;p-Hydroxyphenylacetothiohydroximate;2-Chloro-5-methyl-cis-dienelactone;3-Chloro-2-methyldienelactone;Fentin acetate;Dialifor;Dichloroarcyriaflavin A;Rebeccamycin aglycon M+ACN+Na;M+2H;M+Na;M+NH4;M+NH4;M+2H;M+H+NH4;M+H+NH4 Multiple InChIKey=YTPLMLYBLZKORZ-UHFFFAOYSA-N;InChIKey=UNJFKXSSGBWRBZ-BJCIPQKHSA-N;NA;NA;NA;InChIKey=WDQNIWFZKXZFAY-UHFFFAOYSA-M;NA;NA 206.0232 289.8 4;4;4;4;4;4;4;4 206.056_100 1389080 1147876.2 1269908.1 1315323 1267452.3 992798.6 983430.5 3732726.3 1264850.3 939545.4 988952.9 971189.6 1048119.5 1028381.9 935731 1028877.7 1052559.9 1074912.7 6115893.5 1078301.6 1006726.8 961490.7 1064220 1108702.8 1083372.9 0 0 0 1191842.1 1107466.2 1100415.3 1116214.5 891021.9 989446.6 1074929.9 861218.7 0 986644.8 0 953091.5 1234247.4 0 0 1359431.4 1441236.6 1350137.5 2012327.6 1659115 0 0 1380460.5 3451595.9 0 0 594029.3 1104174 428511.6 731819.1 1869906.4 1134038.1 1551351.4 1006916 2106805.3 900814.6 1772821.1 1751542.5 1235359.6 784030.8 2213877 1733259.1 768029 719992.2 742183.9 1083159.4 1724104.6 2495738.5 1121833.9 1928452.6 1235295.7 1645858.8 1095036.8 2457034.9 3689285.9 1388393.2 0 782542.1 730314.6 869107.4 1123142.2 844794.8 1573689.7 374286 49330.4 1512596.3 1702183.5 1031270.5 0 0 0 0 2551932.7 0 336107.9 975366.5 1736064.3 915220.1 1404798.3 800845 2304577.4 1964969.1 2124570.2 2100639 1584461.3 1513162.6 2218619.4 1461693.5 650402.8 629944.6 842827 930744.2 1231994.9 547731.4 1191913 198477.1 1245594.4 1295706.7 2892384.5 968855.2 0 1012489.3 0 0 1252712.5 380713.9 909491.5 0 654414.2 0 560840.4 2855019.1 950684.5 0 1524621.1 954204.5 1066052.9 1865383.6 0 0 1080390.2 765597.1 1597623.6 0 161211.5 0 2291628.7 0 0 1007634.9 0 1277705 0 1501238.7 1008668.6 610205.2 686111.1 2471316.7 968234.4 1351532.6 0 1307658.1 1560986 1243624.5 627115.4 979597.6 0 0 0 747486.3 0 2445970.4 1264970.1 0 0 1246810.3 925836 983979.8 0 1093656.6 2105010.4 2078258.9 0 1574191.6 1579932.7 0 0 2383987.6 0 1367394.2 0 0 0 0 1399414.3 1774920.7 1831274.6 1635260.4 2422991.9 1404903 1445781.8 1157042.5 1846302.9 2270440.6 705813.7 1977387.6 1738809.9 3093409.2 1357393.4 1865343.2 1226744.6 1252070.7 1633214.9 1932302.1 1139811 0 2049191.4 1253791.5 1701586.2 1154376.2 1035073.5 1526715.8 1178434.8 0 553148.2 1275665.6 0 612967.1 802487.3 666372.4 286888.9 942647.2 0 719510.4 779977.9 0 0 0 981299.8 206.056_100 C00955;C09915;C10949;C12422;C12423;C20316 Indole-3-ethanol;Tryptophol;Boschniakine;(R)-67-Dihydro-7-methyl-5H-2-pyrindine-4-carbaldehyde;Nicosulfuron;Methyl aklanonate;Aklanonic acid methyl ester;AAME;Methyl 45-dihydroxy-910-dioxo-3-(3-oxopentanoyl)-910-dihydroanthracen-2-ylacetate;Aklaviketone;Methyl (1R2R)-2-ethyl-257-trihydroxy-4611-trioxo-1234611-hexahydrotetracene-1-carboxylate;4-Nitrosobiphenyl M+2Na-H;M+2Na-H;M+2H;M+2H;M+2H;M+Na Multiple InChIKey=MBBOMCVGYCRMEA-UHFFFAOYSA-N;InChIKey=OPRAONAUWNNOOV-UHFFFAOYNA-N;NA;NA;NA;NA 206.056 100 4;4;4;4;4;4 206.0667_126.6 1213880.2 3171504 2668292.7 1893978.6 736524.2 3021031.2 2856955.6 3079352.4 2881448.6 1415686.4 3161949.7 2105571.7 3180248.6 2568221.8 3145545.9 3040856.9 2517275.1 2880120.9 1768667.2 2111884 2151108.9 1958930.7 2060437.4 2915954.7 2613039.3 1909793 692594.8 3156248.7 2553273.8 2777691.2 1810744.4 3180705.3 1793488.5 3486305 3516837 3637130.2 3210969 3361980.1 3498191.3 3991003.8 2435443.9 3430934.2 3459164.4 2280030.4 3224955.5 2776369.2 3098534.8 2144866.5 2277318 2424003.9 3222638 2478139.2 1544066.4 3700090.1 2220626.5 2776119.5 2929427.9 2690621.3 1861047 1271794.3 2575267.6 2142673.5 1131564.7 2548002.8 2763639.9 3083825.7 2764655 2349644.7 1182522.2 3407112 1645923 2508458.7 4046103.2 3134632.1 3126522.5 3136387.9 2889553.9 2511378.4 3169072.5 2868895.3 3449397.4 3471213.6 2676216.6 2193190.9 3313015.3 2880911.8 3122495.9 3619417.6 2297543.7 2488727.8 1403796.2 1434789.9 3612687.7 1924955.7 3447273.8 2377441.3 3095540.3 2813391.9 1480294.6 1605172.7 2759295.7 2350795.3 2673516.1 3162608.4 3640362.1 3431633.8 3226119.2 1860087.4 3562602 2446650.8 1289181.2 2577960.8 2929854.5 2828650.1 3352445.4 3124248.1 1531590.1 3209093.5 2905908.7 3015885.5 2389642.1 2903564 2854213 1703799.5 2296721.9 2754893 692115 2915535 3368945.7 2622324.1 3221749.9 2874841 2524598.5 2419659.6 3104768.8 2385257.9 2239788.7 1835137.7 2273898.8 1072337.1 3014890.4 2568824.4 1315310.4 3105122.9 756975 1525197.8 3505767 3103048 3247261.7 2757535.4 2429960.3 448442.6 1889534.5 3096259.2 2130166.5 1577808 2994495.6 2072266 2336544.6 3017887.7 2048500.7 2813275.4 3150191.2 2066048.3 2692568.8 2858071.7 2095766.5 2383745 3070544.5 2179405.9 1886314.5 2561592.9 2421916.2 1575335 2514338 2237604.4 3084463.1 2998901.8 4292326.3 2507904.1 2723261.6 3179822.8 4384739.5 2294718.6 4022790.3 2473281.4 2311214.6 3513949.5 2745488.6 2328044.7 3241701.5 3480180.6 3215480.8 2162356.7 2904600.2 3345721.3 3051033.8 1115994.4 3299180.1 2477405.3 1647522.7 2384902.8 2647927.5 3009015.1 3199364.4 2930939.6 2463647.4 1496385.7 3475934.8 3775354.7 3219222.6 2344864.4 3490489.1 1984891.1 2701919.9 451181.2 2939000.4 3448420.9 2908055.4 3271093.1 2816145.9 2173133.3 1789669.4 1636128.9 3634193.5 2490241.9 2425829.4 2226109.5 2654429.1 2981350.2 3191426.9 2922274.8 3366861.8 1464390.5 804738.6 3246998.4 3031619.6 3168927.5 3542906.8 2592215.9 2359719 3380498.5 3819680 2781933.4 1697229.9 2499369.5 2634585.4 206.0667_126.6 C00248 Lipoamide;Thioctic acid amide M+H Unique InChIKey=FCCDDURTIIUXBY-UHFFFAOYSA-N 206.0667 126.6 3 206.0668_195.1 2067622.3 2672583.1 3687055.5 4505324 2023188.8 3927959.2 1067211.9 4077155.3 3472984 1761169.7 2380061.5 3977021.3 3488110.9 4787506.9 3001430.9 5877519.6 2773011.2 4588229 3590157.6 3143176.6 4640950 4237943.8 3460066 4466448.6 4418889.5 1378222.9 5767206.9 1080513 2100335.1 2238998.5 4848860.3 4607433.2 3550325.9 3334142.6 3323566.5 5613941.5 1829513.4 2233029.6 3166954.5 3199485.2 5494446 3272444.2 4740622.7 2770923.6 4036592.6 4244689.4 3047622.9 4654042.1 3511915.7 3432683.4 3640212.4 2548704.1 2002708.3 4874389.9 4274236.3 2200048 4342378.6 5135825 3658789.7 3941650.6 4198459 3948517 4290483 3744900.2 3022797.2 3582742.1 3351401.9 2703220.9 3622628.6 2107794.3 2043658.3 2571131.6 5436495.1 3119150 4870309.7 4518599 3475749.3 6271263 4522505.4 2774081.1 3490455 2591499 1912441.2 3498244.9 2336937.4 2528558.4 2122611.8 2618599.6 3439358.3 3432027.3 2237219.2 1392129.6 7435848.7 3431852.9 4681204 3399635.9 2712097.4 3203991.7 2904563.7 4528093.8 3043569.5 5569323.7 4937185.4 4847761.3 4152803.1 4652000.7 3301078.4 5445019.8 6115585.8 4210717.3 2296571.3 3101563.9 4206930.7 2876280.8 2930460.7 2854731.2 1583528.8 2843609.7 2793039.9 4766848.5 2784836.6 2963475.6 1916230.8 2103247.2 2701001.9 1171539.4 2325624.1 3317605.1 2722084.9 4468964 2057692.1 3543802.7 3003187.7 3684173 2803040.4 3942948.2 3545488.4 3649419.8 3322824.9 1515840.8 4001899.8 2462038.4 1749160.6 3176981.3 6110721.9 3211211.5 4063858.7 4613715.8 4756402.8 3068717.1 3148906.1 3358483.9 2373785.8 7163783.7 2441240.8 3740391.8 2445611.9 5246531.8 3215891.7 2881661.9 3128169.1 3650162.9 3024162.1 4085574.9 3235430.9 2863781.8 3676941.2 2916159.4 3815055.9 2555901.6 2311152.3 2678703.1 2774564.8 1836830.7 3325611.9 1983620.7 2333228.7 5017292.5 4484872.9 3087014.1 2524035.6 6501009.4 3073728.2 4314651.7 5410189.5 2662134.9 5047698.5 4748225.2 4229701.8 3050790 2993690.2 4600064.1 3635869.7 2248863 2422144 4402600.8 1706581 3652906 5811487.5 2800175.1 5300304.7 3189450.8 2590703.7 3033804.4 2904189.3 4538958.5 1335891.1 2206453.1 5294700.3 3500767.4 3453397.5 4059666.1 7502307 2553854.8 4190539.7 2609868.4 2635613.2 4483361.8 3165606.8 3899729.6 3759284.5 4194995 5653579.4 5455432.4 3890975.9 2808688.3 4403474.1 3097782.7 3792121 2574941.1 2979052.5 1402184.8 2412583.8 1856252.8 3434276.9 2873438.5 2264454 2960329.2 3457886.7 4755155.1 4124537 4130187.3 2313806.8 5474579.1 3324597 3254725.3 2688401.4 206.0668_195.1 C00248 Lipoamide;Thioctic acid amide M+H Unique InChIKey=FCCDDURTIIUXBY-UHFFFAOYSA-N 206.0668 195.1 3 206.0775_98.8 1037975.2 2100922.7 1698545.2 1355916.4 0 0 0 2571168.1 0 0 3077623.9 1530918 753071.2 0 0 0 668192.3 2718423.2 3377861.6 677411.3 0 0 148771.9 0 0 1679443.9 1309658.7 0 0 0 708663 0 1185063.4 1458493.9 729700.1 0 624413.7 0 0 0 0 0 0 0 0 0 0 0 896848.9 0 1964823.6 2779106.3 2392560.1 2476711.9 0 0 0 823437.7 0 0 0 0 0 684035.9 0 0 0 0 798945.2 745451.4 0 556701.7 795885.7 0 2916750.5 3177510.4 623354.1 731445.6 0 0 702234.1 0 1009408 780315.7 0 0 0 650783.2 0 0 0 0 0 756304.8 0 708619.4 0 2406504.3 2049768.4 3072699.8 2298410.8 2027622.4 1762187.9 844105.8 0 0 0 0 0 789356 0 4279320 0 3325093.5 0 0 2344062.1 0 0 0 0 0 0 2085595.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 822431.8 0 0 0 0 0 0 0 1446630 0 2242520.9 1638058.4 0 0 0 0 0 0 0 0 0 0 0 0 0 1983835.7 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 1376196.3 1493034.9 0 0 0 0 0 950925.7 0 0 0 0 799729.2 0 0 1729835.8 0 0 0 0 0 602615.3 1206024.3 3209634.3 2520454.4 1194426.3 0 0 0 0 0 1271729.8 0 0 1160503.9 0 0 0 0 798877.4 735128.4 0 0 1029718.5 1731429.2 0 1107710.5 1040551.2 206.0775_98.8 C00788;C01553;C05589;C09490;C10464;C10532;C10535;C10537;C11768;C17925;C20235 L-Adrenaline;(R)-(-)-Adrenaline;(R)-(-)-Epinephrine;(R)-(-)-Epirenamine;(R)-(-)-Adnephrine;4-(1R)-1-Hydroxy-2-(methylamino)ethyl-12-benzenediol;Amsacrine;mAMSA;4-(9-Acridinylamino)-3-methoxymethanesulfonanilide;L-Normetanephrine;Lactupicrin;12a-Hydroxyrotenone;Sumatrol;Tephrosin;Toxicarol;alpha-Toxicarol;Levonordefrin;alpha-Methylnoradrenaline;Nordephrine;alpha-Methylnorepinephrine;alpha-Methylnoradrenaline;(E)-2-Methylgeranyl diphosphate M+Na;M+H+NH4;M+Na;M+2H;M+2H;M+2H;M+2H;M+2H;M+Na;M+Na;M+2ACN+2H Multiple InChIKey=UCTWMZQNUQWSLP-VIFPVBQESA-N;InChIKey=XCPGHVQEEXUHNC-UHFFFAOYSA-N;InChIKey=YNYAYWLBAHXHLL-UHFFFAOYSA-N;InChIKey=UMVSOHBRAQTGQI-UHFFFAOYNA-N;InChIKey=JFVKWCYZKMUTLH-AYPBNUJASA-N;NA;NA;NA;InChIKey=GEFQWZLICWMTKF-CDUCUWFYSA-N;InChIKey=GEFQWZLICWMTKF-UHFFFAOYSA-N;NA 206.0775 98.8 4;4;4;4;4;4;4;4;4;4;4 206.0819_39.8 3261475.4 2826035.2 9607893 7289080.5 3500745 3755843.4 1888367.5 2399213.6 3086486.5 5379846.7 3055619.9 1951260.7 1929046.7 3369471.1 1565486 2318353.3 1731568.6 2524668.9 7476893.7 2062823.6 1869336.4 2894540.2 2378211.3 5155353.5 2168522.9 10592084.4 7230155.3 3896688 3079418.1 5645548.9 1814219.8 2719099.5 4313724.8 4960000.8 6377474.9 5500850 2494760.2 2087634.5 3012360 2033282.4 1865529.9 2184105.6 1456948.5 1406470.8 5560000.1 3092438.9 2270112 1949453.8 8740047.9 7398141.1 3248668.6 3214810.1 6724886.7 6257176 3659785.3 3043536.5 1683118.4 1929286.3 3709023.1 2687382.4 3725989.6 10503107.6 2422452.9 3302314.8 3645921.8 3000391.5 4193257.5 1347217.9 3610899.2 2413181 6868430.4 2077514.1 2246544.3 2641028.6 6854689 8361777.3 2678866.4 2475184.3 2631315.6 2707588.2 11342373.5 1987136.1 0 1812124.5 2428261 3657063.9 2161613.8 1719543.8 2197058.8 3176279.6 2551505.2 8678552.8 3855045.7 1948902.2 2132887.5 2393882.2 2614995.3 5226584.1 2669582.9 3455838.8 2229312.8 5923244.3 8330274.8 1823219.8 1716046.6 1518199.3 3831363.1 2100120.2 1895337.4 1412528.8 3455364.4 4104924.6 4348342.6 2057306 9876912.1 4299443.1 6618649.6 3964018.6 2009209.7 1976861.8 1852248.5 6979627 3357423.4 8888529 2230681.7 2357610.8 0 2072712.3 4739046.1 1748383.6 2433118.8 9017873.4 4546005 3852012.9 3115269.1 8693450.9 2345456.5 2195593.1 1911835.8 3054104.1 2837958.3 4776825.9 1702335.1 2549824.8 3487098.8 1960578.3 5396599.6 3720007.2 3188159.5 3785938.9 10437808.9 4276543.5 2989307.2 4483571.4 1063570.6 926779.4 944311.8 2752073.6 3439327 1795847.5 3916491.3 4671756.1 4544322.3 3040093.8 6688546.9 3155634.8 2107969.9 1522419.6 4901448.6 1401790.6 1977624.5 3569131.4 3122742 8180408 9137268.5 2957254.7 7944039.9 1665829.6 6174153.1 6423673.5 5913101.3 3292175.3 1697744.1 2146152.2 5029880.1 4202002.6 2133408.9 3679998 4610076.1 932741 3002069.6 2990045 3211345.8 5478587.2 2339091.2 6064589.8 5614323.2 0 2521023.4 3316057.9 9085803.4 7739833.4 1735876.5 3580568.9 3856861.1 2308204.4 2471322 3005541.4 2700847 10436222.6 4502598.1 4205192.1 3812279.9 5309701.9 3150154.4 1482709.4 3801419.7 1642809.2 2816619.3 3823055.7 896171.6 2706842.9 7576318.8 6527640.3 3179207.6 5311087.8 6095806.1 2977263.7 2794419.5 1863504.1 1593138.1 2137256.4 2554387.4 2355807.2 0 1096267.9 2502290.3 2620089.8 8536171 2077627 2499428.3 5490788 753008.2 7426626.3 5314803.7 2027777.6 3179553.3 206.0819_39.8 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 206.0819 39.8 3;3;3;3 206.0853_90 0 0 0 0 0 0 0 0 0 0 2489315.3 0 0 0 0 0 0 0 4296375.5 0 0 0 0 2589288.6 0 0 0 0 0 3576490.8 0 0 3441772.4 0 0 3603202.9 338103.7 0 0 0 0 0 0 0 0 0 0 0 0 0 206345 1007022.7 1685752.2 2311056.4 0 0 0 0 0 0 0 6614473.7 0 0 0 0 0 0 0 4701281.8 3795775.2 0 0 0 590428.4 1235750.3 0 0 0 0 7141543.3 0 0 0 0 0 0 0 0 0 0 4506396.4 0 0 0 0 0 0 476210.5 864295.6 849435.7 619612.6 582791.4 0 0 0 0 0 0 6295111.2 0 2650519.5 0 0 6769148.1 0 2741705.8 1270842.5 0 0 0 3484641 0 0 0 0 0 0 1734001.5 0 0 5208045.4 0 0 0 4907884.6 0 0 0 0 0 0 0 0 0 0 0 892183.8 752583.1 671915.2 716078.6 0 0 0 0 0 0 0 0 0 0 0 1912915.5 0 2169717.2 0 0 0 2482397.2 0 0 0 0 0 0 0 4784563.9 0 0 0 4593458.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262666.6 1579742.5 1094727.6 851144.7 803972 0 0 0 0 0 0 0 6390509.5 0 0 0 0 0 0 0 0 0 0 0 0 784445.3 1150498.1 0 0 3863187.9 0 0 0 0 0 0 0 0 0 0 525643.3 5069477.9 0 0 0 0 0 0 0 0 206.0853_90 C05995;C08752;C11797;C13179 7-Hydroxy-6-methyl-8-ribityl lumazine;Bruceine D;Tifluadom;Fleroxacin M+2ACN+2H;M+2H;M+H+NH4;M+ACN+2H Multiple InChIKey=COXMGTTXHPRZBO-BBVRLYRLSA-N;NA;NA;NA 206.0853 90 4;4;4;4 206.0945_45.8 15196287.4 13437465.1 12978949.6 12850629.3 20983883.7 19911763.1 19780174.3 22095977.7 18951546.8 15115446.9 20004451.4 17074640.7 20534934.4 21763393.1 20840312.6 19586744.2 18091676.5 27788553.9 23053825.8 20290475.9 13518144.2 19435056.9 17348973.3 20670667.5 18864104.7 13529046.3 12800124.9 18568352.4 19928601.9 19839794.6 22882108.9 23069986.7 14567023.6 13480114.9 33916530.4 13966085.7 22084121.7 17901031.9 25328122.9 25466553.9 15584196.5 18017548.1 20486510.3 19791119 17030344.1 20996239.4 21460877.5 20863643.5 11617447.7 11616422.9 15319283.4 14027739.6 13836281.3 14181917.4 20634879.5 17943389.2 18969393.6 21467930.3 20080131 21025034 26177047.3 29437152.3 16574186.3 20265706.9 24854524.3 23798801 22873493.8 16693381.1 20254310.5 21531191.8 28704401.6 17043221.7 14371619.5 20312817 12617045.9 13089498.1 15585588.5 16786903.4 17474629.9 23009855.1 15660830 21983555.6 19867576.5 14403620.4 20735431.9 23012087.8 19712753.4 15379677.3 22821474.2 15744008.3 25036942.9 14851782.5 20113612.1 19164068.6 17863261.5 16914059.4 15661585.2 11751753.3 11699555.3 14182796.5 14260230.5 13575573.9 12523598.6 16235327.7 15765150 15690877.8 27976578.9 19811173.9 17202031.4 21763035.6 21463052.9 17639044.3 22120204.8 20518882.5 19276173.7 15884415.4 20003065.5 19741730.1 18760197.2 18521231.7 21109262.5 23722398.6 24189920.4 12966741.4 19455053.2 16553437.2 32838452.9 21098469.2 17901520.3 20124531.4 19051344.7 16482832.7 26428123.4 24877974.6 19093240.1 14389375.6 24384503.6 4567641.6 18347581.8 17888981.7 21811603.1 19801978.3 21411157.5 19453309.1 20676592.6 19172629.7 16238426.2 15476358.4 16800161.4 14105306.6 15180011.8 7758907.9 17765163.4 16599944.8 14732596 23339924.6 17758136.9 19012330.8 18002785.7 24396063.3 19316456.8 26552572.4 18232430.4 16320161.2 27436292.1 23869451 13268905.6 16789008.9 15907281.4 18426145.8 17177865.5 19079303.8 19133008.5 15398923.3 9482734.1 22877564.2 18740498.2 23915792.3 16657317.2 22005065 17346775.1 18840833.3 17831878.6 18694707.3 26452157 21317374 23249986 20173416.2 18992491.6 25809319.3 22366248.8 18877530.4 22116129.3 30334806.6 20641791.6 19906636.5 16993023.2 15658093.7 14343723.3 17425948.6 13574198.3 13649307.3 24778546.7 18409866.8 19526687 27082397.7 16257030.5 21358808.1 20886394.8 12878232.3 15406153.8 14724468.3 18664997 28297941.6 22197113.4 19804672.7 19941692.6 15118745.4 13395582.5 20513512.4 20553552.8 17810752.7 13640157.4 13602728.2 18699178 25004935.1 22358347.5 21182230.2 16864680.6 21219497.7 16025566.6 19200712.9 13625828.3 17990411.7 0 18056818.2 16710103.8 25319487.4 14190215.2 21828529.4 21132987.3 29430433.3 21842311.2 13109636.7 12793793.9 15780360.5 14169539.8 206.0945_45.8 C00806 Tryptophan;alpha-Amino-beta-(3-indolyl)-propionic acid M_[+2] Unique InChIKey=CBUUWFVFZSZOAK-UFBFGSQYSA-N 206.0945 45.8 1 206.1006_45.9 262630670.1 239757529 219205095.7 222385381.6 373257097 336372867.5 338098806.1 386088286.9 337566576 268123780.3 339530046.5 293505559.4 351759030 372547061.9 353863598 328856959.5 326977321.2 472641874.2 397216971.7 350038922.3 233520223.3 351294415.9 310969363.6 354274716 334295274.4 230314613.9 223130437.7 319424460.3 357073706.7 343317565.8 395769505.9 401111176.3 264009467.2 227102474.6 581243415.2 238239856.5 387328360.9 301782434.3 448771357.6 429640307 278318952.9 316376255.7 346141851.7 329921034.2 292841430.3 360309443.8 360956369.6 371374202.2 204318526 202621648.7 260380459.7 249872824.1 243765744.4 245727237.8 365713609.2 311903850.5 338680709 363627257.4 341383895 358431542.6 440262767.5 511587763.2 292754419.5 359211995.8 419630010.2 415739259.8 388281028.1 293026455.7 348653833.3 375454167.1 504213986.1 311712139.4 251143946.4 346959488 228024194.1 227150869.9 275763497.1 299508726.3 304804506.4 404328685.6 258221153.6 383086517.3 357353178.6 239082877.7 360072763.8 384602996.5 341416082.6 262899274.5 393926450.8 269989187.1 431684231 258984264.9 352638533.6 326219087.9 302106664.4 295890757.2 267010470.5 199278016.6 198512939.2 244087110 248232055.9 223873116.8 215426922 286362987.7 260322812.3 267869328.4 507042383 349716419.7 294448688.3 388581334.2 385874757.8 323937374.3 401933755.5 351496986 333906076.3 278464712.2 339978933.6 347746317.6 325718939.7 314090532.7 369748062.7 415061143.1 425343561 225017082.2 335557078.2 289428987.2 398465082.3 370824059.6 306859369.2 355246129.5 322411523 293887586.1 478223236.5 437493108.9 324661919.7 251410462.2 434239293.4 57637271.9 317065236.8 308415563.2 390582632.2 334296791.3 382712611.2 329804410.9 364985814.3 338601708.8 277546431.6 274695411.4 302952596.1 255455194.3 277883580.3 140441347.8 302177233.8 302946647.2 267263065.3 397888682.8 312512482.9 338701885.2 306663824 416489990.8 341263379.9 461126225.1 305680012.4 288441380.8 471537199 407787345.8 239751053.7 299149187.1 287376715.6 319544753.3 288308311 337910845 328445348.9 268716280.5 168510652.2 401035686.1 322305285.9 420231273 300109387.6 374559081.8 312438118.6 326846453.4 318478058.2 328255911.1 467104160.8 382465867.2 398209271.5 339444310.8 321953370.7 439235573.5 378072263.9 320733694.4 378129498.7 523418266.7 360732734.7 338893508.7 292667358.5 189089914.4 255099817.8 292607198.5 254260672.4 244354002.9 410988389.7 329083965.4 349456267.3 475681771.2 308112439.7 386665401.4 362418295.2 232674789.5 264658885.2 267924064 337223475.1 461914912.6 378852247.8 335870010.3 343249629 281281781.6 243381320.2 349488296.9 346975417.1 315062818.6 251869424.2 244701103.2 322762460.5 438640993.8 390533094.2 361018709.3 299296225.6 367972049.9 288064704.5 336772357.7 250143161 312831083.3 115145204.7 318209890.5 291486124.2 416797904.5 257273916.1 377232460 380797093.9 507872686.9 371675043.1 233586261.6 225377985.5 278047085.6 259535920.4 206.1006_45.9 C00806 Tryptophan;alpha-Amino-beta-(3-indolyl)-propionic acid M_[+2] Unique InChIKey=CBUUWFVFZSZOAK-UFBFGSQYSA-N 206.1006 45.9 1 206.1177_51.9 1013173 0 1728750.9 0 1500078.7 1902447.4 2240402.3 6023650.1 1276815.8 1650357.3 1991831 2739527.6 1571973.6 2596788.3 2233177.6 2575546.7 2908936.2 1947014.6 1574887.1 2339375.7 2532665.2 1574442.3 2313493.9 3006676.6 1454163.9 0 0 2829917.5 1837602.5 1823145.3 2279684.4 6447250.3 1578521 1452593.3 2386042.4 1146444.8 2681197.7 1855851.9 2265127.8 1662927.4 1569609 3268877.8 1918390.3 2119077.6 3001574.5 1731792.4 2900820.1 0 1652251.7 2860079.6 0 0 0 0 1141041.8 1534992.9 1532689.2 2121190.4 2159856.4 3037872.7 3323932.6 2046945.4 1206410.1 1661516 3212121 1590481.1 3996794.5 2700577.4 2084345.7 1885367.6 2240813 2580045.3 2446072.4 1898748.6 1349306.7 0 3261374 3182727.1 1818919.3 1421745.8 1814142.2 1717151.4 2642287.9 1622822.8 0 1192853.4 0 4068160.1 3572487.8 1974235.3 1813367.1 6376185 1187212.3 1814276 1225565.3 2064570.6 0 0 0 0 2767121.5 0 0 2801259.6 1478790.3 845710.2 1119639.1 2830445.1 2213374.1 665651.2 2349855.7 1453736.5 2255417.7 4059092.5 0 3504091.7 3379631.8 1428998.6 3510362.6 2110514.6 1786656.2 3429806.3 1973994.5 0 1628107.5 1801416.7 2653878.6 1926273.3 1759383.8 1310618.1 2092135.5 4244761.1 2500146.5 1747345.1 1616216.4 4028215.8 2860413.1 1352238.6 1975262 1935568.1 3562214.2 3521023.7 3429411.9 2731494.3 1519792.5 1812924.5 0 0 0 0 0 0 2346131.1 1339472.2 2088675.7 1613476.5 2078868.9 6547306.7 5292980.5 3119679.7 1952154.7 3107449.6 2638874.5 2539242.6 1501642.3 1474432.2 2382734.2 0 1952096.5 1984208.2 1368240.1 1604280 1784649.2 0 2071547.5 1329156.9 3050857.6 2795414.2 2587357.6 2410349.9 2201451.5 1743861.8 1104148.6 1342176.3 2468141 1202227.3 2549112.3 3426039.8 1943095.3 2821921.9 2896708 0 3275952 2432141.3 1708282.6 2650637.7 0 465764.2 0 0 0 0 1407224.4 1745850.7 0 1595310.6 1393925.8 1935727.1 1889886.8 1961364 2012594.4 2642127.2 1513174.4 2198524.1 1563873.1 1408136 1767738 1443923.1 2459120.8 2012004.3 3553259 793755.4 6446694.4 0 1039239.9 3035339.9 2158205.3 2129417.7 1796944.7 2830227.3 3109368.3 2181274.7 2367604.5 2844877.8 1612874 2018478.5 1399093.7 2068153.5 0 1792697.6 2971172.1 2640869.3 3830340.9 5023516.6 0 0 1925532 206.1177_51.9 C10846 Bellendine M+H Unique NA 206.1177 51.9 3 206.1215_55.9 1333042.4 0 0 0 1144033.2 327405.5 2554590.1 5176057.3 0 3277273.5 0 487548.9 376891.2 1231682.8 166371.7 0 1432047.3 0 2396809.7 3414578 0 0 7125179.6 0 0 0 0 3283806.9 0 0 2397909.4 0 5464933.3 5305009.6 0 2781809.4 0 0 795481.4 0 0 3367369 0 1840160.6 1009370.4 508817.1 1015252.7 1367589 0 0 0 0 0 0 3109078.8 0 769324.9 1699187.6 0 804179.2 0 2938320.1 1696133.2 996668.8 0 0 0 783413.7 1246622 5101732.6 0 3069362.2 1209888.9 8701836.7 0 0 963856.4 1109949.4 0 0 1134694.3 0 0 860244.7 0 0 0 860871.5 0 596883.9 0 0 666552.1 4436261.7 0 0 0 0 0 0 0 0 0 0 0 0 0 1890049.6 0 2607329.2 0 1819837.8 77912.4 2242264.4 0 2132038.9 4275586.2 90917.7 6703801.2 2211961.8 6688587.5 0 2759751.4 0 2061874.5 3668341.2 0 719030.9 0 2090429.3 0 1283883 0 2994083.9 672033 0 0 676218.7 5891202 804104.4 0 0 0 859726.5 0 0 0 0 0 0 0 0 0 0 0 0 2906787.8 9906137.1 1222470.3 0 0 1496813 4063212.5 945570.7 0 0 1042322.7 0 1968076.9 1927987.1 1883179 1117459.5 2130221.7 0 0 0 0 0 0 0 0 0 0 1435079 0 0 0 0 1867810.2 0 0 0 0 0 0 0 0 0 0 0 0 0 1986873.5 0 0 0 4286105.4 0 453035 0 0 3081146 0 1097426.3 1004396.5 824250.7 2327694.7 1287815.3 0 6524017.5 0 2621549.9 0 0 2580921.9 0 0 3123935.6 655566.1 6167904.9 0 0 0 355950.1 0 304555.6 973050.8 0 0 442217.4 0 0 1028523.1 0 0 0 3255471.5 206.1215_55.9 C17225 Tetrahomomethionine M+H Unique NA 206.1215 55.9 3 206.1273_49 19328212 80337.7 0 0 10583229.6 6641972 10694162.6 1227623.7 24518785.5 44082468.1 18206540.4 21839506.9 11657558.2 4810837.9 14996721.5 7372778.9 14160119.4 15156680.4 25774839.7 18927394.2 15162311.4 19488142.2 10851382.6 3912390.5 17022795.2 0 0 0 17301591.7 11540018.2 8667457 1910667.3 3316462.4 21336824.6 6197884.5 3649685.6 2614039.5 14330143.4 4812111.9 14380208 2383878.6 17893265.5 10378607 12653442.1 51822860.6 7236856.3 6586987.3 5065925.9 0 0 0 1128006.6 139542.1 1191912.9 19199266.7 11053146.6 8406068.2 7414699.7 4221911.5 11360400.7 12532304.6 12957982.9 6536702.7 14501558.4 10421112.8 29103671.9 3016362.8 10703414.9 7955061.1 32757793.7 6537182 15146907.6 14746132 22089774 0 0 19719872.7 13617707.3 14897001.4 21502642.4 3776377.6 23841524.7 15552485.5 1115602.2 20547028.5 4769600.7 22733726.6 6637838.2 18267240.7 10599412 0 1842233.8 2363319.9 19476175.9 6177444.3 9592672.4 18322598.8 0 0 1746039.7 1507071.8 1307573 1909974.4 8332342 21175383.9 14540685.1 8919618.3 9455428.8 8549447.6 9986718.7 10540977.3 7876192.4 11993844.7 7053982.4 27056514 10857497.5 6335661.5 4483633.4 9093854.9 10062038 2576792.5 8951099.4 5244034.4 1218063.2 11790203.7 15621674.6 20030618.9 3218863 14532240 8236024 6361268.4 14361096.6 5775743.7 7027193.9 6375944.3 9030691.9 6974440.8 14422400.5 9552019.4 8510322.8 5272881.8 12761999 6918486.6 3524645.4 8475183.7 21339837.2 3259212.1 3441197.6 110906614.2 0 2612994.8 0 8304117.6 5111023.4 14866151.4 2860931 95850.6 1783867 5903457.4 6472083 18771284.6 9489597.9 4124997.7 9743113.9 9202686.5 19406870.6 16316265.5 9494918.8 17346567.2 5054945.3 9755801.4 17555025.6 9709280.3 3021059 0 11583637.6 13736541 19188423.4 33574196.8 17927231.4 10109423 16070950 0 15444552.8 10079117.9 9305138.6 34035501.3 7558010.9 28951236.3 5771480.2 16388902.2 7750161.6 12419222.6 13840513.6 36023141.5 4254046.3 706401.7 0 99583.3 5503859.9 5350726.9 6376178.6 9789098.2 6499054.2 8582795.2 9940893.9 6550176.9 7667938.3 9869747.7 91427907.3 8933565.4 11023595.7 7251954.3 7479288.8 18969817.6 10847988.9 12012329.8 11445334 6506962.1 8468381.5 9495333.9 7081160.7 5470052.7 5563177 7420730.6 8665406.7 8839418 18241796 8389999.4 7913560.1 11288967.2 6632985.6 6628815 7924744.6 0 9492028.6 6135389.2 8901496.7 82931810.6 7193793.8 6569603.5 6408179.5 8033240.2 5030696.3 5220152.3 5094785.2 7376746.9 206.1273_49 C10733;C13244 Peganine;Vasicine;Antipyrine;Phenazone M+NH4;M+NH4 Multiple NA;InChIKey=VEQOALNAAJBPNY-UHFFFAOYSA-N 206.1273 49 4;4 206.1389_36.1 6045035 0 0 0 0 0 373149 1854363.9 0 434403.1 441936.4 431933.7 577710 444295.4 0 2784420.1 450582.4 1501656.1 4679864.4 2464451.5 0 0 369097.7 4219612.2 1659919.7 0 0 0 4023515 0 373734.9 0 371538.1 2817674.5 2386653.4 2954546.3 0 0 4358255.5 3006278.1 0 0 5706921.7 6597765 0 4410728 0 0 0 0 0 0 0 0 0 0 4514927 154989.1 2135978.4 4089326.1 1452529.4 7128650.7 2010382.8 0 0 6057171.3 1721066.3 4534203.1 858351.1 4874317.3 5388950.6 0 471291.4 0 0 0 0 2522530.2 0 3303548.5 890304.4 2074136.5 4760851.3 2735359.8 4534920.3 3903195.8 5278057.9 1167553.1 0 3599410.1 0 1305389.5 0 0 5867365.2 1762534 0 646124.8 0 2514719 3576431.7 0 232371.1 0 4008174.6 1277089.4 0 2093283.7 3767628 0 4898380.9 2949792.9 5334450.2 2544692.3 0 0 2615200.6 0 1798334.9 2222141.2 1327885.4 0 0 0 2058272.3 3398019.7 0 0 0 1797077.8 2543094.3 3465926.7 0 0 0 2379094 0 275028.2 2748682.3 1531428.2 0 6741175 0 0 0 10207502.3 0 0 0 0 0 0 2547976.9 0 0 1269510 0 1260738.8 0 0 0 0 1063837.9 1277907.9 0 0 6010200.6 0 4242147.6 4518330.4 0 33791.7 0 0 0 1680036 0 0 0 0 3552548.2 0 0 0 0 0 0 1382042.8 0 0 0 1996688.2 1832558.1 0 1980289.5 0 0 274701.3 0 0 0 4954435.2 0 0 0 0 4260392.9 0 0 0 2251827 0 2082364.8 2862985.3 2660983.6 0 6340338.9 0 0 0 0 2007676.6 1199497 0 2104184.5 0 0 2552528.1 0 2731654.1 0 0 1733410.6 0 73992.8 2315548.3 0 0 0 0 0 0 0 0 0 0 1965330.3 206.1389_36.1 C05944;C07673 Pantothenol;(R)-24-Dihydroxy-N-(3-hydroxypropyl)-33-dimethylbutanamide;Dexpanthenol;24-Dihydroxy-N-(3-hydroxypropyl)-33-dimethylbutanamide;()-Panthenol;Bepanthen;Bepanthene;Bepantol;D-()-24-Dihydroxy-N-(3-hydroxypropyl)-33-dimethylbutyramide;Cozyme;D()-Panthenol;D()-Pantothenyl alcohol;D-P-A Injection;D-Panthenol;d-Pantothenol;d-Pantothenyl alcohol;Ilopan;Motilyn;Panadon;Panthenol;Panthoderm;Pantol;Pantothenyl alcohol;N-Pantoyl-propanolamine;Provitamin B;Synapan;Thenalton;Zentinic;Phenformin;DBI M+H;M+H Multiple InChIKey=SNPLKNRPJHDVJA-UHFFFAOYSA-N;InChIKey=ICFJFFQQTFMIBG-UHFFFAOYSA-N 206.1389 36.1 3;3 206.1483_30.1 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 10683172.7 0 0 5826013.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3640700.3 0 0 0 3731460.9 0 2957575.5 0 1972578.8 8546671.9 0 1722668.9 1676975.3 3551255.5 7406760.9 0 4170686.9 6469034.8 1535848.7 2561935.2 0 2425998.3 1209161.5 0 0 0 855775.5 0 0 0 1580365.5 3191994.8 778425.5 0 1424401.8 12959605.2 3379349.3 0 3355895.3 0 0 1511975 4403855 3760108.5 2647912.5 0 2514631.8 8867396.9 2099474 5546700.7 0 2787517.5 7930150.3 2659288.6 2255386.1 4362242.2 2733332.7 3188968.6 107696.2 941181.8 553379.4 4760660.9 13863340.4 3268123.2 0 2856488.1 9602011.8 1031202.5 1086937.1 5283667.3 1538528 2738125.4 1375087.2 305264.5 3323207 4321963.6 371080.8 1131908 0 3103377 626546.7 8972356.7 1252226.9 1588067 314205.2 4583433.3 3826853.3 1235940.6 4403672 9019897 0 2789288.3 1355700.4 429490.2 4297143.5 888092.1 0 762695.1 6649904.6 13969600 7277347.8 0 2212835.2 0 2365198 1482878.3 5776392.1 8410394.4 0 4601676.8 1176694.9 8292457.8 0 0 2557370.6 0 3985668.4 2314567.4 0 3986474.4 1905943.3 1297805.1 2189924.5 0 3115222.8 1825015.1 7211482.7 0 3022746.5 2136219.4 0 1506033.1 10561375.5 1358481.4 0 0 5522384 2462531.3 6834447.8 1164740.8 3016343.3 8682172.7 0 0 0 0 8303533.6 7951516.6 0 3253078.8 3485304.7 5842071.1 2328790.7 0 4039035.9 0 0 2723318.8 10960499.7 2957739.7 0 4021401.4 5590376.9 1083135.9 0 0 2488910.4 1192955.6 206.1483_30.1 - - - - - 206.1483 30.1 4 206.1541_20.9 0 0 0 0 3175918.2 0 0 2575094.2 7171497.8 0 862719.3 911794.2 947182.8 855153.4 0 1352168 892334.2 5396483.8 10535022.3 1085282.3 9455269.4 845843.8 870278.4 0 4252265.5 0 0 0 0 6623095.6 6485618.8 3551131.2 11969263 909751.3 2691645.4 0 4618899.7 0 0 0 5105109 3788858.1 873046.6 5301985 0 0 28743976.2 0 0 0 0 0 0 0 15631748.7 5887953.6 0 0 0 0 3368730.7 0 0 0 0 12882601.4 0 0 2232989.7 0 2571895 0 0 3792156.7 0 0 0 0 1113466.6 0 0 3020257.4 4978613 0 0 0 15671979.7 0 0 4188889.6 0 6532349.7 0 0 245858.1 0 0 0 0 0 0 0 0 645316.4 12606306.3 0 0 0 7350170.3 0 0 5306281.4 13267051.3 2855517.6 0 0 10478490.9 0 995575.6 15518845.1 0 0 0 0 11309960.8 3753522.7 3357604.4 0 0 0 0 0 4722661.3 9682481.8 0 0 0 0 7156233.2 5857339.2 0 0 0 0 0 3365941.7 0 0 0 364313.1 0 0 3364062.5 0 0 3074572.7 22013233.5 3234087.1 0 0 0 10631073.1 0 19951091.9 0 0 2883575.5 0 0 2627404.4 0 227476.6 0 0 0 3277083.8 5818736.6 0 2763631.5 0 11901984.9 0 3181435.1 0 0 5585977.6 0 899213.9 0 8189115.3 0 3047284.9 1204568.7 0 4101287.2 0 0 326432.8 0 0 0 0 0 0 0 0 2966442.8 0 0 794072.5 4241877.3 0 4890640.4 3489403.8 22517200.4 0 0 0 1882826.6 0 0 781818.8 0 916180 2834524.3 0 0 1249110.4 0 4612988.8 712615.5 12682364.8 0 751918.4 3403928.1 2288443.1 0 0 7771648.5 0 0 5847583.7 757213 994990.8 0 0 0 206.1541_20.9 C06954;C19134 Diethylpropion;Amfepramone;Heptopargil M+H;M+H Multiple InChIKey=XXEPPPIWZFICOJ-UHFFFAOYSA-N;NA 206.1541 20.9 3;3 206.4639_117.6 4410816.4 10954909.9 8662569.1 9490363 6128470.4 4870325.8 5850604.5 5779155.5 5344619.1 5123449.7 5823002.4 5697719.7 5117996.4 4814715.5 5721439.2 5062437.3 5442039.9 5468688.3 5599084.7 5561278.9 5790853.2 4944582.9 5092715.4 5270201.7 5553623.9 12423416.7 10769846.9 6028192.8 5160244.9 4091890.2 6294000.2 5425942.1 6336420.7 5592864 6104455.8 6133888.7 6181613 6146910.9 6607574.5 4065412.8 4472826.9 4020127.6 4724328 4601709 5252329.5 6319280.5 5789423.5 5407763 10183714.5 8837421.3 13735969.6 14617238.2 11629043 3904571.7 5927028.7 5724968.6 6304975.8 5636973.9 4656858.8 6157515.8 5449368.1 4718178.8 5633224.6 6209269.2 5512322.2 6263945.1 4774440.8 6001674.6 4950201.7 5599456 6549182.1 5818469.6 6200213.3 5456508.6 7066032.7 11054439.4 4098391.3 4712895.8 5300902.3 5396272.9 5801362.7 5179932.1 5445268.4 6024055.3 5393165.6 5992577.6 5811397 6165335.4 5766477.6 5259897.6 5191835.9 5484039.4 6115361.4 4337832.2 5101611.7 5383485.2 5237530.3 10296370.8 11350371.3 8553841.5 13086943.5 10268987.5 11133284.9 4739581.8 5865668.5 5161791.8 5332469.1 5977001 4838634.6 5367893.9 4986711.2 4801222.5 5491713.4 5634340.2 5400468.6 5675278.2 5657187.2 5162396.7 5580154.8 6177458.4 5678242.5 5341840.1 5357160.1 10858468 5058817.3 5401613.4 4316535.7 5844973 5505253.4 5930920.7 6145810.9 5719034.8 5262861.5 5630857.4 6074938.9 5569388.8 5630422.1 2671046.1 5921692.9 5464633.6 5759749.2 5649656.7 5981490.8 5908846.7 6443304.5 5275551.2 12704503 11211916.3 6373441.1 11670711.3 10075788.5 6222552.2 4412290.3 5688220.4 3890712.9 4974994.3 5277293 6201512.2 6458778.4 5667566.8 5922488.8 5396110.6 5226572.2 6406122.4 4491590.5 5441422.7 4858675.8 6282948.2 5400922.7 4998670.5 6761847.7 5828367.6 5545542.2 12087904.6 6764398.6 6327272.8 6105743.8 6038420.5 6630163.8 4913557.9 5814461.6 5871504.6 5345219.1 6124399.6 6177026.5 6899756.7 5313557.3 5466709.3 5641587.6 4783703.2 6086487.8 5144475.2 4565062.8 6166656 5017329.9 5698796.1 12350432.3 7012187.8 13399505.2 13504297.8 10738799 10875650.9 5857001.1 3926151.4 6451348.6 6196871.9 5049472.6 4929985.2 4576309.4 4444379.7 4742946.9 4816165.6 3962821.4 5100101.8 5745818.5 5456062.4 5836508.4 5953389.7 6381985.1 6045212.3 5449357.5 5199862.7 11964776 11121395.8 5475458.3 5603864 5052773.1 5647000.1 5799243.5 5950360.5 5866443.7 5507688.2 5721511.4 5974401.1 3083867.1 6264533.9 5642960.5 6126509.3 5816998.7 5012766 5550625.7 4305130.1 5967321.6 8381025.9 8213490.4 8674627.8 6368105.4 206.4639_117.6 - - - - - 206.4639 117.6 4 206.886_50.8 67102386.8 151618275.9 157033101.8 150107678.5 59205458.6 69052497.3 82728725.7 65909089.8 68198113.5 62662040.5 82281894.6 68391790.3 60812344 57708514.2 74034497.1 69952580.4 62114638.6 62625959.8 67922018.2 64878615.2 67053973.8 62082768.3 71745151 76136820.4 73752330.3 147739334.5 143099406.1 117797749.9 65890099.1 73069269.5 64327950.2 62666339.6 82930985.9 62268599.8 29988480 65720673.1 73605738.4 71969506.3 75725143.2 60157519.5 57817643.5 66813336.5 67109708.7 62337156.8 50820949 61512614.4 61746057.1 59295608.6 143594190.3 146572296 127579516 140970176.4 130352658.3 127893197.8 70983347.2 74684007 73344538.4 75384530.1 66896750.4 70442002.8 67611202.1 67190347.7 85384421.1 62013373.5 61930624.5 45670009.9 69504780.4 73644185.5 70474584 69514106 64611224.5 83492221.8 71636330.3 63635668.7 139865090.3 133729327 52814166.6 71698183.1 68612313.4 63462104.5 70378316.2 58102941.2 31387521.5 57600571.8 58744434.2 59969184.7 62695489.6 54538563 59907626.7 99303422.3 45764960.9 64534077.9 120293245.1 55809526.7 66506101.9 57548791.4 78315267.6 156252602.1 146908567.9 142957207.5 129374739.9 163801660.8 159314308.2 73634492.9 78509881.9 79460839 55561827.1 78011037 83901303.4 55271978.6 66438090.3 64812565.9 68762372 68520945.4 72880247 61085135.5 69301815 64293717.5 68386428.7 75604365.5 56307856.3 65069622.9 63162546.2 163816896.5 56665680.9 60837561.3 19852102.2 63084425.2 68107457.5 61478468.9 74519695.8 74805752.1 54910216.7 62413528.8 73467309 67902215.5 55439440.3 0 71691774.3 68495460.2 57446676.6 50873607.8 63912489.4 60149080.9 50821084.1 59364220.4 138600671.6 129758154.1 95475829.6 155372306.2 124870413.8 142895764.2 97389305.1 67478904.1 48225298.4 65336284.9 79460536.6 65444512.7 102460301.2 53253748 61233467 58879763 85337780.8 81891186.9 73691554.1 37334051.3 69917684.2 52866232.4 75131603.3 59245306.9 57115286.5 67307933.5 78317015.1 147022255.7 173229788.1 66979525.9 67465991.8 60466427.3 57536280.9 70257698.1 77917540.5 61565554.2 67120703.6 62176914.3 61866716.1 65060416 53256025.8 82794254 58867325.5 61930561.5 58283430.6 57723398.8 55671918.7 55187872.9 59568188.1 58782529.3 132171463.8 86690538.8 125123385.1 111962468.4 150131053.4 138569526.9 57334940.6 67274993.2 68125071 54571199.4 65592247.6 57684289.8 72146619.8 80662785.8 73642990.2 71398243.6 85876672.9 60141121.3 65996414.6 58918166.9 60709027.3 51296106.4 79440201.2 73387793 59714348.8 65542199.3 147574588.1 144047851 64291376.2 55957302.2 69445724.1 61466108.9 64874431.1 63452730.6 52535639.4 111499091.7 59863722.3 63400556.3 0 62173453.1 66601915.7 45466126.9 72573364.3 57019349.7 66430678.3 52215263.9 55960027.3 152272529.5 149438220.6 124692343.5 61851949.8 206.886_50.8 - - - - - 206.886 50.8 4 206.894_55.4 218036103.9 146714139.7 155649571.2 154733166.6 197708917.9 191816719.5 199489341.6 200858223.2 198656634.2 187577869.6 217007951.1 207989257.7 210642096.9 197693678.1 210386744.7 200877695.6 197148762.9 199200773.7 214860454.5 211299853.4 216037577 207890916 207893677.9 225729955.4 204097314.1 165206603.4 164393958.1 194591844.2 226382439.1 226714605.4 211935294.2 205437188.8 216792011.3 196766669.3 225573642.9 211588585 213756563.3 223080782.8 209585575.2 208094879.9 233894764.2 206933841.2 213429456.8 203787126 205832695.7 228862621.8 207619506.4 202973319.7 159120550.5 152410833.5 139728809.1 160250160.2 179422305 180757996.5 204957299.7 210778701.3 202364178 201774343.8 227527598.4 206236561.6 221676966 216548955.5 214877521.5 202922917 212994382.1 238400918.6 217511892.1 206356375.1 226528443.7 223580592.3 203446677.2 197788737.6 194879178.2 212708889.6 168880476.6 175660690.4 213177790.3 209475953.4 200848099.1 212709860.5 210829716.9 223414905.4 259683840 203992092 208691402 197749409.9 196961949.7 207168259.1 205958078 190804949 224546076.2 197448540.2 169400713.2 227485546.3 202056385.7 200985456.7 197048731.2 152262360.6 148461525.4 142868800.2 158942666.6 168223416.8 169687251.7 211574994.1 204021311.7 199228654.6 207599365.4 195963420.5 207228915.8 214481385.1 216576785.6 204081847.7 205574040.5 200294848.6 210881961.3 195526751.3 207495692.6 197014810.5 198545033.1 201522627.2 199617848.8 208626951.8 202317210.6 169544965.5 209735528.3 197949691.8 209459823 197806196.3 197907902.9 197929275.3 198482485 198119412.8 214871425.8 209079875 198445023.4 203002112.1 204236529 339187727.1 203784564.8 204150181.4 208331593.6 204512734.5 201134318.3 196719748.8 214033534 226040147.7 193455571.7 192567999.8 179426283.9 153465194.7 188638201 114257310.4 192686218.7 199477919.2 182390931.7 219074510.8 198369016.5 189333542.4 178772180.9 226441351.1 204962401.2 207019649.5 213193559.9 205058010.9 221743804.2 245152486.2 211914329.5 207997015.5 214528444.3 216588397.7 210759811.3 212261739.4 214776072.7 176394069.4 134157218.3 211323805.7 210330820.3 209915457.8 207727751 216593547 210687307.2 205612445.1 197683307.1 208625435.1 201663522.3 201329328.3 213502528.4 196812512.6 212044840 207942442.5 202280178.8 204813853.1 193144663.1 200947036.3 217766245.7 218681462.6 202996758.4 200025894.5 146078811.2 148452259.8 161312838.7 159941718.5 209343905.4 235879352.1 216456033.2 217072996.1 231581308.8 220847623.2 213315822.6 207364826.1 214170891.1 222952205 213084399.2 219240322.7 210203869.8 224166514.1 210189264.7 208580444.3 195900352.1 209954054.3 214430941.8 216364200.8 170200201.8 164569388.6 211221582.5 210012955.3 223322621.7 211926184.9 198631921.4 204322802 202789048.6 178690993.8 199960068.1 197978963.3 228001771.5 200212488.3 197529963.5 208867079.4 208904018.5 213146936.1 206019162.2 215608615.1 202280148.8 156905257.7 155027412.7 137188864.3 200956503.2 206.894_55.4 - - - - - 206.894 55.4 4 206.9458_51.5 0 0 0 0 4033821.9 2806961.5 0 1257653.6 0 3462754.8 0 739708.9 660977.3 1255521.3 972077.1 841567.9 2087221.9 1007197.5 0 396673.4 2603972.3 0 0 0 5437907.6 0 0 0 2073870.6 0 1386304.8 0 0 1704496.8 1485022.3 0 0 2477010.9 785581.5 585421 3617346.8 0 1196927.4 0 0 0 2294674.4 4046168.3 0 0 0 0 0 0 3645384.7 5267940.9 935749.9 1047762.7 2812193.4 1351554.5 2054567.7 0 1291502.3 1873047.8 1955581.8 692099.4 2526156.2 185042.2 2684278.6 2670649.3 0 5327439.3 2207017.9 3236533.7 0 0 4297683.5 2692144.1 1735532.6 1444374.1 0 2195753.3 0 2680911.3 661996.3 1921915.4 1198130.1 0 0 30391.4 2803583.5 0 0 3336340.8 1328180.1 0 1370668.4 0 0 0 0 0 0 2421332.5 1852784.1 0 846744.4 2157214.9 3612788.4 1597547.5 1128151 1361235.3 1845600.7 1207175 0 1491704.3 0 0 1644014.2 2185430.7 0 0 1448788.2 0 1832310.2 0 7777708.6 915990 0 4374034.1 899559.8 0 1142707.9 2144872.9 1086660.7 0 0 0 1641152 0 0 0 0 0 0 2872023.8 0 0 0 0 0 0 0 0 0 1959628.8 1015674.3 0 2954326.6 0 952663.6 1202892.7 0 3411644 0 0 2212472.7 1316499.6 0 934011.9 1033955.4 0 755969.3 0 0 0 0 0 2420356.8 1116556.5 0 0 0 2941067.9 0 0 7410030.9 1384873.7 1807514.1 1177407.6 0 0 1072413.2 2324112.4 0 2044652 0 0 0 0 0 0 2806208.3 2653509.4 4352966.5 2029340.5 0 250860.3 2833852.2 0 4206615.5 0 969350.8 5060922.7 2772218.9 1790978.8 2635463.7 3277661.6 2370136.5 0 725205.5 2154832.9 0 0 1659533.1 482106.7 0 2714664.1 1479992.9 1563397.8 1580747.1 747578.3 1686543.4 1105075.5 0 0 1111612.4 622965.8 0 0 1748286 1054841.2 0 0 0 0 0 206.9458_51.5 - - - - - 206.9458 51.5 4 206.9618_69.3 0 0 0 335803.4 87709 0 989608.2 1826542.4 0 348341.3 0 0 6486228.1 700897.3 0 74558.1 1904974.1 0 485483 682768.4 1784896.7 4150542.4 486135.8 3520027.4 0 0 0 0 0 0 855945.3 0 0 1011144.2 1789754 0 0 881114.8 0 0 0 0 75781.3 0 0 0 55638 0 0 248835.3 0 0 0 0 0 1955585.4 1537792.4 0 327410.4 436351.2 0 0 0 0 0 4123187.6 569109.9 199357.6 230474.6 3185688.4 0 5340464.9 294487.6 1489782 0 0 0 0 195199.9 4142.8 0 0 0 0 0 37747.9 0 1030694.7 0 0 0 0 0 0 0 197966.5 0 0 0 0 0 0 0 0 0 0 549729.9 0 270920.4 1138430.8 0 0 971287.2 0 2126961.2 0 825384.6 0 0 0 0 0 0 0 0 0 707146.5 0 0 2884171 0 0 0 1613117 0 0 0 0 0 0 0 0 0 221258.3 0 204474.2 0 7079653.5 0 0 0 0 608647.5 0 0 0 0 738864.1 0 0 0 1339072.6 1082082.3 0 641724.7 0 0 0 7189502.7 0 0 0 0 4558481.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 642582.4 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 0 206.9618_69.3 C07516;C07518 Enflurane;Isoflurane M+Na;M+Na Multiple InChIKey=JPGQOUSTVILISH-UHFFFAOYSA-N;InChIKey=PIWKPBJCKXDKJR-UHFFFAOYSA-N 206.9618 69.3 4;4 207.0174_203.4 13464059.4 7900829.9 9450160.6 10636889.6 10744073.6 21934909.7 16994597 15763324.9 26721415.8 27816179.1 22372477.6 0 7350320.1 18923735.7 16901984.5 13855874.9 10690016.8 17509892 4908700.4 36901293.3 10814150.5 11237434.9 15690332.9 29517292 5536781.7 5870714.8 5766456.5 7180462.7 0 0 8094837.1 5972338.7 0 15512882.4 37126062.7 6658160.7 9523095.8 9151069.3 7999370.1 7858734.8 9141884.2 11136914.2 9725312.8 12214322 5931915.2 11308898.8 10800473.8 13631982.2 7678515.3 5705631.7 4866643.2 8865391.3 11712899.9 10954368.8 9940556.8 7024174.1 7112579.3 10617257.8 8142323.4 6320860.7 22067174.3 6591885.3 11976168.3 11346163.7 5134023.5 18449081.4 18744393.3 24922108.3 4100259 17235404.3 16232676.8 15387235.8 6253938.9 19717448.3 11017275.3 12152980.4 10406903.8 7225932.2 3214000 18411971.5 10337907.6 8347697.3 14098631.1 6743988.9 19693126.1 4195028.7 7020118.5 6856240.2 10874496.1 27846957.3 21359490.6 41252257.2 12890263.8 9698593.1 10122112 8856249.1 28725888.8 7062741 2813965.7 5448837.4 2269452.3 5371963 5079368.3 4143879.4 5835364.1 3321145.1 6611800.6 10417423.9 5218469.9 1789994.6 6839370.6 9904231.5 12287057.5 6526429.1 4116955.3 24741084.8 25860466.9 16710253.7 13918586.3 15563037.3 21103629.8 6691007.5 12372677.2 7581770.7 3529914.7 17211076.5 20070950 4743818.4 19870743.3 20391344.4 16240248 16786611.9 12258473.2 20648824.2 29493455.5 10768799.3 17346665.3 22273464.8 30193604.7 22059273.1 14401490.5 19089549.6 18268031.8 17731957.5 26453921.9 16387697.7 7244257.3 8978207.7 2661680.6 6392386.4 19224817.5 5780115.9 15355144.7 12871931.7 25900495.5 0 37326998.6 5965393.4 16457191.4 8892377.7 22420404 18123656 18894827.7 25563777.1 17566352.8 16781825.2 8051195.1 19129539 12722075.5 21780492.7 5105685.5 15336681.2 4623289 6722009.9 1404941.7 7694558.5 14536675.6 4962503.4 8802214.1 15004363.3 5428265.2 14377645.3 4652928.5 17683211 3117463.6 18942779.6 14274524 14733439.7 18487985.3 6784048.4 9746112.1 19471812.6 24980201.1 0 18887250.5 29943599.1 4860714.5 4022321.9 6964423.2 9499971.1 4478551.3 5890205.8 8381631.5 5190622.5 9527610.3 7759496.6 20618302.4 12194543.3 6725706.8 18740110.8 8675194.7 27250483.4 21018795 8973575.3 12461514.4 22598636.8 12355476.1 19558628.8 17336422.8 9300224.7 5645103.8 12679140.8 3589981.4 5003700.2 6844853.4 7159898.9 10955737.6 16283158.1 5157172.1 6347989.6 11755543.3 8737543.2 7106593.2 24105706.8 15215389.6 30389053.6 36370501.2 16194486.9 19702992.3 28853394.4 8565478.6 11831945.4 10186721.4 7733191.5 2896829.3 4265329.8 14683946.9 207.0174_203.4 C01344;C04111;C14081;C18554 dIDP;2-Deoxyinosine-5-diphosphate;2-Deoxyinosine 5-diphosphate;3-(Phosphoacetylamido)-L-alanine;CBS 113A;Pyraflufen-ethyl M+2H;M+H-2H2O;M+H-2H2O;M+2H Multiple InChIKey=BKUSIKGSPSFQAC-RRKCRQDMSA-N;NA;NA;NA 207.0174 203.4 4;4;4;4 207.0507_87.5 0 2473334.5 1466085.8 1258016.4 6713065.4 489380 1197087.3 0 1386617.1 0 3414142.6 1014437.8 0 3902966.2 1065387.7 533123.6 1020928.5 0 2909050.2 1104497.5 1001535.3 746301.7 1039753.5 593098 572717.3 1273268.1 1221650.4 689896 534852.5 1085762.9 1039482.3 769625.9 418441.1 793035.7 526420.6 695759.4 1013837.9 1078224.5 735146.3 358474.2 0 4982769.7 1145596 0 0 1021102.4 0 0 1010910.5 1042715.3 967674.9 856397.7 892168.3 0 0 0 5473661.4 6138162.9 0 1070537.3 818308.6 0 2753612.1 0 0 0 981095.7 732101.8 0 1903646.1 3205398.7 0 2269631 1038054.4 799507.4 946907.6 0 977377.4 0 3893723.1 0 0 819761.5 0 1019258 0 916498.2 930916.9 887731.8 855044.4 0 0 933942.5 0 2341806.6 0 1720897.9 795943.3 831500.2 1124001.4 1886604.7 998218.6 941574.4 1225158.8 0 0 1834280.9 1168777 854540.8 980981.7 0 1148788 855438.9 0 1183575.2 0 663855.4 0 859644.2 4063118.9 0 528803.5 7051815.6 863458.6 340693.2 1020094.8 0 1343125.2 0 831943.2 797296 2246502.9 376804.9 1424096.8 345188.6 816635.1 846367.1 0 902754 1808906.7 4238651.3 0 0 481203.1 0 978865.1 1318974 1374944 1060075.6 1763463.9 0 484947.7 677857.1 945227.2 375238.1 707725.2 0 513773.1 563548.5 515741.8 740678.5 1189817.4 261751.9 957938.7 380965.6 0 887880.8 1446813.2 0 1630753 0 0 466699.3 3131119.6 707676.6 752959.7 812795.8 3002579.7 1262932.1 598130 1703702.5 857754.6 500779.4 1229368.4 1850810.2 210328.9 1404239.4 3115185.3 0 0 4796821.2 781773.7 0 0 5692407.4 1200660.7 1522258.9 1760496.6 2075127.1 2902409.1 1196858.5 1173705.2 318713.6 360548.4 1154920.3 0 4366618.7 2044086.2 768588.1 0 724999.9 1426034.5 0 0 0 1963420.1 0 0 0 1126674.2 962822.9 1389009.9 1000765.3 1158922.6 830067.6 0 1247647.6 820260 4641294.8 784169.7 213415.1 1137641.2 0 0 0 2173907 4240432.4 520600.6 198165.2 442685.5 361477.6 880929.1 0 741710 1052863.9 1612510 1146494.3 207.0507_87.5 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 207.0507 87.5 3;3;3;3;3;3 207.0562_101.2 0 0 0 0 978586.1 1407580.7 303920.7 0 482909.1 0 493208 234174.7 342042.8 951769.7 0 420125 571280.1 516253.2 605034.1 677385.1 334058.1 476985.1 635468.7 2147350.8 820881.5 0 0 566610.7 519756.5 622988.7 499984.3 945854.6 2131405.4 529664.2 633541.6 1848967.4 1092820.7 390231.4 862136 607696.1 798083.4 846639.9 706488.3 0 654808.9 941898.2 1224102 947996.5 0 0 0 0 0 0 0 423620.8 0 374233.8 669865.4 439122.4 880892.2 790704.6 741149.5 474810.6 790300.1 826023.8 1044403.1 563325.6 934927.6 725060.3 464542.8 479278.4 449415.7 692043.5 0 832334.4 773864.1 1033300 734948.7 868596.4 1280060.6 491867.9 755049.1 608991.6 0 506961 553996 551401.4 528614.3 490350.1 686004.3 58078.1 2166338.7 756205.5 1000537.9 631590.7 728516.3 0 2037823.3 2465937.9 1740166 0 2102122.2 743234.8 573480.5 0 506001.4 664470.1 647169.5 923855.4 630678 754662.2 631131.1 0 865060 0 730752 0 594496.1 547453.5 772188.4 670149.5 609467.3 0 783586 542717.4 782177.6 523200.3 807336.4 726583.9 0 0 0 561095.9 605955.7 496238.3 753657.5 0 539290.9 575809.7 629172.9 0 867170 569515.2 0 989018.2 3092147.1 0 0 0 0 0 954992.6 0 681041.4 0 0 0 0 646761.2 672504.2 0 1220422.2 0 420513.4 860468.8 690331.3 2775608 855710.6 0 0 0 0 0 0 561969.5 533066.7 747712.2 641950.1 849774.6 597060.8 1116141.3 585645 677883 1263709.4 559766.3 2366649.5 787128.5 848677.6 902470.1 525459.7 504118.8 538439.9 508638.2 634255.5 744845.7 0 0 0 1014381 1718043 1618243.2 854414.8 1090142.8 955500.8 492616.8 575074.2 612648.8 807409.1 0 334584.3 627611.9 631370 866797.5 823384 549153.8 677736.4 366353.3 749290 806593 886970.4 1145356.1 2254338.9 0 0 809984.9 793144.3 774292.9 0 836629.2 605261 0 0 503192.1 0 499851.7 2158321.4 181833 597807.7 592877.5 392496.1 469710.3 907275.3 0 0 29140.6 450918 207.0562_101.2 C00202 Isoflurophate;Diisopropyl fluorophosphate;DFP M+Na Unique InChIKey=MUCZHBLJLSDCSD-UHFFFAOYSA-N 207.0562 101.2 4 207.1745_31.9 1489820.1 2912880.2 348443 432622.8 5532973.6 18977503 5691149.6 4457456.5 9820657.8 13121940.6 20103961.9 8665144.4 2594574.7 3838236.5 6887858.7 3714391.6 2816637.4 7346733.4 17975912.2 4539597.4 6621988.8 9604437.6 4595885.2 14456225.8 4831672 200052.9 282474.4 14163095.5 9969930.6 21495449.7 3711755.4 5095146.3 15838713.2 5357574.8 4382208.8 12883825.4 13761960.1 3078739.7 8630922.6 4059409.8 5325896.5 12566946.9 13438370.9 3679857.7 10264664.6 16744183.2 4877484.7 8054680.8 299908.8 299049.4 3835015.6 3325688.8 109420.5 0 4450592.8 4366927 4061642.9 4225216.1 5991254.1 10202956.5 3421839.9 11987502.1 3636895 4296802.8 1867811.4 8777684.3 5558135.5 5988510 14847199.4 16379025.6 16859529 4727274.8 4493352.8 4201498.9 223902.7 0 1977349.8 5571256.9 11835598.5 6866498.5 6957853.7 6247111.8 24148348.1 7791679.6 20655588.9 4833313 7833610.7 18295931.3 10775316.8 13734782.1 2515185.6 8454388.5 3313263.2 2877414 3928854.2 10903500.3 16461901.7 226280.8 0 2003006.5 1044279.2 0 0 3964431 14239228.6 8118023.8 4889162.2 3871192.1 12351966.2 6874016.8 4751434 7549834.2 8199763.6 21798345.5 18221861.2 2529827.1 16819969.2 16477143.9 4885813.6 12678863.1 3747018.6 23558126.6 6844022.7 0 8750645.8 5589122.8 3855714.5 5798435.2 6759844.1 4821425.2 3583252.4 12859538.3 5338027.7 10253271.4 4528191.2 7269235 3926385.5 450075.5 11080434.6 10134081.6 6977870 4948355.8 3240146.5 1063468.9 10295176.1 5505845.4 0 0 4093552 5639053.8 1212552.2 1141832.3 12898788.2 9046511.3 3012642.4 3108596 5653737.2 7276926.8 6772378.6 6678176.6 8330919.2 4411703.7 7985998.4 9270777.8 17740960.9 8783063.9 4762175.2 5202952.5 25132151 4966088.6 7207886 6827388 6478372 1173149.5 828286.1 20924016.9 14318757.4 3580283.6 6751443.5 5226742.7 24844901.9 5561063.3 4741221.2 5336422.2 4264675.9 4736175.5 4443758.5 8179925.3 2106697.8 6092706.7 3984900.8 2131709.7 20017844.4 4670880.8 6732667.8 4561228.5 0 0 9278751 1689701.2 0 0 25212593.8 26445098.4 9786369.5 6709671 7915020.8 4052463.7 4861368.3 13527998.3 4613917.9 7084240.8 11752148.8 5178623.5 7970642.2 3634699.7 10394005.5 4404446.1 4536252.9 13400790.7 9433293.5 8080011.8 242522.6 198791 16792637.1 5938299.3 12811077.7 5938784 3851662 11147247.6 5635564.2 12587005.7 3923435.4 4245720.8 1683122.9 5103854.3 6097939.7 6055849.4 14745790.2 6372117.7 4116045.3 8422618.8 4225064 258446 439799.4 3861961.3 3990936.3 207.1745_31.9 C09690;C11350;C14132;C14205 alpha-Irone;()-cis-alpha-Irone;()-trans-alpha-Irone;4-Octylphenol;4-n-Octylphenol;p-Octylphenol;4-tert-Octylphenol;4-t-Octylphenol;4-(1133-Tetramethylbutyl)phenol M+H;M+H;M+H;M+H Multiple InChIKey=JZQOJFLIJNRDHK-CMDGGOBGNA-N;NA;NA;InChIKey=ISAVYTVYFVQUDY-UHFFFAOYSA-N 207.1745 31.9 3;3;3;3 207.4626_117.5 4435606.4 2837502.8 5012163.3 3197986 2593337.5 2659146.3 2662929.9 2625653.9 3544619.3 1217791.1 4521403.6 2130926 2047597 3317676.3 3080046.4 2176267.3 1854101.7 2384146.4 2139609 1913626.6 4463601.5 2751679.4 2953117.9 3050367.1 2113336.3 3278514.7 3535498.5 2120296 1127562.7 3524579.5 1793396.6 1584305 1948821.2 2070027.5 5051611.7 3356338.5 4673920.5 2162874.2 2396366.9 2430006.4 1366568.3 2620204.7 2607253.9 2887705.1 2740764.2 1902393.7 1983059.4 3333067.4 2833261.1 3657805.3 5656811.4 3886586.2 0 0 3536117.2 2547605.1 2416513.1 2059733.1 3490570.7 1873622.8 1930290.3 2236277.7 3150012.6 2064342 3179674.9 2328206.6 2211294.5 3380390.9 2110762.9 1410838.1 2714119 2435499.9 2524674.6 4410172.8 4497897.1 4065176.7 3234662.3 3374903.5 2911209.5 1894337.1 2200906.7 1870147.5 1945945.2 3280553.2 3128855.1 1678653.5 3006869.8 1992114 2412542.2 2604646.1 2368414.8 1173746.3 2018366.6 2341031.7 4384180.7 2980050.1 2098470.8 2326531.4 5729449.5 5126183.3 4518847.6 4264716.2 3564310.5 1950349.7 2572144.4 2656174.9 3777669.6 2880551.2 1869258.4 3163925.5 2306935.8 2551036.6 2523413.8 2385293.5 3184769.7 3170308.2 2983146.9 2411437.3 2128884.3 2054343.7 2817046.1 3991948 2259589.5 4730269.2 1901595.1 1831518.4 2125290.7 2783659.2 2554230.8 2325430.6 2636756.3 2259981.7 2315397.9 2717294.6 2167787.8 2354237.5 1778602.9 0 2294598 1866171.9 2110400.7 2750306.9 3085108.1 2210830.8 2482562 3175990.7 5413633 5327552.5 6792075.4 4605561.5 3904658.2 4241472.8 3421144.3 3562675.7 1630286.7 644554.6 2986071.8 2019269 1801606 1603514.8 3691807.3 2931955.1 2085437.4 2031773.5 2431425.8 2233497.8 2987447.3 3625247.1 3085509.1 3021804.9 2646551.9 1797534.8 2546522.5 3052034.5 2972322 2077799.1 2309714.3 2671817.1 2885732.8 2459687 3621664.9 3940123.8 2702007.5 2274748.1 2418659.3 2794503 3591056 2537325.7 2398471.8 3819826.2 3444958.7 2544012.8 1746838.3 2148208.3 2744669.5 1279496.3 2133994 5278894.8 5958037 4129853.1 3076902.4 4049334.8 2779418.2 2222159.6 2629972.7 2838039.9 2386944.9 1729190.9 2131431.8 2530688.4 3035343.2 2559558.5 2805958.3 2249190.8 2814660.3 1991135.5 3069132 2105229 2444780.5 2300543.8 7327586.8 1855375.1 5326066.3 5443500.8 1745359.6 2145614 2968897.8 2396549.5 1861063.9 2382201.7 2890057.5 1883959.6 2514442.3 2803724.8 0 2531576.9 2053610 3690827.9 3264111 2071291.6 3514993.7 2243109.2 3195657 4171506.4 3720420.7 3751149.3 2384694.9 207.4626_117.5 - - - - - 207.4626 117.5 4 207.8723_114.2 0 0 304623.2 1326141.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198601.3 2440357.2 1237702.9 0 0 0 0 0 0 1154204.3 0 0 0 0 0 0 0 0 0 0 0 0 0 941176.6 2252241.5 3374079.6 85431.2 4996858.7 4945270.2 2479673.3 1892015.4 2542256.8 1571730.6 1026155.9 607156 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2059997 1005880.2 1434510.5 1808410.9 1607431.8 822239.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 799536.8 1801615.7 2271659.8 4242167.1 2121252.1 2043535.3 1654744.8 1276190.1 641422.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373362.6 3098202.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1762288.1 3215107.2 2124965 2100596.8 3757399.3 954479.1 495506.7 468003.6 4923729.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1054769.6 1182888.2 2104321 881379.9 1305063.5 1559505.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1349106.5 1049364.9 484000.2 689405.1 2300900.3 1164884.9 1466598.1 1558013.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 606875.3 3240187.7 3311716.6 1680971.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1290883.2 996767.2 0 207.8723_114.2 - - - - - 207.8723 114.2 4 207.8725_299.9 0 0 6071601.9 8533184.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18991094.7 22880089.9 6276577.6 0 0 0 0 0 0 5547668.9 0 0 0 0 0 0 0 0 0 0 0 0 0 9360130.2 10201604.8 5330581.4 1220323.3 62317807.6 69449261.7 3824076.1 1956522.5 1965169.9 1263722 835929.8 621728.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41085334.6 47062257.6 2238745.7 1999961.1 1517288.7 748481.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15302611.9 17488807.2 2702572.3 0 28818804 32112515.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22911201.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33897126 39876366.3 3016231.5 1854984.9 41977530.9 2595916.6 476223.5 388286.3 1056927.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58459625.2 8255784.1 902241.6 864235.5 43999.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17890208.8 8893266.4 1957139.5 0 27088808.1 29641618.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45587873.7 50398754.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8229573.9 8594759.6 0 0 207.8725_299.9 - - - - - 207.8725 299.9 4 207.8892_50.6 1027460 3513554.7 3785025.9 3265554.9 807477.2 1124145.7 1284469.8 818477 1301198.5 1202222.5 1839560.9 798921.9 796988.2 2159998 1304223.5 1064343.1 828073.3 4079330 865900.4 890026.8 1539965.3 928130.1 1108425.4 1164258.2 1103571.5 3671063.2 3069565.3 2606029 834453.5 1043190.4 764228.1 1063675.3 1689010.4 914340.6 0 835217.5 1306833.2 1257472.7 1240602.8 0 0 935137.5 1257396.9 674530.5 2631804.8 987524.8 822005.8 929174.5 3279344.4 3133131 3325513.6 2388088.5 2960190.6 3102729.5 831052.5 1167639.5 1743204.9 1201164.2 1056250.4 1507741.6 1014447.1 1015851.3 1059629 2921389.7 897039.9 3075974.1 1070228.2 1247740.3 820806.5 1006536.7 910653.4 1311414.7 1038644.7 909244 3533196.9 3876754.5 2481376.5 1167509.8 1046321.5 1852956.5 900248.5 789461.6 0 848230.5 3013340.2 757880.3 993680.1 867376.7 791577.5 1605824.3 517219 917537.4 1914472.3 646656.3 928038.3 831432.8 1087467.4 3734576.8 3775463 3385412.8 2677482.8 3078959.3 2782820.7 837227.9 1114822.8 1016819 679726.6 1525194.6 1171044.8 4344416.9 978669.9 839656.6 891238.7 1149108.3 1727373.6 959464.3 956096.4 926824.6 1113129.7 1087899.6 2214744.3 2606432.2 1002036.2 3392521.1 1587018.8 885154 0 847986.3 840256.9 821106.7 977049.8 999136.5 1391310.7 4306210.4 1142959.7 1259955.8 3819701.8 0 1024979.6 1018023.5 814911.7 794095.1 1180469.5 932551.6 4097186 726619.3 1846129.5 1794602.8 2350058.6 3322753.2 2827376.4 2308071 1460972.2 1092755.7 0 1062262.9 1245742 862408.5 1790796.6 3630732.6 3252890.3 711273.2 1344729.6 1264674 1340898.4 642487.9 984180.6 2036052.6 2005748.6 825922.6 1237853.6 905414.1 1366928.4 2844818.2 3275781 962523.6 1028334.4 934166.5 945269.1 1197265.6 973205.3 840900.1 787474.7 851156.3 0 809886.5 644617.3 1292588.9 801459.1 1109795.2 2440243.2 663767.6 853799.5 1804012.9 1073772.5 5514886.6 1958268.2 1379308 2405799.9 2366263.2 3645071 2812398.7 882902.6 1190182.6 1029294.4 2279469.7 966115.3 749321.6 1072767.9 1170288.4 1093277 1325597.7 1309235.3 1507800.5 2507111.6 638431.3 707917 878613.1 1472766.3 1016742.2 738093.3 951139.2 3972679 2978641.1 1025642.2 991501.9 1199010.8 859983.5 1284186.2 5154408.4 3239071.8 1879200.6 946081 1173704.7 0 801118.7 1119800.6 677105 1137736.1 1546828.4 1020478.6 674308.4 837923.4 2798214.3 2505058 2736163.1 926386.1 207.8892_50.6 - - - - - 207.8892 50.6 4 207.8973_55.8 2139090 1271597.3 6648754.7 1406716.8 1683213.9 1652612.4 1408363.5 1446780.1 1509369.6 1505156.9 2842259.3 1581060.4 1679296.8 1472249.1 1479895.6 1541927.8 1648760.8 1608347 1464986.8 1637264.6 1597148.6 1673897.9 1615022.8 1608346.4 1584597.7 1345055.9 1293819.9 1503444.7 1636832.4 1750378.9 1661562.2 1668427 1555061.2 2626408.8 1450861.3 1461017.8 1629536.1 1734593.7 1487070.9 1405216.2 1514584.5 1548922.1 1614728.3 1469698.9 2094608.5 1480685.4 1511403.8 1426884.6 1422756.6 1276011.9 1321264.8 924126.4 0 1408851.3 1645237.5 1083735.1 1451279.4 1933610.5 1794970.2 1441635.6 1941630 1689484.2 1468474.2 1614136.2 2277280.2 1583239.9 1654340.6 1471242.4 1716655.7 1994292.7 1197928.9 1646046.1 1599600.4 1466660.7 1218676.1 0 1729451.4 2090459.6 1411370.6 1497248 1658232.9 1633979.5 1952922 1504256.8 1427467.1 1090748.7 1168575 1237265.8 1497284 1445418.3 1804087.5 1370461.7 1079463.8 4701306.3 1649859 1523372 3848474.1 1083835.9 3240962.3 877501.5 712026.6 427251.1 710296.8 1813983.8 1992084 1479043.9 1603312.5 1535194.3 1755141.3 2218706.6 2611826.2 1260159.9 1414911.8 1687646.8 1804687.2 1874211.6 1263234.2 1520509.3 1555309.8 1817071.5 2017020.4 2294611.3 1794398 872291.7 1988905 1103079.2 3017845.4 2996594.6 1971050.1 1369823.5 1808475.9 1238143.9 2303089.9 1569094.9 1189399.2 2055159.8 1321341.3 0 1175589.3 1646629.4 1785895.2 2114745 1772352.5 1641472.7 1925974.2 1991679 1555602 1328429.3 923551.3 843535.5 1586983.3 2065674 1290944.7 1175658.7 2264966.7 1911419.7 1345803.9 1605832.8 1154602.1 1580794.2 1406357.7 1591454.3 1639417.2 1415921.8 1513684 1449572.8 1376516.2 1456953.2 1559270.1 1331921.4 1545649.4 1637317.2 1788097.8 2204823.3 953227.1 1212235 1469424.7 1533222.2 1686137.8 1717159.4 2957668 1551274.7 4000770.9 1607021.2 4672696.3 1411374.3 1332785.5 1384301.8 1575088.4 3672912 1299646 1992555.8 1264272 1314978.9 1312575.9 1630635.5 919327.1 2151429.2 999583.3 961050.8 1072580.9 1265434.5 1506177.9 1742160.8 1544885.1 1332209.2 1537869.5 1724699.2 1787503 1907656.1 1711196.7 1857219.3 1587793.6 1912779.3 1621643.9 1583734.6 1455770.3 1587843.4 1494664 1640203.4 1749075.6 2131680.1 0 0 1300802.6 1483937.8 1680048.6 1529225.7 1371969.7 1702437.8 1514804.2 1442327.2 1555845.8 1301960.8 4579014.6 1650540 1096935.7 3881228.8 1407673.8 4198218.2 1509108.7 1765478.2 1487176.1 879530.7 956639.7 802688.7 1497699.6 207.8973_55.8 - - - - - 207.8973 55.8 4 207.9723_75.6 996624.1 848182.7 720490 0 0 0 308348.9 0 0 0 820615.1 0 0 0 1129229 0 307179.9 682729.2 559720.1 0 397488.4 0 0 766725.2 256575.2 298824 489755.5 287090.5 288138.9 553746 0 121301.9 167587.7 0 2015180.9 107545.4 550622.4 695888.4 0 820921.7 310646 1210096.4 480221.2 305009.6 0 249756.2 0 0 0 221866 0 0 0 0 269209.3 273420 0 322881 0 342173.1 392873.4 488613.7 400659.4 248269.9 339771.1 1201505.1 396701.7 994937.8 477374.2 857149.9 616302.6 0 446562.7 1489506.5 0 252253.5 347270.9 629798.7 408992.4 428663.8 571946.7 974602 2118765.3 307018.8 238090.3 0 0 330573.6 383983.8 142583 660072.7 508784.6 1370332.1 572950 0 0 646989.7 0 0 0 1038474.7 129155.7 619834 365404.9 0 0 445292.2 167181.6 304933.4 1316222.5 0 255508.3 667982.3 1686729.4 649384.7 345313.2 350380.5 385288.6 212044.9 852141.3 0 360453.9 0 859747.5 0 283251.5 1397633.9 0 761776.2 279700 0 144026.3 760300.3 275091 211468.3 488242.3 0 0 253603.8 643693.3 273509.7 308439.2 163186.6 156750.5 484938.9 1138338.6 688792.2 1310501.1 749613.2 343861.2 613469.9 412314.9 141073.3 588668.2 1331316 612852.6 0 0 394199.3 625166.2 0 0 722352.6 543403.8 1018467.1 1315861.1 618353 573578.5 270585.4 203540.4 655334 448365.1 339329.5 1073115.5 362139.1 935120.4 480951.4 338218.6 336531 951605.1 0 0 2200635.2 658005.3 0 137198.3 560098.8 504850.4 769049.1 0 0 467505.3 0 222715.9 155382.1 115780 1016639.7 1335466.8 666845.2 0 376556.2 370452.7 427867.6 0 440591.5 0 408375.7 527669.1 356675 941235 0 433020.9 0 221336.8 322071 956516.8 0 0 0 526336.9 450690.1 348729.9 0 0 0 0 472120 293307.1 0 539177.4 281275.7 195327.1 745591.7 966317.6 0 0 0 369824.8 744651.4 2498918.8 272183 621690 486315.1 0 643714.5 536082.3 441192.8 207.9723_75.6 C10987 N-(35-Dichlorophenyl)succinimide;NDPS M+H-2H2O Unique NA 207.9723 75.6 4 207.9895_21 577168.9 293624.3 247454.6 224178.6 249736.6 259663.4 227220.4 321821.9 196705.6 0 239972.9 0 195310.5 292021.7 224922.3 172843.6 249467.6 218414.8 236879.1 229607.4 0 229152.6 261158.7 222534.5 297730.5 222951.3 137473.2 1225793 247980.2 91097.5 263526.3 255129.4 245236.4 2912943.6 3000705.6 285210.4 211547 266851.6 221187.1 198290.2 0 157885.4 276409.9 121978.8 308508.5 0 168433.1 90595.9 230302.1 213026 288167.7 0 0 0 174867.1 199115.1 224534.8 172408.1 0 128953 0 185068.1 158532.2 147029.5 0 0 159156 121599.4 227437.2 1131885.5 179223.3 0 206070.3 220794.3 0 0 162875.4 607042.4 174979.9 879779.2 183925.7 202044.5 156752 148723.7 127403.4 173334 988188 0 151878.9 0 162081.4 0 139608.6 0 0 0 3431942.6 223427.4 274061.5 211987.1 94650.9 211531.2 222680.1 175222.8 0 0 118808.3 0 877616.9 119980.9 2020808.5 25791.8 0 0 118840.5 116649.8 96056.7 192133.5 102194 810325 0 204956.9 2480264.9 0 0 127400 196693.8 156665.9 150351.4 109190.2 1335674.6 0 0 0 0 132419.6 93062.6 80476.6 0 95231.8 118300.7 0 167262.7 129681.9 93272.7 945705.4 0 0 0 0 0 129886.9 100734.6 0 140722.8 157998.7 0 0 143051.8 175701.2 0 180258.6 144193.9 0 145841.1 0 499388.2 166198.6 152480.8 151282.9 0 165676.5 175079.6 0 0 137288.5 0 165230.6 0 126229.7 2121218.5 0 0 0 0 820976.8 99680.2 602175 2621098.1 1785149.4 0 0 189391.9 0 123700 0 134642 0 150875.2 101716.3 0 0 0 1194305.2 1168106.8 0 0 0 0 286831.2 0 0 153123.3 95835.8 0 246384.9 150387.4 2283490.1 0 64901.2 75557.9 121870.1 0 0 0 2355647.5 128029.5 0 110978.5 47463.1 0 0 90751 465900.6 1263685 190434.5 0 187770.1 143805.1 135945.1 121866.5 48045.7 119944.3 158194.4 112287.9 0 104428.8 207.9895_21 C05706 Se-Propenylselenocysteine Se-oxide M+H-H2O Unique NA 207.9895 21 4 207.9983_71.8 675062.2 13253440 6796461.6 6907492.5 1304461.3 239006.9 278320 622437.8 432042.5 0 2239928.6 481833.8 518664.5 0 371351.7 256820.6 674889.8 1405432.3 1300682.2 555826.3 0 0 0 2283383.1 355085.8 6984461.2 6722820.4 3121371.5 287353 2260049.5 767291.5 931844.5 1629786.2 307608.3 0 1420330.6 1282348 146509.2 324855.6 658479.6 0 192695.3 30682.2 115113.2 0 445642.5 0 282606 5548190.4 5180169.9 12810473.2 14249070.5 7268541.3 7363742.7 715610 421029 533840.3 0 667988.3 1077722 772006.9 3685820.2 770516.8 1057467.4 1060208.8 609016.3 528026.4 721489.5 1021861.1 737716.1 2886353.6 624393.5 0 0 6794770 7089384.9 348028.5 593404.9 718931.9 799054.5 1422898.8 484161.3 757551.7 404097.8 552525.7 258467.5 541335.2 818610.4 313792 958763.6 350498 972112.1 1720943.7 252857.4 0 443888.6 563092 5697438.6 5555202.3 12799669.5 12145121.6 5678334 5623797.2 518213 0 0 892819.1 770793.2 807205.2 1217817 745024.3 867096 655583.3 968497.8 2124417.5 0 1001999.6 1783992.7 716192.5 597650.6 0 2117039.9 0 5609250.8 905310.8 830854.8 545634.8 587352.8 1335412.6 618088.6 455413.7 1620341.7 859206.8 704659.4 427801.5 1679230.2 654860.1 0 629318.5 583104.9 621291 0 563337.1 473263.7 706530.6 1086433.4 8097738.3 8518353.6 15071725.6 11585757.2 6814071.5 1518293.2 572646.8 852360 350565.4 0 0 0 890027.9 0 325998.1 287988 913623 935961.2 734458.2 0 389661.9 0 840518.1 485078 0 4537287.6 456756.6 7100074.7 2838554 945330.3 1494157.9 525355.8 475281.4 438444.7 886023.4 0 0 292511.1 3015820.5 565269.2 469793.7 644809.6 1231316.1 0 278207 807237.3 631114.6 1135398 449919.8 441607.7 7875884.9 7120125.1 13212263.9 13798794.8 6110528.2 5714651.7 504078.5 0 588802.6 0 507207.1 366847.8 588105.3 1487191.9 687467.5 372919.4 1046076.9 0 1178735.9 714869 380121.4 0 0 361024.5 309100.8 460402.2 6725516.4 6539910.3 0 0 1230480.9 1238899.1 138532.7 661701.6 573931.1 1674492.8 0 0 0 355277.9 196535.9 974153.1 1414748.4 0 0 65406.5 274631.2 4694517.3 4352888.3 10657560.8 434076.5 207.9983_71.8 C01005;C02532;C14842;C14844 O-Phospho-L-serine;L-O-Phosphoserine;3-Phosphoserine;Dexfosfoserine;O-Phospho-D-serine;D-O-Phosphoserine;Bromobenzene-23-dihydrodiol;3-Bromo-35-cyclohexadiene-12-diol;Bromobenzene-34-dihydrodiol;4-Bromo-35-cyclohexadiene-12-diol M+Na;M+Na;M+NH4;M+NH4 Multiple InChIKey=BZQFBWGGLXLEPQ-REOHCLBHSA-N;NA;NA;NA 207.9983 71.8 4;4;4;4 208.0138_49.4 104214508.6 211222924 151999513.3 153327208.3 113131106.2 138270766.9 116815646 143504145.5 128516483.3 172647545.6 125372040.7 140757395.1 118320926.7 125235188.3 115843293.8 101552238.6 113517317.7 124886783.6 130384402.7 120383724.9 157631362.9 128584856.5 104079155.7 107812006.6 115410787.8 160101810.3 155445088.1 165793909.2 143486722.1 122646915.5 135428373 143389829.3 120652873.4 131796705.4 124728553.7 77526076.8 115862838.4 86933962.4 127943462.4 124425944.2 57124461.4 144760099.1 123683793 105710709.8 135397736.1 119444618.5 104677858.1 98697753.3 145221650.8 149496117.5 207850105 207693806.9 134893198.1 131429979.1 146383436.7 112730654.8 125766702.3 141935578.9 100229234.3 165169100.8 167249973.4 175085745 133498255.4 123646922.9 147638812.9 160042442.8 114648234.4 134186302.2 123118686.8 122148591.3 172922560.2 118579038.4 140450679.8 99937118.9 150272844.4 137476266.4 91324526.3 156009366.2 119967568.7 125533192 99749236.9 107269929.6 141007174.1 102899355.7 120301059.6 113218966.5 117732695.1 91209491.3 151823279.8 105082937.6 99139012.5 87705873.5 129574696 82468489.8 131598936.3 102453469.5 128751352 149957642.2 148787522.3 196457869.5 188611508.7 158525521.1 156070933.2 104055550.7 127012410.4 119066228.9 131558416.4 142369717.3 109471605 148121349 128749764.7 137459521.4 131127794.9 126737788.1 137911804.6 110447037.2 108152621.2 124597867 117591637.6 108163199.5 107418495.5 142148763.9 120568455.7 154419368.7 140862014.5 117901032.1 107341886.6 119580361.4 114312277.3 129299337.6 113342192.7 129667272.8 130980826.2 142642009.7 111490222 84865107.2 104844895.9 31173825.3 100280224.6 93831512.7 128416240.5 121542238.8 116333681 100069208.5 102843641.4 129496743 180751187.8 169256979 215882257.3 191836926.1 143771201.4 99636043 139241452.4 130638811.2 160843980.3 107801784.1 100162261.3 120595643.5 146280115.1 108854975.2 126918428.6 121739846.9 108803608.3 110140823.7 138189521.9 153916805.5 109612600 104529661.4 135372438.7 83645907.4 100907191.8 120387128.2 142684458.4 175356205.9 132258441.8 85756062.7 118539041.8 110728711.4 154593226 135720225.4 150425079.2 129769358.9 93836884.2 96614747.9 126838025.8 121135033.8 116296003.9 128169345.4 140972594.2 120301381.9 103894387.1 126424543.7 118888314.1 119460884.4 126626783.3 112756089.1 198143883.1 192359744.8 192726328 193096865 156299907.5 152355151.1 123353940.6 113267850.5 140820602.8 114773386.8 146072227 129590560.9 122623658.8 128855447.6 113799128.3 117270827.7 147111535.9 116297059 150286769.3 117112215.2 131790314.9 94357259.8 125896722 150178814.5 110990145.2 155160672.4 163824019.9 163215943.6 122948375.4 150172432.9 124114296.1 125152193.3 95023886.4 114928202.3 101186769.2 145508895.5 97733150.5 99896869.6 28605780.2 107605870.2 84637876.6 132935123.4 121591207.5 130251542.7 129701281 116154322.3 91990599.4 159452235.4 148172920 183800844.2 97565092.4 208.0138_49.4 C18346 4-Methoxy potassium salicylate;4MSK M+H Unique NA 208.0138 49.4 2 208.0209_89.8 733802.4 1843307.1 46630691.8 67365258.6 1057729.2 2042599.1 1583695.5 1616607.3 1245310.9 1168897.5 1389759.7 1159970.2 1136769.5 1006164.4 1060514.1 1092533.6 1185758 1099239.9 1472160.5 1058719.4 1067303.6 1653962.6 1011063.7 1152745.9 1019636.3 611545.6 279808.1 1000788.7 1392711.7 988869.7 1098645.9 755814.2 1098337.6 900416.6 781746.7 29903404.2 937252.3 1256482.1 893517.8 1037422.7 1157886.4 1095079 860485.7 947386.4 1171245.4 1168139.9 1182183.7 1491324.2 767547.1 636194.1 0 0 0 0 0 0 38447990.2 108782.8 33608111.4 235829.8 248979.7 199001.4 99817.3 418641 567228.8 418683.2 122148.3 27464.9 0 38084102.4 0 0 0 32135126.8 0 0 0 0 0 39348589.6 0 42901 724.1 140749.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2939322.7 742529.1 0 1711938.2 2947532.6 2858675.8 2752355.1 3763874.1 4730180.4 4767522.6 3571085.3 2254501.7 2616377.3 3618531.3 2658521.9 2885950.9 3874840.1 2616160 3758017.8 2888307 1248439.1 2625306.9 3637993.5 5000164.3 3911235.4 3531633.5 3384328.3 2908212.9 4413128.1 4734666.1 5047101.4 2799192.7 2899560.9 3076494.8 6953826.2 2555647.2 4341656.5 3560292.7 3696353.3 2918020.9 4051055.3 2714574.9 3525591.6 0 0 0 0 0 1768398.9 2514444.4 3755655.8 4321403.3 3405684.2 4495057.3 4073510.8 4276805.7 4126453.6 5943828.3 3146410.6 2784600.6 4002277.3 3598235 4595320.1 3791784.6 4327332.8 3747918.4 3311877.4 2992051.8 4044624.6 3873827.8 0 2789921.3 2648540.1 3426366.4 2787445.7 2626164.1 4683808.1 3239424.3 3226404.7 2872752.9 2566774.6 2187522.2 3910197 2725278.5 4241235.3 3749022 4289335.3 3209240 2761319.4 3887787.4 2690904.2 3468831.5 4190587.6 3342206.3 2316578.2 0 0 0 0 1121038.5 1409349.8 1254460.7 76171296.3 1421100.8 1248652.8 1477806.6 1325812.3 1524886 1533621.7 1841891.9 1357366.2 1718656.6 1591099.7 1799147.8 1274311.1 30032482.5 1727582.7 1505196.8 1499072.9 0 0 0 1143591.9 1139992.8 1404492.5 1495424 1375587.5 1257200.5 1436579.5 1637433.6 1721570.7 1946547.1 1618468.7 1369107.5 1723231 1527285.5 1240547.1 1290331.2 1296014.9 1188469.7 1052179.2 1154648.1 1120646.2 1221408 208.0209_89.8 C00715;C03066;C03079;C04409;C05947 Pterin;2-Amino-4-oxopteridine;2-Amino-4-hydroxypteridine;3-Hydroxy-L-glutamate;3-Hydroxy-L-glutamic acid;4-Hydroxy-L-glutamate;4-Hydroxy-L-glutamic acid;2-Amino-3-carboxymuconate semialdehyde;2-Amino-3-(3-oxoprop-1-enyl)-but-2-enedioate;2-Amino-3-(3-oxoprop-1-en-1-yl)but-2-enedioate;L-erythro-4-Hydroxyglutamate M+2Na-H;M+2Na-H;M+2Na-H;M+Na;M+2Na-H Multiple InChIKey=HNXQXTQTPAJEJL-UHFFFAOYSA-N;NA;InChIKey=HBDWQSHEVMSFGY-SCQFTWEKSA-L;InChIKey=KACPVQQHDVBVFC-OIFXTYEKSA-N;NA 208.0209 89.8 4;4;4;4;4 208.0394_110 346951307.6 807949238.9 649176314.3 633318970.1 399525016.6 367172685.4 353543522.8 370786375.1 351532754.2 351513989.7 375924618.4 354391060.8 361653099.7 349561868.7 314327011.9 347779494.8 347213454.5 354237943.3 349418146.2 368276319.3 347625531.7 336924018 329803530.3 332685205.5 300968974.2 607431439.2 575191485.5 347478894.9 341071257.1 334093703.1 367119759.3 352175008.1 374928993 311960672.4 359660273 361070291.8 343822931.1 345356467.8 350283940.8 254505830.2 279455691 274643036.6 295111047.7 312395470.8 312633272.6 335140081.6 350517511.2 320944439.3 516185947.3 515220848.9 728468700.1 692306106.1 665807072.8 884244930.4 345544373.4 350046618.7 355235066.1 358684121.9 351614075.1 351488826.8 355016001.5 353001265.9 347523602.6 361102116.4 355515323.1 371780001 362808363.7 361048784.7 341501178 369180266.8 366025138.4 342210589.2 346505198.9 333239906.6 565761318.8 708467023.1 330121647.1 321008435.3 299657051.6 319598302.5 336756736.2 338955157.6 349608298.1 339426176.7 339971138.9 346826965.4 323607878.2 332327021.7 340387152.3 329977007.8 315394012.8 338988114 315028571.2 331142631.4 338223814.6 327224569.3 344679421.2 546462229.2 509348341.8 312646357.4 478939423.5 594199627.9 583669931.2 353961794.5 339500246.6 360950954.2 337941570.2 324285015.9 315696948.4 335264737.9 327003644 321513066 332118681.7 322235922.3 334877785.5 317406542.2 309248859.8 343200078.5 335365588.5 317684635.2 309223512.5 330622716.3 320038283.6 560034465.6 339605782 311980056.2 335987114.5 344139175.3 322273019.9 307121445.6 336023478.1 347641859.4 357136010.3 352310481.6 348215856.1 345724435.9 353130992.7 342924648.6 345916317.4 351633404.1 348714980.7 343679973.1 359064839.5 357218178.9 360566917.7 360538171.8 636255390.7 615627661.9 964922189.9 640090981.3 745765185.3 373972135.8 341159401.8 321260410.4 338599420.2 319313703.1 324296241.8 370586681.1 356744595.4 345708685.9 353159756.7 349512231.8 350162336.1 361973481.4 327564255.6 368743266.9 319220622.5 314086927 361814356 368728555.4 370616246.6 344894998.8 376482407.1 772761882.9 393403671.7 328774667.8 334965626 324293198.4 337270194 344568979.5 365003926.4 368624987.2 343374863 320312065.2 351891069.6 346802184.6 348931363.1 330575173.8 349012173.6 316879431.8 363564092.9 339050659.6 325354769.5 319463456.1 338208877.9 352810840.9 562281936.7 437297939.9 794153293.5 769140432.8 632475950 616284052.3 357127294.6 348245027.8 353550406.7 350158253.9 335522907.6 311685101 285845645.4 296439000.7 296707684.1 276362583.3 284510076.1 311526864.3 345359336.9 335511710 309822966.6 329980127.9 343147325.4 350563894.6 347663863.3 353786443.4 760947409.2 654184175.5 334101259.8 356944700.6 329966459.7 339803980.5 342342779.5 363649798.8 361631668.2 313835036.5 369655370.4 339710805.6 323647170.7 356971382 360510432.6 375644256.4 367959915.6 337494939.2 348724610 354469765.2 376327231.9 513184569.2 483908467.4 542492925.6 338106327.3 208.0394_110 C10714;C18969 Maculine;13-Dioxolo(45-g)furo(23-b)quinoline 9-methoxy-;Chlorphoxim M+H-2H2O;M+2ACN+2H Multiple NA;NA 208.0394 110 4;4 208.048_81.7 2102431.7 4289997.8 4060701.9 3321426.7 944998.6 0 0 0 0 0 0 0 0 674990.7 0 0 0 1950392.8 0 0 0 1621442.1 0 0 1618702.1 2626840.4 2850993.2 2318190.9 647734.2 1144237.1 0 1963377.6 0 0 695754 0 0 2258217.2 0 0 0 0 2017522.5 1759168.6 0 2871323.6 0 1509163 0 2456662.3 5989841.7 5112205.4 1484062.1 2272118.6 0 1077519.4 0 0 0 1532577.3 0 0 422087.1 0 0 0 0 0 0 0 0 0 0 0 3933336.1 0 801410.8 2027142 0 0 1819438.3 0 0 0 0 0 0 0 1595172.5 0 0 1628322.5 2297662.7 0 0 0 0 2747044.2 2679885.1 4976053.7 3886449.2 2495977.6 2055543.4 0 0 0 1427087.7 0 0 0 0 2154876.1 0 0 0 0 1570891.9 0 1430464.9 0 0 0 0 2510170.8 0 1699504.2 0 0 0 2476454.5 0 0 0 0 1016695.5 0 0 0 0 880547 2032597.2 0 0 0 0 0 4652330.2 4146705.8 5440626.5 4787457.8 3400960.4 1585162.9 1651732.1 0 725327.7 0 0 0 1561591 1231098.7 2065524.1 0 739094.5 0 0 0 0 0 0 0 0 0 1059862.5 2972961.5 2036953.3 0 0 0 0 0 0 0 1319072 0 0 2272462.6 1766541.5 859778.3 953739 0 0 0 0 0 0 0 4174087 4556709.3 4010421.8 4684716.7 2723136.2 3405332.3 0 0 0 0 0 0 0 0 0 0 636762.2 0 0 0 0 0 0 0 0 0 3178109 3277992.6 0 0 0 0 0 2346026.6 0 570071.7 0 0 0 0 0 0 0 0 0 0 438563.7 2210433.1 2053720.9 3739610.4 0 208.048_81.7 C01359;C07833;C19117 PQQH2;Reduced pyrroloquinoline-quinone;Ethchlorvynol;Cyometrinil M+2ACN+2H;M+ACN+Na;M+Na Multiple NA;InChIKey=ZEHYJZXQEQOSON-AATRIKPKSA-N;NA 208.048 81.7 4;4;4 208.0557_64.4 8130625.7 5876164.8 3433099.5 3443183.2 4189526.3 2965761.5 4906421.8 3484016.4 5931036.7 6290744 2486420.6 5600317.8 8069407.7 6946728.8 4594785.2 2108302.6 3168830.1 6427114.5 8316681.5 9730514.7 9655425.7 6695588.7 2236294.1 4371206.8 3019751.2 4497404.7 6766607.8 7428906.5 4755080.4 3632795.4 2782971.2 1134916.8 2601653.4 6651981 4938102.9 3748984.5 5296242.6 2003008.9 3984200.9 3331702.5 4185113.6 3954353.6 1945669.5 4758343.7 4776240.1 3170909.3 2589508.6 582769.3 3543391.6 3288389.2 2911619.8 5083965.2 5224310.5 4933990.6 3532382.1 5246119.6 5817222.8 4665283.2 0 4009562.8 5623734.7 3169336 4096396 5050961.5 4963362.5 5864135.4 2366358.6 4523208.4 4566521.8 8438618.6 4718661 3836168.5 10066173.6 8360748.1 4028277.3 2890026.3 2798135.8 11217952.3 3161089.3 3205717.4 5158443.9 3208837.6 8295052 1584576.2 2092593.3 3419208.3 3907845.5 3986384.8 3862428.7 4444975.8 2156253.3 3003461.6 4016249.1 6258414 3516947.5 2267974.8 8321305.2 3311676.9 1846458.7 2397196.1 3584523.9 3356271.9 2895341.2 3628262.8 4098332.5 3680934.9 3568976.3 4246610.3 2836702.9 4052135.3 4025659.6 4468438.7 6085539.8 5205611.7 5499669.6 4730946.8 3675854.1 3161672.6 3827051.8 4315734 2982190.4 5229083.2 3303041.7 3163890.1 4254980.2 4203902.1 7302816.7 4167358.6 3863563.9 3603174.9 5587211.6 7610764.9 4691537.1 3780068.6 4130218.3 4955306.3 3280693.6 0 3666408.2 3595629.9 3101810.4 6052929 7070883.1 3327702.7 4521390.4 6858532.6 17394018.1 4290848.6 4933783.6 3287981.9 4451493.3 2967668.4 2576983.5 15757189.2 7022997.8 4340982.5 3752038 5101779.7 3951690.4 3155266.8 2730479.4 5017102.4 4022674 4000256.2 4402771.3 5689686.1 5367945.7 1444223.4 7811248.8 3632687.8 3658337.7 4556092.7 3422995.9 6585287.9 4044939.8 3644014.7 6089479 5437041.6 5896678.2 6611616.3 3327381.5 4126112.1 1391763.1 3455044 4152599.6 4056900.5 5555383.3 3963510.8 4179426.2 3092142.5 4212101.8 3806300.4 3718529.6 2931446.4 5439244.9 3939914.8 5041587.8 6950188.5 2906890.5 3013343.5 4729109.1 2942909.7 8267640.4 0 4661485.6 9449837 3482790.4 5942994 3208389.5 8616463.3 4010345.7 5526829.2 4043098.7 4936765.1 3340461.7 3816372.8 4419128.2 3429331.3 3932732.2 4316441.3 4011280.1 3200834.5 3654697 14260926.4 0 3955866 5418030.4 5634239 3175086.1 3728436.7 4387755.2 4577271.4 3334198.5 2932330.3 0 3961641.6 5768215.4 3475165 6661917.6 3594665.5 4172517.3 2265593.6 2684822.4 2074058.8 4477038.8 2108727.7 3846175.5 208.0557_64.4 C19058 Benzthiazuron M+H Unique NA 208.0557 64.4 3 208.0626_67.6 0 0 0 0 0 0 0 0 0 2037087.3 436326.1 0 0 3462458.8 0 0 0 378057.7 0 4905217.4 0 3186136.7 0 0 540566.6 1244938.4 0 0 2561866.2 0 2061088.7 0 3002230.2 3231466.5 4418647.4 1191452.5 3821557.3 0 0 0 2657536.3 1663980.3 0 1529470.5 2312809.7 0 633722.1 0 1934170.4 0 0 0 4507238.2 2971546.1 1498497.8 0 0 3690666.3 0 0 0 0 0 0 2324494.4 2585128.7 0 0 0 0 0 0 0 0 1468654 0 0 0 0 0 0 0 0 0 1185484.7 0 0 0 0 0 0 3100984.4 0 0 0 0 3581236.5 698146.8 786270.8 2322838.1 0 0 0 0 0 0 1396449.4 0 2025189.9 0 0 0 0 0 0 0 0 0 1893938.5 0 0 0 3705338.9 378600.8 0 0 412368.9 3359344.6 0 1542215.8 0 0 1853058.9 0 0 0 0 0 2899273 0 0 0 3300346.5 0 0 0 0 0 0 0 0 0 336797.9 0 2527331.6 0 0 0 1203197.5 1091323.1 0 0 0 0 2251547.4 0 0 0 0 0 0 0 712043.6 0 0 0 0 0 5926349.8 0 0 0 0 0 0 0 0 614921.5 0 0 0 2477944.9 0 0 346572.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1625364 2122900.7 0 0 1420842.6 0 0 6037073.5 0 0 0 0 0 0 0 0 0 0 0 536235.8 0 0 0 0 0 0 472337.4 359944.3 0 1389615.3 0 1664210.1 208.0626_67.6 C14876 S-(2-Hydroxyethyl)-N-acetyl-L-cysteine M+H Unique NA 208.0626 67.6 3 208.0694_60.4 46268258.1 9189506.2 11747602.2 16667562.4 52423685.8 33991546.7 26093826.2 25878905.5 32215234.8 36481568.2 30556231 30202174.7 40667993.9 32681164.8 30240446.4 33055453.5 31842374.3 31891432.7 25817423.7 31719029.1 39398845.5 31699363.2 30791625.6 30257048.2 33229897.3 12446949.4 12159380.8 25764723.1 36448764 34030481.1 33860475.2 35136002 32683807.2 30643438.6 34909769.2 31415915.6 31641990.8 32135680.4 27640562.7 38413354.4 48200884.8 30993011.4 37237474 56581248.6 46406640.6 48415587 59077793.4 54046919.4 13523490.3 12200151.7 16603683 7843583.1 15994175.9 14460705.9 34503931.5 41350664.1 38152160.1 35803363.5 46280810.7 36838409.4 38807574.2 36100003.2 37250509.3 33335310 34165784 48008896.1 39266461.4 20978545.7 47246682.4 44062124.1 37278426.7 34003393.6 38285276.9 41957055 14136261.9 16057451.3 38962034.9 45265335.1 41192713 44471162.7 36544047.4 42058306.9 56146379.7 33188316 35514525.3 36247856.8 34775692.6 37243387.4 36534628.6 25263245.1 38699751.6 33018633.9 23097379.9 36588981.9 38842644.9 32834299.7 33421639.8 8980717 9839688.2 4533626.7 8211387.6 13633137.1 14325006.5 23554273.3 37101662.9 31379794.2 39040669.6 33895240.3 42683154.2 44474285 39162550.7 35663672.9 37324829.8 36623180.9 40043295.8 34801293.8 34681539.6 28612211.4 28855299.5 32438892.8 34746252 35562597.5 35760948.1 14535754.8 39082320.8 36567620.9 42967174.5 33611385.6 29928603.6 33623428.6 20490358.2 31594875.2 41058101.5 34936307.6 36670187.2 28738322.1 29195419.1 86139361.7 29255191.2 52396877 38665441.6 32579548.4 37083431.5 36911431.5 37805775.6 39417421.6 20608784.6 21590794.1 15550182 7235660.2 24335159.4 2991163.7 26066818.4 29627837.5 41969935.5 18031073.2 41917098.8 32243341.5 33831446.6 45646816.9 38439334 42939168.2 42389315.6 38700731.1 35978892.9 44210973.4 39948438.5 38034964.5 25298251.8 36838375.9 38576924.3 35445200.5 33171942.1 13706135.9 3904055.3 41322393.8 45857029.8 33184792.4 33429468 44684731.3 43737641.6 39644074.2 31559365.4 42636006.8 33101694.6 38063944.2 30606652.8 29691846.7 34348599.4 39612322.4 33508724.3 33938619.6 38815101.1 33662134.6 30309085.9 30340243 16932759.2 16010176.4 3712549.2 7012626.4 12265324.1 11674179 37356554.9 32650484.6 34154475.5 35546194.1 36681698.2 37150762.9 35255053.7 41121544.7 41880338.6 41678761.8 32570839.6 40821368.3 41900398.3 40990170.8 38582798.6 39229138 44681906.2 36998071 37676247.2 41198709.3 13270347.3 14270077.1 43848418.2 42001710.9 37755605.4 35143569.5 34693956.8 40497459.3 39259331.4 23463069.4 33975649.1 37496717.7 23038455 35957851.9 33301951.4 28037681.4 33096705.1 43382472.8 31837181.4 33422166.6 33324674.4 9669130.3 7228694.6 1963914.8 35424064 208.0694_60.4 C01158;C04351;C04831;C06746;C07250;C10355;C11487;C15768;C19485 1-O-Galloyl-beta-D-glucose;1-Galloyl-beta-glucose;beta-Glucogallin;1-Galloyl-beta-D-glucose;(R)-2-Methylimino-1-phenylpropan-1-ol;DIMBOA-glucoside;24-Dihydroxy-7-methoxy-2H-14-benzoxazin-3(4H)-one 2-D-glucoside;24-Dihydroxy-7-methoxy-14-benzoxazin-3-one glucoside;N-(2-Phenylethyl)-acetamide;N-Acetylphenylethylamine;N-Acetyl-2-phenylethylamine;Nafcillin;Hypoxylone;EPA;N-Ethylphenylacetamide;N-Ethyl-2-phenylacetamide;(2R)-2-beta-D-Glucopyranosyloxy-4-hydroxy-7-methoxy-(2H)-14-benzoxazin-3(4H)-one;DIMBOA glucoside;N-Nitrosoproline;1-Nitroso-L-proline M+2ACN+2H;M+2Na-H;M+ACN+2H;M+2Na-H;M+2H;M+2ACN+2H;M+2Na-H;M+ACN+2H;M+ACN+Na Multiple NA;NA;NA;InChIKey=AAWZDTNXLSGCEK-RKGSPJAZSA-N;InChIKey=GPXLMGHLHQJAGZ-JTDSTZFVSA-N;NA;NA;NA;InChIKey=WLKPHJWEIIAIFW-UHFFFAOYSA-N 208.0694 60.4 4;4;4;4;4;4;4;4;4 208.0986_22.2 490517.3 0 627029.7 0 0 0 0 0 163115.9 1336642.1 9351431 0 13929339.3 0 0 0 0 50744.9 1229714.2 0 22025383.5 0 0 0 0 3287726 681527.5 0 0 0 11197933.4 0 0 9672262.7 0 0 0 0 0 0 0 6896896.6 0 0 578931 0 21762655.6 0 0 242387.8 0 0 6812484.8 240827 0 0 0 0 0 9040227 0 275947.3 0 0 0 0 0 13186101.9 0 16014881.4 0 0 664011.5 0 415543.8 0 0 11995102.5 0 0 397471.4 337295.1 0 12882718.8 0 733847.6 12289727.3 25981755.2 0 0 0 889682.3 297719.1 0 0 0 0 348046 143466.6 0 886244.1 2082460.7 930341.3 1602819.3 0 0 917697.5 0 0 0 0 854886.6 0 0 0 921753.9 1850063.8 0 816177.8 906540.4 0 875289.8 0 1986251.4 0 0 0 0 1285481.4 17154845.7 23394528.8 1923248.1 0 967463.3 951723.5 1016439.2 0 0 0 0 1690381.1 2299841.5 0 1084483.9 0 959192.1 898852.4 3780489.2 0 0 6486645.3 1048984.6 291119.5 22368988.5 2071495.7 5308690.7 1267867.7 0 357701.1 385333.6 1411999.4 0 0 635237.6 1672595.9 0 3682528.4 0 2059148.9 2542144.8 29747741.8 1171156.7 1394041.4 7118973.5 1864821.5 0 0 0 0 2130711.5 0 0 396061.1 0 0 1135339.8 304290.4 643764.2 1904519.3 324212.3 0 0 0 1923480.6 284176.7 1920760.6 411066.5 0 0 0 3973620.6 2119729.7 0 0 1665694.8 0 0 1655460 0 4596720.6 4572297.8 3193121.5 0 0 1578577.2 0 0 0 0 0 1563528.6 2782273.6 6718811.4 2879892.6 0 0 0 4455377.7 3224937.2 0 0 0 0 2667035.8 1583824.3 0 1706591.3 0 5739373.8 0 0 1591168.5 1588992 4931291.1 2775453.6 0 3566804.1 208.0986_22.2 C03519;C05620;C09933;C09986;C20126 N-Acetyl-L-phenylalanine;N-Acetyl-D-phenylalanine;Cantleyine;Rhexifoline;Methylone;2-(Methylamino)-1-(13-benzodioxol-5-yl)-1-propanone M+H;M+H;M+H;M+H;M+H Multiple InChIKey=CBQJSKKFNMDLON-JTQLQIEISA-N;NA;NA;NA;NA 208.0986 22.2 3;3;3;3;3 208.1233_298.9 0 0 3335515 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7077157.9 8864313.9 4481088.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4258758.6 4284035.5 3280877 993720.9 22717751.6 26022568.2 1927708.7 1829030 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15701231.3 17209354.9 1276022.6 0 1043572 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5884951 6794021 1633987.6 0 9701258.6 10914101.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7597203.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10860311.9 13977777.4 55338.8 1009554.5 13972017.9 755346.4 0 0 1334839.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19833415.5 2743486.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5908653.8 3233732 753544.2 0 8951473.3 9965884.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16018366.6 18221840.8 164920.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2177581 2813218.3 0 0 208.1233_298.9 C14885;C15147;C16547;C16549 9-Fluoro-11beta-hydroxy-16beta-methylandrosta-14-diene-317-dione;9-Fluoro-11beta-hydroxy-16alpha-methylandrosta-14-diene-317-dione;Endoxifen;4-Hydroxy-N-desmethyltamoxifen;alpha-Hydroxy-N-desmethyltamoxifen M+2ACN+2H;M+2ACN+2H;M+ACN+2H;M+ACN+2H Multiple NA;NA;InChIKey=MHJBZVSGOZTKRH-IZHYLOQSNA-N;InChIKey=GREXPZNIZPCGIV-IZHYLOQSNA-N 208.1233 298.9 4;4;4;4 208.1326_25.2 4687972.5 390643.3 2288206.1 3295029.6 1343185.8 4005459.5 2596349.3 3629956.3 3189834.1 17987540.5 6131796.4 2315532.5 5841047.1 1458524.3 1935937.4 1664064.3 1630170.1 2495818.9 2503130.9 3288644.4 463067.8 3793375.3 3008503.5 5358706.3 2743215.3 2755326.3 2110506.6 2680157.4 3892705.9 4728537.2 14417190.7 1995078.6 4537887.7 1379626.2 0 2409274.3 4263752.8 2565454.5 9995873.9 8198368.8 1142473.8 2798020.6 2109877.7 2085483.3 2739845.7 3373232.8 1041739.7 1613719.2 2258106.3 3436734.2 916419.8 1041499.4 2590625.4 2328781.3 4898734.6 2278179.4 3636263 2627387 10755954.1 2323858.7 2369193.5 6287102.1 1801178.9 4965560.4 2156141.9 11971746.1 10938494.1 2764769.4 11680102.1 10050206.5 5537796.3 15724027.7 2996952.9 1403824.8 1820776.5 2623954.1 1201101.6 3162501.4 3080238.7 2365853.7 2463087.6 2301565.4 1082978.2 8959764.3 2069940 2875256.6 2049876.4 1844167.7 2256641.9 2105824.9 1381239.4 2517183.7 2028517.2 969236.6 2472231.2 2789355.3 2046808.5 2322582.7 2068617.1 2304831 2151637.4 3591993.6 3532583.5 4252452.7 2874187 2620453.6 3732857.7 4233182.5 2396018.9 6936234 275077.4 3054908.2 2632247.6 2494362.8 4032239 2538201.3 7502307.6 2725042 3462485.1 5136247.2 19896781.3 4215229.9 2466910.6 2487382.4 2298065.4 1966651.6 0 2376909.8 3705085.7 6337516.8 2969544.1 2767996.6 4774823.4 3759337.2 3107139.2 553471.4 3045199.5 0 4901870 2302894.9 2970088.3 3023195 1771196.5 2922671.4 2517392.4 1934711.1 795767.1 0 311322 0 2782257.1 2150706.3 5037373.1 1843020.6 3751868.3 4305276.8 659012.5 6687510.7 6639829.1 602055.6 520627.3 7033931.2 1130007.3 3922868.4 2712306.4 0 13473761.7 2070079.2 4249610.1 126273 2459359.5 2488150.4 542707.2 5994895.3 4722650.2 3380723.1 3095917.6 1599860.5 10978487.1 3529606.8 5235441.2 769245.7 1960459 2548616.8 0 7097743.9 3025625.3 3106454.1 7171821.6 4821378.6 5277310.3 5379390.9 7020665.5 1110566.9 3152451 2851762.4 233028.8 0 2009095.4 839250.8 2866693.2 1275322.5 2999452.1 14056698.2 5921546.5 3680261.6 1313408.4 2291155.9 1773213.2 2049289.4 5507441.9 3915885.8 2950825.3 5742626.3 4200396.3 0 3123476.1 1494048.4 2336158.5 7253660.3 1747632.9 2133910.7 5437801.8 2317919.4 11924335.3 3623750.6 968321.1 4441140.2 1344339.7 4634240.6 2431329.7 4847669.5 2189591.4 1436174 0 750584.2 1784386.8 3137673.1 2770407.8 2400478.9 5058740.1 6403206.5 1280208.2 5276456 1707133.6 925891.2 7817816.5 208.1326_25.2 C14168;C14425;C18956 3-(Dimethylamino)propyl benzoate;Fenobucarb;2-sec-Butylphenyl N-methylcarbamate;BPMC;Promecarb M+H;M+H;M+H Multiple NA;NA;NA 208.1326 25.2 3;3;3 208.1545_30.7 1947682.7 1496595.4 0 0 23230903 7979479.7 1798961.6 64932219.2 4818098.8 0 2505817.9 3972468.2 8608701.3 4570783.8 5234843.9 42620871.5 5121386.2 50408888.9 89641017.8 9835038 9100763.5 3370506.4 2175628.7 2582515.5 51681463.5 3966943.4 4058151 0 6736431 30291450.3 16831201.9 47492967.6 33163756 5430066.4 5482225.5 3059802.5 39896723.4 10951983.4 4458458.5 27615513.1 35594107.5 25212378.2 17092500.4 28326626.7 5615224.5 6176330.3 17961267.8 8190660.5 0 0 0 0 0 0 36944249.7 52177700.8 3612071.4 5051599.9 8027061.4 2121209.4 47679212.3 7583820.8 6889284.7 8440095.9 4207973.4 10316865.3 24252581.9 1610196.8 13325681.1 7259339.5 4960178.9 3466605.5 14832282.5 29320276.7 3156545.7 0 13427928.3 55069315.6 27877695.7 18776041.2 1707201.5 76212511.4 5411640 5456212.3 40771356.6 32837546.8 41550542.3 6517322.1 5529781 23629166.8 2055318 27774541.7 0 7629735.4 19961690.5 39196318.8 2572377.5 326366.6 0 0 0 0 0 35015278.1 38839314.4 44701053.8 3900257.3 9662350.7 26003955.7 5228149.5 6539451.3 29351095 40956080.6 38153893.5 5865730.2 7524005.8 13605591.8 8588573.8 22321851.1 21513500.4 26123511.1 36111426.4 4234195.4 0 20821900.3 54570115.3 8972026.4 6107621.3 34396078.7 298945.2 1775117.3 1333037.1 51578462.6 43371855 7597840.9 3721523.3 1466157.5 0 83939252.4 39328287.8 0 44253989.8 7098387.6 3457511.2 842053.2 57851994.8 0 0 0 0 0 146275 42554299 2518291.1 0 52150365.7 13490222.6 42380682.5 1898248.3 8769793.2 12025079.8 7855397.3 2289013.4 22488113.9 2720457.8 2159747.9 17674041.7 3577091.2 2433673.3 44345782.9 3288782.8 3550848.2 20466750.8 0 0 39873669.1 15721066.4 6162966.9 15416180 7447321 29843626.9 1784770.2 12279565.1 3389963.1 3866857 14361523.3 2332782.7 19590829.2 11914551.1 20491483.3 70855658.7 65261714.4 21374280.3 16976119.6 82868919.4 8571017.9 0 0 0 2911818.5 0 0 6049452.1 5741056.5 8253028 5995472.9 112971063.1 4991053.6 19278395.2 5954980.5 49476714.1 10373533.3 41434116.2 48888107.4 27599273.2 4907848 19355065.5 8370288.9 20774593.8 19624665.4 11445620 18976151.8 3985305.9 3444806.7 35406350.1 6969970.4 6706766.5 28864500.2 7895218.8 63823961.4 55024659.2 30884172.9 16857991.5 10245273.6 10663819.8 16047674.4 9029408.5 5000506.3 16449307.1 8568687.2 12554748.2 16815919.2 8051537 4020559.4 0 2479510.7 2649164.7 208.1545_30.7 C14186;C17711;C17990;C18768;C19106 Prometon;24-Bis(isopropylamino)-6-methoxy-135-triazine;Sannamycin B;Istamycin A0;Istamycin B0;Terbumeton;Secbumeton M+H-H2O;M+2ACN+2H;M+2ACN+2H;M+H-H2O;M+H-H2O Multiple NA;NA;NA;NA;NA 208.1545 30.7 4;4;4;4;4 208.374_298.2 0 0 0 2354904.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 662897.7 880198.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1112542.3 0 0 4954240.4 5562627.2 801967.8 363524.8 327721.9 0 706809.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2914346.7 3434515.5 400689.7 485524.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1204560.6 1366518.5 400441.7 0 1700724.2 1653700.9 811415.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1171651.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2216707.8 2399102.5 589531.3 0 3388128.3 430660.5 0 24415.5 44978 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3543551.6 594261.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 871136.2 885145.2 0 0 1608303 1778649.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2931415.2 3178983 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 424159 629385.2 0 0 208.374_298.2 - - - - - 208.374 298.2 4 208.8836_50.7 14345650.4 36436515.5 34825240.8 33424989.4 12409433.8 14842228.3 17495675.1 14107591.2 14113802.1 12749303.7 17823721.8 14755125 12902607.9 12496960 15952735.3 15114387.1 13040457.9 13054394.3 14745940.2 13884508.1 14588067.1 12418421.1 15118356.9 16200467.4 15795324.9 31898403.5 31633142.3 25377864.4 13762276.4 15990858.1 13894256.8 12942229 17871507.9 13498344.9 4364331.9 14310973 15768546.8 15976475.7 16471584.1 13116166.8 12300528.6 13999664.2 14410085.1 13025191.2 11274573.2 13006927.7 13541388 12695238.3 31836259.7 32345418.5 31694012 34629613.5 29059169.7 28198991.2 15388562.7 15976261.5 14603234.3 16820788.3 13697830.1 14958547.7 13908803.6 13793796.6 18649008.5 12720687.4 12707741.6 9743453.7 15000712.3 16463400.1 14926218.3 14742112.3 14420267.9 18808655.5 15147722.6 14047845.5 30477652.7 29605099.3 11749093.3 16042687.5 15195613.4 13537996 15237379.6 12069649.2 5780379.5 12033881.9 12072553.6 12515350.6 13641086.8 11690007.2 12847592.5 22334958 6541083.2 14398251.1 25727281.7 12174390.9 14295045 12235685.8 17322033.9 34703417 33746840.7 30327916 34426792.7 35174866.9 35521406.8 15940013.5 16498892.7 17165357.8 11674655.8 17061983.6 17663048.3 12543939.8 13924328.7 13694951.8 14955683.2 14698220.5 15865812.9 13259856.7 14779292.5 13697322.4 14481728.9 16287674.4 12236763 13890212.8 13088815.2 36146301.4 12444478.6 13339639.1 5672308.5 13200522 14870095.5 12675631.4 15768008.8 15859357.1 11196249.6 9137112.1 16095292.9 14577228 12100185.4 0 15302379.1 14517957.8 12707899.7 7703219.3 13930916 12906208.2 11031772 12355360.4 29035149.5 27809197.4 28094926.8 28752320.5 27302918.2 33926855.1 14324097.1 14349048.1 10597333.2 9522550.5 16850087.4 13567586.3 22510386 8772532.5 13580146.1 12737564.5 18383218.9 17659940.6 15799692 8324903.8 15511296 12388942.2 16296244 12610201.7 13274333.6 15129997.1 17880008.5 30714482.2 39176837.8 14204607.3 11326739.4 8788321.4 11920725.1 15418495 16514886.1 13636057.1 14883539.8 13612648.3 14244478.7 14572856.8 10553061.5 18503015.2 12725447.6 13675843 12441687.4 12687363 12550605.8 12724477 13755695.4 12906892.6 27718979.9 28249900.1 34248096.7 31848104.9 31769070.2 30687198.4 12618734.6 14583921.3 14356416.7 11625101.5 14262467.3 13004090.7 16316809.7 17641794.7 16830699.1 15928319.1 17581353 12959674.9 14255564.2 9536958 13501820.8 8557499 17199392 15902303.3 13273045.8 10215191.1 31954715.5 31643157.4 14484069.6 12052528 15009342.5 13829571.2 14503756.3 14411146.6 11487306.6 24453645.8 9750549 14297685.4 0 13149332.9 14719627.1 7172752.1 16519931.4 12276835.6 14006932.9 11598090 12440202 33421357.4 32399954.8 29773978.5 13011188.5 208.8836_50.7 - - - - - 208.8836 50.7 4 208.891_55.5 140520763.5 97927545.5 102761680.6 106444893 128825101.5 126404978.4 111627274.6 110390531.2 133911827.5 126451108.1 140638948.5 136643575.4 136958646.2 125447856.6 135969590.8 128493954.8 131600018 128855442.7 138615406.5 133776608.9 139770592.2 134442090 136185414 141040601.9 134405746.2 109042346 107349155.6 127433155.3 144013601.6 148595978.5 138480542.3 137788426.8 138759247.8 129777054.2 151043522.9 137740887.7 140298691.8 141986176.8 135064105.8 134800318.8 148031423.7 138897806.6 140658554.3 137033202.4 132685323.1 147863329.3 135241468.5 131459447.2 106375929.4 102862637.1 93896271.9 103836226 114273662.3 118235735.2 132510940.2 137142254.3 130332409.5 130314258.8 146909037 132775920.9 141778080.3 141480919.3 138593252.7 131369583.5 141782109.9 151248430.6 142648390.4 131185578.9 145746832.6 147006090.3 130860841.5 130847705.3 128302844.6 138463674.1 110883174.2 113133706.2 137813439.6 136103621 129509876.9 139868103.1 134631668.2 142648181.4 166183844.1 131942689.1 135624473.4 128445164.9 130366486.3 134737393.8 133426587.3 126339656.4 146806273.2 128641827.5 113191893.9 149102780.4 131977646.4 129203956.3 128139588.5 100838495.2 99746796.1 92578557.4 89982641.3 97515600.9 99080190.2 140239527.8 134369211.2 127971836.4 140044986.2 128656102.1 139269715.9 144206025.3 145478307.2 134838851.2 137989024.4 132488355.4 141337433.8 125509846.1 135039444.4 126872876.7 129263088.7 131118094 130740338.6 139743777.5 135504706.9 102055084.8 140829510.4 126174651.6 137916082.6 127921990.1 127323460.8 129280079.3 130433758.5 127744590.9 143684883.1 140624592.5 128485858.7 135614911.8 135400290.5 171490448.9 133526609.8 134362912.7 137341798 132549859.7 131432184.8 127727164.1 141491263.9 155049804.5 124515173.5 123349727.4 111239006.5 99602176.7 122937626.5 75246361.1 126251679.6 127614228.7 120040475.6 143028725.1 128158842.8 124275048.7 114702804.9 143154811 133477728.5 132386874.3 137753501.2 132688353.9 143896573.7 155695239.4 136256683.5 137019341.9 138045733.5 140010767.7 137077848.5 137805710.5 137579052.9 117610722.7 89527770.5 138015755.8 137262804.9 136883337.1 134402498.1 140427248.9 138088469.9 135086529.4 129070457.4 133222318.7 131446695.4 128821077 138134250.9 127615416.1 138171452.9 134674784.5 131610060.4 135305916 126422238.2 130838489.9 142441359.2 141975507.5 133680124.6 129066764.3 96319549.8 105224904.7 110315063.5 110944502.1 134501168.9 148600097.3 137172290.9 137588205 142366328.3 139137384 136646116.2 132335868.3 138067550.8 140262696.1 135357871.6 138049223.3 133463497.4 140249725.7 135309918.4 133437971.5 128596029.3 135016699.7 136810964.2 138871659.5 114479046.9 110685547.1 133849154.9 135693203.1 141315484.2 134546918.9 128859140 131951327.3 131042479.5 120174021.2 129398760.8 128684793.4 195007796.8 128718362.4 128146999.2 133330190.3 132979389.1 134746996.8 132590099.2 138722690.2 130196014.5 107078534.9 106587798.4 98142218.8 130531905.6 208.891_55.5 C06899 Chloral hydrate M+2Na-H Unique NA 208.891 55.5 4 208.9492_16.9 0 338557.8 0 0 0 391232.4 229975.7 0 0 450226.2 383074.2 383181.5 367921.1 319742 358653.5 309094.4 345634.9 287381.6 357447.9 358936.9 306617.7 308172.1 326814.7 0 0 226798.7 226933.4 177805.2 0 306742.4 310857.2 321527.7 276916.8 326167.4 280257 0 0 0 247868.1 235538.7 218967 0 0 0 0 0 373481.3 0 0 3116968 166121.4 42497.8 0 0 0 0 1609366.5 39886.1 141798.5 1363124.6 0 56584.7 0 87785.5 33888 64032.1 81157.7 0 62288 1707423.2 25351.6 0 0 39592.3 0 0 0 0 0 0 0 0 0 0 54313.1 77796.2 39692.2 1531123.6 0 48652.2 0 0 0 22600.8 63870.5 0 0 0 0 0 0 57158 0 72936.4 0 0 82615.5 0 0 86665.3 0 74474.3 79369.1 70422.1 79664.6 68497.1 0 86804.1 94613.9 0 81503 80106.6 0 80050.7 0 0 506441.6 67174.4 79294.6 426959.2 0 69595.6 65269.5 0 74189.9 13054039.7 72209 265983.7 0 0 88457.2 0 84931.2 92008.7 4241756.6 0 559046.5 0 0 200037.3 198501.3 188178.2 0 219580.3 320546.7 0 0 233448.1 0 0 223064 0 285674.2 217928.1 217860.3 0 241015.8 0 268080.1 0 0 0 0 0 0 0 0 205613.8 0 0 0 0 0 0 0 0 0 265455.5 238432.9 0 0 0 1991854.8 0 232160.9 214619.8 0 0 168900.5 0 0 0 114586.3 0 0 0 0 0 0 152448.1 0 0 0 2557874.5 0 0 200920.6 0 0 0 197919.8 197091.2 48652.8 0 130643.8 105527.3 147386.5 117909.4 0 174872.5 0 929133.4 0 0 383854 0 0 0 148384.5 0 181158.8 0 0 145881.3 0 124950.3 0 208.9492_16.9 - - - - - 208.9492 16.9 4 209.0032_70.8 0 788494 0 0 0 0 0 0 0 0 0 0 0 0 379869.2 0 0 0 0 876561.4 827208.9 0 0 0 1659012.6 0 0 0 3080753.9 0 903698.7 0 0 990587.3 1354871.9 0 0 3257146.2 484321.1 0 0 1163786.7 1151507.6 981497 0 1475153.5 1425337.5 624269.5 0 0 0 0 0 0 0 962627.3 0 0 1088547.5 0 900021.9 0 624097.5 809897.6 971480.5 654261.5 1776770.1 0 2455325.7 1371427.9 0 0 2394681.5 4362906.6 0 0 1375511.6 2305841.1 492619.7 826759.2 0 0 0 794973.5 1000835.5 1961832 1198455.1 542199.4 597849.8 433469.7 1490889.5 0 0 3833781.1 1515126.2 1408830.5 1338687.3 0 0 867733.4 0 0 0 0 367716.8 0 0 1141174.9 1080819.7 0 1409109.3 0 1034863.4 715762.4 0 2378872.4 0 0 1688668.1 2394733.5 0 0 948555.6 0 790051.5 1390637.6 0 964760.7 0 0 1249690 0 0 0 845542.8 0 512736.5 0 2333283.6 1916174.1 0 2775895.6 0 0 0 4256262.5 0 0 0 0 0 0 0 0 0 1410949.3 0 0 0 1723541.3 1554265.2 0 0 1095199.7 0 378877.5 595438.9 1220404.9 0 0 1795963 1249247.9 1663837.3 0 0 0 0 1461352.5 1062196.1 2190398.1 0 0 951781.1 0 0 99026.9 1962526.8 363062.6 1702412.3 3689303 1266159.6 291839.1 1190642 1123725.6 2882578.4 1396844.6 0 0 1411698.5 0 0 0 0 0 721561.8 0 780945.9 0 1634714.7 0 1815982.6 2129920.2 890852.7 2340877.1 1675782 1299599.3 1739271.3 2328376.6 2902729.5 1410417.7 0 2294514 0 0 0 0 0 280456.2 558599.1 163497.5 2359294.4 0 1477071.2 1289711.7 0 723328 750073 29648 0 0 1798503.1 2746145.8 0 0 0 0 0 209.0032_70.8 C02928;C03212 2-Dehydro-D-xylonate;24-Dihydroxypteridine;Lumazine;Pteridine-24-dione;24(3H8H)-Pteridinedione M+2Na-H;M+2Na-H Multiple NA;NA 209.0032 70.8 4;4 209.013_194.1 2041183.2 2585311.3 2054094.2 1713016 3580017 5438909.9 3305050 7671497.8 2704695.4 3466598.2 6930167.1 2585508.2 6088813.5 1881804 3958835.8 2141596.4 2094737.6 5066483.1 4779583.1 6254401.4 3819834.9 4628470 1879814.2 5332287.1 4349742.9 595499.9 941984.7 3225021.2 4140881.8 2545083 1367169.3 1734792.1 1617889.5 1552483.4 5925073.9 3074466.6 5096543.6 1439143.3 3517763.5 3681050.1 2058647.6 7325614.3 2200645.5 3350064 2231590.8 2964519 861004.8 2405421.6 2162934 658084.6 705026.6 2624859.8 1909624.1 0 1442296.2 3410705.2 2603965.5 2591611.7 1488655.2 8059078.9 2279755.6 3283348.9 3413227.4 5542555 1727029.7 2486609.1 2011868.5 2875101.7 4278569.7 5848335 4073428.2 4408348.9 1956475.7 6570985 4393218.2 3160606.5 813258.3 2724778.3 5453112.5 4771508.5 3752952.9 2609878 3210114.6 1030985.5 3109903 2611833.5 2213213.7 2515236.5 2659049.4 2313506.5 6627697.3 2058756.5 6283806 1505895.7 2811210.1 1670541.1 5576967.8 602375.8 909359.3 599413.4 723811.7 2005739.8 1371376.1 2233882.9 787473.4 750761.9 2634941.5 2437292.5 2551451.3 3959977.1 2045680.1 4216485 7014131.6 3091951.7 1835286 2471928.7 4428960.4 2245941 5679596.5 5256006.4 2482978.9 2263846.5 2032365 1580494.7 2426224.4 6153317.4 1550427.9 4736984.5 5676846.8 3285467.6 2245426.8 3321229 3424004.8 1633168.5 3291718.9 0 2252287.3 8911328 0 2150848 3811694.9 6134557.1 2995788.6 5759493.9 2922514.1 3281340.4 2954612.4 1343410.2 0 2166797.2 3728774.7 1485008.9 3793036.4 3135619.3 6133938.7 2183049.3 5022661.2 3961515.8 10297630.4 1842883 2756344 3342217.1 10559520.3 2554991.7 2036500 3514758.2 3603392.9 2864036.8 3347591.1 3286732.2 2151764.2 3928503.7 4599589.5 1810193.5 2188935.4 2769699.5 2833517.9 2512782.8 1968489.8 4656684.9 2411565.7 1911485.6 2638282.7 5894632.2 2691017.5 1925481.1 3882095.5 5976615.8 0 4267865 2236946.7 1908187.7 2275773.7 2244712.3 2173842.1 2448167.5 1727106.4 2933102.6 1707343.1 2676396.2 650705.3 833431 1453010 5168845.4 1964722.3 3371366.9 3146679.2 6183208.9 1969223.7 3394303.6 2518914.7 2001712.8 8460438.8 3351551.7 1849849.7 2670168.6 4835891.9 2257472.4 3974061.4 3430622.3 1417370.1 3621528.7 1682155.5 0 2196344.4 1929570 1959592.7 2090025.2 1686679.2 5316046.1 5901390.1 3481462.1 2437261.1 5058533.3 3544114.5 3565200.1 3411976.3 3009520.2 1274833.5 4015416.2 3025917.7 3217612.3 3613714.4 0 1772116.6 3385243.6 2267030.1 209.013_194.1 C19844 (1S3R)-3-(22-Dichloroethenyl)-22-dimethylcyclopropanecarboxylate M+H Multiple NA 209.013 194.1 3 209.013_86.3 3407701.1 6294605.2 4835499.6 4580866.9 5881368.8 6995344 7742814.7 8648707.1 6989599.3 7426488.8 7102462.1 6668845 8489347.4 8797894.5 6296519.2 6237515.9 6443354.1 6689983.7 6722272.2 5166574 6077118 6258897.6 6787979.6 7557763.1 5892394.7 5610438.3 3296646 4804827.1 5054297.9 5190598.1 5467529.3 5753985.1 6232283.1 5597458.6 5282070.7 5432075.1 6319448.5 5574523.4 5219728.2 5296676.5 5883867.6 6381065.4 5874380.6 5925011.1 5608441.8 5380415.6 5943560 5546792.4 4451181.8 4672381.8 2017435.9 4397436.2 4470043.2 2147174.1 4429769.3 5501934.5 5983909.3 5982619.1 5865122.7 5909796.2 7021479.3 6300092.6 5894353.5 6283038.1 7162095 5888077.2 6333924.6 6303224.8 6090619.4 6538436.4 6117154.8 7032066.8 6229483 5860711.4 4403171.1 2891360.8 2984297.4 4266394 5549046.7 5641166.7 6531747.3 6363759 5757993.2 5906338.8 5896399.7 5998751.1 6088520.6 6474079.3 6753865.8 6905657.2 6141859.3 6957567.6 6145176.2 6549995.2 6259842.6 6090240.1 6806607.5 4635904.9 3071591.2 1568599.4 2018683.6 2698038.8 3365767.7 3433285.4 3873197.6 4381526.6 5392222.8 5223647.4 5898817.4 5225580.2 5737972.2 5765569.8 5986509.8 6364774.3 6423718 6370271.5 6865951.7 8058046 6246807.2 6224279.8 6008549.2 6943272.8 6258333.5 5629728.3 5539154.6 6137305.7 6758919.8 6868649 6703464.3 6106798 6251915.5 6420898.5 6726321.1 6142750.8 6401822.4 6255387.7 6522420.3 6934062.6 6818829.5 6503750.4 6098024 6392459.7 6226602.7 6371855.2 6537104.4 5796079.8 3739464.6 3094640.1 2622830.7 2708404.1 2347230 3673767.5 5726106.4 7482077.1 6197874.3 7016807 6048543.6 6436687.8 7100409.3 6000709.5 6429001.4 6914773.2 5841904.6 6087518.8 5748155.1 5780988.4 6148995.8 5888476.7 6049168.7 5462805.4 5796350.6 6007338.2 6413606.9 3514970.2 5076073 5828470 6662951 5883259.6 5410856.2 6712310.7 6219550.1 5955519.9 6627029.6 5535609.5 7689537.7 5770122.9 6686445.7 6276089.5 5772999.1 5389721.7 6485701.9 5994419.3 6149030.3 6309942.7 5735616.4 6081512 2302028 3338540.6 3379154.9 3501294.7 2619115.1 1666942 4619613.7 5007757.8 5323375.3 6034196.8 5359304.4 5740122.5 5788871 5936649.8 6795237.6 6168186.3 5617035.7 6524335.5 6531874.8 5717362 6822799.2 6777226.3 6438058.3 6557312.8 6416263.5 5910947 2267153 0 5550985.2 6558364.6 5386961.4 5953352.7 5315819.1 6677387.7 5626621.5 5847349.6 6858569.6 5987669.9 4845591.3 5915758.7 6116532.3 6829340.1 5073819.2 4855580.9 5765887.8 5328773.7 5408857.3 4744943.4 4943772.6 9106643.2 5712817.4 209.013_86.3 C19844 (1S3R)-3-(22-Dichloroethenyl)-22-dimethylcyclopropanecarboxylate M+H Multiple NA 209.013 86.3 3 209.0171_48.8 8489039.7 12873394.5 9847752.6 9767556.4 9464605.5 9838783.8 7060948.6 9153001.6 7736766.9 11032912.2 7793291.5 8705853.7 8598503.5 6619089 7391399.4 5812658.8 7541811.5 7602042.8 7238422.1 7585855.4 9807988.3 7462351.3 6473414.1 6645761.5 6901228.2 9930462.3 9888454.4 9044837.5 8591896.4 7286144.9 8500189.2 9357839 7461281.3 7845077.3 7123225.9 6293051.8 7809340.5 5908911.2 7428228.3 10750735.3 6422533.7 9566510.8 8618239.7 10259588.4 9467332.6 9585481.3 10241186.8 9342397.5 8995800.3 9186251.4 12582297.3 11844812.6 8065019.1 7075532.1 8918854.4 8224031.2 9019130.3 8680867.2 8324024.7 9891342.9 10740264.9 10635960.1 10120650.3 8246852.8 8306447.8 11480451.9 9325567.6 7886193.9 8035393.2 8741447.5 11427722.5 8355696.2 9614912.8 7808207.7 8201483.6 7899596.2 8689725.3 9239458.4 9204552.2 9480496.6 7344525.4 8326184.2 10370465.5 7480870 7675593.1 7751176.2 7208985.3 5687953.2 9668133.5 6298655.1 7670924.2 6608956.2 7678874.2 5142982.7 9051813.6 7912437.1 8310336.8 8651186 8634547.1 14204390.3 11251932.3 9047751.8 9326682.6 6118885 9034368.1 7686463.4 9939843.5 9534691.1 8877755.6 11135933.7 9316295 9470653.7 9367656.7 8825041.3 9439813.1 8612378.2 8846705.1 8204921 6485096.3 6997941.3 7360002 9356926.3 8840599.2 8948094.3 9980282.3 8332315.8 9229128.7 8314589.5 6608725.6 8450444.5 6821919.1 8299242.4 9671360.8 9342127.9 7418320.5 4876954.1 7264941.6 2924156.2 5844426.3 8402112.2 8855901.2 8361483.2 8710568.5 7361596.3 7564834.4 9518814.8 10644324.1 9775544.9 12546281 10026444.3 7886977.6 5827410.5 7172776.6 7171296.8 10946815.9 5708451.9 7101736.1 7388402.4 10023760.7 8021262.9 8697830.2 8564728.8 8673132.6 8524690 8437656.9 12688288.2 10170914 6842947.7 7728241.3 7073588.7 7802328.4 11203963.9 8957431.6 9901145 7122035 7372310.8 10053431.2 7523941 9881944.9 9658855.5 9479011.4 8707139.1 5823671.8 7870249.1 9985159.4 8306158.3 6287485.4 8039640.5 8661655.8 8935194.4 7337145.5 8850433.8 8174543.4 8078404.8 7763465.3 6685889.5 11115336.6 11434196 10172395.3 11567879.2 10198329.9 7981850.8 9390401.9 6859591.2 8517002.5 8471246.4 13032236.7 9245854 8801503.6 8496426 7397052 9161728.7 8665328.5 8548532.2 11289101.4 9421271.8 9142278.8 7539769.4 9189803.4 10642880.3 8901816.7 10490817.1 9134404.9 9008017.6 8050771.5 10726865.8 7667814.7 6493599.1 6793352.2 6951155.5 6621614.3 8087731.6 5945861.8 6221603 0 7751693.6 6486983 6642177.1 7228128 8174159.2 7327852 6970771.1 6173705.9 8822215.3 8508054 10785134.5 7515053 209.0171_48.8 C18346 4-Methoxy potassium salicylate;4MSK M_[+2] Unique NA 209.0171 48.8 2 209.0364_118.7 6665076.3 7887308.1 7461361.2 8214844.1 1792066.5 2934288 3124257.5 2546165.6 2904890.8 2635307.2 1864226.4 2780696.4 3465584.7 2846313.7 2938541.4 2640975.6 2582573 2158664.6 1544258.7 2317142.6 3360135.3 2752626.7 2139374.9 2176003.3 1946980.9 6572837.7 6585621.7 853787.8 4006558.6 2450910.5 3977776.5 1912794.7 2127870.4 2528597.7 3526793 633144.4 2883681.6 3270093 2964193.6 3343346.3 2562148.7 2014579.2 1698073.1 2548078.1 2851326.2 2440678.8 2541157.7 3061202.9 3321570.1 3952888 7379211.4 4777271.3 9667097.2 11054600 2956944 2481363 2632701.7 2904247.2 2944383.3 2779911.2 2263801.7 2614821.4 2720813.6 3128810.5 2643749.2 2276534.3 2718229.5 2763338.1 2359858.2 2544642.1 2916446.8 2855648.3 2691621.2 2688371.2 8311731.5 7913547.2 2363502.2 2110687.6 2789969.7 2774586.4 2208512.2 2714785.4 2972968.8 3336133.6 2240984.7 2333457.8 2386860.3 2539587.4 2129735.9 2048737 2132139.3 2622833 2827923.4 2186764.2 2532257.2 2564346.7 2627639.2 4545100.9 5207543.2 5190723.5 6902983.4 4352885.2 8144395.7 3042087.6 2338668 1954112.9 1671750.5 1177263 1996403.1 3293490.8 0 4695713.6 4382965.9 2678557.7 3888355.4 2986752.5 2550404.1 1573295.8 2544350.8 1903104 1586325.3 1724908.7 2644539 6224163.7 3094117.8 1983621.9 1545471.1 3504981.8 1862418.7 2479411 1729575.4 2152713 2934751.2 1803256.6 1516406.7 2465614.6 2300087.7 4700162.4 3608529.6 3224286.6 3019935.7 3547624.9 4314039.3 2555528.4 2090516.6 1324398.9 8317751 7483804.8 6982533.7 2614389.7 8603354.8 911382.3 2921324.6 1264924.2 2114241.2 3814536.7 1522308.2 2214991.6 2325915.3 2749525.9 2540968.7 2214734.9 0 3742063.4 4580856.3 3472617.6 2043893.5 2688059.2 1749127.5 3510815.5 3767112.4 2002269 1893567.3 8802933.4 3239143.4 1744259.2 2172334 3292029.4 2806449.2 3785409.3 3007154.8 1509210.1 5660011.5 1719690.5 0 3455120.1 4078273.9 2397715.5 1354035.1 3939767.8 4557587.8 4535605.4 3060143.7 2884013.9 1458138.2 2562246.2 7834501.2 3688665 5075517.8 5723544.4 7886737.6 6744168.8 0 2538007.8 2479787.8 4623245.3 2135635.8 2089454.3 2183348.7 1729391.4 3000556.1 2154389.2 1884053.3 2587060.6 1218949.4 2944460 1915517.1 3616891.1 1838681.6 3002860.3 3285135.8 1852234.2 9562710.6 8881767.7 3543589.7 3261359.8 2030838.7 1691941.9 1672390.4 2511028.2 2374502.6 2445038.9 3730043 3167767.8 865527 3052575.1 2511646.6 2825938.4 3216943.6 3741385.2 2728451.2 2891283.7 2746463.1 4918249.4 4450415.6 3863880.8 2274636.9 209.0364_118.7 C04445;C07106;C07615;C11182;C12768 34-Dehydrothiomorpholine-3-carboxylate;Mafenide;Carbimazole;Prochloraz;Timepidium bromide;Timepidium bromide anhydrous M+ACN+Na;M+Na;M+Na;M+ACN+2H;M+H+NH4 Multiple NA;NA;InChIKey=CFOYWRHIYXMDOT-UHFFFAOYSA-N;NA;NA 209.0364 118.7 4;4;4;4;4 209.0427_293.8 8273348.9 9976810.6 6989290.7 8003224.6 5550464.7 4092135.5 5090551.7 5117473.1 5794607.9 4224510.5 5458405.6 5781441.9 5817627.5 6739694.1 4978002.3 5964536 6003191.9 6753949.2 6854747 4828215.7 6708936.7 5753290.9 5931357.7 5822036.1 5410402.5 8152084.2 8251413.8 5736765.8 5688348.3 6675716.8 6461538.6 6989624.7 6300771.7 6948615.5 6980550.1 6343643.9 6901444.5 6081084.4 6857907.6 5997460.1 4239978.6 6490721.3 5702770 6548881.5 6835997.2 6843209.2 7347328.2 7006344.5 8122938.9 7873861.9 6025670 7090831.2 3344274.2 2880262.4 7282961.2 6972238.7 7643556.9 7580881.5 7381321 6856044.5 7066027.7 7203465.5 6740824.6 7204075.5 5258812 7209746.5 7135808.7 6957236 7449110.5 7022402.6 6799536.7 7589811.3 7283068.7 6489726 6139037.7 6376948.8 6995687 4868815.1 7169440.6 6411600.5 5388482.7 6064473.5 6161481.9 7570289 5584170.8 4574278.8 7313422.3 6680818.2 6162874.7 7049957.1 6615177.1 7049962 5428118.7 6370245 6580287.1 6292090 6120985.8 4615643.5 4614048.5 4632594.7 3530175.4 4750347.5 3152621.7 6914548.8 6536353.1 7772946.9 6297795.7 5431538.8 6274748.3 5852122.4 5824942.8 6148518.6 6058802.5 4547335 4778558.3 6648965.2 6950771.2 5319469.2 6076011 6427912.9 6831307.8 6590749.9 5340279 5903028.2 6696929.6 6512750.5 5992005.6 6708374.9 7244334.4 7301203.6 7829627.7 7427556.1 6835711.5 7026641.4 7171265.8 7351006.7 7283953.9 6544292.6 7181164.2 7414815.5 6926958.4 6957568.8 7189839.8 7207673.3 7254046 7160460.8 5016659.7 3158018.9 5720845.6 5348024.3 5666799.9 7684265.6 7293313.6 5467678 6887137.5 7514533.4 4975208.8 5791652.4 7763432.2 7153970 7433512.5 6030804.4 7813919.2 7820549.3 7672123.9 6670437.5 7921837.1 7467962.3 6075087.9 7930466.7 4952907 7153489.6 4977479.1 5781167.8 7287139.7 7284546.8 5356496.5 6411876 4693202.1 6452375.7 6431176.7 6080845.9 6651625.3 6250798.9 7041188.4 6612353 6034358.4 6716003.6 6388790.1 6939914 4387720.9 4990936.7 5036677.8 6676768.7 6304855.1 6035613.9 2524488.2 6103695.3 5832058.9 4718519.4 4978340.7 5034371.3 7263892.6 7477602.2 7462258.8 5708464.9 5787419.4 7234127 5293537.7 5239944.2 7050364.5 4936896.1 5330964.8 7020297.9 6938247.2 7055662.6 6596144.3 5917432.5 7517820.7 7254953.9 5341885 5540456 6396549 2839048.3 4747088.9 7288087.3 6889593.6 7314111.4 7121400.3 5866359.6 7393518.5 5720583.5 7195875.2 7176895.5 7657041.1 5867757.7 6724489.9 5508901.3 7420139 5331866.6 5999113.8 4591774.6 7619065.1 6864718.1 6339507.6 6849738.5 5973119.2 209.0427_293.8 C09265;C20772 Fraxetin;3-(1-Carboxyvinyl)oxybenzoate;3-(1-Carboxyethenyl)oxybenzoic acid M+H;M+H Multiple NA;NA 209.0427 293.8 3;3 209.0428_110.8 24829315.9 60137386 49342724.7 46683419.7 26369994.7 25758015.1 25387381.7 26691243.2 25760645.8 24198993.3 25348574.1 23105672.5 23989217.9 24341510.5 25959956.3 22875518 25329092.4 25078254 23902712.6 24694945 24780279.8 23475892.2 22489033.4 24879127.5 24264743.9 43784782.1 46440650.1 24146077.3 25631768.2 22537771.8 25724222.6 23046534.7 25046472.4 26366038.6 25280839.5 24841721.4 24298186.2 25348031.4 23894290 17645483.2 19607181.1 19495764 20400091.4 21156330.5 22813163.4 21435357.6 23606784.8 22271123.8 37484668.6 39218791.2 56294138.1 58886473.4 62371309.1 45629020 24777977.4 24661766.3 27495200.6 25458640.8 24385231.1 24878165.4 24607068.5 25124699.2 23539567.1 25860304.1 24960754 24912207.3 25037865.4 25907062 25699601.1 24578663.9 24810483.2 23925006.4 24151245.2 23415463.6 47700970.6 45844751.4 23082091.4 22094517.9 23209072.8 22101109.9 21836718 22374330.2 24370871.6 23608167.4 23745501.4 24143936.7 23721574.6 23758495.2 23006088.6 22623216.1 21207314.9 22770691.9 23214050.7 23084871.2 22402839.1 22687515.1 20819773.2 38260472.1 39575953.1 48595610.9 50007646.9 43682348.7 44041709.3 23714475.3 23083434.4 26411424.3 22555811.7 25205169.4 21364854.6 23051906.7 21030993.7 22830427.6 21848213.5 24809759.3 23379690 23074120.1 24819719.7 22937013.6 23770273.7 22331164.4 21041756.6 22108064.7 23691124.4 39881882 23619480.6 23035887.4 23080089.9 22061846.7 23442670.5 23923288 24483164.9 24456469.7 24254908.8 23429275.7 24698905.3 23437711 22761367.2 23112720.1 25154872.9 24783370.6 23726705 24573081.4 25603875.2 25306040 22842758.5 24063564.2 45296573.4 49109716.2 69227350.7 46237699.1 57057261.1 27572702.2 24568714.3 23654100 25705597.7 24292436.3 24262254.2 24227554.5 25497025.1 25598979.3 25371543.6 24366149.3 25481069.8 25257552 23661115.2 23814471.1 24949094.4 26019698.6 26675431.8 23714715.1 27068727.5 26583737.8 24931332.9 57491094.6 30538870.6 26662879.2 24895886.1 22665816.1 23905256.4 24950211.5 21240469 23637459 20665445.8 22425730.1 22413849.5 22165151 24116850.8 21742615.3 22879615.8 20857438 22910195.7 22505406.6 23536747.6 23021928.6 23721090.1 23025402.8 44636361.6 33979017.9 57826620.8 59124122.9 47481548.8 46294142.3 22560685.5 24699047.5 26192703.7 26634099.8 24370218 19617710.3 20349181.1 20015031.1 22226372.2 21695062.1 19157783.3 21695275.9 23288856.7 22550332.6 22814697.5 22906705.7 22524613.4 24759058 22846436.6 25970967.3 57139248.7 50658967.9 24473487.8 28459727.2 24272572 24015567.6 25232036.7 25493864.8 24814519.1 24378510.1 25890731.9 25366045.2 21353675.1 23183344.8 25079344 25611422 25076455 22492969.2 22404663 25291247.4 24918815.4 37459459 32300895.9 39608034.3 23050266.4 209.0428_110.8 C09265;C20772 Fraxetin;3-(1-Carboxyvinyl)oxybenzoate;3-(1-Carboxyethenyl)oxybenzoic acid M+H;M+H Multiple NA;NA 209.0428 110.8 3;3 209.0592_222.8 0 579799.7 0 0 0 0 0 0 0 0 488636.8 0 0 0 0 0 0 0 0 0 791073 0 0 0 0 960572 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1421889.7 0 0 0 0 0 140577.1 184721 970126.1 863548.4 1024174 895262.1 0 963654.6 351693.5 1677264 255629 534667.5 717206.4 0 0 0 490977.3 1303211.7 1255324.3 0 0 656116.9 1705168.1 689926.4 1364203.9 1213243.5 329703.8 486132.4 1334501.7 0 202163.9 0 119447.8 0 0 0 0 0 0 0 665984.7 0 953026.1 0 0 0 0 0 0 0 0 0 0 0 0 181312.8 515569.6 936622.3 0 432667.3 769645.3 0 376658.3 413376 0 0 627812.2 0 0 0 0 0 0 0 0 0 0 446441.3 0 476150.3 0 0 0 0 0 1026887.2 0 0 0 0 1297181.8 1987184.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199097.5 0 0 0 0 0 0 1514005.2 0 0 0 0 435535.5 0 1135224.6 0 0 0 0 0 0 0 808978.4 0 0 0 0 0 0 0 0 0 283571.1 708270.9 0 0 0 0 0 0 0 0 0 0 0 0 978409.1 0 0 0 0 330945.7 0 0 0 0 795004.3 0 0 1913274.7 0 0 0 0 0 0 0 0 0 0 0 1525635.2 0 0 0 0 0 0 415505.1 0 0 209.0592_222.8 C03243;C11445;C16207;C18534 910-Phenanthroquinone;910-Phenanthrenedione;Phenanthraquinone;Phenanthrenequinone;4-(12-Epoxyethyl)-89-epoxy-enediyne;Anthraquinone;910-Anthraquinone;1-Naphthaleneacetic acid sodium salt M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA 209.0592 222.8 3;3;3;3 209.0728_59.7 569869714.7 116274862.1 203079709.6 223149047.1 649005893.3 423857182.7 340282934.3 326330220.5 390008872.2 411084201.7 354713711.5 349288465.2 480115783.7 400412824 343395637.6 425126366.1 433027175.7 420855751.6 361275705.8 409515802.6 407658792.6 387681176.5 401521305.9 403204814.3 445083275.7 170402497.4 165101065.7 318436429.3 486463286.6 446602318 428089568.2 466399123.2 387950406.3 361587729.2 471514632.5 370793163.3 400379485.9 421603896.6 340873005.4 473760863.5 621554056.3 393252029.2 475916038 670893722.2 530506309 590100938.6 737936601.1 685661138 190314204.1 176599547.6 208189847.1 113676419.3 205257382.8 205808267.4 422340133.5 529936544.4 417570844 456721562.6 541751871.8 425956157.2 492183689.9 464174329.4 492150169.9 373363913.2 441735618.2 600569093.7 514926871.1 406952038.3 584213259.5 548651687 456039956.6 442107820.5 472026776.3 525360351.3 196777945.4 194634024.1 485234542.1 525838324.6 530018438.2 538137013.9 488699731.9 523103429.4 731898841.7 390798263.5 457819831.6 461716953.8 401668308.1 415651026.3 476611985 322578976.7 470079513.9 435080330.1 309139296.5 468777450.8 483980116.2 398889967.1 439361428.9 136494247 143491611.8 72730540.8 85541319.6 146107467.8 157382916.9 297253323.7 499855906.6 374089085.7 514411742.4 420345886.3 585284751.3 574821677.2 514761517.1 463181860.9 482588864.4 471320188.8 538169391.2 426053766.5 466637623.8 337293594.4 361993970.5 424495828.2 434642560 459972642.4 460503338.6 161022598 486627516.9 453102019.4 410485151.6 420363946.1 346262278.8 396017640.5 354257192.5 403054006.6 548520793 451534933.6 474691443 357819624.1 359113774.6 820570266.1 355329690.1 668540878.5 509035548.7 416768504.1 483750727.2 481499444.7 489891069.1 555287326.7 259989256.8 252051017.2 139369122.1 115763129.6 313223315.5 76035124.7 354659031.9 314975363.1 567962637.1 233562918.6 519924137.9 382210234.5 406194307.5 572094112.6 503031052.1 541993154.7 512999550.7 486057589.6 451791961.7 547898906.5 508196718.1 469209323.6 331803613.3 470509840 451052417 464082231.9 430038324.6 221096955.5 90191025.5 520237274.7 578499733.2 408973135.6 414742020.5 580572865.2 563303480.9 443766505.3 387685583.5 541146795.4 393524368.8 454115500.4 354717341.2 394376926.5 406213278.5 475774890.2 401016269.9 436839959.1 460537542.9 414798455.2 373602468.9 394232191.4 247654410.9 140687689.1 64564344.1 81778719 155737571.4 165256207.6 470189052.5 421294427.7 408548635.6 442558343.3 459451661.2 479434134.5 423947813.1 533782065.5 507462956 527563451.8 442007467.8 533209385.7 554652760.1 545009709.5 486125479.1 471751428.3 525643927.1 474143236.7 478375910 509548836.1 196111606.5 181962314.3 536171152 487067965.5 485142146.2 448993445 431612178 498812791.6 471691559.9 306845171.4 415898754.3 443270701.4 317511097.4 441156674.3 424726097.2 349359228.2 421595109.1 521174300.3 360932849.1 423710049.9 405973833.1 122351340.4 124015934.3 60376165.5 446096898.9 209.0728_59.7 C01739;C11048;C17354 Nocardicin E;Brassicanal A;Nocardicin F M+H+NH4;M+NH4;M+H+NH4 Multiple NA;InChIKey=ITVZJCAUYSGPDZ-UHFFFAOYSA-N;NA 209.0728 59.7 4;4;4 209.0798_16.8 0 7636056.6 13714259 15548338 0 0 0 1097494.9 0 0 2503244.7 1040228.2 0 0 0 0 0 1114565.6 0 0 0 0 0 0 0 15080896 16746899.6 0 0 2658880.5 1116056.4 0 0 0 1122192.2 0 0 0 0 0 0 0 0 0 0 0 1085195.7 0 15990685.2 15215733.7 6514591 8223602.1 18119559.4 16244538.7 0 0 0 1589637.2 2289653.6 0 1570013.5 1572057 0 0 0 1625580.1 0 0 2942240.1 0 0 0 0 1602302.8 15934470 15051409.5 0 0 0 0 0 0 0 1603837.7 1601722.8 1951405.9 0 1592562.6 0 1574736.1 0 0 0 0 0 0 0 13481689.9 16163432.8 6449196.4 5039990.7 13734286.3 15376683.5 0 0 0 0 0 0 0 0 0 0 383561 0 0 0 422888.1 0 0 0 0 0 11551705.4 0 0 0 0 0 0 0 0 0 0 409904 0 352105.8 580034.1 0 0 0 0 0 0 0 0 16222621.5 13767602.3 7093967.9 5648074.8 21906114.4 8581378.3 0 1422928.6 0 683514.3 0 0 0 0 0 0 0 0 4060416.6 0 685020.4 0 0 0 0 0 0 18734088.2 9816094.6 0 0 0 0 2783624.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2870741.6 15711200.8 16193502.2 5603722.2 5807914.8 14413828.1 14173384.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12315821.6 12671788 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12650327.1 11946327.4 4058611.3 0 209.0798_16.8 C02381;C05610;C09816 6-Methoxymellein;Sinapoyl aldehyde;Sinapaldehyde;Benzylsuccinate;(R)-2-Benzylsuccinate M+H;M+H;M+H Multiple InChIKey=AIFNAMVERSBWPS-UHFFFAOYNA-N;NA;NA 209.0798 16.8 3;3;3 209.0818_99.1 12945593.8 8608942.2 9491011.6 9137065.1 11158036.5 4282499.4 4714153.1 4115015.5 4354701.6 4295481.4 4437868.8 4462576.5 5032801.9 4021140.8 4824415.3 3834738.3 4562876.7 4468904.7 3823975 4988480.9 4671089.7 4264214.4 4168925.6 4844714.8 4362459.8 5913653.1 5409857.2 4050262 5987487 3821555.6 4273113.1 4045441.3 3720726.9 4028420.6 5362671.8 3554553.1 3943430.7 4540632.2 3755435.9 4269146 6147518.6 3262480.2 4737026.3 8894152 9384537.3 9693653.4 12108231.4 9089742.6 4470116.1 4341793.3 23019539 20006471.9 14274131.7 13515273.3 4678065.7 4117730.9 4996997.9 5295899.9 4849373.3 5115097.2 5902231.9 4986841.3 7131238.6 4809701.5 6866395.2 7230567.6 5134759 5023017.3 7058191.5 8435008.1 3378257.3 4002703.9 5314988.3 6054103.6 13216571.4 13603953.2 5159108.4 8730731.9 5983584.9 6519244.5 5539087.8 10305351.2 11367736.3 5514228.2 4487841 4894478.2 4305341.4 4949019.8 4944225.2 2943167.8 4016337 3684437.6 2824775.8 3539319.8 5548478 5453829.6 4855872.2 6093094 6260546.6 12432454.9 13367766.7 6750729 6025886.5 3137559.5 5716359.7 4850563.1 6602893.1 5364488.5 4969487.6 7469238.2 7726847.4 7852155.9 7205226.1 6724966.4 7264538 5401758.6 4038243.1 3002699.6 3777411.6 3691969.9 3911961.2 4816181.7 3535220.2 5585926.7 5069867.7 4490124.5 7511347.3 5149193.5 3684525.8 5258797.1 3108172.1 3657513.7 5163268.5 5450378 3220246.8 1956276 3057915.4 10636986.6 3051157.6 7426682.6 4869441.1 2979427.1 5339627.7 3145116.1 5219523.4 6995752.1 13816022.8 12688430.9 21441734.4 11793059.7 12305343.8 0 1009181.9 127562.6 8822661.8 0 2447411.1 4634825.9 4048792 4982776.9 4564312.9 6990546.7 4042250.4 5264977.1 2361423.6 8761924.6 4989514.9 5857394.3 2928001.6 5942468.5 6573977.2 6483313.2 4289172.6 13440401.5 338031.6 6477312.4 7739685.8 5923467 5291921.7 10531679.4 7282893.9 6924116.7 3147136.9 6664689.1 5737090.1 7301782.7 6672040.8 4229880.1 11519935.3 6057908.7 5873208.3 7186530.3 7602651.1 5232700.9 3532921.7 4334187.4 9420488.8 6105009.3 12102202.2 17671758.7 8169923.7 6979549.5 7042283.2 2652067.8 7806553.3 8091424.1 5559353.4 7457193.2 7294195.2 7053638.4 9341038 7050346.2 1484437.9 7891734.2 8342717.8 7947167.4 7252882.1 7573141.1 4385335.6 5783393.2 7000288 6911647.3 12840922.6 13388166.7 9668921.5 7548031.5 5280223.9 5883792.3 4535077.2 5762028.1 4149567.3 2864901.1 3269293.2 4904281.9 3634836.3 3192410.7 3930066.7 5723605.7 3226761.8 3067022.4 2329832.9 972720.8 3894031.9 2270499.5 1764580.1 6313353.9 3394062.8 209.0818_99.1 C02381;C05610;C09816 6-Methoxymellein;Sinapoyl aldehyde;Sinapaldehyde;Benzylsuccinate;(R)-2-Benzylsuccinate M+H;M+H;M+H Multiple InChIKey=AIFNAMVERSBWPS-UHFFFAOYNA-N;NA;NA 209.0818 99.1 3;3;3 209.0922_48.2 53229752.8 43439678.8 32659125.8 30913131.2 89424565 97888940.5 80519854.1 76749456 86389432.7 87000353.3 46786974.3 51156569.2 71206289.5 74466658.6 96431273 65142263.4 107766786.9 104421785.3 91717997.3 55944334.8 58630069.2 83558178.7 73523054 59056835 85715867.5 37075035.8 36873519.5 70803082.4 85466914.1 47991648.1 113236295.4 76876666.1 109175196.6 62782655 101866306.7 110175733.2 57848570.3 90825691.2 93680946.5 87222401.6 84875000.9 50420345.2 81032057.5 49767295 99013010.5 110467900.8 68328305.4 79896639.4 30950524.3 35079305.1 46547841.3 54424068.4 50883962.3 55529933.5 62566960 62707267.2 54855679.9 55161309.3 78705239.9 78648814.7 121616608.1 110940685.5 61215549 67163362.1 125414056.4 103441289.2 82146947.5 92754817.4 73087139.5 85836809.3 90022469.6 67455690.9 59673922 52569230.2 46084639.1 46170157.7 65240255.2 65039930.5 91818147.6 55712505.3 48800637.8 63408644.4 133417257.7 56604140.1 72162913.9 82141948.9 62413421.4 114114303.5 74118905.6 66553204.9 119449059.2 48370173.6 84944458.3 49943913.9 63414046.9 97058531.6 53594070.7 39070895.9 39451687 53229587.3 59043170.3 56065810.7 50178109.4 73004666.9 61547271.2 64067380.5 75200358.8 81860268.7 61538441.8 94758723.9 82518349.3 57680370.8 83025982.9 61522410.7 56975517.7 76988509.1 77700056.6 174170625.3 87998960.9 62747836.4 83648095.1 186956849.8 74890163.9 53229585.9 60398382.2 55261288.3 61739691.2 72025654.9 60327673.3 88990904.7 74075446.3 77171374.7 99448318.3 68578148.3 70881731.8 88775126.9 74405756 28787490.9 68724093.5 69231230.6 85821902.9 79697315.5 80257911.3 81754001.7 85130956.9 65708407.7 61131599.8 61366603 62991374.2 52585479.9 56774185.9 20238955 69961469.1 57914027.7 62616040.7 56818106.1 60735570.7 112461381.3 84222906.8 94200138.5 88759191.6 94484472 82481694.4 63956209.8 94389884.6 102221540.4 55495080.1 64712297.9 59732417.3 68699832.2 68425794 53542477.9 88218111.4 54954390.8 25430895.3 64337149.4 82980416.8 108010706.1 80195717.2 96545467 55220042.8 89741679 76474798.1 45147701.6 121446754.1 79416204.4 109045268.8 43736384 94729204.2 60161787.2 94208469 52095382.8 84158217.7 120815231 81459695.4 90049642 52058407.8 31318612.8 51781193.1 56521402 51995190.2 41854580.2 58813298.8 58612093.9 88016278.7 72531385.9 115453829.9 111668759.1 86227303.7 66651638.5 93281961 95744324.5 70777111 83208727.1 104562921.4 60008296.8 71459338.9 129939775.1 62675770.5 81422494.3 53692907.4 112625785.7 47578883.4 45811279.9 53514974.6 76995242.5 78549475.1 116553253.6 56835499.7 72686627.8 121389176.6 55259943.4 80794388.9 52631253.7 12912654.9 54759049.8 81982137 74953837.8 70964437.5 95464084 94509796.4 82167685.6 62652058.8 42132100.2 40591097.8 56148483.8 60989901 209.0922_48.2 C01718;C01718;C01718 Kynurenine;3-Anthraniloylalanine;Formyl-5-hydroxykynurenamine;L-Kynurenine;3-Anthraniloyl-L-alanine M+H;M+H;M+H Multiple NA;NA;NA 209.0922 48.2 1;1;1 209.1021_48.6 0 34602945.1 0 0 0 27743635.6 66483555.7 66952182.9 68434541.1 69528024.5 0 41047537.2 0 0 0 10750994.6 92135939.8 0 0 44538187.6 49423491.9 20489887.2 31583342.7 21947395.6 0 0 0 0 71627860.3 36738839.7 0 0 0 0 8430734.4 0 49955655.7 0 0 0 0 38274959.4 22162325.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3484047.6 84243612.5 0 0 0 0 0 0 32662875.7 0 73761196.1 52568583.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37295392 0 0 0 0 0 0 0 30309931.8 0 0 0 0 0 0 0 0 0 0 0 32630429.7 0 35645750.1 72676956 0 8762086 0 8180423.5 0 0 72022953.7 0 0 0 0 66785855.4 0 0 0 0 0 0 0 0 0 8227662.9 35489040.9 0 0 0 0 0 84062909.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41066575.3 22006863.7 0 0 0 0 49150565.2 0 0 0 84997767.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58157873.1 0 55508720.3 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 6726539.5 0 0 0 0 0 0 0 0 0 0 0 0 209.1021_48.6 C00178;C00989;C01035;C01089;C01188;C01991;C02835;C03197;C05984;C06001;C07661;C10897;C14601;C20082;C20418 Thymine;5-Methyluracil;4-Hydroxybutanoic acid;4-Hydroxybutanoate;4-Hydroxybutyric acid;4-Guanidinobutanoate;4-Guanidinobutyric 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;Imidazole-4-acetate;Imidazoleacetic acid;4-Imidazoleacetate;(S)-3-Hydroxybutanoate;2-Hydroxybutanoic acid;2-Hydroxybutyrate;2-Hydroxybutyric acid;(S)-3-Hydroxyisobutyrate;Gatifloxacin;AM 1155;Carbendazim;Mecarzole;Methyl methoxyacetate;Pseudaminic acid;57-Bis(acetylamino)-3579-tetradeoxy-L-glycero-alpha-L-manno-2-nonulopyranosonic acid;NN-Diacetyllegionaminate M+2ACN+H;2M+H;M+ACN+Na;2M+H;2M+H;2M+H;M+2ACN+H;2M+H;2M+H;2M+H;M+ACN+2H;M+NH4;2M+H;M+2ACN+2H;M+2ACN+2H Multiple InChIKey=RWQNBRDOKXIBIV-UHFFFAOYSA-N;InChIKey=SJZRECIVHVDYJC-UHFFFAOYSA-N;InChIKey=TUHVEAJXIMEOSA-UHFFFAOYSA-N;InChIKey=WHBMMWSBFZVSSR-GSVOUGTGSA-N;NA;NA;PRJKNHOMHKJCEJ-UHFFFAOYSA-N;InChIKey=WHBMMWSBFZVSSR-VKHMYHEASA-N;InChIKey=AFENDNXGAFYKQO-UHFFFAOYSA-N;InChIKey=DBXBTMSZEOQQDU-VKHMYHEASA-N;InChIKey=XUBOMFCQGDBHNK-UHFFFAOYSA-N;InChIKey=TWFZGCMQGLPBSX-UHFFFAOYSA-N;NA;NA;NA 209.1021 48.6 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 209.1171_27.1 3429871.4 3209046.3 23019527.3 525855.7 32307048.9 5119166.3 4351355.9 2133807.8 5008038.4 6470543.4 6736102.3 5467333.8 4466299.8 1607856.3 2007263 3137149.9 2099319.5 2288637.1 6171340.1 6299129.3 7240673.5 5670632.4 4845713.6 3550176.2 5803873.6 16912049.7 23061846.6 6981382.8 6569753.1 5448661.4 4194551.7 28649218.5 5502537.2 5479871.8 1161040.4 5441590.7 3059019.1 4557365.8 3130547.2 35231186.2 57847496.5 4834051.5 999597.6 24080463 38125806.1 6059100.3 4144726.4 28829908.5 22619034.5 31170002.1 0 3164976.7 22290966.9 28046527.1 3659953 3186031.6 3648275.9 4543802.1 4331859.4 46400699.9 3174100.9 4438243.7 3844523.1 23499959.3 3402040.4 4352734.1 28944861.2 27912902.6 6759200.5 32180751 3867758.3 2500338.7 19739286.7 17970366.2 0 0 21990897 4598905.1 2838791.2 22335590 4987297.1 23406381 5241079.7 728095.9 4250717.4 3868555.5 3877446.3 4365037.5 3018042.2 5339425.1 3526920.9 5514573.6 3148679.5 2261150.8 53135063 1791418.9 3379219.5 0 0 20037251.9 2697210.8 0 0 5730799 24269222.1 3302183.6 7096032.2 31424869.6 5923407.9 4798730.9 4948894.1 5359738.5 4841872.8 4339330 6657576.4 6180991.3 5175131.7 5392281.9 33900207.9 5902344.2 3706351.1 5688297.9 4410606.1 15166676.8 4091558.9 4636491.3 55611040.3 3806942.7 4274098.7 3408192.9 3603705 8305812.3 44636726.7 25526309.4 4000324.9 6094249.2 5113162.8 732162.3 5999122.2 5086546.1 5009883.9 6941341.1 32817723.7 3937721 4590486.3 6321480.6 0 36598130.5 6284892 2149316 4247846.2 232103.7 4982188.6 2474303.2 5579531.3 2861703 3524772.5 4474565 3732440 56650176.5 2091440.9 4422274.9 3430185 6499037.7 5201860.3 6112268.4 8781141.2 6711270.1 5155134.1 24604875.1 28621350.5 23046022.9 2011062.6 17798551.3 321451.8 4451373.1 5740366.4 3353557.1 7392005.4 6536028.3 5191241.7 34988778.6 6968477 20628743.1 6151731.2 6326375.7 38858893.5 4392467.4 33342980.2 4768624.1 32177031.5 4779553 5252518.4 7390035.3 5507958.8 5337332.2 260339.7 32608307.9 2602566 3726222.1 44292531.7 0 25593152.2 4165554.1 6901559.5 5219560.6 6195015.1 4730823.5 5473938.8 8442193.6 4159304.9 5057391.5 12413378.5 4661305.4 8221288.5 6416345.4 6977842.1 4111038.5 6823083 6557461.8 5130837.9 6281999.1 27708725.9 0 5422542.5 30237838 53856816.5 44109090.6 3380478.1 7600711.2 4256731.1 6016647.2 6296250.3 21730052.7 226057.7 4543137.1 7654687 3102780.2 30778311.8 3905947.8 2492464 4039935.7 3385198.8 341874.4 379497.1 21478312.1 4302243.8 209.1171_27.1 C04561;C04562;C10390;C10430;C10451;C15765;C16975;C17821;C17846 Benzyl (2R3S)-2-methyl-3-hydroxybutanoate;Benzyl (2S3S)-2-methyl-3-hydroxybutanoate;Primin;beta-Asarone;cis-Asarone;(Z)-1-(245-Trimethoxyphenyl)-1-propene;Elemicin;Coronafacic acid;Isoelemicin;245-Trimethoxy-1-allylbenzene;gamma-Asarone;alpha-Asaron M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;InChIKey=BPLQKQKXWHCZSS-UHFFFAOYSA-N;NA;InChIKey=RRXOQHQFJOQLQR-AATRIKPKSA-N;InChIKey=AUNAUZZQBAIQFJ-UHFFFAOYSA-N;InChIKey=RKFAZBXYICVSKP-AATRIKPKSA-N 209.1171 27.1 3;3;3;3;3;3;3;3;3 209.1173_226.1 0 804531.2 0 806287.7 535784.9 616034.5 783713.6 973826.9 740431.4 621146.2 969190.9 641760.1 362111.3 496759.5 796164.7 698953 909330.8 698900.1 1032483 855989.4 641258 422510.7 596751.9 475195.5 576136.3 1062715.4 0 536122.4 812662.3 724197 450024.2 477463.7 1137701.5 600696.9 932333 574058.5 459112.8 413211.2 519685 439103.2 572825.4 918327.1 733613.8 1495434.5 741222.9 867023.9 720360 497995 757896.7 0 0 676575.2 0 0 409943.8 532325.4 783679.4 801515.9 709321.2 701739.2 694609.7 891428.3 847496.3 444888.4 976673 896337.9 881310.4 456563.7 936912.1 835639.1 677174.4 833531.6 756681.5 1354765.1 0 610756.8 420644.9 601242.1 1030067.8 938488.7 585676.7 430952.1 604774.8 555781.1 637805.3 759897 436463 330235.9 706620 831994.6 625692 345307.6 889438.6 494234.3 934712.1 525554.3 1227432.7 809477.7 0 805446.7 816531.8 0 0 676817.9 969162.8 905904.2 679989.5 755849.5 511855.4 853573.4 908919.6 1284006.4 1058144 663816.8 814265.6 704157.4 773405.8 483714.6 716158.4 665111.1 592572 877510.8 754495.5 1218130.5 597341.2 679088 292145.8 522112.9 1052073.3 936604.7 688142.4 604360.9 727176.2 797692.9 821763.4 609788.6 555744.2 779856.8 624935.7 1046768.5 459748.3 768932.1 343890.8 580937.4 337403.3 533957.8 0 712787.5 151965.8 513840.5 788373.9 496636.1 560847.6 944264.8 672682.5 808864.6 746663 511070.2 572198.3 723868 623186.2 994874.4 857602.7 636292.5 1128231.3 492176.6 926387.5 483336.4 639429 665950.1 149535.9 882060.8 647195.2 680813.6 428389.7 529934.5 1260978.1 795140.3 632823.6 821205.3 720452.6 738474.8 564419.6 787415.4 759230.3 949966.6 892114.4 570389 541800.9 781803.5 562834.6 702394.9 611203 974857.1 641072.7 736363.4 1549637.7 0 673624.9 764745.3 0 0 649212.3 528573 1030112.5 549116 588569.4 932993.3 360352.7 775825.2 1119065 963297.7 535970.8 590450.4 709426.3 1042657 669346.5 631433.3 602402.8 838235.9 936242.8 869247.6 1089096.1 0 1021013.1 271913.8 653810.8 458008.5 516870.9 912260.2 384547.2 582450.1 760493.3 434637.6 364948.9 971347.7 498108.7 504204.7 883427.4 941052 1002155.1 707635.4 459120.9 889506.2 662158.3 773296.7 664097.3 209.1173_226.1 C04561;C04562;C10390;C10430;C10451;C15765;C16975;C17821;C17846 Benzyl (2R3S)-2-methyl-3-hydroxybutanoate;Benzyl (2S3S)-2-methyl-3-hydroxybutanoate;Primin;beta-Asarone;cis-Asarone;(Z)-1-(245-Trimethoxyphenyl)-1-propene;Elemicin;Coronafacic acid;Isoelemicin;245-Trimethoxy-1-allylbenzene;gamma-Asarone;alpha-Asaron M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;InChIKey=BPLQKQKXWHCZSS-UHFFFAOYSA-N;NA;InChIKey=RRXOQHQFJOQLQR-AATRIKPKSA-N;InChIKey=AUNAUZZQBAIQFJ-UHFFFAOYSA-N;InChIKey=RKFAZBXYICVSKP-AATRIKPKSA-N 209.1173 226.1 3;3;3;3;3;3;3;3;3 209.1284_41 5161679.1 2109645.5 2237842.7 2240754.9 2834540.2 2876831.6 1510696.6 3141799.6 2385158.3 7373121.1 2001850 2550020.6 4840066.1 3567554.8 4023664.2 1298463.8 2657137.3 3666978.5 2044530.4 2048109.8 3766470 5390782.3 2519246.2 2650598.5 1762449.2 2105491.5 2333746 1090404.4 6567067.2 4525441 1645047.8 3243814.4 4783311 4693080 5149101.7 3632725.3 2508910 2014761.7 1168313.9 3906406.1 3526842.4 4356826.8 4917385.7 1770076.8 7194501.7 4186646.5 1286881.3 1858731.2 2500771.1 1867675.7 3923402.4 2000231.4 0 0 4518194.5 5739037.7 1800451.9 2970826.4 6158882.3 3066773.1 1790498.3 2077543.6 4325744.4 2416081.4 3218315.5 4166838.1 5846104.8 3219014.4 4519776.7 2524312.1 2769743.6 1483206 2079353.6 1004277 2235990.6 1786956.8 3665369.8 4794244.3 2401700.6 2106037.8 3829650.2 2668375.5 3795260.5 2493302.3 1982451.6 4796682.1 2113151.2 2056937.5 3044186.5 1953083.3 6473235.5 6822379.1 6126961.3 1219808.4 2701697.2 2692964.6 1146301.9 2395558.4 0 2609291.4 3932678.9 3341825.4 0 2563718.4 1932500.1 3108288.4 2226450.5 1489468.9 2081413.2 4189086.9 3373289.2 6057268.7 2090025.9 3448257.7 5718219.8 3403060.9 4154481.5 2045730.9 1544369.2 3798552.1 778916.7 2760843.8 2100307.1 1708746.9 6762681.2 2555996.9 0 1999205.4 4721377.3 3278857.2 2908475.7 2993860.3 4979669.3 8012073 3627955.5 2601021.9 1270255.7 0 1904839.5 1651069.1 1927051.3 5599326.7 2096502.1 2564608.8 2589331.9 2838048.3 3067544.7 1951095.8 3177784.3 2849192.3 2677669 2032244.3 2525453.9 5062699.8 1147698.8 930617.1 2705422.3 2289133.4 4287001.8 3168206.8 2527706.5 3308913.2 2844624.2 2787005.2 7775304.7 2808791 2895511.1 4552934.3 3014915.3 1597776.7 1940347 1919108.6 2080694.9 2064342.2 2276467.3 3963268.1 4532938.3 5457142.8 2241937.3 6321931.7 2580642.2 2757244.8 2427669.3 3350576.5 2616509.1 6208322.4 2560102.6 1217845.4 2799637.6 1371026.9 5394702.7 4875130.3 4470168.2 3558234 2519719.4 7375370.7 3205164 0 2766543.1 2162844.9 2308165 1831162.4 1232886.2 5872434.4 2640869.6 1101975 0 4949289.2 2047650.2 1921995.4 5231460.5 4077201.5 4042121 1529025.3 5413057.8 4139806.4 4379422.9 1763085 1684038.1 2995316.1 2123742 3442613.2 2171426.5 0 7111515.6 2351845.1 0 3879497.5 4467049.4 6502027.4 0 5172000.7 2383027.9 4144889.1 0 3251518.4 3790954.5 2706564 1610243.3 3571902 3173575.1 2727858.2 2369406.5 1453024.8 2183954.7 3257273.3 6561218.7 209.1284_41 C07474;C11071;C18619 Pilocarpine;Aminocarb;Matacil;4-Dimethylamino-L-phenylalanine M+H;M+H;M+H Multiple InChIKey=QCHFTSOMWOSFHM-WPRPVWTQSA-N;NA;NA 209.1284 41 3;3;3 209.1385_23.1 0 0 4607867 4693516 0 1570300.7 435121.2 2594526 0 0 0 6547261.6 0 4586564.5 0 0 2236977.4 0 1949424.1 0 0 3596921.6 675380.6 3090603.6 2143980.8 4903974.1 4653101.3 520601.7 0 4315465.6 443263.7 2476767.7 2396360.2 2570683.6 1420807.5 3010221.4 1671019.7 1300903.7 1742082.3 0 0 3479798.2 3293465.7 0 0 0 0 0 4364406.5 3794267.3 0 0 3185889.3 6462852.7 0 0 0 433200.1 4031828 0 472877.6 1533928.9 4067986.4 477549.8 2358141.9 450703.2 6564855.1 0 0 0 0 558777 1755737 578227.7 4244601.3 3638481.2 0 0 0 0 0 0 2274770.8 532744.3 486661.2 507576.3 0 892099.2 570623.2 510756.7 5909300.4 0 3514706.7 1455556.1 0 0 0 3472006.8 4068205.2 1880959.1 1756618.8 4883496.8 6667305.4 671231.3 0 0 0 0 0 0 0 450887.1 1186073 469371 0 0 0 514118.8 1159843.5 436464 459802.6 4182065.9 0 3757275.8 0 870635.7 0 0 6143028.7 0 2766343.7 0 0 0 2480011.8 2461155.1 465297.7 535004.9 1271374.3 0 0 0 0 0 0 0 3425899.8 2498503.7 0 2328518.4 3198638 3173517.1 0 3905206.4 0 1315489.5 0 2297943.8 0 0 526940.9 0 0 0 2902979.1 0 0 0 1787329.2 0 0 0 1780355.9 3902220 3253128.9 0 0 0 0 3017510 0 0 0 0 0 0 1336309.3 0 0 0 6800268.6 3789312.9 7379253.7 0 1386052.6 0 2487217.8 1061835 0 0 3771045.6 3030929.8 0 5251570 0 0 0 0 0 0 0 0 3843068.7 0 0 0 0 0 0 2650457.7 0 793198.6 3214969.6 6348384.6 4644439.3 0 3143983 0 0 0 0 2681044 2385896.6 0 25493.7 0 0 1012203 1246633.8 3507922.9 4778680.9 0 1240865.1 3386531.2 4568000.5 1743100.7 5959622.4 209.1385_23.1 C01930;C02581;C19477 L-Lysinamide;Propanoylagmatine;Propionylagmatine;N-Nitrosoanabasine;3-(1-Nitroso-2-piperidinyl)-pyridine M+ACN+Na;M+Na;M+NH4 Multiple NA;NA;InChIKey=BXYPVKMROLGXJI-UHFFFAOYSA-N 209.1385 23.1 4;4;4 209.1536_25.4 3323071.6 20056742.1 8390082.4 9180400 16597951.8 9831774.9 3418061.9 2839743.2 3308976 6057208 4627020.4 3473080.9 2661937.9 7527894.1 3160848.2 3358732.7 2838194.8 4612238.4 4136996.3 2448943.1 3574552.6 3762596 3926674.3 3830753.5 3994696.3 6835824.6 5695682.5 3575506.2 3544493.8 4620604.5 3155447.8 3790933.7 4655471.7 3550526.4 2956823.7 4119461.2 4247824.5 3810737.8 7645668.6 4040655.2 12184334.4 5325674.4 4601072.7 3612052.8 4948267.3 8215237.9 4063189.4 4443999.2 3598363.8 6194287.1 2765540.4 2250971.2 6320101.7 1335970.8 5050490.8 5259296.8 9409355.6 23090893.1 5185297.4 4464069.7 3960212.2 6296618.2 4623452.3 7783066 2208434.1 6446697.8 4712577.6 2938803.5 4526740 4907945 5626163.1 1186210 3331828.3 2265003.8 1404319 700276.5 3498968 4425973 4863837.8 8627023.4 6375750.2 6308143.6 6225094.4 4558681.3 4531370.3 4272183.6 4935550.5 2800573.6 5794508.1 3479932.8 4466752.3 5462364.9 3213320.8 4395599.6 4859082 5598544.6 6559579.6 3336699.8 3687372.4 3991981.7 2970836.3 5490829 2935870.3 4643263.1 4501747.6 2822864.4 3995152.5 3538254 4459667.3 15970266.9 3350488.3 4842047 3901048.7 4624822.6 4684803.8 2734883.8 4808269 4981375.8 4416504 4303052 2923218 6479132 3541870.1 1085605.2 5286068.3 3714135 2691091.5 3367422.7 4301830.1 12437723.3 2253785.4 5680587 4816476.9 5479681.8 7273776.5 9000825.3 4160495.8 1250506.7 6482268.4 4625369.1 4092993.6 4285894.3 3374828.9 3575601.8 4762991.2 3982694.7 16458481.6 16000999.1 3642103.6 2211437.5 10793896.3 10983256.5 15168383.4 5566688.3 1175695.9 7072496.8 4082612.4 3631107.6 2028673.2 4029237.8 2984302 3028922 4206625.6 10680833.5 3206441.6 2071864.3 4628816.3 3216278.5 6512717.9 2659895.3 4040686.7 5810967.7 2477064 4869271.4 3511012.6 7948930.1 7913880.4 3785291.5 4016360 7134684.2 10193546.3 1943917.9 1947794.1 3805880 1666116.2 2150246.3 6718192.8 6147060.4 2405090.5 2072312.6 3607739.7 3719376.8 5249681.6 4410398.2 8614792.7 3059261.3 3078775.9 9189496.6 4724734.5 8229697.3 1600745.4 3878866.9 4793001.9 21794740.6 8496526.1 4994217.1 8732250.9 3167921.2 3071912.5 4628898.3 7973123.7 3617795.9 5465501 4421600.5 5407988.6 1984340.6 3271211.8 2897637.6 5261049.8 3330231.1 3892579.8 6032415.6 3234157.3 447920.5 7757012.5 4446524.3 6759712.7 3668147.2 3625469.1 6167130.5 2740644.8 4851748.6 5379168.8 3022484.9 2021870.7 3319325.8 3674321 4558894.8 5794873.9 4576228.2 4840645.6 4718918.6 3594090 4501110.3 5941607.2 5361803.8 4137795.7 209.1536_25.4 C14236 4-Heptyloxyphenol;p-n-Heptyloxyphenol M+H Unique NA 209.1536 25.4 3 209.1537_235.5 1472306.6 2070482.6 3268700.1 2649381.9 2320682.4 2518671 1843289.8 1814846.9 1936180.5 1130597.9 1243072.4 1167929.7 1542268.5 695899.9 1690510.1 2112478 675317.5 1463003.1 1930163.9 1944631.1 1117512.6 1804142.7 1115826.8 1436976.6 1814409 1105966.3 1147122.5 895655 991835 2281964.3 1890895.3 1560690 2282752.3 1887477.6 1591111.4 2621214.9 950621.3 2390022.7 2311709.2 1646663.5 1396687.4 2134655.1 2276161.3 2346855.1 1937022 2214096.4 2075372.4 1570359.3 1407775.8 1234879.9 1732925.7 2897143.2 1302726.6 2305212.5 1801563.8 1153211.9 880276.1 1006284.2 1576472.9 2195965.9 1571057.5 1519170.8 1570727.5 2020968.4 1387129.9 1944952 1721300.9 1563212.1 1898158 1873802.8 2093058.7 1438534.4 1934144.4 1375404.6 2602225.2 2474962 709961.6 2364728.3 2057252.2 1987837.8 1697173.3 2299033.8 2121038 1755420 2312600 1103346.1 1158889.6 2085390 976015.7 1121011.3 988653.4 1745643.4 1427449.8 1963695.4 1821019.1 647949.5 1655747.3 2120325.5 1996276.6 3226540.6 2796601.6 2973662 2176917.1 835414.8 1924813.3 1240791.1 1928173 2233829.1 1179558 1545206.8 1723579.2 1190359.9 1627718.7 1872779.7 1705954 2149939.5 589779.7 1567394.9 1668747.2 1127670.7 1255317.6 1751857.7 1533582.9 2216433.5 1021144.8 1413896.9 1672318.7 2260901.4 1479884.8 2136070.8 1737628.3 1716965 1178881.3 2060781.7 2152794.4 1874986.7 779484.9 2146688.4 2099997.6 1429427.5 1659598.2 1735238.5 2569958.8 1579562 1904101.1 1911998.6 3426112.9 2549571.2 1993843 2796393.9 2237647.5 2012327.1 1686638.1 2519855.3 1545928.1 1758622.4 1943871.3 1649892.5 1523886.6 1088652.2 1289166.6 2385276.6 487968 1830256.8 1169655.6 1301226.1 1309902.8 1718992.3 1486398 2334056.9 2334177.3 1362243.9 582423.2 2285061.3 2105138.4 1955662 2675316.4 2075017.9 1613677 2248644.3 1522847.9 1702943.8 2178675.8 1310411.2 2631988.5 2391249.7 1107259 1533706 913024.9 1829192.3 1131050.5 1156959.6 1485178.7 1441013.2 2127997.4 2131155.5 904448 1141884 1827957.7 2425131.3 1094205 1930627.4 1831649.9 2236054.1 1707834 2974480 1701420.3 589739.2 949829.1 1013888.3 1466027.9 1791914.1 2058514.2 1529897.1 1167656.4 1592540.2 1349219.7 2084885.3 2343914 1531872.3 1856756.4 1151373.9 2817004.6 2655673.7 1041083.4 2407542.7 1972621.9 1130522.3 2648971.8 2324332.4 942679.3 1406555.3 867831.9 1912467 968706.7 2176433.2 1526103.1 1654451.7 1830804.9 1170850.4 1927832.4 1639932.2 2524263.7 1302667 1804649.3 1868764.8 1811185.2 209.1537_235.5 C14236 4-Heptyloxyphenol;p-n-Heptyloxyphenol M+H Unique NA 209.1537 235.5 3 209.1577_32.5 0 0 0 0 1639441.6 0 0 4579738 0 0 0 0 873173.7 0 0 2345983.2 0 3637678.2 8502236.8 1234396.5 0 0 0 0 6804800.4 0 0 0 0 3205866.7 935179.6 5401355.1 3421417.7 0 0 0 2916568.5 0 0 3821919.2 4660499.4 2892899.8 2089994.1 5699688.2 0 0 844492.9 0 0 0 0 0 0 0 3950567 5241599.2 0 0 0 0 8445602.5 0 0 0 0 0 3380141 0 1763776.3 0 0 0 952763.4 1994959.4 0 0 0 4666557.8 1646845.4 1392009.9 0 6997033.6 0 0 2453736.4 2575747.3 2866863.7 0 0 1177886.9 0 1842227 0 0 2319287.3 4796932.7 0 0 0 0 0 0 0 3779839.9 3706249.6 4342618.4 0 2142986.2 2659945.2 0 0 2584415.8 6032566 3588892.2 139616.9 0 739194.7 2070541.2 2356424.9 1697627.4 3878764.3 3597287.8 0 0 2620576.1 5843750.6 0 0 3798487.5 0 0 0 5191197.6 5990137.7 201942.3 0 0 0 9008305.6 3888382.2 0 4675986.1 2906476.3 0 0 6716428.3 0 0 0 0 0 0 3932528.5 0 0 6847311.9 0 3612109.2 0 0 966935.7 0 0 1903097.9 0 0 4208360.4 0 0 3916368.6 0 0 2970286.9 0 0 5539555.5 0 0 734817.4 0 2886834.2 0 3232167.8 0 0 1825678.8 0 0 0 2191779 6410916.4 5932807.6 1473681.3 2732457.7 7466508.6 376911.9 0 0 0 0 0 0 0 0 0 0 10693562.2 0 1799714.8 0 5081310.4 0 4863225.7 4801822.8 5413685.8 0 1751988.8 2009428.3 4586876 2855701.2 1246792.2 3626227.8 0 0 4435318.1 0 0 2676201.1 0 5738387.2 6432572.8 2501234.8 1694675.4 0 0 1819798.3 997047.4 0 2565824.7 0 0 2582458.3 1598988.9 0 0 0 0 209.1577_32.5 C13713;C14608;C14609;C14978;C15137;C15139;C15391 Allotetrahydrodeoxycorticosterone;5alpha-THDOC;3alpha21-Dihydroxy-5alpha-pregnan-20-one;3alpha6alpha-Dihydroxy-5beta-pregnan-20-one;6alpha-Hydroxypregnanolone;3alpha17alpha-Dihydroxy-5beta-pregnan-20-one;17alpha-Hydroxypregnanolone;17beta-Hydroxy-2alpha-(methoxymethyl)-5alpha-androstan-3-one;17beta-Hydroxy-2alpha-(hydroxymethyl)-17-methyl-5alpha-androstan-3-one;D-Homo-17a-oxa-5alpha-androstan-3beta-ol acetate;3alpha12alpha-Dihydroxy-5beta-pregnan-20-one M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H Multiple InChIKey=CYKYBWRSLLXBOW-GDYGHMJCSA-N;NA;NA;NA;NA;NA;NA 209.1577 32.5 4;4;4;4;4;4;4 209.1901_23.5 0 361396.1 0 0 1816924.3 0 0 516825.8 932857.9 1324679 573864 0 380608.7 509306.8 933207.6 461855 0 2992900 3744405.1 1227260.6 555837.7 543358.9 0 0 5793280.7 0 0 0 0 2375723.2 434442.8 3083703.9 1356470.4 664915.7 592481.8 0 2955311.9 500983.7 1220014.9 2576299 1944220.8 2317012.8 1933894.7 3945244.1 435424.1 499385.4 1518383.6 0 0 0 0 0 0 0 4931148.4 3773644.2 0 1442928.8 314247.9 0 2196742.1 337099.5 0 0 1919069.3 813993.7 1312495.6 690078.2 1789516.7 0 0 1321816.6 479108 1324970.6 0 350177.9 0 4367119.7 1983161.2 2098020.2 475213.2 4101748.1 0 325649.5 504368.3 1028882.6 2123386.9 693603.8 0 424414.9 439804.3 1000719.3 624060.5 266826 2388786.8 0 0 0 0 0 0 0 0 1160054.6 4091197.2 4185697.1 1018503.5 1038577 2931021 0 0 527590 2222900.8 675235.9 459353.7 0 1702188.2 241729.7 1729592.9 971675.1 1616002.2 1157541.1 1654427.9 0 898150.2 2200284.4 2846558.5 0 3057334.9 0 219590.6 0 5261674.1 2446729.7 977410.7 0 131064.4 147569.2 411900.4 2251244.9 0 1531233.5 0 2417558.7 786858.4 4797110.1 0 1129927.6 0 0 0 0 168492 0 0 1968124.6 0 1960370.2 464456.1 0 1819512.4 0 0 1037178.7 431476.9 0 194190.2 0 2579039.3 2512277.9 0 0 1831408.1 0 0 2683429.7 4425285.5 0 1500853.9 0 4134121.6 0 89709 0 0 2450461.4 19782.3 1195191.6 0 2660403 2579113 3749396.3 1857988.4 0 2413867 88259.2 0 0 16878.8 0 0 0 0 0 0 0 0 1019139.4 0 0 3386563 2065078.9 0 2096888.7 5242494.3 0 1751631.6 796425 3653846.2 2094740.6 801024.5 2250529 0 0 3271798.2 0 0 720354.6 647295.9 99837.7 3872811.9 2210317.2 1337699.2 1523172.6 256925.5 1453958.2 775493.7 77833.3 2349114.1 628379.4 0 2502944.8 288619.4 0 30049.6 0 0 209.1901_23.5 C02483;C13790;C14152;C15789;C15795;C15797;C15883 gamma-Tocopherol;2S-Hydroxytetradecanoic acid;2S-Hydroxytetradecanoate;beta-Tocopherol;6-Oxocampestanol;22alpha-Hydroxy-campesterol;(22S)-22-Hydroxy-campesterol;22alpha-Hydroxy-5alpha-campestan-3-one;(22S24R)-22-Hydroxy-5alpha-ergostan-3-one;23-Dimethyl-5-phytylquinol;23-Dimethyl-5-phytyl-14-hydroquinone;23-Dimethyl-6-phytylbenzene-14-diol M+2H;M+H-2H2O;M+2H;M+2H;M+2H;M+2H;M+2H Multiple NA;NA;InChIKey=WGVKWNUPNGFDFJ-DQCZWYHMSA-N;NA;NA;NA;NA 209.1901 23.5 4;4;4;4;4;4;4 209.5835_98.9 89933438.3 62983261.1 70895481.6 63584561.6 76504099.6 31035671.7 32675002.1 29925598.7 31371750.5 30774534.5 31454962.2 31494351.8 35063695.2 27938763.8 34111922 26044319.7 32898204.8 31894391.5 25670701.6 35133723 33917950.1 31034848.5 29120571.5 34274993.3 30655790.4 43708047.9 42161258.9 30390171 43761590.6 28210174.3 30985097.3 28693394.7 26236596.3 29494247.6 37978378.3 26849640.2 28828685.6 32599491.6 27911699.6 30668353.7 43974670.7 25715157.3 32978219.5 61499183.3 65774096.4 68949289 84524536.6 64550455.9 33172492 32194347.9 161868658.3 140732518.8 101624104.9 95256072.4 31697752.6 29772887.7 34549982.7 38009252.3 34375604 36587340.1 40919467 35798800.4 49243598.1 35115777.5 49778625.5 51050083.8 34877906.1 36523204.7 49669446.4 58906456.5 25186882.7 28305619.5 37302488.7 43492206.5 93079564.1 93938400.7 37812130.8 60909255.6 42483409.1 44681714.6 39104051.4 70766284.8 77936947.1 39518447.8 31494511.9 34250212 30926177.6 36126342.9 35878632.1 22136116.7 30583098.2 26740866.3 20789208.3 24340371.7 38244050.7 39248771.9 34864321.2 44593475.2 44634402.7 91198704.3 93703586.3 49231032.1 44180808 23837391.8 41556209.6 35677855.3 46797573 37405050 36429169.1 52015981.9 54321043 55204299.3 50242481.8 45793216.4 50294925.8 38349578.8 29524792.5 24409785.2 27487676.9 26723334.2 29177504.3 33654933.2 26337132.7 41787303.9 36175921.1 32181207.3 75521071 35861949.8 27784623.6 36448292.9 22808870.9 27818238.3 36568108.3 38163916.6 24318039.5 15558267.2 21138680.9 0 22529865.1 52254129.4 34922112.9 24073428.9 38202436.4 25627502.6 35980425.1 50175345.2 95957278.5 90509650.9 151821859.1 89097238.5 94896015.1 0 10021984.5 12887022.9 39462641.2 790326.3 17965612.5 32729486 28136510.1 37310877.4 32031854.9 49982500.2 27541696.1 27335540.3 16265466.4 60219654.3 34262718.3 38938608.4 23477011.9 42720287.5 45605010.9 45420303.6 32421724.7 93821051.1 5169684.7 35978764.6 56486232.5 47829075.6 39285334.7 73152458.7 55762356.6 50300794 24427170 46817589.6 45321534.2 43493347.1 48105303.8 33559303.2 77907391.3 41663452.2 42709644 52264105.6 52699111.9 38610072.1 25129515.3 32341903.2 68437294.5 44066564.3 92787230.5 121584628.4 60257108.9 51965511 48992071.1 18303686.2 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14903446.1 13867583.5 16452072.5 20166193.5 14452592.7 17793763.7 17173678.3 14441667.5 15135656.6 18456352.6 21346809.5 15805893.4 14383805.5 18720057.4 10680128.1 13678238.6 16252379.3 20513446.5 25185863.9 19279935.4 11110953.2 15911357.6 14482262.4 22016618.7 19121788.8 20484134.2 19129652.5 13029204.8 13858065 16560235.5 15997335.3 15005771.4 17346634 19179784.1 15601788.3 13381438.2 17753515.9 15327148.5 16424856.5 15939325.7 15155968.1 28215371.4 17191650.8 27824325.5 27258015.8 22220928.5 20733511.4 15709440.9 15941147.8 18993637.9 15797791.4 19825793.1 17777255.9 16744759.7 17807500.8 15654668.7 14703971.6 19753213.3 15157509.3 20150753.7 15528739.9 18041573.1 12648214.6 17794267.8 20266270.9 15099168.2 20581110.8 23276370 23320726.9 16949652.8 20286607.3 17011449.9 16633347.2 12742299.3 15399818.5 13844577.6 19437187 13690857.6 13492740.7 2905828.5 14704884.9 10976861.9 17450858.3 16338091.4 17765501.5 17857967.2 15104200.9 11913786.9 22092929.3 20575256.6 25444115 13155028.7 210.011_38.8 - - - - - 210.011 38.8 4 210.0168_85.6 1318323.6 386784.2 719603.9 606721.5 607693.4 740218.1 687353 814088.2 827783.2 489862.5 5303009.3 1189100.1 646305 588614.9 456679.4 553647 1763546.2 424800.2 865629.6 1945954.7 325445.9 832396.9 414170.5 2506212.2 1364840.3 1805280.8 0 2100331.7 1758318.8 3669659.2 1236688.3 1252621.2 2264737.5 1862152.4 3100432.3 951299.8 2208654.5 1252053.6 2644447.9 1611395.2 1237660.2 2177635.3 1474048.3 1479358.6 1236886 2220977.9 747274.5 627588.4 690833.3 841201.2 0 8130007.5 0 0 0 0 755043.1 573303.9 616255.9 908212.8 1051405.1 2708009 1327776.6 880474.6 1494635.5 1102028.9 1828340.9 699544.2 1927982.6 1218346.2 1460179.4 389608.9 1049871.7 1531290.1 4371747.1 0 1256533.2 0 1042476.4 1090127.9 1553566 935422 979360.1 897368 1220425.7 1721722.3 1691190.5 1220089.9 969977.4 481289.9 1682172 756919.5 704578.9 1134735.8 1212801.4 1179265.4 1244177.3 0 3005905.8 593289 0 7594805.6 1130616.4 1552848.7 2312290.2 861222 1751692.9 1600750 2280351.5 1151183.1 2649840.8 1285176.8 1946959.1 2455136.2 1315516.5 834458.9 640735 847625.8 1094115.3 546377.5 634544.2 725611.8 2126907.2 1922821.8 159224 1406195.7 945924.1 123181 1851496.1 1094661.6 778019.2 1162556.8 814543.8 180319.5 1480107.9 977325.4 1476396.8 66924.4 1189200.6 2374697.6 351888.8 1293008 627097.2 443433.3 1303925.2 1175663.2 0 0 0 0 0 587924.1 923311.7 1182922 1077228.3 875874.5 876879.5 802520.2 540581.1 1195964.4 1392370.6 1258495.3 1047163.4 1464336.8 1473856.7 1865574.5 931979.7 1558275.5 1299392.3 905766.5 949697.3 718182.6 939056.5 9405620 885026.6 1362646.7 1840597.9 1002940.8 1601634.1 2235729.6 2395278.1 1146075.9 1311236.7 829431 0 1150646.9 1362136.7 1157509.8 1042722.8 1005888.8 1028062.2 1949999.9 1053267.7 1166713.7 679873 1036962.8 1838105.8 849900.5 1168365.9 0 5550145 0 0 556681.8 2566726.4 1666725.1 1491767.6 1076242.1 2063748.4 909080.6 1956144.9 2065934 2886895.9 1997019.7 2743592.8 2056688.1 2179881.8 116095.1 1762704.4 637134.9 815518.4 3222161.6 0 0 0 1613630 289204.2 667098.9 1924626.9 2652491.4 468013 458304.3 0 286242.7 347424.9 128022.2 1120364.6 1332137.5 1327656.8 716535.9 1318942.5 101622.3 829985.5 542445 1141901.9 0 937524.4 210.0168_85.6 C00074;C02798;C03287;C03734;C05765;C06329;C16391;C16849;C18851;C18854 Phosphoenolpyruvate;Phosphoenolpyruvic acid;PEP;3-Phosphonopyruvate;L-Glutamyl 5-phosphate;L-Glutamate 5-phosphate;alpha-D-Glutamyl phosphate;L-Glutamyl 1-phosphate;alpha-L-Glutamyl phosphate;2-Chloromaleylacetate;Trinitrotoluene;246-Trinitrotoluene;Hydroxypyruvaldehyde phosphate;23-Dioxopropyl phosphate;Flucarbazone-sodium;Flupropanate M+ACN+H;M+ACN+H;M+H-H2O;M+H-H2O;M+H-H2O;M+NH4;M+H-H2O;M+ACN+H;M+2H;M+ACN+Na Multiple InChIKey=DTBNBXWJWCWCIK-UHFFFAOYSA-N;NA;InChIKey=PJRXVIJAERNUIP-VKHMYHEASA-N;NA;NA;NA;NA;NA;NA;NA 210.0168 85.6 4;4;4;4;4;4;4;4;4;4 210.0512_47.2 0 0 0 0 5385758.7 7871273.7 3438170 8984702 6908814.1 7848413.1 4988278 5743835.7 6886830.5 17852900.7 4091614.6 3802833.2 5453089.9 6738503.4 0 6459233.6 6576864.5 11202008.8 4012793 2600637.8 6537381.4 5260531.8 0 5416613.7 12553201.3 7527062 5957199.5 6712442.4 6685465.5 4935957.7 6423297.5 2416509.4 5903418.4 17113372.4 3796654.3 6809503.9 208183.4 2496071.9 4219802.7 5005693.2 10353594.6 13748784.5 6169412.4 9716506.7 2574926.8 1340014.1 106785.3 3116064.8 0 0 6259111 5782385.2 2770606.1 2553776.8 3925848.5 10111875.7 10594188.6 11999482.8 3381263.9 16833206.5 8294612.2 5098140.8 5999134.4 6746941.4 2886980.3 8306551.4 4951510.4 11359478.1 4074130.1 0 196231.3 0 7964572.2 4957289.2 6102895.6 7671938.1 2970745.7 9725470.4 9097892.3 2643543.3 6625229.2 2492013.3 7493355.4 9839730.3 6654898 6569973.8 7038708.9 543986.1 1761930 4689526.2 3248552.9 9265107.5 12073392.7 5106474.2 706145.9 0 2934562.6 4022634.3 0 5453957.6 4466758.5 4695384.5 4954486 4966528.6 4928667.5 6700740.7 8268691.7 6718075.1 8838300 6117995.1 4161077.9 5746170.9 0 7637761.9 6763503.3 5825992.7 7250221.2 7250046.4 4592862.1 3530127.5 5496087.2 7097826.3 3435776.1 4782908.8 4916504.4 6490488.8 5995886.5 5446711 5324551.8 6502818.8 6227965.3 6839090.9 9225642.4 32373893.3 5587907.4 6193172.6 5157423.6 5111076.3 6618115 6558112.6 4849787.6 7156228.5 0 0 0 786681.9 4592340 111729.4 5262821.7 3515065.6 4399372 5221842.9 3949875.3 3535235.9 4432366.6 7014975.4 5467555.8 3422167.5 4253365.7 13873239.1 3285147.3 5781512 10150143 5550980.3 10614259.7 4779399.2 8758398.1 5001896.8 4458596.2 0 2298640.6 5583226.2 5090500.5 7041713.4 9792075.2 8268118.8 10085266.3 7183045 6629993.1 7578798.1 8887132.9 18285245.9 7217499.5 2697896 7341392.5 723133.1 4604850.4 8417516.5 11198770.5 7452196.9 8121408.4 5036193 3230083.7 0 2616501.2 0 0 0 4266279 5111082.7 4678619.9 6310749.3 6231110.5 3655262.9 5211843.6 7775014.2 2928660.2 5794370 3576693.6 9431229.4 4585547.8 3508047.2 6832302.9 5914199.8 5425240.7 5879435.3 4640356 6115809.8 0 0 6974424.2 4392492 4172625.6 6658979.3 5036950 6375813.6 5468545.5 6652318.7 2011845.8 5236272.8 29090625.6 5741332.6 7938772.1 7528195.2 5847765 4865479.3 5596010 5909047.1 7444350 3922638.2 0 0 2591970.4 210.0512_47.2 C17949 N-Acetyldemethylphosphinothricin;N-Adpt M+H Unique NA 210.0512 47.2 3 210.0623_59.5 3407090.6 1024960.1 1027248.4 896540.9 3766722.8 2602154.2 1907352.9 3035166 1686739.9 3873834.8 1797664.3 2905251.5 3709737.3 2812299.7 2564647.2 2183938.3 2823935.9 3282772.3 2873998.3 2711593.9 2624662.8 3235711.7 1736079.3 1894584.7 1757753.1 1068424.6 698106.2 1613661.9 4143358.8 1208327.6 2762444.7 3345408.3 1232876.9 2915634.8 1975556.4 1607287.6 1974547.9 1276003.3 2595728.2 3035238.6 919417.8 2537510.2 1762334.7 2187854.6 3728961.6 2217242.7 2167704.6 2498043.2 933421.8 902890.5 850449.3 920997.9 1463327.7 1093272.3 3200427.5 3443646.8 2358974.1 2042740.8 3000224 3606810.5 3252894.3 2344964.1 3064875.5 3274294.6 3660422.9 1408047.8 1716955.1 2119244.6 2954074.9 3406311.8 2249525.1 1805279.5 2155576.7 1241482.9 1134912.1 1012523.7 2451139.5 2510587 2887157.3 1931879.7 2876682.9 1997661.6 3404445.2 935775.4 2705900 1204068.3 2190096.4 3240154.1 2912307.3 2356329.8 805351.6 1958748.8 1963901.9 1343168.9 932398.8 2995102.7 2110664.5 859968 598518.9 785645.3 587840.8 429657.2 1628997.3 1788664.5 2945026.4 1713297.5 2284555.9 1959697.1 2028159.5 3333165.9 3761772.9 1196613.9 3412210.3 3051243.8 2272353.2 3740641.3 2046081.6 3323273.5 2332252.1 2299880.6 3031545.6 2977480.2 2986241.5 423548.7 1327803.8 1612911.1 2198133.5 2698225.5 2740949.1 2877082.2 1766260.2 1878451.5 2009837.9 1563803.7 1959039.5 2444809.1 2383806.3 944672.4 2382068.7 1494313.6 2984354.5 3070204.8 3251664.5 1922818.3 2421523.6 1894332 666684.8 799144.1 1071429.1 2588255.3 257126.3 1721476 3484552.8 1601066 806714.6 1593318.9 1073598.7 3539218.3 3349620.4 1399874.9 2358938.6 2751699.6 2234614.1 1813113.9 1112751.2 3168857.1 1281331.4 1478262 719827.2 1598369.8 1706624.3 2103353.7 1813872.7 2256544.6 1587307.2 3436788 2866909.6 2399394.5 3061326.4 3151269.4 983112.7 3158725.4 1615079.3 2149283 2853846.2 2438644.9 2304054.2 2342093.9 3431284.8 817555.9 2621506.7 2343384.4 4363540 2897368.4 2864237.7 3548627.7 735203.8 2364899.7 1837261.7 2362196.6 1590485.7 899505.1 3344145.7 2727878 1443351 3310561.9 1910090.9 2061853.2 1818951.8 1730959.9 1742332.3 1510758.8 2614303.1 1736456.4 1855959.1 2014907 2681299.7 3963075.4 2526590.9 1841473 2907057.1 2416341.5 1241403.7 955737.4 2575805.1 3078617.7 2152539.9 1865924.8 2073216.2 2739458.6 5497844.4 2577918.3 2317222 2135627.7 0 1622453.4 2404120.4 2769404.9 1181435.6 1621022 1302058.4 1837011.8 2694222 775027.5 4876766.6 1266028.4 1081252.6 210.0623_59.5 C00366 Urate;Uric acid M+ACN+H Unique InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-N 210.0623 59.5 1 210.0724_99.1 1939509.3 1840035 2006878.2 1023746.1 524853.9 1273787.1 1017652.6 799833.2 885637 621282.8 1283375.8 667677.2 182949.7 914769.5 1014857.9 772503.6 532379.9 590522 572691.6 781165.8 977936.9 789724.1 414234.3 769111.1 491592 2155997.1 1698455.2 717458.2 864555.4 704795.3 483491.1 414736.2 873492.7 698012.6 1236872.4 654743.7 835190.2 798631.6 1055218.6 624839.2 980791 730513.7 917216.7 777913.8 629734.8 744746.8 601937.1 789999.1 1332508.1 1586376.9 2423150.1 2578826.6 2733235.8 2225846.4 715927.4 590127.2 717911.3 1062875.9 711571 874958.3 1039967.8 975291.8 689190.8 970830 1108863.7 1002683.9 695258.8 655971.4 884338.4 926681.3 472615.2 800116.8 561810.8 907426.6 2085177.3 710067.3 541977.8 985149.4 756582.7 1016237.6 841576.6 802743.7 819686 911186.6 631939 722073.8 765415.9 613335.1 957127 673878.8 662695.4 793306.7 529562.2 600330.1 742905.8 1200354.4 659643.7 1223904 1425134.5 1695348.3 2634468.6 1849990.6 1478200.4 691956.9 640924 1736361.5 954460.7 668897.5 577711.6 773615.4 643820.9 1136607.1 887927.5 487819.3 781936.2 588964.5 627295.7 505235.2 955083.4 912554.3 538777.4 764145.7 803106.7 1565755.3 702097.1 552398.6 907883 973633.3 540716.6 964784 1040664.1 533634.8 750448.5 1166439.6 991555.3 458657.1 658218.6 707118.5 881629.9 813719.3 702853.1 938789.4 1129905.7 627886.2 751532.8 919860.8 1837758.3 2590750.5 0 698146.8 1256172 0 0 397430.6 597586.3 396986.6 686559.5 917747.9 871941.1 739747.2 0 0 0 0 709984 947333.8 566303 844444.1 1148665.9 832435.3 979122.7 685235.3 761869 3396032.4 0 0 688135.1 911264.1 738515.6 860451.5 1095243.1 777896.4 713541.7 961086.8 1147803.8 0 1246932.6 0 854580.3 590379.5 931473.7 656436.4 880138.8 1278245.7 0 795391.9 0 593838.1 1939867.4 0 1262731.8 0 347284 0 1271605 633587.1 980043.7 1060618.2 0 808791.1 559266.1 814989.4 234880.3 997380.6 906459.2 890767.2 834572.7 0 533507.9 627404.4 1104779.7 1047824.5 1872105.8 1267361.1 1514875 1191754.5 2413903 0 522584.5 577075.6 0 892972.4 0 493189.8 295809.3 666911.3 1080589.3 1043741.7 0 904970.7 360498.6 852443 1120697.7 1188791.5 0 1577004 645011.9 210.0724_99.1 C03682;C05548;C07334;C10305;C11842;C12988;C16978;C16989;C17778;C17809 6-Acetamido-3-oxohexanoate;6-Acetamido-2-oxohexanoate;2-Oxo-6-acetamidocaproate;Oxacillin;Barbaloin;Aloin;Aloin A;N-(3-(S)-Hydroxybutyryl)homoserine lactone;N2-Acetyl-L-aminoadipate semialdehyde;Isoliquiritin;Liquiritin;Liquiritigenin-4-beta-glucoside;Isobarbaloin;Aloin B;Polygonimitin B M+Na;M+Na;M+H+NH4;M+2H;M+Na;M+Na;M+2H;M+2H;M+2H;M+2H Multiple NA;InChIKey=NGCXIFFZXAZRAF-UHFFFAOYSA-N;InChIKey=UWYHMGVUTGAWSP-JKIFEVAISA-N;NA;NA;NA;InChIKey=YNWXJFQOCHMPCK-FPYGCLRLNA-N;InChIKey=DEMKZLAVQYISIA-UHFFFAOYNA-N;NA;NA 210.0724 99.1 4;4;4;4;4;4;4;4;4;4 210.0784_59.9 838011.5 0 0 0 997223.2 896283.5 1389218.3 579317.4 0 373455.4 1799994 617114.6 919278 2974147.3 2797868.9 557294.8 903611.2 2413792.1 1992917.8 1955507.4 220138.5 2612390.2 1839205 301671.6 1769417.7 0 0 0 1545863.2 1396575.3 1227963.4 2642629.8 994468.4 503854.8 1452687.4 905169.1 383132.8 438789.5 414064.1 721236.1 443868.6 1267091 239426.5 1674684.2 1905180.3 0 1505270.7 1611137.3 0 0 0 0 0 0 1455003.4 1062707.3 288823.5 1564786.1 1542379.6 700635.8 0 734910.8 0 0 0 1426696.3 0 0 3185064.3 1026277.5 486485.8 781345.3 1946620.4 1698615.4 0 0 1255113.8 676896.1 1297145.3 720225.4 2001574.8 444648 2372022.3 0 538210.9 951577.1 772747.6 0 574317.8 73263 1299801.3 1821771.3 1468455.2 1695144.9 1262610.5 385759.5 2480440.5 0 0 0 0 0 0 0 717143.5 0 1774879.8 1097674.5 2564405.5 1070173.4 691907 748296.8 2034444.6 1670494.6 2272785.3 1372274.7 0 3614214.3 391192.7 1279402.7 733458 945020.2 881042 0 845568.2 922379 0 411932.9 865505.8 1355731.2 495928.8 696687.4 702674 1175945.1 710058.7 3082706.7 903817.5 1127361.7 1114477.6 699681.2 902500.8 607378.4 805944.6 700166.3 661543.2 2501376.6 0 2587697.7 0 0 0 0 0 3534131.4 976135.7 0 1886743.1 0 1287383.2 881321.3 1987132 538655.7 2217932.3 621039.8 653847.8 550104.1 1397820.6 1373040.1 3544570.8 845488.6 1139914.4 2145260.9 2196716.1 0 0 1268632.8 730337.9 1512388.3 0 541886.2 829028.7 0 665845.2 836022 858190.1 465659.1 0 1866614.9 0 777583 0 2476134.3 940919.7 0 1646854.7 0 0 0 0 0 0 0 916532.6 0 0 0 0 0 0 825578.1 0 0 1641271.3 1255740.5 0 1376372.6 0 0 1192896.5 0 1946523.9 838840.5 0 0 435520.3 884133.4 0 496143.9 675209.9 0 0 0 441792 657326.5 0 2516164.6 576543 940356.7 3120699.3 1952148.1 2328906.2 928968.5 795750 0 0 0 1065681.1 210.0784_59.9 C00826;C15389;C17193;C17867;C19897 L-Arogenate;L-Arogenic acid;Pretyrosine;44-Stilbenedicarboxamidine dihydrochloride;Stilbamidine dihydrochloride;Heterocladol;Cyclomorusin;Debromohymenialdisine;(Z)-Debromohymenialdisine;DBH M+H-H2O;M+2ACN+2H;M+2ACN+2H;M+2H;M+H-2H2O Multiple NA;NA;NA;InChIKey=GDQXJMLXEYSICD-UHFFFAOYNA-N;NA 210.0784 59.9 4;4;4;4;4 210.0829_99.6 10634363.5 6746913.4 8886491.5 7587623.9 9301699.9 3467558.5 3661477.5 3499916.2 3677693 3488359.7 3711700.3 3929931.2 4139840.1 3175790.2 4294684.6 3039856.9 3821464.8 3956290 2947061.6 4640018.3 4084497.5 3691839.8 3440609.4 4102334.4 3461386.9 4515390.6 4767686.8 3402263.5 4828577.3 3190645.1 3604448.7 3186092.3 3030120.5 3652100.1 4840864.8 3168647.4 3238906.7 3673807.3 3460542.1 3758239.7 5415809.2 3011116.1 3677006.9 7609475.9 8707866.5 8527049.2 10767768.3 7886840.5 3589824.7 3394288.9 19280091.2 17963444.3 11558428.3 11312473.2 4033723.1 3693375 4335480.7 4918936.1 4087173 4605362.6 5224795 4400847.6 6169449 4358848.1 5782369.6 6564342.5 4434919.1 4464700.6 6512835.5 7456673.3 2581456.9 3056448.5 4797760.3 5361374.3 8171815.3 11555484 4855202.5 7355976.7 5379511.3 5674592.2 4536773.1 8937711.9 10075859.8 4730178.4 3723096.5 4181796.5 3624360.6 4444498.2 4115405.5 2874647.9 3470774.3 3100174.5 2437904.9 2936879.6 4693042.6 4995766 3989648.7 5510987.3 5215349.8 11710134.6 13557774.6 5620685.1 3608127.4 1944777.1 5223642.9 5048336.5 6239246.9 4794697.7 4186226.5 7497241.9 8127990.7 7703056.7 6711246.7 6505830.2 6857290.3 4997663.2 3347107.5 2168633.1 3150651 2536106.4 3563578.8 3518618.6 2689305.7 5222640.5 3978433.7 3876062 11316339.7 4181086.9 2946966.7 4919500.7 2450353.6 2875059.2 4509120.9 3215116.4 2408946.1 1066761.6 1994653.6 0 1976248.9 6633330.4 4594989.1 2141058.3 3729422.5 2399982.4 4736287.7 7182549.8 9678913.7 12029085.2 10417012.4 2899476.5 11118547.6 0 1233769.1 264101.5 5719435.3 303966.3 2142288.7 4522390.6 3625285.2 4598224.8 3602778.6 5689680.8 3759545 3603525.4 1469185.8 7022353.4 4419807.3 4814476.3 2563958.8 5226413.6 5688469.2 5425757.7 3688728.2 10913099 697340.1 3912269.5 6197957.3 5732140.3 4899576.8 9580053.6 6452524.1 5619421.2 2889123.7 6142444.8 5799944 5561444.1 5780973.1 4316097.9 10380151.6 5475963.4 5137285.8 6906196.8 6244006.6 4768618.1 2293027.5 5036786.4 8865789.7 4940535.4 12429574.4 13703163 6182090 6924939.5 6045393.5 2027698.5 7418567.1 7794580.5 5382663 5853269.5 6649086 5379125.6 7429513 6640417.3 1756754.2 7066525.1 6664744 8430840 5649529.6 5626990.4 3546889.6 5107116.6 5557898.7 5891262.6 11176514.9 11797365.1 7668518.3 6811062.3 4486282 5808670.6 2917899.4 5135324.1 4476185.2 3155558 2287287.1 3223712.2 6662264.3 2521837.7 2822327 4782393.9 3437286.3 2066248.3 1756511.5 71392.9 2688847.9 1247989.1 1453310.1 5014452.1 3181238.7 210.0829_99.6 C12198;C15348;C20234 6-(2-Hydroxyethyl)-56-dihydrosanguinarine;6-(Allylthio)purine;5-Guanidino-3-methyl-2-oxopentanoate;5-Carbamimidamido-3-methyl-2-oxopentanoate M+ACN+2H;M+NH4;M+Na Multiple NA;NA;NA 210.0829 99.6 4;4;4 210.0892_18.5 4490291.2 62587.1 2466774.5 3852638.9 3640773.2 3135257.7 2394467.6 2900537.2 1421074.6 138587.9 1047215.9 1683941 4015509.1 2729105.3 1433810.3 522523.3 1952774.5 1335117.6 1761806.6 2332753.5 2267296.6 1843545.6 1233224.6 2705832.2 1885522.7 1286883.2 1169697.4 1329855.4 450692.7 1117942.1 1600113.9 982965.3 1792923 2154153.8 0 1839140.2 1394997.8 808307.4 772640.1 547584.5 1225408.4 585459.7 407351.3 910182.3 0 182474.4 799741.2 655825.6 95931.4 0 0 1628117.9 1335554.7 1310285.4 1114829.6 2407125.7 2547643.4 1222802.1 1689494.9 575250.9 1029710.6 1471840.8 916754.2 1551934.6 2682467.2 557047.7 1175825 1845965.1 3722351.9 549896.4 887002.1 918911.3 1762092.4 468570.9 7418210.2 762621.1 495537.9 1033020.3 1031108.3 786471.5 408757.9 377806.9 412305.5 375244.7 384414 1352847 403609.3 1079298.8 381029.8 948196.7 942191.2 856768.9 498372.4 339325.9 298504.5 1472801.1 323466.2 407271.3 448725.9 541899.4 1108224.5 954136 1908747.3 1749109.6 736248 774207.4 767950.1 795654.6 804769.9 800426.8 771156.5 771439.2 760441.1 796737 766656.3 918653.7 1748514.6 4057175.3 775776.6 777143.3 751068.4 744762.9 735387.2 801174.2 766537.5 707118.4 868086.5 730268.6 734777.4 727593.1 720335.7 730860.3 734836.1 1764139.7 725466.2 705251.9 715439.7 879229.5 690738.9 707189.5 693527.8 688965.1 696083.6 696610.5 717957.3 694697.4 755976.7 729833.9 8900219.6 8555874.3 987687.7 1442193.8 873762.1 907119.3 898963.1 876261.9 852138.9 2862456.5 899494 862549.6 872251.3 847348.5 867652.6 811923 854257.5 871711.3 845643.8 879356.9 832753.1 833240.8 827321.6 819758 807950.7 835629.2 798627.4 1342985.6 771620.4 786340.5 808603.1 781655.4 785380.1 782323.1 766705.4 785392.9 776190.7 780544.6 775608 783879.2 749573.8 761570.5 783422.7 773711.2 762608.9 755571.2 756640.7 751873.5 0 1090969.7 776726.1 0 1162262 0 0 0 1006165.2 0 985685 1004994.4 968196.7 977082.7 0 1029635.2 997754.6 0 1000911.2 0 0 0 0 989632.7 1006244.9 949519.4 0 0 0 984048.6 945921.9 961313.9 983491.2 952958.3 0 0 1009669.8 976376.7 1816508 0 951027.1 918931.8 0 967186 948642.2 960613.2 984259.9 0 0 0 1008120.7 210.0892_18.5 C16420 4-Acetamido-2-amino-6-nitrotoluene M+H Unique NA 210.0892 18.5 3 210.0968_44.4 5251214.6 5394790.1 3423990.8 4697159.2 9546753 10646555.6 8238502.2 8307238.1 7230667.2 9212939 5619115.8 5570747.9 7497460.2 7129446.2 10841917.4 6252937.4 11002643.6 12196376.8 9889079.8 6524079.5 5883242 8279022.5 6867344.2 6376512.9 8329555.1 4173715.5 3747199.2 8131068.6 10036511.3 4542474.4 12390335.8 8141098.2 11528038.2 6513808.2 9359592.3 11680975.6 6436995.5 9792634.4 9875417.5 9131561.1 8713257.1 5857577.5 8602266.1 6904671.8 11021818.1 12052998.1 7688631.8 8284705.5 3980537.6 2964716.9 4939620.7 5343322.5 5080006.2 5274773.4 6761785.1 7192420.3 5576258.8 7072120.6 8801728.8 7132714.2 12501384.8 10551700.3 5880315.6 7096357.3 13173560.8 10733082.3 9557046.8 10076027.6 9701791.8 9353027.3 9395085.1 7004116.4 5658800.3 5900378.6 4668287.3 4795875.4 7175967.2 6510899.4 10572557.9 5639601.1 5445674.5 6473347.3 13808094.6 6258805.8 7977319.6 8514189.7 6956962.4 11987098 7571997.5 6860346.6 12754679.8 5523481.3 9680703 5331391.5 6519500.7 9847314.8 5972311 5316326.9 4611418.3 5741026.4 6601865.4 5747349.4 5965955.4 7744230 6441146.4 7067645.1 8156757.5 8447403.5 6459747.4 9581967.8 8639798.6 6462698 8418699.7 6591981.3 6146459.1 8309963.2 7692248.7 18802638.3 9069606 6679885.1 8825500.9 19426329.3 7638442.7 5946126.6 6629272.7 6096606.7 5622156 7725681.3 6689606.6 9498222.1 8369071.8 8520479.2 9902809.5 7118492.2 7403183 10165749.8 7690902.7 2857144.4 7258146 7720541.9 8862773.9 8604837.6 8117510.6 8742215.5 9055907.1 7209545.1 6202096.7 6411305.1 6629529 5133010.6 5359317.4 3307081.8 7078834.9 5619078.6 6784315.5 6733524.4 6408723.9 12419887 9495482.6 9349113.6 8688691.5 9669144.4 8991724 6904799.1 10684569.7 9160178 6493100 6477925.1 5718013.9 6930732.8 6880140.5 6064861.3 9296202.6 6113579.1 3143706.8 7399935.7 10178941 11418875.7 8073907 10823926.1 6520823.8 9328453.7 9059572.9 4730911.7 11397463.3 6193505 10598971.6 5117638.7 9874592.2 5807450.1 9697611 5517209.9 9564405.3 14317524.2 8252125.7 9897003.6 5452388.2 2951584.6 9489298.4 5203502.2 5083718.2 4749197.7 6301077.5 6610234.4 9405463.1 7829646.6 12297664.6 12426207.2 9359183 6762245.6 10219412.1 10237122.8 7627899.1 8727592.8 11461906 6145376.1 7772661 13696495.6 7845511.3 8294437.5 5868920.9 11798303.2 5127629.7 5142977.5 6319840.2 7543178.9 8060471.9 11533927.7 6430725.4 6996645.1 12860108.1 6557199 8182559.3 5547731.7 1625195.5 9479826.6 7980050.7 8298988.7 7898567.7 9965735.2 9689453.3 8180567.4 6455094.3 4509604 4382764.6 5185253.8 6518486 210.0968_44.4 C01718 Kynurenine;3-Anthraniloylalanine M_[+2] Unique NA 210.0968 44.4 1 210.1068_104.9 1350719.5 0 0 638735.1 984952.5 2367008.9 492265.7 1535586.3 831213.3 534913.3 863398.7 949244.3 741604.8 805139.2 627429.5 639527.5 874379.5 717751.3 678037.5 1179207.2 788584.6 777218.4 1031071.2 966100.4 618171.4 1528778.1 1124300.3 766638 973913.5 998495 784482.9 798761.7 856242.1 924212.3 937964 543940.1 1163267.7 756486.8 897461.6 1074243.3 960992.8 763116.6 938560 1346386.8 1073317.9 1197175.5 1121954 1107043.5 1109094.8 812576 1516010.8 776625.3 630997.3 2197798.8 937500.9 906229.9 523243.8 1013824.4 757299.7 849409 991531.1 991776.6 1115073.3 741002.7 836104.2 1010818.7 1040629.5 1431240.5 1111486.4 854102.1 793758.8 1162370.5 1084992.9 1137074.4 344874.5 826686.9 752345.7 1104820.6 893486.7 1004704.1 813122.4 1225759.9 1038949.4 931362.2 726078 928375.5 1309152.5 1388112.1 962586.1 1162463.9 1139502.9 1356368.7 1289827.3 645719.2 1224199.1 821004.3 751201.1 1334446.4 470318.3 1775236.5 1424261.9 1426148.7 1197894.9 1032850.3 812280.3 601889.9 634364.9 964904.3 778404.7 1024392.7 1020359.7 1194786.7 957941.6 1136681.3 1359442.2 521576 649998.5 530079.2 1354106.9 1451855.3 683413.7 981082.9 946587.9 720903 816077.7 1024879.2 861501.3 803997.5 942598.4 907544.3 1186751.4 1016796.5 1186682.4 925108.1 972426.5 1035778.2 818447 1736396.4 1071761.9 1299081.7 643730.9 1118407.9 1236837.1 852420.4 780279 835683.6 1705101.2 1803645.6 768984.2 1456938.9 1998148.5 1142918.5 676899 1308968.9 907860.4 998889.3 764623.1 735487.8 1227484.8 1030931.5 520632 1027923.8 951218.6 1021980.5 876634.7 1014797.5 968426.3 819751.1 1024045 886886.9 916326 1159246.4 809653 2620929.6 809157.1 762774.7 945052 936313.9 1290515 1000339.4 954976.2 1098737.5 1125659.5 1149047.2 957247.3 1020353.4 1129391.6 1154738.3 780502.2 1110555.1 1019137.8 1031023.9 1230778.8 1030402.5 1140976.2 1012596.1 799039.5 578269.8 1439334.5 1395561.6 971321.4 687830.9 875326.2 870640.5 953778.3 1525490.2 797878.3 1353501.3 807960 1211232.9 998612.5 1312867 1073858.2 1005223.4 779623.5 1550366.2 614112.8 794169.5 907089.1 593270.7 701036.3 1628374.6 1294120.7 1245822.9 1408746.4 912736.1 1205997 858442.5 635578.4 1037302.2 1395386.2 815714.3 1025015.6 1358618.6 839487.7 1018221.7 1126594.3 933614.9 1284091.3 929262 1286858.4 678245.7 599454 385944.8 246535.2 1151243.5 863428.8 210.1068_104.9 C07663;C17820;C17852 Moxifloxacin;Gomisin H;Biondinin E M+H+NH4;M+2H;M+2H Multiple InChIKey=FABPRXSRWADJSP-MEDUHNTESA-N;NA;NA 210.1068 104.9 4;4;4 210.4549_118.2 0 0 5833600.1 4356372.5 2383875.4 2801112.9 2031319.4 3220170.8 2812824.8 2718019.3 3025785.2 1502575.3 2518995.6 3040220.6 2474926 2525586.9 2017874.1 2243957.4 3518677 2394232.9 1902618.8 2592738.8 1706682.4 2408512.2 2472508 4938141 4860119.4 3201887.8 1854776.3 2129867.9 2745114.7 1998151.6 4283876.9 2393630.6 2748327.4 3229229.9 2423877.5 1443020.3 3036410.2 2418722.6 2786666.1 2827332.2 2346035.3 2935537 3011239.7 2705608.1 1796042.8 3178840.7 5977937.5 4425401.8 6695234.5 6504056.2 0 0 2416476.4 2837285.4 3808036.8 3386694 1695405.4 1740463.5 2324530.1 2026279.7 2070706.4 1769394.5 2981996.5 3286485.6 2725800.1 2475684 3489501.6 1932879.2 2854764.2 1931469.1 2759701.5 4105588.1 5320363.5 0 2215600 2917607.9 1945839.4 2097076.8 2393698.8 2229461.5 2075978.6 2569296.5 3707068.5 3525724.7 2282039.4 2660058.9 3343746.5 3148141.3 2734414.4 3303121.6 2868468.3 3158399.2 2816921.7 1820005.9 2309515.6 5499987.7 5479900.2 0 3499470.8 2338456.9 6295651.5 2699659.6 2922151.5 2387886.6 3600963.9 1433666.3 3154567.1 3434294 2676540.7 2083240.8 1413823.3 1993162.6 1849120 3503247.9 3760183.3 2634981 1948557.6 3096137.3 2886819.6 2438811.1 1930807.6 6369491.8 3176555.5 1993266.3 1731696.2 1247343.3 2414064.1 2939782.4 2411287 2152318.5 2589607.2 3035643.1 2680629.2 4202622.8 2552777.1 0 2303559.1 2462072.3 2832184.7 2467493.9 5200782.9 2453982.8 2841555.1 2418784.2 4839205.6 4870405.4 0 3356644.2 2723617.2 2925452.6 2777863.9 3222483.7 2714876.2 2560222.1 2976419.6 2700970.4 2269223.3 2620009.1 2722700.7 2753673.1 2985815.6 2886872 2446191.3 2325314.6 2348613.8 2862347.2 2200263.1 2283957.2 2708369.8 2407748.7 3243355.7 2859345.7 3378084.1 3182189.3 2591817.3 2766270.4 2426235 3228551.9 3622832.5 3300361.7 2755314.5 2532928.6 3051523.6 2935327.6 2788238.2 2988195.5 2688723.7 2573306.3 2358448 3615128 2277020.6 5151027.6 3992596.5 2882021.3 3254039.6 3787167.8 10819571 0 6891168.3 5870516.2 2734389.2 2079070.8 2039605.7 3828693.8 2240008.1 1198377.4 2737054.5 2139002.4 2821835.4 2302602.7 2406787.6 2456300.1 2218416.7 2452759.7 2579611.2 1488476.5 2814992.3 1939937.8 2583308 2596486.2 3964924.6 3357069.3 2655989.7 3872395.8 2384934.2 3360585.7 4472044.7 3698017.2 3441736.6 2975642.5 3009981.4 2397037.3 0 3028718.2 2788977.7 2292173.2 2486845.5 2120813.8 2102486.1 2776529.7 2237158.5 5189295.8 3839000.4 5958370 1766810.5 210.4549_118.2 C13718;C18124 Dieldrin;Endrin M+ACN+2H;M+ACN+2H Multiple NA;NA 210.4549 118.2 4;4 210.5822_99.3 12146968.3 8259177.1 9355546.7 8357310.8 10422074.5 3821820.1 4497200.5 3910166.7 4138603.7 3824641.4 4105209 4045469 4754958.8 3526971.7 4604817.1 3376764.4 4269416.3 4257123.8 3218104.6 4780255.5 4319916 3928269 3720811.1 4370760.6 4103283.4 5277862.6 5006138.3 4098971.1 5753643.6 3615492.4 4097114.8 3692769.2 3175541.1 3906136.7 4831981.6 3232261.1 3703917.5 4379530.7 3510782.1 4175645.4 6045809.2 3132813.4 4416230.8 8306278.6 8698555.6 9156458.9 11440934.3 8505495 4125969.2 4029979.9 22273003.1 19527062 14358798.3 12527139 4101110.4 3888077.9 4460573.8 4891844.1 4394730 4635272.6 5478454 4838220.6 6640780.1 4547656.3 6220848.5 6767355.2 4652167.2 4698281.9 6591402.4 7501109.5 3056769.5 3577342.9 4892280.2 5678774.3 11946018.7 12635411 4665766.4 8152323.9 5785331.1 5872257.6 5146993.2 9846760.7 10526544.6 5047717.3 3975566.6 4447047.4 3912369.4 4727964.4 4545841 2883524.8 3964376.2 3358820.7 2577680.5 3127992.7 5008982.4 5250984.1 4476766.6 5910349.2 5982557.2 11888858.7 12294900.3 5926417.2 5385981.7 2884703.6 5496752.8 4611847.7 6124404.5 4941747 4801722.4 7282387.3 6857247.6 7547710.2 6709251.3 6199593.3 6603778.2 4945603.4 3904685 3238184.6 3709100.7 3305564.1 3868209.4 4314495.3 3328302.9 5262527.8 4874205.3 4091128.4 10740958.6 4788423.4 3521600.6 4625157.9 2891245.4 3386484.5 4913240.7 4854486.9 3176571.6 1931032.9 2833473.5 0 2655616.9 7237603.7 4742375.4 2966339.5 4981799.3 3387413.3 4645138.1 6691403.2 12981383.8 11815359.2 21101856 11816088.5 13048582.6 0 1250084.5 1424057.5 5427145.4 0 2337238.5 4110355.5 3844045.7 5092743.7 3910431.7 6470299.5 3557069.7 3286884.5 1932245.2 8430183.6 4439400 5184392 3149098 4937165.4 6797561 6007661.3 4238576.4 12238580.4 286197.2 4600742.4 7133494.3 5744414.6 4750440.5 10015544.3 7570699.3 6399958.5 3157755.3 6506287.2 6009958.7 5959449.3 6319262.5 4322975.4 10787496.3 5463414.4 5402244.1 7078209.7 7258515.1 5086977.2 3136198.9 4094100.5 8849529.1 5582134.8 12363106.8 17170967.1 7504293.3 6996496.6 6322614.1 2320928.5 7262111.8 7313043.8 5497693.2 6524529.4 6335999.2 6522192.9 8549987.1 6325642.3 1189157.6 7671700.2 7377907.2 7658817.9 7019240.5 6608380.2 3994326 5634720.1 6865415.5 6482962.9 11698399.2 12559708.9 8712302.4 6932766.9 5023751.1 6244362.6 4174421.9 5982730.7 3951658.4 2564808.9 2869794.7 3931761.7 0 2526095.4 3530490.4 5565166.1 2985450.9 2671176.7 2301814.6 785594.6 3139584.9 2191258.9 2024247.5 6047897.6 2940020.8 210.5822_99.3 C09343;C12311;C14180;C20333 Atheroline;Saphenamycin;S-(Hydroxymethyl)glutathione;N2-Citryl-N6-acetyl-N6-hydroxy-L-lysine;N2-Citryl-N6-acetyl-N6-hydroxylysine M+2ACN+2H;M+H+NH4;M+2ACN+2H;M+ACN+2H Multiple NA;NA;InChIKey=PIUSLWSYOYFRFR-BQBZGAKWSA-N;NA 210.5822 99.3 4;4;4;4 210.8821_50.6 0 3087798.2 3094763.7 3102923.4 0 938991.3 1147899.5 0 0 0 836073.9 1415046.2 0 206097.2 727064.9 1106127.8 527167.7 474053 694137.2 721191.5 625264.3 2169599 0 921642.7 1476156.3 2360658.2 3189071.2 2261816.7 620604.4 0 374040.5 0 1290845.6 726528.2 0 979826.1 938780.4 1101889.9 1168634 0 574359.8 811648 503589.7 658539.6 0 477199.6 579209 627688.4 2600945.1 2626249.6 2748665 1619679 1212563.8 2549839.1 0 956504.2 984151.1 0 434174.4 485858.8 0 1065154.2 1339982.8 1770551 865621.2 0 0 800325.9 1789878.9 0 0 0 0 1102446.6 1919704.5 1715656.3 0 0 453949.2 597749 1145618.9 0 0 1096317.2 4193270.9 121605.1 723356.7 722122.6 0 1227026.1 0 604390.1 1417305.1 731140.4 626134.6 0 570224.5 2973127.6 2065084.3 1804024.6 2158476.8 1958837 1152196.6 595995.2 1074981.4 792696.6 0 759861.8 1010045.8 0 0 0 980237 0 0 0 0 3450627.7 712919.4 0 0 0 0 2008795.6 0 0 0 0 1105770.3 0 476069.8 1416905.4 0 0 570219.1 348154.3 347031.5 0 695658.4 1090057.4 0 2108011 0 0 0 0 0 1358746.3 3570986.9 2113346.5 1497608.1 1512824.1 1135389 905392.2 0 854721.5 922820 855240.1 1186917 0 876307.1 0 1021643.5 1040828.8 0 0 5891451.7 0 0 0 3247570.9 866591.1 1016652.9 1562372 1670195.6 916839.8 964562.5 0 627685.7 881792.8 0 0 1052206.2 0 0 857896.4 0 838006.8 0 1064632.4 0 642392.2 999886.6 0 0 0 0 0 1468767.2 1916179.6 2118133.8 2313780.8 0 0 323580.9 0 0 0 941315.2 591383.3 870454.8 0 0 275508.7 647589.2 0 0 0 1009294.5 2793630.1 327345.7 686721.3 2414158.8 2202075.8 0 0 0 0 897352 0 40039.3 0 619375 0 0 0 719165.6 0 570328.6 0 0 0 1543730.3 2047990.3 2068535 1991460.1 0 210.8821_50.6 C08382 Lenthionine;12356-Pentathiepane M+Na Unique InChIKey=DZKOKXZNCDGVRY-UHFFFAOYSA-N 210.8821 50.6 4 210.888_55.7 23514030.6 18301734 19222137.4 15830189.5 20358860.7 22439421.3 22483141.3 22245255.3 24089896.2 23238458.7 20534352.5 19938476.6 20562995.6 21481438.4 20598363.3 22044443.6 20897331.4 23573919 21748303.1 20876101.5 21288452.9 22446093.8 23560162.7 22219156.8 25388775 16624180 16618299.7 18884543.5 22792151.6 23843894 20922654.7 22434403.8 20448960.7 21263590.1 24138422 19910997.2 20451552.9 22119130.4 20805071.6 21180651.4 22747265 22582063.1 21767443.4 21522685 22325543.6 23600839.4 21464086.4 20911176 15926758.2 17709341.7 14864022.4 18588095.8 23570239.9 20469691.5 21157613 21405129.3 21518871.4 20189688.6 22913181.1 21811606.9 23641667.2 22369106 22477808 20768785.5 21844878.9 23757255.3 22495988.8 23352473.8 23710766.1 23037045.4 20467912 20360613.6 19829500.1 22536632.8 20200338.9 20000939.8 20911014.1 22616144.7 20561748.2 22139287.3 21345353.8 24099538.6 29387719.1 22391110.3 21308309.3 20615669.3 19745350.1 21646117.9 21132509.9 19315589.4 24156077.3 19792042.9 17272824.9 23276581.6 20505973.1 20491880.7 19622564.9 16308307.3 15660709.3 16529683.1 16357850.1 18848603.9 16966776.5 21526514.5 20520364.3 20357815.7 21591969.6 20008362.9 21036043.7 22598179.2 23151259.1 21939077.3 21382552.4 20292653.6 23195480.6 20191594.4 21146773.1 20046282.4 20635461.3 21168198.7 21071390.6 21832915.5 21656143 18355629.8 21992283 20289537.7 34156096.4 21495303.9 21003968.5 20425335.4 20678824.8 20876760.8 21933957.7 20833793.6 20524158.6 21034924.3 21262403.8 0 20870226.2 22886860 21746682.3 21398314.3 21581413 20836029.6 21861687.4 24457742.5 21103385.8 21045395.4 20664709.2 17148830.2 21549221.8 11986179.9 21113784.5 20876524.3 20105724.3 22590499.1 20818216 19767303.5 18684828.3 22794960.4 21017703.6 21433789.1 22147813.7 20461033.3 23074920.2 26024430.3 21986543.1 20640403.6 21939296.6 22305060.7 22595333.3 21827083.7 21795479.4 20108069.9 13615030.3 21846172.7 21867041.5 23027783.3 21466379.9 21841268.9 21707218.6 21038001.3 20906003.8 22256565.3 20014895.1 20551382.8 22845418.5 20559708.1 23756301.5 21091470.4 21197244.5 21704286 19337839.1 20903839.4 22190386.7 22485497.4 20384800.8 23361838.3 16784328.5 16190617.5 16963031.6 17790655.1 22031786.5 25384742.1 22620180.2 21750184.9 24093494.4 23035688.7 22531981.1 21007843.3 22606652.2 23943438.8 23660345.3 22657590.6 21795269.2 22958608.6 22200319.3 21076122.3 20767402.3 22389121.1 22710584.5 23091219.2 17381996.7 17851177.7 21593152.6 24255709.4 23536181.1 22287796.3 20311517.9 21475465.6 21132085.2 18085665.1 21002149.4 21089609.8 0 20358998.9 20511496.2 22323085.2 20968363.8 21797169.5 21339676 22150062.2 20538926.4 17923042.4 16801982.9 14997700.4 20455679.2 210.888_55.7 C07165 Triclofos M+H-H2O Unique NA 210.888 55.7 4 210.9052_67.1 15152907.9 11975006.4 17816314.5 2626636.9 1960374.5 8690696.8 8767597.7 7609180 16833784.9 8604256.6 7962996.2 598017.4 892773.1 348636.3 820406.4 1415694.6 566289.2 8164574.7 8182266.2 8313876.9 105249.5 471481.9 331358 1328236.6 7740064.9 6763893.6 0 806349.2 577050 17773571.4 1372870 17946450.7 508458.1 1594162.6 53897.6 102009 1029015.1 769085.2 8246952.2 8019757.6 7179102.1 8891972.6 283794.6 7339704.6 8200211.8 16263304.6 0 7675318.2 1954534.4 11892846.6 15816173.8 16292051.2 17444131.3 0 6980402.3 7732005.6 12986828.6 0 7874258.3 6931449.8 14822966.9 7460430.6 0 0 1804519.8 0 8620935.5 6351244.3 7975415.8 0 192338.3 317552.2 6566380.3 7439275.9 16363269.1 17460623.7 10943.5 7031544 546173.8 2273836.8 90663.1 14548225.4 16018999 12579631.8 0 7155619.8 0 6336926.8 6456841.4 669514.3 6667260.9 846629.4 195467.4 8163968 868032.3 0 1167207.7 9809767.3 0 14094819.2 0 8109240.4 566385.2 173279.2 428111.9 482515.5 250808.3 467278.2 9693559.1 119243.6 7516314.4 6473567.7 124088.2 884649.8 14761831.1 134936.1 150660.7 1444060.4 837335.5 146573.6 332469 583526.5 7482664.1 10010240.7 6715880.3 395959.5 19528242.7 18210135.7 12093186.2 6716329.9 1024242.9 6286781.4 977629.5 6725693.3 6261334.6 6732262.8 12615053.9 373730 12117923.6 12568839.4 7814204.3 6212277.4 12966805.8 11663786.2 6628912.8 7981793.7 18153139.3 12017102.5 17494117 11171419.6 22532509.4 4576769.9 9134773.1 2266748.4 1188104.4 1757128.8 1492756.9 1011226 7896488.6 765330.5 10993135.9 1162399.8 1518841.8 760120.2 9012709.1 7597550 768644.1 8467994.1 2596412.8 746678.2 8724526.6 9193733.2 897857.3 19789410.5 1196206.8 1312225.3 1537683.1 9458370.2 2097937.7 702263.7 8715060.7 1019380.8 1715840 9621316.3 15455780.1 1041711.6 9169750.1 1588735 15626966.7 15919559 1094593.8 9009509.7 1127063.9 3950088.2 694734.9 869642.8 0 15369829 8649832.4 0 0 9257621.8 325648 27996648.6 557902.4 414239.4 255019.1 1664654.7 481145.7 1320000.8 1887360.8 9709930.5 10487929.5 633190.3 1289773 8631982.5 1047380.2 7692067.9 1230801.2 8448693.7 829812.5 8153975.5 0 0 7841704.9 17285825.6 12184542.9 8741451.9 369158.6 9537547.5 8050131.1 6504808.1 14775067.2 8396502.2 542708.9 7521867.8 295199.4 8148819.1 1195978 1239609.8 8542657.7 746747.6 629208.1 11535870.9 6076463.9 6152682.4 8235054.1 210.9052_67.1 C18460 Echlomezole;Etridiazole M+H-2H2O Unique NA 210.9052 67.1 4 210.9058_17.6 117088.4 139083.7 166404.9 124941 140402.9 149218.5 148374.3 209336.4 183163.6 162895.5 170597.9 184081.2 125656.5 152286.5 139036.1 186673.1 219457.7 218967.8 208378.4 224250.8 150840.9 145341.2 163358.2 175092 157725.9 113972.7 0 204942.6 135551.5 347123.4 202036 122522.3 158834.9 231480.8 152360.7 127659.7 107867 292579 164806.9 288839.2 262184.6 430771.4 246378.3 379132.5 214484.9 608459.3 303636.8 247797 275359.7 171408.7 132138.6 0 0 0 279127.9 268877.7 133228.4 230082 283254.2 181800.9 116391.1 370955.6 235798 197165.7 370402.6 277147 191310.5 25542.6 177383.3 148883.9 324782.2 129332.1 118139.3 353529.8 0 0 184859.3 146846.1 118880.9 204079 268148.5 156363.2 227134.8 176462.7 123724.7 299438.6 212244 243548.1 202066.4 200268.4 152685.6 274434.7 92360.4 137447.1 276134 116160.5 157323 116337.3 188235.4 0 0 0 135566.7 190599.3 140825.9 229366 191545.8 279256.8 139873.2 173105.3 159331.9 227876 138994 200255.3 132003 129613.8 180208.6 193603.7 230055.8 165096.9 602354.7 264813.3 166307.2 127480.7 469669.8 120557.2 226267.1 124299.7 236603.5 156713.9 313350.5 202725.2 249240.7 359094.5 174648.9 133648 231075.2 359137.3 223331.8 136199.9 156904.5 214435.6 155855.2 142135.6 170091 178055 0 0 0 0 0 137029.8 129773.5 128270.8 340267.8 135190.8 165546.5 177275.4 165210.4 142847.4 183259.3 133154.2 160945.4 288198 240197 167831 109118.9 210886.7 199642 126084 188271.9 144623.4 389708.8 0 129173.8 199452 640190.3 140026.4 297666.6 237696.3 240145.4 130869.7 174890.5 198436 383927.5 218332.7 174414.7 307508 264698.8 132572.1 130999.4 234490.9 212651.1 243059.2 162089.7 145367.3 0 251420.6 124304.2 0 0 97624.1 224572 0 165167.3 316323.8 105602.3 232838.6 266610.1 332566.9 367246.4 142864.5 50129.7 227613.9 252768.6 327566.7 310350.1 112653.9 261250.7 132729 169702.2 223452.9 0 0 142724.2 239232.4 242767.1 207254.7 145651.3 177101.9 176610.6 138648.3 201814.6 268867.1 425802.2 91187.3 119491.9 338227.7 232594.2 209538.9 273650.6 204069.9 106881.3 101526.7 99473 92543 109736.3 210.9058_17.6 C18460 Echlomezole;Etridiazole M+H-2H2O Unique NA 210.9058 17.6 4 211.0109_83.2 929425.7 853703.5 643725.7 1002039.7 830401.1 850330.5 3032634 928888.4 2452693.6 4500773.9 2209957.8 1786909.4 2126184.7 2004687.1 877243.6 1316761.6 726830.8 1506858 1308619.8 3318272.2 1352008.3 1259105 862370.7 792321 1696816.4 0 175178.9 669508.1 1231525.7 1365735.7 561913.2 590317.9 2143003.8 869276.1 2717939.6 573411 552040.9 704118.9 1246677.3 3387862.3 753077.5 682286 1780929.8 1546334 3256469.6 436505 1590793.9 1438334.1 0 404807.7 0 0 0 0 0 1885311.8 2159431.4 2560558.2 670077.9 2334748.1 754664.6 628596.3 1989628.4 686879.8 1249111.5 1877075.3 4745065.5 746584.6 2177019.5 2383593.1 1295905.1 636044.7 765946.5 1545434.7 0 0 0 0 656842.1 1471156.5 1011201.4 1620267.1 0 1600869.5 1764059.3 1428211.5 2008694.5 1185851.9 913000.7 909678.5 950935.7 592778.6 596885.4 4317387.6 514893.3 687223.4 695098.4 0 0 0 0 0 0 0 2192783.1 2673608 286865.3 3051970.1 542330.5 1694649.4 544227.5 1216988.2 590045.4 0 2477052.2 3028463.1 447543.4 702776.4 673559.2 682505 736518.9 694158.9 2827097.2 473737.5 1173315.8 745800.2 274587.3 1941592.2 1982465.2 702122.6 2158881.6 1419687 1655212.1 1258174.1 1901412.4 956742.6 365443.7 1459432.9 958419.2 754612.1 988253.2 2956321 1666454.2 1033606.9 670859.9 1530196.5 0 0 0 0 0 515237 1059391.8 816793.7 1000899.1 803504.7 1242705.3 864076.6 914767.6 929171.1 3146156.8 3834240 735871.6 1743536.2 1882473.2 734412.1 875209.9 1723467.1 888241.6 1295500.1 627078.2 726693.8 1213069.2 0 665084.8 725195.7 844042.3 717304.4 1669421.4 1846138.8 1449961.6 913719.1 2550858.5 599518.9 2704263.8 1481590.8 824874.7 806503.8 1095248.3 879233.6 2333970.2 764053.7 672475.4 4982990.7 1673506.5 1269919.9 0 0 0 0 0 0 2732262.9 937038.5 1318535.3 1441448.4 4428903.8 1339176.6 1692666.9 390596.9 1403281.9 2316517 1274629.4 1545133.6 1776319.3 1255567.8 550737.2 1644852.2 524883.5 1305034.1 1927464.1 2945782.5 0 0 0 1965859.4 380757.1 2370884.5 495879.8 2760286.8 2432080.9 499859.8 525757.6 902667.9 560084.4 759443.5 1767327.9 3076253.9 479175.5 624252.5 510821.9 453859.2 949132.6 427447.2 0 0 0 211.0109_83.2 C18719 Dimethipin;23-dihydro-56-dimethyl-14-dithiine 1144-tetraoxide M+H Unique NA 211.0109 83.2 3 211.0204_96.6 0 55990787.8 49827126.7 47465149.5 0 0 0 0 0 0 1322618.2 0 648173.8 189475.3 112678.6 597020.9 1612442.5 907367 1007321.3 0 0 984724.3 903590.8 0 432143.9 54646467.9 52638779.5 2047711 2304290.3 260022.4 241869.3 1222665.1 3720242.3 0 3047904.9 0 0 716519 1961536.2 488972.5 30677.9 83277.1 0 339394.2 996844.6 1818669.8 1979758.6 1285664.4 43665693.9 46373855.2 77539480.8 73876022 65824844 62108436.6 2026636 1573366.4 1365249.1 1939453.5 784193.4 1439968.9 2594702.2 0 2915457.6 2259726.1 2872344.6 3603525.7 2650369 820518.6 1416675.2 1895657.3 2842533.3 2581521.6 1355517.8 1909360.3 66511357.2 59813942.9 1577908.1 1853493.1 3929159.8 2472575.7 3493958.1 2755709.5 5952482.6 1857338.5 2272060.5 2821691.7 2236257.2 3072055.5 2695078.9 803125.8 3106522.1 2905448.3 4194046.6 1270862.1 2771354.8 4224863.8 3381348.1 56166158 48898116.1 72402061.5 80595272.8 59284061.8 55371751.2 1398551.3 6994225 2990957.8 2127074.5 4619518 2124126.2 2954518.3 3101518.1 5533100.5 3537658 2472569.9 2167835 3148518.9 2008256.1 1336976.8 3657464.2 2405443.4 2289970.4 1944127.6 2738610.5 63074693.3 3092695.2 4954288 4801109.1 3780231.8 1710161.2 3813232.6 2670090.5 3828852.8 4284828.1 7479417.3 2641778.8 2648353.6 2905236.5 0 2583727.4 4264435.7 2941856.2 4520371.6 4573805.7 3766464.2 4101397.1 9971829.6 77128615.3 57726957.9 68637120 45869656.3 20551312.7 21151734.4 0 3064556.1 1673953.2 722101.3 556244.5 1444315 2085667.2 2736772.4 1427907.2 2971471.8 8728711.2 0 2706695.7 3892451 0 2373000 2668873.1 2092965 1829948.3 3624611.3 2699062.4 71096317.6 37285252.3 3698078.2 3360321.2 6952600.8 3912087.7 4438662.9 3199838.4 3148478.2 2688219.6 3953614.1 5237484.4 3420746.6 6595346.4 4508843.6 6490914.9 3548820.7 6945999 2522945.7 3817218.4 5644914.7 6496623 3861759.4 69980348.3 38831941.8 104843933.9 79027002.3 53083954.9 44204010.2 702575.1 1220480.4 1692823.1 1559809 0 483593.1 1536040.9 0 3179805.7 2032941.8 1263724.9 2164746.9 2320895.8 2977390.2 2654779.6 2299355.8 1584587.1 2859972.5 1595057.2 1757840.9 77309556.3 63083764.4 1742469.2 3210594.9 1883318.6 2702338.2 858197.8 4168888.3 3092180.4 6541582.8 1965609.8 851536.5 0 1588591.6 3118546.6 3929068 1425661.5 2290380.6 3769527.3 2493589.4 3885632.9 50927009 44344021.1 61297313.2 3638040.9 211.0204_96.6 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+Na;M+Na;M+Na;M+Na;M+Na Multiple NA;InChIKey=NUZLRKBHOBPTQV-ARJAWSKDSA-N;NA;NA;NA 211.0204 96.6 4;4;4;4;4 211.0391_294.4 3965778.4 5577334.9 7358789.6 6636200 3200706.4 6355897.4 6319141.8 4959166.6 6589698 5391518.8 5619557.8 3840904.1 5384826.9 5828560.6 4414098.8 4654360 2430226.3 4024254.7 5327806.4 5195741.5 5737451.9 4205756.5 4564598.1 4958290.8 4481758.1 5070097.7 7367222.3 5383227.6 6548082.3 6104350.2 5401354.9 5733824.3 6291789.8 4078398 4618362.2 3356167.2 6393741.3 5383180.6 3976542.1 5243750.5 4337857.2 5001104.3 2986930.5 4602516.7 5762603.8 4260813.5 6332962.3 6767606.4 4911090.9 8494980.8 8274074.2 9428147.4 6989869.1 6101581.4 8572743.5 5271404.7 6708102 2895836.1 6042352.9 5400782.2 4771709.5 5981435.8 4422136.7 4020700.3 5733062.7 5539233.1 5630564.2 2477078 3541835.2 6298011.9 5634160.6 5545990.4 4817247.8 5414709.7 5017081.2 4031418.5 4440098.9 5851111.3 6419231 3240578.5 6625894.3 6113818.3 4972024.8 6248607.3 4468142.2 4062341.6 5802353.9 3753954.4 5347025.7 4385371.9 5076425.8 5949361.3 7009219.6 5579494.5 4573717.3 5774257.4 5771218.7 3837308.3 5244209.8 7235281 8209636.5 7496679 7304097.5 6828571.2 6502029.1 7732123.2 6146089.9 6449652.1 7337718.8 6273966.3 5737143.9 6132459 3792369.9 5857976.6 3270320.3 6252053 5342678.6 5424757.2 5866356.4 5136848.4 5185895.7 5283417 3919863.9 4656915.1 6119537.6 5455062.5 5063385.3 6088474.6 6323912.9 3799749.2 6353503.6 5931819.7 5937870.6 3406375.1 5799540.7 2211416.9 5392211.6 4686509.3 3861503.6 4479054 5610522.8 5764329.6 3698579.4 5943537.1 5905211.2 6589094.1 5127625.2 4718173.8 8762590.6 10449089 8717605.6 7684864.1 8433214.5 8262575.1 5508544.5 6256647.2 5008829.2 7035970.6 6936670.5 6631594.4 6224143.1 5799093.5 6571324.1 6235693.8 5844361.9 5517161.3 5404146.7 5835770.5 5540310.5 5225080.6 5512331 5117478.9 5272780.3 4928141.1 6080919.2 5902782 4100578.6 3734235.3 5726768.1 5039547.9 5327041.5 3641791.4 5091069.4 4776911.2 3926502.9 5392356.9 4591480.2 5272740.5 4840949.8 5064838.2 4560043.8 4127862.7 4051826.8 5194393.5 5096427.3 5068804.6 4611444.6 3706650.7 6597096.9 8194132.6 8389782.6 7205956.3 5558376.8 6989371.5 5451709.9 6977922 6670162.4 4494895.9 4686791.9 4930979.3 7074292.7 6712890.5 5013099.7 5378077.8 6332334.1 4209750.5 6081592.7 5387170.1 4032735.4 2710661.3 5295416 5620273.8 3615410.5 5148013.9 5711722.9 6594113.6 4554686 6152057.6 6041586.3 6267441.1 6227306.9 5406309.8 6213157.7 5405369.4 5333381.2 6446308.4 4312633 2821217.3 5755791 5715658.4 5258122 4251095.5 4802036.4 1037532.8 5299556.1 5560610.1 5109913.3 211.0391_294.4 C01107;C02162;C03274;C06355;C09285;C10061;C14399;C16619;C18911 (R)-5-Phosphomevalonate;(R)-5-Phosphomevaloonic acid;(R)-Mevalonic acid 5-phosphate;Isopimpinellin;58-Dimethoxypsoralen;Glycerophosphoglycerol;2346-Tetrahydroxybenzophenone;Pimpinellin;Euxanthone;17-Dihydroxyxanthone;13-Dichloro-2-propanol;6-Thioguanosine monophosphate;(R)-4-Phosphopantoate M+H-H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-H2O;M+2ACN+H;M+ACN+2H;M+H-H2O Multiple InChIKey=OKZYCXHTTZZYSK-ZCFIWIBFSA-N;InChIKey=DFMAXQKDIGCMTL-UHFFFAOYSA-N;NA;NA;NA;InChIKey=KDXFPEKLLFWHMN-UHFFFAOYSA-N;NA;InChIKey=BPZXYEUJBFHASJ-SBTUYZBDNA-N;NA 211.0391 294.4 4;4;4;4;4;4;4;4;4 211.0577_31.1 0 0 0 0 0 658092.9 0 0 285438.5 0 0 0 0 0 0 0 0 0 962637.2 0 0 0 0 0 0 0 0 2395370.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 712975.6 2418962.1 0 0 0 0 0 0 0 0 652428.1 0 636090.1 2140989.8 225902.7 1159724.6 716691.5 0 0 538788.5 2163798.9 0 274407.8 415277 3039726.7 1599572.5 832676 0 1732568.6 1606380.5 0 0 0 2532882.8 822029.7 3241086.4 557111.2 637258.5 0 608146.4 389677.2 2375123.3 1207539.3 578940.2 957597.1 0 0 0 0 561161.1 0 0 1068025.2 0 0 0 0 0 0 1222772.9 0 0 0 548308.9 0 1467240.2 848787.3 0 1487989.1 0 0 1199471.7 1632738.9 0 0 557855.3 2247358.7 0 0 0 3647558.9 0 0 734589.8 109260.4 0 0 1078819.7 0 0 164817.7 335692.5 0 0 1149765.9 0 0 983973.3 591970.6 1082966.4 0 0 0 0 0 603126.7 0 0 0 0 0 0 0 2844427.1 0 835075.3 0 797199.5 0 0 566189.2 0 0 0 0 0 0 2871122.9 0 0 0 0 0 959610.6 409887 1833891.2 1768994.9 0 752360.7 793942.3 0 0 0 440886.6 1625458.8 0 0 0 0 0 1777202.8 205917.1 0 0 0 0 0 65462.9 1910575.6 1367069 2060399.1 1050961.9 0 921466.4 530344.4 0 767457.5 967733.1 0 0 320801.1 842391 298615.5 1188620.8 0 3010937.6 0 1323436.9 0 0 2770711.6 477146.8 744753.1 558634.5 189076.4 0 1052162.7 0 0 0 0 0 0 0 2355435.3 1259635.1 0 0 0 0 0 0 0 211.0577_31.1 C04437;C13973;C19872 1-(5-Phosphoribosyl)imidazole-4-acetate;Methicillin sodium;Meticillin sodium;Sodium methicillin monohydrate;N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine;2-Methyl-4-amino-5-(formylaminomethyl)pyrimidine;FAMP M+2ACN+2H;M+2H;M+2Na-H Multiple InChIKey=RDQUQBHPMYFYMX-XIWVQZPPSA-N;NA;NA 211.0577 31.1 4;4;4 211.077_59.9 8964867.4 0 2540610.5 2182700.2 7802871.7 4391400.6 3932784.5 3559170.4 5698173.6 4482267.4 3772398.7 3668721.2 5225890.5 4081318.3 3998411.5 5193599.2 4425829.5 4401409.3 3661414.5 4002696.8 4350228.2 5439788 4050699.6 4248596.2 4384229.9 2335686 1475953.9 3425505.9 5055016.3 4716330.4 4576810.8 5156884.8 4830757.9 3496155.3 4747075 4146690.7 4629453.8 4461688.5 3503682 5066282 6701960.6 4872176.5 5253690.2 7823527.9 6619096 6464847.9 7883803.6 8907783.5 1799545.4 1746794.4 0 0 1713841.5 0 4660325.5 6525121.1 4828991.9 5339228.9 6239161.8 5012394.1 5034093.5 4919163.4 5700711.9 5152118.8 4545022.5 7320218.6 5599162.1 4273835.6 6564159.7 5842173.1 4882610.7 4231300.8 4914459.6 5631882.2 1041117.9 985494.2 5978136.9 5240217.5 5778536.1 6540912.8 5060846.1 5962909.4 8055660.1 4615148 4493174.5 4777733.5 4565200.6 7771938 5029668.4 3482232.1 5400851.7 5248671.8 3322169.1 5203254 5545039 4324039.1 4368331.2 439028.2 666110.8 0 0 911995.4 709961.9 3211696.7 5582400.2 4224009.5 5924450.8 4823712.8 6639062 6448325.9 5900358.9 5329287 5583394.3 5035271 6502616.6 5710694.8 4733399.1 4239485.7 3250356.7 4691330.1 5963377.3 4848493.1 5083959.9 1431685.8 5451861.9 5814884.1 5846339.7 4536566.6 3799652.8 5041542.5 3928729.4 4421258.6 5757310.4 3984779.3 5286091 5078100.7 4257824.1 0 4046002.2 10108083.7 6259203.2 4835123.1 6278511 5167304.2 5274986 6549115.9 2045328.4 1787780.5 2403903.4 0 2820713.2 0 3163016.2 2737332 7130171.1 1385495.9 6197063.6 3905275.4 5090043.2 7074451.2 5614184.7 6167330.3 6170010.6 6934638.5 4275294.2 6089649.8 4852030.5 4755301.6 3782213 5010332.5 5064298.6 5032845.3 3820527.7 1940608.2 0 5973416.7 6994468.1 4230700.3 4013620.1 5376874.7 6262066.4 5537968.8 3944263.9 6044264.7 4018123.6 5027503.8 3746475.1 3575957.1 5987216.9 6780578.3 5147254.5 4462396.3 5159894.2 4247157.6 3595328.3 3674829.2 573413 1318465.6 0 0 0 1077763.6 4976603 4239733.3 4140985.9 5798775.9 4680530.7 5440792.1 3987500.5 8400850.6 5438593.3 7305507.1 4636594.5 5382692.8 7716659.9 5415370.9 5007457.2 4678251.2 6353960.5 3936952.7 4805299.6 6895169.4 1080895.5 769849.6 5860088.2 4961742.2 4370033.7 4528143.6 4650825.9 5083444.4 4584393.9 2605128.5 6057313.5 4412605.8 4527704.6 4935318.8 4172481.8 3389584.1 6827146 5533148.2 3589336.8 4164317 4157540 638397.2 0 0 4471954.4 211.077_59.9 C03164;C11165;C16204;C16206;C20226 Phenanthrene-34-diol;34-Dihydroxyphenanthrene;Thiolactomycin;12-Anthracenediol;910-Dihydroxyanthracene;910-Anthracenediol;Benzil;12-Diphenylethane-12-dione M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA 211.077 59.9 3;3;3;3;3 211.0826_31.8 1534325.2 0 0 0 499085.2 632491.6 0 931352.1 0 4178479.2 1349252.4 0 2858930.2 1030708.1 1122707.2 0 0 1749264.2 4536035.6 634969.8 4681466.3 776918.6 0 0 0 0 0 0 676916.1 1256970.6 48832.8 643227 0 4045223.1 0 0 0 0 648015 4156923.5 0 0 1064034.4 0 3221768 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1328072.6 3223563.2 0 0 0 2280744.3 0 0 0 0 0 0 2491892.2 0 0 0 0 1856105.5 0 787473.2 2165957.8 0 3533854.3 0 0 0 0 0 1130494.7 1594062.9 0 0 0 0 0 0 616686.5 494608.8 0 0 0 0 0 0 0 0 4375437.5 0 1248264.6 0 0 0 0 0 0 711122.5 512496.4 0 1318079.1 1190560.4 0 0 3068644.5 0 0 1712711.5 0 0 0 1023696.1 0 1905994.8 0 0 0 1088558.7 0 943382.9 0 0 0 0 635838.6 6033409.3 1394614.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 975136.3 0 1021489.9 947874.2 0 0 0 871413.3 6611148.1 0 0 0 0 0 0 0 1625959.2 1496399.1 1223437.3 0 1974172.7 0 0 0 2171048.5 0 0 0 0 0 0 867994.8 0 0 0 0 4154411.2 0 0 0 0 0 0 0 1738249.6 0 0 0 743318.3 0 0 663552.6 0 2532283.2 0 0 1679164.2 1248339.1 0 963382.2 0 0 0 0 0 959018.1 0 0 0 0 5187338.4 0 5475515.8 715087.3 0 0 1326254.1 847040.5 0 0 1012666.4 662006.6 0 0 0 0 0 3385558.1 211.0826_31.8 C02076;C08236;C08355;C16361;C19612 Sedoheptulose;D-altro-Heptulose;D-Sedoheptulose;Volemulose;alpha-D-Mannoheptulopyranose;Mannoheptulose;beta-D-Sedoheptulopyranose;beta-D-Sedoheptulose;137-Trimethyluric acid;137-Trimethylurate;Coriose;D-altro-3-Heptulose M+H;M+H;M+H;M+H;M+H Multiple InChIKey=HSNZZMHEPUFJNZ-UHFFFAOYSA-N;NA;NA;NA;NA 211.0826 31.8 3;3;3;3;3 211.1164_75.6 276833 316485.3 257590.6 509605.7 2111631.8 1419899.1 1687137.1 981788.7 1412907.2 562329.5 1951239.8 1478462.9 1197646 1534264.3 1956044.3 472822.4 1304235 1768169 975671.2 1687707 1207578.3 1633910.6 1459716.1 1980535.5 959282.7 622083.5 552136.5 977282.4 2501059.2 2489276.4 1514872.6 1492624.3 503694.7 1196108 1813019.2 477525.5 1621222.2 840942.9 1370494.8 1099253.1 817691.2 840392.8 1785062.7 1513186.7 843898.7 1162026.1 756278.2 1394532.9 485393.2 345528.4 685197.4 994107.5 728928.4 677047.5 1758737 1494423.5 817510.7 798726.2 2121775.4 1785551.1 992190.5 3567019.2 1577691.6 1829417.1 947003.7 1765705.9 1424497 1612052.9 1798630.1 1901666.7 2202940.2 927350 946675.1 854980.7 769410.6 794432.9 1014321.9 1164277.6 983928.4 1278701.1 808200.8 1417897.6 724947.3 2240170.9 1430405.5 1179800.9 1092827.2 597564.1 1110286.4 1173316 879766.1 525859.6 630434.7 884634 2215738.3 724137.8 860992 626329.8 606825.7 826625.5 690925.1 467047.7 786589.7 1383465.6 1830273.1 1400734.8 2596745.1 787156.6 1380851 2048505.6 1722385.6 1254248.4 1476233.7 990728.9 1732084.6 419221.2 983369.7 1882345.9 638232.1 1007849 392788.2 2515321.9 1702632.9 613023.7 2192357.2 1091765 1226764.9 1653347.1 1088630.5 1346851.2 1837827 720301 1116791.8 923468.8 1587515.2 676322.1 1616431.4 0 935494.7 831005.5 781182.5 318243.2 321572 944502.4 834721.8 1411896.3 434647.2 554985.1 0 561537.2 608903.7 38919 1043121.2 561203.4 1456538.7 1276149.6 808896.8 1395966.9 937587 812426.4 1417073.3 806139.2 1166438.3 1653731.8 913541.2 1232106.2 1189484.5 1790679.8 915735.2 935823 2233525.9 1351691 1156892.1 683107.7 191863.8 2319368.7 2091569.5 696681.7 1535296.5 1290356.4 1520071.6 725750.5 1478738.9 2072363.4 895583 1823699.5 757234 1146466.2 1375665.4 1115258.6 743569.7 1976499.9 757912.4 1331580.4 819829.5 713942.6 405231.9 822312.1 711715.6 729417.2 683636.6 724163.5 1387224.4 3384239 955937.9 1366082.6 1234083.6 2253926 961625 701766.1 711758.5 758940 1118252.6 1746567.3 1936007.7 1112655.2 1015009.8 951385.5 914756.3 789744.7 1533857.2 801660.8 687304.1 663412.2 2480620 1100540.8 2448062.9 1754213.1 1316187.1 970522.6 781525.9 747654.9 865015.2 1217453.8 0 727539.7 936313.3 1026378 635558.6 1659835.8 595788.6 1635233.2 1173808.3 577610.7 783327.3 647080.5 652158.3 211.1164_75.6 C02899;C11762;C20604 beta-Cyclopiazonate;beta-Cyclopiazonic acid;Propantheline chloride;Fumitremorgin C M+2ACN+2H;M+H+NH4;M+ACN+2H Multiple NA;NA;NA 211.1164 75.6 4;4;4 211.1327_25.3 1174166 2803174.2 990560.6 637046.2 2190118.8 3368944.1 2064729.1 2004541.5 1919466.1 4820470.1 4144952.7 662602.2 1450767.7 552008.6 841952.8 1810077.7 2214954.6 1191054.5 3671009.4 1646617.2 1947477.7 4439946.9 1708662.2 2362142.2 1421340.5 1943310.8 1514157.2 6528832 4849679.2 3653263.5 1202920.3 2583059.5 1968802.9 3800287.4 989149.8 1374644 3126754.9 513662.6 1787174.3 904283.3 3416145 2474423.9 2725898.7 2818351.4 3975677.2 5555592.5 2081021.9 2851146.3 3751931 778271.4 2560608 3921682.8 2757945.8 2452363.7 2918585.5 2557554.1 990240.6 3272821.9 920908.6 1657393.7 1515157.2 2160275 1363849 3403473.7 1057207.3 5278449.9 3347159.8 2807597.6 3583909.4 2206492.5 2997007.4 422334.4 2234837.6 1380198.8 7029625.8 2366040.7 510831.8 2867166.6 1377469.9 1969349.9 1832739.4 3444332.9 1232572.3 1241837.5 3745816.1 2780402.9 3472915.8 2035493.3 2849376 3995157.9 391798.6 2055581.8 767606.2 399536.7 1170547.5 1472010.6 1017052.7 1245102.4 4210122.2 4345727.1 563210.6 694895.1 2027474.1 2985625.8 3766899.5 3317856.8 3589707.5 865423.6 2325850.5 387073.4 523499.6 2941337.5 1665060.9 3515187.7 3538071.9 2719831.8 2965284.2 1989444.6 1062560.7 3157594.5 2138603.1 4939720.6 1910957 972272.5 3307743.3 3560286.7 481538.7 760668.5 2826012.1 812206.6 1402511.4 2949320.7 4226406.1 1599328.6 1916746.2 2528168.2 1208217.6 2473396.3 4997678 3478791.5 1087310.4 2027083.5 3015308 1480484.9 2003641.1 1405528 4264939 541305.9 5556938.2 3054667.3 4196421.9 750585.4 3111169.4 1214363.2 1055620.6 1904471.5 9304368.5 2497174.4 2013940.4 1681449.5 2368563.7 2684373 2435978.8 2463253 1971524.5 1138565.8 1942489.5 2089118.1 3892069.3 6613646.1 1436637.5 2301059.9 1512794.3 3421780.1 1460690.3 2863646.3 1670614.5 1039966.5 2379901.7 2851206.1 4490462 1466632.8 2029718.4 1548028.3 955545.8 1656399 2967716.9 2239578.2 2620294.4 1732591.4 2504331.3 3025700.2 1795979.1 2023719.6 2142434.4 1670666 2451758.9 1252577.2 3192251.7 2788311.3 2293320.1 1155563.3 1683819.4 4084869.2 1806275.3 1478075.5 3341344.6 2635915.2 1819563.2 1573014.7 1924442.1 2344223.7 8684310.3 1814166.5 2651916.2 1797354.3 1416306.5 2145929 3573466.2 3054971 1233782.3 2625089.7 516097.5 1105338.7 4222756.9 1722043.1 3138381.2 2160877.4 1087342.2 3575792 1844335.9 2995909.8 2949027.9 2236299.4 466469.9 2045339.2 5732362.1 2102270.4 1574658.8 2433357.1 1503250.1 1547649.8 1613479.3 3106518.7 1112482 4551540.6 1152147.3 211.1327_25.3 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 211.1327 25.3 3;3 211.1329_222.9 579394.7 1076983 862438.9 784579.9 834096 1412332.3 236949.7 920340.6 1623345.5 450822.5 1299553.7 336272.2 815835.2 639456.5 817039.2 806562.3 718201.7 661769.8 905108.9 776756.9 529580.1 541181.5 1219788.1 498777 798481.7 1476066.2 976757.4 940523.1 574112 867183.7 1208470.4 659256.9 1253519.9 600728.5 809513.7 1132240.8 1750233.7 730769.2 920033.9 1299847.4 773358.8 1334131.8 1296343 1090442.5 1044753.7 1259451.5 703118.9 1466877.2 1217562.1 993848.6 1407788 1448721.3 1047245.8 1135153.2 457406.2 1312618.9 1034654.9 1257562.4 551422.4 954840.7 397007.7 909341.7 1083095.3 1774130.1 875561.1 1212262.8 260738.3 1127575.1 1010963.2 848537.8 845496.4 364071.5 760837 972849.7 1720752 911382.8 409290.1 589802.2 522553.6 1261841.9 1324416.5 1063443.3 1025119.3 831014.3 1058024.1 1174944.2 579012.8 959882.1 699033.1 1240589.8 1401546.6 1221736.8 753863 768503.7 962463.5 395110.7 987575.5 1033082.9 1050215.1 1257887.7 1356430.3 1078482.4 1206669 481391.4 723952.5 875720.7 509994.9 852777.4 449588.5 956499.4 1436861.2 739237.3 722868 753699.4 1105246.6 909828.6 1033616.1 1695361.1 1032586.4 614023.9 1164625.7 778138.6 1129501.9 785636.2 1167170.5 370782.4 1412323.8 1226665.8 671501.5 521719.6 825297.4 1386936.9 1026831.7 1282849.6 1128231.3 655043.5 517141.8 222461 1493775.1 1338766.1 1213908.1 933490.7 714513.4 1057721.8 413783.6 1012251 1418706.5 1083482.7 1324489.7 1182490.8 324672.8 507002.8 739408.9 802265.6 1242595.5 875654.3 1046175.2 1174030.2 1411521.6 971550.7 464302.2 1124464.2 1091616.3 878873.4 1667920.9 835747 1189198.2 299126.3 851139.1 853864.9 859320.3 609534.7 695330.2 740591.3 950635.7 1123337.1 855996 1270126 1346979.5 1576800 1147158 982949 608262.1 1062362 1101450.2 1108025.1 644915.4 1504470.6 808014.7 722216.1 594204.8 1823835.3 660937.5 808660.5 860176.9 183359.7 1032936.3 999307.1 985081.6 1986767.8 1160448.4 881554.4 369614.8 588319.9 459396.9 1277236.1 586247.1 515192.2 1124185.3 996331.3 711364 870725.1 1290003 1507486.2 870532.4 590370.1 610996.8 872037.7 1148091.5 1168022.7 1548415.1 755402.1 1502906.6 1503149.6 1290369.5 1335553.7 607740.8 1019374 1109698 911835.5 833071.4 865026.4 965950.8 521910.4 619250.2 999527 1242899.9 750106.3 947042.7 406220.8 943070.8 738887.2 894219.8 896241.5 1186697.9 1315533.8 762200.7 211.1329_222.9 C08491;C16317 (-)-Jasmonic acid;Jasmonic acid;(1R2R)-3-Oxo-2-(Z)pent-2-enylcyclopent-2-enylacetic acid;Jasmonate;()-7-Isojasmonic acid M+H;M+H Multiple InChIKey=ZNJFBWYDHIGLCU-AVDNRZGUNA-N;NA 211.1329 222.9 3;3 211.1442_29.6 20173409.5 13390754.9 11340037.4 12248532.5 7799708.4 8165266.5 2674225.1 15409596.7 8608172.2 27914271.8 15953676.3 10879528.7 14648992.8 11092104 23381545 1422056 8570994.7 12003564.1 3684719.1 6716855.5 10649825 13109359 2175877.6 2033076.4 7894508.1 13936929.2 14905241.6 1958329.5 13724430 16705713.9 10235312.3 15569739 12623700.6 8856185.5 14136947.1 9098424.7 2288529.2 7269313.4 3837991.9 22809300.7 7069058.8 11835251 23508171.4 4998466.2 27383111.7 9834667.6 1435120.1 3317455.3 11027972.9 11238671.4 16227840.2 15320313.9 15290057.4 16870283.1 9478153.2 26521168.8 5346079.6 5807117.8 17016310 12679727.7 8022690.3 9083391.1 24662736.6 8738394.5 8514730.5 10312137.7 29487167.2 7586947.1 19259036.7 3621243.8 8612962.3 5478271.9 4457331.9 1240029.2 12358276.3 12504149.9 3980817.9 4516406 7040493.3 10889639.3 6865308.3 9109650.9 6489391.6 9808138.8 6524467.9 26560412.8 7011377.6 7952026.4 14657049.8 2678737.3 17710077.2 7701165.2 17741764.4 1954388.4 11134238.1 7436997.6 5902363.5 14350719 11831303.6 15968979.7 17418728.6 14006637.3 13577162.1 9908326.2 7747111.7 8028484.7 7287154.8 4414339.5 5627493.1 9506489.1 3277788.5 21069762.8 3993693.7 9070460.8 30033438.4 13395589.9 12392401 7871877.7 5502137 8129278 2972390.6 10142081.8 5570136.5 16356896.4 14766750.6 9468109.8 7444596.4 4590803.3 24047353.2 9421261.6 11660260 8189340.2 12318659.2 30497095.4 10986537.3 6949062.5 7357934 2442435.7 6970287.9 5795264 5770989.1 15179125.6 3040843.3 8677356.8 6434090.7 8356402.8 13785981.7 14870659 20427708.7 14294454.5 11049293.9 11733151.1 7955834.8 14412018.7 6846690 3916312.2 4518418.3 7287361.6 6266510.1 10626827.5 6878428.9 8100018.4 10831770.2 7212931.4 24419677.9 12062122.4 8771503.7 17461268.5 6258514.3 3906303 5887883.2 5487748.6 6342371.6 12918462 11639419.4 7625780.3 11422303.5 9750489 8843603.8 34465875.1 7069211.5 10215637.2 16850835.1 8846788.9 19931213.2 17680930.9 6979718.7 6501929.9 7570185.8 4218806.8 7139276.1 14196214.4 11152723.4 21184433.4 6493850.7 34208863 14237996 9212694.8 17167568.4 15756640.6 12186954.7 11717986.5 4766197.2 32659676.6 7725919.4 5399935.1 6758526.7 11215497.8 7530246.8 4637767.9 13142922.3 14031683.9 10381616.6 5749196.1 14721586.1 12244956.8 7640969.3 5146437.9 5037435.5 8212228.1 6340757.5 6588327.2 11548962.7 11160324.6 27553518 7777384.2 3997889.8 13571457.8 18010231.4 23868833.3 4759229.4 25350231.2 5669725.3 19398890.4 696926.8 13400926.5 8504506.3 8484279.4 7025678.8 11537580.1 13502120.2 7207373.8 5648043.1 11123888.6 11578992.3 15489970.3 23804491.9 211.1442_29.6 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+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple InChIKey=OAPHLAAOJMTMLY-GQCTYLIASA-N;InChIKey=NZNMSOFKMUBTKW-UHFFFAOYSA-N;NA;NA;NA;NA;NA 211.1442 29.6 4;4;4;4;4;4;4 211.1693_20.4 7842044.5 1794588 307834 4512186 3292631.6 3225655.3 508548.5 375261.7 1899666.9 1909751.6 1394394 1177345.4 1210195.6 515396.7 1027064.2 564889.2 352749 1413609.7 1354854 300886.6 604685.1 612499.9 1544894.2 466504.5 756850.4 351731 345972.9 897289 1681043.3 1346683.2 1422800.2 756513.9 293142.8 444170.8 381821.8 1088294.2 338125.6 964914.6 2383005.9 847732.2 2797685.9 2710203.3 2200348.9 1434574.8 1630011.9 3726960 1298763.6 3084477.3 233967.5 95252.4 496634.7 3662513.3 3887426.3 9131612.2 751370.4 751625 770960.8 2223157.1 855412 2511273.2 940954.1 2021853 698073.9 1122265.3 711068 700191.9 636520.6 671758.1 1795942.7 1130099.8 1222233.6 935909.4 879132.6 726405.2 554069.5 646115.4 762798.3 725031.1 2010777.9 1308002.7 791518.5 993150.2 868859 751423.9 701215.3 1034631.5 1112184.6 1330832.7 3363589.8 686674.8 887640.5 769233.6 951089 775416.1 787474.6 1377743.6 2212840.4 3733029.3 607744.6 563723.7 5404851.4 292489.2 581427.2 1601090.8 1515456.6 851972.6 741098.2 590538.5 1676897.4 794989 1080457.8 1531017.9 2421656 3678680.2 2078943.4 392700.2 1135236.4 564627.9 289790.7 3359742.5 627304.7 949142.4 3704569.3 237226.7 6397093.6 3162194.6 505191.8 1753751.2 996813.2 1207373.1 846041.3 969656.4 1205103.4 564423.2 797514.5 1234272.9 801502.5 267051.1 2474391 2493747.1 1644230.6 319331.1 358535.2 677386.1 2197101.7 271499.2 267884.1 1078175.8 0 253680.3 561527.4 242222.2 1645902.7 815514.5 613418 3152874 1439200.3 900241.2 1362146.3 974455.6 1469414.4 1643780.7 977305.4 1856324.1 657892.8 481013.6 694678.5 524332.8 5117504.4 1329436.7 1678433.7 793483.4 910312.1 318751.1 1023432.9 1438427.9 1497268.8 523089.9 572453.9 1351856.7 6618650.4 687678.6 1328859.7 760101.2 785976.4 971314.3 752387.9 1637451.6 527222.3 849019.8 3073267.7 761468.3 1311749.2 1054823.5 613897.7 1978407.1 6185290.3 768720.4 552646.5 213676.4 167956.7 38611.4 459600.2 5317710.9 2114191.9 496701.4 3577048.1 1646939.5 321972.5 1452134.5 4553295 536094.6 2914059.7 1142597.6 1026079.9 543106.8 336307.1 557245.3 3428009.3 2494823.5 572869 1913807.4 163852.4 53506.3 4839219.8 1672249.2 1480071.5 338179.8 403685.1 2386125.9 496992.3 3162262.2 771147.2 1109933.8 269834.5 520521.1 1135899.6 1268611.6 583626.5 1868550.9 2116526.9 1841884.6 1022497.5 385800.8 537664.7 1042578.1 586939.9 211.1693_20.4 - - - - - 211.1693 20.4 4 211.1693_226.4 1462680.3 1255805.8 725971.1 1114393.7 991474 441855 1090419.2 780006.6 1285809.5 1128697.9 1176278.2 1550504.7 1050060 756347.9 494959 1005235.8 1147097.1 1029523.7 821109.8 1077770.3 803938.8 438214.6 1047653.4 946138.8 1274307.3 804493.2 616563 684623.8 656776.8 1217839 653791.6 774759.4 1141793.5 510978.1 1082015.3 1835907.4 1455662.3 1511839.1 1324493.2 799623.9 1234996.7 614125.4 959996.6 1260102.1 1184473.5 319036.6 641352.9 1337659.7 438076.3 506325.1 1232068.4 1575067.1 0 931539.8 1306989.2 1361148.1 1018532.3 730144.9 591690.7 1015437.4 407841.6 530604.4 599568.4 1113536.5 836673.5 809396.8 1346853.9 479194.5 701275.1 797931.8 946757.5 892153.6 538544.2 796573.5 2086394.8 1267984.2 669317.9 763016.4 1175227.7 639959 574963.5 1728134.7 1000299 985654.9 974018.2 930349.6 839715.1 550309.3 883826.4 782919.5 528618.1 1145818.8 1008305 1137383.6 1127250.1 878210.6 1050160 864967.7 970309.1 1476873.2 1514305.2 1255615.9 1626909.2 522594.1 786053.8 957105.1 1048111.2 140061 1070589.3 954642.5 903749.1 415706.5 882082.9 538352.9 908832.2 800629.2 1291921.2 998033.9 631098.2 898712 1155916.9 889856.8 1136478.3 879000.3 770841 1245655.6 1138102 705108.2 1192212 984812.3 866884.1 882105.8 831589.6 1180999.5 620115.9 513211.9 770704.9 1438343.8 899894.1 756289.4 612757.1 1037344.1 1435590.3 934630.7 648517.2 636501.9 1105714.7 1563406.5 1949123.8 959364 1581294.7 571255.2 1482511.9 503825.9 978015.9 809594.5 448359.6 1360582.3 1054450.2 642496.7 1093870.5 1245387.8 780422.7 835969.5 718962.7 925161.4 776603.8 776079.2 828094.3 1028696.4 1189373 1095673.1 1656892.5 1611404.9 1538075.6 523898.2 1365041.5 1140692.1 1059999.2 916022.7 426925.2 613606.3 1136428.9 753156.2 726573.7 763776.1 947470.6 450225.8 744802.4 1023838.2 1075918.9 493257.1 559582.1 1830035.4 1045036.1 829751.7 984400.4 785259.5 1204736.6 783046 1377181.1 1155885.1 1110573.9 1376309.5 1155557.1 1113575.4 602685.3 758947.3 854545.2 540138.3 733189.5 915539.9 966813.1 1043920.9 831442.5 1297415.6 928382.1 1694456.2 947655.7 833585.4 1390444.6 757067.5 1734317.1 1635588.4 753892.6 700712.4 522517.9 612792.9 1318884.5 934071.5 374963.8 1242110.6 1205052.2 518863.7 525766.3 481190.4 946071.5 1068958.8 480606.1 750903.2 1288689.7 896696.5 1349598.2 1082246.1 900158.3 865563 567776.6 211.1693_226.4 - - - - - 211.1693 226.4 4 211.2058_17.7 542912.4 255207.4 278526 219065.8 273934.1 326777.7 333851.6 306235 238218.7 337429.5 312376.8 344668.1 389904.1 251468.7 221012.8 299874.4 289404.3 328275.1 328663.7 310908.3 379140.9 458548.6 392575.7 337686.5 315668.2 213923.4 166693.9 250808.2 325908.4 171554.8 255940.4 431148.2 319255.4 310512.6 449516.4 294572.6 315577 363145.9 826118 323773.5 311114.6 315996.4 336438 397740.6 388130.9 319020.5 349881.8 325438.3 180744.1 299744.7 265517.4 185610.9 0 0 306210.2 387410.5 277716.3 240782.1 298590.2 262212.9 416851.4 502246.5 354452.9 278175.8 360421.5 246767.9 463536.2 392035.3 367400.6 486072.2 392097.3 353980.1 310477.2 314012.5 143692.6 289872.4 144613.1 552536.8 232657.9 388193.9 271214.4 395156.3 338521.4 181662.8 282411.9 256743.1 285951.6 406473.7 332393.1 389679.1 329394.5 325106.3 429119.9 341331.7 344100.7 302126.4 263460.7 225965.1 206090.6 188160 0 0 0 0 248333.5 204327.4 228155.2 352060.2 342050.5 455869.6 325658.7 310721.2 466442.1 213923.9 325604.4 264009.9 290906.3 456253 384652.2 369861.9 282538.2 337321.8 367708.7 252905.3 237532.6 381802.2 425400.4 214512.2 243189 399109 313471 203762.6 308512.3 227397.5 371834.1 264885.7 388163.8 650133.3 403622.1 269950.5 253833 228343 342801.7 298461.6 246266.9 320562.2 269557.5 0 0 321786.9 292334.5 175027.2 206795.3 292986.1 267540.8 280982.2 330638.7 268867.4 309868.1 247771.7 298137.7 267525.6 249125 306417.9 362324.8 311624.4 349735.8 298745.5 504246.8 383521.9 227912.2 223052.7 332211.5 231728.7 252801 319313.9 421304.6 287197.5 760629.5 294804.8 693100.6 323272.7 315957.2 374404 346128.9 338545.2 366217.1 405142.8 235995.9 396627.3 271597.6 331503.4 322228.2 354302.4 337129 359813.3 276661.1 0 225925.5 133554.2 121716.4 187445.9 301904.5 0 285104.6 337386.4 277005.5 251940.2 218821.4 300827.9 327022.9 612419 686948.5 305283.7 293702 310925.1 354124.6 330465.8 442830.5 402602.8 418296.8 375127.8 331440 364224.3 0 291219.9 269016.7 287195.3 349910.1 297384.7 320939.6 308824.3 338536.5 340545.7 500827.4 453460.6 0 313386.6 278131.5 319351.7 282724.3 266680.9 364007.4 237479.5 0 0 308713.5 211.2058_17.7 C06424 Tetradecanoic acid;Tetradecanoate;Myristic acid M+H-H2O Unique InChIKey=TUNFSRHWOTWDNC-UHFFFAOYSA-N 211.2058 17.7 4 211.3824_116.6 0 4217431.4 4102905.2 3012711.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3968961.5 3383652.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4132286.5 4213486.5 5541036.5 6341481.1 6992965.7 5901513.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5988827.4 5937673.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3483103.1 2853788.5 4711540.7 5432026.4 3916620.2 4064437.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3468481.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8009522.4 7462412.1 5930845.8 3651301.1 3445816.3 0 0 0 0 0 0 3893298.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4224583.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6562349.2 3008135.1 4879356.4 6202033 4150530.6 2932806.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5183358.1 5275440.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2457398.8 2526314 3025639.6 0 211.3824_116.6 - - - - - 211.3824 116.6 4 211.4782_117.2 19939535 49214413 43571943.5 45206339.3 21106957.2 12554951.9 17407913 25382115.6 19683397.3 16843675 19711062.9 21190593.2 16769773.4 15834871.4 17472000.1 14886635.3 14425011.7 14949404.8 17736541.1 17762810.8 20369843.8 15925109.5 12169588.6 14432267.8 17384817.2 51803679.9 48398420.4 16566396 15565743.9 8776276 20440221.2 14156543 20106056.5 9998386.4 13601362.7 21431803.3 19816008.5 18881485.3 20950868.9 11461195.5 12074235.9 9816142.8 14710233 17334587.2 21278576.5 18130053.5 21636117.4 17279600.7 38233256.6 42377921.2 69595041.2 58452546 51384847.1 51044746.3 17502748.2 14455267.7 18581589.5 21058527.5 13241441.9 17424051.6 18598925.9 12973359.4 14948792.4 18529393.9 16154587.5 16859756.4 13270337.4 17021040.2 13779352.6 18707336.4 16162366.1 17767805.5 18532135.6 17404013.3 50044941.1 35431369.9 14261455.1 16905841.1 18102402.3 17565219.4 18427770.3 16780083.2 15961271.8 18594720.9 16673476.6 18560023.2 18059874.7 15767341.5 17042786.4 14131320.7 13669921.9 16144774.7 18690367.3 11286374.3 17259238.3 19723049.1 18963319.3 46665897.9 44791513.7 63592004.6 71451015.6 49065934 45730926.5 15836508.3 16404738.3 21578883.8 17409342.8 23320358.2 12162710.8 16428226.2 15133521.3 18013072 18250401.5 17442199.6 13930011.5 18612521.1 17870633.6 16656232.8 17951805.6 16222117.9 13468296.4 17209364.4 14059833.6 44850899 16802855.2 16325480.9 22288408.5 17805404.6 12831491.7 18295044.7 16498613.9 16733341.6 17054270.3 17169993.4 15570589.1 15870495.7 15940097.6 31616600.2 15948815.6 17072521.3 16330922.1 17929670.1 19582924.7 16834198.8 16883163.9 15228218.1 47472975.6 43185954.5 53303122.2 35426547.9 31818267.9 27915894.5 10944354 17407849.3 13969990.6 10295052.6 14686444.3 14053512 20990042.7 11801086.9 15170541.3 15104852.5 11325810.4 19484121 9884013.6 12275300.9 15473421.1 19693165.1 8724286.4 11888429.3 22527338.8 17386079.3 18757485.9 48957401.5 34827013.6 22575683.2 25779641.6 23979132.6 22702126 17523521.2 22023156.1 26309999.6 21857137.4 19559207.2 21068001.4 22305882.2 17869511.9 21101197.5 21266460.3 13580533.6 22637147.2 22129277.8 23486830.9 20506898.5 13887103.3 16227957.2 41364615.3 37956909.3 81551376.1 66832826.6 47754669.8 38255336.7 18987435.1 7442423.4 19858609.3 20405564.6 16072935.1 10485335.2 12424224.1 15901084.1 16768103.3 13271355.1 10213046.4 11120431.5 18554682 15283137.6 18341852.9 17963626.6 18015555.7 20907834.1 17047227.5 15964432.5 57697853.3 56137484.6 17342696.8 18882477.7 15070551.1 19406293.6 20026533.6 18620131.6 16658800.4 18540619.2 20113707.3 18993206.6 30778192.7 18914589.2 20483187.1 18798473.4 18807626 14136437.9 17954612.8 11056187.8 19987733.5 38564843.3 31701583.8 45791908.5 18453698.5 211.4782_117.2 C06645 6-Oxo-2-hydroxy-7-(4-chlorophenyl)-388-trichloroocta-2E4E7E-trienoate M+ACN+2H Unique NA 211.4782 117.2 4 211.4785_294.2 1255252.4 1542363.2 1319150.5 1510580.8 1214405.9 1164305 803777.2 1524201.9 1341541.7 937648.4 1173473.6 1308965.5 829519.5 1322398.8 1345084.3 1231820.8 1088329.8 1142886.2 1308096.9 1336608.1 1193505.3 1420893.6 991220.1 1467103.9 1178602.5 1294249.4 1661318.2 1537056.1 1278178.6 915979.9 1326779.2 1193227 1219593.8 1435743.8 1342526.4 1382148.6 1166738.4 1140776.9 1455725 1091236 1076416.8 1088411.7 1194896.2 1548140.8 1451529.9 1299740.9 1399124.8 1568954.3 2291761.4 2363962.5 1591627.9 2045573.5 1801896.5 1615396.9 2349959.9 1302624.2 1365226.8 1420852.7 1431936.1 1406162.9 1596308 1244854.6 870569.8 1345080.8 1061520.7 1284552.2 1210152.8 1040876.1 1147749 1088805.1 1203463.2 1462420.2 1166867.1 943017.2 1632118.6 1415115.8 1350549.7 1188238.6 1427555.2 1034887.5 1133467.7 1283449.8 717771.8 1176610.2 1502855.5 1085253.6 1339083.6 1060618 1154607.1 1099956.6 1420874.8 1255484.2 1339677.7 1115322.9 1088601.3 1177602.5 1807262 1387724.8 1378170.7 1168483.7 1004387.1 1219800.8 1115959.2 1683752 1093187.4 1272013.4 692104.5 1256063 1176150.9 1477774.1 1264448.3 974193.2 1434816 1311533.8 1406486.5 1556263 1312937.5 887773.2 1320913.5 1050620.9 987220.3 1367321.2 1084692.8 1398550.4 1689858.2 1178843.6 2191634.2 1607591.8 1611812 1310249.2 1313125.4 1301521 1205490.7 1148217.8 1387213.4 1310123.7 1439370.1 2327792.8 1275801.7 967666.5 1360585.4 1508610 1357827.9 1355211.6 1292606.6 1157478.8 1206558.4 1398340.9 1351979 1151225.3 811411.7 1963337.8 1890773.1 1632679 1153749.6 1475409.3 1209266.8 1519988.3 1891680.1 1098220.2 1258557.1 1035814.5 1133927.5 1439920.5 1597931.8 1413091.3 1058921.2 1307169.7 1164423 1111892.7 1135163.2 1271692 1171664.3 1070966.9 1559917.6 1758512.5 1464631.9 1311605.2 1316005 891869.5 1569936.1 1505250.3 1233891.7 1336646.4 875588.9 1250016.9 1347945.5 1324311 1167553.4 1360919.6 1580462.9 1300960.1 1391353.8 1307114.2 842065.2 970289.4 838368.4 1742731.7 1540379.1 1470066.7 1175000.2 1149223.7 1686459.8 1063577.5 945727.4 1056343.6 1293242.3 1279479.2 875613.8 1183929.5 1239717.6 779092.7 1740382.4 1152202.7 1461152 752355.5 1334323.8 1091999.1 1180260.7 1109466.9 1467896.4 1281656.3 1222358.7 1574726.1 2008041.4 1143012.9 1288424 1198392.7 1418910.7 1131159.5 1432229 1276744.3 1409163.6 1447358.1 2210636.1 1412630.1 1436733.7 1232234.1 1096656.7 1142886.8 1263955.4 1024745.2 1388612.7 1532065 1724327.5 1145303.1 1753894.7 211.4785_294.2 C06645 6-Oxo-2-hydroxy-7-(4-chlorophenyl)-388-trichloroocta-2E4E7E-trienoate M+ACN+2H Unique NA 211.4785 294.2 4 211.5135_155.9 0 19091838.6 11596055.9 12823058.7 0 0 0 0 0 4334735.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13050340.2 9594646.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4169725.4 5373966.4 22171721.9 18823512.5 25049768 13301638.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26431591 13241861.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12436499.4 4746200.2 9401515.3 7544496.3 3638776.1 5937476.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15423860.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22546296.6 22339859.8 25206238.6 9553617.9 8325716.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33809515.5 4315413.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25072698.8 8238845.8 15596368 17463419.5 9161752.3 9881750.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27907180.4 16361382.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6081267.2 4274202.4 6236252 0 211.5135_155.9 - - - - - 211.5135 155.9 4 211.5233_116.9 0 4871287.6 5048537.9 4838924.1 0 0 0 0 0 0 0 0 0 0 0 2536038.6 0 0 0 0 0 0 0 0 0 5986616.3 6229788.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2866159.6 0 0 0 0 5337796.1 7741702.9 8829645.1 8172281.2 9167351.8 5896105.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8114623.5 9901801.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6096084.5 5069494.3 7805888.1 9192214.7 6106413.7 6308327.1 0 0 0 3697324.5 0 0 0 0 0 0 0 2373775.9 0 0 0 0 0 0 0 0 6976420.4 0 0 0 0 0 0 0 4612057.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8948173.7 7117273.1 6099039.1 4438816.6 4157495.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2731063 0 0 0 0 5966731.1 6998930.4 0 0 0 0 0 2791762.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6217248.7 3862523.1 8766941.1 8422240.4 5529966.5 5286475.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7389151 9070660.8 0 0 0 3204651.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5446128.1 7016320.5 5565886.8 0 211.5233_116.9 C00015 UDP;Uridine 5-diphosphate M+H+NH4 Unique InChIKey=XCCTYIAWTASOJW-XVFCMESISA-N 211.5233 116.9 4 211.5521_93.8 0 0 1273597.4 881600.8 600052.2 0 1643673.7 0 0 20133613.7 550015.8 501381.5 433987.1 0 433568.8 423842.9 436965.2 615825.1 0 554433.3 0 504604.5 698961.4 478989.9 578768.6 1155421 747102.9 701187.7 698937.6 831319.9 516523.9 689155.6 579322.1 457711.6 0 869037.5 0 483396.5 1207752.4 0 849779.3 0 0 687953.7 0 703495.7 0 0 850034.8 0 549207.5 1092702 1374262.1 0 0 878659 246075.8 0 0 635704 0 409464.2 1076318.4 443987.7 0 212285.9 0 0 0 0 0 0 0 0 2502950.7 856721.8 0 0 0 0 0 0 0 465590.1 0 0 0 0 0 0 0 0 0 2923780.4 0 0 0 147883.3 1409975 0 0 853407.4 1541415.2 0 775267.6 0 959659.3 631815.6 0 0 0 0 0 0 643796.1 0 0 727936.9 0 0 0 0 0 0 0 0 0 399030 0 0 0 889177.6 0 0 0 0 0 0 0 0 476120.5 0 0 0 0 0 683578.6 1624734.3 0 0 0 0 0 0 0 26236.4 0 0 0 0 0 0 3426289.2 0 0 0 0 1696873.7 0 0 0 0 0 0 0 0 268627 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1779138.7 968732.3 0 2698849.4 747913.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41797.6 0 0 1490021.3 0 0 0 0 1062463.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.5521_93.8 C04839 3-O-(36-Anhydro-alpha-D-galactopyranosyl)-D-galactose 4-O-sulfate M+H+NH4 Unique NA 211.5521 93.8 4 211.9343_118 0 0 0 0 0 4622094.6 3720776.1 0 0 1776284.4 0 7291628 0 2402543.2 2792808.4 2688305.4 2580545.8 2651362.5 0 0 6416516.4 2568979.2 2560508.9 2651351.2 0 0 0 1944490.3 0 3366927 3198171.6 3523029.3 3850907.5 2232675.5 3976141 0 3360944.9 0 0 2326611.4 0 2550303.4 9610731.1 0 4782385 2125060.6 0 3510980.8 0 0 0 0 0 0 0 0 3587109.9 0 3903346.4 0 3411784.2 2181913.4 2716246.8 0 2769829.6 0 2285986.8 7350162.8 0 0 2644455.3 0 0 2090173.3 0 0 1989896.1 0 0 2800686.4 0 0 2482383.4 3222343.2 3981703 2109313.8 5264426.3 2214464.1 0 2496639.1 2354457.9 0 0 3748445.5 9462434.2 0 0 0 0 0 0 0 1860224.8 0 0 0 0 0 4290813 0 3997939.2 0 6368370.9 0 0 4417959 3705031.5 1417770.4 0 2307731.7 4855455.5 5706386.1 2984531.8 0 1859759.8 1943766.9 2571464.2 0 7429160.4 0 1698307.7 0 0 1906634.7 0 3044491.7 0 0 2462999.9 4499615.3 2426730.7 2072251.1 2871493.7 0 2537340.2 0 0 0 0 4866595 3536599.9 0 2002179 1172982.2 4097764.4 3641607.7 2840857.5 5024935.9 0 3130625 0 2211115.9 2798458.8 0 3834762.5 2545749.3 0 7058330.6 1236500.9 5230918.1 0 3607387.3 2318441.1 0 0 0 1779732.9 0 0 0 0 0 0 0 0 0 0 0 0 3502725.5 0 0 0 0 0 2401652.7 5083384.8 0 0 0 0 0 0 4286471.9 0 0 3788711.5 0 0 0 0 0 2958500.2 0 0 2208080.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2358080.5 0 0 0 3908240.4 0 0 0 3868112.5 1826410.9 0 4668232.7 0 0 0 0 0 211.9343_118 - - - - - 211.9343 118 4 211.9464_82.7 506219 467170.3 377823.2 424576.5 396091.7 1126422.8 498979.1 711924.3 1657595.2 480575.8 801824.7 528367.2 399039.8 599766.3 717649.7 464248.6 394279.5 415643.9 1345556.2 1581133.2 441011.7 694199.9 382637.7 622209.9 1021188.6 1156776.3 164432.3 711121 1438615.2 421127.8 778306 655802.6 868887.7 751014.3 1654788.7 1054038.2 444272.2 413823.3 940851.7 325282.6 1168482.8 417132.5 968166.5 784733 1160864.2 1175416.6 617632.8 1100207.5 806882.4 502063 1551849.6 784904.9 87953 1063450.8 1339643.8 1111013.1 1301462.9 1305656 938342.7 952096.4 440393 763861.5 1188493.5 867609.8 870610.2 536492 1052814.1 781474.8 1853373.9 0 950869.4 386432.4 781570.2 1254707 481391.7 119135.8 639986.5 843385.6 521782.6 714479.5 1731693.2 1079616.7 909166.4 347795.2 594527.1 740609.5 391531.4 514984.7 341017.9 284280.5 827911.6 1122575.3 313585.3 916761 533959.5 517575.9 794392.9 223823.8 661152.2 127455 224655.9 519945.1 294792.2 1591860.2 1144914.5 780501 1014803.2 483493.3 1178499.3 1259097.6 1581326.7 925981.8 1210212.2 1066116.7 477727 1057140.9 499557.3 220593 801937 956397.4 552682.1 709172.9 206520.2 514537.6 838834.4 450212.5 1261163.5 820282 526823 722824.5 240890.5 944232.6 389235.1 603325.9 427645 796888.6 582540.7 1791037.8 795512.4 468912.1 694310.1 524515.1 1166880.5 289495.3 732902.6 0 0 1240312.3 0 736545.4 245628.1 720476.4 757548.1 696203.1 581244.1 730878.3 804118.1 853006.8 854185.4 498755.5 1102825 277629.8 324214.4 684483.5 803836.8 919737.5 205060.7 714590.1 581831.1 669656 1844704.7 457383.1 667087.4 0 217395.9 144694 1292227.5 719682 657604.8 899453.4 1570075.7 710213.9 1538756.2 837351 456227.3 258365.8 1275137.5 629171.5 1036257.4 814545.9 547007 539247.1 1141277.2 534817.9 627868.7 937611.3 1659370.5 0 1092642.7 1315423.8 0 0 682598.8 1428755.5 530707.1 897640.5 1194846.2 1087420.4 1095478.3 244638.5 702511.9 726404.6 565268.4 578748.8 242951 1265396.6 764949.4 1156831.6 689821.8 981669.9 155954.9 798340.9 0 987004.1 662247.6 403235.1 934281.4 667907.4 716810.7 936117.5 255068 376788.5 401496.5 249853.1 1506174.6 947612.5 237962.4 1168181.6 399433.3 478066.6 534724.4 1712873.2 887532.4 1226098.5 719140.8 1646406.5 418440.1 211.9464_82.7 - - - - - 211.9464 82.7 4 211.9618_70.2 0 0 0 0 1581112.2 0 51876.9 446938.1 443218.4 723413.8 0 1187089.9 0 511254.3 0 0 559549.1 1868340.4 0 0 0 6361894.8 0 1992574.4 0 0 0 3110240.8 0 7209321.7 0 1380163.6 3634581.1 0 0 0 9549313.3 0 0 0 0 0 0 0 0 0 0 0 0 2408458 0 0 0 0 0 578963.1 379683.9 0 451307.5 491785.6 0 0 539936.5 0 428807.4 0 446372.8 0 1635964.5 0 2098781.6 813341.6 485110.7 537576.4 0 0 0 0 0 1741996.5 0 0 0 0 1193015 0 2259621.2 0 486553.1 1211416.8 385784 0 497021.7 410348.4 2226128.9 0 1693076 0 0 16363173.6 0 0 0 0 0 0 580603.8 0 1408705.5 0 0 0 778089.5 259361.3 0 0 0 2629466.5 0 335819.4 0 975392.4 376101 0 0 4537082.6 0 187045 3439261 229169 69768.5 0 1012027.4 798898.7 0 4246141.7 0 0 0 0 0 0 0 143533.3 332530.9 0 0 0 0 0 0 0 0 0 294813.8 2282192.9 0 145681.8 0 457040.1 0 788067.2 140751.3 0 1241925.7 10167208.2 0 225218.9 194925.6 614908.3 0 644371.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2536106.8 0 0 0 0 0 0 0 0 0 0 386970 484625.5 0 0 69727.3 0 0 0 0 0 0 0 0 0 0 0 1069011.4 0 174651.7 193382.7 0 0 0 0 0 0 0 0 0 0 709565.4 957279.1 0 0 0 0 0 1673260.3 7861753.6 0 0 0 0 0 0 211.9618_70.2 - - - - - 211.9618 70.2 4 211.9802_118.4 2854548.3 3703939.3 3520856 2698372.8 3001163 3002677.7 2831195.8 1794041.7 2948838.1 2077812.7 2471268.8 2490643.4 1816463.3 1669050.7 2329840.4 1898561.3 3872006.4 2165652.2 2181277.9 1235472.5 4889808.5 2133996.1 2434067.1 2787376.3 5472061.6 4028482.8 2846350.8 2479836.5 0 5535762.4 2794608 859036 1976413.1 2433516.8 3802007.3 2263464.4 2235080 2567366.7 2583131 3843023.7 2034518.7 2273650.9 0 1626525.9 1522552 1075619.9 2193918 3817780.8 2743893.4 3347572.7 7885701.9 5539742.4 5157308.1 4231690.8 2098917.6 3967753.1 2078946.8 1547658.6 3097976.9 1791447.2 2589518.6 3942147.9 1775341.2 1654448.6 2062217.8 0 3348200.8 2461548.6 4095640.9 2337153.8 1633917.4 2208258.9 2175900.1 1950064 5210389.5 2660709.1 1829866 2168233.4 3401934.6 2304474.4 2687166 1902855.6 2490262.3 1872000.4 1842697.1 2208028.9 2939411.2 2619502.2 2004849.6 3332214.5 1667830.9 2071306 2640784.9 1298958.4 2349266.5 2298908.9 3274761.1 4790265.8 3507881.5 7780661.8 6283552.5 3755704.5 4265970 2129678.8 1898078 2211153.2 2012148.7 1426951.1 2175868.3 2459349.2 2274891.9 1891900.1 2710648.8 2216418.1 1279900 1784457.4 1960329.7 2650247.1 2125377.3 2092502.4 3634951.1 2136670.3 3796286.4 3263524.7 2146920.6 1959787.7 4320211.3 1502851.7 3378524.1 2083535 2324426.6 1797685 2775862.7 2036765.9 2243409.4 3356118.5 2059726.9 3897563.7 2305209.1 2729722.6 2259437 2916653.7 2844857.9 2257296.4 2162297.7 1756428.6 5673750.6 3412838.7 7682980.9 1969436.2 3406260.3 2638044.7 2673007.8 1654141.1 2158859.9 2644848.3 2068818.4 3156832 2852116.8 1626286.7 2072140.4 3920275 2292191.3 1729562.3 3800892.3 2221350.4 3851043.6 2261591.3 2601926.7 4208040.2 2947609 2136299.4 8501258.6 3634680.6 3012807.6 2330788.9 1973952.1 1863366.7 2094983.4 2398836.5 1602869.8 2812728.8 1888845.5 2187998.5 2071858 2804406 2648154.5 2012941.2 1542718.9 3654858.1 2573292.8 2206775 3012510.5 1968888 0 2535485.3 4346036.7 3184088.8 6844901.8 5632847 5064150.3 4781503.5 6170932.7 0 2289595.9 1943244.4 2159088.4 1596974.8 0 2103508.9 1877630.6 4269212.1 1927189.6 2566213.6 2217543.8 1835034.6 2378574.9 2310296.7 1711010.6 2274415.4 2883920.6 1847512.6 4041227.5 5990975.6 2573866.7 2172864.3 1316982.4 2727804.5 1574132.5 1904090.7 2227631.2 2685067.8 1558991.3 2031720.1 4172516.8 3109056.8 3044396.4 2602964.9 1833967.6 1774732.2 2629703.6 0 2030339.5 4243755.2 2959942.9 3965087.9 2636297.7 211.9802_118.4 C19166 Benzotrichloride M+NH4 Unique NA 211.9802 118.4 4 211.9843_214.6 0 3158479.7 2937693.6 3650102.1 2028445.7 0 0 2521137.9 4097317.6 0 2274219.2 1104411.5 0 0 0 1952962.1 7998524.7 0 2956192.4 0 2655721 0 2674295.7 0 0 4207256 8228109.9 0 2599530.3 0 0 0 5032949.7 0 4495850.2 0 1731781 2905661 0 3753331.6 0 0 0 7416318.8 3189527 3195283.7 4985465.3 6998761.3 12035818.6 1252864.1 2876956 1546864.6 533239.1 2620459.5 1703780.3 5947341.5 2976948.3 2666727.2 6722596.2 1464755.8 5160291.4 1885480.7 4397174.9 2548044.2 5317717.5 1891981.3 4735654 3222319.9 4881900.8 3382649.4 3108751.2 1968949.7 3325763.6 2273634.6 2198614.4 2771458.9 2569279.6 2569590.2 1949219.7 3073935.5 4207148.6 4503100.3 2428532.7 3876762.4 6104382.5 3164317.6 2962179.6 4328766.6 2566056.5 2971458.6 28819126.2 10539875.6 2810210.3 8383208.6 1175379.5 3738148.4 2462093.3 1578714.2 1926369.3 1527943.9 1207698.8 1035405.9 1001041.7 1962268 1537486.1 1602127 2351668.4 1898317.2 22934453.9 8540636.2 1385055.5 5532895.8 4312884.3 5336658.8 1945346.7 1978157.5 11438873.3 12790661.2 1314667.9 10761425 14163575.8 9017970.5 0 1809449.2 1591452.9 6194968.3 2724742.1 2936304.2 795761.8 2064281.4 5004257.4 1535572.3 2723502.6 4538803 9250896.9 13604686.2 5496382.5 1965377.9 4210792.5 2026222.2 1828609.8 0 1958740.7 2676691.1 773056.6 3603311.8 522499.4 1164770.5 1297129.6 11672365.7 940038.1 471562.7 0 11206763 0 0 12653684.4 7205973.7 0 3630881.1 5372847.9 4911899.3 14378853.3 8079177.9 3668689.6 2558553.8 10464020.3 3157532.2 6050136.6 18789180.8 6868371.5 6627756.2 5608914 22177.5 6123981.7 1942776.3 981991.5 0 5099972.8 11194898.1 497264.9 0 5490646.7 320806.9 5594720.1 4712370 0 3854573.7 35310.6 5495261.6 2468179.8 911585.2 1120705.2 3412105.5 1490466.3 4129732.8 0 4331774.3 0 1389154 2163018.4 4410910.3 2715507.9 28319432.9 2197399.2 5178090.3 16337244.5 2377586.6 2448051.2 3016560.8 2471555.5 1654920.2 3468790.4 1638013.9 1468085 1381929.1 2376619.6 2580472.3 4081745.2 1655030.8 8893590.7 2604157.5 1562241.4 1053154.9 2367363.4 2748888.8 12906446.4 4398024.8 8845751.3 1788460.3 7902629.6 3181395.9 3883189.2 5793211 2003392.2 4590228.6 4752543.9 2646302.4 2220727.9 4488169.3 4896000.2 0 5304722.3 2958493.7 4317701 1487307.5 6300391.8 211.9843_214.6 - - - - - 211.9843 214.6 4 211.9875_135 2859073.6 0 0 0 1360045.9 1999396.7 0 458382.4 157263.7 710199.4 1443872.8 431994.9 0 0 1122335.3 651220.9 0 0 0 0 753802.3 192636.2 0 2540255.6 1912923.1 0 0 1573605.8 0 0 0 0 0 0 1415969.6 0 0 0 120053.5 60907.8 0 1897556.1 628623.8 1281648.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1925361.9 590642.2 949279.3 1668585.7 452014.8 690707.5 2708291.3 1601966.4 2766579.2 1101154.1 0 782016.3 0 0 531396.7 0 0 1527495 0 0 790838.4 852946.5 508842.1 483995.1 0 19876.8 0 0 0 0 0 2623800 0 294943.3 0 0 0 124491.5 0 0 0 0 0 0 0 0 0 928377.3 0 0 0 1245884 0 0 0 0 0 0 0 1671001.7 0 0 558860.3 465519.9 0 0 0 0 775268.4 0 0 3878987.2 0 0 886626.7 0 0 0 0 0 0 0 0 609220.9 0 0 0 0 0 0 0 0 0 0 0 1458976.7 0 0 0 0 0 0 0 0 0 0 1067557.9 0 0 0 0 0 362785.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2969826 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 764069.7 0 0 0 0 2298580.8 0 360478.4 0 0 0 0 0 0 205282.5 0 0 0 0 0 0 0 0 0 0 0 643670.4 672446.4 0 0 0 0 0 0 0 0 0 0 0 0 211.9875_135 - - - - - 211.9875 135 4 212.0117_69.9 0 0 0 0 260352.2 2966028.1 0 555735.1 0 1655537.9 0 0 0 0 0 990403.8 3462928.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181861.2 2826486.2 0 0 4696572 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190001.4 1191749 0 0 0 0 0 1271949.5 2181579.7 0 0 0 0 0 0 868300.4 1109433.1 370984.6 1327178.9 0 0 446031.8 1410489.5 0 7824215 0 0 271061.3 372335.9 0 0 1335358.6 0 0 0 0 0 0 0 0 0 432819.6 0 0 0 786803 0 0 0 0 0 0 0 0 0 714401.1 0 323626.5 0 0 0 2652885.1 0 0 0 0 0 0 0 0 0 0 0 0 0 406755.1 0 0 0 0 0 1137729.6 790048.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252582.3 0 0 0 0 0 0 0 2103046.5 0 0 0 0 0 0 0 0 0 0 0 0 1670112.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 852813.9 0 0 0 0 0 0 0 0 0 352618.7 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 0 212.0117_69.9 C00018;C18821 Pyridoxal phosphate;Pyridoxal 5-phosphate;Pyridoxal 5-phosphate;PLP;Diclosulam M+H-2H2O;M+H+NH4 Multiple InChIKey=NGVDGCNFYWLIFO-UHFFFAOYSA-N;NA 212.0117 69.9 4;4 212.0197_82.7 0 0 0 0 6541261.8 4586817.8 5322901.8 0 0 4943351.3 8493203.3 7016792.1 263610.2 2901535.8 0 693478.3 777480.8 0 619169.9 2112113.5 561311.9 2079495.9 0 26728.9 0 105614.2 0 0 10571662.6 391688.2 911060.2 1851512.8 1469079.4 0 3340099.4 1117385.9 651466 339258.5 1334149.2 12279083 171840.3 436481.5 897408 884734.5 334681.9 4024309 826587.1 1165157.9 1690244.3 3701653 445029.2 6567593.3 51943.1 1721404.6 235429.7 285161.4 606452.6 1835902.6 465471.4 9085437.3 0 480045.5 432886.2 1468170.8 743045.1 1417921.1 5070702 294706.6 9243496.8 1128050.2 901174.2 61525.9 119010.7 5526210.1 404638 558345.9 4526014.4 1147812.5 11492916.3 8796843.3 2093562.6 6786105.6 7114389.3 486261.1 1189230.7 855251.4 1322022.2 95041.9 726729.8 921472.4 6756954.6 487798 0 652091.5 2510994.6 614908.7 97334.8 195903 985297.2 1688446.8 2578460.4 2728920.4 1772254.9 2713950.2 1370705.1 1185920.3 3592168.2 2526053.3 2260204.6 2676998.4 544038.4 1997255.9 546960.4 388354.3 490168.1 1026829.9 527544.7 602911.5 335005.8 816095.9 819237.2 695754.1 464442.9 1309629.3 2407671 536228.3 0 524045.6 1044265.8 1804431.1 601858.1 1082094 870158.2 1578108.1 0 14526040.2 383631.5 0 1771081.6 453740.4 567381 13384252.3 766755.1 722833.6 0 914681.6 0 2343992.9 1927984.4 0 0 0 0 248956.2 1208633.2 541783.1 1954767 368106.2 0 4246240.7 0 1199984.6 132782.2 1252742.3 1048887.6 4056340.5 6578137.5 1689148.5 309623.5 723055.6 1164218.5 3649381.2 0 0 0 375447.1 3937329.2 1837863.6 381570.5 4589172.6 10180540.1 0 1225140.9 436658.4 771640.3 937363.1 1745771.6 0 0 0 978007 1182051.3 0 685043.4 470220.7 434148.2 0 0 0 0 0 0 2386301.4 846705.2 7240869.6 1999960.3 544621.2 2436471.7 6826206.2 0 6835944.6 3403333.2 1623274.6 380855.1 331280.5 559731.8 264678.2 0 0 352519.9 354542.6 3099119.9 0 0 0 0 1595199 0 379680.5 2523341.7 1543767 0 39303.4 83290.4 0 43890.1 1372713.2 190038.9 0 197071.7 7542186.2 2486653.6 481133 0 0 0 8511559.4 212.0197_82.7 C11727 Chloramphenicol succinate M+2H Unique NA 212.0197 82.7 4 212.0198_28.1 0 0 0 0 4702805.6 0 0 5357121.9 6525505.8 0 0 0 5264017.3 0 6087166.2 8602586.1 2276530.2 3678297.6 65983372.9 75612318.9 9415078.6 2281687.1 0 3065749.2 9580974.1 0 0 5150287.7 0 8047298 4715145.3 3411087.2 0 7981983.1 0 4901286.3 2125143.2 4508167.4 0 0 5105801.4 3779244.9 9297677.6 4744505.7 3591422.6 0 26243802.1 2156408 0 0 0 0 0 0 3083711.2 6477070.8 2307320.6 0 2200836.1 14895075.8 3384392.5 5216223.6 4746783.2 5518222.6 3470637.4 19441361.6 0 0 0 82553878.9 3105485.3 9694919.9 22231558.3 7379053.3 0 0 122083.1 9582899.7 0 0 0 0 0 0 0 0 0 0 7081435.2 0 0 10843816 0 3342698.2 0 0 20229901.9 0 0 0 0 0 0 4207949.4 5290851.1 13140790.5 18821696.2 8418961.1 0 7567072.5 928728.5 2774200 372790.8 2890829.8 1413744.7 0 7439724.3 2422346.8 1125715.1 16229341.8 2287799.1 0 6532455.9 0 0 14807817.9 0 2072434.7 1818168.7 67556798 1196211.9 63727531.2 1789085.3 16490174.4 0 7134453.9 0 0 34764231 816560.9 0 0 5962362 4497098.8 0 13140951.7 0 0 0 0 0 0 0 3041000.8 9206379 1777427.8 16577203 12855282.3 0 8382584.6 0 192006.7 4928588 6350073.9 293529.5 0 0 14361789.5 1917192.7 6261216.8 7089459 0 6837670.7 0 0 2712125.1 4042165.1 5456985.2 0 0 1733089.4 0 13066155.3 7148858.3 20245793.1 7335392.7 2696286.4 0 0 0 10027539 4411284.6 0 9526824 92447438.6 2208223.7 0 0 0 0 0 0 0 3785332.5 0 0 2424200.8 3443395.2 0 0 0 671325.7 3706922.6 2738231.4 0 1538736.5 0 0 0 0 16809038.4 1219119 0 0 0 0 60147191.1 0 0 13202798.5 0 14237182.6 0 0 0 0 5448974.9 0 0 1846597.7 0 46487731.8 8029456.7 0 0 0 0 212.0198_28.1 C11727 Chloramphenicol succinate M+2H Unique NA 212.0198 28.1 4 212.0323_287.1 2525689.1 3136676.3 2359690.6 2071355.9 1966890.1 1588602.2 2088078.7 1704155.1 2189608.8 2042554.6 1717765.8 2165834.7 1883418 1668793.5 1290270.7 1825936.3 1674893 1865373.9 1269566.4 1861711.2 2444059.7 1470970.5 1551799.4 1902475.1 1519885.1 2510403.8 2277540.6 1705260.1 2083502.5 2134973.2 2044366.2 1878751 1727124.4 1900778.9 1987936 2056006.2 2007493.3 1836829.4 1982794.3 1757495.4 1447538.6 1857588.7 1630569.7 1942520.9 1594859.9 1546411.3 2068479.2 2141239.9 2539936.5 2405289.8 1800462.5 1655325.3 1836047.9 2295377.9 2166410.6 2680015.3 2056690.6 1779333.5 2006491.5 2432535.2 2147248.7 2121555.1 1499945.3 1999087.4 1702835.7 2583653.6 2027311.3 1519770 2070207 1553300.6 1789729.4 2121548.7 2180623.4 1524698.3 1690470.6 1881572.6 1983747.2 1395632.5 1700839.6 1162274.6 1399509.4 1481272.5 2015330.2 2382892 2212293.2 1768670.2 2260741.2 1988252.7 1786433.3 1993526.1 1907138.7 2458685.5 1571993.1 1879603.8 2293761 1208956.6 1960500.4 2100481.4 1657417.2 1991179.3 1692932.5 1651074.4 1718032 2166118.3 1555292.9 1632750.8 2307923.7 1528489.3 1797162 1732349.8 1287817.2 2177452.8 1184256.7 1742011.9 1801338.9 1891542.3 1839643.3 2395064.1 1999694.9 2526763.5 1674362.6 1801385.8 1838797.2 1569982.1 2266523.6 2156484.9 1509249 2004774.5 1664267.1 1894472 2277723.6 2133170.3 2032402.6 2126173.8 1785163 1590676.9 1454370.8 2394181.5 1967238.4 2297891.4 1546285.7 2143035.5 2252459.1 1589425.3 1949424.6 1662343.8 2635287.5 1754025.8 2674032.1 2000544.7 1920227.8 1919769.7 1910683.3 1625275.3 2257992.5 2110827.6 2530364 2383236.4 2259657.4 2025166.9 1905669.3 2293222.3 2301545.4 1991741.5 2409975.9 1939922.9 1781099.8 2489637.1 2491363.7 2043097.4 1154534.3 1985500.8 1680235.5 2274285.2 2059850.9 1834480 1944573.7 1969638.3 1845312.6 1857251 1828635.4 1800509.3 1842825.1 1599077.9 933303.4 2284151.6 2176357.5 1452010.6 2224733.2 1624135.8 1655410.1 2043011.1 2003636.3 2202014.2 1962248.4 1302731 1289242.7 1477081.8 1546396 1161274.6 1982636 2020396.8 1269626.7 1272721 2218711.1 1765244.6 2171627.3 1783901.8 1929359.5 1336684.4 2150241.3 2143164.3 1905360.3 2337826.8 1742306.2 1856480 1437605.9 1937290.8 2048668.7 1977122.9 2133332.8 1824805.4 1266616.7 2177191.8 1976396.3 2196437.6 2096976.4 2163706.1 1756611 1536290.3 2105926.2 1987404.4 2172237.8 1736072.2 1019357.6 2348729.7 2375985.3 2036824.9 1452689.2 1924209 1351424.4 2270010.6 2294174 1738329.7 2430746 2020449.1 2026151.9 212.0323_287.1 C00354;C00665;C01220;C01231;C03090;C03693;C03785;C04062;C04063;C04064;C04461;C05378;C12836;C13967 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;5-Phosphoribosylamine;5-Phospho-beta-D-ribosylamine;5-Phospho-D-ribosylamine;5-Phosphoribosyl-1-amine;D-Mannose 16-bisphosphate;D-Tagatose 16-bisphosphate;D-myo-Inositol 13-bisphosphate;1D-myo-Inositol 13-bisphosphate;myo-Inositol 13-bisphosphate;Inositol 13-bisphosphate;D-myo-Inositol 34-bisphosphate;1D-myo-Inositol 34-bisphosphate;Inositol 34-bisphosphate;D-myo-Inositol 45-bisphosphate;N-Acetyl-D-glucosamine 16-bisphosphate;N-Acetyl-alpha-D-glucosamine 16-bisphosphate;beta-D-Fructose 16-bisphosphate;2-Chloro-3-oxoadipate;Carbenicillin sodium;Carbenicillin disodium M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+H-H2O;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+ACN+2H;M+2ACN+2H;M+NH4;M+2H Multiple InChIKey=RNBGYGVWRKECFJ-ZXXMMSQZSA-N;InChIKey=YXWOAJXNVLXPMU-ZXXMMSQZSA-N;InChIKey=PELZSPZCXGTUMR-RTPHHQFDSA-N;InChIKey=RWHOZGRAXYWRNX-VFUOTHLCSA-N;InChIKey=SKCBPEVYGOQGJN-TXICZTDVSA-N;NA;InChIKey=RNBGYGVWRKECFJ-OEXCPVAWSA-N;InChIKey=PUVHMWJJTITUGO-FICORBCRSA-N;InChIKey=MCKAJXMRULSUKI-CNWJWELYSA-N;NA;NA;InChIKey=RNBGYGVWRKECFJ-HWPJYKIINA-N;NA;NA 212.0323 287.1 4;4;4;4;4;4;4;4;4;4;4;4;4;4 212.033_105.2 6545877 13301245.3 10370682.2 10492433.6 7166592.1 6352167.5 4602780.5 5692367.9 6903770.9 6465720.6 5842101.3 5289885 7807598.3 6148738.7 7887257 6591349 6887554.2 7175313.1 6455604.7 7021624 6187549.2 6971326.7 6510250.7 6750443.2 7009353.6 9047606.5 13236617.4 2541297.3 5506664.1 5109685.4 9141089.3 6023677.8 5735564.3 6955879.3 6569807.5 6591329.8 6279842.7 7717739.9 4710403.6 4955424.3 5443074.6 5130651.2 5933391.3 6148643.8 5504494.3 6867680.4 6832971.6 7019803.9 8832923.3 7367077.5 15318800.7 9032839 17620255 2332990.9 5616610.4 6395564.6 7202628.6 6311505.2 6206928.6 6910269.6 6181262 6178836.1 4596804.7 6232073.1 6030880.8 6657265.8 6568542.1 6875344.7 7519608.8 6612947.9 6406404.7 6797751.9 6145415.1 6246880.1 9228291 12631937.5 6119318.5 6897629.1 6322078.5 6094657.8 6658468.3 6243219.5 5975597.5 6331263.9 6625105.1 6070636.4 6148825.3 6409067.5 6752127.4 6227710.2 6823297 6005143.7 7172606.4 4935188.5 6421739.9 6390873.2 6120160.2 10182454 9819333.5 12660666 10249910 11036607.3 11126787 7054826.3 6148689.1 7031157.2 6571919.2 2563342.8 6273504 6591442.1 5730121.5 4093662.5 7755948.6 7141006 6573952.5 6299292.6 6793921.8 5767629.2 4371709.7 6939543.7 6321750.7 5955885.2 6433962.7 10013549.9 6167183.2 6084225.9 5587328 5766903.8 6431322.9 7046960.7 7186587.4 6367381.1 6447673.2 6760015 6540419.8 3754069.2 6767822.4 5691653.8 6365959.7 6277479.7 6048308.1 6502871.5 7223750.5 7069526.6 6210341.7 7024553.8 8720571.7 12032182.7 16339934.2 5498193.7 4504205.4 6630571.9 2491942.9 6432688.6 6830455.6 6330546.6 3464759.4 6625884.3 7758715.5 5998101.8 7290492.8 7171405 8849242.3 7100012.2 6424625.9 7203100.7 6562172.5 7646208.7 6647966.8 4211860.1 7224674.3 3074297.2 6887018.3 13679941.9 7600753.2 7808618.5 7486162.7 6645609.5 6797691.7 6160905 6101185.4 7283540.4 7072721.8 7011556.1 7459626.9 7843169.1 6283257.3 7418810.5 3781371.3 6837085.1 6741022.9 7275203.6 8349218.7 7555782.5 7726865.3 6676375.4 10823815.3 8138468.6 14693618.9 14043912 10353807.5 10245677.7 6900061 4983356.6 7552612.6 4938935.7 7375354.2 7245411.4 5414080.7 5215366.2 6234817.6 4347689.3 6150330.1 7151186.8 5274147.1 6232143.9 6776326.1 4924634.7 6801432.8 7106290.6 6114758.5 6817035 13273202.1 15110176.9 6830681.9 6770764.1 6611971.1 6426283.6 6985167.4 7233330.2 7309832.7 3730386.3 6764480.4 5165309.2 7053610 5014260.9 6770758.3 5124534.4 6992172.6 7285330.9 6526792.3 6109606.5 7077030.6 7612772.8 8314732.6 10402487.5 6236127.4 212.033_105.2 C00354;C00665;C01220;C01231;C03090;C03693;C03785;C04062;C04063;C04064;C04461;C05378;C12836;C13967 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;5-Phosphoribosylamine;5-Phospho-beta-D-ribosylamine;5-Phospho-D-ribosylamine;5-Phosphoribosyl-1-amine;D-Mannose 16-bisphosphate;D-Tagatose 16-bisphosphate;D-myo-Inositol 13-bisphosphate;1D-myo-Inositol 13-bisphosphate;myo-Inositol 13-bisphosphate;Inositol 13-bisphosphate;D-myo-Inositol 34-bisphosphate;1D-myo-Inositol 34-bisphosphate;Inositol 34-bisphosphate;D-myo-Inositol 45-bisphosphate;N-Acetyl-D-glucosamine 16-bisphosphate;N-Acetyl-alpha-D-glucosamine 16-bisphosphate;beta-D-Fructose 16-bisphosphate;2-Chloro-3-oxoadipate;Carbenicillin sodium;Carbenicillin disodium M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+H-H2O;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+ACN+2H;M+2ACN+2H;M+NH4;M+2H Multiple InChIKey=RNBGYGVWRKECFJ-ZXXMMSQZSA-N;InChIKey=YXWOAJXNVLXPMU-ZXXMMSQZSA-N;InChIKey=PELZSPZCXGTUMR-RTPHHQFDSA-N;InChIKey=RWHOZGRAXYWRNX-VFUOTHLCSA-N;InChIKey=SKCBPEVYGOQGJN-TXICZTDVSA-N;NA;InChIKey=RNBGYGVWRKECFJ-OEXCPVAWSA-N;InChIKey=PUVHMWJJTITUGO-FICORBCRSA-N;InChIKey=MCKAJXMRULSUKI-CNWJWELYSA-N;NA;NA;InChIKey=RNBGYGVWRKECFJ-HWPJYKIINA-N;NA;NA 212.033 105.2 4;4;4;4;4;4;4;4;4;4;4;4;4;4 212.0739_52.6 611982 761750 0 0 2954910.4 1108744.4 2881181.7 3341601.1 628140.1 1194637.9 0 1149874.6 2181087.4 3385010.6 822197.5 2661686 711540.9 1650313 1508861.1 913406 1730383.8 984771.4 1624632.6 6565241.6 1088297.9 0 0 0 1281457.1 2390979.6 2316854.2 1722259.6 690677.7 0 1651557 662366.4 4297863.1 2147043.1 0 2741934.7 2454572 998772.8 858609.6 8518750.5 793940.8 1169734.6 1888693.2 894361.3 0 0 1750097.2 2811536.3 0 0 499788.8 841295 3200113 2056337.2 938230 1003063.4 1497098.7 0 0 0 2528735.9 3335609.7 839507.7 0 922081.3 1671289.8 5929731.9 0 863969.9 467142.2 0 0 6687929.4 0 1400917.1 4202284.6 0 1279613.3 1016387.4 2288681.3 592380.1 1287764.8 600536.4 1604920.8 1429262.5 3633255.7 0 1729290.3 0 0 613087.4 727543.3 867126.5 0 0 1073327.6 885565.9 5146588 0 1356628.9 673945.6 1165580.5 2999221 1121413.6 2404862.2 1798370.2 606592.1 1019233.5 1104421.6 3113773.5 715035.2 1247540.7 1325269.9 2992988.9 2929933 846123.8 3758408 1105791.9 1061362.9 0 1138462.1 1187035.2 7309288.9 0 825520.8 721201.8 0 6909688.8 1762570.7 1751865.8 1432215.5 2906409.7 935839.4 0 5689049.1 1264810.9 793122.3 1725193.5 1709442.7 1545165.2 1300441.5 0 0 2626960 3157496.1 5215435.1 0 0 2711734 0 3747053.8 209616.6 430517.4 2611470.2 1903917 1497174.4 3473832.4 3324916.1 5904752.3 65838.9 2507466.2 2614785.6 3698017.2 159005.8 696558.8 543554.4 2705860.9 0 1033049.1 0 0 1271316.3 778589.6 2048500.3 2636479.8 1156461.5 808580.9 659827.5 235358.5 1008852.2 1823794.2 538163.3 2054015.8 2462790.3 2351930.4 5840554.1 162362.7 1744624.9 1146988 1642605.4 1402842.6 2818603.7 0 0 481555.9 3657882.1 0 0 642132.3 0 0 647938.2 2585756.2 0 585232.6 0 0 2000073.5 3182029.7 2006114.3 681966.5 0 816415 0 2744869.6 589315.7 2854469.6 323829 0 0 2238005 1217681.7 1517976.2 756202.8 881352 3560308.9 2994719.5 3419246.1 6113793 5736313.9 0 0 475061.9 1264054.1 1402651.6 447446.6 1035780.9 935955 4766639.1 0 0 1555094.5 419162 212.0739_52.6 C01421;C02887;C09206;C09264;C19137;C20677 Daphnin;Sinapoyl malate;Sinapoyl-(S)-malate;Cichoriin;Esculin;Esculoside;Bisthiosemi;N-(4-Coumaroyl)-L-homoserine lactone M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+NH4;M+H-2H2O Multiple NA;NA;InChIKey=WNBCMONIPIJTSB-UHFFFAOYNA-N;InChIKey=XHCADAYNFIFUHF-UHFFFAOYNA-N;NA;NA 212.0739 52.6 4;4;4;4;4;4 212.1004_73.1 1041543.6 839907.1 640478.8 693271.9 743333.1 607688 696573.5 342460.8 1904314.4 2994804.7 3615598 0 668453.7 1312899.4 1556153.4 1264077.1 528405.7 850760.5 1298160.6 711917 1282661 704922.2 647289.4 432515.2 718393.7 1014456.1 558922.9 0 1011538.5 1961920.5 657795.8 552409.3 985071.2 0 1610032.9 580500.8 415183.5 963596.3 0 922317.4 1162704.1 449044 1148606.3 553696.2 1232148.9 880823 285546.1 509665.1 685829.3 525558.9 1128011 2082495.8 1025108.7 1020593.3 457806.6 1291779.3 1160968.6 598793.6 1544567.5 1736356 802094.1 0 2219981.5 1307460.6 895686.3 2717939.6 989265.2 0 1059049.4 490629 490900.7 788585.3 532950.9 234582.6 711561.2 818533.3 0 1540527.4 1014180 2631424.3 1040076.1 1790210.7 1112407.9 539029.4 395045.4 720451.8 414233.5 575794.3 913341.3 105172.7 0 474065.2 0 2488068.4 566051.8 907788.4 461552.8 431335.8 425275.8 843408.6 815191.3 611095.5 630128.7 645255 845580.6 644629.9 1316704.1 902917 2493224.1 894364.9 1673808.4 624905.7 1047294.7 900471.2 580142.7 2398895.3 511181.8 0 1249538.7 456931 794948 1785068.3 548423.3 501352.9 714826.5 494240.9 1708089.8 0 414377.8 400595.4 0 1673995.4 777512.6 601785.8 772224.8 0 2633587.6 0 3250400.7 510158.3 1627864.3 845015.2 1693285.2 520800.5 666070.5 844690.8 1079729.9 1083661.3 1970162.5 1212610.2 1375361.5 0 732905.3 546609.6 2160696.9 105850.6 0 510099 560780.4 426965.8 2364339.3 771432 0 360630.8 1162423 1124255.8 303485.8 1171053.6 1140893.2 0 1065754.1 0 557542.8 1002124.6 232999 1866879.1 766885.2 343008.3 1205103.7 850683 1829272.6 692985.6 1010507.2 2140821.9 341156.9 1066144.5 1543942 2377142.8 1416811.7 1232041.4 746164.7 1330562.7 859512.7 345153.9 1677381.1 1413217.6 935688.3 661229.2 684832.1 798823 546999 570413.6 430123 0 0 409574.1 796593.8 0 660986.9 570300.6 708295.7 494817.4 1510323.4 1003324.7 1128391 1807409.8 682311.7 2317171.6 880251.5 1014244.1 450753.7 828572.6 680664.8 518517.2 1560124 3066861.7 1645272 907404.2 1533692.1 1512610.6 1504873.2 508173.2 366719.8 2627636.9 0 727847.2 964390.1 2667759.8 519280.3 721253.8 665818.7 1451970.4 264089 437081.9 442516.9 928311.9 619332.4 212.1004_73.1 C04698;C07768;C09753;C09832;C10418;C10616;C12200;C15509;C15510;C16416;C18023 Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside;Azelastine;Glepidotin B;6-Prenylnaringenin;574-Trihydroxy-6-prenylflavanone;5-Deoxykievitone;(-)-5-Deoxykievitone;()-Galbacin;(-)-6-Acetonyldihydrochelerythrine;6-Acetonyl-56-dihydrochelerythrine;Glyceocarpin;2-Dimethylallyl-(6aS11aS)-36a9-trihydroxypterocarpan;4-Glyceollidin;4-Dimethylallylglycinol;4-Dimethylallyl-(6aS11aS)-36a9-trihydroxypterocarpan;Desmethylxanthohumol;Sophoraflavanone B;Flavaprenin;8-Prenylnaringenin M+2ACN+2H;M+ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+H+NH4;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H Multiple NA;InChIKey=MBUVEWMHONZEQD-UHFFFAOYSA-N;NA;InChIKey=YHWNASRGLKJRJJ-UHFFFAOYNA-N;InChIKey=JIJYZALGIIQXKE-UHFFFAOYNA-N;NA;NA;NA;NA;InChIKey=FUSADYLVRMROPL-UXBLZVDNSA-N;NA 212.1004 73.1 4;4;4;4;4;4;4;4;4;4;4 212.1184_25.2 0 0 0 0 0 12409407.6 53948714.5 0 0 98542925 543196313.2 78141063.2 0 0 148753681.5 0 0 0 0 0 0 363991867.1 45802255.6 676872592.4 0 0 0 289664761.8 9213152 37094468 0 0 0 149968899.4 0 50160815.3 0 124312723.6 74326504.9 0 0 0 13788798.4 0 0 125035379.7 0 0 0 0 0 0 0 0 6520745.9 0 36146107.9 45591947 207591979.8 34166245.1 60613489 410442621.8 53864577.6 152378810.7 584052714.6 0 0 255419095.3 139639063.5 301956539.8 0 209194460.1 27104803 0 0 0 127530805.9 303122234.4 13738199.1 51581997.3 233501969.3 12962388.3 12267513.5 29588442.4 19155104.2 0 0 31531131.9 15225620.1 9714717.2 750242347.5 3266193.2 559640194.3 61693970.7 1784039.5 2496998.7 0 0 0 0 0 0 0 0 0 0 0 0 18304509.2 0 134670878.1 0 0 1587051.5 0 186903265.4 0 397983607.3 0 0 0 25813052.4 0 0 4596898.8 0 27959367.1 164741117.6 1581011 4084251.7 663941515.7 0 0 0 35479440.1 503248118.8 150058451.7 219625612.9 0 24619672.1 164034158.1 152946159.7 0 93255127.2 944200 0 0 0 0 0 0 0 6774065.9 467439484.7 38318636.8 92333.6 0 0 10060728 5724237.3 22475895.4 0 113385774.2 0 286306649.7 0 0 0 73841144 0 48921967.8 460048105.5 24054702.3 0 0 0 0 358526141.8 5638207.4 3327056.9 0 0 0 0 0 0 27707332 73119473.9 39696392.6 0 0 0 76150138.1 0 0 30227485.5 0 0 0 0 0 0 0 354593994.3 124779545.8 9988766.2 0 500145433.7 0 323084660.1 47986613.1 3824836.2 0 0 0 342597118.2 0 621065372.7 7318255.3 0 0 28373611 0 0 0 3647536 266875971.3 0 17072230.6 0 0 0 131235865.3 234720187.7 0 48330336.3 0 50783745.6 0 0 0 0 0 0 0 0 0 212.1184_25.2 C19306 Trp-P-1;3-Amino-14-dimethyl-5H-pyrido43-bindole M+H Unique InChIKey=LVTKHGUGBGNBPL-UHFFFAOYSA-N 212.1184 25.2 2 212.1491_19.9 11584894.6 9438670.9 7253351.6 5580148.1 5609854.7 5641341.6 5792841.3 6723373.1 6933287.3 54673731.4 493902124 6165744.3 6333851.4 6159719.6 84757408.7 6028450.1 6125235.7 6013996 6780367.7 6230937.8 8406476.1 6995035.6 5936787.5 296696064.5 6158774.5 9059869.4 8596581.8 402876307.9 7439395.1 6932233.2 6102193.4 6898719.2 5348693.4 6516658.3 5721761.8 7302694.1 5657927.9 5703823 7210725.1 7056245.1 5491868.9 6961317.3 7936468.2 8661476 7985209.3 5791465 5977456.3 5552062.2 8053601.6 8225358.7 10912558.1 0 0 0 0 0 0 0 119610798.9 0 0 238959024.9 0 37496443.6 500042489 0 0 149109800.3 0 174846284.7 0 54661935 0 0 0 0 111499846 167985944.9 0 0 202413567.6 0 0 0 0 0 0 0 0 0 0 0 325284411 0 0 0 0 0 0 0 7124142.8 5631170.4 5731051.1 4729212 5664148.6 4768406.5 4436902.8 6259473.5 4309854.5 5195934.9 46824369.1 6434311.6 4772462.5 4284941.2 6024565.3 58665610.8 5856122.1 121875330 6794039.4 4251288 4911676.8 4425063.3 4569539.3 5332657.7 4993175.8 4809325 4224106.2 52732424.4 6763724.1 4141050.6 625877159.1 5207155.7 4202758.6 6422899.4 4388360.6 290242748.5 96071180.4 4164920.8 4383392.1 4159184.2 51336094.1 6079279.8 5271625 4968016 4146892.4 4590033 3874965.6 4043710.5 6751504.1 6638318.6 6142823.2 5539260.9 5091553.9 387014721 5237969.2 5049756.6 5000561.4 4981364.4 5681501.4 5661966.5 5349242.5 5089954.6 53669237.8 6066393.8 123742747.7 5078711.6 5315287 5860474.8 5065637.8 5054550.1 5186121.4 383988330.4 6921034.3 5029398.7 7222739.4 5083975.2 6168481.8 300538604 4984954.3 12447117.7 4965942.7 6866684.8 6908858.9 5005255.6 6694831.7 6832401.9 5133022.8 7675117.8 5416442.7 5178457.2 5305936.3 6240652.5 5989019.4 7695131.6 5303463.5 12402005.8 5053182.2 5083906.3 10417920.4 999361.7 0 0 0 152314994.1 57621958 0 0 483758569.7 0 136580755 0 0 0 0 0 156876529.9 0 271863876.5 0 0 0 0 0 0 0 0 248437810.4 0 681317.7 0 0 0 0 108673928.6 0 0 0 0 0 0 0 0 0 0 0 552068.6 1074577.1 212.1491_19.9 C19098 Atraton M+H Unique NA 212.1491 19.9 3 212.1493_234.2 1869855 835634.1 1003132.9 1011217.9 654590.3 966140.1 947283.9 1127150.7 1119377 0 0 1017660.1 854772.3 721469.8 1297005.8 1017985 764619.8 705991.2 1032584.1 1681404.7 1177463.8 937444.1 1058192.1 660811.9 336598.4 955155.7 1288079.4 0 630106.2 918992.3 1209833.9 922227.9 859846.1 808294.9 873954.8 983800.5 768264.3 326096.9 515120.2 650503.6 1323762.3 721271.3 317566.1 559433.8 183472.3 735000.6 749009.8 1229082 1622740.7 1106458.8 810133.5 935252.5 941569.4 947575.5 972954.6 576861.9 1055546.5 489038.2 0 477457.2 678893.4 1177348.6 1168350.8 1194742.5 0 1052166.4 516343.6 0 555616.3 508462.2 1487037.2 1378069.7 1727635.6 861604.2 1207638.4 1189675.3 0 0 840576.7 444886 0 752970.7 1162689.6 1240348.1 1212241.1 613050.3 918505.6 777048.6 157041.8 957910.9 0 746296.5 0 762972.1 1254727.4 385349.1 792236.8 1182540.1 965121 1337007.2 2035642.9 1077272.4 1139481.5 987597.7 1717642.2 1842871.2 1315402.6 1128360.8 537526.1 439130 1230557.8 550861.7 929788.3 747491.7 583682.3 293747.9 715584.3 955842.5 734332.3 1103890.4 1269205.4 625976 1008235.3 985832.6 982673.7 599327.5 710929.5 754144.6 612652.9 897894.4 0 687077.2 965890.2 841422.4 783081.9 0 1034167.2 796594 1229470.1 1045872.7 1277352.7 542454.2 848811.9 693841.7 923497.8 892152.4 767297.7 649146.4 817725.2 931042.5 862014.4 704243.8 949787.2 0 991680.8 567986.4 1005619.7 880272.4 798425.5 1319935.4 900272.9 928908.5 567237.8 193391.4 722348.3 721543.8 996791.2 377756.6 826488.5 926683.4 1399914.8 0 1356479.8 1183538.2 572844.7 828573 492758.4 0 833496.7 954180.4 1088428.4 1238059.4 356282.2 1212445.5 1014422.6 1070585.4 649188.3 1207856.3 931096.2 681024.7 1483797.9 383261.5 1338784.1 537968.1 588654.3 0 1106403.7 1220654 1796198.4 1460194.4 931207.7 926716.3 591546.2 0 1180135.2 1214729.3 960903.6 0 991555.1 669289.2 1123856.8 629401.3 550644.4 1275178.1 248325.6 205812.8 885796.4 1034039 1156476 571168.4 1035710.6 690501.6 1378851.6 1270065 1580413 1323337.8 1256876.1 423619.9 1184554.1 425852.9 771486.5 751962.2 1260104.3 1099927.7 1028077.8 1117147.2 948487.5 555344.2 875475.7 764036.4 642372.1 742960.4 1057633.2 1621896 795968 535263.6 584474.9 212.1493_234.2 C19098 Atraton M+H Unique NA 212.1493 234.2 3 212.8391_57.4 22293192.4 63009496.4 54500720.4 53034090.2 27825142.6 33184508.8 29952882.2 29570682.1 33841503.6 31367859.8 30180907.2 28524222.3 25330926 30483796 26813737.4 27505597.7 31348067.9 33529976.3 31627204.5 31410151.4 32101577.7 31880019 31177863.6 29009689.2 34665343.2 54437825 55158831.2 46342473.9 34285898.8 35180752.8 30950242 35704446.6 36141473.6 28140262.6 38237389.3 28967689 30804816.1 31605900.8 30781266.6 28162195.7 23408081.5 32833211.3 31520505.1 27532728.7 24391925 29220387.2 26832691.2 29526665.1 49563240.2 47661070.9 50849434.1 64604441.7 53136458.1 57460765.8 28480698.3 30379522.2 29099196.9 31090280 28438624.7 27637489.9 32708336.8 28378888.1 31098441 26586402.4 28917387.5 31453269.7 35225096.2 30320429 29524756.1 31553857.8 31075721.8 37935482.1 29409330.5 27663681.2 55424356.3 51318007.2 27376920.2 27585687.9 28296445.8 30602557.8 30382338.3 25614323 39562163.5 28202905.8 27267526.3 29732717.9 29628811.7 26164947.4 32777605.5 38922030.1 30897578.4 27954586.3 43603254.6 30143507.7 30784297.3 27517418.3 33581395.2 43286638.2 44479240.3 52924561.1 54894309.2 48543896.7 49487309.9 32009977 30670436.6 26428597.4 29951800.1 30847268.9 31828912.9 28621631.1 29107871.8 27724579.6 28869440.1 31702824.3 32096540.5 28603779.6 29221151.7 27509417.7 30553376.6 29918388.8 29032609.2 32460752.7 31610865.5 47743145.5 31091405.2 30284381.2 43802302 29234310.7 26452723.4 26725878 30951054.5 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28460337.7 15661982.4 20470159.4 22002510.6 29582296.9 25292741.4 24280824 25407224.2 9265171.9 10180599.1 7755069.9 8509371.7 8988698.3 8578105.1 26074401.6 25084615.9 17802083.5 26160390.6 21999761.8 20911847.1 24828096.1 17508122.9 19407318.2 19653380.4 25306644 20479683.9 22134162.8 20947542.8 26803728.5 37180470.2 21565316.6 17611596.5 26849239.5 24309375.1 10646686.7 10385954.6 26732068.9 26553514.4 23782005.8 20426551 18829250.1 26906724.6 37593576.6 18122466.2 20514527.5 18194927.1 12281294.1 16338601.7 21539524.8 24484392.5 16298214.2 17469207.7 16395300.2 19005836.1 22847438 8277115.2 8203349.3 7733882.1 13090862.5 212.9995_57.9 C00366 Urate;Uric acid M+2Na-H Unique InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-N 212.9995 57.9 1 213.0114_110.3 0 0 299206.1 0 0 1241496.7 558469.6 1421945.9 474357.4 386054.3 309348 647458.2 311336.1 437703.1 667427.3 661522.9 548980.1 623042.6 553313.6 637098.3 650392.1 782431 728693.8 532084.8 459319.6 0 0 0 542360.4 401288.8 234036.2 149690.8 353230.7 620908.7 296990.5 743361.9 478635.8 736637.7 656500.5 454947.3 845116.7 590176.9 908014.8 372422.8 630682 1025235.5 477750.4 636769.6 0 0 0 0 0 0 0 0 155730.9 0 827243.5 233272.7 212250 438378.7 517037.6 389804.4 661421 776205.6 1021827.5 583728.4 686991.8 574786.5 487519.2 927753.6 536018.5 801838.8 0 0 0 0 434003.2 112362.2 152233.2 241272.3 167053.2 548190.3 1201012.1 370258.4 607064.1 409130.9 489791.2 582995.8 506319.2 777535 716658.9 585236.4 826240.4 653510.1 553722.4 0 0 0 0 0 0 53212.6 443038.3 243275.4 166017.5 376896.6 421922 456723.4 347639 544252.5 515643.2 549395.4 347999.2 506761 669199.9 518507.8 657418.5 692005.5 620575.7 703629.2 680175.3 128849.7 79750.3 304541.1 567836.3 622512.5 591969.5 781760.4 619704.9 805977.6 648262.3 829393.5 863826.1 786509.7 762055.2 1218624.3 837800 768735.1 912960.6 873257.4 911365.3 1213696.9 1086032.6 891499.5 0 0 0 0 0 0 160093.6 275922.1 427016.2 349513.6 601566.9 764301.4 747051.3 402568.7 642303.5 879939.9 562295.3 793067.7 712136.3 590293.1 1000845.2 829714.5 549415.8 863239.2 751081.2 904608.6 850601.3 0 0 402660.6 261206.1 394068.5 591850.5 438636.2 505941.3 663724.5 727707.2 738663.6 1131198.2 936614.5 712763.9 822564.5 789800 861716.9 950893.6 824013.5 1258336.7 839334.7 795100.4 790475.8 296263.2 197557 0 0 0 0 317377.3 177353.7 339667.2 486548 421155.5 427403.2 363453.7 452800.3 516456.6 483051.7 465209.4 511624.8 520247.7 469921.7 728423.7 566603.8 389189.2 512323.1 805763 548909.3 0 0 386062.8 211865.6 223772.3 441408.3 606422.5 978553.7 619097.5 704032.5 937470.3 803103.1 1207231.6 902018 1247335.4 905590.1 1026455.5 826528.9 883679.3 809833.3 932426.7 0 0 0 208345.1 213.0114_110.3 C00544;C01161;C01839;C03198;C03235;C05343;C05577;C06207;C06672;C07087;C10331;C11527;C14109;C16215 Homogentisate;Homogentisic acid;25-Dihydroxyphenylacetic acid;25-Dihydroxyphenylacetate;34-Dihydroxyphenylacetate;34-Dihydroxyphenylacetic acid;Homoprotocatechuate;Orsellinate;o-Orsellinic acid;24-Dihydroxy-6-methylbenzoic acid;24-Dihydroxy-6-methylbenzoate;46-Dihydroxy-o-toluic acid;(S)-4-Hydroxymandelate;(S)-2-Hydroxy-2-(4-hydroxyphenyl)acetate;L-4-Hydroxymandelate;L-p-Hydroxymandelate;4-Hydroxypheoxyacetate;(R)-4-Hydroxymandelate;34-Dihydroxymandelaldehyde;34-Dihydroxyphenylglycolaldehyde;26-Dihydroxyphenylacetate;Vanillate;Vanillic acid;4-Hydroxy-3-methoxybenzoate;4-Hydroxy-3-methoxybenzoic acid;2-Hydroxy-6-oxoocta-247-trienoate;26-Dimethoxybenzoquinone;26-Dimetoxy-p-benzoquinone;4-Hydroxymandelate;4-Hydroxymandelic acid;4-Hydroxymethylsalicylate;2-Hydroxy-4-hydroxymethylbenzoic acid;12-Dihydrophthalic acid;Cyclohexa-35-diene-12-dicarboxylate M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=IGMNYECMUMZDDF-UHFFFAOYSA-N;InChIKey=CFFZDZCDUFSOFZ-UHFFFAOYSA-N;InChIKey=MTZQAGJQAFMTAQ-UHFFFAOYSA-N;NA;NA;NA;InChIKey=YUGMCLJIWGEKCK-UHFFFAOYSA-N;NA;InChIKey=WKOLLVMJNQIZCI-UHFFFAOYSA-N;NA;InChIKey=OLBNOBQOQZRLMP-UHFFFAOYSA-N;InChIKey=YHXHKYRQLYQUIH-UHFFFAOYSA-N;NA;NA 213.0114 110.3 4;4;4;4;4;4;4;4;4;4;4;4;4;4 213.0114_291.1 0 0 809873.8 0 0 1014186.3 1611821.9 1490595.9 2441471.8 2364079 1961558.8 949071.9 2055133.2 2179513.1 1663635.4 2138220.6 1439780 2633250.4 1634892.8 1749860.8 2210954.2 2148097.2 2243687.9 2424910.8 2038562.9 458708 0 0 1766567 1656026.1 1570374.4 1679091.9 2586056 2461241.8 1911661.2 2124426.2 2130438.4 1388859.8 757988.2 2638189.2 2206175.3 1958770.1 1654697.4 1937638.8 1822854.9 1334857 2136187.8 1170828.8 0 0 0 0 0 0 0 0 526651.8 1568389.7 2415572 1630475.3 1829034.6 2236687.8 1926730.5 2050157.1 1430815.2 1653861.2 1996122 1207647.5 2444115.9 1762018.7 1206319.6 2015457.2 1536123 1631787.4 0 0 0 0 2086522.7 2164438.3 2016454.8 1895678.3 1793016.9 2008386.8 2400596.3 2153589.9 1422431 1339921.6 2445311.7 1289919.6 2371855 781327.1 2139041.4 2223933.1 844101.4 1938778.7 2311834.4 0 0 0 0 0 0 815002.6 1352308.8 1895105.9 1202378.7 1790176.8 1277900 2544898.4 1919260.8 1125347.5 1977216.3 2113801 2223156 2345194.4 2812853.1 2439887.8 2181409.5 1767420.8 2477586.8 1703484.8 1924008 389831.4 765660.9 1288395.8 2144365.8 1434694.7 1829444.3 1895962.6 2134128.7 1407522.8 1836460.7 1860170.1 2404491.2 2217086.1 1589710.5 1501214.3 2414983.9 2276286.6 1897982.3 2306647.6 1456058.6 2038631 1933616.6 1738116.5 983511.6 0 0 0 0 0 762245.6 2096341.8 2147209.1 1723124.8 1776285.8 2149281.3 1871752.7 1799026.5 1929539.9 1925995.9 1364599 1714768.5 1540906.2 2552239.1 1693006.9 1468874.9 1570583.1 2150200.6 1662281.4 2173064.4 2595244.4 634481 0 2027549 1266332.6 2461202.8 1122886.4 2334229 2413197.9 2335322.4 1585267.5 1915629.8 2230170.9 1421096 2144311.9 2470063.7 1851165.7 2170187.3 2376666 1734488.6 2605692.8 2610317.8 2168147.2 1683607.6 762891.6 1315610.1 436577.2 0 279973.6 0 730471.8 1951449.5 2086697.3 1918003.3 2360530.8 1679847.5 2568257.9 2055816.4 1920471.4 1666482.2 1781935.1 2157847.3 2600689.4 2278836.7 1657489.6 2467340 2217658.3 2333550.7 1553982 2079767.9 0 652113.3 932454.8 2098095.5 1523774.9 1850321.1 2303695.1 1974897 2211367.2 1944981.3 1490210.8 1661011.9 923210.6 2232484.7 2097594.8 2230358.4 1335654.9 1853726.5 2200202.1 2261151 2470252.1 0 0 0 1495452.1 213.0114_291.1 C00544;C01161;C01839;C03198;C03235;C05343;C05577;C06207;C06672;C07087;C10331;C11527;C14109;C16215 Homogentisate;Homogentisic acid;25-Dihydroxyphenylacetic acid;25-Dihydroxyphenylacetate;34-Dihydroxyphenylacetate;34-Dihydroxyphenylacetic acid;Homoprotocatechuate;Orsellinate;o-Orsellinic acid;24-Dihydroxy-6-methylbenzoic acid;24-Dihydroxy-6-methylbenzoate;46-Dihydroxy-o-toluic acid;(S)-4-Hydroxymandelate;(S)-2-Hydroxy-2-(4-hydroxyphenyl)acetate;L-4-Hydroxymandelate;L-p-Hydroxymandelate;4-Hydroxypheoxyacetate;(R)-4-Hydroxymandelate;34-Dihydroxymandelaldehyde;34-Dihydroxyphenylglycolaldehyde;26-Dihydroxyphenylacetate;Vanillate;Vanillic acid;4-Hydroxy-3-methoxybenzoate;4-Hydroxy-3-methoxybenzoic acid;2-Hydroxy-6-oxoocta-247-trienoate;26-Dimethoxybenzoquinone;26-Dimetoxy-p-benzoquinone;4-Hydroxymandelate;4-Hydroxymandelic acid;4-Hydroxymethylsalicylate;2-Hydroxy-4-hydroxymethylbenzoic acid;12-Dihydrophthalic acid;Cyclohexa-35-diene-12-dicarboxylate M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=IGMNYECMUMZDDF-UHFFFAOYSA-N;InChIKey=CFFZDZCDUFSOFZ-UHFFFAOYSA-N;InChIKey=MTZQAGJQAFMTAQ-UHFFFAOYSA-N;NA;NA;NA;InChIKey=YUGMCLJIWGEKCK-UHFFFAOYSA-N;NA;InChIKey=WKOLLVMJNQIZCI-UHFFFAOYSA-N;NA;InChIKey=OLBNOBQOQZRLMP-UHFFFAOYSA-N;InChIKey=YHXHKYRQLYQUIH-UHFFFAOYSA-N;NA;NA 213.0114 291.1 4;4;4;4;4;4;4;4;4;4;4;4;4;4 213.015_72 0 0 751579.7 0 490765 0 262173.5 0 254770.4 0 0 242151.9 266668.9 0 0 0 0 0 0 272427.2 0 234008.9 265934.1 0 0 0 519798.2 814182.9 388959.5 0 0 0 0 0 310256.2 0 0 0 0 214227.6 241619.3 0 0 438465 347952.4 406102.6 508783.4 442395.9 0 0 1543837.9 0 994280.9 0 0 0 264717 0 388141.5 422561.8 303124.7 0 679204.8 303674.2 358484.9 377070.3 391921.4 359770.8 513399 579568 0 480564.7 257418.5 406621.9 0 1001993.3 394045.5 464716.4 410731.3 405332.3 372059.7 568892.5 849601.9 284848.8 256512.7 367657.3 169990.9 185794.7 330999.4 410818.5 210604.5 0 587595.3 48008.5 292186.3 224133.8 368777.3 0 0 1448223.1 1158122.3 0 0 254347.4 401416.6 236040.8 313521.7 347012.3 427824.1 421264.6 412863.8 336611.7 366525.3 338054.5 250180.7 206192.7 527021.8 0 159911.8 201158.3 0 0 231014.1 736112.3 271016.9 328001.5 462774.1 252577.1 0 0 255262.1 520114.8 366877.1 293137.1 271179.4 0 300649.3 0 329813.8 700521.6 330269.7 203058.4 424268.1 0 334163.5 328823.3 971931.4 1149304.8 1361195.2 1110932.2 1028577.2 0 0 0 582572.9 0 0 0 0 413805.7 259962.3 322280.2 270628.7 223324.3 0 382682.3 365578.9 234532.6 530617.3 179070.8 261434 274075.7 0 0 270752.5 0 0 0 224358.1 545820.9 0 301061.9 447173.9 0 245106.9 0 0 0 449220.4 315131.2 0 269992.9 289826.5 151108.5 296269.2 249920.7 1032747.2 856099.2 1165008.9 949405.3 0 520604 0 0 336714.9 0 535359.2 0 0 0 341634.4 302623.6 435027.8 438977.6 0 314168.2 300810.8 284455.2 329877.3 297555 301921.7 320263.1 576215 624795.2 0 353519.9 300011.5 259028.2 253897.6 320296.1 236491.5 585778.3 225159.6 236719.8 0 216175.8 0 788053.2 1837031 260047.4 231003.5 0 0 535908.7 441812.6 658418 0 213.015_72 C17947 2-Phosphinomethylmalate;2-Phosphinomethylmalic acid M+H Unique NA 213.015 72 3 213.0183_112.3 17127127.3 40150874.2 27743759 26373190.2 13937021 11879362 12974155.5 13922979.9 11381526.5 13285322.6 14071029.1 11908356.1 13036493.4 11688216.7 13647314.3 12987635.6 11991063.4 12838920.2 14090297.4 14604826.3 14045691.5 12054674.4 11669526.4 11844830.2 13114828.3 30982897 29175968.3 12962325.4 11839207.4 12274029.3 13716352.4 13862179.1 14272475.2 12463447.5 12148417.8 13004613 13241395.3 12557258.5 13297487.7 9182937.1 9272589.8 9121601.9 9722163 11095386.5 11027654 12512047.7 13510622.6 12305318.1 21599706.3 23489685.8 39152068.7 39386340.1 35751555.5 37624194.1 12395884.5 12725657.7 13283919.6 12889943 11953659.1 12752029.5 12658247.2 13577510.9 12679990.6 13587289.4 12581275.8 13403157.8 13093170.7 13636797.5 12824818.6 13447226.1 14150774.1 12423151.5 12269107.3 12699500.3 31444103.5 32747796.8 10968459.2 11943805.8 11858021.1 11722818.4 11371214.5 12300247.5 12116714.6 12992018 11777661.2 12649485.4 12878044.7 12349960 12239287.3 12074263.2 11678813.1 12390385.2 12603221.1 11525754.6 11945760.6 12110719.6 12082996.3 21822263.3 22777260.6 26718040 31393470.6 30099340.3 31067905.4 11565710.2 13377232.6 13589634.8 12192392.5 12555278.3 10896542.3 11984565.2 11539330.2 11939666.4 12066501.4 13229618.1 12632772.4 11933187.6 12236542.2 12511549.5 12908510.1 12872118.4 12654076.5 11487174.3 12094177.1 21080740.5 11894710.7 11517553 13068973.4 12234531.1 11264065.3 12293272.8 11682476.9 12846017.6 12611272.2 12316243.1 11601590.7 13346713.1 12456286.5 12883795.7 12594336.1 12320385 12217033.7 13163235.7 10795345.6 13036736.2 12472606.1 12224331.1 34748182.8 34506390.5 39929969.7 35171624.8 35832871.2 13634967.1 8695111 11151350.2 10363274.1 9785793.5 10959759.4 12571622.9 12584965.1 11296994.6 11647915.4 12993041.6 11719051.9 12409824.9 11740884 12912999.6 12707918.2 13063720 14245894.5 13797480.8 14963055.6 14824674.1 13268560.7 37510089.4 17089232.8 13225760.9 14394113.1 12876939.2 12547590.2 12279104.9 11689236.7 13434080.9 12715778.5 12425320.4 12696103.1 13080875.7 13216122.6 14792489.2 13829831 11289655 13670595.2 13628730 14734213.6 13826113.2 12771787.9 14608338 29701089.2 21359665.4 33817759.1 33977939.6 32420679.9 31974536.2 13428377.6 11563161 13761782.3 14298230.7 13496189.1 11627898.9 11525100.3 10814461.3 11563030.2 11315497.1 10743197.9 11994875.2 12184675.4 11819338.8 12321125.8 12780615.6 12599296.3 12787239.7 12633340.2 11986108.7 36147714 37932042.8 13005801.8 13340816.3 12741855 11914765.8 13441118.9 11725087.4 13445177 12246282.3 12919892.2 13902270.6 9492654.3 12407594.3 12863603.3 13765169 13987286.8 12428466.9 13101216 11898760.3 13647848.3 20223636.8 20030353.6 23668699.1 12598590.8 213.0183_112.3 C18586 Calcium formate;Formic acid calcium salt M+2ACN+H Multiple NA 213.0183 112.3 4 213.0183_291.4 7153552.5 5977680.6 4783468.6 4414685.7 3642277.6 3687863 3766056.4 2993961.8 3264431.4 3757233.7 3266738.6 2710892.4 2927807.3 3586394 3836028.8 3928507.5 3851490.5 3654157.3 3043942.6 3470017.9 2425873.9 3780402.9 3584072.2 3814262.5 3477087.7 3863377.3 4632286.9 3592276.4 3827956.7 3948572.7 4018508.5 1586295.5 3823697.8 3863879.2 3451818.1 3664159.7 3938592.3 4079041.1 4078667.6 2675898 3389878.7 3855972.5 3777595.5 3821564.7 2947808.4 3583993.2 3153967.3 3553989.2 3692059.5 3568956.9 4098015.1 6199257.2 6019549.3 6035460.9 4424555.5 3515266.8 4273008.7 4118217.6 3319121.9 4133819.1 3613914.2 3387528.4 3044527.2 4031642.3 3546340.4 4205952.8 3726918.2 4073958.7 4133477.4 2624193.6 2979626.6 3833020 3236576.3 3655853.7 3976479.3 4800139.4 3246056.6 2936890.5 3478339.1 3181352.6 3169659.8 3370058.1 3077608.7 3994882.3 3556493.1 2824119.8 3519989.4 3767996.6 2835761.9 3525525.8 3109605.9 4304262.6 3041266.1 3631271.9 3461047.1 3332350.2 2134001.1 3345482.3 3533437 4236921.5 5656436.5 4578374.1 3240103.7 4119401.3 3781903.2 3943727.2 3584838.9 2765131.1 2519119.7 3736341.3 3268836.3 2847732.1 3939122 1998430.5 3902207.6 3939438.8 4462759.5 1763819.5 2532357.5 2911695.9 3639607.2 3412126.3 3748681.8 2822352.6 3740083.7 2575392.5 2526556.7 3509850.9 4267856.3 3666354.4 3794099.8 3273762.5 3481509.1 3759786.3 3015199.3 4013118.2 4673109.7 3981022.3 2713364.3 4108745.3 4300783.7 2368936 4148798 4139274.1 4328236.1 4082290.1 4114853.4 4086190.9 4426871.3 3410672 3949447.4 4420404.7 4696883.3 4521940.5 4238353.3 4356765.1 3919185 3755541 4032761.1 2993756.6 2936973.1 4312056.1 4480893.9 2650171.8 2648435.3 3080495.6 3994009.4 4654945.9 4485964.3 1866068.3 3895717.5 4162827.5 4595474.6 4185280.4 2604870 4222265.6 2385028.6 4043460.4 3304859.4 3098391.9 3769513.8 3445343.1 2670611 3096296.1 2539394.9 3650507.9 2698129.1 3014753 4108899.8 3909934.2 2135213.7 3993296 2635917.1 3105276.2 3662551.9 3052042.6 4367383.1 3877757.9 4983984.3 5100446.4 3275115.9 2992093.7 2290060.1 3222487.4 3732648.1 2802048.9 3049125.3 3941429.7 4260539.4 4009532.7 4104959.7 3360647.6 2222408.3 3633198.9 4355670.4 2935366.7 4024476.9 3287375.3 4663534.3 4471333.6 3175528.7 4147101.1 4149372.9 5033950.1 4303572.2 4413125 3781447.3 3796675.4 1963729.2 3823854 3079640.7 3561957.7 4381272.2 2754012.4 3590426.7 4467280.2 3000300.7 3652315.6 2766072.8 4537283.4 3774623 2374447.3 3779178.5 4261704.6 3528162.1 3254168 2326940.7 213.0183_291.4 C18586 Calcium formate;Formic acid calcium salt M+2ACN+H Multiple NA 213.0183 291.4 4 213.0746_81.5 774703.8 3928097 3757114.2 3556268.8 1710806.4 0 0 1090493.6 1622930.5 1380748.9 524428.4 702661.7 445598.4 1353857.4 222410.6 847173.2 998588.3 235322.3 1464260.8 0 1555358.4 949364.1 1763348 1230344 0 3828420.2 3116887.7 246072.1 0 637751.3 0 2672440.8 1760301.8 0 886288.8 1403438.4 968306.7 0 1479768.2 603617.7 834655.9 310940.4 1259613.1 1115979.7 560197 1678198.8 2156695.3 1645825 3326805.1 2848680.8 3393055.5 3079028.1 3279407.5 3579230.5 0 0 1651971.2 1510524.1 0 583037.3 1247896.3 2581318.8 1186645.9 672831.2 2438636.3 0 2778814.4 603143.8 0 1799710.9 793762.2 585678.2 725038.9 0 2123960.5 2730609.8 467454 4421549 1598644.9 0 384703 499662.7 1140599.9 411475.9 0 0 727907 782890.4 1336632.2 0 1114351.4 540909.3 561427.6 507480.2 1072400.4 1437287.7 0 2784894.4 2367185.8 3659122.1 3478039.7 3004141.6 2355844.1 959633 410250.6 1196759.5 0 1415367.1 888164.5 0 1415365.4 854598.8 1945644.9 0 1869376.2 0 740819.8 1049337.8 1432706.8 1403566.3 1086826.1 1662374.5 0 3255953.6 864052.6 895546.8 512806.1 1148585.5 907704.8 1682204 1309703.6 1145212.3 1244250.1 1198389.9 1512069.3 516328.9 1084339.5 1517314.3 1020441.5 1163373.7 915357.9 747894 0 867806.5 1004420.7 0 4648169.2 3863071.4 5465576.3 4291753.9 4461070.3 1357596.7 0 750310.9 3473428.5 1012937.2 1608776.6 1722462.4 982641.3 0 865524.8 513441.5 370083.7 2189350.6 1517243.7 820314 977345 801877.7 1989787.3 1476907.2 1190779.9 311859.8 427935.8 3633464.9 2055190.8 562040.4 1427025.7 2250760.1 856699.9 587928.1 1301421.9 1125863.7 1363811 1365731.4 1780110.9 822556.2 363099.2 908244.6 354645.5 1371963.1 1389718.3 1642122.9 1024392.9 1649797.6 0 1618142 4089573.1 2774522.1 3927051.4 4725459 3137932.7 3058709.7 850406.1 972290.8 930608.6 981630.6 482618.4 1079364.5 1437125.1 1187007.8 0 1016773.3 691887.3 977794.1 1132202.8 1191068.7 1420550.2 940987.5 1931836.8 1198702.2 2019434.4 570012.4 3273462.6 3589947.1 289233.3 1578089.5 2164865.5 1505959.9 1812389.9 1733057.9 976753.2 0 714448.6 604558 42806.1 1749430.7 0 1170823.4 473564.5 1981430.1 0 1291460.6 609376 3222405.5 2925822.4 3811655.4 430055.4 213.0746_81.5 C10674;C11155 Danielone;n-Propyl gallate;Propyl gallate M+H;M+H Multiple InChIKey=ZTBAPEIDNUHRNC-UHFFFAOYSA-N;InChIKey=ZTHYODDOHIVTJV-UHFFFAOYSA-N 213.0746 81.5 3;3 213.0846_75.9 402973.5 4278854.1 0 0 0 0 0 0 65916.1 0 1901447.8 0 2472002.2 1271662 509891.1 0 0 0 0 1481686.7 1193354 0 0 0 1953723.1 0 1921303.6 0 0 0 2772109.8 4671335.9 1273479.2 0 0 0 557408.2 5462625.4 0 0 484309.4 0 0 0 2904967.3 4811550.7 0 0 0 0 5998189.3 0 1138324.8 0 0 0 5355261.7 2347788.7 0 2402003.4 15360.2 179988 4564474.2 217257.8 0 985524.3 2795597.6 1321863.5 1429110.6 0 227540.9 2617914.2 0 0 2044176.8 0 0 0 449010.1 2459810.5 303752.8 1656960.6 0 0 914228.8 3533444.8 0 0 0 0 0 42022.7 180356.3 0 0 0 0 0 0 45358.8 634037 1517377.7 0 5101743.1 610142.1 0 0 0 0 3293099.5 10273.8 442363.6 2193269.2 0 3998706.6 512490.8 943000.1 860988.6 1469935.4 0 0 177018 1369221.8 0 4982156 2055664.7 955139.8 648900.4 0 59360.5 0 251202.7 392685.9 0 820968.3 172353.2 0 0 1146873.8 0 0 0 0 0 430039.9 3050174.8 7817149.5 469793.7 0 0 0 0 0 673765.9 0 0 0 518035.5 0 1143510 1090426.6 205137.9 1143820.8 0 821956.9 3384943.3 2925051.5 5006863.4 696348.2 0 976848.7 0 0 0 0 177282.8 254351.7 866460.7 69777.9 8063733.7 144846.1 0 0 2831654.5 5941.1 1390186.5 0 0 2261303.8 1314338.2 900096.8 0 975599 1630751.2 0 0 0 0 0 11252194.3 1296612.1 1088407.8 663755 0 0 932683 1223022.5 0 647582.7 441827.4 1543837 6968333.3 1543614.7 767036.6 719375.5 0 905550.6 487234.9 349284.3 1025465.7 1522209.9 1519653.2 0 0 0 2037911.7 1047713.8 590574.7 0 367921.8 430110.5 988208.7 0 0 2473897.4 0 1461860.2 832980.9 1278261.1 455316.4 2307320.5 538343 3608842.7 0 2502937.1 0 2165339.8 213.0846_75.9 - - - - - 213.0846 75.9 4 213.0983_82.2 2094149.7 3425443 2206128.8 1982246.8 0 0 0 0 0 5233489.5 0 2905261.5 0 0 0 0 0 0 2253427.2 0 2031143.9 0 0 0 0 2130398.9 2061956.5 1914657.5 0 0 0 20488980.3 0 0 0 0 0 0 0 0 0 0 0 0 1616390.2 0 0 0 2192283.9 1959131.4 3995162.6 7766313.7 2519584.5 0 0 0 0 0 8424196.5 0 10409793.2 0 9208537.9 0 0 0 0 0 0 0 3239935.1 0 0 0 2282878.6 2318888 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4599518.5 7841861.3 65588 232081.9 4606783.6 5932005.2 1110665.8 683850.2 0 0 0 0 0 0 0 0 0 0 0 0 0 7069023.2 0 3171504.5 0 0 4389047.3 0 935216 0 0 2345224.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8880892.3 3657489.7 2784907.1 11791695.7 5649396.9 2691170.5 62313.5 0 0 0 0 0 5712831.8 5547972.2 0 0 9772897.9 0 0 0 4257120 0 121785 0 0 0 0 0 3810494.6 621757.1 0 2502328 0 15451581.8 0 0 1417600.9 0 0 674364.4 0 0 0 0 0 0 257277.3 0 1917901.4 0 0 2780045 2440165.9 5401738.7 6124698.4 2427502.4 2105169.8 713302.3 298236.2 0 775933.1 20015313.7 0 6280281.2 0 0 8076891.8 0 4692328.5 4212714.7 0 0 0 0 0 0 0 3073997.6 3028178.1 319955.8 0 0 0 996901.9 304293.3 0 1021514.4 0 764388.7 0 0 0 0 4696180.4 3242375.1 0 0 0 1129600.2 1411501.2 3760134.4 1919593 213.0983_82.2 C08255;C08260 Perseitol;D-glycero-D-galacto-Heptitol;Volemitol;D-glycero-D-manno-Heptitol M+H;M+H Multiple InChIKey=OXQKEKGBFMQTML-UHFFFAOYNA-N;NA 213.0983 82.2 3;3 213.1098_80.6 647391 1048355.2 537883 1095919.3 812748.7 899206.3 1078677 987587.4 599575.7 317575.2 1060833.6 543633.4 409884.1 1021152.4 555591.7 456207 210012.9 595720.3 1178595.8 547637.7 578019.2 561811.7 414174.5 505187.9 669623.5 1101157.9 977118.9 289946 509676.8 336552.8 445532.4 1061713.8 1127044.2 1044516.9 991712.7 806890.7 1497244.5 945471.1 908859.7 530961.2 1277795 794591 351773.4 429595.2 538579 1202727.7 366845.7 420673.3 1127223.6 884816.6 1219942.1 703345.6 1560572.6 0 479645.5 404096.9 358165.9 841225.8 854756.3 778059.4 629123.4 1251612.7 847874.8 673122.2 531826.7 990152 663194.9 444374.9 613843.3 546866.7 1347599.3 680920.5 632354.3 718392.1 1500987 927888.6 734972.1 284495 599742.2 279441.1 684495.5 410791.5 702537.4 334292.4 592251.8 616981.3 335747.2 1520819.1 941711.5 872641.3 542032.7 1123579.2 576663.5 1238567.3 575116.1 554094.4 388537.9 664347.5 829887.1 910508.2 1094139.2 1385675 851818.2 535645.9 864823.8 1074743.2 555693.3 380559.8 466492.4 407990.3 393217.8 732663 246355.3 797394.5 269330.6 309881.2 761649.8 696713.7 993160.4 700145.9 845057.4 861292.6 699373.3 1304860.9 1122494 500900.2 281165.6 445455.6 839928.9 759233.4 765472.4 776072.2 602045.7 729715.2 447244.4 632036.5 807427.1 713465.3 226329.3 401091.3 405840.4 610868.6 1021351.4 817186.9 758066.5 705012.5 1512902.6 1477580.3 0 854298.5 376806.6 617833 1060409.4 992410.2 155906.8 1322214.2 438857.6 406431.5 297842.3 941926.1 422441.8 912286.7 315374.8 482700.1 1064106 1018580.4 931997.8 749800.3 853177.9 574121.5 476608.9 743735.7 784933.5 454843.3 572933.7 1222745.8 1022784.9 725801.9 765587.5 334043.2 534515.8 540441.9 504015.8 650931.8 473378.8 1078550.1 1050993.2 823913.9 747923.2 874377.5 980942.6 1081838.3 403317.1 375655.1 491836.5 283361 1457180.4 1215827.8 1122552 377117.2 828111.9 733338.8 1149071.9 615726.8 735772.6 479583.2 759781.2 530474.7 1122918.3 1569057.2 247716.6 844583.6 524757.7 982482.5 903746.5 690054.7 391934.1 334754.6 854421.5 850511.5 871139.2 1386100.5 1594830.7 856632.5 312895.2 348354.1 690102.2 687170 463393.6 533844.7 870430.1 398801.4 899927.8 343071.1 430737.4 789560.6 585404.2 409296.4 777189.4 691957.2 947158 698255.9 748279.2 1259851.3 445856.4 1013808 1172196.8 213.1098_80.6 C02264;C03752;C16448 D-Glucose oxime;2-Amino-2-deoxy-D-gluconate;D-Glucosaminate;D-Glucosaminic acid;Glucosaminate;Dihydrozeatin-O-glucoside M+NH4;M+NH4;M+ACN+2H Multiple NA;NA;NA 213.1098 80.6 4;4;4 213.1099_226.1 1959185.9 1335239.3 1399160.9 1193684.7 443418.2 740465.1 1421937.6 980940.9 1063177.3 902412 799173.4 833182.2 1478767.6 748053.8 821580.8 915426.7 481696.3 407953.4 938093.9 1238070.1 659460 715659.6 718271 1020846.2 878394.1 867962.6 1035118 840905.7 952162.2 849086.5 341481.3 736103.2 1726598.7 1012275.5 1533260.6 831170.1 580237.2 1154462.6 1564002.5 638756.3 821369.8 566370.9 757668.1 774915 917019.9 943932.1 1026260.5 699149.3 541354.8 855299.2 817040.6 930419.8 1144402.3 0 850955.9 955895.8 477542.5 1359677.9 971406.4 566066.9 793691.4 637095.8 980317.6 896076.5 290565.9 946185.7 1159742.8 992995.7 1613012 1315078.1 1722502.4 1011977.3 826686.5 1084966.2 1356871.5 1221912.2 328842.4 1179223.3 630525.8 549594.9 833741.2 498363.4 1231720.4 678504.4 652380.5 1137395.2 653079.8 1087676.9 488119.1 388365.7 590271.4 1086128.4 1064667.4 728406.5 619635.2 531331.7 1313730.3 1174524.7 953415.8 1223266.7 743094.3 1404676 499144.7 708469.8 637005.8 1091776.4 480407.1 907540.3 1312480 1025358 864168.7 1088534.1 1189175.4 817384.9 1158069 1020749.8 814082.9 873667.8 470696.1 1337624.2 1011776 1121699.1 435804 1026388.6 714979.4 403716.5 725130 1045801.7 646098.5 1347474.1 944937.8 570204.7 1349797.4 1270729.1 493106.5 687915.9 537634 1273424.1 1185275 1383733.2 1172480.5 638563.7 757108.9 677299.3 901198.2 228972.1 345273.2 1295572.7 0 913968.2 1556545.1 485881.8 654032.3 975212.9 770722 847865.9 811333.9 632377.1 1213158.8 437760.4 677166.8 636278.4 781865.4 699616.6 778909.7 1116927.1 474511.3 782064 619839.1 646060 448923.8 1194800 719416.7 1022749.7 688312.6 1502785.5 597923.6 1300007.5 1009201.3 1698186.1 908945.1 1276908.7 1022776.6 621978 1172857.2 983318.1 1522770 1051982.8 764876.2 1122696.8 1098959.3 912042.9 968865.9 610957 452700.6 408109.5 1563650.3 1246528.8 1121114.9 1381977.3 1067126.1 549771.4 592461.3 547415.3 882278.2 1668046.3 915533.3 968364 1232262 1406878.8 625906 1583408.8 913599.2 727355.3 368187.6 413339 1261445.8 744370.1 459455.3 1091121 1351794.2 1169613.1 1186476.1 1513907 1218748.4 822599.2 884472.8 762864.7 827836.3 336531.3 1086079.3 418257.6 1057920.9 811115.2 1247203 705337.3 557954.6 636556.5 805167.4 650349.4 1109341.6 1282064.9 762100.2 589371.1 1322795.9 632751.5 1050268.9 213.1099_226.1 C02264;C03752;C16448 D-Glucose oxime;2-Amino-2-deoxy-D-gluconate;D-Glucosaminate;D-Glucosaminic acid;Glucosaminate;Dihydrozeatin-O-glucoside M+NH4;M+NH4;M+ACN+2H Multiple NA;NA;NA 213.1099 226.1 4;4;4 213.1219_27.6 2088987.5 0 6397002.4 1767992.8 0 2376620.9 10933696.6 0 0 13977885.7 81627404.9 11295683 0 0 21470617.1 0 0 0 749282.7 6602979.4 1265623.2 54373099.7 6881129.8 102581472.2 0 3829753.4 1259665.2 43770457 2201251.1 4610591.2 1652939.2 0 1783978.6 20415807.2 0 6899382.7 1349535.6 16939229.5 11655668.3 0 494272.8 0 4207030.6 0 779965.6 18054633.7 0 488039.1 0 0 0 0 0 0 444439.5 0 4224145.5 5182313.9 27500300.3 3680642 6288464 56076692.4 5841681.7 19515660.5 80702166.8 0 3577439.5 34990401.2 17069021.5 40795893.3 0 27138887.5 3062828.8 0 0 0 16592221.6 41984863.6 1663030.9 5355025.8 32282544.3 1455452.8 1146601.7 3025978.6 1759015.4 3449385.3 0 3329127.4 1647958.7 1220649 100941275.2 703411.4 77222719.8 7128273.3 550945.3 366585 0 0 0 0 0 0 0 1085719.9 0 0 1699536.9 3292911.6 1787421.9 6436959.3 19379860.4 2043861.1 934377.5 1584626.5 2807695.5 26308446.6 1244384.1 59925912.2 3096467.5 1613863.2 2294411.4 3965916.8 1577428.7 1292415.4 1170079 0 2472773.7 22145813.8 0 1284602.1 104824772 1294657.2 1331759.2 8386243.1 5268494.1 74882342.5 20663241.4 44020953.3 0 3283918.5 22900272.6 22053360.7 0 12723823 1031297.7 0 0 2662844.7 0 0 0 0 0 66077030.7 4351683.5 0 0 0 2458050.9 1573781.7 1792460.8 0 16490242.7 0 39512955.1 0 0 7868996.5 9005014.2 0 6158286.6 68234204.6 2057971.3 0 0 2176225.1 7676552.5 51414940.2 1827541.4 1460340.7 0 0 4777093.5 0 0 0 2765973.9 9433870.3 4866554.6 0 0 0 9491858.2 0 0 4536820.1 0 0 0 0 0 0 0 43818315.7 14073153.9 0 0 72125121.9 0 45178390 3777547.3 3389238.3 3615444.8 0 0 45959940.5 0 81223467.2 0 0 0 1822482.7 0 0 0 0 36581828.6 0 204846 0 0 0 14684461.9 30256326.8 0 3577531.2 6477366.6 4404301.5 0 0 0 0 0 0 0 0 0 213.1219_27.6 C07827 Butabarbital M+H Unique InChIKey=ZRIHAIZYIMGOAB-UHFFFAOYSA-N 213.1219 27.6 2 213.1467_218.8 799111 895725.8 1561241.9 2548068.4 694420.7 885214.9 1132079 792232.3 1690793.3 1040259.1 1340554.8 945378.1 1195989.1 2300321 899958.1 700276.3 959958.1 749256.8 2054898.7 1851190.6 1342189.4 1282621.5 1305471 1394725.2 1008388.5 1450359.4 1897878.8 1512931.8 848296.4 1821121.7 1471758.5 1087708.9 577810 338020.9 1359541.5 1414210.7 2933608.4 290629.4 1352650.1 1367504.3 1059576.6 889174.5 929208.4 948493.5 1281972.7 1325987.5 679949.7 678018.9 1148279.7 1568648.9 1084547.2 869747.9 398926.2 1392766.9 1179052.8 1500632.8 994146.3 571540.4 1067464.4 653143.6 907719.2 1510968.6 1143335.3 2122646.6 2103415.1 1593573.1 1222724.3 1798808.6 1356896.8 1330668.4 1973482.7 1613922.1 1308988.7 828984.9 876641.7 1199173.8 546264.1 730794.8 1193572.2 1778704 1005825.6 600478.2 1607738.7 775578.2 1198491.8 1152529.6 1593682.9 2197288.2 2003463.5 653836.8 1232284.4 697950.3 777713.5 1136186.6 498945.9 838840.3 1342413.8 811698.8 1476437.2 2464572.4 1015586.5 1555032.8 1325934.7 781385.4 1210140.3 635581.2 1032846.5 1270695.7 1219493 974683 1436948.6 805007 1331534.2 673653.6 908160.3 1991493.9 764588 1156968.4 836803 1573615.3 665448.2 635788.3 653877.4 1134087.7 1203562.2 1882059.3 1360649.1 928233.6 1547778 658192.3 2419967.4 1034292.6 1357550.8 1045459.4 743045.5 1952975.8 1539752.2 472373.6 521546.4 1694213 1024482.7 1207705.7 1094988 1514160 3074456.5 656805.4 1802618.5 1512555.9 902636.6 1208142.6 1437053.4 1323723.1 765223.9 1022988.4 724345.5 1322989.1 720209.2 347386.7 202159.6 1258246.4 745839.9 1466660.4 558888.4 716675.9 1143903.6 1911821.2 883550.9 1090576.5 1816693.4 1688579.3 1222714.3 2286384.3 481583.7 1047908.9 798834.1 1762739.9 1538987.1 454695.9 1113433.6 1203026.4 1261555.3 578506.8 1498547.4 1291425.6 2120757.2 1624513.2 1593851.6 1899539 1028025 915429 2725546.3 830128.5 1080271.1 697580.4 1035796 1420483 1576028.6 1449431.6 1708319.9 1120731.5 1463580.7 464077.7 451669.9 1004265.9 1243740.2 1285267.6 1401356.3 466457.8 1210601.1 1299226 437893.7 1301107.4 269443.9 988115 1354633.4 1311457.1 978082.6 2345881.4 2093314.8 1343836.2 1336878 1605973.1 1050674.7 2435848.9 1914984 1196855.9 1459955.6 738364.1 686298 1957641.5 1243329.5 1867129.7 588532.6 849103.8 1475423 1580112.5 1007207.8 1114766.9 1007913.5 618702.5 437873.3 741962.2 956541.9 1872853.1 1340987.8 1803788.2 1637687.1 213.1467_218.8 C08482;C08509;C16309;C16311 Cucurbic acid;Putaminoxin;Traumatin;(10E)-12-Oxododecenoic acid;12-Oxo-9(Z)-dodecenoic acid M+H;M+H;M+H;M+H Multiple NA;NA;InChIKey=INMKWUNQKOWGEZ-VQHVLOKHSA-N;NA 213.1467 218.8 3;3;3;3 213.1479_26.2 185510.4 122187.1 356116.3 293572.3 666030.1 3211659.3 159937.9 2537432.5 3181741.1 4659682.6 4539251.7 1479749.4 1188005.8 411470.5 179748.2 497524.4 753846.1 169063.4 1462958.6 1848030.1 370211.8 1378054.4 344794 427456.6 1730392.5 221448.1 214330.2 3736051 862902.4 2445837.2 1306582.7 3367338.1 1064880.6 1070192.6 113534 608250.9 2509331.6 258871.5 1881247.8 1230746.3 1764404.5 644035 2651854.6 976263.1 2757736 2412864.7 235836.8 935941.2 521498.5 201578.2 347152.3 409855.3 330555.3 258828.5 4270465.1 2478497 579900.8 737256.5 408998.5 1467085.6 1440878.1 2902868.1 545333.9 2422407.5 563641.6 1273906.9 1318804.9 622757.3 464863.5 950498.7 1444497.1 331758.4 1862016.1 2759170.4 331245.7 235252.9 1124892.4 559843 300291.7 1257118 344464 1060038.1 443368.1 1118215.6 4770830.9 1868026.8 4850591.3 952110.8 1502581.6 501869.3 506845.2 1418273.4 712711 417243.6 291334.3 1201992.2 3949472.4 1060606.2 504849 420734.6 390808.1 340931.5 330998.4 2707296.5 328879.3 684290 1417796.8 249514.1 1567633.7 277690.5 1263659.7 1933788.4 1309664.3 3581505.2 3584190.2 321774.8 1685931 592146.9 225503 3448523.8 3230308.8 2227833.8 3211211.7 259993.7 208350.5 237532.9 278693.3 1242876.3 352409.8 383179.8 171057.6 1199937.2 752896.9 1850431.3 922939.6 2143507.9 305323.3 305603.6 4400769.4 1182090.6 745687.3 2326904.9 2798314.1 1350291.6 2539637.6 406349.7 41767.7 313587.2 183073 335570.8 359235 360194.5 616618 341445.5 1409660.6 981926.2 900134.1 1535118.2 767528.1 1160506.4 859183.7 2867665 762473.8 3149691.6 1083662.2 279640.1 1262199.9 3625179.5 5189053.7 703783.6 641806.8 1632660 781320.6 386083.8 608414.8 1085832.5 665310.1 401052.4 991541.5 904819.9 6482030 991761.2 1374172.3 1318662.5 2589338.4 1631407.7 1653303.9 1618028.2 384730.4 1133423.1 2195248 1436881.8 921194 3520608.3 662073.2 565601.8 620065.2 474640.7 452365.6 1316540.2 390520.7 367509 621221.9 4109596.4 394347.7 416550.5 999661.7 679171.3 388105.1 728906.9 2530625.2 2990940.3 2936269.9 1771777.4 422616.9 1173934.4 1579673.7 408928.2 1490939.6 736078.1 846924.3 793945.4 555706.7 492387.7 4752270.8 2311561.3 1472327.5 1528839.3 651284.4 4719922.1 255084 4461326.3 980994 676844.3 329763.8 639233.3 3244888.9 914429 1708142 1134475.5 693197.2 500090.2 1167183.9 445964.9 376174.3 339010.1 335355.9 213.1479_26.2 C08482;C08509;C16309;C16311 Cucurbic acid;Putaminoxin;Traumatin;(10E)-12-Oxododecenoic acid;12-Oxo-9(Z)-dodecenoic acid M+H;M+H;M+H;M+H Multiple NA;NA;InChIKey=INMKWUNQKOWGEZ-VQHVLOKHSA-N;NA 213.1479 26.2 3;3;3;3 213.1598_249.5 2789681.1 2172621.7 3848649 6032982.2 590341.8 1672295.6 1498697.7 4116129.7 3778845.3 4526787 2075827.6 4154846 4869877.7 4791769.3 3337573.8 5267222.5 4401029.1 4363180.5 1426129 2854891.2 1508487.4 3121264 2541344.4 1948248.3 4765102.3 4766502 2872170.8 4557416.1 2525676.6 2847391.3 1982659.2 3760886.1 4066813.8 1924239.7 3498489.3 3849048.6 4202866 3135273.1 2975242.7 2325255.8 2737399.1 4560445.3 3415346.9 4563996.8 4613754 3267603.8 3162656.7 2203574.4 2957309.1 3706449.5 2679662.1 2644185.9 1059833.6 2344035.7 3242557.8 3634298.8 1472024.4 4180767.2 3190495.6 3306792.7 4230843 3483149.2 2830016.3 3381552.6 3283939.4 2687631.5 3532785.8 1779571.8 3705043.8 3687925.4 2502515.1 4613725.9 1835639.9 2655926.7 2136982.4 4210251.4 2002476.1 1771986.4 5713742 3956246.2 5251554.1 3486678.3 5281832.7 4200095.7 1424325.8 3445058.7 3996784.5 3138243.9 4423183.9 2076077.8 1363429.3 2504313 4186853.6 3920677.5 4362006.6 3500861.6 2722272.7 3997000.1 5775138.3 4774894.6 5296227.5 3405514 6032101.4 3387833 1271314.1 5362204 3345785.3 2474480.4 2723073.2 1344197.9 3967699.5 2979355.4 2666188.6 2247103 2723870.4 2452625.2 2601144.9 1368823.3 3591721.8 4664830.6 3227962.6 2623240.8 3994510.9 3572105.7 3385597.2 3103872.8 3721984.8 1510044.2 3591983 4184604.3 5131155.4 2505116.2 1980131 3877570 3972617.5 2384712.7 4194839.5 3461016.6 4019216 3013272.2 2308375 1487145.8 2774644.3 4142831.9 3788963.3 3969395.2 4867640.6 4541427 2195346.2 3215765.6 1907418.8 2754622.1 3949815.5 3480279 2616277.5 4038548 4024194.7 3382713.6 4008385.3 3477995.6 3279090.4 472424.5 1618093.6 1399026.3 4003359.6 3565286.7 1607358.2 3229077.6 2592799.6 3270212.1 870592.4 4410586.3 2925022.7 2374162.9 3086682.9 2540229.3 4247034.3 5338518.1 3704233.7 5485365.7 2413516.4 4351284.6 1478174.5 5775198.1 4533228.7 1836900.8 3066362.7 3784917.9 4983469.5 3856437.9 3329767.1 3187676 2820846.2 2107276.4 4586073.6 4013610 4004620.3 2625931.6 4883647.7 2922165.3 2617617.8 3260870.7 2311301.7 3052497.2 3022174.9 2808367.3 1147119.7 3124591.3 3274513.3 1576792.2 2495843 3367238.9 3887487.1 2661881.4 1824171.2 6042318.4 4652091.8 3303670.9 4172877 4112374.7 2766672.5 1576901.5 7849694.6 4740003.9 4188152.6 4318969.9 2536455.1 2629993.9 3146549.9 2558076.1 4030533.2 3229541.7 2639087.3 3536141.6 3048540.2 4419369.9 2979993.9 3056310.2 3674820.3 3798657.1 4344826.5 2922113.7 5005903.6 2598105.1 5183978 2766134.7 3123754.5 213.1598_249.5 C16836 14-Bipiperidine-1-carboxylic acid;14-Bipiperidine-1-carboxylic acid M+H Unique NA 213.1598 249.5 3 213.1638_25.9 1890130.4 18030217.3 15212335.2 0 1693123 1950654.2 2326430.5 2437799.9 2671619.6 3393560.6 4872971.4 2444649.7 6827223.6 2049945.1 2577811.5 2623244.1 5156076.3 2374220.8 4084515.5 2887682.7 1987123.5 2485546.8 2215313.2 3182768.4 3065920.9 0 0 2631321.2 2578900.5 4855595.8 2612579.2 2942689.1 3136891.1 2526193.7 1989956.9 2735573.8 3833885.7 2606726.6 1979443.3 2965048.5 1736114.8 2881347.4 3174152 3031000 2552938.8 1971089.8 2440359.3 1762677.3 0 0 3458796.3 2091110.6 0 0 2199464.1 3254678.7 2611987.5 1973490.4 8114571.1 2612309.6 2921052.3 2867572.7 2831948.8 2282705.7 3312805.7 2308571.7 1846209.7 3713369.2 2280488.9 2238033.8 3254677.3 4994598.5 2328449.1 2411089 0 0 1456700.7 1978630.1 1799184.1 20716823.6 8064070.4 2276407.9 1974215.5 2789358.7 1936910 1998938.9 2262126.4 2525703.5 2784276.4 2122160.4 1901375.7 3305615 2183194.2 2422172.2 2914267.5 2390542.4 3471753.3 0 0 6411730 17628792 0 0 2244892.9 4542350.9 4774626.2 2935706.6 3364481.9 2502298.7 2968662.2 2561646.6 3553043.2 2806258.1 1341201.9 4460323.8 1634064.3 5290598.6 2418366.3 4034969.6 1163441.8 4873497.7 5462240.8 3421680.3 0 2499710.4 4248359.5 3376238.6 946897.5 2369447.4 1686242.8 246319.5 5834148.2 3908207.9 7585608.1 1797471.1 1523929.3 1192514 0 1810465.4 3238241.3 3501813.3 1828588.1 1831752.4 3003170.6 3562360.1 1373146.8 0 0 2120855.3 14359349.1 0 0 727272.4 2025047.8 1340152.4 1976083.3 2572511.4 1446585.2 946853.6 2376581.1 2802580 2437449.8 2177171.7 3431356.4 6399972.2 3277200.1 774861.3 4798713.6 2063528.4 1611278.8 1122246.7 1879075.3 2394982.6 12457443.9 0 2249002.6 4268159.4 2531447.6 5149823 2696777.7 2432649.2 1144700.4 3356304.5 1973641.7 2544364.5 3914664.4 5430155.4 3814862.4 1779897.9 3598616.1 2115447.1 2227351.4 7124520.6 4091378.6 6786082.6 3198147.6 0 0 2410641.6 7861626.3 0 494093.8 1947144.3 7114590.4 1840014.8 1979428.6 2035969.1 2680074.6 1084746.6 1848737.7 2978729.9 4104218.9 4026427.3 1075081.4 2760407.4 1751352.3 4217444.6 4502945.3 1618560.1 2388974.2 2490812.6 2196681.2 0 0 4271301.6 3538268 5715093.5 3958233 5378190.6 3345066.6 6598740.1 3261977.2 1679649.5 4550542.3 0 2169370.1 1406940.3 3405773.1 5297252.1 1972348.1 1999248.2 5884257 2944969.2 0 0 7880086 0 213.1638_25.9 - - - - - 213.1638 25.9 4 213.185_219.9 1529533.9 1786172.1 1217332.1 990407.1 1164594.8 1464444.3 1384646.9 1645521.6 1277260 1106824.1 1026663 1419667.1 614938 737517.2 1391966.4 531347.9 780287 1041558.8 1358641.9 379081 833441.4 1262903.8 1053517.9 1360632 1269738.4 1320695.4 1099841.3 842760.5 976170.6 656942.6 943061.4 1687288.5 611656.6 482223.7 566023.3 1055513.9 489088.6 920310.8 621257.9 487402.7 841827.5 1300816.7 998360.6 907679.8 864286.9 1082690.1 685486.6 1039677.1 1194969.4 650185.1 519219.4 272300.3 1047832.3 1519697.1 1211674.2 476527.7 718616.3 912882 895628.5 953453.3 964293 1237823.9 983430.6 1455761.8 615762 915984.9 1438965.4 790586.3 917485 762631.8 1225020.8 1269324 1168370.9 974002 2019066.7 1444033.5 734543.5 710235.9 1059268 1365946.8 1158312.3 1568712.1 1034888.8 942529.8 930260.9 1270259.5 1391845.4 686309.6 836145.3 463408 802121.8 869607.6 1748874.1 678999.5 722359.3 773292.8 1448924.5 1035014.7 1265329.6 592433.5 1493327.5 1276344.3 911186.5 1130974.3 706824.4 531324.1 615289.2 360207.8 610438.7 955606.9 1412747.5 697875 780292.2 1122973 771191.6 1588562.1 681448.8 878246.9 1032056.1 694238.2 593543.9 1284195.2 725662.8 1183077.3 840042.7 845349.9 1165183.9 1031494.8 1088183.6 1008553.9 938084.3 576626.5 1622304.5 668061.8 1082040.5 1525403.9 668947.2 1031356.7 983292.6 1815223.1 1404126.4 1083233.5 1286751.6 743294.4 1396239.2 698701.4 439994.9 1407191.4 1289972.1 855492.3 1386879.4 1176693.1 823714.4 1005631.1 770728.8 363933.1 1530085.1 609155.7 1463894.8 1117697.9 1084452.1 472497.3 1308790 768169.4 919812.3 358192.9 674362.8 1273209.6 1014303.3 580862.5 897293.5 1222282.1 947691.8 1124834.7 669887.6 1457299.9 1645014.8 1707667.2 679817.7 961806.6 974977.2 996362.2 807407.8 330178.7 1247326.9 1025733.5 1261428.4 972562.1 1326797.1 750321.2 922337.7 1148757.5 1180354.2 638047.4 1440578.6 653450.3 322821 1269380.6 1356443.8 1055496.7 1610442.3 1024355.7 434418.1 548403 990937.8 710941 935634.7 920642.1 648587.3 733842.1 1016507.3 1456002.2 1743925.4 900214.6 1712418.4 918539.6 737794.5 1154697.4 1166439.7 1267833 1321664.7 1183379.1 1529134.5 1154958.5 1517936.7 860804.2 723345.2 786570 606146.6 1367338.9 755446.6 990187.7 1049391.3 669796.1 1082994.2 1155305.8 1427293.5 1419374.5 877793.6 1234632.5 394503.8 860282 843526.4 921121 470010.7 869735.2 484124.4 213.185_219.9 C18206 cis-11-Methyl-2-dodecenoic acid M+H Unique NA 213.185 219.9 3 213.9829_137.3 23195934 28974529 0 3434511.7 2914069.4 6509540.4 4693182.5 12739266.7 7655345 17418998 3668038.5 8531601.2 35145590.8 26732477.9 1549892.8 17107376 18448322.3 3304264.2 3196279 36624081.4 9124675.3 7248936.7 2953312.3 10024937.7 4065614.7 4908345.1 1988001.9 13392384.7 22959984.8 1555427 3105302.7 2173850.9 3247293.8 2784920.8 3920289.5 1942620.4 8318440.3 2779937.2 2399775.3 6413015.6 2153159.4 10861368.3 2676209.2 7868923.6 2756391.5 1587225.8 2276012.3 1064701 1211578.9 3262193.6 1142964.1 2760196.1 10846710.1 8497535.8 3048626.3 3239521.1 1323504.8 1381161.4 3227218.5 5084617 6894092.7 3050545.6 4426986.8 8965321.2 22083263.5 8570570 41592638 33299402.9 19585207.5 1442574.3 14086649.5 307039.6 3437680.5 12868047.8 2230762.8 7244753.3 11308532.4 2555021.3 6577371.7 3097078.7 16693618.9 6423466.4 28072844.5 29789.3 609757.8 4230409 5096350.5 4634177.1 1874413.6 454423.6 8399355.2 1847783.5 5829593.7 2139162.1 2142728.8 16945948.3 5927787.7 0 0 1937138.3 4364050.1 10453377.4 6259816.1 12787455.2 12226559.1 1868974.3 9785528.6 341188.3 1625995.3 2591531.1 6708702.2 1073419.2 4158964 20122389.7 3015474.3 517579 12086721.2 765502.1 27718490.3 2372028.5 204543.2 10535796.7 12210240.5 2181342.4 249342.5 32680200.1 3552793.9 21833860 24141939 2776106.9 1853632.6 1818189.3 15078645.8 7674466.5 942060.9 4085173.1 2685211.3 8037625.8 1461570.4 999152.1 3804427.9 512582.3 8084715.2 1058575.6 1540852.9 36788823.6 11498876.5 3188584.9 2734291.7 0 13323869.6 0 3035728.6 1015624.5 18547892.7 0 0 5046341.4 3145883.7 4548011.9 1066047.3 5229717.8 3283113.1 3358911 7723802.8 30786013.3 11380704.7 1760548.2 34543666 5596554.8 5226599 23101716.1 19412177.8 10102199 0 6272207.6 3209268 7585495.3 9369121.3 6806504.1 776341.7 11616964.6 5424253.1 3456504 2815061.1 5324273.7 12523283 6709588.1 8282340.9 800367.3 518958.5 8753933.8 0 5796007.3 11187568.9 4163901.1 26139922.9 1346783.8 4266577.7 11406708.1 5835000.2 4283869.4 2081498.3 22774862 3771723 2583001 11601369.7 26965052.3 19509357.9 5670250.9 4490416.2 2423901.5 31019036.9 2428540.8 11050560.5 5209280 7924277.1 27932220.2 3879572.3 5972034.4 1861299 12558671.3 4298584.2 1474311.3 2994823.8 2008627.5 4263917.1 1552952.1 5769709.1 6704864.4 5591573.3 2818055.9 2385952.8 8914570.4 24021172.4 1576253.8 2409428 5957383.3 3261477.8 1469786 7983389.2 2764494.9 1533883.5 1982843.8 1791420.8 1377063.8 2522006.8 213.9829_137.3 C03347;C19361 35-Dichloro-L-tyrosine;Chlorodifluoromethane M+H-2H2O;2M+ACN+H Multiple NA;NA 213.9829 137.3 4;4 213.9829_245.1 6257435 11593938.5 1263406.7 1549515.8 4458450.9 12673034.8 2389222.1 1281793.4 6009204.1 33567472.6 3777506.6 1617735.3 12061437.9 1704989.9 8112134.1 10272367 1827742.2 590368.8 2129133.5 14112174.4 1807439.7 912878.1 758579.5 14917326.3 13744638.4 1151776.6 2131653.3 8994947.5 6197475.5 1583210.5 696226.7 1021649.4 762256.3 477869 6185983.9 748943.9 2672666.6 974844.1 5541394.1 1722574 549509 4456650.3 1198551.5 4080983.2 704268.3 716796.9 1110302.7 1143892.9 914978.7 983432.8 898426.9 2627821.1 3513505 5303997.6 917250.1 1402340.1 0 1487980.7 112542.8 14042882.5 1634026.6 0 2599994.5 19012272.3 19570390.5 17016904.8 0 18777793.8 1277491.1 98579.4 0 0 6532195.5 12385310.3 1956402.6 7168779.5 0 0 1207133.9 2877358.6 7614740 9627504.5 7139285 252723.2 0 9462265.5 199109.4 4546261.9 0 0 2457854 3446672.2 4989127 56835.2 0 2573614.3 4027830.9 483855.6 0 176909.5 182159.5 5359144 6664178.4 8699333.5 8376895.6 2211340.9 3814542.3 682689.6 823738.4 8473732.4 3893683.1 3837023 7023260.8 1096650.1 8774946 1165190.5 780885.4 545812 2767523.6 820517.6 761759.8 1505351.2 19557389.1 693406.7 658721.8 772641.7 10470347.9 564931.5 989036.3 2538439.7 614287.7 763747.1 517330.8 3429270.1 908762.4 744111.4 1487346.2 22024497.4 473472.4 357167.4 5846458.7 560145.6 3990245.9 295064.4 453716.9 20346583.7 18013048.9 3561561.6 0 1051855.9 8718963.4 285582.3 22782105.4 342264.5 30505878.7 527727.7 11075266.8 490768 12691821.7 8115970.3 1006311 2627655.8 7204041.1 832377.7 634936.1 4599181.4 475751 677770.1 799177.7 2558662 831297.5 8633884 4776509.6 5369531.3 913033.4 478766.4 669400.9 6789782.4 909293.2 2151010.4 765261.5 990800.5 591961.8 13949039.3 651820.3 602803.3 4650013.1 6478518.3 3951690.9 3766082.8 683768.6 795947.8 704537 5591373.3 1098773.8 7642793.2 3908808.3 1816474.6 3742153.2 15287749.3 1625323.4 1639651.5 2003836.3 24047932.3 2054263.7 2074845.4 2219744.9 14019543 1476880.8 1960578.6 2508469.1 1881677.9 29261181.3 2038314 1654766.7 3640092.8 3701385.1 1861997.1 2547618.9 2235670.4 1903860.9 8713346.7 3569753.7 1522956.2 1617719.7 1840320.2 1589676.1 2128215.7 1908678.5 2280556.3 3780099.4 2032707.4 1634070.7 10807886.7 3427763.9 1820255.7 1810072.1 1708413.5 1863793.8 1551697.4 2188178.5 1447095.2 1743266.3 1536040.2 1802904.7 1480694.6 1377285.7 213.9829_245.1 C03347;C19361 35-Dichloro-L-tyrosine;Chlorodifluoromethane M+H-2H2O;2M+ACN+H Multiple NA;NA 213.9829 245.1 4;4 213.9893_112.6 648879.9 832528.5 4399351 0 543217.3 545708.8 2341227.1 0 565509.5 690588.5 468824.4 459087.7 477017 502297 0 507156.4 528020.6 546844 534710.9 449242.6 463732.3 525899.3 511832.4 499656.4 518986.2 0 0 4580338.6 0 534117.1 0 571007.4 0 454141.7 533030 437973.9 1647212.7 1403256.9 1737859.3 440688.7 437067.8 514543 429417.7 5405794.9 2174219.1 0 1906529.4 445174.1 0 0 0 0 0 0 0 0 204128.3 852534 570838 0 330818.5 241159.3 0 0 728727.2 0 221649.5 0 3557574.5 210985.2 710887.2 190640.4 2353579.3 225918.7 0 0 0 0 184809.5 0 2153516.4 0 0 0 0 1057852.2 0 218024.9 3147940.8 213390.7 0 220089.6 0 218606.3 236585.9 4627764.3 2281040.9 0 0 0 0 0 0 0 944234.7 400687.5 0 0 367820.9 331713.3 0 0 0 602423.4 0 6607183.9 267419.1 281923.7 814538.7 310789.9 1228090.7 958666.6 0 0 266016.6 0 0 1665046.1 301991.8 647885.7 0 305631.3 0 355529.9 1286511.7 0 1677711.6 0 306847.1 2460366.8 0 1170116.8 1394124 545530.8 603642.4 0 0 0 0 0 0 0 94612.6 0 348398 0 212473.9 146960.3 0 809403.7 858621.4 411144.9 0 1108654.9 0 2323658.9 0 1744369.2 386646.6 0 553542 0 0 0 0 0 0 1823481 603516.6 0 0 1194879.9 0 2285359.7 0 0 0 0 5616826.6 620262 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1961729 1464800.1 0 0 0 0 0 854713.7 0 0 0 0 1485542.6 0 0 0 0 0 0 0 0 0 0 1375035.1 0 0 0 3563161.1 0 2003455.9 1502707.3 0 0 0 168987.8 0 0 0 0 0 0 213.9893_112.6 C16285 Thiobenzamide SS-dioxide M+2Na-H Unique NA 213.9893 112.6 4 214.0037_18.9 1014980.9 397420.9 53872 0 135926.3 377716.5 389907.5 457953.7 390736.1 272911.9 276675.7 360030.1 278551 276864.4 277969.2 320194.3 248653.4 186393.2 203540.2 238720.4 186835.9 157809.4 152417.8 6091.4 120970.7 0 0 0 0 0 24774.9 13718.8 16593.2 42100.8 89228.4 0 0 77044.6 133913.9 48630.6 154373.4 75936.5 39579.1 38023.7 10535.5 0 31599.8 21728.8 0 0 0 0 0 0 0 17200.8 250246.2 172040.5 127468 113405.8 127237.6 75287.2 117260 163545.5 70053.5 192558.2 203192 189058.7 140603.9 202746 174334.8 235681.7 309228.6 299127.5 0 0 0 108803.2 111124 130915.3 87538.7 175255 262804 159861.6 78154.8 136302.1 200918.1 178092.9 143504.3 158516.4 336863.3 80282.6 161807.4 208362.5 526959.5 241105.2 132668.9 0 0 0 0 0 0 79854.3 160707.9 233126.4 159540.9 131298.4 128361.5 126074.6 121725.6 53798.3 164209.8 182231 74954.2 217746.9 149938.7 123314.2 139031.1 159074.8 167626.7 80900.8 147248.3 0 23232.6 60514.6 218569.3 128486.7 121710.9 106748 112021.4 287887 127279.5 166053.9 146400.4 59399.3 129767.4 624337.6 160061.8 170264.5 107482.3 227018.3 173330.5 135476.6 132298.5 162282.3 0 0 0 0 1615183.9 0 107091.1 113311.7 135925.9 131773 127189.5 137635.3 135420.6 125295.2 132196.6 130667.4 116806.6 140752.4 125005.1 138646.2 135396.3 129120.5 132654.6 125298.1 137729.1 140327.2 141982.6 0 0 95638.2 112060.5 136010.3 125487.5 136627.9 115453.8 154660.9 133111.1 141381.4 122483.9 146877.8 128103.8 120290.6 123749.6 125774.4 130629.5 125412.5 135221.4 134908 120971.3 138144.9 0 0 0 0 0 0 0 73153.9 33439.8 105452.1 59381.4 115419.8 138273.9 0 183447.1 52344.2 115720.5 121718.5 100087.4 142358 151457.8 129193.5 257108.7 121320.6 202870.2 209475.8 41007.7 0 0 85225.9 78325.1 0 162667.3 181840.6 171822.3 113198.3 217169.2 210032.9 748142.9 204776.3 185950.3 128331.8 200698.4 172840.2 205356.7 279678.4 250556.7 142898.8 0 0 85312.9 214.0037_18.9 C07752 Alendronic acid;Alendronate;(4-Amino-1-hydroxybutylidene)bisphosphonic acid M+H-2H2O Unique InChIKey=OGSPWJRAVKPPFI-UHFFFAOYSA-N 214.0037 18.9 4 214.0038_294.5 5212902.3 1814100 947977.3 0 2293661.9 2535494.5 1664002.8 2228800.7 2452090.3 1734324.6 1719775.6 2239593.8 1567829.1 1148780.8 1500227.7 1940545.5 2098772.7 1915121.7 1840503.3 1061524.9 2005100.1 2014035.7 1906241.6 1211284.9 1776336.6 0 0 980277.8 942815.4 1217491.1 1631380.5 1512044.6 1631373.4 1558248.2 1762778.5 1487530.1 1576103.7 1869622.7 1453826 1849947.4 1521278.3 1636049.6 1529824.2 1477167.2 1445769.6 1446759.1 1555510.2 1066152.7 0 0 0 0 0 0 740208 641997.5 882115.2 1298954 1137643.1 1349624 974748.5 1109224.6 1388816.4 1282777.3 1466760.8 1710656 2036036.7 1265568.4 1001705.4 1722642.4 1898804 2734056.2 2604088.3 2417608.8 52530.8 220184.4 381270.9 1500999.2 1953140.2 1855895.7 1333052.4 1804449.7 2470500.1 2147683.6 862077.4 1768565.6 2168631.4 1811510.3 1479720.8 1681499.5 2232613.7 761047 1900075 2221821.6 2241499.4 2772629.2 2171435.6 0 0 0 0 0 0 1469793.4 2721579.1 3327196.5 2223085.4 1431167.2 1657428.5 1322033 1213365.8 1320053.1 1273185.8 1226222.3 1715780.7 1229180.7 1976819.5 1026551.9 1364624.8 1757160.9 569777.3 1102130.3 1502962.7 0 243668.1 1330515.5 2063621.3 1359498.4 1006008.8 1413452.8 1558203.4 1134799.2 1381372.2 1439341.6 2262681.1 751459.9 1380887.2 2360299.1 1084747.4 849666.3 906006.8 1244007.6 1261530.9 1414428.2 1130674.7 1360754.9 0 0 0 0 0 0 840945.8 827068.6 2267303.9 1120337.2 2329669.7 514995.1 2203964.4 1841152.8 1378070.8 1341827.3 1405717.7 2255250.3 1788458.9 1786205.3 2678451.3 1794038.4 1775530.7 1573525.1 1637798.4 1404208.8 1784573.1 0 0 1303484.8 1764359.6 933047.8 880894.5 1633967.6 1964729.5 1198113.2 1255416 462676.2 975688.1 1021597.4 1489451.9 799832.5 1103369.2 1417103.8 1568488 1414181.5 1998266.3 856073.9 492952.5 1711108.8 0 0 0 0 0 0 516446.4 841784.6 965003.1 1056882 542530.1 1046980.5 1474582.7 1102592.5 953530.4 1167851.1 968624 1145229.2 652227 1304387.6 1357770.9 1152526 1114784.2 1695014.1 2100648.8 2220903.6 409997.2 0 763910.4 1193641.5 1876135.2 1514054.9 1686790.2 1588822.3 987989 1418752.1 1682682.3 1694031.4 2182255.9 1551932 1837007.9 1583168.1 2139155.9 2134445.8 1691722 3428873.7 3204778.1 1884392 0 0 1518275.6 214.0038_294.5 C07752 Alendronic acid;Alendronate;(4-Amino-1-hydroxybutylidene)bisphosphonic acid M+H-2H2O Unique InChIKey=OGSPWJRAVKPPFI-UHFFFAOYSA-N 214.0038 294.5 4 214.0049_67.4 8126889 13796949 15512718.6 16021808.2 16609240 4745423.5 7377353.4 10353972.6 5396969.8 7273128.3 20826692.5 7578860.4 9991393.8 10094249.7 7055914.7 6732022.6 8726473.4 18068717.9 18303990.1 7847069.6 6678280.7 8476846.7 6322599.9 24275370.1 7769703.4 19444034 15546450.2 15299933 8278945.7 20439957.8 13979788.6 15067144.3 16163622.9 9119553.7 8098459.2 16966972.8 17678505 4223598.5 7783248.6 13334935.1 2791679.3 6611140.3 3930257.8 5180926.7 9925206.6 8492893.9 8662951.4 6624599.7 14232558.8 14318657 15432625.5 12847990.7 12929715.4 13666978 12426153.8 8958421.6 6090939.8 3960131.3 10730566 14975799.5 11356399.6 29112794.6 10223037.8 16755426.7 15519560.6 9357736.9 6384411.7 9344950.5 15777572.9 13367812.3 27883574 7161238.1 4173843.9 3831049.6 13939213.2 15075000.6 9207551.4 9551555 12686671.9 9374413.5 19001081 9932181.8 13260591.5 8939456.5 10542165 3254268.1 9408026.1 17517339.4 8580761.8 10734218.2 7541082.9 14869628.9 8175057.7 5296282.5 6548840.8 10104652.2 7400996 14752794.9 14380141.8 16112053.7 16528872.5 15553696.5 15253776.3 9464077.4 9746316.2 14902259.5 13319824.2 9107654.3 9890453.4 13411270.5 11235487.3 12514205.3 9751199.2 9467871.5 22669735.5 5189167.1 14821496.3 23852330.9 9753175 7690926.1 6717081.2 24256516 9987335 14745940.6 8055626.5 11856928.8 4219210.8 8715325.7 19554781.3 9318927.6 5086039.3 17713918.7 8155675.5 8912391.5 4755340.7 19383039.7 11682152.1 792017 6224303.4 8259895 9650210.1 5062006 8974507 6241321.3 10924285.5 14881145.8 17001591.7 17238435.9 15014530.9 16249635.1 15493842 6370803 7986200.3 12408817 5012816.6 3874071.1 3949979.9 13322432.8 8890895.4 5194619 6542133.6 6921544.7 18215389.2 6333027.5 15031677.1 7900860.7 4673298.2 4697985.4 10544652.9 6492953.3 8523793.6 7839996.2 9425840.2 17709895.7 10444721.8 14924592.1 23609347 12655900 10067134.4 10176439.7 15597084.6 7219895.9 4184922.8 7835850.3 17225797.3 11243696.9 10852777.4 10932584.4 17182194.6 6233283.7 6691742.4 15570153 12315588.2 17569435.9 10059150 11380342.7 21637079.8 13374516.5 21447991.6 17376702 16045182.8 15537028.1 11759640.1 11945387.5 11932960.9 12922099.9 9289156.3 9970206.1 9848765.9 21859518.6 10427881.6 7702690.6 10372993.8 5894980.6 17605226.3 12412726.2 8618717.9 15176845.1 7031883.6 9137186.2 10543869.7 12058896.3 17337992.2 17544813.3 13989589.3 10014585.4 19832515.5 20794048.6 3490372.9 14509240 12153005.3 9779575.4 4743975.6 3934908.5 653117.4 5865094.2 5486297.8 16412467.2 20461895.9 3859378.8 3657087.9 3137748.6 8792420.7 14534919.4 13536743.1 17379235.2 10708526.9 214.0049_67.4 C07752 Alendronic acid;Alendronate;(4-Amino-1-hydroxybutylidene)bisphosphonic acid M+H-2H2O Unique InChIKey=OGSPWJRAVKPPFI-UHFFFAOYSA-N 214.0049 67.4 4 214.0121_69.9 467170.4 483757.8 1962739.6 2501323.6 2207291.6 758749 639457.8 554518.2 417986.1 321478.8 331234.9 446383.9 127623.2 565952.4 481027.5 0 356626.1 0 609035.7 1003429.3 492125.1 705969.1 932243.5 4387810.9 513075.2 1512122.9 100233.2 419661.6 757758 3346673.6 1546778.6 1178074.1 309498.7 377046.7 331938.4 771096.8 21806.7 169662.9 385334 0 1586116.4 2597390.4 272566.6 494919.9 136124.8 343057.5 444497.4 436155.1 0 2147605.9 179611.9 0 0 0 0 0 733912 562471.5 355880.2 620944 471914.4 315842.7 922760.9 3249815.3 713318.8 597809.9 900146.3 1114183.7 524913 460051.2 1199018.9 512657.2 642361 1638483.9 1944160.3 0 3931103.8 592153 598374 717084.8 1590306.3 561942.4 523227.6 288441.4 437714.2 430333.3 337013.7 364534.9 1629722 276740.3 532726.8 1512532.4 536883.1 484308.7 1034232.4 381439 574763.1 430275.9 0 0 0 286308.3 4065959.3 373824.7 494035.1 3025378.9 505647.6 358427.5 1851192.9 1996132.6 340096.1 964308.1 423133.7 430475.2 690906 395489.1 1587634.1 1160094.9 552997.1 413694.9 331140.6 1341857 399528.6 4472958.3 390170.9 358476.2 457180.6 420050.3 1495316.6 445609.5 456160.8 832691.6 407166.7 613904.3 348221.3 5596416.5 374729.5 0 432734.4 503904.6 875832.4 376774.2 1883693.6 398356.2 872877.1 315146.3 0 0 2579393.3 0 1834759.1 7814.7 1855696.3 4072061.3 147531.4 283457 337663.4 1501764.2 252861.4 142051.8 76711.7 192255.6 0 1047295.5 0 677073.7 172028.7 192334.4 1367747.6 344394.2 150624.9 140151 0 1456749.6 1568312.2 1997706.5 607895 321718 103549.8 870791.3 292316.7 119755.2 772113.7 51902.9 4760931.3 937260.2 1739395.4 182161.8 17262.6 1792512.7 31621.8 1359598.2 775314.1 72839.3 109246.1 4180593.7 668603.6 0 866576 3170060.6 0 0 0 1334497.8 1629398.3 0 221884.2 258013.9 160081.2 0 262601.1 548258.2 281485.6 745391.4 5887477.4 91559.6 169070.1 58047.8 159762.6 272969.6 1065028.4 0 1119777 0 0 293286.2 0 0 1117107.1 1376435.3 797965.8 908697.1 873990.8 254095.6 0 505062.8 1575058.9 0 0 188375 944197.2 0 429159.7 2198351 0 0 0 214.0121_69.9 C03082;C07335 4-Phospho-L-aspartate;L-4-Aspartyl phosphate;2-Amino-3-oxo-4-phosphonooxybutyrate;L-2-Amino-3-oxo-4-phosphonooxybutyrate;(2S)-2-Amino-3-oxo-4-phosphonooxybutanoate M+H;M+H Multiple InChIKey=IXZNKTPIYKDIGG-UHFFFAOYSA-N;NA 214.0121 69.9 3;3 214.0229_100.5 117296.2 2625632.3 2035503.6 1681016 791931.8 1420135.5 1489802.6 783534.7 1177365.9 1277482.5 1515089.1 921325.7 1086120 928204.5 2022234.6 1224344.4 1508447.1 1783719.3 1163466.9 1191007.8 1401644.9 1620764.6 1825615.8 1511580.8 1843244.9 616955.1 839151.5 283216.4 1880774.2 2253300.7 1281008.6 2462754.1 1007479.9 1264617.6 2414754.8 1050043.1 1400028.7 1546325.3 2040286.4 1269624.7 1287094.4 2689242 3990804.1 1061468.9 1033774.9 1803466.5 1484896.9 1885770.6 1996086.5 578513.5 586374.8 3357762.6 2899566.2 679346 706158.5 1056181.1 648436.8 568201.3 1364211.4 954548 1628107.3 1316883.3 1547776.5 926293.4 2526631.7 1437023.8 1540420.4 773687.9 1556214 1444424.9 903436.2 1406578 939772.2 1699120.9 4734923.2 2314447.2 1000040.7 1457969.4 1073149.4 1393808.3 835443.8 1759184.3 2406166.2 1636135.5 1508151.2 1503183 1077651 1141666.5 1397363.1 843311.9 2384955.1 695048.3 754898.3 1916069.2 2185834.6 1243718.2 1497761.5 744165.9 642084.8 2370844.4 1912218.1 1217418.4 1444745.3 1506142.4 1256868.8 898891.4 1230661.9 1006395.3 2011269.6 1970724.2 1832228.7 1375682.7 1577288.6 1651882.7 1746267.5 1223928.3 1308942.6 1116813.3 1238921.4 1465453.6 1410308.8 1451064.3 1544023 1450573 1362863.4 1345282.8 3604996.8 1167989.4 979275.2 1287533.7 1290156.8 1284360.9 1404893.3 1341758 1178301.1 1361114.8 1253283.4 0 1345296 1298819.4 1378714.4 1177133.2 1224770.6 1152069.1 1520144.5 2088717.1 2012527.2 1228745.2 6773193.2 895805.5 3726021.1 0 1282960.1 591253.2 2252782.9 1733796.3 799994 1000618.7 314980.4 1504045.6 1874084 1467875 599792.6 461999.9 1283880.1 2747331.4 754187.2 1554147.5 2343205.1 1598729.6 903673.6 1611865.9 1063332.6 1831597.8 91491 802293.6 1237829.5 1254043.2 1227983.1 2522716.2 2020131.3 756844.1 1789932.7 1511251.1 942054.3 1097105.4 1310233.4 1122142.3 1695230.1 1871181.2 1302074.4 1221792.1 1100103.2 1505763.3 1384757.3 2574593.3 2713386.8 2218429 3104644.7 1973946.3 885563.6 1375184.8 1349199.4 1784922.3 1495401 1586901.3 2264106.6 1861090 1417580.9 985980.6 1260975.2 1746443.2 1175157.1 1737752.9 1348493.8 1961910.7 1570979.8 1428986.9 1157301.7 1460551.2 1477851.7 2579487.3 1669142.7 979232.8 1427354.5 1869764.8 1894220 1332568.7 1079661.5 1407788.1 1423123.2 1225636.2 987184.1 997326.4 6698520.7 1024096.2 1022247.6 1866082.8 1023509.1 1575277.8 1080329.7 1847564.4 1069705.3 782501.2 827969.6 1140624.8 1108683.7 214.0229_100.5 C13482;C17388;C17477 Phosphodimethylethanolamine;L-Galacturonic acid calcium salt;D-Galacturonic acid calcium salt M+2Na-H;M+2H;M+2H Multiple NA;NA;NA 214.0229 100.5 4;4;4 214.0512_295 0 0 0 0 3321222.6 1916061.4 1176739.3 0 2321666.7 852620 0 0 0 0 0 0 0 0 0 0 1184668 1099986.8 711720.8 0 1185292.7 0 0 2891873.7 5714119.8 0 0 0 0 0 0 0 0 3268633.6 2086264.1 0 477194.2 0 866463.5 0 471219.7 1476102 2188694 0 0 0 0 0 0 0 1237761.3 666235.2 1097415 1395605.1 1172512.4 888038.9 724096.2 0 1711292.2 809138.7 958335.7 2030830.5 1336357.4 3065215.9 2547368.1 2394024.3 0 5547003.4 1862840.1 1192704.7 1526159.7 848915.8 420831.8 5922770.3 1524551.1 1725169.1 0 3899278.1 4853201.6 1224840 289350.7 993194.4 691757.7 801431.6 1451746.4 11230686.9 689834.3 0 8331149 687140 486552.5 766040.8 1956212 186150.7 0 0 0 0 0 6599243.8 2635103.4 891982.5 0 1352488 759438 1004099.8 2991170.5 1092244.7 2591186.4 3009181.5 0 3041030.3 0 0 1632771.7 733269.1 0 0 0 0 1069468.1 0 5590991.9 1547675.3 0 418526 819605.4 0 564629.8 912417.8 328083.6 0 0 0 894916.7 845599.1 2194062.9 2448625.2 926660.9 1633887.5 2313640.3 878554.2 0 0 0 0 0 0 3117259.6 0 2009511.9 0 0 0 547070.5 1559731.5 2062096.4 2183996.3 0 0 0 2702266.5 734577 1939829.2 0 1068921.6 1121991.7 833356.3 0 0 0 0 0 7068863.7 1697901.2 3399330 0 2154133.1 443567.7 2642638 1238814.6 1321674.5 1108673.8 0 3441350.5 1034331.4 1768377.7 0 1363248.8 740342.9 1998602.1 909165.4 0 0 0 0 0 0 2283656.6 1235925.6 2506199.7 1935140.2 4034806 1922352.7 3845037.1 0 868854.7 628179.4 5343944.2 2565762.5 1051380.9 2060526.2 2026176.8 1329843.2 1546330.8 1848626.5 1612232.8 2112671.4 816628.1 0 1288523.9 1528374.5 0 1115877.4 1258072.9 1546166.6 1085099 13927570.5 1524081.5 831584.2 4033648.2 929350.3 1214270.7 0 0 983419.9 697352.5 0 930470.7 0 0 0 0 214.0512_295 C02712;C05526;C06677;C19102 N-Acetylmethionine;N-Acetyl-L-methionine;S-Glutathionyl-L-cysteine;Toluene-4-sulfonate;Tosylate;Eglinazine M+Na;M+2H;M+ACN+H;M+H-H2O Multiple InChIKey=XUYPXLNMDZIRQH-UHFFFAOYSA-N;NA;InChIKey=JOXIMZWYDAKGHI-UHFFFAOYSA-N;NA 214.0512 295 4;4;4;4 214.0575_80.5 1524262.4 8371604.4 6624634.6 6931826.4 4073078.1 5374099.1 2450796.4 2458380.2 4268546.2 3473182.7 2916713.3 1913801.4 2202098.7 6315432.5 3160382.1 386996.9 1784475.7 4367506.2 3856272.8 1785998.8 1971183.6 5511956.4 1367056 1484465.7 2632043.5 6778475.8 6651645.5 8411169.1 9029009.1 4135098.6 2484022.9 2874686.6 4073654.5 1411973.1 8938593 1182543.2 1500209.2 1881284.9 2572390.4 1765197.1 926132.3 2743394.3 2419836.6 923899.1 2708885.8 3154120.2 1157450 2355679.6 5706952.1 5595466.3 8606249.6 10460103.7 7752803.1 7963232.5 5952042.1 7069063.5 4304973.5 5073792.2 5254050.7 4076112.7 4092180 6335398.6 5334016 3083558.1 3543771.3 2480956 2350037.4 1473512.8 4321084.2 2610803.8 2852279.4 2437649.6 1667186.5 1258936 6714885.3 7290448 2461808.1 5144523.4 4093587.8 3451951 3538136.5 2724990.1 4585863.2 1011660.8 2116063.1 1367915.9 2197189.3 429304.4 2147302.2 1924055 1216111.5 1578893.1 3536207.3 524899.5 793648.5 1224638.3 1930653.3 5548788.6 5337270.8 9485050.6 8247359.6 5881748.6 6298730.4 5208278.5 5192161.8 3958987.7 4745227.1 4765494.1 2950376.5 6224678.7 2779603.9 2798255.9 2640208.4 2157362.2 2751796.1 2922526.4 3012346.8 1159124.8 3714517.1 2242938.6 1489482.3 1885845 3430151.6 5367167.5 2596402.8 2699979.7 4660716.8 2757354.1 1536324.9 3319629 2200834.7 2866262.6 2804222.4 3278227.2 1728451.2 2144810.3 1840680.1 0 1780734.2 1283817.7 2662033.3 2726212 1571890.6 1539788.7 3467640.3 2182138.7 8782552.6 9399709.4 13892113.6 9638072 11205642.4 2673028.7 5525021.4 3156169.9 4180164.2 4106608.2 1520364 2241840.4 2508628 2203389.2 3070260.4 2104226.7 1884637.9 1741571.9 3581650.4 3546750.2 2977288.7 2052199.3 2416853 1001785 1206774 2318564.9 3373669.5 7797088.2 3525210.8 2301152.5 2932372.4 2370465.9 4911433.6 3410230.6 3738186.7 5712197 2452019.8 1231611 1328747.5 2084563 2082407.3 2754111.7 4662601.4 3486919.4 1103851 1398742.7 3704392.6 1433059.5 2848557 2557117.5 8187317.1 9237102.8 8726581 11294188 6565264.5 7069565.9 2735961.4 4680822.6 4141349.1 1684466.3 1681595.6 1807901 2823221.3 930395.7 3885903.6 4263964 6202414.3 1911187 3926813.8 983099.5 2214729.6 2381914.7 4087906.1 2209709 754597.6 1071696.1 7539504.2 7466455.2 3525903.2 3087576.3 2638994.8 4245397.8 3044445.7 4417172.9 1484310.9 5650604.2 3804246.1 2979043.3 0 716451.7 5081777 1550539.4 2688496.7 1779787.1 2992094.4 1242678.6 404157.4 4602524.9 5460648.4 8353732.8 2540672.5 214.0575_80.5 C10897 Carbendazim;Mecarzole M+Na Unique InChIKey=TWFZGCMQGLPBSX-UHFFFAOYSA-N 214.0575 80.5 4 214.0676_71 295540.6 552621 1932468.2 0 0 519934.1 327030.1 0 409362 786091.3 0 0 0 0 0 1551013.3 728660.8 0 296174.4 196398.6 567051 446149.2 1408787.6 108324.4 286105.5 2872496.8 790073.6 178465 0 0 170409.3 184696 0 230140.7 0 0 1054320.2 914535.2 520114.7 0 269019.9 0 228890.8 1923315.7 240677.1 3163637.9 249195 550146.8 0 0 2124422.5 221125.6 0 0 0 0 142677.5 1207617.3 2703637.9 0 249513.2 583557.2 0 0 1387136.6 0 1947446.3 430230.7 1067904.6 568648.8 330714.9 379297.8 295730.4 857168.4 1518887.7 415618.4 103932.2 218314.9 251409.5 1088663 719851.4 223464.7 269631.3 807752.7 733827.9 386371.6 181443.7 212822.8 306581.8 1034954.6 823430.9 460219.6 1523057.3 416116.2 57897 804335.2 178695.8 4322572.4 680658.8 2375636.1 1737880.5 963353.5 2073461.8 665471.7 914632 4262640.2 0 1826132.9 430991.2 293649.2 413028.3 108366 146041.9 884990.9 1067448.6 255869 2675905.2 331033.7 557174.1 654980.4 385265.7 484041.5 286182.8 216816.4 1811522 0 0 165373.3 1342343 265399.2 1257039.4 1413116 1044043.1 188685.2 152865.2 27900.7 54731.2 0 651635.8 64111 918910.6 397594.8 1085906.2 53489.5 190777.4 564797.8 0 0 1144217.9 0 798315.5 0 0 0 376590.6 0 327128.6 0 1224629 915443.1 1127227.8 255602.4 0 0 0 0 622971.8 273388.1 305404.9 363280.6 3596048.2 231408.7 1257945.2 4182435.7 0 0 0 874196.5 692663 1138161.6 353973.5 0 0 784763.3 544740.9 0 0 859707.7 205937.8 1546854.1 0 0 0 810495.3 587196.2 828591.2 0 0 886379.3 0 3337067 0 0 86879.9 218992.5 0 206913.3 1086519.1 55567.7 0 727871.8 1601541 607139.6 2026045.2 635755.5 1149334 222744.2 90589.9 142600 123482.5 1286635.7 2450912.4 496555.3 0 0 0 735334.2 0 1746988.4 110106.7 149976.4 2558067.1 139697.1 1454079.6 0 385234.1 40535.5 0 0 380107.7 0 706586.1 1264836.1 0 0 0 0 214.0676_71 C00121;C00181;C00216;C00259;C00309;C00310;C00312;C00476;C00508;C01394;C01488;C01508;C01510;C02096;C02204;C02205;C02479;C02604;C05052;C06115;C08346;C08353;C08354;C10661;C11476;C16639;C16850;C20569;C20637 D-Ribose;D-Xylose;Wood sugar;D-Arabinose;L-Arabinose;L-Arabinopyranose;D-Ribulose;D-erythro-2-Pentulose;D-Arabinoketose;D-Arabinulose;D-Riboketose;D-Xylulose;D-threo-Pentulose;D-Lyxulose;L-Xylulose;L-threo-Pentulose;L-Lyxulose;D-Lyxose;L-Ribulose;L-erythro-Pentulose;L-Arabinoketose;L-Arabinulose;L-Riboketose;Xylose;D-Apiose;L-Lyxose;L-Xylose;L-Xylofuranose;beta-D-Xylose;alpha-D-Lyxose;alpha-D-Xylose;beta-L-Arabinose;alpha-L-Arabinose;Ribulose;L-Arabinofuranose;beta-D-Apiose;beta-D-Ribopyranose;Ribose;alpha-D-Ribulose;Dubamine;L-Arabinose;beta-D-Ribofuranose;2-Amino-37-dideoxy-D-threo-hept-6-ulosonic acid;beta-L-Arabinofuranose;5-(47-Dihydroxy-2-oxo-2H-1-benzopyran-3-yl)aminocarbonyl-4-methyl-1H-pyrrole-3-carboxylate M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+H-2H2O;M+ACN+Na;M+ACN+Na;M+Na;M+ACN+Na;M+2ACN+2H Multiple InChIKey=HMFHBZSHGGEWLO-SOOFDHNKSA-N;InChIKey=SRBFZHDQGSBBOR-IOVATXLUSA-N;NA;InChIKey=SRBFZHDQGSBBOR-HWQSCIPKSA-N;InChIKey=ZAQJHHRNXZUBTE-NQXXGFSBSA-N;InChIKey=ZAQJHHRNXZUBTE-WUJLRWPWSA-N;InChIKey=ZAQJHHRNXZUBTE-WVZVXSGGSA-N;NA;NA;NA;InChIKey=ASNHGEVAWNWCRQ-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=HMFHBZSHGGEWLO-HWQSCIPKSA-N;NA;InChIKey=SRBFZHDQGSBBOR-TXICZTDVSA-N;NA;NA;NA;NA;NA;NA;NA 214.0676 71 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 214.1186_85.9 0 0 1486610.2 1084253.9 0 0 0 0 0 0 449169.2 3213882.1 0 0 0 0 1005956.6 0 0 0 0 0 0 0 0 1201874.1 2579461.3 179453.7 0 557049.3 0 0 0 0 0 0 0 0 0 0 0 4460341.1 0 0 0 0 0 0 941651.4 1719515.5 0 0 4014654.5 4625478.1 0 3036573 0 0 0 0 0 0 0 0 44643.2 0 415148.4 0 0 0 0 0 2578377.4 1841756.5 2213451.8 2572235.6 0 2002022.1 0 0 0 0 1096935 0 0 351277.3 0 2642733.3 459840.8 173728.8 171340.2 0 607490.8 1447268.3 0 0 383804.5 2195994.2 1012316.3 0 212513.5 1588407.7 1961321.3 0 0 0 0 0 0 0 0 0 0 1741432.6 0 0 0 0 2838098.4 0 0 0 0 520163.8 0 0 1860639.4 0 0 0 0 249607.3 0 0 1882287.9 223263.9 0 0 0 0 2440728.1 1228881.9 0 0 3620297.8 0 4420912.7 2999981.9 1966078.5 654184.3 1880681 0 0 0 0 0 438424.5 0 739386.7 442502.6 0 559749.7 0 0 0 5812251.2 0 2362602.8 1436791.2 539699.3 0 0 1013357.8 1962331.5 1507004.7 0 0 3118573 0 1415914.5 503796.3 0 807732.7 0 0 0 0 0 0 0 420780.2 0 0 0 0 1297151 3255061.7 791051.3 655621.2 564086.6 1445202.9 620308.5 0 0 0 0 0 0 0 857827 0 0 0 0 0 3569336 0 0 301957.3 0 0 0 2321076.9 3758487.4 0 0 0 0 0 0 0 548235.6 413936.1 0 0 0 0 0 0 0 2155522.1 0 0 493000.5 1470335.5 0 0 214.1186_85.9 C07805 Formoterol M+2ACN+2H Unique InChIKey=BPZSYCZIITTYBL-UHFFFAOYSA-N 214.1186 85.9 4 214.125_25.1 0 0 0 0 0 0 0 0 0 328959.7 2755608.5 3863049.1 0 0 1382328.4 0 0 0 0 0 0 2427129.3 0 5245953.4 0 0 0 2579526.6 0 0 0 0 0 1711471.5 0 0 0 317400.3 0 0 0 0 5841137.6 0 0 2343197.5 0 0 0 0 0 0 0 0 0 0 0 0 2293201.3 0 549741.6 3963339 1694468 1639149.8 5665753.2 0 0 1797560.2 1072266.2 2863339.7 0 1102580.8 0 0 0 0 659611.2 2547958.4 0 848866.2 1664349.8 0 0 0 0 0 0 0 0 0 6656126.8 0 5360584.1 2937328.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 425227.2 0 0 0 0 1510517.4 0 2705488.1 0 0 0 0 0 0 0 0 0 967128.7 0 0 4647744.3 0 0 0 0 3401897.1 3250597.6 0 0 0 212007.5 2424719.8 0 5189626.1 0 0 0 0 0 0 0 0 0 2832035.2 0 0 0 0 0 0 0 0 5829240.6 0 6087441.5 0 0 0 0 0 0 1286999.9 0 0 0 0 0 1856637.4 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 2199437.4 3520794.9 0 0 4562514.1 0 570158.6 0 0 0 0 0 2812624.8 0 4586037.7 0 0 0 0 0 0 0 0 1380107.7 0 0 0 0 0 324509.8 1827787.6 0 0 0 0 0 0 0 0 0 0 0 0 0 214.125_25.1 C07827 Butabarbital M_[+2] Unique InChIKey=ZRIHAIZYIMGOAB-UHFFFAOYSA-N 214.125 25.1 2 214.1434_20.5 13868989.1 1341430.9 7518796.4 7635978.9 15358870.6 3410833.6 1431168.2 8057990.4 7305315.7 1487434.8 889186.2 1759114.4 11028299.5 8758902.6 2898595.5 21892787.2 4573299.4 24268331.4 17680609.9 5086453.1 8389168.3 1898171.6 1168533.7 891968.3 10335466.3 7609794.7 7707983.7 0 1873943.3 8347995.8 11946188.3 26619288.7 8530756.1 220740.1 3368486.6 1315841 7062035.9 2156703.1 2061989.9 14326303.5 13283994.1 6562007.2 4426352.2 19160030.8 1468917.8 151443.5 14816503.7 4969247.9 6368485.4 6729560.1 814612.8 1493554.3 9415145.7 10947105.6 15441009.5 12252992.8 1687706.6 3591354.5 391282.3 1822335.9 11016186.1 2822367 2634860.9 3279753.8 706166.8 15223230 7177887.7 2075333.3 4818853.7 3482119.1 5767141.1 30456741.6 4366344.3 7057721.6 9530727.2 8943351.5 2989396.4 6594434.1 5990411 4956928 847772.1 16736114.4 6259205.8 1387910 13417156.1 5175082.7 10008307 2713349.3 3959070.1 28790825.2 431220.6 7405855.4 4708424.4 449028.5 8089283.1 9898419.2 3234139.9 9129931.5 7910061.5 1094557.1 2413610.7 8350756.8 9518659 6450014.1 14050561.1 22656494.2 3618498.7 3419640.4 5370658.9 3086031 0 9682754.8 8176699.1 12513105.8 2321210.4 1543309.3 8583402.9 3622224 2807595.7 7322280.1 21865897.5 10053554.4 1751433.7 8073782.7 6143986.4 18699157.5 0 2205484.1 9679072 1943553.4 1368015.9 678101.2 9686323.1 22559763.1 4628468.5 0 378025.2 135613.6 15485361.8 12979816.8 2980933.1 7437453.4 23254244 5449187.4 2098092.3 10256551.7 8807185.6 6234818.2 33435.2 1834967.8 5042565.6 7730671.6 20427993.4 2918631.3 514734.3 12637183.8 16573045.8 14589532.7 3783140.5 3634351.5 5521445.3 6319136.2 2116262.4 9821017.6 2259332.4 1547513 12051717.8 3465499.3 1597752.8 23530929.7 1545034.7 1974512.5 4617415.8 8195019.9 7711368.1 14086202.8 7550448 992369.4 7190042.2 2288648.1 10181187.8 1936827.6 5470697.3 2577724.9 2293354.1 9154473.2 609930.4 6307030.1 1559119.6 10036123 33348864.2 18598973.6 6663158.2 9747505.7 6384214.2 2248902.2 7849339.9 5390203.3 4620086.9 2769330 9044865.8 7789899.4 3838173.5 2665038.3 2456214.8 1866394 15014997.7 1974691.6 3504303 1555190.9 13681851.7 2251812.2 12794758.3 8690513.6 16759307.9 1485081.5 4573569.3 1700956.6 6549654.1 5360743.1 7289668.5 3966151.6 8207821.4 8223321.3 11241564.3 2539074.2 1382351.5 7075490.9 2554292.3 20404860.8 9694443 38656046.8 3346045.6 4825666.5 19452334.5 7956538.3 2726992.1 1388040.1 3522183 7049872.7 5850142 6760612.5 4981196.4 8537329.4 7818245.7 1582097.2 9297207.3 214.1434_20.5 C11844 N-Heptanoylhomoserine lactone M+H Unique NA 214.1434 20.5 3 214.1802_108.4 1054695.6 93967.4 1765517.6 749380.9 900707.2 1661762.5 1038370.9 1000909.1 1178414.4 610414.6 571928.5 659067 1036118.7 647120.2 427768.7 1669797.1 1498841.8 1540133.7 525971.8 989507.6 111447.2 891420.9 1129850.5 913661.7 508305 1430099.8 795187.7 621664 695365.6 60592.8 453206.8 613700.9 369988.3 784618.2 887438.4 824190.6 1100508.5 620628.2 646035.8 1107304.9 805670.3 341645.7 705044.5 336380.5 452869.8 614855.8 895928 851652.8 539766.3 650893.3 696243.6 1386900.4 310473.9 515417.6 998280.4 1162029.9 1368862.3 866861.8 743435.5 1032971.3 451041.8 1026909.9 538536.5 704760.8 584813.4 651187.5 1208628.6 1044391.7 559184.7 399978.8 913085.7 338524.4 764904.4 541740 323002.3 2176089.8 901987.6 530414.6 621333.6 806434 860332.2 764147.6 598754.6 606094.8 710947.4 186008.9 901766.4 562833.5 1065658.2 832312.4 565178.7 661609 294238.4 285754.8 338244.6 702247 468116.8 1503353.9 660072.7 510180.4 1804122 1488282.5 1315770.2 926025 654458.6 781073.6 316911.5 862712.8 523094 267701.4 1591792.5 1324325.4 292274.7 890977.8 761111.7 702297.1 916308.2 572776.8 333630.1 569792.6 1042604.5 644747.1 510840.8 894033.1 766816.5 272678.1 1005663.6 1325313.9 545113.2 535130.1 472968 297021.5 675082.2 622438.6 706302.1 576907.5 576999.7 246144.7 817089.9 466942.9 766272.6 303864.9 719354.1 511434.7 189291.1 1144925.1 344131.4 662145.9 0 1015397 819538.9 758428 830165 342944.4 253609.5 748097.2 537949.7 691665.2 419805.9 242268.1 575980.9 401862.7 691142.1 1274323.6 488995.4 758172.9 1132629.7 738396.8 658699.7 921838.2 532987 409148.3 810365.4 1836415.4 1324748.3 665372.7 306098.3 404480.9 571398.6 219553.4 980120.4 1377766.8 928426.1 593602.4 1001190.7 301058.8 1257802.9 373708.1 367631.4 573513 413980 880859.1 1008570.2 813379.6 319608.9 538627.6 1918479.7 1119151.8 236411.5 237201 233379 587416.2 672965.3 546109.4 600058.7 992914.8 1196597.3 668829.2 280154.7 1103328.2 790391.9 907341.9 592179.1 744938.9 987412.3 715903.6 603610.4 428903.8 483901.2 359931.3 569550.1 368322.2 339807.6 1025410.4 366283.4 677740.5 790395.8 299870.6 660109.8 341833.8 1452293.9 0 408719.1 516655.2 2432087 1122466.8 768072.9 720472.5 1236491 460646.8 426937.1 450281.5 809357.9 613223.5 1010034.6 701021.1 502605.2 214.1802_108.4 C01390;C01571;C01949;C02020;C02223;C02904;C07329;C12289;C12292 Prenol;Prenyl alcohol;3-Methyl-2-buten-1-ol;Decanoic acid;Decanoate;Decylic acid;n-Capric acid;Pentan-2-one;2-Pentanone;Methyl propyl ketone;Cyclopentanol;Cyclopentyl alcohol;2-Methylbutanal;2-Methylbutyraldehyde;p-Menthane-38-diol;(-)-38-p-Menthanediol;3-Methylbutanal;Isovaleraldehyde;Isoamyl isovalerate;Ethyl octanoate;Ethyl caprylate 2M+ACN+H;M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;M+ACN+H;2M+ACN+H;M+ACN+H;M+ACN+H Multiple InChIKey=ASUAYTHWZCLXAN-UHFFFAOYSA-N;InChIKey=GHVNFZFCNZKVNT-UHFFFAOYSA-N;InChIKey=XNLICIUVMPYHGG-UHFFFAOYSA-N;NA;InChIKey=BYGQBDHUGHBGMD-UHFFFAOYNA-N;NA;InChIKey=YGHRJJRRZDOVPD-UHFFFAOYSA-N;InChIKey=XINCECQTMHSORG-UHFFFAOYSA-N;InChIKey=YYZUSRORWSJGET-UHFFFAOYSA-N 214.1802 108.4 4;4;4;4;4;4;4;4;4 214.253_22 656185.4 1388057.8 414081.8 316163.3 860222.8 745944 851554.7 456565.8 569439.5 474556.4 548314.4 569737.7 658710 796861.9 425028.7 409900 517990.3 522386.9 457817.7 471090.7 553809.6 573534.7 644536.7 467390.2 565336.4 374731.1 252878.7 605418.2 510715.2 554193.4 542316.3 844538.2 404977.7 430528.1 815360.2 547892.4 577961.8 592417.5 539267.9 468087.8 562150.7 437679.3 526579.3 615913.1 494064.6 1209281 515142.5 1987862.1 406031.9 319934.1 492509.9 284691 257919.7 373891.7 512237.7 496636.9 561170.9 586435.6 455521.8 424311.8 772447.7 875165.6 693320.2 1074052.7 626411.3 592798 1239117.7 448827.9 834919.2 896825.2 699257.6 479069.8 513214.8 517807 299950.2 153154.2 842795.5 605578.6 538536.4 1038831.5 491700.6 896072.1 849969.7 789512.1 564782.3 505613.8 371357.4 382916.3 596616.4 408555.4 524405.1 406691.9 436357.3 569528.8 487433.1 512553.6 1409217 337184.1 106512.7 258252.4 396249 237693 34938.6 631560.2 900723.5 477589.2 1430550.8 530024.5 366689.7 654195.4 548320.8 535504.7 421664.4 604611.4 538737.7 499066.3 623741.4 509758.1 918233.4 446019.3 744024.9 415623 507971 229771.4 558518.4 1123833.6 392359.6 687047.5 609094.8 577675.4 520084.2 428157.7 546758.9 406727.2 1467245.3 1011058.2 705237 398858.6 609706.6 517685.7 502451.1 465140.4 642834.4 432367.4 774022.9 378274.2 360906 321489.9 384707.8 251334.7 33549.8 54580.9 637845.3 895665.3 536828.9 994458.3 701835.5 727470.1 546890.8 581470.3 686741.9 672365.5 395966.8 925253.5 629651.5 912217.5 599374.9 703213.4 338567.8 921592.8 583688.2 700901.9 486510.8 136967.7 0 693721.8 1078494.5 815881.5 715038.8 735347 609877.4 582005 733302.9 571912.5 546333.9 656556.5 658660 867728.9 475727 411871.7 662359.2 1109756.2 368277.4 474965.8 858602.9 659154.4 399268.9 106338.9 391053.8 916699.5 299944.9 171394.5 544691.1 641582.1 699947.9 428082.8 2086945.9 509494.9 577388.3 475207.8 515346.7 474201.7 589073.3 869925.6 614648.5 647408.9 524076 595113.4 690584.3 536089.4 434471.8 444746.4 186973.9 0 646733.6 439664 429777.7 608046.6 693467.9 425910.8 480707.4 694847 743567.5 623098.3 598762.1 673063.2 724427.8 501482.9 428784.4 648272.8 750419.8 531621.3 534782 312415.7 244954.7 368628.8 651975.4 214.253_22 C11271 n-Hexane;Hexane 2M+ACN+H Unique InChIKey=VLKZOEOYAKHREP-UHFFFAOYSA-N 214.253 22 4 214.5527_294.4 0 0 0 0 0 0 513975.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1914908.1 814371.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 707188.3 1177897 0 0 0 0 0 0 0 0 1175648.1 1002798.9 588749.8 661501.4 852965 984123.4 1758386.5 0 818942.6 0 613611.3 763125.8 370442 1133316.6 671560.9 544971.6 0 2942463.4 644386.6 862650.7 0 0 929522.2 2193325.6 771121.2 472977.5 0 1292872.6 2163759.8 650788.3 610852.2 1040564.7 0 698157.7 826479.2 4633002.5 0 0 4905062.1 1359681.6 0 797233.5 714274.6 0 0 0 0 0 0 1157525.3 828155.9 0 2179639.4 430856.7 0 0 1103892.8 577771.7 272953.1 688879.2 0 671022.9 0 0 0 432126.9 0 0 0 0 0 1994298.3 1440128.8 0 0 0 0 0 0 0 0 0 0 2950406.9 0 499664.1 0 1169789.5 818393.9 0 0 0 0 0 0 0 0 0 2022581.2 0 0 0 0 0 1251369.4 0 0 0 0 0 0 1517310.3 0 837244 0 0 0 0 0 0 0 0 0 2047117.4 1233881.7 1720190.4 0 1095658.9 0 1501665.9 0 0 230958.3 0 1199902.9 0 453905.5 0 0 0 1376569 1135014.8 0 0 0 0 0 0 1205849.7 0 897762.5 0 1397479.7 704192.9 1338594.8 0 0 419688.5 2060057 873415.5 0 977882.3 778882.2 1179795.2 937298.3 1097317.9 795190.3 632297.6 0 0 1066231.9 1022258.9 0 0 1110622.8 967627.9 873255 6426628 787057.4 0 1921208 0 1137650.8 0 0 0 0 0 0 0 0 0 0 214.5527_294.4 C18644;C18889 Azinphos-ethyl;Pyrazosulfuron M+2ACN+2H;M+ACN+2H Multiple NA;NA 214.5527 294.4 4;4 214.8357_57.3 21788874.1 65259672 53431754.6 52504056.4 28035957.9 32400178.8 28810835.2 28039535.4 33691829.6 31871215.9 29735488.1 28910264.7 25148313.9 29482464.6 27581929.6 27171480.9 30275699.1 32704496.8 31333569.8 30185283 31828621.3 31599512.1 30192398.9 27192876.4 34069439.1 53757422.2 55635770.7 46417919 32541409.3 35465531.5 30436709.7 35185256.1 35515235.2 28430195.7 39094321.2 29399209.8 31814720.2 31875829.6 30592662.3 27989078.3 22655744.5 33069577.9 31247914.6 28026254.7 23676463.7 29435024.1 27384348.7 30128916.2 51251033.9 45691540.6 49949144.1 64944292.1 53244392.7 57606643.4 28810627.2 30826933.2 29696489.4 31315900 27616135 28285624.5 31033929.7 28951274 33151562.4 26143353.1 28220151.9 30985201.3 36127816.9 29717806.1 28157260.1 28607638.2 30497080.8 37142094 28996047.5 27570607.8 54617271.3 51418157.6 27427729.4 26364174.2 28326751.5 29176766 29863264.9 25652830.1 40018623.1 28550844 26915779.7 30034461.9 28640824.9 25803381.9 32815416.7 38708573.6 28243625.9 28137421 43248265 28367035.9 30417774.4 27579908.2 34326066 45083352.4 45804896.8 51578865.6 52668430.9 45348370.7 49986311.1 29756362.8 30807808.8 26078719.1 27191482.9 30676707.1 32111074.1 31079386.9 29238834 27415940.9 30152886.7 30914071.6 32504176.9 27741941.1 28993793.4 26878588.2 31038696.3 31066402.5 29546832.6 30760350.3 31903594.3 48100359.4 29894244.7 29496744.7 56580650 28351005.2 26077688.9 26584289.9 30029094.7 32657056.9 33249643.4 32051336.8 31388219.6 29520455 27832284.6 57036412 29427929.3 27348623.5 28993682 26018024.8 29738004.8 26786235.1 32958429.8 30053087 57870579.8 55428001 56914483 57772456.2 68122310.4 31593767.2 33992259 28699757.8 31906788.6 31342231.5 31322241.8 28535852 34169469.2 32729360.5 32728892.7 30944197.9 31692578 30182895.6 33644689.4 40722139 32943791.3 30861520.2 32698740.3 26932567.5 27282221.8 27628664.2 29601510.5 51232345.9 37057248.8 26894227.9 28076671.8 27202502 29219568.1 31587346.7 32092108.8 28839351.4 28195344.3 28459436.3 30645088.5 30193892.8 29219008.2 31788525.2 27813385 30310933.6 29965129.4 28398773.4 27858958.7 31124849.6 32761266.5 31612058.9 59474250 63944066.2 44798237 59802619.9 49322221.6 53896654.2 28549099.4 33836458.2 28655877.4 24969722.8 30996381.7 28074029.5 29919775.5 26246218.2 32096780.5 30299705.3 45648504.6 29815614.3 31682571.1 27241284.5 29800832.4 23036063.9 30846786.9 29405583.7 30001137.8 33973700.7 53258347.3 47960767 29130851.4 30279421.4 31558655.8 27384533.1 25637952.4 28488338.2 24772982.9 45319213.5 27552714.7 27115438.3 0 30961988.5 28100255.5 29446070.5 32120402.3 34924620.3 28703446.2 35061691.1 26512640.4 45221198 45597569 50129223 23639113.5 214.8357_57.3 - - - - - 214.8357 57.3 4 214.9177_117.2 6797115.1 19351905.7 18985189.2 20043595.7 10985663.4 7333886.1 10154578.8 12666927.6 11207732.3 9870271.4 9639702.6 11590143.3 10195237.6 8386576.6 10482837.4 8542675.2 8125987.7 8026272.8 9046386.2 9813021.9 9789306.3 8340617.4 6919047.3 8504944.5 8280789.4 23831500.9 20067063.6 9056969.2 8531366.5 5397716 10607196.8 6469042.6 9979240.6 10080114.8 8198059.3 10585298.4 10486140.4 10350595.9 11738825.8 6693987.1 7267227.5 5922626.7 8195111 8859537 10407479.3 9481626.5 11547811.1 9358670 18230423.5 18043703.9 30882437.2 23959379.5 27096705.8 24225601.7 9877922.2 7009697.5 10431669.4 10908899.8 6109331.9 9204068.1 8422564.3 7608997.6 8107987.9 9678674.2 8655771 8811097.5 7156761.5 8986109.1 7656951.3 9615381.1 8907154.7 8618760.4 9800592.9 10309867.1 17778261.8 22966430.8 8631167.4 9578633.5 10022918.7 9904156.1 9861159.3 9702607.2 9033581.7 10048346.5 7838746.4 9993176.3 9618210.4 9073720.7 8681105.8 7553555.6 7394172.8 9491030.2 10574489.1 6702736.9 9405814.9 10753537.6 9990015.8 20087794.4 17496127.8 21156725.8 27719627 15973029.4 14557155.8 6342951 7401885.9 9402292.9 9037314.8 11950541.4 6632678.1 10474932.3 9066752.2 10789950.3 10355752.1 9753276.6 7668464.3 9745112 9557273.3 9285623.3 10035415.6 10008860.1 7681904.1 10359007.3 7669594.9 21712711.1 9879702.7 9140491.6 14684132.1 9957862 10854475 9377769.7 8832763.5 10184547.4 8687872.9 9926809.1 8609215.6 8030292.1 9939915.8 16875516.7 8722629.9 8393086.3 8780042.8 9772470.6 11368021.7 9795491.9 9092689.5 7831471.9 20553370.9 19745036.8 29576090.5 16957272.3 10923131.3 14192815.2 5770466.3 10198878 7752721.1 6835516.4 6202995.3 10924904.6 10992608.3 5607677.3 8399513.5 7737928.6 7265276.5 9802784 5221855.8 6357551.8 7277601.4 11317926.5 8554250.9 6262746.6 12012366.7 8340674.2 9540948 22270019 18428491.1 11739122.5 11517654.8 12218152.5 12340295.4 10491027.2 12254672.7 13654967.9 11718437.5 10481865.8 12136004.2 11617670.6 10204624.2 9881453.2 9433049 8900405.5 11000194.6 11442378.2 13550196.4 10248722.1 7442889.8 8379789.5 18652310.4 20607216.9 29948596.2 28792235.3 20778552.2 17500407 9741250.3 4273236.4 11172370.7 10501426.9 7596404.4 8029295.9 7599655.2 8541961.1 9834411.5 7324710.7 5904842.4 9685147.8 9934736.5 8491268.7 10261461.8 9627660 9277195.9 10568085.6 9618847.7 8422929.4 25193149.3 24021207.1 9284392.4 10146776.5 7381321.5 10158519.2 9371938.8 10143283.4 9098896 9690798.5 11135492.2 10686682.1 15916399.3 10447005.8 10779046.1 10319406.9 9903609.2 7313371.2 10234648.9 5266029.2 10012256.5 16719193.4 13789205.4 19951547.5 9641194.8 214.9177_117.2 - - - - - 214.9177 117.2 4 214.9177_295.1 1884875.9 3040568.1 3073033.9 3104049.7 2330503.2 2145105.9 2406698.4 2773545.3 2485238.5 2329438.1 2586072.7 2662070 2461469.7 2313284.3 2358193.1 2581786.2 2524277.7 2405411.2 2637875.9 2265492.8 2710364.2 2383904.7 2286210.9 2689412.2 2509268.4 3037571.1 3133817.2 2397065 2376780.6 2169388.6 2768666.8 2345041.9 2852910.8 2933136.3 2294491.6 3117363.7 3096306.1 2964810 3051562.6 2654640.5 2770281.5 2507014.5 2805140.9 2898720.9 3536732.8 3207482.3 3396989.2 3394966.2 3812507.1 3995882.5 4114824.7 1842144.3 2431150.4 1935574 2784719.6 2502372.3 3013249.5 3267490.4 2366530.9 2681215 2414896.6 2449962.6 2303960.9 2666628.3 2354326.7 2531542 2390296.6 2621400.2 2538714.3 3100278 2694025.5 2932207.7 3018552.7 2716004 1893764.7 2050089.8 2843930.2 2891860.8 3127543.4 2986283.1 2830448.3 2666628.7 2396219.3 3345621.1 3290060 2890848 3601990.7 3135873.1 3189581.9 2978940 2499479.7 3390984.9 3635952.7 2444499.2 3731705.1 3724538.9 3208272.3 2738345.8 2038570.9 2366258.9 1927145.8 2097835.1 1879017.4 2195025.1 2026021.6 2802752.4 2493973.1 3548393.8 2499449.3 2531786.5 2727408.2 2788037.3 3313430.6 3021413.1 2654684.9 3076250.9 2950931 3192698.8 3072856.4 3108078.2 2642518.1 2904918.3 2745599.5 2665370.2 3034876.6 3020841.1 3164874.6 3268474.4 3695004.5 3100401.7 3285738.1 3177861.1 3284926.9 3069327.4 3381648.6 3306242.2 3397529 3796785.2 2771548.2 2974126.5 2674867.9 3454380.8 3258164.2 3229668.1 2958937.7 2533838 1764746.2 1892994.4 2630500.9 1728466 1931440.9 3584928.5 2685304.3 3444081.7 2266422.3 2821398.6 2847707.7 2868966.5 3324113.5 2479700.7 2965588.7 2612551.7 2554690.1 3215818.4 2367800.7 2202912.7 2820602.4 3157608.9 2956401.6 2586023.8 3117471.6 2942765 2967994.4 2619601.3 3375048.4 3407033.1 3407959.4 3208691.9 3190673.9 2528020.2 3121569.2 3580849.7 3292698.6 3105361.2 3164008.4 3110290.2 2710586 2695140.4 2846504.1 2417532.3 3093477.2 2836449.8 3983981.2 2882468 2398663.1 2495696.4 2176407.7 1781915.5 2333201.2 2149804.7 2373427.6 2147117.5 2573177.9 1761954.4 2981202 3158265.6 2216523.9 2290112.1 2807193.7 3391888.1 3327388.1 2831893.7 1740354.8 3125242.5 3318655.7 2438127.3 2972735.9 2967113.8 3102417.2 3323179.1 3327498.7 2541288.1 2009116.8 1656167.9 2523052.1 2937893.7 2264032.8 3032327.6 2895940.3 3125476.1 2887755.1 2925456.2 3241381.8 2933111.7 3291796.5 3371994.5 3098194.7 2870685.5 3374179.6 2510944.2 2976955.1 2363087.2 3013676 2557916.4 2949392.9 3146511 3357149.2 214.9177_295.1 - - - - - 214.9177 295.1 4 214.9426_206.7 11239187 3685712.6 3264058.5 3671792.3 3410830.1 0 11337471.1 6790567.8 10080535.1 18306718.5 0 18609822.3 22762037.9 22707755 20302868.8 27622684.3 29337985.6 28128798 15707142.2 21433609 19892201.9 13216446 18765327 0 17084789.9 3033405.2 2901282.1 21596198.7 3491053.1 17955107.7 10619753.4 35414834.6 24632098.3 24425473.8 5207088.9 21763454.2 16690932.4 11492888.7 11649145 15960227.8 18063226.2 31643074.8 14310675.1 5737120.5 4098370.7 4810540.6 3435798.7 5843048.6 8328367.1 4091909.8 2510928 0 0 0 4749177.3 16227426.3 10371154 8627260.1 24971483.8 7954612.1 15058301.6 12686448 13057171 6648021.7 14040376.9 9813966.5 20213432.1 7435635.3 14740479.2 9657687.7 22757602.4 11156420.9 6164591.9 8176518.3 0 1754971.6 10650613.6 8090600.4 10146736 10321224.7 11187418.1 9689933.6 8388967.1 11030818 15490486.3 9693873.1 12159550.4 13961310.1 12181220.5 28319369.7 11872467.3 29962566.2 24535892.7 27322754.4 21918760.5 14136649.6 6330483 1325473.7 3101533.6 0 0 1030280.2 2559326.3 8561233.5 8992946.1 5034986.9 6789690.5 4540637.2 13576951.8 8637840.2 8587975.4 9734241.7 8980450.2 12112883.1 6663915.5 7201731.6 6863243.2 27656202.8 14169519.4 21274541.9 39991504 26342413.4 22863076.2 1905918.7 6825227.3 19632405.3 10373053.8 13768344.9 18851952.6 5873526.7 21122593.5 25502104.6 19227188.2 9996756 21608385.2 31122213.7 26352984.1 0 18247783 8131104.2 11969903.1 13113670 6261059.7 13148344.5 15365436.6 9151807.7 980602.4 1438013.8 0 9663205 16139415.7 10236624.6 18339638.6 24481665.5 9832163.4 26318415.5 35882927 16445170.7 20576076.7 6666470.7 21099270.3 12851758.8 36814816.8 22873512.7 39080605.8 5676762.3 11419257.6 8903167.1 24970663 30417422.6 15009370.5 16910054.9 9887520.9 11263525.8 12452236.1 15440046.4 15260254.3 1271821.4 13244781.8 6452942.7 10117657.8 9491580.1 12981563.2 13679494 12978893.9 15870657.8 4987660.2 12168615.6 2657021.7 11907916.8 8598408.4 7223160.9 4298705.5 7957119.9 7825151.9 11755074.3 2824668.5 6063659.3 398344.9 0 2818666 5796631.5 8278544.5 45254642.7 9916336.6 8013313.9 20431020.2 10233924.3 6042286.7 10267875.4 8110113.3 14982073.1 11009799.2 8753884.5 8954486.3 13115041.6 8707199.9 11641622.3 10062766.6 7785884.7 12849296 11628050.6 1690572.9 0 5486989.3 9073125.3 7658774.2 18020664.5 10454981.3 9993254.6 9714847.9 16189821.7 21891248.7 15464029.4 0 12061713.7 24125996.1 9577854.9 35116695 24704943.8 10168178.3 17503897.3 22907833.6 4304454.1 13759679.8 2437211.7 7650340 214.9426_206.7 C12832 346-Trichloro-cis-12-dihydroxycyclohexa-35-diene M+H Unique NA 214.9426 206.7 3 214.9552_45.9 296242.5 5173556.2 0 389574.2 3052724.4 247583.8 649685.1 241145.4 1064206.4 1490026.1 227817.7 740795.6 1496535.7 216679.3 258353.3 733781.7 1935234.1 4682624.9 269703.4 3414314 1220831.2 227057.1 251903 1037595.6 527289.9 0 0 3675585.7 1025717.9 246311.7 1024000.1 1556026.2 282698.6 819996.9 322144.4 225668.6 732094 221478.8 853400 2930232.1 1861025.4 2175916.8 749494.2 621542.6 0 604242.3 325041.5 1113019.9 446015.3 1232448.6 6255330.7 5184299.6 0 0 4119187.7 983119.4 923684.2 314646.4 415147.9 1019873.9 675275.8 0 2416832.5 0 503037.7 779571.1 1046435.8 1275247.2 1935979.8 1294859.6 0 3441453.2 2338483.8 1672068.5 0 0 1529114.4 1635797.9 1093163.3 1993240.3 1525341.1 2286324.7 1255813.2 2529608.9 0 641989.7 234158.6 0 2569200.4 1638029.1 0 0 1085312.8 335709.4 600724.1 674047.2 2028279.7 0 0 5981218 5729297.7 229980.3 0 1874696.4 2416217.4 2431683.1 1963633.7 3715608.7 831020.5 3726129.6 1787991.9 228029.4 2687019.3 987577.4 2735849.4 1406850.9 1695966.6 908458.7 1431512.7 148145.6 65228.9 103574.9 608508.7 312480.7 884485.8 1973710.7 60762.9 750759.5 850814.2 1387776 1427351.9 104444.6 1915764.1 257224.7 619401.7 87321.1 117527.4 118583.5 622159.6 63667.7 67223.4 608469.2 175355.7 65765.9 85267.2 1614751.3 1418479.7 0 6164400.6 6720257 605024.2 395293.6 1233223.6 1308116.4 1107114.8 391112.7 348370.2 611491.4 1149773 1607661.6 348908 2800504.5 249649.1 424415.1 191940.6 1227390.3 2543951.3 266380.7 230459.5 232700.3 224678.7 1671422.6 220680.2 1584146.2 683605.6 0 453015.2 2078758.8 219116.1 1889738.7 225068.7 243289 1406548.8 609075.9 2400638.3 442289.3 1857709.5 1386736.5 845357.5 706131.9 2323602.4 0 253158.2 2156048.1 1141495.3 212243 618531.8 0 6568538 6076243.8 0 439256.1 754630.4 357585.5 122744.5 348454.4 703870.3 818998.5 1515244.4 0 1672189.6 1863404.8 3622293.3 1274545.3 319946.1 87913 20475 879189.2 178080.2 1690585.9 4363399.2 964908.8 0 1032926.4 2287242.9 1777161 1280396.3 471323.4 614342.6 1351468.4 1908385.1 3030721.2 6353.1 0 200661.4 528059.1 119787.8 348056.3 1536635.7 1029481 514.3 97068.2 1435917.8 0 1339694.4 5012471.2 2597090.5 214.9552_45.9 - - - - - 214.9552 45.9 4 214.9558_114.7 865034.6 2566220.7 0 999306.2 752686.2 1003849.3 796825.7 828344.8 800730.9 829753 852257.8 935734.3 861938.4 1606615.4 830753.5 922609.5 863262.1 972735.5 786976.4 835123.2 813513.7 765332.2 852927.3 795256.7 714081.9 1625861.3 1661585 795476.3 1442810.2 1083297.8 840087 824731.3 1114368.5 767607.2 811391.9 846689.7 913147.6 926605.8 1206569.2 717622.4 772402.7 701544.7 687040.3 720220.7 920476.7 694967.2 833195.4 884624 865233 1530993.7 1615986.3 2070858 679497.6 0 731589.6 820091.4 833210.5 836231.6 1075275.9 917856.4 766105.6 838249.8 679657.7 1306540.2 1097709.2 1063960.1 935916.3 838227.5 876051.5 885025.7 940335.3 845287 798628.7 880296.8 0 0 1255117.1 674820.7 770682.4 1010499.8 651370.6 724892.4 827127.4 891808.7 909972.9 978145.2 744046.7 771158.2 748611 821486 799783.1 768643.9 992343.9 752361.3 928615.3 1199478.3 808799.2 2021130.8 1145834.4 2041992.5 1891878.9 1545479.2 0 840781.3 927376.6 820163.8 832719.8 1135513.3 692424.1 931198.5 1185991.4 962456 929056.9 947515.6 813818.7 938610.7 758656.4 810545.1 1080590.2 827505.3 1011605.3 735323.7 619412.3 1279171.3 746751.8 788345.6 803368.9 767500 902946.9 825937.6 947336.1 1022450.3 884066.9 845218.6 758885.8 712992.8 641552.7 723051.7 977541.5 776684.6 947419 915509.1 787016.1 983956.7 743075.1 848533.2 1332136.8 1314582.3 2448528.7 2124794.8 1793749.6 838693 759059.2 717693.7 704037.7 667768 818104.6 963072.5 719906.9 915630.8 894014.2 819840 740660.3 1787105.8 842316.2 692079.8 794701.8 864249.2 716665.6 1210281.9 1306874.6 1082964.6 753950.3 1004521 980679.4 950119.1 814506.1 903585.1 1015617 804535 859264.3 934009.8 767349 825362.5 966642.8 1392133.8 838301.5 1844846 769831.6 1617945.5 899140.1 962082.2 944709.4 859198.5 673700.8 1081299.7 794979 0 1797510.3 1939630 1310032.4 1360795.3 1213370.4 771253 1445281.9 1143059.3 1260414.4 898418 851386.8 665489.7 575353.8 709706.2 593580.1 691391.7 1001132.9 573180.4 797330.7 729418.6 559121.5 874504.4 1055501.6 806251.4 1827367.9 0 1018471.6 1055691.7 868534.5 732250.7 942822.9 907808 873686.6 702724.1 1142390.1 1023863.2 623351.6 1020224.3 616067 883496.9 625525.5 1030036.4 792784 1023141.3 660715.3 1193683.2 1617404.4 1622540.8 1115176.5 214.9558_114.7 - - - - - 214.9558 114.7 4 214.9652_19.9 0 94352.4 79745.4 146083 77002.2 142709 138264.2 77923.5 244315 129220.3 183949.3 170735.7 241114.4 258404.4 220898.3 294053.4 337855.8 247648.6 297151 298680 300493.6 295243.3 324336.4 330625.6 298454.2 176323.7 71099.1 192017 291164.4 272018.5 330473.3 388575 334721.2 396283.8 228794.5 384392.5 367046.8 390262.6 421841.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151605.1 0 0 0 154929.6 0 0 800425.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145988 0 0 0 0 0 0 0 0 0 0 0 0 148902 150907.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184918.7 131311.5 0 0 0 142826.7 145994.3 176880.1 0 138418.7 0 0 185752.1 230395.9 185644.1 0 171566.9 146336.2 120393.5 149030.2 145920.2 179023.8 160076.1 0 247783.9 184325.3 186776.7 131891.1 161607.2 195813.2 120874.6 0 149859.7 0 0 0 0 0 0 153989.3 0 115681.1 182336.5 188687.4 181853.3 174401 165465.2 175594.3 202576 165500.3 177168.7 169284.4 120777.8 219261.1 189728.7 202600.1 174939.2 150554.7 166168 162446.6 0 160807.3 150588.6 218578.1 0 0 0 153653.8 258933.9 163017.8 232003.4 224093.7 172350.1 200892.7 0 195539.2 202478.7 244477.5 232445.2 194024.4 269864 228342.4 249231.8 0 0 0 0 195386.8 0 204767.1 234102.4 217967.7 196670.6 114374.9 0 0 0 0 0 0 0 0 0 0 143596.9 172293.2 0 130994.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169161.3 166399.9 0 161819.6 140559.5 0 0 112889.1 0 0 0 0 214.9652_19.9 C11145;C18302 Methanesulfonic acid;Methanesulfonate;46-Dichloro-3-methylcatechol 2M+Na;M+Na Multiple NA;NA 214.9652 19.9 4;4 214.9834_115.7 3440456.1 1042633.4 809978.4 717269.9 978305.8 1929694.5 1028249.5 1001085.7 1053772.7 1165893.4 1154442.1 997310.1 1161264.7 1096907.2 1053923.5 1176000.2 1103742.5 1056674 1060840.2 990704 944373.4 952049.9 1013729.7 1454449.3 1028229.4 591725.8 457810.6 964429.4 1041226.7 1029187.9 845395.5 965350.8 917422.9 879891.4 1069991.3 859266.4 881190.6 821642.4 944428.7 918048.9 882709.2 2392121.4 892317.7 910709.6 857322.8 811190.4 762508.9 910904.2 578063.4 0 0 0 0 0 526503.8 1029533.2 624334.9 680230.4 1122358.8 1658231 1032918.9 1443017.4 921010.7 773170.3 973547 1040913.2 2918782 1046981.9 1533716.6 841917.7 1065326.9 881888.1 695797.9 1069925.5 0 0 603332.8 1166709 786586.4 1190661.6 1182326.1 971754.7 1235381.3 627641.2 832204.4 689497.2 652075.2 808644.1 812404.5 801282.5 1269453.5 1207783.2 757121.4 1174451.9 678384.7 642277.8 769275.8 0 437470 0 0 0 0 678956.2 861025 589701.5 1991936.6 289184.3 1106813.4 1085721.5 1022623.2 662857.1 1368133.4 776569.2 970662.1 842331.8 1234284.2 994790.7 1095694 1125459.2 1130919.6 1434697.7 1204836 0 369248.9 1049305.1 1635339.9 1303462.9 950398.7 806914.3 708491.9 778438.6 812302.3 955109.5 864889.5 805783.9 842149.7 549078.7 910560.4 955277.2 972054.2 540194.4 930695.6 855800 893980 1085496.6 945628.4 0 0 0 826643 0 1032843.5 743279.2 1208081.1 903498.3 1007618.1 866073.7 1086271.7 1136289.4 955273.3 964298 1455853.6 763705.4 1348162 1880239.2 1371027.5 773212 963151.6 1301535.7 762948.8 933949.9 865653.2 0 411439.5 567375.3 677546.6 664706 860954 969524.8 673790.3 697345 543743.4 791944.6 1375338.6 1521328.8 1129366.7 1565111.6 716106.2 1043349.6 631752.1 2084211 578481.8 636330.9 980199.2 863263.1 0 0 0 0 0 0 643821.7 1214641.4 565947.1 1010262.6 1329006.1 946928.7 846329.4 853746.6 694432.5 885500.5 3098673.9 952314.2 969122.2 868150.6 752060.3 1364162 691605 682117.5 1041272.9 912947.9 0 0 875168 642952.7 811573.6 762457.1 748997.6 791361.7 862920.6 724892.3 749001.6 814562.4 2032685.5 1030935.2 750911.8 857408.2 767408 940035.4 992105.3 1218732.4 946693.1 0 410685.8 0 502966.8 214.9834_115.7 C03077;C09245;C20396 4-Chlorophenylacetate;4-Chlorophenylacetic acid;Thienodolin;Methylphosphonate M+2Na-H;M+H-2H2O;2M+Na Multiple NA;NA;NA 214.9834 115.7 4;4;4 215.011_94 0 19345597.2 18508907.3 33010988.8 0 520658.3 0 256404.7 0 0 250402.6 0 0 0 0 0 0 4394673.2 0 0 0 0 0 556673.6 0 47833556.7 57402143 0 0 102060.5 0 0 0 0 0 0 0 0 0 0 0 0 3245727.6 0 0 0 0 0 17441329.6 22712439.8 22837053.1 21106272.5 62565836.8 70949416.8 284412.1 103794.2 105125.6 1181360 341405.8 726956.4 173359.3 931022.7 465818.7 386590.4 173055.9 259571 34124.1 185337.5 328733.6 237887.9 747742.6 41079.5 240689.1 577387.7 45772348.3 55063384.4 186798 139105.7 254431.3 159736.2 382804.2 0 223053.6 190720.6 219491.9 2009539 207112.7 344833 0 315190.5 0 364823.6 158279.1 249766.3 285198.1 131798.4 360252.8 28340732.4 16640553.9 10825108.3 15204496.7 35136303.1 45249006.8 0 0 0 0 0 0 0 1914607.6 0 305778.7 0 319232.9 0 325585.4 502170.7 0 0 0 487027.7 0 46541024.7 0 0 532937.7 0 183423.2 0 0 353541.6 0 34209.8 0 496347.9 190431.8 550384.6 0 0 13268.3 0 0 0 0 2778604.5 63535892.7 51648101.4 50677082.6 35535827.9 9441900 463233.2 0 1078548.1 4396683.8 627248.5 718914.9 891702.3 557184 682160.6 691311 1119613.1 1691452.8 1045452.8 1376947.6 728992.1 935764.5 861145.9 1380055.2 958834.4 1491583.3 1361447.2 1445874 70953040.4 7737656.2 940035.2 1503377.7 0 1173957.7 827302.1 1179120.8 1445607.9 794810.3 1968059.8 1705433.2 1371182.2 1624443.5 1396458.7 1770873.7 1108490.1 1266917.9 0 1612454.6 1719638.5 1541807.7 1133440.1 39873881.4 39391170.7 13269941.5 10650482.7 47102410.9 52712742.1 0 0 0 180890.1 0 0 0 434905.4 0 0 0 0 10945.5 0 0 0 0 0 920107.9 0 67588292.1 44544844.7 0 0 124125.3 242035.7 0 109299 149841.4 0 0 0 422181.8 0 0 348691.4 1014384 0 0 0 160039.2 12733875.5 11639398.2 7474297.7 0 215.011_94 C14021;C16152 Ticarcillin disodium;Aerugipen;Blue pigment;Nicotine blue;(E)-2255-Tetrahydroxy-6H6H-33-bipyridinylidene-66-dione M+2H;M+H-2H2O Multiple NA;NA 215.011 94 4;4 215.0698_47.6 1371237.1 4001289 4409751.4 2445967.9 329122.1 2037732.7 2258072.1 2072394.8 1748009.1 1095327.9 3299209.6 1873597 908403.1 365999.1 1483288.3 2173168.8 1675281.7 2030746 1929472 1554642.8 648373.9 2801471.4 572195.1 2265643.7 4903947 2005692.6 4736685.8 233702.9 1636425.6 378590.5 855498.6 1280339.3 1410723.1 718895.4 2065471.5 2093438.5 3203553.9 889242.2 486302.1 3187610 133410.5 0 1623165.9 1586124.8 3075810 2048890.1 1061148.1 826686.9 2891539.9 3922661.9 3017933.5 0 0 0 1504485.3 1218794.5 2712290.2 1370001.3 1097869.7 1885300.2 802649.8 428046.6 1579032.1 739939.1 1010019.3 1668230.7 5738993.8 1343493.4 2236628 1959236.4 542832.9 1055232.2 513843.7 1221179.4 0 0 1724696.4 2991062.4 1546330.9 1648605.6 1424917.8 3484402.4 929517.1 929320.2 428374.3 1768103.3 3511159.5 3253244.8 1975515.6 3704488.3 2813239.4 5029773 2146113.2 1231650.4 805568.5 1263795.7 1310380.6 0 211216.4 0 5471868.9 4974843.6 0 1374242.5 1828263.2 1539266.2 2411776.4 2936494.9 549217.8 2242820.4 2667908.1 534677.9 753121.6 940916.3 798141.6 1378750 1333407.4 2257154.1 650007.1 1080890.8 568539.5 321852.4 2150338 0 704649.9 1344558.4 3348395.2 807035.4 2978032.6 2028570.2 1600205.6 1697054.9 1398498.6 1216766.1 609884.7 3759775.6 2585446.9 1278399.5 1539822.6 1689146.5 483851.6 1565356.4 3830475.6 1910549.6 2167905.4 567862.5 0 0 0 81230.5 0 1033677.1 771341.5 1838294.3 816281 873018.5 3414519.2 1830443.8 2129327.8 2181787.6 3074291.8 534124.4 247427.8 2198457.5 2889955.2 1353160.2 697049.1 1163717.1 1009701.9 1229529.3 999644.1 599589.3 3451685 57743.5 0 2028068.4 1303690.4 1637322 1749760.3 1712892.1 2165249.3 4589723.8 1070774.4 658030.3 1282863.1 549772.6 1349611.5 4213447.9 390798.2 3725472.8 1788746.1 1447805.9 3771118.9 2007059.3 4071099.1 2589318 0 0 0 3196082.3 0 0 2201104.9 1860225.8 602917 1586359.7 787166.9 1850587.9 732466.6 874494.5 1043584.4 1264531.8 3237929.3 1093049.8 1007240.3 1461066.9 497001.5 881352.1 2356003.4 493373.8 2775486.6 1594794.4 0 0 4054057.1 1416928.7 1818819.4 1897514 1063066.1 3738262.6 3057284.9 4078139.3 914249.4 612112.1 620940.8 1972344.4 972757.4 1614759 4683604.5 831949.4 1064419.4 1038134.1 1558235.4 0 0 5437867.3 1503045.3 215.0698_47.6 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 215.0698 47.6 3;3;3;3;3;3;3;3;3;3 215.088_99 525542.3 1228893 1164951.1 1077507.8 762162.7 212047.8 1266117.6 670578.2 595752.6 598415.3 704530 317271.9 964565.6 1206098.4 1252546.5 229413.9 476213.4 352549.5 532379.2 478540.6 624146.1 1544097.5 476888.7 918786.8 770635.8 1331047.1 1291924.2 482246.8 1345317.4 975104.9 724916.6 906980.1 733786.3 887884.7 1380908.6 724406.9 987986 1182398.2 737559 494587.7 915030.8 842460.4 881535.2 889819.6 515442.3 2214111.8 837098.7 832551 800934.6 103547.5 2418099.5 2205212 738438.1 877114.7 455277 373278.6 572096 1405015 338344.1 797484 1092365.6 565412.1 1616436.2 815018.3 1382239.7 743211 723385.7 626330.2 704839.3 1270616 403133.7 425872.1 756764.1 1130000.9 1998734.1 1250654.2 590052.6 1588499.3 530440 1384658.6 577757.1 1817815.1 1306808.7 793652.9 468914.9 1505784.8 0 495102 0 0 0 169830.5 0 509679.2 1214954.7 528237.4 839720.3 789131.6 840000.4 1362429.5 2830584.4 1010839.8 0 608779.1 845463.5 565480.9 1418088.8 1074451.5 855112.3 1228356.4 822945.9 803305.1 1583989.5 572854.5 1164115.7 1069706.1 374673 0 471596.5 325929.4 644889.7 1313443.1 494393.6 1176122.8 1026568.9 807805.5 462656 519031.4 502455.1 1008808.6 795628 530946.2 689701 583204.1 695899.3 0 535820.2 826461.4 1614019.4 535525.1 1033296.4 198144.3 357374.3 0 0 1489891.6 1141709.1 372897.4 847929 247526.3 0 2608160.3 0 483782 262809.9 221612 405702.9 584789.9 316649.2 273801.5 243736.6 353986.2 929617.9 683106 472415.1 1208911.8 0 565461.7 634333.4 1087959.4 1267613.6 1083179.4 648825.1 1393953.2 0 582087.3 645846.6 1056800.6 926051.4 1262287.1 1082418.5 0 642435.7 1060314.1 682958.3 1078107.5 1350166 682601.4 978028.4 0 611723 0 818226.6 1059993.2 1329140.2 0 0 0 1778424.8 1297962.1 1056318.7 0 1236153.4 0 740651 858371.2 550632.9 825631 1098131.7 849617.5 1088050.6 628066.2 0 710841.9 1180817.2 584150.9 973836.4 1111213.8 1473136.3 619122.8 1405430.7 1111629.2 1743481.6 1237942.4 1054064.3 975311.4 560767.5 1580675.2 645479.7 808514.9 1018628.3 803383.5 583153.2 0 81327.5 408893.6 436588 1132015 0 124781 216517.6 964698 1151997.6 159417.1 0 1848946.6 0 215.088_99 C09007;C11913;C15591;C18259;C19329 Flindersiachromone;2-(2-Phenylethyl)chromone;D-Mycinose;6-Deoxy-23-di-O-methyl-D-allo-hexose;(6R)-2-Acetyl-6-(3-acetyl-246-trihydroxy-5-methylphenyl)-3-hydroxy-6-methyl-24-cyclohexadien-1-one;Reduced-(S)-usnate;1-Methoxypyrene;Apholate M+H-2H2O;M+Na;M+2ACN+2H;M+H-H2O;M+ACN+2H Multiple NA;NA;NA;NA;NA 215.088 99 4;4;4;4;4 215.0948_47.2 1195592.8 2075988.5 1462114.9 1547825.2 2857406.2 1831343.4 3535833.9 1920444.5 2416700.1 11608099.3 1194044.9 4439042.5 3075935.4 2348072 3951742.9 2181240.6 1846261.3 3266896.2 5480028.8 1283643.4 1202598.7 1898143.1 1260983.9 1212545.7 2662039.6 1493901.3 1490748.3 623399.5 1929276.3 2095766.7 2080215.4 1808931.4 2448676.8 6056406.6 3027759.4 2152784 3583025.6 1654640.2 1381286 2813057.7 1767233.3 1559597.7 2010063.2 1224361.5 3840395.5 2080430.3 1335775.9 3675348.3 1511788.5 1521255.7 1575295.8 5824361.8 1256520.4 1202687.1 6167441.3 1216820.2 3822418.7 1052565 1249724.2 1378332 1518799.8 2090579.6 3074226.3 1240538.5 4022727.5 1860431.3 1658676.3 4238257.1 1445651.2 1765962.2 1881507.6 1626803.7 1177406.9 2252945 1185346.8 2295178.8 1409187 4577043 1190531.5 777611 2973085.3 2198556.5 2637479.5 1799001.3 3500212.6 1675445.8 4836409.7 1077928.6 1509402.2 1216963.7 1192517.9 8225615.8 1141060.5 3967905.7 1265306.3 7145483.3 1434235.5 1293808.7 989419.2 3363213 3576496.1 1085623.7 961047 1718860.8 1958062.1 4450304.6 7844670.1 4607093.6 1628715.8 3804576.1 1577788.7 1127934.6 1443452.3 5657914.3 1003266.3 1583809.8 1893377.9 1995391.5 2489022.8 5354302.4 1194830.9 1824351.9 4223986.9 1225710.8 3814347.7 5886174.4 1279497.1 3773221.2 2389200.2 2313702.6 966177.8 1285829.9 1524205.1 2691644.9 6620557.3 956782.8 3800630.2 0 1194403.8 2164874.7 1594409.6 5255781.6 1450215 5556313.9 1297829.5 3085054.3 1022079.6 925456.6 1356336.7 2558268.7 1092570.1 1917931.8 3524720.9 0 719381.8 7236057.8 2690269.5 1183442.4 1970569.2 1881826.3 1758231.5 1318444.3 4937893.2 1500482.2 4390568 8838207.6 1291296.7 1250318.2 1879444.3 2272575.3 2796668.8 5555682.8 1690681.3 1304195.9 860559.2 4508256.1 1600873.3 3680049.9 3011763.1 1678857.1 2118686.8 1644926 1089704.9 2797630.5 1602514.8 1709941.5 4232826.3 609043.7 2625233.5 2994182.5 1542688.1 1561498.1 3384253.7 1726008.7 6379678.6 1137053.5 1017362.8 1181399.8 2645228.1 1586677.4 947761.6 1879990.3 761565.7 1500017.8 1371948.2 3940638.1 1945121.2 2048091 1516037.7 1557529.7 2925076.2 3032461.2 2106458.2 1643882.3 2061641.7 2522591.6 1358203.6 3301202 2298734.2 1343577 1205223.4 1922547.7 1829022.2 3379749.2 1110198.7 1474408.4 4340851 1927666.4 1362997.9 2407032.2 6072611.5 2795853.4 5026121.1 1461742.6 0 2062565.2 3147989.6 10708489.6 1816285.5 1952914.6 2091894.5 2186359 5992120.9 1151087.6 1107467.2 2143546.2 3331556.6 215.0948_47.2 C11802;C14332;C20289 Oxaburimamide;Metribuzin;N-Hydroxy-IQ M+H;M+H;M+H Multiple NA;NA;NA 215.0948 47.2 3;3;3 215.1255_19.2 2651343.4 2238150.9 1351047.4 2066504.2 1376140.4 2295749.9 1615922.2 1411660.5 1720920 1737002.2 1530041.6 842928.3 1486906.1 149391.1 2781953 1557024.8 1645650.4 1784985.7 2711639.4 2876165.8 2283030.5 1416880.8 2611721.2 955868.1 1731731.1 1278612.8 1957080.8 1805496.6 2372687 2418273.1 1720122.5 1420597.4 1148275.9 1007155.5 2412815 2570960.1 1969465.3 2896383.3 1009869.3 2175405.5 1090612.2 1056496.1 976243 792170.7 1209994 720481.1 867737 1811174.7 2068197.3 2822334.5 2174248.8 1452827.9 2276603 1769224.2 1055393.1 2263000.4 2241956.7 2461549.3 3444042.8 2390453 2476327.4 1778906.9 1768758.5 1833050.2 1863384.5 1231297.4 1236972 1894070.8 3469697 2050106.6 589838.4 1987160.3 2857963.5 1314651.3 1326998.3 1772046.8 1804741.3 1570613.4 1325381.7 1191207.4 1186010.7 1208284.1 616495.1 1774288.1 1705273.1 1792065.1 1830028.4 991114.3 1258590.7 2593277.4 1777606.1 1213969 609337.6 1330086.6 607756.4 1939456.4 547560.1 1655930.3 2784068.8 1436339.7 1133868.9 1881391.4 2084530.5 1495869.5 1432176.3 2407760.8 1098231.9 3095454.7 1418606.6 2155026.4 2516792 2419945.1 1860388 2800061.7 2513472 903113.9 1956472.5 1716240.3 1141863 1741689.5 2498178.3 2025609.9 2654615 1214309.5 856702.5 306098.7 985769.8 1009704.8 942175.1 2353132.3 1152933.6 2602887.3 1550536.5 2347039.5 1126220.8 1618659 1614311.6 1854026.6 1738877.7 1003399.4 2482206.1 803750.4 1724400.4 1981803.7 2654992.9 1143040.7 2415574.6 924999.8 1312233.2 1448920.6 1893686.7 1295148.1 1653603.8 278960.9 1554073.9 2311777 2356424.2 277804.9 1671579.2 1776126.3 2243718.6 2425161.3 1295452 1836606.4 2613218.1 1722310.4 1345415.9 1754585.2 1269098.7 1065014 1898347.5 1202768.5 2474048.9 2131656.8 2098658.1 921038.2 1079248.4 2765997 1846502.9 1860451.1 0 2830689.8 1077842.5 314824.6 1624267.9 1155624.7 2153579.7 3179770.4 984240.3 2828487.7 1817652.4 1938295.4 1874766.6 1108897.3 1571099.5 1008177.6 1350738.1 2200312.2 1687028.7 1578750.9 2753802.1 1771559.7 1675186.9 2446509.7 955870.3 259510.4 1021690.9 1691887.9 1559539.2 1179255.1 1144293.6 2848865.1 1041866.2 1028687.9 958579.5 2099323.7 140371.7 1745236.7 2202950.3 1716735 1482374.6 1727571.6 1253123.2 2031965.6 1212233.3 2040031.8 2165669.6 2027192.9 2933460.5 2791901.4 1874503 1063575.7 2651846.3 1992777.8 2063163.9 870345.3 2626930.9 1885692.9 2244034.7 1047508.9 2550454.4 1649692.3 1316716.2 2337155.2 2071776.7 961115.9 2126852.1 215.1255_19.2 C01223;C04130 Methyl 2-diazoacetamidohexonate;Methyl 2-diazoacetamidohexanoate M+H;M+H Multiple NA;NA 215.1255 19.2 3;3 215.1255_206.2 6571934 11295900.8 8087052.5 8269335.9 8288414 10165759.6 9449074.9 10316069.2 6508648.4 3825740.1 13630106.3 8540776.3 8555939.4 9435364.2 15700234 11249831.9 8950817.5 6407803.5 15708009.1 17489618.9 13369418.1 11545664.7 10507040.9 11020052.8 6523454.6 7384484.1 3260803.5 11758745.5 6911834.6 8361158.9 9542234.2 7386844.2 11751774 12443581.8 9844798.6 18703708.2 17360308.4 14478681 14959910 15522390.5 10788653.2 10812301.5 10766617.6 7505360.3 0 15395372.5 8473308.6 12888652.7 7395117 10177144.9 7821851.9 5947564.3 7044978.4 8030789 9961711.5 9424122.5 13449937.4 14280738.3 4472467.2 12597582.5 10092764.7 6998663.2 7396694.5 15385512.1 6493193.1 11662784.1 8369865.4 9937024 6601862.7 8874767.4 16377637 17960081.3 15465701.2 13776650.8 13634016.6 8854897.2 8021898.6 5998273.4 12635484.5 6867136.6 12096400.3 2991549.9 8000358.8 16205726.7 8452653.1 14045172 13014977.6 10093165.4 14638285.8 6199740.8 6629820.2 9527881.1 16723595.2 7731185.5 9379684 13284627.7 1994957.6 14049397.7 13107446.1 7261531.4 10123411.6 14840449.5 13551366.4 12789266.3 16024242.3 11351383.9 13684539.5 11655546.1 4954781.9 13235179.9 7758501.2 12471793.2 12299853.5 10011696.3 7354657.9 13250365.8 15345468.7 9168977.7 0 13763543.3 7677629.9 10953898.5 10193850.2 8405233.9 11212608.5 12622662.8 5673051.9 12551484.1 13278360.3 10504692.8 7977781.4 9870144.7 7157212.8 5184535.3 8227466.5 13769168.7 7558264.3 8552628.1 13091534.7 9696976.5 12464359.1 12798183.2 11815573.8 14241413.1 12353378.2 0 7863106.2 4359896.7 11233697.4 5844736.1 4012715.2 10030238.7 8654021.7 6362734 10291397.9 10712001 10367348.8 8250323.9 5557045.9 9254350.1 10242363.4 10856757.3 8561880.5 12449729 10360695.5 6358490.5 7910736.4 11706587.4 13303517.8 7105358.6 9949329.1 11206952.2 14065090.7 3951863.1 8061672.1 16595104.2 15480131 16480058.9 14454491.5 9106646.1 16219845.9 20167342.4 14680493.2 12557439.1 13037446 7370797.8 10044787.7 10832755.3 4125720.5 12224959.7 11854157.2 8878782.6 13621796.4 11171226.2 7941614.3 10645394.7 1002994.2 7628384.3 7604885.5 10452154.1 11677048 10243294.2 7531681 2987589.3 4694242.7 13755166.9 7541895.8 4582236.4 6670918.5 3132522.2 10277275.2 3380190.6 7439775 11958857.3 12096457.7 4545792.1 13695617.3 15569660 11106349.8 18355900.4 8512669.9 14197274.9 9624449.9 10382383.6 8163709.8 15664594.7 4021701.4 13485405 11054272.1 10324013.9 15610121.2 15189769.7 9114051.3 15661057.7 9005855.3 11091607.8 10103678.4 10973130.5 12203124.7 10935299.8 13541802.8 8139131.5 11018527.8 8206160.2 5798967.6 12431377.7 16444369.5 215.1255_206.2 C01223;C04130 Methyl 2-diazoacetamidohexonate;Methyl 2-diazoacetamidohexanoate M+H;M+H Multiple NA;NA 215.1255 206.2 3;3 215.1255_281 5716054 0 4441093.2 4205282.9 10968062.9 0 10274742.5 4901213.4 7386857.7 6994985.5 0 6347122.4 6067499.6 0 12488337 10951550.5 9574259.5 7805633.1 12664731 0 7043318.6 7700097 4805615.9 0 8097925.2 8518985.3 10812375.7 8265548.3 6821585.4 3203865 5715866.5 3992201.9 0 10988333.9 1666027.9 2345123.5 12806658.4 12463779 5312865.2 10074136.3 1598672.5 13272146.7 10863866.3 8368430 7405012 0 4180187.6 7081847 0 8081941.2 8747041.7 4416452.9 10775638 8427981.8 9868146.1 3681221.1 4796165.3 0 3597997.1 5892383.5 5308692.8 5341896 6484694 0 7880007.3 6400972.3 6813490.8 0 4942475 1898004.9 0 0 7193928.3 3916320.9 8345353.1 6286602.6 10884536.7 9010431.9 9340551.2 0 6394727.7 11033056.4 8557199.7 0 8705833.1 3628762.2 12915834.9 11678141.7 8992106.1 8197880.5 4006103 5519173.5 17667865.2 5083027 5004431.5 8070630.1 12692870.7 10679287.9 0 8099365.6 9967112 0 4221812.8 0 0 6903693.8 2612113 6521117.5 3584048.1 3299683.1 3634551.1 8587756.8 0 11340071.5 4873979 6643684.2 0 14720104.9 10872659.4 13629592 9153431.8 7873839.8 10386398.1 6354634 6761506.1 10327596.5 2316704.4 8098233.2 9752776.6 3791535.4 7850025.4 4049922.5 11782104.7 8974306.9 2842157.3 9706420.9 5450606.5 10679906.6 9382654.1 10281186.8 0 8676954.8 9408127.5 11663470.9 9689508.7 4621248 7677932.6 7130732.3 11273646.9 5252063.2 3489033 13555691.1 3248615.4 1548577.4 7330182.7 6277852.4 9865562.6 9221049 3723321.1 4609299.4 9438066.9 9742949.2 6782576.4 7288404.3 8680568.1 9295743.4 6770690.2 13026337.7 9094490.8 10756951.6 6957365.7 8323427.1 10868014.5 6092698.1 10198760.2 0 9843107.6 0 3815035.7 6437529.8 0 0 8537181.1 10244832.4 5389523 9161939.8 4620276 5576763.6 7669177.2 11400584.4 6417508.8 13155007.5 12178176.3 16318068.1 2512800.7 8797612.8 6101626.1 6006993.1 11829824.4 7178533.7 11335945.8 5114779.5 0 5116866.5 10885160.3 7755012.5 4530223.8 2745233.3 0 7505726.6 4220910.5 9337874.3 3519759 12256249.3 0 4669439.6 6994615.1 14455050.3 5384221.8 0 8148492.3 10884065 11348383.1 8801023 8406621.1 0 4520398.9 7491536.7 5939156.4 11037528.6 14842825 11450243.8 9014541.7 14039405.7 4971350 11779395.8 5550490.1 6750283.3 6674896.4 9581022.2 13733240.3 9485866.9 7435530.1 4861820.8 6707072.2 5539165.1 0 215.1255_281 C01223;C04130 Methyl 2-diazoacetamidohexonate;Methyl 2-diazoacetamidohexanoate M+H;M+H Multiple NA;NA 215.1255 281 3;3 215.1391_60.5 1057471.1 1577476.8 1201121.2 1271164.4 2588514.9 4754143.7 1857207.6 1939127.3 2225602.8 5004563.6 2202741.3 2299552.4 2524983.6 3132949.1 2985356.1 1564780.9 2656290 3378156.3 3032327.7 2269937.1 1746326.6 4796860.1 1695419.4 2041365.5 2533736.2 1148807.9 2298949.6 2910694.3 5462075.5 3079753.8 2127401.9 2566796 2408062.1 1398035.8 2518157.2 2210455.3 1897038.3 2593259.7 2703320.2 2628320.4 2096655.1 2414331.2 2811123.2 1981480.2 4046625.4 3912738.8 1589210.1 2548353.8 1542197.8 1402295.6 2045945.2 1820806.9 4308383.9 1774113.7 1822404.7 3312491 1564126.9 2005651 3789413.1 2345388.5 3249846.6 4594695.3 3274891.8 2196948.6 2948375.7 1232048.2 4518717.8 1773377.1 3546572.9 2089380.7 4858522.7 2262846 2323038.8 2572279.6 2093219.1 1239073.2 1974494.6 1968760.6 2345428.1 2124387.2 2275674.1 1275446.6 1897181.9 2035197.2 2318750.1 2710903.8 2265105.8 2854995.9 2770997.3 2089184.9 2298206.1 4354004.4 1839236.5 3755039.4 2888874.7 2159818.9 1921351.9 1493521.9 1440119.3 200692.7 1803837.4 867066.4 1516281 2843093.4 2546070.6 1174917.2 2659898.5 3209393.3 4623294.1 3177609.9 5090322.6 2751704.8 3267719.9 1121194.6 3001321.8 2579679.6 2002932.8 2700090.7 3712689.5 1776814.1 3024416.9 2621612.7 3590543.8 725818.2 1783218.4 1949682.5 2950431.2 3039222.5 1477160.5 2372225.6 1554404.5 2718426.6 1876129.2 2445239.9 2085633 4235392.4 2753958.6 2427216.3 2687096.9 2342877.1 2525344.3 2583892.7 2017473 2279114.2 2304276.6 1395480.9 1821310.7 1214356.1 2615095.2 3030722.4 2214140.3 1244711.5 4649705 2121273.1 1246168 1083384.5 1762192.4 1731131.9 2039909.2 2767804.2 3752417.3 2975898.3 1880322.9 1403395.5 3542740.7 3025084.3 1964065.6 1786070.7 1981050.5 1284055.4 1300070.3 3055457.9 2883465 1838319.4 1158275.4 1390779.7 1488407.4 1868936.2 3039819.8 3397394 2093486.6 3405168 1718575.2 1674927.9 2801625.1 1792691.9 3844530.6 2294602.2 3111819 1513514.1 3058467.9 1885498.9 2172341.3 3506639.6 2795182.4 4268975.9 4764095.4 1268446.8 3534272.4 2555487.3 1456972.4 2306430.1 2196246.6 4325751.8 2499617.1 2317068.4 3480609.4 2421175.7 2047102.4 1814767.3 2055899.9 3469784.6 5546452.6 1764401 2286275.3 2192477.5 1781899.8 4144517.1 3816826 2596423 1505499.6 3567335.8 1465718.1 1078751 2744025.9 3088127.3 2443277.7 2436131.2 2501623.1 2211391.5 4217582.5 2035141.2 3439234.8 2277415.8 4515540.4 2218782.8 4117184.7 1921134.3 1677809.3 2643283.1 2480224.1 2324909.5 1135308 1317969.8 1294106 1110490.5 1991507.2 215.1391_60.5 C01909 Dethiobiotin;Desthiobiotin M+H Unique InChIKey=AUTOLBMXDDTRRT-JGVFFNPUSA-N 215.1391 60.5 3 215.1447_31.6 0 0 0 0 1166574.6 0 329356.9 2225165.4 1388667.2 0 4122094.7 627221.9 1060938.8 1038028 0 1514923.5 713866.7 1833690.6 1365422.2 5835772.1 2801849.7 0 0 0 2310530.4 0 817897.5 0 362878.7 3857068.2 1404678.6 1803595.4 3370855.5 0 0 992688.6 1489419.1 0 0 2113294 953710.7 0 593022.8 1401926.6 0 0 1176356 0 0 0 0 0 0 0 1455208.5 1633233.7 0 0 0 0 1304551 0 0 0 0 1707356.4 0 0 0 0 0 1828826.6 0 874758.4 0 0 0 0 727671.8 0 0 2136051.6 4469343.8 0 679291.5 0 0 0 0 2314945.6 0 1816180.1 0 0 0 705582.2 0 0 0 0 0 0 0 3386178.7 1177312.7 1900735.2 948224.3 1233432.7 0 0 0 1461374.7 1064642.2 884229 0 0 0 0 0 2098571.7 1285208.1 0 0 0 0 1101524.2 0 0 1253155.1 0 0 0 2939557.1 1698462.6 1007231.4 0 0 0 1409055.9 2571213.2 0 1740491.4 2188962.3 0 0 1542360.2 0 0 7247457.1 0 0 0 1925534.6 0 0 1420100.3 1394634.5 1309517.7 0 996640.8 1257013.2 1823253 0 1314757.8 4480416.4 0 550101.2 1873521.3 0 2559759.2 3566628.3 0 0 0 0 2671356.5 2740413.4 0 0 0 701898.8 0 0 0 0 1285383.6 0 127391.7 0 1799180.9 3366456.4 1713136 2190767.3 1559810.6 1649864.2 0 0 0 0 0 0 0 0 0 0 0 3194911.3 0 0 0 1393477.6 0 1306738.3 2112638.2 1298825 0 0 0 612110 0 1867513.5 0 0 0 1924860.6 0 0 0 0 2455012.7 2400314.7 3791010.5 0 0 0 847220.5 0 0 0 638540.8 294902.1 0 210405.3 0 0 0 0 215.1447_31.6 C04170;C09289;C09382;C09383;C09384;C09408;C09454;C09466;C09484;C09692;C09710;C17488;C17884;C17886;C19798 13-(2-Methylcrotonoyl)oxylupanine;13-(2-Methylcrotonoyl)oxylupinine;()-13alpha-Tigloyloxylupanine;Alantolactone;Costunolide;()-Costunolide;alpha-Cyclocostunolide;beta-Cyclocostunolide;Eremofrullanolide;Frullanolide;Glechomanolide;Isoalantolactone;Isovelleral;Pinguisone;Furanogermenone;3beta-Hydroxyatractylon;Atractylenolide II;44-Diapolycopenedial M+2ACN+2H;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+2H Multiple NA;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;NA 215.1447 31.6 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 215.1755_31.1 2323284.2 5103484 3104821 2251813.8 0 10345057.2 1903785.7 7035411 1954503.9 980857.6 1501017.6 17499602.6 1629645.4 7243389.7 12505155.1 2387345 954145 0 3434530.8 1155179.6 3120869 7641929.7 1678289.1 4681311.9 2573278.4 2940526.9 1999082 1454207.7 2542569 1752665.8 1058889.1 5160047.5 1803768.5 0 9233248.7 2205700.5 5712627.7 1573158.3 1403070.7 3438249.7 1369213.7 8293121.4 20380276 1928631.3 5048335 19738439.2 2441665 2170855.3 1417285.1 2071295.3 1488754.7 1096985 2306460.2 0 862528.6 14209790.8 2057021.5 938972.9 637308.6 15237711.2 11867695.3 2712945.4 10015711 1492624.2 8631519.8 0 6825452.2 1964005.4 1298667.3 1052061.4 2288604.7 1026590 10151599.2 1153934.2 1216352.3 3893565 904057.9 6733618.4 228889.5 13295982.3 2594403.2 11286647.8 4638144 758568 1675696.8 8958965 1833870.1 1740240.2 15954738.3 1103411.3 5645367.4 1710546.9 11842722 0 961242.8 2809463.8 0 0 456345.2 1469365.5 2903134.1 2082263.6 0 2505922.5 0 0 3922200.3 0 2129939.7 3931742.1 3925079.5 1170800.1 1989302 3792908.6 2378704.7 3772779.9 1695973.4 0 0 1850550.9 2379424.4 2233313.1 1444014.4 1509362.9 1781414.1 0 0 2026697.4 1877677 1268100.3 11170202.9 2683797.3 1469086.7 0 7905392.6 2032340.7 3325204.4 0 1925334.3 2721497.6 21108134.9 2681620.6 1772432.2 1281239.4 18130443.1 0 7763196.3 3123014.3 11221659.5 3147786.1 1046026.8 1218293.2 11519489 1130050.7 0 1394837.2 1666688.7 1590296.2 1086616.3 2682007.2 4940338.2 1253384.7 2317971.4 1031156.3 1610519.9 5486292.4 0 0 3041480 1814909.5 2324006.8 14434214.3 3398834.3 2302454.4 2021824.8 2704051 1395693.5 8531865.1 11896410.3 11293825.3 3135889.1 11907135.5 0 2504451.7 0 1674921.9 0 21884213.9 7918793.7 784352.3 2315021.9 2249580.3 12819499.5 0 0 8347650.2 0 0 2179664.9 2823712.1 555753.5 0 872892.9 11015764.6 15523249.9 1551542.2 16979598.6 1435826.6 11384890.4 1481408.9 817427.1 1448128.5 0 972843.5 566600.4 2067305.1 6992788.3 8540690.7 4947559.9 10238945.9 2722676.2 16416458.8 334646.9 2983059.2 11445792.7 966628.2 1950521.3 1478831.8 7807464.3 3274043.1 1801675.6 2884427 2901167.1 8991157.7 0 2794371.5 1796929.3 2746611.2 1963860.6 1526561.2 13476948 573485.4 670127.8 0 1221181.1 4535544.9 1238052.3 215.1755_31.1 C08374;C10802;C19356 Dodecane;n-Dodecane;5-(Heptadec-12-enyl)resorcinol;1-tert-Butoxy-2-propanol;1-(11-Dimethylethoxy)-2-propanol;Propylene glycol mono-t-buthyl ether M+2Na-H;M+2ACN+2H;M+2ACN+H Multiple InChIKey=SNRUBQQJIBEYMU-UHFFFAOYSA-N;InChIKey=HUHFXXDYKXJMCS-VOTSOKGWSA-N;NA 215.1755 31.1 4;4;4 215.4693_118.4 3367793 6076829.2 5601601.9 6665627.2 3876617.2 3585997.9 3337151.4 4165312.6 3083409 3688289.5 3212244 3656507.4 3307018.4 2925814.1 3090035.6 3048329.7 2972557.5 3191288.7 2909101.3 2700095.8 3188319 3202077.9 2732426.7 3456426.6 2682344.9 6872395.6 7145618.6 2584660.2 3513978.2 2176215 3455078.3 2546995.3 3597945.5 3523365.2 3608425.8 3785300.5 3508272 3366531.5 3342610 2399215.1 2688394.2 2131998.8 2893665.1 2709161.3 2954456.2 3084615 2956820.6 3091592.2 4952207.6 4348205.6 7731135.6 7420967.1 5137086.3 0 3176062.4 3014221 3134505.9 3199066 2770673.6 3278155.4 3119285.8 2694877.8 3266985.3 3129967.8 3306021.2 2814588.8 3318066.6 3239678.6 2937679.2 3332988 3433795.5 3100662.5 3663774.2 2929413.9 6157114.4 4039578.9 2549891.6 2685731.8 2786919.6 3436308.5 3598276.1 2818232.6 2744896.8 3886000.4 3246256.1 3310480.4 3374618.9 3297894.1 3038067 3122703.7 2356588.6 3927307.6 3273811 3140641.6 3073384.3 3193917 3671918.4 5888832.1 7048819.6 8330499.8 7733416 6116536.7 7677205 2920445.7 3038140.6 2946752.3 2967117.9 3139885.4 2644151.3 2983275.3 3033295.6 3474343.9 3277904.9 3155901.6 3165554.5 3324887 3567311.7 3235343.6 3346999.6 3366055.1 3474978.7 3298151.9 3549315 6713953.3 2867803 3691106.3 2613197.4 3543887.3 3566123.7 3280440 3765966.5 3126637.3 3375288.5 3080020.5 2944186.8 3379531.1 3380294.5 0 3172452 3439277.7 3238819.6 2807875.4 3566993.9 3009886.2 3324679.7 2781753.6 6968864.2 6285364 3130314.7 5354448 7574877.4 3506041.3 2604934.2 3667218.2 2829736.4 3322245.3 3338334.8 3624018 3776473.3 3147652 3291568.6 3377403.1 3586841.7 3310367.6 2903229.2 3172440 2074388.5 2831910.3 3067819 2518743.3 4296842.1 2888501.5 2784307.4 5565722.1 3897161.3 3995494 4431645.8 3246276.4 3443337.9 3519540.9 3683474.7 2882292.4 2674334.2 4063135.6 3522080.7 3336959.8 2487015.1 3051636.8 2566929.1 2529891.4 3030463.2 2579911 3651749.2 2111516.3 2893042.8 3113351.5 7341251.2 5616697.2 7444416.9 6313132.3 6714149.3 6846323.6 2681848.8 2868441.8 2690311.4 3792884 2627973.4 2348991.8 2602786.3 4465317.8 2842085.5 2521672.5 1880792.9 2571167.4 3218544 2821323.1 3056163.9 3875852.6 3180042.1 3596208.4 2681182.7 2877804.8 6782475.6 5752595.4 2906517.7 3011199.5 2806139.8 2824423.3 3234225.9 3432436.6 2616246.6 3055952.3 2850213.3 3189402.7 0 3697906.7 3348274.1 3590939.4 3832401.2 3073755.6 3603854.6 2923605.6 3932964.6 4816425.7 4742668.9 6384676.7 3786783.1 215.4693_118.4 - - - - - 215.4693 118.4 4 215.8971_106.2 627950.2 0 392682.3 0 442662.2 799520.3 693298.5 353083.2 0 614627.4 492286.2 483207.2 532793.2 661052.1 629782.1 824913.4 912197.2 754475.8 639760 656360.4 556878.2 681330.7 886776.5 777118.3 748706 0 470394.6 751459.5 525585.4 1142177.4 613840.5 930472 776218.7 751082.5 1108956.8 590492.5 706772.3 744127.1 807961.6 832252.3 977934.1 1055815 1184072.6 636900.7 580328 516531.1 0 402344.2 518004.5 488319.9 1836174.4 0 0 0 450065.6 851732.6 540274.6 471007.5 1062962.2 444913.8 952435.5 716301.7 919603.9 660075.7 863166.5 688206.5 773120.9 524915.8 985859.7 490676.2 549542.8 572145.6 443780.8 365289.5 0 0 1071676.5 904915.9 495300.1 486766.6 438253.2 0 525045.1 684945.7 979620.9 459036.3 654803 584783 411145.9 918019 1097973.2 632889.6 0 1584704.2 826398.2 597599.8 679027.5 0 0 0 0 0 0 1163068.5 649821.6 241821.8 575603.6 695478 1164833 0 937865.8 560363.4 433789.8 638349.9 725993.9 1046040.3 469084.6 610316.3 568395.3 969167.9 1284768.9 712728.9 1399456.8 355160.9 719638.3 435297.3 663303.5 604129.7 602803.3 612886.6 802441.7 341443.9 876432 715870.4 723141 808942.4 728944.7 0 874599.7 676659.8 794141.4 723912.9 747904.9 743826.6 652781.9 1073464.6 0 0 0 702074.7 0 384389.4 921322.3 650037.6 1112829.7 1567656 999897.9 709914.1 758705.5 1036726.3 1020325 722295.1 703180.7 577625.7 1343401.6 1110151.6 659970.6 655469 772640.8 946065.7 599708.1 851469.8 582540.4 577422.9 369813.4 438229.1 353054.9 650496.9 650946.4 1093470.7 495284.1 652271 417812.3 722953.7 663948.3 0 630037.7 460757.2 330922.9 811314.3 643955.3 454544.9 600434.6 554175.8 860908.3 878668 1029454.1 577845 0 0 0 0 759042.2 1237409.5 700600.7 667789.9 1110632.6 704581.7 620653.8 423900.8 491712.8 1269664.3 469559.5 674946.3 0 1169783.6 361906.8 369740.7 670871.9 497344.5 0 783186.4 0 0 451459.7 306007 971892.4 829834.4 865898.5 511451 755213.6 560157.5 641046.1 604803.9 0 808094.4 838494.4 638187.9 800215.6 698185.8 921956.5 1347549.9 642856.4 481611.1 507823.5 0 664041.7 215.8971_106.2 - - - - - 215.8971 106.2 4 215.9824_275.3 1963995.1 1686307.7 725807.5 303512.9 1603347.6 2777171.7 1406719.1 1218317.2 2916619 2346317.4 1991681.6 1118056.6 1862656.8 1753339.4 1950965.3 2212181.3 1861192.6 1554665.2 1584269.1 1757321.3 1591707.6 925573.4 1692489.4 3203202.3 2146392 673119.8 711802.7 1175613.1 2416498.6 615458.7 1240825.6 1683336.9 1411802.3 1835267.2 1847126.4 1319871.9 1196321.3 1284993.3 730884 3320167.6 1574862.1 2871454 1047347.2 2099671.2 1033931.5 865855.6 698941.9 2076129.1 1121031.8 1086743.2 720462.6 827444.3 1204085.4 451755.6 1185565.7 1258140.4 949003.5 1110200.1 2238416.4 1685977.5 2511650.6 1701543.7 3486801.8 1106215.4 1050729.4 817368.8 2995776.7 2280227.9 2377576.4 1662310.7 2303005.1 2261696.2 1786103.5 1106201.4 1013095.4 1435831.7 972160.9 1273957.9 1392547.8 1160130.1 1994931.9 1809266.8 2168742.2 1159756.1 2108966.5 1595216.9 1853692.8 1560374.4 1226371.9 2142616.3 2752778.1 945810.1 780894.4 1933800.3 1321014.4 1927125.1 834641 354087.2 353696.3 827911.2 650995.8 395868.7 336289.8 999844.7 1936229.2 1393325.9 1331374.1 973179.4 3062538.6 824896.6 2142001.2 1639195.4 1207989.8 1896574.6 1925195.1 1353760.2 1176399.3 1705940.9 1375463.4 2302871.6 1484329.2 1569991.9 2618644.8 916850.1 643620 1424342.1 2596269.3 1461072.5 2143406 1546428.8 907561.1 1963958 959117.9 1293712.4 1435871.9 845530 1960562.7 1263418.8 2155938.6 1478464.3 2706806.4 1889710.4 1080539.9 1564465.2 1612510.3 3307696.1 585037.6 481306.4 0 654267.3 1590915.9 849471.6 2226970.1 1271955.4 2997251.8 2376323.3 1998674.6 1535714.6 2730437.4 658518.3 1680917 1502884.8 2715848.2 1829541.2 2009993 2836970.2 1403992.4 1315617.8 1380445.5 1646843 1805925.7 2215181.9 1893579 887896.8 918657.5 781438.6 1458324.6 1696739.7 1633600 1247817.7 1492684 1253660.9 1400491.3 248865.3 1824835.3 1551396.9 1326375.6 1765618 972729 1079028.5 1712788.2 1860697.1 1521507.5 649185.9 1592649 3704828.1 1369799.2 993011.7 412706.1 378264.6 289299 84460.2 1579692.4 1693909.7 1961561.2 1373249.9 2529057.5 2059764.5 1896711.6 1702955.2 1423935.1 836955 3600206.4 1709742.6 1795298.5 2268731.2 1793884.8 1956305.1 1510032.2 2081005.1 1489930.4 2653980.6 292145.6 139139.2 1464312.9 2062028.7 2167806.9 1678856 1602914.8 1646414.2 1444607.8 1598606.1 1865162.1 1547677.7 2124599.3 1878612.7 1466791.6 1443197 1678466.2 1917063 1155327.6 1786823.1 1590689.8 611602 1142220.5 253665.6 1291839.8 215.9824_275.3 - - - - - 215.9824 275.3 4 215.9826_224 1955249 1299759.8 1232796.1 999930.2 988154.8 3875948.9 856778.4 991739.1 1553696.7 2493313.4 2285908.4 1021939.2 2875894.2 1023096.5 2801995 2933109 720002.3 2630664.4 1890819.2 1578550.8 1638068.7 1692536.2 744527.2 3156574.1 1828821.8 894439.4 695887.3 798075.9 824232.9 2014193.9 823956.1 765107.5 637163 814669.1 6733517.7 827172.9 1662815.2 658329.2 951953.5 2174391.1 874554.6 2338754 706418.4 0 789719.4 1263812.2 1148448 1092627 874432.6 783518.9 680494.8 1880308.2 812014.9 927627.6 614690 1145107.8 1526954.1 969107 1600467.7 5177284.3 1223330.3 1080611.7 1036236 2634620.4 622023.6 2653960.9 324693.5 1336315.1 1007585.4 763774.4 1633803.1 1151145.7 619015.6 868532 1093706.8 3138938.6 1647985.3 548552.8 2071395.5 1296283.7 997293.6 1580446.2 681098.4 1287345.2 0 2120944.6 1148865.6 1164532.3 549229.8 1951539.9 2020063.1 938132.1 1227101.3 2102997.8 2383749.6 1084286.3 5414326.3 996076 341925.7 543913.2 777027.8 1101409.1 1538700.8 570281.8 1581795.5 1592285 1019422.6 651498.9 3234734.1 1063070.7 1349676.6 1575440.9 1102419.5 1089663.4 1284043.9 447705.8 1334494.8 439719.6 645218.2 1842905.8 2282752.3 603466.1 998434.4 949143.9 526724.2 1351884.6 1951897.9 936749.3 2723486.2 2804234.9 797321.2 835923.3 780890.1 1940715.4 1449660.8 864862.8 1586786.2 6211349.9 2809561.7 503959.6 2346650.2 768012.7 3119659.1 878030.3 675167.3 835003.9 2564481.4 2992157.7 0 875849.8 3266521.4 925320.9 4284436.4 903883 3697258.6 3121556.6 3045658.4 726542.1 4630330.4 912368.1 1012591 1189767.1 2055963.2 1628480.1 799799.6 528529.8 763117.6 1158746.7 3321289.6 1068349.2 811525.7 1869020.2 900230.6 902389.9 1011076.6 627088.3 1324107.2 1095711.2 1091345.1 1232291.7 1118588 923197 675286.1 1503908.6 340634.7 617054.3 1713113.3 3622526.9 1390787.8 2221070.7 523449 768384.6 1015861.5 1179940.4 1755608.4 2777767 979391.8 372115.8 649683.7 1353762.6 1080685.8 751141.3 1299276.1 1474093.9 1331913.5 911263.3 2086227.3 1437731.8 1212261 882622 1196237.5 1047222.2 7821904.6 1349512.2 1056281.6 1244424.6 2234874.9 2519233.7 1414483.8 1200719.5 1210814.5 667622.9 961708 630094.1 984774.4 858852 1516434.3 982327.6 1888846.5 1257443.4 1293651.5 938721.4 1268432.8 1833495.4 2809184.5 1646956.7 1014909.3 1381766.9 1721682.5 2453205.4 627426.7 1154693.1 838066.6 907916.8 1535629.8 822840.9 849639 215.9826_224 - - - - - 215.9826 224 4 216.0111_117.1 490288.6 3635912.3 2743275 3022020.5 377691.5 0 0 0 0 0 0 0 0 0 717620.2 0 0 0 0 616323.6 0 0 472914 327235.3 0 2816410.6 3824058.4 0 0 0 1671559.8 886797.9 0 0 888970.7 63641.7 0 0 0 0 0 0 0 0 184272.9 980276.2 297656.8 157307.8 3014764.3 3122064.4 4372565.3 2598699.2 8531084.2 2258537.9 562836.3 0 377257.9 544269.3 0 1424542.8 5424831.4 265433.9 1312145.6 650206.4 362867 621954.7 232111.5 694901.2 256851.4 687043.3 359484.6 204025.8 726946 0 2431150.3 1508244 309359.2 202442.4 307661.6 587568.9 732694.2 341445.1 392028.4 0 1173277.2 559766.3 604421.3 0 411909.6 429605.5 203246.4 220512.2 0 406860.9 523413.1 0 1347688.9 1969905.9 2546547 2104504.3 3121637 3247804.6 3299908.7 0 3104493.3 88665.2 0 478098 0 1043204.6 722906.7 1206381.6 1013550.8 0 2753915.8 0 710077 0 679317.6 0 1158391.8 259966.9 68062.8 3692387.1 0 699783.6 458653.2 868994.9 0 0 682515.7 0 251070.8 1149957.7 941654.5 0 357657.1 0 1162965.9 232702.7 0 534370.4 0 0 138370.2 1328386.9 4997756.8 4976097.9 2009604.8 3542180.8 1959490.9 0 0 0 739755.4 0 0 244860.4 0 0 4328707.8 506315.3 0 0 0 981276.1 1454322.5 467631.5 0 338727.9 737301.3 0 0 3608675.5 4523337.9 0 0 419254.7 0 638520.4 0 0 0 0 851100.7 0 973015 112595.2 868964.6 0 433335.1 286726.3 0 0 0 435564.5 3777861.5 2897666 3118800.2 3434764.5 3179896.8 3089713.1 306825.9 1487955.7 1305399.2 409339.6 1066197.4 830199 0 0 0 697788.4 0 975921.1 1369324.6 248697.6 139894.6 445952.2 0 0 416166.4 1077602.7 3197515.8 3803896.7 0 646750.7 0 799280.4 0 162050.8 0 0 641805.3 160250.9 0 0 707051.8 216492.6 336314.6 0 714435.9 619000.6 0 4246808 2512273.4 3672777.3 2412667.1 216.0111_117.1 C01119;C04371;C06484;C11686 Oxidized dithiothreitol;3-Mercapto-2-mercaptomethylpropanoate;45-cis-Dihydroxy-12-dithiacyclohexane;Oxidized dithioerythritol;Uracil mustard M+ACN+Na;M+ACN+Na;M+ACN+Na;M+H-2H2O Multiple InChIKey=YPGMOWHXEQDBBV-IMJSIDKUSA-N;InChIKey=KRHAHEQEKNJCSD-UHFFFAOYSA-N;NA;InChIKey=IDPUKCWIGUEADI-UHFFFAOYSA-N 216.0111 117.1 4;4;4;4 216.0146_86 0 5593077.2 2280764 2353741.8 2117801.1 924163.8 1378934.9 857317.5 1831117.9 1277934.7 1268305.3 1293382.7 800868.4 1147624.6 1034999.6 574864.6 825363.1 1296434.9 600013.5 0 648504.5 913764.7 1331183.6 0 1229309.3 1801794.3 1931653.7 1111978 2059751.8 2572057.1 875930.2 1174152.4 1812098.5 575416.4 865902.4 1017022.9 861795.3 1153632.8 1765169.5 1504527 562338.9 968588.2 941520.8 0 0 0 0 0 2209996.7 2181010.2 2477760.8 1762551.3 830664.1 1311510.9 0 2663895.8 1698214 0 630000.8 0 1393309.1 0 0 0 2345935.4 0 0 1114907.9 0 2758829.8 0 1461280.1 0 4449289.4 1051406.9 944141.2 0 0 0 0 0 0 0 0 0 0 0 1564063.4 976477.8 705484.4 1255931.3 740462 1127394.7 0 837193.2 1044166.6 722571.7 1239656.7 833954.2 2806339 3303535.8 1696929.1 1662431.2 676201.2 1300727.9 952403.9 0 1186813.6 1420272.3 0 0 0 0 1020855.2 1508031.2 0 0 492547.2 861782.4 0 507867.7 1396101.3 870386.1 1932274 986926.4 2913515.3 368510.3 2589718.7 1120049 4043990.1 834736 1338142.6 1393665.2 1008751 893227.4 928215.7 989854.6 0 967792.2 677762.6 1511649.3 766213.2 1219996.5 1023086.4 0 1178596.6 2638285.6 2757234.5 2799007.3 3957288.5 2108203.2 1848389.2 796290 773018.4 441405.3 1139715.9 643946.7 0 753144 793978.8 726427.1 761597.9 887709.2 868018 1003651.1 1363616.7 1029692.3 1115182.4 1077418 0 1494464.7 1270543.3 1108127.9 2061068.3 2062658.1 862422.2 2229782.1 0 1156458.2 0 867300.7 1436048.9 1170020 767471.3 1635364.2 0 1431849.7 996324 0 645452.2 1286123.2 0 1399541.3 1314891.3 845699 1301031.3 3809294.6 3699122.6 3738261.3 3185194 2598164.3 3110806.4 0 0 0 3132694 934474.3 0 0 959316.9 715864.5 0 0 0 0 0 0 0 868995 1456085.9 0 0 1786630.6 1756321.2 0 0 1030221.1 992293.1 1226232.2 1103122.9 521105.8 1571944.6 479278.8 969362.3 0 1347000.7 1014748.3 928354 695459.6 1195130 1373451.2 499878.2 752427.2 1853376.1 1786058.8 3756146.3 0 216.0146_86 C20367 4-Nitro-6-oxohepta-24-dienedioate M+H Unique NA 216.0146 86 3 216.0205_249.6 3193785.7 1600792.3 1895997.5 2422353.9 2545819.1 640387.6 2978163.9 2512067.5 1305675.3 1440230.9 1055725.9 1836908.3 1646349.9 2902000.3 1141036.3 2538391.1 912671.6 1241115.5 3422025.8 597646.8 2721149.4 513800.2 3019373.1 1839106 1721838.4 2025388.5 1751327.5 2209497.1 1803019.4 2942887.9 3269502.4 4076511.5 3557107.4 2431288 1190879.5 1588295.1 3265528.7 2772802.2 2878583 1454981.8 2933256.6 2200146.9 2062886.5 2311359.7 2841697.7 2441928.3 3235608.4 3374107.9 2376645.6 1851592.2 1670010.1 426697.1 668114.2 1329056 2595299.2 755183.6 1947709 2214500.1 1927067.5 1465662.2 1770375.7 825147.2 2717638 1706248.5 3380583.3 1745689.7 1967900.8 1968469.5 2786123.5 3212206 2052635.4 1233833.2 3066317.6 3149595.1 1870091 1427800.3 1958723.4 2923949.5 1401026.5 2570333.6 2208408.6 2072739.4 3153124.9 1633896.6 2669161.6 1624355.1 2607504.1 3724844.3 3557293.8 4610956.5 1942270.5 2909106.5 2573086.4 2282368.3 2940272.8 1839596.9 1422974.7 1863268.4 1918823.7 785606.9 1258205.7 1293832.1 615682.7 2737508.8 1563699.9 2308933 1373592.4 1889827.7 2465278.8 1510794.7 1687413.7 1867516.3 1386062 1138797.8 2083087.6 2385239.5 2519053.2 1176114 1926187.9 2149501.5 3244598.9 1681422.9 2815865.7 1520817.1 2011767.4 1809409.7 1306970.4 3605359.4 3661218.5 1523093.7 3502199.4 2141528.5 1485617.7 2940630.5 3719488.9 4172774.8 2948568.6 1127022.9 2728425.4 3424766.5 2443808.7 2836404.1 3528787.2 2765192.5 3811047.1 2132994.8 1148480.8 1927868.8 1106396.2 1191129.1 2032151.2 2404060.8 1870254.4 1785911.9 2570861.9 2401364.9 694500.1 1219976.3 1261870.2 2371488.8 3288043.1 1164343.9 2536625.4 1414554.6 2389346.1 1821072.4 1152969.7 3055894.5 678030.6 3887772.7 1135822.8 2820055.2 3735011.1 2286204.4 3611791 3638980.3 1743310.7 2494658.4 2531690.8 1936333.9 1217187.8 2050403.9 4387928.2 2763133.4 1980932.4 2451198.6 2196644.8 2825450.4 2956265.9 729310.8 2025527.6 2711794.7 1286315.8 2144109.2 3289125.8 1975237.2 1788424.6 1213415 1815307.8 1637829.6 2233530.7 1724613.6 3157524.1 3629966 1811895.8 1208069 1725285.5 705518.2 1100206.3 2446503 2291240.2 966873.2 3110398.7 2157205.6 2314227.9 1226389.8 2341974.6 2526662.1 3332070 1985466.1 3849827.5 2304792.8 1587351.7 1257378.8 1181102.1 710876.7 2742573.4 1704780 1188024.7 936592.4 1278716.6 2959291.3 1449748.3 2887211.8 1055043.6 2994130.8 3760307.9 2712502.7 2272597.6 2905434.9 1157997.2 3009611 3605883.4 3080643.4 1997967.8 1875676.1 2510732.8 216.0205_249.6 C18937 Fenaminosulf;para-Dimethylaminoazobenzenediazo sodium sulfonate M+H-2H2O Unique NA 216.0205 249.6 4 216.0311_81.7 1380299.7 0 0 0 2079181.4 7002568.8 2406555.1 0 0 0 0 1013800.1 0 3286306.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2905839.9 0 0 0 0 0 0 2803761 2046145.6 679496.8 1951139.5 4209694.5 3426631.2 970714.3 582907.8 0 0 1345991.9 0 0 0 0 4465622.5 0 0 0 0 0 0 0 3577760.4 0 0 0 0 0 1492245 0 0 0 0 0 0 1443101.4 0 0 0 0 0 0 0 0 5772703.8 573602.5 4080835 0 0 2234842.2 0 0 0 1219721.2 1476709.8 0 0 0 0 0 0 0 4408820.3 734356.3 3327772.6 6824377.7 738606.3 760466.8 0 4010935 0 1850439.7 0 1664113.9 1174115.2 0 876517.2 1282656.9 1251530 0 2482472.6 904686.2 0 936350.7 1464793.6 0 1441440 1028067 0 665627.6 0 1106758.8 665313.9 615690.7 3319736 0 0 559872.9 1316542.8 0 1916388.5 0 3390567.9 0 2872037 0 0 0 0 0 0 0 0 1093967.8 1478886.8 0 0 0 1459031.9 4028201.6 0 821227 1013353.3 807624 4810367.8 837042 1582713.6 0 0 946989.6 6637549.7 1245336.2 0 0 0 1093778.5 0 0 0 0 0 698000.4 1940104.2 0 982754 1221555.8 0 1297963.7 1427366.9 1334875.1 1879286.7 2463281.9 2843487.7 968017.1 1237805 0 0 0 0 0 0 0 0 0 0 0 0 0 729889.4 0 0 0 3575612 0 0 0 1258971.2 1052045.2 625083.7 0 0 0 0 0 0 0 0 960311.8 4769509.7 2419979.3 0 1675928.3 1127186 0 1749160.1 2143872.6 1917877.7 982052.1 0 0 849792.7 0 0 0 0 0 216.0311_81.7 C00850;C01756;C02180;C02380;C07770;C12849;C13690;C13691;C18805 Aryl sulfate;Phenol sulfate;Thiopurine;Phenylsulfate;Phenol sulfate;6-Mercaptopurine;Mercaptopurine;Sulbactam;p-Phenolsulfonic acid;p-Hydroxybenzenesulfonic acid;Phenolsulfonic acid;4-Sulfophenol;Dopamine 3-O-sulfate;Dopamine 3-sulfate;Dopamine 4-O-sulfate;Pyrithiobac-sodium;Pyrithiobac sodium M+ACN+H;M+ACN+Na;M+ACN+H;M+ACN+Na;M+H-H2O;M+ACN+H;M+H-H2O;M+H-H2O;M+2ACN+2H Multiple InChIKey=CTYRPMDGLDAWRQ-UHFFFAOYSA-N;NA;NA;NA;NA;NA;InChIKey=NZKRYJGNYPYXJZ-UHFFFAOYSA-N;InChIKey=DEKNNWJXAQTLFA-UHFFFAOYSA-N;NA 216.0311 81.7 4;4;4;4;4;4;4;4;4 216.0632_102.7 1128703.6 20242602.2 12991674.5 13603518.4 1823879.3 1139996 1810009.5 2342074 1613918.6 1934945.7 2841986.7 1086366.8 1374948.5 1196433.2 1923025.8 1454974.4 1818524 1991600.5 2870163.9 1586195.7 1244224.1 2261343 1727993 1952179.4 1563055.7 15481306.9 15311499.3 4222001.4 3019512.9 3325833.9 2349887.5 3195471.1 2083623 1692060.7 1710214 2167539.8 1591036.3 1520154.5 2773811.7 1908709 1485797.6 1405560.8 1660392.3 1570355.6 2210742.3 2266964.9 2810550.4 2196547.4 13163447 12552791.9 23578850 22743611.2 14872326 14809702.9 1485285.6 3299127.1 1044839.4 1026881.5 1518033.8 2236069.6 1517415.8 1618864.1 4434166.2 1790777.2 1901683.4 1482660.4 1573373.6 1733905.6 2559445.6 2206755.4 1433670.6 1759321.3 734211.9 931507.2 15185214.8 14546545 1479589.4 1294737.5 3628974.3 1353248.6 2202097.4 1960732.1 1887977.1 2862429.6 1995666.2 1487805.1 1922658.4 1965256.2 1625048 3382076.3 1891096.2 1555320.1 3294473 1228259.6 2655865.1 2699684 2184251 13170700.1 12899085.7 18992841.3 19139189.7 13406822.8 12879961.4 1468547.9 2732684.6 3038062.6 2398344.3 2468193.1 2223775 2371783.5 2260281.3 4036742.6 1836771.8 2257831.8 2758420.4 1134226.1 1343453.8 1971835.4 1588927 1285224.8 1745214.4 1860706.3 2249651.4 13522651.2 1647396.3 3115586.2 3590997.6 2025358.4 2164297.4 2262763.7 1910433.4 1771505.1 1950548.5 3872212.3 1606843.5 1717414.3 2640528.6 0 1553555.2 2370013.9 1376426.9 1711098.2 2675217.2 2030930.6 1787174.2 4401918.4 17525906.4 17104887 23499479.7 18903428.7 15298559.4 4747293.6 2852170.4 1445326.1 2027443.9 1286948.7 1157061.4 1860789.9 2545095.6 1042707.8 864734.1 1714386.8 1418570.6 888338.7 2240301.4 856766.9 983542.7 1837441.5 2473076.4 1444957.5 1168160.9 1204511.7 1040050.8 14452208.7 7722063.5 2726559.8 2075225.7 2452872.2 1653689.8 1636911.8 1438997.3 1213255.6 1682164.4 2292237.9 3206171.3 1875743.4 3186591.3 2109654 2651638.3 2733978.8 10589811.7 2234394.3 2264638.9 2764859.3 2976875.5 2166854.4 16834738.7 14741798 22644625.1 22331785.1 13208192 12967170.1 1428657 3016641.5 1597293.7 1876280.4 1117087.5 964955 1998646.2 887119.9 2175209.7 2066658.3 1805019.7 2309021.6 1870012.1 1819847.4 1337859.1 2072896.5 1291827.2 1328847.2 1885476.4 1129878.3 16194858.6 14542058.8 3700711.5 1570992.2 1586374.5 2685854.5 1585570.3 1845715.9 2312569.7 4427574.3 1114718.1 3687211.1 3910479.9 1515756.2 1531659.1 2161211.5 1303253.1 857890.8 2377068.7 2198656.8 2096567.5 12063718.8 11648665.9 19052754.8 1575883.9 216.0632_102.7 C01233 sn-Glycero-3-phosphoethanolamine;Glycerophosphoethanolamine M+H Unique InChIKey=FRMZOWIQVCBEAC-UHFFFAOYSA-N 216.0632 102.7 3 216.0728_73.4 0 0 0 0 0 0 0 0 0 0 308336.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3135810.9 0 0 0 0 404573 0 1007171.3 0 315066.2 0 0 0 0 0 0 0 0 364708.1 0 0 0 0 0 0 0 0 0 0 0 0 0 4593216.5 1178925 0 0 0 0 1224355.3 0 214036.8 0 282286 1239517 1922281 960120 0 1726569.7 0 0 0 185077.8 0 908948.8 0 2934382.4 0 911270.7 0 0 0 158441.6 1232112.4 839574.3 216443.5 1551403 907125.3 0 140227.8 1611771.5 0 0 0 189868.2 0 0 295885.1 284038 920182.8 158176.2 167417.1 0 912977.7 0 0 1781123.6 226038.9 1358235.9 596962.7 1095078 643615.7 0 0 53182.2 2861552 0 42936.1 0 962879.3 3354591.8 288636.1 538242.7 283646.3 1510457.1 880864.2 391515.3 138667.4 0 989751.1 0 2776920.6 21100.2 867344.5 338398.9 234741.3 968422.4 1174908.5 497459 0 1993903.7 2024210.2 0 0 0 0 2707091.5 1108414.5 564473 0 0 927942.1 5026893 867185 628129.9 0 496009.1 0 0 417875.8 663834.4 0 424233.8 0 438961.7 0 167783.9 0 0 441585.7 514504.1 1246188.1 672911.9 0 309027.4 371246.3 0 0 1318297.1 0 677504 491384.9 0 0 0 0 0 322071.7 0 0 1958611.9 1553560.8 0 0 0 0 0 0 0 0 1562967.5 1073317.7 0 466165.9 0 0 0 0 0 0 81634.2 589473.9 672492.7 0 1123335.9 0 0 0 0 0 383293.9 0 2069527.1 130869.6 1638523.3 4122148.9 858053 347369.7 1031877.9 89968.4 0 319360.7 360569.4 482812.2 0 0 0 0 0 0 0 216.0728_73.4 C06888;C08042;C11283;C19564 Cefprozil;Cefprozil anhydrous;Nitrofurazone;5-Nitro-2-furaldehyde semicarbazone;24-Dinitrophenylhydrazine;4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanone M+ACN+2H;M+NH4;M+NH4;M+Na Multiple InChIKey=WDLWHQDACQUCJR-ZAMMOSSLSA-N;InChIKey=IAIWVQXQOWNYOU-FPYGCLRLSA-N;NA;NA 216.0728 73.4 4;4;4;4 216.0847_98.8 1470425.2 0 677437.2 0 1071606.4 280936.6 0 548499.5 596399 1040561.8 0 490223.8 934903.5 266333.2 0 0 662523.2 622388.1 0 0 543872.5 0 419191 0 0 1222805.3 0 757830.3 1092393.7 0 0 411311 454111.5 604437.8 0 0 620582.6 0 0 391456 718283.7 0 0 998096.4 1548315.6 1181699.4 1251888 938209.2 0 0 1906304.7 2362878.8 929522.9 0 0 531511.5 733807.3 1304936.7 1110419.3 601978.3 681157.5 544254.7 604601.8 459164.4 835614.8 696524.4 0 458798.3 491581.3 738537.7 0 719983.3 1103788 1117257.5 1218101.3 0 1143972.6 891743 1150737.9 630072.6 516739.5 1037238.1 1211693.9 637964.1 807935.8 1309901.8 604963.8 966801.6 821258.1 0 398559.9 537978.2 306750.3 272188.5 684416.5 716720.1 737933.3 0 0 1695245.6 2168191.5 196630.5 0 0 643455.5 608679.1 727657.8 750656.7 983051.4 919805.7 785644.8 1207574.7 1233909.1 963141.3 829320.9 716997.6 679485.3 286537.7 0 0 332214.3 0 0 0 894118.5 644360.4 731266.8 492073.3 0 1046717 0 933720.9 563799.3 0 366358.7 397287.8 263747.5 598184.1 127726.2 1207082.4 832728.6 432613.8 1209981.5 617067.7 0 817166.4 0 1510852.9 0 0 0 0 0 0 1135311.8 0 0 911323.6 0 0 239382.7 0 194011.9 185591.2 0 920072.5 646656.1 1175633.5 0 815319.3 618223.2 755803.4 391432.5 0 0 0 738980.1 1125659.4 841857.4 1103061.7 1566669.1 482836.4 759989.8 0 792454.8 361796.5 883739.9 363860.1 1069373.9 0 1093588.3 1039766 1461713.3 481822.3 0 0 0 0 0 0 965855.1 838827.4 871311.4 0 0 1581908.4 750076.3 808893.1 702565.2 836421.5 819182.7 0 461640.6 785292.7 0 543429.4 721009.2 795954.8 458960.8 799121.6 579499.8 0 0 0 1088293.8 734549.8 803925.2 723212 750767.9 1065001.5 679829.4 0 686969.6 995749.6 48556.3 314844.5 627607.5 702679.5 1812826.8 2317444 0 0 586809.5 0 0 0 662361.1 216.0847_98.8 C11711 Succinylproline;Succinyl-L-proline M+H Unique NA 216.0847 98.8 3 216.1231_133.9 459397.5 0 0 1051615.3 552451.9 556864.4 988888.8 1269597.6 963414.8 615233.4 784824.5 1381606.2 1338264.6 1007361.3 1442997.7 1149446.7 1800850 1025421.2 825530.9 1622055.5 1840084.7 784467.5 1328231.2 1409363.9 1881103.9 2261631.5 1929761 1402566 1710317 1867296.4 1452522 1500245.9 1583671.6 1596699.3 1043869.5 1191619.4 1817584.9 2240233 1917941 1795868.2 2737540.8 2705732.4 2962822.1 1847874 2536713.4 1623797.8 3067763.5 2226438.3 2325510.2 2041269.8 3040657 1627863.2 1253700.2 0 1812553.9 741710.8 907855.9 1213221.3 742997.4 1141844.1 1106530.2 1347385.3 1720583 2494298.4 2000857.5 1300693.1 1008200.3 1471380.4 1340717.9 1778618.9 821911.4 2055880.1 631506.6 1524868.9 962042.8 1616040.7 2765007.8 837949 1592473.2 1057859.5 2053031.9 1613135.6 666784.8 2952134 1959319.7 552366.8 688905.7 2829954.4 2506418.5 1841471.8 1859083.5 1468683.8 1781277.9 662559.4 1417902.2 2372005.8 2915817.6 3191064 3452404.2 2168743.6 826903.8 2560605.9 2041323.2 1525661.8 1356289.7 1894737.1 725545.2 2065697 1864078.8 1319720.6 896787.2 2861853 2661939.1 1821532.1 1808942.6 650816.1 975903.9 2595035.1 439737.7 1145271.9 830587.8 2778468.6 2356100.6 1224740.5 2691426 1647198.6 2139948.9 2067836.2 2646787.2 1540653.8 2164942.5 303987.8 646651.6 1373886.4 1590063 3209735.1 2143485.8 730527.9 1273733.5 2230665.2 1604752.2 1398956.5 829319.1 3322476.2 1512194.9 1462461.3 1648927.7 986735.1 1832894.8 1930455.2 862376.4 413758.9 3212537.1 1235337.2 396583 184583 1024292.1 2841758.1 1945159.9 1674168.2 1818244.2 1276044.2 2027743 1092225.1 2160337.9 1365243.9 1740466.9 989946.6 1206012 2539607.6 2059143.5 1921848.7 2974583.1 1359861.7 2039959.1 2151511.6 1236786.3 1942625.9 2766263.2 1824083.3 2199441.4 710956.9 2402082.8 2130454.3 3158143.4 1256929.1 2162357.4 1256461.4 2030816.9 1648300 1014905.3 2517739.1 2403081.6 2451402.7 1402457.4 3273847.4 1373214.3 1077344.7 2308136.7 2505069.6 927356.4 1473528.2 2751754.3 1578519.7 2837853.2 1196926.4 2014179.4 3018866.1 2470639.7 770152.9 1275070.9 575963.5 1479092.1 522859.7 2694653.5 1629519.7 1427550.8 2481497 1293108.8 1625121.3 2034148.7 1280845.4 356978.4 1601571.5 2299640.2 2097222.9 1780774.3 850774.4 2249130 1426916 1394031.3 3761479.8 890078.8 1362075.2 457491.7 1037725.9 2476434.3 2098559.8 1711103.3 1776574.5 2874085.9 1941130.9 1994130 2041145.3 2387033 1484947.8 2343149.6 216.1231_133.9 C12027 2-Amino-910-epoxy-8-oxodecanoic acid M+H Multiple NA 216.1231 133.9 3 216.1231_234.8 1666906.5 0 1305061.7 1870336.1 1632595.2 1374894.1 1371079.4 1382284.8 1499217.9 1479733.7 1715396.3 2078229.8 2158006.1 1611945.7 2259091.1 1708865 2544153.4 2539077.1 2655170.1 2782620.9 2698734 2222164.1 2941828.3 3120176.7 2473551.9 2568737.7 3419134 2535929 2624534.9 3878076.2 2769851 2991902.3 5648363.7 3496088.1 4232398.4 3619405.9 4690718.7 4203792.5 5341839.6 4095583.3 3301331.2 3729911.6 3335702.5 2497737.2 3587007.7 3412846.7 2866327.2 3961532.7 4504103 5018689.3 3853959.4 2281410.1 2742814.9 1856047.2 1915860.6 2573148.1 1996965 2549953.7 2565324.6 2741514.3 2079110.5 3248764.9 892348.6 2559673.6 1862987.4 1768414.5 3033387.9 3556850.4 2496379.5 3918447.6 2873788.9 2561038 3183344.7 1345196.2 2798735.2 4306560.2 2904811.8 2726702 3779634.2 1802559.3 6309589.6 3488139.5 5740378 4864252.2 3635759 4830779 2298216.9 2502352.8 6801245 3365236.6 2170842 3229174.6 1904603.8 1903840.5 2976765.8 2217403.2 2019283.5 2026602.5 3954603.1 3862871.3 1727412.2 4148999.5 3464998.9 1397553.2 2396899.9 2165387.2 3230946.2 2219162.5 1542982.5 2766177.2 1631667.5 2006694.8 3961074.2 2444504.2 2569437.2 2518153 2428148.7 4490458.4 5784701.9 3392509.7 1747394.6 3778914.9 3502551.7 4242898.9 2915535.3 1944790.9 2501303.5 3054749.2 2118467.8 3819608.9 2366553.3 2855869.2 2918943.5 1802378.3 3925923 1635938.8 2163911.5 2176494.9 5163834.4 3543490.9 3399365.3 2789071.7 4660645.7 5275336.4 3186692.3 1449535.9 4040870.5 4283575.7 7064750.1 3255697.4 4982518 4346554.3 2623362 4284360 2631845.4 1941249.2 2262951.7 3913918.2 1377095.6 3158221.6 1626019.7 1608181.1 3268309.4 2707689.3 2740551.3 3433822.6 3531012.2 5180836.1 2540537.5 1114095.9 2229358.7 1940231 2063442.8 4182664.4 2248256.4 3428407.6 1652624.7 3026013.1 3474372 3915007.3 722943.4 4138026.1 2985867.2 2743570.9 3855352.2 1379230.1 5247163.6 2505876.4 1253498.1 4309146.3 2477976.3 4917215 4468375.1 5963434.2 2866188.8 3294492.7 2846578.2 3505037 4766700.3 2392281.7 2157681.4 2829215.5 3652102 2894705.1 3906302.6 2342086.4 3008734.9 3827916.4 4896087.2 3646929.2 2675163.4 4520274.8 4501906.2 6235435.8 4104847.3 1475102.1 7476233.5 2211866.8 4087210.2 2734779.3 467500.5 3694239 4057092.8 2919437.9 3086354.9 3400097.5 2747692 2497410.4 3195452.5 2362587.8 3694145.3 2919926.9 3977727.2 1600796 2985958.3 4394306 2190675.9 4507730.7 1838169 2441330.9 4718096.8 2614190.7 3114808.5 3601272 3330037.1 1740156.6 3226081.9 216.1231_234.8 C12027 2-Amino-910-epoxy-8-oxodecanoic acid M+H Multiple NA 216.1231 234.8 3 216.179_31.3 0 0 0 0 0 707374.7 0 1246672.9 0 0 0 1184775.7 0 540179.8 791620.7 0 0 0 0 0 0 1557648.8 0 1822165.9 0 0 0 0 0 0 0 4032739.4 0 0 1246361.2 0 1952872.3 0 0 0 0 484646.1 1573575.8 0 0 1335112.8 0 0 0 0 0 0 0 0 0 1509584 0 0 0 1495803 5053949.3 0 952117.1 2557020.6 821803.1 0 1250505 0 0 0 0 0 942299.4 0 0 0 0 1036670.2 0 1258358.5 0 1033819.7 0 0 0 839919.3 0 0 1394518.4 1261144 1056738.8 0 1055202.8 0 0 1103842.3 0 0 0 0 0 0 0 2561809.2 0 0 0 0 0 0 0 0 0 570199.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 618716.1 0 0 0 2391876.6 0 0 0 0 0 1472268.3 0 0 0 1178514.8 0 0 0 0 0 0 0 1220202.2 0 0 0 0 2336523.8 0 0 3238028.3 0 0 757896.8 0 2657696.5 0 0 360005.6 0 0 1536156.6 1701333.1 0 0 615033.7 0 834216.8 1184300.7 1042012.8 518450.1 859117.3 0 51000.2 0 0 0 2798970.2 686673.2 0 0 0 1812572.2 0 0 1532780.9 0 0 0 0 0 0 0 1270518.6 1668007.8 0 1920748.2 0 1729260.3 0 0 0 0 0 2875758.8 0 1313128.7 1152678.3 154133.2 1063652.8 0 2056729.8 0 0 1101703.2 0 0 0 744669 0 0 0 581728.9 664108.7 0 986934.3 0 0 0 0 1446513 0 0 0 0 0 0 216.179_31.3 - - - - - 216.179 31.3 4 216.8332_57.4 6462554.7 21440484.6 16987391.6 16524156.4 8366225.2 9786636.4 8969130.2 9364596.7 10903510.4 10221511.8 9558512.8 8945625.7 7686476 9708626.4 9329061.4 8493212.3 9827302.6 10147413.6 9822421 9260089.3 10029438.7 9996558.6 9489164.7 8165390.2 10747701.7 16914113.6 17684804.1 15158848.2 10093173.7 10487028.4 8716982.3 11274040.1 11655327.6 8163224.1 12784062.9 9275108.1 9374059.1 10195492.2 9420190.5 8598694.3 7128765.8 9663611.3 9688019.4 8653396.2 7617672.3 9428905.8 8085491.7 9145386.7 16081217.4 15288226.5 17819517.4 21146875.4 17710551.9 18432757.7 8684462.9 9214712.1 9282151.2 9503456.2 7364270.6 8734586.2 9997572.9 9875742.4 10128806.3 8426966.8 7934089.4 10437937.5 10911041.5 9417625.8 9523127.4 8551995.4 9617810.4 11720702.5 9238686.9 8077497 16217310.8 16896535.9 8472248.7 8638408.2 9115408.4 10014070.1 9394890.5 7651807.7 13555448 9278250.3 8089642.6 9268496.9 8826968.9 7751806.3 9725915.1 12153726.7 10023011.2 8475845.5 13663358.6 8809699.8 9020836.6 8240234.2 10761634.7 15154635 14882385.6 17459644 18881932.7 16593170.7 16769415.5 9375980.3 9383019.3 8124474 9383843.4 9759636.7 9305342.5 9257445 9331138 8999472.7 8750376.4 9815825.1 9103256.4 8649411.3 8815751.3 8103125.6 9732945.6 9661413.1 8611253.2 9042148.4 9576575 15424746.9 8602949.8 9388431.6 12467413.4 9044255 7846162.9 8482936.6 9362472.6 10545888.2 10224710.3 10237301.6 9896872.5 8658479.1 8933098.7 15826018 9293495.9 8344727.1 9508807.9 8677734.5 8479104.7 8469877.7 10541891.9 10471186.2 17934962.3 19101178.1 19855749.7 19728571.8 21835389 10790028.6 11196915.7 9469666.2 11687596.3 9416147.1 9712425.4 8537905.1 10934938.9 9243162.5 9986156.4 10181299.9 9266718.3 9806904.3 10891920.8 13834973.9 10259499.4 9783785.4 9641521.5 8734009.5 8525391.4 8632210.5 8789291.8 16666296.4 11659358.9 7951772.6 9335991 8614614.6 8962172.5 10321793.8 9502010.4 8560327.7 8489815.9 8442345 9617413.3 9456627.2 9107724.7 9749134.7 8487855.9 9542873.7 9368457.7 8297944.9 9027006.4 9672494.6 10185361.9 9420957 19969477.4 19522123.8 15018539 18526167.6 15989974.9 16837741.9 8788857.8 10567449.6 9209048.5 8189211.9 9255816.4 8145011.9 9801784.2 7957881.2 10160051.9 9567312.1 14283960.6 10201017.7 9772349.5 7346542.8 8757292.6 7367478.3 9597939 9461732.8 8718991.6 10081730.6 17120650.9 16076520.9 8904568.1 9420930.4 9654077.4 7979288.5 7752329.6 9678722.9 7827957.1 14475135.4 9083308.2 9079619.4 17726321.2 8695829.6 8010688.6 8390665.5 9798583.5 9804593.5 9026162.9 11212097.8 8135438.5 13914240.2 14481550.6 15624167.1 7273665 216.8332_57.4 - - - - - 216.8332 57.4 4 216.9228_59.7 158266773.5 208355303.2 134934715.4 147962469.2 202245187.7 191644389.9 162440019.9 153744858.7 205776402.1 144390945.1 150444161.6 154307233.1 153870354.9 162798574.8 186135673.2 168774452.6 203407657.4 201297610.4 205044839.4 161714762.3 179249311.9 198342718.2 231834536.6 229990937.3 202140627 165698718.1 138771135.2 167119417.5 177414661.7 222627924.3 173078475.9 210869959.9 184506928.4 157598943.1 227106304.5 156819292.3 164908014.7 188280746.9 173250885.1 174859037.9 203316998.9 209070040.7 193249354.2 153600674.8 211237583.9 205696712.8 194883879 191408538.7 134456085.6 136266861.9 178755876.4 149514799.1 158088511.8 132398560.4 167332878.7 215141079.1 208725808.1 168572085.5 222467957.6 162788371.3 196795948.4 163000969.3 156938735.6 180116791.2 234388800.9 206579837.5 188730112.2 162168058.9 183248362.2 205239977.7 205869190 187485458.8 149175015.8 198124046.1 134323853.3 146662507.6 177636991.3 181911763.5 173926893.2 192783497 151440196.3 214541155.2 253256480.8 167686086 224109870.9 183690404.1 188261926.3 208924034.9 168116097.2 189967017.3 188824785.7 181350752.9 160702981 168304157.6 215662085.9 157161217.6 166193248.9 187001934.3 143489939.6 173462593.7 174835766.9 96376243.5 131331470.5 202930623.2 167576918 189747684.9 157354977.6 168023854.4 211641362.2 212137877.6 222042603.3 181712183.1 189256256.4 205293071.8 178756048.3 176357358.7 206746693.3 164545746.2 163266486.8 191186320.5 158321448.4 183136641.6 212291460.2 162776829.2 177408032.2 145142030.1 204709070.3 207901694.9 174899755.1 188632044.2 198114641.2 200051449.1 187183459.9 244419562.5 211151329.9 157429150.3 203434560.8 191342070.7 167084617.2 203519053.7 200255116.4 185735245.3 214530815.4 195940131.1 224607261 176237541.1 202878670 165676447.6 177536156.7 182347929.5 152673887.4 157883438.8 154045943.8 173208680.6 196852891.4 217291435.1 175396970.2 167024573 150446807.7 249982207 134419622 198297773.6 217804056.1 190443100.7 231791398.2 220273934.3 185693388.5 149970215 197245866.6 202629317.4 203788886.9 153455043.7 196466273.2 160895472.3 137232813.9 175062454.5 191789179.6 202632504.9 194480239.6 182112574.4 171324099.5 166400107.9 168014361.1 186442949.1 191316106.2 183158089.7 193002478.8 141243558.1 219460013.6 224590730.8 152785111.8 196873978.9 176903412.5 195105258.8 211252871.5 187496729.3 203564263.2 135227371.9 183631904.4 178493033.3 134983147.3 109622900.4 194077128.7 173707962.1 173907709.9 159654901.7 236270995.4 190343237.4 221183998.8 198647665.3 197179530.8 232456253 226145015.3 189013011.1 200845668.3 200425468 163386616.9 189090147.7 177936610.2 171783263.1 188755670.3 183583355.2 158993891.3 141345800.7 188769414.6 203065009.1 169942597.8 200001222.4 145132529.8 205306108.4 201362820.7 166580525 215576396.1 187141357.5 163852727.1 188335708.2 184516770.9 196430822.8 186770485.5 203406537.5 210858343.1 164865917.7 155070032.9 169586720.5 127111378.9 186585830.6 160436938.8 216.9228_59.7 C19205 3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone M+H Unique NA 216.9228 59.7 3 216.9398_219.3 2054447.3 2790935.8 2662720.4 2314827 2464357.3 8588729.1 0 2224441.4 0 0 0 12447139.7 0 0 0 12339619.9 2399108.7 0 0 0 13213247.5 0 10202044.8 0 0 2829251.2 3046706.6 0 3966990.9 0 2899604.1 3819728.6 16212672.4 11682673.8 2537967.7 12941403.4 0 10591543.9 6308208.9 9911983 0 6979949.3 5359607.2 4209642.4 3153766 3982617.2 2924039.1 5259859.7 6363878.3 2855895.5 2426525.7 452568 0 0 3749876.6 9056092 5488141.1 3790962.1 9576840.8 3478332.2 6116682.9 7992624.2 6911077.7 2806291.4 6686240.3 4383706.9 10862633.5 3392089.1 2214393.4 4612625.2 5766133.4 3259352.9 2701912.4 2339589.7 0 0 4778392.5 2547955.2 4369377.9 5386793.5 3148116.4 2843193 4860085.9 3163257.6 8480136.4 3381203.6 5564655 5810367.6 6905569.9 16161682.6 9190937.8 9786845.4 12849354.7 11469466.1 8009417.8 5539479.3 7334355 1039046.6 0 0 166570 691139.9 627890.4 1671450.5 1880595.6 6123677.5 2135064.9 1798234.1 9145643.5 4917576 4827700 2949516.2 4621794.8 3720977.4 6555545.9 7181626.5 14942157.7 10511408.8 6880582.9 7725532.8 11256859.1 11768570.8 10776664.5 1809841.2 1857972 3362193.2 3959292.3 11168354.6 11337690.8 4818385.4 12761952.9 8876696 3717515.1 5286303.5 8642074.7 12943645.7 11713134.6 1740579 11905558 4383116.4 3408510 3951607.3 5113208.8 4070427.9 4307879.6 7492744.8 0 235839.4 0 8970080.5 1262638.3 5926330.8 10245775.9 8465508.6 4722956.1 14564138.2 10036445.6 9153913.5 7056320.3 7775396.6 8627834.5 8002704.2 11351284.7 10016580.4 23512739.5 5072928.4 1855318.7 4878210.1 12504313.1 9293048.4 9198171.5 4191502.1 1830307.2 6901494.2 3446839.6 8282599.3 4897220.5 4046427.3 7512813.6 3136316.2 7299233.5 3519938.8 5524313.3 5238431.6 4893213.6 4394675.6 2366316.6 4496661.4 2305928.9 6560699.3 4317367 1747817.8 1918634 1672270.6 11741021.8 6678041.5 2008283.5 2238218.7 1728082.1 0 1545592.6 2379485.9 6704126.9 16315000 4553918.1 4446126.6 7291191.6 4755900 3975735.2 5273735.6 3050135.1 7102398.6 4148070 4056151.7 3428455 6573536 3681077.7 1716252.8 4862089.9 4470648.9 6071047.3 6865604.4 2355134.1 634175.1 2650168.9 2911299.1 3461575 3703823.3 4743333.4 3455928.1 4443907.1 8413143.6 6655929.3 7352813.9 0 12697344.5 11461571 3387933.2 12954125.4 5756507.3 9022633.4 14356520.3 4745345.8 3491113.1 5382680 1316512.8 17559805.9 216.9398_219.3 - - - - - 216.9398 219.3 4 216.9487_118.2 3129052.8 6114765.1 3610497.7 0 4451265 6701172 5149774.9 0 6102966.4 2997113.5 3512013.1 3216089.4 3851331.9 4390327.8 4035554.4 4088811.9 5024443.1 3937471.3 2909781.6 2343076.9 4507673.5 5191034.5 6484581.2 3663135.9 5828856.3 4884751 2447073.9 2646534.7 4639191.9 7331075.1 4340768.1 7807859 4254001.2 3458245.6 7022418.5 4188542 3062557.7 2846121.1 2437948.9 3445631.8 3180643.4 4789349.8 4676293.2 3617132.9 3353787.7 2993772.3 1536011.8 3673599.3 0 0 0 7062502.1 0 0 3307274.8 5773098.1 2121191.4 2890208.9 7679534.3 3368286.5 5481087.5 5470860.4 4903176.7 4040276.8 5414470.2 4203798.1 5357422.3 4791919.1 6310826.1 3675717.3 4356060.3 4031787.4 2067362.3 3444407.1 0 0 3148004.8 3150387.5 2163109.1 3701193.3 2882933.1 2774236.5 3226054.3 2238938.8 6439822.9 3228071.9 2607837 4241911.5 3426696.9 5019200.1 4353842.3 3778437 3339422.5 6287282.6 6499618.1 3291023.1 2666924.6 4286040.5 0 0 0 5657452.6 0 4596344.7 3587170.9 1915565.7 2582928.5 0 6784484.7 5428243.3 3832564.6 3928073.3 2015687 3165266.5 5766288.2 2977088.9 1546789.5 4219342 3991886.9 2822347.8 5653823.7 4696616.2 5853853.7 3428578.7 5803171.7 3911587.6 6670308.3 4675626.4 4275969.3 3656411.1 5424997 3660650.7 4408837.6 4420739.9 4232154.7 4084389.5 3323267.6 0 3703928.1 2999335.7 4045900.9 2645196.2 3010519.8 2165480.6 4945908.5 5656542.4 0 0 0 7460875.1 6603564.1 4962690.1 5123868.6 3351355.5 4286010.4 6150485.5 3552399.7 3083501.8 3658920.6 5111943.5 4291217.1 4022374 6005439.1 3076085.8 6110727.8 5902370.4 4407169.6 4152275.1 3379008.1 6592432.4 2376097.5 3951306.7 3714491.3 5660557.3 3082400.6 4614077.9 2806095.9 0 3395939.6 5973034.6 0 2731634.5 2326399.6 3647329.7 1631722.7 3968576.4 3253483.9 3330143.8 3087949.5 4334840.7 2016686.4 1828506.5 0 3392659.5 5597072.9 3030353.5 6330301 4099108.8 0 0 0 4721524.3 3323724.2 7788153.6 0 4223018.5 8059002.4 4034188.4 0 7018331.6 4073120.4 5363098.4 4783911 2863913.5 0 5206173.2 0 4043192.5 3362151.7 0 3989629.1 0 3675493.1 0 3133827.8 2785392.2 5303760.8 2092704.5 0 4068501 3473885 2639208.9 3845413.2 4337008.5 0 3391863.9 3454879 3270850 3620949.9 4372845.1 2998353.9 6616782.9 2001383 0 0 3246301.3 3259852.1 216.9487_118.2 - - - - - 216.9487 118.2 4 216.9813_92.8 0 0 0 0 0 0 0 0 0 0 2053922.8 0 497154.3 894957.9 1385865.7 0 509751.7 0 0 617664 0 389681.9 0 240742.7 0 0 0 0 0 0 0 0 0 144320.4 0 0 78122.6 0 797809.4 784320 0 0 0 0 0 1958079.8 0 443155.5 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 513130 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393818.8 273331.4 252155.4 0 0 0 0 0 0 1019195 1814831.8 0 454717.9 489977.6 0 0 1625310.9 209581.1 688598.1 0 0 0 0 465133.8 0 286942.4 0 0 0 0 0 0 0 0 0 0 405297.9 0 270468.8 580623.2 445983.9 220134.3 589804.3 245654.7 605623.4 0 531209.4 0 637682.9 0 0 0 0 460878.5 0 0 0 0 0 0 0 321991.3 0 0 446675.5 0 0 0 0 480703.2 0 0 866330 2461492.8 0 734872.2 0 814142.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 995238.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2486969.2 363923.8 0 0 0 0 362405 0 335720.3 0 0 0 423215.8 0 0 501328.9 0 0 0 0 216.9813_92.8 C11020;C13034;C17382;C18301;C20685;C20687 24-DP;Dichlorprop;2-(24-Dichlorophenoxy)propionic acid;Bronopol;Ferrous lactate;46-Dichloro-3-methyl-cis-12-dihydroxycyclohexa-35-diene;(R)-(24-Dichlorophenoxy)propanoate;(R)-Dichlorprop;(S)-(24-Dichlorophenoxy)propanoate;(S)-Dichlorprop M+H-H2O;M+NH4;M+H-H2O;M+Na;M+H-H2O;M+H-H2O Multiple NA;NA;NA;NA;NA;NA 216.9813 92.8 4;4;4;4;4;4 216.9867_92.2 0 0 424342.6 300421.3 0 535574.7 0 0 0 265045.7 591670.4 0 0 0 0 573698.1 827550.7 405843.7 0 0 0 780559.7 0 0 538853.7 257178.2 0 0 0 0 0 0 260865.6 0 0 0 553302.1 519576.3 408602.5 1044558.8 0 1086284.6 0 967477.8 0 0 0 456316.7 0 0 0 0 0 0 0 0 0 0 0 863981.4 834685 0 0 0 0 0 0 0 0 990402.1 0 0 0 0 0 0 0 0 0 0 1148216.8 0 0 319802.1 0 0 383583.5 0 347570.3 0 418614 511268 0 667385.8 556566.1 570644.7 0 0 0 0 0 0 0 0 0 0 0 0 753261.7 0 338628.3 0 451919.9 0 538018.8 0 0 438796.6 0 505185.3 0 0 0 278187.9 0 0 0 426372 343979.7 0 0 548814.9 0 0 0 533440.2 528967.3 0 0 1459731 0 573347.3 509212 500015.7 0 0 0 0 0 0 0 0 0 444316.4 597378.2 0 499760.2 524420.4 418812.9 435729.8 0 577712.2 568998.7 0 448862.4 566810.1 530806.9 0 0 0 0 500752.7 0 0 367287.8 0 0 1747816.1 503660.9 829261.5 0 0 405193 0 0 0 0 468150.9 0 0 495340.4 0 0 0 567085.3 459532.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 617164.8 1053489.1 0 0 0 0 0 0 0 0 0 0 0 0 0 509405.5 377960.4 351662.6 545118.4 747002.7 353466.3 545250.4 413067.4 0 699909.5 379893 731977.6 663056.2 535950 0 0 718274.1 0 330205.5 249756.1 0 216.9867_92.2 C00093;C00623;C02979;C03189;C12836 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;2-Chloro-3-oxoadipate M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+Na Multiple InChIKey=AWUCVROLDVIAJX-GSVOUGTGSA-N;NA;InChIKey=DHCLVCXQIBBOPH-UHFFFAOYSA-N;NA;NA 216.9867 92.2 4;4;4;4;4 216.9953_282.7 1377350.8 1706110.6 2246544.4 2089593.1 1682561.6 715899.9 1411174.6 1507204.4 2038330.5 1075470.5 1891313.9 1702022.2 1291676.4 1735890.8 1465689.9 1721730.6 1720867.7 1133737.1 1739133.9 1575648 1209606.3 788140.1 676366.8 1108806.6 1601826.4 897597.7 2016909.9 1351155.9 912963.7 1490507.3 1576694.1 735221.1 731881.9 1410133.3 0 1586147.9 938495.4 1123847.9 1336130.5 863383.8 1019097.2 1247365.3 946472.8 1595229.3 1659805.5 512727.5 382541.3 1278915.3 1552510.8 877016.8 1448667.7 402047.4 1012946 748464.9 1093098.1 0 1394987.5 1667189.3 1315016.6 930520 1234365.1 1618007.4 1174108.9 1791472.9 1587924.7 1191919.3 638638 1732319.1 1685496 1296698 1753463.8 1601461.9 1845210.8 577296.7 1152564.8 951361.4 1253458.3 1566732.5 1582511.5 0 611754.9 1670246 769933.7 1767515.7 1383382.5 900503.8 1194020.5 825331.3 981297.3 2273197.3 973487.9 1103228.4 1123659.1 988759.6 1692359.3 2094329.5 1507064.8 1031684.4 729097.6 872201.9 1105699 1472941.1 722686.2 1360635 1445081 1771379.9 1454588.5 1395432.2 1021299.9 912562.7 1376046.3 1435650.9 1424495.7 1586339.9 884115.2 2072390 1152457.8 898654.5 652672.7 1211977.6 1499368.7 1294160.6 1755855.8 1617366.8 1188525.9 761652.1 1415229.9 1452040.2 1468496.8 2095614 712873.8 445067.5 1662973.8 1230908.6 439170 1348311 869969.1 2129345.5 1857611.1 1287875.1 2121036.2 790762.4 658034.3 1104523 1289569.6 706475.6 1450915.2 1260110.2 1585419.5 228478.7 1883548.7 1424216.5 2087100.2 1332456 1237851.8 930849.6 749924.6 365865.4 1462672.5 1920120.4 800823.9 885830.4 786960.7 0 1524488.7 1400912.8 1506982.9 1673910.2 1129930.3 1153406.7 1701377.1 1031394.6 0 1611235.9 1000815 1878287 1642513.2 714973.3 1230500.9 1744742.7 1628534.1 1739160.7 703705.6 1636101.4 1600976.3 1235138.5 1550364.6 1381271.4 1539598.1 1521355.6 1637301.1 1011316.3 1419795.4 1629550.9 537659.1 1112303.3 1150318.7 0 955362.4 1004697.4 1480284.7 1508787.7 820293.2 1324360.7 0 1788883.9 1783833.3 822660.2 0 1518753.6 1707555.6 1347959.9 1607237 1919432.2 1054392.4 0 1230687.9 820106.6 758722.6 1716993.2 422313.2 1570144.9 865228 1377329 1907784.6 1300173.3 1160941.9 1096486.7 1776795.4 1254797.4 1406731.9 1477615.6 1657793.4 1198468.6 1792989.7 1347620.5 0 1421394.7 1912283.4 696013.1 1533756.3 903765.6 1250141.6 0 1114572.6 1340924.9 1116339 216.9953_282.7 C15250 3-(34-Dichlorophenyl)-1-hydroxy-1-methylurea;Hydroxylinuron M+H-H2O Unique NA 216.9953 282.7 4 217.0071_110.5 0 0 0 0 0 0 0 0 0 311058.2 0 727432.9 476884.4 872717.9 0 0 870997.9 0 459185.5 0 0 169818.1 205226.9 0 185730.5 0 0 0 0 0 0 139715.5 310398.1 0 0 0 0 0 292268.3 392454.1 0 739861.5 0 0 165662.4 192538.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220780.3 278500.2 0 505489.1 398337.9 0 974691 0 0 0 0 0 0 0 0 365086.9 0 0 138506.5 0 1017304.7 166730.8 0 518504.3 245162.5 0 0 0 0 430509.5 192586.5 0 0 0 0 0 0 0 0 0 0 0 0 0 64596.8 0 929949 177888.5 126328.4 0 0 595849.9 0 518477.6 248236.6 288178.2 162166.9 395302.4 0 0 331911.7 0 163889.5 301505.2 325629.5 219170.6 275461.3 296528 351125.6 239920.8 307939.3 360335 658533.2 251548.1 325768.5 436251.8 436065.8 0 429860.4 373462.3 332759.4 0 0 0 0 0 0 0 0 0 0 103658.9 158269.8 85774.6 222872.5 385631.8 290523.1 291102.4 0 264989.4 335207.3 144804.2 531477.2 147270.6 246607.9 358546.5 224960.7 377113.1 0 0 0 794038.8 700776.3 100360.7 614172.2 0 262939.1 279884.2 510172.1 491703.3 440569.9 333837.8 652296.7 429984.8 604665.7 322245.5 442624.2 584357.1 424609.4 275784.8 499129.9 0 0 0 0 0 0 0 0 104598.4 348871.2 590396.9 219000.4 621509.6 243984.3 256715.1 348790.4 506209.4 92968.4 219538.6 226425.8 0 0 290022.5 160423.5 944679 1186404.7 0 0 0 0 0 564669.8 0 0 185699.8 425727.5 169292.1 254953.8 583507.6 270961.3 321624.9 435449.2 303632.6 279320.4 327258.1 374002.1 336371.9 0 0 0 0 217.0071_110.5 C18981 Salithion;Dioxabenzofos M+H Unique NA 217.0071 110.5 3 217.0171_92.5 5622203.1 3841862.3 3609308.4 3524360.2 2879173 3892984.5 5681104.2 2992156.2 8163659.6 5613897.7 2672507.2 5333400.5 2655433.2 4904410.2 2035702.4 3541333 2992787.4 3417274 4240214.8 5238162.8 7329082.8 6112310.5 4110704.9 2318515.4 5274432.8 3435605.8 3394736.1 3817370 5960958.3 2246007.6 3779279 3105732.1 7500953.9 6162792.4 6174734 4046647.5 3270311 5390236.5 8971432 2936930.2 5189857.9 3604384.5 2155173.2 4496431.6 5538497.3 4120629.7 4881641.4 4340765.4 3650485.4 3731021.4 4230559.5 3463897.3 2743609.2 2955074.5 3682313.3 3933599.2 4549468.3 5004504.1 2867943.2 3829929.5 5793276.8 2691924.3 3794113.5 3043741.7 5638746.7 3391721.3 7082633.6 4505035.6 3233800.9 6975531.4 3556865.9 4567440.8 3710766.1 5632053.9 2850486 2866093.5 4218114.5 4082408.9 7335757.9 5577371.7 7428857.2 6569348.1 7470195.2 1887299.5 3182907.9 7062231.9 3544842.1 5320722.8 4422751.7 4359269.7 6553704.6 5773328.5 5247468.4 4541856 1956369.8 6812691.3 4205000.3 2939271.8 2812650 3676714.9 3933678.3 3082035.7 2835884.5 5699791.8 7576936.4 5209230.5 4273414.5 5895578.4 4805720.9 6124569.5 6341429.7 3934252.3 5215122.9 5740172.7 3784381.7 6604490.1 4361877.1 2369351.7 4664325.9 4348783.5 3558745.5 2952880.6 4459855.3 3309849.8 4388571.5 5204314.1 8966972.8 4147965.3 1674108.6 4365227.7 3529936.1 5220478.3 4717996.3 4297616.7 3758503.1 4533545.5 2955211.5 337227.5 3339356.6 4118209.7 7576425.6 6697455.1 4074145.6 3301186.6 4719298.7 6358946.3 3239605.2 3426733 3894851.9 3681235.6 3436632.2 1683398.2 2744052.8 3403803.1 3178780.8 3665127.1 4699306.5 4248080.6 7246686.2 6170849.2 4425904.9 4980170.3 2241492.9 3206789.1 4109662.6 9338823.4 4443885 3156693.7 4678728.3 3929665.5 3230275.9 6135406.6 4299148.8 3398676.2 2772899.5 3274144.3 3136036.1 6755729.6 5079684.5 7456379 3995134 3933606.9 3312061.4 4146237.3 3995356.8 2830428.4 5639508.8 4680988.6 4559389.5 5479500.2 4742915.2 2519085.4 4849642.8 4390269.2 6793046.8 5859366 8075911.7 3406116.8 4347698.5 3777062.3 3530237.5 2985470.8 4019927.6 3463491.4 5483243.6 3769751.5 5567043.9 2760043.6 4821893 4920237.1 6936044.8 7503582 6011379.3 4259461.6 2965093.3 8890480.7 5162125.2 4833504.7 5378791.9 6616270.4 4797871 6418301 3556475.9 3005263.5 2186617.4 3332287.3 4362948.2 2286635 2349829.2 5524413.8 6207947 6516175.5 5000391.6 3313020.3 2726339.4 7222606.4 3905264.9 3127762.1 4388442.9 4339637.5 5777058.7 6885626 2993375.9 3420898.3 2864098.5 3695383.2 5114624.5 217.0171_92.5 C16757;C16758;C19349 (Z)-Ajoene;(E)-Ajoene;14-Bis(chloromethoxymethyl)benzene M+H-H2O;M+H-H2O;M+H-H2O Multiple InChIKey=IXELFRRANAOWSF-ALCCZGGFNA-N;NA;NA 217.0171 92.5 4;4;4 217.0702_101.1 8235776.3 3580409.3 3567711.2 3217883 6820589.1 3456381.2 4491263.5 3112386.9 3284625.6 3219358 3133533.2 3259500.6 4053281.2 3425413.4 3108626.6 2621124.3 3151324.9 3098512.3 2480584.2 3240768.9 3148227.3 3438731.9 3298942.2 3511200.1 3284543.9 3027024.5 2719351.2 3692285 3903102.4 3220246.9 3290471.2 3281192.1 2514143.4 2997164.6 3049560.2 2642832.4 2720159.6 3092525.8 2820270.7 2841420.3 3362613.3 2380433.9 2873444.4 5700896.4 5166110.5 5435087.3 4839323.7 5618231.5 2145055.9 2647145.7 6006180.8 4293749.6 1842318.3 2210026.3 3918086.1 4188141.4 4226413.2 4407752.9 4487027.8 4383747.3 4491963.3 3908457.1 5193131.8 4069918.5 4897674 5099735.2 4076019.1 4547470.9 5844082 5468510.2 2922578 3369155.4 4310469.7 4984868.4 1601485.9 1876176.2 3834054.5 5162503.5 3847427.8 4890774.4 4728928.7 6316473.7 6120329.6 3597050 3887529 4155799.1 3479444.7 3812060 3873426.6 2645512.3 2443176.9 3262504.8 3004575.4 2596939 3748271 3762284.1 4107929.9 1623369.2 1619473.6 2280626.5 3079952.6 2237725.7 1354219.3 2169590.6 5386503.2 4216885.7 4990345.9 4603384.9 4058553.4 5188868.3 5260040.6 5205349.1 4893380.6 4869133.5 4700829.4 4349397 2899578.1 2612497.1 2767006.8 3256764.9 2673827 2891032.2 2812933.7 2317864 3048235.7 3609980.5 2879932.5 3757730.9 2802275.2 3907247.9 3129671.5 3234444.2 4064430.4 4289078.6 4058557.3 1375160.6 2107109.7 0 2152813.7 6038996.8 3444259.5 2500395.3 4022172.8 3179941.1 3833436.4 4115073.6 3467847.8 2592041.2 2822225.2 3195372.6 1918214.4 955423.4 1912233.9 2264154.2 3657781.4 1035344.6 3166031.5 3606590.5 4112771.1 4549013.1 4009537.7 5104423.7 3654780.1 3372807.9 2266516.1 4230190.9 4093784.6 4257052.2 1992942.2 4217430.8 4275412.1 3602170.3 3498842.7 2261925 1429289.1 3644095.9 5198189.3 4021723.7 3266010.9 5674069.9 4491291 4523799 3003179.2 4403666.4 4183869.2 4176187 4382272.5 3693519.2 6332580.6 4795974.8 4816313.7 4965481.2 4928825.7 3396319.9 2752118.9 3176352.9 2681499 2450597.7 3417536.8 3869458.8 2265647.7 1957953.3 4504580.6 2041136.6 4727579.7 4279613.3 3952350.5 4366620.4 4176431.4 4741781.1 5087113.3 4005984.5 4238729.2 5223442.5 4920855.4 4615864.7 4703142.7 4189077 4274170.5 4045612.4 5220477.4 4845873.9 1891314.2 1445771.8 5899428.9 4893892.2 3569102.2 4343863.6 3878659.6 4740369.7 3533210.8 3828721.1 2998454.8 3799156.9 0 3981815.9 2736976.1 3603821.3 2654031 3654935.3 3041882.9 1872056.1 3167761.3 1573178.6 1536802.8 2598203.9 2422016.9 217.0702_101.1 C20582 cis-(Homo)3-aconitate M+H Unique NA 217.0702 101.1 3 217.1046_240.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1313959.4 0 0 0 0 0 0 0 0 0 0 0 0 2470354.6 0 0 0 0 0 1763495.8 0 0 0 3533951.7 0 2735860 0 0 0 1833872.1 0 0 0 4285946.9 0 0 0 0 0 0 2514794.2 0 4297148.3 338907.8 2156473.4 0 0 0 644219.3 0 2451262.8 2735312.6 0 357554 2587727 2802362.7 0 1307169.7 3442146.9 0 4223786.4 1511866.6 2100825.1 0 2490065.2 4924941 0 847428.6 127853.4 0 4005257.3 0 194199.7 5167452.5 0 2275593.6 2119685.7 0 827484.5 2443365.1 1911397.4 4717498.1 0 0 1697859.5 0 0 0 0 0 3563129.5 1430555.3 1536346.6 0 3195099.7 1652518.8 0 4944136.1 691802.3 702632.3 0 3217744.9 1662009.4 2521432.3 2544122 1884337.5 2068398.2 2009510.3 6904166 2975168.2 2262395.8 7505641.7 1920687.7 1220957.1 3165482.3 0 1107858.3 342281.6 912864.3 3986910.6 356786.2 0 326205.9 976866.5 597993.3 1099199 587282.5 2281719.3 2426028.6 3541376 608710.7 210100.2 2679025.3 0 217.1046_240.7 C02008;C02131;C04446;C05135;C09438;C13780;C16399;C18497 Aspulvinone H;Acetylagmatine;3-(34-Dihydroxypyridin-1-yl)-L-alanine;4-(beta-Acetylaminoethyl)imidazole;N-Acetylhistamine;Fagaronine;Linopirdine;24-Diamino-6-hydroxylaminotoluene;Cafenstrole M+2H;M+2Na-H;M+NH4;M+ACN+Na;M+2ACN+2H;M+ACN+2H;M+ACN+Na;M+2ACN+2H Multiple InChIKey=VBTAKMZSMFMLGT-UHFFFAOYSA-N;NA;NA;InChIKey=XJWPISBUKWZALE-UHFFFAOYSA-N;NA;NA;NA;NA 217.1046 240.7 4;4;4;4;4;4;4;4 217.1048_33.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 915000.8 0 0 0 0 0 0 0 0 0 0 0 0 3088604.3 0 0 0 0 0 572727.2 0 0 0 676831.8 0 612126.4 0 0 0 1558078.8 0 0 0 780307.4 0 0 0 0 0 0 410418.7 0 561037.3 282786.1 816266.8 0 0 0 278235.8 554729.8 768140 625789.3 0 471763.5 468718.5 612547 452916.1 634762.4 784895 616684.3 1288660.6 419773.7 393016.9 0 653235.7 227712.6 0 1038945.3 427040.6 0 663388 0 1416864.3 702855.9 0 250814.9 583506.3 0 348358.5 647394.7 251036.6 509963.7 0 0 827922.4 3220240.6 0 0 0 0 0 234775.4 686044.5 447093.7 1187854.3 540778.3 0 934397.2 5950.8 187075.4 0 260807.7 765938.9 513332 424920 2008608.3 134768.1 642637.9 868505.3 1332727.9 821527.9 933416.6 244611.6 472874.4 876292.6 885924.6 222128.5 620415.4 461450.5 2206439.1 984888.8 0 490856.2 232334.7 581943.1 1331060.6 445060.4 602583.8 365505.2 741438.3 889897 332754.6 4141931.1 792662.7 217.1048_33.2 C02008;C02131;C04446;C05135;C09438;C13780;C16399;C18497 Aspulvinone H;Acetylagmatine;3-(34-Dihydroxypyridin-1-yl)-L-alanine;4-(beta-Acetylaminoethyl)imidazole;N-Acetylhistamine;Fagaronine;Linopirdine;24-Diamino-6-hydroxylaminotoluene;Cafenstrole M+2H;M+2Na-H;M+NH4;M+ACN+Na;M+2ACN+2H;M+ACN+2H;M+ACN+Na;M+2ACN+2H Multiple InChIKey=VBTAKMZSMFMLGT-UHFFFAOYSA-N;NA;NA;InChIKey=XJWPISBUKWZALE-UHFFFAOYSA-N;NA;NA;NA;NA 217.1048 33.2 4;4;4;4;4;4;4;4 217.1071_216.3 35221801.7 41744270.3 26754789.1 2473054.3 63010504.5 92241473.2 3206440.7 7087495.5 58048162.7 48403453.5 18501175.4 17013636.1 31322993.9 85376123 16386366.7 66015476.8 68476088.1 77278030.1 2749896.3 26014411.9 40437304.5 3120514.2 55674906.4 4536527.3 62875215.9 2524133.8 23902131.2 7805719.4 12365292.5 45889451.9 30211697.6 10529136.2 40548122.6 5398877.8 64282698.4 25714003 2263786.8 34144649.8 12413103.1 13535835.4 21793092.2 83735873.3 15129479.2 64634593.1 16631382.2 13076774.5 3014359.9 4114230.9 4282544 32798972.8 16097543.3 91739641.8 66431765.7 77603391.4 13397754.1 47584392 24508802 10261126.2 61487244.5 51654285 15158719.3 44497420.5 25837697.2 0 76236745.9 7815952 38655536.3 47988783.4 59883043.7 0 0 9751611.5 36844560.3 24382833.5 16414718.8 0 59770173.1 45410619.2 48490074.8 44340330.2 12034130.2 3310768.8 20277934.9 25777025.7 10999282.4 12655956.7 10291554.4 29327869.8 0 78746966.4 30780637 0 8826660.5 57629514.2 0 24322901.2 12524593.8 17300575.6 5657544.5 15927158.9 4583067.5 6889710.6 2940249.4 11015661.4 7656662.2 32380543.2 17686264.3 24445449 145297237.1 49197000.9 48490255.1 13954098.5 12793953.3 12861013.1 85397950.2 17065450.4 37751022.2 20503970.9 21476965.4 29866364.4 50074857 13096767.2 30942588.7 16357156.6 18771241 13453819.5 13544170 2667058.1 14307540.1 3748285.2 44953135.7 11331473.2 27317183.8 13658304.3 7824031.3 49677012.6 14279816.5 30063978.5 23351942.3 40968274.6 11618761.7 39220641.1 15196477.3 4067797.5 35940337.6 45293755.5 2075039.4 30356862 31096835 55883934.2 200929.7 38545778.5 6111466.9 29470560.9 81159125.9 61630279 32684993.7 4176037 41433683.9 66572990.9 324965.3 199803.3 26111451.9 11627250.8 70851871.5 34270135.6 59957459 15285722.5 29464374.5 51807635.7 7622313.5 33340511.6 12614242 79369877.4 5262308.4 7051767.8 16721080.8 18469812.6 21218688.9 34096753 15601693 23186783.3 27553103.2 10428872.2 20816985.5 0 16687593.6 9395278.2 39675152.1 0 45055511.7 7945541.8 17156197.3 31900798.5 22931217.2 43007744.5 5225170.3 10959653.9 11646392.4 22583298.6 3918519.2 29517268.2 52167324.2 42472103.6 10658542 28419326.6 32770633.8 12094763 18695208.3 23729452.3 11114860.6 60712881.6 109536916.7 7632859.8 23789693.9 48625716.4 38675039.1 28894391.6 3230728 32809745.2 34657925.9 25159992.7 21973576.4 5485012 8443744.8 7773293.7 46567682 18922502.5 22868664.3 31360572.6 10779594 28429665.1 8888714.5 22132080.6 14158553.3 2690862.8 46625450.2 20524817.2 26961213.1 67548332 1582847 65931177.6 13070470.5 11333187.6 2170514.7 16658338.2 24355345.9 217.1071_216.3 C04446;C05135;C16399 3-(34-Dihydroxypyridin-1-yl)-L-alanine;4-(beta-Acetylaminoethyl)imidazole;N-Acetylhistamine;24-Diamino-6-hydroxylaminotoluene M+NH4;M+ACN+Na;M+ACN+Na Multiple NA;InChIKey=XJWPISBUKWZALE-UHFFFAOYSA-N;NA 217.1071 216.3 4;4;4 217.1588_105.8 1087127.9 1462120.6 1068930.3 957926.8 2075877.7 1848091.2 1209688.6 810633.8 1842674.2 1283324.7 1077766 1106339.1 1253686.9 950903.6 892150.4 1339650.8 958910.6 1477638.2 917851.7 824258.9 987399.1 560999.4 736318.6 1405220.2 956168 1157250.8 888412.7 1040457.1 1039040.2 1038878.2 988992.5 917256 1721254.9 1168093.5 1927369.4 1355637 1683318.9 1849590.8 1367649.3 2139707.8 2346621.8 1262740.8 1984603.2 1319807 671696.8 880740.1 1201386.9 715381.6 929019 723834.2 736144.4 548172 1497546.5 703814.1 1606090.4 916828.9 1059760.3 1095494.6 880450.2 1195141.4 665808 1268737.1 623221.3 664870.5 1251749.4 766852.2 953420.7 884016.9 933917.6 1457827.3 965383 1957573.8 1278499.4 1168592.7 2691562.8 1461584.9 2011159.7 825002 944547.4 1195039.4 1631350.1 883703.2 1110491.4 1040224.2 831284.8 1153261 1271243.4 1048181.1 945379.6 1752327.7 1626390.7 1769587 1630977.5 862652.9 1478377.7 1512398.9 1185500.3 1587177.1 816886.2 1336949.8 1844139.7 1609802.5 1582330.9 1487798.1 1540562.6 857904.8 1102445 1041975.8 1736346.2 1098206.9 1220345.7 1057831.4 716461.1 1129985.2 1829874.1 703310.8 1009191.5 412633.3 1310239.9 1441380.1 948076.9 1056142.1 1173526 419060.2 652310.9 1309862.6 1086006.3 1036702.5 1860266.6 296477.1 1214276.4 1294519.5 1401435.1 1681146 1308896 1765708.9 535151.4 860312.4 1172925.2 1513073.7 1837987.6 1543732.7 1541675.2 691264.4 924723.2 1206303.6 1069329.9 1853072.4 1242869.9 841113.6 789054.4 618828.3 1112501.1 651241.5 812365.7 1522020.9 1034704.4 1257125 816658 914631.2 913652.8 1064116.2 1137605 1269931.3 1458300.2 1052041.1 749187.6 633269 825831.6 1534749.8 854712.7 1676774.6 1367633.3 1000086.9 865417.8 1769503.9 1815457.1 1469251.9 1339131.7 930376.8 1910094.7 1283288.7 1914404.8 1818238.3 2350206.3 1836135.5 948215.8 1843278.3 1477073.6 1934124 1088313.2 784010.6 1116471.7 1245445.9 1629680.8 1237214 1178880.1 482964.4 979074.5 641625.7 1400224 1244615 943357.4 1245667.4 840627.2 723718.6 969891.3 1258777.3 1372396.8 1513205.5 1664914.5 1438710.2 1459001.9 1407359.4 1496511 1134808.1 673937.8 704097.7 891686.7 1412101 1826202.6 1769038.8 1339599.2 264198.4 1655659.2 1060906.7 1310136.3 521785.7 327473 1324670.2 764712.3 1225245.5 735847.3 1411014.5 700791.9 1629262.1 1505648.7 1243552.2 1123608.8 1326151.5 1300004.8 1185644.3 1654938.9 1345054.1 1383253.3 2167501.6 2197568.3 217.1588_105.8 C16919;C16959 Atractylone;Atractylol;Atractyloxide;Furanodiene M+H;M+H Multiple NA;InChIKey=VMDXHYHOJPKFEK-IAVOFVOCSA-N 217.1588 105.8 3;3 217.1588_205.3 1087919.6 1037897.2 2525239.7 1957886.1 1781695.2 858854.6 1731582.3 1203399.1 914285.8 1001490.5 1390629.7 1115870.4 1364588.2 1757936.5 1903371.4 1147722.9 984366.9 1037157.3 2180404.6 2141501.8 949059.7 938953.3 690816.1 1295136.4 1428789.8 1408409.5 1507250.7 885708 1679535.1 1405626.9 1139403.8 901249.2 1125195.8 1450518.8 974132.4 2217367.5 278878.3 1751976.8 1074910.6 2001792 2163237 2232394.8 2299224.7 1839825.7 1176555.1 1927708.5 1350112.4 1085436 1108097 1432212.6 958301.2 1509923 2430248.5 934620 1676302.8 2088398 1586608.9 1682853.8 1214219 1662984.6 1848853.4 1068658.3 423547.7 1699147.9 1134598.8 1202182.5 1581743.5 1409484.6 871879.1 993510.8 1888839.8 1569658.3 1598362.9 678554.3 2443660.6 2691367 1897076.1 1080100.8 1408598.9 1690453.6 857208.5 1062169.1 1498853 762665.8 1418664.3 851354.6 1567680.1 772551.9 1260673.2 1598457.1 1381285.3 1476062 1718250.2 1317931.9 519770.4 940620.9 1333042.1 2191257.5 1007726.9 1957678.1 1810747.7 1453559.3 2788866.8 1474578.6 1207106.2 525449.1 1877126.7 2273984 928101.3 1700290.5 1187646.8 950732.6 1103460.7 1843413.3 1528370.3 1436389.3 1655868 1879901.5 501343.7 1112907.3 1174303.9 1023124.9 1482133.6 1763812.3 1886728.1 1506842.9 1644044.8 974522.2 2056964.4 780047.4 1277144 1755186.5 889573.9 1028833.9 1004507 1348185.2 1379055.1 1227321.2 1176564.6 1206880.4 1055474.1 777362.6 906140.4 1087373.7 1088292.2 1551154.3 2329395.2 2078438.3 1116597.4 605100.7 2250307.2 1931746.7 649889.3 1571389.4 1266257.2 1274661.7 1694034.3 1133419.6 1610620.2 1186765.8 1380117 1216389.4 1931549.1 1249952.8 1010384.3 1280610.9 675266.4 922148.3 1746609.5 731791.8 1320472.7 1739537.3 1775419.2 1769038.1 1999986.6 1189736.4 1537019.4 346128.6 1223928.3 1856575.7 1602335.3 1838032.1 1130706 791595.8 2446480.3 1497246.1 2071447.8 1557991.8 1240992.3 1676991.5 1293531.9 1959566.5 674156.3 1790527.4 551779.8 2118284.2 1572201.4 1902691 1101223.3 1954959.2 1448651 1117758.6 723799 918838.1 1203817.1 1611835.8 720469.6 1376540.3 1468308.6 1197109.3 1452773.7 1069600.2 2375648.4 1596762.5 1190814.8 1168558.5 739657.9 1225802.5 1756948.5 2469649.5 1599718 1377821.8 2491353.7 2831334.5 1514410.6 525023.8 1804507.2 790931 1099744.8 1810543.2 888038.3 1179850.6 1620605.5 1525021.9 1362761.1 2040329.1 1069025.1 1732097.8 1529816.1 1348838.3 721196.5 1584693.6 1391041.1 961044.5 1100762.6 1203799.9 1710633.9 217.1588_205.3 C16919;C16959 Atractylone;Atractylol;Atractyloxide;Furanodiene M+H;M+H Multiple NA;InChIKey=VMDXHYHOJPKFEK-IAVOFVOCSA-N 217.1588 205.3 3;3 217.1589_17.4 503980.6 582710 587931.7 612147.6 563486.5 571650.4 575474.8 545893.2 809900 580636.3 6744084.1 589405 589278.4 646723.6 558322.7 789475.7 553723.1 1119196.3 4419421.9 589729.2 444325.1 561564.7 509711.4 2641061.5 638770.5 474197.4 474327.2 2501916.1 460458.2 9187817 754729.9 1827566.8 4217027.4 577697.9 708124.4 2872069 2876146.9 634269.7 611278.7 616485.2 841140.5 755611.8 796598.3 1184125 661822.4 599519.5 810849.2 570287 503341.1 540902.9 625892.8 818159.9 418940.8 559929.6 1135563.5 1695530.8 1052790.8 965583.9 480975.5 633514.9 1902166.6 1873529.7 629193.8 861561.2 1025660.9 950509.5 943996.4 810717.9 1109216.8 974469.1 4051163.7 859583.1 1324019 1044463.2 729359.4 793811 1208236.5 907374 1274800.6 949739.5 574591.8 1288879.2 410713.9 645710.6 430310.7 1200711.9 961917.1 656478 949234.6 1702964.9 845684.7 6193174.3 1339407.2 900949 634094.6 917035.6 410169.7 706556.8 360841.1 653980.8 814225.8 393013.5 516221.6 666149.2 610010.2 351219.9 1031665.7 567911.9 926443.6 576839.9 701997 493614.3 537940 1033594 6047078.6 554776.3 5191562.8 4865261.6 581159.9 675048.7 1111961.7 7547439.2 825587.6 501458.5 431066.7 542320.1 596301.1 581870.9 2970349.4 683675 558964.1 486415.2 1080854.1 237911.7 473174.3 846370.7 397024.7 864324.2 920341.5 638626 581134.9 433961.6 554075 363637.1 609907.5 973962.8 398403.2 385931.2 465147.8 541915.6 344600.5 264829.8 684672.1 3324726.1 423216.4 590506.4 833122.5 694920.2 439826 360483.4 499151 501646.8 2130252.5 489046.8 6457516.5 231677.4 381417 246279.9 5175986 549821.3 350340.8 619007.9 393792.4 498244.5 451094.9 7674552.6 4467499.9 421437.1 1585863.7 491980.5 3543556.6 640551.4 576966.4 630005.4 649302.9 677518.4 304214.8 1255772.8 556542.9 425241.1 729158.3 870711.1 654528.3 445148.2 1475490.1 662194.3 343782.8 350975.6 478421.8 466985.8 400513.5 524762.8 656661.3 475928.5 481208.8 645286.5 1559906.5 728283.3 508457.9 2101928.7 883857.5 756965.6 1421522.2 799925.5 1323192.1 804351.9 692054.2 1072223.6 748349.7 478279.7 346867.7 924788.1 740815.8 585240.6 1523253.6 606371.8 9455472.7 662319.5 531811.1 1160811.2 540870.6 1904740.9 221808.1 628292.8 869819.6 760839 681386.5 714249.8 6373115.3 794669.1 768855.1 773491.5 744524.6 580123.5 737962.3 1223469.5 925501.8 217.1589_17.4 C16919;C16959 Atractylone;Atractylol;Atractyloxide;Furanodiene M+H;M+H Multiple NA;InChIKey=VMDXHYHOJPKFEK-IAVOFVOCSA-N 217.1589 17.4 3;3 217.1912_108.5 2453067.5 676309.9 428570.5 412651 651385.3 348843.4 551717.7 510020.7 588356.8 536603.2 440549.6 570824.2 699438.4 350541.7 546319.8 295852.5 463325 117185.9 255063.4 230470.1 339315.9 769677.9 85079.5 53544.1 88189.6 944529.2 655326.2 129583.2 142216 0 125612.2 17469.1 179274.3 324659 52043.7 524960.6 308224.1 47924.9 68772.9 62582.7 429051.5 249110.6 0 108483.7 197076.8 135751.5 228545.1 188673.3 451519.5 277119.6 48138.9 0 0 269500.6 477900.2 267358.4 359636.4 519205.5 108002.3 268420.9 208443 202726.7 179180.7 367113.9 476426.7 477744.6 0 405450.4 365503.2 173555.7 1153869.4 107560.1 134400.7 544245.3 982804.3 0 22224.4 107336.2 63653 107705.9 427715.4 505992.3 310269.1 1246800.8 494717.8 1116345.8 87126.4 263088.6 404272.4 1372018.2 216225.7 1079428.2 413295.4 150299.7 115309.5 82878.5 0 214406.8 0 0 0 85882.3 77575.9 270276.2 371122.5 217882.9 889051.4 738950.3 295994.9 187717.4 785584.1 535340.6 146501.5 1076149.3 130421.1 720976.4 0 168224.5 121204.7 70398.5 426913.5 70816.2 305633.4 324019.1 326556 95699.9 220481.4 389351.1 71819.7 138037.3 105700.5 73161.2 302054.4 0 80501 0 75529.7 0 182456.9 532557.8 1127011.7 69300.6 0 636771.7 0 76128.9 428476.7 271009.6 2253597.3 959897.8 66330.4 400635.2 65525.7 0 152311.4 0 0 0 80955.5 214993.3 0 102996.8 918299 64597.2 173051.7 131127.6 68170.5 0 0 223893.2 0 1587199.7 394298 0 289143.9 262818 0 0 0 519387.6 68517.6 0 66479 0 781452.7 0 70593.2 1398823.1 0 67394.1 111540.4 0 66537.1 0 70524.3 509524.6 84433.5 835511.5 73318.8 0 0 646273.2 0 0 97045.7 0 0 0 94919.1 0 197225.4 0 0 0 0 97035.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98753 92740.2 0 0 0 0 0 96519.8 0 98339.8 0 91930.8 240462 1457735.2 217.1912_108.5 C10818 Solacapine M+2H Unique NA 217.1912 108.5 4 217.4861_79.2 712405.8 790135.6 318525.5 0 0 0 3077503.7 0 1360187.2 4791561.1 317437.3 0 707795.8 1787511.5 944896.7 2873883.1 2938475.1 0 0 0 2051336.3 9222198.3 2607064.3 4460543.8 7371923.9 1282662.2 2379367.8 1931504.5 0 2513284.3 0 0 835422.2 2505943 0 0 1419210.4 7896093.7 2543411.6 10242172.6 1157931.4 9085559.7 3299924.7 3791002 0 0 0 0 3331945.8 576236.7 786440.3 0 0 0 0 0 0 0 0 0 0 0 0 1224882.4 0 0 0 262424.8 0 0 8294450.4 2229525.9 2412643.2 0 0 0 0 5283846.2 0 0 705261.9 4723668.5 0 0 0 0 778265.1 7941980.6 8040209.9 2453996.8 0 659669.6 0 3179825.3 0 0 0 1231956.9 0 645586.9 675218 231522.6 4571096.5 0 0 0 1239632.3 7838099.4 0 0 0 0 0 0 242386.4 1883774.8 7336970.2 1940143.8 494701.1 2448800.1 0 0 5862234.9 5563259.8 1788806.7 2423382.9 0 0 368757.1 0 0 2166168.2 0 11083452 2473750.2 2262684.5 6605162.2 0 4606422.3 0 0 2038963 527196.7 910597.6 4553578.8 2678355.3 0 690697.5 1547505.5 1341769.5 896174.3 981929.9 12766458.8 1112397.9 0 1889702.4 2028452 913994 0 0 0 0 1798050.3 960549.2 1034960.6 0 1146879.4 1385450.1 1689623.8 5111823.7 0 0 0 0 828972.1 2594841.9 0 4119750.8 0 0 903762.5 0 5197064.5 1258503.7 0 7182552.2 0 2879076.7 0 2646101.4 7927743.3 0 0 2859164.1 0 0 0 0 1331062.7 740478.3 0 119329.3 0 2788986.2 3058727 0 1970727.1 0 0 202245.6 0 10240055.3 0 0 2526792.4 0 0 3073702.3 3082338.2 4411655.8 0 0 0 374198.1 0 0 0 0 1141838.9 0 3064151.9 7115378.5 0 1773213.5 0 1292235 0 0 922515.1 0 7911769.5 4539342.3 0 840998.2 2909169 461714.5 5583107.5 217.4861_79.2 - - - - - 217.4861 79.2 4 217.5366_125.4 0 0 0 0 0 9087847.2 0 4360095.5 4362401.3 11520783.2 5094488.3 15768425.5 0 0 3632956.2 0 7286372.7 0 1047926.3 4171987 12328944.1 3203484 7322910.7 4058947.7 17157361.5 0 0 0 5576143.2 3133860.3 8937835.9 1986753.6 6984699.2 0 0 7230151.4 4620084.8 10687560.2 8293545.4 0 0 0 1581238.8 0 0 4035472.2 0 0 0 0 0 18601576.3 35686729.8 35021809.4 0 0 0 0 0 0 2772780.2 5240920 2032636 2822453 1669863.8 0 2937286.7 2221065.1 2685904.2 3253216.1 2921746.7 2589276 2886177.8 2541726.3 15195477.8 27119321.9 0 3001140.2 2174486.6 0 2365578.7 2227107.5 0 2908559.7 0 2591842 3957468.7 2927373.1 2679413.9 0 0 3296765.1 0 2712851.4 3430495.9 2606126.8 0 1679513.2 2889525.9 25131643.1 24641960.6 9815232.7 8887687.9 0 3417041 3087706.7 9840467 5086998.9 0 2747530.4 3370165.7 0 3201253.3 2854992.1 2587578 3544027.3 3838278.9 2986913.4 0 0 0 2713375.2 3754345.7 0 0 3702862.4 3038013.5 0 3755398.3 0 0 2891646.5 0 1969834.8 0 3798580.8 0 0 0 0 3344155.9 0 0 0 3687508.3 3992806.8 12885854.9 26845233.9 47667642 26765531.6 33432785.8 0 0 4891420.4 0 0 0 0 0 0 0 0 4048429.1 0 8731317.7 0 0 0 1760765 0 0 0 0 14883510.7 0 0 2812038.2 3066279.7 1023970.3 3848592.8 0 0 0 0 0 0 0 0 1467960.6 0 0 0 0 0 0 3233658 0 1482618.1 8727932.1 14870606.2 5299841.2 5514025.7 0 0 5566903.6 3564382.7 3926673.8 0 0 0 0 8075233.1 0 0 0 0 0 4737452.3 0 0 0 0 6300628.8 19042226.7 0 4166279 6092854.9 0 3113962.4 0 0 0 0 0 0 0 0 0 4266627.5 0 0 0 0 0 0 0 0 217.5366_125.4 C11755 Epithienamycin E;MM13902 M+ACN+2H Unique NA 217.5366 125.4 4 217.5723_102.7 57820778.6 24372071.9 27157691.9 27385675.1 53227747.3 27024769.2 25961722.6 25561993.3 25226995.5 26783076.1 25782938.4 25671566 32248327.6 27070898.1 25122463.7 23185955.9 25509060.7 24539158.6 20677687.6 27486284 26322709.6 25341777.3 25608225 26229331.8 26362292.4 21012397.5 20529133.8 27598859 32603054.3 25681856.8 26212607.6 26498053.6 21807005.9 24628218.2 22761882.3 23479607.6 22557309.6 24731549.5 21344343.9 22709350.1 27917155.3 19817460.8 22996750.1 43397954.3 40707396.8 40259646.1 47666607.2 46678971 20615295.1 19631837.1 46633977.3 24077979.6 13557792.3 14876751.9 30360768 30116491.1 32731907.6 33336911.8 38615854.4 36493064.2 33357820.9 32668265.1 42252382.7 34227605.5 37770789.8 37040942.4 33229243 35567650.6 44077974.7 41156491.1 25681906.8 27904861.5 32964755.8 37001530.3 16173316.3 13104819.2 31059464.9 40924378.6 34113473.4 36796027.6 34906673.5 47943740.7 45466942.5 28418242.1 29440832.5 29418420.3 26768183.1 31485794.5 30421000.8 22553343.7 23369211.1 25347043.2 25373486 21935982.4 29227272 29387577.6 30175082.3 13673765.9 12638689.8 15854243.3 19170536.4 13291742.9 13308861.9 17765084.5 39778676 32619934.5 38870550.4 34922654.3 33160045.1 39786008.3 40629772.9 38580787 36291895.6 36537019.6 36067616.1 34088834.1 25802507.9 22345996.4 24259591.7 25555338.1 24183720.2 26262683.9 22714379.6 16616491.7 27275965 30238884.5 37479539 31227616.2 22524556 30523240.3 26730511.8 26546120.6 33454530.3 30261609.3 31799444.9 13647821.7 18770256.2 3702998.7 20903149.7 43243453.3 29065870 22178447.9 31447428 26174929.6 29553136.4 34828327.1 23197955.9 21427850 26779337.9 23712903.1 17567355.6 8015117.4 16605928.8 18720734.9 29317120.5 8016650.8 25500070.5 27190883.1 33076402.8 35821883.4 29866855.1 38750227.1 28843669.6 29915860.1 20171148.1 33253157.2 32366082.6 33633604.3 17529006.4 33240151 34965865.6 30812437.6 30104138.2 18079072.2 10621070.9 30842129.2 37216995 33380720.5 28436815.7 43276530 35424877.3 32834244 23358948.1 35394371.7 35493781.3 33979802.1 34111433.6 31610803.5 45645298.1 36321231.9 32898164.8 37954178.1 39225727.1 28560880.2 22575313.5 25151899.6 19541591.1 16866385.9 21192051.2 23637156.3 15343516.5 13930215.3 34767478 19105635.3 34782445.8 34328747.6 32028244.5 34091420.1 34033853 35919838 39085081.4 32073040.2 33288299.1 41126211 37881475.7 38162609.5 39071110.3 33590638.8 33276370.5 33075809.3 38503222.9 34349266.2 16261702.4 13764846.6 44587005.9 37460326.6 28116971.7 35252360.9 30457034.1 37196466.8 28144780.7 28887951.2 24855456 29062786.7 0 30238379.2 24016712 28686006.1 24595266 29354440.7 25838317.5 16749609.7 26316731.1 11229587.9 10437823.6 19029606.2 22359070.1 217.5723_102.7 C06568;C18295;C20776 O-Carbamoyl-deacetylcephalosporin C;Pretetramid;Pretetramide;N-Acetylaspartylglutamylglutamate;N-Acetyl-L-aspartyl-L-glutamyl-L-glutamate;NAAG2 M+H+NH4;M+2ACN+2H;M+2H Multiple NA;NA;NA 217.5723 102.7 4;4;4 217.8942_105.9 431775.9 424475.6 426917.7 0 538217.2 985198.1 572718.6 470411.4 728095.8 834225.5 649757.6 640696.9 734529.7 815555.5 745599.7 951840.4 1077840.5 999523.8 734256.1 563751.3 611982.6 918651.4 972038.4 770052.4 978895.9 397312.7 376137 468103.7 661779.9 1230277.9 687757.6 1117260.4 894720.2 980548.1 1329514.9 838954.7 1032616.4 908793.4 592253.2 869935 1123927.2 1194537.1 1199992.1 552626.6 556140 695882.4 576396.5 487236.2 543075.2 360125.1 0 0 0 0 715602.4 1113714.3 572139.2 558455.1 1273000.4 547994.6 933555.5 873781.6 858290.1 844696.2 1080540.8 663267.3 749235.7 610165.3 0 787240.1 607945.1 748992.8 547484.4 338450.2 0 0 0 446267.6 707897.6 673184.6 490864.6 298781 836040.4 698020.5 884096.8 461024.6 670918.9 758886.1 723533.7 975021.2 1233455.6 772969.6 405187.5 1414014 839306.8 566427.6 618417.6 0 0 0 0 0 0 1198616.2 349616.8 477267.6 595589.5 433842.5 1188734.2 813873.3 1003683.1 597712.3 519862.1 544118.1 787185.3 747391.2 623031.4 701640.1 754368.9 815419.8 1006855.1 833148.8 1256862.8 0 830008.6 694938.1 1683664.3 565832.4 639412.9 539970.3 767497.8 605472 925012.6 736166.3 694607.2 937795 817995.3 0 845107.6 668685.6 830249 816436.5 585897.2 597579.9 928026.6 1247437.2 0 0 0 797227.2 839784.2 482545.3 1144449.1 783793.9 1071243.6 1623044 972872.2 750543.9 801474.7 1122019.8 1267723.7 795444.4 1028658.6 1009488.7 1337728.3 1215713.8 723675.1 651263.1 1008726.3 950624.4 613421.3 847932.3 586223 597729.5 622181.1 854993 814910.1 544291 619933.1 819020.9 628315 529959.6 600540.9 633034.1 555704.7 672155.9 608256.2 546349.8 432894.2 494317 472195.3 593430.5 405092.4 622447.7 791638.7 848371.6 602671.9 752884.3 0 0 0 0 638521.3 1783821.9 703874.8 671865.8 1010117.8 806144.1 723026.5 862656.9 498298.2 1006135.5 754841.4 605718.2 568689.3 872353.1 500987.2 685335.5 641319 503558.7 709083.6 757094.7 0 0 633078.9 485211.3 1377336.3 762049.6 707893.1 570593.9 767536 568284.7 674176.6 758470.3 0 706501.8 0 730432.7 783187.9 934370.9 730625.6 1314575.4 954257.7 528497.1 562525 397284.2 881171.5 217.8942_105.9 - - - - - 217.8942 105.9 4 217.9108_48.4 0 0 0 0 8530357.7 1272083.3 0 1857534.4 1890362.5 2387879.8 0 0 0 0 0 876523 0 0 0 5794396.5 1521041 0 0 0 1559638.3 0 0 0 0 0 6913680.6 0 0 0 0 0 0 1283694.6 1703091.1 0 0 0 0 0 0 0 0 1648934.5 0 0 0 0 0 0 0 1421983.3 0 1939573.6 0 0 0 0 1207786.9 0 0 0 0 0 3080310.2 0 0 0 0 0 0 0 0 0 0 9414405.6 0 5539037.1 0 0 1467677.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1820856.5 4379817.4 8214847 1711625.4 1345488.8 0 0 0 1316213.7 0 0 955845.5 6343122.3 1772179.9 0 0 0 0 541255 0 0 0 3571614.1 0 0 3871961 0 0 0 0 0 0 0 0 0 3483544.3 703854.9 0 0 0 0 0 0 0 0 2937534.6 0 0 0 1794379.9 7365555.3 0 0 2485290.7 1184466.8 0 0 0 0 0 0 0 1714304.8 0 0 0 0 0 0 0 0 0 0 0 0 7688818.1 1094441 2407646.2 0 0 728261.9 0 0 2192861.6 0 2498432.2 2097229.3 1643210.2 1588710 0 0 0 0 0 0 0 4762387.5 0 0 0 0 8389689.3 0 0 0 0 0 0 0 357626.7 0 1582241.3 0 0 0 0 0 0 0 0 0 0 1633416.5 0 0 770485.6 0 0 0 2160847.6 0 0 4533655.7 0 0 1412417.9 0 0 0 0 217.9108_48.4 - - - - - 217.9108 48.4 4 217.9262_56.3 4036680.9 3868478.5 3531065.2 1367297.4 6963413 2020540.5 4640674.2 2198917.6 4650806.2 3746772.4 1823087.8 2156273.4 4013556 4173725.8 2100865.8 4442471.9 2598104.9 3570992.5 1885053.5 2093674.2 4733050.8 2369009.8 5442224.7 2249327.8 2050638.5 1675168.6 1683758.5 4859571.8 7811876.1 2544405.3 2080891.9 2149446.9 1946694.7 3337974.1 2180063.9 2092035.8 5377705.3 4968646.7 2129342.5 4097834.5 2501101.8 2263735.5 5062861.4 2101151.2 4112625.1 2049472.7 2207071.2 1889064 1611158 1735994.2 959420.5 1667487.6 1955934.3 1845799 2371316.2 2195273.1 2101348.6 2269111.1 4569285 1972017.3 3429860.8 8657125.3 1966815.6 2295137.4 2394545.6 2396942.3 5674186.9 2213551.8 2615653.3 2216410.4 7218359.9 2323821.8 2360740.5 2296802.8 1874955.2 2053336.7 4357810.5 3929733.1 2258261.2 4688329 5723412.5 2543047.1 4785788.4 2324612.5 2463942.3 2003355.8 2310185.4 2186680.9 4493144.3 2289917.1 2444184.7 2500371.5 2090065.5 2876205.3 2310440.5 4494438.3 2298861.5 1713423.5 3537308 4443427.9 1538211.4 1836430.4 3529788.1 2534072.8 2081386.4 4822386.1 7559721.8 2277102.8 2268771 2077855.5 2316565.5 2199064.1 2333034.7 1965685 2276785.3 1872492.8 2240711.9 5015560.5 2300801.3 2373838.9 2318204.3 4791169.5 2472919 1954391.5 2310040.4 2231528.8 4580835 2266723.3 4577195 2354346.3 2304267.5 2083626.7 2165661.5 6942303.4 6433545.3 4897606.9 2541736.1 0 2431072.4 2537474.9 2322633.8 2381496.9 2340147.6 2500941.5 2109733.1 4206999.9 3531170.7 6429971.1 2840656.3 2951685.9 3095976.5 2772354.1 5222128.5 7179685.2 1531381.5 7156557.9 4858383.5 3294181.7 5506937.4 2621521.7 3965341.5 2087067 2974739.6 4934913.8 5943224.7 4446600 1792942.4 2307331.8 2042313 2198125.9 2145247.1 2100398.7 2710336.5 1272056.9 2784367.2 3271708.1 2022112 1859746.5 1806754.1 5368002.7 4459070.8 4698077.1 2052720.2 2045735.7 2246218.8 1677670.1 4135384.5 3854070.5 1894878.2 2415547.1 4290500.8 1918457.6 1844405 2009999.5 2450058.6 3182356.8 3356256.1 1492971.6 1541214.2 1679754.7 4577753.8 3049762.4 2445823.4 4473832 8827538.2 2210420.9 4087719.4 2270288.3 4174575.5 2182578.3 6277809.9 4114710.9 2292328.6 2348261 4491097 3971506.1 4032424.8 2025701.5 2237992.2 2558887 2216835.4 2323562.2 1911005.9 1586960.4 3346727.8 4014246.2 2601496.2 2371643 2196151.4 2450013.6 2390338.7 1944111.8 2308665.4 2205061.5 0 2463160.9 3921443.5 2508106.9 2350514.5 2288619.6 2169184.2 2475114.7 6257979.9 1814527.4 1774457.1 6690339.2 2100920.2 217.9262_56.3 - - - - - 217.9262 56.3 4 217.9471_118.2 1256520.1 4491572.4 5198538.4 4673673.9 3579965.8 4971666.9 3675725.3 3436841.9 4364732.6 2847057.3 2599713.9 2956198 3202389.6 2850795.9 747914.3 3908090.8 4725285.8 4930168.6 3317113.3 2742231.6 2961648 3598690.8 4854089.1 3142315.7 4866465.1 1539803.2 4935253 3266637.5 4430055.8 6234007.8 3508682.9 6425557.8 3851218.9 3642609.2 6169093.9 3527313.8 3254393.4 3569490.4 2865613.1 2477522.5 3411168.8 4167803.8 3163426.6 3980277.4 2498468.3 2591972 2513818.6 3823500.3 4345072.1 3273841.8 0 5051469 0 0 3558746.6 5791451.3 2376570.5 2379122.3 6694342.9 3369078 4983014 5075560.5 3855370.6 3258767.6 4336439.9 3970699.5 4889168.6 3337468.8 4654010.2 3114197.3 3891683.1 3092017.9 2314679.5 3228763.3 0 0 4609258.1 1929470.7 2040564.7 2660190.8 2028931 2787204.2 3500092.2 2789627.1 4263225 2642682.1 3175592.7 2962346.2 2689623.1 3987894.1 5180723.8 2921528.1 2634839.8 5725046.1 0 2273589.4 3205092.1 0 0 0 3502179.6 0 5299393.5 4809783.1 2607979.3 0 3053489.7 0 6428957.5 4116078.5 3788401 1972924.2 3193207.9 2459161.8 4170678.6 2517154.4 4330821.4 1874126.9 2427340.3 3996419.7 4540499.9 2634473.1 4453772.5 4947783.9 4296495.7 2708618.9 4726652.1 3046073.9 3277259.4 3160633.5 2888215.9 2305722.1 3870517.5 2946583.2 3292960.8 3143487.3 2587418.7 0 3171503.8 2721112.1 2652764.9 2967980.7 3379536.6 3739746.1 2695069.9 6848089.8 4529357 0 0 5510590.7 4901776.3 0 3895650.6 2599057.1 4473510.2 5085536.4 4475401.1 3594195.7 3236238.1 4819601.4 4436529.7 4262702.7 4993206 2758841.3 5851592.4 4946154.6 4572557.9 2521983.4 2829860.3 5018000.2 2192942.8 2990458.4 2754458.3 6532304.7 2828183 2704832.7 2337735.6 2300502.9 2612550.2 5163624.5 2222953.4 3943766.7 2027674.6 2743766.9 3512388.9 2263307.9 3795179.1 3165865.3 2738215.8 4191266 2529435.9 2254159 2347393.4 3711435.2 4661901.2 4459847.3 3126872.9 3498506.1 0 0 0 5528889.4 3303817 6655781.1 3033181.8 3800289.7 5569000 3361818 2999549.8 3574860 0 3810689.9 4492230.5 3368269.6 3004811.2 4209845.5 2935408.3 2613394.3 2206800 3084018.2 3971087.2 4814059.7 0 0 2674881 2324334.7 4174219.1 2993449.3 3800164.7 2840364.6 2729826.7 3573256 3244335.4 3684649.5 0 2410549.7 2133734.5 3121452.2 3229967.1 3926291.5 2803458.3 5073546.9 2997527.4 8060797.1 2992924.7 0 2977752.4 217.9471_118.2 - - - - - 217.9471 118.2 4 217.9794_92 4254199.7 3527888.8 2677162.4 1883228.8 2872657.1 2457197.5 4096313.8 3607055.6 3828177.1 3736154.8 2985116.4 3924773.8 4030391.3 3344561.7 4079871.4 3663031.8 4191616.6 3742309 4422059.8 3669876.7 3108761.1 3441382.1 3228091.9 4621449.4 2657359.9 1727319.6 1041173.7 3185737 2408105.4 3479113 2869363.5 3043202.4 2980886 3169716.8 4697237.6 2736479.8 3610926.3 3050717.4 2939018.7 3675140 3654901.3 4437261.1 5451138.3 3394745.1 2961092.9 2389377.3 3040817.5 2266577.7 1902260.6 1940202.3 2156951.1 874638 0 0 1384523.5 3414034.5 2191903.5 3315245 3988162.7 3359217 3098326.1 3302520.6 3703340.2 3259870.3 3620499.4 3677070.3 5555730.4 3760081.5 4527707.6 3515184.3 3127950.3 3958497.3 2656481.7 3581979.7 1095379.2 0 3087965.2 2599569.3 3112850 3071452.6 3639417 3815506.3 3540962.3 3097280.1 3106787.4 3205260.5 3348876.2 3688727 2577970 3284010.9 4450073.9 3786632.1 3240473.7 3560290.4 2934514.9 3412189.9 3299472.7 1680677.9 1509179.7 0 0 0 0 1975754.8 2580425.9 2833939.8 1845571.6 2870518.1 3666767.2 2918718 3415625 3225731.3 3465197.7 3366919.5 3350117.8 2749658.4 3934254.3 2756314 3222711.1 3841366.6 2940986.8 3440025.4 3872608.3 882022.9 2790638.2 3051455.4 4627713.1 2761981.5 3515096.1 3788409.2 3708281.2 3329035.6 3752285.7 4376526.3 3507771.4 3794149.8 4026239.5 800943.4 4746809.8 3482574.1 3744413.2 3304152.3 3256506.6 3061288 3374500.8 2956050 0 0 0 0 1581043.8 1598749.2 3417050.5 2769204 5078418.3 4183292.8 4437385.6 3627218.6 3473480.9 3474978.1 3570054.5 3999351.1 3668491.4 3815005.7 4173208.1 4446676.5 4034978.7 4019423.1 3524544.4 4148878.2 3112578.1 4555739.7 3592922.9 1982940.2 2299040.3 3359875.7 3182128.3 3370849.5 3270469.1 2725796.9 2877253.6 3164085.1 2696794.7 3157910.6 2899961.3 3310872.8 3773866.8 3136499 3093299.7 3652595.2 3983191.9 3187586.7 2721297.5 2739655.7 3800047 3565440.1 1790657.5 1026505.2 970335.1 0 0 0 1702651.8 3549541.8 2407830.5 3122003.8 4025285.6 3324513.6 4857994.9 2559963.6 4917711.7 3658705.4 5311082.5 3907386 2918845.6 3621677.5 3201368.4 3409294.8 3441003.2 3118452 3338945.6 3336943.1 0 0 1908664.2 2524487.8 3668161.4 2918192.7 3306681.8 3071686.5 3237033.5 2436370.4 3678853.6 4492925 1892569.4 3433722.3 2855691 2582972.2 3759948.6 3996935 3343093.3 4065701.7 3358479.1 1907259.7 1718318.4 3456973.1 2521970.9 217.9794_92 C06229 Fe(III)dicitrate;Iron(III)dicitrate M+2H Unique NA 217.9794 92 4 218.0182_237.3 929358.9 1018902.3 650346.6 363459.1 428792.3 441611.8 371819.4 603080.3 522354.9 774820.7 769251 611173.4 296237.7 660987 445408.5 840740.9 482358.7 543217 659320.5 978760.5 381614 386572.3 300151.2 1134658.2 1142683.5 1023622.9 656310.3 534115.3 537847.1 818513.3 449412.6 552733.4 809779 1004537.1 769253.9 1181743.6 203813.4 408605.3 711415 737245.4 475724.3 504608.8 482737.2 523452.4 783866.4 438969.4 695694 602125.8 1300352.7 721247.2 609515.3 0 0 0 213618.5 140809 350579.8 0 730684.2 649524.9 0 364387.3 501650.3 851820.4 455528.8 769278.2 394799.6 0 402513.6 747861.3 741201.5 897764.8 1116581.4 474368.6 968245.5 0 526540.7 0 337895.9 762628.4 769945.3 816097.4 383280.7 704115.1 801692.9 262127.1 776759.6 1267108.5 876112.1 842558.7 786120.7 669703.8 607413.8 382684.7 887113.6 544149.3 646365.3 940835.5 0 0 0 684256.5 562833.9 863573.1 824984.7 465347.7 554212.8 671475.4 1068367.6 307622.4 865687.2 646782.8 0 541078.4 1112595.6 1043641.8 831158.3 600677.2 986363.7 392198 554289.4 603274.6 186348.5 815423.4 705900.2 633291 0 654319 639215.9 862938 832581.7 463127.7 286781.5 479770.5 671502 566653 160465.8 0 85619.9 288226.6 987053.6 627811.7 955857.9 516506.9 583754.2 0 0 0 0 544472.5 652776.5 499795.2 479880.6 641368.4 590470.9 683345.8 719311.6 1049485.7 643154.7 363624.6 653092.9 574249.9 1173387 480261 433417.8 589370.5 714058.6 229556 909692.6 849834.1 346031.1 633320.6 415138.5 415859.8 790052 899009.2 314836 578387.5 947983.4 0 1188863.3 765989.7 1493624.3 283382.1 541589.3 403916.7 784473.3 808078.5 0 818214.1 0 445137 476374.1 0 711460.6 771471.3 684489.1 960184.6 0 0 0 0 516713.1 968820.6 789161.1 705616 1273875.9 899097.5 907055.5 777233.5 436547.6 714499.1 739685.1 713305.9 472916.2 0 693596 985426.5 263028.5 259288.4 973843.9 248119.5 0 0 518227.7 279661.5 648484.7 165501.2 537190.2 853827.2 0 524075.3 832819.4 806081.2 0 858225.7 0 0 854316 689889.8 531749.5 395111.1 510469.9 849691.6 660271.4 0 438442.4 218.0182_237.3 C02876;C03505;C03947 Propanoyl phosphate;Propionyl phosphate;Hydroxyacetone phosphate;Acetol phosphate;Glycerol 12-cyclic phosphate;132-Dioxaphospholane-4-methanol M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple NA;NA;NA 218.0182 237.3 4;4;4 218.02_70.8 0 0 0 0 364375.8 0 0 0 0 0 206837.3 0 0 0 0 0 0 331137.9 0 0 0 0 0 0 0 0 501963 0 649974.2 0 0 0 0 292909.8 0 0 0 0 0 0 375592.7 0 0 0 372011.9 0 427053.5 363447.2 0 0 974035.1 0 0 0 248354.1 311092.5 555492.7 0 338272.7 0 0 0 387702.1 0 0 0 348631.1 1239720.4 718009.2 513941 0 307244.3 339361.9 554721.6 0 0 341367.4 559858.8 478016.6 432805.5 397593.9 465582.1 592848.5 281046.1 0 384566.7 0 305159.6 347310.2 287145 370918 0 493393.6 355512.7 0 449329.7 0 0 0 0 0 0 0 311866.8 475090.4 478894.3 335104.1 328344 0 602013 548116.6 0 620620.6 528312.1 0 376987 601939.7 0 370553.6 0 0 0 0 0 437881.2 238800.2 0 0 0 0 0 0 0 0 287740.1 0 0 0 0 598395 417736.5 387080.9 333414.1 254591.1 290252.6 0 0 0 0 0 0 0 0 0 0 118114.8 0 0 0 546748.7 0 432701.3 0 0 0 643838.6 0 0 0 0 358972.8 309502 0 0 0 0 0 517648.4 247925.6 603815.5 0 385256.4 0 301129.1 0 0 340989 372435.8 576897.7 0 0 0 0 0 0 287830.7 481720.5 0 0 0 0 0 336386.8 0 489280.3 375035.1 369220.8 0 312063.5 0 555736.9 510028.8 0 505296.8 0 0 430489.8 841616.4 394269.8 403642.9 0 578692.6 0 0 326358 0 0 0 220784.3 413815.1 0 0 334203.9 0 0 351612.3 0 0 0 0 0 0 348992.3 0 0 0 0 218.02_70.8 C02876;C03505;C03572;C03585;C03947;C04522;C07089;C16266;C19028 Propanoyl phosphate;Propionyl phosphate;Hydroxyacetone phosphate;Acetol phosphate;2-Chloro-ciscis-muconate;3-Chloro-ciscis-muconate;(2E4Z)-3-Chlorohexa-24-dienedioate;Glycerol 12-cyclic phosphate;132-Dioxaphospholane-4-methanol;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;Dialifor M+ACN+Na;M+ACN+Na;M+ACN+H;M+ACN+H;M+ACN+Na;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+2H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA 218.02 70.8 4;4;4;4;4;4;4;4;4 218.0336_273.8 728607.5 423893.1 1528007.3 961408.9 1163148.3 0 1279625.4 989473.5 986263.1 0 1439596.5 755060.7 0 734907.5 0 1186723.8 1430510.3 0 709130.2 879334.1 941896.7 1404224.4 1323452.8 981180 432179.4 1520554.6 1134034.5 0 0 1340037.9 1428091 0 996977.2 0 0 1125621.1 1105558.6 1852969 923524.2 987962.7 1418747.5 471807.7 1529251.3 1448824.4 676392.2 0 1736611.5 1566529.8 464243.5 1636735.1 1404611.1 1326863.5 711231.5 843593.1 1389874.5 1619246.5 1219176.5 1634489.2 1609440.6 0 633205.6 1276581.1 560678.5 0 881497.4 801001 1939560.5 1211189.5 1503617.5 1087832.3 1421064.7 997254.2 1480116.7 1309137.9 991661.1 1564970.1 838865.5 0 769375.3 1179591.3 1259484.6 1510793.5 908547.6 729436.8 444330.7 1021789.7 401249.3 1792527.6 979418.2 975083.3 1566504.8 1078744.4 733237.2 778397.8 1442178.6 1739899.4 652920.8 898271 762003.6 1097251.4 932587.5 1602168 1076524.3 974597.5 1045093.5 890388.1 0 806976.5 728137.8 1012814.9 1748206.9 1591952.5 764152.2 1277207.7 1056476.5 628231.9 1276353.9 0 1758966.5 1191118.1 808084.4 1409501.6 713753.3 1776482.2 404362.6 1328817.7 0 1042635.7 396968.7 1435814.6 1224534.4 911216.1 1217122.2 1135450 734741.3 920372.7 584119.7 913152.9 1089771.5 1514667 1458050.8 830729 805641.7 1709584.1 1821542 0 950609.1 1074062.3 570270.5 996947.2 926403.5 1271402.8 1255339.4 1134641 1827260.6 1646966.4 1172490.4 0 777175 680073.2 1723518.1 1197988.2 558683.4 1042816 0 300604.3 1562792 1459577.6 0 1481845.3 1055718.2 883503.8 0 1386643.5 1159384.4 762006.7 864923.2 1308465.1 1002200.5 1243461.5 1201141.1 1162872.8 1564588.8 1039568.7 1459698.3 369095.8 1665491.7 687456.8 0 904189.8 455703.8 1075651.2 1275220.3 459171 884949.4 1917438.2 1284870.1 683989.1 1384720.6 868139.9 1321095.5 1043146.3 719299.4 1730075.3 903366.4 1183240.8 0 1541301.8 1208246.8 1066663.1 854660.5 1257118.7 1527851.1 1512369.6 1018375.5 718768.1 836858.4 1787305.8 654054.7 464405.4 921115.8 1533182.7 919203.7 1030891.3 1401498 648384.2 1509832.6 1053186.4 1386164 294849.2 1364573.4 1644241.7 817034.9 1041141.4 607125.8 1007077.7 667652.3 1004412.1 351061.8 1103239.7 1314854.5 1162071.1 1360320.6 1346009.4 1820433.6 1068970.1 1181771.5 218.0336_273.8 C06647 4-Chloroacetophenone;p-Chloroacetophenone M+ACN+Na Unique NA 218.0336 273.8 4 218.074_103.7 1235095.6 0 0 0 447218.5 0 0 0 0 1033680.5 0 0 484297 568978.3 0 0 0 0 0 0 1150664.5 0 0 0 0 0 0 2016027 489345.2 0 0 0 0 0 0 1251691.7 0 0 0 0 0 0 0 781261.5 407286.7 396524.1 1202624.5 507605.8 0 0 507559.3 0 0 0 219396.8 0 363381.6 437386.2 983728.9 0 1172516.2 0 698184.1 859247.8 1042726.3 1124614.2 0 1040276.5 943008.4 1139198.1 0 918136.3 562009.9 395863.2 0 0 547413 770581.2 269437.6 0 557464.6 0 0 0 0 825340.2 0 0 1503046.6 279731.9 0 0 0 0 1141162.2 689866.2 900810.5 0 0 0 0 0 0 0 565132.8 0 0 605031.6 897616.3 825320.2 1339016.2 706480.1 0 0 0 0 0 0 0 0 625925.9 0 0 0 804142.2 0 0 2567782.9 1047327.7 0 0 0 0 690590.2 0 0 0 0 0 833384.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215382.5 414286.4 0 365541.6 2035470 0 1077271.3 0 0 0 1192083.7 624582.1 1329862.7 0 0 0 0 0 0 687803.3 0 907832.9 989905.1 0 0 0 746539.7 0 985630.2 0 0 575800.9 0 0 0 1148127.1 651350.6 0 0 0 0 0 0 0 0 0 0 1701648.8 0 0 1159021.6 723676.4 791277.3 556654.7 763931.1 0 940586.9 0 560658.6 509106.5 0 1172210.7 1115940.7 0 0 886551 0 0 633008.6 0 716152.7 764418.8 690695.8 0 0 0 0 0 0 0 711453.3 464183.8 0 408750 0 0 0 0 218.074_103.7 - - - - - 218.074 103.7 4 218.0822_43.9 1700250.7 0 2936096.1 2326518.4 1700948.3 0 1866535.9 1835910.1 0 5073181 3058183.4 3812848.1 3174987.2 6056746.8 4173090.1 1544647.1 4196445.1 5976869 0 971838.8 1925937 1097778.4 3190132.1 3059830.5 3045491.8 869282.4 5420505.6 4633467.7 0 7825868.5 1962017.8 3775460.6 2615697 3425818.6 0 5139451.3 1781664.2 3672565.4 3217193.9 7086776.2 2064378.3 1488951.1 2660380.8 1802102.8 3636976.9 2616147.9 1683574.5 1858143.7 0 832511.1 3571008 1624363.9 7316594.9 0 3325886 2809832.2 2322698.2 2890744.7 2483309.6 4145382.7 1274069.3 0 3254734 4725935 3024477.6 3283284.5 5084408.5 1189353.1 4214832.3 3000051.6 6553169.6 2050884.5 2258076.6 3383742.2 2299155.5 0 1440164.8 1240981.3 2303764.2 1059344.3 4277413.7 0 8253629 1925882.3 3376441.9 6238980.2 0 2038499.4 2910066.2 1749148.3 2961661.5 2343680.4 0 2216330.9 2705720.2 2791361.8 2542288.8 1189342.4 0 0 5568055.8 3379764.7 0 2215512.2 2992026.3 2707280.3 3911342.7 2428160.9 3955329.5 3418375.8 2704357.8 1505226.7 4846021.2 1215899.1 1982584.3 3716519.1 0 0 3356696.2 2864390.3 7630908.6 4342698.3 2375513.8 1223934.8 1821333.6 2524381.5 0 645834.9 6054107 2705557.6 0 2834183.8 3906245.9 7734417 2958106.5 3699218.8 1129117.3 0 0 2170095.9 822983.4 4030432.2 2721067.8 2338184.7 1957313.2 3503720.3 0 0 0 3231262.4 3455041.4 373893.3 0 4366241.1 996760 0 3733817.9 0 1192580.6 3031721.1 2781269.6 3556628.8 3702284.6 867875.8 4662267.4 5764431.6 5336225.8 2293376.9 3560740.8 609628.2 1871920.4 3606955.8 3315389 1602398.3 2982877.8 3236563.2 2328227.8 0 3839660.9 6325619.9 5686945.1 4430399.2 3532697.5 2276868.4 0 0 0 3259745.1 1707437.9 1006352.4 4517348.3 2965755.7 6789510 4199088.2 1747790.6 5954235.3 0 444731.9 0 0 0 0 6512420.1 3744712.7 0 2218522.3 4072581.6 3331412.4 1866558 3305490.7 2401424.6 4517662.9 480586.3 1173575.7 2008477.8 3817755.4 3010811.1 2800349.5 2437481.8 5099949.4 3976466.5 3968905.5 2273519.9 3372790.4 2107354.2 0 0 2882470.9 0 0 2279097 7022932.8 2249871.9 2674662.4 0 5200370.2 1735006.3 0 0 1543807 2506510.8 3338270.1 5582832.1 2399730.7 2704897.4 0 5511390.5 218.0822_43.9 C03914;C05644 (S)-beta-Methylindolepyruvate;3-Methylindolepyruvate M+H;M+H Multiple NA;NA 218.0822 43.9 3;3 218.1105_218.5 4721762.3 3390158.8 1621161.7 2040409.6 1629906 4923866.3 5953803.4 5550633.2 3045616.1 2782713.3 2366915.7 2165565.9 688151.6 6455473.2 3888702.8 4769446.5 4211827.4 1546677.4 7265955.9 3007788.1 3328092.1 5209800.9 639779.3 1666803.5 6751508.3 3726795.2 3619728.6 3073377.4 3382828.6 4794264.1 2931021.7 3093261.1 2005011.5 3601780.5 6683080.9 4749037.2 6255301.7 6377848.5 6326638.3 5028790 1391693.2 3619597.5 5014040.9 1406790.3 4302026.7 3498063.3 1571180 6982992.7 2462723 2752909.6 3450453.2 4669466.4 4699319.4 9336264.6 2997122.6 3473870 671533.7 1712294.3 6031786.2 2750803.3 3571313.5 2529810 2507834.2 1007582.6 5362386.3 7056379.5 2661836.2 2442183.6 7008623.8 2211640.7 2013194 4934924 2361160.6 3842451.8 5078260.9 3528586.5 2411901.8 5008097.6 3577078 3165976.3 1625283.1 2667550.3 1428006.1 3353114.5 1920310.2 2632685.6 1315528.7 1179835.6 3800354.8 5106139 3391743.7 2107452.1 6599761.3 2239819 6355272.3 2284374 2328423.6 2776028.1 2952467.4 3947507.9 5740525.4 1697455.1 3306518.7 6671439 6026991.3 4118801.4 0 2241502.4 9274552 3198283.4 3365528.5 3066211.4 3180405.3 1507324.9 2783663 5686689.2 2635839.2 3758792.8 3826918.5 1151608.7 5150288.7 2793885.9 967271.7 3835414.8 1724756.7 1306353 1509094.6 4061059.5 964378.3 2853658.1 1738156.4 1783878.9 1679023.8 892370.9 2935081.5 2489171.8 2033478.9 4952757.4 1992447.6 2069563.7 1972898.5 2304894.7 2926261.1 3823415.4 2746582.7 4238948.7 4015378.3 3248351.2 3655338.4 6900556.8 2762844.8 4005440.8 3355160.7 3695703.6 3360633.8 4875699.9 4471977.4 3030769.7 1668578.6 2195669.7 2800317.9 1518724.4 2912298.1 3851073.1 3333913.4 1541617.7 1879690.9 2193984.5 2893952.2 4284366.1 2927088.6 759143 2477635.5 3944041.5 2990241 3392131.8 2757497.1 2501911.9 2386433.1 2423218.5 3437346.8 4300089.1 3095182.2 1162664.7 4955108.3 1199597.3 3275318.2 1919213.9 2114667.4 2777260.1 3492288.6 2172343.8 2671834.2 3498409.4 4671624.2 3228033.7 6213130.6 2867310.3 3607352.1 4524075.6 7417483.7 7918019.8 2163879.5 1943721.5 4766620.7 4013041.6 3770212.3 3137162.3 2333849.4 2656869.9 1963243.1 2356707 2339150.1 3219777.8 2753959.7 1585691 2229938.9 3734696.4 2930886.4 3657569.4 1432734.6 2063274.9 3022322 4429913.9 3097067.4 2456536.2 2806121.8 3376895.7 2198022.7 1418562.3 2853938.4 3025133.6 3773082.8 3148604.7 3926607.8 2479308.4 2740554.7 4452529.9 2321967.3 2394692 1471423.3 3012027.6 3210551.3 3016767.9 2705113.2 3421110.9 2950966.3 218.1105_218.5 C05315;C07005;C08174;C08183;C10344;C10568;C12656;C14625 Palmatine;56-Dihydro-23910-tetramethoxydibenzoagquinolizinium;Flunisolide;Flunisolide anhydrous;Dexamethasone acetate anhydrous;Triamcinolone acetonide;Latifoline;()-Latifoline;Anantine;Paramethasone acetate;9alpha-Fluoro-6alpha-methylprednisolone 21-acetate M+2ACN+2H;M+2H;M+2H;M+2H;M+ACN+2H;M+H-2H2O;M+2H;M+2H Multiple NA;InChIKey=XSFJVAJPIHIPKU-XWCQMRHXSA-N;NA;NA;NA;NA;NA;NA 218.1105 218.5 4;4;4;4;4;4;4;4 218.1105_289.4 3936037 4735051.5 4421575.4 2235192.1 3792713.6 5394825.9 3572843.9 5540172.2 4930095.7 4952826.6 3482694.2 5860982.1 4997887 5523184.2 4546471 5709844.6 5064531.3 5380747.9 4352078.2 1175063.8 3775439.5 5429938.4 5036385.7 5508652.8 3228244.2 1617326.8 5255883.5 5416772.5 2845327.2 3279450.3 3258112.2 2873319.4 4028307.5 3828545.7 3416793 5584626.5 2826599.4 6006464.9 2818672.4 4176921 4532217.5 3645698.4 3550511.8 4553077.4 4610928.9 3568983.4 5444398.9 4875675.8 192813 4043223.5 2309837.4 4322352.3 3636162 7242882.2 5659477.3 3692173.4 7270574.3 3323598.2 3335580.5 5461488.5 4112837.8 4189676.8 3138856.8 5451656 6021636.7 5252260.1 3967681.7 3879533.1 3744411.4 4213800.8 2975928.4 6094567.2 5272588.7 3616616.2 5480899.8 2462175.5 3090495.4 4419745.9 1098267.5 3046265.9 3587680.3 3039118.7 2016313.8 2470706.6 2792726.5 1299969.3 3405245.4 3759892.7 1420071.5 1192746.8 2680875.1 1884117.5 2260341 2863498.4 3925489.5 2554138.3 1884713.1 2688160 2756554.3 3437470.3 5766239.8 3186972.2 3596961.9 3807224.8 5639526.1 6585309.6 4325053.9 3128260.8 6189344.4 5183555.3 5098065.8 3669723.7 3695618.5 2627283.7 3229153.3 1564762.6 3168742.3 2431691.3 2127002.3 2041112.2 2116575.7 4502492.4 3219829.9 3861022.7 2295008.2 3103093.9 1935491.5 2696110.8 2863353.4 1923312 3823428.3 2129730.8 1118508 2098703.7 2837816.6 2430360.9 1750729.7 2157694.9 2582074.9 1532394 1421766.1 1474325 2431113.4 2060618.2 1748245.8 2839269 3617939.2 2858117.7 3258801.2 3970884.2 2471724.3 5409288.2 4290672.1 4147592.5 3420588.4 4394612.2 4871323.4 2113243.9 2001219.8 5576313.6 4274531.9 3522194 2138239.7 1698759.9 3303654.6 3339017.8 3576426 2890709.2 3387851.6 2737677.8 2207840.6 2913770.9 1198142.8 4687947 2858206.1 1615063.5 2929966.4 2652962.2 2384270.3 4628920.8 2199317.5 2452590.2 1635552 3085736.8 3092399.9 2538544.1 3189331.7 1979719.8 3527474.7 3748233.1 2329610.6 3156039.7 4037114.6 3405136.3 4608371.4 2712750.7 3005489.8 2466345.6 4727683.1 4618836.8 4209478.7 7781919 3783881.7 3026548 2690696.1 4403958.9 3660693.7 3459586.2 2600598.3 2473061.6 2785263.2 2612168.5 3176161.8 3039661.6 3973866.3 3948484.2 4798086.1 2959731.1 2846039.7 2206738 3468173.7 1741760.9 2556866.6 3056200.9 3368738.6 3195715.9 3221599.8 2726886.9 4818430 2752634.1 3174419.2 3013735.5 3253796.2 3817347.3 1668467.2 3045368.9 1472068.4 2882690.2 2611906 3246509.9 3827246.9 3059505.9 2389493 2732647.3 3695019.7 2725744.3 2180137.7 218.1105_289.4 C05315;C07005;C08174;C08183;C10344;C10568;C12656;C14625 Palmatine;56-Dihydro-23910-tetramethoxydibenzoagquinolizinium;Flunisolide;Flunisolide anhydrous;Dexamethasone acetate anhydrous;Triamcinolone acetonide;Latifoline;()-Latifoline;Anantine;Paramethasone acetate;9alpha-Fluoro-6alpha-methylprednisolone 21-acetate M+2ACN+2H;M+2H;M+2H;M+2H;M+ACN+2H;M+H-2H2O;M+2H;M+2H Multiple NA;InChIKey=XSFJVAJPIHIPKU-XWCQMRHXSA-N;NA;NA;NA;NA;NA;NA 218.1105 289.4 4;4;4;4;4;4;4;4 218.121_32.1 0 0 0 0 0 0 4753480.6 0 213106.1 3134643.4 6695577 1830568.9 0 0 885127.2 0 0 0 725003.5 20814.7 1152081.3 1691320.1 0 0 2674235.6 0 0 427278.5 0 0 0 0 711451.4 1166676.4 0 2196574.5 0 0 0 0 0 0 0 4933131.6 2628404.7 2187126.2 0 0 0 0 3322516.6 0 6948189.8 0 0 0 0 1453248.2 0 0 0 0 0 0 0 0 0 4056488.1 0 1200292.6 0 0 971818.1 1177197.9 0 0 0 1023166.1 0 0 1667091.5 0 0 0 0 0 0 0 0 0 0 396628.1 0 2241100.9 0 0 0 0 0 0 0 0 0 0 634997.9 750337.9 0 0 0 0 513299.4 0 0 0 760046 1335931.1 0 0 0 1506634 0 3333962.6 0 2370746.8 1622935.8 0 0 2231431.1 2155523.2 0 0 979561.6 0 6810192.6 0 624637.6 0 0 0 6491888 0 674679.5 0 0 0 2053055.3 0 0 0 0 0 7407491.5 0 0 0 1863326.2 0 0 0 0 4435978.5 0 0 643882.9 0 0 1909006 0 0 0 1906985.6 544913.7 0 0 0 0 0 0 2279251.7 0 0 962245.7 0 0 0 0 0 1576219.6 546995 0 388302.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3338079.9 1040392.1 0 0 1274936.8 597122.3 0 0 1004138.3 0 1049864.3 0 1108751.4 0 3604150.7 0 0 0 0 0 8214295 700539.3 0 1163180.6 3109990.9 438929.9 1237572.6 0 1085453.5 1139872.6 0 0 3165341 0 0 0 0 0 0 0 218.121_32.1 C02151;C03019;C05730;C09024;C09026;C09058;C09075;C09253;C11642;C11643;C11676;C11682;C11683;C11808;C15086;C17029;C19931 Geissoschizine;Phorbol 13-butanoate;Glutathionylspermidine;N1-(gamma-L-Glutamyl-L-cysteinyl-glycyl)-spermidine;Ajmalicine;Raubasine;Akuammidine;Rhazin;Ajugarin I;Clerodin;3-Deoxycaryoptinol;Vobasine;19-Hydroxytabersonine;16-Hydroxytabersonine;Lochnericine;Tetrahydroalstonine;19-epi-Ajmalicine;12-Dihydrovomilenine;2-beta-(R)-12-Dihydrovomilenine;3-Allyloxyestra-135(10)7-tetraene-1617-dione dioxime;Nigakilactone C;Quassin;Raucaffrinoline M+2ACN+2H;M+2H;M+2H;M+2ACN+2H;M+2ACN+2H;M+2H;M+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2H;M+2ACN+2H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 218.121 32.1 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 218.1388_44.5 94202191 103895712.5 79074963.1 80014181.9 130699962.2 154818983.4 123046531.2 178491403.4 86833005.1 51105836.9 81413741.3 96869518.2 137847817.4 115832125.8 89287900 121467397.3 130937381.2 160279571.8 71758094.4 109363554.4 59751681.2 89832919.4 116969258.2 142162931.7 101032037.3 87481835.1 86737710 120978569.9 110625674.1 85825222.8 143197004.2 199393929.4 79637929.5 59982280.6 135882551 76224904.1 137757537.3 95096877.8 220799078.2 135909491.5 101524560.6 104781906.1 90950995.6 88143532 52491364.1 144758444.2 121726386.6 183806398.4 88254802.2 86014706.9 112352310.4 102086881.5 91867511.2 93291853.4 129511270 86884271.5 87380962.1 88748307.5 96913477.8 218488899.6 120253021.1 191369574.9 84478085.4 131692494.1 116016864.9 112633273.6 94891713.4 124356723.2 94727993.1 128398765.1 185237213.4 134454912.4 108848792.3 81737643.1 84103381.3 87078114 132904732 112399928.4 99530531.9 165271774.2 54587017.7 165806429.2 155604719.7 110378014.2 164538309.2 80041227.9 144026178.8 121456137.8 215196720.6 150550440.7 104458858.6 52031623 114247893.7 79614564.6 114959604 88936232.2 118949058.7 73108451.2 73737014.9 97481372.2 108849611.6 75593353 76180442.3 134517737.8 94322434 98271634.6 167783356.5 140116931.4 65232232.5 155802820.5 160788835.1 146222307.6 165402124.7 105873226.3 96632185.1 55845506.7 115169499.9 95347962.1 110251999.9 154224923.4 111908252.1 101659236.3 98858215.7 78419479.8 64591018.2 89295600.6 95555231.5 92660484.8 79490599.2 137622691 129426701.9 145890137.5 143129794 138974353.7 131616993.6 112261615.9 146639680.2 14225503 155257895 50790153.6 128199968.3 63762028 124087421.4 100465152.6 107806377.3 132875780.1 114487124.6 116056933.2 156894125 108546417.8 132617876.3 37373664 230082072.8 141419607.4 98702425.5 89834038.4 95526467 140082486.9 175849366.8 102929250.8 142481766.3 103203835.6 53895785.7 96207279.7 153838186.5 121258380.1 108450725.2 62870674.1 76526107.5 98624130.5 100850502.2 106373382.9 147468470.1 104216202.5 52687976 130241124.9 62167013.5 115495477.1 129691298.3 101955584.6 108593227.4 96190874.1 74832380 136327257.2 131527726 165936871.9 134857604.8 108503725 118081008.1 102950948.4 94767678.7 177816777.5 166034562 126760224.1 135232261.6 85230099.2 97078516.4 57097870.5 109317790.6 112130501.9 82733446.9 79437610.9 109657774.7 122668550.9 172552769.2 114471381.8 126345160.6 126317890.1 134374494.5 118611893.9 97007748.2 99764982 110664963.2 125598451.4 136400050.3 91297321.4 137379511.6 114383098.8 63887442.1 175790810.9 84567986.7 123179454.6 89251541.8 86688345.2 109761675.1 179096158.2 85143272 140014616.7 118427167.8 178009537.3 105895752.6 234176303.5 54581429.5 134337492.7 44566613.6 75004134.5 105043139.3 185331700.9 103431076.4 115110434.2 156584073.7 116234684.9 76729003.9 71670369.5 69566604.2 96611648.4 94006565.1 218.1388_44.5 C03017 O-Propanoylcarnitine;O-Propionylcarnitine M+H Unique InChIKey=UFAHZIUFPNSHSL-UHFFFAOYSA-N 218.1388 44.5 3 218.1571_99.2 969332.2 3610138.5 1914872.5 2487415.6 827940.2 699145.4 1299148.3 1392278 1146775.2 1316901 917746.4 1215984.9 776618.9 968817.7 1938717.7 999764.2 1060823.2 1271286.8 1957866.2 1588310 1262341 1277478.6 1335478.1 1331607.2 1345516.8 4056984.6 3647360.9 1236317.7 2033346.7 968768.1 1540571.1 2028552.7 2028211.9 1811455.3 2076181.3 1399806 1798378.3 1526860.4 1703196.6 1170626.2 1504385 1089576.1 2075825.7 2424803.6 1926451.2 2048392.3 1911532.2 1165593.4 3928056.6 2307744.8 4703281.2 4815911 3434679.4 2941434.2 1427595.1 1082980 1620147.9 1667051.5 1024715.4 1157277.8 1530359.2 1583316.4 1893575.2 1916345.4 1421366.5 1507733.9 1193607.1 1023391.3 1664272.8 1741975 934753 937871.7 1519024.4 1501983.2 4026619.1 4387951.4 1383985.4 1960680.8 1592897.1 2129821.7 1477644.3 1921410.9 2395561.4 1915803.2 1083582.3 1078735.8 1429015.2 1276431.1 1463982.8 1059141.7 1698349.4 1170191.4 1187543.7 1093047.9 1732570.6 1589490.1 1341058 2738704.7 2746565.5 4076193.4 3936447.2 2920130 2697941.9 1554576.1 1747777.1 1773521.8 1560104 1163822.8 1056412.6 1264710.3 1480429.4 1901551.2 1646053 1259481.5 1627044.4 1488482.1 2132932.8 1683472.4 2059323 1695352.8 1272553.4 1526708.4 1561847.3 2288257.7 1329244 1669342 1900760 1554669.8 1917960.7 1790233.7 1207045.5 1080535.6 1107286.1 1388743.6 1180384 1450227.7 1545170.5 6541178.9 1600956 1370835.5 1664636.1 1351177 1645189.4 1903878.8 1519766.7 1766649.7 3349552.9 3069121.4 3449051.7 3061763.7 3462462 596465.9 756704 873115.8 1615176.8 738007.2 1414358.8 1278445 1455684.8 1435452.4 1052509.9 1541515.3 757161.5 1285879.9 853085.8 2735975.8 1149490.2 1550869.9 1737587 1668707.1 1430701.1 2250022.1 1448637.1 2236031.6 1809068.5 1258127.5 2017917.1 1542525.5 1639658.4 1803998.4 1742560.9 1643751.5 1071228.5 1559397 2173071.2 2045068.2 2124337.6 1117231.8 1657598.5 1169056.9 1525456.1 1754999.9 1592065.9 2272640 1639481.2 1523937.8 4391392.7 2448193.8 4816215.6 5172920.8 3035736.3 2904851.2 1665921.2 1194887.6 1624606.8 1686471 1095239.7 1671207.8 1090990.7 1234625.8 1578846.1 1189583 1987022.5 1326479 1572037.2 1660717.6 1475833.4 1207646.4 1175413.9 1410718 2193020.3 1235695.9 3351980.1 3700900 1359337.8 0 2022329.2 1073278.7 1238968.3 974353.5 1794107 896661.4 1017207.2 1203978.3 3992013 847201.3 1931802.6 1673966.2 1412126.2 1289336.8 1052676.7 1170499 1772290.9 1834928 2208758.1 2191848.1 1048810.8 218.1571_99.2 C14323 Butylate;Sutan;S-Ethyl NN-diisobutylthiocarbamate M+H Unique NA 218.1571 99.2 3 218.5745_103.2 551459.4 1805980.6 0 864137.8 306204.1 0 0 893649 0 579826.6 577030.1 0 455416.2 0 0 0 0 0 0 127109 811648.7 3340178.5 482883.6 0 0 0 0 0 0 411445.6 547340.3 251077.7 0 0 0 0 1124375.5 0 0 2628171.2 0 0 147368.3 111280.8 0 95115 356061.7 359183.7 0 0 0 0 0 0 592640.3 212117.6 490237.2 165722.6 603735.1 877097.2 711870.5 85684.2 633742.2 708026.6 1387756.3 420564.7 1751799.3 269168 953721.2 685638.8 0 1617878.9 379028.9 191517.2 0 0 848634 703046.2 956446.4 475722.3 577124.6 0 0 0 127838.5 1078363.5 521360.7 979418.8 907051.4 470873.2 849960.9 510757.2 402321.3 122347.1 747387.2 0 0 0 0 0 0 0 0 0 569123.7 0 195087.4 301509.9 627879.1 0 0 131793.2 91458 188964.4 812040.4 513572.2 0 302928.8 0 1531901.8 0 0 0 0 156432 420865.9 390820 0 0 969036.2 549164.6 1459452.9 1120455.8 396368.8 367567.3 0 0 0 0 100703.8 528411.6 478122.1 3438400.7 0 477106.7 0 0 0 0 0 0 0 0 0 0 0 611139.8 0 409833.3 536704.6 669569.4 814593.1 574083.7 606775.2 0 0 775070 613813.8 5231794 958527.8 553742.2 0 0 0 0 784787.1 499056.7 0 818548.6 557301.2 0 500699.4 490510.7 553303.9 510438.3 794120.5 627960.6 0 419486.8 619055.7 670403.9 566317.5 550514.8 394072 635910.1 0 0 0 0 0 0 0 947951.4 1966793.7 825834 0 1008766.2 563101.2 554329.7 378728.4 340362.3 558689.1 1314943.4 846496.2 356725 453476 503272.6 338501.8 416448.6 954048.4 2165389.3 289810.2 0 0 218406.6 703242.8 0 1067078 729508.7 275819.2 368752.4 791057.3 0 309206.8 0 368477 0 609084 666984.4 444489.8 815420 0 402923.5 0 0 0 254590 218.5745_103.2 C10633;C11741;C15664;C18592 Justicidin A;SB 221284;B 823-08;Pentoxazone M+ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H Multiple NA;NA;NA;NA 218.5745 103.2 4;4;4;4 218.5886_102.5 1027473 4597607.5 674110.4 740301.1 856153.9 1605928.1 1069689.9 3073997.1 1095859.1 0 0 1075989.9 0 968163 0 0 0 680964.4 0 675218.4 658357.5 588998.2 0 0 0 0 0 0 1321437.8 2783230.8 0 662585.7 0 0 580104.6 0 0 2468066.7 774317.5 1052544 438193.9 0 1110211.2 733459.8 941298.3 656819.8 931285.6 779275.5 0 0 1636922.5 3694168.3 0 0 0 742636.9 938267.6 688651.5 939324.7 671960.2 1174366.4 785029.2 601459.1 728949.5 1041026 1111302.4 0 502481 734287.3 1328638.6 633536.8 0 383553.1 0 0 2252750 1465590.6 1573762.9 1013108.1 835671.3 1757800.6 1702549.8 2519736.1 547054.1 579556.5 373617 534980.6 912944.9 921752.7 212500.2 529803.2 1296441.2 2518362.9 560507.7 641784.8 1145351.3 780270.9 619988.3 397992 2435347.5 1040290.7 0 0 0 749044.4 1185744.7 622887.8 584859 688658.1 802949.9 978657.1 759949.6 817866.1 722718.4 653536.4 567269.4 0 1111796.2 0 830010 607789.6 5622949.8 504092.7 795799.8 693516.6 510021.7 1368184.9 740524.8 732694.2 705448.3 0 0 640521.3 714914.3 2159111.1 0 0 0 0 1083473.2 1951561.7 2195880.1 615666.8 1503716.2 715806.2 809683 1085625.2 897303.5 0 2737475.8 0 0 0 1699024 0 0 1474801.8 762114.3 0 0 686410.8 0 1361847.3 0 0 1055972.4 990128.2 0 0 0 2218093.4 280295.3 0 0 0 162970.2 695346.3 436684.6 0 651102.2 0 167503.7 2046486.1 2301406.5 2286026.5 2303704.9 0 0 820796.9 0 0 2598109 313456.8 195841.9 0 0 695757.7 0 396584.6 2278127.7 1457029.9 0 1227303.5 0 945439 872287.5 0 1252808.4 548908.2 818484 498647.2 324027 0 1699761.7 1373789.5 879364 0 592374.6 342278.2 485209.9 0 1654023.1 1464529.5 0 920737.3 923340.6 871241.5 0 0 1845581.9 862413.9 0 3774028.8 518028.4 0 0 474519.7 317982 1020656 1202135.3 0 0 611579.9 0 0 1081785.4 494240.2 218.5886_102.5 C06446 2-N6-N-Bis(23-dihydroxybenzoyl)-L-lysine M+H+NH4 Unique NA 218.5886 102.5 4 218.8062_298.8 0 0 0 2479539.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3339575.5 4025540.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2207828.8 2290677.5 2475533.6 2436284.1 11504515.4 12532579.5 880877.4 807084.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7499964.1 9046497.1 963427.1 454828.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3490907.5 4009918.7 2335698.3 1757250.5 5430843.3 5694140.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3338304.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6938001 8756605.9 4431243.7 2214640 7502109.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9899711 921323.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3150269.2 1480778.8 1894129.4 1808213.9 5563347.3 5562997.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8700008.9 9746616.2 402730.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1811406.6 2109171.6 616661 0 218.8062_298.8 - - - - - 218.8062 298.8 4 218.8306_56.9 0 2373641.3 2095144.6 0 0 0 0 0 0 0 0 0 0 0 0 0 1105964.4 3136909.8 626577.6 675671.4 1147261.5 0 0 0 1186958.8 2302386.2 1859305.6 2023979.4 0 0 0 3099876.5 0 1269137.1 3533116.8 1261894.1 0 0 1187229.9 672234.5 0 1403241.2 0 0 0 0 546940.8 1719976.3 2404814.2 1387573.3 1772530.1 1998053.2 2116819.9 1962721.2 2411258.8 2209840 0 0 0 0 0 0 0 0 0 0 1008198.4 0 0 0 0 1237422.5 0 0 1830922.6 1723175.8 0 4312629.4 1807921.7 1955599.5 0 4637849.1 1312054.7 0 0 1076261.7 0 0 1672558.4 1235789.2 0 0 0 0 0 0 0 1328454 1331219.2 1510952.6 1780327.3 1717783.6 1797004.4 1255396.1 637489.7 0 0 2687531.9 0 0 0 0 0 873331.2 0 2009842.6 0 0 0 0 0 0 782069.5 1474271.5 0 1853656.7 0 0 0 0 3972892.4 1039565.3 0 0 557856.4 0 0 0 1784048.9 0 793904 0 0 0 1124147.7 0 2301710.3 2779928.6 2578048.7 2132347.6 2708233.9 1172899.7 0 0 1047221.2 0 0 780360.9 2825212.6 0 0 0 0 0 0 0 1946016.4 1208839.3 0 2521357.8 0 0 0 1994748.4 1102998.1 758712.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 419684.2 0 1021585 0 0 0 2492786.9 3328149.9 1382903.8 1780707.2 1432451.4 1460428.3 2946496.1 3307144.3 0 0 0 0 0 0 0 0 1802621 0 0 0 0 0 878702.7 0 0 0 1829693.9 1592296.2 0 0 0 0 0 0 0 1846749.4 0 0 0 398295.3 0 0 0 895548.1 0 0 0 1469626.3 1415435.3 1289348.4 0 218.8306_56.9 - - - - - 218.8306 56.9 4 218.9022_52.7 961100.1 8940748.8 3471424.2 2531088.7 2365247.1 0 2132381.5 2032640 1576248.4 2584742.4 4411826.3 2081823.6 980759.1 1566297.1 2202032.8 1560170.4 3137195.6 2113493.4 1937705.6 2323935.6 4218211.5 2292253.9 1409526.2 2380879.6 1829968.2 3456368 3861307.3 2801891.4 2261730.1 5145406.8 2221830.5 5281995 2314793.7 4065532.3 1628355.2 2264656.4 1552681.4 2980751.6 3199415.4 1483014.1 2598492 1773952 3463905.5 6744490.8 2487046.2 7566237.7 2123048.2 1259341.1 3456745.1 4634009.6 11201783.4 7604949.1 0 2434235.6 3585978.7 1845822.5 1764578.6 3585189.4 2268729.5 4623057.9 3677492.4 2563138.1 4301471.2 2526357 2182172.9 925571.5 2043967.2 3444383.3 1487131.5 4265468.2 3126438.2 2033108.5 2887456.6 2313755.1 1876565.2 0 1943148 0 1799349.1 0 1870367.6 1706597 2715002.8 5175849.9 2395880.1 2743144.7 2004688.2 2601636.7 1577759.9 2367934.3 1942912.6 2255229.1 3058827.6 3464841.3 2303084.3 2118814 4361483.1 4552805.7 9823460.1 12865449.3 16962346.4 2611298.7 5001102.6 2789449.3 2481400.6 2053420.5 2357317.9 4080423.9 4056422.7 2089166.3 2265614.9 2278889.8 2607544.9 2614246.1 3207226.5 3031389.1 2221119.8 3501362.7 2361012.4 2143322.4 3252707.2 2421636.3 3367203 2482698.3 2226171.5 2308102.6 0 2466604.9 2551629 2411267.4 3184956.1 4266572.4 3333154.9 2657269.6 3301289.8 2728013 2458566.8 0 2018042.8 2644208.6 3324784.9 2588419.6 3147839.2 2300458 3634027.3 2315621 5002948.2 2415141.4 5470034.1 6552466.3 0 3020849.1 1933929.3 0 1980306.4 5240423.6 2644853.8 2038357.7 1892374 1956687.1 1644309.5 1013133 3268143.5 1944502.2 2869582.8 7139194.3 8556101.5 2274015.1 2559365 3295389.3 2016620.4 1482076 1942737 2839887.4 4047541.5 2300260.4 1716023.6 1828885.6 1969101.1 1547749 3753145 2190047.5 1845083.2 1826380.5 1733934.7 4461866.8 2383463.8 4825424.3 1858155.2 2111663.7 2816304.6 3985152.7 4309529.8 2147962.9 2058547.5 1676051.7 2930045.7 5900214.7 11294314.1 5459626.9 6758608.9 3656109.8 5045508.6 1312046.3 2325457.3 1695515.2 1720886.4 1233236.3 2556461.9 2352408 2009301.1 2425229.6 3598998.6 887524.7 2003024.4 2239459.1 1729224.8 0 2268835.7 1729269 2553438 1808006.7 4628282.2 5161005.6 1801085 1827561.4 152600.4 914280.5 1686043.3 2544636.7 1594199 7397043.7 2051333.9 6533181.9 0 4945649.3 2156373.2 3384552.9 9174864.4 1692033.5 2127373.4 4653514.7 4476493 2263349.4 3277852.4 7425960.2 2293215.9 218.9022_52.7 - - - - - 218.9022 52.7 4 218.9198_60 69148892.5 88165682.5 64129826.1 60986495 71919711.8 76227414 60310276 62886153.8 61516219.6 70359171.4 66365296.6 71416059.1 68700811.8 66483123.2 67009045.9 73360583.5 63599041.8 69185232.8 62248616.7 60566821.6 76408078.5 65724037.1 68525164.3 62818924.6 76390299.2 48053210 64575106.6 71294704.9 69616855.8 78937670.1 67172367.7 78976833.7 63915563.5 65191527.2 76144991.1 71252546.8 64603033.9 71365881.5 68549487.5 74767325.8 63027294.5 64106757.7 59613158.4 74619799.8 76689437.2 71378626.3 75343624.9 66359691.7 57536491 77604169.2 95329629.4 76189929.7 49799587.9 53223732.5 61891974 64660834.7 70327726.1 74037876.9 80875590.8 70603234.4 76698812.7 67040163.6 66774374.5 71218658.8 69143421.4 84564833.9 75134630.1 70917434.9 68535638.8 72372115 75195398.1 68736037.2 70387094.6 75676178 68021913.2 48483676.4 70019709.8 73382454.1 75719120.7 70518652.3 62696763.3 72591648 84983922.3 72399850.2 68151477.6 74108861.2 67703460.1 74707128.8 72590936.4 67992754.5 67988824.9 70859089.3 58988658.6 60213964 65918056.8 73150294.3 74940027.6 49991273.9 58287595.1 67244469.5 71156257.7 44425247.6 52660925 72172028.2 77450278 74864407.6 74873944 60621001.2 58324523.2 66761700.7 72140243.4 65836954.2 71563605.6 75134753 67146867.6 75864047.6 71732677.2 72903999.9 67337801.9 67483936.5 64446693.1 66866367.3 70842687.2 61047919.4 67485127.4 64149989.7 68017498.1 76925317.4 64659443 75907031.7 60431138.9 71452901 72020593.7 84571391 74393427.2 82369815.3 73618324.4 65771520.5 65751685.2 79402633.2 73496302.2 70282006.4 75821088.9 75782900.3 74661760.4 76005712.6 57625669.6 53356711 74320622.1 82816626.2 62981013.2 72973830.5 61121121.3 77157377.2 67616069.4 63863232.3 66971062.9 62851797.4 62761534.4 57840950.4 71534320.6 71753580.7 71617808.7 68974764.2 71497694.2 82812373.2 70679972.4 68956041.9 72133412.2 66007221.6 87524405.4 61159899.5 76727851.7 58668425.3 72405397.5 73614774 74171439.7 74753044.6 71947641.5 79619043.9 69591927.8 64959822.2 62964762.4 81778269.7 73189174.9 63502084.2 74617831.6 57271247.8 57291783.2 72537554.6 81305742.5 70191914.3 69762398.8 62277221.5 75784297.8 75299388.5 74735954.4 53027292.3 81287588.8 68000290.3 53671112.9 49646946.9 70437801.9 76725484.6 68175578 67187815.7 74937133.8 83134697 76775326.1 71477573.9 70053283.5 82004260.2 71903657 67510158.7 79055093.7 77873674.9 64071249.9 74079431.3 63937758.1 72648638 72082808.5 73391876.7 53939270.6 61440625.7 66258309.4 74871683 69915228.8 77041924.3 67079137 75224864.9 68798529.1 64516937.9 70177165.4 82903522.3 50106855.5 64377032.4 75993470.5 71135271.5 74009262.7 82991284 67540586.9 75506656.6 68050113.6 67668761.3 60060428.6 73281098 65400000.5 218.9198_60 C07100;C19057 245-Trichlorophenoxyacetic acid;245-T;Tricamba M+H-2H2O;M+H-2H2O Multiple NA;NA 218.9198 60 4;4 218.9747_283.2 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 2475813 2130641 0 0 0 0 0 0 0 1967355.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2423438.7 5511850.8 6277268.5 2905025.2 1546285.2 614097.2 0 0 0 1882129 1037270.2 0 0 998707.6 0 4250267 1449690.2 610673.9 0 3774399.8 1065721.5 660499.7 0 0 2420094.5 2823077.4 1745975.8 1780325.7 934589.2 2081416.1 0 0 17087067.6 0 0 0 0 0 895941.8 0 0 0 0 0 0 0 0 1947905.3 2334327 3486301.9 3693099.2 2947184.4 1989392.7 1503912.9 0 0 1006432.9 623715 0 0 0 0 1357323.3 899712.9 1290585.8 226953.2 0 0 0 0 0 0 0 1495652.9 679334.4 0 6032862.8 0 0 0 0 408487.1 0 0 0 0 0 14101448.9 0 0 0 1072595.4 0 0 0 1090713.1 4196729.9 3485193.4 6976819.3 935969 6542331.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4216817.2 0 0 0 0 0 0 0 894883.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4298255.3 3500368.8 1755191.5 1964832.6 1154735.9 0 1705869.9 0 0 586698.3 0 0 710028.2 0 0 0 1696891.6 2129238.2 0 2090598.8 1798427.6 1542789.1 0 0 0 0 2218557.6 3140003.1 0 0 0 1310425.7 0 0 0 0 0 0 14675923.9 0 0 0 0 0 0 0 0 0 1359681.6 1745082.9 0 218.9747_283.2 C11099 Fipronil M+2H Unique NA 218.9747 283.2 4 218.9842_291.5 7024919.3 40672856.8 56518643.9 63285028.5 4746722.5 5542811.8 5558390.2 5221045.7 2558238.6 3529355.9 3845723.8 3773788.8 3329374.9 3411653.2 3661705.6 3884859.4 3210981.4 3158517 3646214.2 4235682.7 3346781.4 2664042 2795547.2 2275886.2 0 69568572.4 119574114.9 7897841.5 4943558 5468530.2 3485544.4 3971999 4365851.4 3662100.5 0 3477690.8 2471635.1 3252119.1 3894860.8 0 2795427.8 4330494.3 2088812.1 2612765.9 2129090.6 0 0 3282810.3 24335772 43479857.9 111830521.2 93054544.1 111583039.1 80386546.4 6557359 3125965.6 0 0 2595623.8 0 2496697.2 0 0 2498227.4 0 0 0 2773363.2 0 3044794.7 0 0 0 2663275.9 52801314.5 25778751.3 5096462.1 3210737.1 2757585 2666470.3 0 0 3100409.3 0 2280854.8 2458363.4 1924888.8 1947018.4 0 2384204.6 0 0 0 0 2436354.8 0 0 20283218.2 27688733.9 48657957.6 80431527.7 89695687.1 38275652 7629030.6 1961236.5 1032520.3 1575506.4 2697040.2 1990664.1 0 1081892.2 0 0 0 0 1887636.4 209848.4 671892.8 0 817842.4 0 315913.2 0 22606105.4 3833301 1646614.3 2689144.4 1130919.7 0 1058331.7 1141571.9 0 0 1100459.9 1880924.2 0 1589138.6 2208347.3 1141385.9 388658 0 0 166906 0 0 1430543.3 32687845.4 64097559.6 87357308.8 101473559 18676245.5 2010914.1 2149805.5 0 0 467921.8 0 362296.4 96524.6 0 726495.8 0 0 420815.8 0 0 0 372269.8 0 0 0 0 0 39397494.8 14050025.6 2439503.5 0 1956997.4 0 0 0 0 0 290525 0 0 0 1573372.1 0 0 0 0 0 0 580342.9 0 20348296.1 14782666.1 65709756.2 63934883.7 75627384.7 71792347.2 7217795.7 961952.1 565441 0 0 0 0 0 0 0 668249.4 940360.7 0 0 0 0 0 0 0 0 30942771.1 89594929.2 7492963.6 0 191064.7 0 0 0 0 0 0 0 232439.7 0 0 0 0 0 0 0 0 17569679 25146781.7 53211606.4 518549.8 218.9842_291.5 C06747;C13748 Phenylmethanesulfonyl fluoride;Benzenemethanesulfonyl fluoride;PMSF;9-Methyl-7-bromoeudistomin D;MBED M+2Na-H;M+2ACN+2H Multiple NA;NA 218.9842 291.5 4;4 219.0088_47.1 1988591.7 2315230.2 3277528.3 2339457.2 13934677.3 1833909.9 7661646.9 152516.8 3417751.5 3768164.1 2580616.1 2298289.2 3413822.1 2713401 3314763.1 917710.8 2561351.6 4521139.1 7211953.7 2416342.6 2262440.7 5813252.4 6611927.7 1734144.1 8129171.4 3232077.4 791072.9 2340952 9576648 2959547.5 1987420 651125.4 4737136.1 5012933.7 4608720.6 1606777.8 3704396.5 8404565 9937903.9 3355640.6 4642038.6 2264108.9 11384476.3 1404538 2939872.4 2768848.4 11438306.9 10879081.9 3168972.9 7144806.9 5728066.9 2847886.3 0 3756825.2 9239043.1 1099949.3 3103714.1 1409328.5 2190583.8 1951103.9 1116367.3 4221494.7 2624555.2 3598143.9 5075136.2 1930733.7 999580.4 2346247 5900816.3 2768070.4 4524759.1 6871703.2 2798806.1 11664317.4 0 0 17586257 3163196.9 10280987.7 4435120.2 5184573 0 5288847.4 1522827 1901157.3 10581081.1 2189234.2 6117074.9 562061.8 2333227.6 5404245.7 2179313.2 4858803.1 3346703.2 5075965.2 7308208.2 5348457.7 4257400.7 1335876.1 0 0 0 2801686.8 4580772.1 8737799.4 5065289.7 10754425.7 4481450.8 2354250.1 5662727.5 2120619.2 3178806.6 10733947.1 4460424.2 2861796.8 2332513.8 2800203.1 1065988.9 6204649.7 1674645.5 1407506.7 2561613.8 8003135.1 1416885.2 10248394.8 12399141 3834845.8 2947762.2 2475233.4 7830736.4 4823800.1 4217599.7 1532538.1 5610853.2 2592961 0 2400019.5 0 3467976.8 1441396.1 1774671.4 8923923.9 15029368.9 1374395 4244369.3 9245436.2 3683668.9 2094878.2 0 0 3864529.5 0 2893696.9 0 6108137.7 2503667.4 2131455.3 7188081.6 2645075.9 592926.7 7277752.3 438228 2825322.4 5972771.6 4238234.5 3459242.3 2602520.1 5726830.9 5715338.1 1695335.9 0 2734806.8 11091536.4 1739334.7 0 650016.6 2644172.2 8447324.7 10616470.8 3856830.9 1965922.4 3498086.7 2234322.3 8743412 4063617.9 1182069.4 3439425.9 1806994.9 9369597.9 6120258.2 3237854.2 9585687.9 14928138.2 0 1943960.6 3601646.2 2274258.3 2159795.5 0 943157.9 4704047.4 0 1755313.3 3499289.8 2393215 2809913 8130252 2461321.4 1832620.1 5231429.2 15487806.8 12551324.6 2168725.1 8537385.1 4075658 2176833 5500729.5 4043843.3 5242491.1 12097377.9 2553151.3 3391551.4 3635528.5 4706704.7 2357559.2 0 2774749 7785051.9 2113302.7 7794259.6 3867887.7 1608061.7 2549283.6 3287494.4 0 1119730.8 10125909 6811823.5 2594590.7 9201581.6 2381582.4 2587847.2 4335573 2859500.3 1675766.5 1290133.3 1792197.1 219.0088_47.1 - - - - - 219.0088 47.1 4 219.0244_64.2 73279199.2 109296145.3 201299327.7 211602830.8 101092364 91694134.2 119483558.4 138863942.5 105805587.8 92930412.7 135395083 133736750.4 98501500.9 111427913.3 121369839.3 101417551.4 95273272 90475753.4 88128086.4 97426236.3 94965209.4 120101318.7 107414767.6 99287742.1 82466503.1 238098203.2 231901958.1 197616621.9 104193184.5 69823980.2 106134730.3 67669886.1 94990304.8 66346238.6 101870969.6 122170195.7 84641987.1 98455447.8 143611092.6 92061481.8 64902558.8 81379967.4 88693375.6 106094967.9 109156175 129451066.9 87868221.4 86195869.9 226572498.6 224199629.4 99862649.8 106832254.8 255966712.5 249078459.3 97442989.9 82139113.4 107964917.8 96185116.8 84762459.8 122236330.9 85918156.4 98299451.8 117779921.8 120743170.8 111668613.2 102897251.2 81950464.2 129127630.5 83588316.4 92166215.7 85258566.4 101251025.2 86222272.4 82723741.7 239906527.5 236233912 107093204.4 122787652.5 99225579.9 106228843 97509608.6 90707649.1 97405281.8 122132438.1 101067132.9 124310584.3 95317311.6 99749412 99753935.7 115485957.6 115398525.7 88848017.8 142610547.9 79885522 89433475 125015055 99637104.5 201641307.5 207489976.9 99775570.9 103854990.9 212265196.6 210114853.5 131792009 84077862.6 118813768.7 102537709.6 103245152.8 82811112.8 95219484.6 123445368 136499005.5 111496968.4 121284340.6 93741383.8 101796560.9 89575662.4 142302866.9 118678006 85739103.3 122376722.4 104877505.2 88462653.3 209180348.5 101402854.4 84655462.8 76826027.5 88276429.9 131679615 136028478.4 126165287.2 95248713.9 107309846.7 112747545.7 39362745.1 128137015.3 94126276.3 38032299.1 106424875.3 115852245.6 119130832.4 57740236.9 136745734 119667181.7 108389927.7 121930530 271091775.8 259577440.4 135809121.5 94360584 237818315.8 144646944 119032509.3 135182796 90141302.2 98078464.3 60216137.7 153265394.7 110153729.7 53220842.9 89381266.4 101291617 94867109.1 92989041.7 74972112.9 114534810.9 86275025.5 100470457.3 143836689 113064757.8 143170575.4 112893486.7 128874722 263225354.4 184126874.3 115693974.4 89069795.2 159219562.9 111945426.3 70727933 109398943.5 78411474.9 79941201.2 73136416.2 155570568.6 75151652.2 100153890.1 117966537.9 105022306 90214700.2 112215535.2 151916974.7 98858970.4 106822975.1 110967888.8 90594060.1 268760333.5 160337691.5 100588407.6 93059031.3 218322710 208077043.9 101693678.1 102113617.4 98480819.8 122164942.9 123648675.7 132337528.6 157334848.2 86296133.5 111070159.3 63827907.3 110429587.2 150092168.1 116367585.4 125712757.4 123994492.8 121882953.8 91851184.8 81404884.3 54719634.4 109805848.9 235602805.8 232811798.5 109870385.6 122029403.5 118828044 146014636.8 80321514.6 75151983.4 97359958.1 126562788.3 79462959.5 67317033.2 48784549.6 91537973.3 106899395.9 160322328.3 97690706.8 88343982.2 125699144.7 86719167.9 74747746.5 198872225.9 198174042.9 88394013.4 80682206 219.0244_64.2 C00493;C04045;C04236;C07456;C16588;C18307;C18312 Shikimate;Shikimic acid;345-Trihydroxy-1-cyclohexenecarboxylic acid;3-(34-Dihydroxyphenyl)pyruvate;34-Dihydroxyphenylpyruvate;(2S)-2-Isopropyl-3-oxosuccinate;3-Carboxy-4-methyl-2-oxopentanoate;2-Oxo-4-methyl-3-carboxypentanoate;Isosorbide dinitrate;2-Oxopimelate;alpha-Ketopimelate;2-Oxoheptanedionic acid;2-Methyl-3-oxoadipate;4-Methyl-3-oxoadipate M+2Na-H;M+Na;M+2Na-H;M+H-H2O;M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=JXOHGGNKMLTUBP-HSUXUTPPSA-N;NA;InChIKey=HIIZAGQWABAMRR-BYPYZUCNSA-N;InChIKey=MOYKHGMNXAOIAT-JGWLITMVSA-N;NA;NA;NA 219.0244 64.2 4;4;4;4;4;4;4 219.0716_68.4 49815692.8 2542826 1668255.1 1977837.5 24760.8 5338954.2 10334983.5 4242000 6880486 7860638.1 5156476.4 4167001.3 2425342.5 4157422.6 3771411.9 0 3112634.4 76310.7 2818952.6 2616661.8 7268521.4 8257010.4 7748379.3 1454511.2 1317006.3 1069396 944786.2 0 8111729.8 6200105 3603711.3 4207018.3 3004498.3 5432995.4 4760279.5 2256486.5 859904 985498.5 0 143940.9 2511273.7 2474287.4 3674801.4 0 3269055.9 7669483.8 773890.3 0 0 1399270.6 2077581.2 6317692.9 0 3666465.6 4869796.8 5937929.8 309779.5 4965008.2 10204734 3416399 4196249.2 3219604.3 8317489.1 7679562.9 4705160.9 2211810.2 5737942 963290.8 10288449.4 2784912.1 1903346.7 4074089.7 0 1668914.9 2051472.7 2644716 5669134.5 5597568.3 7845755.2 1487258.6 3647393.1 0 3884737.1 0 1906458.1 4446267.9 9807517.9 1782939.4 0 1176793.8 2665365.1 0 1206329.8 2344234.5 3776233.9 0 6218113.5 4517368.4 1680955.1 4066295.5 1949039.9 1247278.3 1178910 4294944.2 1356596.5 1379513.8 1534832 2061819.8 1990886.5 1492872.9 3678048 2798997.8 2849790.3 2825603.5 1446496.3 2598441 3275987.5 0 0 3366897.9 3164583.6 1993160 1787591.5 983053.8 1011167.6 861842.9 4799974.5 57356451.3 0 953789.3 2323297.4 8603206.4 965992.7 2494607.8 36916276.6 8351052 871631.8 2616867.3 3520339 2531058.8 0 1290385 0 0 2309514.4 1429517.6 2294018.3 3191814.5 2677713.7 0 1281808 0 30659555.1 0 0 0 0 1695992.6 0 20614768.6 0 2595094.8 0 574546.3 1783849.9 1861301.6 0 1225463 1255170.1 0 0 4308132 784780.4 0 0 2048680 957473.4 1531601.3 1344237 0 1785877.6 0 42595563.9 1932173.3 0 1824087.8 0 3818736 2045908.5 0 2555179.9 1913080.3 2119229.9 1330556.4 3228504.9 29922466.6 1441796 749395.7 1407929 1625250.8 718334.8 2768191.1 2604958.7 2491430.5 1417400 2957616.7 1113735.4 1993918.7 3409872.6 885847.8 1705532.1 0 3770333.9 1252133 10554274.8 1034511.2 5071208.1 2150590.4 536480.6 0 1365078 1580286.7 1146058.4 1574960.5 4073155.3 0 2037975.8 10191096.2 36650334.7 41897036.9 859207.1 1982304.9 41863340.3 2215201.7 0 0 2611699.6 0 536644.9 671562.8 1027309.2 979819.4 1300653.4 686212.9 602459.9 1021104.6 966886.8 219.0716_68.4 C07952 Chlorpromazine hydrochloride;Chloropromazine monohydrochloride M+2ACN+2H Unique NA 219.0716 68.4 4 219.0828_85.4 6241043.7 3197967.1 8281408.6 5250295.6 2413281.9 3660395 4956312.6 4432426.1 4063811.1 4029272.6 4635583.7 5075961.8 3520193.2 4708229.3 3657475.6 4202959.2 4161141.1 2420072.1 5411284.4 3445822.8 4247882.1 2196199.8 2984628.5 6830304.5 2562402 4829475.8 6651750.5 0 2451702.7 2785616.2 4463414.1 33011500.9 4604380.8 57935728.5 3806443.4 5666372.1 6185248.8 5959761.9 3991021 4146330 6471396.5 3288616 2946950.8 3406582.3 5511679.7 3184578.3 4047657.5 3688331.3 7140344.8 4827845.4 3039929.6 2965767.2 5890836.9 7271681.9 4401814.4 3718784.5 4222097.3 4904396.6 1804507.3 3930926 1794269.3 4490955.9 4103332 5158109 3918581.9 5495207.7 4228576.9 5613745.1 1483265.1 6012846.7 6005303.4 3258831.6 3620222 3186316 7305509.1 7196236.5 4484010.8 4592500.1 4609757.4 4510757.7 4641371.8 61266555.1 3725651.7 4520578.1 4367022.4 5049826.5 5504082.2 3883836.7 4051251.5 4773275.6 4406354.2 6103012.4 2027256.2 4437681.2 5247952 4824912.3 4920692.3 6248182.5 5314978.2 4496077.5 2507802.3 10247963.1 6008216.3 6088560.6 5669813.3 7143796.7 5680165.4 3213846 3043786.9 3559358.3 4715547 4173991 3696238.6 3090106.1 4590133.1 4244965.7 7083485.6 13581722.6 3652689.4 3597042.2 4783571.7 8799035 4078552.5 7087981.3 5359371.1 0 5688140.9 9382174 6763882.6 6159771.5 9066783.4 2870023 4656929.6 6049606.7 7003544.4 13523735.1 10323239.2 10244589.9 6236489.7 5775271 4820686.4 3021508 2643684.7 7185402.8 4755080.3 2263885.3 8272539 8767018.5 6686997.6 2158049.3 4761905.6 2848942.3 2156340.6 2897595.1 2258726.2 2792523.9 3251766.3 3738735.9 3096285.8 3269496.8 2621576.8 3518124.3 3471476.3 4117955.1 3696292.4 3342156.5 3229117.6 2993756.3 3972446.1 3698171.1 4737798.1 3449326.9 3280285.1 4424616.6 3055879.1 5017133.3 4264737.3 2843112.4 3656114.7 25086078.1 4093199.2 25992929.1 3617848.7 26688049.5 3385030.2 29611842.2 36898751 4366314.5 33540011.1 3938011.3 3734274.9 4088224 2993082 27618239.9 2551245.6 3752522.3 4155087.2 3338292.8 3030016.2 2629471.8 3901423.3 4604475.2 3402447.6 3280526.3 41611331.2 3891575.4 3949641.9 3986772 5189403.3 4350657.3 3081241.4 42281257.2 2604196.3 4491080.4 3724746.4 4337742.8 3650289.3 3785609.8 4269556.8 4363391.4 4534776.2 3556335.4 4497931.5 3843622.2 5258552.7 4045818.1 5138741 7876814.9 5571139.3 3345496.8 2815482 1345199.8 4174007.1 38886640.9 3900003.1 4344808.3 3450289.1 4470884.6 4776901.5 3554504.3 3242644.1 3446784.1 5056309.3 4287378.5 3849084.3 2679275.5 4360613.5 219.0828_85.4 C00852;C01527;C01716;C08996;C09165;C10505;C10988;C17147;C17869;C18147;C18249;C18255;C19895 Chlorogenate;Chlorogenic acid;Caffeoyl quinic acid;trans-5-O-Caffeoyl-D-quinate;Scopolin;Ketoprofen;Biflorin;Chalepensin;3-(alphaalpha-Dimethylallyl)psoralen;(R)-4-Methoxydalbergione;Fenvalerate;Pydrin;Neochlorogenic acid;trans-Neochlorogenic acid;Neochlorogenate;Sanggenon A;Esfenvalerate;cis-45-Dihydroxy-45-dihydropyrene;cis-45-Dihydro-45-pyrenediol;trans-45-Dihydroxy-45-dihydropyrene;trans-45-Pyrenedihydrodiol;4-Methoxyflavanone M+2ACN+2H;M+2ACN+2H;M+H-2H2O;M+2ACN+2H;M+H-2H2O;M+H-2H2O;M+H+NH4;M+2ACN+2H;M+2H;M+H+NH4;M+H-H2O;M+H-H2O;M+H-2H2O Multiple InChIKey=CWVRJTMFETXNAD-JUHZACGLSA-N;NA;InChIKey=DKYWVDODHFEZIM-UHFFFAOYSA-N;InChIKey=XTZWWMZDVUKEDJ-SPEJKDPOSA-N;NA;NA;InChIKey=NYPJDWWKZLNGGM-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA 219.0828 85.4 4;4;4;4;4;4;4;4;4;4;4;4;4 219.0976_70.9 3361254.9 984801.2 1126749.8 1125272.1 3749336.3 3766371.2 4237079.6 6621201.4 4150665.8 2474813.4 22029174.9 2830375.4 4835623.5 2717670.8 3864585.7 2303253.8 5186047 5032498.7 17866074.6 6370084.6 3317423 9034451.4 4542450.9 27064034.3 3997372.3 1433246.8 1248639.2 1439827.5 12515809.2 32153817.2 5154816.4 6715137 12251875.2 0 2926582.6 20681682.4 25234216 2693757.9 3998277.1 3591410.8 1399731.4 1254059.8 2344785.3 3501547.6 2395990.3 6889183.4 5226278 3922027.5 90959.6 446292.8 1708767.7 3289481.1 4118870.6 4099620.2 4106514.3 3667550.9 3957345.2 4263620.3 3494442.8 7827107.5 7957701.9 41606653.5 5537098.6 4201601.5 8121669.9 4261130.2 9478824.2 2819304 4248234.7 5391389.5 28396588.8 2794904.3 4996829 5615202.9 3195109.9 4211794.3 3350017.1 6589860.2 7448366.5 6134697 29666151.3 5341177.5 6159120.8 4196190.8 2869051.2 8753772.9 2891651.6 3299752.2 7557838.3 1601462 4356144.2 25460890 2413116.1 3961437.4 4007635.5 7229163.5 2887768.7 2449757.4 2184487.7 3207415.5 1234027.6 584143.7 600735.2 2881587.3 4470326.7 2045243.9 2524134.4 4551965.1 4573913.4 6710815.5 6496689 4618644.5 7803265.7 8069765.4 38720261.5 2585947.9 15645235.3 12083804.6 7295378.8 1973890.3 4867640.5 28126225 3612607.1 305460.8 1445757.6 6990416.6 14388292.2 2895495.4 19259248.3 2159820.1 1340377.4 11604111.6 4568463.6 4073022 304495.9 14901249.9 265982.7 1358540 2171170.4 7065206.4 8353846.7 2897728.6 4727224.9 1775354.3 7816360.4 11873374.8 1913175.9 2533432.6 4736982.4 1457873.7 4534727.4 0 4710492.5 8988211.1 2330688.3 1500615.2 1917412.5 3352638.4 1544532.8 6528077.7 3218099.7 5920655.2 18821102.7 1794842.8 12548226.3 4468853.6 3647012.6 3844533 11585258.4 6262562.9 0 4590718.2 2355864.6 4056079.9 0 15079638.2 43552449.1 11276998 4525028.7 7977600.4 11327160.3 2587493.4 0 3294161.1 5057049.3 2724914.3 0 2817773.8 4769496.8 2953488.6 5516059.1 4942474.5 7114640.7 7634427.6 3151273.6 3693446.7 1249956.6 617447.2 1325448.1 1828331.1 1457131.2 1387906.3 6365162.8 4807699.9 4517967.3 7138113.3 8736822 6354267.1 5271840.5 39664478.8 6259968.1 6315685.6 5489613.5 8808009.7 6220092.7 7208887.2 5191639.4 5148399.9 3250295.4 4656030.5 6204169.4 8616219.1 2207769.6 2025480.8 6475947.9 9671806.9 25353459 5354846.4 3966514.2 8132967.6 5519912.5 907208.6 2551636.5 2438375.4 0 3537047.9 2694654.1 5448480.1 29438272.9 4087233.1 2538870.6 2913769.9 2649985.2 523490.4 356724 380441.1 635079.2 219.0976_70.9 C03738 gamma-L-Glutamyl-D-alanine;L-gamma-Glutamyl-D-alanine M+H Unique NA 219.0976 70.9 2 219.1381_19.3 287230.1 5494172.1 5123049.5 4180403.3 348383.8 1901784.8 1126384.3 0 1343579 2525694.5 6579653.8 605852 642851.4 331933.5 616192 0 292675.9 1056235.8 3438543.6 421502.2 3454864.7 681359.2 371449.9 3641295.8 819533.5 6342277.2 7421075 3041420.1 0 6307994 320398.5 823989.9 3283573.9 1294636.4 716114.1 3572469.9 3203550.4 391454.4 305679.2 342788.7 958254.8 1223591.5 625890.9 766776.4 2347836.6 1638218.1 779971.8 1217356.7 3052385.5 8123373.6 5496890.9 5573052.3 4780031.9 1197640.5 0 0 35469.1 0 0 1981961.7 799246.2 3914144.1 330393.5 1429620.7 0 868965.6 1480793.2 651584.8 149273.3 2066973.3 3087651.6 768510.9 2269608 0 8883428.7 6325726 0 2183562.3 2420389.2 901883.8 3560594 1531167.1 0 0 1538600.2 502044.1 1134195.2 0 0 2682076.5 1073135.4 4809384.4 683638.6 0 0 513755.8 550514.4 3660620.2 2717023.1 6912371.9 6860136 3449813.2 0 1998011.2 542083.3 688812.8 1244427.6 0 1494179 759175.5 1619812.9 3657238.7 1149425.3 2247446.6 5295064.5 651555.9 4364086.4 4785762.5 348794.4 0 548390.4 5258500.4 887778.2 3744514.6 603869.4 687550.7 0 892438.9 1545755.1 97363 0 1983908.7 779920.5 742188.5 13237.5 0 1451006.6 157666.4 2644715.8 3435960.9 0 0 286038.4 0 0 0 2304999.2 0 8990744.8 6589522.3 7632918 4320023.2 6503857 2061981.3 387918.5 0 0 0 0 1317648.8 0 1744342.9 1448700 0 3146128.8 0 0 0 2859898 532227.8 0 133140.5 0 6009881.8 770095.8 3752071 3780672.5 0 2414615.7 1917962.5 1850189.4 306901.5 343094.1 596987.9 181046.3 784653.8 539643 0 433207 1342658.6 1391328.9 3056795.1 3854756.3 1095518 817772 959667.3 3247186.8 0 7007637.6 5283160.5 9197468.1 0 1734589.5 2383018.3 621102.6 1363355.8 986432.2 0 0 2798752.2 2740820.1 0 2682402.3 683554.8 0 901841.7 3276454.4 2119020.9 777583 851038 2014936.8 168398.4 6764965.3 5468108.2 2508834.3 155279.4 4407731.1 1597993.2 681072 0 402312.8 0 440921.8 1009190.8 289513 150443 1069364 190236.8 3503835 110102.9 737220.3 1632831 212617.3 4006380.9 6177435.8 4594132.3 0 219.1381_19.3 C03805;C11335 Stearoylglycerone phosphate;NNN-Trimethylmethanaminium chloride;Tetramethylammonium chloride M+2H;2M+H Multiple InChIKey=GTPATKZCXDKGQS-UHFFFAOYSA-N;NA 219.1381 19.3 4;4 219.1407_297.3 0 0 0 363424.1 98586.5 253903.5 136255.8 0 0 142697.7 0 0 0 0 0 0 389004 0 0 100905 84616.5 94015.2 0 0 0 1214184.7 1498132.3 0 104413.4 0 93898 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289885.4 300475.8 0 795292.5 540836.5 2486990.2 2879200 206896.2 0 195596.6 178374.9 0 0 18066.4 15151.6 31915.5 0 0 16379.4 0 0 18043.5 0 0 0 0 36630.1 1673435.2 2019082.7 227791.4 0 0 21717.9 0 190511.2 17311.1 98801 0 0 18065.8 191841.3 60912.9 0 91418.3 0 0 14996.2 139919.3 0 16920.5 706435.7 920133.2 474368.3 639544 1466745.4 1509146.6 127901.1 0 0 0 0 0 0 0 323166.6 115315.1 0 117092.9 0 218595.7 0 0 43609.9 299618.3 0 0 1144773.8 0 0 0 0 0 0 50523.8 0 0 0 0 377582 0 158926.8 0 0 0 46718.6 0 0 0 0 1946811.8 2245289.3 1339134.8 851798.8 2128257.4 639124.2 0 0 0 0 0 32760.2 0 30222 0 143372.5 0 227116.3 0 0 0 0 0 0 146673.4 0 0 2531099.6 233864.7 0 0 0 0 0 0 0 0 0 0 0 0 0 397017.4 0 318161.7 0 0 0 0 0 709897.4 0 0 518743.3 1477608.5 1364331.8 0 0 0 0 0 0 0 68626.2 145239.8 0 150686.8 0 0 0 0 0 0 0 0 0 2089643.3 2122035.7 210339.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 627979.8 558470.7 337335.1 0 219.1407_297.3 C11335 NNN-Trimethylmethanaminium chloride;Tetramethylammonium chloride 2M+H Unique NA 219.1407 297.3 4 219.1409_35 8999934.4 17043179 7574100.2 8259786.1 13372398.8 15890583 12384016.8 17284465.3 8005353.7 4389066 16463696.1 9231370.1 14522522.8 10026545.8 8890724.4 12186922.1 13153946.5 16213495.9 11371517 10321631.2 5963411.3 8473339.4 11610403.6 19073444.7 10461194.3 9021685.5 8769077.4 12051598.9 10822196.8 17026768.2 14872688.6 20376018.1 13008270.5 5962848.9 13567346.9 11907373.3 17819194.2 9932182.6 22315747.3 14467970.1 10021351 11143470.3 9192455.3 9217386.1 4643294.5 14788702 12057503.2 19010939.7 9208073.5 8677254.2 17547163 14402215.3 9803643.9 9975603.4 14319102.8 9184282 9126626.3 9300987.9 10028737 23530395.8 12332215.9 23155259.8 9363078 13865996.3 12155980.5 11676552.6 9538523.3 12782720.5 9509241.5 13063676.5 22160897.7 13931521.8 11368725 8488783.9 8856070 9037930.6 14131760.3 12375603.4 10343914.4 17538334.8 5763042.4 17705962.8 16674201.2 11612105.6 17179759 8719531.8 14708577.5 13260428 23767943 15676631.1 11117978.5 6942181 12187154.9 8341205.5 12185070.3 9229023.5 12782848.8 8026998.7 8297855.6 15017786.3 15400080.1 7800752 8115613.5 13552799.2 9392046 9816070.7 15863580.8 13602778 6275519.1 15604513.5 17256385.6 14522820.3 16488855.3 11287010.1 15804794.4 5274395.2 16422112.6 15311644.4 10845864.6 15658887.2 11332431.6 15256382 10262347.8 7657763.1 6179578.3 9302134.7 13490787.8 9521930.2 11996992.4 13625134.6 12893839.2 14350208.6 13701989 13694877.1 13564949.8 11746500.2 14798637.8 4807765.2 15254402.7 5260967.3 12552030.6 5908484.1 12485656.8 10527830.1 10516727.8 16510067.7 11214035.3 11926041.3 25679728.2 18319808.1 13925177.6 3508260.4 24391211.9 15886858.1 11331494.5 9033640.5 9282457.8 13448181.9 18719009.1 10182257.2 15383459.4 10268131.8 6821752.5 9486275.7 18939222.9 11264469.5 10877783.9 6075038.2 11035787.8 10254244.7 9569760 10206495.7 15149390.8 18827145.9 5017403 17110671.8 9963037.9 11413079.4 12433800.4 10884669.2 10426128.7 9745004.2 7873648 14297387.9 13342494 16529026 13955034.7 11112783.1 11715919 9978125.9 9404524.8 17514152.4 18070460.6 12768679.7 14209920.7 8778599.3 9984924.7 11390864.8 18198918.6 16788129.8 8337049.5 8390849.8 11603755.3 13845536.2 19431776.5 11607057.5 13089493.6 12629101.6 13372794.7 15210672.5 9652495.6 9810399.3 11004228.9 12890987.4 14111205.9 10153939.7 14040025.8 12193120.1 6322567.9 20432442.7 8408313.8 12346292.8 9100272.1 8806432.5 10824651.9 19688151.5 12541013.2 14286767.9 12578506.2 20187456.8 10933312.8 25185545.7 4896277.1 13624822.5 10911292.8 7891001.6 10755999.4 20001544.5 14368076.6 11359605.4 17005113.1 11702181 7535156.4 7417541.8 7005159.6 15090191.6 9849104 219.1409_35 C11335 NNN-Trimethylmethanaminium chloride;Tetramethylammonium chloride 2M+H Unique NA 219.1409 35 4 219.1744_25.5 1901890.6 1553390.2 924893 1397350.2 3535811.5 2386629.2 1805416 13940127.1 3328875.1 2019651.7 10108610.5 1242164.4 2952226.2 3474878.3 2014491.9 3397226.3 2663809 7842980.3 12713019.8 3762360.9 4290977.3 1997813.1 1665721.3 4160148 4451203.6 1047780.2 3821347.6 4653418.2 2435799 14361005 5069724.6 18640477.2 10233693 3051535.3 3475315.7 4714599.9 6221497.7 5647278.9 2499689.5 4362148.5 4063788.2 6599761 4486593.8 4333194.9 3010631 1632167.9 6248159.9 2020029.7 1092744.8 1340113.2 1509897.9 1007992.6 946874.3 967974.6 7001907.9 8238236.6 3646882.7 3448543.1 2250889.6 3490652.9 9397825.2 4966985.3 2338981.5 2296055.9 3880194.4 4855958.6 3015362.9 2671068.4 5431361.8 4016544.1 5483673.8 3326508 4093916.6 5421308 1158829.1 1337973.2 2254278.9 3775471.2 3788591.1 4369098.3 4859970.6 4325488.1 2111633.5 2245497.6 3143441.1 3822314.3 9977869.1 2622197.6 4455167.3 6989927.4 1430165.7 9091737.9 4102467.4 3041904.8 4031408.1 4053793.2 23041416.5 1029744.1 955216.5 1640636.5 0 0 0 2332930.2 7056116.5 2596781 2601538.8 3391658.7 6927287.6 3428376.5 2726623.3 5272339.5 5854449.3 4060038.4 8152675.1 3010099.8 7792230.7 6421600.1 3975264.7 4867097.6 10305406.2 11459656.1 2435281.9 0 5610901.2 10453375.8 3624521.9 3005496 4215682.8 2451830.5 1869384.3 5819378.6 7650345.4 8706247.6 5064982.6 3482697.3 2863536.9 0 7638956.7 6823785.8 2240258.8 8009397.7 14875254.6 2074465 3137137.2 4693582 0 0 1096759.8 577766.3 0 0 4289383.2 6174074.3 740800.1 3446898.9 8229437.4 4554174.6 2659036.1 3780031.5 3074300.4 2699575.9 3828253.3 7380086.3 6901658 2552012.2 5241845.7 16639202.2 5340384.9 4269702.7 2966367.6 2265760.3 1710788.1 0 0 8104499.5 5924020.8 1874425.5 6947541.5 3219539.2 11305757.4 3161776.7 3841766.5 3520501.6 16710898.9 5052886.2 2851056.9 8565703.1 2290133.2 5467578.4 3292239.1 4119967.3 6237234.9 9821742.5 7719164.8 1811968.3 0 3493384.1 1675795.8 1483507 1386001.3 1527778.2 3552912.2 3413190.2 2280137.6 3273289.2 6407918.9 2884970.6 3139464.3 3503257.4 3858815.7 3661515.9 6493625.1 3688687.4 5290968.4 2991726.5 4210164.5 3620496.1 5255838.7 3924462 3971893.4 5473888 1580713 1529708.9 7248181.2 3458504.7 6023846.4 3778147.1 3756876.8 8728653.7 5094452.7 28084433.7 4225389.7 5275125.8 3424363 5087054.8 7966116 3686583.2 6114038.4 3644003.5 4180597.3 4252221.1 3119870.3 1674439.4 1750906 2620852.8 3682883.1 219.1744_25.5 C09729;C09730;C09737;C09744;C09745;C09938;C16779;C16966;C17090;C17494;C17501;C17914;C17954;C19677;C19939;C20262;C20308 alpha-Sinensal;beta-Sinensal;26-Dimethyl-10-methylene-2611-dodecatrienal;Solavetivone;alpha-Vetivone;beta-Vetivone;()-8-Hydroxycalamenene;Dendrolasin;Germacrone;alpha-Cyperone;Turmerone;Cyperotundone;Cyperenone;Nootkatone;Albaflavenone;Germacra-1(10)411(13)-trien-12-al;Pentalen-13-al;Zerumbone;Artemisinic aldehyde M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=PFSTYGCNVAVZBK-JQGMZEBDSA-N;NA;NA;NA;NA;NA;InChIKey=LZBXPXAOYQVZEC-RIYZIHGNSA-N;NA;NA;NA;InChIKey=NUWMTBMCSQWPDG-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA 219.1744 25.5 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 219.2108_25.3 1072558.4 0 0 0 3256059 1933252.2 1487477.9 1185124.8 2419525.1 3067068.1 2227506.9 1296293.4 1523350.1 0 4571408.3 1361253.6 993460.3 2247361.4 11065327.4 2957355.5 2351783.3 493801.9 1794826.8 0 861512.2 0 0 0 3519335.2 3800417.3 2388280.9 1605959.4 1436396.9 2575119.6 2315773 0 1472285 1054636.4 1546982.4 1297949.1 2012355.5 1896450 3010032.6 3388799.8 1529541.6 1309097.2 2574795.1 2094110.1 0 0 1367743.7 0 0 0 0 0 1309567.4 0 2966465 2466566.6 1924199.2 5552327.9 944014.7 4019067.8 0 2707280.5 2028457.4 1408512.6 1906351.1 750283.8 2084366.1 2100265.6 1218668.3 1500294.9 0 0 0 0 1558965.3 1720462.3 1974847.2 2095113.4 2597936.2 1353513.9 1423115.8 1405766.6 2261748.9 1669609.6 4061170.8 2077590.8 11137875 2453978 1321283.2 2158137.8 1585698.5 1744671.4 1584503.1 487310.1 0 0 0 0 0 3239263.5 5522564.1 203346.3 1791964.3 628718.3 3005334.3 1516957.9 1395497 1452067.6 3504612.3 3015370.5 3459908.5 1314086.1 1983731.5 0 1742064.2 1775506.1 0 1801803.1 2039784.4 0 1565080.2 2513945.8 0 1784626.6 0 0 782337.9 5592583.6 1427167 1086423.6 2543867.8 4154565.8 0 0 3490643.1 2492168.1 953514.9 4259161.6 0 0 3669389.4 2560115.6 0 0 0 0 0 0 1393687.2 0 9976362.2 0 2903533.5 0 1376132.7 2185570.2 1482363.5 0 1403114.2 2299373.9 0 0 0 3036268.2 3090848.6 2036300.6 0 1371278.3 0 0 0 0 1679437.2 3879545.3 2128031.9 0 4116005.7 0 0 1487785 1803453.6 1491033.8 0 0 199354.3 1518212.4 1101560.5 4291934.8 1740101.4 2056994.2 1765345.5 1872891.2 0 0 0 10817656.3 0 0 1755596.6 1881809.8 1172637.3 1868955.9 1845187 1200770.2 0 1816344 3221572.5 0 1034209.7 1753785.4 2553623.4 1840367.9 2814401.4 1565324.9 1903400 1317164.9 1728682.3 2229176.6 0 0 2207108.9 2782538.1 0 2096662.4 2041634 0 2376819.7 1069827.5 704189.6 1253542.4 0 1702360 0 752828.7 0 1898268.1 0 1321645.6 4057294.8 0 2518791.4 5798171.6 2645477.2 219.2108_25.3 C20700 (EE)-4812-Trimethyltrideca-13711-tetraene;TMTT M+H Unique NA 219.2108 25.3 3 219.5688_103.5 931925.5 0 0 0 642177.6 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 507822.5 921895.6 0 582596.6 992251.8 0 0 0 0 0 0 0 0 0 0 868183.9 743095.5 0 0 497402.5 724131 0 813456 801486.4 497637.9 582975.7 536616.2 0 0 507777.8 566248 0 0 0 730366.1 0 427539.6 405449.7 0 922871.1 0 0 542290.4 0 0 0 825082.4 0 0 575127.1 0 0 282144.7 826376.1 0 0 0 0 0 0 0 0 0 0 0 0 626634.2 418873.8 0 0 0 0 0 0 0 0 0 0 0 827904 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 628990 0 898419.1 0 450001.6 0 0 698945.8 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 631417.2 0 0 0 0 0 0 0 0 0 0 0 324825.7 0 0 0 0 0 558273.4 0 627577.6 1043758.4 561603.5 781175.7 0 512800.1 0 0 0 0 0 0 813223.9 615244.8 0 0 0 525898.2 0 0 0 0 0 0 0 0 0 599113.5 0 0 0 0 0 0 0 219.5688_103.5 C13973 Methicillin sodium;Meticillin sodium;Sodium methicillin monohydrate M+H+NH4 Unique NA 219.5688 103.5 4 219.6483_26 1361974.4 1998526.2 0 3412446.8 3378981.3 3397619.6 4568036.5 5308485.7 4083853.6 2172932.3 3553908.3 4719829.3 4205944.7 3761441.9 4002117.7 4471243.5 4673748.2 4035416.2 4016206.5 4726307.2 3809590.7 4684952.4 3823350.6 4190513.2 4851690.8 1163346.1 2665873.5 4274221 5232786.6 4237155.9 4399229.6 3929024 2699415.7 5089776 3843549 3395429.5 3562265.4 5634715.5 4527980 4425854.6 5166571.7 4529714.1 5905962.7 4308115.9 3068604.9 5748054.9 5358593 4822440.5 1932249.1 3151265.7 3987810.6 2917737 3550312.6 1423536.8 4222426.2 3942846.2 3541376 4034082.3 4500856.8 3761626.3 4058268.3 4420922.7 3561956.7 4079577 4166577.4 4706847.8 3604246.2 3744024.6 4783982.8 4476994.7 4550661.9 4723127.3 4628964.8 4972916.1 2822304 589898.7 4746617.1 3258786.7 5445235.5 4559307.6 3673970 3401502 2526649.2 4921278.4 4556942.3 3653735.4 5251152.2 6128565.5 5271139.2 4548447.1 4388883.2 4313340.1 5057598.7 4862477.4 3406099.2 4971836.2 3289738.2 615014.8 1130256.4 2073813.3 947193.1 746824.4 531480.3 3561314.4 4041804.2 3793545.4 4570711 4680885.5 3149338.6 4916722.6 4912533.2 4112862.4 4728147.2 4080644.8 4892295.1 4884114.4 3432962.5 4196795.5 4634654.7 4608368.8 4681230.6 4060929.3 4641222 535141.4 4816119.4 4421222.1 3038417.7 4408145.1 4473894.8 4128993.9 4409368.4 3117044.8 4730115.8 3588766.5 4940218.1 4493950.9 4173172.4 5051139 5123621.5 4450979 4390771.4 4977454.9 4053951.7 4696222.1 4368201.3 4409482 1498677.7 4146981.3 1654434.2 978950.3 634447.8 2569799.7 4508184.1 3720751.8 3376025.4 3297734.6 4807326.4 4722086.9 4598388 4376403.8 5618040.1 4381037.4 3690600.6 4700502.6 3726272.7 2511889.9 5109241.9 4511409.9 3290642.5 4573594.6 5057278.2 4839169.2 4314698.8 1817171 1457214.6 4625642.1 4429265.7 3844629.3 5082862.6 4668373.5 4187495.9 3467789.9 4590916.8 4937767.4 4185296.1 5081759.9 3879042.9 5445865.6 4529564.9 4858746.4 4007397.2 4837571.4 4787697.9 4702389 5110888.4 4719486.1 1488619.1 1746251.7 2347982.2 3605649.6 729080.3 1143482 4285484.8 4342159.5 4762520.8 5224373.8 3317669.9 4814311.8 4715312.5 4298813.6 4679965.9 4525178.6 4617905 4644188.6 4479159 4245499.5 3224727.4 4674750.9 5105500.4 5029279.2 4655060.2 5261153.7 498197.9 2275264.4 4200335.1 3887897.6 3530110 4003988.6 4365850.2 4923064.3 3861459.8 4934227.5 4125653.8 4858307 1439044.9 4595309.2 3583361.3 4160664.7 3350213.9 4811527.5 4593002.6 4650019.5 4145095.2 1910176 1936759.7 1821824 4368572.2 219.6483_26 - - - - - 219.6483 26 4 219.6483_284.2 770637.9 2288367.6 1782148.7 2156177.3 1698771.1 1781389.3 2173787.5 1141613.1 1796201.2 1978022.4 1706232.6 2107062.9 2116907.2 1776241.4 1886506.3 1609365.8 2317684.9 1908226.2 2474890 2545289.2 1766801.1 2238635 2019831 2153938.8 2294478.7 1672337.9 2299717.8 1884287.9 2461108.2 1954487.6 2407309.7 1581109.5 2359272.3 2703206.2 2395341.3 2469603 1744341.9 1891321.3 2390164.8 2151872.7 1944598.2 1525779.9 2219001.4 2273501.2 2273765.2 2768087.9 2390589.6 1990070 2843885.8 2135289.3 2167430.4 2576184.5 833344.4 916597.4 1808918.5 1989511.4 2183773.3 2263620.8 1807098.5 2366001 2062874.4 2005206.5 1995352.1 2485679.2 2648624.7 2452793.7 2260435.8 2208449.8 2016164.1 1546659.4 2531593.3 2407907.8 2435937.8 2453120.1 1774376.3 2361245.5 1617856.3 1931094.2 2133533.6 2374001.8 1682289.2 2168272 2073406 2277296.4 2481139.2 2313695.6 1908069.5 2091209.2 2653426.5 1690657 2053605.9 2349840.3 2467675.1 2410546.5 1624667 1870712 2107497.5 2274572.4 1886049 2358744 2230357 1588674.3 1425447.6 2548004.6 2317113 1400889.3 2119936.2 2087809.8 1990556.6 2181428.6 2321485.6 1849779.5 1673901.9 2194623.3 2181728 2184428.6 2221878.7 1335886.4 1963377.6 2425181.5 1163003.6 1927979.2 2454939.9 2148546.6 2151760.9 2295122.7 1602247.6 2056046.6 2598300.2 2186304.4 2481659.3 2523740.8 1628624.5 1810442.2 2516576 1774162.7 2697121.5 2684893.6 2773225.4 2602013.1 2649391.5 2493906.8 1877744.7 1942053.2 2051090.9 2561265.2 1679496 1915625.4 2256414.3 1348220.6 1647592.8 2430943.2 1714421.2 2234134.6 2465259.3 2129013.4 2262882.3 2045942.1 2820912.6 2153475.9 2293509.7 1973780.9 2593825.2 1931013.2 1290805.3 1944963.1 2224379.2 1715984 1593622.8 2767372.5 1584970.7 2292417.1 2099416 1941154.1 2479363.4 2041835.5 2109896.8 2552779.1 2679174.1 2467498.8 2271381.5 2605908 1994195.4 2099989.3 2529621.3 2443332.3 1611998.7 2260812.8 2715333.5 2256682.4 2497599 1461199.2 1847107.5 2335241.9 2176434.1 1956461.3 2186346 1748126.8 2322753.8 2295368.2 1680747.4 1925781.5 2296611.8 1771869.1 1964341.6 1836702.6 1973700.4 2419341.8 1749591.3 1938412.4 2709396.8 2133846 2479640.6 2112463.2 1896628.1 934838.4 2664667.2 2281330.6 2020995.9 2435311.1 1925588.3 1623692.3 1460961.8 1911511.8 2336306 2256366.6 1617210.5 1788594.5 2203196.9 2114805.3 2341578.7 2008578.1 2260694.8 2548142.8 2802780.5 2759967.1 2346521.2 1770338.2 2107680.2 2042909.2 1568658.9 1794537.7 2399497.2 2456632.1 1571094 1660070.1 2465793.7 219.6483_284.2 - - - - - 219.6483 284.2 4 219.9757_91.6 2777293 1256958.8 1095737.4 924878.8 1069725.5 1793037.5 1721991.3 1711370.5 1226094.2 1978741.3 1607700.5 1339845.4 1516562.5 1586422 1751070.1 1502302.2 1448368.6 1387914.8 1651968.7 1482840.5 1412865.1 1497186.3 1836890.5 1685903.3 1589109.8 836284.6 628611.7 1471219 1395864.2 1641440.4 1187157.6 1913052.6 1190199 1254694.2 2251768.7 995173.6 1363004.6 1225980.4 1237193.8 1309888 1201838.3 1689442.4 1450155.3 1191461.3 1052334.5 1060513.2 972030.2 876706.8 875263.5 763490.3 0 0 0 0 0 947948.2 1350252.9 963535.4 0 1426479.3 1435521.1 1141522.9 1591359.6 1382043.6 1560387.6 1836908.4 1917092.9 1703839.5 1814037.4 0 1913151.9 1608286 861725.5 1802083.6 0 0 549386.8 0 1303786.4 0 1101493.3 1127677 1164004.1 1130772 0 2259106 1203263.3 1369481.4 1300752 1522195.2 1957318.3 1562562.8 879857.5 1561791.1 1102326.3 1051229.6 1192925.9 528593.2 0 0 0 0 0 0 1416468.3 925767.9 1247534.9 795836.5 1604818.9 1414379 966058.8 1395074.1 1341971.8 1064788 1302136.3 1284080.7 1734442.4 1199110.8 1181523.2 1200829.7 1449122.3 1406685.4 2319974 561740.9 1437025.8 1373375.9 1300637.1 1259114.2 1342473.6 609659.1 1323864.6 1410437.8 1265618.9 1499608.9 1271223.7 1568167.9 1410835.1 1247744.8 1334995.5 1478819.2 1570531.4 1084785.9 1408766.9 1350233.4 1644546.6 2665292.3 0 0 0 0 0 447231.2 1717261.2 1258650 1680251.3 1817308.8 2487222.8 1577499.3 1163121.9 1507646.4 1533540.9 1599768.5 1564503.2 1520476.2 1948611.6 2171997.7 1688283.4 1194733 1360622.3 1737813.3 1576736.5 1598925 1357470.7 318280.2 766503.1 1188520.7 1311166.6 1187225.1 1536707.3 1364618.4 1139109 1021965.3 1270253.8 1380208.6 1126263.8 1190683.6 1642448.6 1257734.2 1030423.4 1560940.7 1180922.2 1210283.5 1080193.2 1113408.4 1453179.9 1517271 0 0 0 0 0 0 1010871.4 1906120 1134366.4 1339623.4 1177452.7 1487300.9 1266774 1484329 1057080.6 1430539.2 3031426.1 1600298.1 1284918.5 1321837.2 1099286.3 2021223.1 1392154.5 1267952.8 1260659.8 1163866.3 0 0 913790 1368302.4 1562499.9 1198495.8 1368087.2 1378379.9 1311979.4 1151447.4 1258280.8 1643489.9 1184616.5 1424271.4 1202209 1243254.7 1400877.8 1593914.2 1440625 2102642.3 1445382.8 938145.8 846016.3 696009.7 1156607.8 219.9757_91.6 - - - - - 219.9757 91.6 4 220.0088_53.8 9845423.3 7962502.7 6364379.1 6562408.4 16334003.9 15746845.1 10355143 16050425.5 14294498.1 16367289.3 13099915.4 14493271.1 14428473.8 18706797.5 10455280.1 10757502.1 12909365.4 16979804.5 13397390.6 15370784.1 13297193.8 15703841.6 9392782 10502126 10643337.1 6698096.5 6619097.2 10486649.1 17443506 14802549.7 15018133.9 17859060.5 10746972.2 11768855.4 21252496.6 10996132.2 11084018.9 9778514.2 11044086.6 14669880 8354290.7 15378141.7 11912469.4 14676596 14209606.8 12310134.7 11720614.4 11726242.3 6534647.2 7002726.6 7792198.9 8712514.9 9861229.2 11609037.5 9591051.9 12799762.5 13968510.9 14349768 14591501.2 14450116.9 22038676.4 22496781.2 12606482.3 13567404.9 19579176.5 15490815.9 14201090.1 12406582.5 14095772.4 12047327.6 20190809.6 11876669 12630853.3 9435933 7682930.2 7751369.4 12576874.5 12486079.9 10334992.4 15173044 9454638.5 15366517.6 17822291.5 11479315.3 12205888.1 13000657.7 11321993.9 13533773.2 13484056.8 8744447.6 13284944.1 8228385.1 9745587.1 8840601.4 11738430.8 9543734.1 11503677.5 7079437.4 7102738.2 8203003.8 8532100.1 6761840.6 6557265 11414213.8 10365234.6 8587114.7 15507353.8 14481586.5 10653563.2 17478699.7 14786140.4 16504392.7 15161421 12329140.9 15065478.4 11611432 9840567.2 14502886.7 13803973.5 8952761.6 14095741 15702203.4 13928301.1 6862475.1 16885552.5 13440084.7 24072870.3 12359753.3 12458247.5 13812967.2 12280551.4 11151829.2 14476516.5 16415601.5 11973982.3 9345898 11562429.4 0 8379163.4 7921697.1 12065920.7 12778128.1 12678759.5 10343187 12202018.2 17034183.5 7497836 6265835.3 9095844.3 7279568.5 7051032.7 4164562.5 16127053.8 15272024.2 8344756.4 13969984.8 8000334.1 11451007 10985549.3 13854291.4 14763748.7 15071355.4 12336580.2 9934828.9 15815497.3 17892885.3 9971782.1 10269074.8 13086184.1 9187494.7 9945209.1 12551557 14119801.9 6380713 7148155.6 10358714.2 13882281.1 12793642 19386781.1 14520116.8 13652504.9 14620704.3 11046115 11462065 15098918 14411212.9 13550784.4 10253338.9 17135146.1 14992665.5 13927934.6 14651317.3 16310272.9 16067472.9 15467258.7 13863755.4 5833829.6 6969341.4 7903234.9 8705326.6 6665870.7 7201603.1 13342769.9 13767518.3 17373435.6 13883889.7 16907774.8 15964076.3 12067371.7 9853269 11488222.2 12951307.5 11823913.5 13916115.3 17092744 11065505.5 14060347.5 12499871.6 11605340.4 16782610.8 11467476.7 17381682.9 7175403.5 7260470.8 12553642 19812026.7 12551760.1 16047205.6 10499131.1 13002727.6 13316440.6 10050310.8 12368236.9 10098700.5 0 8356326.9 8257461.1 17658293.7 9684805.2 14373784 16020880.8 14918115.6 9229817.3 6537354.8 6606697.6 7548997.1 9438902.4 220.0088_53.8 C03166;C03920;C14333 Phosphoguanidinoacetate;Guanidinoacetate phosphate;2-(Methylthio)ethanesulfonate;Methylcoenzyme M;Methyl-CoM;Propyzamide;Pronamide;35-Dichloro-N-(11-dimethyl-2-propynyl)benzamide M+Na;M+ACN+Na;M+H-2H2O Multiple InChIKey=UUZLOPBEONRDRY-UHFFFAOYSA-N;NA;NA 220.0088 53.8 4;4;4 220.0273_116.8 0 13583608.2 12674486.9 11634084.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13395519.3 11769917.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9643814.3 9706250.2 24107919.8 23072862.9 16770297.9 14255169.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18299544.6 14915718.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16949113.2 15016283.4 19862598.4 20395720.8 16789585 15469541.7 0 0 0 0 0 0 0 0 5694877.1 0 0 0 0 0 0 0 0 0 0 0 18093644.4 0 4676414.6 0 0 0 0 0 0 0 4856405.5 0 0 0 0 0 0 0 0 0 0 0 5662007.4 16569348.8 13527896.3 14218729.2 9457160.9 6543835.3 5350194.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13871873.2 8724585.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13278180.2 7986148.4 19205048.4 17670141 12399254.9 9728383.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17802703 14340789.2 0 0 0 0 0 0 0 1391806.9 0 0 0 0 0 0 0 0 0 0 0 15080576.3 11017062.5 17104758.5 0 220.0273_116.8 C05656;C18929 5-(3-Carboxy-3-oxopropyl)-46-dihydroxypicolinate;5-(gamma-Carboxy-gamma-oxopropyl)-46-dihydroxypicolinate;Drazoxolon M+H-2H2O;M+H-H2O Multiple NA;NA 220.0273 116.8 4;4 220.0299_59.7 2829098.6 6215845.1 12491783.8 12253831.6 8490290 8007453.7 6273533.1 9553167.9 10471492.7 5000072.4 6735316.2 6794190.5 4136512.8 10392740.9 8849699.9 6545427.9 4561967.4 5191229.3 9261648.8 5365474 7566968.4 11163960 7783837.7 5390521.4 4200814.1 15391079.4 15326316.7 11772223.8 5445104.5 2987919.3 6673330.4 4363037 5349235.3 5237473.4 6591793.6 6002945.6 4621820.8 5053732.2 8491105.2 4052511.8 2132289.6 5258385.8 4195813.9 4662763.1 7199044.5 6608055.9 3459368.2 5802938 14247274.3 13786515.3 5384314.3 5546863 15678260.9 15681472.4 9417808.4 3703419.5 6023318.6 5434985.5 6148925.2 6382840.5 13498050.9 5839166.4 6106567.1 6565572.8 5664406.3 4876408.7 4402628.6 7880822.9 3898039.2 4960267 4230708.6 8750353.5 4532653.6 3680413.2 14666848.1 14951424.9 7329801.6 11552801.5 5227612.8 7073909.5 5234119.4 8151440.1 4812250.6 6878870.2 5441346.5 7011813.2 4583996.5 4981627.6 5270881.7 6839300.3 6420973.6 4696811.4 8538456.8 3825382.7 4389345 6999367.4 5691906.3 12620209.6 13279918.2 7246674.8 6484825.8 13927356.7 14834521.4 8729620.5 4093320.4 7199063.7 4849669.2 5119455.5 5485440.6 4617665.5 7340081.7 9000135.8 6189954.3 6425124.9 4458057.6 5668497.1 4482416.3 6959690.6 9133103.2 4385946.2 9775912.8 5338038.6 4445677 13381930.3 5435900.1 4061092.6 6816922.8 6947365.5 8651461 7412319.3 7535457.5 6623943.6 5276851.9 5694192.2 4734933.3 6765146.4 8345107.4 2567375.1 5806619.4 5140793.6 6219082.2 4319172.7 8488814.1 7172744.6 5988469.7 6343707.9 18228161.3 17441011.6 8175906.6 5331649.4 15442558.1 8910144.5 6073188.1 6868567.1 4725854.3 4979113.3 4079039.1 7646756.5 9156042.9 3551027.8 4599133.2 7622011.8 4642488.9 4330420.6 5460674.5 5544410.9 4337856.4 5308721.7 7632900.2 7135079.9 6763428.7 4874830.4 6222469.2 15868286.8 10875172.7 7530885 4167192.6 8392302.9 9971396.8 5572728 7238803.9 5676504.3 6667612.9 4942143.7 17032357.8 5749392.4 9114721.2 8163296.6 11062119.5 3928454.3 5681274.7 7000620.7 4722314.2 6294980.1 5408554.7 6696567.4 15713421.8 14500146.5 6638423.6 5828364.7 14525727.1 13740525.3 5353589.6 4263075.6 9132723.5 6444745.8 13868721.4 6940265.3 9211201.3 3647017.4 5761968.5 5397354.8 6921927.5 7100375.4 5762774.2 5913863.3 6575222.7 5666538.3 4786854.7 6457706.7 4539028.3 5590732.2 16677632.4 15015977.9 4814388.5 6331131.7 5929372.7 7538945.9 8035345.4 4698246 4690577.1 8007407.6 5834102.3 5829438.1 8579213 4767955.4 6139582.2 9289838.9 4774341.5 4264836.7 5980074.7 3895014.8 6101443.3 12995304.5 12232728.4 5137760.8 3487991.2 220.0299_59.7 C18929 Drazoxolon M+H-H2O Unique NA 220.0299 59.7 4 220.0669_80.1 6736493.3 4561342.6 6361760.7 5733787.9 7682787 8039929.4 5816396.9 7291712.1 10917043.7 3533450.4 4112541.2 4776633.7 5221405.5 5787434.7 8169975.7 4112396.1 5111184.6 6663423 6496798.2 5393988.3 7291749.6 9090275.6 8047930.2 5375062.1 5731662.5 5492234 5224001.1 7967269.1 6301949.7 4883064.2 7152057.5 6442482.5 8411558.7 5438921.7 6497623.9 5902688.7 5561597.5 5748894.9 5772149.3 5597595.7 4462268 4766306.9 6219749.7 5104353.5 5933893.6 5703411.2 4671804.6 5119492.2 5956323.4 5163231.1 3681058.4 4219875.1 7349184.8 5115855.8 8159488.6 5587941.8 5607141.7 4251745.4 4948023.8 7021119.6 7488475.9 5800689.6 5970799.3 4048737.6 5483390.1 6059026.8 5232570.6 6124169.2 7206010.9 4482144.8 6796723.6 9139184 4421040.7 5699170.9 9593248.9 5485267.3 7023045.5 3214682.4 8629285 7053304.5 5569278.1 7499774.5 7895454 4194589.5 5941265.3 5942773.6 6504219.4 5460491.6 6787872.3 4218826.8 6971201.4 7012382.3 5659804.2 3987215.6 3990454.9 7056833.5 6092931.1 5160998.3 5057099.7 5350944.4 3972901 4704505.1 4905726.2 5292376.9 8410239.8 8068218.9 5887880.1 5529689.9 6987977.6 5957785.7 5506372.6 4968579.1 6501787.5 3792366.1 7220092.3 4902480.6 6773234.7 5785294.7 8896270.1 4808773.3 7379931.1 5636745.5 6878249.2 4873371.5 5590234.6 5637577.7 10604561.6 5005475.3 4834794.2 5332798.2 4755226.2 6477526.9 5043705.3 7025944.8 7304019.7 6225133 5331568.7 7527616.9 5456035.4 3902383.3 7132875 6236449.6 7192902 3868392.2 8122287.4 5978516.2 7561119.9 7321399.2 7138429.5 4777522.7 8764296.6 3900545.7 4621286.7 4669131.7 4443510.8 4776314.2 5110447.3 4522956.7 8485422 4827118.2 5211862.7 5920028.7 5136868.8 6765215.6 8149343 8451115.1 4523960.9 4623150.7 6968838 4301693.9 5417264.3 4819833.8 7426138.9 6206449.4 4900667.7 5514614.8 7510763.9 5420069.4 9528648.8 5961204.3 9124138.2 7423060.1 4969502.7 6041781.3 6401668.2 5528903.3 6730434.7 7912972.9 5742550.9 5696384.4 6861067.2 5489641.4 5989712.2 4291412.2 6937411 5498998.9 7883582.2 7865960.8 5198261.2 4362684.8 5394729.4 5177625.2 6179223.4 6730648.4 6369776.8 5680604.3 4874437.2 5434792.8 7435006.4 5188727.1 9012305 4568684.8 8217187.6 6328316.5 7721811.8 6435485.2 8557326.7 4778503.7 7375842.1 8131418.9 5385931.7 4810624.3 6053460.1 6319301.6 9060260.3 4904278 4107544.1 8037747.8 3369722.1 6549776.4 5392424.4 5094338 7012823.6 5480491.6 0 5939617.8 5443583.2 5450687.5 4145197.1 6475730.4 5598725 6372651.8 5941054.1 6004506 5283133.5 4399914.4 7427542 220.0669_80.1 C12248;C15415 5-Hydroxy-2-oxo-4-ureido-25-dihydro-1H-imidazole-5-carboxylate;2-Oxo-4-hydroxy-4-carboxy-5-ureidoimidazoline;1-Phenyl-5-mercaptotetrazole;1-Phenyltetrazole-5-thiol M+NH4;M+ACN+H Multiple InChIKey=WHKYNCPIXMNTRQ-UHFFFAOYSA-N;NA 220.0669 80.1 4;4 220.0928_76 475040.6 5059857.7 3959852.4 3696043.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4530113.3 4393332.5 1729436.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3486413.1 3553579.7 6362402.5 6617672.5 6477847.7 7054457.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5185378.5 6803051.3 0 0 0 0 0 0 0 1230626.5 0 0 0 0 0 0 0 0 0 0 1541088.6 0 0 3348119.1 3425368.5 4112766.3 5391839.6 3567661.6 3289539.9 3341168.6 0 6660276.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3201639.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5424296 5700226.8 9482343.4 3733402.2 4303683.9 972995.6 0 0 0 0 0 0 0 0 0 0 713530.7 0 0 0 0 0 0 0 6368009 0 0 4393591.6 1660086.4 0 3352186.4 0 5336914.1 0 0 0 0 0 0 0 0 0 0 0 0 3382301.5 0 0 0 0 6844880.2 3405856.9 6122293.2 8218699.7 3681664.7 3698870.8 0 0 0 0 0 0 0 0 0 3717996.2 0 0 0 0 0 0 0 0 0 0 5039710 4878575.9 0 0 0 0 1454135.2 0 0 0 0 3601820.6 0 0 0 0 0 0 0 0 0 2623899.3 2288476.1 3380467.7 0 220.0928_76 C04673 1D-1-Guanidino-1-deoxy-3-dehydro-scyllo-inositol;Amidino-3-keto-scyllo-inosamine M+H Unique NA 220.0928 76 3 220.118_29.7 4845625.1 0 1779155.6 0 2263008.4 0 0 779448.6 2358267.1 5131064.8 3474587.1 1275923.4 2028047.2 0 0 0 4587986 1025725.2 2743267.4 2839926 1224204.8 4399514.3 0 5855596 3123935.3 0 0 0 0 0 0 775433 4786800.1 0 4505777.5 2849316.8 2101946.4 791575.4 2300015.2 3330908.1 915905.7 1594504.4 2000826.6 1823543.1 3613448.9 2237683.6 3916409.2 2835326.2 2321391.4 2921185.6 4784357.4 0 2866982.2 2228270.5 3304712.3 3061579.6 0 1726065.7 4730354.9 2831109.1 1041522.7 2855904.4 6049122.7 4101364.6 3716811.1 983483.5 0 1537157 4711237.7 3206182.7 5243744.7 2898667.1 4780127.7 2360363.6 2993245.9 2882608.5 3689821 7131607.5 0 0 3923734.4 1620364.2 0 3118997.7 3765810.6 0 1918847.8 0 2008131.2 0 1067936.1 530065.1 889037.5 2326834.7 4674049.8 3110448.3 3055597.5 1938140.1 2252449.7 0 4659615.8 3468804.7 1814839.5 3251095.6 0 958969.7 2370840.4 4379063.4 2230221.8 4590321.9 2465137.8 3038114.3 3387426.1 2515531.8 5578604.1 0 5733786.8 3385059 0 2190907.4 1226784.9 6201545.6 1538690.9 578714.9 2597998.8 1322407.7 0 3676816.3 2595617 0 2893898.8 0 1695291.4 4277873.9 3421842.9 1527157.1 1768394.3 0 0 1846380 3243583 1057058.4 5008234.9 1910599.7 0 4209137.2 3019124.1 4890593.7 5858499.1 0 8675672.9 0 2844470.9 2863264.2 0 4804334.8 5104451.6 3628806.9 2930470.4 3683833.8 2961697.1 0 2930218.1 2095139.5 4200775.7 0 2694139.5 1615599.7 2464004.3 0 2042435.7 2201967.5 0 2455695.3 0 0 2035052 4114375.6 0 0 2566561.1 1831175.2 2575465.6 2884672.4 6505133.2 1691473.3 2206641.9 1434123.1 1557913.9 2284743.4 1280049.2 3192524.6 2312994.9 3303970.1 0 2033366.6 2624513.9 0 0 1741216.6 1642931.9 2556867.1 2815521.3 0 3380730.4 3566606.1 2189976.3 3616130.8 0 1724344.1 3752395.5 6321649.2 1337876.7 4236034 2536803.6 2012351.7 0 1342261.3 2215380.3 2966556.6 3802378.3 0 3292493.7 3787204.5 4816335.7 5153196.9 7427214.1 5854506.1 3145419.6 3024371.1 0 1726857.6 3064927.3 0 0 1121769.2 0 2497263.9 1344503.1 2351048.4 3036829.4 0 971443.1 1459364.7 1613689 3276760.5 0 220.118_29.7 C00864;C00864;C00864 cis-Zeatin;(Z)-2-Methyl-4-(1H-purin-6-ylamino)but-2-en-1-ol;Pantothenate;Pantothenic acid;(R)-Pantothenate;Zeatin;N6-(4-Hydroxyisopentenyl)adenine;(E)-2-Methyl-4-(1H-purin-6-ylamino)but-2-en-1-ol;trans-Zeatin M+H;M+H;M+H Multiple InChIKey=GHOKWGTUZJEAQD-UHFFFAOYSA-N;InChIKey=GHOKWGTUZJEAQD-UHFFFAOYSA-N;InChIKey=GHOKWGTUZJEAQD-UHFFFAOYSA-N 220.118 29.7 1;1;1 220.1367_30.1 1928230 0 0 0 0 2185488.3 0 1248187.2 2123517.2 7404164.6 2888078.9 2298387.4 1587500.4 2588458.5 2643202.4 1331793.3 2102377 2530273.2 3784526.5 2947596.7 4372499 3487571.6 1726831 0 9613609.8 0 0 3648657.2 3515588.5 2948130.2 0 0 3191279.4 3127829 942931.8 957917 1620366.4 1693643.2 0 1810732.6 0 1429219.7 2831404.6 1444628.3 6758261.7 1911876.7 0 0 0 3473714.6 0 0 0 0 1724763 603330.5 0 2471935.8 4048610.8 1073171.6 763992 0 4096832.4 116693.6 0 4937577.7 0 1731290.2 5014007.6 4903409.4 0 674643.6 3621341.8 3481284.3 0 0 1740098.7 3857694.2 0 0 0 2823257.7 0 1820165.9 4120805.9 0 2015572.7 0 1950424.4 4861479.2 0 2360751.5 966495.3 3952483.5 0 419513.5 1340566.2 0 0 0 0 0 0 0 4408941.4 4381172.2 213910.4 2300776.3 3186470.7 0 2624688.7 1447552.2 4394543.4 0 7170513.9 4609945.1 5043079.6 0 0 1989310.2 632339.3 0 2372963.1 0 3981429.5 1614639.5 0 800361.3 0 2262063.1 1964472.6 0 0 0 1562620.4 2325266.7 1155621.1 0 0 2784636.7 0 4056499.8 0 0 1624287.6 3127958.7 0 0 0 0 0 0 1752759.8 2496342.3 0 1567317.5 3453918.8 671174.1 574847.3 0 2935372.7 1397393 2193138.1 3302593.7 3584769.6 10570307.7 2504985.8 2241746.3 3227881.5 1304207.5 1727516.9 3936664.7 1255579.8 0 0 1070523.8 3438429.5 1661229.4 5884613.3 0 3286578.6 2854292.6 1648722.5 1075824.5 2273805.2 2915993.3 2766293.1 1549759.7 5406071.3 2801498.9 2651013.9 1965826.2 1959798.8 1272655.1 4769114 1352510.3 0 0 0 0 0 0 4055358.4 0 4669990 6137285.3 3040349.6 1078510.4 1008074 753728.1 5106432.1 0 1971749.9 0 303391.7 2420362.9 2779617.3 3058610.1 1684316.7 4265558.6 0 2398141.6 0 0 0 4072505.8 3069145.6 6039367 2315957.7 1825380.8 5279382.1 1372678.2 3282770.7 2398512.3 0 2092728.9 1049426.6 967121.6 1421117.7 1929390.8 0 2991840.4 731403 0 0 0 0 220.1367_30.1 C17229 Pentahomomethionine M+H Unique NA 220.1367 30.1 3 220.15_24.8 0 0 0 0 1034685.1 0 0 700698.2 432716.6 467835.9 1515897.2 1936984.6 873513.4 0 1952838.9 890769.2 1020900.4 885083.4 777013.4 0 616095.6 1079312.2 0 0 994195.9 0 0 1241362.9 1832148.9 1428653.2 0 995728.6 487243.7 2216011 817632.9 847860.9 476076.5 1007255.4 947682.5 908777.7 656252.2 445030.3 2818459.6 1067133 1258983.1 710003.9 535990 1731745.7 0 297336 633496.6 0 0 0 999265.5 797033.3 0 891075.1 519384.7 1322409.5 1511969.2 0 0 695272.9 490531.1 0 0 1113798.7 1092603 835137.7 256227.6 799167.1 1067301.5 829760.7 0 0 496410.4 1322305 0 0 0 1988302.3 0 2513990.1 1277320.6 0 851105.3 852882.8 839575.1 0 899015.7 1058474.4 1239983 446219.6 1040762.3 2130651.9 319227.5 0 0 0 0 0 0 326653.8 1879897.2 0 1101452.4 0 988402.6 0 859519.6 851498.4 0 1203013.3 0 1713183 0 0 1917714.9 1299086.9 686059.2 2550707.2 414605.1 0 978743.7 709408.1 0 1456328.3 0 0 1050889.7 0 0 507199.8 1178286.2 770369.5 565419.9 231756.7 1617795.5 1261265.7 1472381.2 815639.9 314317.7 1660555.9 1430368.5 539506.5 0 0 0 0 0 94065.7 1422800.3 436442.5 1150520.1 831506.6 907157.3 1776930.7 1238053.8 1108367.5 1923527.4 1222697 904213.7 1792777.7 0 745565.3 859858.3 1176971.1 969825 1373089.2 2395456.2 374295.9 1275694.5 0 301964.1 1158434.6 2077887.6 993933.7 0 0 1993621.5 614678.2 1397740.4 1004429.6 968391.1 1002117.8 538904.8 327268.2 0 1250402.1 1609686.9 1107425.7 1012986.5 617753.9 1161150.6 482671.5 0 58861.8 373843.3 0 0 0 0 0 807319.5 2082589.8 614145.3 932884.4 1174030.7 825917.5 0 1029196 754126.9 467285.5 2012320.7 720783.5 0 915234.4 994897.4 558045.4 848804.1 1249811 750068.1 0 2804175.2 673582 1328141.8 0 1015073 703042.4 0 1218870.8 2558822.5 1408473.1 613556.8 831988.2 871522 461565.8 594087.6 894361.3 774409 874202 578060.3 0 1920559.1 0 0 220.15_24.8 C01397;C06383;C12859;C14503;C20528;C20535;C20558 Arachidonyltrifluoromethane;AACOCF3;N-(Aminomethyl)urea;Estradiol valerate;16-Dehydropregnenolone acetate;3beta-Acetyloxy-pregna-516-dien-20-one;Terpendole B;beta-PC-M6;beta-10-Hydroxy-12-demethyl-1112-dehydropaspaline;alpha-PC-M6;alpha-10-Hydroxy-12-demethyl-1112-dehydropaspaline M+2ACN+2H;2M+ACN+H;M+2ACN+2H;M+2ACN+2H;M+H+NH4;M+H+NH4;M+H+NH4 Multiple NA;NA;NA;NA;NA;NA;NA 220.15 24.8 4;4;4;4;4;4;4 220.4835_118.3 4198971.4 11769897.5 9719808.9 12278312.7 4567944.5 3028131.8 3516926.1 5217422.7 4925744.8 3236838.4 3405606.9 4098009.2 3439279 3639304.6 3414785 3251544 3044389.8 2555969.8 2845864.6 2600831.3 3764263.9 3449971.2 3058523.6 2704768.2 3555036.9 10853667.9 8538192.1 2532504.1 3306513.5 2577743.5 3192505.4 2467982.6 4312787.3 3927802.5 3020967.2 4072525.3 3524528.6 3517802.6 3266418.2 2242611.8 2618883.3 2916686.7 2746294.7 2476742 3413003.5 3108803.8 3808758.6 3523705.4 6359949.3 7102532.5 9874934.8 11174242.3 13425568.9 7838292.9 3231204.9 2898494.4 3854365.9 3465285 4193223.2 2893995.3 3008301.5 2615058.8 3140175.3 3089879.6 3473356.9 3127261.2 2733259.3 2866628.1 8923877.8 3041775.2 3355541.8 3797814.5 3190765.5 3394080.2 7631555.9 4843074.6 2736061.8 3134719.1 3464093.1 3514978.4 3651982.3 2800667.1 3058447.1 3333047.7 3523196.6 3381019.8 3481328.4 3023591.1 2863513.8 2700800.9 3187472.8 3194148.7 3690527.6 2501510.1 4086076.7 3549500.7 4229725.4 10702579.1 9724977.4 8337669.6 12527045.4 10400962.5 9497688.7 2810319.7 3177969.4 5171342.9 3108147.5 3949205.1 2582857.7 3352407.7 2955625.1 3628045.2 3889051.3 2843165.2 2749997.5 3781362.4 2387189.5 3700418.1 3922884.3 3198034.7 3275797.9 3612856.7 2927338.1 9954654.6 3464882.9 3338280 4601007.5 3212081.8 3958051.2 3776168.3 2786632.9 3952845 3323229.8 3273403.5 2714655.6 3216181.9 3242713.1 7333629.3 3272004.1 3632792.3 3104580.6 3308850.5 3710782.1 3346674.3 3017377.8 3284544.1 8170068.4 5388318.4 12892983.9 8068409.6 2855422.9 5728305.2 2581299.3 4125433.6 2389790.1 3986523.1 5909229 3596082.6 3522336.7 2546885.6 2263188.9 2477941.3 3045330.6 3005476.3 3710000.6 1816354.1 2930955.7 2942374.1 3685503.8 2636164.6 4857281.2 3187917.5 3379741.3 7203875.5 6982037.8 3957450.3 5761201.5 4772417.9 3432439.4 5322482.5 4105349.6 8733549.6 4828175.2 4528593.3 4078124.1 3563014.5 2686941.4 3301926.2 3504720.9 2031845.5 2597464.3 3440493.2 5096343.2 3469735.8 3976813.6 2698098.7 6505594.2 5871060.7 16305553.2 12574929.3 9345952.7 6555789.3 4140998.5 1507668.3 2232717.1 5261601.4 4004306.8 1994497 2771470.5 3207560.9 2769392.8 6301359.3 3424296.7 3113030.2 2807803.6 3073744.8 3338768.6 3423839.8 2996227 3919909.8 3172519 3394501.7 11681767.9 10897089.1 3247800.8 3499221.3 3102065.7 3455259.5 3457407.6 3198916.4 3188797.2 2974970.6 3200311.7 3263008.9 4851058.4 3260028.3 3646224 3555531.4 4272993.9 2945393.8 3313561.9 2160708.5 3886870.3 7641369.6 6420830.8 9065960.8 3953094.5 220.4835_118.3 - - - - - 220.4835 118.3 4 220.5572_88.6 0 0 0 0 983050.3 764335.7 837973.5 0 0 2377535 734344.4 631724.3 776625.2 3691822.4 578805 866928.5 826436.5 0 797418.4 902565.9 0 635404.6 1628841.7 808719.1 736454.1 822057.7 0 906188.5 850213.9 909116.3 758763.7 751791.6 637250.2 707107.5 675740.1 964833.2 0 706952.5 987754.5 0 0 0 609727.3 888944.4 1137398 601376.1 0 0 0 456643.5 0 0 0 0 250642.8 750371.6 889420.6 585224.5 1579868.7 1342607 764836.7 719815.3 1841725.5 610957.4 979106.5 974460.4 0 1502202.7 0 636595.8 0 440843.9 0 0 0 0 477434.2 893501.4 204266.3 0 0 1966259.6 0 1749424.9 838799.8 1133433.5 0 1732205.4 0 602312.8 472923.4 0 0 561814.9 0 0 669951.7 0 0 0 0 0 0 1335625.3 403573.7 775061.6 0 0 0 0 673298.6 2072491.3 558202.8 1510974.4 0 0 0 805232.1 942453.8 0 385899.4 0 0 0 0 0 1490163.6 1752127.6 459538 343091.3 1184007 128969 0 970066 0 1492214.5 108315.4 0 0 1186093.1 1403784 0 0 590167.3 992860.5 1375416.6 0 0 0 0 0 0 1284678.1 938803.7 0 0 0 649107.5 0 0 533163.3 0 0 0 0 0 0 0 2084049.2 117407.2 118120.1 0 1151750.3 0 0 0 0 0 846895.1 0 0 0 0 0 0 0 882291.8 0 1426350.7 0 0 0 0 525590.7 0 1563786.4 0 0 0 0 397770.3 0 0 929169.2 0 1098181.3 1600382.3 0 1295857.4 0 0 0 0 0 0 230208.7 0 0 1335127.9 0 0 0 0 0 0 0 0 612310.4 675937.9 0 0 0 0 0 0 0 309652.7 899558.3 0 0 0 0 0 0 0 0 0 220.5572_88.6 - - - - - 220.5572 88.6 4 220.8997_52.5 1962644.9 3665703.4 2797041.5 3698685.3 1785051 2378571.7 1917480 2989963.6 2316214.2 5701428.3 4714443.8 1964461.8 3502954.9 5119153.6 6376392.1 5710207.7 2125554.2 2387700.7 2340768.8 2434357.5 2301377.5 4649251 2317293.2 2590094.8 6061956.7 3252249 4040560.8 3188670.3 10747328.6 2487115.6 2386677.4 3750910.2 6839659.9 2165619.5 4298916.2 8758370 2322055.5 3112831 2375340.1 11737202.1 7682001.9 10711274 4560126 3429558.4 21550532.3 3114099 2298597.1 2546618.7 3788349.9 4000390.4 5423830.9 3112309.4 3231499.7 3123818.5 7747143.7 5163126.8 3906106.1 2219623.3 1850942 2446407.7 9777009.3 5576575.6 5102432.7 4206369.4 2063321.9 2459312.8 9917192.1 4782587.8 2168490 9264928.7 5362882.4 3007545.1 1738496 9050413.9 3561010 1721749 1772570.4 2323482.8 2304892.7 3369316.4 2676226.6 6002107.5 19808693.6 2718524.4 2504957.6 2411487.1 3227477.2 1821116.7 2772555.7 2439975 7168051.8 6098207 3752997.2 2158961.1 8285210.5 2770970.6 2560872.8 3334743.2 3089685.4 3016341.2 3190346.8 2487687.3 2073982.5 2030720.9 2081582.5 3071784.6 9397405.2 9257213.8 2042655.8 8840308.1 3946497.9 10765420.1 6333328.7 5118050.3 2327669 3791572.9 6564026.4 1924696.4 6965737.3 2244121.2 4915565.6 2434626.4 2606088.2 2808191 11768900.4 2862313.7 10500877.6 2212563.8 1964185 7174204.8 2178078.3 2926951.3 3674655 2926226.6 13758937.1 2104249.6 2183922.3 0 2116633.6 3082989.2 2983379.5 9331116.9 2344402.3 1788150.9 15213701.4 2160015 3235084.2 4104527.3 8523876 18386164 2319113.2 1838782.9 2709443.1 1495420.6 2112462.6 5875934.6 5798538.6 2003296.8 1907581.4 2793512 6436605.2 4990222.8 1970412.3 1760344.3 7728644.2 4661579.1 2497784.7 1794133.3 2167056.2 2916021.9 13255590.1 2116484.5 2865718.2 2804757.9 2447388.1 2894180.6 9858170.8 5078454.7 2137865.1 5249837.5 2243402.6 3213093.4 1932500.9 2688525.6 4143709.2 3633237.4 3253857.4 10801902.8 6836971.4 3938764.7 7639243.8 11717630.8 4574464.2 10086996.3 3296920.8 2911227.3 3147550 3964790.5 5769150 4130309.4 3705301 3557272.5 4509746.9 3953513.9 7455033.5 1864166.2 4300369.3 3908180.2 2072037 17153773.8 2862739.9 3062989.7 2480491.1 2502122.9 10374507.9 4930637.3 5035714.3 16044680.3 1975443.3 6076859.1 6235131 2425668.7 3355782.1 4091914.8 1977177.7 2438982.6 2202927.2 3966332.4 7703559.5 1685903.5 3044756.2 3399032.8 2219250.4 2941889.1 0 1642281.9 6498771.7 1948832 1934580.6 4662605.5 5614712.9 7677147.9 1552267.5 1555343.3 2714294.9 4092828.9 6208880.1 220.8997_52.5 - - - - - 220.8997 52.5 4 220.9346_162.6 5732769.6 2990284.2 4269822.2 2364604.6 960489.6 1584605.7 2002754.2 3481959 1981575.9 3555663 1499022 318991.8 0 2034064.8 4228032.2 1402121.3 0 1025233.2 188800.1 3731738.7 2365069 3222550.2 223860.7 1125272.6 2268648.4 2988790.6 2351160.4 2254872 1701619.6 0 3460777.8 702902.8 682119.1 4132920.5 887103.3 838673.3 3311305.6 4070096.1 3078061.1 792967.2 1671929.8 0 0 490516.8 3401492.5 2508143.2 3808655.4 3339169.5 3255652.7 2024672.9 1861250.4 2830392.8 0 0 197066.5 1663972.8 2069317.5 2377679.4 1520850 2033902 2069793.9 1799530.6 1854411.7 772883.6 1015204.4 1385800.2 1229926.2 1614669.3 3590620.2 3653068.4 332147.3 1621613.3 2290202.1 2766958.2 680566.4 830411.9 2636805.2 3028420.6 1911253.6 2241380.5 3560324.8 4380220.4 4083264.4 3400273 2415448.5 1816690.4 0 2937067.3 2809792.7 0 0 0 0 413722.1 52067.2 2160982.8 4778202.4 2107744.9 0 2538984.9 0 0 0 1678468.9 1741044.7 1474532.3 1894361.9 2650558.6 2038431.6 1753850.9 1071367.3 2523402.2 1945748.7 2322014.4 1758146 2395360.8 0 0 0 0 1268355.4 0 0 895220.2 2659204.5 1501575.5 2023075.6 2117258.5 0 0 0 0 2187671 2016244.1 1079974.7 1654236.7 0 13237543.6 1233521.5 2048760.8 1781286.7 0 2174088.5 0 2051317.9 2079807 912605 1999689.9 950622.9 1326347.5 0 0 1032836 1208720 1125209.5 1203586.2 1057763.4 1471159.2 1205446.2 1561607.6 1048881.6 0 0 1218792.3 1472369.5 0 1280332.1 2173100.2 1789722.8 0 2373640.6 1602934.7 1638037.4 1284242.7 0 1602484.5 0 2345265.4 2020229.4 2484973.3 2220388.9 2564363.4 1754567.3 2752109.8 0 2370844.1 1995512.1 2234699.5 3333038.7 2160994.2 1757908.3 0 0 1976243.5 1516628.1 0 2087191.6 13366706.1 0 1947900.1 0 1340864 2002512.9 863806.1 2246980.9 1856204.3 693450.2 1471577.9 1667911.9 3649946.7 2187809.2 2361851.8 989857.5 2094877.4 2749292.7 2121622.5 2820779 1597669.5 1972242 2198537.3 2694882.9 2228260.4 2347542.7 0 1517172.5 2393947.6 1181733 1864606.8 2066436.4 2379766.5 0 0 0 1557855.5 13520311.8 1814782.4 0 2551221.8 0 1051974.1 0 1142220.9 1961443.4 0 0 0 0 220.9346_162.6 C02535 Dimethyl selenide 2M+H Multiple InChIKey=RVIXKDRPFPUUOO-UHFFFAOYSA-N 220.9346 162.6 4 220.9346_79.5 1820765.7 423526.2 418530.6 1444197.7 838259.4 1878884.1 2388569.5 1298961.7 1021767.5 1366872.9 1115834.5 1875080.9 3000336.2 1479214.7 1256429.6 2857192.5 629409.7 1121758 361118.7 956287.5 1018008.8 1798674.7 1067279.4 0 1001096.7 175739.9 152595.2 317263.6 825696.4 944693.5 840412.3 1284661.9 1116266.3 1759788.2 1690320.5 796798.1 1035839.9 3011028.5 661495.7 0 3028067.1 2133447.7 1680848.7 1044052.4 1192084 3270451.5 916241.2 577050.3 1732369.3 332859.5 3850378.4 2262800.9 1497601.1 1336272.7 811757 1260689.1 722949.6 132507.5 482767.6 1525754.3 815773.1 157237.7 993925.2 345770.8 1065378.9 1077160.2 627774.3 1309460.5 1101006.3 1971581 2729580.5 1469018.3 427076.1 1263065.2 2331861.7 2836754.7 1188492 1443022.6 753041.2 1971360 1242747.3 0 337037.3 1204007.6 1067916.5 1154281.6 1069489.6 1118235.6 2500874.3 773513.9 766703.3 599113.4 1208214.3 1416360.8 1219630.4 592572.7 1285344.4 4726526.9 1607476.2 2143984.9 1964352.5 1278072.6 1417772.5 740750.9 1236255.7 1145521.9 977551.3 922716.1 651138.2 1183557.4 1285270.3 812220.2 2070118.2 919826.8 1293827.5 868956.3 1459139.2 1019117.8 1127836.3 1034672.9 903603.5 1796098.5 1921820.1 1844026 1300042.1 1119473.3 1188253.8 1081505.3 669745.5 760043.2 765076.3 1070710.2 1767548.5 1076791.7 1224376 998452 881091.6 7930075.6 1449846.5 846642 828121.1 1551317.1 1156238.1 1196795.9 874986.6 641344.1 1154258.2 977173.8 1092444 1279438.8 1442393.7 1588654.8 947406.2 1748130 1266500.5 2891678.3 1847956.2 2268662.3 1127241.2 1039726.7 1274017.1 1598945.4 1394063.6 1197856.9 1438782.4 1478562.8 1920760.4 637381 1469373.3 1062903.2 777951.5 1007999.8 692965.5 1195473.8 950470.8 1211953 851073.9 0 554538 1293817 1068917.4 1200965 971186.8 1072942.8 1041550.8 692716.4 434771.3 699523.2 258004.3 1619421.7 729570.6 1131295 1145663.4 1693277.2 1135197.6 1734144.3 1051171.2 7440207.5 1744983.1 1582198.8 917712.7 1000932 1079259.7 1693579 878800.9 1234884.2 1137528.1 1273320.2 919569.5 1380021.5 788338.3 1291946.1 1487565.8 790629 1025382.9 1239177.9 726206.4 831155 1326596 603782.5 1159114.1 1135662.4 1560201.5 1570384.5 1080097.5 1272951.9 1177521.9 1116505.4 1537693.7 1091888.5 871483 1039523 1342465.6 1562330.2 8440182.2 1079148.8 1032121.1 1029980.1 915922.7 1391144.1 1153546.9 1388771.6 832977.1 1094735.6 1467377.3 1839567.5 1080715.5 220.9346_79.5 C02535 Dimethyl selenide 2M+H Multiple InChIKey=RVIXKDRPFPUUOO-UHFFFAOYSA-N 220.9346 79.5 4 220.9347_17.8 4430748.5 4513162.6 4494879.1 4801862.7 4883125.7 5528320.7 4415276.6 4660861.7 4287756.6 5047400.9 5266435.7 4523206.2 5214934.9 5453575 4476734.8 5580849.7 5563392.3 4386347.8 5206429.7 5286964.2 5289925.6 3521163.1 5640682.9 5124429.1 5732799.1 5047797.5 4691604.5 4930007.4 4653296.9 4191025.6 5456369.8 5667582 5379954.5 3472323.5 5570724.1 5400739.8 5290314.1 5231063.2 5027298.5 5812250.6 6433592.9 6128098.2 5839009.4 6056887.5 5799015.2 5899517.9 5773453.8 5841623.7 5831408.6 5364390.5 5909251.9 6059132.8 5105041.7 5445992.4 4180466.8 5706730.7 5092726.1 5603746.5 5474418.7 5465841 5953545.8 6217382.7 3544385.8 4763793.9 5573772.4 4935925.1 5149135.2 5445546.1 5564051.5 5276166.2 5409806.8 5119991.7 3445064.3 5554792.3 4499666.7 5654005.2 4423307.2 5445246 3831873.4 5195689.4 5598989.1 6239983.8 6486238.5 4846685.4 4974959.1 5514939.8 5280384.1 5635834.5 5231594.2 4830210.8 5369390 5220951.2 5236654.8 5674195.4 5484960 5176028.6 5932242 4932350.7 4750538 5272248.5 5252828.5 4222501.7 4300759.8 5281030.7 5475555.6 4993796.5 5126773.6 4731651.9 5665848.9 5606575.8 5296274.1 5198223.2 5058693.4 5328810.2 5914071.8 5313618.3 5454548 4546948.6 5446185.6 5587580.3 3616884.1 5163472.3 5238565.1 5538897.3 5046846.8 5488844.8 7427026.8 5555453 5551692.4 6233357.9 5355023.4 7308807.5 5216602.8 5160249.1 5112425.3 5105657.3 5378814 5874933 5787606.8 5294400.4 4408849.2 5122207.3 5993317.4 5457250.1 5423189.5 5153576.2 5437292.9 5345811.2 4962642.4 5465331.4 4750059.8 5173812.8 4854052.6 5349414.1 5339432.1 4402710.2 5143975.7 6869514.8 5439213.3 5376301 5448058.5 5343062.1 5681330.9 2706375.5 5113953.6 4787606.7 5100547.9 5716583.1 6131497.6 5936314 5183071.1 5015945.1 6665273.8 4830628 4565169.1 4985366.2 5372770.8 5492277.9 4979846.3 4804989.8 4964070.4 5155877 4779301.9 5546223.8 5316798.7 4934882.5 4969418.9 4760405.2 5073215.9 4889495.2 4939832.3 5299491.4 5204944.4 6011305.7 5099944.2 5129532.5 5316479.5 6012668.2 6080544.9 5037640.5 5090110.7 4958356.3 5268926.3 5147083.9 5348320.9 4107437.6 5563138.6 5356427.3 5321205.5 4535615.8 5165455.5 5189618.9 5224286.4 5232748.6 6082460.2 5073893.8 5319105.4 5470157.3 5412211.2 5278497.2 5007598 5110948.2 4918033.8 5579880.1 5288987 5233551 4798347.1 5250213.3 5292192.3 5255268.5 5609804.5 5225743.7 5479817.6 5245082.9 8755308.7 5596838 5350229.3 5369240.7 5167276.1 5064764.5 5086151.2 4991982.9 4818094.3 4363587.4 4529115.3 4218674.8 5650611.3 220.9347_17.8 C02535 Dimethyl selenide 2M+H Unique InChIKey=RVIXKDRPFPUUOO-UHFFFAOYSA-N 220.9347 17.8 4 221.0139_289.6 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 2542034.4 1193961.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1672578.7 4097601.5 1633996 0 0 2037982.7 1062851.4 0 0 0 0 0 0 0 0 0 1765478.1 0 0 0 0 0 0 0 0 2015823.6 371231.1 3646995.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3692647.8 4815332.4 3843842.8 1584529.7 3310920.9 2519846.2 2985638.8 856764.6 0 0 0 0 0 0 0 0 0 818489.5 0 0 0 0 0 0 0 0 3185147.6 1040866.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4309654.4 3709022.3 0 4414291.7 3825284.2 1116336.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4235367.7 1310486.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 649226.8 3797821.3 3944303.7 3485147.8 5477723.3 3291388.8 4696540.1 2567229.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4097097.8 3535254.8 2514611.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1280416.8 1186546.8 1544394.6 0 221.0139_289.6 C19181 Methyl methanesulfonate;MMS 2M+H Unique NA 221.0139 289.6 4 221.0247_59.7 4042545.2 7740723.5 14118154.4 14521454.4 5238870.1 4876225.5 7133435.8 13936928.2 7097374.5 5629676.6 7945946.6 8346848.7 5413500.4 6244572.2 7704206.5 5662603.8 6290009.9 5110722.6 5632884.5 6404334.1 5959878.4 7163005.6 6387873.5 5919601.4 7123359 16349747.9 15890397.2 13699127.1 7007440.5 4028848.4 6442316.8 4927194.2 6707880.8 6124849.3 6604496.2 7205139.7 5380892.7 5682230.8 9704065.4 5443815.2 2968279 5023928.7 7247659 5475941.3 6684173.2 7492057 4725381.1 4309194.3 15641755.5 14998853.3 7931637.5 7971210.6 17092665 18064583.6 7096744.9 4141909.5 7013023.2 5961878.7 6050277.4 7049181 4959274.3 5992723 7152644.9 7228924.8 7418481.2 6027245.1 4912632.4 10262750.7 4568922.9 5215201.5 4785479.4 6935889.5 5388504.1 4786637.9 16315939.5 16756713.1 5469942.9 7027754.4 6279028.2 6094356.9 5963405.9 10426176.8 5895377.3 8518573.4 5885169 7595601 4719278 6587293.5 6113181.1 7899981.2 6773612.6 5232767.9 9081549.5 4134114.4 4832604.4 7838470.9 6641468 13677001.7 14177764.1 6942711.3 8007220.1 14291524 18192063.6 7394854.5 5183867.4 7163549.1 5828616.6 5974699.2 4218277.2 4946361.7 6667342.4 10903555.4 7006237.5 6848916.1 4968940.4 6038631.5 5174134.1 7752360.4 7646872.2 5095173.9 8151261.7 6299971.6 5089318.4 14374350.5 6093633.2 4678257.7 7920688.7 7741540.6 7786678.6 8313531.8 7691127.9 5896735.6 6554726.3 5998894.3 5433356.5 7412296.8 8250119.6 1926198 6624941.1 6774368.6 7208471.5 4818730.5 8683134.1 6690799.4 7116530.5 6764811.3 18653982.2 17927310.9 9675745 5570233.9 16669788.8 9006556.5 7504246.6 7703857.5 5315794.2 5992786.1 4496941.8 8801692.9 6733919.5 3823968.8 5134819.6 5158582.1 5466602.8 4514232.6 4111040.5 6099575 4197012.2 6291710.4 8810361.4 6594052.6 7270362.6 6693490.4 8243373.8 17491386.7 12017080.8 6149556.5 4897652.7 10140160.6 6674646.4 6956793.1 6232307.3 6750846.2 6758787.4 5528676.4 10545558.3 6592119.3 10304927.1 7259379.1 10134337.5 4178824.3 5716061.6 8540755.3 5143537.7 6919694.2 8157406.3 7800006.5 18387015.9 17045303.6 9140371.8 7158923.7 15227252.9 15784859.4 5800775.5 4987216.9 10475225.6 7130816.7 8439643.7 7831742.5 9868405.8 4184626.7 6343527.9 6039463.7 6786596.1 7980010 6902202.5 6956029.6 7613126.1 5907742.9 4985931.7 7230622.9 4814686.3 6142617.5 17007425 16434365.9 5878921.4 6356152.3 7578767 7757673.3 9818097.1 6075764.1 4727994.6 8760852.9 6013005.6 6258962.2 5613392 4648294.9 5303764.8 9745184.9 5257533.5 4852282.1 6581480.5 4137522.7 6118845.6 14456860.4 13704410.5 6007207.6 3623166.5 221.0247_59.7 C07308;C10297;C10395;C11105;C16842 Cacodylate;Dimethylarsinate;Anthragallol;Purpurin;5-Methyl-3-isoxazolyl sulfate;SQ 26180 M+2ACN+H;M+H-2H2O;M+H-2H2O;M+ACN+H;M+H-H2O Multiple InChIKey=OGGXGZAMXPVRFZ-UHFFFAOYSA-M;NA;NA;NA;NA 221.0247 59.7 4;4;4;4;4 221.0309_60 0 1636099.3 3145711.8 4901677.9 0 0 623136.8 0 0 0 541522.1 1056791 0 0 748532.2 0 0 388717.4 0 583618.4 800458.2 1033826.3 587688.4 1274421.2 0 3714716 2949137 1741225.5 0 369580.7 692474.6 0 0 1065563.5 0 577189.1 0 0 687052.3 0 0 0 0 0 0 541081.4 0 528554.4 3228904.1 2073044.8 0 0 3549611.2 2967505.8 0 0 0 0 0 0 0 0 627831.3 0 0 0 0 516966.7 0 351088.4 0 0 0 0 2824760.7 2268427.8 0 0 0 0 0 0 0 367293.2 551582.9 791371.9 1846785.7 0 545647 991053.5 398047.1 0 1680218.1 0 371441.6 694093.8 0 4261363.3 1643490 586694 0 2761176.3 0 0 0 499009.8 0 0 0 0 0 540883.9 0 1053701.9 2584861.4 0 410354.9 0 889879.1 0 1109239.5 771190.6 0 2899601.1 0 0 0 769020.5 769500.3 1185878.4 722271.1 700870.6 0 1076390.8 0 682946.9 782936 0 875909.1 0 0 309159.7 912942.6 726437.7 500871.8 0 3982896.2 4389730.1 1786648.3 891215.2 5824865.8 1417684.4 0 797849.9 0 0 0 774863.4 3053019.3 723449.5 2306118.5 0 564063.9 0 2253491.3 595087.1 0 892821.6 979979 481950.6 819632.6 2430284.5 0 3575379.4 2416664.2 0 0 834745.8 0 0 824156.5 0 984960.5 0 1019407.8 825971.1 0 1078293.3 889227.6 0 469526.7 940049.8 0 558000.4 0 700533 4016334.8 2815610.1 0 0 2155613.8 2274455.5 0 0 0 1032114.9 871469 778635.6 786598.5 0 539077.6 0 0 865349.1 0 0 0 646610.3 855676.8 0 0 0 3558785.3 2066849.1 0 624870.2 0 0 0 505861.2 0 0 890593.5 0 0 645679.4 893441.3 1065054 823107.8 1611739.6 588390.7 0 507041.2 2144549.4 5517000.8 0 0 221.0309_60 C01267;C04115 3-(Imidazol-4-yl)-2-oxopropyl phosphate;Imidazole-acetol phosphate;4-Carboxy-4-hydroxy-2-oxoadipate;4-Hydroxy-4-carboxymethyl-2-oxoglutarate;2-Hydroxy-4-oxobutane-124-tricarboxylate M+H;M+H Multiple InChIKey=YCFFMSOLUMRAMD-UHFFFAOYSA-N;NA 221.0309 60 3;3 221.0632_60.5 1916638.7 0 0 0 1093598.4 880958.7 2118756.3 1351670.5 998240.7 1599120 1811308.1 1422600.9 1185534.5 1204238.7 1383380.8 1531136.8 1619018.9 2644679.1 762727.6 987968.6 2421458.2 3143461.7 2627490.2 1411582.9 6033909 0 0 0 1740171.5 2158862.6 4790663.5 1697966.8 892852 1051496.6 1283496.8 1226344.5 1037517 1768825.7 1714311.5 0 1152452.5 962901.7 1865578 1056831.6 2023038.7 1951652.1 883121.6 2739216.4 0 0 0 0 0 0 625307.8 955737.4 1228335.8 987937 1976124.9 2728374.7 563769.3 3830576.8 3127368.6 1348081.9 2376111 1267247.5 705758.5 1921171.7 677400.2 3104688.3 896562.4 253528.7 2632262.7 703990.8 0 0 1262646.5 1792786.8 765459.1 1180344.7 2084356.2 2632720.9 1422893.3 2235019 1738373.9 1186133.2 348549 1538834.3 1486272.4 643964.9 2727996.2 1125339.6 4022242.4 2132763.7 1826429.1 3342353.7 2441671.8 0 0 0 0 0 0 1687028.3 1456312.8 2612760 738522.1 0 678870.9 1346478.9 1529099.8 1878226.4 1492171.7 1375831 875299.4 2258309.1 809429.9 1601386.4 1027975.2 505182.4 2523701.8 1114899.1 561461.3 0 21343.5 2205281 4015523.4 2328963.9 2334113.6 1782589.4 1961085.7 0 357809.6 964619.1 0 3503056.8 2932297.8 0 890835.3 2208261.5 1340896.5 1660800.6 2548750 2548540.8 2469124.2 3609459.8 0 0 0 0 0 0 1010917.7 2087573.5 3140960.5 0 711244.4 2797869.1 0 1956350.7 0 806102.2 1102471.5 742513.5 2290749.6 4572239.9 496726 0 2500519.9 1696426.6 1337480.2 962900.6 1097649.6 0 0 1173323.9 3054109.2 2361710.9 0 0 1004783.6 669528.7 514818.8 0 1125763.3 0 2920903.8 930016.2 2582579.9 0 1769276.2 2956288.5 0 0 0 1198124.2 0 0 0 0 0 0 310048.6 1293749.1 1348963.9 1369075.4 2598626 2319828.8 1276148.6 0 1000424.8 2415836.5 1841468 1055744.6 3004840.7 1611123.5 0 1184214.4 1289222.1 1568828.5 1202863 1657306.8 0 0 1852047.7 2483509.2 4007311.1 1308989 1320653.5 3457426.9 1280270.1 0 505372.7 1307953.9 0 399218.8 1624709.3 3103363.2 0 4888667.6 1039883.7 0 2345993.4 0 0 0 1441208.3 221.0632_60.5 C00308;C09105;C18452 Canavanine;L-Canavanine;2-Amino-4-(guanidinooxy)butyric acid;Hallactone B;Benfuresate M+2Na-H;M+2H;M+H-2H2O Multiple InChIKey=FSBIGDSBMBYOPN-VKHMYHEASA-N;NA;NA 221.0632 60.5 4;4;4 221.0768_106.3 358724.4 4718670.5 0 345808 98519.4 0 0 488288.2 0 0 0 0 0 0 113190.3 0 0 835874.5 0 1341675.3 321684.2 0 0 0 0 402702.8 732991.3 478151.3 721359.7 191176.7 0 269636.8 0 0 0 0 0 0 0 0 0 0 0 0 0 567045.4 0 0 0 0 3780577.1 7292466.1 1659399.3 1937148.8 0 610156.1 19747.9 194880.4 98019.3 506611.1 486285.1 2339359.6 698544.3 0 660550.9 372527.1 113827.7 189787.1 260800.7 508512.9 1192952.2 211927.1 210210.3 179244.6 2149883.6 1583049.3 274545.3 319224.2 81972.3 1856315.3 135698.1 3072744.7 581966.4 0 19181.1 71042 337120.7 0 820829.2 0 146541 70675.4 279714.2 85283.1 0 0 164191.3 582148.7 933714.1 4368690.5 4035083.7 859163 895178.6 628271.5 476248.1 0 369142 438833.9 498364 434921.9 630869.2 547968.3 412584.6 645855.2 752039 492758.6 335093.7 0 368786.9 201845.6 435639.3 0 0 702466 452930.3 0 930637.1 0 344828.8 575081.3 0 444831.3 428750.4 428439.6 0 399558.2 0 0 260775.9 0 0 440280.2 532484.4 0 401297.8 425188 1431229.5 968702.5 8141853.1 3357709.9 1799933.5 0 0 0 0 0 0 0 0 125509.5 0 0 0 0 0 1058592.7 0 0 176295.5 0 0 0 0 1779694.9 0 0 533556.4 867615.4 838588.6 407571.5 638521.3 449688.5 0 0 0 0 0 169664.7 697544.2 0 0 321625.2 0 315569.7 14115.9 0 0 0 4762065.2 5207772.9 0 534784 531359.9 274835.6 802886.9 127000.3 343923 356538.6 326036 135379.7 867317.9 354536.2 1876731.5 834224.7 727547.7 322116.9 462544.4 469478.2 22778.1 573715.5 172047.1 268331.7 934019.8 977697.2 663769.1 5979485.2 624064.4 674863.2 0 458127.7 161562.8 133516.8 527045.2 0 0 14618.2 494032.3 3383373.1 126762.1 0 66306.6 0 0 281247.1 440846.9 2962229.7 127718.7 221.0768_106.3 C18923 Carbamorph M+H Unique NA 221.0768 106.3 3 221.0921_46.2 2090977 5499526 4707035.8 7923589 2541568.6 2360344.7 2651949.1 4119323 3303823.9 2059416.3 3866698.9 3108998.6 3597851.4 3323631 4078381.9 3526744.5 3456218.4 4584932.3 4149673.9 3654625.6 2290099.6 4005422.6 3766047.5 5066511.2 4087059.2 2006728.4 3093532.3 5605439.6 4948317.1 5381082.2 5506734.2 5331738 3647008.3 3171550.1 6123756.2 3460290.6 6114246.4 4756564.3 5612489.1 5151135.9 4017332.5 4323287.9 5254165.1 4301754 3832942.5 4551157.4 4239358.6 4719463.1 2669259.2 2987874.8 3035790.7 2660157.3 2485164.8 2187895.7 3188931.5 3188722.5 3655811.5 4144599.7 3826847 4238236 6914521.6 6031958.5 3897196.6 4081733.6 5676996.3 4754321.7 4387121.3 3839174.7 4436124.7 5438298.3 6317661.5 3789111 3483335.5 4766890.2 2205445.6 1923429.8 3344497.8 3647315.3 3572963.2 5406856.4 2918440.4 3985508.2 3314764.2 2921439.8 4980054.7 5658245.9 4252951 3183307.5 4246167.6 3617588.2 7410201.9 3137260.3 4520801.1 5212793.4 3999920.1 3754088.9 3221703.8 2520877 3020622.8 2694403.4 9608584.3 2633087.6 2285312.3 3289600.9 4792067.8 2983084.7 5127872.5 4822753.5 3777983.5 4886934.4 4080150.8 3366662.8 4078621.5 3792396.1 3816778.8 3156767.8 3709650.5 4264360.6 3369887.7 3828497.8 4206671 4410902.2 5604447.6 2861581.3 4909506.3 3420890.6 4203426.8 5416938.4 4025654.1 4173168.6 4496520 4042909.6 5458850.4 4905910 6931412 3468148.3 4722070.4 928461 4264533.1 4191636.2 4248664.9 4515210.4 4127528.2 5231831 3894124.2 3571091 2858227.1 2708405.4 3592467.7 3298136.5 1775153.6 1227342.4 3127888.6 3558271.5 2299765.9 4963359.2 3654151.4 4702937 5447480.2 4924324.9 4024441.9 4528103.1 3969295.4 3732345 5309881.5 6573093.5 4221238.4 3433440.5 3423984.9 3361861.8 3575460.5 3574502.6 4042348.2 2685134.5 2237067.2 6386211 3859440.4 5068465 4531773.2 6663909 3873601.2 3568566.5 3927547.5 5900470.9 4913488.7 3813322 4564252 3981282.7 4517246.9 5475941 4523970.4 3229493 4450124.7 6341530.2 4178722.3 4391353.9 2532651.9 2428743.4 2524184.9 3465631.3 2513605.6 2277713.5 6364513.8 3455757 3731538.2 4898927.8 3050794.2 3892982.6 4393575.2 2439692 2832647.7 2920559.9 4842336 5943056.4 5148864 5039038.2 4196132.1 4159459.3 3159811.7 3869528.4 3715661.9 3821745.2 2491916.4 2257393.3 3920603.5 5290928.1 4622518.5 3912963 4183979.1 6267677.6 5174924 3578057.8 2352714.7 5592417.7 0 3399105.9 3255348 4533800.6 3291949.5 5002957.9 3958017.6 6516669.8 6095043.4 2714405 2872446.8 2994758.4 3420412.4 221.0921_46.2 C00643;C01017;C09985;C19716 5-Hydroxy-L-tryptophan;Oxitriptan;5-Hydroxytryptophan;5-HTP;Jasminine;N-Hydroxy-L-tryptophan M+H;M+H;M+H;M+H Multiple InChIKey=LDCYZAJDBXYCGN-VIFPVBQESA-N;InChIKey=LDCYZAJDBXYCGN-UHFFFAOYSA-N;NA;NA 221.0921 46.2 3;3;3;3 221.1172_16.7 436484 1189903.7 537357.5 685481.2 382768.9 359605.8 573917.5 413413 943712.3 428619.8 10386822.3 439769.3 485492.2 424918.8 404170.5 379228.7 392583 410171.8 3272128.5 414382.1 396581.9 407490.7 424024 3655213.5 353163.3 698625.5 917799.9 2337984.7 337500.2 11308024.8 431492.3 654422.2 5043739.6 394909.8 400498.1 4040028.3 3707743.7 477042.5 456614.3 426687.2 438644.8 462041.2 541752.7 627018.8 468467.7 461821.5 401530 465882.5 384958.9 0 448106.6 2360112.9 0 0 921904.7 67826.8 24947.9 0 41265.4 113643.5 3430215 5317672.1 0 0 2942915.4 0 6718.3 216832.7 394405.2 2592574.1 7677250.3 8093.4 0 48755.4 5037143.3 757044 0 12441.4 66534.7 307317 2017389.3 1217036.1 0 59860.8 252613.4 911698.5 911869.8 0 972857.5 2536413.5 5800925.1 5125011 0 0 0 0 79023.6 0 0 3515109.2 4835539 0 0 0 1463578.5 236679.4 0 1769873.1 26218.2 1317429.5 25076.3 468486.9 103666.8 739814 7954359.7 0 4922171.2 6430219.4 182143.4 181990.5 313746.2 7173712.4 0 0 2232559.7 0 0 4268845.8 3774000.4 178289.1 386757.8 413337.7 0 2157666.7 5496408.4 0 0 0 809366.7 12321.9 0 43783.4 0 1465535 142140.8 0 117330.8 0 106400.3 125544.1 0 0 4118629.5 4496726.2 47936.7 0 40945 229244.5 176107.3 124582.3 522426.2 0 2596447.1 1570552 8260263.8 2318996.1 9866.6 6400.1 6454252.8 773336.5 0 283827.4 21781.1 35768.4 1085771.3 8233500.6 5582308.5 0 419.5 2239403.8 729818.2 0 100337.9 2351122.3 256960.5 8517.9 34815.9 0 1471318.5 0 65958.5 55010 1867164.8 2389112.4 64798.6 18150.9 0 0 531150.1 1435776.4 0 0 90956.9 1068695.2 236296.5 257535.6 149802 162215.4 312853.1 6622383.4 178214 508847.8 145794.8 271594.9 646075.4 1782450 168506.6 254246.2 679862.7 472173.6 232001.5 201512.8 288049.9 0 642861.1 136755.2 9166683 173485.5 203411 1593115.1 1655040.8 120507.8 185795.9 2141579.8 118875.3 233007.5 252314.9 198633.2 9702412.2 1794066.1 291996.7 2296995.3 3627770.8 562404.8 189995.6 1258682.9 462374.2 221.1172_16.7 C09018;C09928;C12263 Precocene II;Precocene 2;Flossonol;12-Dimethoxy-4-2-(2-propenyloxy)ethenyl-benzene M+H;M+H;M+H Multiple NA;NA;NA 221.1172 16.7 2;2;2 221.1536_25.9 1951819.6 4685487.1 2323497.9 1444586.7 2825963.1 7099240.7 4610470.9 4652438 7534585.7 8286651 14594971.8 5187921 2428349.3 2400946 4924167.7 4590513.1 3142234.2 4146973.3 6888446.2 4505554.1 5916572.6 6502002.4 5040431.3 5093560.2 3565258.3 2095162.1 1270315.9 5300979.3 7395351.2 13940779.4 4041665.6 6217226.4 8118642.2 5897421.8 3631256 6896991.5 6385908.3 3272761.2 3958338.4 3913412.2 5230771.8 6267033.8 7292269.4 4241375.4 6772519 7201070.5 4692745.2 3715868.3 1899035 2825321.3 5208844.4 5608875.6 829200.2 651400.1 4713321.4 3804516.6 4319556.4 4593892.8 4006928.9 8567827.4 2795557.8 8461606.9 4483095.6 3840174.2 3124335.5 7910469.9 9134183.9 4930913.4 6537434.1 3540598.1 7621474.4 3412636.3 5337773.7 3081564.8 2453351.8 4101253.2 2215802.3 6999069.4 8423231.7 8336859.9 4619549.1 6636632.1 3186365.5 4186830.4 8086881.9 8549080.3 8177554.7 1968137.3 8089045.7 3841140.4 3567891.3 5604462.8 3571955.4 2890948.5 4913758.1 8009867.3 10543505.2 325468.1 1477090.2 6137867.9 5574936 1104299.9 729540.4 4739478 8337108.4 6052179 4575387 3402189.1 6930291.2 6477231.5 3804728.4 7531584.6 4759024.5 3852618.6 12223255.7 2970335 9130723.7 6659299.1 3348921.6 8854052.4 4153500.3 10394650.9 5780500.3 909180.5 5967042.3 5532439.9 3398471.5 3781342.4 6314347.5 4087713.8 2374128 8405843 4327558 7755757.9 2944951.5 5527579 3393455.7 1121485.7 8776945.3 5704824.2 5843689.8 3921445.6 4052343.4 2321213.1 7041573.2 4917973.3 2316666.9 1178255.9 5692449 5880284.1 2737087.9 1050990.9 10353035.3 3251818.4 4754327.4 3361244 4632254.5 5166134.6 4224191.3 4907902.3 5223571.8 5862497.8 4310234.7 6343096 6332732.6 6240566.2 7890322.2 4200712 10485535.7 3750409.9 4684706.2 4411830.4 4634565 3477466.8 1330966.6 5899570.2 6971272.6 3329976.6 4636135 4263509 12301307.2 4684634.6 3676268.7 5339136.3 4791282.4 4002471.7 4739515.9 4615138.5 1925781.2 4140751.3 4116159.9 3200418.8 14418462.2 4676487.4 6468192.3 4104240.7 1712256.9 840592.7 6687438 5646210.2 1471505 1845681.1 5140773.1 13074330.9 5932258.6 5018475 7615108 3722196.7 5948301.3 6004523.7 5594975.3 6986538.5 7426321.3 4160790.3 6475540.7 3381593.7 11782305.7 3777906.1 3900368.9 7066756.5 6728908.5 6107630.8 2010639 1412596.7 13451041.7 5067444.7 5652746.2 4750363 3349244.4 4836311.1 4647985.2 5187321 3258170 3284773.3 2105683.8 3828535.5 4015692 4926262.9 6741110.1 4451942.2 3941996.2 5958668.8 4299767.5 1973302.9 625133 5775472.3 3622245.7 221.1536_25.9 C09519;C09673 Oblongolide;Glutinosone M+H;M+H Multiple NA;NA 221.1536 25.9 3;3 221.1537_238.4 5069730.7 3906871.3 3677408.4 3020880 2840460.5 1817044.3 2457126.6 2126692.3 2270160.1 1935521.2 2274217.7 2528265.2 1182432.2 2514595.4 2550072 3437161.8 1787804.4 2564500 1556003.1 2359915 2417248.2 1485225.7 2144197.3 3069987.9 2252702.6 2111352.9 1283853.7 2041342.4 2487907 3251138.5 2081821.6 1694203.8 2481782.9 2399948.9 1902169.4 1181513.2 2461264.8 1931662.1 2837251.9 2250436.7 1486085.3 1697438.9 3599450.2 2771198.4 2425054.7 2310901.3 1379270.5 2451014.3 2667884.9 2087437.6 2429714.2 3879154.1 2684114.3 2926559.8 3005625.3 1845684.7 3075443.7 2702336.8 1070542.2 2825666.8 4227650.6 2394006.8 2974009.8 2834763.8 1936576 2447535.7 1799967.5 1890953.2 3205979.3 2160456.9 1275724.3 2430324.7 2274022.2 2757261.5 1414568.6 1684246.4 2374139.4 2132403.8 2094323 1423078.1 2589628.1 1407990.1 1109381.6 1941363.2 2308710.3 1965212.2 2885699.5 3628707.9 2415999 1231569.7 2191836.1 2182947.3 1772131.8 3609275.8 1845572.4 1998772.2 1501616.3 2619619.9 1807874.6 2622390.3 2835533.7 1578872 1519907.6 2019704.5 1685906.8 2545524.7 1755091 1540255 1718981.8 2747474.7 2127200.7 2329211.8 1761853.6 1938455 2043925.6 3405360.5 2749452.7 2550912.7 1656885 3006374 2214235.2 2005013.4 2623732.6 2471831.7 1174908 2085339.5 4054454.7 2284750.7 4323438.7 1242164 1981379.3 2038852.7 1574524.1 1360397.8 2377231.2 3216793.2 2410808.5 2187450.2 2734179.7 2076249.4 2802926.7 2446330.9 2254105.3 962869.2 3594376.9 2006844.4 2516041.7 2173056.1 3463833.3 3284181.2 2436774.9 2213699.3 2010884 2733310.9 2522762.8 2749064.7 2000449.1 2450836.4 1689527.4 2633732.2 2736143.3 1901721 2012206.1 1835885.2 3179055.7 1851271.2 3303115.4 3199172.6 1637483.2 2429267.1 3583107.4 3121793.3 1435453.5 1153629.4 1590415.6 2775185.2 2462608.5 1927344.2 2778325.6 1846138.2 1406517.5 2925412.2 2183123 1959924.2 2803921.9 2713103.3 2384965.7 3026839.7 747789.6 2339470.2 2986933 1763639.8 2025681.6 3053175 2405798.7 631462 1186837.2 1391086.7 3465254.3 2576629.9 2293676.2 4281061.8 1612692.1 2201640.2 1645301.2 2334266 3538522.9 1805159.9 2411120.9 1717581.2 3770556.9 2361748.9 2275300.3 1500006 3808454.5 2525293.9 1514454.2 3182451.7 2751948.7 2476313.5 2375922.3 1432986.7 2244571.5 2942243.6 1482450 1505220.1 2891535.5 1935386.9 1369098.9 1208505.5 2544647.3 1703324 2332491.2 2835217 1981940.2 2823544.5 1988967.1 2106799.3 2814961.6 1643248.9 1557230.6 2261068.2 2296931.7 1775624.1 3507517.9 1301966.6 2733572.4 221.1537_238.4 C09519;C09673 Oblongolide;Glutinosone M+H;M+H Multiple NA;NA 221.1537 238.4 3;3 221.1901_17.4 211936.6 289991.6 255794 225013.4 284392 296410.5 242906 1072455.3 486950.3 282518.2 257028.8 267329.9 263560.1 279115.1 241624.4 262963.7 266348.9 2773491.8 3618434.3 175711.4 212887.3 226273.2 211532.4 199668.3 212835.4 234649.6 172615.6 299730.3 138198.4 2818856.1 236811.2 1464324.7 3609593.4 209976 164074.2 218666.3 233622.1 263145.4 256653.9 425474.4 966400.7 3019404.3 1448753.2 846441 355932.1 447352.7 1467989.9 342019.9 217450.8 185637.3 167125.9 139677.1 1366634.9 0 1905019 2251354.9 116331.5 233928.5 136608.9 176603.6 3860253.8 199526.8 116870.8 73614.4 138673.2 1302894.2 204000.3 155526.7 1969295.4 221774.9 541936.6 223038 929740 335697.5 210515.5 116332.9 275958.8 345524.5 291242.5 329355.9 189172.9 584330.8 288317.7 258563.3 303500.6 339492.6 3788790.4 322164.8 287794.3 444665.3 232988.6 1707041.3 256541.2 307675.1 287596.6 564443.3 311274.8 285976.3 49274.6 0 69615.1 126396.3 69943.5 290860.3 1735475.2 237055.4 220040.1 264782.1 2493390.1 101208.9 90937.8 1583325.2 1852852.6 181214.1 99351.4 65564.4 785590.3 66872.5 116695.4 1207653.7 101706.4 1341591.3 79681.2 202467.4 2052850.7 3079553.3 256755.9 162824.6 116427 139915.4 185574.5 208450 764771 1178352.4 225537.3 146468.6 174332.9 109881.1 3797412.7 1633594.2 110163.1 1984429.3 165680.8 151535.9 132197.4 1110796.8 182623.4 156653.9 74553.4 114920.8 221910.6 131100.9 785057.8 162133.9 279294.8 354832.2 2304840.4 1918398.9 387639.4 286869 1285073.6 185401.6 112022.5 756617.5 147579.9 139728.4 465022 111940.4 247248.5 148285 0 229133.9 160287.7 216005.8 154174.7 273508.7 567411.8 228853.6 1736491.8 254799.4 4869887.3 321074.2 311423.9 195666.4 246741 633121.2 245376.2 2912561.4 249044.6 1432509 353261.9 614701.4 1146103.9 221159.6 2218199.9 309810.9 131295.1 194768.8 173880.2 115698.1 109357.9 101049.7 248300.6 383895.5 1111605.4 523408.9 3091819.7 88473.9 31912.3 304743.3 104978.2 536016.7 1877373.1 531616.5 1775751.9 194442.9 278568.9 203371.8 1463928.7 647916.2 742037.8 901975.8 17663.6 0 3406751.2 21735.4 1354512.4 71136.4 319800.5 1195219.1 177166.7 3889091.3 165169.4 19536.4 680629.3 1757715 11317.1 22945 942323.1 22810.1 358714.9 60371.4 132517 128563.2 106720.3 192628 303517 221.1901_17.4 C03461;C09719;C09720;C14550;C14693;C16908;C16945;C16974;C17462;C17915;C17953;C17955;C19676;C19711;C19938;C20229;C20307;C20325 2-trans6-trans-Farnesal;transtrans-Farnesal;Farnesal;(2E6E)-3711-Trimethyl-2610-dodecatrienal;(2E6E)-Farnesal;alpha-Santalol;beta-Santalol;4-n-Nonylphenol;4-Nonylphenol;p-Nonylphenol;Butylhydroxytoluene;BHT;26-Di-t-butyl-4-methylphenol;26-Di-tert-butyl-p-cresol;Butylated hydroxytoluene;26-Bis(11-dimethylethyl)-4-methylphenol;Caryophyllene epoxide;Caryophyllene oxide;Cyperol;Isocyperol;Alismol;Nootkatol;(5S)-Albaflavenol;(5R)-Albaflavenol;Germacra-1(10)411(13)-trien-12-ol;Solavetivol;Pentalen-13-ol;10-Hydroxy-alpha-humulene;Artemisinic alcohol;(11R)-Dihydroartemisinic aldehyde M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;InChIKey=OJYKYCDSGQGTRJ-WZUFQYTHNA-N;InChIKey=IGFHQQFPSIBGKE-UHFFFAOYSA-N;InChIKey=NLZUEZXRPGMBCV-UHFFFAOYSA-N;InChIKey=NVEQFIOZRFFVFW-UHFFFAOYNA-N;InChIKey=APWLDLGOYJHNIK-UHFFFAOYNA-N;InChIKey=CZFHAODYOVXPIQ-UHFFFAOYNA-N;NA;InChIKey=GFNWRKNVTHDNPV-UXOAXIEHSA-N;NA;NA;NA;NA;NA;NA;NA;NA 221.1901 17.4 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 221.2265_24.1 768915.7 0 0 0 3067587.4 887575.7 1224064.1 1655365.8 1540815.9 2076701 1999259.5 1240075.5 1383057.9 945581.3 1393896.1 946569 1261899.5 1554608 1617837.9 2126961.5 3111623.9 729891.6 1421255.9 3058201.4 1756126.7 0 242898 2511618.4 864303.2 849614.1 872897.2 864258.7 1401830.1 1351235.6 894624.4 2269967.9 1458121.6 1305641.7 1365018.1 2149841.3 326027.3 1723561.5 2031899.9 2242117.5 2880322.6 1660711.2 2092099.4 1502361.7 0 0 0 2673899.4 0 0 1781301.6 1020833.3 2667876.7 1833038.1 1480963.4 1640560.2 1862388.7 852351.8 1935406.1 1805310.2 1728544 1585298.2 2245065.1 1911222.2 670104.9 2302718.5 2096971.8 961784.5 1255540.3 1869660 0 0 908898.6 1812701.1 1927787.8 1701182.7 2889576.7 1264083.9 1641994.1 1108073.5 1182236.8 782992.1 1580077.8 897878.9 1666929.9 1661627.9 1202239.3 1176853 1295692.4 2852641 562685.2 1151835.5 2616455.3 0 0 0 0 0 0 1242035.4 2970632.5 2364309 1525690.5 3124159.1 1834422.8 1772240.2 1115306.8 1256250 1287071.7 1423479.7 1950657.7 867822.7 738269 916800.4 1558896.9 2022333.5 1060183.5 526725 1952076.5 291749.6 1624814.6 3093165.5 679901.1 2124440.4 2293065.2 1804501.4 1294413.8 1254156.9 388344.5 1146433.5 1549483.9 890855.9 1481637.7 414272.9 1753296.4 1463779.1 1758811.2 1831423.7 1112397.6 1241555.8 2584462 1775164.4 0 0 361690.6 867331.3 0 132414.9 2313541.7 1464727.3 52139.7 797867.1 2217903.8 1437504.2 2183504.1 1659457.8 1306452.9 538913.2 1397421.3 1740808.2 1004347.9 2372455.5 2295121 2016712.7 2169282.8 2758670.6 2012663.4 1892680.5 1749367.7 142118.2 370070.8 1605170.2 2607731.5 1368346.8 2171487.8 954867.8 1965448.2 1495215.3 1313592.5 1318518 1560867.5 2618994.8 1276305.2 826544 1225274.8 1754566.1 1190825.1 2176797.5 1598826.5 1235759.5 1208799.8 1588930.8 0 234317 1314554.5 816332.2 0 0 2056102 1276177.6 492004.5 917790.2 1659877.6 1993109.1 1103410.9 1320361.2 2029837.9 952109.2 2021690 1434852.1 1836551 1596293 746870.3 810507.2 1763130.7 3694484.8 1343678.5 2833275.6 0 0 1602729.1 875504.4 1097794.2 1804682.1 2159323.1 1807642.7 1274026.7 1790851.7 2064280.6 1632004.4 513039.7 1390872.5 1973979.7 1313951 1007318.2 1532163.5 1424091.7 1833267.3 1760885.5 0 0 0 1760485.8 221.2265_24.1 C06123;C16873 Hexadecenal;2-trans-Hexadecenal;Bombykol M+H-H2O;M+H-H2O Multiple NA;NA 221.2265 24.1 2;2 221.5092_203.7 298757.3 0 0 0 824021.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 675051.2 0 0 0 0 0 0 0 507918.6 0 702193.5 0 0 0 0 0 0 0 0 0 507453.6 0 0 535907.6 638793.1 751122.6 963017.7 739068.6 0 0 1528863.9 1782466.2 1397256.8 1530063.1 0 652394.5 646836.5 805065.2 663508.2 760331.3 677485.9 620010.7 933651.9 0 470553.9 434236.4 547227 1030225 605855.7 580585 667488.1 382485.2 506608 0 905177 1050205 608714.4 463713.9 528596.7 747933.5 551837.3 482471.1 631271.4 645440.7 664190.9 575386.3 686935.1 501648.8 570679.8 555629.9 549938.6 359264.1 0 774267.5 375995.6 457656.7 0 557541.2 709192.7 1277830.5 713841.5 0 0 1042744.3 666036.1 759372.1 430679 0 458791.5 453938.1 1799623 566768.2 457423.9 782436.4 584863.1 649639.7 513976.9 485327.8 570278.5 0 1346851.3 675008.8 0 0 731190.2 663120.5 471800.6 0 644898.5 0 602802.9 559311.3 752620.9 0 475985.8 0 0 0 0 598606.2 0 1195094.2 447424.3 0 0 0 0 0 1091314.2 0 1139910.7 0 0 0 648852.3 0 0 644650.4 603426.5 814468.5 481614.8 1592352.1 463546.3 0 0 633951.5 443036.2 685820.5 0 474662.5 897990.7 0 0 0 0 567069.4 696088.8 0 1996349.1 690723.5 660351.6 1021301.6 0 929667.5 605979.3 602152.3 543528.5 599027.7 782060.5 655427.6 832681.9 580475.3 663006.2 759177.6 0 595849.1 0 0 717501.7 1090149.9 654064.8 733879.9 340861 731500.4 721628.7 780554.7 788733.2 675205.4 724701.9 965634.5 847267.8 686515.4 0 740874.7 563339.5 426402.7 677688.4 527990.9 360373.6 587503 497229.6 832258.4 0 1239999.2 622689.1 576322.9 702723.9 483341.1 640287.8 278781.7 468698.1 843999.1 397357.8 868602.1 0 512142 0 702512.7 1008320.2 1501977.6 1548079.7 0 531092.7 777254.4 113250.3 626533 919704.6 221.5092_203.7 - - - - - 221.5092 203.7 4 221.9379_119.5 1184446.9 2533318.9 0 0 0 4290352 2374480.7 0 2371346.5 2326632.8 0 1995600.2 0 2797513.5 0 0 4286418 4422038.9 2275133.4 2156247.7 0 3981724 4002309.4 2038568.8 3475177.2 0 0 0 0 4556390.5 3080500.1 4552837.1 3394792.5 3797339.4 5584983 0 2647278.6 0 0 2311256.6 2662238.5 3309648.5 3226269.1 2240451 1929697.2 2059457.9 0 2226668.6 1739378.8 0 0 0 0 0 0 2642731.7 0 0 4623190.9 0 0 0 0 0 3236046.5 0 4092436.2 0 3533609.6 0 0 3006246.7 0 0 0 0 2045235.5 0 0 0 0 0 0 0 2255875.6 0 0 0 1285778.8 2521392.5 0 0 3009997.7 3987324.2 0 1775675.1 0 0 0 0 0 0 0 0 2835459.2 0 2304990.6 0 5489118.3 0 4009077.1 0 0 0 0 0 0 1610472 0 2744679 3561821.7 3084898.2 0 0 0 0 2672063.8 0 0 0 0 2648172.3 3050006.5 0 0 2470645.4 2191461.6 2277892.2 0 0 0 0 1870331.7 0 0 0 0 0 0 0 3304576.9 0 3783660.7 0 3167671.8 0 0 0 0 0 4184602.3 0 3938064.1 0 3600978.9 1583786 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2424099.8 0 0 0 0 0 0 0 0 0 0 0 0 0 4095617.7 0 0 0 0 0 0 0 0 2607802 0 0 0 0 0 0 0 0 3731992.6 0 0 0 0 0 0 0 0 0 0 0 0 1637768.3 0 0 0 0 0 0 4809108 0 0 0 0 0 221.9379_119.5 C13034 Bronopol M+Na Unique NA 221.9379 119.5 4 221.963_117.9 4717621.2 8202025.5 5152253.4 6163899.5 5009548.3 5146635.4 4870703.5 3326291.3 4598343.5 4507050.3 4317615.3 4137688.4 4316555.4 4907877.2 4503576.8 4550639.9 4961936.1 4955753.2 4637645.8 4384421.4 4519352.3 4908172.3 5101269.8 4935479.5 5355312.2 6234998.3 7471210.5 4361676.1 4587153.8 5521393.4 4722472.4 5507040.3 5299851.8 4795881 5957098 4770056.7 4689091 4923426.5 4396721.3 3498479.1 4222443.2 4485933.7 4291646.5 3380647.2 3494431.6 4511363.9 4347746.7 4528814.4 5217979.9 4348497.2 7319182.3 8463178.7 0 0 5788340.7 6065774.5 4634909.8 4299711 5849887.7 4606281.8 5586049 6007932 5045822.4 5147978.5 5416927 5170067.2 5248551.8 5241303.6 4840551.3 4970611.2 5238497.1 4847170.8 4088962 4220305.4 0 0 4272639.5 4869121.6 4098412.7 4491121.4 4290754.4 3565589.4 4704283.4 4418835.6 5526603 3954125.9 4589072.6 4958383.5 4525087.8 5095677.1 4833292.7 4374334.5 3896043.3 5567645.4 5064393 4140750.1 4137961.3 5381307.9 6158836 2107677.2 6924252.4 3934919.6 7451860.6 5045845.1 4837913.2 2999135 3933312.2 3423839.6 5670244.4 4659558.2 4007287.8 3879393.4 3976808.2 4983792.1 5038119.5 4320033.2 4602146.7 5101443.8 4745970.1 5072246.5 4913384 4036950.5 5292636.8 7328527.3 4816929.8 4789654.2 5047974.4 4539995.7 4162058.2 3654096 4191340 4428478.5 4945048.8 3779325.3 5032424.3 4251586.6 4511701.4 0 5153729.4 4228527.2 4701504.1 4551163.6 4236094.4 4508160.6 4948830.3 5071916 5683120.4 6969501.2 0 7595084.6 7746845.6 4125842 4270227.8 4661639.7 4416608.6 5331175.7 5297920.4 4860785.3 4105727.2 5354133.8 5457053.7 4579717.1 5492919.1 4666976.4 5473836.6 5272994.9 4758806.8 4191064 4485599.2 5734063.5 4858767.3 5043474.4 4546542.6 7033383.1 4901855.7 5071550.3 5026389.1 3448261.1 3826210.4 4389141.8 4420003.7 4805570.3 3879864 4652204.7 3789350.5 4269354 4430825.8 4089638.1 4064298.9 4469312.4 3884785.8 3946587.5 4022382.8 4562589 4669280.9 4911366.7 6304764.6 5705998.3 6766735.9 5195997.3 5832663.2 7674262.3 4714480 7149346.7 4411618.5 5187332.6 5697563.2 3607540.8 3732824.1 3939938.4 3534775 4093974.8 4848768.4 4552356.9 3636510.8 4682544.7 4551605.3 4853179.2 4206238.6 3832642.4 5821040.8 4372945.4 6169142.7 2965077 4540983.7 4717934 5650276 4129864.2 4655900.5 4044632.1 4566755.4 4607511.2 3912205.4 4753379 0 4606882.3 3593923 4284737.6 4785930.4 5650648.5 4958293.3 6043399.8 4814514.8 4673741.6 5426442.6 5682094.3 5615144.5 221.963_117.9 C06594;C14408;C18905 124-Trichlorobenzene;Trichlorobenzene A;123-Trichlorobenzene;Methylselenocysteine Se-oxide;Methylselenocysteine selenooxide M+ACN+H;M+ACN+H;M+Na Multiple NA;NA;NA 221.963 117.9 4;4;4 221.9881_68.9 15729692.1 11459884 13270040.2 12769395.7 10836039.1 21206545.4 19175388.4 16227840.4 18956458.5 17651609.4 18657420.8 16460007 13578406.9 16695409.8 22364154.9 16404934.4 15364773.8 14959149.9 19041048 19390290.8 18767553.6 19246954.1 16855576 14209190.7 19361472.7 11873889 11247208.9 15491427.8 21472980.2 17983383.4 17657992.2 17332962.3 16884622 14757836.4 19524574.4 16413148.7 17746045.7 19329829.9 20550050.2 14414602.6 14337662.7 16444158.2 22898083.8 15875036.8 15218389.2 20812074.7 16534597.3 15520310.9 12551319.1 11809362.1 10545101.6 12922078.6 11394314.8 12432865.5 14505179.7 19270802.2 19185245 20368874.9 18851056.9 17646779.3 20721933.5 19441233.5 19119639.7 12916638.7 20032568.1 19981431.2 16813760.3 16102055 19093620.2 19608855.2 17312448.2 16835461.8 20187733.6 22103663.9 11621662.6 11587848 15800244.3 21758682.1 16581777.9 19123181.5 14329837.2 18699808.6 19548538.2 15268617.1 17795990.1 16165272.8 17370569.6 13566517.7 18759247.3 13259865 18080090.3 12617103.5 15081154.2 19004318.8 16850486.6 15530059.1 15218915.9 11373686.4 10769300.2 12230109.7 11127992.5 11181758.5 10563425 17381724.1 19931664.4 17520684.8 18947062 16330833.6 15815353.8 22037522.8 18763951.3 16966490.8 20221132 17383049 17339456.3 15055397.4 14689088.7 12454246.1 15458149.8 19151407.4 13727221.8 17215041.9 18151571.6 11130456.8 19601314 14207069.3 24426224.7 17603264.7 14360988.1 17038598.6 16766858.2 13947019.3 20618754.1 19298221.9 16444915.4 13071320.3 17081632 0 19441418.7 12838489.4 14373950.6 17370035.3 15716724.1 15389576.7 15915458 20570831.6 14192492.6 14437249 13811511 11239594.7 15337896.3 7846642.4 14202982.3 12969434.2 16335960.3 14907103.2 19410569.1 11903784.6 11396543.4 16354192.1 16580511.7 15684845.6 13119744.4 19307596 19433758 19245800.4 18885969 20411590.6 22078337 21305603.6 17217724.6 18569173 17549295.3 13902443.5 10076220.6 15973123.7 16424771 18453275.4 17011133.4 19548450.1 23001800.1 15633583.2 20845947.5 17510365.8 16199442.7 18431855.5 15783120.3 15530058.5 15189429.5 16829064.5 16106818.7 16596694.6 14972634.1 17550104.1 17193261.4 16468513.3 15097625.9 13984926.5 11779889.7 11620019.7 11280257.5 10721757.4 18673206.3 18600433 18127123 19399778.2 18191126.8 23333743.3 18409743.1 13167235 17378861.5 17606694.9 17134900.3 20189537.1 17192712.5 18345972.8 19875596.9 17795587 18251983.9 18709113.5 17023952.9 19476677.6 11428657.3 11570452.5 18605134.5 18038428.2 16105844.1 14971540 19126598 16058454.2 18132881.2 15345870.1 18209108.7 19555957.6 0 15986695.9 15329441.5 15888066.4 12534253.1 21399299.4 17877246.5 19402177 14624278.6 11675360.1 11257658.7 10795464.2 14514833.8 221.9881_68.9 C19059 Barban M+H-2H2O Unique NA 221.9881 68.9 4 221.9934_95.7 6304575.3 4004616.7 2252133.9 3425951.2 2073919.8 0 1430061.9 3425719.7 3123685.1 2755386.7 2934926.3 3081396.7 3501948.7 3501087.3 2784003.7 0 2816185.4 1267241.2 0 2828720.5 3228597.8 2995261.9 1652775.7 2564455.4 1478647.1 3070854.8 0 1473185.6 1436759.7 1247947.8 2229007.3 2247560.9 3015704.1 1177539.8 1624597.6 2886356.4 2458921.8 3307972.6 2330265.2 3247588.4 980252.2 3598677.7 3176990.3 3399033.7 1180265.6 1300528.5 3035152.5 619401.3 2287037.8 2240029.5 9813049.7 2500729.4 4131521.2 7998233.7 6722630.9 1517431.8 1754592.6 1490676.8 1816711.4 1684346.5 1383450.6 985398.5 1423438.2 1873940.6 807926.6 1755217.5 1752490.8 1650634.5 1934636.4 1667721.8 1098044.2 1748378.9 2033119.9 1649910 1662387.4 2614093.7 7036951.6 10024775.5 1436479 1646383.2 1655788.6 1609068 1203502.9 1847444.7 1506948.3 1110186.5 2002164 1778363 1111548.1 688747.5 1578114.2 1293823.6 1773553.8 1202802.8 2030029 1627314.9 2037778.3 1508326.4 8195063.7 5674422.9 6088673.3 11373208.8 10752095.8 1654047.3 1537726 2084486 1700626.1 1464038.4 1918162.6 1920861.2 2349049.2 2190338.3 2131322.3 1901807.2 2034580.5 1685622.2 2383994.7 2319356.8 759284.9 2382024 1484315 614562.5 2173233.5 2326816.3 2195460.3 2088401.2 913885.4 2060846.1 1513908 2322615.5 1608380.9 2101781.1 2135423.7 2331641.5 2241512.2 2037814.4 2355208.6 1226787.6 1811821.2 2315344.5 2343708.8 1502306.4 2799063.5 1122965.2 2139595.6 1872847.1 2308462.8 1486596 406007.7 4424060.7 9061832.7 1263398.7 2081788.1 725230.5 1675078.7 2055194.1 1938296.5 1918898.3 1585845.1 2112443 1493838.1 1983997.4 1753600.3 2164843.3 1902893.9 1908650.5 2425869.2 1413026 1971092.3 1868333.6 2027830 1956737.4 846399.1 2188657 1674710.1 6632516.4 1999354.9 317923.7 1801968.1 1664463.4 1607580.8 6741031.3 1983967.1 2175698.3 1986798 1332189.5 1587112.7 1834217.3 1646682.5 1723651.7 2089991 1967864.8 1719243.2 1844443 2032171.7 12821662.3 1880555.3 2539778.6 1874040.1 1698318.5 1359940.8 2186128.3 4866427.4 4752447.2 1456916.7 8591652 11104328.8 1438369.5 4498551.3 1500014.6 1213924.2 1059612.9 1608318.5 1181932.5 1273718 1172315.3 1476679.8 1458105.8 4822176.1 1448250.3 7387988.8 5085915 1599365.4 3105980.7 4624526.7 4499296.8 1044500.3 1278641 4743096.2 1399128 4678836.1 3818674.8 4798618 1267931.9 1184973.3 1335380 1264559.8 1133929.5 1405482 1077049 1075913.3 5055841.9 1261372.8 1356361.3 3092308.4 1439934.3 1212305.2 221.9934_95.7 - - - - - 221.9934 95.7 4 221.994_19.2 1891979.7 543973 275028 328035.7 312847.5 333050.9 374086.3 441128.9 370411.4 350691 390106.7 408467 420170.1 408164.6 417131.2 381953.8 366690.4 419216 529952.3 407808.8 376326.5 351511.1 329916.4 384194.5 306935.3 171993.6 23558.2 154630.8 262809.1 243231.2 383943.5 426609.1 306532.5 303697.2 416275.8 354929.4 294265 335793.1 290787.3 338251.5 341073.9 315075.2 282440.5 325809.6 330946.3 364244.5 326117.3 336405.6 245698.1 160847 159503.1 200376.8 74892.3 0 199361.8 236746 299073.9 281075.3 292567.6 348743.6 392372.5 387455.4 807879.1 419734.1 677666.8 411811 509528.6 476487.3 384499.5 533655.9 432817.8 415724 359967 508044.5 188835.9 17185 136281.3 233436.3 255796.7 297729 362918.5 379584.6 370344.2 375705 258304.5 385875.6 403389.2 477459.5 362635 628151.5 395242.1 400560.2 429696.6 457704.9 410238.5 419411.4 428156.6 322147 241972 0 0 86880.8 229517.1 111691.5 157837.1 228217.1 352359.6 256259.5 298554.4 285956.3 373143.8 329009.6 372307.8 344884.4 389079.7 248864 469772.5 385612.5 452963.5 438338.2 500722.9 403017 430409.1 257439.2 216759.5 364633.3 492748.9 414535.8 359316.1 378009.2 380735 394663.7 430966.9 403825.2 375158.1 418671.8 426424.5 941974.9 538621.3 457814 384519.6 472960.8 493311 427840.5 435527 366928 224620.4 89290 0 2095985.3 275305.6 291384.3 306347.5 308793.3 316514.2 324839.9 327015 336558.3 374404.5 394111.1 325781.6 332880.2 345613.1 349289.9 341393.3 338956.1 347120.5 376691.2 334491.2 336875.5 354220.1 346651.7 344990.1 307801.8 270212.7 313903.7 316876.5 338314.4 315746.6 348085.1 322305.4 323085.7 317799.9 311969.7 329779 334015.7 326503.6 333861.4 293142.8 350763.3 315867.4 332962.3 328003.8 325600.3 318217.2 314842.3 301105.6 358776.2 314361.9 261035 154592.4 182166.4 210570.2 320780.3 359478.6 335572.1 368699.1 378388.7 436439.7 429188.7 514669.7 411962.9 383284 369693.8 458858.7 387191.9 465261.6 433445.5 375662.2 388992.8 408851.2 381791 260924.7 235194.5 202841.8 259905.4 264246.9 346123.4 370686.7 359647.1 362756.1 310017.7 594635.1 310812 624192.1 438860 324884.1 364563.4 314289.9 332267.2 366236.8 356489.8 285988.2 204412.3 231653.7 245569.1 290294.1 221.994_19.2 - - - - - 221.994 19.2 4 222.0059_53.9 2824691.9 2148369.5 2944981.3 2616841 5275928.1 5457331.4 3224992.1 5135871.6 4294916.1 4908921.6 4122571.9 4739078.6 4700324 6147072.5 2983877.2 3773513.6 4138690 5373236.2 4334725.9 4669502.3 4053639.9 4857142.8 2833150.4 3360024.3 3701544.2 3270584.9 3460725.6 3058486.9 5849895.2 4950695.1 4962024 5408848.3 3459872.5 4013075.6 7170957.8 3255355.3 3083759.1 3114848.2 3822634.6 4224051.6 2772533.1 4486688.4 3645880.7 4107321.6 4332433.3 4209545.8 3839755.8 3144025 3702019.1 3043299 2053020.4 3674419.3 4232085 6574235.1 5689472.2 4059727 4633645.4 4416582.1 4594805.1 4068830.9 5830672.5 6765218.5 4634950.6 4285923.9 5609389.2 4537617.2 4083263.2 3731740.4 4638854.2 3851791.1 6365601.7 3563249.6 3565372.6 3000077.3 3916349.7 4034066.3 4061423.9 4420822.3 3090077.7 4650595.5 2875440 4941182.2 5302830.5 3337008.4 4140126.2 4210329.8 3424677.5 4118416.4 4129175.6 2744941 4021564.1 2833518.1 2902014.7 3657040.6 3709277.9 2957608.2 3325133.4 1821160.4 1666534.8 3188584.3 2626015.3 3900934.2 2475494.5 4293545.9 3287124.3 2421682.4 4990249.9 5101870.8 5680326.2 5609506.7 4927346 5119381 4608399.2 3629941.6 4634622.9 3453340 3481620.6 4297110.8 4586569.2 2989490.7 3949508.7 4851786.2 4205323.6 2074615.5 5192086 4212070.8 6987679 3764037 3952689.1 4537874.5 3690801.1 3445810.1 4532332.7 5022007.9 3259188.4 3241595.5 3741609 0 2717288.8 3501328.6 3767082 3926931.1 4168659.7 3092840.4 3305322.3 5334008.8 1854385.4 3897738.2 2840950.7 2378938 2472579.9 1777296.4 4678761.1 4973137.5 4114711.9 4392659.3 3269714.3 3521494.8 3549093.1 4288193.9 4701170.7 4428980.5 3404741.5 3260710 4844886.2 5532451.2 3385025.1 3401873.2 7986882.6 3516255.3 3558899.6 4055037.8 4190695.8 2673653.3 2047055.7 3211239.6 4740452.3 4115715.2 5461285 3940207.6 3943537.8 4227945.6 3233741.2 3292181 4630109.8 5045854.3 4315420.6 3365034.5 5245871 4643015.7 4645455.9 4414995.5 4711135.5 4427126.4 4608838.4 4183472.8 4036285.7 2192658.8 2440226.5 2412845.2 2575905.4 2293009.2 4105304.1 4135748 5013952 4396028.8 5389084.4 5537195.1 3960444.2 3502110 3710090.6 3914271.9 4113425.7 4398667.1 7169882.1 3859569.1 4318883.2 3806921.8 3908793.5 4916600 2782436.9 5350567 2656932.5 3129634.3 4220475.1 5843207.7 4445249.4 5089848.2 3300026.5 4053325.1 3766805.5 3291740.5 3862652 3263724.2 0 2983477.5 2774799.3 4952822.3 3266633.8 4601272.1 5149321.5 4189562.4 3157283.8 2948581.4 1705106.1 3325095.8 3103032.1 222.0059_53.9 C18920 Fluoromidine M+H Unique NA 222.0059 53.9 3 222.055_119.2 5886899.5 7240031.7 5856510.2 5979780.8 4690144.1 582398.6 5418303.8 4502256.9 2598823.7 4179702.6 4884909.6 3919123.4 3878949.8 2133537.5 4296986.7 1895173 4128560.9 3419827.3 4283181.7 3970338.7 5896032.6 3126716.5 4331408.2 4306777.4 1640459.9 7027459.3 7135952.9 3984800 4239890.6 5192921.7 4242762.1 1843179 3247389.3 3992328.5 2238129.7 4722528.2 2987308 5257300.9 4063980.6 3400028.8 3542258 3751051.9 3023431.6 3592878 3793783.3 3942995.4 5118545.9 3709202.9 6084709.1 5113385.5 8791714.3 7578837.5 7301420.7 10899296.4 0 3721920.8 3373087.7 3891908.9 4343738.8 3388540.9 4108961.9 2111268.9 0 3906306.9 2603776.6 4058666 4456765.2 3652676.4 3889728.5 3506267.8 3899695.5 3255182.8 3709279.3 3311378.9 6774381.8 7398980.5 3590483 2471566.2 3106262.3 3834271.5 3716299.2 3380866.1 2742656.5 3670965.6 3699763.6 4525480.9 3869327.3 4200957.3 3752192.6 3558331.5 3436122.6 4686580.3 3480577.3 2850352.8 3366261.7 3402952.4 3787299.1 5528686.1 7050752.4 8690692.1 10739166 9020930 8632804.6 2486750.4 2709859.5 3563923.8 3470389.8 3813776.6 3588163.8 4130203.8 4170791.7 3280247.3 3501489.1 3497843.6 3658383.1 4372115.7 4531990.1 4168632.7 3810996.6 3720046.2 3745427.5 3755326 3928294.1 5941401.6 3429513.2 3758840.1 3582459.5 2591121.6 4027320.2 3863349.5 3630858.5 3233697.7 4137554.2 3648842.9 3403120.3 4211129.6 3022880.9 3855356.7 3512026.7 4367715.6 4114330.2 3973186.4 3780587.5 0 3603096.6 3487587.5 6437766.5 6124308.4 8859029.3 0 8024459.5 3877983.4 4344258.1 2419253.9 2228869.3 5654416.1 3462258.4 0 3889979.3 0 4657478.6 3367847 3832230.2 3462487.6 3833762.5 4450119 4426351.5 3749139.8 3356147.4 3838505.3 4349531.1 3316965.4 4478355.5 9898932.7 4935083.2 4186731.4 4775422.2 4214502.7 3930086.5 4728431.4 3921595.2 3131703.8 3612728.4 3518471 3676326.5 0 4436394.5 4016129 3956814.9 2576055.5 3286224.4 0 4384455.7 4803207.4 2815384.4 3815760.6 6336080.7 2548883.4 8611125.9 8336967 4069105 7868340 3574285.2 4465104.5 4863853.6 4689505.4 0 4260097.1 4447216.9 4990442 4532450.6 4134651.5 3137299.3 4191879 0 4670243.4 4905754.3 4072340.7 2513709 5387240 2902066.1 4625258.2 7368762.9 7159720.1 1129665.4 2758834.3 3621350.9 567818.9 3675183.2 2828335.8 5796019 4930213.6 4513322.9 3012806 2338591.5 3965626.1 5476900.7 3895691.9 1678498.3 4219692.4 1996908.8 4738655.7 4485580.7 6336942.1 5162540.6 4201368 2092346.2 222.055_119.2 C08477;C10583;C11164;C18406 Dianthalexin;7-Hydroxy-2-phenyl-4H-31-benzoxazin-4-one;Crinasiadine;CCCP;Carbonyl cyanide m-chlorophenyl hydrazone;Pyraclofos M+H-H2O;M+H-H2O;M+NH4;M+2ACN+2H Multiple NA;NA;NA;NA 222.055 119.2 4;4;4;4 222.0754_25.7 0 0 0 0 848671.7 717766.8 1080338.3 1149945.5 1335748.4 1855556.6 1169267.8 512147.8 674540.2 1084564.4 917887.4 817592.5 1019977.9 721765.3 1546323.6 1077433.1 1034343.2 2164901.5 854033.7 1114188.4 533666.5 1753260.1 0 807966 3819561.7 182781.6 1299591.7 347462.1 1423967.3 834840.1 330590.3 915639.1 1026595.7 1035770.8 1957083.8 774180.1 1240595.2 183023.2 724798.9 760081.7 2645754.9 1534360.2 1269885.8 1768496.9 613186.3 0 5333382 0 0 0 0 1412428.9 3180021.4 402429 0 928795.9 1251937.3 1438149.4 1611771.4 1076921.7 1326702.1 0 941384.5 829198.5 1353692.3 1196931 1618341.9 547581.6 868140.4 1100392.4 0 0 0 0 808322.9 437645.1 603042.9 0 0 168104.5 1266831.1 1256934 1516924.7 841293.8 1872119 3327328.8 0 961382.6 1088557.1 0 554032.6 1507029.9 1109922.3 0 0 0 0 2795544.9 0 0 0 1039169.8 429054.9 541297.1 815986.4 2292523.3 2091259 584205.1 1266284.2 511061.6 2411084.6 870104.1 805632 924142.2 2174923.8 1365998.5 2186529.5 1286609.2 1314427.8 0 1829090.9 4568062.9 0 221286.7 611181.8 592463.6 631665.8 635440.9 334904.2 729643.4 654097.1 1146167.2 923986 0 1007076 2492927.4 672819.4 942890.1 1896064.2 1074195 331384.3 973093.5 0 0 0 0 0 1991518.7 1432066.5 616995.2 0 435570.6 384260.1 542821.6 753896.5 900029.3 1126634.6 953662.9 1078305.2 416184.8 704525.9 0 1439494.7 1596449.9 1902752.4 0 189024.3 1326799.1 752313.7 0 1326007 2621943.2 576610.4 2502419.9 881940.9 999521.9 4435254.3 838869 3688698.7 361086.7 642362.2 712361.9 2461966.2 1644376.8 923363.4 0 667003 367343.3 2140797.2 1148827.1 833141.5 1397713.4 0 0 0 0 1514263.6 0 0 2150611.4 676562.9 1753394 1750273 854687.5 1075391 696582.1 1062325.7 2240864.4 4610864.7 670860.9 0 3925404.3 968650.7 1361728.3 698912.2 742177.4 0 776782.9 0 0 2114684.2 3645180.8 0 872797.1 933276.4 0 1159982.7 813928.1 1227972.8 1429257.6 0 1169385.9 622659.5 1065784.7 1853686 563708.7 983254.2 0 0 0 0 0 737633.9 222.0754_25.7 C05657 6-Hydroxyindolelactate M+H Unique NA 222.0754 25.7 3 222.098_42.8 4272152.2 4403866.9 1655418.6 2770611.9 753385.6 768137.4 1587388.7 1163887.9 3171286.1 6416335.4 2316722.5 633916.1 7456306 1315798.7 7516045.7 682340.4 693974.3 868577.1 2374504.7 4678555.4 9087612.4 9447501.6 3120721.1 727956.9 1962433 2219066.9 1601838.5 6802592.5 11176512 4240678.2 744970.3 6120476.4 895231.9 9491160.1 2298075 1805761.1 1372136.3 3042145.9 1445996.7 6256612.6 704766.3 1588353.4 5054291.6 8257273.8 8886008.2 2186311.8 1413886.5 956390 4987410.7 3947072.4 5652808.6 344020.7 7572460 0 1008837.5 7477118.4 3272204.7 743976.8 6453238.2 6964815.6 4737332.6 2270010.9 4242872.2 4985252.1 4461966 3037679 8521027 1681452.9 2520021.2 5190009.6 1591768.2 6214661.5 1255589.8 0 1903738.7 6746790.6 3051425.4 3408676.2 4739289.5 3913686 2634453.7 9596777.1 4213433 295627.7 3805679.4 1873986.9 3519835.3 291840.3 5353571.3 2977518.1 3020487.9 0 6256824.4 732341.6 0 4170429.2 3503988.7 997376.4 6230719.3 2036293.1 0 0 4673804.9 2048518.2 2953110.2 6300999.2 3563351.1 6715656.4 1350736.4 1406372.5 1534478.3 2277347.2 2340305.6 2070864.3 4736766.8 3366912.3 2177427.7 13385974.7 9891639.7 2531108.7 5611348.4 11174816.9 1122801.4 3410388.8 7387262 3433846 0 1506781.4 8019713.1 2062117 1771757.7 1091112.7 4224559.2 4653985.1 5134759.1 467233.2 986280.9 0 2700786.8 341485.1 3584801.1 5920824 3089023.7 639722.5 2076835.5 5049745.4 6007361.3 2259290.6 2615166.9 6270720.7 1977378.7 2896607.2 2354369.7 1704179.1 1243559.6 685403.3 1084762.2 2857872.7 784402.3 5692786.1 621887.3 7130545.6 1074316 117250.5 970880 1049176.9 498206.1 8307536.3 2660337.4 3111472.5 104138.7 570693.2 1521845.8 6967307.4 4535525.2 6688985.4 10248987 5033162.5 3233417.4 3484260.3 3016847 4383414.3 10465867.9 7256527.6 8332011.1 2762195.2 2591797.8 4475414.2 4139357.2 1265250.3 5369021.7 2344724.6 595644.1 5844793.5 556035.8 2618360.2 4305727.4 9374241 2468329.4 3193868.1 4171015 4863690.5 5371825.9 4986718.1 3672849.9 3077311.8 1880982.2 1378780 4551467.5 3585841.5 4262945.7 2705918.7 8184618.1 1590849.4 2358995.2 3385989.7 3530662.1 1333522.6 5227766.6 1456682.8 1792930.6 1882165.1 6427239.9 4020982.3 6698925.7 3339202.1 2806262.6 2179021 3031221.8 16562212.2 1434480.7 14871621.5 3844165.6 1886879 912935.4 6436522.4 2396097.6 2240132.3 1724268.9 2296858 2565170.1 3940393.6 1507042.5 1838912 1637940.4 2046228.7 2528010.8 222.098_42.8 C00645;C00645;C00645;C00645;C00645;C00645;C00645;C00645;C00645 N-Acetylhexosamine;N-Acetyl-D-hexosamine;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-D-glucosamine;N-Acetylchitosamine;2-Acetamido-2-deoxy-D-glucose;GlcNAc;N-Acetyl-alpha-D-glucosamine;N-Acetyl-beta-D-galactosamine;N-Acetyl-beta-D-glucosamine;Pyrimidodiazepine;2-Amino-6-acetyl-3789-tetrahydro-3H-pyrimido45-b14diazepin-4-one M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=OVRNDRQMDRJTHS-OZRXBMAMSA-N;InChIKey=OVRNDRQMDRJTHS-OZRXBMAMSA-N;InChIKey=OVRNDRQMDRJTHS-OZRXBMAMSA-N;InChIKey=OVRNDRQMDRJTHS-OZRXBMAMSA-N;InChIKey=OVRNDRQMDRJTHS-OZRXBMAMSA-N;InChIKey=OVRNDRQMDRJTHS-OZRXBMAMSA-N;InChIKey=OVRNDRQMDRJTHS-OZRXBMAMSA-N;InChIKey=OVRNDRQMDRJTHS-OZRXBMAMSA-N;InChIKey=OVRNDRQMDRJTHS-OZRXBMAMSA-N 222.098 42.8 1;1;1;1;1;1;1;1;1 222.1432_258.1 0 0 0 0 0 0 679649.1 699931.7 905149.7 1208072.9 1065258.7 1275720.2 1157619.3 1471151.9 1517790 2443737.7 1290854.5 1974598.1 2321511.8 2700962.4 1516527.4 1582366.9 2029371.9 1920293.3 1718521.7 2163426 2545331.1 2120475.2 2170918.8 2372274.9 2099917.4 2245704.4 3371235.4 2141822.9 1962731.8 1863084.2 2025317.8 3978771.4 3289720.2 3116160.1 3339753.7 4302550.1 2881692.9 3182835.3 3304481.7 3505950.6 4539993.2 3685920.9 3565836 2407557.6 2415167.1 1792383.6 990632.2 1398587.3 1770976.3 1204599.1 1274049.2 1640098.7 2307640.2 886145 2886926.9 2667642.4 1325531.9 2114470.6 2056495.2 1994486.6 1712944.9 1410349.6 1984783.4 1984029.3 3030310.8 2239193.9 2966217 1707780.8 1665283.7 3650964.1 1507930.8 4216489.6 3677144.8 1593145.1 2501557.7 2301880.8 4122725.7 4847221.7 1116837 5244373.1 3423854 4619597.5 2880742.7 3909810.3 1955426.3 2558138.3 3362386.3 848980.5 1600745.3 2119998.2 2144481.9 1838035.2 1120923.8 4212191.1 1585873.7 1185027.1 1268700.3 2050491.2 2419395.8 1299259 2173394.3 2482894.7 1737116.7 2296550.1 843166.9 3064138.4 1652163.8 3367319.4 2798221.7 2839357.2 3455794.4 2018184.8 4326233.7 2389420.5 1261002.8 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408367.6 446889 10828197.9 0 0 9733956.9 7068140.3 161502.3 487900.7 313625.1 793352.8 138292.7 375863.5 1526171.4 170979.7 365647.7 345498.2 783404.7 230862.9 256777.1 417808.4 343037.7 231727.5 354372.7 970262.9 273632.6 350832.4 396828.2 310936 0 1815013.4 163461.3 333905.6 1899719.2 296480.1 2367100.4 227535.3 164235.5 267226.1 222596.2 264065.9 236553.7 476273.2 563770.5 218247.9 870544.1 240008.9 243959.5 279125.4 264206.4 201139 210246 8755018.6 219257.1 12748525.5 14409013.5 0 0 299317.3 627519.3 413595.6 499705.1 322654.8 338086.7 3592538.2 406884.3 483899.2 333873.7 459168.5 419759.2 334329.5 1274894.4 1499844.7 624208.1 428590.4 339944.6 401832.1 882046.3 0 0 206049.6 333267.4 325108.2 384972.5 324507.8 402222.8 367122.3 340276.1 423412.8 404515.3 992970.4 399203.6 387356.7 226730.5 334774 390668 632893.2 286744.8 333844.1 7985051.9 2858909.3 5223034.9 301534.8 222.9541_26.1 - - - - - 222.9541 26.1 4 222.9616_118 1789043.8 4835181.9 4409556.6 4461769.4 3358704.2 3296301.6 3352688.6 2502659.1 3204691.4 3511301.3 3214842.2 2797456.8 2750590.1 2515069.7 3269877.1 2904746.3 2827623 3388214.5 2107166 3281296.2 2834638.9 2262579.8 3322659.1 2688903 2914432.2 4032122.3 4095496 3293326.7 3102078.7 3518851.2 3226094.6 3331741.3 3658562.7 3913240.5 3210805.5 3434843.2 3245151.1 2907714.4 2990549.3 2498887.9 2648439.4 2867787.4 2640692.1 3148835.6 3351073.5 2237930.1 3438063.4 3046705.9 4298558 4138161 7187633.8 0 0 0 3625115.7 3814711.9 3438410.6 3481823.7 4789448.8 2699318.5 3155412.4 2674799.2 3048956.1 2590851.5 3181365.5 3202316.2 3165568.6 3716259.7 3253136.1 3423885.1 1989054.6 2485825.1 2980913.4 2446909.3 0 0 3843064.9 2539398.9 3128902.2 3007568.1 3381419.9 2194431.9 2759085.9 2678675.5 3295642 3045848.8 2517278.3 2557527.5 2871393.2 3212165.6 3650166.2 3026362.4 3308257.1 3441536.1 3676540.3 3369560.5 3314317 4382770.5 7100405.6 0 0 5255114.1 4574013.4 3370646.3 3318973.2 2309368.5 2473072.2 2438985.4 3789319 3749153.7 4134047 3526521 3995862.5 2673693.9 2945128.4 3150286.7 2559290.8 3061570.1 2903816.9 3685848.1 3310664.6 3290370.4 2570997.7 6322758.2 3073983 2209309.5 3336842.6 3311202.1 2884066.3 3371897.7 2473310.4 3244137.2 3397424.1 2163800.8 3070322.3 2052094.1 2838495.1 0 1972474.7 2623650.2 3267214.4 3460643 3117319.6 3199147.9 2628799.5 3811697.9 0 0 0 4377958.7 5057232.9 4121195.3 2816578.9 2923732.8 3190684.3 3865118.1 3131285.7 2311155 3342471.4 3162122.8 1329064.4 2734185.8 2792852.3 3010272.7 3436329.7 2792205 2617970.7 3306531.6 3861637.7 3034731.7 3813858.5 3180926.7 3913617.6 0 3557526.8 2116301.9 2349681.1 3327036.6 3875144.4 3755409.1 3586661.5 3321401.5 2371628.1 3943069.2 3386445.6 2317182.1 4113189.2 2077598.2 1650600.3 3769060.7 2693179.6 3421019.9 3331630.6 2423956.5 3408292.2 4211858.1 5179252.8 3936970.6 3515684.2 0 4854090.6 4586240.2 2765507.2 3289436.8 4012804.4 3821015.6 3307990 2358087.1 1600538.8 2780692.9 2889702.6 3488998.5 3414521.5 3435665.5 2876891.7 3809213.4 3119943.4 2807967.5 3646233.3 3270889.3 4005097.2 2147524.4 0 0 3798280.8 3393185.1 3421530.4 3382482.1 2584280 2439805.2 3039375.1 2708551.2 3056674.2 3356742.2 0 2149949.7 3364350.1 2520467 2802982.4 3423191.9 1540771.3 3452121.6 2859407.9 3445922.1 5715297.8 4774969.1 3508125.3 222.9616_118 - - - - - 222.9616 118 4 222.9915_71.6 2105420.2 0 322556 316205.1 791995.2 672514.7 920949.2 243820.7 1166923.4 499233.3 2028871.8 1284009.8 948135.6 535423.1 616907.9 1072888 1988422.2 1340391.1 1716676.8 693639.1 1048948.7 648148.7 1204470.4 503781.1 619911.4 0 0 2300404.9 1261570.5 478912.7 514789.7 1298706.1 1421026.4 501818.6 818771.3 811853.8 485316.3 570694.9 683736.7 1422828.1 407739.8 492666.2 640744.8 395604.8 616599.7 501112.4 240462.9 492796.1 886352.8 0 0 1008701.4 0 0 1978992.3 1710960.8 610206.3 652348.4 560587.4 771591.7 639871.6 706314 608053.4 444187.7 765383.5 1270361 608291.7 941890.8 555731.8 1084519.4 3718018.2 628894.5 1146247.6 685746.7 0 940206.1 538191.5 719039.6 728713.8 873822.8 871610.5 948381.8 892473.9 811108.3 520217.4 647354.4 603862 1441504.5 603114.2 770967 970932.1 1267960.6 531989.9 594799.7 621520.8 515913.2 623527.3 0 1075004.2 437707.5 0 1275430.5 0 544530.8 737445.9 479213.2 900732.5 353936.1 1055312.2 2499321.2 521120.7 462308 793594.2 319480.6 1860115.4 431648.2 1876017.6 1170749.5 909444.6 1766181.2 494539.6 1065747.8 564140.8 0 635399.8 1946362.7 1359707.6 499023.6 1002453.8 1101401.2 457137.8 410279.4 676563.6 845793.9 555446 814137.7 325095.5 0 479573.6 965897.5 406932.8 538630.5 831833.3 565281 810428.8 490851.1 1606737 0 0 0 350722.5 224326.8 771362.1 435665.2 1045795.5 440729.4 1160527.3 525432.8 911980.4 310533 829216.9 1336113.3 696605 748483.6 1944635.2 1228358.7 406341.1 650499.2 489388.4 648040.1 467399 624918.5 586327 0 353418.8 1594654.9 1934989.8 1001849.1 361701.2 478707.9 820314.6 962113.2 665773.6 915357 1355680.7 590193.2 1930855.9 810332.6 2054828.4 2369463.8 416541.1 1061532.4 408435.1 724559.2 522812 567611.3 1003852.3 0 0 0 0 0 694523 859992.3 596807.5 622436.6 1752211.2 912917.8 869366.9 1852890.3 552581.6 782094.1 2794725.7 536317.5 1954701.1 685470.1 678296.5 742533.6 723476.1 2085202.4 622852.8 523090.6 0 0 701861.5 492417 442686.6 973917.5 739411.6 1098014.4 508945 417606.1 791958.2 812931.9 0 707507.7 652335.8 631286.7 617188.3 1014397.5 794626.4 472200.3 555323.1 338120 0 0 436152.6 222.9915_71.6 C06675;C06676 3-Sulfomuconate;4-Sulfolactone;4-Carboxymethyl-4-sulfobut-2-en-4-olide;4-Sulfomuconolactone M+H;M+H Multiple NA;NA 222.9915 71.6 3;3 223.0148_108.3 1277250.3 0 0 0 0 0 137682.6 187951.9 708640.5 78186.5 937373.7 749114.7 1311556.4 247315.6 161340.9 80092.8 0 527317.4 574097.6 138937.3 799013.5 410920.8 0 766020.1 80836.6 0 0 0 82268.7 0 80955.4 0 153232.1 0 174094.3 116878.7 121102.2 39646.5 123207.4 83586.1 0 0 0 1140142.7 94702.4 66191.7 166094 85873.2 0 0 0 0 0 0 1393064.9 0 156919 94858.1 0 196859.7 0 0 119627.5 1120368.6 122940.9 0 0 0 119447.5 237708.5 0 0 141883.6 0 0 0 67350.4 0 234636.7 0 0 0 0 0 141837 142656.2 0 0 121048.1 0 0 336569.9 0 0 667409.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144831.2 0 0 165632.3 129205.6 802086.5 98751.3 0 0 0 0 0 0 0 0 0 0 0 115761.6 0 1649353.3 102088.9 0 0 0 0 0 0 175221.5 380726.6 0 219592.4 367142.2 0 311481.5 0 0 0 0 0 0 0 0 0 0 0 0 71262.3 0 0 896479.4 37285 0 0 0 0 0 33248 576565.5 0 0 0 353441.8 0 0 0 0 0 0 948156.1 0 0 0 0 0 0 0 0 0 0 0 0 0 100081.3 0 0 0 0 0 0 0 0 0 0 0 0 188966.1 0 0 78873.5 0 0 729573.3 0 0 0 0 56410 0 0 0 0 61106.7 0 0 0 991533.8 0 0 0 0 0 0 0 603603 118003.1 0 0 89454.9 0 0 0 0 0 0 0 0 0 223.0148_108.3 C12284;C13701;C18528 Saccharin sodium anhydrous;2-(4-Chlorophenoxy)propionic acid;2-(p-Chlorophenoxy)propionic acid;CPP;MCPA;(2-Methyl-4-chlorophenoxy)acetic acid M+NH4;M+Na;M+Na Multiple NA;NA;NA 223.0148 108.3 4;4;4 223.0391_141.9 0 1293554.7 7841837.3 7746830.1 0 0 0 1800284 1661700.2 2329003.1 2220865.8 1656737.1 2303091.7 0 2605555.3 0 2044380.1 0 0 2563533.8 2068119.2 2007085.7 1410672.4 0 1546557.5 23188957.5 18611645.8 3334984.5 2701717.7 1960061 0 2014474.6 2211706.9 2239773.4 0 1402392.6 1453281.1 2217953.5 1720827.6 2028671.9 0 2814860.1 2165227.5 2625915.9 2592658.2 2836541.2 1647630.5 1529168 13269353.1 15528508.9 4221187.8 4456115.2 18275117.9 17167088.1 2060353.3 2708526.8 2644505.2 2875471.3 3238654.8 2484864.7 1956045 2878707.1 1291997.4 2911530.7 1450907 3239377.6 2969607.1 3355989 2266969.4 3256147.3 1928176.5 2371483.9 1458875.8 2305641 18759508.5 10146614.7 2704851.6 4148166.9 1693667.6 1240690.6 1372161.9 1502870.1 3382738.1 1680246.8 1409516.5 1953978 2220549.5 2364093 2646472.1 2156132.3 2502873.2 2426057.2 687925.9 1983031.4 1852013.8 948724.6 2387083.9 22475805.7 12506597.1 2430549.5 2817789.1 14432203.8 11185492.4 852792.3 2809103.8 1785431.4 1593181.9 4141347.7 3735512.9 4413688.8 1298385.4 3363959.9 1522539.4 3719668.1 3522556.7 4336029 0 21887.7 3780821.9 2359742.9 1917996.4 2147135.2 2135986.6 26207226.8 2385593 3157726.9 1024346.3 2715897 1514290.4 2116386.1 1914816.6 1844310.7 3304730.7 3583607.1 3207345.4 2192548.2 1794230.7 0 4081338.3 4234942.7 2531987.3 0 3040037.7 3500630.5 3562287.9 4075396.9 13129212.8 4165913.5 6134962.8 5001227 3741966.6 7699844.8 0 0 4715567.1 124297.7 2268633.2 0 0 2552671.7 3126126.8 2838513 193918.1 0 158128.8 3608396.7 1834839.9 3101990.2 1965772.7 2948956.1 2532657.5 3659124.9 3914987.1 13385006.6 3009621.5 0 2230298.7 4170619.8 3893521.6 2676161.1 3756459.3 4338520.8 2152084 1653208 3922091.1 2156100.2 5406685.5 4619727.6 1918401.6 5636178.8 2429443 6254138 772680.6 2504441 1348570.4 2634650.9 18494243.5 5035681.5 11173145.5 4485847.8 10940389.2 4803841 2714480.5 3583521.5 3133583.1 2953083.8 3476373.5 1214005.6 2809593.1 2147332.8 2228658.4 1462734.3 2411510.9 1204401.8 3149043.8 2261294.7 1863812.8 983748.1 2075651.9 3104956.4 2647729.2 1606037.5 31089395.7 17464371 177434.4 2591311 3168046.9 2668161.1 3586969.1 2580096.5 3662086.6 1854654.5 2447253.7 2813250.2 2878921.1 3020897.7 2528647.2 2473254.3 1442346.9 2859866.1 3184388.7 2630044 3392368.8 9871629 8586698.3 4036448.4 2078755.5 223.0391_141.9 C10066;C10070;C10081;C10087;C10362;C11025;C11473;C14179;C16838;C17671;C18977;C18978;C19357 Gentisin;17-Dihydroxy-3-methoxyxanthone;Isogentisin;13-Dihydroxy--7-methoxyxanthone;Mesuaxanthone A;15-Dihydroxy-3-methoxyxanthone;Norlichexanthone;136-Trihydroxy-8-methyl-9H-xanthen-9-one;Kigelinone;Coumaphos;Thiocyclam;Evisect;Sulfoacetate;Sulfoacetic acid;Alternariol;Norrubrofusarin;Demeton-O;Demeton-S;3-Carbethoxypsoralen M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+2ACN+2H;M+ACN+H;M+2ACN+H;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple InChIKey=XOXYHGOIRWABTC-UHFFFAOYSA-N;InChIKey=FVIYCYAHKMJVJK-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;InChIKey=CEBXXEKPIIDJHL-UHFFFAOYSA-N;InChIKey=RVRLLYKHCMHGKV-UHFFFAOYSA-N;NA;NA;NA 223.0391 141.9 4;4;4;4;4;4;4;4;4;4;4;4;4 223.0638_25.1 4214012.1 1228003.6 1020882.3 1042607.8 1212617.3 1312344.8 1658191.2 1070683 1379132.4 1245076.6 1643916.4 1088153.9 2154700.8 1800356.6 1793660.6 2033663.2 4532037.5 1100724.5 5589736 1023183.1 2263102.1 2413523.2 2192172.6 2873260 5164086.3 0 0 6160497 3446128 5003439 2366380.1 2588855.7 1877099.2 6113091.5 4290330.8 5864837.1 4172952 5160364.6 4552893.7 3262241 3649459.3 6365744.8 4994192.2 4839229 5415921.6 6372506.1 4726244 5984533.6 970940 0 1107272.5 726281.9 603251.7 0 1757974.3 2148273.8 1094986.4 874408.4 1114991.8 2171300.7 1392101.9 2573202.5 1808287.5 3517044.8 2151110.7 2138635.5 1526092.4 3597238.6 2147206.7 960991.1 3412792.2 2464428.8 2382016.2 977113.9 689815.7 0 4728135.6 2154935.5 5208861.1 4727280.4 5291901.4 3376217.4 5105591.6 4969786.9 3849959.3 3207461.5 4044656.8 4257262.5 8346948.7 4585976 6988225.8 3569997.8 4338733.5 6686853.8 5513069.7 4380479.7 2688533.3 645813 0 1307173 0 0 0 1841740.5 2504370.9 2965053.5 3336597.2 2019528.8 3624140.4 1047767.6 4129359.6 3087614 3400471.9 2723568.3 3050281.8 4489226.5 4897327.4 3408295.5 2960859.8 4978606.1 2805235.3 3825437.4 2729216.3 0 5248145.9 5726882.4 5460888.5 4234962.5 3801824.9 3565099.4 3703906 3639846 4128133 3802551.1 4046040.3 6826481.8 3645887 1261726.2 9446444 2788936.4 4824303.8 5690485.5 4085091.2 8182539.3 7492215 4115199.1 0 0 0 653659.1 54780.6 121901.7 2972583.1 1276655.7 2484229.7 1903443 2395540.5 2407029.9 2364329.6 3781100.7 2737341.2 2206534.7 1885870.1 2862373.1 1618251.4 1460124.7 3712232.4 2394899.3 3492289.7 2907583.8 4482533.4 3580069.8 2404169.5 0 1181532.8 2496045.8 4855362.6 4259869.4 4256168.8 3700813.9 2859678.7 4494412.9 4849174.7 4456236.4 5687018.4 6246565.4 4781251.9 5810713.5 4521351.1 8151400.9 9125823.3 2820825.4 4351655.2 7912348.7 4024395.3 3899370.5 0 545054.4 4389965.2 147243.4 0 0 2919769.7 4105066.4 2673007.2 1755239 3384846.2 3476406.2 2684105 2308449 1188175 3291202.5 1505156 2957846.9 3048618.5 3340310.4 268431.1 184608 4475682.4 1040814.7 5221175.2 4451784.4 0 0 4229038.7 7085540.8 4034689.9 3962071.7 3340392.5 5300971.9 1457738.4 5191373.6 3663502.7 3811235.4 1444176.4 4505893.8 3574871.3 9516642.1 4866925.1 2384517.9 4538306.4 4295722.8 2573307.4 147367.1 0 126527.6 4928478.4 223.0638_25.1 C17214;C17215 2-(3-Methylthio)propylmalic acid;2-(3-Methylthio)propylmalate;3-(3-Methylthio)propylmalic acid;3-(3-Methylthio)propylmalate M+H;M+H Multiple NA;NA 223.0638 25.1 3;3 223.0747_182.1 0 815722 0 0 0 0 0 756895.7 0 0 0 0 3157496.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371729.2 0 0 0 0 0 0 385985.4 275998.5 0 0 0 0 0 483281 512364.4 574915.9 0 0 0 919360 1625607.6 1850516.2 0 516829.9 536245.1 433340.1 483886.5 1671184.1 890210.6 3215113.3 1051809.2 0 1213197.8 298849.8 1077768.5 0 571374.8 232182.6 1797717.8 453616.6 118976.9 274629.2 749480 1632307 9994.1 357273.8 78381.2 138635.6 176528.9 0 1518536.8 0 181440.8 518337.2 0 113711.7 1626223.1 0 284945.3 0 352984.3 258103 463308.7 0 248039.5 0 0 623102.1 1310734.9 0 0 853340.9 693825.7 0 0 534564.7 0 381964.9 0 0 513738.7 422007.8 352862.8 72500.7 446718 878402.8 111523.7 0 0 671262 0 0 0 0 1353164.1 0 0 148383.4 929638.4 0 0 0 453076.7 615403.9 0 0 79358.8 459744.5 2472012.4 732316.3 882138.4 208018.5 581749.4 657776.3 1152732.8 1371554.1 2042360.9 0 0 0 0 100063.5 3824966.6 0 0 0 0 596987.4 571107 426870.7 0 0 1081142.8 715605.1 0 222245.5 579408 0 675449.3 0 1772847.8 0 0 0 0 211604.1 990006.7 879342.6 1145895.1 648620.3 367981.6 352311.9 787010.4 0 0 464849.3 0 125911.6 647590.7 0 0 872867.9 0 0 0 0 555069.3 717307.1 776528.9 0 0 561816.4 675095.3 0 506637.3 581678.3 488086.8 1525391.9 476047.6 456932.8 1272188.5 449858.1 772615.6 317875.6 671434.3 720478.3 531646.4 513019.6 0 549404.9 500973.4 0 0 4743827.5 464837.5 551159.6 481673.7 0 634774.2 0 511596.6 475627.3 0 336018.2 610115.7 3591353.1 238581.9 342221.2 547420.6 0 1324405 556117.6 0 593552.7 669157.5 223.0747_182.1 C00542;C00799;C02291;C07584;C10043;C10405;C13699;C15608;C18253;C18507;C18646;C18906 Cystathionine;Isoflavone;L-Cystathionine;Phenindione;2-Phenyl-13-indandione;Flavone;2-Phenyl-4-benzopyron;2-Phenyl-4-chromone;Tectoquinone;2-Methylanthraquinone;9-Anthroic acid;Anthracene-9-carboxylic acid;A9C;Flavone;Phenanthrene-4-carboxylate;4-Phenanthroic acid;Acetamiprid;Butoxycarboxim;Aldoxycarb M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=ILRYLPWNYFXEMH-ROLXFIACSA-N;NA;InChIKey=ILRYLPWNYFXEMH-WHFBIAKZSA-N;InChIKey=NFBAXHOPROOJAW-UHFFFAOYSA-N;InChIKey=VHBFFQKBGNRLFZ-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA 223.0747 182.1 3;3;3;3;3;3;3;3;3;3;3;3 223.0965_26.8 11451087.1 3999374.5 1494687.9 3115528 1978536.5 9954439 730615.5 1728210.3 1141634.6 12436882 20847215.2 3357347.6 13305640.2 29432317.8 13592091.2 2881010.4 21257860.9 2406014.1 665673.9 6124930.7 10009418.9 25780274.3 480388.2 909767.8 554192.8 3476999 7690361.8 1330158.8 34464703 21988537 22842728.8 3640811.5 754756.4 8209905.3 28723262.3 100164.8 1707846.7 364030.7 1425909.6 12790074.9 1243973.1 3573489.3 14291113.3 4669607.4 10207282 11276673.2 4186880.1 1233070 1607767.9 2959058.2 4803990.6 3575092 4260169.5 5854399.6 15193057.2 25555798.6 2401070.4 2522787.5 16567310 1021859 1372575.2 1742786.2 31321484.1 14687041.7 912425.5 2804664.3 23984071.8 2421157.5 21955542.9 18625192.7 1775355.3 1000447 3274109.7 19124202.7 3561049.4 4770402.5 655106.1 4925014.7 1461241.4 25987388 1177673.2 26779013.5 27111081 5822966.8 2825615.8 18038371.9 2362936.4 24535541.3 827282.4 10144625.4 577067.9 696291.5 859199 14014049.7 6230837.9 1526628.7 2711663.4 3528298.4 1292052 3481706 3455735.1 3605622.1 1892459.6 14717676 24866647.2 17967137.8 14017683.6 474471.5 0 7694071.7 24881110.9 4596260.9 28651197.1 1900766.7 6135650.7 14193271.1 16193209.3 5870458.4 3432707.3 6541510.7 111231.9 8311692.1 4427619.2 1317400.4 31744451.4 20147151.8 0 3224135 2936879.8 4998859.7 0 0 12440513 4905082.8 0 0 10692846.3 760494.1 5872981.1 0 4553121.4 14772197.7 898864.6 6676771.2 6339559 29893992.3 5778859.9 5745554.2 7081412.3 3829131.2 6502101 942830.9 38185768.3 22057685 3615014.8 1116446.8 3949314.4 1374010.3 2195793.1 5269755.7 2939692.2 1934706.9 1225543.6 1898807.5 32319241 2042842.1 3552879.6 1911895.1 4784774 4182974.7 838264.2 21608399.3 2127678 7914131 2218734 8477991.5 1268926.1 5584986.7 21592239.4 6402123.7 4958765.2 2235159.8 2780483.3 8894549.8 9350215.5 12137252.5 9166602.1 19933518.6 15843683.9 2883113.7 2359079.9 10055810.7 37023462.5 9952666.4 9759639.3 5729602.7 2575719.9 1618076.2 5258437.1 4065743.7 3794382.1 3593756.5 16081833 1420949.9 19329317.5 17829956.9 1488017.4 6386100.6 2935637 4532580.3 1793337.2 1852421 32805885.3 1358744.9 4783674.8 22113260.7 3271580.6 2375208.2 37267722.5 18047971.4 10668636.4 1354405.9 3883055.2 3166454.7 2062899.7 1180662.1 6435864.3 3318964.6 1667645.8 21079704.2 2390878.9 18550467.4 31326691.7 1117082 1046923.2 16912638.6 18690177.5 1332311.1 4743932.5 4968384.6 2533439.6 1478427.3 6575918.6 2105879.9 2739675.2 3213460.8 11747270.1 223.0965_26.8 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 223.0965 26.8 2;2;2;2;2 223.1078_55.5 14544978.7 1306959.6 0 0 1225326.4 0 1900119.6 2430128.6 6658812.2 8349744.1 0 2392388.1 3531919.1 0 0 1075567 0 0 2755521.9 1202296.2 0 0 1792191.9 0 0 0 0 2282384.7 0 0 0 1908373.7 0 1007480.4 6694062.7 3970032.5 5571599.5 0 0 9713197.1 0 3726882.1 6322137.3 1246612.6 3178627 3439736.8 1494252.4 2018466.9 0 0 0 0 0 0 1215439.4 834709.3 945643.7 1497890.6 6203025.4 483321.3 3704333.6 1627915.5 4101809.9 2977814.6 2520908.2 6041431.1 5645396.2 4827017.5 8006016.5 3541555.4 5643515.4 0 880137.8 5280264.8 0 0 0 10837117.2 0 6975109 1582939.1 8275670.2 6351663.6 3723684.1 0 787450.1 0 5877373.2 155857 3125803.6 0 168704.9 0 1799393 13899849.1 1012997.2 2012361.7 0 0 3351783.3 0 0 0 11907575.5 3283154.9 1106872.8 2117500.4 1844972.4 1190199.4 0 4679236.4 1345424.2 5603158.7 331952.7 6417716.9 0 6323299.2 388523.1 542088.7 318037.4 793328.6 10367684.5 3938483.1 0 6165930.7 1307902.1 5738622.2 756300.7 3268588.8 8219905.3 0 0 0 5523513.4 0 0 932284.6 0 4633714.3 5364657.8 5661084.7 3121130 1210572.4 610621.2 0 7487242 0 0 6737482.9 0 0 0 0 0 899265.9 0 8924991.4 0 0 8399602 3235452.2 2608797.5 4263264.5 1708576.2 0 0 8774435.1 1345533.3 0 887256.5 6416652.6 3316697.2 844368.3 0 0 0 11825057.3 805018.4 5678905.4 2601688.3 0 0 2763367.5 1505013.9 2734845.5 1408273.2 0 1557265.8 685620.2 0 2855996.7 1477300.1 0 2833436.9 0 0 0 0 0 3321041.6 0 0 1781795.5 4978980.1 1238657.9 0 7610720.3 3727649.4 1256133.5 0 1183842.9 3046147.2 5088709.5 2396143.4 1207222 2502709.5 831533.1 0 876693.2 0 0 1023279 0 0 9726505.6 1678861.5 8229715.9 1366542.9 8925696.6 831270.2 0 0 2499314.3 7971515.8 0 805120.6 1749377.7 180706.7 0 10006357.2 7451098.9 4267835.2 1521226.7 0 0 6877296.6 0 223.1078_55.5 C03338;C10792;C11195;C12221;C14110;C16401;C17362;C17363;C18317;C20362 235-Trihydroxytoluene;Gentisyl alcohol;25-Dihydroxybenzyl alcohol;Mitoxantrone;Myxochelin B;4-Hydroxymethylcatechol;34-Dihydroxybenzyl alcohol;246-Trihydroxytoluene;2-Methylphloroglucinol;Clavamycin B;Clavamycin C;245-Trihydroxytoluene;Ethyl maltol M+2ACN+H;M+2ACN+H;M+2H;M+ACN+2H;M+2ACN+H;M+2ACN+H;M+2ACN+2H;M+2ACN+2H;M+2ACN+H;M+2ACN+H Multiple NA;NA;InChIKey=KKZJGLLVHKMTCM-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA 223.1078 55.5 4;4;4;4;4;4;4;4;4;4 223.1152_27.4 2283833.4 2230429.1 0 0 21544301.9 2486226 2475660 9407355.8 3124000.6 2226972.5 2242937 2239789.4 6019323.7 5914547.8 2223821 22943842.5 12696446.6 45867952.8 42895135.3 8129666.5 5064204.8 2453756 2916962.7 2517896.6 20917235.6 0 0 2254685.1 2584008 22691832.1 32647885.4 48721276.5 34843139.8 2248532.5 6313763.9 2237890.6 22438074.6 3150842.4 2213359.6 12243567.5 45566520.2 10431594 8651470.6 47265066.6 5310601.5 2635705.5 19743753.7 3595845.5 0 0 0 0 0 0 5817129.8 25482736.7 1059611.6 0 1041186.3 1100624.3 17044727.6 1041140.2 0 0 0 7459689.7 9513338.5 0 6325169.8 0 3773306.4 1050449.5 4708006.2 0 0 0 0 5491397.8 8265049.7 3998664.2 0 43549167.4 0 0 13335164.7 6527231.8 32333509.4 0 8159575.3 55150032.8 2833331.3 21530797.7 0 1032366.9 8077860.9 21075487.6 7767719.1 0 0 0 0 0 0 17217351.9 4834736.8 3734402.2 4609543.4 2603480.7 14458937 2708825.4 0 43075324.3 371546.6 27561711.7 0 0 9794713.1 0 3161128.1 9165181.1 6632883.9 17886093.6 160353.1 0 0 21816454.8 12833880.4 126539 0 4309920.9 0 0 30033536.4 15344513 3069505.1 0 1210984.4 0 56460717 46232997.8 1228560.3 7433589.5 6786514.2 0 0 31611426.3 0 0 0 0 0 0 30869028.9 0 0 35884118.3 14275073.3 36681485.9 0 0 384903.6 3255682.1 0 9193187.9 0 0 12325865.2 0 0 26112185.6 0 0 0 0 0 24170876 0 0 4808746.8 0 32732943.9 2618181.3 0 0 0 8429186.1 0 10318030.9 0 0 11853169.1 34560295.8 11951874.8 0 41984799.6 0 0 0 0 0 0 0 0 0 0 0 52001080.1 0 2114356.6 0 18782306.9 5385078.6 24871981.7 23968992.1 12283375.4 0 5774365.2 0 4103554.1 2287771.4 11610570.9 9710963.7 0 0 16095283 4565520.6 1447459.2 21989697.1 0 35995113.6 4155333.8 56279718.4 0 3215087.9 3134780.9 6488413.7 4348038.5 0 0 2389054.3 4022350.9 4513346.9 3533589.8 0 0 0 0 223.1152_27.4 C11762 Propantheline chloride M+ACN+2H Unique NA 223.1152 27.4 4 223.133_225.3 471667.5 455352.2 1079008.7 939055.9 1153587.6 1301233.2 1470441.7 1323831 817846 1275140.8 1338049.4 1267590.5 1384348.9 1619697.6 759327.6 964278.6 710148.8 542851.6 1047386.6 1332074.1 949948.2 1122025.5 1169077.8 888963.6 1036838.9 823269.4 778522.2 1084726 1484408.5 540423.2 1132839.1 1127050.4 1087183.2 1431442.2 824490.5 804702.6 1214658.2 903461.2 875563.3 1138917.5 1028105.2 888608.5 1276905.7 1120042.7 1011558.6 1395472.9 1862746.3 570390.7 1123549.8 513223.7 522695.6 1681805.7 836597.5 1680456.8 945298.7 1255329.4 1256495.2 433594.2 749426.7 500095.8 817745.2 1068201 883659.9 763504.8 656916.9 1252538.5 1208980.4 648649.9 628345.5 1014460.3 1181912.5 721240.3 897642.5 1060516.8 1801117.8 1292161 1071777.5 1196801.1 819367.5 600522.1 995844.7 1413117.9 773285 1431152.8 855690 721039 1003932.1 1492316 1340405.2 1096022.6 1154593.8 1492676.3 672137.8 697821.5 1135088.5 854060.4 1029996 1160171.6 1395459.4 1173896 867219.8 1365013.2 826930.2 767483.4 915630 1410662 704699 1518215.5 1019992.3 465519.9 1380851 1424375.5 1571040.3 1267901.7 983431.8 927709.8 984985.2 1581166.7 1074782 875652.5 1091812.1 1193272.1 692772.4 711840 632088.2 523336.7 1266303.9 938873.9 665956.6 1072604.5 579673 1347348.7 860383.2 1128530.9 741532.1 503792.7 572593.3 1183275.9 1153916.4 992533.3 1190541.7 894455.7 907595.6 1460496.3 1053297.5 1328406.2 1689601.6 686721 1209813.4 1124701.5 1577426.6 378262.7 686751.5 868006.1 591548.4 1073305.1 1287409.9 1081194.9 867820.8 573090.7 993620.6 712171.1 1191927.9 903976.4 582604.7 1181088.6 545341.5 973509.7 1534746.3 1271005.9 958699.1 1187368.8 1393285.6 1198535.6 1250414.9 1244706.7 1003870 767564.1 1021354.2 659306.6 1020354.1 1165398.7 859163.7 1028046 1436427.9 898949.6 1226368.9 947332.4 1378979.5 386875.4 1207539.7 1381482.9 448837.3 1215840.2 1105454.3 1627391.3 1372024.3 1083646.4 1585213.8 1545751.1 1218836.5 735478.9 1215459.9 1462654.1 1027777 637473.4 1301173.3 1456768.3 591127.5 751311.9 1369027.2 1581786.7 721930.9 956528.1 771170.4 1066983 1868273 1103737.9 590736.8 516717.2 1309652.9 1322524.3 1232477.2 817047.3 955341.9 753773.3 1024175.1 1476250.9 702025.1 886814.5 533415.3 1219515.3 1116011.6 952256.3 1090253.3 1032619.7 1046798 1085300 820063.6 687278.4 1133950.4 791415.5 1446061.6 725387.2 789933.8 1524653.1 1002651.3 223.133_225.3 C02533;C04223 Dehydrovomifoliol;(6S)-6-Hydroxy-3-oxo-alpha-ionone;(-)-6-Hydroxy-3-oxo-alpha-ionone M+H;M+H Multiple NA;InChIKey=JJRYPZMXNLLZFH-AATRIKPKSA-N 223.133 225.3 3;3 223.1693_25.3 7853750.6 7187850.9 9818382.9 8583541 12666658.4 37250883.7 31367020.9 25119058.6 39063910 52325439.9 28145032.5 28111410.7 12850956.3 13291559.9 27080208.3 26055526 19047676.5 20917856.5 36174939.9 25673767.5 50929171.8 46283007.1 28938300.8 24788292.9 16012089.3 9618182.6 9188828.4 28201753 46252790.2 26500443.6 24238931.8 27599220 34361121.4 39381525.3 15912381.1 22747911.4 31771222.4 19402957 15926326.3 20654656.2 19123199 34382939.8 49439905.1 16005224.1 34073768 35193713.4 30197032.8 15620749.3 10837734.4 8270650.6 9704646.8 11443222.4 11145309.1 12669699.3 23071110.9 27882028 34858611.7 34047220 15693530.4 22934124.9 14697160.4 32753544.7 29348003.3 18953776.8 14776581.1 42509583.3 36638861 25927064.9 27674091.1 19745871.5 28098629.5 23708763.8 20400879.5 16076710.3 13321735 12349921.4 9465712.1 24694090.2 55474379.8 50071164.2 24359796.3 34826888.6 16523124.8 21806395.4 29907181.3 30396028.6 33648496 12889095.8 22972809.5 15684217.4 17833904.8 25910519.2 23269008.5 9069703.9 26021771.9 54053799.1 53311234.6 10299832.8 9082505.5 11119544.2 9053760.9 10244115.3 9964540.8 24697531 61114496.2 37437713.8 25201073.5 21509429.3 42161977.2 38883620 15745161.2 24812981 21557349.3 20640628.6 47798775.7 13780194.8 37933666.5 18776133.8 24414318.8 46076542.6 13126739.7 26521222.9 33340734.7 8669748.9 32329011.4 29578324.4 19646919 24460536.8 29985204.9 25546864.4 12724160.6 50525019.5 23963305.5 30031035.4 16203242.5 28015503.4 18584864.1 4285731.4 40694918.4 29046130.2 26246465.5 21931357.5 12039987.1 10052647.9 34056442.7 27104464 10370642.8 11715308.6 14714842.3 11114864.7 13220685.4 13734345.2 55909978.8 10645946.3 25978270.9 13196361.6 22560321.7 20239493.3 19816414.7 21280767.5 28509045.5 25251007.9 19527356.3 44855695.4 17693499.2 41105444.4 34895395.6 22266464 34840596.8 17425956.5 29698637.4 20830876.9 27013542 15812985.2 12540507.7 24854873.3 36296955.7 15535990.9 30985495.2 20920991.4 40929012.8 24279417.4 17850762.3 37112668.7 18139076.1 18370676.9 27554653.3 21108898.6 10721036.6 22085596.8 18268807.1 13030809.5 69160154.7 22505474.2 44264055.9 16778588.7 13715033.1 10578062.9 13733559.6 11713624.8 11111123.5 9366307.3 34073187.4 37727478.9 28929124.7 31781952.7 28513896.4 15359082.2 31978399.5 27504437.1 16989620.9 22632415.6 32363331.2 22298954 35356990.5 17729921.5 69340586.7 27867130.5 19700280.5 36308522.2 56567898.7 26863778.5 12575312.5 9438044.2 36370513.2 25159410.4 22088494.2 27559830.6 20738886.6 29396706.9 36397643.3 33217190.7 15066077.7 17757204.3 3750711.9 20325389.9 17900049 23202858.5 26379997.3 22715550.9 11477566.2 36919143.9 30330768 8310649.1 14165766.8 12242226.3 14276079.9 223.1693_25.3 C09715;C16977;C16983 Rishitin;Isokobusone;Kobusone M+H;M+H;M+H Multiple InChIKey=XSCYYIVXGBKTOC-UHFFFAOYNA-N;NA;NA 223.1693 25.3 2;2;2 223.5673_80.8 1361233.4 0 0 0 712244.2 311699.9 452981.3 306827 644737 816248 1666226.5 429835.7 406496.8 272989.3 352071.1 279331.9 393946.3 1284298.5 2713805.5 646415.8 1070746.6 514675.7 304657.9 323365.4 816211.4 0 0 1299586.2 2395119.4 759366.5 556426.3 785701.1 685355.1 569907.7 455936.2 428757.7 0 2710180.3 365039.3 1048646.6 387095.3 1097828.4 1026928.6 664104 265796 1046216 327785.5 1112799.4 0 0 3059757.8 0 0 0 605510.2 1344974.5 1343276.2 1633673.2 2746087.9 1943529.7 624184.7 709681.3 1053997.5 1045563.8 1647344.1 190638 1365907.3 711523 384225.2 1345401.2 263454.4 1007202.9 1370089.5 1534909.6 0 0 667047.7 0 1331154.5 293190.8 226831.6 803378.1 425178 838908.4 898796.9 112437.4 353885.9 206877.5 26160.3 991704.7 281787.1 0 1092299.2 285287.9 681846.7 528183.2 41171.5 0 0 0 0 0 0 738907.1 352789.1 913111.1 412729.9 1251649.7 808171.4 2539585 236648.8 1262814.8 211155.8 331521.7 1147502.8 322485.5 3674006.7 422019.1 652325.3 973222.4 1030846.8 0 530821.6 0 248413.9 670262.9 998373.4 544072.2 352800 435205.7 359633.1 570071 2253748.5 1936224.4 910154.6 492043.4 367389.2 0 314012 780427.1 372218.7 1504077.7 402023.2 478564.8 1106753.7 703382.8 0 0 0 0 0 0 586887.5 1151402.9 957121.4 1070582.2 273718.7 568301 368830.9 1358526.1 597301.6 987985.8 300881.3 1400128.1 0 0 0 0 0 312224.2 452019.9 1168878.9 292416.9 0 3793044 238792.8 925265.2 892198.6 2377941.7 0 1169423.8 1089961.3 364368.1 0 573664 320835.5 300941.7 831165.1 326910.2 532233.9 1541734.1 476933.6 0 1851548.6 843302.6 323863.1 0 0 0 0 0 0 2154806.4 154502.3 587133.8 667258.3 539530.2 564346.6 124507.1 1602763.6 1446049.5 299734.7 0 351845.1 2151369.6 771847.3 962278.9 2029456.6 823212.2 1962695.5 0 0 0 0 405291.6 894018.1 2494186.7 311710.3 297528.9 1509102.4 1698797.5 732614.9 241112.6 560260.3 0 1011844.3 887304.9 370498.1 1495510.5 632170.4 26384 1004.7 970203 194973.2 0 0 1475989.7 223.5673_80.8 C18731 Flufenacet M+2ACN+2H Unique NA 223.5673 80.8 4 223.8758_48.2 6751353.8 7841930.7 9505521.5 8890638.9 5261950.7 7883808.9 5336957.8 6046797 9612715.4 7981584 6985885.4 6079645.3 4142353.7 9602872 4508363.8 4837422.8 8772438.8 6347308.2 8017076.3 7369101.7 8537863.7 8912936.6 7630304.9 6608840.3 6666720.5 9811769.1 9481634 5196478.2 7004653.6 5984394.5 3892314.9 4202393 8699159.8 8545688.1 582456.4 13696197.7 5263092.2 13253992.9 4303034.9 2529181.8 4032046.4 2112620.6 4650431.9 4624270 5651889.2 7073348.2 5953478.1 7579474.4 12363673.9 12608453.2 1714824.6 8673879.7 1956280.8 1528422.1 5354999.9 7554919.5 5049834.1 5261528.1 6349442.6 4468633 5594196.2 4259948.7 6054894.5 9091330.1 6162807.5 2317235.9 4523816.5 6637650.2 6412545.7 5579297.5 2860208.3 8968061.8 8544600.8 7171737.6 11504427 9224839.5 6427269 5977701.9 5958581 4830634 6245552.9 7425886.1 5326483.5 11253622 6110027.5 2363823.4 6996788.7 9837746.9 3149599.7 11280938 1444117.7 4059564.4 7619780.5 5168169.4 2461276.9 5360686.3 10376375.5 10869181.9 10098013.9 4592995 6087262.9 6896375.3 7253180 8413131.3 5801533.2 5371556.2 9563090.1 3769144.5 6055612 4277317.2 3278119.8 4432020.9 3541320.1 5324269.9 2600261.6 10519995.7 4551971.5 5693136.3 8693276.4 7546499.3 3711833.4 3575917.1 4232713.7 8934928.2 3680378 5652030 14758590.1 3211335.1 5199406 3570352.9 5772665.7 6182409.9 7328620.4 5954816.2 6823961.4 16307874.7 6433690.1 0 7664353.3 5847021.3 1974133.4 4012813 4141365.5 5706210.3 8521715.3 4622368.2 5133292.2 3503758.8 8377701.9 4977106.2 15158736.7 19841428.2 5838946.7 5411277.2 3561154.3 4976428.9 4684285.9 6390898.6 4869157.6 5755401 5090713.5 5910549.1 5528692.2 6437480.3 4991833.8 11301552.9 7571134.9 4745254.8 6666573.6 3569399.2 6151510.5 4614315.5 4446939.3 6301097.5 9525829.8 4581314.5 4862833.1 4697604 4558488.5 4486163.1 9142730.7 5040143.9 5235805.7 5261519.8 3934631 7196639.8 3610475.5 6581177.9 5303341.4 4320271.2 3765605.3 4945093.2 5294797.3 4847582.7 3364099.3 6142505.8 7253365.6 7801959.7 4861647.3 5099707 7479982.8 7202252.3 6864435.4 2648123.3 5026689.6 6446692.3 4204500.5 4264730.8 4975343.2 5463324.7 9509713.4 4677855.9 5010153.3 4676458.1 3435495 3731561.9 3568611.7 8851545.2 7065552.1 3929420.1 2804627.4 4878522.3 8353349.3 7730455.7 3918891.6 2025365.6 4654920.9 3868681.7 8323489 4071590.5 8851604.5 5477341.9 13094479.5 8377398.3 0 7137339.9 7096742.2 3517430.3 4814773.8 3703363.8 3463000 5927728.5 5091537.9 13413307.6 13398823.1 6487640.8 10217187.1 223.8758_48.2 - - - - - 223.8758 48.2 4 223.9657_68.6 0 0 0 0 1909316.2 2463849.2 0 2207042.6 1168520.2 1508823.8 0 3400065.6 1674043.3 0 5348605.7 2264270.3 3468344.7 3059210.3 0 7723402.4 2966720.4 0 0 0 2531989.5 0 0 0 5908357.3 0 1001401.8 4642806.6 0 3086765.9 2769252.7 0 0 973921.3 3484970.8 5994382.4 7563747.7 2920253.6 3181108.8 10235238.2 3681185.4 7718400.9 8130468.9 1501958 0 0 0 0 12081535.4 0 24913.5 5386593.3 2719674.1 2657545.6 4393976.1 5913893.5 4955587 0 1135527.5 3669018.4 6220649.3 1865399.4 4119957.6 4242240 3815869.3 5278514.1 0 6641855.2 9896531.8 2152971.4 0 0 2843059.9 5640905.1 1511647.6 7666799.9 0 4476708.3 2773111.7 1221965.6 3227341.3 4938869.7 6811467.5 5374961.7 1086319.3 5249947.8 2086171.2 0 2396694.8 2738488.2 2338107.7 7281016.3 2013803.6 0 0 0 2549963.9 0 0 3582779.2 3999640.3 4644463.4 3297428.3 6890089.1 2944634.1 5961943.9 2543198.5 3654633.6 2529095.3 2380494.2 0 3024357.1 0 0 9510879.1 5389518.2 4317349 0 4212961.7 0 3761902.8 8464649.4 2928466.8 3401291.4 0 4062267.8 2776551.7 0 2316658.6 1939830.3 4511462.6 0 3216367.7 0 3261740.1 3480853.1 4454907.8 2964554.2 12044558.8 2838759.1 3557446.2 13999455.7 4974430 2251705.1 0 0 0 0 2431735 0 1918581.4 525471.5 1237378.8 3602513.6 0 98932.9 5092643.3 5463437.6 0 3867828.9 0 7269912.2 4690530.3 3417523.5 0 3003317.6 7260212.3 3810272.1 3776880.8 0 0 0 0 3400568.6 2960908.7 2063013.3 0 4016628.9 1561169.9 1742152.6 6878149.8 5784659.8 5203420.6 1193996.9 4713677.4 5265040.1 8410847.6 2011604.8 4075843.5 6120789.4 2818570 2130447.9 0 0 0 0 0 0 1810447.9 3390048.1 1847981.1 2105940 2862878.5 4190144 2514921.5 0 9955886 12438851.1 2800677.6 5687481.4 2304956.9 4036467.3 2411610 4335203.8 5694596.6 1076798.8 3315909.5 3626066.6 0 0 2269645.9 4887198.6 0 3823434.8 1269014.1 9586374.4 2687214.8 3413582.9 3012612.1 1986349.2 0 3546435.4 5469369.5 3916471.2 0 3845291.4 1507706.4 3381101.1 9639480 0 0 0 0 223.9657_68.6 C18806 Quinclorac M+H-H2O Unique NA 223.9657 68.6 4 223.9741_110.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384293.9 971795.4 396735.3 0 388996.4 0 441294.4 400253.7 0 0 0 0 0 0 0 0 0 0 0 0 485116.3 0 0 322453.1 0 0 0 0 0 1298241.3 0 360470.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 844856.2 3180579.3 0 0 0 0 0 0 0 0 0 0 0 0 0 915390.3 0 0 0 348503.8 0 0 730611.7 383606.1 0 0 367730 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396239.2 282084.8 0 0 459852.8 0 460094.8 465161 0 0 0 0 0 426100.4 0 379336 413217.1 470548.2 593360.6 468499.7 711428.3 541655.8 0 513302.7 556415.9 447528.4 494796.9 580389.5 521631 652728.2 0 0 0 0 0 0 0 0 0 0 0 0 290076.1 374913.7 391719.6 471288.8 441043.8 409388.7 386607.6 529035.4 404230 584891.2 411442.7 426333.2 538766.7 510653.9 495814 454620.8 0 0 0 4488349.3 0 0 0 338884 385792.1 386955.5 432808 573132.9 416793.8 411934.6 372808.6 0 528402.7 433076.1 532425.7 460781.9 476887.3 538946.1 470267.9 0 0 0 0 0 0 0 3661873.2 0 0 406853.8 308264.5 0 839404.1 206534.4 250603.3 317533 0 0 0 0 228473.8 0 254920.1 425808.8 379073.4 0 0 0 0 0 2165732.9 319368.8 349956.8 269948.3 282820.3 374227.9 472186.1 0 355126.3 416853.6 358433.2 365148 457306.8 441591.5 655486.8 426926.1 0 0 0 0 223.9741_110.3 - - - - - 223.9741 110.3 4 223.9852_69 0 0 0 0 0 4257297.9 4071439.8 0 7031509.2 3820036.6 0 0 0 0 0 0 0 0 3850627.7 0 3800170.3 0 0 3380309.4 0 0 0 0 4974158.6 0 0 0 0 0 5239817.4 0 0 8259888.7 0 0 0 3934548.8 5807993 3888586.6 0 4682139.3 3597034.8 3699036.9 2843755.6 0 2757486.2 0 0 2567733.6 3566287.1 5009414.2 4614272.7 5516289.2 4818533.1 0 4941033.5 5477890.5 5215551 2197200.8 5937575 0 3863776.8 0 4967766.4 0 4618721.4 0 0 6074015.9 2979216.4 2238176.6 3195649.8 5971697.9 0 5140201.9 0 4991562 0 0 3908859.1 4192681.7 0 2981183.7 5182037 0 4576259.4 2491327 0 0 4094808.3 0 0 0 0 2543220.3 3003377.2 0 3048028 3960369.2 4384409.4 3834723.4 4220088.3 3816617.5 3752121.3 4770749.7 4164665.9 7689188 9297852.8 4028189.4 0 3838583.4 0 0 0 6410687.5 0 3820015.6 6906832.2 0 4447293.8 0 0 0 0 3856965.6 0 0 4552863.7 0 0 0 0 0 4395674.7 3352833.4 0 3792299 3568135.1 0 3833208.2 4592559.6 3726225.8 0 3446350.9 2347914.8 4325584.4 1364193.2 3092825.9 3141738.8 4383952.6 3580204.6 3892148.3 0 0 4055950.8 0 3793337.1 0 4875907.8 5791272 4373541.9 4597155.3 4843059.6 6174889.6 5132233.5 4133585.8 5930193.5 3136564.5 3262922.2 0 0 0 4010340.3 0 3710760.6 5868327.5 0 0 0 0 4452762.1 0 0 3771866.3 0 0 0 7426675.6 0 3447189 0 0 0 0 2305500.9 2186708 0 5019314.4 4511941.5 5105231.3 0 4607334.4 7190034.4 5280259 3231566.2 4022155.5 0 0 4749663.5 4550814.8 4124450.8 5881859.2 0 0 0 4397362.6 5578653.1 0 2458774 5574714.4 4894135 4009989.8 3467654.5 5641232.2 4717867.7 5005138.2 3613764.7 5342380.3 5837864.5 0 4895759.4 3724713.7 3725369.8 2781511.1 5632530 4880283.2 5493407 3730236 2151755.7 2021505.5 1937085.5 3368393.6 223.9852_69 C14513;C19072 Tetrachlorvinphos;2-Chloro-1-(245-trichlorophenyl)vinyl dimethyl phosphate;Erbon M+2ACN+2H;M+2ACN+2H Multiple NA;NA 223.9852 69 4;4 223.9884_167.9 44897845.4 44921252.5 24366809.2 19917685.9 48120090.2 0 0 100434107.5 58271032 9374429.8 56469206.8 52445072.7 7468660 37550230.4 102431001.7 41096356.3 0 0 6452985.1 7569560.1 0 54477107.6 45230621.8 30880948.9 32110749.4 38754434.3 17395670.5 3945942 7249574.1 39307557.2 0 46639152.9 27162266.1 0 12489925.3 36380005.2 5103591.3 16921674.1 8767123 46735059 4156464 39021795 89409191.7 47984352.7 29369673.9 38871470.3 9425083.5 11361798.5 25865351.9 59463973.7 5602296 2846497.8 8172605 6386840.3 2748219.5 44868877.3 0 35288856.3 24752084.5 0 0 47577330.2 44052100.9 0 75547314.5 33543383.1 36700426.8 35994414.6 25428732.6 0 45695559 86872904.5 0 65777483.4 3556813.3 4953784 0 30413476.7 84410844.1 22348090.1 62680495.3 9455501.1 0 54248198.8 50697354.3 37230186 54665511.6 33593024.7 32980911.2 30452809 2993706.9 46295087.1 49680098.1 46182665.8 110690.6 76142680.8 108133.2 21712321.8 23253262.4 34096998.1 17571641.4 0 10026385 9757901.9 20151599.9 0 12306045.2 11144181.3 0 0 28370900.5 26659136.9 11859702.2 10847291 6711411.7 94079475.1 14061173.3 0 9169202.5 51434393.6 67712774.1 0 13976692.6 22528630 6751915.9 0 41761658.3 44263492.9 47326740.5 0 6751039.9 12153335 7387216.1 50609264.2 55885421.9 0 10706479.8 68366870.1 0 0 56437364.8 89030511.3 0 55771439.7 46437429.3 49463182.1 19669332.8 19164930.1 14045796.9 7137467.6 42838913.5 0 0 0 46961222.8 0 0 54748925 43115584.1 0 0 41780710.1 6824946.3 62170821.4 40841149.6 2550930.4 0 45174663.3 48700051 0 93986810.3 53842722.2 21060554.5 6490846.4 0 0 4441823.1 33066871.3 3649389.9 35836402.3 3285313.2 27755621.9 1954854.7 0 6900567.8 57531370.3 47424706 23466226.4 60684041.8 4429281.2 8566332.7 82824872.6 28219788.5 6481685.9 44969818.3 39212751 14987084.1 29231090.6 0 146801.3 5954903.9 5052398.2 34720067 58142362 36031299.5 39922635.6 35110823.2 39573430.4 0 25034997.8 74295814 0 0 42924202.6 0 0 53672527.1 32930016.8 11049849.4 29341570.6 14334861.3 49291576.2 0 16796613.9 32407892 48316625.6 65462881 54305809.9 50461826 0 0 51156277 24465099.7 52925959.2 36238266.6 0 0 29175055.6 52936816.9 0 29503384.4 61294278.6 30022184.6 62189695.2 24266187.2 75529438 22017548.1 223.9884_167.9 - - - - - 223.9884 167.9 4 224.0117_81.4 15992959.9 1976108.4 1156682.2 2061216.5 1683479 1505230.4 1216972.4 1987350.2 1849997 1178581.2 2105952.3 904117.9 1375276.4 1016535.4 1644159 1188926.5 835148.4 1542446.7 1778377.9 1402503.6 919576.7 782281.4 871551.5 1679964.9 1115309.4 1348444.4 878385.5 835414.8 1105953.4 609526.5 667980.2 737835.3 1133862.5 1112230.1 1460188.4 754163 968140.1 1502795.8 1181097.3 952444.8 593962.5 1888461.9 774057.5 855464.1 929458.4 1048914.8 1183397.7 816985.4 677403.4 1139100.9 1169255.6 1583197.6 4645179.5 2370252.6 165703.3 3163005.3 1345178.1 0 74879 2749758.7 2914817.8 3301517.2 1923805.5 0 3876460.1 4970403.8 3606713.2 1681722.4 1267554.4 2461546.3 4477828.5 548332.9 100920.9 4705064 2526599.4 949584.4 2036942.5 0 0 0 2449754.5 1973564.8 4761254.1 0 0 0 426556.6 1796607.3 0 1735229.4 0 0 414261.8 0 0 2084507.3 0 0 920081.7 649215.1 1448547.9 2458079.1 2357899.9 1177135.6 1531383.4 2440790.8 2287287.2 160512.4 1424896.4 941530.6 1505181.7 443602.1 1010090.8 1378968.1 12839040.2 0 3592540.7 2384822.6 920251.5 730442.1 297116.3 1969415.2 0 1212203.4 0 691714.2 1160991.6 3006309.9 1419212.7 416292 765604 422801 1085532.1 1713686.1 1365236.2 51360 346433.3 2844817 0 436503 376621.8 0 1076192.6 362000 110065.7 1216776.1 2695096.5 1454312.6 2521466.9 3345088 2312362.2 0 733328.4 212218.8 2008635.6 0 163818 1650803.6 561198.6 2726226.3 192399.5 2947269.7 2284995.8 168218 3375960.1 1476053.2 1585314.7 2140736 3764811.4 1951363.5 576923.6 101688.4 1105622.6 1123157.4 13243.7 0 0 3611386.8 2234959.7 774010.1 431363.8 426573.9 1959983.7 503726.9 2264748.7 2121179.9 4247127.9 770267.7 734985.7 0 0 2169242.4 925025 1917592.4 443646.8 538578.1 5695399.3 103575.5 1407181.4 3109172.1 1872260.4 11176857.7 1355986.3 2039596.8 773640.3 1914481.3 1462221.4 3379744.9 583262.9 1237444.8 191578.1 0 3606791 1454493.7 1345502.1 309076.2 889098.4 2338444.6 1435198.4 2797901.6 0 1188806.7 369747.6 1254982.2 0 2588703.9 0 516650.1 210615.3 2278247.4 779430.5 0 120239.3 1324837.5 3013182.5 0 687703.2 2631870.1 715958.3 1389201.5 1826385.5 1827365.7 0 374447.3 403623.9 0 0 224.0117_81.4 C18821 Diclosulam M+ACN+2H Unique NA 224.0117 81.4 4 224.0295_32 0 0 0 0 402835.3 0 2681458.6 1585094.4 0 0 310592.1 568624.3 775217.3 4282569.1 887376.9 0 251897.8 0 0 0 61761.9 557241.9 3985991.4 0 0 0 0 573403.2 0 0 0 0 0 2650734.1 0 0 0 714399.6 0 0 0 0 0 3885599.6 698375.8 5391706.3 0 0 0 0 0 0 0 0 0 0 282357.2 0 1034400.6 5286716.8 0 1748528.1 1394808.5 1035318.7 0 0 0 664795 0 0 0 0 0 0 0 0 2672813.6 366292.3 0 0 4099386.5 502511.1 0 367562.2 1625438.5 3436569.9 0 601958.5 0 586335 2755950.6 0 0 697182.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1056079 0 0 1483838.9 0 1084776.3 0 1712910.8 808081.2 0 0 0 0 0 0 0 0 879965.3 1042852.9 1138018.2 1982764.1 0 0 0 0 3459066.9 1117466.9 9661034.4 1889464.8 1045254.8 1919550.1 0 2031583.2 573649.7 0 1269100.1 0 0 1400477.4 0 0 0 0 0 3784820.6 0 0 0 0 0 0 0 0 0 0 0 0 0 3306514.6 2950046 645388.4 3030715.5 38361.5 0 0 0 0 64945.2 0 0 0 2116983.5 0 0 5004493.4 0 2686054.3 0 1048952.2 0 0 0 0 0 0 504031.4 0 0 0 0 0 0 0 3295013.9 472528.6 3303777.5 2122786.1 894688.4 763279.8 0 0 1132778.3 0 7389028.2 0 905271.7 0 1107113.2 0 0 0 0 0 0 0 0 1902798.8 633339.2 589658.5 0 0 0 2633619 0 0 0 0 721249.8 0 0 1348023.9 0 219794.3 0 0 0 0 224.0295_32 C07587;C08118;C13793;C18536 Sodium salicylate;Ceftizoxime sodium;3-Bromo-2Z-heptenoic acid;3-Bromo-2Z-heptenoate;(2Z)-3-Bromoheptenoic acid;Benzobicyclon M+ACN+Na;M+ACN+2H;M+NH4;M+2H Multiple InChIKey=ABBQHOQBGMUPJH-UHFFFAOYSA-M;NA;NA;NA 224.0295 32 4;4;4;4 224.0344_19.2 275403 200541.1 112221.4 127137.3 286022.4 249314.6 262018.9 323840.9 275997.4 216693.2 232838 289574.5 320669 298468.7 309926.3 249605.4 272799.7 286955.2 222691.5 294993.8 180609.7 211542.5 267920.7 266235.8 273512.1 226697.6 130499.1 202417.8 196663.5 217120.4 236737.1 248026.8 289130.7 212375.5 194758.5 252901.5 201883.6 225473.7 291048.6 0 0 0 0 0 0 0 24809.6 0 0 113974.5 0 0 0 0 142178.2 223353.2 142245.1 147195.3 170275.7 101831.2 0 0 0 122945.4 0 373167.4 0 0 0 0 114835 196449.1 751503.4 0 0 84532.6 93983.7 148652.3 124208.2 143846.8 118431.4 105112.3 0 523745.7 112318.6 186168.1 134643 212013.2 114905.2 145682.4 124013.1 119429.6 157030.8 146228.3 158275.4 0 133000.8 157699.5 361954.6 138836.2 113139 0 0 352198.9 132041.2 109385.6 235102.1 183317.9 0 0 799594.9 131851.5 0 129530.1 122850.6 121425.9 145129.3 141211.5 0 96420.7 144078.5 97320.7 125126.3 148334.8 175787.2 143461.3 110055.6 111359.9 146327 193646.9 128487.1 142619.4 277223.6 149065.2 0 156413.5 428150.4 280418.1 118607.1 137590.5 483003.6 307479.6 148909 97951 106199.3 0 80675.3 0 0 113280.5 82964 203317.1 0 104820 0 114029.9 0 492856.5 0 128688.4 129826.6 0 169441.4 126363.8 113635.1 94334.8 116501.2 112162.6 98120 107729.2 78785.5 445736.6 246937.3 121436.7 112513.5 0 174884.6 622729.7 113842.9 0 69438.1 106629.9 265986.9 149297.8 336783.9 158989.2 197512.5 132161.8 0 473569.7 45932.9 132370 346075.7 104252.9 337363 135122.8 0 0 130594.6 460683 118363.2 0 0 107585.7 311530.8 382988.8 165693.3 93967 115796.3 99380.4 116095.8 129204.5 115218.8 312773.4 458182.8 0 210906.6 108676.8 114526.2 176880.3 108137.5 140545.5 0 327805.6 461868.4 685851.9 97657.7 95967 141194.8 114631.4 106764.6 115409.2 100913 101878.4 143160.7 93454.9 125112.1 138170.2 104753 97317.6 155127.9 128803.8 111839.5 141278 181770.6 393830.6 125400.8 224.0344_19.2 C19096 Sulfallate M+H Unique NA 224.0344 19.2 3 224.0433_59.7 8553049.4 13379395.4 14324172.1 14843582.1 9390693.4 4207334.3 3722218.9 4653541.8 5686210.5 5864230.5 3976982.2 5417845 6677171.2 4640248.8 4255407.4 4112128 6083098.1 5532028.1 4895201.7 6035346.7 6360623.8 4589153.4 4050597.3 3735840.2 5848217.1 10988695.3 10670957.3 7431427.8 5898910.4 4014545.1 5913466 4905794 5797952.6 4374768.6 5380380.4 3553024.5 5548837.7 5642978.6 4830237.2 6769733.1 5541747.9 4860499.5 6012770.5 10705084 10277987.5 6712216.9 10084401.5 9571046.5 12125718.1 12200372 27658971.1 19513202.8 16451747 16341054.1 5181472.6 4576969.7 8644261.8 6108095.6 2671942.6 4251914.6 4836092 3133825.2 5225538.1 3439247.2 3555172.6 5802575.9 5325710.7 6736716 5201069.9 6486756.4 4453565.1 7889488.8 6473512.4 5467794.5 15835975.4 15592689 4672297.9 5593604.3 6549492.1 6307984.1 6311868.1 5534950.5 8143841.6 5113053 4265214 6260307 6622261.8 3692277.5 7120812 5967305.7 3861767 5423802.3 11517978 3405474.6 6339510.5 5927700.9 8209952.8 13402411.1 13220605.4 16559827.2 16601829.4 12643830.7 13190069.5 2807112 5877527.9 4333019.2 6163543.5 8428805.6 4758962.3 5941145 4446139.7 5000293.3 6128545 6064761.8 7198427.7 6626558.4 5456319 3765866.3 6953730.3 5982014.6 4551024.3 5662905.8 5371585.5 13972902.1 7055945.1 6641891.1 8266805.8 5590811.1 4294850.5 5046485 4617589.2 7135238 8028041.8 6461241.3 8792740.2 3780481.6 4301670.8 5234397.7 4387799.5 8855416.3 6260730.4 5719638.5 6858887.9 5886808.7 7056727.7 4260098.3 18217932.1 17217002.8 23469916.2 18192307.7 16168424.3 9428612.3 3021165.6 3613701.4 4157093.7 1905638.5 5829788.9 5036029.6 11757150.2 5366471.3 6194176.5 6855966.1 4527080 6331515.7 4006295.1 6915941.5 6635837.6 7508505.8 3283524.4 3403814 5236627.8 4382478.6 7750083.8 16549111.1 10953187.8 5193542.4 6883137.2 4238102.5 5707616.9 6960003.7 6917023.6 6716916.2 4615448.4 7045696.1 7001877.2 8327320.6 4007789.2 7255537.1 6379330.1 6664078.9 6747273.1 5901018.8 8621462.9 7651884.4 4726842.2 3942803 18567390.3 17548998.1 14768577.9 18033477.6 15652322.4 14628815.3 5871946.3 1935282.4 4485912.7 4360269.9 3548331.3 4187038.5 5253616.2 7326345.4 6910724.9 4468663.6 7507684 5608647.4 6717265.8 3952268.5 6447141.3 4279679.4 8428637.9 7132546.7 6094185.8 5522264.5 17495403.7 16890558.5 6123172.3 6324260 3998092.9 4377890.2 5684989.6 6430857.1 5302162.4 12810464.7 6200997.5 6037410.3 4650180.6 6724516.2 5951590.1 4104760.5 5525820.7 6857693.4 4342351.4 4029562.4 5351528.8 13125601.7 13228009.6 15604395.1 5533896.4 224.0433_59.7 C03601;C20141 Chloramphenicol 3-acetate;Acridine M+2ACN+2H;M+2Na-H Multiple NA;NA 224.0433 59.7 4;4 224.0517_99.6 1128471.2 2992373.8 1378610.1 1570401.4 883697.7 736460.2 1095528.6 930565.1 1548561.8 623022.7 998444.8 1026966.7 605927.5 663978.3 1374954.7 610433.7 875716.1 1077716.2 790867 1036489.5 798585.3 1052744.4 746861.5 1062708.9 792024.8 1506460.4 944587.9 462137.3 1266340.3 1013777.9 917704.4 556853.9 765133.9 843863.3 1431744.7 841257.5 967891 973718.7 1333766.4 723168.7 768800.7 1020872.1 1414604.8 981292.2 1056175.9 1138596.4 1110049.6 988954.4 732237.4 1348182.7 2724051.7 3266529.6 1878509.5 1940520.6 814358.6 690371.4 600338.6 893440.1 858434.4 843042.9 1101752.2 902005.3 1009597.8 901635.3 1344808 973306.3 880000.2 709718.7 978915.6 1053332.4 850717.9 840278.9 831667.1 974927.7 1226278.4 1333523.3 922626.9 1147407.9 1003252.3 1053624.5 948795.3 1351236 1397479.4 1047544.3 867250.5 1022967.6 1076389.7 896020.5 982288.1 741045.7 1115519.7 592664.1 802981.4 899308.9 1197876.3 854910.6 1073722.2 925726.6 690767.3 2876445.5 3202107.4 979478.4 833138.9 921979.4 711436.7 628289.5 992057.8 769658.9 1073652.9 1266798.6 1328421.7 1440240.7 1322279.4 1160233.4 1141656.8 663393.3 910137.3 696199.4 0 903879.4 881004.6 1065732.7 885706 859819.5 1032790.3 845524.7 2002669.2 1228389.3 781008.1 853435.7 692903.1 770151.2 925896 946193.8 656921.6 888572.9 938979.6 0 840910 772130 882102.6 949370.8 814564.7 724102.3 985481 1438486.4 1859468.5 1978169.8 2126266.2 1419733.2 511379.9 0 769115.5 302432.2 770121.1 525783.5 0 0 0 927348.6 1081142.2 906274.1 476768.9 979022.6 863565.5 1348435.2 840372 949630.9 1056934.5 721807.3 0 1122825 976359.7 2551006.4 997775.8 0 997829 1151484.6 1260110.4 1723942 1291329.2 1026596.9 1025023.9 753335.7 1010392.5 730571.4 742790.1 1143870.4 1332620.2 998094.2 727774.3 892823.5 1071124.4 1065280.5 990843.5 1101526.7 1744547.9 1085440.4 2802454.4 3321735.3 473092.2 737164 1058026.9 884830.3 1213729.2 1176093.6 1140288.5 1315410.9 1099634.3 1295941.9 990722.6 964208 509708.3 1326944.2 874329.4 1121679.5 1304327.7 1115262.7 670554.6 1173948.2 1249070.6 1448193.5 1909279.3 1970417.1 1090677.9 1191349.8 1225347.8 805838.3 726839.8 1144138.6 1132325.8 857633.8 746303.9 686338.8 0 417966 828980.3 1120642.6 474755.3 1360147.5 911869.1 740638.1 539290.8 1373352.9 1272733.8 1458695.4 669317 224.0517_99.6 C00322;C00846;C04287;C06891;C16159;C18459;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;Difenoconazole;24-Diketo-3-deoxy-L-fuconate;24-Diketo-3-deoxy-L-rhamnonate;24-Didehydro-3-deoxy-L-rhamnonate M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+2H;M+ACN+Na Multiple InChIKey=FGSBNBBHOZHUBO-UHFFFAOYSA-N;InChIKey=RTGHRDFWYQHVFW-UHFFFAOYSA-N;NA;NA;NA;NA;NA 224.0517 99.6 4;4;4;4;4;4;4 224.0999_23.4 1555416.9 0 907958.5 1900364.2 0 0 0 0 0 852260.2 3000581.2 934182.4 2610708.4 3566223.7 1775943.4 1444676.4 2117405.5 0 0 0 1170630.8 3666075 0 0 0 0 0 0 3338039.4 4168095.2 3629824 0 874709.8 0 8457063.1 0 0 0 930846.9 0 0 0 2766263.9 0 0 3512081.9 0 923568.8 0 1476040.4 0 0 0 0 2025184.1 3308492.7 0 269434.1 5318508.3 0 257711.6 0 4872333.8 2926015.7 0 0 4617779.3 0 3641534.1 4597862.6 277893.1 304293.9 1057090.2 3009663 0 0 306074.2 0 293807.6 3590518.6 0 3474447.9 3383923.5 2380294.5 0 3002729.7 0 2890533.8 0 3587865.1 0 0 293520.5 0 920071.9 0 0 0 0 0 0 0 0 4744691.3 2882226 3348171.2 1300484.4 0 0 0 5306857 0 3587789.9 0 0 3275307.2 3037668.9 0 0 0 0 0 0 0 3081248.5 3220124.3 0 0 215103.7 0 0 0 0 0 0 0 3780501.6 0 0 0 0 4948321.8 0 1231608.1 0 3155547.2 0 0 0 0 0 0 3382255 4434498.3 0 0 0 0 0 0 0 0 0 0 2425733.8 0 0 0 0 0 0 5284632.7 0 0 0 0 0 0 2124145.2 0 0 0 0 4229913.1 3197937.3 2235196.3 3672319.7 2627145.7 3973209.6 0 0 0 4660787.5 1668388.3 0 0 0 0 0 0 0 0 1871170.4 0 5902663.4 3676466.4 0 1936137 1538875.7 493618.5 0 0 3658559.8 0 0 2855358 0 513134.3 4720983.7 2434844.5 0 437292.6 0 0 0 0 1003315.9 0 0 4256905.1 0 5066708.2 3521215.2 0 493297.3 2746908.5 2241918.2 491692.2 0 0 480961.2 519739.3 3677962.7 1067012.9 0 0 4762787.4 224.0999_23.4 C10429;C10449;C14175;C19228;C20225 Apiole;Dillapiole;Dillapiol;Diethyl phthalate;Diethyl 12-benzenedicarboxylate;Diglycidyl resorcinol ether;Coniferyl acetate M_[+2];M_[+2];M_[+2];M_[+2];M_[+2] Multiple InChIKey=QQRSPHJOOXUALR-UHFFFAOYSA-N;InChIKey=LIKYNOPXHGPMIH-UHFFFAOYSA-N;NA;NA;NA 224.0999 23.4 2;2;2;2;2 224.1185_28.6 0 0 0 0 2078517.4 0 0 0 0 0 0 0 0 0 0 2626889.3 2917169 4402312.1 4002268.1 0 0 0 0 0 3940502 0 0 0 0 2532548 3016307.7 5064052.7 2898039.1 0 0 0 2650993.5 0 0 10128252.2 4822945.6 0 0 4226959.9 0 0 1912028.6 0 0 0 0 0 0 0 0 6171093.4 0 0 0 0 1615927.1 0 0 0 0 2444255.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5586901.9 0 0 1646763.6 0 1955426.9 0 0 4265908.6 0 4629627 0 0 0 4186260.4 0 0 0 0 0 0 0 1259244.8 0 0 0 0 6896599.2 0 0 4520559.1 0 2819124.2 0 0 0 0 0 5770065.1 2414765.3 3869993.2 0 0 0 2266401.6 0 0 0 0 0 0 3003411.4 1780874.8 0 0 0 0 6878588.3 5023782.7 0 0 5309879 0 0 2746259.6 0 0 0 0 0 0 4427150 0 0 4237870.5 1535479 3916004.1 0 0 0 0 0 970875.9 0 0 1424021.4 0 0 3366733.4 0 0 0 0 0 3105792.4 0 0 0 0 3439801.4 0 0 0 0 7882991 0 1659066.3 0 0 4309064.8 3787458.9 0 0 4566253.1 0 0 0 0 0 0 0 0 0 0 0 6055051.4 0 0 0 2071841.7 0 4984657.4 2525451.9 0 0 0 0 0 0 0 0 0 0 1614702.1 0 0 1759856.9 0 3011936.1 0 5997585.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1185_28.6 C10919 Mepanipyrim M+H Unique NA 224.1185 28.6 3 224.1283_19.1 1004392.2 582832.7 1394856.2 1167721.2 973442.1 5321880 15838839 579423.7 4318497.3 1637028 2212983.2 926956.5 1410264.4 571660.7 586121 568950.4 574171 577190.3 1354148.8 2341657.6 1475917.1 2772913.9 15332689.3 589019.6 582660.7 557046.6 604240.8 2871798.1 1525055.8 1411773.3 571612.4 2693591.9 589286.9 2172964.7 580794.2 587368.9 597455.8 581997.7 564818.8 1699101 575345 591476.3 3107691.2 587772.8 2563649.5 4854303 594875.7 586370.8 541949 545246.8 569279.5 148308.5 2153713.5 160920.7 161922 2770765.2 176077.9 678174.5 5409450.4 3260470.4 178853.2 218606.2 3375321.5 199827.6 170480.7 216514.9 8360853.4 928935.9 4261209.7 191537 166536.8 193589 172847.9 16095947.1 184943.7 145439.7 158189.7 913727.2 777532.9 243725.7 2372146.9 3107177.8 3007785.2 167110.5 1349812.6 7065267.6 191607.3 946617.2 4201024.7 1600026.7 2711475.8 1121855 2363313 10237245.4 194578 372959.9 715205.7 173045 143786.9 419264.2 698872.8 0 0 2559111.5 2202420.8 18764.9 1564823.5 56426.4 3805351.7 887897 978485.1 1576387 1687586.1 88038.8 2766736.4 1837025.9 2657228.3 0 28739.5 1696901.3 7390.4 6157562.8 3208986.3 0 0 2505261.3 70022.6 957223.8 0 0 2996296.2 6892707.9 4316438.6 1782426.8 2115605.4 16695736.9 0 0 6485067.6 2637251.3 1664892 2481205 0 0 4958695.6 759618.6 0 0 0 0 14975.7 246518 1689586.6 97511.3 1827981.7 76792 994941.6 327785.1 902783.2 7815504.9 9048.8 1459863.1 0 475520.5 2455540.1 1196927.7 4063163.1 7248004.3 12641932.6 1003146.9 0 0 0 394427.4 0 0 0 7167742.8 3734753.7 3782672.4 12520979 0 5197937.4 0 450096.4 153.6 1370450 219001.6 294277.2 2139613.8 425516.8 190805.5 3137680.6 5558178.2 3016309.6 3063515.7 989083 0 235411.5 0 0 0 1454004.7 2931402.8 811021.6 0 3126196.8 0 784549.4 994789.3 4510150.9 3723855.2 4412009 0 5122476.3 14725820.3 4488118.6 1562988.4 3406509.5 2237821.9 96940.3 2857238.1 339159.8 0 3384767.9 204200.4 0 5043951 1304212.1 1010535.3 3430145.7 0 5814051.1 0 0 8432188.4 9642027.4 656170.2 0 0 0 2093685 0 0 0 0 239515.2 224.1283_19.1 C12058;C13138;C16704 Cerulenin;beta-Butoxyethyl nicotinate;Nicoboxil;Anhalonidine M+H;M+H;M+H Multiple InChIKey=GVEZIHKRYBHEFX-NQQPLRFYSA-N;NA;NA 224.1283 19.1 3;3;3 224.1727_25.6 1236760.7 113038.8 0 0 1125301.7 4748635.6 4197228.6 2751544.4 4810919.3 5687526.2 3607318 3995002.2 1616223.6 1449578.5 3121310.5 2915935.8 1549796.2 1987880.5 4631848.9 4236455.7 7543391.3 6382811.4 3419597.5 2552499.7 1822878.2 0 0 2333087.5 5813529.1 3745160.5 2746570 3427363.4 3597373.9 4727114.9 1326468 2333773.4 3057167 2145939.9 1955043.5 1902747.5 2487644 4140930.6 6064427.3 419537.3 4403363 4353427.3 3539416.7 780772.4 0 0 1068579.7 1294504 0 1758728 2675549.4 2472628.1 3693698.1 4487811.6 911927.6 2397540.1 1625667.1 3967484.4 3101160.1 2128258.7 1377964.8 4666954.3 3871184.4 2864334.2 3392465.3 2558170.3 2446947.8 2064033.8 1822785.4 813494.8 0 4313573 2685573.5 2008188.9 6494636.5 6059835.8 1657755.2 4540405.7 2058608.9 2395197.7 3961160.6 3538922 3283839.3 1130988.5 1893661.1 1311626.8 1957240.4 3213545.1 2743604.7 0 3959588.6 6752308.8 7305048.7 0 7181214.5 2317079 406307 0 3263362.9 2098289.2 7641682.8 4855554.8 2755744.6 3104435.3 5308599.9 5632749.2 1310876.5 2606199.1 2826891.5 1996816.6 6222353 1687260.7 5100450.2 1892705.8 2610861 6021965.3 1083655.9 1015714.7 4295257.1 0 3413689.5 4766940.5 4370669.7 2738784.9 3685161.7 4033871.8 896558.3 5483947.3 1995544.6 3563741.6 1243279.9 2143444.1 2041498.7 0 4938941.9 2224167.5 2929750.1 2561385 1559148.2 779815.5 3989449 3587644 0 0 1603331.6 2158171.2 4460073.3 0 6013774.5 1350855.5 3112942.1 1343246.3 2167896.5 2436375.1 2629336.8 2105197.4 3580777.4 2740625.1 2053389.8 4417056.1 1969531.6 4720297.8 3125025 1613544.2 3867608.1 2031608.4 3044281.2 2412707.5 2591875.5 10993982.3 0 2588852 3438665.9 1814055.4 3060741.5 2164594.1 3058536.5 2605586.5 1518696.1 3182317.8 1911807.7 2220399 2989070.9 2564721 1452742.4 2749453.6 2496011 7421545.9 6020776.6 2564516.9 4573563.9 1747612.1 0 0 0 4434869.5 0 0 4318004.9 3938701.5 3195853 3381425.3 2929163.1 997135.7 4047988.4 1805012.3 2070792 2282060 3752977.4 2403293.1 4545432.1 1521293.7 8696021.5 2863726.5 2031749.3 3432345.3 7645958.8 3653086 0 0 4181007.5 2905900.7 2158883.8 3545907.3 2896325.1 3512400.5 5163021.5 4432722.2 1733112 1547624.7 1679909.6 1523082.6 1772746.1 2016629.4 2083350.8 2178069.6 851168.4 4794292.7 3777533.1 0 0 0 525498.4 224.1727_25.6 C09715;C16977;C16983 Rishitin;Isokobusone;Kobusone M_[+2];M_[+2];M_[+2] Multiple InChIKey=XSCYYIVXGBKTOC-UHFFFAOYNA-N;NA;NA 224.1727 25.6 2;2;2 224.8647_57.5 4808197.2 26376372.4 19442661.9 19786484.5 7622177.5 9053999.8 7794150.9 6801935.9 8462054 8418992 7207304.5 6979584.1 6519351.5 7924550.9 7093176 7391477 8177114.8 8594130.6 7781943.2 7929670.6 8170375.5 8761302.1 8570479.6 6767610 9298504.1 20709773.6 21173736.9 14481531.4 8881033.9 9896792 8009249.3 9736734.5 9298622.3 7504714.1 10875655.9 7401014.9 8452361.3 7794998.9 7896772.4 7569662.3 5445065.5 9375654.7 8737967.1 7933784.9 6560950.5 7881598.8 7066907.1 9119196.8 20722377.8 19386219.9 23778830.4 26624893.8 21387305 21763066.5 6799045.5 8058356.9 7326683.8 8204179.9 7495150.5 6914524.5 8616813.4 6541660.7 8951187.9 6492360.5 7611785.4 7661548.6 9188560.7 7392854.6 7322057 7993740.7 6833802 10461403.2 7793055.1 6931720.3 20172491.7 20742433.4 7104197.2 7236270.5 7259484 7691351.1 7635722.9 6862169.9 9996067.1 7697666.4 7019029.2 8490336.6 7189840.6 6640215 8620585.4 11882992 8251847.5 7198020.4 13827152.3 8227712.6 8241885 7359493.7 9459163.5 17873192.4 18450156.2 22021880.3 22811234 18572898.2 19886788.9 8071430.2 7825792.7 7159266.2 7251996.9 8529179 8522563.6 7523342 7506145.8 7078696.1 7654229.2 8291993.4 7958598.5 7583294.6 7227692.3 7058017.4 8443022.4 8258352.3 8147541.1 8218764.2 8643870 19605005.4 8101730.2 7800804.8 19221406.1 7689040.7 6581986.3 7692199.8 8360355.5 9092179.4 8748472.9 8747189.4 8770000.2 7954338.8 7303776.9 23970574.6 7931206.8 6906968.8 7577265.1 7128356.1 8106862.3 7049589 9087368.9 7368706.5 20288894.3 21163227.8 23276427.6 27578687.5 26817523.5 16631676.3 10185421.5 7942780.7 7679004.1 8354550.7 8521334.3 7321576.8 10638210.1 8792626.3 9079642.4 8835543.7 8331243.7 7986111.8 9101186.4 9421671.1 9460000.1 8518271.6 8590268.7 7317066.6 6898856.4 7104964.2 7853676.4 19668473.7 17259722 7093357.9 7562071 6883627.5 7884281.9 8749538.6 8316255.4 7717224.4 7852713.8 7518222.7 8677556.4 8427699.2 7676405.9 9606076.6 7011513 8542120.3 8245554.1 7096404.5 7399164 8348296.6 8959979.2 8831465.7 21155464.3 22244214.4 20442436.6 23614735.1 20408311.4 21813434.6 7429171.7 9014023.1 7047702.4 6606197.3 8129547.1 7001350.9 8055575 6874600.9 8204250.3 7840809.6 14012414.8 7589959.9 8275052.5 6707805 7627388.8 5867111.8 8757706.7 7771370.6 8224307.7 8427403.2 20763369.1 19914335.1 7842839.8 8230177.5 8214009.4 7516411.4 7235436.9 8019960.3 6715515 15603796 7896447.6 7379425.8 0 8692138.4 7490934.5 7258694.9 8065742.2 9642651.2 7484618.5 9148795.4 7330529.2 19454186.9 19586601.4 20430688.8 6801522 224.8647_57.5 - - - - - 224.8647 57.5 4 224.8922_45.9 0 0 0 0 0 0 0 0 3952891.1 7308143.9 0 0 0 14742929.1 0 0 7322606.3 9337484 1032977.1 4328698.8 4960302.3 545102.5 0 7335270.1 0 0 0 0 10854449.1 0 0 0 0 3408591.7 0 4225265.4 0 6514816.4 0 0 0 0 15885846.2 0 1224661.2 1681199.3 5981501.6 1424106.8 0 0 0 0 0 0 0 0 0 0 4359692.8 0 0 0 0 2376846.7 3224910.2 0 0 0 11321446.9 0 0 3329261.3 0 11179088 0 0 2246488.6 0 0 0 0 1806816.9 6481372.5 3149526 0 0 16392822 3433231.8 0 0 0 0 0 0 0 0 2789997 0 0 0 0 0 0 2557279.7 0 0 0 0 0 0 0 7972244.3 0 1596425.5 0 5671387.5 0 10654516.1 5234246.8 1839769.2 6933459.5 13183476.8 0 0 0 2135221.5 0 0 0 3843028.7 0 5131194.7 0 0 3984319.6 19892540.5 4090459.3 0 2731719.9 3842581.9 0 0 0 2249394.1 13675843.5 5212168 0 0 0 0 3483062.8 0 0 0 0 0 0 0 0 0 0 0 0 3306498.2 0 4843104.4 1911815.3 0 0 0 1648326.1 0 0 0 0 0 0 12293641 0 0 0 0 0 0 0 9522468.1 0 0 2035790.7 0 0 0 14418778.6 0 0 3483884.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2863818.7 0 0 9317074 0 0 0 10674879.8 0 0 0 0 0 0 0 0 0 0 2615416.7 0 8888694.5 0 9185074.9 3657300.6 0 50916.7 6393833 9186438 0 0 0 0 0 0 0 0 6027244.6 224.8922_45.9 C18242;C18243;C19199 235-Trichlorodienelactone;235-Trichloromaleylacetate;22-Bis(bromomethyl)propane-13-diol;Pentaerythritol dibromide M+H-H2O;M+H-2H2O;M+H-2H2O Multiple NA;NA;NA 224.8922 45.9 4;4;4 224.9714_233.7 1543276.7 1497243.1 1275408.2 847265.5 1664744.5 1283606.1 990613.8 1602371.7 1084360.5 757900.2 1096822.8 615151 819076.5 995629.4 893228.9 1362779.6 1495457.8 450593.6 507083.9 1444751.4 638450 576837.4 660168.5 1587523.4 733308.3 1071850.5 1230781.4 999319.5 901534.7 419310.6 1387339.8 1031062 914130.7 956375.6 850439.7 1793929.3 905153.7 582197.1 1371103.4 1050219.6 1101702.9 1406015.7 1075395.6 1426837.4 1740137 1833639 436146 1787416.4 664875.6 1166504.2 0 0 0 0 1541822.3 1504549.3 814025.7 932235.1 771101 924621.1 1153733.3 1323868.8 700949.7 1034655.7 966422.3 982311.8 1378646.2 808617.1 415113.9 274389 1201484.5 1359340.9 1510080.5 1113674.4 0 0 1019852.6 1460478.1 1015630.1 1139899.5 1636158.2 924816.1 358441.7 2051084 1332660.5 1135011.9 1576124.4 1287354 1153397.7 1072888.7 517098.5 1851207.5 1717371.7 625153 1398549.8 739125.8 1206274 889287.8 0 0 0 0 636415 1895138.9 774609.4 579098.3 1538215.4 1056039.6 795693 1425133.9 880171.2 1320620.5 1576635 1459419.8 796413.4 1586045.4 1230394 1025621 1196381.6 636276.6 797549.7 977491.9 692468.4 388895.8 1523898.7 1238621.1 916842.6 536560.7 1517372.4 1435504.7 1635831 792604 1399250.4 1454368.4 1666898.6 571643.5 1441898.2 660964.1 963638.1 1037603.6 457124.1 1559237 1153969.2 861083.6 1709545.2 485642 0 0 0 698735.7 216506.7 1329134.3 1300875 1898749.2 979585.5 1185449.4 1272743 1450750.5 921238.9 1022488.6 1845950.6 1808550.1 115352.6 1692289.7 1118225 1106157.6 1158850.5 1523839.5 891766 1435609.6 902401.9 522760.9 976926.5 1263529.4 1164832.2 854688.8 1487017.4 1496399.5 991061.1 1573307.5 1159892.8 1427484.4 1183358 1218867 721728 1503172 0 1077009.7 0 1225140.5 1079002.1 611550.6 1338093.9 924269.3 311864.7 1334923.4 0 532421.2 1116435.7 0 0 0 916661.6 419297.2 1592969.6 1472601.7 1042755.2 1200133.4 1613321.2 1607401.8 1492477.2 1040534.5 446783.3 1696803.1 1171083.6 1243977.3 764889.1 1126333.8 1310102.2 1255691.5 1400841 515599.2 0 0 1161719.9 533429.8 812830.5 1042464.5 1048333.3 1084521.2 1606978.8 1573926 2013798 1433325.9 428985.4 1256922.2 1749763.6 950499.3 678721.1 1243570.9 716419.7 1169009.7 1489655.7 931950.9 329474.8 888601.8 1235499.6 224.9714_233.7 C18303;C18308 35-Dichloro-2-methylmuconate;35-Dichloro-2-methylmuconolactone M+H;M+H Multiple NA;NA 224.9714 233.7 3;3 224.9896_169.5 7307710.1 5188504.5 6911624.9 5680221 5532437.3 3719658.4 3778630.3 10548646 5655465.2 4452945.7 3545401.5 5172547.3 4685209 8528839.1 6760849.3 4988485.9 2694688.1 3578917.2 7726385.7 7657567.2 4741548.8 5319909.6 5310313.9 1433588.3 8203372.4 4779456.2 2722396.5 1885657.1 2423337.5 6380772.6 7416404.8 6112695 5182644.1 5851411.5 3174543.9 4297843.1 5184859.5 6185644.1 2768864.3 6294314.1 5176184.9 5234390.5 2111017.9 3022128.9 4322551.5 4680096.7 5272950 5442358.2 4322786.4 5303845.6 2808387.1 2215333.3 3017155.8 3574465.8 5219359 3373110.6 4808203.5 4438546.4 7710099.4 4731500.3 7044823.1 4481017.7 8088307.1 4069069.9 6854803.7 3482987.7 5495110.8 6245927.3 6338432.7 0 5464211.4 7063957.1 6747058.2 3290361.9 3878712.9 2792131.9 3474167.3 5601491.1 6173338 3965711.3 3818030.6 3353258.9 3084662.7 4353713.9 5163083.7 7436018.1 9168066.3 5750180 3613623.1 2582612.6 5670339.9 7750056.8 2755497.5 3402520.9 2807710.2 7442540.8 2984668.7 0 1752129.1 3886784.4 4182500.4 0 2497120.9 5377898.2 3689187.5 7000757.1 7081050.3 4268501.5 5006855.7 4452785.5 3999176.9 1296224.6 3663825.8 6618308.8 7628411.4 5765254.8 6963453.4 6106161.1 8215064.7 3799226.9 5429493.5 6081812.9 1107413.6 0 5055473.5 6082975.8 5475599.4 3791481.1 2281760.8 3544501.4 4292337.5 5696716.3 3761121.6 3617073.6 3704302.9 5201907.2 8205462 0 6352965.8 1779542.6 6185010 6266959.3 3318970 6890779.6 5285121 2880216.9 0 0 2676139.3 4495014.9 3483808 3250676.9 8949820.8 3367344.8 6276323.1 5811654.1 4086565.8 4163912.7 4773700.8 1629298.3 8167390.8 2690656.3 6868579 7165174.2 7326815.6 1089024.6 7297696.2 5890818.6 3307078.1 3655156.1 7585388.6 4955813.4 6242444.8 3635845.9 5276525.1 7206703.9 2714332.1 4493972.1 5365642.8 5727619.5 4826609.8 4267547.4 3676868.5 4658038.8 2660067.1 5615860 2551434.7 6782628.4 5989919.8 5006291.7 5681930.7 1209883.6 3801270.2 4647492.3 2827778.4 6308316.1 0 4965852.1 0 1453168.4 0 0 4985285.8 5676176.5 3965987.7 4211132.2 4501907.6 2631290.8 3017904.7 5200861.8 5781341.7 2219685.9 6579909 6082797.4 4964565.3 2889087.7 5517020 4523401.2 6215647.3 3325490.9 3866018.2 3669721.7 0 0 6173308.6 2607513.7 5881447.3 5442295.5 7438830.6 4899020.8 6213379.5 2965717.8 2772306.6 2763343.3 3534744.4 9633689.7 7985922.9 3333135.7 5084259.4 6885953.9 3608317.3 3920207 2387604.3 3042549.5 3750862.2 3411672.2 5845156 224.9896_169.5 C18448 Methyl iodide M+2ACN+H Unique NA 224.9896 169.5 4 224.9902_20.9 4264417.8 902378.6 0 718760.2 0 899859.5 1151128.6 937907 965298.4 794524.6 793870.1 1153567.5 905136.2 0 927090.7 944424.7 1167561 878772.4 992734.6 896529.5 1078452.6 0 887537.7 779151.8 1059658.7 557606.2 656243.2 863811.6 931655.5 816783.6 0 849678 834353.6 847525.3 0 695066.2 0 751139.4 902848.8 805302.8 1026980.7 862130.5 784557.4 885809.6 751525.3 815336 922384.8 932374.5 869090 0 519647.3 628141.8 911939.7 968294.9 455637.3 335187.3 670010.7 992823.3 507609.9 1212173.9 1120756.9 1366994.3 0 0 603254.4 706445.5 2399730.5 1848006 0 491735.6 780929.9 1378640.6 1465028.5 905493 268659.7 1313130.6 578499.2 0 1040292.7 721927.3 599066 578640.1 1103432.4 995817 504592.2 793705.7 0 507057.1 1158085.8 0 789391.3 1073860.4 473666.9 500726.6 830567.9 559465.1 828559.9 455024.5 167277.6 914061.6 369778.6 30998.5 0 247225.1 250001.1 1266109.2 908004.6 1009502.7 685722.5 948236.9 723648.5 515100.2 509638.8 774567.1 517730.1 991965.5 1115776.7 849914 1091216.1 847097.3 454154 905120.9 925827.4 686103.4 408316.2 500615.9 594479.3 1379431.9 0 780104.8 1118355.6 555316.8 995912.1 490490.4 562200.3 1145590.1 1349612.1 0 1960368.6 1338996.5 1411510.1 1691339.2 0 0 0 1426545.2 524361.9 231192.5 1266111.2 763536 659606.6 447295.2 511234.8 1014833.8 497164.4 978453.5 1139875.2 1223091.2 1439910 585065.6 416280.7 146479.5 0 713665.3 1133853.8 1528478.6 1328162.2 1378601.7 1280948.5 892804.8 0 1253338.7 851480.5 1045039.9 766658.2 0 772823.7 1060127.2 1030134.4 639656.9 617718.4 698343.3 763152.3 1032742 1126098.9 643612 771228.7 0 371062.9 1122748.7 1139183.1 1198732.4 0 873182 668003.2 173208.6 850628.8 1082779.4 480194 1651343 856300.3 462643.4 988519.7 817017.6 974290.9 1269585.8 1004247.2 549620.7 0 804666.2 563771.1 866537.5 848213.4 0 1089331 1392992.7 910996.1 1117782.3 747431.7 1447094.8 1100010.7 489266.1 1327423.7 367640.2 0 398544.7 417494.6 474809.2 0 1224808.8 0 1516534.1 1001719.5 283211.5 1566280.4 0 1309235.2 519613.5 394424 465844.3 737115.1 0 443301.1 401909.9 0 339224.9 296232.8 224.9902_20.9 C06206;C18448 Benzoyl phosphate;Methyl iodide M+Na;M+2ACN+H Multiple NA;NA 224.9902 20.9 4;4 225.0295_144.7 7342021 5602917.3 4605663.9 2209164.3 1430800.3 3874669.9 3451997.4 3763537.9 3134308.4 3522935.8 3650908.5 3455647 3854551.9 2347338 3811860.8 2978096.2 4317081.1 3788497.5 4613556.7 3221859 4992702 3728348.7 2716275 3157723.9 2475741.1 5376139.5 6013454.4 2774442.1 2794513.8 2626224.7 3065368.7 2489715 2348418 2684653 3772631.4 4961993.1 3186358 3066668.4 4333819.4 1240981.5 2300750.6 1078255.7 1269192.9 1079322.7 2463909.1 1018397.5 2222346.3 1831641.3 2059532 2871900.5 1728084.1 5101377.8 4268940.2 0 3288906.3 1564111.1 1985355.1 1995182.5 3144828.3 2358705.4 1560233.1 4284945.1 2887330 3192966.1 1923846.3 3357497.4 5005471.4 3127277.7 1449039.1 2954409.8 3020156.8 2827364.8 3018369.1 2560311.2 7995798.7 0 3807329 2296750.7 2924272.4 2026270.7 3809673.5 3701733.7 1105811 3010140 2521197.2 2739969.2 3051904 1217084 3742845.3 2400409.9 2962820.2 1219625.9 3021053.3 2280701.8 1274106.6 2823691.4 2860433.4 4209079 3290939.1 2277301 3192848.9 4821910.2 3914744.7 2246217.6 3003503.3 1656519 2103513.5 2612999.3 1682637.1 1791131.3 2312280.5 1332891.7 3026509.6 1636877.1 1949276.3 2301418.5 3089190.9 2013631.6 3537922.4 2401106.4 2739783.7 1906004 2884131 2486991 2115193 2733114.2 4799215.5 3024162.4 1332399.4 3706613 2681146.5 2893687 2116222.1 1494339.8 3581384.4 3184428.2 3066278.7 6641598.9 3624011.9 2141719.8 2671888.8 1937421.4 2229374.6 1617149.7 3358598.8 2529047.9 5600449.6 4001785.9 8270748.2 7247248.6 402976.4 2835280.6 2327210.9 3804377.3 4074758.4 2916151.4 3390054 2823819.9 3497532.5 2903614.4 3150642.4 1045604.6 1530795.5 978329.5 2552923.8 4431681.9 1851166.5 2350043.7 2683580.4 3218809.3 1644146.5 2439547.4 3102888.5 4954906.1 1917061.3 2382226.6 1909303.3 2441060.6 1340951.8 2777283.1 2837009.6 3231323.9 3282419.5 3791080.1 2526298.4 2115797.4 2021944.3 3181410.1 1694938.4 2480632.5 2098084.6 3265658.3 4337370.6 4725687.2 2669753.2 3421529.4 4500975.2 3265258.7 6750487.6 3588488.1 7590227 4787429.9 3413320.7 1977636.2 3257091.1 3591535.5 2331853.3 3165443.3 2603680.2 2036864.4 1447467.9 2644303.1 2157043.9 2794464.3 2144494.9 3201943.3 4025398.4 1225042.3 948341.5 2731312.3 1214068.8 3044919.3 5418728.1 4510548 2953684.4 2731673.3 3567464.1 3296458.9 2699665.5 2537480.5 3670679.1 2507471.6 496727.3 2907026.3 6149426.8 1930728.4 2399672.5 3890954.4 3048499.4 2728787.8 1370183.9 1206050.7 2772092.9 3294264.6 4253266.4 2755772.6 2833177.8 225.0295_144.7 C03510;C03829;C04111;C06712;C07928 L-Methionine sulfoximine;(2S)-2-Amino-4-(S-methylsufonimidoyl)-butanoic acid;2S5S-Methionine sulfoximine;(R-(RS))-S-(3-Amino-3-carboxypropyl)-S-methylsulphoximide;3-(Phosphoacetylamido)-L-alanine;Fluoren-9-one;9-Fluorenone;Chlorphenesin M+2Na-H;M+2Na-H;M+H-H2O;M+2Na-H;M+Na Multiple InChIKey=SXTAYKAGBXMACB-UHFFFAOYNA-N;NA;NA;NA;InChIKey=MXOAEAUPQDYUQM-UHFFFAOYSA-N 225.0295 144.7 4;4;4;4;4 225.0295_291.3 7053383.4 9755880.5 8473475.3 6436568.5 5775079.9 4809913.2 5966063 6776502.3 6207282.4 5896834.5 7497787.8 9158414.6 8333925.7 4169201.2 8285045.6 5782104.8 8324690.3 5713574.1 6782934.7 6986850.7 6574972.5 6748623.4 4323293.3 7186562.9 8028226.6 7856463.8 7507041.7 8343299.5 6636616.9 7876460.1 9563428.3 8804005 7474692.1 8306668.9 5368429.8 10632939.8 8247612.7 7344932.6 9854151.8 3855225.7 4174826.5 3148803 3465567.5 2750212.4 4549254.5 4373332.6 3620085.4 4574025.8 5124244.7 4713150.9 4564812.4 4854297.9 1487106.5 0 3352734.7 6820795.6 8499793.5 7973639.7 5994613.8 7434509 7106133.4 7523496.5 6681022.3 7140925 7079227.2 5624708.7 7543281.8 5959664.5 5593911.7 7620224.9 6899272.6 7915264.1 5413449.3 3762590.3 1551468.5 0 6036785.4 6080901.6 6242653.1 3555382.5 4407784.3 3973058.6 4302181.6 5742868.3 5699213.2 7465669.9 7814743.1 6413240.4 7150864.9 4761723.4 6231915.9 7819484.1 7414108.4 6720382.1 8140988 3022816 4720928.9 4429027.9 5668581.8 5388606.4 4863375.7 2920795 4988444 3478396.8 5724702.1 7848606.1 5401277.3 6219762.7 4935504.9 4980227.7 4989252.6 6291737.8 3996780.1 6446398.7 4887933.6 5659017.3 7966311.7 8143388.5 5622799 7782438.4 7349307.9 7512727.7 2991187.5 3508937.9 4840764.7 7859890.3 7321980.3 7855192.4 8102363.8 6494331.9 5115436.6 8183844.4 7305186.5 6837595.5 8374518.8 8273936.7 8586052.4 4724890 6251535 4489432.2 4906438.5 8921512.6 5220720.6 8735223.2 7372276 6832641.3 2596972.4 2209425 4400547.5 2787690.4 3283379.4 7500428.2 4732826.9 6837469.7 4636111.5 5958353 5721588.5 7558162.5 6821719.8 5452302.4 5852707.8 5584510.5 5551648.9 7653197.7 5581427.1 2986778.6 5915834.4 6525979.8 6982171.1 6233399.4 7769479.1 5996721.7 6841970.4 3675941.6 8925512.2 7766406.3 7469119.5 6242762.7 8108999.6 5755984.7 7648115.7 7415068.2 4791030.1 7628500.3 6596263.7 8761816.9 4578417.4 8754662 6694274.4 5047415.2 9845423.9 7357279.6 10589245.4 8987417 8177183.9 7950689.7 4502685.1 1156894.3 6594159.1 6864178.2 9502025.2 8530511.1 10768871.4 8258571.4 11313367.3 11590171.5 9982061.5 5229854.3 4698788.4 5997105.7 5646559.2 4626358 3927748.3 4432881.6 5706680.8 4748067.9 5147170.4 5205534.2 6486461.2 5184178.8 5353309.1 5137196 3354511.7 4085379.4 5269259.8 6314014.1 5568231.2 5942256.5 5693702.5 4246027.6 5745915.8 5914566.1 6821634.2 5847946.7 3862390 5969145.5 4262121 6297426.7 5915288 6271686.5 6349652 4996674.6 6413384.2 5463179 4408083.5 5561544.5 5973687.4 225.0295_291.3 C03510;C03829;C04111;C06712;C07928 L-Methionine sulfoximine;(2S)-2-Amino-4-(S-methylsufonimidoyl)-butanoic acid;2S5S-Methionine sulfoximine;(R-(RS))-S-(3-Amino-3-carboxypropyl)-S-methylsulphoximide;3-(Phosphoacetylamido)-L-alanine;Fluoren-9-one;9-Fluorenone;Chlorphenesin M+2Na-H;M+2Na-H;M+H-H2O;M+2Na-H;M+Na Multiple InChIKey=SXTAYKAGBXMACB-UHFFFAOYNA-N;NA;NA;NA;InChIKey=MXOAEAUPQDYUQM-UHFFFAOYSA-N 225.0295 291.3 4;4;4;4;4 225.0346_63.3 20375380.4 14155021.4 30850877.9 33898012 54953128 64482052.2 81574348.4 57141888.5 51232256.5 40755426 83827103.2 65196472.6 50913306.8 68296141.6 67862113 65589247 55960941.9 52124171 40354966.7 41494922.2 35188835.1 77407465.5 85068272.8 75080828 52274677.5 34792768.3 34881070 71526579.2 59817354.6 77069487.8 41697569.4 66949134.7 38960773.3 57428152.7 61271685.6 53515068.5 40004825 45165070.4 60854375.1 37403600.9 30687866.2 52523080.9 43238712.3 45817768.8 44236858.9 57478593.3 27338196.6 30816772.7 33915067 28103492.6 10930507.3 17877262.1 38715674.7 40093739.3 47080451.2 55456250.9 49420563.2 38730223.6 107637643.2 63203535.9 60521621.3 83920496.3 71303013.3 71670926.1 82810356.4 56309163.8 52815809.3 64482056 58807256.7 46386783.6 46087033.2 38063624.1 36537139.8 42490448 34880405.4 35558757.8 55144349.4 58161205.3 42094647.5 45249610.8 43736542.9 73790989.4 47558394.1 54431190.5 70044784.3 46576142.6 36028210.9 58633831 40200730.6 49737884.1 77226329.4 38894561.7 29108571.9 74591231.8 43456370.9 51084581.8 32495371.1 29834164 21946586.1 13320558.3 15899978.5 29954729.5 26684502.9 99517492.6 46258274.8 59413488.2 46595143.9 28629380.5 66632105.4 55346527.5 79997274.3 68472513.4 49873631.9 50110735.3 55247729.8 37854786 44458402.4 63220579.2 50789747.8 37201276.5 66285195.5 53718894.6 45873910.9 35128111.4 37585680.9 32667717.6 39228298 50804950.5 64158563.1 55559062.1 65708624.9 33226495.4 41843822.6 40856178.8 35181108.2 76477761.8 63867691.8 54342911.6 56522520 49498811.6 55430387 31045028.9 46365433.9 44426289.5 43602597.1 100456668.7 42432354.9 43118517.6 16499758 17591003.9 52683197.3 26162284 81907967.7 64785988.7 71983386.8 99880261.9 47178873.2 69813357.1 35527252.3 56550399.5 46256539 41833337.3 56176898.2 40099566.9 59381837.2 50882067 34238060.3 31885740.3 67820694.8 77221396.1 58430321 56638001.2 61229140.5 41293312.4 27306057.1 57664353 38706903.9 70507401.1 38369850.6 52273921.5 44999338.8 40189116.9 50006544.6 35956919.1 43815792.5 37212086 76478418.9 37470735.6 64259753.6 37554090.1 32331474.4 48739365.6 27348846.6 29950301.8 51594466.7 65180736.7 44680134.4 34383766.1 13291233.6 17632955.1 24677080.5 30044836.7 46510275.6 110829098.6 70340146.8 67982264.3 81231919.8 67164600.7 65494783.5 46306982.3 44445057.6 72788266.4 48429474.9 61225366.3 44845282.5 76166474.1 48498701.4 57804499 36751954.6 50105999.3 42218145.1 53092934.5 31262280.3 31226522.2 48408629.4 45543456.1 76988301 62169317.6 59057828.9 45391702.9 43295645 25877833 42488088.1 47291177.5 37999236.5 36478868.4 39734245.1 62002663.2 42822579.7 40887286.5 52879859.1 53740596.6 45304848.5 34023046.7 26306691.7 16492810 31604182.5 225.0346_63.3 C12283 Saccharin M+ACN+H Unique InChIKey=CVHZOJJKTDOEJC-UHFFFAOYSA-N 225.0346 63.3 4 225.0468_60.4 147060922.2 189020848.4 190680175.2 199396548.1 127094028.6 78985440.5 71666838.6 86464218.9 92553068.2 97440215.8 73894742 86104821.3 95710048 80557475.1 76073601.3 79667455.5 88241001.1 88736536.7 83958126.7 95014232.6 100156105 80221394.7 75169103.3 75852448.8 92040813.1 154903814.6 149260084.3 113539727.5 98952936.7 70420310.8 102339732 86298491.6 93931537.4 82436227.9 85179157.7 86466357.9 91047996.7 96782041.7 83799600.6 104454166.3 101850442.5 80699063.4 97268792.1 124621007.2 126116587.9 123944349.9 165237851.4 149671684.8 170730512.8 169238913.3 375888087.5 268952494 230649815.2 224027078 96332616.3 83223550.5 94858334.5 104978124.1 61664186.9 85091028.7 90092483.6 68108838.5 88326545.1 82328301.7 70214573.9 96150364.1 87377744.4 82266712.8 89164804.5 98536677 87608885.1 114168854.5 106732173.7 95101139 216965217.4 216540535 88430690.3 97724852.9 101589814.5 109340782.3 100531386.8 80976218.8 123331377.3 93583102.6 78730309 101587943.7 98628331.1 77578939.1 106794025.8 94840020.1 70992978 89606382.2 164696799.4 66139066.9 99568717.1 92273201.3 125980917.2 188920417 190292866.8 229909030.7 234240020.9 177807560.7 178941560.5 57101911.7 95099525.6 84573471.6 103328903.6 121888278.2 86655057.4 99021039.9 88911438.7 87582943.6 106127827 105462393.1 96570729.4 103055344.2 93441978.4 82943391.3 89234688.7 93343912.5 83000049.5 99346833.8 96103685.8 189421975.5 115647940.2 101217585.6 83533788.7 100298908.6 81926512.2 93183827.5 81692383.6 109407007.4 127705663.5 104340782.9 110807042.5 74104167.2 76974741.9 77376553 75706461.7 128905778.3 100484295.9 95099063.6 121786317.1 111195508.2 115675502.6 82662707.6 244931775.4 233209529.5 324279542.8 251449481.4 234879721.7 130965693 64433314.4 64298914.6 78509246.2 23376174.8 100114722.4 77686773.1 156230274.8 87599957.5 99436356.5 113024227.4 82752275.7 98651744.4 69910114.3 112640208.2 111336428.1 119665723 66601231.7 74821068.4 87821684.4 87880988.3 83867047.7 232529647.4 152284097.8 92958351.6 123480549.9 80821958.3 96344996.7 112599424 116023457.3 111070621.7 89793962.3 124336134.8 105917109.9 125392536.4 82604227.3 117261509.2 87647129.5 105064467.7 110687943.3 101242443 133177931.4 121999249.2 82223281.2 74508192.4 272405042.9 155952029.9 208158864 250332820.3 208576909.9 205813017.3 91720678.3 45847056.2 84140005.6 79346000.9 73810968.6 81648288.8 80325891.3 104678196.8 120281585.5 81038830.5 110505077 100275304.2 113221112.6 76201607.6 105253247.6 81116068 117956276.6 102017451.8 99296789.2 110980124.9 238643164 231818959.2 100592662.9 108714238.8 76398564.2 81320883.7 91458654.7 109274530.2 86898123.9 179505494.9 97298429 104292121.9 44341274.7 106779257.9 103700362.7 83918417.3 95085208.5 106689496.1 78584923.7 73634644.1 87949626.8 183671798.2 184383371.7 213712656.6 95528496.7 225.0468_60.4 C01044;C10952;C14426;C14585;C17092;C18441;C19136 N-Formyl-L-aspartate;Rimsulfuron;Acephate;OS-Dimethylacetylphosphoroamidothioate;4-Chlorochalcone;3-(4-Chlorophenyl)-1-phenyl-2-propen-1-one;Clionamide;Flazasulfuron;ANTU;alpha-Naphthylthiourea M+ACN+Na;M+H+NH4;M+ACN+H;M+H-H2O;M+H+NH4;M+ACN+2H;M+Na Multiple InChIKey=MQUUQXIFCBBFDP-YEQUQEJONA-N;NA;NA;NA;NA;NA;NA 225.0468 60.4 4;4;4;4;4;4;4 225.0982_32 0 1825102.9 0 0 0 0 0 1716186.8 0 1815929.6 1323985 0 0 0 0 0 0 0 0 0 0 8810686 0 0 0 0 0 0 9733596.3 4783506.7 0 2367917.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1786232.3 203963.2 0 0 0 0 0 0 264150.2 0 0 2339893.8 0 0 0 0 0 0 459454.4 0 2376725 0 0 0 0 0 0 0 0 0 0 0 0 3193768 0 0 0 0 0 0 0 0 0 0 5058907.2 0 6469137.5 0 0 1025280.4 831165.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239250.2 0 0 0 0 0 4868906.9 0 0 0 0 0 4302652.8 0 0 0 4632736 0 0 4682029.4 0 0 0 0 0 0 5151271.6 0 0 796645.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2081335.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1883110 0 5715057 0 0 0 0 0 0 0 0 7936847.6 0 0 0 481236.6 743912.3 64957624.6 1323932 0 1268287.9 0 1825677.7 1543728.6 2776302.2 0 0 0 0 0 0 0 0 0 0 0 0 2195876.1 0 829131.1 0 0 0 0 0 0 1827446.8 0 0 0 0 1711517.3 0 0 0 0 0 0 1153281.1 0 0 0 0 837628 0 225.0982_32 C00955;C09915;C10902;C11120;C16624 Indole-3-ethanol;Tryptophol;Boschniakine;(R)-67-Dihydro-7-methyl-5H-2-pyrindine-4-carbaldehyde;Methyl 5-hydroxy-2-benzimidazole carbamate;Rilmenidine;Oxaminozoline;Isoniazid pyruvate M+ACN+Na;M+ACN+Na;M+NH4;M+2Na-H;M+NH4 Multiple InChIKey=MBBOMCVGYCRMEA-UHFFFAOYSA-N;InChIKey=OPRAONAUWNNOOV-UHFFFAOYNA-N;NA;NA;InChIKey=ZGGPNDKKJIWQJU-IZZDOVSWSA-N 225.0982 32 4;4;4;4;4 225.1098_253.1 523959.9 717519.1 451461.3 771239.7 771964 1002785.6 582946.6 276374.4 834333.9 1353278.7 780224.8 1038213.4 1045435.8 756521.6 1139876.5 985185.2 503341.8 1274622.8 1275360 766759.3 732858.7 1611426.6 1147646.1 1001116.8 1190096.3 748102.7 872696 1291676.3 596011.7 326902.3 926870.7 503887.4 819702.8 817582 1232699.7 1074188.1 1150641.7 1467714.2 1118356.6 1000677.2 575785.2 745331.4 329054.2 708312.6 1187647.6 650794.2 1013152.7 488154.2 452344.5 942640.2 915899.5 627801.5 546264.5 742695.9 856909.5 1045267.1 944738.4 873976.8 646003.9 1067381.9 528330.5 1286648.5 431681.8 1073167.6 638807.8 914569.5 518729 853135.1 485462.8 559499.3 1551656.1 748648.3 971498.7 1382907.4 1019620.2 229272.9 615975.3 825259.3 1238777.1 1335912 495591 1140164.5 1007532.2 973885.5 1069813 451335.1 773732.3 1416261.3 924967.4 1298995.3 769492.4 713804.2 1596189.4 614492.8 1022460.1 1093990.1 758951.6 811678.4 650459.5 729226.9 601872.3 686530.2 420993.9 797568.7 918553.7 761286.1 688243.4 547096.9 594889.2 97650.3 1358963.7 811021.5 612858.3 1634899.4 906632.5 788553.2 1024390.9 379971.7 866838.4 1348061.7 1163868.3 991855.3 783407.2 765275.3 664193.1 1306640.1 922251.4 643602.2 987930.8 1087511.5 673571.3 1439824.9 1191932.6 935739.5 920099.6 1448260.2 1185684.9 853026.5 1372225.8 817674.9 753857.4 1196161.3 669983.1 836543.8 1284884.4 881299.5 651048 658901.6 826931.2 833752.9 499097.8 922717.4 375109.9 753387.3 841548.7 825977.9 925077.6 846292.1 1136359.9 706681 1340691.9 704673.7 818107.8 1932079.8 314945.2 1412621.2 929942.9 892826.7 565340.1 422523.9 1037568.2 643077.9 1498124.8 508029.2 765270.6 995254.7 1108036.4 967038.8 866840.3 469849.7 593571.7 608051.2 1016840.8 1308885.9 1256740.8 1010409.4 851528.6 611411.3 1372728.7 788730.8 980922.4 860766.8 661104.2 1257647.1 686513.7 746500.3 535316.2 669085.8 713882 1126457.1 1156631 595913.8 499604.7 504524.3 298818.1 606142.3 740326 1239494.3 588163 938629.6 1304395.5 897119.6 758171.5 927404.2 1093098.5 640694.4 982418.3 847954.6 532070.7 1179064.7 1066925.3 482198.1 979999.5 842361.9 1679755.4 1015020.9 639884.6 597067.8 1014523.1 1266727.8 791938.2 798837.6 988313.2 1010507 469508 1360654.2 1519255.2 1063590.2 1191024.7 371187.4 1123775.9 619396.2 759966 1138301.7 616763.4 989300.1 359217 225.1098_253.1 C00579;C08277;C10575;C14566;C17803 Dihydrolipoamide;Dihydrothioctamide;Sebacic acid;Decanedioic acid;Candicine;Ammonium (p-hydroxyphenethyl)trimethyl-;Diethyl adipate;Diethyl hexanedioate;Dimethyl suberate;Octanedioic acid dimethyl M+NH4;M+Na;M+2Na-H;M+Na;M+Na Multiple InChIKey=VLYUGYAKYZETRF-UHFFFAOYSA-N;InChIKey=CXMXRPHRNRROMY-UHFFFAOYSA-N;NA;NA;NA 225.1098 253.1 4;4;4;4;4 225.1322_69 7744776.3 4282299.9 4008935.9 3866070.4 7356534.4 6339281.5 12696358.1 6790035 6714911 6878747.9 7704818.8 6762560.3 6471514.5 5961305.7 8755324 5846405.5 7122401.5 7269592.4 8475035.7 8536678.4 7499443.8 7684130.9 13657038.1 7246067.2 7683594 3947477 3586961.5 7301478.2 8282594.4 6109149.4 6806756.3 6022303 7031048.3 5758567.6 5794352.9 7852929.9 5525819.3 7953520.5 6959553 6591856.6 5149301.9 6145086.6 7491591.8 7579786.1 8140274.9 8358479.2 8186191.4 6368968.4 3571717.5 3372072.1 4575922.1 5240995.4 4609070.6 4019186.9 6262798.2 6221106.3 5992679.6 6237130.8 8063118.1 6707802.6 7153209.6 6257641.1 7414285.5 6946958.2 8243827.9 9578623.6 7433733.1 8722201.7 9801137.9 10108412 6043485.8 7498602.2 4779949.6 11257873.8 3829772.2 3946866.6 6918869.6 5876733.8 7510004.9 6397970.6 7456674.3 6827676.2 11401385.9 6739010.6 6915689.1 6553993.1 6791540.9 9199844.9 6486984.6 6716110.9 7837821.6 6631760.9 6842188.4 13054598.9 7047713.9 7299929.3 7993356.9 3919111.3 3369010.3 4624023.8 3743394.4 3064486.3 2464786.7 6370109.5 8716685.4 7756206.5 7978492.3 4917917.8 7185075.3 8874703.5 8074901.9 8887380 8820465.7 6692264.9 8147333.4 6619164.2 5864112.6 7316926.7 5187066.4 7560608.1 4677062.4 8738393.6 6100491.2 2824250.2 6444589.7 6063324.2 8175131.6 6854352.8 6464288.5 7223769.5 6429436.5 9367075.3 8566128.2 9046526.9 6742436.9 11425557 7706009.6 0 9001304.8 8821674.6 7947989.9 7148295.9 7187949 6730897.3 8079302.1 10357565.1 5205173.4 3950744.7 6874339.3 4393936 4943839.8 1089938.4 6307022.5 4593812.6 5573741.3 4016034.4 5924062.6 7777801.9 6276503.2 8080940.9 6489041.5 7307599.4 6134281.3 6588403.9 6625664.8 9306775.7 6758134 7846528.5 9795547.1 8542569.1 8004247.5 6437790.4 7040529.4 4594879.9 1907463.7 7298041.4 8088555.5 10465332.1 7429885.5 9498300.8 9258934 7949964.1 7647260.1 7009449.1 9725760.4 7351614.8 6594757.3 6004230.2 9107989.1 5920778.6 6502380.7 7858622.1 7936384.5 10800878.8 6641811.6 7697894.5 5049052.7 4361225 5121526.8 4684316.8 3484600.6 3190908.8 6835286.1 6753390 8872175.5 7378851.2 9079910.5 9367216.6 7935332.2 6515388.7 9930757 9116703.4 7275640.7 8637653.9 9271026.2 8786644.6 7331430.1 11304702.3 7109919.9 8732855.3 8656325.1 10481948 4406181.4 4260851.5 7845496.4 6189507.4 7235102.3 9289100.1 8183845.1 7479498.4 10128810.5 6235792.4 6316091.7 7629266.4 7452496 5991428.7 6542763.6 6348369.3 6079639 7433146.1 6811302 6061813 6725804.9 3497267.3 2883395.7 3872663.1 5080597.4 225.1322_69 C09040;C11675;C16566;C16971;C17872 Aspidofractine;16-Methoxytabersonine;Glutathionylaminopropylcadaverine;Hirsuteine;Corynantheine M+2ACN+2H;M+2ACN+2H;M+2H;M+2ACN+2H;M+2ACN+2H Multiple NA;NA;NA;NA;NA 225.1322 69 4;4;4;4;4 225.1486_17.7 770869.1 1034375.2 480533.3 508566.9 459963.2 1063183 1108252.9 1034411 1069089 599754.9 4307489.7 946825.9 599176.2 500404.1 550187.4 530572.3 732792 569426.9 1906870.4 459626.8 484267.6 1018625.4 812936.1 1619192.8 947675.4 478840.1 470922.8 2767527.6 442198.1 3726886.2 625266.1 1962456.8 642980.2 508182.5 604945.3 716702.7 1302807.6 734580.6 1021399.6 568092.6 2999103.4 1001775.7 831002.7 1225144.3 684687.8 1153467.8 573784.2 649694.2 482633 511020.4 679260.1 600267.4 464559.1 250838.5 2824459.9 785407.6 330206.9 427047 486031 1473965.4 330782.5 1735301.9 435797.7 1934802.9 464756.4 503687.3 190828.5 616339 384950.3 584598.2 1177071.1 551090.9 1763188 595809 339870.7 364817.7 384163.4 667654.9 599801.2 524203.1 454495.8 1948349.9 388503 469523.2 3457630.7 1202605.9 1513253.7 1366729.6 1177430.3 2576793.4 662942.1 1627050.1 502528.9 1012089.3 660016.2 1691073.6 2073547.7 402743.1 380351.8 1850615.9 725128.1 417349.7 416996.2 1624104.2 1003739.2 529257.4 364897.1 686513.4 557568.2 381319.7 844142.8 1963507.8 1216798.6 3591951.7 2509725.3 388756.7 2110721.8 527061.2 1464289.7 1219330.1 815708.9 3631949.2 573761.6 381513.6 331713.5 2217933.7 384678.6 481257.8 866305.4 351496 586075.2 560345.3 1335526.1 1465864.8 541663.8 1264759.8 406207.4 440347.7 2013334.3 2562415.7 498666.6 499319.5 1541089.4 610040.4 554628.8 939156.1 416335.9 400275.9 633036.6 717131 261049.8 231667.9 1270502.5 768545.9 247940.7 2439883 548698.5 1472380.9 600710.2 414516.4 600102.3 605857.4 1359691.4 992623.1 1878345.5 220394.2 251901.3 2182461.3 1845691.4 1546441.4 258704 1004194 633163.1 287804 304841.8 3433111.4 650665.8 341961.8 1350256.4 543240.7 2380045.2 583801.5 559747.2 706335 2055740.2 931106.5 160019.6 3233356.6 370847.6 1178599 1541346.7 1602879.1 929418.7 990387 1615721.8 452403 290187.4 231797.8 891194.2 2350936.6 371633 262575 447099.8 368351.7 400666.7 866877.5 2274262.1 346785.8 879135.4 617683.9 911719.7 693517.8 2374758.1 1082470.6 1092700.1 729937.5 485928.2 470499.6 1082884.7 587394.3 326496.2 1664727.5 561168.7 195073.6 2489102.4 1154986.5 3521346.8 2480189.9 500384.3 1196759.9 347039.5 1958757.6 227187.7 514532.8 362471.1 346737.9 2368253.4 879144.5 1323057.5 441651.9 1782670.9 584333.4 234333.1 401961.6 412626 880946.6 1631628.8 225.1486_17.7 C01760;C04166;C11512;C16318 (6S9R)-Vomifoliol;(6S9R)-6-Hydroxy-3-oxo-alpha-ionol;(-)-6-Hydroxy-3-oxo-alpha-ionol;Vomifoliol;Methyl jasmonate;(-)-Methyl jasmonate;()-7-Isomethyljasmonate M+H;M+H;M+H;M+H Multiple NA;NA;InChIKey=GEWDNTWNSAZUDX-LEPXEHPDNA-N;NA 225.1486 17.7 3;3;3;3 225.185_24.1 2583188.2 961161.3 295339.4 355035.1 6536943.4 22606433.4 6149519.7 4363373.3 11900128.1 17837666.6 7184258 10865952.5 3040008.3 4826349.6 7726571.9 4049224 3535395.4 11476205.4 10958872.9 5257273.6 9380517.6 11845206.8 5391702.3 4048924.2 6101876 338446.8 307013.7 8347343 12445539.7 9149414.7 3556659.1 7262130.5 11397954.6 5736418.3 5690732 5436058 6054277.3 5049420.1 12487438.8 4579950.7 5699942.6 16883965.3 16129445.8 4421090.5 12767874.7 22211489.6 4560562.4 12991539.6 327955.8 314345.2 1984313.3 428411.1 698856 53044 8247688 10367287.9 5310710.3 5805591.4 8761274.7 14474051.9 8095708.1 11603463.8 4992681.1 4545651.1 3377564.7 14956293 8536253.1 7064153.3 19215942.2 7198190.7 10807646.2 7179384.1 6984759 5229757.6 92809.7 152898.1 2799449.9 7310234.6 17061286.9 10323636.1 6757093.8 7355678.1 5845822.2 3930914.2 6949607.4 6078460.8 11217649.1 2821970 14473632.7 4087579.5 3759156.2 7552463.8 4311525.2 2624923 6128766.7 15868596.9 23201245.1 118425.1 110124.7 139822.8 0 0 0 7799617.5 18342561 9608462.4 7003874.3 2183133.6 19258831.6 8276032.5 5872853.4 9561815.8 12238832.5 4359663.3 9130676.2 2195756 9023366.2 8286250.6 5792427.7 18794143.4 3901998.3 11713685.7 10621408.9 0 12801735.1 8179134.5 4047112 5692705.4 5318430.2 5323159.8 3960544.6 12766492.5 8094009.6 13778311.3 6765594.6 5171090.9 5031646.8 0 16613165.6 11385057.2 8992068.1 8074339.4 4366150.2 2773689.2 12514060 7393980.4 0 0 1193506.1 1497209.9 1705744.6 1374410.9 15114351.7 3004151.7 3900104 4967168.1 6823878 9000219.8 8105085.9 8518376.5 11629268.7 5470784.3 5573394.9 9708037.9 4469641.8 8814042.7 5757723.6 6325468.2 22231388.4 6153932.6 7684714.2 5504183.6 8990796.2 1589303.3 1373796.8 6076437 9173192.5 5343300.1 8457043.6 6681777.4 30416330.6 6033934.1 5356212.6 9282616.6 5036118.4 7509083.1 5306372.2 8701667.1 2871247.1 9275645.9 5773509.2 5497503.6 22661605.1 5453800.6 7576886.8 5270842.6 1424823.9 1374933.5 1907964.2 820002.7 0 0 6633691.7 20348661.7 12279767 6966386.7 10513729.3 5431382.7 4596974.9 7097401.8 7152099.6 8696324.8 14225740.2 6719586 10623774.1 4029938.3 13929009.6 4402313.9 6911328.5 16156267.4 9148081.9 10804896.8 0 0 22047346.4 7482847.2 4349418.1 5622042.1 4052794.3 13215567 7061968.5 19012942.1 4055833.2 5216735.7 2844064.2 7604288.9 7841794 6999321.3 10916467.2 8771896.3 5656632.8 10619592.8 4840672.6 0 0 631509.5 3488520.6 225.185_24.1 - - - - - 225.185 24.1 4 225.1962_110.3 1317820.5 702024.8 2239818.4 1136207.2 1067801.5 823622.4 1056870.5 983321.5 806681.6 1323507 912081.2 333424.3 1401940.3 990460 1201275.4 919642.1 650376.4 911405.2 1348056.6 1847766.3 1233360.4 820716.9 597425 1323717.4 950772.6 1363663.9 1581516.8 687305.2 878197.8 1290814.1 1053407.3 1281135.9 1516950.9 1379762.1 735335.7 528558.6 1334509.7 1338578.9 1191641.8 1810958.4 1901960.2 1026374.5 1023735.4 2059187.6 628452.3 885616 1437051.7 1128633.9 1160401.6 1456016.6 921496.7 0 1194900.8 966763.3 811941.8 1309978.2 933128 1238310.9 1117651.7 381546.5 1126269.5 773469.3 706867.8 1273281.5 424894.9 711561.1 1058120 1008233.6 914244.2 1523728.1 684265.2 1324848.7 1151558.4 1114309.2 1629362 1636473.8 1799420.6 1829622 1515380.3 661359.3 1333133.2 1340551.3 999238.5 1554248.9 1021911.8 1431893.5 955431.4 1483379.3 1566576.6 1170828.4 1375930.3 850797.6 1264942.9 1139252 1457527.7 1318112.8 1496510.3 1969676.7 1143282 1495202.9 2259708.6 1440364.3 1602549.7 1715844.1 1928467.6 1438502.5 1375585.1 2702090.7 1302281.9 1045398.5 1431238.4 871419.8 847174.6 998909.8 717716.2 685194.2 874960.2 1410713 1196486 924983 777294.2 979582.9 1446305.3 1413993.6 1001255.6 1061150.8 649877.4 1186027.1 887704.1 1033736.8 1090891.9 1393537.3 1046915.1 983137.5 1189879.2 1289507 1269885.2 555975.7 714069.4 698186.4 815567.8 1149102.6 997885.7 1012858.4 711465.9 1097976.5 1120044.3 1554497.5 934160.7 913629 969351.5 226754.6 1639933.1 1163524.3 812389.9 697333 1735515 1182339.1 1495876.3 1041306.1 1186367.8 1063218 1476112.6 1125580 1389420.4 144341.3 495535.2 1161385.2 843451.6 932579.9 1248202.1 959535.8 1480512.8 993457 977250.4 1518167.2 1324417 1498269.7 1379461 792997.3 1382410.9 1879727.8 1473765.7 1769327.1 1684283.5 1278541.4 1750024.5 1545366.8 1579948.5 907036.3 1743195 977188.2 985927.2 1194738.5 1272338.1 740925.3 1471529.7 637117.7 1378750.5 729300.9 753221.7 468428.4 1251234.7 1340995.8 1129920.3 1185623.2 842067.6 696705.7 1262509.8 1437142.7 1455484.8 1011126.6 861341.2 1383414.9 1187292.1 936145.9 1676453.2 622529.4 1239142.3 1156261 1812068.8 1862161.8 1358298.1 511915 1698627.7 1046544.1 1695188.4 899213 1959547 1230588.3 1427692.9 1304726.2 1216162 1854230.2 322492.4 1477920.2 1364126.3 1216052.4 1836454.4 1268465.3 1315168.3 794817.5 1809397.6 608630.9 1040236.4 840350.1 1227523.8 225.1962_110.3 C06183;C06521;C11358 L-()-Anaferine;Anapheline;Cuscohygrine;Cuskhygrine;D-(-)-Anaferine;(-)-Anaferine M+H;M+H;M+H Multiple NA;InChIKey=ZEBIACKKLGVLFZ-UHFFFAOYNA-N;NA 225.1962 110.3 3;3;3 225.5018_47.8 1815718.2 2121029.7 3237473.7 733826.2 4317052.9 5863528.8 3407630.6 2866196.2 2180556.7 1835675.9 8808889.7 5085156.5 1540878 5500455 7286214.3 4727719.2 7446710.3 8335948 7700033 1651282.5 584241.5 6620706.6 1184212 0 2253770.5 1868629.1 686264.8 1081735.7 4262405 4498541.4 906877.7 2361765.3 871600.7 2998298.3 4493831.1 1532947 2894812 5754885 2395385.2 8518289.4 3797010 2470734.8 2710761 2840283.2 0 2123117.3 0 0 258428.3 711761 1066456.3 2802111.1 1237760.5 1117430.1 0 2501626.9 3471184 6619035.8 781532.7 2508408.8 0 0 1056745.4 7720867.8 6693302.8 5290095.5 1168571.5 1483771.5 6028602.7 5711865.4 5659146.9 825365 6234586.5 8193182.8 954322.6 917952.5 1873514.3 4615039.2 369435.9 2576670.3 1266313.2 1594500.7 3337464.2 3733250.1 6204972.2 935021.3 0 4675111 4986026.6 1473887.6 726753.7 1082770.9 3808645.5 7133386.7 6315843.1 1142845 7251233.3 1917885.3 1061954.5 1904207.4 2011603.1 1482373.2 1094926.5 3184364.1 6665186.1 4109648.1 1576403.7 7098981.6 1094706.7 2705854.6 4221162 8184714.4 7137487.9 2422051 1163516.9 1766693.8 0 2899159.2 10967521.9 503593.2 1064342.8 1334189.2 2861708.3 2603054.9 4706445.2 1839373.7 0 6319423.3 4140731.4 2511382.1 4187062.8 1712437.6 1479797.6 4953412.2 1037770.6 1654601 4053853.1 0 1454541.1 0 1343489.3 6318936.4 1087187.3 2371495.2 1082072.6 7087823.4 1365606.2 1173993.5 3221585.5 3765140.6 1838370.5 897867.8 1712737.2 1374652.6 1773288.7 2450334.7 1345088.6 1543833 3798598.2 3146630.6 3064605.5 3750030.1 5339167.2 1534392.2 2892078.6 1598100 1518722.5 7645674.8 1544668.5 1451472.1 3690279.6 8214621.2 1269248.8 2255295.8 1258888.4 0 1029599.9 931839.6 1635403 1554349.9 1786084.2 1527435.4 2396879.8 2467276.7 8646520.3 1427939.1 8994470.6 5415911.8 1021956.9 7538719.8 4645435 6781604.6 3699481.3 7347238.9 6275325.1 1747852.8 1262650.7 1550572.6 2872451.5 3374284.4 3229089.3 1329844.2 5110455.6 2286922.3 1629020.8 4927703.1 4346391.3 4720988.6 6034268.6 1080466.9 2855006.5 1156220.5 2464849.9 1000729.8 1892969.9 7650107.4 5989344.3 6838869.8 4607859.3 1582846.2 3330147.4 1579512.9 1221323.1 1394683.5 1021509.5 4904431 7625051 5211273.8 712198.6 1274660.2 11067005.9 1709886.7 988989.3 4583870.8 0 0 2725928.8 1208341.8 1422388.8 2041886.5 1871458.2 3555443.7 2161558.4 2434403.2 996606.2 3053504.9 1475145.2 225.5018_47.8 - - - - - 225.5018 47.8 4 225.5582_105 15923836.6 1861107.5 1478502.2 0 2422892.2 1228449.6 1336431.3 2294073.5 2016889.6 1657522.4 1341284.8 1416671.4 1391024.6 1881295 1458706.8 1180734.7 1233135.3 0 0 2167946.6 0 1263628.6 966284.3 2142054.5 1053504.6 0 0 2053612.1 2133316.3 0 1711202.9 0 0 0 2019638.7 0 998741.7 0 0 1165197.4 993805.4 1733693.6 0 3095986.2 2123064.3 907381.4 1696364.8 900953.2 0 0 0 2496234.2 0 0 1613244.3 1266765.1 0 276601.7 0 1839572.8 2677217.6 1371880 204095.9 323980.1 3038529.5 1828041.9 6244505.2 5112460.4 6701592.1 3520463.6 2818798.8 597282.6 0 2911671 0 0 4559908.5 348494.5 90941.6 669320.9 4173183.7 5047062.5 6979701.5 0 0 0 481959.2 0 0 0 0 0 1425318.1 0 0 0 823720.9 0 0 0 0 0 0 691211.4 1301002.9 2792518.6 2088802 0 0 1455249.1 4885831.1 1249641.8 1609495 0 2271742.4 0 2310191.3 0 0 723707.7 0 836361 0 0 0 3426504.9 3261224.1 3619157.8 0 0 0 0 0 920589.3 0 0 0 0 0 1301011.8 0 0 1038443.6 0 0 1053849.5 840790.9 0 0 0 0 0 711862.9 0 3940615 0 2033641.2 1495079.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 850390.6 0 1640495.5 0 0 0 0 0 0 0 2710822.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2676391.2 0 860955.2 0 0 3324704 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2122969.8 0 0 0 0 0 0 0 0 0 0 0 0 0 225.5582_105 C10983;C18299 Cyhalothrin;4-Aminoanhydrochlortetracycline;4-Aminoanhydro-7-chlorotetracycline M+2H;M+H+NH4 Multiple NA;NA 225.5582 105 4;4 225.874_48.6 6045646.3 3758187.9 4858831 4181516.9 2708215 3706265.2 2276483.2 2699889 4311138 3732100.9 3489155 3170057.2 2390667 4169754.9 3709061.6 2612623.5 3922477.4 2839343.6 3841839.5 3248896.9 4140606 3940236.6 3679679 3596443.5 3396754.8 4368659.7 4339615.9 2637452.5 3530166.1 3495700.5 3164980.3 5284617.5 3868143.8 4043623.2 0 5864318 3227618.2 6067342 2105892.1 8550562.9 2222246.4 2808711.3 2488056.2 2533995.3 3639633.5 3657982.5 3063205.5 3159264.3 5718706.2 5824366.6 27622282.1 1641427.9 0 0 6654185.3 430449.8 5122792.2 5862654.1 507982.9 7669996.1 12122979.3 9780348.9 4571531.4 5767964.4 9705481.9 0 6993252.1 6122774.2 7785029.2 1012929.8 4000505.7 2069053.1 2667632.1 2765078.8 2033590.4 0 3836512.8 12851959.9 2771860.8 3902643.6 1196789.6 832226.3 0 1420104 6328366.3 7075560.5 2262288 13773556.2 4010794.2 1481371.4 0 2032225.3 523812.5 241331.8 4425011.1 1294547.4 3792436 1160424.8 758852.5 0 8288159.4 13040487.5 3662644.5 3399902.6 0 1936837.3 0 1435864.8 3450523 0 0 5424470.1 4792494.8 15885905.4 0 1148701 881329.5 4407785.9 822632.9 2684227.2 10524596.2 4387059.9 0 8668863.5 0 6687891.8 0 1186292.4 3016695.9 7142904.2 1434994.1 4897661.2 7242257.3 0 2916960.2 2472400.6 5818154.2 0 2002553.4 1692053.5 0 0 8076915.5 3818796.1 1542107.9 5707845.6 0 0 0 0 3027812.6 4280707.2 10526020.7 3660407.3 0 5046647.5 965798.1 0 1615539.4 9372304.7 7638136.2 0 1086096.7 2913335.4 0 0 2922803.3 3083056.1 1244382 0 3919446.9 3299143.8 6397628.4 7818385.9 1769271 0 1016033.1 0 0 0 0 0 1184158.5 5811930.3 4152424.1 4090023.9 0 3615424.4 4463367 0 0 4646808.3 3864357.3 0 0 20255320.5 2595607 0 0 0 8250255.2 4570415.8 0 0 1184097.4 0 0 0 4398241.1 5202854.9 3375086.1 0 0 8657577.5 0 0 0 1995406.9 1119359.6 0 0 14508985.4 1503951.1 1653656.3 0 0 0 0 3373204.9 0 1523650.7 14562852.5 2050792.7 3560250.6 0 4505535.2 4321082.4 11546030.3 4434501.5 0 3048233.9 0 2937022.9 1891402.3 2110363.1 0 1730601.9 225.874_48.6 - - - - - 225.874 48.6 4 225.9539_118.3 1710594.5 6671348.1 0 0 2902874.9 3212848.7 4159619.5 5603928.9 2646016.1 2221757.5 3712631.6 1050224 2313483.5 3258546.2 2127792.3 2587645.7 2083248.6 3934931.5 2086244.5 1921990.8 2188768.1 3554038 3028451.7 1973105 2506130.8 0 5264921.6 7806132 3191016.6 3792411.8 2000615.7 3814003.3 2494802.8 3562008.6 3752984.1 3091050.5 2296099.2 2854100 2092372.9 2938220.2 1964682.5 2319690.7 2082543.8 1620583.5 0 2109467.7 1676680.5 4997597.5 2016451.6 3373551.7 0 0 0 0 0 3303913.5 0 1342946.5 3088577.5 2883548.5 2953898.7 2450058.8 2537898.8 3273894.6 2854092.6 4137923.9 2590693 2949647.6 4683891.6 0 3436619.5 1777522.7 3629979.6 2901597 0 0 2052159.3 2365212.1 2420004.1 2802501.4 2426576.1 706820 0 2452990.5 1738747.8 1420265.7 3334018.8 3070505.2 3321296.7 2600903.9 2660167.5 3431029.9 5064958.9 3408083.2 2410168.9 2034629 2417957.2 8767442.3 0 0 0 0 5323133 3300490.2 3302675.9 1349598.9 3483414.5 0 3306367 0 1551370.9 0 0 3795908.3 2949614.8 4895296.1 1927992.4 3062075.2 2925052.9 3176784.7 0 5233964 3159854.3 4585626.8 3951133.9 2109995.9 2112099.3 2051898.3 2395021.7 2063598.6 2680719.2 3005657.7 2507886.9 3607543.8 2429232.5 2303546.9 4065002.9 0 2138476.3 3827331.2 1851522.2 2683304.6 1859531 1208415.4 4593011.9 3349550.4 0 0 0 3525690.2 0 0 2668778.5 2197520.5 0 2860180.8 2866875.6 2873434.7 2752255.2 2890747.8 2753793.7 4245077 3210707.3 2445471.1 2900311.3 2491229.7 3305581.7 0 2329401.4 2454159.1 4255543.7 2726364.9 1572075 3554496.3 0 2280403.6 2882902.3 0 2347437.3 1802182.4 3065221.4 2469387.3 5430252.8 6597853.1 1549670 1976637.5 1932818.5 3537511.1 0 2108252.2 2543848.6 0 0 0 2134491.7 2747221.5 3421558.7 3056982.8 9390833.6 0 0 0 0 3192213.5 0 1850367.6 2907073.3 2274454.1 1157093.4 3263812.4 0 1895257.6 2411001.9 1907463 2166047.3 2734017.5 0 0 3892501.3 0 0 2397930.3 0 0 2132114.8 1389564.1 3668397.2 860309.7 2788667.7 3160736.4 2580021.6 0 0 2584406.7 0 2271301.8 0 1684035.9 3624965.3 2926739.2 6294490.7 3080231.1 4729503.2 0 6207638.5 0 5320303.3 225.9539_118.3 C01060 35-Diiodo-L-tyrosine;35-Diiodotyrosine;L-Diiodotyrosine M+H+NH4 Unique InChIKey=NYPYHUZRZVSYKL-ZETCQYMHSA-N 225.9539 118.3 4 225.9701_51.8 1895425.8 2243079.1 2877894.9 2993068.3 2289763 3184445.1 3091069.4 2922461.7 3544709 2880003.7 1275921.4 1937118.9 1891086.5 3121132.3 2644953.1 2516158.8 3107067.3 3387032 2265719 2998592.7 2540732.1 3141969.9 2351020.9 2189618.7 3003837.4 2885627.9 2895282.8 2330189.7 3755896.5 7473323.8 3061401.9 3108150.8 1778522.9 1517047.5 2865632.2 1702253.2 2368390.5 3041890 3645353.9 2210236.5 1871709.8 1940306.2 2826800.3 2224764 2126311.6 2880126.8 2533787.1 2638311.6 2590789.8 2601790.7 2714355.3 3794291.4 2705984.6 2639156.2 1793435.6 2333475.3 2844993.2 3219939.4 2110611.7 3304422.6 3725554.5 6637097.5 2269570.3 1673136.4 3787378.1 2464525.5 3446642.3 2246592.8 2417536.8 3256294.6 5051462.8 2695740.9 2913857.3 2852656.7 3573498.9 3555164.9 1661575.3 3582889.1 2729965.7 2432043.3 2201311.2 2368810.1 2464298.3 1723319.3 2891440 2557622.6 3119187 2062301.1 3148568.4 1925800.4 2586827 1864774.7 2544194.5 2002632.2 2136365.1 2049056.4 2407990.7 2414315.5 2455508.3 2784904.9 2848639.9 3204363.7 3040001.5 2355117.7 2448965.1 1788637.8 2638961.2 2282087.1 2695584.5 3781905 3221739.4 2842545.9 3710693.1 2872420.4 1960187 1777435.2 1958110.1 2183454.4 1976704.3 2372109.3 2522310.1 3767762.3 2426938.2 3076321.2 2039907.1 2398700.5 1781115.7 2245748.8 1081894 2924133 2138928.2 2122997.5 2739647.2 3139705.4 2042837.1 2339174.6 2290328.9 0 2572450.8 1995011.2 2338195.7 1740006.8 2900002.4 1662616.6 2442592.3 3676137.5 5103918.1 5142534 5214571.2 2786766.9 5168113 1168177 3325602.4 1272956.1 5416799.2 1921022.2 2325102.3 2022273.2 1975582.9 2496294.6 2550371 3448122.2 1730114.9 3051423.2 2907528.7 2420022.6 2430964.4 1935229.5 3191473.4 2157070.5 2257146.4 2497593.5 2547673.1 4382677.2 1553930 2437869 1791892.1 2796610.1 2432381.4 3227289.7 4061360.6 1801536.6 2322860.3 3004041.2 3478219.7 2923755.5 2241770 2586290.8 1886748.3 2431842.2 2395262.5 2515148.2 2680233.6 4054669 2477308.3 2049120.8 3801618 3590336.2 2859871 3035807 3130597.2 2834530.7 3600077.3 2924376.5 3185546.3 3259216.2 3675337.9 3454406.5 2848617.4 1170600.6 2413288.4 2354518.5 4556014.2 3804351.8 3182554.7 2625539.6 3385876.9 2289246.8 1536167.4 3388623.7 2777241.8 4373229 3548058.6 3325720.5 3142828.7 3645064.3 1865103.4 2523634.1 2112743.6 2911845 2579602.5 3315899.1 1022125.3 1530811.5 0 2016395.5 2172202.5 2025067.8 881673.4 2595451.8 2334575.7 3389037.3 1899308.8 2066975.3 2004784 2466785 1605908.2 225.9701_51.8 C06550 Arsonoacetate M+ACN+H Unique NA 225.9701 51.8 4 225.9868_18.8 909119 171105.5 165740.2 150269.4 165484.6 167269.9 198326.4 206255.3 236472.8 184645.5 185379.7 197107 189505.5 178455.1 189769.3 195503.6 266077.4 275838 190437 174299.9 180032.8 189251.9 170469.2 154141.7 195893.4 141233.2 123506.1 128639.9 1315490.6 169734.3 147807 145902.8 148209.8 163571.6 171734.3 175308.5 183061.8 158096.9 179948.5 181863.5 201535.9 171710.9 172112.5 172777.5 174694.5 170390.4 156842.3 187467 151473 131440.6 106357.1 163512.5 1498121.2 161023.1 143202.6 168505.1 164409.5 182411.9 167741.9 187031.2 181753.1 178224.8 181913.8 189598 196217.2 185080.2 187019.1 155752 635063.8 201140 195058.7 186993.7 178761.3 184111.3 139639 151356.8 165374.1 169145.2 184661.3 177695.6 173993.9 177454.1 169616.3 193408.9 177658.6 186171 196199.9 189841.4 177977.7 181830.3 185842.8 188388.2 189142.6 183551 177462.4 184637.4 175174.2 171917.4 149809.9 124456.1 0 31772.1 80620.1 160874.1 141863.2 120325.4 135332.1 153116.7 171697.1 199711 232643.6 287429 223218.9 209578.3 162671.4 146223.7 297789.2 192796.2 239752.3 226084.2 191860.7 221792.4 215474.5 218966.7 274979.9 230085.3 300643.9 265787.1 46004.8 218698.5 265391.3 223620.4 116373.6 278652.2 177095.6 210197.9 248407.2 494183 297511.3 84277.9 268434.3 168589.4 241464.9 271124.3 237956.6 365591.6 164220 137871.8 112589.9 81154.4 0 182048.3 197347.1 141297.7 220112.4 133247.2 174386 272758.8 285911 232738.5 232749.5 243399.1 211710.6 193178.9 194720.4 99747.8 197490.6 215536.7 259361.1 178276.5 296064 217385.4 218489 215928.5 122881.8 169999.8 189421.8 275802.2 249946.7 179387.5 238451.9 314765.8 213566.6 219011.5 262708.9 244254.5 287308.1 214775.2 206671.4 228509.5 254499.4 157910.8 239724.8 226014.3 187828.8 235098.5 72364.5 241791.4 133511.2 163601.2 13156.7 70813.2 116855.7 193685.2 342310.2 184095.1 212755.8 191343.5 263115.5 236380.9 189252.1 231674.9 327908.2 259423.7 269938.5 246985.3 316819.1 208445.1 252821.5 316111.6 290199.6 229923.9 164694.9 156591 191204.8 81993.6 55396 220830.5 163256.1 202753.1 128002.3 112042 238534.5 218252.4 336415.6 165457.1 313656.8 137638.1 170487.3 251649.3 266315.2 97953.1 189799.8 136536.2 158906.1 268980 171381.9 225.9868_18.8 C14301 Dicofol;Kelthane M+2ACN+2H Multiple NA 225.9868 18.8 4 225.9868_190.8 1589389.4 1733180.2 784835.1 1777107.4 941979.5 1485198 1566074.9 1863859.2 2013237.1 1714030.7 955781.5 1707113.2 1467396 1763938.5 1629219.5 2070473.7 1199969.7 1674452.4 1762665.1 1453420.6 1576632.4 1021869.9 1560688 1576001.9 1490278.7 1614846 1239114.3 878681.1 699152.3 1156378.5 1427213.3 1320446 1540163.5 1115989.7 621373.6 710052.4 962931.4 1380002.4 1211503.7 1269336.2 1779621.6 847974.6 1000916.9 1395608.1 1261377.4 1307938.2 1085756.5 1416246.1 890023 707879.4 772431 1364401.6 1200190.6 899586.7 1427254.6 1303350.5 657126.7 1594694.6 837757.7 1648449.6 1151279.8 1567797.1 1030018.5 1676681.9 1756191.6 1285395.5 1617705.1 1887031.2 1786350.7 1492305.6 1529304.8 1051378.5 983204.4 1223693.7 1893554.5 712576 981222.9 721650.9 1487999.6 1147933.7 732410.9 1120500.7 865137 1251413.8 1486375.6 1847764.9 1982751.8 1403894.9 967894.5 1692358.4 1563026 1242532.6 1552539.4 1293363.3 1127366.7 1118416.6 639458.3 1476881.6 1606188.6 814270.2 838295.8 1151633.6 875091.7 993811.1 1375845.7 1096787.7 757734.7 1242518 1566607.3 854401.7 1030792.2 1039012.6 1065408.8 1505469.9 973868.1 1496926.6 1597532.7 1608190.5 1646414.8 1514782.7 1168929.6 1347230.9 1672253.2 1000464 897150.9 1450966.6 1653507.9 1146116.5 1116211.8 1327451.9 1516758.2 927441.9 829260 1619600.7 1490456.1 1700192.6 1534463.3 3029348 1533945.6 1335020.5 1233681.6 1330871.6 1363980 1148557.8 1421689.8 1473578.2 1005482.8 1061466.5 667191.7 1060489.8 877188.6 1325912.2 1247203.7 1903030.3 1208104.3 1248641.8 1409261 1542825.7 817057 843732.6 1447180.8 1986890.3 1809948.9 1013543.4 0 1850962.7 1047822.6 1726305.9 1050235.7 1476865.4 1453077.2 1546366.1 1307874.5 1127055.5 792822.3 1315836.7 25484 1804973.7 1536540.6 1435409.5 1174788.8 1064605.6 888511.9 1386505.3 1719504 1304888.2 1464549.5 1147742.5 1470741.3 1521798 1436686.5 1106002.9 878553.8 604933 1555462.6 1251621.9 1018469.9 1402061.2 1603343 1813537.6 946939.4 1159251.4 718754.4 1729245.5 1924694.8 1846032.1 1025088.2 1503685.9 1187652.1 930054.9 1361318.5 1075711.2 1543145.2 1381445.1 1628220 1270930.2 1768225.6 1222384.7 1274047.7 1272046.8 1366451.1 915085 696970.5 922835.2 875339.9 863028 1213859.8 1365940.2 1197618.6 1406431.9 1100207.3 1576571.3 958225.3 720154.9 1531967.2 2280908.4 856007.9 1290311.2 1191856.4 1467719.4 1332738.8 1047210.6 658194.3 1134759.8 1461286.4 1404099.8 1558045.6 225.9868_190.8 C14301 Dicofol;Kelthane M+2ACN+2H Multiple NA 225.9868 190.8 4 225.9869_282 4964062.6 2717460.9 1811956.2 1955266.6 2484077.5 4150335.9 3960659.2 3035613.6 3995955 4009312.1 4743599.8 4137289.9 4183687.1 3788696.3 4196490.6 3435030.7 4369020.5 4022135.7 4202493.3 3689945.3 3660114.6 3401452.7 3847397.8 3657743.6 3715816.4 2504403.4 2024328.1 1242537.3 3006221.1 2939106.3 3392637.4 2841712.9 2333625.8 3182493.6 3100999.5 2867502.1 3227975 2263400.3 3153487.3 3495779.1 2320107.5 2522312.6 3038964.1 3010846.4 3258950 3168332.7 3040242.7 3109920.5 2546887 2503762.9 1486824.1 2148091 1937018.4 1953262.8 2394073.6 2272342 2095198.8 3836811.5 2447754.3 3919501.7 4172766.4 3670108.3 3370750.4 3833652 3719598.6 4177677.2 3877893.3 3548171 3714963.5 4018840.6 4104839.8 3485896.1 3642361.3 3187940.2 1897060 1941882.5 2787170 2324671.9 1930323.8 2910449 3160575.6 3981945.4 3481213.7 3691435.6 3423260.7 3481586.8 3863780.3 3190546.1 2549082.7 2788838.6 3635255.3 2916588.7 3389306.6 1924361.8 3416211.4 3106749.6 3908852.3 1864646.4 973345.3 1750639.9 662655.9 1695396.5 2251732.5 1214140.5 2920776.7 2760734.9 3192493.5 2601007.5 2560271.7 3762452.7 3109945.8 3749636 2999358.4 2858237.7 3955197 2701537 3046246.3 3222459.4 3624514.6 3371170.4 3149766.9 3500988 3663298.3 2425812.2 2597054.4 3271502.3 3381572.6 3376809.3 3369321.1 3384212.8 1984430.8 3265082.4 3489926.1 3897991.5 2204213 3022999.2 3705247.2 4659469.8 3886159.1 3356133.4 2332033.4 4079394.7 3282103 4198261.1 2486516.7 4378243.4 2472171.3 1791267.7 2372489.5 892663.3 2067587 3102964.9 3468005.2 2878859.4 3120397.4 2359466 1941954 3085354.3 2949329.2 2798497.9 3241322.3 3491047 4220846.8 4005731.7 5581504.6 3625957 2842277.1 3157215.5 4214980.9 3836058.3 3448857.6 2810567.6 2020852.7 2914412 2399251.7 2283787.7 3903473.3 3069524.9 2673527.6 3081633.3 3470384.3 3542826.8 3096308.9 3288260.8 3037490.3 2921094.3 3305454 3408819.4 3084220.9 3925217.6 2830658.8 3343660.1 3138053 3533287.4 2859572.8 2969561.4 1697838.6 1719178.3 1539335.2 2969541.9 2358662.1 2684550.8 2787254.6 2449076.5 3762003.1 3585985.9 3721613.6 3758129.7 2570588.5 3583411.6 3855307.8 3227236.6 4410286.8 3247133.2 2608748.4 3070378 3460935.7 3565547.8 3905510 1941511.3 3401036.5 4180152.8 2952636 943482.2 1139646.5 2169418.5 3324450.6 2301815.2 3213324.4 2611996.8 3154215.9 2801761.9 2337433.4 3383662.2 2402398.4 3664656.1 3338719.6 3381268.7 1973772.5 3043326.7 1929278.8 3418457.2 2441316.4 3477208 1569181.4 1633395.9 2968111.8 225.9869_282 C14301 Dicofol;Kelthane M+2ACN+2H Unique NA 225.9869 282 4 225.9922_264.8 1935189.8 430262.3 888858.5 907914.7 604611.5 1149705.8 1502774.7 1460320 1066346.5 1397313.6 1448487.4 1327515 1559920.3 1151284.8 891774.3 1062171.6 1373802.9 699904.5 1401409.2 1540248.7 1402598.4 1345830.3 1182536.4 1173435.8 1502842.1 1139669.6 735094.3 427164.5 545455 1247190.8 778741.6 964847.5 1014716.9 983385.5 791525.1 1293783.5 1211771.5 435906.9 974844.7 1416453.6 865528.3 980623.2 1221949.8 1275251.7 1360771.2 840773.2 705747.7 612515.5 819160.9 696861.7 488763.6 0 0 0 733164.9 1160993.9 1508947.1 1651457 972604.4 1062078.2 1078022.3 663853.4 1293079.2 1150566.8 977273.3 929087.8 579359.3 1122405.8 1725467.8 673350 795528.6 934115.2 1161881 1210657.7 0 0 838275.8 1017839.6 781327.7 972547.8 1597468.7 864713.5 500088.3 1048497.1 706088 597161 741449.1 382019.9 861692.7 1104654 1735602.7 1660910.1 788610.2 829451 435322.8 1518273 742082.5 1187089 0 0 0 517306.5 646778.7 1200261.9 986820.5 1327278.2 0 1391326.9 678761.8 1140918.8 1480966 662397.7 1005711.8 982830.6 437289.8 782464.5 1574332.3 1421284.1 956487.8 1186810.7 484189.8 929423.2 1332748.2 1160422.8 1543686.3 1387438.3 993416.4 757782.5 1815294.2 569642.2 343633.1 475048.1 1128080 852943.5 1557663.2 1195572.8 748404.3 949763 1261732.9 720682 1051854 1103551.4 736189.3 711651.7 982940.6 890172.9 968699.2 0 0 986110.5 0 599306.4 1256078 195364.9 1657554 876304 757758.7 726155.6 1451806.2 265239.1 793446.6 901255.3 1544742.4 1105647.7 1162886.4 779572.4 1384327.1 919622.9 1594015.6 486339.4 770705.5 1455295.3 900966.6 1132903.6 543540.4 1089827.4 897489 1207135.5 1156462.3 1245736.3 829480.3 1082229 798971.2 1749327.5 1421282.8 1070149.1 1326882.3 807953.2 601084.5 1583216 1146082.6 1339119.9 871412.1 1157762.5 1115615.7 1037144.1 1176336.4 673607 861109.3 413112.5 356298.2 0 0 1279689.8 1275821.9 1048756.7 898276.5 890766.6 1527981.2 1240014.2 404602.8 1068256.3 1855779.6 1181922.2 1287696.7 1141196.6 0 1170585.8 1273073.1 906937.8 0 793133.3 0 0 923369.3 1282344.6 1467689.1 1066329.2 869421.3 977241.6 1178225.9 0 0 947418.7 1114596.1 1223470.9 998353.5 991058.4 960315.2 693061.7 574307.1 711136.5 1411710 615061.3 1331806.7 424714.8 691674.6 225.9922_264.8 - - - - - 225.9922 264.8 4 225.9923_20.8 691115.9 307226.9 146494.6 170183 380604.8 175590.7 254106 256950.7 142001.6 161964.2 286952.1 150188 174260 254803.8 175820.2 252322.6 124000.6 188806.5 233118.7 186076 147540.3 195450.6 195739.7 176446.7 161298.8 134068.3 106006.8 99751.5 14748.3 89766.1 42788.3 148614.2 139642 83127.2 69388.6 137067.6 113584.5 169741.9 138224.3 275368.8 203236.7 210320.8 136179.1 105130.9 0 0 42116.7 33373.9 0 0 97081.7 0 0 0 7985.1 781034.3 43796.7 115369.6 105152.5 95197.8 299433.8 116711.5 117021 226358.7 85299.2 893944.7 119199.5 128514.8 103109.7 220634.8 114802.4 103716.5 83841.3 109305.3 69794.3 0 59799.2 176722 89088.5 82510.8 100089.4 118514.1 130683.7 141511.9 111138.1 169387.3 100442.2 124726.6 147512.4 122321.2 85816.3 112219 135808.8 99353.6 102362.4 127776 433387.8 47323.6 0 0 0 48327.8 0 79992.8 354111.1 185252.9 0 94289.8 108425 896133.2 79984.8 155823.4 125046.8 108090.2 134701.7 183308.8 93911.5 137033 86694.5 116216.6 185660.2 106309.7 107598.8 105455.9 100962.7 166954.9 123889.5 198629.8 85598 114155.1 114200.9 88375.9 71889.7 103225.6 162961.6 75547.1 111691.9 137856.9 137233.1 70553.9 70669.8 174979.4 84231.8 113347.6 107387.9 118655.5 700055.7 0 0 21362.2 0 75961.6 213339.7 71098 65277 79779.8 106140.6 100108.1 120768.4 166402.5 119163.6 147502.4 113551.7 602407.4 104878 244291.8 61450.7 187957.4 1005373.4 151417.3 318524.4 106101.6 112909.8 145057.9 315326.3 161437.1 112441 137447.6 136088.8 93862.3 115823.8 53753.8 186899.9 115037.6 124087 118769.2 168999.1 72355.5 82330.8 167484.4 105356.4 75544.9 140983.3 91448.3 166645.5 112388.3 132664 137391.9 85032.2 92970.2 142706.1 0 0 94933 114662.4 115303.3 128072.7 126491.7 96741.5 1016404.8 278933 101781.3 137941 74734.5 141922.9 111976.5 0 121067.6 119150.2 140617.9 0 118326.5 0 0 93963.4 107842.8 232503.4 118707.7 122809 588215.3 613434.1 0 0 104054.4 174379.2 109619.3 108470.3 92557.3 100185.5 112131.7 139320.5 111625.1 186216.4 94645.4 119919.2 99562.4 128242.8 225.9923_20.8 - - - - - 225.9923 20.8 4 226.0121_291.6 9601297.8 2275064.9 1598466.9 1493147.8 4112319 6478432.8 4283427.7 4185910.8 6852764.1 3245365.2 5866304.5 4080537.9 2914900.7 3801480.1 6503730.7 4228044.6 4049093.9 6061368.6 5360816.7 8420601.2 3768341.9 4367438.6 3827400.1 4200912.5 5938974.7 1903201.7 1648896.5 3967389.4 4636713.2 3533392.7 3024780.4 4115845.3 3869650.4 4293678.6 5438436.9 3798180.6 3973938.8 2200360.8 4424594.7 3754594.3 2638949.9 4332221.6 3714702 4107435 4201697.6 3392552.6 3535690.1 3750036.5 2723145.3 1660997.9 1173503.7 995552.2 1803989.3 1169911.5 2557457.2 3762401.2 4376037.2 4811154.1 3984143.6 6474451.1 5193488.2 4125565.7 5480777.9 4217656.7 5876263 6917012.3 4267245.6 8546995.4 3092571.1 3283354.8 5169258.8 3123093.6 4862973.2 6310341.6 2059355.6 892090.3 3271720.9 4124356 3469555 3390316.4 4896406.1 5329811.8 3986097 4074932.1 3716235.2 6459763 4036431.6 3116589.4 3085397.6 3255021.3 3378163.7 4677903.1 5489985.7 3241505.4 3859346.4 4184441.4 5795440.3 1182257.1 1132742.5 1423182 377866.6 630147.9 312169.4 4798040.2 4293844.5 5308442.3 4877794.6 4236560.2 3829247.9 3654628.5 4787615.7 5140180.5 5712415.1 4282928.3 5425265.1 3219560.8 4204199.2 4512358.8 3302531 3654939.1 3009217.5 3085690.8 6201671.9 389785 3653273.9 2983390.9 3975335.7 3937003.6 4348837.3 3841818.8 4444061.4 4220797.2 3637488 4329870.9 3706869.5 5101349.8 4249555.1 4784319.2 7728284.3 4312462.5 4408979.3 3675655.7 4392638.5 4588148.5 4889007.4 6207155.9 3653669.3 1052436.8 0 556636 310661.5 3039802.9 3735640.4 3679557.7 6547693.1 3582146.7 4561458.2 3412655 8153548.7 6053243.6 3775580.8 2613917.3 3570978.4 4090305.9 4115031.2 6143173.3 3353478.5 4733779.7 3141495.5 5354409.8 2217819.6 4593185 4149681.7 882535.4 2612451.9 3934235.7 3971781.1 5749658.5 4303945.6 3966578.2 3256228.5 3461657.9 4349180.4 4499756.4 4012430.6 3352508.1 5358666.6 5656964.5 5243220.8 6286762.3 4083340 3690639 3890013 3928501.9 5276498.2 5379153.6 1189979.4 2454796.1 380154 1780980.3 565863.1 697553.1 3916366 4615827.6 3151373.5 4066292.4 4350184.9 4857285.1 5632758.6 4204538.9 4469271.9 4829149.8 8940672.6 4725016.7 5437471.5 5962622.5 3667511.5 4825582.3 3923535.9 4988788.6 4454520.2 5556832.1 429476.3 311448.8 4053120 4425752.8 4259939 5761903.8 3408736.6 3720419.7 3840927 4606729.1 5154020.3 5886815.9 4339202.1 4332559.6 4035688.3 4305948.7 4387049 3540725.8 4612738 4360753.4 2934128.1 3335844.3 1828712.5 1357179.8 2126725.2 226.0121_291.6 - - - - - 226.0121 291.6 4 226.0121_92.5 10728748.7 7981437.6 5122236.6 4074194.5 5299695.9 6219398.7 6355935.6 6019210.1 5056750.1 5524622.9 5807089.4 7216739.2 5666195.9 5703330.4 5383390.1 4331464.8 5264056.4 4931365.6 6746670.8 5287660.6 7250589.7 7568702.8 6965273.9 7143830.4 4593119.2 5418943.6 2697922.8 3581350.3 6592683.6 6158981.3 5976834 5069327.1 6815822.4 5516278.6 4423163 5170172.2 4945910.4 5013811.1 6161095.7 5365205.2 5574923.1 5156469.5 5071374.3 6382196.5 4982440.7 5280548.7 4691222.1 6805435.2 6013917.1 3774959.6 604924.7 3572890.2 2287484.9 1747685.1 2694594.3 5100748.5 5895049.1 6272698.1 6317217.5 5927883 6502655.2 7414554 6182969.4 6300983.1 6442130.6 5994438.4 7089373.3 6712842.2 6054792.3 6113308.6 6340630.6 6461045.8 6042711 6823746.5 2443091.1 2355191.5 4066482.3 5558827.3 7209780.8 5680608 6854573.6 5879826.1 7550246.3 5593866.3 5540314.2 5582492 6455964 5801270 4944984.7 5744282.2 5133901.4 5427888.6 4851354.2 5524747.2 6422169 6375200.6 6042619.6 5148070.3 2295635.4 1988825.9 1394098.5 1398314.2 1260067.8 4353525.7 5177224.8 5960108.1 5836668.5 6162070.5 6012664 5977114.6 5193745.4 5127502.9 7473031.4 6507751 6159994.2 6949916.2 6522009.6 5695524.3 5781393.1 6834192 5562048.8 6381745.4 5577731.6 5135823.2 4259553.4 5224501.8 6524773.6 5649643.1 6056514.1 4990393.7 6376925.6 5995527.2 6278691.1 4953623.5 5990089.9 6072878.3 6483208.4 3062239.4 6940843 5131334 5923642.8 5457586 5179506.8 5297921.4 7127449.6 5083978.9 2905978.9 1681136.5 6762693 2040363.9 2151786.1 3926841.5 4130171 5882841.3 2980453.1 5363407.9 5813608.1 5068436.4 5211960.4 5244573.4 5789982.8 6214567.3 6424664.3 6622972.4 5368584.9 3949477.4 6314633 7125311.6 5286202.3 6821099.8 5192860.4 6250293.3 4845654.9 3152960.4 4474069.2 5033050 5973549.6 6626806.8 5499645.3 4921873.7 9262928.8 4796864.5 6213862.6 5410999.2 5623635.7 5753502.2 6637977.2 8039353.9 5780615.6 4710077.8 6108506.4 5654962.3 8139953.3 6116803.2 5228157 5848098.6 4876449.9 2643223.4 1909867.1 1556000.9 1037440.5 1606078.1 5051427.8 5602225.3 5423327.4 6023601.1 5695714.7 6201922.6 5700246.6 5781205.5 5261376.7 6154731.1 5270926.2 6246047.1 5847869.5 4921672.1 5573063.2 5983636.1 4395701.9 5599347.6 5679652.8 6879763.8 3156825.4 2292063.2 3688384.6 5660309.1 7980855.3 6457883.5 4658547.5 6423405.7 4752211.2 5804924.1 5719650 6638608.7 5623688.3 4571518.2 5479800.8 8138544.4 4960239.6 5669687.3 7351063.9 4828016.5 5431114.3 5873638.2 5314323.2 7198248.8 6913462.8 226.0121_92.5 C03232 3-Phosphonooxypyruvate;3-Phosphonooxypyruvic acid;3-Phosphohydroxypyruvate;3-Phosphohydroxypyruvic acid M+ACN+H Unique InChIKey=LFLUCDOSQPJJBE-UHFFFAOYSA-N 226.0121 92.5 2 226.0241_45.5 7776563.8 4260750.4 5844888 5524759.3 14072186.7 11398353 10604221.7 11781956.7 15237925.9 12807526.6 10885495.9 11712823.9 11710278.7 11298581.8 12481318.8 10179510.8 12157820.6 15953169.6 8594464.7 11789111.1 12898133.8 12015203.6 9369798.7 10081662.8 9774580 4707991.6 4577869.3 4503061.9 12874648.6 10135812.6 10906725.4 9559464.4 12373404 10509252.1 7450188.6 13426964.6 10170765.2 11161237.6 9938584.7 10628500.3 14192845.7 9447848.4 11180863.1 9372960 8919183.4 9903417.2 8321771.5 8308708.1 5418913.5 5087066.8 2658439.4 4704520.6 0 0 10533001.1 10708782.9 9347702.1 10835244.7 11992668.7 10884271.4 10189216 12543978.4 9469272.2 10698170.1 11542190.5 11221924.4 10109131 10988027.8 13403237.5 16588357.6 10983622 17403084.1 10660992 10203080.8 6236455.1 0 17820874.4 11155009.6 9625509 8777451.7 8712501.7 9694928.3 11324978.1 8976380.1 8929357.2 8632188.5 8758465.2 10628366.6 9333027.1 9454330.1 9575515.7 7972486.1 7121962.5 8002642.6 10028402.8 8527225.5 12415235 3739506.2 3193293.5 3105136.5 4182904.9 3732512 4479166 15385989.9 10412365.1 9950101.4 10953767.6 9682118.7 10923743.6 12984742.9 14436999.3 10185741.7 14782467.1 9580767.3 11178539.1 8427315.4 15535568.6 10394833.9 8347239.4 8843951.8 10876479.7 13865012.9 7702576.6 3615341.5 9131000.9 10568919.1 14578520.9 7557001.6 8734893.9 9631606.7 9714363.2 11161124.9 7824623.4 8511650.3 10288505.1 11355302.5 8801210.1 0 9671452.9 9581102.7 9482002.6 8526463 10641508.5 7712836.7 9929598.3 13018064.4 5162421.5 5004546.9 0 2183084.5 6649927.2 3689639.8 9351558 8388414.6 11736658.3 8214660.9 9589648.7 9890607.9 8945228.8 9093483.3 9654416.5 6812386.8 8040262.8 15785518.6 9908609.1 10338052.1 10785185 11243788.5 13142510 10457503 11590202.2 9854091 11005895.5 4163346.3 2990822.6 10379455 9845918.7 11807964.6 12446142.3 11116399.2 15566365.5 10795395.8 12154095.5 10662090 8951874.3 12192144 11481381.6 8798502.6 14141416.7 8351005 7529425.6 12801879.6 9188882.3 10066941.2 11569073.5 9289114.9 5790919.7 5667892.2 3560493.6 11181910.1 3652289.7 2788719.4 10156513 11499571.5 10827172.4 10021438 12678597.9 13821610.8 11114080.1 15881579.2 11219041.4 10842938.8 8187142.1 11110543.1 11394447.8 11530931.9 10870119.5 10034239.8 8932077.4 10848639.8 11466565.2 12580943.8 3698749.1 8945442.6 12303046.6 8214887.4 9171819.6 12172077.7 12410936.7 14255948.2 10115065.4 8779627.8 8646477 11677215.8 0 9123623.5 11406733.2 7274971.8 12332587.2 11250890.8 10127262 8302153.2 10102494.2 3619766.4 3351354.1 2894107 9852322.2 226.0241_45.5 - - - - - 226.0241 45.5 4 226.0384_62.3 2105826.8 5569746.4 1673686 3032135 5419583.9 4827208.9 6988965 6167722.6 2733837.9 2926300.6 8036848.3 5567989.2 5244404.5 5846260.1 6487670.9 5736537.6 5268849.4 3838934.9 2179591 2882745.9 2849731.4 6481411.6 7584634.7 7355133.4 3196050.7 3497271.1 3832725.6 7874728.1 5111152.2 5509500.7 3994827.8 4170821.6 3114958.1 5711951.7 5470712.4 5482186.9 2666943.1 4828762.6 6862638.5 4295290.9 2638725.4 4320598.3 3494508.2 4754309.5 5704139 6612084 3643099.9 2571527.2 2535364.3 2677014.8 1827877.7 1036059.9 4503979.4 3813653.2 4550408.3 4151103.7 5039279.5 3517795.5 7937976.4 6435602.8 4554642.7 6690299.3 6331633.6 7396940.5 7632981.4 5312900.2 3976113.8 7369459.1 3993075.2 3179867.3 3281235.3 3442891.6 3050012 4107693 3688243.7 3022057.3 5718517.6 6997373.6 3028969.8 4273368 4002558.4 7191130.6 5324528.6 5784245.6 5977444.1 5405920.8 3212974.4 6456247.1 3338279.7 5460539.3 6440617.1 4110057.4 2043712 4986652.4 3129455.6 6964453.4 3381257.1 1903831.2 2379077.4 1070046.1 1171133.4 3376165.8 2166866.9 6923791.5 3634083.2 6545237.3 3559252.8 2906789.9 3613818.6 4065856.3 7247022.2 6549230.1 4185617.7 5417610.4 4519569.8 4266237.8 3800776.4 6941312.1 7598216.8 3372850.9 6585985.7 3962977.4 3598598.7 2147496.7 3853892.9 3113294.1 5950283.4 5011467.2 6237581.3 7115784.5 5293604 2687895.8 2858294.8 2975886.5 3218502.7 8020974.6 7118562.8 2374075.7 6311852.5 6148859.9 6288401.9 3477501.6 4832494.5 5223297.1 4007334.2 7699446.9 3717659.4 3793389.6 0 5183776.5 2942055.5 1480951.3 6621216.3 6884586.4 5783506.2 6355839.1 3201586.2 8033793.1 3193694.2 3793234.4 4365970.2 3616184.2 5170044.9 4565773.9 5011077.5 4637133.9 3233225.8 3088718 6438054.9 7121387.6 6035496.8 5357976.2 5862724.6 4299920.9 2557048.7 6476093.9 3394986.5 6405492.1 4378668.9 4225194.4 3300360.5 4628101 6013805.6 4432133.8 4934233.7 2909679.5 8900379.5 3969560.4 6580307.6 2138313.9 3200440.9 5443656.2 2504027.2 3149700.3 5789406.2 6760303.3 3388546.4 2558596.6 505911.5 1187906.5 1897032 4152172.8 3577628 7797131.9 7293017 5844324.4 7031850.1 6435861.7 6758799 4271250.3 4540799.5 6618572.5 3961037.8 5723596.7 3509684.6 6937252.2 5313595.8 5144294.4 2493940.6 4673756.2 3980250.5 4445908 3670451.8 2468783.6 4337084 5240412.6 6861212.5 7078737.6 6511511.9 5053632.7 3802118 2652540.9 4544124.9 4580613.8 2935200.4 3173467.9 3858508.6 6289695.3 3273865.2 4158824.6 8373718.3 4207524.8 4582195.9 2458658.3 3008623.1 1133518.2 2252109.4 226.0384_62.3 C06611;C06612;C13112;C14449 trans-3-Chloro-2-propene-1-ol;trans-3-Chloroallyl alcohol;cis-3-Chloro-2-propene-1-ol;cis-3-Chloroallyl alcohol;Ancitabin hydrochloride;Cyclocytidine;Epichlorohydrin;1-Chloro-23-epoxypropane 2M+ACN+H;2M+ACN+H;M+H-2H2O;2M+ACN+H Multiple NA;NA;NA;InChIKey=BRLQWZUYTZBJKN-UHFFFAOYNA-N 226.0384 62.3 4;4;4;4 226.0451_60.9 11173072.5 17970315.9 10829322.5 9690181.6 16370964 14920096.5 16066314.1 17810262.8 16454143.2 16080158.3 8542571.7 12881884.6 12734876.6 19005472.2 14336112.5 16132245.9 19767400.7 23281565.5 11817187.1 19788418.7 15072080.1 14273094.6 17398195.1 14415791.8 17259415.1 14819827.1 10079484.6 9467826.6 14470163.7 8743798.1 23269810.3 23762600.8 16261661.9 10299085.7 18893473.1 15842626.6 17215447.4 16556353.7 14665378.5 16359736.8 12053683.1 17229354.9 16722382.1 18086991.6 16596134.7 15075336.6 19182784.5 16283996.7 10353945.8 13046566.5 9589256.5 16910154.1 14761300.4 12211387.6 16412823.7 10805547.6 14232507.3 16487119.1 9929876.3 18255293.9 14096534.7 22863997.3 9003699.6 14217723.5 15142294.8 16044902.9 17114016.4 17373019.7 9960178.7 15127344.3 26414428.1 17235269.8 15606616.9 15004829.5 17068402.3 11115643.1 12498326.7 12856336.9 11270856.3 16473112.7 10054121.8 13149468.7 10896889.6 11979607.6 14025979.6 20782041.2 15662210.2 11041977.5 21837636.2 19917462.6 18273800.5 13371013.7 17785756.7 14083599.8 15801924.5 14218116.2 17167719.5 11100994.7 11530361 8231252.2 11937653.1 12740421.1 8600982.8 11379809 10311942.6 10793423 17423216.3 11950299.3 17515378 15819339 13906298.8 12929538.5 15506188.6 15973287.9 12995190.1 12948758.7 15998114.3 24237296.5 14292575.3 16155755.3 17011381.2 26468977.3 19932904.1 14935318.7 13748230.5 18754479.1 22908796.9 18188803.3 15541362 19004280.7 17523259.7 11981800.8 20308810.1 13970583.3 16021193.8 13123720.3 17441896.5 14012383.9 17903705 16298081.7 17559500 11897356.5 16918178.6 17854431.1 16445252.4 15753430 11222935.8 7864104.9 12011895.6 13575005.3 15566140.9 6946348.7 16365967.6 10879723.6 9859279.3 19724322.8 14320996.2 19177697.7 16585370.2 18378094.1 13990291.3 18016977.4 14564815.8 18170481.9 12597390.9 14348340.1 17247471.9 13814239.9 15692460.4 15265480.4 19839637.7 13205623.2 13926563.8 14974890.5 10718411 16179169.4 17034952.3 17962259.4 15077137.9 19424714.8 15399186 10418445.3 13450214.6 16565680.7 21701447.7 18676402.5 11544817 14673292.5 12834905.1 23649571.9 16735808.9 18475507.3 14943988.5 24392509 13136916.4 19477316.9 12548071.9 7136919.1 11249939.9 7338035.3 13190736.4 9698047 16682722.9 14487848.8 15585616.1 16037918.9 16653738 14830774.7 15838804.9 15643994.2 17018795.3 15357731.8 21314798.8 20045947.6 19883445.6 11961755.8 21093960.5 13482409.6 11518563.7 18236136.5 17334013.8 20962954.3 8975427.9 10531073.1 11216404.8 18616563.8 15182211.8 21831163.5 13314081.5 16708939.2 14877764.5 15559551.7 12103136.6 11963025.7 21146389.7 16525897.4 18073213.5 16838146 17778500.8 16203834 17556376.2 23172411.4 16484507.4 10017708.1 10685820 10110671.6 14390362.2 226.0451_60.9 C01536 Tyrosine;3-(p-Hydroxyphenyl)alanine;2-Amino-3-(p-hydroxyphenyl)propionic acid M+2Na-H Unique NA 226.0451 60.9 1 226.0499_270.3 9118635.3 5772273 4662721.2 4273847.1 3021602.3 2371736.4 3743226.1 3175347 3027156.9 3000723 2819539.4 4009336.1 3361547.8 3670857.7 3652379.5 3688036.9 3588698.4 3511461.4 3735710.9 3078539 3251518.1 3161613 2336516.8 2066524.1 3204672.5 3107609.7 3196833.6 3113191.2 3202110.1 3757655.6 4062701.4 4100370.8 3114225 3377512.3 2264855.8 4193435.6 4215914.1 4295882.8 3035360.5 3379478.1 3535460.5 3330843.8 3239726.4 2723728.8 3703160.2 2903408 3793888.2 3651537.3 3807032.9 3754080.1 3636857.1 3156746.9 2353043.5 2125504.8 4178697.2 3828323.5 4746679.2 4536863.7 4158694.5 4147443.4 3127871.8 2585159.1 2969823.5 3833378.4 2955915.8 2776671.9 3080916.6 4255022.5 3226890.8 4800357.7 2821968.4 2155558.2 4133222.6 4288189.2 1587305.5 962165.1 3984476.8 3496432.4 4061791.1 4405658.3 4438946.7 2468724.7 3676386 4671352.2 4129409.3 3988151.5 4191329 4381061.3 4450482.3 3994957.3 3112758.8 3894468.9 1357672.9 3323338.3 4583536.6 4269047.3 4225041.3 3649552.1 2132491.7 2195895.4 2276605.1 3405220.7 3228864 4171808.7 2993436.8 4755456.4 3635340.3 3469335.2 2930777.6 3532429.3 3240448.9 2976472.8 2922814 1646306.3 2222022.8 4602992.9 3471979.3 4262128.9 2383124.1 3935262.6 3265875.4 4551711.2 3496261 1980557.2 3468750.1 4001630.4 1431222.3 4559393.3 4746640.5 4712494 4835509.4 3175524.7 4239383.9 3888250.6 1892281.6 4927184.6 3989322.2 2316323.3 3161452.8 4210851 4180852.7 4621222.7 4564447 4713717.1 3630694.7 2597870.9 2264087.1 2689744.1 1724972.3 3549801.6 0 4932791.8 3791587.9 4293071.4 4149132.2 3969423.8 3971134 3094471.8 4262414.4 2566300.9 4274205.6 4448894.5 4373590.3 1932600.3 4441703.1 2537515.7 4307828.2 2196338.6 3055492.4 4744267.6 4645017.6 4684778.2 3694314 3777349.6 5350570.8 3943143.7 4839731.9 3718731.4 2244600.6 2322994 1223282.5 4774984.1 4484861.2 2046346 2259009.4 4005736.3 3674331.7 2725605.9 3021748.9 4239475.1 3050554.6 2279975.7 2614629.9 3338711.3 2372168.3 2819734.9 3193549.9 2008158.1 2430167.2 2321611.1 3193909.7 963705 4489809.6 3519543.4 3344724 3929196.3 3816936.1 3871463 4985401.6 2116207 1986339.5 2915972.7 3680294.2 4616887.1 2134075.7 4458166.5 2918801.8 4372753.7 2725795.8 4176905.9 2346073 1943377.9 3192131.7 2161283.4 3550755.8 3399862.2 4236050.6 2489806.9 1850059.9 4116851.2 3462751.3 3714328.2 2435040.3 4132288 2432137.4 5080559.1 3681373.1 3624786.7 3694746.1 4695892 5427714.2 4407771.1 3537072.2 4186299 2881479.3 3242309.4 4072925.6 226.0499_270.3 C10714;C11342;C15606;C17211 Maculine;13-Dioxolo(45-g)furo(23-b)quinoline 9-methoxy-;Oxolinic acid;12-Dihydroxy-5-(methylthio)pent-1-en-3-one;2-Oxo-5-methylthiopentanoic acid;5-(Methylthio)-2-oxo-pentanoic acid M+H-H2O;M+H-2H2O;M+ACN+Na;M+ACN+Na Multiple NA;NA;InChIKey=CILXJJLQPTUUSS-XQRVVYSFSA-N;NA 226.0499 270.3 4;4;4;4 226.0823_44.4 4142995.7 6202203.6 2797236.5 2920364.6 2336404.3 0 2420390.2 15337837.2 3798009.1 2125434.3 6714828.1 788894.3 790507.7 2740695 3328168.8 3477950.1 1268991.7 2365001.6 3968501.1 1761674.5 835498 6682169.1 1583751.8 0 4752762.9 2361668 2439276.2 1677696.5 0 933801.5 3576844.3 0 2061647.2 1766876.3 0 1272233 1535262.2 2924371.2 2053178.6 2273256.3 0 2265774.1 983220.1 2670195.8 0 5417104.5 5451200.5 697369.3 1225024 858944.9 0 4394732.5 0 0 4814205.9 0 0 585317.9 2881639.4 5116252.2 0 1255975.4 0 1214819.3 566538.8 3304425 0 1255118.5 1989428.8 1128617 0 2226782.6 607803.3 2871889.5 6999044.3 530689.8 3251609.6 5913510.7 1083388 326925.9 1408581 0 4241587.5 1538272.4 6577935.2 0 0 4298510.1 11147697.9 1747816.1 755100.2 2349332.2 8208659.7 0 1035087.3 1238045.3 1480390.1 2816074.5 2053147.2 2577480.4 2896855.2 1814337.9 4028577.2 2145570.8 1025076.9 0 0 1935849.1 1110380.9 6272958.9 0 0 0 3096827.6 3442351.9 0 0 92498.2 5299166.9 6246217.1 0 5129596.8 0 4370979.2 8894096.5 0 0 846642.5 0 554064.5 0 6698648.1 0 0 0 847193.6 5118514.5 0 6373413.5 5765591.8 3477409.5 3118351.5 347478.3 0 0 0 2996501.9 1497367.4 0 1600590.1 0 0 114871.3 0 1212994.4 5426079.7 6481597.3 830660 1562302.2 0 7978827.8 4379685.3 1569181.6 891520.4 55579.3 0 2277628 0 3919124.7 1401466.7 6069056.3 0 2434506.2 2198040.4 4071263.8 0 4328519 7931.1 0 922933.1 503016.2 1575953.1 3108736.4 3561798 3321995.7 3458284.7 7951792.3 4946840.3 0 5324076.7 6168942.7 3537784.3 5532790 3682269.1 1903449 0 9961405.2 365536.2 2448524.8 5810049.7 5919744.4 656528.6 666604.7 2771049.6 5368561.8 1036478.5 11030307.9 2305676.6 3805832.9 1888921.2 2427262 734373.5 722755.4 3660400.1 3602516.9 1431438.1 0 3683742.7 2810063.1 9095302.3 1604762.1 10806500.3 3255690.9 391332.4 5773060.6 4095486.7 0 1211818.2 2139332.9 4205043 4017485.3 1935774.4 0 1557952.3 0 0 1977456.1 3363254.5 1672651.1 7717270.1 615649.8 682882.1 2474356.9 1838541.5 2824024.1 2481556.7 1620846.2 226.0823_44.4 C00475;C02961;C05711;C09478;C10615;C11284;C18232 Cytidine;Cytosine arabinoside;Cytarabine;Cytosine-1-beta-D-arabinofuranoside;gamma-Glutamyl-beta-cyanoalanine;Auriculoside;735-Trihydroxy-4-methoxyflavan 3-glucoside;Shihunine;Indolebutyric acid;Indole-3-butyric acid;IBA;N-Formylmaleamic acid M+H-H2O;M+H-H2O;M+H-H2O;M+2H;M+Na;M+Na;M+2ACN+H Multiple InChIKey=UHDGCWIWMRVCDJ-XVFCMESISA-N;InChIKey=UHDGCWIWMRVCDJ-CCXZUQQUSA-N;InChIKey=QUAADUAOVLZBJM-IOMOGOHMNA-N;NA;NA;InChIKey=JTEDVYBZBROSJT-UHFFFAOYSA-N;NA 226.0823 44.4 4;4;4;4;4;4;4 226.0975_160 954639.8 804265.3 985076 282620.2 1284199 928870.1 598057.7 1256969.7 1144283 1209848.1 1204942.7 689515.6 982291.5 1531388.4 923461.3 653014.8 1275590.6 963759 1320491.2 599441.5 732908.3 1779619.9 817429 974623.9 1620087.1 1432871.3 1166078.8 1606007.2 1457496.5 1327451.1 885862.8 933348.9 1081016 1594831.1 1136324.9 1282753.1 1167054.3 1065603.8 1573202.7 1489936.5 1397334.4 1658493.1 1324188.4 1517245.1 1301938.2 1624047.5 1581611.7 1143634 457994.5 1829930.5 1132141.8 1108173 1707942.7 0 1415200.6 890270.5 1024230.6 875388.2 742923.6 1628969.1 1004003.3 1214442.2 1058581.2 1270678.5 1325827.3 1180164.2 784641.4 1854441.2 921514.3 440750.2 1578928.5 1698757.8 1790073.2 1114303.5 1209703.3 1756571.4 1352558.8 1283010.4 1463446.4 1034404.3 932511.9 1003540.5 1509103.1 1002407.9 747201.2 995024.1 1017808.9 997682 1021072 576454.4 1910190.5 765450.3 1620357.4 1653494.1 1136869.5 837498.9 925371.6 730717.6 1171441.2 1388959.8 1525434.6 1844215 1278779.8 837076 1622589.3 1318179.4 1493799.6 864382.4 1354415.5 1179204.4 828565.5 993703.7 1348491.3 1313906.3 1479406.2 1015979.2 1472274.7 1468921.7 1535594.6 1332458.4 1067678.6 1454088.4 1167302.5 1162676.2 1019867.3 1245831.6 1196641.6 1244369.1 1032628.9 762431 1645891.1 1316874.2 966345.7 587279.9 278199 544475.8 1604789.8 1152251 1415601.5 1369321.6 863219.6 1118686.4 914764.7 835149.7 649147.3 1197462.4 273290.5 717915.3 0 1324300.2 896547.7 308020.7 811798.3 1611177.8 1253302.6 704718.5 1204421.5 1269705.3 1470518.6 1627680.8 597774.5 1519262.3 779707.3 1493120.5 755054.9 1038084.3 483421.1 941973.1 1267370.4 994796.7 1399102.5 921174.1 1411143.2 1293671.1 1516977.9 1567284.5 1079666 1291066.9 1612072 670943.5 990433.8 1402042.8 920861.8 1091782.4 510559.6 1374300.9 1561447.8 1457623.6 1270767 1372934 1120774.6 976754.1 1673394 1251278.4 1189244.5 807768.6 1120181.6 1272331.8 1812543.7 860878.9 1450161.2 1327042.9 925075.3 967660.2 1074119.7 921881.4 1078083.7 692234.9 1623104.7 781171.1 1049196.7 778205.3 1496994.4 1218240.1 1358634.8 1420366.4 1151554.9 1568764.7 599454 1776676.9 1203869.5 1616917.8 1179836.2 1281242.4 1183488.4 772841.1 1447407.6 994811.9 1420030.8 895162.1 1168252.2 387185.6 1212879.2 1617010.6 1502931.1 1157871.3 1268323.3 1340610.3 1360101.8 684811.2 734681.2 1866579.6 1803640.8 1567182.7 589182.9 1108060.1 1327064.7 226.0975_160 C07290;C08333;C10443;C10551;C11580;C18737;C18864 7-O-Methylluteone;Linustatin;Curcumin;Kacha haldi;Morelensin;(-)-Morelensin;5-Demethoxydeoxypodophyllotoxin;8-(11-DMA)kaempferide;8-(11-Dimethylallyl)kaempferide;Fuberidazole;Imazapyr M+2ACN+2H;M+ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+ACN+H;M+H-2H2O Multiple NA;NA;InChIKey=VFLDPWHFBUODDF-FCXRPNKRSA-N;NA;NA;NA;NA 226.0975 160 4;4;4;4;4;4;4 226.0975_224.2 1103392.2 1423946.1 1124236.3 1520742.7 549273.5 888870.5 1322088.1 541724.4 325013.9 831457.4 1321039.6 943830.8 591728.6 884107.1 1030746.8 1346216.6 1006066.4 1792990.2 1352002.4 1562932.8 842199.1 1975074 960438.7 1379173 1204687.6 1446581.6 1725123.3 761870.1 652190.7 1468907.7 1437253.8 1019855.9 1235369.9 833176.2 1611483.2 876091.6 1581970.1 826739.7 1304569.9 994330.4 1114499.5 923537.1 655754.7 1772274.1 1240530.4 1399348.5 1419343.4 979882.4 1357083.8 1371400.1 2526932.9 1037800.9 1874450.6 0 739613.7 1390394.2 1479770.8 957966.7 920951.3 1663712.3 1315289.9 1299582.7 823841.2 1618037 704330.9 1397370.6 979813 475195.1 553624 519171.1 916705.5 1398007 2211016.1 1406049.8 1711209.9 1657554.5 1132471.7 906740.9 1429093.2 882145.9 1041509.9 781056.1 1432361 994148.2 1496443.8 1291117.6 1183721.5 1187449.7 689353.6 1669624.5 1371596.7 941057.6 1644802.9 986324.7 1080815.8 1205716.9 910521.5 1153122.1 2437785 1878990.9 1046362.1 1379775.6 2430785 1786022.6 1493380 2267849 1508708.1 1195418.9 1401079.9 1022472.1 1522625.5 1427406.3 1082844.7 871438.3 1075148.4 760142 935093.2 1355246.4 862745 1344618.2 1138787 1686379.2 1520923 579291.5 1204308.7 1561262.9 1112117.1 1620611.5 833534.7 559868.1 905644.9 1281463.8 993138 1258936.7 1158746.2 942277 1143759.4 1479920.4 615383.8 774709.9 342305.9 912884.2 1068182.6 1241804.1 585204.9 751571.9 1143638.7 1092981.4 0 1177529.9 831501.6 1071598.7 1326275.2 1327673.3 934023.9 933408.7 940061 1063848.2 1183133.8 1151300.5 1100585 1708088.1 1444797.8 551585.5 793135.2 1784041.4 682827.4 539563.9 1876105.6 320230.6 78131.1 1121000.3 937524.3 1046923.4 955710.3 877249 1068526.1 1170090.6 1338093.7 1216062.6 1958216.2 1236290.2 1875378.3 1518279.5 1351170 1795539.3 1656725 1460323.9 1370926.3 1826062.7 1128699.9 1378978.1 1016968.3 840021.8 520705.6 1208313.2 1450556.6 1171486.4 1549641.8 1255677.4 535333.5 1281114.6 1249933.8 554429.1 1960637.8 1559174.2 1100973.8 1093159.6 997221 816615.3 827583.5 887084.1 1997394.5 602604.1 1420972.2 1214954.8 894298 1365317.5 1585765.5 803735.3 2212678.9 822536.4 1727320.2 1404003.3 1016709.8 1851771.2 1688661.1 1251577.4 911978.9 891409.3 1270055.7 1732300.8 926551.4 737990.6 1468065.7 878739.5 1014816.7 1361650.3 1951172.6 1025642.7 1041726.7 1417256.8 1415591.1 1620075.6 366284.2 1232686.8 1225587 226.0975_224.2 C07290;C08333;C10443;C10551;C11580;C18737;C18864 7-O-Methylluteone;Linustatin;Curcumin;Kacha haldi;Morelensin;(-)-Morelensin;5-Demethoxydeoxypodophyllotoxin;8-(11-DMA)kaempferide;8-(11-Dimethylallyl)kaempferide;Fuberidazole;Imazapyr M+2ACN+2H;M+ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+ACN+H;M+H-2H2O Multiple NA;NA;InChIKey=VFLDPWHFBUODDF-FCXRPNKRSA-N;NA;NA;NA;NA 226.0975 224.2 4;4;4;4;4;4;4 226.1226_20 0 0 0 0 0 0 4971928 0 0 4248941.9 6884904.8 0 0 0 6064454 0 0 0 0 1247261.5 0 4329513.4 4379756 12360455.1 0 0 0 6391696 0 0 0 0 0 3237757.7 0 1798070.6 0 0 2281581.1 0 0 0 0 0 0 9675834.6 0 0 0 0 0 0 0 0 0 0 0 0 3107972.3 9937234.1 0 8292284.8 0 2943970.5 7252837.3 0 0 2810332.4 5063340 6037492.4 0 7388424.8 580823.5 0 0 0 2611061.1 0 0 0 4978871.2 2250655.6 0 0 0 0 0 0 0 0 7939082 0 7103340.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5269388.2 0 7877530.4 0 0 0 0 0 0 0 0 0 5077229.4 0 0 5253094.4 0 0 0 5491472.4 8470174.7 6111014.3 2049985.2 0 0 3955141.3 0 0 4266519.4 0 0 0 0 0 0 0 0 0 4783631.1 0 0 0 0 0 0 0 0 0 0 4614681.9 0 0 0 0 0 0 10890631.9 0 0 0 0 0 1983375.5 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 7721647.9 4079070.3 0 0 4560261.9 0 4903725.8 0 274660.9 0 0 0 9405330.8 0 8401788 0 0 0 0 0 0 0 0 4861255.1 0 0 0 0 0 2922438 3579033.1 0 0 0 0 0 0 0 302558.9 0 0 0 0 0 226.1226_20 C15043;C17019 2-2-(4-Pyridinyl)-1-butenylphenol;Navenone A M+H;M+H Multiple NA;NA 226.1226 20 3;3 226.1356_70.6 604919.5 0 0 0 0 0 538549.4 0 0 0 0 497391.4 0 0 0 306880.9 0 970306.7 0 459032 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1002160.3 0 0 544175.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 861548 374463 0 1427293.4 793856.4 536314.6 0 0 0 701417.9 0 0 0 0 0 0 903450.3 0 0 0 0 793567.6 0 468052.1 0 720312 0 346375.4 0 404226.8 0 0 0 0 1304904.1 0 0 0 0 0 0 373778.1 1414709.7 670020.2 905473.5 0 0 986695.5 0 670855.4 1139672.4 1235451.8 0 0 845030.4 0 416544.5 353168.6 0 480116.8 346956.1 0 357791.4 326055 0 618972.5 470189.9 915436.7 0 0 1028340.9 1211162.1 719837.9 752485.3 507830.4 0 0 560800.9 380335.4 0 0 392949.9 906167.7 1069536.2 0 0 0 0 0 0 759852.8 0 0 0 0 0 0 584826.4 0 435199.1 0 471908.6 0 466770.3 0 425470.6 747883 834427.2 537552.7 0 1502672.1 0 0 0 873614.1 535033.6 0 0 462419.2 406953.9 580378.9 0 1164041.4 1430398.4 0 0 530062.3 0 0 500656.8 962672.5 0 0 0 0 0 0 0 0 0 411318.6 0 751795.6 0 641974.5 713668.4 471990.9 0 0 519688.9 1183679.2 716091.6 624878.6 0 0 713483.9 321143.2 1370315 751626.7 999209.6 0 0 377230.2 0 1028915.1 1063852.8 385743 0 690271.3 1375100.6 0 450269.6 0 0 0 911351.2 338348 0 632797.4 270033 0 0 0 0 0 226.1356_70.6 C03764;C10914;C19188 para-(Dimethylamino)azobenzene;NN-Dimethyl-4-(phenylazo)benzenamine;Dimethyl yellow;Methyl yellow;4-(Dimethylamino)phenylazobenzene;Cyprodinil;ortho-Aminoazotoluene;CI Solvent Yellow 3 M+H;M+H;M+H Multiple InChIKey=JCYPECIVGRXBMO-NXVVXOECSA-N;InChIKey=HAORKNGNJCEJBX-UHFFFAOYSA-N;NA 226.1356 70.6 3;3;3 226.1454_23.6 5015127.7 431982.5 608972.5 2206534.4 3069584.3 4388004.1 4563130 4858325.8 4119981.2 2107327.9 3045705.3 4952233 4540625 5356353.1 4726397.8 4702492.5 4277326.4 5405948.2 4408701.6 4355675.7 4494008.9 3973372.3 4089367.7 4504770.4 5131488.4 697897.1 3283050.2 3936150.4 5178162.5 4247111.6 3732347.8 3905789 2727628.3 4705861.1 3879561 3864293.5 4032943.6 5445695.7 3314087.3 5595461 5467594.5 4357292.4 4428315.6 4968893.2 4396743.7 3257941.7 4505685.9 4534652.3 1296521.1 586625.3 498502.7 1604606.2 587167.8 672811 4360751.9 3992236.3 3862766.6 2446420 3903032.3 3878037.8 4856173.5 3238659.1 4996819.7 5002252.3 4561690.2 4042586.3 3515186.3 4301190.1 5663105.8 4499697.8 4508547.1 4329594.9 4641895.8 4804246.5 885391.5 1519523.2 4529871.1 4066742.6 4475207 4485463.6 5232643.1 4067178.6 3672926.4 4408679.1 4355724.4 4430664.5 4696865.2 5353895.4 4884477.5 4042546.4 4446273.9 4202200.9 5516753.9 4455431.4 4495167.1 4065815 3039642.1 544044.2 673096.9 1296334.5 873282.4 848511.7 325305.7 4163562 4089339 4015395 3477636.2 2541872.4 5157339.7 4024631.6 4204111.5 4959577.3 4637485.3 2708744.4 3753068.7 5064356.6 3804531.1 4607544.7 3921593.8 4554065.8 5331944.8 4418550.3 4414543.7 366593.6 4434910 5022278.6 2340075.8 4598963.8 4566873.2 4418391.8 4326703.6 2741153.4 4172723.5 3527684.8 5186273 5556136.4 4215854.7 4108163.2 3945506.7 4028640 3823887.9 4687814.1 4899614.2 5175292.4 4302920.6 3089133.3 1149476.9 4481068 318653.4 487906.8 1982964.6 2120848.2 4860429.2 4913253.1 3584430.6 4890513.2 4228023.2 4893497.1 4822913.3 4495734.2 4019007.6 5182863.7 4267083.9 4415635.6 3823284.4 2374713.4 4558475.9 3904252.9 2845775.9 4293306.9 4072875.3 5893679.9 3731438.7 192704.7 1018681.2 4367320.1 3672652.7 5254881.2 4262194.8 3494059.5 4295189.5 4446640.8 5085511.8 5594654.6 4350067.8 5564896.2 3655347.4 5027937.6 3940415.3 5542797.4 4423191.3 4426596.8 5262838.8 3624180 4270467.1 4714754.5 2046169.2 1291222.4 431583.1 2825771.5 401441.8 2375826.8 5052821.7 4348376.1 4575869.8 4789690.8 4033719 5173699.8 5779281.8 3129565.4 4873066.7 3666329.3 3041850.2 5902465.3 5068432.1 4718890 1948556.9 5387066 4695580.5 3415150 4760140.9 4701279.5 2478448.6 1484831 3828286 4704471.3 3606789.9 4661627.5 4196276.4 4244264 4982095.8 4602224.3 3566037.8 4576522.7 1300477.8 4076494.8 4749916.8 4235174.6 2028824.6 3822479.4 4656075.9 4408481.9 4404222.3 482860.5 870603 1053130.5 4446163.6 226.1454_23.6 C07129;C07533;C08310 Terbutaline;Prenalterol;N-Methylmescaline M+H;M+H;M+H Multiple InChIKey=XWTYSIMOBUGWOL-UHFFFAOYSA-N;NA;NA 226.1454 23.6 3;3;3 226.1458_292.8 2160312.9 2946670.3 3508079.8 1075961.9 2357825.8 3017326 2558665.3 2943715.3 2142166.7 3317802.1 2897267.6 2966719.2 2371862.7 2905896 2770078.9 2410440.7 2981889 3270584.1 2850420.5 2750637.4 3426050.9 2668994.4 2711596.3 3629119.4 3256496.1 2975491.5 4470575.2 3050686.9 3068060.8 3316368.1 3514739.9 4050805.9 3617092.3 4137278.2 3156821.6 3725284.5 3440186.8 3340496.5 3982215.3 3486925.5 3650349.1 3707225.9 2809477.1 3856093.2 3232150.9 3953403.2 4083458.3 4139389.2 3713826.5 4464362.7 4542591.2 3044969.5 3178180.2 2827744.5 2898048 3366358.2 2268256.1 3744716 3025623.5 3552799.4 3367845.9 2266196.5 1982378.4 3072565 3537157.9 2826377.7 3599613.8 2418703.1 3989793.4 1504476.7 3926706.2 4234887.3 2192516.3 3629336.3 2358395.2 3359903.1 3800203.7 3183534.7 3631327.5 3141211.5 4214037.4 3400449.9 3942164.3 3731307.8 4107528 3901041.1 3542699.9 4240693.2 3739365 4099932.6 4038956.8 3921796.1 4421418.7 2637485.5 3583603.1 3196113.8 2749100.1 3990043.4 3377561.4 3600702.3 2181115.2 3423909.9 3041483.2 3427144.8 3525617.8 3803743.9 3790382 3439290.3 2836037.5 3162756.8 3742275.6 3993545.9 2838892.5 3586973.3 3530728.4 3913376.9 2922793.4 2846846.9 3772704.3 2594986.1 1951459.9 2840030.5 4054548.5 3797671.2 3801750 4068102.1 3366396.4 3911441.5 1146242.2 3596597.5 3562801.4 3782319.1 1945945.9 2864645.1 3892082.6 3402247.5 3270994.3 4377838.2 3148534.6 4306391.1 4157558 2027074.5 3804362.4 3518283.7 3160400.6 2057173.7 2945965.5 2978207.6 3136618.6 3651751.1 2678810 4132543.4 2396662.5 3660523.6 3303442.2 2842340.6 3606830.8 2396376.5 4187024.4 3054829.1 2716368.2 3786289.7 4243080.9 2623973.6 4091552.1 2708141.3 3978642.2 3662484.4 3982557.9 3196062.2 3335154.7 3917487.1 3180294.1 2893856.2 4458480 3607172.9 4804219.3 3567005.8 4272799.6 3457309.4 4298492.1 2305261 4015780.3 3710924.7 2347390.6 3955732 3613131.1 4080564 3432677 4140342.8 2612012.2 3577347.5 2288386.9 3366123 3316632.2 3799300.7 2247217.7 3319461.8 2954129.1 4006155.1 4446725.9 3246569 2094999.9 3552021.1 4325830 3154466.9 4028498.1 3384034.6 3580422.7 4386881.7 3530414.7 2471865.9 3513687.4 3973406.5 3647630.8 2980670.1 3304735.1 3885533.9 3297853.8 2409748.4 3676948.4 2668035.8 2995618.3 2355348.5 3513600.8 3462677.6 2893771.3 4100463.9 2741517.3 3183987.3 2202146.6 2143244.3 2638481.8 3468580.4 3481166.9 2260190.4 3221123.9 3634756.3 2800646 3605823.4 2775910.4 4163780.8 3646712.1 3370159.2 3324589 3515837.2 1864297 226.1458_292.8 C07129;C07533;C08310 Terbutaline;Prenalterol;N-Methylmescaline M+H;M+H;M+H Multiple InChIKey=XWTYSIMOBUGWOL-UHFFFAOYSA-N;NA;NA 226.1458 292.8 3;3;3 226.1802_21 4354636 59047235.4 18451065.2 18060047.1 44159142 22111877.9 1869840.7 795741.9 362071.9 5166662.1 1055083.4 5180861.3 2118565.7 20637083.6 978835.5 1609297.3 2401712.4 7945007.4 3110102.2 1405808.5 2456786.3 4575244.3 6727344.1 3979189.4 4363817.8 10317285.1 8897107.4 1330270.4 2382322.1 1069602.7 2868242.9 2086796.2 601042.8 5207471.5 2030752.3 2879374.3 1531628.3 4220733.5 17078702 4616538.6 6569413.4 7978535.7 3123788.6 1598205.5 365425.6 14551210.1 3519850.6 4682381.4 7084449.6 8020036.3 774229.3 1890083.6 7398574.6 2373340.5 5598513.1 9753290.7 22625850.9 69010339.9 10811844 1095131.7 3408001.3 8172783.2 9266704.2 16600488.3 1018539.2 4626388.7 2265455.1 3165783 3909785 6619592.1 4331002 0 2109795.9 4550001.5 2884217 1931014.6 7157176.9 2295743.9 5635899 15428033.2 13504625.7 10594926.6 10942971.4 6181906.1 1900834.7 3438490.5 570015.7 2110054.1 459706.2 842970.6 5740914.1 3245130.4 2228595 9104450.6 1873772.2 3422044.3 7714081.6 889862.5 114696.3 5675090.7 1450270.7 0 2331454.8 2985828.9 6157661.5 1478533.9 3505666.2 3002136 3463012.8 2154232.7 3373516 3309695.3 2165481.3 4732259.2 2907958.2 4059995.3 3937906.6 3687213.6 6557573.2 3006132.8 3345608.2 2708763.1 3175641.4 3641014.2 6858665.9 3891400 2298517.9 4060330.9 2617668.3 3182934.5 2964632.8 5966708 7101755.5 5071626.5 18408889.2 20240241.5 7317094.6 1356065.2 6210206.2 3226342.6 4721184 7389095 3897511.6 4610979.6 6265675 5053147.2 57518688.4 52687189.5 5995139 3662822.2 22722976.3 27053984.2 40148764.8 14058982.8 0 20013655.3 0 3345880.5 0 0 0 0 2990320.1 21950784.1 1338514.9 0 0 0 0 0 5252786.9 10579424.7 0 15750703.7 17122938.6 0 11214353.8 10189500.9 0 15054468.3 4694400.2 0 1134114.3 0 0 0 4415602 0 2055820.8 0 0 3942117.4 317541.1 713754.2 1549703.5 3445428.5 23294158 16352475.8 10106428 16633041.3 3116688 4236231.6 263937.1 49823579.2 19115302.1 3994961 0 0 0 1563452.1 21699112 0 2885245.7 4231898.1 0 0 4010102 0 4736731.3 0 0 2447192.6 12110827.1 15576587.5 1196823.4 0 23629.7 0 5318208.4 12924798.6 1894298.7 6338464.8 10812421.9 2308940.9 0 1780556.5 4511418 0 0 5234018.8 1913901.2 7707772.1 765437.4 7984625 12722955.7 8691972.6 8348865.8 226.1802_21 - - - - - 226.1802 21 4 226.5201_117.8 0 28216627.2 18529595.3 20248689.6 0 0 0 0 3771375 0 0 0 0 0 0 0 0 392998.3 1004193.3 0 0 1395522.7 0 0 0 22250415.1 22632482.5 1174906.5 838198.4 511004.8 0 1035832.8 0 0 1402630.5 0 0 0 1197604.6 0 0 1508516.1 0 1167986 1039495.1 0 1478129.8 1197786.4 20350382.1 16421878.1 26296276 37862181.1 22419552.7 24293028.5 2645473.4 1117208.6 0 0 0 0 2656258.8 2361221.5 1946978.5 2700910.9 2373676.8 0 2408507.6 4245350.4 0 0 0 2001122.4 0 0 30591155.8 25859614.9 0 2464961.5 3233514.9 2340327.9 2462077.3 0 1872378.1 1606357 2244845 2973403.6 2637734.4 3241124.5 2325537 1992999.7 2696444 2811680.8 2831017.4 2254784.8 4680888.4 2710876.2 2331038.9 25514646.3 24356953.1 16440605.4 29280176.2 25437673.5 29522766.6 3484405.2 3726487.4 3901703.1 3188395.6 3200343.2 3419530.4 3576976.6 0 4281648.5 2998906 2587149.6 3253379.3 3143547.7 3892682.8 2902331.6 3598651 2841204.2 4092620.6 4520940.8 3644674.1 29622995.8 2544689.8 3801128.2 5620802.1 3638888.3 3721361 3799224.3 3579767.2 3072717.5 2401371.7 4080109.6 2562855.3 4262023.2 4014669.6 0 3590432 2855801.3 2447097.4 4715585.9 3106861.5 3474498.6 3736564.8 4749756.4 42118420.1 36970444.5 20073643.3 26326732.9 17262639.4 6747063.9 4941916.2 2123044.6 1760837.2 3059829 3013038 0 0 2240606.5 0 1628454.3 2778090.6 0 2584734.9 1968907.3 0 0 3920000 1596165.8 0 0 1655920 28807044.3 13232686.1 2516947.2 0 2021498.4 7649508.3 1734373.6 0 0 0 2796659.1 0 0 3177409.9 2401692.4 3668011.8 2309166.7 3431240.4 0 0 3068978.3 3189527.3 2301044 37114320.4 29413644.2 24710867.8 29689409.9 24601711.9 28832606.9 0 2980869.7 3008505 3920498.8 3416570.1 0 0 0 0 2265648.4 97765.4 0 2097149.1 2257569 0 2150672.4 0 1998369.4 2774888.1 3178637.4 29283157.4 24540295.5 0 2289507.4 4406236.1 593458.4 0 2046246.1 1959386.6 4829121.7 1756051.3 2697044.7 0 0 3734300.3 3353299.8 2434932.9 952421.5 1997718 2531479.3 2724540.2 20971532.9 22401275.4 22987517 2732444.8 226.5201_117.8 - - - - - 226.5201 117.8 4 226.5582_101.6 4913518.5 0 0 1421114.6 4422075.2 2098635.7 2646433.6 2818534.9 2236702.1 2365884.9 1686905.9 2528279.6 2337558.2 1734677 2071553.5 1767389.7 1882680.8 2374108.6 2010991.8 2396562.1 2240469.4 2807977.9 1840802.1 2223043.9 2395944.4 0 0 2555765.9 2945508.5 1908310.2 1955037.5 2308309.8 2210394.3 1822218.4 4437068.3 1966070.4 1223103.9 1439802.6 1863447.8 3712316.1 2800172 2074987.9 1781768.3 3807196.5 3859750.7 3593108.5 5441505 3839778.4 0 0 0 0 0 0 1245624.5 2948103.4 1857719.2 1883995.8 2108508.3 2200798.7 3172191.8 3188972.1 2696213.5 2313920.4 3477827.5 2808127.4 2254914.5 2497085 2888323.8 2792823.3 2357935.3 2753760.5 2302931.3 2595875 0 0 1856241.5 3766638.1 3589286 3579692.8 2818264.6 5524809.5 6390006 2081080.3 2044545.7 2479439.3 2021599.5 3501640.6 3009493 1142652.5 3656283.4 2545804.8 3261132.4 1525536.2 2272503.6 3007508 2428728 0 0 0 0 0 0 1567364.3 1759052.5 3589072.7 3813953.7 1838820.7 3952141.8 5445923.6 2952618.9 3912004.8 2455283.9 3202631 2613247.1 1963980.4 2979373.2 1714752.9 2814068 1100022 2524407.4 3007769.5 2881496.8 0 1725551.2 3192138.7 4997972.3 2322790.4 2368976.6 3277749.9 3205886 2386203.7 2582981.9 4061341.3 2659776.1 0 1204506 0 1696912.3 2010520.4 2277381.1 2142870.9 3408990.6 2707919 3191215 4570492.2 0 0 0 0 0 0 1964636.7 1308206.3 3161051.5 0 1581193.3 2090153.4 2402156.3 1968603.1 1976200.4 2638075.8 1742148 1935524.2 1347829.8 3290562.8 2263274.6 1916588.7 2521421.1 1855771.6 2126352.8 1901570.1 1906753.8 0 0 2157158.8 2622066.4 2399495.3 1970171.5 4501277.1 2175318.5 2108243.4 1492055.5 2122521.8 3125141.8 2468199.2 3732522.8 1798532.5 4881051.7 3536243.3 4383981.4 2563774.2 2678192.4 3992784.4 5224882.2 3249411.8 0 0 0 0 0 0 2334829.9 2567639.8 2186334.6 2448228.5 3132791.3 2280826.7 3691522 1609055 2467276.2 3438673.6 2277136.6 3490176.9 2205624.9 2369956.3 2517635.8 3630574.7 1908020.5 2253684.9 3095485.1 2928291.8 0 0 2905418.3 3002058.8 1720186.1 2920848.2 1977541.6 5185959.9 1936159.9 4891364.3 1480585.1 1662210.2 0 1365087.9 1890450.4 3687388.9 1028397.1 2597896.8 1736230.3 3680324.4 2357823.6 0 0 0 2341511.8 226.5582_101.6 - - - - - 226.5582 101.6 4 226.5776_95.7 1611039.4 0 0 0 1688907 809024.2 0 0 882454.1 677463.9 813182.9 0 1013244.9 800061.5 551280.1 687020.1 746477.1 725190.5 0 756770.6 753004.8 641896.7 793373.1 792303.1 698914.7 0 0 815871.1 1072574.4 1038673.5 677828.1 864221.9 0 762251.6 0 740204.7 577189 719038.5 0 0 862818.2 527014.5 619986.2 2154730.1 1698308.4 1210138.3 2276281.9 1931467.8 0 0 2190646.5 428953.1 0 0 911720.2 1573317 1162867.9 1246065.2 2045005.6 1371349.5 1119393 1297289.8 1548850.3 997986.1 680064 1234785.4 707628.8 1184379.1 1776429.2 1240855.2 56452.9 867645.4 1126289 1408602.9 0 0 839416.1 1758223.2 944309.6 1368240.1 1358721.3 1871513.2 0 666055.7 775288.3 748788.2 0 510787.4 651326.2 598960.4 0 502258.6 0 494503.5 910853.1 777991.5 876942.6 0 0 0 0 0 0 0 1147098.3 828725.7 0 1312161.7 1541460.8 0 1054383.5 0 0 767865.5 1135636.8 1080710.7 0 491115.2 0 623819.5 444431.2 0 0 0 0 0 1044427.8 776033.7 855403.8 0 0 537161.5 0 0 0 0 0 0 0 2129609.3 0 0 0 0 0 0 0 0 0 0 0 0 556787.8 0 1523484.4 0 767790.1 336545.6 947713.4 1300348.3 0 1145101.9 968938.6 0 0 746759.3 0 1167860.9 0 1119055.5 914886.6 631758.7 0 0 0 0 0 0 896664.9 0 0 0 0 679846.8 0 0 0 881313.7 0 0 0 910305.5 0 0 0 0 0 0 0 0 0 0 0 0 707865.3 0 0 0 0 968489.6 0 0 869923.4 0 932852.8 1098402.5 0 0 0 0 0 0 0 0 0 1232626.7 0 0 0 0 434624.8 0 0 949584.6 0 0 0 0 0 0 0 0 1138813.8 0 0 0 724246.5 226.5776_95.7 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 226.5776 95.7 4;4;4 226.6475_133.3 0 3966342 4664540.6 5508494 3557564.3 4334133.7 3116396.4 3158439.1 5412674.8 3536344.2 4061581.5 4019008.6 4737014.1 3448200.5 4652378.3 4687202.6 3785177.1 3750018.7 3159507.5 2902416.1 4655853.1 5134345.7 3697947.3 3549533.9 3049231.4 5926433.4 5879175 663348.2 3932312.2 1141501.2 4841381.7 4033163.9 5378383.3 2019876.7 3334867.8 2297525.9 3289353.4 5625955.4 4743959.6 3782473.3 3115483.1 3997538.6 4314765.9 4955571.8 1021010.5 4100859.6 4735030.7 3900017.3 6123424.6 4171847 8022605.4 7236674.2 5695986.4 7603087.2 4020669.9 2020944.3 2785302.3 2770198.2 2816188.5 4303180.4 4259146 4073013.5 3186140 4563766.5 4481436.3 4531290.3 4521914.2 3084424.2 4643916.3 3437973.9 3337063.7 3827495.3 3467798.8 3372625.4 7930174.4 9167018.4 3499985.4 2226092.8 2110341.2 3324080.4 4815379.3 4093385.1 3781152.6 2342665.8 3790280.1 3581958.2 2130548.6 3928623.6 2390070.3 3738630.7 3005981.5 2731072.5 4480995.9 2078578.9 2243933.2 4649472.1 3678971 3347517.4 4748713.5 6221839.7 5345995.2 5727961.2 5948358.3 3620588.5 3795612.3 3377856.4 4363875.3 2334121.5 2955125 4118186.7 2349799.2 4670484.3 4531725.1 3937655.2 3433572.6 3601536.2 4247048.2 2919542.1 2181252 4697726.9 4807010.6 3677275.4 3926880.4 5947742.6 3104295.1 2088627.7 3572383.6 2238023.7 2824241.2 4438274.1 2382415.7 4450850.3 3080456.7 1607698.1 4400713.8 4448034.6 3850070.5 5197510.6 3387017.7 3193841.2 2354670.7 2688143 3546649.5 3603859.9 2821464.4 3563688 7539583.4 7773541.6 9958143 7761513.4 7370811.8 2553144.4 3817459 5738744.9 3809088.9 4843806.3 6143477.2 4170836.3 4082279.3 3308281 2923701.2 3938500.6 2475708.2 3679846.8 4133388.4 1634578.4 1123403.7 3068561.4 1343227.3 3376362.6 3501880.4 3919289.8 2841727.5 6498328.4 2868081.6 5176281.1 2395749.9 5666387.3 3297018.9 5132361.4 5171469.3 2962307.2 4002805.7 2955927 4045183.9 3726393.5 2410037.5 4758285 4976493.3 3760095.9 3371405.7 3627029.6 2135032.2 639359.3 3542182.5 5196592.8 4685811 2877946.5 6590143.1 3001324.4 4201995.5 5555061.8 1930854.7 2167009.4 4236952 3385525.8 3837247.4 2646155.4 4057962.5 4473735.7 2769791.2 4001846.9 3304292.9 3249317.3 3183723.6 1747592.3 4692374.3 3488277.9 3206685.2 5789811.8 2872112.2 4885492.4 7846225.4 8257858.1 2140408.6 3980663 4451681.1 4499044.4 4516513.5 4632131.1 582671.9 4428551.7 4334614.2 4401619.3 5358731.8 3777636.5 4507458.7 4879527.2 1705890.8 4772098.8 4190249.6 3937832.7 2808677.5 4513092.8 5387099.7 5728997.4 2618943.1 226.6475_133.3 C14926 3-Hydroxy-2-(4-morpholinylmethyl)estra-135(10)-trien-17-one;2-Morpholinomethylestrone M+2ACN+2H Unique NA 226.6475 133.3 4 226.6476_24.5 836512.9 810552.1 0 0 1883195.4 2767724.8 2457414.5 1872155.6 232514.6 3391647.8 3472241 5485609.8 2020959 1182903.1 1468149.8 1482095.8 1552511.5 2197410 1478911.3 1670503.2 1150794.5 4290751 1801694.3 1499087.1 1377628.2 46566.7 0 4516994.2 1167000.6 1988117.2 894704.6 921411.3 2099447.1 1212641.4 754613.9 2981857.4 1015484.4 770380.1 1686658.7 2101240.4 1731312.3 1772199.2 1555254.8 1569410.7 1472366.8 3090966.7 1753305.1 2162181.5 2108164.8 3104916.1 1186627.5 2156400 620413.3 228163.2 1896328.3 2207565.4 2271857.3 2241531.4 1762295.7 2073020.9 2354254.5 2315260.1 1591241.9 1958282.8 2137966.6 1955449.6 1164126.8 1396044.5 1072107.9 3789452.4 1567608.9 1201682.8 1118686.6 1479091.5 450144.1 871410 2390325.2 1339356.2 1126442.2 1416048.5 4615362.4 1801590.6 5047123.6 1223818.7 1201844.1 1321482.8 2102327.9 731596.8 2150223.9 1807181 1416727.8 2960641.1 1145910.4 947729.4 1831857.5 5766230.3 1960275.1 111988.5 892613.9 2693185.8 679716.5 220773.5 5769694.6 1774970.7 3222884.9 3214574.5 2087658.6 2219741.1 639668.4 1988659.5 921654.2 3241767.2 3260018.3 3014118.6 1842532.6 1517132.8 1542218.3 914060.6 1052232.3 1619506.6 1219097.6 811910.4 2635764.2 64457.1 3164122.3 2409105.1 327380.7 2281235 2175845.9 2172488.6 1873316.7 3014028.6 1501662.3 2810864.1 1995122.7 678349.4 3453506.9 835909.4 1026817.6 2055245.1 1175278.7 1903912.2 1271365.1 670257.1 2208502.5 3281510.8 1230565.1 196636.8 1413917.3 2138580.7 9969.8 1436.8 1103441.9 1374114.1 1370185.4 1743526.6 1585627 3487533.3 1639549.1 3063912 1917201.6 2031677.7 1442719 850774.9 4274430.7 4003362.4 2243856.5 2297849.9 948693.6 2997884.4 938767.7 782219.8 1802772.4 1515502.6 4041490.4 1776679.3 1449017.6 1228382 1264653.8 2158840.5 1518279.5 831993 2288631.1 1825934.7 1477601 652045.8 1329035.7 1766760.9 2048532.5 2637833.8 822905.2 2237634.7 1885129.1 2347624.5 1291943.3 1923791.3 5695868.9 73615.5 949264.2 768230.3 0 3406992.7 1424362.5 3094445.1 1163600.7 1762572.3 1720578 1908207.3 896494 4037017.2 1115993.2 2113693.2 953056.4 2139977.8 1132148.1 1332593.5 1151298.3 2191239.9 1404780.5 1227764.2 560524.2 1777375.1 0 5357867.2 760423.8 1481298.5 2460544.3 1740777.4 1734086 856122.7 2429388.7 2294594.9 2547925.2 2229430.2 230313.8 1372681.6 1089373.3 1615644.9 2425860.7 3073008.3 807700.3 2390366.9 2330353.8 0 491817.4 4640051.7 1573586.3 226.6476_24.5 C14926 3-Hydroxy-2-(4-morpholinylmethyl)estra-135(10)-trien-17-one;2-Morpholinomethylestrone M+2ACN+2H Unique NA 226.6476 24.5 4 226.8888_65.5 10975058.3 12093945.5 15466644.9 17323629.1 0 11541424.3 9467373.3 9148363 10017001.6 13867680.8 10129935.7 10931675 7403033.1 0 11478136.6 6931789.4 9416466.9 10271152.8 11788867.8 0 11517585.1 0 10841988 9202973.1 8780807.3 0 12445302.8 8876088.4 7196291.4 5323900.5 6015881.9 8350798.6 6961259.6 0 0 0 11823610.8 12687354.8 0 5618027.9 9777759.3 11264083 12354031.4 9559343.5 9256920.7 11751752.3 8757684.6 11282840.7 7633676.3 0 5185477.7 0 0 0 8750019.2 0 13459927.8 11481085 7746649.7 9441020.3 6194514.9 6584498.1 0 8542044.8 11322337.5 11209341.8 6655397.7 8330301.2 10006302.1 6892608.3 8374509.4 9929483.7 12761795.3 0 0 10622028.1 0 12205709.8 11984170.9 10339382.9 12469104.9 10450636.8 7865416.3 8365734.8 7612926.1 0 15811356.4 0 0 6540901.4 8213378.2 8322073.8 6564933.8 11249837.5 13393225.2 15483793.1 5382159.3 0 11376726.5 0 0 6123675.4 0 6816611.1 11561724.3 11385878.4 12336548.1 12605321.6 10756403.9 12873741.8 12591783.7 10249989.5 11405620.1 12448920 11136713.7 10673578.2 11399142.8 11094047.1 11592273.3 9993558.7 6963609.3 12324059.7 9781556.1 15032474 9440311.3 8202609.9 3788608.6 10494716.6 0 7452644.6 9601524 6560926.3 10020147.1 13539552.6 9396243 10651814.8 11107419.4 797815.6 13180111.6 0 7554612.3 12287297.4 9708780.4 9286643.5 0 13068285.7 0 0 11711642.3 0 18657940 7943642.6 9458102 11483218.4 8314036.1 15020215.7 7376985.9 11041730.1 11128202 10671156.6 9093186.7 10878278.5 5546583.2 12197078.1 0 6695987 6978026.1 9913769.5 8388281.2 11180761.8 8932922.5 11751974.7 12624821.9 10690692.1 7897262.9 6870380 9766603.1 11565418.2 10839675.4 9639837.1 11782031.3 8206143.2 13347488.9 12926891 12347277.4 14988703.8 7939553.1 11196198.9 10683913.3 9818023 13359433.6 11642178.3 13845747.6 10756612.8 7611965.5 10977611.1 0 2897550.5 11000354 14463207 0 0 11045455.4 0 11270831.1 8384233.2 6826466.8 10792350.5 12388058.2 10053877.4 14026006.2 10166558.7 12934008.9 11857611 13916136.9 10685033.9 10030100 11342156.4 12961589 13542362 13110203.5 12852409.1 9920129.3 0 8586219.5 8869088.8 10718077.9 6660250 8332984.8 10713477.5 9491814 14064109.4 10248621.7 8847713.5 546074.6 0 7268472.4 0 10575968.2 0 9990312.1 0 6866751.8 13822777.7 9103206.7 0 0 226.8888_65.5 - - - - - 226.8888 65.5 4 226.93_65.7 0 0 0 0 0 0 0 0 0 10029561.6 8603113.5 0 24574412.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21778067.6 6719478 0 12076197.7 0 0 0 0 11405081.6 0 0 7936569.4 7805192 8359301.1 0 0 7058753.6 3604506.8 7747879.3 0 0 6385807.6 0 0 0 0 0 0 0 0 0 0 0 10670728.1 12580022.2 0 0 0 0 25643897.1 28362893.6 0 5882423.4 6943329.1 0 0 0 0 0 10048307.1 0 0 0 9617023.3 10568786 11008731.9 7186404.7 0 0 11609182.6 0 0 0 10528829.2 6326887.5 5649646.1 0 0 0 6641649 0 0 0 0 6717495.3 0 10309253.4 0 0 14124734.6 0 5423682.3 0 0 0 0 0 0 0 0 0 0 0 8588131.5 0 0 0 9658186.8 17648027.7 2183492.8 0 14964142.5 0 0 8746188.8 0 0 9960696.3 0 0 0 0 16431434.4 0 0 0 0 0 0 0 0 13796164.4 0 0 5846983.3 0 0 0 0 7159857.6 0 0 0 8830577.1 0 0 0 0 0 0 0 0 0 8305629.8 0 0 0 6128591.7 29470662.9 0 0 0 6246009.9 10853231.1 0 11998865.5 0 0 0 6706849.9 0 0 0 0 0 0 0 0 0 0 0 10788836 0 0 5213079.3 0 6809125.5 0 0 0 0 0 0 0 0 0 0 19047333.6 0 8855313.3 15345960.3 0 0 12836801.2 0 0 0 11420553 10485072.2 11147968.9 3819348 8407834.2 13965479.7 0 0 12099913.2 13210662.4 0 0 8845062 0 10002619.7 0 7729003.8 0 6801457.9 0 0 0 10749367.7 226.93_65.7 - - - - - 226.93 65.7 4 226.9471_65.7 0 0 0 0 0 0 0 0 21708997.2 0 0 10952441.3 0 11476381.1 0 0 0 0 0 0 0 0 0 0 0 0 0 18146186.4 0 0 0 0 0 0 0 0 0 0 11292718.6 3845660.4 0 6705130.6 0 3515616.1 3689892 8265494.1 0 0 0 0 0 0 0 0 9536704.9 0 0 0 0 0 25874892 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9924817.5 5789997 0 0 0 0 8883068.5 6980522.7 3320483.6 8174331 8279943.5 0 0 6828108.5 0 0 0 0 2906546.1 0 3174074.3 0 0 0 0 0 9056706.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3246280 4160158.4 0 0 0 0 12121641.6 8284616.2 6683226.7 0 0 0 0 12705148.7 0 0 21134299.6 0 10824936.6 0 0 0 0 13081073.1 3304168.9 0 0 0 0 0 0 0 0 0 0 3498197.2 5090457.1 0 3416770.8 0 0 3754617.4 0 15576477.4 11130616.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12956963.9 0 0 3293341.9 0 0 0 0 0 0 13009821.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22738508.7 0 0 0 0 0 0 0 0 12733603.1 0 0 0 0 0 0 0 0 0 0 12115470.2 13186403.1 0 0 0 0 0 0 8303074.2 14410086.6 0 226.9471_65.7 - - - - - 226.9471 65.7 4 226.9515_65.9 2631605474 2473909223 2645386603 2625547719 2411285103 2387683092 2550540386 2789725040 2795516237 2702228241 2838013306 2853829937 2629318684 2757339004 2802663649 2392154280 2467014538 2573499459 2926025325 2819969768 3022048997 2726360472 2276025764 2633990377 2622131864 2750682268 2671703726 2797080708 2936315919 2382822143 2749543507 2289993557 2794004436 2599769885 2850364002 2748217145 2742363316 2815258041 2835222269 2808092314 2894504938 2611584402 2693576918 2619077524 3018289713 3035740041 2855869429 2605436240 2583638775 2683396328 2668610805 2734889461 3064185439 3029370487 2816756797 2529400546 2803871413 2910616676 2458493260 2772245437 2752679490 2671345798 2709088955 2718724866 2718282543 2958090853 2425147447 2654197010 2730640584 2984051693 2602024587 2651482832 2629408075 2843758916 2755850476 2738506022 2683996355 2905913679 2658157839 2856350259 2815439180 2896598048 3144975110 2574844490 2592998129 2556471464 2688020335 2697177276 2789313531 2482717691 2523109468 2613440139 2489721285 2375274177 2585703036 2684681634 2811319670 2509200378 2420894139 2526347018 2532815879 2666562541 2524220380 2716193809 2680930907 2705495391 2812973045 2811412708 2526804497 2751516968 2793384040 2798559627 2919764473 2693990224 2729830703 2712624667 2807201275 2721037749 2743660131 2630290641 2597918609 2859814996 2638377440 2639277936 2784522068 2691828659 2244011328 2730686740 2720233739 2733394350 2692787017 2760829644 2868577635 2856939710 2738632090 2769570725 2782514630 1631522245 2720444031 2735415395 2780200083 2869296230 2709822143 2658823420 2818905067 2915430871 2832671876 2815756891 2912895439 2452063950 2653911569 2241226752 2542253056 2784558400 2315206627 2566114962 2554075823 2668856373 2602438289 2689811989 2647777603 2719664658 2634832503 2848434793 2733875436 3068529883 2748666583 2794874339 2907915645 2661654140 2788481400 2850609745 2782333368 2768024136 2414806021 2799268862 2779362830 2918182635 2913276108 2835609252 2817925084 2819314944 2728359380 2769315288 2762475067 2813539773 2914257149 2814406153 2904269642 2723876830 2758189726 2777957409 2807219894 2754414000 2791249056 2796905489 2717126469 1881169547 2554078797 2676178393 2614502013 2547348201 2823216791 2563135887 2878212607 2912853355 2634332786 2867651521 2892270380 2849542926 2842187544 2788526499 2705771934 2839261308 2821957751 2766466085 2903588963 2812128872 2706956588 2833642096 2798456078 2757308696 2689353339 2665382262 2809767695 2853337099 2710982800 2768007646 2705547929 2852930675 2765880322 2642070630 2762157186 2703788512 1612250358 2732355406 2736376799 2808809818 2816920823 2654261990 2719621630 2582046038 2705029784 2537413665 2495683262 2473363963 2684807381 226.9515_65.9 C12835 25-Dichloro-4-oxohex-2-enedioate M+H Unique NA 226.9515 65.9 3 226.9772_117.8 0 16054071.9 9005107 9145236.8 0 0 6147061.8 6142020.5 0 0 5313004.9 0 4981535.3 0 5565841.7 0 0 0 7564045 0 0 0 4936518.6 0 5833350.2 0 10957909.9 5857298 6187589.1 0 6673398.6 0 6505074.7 0 0 0 5863160.2 0 0 4411878.3 7362479.2 0 0 4640198.9 5690957.3 5120577.3 0 5768778 9791162.5 9386246.4 13585752.2 16685782.5 0 10462512.6 0 0 0 6987145 5294262.1 0 5948261.1 5706589 0 0 0 6137961.9 6546773.9 8076710.8 0 6468348.5 6291068.9 6312153.5 0 3665196.8 0 12577001.5 0 0 6066822.5 0 0 0 5225561.1 0 6485562.9 0 0 0 0 6127070.4 5295395.9 5515533.1 4674497.9 0 0 0 5342595.7 0 9725822 11250208.2 14737431.3 8996845.5 0 5489237.5 0 0 5050074 0 3880241.4 0 0 0 0 0 0 5812595.8 0 6534656.7 0 0 5640667.9 0 0 12007183.1 6588940.1 5240082 0 7996460.4 0 6255208.5 5423739.7 7307313.8 5562838.7 0 5605182.5 0 0 0 0 0 5387270.3 0 6551557.1 6187406.7 0 0 10789693.2 8990199.6 13397275.5 0 0 7493869.4 0 0 3607712.5 0 6284998.1 0 0 6677081.9 5989803.6 6792625.2 6293162.4 0 0 5663952.9 0 0 3371341.9 0 7346345.1 0 0 0 9130800.3 7805199.4 0 0 7550496.2 4672039.2 10750852.4 7327226.9 0 0 0 0 5136704.6 0 8567513.3 0 6092523.3 0 0 8994066.3 5698324.4 4260394 14354868.4 4996026.8 0 0 0 11817370.6 0 0 0 7031573.7 8041893.3 0 0 0 0 4385292.8 0 0 0 0 5819829.1 0 0 0 0 0 0 0 4521595.1 10718379.2 0 0 6871426.3 6392460.8 0 6370389.3 0 0 0 0 6194282.8 0 0 0 7134986.2 0 6866011.4 0 0 0 0 226.9772_117.8 - - - - - 226.9772 117.8 4 227.014_53 4427814.2 7138469.5 6274166.7 6936107.5 5196187.8 0 8064830.5 6805273.6 7500515.8 0 6840844.7 6647341.6 6502605.7 0 6958047.3 0 0 3105794.6 5588022.6 7718304 5451674.5 0 6042439.5 0 6312071.1 0 6051877.9 5825195.8 6835682.4 1675021.4 6364987.3 5265102.3 5350442.8 2861495.5 0 5403230.3 6311150.7 7716861 0 6132826.4 5986487.3 5828847.7 6489965.8 6375928.1 7697200.1 5558095.9 6780165.2 6026888.5 5343556.7 5266644.3 6011324.2 6070835.1 3763490.9 6696344 6086006.3 5586186.5 0 5670044.6 5891219.4 0 7032399.7 5308876.1 6808088.1 0 6818861.6 6146881.9 0 6089990 0 5977213.4 6328712.7 6743142.9 0 4942737.7 5994478.6 5428167.2 6440645.3 0 4910685.1 0 0 0 7386214.7 3914188.8 6514827.6 0 0 0 5979805.6 4561205.8 2501551.6 6074186.4 5897451.3 0 6917033.9 6858022.2 8643795.1 4822399.6 6143474.1 7875662 5750782 6256489.1 0 7111007.5 0 6619983 7894166.4 7602058.4 8134201.4 0 7984908.5 8330205.5 0 0 3822184.5 7853794.7 5692644.2 7006298.1 0 0 6235472.7 0 6596010.1 6742306.3 5460204.5 6301170.6 3877562.7 6836993.9 6331400.3 6440906.1 6257062.5 7110178.2 5777139.2 0 5054280.4 0 3786423.6 3912352.7 0 3237462.3 7099082 6049723.6 6746162.3 4131445.4 0 0 5925047.5 6232387.2 5439598.6 6500848 0 5404265.3 5860684 7326907.1 4590235.5 0 6462038.1 6042032 0 6594847.9 7126626.9 0 7318042.1 0 0 7529271 0 0 7175457.2 0 7551032.8 0 0 5611812.6 2536868.1 5371281.4 5466318.8 6550978.3 5964486.7 7273905.4 6860442.2 4456817.1 5303235.6 0 5548509.3 8995605.5 6634558.3 0 0 5341240.6 5989760 3824426.6 0 5835281.7 6930305.6 3858162.9 8125517.4 4478748.8 0 5907148.2 4486037.1 5971532.3 0 0 0 6986261.7 6548237.3 7649004.6 0 0 0 7578212.2 0 0 0 0 7678161.4 0 7676572.3 7007954.8 0 6278546.9 6675121.7 6135602.5 6354677.7 6604435.6 0 0 6504132.1 5946153.5 6156976.9 0 0 5796401.5 1865776.7 5926829.9 5332793.9 0 0 2461026.5 6584783.1 0 6337468.6 0 5147744.3 0 4597656.9 227.014_53 C15397 6-(2-Chloroallylthio)purine M+H Unique NA 227.014 53 3 227.0337_77.1 2781055.9 5263439.5 2069444.8 2428790 1469988.5 0 174339.2 633784 194842.7 134849.3 4027186.3 592741.5 502509.7 200846.3 242218.3 146729.4 649289.6 1557346.3 2482194.1 0 61592.1 1554395.4 0 3096151.8 373794.2 1267147.7 2388284.9 1142841.7 130731.9 2954882.1 852995.7 852501 2919763 385176 804436 2826123.9 2603770.5 897250.5 202402.6 744110.3 0 165631.9 0 0 420654.1 1328655.8 228766.5 1305667.3 1988292.9 1908876.8 3243714.4 6653895.8 2461192.1 3051185.4 519573.2 495266.2 393197.8 1289274.1 534011.4 1301729.6 687122.7 3107049.8 842611.4 911674.9 984483.6 506384.9 404442 434766.5 1182739.2 637453 3267090.3 558993.6 1012575.2 722166.4 2339562.8 1807331.8 461911.1 367193.4 1218911 486768.6 3046822.3 467458.4 1628812.2 664088.9 769737.3 542633.5 742152 1327048.1 840494.9 464911.5 2381024.2 2054997.4 1237719.7 353159 895366 861073.4 764010.1 3211078.7 4357233.2 3608014.4 5519882.9 3464333.5 3397754.9 508142.5 842035.3 1230807.9 754684.4 746064.2 1000331.3 955977.2 525126.7 849300.4 506982.3 502391 3871642.3 248187.5 1109660.9 4471909.5 771263.9 682370.8 470172.7 1692002.2 507173.1 0 1117261.9 1417708.7 267164.1 611405.3 2414402.9 600014.9 415391.6 2846384.5 534151.9 569782.2 351326.2 1503818.9 622823.8 0 377892.2 1933658.2 476896.4 795146.4 600719.3 2178048.9 597682 588566.2 1730173 2376194.1 4367825 2485716.9 1713949.4 754935.3 0 607851.2 0 404595.3 0 3107790.9 509310 639231.1 427786.3 323773.6 1076131.6 313065.4 636653.1 0 237107.1 716626.5 464088.3 3488692.7 995003.6 665321.9 371625 0 4677962.2 693613.1 1349436 510930.8 503343.4 334141.3 4507707.9 0 0 3921224.1 799246.4 3154009 311043.8 921910.4 718570.1 675247.7 0 2841145.4 547383 1018831.9 439269.4 822575.2 1588329.4 2224983.3 2897972.4 5443439.3 1975759.7 1554839.4 435072 382692.3 641979.3 494999.1 327424.3 1291970.5 288743.5 2556440 601106.7 1288975.7 534455.5 1165968.4 1795990.7 790827.1 545687.9 889008.2 70452.9 365685.2 594864.5 546867.9 2593021 2411015.4 934317.2 466438.5 1442300.4 1993431.9 1455386.5 589542.2 616003.4 718543 1542927.9 1529544.7 490624.1 60456 2216284.7 816428.9 5130559.7 1039092.9 620064.8 969705.2 0 2804616.9 1794870.1 3196526.6 1559262.9 227.0337_77.1 C00644;C01096;C02810;C03657;C06311;C06986;C09951;C10335;C10837;C14093;C16264;C17018;C19230 D-Mannitol 1-phosphate;Sorbitol 6-phosphate;D-Sorbitol 6-phosphate;D-Glucitol 6-phosphate;Alditol 6-phosphate;Hexitol 1-phosphate;14-Dihydroxy-2-naphthoate;14-Dihydroxy-2-naphthoic acid;Galactitol 1-phosphate;L-Galactitol 1-phosphate;D-Galactitol 6-phosphate;Spirodilactone;Maclurin;Droserone;Turgorin;12-Dihydroxy-8-carboxynaphthalene;78-Dihydroxy-1-naphthalenecarboxylic acid;2-Hydroxy-6-oxo-6-(2-carboxyphenyl)-hexa-24-dienoate;14-Dihydroxy-6-naphthoate;Diisopropyl sulfate M+H-2H2O;M+H-2H2O;M+H-2H2O;M+Na;M+H-2H2O;M+Na;M+H-2H2O;M+Na;M+ACN+2H;M+Na;M+H-2H2O;M+Na;M+2Na-H Multiple InChIKey=GACTWZZMVMUKNG-KVTDHHQDSA-N;NA;NA;NA;NA;NA;InChIKey=XNWPXDGRBWJIES-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA 227.0337 77.1 4;4;4;4;4;4;4;4;4;4;4;4;4 227.0452_275.1 2258978.6 1607965.1 1806699.4 1307860.9 416802.8 1662942.3 1051401.4 1981878.7 838998.6 2355771.2 1201703.1 1586012.2 1549130.1 1845844.1 1860390.2 1585842.3 1749598.3 1720124.7 1864656 1637499.4 1787087.1 2097710.2 1501624.2 1882479.9 2393565.7 2110694.5 2039657.6 2849107.5 961987.6 1862677 2228704.1 2237502.2 2213226.8 1673095.6 2257161.4 2498535.3 1290655 2096094.2 1607123.7 1738581.5 2035777.7 1530037 2021410.1 2280081.6 2653562.1 1824588 1795440.1 2466087.6 2259702.3 1585893 2748211.8 1585881.1 1856395.9 1410313.7 1643784.4 2051156.1 2152876.7 2411061.7 1962197.9 1711013.9 2223857.3 2300889.9 2244974.5 2281011.4 2186847.1 2515216 2348728.1 1920844.5 2021348.5 2418795.2 1999065.7 1987018.7 1670803.3 2170667.1 1445682.7 1636660.1 2117268.5 2017981.4 1890155.2 2588993.2 1569326.7 1780660.1 1184485.5 2143470.2 2241348.1 2201582.6 1414314.2 2123693.2 1938696.4 1130123.9 2056947.1 1821113 542716.5 544473.2 2329774.4 2491763.1 1165195.7 1050592.9 2155983.5 1007065.8 1402262.4 793813.7 1873242.7 1978517.9 1841689 1983402.4 1727649.2 2139445.5 2241653.1 2292295.8 1272822.1 1449439.2 1236452.2 1871071.2 1166888.9 2186765 1832862.1 2000879.5 745858.5 2225583.2 1812557.1 2255691.3 1617500.9 1567106.3 1897578.9 1402893.5 754620.5 2126774.6 2086548.8 1733917.2 1514366 2311591.7 2128483.5 2404995.3 1813892.8 2455306.7 2366822.3 1123653.6 1947941.7 2697492.1 2311051.5 2483065.8 1590211.5 2560042 2431097.7 2601675.6 2425179.9 1892389.7 1578217.5 814872 1276477.4 1746830.2 1371580.4 2151341.5 2148950.5 1399667.8 1594574 1934344.1 1978826.2 1590796.2 2081542 1809104 2339229.7 2654210.3 1838416.9 2539485.2 1396312.3 2635317 2719202.3 1999277 1673138.5 1637989.5 3036736.6 1505820.7 2149424.7 1648547.1 2650538.6 1053617.4 2113309.9 2419729.6 2340830.5 2495097.3 2495411.6 2152980.2 2384250.8 1902234.3 1689137.7 1581477 1771928.6 2551076.2 1663455.1 2230404.8 2306103 2105222.9 1498542.6 1573373.8 2058681.9 1305101.3 1094500.5 1073806.7 1250815.4 1564433.6 2292956.2 1805686.3 2430752 2439278.6 1603891.4 2368870 2510831.4 814268.2 1949457.6 1708483.6 1774499.8 2546188 1666534.6 1690134.2 1808955.3 2041741.6 2070590.9 2184585.1 2176788.3 2344944.6 1245033.2 1197863.5 2318013.1 2433762 1860614.2 2599486.7 2009679.3 2241388.4 1583138.8 2080237.4 1368381.2 2203568.9 667827 2546247.4 2182834.2 1674918.5 2389171.7 2239167.7 2959277.7 2094426.5 1516264.2 2305187.1 2495229.8 1981546.7 1899526.4 227.0452_275.1 C01464;C06354;C06711;C06809;C06840;C08052;C08399;C12876;C14460;C16633;C16918 Xanthan;Xanthene;Benzophenone;Diphenyl ketone;Fluoren-9-ol;9-Fluorenol;9-Hydroxyfluorene;Diphenylene carbinol;Acetylcysteine;N-Acetyl-L-cysteine;Aztreonam;Monobactam;Cinoxacin;Carlina oxide;Tiopronin;2-Hydroxyfluorene;Fluoren-2-ol;5-Fluorouridine;Atractylodin M+2Na-H;M+2Na-H;M+2Na-H;M+ACN+Na;M+H+NH4;M+H-2H2O;M+2Na-H;M+ACN+Na;M+2Na-H;M+H-2H2O;M+2Na-H Multiple InChIKey=KCOUXTVJDWNYJS-UHFFFAOYNA-N;InChIKey=RWCCWEUUXYIKHB-UHFFFAOYSA-N;InChIKey=AFMVESZOYKHDBJ-UHFFFAOYSA-N;InChIKey=PWKSKIMOESPYIA-BYPYZUCNSA-N;InChIKey=WZPBZJONDBGPKJ-VEHQQRBSSA-N;InChIKey=VDUWPHTZYNWKRN-UHFFFAOYSA-N;NA;NA;InChIKey=ZDOIAPGLORMKTR-UHFFFAOYSA-N;InChIKey=FHIDNBAQOFJWCA-FTOLQWCVNA-N;NA 227.0452 275.1 4;4;4;4;4;4;4;4;4;4;4 227.0505_60.5 0 4850986 2008034.3 2253539.8 0 0 0 0 0 1469003 0 0 0 0 0 1969186.5 2887285.4 0 0 0 3683612.8 0 0 0 0 0 991918.1 0 0 2151256.8 1378691.5 2131234.2 0 0 1195715.7 2314824.4 0 0 1501093.4 0 0 1799439.5 808192.3 0 1685733.6 0 0 0 1802945.9 0 4967502.1 4373100.8 1920229.2 3754428.3 0 1563705 1497933.3 1330041.7 0 2390195 0 0 0 0 0 0 0 0 0 0 2060099.5 0 496024 1082345.6 4021464.2 2644049.8 0 0 0 0 0 0 0 0 0 2617881.8 0 3305370.9 0 1499261.1 0 251835.1 0 0 0 3278144.5 2571575.7 1518836.9 0 2344078.8 2597035.7 0 0 0 0 0 1110944 0 0 2096859.6 0 0 2236717.5 1811775.1 0 1162073.5 0 0 2681431.5 0 1621167.9 2131712.2 3115186.9 0 0 0 0 1299015.8 0 0 0 1485477.3 1278613.7 0 992661.1 0 0 0 0 1199941.5 1870088.4 2740531 1007332.4 943219.9 2996652.3 0 3718630.9 2381071.7 6157870.2 3172720.2 3423036.7 0 0 0 0 0 757206.8 0 2143813.8 0 0 1588508.3 0 1959800.4 2771542.8 0 2174020.3 1043515.2 0 0 3139237.7 384562.6 0 0 0 0 0 1307187.9 723219.4 0 0 0 0 0 805532.4 0 2800224.2 1537278.5 2622927.2 2582536.9 0 1192223.2 3288105.6 1009314.7 1624529 1828034.5 0 0 3977725.6 3779289.7 0 0 0 0 0 0 0 1673519.6 0 1173505.7 1231736.8 0 0 1018588.5 0 0 3156458.2 0 0 0 0 0 2987130.1 3067060.6 2368302.4 1835099.4 0 0 0 1143038.2 0 1722511.3 496470.8 885354.2 0 0 0 0 0 0 1203277.2 2870920 0 2246315.1 0 2376867.7 0 227.0505_60.5 C08290;C11747;C14531;C18342 Lathyrine;L-Lathyrine;Penicillenic acid;3-Mercapto-N-(5-oxo-4(5H)-oxazolylidene)methyl-valine;Azomycin;2-Nitroimidazole;3-O-Ethyl-L-ascorbic acid;L-Ascorbic acid ethyl ester M+2Na-H;M+H-H2O;2M+H;M+Na Multiple NA;NA;NA;NA 227.0505 60.5 4;4;4;4 227.0637_81.8 0 0 0 0 0 0 0 0 0 0 2755163.8 0 0 0 0 0 0 0 4253124.2 0 0 491595.8 0 1923366.6 0 0 0 855160.8 0 3811605.1 0 0 4744518.4 881715.4 0 4546217.9 524378.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2500902.2 0 2755330.3 0 0 0 0 804007.3 0 0 6541011.3 0 0 2100868.5 0 0 1675726 72626.7 1487583 4143232.9 372345 0 0 0 1429156.9 0 0 0 0 6131166.8 0 0 0 0 0 0 0 0 0 1096020.5 4385433.5 988836.9 0 0 0 0 0 0 1499449.5 1630891.4 0 666726.4 0 0 0 0 0 0 0 390617.2 0 0 0 5944221.8 697185.7 3676440 1824058.4 0 0 0 3973856 0 979361 0 0 0 228845.8 2791025.4 0 817428.5 5598545.6 0 0 0 5349401.5 617415.3 160279.8 0 0 0 0 0 0 0 0 0 3160814.3 2111611.7 0 3559808.3 0 0 1081381.2 0 0 0 0 0 0 0 0 1702882.9 0 1725381.2 0 0 0 1396948.9 0 0 237414 0 0 0 1809544.2 5333131.4 1487364 0 0 4043721.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1043061.7 0 0 0 292022.3 0 5786571.2 0 0 0 0 0 1542644.8 0 991346.9 0 0 0 0 0 0 0 1466531.8 5399984.8 0 0 0 0 0 751681.3 1446203.3 0 0 0 1341306.9 4980486 0 0 0 0 0 0 0 0 227.0637_81.8 C00715;C03066;C03079;C05947;C10217 Pterin;2-Amino-4-oxopteridine;2-Amino-4-hydroxypteridine;3-Hydroxy-L-glutamate;3-Hydroxy-L-glutamic acid;4-Hydroxy-L-glutamate;4-Hydroxy-L-glutamic acid;L-erythro-4-Hydroxyglutamate;Cinchonain 1a M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+2H Multiple InChIKey=HNXQXTQTPAJEJL-UHFFFAOYSA-N;NA;InChIKey=HBDWQSHEVMSFGY-SCQFTWEKSA-L;NA;NA 227.0637 81.8 4;4;4;4;4 227.0638_26.3 0 0 0 0 0 0 0 0 0 0 32166112.1 0 0 0 4677263 0 0 0 1032341.8 0 0 7112957 0 14107657.1 0 0 0 11141830.4 0 977214 0 0 1033985.5 8567226.4 0 3115743.1 1052586.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4315608.5 0 0 18185594.4 0 0 16146045.2 0 0 10720673.8 3061396.5 5841519.7 0 6304873.2 0 0 0 0 0 0 0 0 23688790.1 0 0 0 0 0 0 0 0 0 19252248.2 0 18339734.7 0 0 0 0 0 0 0 730236.7 0 0 0 0 0 0 0 0 0 6676854.1 0 0 0 1202244.1 5110963.1 898581.9 29227836.8 0 0 0 1171916.8 0 0 0 0 0 5550596.4 692282.1 0 25427053.8 684960 0 0 0 11007146.7 5061553.8 9575999.1 0 0 0 0 0 0 0 0 0 728615.8 0 0 804193.8 0 0 19336600 0 0 0 0 0 0 0 0 3050644.2 0 6266338.6 0 0 0 3425560.7 0 0 6968765.9 0 0 0 0 481551.3 6423092.7 0 0 433177.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4064479 0 0 0 19403166.5 0 11344964.9 0 0 0 0 0 8291617.2 0 21430690 0 0 0 0 0 0 0 0 17596985.7 0 0 0 0 0 427108.3 9308042.1 0 0 0 0 0 0 0 0 0 0 0 0 0 227.0638_26.3 C00715;C03066;C03079;C05947;C10217 Pterin;2-Amino-4-oxopteridine;2-Amino-4-hydroxypteridine;3-Hydroxy-L-glutamate;3-Hydroxy-L-glutamic acid;4-Hydroxy-L-glutamate;4-Hydroxy-L-glutamic acid;L-erythro-4-Hydroxyglutamate;Cinchonain 1a M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+2H Multiple InChIKey=HNXQXTQTPAJEJL-UHFFFAOYSA-N;NA;InChIKey=HBDWQSHEVMSFGY-SCQFTWEKSA-L;NA;NA 227.0638 26.3 4;4;4;4;4 227.0792_41.4 5334076.9 2505008.3 0 2238710.5 10941121.2 9319408.3 4722893.2 9134851.6 7151699.6 6748693.4 6769300.5 7876456.8 7872001 9363860.3 10180524.8 5749239.4 7951446.3 15580149.8 8240219.6 6000356.6 5385168.8 19062026 3949214.1 8919958.8 3727580.4 5654679.8 2273875.7 4524113.9 10180630.8 4324599.7 6267827.6 5967771 8631000.1 6699734.1 10672823 5143424.1 7457252.1 6306149.1 5043154.8 7434731.3 8024188.8 4087590.9 6899307.7 8478498.9 7544252.8 9940947.9 6920991.3 9161932.6 101275.5 0 0 0 1643274.4 0 7332809.6 6254345.8 3974082.6 4644875.5 6580484.1 9488750.5 13342254.7 15776651.1 8295422.6 9587019.4 12128232.6 9976508.8 9053609.6 10120854.6 9103854.1 10196262.5 11514216.1 7496375.7 4737652 6889324 0 6411504.8 9175676.9 3907441.5 4459647.7 7500800.3 2562556.8 10538285.7 6849581.2 7152241.6 7415379.1 5522091.7 8094042.1 6542118.3 6056125.4 2813077.2 9828838.9 3409779.3 6908127.4 6218194.3 4678372.8 4440394.7 6975010.4 2491792.5 0 0 2161443 0 0 16567939.2 3967329.2 4317154.3 9466648 6510128.6 5582078.6 8556977 8498401.8 7186267.7 7650537.4 5744955.8 4860838.4 8227063.8 10617439.3 11036231.5 6760734.2 5843054.2 7203268.1 8911493.2 8803973.7 946735 8386631.3 6007015.2 4084585 7146625.4 6132005.8 6276587.1 5966024.8 5274790.4 7241526.4 11449333.1 7046054.2 11680563.1 10569966.3 15578386.7 5852538.4 7585095.2 5973239.6 6191995.6 5959541.4 8669395.1 11675147 12653151.8 1371751 935701.3 0 0 1891198.5 0 6581250.5 3485924.1 9121974.8 11132111.5 5311945.1 6011514.1 3608844.8 9097705.6 8418127.4 7361672.3 4319460.2 6205856.9 12555809 7624155.1 2804145.8 5224150.8 7401834 6813578.3 5891897.7 7785213.8 8493408.5 1521932.4 0 12256757 9168342.5 10022441 9716552.1 9183236.1 11091247.5 6812603.9 7738303.3 6238917.5 11315787.1 10815422.2 5688252.8 4419867 6371345.1 13620605.4 6295354 6578599.9 7706955.9 11976703.4 6446834.3 8776579.2 0 0 0 0 0 0 16844552.9 9775807.9 5628890.4 14727980.3 4251811.8 9007242.5 7069265.9 3132313.1 2904196.2 5478920.4 15398400.9 9385035.1 4569074.2 6482900.5 5328705.8 9300099.6 6839801.6 5428218.7 7605630.5 9048513.4 6836201.2 1184413.9 5558205.4 6433019 6286386.9 9322516.4 5160304.9 6803803.9 9382898.7 4495075 4775444.3 4307380.6 10730646.2 5561602.6 6701391.1 6452233.2 5006299.2 9663904.5 5763145.2 10926519.8 5613744.8 0 0 0 5830764.4 227.0792_41.4 C16365 5-Acetylamino-6-formylamino-3-methyluracil;AFMU M+H Unique NA 227.0792 41.4 3 227.0848_58 2901665.3 0 0 0 5817362.8 6437765.7 660025.7 5662744.7 1119683.2 1923940 4664491 4281629.2 1110615.7 3416300.8 3738999.5 1358244.8 1423304.5 5024560.9 4758547.7 1359855 482735.7 6429795.9 526222.6 0 0 0 0 511194.2 2123909.7 0 0 1059530.5 182943.4 0 6556324.5 0 0 0 4839871.8 748764.5 2257932.6 2623410 924655 3694151.5 1216890 7098696.9 4297086.5 4422987.7 0 0 0 0 0 0 1461480.9 1161754.4 1694988.1 2501671.5 2373625 4661310.9 2834299.7 3748346.9 1621129.4 1148599.9 3676148.9 3204297.7 2359578.2 8491450.5 5253203.3 1994127.8 1299794 1672293.8 491699.8 1746971.4 0 0 4373847.4 1809903.4 2962965.4 1853364.1 1159877.3 7273764.3 3598166.5 6364757.5 898666 1915582.3 7790509.9 689756.5 4630569.9 1981197.1 5509264.5 1124196.8 0 1257365.8 0 1583907.4 1986396.3 0 0 0 0 0 0 0 1752793.8 1146847 1499674.3 7299501.3 6099352.2 2031366 2602981.3 1559761.2 1685904.6 1735944.9 3377986.6 1723862.6 6141567.9 3162442.5 640698.7 3193335.6 5041301.5 1618012.6 835078.5 0 4790997.2 1113196.1 0 3933043 1583148.1 1238867.3 0 3951779.2 1823296.2 1317667.4 2238578.3 2178597.2 6342655.9 7745660.4 2022397.3 2628740.1 2176135.3 0 2398202.8 4687821.2 2130506.6 9676976.6 0 0 0 0 0 0 0 1168694.7 1937618.9 3935135.9 1111721.4 2255452.8 3767772 2090466.9 4825194.5 0 1128339.6 1551128.5 0 0 2512056.8 1718263.5 0 5114774.1 1331835.4 5690564.3 2845190 0 0 8156826.2 3827626.3 1798346.7 0 2657627.1 10063540.8 751342.1 1880255.9 5617834.6 668281.9 0 3102037 2394144.8 1489701.8 3318928 4465639.7 974160.5 1698501.2 1320425.7 1800962.7 1897754.5 5225973.7 0 0 0 0 0 1136597.9 2810125.6 842621.2 0 7555107.9 1147832 7190035.7 973566.2 1432740 5126839.3 0 1694252.9 1416974.4 1427624.2 1457277.1 1191430.9 8102353.8 1504682.8 4800211.4 5924529.5 0 0 1914940.6 4496069.6 0 6411121.5 3872062.9 1151523.8 3635524.8 0 2657461.8 1898936 0 743763.3 0 1773460.1 3022591.4 4229445.9 1591613 2482077.2 1260722.9 0 0 0 0 227.0848_58 C19173;C19342 Cyclopentacdpyrene;Benzoghifluoranthene;213-Benzofluoranthene M+H;M+H Multiple NA;NA 227.0848 58 3;3 227.0889_58.5 0 0 0 0 0 0 0 0 0 1570350.6 0 4600500.6 0 0 1325556.5 1383914.7 0 0 0 0 0 8022121.8 0 0 0 0 0 0 0 0 0 1477646.9 0 2681653 0 864195.9 1433965.9 0 3883574.4 0 2768193.9 0 0 744191.4 1579364.9 1507162.3 2558151.6 3282115.7 0 0 0 0 0 0 0 0 0 0 0 0 0 3718621.6 0 0 0 4207978.5 0 0 0 2932313.2 5895963.8 2201014.2 435152.3 0 0 0 0 0 0 0 0 0 0 473893 0 2878665.4 0 38098.8 3579387.3 1073641.9 0 0 0 0 885969.9 0 0 0 0 0 0 0 0 0 4767059.7 2230217.9 2473264.9 0 0 2642920.7 0 2290709.6 2487923.4 0 2926267.6 607747.9 6559770.9 0 0 0 2449486.4 0 952488 0 83991 0 0 1405408.8 2206515.3 0 0 0 0 0 227808.1 4108617.8 0 234368.1 1522599.1 0 2812820 0 2559753.6 4659.4 0 2486657.7 0 0 830039.4 0 0 0 0 0 0 4114586.3 805529.2 0 4164153.9 0 0 1115525.4 0 2657122.1 0 130220.1 1789759.6 1155287.2 0 0 1227014.7 0 3751561.9 0 0 7646405 0 0 0 0 0 0 0 1085837.1 0 0 0 2805770.4 2451853.7 0 0 1732851.2 0 2159825.8 396812.5 2967565.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2874111.8 0 0 676489.8 0 0 760401.4 0 0 0 0 0 0 0 2982011.2 0 0 6099124.4 3117724.9 2163179.3 0 0 0 2563185.1 0 0 0 0 2057699.8 0 0 0 1976386.9 0 0 0 0 227.0889_58.5 C04586;C04587;C18260 Diethyl (2R3R)-2-methyl-3-hydroxysuccinate;Diethyl (2S3R)-2-methyl-3-hydroxysuccinate;16-Dimethoxypyrene M+Na;M+Na;M+H-2H2O Multiple NA;NA;NA 227.0889 58.5 4;4;4 227.1139_76.9 0 20981306.1 16058626.7 17803861.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21105627.2 22612827.8 2284631.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14141402 14054223 21869460.2 36840667 33879061.5 36185319.7 0 0 0 0 0 0 0 0 1038053.1 0 0 0 0 0 0 0 0 1129032.2 0 0 31740812.3 30246220.4 0 0 0 5658624.1 0 0 853109.6 901642.7 0 0 0 1452902.6 0 971315.8 0 0 0 908094.8 960284.9 0 1700790.4 15869238.3 14467475.6 23920896.7 17929032.7 20695292.3 14962871.8 0 0 0 0 0 0 0 0 0 0 0 0 0 2975443.1 2269446.7 0 0 0 0 0 14169821.9 0 2640915.3 2418612.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2267429.3 33553741.9 31569646.3 52001465.3 25081517.9 42972342 5972743.4 0 0 0 0 0 0 1321103.6 0 0 0 3091089.4 0 0 0 0 0 1188158.7 0 0 0 0 37191779.7 8704915.1 0 4850272.1 0 1342573.9 0 0 0 0 0 1216676.9 0 991952.7 0 0 0 0 0 0 1258962.3 0 0 22225077.8 17420889 20603525.1 30369350.1 13519683.8 19424520.4 0 0 0 0 0 0 0 0 0 0 0 0 6455655 0 0 0 0 0 0 0 37261230.8 27838580.2 0 0 0 364795.2 0 0 0 0 0 0 0 0 2559347 0 0 0 0 0 0 11877045.2 11356812.3 14498493.9 3531763.5 227.1139_76.9 C02571 O-Acetylcarnitine;O-Acetyl-L-carnitine M+Na Unique InChIKey=RDHQFKQIGNGIED-UHFFFAOYSA-N 227.1139 76.9 1 227.1271_37.6 66456304.1 73427601.9 69885934.4 65496692.1 85295769.2 202643733.7 74482247.1 77224349.7 141773269.2 172492276.6 77837447.7 134463412.3 119760512.7 163872642.9 97103637.1 80397166.9 114828575.9 128292211.2 268388727.2 74642830.7 114764249.7 198633533.2 67910043.6 103684261 117922575 66873121.8 70375590.5 293816070 207170085.3 106022276.3 128465125.4 71943959.7 116643680.5 106301815 194993888.8 110561264.5 119940671.3 144226800 131032633.7 124655420.1 117162902.3 129462861.3 106053189.3 68848976.8 145348356.1 151725806.1 61462058.6 98224419 82387262.6 86376987.5 55809177.9 46365315.6 69527982 74587892.3 124083925.5 91541264.6 131037818.2 216435221.3 146118734.9 186017229.2 153647748.7 165267623.5 107877137.8 137386762.8 159260113.1 54498950.9 83835848.1 61616122.1 106103354.1 152661611.7 127996101.9 132002914.3 191460758.5 95455599.3 59973239.3 61516156.7 104014269.4 225871971.5 166351272.9 59381483.1 130933075.3 71012881.8 133353294.7 55950908.6 127009984.9 72251198.2 118370944.2 132236759.1 179199666.8 137158664.2 84440096.4 138819979.6 106875220.2 84610167.8 71496477 166353995.5 117555619.7 81206025.6 72426376.5 45497950.2 50839785.5 70428948.2 66367722.9 226850990.5 122348438.5 148708593.3 171918618.8 177427662.8 84972539.9 146329026.3 239204104.3 109439708.7 235189456.9 103400015.9 95445531 188944488.5 206863390.4 119348673.1 179097176.6 93737734.2 88700393.1 164904664.7 108839012.3 58471372.5 119027009.7 52886734.8 98070212.3 90379107.9 87757133 146319672.2 117831045.4 152991340.5 120477470.6 123550001 119788509.5 160916943.8 151762117.1 40832845.8 93575348.5 80573185.7 147902911.5 186328642.7 77221241 96211093.2 116075860.1 50265956.3 50033054.6 50385838.3 53538425.5 40978856.6 122881802.5 61016629.5 198314818.2 144909628.3 110722323.5 116772370.7 82975718.8 136693841.9 141779682.5 88587740.8 243520910.8 145277364.8 111471698.4 158737473.8 127669422.4 140404765.7 104907479.1 116434233.1 117589541.1 60413907.7 110901549.9 219768773.9 284236953.5 57959643.2 57170534.6 117303535.3 104280323.6 93114892.5 195980494 135177111.7 127974827.3 153991017.6 124276587.6 119073340.4 148484499.1 186865835.4 125949525.9 131798122.3 184391295.5 87840405 134082286 138587647.7 130615162.8 134205824.7 168445557 105350671 35979187.9 22505459.4 35526031.8 68822341.2 50806548.5 56039523.2 101499383.3 194542909.3 136509783.8 162777721.9 181949291.3 144102361.8 175622075.6 182545143.9 87514836.7 80372219.5 182504029.4 101947407.4 95439798.4 124834457.7 137852029.9 251693991.6 121626295.8 149927381.7 72924147.7 174436699.9 66335816 64343983.6 178562133.1 184250983.8 123177164.2 102207280 135986430.6 165141496.1 264868908.4 122353547.4 114149230 148922424 51195362.5 140561286.3 161599209.6 99017780.4 133803054.9 120374536.1 64056364 107112946.2 80643159.3 63133416.5 57180923 60597281.9 78527335.1 227.1271_37.6 C00791 Creatinine;1-Methylglycocyamidine 2M+H Unique InChIKey=DDRJAANPRJIHGJ-UHFFFAOYSA-N 227.1271 37.6 1 227.139_31.7 1874032.6 0 712729.4 1571268.6 0 0 0 1140555.8 0 1615476.8 0 0 0 0 994613.8 0 0 0 0 0 0 1086336.2 0 0 0 652600.4 0 0 1346057.8 0 0 3847520.1 2671237.2 763691.5 0 1237863.4 0 0 0 941863.1 0 1859392.7 4228699.2 2782086.6 1408793.3 1342948.6 0 0 1004161.5 581945.3 712647.5 0 1477698 0 0 759361.8 0 0 0 2406608.3 2070326.2 0 1026278.5 0 0 1689283.9 1056209.3 0 547999.5 0 0 0 798644.8 0 0 0 0 0 0 1948705.5 1123355 0 0 0 848845 1515250.3 1606201.5 1169872.1 3843954.2 0 0 827187.2 740930.4 0 0 0 0 1509602.3 5095261.6 1373882.9 1862834.6 0 1343673.9 0 0 0 0 0 0 2814155.1 0 1576295.4 0 0 847684.7 1317845.9 0 579495.7 0 0 0 0 1629798.7 2716798.7 1492151.9 0 0 0 862304.4 0 0 0 1743631.4 1419699.4 540983.8 0 0 0 0 0 0 715842 0 1480277 0 0 3396526.1 0 5024253 3593672.3 2385159.8 1223981.9 0 764154.6 0 0 0 0 0 1185631.9 0 688671.4 0 0 1023935.5 5697042.8 1122079.6 1357434.9 0 0 0 0 0 0 0 0 0 943255.3 0 1529223.6 0 0 1367319.6 0 0 0 0 1510086.8 2224309.8 0 0 1249705 0 1143022.6 2362164 1324676.2 0 0 1238229.2 526425.9 0 0 0 1398632.6 0 0 0 3638595.5 0 0 1238142.9 1043927.5 0 0 822660.9 1665771 0 0 0 0 0 0 1494781.7 0 1209986.2 0 0 1421006.4 501483.3 1115817.2 0 4278490.3 0 1908485.3 0 0 0 0 0 0 1121294.4 2048093.2 0 726033.1 0 0 1243783.7 227.139_31.7 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 227.139 31.7 3;3 227.1642_226.9 1876214.5 1217543.2 1487659.8 1477847.4 1002540.7 1064133.8 1188524.7 669536.2 1659822.2 878042.5 1323718.1 711803.7 808767.6 1115549.1 1145266.8 672788.5 793048.2 613441.1 355345.2 642103.3 612581.3 893260.7 1331452.8 1690005.2 1343162.9 691962 1095354.7 595891.9 389768.2 1343356.7 1144950.4 756454.3 1176072.4 993629.4 1431733.1 942945.4 909642.9 902567.9 1206624.8 577765 780746.3 919936.6 1458164.7 809202.2 882969.5 1502685.7 1028543.1 906795 1370982.5 895661.6 968741 1057588.3 1197447.6 865161.5 574228 719529.1 421657 776836.3 1186318.8 1281045.2 1186953.3 1070262 845710.6 1615162.5 1210315.9 1005618.7 717756.4 1353453.8 1489702.5 946453.4 1302861.9 875432 1668991.2 1393097.6 1406087.5 1375192.5 492577.2 697223 1677801.9 733307.7 805309 1071097.4 758615.7 1281674 319484.3 1159513.3 299622.1 967468.9 866556.1 895436.1 1098364 678427.8 1159558 673867.5 929256.4 929513.5 717220.4 1269285.9 1476091.2 1361397.5 1393440.9 1469084 1033871.6 953021.1 1615580.2 972706.2 1305532.9 1153977.2 791167.4 1015975.1 1462194.6 1158101.5 1513814.1 590926.2 938277.2 1016933 394066.5 603073.8 1016139.4 1340787.7 822890.9 788379.3 960183.1 1079511.4 795508.3 1306722.5 1360742 697175.9 1389015.4 910417.4 628467.9 510214.9 661962.3 621767.7 900771.4 406290.9 1023678.2 932965.8 693256.8 840494.3 1190074.3 1058810.5 1224981.8 805081.3 1079932.3 419875.4 1138865.9 1871830.9 1715233.6 687383.3 1641685.4 779956.4 0 1170863.1 639775.1 373067.9 1278763.7 1046124.8 676046.4 918332.7 349282.2 1071105.3 798686.2 1843478.8 1590958.8 1116445.6 1434593 842328 919098.2 1378656.8 681921.5 694916 852172.3 881366.9 1339743.6 890244.9 379458.1 1314789.1 1095195.6 1105428.9 866006.6 1141889 1021504.1 814940.5 1144345 767249.6 542975.8 656556.6 1118056.2 1068027.1 1190524.5 1843662.7 1002584.9 1329791.6 891628.5 1084754.1 1167651.2 955668 1481046.3 1427284 1351888.8 1381789 887007.8 754910.2 740595.7 1199132.3 1312387.1 817495.9 639402.5 673924.8 502394.3 1594819.3 543542.2 1094205.9 1022176 869512.7 1220922 802554 1040487.7 865995.9 990568.3 1125780.4 2288606.2 1320750.5 1050659.7 283155.3 1484384.9 1287120 1356470.6 1201695 1167260.7 848378.9 802205.1 714071.7 1073629.9 1007878.4 1072429.6 1217684.5 891389.8 921679.7 1055901.5 416786.4 848618.4 1021804.9 624134.2 1010787.6 1165885.2 227.1642_226.9 - - - - - 227.1642 226.9 4 227.1643_19.7 993186.3 0 3439411.5 2709892.6 2885061.9 1231220.5 1084535 0 1766865.1 0 1064154.1 0 1666769.8 0 0 1611198.7 1436113.5 0 488338.5 0 0 3835642.6 940592.7 2614700.2 0 2839079.5 3320623.6 1910056.5 0 0 1449491.6 0 0 0 0 1894016.5 2193148 1447272.6 1721894.2 0 49998971.4 301794.6 0 205249.3 6703842.1 13997801.8 326083.6 13703.6 2169997.2 2473229.1 0 0 4963833.7 4056160.7 0 0 3642619.2 461657.9 2651272.2 7697130.6 692276.5 2481279.6 0 2298534.7 882386.3 0 0 0 0 5791236.6 0 204168.9 1925854.3 2821437.4 6571367.1 7744266.2 3306274.9 1892582.4 154400.4 153425.8 0 8020446.4 92739.3 1522001.1 5224613.7 0 0 1267423.8 7620749.4 5259654.3 4437163.9 0 269892.4 2019940.7 1025904.7 256495 0 4457142.7 6028588.1 0 0 6388363.7 5133395.4 462034.5 0 0 382289.1 103825.5 0 0 2085555.4 499664 1132303.5 9248604.7 3666642.8 0 235560.3 0 7842287.7 303986.6 537450.5 16584230.8 2739434.3 5012056.5 0 1722180.2 0 4249690 2627666.6 0 853739.2 0 0 388709.1 1582734.8 785740.2 392468.6 0 2319016.9 1134347.5 1835877.6 0 7636706.9 5919962.6 0 19944.8 8417844 5738351.5 0 1078990 1896845.3 2668248.7 54993711.3 1003844.8 936935.3 2099272.6 914828.8 2688608.1 973370.9 2561506.1 902780.1 843155.7 1047247.2 1372652.7 923433.5 872825.2 904954.5 862301.4 1661413.7 1850358.6 1105425.5 2762821.8 1849530.9 2728549.2 2645745 3784702 938863.7 936229.8 975972.4 1086922.5 1510369.3 1047196.1 903523.2 1139602.6 1040619.9 979486.6 1790686.1 1564883.3 1150675.6 933099.4 1531436.9 979291.6 939096.1 1124673.8 966653.1 1556906 920703.8 2094109.2 972516.7 1290602.7 5700057.4 6244235.8 6867424.1 0 0 2490007.8 24290014.4 623779.5 0 0 3617072.8 2240411.2 6511181.1 47838 1124931.5 3277419.8 0 0 1475771.6 0 0 2010780.4 4778376.8 5379377.9 0 3958382.1 12480509.1 1841785.6 0 1816887.4 0 0 1011241.2 0 0 0 1589094.2 2710371.8 0 0 0 0 0 7141984 6969737.8 3067311.7 1572871.1 227.1643_19.7 - - - - - 227.1643 19.7 4 227.1754_29.3 8213399.7 1473493.3 2044872.9 3348808.5 2656441.4 2226150.9 2130526.4 9439375.1 2189591.9 11612949.6 6256059.1 3346391.8 3090483.7 4699271.1 6867641.7 2516703.3 2859294.3 4390447.1 22237969.6 4836603.5 11503181.7 5564424.9 3284389.7 5856535.5 3747720.4 2665783.6 3406183.1 20239565.3 3234141.6 6168930.3 4509879 7428049.9 12177172.3 17347127.4 2653390.2 10274599.3 7551413.5 3591915 4328500 5530717.4 1862496.7 6580876 7110186 5522888 14121919.8 5371571.3 4373588.3 4968992.5 2539929.8 2893507.2 2965416.1 554130.7 1742583.1 2079450.3 5361519.1 2076028.7 6451713.3 2519699.4 2384007.3 5987185.7 2274608 13363044 1147174.8 3601784.2 1506648.2 7634594.9 2502184.3 10565852.6 8897750.5 8759105 13084668.7 6556020.8 4512739.5 7764129.9 3044750.9 1961639 5584293.9 5440646.7 4552604.6 4284398.3 8764071.1 3375540.8 1270897.8 5931994.7 6408379.6 5495792.5 6937897.7 4448825.2 10411516.4 7230376.6 6698391.7 13317512.1 11852991.6 5560024 7352807.2 9438317.4 21202769.6 2645295.9 182297.6 4250749.1 3083717 2489950.2 2510319.7 4822669.3 7497711.1 8295443.5 5563091.9 4447744.6 6773373.8 2952140 5703480.9 3547369.4 3293160.9 6086246.3 18342551.9 5868416.4 8859588.5 10602254.2 4891099.8 7573438.9 25850547.1 10877917.1 5774026.2 2467263.5 11387609.5 6794720.1 2182758.5 9820597.1 15081292.4 1504618.8 3611402.7 11087166.1 3644692 4291464.6 4453199.2 12359061.5 3618165.4 1057818.5 4548921.8 7766545.3 3464886.6 5702489.4 9808701.5 4699793.9 3336969.1 1768006.6 1484673.9 1370704.2 2806603.4 2624460.5 3110681.1 3177796 4123781.2 6085495.2 2889290 3703345.9 4553629.6 5072479.2 5087250.6 4497652.4 5765091.6 3096460.6 4110958.2 8262994.8 7827659.1 8206221.3 5678396.6 4559080.5 6676151.4 4219479.5 6599270.9 4431171.1 5949876.9 2445487.3 3735683.1 11883900.9 5690774.5 4701142.7 7706118.4 4953144.3 8649800 11073652.2 5398632.4 6914506.6 28799267.8 5811983.4 7792421.8 8742620.2 7693802.3 4921703.6 5078757.8 4778631.9 4797458 26432650.2 5497669.6 3848019.3 2959888.1 2488311.9 4659481.7 2851783 2289624.8 2304806.3 5339467.6 2299363.8 4866068.8 5939614 4055846.3 6388575.9 5331448.7 4378686.2 3826569.2 4382164.8 28859656.7 4098882.2 10723578.7 4611824.6 11002360.5 6986461.1 5798531.1 3870890.8 5087094.8 5624179.3 730330.2 2881365.4 5219139.2 3871263.8 8894839.4 10677049.2 10182060.5 7494269.9 7976981.1 8909419.9 6261972.5 10961070 383888.1 6925954 16400075 6084829.9 8831815.2 4650515.5 4984740.1 2233994.5 2424513.2 1956683.6 2470650.3 2991316.8 9256371.8 227.1754_29.3 C04277;C20514 18-Diazacyclotetradecane-29-dione;Cyclo(L-leucyl-L-leucyl);(3S6S)-36-Diisobutylpiperazine-25-dione M+H;M+H Multiple NA;NA 227.1754 29.3 3;3 227.1755_108.4 1214914 1239528 942548.6 576431.8 1537108.9 1308600 666413.1 1249024.9 664945.8 1688062 1170218.6 677092 1340995.7 621943.4 1265806.2 600527.7 1587987.2 642827.7 1276602.2 983916.7 1351696.5 1142285.7 1045507.1 823536.2 1321347.8 807594.2 729710.8 1192137.2 474219.3 784687.1 827572 894875.9 1065907 1250336.9 846797.1 722742.3 981383.4 1222753.5 994175.4 1022848.2 1549155.4 1197430.6 970104 1262718.1 902261.2 678086.6 1467769 477908.5 567549 420354.3 975746.5 1024384.6 422170.2 2195692.6 1025521.3 682428.9 708143.8 1029656.3 681248.8 705958.6 737045.8 875280.2 708695.3 1057319.1 850570.5 1263772.6 796774.4 814785 963962 848243.7 871175.5 679124.2 842624.3 925779.4 1559488.2 1145094.6 1181541.2 553945.9 1335840 690127.1 812709.6 1195324.7 913323.5 818771.6 1211870.9 924532.1 932023.8 958188.2 1210767.3 1482830.3 1315060.7 1159439.5 1055931.7 914862.7 1317637.9 770094.3 714769.6 500149.5 719153.1 1786358.7 417933.4 1249696.9 509201.6 917887.5 998252.7 920330.1 570350.2 1109752.3 1196053.9 733576.9 997525.8 1064997.3 687758.2 888757.2 866847.8 762365.4 895353.4 844883.5 951020.5 1198972.4 1308440.6 571429.4 1171120.6 715736.7 1066863.6 1189057.7 726664 913690.1 1466351.3 729557.9 704014.1 922315.3 1280109.5 1238852.3 1169205 1401404.6 1257101.3 1601899.4 847919.3 904889.6 877544.2 566636.6 1264375.8 1231894.7 1034331.5 841440.1 1064847.8 1532480.4 2261498.3 633203.9 376096 556535.7 720654.7 951134.2 825336.7 884135.1 581528.7 1427930 1075529.7 625431.5 899286 719338.1 808180 997595.5 444199.6 938199.9 1073594.4 975052 890216.3 801027.5 820848.5 1221893.2 709853.7 979616.3 409440.5 1254326.6 1128701.4 985885.3 1078847.5 1219416.4 1257876.6 1229571.4 720564.2 1406501.2 1284212.3 1262087.5 783221.6 1209651.3 1069925.7 1546079.6 1143301.9 1592133.8 1550281.5 963378 1378968.5 1249082.1 1257625.3 1867162 788610.4 1506542.7 697929.3 667934 1028426.9 657277 928303.1 941804.2 979491.3 1006181.4 1086193.6 1472718.6 868014.2 569650.3 619647 1284768.8 1097066 1173500.5 843216.1 1246642.7 409697.9 1414649.1 1041954.1 645227 1514083.8 557569.7 828643.9 733714.6 819468.2 1619310.3 752881.5 1353445.3 864340.2 1274353.4 1110823.6 976511.3 945197.1 1241195.5 809046.9 783686.5 1382397.5 1518610.7 1077913.5 1024717.3 1569172.3 550928.7 910485.1 1044354.7 1111744.8 227.1755_108.4 C04277;C20514 18-Diazacyclotetradecane-29-dione;Cyclo(L-leucyl-L-leucyl);(3S6S)-36-Diisobutylpiperazine-25-dione M+H;M+H Multiple NA;NA 227.1755 108.4 3;3 227.2006_222.9 1357717.4 1344665.1 1528270.2 1030173.1 802942.1 1205861.3 628453.3 1784297.5 571183.9 1881557.8 1169736.8 1579997.7 1252691.4 1097293.9 475055.5 953192.6 1631130.9 1000067.9 824641.5 1316757.8 1225226.8 335611.7 1520253.8 1135592.8 811085.1 1258513.7 762444 840854.8 1084145.3 725849.2 368636.3 951058.9 529744.4 1091773.2 1123574.9 1775125.3 1161200.1 1071941.4 1250129.8 598712.7 1165615.4 1313113.7 1141344.1 988696.4 1284977.1 1587503.5 2335698.1 1526466.3 1263247.7 1217659.3 1785439.8 1398637.5 1692922.5 0 1015346.1 1188733.9 1175219.7 1218484.8 800158.5 1798579 557716.5 1096206.8 1190984.2 1478875.3 1457455.8 1366777.5 968285.9 907195.4 579792 671710.3 2068099.4 906352.7 1293031.2 1712819.1 1250049.1 1131141.4 718190.2 1545380.8 1254872.9 1180212.2 1180661.9 735228 1534112.3 1137493.1 1370939.7 542562.2 683754.3 1023923.8 883822 808285.2 686693.7 1093340.1 1041022.5 1014719.9 698481.5 374717.8 2134356 1161729.1 1565679.9 1952218.9 1638496.9 1224889.3 1989093.5 588219.2 1484664.6 1286530.3 1163269.5 684842.3 1703063.9 1274683.6 1017802.4 1017162 429957 1158117.9 1114131.8 1172236.7 707024.4 995520.8 580921.6 1217803 922018.1 1038027.7 1124252.7 723540.6 827915.5 838727.3 547382.8 1417677.7 1078077.1 488703.3 1503628.4 1226393.5 1177918.8 795978.9 1470028 1475191.4 1054794.1 740400.7 969755.2 649228.4 1945156.2 1115801.7 1033800.9 1149336 1448614.7 715271.7 1861011.1 2295352.8 1324999.2 1417536.3 1680073.5 1064688.2 490219 1796562.8 1340229.9 686568.1 1423998.5 1397389.2 991005.5 1242344.7 1247959.7 883626.7 968562.9 1031745 727600.2 1526006.9 553854.3 1148264.1 1454867.8 407347.3 1048689.6 1009513.5 591516.4 1491308.6 606197.8 1310736.6 811549.7 1131444 781595.3 664405.9 849615.1 1305918.2 1176592.5 1972197 1066869.2 1115275.7 1040368.1 893487.5 767327.1 1381402.2 1140214.9 1158275.7 2146105.8 1105481.3 917676.1 834496 1679468 785465.2 2076836.2 2294300.2 1654225.2 1376070.7 1149884.7 724123.2 432664.4 568868.7 887228.5 706394.7 814061.7 1395538.1 277755.9 1911100.3 335217.5 922820.8 1049574.2 1617060.8 1031161.4 1157078.1 1264349 1321064.2 1263196.8 1809005.3 1447472.4 1482172 1314543.7 989629.1 1616450.7 598853.4 1075490.6 1163148.9 1204505.1 985206.6 908277.9 1096133.6 947111.5 1430497.3 854497.8 1022725.8 885973.1 746779.8 884982.6 1755412.5 1163794.5 1002358.8 1341275.8 1335505.6 1475509.2 227.2006_222.9 C08322 Myristoleic acid;(9Z)-Tetradecenoic acid;9-Tetradecenoic acid;(Z)-Tetradec-9-enoic acid M+H Multiple YWWVWXASSLXJHU-WAYWQWQTSA-N 227.2006 222.9 3 227.2006_23.5 1281398.1 3456756.2 102102.6 211960.4 2829889.6 3346686.9 1387982.1 1672279.7 2998485.6 5512363.6 3308246.3 2985392.1 1533627 2238306.4 1673297.9 1892131.6 1763563.4 4440220.6 4123295.9 3943138.4 5623853.7 3518929.5 537009 2087835.9 3576345.8 88900.1 69877.4 3399265.6 3000310.1 3643648.5 1760151.7 2047851.5 3993948.6 2963752 1143221.7 1448819.1 3366483.1 3334993.5 3198124.9 2837123.9 2003641.4 3125172.4 3572452 2732140.3 3280564.8 1556264.1 2684599.1 4474925.7 0 66510.6 45354.5 336233.5 307858.1 0 3426443.3 2736432.3 3348393.1 2357290.3 210593.4 2416258.9 2531946.8 4657559.4 1369776.8 2595613.2 3720641.4 4611394.6 1772834.1 1459573.3 2776237.4 4216419.6 5405426.9 4122766 1032932.4 1899688.6 367211.3 188652 844082.1 1086457.1 3656706.3 3700002.5 2197467.1 2632284.9 3495680 2330854.7 2303639.2 1610940.3 3696125.6 1993845.3 3203545.2 2062793.5 2077932.2 2540272 2933675.4 1327818.2 3406109.5 3909331.4 3568146.7 305797.3 210659.8 506644.9 248666.4 232850.2 151297 1527558.7 4020216.6 1154455.9 3422066.4 4621351.8 4621585.1 3131698.2 2915295.9 3329006 3977531.1 2581549.1 3671012 890347.8 4174311.3 2562589.2 3174497 3801805.6 1433845.7 4654552.3 3546190.2 116343 2728692.9 3786259.2 1916521.1 2747963.8 1553146.9 2124410.4 1604390.7 5395981.4 3683612.7 4379654.6 2459722.8 1771456.6 1901691.5 502020.1 3771349.8 3536882.3 1095791.4 2843781.9 1557411.4 1250603.6 2432405.5 2490209.1 51987.5 2659524.7 178176.7 899366.5 1065028 937694.6 2004589.9 821664.7 1725086.8 2252754.8 2498270.2 2698380 2351611.6 3398637.3 2626728.7 2533541.8 2641385.5 3008397.6 2273612 2423664.6 2710942.4 2213333.8 8327626.8 2265425.8 2092805.9 1565760.4 2309176.7 883768.2 849903.1 2162976.3 3613380.8 2751077.8 3399091 2299629.7 8743250.1 2149552 2280491.3 2779633.7 2332190.5 2421211 2421722.8 1566489.5 1006916.6 3021928.6 2542490.4 2147172.5 3574232.4 2981284.8 3261271.6 2478593 864682.7 939211.5 954466.7 368932.4 290692.1 212726.1 2742048.6 5017496.9 3313514.4 2971005.7 4764135.2 2176872.2 1094956.3 2620177.9 2561659.8 3530982.9 3098547.1 2764045.2 3442031.2 1263317.7 6014107.8 2499846.9 2533642.3 4488138.7 3645911.4 2662949.4 341778.2 218071 4501695.7 3315647.1 2372765.6 2307239.8 3304456.2 2261570.5 2920329.3 2775324.8 2008546.3 2999948.9 654006.4 2423263.1 1313532.5 3812050.1 2304976.7 3556318 1333453.3 3778609.3 1450373.8 254157.7 77491.9 315652.1 1913220.9 227.2006_23.5 C08322 Myristoleic acid;(9Z)-Tetradecenoic acid;9-Tetradecenoic acid;(Z)-Tetradec-9-enoic acid M+H Multiple YWWVWXASSLXJHU-WAYWQWQTSA-N 227.2006 23.5 3 227.5186_117.6 0 8036147.8 4181754.2 5880574 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2435355.9 0 0 0 7375051.5 7642149.6 0 0 0 2112420.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6586018.5 5062552.8 7389625.3 12538531.2 5631370.1 6113222.4 0 0 0 0 0 0 0 0 885052.9 3422300.5 0 0 0 0 0 0 0 0 0 0 7263052.7 7210156 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2245118.3 5045982.9 0 0 7687128.5 0 6408440.1 6480304.9 6409134.8 8688681.7 7199648.4 8911168.4 0 3136247.6 0 0 0 2541875.3 3639119.5 3653124 2683755.6 0 5873403.9 2781824.1 0 0 2959790.2 0 0 2680490.4 0 2963249.4 8779531.5 0 3361982.6 0 0 0 7003946 3021820.4 4132240.9 0 4017434 0 3885462.9 3070263.4 0 4242341.9 0 3934073.6 0 6807552 2916603.3 4030188.3 4327295.1 12634236 11688405.1 6511460.8 7456734.3 4361561.8 3235391.9 0 2434640.5 0 8145993.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8602371.1 3980640.3 0 0 4199097 0 0 0 0 0 0 2444025.1 0 0 8068882.7 0 0 1997942.6 0 0 0 2823682.7 2031617.1 10335454.2 8234343.6 6557867.5 8584114.1 9151992.9 8346276.4 0 0 0 0 1422370.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7936653.4 7667312.5 0 0 0 0 0 4400432.6 8960053.3 4041091 0 0 0 1750671.8 4984341.1 4840144 0 2788244.5 2284627.3 3537639.1 1459935.6 6257508.8 5725139.5 5998480.9 4175458.6 227.5186_117.6 - - - - - 227.5186 117.6 4 227.5562_101.7 1785239.7 0 0 0 2114074.4 1318000.4 631803.4 989685.5 1095033.2 621574.8 509084.5 731787 1285626.2 1092716.3 535641.5 804178.6 667917.4 1518507.2 0 627309.9 922329 815644.1 2661385.6 718459.2 1100049.9 0 0 1121395.5 373201.8 959173.3 933289.3 934474.5 541891.9 979102.7 775828 1451265.1 1021087.7 1071583.2 409770.2 1203154.3 443738.3 737659.5 783264 1075292.6 443600.2 233562.3 770873.4 1237168.5 0 0 0 0 0 0 0 618744.6 533980.1 515027.8 1372137.5 966276.2 574018 548336.1 1050369.8 834253.2 707262.4 951151.3 1007666 1738522 1392921.3 455591.7 714682.9 396593.6 676957 1659849.2 0 0 582734.7 907335.9 970514.7 1430106.5 1113544.9 1851531.7 2449015.3 1476055.6 566552.2 1147245.7 699515.3 655300.7 228752.9 1175975.2 1131542.8 419674.2 638144.6 1103378.1 987034.8 514987.9 424749.1 0 0 0 0 0 0 0 711266.2 609870.7 980049.7 204567.5 559905.8 1456521.7 1647568.4 1837677.6 887572.7 899118.1 322006.5 1166922.9 1018105.1 876651.3 737174.8 1333512.5 288062 0 0 0 324362.5 546083 1345863.5 1626056.5 856502.4 1309587.5 788319.1 1470441.6 0 818585.8 522605.3 0 557180.9 0 0 803233.1 0 0 857795 1066527.9 1162346.3 0 0 0 0 0 0 0 0 0 1332744.4 0 701999.8 1141581.8 704464.7 1215436.1 691836.8 0 965677 787868.8 0 760714.4 906786.1 699120.7 0 596307.2 1013002.3 1018806.6 1101962.7 0 0 1032560.4 888780 776606.1 629199.5 1307080 1117213.9 816181.5 3483333.9 866525.5 988539.4 788264.9 602646.9 0 862525.3 0 717211.1 961868.1 677649.8 0 0 0 0 0 0 0 0 0 666126.9 972002.3 990867.6 668371.4 1301213 817121.6 729449.5 664442.8 568044.8 1392086.4 599585 831041.9 1002550 947692.7 913033.4 1077660.2 1007070.4 1544196.3 995070.2 922319.4 0 0 944948.1 268569.9 1036501.3 1227185.2 191613 0 1107284.3 0 816262.4 478256.2 0 932540.1 841190.3 1216159.6 829015.6 2370006 0 0 546330.8 0 0 0 1664621.5 227.5562_101.7 C13852;C18453 Sipatrigine;BW619C89;Bispyribac-sodium M+2ACN+2H;M+2H Multiple NA;NA 227.5562 101.7 4;4 227.9443_62.2 2527851 4342229.9 0 0 3052184.2 3624571 3941035.4 2697216.4 4132027.2 6642061.1 3515940.3 2255708.1 4074021.6 3907651.7 2758504.2 3875385.2 2718081.6 4837681.8 3834689 4676238.3 3349316.3 2450868.2 3642976.5 3317992.4 4005185.9 0 9100858.9 2312317.4 3143716.9 4948499.1 2476805.4 4235314.9 3283379 2936939.9 4919574.3 2897213.2 2820769.3 3422519.8 2908636.1 3985879.5 2843863.5 3530659.7 3180815 3267436.9 3378924.7 3218705.2 3640519.9 3192110.6 7684763.8 0 0 2677787.5 0 0 3002133.1 4549794.7 3190430.6 4416112.4 4431289.5 4093060.5 4501443.8 3789629.1 5331258.8 2679639.9 3727342.5 4884715.6 4744878.3 2417170.5 5392534.5 5233102.3 2556502.6 2082382.9 2062777.8 5375214 0 0 2712348.3 2219667.7 3281330.8 5521478.4 2862428.7 5204149.7 7353327.1 3942483.7 4201756.3 3544522 4632917 3677964 3873177.1 2030950.7 3190878.4 2244138.2 1226846.8 5330356.4 3157514.4 2353104.2 4127671.4 0 0 0 1922923.9 0 0 3937492.2 7323010.1 5051530.9 3193264.7 4454328.1 3471363.5 6049363.8 3315925.8 3802829.3 3506269.4 2590018.8 4891228.5 4250848.5 3199140.7 1741783.5 3445969.7 3809438.4 2860536.6 2692891.7 4482862.6 0 4126039.7 4076977.2 6664733 3348417.2 2901337.5 3221218.7 3653099.4 3448606.4 3833303 3816187.4 3743344.9 2747271.9 2630999.7 0 3498350.3 1479480.1 1949675.9 5230555.3 2912542.5 2004367.5 3164838.2 5645583.9 1442603.8 5252336.8 0 3403021.6 0 0 3357200.9 1937143.4 4557623.1 3414978.2 2951676.3 2172571.4 903046.6 5573029.8 4388001.6 4522189.5 1859663.2 3183366 5625049.8 5257787.7 2702028.3 4562743.4 2594184.8 3525622.5 2164145.4 3384181.2 3588454.3 0 0 2363694.4 3738866.1 5013165.9 3649389 5379956.6 4261623.8 2390007.9 4104736.6 3583916.7 4603774 3597531.6 3461153.3 1678072.9 3243955.6 4167584.4 3180104.4 3227384 2437230.3 6877440.3 4686012.8 3832187.4 0 0 0 0 0 0 4583173.5 4745334.1 3314310.7 4320605.7 5740339.9 3648586.4 2919943.1 2175934.6 3778072.9 4960789.4 5920191.8 3425060.9 3013087.8 4569423.8 2373029 4430842.2 3604444.4 3136416.3 4263920.1 5717403.9 0 0 3020449.1 5286014.8 2815139.6 3529465.1 2424084.9 6081874.9 4514461 2270871.7 2451670.8 2613350.1 0 2346108 2579936.3 3601964.2 2340615.8 3657446.8 3594438.3 4686748.8 3046233.5 0 0 0 1303957.7 227.9443_62.2 C18107;C18108;C18109;C18110 123478-Hexachlorodibenzofuran;123478-HxCDF;PCDF 118;123789-Hexachlorodibenzofuran;123789-HxCDF;PCDF 124;123678-Hexachlorodibenzofuran;123678-HxCDF;PCDF 121;234678-Hexachlorodibenzofuran;234678-HxCDF;PCDF 130 M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H Multiple NA;NA;NA;NA 227.9443 62.2 4;4;4;4 227.9549_65.8 88715837.8 83897564.4 86559281.7 89550870.9 80058762.4 82463008.4 87360009 96495990.4 92659222.7 87927884.4 94920195.6 98297569.1 84481953.6 90181875.8 92258111.3 85167014.6 81267008 87453559 95660181 91605316.8 107430940.6 84284048.3 79436911.5 94687378 87212516.7 95686489 84442179.3 93566519.8 101170501.6 84305418.2 92724827.1 79650178 98772914.6 92637270.4 94169384.2 97679324.8 98303137.7 96246846.3 89847710.3 87910941.6 93779042.2 84475247.7 88320229.8 85940370.6 99103193.2 95955161.2 93532702.8 84586738.9 88084276 88885986.4 90215169.6 86053280.5 104312645.5 96854340.1 94703570.5 84073745.8 92884526.3 97203894.8 81367332.6 92402332.2 90862295.8 89736217.4 89851624.6 90470517.9 91855229.3 97375264.5 82484839.8 88725675.3 94374322.2 102890135.1 88254103.4 89126190.6 90084138.5 94513937.2 96190246.5 97121736.8 90068567.2 95718373.7 91999158.7 94212502.3 94877795.6 98028680.3 106667244.6 87948901.6 88444943.9 86550468.3 89442478.6 88406226.8 92030172.2 84880406.4 86019082.5 87538106 83929634.4 80382401.7 85063779.1 88888490.2 90988844.4 82297096.1 81227447.5 84534037.2 84440632.7 87649002.4 84836264.2 90301987 89660398.8 90006074.7 94398639.7 92386493.5 84938000.7 92204270.6 93327260 92556936.7 98195627 89952386.4 91215546.7 89920757.1 94687040.1 91735787.6 91376993.4 90093873.2 88752276.2 96791623.2 89263998.3 88448143.4 93479936.2 89887439.1 75216110.5 91377214.6 91560322.7 89902303.5 89774394 91750673.1 94945090.3 96365770.1 91448037.2 92742681.2 92501624.8 55075495.4 93224105.7 91228274.1 93276863.2 94374038.6 90627849.9 89290798.3 94967432 97426518.1 95095824.3 93654056.9 100316120.8 83612529.3 90725775.4 74339752.6 85172636.1 93773876.4 79818060.6 86758460.8 84881446.5 89777626.6 87159335.1 89671655.1 90380723.5 90910592.8 87450760 93375031.7 90082773 101451373.4 93394441.9 94527836.6 96059065 90635713.9 91999018.8 95130396.3 92546824.7 91422573.5 77911748.9 93699802.5 92429276.7 96596472.8 97078134 94729434.9 95776213.5 96768865.9 90687242.2 92700999.6 95706253 93547750.6 98559995 94400374 96878288 89282106.5 92199002.2 92410304.6 94467951.9 91624558.1 95689672 93578710.7 91049566.9 63022360 87124279.1 89504106.4 88543359 84982251.2 96479717 88012961.4 95191971.8 96490168.9 89029808.1 97643799.5 97870358 96825449.3 95484887.2 91904138 90117686.1 95246751.8 94470347.5 92672414.1 97036522.7 94899859.3 91443613.4 96912796.9 92993507.8 90233648.9 87949882.8 92244629 92801505.5 93242068.4 91530467.8 92412936.9 91043492.2 94810130.5 92067918.3 87845535.5 92867604.3 89458549.5 54637037.7 92994919 90012754.3 92156688.5 94995385.6 89733042 90598303.6 86275269.9 90926239.8 85284479.7 83994633.9 81401183.8 88812197.2 227.9549_65.8 - - - - - 227.9549 65.8 4 227.9758_117.7 2794161 4226221.5 5459364 5003203.4 1607871.9 1976091.9 1942186.7 2037039.7 2704057.2 2042458.4 2308515.8 2189195.9 1982714.2 1508158.5 2656254.8 2935854.3 1607723.2 2614014.5 2098158 2233987 2627626.3 2295784.3 3197278.1 1460668.9 1941854.2 3659068.5 3898423.1 2054819.9 1940805 3414221.7 2366153 3085987.2 2596550.6 2476799 2639340.5 2035366.8 2650943 2562836.5 2798703.7 1482585.6 1678367.2 1557900.4 2123232.2 1959590 2146335.7 2530649 3084886.1 1560677.3 4111601.2 2412987.1 3074659.5 2653243.6 5304608.3 0 2159756.8 2674750.5 2452534.1 1984883.7 2371987.1 2471893.4 2028007.8 2081677.1 2331447.2 2329482.1 2515580.1 1821294.1 2038513.8 2073031 2198441.3 2301077.6 2697240.9 2348181.4 2171401.1 1604426.9 7205387.6 2836662.5 0 2368972.8 3041314 2074423.6 2204522.1 1869019.3 2174672.9 2613018.1 2258465.9 1983642.3 2424075.9 2695013.3 2538315.5 2178144.2 2439370.2 2356371.5 2268809.4 1965915.5 2682310.7 2304456.3 2579087.5 0 4078231.1 3156734.2 3033908.7 2830736.3 5129380.1 2859385.5 2170595.5 1930487.6 2541468.4 1992102 1918865.8 2909188.8 2763090.1 2432502.3 2257138.9 1850170.1 0 2661173.5 2948137.4 2606494.5 2409126.7 2674172.3 2294135.8 2038605.9 1779505 4374331.7 2479227.1 1884472.1 0 2092975.5 2283141.6 2141837.7 1693698.8 2103202.9 2452441.1 2621691.8 2018167.4 2431102.4 2320710.7 0 1877705.9 2267889.1 2835209.3 2382416.5 1616719.2 2331275.5 2387126.8 2579195.4 0 6696138.4 0 3739135.8 1948426.8 0 2147651.6 3230903.9 1700920.2 2258791.8 1996865.4 2529052.1 2270310.4 1981325.7 1884104 2496828.8 2037157.9 2797272.6 1262722.8 3007790.7 2035714.2 1958208.2 2145330.7 2313117.9 2701315.6 2468181.1 2917966.3 4602631.5 2439833.5 2811751.6 2404759.4 2163418.4 1966043.2 4287855.1 2407769.1 1831071 2071655.4 3113409.9 3590299.6 0 1819176.2 2213252.3 3209503.6 2054533.4 1533329.9 1963670.4 3417251.4 2335408.2 1876226.5 1863750.6 0 0 6008057.5 4059666.4 0 4943835.3 2477505.2 2007476 3050197.3 2039146.3 1660061.9 2091425.4 0 2120849.5 2367622.3 2317270.3 0 0 2386657.7 1998982.7 2482288.4 1916472.3 2975009.6 2172560.7 2368484.3 2103861.7 5929700 0 3857211.4 2126257.7 2718279.8 1266611.8 2876460.3 2218552 2084826.8 1813096.5 2505179.6 2093289.7 0 0 1677129.9 2314615 2440753.8 1941631.8 3006802.2 2817425.3 1854123.7 2379062.1 3465787.2 0 2429517.9 227.9758_117.7 C07517;C11510 Methoxyflurane;246-Trichloroanisole M+ACN+Na;M+NH4 Multiple InChIKey=RFKMCNOHBTXSMU-UHFFFAOYSA-N;InChIKey=WCVOGSZTONGSQY-UHFFFAOYSA-N 227.9758 117.7 4;4 227.9827_284.9 28453726.5 16742544.6 9970931.6 8235444 13540409.5 35275041 36978497.3 33053638.9 27232466.6 35521288.1 34370247.6 34860082.2 23673262.2 30729169 25080893.3 31729222.5 30940034.9 30958806.9 29940591.6 28835163.9 21039071 28083832.3 19702680.9 29374367.2 13363521.6 8532010.7 6541860.9 11270153.2 19867604.9 13095011.9 19533263.6 23900374.8 18128900.4 21879266.8 16008015.4 20049241.4 16846366.8 16371578.8 20267263.4 22126556.8 22754690.7 21080960.7 17622026 16809454.9 20372654.7 14906301 18605942.4 19529449.3 9674334.7 8491707.3 4673509.5 0 0 0 7792826.7 6283854.6 22975317.8 24386901.4 25204995.6 15887060.6 25909855.5 28436985.2 27323418.8 28563786.2 25814112.9 31088161.6 20110998.1 32145478.4 28452173.1 17871816.7 26326251.2 25200442.4 20830113.6 14130111.1 92262.3 0 2237219.7 3259499.1 15498008.1 17968872.4 16989328.6 21831898.5 9950374.7 20138948.3 14000957.8 20995571.9 19540518.7 25061504.3 16489278.7 19678944.2 15355694.2 24247847 20270645.6 21028391.9 20887996.1 16307136.3 13324108.1 0 0 0 0 0 0 1163048 2743836.6 7053290.7 12441062.9 12557766.7 15036146.3 3607606.9 23363274.1 26680766.9 22556273.9 25296792.8 25769411.8 18325128.3 27286506.6 24148501.8 24793384 23495057.1 23319505.7 20966903 24067937.2 2827867.3 11132430.6 12709660.5 20258990.3 22042449 21958075 22566028.3 14128686.3 24420679.2 24717009.7 26545548.5 18960241.5 23815767.8 25452153.1 23143923.2 24669764.4 16406683.9 23895758.7 22400214.7 23314922.4 25955942.9 25376363.1 16493220.1 0 0 0 358044.2 0 4404692.9 13250307.5 12837458.6 21886522.2 16482608.5 22361928.2 21872953.8 22022758.8 19651670.6 22661179.2 23605162.1 30110808.4 27274780.8 31532214 22249452.6 18319617 28022737.8 19789496.3 29588571.9 27466705.2 26437161.2 27364007.4 1996916.4 5312759.5 9633313.7 20377734.2 20249265.9 14599253.6 18733799.5 19209640.8 19322539.9 23218910.7 23366359.5 23735191.5 11417832.7 16418115.9 17947892.4 22239171.4 22682724.4 22806065.4 14580173.3 23251912.8 20129579.1 22800462.8 22633158.6 3511606.3 4014124.2 0 0 0 1758808.3 6220046.7 17592523.6 23843594 21182924.9 26086731.1 20095593.5 15672509 19889259.3 26895429.4 21878210 23738048.2 16759528 24338043.1 24145035.2 21168230.9 26609104.3 27054522.8 23472780.1 24558972.4 25088272.3 2541320.4 0 3698222.6 14905036.8 16889149.1 13938879.8 22184894.2 19464371.3 16438077.9 22123298.3 25072977 24479341.1 10761790.3 16497381 19954460.2 24797961.8 22542757.3 23690409.6 20434677.8 19749180.8 20752193.6 8585084.7 2952418.3 3641573.6 9465362.7 227.9827_284.9 C03918;C04625;C07095;C14426;C19132 24-Dichloro-ciscis-muconate;24-Dichloro-25-dihydro-5-oxofuran-2-acetate;35-Dichloro-25-dihydro-2-oxofuran-5-acetate;25-Dichloro-ciscis-muconate;Acephate;OS-Dimethylacetylphosphoroamidothioate;Glyphosine M+NH4;M+NH4;M+NH4;M+2Na-H;M+H-2H2O Multiple NA;NA;NA;NA;NA 227.9827 284.9 4;4;4;4;4 227.9828_139.3 2878866.5 2582381.7 547844.7 0 3192418.7 7896237.2 4838281.8 2748832.8 4366587.3 2815038.8 5075609.8 3755410.3 3037543.3 3554208.2 3369885.6 4508925.4 3976996.3 4202640.2 10864397.1 4693660.4 3900982.4 1049322.6 1915386.8 3029215.1 2815488.8 0 0 0 1954469 2084981.8 895739.2 2233350.1 1322539.8 3352204.2 4120648 1657029.4 1698794.6 1537576.7 2391158.6 3395564.8 3524868.8 1302235.6 1230856.2 3033531.9 2201921.7 5313206.5 2108571.2 2762876.8 0 0 0 0 0 0 0 1295219 2363706.9 3165061.9 4731617.3 4829915.4 2521226.2 4367261.2 3053748.2 2003046 4059287 6825677.8 5288670.7 3339922.3 5129318.9 5017042.1 2368313.8 1909055.3 1437292.7 2315340.4 0 0 921435.8 689224.6 730096.7 405063 2144429.7 3696928.5 2700196.2 1754911.8 1568365.9 778590.4 1915278.8 2929071.4 1439410.5 2354444.9 2406623.5 3493579.1 759073.2 1867049.2 2930804.3 2681115.2 1868724.9 0 0 0 0 0 0 0 341066.5 391596.2 524821.5 1617472.8 2548139.1 1292163.2 3882343 4676831.3 3427144 3998066.9 9822441.7 2894013.2 3815393.2 2948044.3 1348041.1 0 2881463 5541944.6 3917595.3 743393.2 418701.1 2755479.8 963972.5 3291471.4 516133.1 2715675.7 3021753.8 1703257 3645986.3 3497116.9 3265125 3083599.3 4559463 3669213.9 0 1919024.8 2841665.5 3331993.5 2210421 1989338.4 3433851 3245802.2 0 0 0 0 1604121.2 1525892.9 1742053.6 1873006.6 2793718.1 2145095 2072035.9 2396238.6 2114487.1 2525910.5 2388075.4 2616842 2508374.6 0 1708257.1 3166332.7 2817759 3865523.2 3317858 0 2916218.5 3792094.3 2605891.5 1763975.3 1590180.7 1622962.1 2403711.9 2442635.9 1920856.4 2102907.6 2174122.5 0 1842260.7 2683235.9 2460198.8 2268907.9 2926951.1 1997838.1 2070389.8 2149668.1 1891574.3 2198895.9 1914930 2170520.4 2131865.7 2248797.4 2292507.9 17393375.7 0 0 0 0 1706441.5 2485815.3 2901283.8 2230398.8 3604443.8 2403935.1 3195800 8431521 6272668.8 5778755.2 1866018 1825468.7 2029287.1 1743999.9 1244089.1 3041279.9 3688444.1 1132343.1 1544645.4 2741013.7 3182987.5 0 1140367.7 942332.4 1574136.6 906148.9 2933608.3 1491836.9 3213341 2331730.1 3371415.5 1833085 2819769.9 1704621 2616799.2 3712085.7 2862037.3 2046198.6 3213328.7 871877.8 1090333.9 683304.1 945298.7 1748468.6 1111655.5 227.9828_139.3 C03918;C04625;C07095;C14426;C19132 24-Dichloro-ciscis-muconate;24-Dichloro-25-dihydro-5-oxofuran-2-acetate;35-Dichloro-25-dihydro-2-oxofuran-5-acetate;25-Dichloro-ciscis-muconate;Acephate;OS-Dimethylacetylphosphoroamidothioate;Glyphosine M+NH4;M+NH4;M+NH4;M+2Na-H;M+H-2H2O Multiple NA;NA;NA;NA;NA 227.9828 139.3 4;4;4;4;4 228.0075_279.4 1775987.8 1074952.3 812029.3 823742.3 1695332.4 1267858.7 1716651.8 1861681.8 2764915.9 2156021.4 2430219.1 1174034.5 1790548.8 1698755.1 1792232.9 1634289.5 1789727.4 1202579.6 1994547.8 2495819.5 1725007.2 1614413.9 1322996.3 1844418.4 1700671.5 798474.2 230918.1 1372873.7 1798940 1115760.4 1121866.2 1129510.3 984734.6 1904630.7 967433 1326071.7 536748.3 1061881 1737837.8 1711699.8 1455604.5 1459034.3 1353935.3 1270517.7 1170859.3 1708650 459757 989927.1 1877970.7 1225286.2 207947.9 1049987.7 746832.4 730600.5 948723 1209457.8 844616.8 2088778.5 1519998 1421500.6 1795033.3 595101.4 2752780 1398926.4 2098116.8 1742261.3 1638959.8 1960148.3 439837.9 1932627.4 1636759 1479842.5 1976428.4 1632565.1 0 695334.5 0 1264011.4 1120262.6 1352720.5 1592975.5 1542503.4 1970324.5 1251804.3 1779989.2 1474134.8 1579757.7 1838907.4 1656082.4 1038430.1 1988329.1 1947731.3 1547833.8 1810948.4 854578.2 1502947.6 1788699 573923.7 194286.9 527740.1 0 573790 0 2299101.9 1835691.4 1348833.4 2043212.8 1574515.4 2380588.5 1487080.6 1802499 1574405.3 1436277.6 1177659.7 1690575.2 984158 1443095.8 1590502.8 2235081.4 1655680.1 1664339.3 538946.2 2233266 134887.1 1649291.3 1594455.2 986347.7 969084 1062750.7 1064698.4 1294284.6 1305184.1 1155933 1657117.5 1193866.4 1603357.6 941374.1 1966380.1 1874585 1979256.4 1275947.6 1024645 1317889.7 1511662.8 1064266.1 1135567.6 1325287.9 0 0 0 0 775667.4 2121802.8 1741937.6 1745360.7 1297653.1 1046427.8 1785378.9 2098985.7 1462095.3 1589622.6 898435 1969248.1 823995.4 1136513 2075215.5 1889466.7 1002074.9 1323387.6 1435346.8 2029578.6 613483 1463295.6 600775.8 1294091.6 719924.3 1907311.9 1519109.9 1565850.3 1687432.6 764746 1586208.7 1927587.4 1193506 1726615.1 1985405.2 1611718.1 2355638.2 1471162.9 1633408.4 1424818.6 1311324.7 2004445.6 1955530.7 755241 1556133.3 616412.3 679549.5 0 0 0 0 2090579 1971259.3 1379141.1 771662.1 976678.7 2044926.6 1379688.4 1184736.1 1393030.2 1236179.5 3107763.3 2246509.4 1422640.7 1069093.3 2215188.1 1211117.6 1620527.5 1836192.6 764008.9 1272798.9 0 0 1713099.5 937556.8 1416865 1341873.4 1545272.5 1307476.1 979609.6 2164801.8 1553845.3 1787712.7 1343113.4 1515802 1539040.6 1706746.1 219780.5 1665032.8 1432151.5 852802 1643626.1 1035875.4 706479.4 636211.9 1099438.2 228.0075_279.4 C12469 3-Amino-47-dihydroxy-8-chlorocoumarin M+H Multiple NA 228.0075 279.4 3 228.0075_90.2 8921113.8 8148663.3 2636010.3 1330416.6 4637036.9 4365647.6 6463050.9 6197353 2602505 8412333.2 4111068.8 4286321.2 1787572.7 6383135.6 1709226.8 5138863.7 3773968.2 4261156 3306035.5 8390455.8 5571526.6 3607830.8 3611989.6 6306808.5 2204351.4 257098.5 0 0 2327717.2 990772.7 2519579.9 3113351.8 1675021.8 1253828.5 2072201.5 1724846.2 1901156.7 2450750.8 0 4298572.4 2392983 4547002.5 2461993.9 5031839.4 3391695 1013063.9 4611003.3 1227158.5 356295.3 0 0 1549742.2 24799492.2 1085948.8 1007258 1002796.8 976895.8 1283167.7 1175497.3 2184136.5 1264230.5 1884828.1 1926669.9 1608946.2 1288618.5 1639529.3 2870985.9 1791373.4 1499387 2049930.3 2204055 1756137.1 1276250.6 2065651.8 38663171.7 26009495.9 0 1594634 1791717.2 1179535.5 1889168.7 1984952.6 2485055.8 1334588.1 1221019.4 1294449.1 1561026.8 1913625.1 1220157 1324422.7 1548933.7 1856868.8 1573178.1 1506634.9 1220056.1 2089290.2 1937562.9 594085.9 180296.7 22702.6 0 165344.6 0 1297426.3 1343239 2191780.8 6254357.8 2455567.2 1779493.4 3308136.5 2107222.8 2009981.9 2311786.1 2622347.1 3501555.6 1774411.7 4508107.8 2829219.3 2711084.5 2663948.1 2275298.3 2613831.6 2672344.2 821730.5 2166933.7 4139945.9 4340574.7 6040268.3 3312027.5 2766914.6 3644572.5 2439377.1 3584218.5 4044378.4 2422515 3088297.5 3119226.8 9114161.7 3648938.6 2589921.8 3145322.6 2319026.5 4631908.5 2573542.5 2821848.4 4447160.1 1638965.3 0 0 35281462 40558103.2 1252086.1 2023068.4 2016861 1764297.5 2559110.4 2741659.2 2026088.9 1719512.9 1429684.4 1576135.3 2518550.9 2105587 2454935.6 2383810.9 2006535.3 1924670.8 2522598.2 2668060.8 2219328 1502438.9 2026057.4 2337399 781285.4 1781504.2 1720296.3 1584607.7 2552461.9 2276520 1701019.7 1492548.3 1835302.8 1804451 1356651.3 2346636.9 1871188.1 2606842.1 2415109.4 2023746.6 1771679.8 1626324.3 1628803.4 1671157.8 1832607.7 1747994.8 1807257.4 1276722.8 1412119.4 766561.4 47492688.9 0 0 2023551.2 1947187 1593935.6 2187047.2 1336008 3600920.5 2136011 1603114.7 2697896.4 1456903.5 3348397.8 1764113.8 1740829.1 1712122 1941501 2443637.3 1606822.2 2196417.8 1679364.6 3543506.1 0 0 1548643.9 3236072.4 1489201 1691182.7 1737218.8 1645842.9 1732950.4 1581738 1971360.2 2277994.5 4468547.8 1918014.3 1772315.2 2132674.3 1738213.6 1638801.5 2025601.9 2359009.5 1663672.1 1504828.6 1300023 1372106.9 2204725.9 228.0075_90.2 C12469 3-Amino-47-dihydroxy-8-chlorocoumarin M+H Multiple NA 228.0075 90.2 3 228.0219_65.4 30389682.7 39948011.5 28722060 27243502.2 24210743 28070444.7 29478110.1 30662357.7 45393149.5 32121048.7 23663158.9 37784944.3 20586170.1 15092955.7 14747735 19320475.7 19898212.7 35072564.9 34100787.5 35648664.1 34292197 27653336.6 26444259.9 22824234 46345405.7 28012625.1 26483343.2 30931000 33153113.8 25645580.4 23613981.1 32032899.1 22224193.2 24912892.6 15671736.6 18661108.1 29619165.2 46042699.8 32201469.9 27350760.3 26922942.4 39668193.3 15481178 28848198.5 26801071.3 28314740.2 25267890.2 27530196.4 28399711.4 27593295.9 35294215.7 37393738.8 33092079.8 32302655.7 17412939.6 18253209.7 28802284.1 32065539 13114029.6 32270003.8 47702085.8 43958488.7 20019272.3 16096958 44174621.2 29911246.2 30232794.5 24757295.6 14962389.1 32660202.2 40237289.3 28273781.5 35680483.2 27018903.1 30906782.3 30465166.1 23581051.7 36976461.2 33540984 26917659.7 35870293.1 27105180.7 36135903.2 16932919.2 27192228.2 29755383.6 29571754.2 27751407.1 33556766.9 25016107.2 20004055 34270639.8 21035189.8 21663073.5 20616604.5 29528626.5 26244599.2 26239816.2 25671593.6 33567842.9 35771532.3 28938541.1 27707888.2 18508080.9 32866343.5 29552161.4 23582870.5 27961538.6 22720524.3 29854015.7 29083510.6 22964483.6 34938289.1 39998644.9 43367235.1 26692844.1 17899866.5 18244568.2 26110316.9 21329025 33584289.1 21856960.3 30182340.3 28343680.8 18943102.5 23356122.2 44721795.7 28773889.3 35250692.3 26888330.5 26987193.5 24867420.8 47482356.3 25117852.7 27779050.8 23191598.2 22366743.7 9919711.1 22349858.8 19424791 24846235 28693976.2 35615599 36917678.9 25587801.6 29251887.1 36044565.4 36821348.8 43168051.5 33300716.8 30049432.2 19970215.3 25904588.1 20826956.9 16502370.9 20927620.1 34699282 29669393 29995295.5 23601032.4 32708973.6 27688025 26462795.7 30962730.4 24085298 21907919 20622406.8 20923894.1 24986804.2 34720127 28079238.8 25591423.1 32634202.9 33526471.1 24107936.1 55536971.3 30941223.1 26801199.6 22085373.7 26908342.7 26188068.2 20608304.4 19888950.5 57169953.7 32052111 32605474.2 39388153.7 24021748.9 20107019.9 24579486.3 25716880.5 30172939.4 25304560.2 34606726.2 40833243.4 23460910.2 31708106.7 29754507.9 33722808.2 40663936.8 29963042.6 29180008.9 25120544.6 24021100.2 28115885.4 26643032 30277192.9 44123949.7 24604742.2 22800782.9 22620211.2 21462998.1 42669800.4 29600849.7 31455947.8 24967224.4 26063751.1 27470224.8 22734247.4 28936404.1 21181569.9 34779005.5 32995100.7 32276854.6 27191444.9 53517424.8 26699927.5 28517093.8 19912645.2 21865467.2 28641904.6 22465422.6 19492494.6 18462187 14585863.7 23776303.6 34685391.9 43087319.7 23070650.5 40232615.7 24480563 29615754.7 19358998 27441119.5 26955105.9 37192348.2 27884797.7 228.0219_65.4 C06880 Cefazolin M+2H Unique InChIKey=MLYYVTUWGNIJIB-BXKDBHETSA-N 228.0219 65.4 4 228.0804_70.6 0 0 0 0 0 749567.9 1623957.6 573467.7 214200.7 1016430 0 461369 332668.6 435871 1598221 1053746.2 648075.4 87313 0 38449.4 1619800.4 755069 1198721.8 0 69942.6 0 0 391473.7 171214 0 855742.9 1205771 0 0 331173.8 0 0 6385039.4 1457621.8 45742.1 938551.3 545993.9 1146409.2 40586.8 0 276036.3 325658.4 0 0 0 0 257006.4 0 0 567646.1 490324.3 415284 1219048.6 662983.3 399543.4 463917.6 0 467043.7 626163.7 0 370072.1 501715.6 558960.2 578267.2 369189 0 441690.1 0 944419.8 0 0 288007 0 8131567.5 816989.4 0 1176504 0 481830.7 324172 450188.9 0 422980.1 538980.6 755698.5 610236 0 603703.8 451374 853310.3 0 0 0 0 222023.5 0 0 0 0 1699124.9 0 0 811784.7 0 414923.6 386741.3 89309.9 190202.3 136260.5 0 180176.9 0 0 0 255336.7 0 0 38001 0 0 726007.2 0 0 0 931292.9 398155.3 0 98318.6 159183.8 183703.6 0 1185839.3 0 2808918.4 0 286059 5309107.7 0 152390 466108.9 1988810.4 0 0 0 0 0 0 1059526.8 0 1410272.8 5987151.6 0 0 616763.8 368881.3 0 833515.4 0 606306.8 0 551421.9 1443654.6 789657.2 0 1635100.7 0 527548.4 33940 0 0 0 0 0 2710260.5 213221.3 0 0 0 0 374613.3 1074603.7 0 202825.5 0 51995.9 12825.8 15372.4 0 169469.4 0 0 0 0 0 0 0 0 0 205050.1 0 0 2051793.6 0 290308.5 0 0 0 504802.5 0 557136.6 383169.1 0 0 0 0 813931.3 0 0 0 365993.9 0 0 0 0 0 38720.4 1733541.8 222061.8 0 0 0 1427673 150376.8 0 0 0 0 2324475.7 0 0 430670 0 228.0804_70.6 C04445;C07106;C07615 34-Dehydrothiomorpholine-3-carboxylate;Mafenide;Carbimazole M+2ACN+H;M+ACN+H;M+ACN+H Multiple NA;NA;InChIKey=CFOYWRHIYXMDOT-UHFFFAOYSA-N 228.0804 70.6 4;4;4 228.1173_72 0 1577795.5 1433091.8 1452265.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3951976.2 0 1417243.9 1451404.1 0 0 0 0 2385821.2 0 0 0 0 0 0 0 0 0 0 0 9855836.2 4943976.4 4161918.1 3802561.3 3783133.2 1164522.8 1015458.4 1600794.2 3102272 3284124.2 3157153 0 0 9648862.7 0 4092184.7 0 0 0 3653376.3 3171308.9 0 2655299.6 0 2757620.2 1401287.9 6132401.7 0 0 0 5826893 2100270 2030295.1 0 0 3042625.3 5760144.3 8670618.3 4375856.5 5597466.2 792895.7 8503012.9 7449891.9 0 4355386.2 0 3196300 3712054.6 0 0 2605252.2 2349979 0 3589551.5 960003.8 1014817.3 1674152.5 1649684.4 1268800.4 1141938.7 0 4713696.9 0 0 0 4678082.3 2627732.3 5718896 3988309.9 306883.2 2716274 0 0 2144664.8 0 0 239492.9 11414547.7 4564190.9 4096171.8 1138752.8 7347240.9 8518859.2 0 391519.9 0 5433190.1 7193145.7 0 1560222.6 2116673 414169.6 3438308.1 378778 0 0 5212125.9 1352574 0 3749732.7 3158698.1 503445.1 7990611 2826700.7 2773225 4853011.2 1986084.1 3643048.2 0 720518.8 0 0 0 5073626.2 0 1465123.7 3591018.7 0 560081.3 0 0 0 0 4813671.4 613887 0 2634774.7 0 0 0 3098101.7 0 0 5512069.7 0 0 4210192.4 0 4357114.3 10399854.5 4258386.7 0 0 2713783.9 3265540.9 0 5409945.1 5290425.6 0 2049967.1 5748851 0 6038717.4 1681443.3 1025120.3 1362484.3 2272275.3 1720757.7 1671077.4 0 6685223 2383779.4 3146920.2 0 0 0 6287405.5 2963674.1 0 0 0 861077.3 1527108 0 0 0 0 1908586.3 0 2785564 2836099.7 0 0 0 0 1273700 847659.1 754982.8 2256481.1 0 0 0 1887581.8 3754025.7 4255881.1 0 0 0 13084679.9 0 1481298.2 1241485.5 1513502.9 0 228.1173_72 C17395 Clavamycin F M+2ACN+2H Unique NA 228.1173 72 4 228.1285_38.4 11005714.9 6652211.3 8445031.6 7758715.2 7887206.6 19046769.1 8725231 13879221.2 14011496.3 17276599.4 11683597.9 10775041.9 11990101.7 15785267.5 10697155.5 7376183.7 10042472 11739002.3 26514704.1 7698493 13967105.2 18035556.1 7804837.8 9112511.1 13435555.7 8067838.8 5841666.4 29343504.1 18386342.4 9770238.2 11355249.7 8593656.8 9177843.1 8422292.1 18843564.3 8619259.4 12179089.4 13970639.7 11610389.9 12542555.7 9479558.4 12821785.5 9929943.5 7089559 12166490.1 15950182.1 6106595.3 9132640.6 7691041.4 7101431.2 9978703.9 8384900.3 10703790.2 7768801.4 12985717 10955247.5 11452745.4 21258285 11297727.3 15037274.5 16127954.9 15155787.5 9630769.9 11937230.1 20264127.9 3647622.8 8883361.7 4703555.7 9691694.9 12908072.5 14051157.3 13887435.4 20265039 10540480.9 7931700.7 7900523.4 9739996 22201397.7 19058106.1 7902525.1 10401203.2 5907243 9776183.8 7371614.7 11528284.2 7276680.4 10245105.5 10937256.3 18403194.5 9448079.8 6858812.1 14805456.3 10173646.2 6769060.8 6641882.1 18014093.2 9604947.3 8486996.7 7863244.3 7051502.5 7466037.6 7359880.1 6065723 20683142.1 12467216.3 13302332.5 14415458.2 21337110.9 9311322.1 14891250.7 23785382.7 9837706 21945996 12342884.3 8065535.6 16854718.4 20977593.5 10277141.4 16984732.2 11744003.1 10156350.3 19237950.9 10262377.7 6128929.3 11336668.8 8169099.8 9648254.2 10531752.2 9941997.2 12934261.2 12132785.3 12821479.9 11087133.9 11877383.6 10815229.9 14043194 13173879.8 4624955.7 8233649.6 8128538 13506945.3 15705578.9 7556694.9 9356083 9529957.6 5116861.7 4511002.1 6164138.9 5269603.2 5154702 13277957.5 5833506.2 17628948.8 12467616.6 8944531.2 9944053.6 8951961.1 13742735.3 13737996.4 8327394.4 23697053.1 13251742.9 11585839.3 13413921.4 15182659.5 13592581.5 11831952.4 10375712.2 10854497.4 7026087.3 10200887.5 20036225.7 26821233.1 5889688.1 5120021.9 10898230.3 9678994.1 10844130.6 16735182.6 11613102 11684754 14317390.2 11584945.6 12116159 16040932.2 18749084.2 12736023.7 12967355.8 18823589.7 10501415.8 15546127.9 13167607.2 14004241.7 13269013.1 15060036.1 11976799.7 3061453.1 2084844.8 3960728.4 8364631.2 6628250.9 4685977.6 12733828.5 16453870 12996910.9 18374223.7 17802890.8 14443906.3 13801638.4 15539486.3 10466227.6 8374235.4 14140040.3 13636671.9 11470300.5 9896674.1 13557096.4 24789572.9 11827635 12984351.1 8543293.2 19392546.8 5170323.7 7875661.5 18928741.4 20601584.8 10254661 11444358.4 13065084 13129500.4 23380177.4 9862696.7 9344347.2 13482523.8 0 12386326.6 13721549.8 11278027.4 12289440.7 15646128.8 4962770.2 9342347.1 6544061.8 5968221.3 4614714.1 5548297.7 13335509 228.1285_38.4 C19142 Butopyronoxyl M_[+2] Unique NA 228.1285 38.4 2 228.1789_21 1387050 0 208095.7 0 484195.6 0 262450.6 257670.7 519344.7 1184306.5 1050331.2 268878.7 253393.3 284440.4 868893.7 263718.9 225507.9 245435.8 2242532.8 255202.8 1372089.5 238641.1 252575.9 805623.1 225764.5 221319.7 944104.1 1994237.6 0 534898.6 259245.7 266433.9 1711882.4 2560888.6 0 1406658.7 728526.1 223584.2 504624.3 271657.4 251139.5 565389 1137964.3 281740.8 1472500.9 834527 696182.1 254673.1 272042.3 885899.6 587233.7 0 94809 0 612347.7 521437.5 489350.6 88616.3 207145.6 506082 47951 1550697.7 39129.7 75268.5 0 90783.1 113395.3 1441578.2 1308054 930760.7 1551076.1 453139.5 423630.7 956659.7 51354 0 1016771.7 1436528.8 1035079.1 154287.9 1357051.8 739876.7 21457.7 589311.5 716374.5 216629 961340 71739.3 1683704.8 862128.8 73819.9 1419422.2 1723148 506146.9 880849.4 550603.9 2064343.9 86620.5 0 436945.5 0 87712.8 0 0 1039823.2 964205.3 366858.3 686721.9 476061 59464.9 1014727.7 65503.5 384587 772929.2 1348319.4 728945.6 1288607 1660808.4 502809 1370415.5 1663755.5 1608409.9 872444.2 68032.9 1837422.7 760604.8 162745.7 1741953.5 1667003.1 86168.7 399598.4 1615861.3 98266.8 89173.2 71676.6 1428214.9 124296.7 213313.8 371153.6 481238.9 103512.3 1078562.6 587951.9 806533.4 95870.4 94526.9 0 0 126498 0 127575.1 267168.8 677299.9 741884.3 132747.9 380710.4 377129.1 963937.8 348730.3 416831.7 0 88997.5 103172.3 1064506.8 1343690 132145.7 1281807.5 148644.8 791558.9 391998.4 1170779.5 898233.7 816160.2 0 0 1342054.2 835278.8 554744.6 930277.3 392754.3 1081118.5 1170229.4 518833.9 709321.8 2749922.9 782792.7 1303085.3 1250025.1 804501 718076.9 1395464.5 1013447.7 136682.7 2899933.9 342420 119260.3 118258 198564.6 1262290.3 0 184446.3 0 0 944333 0 161923.9 0 596232.8 0 804868.9 423891.7 743956.4 963463.8 0 1142175.6 482638.2 1450148.1 772711.4 628822.1 499163 660219.2 194439.4 0 0 0 712868.7 195388.6 1429620.5 1477115.5 1329420.2 887693.9 722501.5 1179554.2 1552028.7 0 895468.1 2100780 1199438.5 1347158 1272451.9 486849.2 560192.3 0 0 0 418050.9 870920.7 228.1789_21 C20511 Glycyrrhetaldehyde M+2H Unique NA 228.1789 21 4 228.1959_23.8 5472578.1 114029204.5 36013715.7 35917056.9 87465984 39378498.6 0 0 0 3522003.4 0 6122205.6 0 52081849 0 0 0 18916017.5 1695755.6 2592207.9 1467639.3 6624609.6 37384010.2 4093394 5294662.2 14202272.8 13559732.5 0 0 0 0 0 0 34276723 1691589.9 2077624.5 1147661.4 22790139.4 28909274.7 3687076.4 14884938.9 13054243.7 1999741.3 3516448.7 0 24953099 2130878.6 15323366.1 8417125.3 9344760.3 617619.4 1958763 5426774.9 6285628.2 6623835.1 9817148.5 45863020.2 114186194.9 42689281.8 2227927.8 7719.2 7078426.2 10483144.7 22624019.9 0 12359633.8 777116.8 12265394.7 6167978.3 12079892.9 1919081.9 9927648.8 0 1634155.1 0 0 16090626.2 749020.5 12957064.7 26528445.9 77882766.5 23876236.4 20129341.8 9399536.7 466781.6 514926 0 0 148173.1 12468053 10442506.2 934914.6 4144910.5 38514732.2 1257283.4 2022447.2 23038061.8 0 0 9064167.9 8114834 4559649.2 4691655.2 7538965.4 9702742.3 6832886.8 11304355.5 13208165.3 8573607.3 6742314.8 6827999.3 7406335 7216914.5 7828056.8 6004312.2 12712047.7 7309918.2 7655892.6 10419006.6 6259483.7 6634802.2 7072897.2 6683427.5 8048873.8 10744520.1 6963916.5 6344500.7 6750097.5 7015706.1 6464026.1 6575091.6 8964845.6 10905334.9 8272165.9 20245564.9 22516516.6 15544602.2 5034686.9 8833104 6941201.9 7327027 15356311.5 8598093.7 8848556.9 11094994.4 7779492.9 127733507.6 129519578 9503648.4 4915703.4 76510392.2 89493452 53140529.1 23081941.2 0 25894004.5 0 5578249.8 2063911.1 852957.6 1304323.1 3339077.6 5495180.1 28260641.7 3320058.8 0 0 959322.4 4471723.5 1462294 9034479.6 17866840.4 96054.8 13640747 20881423.7 3418433 15754962.5 11579186.9 0 54548868.7 2167547.8 0 0 0 0 0 2106135.4 0 3655602.2 2128887.2 2944528.6 6090982.8 1062390.2 644968.7 3360725.7 3454062.1 54462041.7 36151562 11906065 19728629.2 0 0 520023 52009915.3 36176994.5 3808498.9 0 438233 381454.3 3696045 63327424.6 0 4844260.9 5899196.6 0 0 0 0 5604174.7 0 0 1456792.8 84256400.7 80734196.6 1617968.1 0 3479893.7 207447.5 4461335 39234612.8 408364 30774670.8 38350186.1 3124440.4 0 665825.2 6216249.6 0 0 4812483.4 3585204.7 27105537.6 3291913.5 25291637 21090966.5 11318565.2 15433059.4 228.1959_23.8 C17715 Undecanoic acid;Hendecanoic acid M+ACN+H Unique InChIKey=ZDPHROOEEOARMN-UHFFFAOYSA-N 228.1959 23.8 4 228.2323_16.7 3645015.1 79481980.1 3241322.3 2871263.6 3213565.1 3414740.1 4332519 3079171.5 3169639.5 3470799.9 3192285.6 4127796.7 3452888.8 4889514.4 4707585.4 3651286.1 4071494 4296604.2 4493986 3911543.9 3783781.8 4527462.6 2844965.7 4989164.7 4185709.4 3524904.3 3831797.1 3388533.4 3760069.4 3552627.8 3903772.1 3647087 2226742 4573601.6 5642205.8 2493040.1 3990530.3 4724586.8 5464766.6 4339876.7 2655795.2 4462522.9 4346635.9 4341392.2 4615554.7 5508542.4 4169201.6 4927610.9 4544207.5 3906429.4 104734165.6 83647366.6 3579112.6 3295306.6 3757164.5 4226423.6 3864671.1 3006028.6 1852245.6 3919166.1 4236950.5 5958531.9 3385114.2 3855222.7 3150369 3249119.5 3633146.7 4381780.9 4051854.4 4662567.5 3378876.5 0 1751284.5 4636199.4 4359257.3 4631166.8 2904823.1 3849677.3 5012724.8 4329738.5 3539271.2 3709303.3 3873550.7 3817265.4 3273919.5 3335739.2 4499745 2504368.3 3553291.4 3574182.7 3630914.2 3339761.9 2396437.4 2889100 3703875.2 3043676.1 4548961.2 4292099.6 3606489 96545804 127923717.2 4723636.3 4239611.1 4639904.7 3630555 4512614.8 4281415.1 3602106.6 3258075.4 4019482.2 3838187.2 3564361.6 3893283.1 3994672.3 3972957.3 3909387.4 15607917.3 4586194.8 3350105.6 4130624.5 4107837.7 3813682.7 3738261 3680546.5 3624922.3 17840781.1 4996190.5 4053796.2 3901816 3957139 8073729.9 3802971.7 3845121.5 3836198.9 5392444.6 3741500.3 3178665.5 4450651.2 3805964.4 3681393.8 3870690.9 4003116.7 4188331 3344299.7 4034847.7 3837868.2 3966319.3 4161071.3 48981391 85382931.3 2468061.4 3508434 4033303.4 2146336.1 3558833.1 1155237.2 2545261 2640856.2 3787163.6 3536932.1 3042432 2779831 3247769 3577459.5 3682851.3 3364895.1 3197117.6 4152346.7 4036338 2843928.1 3457382.8 4186398.8 4138506.6 3475263.6 3687227.2 4218877.8 3554669.4 4518966.8 4025461.1 4217178.2 4079189.4 4543535.3 3937208.3 4040501 4976180.6 3812152.5 4439236.7 4017859.9 4668519.9 4074877.2 3983161.6 4528237.6 4845421 4628737 3759487.6 3876667.5 4218967.2 3788880.4 101217753.1 91194039.6 3327785.1 3284225 3644602.9 3951486.8 3458057.6 3242849.9 3444034.8 3766696.9 3601510.3 4101079.9 2759201.9 4808945.5 3412268.3 3861704.1 4039291.2 3921709.5 4191981.9 5284234.4 3139079.9 3332110.5 3580021.8 4971209.4 3935309.3 3607531.4 2723048.8 3843517 2679370.5 3776489.8 3976363.8 4417152.2 3430602.6 3678606.7 3991066.3 3007470.4 4276940.4 3946319 3643034.4 3669468.3 3951737.1 3290606.9 3645812.8 3877227.9 2754128.1 3860969.5 3874774.8 93917614.8 3496948.3 228.2323_16.7 C02277 1-Dodecanol;Dodecylalcohol;Dodecyl alcohol;Lauryl alcohol M+ACN+H Multiple InChIKey=LQZZUXJYWNFBMV-UHFFFAOYSA-N 228.2323 16.7 4 228.2323_289.5 6186115.3 3186786.3 2703210.1 3680252.5 4140239 3423939.8 3911775.8 5563457.6 2676433.1 5399772.2 4745440.4 3078564.8 3078166.9 6952835.6 5908260.9 3878934.2 3064455.8 3462291.3 5866097.3 4356682.3 341636.3 2355677 3524302.2 4708235.5 3415190.6 1880033.7 7419774.8 8205330.3 4093782.8 3378135.3 5390304 324457.1 8584102.4 8214724.4 7939610.1 4942230 3648050.4 800870.5 3347073.7 7211922.3 3863034.4 6417000 7582026.8 4317832.4 4280790.8 3675396.9 3503098.7 5316172.4 6717294.1 2003864.3 4445122.6 6447372 3988655.9 5414586.3 10922440.3 2499105.2 5791736.7 4000557.8 5443271.4 5137613.2 3247004.8 3106970.6 2257568.5 3377480.8 3608531.6 4105312.5 4695349.1 1464831.7 4724121.6 4847953.2 5825530.3 6517172.8 2682309.9 6580609.5 4662624.1 4182882.3 5100782.5 5805508.8 4216143.8 3044542.1 4815174.3 1205463.9 5400296.9 1697583.5 7086092.1 5516016.8 8077011.5 970241.6 1818067.5 4592265.9 3617320 6876635.8 4882393.7 6349483.5 2973817.3 3657616.2 993114.5 5098135.5 6820304.1 1227307.8 10620644.1 3938390.9 3679278.9 5596478.7 6144578.4 4092491.9 4049605.4 3155244 5799738.1 5316144.2 2832497.7 4566608.4 4241001.5 5811958.9 4583055.3 2906311.3 3705940.6 4785270.7 5492072.4 2865229.1 963573.1 2277631.5 5037815.2 3099370.5 4411643.2 2184625.2 4854693.9 2828253.1 6004752.4 5524630.5 445312.5 5805642 7601915.1 4988774.2 4279021.6 4762663.8 1938864.6 2298384.2 6368400.2 4850816.7 3291705.2 7606099.4 1174651.6 6724548.4 7671358.5 4648223.6 1148204.8 0 2250335.9 8157262.6 4587277.3 3478913.8 1550842.7 4431328.5 5225471.4 6983653.6 6161936.2 5038705.4 5984471.6 5869918.3 6265806.1 1394651.8 2750635.9 3474751.1 6704548.7 3425871.1 6091341.7 3050171.7 5121595.5 1755442.7 5941550.7 1318011 3874189.6 2094642.7 2294909.4 5214925.6 6885752.5 2174429.6 6238008.2 1433098.2 8238460.8 8453997.8 4646483.2 3579258.8 4295315.6 2241193.2 7671242.3 4888404.6 3270608.1 3678400 4110862.4 1460978.1 5184170.9 2181582.4 4478897 1463015.7 2773621.2 2756214.3 5619926.3 7973109.4 8889970 4217829.7 6228088.5 1625893.8 5132690.6 4182288.9 3883956.9 2805246.3 2698679.1 5075951.9 6040278.8 3651872.5 5707892.5 2881769 2589382 4989948.3 3829563.9 326618.2 5529711.3 1950644.9 5467253.6 2390064 8043406.4 2861771.3 1928898.6 4218181.3 3728394.2 6875496.2 6561923 4525898.7 5643652.7 6241225.8 6635676.5 7848206.9 5193628 3598418.9 8287465.3 2799642.7 2787489 4358461 3977862.2 4252151.8 4282725.6 3735474.1 1446104.2 7455682.1 2765327.8 228.2323_289.5 C02277 1-Dodecanol;Dodecylalcohol;Dodecyl alcohol;Lauryl alcohol M+ACN+H Multiple InChIKey=LQZZUXJYWNFBMV-UHFFFAOYSA-N 228.2323 289.5 4 228.2688_23.8 864979.4 1950048.3 367974.8 0 1177736.8 825767.7 619748.1 434721 355071.1 309320.2 451236.8 528188.9 1114831.3 1560169.8 281007.6 321890.3 371134.3 805416.8 294224.5 341175.1 483718 297080.6 361251.8 611061.4 714057.7 2853382.6 3317861.5 372698.7 285485.6 652895.5 1160196.1 355161.6 202511.9 2410017.5 544097.4 224924.3 252847.8 331713.9 404193.4 219574.2 926103.3 353026.5 244149.4 361174.2 357274.9 853549.8 457271.7 480995.7 999646.5 199280.9 547057.8 653702.2 122852.3 185111.3 792681.6 782405.9 360813.7 1320610.1 313676.6 393111 634406.6 622235.8 996829.6 1422366.2 4279306.3 418005.3 1364553.7 310347.5 451136.9 1636378.9 1161202.8 539384.7 448259 411881 660870.3 419501.6 1120134.9 633399.2 304515.7 524922.8 415834.4 550877.8 608510.8 458690.6 351762.1 1408533.3 269848.1 481577.3 453169 232189.7 417836.8 1337271.8 414767.3 421762.3 330356.4 302747.7 757857.8 408954.1 103730 302478.1 465498.7 364133.7 424426.9 378405.8 542122.3 307169.1 1008392.9 344920.7 576888 410495.6 638070.8 387332.5 328174.1 373407.1 361353.2 284893.3 474777.5 465184.5 934907.4 435978.6 385710.2 357774.8 701761.3 3019436.6 632232.5 1028899.8 576102.1 531798.7 370720.5 302168.2 522476.3 344547.4 393780.5 458160.2 904360.5 1077602.2 560584.5 971414.5 323870.5 381919.7 2193951.4 441830.8 557155 1351475.7 3933255.5 611613.5 0 235125.4 489188.5 672517.2 1717823.2 3386380.2 767132.7 501282.7 588624.3 988676.5 346400.4 322924.4 419686.8 729685.8 884840.7 767247.9 305894.5 484256.8 346340.3 644168.5 492411.5 364264.5 294590.2 557058.9 403404.5 454566.6 347946 989520.6 3663772.7 689591.7 719223.5 413992.3 330838.4 554557.5 300621.4 401124 584484.6 270905 320366.5 267014.5 517689.1 798287.5 858357.4 356392.4 600451.4 912362.2 231500 927600.8 265583.5 460692.4 1890739.3 1855153.7 687522.8 706528.8 467305.9 895308.1 444445.8 789962.3 657173.1 556462.6 951779.6 1069648.7 537371.9 744036.4 502155.8 401135.1 436479.1 663522.3 801830.5 454389.2 469475.6 665354.3 700000.7 548485.7 482044.8 496429.9 0 0 443003.3 377755.2 492117.5 507454.1 517396 930606.1 677568.9 754044.4 628818.3 716403 0 542073.8 905097.2 619658.3 439300.2 507390.7 5040752.2 665925.3 383461 0 0 398683.7 354672.3 228.2688_23.8 - - - - - 228.2688 23.8 4 228.5032_117 0 0 0 0 2936340.5 2093652.8 2585950 0 2083108.3 1882624.5 0 3651177.3 3701308.8 3384715.4 2935054.5 1928014.4 2721768.9 2715766.1 0 5002572.7 3041445 2376159 2158398.4 0 2013578 0 0 0 4299721.8 0 3222794.6 1522929.3 0 3194132.1 2070445.1 0 0 3127395.8 4456429.8 2725165.8 0 5394323.7 2018177.2 2240155.5 2749009.6 3362493.6 3019010.6 0 0 0 0 0 0 0 1805056.8 2615555.4 1992979.2 3048024.3 3878832.5 3912063.9 3153317.5 0 5675682.2 3182748.1 3376790.1 3308597.7 2847308.5 3337731 4137301.3 2812205.1 0 3461930.7 2175691.7 2652840 0 0 1445203.9 3568763.1 2839469.7 2510582.5 0 3571499.3 4231891.1 4297044.1 3323724.8 2672965.1 1254151.1 2423117.4 3587835.3 1526984.4 2338433.4 0 3076161.9 1447797.4 3726217.5 2653978.3 2791671 0 0 0 0 0 0 2980212.3 2331339.7 2738369.4 1896023.6 3280875.7 2623431.4 2992969.5 2427221 2566635.5 2647373.7 2491937.6 0 2837607.1 0 0 2334189.8 3115308 2359643.2 0 1800951.4 0 3259375.2 2350511.4 3607504.4 3011331 0 1860868.5 2005244.4 0 1745300.5 5926516 2497826.7 0 3858574.2 0 2666388.7 2682057.9 2429064.1 2432347.3 2001065 5427936.9 2165085.6 3232875.4 0 0 0 0 0 0 1445888.1 0 3771825.7 0 0 0 0 2694441.1 2681747.1 2725393.5 0 1667288.2 0 2311568.7 0 3059538.3 0 3182526.3 3676970.8 3242342.5 1648951 0 0 0 0 5109874.5 3015155 3264226.6 0 2649443.8 0 1979969.8 2132518.1 2811422.8 3931052.3 5423596.4 3863998.9 2660160.5 2460541.1 2772597.4 2602320.6 3998116.3 2825432.3 2939986.4 0 0 0 0 0 0 3407544.6 1441966.1 2952919 4126231.8 4225736.2 2306015.7 2393076.3 0 3491217.4 1937558.1 3544135.1 2841864.8 2983433.6 2815199.3 2424043.6 1613194.6 2480645.8 2897333.9 2721862.8 3837197.8 0 0 1859647.8 3188187 0 1829283.6 2420008.9 3438801.6 1090984.3 3339193.4 2293170.1 2868630.1 5613019.6 1695811.9 2266138.6 2316324.6 0 3802802.3 3922623.8 2787609.5 3760617.7 0 0 0 0 228.5032_117 - - - - - 228.5032 117 4 228.8127_58.7 4682666 26851185 27897540.1 27593310.8 4520082.9 4638097.6 4371751.8 6065661.4 6390130.3 5993442.4 4429643.3 5260746.3 3932699.5 4709382.3 4544888.2 4159558.7 5019788.3 5576813.5 5671563.9 6119173 6307029.7 5344810.8 4405817.1 3816266.8 5916860.4 28411557.1 28365579.5 13332459 5208060.3 3649947.7 6242309.9 5095475.1 7153423.8 5397231 5268795.5 5204283.9 5895571.4 5634572.5 6054892.4 5157209.6 3041962.2 5052717.6 5243229.9 5057835.1 4796765.4 4868317.5 5420715.6 5758838.7 27152752.5 26528067 22234148.4 21619010.6 28025708.3 27400019.2 4625999 3754160.9 5270625.3 6163476.8 4784952.7 4290330.8 4722654.5 2873447.2 4754824.1 3683100.2 3448061 4131595.3 4779391.5 4407089.2 3433838.9 4318569.2 4029740.9 8240148.4 5332435 3928937.9 27763045.6 27468194.8 3950763.4 4378852.9 5241266.8 4680456.9 5376121.7 3459194.7 4437553.3 5352879.9 3587856.1 6244026.7 5819033.2 3472132.8 6128102.4 9437981.9 3750852.6 4867870.5 17990907 3239242 5581400.3 5332760.4 7960129 25969500.5 25951767.9 20833277.9 22187412.7 29232884 27568537 4276914 4610125.9 4517563.2 4737221.4 7605635.8 3855388.7 3925111 3947829.6 4662682.8 5239389.4 5505773.2 4122496.6 5958764.3 4948409.6 4592814.7 6268934.2 5515788.3 4817334.8 5091795.1 5099486.8 29037267.6 5663736.7 5584041.6 16680668.1 5337772.7 4546351.4 5266481.1 5674354.1 7782745.1 7053450 6305174.5 6515088 4847261 5163093.5 1884013.2 5033745.4 4333274.6 4860487 5106240.1 6074317.3 5550438.3 6774108.5 3444264.4 30362437.4 29797269 20882744.4 23028503.3 34454511.9 22522057.1 6150694.9 5367546.8 5463473.1 3801271.2 5400412.9 4744809.3 10968590.2 4032097.5 5641577.4 5666244.6 4221038.7 5249095.1 3119867.7 6087126.6 6090288.8 6752069.9 5711505.6 2747253.9 4488008.2 3926869.1 4770941.4 28355738.2 25695282.5 3751870.3 4776422.4 4418640.1 5777431.3 4934166 6040272.7 6402555.2 5344403 5031072.2 7406714.2 6890235.7 4650562.4 8904598.8 4431204.8 5736344.1 6795981.9 5331476.3 6992080.9 7229817.1 5311375.9 5172215.5 32130778.7 20835276 19734718.6 18511981.7 27339573.4 26180487.5 4855572.3 1725133.2 4552079.6 3405541.5 3315465.8 3890220.4 5034154.9 4825647.1 6251875 3982218.2 9486326.4 5087202.2 5996006.4 3061788.6 5589430 3498068.4 6859918.1 5640179.9 5135468.3 5232495 27846949.8 28302844.8 4439273.1 5558296.4 3765213.7 4429913.9 4563552.3 4856193.1 3806786.5 18378732.1 6090384.9 5646616.6 5470917.8 6588664.3 6145809.6 5493282.5 6416988.2 5775067.7 5181565.1 4669159.5 5177805.2 27649475.8 27180632.9 17669753.7 4068225.8 228.8127_58.7 - - - - - 228.8127 58.7 4 228.9559_65.8 33909830 32031604.1 31348458.8 30555819 28685484.2 29747114.1 28737171.1 34790736.9 31787094.3 32089889.5 32794862.8 34937832.5 33919019.3 31958689.2 34816975.7 29537566.1 30017781.7 31686538.5 34834133.8 32959566.2 34545366.5 30866430 26683979.3 33791761.9 32415884.1 35129635.9 32451332 34630727.3 37148217.9 29509550.7 31106414 27259170.2 34322729.6 31583228.3 32783821.1 32065927.7 32075637.6 33354304.5 33129015.7 33083477.1 34037561 31341953.3 35684427.6 29518537.9 37469007.3 37070206.5 33555108.1 32322959.1 30557432.2 32841862.6 33972752.3 33687048.7 37144736.2 37543761.1 35604204.7 30196044.5 33274931.5 34771685.6 29824264.2 31792261.5 33492936.8 33276107.5 31729241.7 32707478.8 34878366.5 34391775.2 29454398.9 33951019.6 33190560.7 37433427.9 29835930.7 32327384.5 33090334.1 34859267 33315196.3 33011062.5 31796137.2 34368740.5 32221982.5 34136046.1 33766625.2 35312077.6 36968191.3 29787423.6 28917300.8 31021344.2 33891549.7 31624551.7 33499564.6 30078801 31123161.4 30239674.9 31142539.2 29219877.4 31024328.2 31916133.8 34215981.3 29205581.5 29737244.5 30849925.8 30413223.3 31594726.4 31213786.4 33681998.2 31510493.6 33303126.5 34127367.2 33992117.3 30922511.2 32800186.5 33508168.1 33509410 36587148.6 31850689 33151188.9 32741456.4 34123024.2 32966996.6 33497455.6 31898396 31061373.7 34240448.6 31741894.7 32963610.7 34574716.7 32256644.4 26142651.9 32802373.9 32957342.5 32532804.2 31821347.1 34634605.9 33497067.6 35689852.5 32913388.8 33436410.5 33272773.6 19489029.2 31734363.3 32920467.2 32999012.7 34506460.7 32117697.1 32299557.6 34124430.9 34394794.3 34376203.1 34744543.9 35407484 28550315.1 32330218.2 27140275.8 30848592.1 33544979.8 28417561.7 31367759.8 30467289.9 32560134.7 32565997.9 31769686.2 31667717.6 32774950.5 30957781.3 33766988.5 32285974.3 37034273.7 33759993.1 35161541.6 34344654.7 32147455.9 33145591.1 34802732.7 33762354.8 33379955.9 28569547.4 33961921.8 33533093.9 35781788.8 34543877.3 34195655.6 35128696.6 35315283.2 33523285.5 34639102.8 32898938.9 33581942.9 35244833.7 33309469.4 34209882.8 33112907.2 33652391.2 34032099.5 33810093.8 34397609.8 33616833.5 32550407.5 32078268.2 22101755.7 30400059 31752039.5 31898424.7 30020767 33687452.8 30289907.5 35418826.6 34480210.8 32499901.2 34910973.5 34742848.5 35578404.4 32995187.7 32251480.2 32498449.1 34270503.9 34467261.3 33479051.7 35140005.2 34826088.1 33386899 34312544.6 34159781 32150291.7 33909595.3 32571313.8 33573379.9 33426100.2 32097822.7 33281752.9 32873343.2 34441703.2 32759358.9 32042981 33641930.2 31683688.1 18513599.1 33360871.7 33408854.5 33268397.4 34546197.8 32839733.7 33113288.1 32099331.3 33300540.7 31324050.6 29765732.5 29991723.1 32460884.7 228.9559_65.8 C11000 Dichloran;Dicloran;26-Dichloro-4-nitroaniline;DCNA M+Na Unique NA 228.9559 65.8 4 228.9736_58.5 4803102.5 11348438.5 8346624.8 11225947.1 5358456.7 5973600.1 3242096 6371543.7 4255245.2 7790259.6 2832994.9 5591668.3 4886565.4 5286202.2 3735212.4 2752048 5182856.3 7022382 5076849.1 5125810.9 6283392 6337637.1 3072792.6 3570431.9 7987307.9 8616954.8 8672684 7787374 8087009 5286716.4 5879208.5 5819652.7 3998368.6 4908518 6588138 4622146.8 4711694.4 3457177.2 5822047.2 8078067.1 2803601.8 5673082.4 3950313.6 4698929.5 7024162.5 4100030.3 4597855.9 5755028.2 8837140.3 8725328.7 12354735 14138144.4 10531609.5 9497366.1 5163078.8 6139445.4 5338329.9 6588767.6 5105225.3 4555403 5207322 3949044.8 6103410.5 4452525.1 4561507.4 3563884.1 6674124.7 4481119.4 4284089.7 5270259.5 4718318.3 6994164.5 5126576.2 5377733.4 8992141.6 9189706.2 3397115.9 5728906.8 6263683.7 5998755.3 5324066.6 3499836.2 5015340.3 3955644.2 4671796.6 4445185.3 4745756.2 7481457.1 6648554.2 5802768.4 3003167.2 6680233.1 6958790.1 3625168.4 3237351.5 5876852.3 9660499.8 7985361.2 7974602.9 11160350.7 12126945.2 8647782.6 8075933.7 4258147.2 4628788.5 4236156.4 5020399.8 12001658.2 7804938.4 5718314.4 6190764.8 4296087.4 8417939.9 5996887.2 6058460.5 8492831.3 6916498.9 5441348.9 5487706.8 6113594.9 4289786.9 5323475 5487458.4 8482425.1 4265654.2 4316919.6 7144130 5430954.5 4474968.7 5863773.4 3647777.9 5617832 5196068 4736028.9 3797975.7 5544947.5 3911244.7 1214133.6 6282524.2 3458138.5 4781690 6215711.2 5575976 6079193.7 6318045.6 4608999 8542296.4 8848471.6 12964152.3 12986107.7 6383964.6 4723843 8155508.1 4298001.5 2185802.6 2560536.2 3034431.6 7059739 10453246.3 3572523.6 9348087.2 6127672.3 4023510.7 3723985 3322324.8 5990208.5 4866526.6 4159868.8 3526657.9 2152994 5151219.2 5862996.1 5055717.5 8479796.3 5692923 6202372.1 5682984 7834771.1 7214641.2 6418573.2 4154115.2 7238595.4 4182991.2 6012189 7073862.6 6709063.3 5151915.5 6412566.6 6565991.8 6308818.8 5817333 5521445.5 10104357.3 8697084.5 7596060.8 5855794.3 7169713.6 6725672 10588138.9 11063692.5 8677020.6 8442411.6 6990177.2 3219334 3902053.9 5553251.4 4480692.1 3938180.8 6123749.1 5268267.2 4578575.4 3580433 8624271.4 5776443.4 7322199.7 3634161.6 6724732.6 8310188.5 6254783.2 4249091.4 6505766.5 5222612.7 9161691.8 9096928.6 6022672 6977429.9 4448169.3 4209538.6 4073559.3 6032280.4 8498837.5 12386998.2 5459272.3 4376981.5 0 4106961.1 6327070.9 5930031.1 3814854.6 4015760.3 3909674 3637044.1 6287377.6 7395570.7 7104940 10872451.1 2509269.7 228.9736_58.5 - - - - - 228.9736 58.5 4 228.9861_291.7 1224254.9 0 0 0 0 1468009.7 1983369.4 2222624.9 1663782.5 1105853.3 2116859.8 1349529.6 1315553.9 2086031.7 1825824.4 1487370.5 2136908.5 0 234832.1 1767496.9 1756446.4 1953265.3 998144.4 1064804.9 0 0 0 347625.1 604205 1147250.2 1285994.5 887350.3 1573176.2 0 1005983.5 516807.2 800826.4 902688.5 934952 1086144.1 1008795.6 0 0 1172183.6 0 340046.7 267990.8 0 0 0 0 0 0 0 0 0 0 0 0 1053400.9 0 0 0 0 0 0 0 0 0 1010274.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 381763.6 0 0 1423352.5 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 1637146.2 0 1062797.5 0 0 0 0 0 0 0 0 0 0 0 1588099 678242.2 0 0 1697095.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1245413.2 0 0 0 883272.8 1454166.3 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 986973.6 0 0 0 0 0 0 0 0 0 0 0 0 1381775.6 0 0 0 0 0 0 0 0 0 0 0 0 228.9861_291.7 C15556;C18305;C18310 L-34-Dihydroxybutan-2-one 4-phosphate;1-Deoxy-L-glycero-tetrulose 4-phosphate;2-Hydroxy-3-oxobutyl phosphate;2-Chloro-5-methylmaleylacetate;3-Chloro-2-methylmaleylacetate M+2Na-H;M+Na;M+Na Multiple NA;NA;NA 228.9861 291.7 4;4;4 228.9946_58.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5521750.7 0 0 0 0 0 0 0 0 0 0 0 2526316.5 4395984.6 0 0 0 0 0 1909963 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2880059.5 0 0 0 0 0 0 0 0 0 2416690.3 2708978.8 0 0 0 0 0 0 0 2694675.8 0 2926525.1 0 0 2250691.6 0 0 0 0 0 0 1197553.5 4504852.1 0 0 3003450.7 2133993.6 5788664.1 0 0 0 0 0 0 2553121.5 2600754.7 1952013.6 3869109.5 5306679 3568657.7 3341465.2 0 0 5449907.2 3461893.4 0 6319788 4155297.4 3274325.5 4303630.2 1917344.9 1741093.9 4079638 4983279.4 0 0 3980024.8 0 4226804.7 1099176.5 4114358.6 2493462.8 6148647.1 0 2602459.4 2404878.5 4848176.9 3416503.2 0 2113922.8 2773262.7 4501056.9 2258182.2 2081320.8 1077580 3708602.2 3123714.6 0 0 0 0 0 0 4529181 2684391.6 0 4411297.3 2028264.1 4787125.4 6964445.8 2800180.8 0 1240351.1 3681722.9 4632737.5 5080690.4 4182889.6 3058001.8 2442459.1 3362687.4 0 5218147.3 4102128.6 4959657.5 0 0 1393765.9 3629517.3 0 1689906.2 2063622.1 3449033.9 2433793.7 0 5802915.1 1571436.6 1417720.6 2392138.7 1669653.9 3626766.8 0 4458041.1 2731353.2 1918289.6 2948551.4 2437536.6 3260640.9 0 0 0 0 0 0 0 2205939 4069955.1 1566848.6 2598008.5 1386966 5591998.7 3620633.1 7043109.6 2381362.4 3194358.8 5128871.5 5496725.6 2174597.9 3086559.6 5291078.7 1794703.4 0 3922041.3 1550221.7 0 0 1830051.3 2312047.8 2639137.4 3426646.7 2443419.3 5671490.9 2873200.4 0 3156261.4 3784017.1 0 2770085.3 1546986.7 4326609.5 3345760.1 3823058.6 0 3956455.3 2293334 2502686.2 0 0 2285687.9 228.9946_58.1 C01990;C18665 3-Oxalomalate;3-Oxalomalic acid;Thiometon M+Na;M+H-H2O Multiple NA;NA 228.9946 58.1 4;4 229.0117_32.9 0 3186197.8 0 0 0 0 1469758 0 1280497.2 1392052.4 1338624.5 0 1470277 1378869.3 0 0 1324046.5 0 0 1342933.3 0 0 0 1662766 0 0 0 0 1264183.7 0 1282928.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8929222.4 0 4645634.7 9532913.3 0 1976738.7 3298010.9 5055422.1 0 0 4000410.1 1697899.9 0 0 4476705.2 0 2750280.2 3526651.1 0 3566968.1 1673819.6 2788730.7 0 0 3998663.5 0 0 4159762.9 619553.1 3442004.3 2691757.6 0 1771921.5 2451247.6 5244452.3 6579768.8 0 0 0 2357770.4 1268975 2780216.5 0 1326175.8 0 0 0 0 0 0 7236350 6658579.1 0 0 652187.7 0 2217334.8 3595918.7 4989902.1 0 5155702.1 0 6239983.6 2101581 3300901.8 0 0 0 2676432.4 1684550.9 0 0 2230580.3 0 0 4520117.2 0 3237891.1 1017136.1 1248429.9 2695356.4 0 3128073.4 3520153 1756919.6 1061438 0 694429 0 0 0 0 0 4650093 4065926.5 2141324.4 0 0 0 6700052 0 2634363.7 6148678.5 0 3082342.9 0 2213331.4 6919858.5 0 1060436.5 0 3450950.9 3727888 2007864.2 0 0 2427950.3 0 0 2387027.4 1984432.4 0 0 0 0 0 3972119.7 0 0 1259255.8 0 0 0 0 0 0 4168901.1 0 0 3137152.9 0 0 0 2697647.8 4109736.8 0 0 0 0 9333789.4 7788878.4 0 0 0 2992175.6 0 2980406.5 0 2544667.5 1270769.6 972895.1 1051493.7 2732437 3593861.6 0 1243650.8 0 0 0 303917.4 0 0 0 0 0 2927861.9 2891195.7 207691.8 1108544.8 1801198 0 0 2819242 806378.8 596905.4 2092853.6 3144369.1 2751513.6 2211331.4 1786830.3 0 4306187.4 0 0 0 8611770.6 2258144.8 229.0117_32.9 C08461;C08462 Thiarubrine A;Thiarubrin A;3-(5-Hexene-13-diynyl)-6-(1-propynyl)-12-dithiin;Thiarubrine B;Thiarubrin B;3-(3-Buten-1-ynyl)-6-(13-pentadiynyl)-12-dithiin M+H;M+H Multiple NA;NA 229.0117 32.9 3;3 229.0253_65.2 0 1427128.6 3872237.4 3271570 644541.5 0 1022665.6 0 2205143.6 1963058.4 0 1398266.9 0 9383771.8 0 5138516.1 4707511.6 0 0 1308556.9 4363691.5 5628945 912363.7 1067449.9 0 0 0 869978.3 12657202.9 5824894.8 1919753.1 3045363.1 0 0 7475745.1 10564728.9 0 1213428 4658635.1 841180.5 0 0 0 1205095.7 5806613.5 0 1981998 0 1903481.8 1000079.9 2504738.4 0 11544019.8 0 0 722588 7054275 0 0 2486188.8 2063727.7 2298503.1 0 0 1856651 1463992.1 3317608.2 0 0 3137685 1878606 0 6629648.5 1889486.5 3930886.8 0 0 0 2001208.9 0 1673398.3 1066992 12846958.8 0 0 0 0 0 3527808.7 0 2047446.7 1479938.3 0 3721932 1050505.4 1944453.7 0 0 0 0 2638144 1627062 0 0 1355533.2 6427635 0 0 0 947626.1 0 0 0 2108867.2 3662020.6 0 0 0 578548.7 1234830.9 1351133.6 6759299.6 3211585 0 0 0 0 901176.1 5020698.6 0 509816.4 0 5902308.8 0 5661115.7 0 953170.5 0 1339222.2 580664.3 0 0 2086394.5 7640263.3 0 12233009 3480044.7 0 1827132.9 3583828.8 732712.4 0 0 0 0 0 1178877.5 0 11288538.7 5611560.8 0 1060092.8 3110224.7 2580667 0 0 0 0 0 0 0 0 0 0 0 3852495.3 0 0 0 0 0 0 0 2939457.9 849338 0 3162632.2 0 0 0 9840727.6 0 0 0 5343587.2 1409756.5 2422961.7 0 2110295.3 0 0 0 0 2278445.1 0 0 1992432.8 2144333.1 0 0 0 0 0 0 5821996.3 0 0 0 748291.6 0 0 2165562.6 0 0 0 2890999 0 10055474.8 0 0 1575314.1 0 0 0 0 0 0 1527127.7 0 1816015.3 0 0 0 3622858.1 0 0 0 229.0253_65.2 C07732;C14409;C18987;C19029;C19140 Dibenzo-p-dioxin;2-Hydroxydibenzofuran;Dibenzofuran-2-ol;Fonofos;Dyphonate;Fenazaflor;Tarzol;Phosacetim M+2Na-H;M+2Na-H;M+H-H2O;M+2ACN+2H;M+2ACN+2H Multiple NA;NA;NA;NA;NA 229.0253 65.2 4;4;4;4;4 229.1182_66.4 5552825 0 0 0 4483716.5 3506124 2798781.5 3314640.3 2549303 3933675 3277579 1701040 3530033.5 3857610.7 0 1449840.4 3381338.6 3678919.9 5188505.3 4396587.6 3243623.6 3570277.1 1597732.7 2777533.9 3885876.5 0 0 7658363 6069598.3 4141295.5 3408489.8 7755135.8 2507685.2 2041341.1 4513855.9 2029212.6 1713736.8 2791255.8 2409298.2 3589972.2 817382.3 877534.4 0 5764149.8 3446223.5 4180328.5 2214263.4 2717625.4 2121924.6 0 3792058 0 0 4711423.3 2377312 4059514.7 2687352.3 2607363 2711990 3332466.9 8632117.1 6926451.1 4110980.2 4063723.8 4878885.2 3742312.9 2989930.4 3899360.6 3312164.6 4992573.7 3325829.9 2696567.4 3252223.2 4744157.6 0 5029021.6 2050543.9 4352437.7 3981088.2 1607541.1 1123290.5 4011485.9 7812517.2 1261642.4 4706352.7 3050477.1 4187116.9 4414994.1 3758727.9 0 2974855.3 0 1616101.3 3463922.7 1692916.6 3253520.8 2348527.6 0 0 1819390.1 2772772.4 0 3407035.6 3777239.3 6323092.6 5289881.5 5116980 6265659.8 2599822.4 0 5664067.3 5651750.5 6317927.6 3171988.9 3228845.4 3450181.2 3034949.2 1261542.5 4949417.7 2636217 2695238.1 2704836.2 1125427.9 0 1473849 1953743.4 5381060.2 2059272.9 0 0 1698796.2 4119866.1 6176778.2 4558613.3 1916982.6 3888500.5 2103771.5 1312466.1 2795991.7 1941843.5 4568217.3 2741480.8 4162425.3 2789791 5136857.4 3467240.5 0 2178447.8 0 0 0 0 0 1293584.7 0 2011862.7 1990906.7 2772599.2 3166226.8 4495172.5 2881407.7 4182410.1 2640640.8 2023765.2 0 8953545.3 2494270.9 1515258.8 3118064.3 2606066.8 1650774.1 4427244.1 1841564 0 0 3451677.5 3435178.9 6563360.4 4863758.4 4077210.2 4182606.4 4490746.7 2097307 2967639.9 5040765.5 3999993.1 0 0 5505210.9 2590296.7 2587215.4 3599730.8 1848066.4 5832545.9 4835390.2 2385428.6 0 0 0 0 0 0 4761095.6 3057784.2 3931571.6 3732825.2 3350433.8 3459898.1 4401235.1 2561766.4 3354296.3 3959444.2 10189750.4 2608636.9 4147069.2 4577785.6 4059236.6 5220349.5 3307247.8 3839535.2 2469297.5 5492652.3 0 2753344 2516299.6 4062596.3 1997634.4 3458445.7 1906192.8 2806498.6 4563615.3 4803731.6 3205442.3 1527092.6 3409412.1 2618133.9 5332503.8 1975763.2 6368302.3 2521182.6 2131020 987718.3 2010976.4 0 0 0 0 229.1182_66.4 C13733 (S)-ATPA M+H Unique NA 229.1182 66.4 3 229.1296_73.1 0 4229323 3169150.6 4205577 0 0 0 0 2486509.4 0 0 0 0 0 0 0 0 0 0 0 0 1050338.7 0 1053168.7 1629208.3 3906466.8 4196295.1 0 0 0 0 1469408.3 0 0 0 0 0 0 3077805.8 0 0 0 0 0 0 0 0 0 2679077.3 4097461.2 4408008.9 5465573.1 0 2985866.8 0 0 0 0 0 2271113.9 0 0 3986528.9 0 5784820.4 0 0 0 0 0 0 308527.3 0 0 4430784.3 0 2305416.9 0 0 0 5722155.4 0 2545969.2 0 0 0 0 0 4624781.6 0 0 4090410.5 0 0 0 0 0 2724814.4 2445958.8 2870025 3621540.9 2805290.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2833778.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1732345.6 0 0 0 0 0 0 5313999.2 6845037.3 3379924.8 5540393.5 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 2727294.3 0 0 0 0 0 0 334284.2 0 3582223.5 3515396.2 3979676.7 4358588.5 3184557.8 2132829.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4858018 3277684.9 0 6204744.8 0 0 0 0 0 0 0 0 0 0 0 4571049.5 801004.2 0 0 0 0 2433891.5 2566932.4 0 0 229.1296_73.1 C06656 Deoxyguanidinoproclavaminic acid;Deoxyguanidinoproclavaminate;Deoxyamidinoproclavaminate M+H Unique NA 229.1296 73.1 3 229.1423_219.8 0 0 510780.4 0 0 0 0 826015.6 699215.1 521737.6 677299.8 395950.4 278339.6 0 283517.1 710874.4 0 232048.3 0 0 622662.4 800375.4 241318.1 1213812.1 632114.6 0 0 0 0 1219698.8 215222.8 744646.1 535793 0 0 0 816653.8 0 587277.6 151709.4 529742.6 0 330592.4 0 0 0 0 0 650382.5 0 0 0 0 0 0 0 0 0 826461.7 0 0 0 0 0 0 0 0 0 0 0 0 345188.6 0 0 0 0 270728 0 0 0 0 0 500110.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 977669.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 586403.2 0 0 0 0 0 0 0 359176.3 0 0 0 0 969871.9 0 572439 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341835.4 369735.3 0 0 0 0 0 0 0 0 0 812962.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1028755.5 0 0 0 0 348053.5 0 0 0 0 677892.6 0 0 0 0 0 0 254219.6 0 0 0 0 0 0 0 218807.6 0 0 0 504499 0 0 0 0 0 0 0 0 0 627410.1 0 0 0 0 0 1137986.3 0 0 0 0 0 0 482628.4 0 0 0 0 0 0 0 525686.4 0 0 0 0 0 0 229.1423_219.8 C16308 Traumatic acid;(2E)-Dodecenedioic acid;Dodec-2-enedioic acid M+H Unique InChIKey=MAZWDMBCPDUFDJ-VQHVLOKHSA-N 229.1423 219.8 3 229.1432_33.4 4142717.8 696028 533206.1 0 2958948.7 4008764.7 3253827 2464219.2 1061000 447384.5 2789874.2 502054.7 0 0 0 726038.7 0 491277.6 0 646868.4 8009689.9 685500.1 1399100.3 1266663.3 480632.7 0 3376747 6652202.5 0 0 0 621770.3 1054443.8 517907.3 0 874033.6 1326605.8 0 580241.3 0 1288556.6 0 0 0 3755803.3 0 631092.5 0 553687.6 659171 0 0 0 3030140.8 5452506.5 0 2623055.5 4322160.5 2983360.1 0 7167512.7 0 0 0 32301.2 0 0 0 2558109.2 2602597.5 0 2370134.5 2283947.9 0 0 26561.9 992139.5 0 433832.9 0 0 0 0 0 1107101.8 0 0 552658.9 3078888.9 1176423.8 0 0 0 79801.5 2990591.2 0 0 279059.8 0 0 1227308 0 0 0 0 0 0 0 1962480.2 0 0 0 0 1961306.3 0 2240817.5 0 0 4079579.7 0 0 4733077.6 2904408.1 0 0 2972705.7 0 1456834.3 0 0 1383923.6 0 1239577.9 5835644.1 3545643.7 0 1109928.5 0 0 0 0 4473097.2 0 0 0 0 3509390.2 0 0 0 0 0 4227259.4 831910.7 2046562.4 0 739558.5 940454.8 0 810687.5 809724.3 842041.6 0 1125943.8 0 838862.7 0 0 2527242.4 0 0 2313329.1 0 0 0 0 0 0 0 904503.4 9924893.7 5386171.8 880299.8 760549.3 0 0 0 714029.7 0 2556145 748110.8 0 0 0 763439.3 0 0 807213.8 912234.3 499557.5 2245545.2 0 502941.9 0 5798911.7 0 2751713.1 0 4891190.3 315260.9 0 0 6258415.3 0 0 6568624 1989521 1047698.6 0 3484801.1 0 0 0 0 2116597.6 203058.1 0 0 0 0 940167.6 0 0 0 478436.1 413188.2 0 522603.1 565464.7 469064.9 450552.1 313223 461477 0 471031 2077360.6 4491883.5 229.1432_33.4 C16308 Traumatic acid;(2E)-Dodecenedioic acid;Dodec-2-enedioic acid M+H Unique InChIKey=MAZWDMBCPDUFDJ-VQHVLOKHSA-N 229.1432 33.4 3 229.1548_60.8 143536348.1 178608207.8 167224450 167177091.4 201435457.9 258788278 162862164.7 199585057.9 251778426.8 500446084.7 178993174.7 240241801.2 215130480.7 203363146 222947136.2 134498490.1 210855894.1 240967042.3 414089268.1 220508768.6 233250056.6 307288111.8 147813454.6 177576310.6 228550738.9 174309180.9 172521421.1 404631669 386013211.9 171553791 244105199.7 198361591.8 186332402.7 181399112 235627460.8 171934497.2 180220832.1 233601438.3 185227748.6 216824491.8 187094863 228908322.6 211294226.2 185173400.5 407576470.5 268397554.8 149577085.3 156428025.6 167815096.6 165504433.7 162237409.6 124175436.3 132362439.9 137066079.3 276447983.2 203810495.3 274990671.7 331384885.4 193729517.7 265901250.1 340399915.1 293249089.6 236233661.8 252698946 324878126.6 219802852.6 222050092.3 152399177.8 238573283.9 400482979 219571156.6 262627218.5 244852362.8 271367478.7 147408599.8 153431657 206667336.8 260331309.5 331046837.9 166403766.7 260142034.7 163076544 268811805.1 101061219.2 247939881 207148277.9 253053783.7 198164122.3 313713610.7 250007878.9 120798397.1 204168511.2 147251552.3 178447975 111828595.9 282142166.2 224470659.8 138019688.5 138029269.1 99884535.1 116180267.5 154877152.1 148415548.3 238785882.3 313858352.2 234021265.5 254236414.3 314601074.8 212404040.6 405986789.3 370470750.6 216467858 397067239 267638262.9 248234120.4 311550236.7 239800655.7 196155889.7 278254473 193904995.4 194030522.2 279825654.5 205367684.7 147560031.5 208141496.6 174611118.6 195499498.1 188089924.6 172204442.9 301283082.1 114094024 295461840.8 243555194.4 227412543.1 129099992 281514305.5 204452716.4 36711318.7 180886276.8 169304276 229610075.2 356789172.2 185958239.1 162328896.3 277364115.2 198585794 198573751.3 204842865.4 118478240.9 105892145.5 128750926.1 79039838.7 296880006.3 209353884.7 210514169 130816120.6 126150936 202110143.5 212395897.1 201918447 329388916 244918708.7 121729310.9 159350226.5 285367481.4 349228276.1 214973464.4 173338262.9 204612736.2 125213747.4 146308575 282946495.7 286824001.3 150355581.2 118340300.1 163927526.7 159168118.9 200533810.8 362794912.7 227831744.7 236904436.1 300287377.9 175572096.2 177473068.7 332251215.8 209036252.9 286539449.9 209149303.2 343036991.5 168655379.4 249488647.7 188508202.2 246231920 370539803.2 334568209.6 211232302 227985055 218006269.9 130619105.1 130864439.6 161501350.4 153148943 268656095.1 202281426.2 240942164.7 278785703.6 278255001.3 234661641.9 233978465.7 182627167 216738676.4 206493030.1 406345188.9 194868819.4 280667581.5 243336041.9 230933984 476024472.2 194741067.2 267782900.6 246302271.4 296168099.2 177588906.9 174108603.7 226243522.5 278991421.7 180657727 241356578.2 200696571.4 265471744.9 469739179.5 283175619.6 185515105.5 195755986.1 81744537 204139570.3 306188985.6 220323279.9 194806470.4 199687979.4 145140387.6 158474357.1 199129177.8 142903057.5 139418493.6 122528450.7 161511043.8 229.1548_60.8 C02278;C06546;C07056;C07144;C07241;C07513;C11703;C15324;C15423;C18230 Dodecylaldehyde;Dodecyl aldehyde;Dodecanal;Lauraldehyde;Mescaline;Isoproterenol;Isoprenaline;Metaproterenol;Orciprenaline;Salmeterol;Methoxamine;L-Isoprenaline;Levisoprenaline;Androst-4-ene-3beta17beta-diol diacetate;3beta17beta-Diacetoxyandrost-4-ene;Androst-4-ene-3alpha17beta-diol diacetate;3alpha17beta-Diacetoxyandrost-4-ene;Calcitroic acid M+2Na-H;M+NH4;M+NH4;M+NH4;M+ACN+2H;M+NH4;M+NH4;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H Multiple InChIKey=HFJRKMMYBMWEAD-UHFFFAOYSA-N;NA;InChIKey=JWZZKOKVBUJMES-UHFFFAOYSA-N;InChIKey=LMOINURANNBYCM-UHFFFAOYSA-N;InChIKey=GIIZNNXWQWCKIB-UHFFFAOYSA-N;InChIKey=WJAJPNHVVFWKKL-UHFFFAOYSA-N;NA;NA;NA;NA 229.1548 60.8 4;4;4;4;4;4;4;4;4;4 229.5949_100.6 3670187.6 1992158.5 1877238 1993506.4 2156403.2 914326.6 1023547.9 849566 940312.8 935370.7 911055 965459.5 997362.5 845148.5 1022013.6 783364.8 893572.3 890223.2 755676.5 1103747.7 927818.4 1115300.4 1571071.4 996915.4 920307.7 792571.1 1002325.4 1018439.6 1300298.7 834577.8 810778.1 947995.7 1072381.5 923281.9 1567379 878823.9 919195.2 977890.2 890824 775360.8 1262906.6 1166823.7 981133.9 1678026.7 1870828 1737956.3 2012648.9 1815424.3 1402014.5 0 4169021.6 4218622.4 3005864.4 2869430.7 1049318.7 878133.4 1070612 1164485.1 1068213.1 1078572.8 1121290 948879.6 1466132.5 1059866.3 1459640.8 1599688.9 1077119.2 1027696.2 1291203.6 1797916.5 792134.1 843972.7 1105435.1 1224714.1 2505780.5 2399167.8 1151576.4 1722341.9 1252216.3 1285250.1 1192814.9 1935933.8 2382048.4 1072206.6 882119.2 1010146.8 1010671.8 1044472.4 1003011.4 931471.9 1004808.2 889039 1002472.9 759495.9 1084893.8 978143.2 1001265.3 1227085 1374995 2565002.7 2894296.3 1482000.7 1299750.8 613371 1205854.2 1108741.6 1636561.3 959426.1 1065895.4 1572987.2 1586020.6 1532416.2 1391307.3 1279207.3 1699726.7 1142285.9 1039031.9 694741.9 1047630.7 706756.5 764893.2 700608.1 652700.3 688349.1 1167046.7 844210.3 2004500.1 1000991.6 880250.3 1152502.4 701792.2 936996.9 1045407.9 1328368.2 857604.7 1262663.8 591552.6 0 918609.7 1474338.1 1053733.8 711252.5 1139619.9 658557.2 1156644 1454311 2743312.3 2327543 4222683.4 3105002.2 2627000.5 0 0 571743.7 1265745.4 0 391661 910442.5 786723 1354889.2 736838.1 1466759.1 3148020.4 779572.2 1265213.3 1298804.3 1114920.6 1105583.7 1308782.9 1240078.9 1120208.8 1112195.3 669225.2 3100867.9 0 793997.3 1411972.3 1245218.6 778468.4 2102716.1 1971174.9 1090544.6 946912.2 1106606.5 1056841.3 1147063.6 1040285.5 968087.2 1758782.1 839778.2 969940.7 1248611.3 1300291.1 873716 776091 868920.1 1716614.2 1138966.1 2162079.7 3280874.6 1800428.1 1165653.5 1432614.9 581527.8 1752060.9 1486527.9 1339090.6 1456267.8 1533927.4 1435919.5 1387843.4 1583798.5 348900.8 1629200.6 1608463.1 1713690.2 1433828.5 1204873.1 787951.1 1052386.3 1576629.9 1486941.1 2487408.7 3142430 1755772.7 1619981.1 1395980.1 1382952.1 1085025.4 1257956.7 1111150.5 512514.9 718875.6 932075.8 0 583172.6 984546.4 1194212.7 691648.1 786315.4 540682.9 291359.2 780397.9 1901493.1 806149.9 1247682.4 579418.3 229.5949_100.6 C00143;C10544;C12437;C13680 510-Methylenetetrahydrofolate;(6R)-510-Methylenetetrahydrofolate;510-Methylene-THF;1-Acetoxypinoresinol;Medermycin;Lophotoxin M+2H;M+ACN+2H;M+2H;M+ACN+2H Multiple InChIKey=QYNUQALWYRSVHF-PZORYLMUSA-N;InChIKey=NATDFORNCKZPCI-UHFFFAOYNA-N;NA;NA 229.5949 100.6 4;4;4;4 229.9414_61.9 4854041.9 0 0 0 5239399 2808898.9 1387276.7 4275424.5 1467174.8 1841097.8 1505548.8 0 1040126.9 1270952.1 0 1108319.6 7007522.8 842524.6 0 1675574.1 928044.2 0 1798057.3 0 2488109 0 0 0 0 600985.7 0 1790122.7 712235.2 1011181.7 2889017.1 2472053.4 908775.3 2694402.2 4911732 1375567.9 1748042.2 0 1690765.5 910637.9 1034436.6 779457.2 1376126.1 872802.2 0 0 0 0 0 0 2122666 2095584.2 1300859 1534336 1859399.1 1044927.6 5000417.7 0 1138646.2 1307668.6 0 437000.2 518160.2 0 5051350.8 3062971 0 6408755.7 1424559.2 2042048.8 0 0 0 0 1992181.9 778924.8 2366934.7 2133426.2 2893221.7 879284.8 2553450.8 645013.3 4307839.6 535299.8 1015261 0 1452122 0 0 1273704.6 535202 422764.8 2863871 0 0 0 0 0 0 2572664.7 1616482.6 1436398.3 365383.5 2224153.9 4319407.5 948708.3 0 2356694.2 209564.4 5437032.9 1610717.7 558383.2 1281764.3 0 3333908.3 3495457.9 0 0 661298.6 0 763950.1 1891357.3 0 0 368658.3 0 1892614.5 0 3039853.6 2343327.8 1579658 0 3369173 0 2350569.4 0 0 1099336 0 0 0 1888274.9 0 0 0 0 0 0 0 0 0 5362691.2 430764 0 0 1158618.9 0 1827787.9 0 1430602.3 2804183.7 3778453.7 0 1079508.2 4017937 0 1258318 519881.4 226663.7 0 0 5781120.1 1518832.5 1212107.9 745941.5 1223629.9 1041783.8 0 1919267 1665146.9 1940560.1 0 828720 0 2914761.5 0 752578.3 0 0 2583824.8 3557676.3 920055.1 0 0 0 0 0 0 0 1687430 0 2312818.1 1489788.3 2839533.3 2915947.5 0 1315602 1055887.2 3678073.9 1276804.3 0 1512441.3 393516.2 1656337.6 811556 433690.1 1087408 1712603.9 0 0 0 0 1804567.7 1698353.9 6194971.4 3415742.5 0 0 0 1398588.2 0 270465.1 1251605.7 1012894.3 0 545155.3 5264201.4 1744753 4233519.5 0 0 0 0 229.9414_61.9 - - - - - 229.9414 61.9 4 229.98_71.2 341604 2972341.6 2787416.4 2760196.8 517952.9 0 0 580721.2 0 0 2250047.2 0 189012.8 0 0 0 199500.3 2120534.8 0 74794.7 0 0 0 487519.2 0 2716186.5 2616992.9 1953602.2 0 2960599 363172.7 1488701.8 1331929.7 206882.3 0 435592.3 450431.8 0 0 807238.6 0 0 0 0 0 0 0 0 2372844.2 2319551 4555415.2 3730072.8 2214079.4 2391884.2 0 0 0 0 296526.7 517344.6 0 3452890.1 0 525701.9 494041.7 1523219.7 0 0 2942233.6 1220449.4 1110659.2 0 0 0 2420245.9 2471139.7 0 0 378450.6 0 606622.1 0 971177.9 304043.1 303789.5 0 2350266.5 471893.3 0 624163.5 214595.3 462827.4 860936.5 0 0 168077.7 1479619 2508161 2402463.2 4695008.8 4436704.3 2670199.3 2463872.4 0 0 0 336254.9 354439.6 349250.6 384638.8 0 430259.7 0 2597660.3 1395052.8 0 1370526.3 807216.6 328777.7 851697 0 942626.1 348866 2485408.7 0 1989614.2 0 0 619949 0 0 811555.4 0 0 0 694472.7 1232681.5 0 0 0 0 0 0 0 403430.4 0 2895896.2 3241596.1 4004185.7 3581017.4 2255252 778481.9 0 376571.4 0 0 0 0 447488.1 0 0 0 741873.5 0 2163957.7 0 0 0 1510504 0 0 0 1382719.7 2335234.5 1441403.2 380617.3 601155.5 0 0 0 0 0 0 0 391000.7 315423.9 0 329041.1 1302375 0 0 0 0 394786.6 0 0 3371282.6 2948920.4 4318468.5 4418205.3 2438072.1 2586276.5 0 1167165.1 0 0 0 0 0 640640.1 210516.6 0 0 0 372822.3 1115956.3 0 226627.3 0 0 0 0 2487581.2 2388092 1508981.8 0 448619.1 490025.2 0 832675 0 0 0 0 0 0 0 315003.7 622584.9 0 0 0 0 2020689.6 1987564 4139455.7 1598792.4 229.98_71.2 C01005;C02532;C14843;C14845 O-Phospho-L-serine;L-O-Phosphoserine;3-Phosphoserine;Dexfosfoserine;O-Phospho-D-serine;D-O-Phosphoserine;4-Bromocatechol;4-Bromophenol-23-epoxide M+2Na-H;M+2Na-H;M+ACN+H;M+ACN+H Multiple InChIKey=BZQFBWGGLXLEPQ-REOHCLBHSA-N;NA;NA;NA 229.98 71.2 4;4;4;4 230.0003_118.3 0 0 0 0 0 0 1806648.9 0 0 0 0 1547289.1 0 2232982 0 381319 930514.8 823027.6 0 0 0 405227.5 1480699.9 0 991384.2 0 0 0 1789959.5 3865717.1 2481100.3 1292024.6 0 0 3191676.3 459353.1 724386.8 0 1521865.9 668110 638412.7 1559322.7 560589.9 481501.8 0 1047452.6 1356743.7 1016965.4 1663804.7 0 0 0 0 0 0 925480.8 700371.4 294195.3 794054.5 1188471 1242692.9 2243015 1863002.1 1306773.6 679076.1 1212683.9 4296535.9 0 1818565.2 1580563.2 1087221.4 1305287.8 463064.6 2472372.8 0 0 812707.9 1314493 723565.1 1426859.3 287311.7 0 0 1298505.7 1122164.3 1657137.7 0 1621905.4 2395232.7 2008687.5 3128396 0 729102.4 1496511.6 1597124.8 1134695.4 1572200.1 0 0 0 0 0 0 1444916.9 0 0 264484.3 0 3002813.7 0 2203206.8 2307849.6 1967451.5 953080.4 2093864.6 1811038.6 0 761621.5 248832 1626470.8 1006278.4 0 1810877.3 0 1349186.6 298127.3 3785108.9 1101830.9 916652.9 656053.7 3764175.3 1116309.1 1237423.6 466695.9 1652982.3 976630.4 0 0 1584734.5 883699.9 663116.8 825261.6 950798.2 0 1139335.3 2932923.3 0 0 0 758766.3 0 278191.4 0 851485.9 1744935.3 1699225 2304795.3 0 737923.1 1724186.9 2179931 1334814.7 1089192.5 493479.9 1147495.3 1382701.7 1326122.4 1683396.8 1355072.5 957593.4 1540591.9 784083.7 1465252.5 0 0 1334371 1177671.1 1088629.1 0 5773741.1 796077.6 0 1186271.1 920476.1 0 1977153.7 0 0 0 973216 438962.7 0 0 1344243.5 0 2136861.6 0 0 0 0 0 0 1741605.8 654600.2 0 247801.5 3325678.4 0 1961942.1 0 2540180.5 964774.8 2251042.5 0 0 314481.9 593680.5 0 0 0 0 1783575.4 0 0 0 0 1097313.2 0 0 248670.3 0 0 285857.7 1011175.3 0 979654.8 754828.2 2116398.7 0 2629229.4 789457.7 1763881.9 0 0 0 336932.4 1810235.5 230.0003_118.3 C03149;C06755 N-Phosphotaurocyamine;Taurocyamine phosphate;N(omega)-Phosphotaurocyamine;Chloroacetic acid;Chloroethanoic acid M+H-H2O;2M+ACN+H Multiple NA;InChIKey=FOCAUTSVDIKZOP-UHFFFAOYSA-N 230.0003 118.3 4;4 230.0376_62.7 6309834.4 0 2529504.4 0 2579928.1 0 4212573.3 4824240.9 0 819990.2 3199761.7 5177338.6 3854150.2 4251325.2 2796455.7 3084529.4 6151842.3 6771278.6 0 4265657.3 4383477 3569117.9 3414111.8 3825895.8 3106896 0 0 0 6219418.5 3509178 5924676 4812603.3 6048599 4496035.6 5201110.2 2838189.1 3535839.6 0 5058008.4 4570806.5 6261165.4 3000117.8 4807728.3 6044213.5 6571013.2 4410813.3 4610259.7 4507992.4 2531904.2 7628138.4 0 0 4515353.9 1657365.5 4358945 4023741.3 5025375.7 5228947.1 4510166.7 4619577.6 4828106.4 2205218 5869744.6 5896780.9 2515922.5 5598322.4 6484862 1852702.1 4213789.7 3597440.5 2258042 4205567.5 2761374.6 8605595.3 0 0 4137582.8 6044169.9 4511936 3529279.3 5999352.5 6193775.7 4673271.1 3788733.5 4174331.2 6323327.3 4740911 4890426.9 6187106.1 5622286.1 4404611.7 2626522 3852998.2 5572980.2 2940351 3212104 4003551.6 4649745.8 1968855.5 0 4448302.8 0 8716395 0 3456148.8 2433627.4 5165749.8 5965798.2 3826121.2 2961622.6 0 7343631.4 3610848.7 4268425.6 6507683.1 5105899.1 3122390.6 5439973.6 2137180.1 4001111.6 4733964.7 4107797.8 3778134.3 2676021 3524828.5 3638919.5 1600020 5034678.3 5737336.9 5626289.2 3669627.4 4448323.5 4989648.2 4385218.8 3863729.3 3520282.6 4420948.7 0 2964271.9 0 3095587 0 5750601.5 6092204.7 2702188.6 4344717.3 3831378.4 0 6826119.9 5031273 3682794.7 3732882.6 0 3611679.1 2955134.9 3206204.4 0 5188500.4 0 2560278.3 6313707.4 4808054.4 6679214.9 4377716.7 2986114.8 2955422.9 5127532.6 4473658.3 3891498.2 3834265.5 5392692.1 4189960.5 5940974.4 2755969.5 1612563.9 9007110.3 5940157.4 4799643.9 4427362 6562362.3 4451258.2 2041368.6 4459746.3 5541656.5 3431873.3 4352191.8 3736906.2 1556076.1 2885832.8 4643788.3 4281979.8 5060392.9 5964580.6 2477565.4 5572932.2 5983472.6 0 0 4476531.8 2414637.2 3076648 0 5178125.3 5137545.4 2372754 5530595.5 5763299.2 3422975.4 5261226.5 0 4194091.1 4097760.9 0 3731262.6 3853615.7 3538589 5125278.3 3665553.4 0 4817750.7 4807071.6 5521757.5 0 0 3726283.8 2731879.9 5484413.7 2613983.7 3484316.7 2936176.1 0 5632866.5 4648750.2 4405735.8 0 3394034.1 3643013.2 7297701.4 4460492.4 5135674.7 6321740.4 2386493.2 0 2865686.7 2846959.9 9246715.5 0 230.0376_62.7 C11038 2-Deoxy-5-hydroxymethylcytidine-5-diphosphate M+ACN+2H Unique NA 230.0376 62.7 4 230.0448_69.5 995936.1 0 0 1151959.6 0 0 409761.4 0 0 0 0 0 0 0 0 0 0 0 0 563934.1 834997.2 1725868.9 0 0 816932.2 0 0 0 795113.2 0 0 0 0 0 0 1375513.4 0 564430.7 0 0 6230807.7 0 0 1976201.8 0 0 1530779.5 673986.5 917606.3 0 0 5642844.8 0 0 0 0 0 562423.8 5740805.5 4353735.5 0 0 0 0 599443 0 580785.8 0 0 466045.4 0 497113.5 436212.3 782033.4 0 0 0 0 1892085.3 483314.7 510957.8 0 484928.8 0 658682 1164267 0 0 0 0 1675388.6 0 0 701273.8 0 499068 0 0 0 480220.5 560842.5 0 236710.8 0 0 0 4106704.2 283229.2 577669.2 484182.6 0 0 0 1685348.3 4293544.7 0 0 0 270163.4 0 0 0 767193.7 0 0 0 0 0 0 0 205325.7 0 0 0 0 0 0 0 0 0 0 2216613.1 0 0 0 250078.4 0 0 0 0 0 0 0 0 0 0 0 0 0 488622.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5329104.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 542396.6 536446.5 0 0 0 0 0 0 0 0 0 0 1554233.2 1962156.2 0 0 0 1266280.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110856.8 0 0 0 0 0 0 0 0 0 0 0 0 4145983.7 0 230.0448_69.5 C11178 Resazurin M+H Unique NA 230.0448 69.5 3 230.0514_63.3 6536950.2 0 4036330 4101824.2 7189289.5 5820049.4 4119978.9 3494783.9 5338105 5654109.4 5319910.4 4407404.9 6391953.7 4929851.2 4092445.7 4962305.3 4449934 5156466.4 4849585.9 4486552.2 3386430.2 4896751.5 4864083.7 4635118.1 5748043.3 0 4447115.9 3832012.5 5450999.1 6069134.7 4647844.6 5435917.2 4317566.4 5008094.7 5587369.9 3814276.6 5050615.5 5586036.9 3478524 5701790.6 6753401.6 4972902.4 5207431.3 7374239.1 6687720.2 7070122.3 7978767.2 7380541.2 3846232.4 4024332.4 6762791.1 6459988.8 3457920.6 3866450.3 4916766 5684745.2 5202454.7 5406108.1 6466004.5 4931540 5465241.7 4261565.3 5841308.1 5126640.2 5400049.6 5897356 5143237 4898289 6527195.9 6223905.6 5034242.7 5386682.5 6324284.7 5796441.3 4530911.3 3687931.1 5754891.5 7226354.4 5308360 5471709.2 5826439.9 7071272.4 8924200.1 5160830.5 5766213.3 5103349.8 6200751.9 5159900.1 4404802.5 5190145.4 4887845.8 4419436.5 5931955.1 5646763.7 6132536 5063607.4 6471538 2416918.3 3598087.4 3824978.2 5211417.7 2382443.8 4352506.8 3554837.8 5174320.9 4431468.4 5282241.9 5963796.1 7215435.5 5476219.8 6013668.7 6464954.9 6457816 5401323.9 5768529.5 5376288.3 4686628.3 4415723.8 4745422 5164737 5440836 5520107 5239748.3 3417416.1 6439006.8 5857123 8674434.3 5187224.3 3442347.1 5199472.5 4770231.7 5711114.8 5842388.3 6469411.5 6223011.3 5478609.7 4150428.2 0 5012074.6 8244965.8 5340023.3 4477655.7 6923792.9 5569121.6 5722344.2 5451582.5 6114154.3 4575603.8 4817022.2 4424446.6 5713002 1519341.2 5002909.1 2762118.4 5935368.5 3035694.3 5452626.5 4667838.8 6385779.5 6277450.6 4521033.2 5672497.3 7128747.6 6051254.2 4645377.8 6140102.1 6403731.5 6847331.1 2833474.6 5665403.7 5434203.3 6091769.4 5544315.3 5146951.2 3888491.2 6195784.1 6846841.4 5286544.8 4176242.9 6162252.3 6450724.6 5909269.4 5328077.3 5623213.7 5286222.8 5912198.1 5392740.1 6238667.1 5410582.2 6179111.6 6153812.1 5850697.7 4970713.2 4749827.3 4893547.4 5125304 5707010.4 3669475.8 4096712.8 3964290.9 4356423.9 3273332.1 5249212.4 6007803.8 5171259.7 5109175.7 6005524.4 4949396.1 4002649.5 7882703 4941908.7 5641651.9 5413160.3 6262207.5 5127335.9 5776470.6 5874021.2 6035305.1 6015067.8 4084065.6 5832803.4 5942761.2 3981491.2 3208913.4 6499039.2 5758494.6 5750875.2 5340349.3 5911754 5938946.1 5540816.9 5641621.1 6380960.4 5668103.3 0 5861098.1 5300614.6 4368918.3 6817877.4 5959711.8 5058921.9 5911839.7 5342342.3 2459480.3 2719538.7 2781500.1 6010543.2 230.0514_63.3 C18463 Flonicamid M+H Unique NA 230.0514 63.3 3 230.0964_86.9 34503614.5 20567447.7 19322155.2 18631760.9 28343351.4 23103730.2 17407895.8 25662217 13642365.9 10368214.8 7668467.4 13627732.2 14125944.3 14043461.9 21296143.1 9499898.1 15200659.4 11973512.7 5190800 8692027.1 10868881.1 7850184.6 11396285 8230292.3 6874704.8 10477624.1 11040810.9 51881069.7 12893662.9 6487664.6 9169985.9 39059971.5 6591135.3 7705002.3 10014380.5 6322552.1 6786181.4 10099233.2 9572279.4 13257808.9 14617783.2 11448304.3 15880937.3 19031367.6 22171395.1 48354786.1 26990617.8 23909734.8 7238256.2 7822665.7 50189651.4 37700939 21145113.9 21413367.4 9282583.2 11862174.4 13077200.4 14198502.3 9407576 14586383.6 11573843.3 8525285.6 19587211.8 10453112.8 15087123 18273695.7 17685525.1 22884469.8 13263515.8 17317271.7 6897874.5 15616550.2 12077456.4 38586574.3 21014003.2 21565936.7 9506013.6 19545653.5 17605972.2 16949555.4 8996472.3 26364612.5 31709358.3 11954015 7763024.5 18855740.3 9081024.1 11260228.8 14429808.9 37993107.3 16217979.9 5889508.9 78286645.6 30371097.9 13725374.4 14106094.5 23299607 10661627 9932046.6 23898111.3 39677819.8 12510217.5 11242403.9 3295758 16754685.1 10409606.4 23595979.1 13410893.4 12842265.8 40155048.3 16890479.5 24237702.6 23988577.4 16202194.9 13008251.3 14199113.3 8386955.1 4366488.8 12204255.5 17947584.7 5927375.3 8400338.1 11649584.8 9639275.2 16215250 12096877.8 35876159.8 11822361.6 4956197.3 25304893.8 6084568.4 4701617 10251973.1 17236071.9 6646401.9 2065973.4 7221342.2 0 14404379.6 18649718.8 20614786.3 9381720.5 9952449 10346030.6 15277442.2 21351558.8 32915030.8 28668387 51635087.2 23250310.4 19415721.3 0 46532960.5 3158436.2 21521460.6 4795001.3 6486342.6 11557589.4 43117868.1 11012089.2 15047475.7 38664439.4 4933500.6 8689502.9 2539981 27006313.1 9831095.8 9379451.5 3500730.2 10863444.4 12176768.9 18396612.4 9620530.9 17082095.4 67742.4 6204430.6 12724660.8 12271733 18632563.3 24559990.7 12206039 22455074.3 5187922.8 22974022.5 41385093.4 22884303.6 13938107.8 20444811.3 28879246.5 14411945.9 29143897.6 33959330.3 13443355.3 21683546 7852300.2 12580349 18481928.7 5612165 25119544.6 21341483.2 11902073.9 10238985 17403365.4 14409595.9 19637912.4 18828224.8 17834678.9 23146297.3 14158104.7 9483936.3 13917166.1 11989927.6 13768598.8 13325018 14616649.2 19817807.5 20445296.9 15525807.1 20764263.1 20577724.1 31482917.7 17979960.6 15067514.9 15501205.4 20197958.7 14203467.5 8965367.2 16849614.7 14586841.7 18436473.7 13037693.5 85938148.8 12134956.1 13822009.4 0 20059228.9 22707062.4 17885075.9 6972736.6 15303473.6 8140641.3 5569579.5 35986560.9 7263647.5 6342853.1 11740650.2 10131071.7 230.0964_86.9 C19337;C19338 Benzaacridine;Benzcacridine;12-Azabenzaanthracene M+H;M+H Multiple NA;NA 230.0964 86.9 2;2 230.139_19.2 482349.4 499984.7 6600601.5 1089800.2 446188.5 0 447671.7 432553.3 483504.5 6719012 479608.1 724237.7 461961.9 480693.9 0 468072.7 457129.8 500517.5 2897248.5 460975 6221703.8 0 496868.4 498078.7 510227.2 547383 2254870.3 0 527778.2 532461.3 543464.5 513153.8 496094 2469603.8 0 515203.1 1965268.7 0 675486.2 525450.5 478390.2 0 516241.1 450141 5196779.4 497726 524859 514055.1 486164.9 463337.8 450159.3 183729.8 3797058.8 9410932.1 241496.1 188011.9 770419.6 213634.6 1230183.8 1470534.6 793301.1 4630938.1 0 257726.6 260248.5 237393.4 0 971694 858315.2 1000796.2 282417.7 2235585.3 691881.9 1958600.6 3027378.6 4467902.7 233520.1 504393.6 238126.7 829491.1 247354 1203810.2 245336.2 247214.5 1124582.1 822876.4 271200.2 257254 939848.3 1183262.4 269719.4 296518.1 237334.2 5429511.4 285089.1 276932 261227.3 2775064.3 2959530.4 644833.7 118043.1 5671618.2 1252777.9 505657.5 2715362.8 6003993.1 160128 170709.9 154445.7 0 0 471319.9 170038.6 240517.2 937904.2 3038004.8 229925.5 192046.5 0 516623.2 167906.9 229131.3 241243.3 1681088.5 1996291.3 1088914.2 428888.2 204976 186274.4 606285.6 230652.4 3630031.6 180205.6 1997200 207635.1 1813732.9 1527989 452189.8 195950.5 220173.1 0 2125561.5 227421.2 429109.7 1101414.4 168053.9 6281243.7 5820522.2 162746.1 656910.7 4318989.9 263390.5 207397.3 202820.8 6628906.7 339875.3 259086.6 285478.2 1116717.4 322542.1 292538.9 294746.7 280743.2 315262.8 312911.4 922291.9 3240001.7 287876.7 281478.4 335354.6 231022.1 876692 319949.8 3842198 254953.9 181682.3 292143.7 417529.1 4012555 1235775.6 319190.8 969871.7 270092.6 163453.8 638836.9 306349.7 6018369.8 1724726.8 2734311.6 209923.8 294209.4 277187.1 0 283246 4526433 418170 2219290.8 5582840.2 302260 3698749.8 1758454.4 2990192.5 0 0 0 456640.4 2061064.4 0 3522918.8 7282801.5 0 20389.9 0 0 0 553560.7 2754119.2 2465429.2 0 1015539.5 152189.3 0 3408077.4 3686226.7 1434569.3 0 0 18318.9 1768015.1 0 3377546.5 0 31334.4 43649.6 379818.6 1944756.8 67411.5 419346.4 3036443.8 0 14854 0 0 23831.2 0 570476.7 1845 230.139_19.2 C06976;C08182;C08261;C14617;C14973;C17878;C19254;C20790 Edrophonium;Prednisolone tebutate;Prednisolone butyl acetete;Azelaic acid;Nonanedioic acid;17-Heptanedicarboxylic acid;Chrysoidine free base;Grasan Chrysoidine;17beta-Hydroxy-7alpha-mercaptoandrost-4-en-3-one 7-propionate;S-(17beta-Hydroxy-3-oxoandrost-4-en-7alpha-yl)propanethioate;Eucommiol;MeIQ;2-Amino-34-dimethylimidazo45-fquinoline;7-Deoxyloganetin M+ACN+Na;M+2H;M+ACN+H;M+NH4;M+2ACN+2H;M+ACN+H;M+NH4;M+NH4 Multiple InChIKey=VWLHWLSRQJQWRG-UHFFFAOYSA-O;NA;InChIKey=BDJRBEYXGGNYIS-UHFFFAOYSA-N;NA;NA;NA;InChIKey=GMGWMIJIGUYNAY-UHFFFAOYSA-N;NA 230.139 19.2 4;4;4;4;4;4;4;4 230.1517_60.4 0 0 0 1187054.6 929462.1 0 0 727255.8 0 3925755 1158761.9 1063609.1 916488.9 0 0 793406.8 0 1445743.8 3120572.5 590735.2 0 2184561.1 0 0 1560089.5 0 0 2568646.8 3163171.1 0 1373221 0 0 0 0 652006 0 0 1111615.7 1521931.8 803048.3 0 743057.2 305204.2 3374952.8 2287398.6 0 0 106332.4 0 0 0 0 0 0 0 0 1546335 869089.7 919651.1 1535084.8 1953932.9 0 0 2828965.2 959872.3 0 0 0 1615805.2 891934.5 0 872512.3 1517383.9 0 0 0 1124665.8 1607482.2 2377914.8 1232771.5 0 0 0 1738820.1 1038534.6 1483873.2 0 1289791 0 6433526.8 1234381.5 0 0 771017.2 1185454.1 1148751.4 0 0 733854.3 0 0 6226795.2 0 1916679.9 1247822.2 1638979 2077211.8 887478.2 1351538.1 1724665.7 1338443.7 2401325.1 1170485.5 1062342.6 1872414.1 414879.1 1468179.4 0 1415091.5 795324.8 1737762.8 1026226.5 0 0 426643.8 0 1263816.4 759810.8 2026601.8 0 1729008.7 1318344.4 0 0 2054101.1 1371209.4 0 1034765.2 0 1459203.3 1751215 0 0 2467964.4 1387028.8 0 0 0 0 0 0 661727.8 4488130.9 0 0 0 0 0 0 2588395.3 2535094.5 0 0 0 0 1282707.4 1663305.5 678867.3 0 0 1097072.8 1525105.1 0 0 0 0 2034712.9 0 0 907196.3 0 0 239715.6 0 978212.1 0 0 1693575.2 444622.6 1424317.5 793148.8 0 1350478.1 0 0 0 0 0 0 0 0 1209396.1 861889.2 0 1044197 1411486.7 0 921084.9 0 2836011.2 782791.4 2320425.7 0 0 1095283 1076188.5 3119305.5 703660.5 1507618.9 1097202.5 0 0 0 1287155.5 0 0 0 1030929.8 1811349.3 2795636.4 3937515.3 0 881163.9 0 0 1550615.1 827504.2 857378.7 990626.4 505216.1 0 0 659908.1 0 2986722.6 5219905.5 230.1517_60.4 C11707 Pronethalol;Pronetalol M+H Unique NA 230.1517 60.4 3 230.1581_59.7 17770234.9 23504283.1 19068887.6 19618124.3 24950140.3 31129992.4 19953459.5 24513452.6 30341073.8 58624269.8 22317615.6 30478993.9 26503138.6 25769698 27361999 15719053.9 24351075.8 29357519.3 50498767.3 26748176.2 27538951.9 38433548.9 17943856.9 21527626.9 27483902.4 20659162.9 20138909.3 49065798.2 47146501.3 21521487.5 28853282.4 24204683.8 22216011.3 21847322.1 29799867.9 20402094 22017061.7 27473979.3 23942085 25830631.9 22101940.8 27096366.2 26298640.9 22947768.7 49132725.5 35549572.1 17272872.1 20480990.7 18978102.4 20807272.8 22407014.1 12791867 15014282.5 17417737.5 33286028.9 24452581.8 32834361.6 38293918.2 22927772.2 32056861.9 42869733.8 43082254.3 28601992 33596140.2 36549264.2 26634963.3 26527255.6 19953758.2 28706872.4 47514787.9 29643268.4 31280117.8 27513749.9 31683326 19903726.6 18824141 24799301.2 27986513.7 35556043.8 19808640.8 29463223 20468165.1 32753683.2 12837864.4 29628739.7 28759074 32108812.2 26093653.5 39568579.6 30906265.3 14163220.6 25401569.1 19323275.3 20680308.9 13056667.7 36802571.3 26587641.4 17799447.6 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5212322.2 4989591.1 32150446.7 22144237.5 20130474.2 19595553.6 28331949.4 25859528.4 4923544.6 1727711.9 4708030.8 3602247.6 3384105.5 4333567 5477239.2 4114265.7 6911926.7 3633451.6 9459794.2 5043800.6 6134049.5 3108598.4 5401279.2 3423069 6799388.7 5454352.3 5298344.7 5163511.9 28371371.7 28576222.8 4666573.6 5712057.7 3611777.1 4376253.4 4427700.6 5012904.7 3563594.3 19070599.8 6123436.1 5750482.1 10248583 6704284.4 6452316.8 5212558.3 6507242 6134542.2 5298178.7 4557521.5 5206367.4 27940200.5 27037608 19149520 3849489.1 230.8099_58.4 - - - - - 230.8099 58.4 4 231.0287_77.8 1715165.3 938990.5 847502 836783.6 1396198.5 1714369.3 1875535.5 2103341.6 1269017.5 1874406.2 878000.5 2984298.5 914442.8 1583589.3 1796327.7 1215808.4 1262254.3 1827246.9 1613493.2 1516076.8 2388048.7 2507727.4 1363373.4 1585492.3 3178071.5 844545.3 772055.8 996013.7 2045296.1 1581321.6 1491763.3 1924310.3 1321431 1664313.6 1149179.9 1241302.7 1546843.2 1797448.6 1968724.2 1310043.7 1118542 1468046.7 1730219.4 1180943.8 2303591.3 2130502.9 2104889.3 1328879.3 1434891.1 2375406.7 3104731.2 3001759.4 0 0 1253386.9 1432591 1259024.4 1845258.6 1236966.5 1351071.6 1646477.6 1131559.4 1764022.3 1200383 1928985.8 2539624.3 1935004 1410552 1344674.9 1138752.2 982738.9 2789320.7 2407493.5 3322413 1151585.9 2761333.9 1459379.9 885062 1172430.6 1806854.6 1443124.9 1497388.9 1192597.1 1128293.1 1681437.2 1418311.2 1280326.5 1849482.8 1784381.6 1783324.8 2133196.8 1236326 1356923.9 3213126.8 1459135 1519160.7 1362472.9 973026.1 0 1227761.2 1688466.8 942412.8 617620 1685441.7 1961697 1330567.7 1670075 1140477.9 2166303.7 1776935.3 1436479.4 1669237.7 1851431.8 2050884.7 1336973.3 2662669.3 1434064.8 1032488.5 1368205.2 1593056.8 1379869.7 1647194.6 1872189.9 3312265.3 2160539.7 1258581.5 2484587.1 1321830 1142602.5 1748624.5 2062073.5 1291315.9 1766852.4 1420817.8 1977757.6 1010968 1026105.6 0 3092391.6 1438794.5 1329097.4 1325065.7 1023841.7 1993780.8 1529449.7 1370667.6 0 2195913.7 1237918.4 1338278.2 0 997540.5 1468901.4 1228930.1 1309519.1 1601736.4 1495967.3 1281053.5 1278495 1546572.1 1970587.8 1491014.4 1143407.7 1916240.6 1670492 1777995.6 1914278.9 1139492.8 1341093 1778513.1 1322716.5 1335087 0 2393606.8 1465858.9 1939690.5 1318912.8 1409693.3 1389780.9 1791168.1 1795011.9 1552062.6 1395331 1375092.9 1567732.2 1490330.1 1555780.5 1424747.9 1333991.5 1485491.6 1405462.6 1574497.7 1590542.5 1719165.8 1785720 2030731.9 5319470.5 1849783.9 1587447.1 1342500.2 904865.4 1472004.6 2938106.6 1198030 1568794.1 1580978.9 2072142.1 1705981.4 1820023 1397489 2668558.3 1656300.8 2472820.9 1958767.8 1554792.9 1501962.8 1685169.8 2768482.8 1534887.7 1640116.3 1876994.7 1452696.2 797814.6 0 1524239.7 1438077.8 1260226.7 1318455.8 1185611.6 1431727.9 1549402.6 1774851.4 1628118.6 1420894.9 1535558.3 1525577.3 0 1961417.5 1217584.4 1532647.2 1635838.6 1626624.3 1513515.6 797718.2 4115262.5 1065344.4 1113937.9 231.0287_77.8 C00117;C00199;C00231;C00620;C01101;C01112;C03291;C03736;C03737;C03906;C06238;C06239;C06441;C06814;C18655 D-Ribose 5-phosphate;Ribose 5-phosphate;D-Ribulose 5-phosphate;D-Xylulose 5-phosphate;alpha-D-Ribose 1-phosphate;Ribose 1-phosphate;D-Ribose 1-phosphate;L-Ribulose 5-phosphate;D-Arabinose 5-phosphate;L-Xylulose 5-phosphate;alpha-D-Ribose 5-phosphate;alpha-D-Xylose 1-phosphate;beta-L-Arabinose 1-phosphate;L-Arabinose 1-phosphate;alpha-L-Arabinose 1-phosphate;L-Xylulose 1-phosphate;D-Xylose-5-phosphate;Demeton-S-methyl M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=KTVPXOYAKDPRHY-OWMBCFKOSA-N;NA;InChIKey=FNZLKVNUWIIPSJ-RFZPGFLSSA-N;InChIKey=YXJDFQJKERBOBM-TXICZTDVSA-N;NA;InChIKey=PPQRONHOSHZGFQ-WDCZJNDASA-N;NA;NA;NA;InChIKey=ILXHFXFPPZGENN-QMKXCQHVSA-N;NA;NA;NA;NA;NA 231.0287 77.8 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 231.0329_68.6 1679425.6 833467.2 2338230.9 521782.1 2139618.6 0 861948.7 768952.9 588800.3 867454.1 0 0 567542.2 576621.9 0 1642591.9 1341552.8 1242025.5 1635976.5 1224851.5 1094315.4 1542450.6 943683.1 2529042.2 910965.8 676187.4 675083.5 0 1749515.4 254895.4 966725.6 1468978.1 909408.7 822693.6 2426597.4 650501 1213232.9 1326652.7 1336608.8 939798.2 955981.1 3585937.3 5081567.6 1348826 0 0 1564984.9 1400221.5 1004517.1 0 1453514.7 0 1959446.6 0 595015.4 1164963.7 796825.6 816844.8 0 1222601.6 1356525.3 0 914736.9 1010594.2 1619809.8 1446083.1 2067740.2 1022000.1 821997.7 2041527.4 602538.1 0 1031668.5 914761.7 1579822.7 0 921666.3 1258054 1805153.5 1055365.2 2015556 1336285.3 1357286.6 1146421 1666821.7 1841481.9 1181579.8 1545265.5 1516900.2 6811730.9 1180438 1573812.7 997451.8 1664827.7 658000 1745423.4 1037389.7 730248 0 1686005.3 1740455.5 430212.8 518895 1010048.3 1090963.9 603827.6 422151.1 1434542.5 1789954.3 1314610.3 2411544.7 1084610.9 1649202.7 2067946.7 1030496.9 0 632112.8 653722.7 920900.8 617966.1 1325865.1 1065681.8 1110663 2270352.3 977158.5 1424800.9 4074421.1 1013322.8 414422.7 977589 507996.2 659870.6 1854449.8 1219546 1805133.9 377238.6 907123.1 0 956151.1 1524366.4 1719244.2 682667.7 1397871.6 882421.2 2330187 2355370.2 1707759.1 1754542.9 4264011.5 1576720.3 0 32654.7 1004488.5 0 2265956.2 458219 684813 785569.8 1021708 1597979.6 843597.3 1026259.1 792130.3 0 1113928.5 772364 1136379.7 2454407 889424 1092084.3 2610836.9 1307318.5 0 0 3573721.5 3103204.3 1253822.6 1594652.8 1116895.6 1111567.1 1362295.7 4393448.4 709563.4 847481.6 1469117.4 643594.9 467041.1 443865.6 712025.9 1255650 1031310.1 1547277 1763708 2086254.8 1467984.2 2567156 0 0 1669504.3 1556361.4 1509772.9 1107484.5 0 1326177.4 1196685.7 1612521.1 1767896.9 1315735.1 1126007.6 942497.4 1499904.7 1585715.7 949459.3 2145663.6 2983274.2 1476503 7086986.1 0 921008.8 1111402 1473454.6 1557261.5 1400770.3 1556690.5 1200146.9 1387033.3 977501.9 1151447 994443.4 1331505.4 1184414.1 1233259 939990.8 1139913.7 0 1303570.8 0 979897.5 954659.5 1313138.4 1141120.5 1626841.5 985772.9 854862.9 1090955.5 1160227.1 1012549.2 231.0329_68.6 C00035;C01010;C08069;C15693;C20176 GDP;Guanosine 5-diphosphate;Guanosine diphosphate;Urea-1-carboxylate;Allophanate;Allophanic acid;Econazole nitrate;Barbamide;8-Oxo-dGDP M+H+NH4;2M+Na;M+H+NH4;M+2H;M+H+NH4 Multiple InChIKey=QGWNDRXFNXRZMB-UUOKFMHZSA-N;NA;NA;NA;InChIKey=LJMLTZSNWOCYNQ-VPENINKCSA-N 231.0329 68.6 4;4;4;4;4 231.0548_63.1 51913094.2 30801065.5 30586661.9 31409515.8 77785611.7 61697484.1 40367649.5 32480947.9 45533607.4 47373982.4 40210666.2 39162793.4 57827645.5 53046685.9 36188954.6 49505266.6 50144507.2 53474013.4 38905441.9 41138338 41990976.7 49702953.3 50749827.3 45543274.9 56508172.2 25922619 24514620.8 39651028 58546231.6 75684935.7 43764223.5 64947086 42664539.9 42165796.7 55121063.8 39027960.8 45211933.7 42630225.4 31229472.8 49276414.9 64101499.6 53417233.7 54446726.1 71034207 54416196.3 55826945.5 66128114.1 86831287.1 33299671 28620861.9 50207041.9 46380547.3 33038987.4 40545417.9 54053906.8 71806913 43242053.2 47338261.8 81410414.2 41768896.5 69810871.1 53750244.8 58373914.7 39745320.6 52968400.9 62791433.1 66709261.7 39075481.7 77395317.4 61203305.4 50588657.1 51595543.9 48315455.6 56357274.5 35541813 30768234.8 51751165.9 45738124.9 50364582.2 55276755.1 53329484 49754339.5 71019366.5 37696465.1 52328789.7 36551966.2 43494791.3 41713481 44542603.4 41330769 59069469.9 44668374.4 33837998.6 68451127.2 61851291.6 37275994.7 45959203.4 23730818 25102380.6 23603464.4 32543146.6 31397369.8 29445269.7 39009313.3 61826350.3 40346032.8 54290386.3 45495077.2 75222878 62342116.8 54907823 43633821.4 49044182.6 45891970.1 62697233.7 46019389.5 51854358.5 38914148.2 40782179.7 47565498.9 45543086.9 52219225.2 54676229.6 31213683.5 53021001.4 50925886.6 48272212 40926100.9 36309368 40208847.2 40429852.9 45417030.6 54201872.6 50954095.3 51017270.3 41644211.1 37589073.8 119529642.7 41798998.8 64053239.1 46239238.8 45302034.3 44381166.5 44440455 49470369.7 58350949.1 41143615.5 45280776.8 42071159 45970595.1 57360344.8 22958667.3 45898282.5 33588880.8 85038711.5 38166770 65356038 36159754.1 59178645.6 78022980 59821953 59575477.5 59238495.8 55641606.3 66719345.1 64029450.6 58048162.8 47867759.5 31541761.7 51133498.4 44329048.6 51571524.5 43740503.5 38988981.9 25707263.8 49024674.5 61726528 37361591.6 40552100 64179180.2 54915370.4 47553825 36937056.8 50737869 35382349.3 46113240.5 36850652.7 38521582 46354798.1 47756397.1 41778029.9 40423865.2 44691823.1 38841210.2 46685866.4 41467501.9 40446347.9 23719216.1 26022208.5 33360566.3 28235217.4 34022275.6 54125523.6 62510282.6 41651393.9 46624320.1 65202817.5 44159864.5 39551968.5 70584860.2 54126617 62736348.4 61154486.1 51883562.7 53572612 60668324.5 49640814.7 51278655.8 56560073.1 51931283.8 54950407.5 59685113.4 30271420.9 28730977.6 58952422.1 46894567.4 65493215.9 37877929.7 40183469.1 54688362.1 49310997.2 38942430.9 38967547.1 47813899.9 64048786.2 44581393.6 46216793.5 29630108.7 46383445.6 61644832.6 42777965.9 59676307.4 35735617.9 21933305.2 20209599.3 23580830.9 42385896.2 231.0548_63.1 C00647;C10742;C11353;C16615;C18662 Pyridoxamine phosphate;Pyridoxamine 5-phosphate;Pyridoxamine 5-phosphate;Tryptanthrine;2-Hydroxy-3-chloropenta-24-dienoate;6-Methylthiopurine 5-monophosphate ribonucleotide;6-Methylthioinosine-5-monophosphate;Omethoate M+H-H2O;M+H-H2O;M+2ACN+H;M+2ACN+2H;M+NH4 Multiple InChIKey=ZMJGSOSNSPKHNH-UHFFFAOYSA-N;NA;NA;InChIKey=BMYFUCYXRGTQQL-UVZLTXNDNA-N;NA 231.0548 63.1 4;4;4;4;4 231.0653_99.8 4155837.9 4210040.2 3284517.5 2054127.6 4574103.4 3799882.9 3686202.9 3274854.3 3780092.5 2639172.9 3730213.8 3318175.8 3985305.9 4091976.3 3853385.7 3321956.6 4013369.8 3298277.3 3116639.1 3874617.6 3538341.8 3757509.5 3641378.9 3326062.5 2889130.7 2799835.6 1823833.6 3300516.3 4663739.8 4065612.5 3856184.5 5083468.4 3600969.7 4039780.7 3847723.4 34174382.4 3833019.3 4018710.2 4099305.6 3290513.4 2999565 2624904.3 4212665.2 3206232.9 2390965.4 46255954 3666473.5 0 0 2976204.5 2581411 32217610.9 13188814.5 0 16988828.4 1163977.6 899474.5 1110214.6 814765.4 1025105.9 1069686 993925.8 1171787.4 1523675.3 1330542.7 21205559.7 1404039.3 1410924.5 882833.2 1224953.1 1245977.3 1315184.6 16163055.3 1377187.8 10451593.2 0 1233883.4 1000384.7 1299060.5 1813965 33242571.2 1421286.5 1748610.2 1262314.5 21361237.5 2366018.3 977187.1 986151.6 755733.1 1199536.8 29438223.5 721800.6 963345.3 847357.9 1602550.5 1405295.5 1153045.9 1260522.5 0 983100.7 1268454.8 0 0 10538238.8 28111486.8 1423932.5 1176450 1044226.8 1823606.4 1226957.2 1605809.5 544395.7 768969.9 16279020.7 836191.5 725156.2 1006699.3 793670.6 818806 1346868.6 678109.2 918763.5 768918.8 0 1484573 1417955 36210581.8 791338.6 1650835.5 13535119.5 1097094.3 506447.8 21837967.5 1057049.5 20077419.9 0 903840.1 39473.6 15610548.6 660686.1 1457557.1 692624.7 1413585.9 17379422.5 1134190.7 1195575.7 0 0 0 993403.6 0 532917.6 0 0 34460344.3 424059.6 17347665.2 827013.2 326427.4 803258.8 498037.3 651415 28643693.4 591780 0 878501.5 19649334.5 1284859.2 8166979.4 684353.9 802971.2 701801.4 10907234.6 0 8114242.6 1115887.6 16572669.3 607209.3 682125.2 2358110.3 13671984 26978339.1 751840.9 586451.2 1011319.9 469863.2 612975.2 327286.3 378061.8 432216.3 670028.8 1716495.7 660634.3 1530085.4 633629.8 15438586.2 0 0 0 0 9448828.9 0 30865333.7 0 120588.7 12639307.6 21301375.4 0 11192282.4 0 14537972.6 0 172100.7 13199896.2 15672794.2 12521120.8 99152.5 25480614 53093.6 14635120.6 12526382.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12522528.3 24103236.7 404343.7 0 0 12542705.5 449184.1 0 0 0 0 0 231.0653_99.8 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 231.0653 99.8 3;3;3;3;3;3;3 231.0835_97.8 2782949.6 2722019.4 0 3111627.9 859295.7 2785046.2 0 223717.8 612255.8 2244944.2 1924299.1 715847.6 68259.7 2959344 5411243.4 1840506.1 1832945.4 0 0 0 2199176.4 0 682071.8 327006.5 330007.7 2458878.3 530990.9 1064307.2 2923444.6 1946945 0 0 358895.2 4728920.4 0 132380.5 1863596.4 2631660 2382125.4 882412.3 0 0 0 164797.4 0 0 0 0 0 0 0 0 0 0 0 305551.4 452568.8 277178.4 379219.2 363481.2 0 0 932647.5 555877.2 276905.2 0 545589.3 586211.1 384247.4 1599923.8 922919.5 0 319257 513396.9 917124.3 0 370927.5 304300.1 370476.6 879930 0 413717.5 1729868.2 529191.9 291539.5 0 651229.5 493207.9 315472.1 701462.8 20040142.3 342651.8 0 282720.5 898723.6 549738.5 776510.2 999942.8 0 0 284558.5 0 1048354.4 0 733910.4 313093 0 321641.8 0 259905.3 0 266480.2 826606 574585.7 693429.5 0 758648 989604.5 729706.1 662026 1175582.4 1033547.4 670225.4 0 341771.1 615744.5 592259.9 744351.6 916704.4 613645.7 0 836487.4 0 760731.7 1230668.1 1476216.8 754047.5 434763.2 996431.1 432016.6 0 1047912.9 587766.5 557839.8 0 298356.7 20318911.8 0 0 189696.6 0 302929.2 0 1082223.8 0 422755.7 404469.5 337768.9 156850.6 1100665.1 530282.1 703491.5 566535.8 0 0 286548.5 1595312.8 372649.6 0 469859.5 717062 515124.8 0 19937663.8 724335.4 0 450145.9 1025945.5 1159036.2 601516.8 0 0 235636.6 1146410.2 890133.9 1531103.1 22157 624713.6 804989.2 1042592.5 1041205.9 924325 883185.7 852946.3 349877.8 1782253.2 0 141420.9 0 0 906424 2371171.2 0 2232850 0 0 0 0 0 0 0 518319.4 285225.7 0 743151.5 233192.6 0 0 0 0 0 2670920.7 1280352.9 0 1178321.5 1469986 601572.7 1214956.1 265619.6 0 2323050.4 1177447 0 394755.5 833267.1 0 0 0 1920066.7 375239.2 0 521254.6 0 1461416.9 0 0 2012770.1 231.0835_97.8 C00989;C01089;C01188;C01991;C03197;C05984;C06001;C06624;C07641;C10988;C13684;C14474;C14601;C18147;C18886 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;Oxytetracycline;Oxytetracycline anhydrous;Thiotepa;Fenvalerate;Pydrin;Clindamycin hydrochloride;Benzarone;2-Ethyl-3-(4-hydroxybenzoyl)benzofuran;Methyl methoxyacetate;Esfenvalerate;Propaquizafop 2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;M+2H;M+ACN+H;M+ACN+2H;M+2H;M+H-2H2O;2M+Na;M+ACN+2H;M+H+NH4 Multiple InChIKey=SJZRECIVHVDYJC-UHFFFAOYSA-N;InChIKey=WHBMMWSBFZVSSR-GSVOUGTGSA-N;NA;NA;InChIKey=WHBMMWSBFZVSSR-VKHMYHEASA-N;InChIKey=AFENDNXGAFYKQO-UHFFFAOYSA-N;InChIKey=DBXBTMSZEOQQDU-VKHMYHEASA-N;InChIKey=JLGOGFIHBRJQHY-PXOLEDIWSA-N;InChIKey=FOCVUCIESVLUNU-UHFFFAOYSA-N;InChIKey=NYPJDWWKZLNGGM-UHFFFAOYNA-N;NA;NA;NA;NA;NA 231.0835 97.8 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 231.097_86.7 6777616.6 4586513.9 2146290 2181664.5 3278230.2 3331189.2 2333832.2 4416880.3 299368.3 1017952.3 4465718.3 770454.4 984608.8 1192853.5 2380225.9 777605 1038830.9 1327402.3 0 642376.1 1054577 275353 124632.5 387675.9 858358.7 0 1060833.2 5767127.9 1234211 1006723.6 478304.9 4227771.5 0 0 3187159.1 0 0 152411.4 1000897 0 1533446.3 0 3067570.6 2189759 2334309.6 4802896.9 3181618.3 0 0 3787616.2 7673447.6 6925857.7 2608188.6 0 897679.5 1056172.6 780763.3 1816782 459621.4 1996221.2 591231.5 323952.8 2026809 926287.3 1116832.2 2152803.4 2731048.7 3223794.7 957866 1243674.6 16522.4 0 1732721.6 5857573 1837007.9 2647837.4 340189.6 2482398 1070399 1634826.4 0 4020108.6 4041638.5 491052.9 767405.6 2727196.4 556248.5 2087665.7 493469.2 5737311.5 2345409.2 0 11132616.1 4478577 561841.2 563259.7 4269197.6 855227 0 3183979.8 5595624.3 0 0 0 1670099.8 919034.1 2812452.1 2466295.2 0 5699417.6 820616.8 2209908 3031005.7 3093190 1365850.4 0 914201.4 0 507133.3 2528355.8 540678 476541.4 0 0 929356 796215.7 5091160.1 1404579.4 258830.2 3502433.8 0 184092.6 596284.1 1732820.5 959868.1 0 752384 3628252.9 898880.4 1774745.5 848081.8 583752.8 1002424.9 46803.8 1458156.9 2372475.3 3383390.8 0 7231566 1930129.4 0 0 2784686.4 0 1094704.8 1410638.5 1512323.5 1408319.6 3198594 0 1451501.7 2400549.1 1292060.3 0 0 13129922.8 1300133.2 989942.9 1058427.6 1572405.7 1620592.3 1650697.9 0 0 0 0 1649855.6 0 0 1549947.3 1514622.7 9553296.1 1168144.8 2523963.1 3351490.4 2423977.6 1419443.9 2242168.8 2212582.5 1822744.2 2028290.3 2092836.7 2165396 2265756.2 1451448.5 1091260.6 0 989783.3 0 2839690.9 863381 1383456.1 0 1799929.4 1772794.9 1980447.7 0 2655782.3 2440428.6 1112575.6 1329459.2 1224215.7 1935961.8 647762.9 1023840.5 2422720.4 1843933.8 0 2382181.8 2270502.3 7084689.3 2029348.6 2148698.6 2418672.4 2397789 2689553.7 839745.1 1774081.3 1551680.4 2313651.1 1685645.9 13047816.2 1463835.8 1202163.1 821299.8 1696801.6 2248519.6 2212757.7 463660.8 1242044.3 0 215060.8 5488120.8 0 0 915415.7 619061.1 231.097_86.7 C19337;C19338 Benzaacridine;Benzcacridine;12-Azabenzaanthracene M_[+2];M_[+2] Multiple NA;NA 231.097 86.7 2;2 231.1203_24.2 0 0 1460504.1 1206121.9 0 0 0 0 561876.5 278947.8 510545.1 0 338660.3 204615 0 0 0 1022124 0 280680.8 0 227214 1038184.6 417396.2 263154.8 2457352.3 2558538.7 0 290574.3 0 907620 2346536.5 0 0 0 0 0 0 668770.7 0 0 296219.3 0 0 0 0 0 0 1706048.8 475229.5 0 0 3095356.8 0 0 0 986156.9 0 0 0 0 0 1562081.5 0 0 0 0 0 0 1550058.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88062.7 0 0 113792.7 413061.9 0 910025 0 0 0 271056 1135873.3 1010554.4 604585 0 0 874033.6 1448632.5 0 0 0 0 0 0 0 0 0 1480117.3 0 0 0 0 0 0 0 0 0 0 727110.7 0 0 0 387850.4 0 0 0 0 0 1701138.7 895743.5 0 424217.2 147620.4 666074.6 0 617368.1 0 0 0 0 0 1091846.7 3215856 0 0 0 929730.1 0 0 0 0 0 0 735144.1 0 1007853.1 0 0 461834.2 0 218590.2 0 0 250527.9 0 566139.3 1473576.1 1111718.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211613.8 235555 0 364508.4 0 2479441.6 0 0 0 420999.2 0 0 0 0 0 0 0 0 0 0 137601 0 0 0 0 0 0 0 0 0 1442738.9 0 0 962820.7 1125886.4 1420619.3 0 0 634457.4 0 0 0 143910.6 0 0 939288.7 1808697 0 515641.2 272812.6 0 798402.3 3276345.5 0 1106358.7 231.1203_24.2 C02581;C03169;C08090;C10630;C10651;C14303;C14545;C14546;C14547;C14548 Propanoylagmatine;Propionylagmatine;Pyrimidine nucleoside;N-D-Ribosylpyrimidine;Dienestrol;Dehydrostilbestrol;Honokiol;Magnolol;Equilenin;3-Hydroxyestra-135(10)68-pentaen-17-one;(S)-Indenestrol A;(R)-Indenestrol A;(S)-Indenestrol B;(R)-Indenestrol B M+2Na-H;M+NH4;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple NA;NA;InChIKey=NFDFQCUYFHCNBW-SCGPFSFSSA-N;NA;NA;NA;NA;NA;NA;NA 231.1203 24.2 4;4;4;4;4;4;4;4;4;4 231.1597_52.9 479571.6 0 0 0 0 1366228.7 602747.8 0 1508448.3 3760525.3 543519.2 982219.5 1349684.8 1410442.6 1107963 489463.2 1102594.4 1242099.1 4640826.1 905406.5 1268795.8 2104354.5 480605.1 435021.4 704570.3 1284151 0 0 2307605.8 1068225.2 1102288.9 1297683.1 2164534.4 851268.1 735937.6 1200413.5 1575725.7 584511.5 1958068.2 1171339.1 2097582.6 1676457.4 1677569.8 0 3511469.1 1532190.5 0 840302.5 1361204.8 0 0 0 0 0 854678.8 94074.1 993868.3 1964875.5 676764.9 445192.4 3025642.7 1855825.8 0 1940308.5 1888585.6 1488128.6 595825.7 1129496.6 1549218.7 3494938.1 1865219.9 0 2811179 1723311.1 694222.4 0 2236466 1647445.6 1927275.1 0 1175248 1864636.9 149598.8 0 800144.9 1494078.6 1056845.7 2320956.3 1637720.2 1120848 0 0 0 995486.1 200202.2 1349534.5 2006768.6 0 318043.6 0 0 0 0 2331058.2 3023724 1921898.1 1736586.7 1164856.4 395797.6 2498617.6 3035866.6 1994548.1 1821480.7 1065647.3 1597384.9 1835044.1 0 820275.9 996054.1 1737905.8 0 1913318.2 1724990.8 0 866938.2 0 30473.3 0 1411564.6 3635148.1 0 1836103.5 1935805.5 788477.5 8156.6 1174517.8 802670.9 2442.3 903661.9 0 1767001.7 2123989.9 1989147 0 598670.3 0 0 1431472.4 0 0 0 0 923837.3 0 4614951.5 0 0 0 465031.9 868178.3 2425112.3 1554216.7 1248245.8 951095 1621597.6 992023.8 735763 916321.6 0 0 5084.6 1272442 1116916.5 2116454.3 0 0 0 2118264.1 0 519478.5 931760.3 1403441.5 597736.7 0 1775262.2 1619041.3 565520.7 1342973.4 1854915.2 0 0 1251017.1 1318319 2606723.5 836368.1 2081814.5 0 0 0 0 0 0 1077850.6 171678.7 1137426 1391835.8 1640386.6 1360015.2 0 404845 0 0 1936456.1 0 1552016.8 963313.7 749781.4 3417548.7 2152021.2 1642561.9 2662660.4 2218752.8 223429.4 0 1446575.2 1996000.8 0 2112994.9 0 841078 3768820.4 1924715.4 850519.2 0 0 1432662 2867140 1771956.3 2112057.3 744349.9 0 1395683.6 567354.8 0 0 0 0 231.1597_52.9 C02678;C14523;C19143 Dodecanedioic acid;Diisopropyl adipate;Dibutyl succinate M+H;M+H;M+H Multiple InChIKey=TVIDDXQYHWJXFK-UHFFFAOYSA-N;InChIKey=ZDQWESQEGGJUCH-UHFFFAOYSA-N;NA 231.1597 52.9 3;3;3 231.1701_32.1 9097070.8 47604657.3 29204522 38626346.3 8722516.6 6851737.8 8557693.4 13996922.9 15047814.9 5115767.2 4526417.3 5775243.1 5398251.5 6245148 4277901.9 12904666.6 3489570 3423497.9 75043518.3 3456577.7 4518661.3 5812251.9 5183173.8 5537858.4 3305009.3 35928997.8 35976724.7 53269951.8 7595788.9 6378886.5 3467934.6 8976213.5 6412067.5 2782508.6 5185097.5 6816251 6896762.4 4450324.9 8569408.5 5404416.7 9639516.9 5767741.8 3589608.4 14140709.2 4472015.4 5652187.5 15152744.8 4983766.7 37972822.7 38117468.4 48804844.4 56453252.9 44056083.3 43147219.8 3911583.6 9890150.9 6246419.2 10340590 5580397.6 3896982.5 7689013.4 11072159.2 13435927 5476376 7333461.8 7901666.8 2758251.5 5219812.5 7426349.8 13599327.2 9443536.4 0 2342965.9 14150090.6 42196120 39912761.9 1529373.5 2545096.9 0 10438790.7 2463066 8631836.2 4343219.1 24269829 4493731.5 5770587.9 1476883 6519574 74414.8 8306907.4 0 1913203.4 0 14721100.9 54390674.3 3256282.2 9738423.9 35151357.6 32554725.7 48971347.5 45676016.8 35182830.2 34274251.2 58175224.3 10056637.4 16250738.1 17085946.3 8888335.2 4439257 4626069.8 4025586.9 6437197.6 6131168.6 5480503.5 8993832.5 3776837.2 55522538.2 4604905.4 7733286.3 5982969.4 9268106.2 9412069.7 4823891.6 34327349 1386090 8691281.3 3308636.9 18896044.7 5791782.2 9076057.3 2999159.6 5041715.1 7328599.5 4549754.3 2402953.7 1717394.3 6414165.5 0 20003776.2 7918593.9 5568371.3 2567405.8 7070042.7 7149639.2 1969078.4 12471478.7 40922555.7 39658919.6 63540208.9 36897771.7 42368894.1 17817725.9 3518671.6 14658405.4 0 6670932.9 4699297.9 7550045.5 3989908.6 5147402 10466958.4 15837554.3 28642218.4 7141909.2 11994967.9 4817501.2 3744789.5 4433968.8 12499977.6 8650387.3 4898742.4 4515185.8 7429729.7 37830356.9 20495735.4 22178525.3 99118181.6 6182574.1 51127796.4 6778672.2 9818841 6534932.2 5020772.9 10625580.6 4876720.4 10909302.2 3876502.5 4829994.3 6682279.9 6062309.1 21262766.8 17813972.8 4995171.1 4053929 5094568.3 5226754.2 24170569.5 17395276.1 36899650.3 55255548.1 35095413.3 30131230.6 2820269.4 7706739 5310468.8 3459598.1 2410193.8 15713032.4 10112037.4 4194346.1 27281094.9 44235248.7 3630487 11544826 2343873.6 4947593.3 5715203.3 4601795.2 7690262.7 3017706.7 2109650.9 3336531.6 40320288.9 36370251.2 5286753.1 4447936.9 8162566.2 6347744.2 62128556.7 1780957.8 1795003.5 1295216.2 6524278 39306169.2 0 4748912 18323377.8 3137431.8 5783674.6 3636333.9 1514179.5 1867808.7 5084102.4 31014088.3 28405859.7 45260257.8 10481313.3 231.1701_32.1 C02277 1-Dodecanol;Dodecylalcohol;Dodecyl alcohol;Lauryl alcohol M+2Na-H Unique InChIKey=LQZZUXJYWNFBMV-UHFFFAOYSA-N 231.1701 32.1 4 231.2513_23.6 1028315.5 7953030.6 1181510 1106976.5 9035673.6 751596.7 837732 327429.6 0 0 1027821.4 2091498.3 317461.3 8584195.4 530402.4 337895.5 410251.7 1698888.1 490309.2 379256.9 614309 726325.3 398240.3 0 1275692.1 0 0 458150.6 950540.5 561903.6 545683.8 0 0 672292.8 437087.2 992390.7 337535.8 455391 0 495854 0 436472.6 419441.2 0 329189.1 2388014.2 448740.5 736211.3 1237992.5 995363.5 1102827.3 143017.7 0 1044735.3 0 297716.6 243301.8 3121634.4 0 0 1381939.9 304156.6 52252 2343880 363627.7 0 2705370.9 0 950953.5 9208525.9 1079692.5 0 0 383851.3 360986.5 1197903.7 6860345.9 994906.8 172111.5 3069982.2 419471.8 2834667 2146237.2 456815.9 0 0 0 0 620965 0 0 0 0 0 0 0 4316019.1 0 596553.3 519463.4 471203.1 619684.4 415645.4 0 2601371.1 0 3544013.4 304853.5 10957.2 336453.6 0 305202 10944 164586.1 560568.3 66534.2 8169783.9 0 8621979.1 0 161657.7 0 614413.9 1357540.7 5578036.1 1560265.1 447024.2 1722877.2 294685 54623.2 3074443.2 292046.4 0 62583.5 3560995.5 1700221.5 983703.1 1142833.8 0 0 221137.6 367437.2 195405.6 0 272031.9 0 712943.8 692593.2 277121.2 404646.9 0 1378186.7 1796586.1 0 0 8020303.3 328563.7 0 0 0 0 0 0 1623596.1 233445.5 1141541.2 0 0 0 3643227 1831752.4 0 605131.5 1107856.9 840025.6 1349741 4834859.4 281252.9 168779 964366.3 575627.9 360008.1 0 0 0 521101 20146.9 78969 382036.7 571705.3 322126.4 3957599.8 775204.3 2017003.3 0 851927.3 2931933.3 684402.9 0 0 520412.5 426168.7 1124624.7 1286364.3 814072.9 0 6231369.6 832715.7 596072.6 1366121.3 0 0 907226.9 1324305.3 0 1372264.6 0 987198.7 1090656.2 852187.1 421260.2 479878.1 0 0 0 0 0 0 0 0 0 0 0 1371115.7 817962.6 0 748542.9 0 854634.5 1002504.2 1157893.1 0 212811.8 0 0 0 0 231.2513_23.6 - - - - - 231.2513 23.6 4 231.5343_117 958875.1 21511099.4 18631698.6 15048004.3 0 0 0 4184693.2 0 0 0 0 0 0 0 0 0 0 4797011.2 0 0 0 0 0 0 17990433.5 17023188.7 3584084.7 3447268.4 0 0 0 0 0 33312 0 3171615.3 0 10183891.2 1003779 0 9347560.8 0 0 963624.3 1883588.4 0 0 14141419.7 15095427.1 24853564.6 27902087.2 23689649.5 22586381.8 0 6289016 0 2821790 0 0 6079978.9 0 2854000.7 5885009.5 7153520.5 0 7276682.7 0 0 0 4667651.7 3080527.1 3833792.1 0 23860593.4 21773492.7 0 7055432.2 2310567.7 4711781.4 2963637.9 8082884.3 3117100 0 4279914.6 2598858.4 3179903.4 3499834.9 2482336.2 0 10259652.9 3185898 3213284.3 6115314.7 0 2648973.1 3528989.2 21651209.2 18158354.5 26128445.2 32681024.1 23390055.8 22420560.9 2836289.3 9681325.5 3439571.9 5272933.7 3370269.9 11673860.2 3198336.9 3121668.7 2668867 6390757.3 9660500.1 8561104.2 3427544.4 6639004.5 9624878.3 3103645 0 2833069 13322925.7 5899573.4 25141666 4972070 3297440.4 2535934.7 3440878.2 3767389.7 3018345.2 3690069.2 7498126.3 3474582 3729675.4 4329472.3 4134217.2 4605514.7 0 10317983.6 7534239.9 2717798.6 2999924.7 3093478.1 5853734.9 3827381.9 3645925.7 29127102.2 21983681 23706264 13565168.7 8722160.1 4810813.1 12491031.5 3553326.2 0 0 0 0 27114479.3 0 0 0 0 0 5665641.8 0 0 5543319.6 8929658.5 3572371.1 0 5501638.9 1661487.3 21841595.8 10987086.8 7232451.7 0 1599661.9 2020396.5 0 12568363.4 4780168.2 3283774.4 3106662.1 3970963.9 9147911.4 1601227.9 2519047.9 1389386.3 5930935.3 1973508 0 6245467.3 6705663.1 5998307.9 7853779 22928021.8 11740437.6 33136733.7 28635628.6 19792694 16798226.2 688428.3 0 6016723.9 0 0 0 4766305.6 0 3759180.3 4461638.8 0 8397988.6 3748942.8 13770298.3 0 0 9392930.1 4900187.2 4786343.2 4895458.9 28094362.5 23626872 0 2771895 3496867.3 2418846.6 9856526.6 1600203 4641145.6 1974622.3 8448125.3 0 0 3984985.1 3657098.2 2057598.1 2567314.6 6184136.2 1899911.3 9187698.4 2316349.2 19182114.2 16343820.3 24023079.8 2736540.5 231.5343_117 - - - - - 231.5343 117 4 231.8748_212.3 3173188.4 1140702.1 694683.9 1032678.5 2941477.7 4487581.1 6108032.7 4007241.5 3768295.5 7085082.6 7139914.3 5561127.4 4051535.1 3895437.5 4393983.5 12041792.2 5248800.3 12077888.7 7467204.7 3565327.9 5633878.6 2450190 7110370.5 9073015.1 3216226.2 989855.1 1353672.9 8403370.3 3875476.1 7029428.8 1454984.2 3897519.1 12097606.1 4182602.9 2616515.9 10383187.9 8029689.1 4363476.4 3146390.1 4100796.2 8154226.8 7088127 6198616.5 2758098 1088982.4 2384523 1892402 3577591 2491522.2 896481.5 0 0 0 0 2536795.4 3647060.5 3450922.3 2625866.5 10966045.7 1960766.6 6269860 7209213 5121187.8 2418212.5 5564890.4 3202188.3 8129133.2 2246771.9 5466138.7 3153399.1 5078662.1 4043687.2 1532941.1 2688978.9 0 0 3745136 2573374.9 2436225.8 3204771.8 4351780.9 2974983.3 5702097.4 3982371.4 8517704.8 3142732.6 4269143.3 4455156.3 5373889.7 8350478.4 7044414.7 5345490.1 4236312.4 13041259 6757065.5 2045041.3 1859848.2 199507.1 527038.1 0 0 0 1198285.7 4761469.5 1986309.7 1092335.8 2816626.1 1751386.1 7527114.7 4355228.4 5051438.2 2434511.4 1959663.6 3065200.5 5258481.3 3038454.4 9873761.2 11107226.6 2998526 1407405.3 8769630.7 7756848.6 7554171.9 1241837.2 2305900.4 5585831.5 5234364.7 3803983.7 8516460.4 3279898.9 3331871 10636631.3 3106200.5 3070950.2 6842994.3 13289147.1 8304170.1 0 6490719.3 4516329.1 3595729.9 3642008 2870798.1 5785294.7 2953013.8 4044024.1 618710.2 0 0 6281198.1 3775095.9 6462445.6 8186714.9 9791607.9 5842153.3 12857862.2 5523328.2 4680130.3 6114711.3 5135957.6 6649624.8 6729572.5 7627922.9 5183333.1 17374769.4 4988597.1 9731460.8 6908096 6844427.5 4564962.3 5290625.1 4701026.6 6611594.5 1766687.1 727584.7 6297751.1 2901791.6 3193698.7 5678951.3 4056980.7 3630998.2 3047530.5 3835931.1 3318967.3 3298065.2 2044981.6 2174313.3 2062007.5 2479344.1 3050035.2 1984523.5 4642678.4 1500324.6 2284241 2159569.9 4889539.6 1575377 2057979 1888750.5 1214459.9 612481 1938183.1 3640269.8 11909646.2 3747966.5 3866878.4 6829323.6 4629202.7 1649051.9 5276525.1 2504493.3 7646277.6 3818205.3 3954448.4 3238919.3 6262629.9 3043337.2 4694983.8 4210205.5 2844623.4 6225723.3 6693690.2 0 0 3854548.7 4377900.3 10441570.1 3787785.1 4090277.5 4817869.1 4900298.3 4450882.8 2493797.9 1259769.4 2584473.7 4940555.2 6965262.6 4041705.7 5492903 4067866.5 4689335.7 12056836.3 1403437.6 1903183.3 1663785.2 1439920.8 11246706.7 231.8748_212.3 - - - - - 231.8748 212.3 4 231.9836_51.8 4003883 2661745.5 3634781.8 4068265.5 5604809.9 3106469.4 3167801.6 2529815.5 2630545.3 2966086.4 2807548.7 2741489 3294950.2 2992522.6 2989484.9 3026371.6 2630950.7 3081072.8 2596614.2 2701676.8 2747231.6 2835050.6 2971435.4 3069526.4 2889554.9 5166503.9 2552930.7 3774059.4 3172147.4 2295219.7 2732093.2 2925676.4 2728893.6 2388191.3 2685159.2 2697412.6 2775852.8 3191323.9 3147591.3 3364161.4 3516436.2 2328233.4 2892585.2 4849674.9 4659261 3686228.5 5528727.3 5333238.3 2720367.7 5727654.7 6023522.6 4679710.8 7376310.6 4176056.3 3188474.4 5713721.2 4902353.1 3064256.4 3859673.5 3499959.7 2689625.1 4777285.7 3425025.8 3042545.9 3537726.3 3318567.9 3296955.7 3455657.2 4303955.3 3954033.6 3991233.8 3253074.3 2861406.8 3045201.1 3861994 3872054.2 2938716.8 5239164.4 3380057.2 4831279.7 3368783.2 3889210.4 3378901.1 2328763.4 2937599.3 2186122.6 3061434 2911106.7 3043685.2 3005246.5 3140360.9 2826166 3375002.4 2365436.9 2729438.9 2504688.4 3470652.9 2442341.1 2507368.7 3017611.7 3669854.7 3227868.7 6445016.6 2095480.1 3463381.3 3034348.2 3324127.7 3161631.8 2738906.6 3522191.2 3702092.8 2703726.1 3379157 4088764.8 4013199.1 2700399.7 3144196.3 2910834.3 2790139.6 2804979.9 2881975.7 3404793.2 2798247.7 3127150.6 2209122.9 2895759.6 0 2813552.6 2553410.6 2887763.4 2735466.2 2724500.5 4620746.9 3683197.8 3612985 3100041.6 2538771.1 0 2520781.1 5769314.2 3898336.8 2065661.4 4168365.7 3223488.6 2998012 4103825.8 5505083.9 5420724.6 5652057.6 4050188 6254673 1607862.8 1387666.5 2518176.2 4742189.9 1709540.1 3174749.2 3025233.9 3732112.5 3427453.4 3359681.1 3455687.6 3843762.5 3614708.4 3814151.2 3193523.5 3323188.4 3014375 1625616.4 3140791.1 2992333.1 3254061.8 2982323.2 4820570.8 1902834.7 3505282.9 4628580.7 3122370.3 2784149.1 3954429 4610927.7 3509670.8 3106401.7 4066998.6 3806890.9 3836433.3 3540422.9 3433535.3 3666531.1 3491397 2373516.6 3536448.8 3568856.4 2800496 1662295.7 1624828.9 5031101.7 4683971.1 3021813.4 4215265.3 3765110.3 3542597.8 3136792 6366430.1 3305161.3 3385017.8 3666693.4 3415949.3 3614420.5 4140475.1 3655569 2415147.3 738450.9 3680815.3 3677243 3291189.2 3098686 4924103 3630265.5 3161521.6 2847637.2 3109837.1 4710825.6 4512524.9 4300983.2 3964248.2 3969743.9 3614330 4489793.1 4033933.1 2862795 3389241.9 2405109.2 2860173 0 2483028.4 2799197.1 2043064.7 2535572.9 3106738.5 2893845.2 2516779 2429892.9 2549964.5 2384311.7 2877635 3170429.9 231.9836_51.8 C01155;C01156;C20246;C20247 Quercetin 33-bissulfate;Quercetin 34-bissulfate;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+2H;M+2H;M+H-2H2O;M+H-2H2O Multiple NA;NA;NA;NA 231.9836 51.8 4;4;4;4 231.9913_117.4 13358289.4 25026430.4 18196591 15921613.2 7835225.5 5513454.3 7275768.1 9530521.7 8172550.1 7501643.3 7566061.4 7711759.2 7062740.6 6284874.9 7822849.9 6332327 6704797.7 5617299.4 6962193.6 7507313.1 7983500.9 7034756.8 5041419.6 6340296.8 5719361.3 19775060.7 20247979.8 7631234 6912443.7 4949483.4 8146646.7 4976332.5 7708546.3 8946959.5 4926318.1 8472247.4 7448856.9 7193533.9 7912313.7 4940897.7 5337055.8 4459853.4 5326830.3 6460799.8 7472642.9 6743814.8 8469337.1 6512575.3 15127605.9 16007815.7 25991811.2 16101112.7 10418095.8 16178005.9 7116200.4 6864580.5 8721071 8464267.8 4342871.2 6922866.4 6637975.9 6121192.1 7231992.9 7253736.2 6274995.3 7415481.5 5109982.4 7343754.9 5806285.5 7671619.2 6777534.3 6913259.8 8183478 8559662 16714400.3 15209119.9 6162897 7018559.4 9331772 6630339.9 8180179.8 7248045.2 5388001.3 7736071.3 7010403.6 7186109.1 7934405.4 6223195.8 7691239.9 6429069.4 4163874.7 6584857.4 7826194.1 4609755.2 7140478.1 9812152.6 7714529.2 22023235.1 19511627.9 31621264.3 20686729.2 20650825.2 20031721.5 5781662.1 7367276.4 9022669.3 8046288.6 9038117.3 4489393.2 7288473.2 6001948.1 6805728 6885302.6 6341171.6 6955817.4 5405533 7542879.9 6497234.4 7274039.5 6606864.4 5946570.7 8364476.2 5089569.3 19284042.8 7020955.5 6026493.4 9715343.7 7215946 8031044.2 7947517.4 6327270.9 6166544.7 9060938 6412045.6 5662891.7 6061722.6 7175068.3 13212872.4 6135810.9 4365583 8628639.1 7357896 7972446 7198980.5 8702973.3 6306816.3 19298346.4 11870715.5 27912898 15811292.1 3536718.1 7319905.2 6301212 6567821.3 5601108.6 4531097.8 6793732.4 8205079.4 8728033.4 6046224.2 5958231.8 5265952.3 5096074.9 7615279.3 5010825.8 4513195.5 5998035.1 7308572.6 7516347.7 5668416.7 9161391.5 7811396.8 8543464.6 14594902.7 13830097.7 8992628.7 10855895.8 10016658.5 8851182 8285701.4 13193457.4 10082820.8 8223179.9 10520169.7 8762290.8 9171439.4 7606141.2 10422867.1 7232804.6 5746582.2 7226404.4 8628310.4 10079311.8 8727417.7 6757078.4 5618410.1 15316204.7 15739413.6 34957446.3 23208990.3 20296370.1 16331408.2 9192264 3710564.2 7299069.6 8966501.8 5954229.6 5476087.2 4138097.4 6785008.8 7898159.5 5625250.1 3473114.6 6008854.1 6293495.5 6709278.6 7716415.8 8371179.3 4241779.6 9140353.4 7015092.6 7561073.8 19639339 23931161.6 7122174.3 8224028.1 5541398.4 7347654.2 7326042.7 7341052.7 6947189 7588227.6 7766732.6 7017413.3 18103712.6 7372424.2 9537648.4 6602162.4 7622335.5 5897505.5 9268251 4396647.9 7931763.2 14364036 14896669.1 18833635.8 6887700.5 231.9913_117.4 C06670 24-Dichlorobenzoate;24-Dichlorobenzoic acid M+ACN+H Unique NA 231.9913 117.4 2 232.0165_68.4 15626113 11171940.2 11709424.7 11842163.7 11583974 19298998.2 15078120.7 16909349.2 15121215.2 12169573.9 19396872 14797119.1 11021268.8 16343436.4 19832217.7 11725062.6 13735047.7 12166012.7 16177778 16969420.2 13351917.8 14048030.7 12688622.5 14108962 14412508.2 11033950.6 6919971.2 14618058.4 19050775.2 17874321.8 10503749.9 14900685.4 15207682.7 11216988.2 15163892.9 16163884.3 14641563.5 16366409.2 15852046.4 13544210.4 11736082.3 13014169.5 19346357.6 13963563.7 13191451 18794709.1 15936959.2 11047364.2 11116824.2 11184437 12044525.1 13854893.5 12122015.5 12684193.3 12335452.5 15853506.2 16198160.1 12274364.2 19156010.3 7087477.2 17898555.1 19424496.1 16218413.9 12584461.1 15794556.7 15161891.8 12540361.5 15844268.3 18250615.1 11694483.4 17506196.2 14860027.2 12350739.4 19612731.5 19470980.3 20599197.7 13937438.2 14430642.2 12152723.7 12828940.7 10517233.1 17246915.2 14451101.8 14575666.6 17292254 13881745.5 14610999.1 11228475.2 16709305.6 11222246.7 14956116.2 9619457 12279327.2 16040128.2 15765224.5 10663891.6 14177289.1 11913861.9 11582334.4 12905368.8 13222569.1 12302969.3 11743555.7 15569906.6 15626777.5 15856378.9 19163109.7 15907846.9 10638092.4 20036258.7 15238555.4 14971992.1 15712874.3 14825307.4 18067488.9 11545343 13645389.6 9122691.2 9275646.8 16579104.1 11584937.5 15317569.2 15398927 21514893.5 17028293.1 11307376.8 16934088.4 15607074.6 15605482.7 16125350.3 13644697.6 10364851.3 17676647.2 16448172.5 12235608.6 13502423.7 10260576.8 0 18653509.9 12494265 11193361.9 11692558.5 12557661.4 12588342.8 12860838.1 13217348.1 13571697.2 13254423.8 14632922.9 12244516.9 14136378.6 7902949.7 12871757.8 12603466.9 12712460.3 12176788.7 15806478.6 7524489.7 8645922.5 12158091.7 14728127.4 12639147 11250738.3 16866424.8 14241828.9 17027314.4 16110516.5 20057209.1 19188247.2 17621226.7 15333303.7 14093832.2 15791645.1 13140383.5 9786173.7 14339113.4 15415239.6 13993614.9 14796977 16281839.2 21192430.6 15585848.1 19039660 16303012.3 16517293 16729063.7 15053108.2 14044585.2 11155821.8 15697101.3 14410771.4 11671161.6 13570076.8 10768712.9 15040925.7 14580746.6 13021140.9 12193209.3 13044489.2 12190483 12338375.3 10615044.2 17217898.6 15559738.6 16075315.6 16874417.3 16763642 23700849.9 16340425.4 11383054.4 13753685.5 12253108.2 16236607.3 11843201.6 16091040 14131819.8 18713150.6 16719950.4 13615997.9 15734380.8 15262624.7 15347996.1 11664222.4 13049990.4 18764966.7 18615351.4 15955374.6 15316588 18532489.3 13105309.4 14573533.8 12043243.3 15651738.9 17184669.1 0 12196061.6 13990742.2 17447268 10313250.4 18962639.1 12940235.7 14698781.8 13991622 10314707.3 11331398.4 10629080.6 11200015.3 232.0165_68.4 C03624 N-Phosphohypotaurocyamine;N(omega)-Phosphohypotaurocyamine M+H Unique NA 232.0165 68.4 3 232.0442_60.6 2847565.3 0 0 0 3874266.9 0 3429084.6 2640290.2 0 6018126.5 0 4030483 7040588.4 0 2160848.7 3456883.6 2712054.8 3445404.8 2010549.8 0 5476830.1 6157796.5 2298158 0 938753.4 0 0 0 5595378 0 0 3090485.7 0 4347900.2 16292238.9 0 1825317.3 0 2127105.7 2085231.7 0 3553819.8 1974658.3 2524492.3 8690083.7 5161698.8 5709447.1 14823436 0 0 0 0 0 0 2873901.2 0 0 0 9947733.6 0 0 0 0 0 2894845.7 0 1564137.3 0 3392768.1 0 0 0 0 0 0 0 0 0 0 0 12642107.7 0 0 0 0 0 0 2297296.3 0 0 0 2607267.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3586903.8 0 0 0 0 6876821.4 0 0 1708023 2359843 0 0 9244711.9 2031910.1 0 0 0 1570105.3 6502169.8 0 0 0 1961054.5 0 10854316.5 0 10252169.5 0 0 2014390.1 2718486 0 0 2180890 0 0 0 0 0 0 0 1072404.3 0 0 0 10207863.5 1783789.8 1336797.4 0 1237803 6846384.7 681723.2 0 0 0 0 0 0 2629630.2 9112824.1 0 0 0 0 0 0 2388524.4 1403911 0 0 1631357 9066674.5 0 0 0 7483055.8 0 9349010.9 0 9699645.6 2188353.6 9431096.2 0 0 0 0 0 0 0 0 0 6841984 0 0 0 1750221.1 10332282.2 0 0 0 0 15515909.8 0 0 0 0 3815899.6 8433282.5 0 0 0 0 0 0 0 0 1971757.1 2698741.2 2969686.8 0 3167970.5 3433199.2 0 0 0 8069122.3 0 0 0 0 1818649.4 0 0 0 1549575.8 232.0442_60.6 C06879;C08068;C10956;C14319;C18849 Cefamandole;Econazole;Oxycarboxin;SR 141716;Rimonabant;Flumetralin M+2H;M+2ACN+2H;M+H-2H2O;M+2H;M+ACN+2H Multiple InChIKey=OLVCFLKTBJRLHI-AXAPSJFSSA-N;InChIKey=LEZWWPYKPKIXLL-UHFFFAOYSA-N;NA;InChIKey=JZCPYUJPEARBJL-UHFFFAOYSA-N;NA 232.0442 60.6 4;4;4;4;4 232.0649_102.6 4465981.6 949306.5 0 780290.1 2753237.1 1342578.7 1254373.3 824939.5 1901518 11353586.8 1842038.2 757834.5 1755068.6 0 552532 2190317.5 1520213.1 1191252.3 542939.9 2026326.3 692170.2 2626281.6 1663786.7 0 1741279.7 0 0 0 0 2493262.4 10989164 2200137.9 1545934.5 524382.1 1258443.6 2870730.1 1830829.9 1721612.2 213222.7 0 8677068.6 897140.4 743860.9 2982514.8 2269784.6 1086372.3 3264160.8 10606967.3 972911.5 4847497.5 1375075.2 2537166.2 0 0 612812.8 1464531.1 864340.8 6068907.4 1698674.4 8496287.9 6118095.6 1701520.1 1519224.9 220707.1 743512.3 752523 0 595292.4 6129023.1 7201841.1 599715.7 4553058.1 5177003.4 8028204.3 0 0 0 9584421.1 1580656.5 5029581.2 1257874.3 1363715.9 1420625.2 1062287.4 8591050.3 605812.1 177358.6 593705.5 5448731.7 0 4434612.8 361224.7 384386.6 4369917.4 5655038.1 7107808.3 1151467.8 2315386.9 260078.9 0 0 3635716.2 0 998836.1 845539.8 0 8130249.4 7019679.4 1829555.4 10528187.6 920898.3 2171251.3 0 0 10926053.5 0 662124.1 0 948557.5 987261 1631113.6 1123257.7 962642 3616631.2 0 1170471.7 2784042.2 1316884.4 1129436.3 755773.8 919037.1 0 0 985801.7 1004606 1478859.5 942013.3 2110740.5 0 1888560.7 0 1745016.6 1782370 863619.5 0 1285597.9 0 0 0 0 0 1257252.9 0 0 2002741 1184427.2 0 0 0 2056338.6 0 1160746.1 0 11256461.7 1096755.8 0 1043432.9 0 0 1339878.6 3063347.7 0 2521127.3 1430851.7 1118045.5 873964.8 0 0 0 1145203.2 0 1361681.8 800119.2 0 0 0 1520768.4 707973.9 10629353 0 0 1984858.6 1229721.5 0 0 1008059.3 0 0 0 4461151.2 0 968232.5 1097192 1231543.5 921234.2 0 0 1496046.6 0 1323270.8 0 2461900.9 0 0 933522.9 2912617.1 0 0 0 0 2281446.9 2236537.2 0 0 0 1981753.2 12962992.1 0 1142852.2 1840431.1 3499745.8 2152537.8 802924.7 1352476 0 0 0 0 0 1631933.7 980661 0 2185506.3 0 0 0 1997964.1 232.0649_102.6 C03539;C05990;C10104;C10187;C10533;C17762;C20234 S-Ribosyl-L-homocysteine;S-D-Ribosyl-L-homocysteine;Ribose-5-S-homocysteine;S-Ribosylhomocysteine;S-(5-Deoxy-D-ribos-5-yl)-L-homocysteine;Isoscoparine;Isoscoparin;C-Glucosyl-6 chrysoeriol;Chrysoeriol 6-C-glucoside;6-Methoxyluteolin 7-rhamnoside;Swertiajaponin;Tectoridin;Shekanin;Homoplantaginin;Hispidulin 7-O-glucoside;Hispiduloside;5-Guanidino-3-methyl-2-oxopentanoate;5-Carbamimidamido-3-methyl-2-oxopentanoate M+H-2H2O;M+2H;M+2H;M+2H;M+2H;M+2H;M+2Na-H Multiple NA;NA;NA;InChIKey=DLVLXOYLQKCAME-UHFFFAOYNA-N;NA;NA;NA 232.0649 102.6 4;4;4;4;4;4;4 232.0698_98.3 0 0 0 0 0 0 1316536.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1526407.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 535651.8 0 0 0 0 0 0 1049049.4 0 0 3328374.5 0 0 0 0 0 0 0 0 0 2011294.4 0 0 0 683429.2 0 0 0 0 0 0 1047149.6 0 0 0 0 971833.8 0 957383.1 0 1354530.6 0 0 0 0 0 0 0 494139.7 0 0 651932.8 0 0 0 0 0 0 0 0 0 0 0 0 873758.8 923326.2 0 670711.8 786983.4 0 0 0 0 0 1154352.1 650613.6 0 0 0 916229 0 596646.4 0 0 765115.1 6296052.1 0 0 714121.6 0 955142.9 0 689103.7 613736.5 0 0 0 0 0 0 1206689.9 0 0 0 1099448.9 0 0 0 0 0 0 557535.4 0 817249.4 0 0 0 0 0 0 0 0 0 0 847441.9 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 1585489.2 0 0 0 2275097.4 0 0 624910.1 0 0 1603116.6 1589697 713135.2 0 0 0 0 0 0 0 1380380.4 1620502.9 0 0 0 1124646.5 344244.3 0 0 404596.8 141054.7 1592278.6 0 0 0 0 0 0 0 0 0 396783.7 1040804.4 0 0 920512.9 0 232.0698_98.3 C03474;C19469 4-Nitroquinoline N-oxide;4-Nitroquinoline 1-oxide;Nitrochin;5-Nitro-ortho-anisidine;2-Methoxy-5-nitroaniline M+ACN+H;M+ACN+Na Multiple NA;NA 232.0698 98.3 4;4 232.0915_70.8 0 0 0 0 0 659292.2 0 1559819.3 0 0 0 0 0 0 549573.2 0 0 0 0 0 0 0 0 0 0 0 0 1019008.6 0 0 0 674091.4 0 0 222317 0 0 0 2508313.4 0 0 0 0 0 0 1546658.6 0 0 0 0 0 0 0 0 0 0 1244826.7 0 0 0 0 0 0 0 0 313947.8 735352.3 793024.9 0 0 0 605087.6 0 1486734.2 0 0 0 0 0 0 0 444212.6 540221 0 0 916401.2 0 479892.9 0 2069125 486013.8 0 4075124.3 1349789.6 0 166346.9 875297.7 0 0 0 0 0 0 0 0 0 0 0 0 744389.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 992159.6 0 0 1787576.4 0 0 0 0 0 305733.9 0 0 0 0 0 0 0 0 0 0 0 0 0 1861507.8 0 735639 0 0 0 1598936.9 0 0 737755.8 0 0 0 559986.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271997.8 0 404511.4 2146692.6 760386 0 536434 350321.5 0 1047021.8 643720.1 561532.2 3406549.2 0 0 0 0 0 0 0 0 455882.4 439979.6 0 0 0 0 0 0 0 0 1008109.7 0 0 0 0 0 712916.4 0 1422143.8 0 0 0 0 0 0 0 0 1083670.1 0 4123472.4 527819.8 0 0 698184.7 639630.4 0 0 953396.8 0 0 1162215.7 0 0 0 0 232.0915_70.8 C02660;C03098;C03961;C11474;C11511;C13673;C19150;C19813;C19838 Benzyl thiocyanate;Benzyl isothiocyanate;erythro-3-Hydroxy-Ls-aspartate;erythro-3-Hydroxy-Ls-aspartic acid;erythro-3-Hydroxy-L-aspartate;erythro-3-Hydroxy-L-aspartic acid;Nereistoxin;NTX;threo-3-Hydroxy-L-aspartate;L-threo-3-Hydroxyaspartate;(S)-ACPA;(S)-2-Amino-3-(3-carboxy-5-methyl-4-isoxazolyl)porionic acid;Diethyldithiocarbamic acid;threo-3-Hydroxy-D-aspartate;D-erythro-3-Hydroxyaspartate M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+NH4;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple InChIKey=ABNDFSOIUFLJAH-UHFFFAOYSA-N;InChIKey=MDKCFLQDBWCQCV-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA 232.0915 70.8 4;4;4;4;4;4;4;4;4 232.1404_76.6 0 1959061.1 9099768.7 7958917.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9611546.2 8787040.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6096405 5535951.7 2341700.3 2321280.1 17729096.6 17520791.5 0 0 0 0 0 0 0 0 0 0 0 3009936.4 0 0 0 0 0 0 0 0 12091088 12802827.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 453222.1 0 0 0 6150410 5972676.7 2749731 1759468.7 7602769.4 7139812.5 19535.3 0 0 0 0 0 0 0 0 0 0 0 0 184315.1 0 0 0 0 0 0 6956537.5 0 0 0 0 0 2502340.1 0 0 0 0 0 0 0 0 0 8514532.1 0 0 0 0 0 0 17125720.1 16800765.4 5515952.8 2745810.3 17520040.8 1649356.5 0 0 0 0 0 0 0 0 0 0 935162.1 0 0 0 0 0 0 0 0 0 0 16051874 2705626.9 0 1693796.5 0 0 0 0 0 0 0 0 0 903461.6 0 0 0 0 0 0 0 0 0 8622735 6700877.7 2641923.6 1576457.9 7979430.6 8026297 0 0 0 0 0 0 0 0 597920.3 892535.1 0 0 712280.9 0 0 0 0 0 0 0 13274271.5 12975615.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5038145.6 4703843.6 0 0 232.1404_76.6 C05933;C08284;C15112;C15538;C18416;C18473;C18784;C18828;C20330 N(omega)-Hydroxyarginine;N(omega)-Hydroxy-L-arginine;gamma-Hydroxy-L-arginine;44-Difluoro-17beta-hydroxyandrost-5-en-3-one propionate;10-Desacetyltaxuyunnanin C;Carbosulfan;beta-Hydroxyarginine;(3S)-Hydroxy-(2S)-arginine;(2S3S)-3-Hydroxyarginine;(3S)-3-Hydroxy-L-arginine;Dimethirimol;Ethirimol;L-Hydroxyarginine;delta-Hydroxyarginine M+ACN+H;M+ACN+H;M+2ACN+2H;M+2H;M+2ACN+2H;M+ACN+H;M+Na;M+Na;M+ACN+H Multiple InChIKey=FQWRAVYMZULPNK-UHFFFAOYSA-N;InChIKey=OPCBKDJCJYBGTQ-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA;NA 232.1404 76.6 4;4;4;4;4;4;4;4;4 232.1544_39.3 66014932.2 56890304.9 48535382.5 48982532.5 72643749.8 224134555.4 56253587.5 79116920.3 60249719.6 88693815.6 47153217.4 55678247.7 83735304.9 72947985.4 53820195 46887202.3 89713749.7 94158800.1 62038374.8 51396782 61521095.9 65121862.9 52179898.1 81010953.9 67328918.8 52156957.5 52378116.9 67970623.6 78302123.9 56360916.6 96209091.6 98059350.8 54786507.9 59544895.1 89348180.5 46992271.8 83008172.6 60030889.9 91779060.9 94513774.9 52221872.6 75662805.3 64309364.5 48339181.2 78627687.8 164077508.5 53427727.1 92153687.1 52984047.6 51343938.9 62598324 64624818.3 58421284.3 60785002.7 75996144 111978792 55864102.8 57286778.8 85789805.7 134745397.3 103740408.3 90242388.3 97773588.9 76775133.2 104261594.7 71659654.9 69420355.9 46529143.3 81158604.1 183282586.4 74092692.1 123159770.3 57887755.6 46375940.6 57476296.5 56717943.5 126956997.4 75625007.1 65085860.3 91662942.6 24313100.4 87992871.3 73250293.2 56635183.1 61338534.6 59831508.6 55002950.3 57182053.9 131405847.2 103900734.2 66581382.7 21206902.9 55885874 37758295.7 66337881.5 55249331.3 61577254.2 43822935.3 42551243.3 52880851.4 58288384 49754359.9 45558972.6 79333782.6 129154966.9 125435377.6 166725098.2 66964114.2 46339114 100584988.9 92259619.2 99376198.3 92014911.5 59778273.7 46537826.1 40300114.6 60322954.9 36068229.6 62642580.7 63809673.4 63191967.4 44792742.3 67623210.7 44756113.9 53055843.1 67825997.5 65300932.3 57437918.7 35197918.8 59115055.5 93484968.4 64203390.2 86989080.4 113499511.6 109177981.6 71096188.5 135888965.7 9332997.8 71080797.5 40693790 86676476.3 49688557.4 66084992.8 55161027.6 90306252 106079058.2 74926638.6 68498786.1 88345807.3 51578686 69904996.3 17391148.1 132478249.1 67865214.2 81419420.2 88885904.1 35288843.6 120985168.3 123318281.6 54828043.9 93733658.4 52587524.4 41177588 39543700.8 115764351.1 87647134.3 74535378.7 131115474.9 70458473.6 40402740.9 41302594.5 64802773.3 91095300.4 74708707.3 23388359.8 56135386.7 48014346.6 64148910.9 96406698 90422040.2 96412425.6 64132983.2 123219949.6 72790553.2 70751173.8 130124497.7 60275766.6 62423894.8 75591181 104793711.1 41674972.2 122148487.8 125458324.1 79244657.8 68004462.5 49375594.6 72663703.6 46485646.8 47713243.7 60364613.6 39826659 40208432.6 76409338 107117468.5 117426254.3 83897970.1 73469819 53127780.8 91748336.8 76539181.6 56382058.3 69191232.3 96322711.9 71089467.4 74173217.8 78172259.8 104083286.2 137202948.1 40058290.3 109776777.1 75995377.6 82640253.1 50226662.6 50962669.3 72008633.8 134362175.3 31406491.7 72815585.1 60786829.2 61256645.5 137990932.2 54326592.3 35196547 68697347.6 66694076 61845802.3 58621188.1 132120565.1 37121733.3 50235125.1 116054406 70365730.8 49596242.8 38535126 28664408.8 46815156.2 69301144.6 232.1544_39.3 C02862;C04301 O-Butanoylcarnitine;N(alpha)-t-Butoxycarbonyl-L-leucine M+H;M+H Multiple InChIKey=QWYFHHGCZUCMBN-UHFFFAOYSA-N;NA 232.1544 39.3 2;2 232.1728_98.3 4453211.4 22756895.7 17710443.5 17617569 8367958.5 7757433.8 7424591.7 6611620.7 9070760.9 7914547.6 7260060.2 7818192.2 6162222.2 6934297 8532091.4 7451872.9 7640755.7 9186877.3 8665253.2 7896203 9472226 9245767.3 7378474.3 8322496.5 8936467.4 23305331.8 22486370.3 8006105.3 11872356 7183876.9 10579961 7117822.6 9643496.6 9016489.1 15973070.4 13413668.6 11362444.3 9882726.6 10646170.3 6612322 10723105.1 8588925 10511705.1 8372320.5 11661554.3 12800665.1 11893530.8 8457512.8 17640127 16692871.8 28042068.2 30874988.2 22159187.1 21317418.3 9074310.3 8306675.2 10729851.8 11100227.7 11132538.1 8106817.5 10126574.3 8932639 9553591 9903551.2 10341184.4 10373485.5 8158847 8021234.5 8510384.3 10816525.3 7642412.7 7777969.1 9250327.4 8693765.9 22867804.1 24231985.4 8335290.7 11414554.5 9540049.8 9059527.7 9732569.2 10496852.5 13980089.7 10754091.2 7862259.7 8186692.9 8027736.7 7588513.6 10373295.4 6488636.3 9399727.4 7820458.4 6143761.6 7755134.7 10424735.7 8942825.9 9372819 16875992.2 14867309.1 22217320.8 25450998.5 17444564.2 15905280.7 9590522.4 8331257.8 7853071.3 8478968.7 7687628.1 7898252 10144053.1 10033326.3 10886029.1 9851688.2 9103319.8 9926169.7 7935026.4 8244222.4 7434497.1 8210824.3 7652464.3 10307888 9474804 8203777.5 15738607.8 9325412.7 7395947.5 11664341.9 9323157.3 9385902.2 8841236.8 6114118.7 7849055.7 7911137.8 10232255.5 6227727.6 11373910.1 9414859.9 25368087.9 8325642.9 9062022.6 9923402.9 8316229.3 10460393.3 8316434.5 11217001.1 10431597.9 25317972 22857889.4 26016133.6 14791716.7 9725954 2924819.2 5759211.1 5898729.7 12414765.4 4537363.8 6708579.1 8837048 6454815.4 10209940.8 6439614.5 8115733.9 6038884.1 8188823.4 7129545.5 16654896 7175317.1 13107203 11909776 14121479.3 11008396.5 10745105.1 7511039.7 20592871.2 8280154.4 9204647.9 11212113.1 11361254.7 10737301.4 11160355.3 10496075.6 12221082.9 7499126.4 10695389.4 9831975.9 10224165.3 12586536.5 9342870.9 12989505.7 13250651.2 9510578.3 11131655.8 8834979.2 10221171.4 12096043.9 15352160.1 28663245.3 14237222.7 27359849.2 29056870.9 19035611.1 17219681.9 11259301.3 7978711.5 10425808.1 11385418.6 8759528.8 9300345.9 9580668.7 8412470.1 10955037.9 9191201.3 4070632.2 9211162.6 9528260.1 9870373.1 8803843 10713063.3 7576396.5 9675761.8 9167983.8 8489631.3 22452296.6 22396018.8 9271044.2 8933506.5 8785400.6 8832856.7 8633163.4 8610659.8 9493144.5 6903316.2 8855113.1 8179200.2 25847387.4 6656767.1 10604569.4 11146374.1 7813547.8 7391216.8 7110182.1 6292507.4 9397420.3 10792653.3 9787262 14521898.7 8437442.9 232.1728_98.3 C07202 Metoprolol M+H-2H2O Unique InChIKey=IUBSYMUCCVWXPE-UHFFFAOYSA-N 232.1728 98.3 4 232.1733_28.7 2115953.3 4461109 4291267.8 3610508.6 2569805.3 2407964.3 774885.8 3600721.8 1871138.4 1116707.7 676220.1 974154.8 1402825.3 1245283.7 1233504.5 2234584.1 779582.9 811762.6 8204752.7 1215104.6 686946.7 1217411.5 625496.1 506574.3 894961 3468908.2 2957510.1 5882992.8 685338.9 607665.4 632153.4 752541.3 824812.2 575140.3 542902 1666200.4 825011.8 431512.3 1477994.1 2083125.4 767549.4 596055.2 623757.6 1038313.6 506048.4 1511891.2 2839305.4 1290309.3 3660531.3 3589549.1 4214654.7 4666200.7 3716402.1 4561479.8 1195776.2 2064796.2 1225645.9 2045569.7 1164325.5 1468975.5 1725694.7 2253677.1 2034144.1 614542 1483031.6 1220418.9 617090.2 1467014.3 1097424.5 2657404.2 254758.3 192613.8 457425.6 3166308.4 3804335.1 6442774 982126.1 1106482 250985.3 2396422.9 772196.2 1352604.4 198404.3 3849350 617295.5 986652.8 913104.2 871722 5899.4 1547380.8 671907.7 646444.9 493191.5 967709.4 5965153 1453045.5 892583.8 3362188.4 2607000.3 4905075 4289348.1 3549691.4 3163489.7 6575609.2 2084798.3 2432893.8 1554417 1822015.3 1014347.3 1769266 368076.7 1528903.2 186605.2 917563.1 1620117.9 922080.2 6564737.8 812577.7 763011.3 1668987.3 1119854.9 1592148.9 1440563.7 3380233.5 1345104.4 350261.4 22522.2 2818617.3 444074.7 1728529.5 289679.7 2148503.7 568750.2 591347.6 735467.2 339068.5 539009 568021.6 2292898.2 2007882.6 585222.9 603507.6 2948000.3 944943.7 2059076.9 2244841.5 3423664.1 3370703.1 5473181.5 3942811.9 3708937.7 1665384.1 2422269.8 1778905.6 1428139.1 1289272.6 1096721.9 1351726 931065 992599.2 1839046.4 2418993.4 3625715.1 1428676 1746734.2 719207.3 840998.3 1579726 1600466.3 1376519.1 1008998.9 1190044 1712856.8 2825423.6 2459713.3 3006688.5 11084333.8 1367230.2 5422668.7 1039609.1 1322122.5 1096736.1 1394813.9 1271818.5 816234.6 1613766.1 652195 1244681.7 706055.8 1133961.1 2191530.1 2712757.2 1006519.6 1209813.7 798080.3 966979.9 2313575.4 1631608.1 3453482.3 5613551.1 3066500.9 2165518.5 1159344.8 848860.1 566045.4 1327149.8 160113.6 2945644.3 1683063.4 1078472.6 4050242.8 4723286.4 1494803.5 1427411.2 239154.5 1258441.4 1067420.3 910027.8 1888297.3 773392.7 486139.8 1797131.4 3079285.5 3612258.4 1100989.8 1949709.3 1628528.1 1657054.5 7762351.5 652254.7 898042.3 545949.1 1888059.5 4877289.1 171944.3 1287934.4 2586336.9 986510.3 445562.3 694131.7 1107021.3 0 784648.6 2710423 2800300.8 3888829.2 1716802.1 232.1733_28.7 - - - - - 232.1733 28.7 4 232.4472_118.4 0 0 0 0 0 4317336.3 3145904.8 0 0 0 3510019.4 2819405.8 1999201.9 0 1645033.2 3294049.2 2631615.4 9361855.6 0 1862199.8 1158194.2 5152102.8 3012962 2831076.5 3235662.5 0 0 2417894 2695344.9 4484903.5 4777357 5335907.8 5486775.2 0 4208740.3 1091797.4 1981790.3 2241434.6 0 5573790.8 4540686.3 2957030.6 2193237.3 0 0 3013262.1 0 0 0 0 0 0 0 0 0 3843722.7 0 0 3837797.2 0 3538402.5 2341100.3 2700481.1 0 3622596.5 2391472 2634873.8 0 2310367.3 2124811.9 3267320.4 1622048.8 0 2327651.8 0 0 2784435.3 0 0 0 0 0 0 2394639 8833270.2 0 1524366.5 2469360.6 0 2390102.2 4273923.2 5331070.9 3344949 6671786.6 0 0 0 0 0 0 0 0 0 0 0 0 11211155.8 0 3535071.4 2743915 0 0 0 4732433.2 2927186.1 2341787 0 0 0 2743961.2 2578521.5 0 2391718 0 0 0 2822875.1 4661054.4 0 2868442.3 0 0 2828192.1 0 2086069.8 2381711.9 0 0 3020955.5 2842279.6 3194878.3 0 3001813.2 0 2955706.3 3721591.5 0 0 0 2660539.7 5771445.7 0 0 2920115.8 3355205.3 3980067.2 3386291.7 0 0 4991786.7 2028713.8 3124282.8 2472244.8 6009047.4 3838841.2 3000291.1 3151027.3 0 2705547.3 3698861.7 6132034.3 469318.9 3141064.9 0 0 0 0 0 0 0 0 0 0 0 0 1579205 0 0 0 2657109.4 0 0 0 0 0 0 0 0 0 0 0 0 1869574.3 4055748.9 0 0 3335915.5 3188502 0 0 0 0 2843019.8 0 0 0 4743538.3 2312929.6 0 0 3000470.6 9002990.1 0 0 0 0 0 0 2955977.9 0 0 0 1475581.5 0 0 0 0 0 0 3468550 0 3282795.6 0 0 0 0 0 232.4472_118.4 - - - - - 232.4472 118.4 4 232.6737_98.9 1156745.8 5334649.6 3505954.4 3923153.2 1940824.5 1794347.6 1549361.3 1489909 2039949.6 1852922.3 1436960.7 1649210.8 1250421.3 1598463.1 1789788 1721734.6 1589662.1 1944165.9 1830784.7 1693349.6 2045553.1 2199531.4 1809615.8 2060275.7 2021012.7 5702521.5 4467209.2 1824105.7 3059929.3 1587935.6 2320314.7 1758944.9 1862484.5 2034647.9 4159895.1 2320755.4 3172992 2563955.5 2392960.1 1540158.8 2664673.5 1728190.4 2504920.5 1491760 2858322.1 3065245.3 2666536.4 1790694.7 3968740.4 4107890.6 7660550.7 7574194.2 4790935.6 4986043.7 2039041.8 1741236 2770825.5 2504850 1886398.2 1823858.8 2112279.2 1874310.1 2343740.5 2201472.6 2336833.8 2389525.9 1592704.1 1793501.8 1929718 2380972.1 1631545.9 1723208.2 2146400.9 1939518.5 5674776.6 5949053.2 1976186.3 2712368.5 2309856.9 2082588.1 2438859.2 2404846.9 3823471.9 2216538.1 1639378.4 1594186 1789446.8 1644958.7 2469066.8 1337317.1 2014033.1 1739020.7 1233986.5 1656642.5 2410195.3 2039451.4 2151477.2 3996845.9 3820692.1 5174835.1 5619348.7 4243964.9 3862451.9 2284784.4 1654793 1630006.5 1912974.5 1787343.8 1752652 2212087.7 2373866 2353672.8 2257150.1 2171391.4 2013704 1782275.9 1877518.4 1621862.4 1806282.2 1776598.8 2100693.2 2254294.1 1739850 3712787.9 2302878.7 1441866.8 2957009 1938931.7 2237381.7 1976798.7 1232032.1 1705192.6 1620447.6 2196598.4 1242902.2 2927717.6 2210017.6 7340354.3 1741312.6 1844996.6 2201689.5 1991778.9 2304526.7 2048249.6 2766391.3 2655322.2 6138474.7 5298934.4 5472500.1 3203672.4 1437978 749779.7 1089433.3 1353595.4 3580980.8 1199181.8 1267527.8 1899092.3 1985988.3 1573420.5 1596321.1 1742839.9 1144219.7 2146979.1 1435679.2 5065634.7 1683251.4 1953147.8 2830452 2262240.1 2229713.4 2341755.5 1437067 4637991.9 2098614.5 2322511.1 2397393.3 2547560.5 2654413.1 2447522.7 2889870.3 2825178.7 1947479.8 2723918.2 2348416.6 2531854.8 3120161.3 1613120.1 2908643.6 1997295.4 2551039.2 2903047.9 2309821.2 2828096.2 2654134.5 2239190 6935645.4 3640825 6745989.4 6366952.7 4193596.2 3915104.4 2372139.9 1746885 2320002.8 2646810.9 1897582.5 2164938.6 2123646.5 1860857.6 2741248.4 2096955.6 989874.7 2138299.7 2132323.1 2296782.2 2096405.7 2372102 1628167.9 2302257.1 2142205.8 1859538.7 5038372.5 4708666.8 2132164.8 2014036.1 2121618.6 1968009.5 1688151 1822488.8 2045935.1 1449624.3 1799980.9 1597910.7 8155184.2 1533983.6 2333092.8 2525681.4 1824672.9 1745880.2 1661630 1302424.4 2198769.5 2210856.2 2297430.8 3296492 2027860.5 232.6737_98.9 - - - - - 232.6737 98.9 4 232.7758_52 5055606.8 0 0 0 1918344.4 1792810.1 7231030.2 3182618.2 2098070.5 4043688.6 2820331.7 4142095 2239706.9 1922007.8 2636334.4 3281673.9 1818222.8 2239375.6 1798687.4 2261390.1 2501612 1812147.8 1942685.9 2102473 2165888 4348611.6 0 1965050.4 1739392.9 1642069.9 2235127.4 1711710.2 5284976.4 1909803.3 0 2661910.4 3028341.5 1837403.1 1820074 1990301 2427306.8 1479000.2 2549202.6 3372794.9 3871863.1 2288796.5 1446486.8 2954437.6 0 0 0 0 5562720.5 0 3636703.4 1757174 4021819.2 3776841.3 6732815.3 1711404.8 1768432.6 1445433.6 1925943.6 3293512.6 3221064.5 1561777.7 2575170.2 1541355.4 1691140.8 1904060.6 3008789.5 3106959.7 2257588 3451668.7 0 0 2802451.6 2399935.3 2252667 5641163.3 1863164.4 2075840.2 2531764.1 1997636.1 2219108.3 1585179.7 1315154.3 2059494.6 1670136.2 1831570 1932161.4 1775676.2 0 2326656.2 2146713.9 2529394.8 2309340.6 0 0 0 0 0 0 4947264.5 3129458.6 2144733.1 3735013.1 2001090.8 1378391.7 2271680.6 0 4234237.2 1509976.8 1614556.8 2191729 3048829.7 2761890.1 1983975.2 2358027.1 1972618.2 3446551.2 1861814.4 1969101.2 0 6784543.3 3728556.4 0 1791131.8 2267143.1 3487693.4 1766288.1 1872533.8 1490713.8 2056239.9 2425584.1 3683106.6 4058582.9 0 1937304.4 1843677.4 1542140.9 2176757.3 2243947.2 1657928.5 1647378.1 5620239.2 0 0 0 0 0 0 2064550.5 2580024.2 0 2791349.2 2460718.1 2228970.2 2410120.3 1664008.7 2063553.1 1549555.8 7237812 2929252.2 1886791.1 0 1954409.2 2497989.8 1996677.7 1724900.3 1969517.1 2614188.6 2008492 0 0 3998983.7 2494586.9 1865987.1 2325621.5 1694949.7 4710228.4 6481554.5 2444989.2 1611024.3 2068377.9 2750599.6 2066726 1920042.9 2702132.1 0 0 2126138.4 0 1618896.3 2764891.2 1931621.4 0 0 0 0 0 0 1852193.7 1455534.4 1852058.5 1852450.9 1673879.1 2252438.5 1625307.4 1996560.9 2166559.6 1597997.3 3006227.7 1993382.4 1045254.9 1893253.3 0 4655506.8 2564349.9 0 2202519.5 0 0 0 2247586 0 1406152.1 1568768.3 1957782.1 5855457.8 0 0 2186565.6 3860085.5 0 3326878.9 3111857.1 0 5227950.8 1845840.4 2494030.8 3312329.1 2751574.6 0 0 0 2380109.5 232.7758_52 - - - - - 232.7758 52 4 232.807_58.1 1819972.8 9835026.4 9886446.8 9761763.9 2316221.7 1303132.1 2698506.5 4531909.8 2314004.4 1993266.9 1377125.8 1761982.6 2036754.8 1951431.3 1507960.4 1363432.2 3197252.6 2980892.6 2426824.9 2006435.3 2003975.2 3965427.6 2047009.7 1112167.4 2332837.4 10265202 10207872.8 5080479.8 5153491.1 3228322.2 1898927.7 4229641 2317512.5 1480620.8 2760380.1 1657868.8 1974128.5 2154304.4 2906991 1731074.5 2450247.9 1606584.6 2595228.9 2019766.4 1512917.7 1555999.5 1718294 2355970.7 9176059.6 9275060.2 7800026.2 7930571 10035300.5 9801601 1616100.1 2336641.8 3705185 2069547.3 1838073 786841.3 3022336.6 3396528.6 1397759.8 760812.7 3702826.3 2357658.2 2807282.8 1394413.6 2548934.3 2223739.1 2537760.5 2199023 1682499 2701166.7 9498584.1 9613606.6 3311713.3 2420607.6 1630066.4 1683841.2 2042537 2580421.2 8445650.3 1503180.9 563748.1 2314042.6 1924672.7 577971.4 1933646.8 2796823.3 4533318.6 1471041 6055741.1 1628846.4 2323582 1507249.2 2955734.8 9270598.3 8217326.8 6856889.8 7489819.8 10102706.1 10522910.6 4802326 2137272.3 1262722.1 2374752.9 2701465.2 2182772.9 1756585.7 3184111.5 2042338.4 5895390.1 2033347.3 2412023.7 1824651.6 1162844.6 1873474.8 2550234.2 1905441.8 2587719.9 1778541.2 2407624.8 10047249.2 2711338 1768615 4526793.8 1682322.6 1225131.5 3902015.9 1982780.1 2357926.9 2867148.2 2237273.5 1899194.2 2850159.7 1687710.1 0 1273998.2 1592621.9 1636074.1 2899629.7 1896478.1 1827572.8 2002087.8 4242774 10913493.1 10353867.1 7090211.5 8051627.9 9827173.1 7724235 4036207.9 2058441.6 1437604.9 2439614.4 3235878.1 1823149.2 3593676.5 4360554.7 2054601.3 1841370.8 1428579.6 1942142.7 2240534.6 2183448.8 2075183.8 3095758.2 2073047 1131995.6 1494780.6 2980395.7 2086326.2 10034994.5 9155223.1 1316141.4 1583839.1 2350618 2400981.6 1817899.9 1791142 2719523.3 2434402 1809709.8 2849349.7 2580897.1 4166370.6 2949721.3 1701782.6 1903420.5 2572404 2459564.1 2371890.3 3336616.3 2026461.8 2098777.6 12158724.3 11123780.9 6249437.9 6638844.1 9542292.7 9472247.7 3382399.8 3757348.8 1573945.1 1113186.6 1777274.9 929068.7 2045594 2034476.5 2306258.7 3747097.8 3282219.1 2094581.1 1932545.8 2409272.6 1985103.3 2645837.2 2498252.8 2206209.8 1825179.1 2150114.1 9923295.6 10104346.2 3519725.6 1784354.6 3161802.2 1674251.2 1694151.8 1439093.9 2881406.2 6859159.3 2242991.1 1813653.1 1244086.9 2304232.4 2153175.6 2524254.3 1849777.4 2001258.3 1780164.4 1574594.9 1891507.8 10368886.6 9723439.8 6086805.3 2416320.6 232.807_58.1 - - - - - 232.807 58.1 4 232.8967_57.8 6672938.4 24074914.7 22794035.1 22546564.7 9593043.6 10180868.7 10389839.2 8678192.1 10524760 11073573.3 8841022.8 9019048.8 7396745.9 10285597.5 9326522.1 9680555.4 9678788.3 11344620.5 10024542.1 9683282.3 9404067.2 11153039.7 10944423.7 8457035.5 10352783.8 25566018.4 25193145 17449237.8 11364810.6 13165639.1 9995641 12874361.6 11818124.6 9120728.2 15110610.2 8627943 9863343.4 10031422.2 10143116.9 10064619 7372590.8 11251586.8 11361098.4 9462623.5 8504540.4 9644449.7 9823726.3 10643645.1 25182642.6 24892753.4 25948224.9 27016675.2 26768350 25320066.4 9323411.1 9713709 9760093.4 9610608.6 9094213.3 8652251.2 9901640.2 8017972.9 10667735.6 7955571.7 9442657.7 9510854.7 11300789 9545427 9681547.8 10038537.5 9411578.9 12717563.7 9559690.7 8709507.3 23251120.5 24512104.4 9190099.4 9749049.3 9706212 9820043.7 9911914 8693793.2 9934445.1 10052706.9 9326884 10478620.8 9640296.5 8455276.4 10872296.9 13931104.3 10266141.9 9912722.1 17462532.9 9281081.3 11002506.2 9850064.9 12534441.9 23464881 23089093.3 23190107.4 23447176.8 23896203.6 25383251.3 9984907.5 9984098.8 9101219 9979403.4 11076752.1 10743473.5 8678141.1 9647231.7 8995841.9 9799645.9 9933264.4 10551215.9 9558211.7 9700256.5 9135349.8 10832805.9 10348880.4 9472905.9 10203978.3 10886606.9 23518212.1 10428371.2 10172837.4 13902013.9 9995003.4 8762088.2 9041601.8 10537764.9 11531611.3 11574207.9 11296552.3 11578514.5 10039364.9 9662459.5 26305055.2 10294609 8938880.4 9768501.6 9542589.9 10043165.4 10224269.2 11066753.2 12048779.6 23198761 25434807.6 28766203.6 33777533.5 30322344.4 16988978.8 12006782.1 10097522.8 9094453.5 10398133.6 10522055.6 9101416.7 13583561.2 11010704.1 11027549.7 11722773.4 10844448.3 10541831.4 11102871.3 10908893.7 11024662.9 11004746.8 11045233.6 9532492.3 9360673.7 9204268.3 10123909.8 24497817.9 23034751.3 9154681.5 9578572.5 11378071.5 10490309.7 11037315.7 11468157.8 11216982.8 10110135 10314979.6 11288166 10964100.6 9926660.3 13498835.9 8993706 11661849.1 10816379.5 10080325.5 10316907.4 11072468.4 11618607.7 10650917.9 25083883.6 17998211.5 22512914.9 24800853.4 23399014.8 26090372.2 10193408.1 9816725.7 9564727.4 8407901.6 9347662.3 9158278 11247896.3 9275203.4 11568881.3 9775430.9 16072250.6 10168275.8 10672786.7 8724215.7 10350215.4 8077175 11360835.3 10706930 10159157.3 10663079 26727886 25694862.9 9900745.2 10764392.9 10925482.3 9853185.7 9157236.7 9943207.7 8919737.6 19844819.1 10314616.6 10183874.6 12169442.7 11242750.7 10687752 10837270.9 11197706 11701928.6 11049644.6 11777600.9 8874121.6 23506516.2 24197067.6 21767460.5 7714628.9 232.8967_57.8 - - - - - 232.8967 57.8 4 232.9847_22.2 772370 508658.7 547782.9 549865.6 554597.2 650364.1 635523.5 626890.5 707323.9 590945.7 634210.1 666821.6 851158.8 1159164.2 700570.6 697363.5 862591.6 711213.7 627460.6 710251.9 669876.9 688721.1 1138910.2 6768807.7 740252.9 655004 530752.8 637608.7 629124.4 671974.7 801174.5 704425 733490.8 725491.1 17246444.6 672859.8 8057121.7 4648705.9 8704812.8 1621080.1 0 0 0 0 0 0 0 0 0 0 0 295495.9 2135450.4 282364.2 350007.3 338050.5 339245.6 338004.8 329088.3 4043387.3 309393.3 352892.8 317123.4 325292.1 325207.7 301599.1 340096.8 299848.7 2996626.7 9135992 342162.9 8295856 324983.5 274490.2 36622.9 157922.8 13463066.5 321155.4 302945.7 394897.2 293721.1 299447 245541.8 3079954.2 355550.6 399009 394607.1 371246.5 377068.3 2425566.7 346306.4 340747 363958.5 353584.6 467293.7 401510.8 385369.3 295181.2 0 76600.6 479647.5 414660.6 410970.1 4681642.2 476062.8 482598.2 499833.2 504004 491038.9 492886.7 472322.8 481007.1 492423.6 501387.1 492741.9 529708 12612415.1 526151.6 544097.1 522177 532981.3 517113 508564 472034.7 941048.1 574323.1 523969 549100.7 516093.5 514428.6 531469 514583.9 508744.2 480285.1 506894.7 514259.9 508568.2 17486496.8 559863.2 502158.4 526815.6 9068344.5 515156.9 523837.3 502044.5 467982 425147.7 424610.5 343562.3 381152.3 4654681.6 462897.6 444526.1 684583.9 435981.1 453857.2 420053.1 472236.6 467056.5 3439998.1 440785.5 464674.1 447915.4 2039121.6 21195475.1 496326 499174.1 4731351.1 539503.4 436255.8 1845697.9 1504837.2 430759.8 517726.8 389762.3 432361.9 442357.6 417552.4 428870.2 425647.3 471370 403410.9 5189550.8 424750.6 401723.1 419402.4 408615.9 690209.1 414402.4 414686.6 427036.5 429387.9 442933.8 446697.6 413337.3 436702.9 306213.8 358250.7 468824.7 157514.7 141203.8 212059.6 155059.6 241692.5 4512863.7 266584 3928565.1 296735.3 284455.1 310600.1 11768617.8 2538737.3 266007 277920.3 458954.5 287544.3 307570.2 301672 1787929.1 393539.1 357554.9 315781.6 142406.1 293737.3 484444.3 261884.5 273719.7 415176.2 1358227 270706.4 295977.5 297707.9 10450311.1 330859.3 15475660.9 327941.7 277701 304938.6 313870.7 273930.4 302445.2 276921.2 300354.9 202648.6 163515.1 0 240132.8 232.9847_22.2 C06678;C18578;C19030 4-Sulfobenzyl alcohol;4-(Hydroxymethyl)benzenesulfonate;Fluazinam;Fenson M+2Na-H;M+2H;M+H-2H2O Multiple NA;NA;NA 232.9847 22.2 4;4;4 233.0203_69.3 4470404 599391 421659 1519334.5 649731 553970.6 575828.2 474820 414583.5 675126.9 497668.8 485878.5 367108.2 401020.8 763868.2 406396.8 1752971.1 1962773.7 508923.4 599676.4 564025 650298.9 483980 448102.9 742420 390479.2 1101739.1 586181.6 703105.2 615831.6 582840.1 500690.6 484385.4 321110.5 804440.6 436923 463109.7 471301.7 565431.6 453046.3 326305.8 422703.4 796766.1 1307635.2 425714.8 661277 520314 522635 344097.2 1675971.2 1479200.6 1466724.2 0 0 185608.1 1797067.7 389655.6 610900 524082.6 502497.5 870187.3 894721.9 311622.7 828821.8 570002.9 296018.3 633364.8 230755.7 451790.9 474554.9 2932867.8 258941.7 644069 530144.6 801261.3 1739590.9 752560.7 708624.5 232632.4 480925.4 216788 1481412.1 2577928.8 468025.8 465248.4 336408.7 463917.8 1904499 312284.1 777342.6 374626.1 480597.4 1033830 581148.4 401749.2 311087.5 301581.2 1632656.6 0 169550.7 552672.5 0 428665.8 2362569 623825.4 584519.7 900193.3 489239.4 481547 1077255 503702.1 1006763.1 599475.1 439754.3 523390.5 3213335.7 439418.6 382860.3 373540.7 458270.5 463483.4 365053.8 437774 201164.2 594164.9 1669311 409715.2 485792.4 370360.6 453957.9 949412.4 643676.8 529652.6 558647 358582.4 2901558.9 650357.4 0 491638 377025.7 743897.9 413028.7 430765.4 432012.5 238739.4 992872.1 1186525.4 466828 895124.6 914549.6 1380647.4 294603.2 854262.1 411166.9 678482.3 390161 580717.7 507727 243398 762047.3 523432.6 509248.6 1524638.7 535653.4 551108.1 492681 1569476.4 700676.7 767581.9 619375.6 641361.4 421759.8 430314.5 966361.3 339031.2 625821.5 493353.6 700217.7 494016.4 534106.4 4786016.9 469288.8 614701.4 558668.9 660298.9 645329.2 1076507 517031.7 442096.2 456857 613093.8 630583.1 641463.3 547456.4 862076.9 507470.1 1929725.4 403029.9 457054.2 617403.9 440462.2 2082407.7 734128.7 595395.8 1397509.5 616602.3 1016121.3 784171.3 463013.5 478247.1 504743.6 654146.7 645230 644703.5 540884.8 703411.4 555089.4 558456.1 487195.6 554145.4 511093.2 4235123.6 2767969.5 250998.3 663541.8 480597.3 481200 464091.9 646675.2 428896.4 621628.9 629319.5 925466.3 661486 0 785368.6 976253.6 534295.1 616922 721800.4 411610.9 643379.3 425116.7 426131 337545.5 0 859197.9 233.0203_69.3 C03203;C10387;C10398;C16152;C16212 1-Hydroxy-2-naphthoate;1-Hydroxy-2-naphthoic acid;1-Naphthol-2-carboxylic acid;Plumbagin;Ramentaceone;7-Methyljuglone;Blue pigment;Nicotine blue;(E)-2255-Tetrahydroxy-6H6H-33-bipyridinylidene-66-dione;3-Hydroxy-2-naphthoate M+2Na-H;M+2Na-H;M+2Na-H;M+H-H2O;M+2Na-H Multiple NA;NA;NA;NA;NA 233.0203 69.3 4;4;4;4;4 233.0509_71.4 0 447053.9 0 0 453593.2 0 0 0 0 0 570897.1 990131.9 1703573.9 5330200.4 2766397.1 0 0 0 610806.6 0 0 0 0 896303.6 0 513740.1 842815.5 599891.3 0 580686.6 0 460174.4 510584.3 0 0 537627 535716.7 0 0 521769.4 0 0 0 0 0 0 0 0 504057.7 559492.3 1021500.1 1989306.8 0 578842.3 39613.1 0 0 0 1446681.6 134899.1 1949499.2 860144.4 0 263161.5 1172944.4 26537.1 0 207814.6 1224862 902644.2 529494.3 0 0 0 0 0 0 0 1381473.4 2951334.6 191364.9 4640153.5 0 0 552058.4 0 0 111374.1 0 0 0 1472211.5 1003250.9 0 0 0 0 0 944738.4 424939.2 502462.1 0 424105.7 0 0 0 1170054.2 0 156492.3 0 0 0 0 152932.4 678841.4 0 280686.4 404266 0 0 0 611853.3 0 388931.1 0 349746.3 0 1600866.5 569986.8 0 3129274.6 763071.8 568013.9 0 0 408925 0 0 0 3859296.6 0 0 0 0 2346054.1 4157020.4 1381790.1 452834.5 1486629.7 0 2039543.2 0 0 0 0 0 0 0 0 0 829704 0 143468.8 0 103661.5 0 0 0 0 0 0 2842852.2 0 1277583 0 0 0 0 2081298.1 0 0 0 0 0 0 0 0 0 976483 0 2428201.8 496953.4 0 145372.8 0 0 152029.2 0 263920.3 545735 359057.1 328523.3 0 1265566 0 930264.3 0 5076817.2 0 401178.8 0 0 2365761.3 0 405087.4 0 0 461293.6 0 0 0 0 2017420.8 384094.4 736406.4 1701477.5 649469.7 436306.5 0 735622.1 737531.2 0 0 0 0 0 0 0 382580.3 0 0 0 0 326660.7 0 0 0 233.0509_71.4 C07658 Sulfadiazine M+H-H2O Unique InChIKey=SEEPANYCNGTZFQ-UHFFFAOYSA-N 233.0509 71.4 4 233.0634_65.2 0 0 0 0 2949408.7 0 1749408.7 0 2289077.1 1697905 0 1237500.1 1940175.4 1941414.5 2300734.9 2434369.2 1881783.7 1841822.8 2191627.1 1732745.9 0 1683572.9 1495448 2118849.6 906948.2 0 0 8767736 1819134.7 0 2233715.3 0 0 0 0 0 1892499.8 0 2159782.8 3227284.2 1179130 0 0 1978055.8 1339924.4 0 1918251.3 1474525.2 0 0 0 0 0 0 0 1369741.1 0 2680304.6 332518 1867086.9 0 2854425.4 1672377.4 3323047.8 0 1299078.7 2553780.6 4078130.1 0 0 846561.9 1295839.2 2358143.2 0 0 0 0 3298284.6 2953342.5 0 1925471.7 1067539.2 0 1715712.3 1432111.7 1743964.1 3459967 0 2358996.4 1506050.9 0 3440448.1 3691836.7 0 0 1022984.6 2384999.4 0 0 0 0 0 0 1853906.2 593543.2 0 1733947.4 1389404.7 1219516.4 1168167.6 3318923.2 4072832.7 0 2550882.2 0 759944.4 0 3414490 3937537.1 0 1029841.2 0 0 0 0 0 1002701 0 0 1744290.5 0 1514833.5 0 0 0 4791908 0 0 0 1283211.2 0 0 1418703.5 3910583.7 0 0 0 0 0 0 0 0 2491968.9 0 1563593.5 0 0 0 0 3444536.6 0 0 0 1730345.5 0 0 0 0 0 0 0 0 0 0 0 0 0 3589202.5 0 5348569.3 0 2724102.7 0 1842380.2 606882.9 0 0 0 0 0 2012532.9 0 521542.7 1300070.4 0 813040.3 0 0 0 0 0 0 0 0 0 0 0 2094023.4 0 0 0 947254.2 5361113.4 0 2379779.5 0 0 0 5345462.8 1092592.6 1314717.9 1366182.4 0 0 1160687.5 0 989702.8 2603815.7 2048129.2 806576.7 0 2702859.2 4546553.2 1603320.4 0 0 3043601.6 0 0 2733188.3 0 0 1418568.5 0 0 0 0 233.0634_65.2 C20603 (3S)-3-Hydroxy-L-enduracididine M+2Na-H Unique NA 233.0634 65.2 4 233.0985_75.1 0 0 0 0 498530.1 464319.9 462388.4 343035.9 442129.2 106207.3 594622.7 519856.3 1226017.4 614794 672706.4 165363.2 413352.8 630338.5 219863.4 799377.7 402823.3 593010 471120.3 588039.9 210499.4 0 0 220356.7 905555.9 1102860.6 539200.4 503313.5 241568 386551.6 692796.3 0 521272.3 680808.2 434404.4 282482.3 175110.2 451920 590177.9 432966.3 187628.3 652386.1 36096 390337.2 0 0 211297 0 0 0 617528.7 403582.2 0 408141.2 686431.7 452624.2 0 796679.4 418265.2 509745 255834.5 361124 632511 383850.2 909683.4 422412 473288.4 117840.3 185292.9 0 0 0 233621 222167.9 164907.7 341686.8 681247.7 245805.6 0 659138.8 454158 268750.4 474523.3 0 568864.2 279826.8 519777.3 0 826298.3 251711.3 595325 717390.7 1507299 0 0 0 0 0 0 353234.8 560385.6 455878.3 794644.3 239025 501884.8 585470.3 491919.3 351091.8 501923.2 0 0 0 183229.3 784770.1 705193 309746.9 0 657770.4 310895.4 0 1040802 344753.5 0 531290.7 214294.4 399717.9 521173.2 0 396655.3 0 409058.4 41381.1 409224 0 195132.7 0 0 0 0 184088.1 266148.5 404086.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 769467.9 275417.4 0 0 0 380997.4 0 0 368726 0 0 0 0 371803.7 0 0 0 0 0 0 0 272281.6 0 0 0 0 0 0 1161553.9 0 0 202776.7 0 0 0 0 0 0 0 0 304242 694399.2 0 467115.7 792443.7 893303.9 0 0 0 0 196999.9 343830.7 371531.8 299552.5 0 0 626040.3 0 307175.8 250139.6 0 0 437270 0 527611.9 386123.6 558516.3 0 440183 0 0 583044.2 0 0 965844.8 0 0 433376.2 0 442465.7 1447185.6 0 0 0 0 233.0985_75.1 C00448;C06111;C09007;C15037;C16826;C19760 transtrans-Farnesyl diphosphate;Farnesyl diphosphate;Farnesyl pyrophosphate;2-trans6-trans-Farnesyl diphosphate;(2E6E)-Farnesyl diphosphate;Nerolidyl diphosphate;NPP;Flindersiachromone;2-(2-Phenylethyl)chromone;Oplophorus luciferin;8-Benzyl-2-(4-hydroxybenzyl)-6-(4-hydroxyphenyl)imidazo-12apyrazin-3(7H)-one;Coelenterazine;2-cis6-trans-Farnesyl diphosphate;(2Z6E)-Farnesyl diphosphate;(2Z6Z)-Farnesyl diphosphate M+2ACN+2H;M+2ACN+2H;M+H-H2O;M+ACN+2H;M+2ACN+2H;M+2ACN+2H Multiple InChIKey=VWFJDQUYCIWHTN-YFVJMOTDSA-N;NA;NA;NA;NA;NA 233.0985 75.1 4;4;4;4;4;4 233.1133_72 0 0 0 0 624779.3 0 0 0 0 0 1443941.6 0 0 0 0 0 0 0 1543142.4 2359831.2 587022.3 2219242.5 0 843048.3 0 0 0 748639.4 0 0 0 0 0 0 0 883643.8 217442 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3975910.1 0 0 692823.8 0 0 322020.7 0 1007532.5 2423898.1 0 650026.7 0 0 0 0 699474.2 0 0 726767.6 634638.9 0 0 0 1884127.2 0 0 0 0 0 719250.8 0 0 0 0 1385663.4 0 0 0 0 0 0 0 0 0 0 0 187152.9 0 0 0 0 0 2540717.6 378394.1 913948.5 628553.1 427037.6 0 0 1427023.1 0 0 0 0 0 0 1140717.5 224575.3 0 0 0 0 0 1187071.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 714456.5 308119.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1494288.9 0 0 0 483646.8 2476098.4 0 0 0 0 0 0 552463 0 0 0 0 2616556.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1084375.1 0 2824442.8 476201.3 0 0 0 0 0 0 0 0 0 0 0 0 0 1122011.9 0 0 0 0 0 0 0 0 0 0 996684.4 544677.3 0 0 0 0 0 0 0 0 233.1133_72 C01410;C03415;C04390;C15767 Boc-Asn;N-alpha-Boc-L-asparagine;N2-Succinyl-L-ornithine;(2S)-5-Amino-2-(3-carboxypropanoylamino)pentanoic acid;N6-Acetyl-LL-26-diaminoheptanedioate;N2-Acetyl-LL-26-diaminoheptanedioate;N6-Acetyl-LL-26-diaminopimelate;N2-Acetyl-LL-26-diaminopimelate;N6-Acetyl-L-26-diaminoheptanedioate;N6-Acetyl-L-26-diaminopimelate;N-Acetyl-LL-26-diaminoheptanedioate;4-(L-gamma-Glutamylamino)butanoate;4-(gamma-L-Glutamylamino)butanoate;gamma-Glutamyl-gamma-aminobutyrate;4-(Glutamylamino)butanoate;gamma-Glutamyl-GABA M+H;M+H;M+H;M+H Multiple NA;InChIKey=VWXQFHJBQHTHMK-LURJTMIESA-N;NA;InChIKey=MKYPKZSGLSOGLL-LURJTMIESA-N 233.1133 72 3;3;3;3 233.1496_51.3 0 14095575.2 3477434.1 3295415.3 0 0 0 0 0 0 0 0 1801423.3 0 0 0 0 0 1695012.2 0 0 0 0 0 0 3312631.6 3096625.6 0 0 0 0 0 0 0 0 0 2230472.7 0 0 0 0 0 0 5787813.6 0 0 0 0 5093945.6 6134898.1 10268291.7 10278147.8 5630976.5 2919291.7 0 0 0 5590239.5 0 0 0 643739.7 0 0 0 0 0 0 0 0 2440441.8 0 0 0 4154286.5 3938259.7 0 4315169.6 0 0 1403703 5374468.8 0 0 0 0 0 0 0 0 0 15490018.6 0 0 0 0 0 3468618.8 4605517.9 10978933.2 8991380.6 2932933.8 2802053.5 0 6968192.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2691806.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6546851 8901832.1 18676008.9 15351656.8 7122324.5 1128883.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4758939.4 2300915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3997498.8 4258876 11168215.8 11681452.4 2017626.3 5277145.3 0 0 0 0 0 4378056.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3338830 2568614.6 0 0 0 0 0 0 0 0 0 0 0 0 11229876.3 2622387.3 0 0 0 0 0 1799650.6 4068541.7 11498136 0 233.1496_51.3 C13811 Piperazine adipate M+H Unique NA 233.1496 51.3 3 233.1577_42.7 9649061 6332677.7 5551058.8 5952895.5 16226096.4 32417529 6373272 9026621.2 8257747.5 12717216.7 10586666.4 6311234.8 9600616.4 8036889.2 5435166.6 4833084.3 9904439.9 10307642.8 6296741.7 5826773.3 6879600.7 6899001.7 5520647.2 11052573.4 6932029.5 5929165 5776787.1 17145625.5 9054333.3 9319701.6 10859643.8 17488033.6 11560371.8 6545822.2 11545716.7 9181421.8 9170025.5 6147889.8 11971257.3 10452553.4 5226955 7864766.3 6965403.8 4746993.1 8464891 24000141.9 5732488.1 13750232.6 5742266.2 5215018.7 6410264.2 6986117.2 6044021.3 6155782.9 13426740.5 12433505.4 5965294.4 5874995.4 10520751 23418645.3 15666820.4 11766339.5 13011491.4 8226919.2 13181097.9 7459900.7 8061189.2 5958688.1 9945977.9 23566055.5 8903120.3 13353457.2 6003172 5855897.4 5621658.1 5611407.2 16154466.2 10431865.4 7523833.9 10468993.4 2985047.3 11737079.4 7379467.5 5684060 7821278.8 11882879.2 6108176.6 5716505.5 22112757 21799273.2 7031101.6 6214194.9 5460387.1 3882879.6 8662726.1 7959174.8 8131888.7 4371853.7 4589207 5693329.4 5583156.5 4482378.5 4412477.9 10496922.3 16237577.6 21635982.8 20500326 10970015.9 5067663.5 12181635.9 13529412.7 12183281.6 13425876.9 5059077.6 10920709.8 3855654.7 12423450.4 3417391.7 8018878.7 12208752.2 6588039.6 3886911.5 6984077.5 4014652.6 7666568.8 8300274.7 9854700.2 5849717 2749333.6 7276260.3 12244809.2 8740916.3 10660598.5 11448486.1 11489490.1 8113359.1 20569837.1 0 7109075.8 3575712.8 9204365.1 4380847.9 5848855.5 5678533 10888585.4 17090207.3 6713431.2 6621738.9 21225865.9 5551248.6 10300667 2735602.7 18297073.1 6764599.1 7000328.3 10139303.6 4057039.2 16013536.8 13226873.2 6439035.2 11719082.5 6754678 4526286.9 4892094.2 18247365.8 9020625.3 8702011.3 26411848.8 11734032.8 8136867.5 4485950.7 10856716 11298995.5 11225158.8 2158443 6282892.3 5038333.1 6456316.2 22274128.2 10887231.4 13338740.2 7590682.5 16720867.3 7335069.3 8095214.9 17076152.1 8378542.7 6024195.6 7897805.6 14019575.6 4072435.2 15133389 12851768 12253442.7 7411508.1 5551543.8 9733139.6 5444564.6 5160135.8 6057527.3 4595812.7 3667450 22680214.1 13290222.1 15447707.5 8843208 15518620.7 6606312.5 9096043.3 17473556.4 6572598.1 7670121.5 12626617.7 15017816.5 11918919.4 12156497.8 10407907.9 16072597.5 4111049.1 16507337.4 6463087.2 9626940.6 4812675.6 4361818.5 7739351.1 19899577.1 9793679.1 6944358.3 6154498.2 11358241.9 14844810.9 4980611.7 6222311.1 7008571.2 0 6960772.8 5501093.5 14202744.9 5493589 5003452.1 13176226.8 7335957.9 5059030.5 2935629.7 2413014 4046178.3 9438662 233.1577_42.7 C02862;C04301 O-Butanoylcarnitine;N(alpha)-t-Butoxycarbonyl-L-leucine M_[+2];M_[+2] Multiple InChIKey=QWYFHHGCZUCMBN-UHFFFAOYSA-N;NA 233.1577 42.7 2;2 233.1707_42.5 0 4712385 388118 5360015.8 26259319 0 3012489.8 3715517.7 3685157 368824.4 731917.2 1731074.4 7928438.2 2836131.4 2422364.5 2093314.3 7117642.4 6457733.5 1461929.7 4668634.2 1416982.5 4121418 1290690.8 445697.1 578891.7 5373012.6 1578904.2 0 8179682.9 0 4689928.5 552444.6 535984.7 1285287.5 10165761 666402.4 892066.5 4903440.8 4850577.7 7185505.9 1789707.4 2353143.1 2267281.2 538822.8 891648.5 9808581.3 2466274.5 729761.6 3288157.1 3950759.9 1155805.9 4147899.5 399412.1 4707224 8693238.1 256190.4 4281850.1 2177624.8 968084.5 21724356.3 6481581.2 452498.4 4087317.6 251972.9 5769356.1 254167.9 2565493.5 4645696.6 4524047.8 637638.6 295193.3 7964373.2 1499353.2 1366562.2 1336951.2 334494.1 10126115.9 209917.1 2649843 1651589.6 1151391.9 733255.6 1219363.2 3352564.7 1710352.7 6469598.6 1128039.2 3240945.9 17537671.5 0 1944682.4 648532 9359431.3 534887.9 2934598.1 6147209.3 7482796.4 844802.1 967238.6 1417603.5 1652970.7 1528782.3 1425004.3 4071528.5 249872.2 12277275.4 1393812.9 4111342.2 4291848.4 1842809.8 309874.8 300582.7 5114822 1461925.7 0 980403.1 557476.5 2146731.7 2448097.4 13464553.9 3292599.5 937974.5 3560195 358313.9 4311792 8405975.9 956998.6 5201350.1 1019010 363610.6 17461910.7 3037722.3 0 3982052.4 9603163.8 5199475.4 12027854.8 353703.4 17335122.3 555588.9 950990.2 1880200.5 2423103.7 457505.4 447095.4 496933.6 5368562.2 1731576.7 0 0 0 0 0 0 3246305.8 13962460.3 8919711.9 13327873.7 0 2785254.9 7205906.1 6747647.1 0 4555334.4 0 0 0 0 14284485.2 0 1017589.8 2793209.5 6658156.5 2016393.8 2651381.9 4473946.6 5164516.4 663993.4 0 8681026.6 0 2232374.3 0 0 5565116.6 0 1608942.9 1662830 4361885.5 10049386.4 840909.5 0 0 6287311.7 0 1648155.5 373611.5 911749.2 1944787.4 1621277.8 2375780.9 912046.9 0 4646348.2 14845235 5653383.8 10676791.4 432924.8 10398361.1 0 6562113.7 932493.4 0 450180.5 9927286.3 4216223.7 10325794.3 0 460665.8 0 902137.7 0 0 2416817.1 333526.9 14007335.4 0 485284.1 425780.4 7745210.2 7752595.4 0 0 809231 311849.6 0 406459.7 297144.2 344951.6 574980.2 0 13095318.2 3712555.3 1821226.5 0 435787.8 6310050.5 233.1707_42.5 C15107;C15217 3-Methoxyestra-135(10)16-tetraene;4-1-Ethyl-2-(4-methylphenyl)butylphenol;3-(p-Phenyl)-4-(p-tolyl)hexane M+H-2H2O;M+H-2H2O Multiple NA;NA 233.1707 42.5 4;4 233.1714_99.4 406737.6 2878849.3 1147622.5 3141466.3 0 943615.4 863420.5 828829.5 1220522.9 938419.3 490815.1 615632.2 1001093.1 1090220.1 827063 1189425.1 839661 1616855.7 1024217.3 1210256.5 1041005.9 1387131.5 969261.5 1000228 1240659.9 3175825.8 3343061.2 0 1790714 1290122 1104595.4 1004685.8 1300247.2 1019739.4 2315419.8 511811.4 1269017.8 1671510.9 906254.2 1266367.8 1200556.2 1269316.9 1753705.3 1773451.4 1478291.5 686671.6 1370128.2 1067972.1 1526506.3 1526156.8 3381015.9 3684425.6 3180844.7 2661860.4 1130791.9 995984.1 1373501.5 1316522.6 932141.5 0 820945.7 844483.7 1233889.2 1366503.8 1049381.5 1214517.3 1621900.4 1453608 1392704.8 1449838.1 900102.7 661537.2 956017.4 1397266.6 3328798.4 3031531.3 786385.4 1252987.1 1339991.7 1074226.2 1113154.4 1555764.7 2183191.9 1531804 821129.3 849877.6 589581 1067319.5 1074402.8 813613.5 666896.4 1068066.2 1113198.6 829659.7 1345086.4 1263287.9 1322035 1859267.5 2126397.2 2697724.1 2584317.5 2251245.8 2234409.4 1068619.5 839157.1 0 996456.2 1347663.3 965598.8 1290675.9 1250787.3 1211207 1589499.3 931124.8 977851.4 973569.4 1051000.7 687156.1 374278.8 0 1484942.2 827065.6 1150879.1 1832184.3 1011591.8 589275.5 1493514.2 1238006.6 1109183.5 941467.6 0 963418.4 0 987372.5 541417.3 1300100 0 3985935 0 996483.4 1102227.6 1803863.7 1600213.3 997397.3 1241106.7 1364559.7 2951529.8 2789596.5 2699948.8 0 720899.4 0 918342.9 925864.9 1714177.2 0 637705.3 1610028.6 0 887002.3 804886.1 979207.1 794966.6 1681618.1 0 2246790.4 976534.3 515656.2 1401248.8 1024258.2 834180.5 2013479 1037032.2 2774394.1 611742.9 1249181.8 1218966.8 917694.4 1009665.6 1285124.2 1447125.5 1269328.8 1033717.2 1065112.7 1252189.4 1240536 2062159.1 769573.9 1459906.2 920549.8 1243645.2 1590794.4 1204900.7 1323387.1 1226341.5 1240473.4 3422587.7 2897035.3 3394245.2 2962634.4 2219367.3 2362977.1 1388084.1 845164.9 0 1254086.8 0 1161511.5 0 1532723.6 1320068.2 566049.7 0 1206109.9 868887.3 1011297.1 1096040 1583901.2 717333 0 614826.7 1005264.6 2162006 2420623.3 1149643.6 0 1043468.1 1161426.6 1067578.7 1106340.8 1028112.3 769806.6 674618 1080734.2 4445523.7 928079.9 852871.1 1378995.4 944299.5 949668.2 1450844.9 0 1432723.4 1266735.9 0 1810257 943629.1 233.1714_99.4 C15107;C15217 3-Methoxyestra-135(10)16-tetraene;4-1-Ethyl-2-(4-methylphenyl)butylphenol;3-(p-Phenyl)-4-(p-tolyl)hexane M+H-2H2O;M+H-2H2O Multiple NA;NA 233.1714 99.4 4;4 233.1902_27.7 0 0 0 0 0 0 0 1825442.4 0 0 2670153.6 0 0 0 0 0 0 0 1052549.3 1716918.2 0 0 0 0 0 0 0 0 0 0 0 0 2217949.3 0 0 0 2169179.5 0 598960.7 0 0 0 0 1214162 0 0 0 0 0 0 0 0 0 0 0 899516.7 0 0 0 0 0 1170676.2 0 0 0 1061115.4 926105.1 0 1449419.8 0 1482645.6 0 0 0 0 0 0 1244533.6 0 1202460.9 876455 4703799 0 0 0 0 0 0 0 0 0 1069306.8 0 0 0 0 0 0 0 0 0 0 0 528464.7 718568.4 0 0 0 1104434.6 0 0 0 0 0 0 0 1118890.1 0 0 2609246.4 0 833491.1 0 0 0 0 350651.9 0 1142301.8 2117371.7 3036272 3865835.1 2949905.6 2611989.1 2988700.3 2764505.4 2500425.4 381507.6 4012214.4 2844412.4 3492440.5 2732512.7 3138069.2 2537237.7 3818208.8 2591399.7 0 0 0 0 0 0 3061800.8 1837330.4 0 521494.2 2663706 2589726.1 1932037.2 378923.5 2063454.5 1396208.7 2235894.7 2817066.8 0 1110038.3 951728.6 0 4898095.2 1345718.5 1776637.4 1431657.5 3338946.3 0 0 1587935.3 3062735.4 708770.8 0 2568400.7 4324198.3 4634215.4 2187047.4 2554964.9 2264512.3 2345329.9 1919818.3 2348430.3 1571389.3 3743354.1 2453681.9 0 1662617.2 2835989.9 1720485 2141197.1 0 0 2215118 0 0 0 0 1867387 0 2054384.9 812113.3 2182235.3 1848996.5 3502603.3 1749641.9 1637492.8 1817276.3 575766.5 2502711.5 2166739.2 1552204.6 0 1591102.9 2487454.9 2765090.1 1674352.7 0 0 1918963.4 1819619.8 2368462.3 1285746.1 1942448.1 1717925.1 2165044.3 2724104.8 3591131.4 2409775.4 0 1991663.7 869000.9 2013023.5 1723244.9 2703618.5 3034988.9 2227371.6 3603401.3 693668.5 0 6591994.7 4403329.4 233.1902_27.7 - - - - - 233.1902 27.7 4 233.2013_24.5 0 0 0 0 0 0 0 0 0 0 0 0 679410.5 558414.7 0 0 0 1527738.2 199552.6 512343.1 366814.2 0 478799.5 0 996920.4 0 0 0 0 0 1364948.5 263529.3 2482619.3 0 0 0 971274 0 268936.9 0 0 0 0 475613.3 253495.2 0 0 0 0 0 0 0 0 0 0 350433.8 0 568020 0 0 0 534577.8 0 531278.7 3009380.5 510641.7 751819.7 0 483759.5 0 544682.7 522538.5 0 0 0 0 555861.7 401327.8 0 1855419.5 484845 441483.6 1178693.7 0 0 0 387689 0 0 0 0 331795.3 0 1708184.9 0 0 0 0 0 0 0 0 0 0 201888.4 0 499179.6 0 0 0 436847 571927.3 0 0 0 0 306302.8 0 0 0 0 0 0 0 0 0 377131.2 0 688891.2 0 0 0 2271290.4 644753.6 0 0 0 0 0 0 0 0 0 464225.5 0 937276.8 0 0 0 0 0 0 0 1765624.8 0 0 0 0 0 0 0 0 0 0 0 930375.8 0 0 0 0 849016 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359749.3 0 244285.7 0 848732.9 0 0 0 0 0 0 0 0 0 0 1207391.1 0 0 0 0 0 2342541.9 1311466.2 622138.1 0 0 0 0 0 0 0 328243.6 0 0 934962.9 0 0 0 177814.9 0 0 0 0 0 0 0 274866.3 0 0 0 0 1239300.4 0 0 0 0 0 233.2013_24.5 C10748 Aloperine M+H Unique NA 233.2013 24.5 3 233.4456_118.3 2114287.2 0 0 965208.1 11928333.9 3651905.7 0 0 0 4010606.5 3757019.4 954977.5 2429674.9 5757680.8 2610892.7 3646949.1 2883060.1 5432759.3 3394398.2 2214424.5 3186727.9 4011398 4889303.8 3074628.6 3917051.3 0 0 3387538.2 0 6100102.3 2475399.8 5426262.9 3011101.5 4376045.1 6108474.3 2720713.2 2646548.9 3021133.9 2129959.7 2427229.8 2862680.7 2834498.4 3688859.8 4203492.1 2826192.1 2864609.8 2324425.1 3062688.4 0 0 0 0 0 0 1822654.7 3931259.9 3245266 0 7019655.3 3153742.9 5111871.4 3050922.1 3914445.6 2075163.2 3766515.5 3390787.7 3368376.4 3885915 5218881.5 650774.7 3736419.2 4178179 1920651.3 0 0 0 2905173.2 0 0 0 3214427.7 2995328.5 3047613.4 0 3592305.8 0 0 1646919.1 1210903.5 3262026.9 5610091.5 0 1037089 5972107 0 0 5988183.8 0 0 0 0 0 0 0 0 0 0 0 5267302.7 2981547.4 0 2804993.2 0 2372288.4 2857085.8 2523972.8 0 2483116.3 0 3767662.8 4387352.9 0 3742459.3 0 2254055.7 2086629.5 3044692.2 2540096.5 9938638 0 3048247.6 2318724.8 0 0 2359176.9 4953962.2 0 0 3063063.8 2285277.2 0 0 2943010.2 1383511.4 2660226.1 4772456.5 0 0 0 2927705.3 3263269.1 0 0 3609772.6 3538363.6 4697406.8 2975295.9 3079147.9 2784981.8 2704108.1 3434740.9 0 2960385.5 0 4526649.6 2393885.3 2962896.4 2310647.8 4455075.6 0 0 0 0 3942661.4 0 8750465.8 0 0 2825426.1 0 0 0 0 0 10899392.1 0 0 2683092 2665565.4 2554675.1 0 0 0 0 3510872.8 2889350.9 0 0 0 0 0 0 0 4577776.1 0 3231630.4 3570490.1 0 0 0 0 0 3878121.8 0 0 2346818.6 0 0 1217823.1 0 0 0 0 0 5964363.5 0 3974123.8 0 7607435.2 4287822.4 2165113.6 2058422.2 0 0 0 0 8430811.7 0 0 2928674 0 3203922.4 0 0 0 0 2906843.9 233.4456_118.3 - - - - - 233.4456 118.3 4 233.6183_75.3 0 1901044.3 7965740.3 7713682.5 0 15066565.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9557030.7 8946309.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7228259.1 6762915.6 2414744.5 3519137.3 17171552.3 15618423.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12291019.2 13459639 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6509772.2 7140160.2 3548907.7 3858086.9 10234028.9 8973171.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8742004.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19496470 14054496.1 6502841.1 2976438.2 15900102 2471814.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13860154.8 3484391.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9503802.6 9179675.8 3029969.7 2111860.8 9912621.2 8601247.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12014723.4 14163643.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5597296.7 7019795.1 1266220.5 0 233.6183_75.3 C06843;C07397;C10582;C12183 Benazepril;Quetiapine;2-2-(4-Dibenzobf14thiazepin-11-yl-1-piperazinyl)ethoxyethanol;Codonocarpine;Obliquine M+ACN+2H;M+2ACN+2H;M+2H;M+H+NH4 Multiple InChIKey=XPCFTKFZXHTYIP-PMACEKPBSA-N;InChIKey=URKOMYMAXPYINW-UHFFFAOYSA-N;NA;NA 233.6183 75.3 4;4;4;4 233.8717_111.7 750632.9 699692.3 704512 565080.5 1275498.2 2343301 1201974.8 950166.5 1332906.5 1232617 1115963.8 1116375.1 1779870.2 1585105.5 1210984.9 2234783.3 2210346.3 2175804.6 1239329.2 1627769.1 1227277.7 1655401.6 2086367.7 1389236.4 1830021.7 785647.4 581631.6 1036293.1 1539385.5 2302338.4 1187579.7 2187015.4 1652753.9 1660558.7 1941472.2 1631804.3 1739768.3 1420805.4 1448784.5 1732440.3 1714501.1 1733589.9 2182405.5 1146629.2 822813.6 1146540.2 1004002.2 1037944 877125.8 750547.2 386364.9 0 0 0 1002504.3 1823539.8 895065.5 1054970.3 2013559 1209806.3 469466.6 968762.9 905934.3 1096067.4 1191678.4 1709795.4 1609876.1 1372837.2 1947125.9 1092291.6 1230669 1668311.3 1148289.2 783787.6 0 0 1547087.8 887549.6 870327.3 855357.2 1234667.1 1155722.5 1509535.4 1089088 1605416.6 1066321.8 1900772.1 1534013.6 1777059 2536319.1 2236419.5 1562814.4 1247134.3 2797635.6 1573599.3 942664.5 1107048.5 871181.2 0 0 0 841292 0 2238888.1 1490737.4 1156699.6 803369.5 531104.8 2523012 857246.2 1336346.4 1004081.4 718100.3 1286815.6 1298596.5 1147786.5 1695411.4 1321453.7 1508661.4 1732644.8 1644326.4 1318024.4 2112644.2 530777.1 1546369.5 1347219.1 1010892.4 1379902.3 1326686.1 1388375.7 2210396.1 1382944.7 1980650.1 1165410.8 2226912.5 1741685.4 1969859.7 0 2346203.5 1224615.5 1635834.7 1282839.1 1045816.8 1779321.1 1729929.7 1577395 0 0 0 1025230 1364373.3 1748037.8 959696.5 2223046.5 1495144.8 2281188.7 2428676.3 1486515.7 1888663.1 1674072.8 1527579.6 2006209 2366231 2012969.2 3129206.4 1839805.6 1800949.1 1600934.7 1014787.6 2171529.9 1475864.3 1717296.4 1610473.9 1473616.6 1117529.9 995559.5 1524374.4 1031418.6 895172.9 1280149.6 1169054.7 1055568.1 1378061.8 1549498.8 1004582.5 2199952.1 993244.7 1411071.4 635344.2 1923057.1 1189815.8 1498979.2 1105203.7 1369006.2 1870275.1 1241258 959039.4 1144086.2 473549.1 0 1012333.1 508684.7 1339568 1223886 1388427.2 1552160.7 1751526.7 1289672.2 1039421.1 1576403.7 1442536.7 1247931.3 1325708 1006089.9 979892.6 1353866.4 1073887 1350554.5 1569087.7 1049111.3 1726743.1 1511208.1 0 0 1564485.1 904392.4 1613596 2319260.1 1773252.9 1362499.4 1462915.4 1163229 1522727.9 2033017.8 669282.8 2135994.8 1141162.3 1246936.1 1850920.9 2274290.2 1669617.3 3334501.4 1419232.3 542148.6 1166974.6 438821 2059171.9 233.8717_111.7 - - - - - 233.8717 111.7 4 233.8718_212.9 656366.9 742903.9 691030.8 713652.1 3496643.9 9961278.3 4683030.5 3363366 4223098.1 4226861 3433957.8 5594957.2 8292144.5 7015645 4570396.3 11221676.6 3936746.7 6949723.1 7043337.4 4055739.2 8179148.7 5263390.5 5733326.1 8474859.2 6966027.9 801341.2 849452.4 5745443.1 3258428.8 7398558.5 4138262.4 5294059.3 11642888.6 3646688.8 6004371.1 9977981.4 7911882.9 1909372.4 7239442.1 6344808.8 2430692.6 6705424 6409951.3 2437846.7 1386521.8 2218258.8 1521300.5 3114250.7 1937336.3 774022.4 350030.4 0 0 0 2227863.2 6820772.4 3041429.3 2541865.2 7572202.2 1870271.5 5397605.7 6526653.4 4748299.8 1788539.5 5291408.1 2983847 6064683.9 2091636.7 5510886.5 2823429.2 6593014.4 3586575 2395170.7 1882448.4 0 0 1932501.6 2128056 3250813.8 3020439.7 4086189.3 2688283.8 4152065.9 3712384.1 6860944.4 2107717.8 3985807.4 2640919.7 3915054.9 8381061.8 7118024.4 11353929.1 2749895.7 12551348.6 6125797.3 4346580.2 4280017.7 0 0 0 0 0 0 6516238.6 4377393.1 1902379.1 2677864 1461804.7 8557922.3 4285011.1 4434645.1 2332554.9 1846339.3 2962002.6 5594967.1 2762779.1 7430237.1 8627384.9 3108847.7 4544130.3 6569453 5862542.6 4389481.3 421953.6 2780712.5 2132087.3 3433058.2 3612795 8581499.3 2635158.4 2948863.5 9134655.3 2071000.2 5106308.8 7370690.9 14772648.2 9064879.8 0 4027900.1 4539996.8 3478011.4 3262937.4 2760143.4 2986509.2 3215656.8 6752699.3 0 0 0 4568530.8 3383944.6 4627290.9 6862665.2 10554980.6 6031541.6 12779812.9 9408540.6 7535159.3 7893268.1 4268325.8 6865635.1 5438269.2 8431489.2 5149435.6 17070261.9 4997154.8 3800352 4350492.6 5410556.2 3529222.6 4595999.8 5238477.3 4641607.5 1940579.3 3975154.5 6611114.3 4760437.1 2206146.1 5246386 3509679 3825601.1 2886041.9 2074391.9 1731583.4 2560396.2 2383753.5 2390138.8 2304269.3 2123341.4 3739177.5 2480188.1 1971673.2 2157276 1876381.2 5010604.1 3803462.1 1639741.8 2599083.9 1705225.6 0 493867.2 2218307.9 2089813.1 12420381.1 3377619.9 3078312.6 9364730.8 4316503.9 3189452.9 4608988.5 2609822.8 6907370.6 6406863 3473529.1 2999637.4 5575626.1 3030760.3 4190921.4 3713036.5 2827058.4 5577069.8 2825104.5 0 0 3604480.6 3743532.4 9414266.5 2390613.6 4067753.4 4182391.3 4030140.4 4101488.1 1954081.3 3503661.7 3469597.4 3691239 2484366.2 3707623.1 13388082 5576936.2 5054956.9 10905567.6 3471714.8 1746694 1115600 1226773.2 6480976.9 233.8718_212.9 - - - - - 233.8718 212.9 4 233.9484_221.7 0 0 0 0 0 0 1066106.2 1245657 1093786.5 859493.9 0 1131270.4 851331.9 721771.8 1047952.8 835279.1 1445686.5 1519955.6 1155350.9 1417085.6 1178206.5 1916027.6 770093.5 1604943.4 741171.8 0 0 1252422.8 1630076.1 1715368.9 1959028.1 1694769.6 1650771.7 1597903 1353058.8 1776741.4 2072241.2 1138257.5 2199714.5 1345860.1 1711029.7 2537328.9 1195042.1 1172405.8 1697797.1 1928506.3 1829195.9 1711848.5 1337516.7 0 0 0 0 0 1222910.6 1501639 558782.6 1045171.9 1220334.6 758974 1291037.7 1888355 1126728.1 1787903.8 942093.2 1734017.9 1114585 1278698.9 1094331.4 695605.1 2282394 1065139.5 1198642.8 1121471 0 0 1569218.9 1193241.7 1422844.5 931684.5 1753570.3 1209060.2 965526.5 1698266 1284946.1 1680654 1915775.2 1464505.1 1937777.7 2207597.2 1434309.2 2010987 2234087.6 1764798.6 1565817.6 1618767.5 1510395.7 0 0 0 0 0 0 1171071.7 1790710.4 1551852 1223072.9 1412703.1 1462362.2 993473.8 1260942.7 941602.1 1356134.3 1454832.6 1497128 1466119.4 1827000.1 2145608.1 1571586.2 1771813.7 1993831.9 1603935.4 1517672.1 496943.2 1495811.1 1164362.3 154676.2 1232687.2 1328090.9 1362907.8 2034934.7 2135819.8 1666587.6 1771128.9 2200608.3 2759714.1 1784313.3 0 1638567.6 1296490.6 1487887.8 2032114.1 1441238.3 1473164.1 1939086.8 974706.7 0 0 0 1011506.5 830939.7 1832687.9 1863687.6 2664448.5 2001918.6 2586776.9 1936370.1 2063200.5 1554992.1 1731613.6 1852745.1 2046993.5 1423334.6 2088412.1 2491425.6 1865765 1836443.8 1590791 2078032.2 1725389.6 1715218.3 1430106.2 1689556.7 0 1687105.6 1548364.8 1484328.9 728977.1 1451277.9 1482696.8 947823.1 1420188.8 2032860.4 1253152.3 1421529 1643355.3 1526822.3 1183893.7 1210811.7 1379077.9 1119795 1403557.9 1358838.5 1440572.5 2087064.2 1371019.9 585887.9 0 0 0 0 0 1454258.6 1204050.1 1026911.1 1622158.4 1932049 1719258.9 1546241.2 1075397.1 830703.2 1610047.2 554771.8 1532853.1 1573173.9 1449553.6 1587064.8 1967095.1 1803171.6 1648854.6 1731084.4 1010361 0 0 1613893.5 1992077.6 2246405.3 1947103.3 1901824.4 1896030 1593559.6 2026196.4 1945860.3 1738209.5 0 1264048.7 1398840.8 1517257 2407096 1576990.6 2184615.9 1544901.5 1765501.1 743064.9 803347.7 551537 1671104.7 233.9484_221.7 - - - - - 233.9484 221.7 4 233.9877_71.7 404745.3 365064.1 1778248.5 2004956.8 2930091.6 970986.8 876525.3 732916.2 801600.6 698064.4 902658.6 430186.3 1048418.4 760020.8 438868.3 582080.7 1114444.5 1277763.6 881941.2 813961 597380.8 951486.6 794359.1 629742.6 1143038.1 1354854.5 303195.7 497197 918461.2 736846.8 1052427.4 917828.2 546382.1 1149530.7 1200412.7 480222.8 707327.5 1428832.6 1749150 1047337.6 635513.3 457659.4 636921.6 821363 668193 920832.2 410087.8 803908.1 1906278.4 437997.8 38801 0 1859590.4 2840771.5 1075885 666033.6 1592907.9 1759502.8 676174.8 611868.4 869398.1 0 557658.1 802970.4 669256.4 1316628.1 947994.1 998833.8 770074 603726 0 444415.2 816682.4 601766 898571.1 1690868.3 480101.1 699716.1 608506.7 1391994.4 542243.2 1345707.7 610927.9 1171511.8 683217.5 1038526.2 738511.7 992602 822747.6 431460 644703.8 572975.9 506103 424788.3 1259243 666812.3 470496.4 353466.9 300101.8 2352057.4 0 1512445.3 0 1061457.5 827241.6 753752.3 920169.4 788072.6 756478.2 1095270.2 1095092.7 887674.1 1052925.4 531245.2 1679588.7 866327.4 768514.1 496552.2 765478.7 714935.8 505661.2 572239.1 886945.2 364446 614928.2 488490.9 811765.9 928519.6 458408 813779 826322.7 633998 1076179.2 1024909.9 789083.3 1042572.8 855164 3578595.8 811014.7 722249.8 955809.8 841645 485512 818688.2 1027148.8 506270.2 567072.7 2331308 1483753.5 0 317697 239334.5 1152247.2 650007.6 720890.5 1094550.4 156512.5 1176484.4 1020745.6 991475.8 1547926.7 700762.2 736940.2 930282.5 1164480.7 2038182.4 287356.4 470465.3 696863.7 350613.2 676352.3 1021826.3 1443470.2 225305.5 250006.4 1194346.5 744535.7 1196160.2 1800739.3 445839.2 686170.1 1427502.3 545986.7 1680992.2 557256.9 2035655.9 752147.2 748325.8 1422725.1 1123248.4 727001.9 1579434.9 1368604.2 675451.8 805765.4 510156.3 510401.8 394446.7 760009.6 1745460.7 1661719 405664.7 1006161 960295.7 726248.1 947021.3 683754.6 1013553.8 1168445.1 662162.5 674687.1 911723.1 1540355.9 763171.6 756415.2 299273.8 872896.7 911845.6 735429.6 777208.8 1219689.3 769844.4 286958.2 1424961.6 829349.1 1173695.6 686784.9 602785.5 620158.3 598748.4 921614.9 485607.1 821941.5 564482.9 660601.5 323583.9 1597883 854959.6 615069 1019807.9 1237010.1 738665.9 874633.7 469807.7 500519.5 3545192.5 892671.4 233.9877_71.7 C05720;C06650 Reduced 26-Dichlorophenolindophenol;26-Dichloro-4-(4-hydroxyphenyl)amino-phenol;23-Dihydroxy 111-Trichloro-22-bis(4-chlorophenyl)ethane;23-Dihydroxy DDT M+H-2H2O;M+2ACN+2H Multiple InChIKey=WWAABJGNHFGXSJ-UHFFFAOYSA-N;NA 233.9877 71.7 4;4 234.0244_53.7 3367534.7 2228706.1 3686995.4 0 1128925.7 3404770.6 732339.6 1784990.3 2892735.1 3731328.3 4910557.3 1558261.7 995337 1915064.7 1289885.7 1624819.8 1116487.9 2483213.5 4806351.9 12265634.8 6416767.1 3065551.5 855024.1 1478221.1 1810883.9 3999653.4 1760013.4 712424.5 2758360.6 1948175.2 3302810.3 1621258.5 2414249.6 3141607 2014803.9 2496112 796399.2 1077188.8 1045020.5 2199200.1 0 1230800.7 1302848.4 1132874.5 1273002 1120342.2 838286.9 985577.6 0 0 2748045.5 0 0 0 1374124.8 2454264.1 479273.8 2036203.7 1632768.4 10485508.9 1128800.2 2220658.2 3245241.2 2265383.4 3271808 1574054.9 5127172.8 1268932.1 4811471.3 366684.9 2578493.1 3344467.3 2860736.6 5477334.9 2321640.7 0 0 1325176.8 1114331 2146167.7 0 398135.3 1036149.2 452777.5 1935699.2 2128281.5 3563464 383485.7 916726.8 774942.4 1446752.8 1710168.3 5987669 3294118.5 703390.9 2382327.7 2020438.1 0 0 0 0 0 0 813173.1 644046.7 0 4481865 4538438 2344301.7 2833859.7 3784212.9 334343.6 7076715.9 1464653.2 2615932.1 475734.2 1854219.2 347997.9 479998.2 263355.6 1294785.1 5628394.5 615760.9 4864512.7 1248101.5 1533311.5 4794673 460025.4 304419.3 1253599 770852.7 6328701.4 1760163 3920481 1474411 5380099.5 1923897.7 0 3700563.5 6091310.4 1816755.7 1190318.7 1529738.7 2388386.2 3331340.4 2042337.8 0 0 0 447528.6 4823584 0 1191925.5 2466586.5 910501.6 3359558.4 0 1140163.9 4214267 1449353.8 857418.2 1052620.7 2787175.5 2887169.6 6432401.3 1971094 916052.9 1979483.5 3670767.6 1110000.2 680510.5 2684245.3 8999064.1 0 0 1308733.9 2530807.6 9311754.7 1524721.3 2764715.2 1800919.5 597486.6 0 1968462.6 2067810.4 1178542.7 2132509.8 3616253.6 1338509 888691.4 1778891.2 1395397.8 968934.3 3249021.5 4758149.2 2299050.5 0 0 0 0 0 0 1323311.6 1874136.4 244598.1 2498103.7 3179734.3 3288058.3 38668.6 5196261 0 399715.2 350552.5 5486414.5 4698518.4 631896.9 168458.7 3327781.1 943491.8 3640971.8 243478.1 4891568.3 0 0 0 6194762 3464095.9 658396.8 1013326.7 0 4747851.8 0 317858 3580733.2 0 100669.4 4740818.2 740427.2 5136213.7 2134761.5 0 2778057.6 0 0 0 0 2289332.7 234.0244_53.7 C02305 Phosphocreatine;N-Phosphocreatine;Creatine phosphate M+Na Unique InChIKey=DRBBFCLWYRJSJZ-UHFFFAOYSA-N 234.0244 53.7 4 234.0824_74.3 3045862.6 53567.5 1577777.1 0 30259.9 0 0 3378817.9 601482.1 65911.5 132815.5 1172156.7 0 109482.3 192476.7 574374.4 257037.3 771152.6 810679.1 0 182607.4 810841 0 0 0 2130386.9 605812.5 233960.2 0 107248.9 0 190277.1 0 0 239518.6 0 3153097.6 0 386699.4 177104.4 138510.2 562743.4 80366.1 0 200353.6 2374111.2 0 588668.1 1664421.9 0 1120429.3 15034.2 5109156.3 0 69952.7 902987.2 43142 135586.4 286109 163761.1 0 2155583.7 650499.3 84937.1 211720.4 251465.9 597568.8 316952.5 211141.4 0 2541119.4 196199.5 611246.6 160576 1618441.5 181257.1 516394.1 160030.5 237943.2 466779.9 102571.7 748099.9 591937.9 238577.8 610941.8 525108.6 65567.3 139915 1031645.3 0 95734.1 0 1108104.2 0 352884.1 369465 1275764.8 0 241474 503720.1 93942.2 227847.5 0 707857.4 190532.3 143202.6 3130197 456417.9 0 626818.8 338813.3 392956.5 366397.3 183226.5 2536220.8 177709.6 0 0 183852.4 0 0 2310611.9 162372.4 0 110537.4 1228918.9 4149480.6 14343.6 0 26356 205465 405558.8 1396530 16910.2 51714.9 84827.8 47937 0 2211371 0 41685.3 106071.9 0 232822.6 43486.4 298177.4 124575.5 2251704.1 578214.6 524704.3 7587166.9 761493.6 419856.1 465083.7 373332.1 780481.8 484687.4 384396.7 343468.5 361915.3 332291.9 388325.1 330000.3 326119.4 361499.4 460478.4 285842.6 457660.1 405261.9 0 336366 471001.3 358670.5 370122.6 0 532420.9 374461.2 370593.9 563756.8 357609.5 462963.5 403743.6 451348.2 625955.4 0 410101.6 429218.3 319394.5 443115.7 379455.1 364330.2 421458.8 362115.1 395257.7 409435.1 311027.4 417721.9 328735.8 576266.2 1964569.6 1991059.1 0 438772.4 245690.1 235930 543388 0 120078.3 0 818055.9 3929846.1 0 689375.3 313622.5 366730.1 53029.5 0 1054426.4 0 257383.5 15742.7 28527.2 435125 384481.8 268285.9 1888615.6 440675.8 689775.9 718601.8 50168.2 813889.8 39658.2 831586.2 526626.1 799322.5 0 312887.6 1434406.6 0 0 0 103269 2074478.6 610195.6 0 2162345.5 0 234.0824_74.3 C19347 Bis(1-aziridinyl)morpholinophosphine sulfide M+H Unique NA 234.0824 74.3 3 234.1202_72.5 0 0 1432256.2 1438000.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1581391.7 1646437.8 0 0 7677406.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1403203.6 1425877.9 1094076.2 2909214.4 3675365.5 4292210.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2837626.1 3548118.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 551436 413760.6 2485354.4 741505.8 1276131.9 1386801.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1208174.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4522041.7 4207752.6 1118301.3 1200202.7 3188544.6 401838.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3126413 295674.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2286473.4 994795.9 2855184.2 4175260.6 1226706.8 1177283.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2168302.1 3066650.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 904176 676634.5 1872770.2 0 234.1202_72.5 C04337 N(omega)-Nitro-L-arginine methyl ester;N(G)-Nitro-L-arginine methyl ester M+H Unique NA 234.1202 72.5 3 234.1337_198.3 7815595.2 10877095.1 6472797.3 13290079.8 12735192.2 13159722.3 14811965.4 5264058 14448453.6 7500135.1 7202150.4 4918912.1 14760667.8 18519562.6 4269297.1 4386296.9 17445141.6 1175234.6 6588031.1 3585877.5 7540655.6 2779725.3 2553387.4 4049879.5 8830502.1 10391382.5 5916358.8 3221053.2 9117311.9 14577928.6 2057765.7 19313728.1 1920846.3 11827389.7 24000255.4 7932324.9 1338807.5 3410983.3 8744986.2 9526659.3 8156316.2 17155009.2 16315180 14170659.1 3652916.8 1764713.7 7290181 6653638.1 7217130.9 6722288.9 6317366.8 5144771.7 3594473.4 5540684 1110661 2526861.4 4295192.2 5034980.4 30164358.2 1937923.3 8327562 17570032.4 15114718 7326147 14727496 3905840.3 15696355 11094304.2 5687855.8 9611928.3 3549607.5 10551032.6 7086113.3 5323300.6 5167709 7270868.5 7852317.5 13306035.4 6366399.6 6688561 5420105.8 7195709.9 4274124.2 6665644 13354944.1 2912471.6 8384884 5178970.5 5149530.2 9264663.7 16315680.3 8063356.1 6422802.2 22150943.5 4657263 7909699.2 10886875.8 13908895.4 6185910.8 7862661 4424340.8 10737496.2 17462209.1 7133032.7 11706266 6888278.1 4300448.2 847292.3 4958414.2 10267602.2 9984264.1 11740514.8 1962713.5 12222799.8 5651071.8 8058229.8 2280030.9 0 4698011.9 10957374.2 17639276.5 11675551.7 15325249.9 10112714 1366974.8 5099611.4 9712197.5 2369356.8 13841239.1 11447478.4 9344896.6 6663541.4 10502078.4 3424943.5 11350164.6 12866397 10060046.6 2312047.6 6504936.2 18839030.3 4487167.7 7196215 2570438.9 10558368.6 6205220.2 1896821.6 3215683.3 4848124.2 4561256.8 3097531.7 6981405.4 2069555 22199363.8 3549163.5 15300230.6 9185852.2 10168676.2 15038202.4 11867201.7 7393123 21846789.4 8912881.8 4613869.5 7981664 14750248.4 11474115.3 3469017.5 4504448.7 3474011 10262987.8 9061499.8 8378674 1585555.9 6442962.2 4285834.1 10649669.1 9495637.1 3889544.4 4490865.1 11692274 2781790.2 7525731.6 5662289.2 3330400.7 6247592.2 8778762.7 5706981.9 6417856.5 7456706.6 1681129.8 13151801.9 11852565.6 2806379.6 10595993.6 8615780.5 1447871.7 950438.4 5161894.9 6954306.6 4499109.4 2536034.5 7076547.7 6646455.2 29632417.9 3953413.4 4262817.2 8180747.3 7692724.2 10717746.9 9137946.7 6837547.3 12963230.4 4567176.2 2750148.6 4208339.4 10230502 6313985.5 10600225.1 6407721.2 5476439.3 8553819.4 9200915.5 2725195.6 7885220.8 8281311.7 6835697.5 8884041.6 6043626.9 5100989.6 6291559.3 8685904.5 9715879.5 4973441.1 7635858.3 2742642.4 5385004.9 5108270.3 6374925.5 6936432.9 14063483.6 6037726.2 18225619.6 4343223.6 7087311.8 9578472.2 8547921.8 10952473.3 234.1337_198.3 C11135;C11136;C11913;C19498 Androsterone glucuronide;Androsterone 3-glucuronide;Etiocholan-3alpha-ol-17-one 3-glucuronide;D-Mycinose;6-Deoxy-23-di-O-methyl-D-allo-hexose;Phenicarbazide M+2H;M+2H;M+ACN+H;M+2ACN+H Multiple InChIKey=VFUIRAVTUVCQTF-BSOWLZGZSA-N;InChIKey=VFUIRAVTUVCQTF-SDHZCXLISA-N;NA;NA 234.1337 198.3 4;4;4;4 234.1337_289.1 20691108.3 18263062.1 16798706.7 18028749.6 13020834.7 7227929.2 10628934.8 15302836.2 14058906.4 16783289.4 16451628.7 15777603 11936843.5 16081967.7 13933750.4 14871377 14713004.9 9665165.2 16336550.3 9591235.5 17404603.3 15117495.1 14132033.3 16242762.6 13675824 14925600.6 14260823.7 6776794.8 15255453.3 9362346.9 11286897.7 13132450.8 14157948.6 15083237.8 9654135.5 10211874.2 9683711.9 6143610.8 15065597.2 14380795.7 16131885.9 5206171.1 13551542.5 5941663.8 10743086.8 16373071.6 11110644.8 14522502.3 9982824.9 9927975.6 10907769.1 19810710.5 18033384.2 22892312.7 11771735.3 13846247.5 10494031.5 14591933.1 12109341.9 10282940.8 14798896.5 14165247.2 9618936.5 15358224.5 15122864.7 14981544.8 14602428.1 13961152 5496057.8 17314864.2 14893621.3 15901509 15445866.8 5136334.2 15089356.4 15426812.7 17205011.9 15870052.8 13848881.6 9909677.3 10237425.7 9567838.3 12495155.7 12831283.6 12292837.9 11705576.4 12408083.4 11554170 6700314 11080813.9 9103732.1 6068857.1 13589496.1 7308513.9 9648917.2 15090056.8 13435276.6 11638097.6 11394306.5 13229414.4 18045913.6 16099296.8 14120517.7 13370195.7 15965607.4 19336471.9 14615206.8 19951322.2 13721375.7 15311719.4 9539982.2 15149259.1 14140652.1 15800264 13187485.7 14370891.7 13388035.9 13542123 13770587.9 14230874.7 8077487.5 12957777.9 10277401.9 10929724.4 9220524.7 13884649.4 4273183 13179803.9 11223661.9 12970561.2 10593384.6 7659080.4 10986102.4 8458755.2 7881152.6 8248169.7 9329761.4 4480859.9 9053148.9 10514814.2 6982562.7 11160264.2 8820771.9 8225028.8 10969734.7 9391020.1 7481387.3 9303817.2 8291408 15360418.6 11704182.5 1618356.9 11683090.1 9512197.4 10783330.5 11859650.2 11193447.5 9824497.2 11118754.1 11992572.8 13583347.9 11665682.7 12453019.7 3474999.9 12300527.6 14441072.4 13316110.6 15674330.4 9125084.7 12264851.9 16912004.8 7731709.5 12152253 12253860 12667271.1 14974352.6 8248925.1 9312852.7 14044741.6 13081082.6 10914864.7 9521761.7 10952141.6 12962706.7 8934397.3 11506471.9 12865988.6 9819674.7 16580072.9 11975122.5 7293123.8 15876743.6 11115230.1 12608163.4 11157186.9 10333239.4 9136856.6 12063236.4 9847614.7 13996906.5 11163864.3 10527016.9 12284995.6 8029361.9 14588042.7 15125184.7 10223470 13275943.8 10852511.9 10228093.4 17671032.4 3450024.2 9612099.4 9408504 14689753.2 12009342.9 14227565.8 12436447.8 9432963.3 11386756.2 11619127.9 14031779.8 8731239.6 11614513.2 7486135.2 14623162.8 12327549.6 14293365.6 11191524.4 15952200.4 6564981.6 11672291.8 15549977.1 7153323.3 7662719.1 12544111.6 7384516.4 13543859.5 6667975 12310783.2 14882453.2 8493546.1 7495613.4 10891823.1 8411215 15338428.9 7497469.4 234.1337_289.1 C11135;C11136;C11913;C19498 Androsterone glucuronide;Androsterone 3-glucuronide;Etiocholan-3alpha-ol-17-one 3-glucuronide;D-Mycinose;6-Deoxy-23-di-O-methyl-D-allo-hexose;Phenicarbazide M+2H;M+2H;M+ACN+H;M+2ACN+H Multiple InChIKey=VFUIRAVTUVCQTF-BSOWLZGZSA-N;InChIKey=VFUIRAVTUVCQTF-SDHZCXLISA-N;NA;NA 234.1337 289.1 4;4;4;4 234.1449_83.2 0 1824319.2 1937887.1 1277273.5 0 0 0 0 0 0 0 0 0 0 0 0 1873625.1 0 0 0 0 0 0 0 0 1218232.7 1394573.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 967119.3 705453.2 2422868.6 2082834.6 3327842.7 2970973.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2128744.1 2356435.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1179026 1180988 1676774.6 1702323.6 1271056.1 1286836.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1368124 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2068953.1 2403785.1 3484664.8 1716139.2 2345781.2 545600.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2526458.6 618323.4 0 1190090.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1469063.2 1011446.6 1723418.6 1347191.3 1334216.9 1144211.6 0 0 0 0 0 0 0 0 0 0 0 0 3039276.7 0 0 0 0 0 0 0 2094777 1824391.9 0 0 0 0 2809209.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1061158.1 655944.3 836719.3 0 234.1449_83.2 C05026;C10592;C11330;C15700;C18781 N3-Metyladenine;Elaeokanine C;N-Acetyl-leu-leu-tyr;NAc-LLY;gamma-Glutamyl-gamma-aminobutyraldehyde;Diafenthiuron M+2ACN+H;M+Na;M+H+NH4;M+NH4;M+2ACN+2H Multiple NA;NA;NA;NA;NA 234.1449 83.2 4;4;4;4;4 234.8048_58.9 0 962578 1117803.1 1016707.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1478801.4 1495714.5 2745911.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 984922.5 1364017.2 505686.1 711267 781538.3 527730.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 888457.6 953244.9 0 0 0 0 0 0 0 0 0 0 0 0 5494906.7 569120.7 0 0 310969.9 0 0 0 3237866.3 912219.4 798796.7 713178.3 0 875916 1093364.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1139116.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1429638.4 682171.4 0 0 884869.2 875939.7 0 0 0 0 576334.8 0 0 332746.5 0 0 447912.4 0 0 0 0 0 0 0 0 0 0 1279549.9 908239.2 0 0 0 0 0 0 0 0 0 6686326.7 0 0 457201.6 0 0 0 0 0 0 2571903.5 0 1089295.4 0 656494.6 1342047.1 922110.4 803554.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1009670.6 679163.9 0 0 0 0 0 0 0 482089.9 0 0 0 0 0 0 0 5992902.9 0 0 0 799781.8 898199.7 0 0 234.8048_58.9 - - - - - 234.8048 58.9 4 234.8939_58.9 5767723.8 16562335 12392224.6 11672040.9 4897729.3 5247392.8 5508640.1 6473463.3 5056625.1 5240992 5610682.3 4546000.3 4734421.6 4725984.5 5671791.2 4796876.6 4790785.6 6108379.1 5180545.4 5665920.6 5613849.1 5276304.3 5836066.7 5204211.5 7160307.8 13444375.9 12969670.8 9357272.2 7213562 5011972 5017273.9 4490721.2 6317480.4 4454717.4 7635077.2 4393275.7 4695738.6 5323792 7832828.3 4583317.9 3199922 5497807.1 6390962.2 4543353.4 3552903 6246683.2 5054717.9 6441043 13533536.1 13055309.1 15449667.1 13117017.1 13671247.3 11034636.8 5157105 4250524.8 4606444 6057013.6 3699625 3804487.2 6090617 4160544.1 5279648.6 2768161.4 5509062.6 5314673.9 4409105.8 5799718.9 6146299 7093781.3 4236002.1 8163953.1 5702731.7 4885877.8 13875043.5 13893377.6 4750405.1 5762754.8 5710587.2 6227475.2 6259772.3 3264794.9 8398846.6 4882942.9 4670143.8 5384195.1 4982332.8 4086629 5020864.1 7028277.3 5195262 7823519.1 8206413.7 3559363.2 6306597.1 7272060.7 6730502.1 12322877.6 12430830.9 15404146.9 12276060.5 12067332.2 11659312.4 6102462 4565760.5 4756449.6 6694055.5 6680009.3 5004204.4 6056934.8 5230894.3 4698359.5 5619947.8 5742027.8 5342318.6 5657925.7 4626423.1 5440776.7 4906878.4 5249261.5 3578371.6 6768000.4 6519273.9 14365039 5064148.3 4232640.7 11443472.1 5135436.6 5083976.9 5043737.9 5403631.7 6702000 6380158.7 5754609.7 5671416.3 5844974.7 4068737 9501354.4 5863463.1 4652364.5 6239980.4 3029301.5 6687425.2 4963878 8580086.2 5841118.5 16141591.4 15369509.9 14442428 12967279.5 15504866.5 8662184.2 6005824.3 5033820.9 5943025.4 4869113 5449237 5914374.2 7202910.9 6126310.3 5219018.9 5193015.1 6537614 5361273.5 4325242.7 7028275.8 5975327.3 7363532.1 6005669.5 4090696.9 5138432 6116559.1 6582170.9 16365709.8 10412346.3 4913312.6 4056151.8 5924300.8 6461141.4 6824439.4 5196553.5 5801562.4 6152501.6 9480995.1 4648575.4 5956755.1 6002061.7 5981510.3 4445993.2 5304994.6 5379015 5776543 5355475.6 7200782.5 6979338.8 6725307.6 16402774.4 16951866.1 10790866 13524985.9 12729938.6 12005468.3 5076671 3967794.2 6235103.4 5046339.7 4718811.5 5323959.7 7182544.7 5407964.7 5929758.5 5187814 6872757 6219059.8 5769663.2 4133481.8 5173627.9 3593882.8 8995012.8 6690932.6 5944888 5471287.8 15235907.8 14192312.9 5489029.6 4877277 5380149.5 5683295.5 3571150.8 5132260.8 4569803.2 11678093 5093945.5 6322459.8 0 5442025.4 6881140.4 4879827.7 6122496.2 5009088.8 5809334.3 4906804.5 6747518.6 13437238.4 13443984.5 13045967.6 5792996.5 234.8939_58.9 - - - - - 234.8939 58.9 4 234.9277_16.8 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 176699.8 130729.2 0 0 119927.3 0 0 0 125188.7 0 0 0 313506.7 0 0 394817.4 177035.3 312474.5 41399.9 105892.2 0 94517 0 0 0 90428.5 0 0 34254.7 0 224969.6 0 0 0 0 276945.9 207537.9 251816.7 326647.2 249912.9 120862.6 387092 0 138459.2 83439.9 0 264924.3 0 220169.4 0 0 0 172092 307464 0 183924.1 39076.1 356527.9 0 0 267724.6 0 319268 182004.4 0 199726 254124 0 29698 235133.9 0 320049.9 228520.4 207087 187738.2 0 149429.6 223741.1 0 303154.8 309784 90463.8 386725.5 47724.4 0 184611.3 0 0 181916.6 0 172686.5 0 312700.6 0 137368.5 0 0 117860.4 289796.1 0 193277.1 258504.3 115091.3 0 0 277808.3 128617.4 256038.9 262751.3 393981.3 0 0 0 0 0 154935.2 162121.5 221834.8 176084.4 178462.8 183797.5 192531.8 0 148831.1 0 1560405.9 175491.9 0 0 141170.5 209170.6 199858.3 0 171264.4 0 0 0 0 0 199849.9 148910.2 167291.1 0 134435.1 121299.5 0 0 138449.4 153651.6 182092.9 0 152315.7 0 0 126547.1 189132.7 181144.4 0 199605.6 0 0 383350.8 0 0 338249.4 0 87246.4 278828.1 0 254599.7 0 0 57615 302447.8 337120.8 0 186216.4 0 0 214258.1 0 50548.1 116211.7 108418.1 0 0 286684.8 0 0 0 164858 0 118595.7 0 0 290383.1 110771 0 0 201183.5 226671 31047.5 193786.9 0 0 0 0 145990.8 234.9277_16.8 - - - - - 234.9277 16.8 4 234.963_46.5 5273008 4806289.4 3825694.3 4052632.5 0 0 0 0 0 19098296.4 2660292.9 0 2422802.7 0 0 0 0 0 12230526.2 4458675.6 5972778.5 0 0 1726998.7 0 3983443.7 4208252 5683320.6 0 4194282.7 0 0 3402969 2304116.8 0 7458951.8 0 0 0 0 0 0 0 2369505.3 0 0 0 0 3692635.2 3526484.4 3164733.8 0 0 2379709.9 0 0 0 0 0 0 0 0 0 0 0 2351496.9 0 0 0 0 3097097.6 3575157.8 0 7950045.7 3115667.2 2641462.1 0 0 0 0 2705779 0 0 0 0 0 0 0 0 4305189.6 17411461.4 2304498.3 2358397.5 0 3762818.7 0 0 4254257.1 6034426.5 0 5505813.9 4634161.2 4027172.4 0 0 0 0 11864442 2100002.1 0 0 0 0 1930311.8 5723200 0 5233256.1 0 8272828.7 9987085.6 5931833.6 0 0 4867457.6 0 5595691.8 4079196.1 0 0 0 0 5177599.8 0 0 0 0 0 0 1900000.6 1375151 0 0 4077754.7 0 0 0 3802036 3088274.9 0 5450622.6 2362356.7 2786523.9 3111069.8 2610342.6 0 0 0 0 2217675.9 0 0 0 7629696.6 0 2288312.5 0 0 0 0 0 0 10910609.7 0 3211696.1 6611878.8 0 0 0 0 0 0 0 0 0 0 0 3612642.2 2119240 0 0 5715534.8 0 0 0 8787754.6 0 3002916.3 5144990.3 14506640.7 1107092.7 8039100.6 3929384.5 0 0 0 0 0 0 0 839967.3 10800574.3 2874213.6 0 0 0 0 0 0 0 0 9783315.1 0 5444676.8 3710590.9 0 0 0 0 0 0 0 6330539.2 0 0 0 0 1260222.8 0 2530806.4 0 0 0 0 4096394.4 4584532 2182530.8 0 234.963_46.5 C03575 2-Iodophenol methyl ether M+H Unique NA 234.963 46.5 3 234.9816_58.5 1114005.7 4990430.6 1992625.5 0 6978588.4 4709710.3 2464904.3 3229526.9 4973137.3 7198609.6 4562083.5 7957761.7 7523737.2 4389927.1 6817255 7156746.3 7211967.9 8077812.2 7045725.2 8382051.1 4738685.7 6401799.2 4743661.3 6681902.5 5994054.4 1991937.9 0 4452971.8 8256839.6 3445523.8 8913381.6 5891845.2 3396945.4 7781032.8 6609178.6 5148108.7 5872934.7 5916496.4 7742464.3 8232809.6 4445537.6 6900038.9 8148347.5 6672018.3 9458318.1 4835268.6 3960682.9 3406429.7 3929424.7 2698107.9 1990697.2 0 0 1538910.5 4003203.9 9045151.2 7321069.7 3155577.4 6343576.3 4860320 4734046.6 4836836.9 5013688.4 7075493.5 6629463.3 3570394.1 5587210.9 8364159 6309027.1 6636385.8 6999158.5 4136500.5 8039217.2 3677857.3 787981.1 0 4279597.7 6592451 6445007.9 3104407.9 4958369.7 6244810.5 4023735.5 7436961.1 3083412.3 3915356.5 7120529.6 10190297.2 7937701.8 8468550.2 4873666.3 6068921.4 5187521.5 4571978 5501354.1 7627760.6 4833267.9 1754945.6 5245812.4 0 0 2460223 3435237.6 3727463.4 6409233.6 4495337.4 5659601 4619453.6 4430162.9 8521318.2 5708125.6 5316540.7 8986602.3 6695614.7 4780270.3 3742068.4 7545865.8 5731114.4 3125606.8 6208904.4 7283644.7 6805192.9 7753016 3185503.9 6647667.8 3108154.6 6109170 4363922.8 3437957.1 7424588 8134741.4 4525506.8 4752137.4 6039077.6 2662724.7 5718580.8 5381721.2 0 10419428.2 2717218.1 9080740.3 7206654.9 7535797.7 8772829.9 3951746.5 4322554.7 3733701.8 1534522.2 0 2579089.7 2162464.7 0 7013713.2 2690554 6002382.8 3636154 4392226 8792106.5 5488973.6 4927966.6 4964145.4 3692004.4 6436151.7 4688983.8 4066537.2 9455845.6 3847743.3 5535923 4591382.2 4702923.4 5048062.2 4008444.1 4142211.8 4872149 0 4967425.8 10556448.9 5385202.8 8105209.9 6882814.5 2958576.2 6408771 7238659.5 4042538.2 3479581.5 5674321.2 6305206.8 4746206.8 8655140.9 7894132.2 6017106.3 3901340.7 5791267.5 4124357.4 6298552.8 11453958.2 2620445.4 0 0 4763539.7 0 0 5501190.3 7093916.7 6649059.6 4328267.2 4839501.3 5919158.4 4144589.9 2836805.4 3710558.3 7827831.8 4520437.5 5319252.7 3199461.4 6852264.9 6083688.9 7209012.8 8346108.9 6127103.2 7284321.4 7889723 3001799.5 1096838 4442430 5488556 3982612.9 8060834.5 6862178.9 9787254 10306435.7 5180144 6341840.2 5072853.6 0 8496240.2 5910152.7 9405501.5 3175928.9 4852174.6 5058707.6 7418832.9 3475860.7 2863153.2 0 4381208.4 1842485 234.9816_58.5 C05379 Oxalosuccinate;Oxalosuccinic acid M+2Na-H Unique InChIKey=UFSCUAXLTRFIDC-UHFFFAOYSA-N 234.9816 58.5 2 234.9855_62.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5060430.2 4613464 0 0 6060082.8 0 0 0 0 5364553.9 0 0 0 0 0 1320882.7 0 0 0 0 4987397.4 2526645.9 5828277.8 0 0 7531753.9 8466051.2 0 6575211.7 4844713 8279630.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8088349.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7264177.1 7800551.4 0 5456058.5 0 3960638.2 4830514.8 0 2883139.2 0 0 0 0 0 0 0 0 0 0 0 0 3520992.1 0 0 0 0 0 2929461.5 0 0 7339107.2 0 0 0 10139184.3 0 0 2890864.6 0 0 3311888 0 0 0 6335061.2 5262608.3 0 4219968.4 2999339.5 4165507.5 3408831.1 0 6333959.8 0 0 4483011 5194471.7 8469153.7 0 0 0 0 0 0 0 0 4056082.3 0 3334806.9 0 0 6105712 4370662.4 5814497.7 7748466.4 0 8097504.7 6887551.9 6654148.9 7119840.6 8710246.4 2262949 7080354.1 3008289.7 5830214.4 0 2247554.4 0 0 7133749.6 7863439.7 3804991.2 0 0 0 0 7328066.2 0 0 9522249.5 3087785.6 4359690.2 7475908.8 5416129.9 6272679.5 1265491.2 3571914.7 0 0 8092898.4 0 0 0 0 0 0 0 3402574.1 0 0 0 0 0 2422819.5 0 0 0 0 0 4493057.6 0 0 7035443.7 0 3804489.4 5645462.9 0 0 0 0 0 4746473.3 8085117.8 9009624.1 7683402.3 0 3940392.6 7931945.9 2329656.7 7400985.3 3565172.9 7941662.9 9197915.9 7364787.1 3408562.6 4252525.5 3988133.4 0 0 0 5921363.5 234.9855_62.1 - - - - - 234.9855 62.1 4 234.9995_31.8 918250.9 0 0 5545886.1 6259640.7 2731913.7 0 210209.9 0 0 1113475.4 3995417.9 2845035.4 0 1560343.8 0 1679436.2 0 2584158.7 4986236.3 0 0 0 0 4193992.3 0 4248944.2 3204228.6 0 0 0 2273517.6 0 0 0 0 0 2625914 1931047.6 0 0 2629383.4 0 2474004.6 0 0 0 0 0 0 31143.2 0 0 0 0 0 6512265.4 43168.6 0 0 0 0 0 0 0 0 0 3346421.2 0 849349.6 0 3173512.7 0 174812.4 0 0 1955737.5 0 0 137012.2 0 113508.9 146581.1 5607478.9 39044.7 4139047.2 0 0 140378.3 265507.1 0 0 0 76144.8 239476.8 0 572079.3 91954.6 0 0 0 32969.1 81172.3 0 3219388.2 72247.8 0 102558.8 110663.1 0 0 3755131 0 208149.1 0 0 0 0 105981.9 5966578.6 0 143520.8 4997634.2 0 3812464.4 0 106891.2 0 0 3149317.5 0 130808.2 124029.8 0 146111.3 128381 0 208959.4 0 315085.3 0 0 3845670.7 0 0 198244.9 0 0 0 1418443.8 5768696.6 0 0 0 577875.8 0 3213870.7 0 0 0 548455.7 0 376056.2 402144.9 585507.4 458067.8 0 0 563985.7 0 339721.4 873581.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 394873.7 0 0 382991.9 425020.5 335649.5 472735.5 399785.5 0 4309835.5 0 735084.9 0 2041166.7 0 419461.9 0 0 0 226084.9 0 0 0 224570.8 338576.9 0 0 3936258.1 0 354987.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228472 1518697.6 0 269413.1 0 0 466948.6 251365.6 0 6569517.9 0 318685.1 599634.7 234.9995_31.8 C14514 Chinomethionat;Quinomethionate;6-Methyl-23-quinoxalinedithiol cyclic SS-dithiocarbonate M+H Unique NA 234.9995 31.8 3 235.0122_299.4 5917691.6 4502361.7 7448114.1 7853580.9 4337235.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5158833.4 7906292.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3314042.3 7393239.9 12801143.6 15556499.8 16738191.4 3214833.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10190887.7 8397853.9 1517709.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2287324.5 5096569.9 12966894.8 13369167.5 10928594.6 10848178.2 3056066.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2309284.9 1517177.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9513457 14277163.2 19701585.6 15774136.2 14623760.7 2173637.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3624502.5 1269403.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3499299.3 3687095.7 6846486.9 10801365.3 10858725.7 11078001.7 2042284.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10865679.6 15070075.6 2560554.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1476393.6 1043073.3 1172327 0 235.0122_299.4 C08050;C08074 Sulfamethizole;Oxiconazole M+H-2H2O;M+ACN+2H Multiple InChIKey=VACCAVUAMIDAGB-UHFFFAOYSA-N;NA 235.0122 299.4 4;4 235.021_95.2 996834 2887832 1770507.8 1740971.7 504722.2 439203 555599.4 2608472.1 449398.5 71363.9 217742.7 0 16449.6 0 463730 0 0 0 534975.8 0 357726 0 391293 0 0 309030.7 53748.1 983780.8 575564.2 1325070.8 0 0 0 0 0 0 0 0 0 0 0 1324096.6 0 0 0 192479.5 0 0 0 0 750798.4 4210174.3 0 4585307.5 235686.7 0 0 317216.7 0 416812.3 714941.9 0 873428.3 0 598336.6 498633.1 253734.1 409957.5 178592.3 0 600142.3 998040.3 458236.5 528463.4 0 0 362132 520839.4 0 518870.7 0 678272.8 458429.9 0 200802.8 484965.8 407211.7 0 969026.7 568862.4 835438.3 1024291.4 737297.5 363245.5 0 346956.4 461774.3 0 0 0 3451658.6 1169843.2 988139.7 425006.3 499721 478698.4 525493 555215.7 0 591640.1 536227.1 562261.8 473125.6 679855.1 539059.9 1046203.8 0 352490.7 446009.8 0 405763.2 421971.7 467887 402014.5 422650.3 553295.3 1202355.7 0 0 620322.9 554997.2 510500.5 425567.1 581687.2 402200.7 761814.6 540175 0 443178.1 0 454659.1 1429674.6 456404.3 0 604119.6 969037.4 1558065.9 3949817.3 5556498.1 4605844.7 2497339.1 0 0 404875.7 0 761905.6 314351.5 307969.7 212635.1 1099242.4 597560.1 979179 121287.4 0 749708.7 975839 420840.6 172373.8 375717.7 568381 524502.3 1453240.2 591464.4 1251814.9 620827.9 256146.1 0 32762 105908.8 110517.8 446028 0 0 0 598204 318553 555419.2 453559.6 2045419.2 2051.1 759999 0 768467.1 1086954.6 824064.6 15356.3 741573.3 0 2001054.2 93939.7 0 0 0 0 0 1157558.6 1098643.9 607044.2 2144381.1 295221.1 440212 1506943.1 3353673.2 609440.9 518153.3 105101.7 461560.5 0 0 536550 1200696.4 1128884.5 0 1605480.5 455919.8 3737551.2 493645.3 329528.2 0 549999.7 0 2088852.3 0 0 0 138642.4 66541.3 1030371 380045 457489.9 430633.1 321695.3 940122.3 70170.8 59941.8 618944.6 1370438.7 235.021_95.2 C02231;C04366;C12624;C18338 3-Nitroacrylate;3-(2-Carboxyethenyl)-ciscis-muconate;2-Hydroxy-6-ketononatrienedioate;(2Z4E7E)-2-Hydroxy-6-oxonona-247-triene-19-dioate;5-Carboxyvanillic acid;5-Carboxyvanillate;4-Hydroxy-5-methoxy-13-benzenedicarboxylate;4-Hydroxy-5-methoxyisophthalate 2M+H;M+Na;M+Na;M+Na Multiple NA;NA;NA;NA 235.021 95.2 4;4;4;4 235.0565_90.6 2278842.2 939803.3 994022.2 923269.1 627733.8 570400.8 735159.4 1517715.7 775158.2 1232240.8 535937.6 1106955.3 0 669377.5 909193.1 1424352.2 649709.5 889147.1 0 1056976.3 1771421.9 818251.5 745686.5 0 1473337.3 805523.1 620128.1 0 0 0 0 1448393.9 0 0 1293850.5 0 0 859954.5 1303641.9 3201725.1 0 847391.7 542721.5 1413198.5 0 888792.9 1168821.5 1267103.2 1207410.6 874956.4 421852.1 0 0 0 699546.5 0 0 0 0 0 0 0 320260.8 0 0 0 946448 0 633883.6 1273873.8 0 1234242.8 0 818477.1 1774293.2 0 2545969.8 0 712455 0 0 0 0 805978.5 0 854734.2 1340839.1 0 0 1130024.8 0 0 0 830447.2 815856.5 1188549.4 0 822435.7 0 0 0 587452.1 1593457.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 529511.1 0 1832548.1 0 646900.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1166012.5 0 0 642050 1081458.6 654234.3 0 456180.9 0 0 0 0 0 0 0 0 278174.5 0 0 0 0 1830621 0 0 0 0 0 1987194 881721.7 0 0 0 0 0 0 0 0 0 1026356 0 0 0 0 0 0 0 0 0 0 0 1048497.2 1880067.4 0 736649 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 984036.5 0 0 0 0 0 1958778.7 0 0 0 1466063.9 2505057.9 0 0 0 0 0 0 0 0 621791.6 982951.9 776604.6 779874 0 235.0565_90.6 C20124 Benzobnaphtho21-dthiophene;12-Benzo-9-thiafluorene M+H Unique NA 235.0565 90.6 3 235.0924_104.1 130803663.4 132857474.9 124308340.1 127824504.2 126086264.9 125970093.6 128277715 124971420.5 128298103.4 127448657.3 164193501.4 125184445.1 124573440.5 124993772.7 127030846.4 0 126896983.6 125099090.3 145508626.9 130073484.4 128042110 128386438.9 126998628 134949373.5 127428053.9 126417045.2 130185533.1 130835179.5 136646512.8 180595241.8 126721200.4 129078426.9 143207409.3 126312290.9 126927436.3 132652337.5 139767826.5 125954278.7 124809060.2 124956209.6 125653354.2 125337104.9 124872443.5 126993314.3 127974116 129269871.9 127548714.5 126037735.8 126042056.5 125802304.3 338066409.3 1221207638 2202643941 1694619473 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 827141141.9 2151114795 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8150129.6 160464446.9 1416326023 2136358324 604686859.8 161208911.9 0 0 0 0 0 0 0 0 0 0 0 2507511.7 0 0 0 0 0 0 0 0 3938942.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1000995733 1866896338 2446025578 1547003221 1495503193 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3444650.8 0 0 0 0 2255493974 0 8041520.2 15840414.8 0 0 0 14981733.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178578628 283845321.3 330095128.5 1023328421 1083994729 419577377.4 31098668.9 25866479.3 30482524.6 29355337.1 28725466.2 30759909.1 29829977.4 66363021.7 30219575.5 29269579.2 33081585.7 30502683.4 30537706 33455719.5 29964439.4 31029720.8 26570035.2 29120800.3 28991845.8 31446703.9 553818659.6 1645013916 28460267.3 44848492.6 66635629 28871882.5 26150099.1 28582082.4 29512634.9 26012302.8 25450874.1 24243695.9 0 26251854.5 24994777.7 37540920.7 57401186.7 26333898.2 25086740.9 24902440.3 25053857.4 21596598.9 24685254.6 25269914.3 24626175.7 235.0924_104.1 C00385;C07599 Xanthine;Alloxanthine;Oxipurinol;Oxypurinol M+2ACN+H;M+2ACN+H Multiple InChIKey=LRFVTYWOQMYALW-UHFFFAOYSA-N;InChIKey=HXNFUBHNUDHIGC-UHFFFAOYSA-N 235.0924 104.1 2;2 235.1015_26.9 11120663.2 21925996.5 22244641.2 13561044.1 8020477.4 4469089.7 4442576.4 5547210.4 4295959 5769198 5135249.1 4893180.4 4178943.8 4174381.7 5227545.3 5401044.6 5108729.5 5757882.6 4723590.4 6191828.4 6004473.6 5415129.6 5021565.3 5203139.1 5836921.4 14404770.6 6512941.7 7602876.6 6105679.2 4790789.8 5712753.5 4778808.4 6549811.1 5819302.2 6480771.9 3689810 6650747 5021951.4 4434477.1 6358122.6 5729136.5 5366590.2 5892184.2 12431653.6 13655540.9 9260522.4 14641058.8 11785535.8 14875135.3 44085080.5 12444854.9 4786315.7 0 0 5316281.9 5109875.2 6046826.3 5477355.4 8487517.6 6311646.3 3978186.9 5663714.9 5374808.9 5871214.8 5404268.3 8286719.3 5072256 5832285.8 6785321.8 6961885 7060953.7 9193354.2 6243216 7156268 0 0 5918570.2 6236160.7 6157026.7 6808696.5 6186936.5 5745861 6459579.2 7218300.7 6973792.3 4861192.3 6557487.7 6550729.6 6757081.2 8489661.9 7038151.5 6974173.4 10415611.7 6861664.1 6831885.6 6955038.4 8051390.4 32004010.3 40429156.3 0 0 0 20244939.9 3392498.1 6488322 7984810.1 6865574.7 5350299.9 5691561.1 6650541.8 5915729.7 5454137.9 4600144 3377751.6 6689112 6053036.1 8250698.1 6874268.7 6524494.7 6470961 3855305.7 10176418.4 5674998.2 11079140.9 10599885.3 6269101 7518732.7 6089097.9 4644988.8 6311022.3 5570753.5 9420655.9 9351310.8 5962262.7 6787259.9 3568786.6 4739368.7 11595736.8 3805770.9 15706269.9 8425470.5 6030475.5 8993273 7935593.1 5057253.5 3640523.2 0 43345367.8 0 3513151.3 9111126.9 3131938.8 0 0 2753201.3 1553440.1 3050267.3 5416553.4 5805809.7 5992096.7 9599620.9 3560999.1 5815497 7452599.7 8194625.6 9015973 11910774.2 7487251.1 2064227.9 8186569.3 6383490.7 9801856 9328305 23197719.9 16403124 6126129.6 15718823.8 3954881 8539837.2 12699934.7 11142354.3 7900124.4 6806640.3 10807587.9 18374159.3 9303245.7 11933280.6 28786493.9 21975930.7 16517492.8 22112229.5 14442072.8 21195633.4 15870840.3 7922869.6 8323405.2 21706043.4 49126.2 4159262.7 0 24533638.9 13286334.2 6583317.2 5106890.3 5204472.3 4853950.8 0 4539491 4369011.8 7348048.3 5491610.3 6130857.3 3916707.9 5254937 4825180.7 5107871.4 7001438 5698037.4 4863294.5 5281490.4 5474698.7 4902745.1 25774690.6 13236689.6 5299681.3 6418301.4 5697480 5721733.2 5234541.3 6082954.9 7358919.9 15107627.8 5422104.9 5642867.3 0 5584246.9 4673019.1 6428426.2 5578295.8 6933123.9 4819036.1 7193165.6 5560799.1 17846795.6 37508336.8 8352988.5 6557137.4 235.1015_26.9 C07877;C09270;C09284;C09307;C09310;C14524;C14948 Chloroprocaine;Isosamidin;Peucenidin;Pteryxin;Samidin;Flucythrinate;2-(4-Ethoxyphenyl)-5678-tetramethoxy-4H-1-benzopyran-4-one M+H-2H2O;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+H+NH4;M+2ACN+2H Multiple InChIKey=VDANGULDQQJODZ-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA 235.1015 26.9 4;4;4;4;4;4;4 235.1165_33.9 0 0 1110960.2 880518.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3922937.3 0 0 0 0 20738769.7 0 1340767.4 1373544 14385006.1 0 0 0 0 0 0 0 5545363.2 0 1283486.3 0 0 9355284.9 0 0 0 0 0 0 0 1596514.8 0 0 0 0 0 0 0 0 0 0 3780317.8 0 0 0 0 0 0 0 0 0 0 0 0 8911820.1 0 0 0 0 1909641.7 0 0 6976421 0 0 0 0 0 0 0 0 0 0 208636.7 0 0 0 0 0 1517342.5 0 0 0 1974086.2 1528606.1 0 0 0 0 0 7211725.3 0 0 0 0 6053679.4 0 0 0 9996145.7 3522433.4 0 0 9204824.5 0 1904538.8 0 0 0 0 0 0 0 26066847.4 3086161.4 0 0 18602535.1 0 0 5062608.3 0 0 0 1816650.6 0 0 0 0 4791541.6 0 0 1381765.6 1349633.5 0 0 17885248.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1152459.9 1096306.8 560741.7 0 9695013.2 0 0 0 0 0 0 0 12235320.8 0 0 0 0 0 2526580 0 0 0 0 0 0 0 0 447762.7 2399184 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11412485.6 2437776 1985880.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2275794 0 0 235.1165_33.9 C00581;C11093;C19178 Guanidinoacetate;Guanidinoacetic acid;Glycocyamine;N-Amidinoglycine;Guanidoacetic acid;Cyhexatin;N-Nitroso-N-ethylurea 2M+H;M+2ACN+2H;2M+H Multiple InChIKey=BPMFZUMJYQTVII-UHFFFAOYSA-N;NA;NA 235.1165 33.9 4;4;4 235.1693_214.9 12712444.4 10246130.3 6517858.2 6901496.5 1660913.7 8104446.2 5325425.1 7557146.3 7094839.1 7598594 8463839.8 6640605.5 7019852.7 7980784.2 10235718.4 7446720.3 8610983.4 10673604.1 6847133.4 4323014.7 8568994.2 7199702.6 4637501.6 8944525.6 3619581.5 10223900.4 8469668.1 11429100.3 2570025.5 14738216.5 7437466.3 6588962.1 10588420.1 7747088.4 5879353 13035778.8 9102911.7 7135210.3 5864887.1 9170000.7 16170668.8 14951326.8 14996326.3 7074060 5092760.3 4799376.5 7055937.8 2616133.7 7211782.5 5154279.6 12697684.2 10064764.2 8062426.1 12952655.9 5722262.4 7010861.8 6574136.7 7844980.5 9098621.3 6430814.4 10069687.1 7320860.9 12845127.6 11208246.7 6284695.3 9140183.5 7161777.7 8371183.6 6056503.8 7276836.8 6227989.8 7165588.4 6701994.9 11475476.6 16664121.1 7081782.3 7030017.8 4918891.9 7760471.9 11545336.8 5775234.1 9371361.8 2972796.8 6278590 5981968.2 2653504.5 5879681.7 4852624.5 17168136.7 7939468 15029607.5 5686808.8 13418454.2 9343157.2 2839290.9 3704584.1 8806139.7 4796741.7 10078433 9947339 12322812.6 8492900.2 12961502.9 12484538.6 6594032.8 2553410.6 8602042.9 4530217.1 11316806.2 4314421.9 4266502.6 8695653.4 9706953 6683967.8 5687121.2 6450991.7 8190229.7 8564079 2916658.6 1611545.9 5518742.1 7829745.8 5999622.8 8674683.3 7374444.5 7811901.6 10326063.1 6710301.4 12168173.1 8699131.3 6475383 13931836.2 12646576.3 6004855.1 5093562.8 8758463.3 6072018.7 14776225.8 6346181 4441034.4 4952415.9 9317095.3 11012059.2 10101312.3 4481553.4 4410342.3 12528398.9 10136690.2 13231333.2 10921519.6 5255426.1 4943513.7 12373628 8026895.9 6217257.8 8278726.4 5885312.2 4346585.7 7174345.6 7827512.5 1106322.1 7431196.7 10682493.4 14420510.5 5406219.5 7920885.4 8749531.6 4657024.6 7881485.9 3755974 9620085.7 8023555.4 6929684.4 4578480.2 9256644.9 7375314.2 10612640.6 6521590.6 7795203.3 4003422.1 9136895 6195073.2 8812466.5 9693648.8 8068627.4 10096181.8 6747240.4 15801502.2 8596252.3 7506068.5 3777066.4 4279277.5 3074782.6 9771446.8 15028102.2 11080665.6 12509394.2 9372342.9 14092051.4 9639700.5 8927740.5 6040816 5931134.5 11188828.1 6879476.7 4302203 7831160.9 17084949.9 5988982.9 8065920.3 8719457.2 7857032.2 10486150 9207207.3 8608820 7548790.5 8886205.5 6866747.8 10523806.9 3339069.6 5180535.2 6283716.1 14656510.9 7691928.5 4415473.7 18271697.8 14781384.7 6223930.7 4900435.7 6083969.7 7228380.1 9999495.7 6442198.5 6577621.5 10220797.9 10330976.4 7632765.2 5017245.2 11431601.7 9876993.5 7492635 2698743 4005316.3 12612615 6853895.8 9102415.8 4868785.7 235.1693_214.9 - - - - - 235.1693 214.9 4 235.1693_26.8 4728841.3 3372751.2 4521708.9 4303735.7 4056551 2942739.8 2674779.3 4241265.5 3035995.6 3195045.8 11503721.1 3518514.8 2801394.8 3489733.9 3538666.7 3216902.5 2205250.8 4532105.9 4269714.8 2662947.3 3066925 3637644.3 3603368 3718808.4 3067399.4 3737330 3121990.8 4073465.8 3516151.9 14593401.8 2888828.8 6918677.5 10233552.1 7673487.7 2465047.3 3382598.1 8318634.7 3886181.7 4070185.6 3186844.4 3682657.7 3474946.7 2829695.5 3722064.1 2146958.9 3791541.8 5125482.9 1984305.3 4239262.5 4015345.4 3763426.3 4136341.8 5381375.6 4869215.6 3524884.3 3862502.3 5787430.2 2731791.7 2740447 1662894.4 3763093 7126795.6 5472026.3 357875.7 3670640.7 3749173.1 1839569.4 699803.1 2982927.8 5867978 9933725.1 5974004.4 5134745.5 4371172.7 4637971.3 4944710 2644585 4640932.9 2856011.6 3037567.6 3373236.4 2766638.6 3088589.7 2720543.3 2391572.7 1164432.2 5016654.5 1829205.8 3742781.5 6630585.6 2773078.4 11070734.5 3436303.6 1967128 3201224.4 2229731.5 7390621.6 5320544.8 4508773.5 5760698.7 3661441.3 4099939.1 4068164.6 5539650.9 5689263.4 3623675.2 3891015.1 4388173.7 3012245.2 3481787.9 4364121.8 5349201.3 3750158.6 3736783.9 11686008.7 3652987.7 14170629.6 3435290.2 2886466.6 3041385.9 4317284.1 4215337.3 2038428.2 1756579.2 2678679.6 5100336.7 5056074.4 3179724.6 6973309.6 2712319.2 2994252.7 3754175.3 2617211.2 3700629.1 3619069.7 3000501.8 3685403 5234906.2 2826944.6 2724457.4 1121716.1 2378290.8 4866215.8 3108259.7 1729528.3 4236158.3 3593757.3 3602156.9 5737536.4 4201078.5 4333304.5 3278471.5 3300017.7 4410514.8 2544624.1 2445575.2 3938344.8 3225475.3 1855092.2 2911736 2264335.2 1860472 4828607.8 3572885.4 9523480.5 1849584.8 2872793.4 4064158.2 9191483.8 3490726.6 3188173 2570049.3 2084478.2 4517964.7 3821425.3 14383531.9 9432050.9 4345627.8 3219647.6 2342574.5 7816152.8 2634119.2 3300632.8 2926866.2 5463896 3669275.5 3279765 4110099.6 4736007 2446260.4 2644635.8 5094948.6 5245151.1 5539493.5 4080671.8 4776255.7 3599282.7 3351382.7 4177055 4431001.6 4576153.4 4601786.4 2432387.5 3993535.6 5110636.4 2312429.9 3719634.1 2867228.4 1787811.5 5443336.4 3648196.9 4070795.1 4814485.6 2894299.7 5750360.1 5793837.3 4628216.6 1306453.3 2582594.1 3527002.7 3676119 4107767.8 5285002.7 4709688.8 6134205.6 1909857.6 12357691.4 3095977.8 1311565.4 6706026.4 2143412 11081012.3 1057483 1696294 4404521.7 2805612.8 4124948.3 4746048.3 9323733.2 1756817.9 1460823.9 2144120 4641591.1 4571638.6 4642011.5 4909077.8 2168406.1 235.1693_26.8 C09350;C09376;C09399;C09409;C09677;C09686;C09712;C09721;C09739;C09743;C16942;C16949;C17489;C17491;C17492;C17504;C17609;C19678;C20309;C20404 Bakkenolide A;Confertifolin;Drimenin;Eremophilenolide;Helminthosporal;Hydroxyisopatchoulenone;Polygodial;Sclerosporin;Tetradymol;Valerenic acid;Curcumenol;Dehydrocurdione;(4S5S)-()-Germacrone 45-epoxide;13-Hydroxygermacrone;Curcumenone;Sugeonol;Chrysantherol;Germacrene A acid;Germacra-1(10)411(13)-trien-12-oate;Artemisinate;Artemisinic acid;1-Deoxypentalenate M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=FEBNTWHYQKGEIQ-DHZHZOJONA-N;InChIKey=ISFMXVMWEWLJGJ-UHFFFAOYNA-N;InChIKey=ZYPUZCWWTYIGFV-WDZFZDKYNA-N;InChIKey=DWGVRYKQVZGSIB-WDZFZDKYNA-N;NA;InChIKey=HUZJLWLCLJEXEL-UHFFFAOYNA-N;InChIKey=BOBZQUWDNGGBHD-UHFFFAOYNA-N;NA;NA;NA;NA 235.1693 26.8 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 235.1806_23.6 0 0 56281910.1 55208227.6 130465709.3 0 0 48606896.1 180342958.9 0 75153193.7 0 72198490.8 0 0 318966480.7 72606060.4 82530999.6 2162471038 47323828.7 1227818131 41140686.7 40801230.5 6287720876 104799790.7 58508598.6 55914015.8 5999556574 41974165 46537537.4 51479547 48749649.3 45823965.5 571285774 41000493.5 2753530865 930884320.6 533946121.5 41106995.1 54688829.7 3843000138 41722776.2 41108253.3 58074112.9 40914259 40894616.4 555818814.3 40969504.7 53858434.2 55174842.1 0 0 4615123.2 4144878 0 0 164803412.6 250091398.3 2825379230 0 5677623773 36074668.4 0 0 4064766049 0 0 0 278789100.9 206681153.8 0 144846675.6 4172179040 0 7632656.5 9169518.5 206597410.6 584010911.5 0 0 4087986883 0 229434810.4 0 0 0 99317654.6 412474804.5 0 43817544.3 1388412824 1644428720 54907822.5 0 0 0 0 5448227.4 10758959.4 0 0 0 0 433426284.9 135332816.9 19074483 156573063.7 218883854.7 2469155533 0 0 0 0 1647626716 129013260.2 0 482170780.2 3211915884 1194368373 29739061.8 169972954.9 3527456452 21420432.1 0 2594560485 0 2041401449 16877097.5 79040506.1 0 411299984.2 8722015689 1317157679 0 456490627.8 993854036.9 272481922.5 117613634.2 2069123553 1230356964 0 0 720424304.3 1964618508 0 46617552 0 0 0 0 0 0 0 237242350.5 6898670482 13678397.1 291132694.4 0 47390494.2 2931598545 0 33715200.1 95124976.4 765170634.3 40705012.8 0 926019495.7 0 454195062.5 324423598.6 629506883.7 0 0 0 0 1100070847 503788784 4913023609 0 0 301111388.3 0 527237075.2 2068964364 0 5328250194 194348682.1 0 0 51983164 139408478.8 1485406138 0 19200545.1 704163536 0 0 0 0 141044905.2 177687602.9 177322115 140877981 539386826.8 141149438.5 140967306.3 4689362682 290346517.6 140816802.1 1148646504 934516830 987525019.7 852738570.3 799486979.3 2101096215 794650215.7 140961348.4 145330553.2 141165499.7 141102151.7 148306110.4 6074068688 178067822.4 173535705.7 141892243.6 178901161.9 141271539.7 242250266.6 141135120.5 165493463 150807236.7 197952700.1 140916182.1 140942709.5 140231517 289507344.3 1202083988 816532549.8 540251117.2 218157714.3 140840827.3 474823973.1 190451087.4 178514061.2 177229241.5 140833074.2 140904182.3 235.1806_23.6 C07073;C10751 Lidocaine;Angustifoline M+H;M+H Multiple InChIKey=NNJVILVZKWQKPM-UHFFFAOYSA-N;NA 235.1806 23.6 2;2 235.2056_21.4 669752.7 200424.8 0 134477.9 1104760.4 4317350.7 1466305.7 179037.5 1599877 5851533.1 1285155.8 882771.7 324175.1 0 784844.1 699482.4 355102 2969806.2 2319263.9 1131621.4 2110663.9 2476605.6 519098.1 6380843.1 927042.1 0 0 7070010.2 1552688.1 990376.2 136195.7 740238.7 1410412.2 1185899.8 222565 642820.8 1206512.4 2433479.6 3189728 420522.7 3672786.3 1746082.4 4375301.6 732149.2 4964472 3491139.4 1660968.7 1969992.2 0 0 0 524415.8 8498536.6 9088867.9 663600.3 687288 490838.3 647412.4 0 1384704.4 743858.4 1596009.2 523516.9 1268591.4 722352.9 2367208.6 670020.6 1689219.5 2158069.9 631704.7 1084635.7 682970.8 2798903.8 1042435.8 5360282.9 5267457 669809.4 690552.4 2463254.7 1644381.7 2661887.7 1132637.2 770861.4 514189.9 567827.4 1139724.3 521493.7 615460.6 2315117.4 456655.3 1012964 694764.5 595759.3 515362.5 599382.2 1965753.1 2723177.5 450797.5 463351.6 0 563561.7 351946.3 411212.3 1422447.1 2638234.5 961098.4 621267.7 729306.5 2257230.5 1179091.8 1492243.6 1335766.2 1786347.7 371818.4 1820350.1 558843.9 2165879.1 3044786.4 2240909 2784542.8 909376.6 7230976.1 1331161.1 403808.4 0 635670.5 1713103.9 1003118 798881.7 1218030.7 591315.3 11445010.7 962312.4 2137622.7 1764411.6 912897.4 986901.2 483603.7 1970225.2 3831234.1 1274722.4 1666324.2 521268 556306.1 1725614.6 661756.4 485086.4 0 0 442597.6 425755.5 371067.7 1705907.6 244633.9 6350099 360904.3 1069011.8 1748844 2019637.5 669753.4 1349572.3 501614.2 952377.4 2033503.5 436908.2 1013676.7 676162.8 925764.5 6940540.1 1219406.2 1471941.1 1027127.1 1962470.3 493436.5 449664.2 1404675.6 1220497.1 5477043.6 655862.2 1075182.2 7656413.2 655539.7 970972.1 1493055 539189.5 6685669.9 662797.9 453334.4 462810.2 634294.8 1012904.2 1194883.5 2830690.8 846695.5 3404964.8 465725.7 329710 588071.5 571435.5 9539.9 245427.6 82779.3 1458534.5 5283595.9 2322385.5 601184.3 0 1640032.6 150920.4 967498.8 1239912.8 2847078.2 4926358.5 1575506.2 2327127 591597.2 1925055.6 631791.9 1016247.2 5516221.8 1814441 192501.1 96870.8 293837.9 6490057.7 1271780.4 984942.2 1060234.4 804040.2 2790263.8 2290355.7 4062168 228209.6 602182.5 329336.7 235176.2 580994.1 2246822 1154667.2 4111082.5 392441.6 2761607.2 204262.7 288133.2 453464.6 710856.6 593893.9 235.2056_21.4 C08630 Lupeol acetate;3-Acetyllupeol M+2H Unique NA 235.2056 21.4 4 235.2057_219.9 1415197.2 2307875.4 2086248.1 1325698.1 1217925.8 2124209 574798.8 1377782.4 1828798.7 969075.7 705362.1 665503.7 821901.1 1125416.5 489390.2 612364.8 934633.3 1294342.6 964326.9 749450.6 1048517.3 960640.5 719067.9 0 1073134.1 1168378 1159089.3 0 1186712.8 1217525.1 776160.1 634340.2 1319821.7 1127645.3 791270.1 763096 1049530.3 1602946 1458693.6 1114742.3 1647225.8 594050.3 1380046.6 589062.9 1201772.9 990494.8 1133397.1 832806.9 1014968.5 1149864.2 890104.9 1493569.6 0 0 758877.7 1248280.2 956927.2 1159110.9 0 739431.8 1072079.4 742607 773480.7 825296.1 1405516.9 982393 1161706.3 1247743 1177070.6 1890217.8 1922310.4 1193199.4 767709.3 1265333.5 2531523.6 0 1513063.5 727008.4 542800.1 1038139.2 1199552.8 982895.6 1313022.7 676334.8 954392.4 1548980.7 771837.4 1151476.6 1033874 651272.1 718507.6 516242.2 1585958.4 1078762 549014.5 1182645.6 1217022.5 1448084.1 612231.2 0 1732430 1558290.9 1884331.4 603383 1123786.4 319728.7 798418.9 985862 1236460.7 1231425.4 975259.6 931797.7 684267.2 831004.2 1138901.9 1356895.8 688945.9 0 1089005 701583.4 678788.3 0 1555148.3 720929.2 0 727156.5 1644688.4 1139928.9 874011.5 1173904.5 1189308.5 0 609335.5 1295058.1 843292.6 1227109.5 1016291.9 509544.8 1139611.4 1218495.5 536481.5 599058.1 998420.4 1343724.8 1301018.6 1159778.6 1857575.7 0 0 424330 1418951.8 1239052.9 584024.3 1089782 531063.7 728065 556869.3 700281.2 954566.7 1177596.9 1014996 815944.4 1300286.8 871692.9 952447.3 1129669.5 994581 989108.7 1240837.8 824249.3 1023678.2 2326742.3 1468951.8 797505.5 1402620 443358.8 1280121.8 1867135.2 1205944.3 1418383.5 2213938.9 1586017.2 905331 1163643.4 1065482 0 1164826.5 820876.7 795409.7 1004912.4 850705.6 1122666.7 1171486.7 1235183.5 886225.3 531957.9 796098.3 1003608.9 1684445.3 1429307 686243.9 902184.2 1434299.5 1579254.2 1363047.6 515943.5 0 558102.6 1423011.5 649084.4 1353275.2 1300097.9 2287338.2 687960.8 1344359.6 1165299.5 1955029.1 1185220.6 581611.7 819811.8 419342.4 899883 589622.8 631315.7 1132045.2 898862.4 844261 1321522.6 1329276.5 1047034.1 1546964.4 1038359.5 1537878.4 578751.6 876999.1 1145114 783658.4 1246843.9 825510.8 1598515.6 1100205.3 807737.1 1373548.3 1441470.9 738303.4 1640061.9 804746.8 235.2057_219.9 C08630 Lupeol acetate;3-Acetyllupeol M+2H Unique NA 235.2057 219.9 4 235.8686_176.1 792762.3 0 0 0 1034765.8 1789669.1 1539248.6 493964.2 1119865.1 1396437.3 952625 1557316.8 1625479.7 2112191.4 824394.7 1927328.7 1608366.7 2629923.6 1359615.4 1289359.7 1164787.1 1287834.7 3215520.4 1422508.5 1550836.9 0 0 895062.8 1524861.5 2300779.2 1171394.9 2354513.7 2138146.2 2271821.8 2221173.5 1175892.6 1502902.7 1451071.1 1075917.6 1689971 1600689 2052777.8 1292702.4 615129 642065.2 804091.2 993096.3 1383722.3 878198.2 0 0 0 0 0 1590980.8 2126068.7 1151895.9 429274.1 2340794.6 1614012.2 745477 1965069.6 1020941.2 966562.6 1662884.3 1177685.3 1129452.5 1672159.5 1289053.6 1431855.9 871243 598511.4 1139762.4 1530748.2 0 0 672223.3 846774.1 881979.2 1144651.5 1510543.9 1378222.7 1515704.7 716529.2 1469219.1 678738.5 1522219.3 1749986.6 1486478.7 2672011.9 682580.4 1001669.7 1305814.5 2667280.9 1244041.8 1165672.1 1534113 0 0 0 0 0 0 1718525.8 883966.6 1285502.9 803751.2 663796.4 2269540.2 1238405.3 1570187.7 1072611.1 789515.3 1129381 1880506.2 917691.5 1843739.7 2331376.7 1546102 814243.5 2154584.8 1485673.2 1974733.6 0 1458402.5 1367726.3 856025.5 846021.9 1864642.3 1099939 1065909 1369171.4 1432859.4 1144898.1 1493825.9 3095388.1 1907259 0 1018811.8 539452.5 951974.6 1600312.4 758729.5 1871180.8 1031986.6 2193611.1 0 0 0 0 0 1082562.2 1370736.1 1664844.6 1392545.5 1743800.2 2477549.9 1407280.3 966611.6 1774513.9 2174672 1218342.5 2721977.3 2030281.4 3550880.3 1072796 1891410 1552589.8 541726.6 1828786.1 1984348.2 1078217.3 2027599.7 0 1168327.7 1136280.3 982316.5 796313.3 962129.1 1314100.6 1428228.1 1180779.4 1102345 1001481.5 996664.6 1578417.6 1201455.7 1166668.1 924994 1214298.4 831937.9 926374.9 765592.3 886039.4 858326.1 988047.6 0 0 0 0 0 0 1162179.5 2045527.6 962477.1 1006801.3 2096902.4 794542.2 1282781.5 1789373.8 889593.8 2140640.4 1275681.7 1159655.6 1255836.5 1265217.8 1095728.5 929866.9 1172858.1 1336445.8 594537.1 642421.4 0 0 1073160.3 1694897.7 1929071.2 1215299.5 1331736 1557214.4 717655 905925.7 860956 1151149.3 0 1560991.2 1364285.4 648816.1 1425106.3 2861455 1925469.9 3052867.1 1340534.2 0 0 0 1097253.4 235.8686_176.1 - - - - - 235.8686 176.1 4 235.8867_118.5 3861438.5 4965215.3 2377345.7 4001776.7 8146904.7 9735840.1 7263774.6 5517611.9 6771645.7 6955886.8 6564058.8 5983789.8 6325230.2 8214943.2 6107825.5 8049062.2 8563797.2 9072695.6 5587011.9 5547136.1 5395457.2 8830456.2 9622884.9 7076696.6 8391221.5 5818148.4 5680389.8 6778773.6 7585497.3 12376286.8 6204470.8 10535747 6477200.8 7674659.6 11318979.9 6467232.7 6764032.6 6944714.6 5118606.2 5295691.7 6164033.5 8367653.5 7318525.8 6341271.2 4796302.1 5762574.3 5100422.1 7399298.2 6391639.5 3931347 4610572.9 5811133.1 0 0 5670780.7 8720897.3 5716568.1 5643706 12048442.1 6156679.6 8822513 7919584.2 8121999.7 6346437.5 8564937.8 6917261.8 8364321.1 6557758.5 8936764.3 6575376.1 8304565.3 6066720.8 6351559.3 6386381.2 0 0 6126003.5 5195683.9 6334366.7 5566495.7 6755403.2 6075789.4 6868868.2 5731831 7271406.6 5451561.1 3583363.9 6190922.6 5942824.4 9291178.5 10323334.7 6855934.4 4879385.2 11437638 6878032.7 5394526.2 3834058.3 2867144 3993642.6 4269969.7 2565229.4 4856782.5 4240293.9 7598866.2 6380776.6 4733644.4 5134593.7 3836830.7 11463399.7 8871193.4 8145836.3 6024854.1 5726301.8 6562034.6 8999334.8 6212033.8 6247452.9 5926295.1 6758236.5 7215953.9 9902183.6 7984151.1 8564047.5 5530675.1 7069297.2 6398854.4 11525856.7 5487924.3 5882010.5 5540412.4 7785403.1 5622051.6 6027243 6434071.7 6964001.3 8035113.2 6481914.7 0 9055494.3 6419399.9 5647932.6 5697873.4 6784258.8 6683750 6765419.8 9003821.8 4970234.2 3062987.8 0 11397483.6 9670503.8 4858953.5 9594165.7 5499526.6 8692729.7 11110940.9 8343058.2 7161009.6 5772741.3 8616507.1 7849624.6 8652658.7 7817604.4 6713942.7 11208532.8 8415396.2 7181986.1 5365289.9 6597096.1 9290240.5 5915975.4 5441440.4 7023208.2 6054912.1 4468349 6024329 7104904.5 5034498.9 5261634.6 7249885.4 5332206.1 5442999.7 5941894.3 7174361.1 5362120.4 5523898.5 6537093 5238581.9 5021121.4 6537568 5013419.6 4156800.4 4962653.1 5280734.1 8291231.5 7469630.4 6516055.6 6696475.3 2066787.1 3112981.4 6981644.8 10058473.6 6886842.4 12972713.2 5987948.9 6163684 9757468.4 4555675.1 3593189.3 4773245.9 5744555.7 8212891.6 9014925 6118646.1 5767607.4 7513266.7 6272027.6 6222238.6 6257874.7 6427810.7 4256476.3 6825589.2 5225617.4 5764147 6384976.4 5887029.3 9239037.3 6592528.2 5553181.5 5666225 7362553.2 6908718.4 6724365.3 6002157.4 0 6264942.8 5693209.4 6264363 6109208.3 8832139.1 6627021.7 11839613.6 6132097.3 4000143.4 4458973.9 5913529.6 6359283.1 235.8867_118.5 - - - - - 235.8867 118.5 4 235.9205_68.9 1339768 721174.7 967148 800739.1 1125226.8 1308964.6 1798873.7 1051592.6 2120882.2 1753453.9 802119.9 1724883.4 1376697.7 1233941.9 803231.3 1549604.5 1100814.5 1497242.7 1431358.7 1382780.9 2059176.1 1708145.6 1457665 1193709.9 1738464.5 804816.3 755739.5 993850.4 1726307.7 738479.9 1565597.8 1018370.3 1685777.9 1869426.3 1595696.8 1491631 1423223.7 1896070.1 1690067.7 1472824.1 2573383.7 1851716.4 1880375.6 1169666.1 1593575 1230312 1381045.7 1143769.2 869168.2 1087267.8 803720 646148.5 940332.8 0 1669176 1363732.1 1271470.6 1416562.6 1033246.8 1130272 1529022.3 396642.5 1426462.7 1460739.6 1299211.7 1649013.1 2015359.5 1442591.8 1219017.8 2057598.3 546148.7 1714339.1 1114600.2 1398536.1 787642.6 1060054.8 1647799.7 1113043.8 1915875.9 1480111.6 1926508.7 1361425.5 2301611.3 1097570.6 1353057.1 1751595.5 1530127.8 1842082.5 1481498.2 1598229.4 1557432.9 1915662.9 1317029.9 1335175 1005685.2 1695645.4 1552677.1 834129.2 870009.3 596678.9 475435.7 784082.2 675175.8 1940390.8 1486170.8 1732550.9 1222407.5 1477517.4 1646578.2 1124686.6 1523779.1 1284135.3 1638277.8 1649661.5 1693734.1 1836654.1 1706510.4 997070.5 1585542.3 1318298.7 1148877.1 1088087.2 1238497.6 664725.8 1667377.5 1687278.9 2034531.9 1355322.6 1085001.3 1127950.7 1519198.1 1653273.8 1309158.9 1399426.5 1482993.5 1398824.8 1015284 0 1122220.5 2123869.1 1876377.8 1931521.7 1279638.8 1059037.9 1764259.4 2152621.3 713157.3 674839.6 0 2853155.1 863216.5 711267 1733426.6 1214836.1 1782582.2 1592899.9 2055524 1408118.3 1420588.6 1851983.3 1366957.4 1398979.4 1011076.4 1395423.5 1540834.2 2650412.8 1339579.8 921488.3 979656 1226009.2 1232325.8 2116565.9 1530928.2 914018.5 1033406.6 1470494.8 1294932.3 1850787.3 1518855.7 1566992 1054741.1 1515971.9 1091687.7 1397671.7 1100749 985276.5 1684599 1467875.6 1415730.9 1387670.6 1355656.1 934033.3 1362305.4 1055503.4 1702448.1 1502845.3 1064654 1215629.6 678822.1 554026.5 1187304.4 799576.2 1347504.7 2282493.4 1634146.8 1618459.6 1439219.8 815937.9 1620549.9 1445328.2 1950039.5 1943270.9 1161940.1 1338267.7 1419752.4 2009777.1 1425034.6 1458174.7 1555700.5 1641628.6 1290388.2 966870.4 1135159.4 1019756.8 872706.3 1204595.1 2417876 917058.6 902085.2 1834206 1474925.8 1571453 1623914 1064696 0 2052487.4 1432309.8 1078441.7 1554641.7 856191.8 1731269.8 1312912.7 1308990.9 995472.9 925859.5 715247.7 1640602.5 235.9205_68.9 - - - - - 235.9205 68.9 4 235.9454_234 0 0 0 0 0 0 0 0 0 0 0 0 0 968998.2 0 0 0 0 0 0 0 0 0 0 818622.9 0 0 0 0 0 0 1139520.9 974353.2 578662.2 0 625194.2 361291.5 0 596445.5 752953.3 881551.3 0 0 0 549133.3 957936.3 0 828678.8 0 0 0 0 0 0 0 326285.7 0 1081192.6 0 0 0 736603.2 0 0 0 0 0 0 0 0 1206290.9 218797.6 737548.8 0 0 0 910302.6 0 0 0 0 0 0 0 808974.3 1161921 1218189.7 0 682173.9 1147133.7 557718 209363.1 699874.1 754437.1 450226 872048.6 750081.1 0 0 0 0 0 0 0 0 1169961.5 566919.3 578008.4 1048733.3 623238.6 462183.2 672808.4 0 463178.5 580528.6 795187.4 261930.6 838655.6 693281.2 628273.4 1107318.6 919037.3 1026286.8 0 390883.5 621105.5 220916.9 1006222.7 1152569.3 933727.6 841010.3 1242780.9 966366.1 506228.9 1443411.8 1567475.2 859804.8 0 727258.9 0 730176.9 1227936.8 0 786638.1 1711324.3 911335.4 0 0 0 0 550205.7 714173 895450.7 1461041 0 1094141.5 1680889.1 952399.6 862139.3 1284813.7 804162.1 898455.6 780873.9 1128822.4 1756297.6 1288977.3 1206094.8 744247.4 685110.1 1114960.9 1081362.2 0 1259564.7 0 392568.8 891401.2 616083.7 554520.1 338652.5 790044.4 729867.9 240294.8 1193067 910518.4 674498.3 940627.2 1005201.9 276061.6 905933.4 1206249.2 1041033 696206.9 621540 1144504.1 1304550.5 871832.7 0 0 0 0 0 0 471538.4 0 466866.3 825395.9 358469.7 956308.8 621718.2 401371.1 965161 788747.1 355397.3 969579 971683.7 441424.1 1009787.5 1064578.4 1199793.5 814816 915834.2 805779.9 0 0 146681.6 1160640.7 1407747 815626.5 1329328.4 1064599.7 1073404.6 1192027.9 763941 931218.4 0 1002732.6 1218559.3 771237.3 1503038.8 1419534.1 1364093.7 1469529.7 1078218.5 700966.6 865125.1 656035.4 1446085.4 235.9454_234 C18100;C18101;C18102 123478-Hexachlorodibenzodioxin;123478-Hexachlorodibenzo-p-dioxin;123478-HxCDD;PCDD 66;123678-Hexachlorodibenzodioxin;123678-Hexachlorodibenzo-p-dioxin;123678-HxCDD;PCDD 67;123789-Hexachlorodibenzodioxin;123789-Hexachlorodibenzo-p-dioxin;123789-HxCDD;PCDD 70 M+2ACN+2H;M+2ACN+2H;M+2ACN+2H Multiple NA;NA;NA 235.9454 234 4;4;4 236.0405_81.4 1194293.3 1459975.4 1380479.5 1244867.1 0 2086470 0 0 0 0 0 1311154.6 0 0 0 0 0 0 0 968599.6 0 1015011.2 574565.9 0 0 1011655 2779982 0 0 0 0 0 0 0 6322447.8 0 0 0 0 0 0 0 2077640.6 0 0 0 0 0 887618.5 747045.6 767863.1 1360495 2693936.6 820113.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1011471.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1633337.2 0 0 979973.7 0 0 0 0 959751.2 542688.1 1407989.7 1380127.4 1028909.9 1016209.4 0 0 5387968 0 0 0 0 0 0 0 1211801.8 0 0 5420367.1 0 0 0 0 0 0 1055994.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1134417.6 0 921092.3 0 0 0 0 1377139.2 1424086 1915644.1 1638419.3 2218999.3 624165.9 0 0 0 0 0 0 20787.7 0 0 3567808.4 0 0 0 0 0 0 0 0 0 0 0 1385991.6 829825.3 238417.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1857893 1974237.5 1512698.7 1684082.4 994935.8 1012304.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1188310.1 979757.5 0 1576732.3 0 0 124993.8 0 0 483638.3 3580216.4 0 0 0 0 0 0 0 0 0 0 1405269.4 1361376.2 2069028.2 0 236.0405_81.4 C06881;C08410;C10897;C11685 Cefixime;Glucoerysolin;4-Methylsulfonylbutyl glucosinolate;Carbendazim;Mecarzole;Clorgyline M+H+NH4;M+H+NH4;M+2Na-H;M+H-2H2O Multiple InChIKey=OKBVVJOGVLARMR-QSWIMTSFSA-N;NA;InChIKey=TWFZGCMQGLPBSX-UHFFFAOYSA-N;NA 236.0405 81.4 4;4;4;4 236.12_26.8 17802824 6453239 6715168.1 11424967.8 17670241 8775623.7 9374211.5 9068410.1 8998185.3 10324263.6 9060034.1 10455985.4 9982668.7 9624974.3 9745403.7 9783165.2 9789484.3 9534162.8 8172972.2 9958225.5 8170454.5 9992028.5 8955223.1 9677575.2 9303406.1 9991196 0 8182257.7 8570130.6 8990583.2 9557551.2 8906094.6 9080699 9906126 9301763.6 8150690.7 7159783.8 9819594.2 9157895.9 12043469 12754457.2 9740314.2 10367897.9 21630691.3 20153616 17767572.9 21661081.4 23958336.7 8285428 4240891.7 12474299.1 3264698.4 2192199.6 7392683.3 12500078.5 11554409.3 10794187 13671293.4 9049531.4 13026161.4 6968847.6 7820943.2 13301143.2 13992724 6929448.2 16616184 11228904.1 15241801 7480613.9 5741800.2 11727883.2 10275697.5 11396323.6 13378125.8 7640093.7 0 7597616.4 11740649.2 12387503.2 13661377.4 9084132.1 11672359.2 10485684.9 15141813.3 15248725.6 12893836.6 13942540.2 8828858 11813879.9 13365027.2 12719492.6 12117180 12064112.1 11642594.3 12411954.2 13856875 8678468.1 0 14300974.7 3153695.6 7868150.3 6793475.3 11800629.6 5312241 11429938.1 13477727.3 13085532.1 13272466.5 11341715 10939405.8 11654921.3 10619689 11750442.4 11251984.6 11071939.1 11324440.9 11657610.3 9238732.4 11367398.5 10593889.1 10376885.5 10597079.8 11786730.5 2429977.2 12262383.8 11623275.8 12976337.8 11511652.6 8765370.1 12072791 10733022.5 11283470 13918692.3 12072610.8 13111169.5 7313653.6 8987293.4 26796196.2 9152293.3 27565997.3 16257462.8 10649600.9 14836122.1 13699693 12491787.4 7531450.9 7810642 0 7153830.7 8214506.7 6017165.6 2768386.6 2574083.2 4994896.3 9008399 3264786.8 13537903.6 12608119.3 11906197.8 11911269.2 12562488.3 13160341.9 12580474.5 14046263.5 13715188.4 17259531.6 10545581.3 17125024.3 5170222.7 13232731 12670000 12323673.7 12286865.2 6412613.5 3450233.1 10303201 13407644.4 7003592 9412368.8 13473200.5 13505309.4 14403310.4 11220582.7 15040564.9 13307127.5 16126408.8 17469979.8 13218543 11775618 11628973.5 11774555.7 10929050.3 14749018.5 12686966.6 5812517.9 11660151 4368614.9 0 7590303.8 5299297.9 4926711.3 4677800 10276369.2 10882159.4 12826664 18527678.8 11156399.8 10890423.9 12961948.9 9101413.5 15227165.9 13672481 3871458 12254092.3 12701564 10281454.8 12837159.9 10288470.7 11969182.2 12489190.7 14515943 11099518.2 888711.9 12048588.4 13539468.1 11131938.3 8517739.3 13373217.6 12753736.6 14009116 13563452.3 13048350.7 13293494.2 14781485.2 0 15017701 10321455.3 11097296.9 8300010.9 16196706.1 11467420.2 14498049.6 12257811.1 2207726.4 5234479.7 7051841.3 11398643.9 236.12_26.8 C08558;C10568;C19086 Tuberonic acid glucoside;Anantine;Methiuron M+2ACN+2H;M+H-H2O;M+ACN+H Multiple NA;NA;NA 236.12 26.8 4;4;4 236.1284_22.9 1404892.1 0 0 0 0 2358339.5 3015194.8 1157626.1 0 0 3658491.7 6458710 2118397.4 6116359.4 3122142.5 0 3040377.1 0 0 3742607.1 0 4205205.5 0 0 0 0 0 0 0 1346876.3 0 6457157.6 3339619.6 0 0 0 0 6676100.9 2325820.5 8223471.8 0 0 0 0 0 0 0 12004959.9 0 0 0 0 0 0 0 2239310.2 0 0 0 0 0 0 9059794.8 8468276.3 0 4240864.9 2058799.1 0 0 0 3956147.6 0 0 0 0 0 0 0 8210963.9 0 0 0 0 4120041.9 0 3687359.4 3690225.8 0 0 3413716 0 0 3137572.4 7841703.4 0 0 1646098 0 0 0 0 0 0 0 0 7743840.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 419757.3 0 0 0 0 325314.4 0 0 0 0 0 0 0 0 295281.2 0 0 0 0 0 0 0 0 315810.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5943940 0 11360.4 0 0 0 0 0 0 0 0 0 0 0 584341.9 236.1284_22.9 C09573 Lophophorine M+H Unique NA 236.1284 22.9 3 236.1493_17 2482871.6 2406615.2 2343369.7 2318263 11323847.4 5196553.9 2343014.1 2400088.5 2361190.6 9877048 2319386.9 2321274.2 2290513.4 2345201.4 2373320.2 5993364.9 2348861.5 5190373.2 2343590 2386710.9 12257708.6 2350274.7 2369930.3 0 5725265.8 2455640.9 2417693.9 6665106.1 2373838.2 2360361.5 5382074.8 5513198 5020866.7 2374258.5 4415241.3 0 11239299.7 2346560.1 5435951.5 7875833.3 0 2425211.1 2384760.3 19090018.5 13474940.6 10907432.4 18069374.4 2316708.2 2360512.2 2271617.9 2345304.8 0 960659.4 0 925057.2 890887.5 4529665.7 10885709.1 0 1058528.1 0 4693507.4 991737.1 1012460.5 0 969666.4 872130.1 11429366.3 9777351.3 8767850.7 1027515.7 9526088.4 5567725.9 1620918.7 1072903.3 1264939.3 9076965 6252586.3 6707892 5192078.5 0 1082015.1 6773426 6012650.2 17730858.6 1083643.4 1167457.6 10844948.1 10431114.4 1066062.8 1226624.6 10530265.2 6114617.1 5382167.1 6537369 5886900.3 1131598.4 1344729.6 1359752.8 4420024.3 3857390.1 985223.7 992355.2 1141766.8 1050776.8 4480418.4 11710757.3 3986458.9 0 3468376.2 9521744.3 3510150.5 7059314 0 6363473.8 9318231.6 3693016 3822943 5214991.8 9592780.5 9321696 5072773.6 6225357.9 788002.6 4966224.3 3806061.7 0 3873849 3157758.4 7075684.7 9492997.3 0 745927 7197991.5 11506007.1 4919518 3199407.4 15474544.4 0 23933162.4 9331580.9 6486731.6 6973464.2 0 10168081.5 2363266.2 752079.7 677296.1 2522194.2 1510579.3 0 0 0 2979132.8 0 0 6101276 10047116.2 10412170.3 8547399.9 2796243.6 7030216.8 2959188 5104337.4 10798976.4 12413475.2 8400315.1 8798623.5 2472888.9 10771713.2 4183618.9 10403801.1 7066487.8 0 0 0 10790950 0 6580265.4 11720091.3 10972093 6268351.5 0 0 7489634.9 0 8978640.9 7147928.1 9698147.1 5875248 3136122.7 6338431.6 11164202.1 5718659.5 2240205.9 5942417 0 0 0 0 0 0 6224674.5 10317980.9 3551048.3 15015863.8 10155249 5118359 11346652.1 6088850 12058530 8653149.7 8956567.9 10612643 5474718.1 4312197.5 7439443 4997916.2 7083383.3 11336759.3 12752147.7 6254229.9 0 0 6007272.2 0 2132723.8 3620279.2 3220448.6 6451569 3896937.2 7130955.2 0 8176704.1 5123927.5 6438781.2 9410225.2 10774393.3 5850351.6 0 0 6216006.1 0 0 0 6577028 0 236.1493_17 C02131;C05135;C16399 Acetylagmatine;4-(beta-Acetylaminoethyl)imidazole;N-Acetylhistamine;24-Diamino-6-hydroxylaminotoluene M+ACN+Na;M+2ACN+H;M+2ACN+H Multiple NA;InChIKey=XJWPISBUKWZALE-UHFFFAOYSA-N;NA 236.1493 17 4;4;4 236.1621_16.9 575838.6 579940.5 320207.6 359007.8 317851 574406.7 805036.7 497813.5 2088535.9 1465696.3 402040.5 488680.9 789341.3 658712.3 740584.4 606653.9 654105.7 746374.7 4428979.1 692518.2 135787 561064.7 517799.8 0 596412.5 309994.2 225489.7 946792.6 298055.1 511138.5 468814.2 535804.4 265195 416447.4 496526.6 376933.5 1287116.3 449115.5 256142 290383.8 788633.8 310612.1 333671.2 168729.3 302914 280723.4 8619960.4 279170.5 117484.3 0 21787.7 2050656.6 261959.2 230869.1 371321.4 419161.5 366057.6 401445.1 4792764.8 381306.6 5864362.5 414043 386311.4 372220.4 3078499.2 378076.2 289515.7 228524.5 255298.9 318517.5 370536.5 321024.3 5275122.8 300259.7 403103.4 157403.4 264809.5 3211469 236425.5 238325.8 1017431.7 296772.8 245736.3 275105.5 250151.4 239163.6 359876.1 150759.5 243705.4 142691.5 224722.4 573185.6 208502.6 113202 230263.7 153276.1 203312.9 103004 0 0 359199.7 272807.4 252962.4 0 324609.5 402287.6 418955 377243.9 0 445094.7 516364.8 367279.8 380176.2 2750520.9 385714.8 305397.5 0 0 0 369020.4 484972.6 0 317733.6 198122.2 1039773.9 260519.8 1822954.4 280907.7 261445.6 269034 422806.1 7995387.8 271745.1 333298.1 0 357089.7 273683.7 289294.6 0 0 225470.1 207955.4 0 421088.5 245499.2 197954.2 238788.5 223477.9 0 0 0 0 384197.1 216924.9 1301803.6 0 0 0 318353 0 226127.4 284613.2 0 1748613 957656.9 1419081.7 0 0 228086 0 0 207745 288370.9 406853 0 0 0 0 0 692623.2 0 306624 0 0 0 0 0 0 440504 0 0 0 0 425042.1 0 455718.6 0 0 326219.4 146986.6 0 0 0 0 0 1058388.5 0 146023.6 142918.1 0 0 0 0 0 0 0 1428523.8 0 12749.9 728732.1 127088 0 2624066 0 0 0 0 405836.8 0 1220973.7 20220.9 0 550230.2 0 0 1975512.2 72163 0 38789.5 770154.9 108084.3 298533.7 569303.8 172787.2 545372.9 0 1407901.8 236.1621_16.9 C01571;C02026;C02904;C04020;C07454;C12289;C12292 Decanoic acid;Decanoate;Decylic acid;n-Capric acid;Deoxycytosine;2-Deoxycytosine;p-Menthane-38-diol;(-)-38-p-Menthanediol;D-Lysopine;N2-(D-1-Carboxyethyl)-L-lysine;Lysopine;N-Guanylhistamine;Isoamyl isovalerate;Ethyl octanoate;Ethyl caprylate M+ACN+Na;2M+ACN+H;M+ACN+Na;M+NH4;M+2ACN+H;M+ACN+Na;M+ACN+Na Multiple InChIKey=GHVNFZFCNZKVNT-UHFFFAOYSA-N;NA;NA;NA;NA;InChIKey=XINCECQTMHSORG-UHFFFAOYSA-N;InChIKey=YYZUSRORWSJGET-UHFFFAOYSA-N 236.1621 16.9 4;4;4;4;4;4;4 236.1706_54.9 16987528.1 21813458 14384814.9 15315040.6 12588551.7 14102470.6 17333479.3 11569105.1 39043922.4 40057800.6 10292173.7 16619593.5 14996501.5 16765453.5 10884609.3 7830466.8 11702771.7 20385678.2 69034878.1 33404704.2 48180910.4 18237715.6 12525335.5 25196967.7 9392908 15285041.4 16472113.2 48098285.3 25502373 9818567.3 14596622.3 9915678.4 32487262.3 40552640.6 22927620.9 26440785.6 35904474.3 10721859.1 14170604.3 14233406.5 25374693 15354496.7 12278211 19565889.7 28666378.6 15606453.6 8409012.8 9457475 16505164.5 16162709.1 15934925.8 13427276 11685821.6 15687585.8 21598694.9 11267293.6 21352898.6 25264694.8 13410832.9 23685198 22620376.1 16956806.2 11490301.6 18125446.6 19013997.9 22635053.1 14211149.6 17680884.4 16157565.3 18079834.2 18969482 17258056.7 79140852.6 33829325.5 15848304.6 16696560.9 14733272.7 73309165.5 15999775.3 19843298.8 29173107.5 17174003.9 26790168.1 9019424 14920205.6 16249545.8 17009357.8 20136805.9 26285742.8 11827266.8 17372466.2 23190756.3 21099936.3 21173576.4 9030445.6 13461710.9 15394509.2 16439734.6 16541020.9 17157397.3 15621128.4 15524920.2 14045752.7 16259065.2 23108135.4 16567728.4 18314776.3 12001589.1 22688026.9 28453601.7 18781421 17055653.7 24739002.2 48955392.6 17580926.2 22659722.5 19150874.5 6703359.6 10026731.8 19579255.1 16800482 12780830 18594415.1 13654933.7 24387029.3 16352286.5 72933952.1 16828272.5 13669575.4 21899311.7 13359273.6 50657024.9 28731823.1 23408461 12265481.9 31618161.9 9878834.3 0 16695104.8 16174901.1 17252442.4 33863024.7 18020561.8 16400419 27124467.2 16241392 15858226.9 15944565 2846031.1 7898792.2 8035657.2 5490367.3 15193675.7 31146819.2 22990307 10665182.4 12046275.9 22152832.9 23413867.9 12811664.6 16189474.2 16934735.6 15039565.1 32745096.7 41071138.9 37854146.7 32627527.5 999030.8 18160480.7 11000091.5 25632158.3 35227151.6 19422450.2 12081753.5 10236388.6 24549031.3 24595034 28392745.8 58740523.6 29577863.7 23679307.6 38709089.9 432611 26004459.7 2526950.9 23356595.4 14179691.8 36053173.5 36959627.7 10753318 21690135.9 19533887.8 21110429.7 5664711.4 14870271.6 20194170.2 19436753.1 16713954.8 14246475.7 12682141.8 14999312.5 13696240.4 32802644.1 0 25887156.6 29606057.5 8769352.9 29040212.2 24825326.8 20635854.1 19215119.2 10424835.5 37629499.8 25606296.3 16343129.6 28729614.3 34964113.5 22103413.7 16907157.8 32407020 20658456.2 18703421.2 16606096.8 17650464.9 5929277.1 12739923.4 26130405.7 7733179.4 0 26514231.2 21074599.6 27902531.6 17778808.8 0 0 30572270.9 41628708.8 8024571 26571290.6 24362387.3 32698562.6 15020851.8 17212830.3 16505650.2 13564123.7 22884393.8 33476884.6 236.1706_54.9 - - - - - 236.1706 54.9 4 236.1727_206 1023505.5 2088568 1962068.1 1126283.9 890178.1 1704596.1 890707.8 1498744 909191.5 1676800.6 1635660.6 1013254.9 1143575.2 2098648.2 1368291 1566298.6 985599 835337.7 503069.2 632142.3 1758095.8 1733281.2 819800.7 0 984691.1 1698870.2 1293293.8 463950.2 1621488.3 1852205.5 1441963.5 567532.4 1207000.3 810621.1 1737515.2 882095.3 1612785.5 1976643 1271332.5 835399.8 1002313.3 1831889.1 1011131.1 1447643.8 1145573.9 1158514.2 1229020 764725.2 1300076.2 2208893.5 602921.8 1223754.9 1620485 1892206.5 1605830.7 631484.8 1045345.6 994613.1 999475.6 1257276.3 1533139.8 1386871.9 2141969 687633.5 1128436.2 1105094.1 1648017.5 2235735 432674.9 1535122 1198089.3 541805 2253409.6 804877.5 1747393.6 1903761.8 1096419 1280669.6 1509530 1626777.8 1424374.1 1493437.6 1643039.4 1274076.6 1004287 1142250.8 1035893.3 819006.2 355669.3 830200.8 872063.6 1025603 1443792.6 936100.7 668755.1 1697660 1465526.5 1307207.7 1567792.9 1283483.3 1927094.6 1255861.1 1283793.6 1206901.9 1125297 1382617 846795.5 1841573.7 0 1159829.7 1190675 1505123.7 1046002.6 0 2234939.3 976727.4 485676.2 1175552.2 793334.6 1438566.9 1605853.6 352834.6 878056.5 1002945.4 0 1018742.8 0 1129607.3 1354990 1803487.5 1526988.3 0 1338571.7 743294.8 705524.3 1738012.2 1310002.1 1182423.8 0 0 2017530.6 665036.1 0 0 1223885.1 595050.6 2015948 1511606.9 677595.8 720608.2 1347039.2 915482.9 1137120.7 1379635 1181060.4 2013706.6 0 504848.5 1478000.1 0 913244.3 1404930.8 1505007.8 0 537988.2 1698274.2 0 979049.7 1073453.8 851976.8 804700.3 1108103.7 1817646.2 969735.1 1188741.1 0 1000081.2 0 1373301.3 1227442.4 2194849.5 582277.9 531957.5 2236597.4 1147735.6 0 1702331 1167904.1 1716601.1 1165197.1 1268203.9 1427132.7 790367.9 1694789 1089338.6 1241231.5 2200023.3 1619916.5 1205056.1 1711035.6 1819367.8 2415445.2 1188695.7 1318368.8 800844.8 1854623.3 1263521.1 1203500.2 941112.6 457084.7 794487.8 863136.4 717393 1192475.7 1190987.8 1291099.1 1015701.8 1538146.9 1441424.2 328189.9 1388146 1407996 1687678.7 2100947.2 1155584.5 852375.6 1657326.1 1246067.2 1210989.9 1043931.6 845951.1 1539141.8 1600898.7 725851.4 1171789.5 1283502.2 1405548.2 1293914.1 1247766.1 1472948.4 891176.6 1378060.8 634544.5 2776302.8 1268064.8 1486420 1261131.4 236.1727_206 C11994;C20131 10-Deoxymethymycin;YC-17;Aclatonium M+H+NH4;M+NH4 Multiple NA;NA 236.1727 206 4;4 236.1775_26 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 700944.8 0 0 11937761.8 0 6134166.7 0 0 41347945.8 86441 0 0 39728757 0 0 0 0 0 3154372.3 0 16465925 4798898.2 2419953.3 0 0 24955196.5 0 0 0 0 0 2346380 0 0 0 0 0 0 0 0 0 0 0 12717691.8 0 31488143.9 0 0 0 22141772.5 0 0 0 0 0 0 0 22758537 0 0 0 0 231413.7 0 0 16592085.6 0 0 0 0 0 0 1022938.4 0 0 3939445.8 7437656.9 0 0 0 0 0 0 0 0 0 0 0 3016345.4 1155242.9 0 548371.1 2111952.2 17694492.1 0 0 0 0 12018842.3 0 0 3890683.1 25275717.1 7906225.9 0 1191971.3 26529212.5 0 0 19289386.4 0 23041975 0 0 0 2872112 67631588.4 9748970.3 0 0 6398647.7 2650661.1 0 18208033.9 8052001.2 0 0 4059792.1 14699855.6 0 0 0 0 0 0 0 0 0 0 42633194.9 0 0 0 0 15157060.1 0 0 0 3044069.3 0 0 0 0 1396252.9 0 2154340.5 0 0 0 0 3878161.1 557335.6 29780773.7 0 0 0 0 1536541.2 6975896.8 0 31535112.3 0 0 0 0 0 7265790.8 0 0 1525007.8 0 0 0 0 0 0 0 0 0 0 0 15664922.8 0 0 0 2915854.7 3298961.5 1339552.8 1919752.7 8153901.2 0 0 0 0 0 0 24293510.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4744839.6 0 0 0 0 0 0 0 0 0 0 236.1775_26 C07073;C10751 Lidocaine;Angustifoline M_[+2];M_[+2] Multiple InChIKey=NNJVILVZKWQKPM-UHFFFAOYSA-N;NA 236.1775 26 2;2 236.1841_26.3 0 0 0 12840896.7 25134693.6 17030741 15129724.2 17952366.1 40879628 15734215.7 17027144.1 0 16491920.1 0 0 56508502.4 16465170 17575071.5 350402708.9 13607314.1 200311926.5 13647948.1 14165313.1 1024644106 20580188.1 17096728.7 0 976173800.3 12946156.5 12701093.5 13426378.2 13185281.3 0 95752920.2 0 447877998.6 152999094.6 90944829.6 0 13940099.5 629899072.8 0 0 15090883.6 0 14788591 92703874.4 0 0 15093631.6 0 0 0 0 34152183.2 0 17926676 31069399.3 422286468.3 0 854509657.4 0 0 15184356.4 608265477 0 0 0 35793876.4 21611108.3 295710.3 13722123.5 625350082.7 9727268.1 0 0 24377880.3 78973047 0 0 613748614 0 22531415.3 0 0 0 5919626.8 55549648.6 0 0 199352748.8 245068456 981683.4 0 9731798.9 0 0 3447603.5 0 0 0 118588.2 0 69277970.9 20129801.2 539062.9 23827024.3 33469096.2 404333825.4 0 0 0 16954367.1 271461578.1 18549102.2 0 74188985.1 517889862.1 191932024.4 2140220.6 27199130.8 581049348.4 1820366.3 0 419414206.6 0 339973520.8 1340903.3 10682070.6 0 65914711.5 1430065970 215074703.1 0 75127576.7 164013942.1 43006443 28690189.1 341996616.3 201052282 0 0 116201439.4 322405387.1 0 5144799.4 0 0 0 0 0 0 0 17231759.4 996410611 0 26104529.1 0 0 411297119 0 0 0 98609545.6 0 0 120261455.4 0 49250658.8 31165962 73471817.5 0 0 0 0 144122340.3 59061608.6 699276894.8 0 0 24818042 0 60630939.8 282151919.8 0 772664376.7 11172125.6 0 0 6664284.6 4261553.1 199410356.6 0 0 84264620.5 0 0 0 0 0 0 0 8385295.9 48815862.2 0 0 571383363.1 22030462.1 0 128053815.2 98122080.1 106569849.1 91246521.1 85156487.3 243256508.2 84039286.2 0 0 0 0 0 752885524.8 14553451.4 0 0 8787925.4 0 16264258.9 0 0 6052478.3 10928007.4 0 0 0 19855298.2 137460058.6 84846724.8 69436313.4 13822410.7 0 43405252.9 10174841 0 0 0 0 236.1841_26.3 C07073;C10751 Lidocaine;Angustifoline M_[+2];M_[+2] Multiple InChIKey=NNJVILVZKWQKPM-UHFFFAOYSA-N;NA 236.1841 26.3 2;2 236.201_24.5 1681302.1 0 0 0 4804487.2 1600518.5 0 6764902.8 6582037.9 2236655.2 0 0 1929489.6 3278307.3 0 4362129.7 3037371.8 21254264.2 29549366.5 2114281 4750436.2 0 0 0 7225708.9 0 0 0 1669168.5 9386874.1 10024620.6 31063322.9 17324464 0 3605702.7 0 9461192.4 0 0 7920038.1 0 10558271.3 2679423.2 4577513.8 1705737.5 0 14304553.2 1809299.5 0 0 0 0 0 0 21548191.4 19359514 0 0 0 0 19444380.8 0 0 0 0 9301583.1 2013239.4 0 14496839.8 0 4617490.4 0 3422188 6075727.7 0 0 0 1066135.6 4725212.7 799361.2 0 1856693.6 2918891.9 0 0 65863.6 16738729.5 0 0 5248536.4 0 13051321 0 0 2128254.7 1600780.2 1025477.5 0 0 0 0 0 0 944654.7 3806841.9 0 0 0 14558162.5 0 0 7622677.4 9771535.7 0 0 0 4459298 0 0 5648000.8 0 4804528.1 0 0 17206692.4 22617795.9 0 0 0 0 0 0 10460474.1 17762213.2 0 0 0 0 0 9538826.6 0 9036705.2 0 0 0 4822154.9 0 0 0 0 0 0 5248728.5 0 0 6878479.1 17082876.1 9396671.6 59791.3 0 1005434.2 1407336.5 0 6504060.1 0 0 5642944 0 0 8717883.9 0 0 0 0 0 0 4031315.1 0 5937960.7 0 13884055.9 0 0 0 0 0 0 11747299.1 0 27157258.6 0 6010908.8 4490446.3 0 18627889.6 0 0 0 0 0 0 0 0 0 0 0 7653570.7 0 0 0 10738725.9 1472278.7 6570223.5 3172147.9 14315799.2 0 631700.5 0 2726459 0 3720276.2 8607483.1 0 0 8997441.1 0 0 2514522.8 0 2587522.8 3057687.2 35505432.2 0 6290934.9 11744750.8 11109520.8 0 0 8575048 952176.3 5422149.1 4742721.9 186129.4 0 0 0 0 236.201_24.5 - - - - - 236.201 24.5 4 236.2754_61.8 0 4195997.4 11354536.7 15479555.2 2182904.5 4006915.5 0 4973217 0 0 0 9729794.2 2005724.4 2320881.9 9710268.9 4075835.1 6360961.3 7164314.2 0 0 0 10771858.8 9978926.8 0 0 5973613.5 16206898.4 0 0 8623836.6 0 10802925.6 19433948.2 0 0 21600061 2107198.4 18492904.3 10600265 2491643.1 0 2663194.3 11031929 1742563.6 0 0 9084959.4 3407156.3 9369957.3 4979040.3 1014645.6 0 0 0 0 4251379.5 0 0 7604234.8 0 0 0 0 0 0 0 4072145.6 0 0 0 6588095.3 6908340.6 0 0 0 0 8645675.1 0 0 0 0 0 0 25170110.9 6984860.5 15435881.8 2082705.6 8218543.9 0 2751434.7 17149485 0 4084684 3818597.2 10239367.3 0 0 7587273.8 2460417.1 9423548.6 1509291.7 17960501.3 514323.7 5389291.3 0 5443363 0 0 2243499.8 0 0 12663996 0 0 5272917.1 7518490.6 0 10659303.6 0 6427772.7 3412350.7 0 12641567.9 11642320.9 0 0 0 12947966.6 5685609.2 4139464.1 2011930.9 0 0 0 2150507.8 8314953.1 9954355.8 0 3718699.8 20841719.1 4598926.1 10537038 1054292.4 8135237.3 0 0 0 0 0 3544591.8 1401056.9 3082473.2 7404946.2 13985688.1 0 12641885.1 1736442.5 2100399.8 7142608.9 1975590.7 16157069.3 4947066.6 1822683.2 3313189.5 7106995.7 0 2892579.4 2733832.6 6180548.7 0 11750300.3 2112867.5 20924550.3 6673432.1 4275017.9 8707546.4 0 0 0 9699111.5 0 7752763.3 4671122 6129388 12059606.6 6512256.3 20215023.7 0 0 0 8056187.5 0 9371038.9 4642080.3 0 8477430.4 10805837.4 22885209.1 5971162.3 1624438.4 6797843.7 2168225.6 9228155.6 3249898.4 0 4921892.7 0 0 0 0 6992847.2 2059931.9 6544858 0 10315679.7 0 0 16194329.2 14513700.8 10632212.3 6821865.7 2483875.7 6734005.9 23335961.2 7938513 4230836.6 7967767.9 3470868.9 2060196.5 16158231 6495933.8 5453551.8 8602996.2 1765283.3 0 2314804.9 14036472.8 4282765 6254703.5 3818965.2 13063370.1 4302103.2 1941534.5 7553782.3 20832583 7745441.3 6299136.6 236.2754_61.8 - - - - - 236.2754 61.8 4 236.9067_17.4 1410772.8 932148.9 885182.4 823243.7 823937.2 863295.2 830134.7 723712.2 839681.5 791759.7 829391 814409.6 874935.8 728207.4 750933 688232.2 663832.9 638604.4 702448.4 745206.5 725899.9 764467.2 598371.5 660355.3 665164.5 756229.2 832781.6 786354.7 656699.2 742963.4 707308.1 591220 685601.9 646091.5 842816.1 682074.9 656987.3 689177.7 805979.6 871600.9 896091.2 788533.5 586254.7 843116.3 838010.7 791705.5 751842 706570.1 814783.6 892847.8 958649 753314.3 823094.3 1031221.9 1240785.9 307917.5 896602.3 834352.9 663633.1 818155.2 1028708.1 792386.6 860894.5 728250.3 821294.2 784567.7 818557.4 849539.8 845686.6 846800.2 757803.5 781347.6 804387.5 788805.5 868899.9 793463 972816.9 914637.9 726156 822570.1 824488.4 854453.2 846600.8 733537.8 736938.8 755593.2 807868.2 714799.6 712704.9 635735.3 717088 707540.1 684961.5 742043.4 716448.5 716936.2 715787.1 807645.1 731743.9 677138.3 595861.1 572552.8 687463.8 935937.2 858166.1 870127.7 862700.3 864610.6 751196.1 923952.9 1024378.2 884976.4 869464.5 723396.9 780940.7 759833.5 836793.3 917971.6 727225.7 747209.8 717500.2 759185.4 730010 706065.2 706591.8 523810.7 902400.6 642839.2 730639 746208.5 714140.6 710177.7 747959.5 788276.9 756506.7 715915.8 679638.8 1312735.1 730470.3 757663 795283.6 790739.7 791181.9 732111.3 732674.7 918591.2 636467.5 894617.9 824220.8 443037.9 399330 559722.2 781870.5 701876 922193.2 637464.8 754767.4 742758.7 804994.8 753475.7 682132.2 773464.6 766402.1 748301.4 551793.1 863756.7 700068.1 739468 782938.5 829230.4 866929.8 811214.6 965661.6 1129888.3 705722.4 753597.2 864328.5 887233.5 784672.5 786216.2 823523 767718 850786.3 925575.8 860088.1 835218.9 829616.7 794868.3 851075.8 859710.6 859435.6 826270.7 855301.1 897932.9 846371.5 876535.5 645707.3 968656.9 652082.4 518603.5 619595.4 582681 742477 807901.2 751669.8 739450.4 842724.9 848381.3 826916.8 726026.3 747528 813063.1 961745.7 987671 879015.6 859940.9 777640.7 877166.3 838129.5 880221.6 773991.2 542395 891073.4 739651.2 719015.5 807580.4 771777.5 849599.5 748764.8 801823.3 806356.1 778303.3 817305.2 815107.8 1418064.5 812387 843382.7 797258.3 826685.9 840512.9 862976.6 778985 822155.8 789022.5 773574.7 770908.8 808078.3 236.9067_17.4 - - - - - 236.9067 17.4 4 236.907_69.6 562664.5 238231.5 293242 499406.1 619927.5 1059611.4 3761177.9 6677092 530296 532221.8 429969.4 130396 275961.7 2249482.5 697167.4 304083.5 610814 0 363498.4 439581.8 2166443.6 810917.5 2179623.4 2111268.9 137994.3 488813.3 89148.3 88730.1 1714084.2 606968.1 227744.8 105474.3 2257336.1 562297 2251573 139775.7 333107.3 153187.9 109214.2 161802.8 110309.7 261586.5 1096296.2 75205 513793.9 351383.5 82932.5 2471512.8 45099.8 618674.9 9833.1 916568.5 3289201.7 2163313.2 350529.3 583029.6 262810 876980.4 3091122.3 1208956.4 1381518.1 1275363.4 909271 102313.4 917942.2 151141.1 319595.9 326771.1 377546 160890.9 435443.9 295666.8 909554.4 1253288.5 0 654160.5 0 63648 164804 35807.7 176403.8 1346189.7 496371.2 0 0 38826.5 80417.5 0 53130.2 0 0 277440.6 1258157.9 4042604.9 1534889.7 449175.5 6016632.7 83199.3 477447.9 880223.3 671858.6 6020230.7 845466.7 450532 476703.4 586485.9 510155.7 341873.6 441235.1 152901.3 467712.1 287876.5 1194914 301577.1 154170 816051.8 1308818.9 563041.5 698277.4 23225.4 25837.8 132979.3 0 151245.1 30882 551207.8 1255706 66303.4 160682.4 1093451.5 186444.7 390759.6 563398.9 423817.5 297389.7 177421.4 160768.5 1389952.4 1065856.8 84427.4 174402.7 72750.2 590194.4 728345 625023.6 430678.7 1906411 2693332.1 5292635.4 0 410189.8 0 0 227455.1 217480.6 509336.1 1193596.4 1156585.3 832123.7 357722.4 0 1288124.1 1309041.1 183917.6 2556882 891249.8 928404.1 1459475 1036602.6 0 0 2282024.2 585164.4 1866419.2 0 0 20032 576304.5 736386 2408597.4 595861.3 1651113.7 296962.4 856439.9 0 1329986.4 715361.6 0 164152.1 121463 465957.4 0 929207.4 286655.4 78716.1 0 2825962.6 1646534.6 0 911960.1 286681.1 115725.6 976613.8 1562079.5 136208.7 161463.2 873534.9 244831.1 227474.4 7214192 1169116.6 289766.9 1208004.2 1215300.5 203542 114401.6 0 578439 378552.2 430302.1 0 910315.6 1429098.3 916973.9 0 1098736.3 112066.8 160052.7 319995.6 790915.7 429447.5 405623.8 0 762386.5 2260279.4 317086.2 589677 0 345733 247999.3 535499.6 228845.1 174352.1 867954.1 112520.9 121098.7 230800.6 236.907_69.6 - - - - - 236.907 69.6 4 236.9724_77.4 2339857.6 1490924.5 1075872.9 2708859.9 2446225.5 1360249.2 3343910.3 5160207.8 2498391.7 2257619.1 4693075.7 2378843.7 2010866.2 2190215.5 2893756.7 2333317.7 1441616 1246848.7 3091395 2689679.1 2413257.8 957777.7 1202567.6 6401405 573248.5 2148176.1 1198845.4 1041580.6 1814166.4 618217.4 0 404067.6 1259598 2247039.8 3506242.1 1159804.7 1858849.2 2961353.8 194252.2 969205.2 1895543.8 1342263.7 3040933.8 4074517.8 0 78646.1 1275071.2 789984.3 0 4248127.4 973869.4 3042672.5 4524895.2 1925129.5 1512963.5 3914956.1 811392 1297489.2 966929 2718809.9 1698762.4 2308765.5 1564183.9 1335059.6 2517525.9 4315768.6 2848998.9 2997124.7 3231577.7 2080942.8 3223727.9 1597851.4 964307 4319427.7 2174803.8 1323681.2 1122615.3 2230702.8 1089672.7 1054130.6 1444529 2112495.1 3458780.6 3235282.5 434228.6 2522844.4 7999447.5 1863624.4 2336563 467649.8 1115281.4 2806638.7 1377097.6 344075.8 1142002.1 2025721.7 1665019.1 0 1866212.6 0 0 1931157.5 2026695.7 862938 1430457.6 3385881.1 4639981.6 1350286.5 558166.9 1652695.8 1805722.8 1762525.9 1857846.4 1600821.6 3281069.9 725231.6 4079786.4 1599690.7 1564920.3 1816603.1 767575.6 4011625.1 1642378.2 0 936642.7 3381230.8 7431849.4 2292387.4 3494632.1 1282564.4 424751.5 1711224.2 3913084.8 2216070.6 642135.9 1648604.2 1141589.6 0 1830516.5 2200080.8 644247 3636534.9 1836999.8 896757.9 1845075.1 1606161.2 2091371.1 0 1786314.7 0 4803816.9 2301736.8 1601345.4 662100.1 4228413.6 1614325.3 2798934.6 3503173.4 547371.5 2009464.4 343389.6 2275374.6 1904430.6 4101680.5 3812212.4 2209731.7 2545233.4 2803300.9 2791422.8 1584029.5 1087971 1664583.8 542469.7 3087230.9 840644.5 1387121.1 301529 2850690.4 835564.5 2514439.4 1297995.8 634486.2 3210581 581424.9 2158468.7 2455868.1 6187413.2 1314864 1935871 504134.5 561600 2137282.9 2065425.1 1419000.6 1142253.8 1767649.5 4590757.9 1659975.4 0 0 0 0 2994890.6 1844551.2 1540899.4 1761496.1 2525809.7 3516081.9 1242007.5 1111116.6 3088631 514771.2 2872845.3 1233905.9 0 1128334.2 3225727.6 2725996 0 931959.3 1024227.9 5537224 0 0 242237.6 2613403.3 310597 820259.1 2654960.5 2861708.1 348154.1 0 4785233.6 740611.4 0 1645470.8 0 1163747.6 2871827 3224883.3 2133455.3 1075185 3747419.5 0 1140734.8 0 4236839.8 236.9724_77.4 - - - - - 236.9724 77.4 4 236.9859_22.2 120302.9 265411.3 275499.8 345127.3 433355.5 419476.2 501967.4 539163.1 534083.5 501293.1 1813398.2 611119.6 562324 1442124.1 566794.8 2196257.7 629565.5 508823.4 598252.4 561147.2 594686.5 542978.4 590501.5 4469964.7 269044.7 404026.1 804792.3 471699.6 505622 513743.3 618077.4 858710.6 939530.1 617055.4 504182.4 766813.7 1150542.4 1042611.9 615163.5 0 825296.6 0 192652.4 0 0 0 0 0 0 0 0 255416.3 236004.3 243288.1 4084077.7 0 596522.4 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246464.7 266073 252665.9 267904.2 223606.9 271002.1 0 0 2619743.5 0 223759.4 163301.4 217905.1 161546.3 214971.4 223312.2 243245.8 3768624.7 443284.6 219138.2 282427.4 0 2220680.4 363870.3 262958.2 212021.4 274372.1 309296 284340.3 251298.2 292818 270882.2 243571.7 0 0 0 0 366217.6 0 0 0 0 373314.6 0 526263.9 0 206501.8 320637.6 288913.4 284850 272748.8 0 298426.5 2066106.2 303065.8 357041.7 316199.6 236.9859_22.2 C19544 123-Tris(chloromethoxy)propane M+H Unique NA 236.9859 22.2 3 236.9982_75.7 19446999.8 0 2386006.9 14322620.7 1771529.7 1397454.8 7181726.9 7714564.4 3673328.6 7005930.7 0 0 19010856.2 4872161.1 4098247.9 0 6404014.1 0 0 7500965.5 4293229.6 336045.8 2502159.7 0 1410260.3 58594742.1 105195648.3 0 0 0 0 0 0 0 301000.8 19514460.5 6692479.9 497765.7 2120173.8 0 2409672.7 1298048.1 0 0 11856804.8 0 0 0 8651961.3 19035863.1 841362.6 3225088.2 81359541.5 76238483.8 2085535.3 436505.6 939148.6 1852592.7 759221.6 671588.9 1109571.5 0 912708.1 624653.2 963557.8 855132.8 472868.7 1020201.3 716894.5 516294.3 0 403912.9 811036.4 1661218.9 79075870.6 75292469.1 1833201.5 1518904.3 1228440.7 744685.4 0 586589 0 1827997 1150661 1740815.4 975445 0 0 1354543 1986930.8 0 1147102.4 752084.9 1227984.6 1725855.3 344761.7 41325271 35970627.9 3135863.1 899479.7 60800886.6 46507660.4 576901.8 0 218247.9 0 1786633.1 305086.9 774184.7 383831.2 0 28719.7 0 0 0 0 0 601634 0 0 5108160.1 0 49459471.3 11767.5 1373281.9 0 487351.9 4895828.7 1367418.4 325846 0 0 2014433.2 0 15008953.2 0 2437724.5 612152.6 0 0 0 0 0 478277.4 509949.3 75161445.7 83562652.5 7776790 4238576.5 45603285.1 3003740.4 0 0 1116400.3 0 0 1477674.2 0 0 0 0 0 0 0 97316 0 0 0 0 0 0 4436910.3 105846313.5 4028498 5794082.6 0 169319.7 537825.7 2708344.2 0 95585.2 1654831.6 2134537.3 8208178.2 4758788.7 1619127.8 3353257 1288796.1 335687.7 0 258744.4 1518600.7 3275025.3 0 1831994.5 40290865.7 16418775.9 596775.7 844043.5 51770201.4 60156807.5 2263817.5 0 274488 0 66754.2 792282 318844 0 0 0 0 823133.5 276744.2 1309477 0 1933954.2 0 1285475.7 985064.8 0 86261905.9 85334129.8 4113105.4 0 0 0 0 0 0 0 1516366.3 0 0 0 410594.7 3025630.9 5718433.3 7916085.5 720560.3 0 2590843.1 12838686.5 15980021.8 0 1144972 236.9982_75.7 C14182;C14268 13-Benzenedisulfonamide;m-Benzenedisulfonamide;Fenpiclonil;3-(23-Dichlorophenyl)-4-cyanopyrrole M+H;M+H Multiple NA;NA 236.9982 75.7 2;2 237.0085_92.4 1763355.6 1172684.9 0 534086 1418316.7 1015750.5 1366009.8 1034538.7 920963 1313804.5 1782746.1 0 2541127.6 2234158.2 1503493.6 434501.8 1948606.9 0 1239179 1770271 695109 0 2724793.5 1289949.7 0 0 0 1552043.6 0 6000208.9 0 0 2553642.5 0 1928678.4 0 1105418.8 8251008.5 0 0 829416 0 834379.5 0 0 0 0 0 0 0 0 5224612.5 7296526.1 6310323.7 0 0 732041.4 2003162.2 0 830099 662418.4 2174280 707880.2 1356639 1209202.7 1141689.3 2160541.3 1083816.7 1099131.8 1036571.7 1034829.3 1195412.6 0 1264574.7 5899994.3 4821120.3 1126904.3 1243704.5 0 877510.6 1114337.3 1344710.4 1179800.8 885058.9 0 0 1377717 1915437.7 0 0 806584 1335967.7 972296.3 0 1635788.8 679254.3 1853708.1 0 0 4084759.8 3431367.4 808602.8 2888537.7 1593831.9 0 0 1465149.6 2173806.5 0 2866429.6 723069.4 0 1547272.8 884184.4 1825274.5 0 837841.6 0 147874.9 779995.2 0 693206.8 0 0 0 808454.6 2394184.5 0 0 950307.2 4811267.1 0 643602.2 610784.4 0 355507.6 0 0 0 0 0 0 0 0 2875523.8 845654.5 4407984.4 6967721.9 5292640 6090010.8 852373.9 5091120.6 0 0 0 0 0 897412.6 0 0 0 0 0 0 1443779.4 1021343.4 0 1633117 886580.5 0 0 0 1444942.2 6626024.7 0 1250069.2 0 825000 704210.7 3677380.8 959461.2 1018422.7 710985.1 0 0 2777222.7 1667163 0 0 1283437.6 0 2077511.8 0 0 0 0 1123896.4 0 0 725401 0 1796017.1 1263599.6 5145330.6 0 868664.4 7131276.2 1860840.2 0 1437930.4 2881538.4 0 1314589 1070030.4 0 0 1058306.3 0 0 1031953.3 2203355.8 2515866.5 2068159.7 3249975.2 0 0 0 0 0 0 0 0 0 0 0 0 0 472339.9 1302476.2 262175.4 0 959324.2 3431846.6 0 539538.6 0 1075854.5 237.0085_92.4 C00119;C02884;C19240 5-Phospho-alpha-D-ribose 1-diphosphate;5-Phosphoribosyl diphosphate;5-Phosphoribosyl 1-pyrophosphate;PRPP;Ribose triphosphate;D-Ribose 5-triphosphate;Nifurthiazole;2-(2-Formylhydrazino)-4-(5-nitro-2-furyl)thiazole M+2ACN+2H;M+2ACN+2H;M+H-H2O Multiple InChIKey=PQGCEDQWHSBAJP-TXICZTDVSA-N;NA;NA 237.0085 92.4 4;4;4 237.02_293.6 3181094.3 1947584 1243212 1054406.7 1542878.6 2098208.8 1499210.9 1929170.3 1954502.4 2195824.6 2082375.3 1506586.4 1768583.1 1544924.1 1727412.9 1478138.8 1645886 1849962.3 1630275.2 2159919.1 1564151.2 1641188.1 1496840.9 1891229.6 1742465.3 926216.2 925009.8 1354618.4 1609167.9 1578424 1400627.3 1483125.8 1442850.3 1388907.7 1577880.4 1396626.5 1438860.4 1372290.7 1269382.4 0 1307722.2 1422296.3 1333984.6 1333566.7 1409980.8 1227720.5 1308661 1285463.2 1092820 767900.5 604693.2 1522944.5 0 0 648637.9 1399290.5 1248343.3 1445238.3 1481300.3 1805843.7 1708773.4 1513195 1805125.3 2358688.3 1993656.7 1775733.5 1685849.6 2076716.3 1929084.6 1581581.2 1570086.5 1541414.2 1695976.9 2057434.7 0 701934.8 726803 1174000.2 1366602.9 1614854.9 1376295.9 1323979.4 1364254.2 1428959.4 1415819.1 1346884.3 1728217.5 1708655.1 1341667.9 1061283.5 1433468.2 1309883.3 1363464.7 1264780.9 1362700 1407617.5 1522784.9 1075510.6 397755.9 566355.6 1237016.1 1042424.9 0 1570628.3 1906809.1 1891719.6 1405191.4 1466066.6 1648261.1 1105938.7 1460198.3 1431068 1262272.9 1208652.6 1315084.8 1608856.7 1594698.1 1964651.3 1446443.5 1111563.1 1102856 1234689.2 1321390.9 1212858.2 1080369.1 1577246.6 678202.8 974785.2 1523774.6 1401312 1204338.5 767872.8 1483674.2 1420879.7 1450897.7 1461587.3 1136610.9 2643163.6 1785196 1646988 1418493.9 1567374.6 1476468.5 1692378.3 1184172.6 1539660.8 0 0 0 0 1206272.3 1538057.7 0 0 1552142.1 1312545.4 1952132.3 1684261.4 0 0 1596871.2 1629691.2 1928226.1 1424763.3 1869537.9 1822812.7 1778320.3 1592021.7 0 1727708.2 1575349 1473671.6 2501339.3 932521.4 1473166 1371404.9 1186034 1120037 1307033.4 1332607.6 887342.1 977257.3 1461798.2 954355.9 0 629006.4 976714.7 1755208.6 1339307.1 1144964.4 786516.2 1440889.9 1002780.7 837476.7 1101455 0 1233273.1 1410561.2 0 0 1685797.3 1834052 1817470.9 1686738 1080937.9 1447915.3 884613.6 1537532.3 1005497.2 1239177.3 1622067.2 1272942.3 1985808.6 1497260.7 870495 1047434 1393173.8 1376751.6 1332328.3 1180101.2 1473927.3 871874.4 1683632.8 1359036.3 0 0 0 0 733614 0 0 0 0 0 1416211.1 1141808.6 2142112.3 1515297.6 1751798 1407769.7 574818.9 706249.5 1677320 1024191.5 1863827.7 0 1133878 237.02_293.6 C15348;C19062 6-(Allylthio)purine;SWEP M+2Na-H;M+NH4 Multiple NA;NA 237.02 293.6 4;4 237.1171_26.5 1098030137 450008357.1 510397245.9 494651502 1103499937 591090416.5 602595754.1 625750424.4 590477412.6 678992353.9 605410989.7 667695047.4 620224795.8 644550569.3 644936585.1 629070240.3 613995851.8 652787142.8 563791170.2 653369645.6 667226730.1 647567658.1 603436098.3 626029681.4 657061629.1 442130381.1 424122947.3 572970203.6 616282596.3 588812648.1 653961866.3 628272277.7 623986614.5 661607078.7 664885543.1 569450037.2 637663360.2 651268291 579702622.3 783052256.9 790369653.4 682723040.5 720634975.5 1224101498 1217823043 1037512457 1273527117 1360524619 402627007.3 403632122.3 921295897.7 406197299.2 198028345.9 212315160.2 786533776.9 653362392.7 793044469.6 878906577.3 688151764 827974412.4 645531844.4 710651372.5 716434909.2 691418823.1 713752491.4 1030923670 714265090.5 866332084.9 753371080.3 782018234 770206762.2 785064898.1 681693791.6 810751711.6 265479167.7 267530645 688445656.6 773715589.8 809556356.2 773069920.7 665984170.8 662155207.2 839407058.7 882030100.1 900152535.9 695634367.4 829183774.2 775776788.3 779711114.4 777371700.3 842697039.1 794980321.6 756628720.3 790533241 848451648.7 872277606 678943441.8 275343851.8 273442740.5 504761633.9 485736058.2 367133214 372781880 418863040.8 784475549.9 837963475.1 882885215.8 785510855.4 753224302.6 823650647.7 741409758.6 700493905.3 731297694.2 717869502 720364056.2 763680939.4 745327191.4 718648363.3 780552924.1 755522136.2 692556189.6 763983435.5 820520163 390142665 861989093.3 778845103.7 685866583 771413884.8 611295392 818001818.1 699264379.2 714236126.9 925807519.7 795468427.5 842533907.3 451095631.5 612941114 1105374887 587236008.6 1716260895 980217299.8 672909285.8 892382514.8 901088701.8 739014878.8 546822309.5 389634483.1 374240251.3 484412009.9 629068189.9 294289699.6 443321485.2 240942789.4 383214816.4 621039331.1 236496519.8 840686293.6 783908260.2 790897072.2 838462930.4 762692418.9 757109944.3 821655332.6 908568008.1 828564596 1047307564 793790354.2 980963841.4 389969286.9 812198733.9 911647728.7 837057788.8 774976232.8 301086450.8 393874818 716083534.5 821843989.5 429054898.3 636771501.5 817775279.9 815477891.1 856747546.9 691387922.8 979085875.6 928849148.1 804760245.1 1014273098 785904530.8 741309583.1 767068071 735815672.8 735171313.7 884682484.2 783202986.4 532317753.5 708836521.5 421238737.1 295299712.6 572876667.9 501083616.7 289618687.7 279189275.9 750734835.8 747077720 807191444.6 1021802549 807828179.4 739804640 780006558.5 757201804.2 812384402.8 918070768.7 664251319.1 771245837 790761492.4 661928208.6 881060058.7 799067212.4 763975415.4 793819529.6 943437123.8 768163251 278788858.5 253326631.8 765109358.3 767917539.3 618017530.7 780117254.9 745533120.6 791886029.1 820032452.5 815245659.4 850087991 840138390.1 293108556.5 881654665.3 607931485.1 840804298.2 669518462.4 940590660.1 717711961.6 976953990.2 771901335.9 274955931.8 287000727.7 451805650.8 801720199.4 237.1171_26.5 C07261 Octamethyltrisiloxane M+H Unique NA 237.1171 26.5 2 237.1486_25.2 0 0 0 0 0 9499797.4 7953214.2 8384136.8 9950399.4 11318146.3 9268377.2 7666844.3 6763161.1 0 6494776.3 6284926.5 4109702.8 0 11802716.3 8279272.9 9309907.9 9944180.4 7673487.8 0 7924625 0 160805229.4 10309947.2 10353120.8 10066079.1 4841596.4 8278152.8 12229630.2 10405812.7 0 9350633.8 0 7887870.2 6840431.9 13978343.7 472706711.9 0 7728456.9 8020494 13128263.3 10166818.8 4776474.3 5539845.9 0 0 0 9284770 0 0 0 12216772.2 0 0 13285019.5 14176143.4 12405632.6 14622242 12342852 16574891.7 11852457.5 15196892.9 19616520.1 0 16792960 16197173.6 15649094 14903279.7 13184279.1 16340534.9 299234825.3 0 0 15532044.6 11816741.6 14539266.2 12413271.4 14256852 18984164.5 12718824.2 28552903.8 16753216.9 22353062 18008893.4 15754356.8 16990753.3 13202983.3 14397618.6 12583256.2 14667031.7 0 15632139.2 15708891.9 0 0 0 0 0 0 4203726.4 4096058.7 3824891.6 0 4840863.6 5156685.5 0 5128270 4021315.1 4753209.5 3965619.6 5982742.4 4349261.9 5110000.6 0 187650537.5 6015781.1 156483710.9 7567419.9 0 0 414990408 4656753.6 0 4249676.9 4556329.9 0 3928140.7 0 244562235.8 4202641.9 4622122.4 5181295.3 6006920.2 3872798.5 6382562 0 4522592.9 5224470 4169111.5 4111606.2 4558281.8 0 0 0 2892585.1 0 0 0 1459343.3 0 0 336887.6 0 661970 650731.9 0 208343076.7 0 0 333173006.8 1576293.5 0 5375904.6 1812725.1 2567134.4 0 1223983.1 0 0 0 0 0 1080689.1 0 183432.5 1994788.1 193791819.9 0 1383344.9 0 0 645776.1 0 0 0 149489.6 829355.9 0 2693810.4 0 1557074.5 0 0 0 0 0 0 0 0 23432122.1 30639567.8 19119459.8 0 0 21512718 0 20068850.9 0 41818237.4 0 21500105.7 17925011.5 35969062.7 0 0 36565246.2 17429306.1 19629626.6 0 0 23178449.9 0 16174034.4 23674670.4 18775688.4 32068624.9 0 30339601.8 16131668.4 0 11053543.3 18026330.3 28876713.5 15971049.9 23523191.7 0 17521071.6 17784964.3 14955035.7 0 0 0 0 237.1486_25.2 C14274;C14718 4-Heptyloxybenzoic acid;Heptyl p-hydroxybenzoate;Heptylparaben M+H;M+H Multiple NA;InChIKey=ZTJORNVITHUQJA-UHFFFAOYSA-N 237.1486 25.2 3;3 237.1576_29.8 0 0 0 0 0 21526744.7 0 0 0 0 0 22506989.8 0 12651793.1 16074619.2 0 0 0 0 0 0 21338709 7857244.1 0 0 0 6904786.7 0 12239479.6 0 0 0 0 0 16561320.7 0 0 0 0 0 0 0 27659065.8 0 0 30511622.8 0 0 6041330.6 0 0 0 0 0 0 8469928.8 0 0 0 7605131.2 7263869.6 0 5824445.5 0 5106020.8 0 7047780.6 0 396018.5 0 0 372282.6 2778364.4 0 0 264096971 0 1896103.9 0 12986525.8 0 7259883.6 0 0 0 4782511.8 0 0 9737489.7 0 1661948 0 6260057.1 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 381708 0 0 0 460254.2 0 0 0 0 0 6451993.2 0 0 0 9918541.2 0 152359149.2 0 0 0 4609164.9 0 7731084 0 0 0 0 0 0 0 6324929 0 0 0 0 0 0 0 0 0 0 7763498.7 0 0 0 0 0 5870681.6 9701843.8 8857436.1 0 0 0 0 0 0 0 11174368.9 7349954.7 0 0 0 8821163.4 0 0 0 4275784.3 269808412 0 0 0 0 0 18570846.6 12714762 0 16318764.7 0 14710168.4 0 0 0 0 0 0 0 11524203.9 0 0 0 0 22819296.5 2451761.5 3600104.6 16171922.5 0 0 0 10998304.4 0 0 0 0 0 0 0 0 0 0 0 14192520 0 0 0 0 0 0 237.1576_29.8 C07375;C17723 Procaine;Metabutethamine M+H;M+H Multiple InChIKey=MFDFERRIHVXMIY-UHFFFAOYSA-N;NA 237.1576 29.8 3;3 237.1696_20.9 1163095833 240669643.5 390296575.2 376412507.2 1096998946 0 72357334.8 306491125.9 72685166 247423440.3 72489723.4 72338614.6 72371982.5 239416079.8 72404643.7 226081350.8 72276562.3 313347187.5 76769387.4 237366769 72362422.7 72310868.3 72397817 72744252.8 72254808.5 238637799.1 184932783.8 73532950.4 73953599 72440738.7 72376979.1 72429811.5 73464138.3 73540569.5 73892669.6 72291438 242068580.7 72463613.7 72310409.9 0 289454646.2 420836297.1 81609534.9 492911508.3 648467979.1 76648429.4 72416311.2 0 72397208.2 0 911185302.1 318804477.1 0 50562003.4 614061215.8 0 874713589.8 643987613.3 38421690 37040892.6 41885260.7 453118928.6 45145986.9 37250511 43800771.1 39192676 43649857.7 638226098.2 37872567.5 37266604.5 37355293.4 37309622.9 44440334.1 38151867.7 37308579.2 267215968.7 799006987.9 43169635 456751956.4 48366426.7 38415921.1 43523084.5 336252184.3 369148657.2 0 317943383.7 40236196.9 37549705.7 41293298.8 0 37374971.4 37130474.1 41717409.8 37434303.5 518982353.2 347147906.8 37302611.1 353826266.1 0 664013245.6 347979490.8 142106472.8 198964029.8 231746068.7 316615367.8 9256695.9 694149286 432948022.8 9694697.8 916176184.7 8854013 0 10577376.3 9054520.4 13009315.4 282898052.1 0 292561590.6 303429515.2 9286991.9 254457381.3 9232635.4 921737704.1 0 0 302570372.1 9822059.6 442511778.8 9151484.6 616283349.1 424583829.2 9148279.9 583665301.4 9282585 500143652.8 164490782.6 334700728 9346664.9 9135358.8 9116106.6 13941787.7 9095370.6 9164499.5 9155383 14214552.9 398296554 0 9573640.8 0 599346758.4 160495136.4 379956390.2 0 194204122.9 0 0 189238957.4 221128760 218407336.6 0 0 304798234.3 686662638.9 0 194449618 492487231.2 203610281.7 0 0 299035768.6 240069624.8 370444197.6 650387003.9 0 337122812.5 175281778.7 215955011.4 0 0 0 0 500808161.6 161687575.1 815273323.4 768488180 201526931.7 844796852.9 0 289020350.1 0 0 165319582.9 234991523.8 659103908.7 0 293467607.4 103086103.6 0 142884075 470550845 208651707.2 329950431.9 0 0 0 224720556.7 0 626171637 313896251 637135219.1 310781187.7 483893114.4 0 407359469.5 312980129.7 0 0 680324258.4 643046221.1 307852424.2 357861889.8 0 0 136057000.4 0 639349785.5 0 319204886.4 0 0 440030607.6 187940421.9 190645156.4 696618878.9 0 347829898.2 0 0 0 502627974.3 0 353916702 171204046.1 66991226.8 328629244 447793030.9 658510974.1 237.1696_20.9 C16696 Dolichotheline M+ACN+H Unique NA 237.1696 20.9 4 237.1697_230.3 0 0 0 0 0 0 1082423.8 0 620584.4 582189.5 0 271408.7 0 1114661 0 878903.3 502490.2 0 1253008 925046.8 704439.7 718921.5 766159.3 1071578.8 315654.9 0 0 783828.9 1895994.6 718855.1 1367185.6 202549 671814.8 1698250.9 0 583018.3 1510077.9 787861.6 1230411.6 0 1093354.1 0 0 940866 0 752465.2 824367.3 0 628980.4 0 0 0 0 0 0 0 0 0 802194 583892.6 0 0 0 442707.3 792039.3 1037322.5 784231.8 0 1471298 699473.1 173326 1203565.5 1625791.2 1397278.6 561139.9 0 0 939225.9 0 214418.7 842771.2 597400.5 699492.7 0 0 809295.6 304145.9 1681350 877090.8 0 829220.1 1534173.8 815809.3 1395751.5 0 950543.7 888463.1 0 0 0 0 1011746.3 0 0 802930.8 802261.7 0 0 618200.4 0 721922.5 0 0 1474990.5 1021788 912106 0 1106430.7 1307097.2 0 581967.6 789805.9 0 0 0 792488.2 561340 0 639995.5 0 0 1115843.2 0 661882.8 492567.2 2237521.1 0 909094.2 1210823 510533.9 564139.8 1137591.2 594620.5 632844.5 403549.9 0 0 0 0 0 0 0 1190573.3 0 529846.5 965216.8 423258.6 586892.6 829631.6 777870 0 0 0 835565.3 508625.4 0 576486 0 905991.1 0 1195777.2 0 0 0 0 1124659.8 1935821.5 618140.3 564390.4 0 713069.3 0 0 0 0 821356 0 0 0 0 1534124.2 584440.1 1043621 0 1292815.6 0 535454.9 0 1574526.3 0 0 0 0 0 785524.2 0 0 0 0 0 0 0 896159.7 0 0 331432.3 247420.5 0 0 0 0 1178406.4 1924631 0 596149.1 0 877474.5 0 1048145.9 0 0 732782.7 967076.4 0 1076747.7 0 684628.4 862037.6 1306237.6 0 989358.1 0 1167734 1821912.1 0 0 0 237.1697_230.3 C16696 Dolichotheline M+ACN+H Unique NA 237.1697 230.3 4 237.1848_25.1 0 5315033.8 0 0 4299115 5129747.5 3609301.6 7242087.9 7009868.1 4502239.9 6166960.8 2402560.2 3381032.1 4444663.7 4248315.9 4143579.1 1602467.6 8972678.5 24957517.8 4595211 11650304.8 3838148.9 3819243.5 75820016.1 6111422.9 0 0 72946783.5 3972408.1 8935835.7 4709343.8 8855439.8 14202662.9 5899054.8 2557641.4 31666811.6 10190518.5 5211034 3356699.9 0 44979037.2 10338922.6 7120798.3 5982634.9 0 4171185.6 8590722.2 5302743.6 1257630.1 0 0 4870001.5 0 0 0 8227966.9 0 0 26822013.5 6270689.8 62831427.2 4396389.3 1060452.2 1614318.2 39584753.1 11016195.7 7127062.2 0 5301607.8 1649865.3 6155019.4 2576215.1 44183941.5 3613108.3 0 0 0 5458406.4 3111389.5 5056269.8 41438977.7 4123041 3114930.3 2862389.5 0 4825707.1 14950657.6 944995 6253901 5628088.7 9702238.1 15364070.5 1329464.3 542887.1 5608708 3712421 6889715.6 0 0 0 0 0 0 4664464.9 7444973.2 3120952 0 0 26071003.4 2717274.4 3147548.7 5981093.7 9090116.8 19262858.5 5171063.7 3227604.2 7624400.1 34187725.6 12047658.8 6806305.3 3943610.8 39392608.4 0 0 25804906.3 5060250.7 21331715.8 3112763.2 3818975.4 0 4296749.2 99107446.8 15549580.5 8290150.5 5532003.6 9508520.8 3852160.6 2178768.4 23370165.6 11754514.4 3877589.7 5282832.3 6861964.5 22953041 4774217.5 4255730.8 0 0 4065092.8 0 0 0 4320022.6 0 69364833.4 2262125.2 4666627.9 3353904 1773252.9 28113884.5 4321737 0 0 9833325.5 3481392.9 0 6620684.7 5601496.3 4484834.3 3902123.8 5509253.5 1840491.7 0 0 0 6704884.2 6015939.3 49806104.5 4114977.1 1967593.5 18009863.9 0 3831513.3 0 0 51726346.3 0 6054911.7 0 4962522.8 2799473.3 12779502.3 8433321 0 6888607.7 0 0 0 3688256 0 0 0 0 10557247.7 6016850.3 6695829.6 22870652.2 0 0 0 6552816.4 0 8343282.5 0 16642069.6 3710559.8 10687979.7 0 0 0 9032140.4 50181468.1 0 0 21443450.7 0 10333192.2 0 1035625.1 0 6557485.1 20898793.2 1263333.2 0 0 5229404.7 2116688.9 4657856.7 12078440.7 0 4938724.9 7776105.7 3610414.3 0 0 0 0 237.1848_25.1 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 237.1848 25.1 3;3;3;3;3;3;3;3;3;3 237.2213_24.3 0 0 0 0 1805105.3 3035997.6 0 605558.4 1110944.4 4328103 0 497578.2 1380603.7 0 0 1950521.2 1338763.3 7773065.2 7527688.1 3710527.6 6201678.2 2275686.5 0 0 3701185.2 0 0 0 5205038.8 3491983.7 316490.7 4000199.6 4314847.8 1430833 0 0 2441787.1 3083844.6 5291116.6 0 0 0 6800097.3 1873382.3 0 0 4941337.9 6992515.7 0 0 0 851371.8 0 0 0 0 0 0 0 1179054.2 0 4186947.2 3166618.4 3255082.7 0 4297310.9 2010425.7 0 2483890.4 1547321.7 5688051.7 2354330.5 0 1646683 0 0 0 31551.1 4321417.1 5951402.1 0 3018665.2 0 0 0 0 2951266.4 0 904629.7 0 126658 6742146.2 1669283.2 35942.2 0 3197237.2 6077737.8 0 0 0 0 0 0 0 3891591.7 3127466.5 0 1330736.2 4817805.2 3168130.9 1374266.9 4395029.1 3031062.3 348149.4 2891616.7 1111491.2 4928877 2200304.8 6647480.1 6233992.1 2237825.7 4091799.4 0 0 0 5000947.7 892686 2225967.9 1226110.5 0 246548.4 4740058.5 14142908.2 4585684.7 2241938.3 3837482.2 1393835.2 840872.7 3123770.4 3885301.1 1020863.8 2750078.1 269437.8 189215.2 1858153.8 2930654.2 0 0 807277.8 0 0 0 1514605.4 0 1104554 1017506.2 1683586.3 2066946.4 2202949.4 2852897.1 1727712.2 0 0 3314596 0 0 4027308 0 10268939.8 0 2392989.8 0 0 0 0 0 3611152.9 1084859.4 2129759.2 1501287.8 12357191.8 0 0 0 0 2800910.4 0 0 0 3392626.4 2359495.4 1731532.7 3876425.9 0 3172092.2 0 0 0 1272043.3 0 0 0 0 4302117.9 0 0 11176007.9 0 0 0 3993778.7 0 2004762.5 0 0 0 0 0 0 0 3252335.1 2734207.5 0 0 3590055.6 0 0 0 3136755.4 0 0 849018.4 722959.7 0 305656.7 0 0 3120434.1 1744038 0 0 0 1754274.8 0 0 0 0 237.2213_24.3 C08362 (9Z)-Hexadecenoic acid;Palmitoleic acid;cis-9-Hexadecenoic acid;(9Z)-Hexadec-9-enoate M+H-H2O Unique InChIKey=SECPZKHBENQXJG-FPLPWBNLSA-N 237.2213 24.3 1 237.5836_98.7 2527601.7 1230885.8 2881540.6 1179331.4 2056129.7 1112737.8 1245682.5 1077675.2 1401702.4 1047477.3 1438392.7 1113720.4 1276407.7 962090 854666.7 982349 985119.2 986772.2 1201539.7 1238051.7 1033312.6 1063798.7 1132757 1109157.8 1286398.3 0 0 1030247.2 1267389.4 1037464.8 933544.9 1292865.1 1259827.2 1097352.8 980547.8 1057996.2 1187056.9 968744.7 1009691.7 796237.6 1179194.8 1083783.4 922992.3 1695327.2 1568355.3 1527285.7 1711671.9 1716425.2 977900.4 0 1928629.1 0 0 0 1216098.7 1275365.7 1464620.8 945756.1 1524546.1 1462304.8 1626315 1482778.3 1880153.3 1384528 1802610.1 1504464.1 1405074 1550268.3 1988060.4 1870324.1 1008635.1 1222724.4 1259085.3 1502378.9 0 0 1218097.3 1748085.3 1395188.1 1437961.2 1377861 1871171.9 1958730.2 1345402.5 1140249.2 1056208.3 1025813.6 1235841 1415170.9 738429.7 1051492.5 1182249.5 910276.3 991152.5 1502740.1 1054205.7 1202880.9 0 0 772709.8 0 0 1302444 1041158.7 1844871 1397864.5 1626933.7 1202050.4 1580072.8 1555424.7 1699317.2 1522662 1754081.2 1585125.6 1656671.1 1825405.4 1029551 979083.3 920386.7 1307681.1 793741.5 726250.2 1062835.6 0 953668.9 1295254.6 1178949.3 1154839 879188.1 965132.1 1163166.4 961343 1463499.4 1105907.9 1325578.3 971495.8 1175261.6 0 420726.7 1927158.1 1192535.1 479394.3 1409966.1 1124117.2 1245525.7 1035944.7 0 0 0 0 561831.6 1426984.1 589855.8 635607.7 1824141.2 316246.7 1083046.7 1314170.2 1124588.7 1629525.6 1383620.5 1545530.7 1285589.7 1248360.7 561344.2 1534294.7 1347252.6 1381946.7 507555 1307208.6 1638300.5 1222591 1143329.9 0 0 1192511.2 1573524.5 1346696.9 1303613.2 1726381.8 1307511.9 1408493.1 590501.7 1401677.4 1614269.4 1450232.5 1422020.9 1039344.5 1720105.9 1473168.8 1396867 1752031.5 1640057 1233636.5 663483.7 874642.1 0 1128008.6 1784003.2 1184586.3 1255030.6 359449.8 1440429.4 591714.7 1743116.6 1531191.8 1393897.1 1266835.4 1503968.2 1559729.1 1568534.6 1442644.9 1403489.1 1862271.9 1531289.6 1568003.6 1620572.1 1522814.7 1358331.9 1420553.2 1793115.8 1454393.7 0 0 1610201.7 1363600.7 986614.4 1369157.7 1311752.5 1636241 1360854.1 1189057.8 1002499.7 1317449.2 0 1217720.5 1288091 1205723.7 1172296.2 1178996.2 841795.2 338771.8 1066501.2 896158.8 0 462155.6 906304.5 237.5836_98.7 C08339 Proteacin M+2H Unique NA 237.5836 98.7 4 237.8837_119.4 0 5204930.2 0 2770174.2 4881329.7 6151902.9 3880047.9 3107611.9 4245028.3 3867904.7 3037106 2133773.5 3293077.2 3715886.4 3788987.6 3682461.4 5133881.5 5070502.4 3108445.7 4260193.5 2836926.1 5327668 6083761.8 4100984.7 5501901.9 4865189.3 4902768.6 3675119 4464616.9 7417734.2 3115084.1 6458508.3 3914266.3 4013264 7041090.8 3832848 3979460.7 3623188.5 2662858.3 3373055.6 3515333.1 4824407.4 4134447.7 3304576.5 2243416.9 2863982.4 3469039 4259204.2 2590247.7 3789378.4 5164755.2 8688721.3 0 0 3865544.1 5294931.9 3977360.5 2149174.5 6456916.9 3620593.6 5250945.1 4311044.8 5161190.2 3878905.3 4490597.6 3919302.5 4781385.4 3541750.4 3843686 3533945.8 4251473 4297838.3 3020651.2 3741633.4 0 0 4075835.4 3280726.2 3397109.2 3566572.4 2849764.4 3059780.4 4024596 1475361.2 3991245.9 2412460.4 3711599.4 3993561.2 3607721.2 4867288.9 5080027.7 3664548.1 4011036.4 6415986.3 5237457.3 3475358.1 2853186.1 2880354.9 4916859.1 0 2482747.3 7436182.9 5241276.5 2585374.6 1815500.9 2493820.8 2930765.8 2768305.2 6737202.2 3943512.2 4156193.6 3603882.4 2989156.3 3524643.6 4641006.6 3500191.2 4056735.4 2516411.4 4517159.6 4311195.8 5236201.4 4123407.6 5090676.1 6283097.9 3023392.3 4080744.9 5776897.8 3430017.1 3248930.9 4438913 3378488.9 2468740.5 4026424.9 3578568.4 3990065.2 4287268.9 3854276.7 0 4469126.4 4475578.1 3705652.9 4118531.6 4130241.7 4129326.2 4328790.7 5125205.8 4698334.5 5736178.9 0 7144887.9 5049819.8 4235837.4 4982178.1 3298194.3 4852707.6 6599744.2 4719284.2 2839301.9 3633165.4 5129829 4788891.8 4444510.1 5795277.9 3971084.7 7078885.8 5412069.6 4572422.3 3198908.8 3355863.6 5385601.8 4161204.3 3967866.1 3791140.6 4827689.1 3974967.8 3441185.2 2433515 3337676 2842138.8 5602264.3 3097337.2 3522197.4 2239460.4 2449423.9 2596827.7 3852548.3 2315743.8 3432314.1 3802370.3 4297265.1 3786589.9 3123767.8 1751333.1 3795354.8 4787643.6 5025762.9 3485567.7 3655371.1 5381617.1 3496916.4 4910174.1 5987429.9 4099765.9 8140403.6 3134323.8 3900352.6 5980456.4 2996494.9 3898256.7 0 2724272 4805559 5176269.3 2850642.4 2847655.4 5062910.5 3502487.9 2864932.4 3105037.7 3602000.6 3390296.4 5369169.7 0 0 1911102.1 3356439.8 5606435 4628099.3 4485726.6 4148804.5 3785344 2257903.8 4277654.2 4554798 0 3646020.1 4373002.6 3363337.6 4584349.8 4742560.6 3658350.5 5113500.7 3497185.6 3151239.5 4649641.9 2223702.2 2094626.1 237.8837_119.4 - - - - - 237.8837 119.4 4 237.8917_55.8 4442534.2 2655490.8 3617536.7 2789627 4727259.3 5220893.8 4561910.8 2388256.4 3331439.9 4452730.1 4538245.8 3849536.9 3436983.3 2915932.8 3563022.6 2138098.7 4558768.9 3258348.1 3395547.8 3035924.3 4003433.2 4068433.6 5182487.5 3369122.4 4385097.4 2458429.8 5144103.9 5021161.8 4907006.7 5415049.8 2972951 5453697.4 3008494.1 3529558.3 4531502.4 2855230.7 3281534.4 3788965.8 3183457.8 2618486 3539792.5 2958453.9 2025095.6 2518404.4 3029282.2 3092122.6 3144761.8 4291302.8 2357705.5 2328211 1888992.8 2700854 3158815 5647170.5 3453515.6 5240908.8 3251737.2 3188971.1 4396462.9 3375684.6 4071516.4 4561320.2 3414491.9 3437853.8 5032677.9 4001800.5 3576341.5 3141058.3 6153629.7 3549303.4 3424494.8 3676108.5 3278177.4 4331289 2173287.1 2899521.9 3163615.5 5521781.4 3161238.8 3612677.1 3686058 3666680.3 4472813 3398153 5119218.1 3042693.5 3078362 3106105.4 2631541.6 2584785.4 4582268.3 2721584.7 2529390.1 5077976.8 3022263.9 3264503.1 2689591.4 2322146.6 2048068.2 2093359.3 2316285.5 1934831.1 3430383.9 4953503 3949880.7 2962098.1 4489615.5 3294611.7 3522772.3 4118891.3 4694897.3 3177933.6 3025686.6 3056810.6 6337527.8 3429296.8 3436554.5 2832206.9 2848003.9 3058207 3001788.4 3819495 2896422.7 2340617.9 4019782.9 3118983.1 5545759.6 3216634.9 2660483.1 3158826.8 2811947.4 2542380.7 3336332.6 2931655.9 4586381.6 3873539.8 2717623.5 0 4056796.2 3510125.7 3531731.6 4029719.6 3240767.3 2363210 3427027.6 4553456.9 2724315.1 3580266.6 4512405 3905734.4 4143562.7 1618138.2 2912579.5 2773019.3 3550751.5 3326370.9 3462239.6 3464757.9 2602866 4079840.3 3138721.4 3079406.8 4100834 3627850.7 3570619.7 7441096.8 3947234.5 3420502.2 3358509.8 6258514.8 3747771.8 3612295 4197945.2 2919126.3 1595174.5 3735774.6 3114515.6 4233017.2 2750008.7 4518321.3 3727141.1 2910840.9 2744526.3 2920890.7 3092600.8 2960752.3 3356691.2 2769532.2 3535373.8 3860975.6 3221342.1 3337219.1 2722260.9 4740117.3 4458956.9 3613560.6 3648275.1 3856146.7 2080006.6 2180686.7 2238020.8 4185707.7 3724497.6 7616352.2 4070957.5 3787336.5 4075307.3 4280933.9 3605745.2 3828609.9 3504665.8 6241587.6 3357495.5 3384971.9 3202030.8 3458043.3 4730496.8 3170697.6 3480020.4 3541986.4 4993293.3 4574245.4 2874381.6 2519556.5 3609077.5 3436367.4 3654359.5 3159936.2 3048313.7 3964587.6 3297920 2680325.6 3130009.7 3504665.2 0 3074979 3280388.3 3325954.9 3279165.2 3199500.9 3061232.1 2796615.1 3443388.1 2497580.1 2241754.3 2065145.8 3517172.9 237.8917_55.8 - - - - - 237.8917 55.8 4 237.9174_66.3 4170081 430079.1 614220.2 868651.3 582224.9 3541647.5 1964880.7 652632.4 1843618.2 1936062.9 2962459.5 2000792.6 770065.8 716259.1 466058.9 1543859.1 709276.6 1631175.4 644119.5 976922.7 2610148.5 1941736.9 865923.3 887838.7 2647524.3 741927.5 0 957578.2 3105644.6 0 1729563.4 0 1201531.4 2022827.4 1410604 1655999 933381.2 3160781.9 901250.8 832472.8 1885792.5 1155880 2240699.9 1363230 1032681 1400127.6 915979 853094.3 670519 682881.8 639165.1 456206.9 0 2506064.8 1090904.4 2966371.1 864229.1 894175.7 3891248.4 902372.3 2874490.7 0 946268.8 749449.4 3247569.2 1273526.9 1476125 835334.4 629749.5 1099010.2 0 1000810.1 1581682.6 2660457.4 1469819.1 0 944968 2650941.4 1542899.3 712173.8 888936.3 1331353.3 1191607.8 617834.8 2854870.7 1282856.1 839860.7 869954 600835.8 1117127.4 3450402.2 1181651.4 762388.3 2550513.7 367441.3 955046.1 1245798.4 1808391.3 897561.1 1844415.8 4250801.2 1572688.7 3108218.8 2839052.4 2481767 1234053.3 889130.5 1055442.9 1043213.5 1366524.6 892600.8 1052072.7 1329509.5 1247607.4 0 1288085.8 1167477.2 973765.5 1576596.8 891381.9 948193.8 536506.4 891919.8 456267.1 3131865.9 1183202.1 2150882.3 1131175.8 986600.2 538974 1050136.9 1073228.3 790996.1 1652611.7 2377913.4 1124161.7 632166.2 0 3194984.1 1356117.8 1679322.6 2074172.8 725006.5 1159882.2 1202751.3 2041562.9 653405.2 243764 297661.8 0 3049927.2 1244286.2 3913919.4 913610.2 1091358.1 1058962.3 742783.9 1528242.2 1050985.2 2516039.8 1300085.4 1035010.3 1045901.4 1103921.4 1117277.3 4403611.5 1469057 633995.6 722988.3 1130200.9 989733.7 1027855.3 1160866.8 514273.1 559232.7 1778530.8 770113.7 2919249 1083033.2 2267874.4 1549000.6 1941645.6 727997.4 1128755.8 786915.5 532010.3 1236984.8 1375073.9 2481666.7 996086.5 1008498.7 527837.9 767928 763046 2471932.5 1188437.4 725766.7 1181877.9 3048831.8 1200755 1334297.7 352880.8 889711.3 0 882008.5 2166399.1 763507.3 1600924.8 1805111.6 1552343.8 1882152.9 4947467.4 1143672.9 864273.4 678065.9 1936336.5 903816.1 1346601 2196175.4 1189983.1 3739378.7 3173920.4 334328.7 2598937.3 2156897.2 577871.8 1025058.1 851510.1 501868.6 1155928.8 920388.8 957114.2 1919363.7 1090922.5 0 1563066.4 1711144.4 947675.4 839743.2 1234861.2 1084232.6 1560794.8 837163.4 1241346.9 480452.9 2203467.3 1250583.2 237.9174_66.3 - - - - - 237.9174 66.3 4 237.9247_53.7 0 280771 1375068.3 1920287.9 4327621.3 2234000.1 1975545.1 2788539.1 2522231.7 860083.5 1996720.6 1234046.9 2261627.9 1002013.8 131776.9 1989339.7 3427208.6 2098249.6 1964166.8 1772182 2828674.8 1463360.1 3759008.9 622084.6 2074406.1 847470.8 2259079.4 4221584.3 123515.2 5100636.5 3421572.7 3781812.5 2244610.1 1244807.3 3193027.1 2240666.1 1932473 166519.9 2128824.4 870028.1 3328219.5 1072775.2 2147489.4 2272672.2 2596702.6 932895.1 1773938.5 1158386.3 1635483.5 2388497.3 1016431.6 0 0 0 0 0 2539643.9 2396627.3 0 1349019.8 1418870.6 2155574 1318122.5 1008923.9 2625236.6 2608805.3 2846717.6 2793693.7 4888455.6 2178003.1 1953763 2240127.6 2590055.4 0 0 0 0 1056691.2 0 2413645 1022798.3 2649086.3 0 2409978.6 0 0 2004492.8 963296.9 2586022.4 3158224.5 0 2452687.8 2102228.3 1491467.7 3176696.9 2596070.5 2122596.3 0 653567 0 0 420748 920746.7 1376484 2695326.7 1751661.4 575680.6 3452132.5 1687172.5 2555996.2 2785240.9 2926182.9 1216023.5 1810582.6 2475794.4 2556878.5 2336621.7 2850464 1796983.8 1774747 2342763.1 2393000.6 867569.1 820780.6 2987086.4 2437435.9 2023674.1 2035197 2202254.6 2758745.4 2110946 691890.1 2367169.6 1450486 1773765.3 160850.3 2961529.1 5535185.7 0 3414627.2 1227297.6 3324408 792243.1 1510900.7 952869.9 3629079.8 0 1246098.6 0 0 0 0 1457835.7 1215004.8 2502102.1 1749972.5 134241.4 1345785.7 2372313.1 2487399.8 935473.9 2075705.4 2477824.7 2719410.6 2581991.8 2866751.7 1809521 753963.2 787108.1 3547463.2 2550167.2 1547140.8 3199079.5 1620976.8 2220491.4 2416696 2967489.5 2614544.3 283179.8 3244371.3 1688460.8 2442400.3 1186533.6 2763885.2 1269538 0 3331099.6 3472226.3 2520065 2280137.3 3417329.9 213787.2 2170318.9 4754885.6 2322659.3 2516020 2389199.6 2255045.7 0 554289.1 1206710.5 4350418.8 2727544.8 6245111 2593281.9 2908735.6 2235078.4 5500205.6 0 2292956.7 2743774.6 0 2103648.3 1936134.1 1641022 0 2006716.5 1453710.7 1053377.3 1874975.1 0 0 0 511302.7 0 1152296.1 1915536.4 1870806.5 1093991.2 1822389.6 1955864.4 538009 1605337.4 1985832.5 584425.1 1933987.1 2502832.4 2063821.4 2721680.6 1669436.8 1852761.9 1859850.1 1733610.3 1396813.1 0 1062064.4 2512277.9 237.9247_53.7 C07515 Halothane M+ACN+H Unique InChIKey=BCQZXOMGPXTTIC-UHFFFAOYSA-N 237.9247 53.7 4 237.9564_71.9 422584.3 1231719.4 414744.4 1212958.1 721775.5 0 340023.6 1246533.1 0 187361.3 1786162.3 3198163 361884.1 666277.1 177356 0 483614.3 0 735055.5 0 0 0 1825383.8 3562337.1 0 2526296.2 968995.7 357916.9 0 884234.7 0 389719.5 1495735.8 330818.8 379835.6 336577.7 371726.6 0 0 0 0 0 0 0 0 0 0 0 3068512.2 1370624.8 545861.4 1746794.1 3781443.8 1026901.9 513428.8 378282 0 0 238155.3 967675 135892.4 2158669.7 773208.3 1686524.6 1870325.2 645242.8 801299.4 396679.9 1039008.4 533595.3 3209923.6 0 0 331217.8 1101132.5 595239.8 0 0 275034.8 3146365.5 384381.2 1963710 662301.3 0 0 0 0 848725.4 0 0 0 0 333981.4 0 0 152191.6 632871.8 2770114.5 544054.2 236541.8 0 2310155.5 3382041.7 1939771 0 1073781.3 1271085.5 0 288448.4 0 1409907.7 2942402.2 169983.5 209474.7 1063832.2 0 1111635.9 1332516.1 263144.7 0 0 924221.9 0 0 0 569330.3 0 330432.9 1188236.9 146697.2 0 0 0 319159.8 0 1381653.6 0 0 0 0 0 0 0 0 216686.6 210052 1214573.9 1073827.7 1309029.8 0 0 0 0 0 420717.9 0 0 935185.9 0 0 0 0 941469.4 0 556911.8 0 0 0 0 0 0 0 0 1331651.9 0 0 1605084.5 0 0 473740.6 652492.1 4656740.9 0 0 0 0 1177172.2 0 2224202.6 0 0 0 0 0 0 0 1048058.3 916450.6 0 422790.3 0 0 461465.5 0 969393.6 0 817999.2 10167.4 0 625361.9 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 2446401.4 0 0 0 0 0 0 0 2323257.1 471853.9 0 0 237.9564_71.9 C01060;C07098;C07101 35-Diiodo-L-tyrosine;35-Diiodotyrosine;L-Diiodotyrosine;246-Trichlorophenol;245-Trichlorophenol M+ACN+2H;M+ACN+H;M+ACN+H Multiple InChIKey=NYPYHUZRZVSYKL-ZETCQYMHSA-N;NA;NA 237.9564 71.9 4;4;4 237.962_69.8 216721.8 3139423.7 2096632.3 1994399.9 186035.9 763287.5 676680.3 416945 598836.6 805245.7 684495.6 409017 372101.1 450677.3 586126.1 366313.5 436859.1 411417.1 595218.9 545927.3 446559.6 542452.2 553220.3 195760.4 504439.1 1666665.4 1654986.2 972297.8 452869 2030830.2 507644.9 507545 553274.8 299849.8 551957.8 436212.4 422643.1 717411.6 519701 349203.7 172617.3 593718.5 721144 440357.8 366549.7 578497.4 413233.7 517400.5 1852481.3 1752457.9 2110790.6 1448075.9 822564.1 811674.4 557122.8 479082 486470.3 538519 448195 389872.9 477811.9 2489380.5 542496.7 262850.8 495394.4 2546765.1 450020.4 405216.7 824708.9 409347.7 2657282.1 845500.4 485656.3 456676.9 1316385.5 802706 366731 506643.5 429781.6 496239 1107597 1352426.2 414577.6 469025.5 425778.7 416616.7 453960.2 3051462.8 522297.1 531160.7 445194.9 2350535.6 739607.6 421228.5 418979.9 341179.4 420792.2 814191.6 771952.4 1154087.7 1789010.7 1075622.5 1124965.7 911155.7 419675.6 200685.6 334187.6 526203.6 311415.6 696845.2 785518.4 266576.9 1542750.4 433749.2 287183.6 257534.4 226323 1046488.9 272280.8 500403.5 407217.8 720221.7 482620.6 1393329.7 336262.8 348228.9 676338.6 554906.1 816121.4 2019559.1 382208.5 1673149.4 582713.3 412966.5 435235.9 212595.2 357808.1 0 544668.2 165747.7 1840649.2 224982.8 325483.8 312377.4 406338.6 521239.8 1950802.5 1698857 2766783.8 1798910.6 1957748.9 788519.1 941806.9 218358.7 764104.5 402581.1 523285.3 87989.8 383089.5 247414.1 267114.5 263611.2 207069.1 441193.8 511584.2 482685 577802.8 462253.3 596164.2 320799.3 381026.6 339852.4 474177.1 1340365.6 1086248.6 242443.4 2374109.6 2113722.1 731530.3 1641376.5 554209.2 197824.7 461025.2 1038060.9 1042677 278452.3 191907.4 396772.1 1172559.6 360966.8 1952601.6 326023.6 244780.8 364371.8 287341.8 302533.6 1714571.7 1821324.8 1860272.4 1400243.1 974329.3 1274639 0 231510.7 189438.3 1933273.8 465119.5 348939.6 291716.4 25086.6 828105.7 225261.4 926929.3 313310.6 319291.8 2798019 678829.7 959860.4 314862.8 648497 615175.2 253911.1 751296.8 1302698.9 2468041.7 1387849.3 178337.9 2110197.8 809025.3 198391.8 1775822.3 626845.8 274544.9 258434.6 0 157538.1 1204531.3 119703.2 0 753033.7 433757 339736.7 245010 965751.3 883927.8 1215273.9 1020373.4 237.962_69.8 C17104 Costatone M+2ACN+2H Unique NA 237.962 69.8 4 237.9678_19.5 0 0 53993 71591.4 86860.6 1210142.4 1820165.9 145849.1 330214.6 189927.7 62210.8 95858.6 110919.4 180114.1 344316.2 41505.5 115743.3 325404.3 106519.8 69700 101647.3 4602930 1540340.5 134256 94034.7 37952.8 338727.8 91277.7 5033468.6 125343.4 94018.8 473329.3 119432.7 94703.1 187782 128489.9 123411 118944.9 117289.7 0 601883.8 59611.3 79857.5 0 67269.7 715418.2 0 85483.7 66957 347839 0 0 0 0 0 0 964157.5 2415632.8 0 0 48433.5 0 0 2519202.4 0 0 0 0 229158.1 0 0 0 0 0 0 0 0 0 0 0 0 37463.3 0 0 0 899.4 0 25620.8 0 51174.9 0 1455834.1 0 0 0 74820.5 0 0 0 0 0 0 0 0 0 529463.7 70516.8 250855.2 165927.5 695849.2 20734.1 31997.3 144557.8 12368.3 128847.4 158095.7 0 96096.7 64232.3 169134.5 173378.7 0 115054.2 0 119650.1 277074.3 152595.7 126462.4 81567.9 180662.5 144997.6 4300189.2 59052.6 24973.8 1785875.7 2376528.2 101475.2 248848.6 219230.3 184297.6 112210.8 204581.7 125685.2 161147.1 0 195610.5 0 0 0 0 0 0 0 145245.8 33468.6 273184.3 0 0 0 552765 219642.4 0 112590.3 0 11964.5 2379455.4 8290.4 357000.3 0 0 0 2728313.5 0 0 0 0 18910.8 0 3052611.6 31409.5 55868.7 1458830.9 10121.6 0 82824.4 149251.2 0 2611829.8 3052477.9 0 251761.7 95556.9 0 10427.7 0 71732 0 0 0 0 0 0 3731826.1 79577.5 0 3641598.4 0 0 334696 0 0 17261.7 0 0 0 0 475457.5 48377.3 80140.5 0 68302.3 1611903.9 1577382.1 0 0 0 101834.5 0 0 120880.7 747934.7 79713.4 31733.6 967624.7 139864.1 202815.4 95308.5 462915.5 4793.9 0 329438.8 516786.8 126248.5 83240.7 58889.4 0 0 237.9678_19.5 - - - - - 237.9678 19.5 4 238.0006_253.8 1209136.1 2789754.6 1500955.7 1860298.7 1716389.3 1303487.2 2486596.3 2592363.6 1035577.8 1984361.2 857890.1 2200127.6 1191345.5 1864153.8 1427601.5 1434842.6 1006707.5 1085737.8 2083377.6 1333951.9 2161661.1 1137264.2 1665048.3 1712398.4 1220699.9 2167146.4 1191945.2 2248518.7 1802781.5 957547.7 1540999.1 1584528.5 2226250 1469471.2 440343.7 531127.7 1643294.1 1146973.7 2113167.8 1250962 2317343.4 1045599.6 1718260.8 2167116.5 2027311.8 1818550.8 2465948 916089.6 2703984.9 1468258.2 2291853.4 1631954 1966364.6 1439640.8 2365346.1 2153449.6 1822759.7 1250191.2 2149510.2 2442739.2 1268552.2 1706445.9 1641623.6 1963088.4 2614425 2129416 1159465.3 1329373.7 1551294.9 131747.6 1402145.7 1132368.1 827633.8 917861.6 547642.7 1269593 1350220.8 2624363.5 1898004.9 1409882.6 2399671.8 1331290 2054481 1114597.4 2376547.2 1809853.3 1174476.3 2186238.7 2016368.5 1417138.2 1068464.3 1897933.7 2446447.5 1455346.8 1799309 1440530.6 1743302.2 1479361.6 903246.6 2109692 1157677.2 2554235.2 2111517.8 2312832.6 2691739.9 2766301.1 2784164.9 3116860.8 1986556.6 1722912.8 1614916.5 1969318 1986746 1822567.2 2195296.4 2253517.9 2127230.3 1792592.4 1430840.9 1139708.1 1526554.4 1606583.6 730894.2 1569577.7 1784072.4 1832597.3 2091664.7 1052839.7 1754701.3 1695777 496413.2 1664854.1 1981216.2 992069.1 1080252.9 1336770.7 2142369.4 2419957.1 1417263 1447821.9 1140599.1 1572015.2 1282451 558439.1 1880025 1878638 765036.4 744420.3 1775877.1 2187115 2075918 2976296.1 3145281 3276080 1793176.6 2321252.6 2204011.8 1635083.1 2592872.2 1189085.5 1133498.6 1517405.1 1159304.5 1848330 1319864.2 953353 1581311.1 1849416.9 864717.3 1773652.4 2319135.4 1749923.4 1654245.4 1264328.2 2869398.7 1644479.7 2195046.2 1245583.9 1789270.4 1325643.5 2202758 1364062 1838706.1 1720345.9 1331912.2 1112897.7 1092534.8 1423632 1523411.9 759632.7 1072913.9 1493815.6 1669991 2099342 1634558.6 1802736.2 965157.3 2007093.4 2078895.9 1572724.4 1417524.6 620593.1 2262319.3 851507.1 2216955.9 1844885.5 1326680.1 1998733.6 1921039.3 2456014.2 1820604.9 605971.2 1694685.8 662430.6 1999349.3 1610723.3 2476754 1088456.8 1858867.7 2332041.7 1561879.7 1521413.3 1295968 1133018 1617920.8 2208943.6 1752104.2 2025407.5 1393332.4 1804398.4 2472277.6 2707000.8 2500501 1834788.3 1547268 957171.1 2548925.4 1807504.8 1570814.3 2106255.9 2190924.6 1109696.7 2283198.3 1339709.2 1875656.7 3317030.1 2463887.6 238.0006_253.8 - - - - - 238.0006 253.8 4 238.0021_20.7 9504002.1 2214931.9 1383119.1 844177.3 1567502.1 1178520.6 2220295.1 1964103.9 2348723.4 1065694.9 1949113.6 2297374.5 1896476.7 2108682.5 1349632.2 1257100.1 1346821.6 308548 1556844.6 430601.1 2337889.4 2439978.4 409660.2 1833379.2 2169886.8 5623220.7 6999569.8 243910.5 262609.8 431638.1 279012.3 1270383.8 1248117.6 2142915.5 0 2291509.4 1292879.6 0 0 777825.6 926342.8 439936.2 1256171.3 1896803.8 0 1246479.5 1424684 550610.6 386021 1036163.3 580512 1421272.1 9123604 7352570.7 1112868.1 872426 883538.6 633342.2 1346745.5 907940 858687.2 916470.5 899273.3 924362.1 613860.6 1461229.9 1122131.1 937856.1 895943 885996 826958.8 1140155.6 1459857.8 1399896 7022034.5 6982803.9 988876 622126.9 883002.6 972115 2055310.9 814292 1278354.7 653898.2 863425.1 615494.4 1146384 1100905.7 1108807.6 884973.2 1033678.8 1372423.4 630709.6 634249.4 619845.9 891638.2 1124796.6 3924579.2 4037499.4 1026912.4 1258600.7 524916.9 1973889.5 1275968.8 1205990 1868904.5 2380437.3 776124.4 1304469.9 1743284.9 719025.2 700671.7 2136521.4 961163.5 164996.4 1750761.5 1080940.5 718845.7 1701398.3 1197812.4 687481.4 704252.3 645676.9 5504170.5 1352687.9 912755.5 829278.3 687608.9 1760938.4 1642885.4 1161474.1 1668258.9 581634 1428827.9 1133433.8 1681387.8 622689.9 0 766313.8 584821.2 1188350.7 1632256.3 62479.5 1566806 1501967.6 615515.6 5548367.7 11382555.9 1015802.6 2105474.2 8588266 1219905.2 1005665.2 1000944.2 206090.3 276167.9 734038.9 1579199.5 1852422.6 2790260.1 1434357.3 2160088.6 1105979.3 2058989.5 1409023.6 642187 1244495.7 769372.1 1441591.8 778560.7 1052935.9 1585790.3 883765.9 9524076.3 1082949.1 1298623.8 1322183.1 696426.7 970519.9 706168.9 1254295.5 1255106.3 1264159 34173.8 670399.1 2039445.1 958236.1 763245.7 1968064.4 54946.2 1301427.8 1480975 2022293.4 782387.6 787668.5 758416 3747537.3 375779.3 295055.9 1214967.3 2477732.2 520715.6 1744006.1 1717607.9 1409826 1925972.7 1341503.7 1347773 1746245.5 1350127.6 1316866.7 1393200.1 696902.5 1609767.8 720978.5 1113995.7 1282568.1 2216138.8 708073.9 1265347.8 654787.8 752618.3 8249903 9618609.2 1413408.2 1555153.4 172662.5 1094847.9 1185807.2 1726323.1 1119289.4 730839 1268798.9 665907.4 77766.2 126109 163176 717417.3 141862.4 627395.9 993704.9 1218267.3 1816503 2553092.5 0 1639264 1504591.5 238.0021_20.7 C03664;C18597 24-Dichlorophenoxyacetate;24-Dichlorophenoxyacetic acid;24-D;Dicamba M+NH4;M+NH4 Multiple InChIKey=OVSKIKFHRZPJSS-UHFFFAOYSA-N;NA 238.0021 20.7 4;4 238.045_103.4 0 1806945.4 990685.6 1220704.7 0 0 0 236325.8 175141.2 0 0 0 0 0 0 0 0 592082.8 399333 0 0 0 201987.7 0 0 2065476 1986394.8 384097.3 333305.1 0 0 322937 0 0 0 222439.7 1091857.1 0 362245.8 0 0 0 0 0 0 0 0 0 1760831.3 1539189.7 2000855.5 0 0 0 0 834238.4 0 264361.3 0 573894.8 484401.5 470203.1 919141 391618.8 377012.1 0 0 0 0 0 360544.2 0 0 0 2874617.6 0 0 0 0 0 0 0 0 503543.5 438341.5 0 0 0 0 899903.5 414330.4 0 310607.4 0 898082.7 0 0 1601102.5 1350184.6 1167905.1 901412.1 1421541 0 0 395223.3 444325.3 0 0 328474.1 0 1823589.1 432992.6 0 0 0 0 0 0 0 0 0 0 0 1674512.7 0 352135.4 496687.1 0 629545.8 0 133957.7 0 0 0 0 0 312730.5 0 0 0 0 0 0 0 0 0 1661118.8 1212783.7 0 1109186.2 0 355500.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 936295.5 481439.2 0 0 2774973.7 0 0 0 0 1837572.6 0 2257737.3 0 1833499.1 0 0 737984.1 680760.6 150942.2 0 0 0 0 1217103.5 0 1060363.7 1003509.8 675673.8 832983.1 0 465927.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 693948 0 0 0 0 0 0 0 0 0 0 0 0 730758.7 0 0 0 0 3280453.2 0 0 0 835478.3 1234155.7 0 238.045_103.4 C10437;C18364 Chicoric acid;Carprofen M+2H;M+H-2H2O Multiple InChIKey=YDDGKXBLOXEEMN-QFZCZCNSSA-N;InChIKey=PUXBGTOOZJQSKH-UHFFFAOYSA-N 238.045 103.4 4;4 238.085_98.6 22941598.8 7476661.4 9212070.4 6931747.6 17019597.4 9505178.1 7160574.2 8678656.9 6887329.2 8842458 8705766.2 7557569 11685852.1 9319803.2 8246645.3 8094324.5 8945376 9369993.7 6309682.1 9415331.2 9468893.9 8847525.8 9098719.5 8627752.6 5542545.4 6552748.2 6317615.9 9751923.1 10815160.1 9206473.1 9037733.5 10643221.5 5197769.8 7137536.7 6516680.3 7637540.4 6444273.9 8615294.9 7241158.5 8348706.7 9966186.1 7290886.4 8394480 16895757 13695873.6 10105718.9 15292835.9 15201891.8 6615321.2 6487626.5 11185378.9 10583871 5052544.6 6304851.5 10331571.5 10647910.9 10360178 11011635.9 13877846.6 11986686.1 11361823.9 11284985.5 14072747.8 10942806.1 7043329.5 14757161.6 11681022.5 11900771.1 15376969.8 13807045.5 9602175.4 9335903.1 12448511.3 12160615 3462182 6652596.9 10346437.6 13509244 10505226.5 11911270.5 10686812.5 16156445.4 16062330.8 9393285.4 10164736.9 9406190.7 9095252.1 9647803.2 9388671.9 7154834.1 7921207.7 7387474 7358407.3 8328659.9 10210398.3 9166548.1 10146166.3 3248460.4 2428181.5 3964620.4 5889845.6 3190599.5 4772234.4 6062722.1 13659086.8 11093018.5 12430661 11390184.5 13387982.5 13085329.6 12570301.7 12222234.6 11828060 12258793.3 11963720.3 12064867.8 3003196.9 9648118.1 8774320 10676848.3 7780545.5 10102502.3 7477000.5 4170264.1 9406145.7 9382833.7 10987022.5 12461471.9 7242559.4 6625645.8 8254202.2 8313921 10519023.7 9084199 9955153.4 3022205.7 5410162.1 0 6848820.4 16967158.1 10817189.7 7309376.7 9192156.4 8153287.9 9318985.5 9679142.9 6419826.4 6901406.6 8355771.8 8803529.3 1759893.5 2913544.6 7384532.3 5462369 11144658.2 3269207.3 9094194.5 6667212.9 10983155.2 12885844 9469768.4 12270279.6 10181804.7 9926330.6 6329118.1 14913939.5 10417001.7 10511258.1 4901257.9 11603627.7 11376937.8 9717639.8 9121040.1 4132690 2866272.1 11441153.1 12885162.5 9912267.9 8341781.3 13416467.4 12167154.7 11083046.6 7813784.1 11354841.2 11090824 11505519.1 10313173.6 10990417.8 13535340.3 12069092.5 12079173.1 11830357.8 12885344 8882769.7 7673453.1 7588888.1 5567520.7 10249597 5289464 5302733.1 5409974.8 6868472.8 12012672.9 3865075.3 14314961.5 11906634.4 7420786.9 10942256.3 13214728.6 11589630 12485120.4 10277983.9 10625727.6 13446759 12152779.6 11908151.1 11929561.7 10036024.6 10184628.8 6671859.4 11919197.2 11924052.2 3568805 5545486.9 13570904.5 11674390.4 9995289.1 13699484.4 10162335.9 11528929.4 9513965.1 9566406.5 8099406.3 10308129.4 0 12634494.1 8219360 11374971.3 8213543.2 9213784.3 8583055.1 7256463.1 9066512.5 2878001.8 1704415.5 5331676.1 7921123.8 238.085_98.6 C14263;C14903;C18656;C19320 N-Benzylphthalimide;2-Benzylisoindole-13-dione;23-Bis(p-hydroxyphenyl)acrylonitrile;Dicrotophos;1-Amino-2-methylanthraquinone M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA 238.085 98.6 3;3;3;3 238.09_31.9 0 0 0 0 0 0 1062109.5 1057947.1 0 0 512666.8 0 0 1814798.3 1462246 0 0 0 1102218.2 0 2948865.5 0 2545211.5 0 0 0 0 6085785.4 0 0 639699.1 0 0 1386249.4 0 0 0 2732804.8 0 0 0 1071593.4 989862.6 0 1250772.6 1325998 0 0 0 0 0 0 0 0 804419.8 789636.1 486959.8 0 0 543995.9 1667576.3 1083763.5 588519.4 1194083 2546824.3 0 0 0 0 0 2219963.4 2068206.7 1371230.2 0 0 0 0 781744.8 2528688.3 7685920.2 1440500.3 4524093.1 0 0 918077.6 1143815.9 963969.9 761163.5 1647497.2 823166.5 952607.3 1098861.1 10242488.3 0 594761.3 2161007.1 4654419.1 0 0 0 0 0 0 0 1436468.1 3429747.9 0 6101590.9 335839.7 0 0 0 318383.6 1513863.2 628760.2 0 883077.8 0 0 638503.2 0 0 96238.9 0 775404.5 4805541.5 0 615080.6 371627.1 400506.3 2185428.4 685061.5 684474.2 0 3101709.3 7470629.7 0 0 0 0 835858.3 470276.7 2752014.3 5097520.1 1432012.6 2153101.4 0 0 0 0 0 0 5458816 1058219.5 0 0 0 0 0 229690.3 398138.3 0 0 0 0 0 0 0 3434786.3 0 0 1664491.1 0 0 0 2175449.9 387089.6 0 787253.8 0 918332.1 0 0 779471.9 7370772.5 0 0 475526.3 0 0 0 609955.1 0 1001386.8 0 1929268.5 0 0 0 0 0 0 637155.7 0 3720316.7 695375.3 0 0 0 0 1738338.8 616219.8 0 0 8685628.8 365769.2 0 369747.3 2309961.2 0 0 888296.7 0 0 371837.9 2235148.5 2446198.2 3073472.5 1415865.9 1139281.3 0 5724856 168637 254634.6 0 0 0 2230996.6 743343.5 0 1052235.9 0 0 0 0 0 0 238.09_31.9 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 238.09 31.9 3;3;3 238.0921_107.5 5205097 7956126.1 3780660.6 3705052.2 4327086.1 5616575.1 4168947.6 1348646.7 2983279.1 2941450.7 3805671.6 3061407.7 4174677 1489749.4 4281078.5 4184960.8 7053093.2 4307772.9 3635823.7 4995576.7 3382629.4 3664959.6 3334634.3 3910879.2 3327430.7 3859569.5 3737099.1 4421208 5722369.7 3737894.8 11293629.1 0 0 2254700.3 1420222.1 2133933.9 2565683.8 3172625.2 2433973.4 3646912.3 1929507.7 2959313 2670492.9 0 2935867.2 7475983.8 5988158.5 2598106.9 2981161.8 2758994.5 8841599.5 7894612.6 4882159.5 5019371.4 1067742.2 5956614.2 1449017 1676868.7 5050974.4 4694193.1 3422714.2 4741666.2 7792383.1 1104130 3734411 4915138 3136496.5 4114421.6 7514117.4 7440088.3 3374716 6237511.3 0 1693117.3 4119424.7 3726887.3 2837488.8 2239569.7 8029451.4 3344252.7 4597484.9 4535926.6 8105815.9 1953375.4 0 2742038.8 0 4644013.7 4054664.8 3389525.9 3094688.3 3154569.2 4079267.2 0 2178321.4 8276554.9 2660275.6 2389651.6 2389798.4 6488594.5 6152771.3 3705460.1 2925852.8 2814824 7228359.8 8195287.2 3820598.3 2908320.6 0 4673074.3 8129884.6 3376503.3 6645819.9 3423770 4928773.8 2429027.4 5533637.8 0 2189519.4 0 4204259.6 2588386.5 3012057 2762591.2 1739589.8 4299788.8 4735029.2 0 3473955.7 3267210.4 4408178.1 4764939.7 4332972.6 3074625 3225617.2 5330242.7 3052116.2 0 2684072.5 0 2557257.6 2255770.1 5231273.3 3286427.5 3408216.4 5265521.9 5778082.1 4678851.9 13299282 7149238.4 5069904.3 0 2206645.7 1525203.9 0 0 0 4815697.7 2811086.9 0 3047458 2624534.8 4234616.6 4936136.5 2008178.5 0 2476256.3 4137422.9 3712820.8 1408189 5420179.3 2098953.3 3406625.5 5924045.3 450595.6 3937020.7 4725567.9 2248710.7 5602623.1 7727555 3891573.7 3476302.6 4527355.8 3814755.7 4075009.8 3716458.9 6693326.3 1123496.1 6811910.1 2677255.2 0 3109379.8 2045838.6 4953190.2 8149941.7 4895538.9 3481226.2 0 7672949.1 7271305.2 2238553.3 0 3041821.8 3107856.4 3460282.8 2378960 8002475.4 6207801.3 9495094.9 6525668.9 5255469.9 4680129.4 3693583.3 5886201.6 1214994.2 6278480.8 4141854.7 8484458.7 3406062.1 3639088.5 2328120.9 4021382.8 3362291.9 2619359 4130809.2 2633336.3 3227416.8 0 4212542.2 2287332.3 7381669.8 2892021.3 3218072.5 3584805 0 0 2102150.1 0 5576136.6 3377896.6 3111975.8 3374602.3 1618633.8 0 1427205.3 4434706.7 2941622.6 238.0921_107.5 C00835;C01133;C03146;C03521;C03684;C06313 Sepiapterin;N-Acetyl-D-glucosaminate;N-Glycolyl-D-glucosamine;Glycolyl-D-mannosamine;N-Glycolyl-D-mannosamine;6-Pyruvoyltetrahydropterin;6-(12-Dioxopropyl)-5678-tetrahydropterin;6-Pyruvoyl-5678-tetrahydropterin;Biopterin;2-Amino-6-(12-dihydroxypropyl)-4(1H)-pteridinone M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=VPVOXUSPXFPWBN-VKHMYHEASA-N;NA;NA;NA;InChIKey=WBJZXBUVECZHCE-UHFFFAOYSA-N;InChIKey=LHQIJBMDNUYRAM-DZSWIPIPSA-N 238.0921 107.5 3;3;3;3;3;3 238.1074_31.6 923169.3 2509589.5 0 0 0 0 0 0 0 0 0 0 0 0 0 1241034.5 0 0 0 944382.6 0 0 0 0 0 2873158.8 1362337.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 809692.3 0 6878680.5 799057 1638864.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1173592.6 0 0 0 819790.2 0 0 0 0 0 0 0 0 0 0 0 0 0 602580.4 0 0 0 0 0 3542567.8 0 696630.5 0 0 0 0 0 0 0 0 0 0 3530723.7 0 899830.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6042932.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 828267.6 0 746788.7 0 0 2670607 5602620.1 0 479380.5 0 1053146 7085209.2 0 1328159.8 0 0 0 0 0 0 0 2704997.2 3442940.2 1319919.4 0 0 0 0 3082463.5 926077.2 1562880.8 7183874.8 0 0 0 0 0 3325613.8 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 938960.2 0 0 0 0 0 731747.3 0 0 0 0 0 0 0 0 0 0 3290953.5 0 769459.3 0 0 587902 238.1074_31.6 C00143;C03142;C03750;C06580;C07259;C07351;C09443;C09447;C09577;C09963;C10664;C10665;C10684;C10726;C12205;C12437;C16778;C17455;C19556 510-Methylenetetrahydrofolate;(6R)-510-Methylenetetrahydrofolate;510-Methylene-THF;N-D-Glucosylarylamine;26-Dioxo-6-phenylhexanoate;23-Dihydroxy-p-cumate;Sildenafil;Phlorisobutyrophenone;2-Methyl-1-(246-trihydroxyphenyl)-1-propanone;Eupatoroxin;10-epi-Eupatoroxin;Vernodalol;Polygonolide;Acetosyringone;Echinorine;Quinolinium 4-methoxy-1-methyl-;26-Dimethoxy-4-hydroxyacetophenone;Xanthoxylin;5-Hydroxyconiferyl alcohol;Medermycin;Cantharidin;Paeonilactone B;Tris(2-methyl-1-aziridinyl)phosphine oxide;Metepa M+H+NH4;M+H-H2O;M+NH4;M+ACN+H;M+2H;M+ACN+H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+NH4;M+ACN+H;M+ACN+Na;M+ACN+H;M+ACN+H;M+ACN+H;M+H+NH4;M+ACN+H;M+ACN+H;M+Na Multiple InChIKey=QYNUQALWYRSVHF-PZORYLMUSA-N;NA;NA;NA;InChIKey=BNRNXUUZRGQAQC-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=FBUBVLUPUDBFME-UHFFFAOYSA-N;NA;NA;NA;NA;NA 238.1074 31.6 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 238.1205_26.8 183842587.3 75586536.4 79835093.8 80336369.9 182019387.5 100596019.5 102645935.8 105594812.3 101158525.2 114250786.3 102740742.8 112385991.1 105979535.1 107690670.9 109448107.8 105632439.3 104163005.9 109248438.9 96141450 111187418.2 112346716.2 111711351.7 103948879.4 106656275.2 113088941.6 69357544.9 71648846 96999053.3 104879935.7 100845645.6 110664650.4 104934943.3 105856619.1 113443335.5 113036430.1 97046341.4 108010184.8 112747835.4 99138510.1 130381246.1 132795014.3 112912163.6 122762730.5 206911289.1 205443413.2 177409312.7 217676762.6 232031244.3 64851291.9 64421213.7 154402105.1 68925503.5 31161655.4 36160972.8 129302661.7 111777083 126869730.2 144697354.6 116599494.5 142584356 111347182.2 118421564.9 124615269.3 119119802.6 121285670.7 175558553.4 125471812.5 141916009 127573298.8 131553718.8 127842970.6 133966274.9 113475882.3 133978467.3 44686200.1 40649123.9 111869648.2 131227044.8 132859240.6 136803075.6 111330961.1 114250412.6 140135453.5 146797784.5 154404468.6 118628711 142894609.1 138216149.1 137753133 132990816 144232644.1 135082443.8 130768095.5 135817034.8 146570803.2 142174927.3 116235548.6 43015456.4 45063878.5 80087859.4 83691569.1 59851211.1 61230027.3 70707333.4 132487375.7 141850290.7 144674965.2 131051930.6 129227123.4 131992059 124621594.9 116360504.2 121804867.1 122211211 122788199.1 128146384.4 126379326 118548028.8 130466086.2 128126766.7 115196081.7 130000899.1 131733845.7 62116532.6 141933121.1 131627010.4 119226454.5 128341889.3 103661275.5 135044425.1 117518556.6 121569734.5 152551789.9 135748520.3 142592619.2 75817135.7 103115225.5 189139017.3 103623234.8 293851652.7 168812443 116883278.6 153849526.8 155758603.6 125702694.2 92420585.4 63597834.4 64129796.6 83120439.2 105081858.5 44404576.7 68373083.2 42186111.6 62464982.2 113704755.8 41758146.7 145777105.7 131211279.8 134309100.1 144028334.6 131978824 128629394.4 129240362.2 157301974.1 137451927.8 179083882.7 135524918.1 165638930.6 66394433.8 142752118.6 156037139 144622098.6 131198662.1 43175368.8 61711373.6 120475105.1 138206618.6 74543386.2 110276319.2 138501498.7 135615817.9 145987408.9 116339561.7 157545399.7 153404437.5 139104553.1 167790633.1 136362484.8 122550839.3 128425320.1 129774958 127115747.1 145646192.9 126526296 97192693.6 122750008.5 73052158.3 48216394.8 99504566.6 81252964.7 43634257.1 36908745.7 118425549 126187922.2 139949126.6 168053793.1 140459190 124686480.4 135047992.5 116204851.4 133911166.1 148541308.4 113943316.5 130732894.3 129371640.9 116657810.1 151121580 136241913.8 125926457.7 134962177.8 159549527.6 139151643.7 49681544.2 31199314.6 136735552.6 125432827.4 107904665.7 134899908.1 128664670 137868407.3 137944089.1 138510358.7 141939845.8 139937606.1 103151530.9 154820773.5 109531304.8 137265277.1 113967731.5 154146704.6 132268857 165750608.3 140088310.1 42304792.6 41481661.6 73476308.6 118547730.1 238.1205_26.8 C07261 Octamethyltrisiloxane M_[+2] Unique NA 238.1205 26.8 2 238.1651_23.7 6546359.1 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 1070766.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2033351.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38106446.3 0 0 0 0 0 0 0 0 0 0 109211886.5 0 0 0 0 0 0 0 18413747.8 40345898 0 52453594.9 0 38425026.8 0 54634794.6 0 0 26432035.8 0 0 0 0 0 101125169 0 35706658.6 50892435.8 0 0 56412491.6 36983145 0 0 86042510.4 0 0 0 0 0 0 0 0 0 0 14412823.6 29240479.5 0 87301944.1 78949678.1 89227853.5 56710416.6 0 36367248.3 0 0 81806565.5 41520043.4 0 0 85800098.1 0 0 35153385.1 0 38016584.1 0 42036451.6 35539516 27653123.9 0 84037625.1 0 86605431.9 0 30786884.9 0 0 238.1651_23.7 C07473 Muscarine M+ACN+Na Unique InChIKey=UQOFGTXDASPNLL-UHFFFAOYNA-N 238.1651 23.7 4 238.8418_58.4 854101.8 18845774.5 11120596.6 11162444.6 4452618.5 3232729.6 6356121.8 1590828.3 1454029.1 801031.9 561201.9 2691942.9 766400.7 2713104.8 555848.3 1393505.7 1111701.9 2210964.4 1057827.7 1505745 1379358.7 827151 1213047.3 2001659.3 1414132.8 13555936.4 13491303.6 4427881.9 1172427.4 1288937.4 1081600.6 1905210.6 1193314.4 861908 970034.4 3845141.7 711813.5 712408 1336814.9 686345.6 4173348.4 1804443.6 1480972.4 657580.1 1431479.7 1341820.9 1033444.9 943307.7 13743527.7 13850323.7 19108458.2 19168439.7 13248471.6 14319132.7 1387421.4 942799.3 831338.5 950429.4 1727113.7 1133695.8 1325976.9 2250445.3 2093626 1612738.7 1022305.9 2070359.5 1019817.8 673976.6 1229516.4 654587.9 906228.2 2690086 645887.4 1473004.6 12854275.4 12772424.3 3743924.8 814057.2 667115.8 1047326.6 1296408.7 1335319.3 6015865.2 1211746.7 726262.7 1097522.9 561662.9 1749513.7 809813.7 2401547 3164892.8 571749.7 4593376.4 3685727.2 1435131.9 535649.1 1671917.6 12217083.3 12347573.8 17789614.8 17740510.5 14449964.1 13448034.7 1633046.8 1516060.5 4636939.9 884226.9 1617687.3 1152182.9 2954200.9 2161085.9 1409620.3 1661178.2 1184011.4 2713321.6 1301717.6 908527.3 783284.6 1459442.4 1121711.4 991294 1714978.2 1306702.1 14026972.2 1162974.2 1145327.9 5157483.5 1082725.7 1598620.7 1055493.9 1054496.5 1970820.3 1576950.1 1644818.7 1267754.5 1008818.6 876836 9334314 932863.8 1676709.8 958327.2 1143898 1277438.1 1096440.5 1497922 2014866.8 15374066 13339241.7 17460428.7 18651519.5 15750318.1 11336255.7 2059220.5 2008719.1 1299555.6 1665414.3 1715655.7 1124597.9 3476735.2 1270346.2 1489396.2 1481355.7 1209688.9 1512283.4 1194020 3164900.2 1695593 1375864.7 1328319.6 789104.4 1142370.7 994709.5 2797552.4 14078860.5 12528929.9 838047.2 1118771.9 1496156.3 1610515.1 1515322.3 1781390 1455324.8 1239808.9 1275070.1 2145366.9 1394768.4 1199400.5 2168549.1 1039407.6 1574360 1672935.9 1363973.5 1707620.2 1999504.9 1786528 1431817.7 14055091.9 15434362.6 16272219.3 17320686.3 13610840.5 13519834.3 1039909.5 1772001 1029452 965764.5 2091631 1052461.5 1283023.1 1350848.9 1611677.8 1516305.7 3263441.2 1397817.4 1298845.7 1047442.9 1184333.7 1057469.6 1706659.8 1255195.8 1685492.5 1261929.5 13934533.1 13534653.2 1254256.4 1270188 1212130.1 1189549.5 1123597 1202213.4 1038530.1 6952331.8 1378602.9 1274175.8 0 1543366.2 1484928.4 1231377.8 1546273.3 1573231.4 1152231.3 1610123.3 1278422.8 14076117.3 13498079.7 15698453.6 810319.8 238.8418_58.4 - - - - - 238.8418 58.4 4 238.9073_17.6 1557145.2 1113706.9 4540894.5 4358026.7 848013.3 917814.5 1366554.4 1367003.1 1269737.8 1382331.9 828757.9 850520.9 1124262.2 1177973.8 788335.7 855704.2 887480.3 856478.1 783633.3 918785.5 1041958.3 803512 862428.1 799579.4 799134.2 4603094.5 633444.2 634026.8 779811.1 759508.2 795991 829540.6 805672.8 1074620.1 785945.7 776338.8 975077.9 754964.3 747750.1 1131386.7 1006509.4 1246763.9 909715.4 909399.9 985644.1 890661.7 967800.1 928497.9 862988.8 799285.1 665705.7 769944.6 705535 737133.8 793272.1 1009974.9 1011842 1034050.6 985381.8 989800.4 1021876.1 942841.3 940654.2 916355.3 1020150 887557.3 1008877 973078.9 978939.3 930978 930524 1060345.9 925154.2 916262.9 720053.7 5765103.5 820316.9 951922.6 911456.4 984555.2 965253.9 949774.4 951041.2 935867.1 995830.7 1020960.6 999280.2 979466.6 1040484.5 975987.5 941186.5 986992.6 906308.1 1020132.4 1009116.1 926545.4 969530 4792733.7 739579.1 632611.7 6067516.7 632768 4368269.8 845926.3 896936.6 936496 1099771.6 884235.6 959724.4 953801.8 909273.1 899816.8 957401.7 940210 908696.5 899893.7 1150794.8 957845.4 966690.4 962211.7 938089.7 901894.3 928937.6 867720.8 845907.9 990478.1 1559632.3 1020247.8 981310.2 942074.2 1182636 951752.9 946481 979043.3 880612.7 919649.5 958416.5 1916272.5 1771611.1 993784.5 1037764.7 959957.4 1018403.9 994587.2 932350.2 945132.1 772940.9 625948.3 573048.2 6724789.5 576181.7 1282933.7 1042821.3 1493455.9 1591704.9 1426854.4 1069865.9 865138.9 1063159.8 1077771.9 956935 883092.6 1490326.9 1100124.6 1796232.6 800726.1 1239983.7 895911.4 1034313.3 1031177.9 1018733.9 1094025.9 2334432.1 624639.1 858828.7 853265.3 934378.8 955164.4 996997.8 1041916.6 873061.3 1147392.4 819262.3 999042.5 1040074.5 872014.1 859915.2 856723.3 840214.3 956243.2 925374.9 1010035.8 936126.1 943163.2 886151.6 999643.4 702284.3 700636.6 710465.1 573214 563410.4 659990.6 809687.8 982787.7 924823.5 905615.8 975238.3 1021447.1 1061502.5 890692.8 966161.9 1010952.5 1044703.7 976425.7 1034461.7 962106 1060159.6 1044864 1015456.3 1031120.2 940033.2 1036939.4 791267.6 5234500.2 741223 990270.7 976688.2 992288.6 984599 910861.8 976115 950823.3 908370.5 1059827.4 1865261.7 1091113.5 1040832.9 1008445 950555.2 990237 976925.9 908753.7 968661.4 874429.2 5222732.9 822448.8 991807.6 238.9073_17.6 - - - - - 238.9073 17.6 4 238.9432_290.9 949234.3 2623978.3 2747647.3 2231396.4 1669926.5 2142035.5 1678115.5 1132406.7 1957969.9 2056327 1740469.5 1582190.1 2194063.5 1756971.3 1593877.2 1801449.6 1844540.2 1865171.7 2311408.9 1335109.3 1889756.6 1864299.8 1875274.8 1789708.5 1716720.8 2678039.6 2343894.9 901522.2 855678.4 1001182.1 2198572.4 960550.6 1004820 1289024.1 1178018 2337247.6 1113087.1 2238903.1 2167560.6 1862592.6 1319774.9 1471322.6 1182915.5 1976841.7 1478895.6 2407894.2 1755079.4 2720544.6 1809658 1879834.7 1590413.1 903203.4 512403.7 1156897.3 2794058.6 1342673.7 1253952.7 1037366.9 1894955.5 2426366.2 2478617.4 1518590.9 1187301.2 2425173.3 1572427.6 1783599.1 2388649.8 1326867.7 2363621.7 2230380.3 1933713.7 2023097.1 1863063.4 1505734.5 1270428.5 0 1039802 1892265.1 1164225.3 2357039.4 1676287.6 1924289.6 1760931.8 1644136.2 1661663.5 1921735 1487735.5 1892173.3 1465182.6 2365024.7 1430168.8 2124221 1853163.3 2232976.9 1928439.9 1825000.7 2512028.9 1749944.7 1598227.5 1179953 2265933.3 2217775.5 2060488.4 2948720.3 1959147.3 2501692 700432.8 1366029.7 831339.1 1339661.1 1689908 1612346.1 1906929 1730428.1 1572210.6 1126999.9 1514527.2 1462838 1521520.9 2073671.8 1824958 2528457.4 1037456.2 2399583.9 1442187.9 1052709.1 1593730.1 1612766.4 1729427.7 2412477.1 888778.3 1069218.6 2419516.4 1972964.8 1739061.1 1811236.3 1811242.4 717892.1 1961440 1705975.5 2482861.8 1877820.9 1294381.6 1836367.3 1414027.1 1790176.7 1604342.4 1837672.8 1259656.3 2537912.1 1354641.7 1390291.9 1876615.8 1455302.7 1677406.1 2306815.9 1704319.1 2140770.9 1499853.3 1490489.5 1087750.6 1195589.5 1445444.6 1635581 1117549.8 1594131.1 2111098.4 2040885.3 2155992.2 2478332 1519661.8 2020944.9 2526197.9 1829039.4 1732066.3 724621.2 2442463.8 1794939.6 1935156.7 933556.5 1516119.8 969562.8 1329705.1 2700172.2 1818607.4 1129729.4 1281987.6 2169999.8 767932.3 1645175.7 1535826.7 2201394.8 2504247.5 1446844.3 1700675.5 1017907.5 2003547 2208326.5 2601930.2 1287435.3 1527637.2 1756570.3 660339.5 436043.9 1996178.5 2233416 1267646.2 1633800.5 2084149.4 2174195.5 2724774.3 1744126.8 1771230.1 2118224.8 2248302.6 1602274.3 2308253.6 2551985.9 1224641.8 1928062.6 1930593.2 1850437.5 1091413.4 1120552 1402152.7 2454826.7 1971073.8 2035406.5 2370199.7 2182163.6 1913115.2 1365792.7 2730350 1843588.2 2235857.9 2312257.1 1606758.9 2010940.2 2187935.5 1728351 2130711.7 2510604.5 2340423.5 1072094.1 1059856.7 1873044.1 1888905.5 238.9432_290.9 C19114 Chlorfenac M+H Unique NA 238.9432 290.9 3 238.9702_74.7 473929.4 593503 528476.8 1274787.3 1435381.9 3643489 2150932.3 2436808.5 1309299.3 299512.1 1837993 1669397.4 1267719.3 159477.1 1652918.2 1478561.1 447345.5 1107857.6 1497181.8 1403884 1336572.6 680567.8 461389.1 3065315.3 829151.7 949514 1479086.8 0 177154.5 450301.9 368356.7 0 732478.9 1384711.3 2240274.1 0 1287317.7 1283034.5 376374.7 1277285 1089627.8 1493207.7 1095461.7 0 793484.2 691558.8 1193221.9 0 350227.6 1153218.9 0 1258690.5 1902752 682929 417872.9 1538258.7 27184.3 1299826.1 1884599.5 1782467.8 587596.7 2156455.2 1402844.1 0 0 2000108.9 792012.4 1208406.2 1029643.6 1196297.7 1837738.7 1512489.3 913519.8 3233763.2 826339.9 0 76735.8 0 34172.7 298584.5 452186.7 840734.5 2258096.2 764415.6 247844.7 791584.5 1217284.6 1384538.6 0 540477.6 1471101.7 2563264.9 0 1295336.4 458921.6 1673310.1 1322723.7 0 0 0 0 653666.7 1049970.5 641511.9 0 0 2198285.4 411225.6 1381270 556215.3 1212944.7 466238.4 1256468.8 533473.4 1465920.1 1019851.6 2006782.1 807572.4 1411187.4 1393048.8 0 1312240.9 987676.2 0 917394.9 2008836.3 3352070.1 1092507.9 0 0 649871.2 408356.6 552316.3 1364827 804024 411002.8 789652.3 0 1863237.9 793117 54637.4 1052423.8 623638.2 804684.6 923604.8 2724152.8 2866116.5 0 0 0 0 154768.6 2562709.9 597034 1977981.9 1530034.2 1023007.4 2276088.5 1084786.2 992403.1 356751 1094267.5 733195.6 1716228 1717533.4 2021108.1 789935.5 1717774.6 1503715.8 483025.4 1054595.4 1666749.8 1269200.9 1233767.2 258555.2 794727.4 0 2411519.2 1127148.1 2287960.8 1117090.9 357045.6 574179.2 280574.4 0 1226956.4 2727530 0 1148879.6 1501809.9 476390.5 350467.2 836497.9 574634.3 1528940.8 505111.3 2050546.3 875851.3 0 0 0 0 1399311.5 1098378.8 4648094.9 898961.3 1108462.4 2055801 714978.9 0 1426389.8 829073.7 1223158.1 905685.1 397287.2 534505.1 1122880.5 1386248.1 821032.6 1458687.7 0 1145191.4 0 0 0 0 0 0 1097305.1 609251.4 883113.2 525015.7 932609.4 1137143.7 0 619030.9 1246291 0 0 660783.5 1421415.4 1212857.2 0 0 0 0 0 238.9702_74.7 C12836 2-Chloro-3-oxoadipate M+2Na-H Unique NA 238.9702 74.7 4 239.0121_79.2 842498.5 1024054.8 4931008.3 2908020.7 2569283.4 3339273.1 4695660.3 2232434.2 4494174.1 2675889.8 4017767.2 3586641 2215601.3 2991194.5 4708713.8 3560266.3 3136809.1 2114874.8 1246816 2968055.9 2604405.7 4588754 3769164.9 3067201 2235639.7 4642746 2932337.1 3064752.2 3789662.3 1645458.1 2558138 2183252.9 2077667.8 3742615.8 5863817.3 3707443.9 2305453 3912160.5 3541904.7 2756621.1 2509898.5 3256897.4 2357048.1 3067491.4 4317552.2 6561801.5 2718948.8 2503242.3 2810470 2186951.7 1008545.7 2568533.1 4667315.1 3712527.2 680487 2403863.3 2444485.3 2552065.4 3752744.4 2619730.4 2433920.7 3153100.5 4314976.4 4008287.5 5701628 4816854.8 2728200.6 3049119.1 2740322 3645382.8 2198463.9 2109621.4 1496875.7 2122590 5990450.4 5573186.2 1759490.3 3836088.5 1889937.4 1908296 2595045.6 6212009 4063532.9 3938026.3 3199378.6 3349710.9 1648110 3733717.1 3211997.4 2526531.9 5014783.7 1724560.9 2418617.7 3619812.7 2278371.3 2782269.9 2884780.2 3240276.1 3048584.3 3157432.9 2432926.2 2526178.2 3114652.6 2770446.9 3751559.6 2880698.9 3076449.6 2386403 2170403 2698273.6 5824915 3761167 3627022.2 3436280.3 4081017.6 1766285.7 2350751.4 2068535.4 2079583.2 2542876.1 3995569.9 2670917.6 2693365.6 3702927.6 1300531.8 2270546.9 2145531.1 3711129.1 4774007.6 2378943.7 3320238.2 2042237.5 2778522.6 2509893.2 1011459.9 4065490 4189624.4 3505551.8 1841457.8 3949322.6 4182168.1 2004256.2 3608535.1 2947255.3 3617434.5 6475649.8 4972280 4615654.1 5626891.6 0 4726841.5 0 2378120.4 2716679.3 3244599.5 2543891.5 1417970.7 4374366.7 2207246.1 2321152.9 2327708.6 2520479.3 2059604.2 1547236 4234550.7 4880844.4 1574058.8 2544309.3 3557575 4447814.3 3951306 1379710.2 3393757.3 3594064.9 572226.5 2399917 3103707.7 4896514.6 3516305.1 4176579.3 2568157.3 3581967.1 3548781.6 2394647.2 4098012.5 1950887.6 5203681.3 1961317.5 5258118.8 1980417.6 2266024.4 4339958.6 2733918.9 2858928.6 3377148.7 4163861.6 4803239.5 3536331.1 1121198.8 1922270.5 2677473.2 2946715.7 2609777.5 4439688.8 3276840.5 3696286.6 3630439.7 3240284 3364099.7 7788669.5 3619257.2 3854910.6 2753083.8 3812382.1 4244768.4 3762950.6 2994235.2 3867423 2149994.5 3253694.2 3016598 3187623.9 3759147.5 3538072.4 3407050.9 2860158.4 3244046.8 3942777.4 3268617 2535537.1 2674221.9 1845063.4 2540660.8 2652917.6 2317994.1 2314840.6 3080298.2 3377645.1 8995335.5 2216235.8 2787485.1 2464460.3 2874991.3 2397612.5 2493824.1 1432268 2352770.7 239.0121_79.2 C00191;C00333;C00558;C00618;C00905;C01062;C02024;C03342;C06472;C06473;C06477;C06722;C08098;C08348;C08350;C13085;C15673;C16245;C19137 D-Glucuronate;Glucuronic acid;Glucuronate;D-Galacturonate;D-Galacturonic acid;D-Tagaturonate;D-Tagaturonic acid;3-Dehydro-L-gulonate;D-Fructuronate;D-Fructuronic acid;5-Dehydro-D-gluconate;5-Dehydrogluconate;D-Mannuronate;D-Mannuronic acid;2-Dehydro-D-galactonate;L-Iduronic acid;2-Keto-D-gluconic acid;2-Dehydro-D-gluconate;2-Dehydro-D-gluconic acid;alpha-D-arabino-2-Hexulosonic acid;L-Guluronic acid;12-Dihydroxydibenzothiophene;Cefazolin sodium;Cefazolin sodium salt;Galacturonic acid;beta-D-Glucopyranuronic acid;beta-D-Glucuronic acid;Sodium glucuronate;2-Dehydro-L-idonate;2-Dehydro-L-idonic acid;L-Sorbosonate;L-Sorbosonic acid;2-Keto-L-gulonate;2-Keto-L-gulonic acid;L-xylo-Hex-2-ulosonic acid;L-Ketoidonate;L-Ketoidonic acid;D-Glucuronic acid;Bisthiosemi M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+Na;M+2H;M+2Na-H;M+2Na-H;M+Na;M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=AEMOLEFTQBMNLQ-WAXACMCWSA-N;NA;NA;InChIKey=WTAHRPBPWHCMHW-LWKDLAHASA-N;NA;InChIKey=IZSRJDGCGRAUAR-UHFFFAOYSA-N;NA;NA;InChIKey=IAJILQKETJEXLJ-LECHCGJUSA-N;NA;NA;NA;NA;InChIKey=IAJILQKETJEXLJ-RSJOWCBRSA-N;NA;NA;InChIKey=VBUYCZFBVCCYFD-UHFFFAOYSA-N;NA;NA 239.0121 79.2 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 239.0647_66.8 1217796.8 930592.8 2219408.4 1208025.2 1589734.1 383501.3 77816.7 2769468 0 2236351.2 0 928896.8 1259035.2 1320539.2 0 0 778783.2 1170835.9 0 561966.1 2854569.8 571006.8 397811.1 791092 52046.2 1479467.2 1857516.2 0 4349386 0 0 0 432735 780019.4 0 267343.4 0 0 332455.1 1813360.8 326248.6 3014778.9 315971.1 845795.5 1042248.7 0 234417.6 1399317.9 1051404.3 934893.7 369813.6 781062.5 2901242.3 2578245.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1730960 2129806.4 0 0 509491.7 0 0 0 0 0 0 0 0 0 0 0 0 1377632.2 0 0 0 0 0 1082468.8 982593 482600.3 772638.8 1384168.7 1528054.2 0 0 0 0 0 0 0 0 0 0 1319369.4 0 720176.3 0 573346.9 0 0 183980.7 0 0 1406061.7 0 0 0 2546768.6 1810342.1 333191.5 0 51972.8 0 0 0 0 161332.1 0 1191730.6 0 0 542830.3 209940.1 0 0 0 2271706.3 2397679 978260.3 875220.5 1666975.7 5037502.7 1272742.6 0 0 0 0 997656.9 700789.4 0 0 418696 621383.5 0 0 0 0 0 0 0 0 0 0 1664864 0 0 0 0 0 0 0 0 0 0 635135.9 0 0 523916.7 426515.4 0 859106.5 822176.3 778841 663909.1 489943.9 0 1219978.7 715680.4 0 886513.1 1155569.7 1075156.8 0 0 0 0 0 0 293587 0 0 0 0 0 0 0 0 745288 0 0 0 0 1775545.4 1649213.4 644758.4 3766705.6 0 0 160062.1 228154 1171780.6 0 2102651 548173 9372.5 0 2086017.5 0 0 0 0 0 443096.7 933770.2 636809.9 0 0 239.0647_66.8 C01042;C01045;C01111;C04604;C05520;C06661;C15771;C15996;C17359;C20450 N-Acetyl-L-aspartate;N-Acetyl-L-aspartic acid;N-Formyl-L-glutamate;78-Dihydroxykynurenate;3-Hydroxy-2-methylpyridine-45-dicarboxylate;2-Amino-3-oxoadipate;2-Amino-3-oxohexanedioic acid;Clavulanate-9-aldehyde;TRIBOA;247-Trihydroxy-2H-14-benzoxazin-3(4H)-one;7-Cyano-7-carbaguanine;7-Cyano-7-deazaguanine;8-Hydroxyalanylclavam;25-Furandicarboxylate;Furan-25-dicarboxylate M+ACN+Na;M+ACN+Na;M+NH4;M+ACN+H;M+ACN+Na;M+ACN+H;M+ACN+H;M+ACN+Na;M+Na;M+2ACN+H Multiple InChIKey=OTCCIMWXFLJLIA-BYPYZUCNSA-N;InChIKey=ADZLWSMFHHHOBV-BYPYZUCNSA-N;NA;InChIKey=LVJJEIJOKPHQOU-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA 239.0647 66.8 4;4;4;4;4;4;4;4;4;4 239.089_202.3 0 0 0 0 0 169259218 100826986.7 11136079.2 88751031.4 36317732.1 78452725.9 70268398.1 69684580.3 173764666.1 179808322.1 98704028.5 124205480.7 168544118.7 0 116414215.3 182722417.5 85319178.2 106572658.7 0 131929563.4 0 0 94957150.4 0 142600026.7 105843054.4 105253961.1 172485937.6 130939833.4 76016660.4 171126199.3 169691709.3 0 123121987.6 158163056.5 91590933.4 80311954.4 89307525.8 75407496 60546330.5 162936704 0 133902163.2 76543431.9 48877113.1 0 0 0 0 137092802.4 126876881.5 0 190287592.4 38680262.3 102550610 140968390 169490966.4 91547334 190260997.9 19561514.8 31241273.1 30991590.8 107664952.5 67646677.5 120261662.6 186029860.1 19899219.4 193654482.5 0 21821562.6 0 104475261.4 19247465.9 37210800.9 43485661.9 138965268 34081482.4 42987910.7 20008251 94490872.5 0 0 153447040.5 0 96690018 48613182.5 151583087.4 81876454.3 37815258.3 109639880.1 0 90975596 19293315.1 0 0 0 0 0 45371279.8 7571493.8 0 0 45246556.2 54418265.3 43404492.7 18533449.8 0 0 0 154725505.7 0 91226075 0 0 0 2818334 0 94644728.4 0 0 0 16669843.7 0 151599839.3 0 142061015.5 0 72253254.8 151748696.7 137734952.7 0 0 22348090.6 131479754.9 136677255.5 133640700.5 132726267.4 113011838.7 135302590.4 62123251.6 0 0 68016348 0 27045825.5 72933080.4 0 72294495.6 155821246.5 73122449.2 111887336.1 108647010.5 0 158027952.4 111023369.9 114222499.3 69846507.4 105714930.4 152163535.3 72077285.9 0 99715165.7 73450714.2 0 17942899.1 156605135.1 110757459.3 157916881.2 41318359.3 105533701.2 95705271.1 0 0 70555438.2 38551501.8 0 0 0 92575499 0 106493590.4 1332041.2 106571977.7 0 45052054.5 0 161413930.9 0 0 39887554.6 0 0 3018159.6 96210399.9 135516184.7 141697621.7 108892629.9 0 47333654.5 33171959.3 0 56441954 24058084.5 45944616.3 24439055.5 0 0 56890999.4 0 0 44639379.8 0 0 0 41470086.4 55625058 115653395.1 0 0 0 87070721 143703010.2 0 0 0 0 0 164451831.5 0 44034940.6 61319454.4 0 0 0 0 0 106256225.8 110643557.8 61557868.4 112521502.3 0 77904564.3 239.089_202.3 C01100;C03537;C04071;C15371 L-Histidinol phosphate;S-Acetylthioethanolamine;Guanidinoethyl methyl phosphate;9-Bromo-17beta-hydroxy-17-methylandrost-4-ene-311-dione M+NH4;2M+H;M+ACN+H;M+2ACN+2H Multiple NA;NA;NA;NA 239.089 202.3 4;4;4;4 239.0954_107.4 1013624.4 836963.9 141663.7 1421800.5 339088.9 1025922.6 0 0 0 442851.9 0 0 0 0 0 0 669382.6 0 0 417234.8 596442.1 0 0 0 466958.4 225737.5 415856.6 0 487966.4 0 752502.4 0 0 0 0 0 0 0 751216 0 0 0 178526.9 0 0 670471.3 602360.9 0 0 0 1080170.8 488311 0 562204 0 443519.6 0 0 380102.1 362928.1 0 372881.5 507026.1 0 0 373690.4 308979.2 347040.5 0 472931.9 0 0 0 263765.7 10039230.9 0 0 0 467149.9 0 0 344610.7 491014.7 0 0 0 0 0 0 0 0 0 334694.3 0 0 434927.4 0 302209.4 284477.9 429146.7 768663.5 118786.1 0 64974.4 970313.6 668082.3 405556.8 73307 991114.5 395386.9 663431.8 0 748931.2 0 578779 181993.3 0 0 0 0 431210.9 0 80682.1 844700.9 0 0 244201.8 0 158382.4 237728.9 0 495671.3 404604.6 141610.6 0 708112 170263.1 4093866.4 62004.5 0 227486.7 0 0 79022 0 528915.2 2974275.9 182568.8 1300463.4 402090.4 8130670.2 0 0 0 1039016.8 0 0 206425.7 140190.5 0 324730.2 0 43899.5 279032.8 0 118059.3 78354.7 238612.6 0 0 330028.9 200011 80754.7 0 0 0 468401.9 2924107.5 392478.6 516359.4 0 0 354731.6 71995.1 220740 0 416770.9 0 399430.7 119508.6 0 230354.2 691432.5 217530 422698.4 254559.2 0 0 0 550587.5 3968598.4 0 0 28835.1 283537.9 0 114326.9 393823.1 273072.3 534808 396304.4 388852.1 45951.6 601225.7 0 227762.6 343347.2 1247430.2 83356.7 79497.7 0 213900.7 4156703.9 1075572.2 218888.4 0 0 0 318742.3 0 637825.1 0 0 177090.8 0 0 14717.8 0 0 53151.6 0 119475.8 422386.2 0 4024764.8 282939.2 0 239.0954_107.4 C08994;C09172;C10909;C13711;C14715;C19112;C20290 Aloesin;Podolactone B;Methabenzthiazuron;Thio-THIP;4567-Tetrahydroisothiazolo54-cpyridin-3-ol;4-Chloro-35-dimethylphenol;Chloroxylenol;Buthidazole;N-Acetoxy-IQ M+2ACN+2H;M+2ACN+2H;M+NH4;M+2ACN+H;M+2ACN+H;M+H-H2O;M+H-H2O Multiple NA;NA;NA;NA;NA;NA;NA 239.0954 107.4 4;4;4;4;4;4;4 239.118_24.7 0 0 0 0 0 660661.9 482767.2 0 0 5360478.6 0 368442.3 0 0 6551120.2 0 0 0 0 0 0 606138.5 854459.3 993565.6 0 0 0 0 1897645.8 0 0 0 0 0 0 0 0 0 3979956.9 0 0 0 545403.8 0 0 13697654.5 0 517838.1 0 0 0 0 0 0 0 0 8628910.9 6749335.4 0 10923663.1 3096027.9 0 0 2809714.1 0 0 0 0 1331850.7 0 0 0 3433559.1 0 0 0 0 1489312.8 4336627.2 0 0 1696957.8 0 0 826074.8 0 0 0 682713.4 0 0 0 963136.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1503049.3 0 0 0 0 0 0 4283181.4 0 986859 0 0 0 0 0 0 0 0 4958770.7 0 0 0 0 0 0 0 5158607.7 0 0 0 0 79863.3 2588658.4 444354.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1183192 0 888337.6 0 0 0 0 0 0 0 0 0 0 14357658.6 883355 0 0 0 0 2929769.3 0 0 0 0 0 0 0 0 0 1252318.5 985429.1 0 0 0 1949490.9 0 0 0 0 0 0 0 0 0 0 1259520.6 0 1453335.2 0 0 0 153409.4 8109693.2 1090449.9 0 0 0 0 0 3485754.9 0 0 0 1928015.5 0 0 697373.6 0 0 0 0 0 0 0 389855.1 0 0 3449358.5 0 860271.6 1317795.2 0 0 0 0 0 0 0 0 239.118_24.7 C07080;C12228;C14090;C14099;C18774;C20520 Loperamide;Sanguilutine;1-Naphthaldehyde;1-Formylnaphthalene;2-Naphthaldehyde;2-Naphthalenecarboxaldehyde;Ancymidol;Albonoursin;(3Z6Z)-3-Benzylidene-6-(2-methylpropylidene)piperazine-25-dione M+2H;M+2ACN+2H;M+2ACN+H;M+2ACN+H;M+H-H2O;M+H-H2O Multiple InChIKey=RDOIQAHITMMDAJ-UHFFFAOYSA-N;NA;NA;NA;NA;NA 239.118 24.7 4;4;4;4;4;4 239.1257_22.2 15008383.5 4867568.3 2912110.6 3543022.1 13738458.6 6541594.5 6076191.4 6846798.2 6588836.1 8226455.6 7317101.9 7671902.8 7732242.6 7190797.3 7395797.1 6794971 6555948.4 7323630.3 6771804.2 6750633.1 5988927.8 7102754.7 6713730.1 6937374.2 7461972.7 3029081.1 3086981.4 6876930.4 6608170.7 8625310.2 7628718.9 7060475.4 6633240.8 6703775.3 7714489.5 5932834.2 7255046.4 7176140.7 6495187.3 9064139.6 8805996.9 7201799.1 7784179.4 16374930.7 15993105.1 13564512.1 17395964.6 18808632.8 3134641.4 2820341.9 9566728.4 4353382 0 0 8112364.8 14680924 7030675.8 8777492.1 7116339.2 10014577.3 7182978.4 7510855.1 14646885.6 8779463.1 9005728.9 11583437.6 6965333.7 12274209.7 7391465.6 8866298.9 7319951.3 8780435.1 8667760.6 7401738.5 0 0 6602503.2 8247369.9 8526107.6 7489870.9 6693984.9 9099277.5 8425848.1 10262225.4 10443131.2 8594487.2 9083640.9 9286648.5 7410956.3 11252980 9179129.8 8670900.3 9052341.4 8606353.5 8239183.4 10384216.4 6252559.3 0 0 6909165.4 6500351.2 2437908.1 1857237.4 4365648.6 8347396.5 9146732.4 9496849.9 8653716.3 8569962.5 7631187.8 9086428.1 7792422.3 8216737 8698578.6 7738091.9 8994378.8 8136182.9 7819189.4 9242829.3 8103324.5 8375873.3 7891157.7 10099334.4 2060446.8 9623689.3 7991458.9 10896826.4 8408585.7 6223998.7 10121783.5 8303900.1 7553621.2 10513216.2 8113689.4 9533106.9 5312775.9 6564104.8 19829972.4 6019740.7 22624398.7 12914148 8195146.3 11956275.3 11076770.5 8751969.7 6226794.8 2127763.3 2668089.1 5982048.2 7275050.1 473003.8 3996698.4 1891689.6 3812178.1 9393274.7 2923013.9 10788844 8883842 10238491.9 10937914.3 8904226.7 9452049.2 9406560.4 11800206.8 10695595 12299911.8 7928635.6 13641349.2 5329092 11218710 10165925.8 10556038.9 9260923.2 178296.2 0 8775414.3 9273123.8 4910282.7 6160157.1 10088848.5 9289390.2 9417929.7 7825412.6 9989589.4 8629708.3 9473416 11546360.3 9947140.3 8896965.8 9131405.6 10048676.9 8945830.6 9425905.4 8017964.1 5184901 8050987.3 877416.1 394908.5 7729908.2 4199676.8 0 0 7716759.6 7082268.9 9076392 11313168.1 9222724 7122032.5 9045978.6 8578679.9 9344611.2 10722753.1 8593475.4 8490295.4 8726603.6 8085918.8 9492898.4 9081068.6 9109441.5 8449357.9 11004815.4 7607222.2 0 0 10408290.2 6286565.4 6941871.2 10107652 8212340.6 9187135.3 9438661.1 8779763.9 10284740 10685504.9 0 10147278 9632687.8 8992100.4 6284664 11580837.2 10725436.7 12535645.7 8477233.6 3795868.2 867660.9 4001157.2 9098956.7 239.1257_22.2 C07261 Octamethyltrisiloxane M_[+3] Unique NA 239.1257 22.2 2 239.1278_111.9 1085014.7 1188279.5 2024577.1 804052.6 1769199.1 873667.2 1342831.8 1304814.3 942270.9 1395080.9 2032261.2 1240687.3 1848134.5 1276815.3 1070819 1640797.1 1724041.5 1891868.3 1619001.1 1697459.5 1110076.8 979953.7 1014393.6 1921681.5 1749671.3 1337764.5 1144492.1 1470274 1386023.4 961363 1549049 2146662.5 2534963.4 1747668.9 1938248.3 2200643 1376927 2386461.2 2154038.2 1513253 2050736.1 1961852.7 2428420 2116095.3 2454088.9 1515348.5 1508431.4 2238207.2 1790797.2 1327881.7 1274502.6 714432.1 1636022.9 1119762.5 1550614 1533420.6 1299989.6 1504118.7 1331216.4 917390.7 2039171.8 1323757.2 1759736 1541007.2 1439236.6 1575021.9 1799547.5 1766173.4 1434077.1 1131534.7 1890904.6 1961336.9 2573439.4 2455893.4 1582973.1 1292695 1629578.4 2198697.9 1884658.3 954690.6 2006331.7 612014.8 998068.8 2230513.4 1251670.9 1119190.8 1843877.2 1857672.7 1781352.3 2066206 2006749.3 1777915.6 1927483.1 1555956.2 1281743.1 1793289 2332251.3 2537917.6 2007486 1081708.6 2384526.5 1926475 1769427 2234322.1 2533449.5 1888878 2100225.7 1720559.6 1390762.1 1231616 1152642.9 1320466.9 1123144.3 823625.4 1606048.7 1589292.9 1964471.6 1652964.9 1119625.4 2003302.5 2199811.7 1539303.2 1864691.3 1245217.3 1618922.8 1262882.7 879600.3 2184614.1 2122820.2 1360034.9 1519094.3 1541825.8 1090811 1943163.4 1851684.3 1756071.9 1911371.9 863908.7 1685742.8 2295409.3 1735079 1231069.6 1872393.4 1688453.6 1412083.9 1165012.4 953084.8 814209.3 1956296.8 1369790 1379798.3 859118.7 1501701.8 1675970.2 1257101.5 1307384 1691559.9 1608232.3 1932674.8 1218816 1175477.6 943330.1 1927360.9 1998724.6 1773815.3 1490161.2 1107955.7 1084056.7 695832.7 1930272.4 2032583 2152287 1462665.9 1153038.5 1578936.4 2104416.1 1451798.4 1656894.1 1822052.5 1758730.6 1942163.2 1761489.5 2776487.5 2325466 2505281.8 2272519.3 2079372.4 1289846.4 2013158.9 1660519.9 2114319.5 2102982.4 1813838.8 2002084.2 916033.6 1155965.8 1073078.7 1070516.2 1886538.8 1650031.2 941669.8 1080285.9 1084699.5 1833773.2 627759.1 1726223.3 1874316.3 2086671.8 1840097.2 1865638.2 1671551.7 1241369.3 1753661.8 1976369.6 2047768.2 1789394.1 742756.2 1832845.5 1977985.8 2089783 2295144.3 2283945.4 2118572.8 770578.6 2326237 1910833.9 2208686.6 1987419.3 2170156.9 1391408.4 1526062.2 1850713 1249604.4 1753350.4 952018.4 1746329.4 1308351.7 1991620 1914879.9 1728098.5 1693291 965830.6 2245619.3 2533729.7 2180224.9 1759049.1 2001731.7 239.1278_111.9 C20199 3-(3aS4S7aS)-7a-Methyl-15-dioxo-octahydro-1H-inden-4-ylpropanoate;917-Dioxo-12341019-hexanorandrostan-5-oic acid;DOHNAA;HIP M+H Multiple NA 239.1278 111.9 3 239.1278_208.4 2147525.1 2940730.1 1652608 2520741.6 1800362.8 2780670.1 1638206.7 1050437.6 1059635.9 1237041.4 2026422.2 1567136.6 1689465.6 607279 942173 1056795.6 1366013 1030610.2 1911495 1114473.2 1389984.9 1678110.4 4562682.3 1662739.8 707937.6 1952815.6 1028289.4 1599104.2 1656809.9 1763721.4 1078567.5 2337959.2 2316646.5 3076838.7 1557831.7 1280801.9 1432265.9 1753804.6 1113030.1 2448739.9 2028443.7 3160221.1 1144160.8 2108345.3 1215433.6 1715252.5 1904673.6 1312752.6 2241953.3 3696872.2 2069273.5 2099250.5 1186254.8 1296792.9 1672888.6 1160583.7 1427718.2 2413563.3 1991110.8 2036057.1 700215.9 2493130.5 2248732 2272372.6 450621.5 892516.3 1663818.5 1640394.5 938318.1 1312195 1026707.7 1669309.7 2584870.9 3090251.3 2889884.4 3048306.6 1842256.2 2181398.8 2828513.7 1631145.1 2025482.4 1548689.4 2453508.6 664186.4 2000697.4 1413338.4 1009021.9 1359473.1 935589.7 1178744.4 2694951.9 1032153.1 1261447.8 3047946.9 2169373.4 2123404.8 1828154.3 1396468.8 2312370.4 4500106.1 4028449.7 2831921.7 2221531 1164022.4 2538093.1 2365500.5 1412167.9 1757211.9 1009440.2 922136.7 1574779 2064066.7 1454649.5 1075813.5 1128179 1587789.1 1487663.9 2210253.8 862579.2 1696092.1 943216.2 2053471.6 1698215.8 2485547.4 1071244.1 1778079.4 1121218.4 750078.9 2853155.9 2001451.4 984351.5 1787657.3 462045.3 735382.2 2611767.2 3271674.8 1703138.3 2247992.2 2675315.2 2013979.8 2195158.1 1405574.6 1439250.9 1111222.4 2026165.4 487561.4 2845074.6 1896084 1695088 1210106.6 2216993.6 663519.5 1794252.9 3252501 1136423 835653.3 1728189.9 1477002.1 319408.4 1008694.2 964429.6 1334056.6 1528795.1 1866887.8 2326715.1 1437739.9 595424.7 1437485.9 1524844.9 1645563.1 1365537.1 1127656.2 2443090 1041804.8 1900895.3 2662943.6 2258403.7 2131073 2098352.9 1538388.9 433709.9 2036925.8 1599172.7 2425197.1 2651575.5 3519049.5 2073787.8 2168981.9 2462750.7 2052065.6 1609281.7 1801004.6 1402546.2 2070238.7 2219538.4 1263095.6 2325461.6 3833129.6 2596849.2 2898142.4 3000765.5 3237110.2 1966808.6 1533129.8 1762534.2 1598088.4 1206508.6 2252731 1549611.8 790298.7 1354751.3 1634735.5 967248.9 2186509.9 1438771.6 2573791.2 1015017.8 3385434.7 1718328.2 2237489.8 2017626 1270570.8 3551249.8 2042216.6 2285733.9 1268143.1 2280040.1 851663.3 1744768.5 1620806.1 634639.6 1509820.6 1428369 1131312.7 2973910.6 740552.9 1572673.4 1384949.7 750361.4 1668822.4 2450219.2 2738420.9 1565420 1202922 1734213.4 3936870.9 1899524.8 239.1278_208.4 C20199 3-(3aS4S7aS)-7a-Methyl-15-dioxo-octahydro-1H-inden-4-ylpropanoate;917-Dioxo-12341019-hexanorandrostan-5-oic acid;DOHNAA;HIP M+H Multiple NA 239.1278 208.4 3 239.149_170 1694852.5 0 5338110.7 4751700.4 3114660.2 3680152.1 4400834.9 5888888.6 2734873.1 3540826.3 3173161.1 3309752.9 2316892.9 1794831.9 6805803.7 3392597.3 7128300 4374602.2 3920243.4 3920278.7 790597.9 5172389.7 3512419.5 0 3592816.9 3501268.7 4872520.4 5335244.9 5519025 5077247.6 4845685.7 975063.9 2299821.9 0 3408183.4 5922037.5 5354394.9 5446471.9 7184844.9 5089750.1 4657196.2 827715.2 1569829.8 5417235.5 4192547.2 4494876.7 4975671.7 0 2941731.7 4595955.5 3412304.6 3404122.1 0 4136882.4 3257645 0 346174.3 2926686.6 2472558.8 3332781.8 6462971.4 0 2481634.7 6644055.3 0 5012714.2 4787317.1 6477716.5 3982644 3452985 2520957.2 5461471.2 7413572 4451946.2 5251188.8 2700054.1 3299259.4 3651065.2 4733220.4 4888112 3832512.9 3935608.7 2910124.4 3290291.3 1319656.2 3498737.1 2124176.8 3640471.4 4447559.5 5008029.7 3400220.9 5151984 4398917.2 3131279.3 185756.7 2396038.3 4671896.2 5517206.5 5368189 0 4882848.3 5025296.5 0 2609249.9 2857357.8 4719561 2305618.2 4585627.8 5200196.3 6279952.2 5086456.9 4286683.7 1616534.8 0 4513999.9 4624178.8 4639952.8 3813272.7 3279088.9 2675938.5 2440164.5 6263347.6 6562754.8 4618769.5 2508155.6 4705803.4 1910797.8 4096227.7 5575491.6 1279286.8 4614344.6 1954970 276426.6 0 3985131.3 5012428.2 5846964.6 4615923.1 4309039.4 313843.5 4907148.1 3791772.4 5173808.4 4874812.9 1775685.3 5136439 3355749.4 3076101.5 0 3983803.9 4581057.6 4454910.4 4522773.8 5134767.8 2945041.5 4018968.7 1280693.5 6265204.1 2511509.8 3622619.3 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10356076.1 2059324.1 2926273 11629173.8 1644353.6 6923725.7 3778377.1 12610656.2 4550754.7 5794537.5 2275573.1 2796848.2 4546162.8 5641208.2 1525096.5 0 3611659.4 1594355.3 6339821.3 2857722.1 1948831.4 2675946.9 2835000.7 2128274.1 10561001.1 1721447.2 0 1845055.2 2957525.3 2248699.7 2184460.4 1845081.1 1597202.8 2645220.3 4466082.3 3985149.2 3099782.4 2866150.1 4009166.3 3089163 3214806.9 1346546 1585930.2 1709926.2 5944964.8 2189175.2 1744668.6 2591401.6 2106796.2 2101459.1 2009618.4 1170863.4 1586142.8 3927521.3 8297715.5 2494363.2 4814244.7 2230934.3 2972293.1 2222846.3 4077887.9 2153773.1 3196049.1 6255122 4424570 2210025.3 2651554.1 5917529.6 4143407.6 2422171.6 6406372.1 2773808.9 6092299.6 1732619.7 8984277.8 4136622.9 3133837 3102231.6 1155961.3 7240512.2 2281239.7 8051070.3 16303968.3 4903445.1 5302254.8 7077190.3 3295492.3 4293190.3 4125749.2 5090810.8 5067097.8 5239793.5 3495701.5 6691193.6 2286106.8 2415040.7 1628031.3 3505493 2046273 10009387.9 3439019.2 4794128.2 6553865.6 4208590.9 2651851.2 3759060.7 2111953 12279924.2 1900505.5 6712444.4 2223963.2 13883682.8 4299303.5 2513591 2257132.2 2548055.5 2021629.7 2081914.5 2047229.1 3774111.1 4406336.9 1731261.2 1341136.6 0 1335857.7 2099724.6 1971894.2 3143005.7 2627133.2 1973549.7 1592082.7 5977082 3005990.3 3675130.2 4602486.1 4575290 239.8315_52.6 - - - - - 239.8315 52.6 4 239.8883_55.4 8993226.8 2224019.8 3481074.9 3739910.9 3673731.4 3415486 3981712.1 3746417.3 3316192.5 3899613.9 3257371 3842491.7 4028022.9 3171885.2 3605447.7 3072606.4 3142259.7 3570317 3702216.1 3348101.1 3322182.4 3474782 3329265.4 3445502.2 3963042.4 3691889.1 4797617.8 3194632.2 3631447.5 4263496.1 3320787.3 3217040.8 3996598.4 3444185.7 3740740 3849410.1 3509630.1 3170538.4 2997760.2 3178569.7 3589702.3 3137686.3 3197290.4 2936911.1 3180458.2 5698844.4 3061175 3658257.1 3615952.5 2861991.1 1702017.2 1377873.4 4446839 3887948.2 3935263.6 4017240.7 3262908.9 3830784.7 4102314.3 3423220.1 4535847.8 4920969.8 4294740.7 3346250.1 3485749.9 4026040.4 4227630.1 2864312.4 3757347.6 5070759.1 3485183.4 3341470.6 2912577.4 3472654.2 3287856.5 5021929.5 3162467 2600258 3018833.8 4320355 3856267.8 3718925.1 6227746.5 4239582.2 2885909.3 3033828 3181485.3 2915837.3 3182229.7 5235358.9 3180587 3146460.9 2068966.9 3341715.1 2558526.3 4152307.8 2778149.4 5151853.9 2410335.7 1945578.2 2470390.8 2140262.4 3796000.1 3287119.4 4663191.5 4310712.5 3221372.1 3579700.9 3583073.2 3516590.9 3704401.4 3056332 6638747.9 3766971.2 3921250.6 3559277.9 3106341 2682955.4 2873417.7 3356296.1 2924568.4 6252367.5 4547955.8 4822098.9 3193243.5 2895583.6 5825421.4 3058396.2 2587430.3 2927182.4 3801786.5 3229383.3 3747775.6 3073831.8 2719138.6 3412882.7 2890600.9 0 3120994.3 2898952.2 3183987.9 2861735 3837923.2 2714549.5 3231003.6 3533213.2 3501811.6 4897489.1 5490027.3 4779245.6 3199192.2 4334327.1 2672564 3391608.7 3141210.7 3036645.7 2935296.6 2800794.3 2703096.2 3533076.8 3228049.6 3293626.2 3827104.2 4811633.5 3759549.4 4236338.4 3267329.7 3237880.6 3750505.3 3754576.4 3495519.1 3229001.1 3455515.3 4276507.1 2058162.4 3702980.5 3212731.4 4433294.1 3456814 4469159.7 3388921.3 3161416.7 2388534.9 2861893.1 3242966 2890669.2 3271188.7 3010147.5 3203956.8 4972135.4 3171243.2 3443060.9 3175427.5 3057454.6 4367628.6 3293062.2 5016788.5 7991849.5 1742201.7 5244992.6 1394066.2 2208562.9 5150110.7 4188675.5 4150369 3493275.2 4044485.2 5256315.8 1988874.4 3708534.2 3668849.7 3267181.3 2785206.3 4760677 3575118.1 4303270.8 3521721.8 2837310.2 2653508.7 3161308.3 3801929.3 3007800.9 3453059.7 4397811.5 3109578.2 3028771.1 4619713.3 3232401.3 4616879.4 4150350.8 4898882.1 2945829.4 3751209.1 3458460.2 4820090.6 2460256.4 2542262.4 2221873.4 4891326.1 2861441.8 2936587.4 4151710.4 3158442.2 3669307.5 5570944 4167979.3 2763173.8 239.8883_55.4 - - - - - 239.8883 55.4 4 239.9394_61.6 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 5952308.2 0 0 0 6855485.8 0 0 0 0 0 0 0 0 0 0 0 0 0 2584041.9 0 0 3045452.2 0 3604080.1 0 0 0 0 0 0 2388212.4 0 2903260.1 1375259 0 0 0 0 0 5323612.4 2203895 0 2556366 2839313.2 0 2713477 0 9122725.1 9494962.1 2278344.7 0 0 0 2995577.6 0 0 3127837.7 2626157.2 0 0 0 0 0 0 0 2366951.5 4515182.2 0 3513005.2 0 1887003.8 0 1691648.2 3037281.8 0 0 5074199.4 0 0 2548030.2 3349064.8 0 0 1363029.3 0 1232265.2 4172688.1 0 6540536.8 0 1176126.8 0 0 0 6696782.2 0 0 0 0 897546.9 0 0 0 5925694.1 0 0 3008809.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3296807.3 0 0 2060844.7 0 0 0 0 0 0 4398499.1 0 0 0 0 0 0 5528399.3 0 0 0 0 0 2539678.7 1169440.6 0 0 0 0 0 1265239.1 0 0 2648779.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4872932.9 5407423.9 0 4437673.2 0 1963064.3 0 2935885 2385060.7 0 0 0 0 0 2306740.7 2255192 0 3003438.4 2353813.9 4300644.1 0 3826035.6 0 0 0 2899031.4 2043505.3 0 0 0 0 0 1488002.7 0 0 0 0 239.9394_61.6 C15997 Potassium 26-dihydroxytriazinecarboxylate;Potassium oxonate;Oteracil potassium M+2Na-H Unique NA 239.9394 61.6 4 239.9576_69.6 1086887 3014389.8 4152326.5 0 0 0 0 0 0 0 312024.4 0 1258988.1 0 0 0 166381.2 1910248.2 380694.3 0 0 0 0 258195.5 2109506.6 0 552631.1 569864 0 152882.1 2029482 0 0 0 0 207453.4 665273 0 0 0 0 0 478054.2 0 2106040.1 0 0 0 242184.8 3078670.4 0 0 0 0 0 422345.9 0 0 0 1434362 0 675637.8 0 0 0 0 0 0 397861.7 0 769581.3 0 0 0 2429532.6 0 0 0 158769.5 0 327641.7 1411005.7 0 0 0 0 0 145870.2 0 0 0 233737.2 3308529.5 0 0 0 0 4046819.7 0 474482.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 641035.5 0 0 392686.7 0 0 0 631701.7 0 2430382.9 0 0 0 0 225189.3 0 0 0 0 0 0 390312.3 0 0 0 0 0 0 0 0 0 0 808210.3 0 0 866015.8 0 0 0 0 0 0 0 4714174.1 0 1012210.9 0 0 415225.4 0 0 0 0 0 242212.7 0 0 0 0 573748 0 0 832933.4 0 0 0 0 0 1304778.7 0 0 0 0 1014850.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 935781 0 0 764833.3 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 391268.9 0 0 0 0 0 472096.7 920158.9 0 239.9576_69.6 - - - - - 239.9576 69.6 4 239.9663_97.7 1260041.7 6011853 5250111.6 5441535.3 1893727.5 1288078.2 1910372.1 1947966.2 1695467.2 2460063.6 1211698 1394714.6 1601681.6 1664154.1 1313451.9 739362.3 1004679.5 1463429.6 1119901.5 841055 1380459.5 1018216.4 574646.6 1231301.9 750831.9 6926155.6 6461120.3 742205.4 1894279.1 539237.4 1298607.8 592463.6 1294706.7 1244832.3 3378926.1 1202363.4 1275507.9 1062094.5 1605722.6 483160.3 731420.7 894209 1289304.6 1216324.4 1923978.5 1705514.6 1821558.6 1236516.6 3714366.2 8387051.5 8082505.8 8408819.5 6772631.7 7321638.9 977860.4 803692.7 1728386.7 1973943.6 707969.1 1596632.9 2099326.4 802111.1 2594798.8 1136416.6 2814630.8 1217207 900968.9 1000939.8 992826.4 1326434 557733.6 925399.4 1609109.9 1199018.5 6051038.4 3113808.4 1241775.5 2205070.6 1363135.4 1255011.2 1077722.1 1590416 1522240.4 1801050.3 1039669.3 1104566.8 994665.7 1133925.1 1097048.4 593284.3 934827.3 949697.5 701712 657874.5 1193278.8 2160962.4 1464302.3 5505587 6651720 8579577.6 8197805.6 6934835.2 9265147.9 645190.2 1650514.9 2392619.2 1763415.6 1046828.7 1417854.7 940366.8 1274842.1 2696091.6 2027069.2 817190.5 876180.1 885905.1 917961.8 785445.4 1406641.8 803049.7 1751432.6 1175127.3 635539 3155648.5 1244922.5 1758254.6 1837450.3 1323675.4 1187530.7 1555390.1 564172 1170768.8 1471799.2 1380754.1 498201.2 1465451.5 1384957.5 2980587.4 2864208 1270197.9 1138757.6 1364378 4667012.5 1098668.9 3098555.9 2181140 8820159.8 1626658.2 3934761.2 1958677.6 919145.1 1440096.9 814483.3 1158951.8 453755.7 962839.1 708905.6 1620176.2 1151239.6 778520.5 580786.9 1458415.8 600148.2 1149870.1 1158537.5 1761361.1 1649093.4 1391078.6 1903924.6 1268166.6 1153870 2756202 1033548.9 8698976.4 2909844.1 1384279.2 1234705.5 2971948.8 2813318.5 2057675.3 2306920.2 2097941.7 1208418 1155987.6 2676503.4 989141 1789994.2 1446804.6 1545023.9 2108418.3 4336417.7 1583398.8 3148319.3 1817323.4 1235651.1 748555.1 6233041.4 3475610.6 12239846.2 10202470.2 5416340.9 2783795.1 1567634.2 843184.9 1766519 1719239.5 1097126.1 1056145.6 1873187.7 1255321.3 1465074.7 2323546.6 982398.5 1429897 1664847.2 1243849.1 2215355.1 1622515 1303262.1 1672478.8 1407224.8 2075453.2 11488119.2 7644089.7 1686908.3 1651498.2 943273.3 1255765.4 2201709.1 1753257.3 1007557.4 1141108.9 1754791.5 1527666.9 2525919.9 1024459.5 1134349.8 2918015 845415.2 1433270.5 844603.8 1532217.6 2478819.6 2306302.5 1830459.2 3253304.2 0 239.9663_97.7 - - - - - 239.9663 97.7 4 239.9666_291.1 1554924.5 2441259.3 2114548.8 2063304.3 1518073.1 1630993.4 1192871.4 1371515.6 1405808.1 1417478 1188997.8 888467.9 1151290.5 1448830.6 941396.6 1464349.2 1044674.1 1473064.6 1964051.5 1595456.2 740642 1289750.2 1415025.6 1561012.2 1170354.5 1830987.2 1647409.4 1421154.8 1342141.8 1696331.8 835270.1 1227940.6 1458469.5 1759313.3 1849603.2 1098486.8 1498635.2 1606591.1 1519149.5 1246507.9 1475156.3 1330586.6 1820951.1 871453.3 1799128.3 1576251.7 1779907 1968013 1542400.4 2183213 1395992.5 2402271.2 2288141.3 1420966.1 1449672 1783634 1691428.3 1673323.8 1246627.3 1641331.2 1683908.1 1760237.2 1772636.3 1390516.4 1978985 1577523 1488871.3 1738158.5 1137590.2 1183831.7 1302557 1218574.9 1477774.7 1204287 1569263.5 1937183.1 1639147 1514638.7 1097993.1 1437800.6 1602314.5 1136801.1 893360.2 791656.3 1627225.9 1581510.2 1769472.5 1816640.8 2018654.8 1484592.3 1645857.5 1663790.5 1604290.4 1445338.9 1293945.8 542736.4 1897298.3 1142850.1 1307833.7 736287.5 1478118 1285547.3 1604836.3 1392624.3 1546270.8 1468456.7 1217293.1 1206230.9 1351695.6 1325865.7 1712860.5 1775673.3 1619059.2 1455140.2 1719801.1 1735110.8 1759440.6 1724618.3 1771346.2 1999793.6 1653884.3 1949551.4 1785743.9 1193220.3 1891157.5 1791873.8 0 1119514.7 962351.1 1040643.1 1440985.7 2015370.3 1897073.3 819508.9 1452826.2 1658267.4 2054497.4 1584316.4 1288162.7 969216 1091489.4 1341395.1 969591.2 1010465.5 868591 1311797.5 1351443.1 1739600.2 2505621.6 1176783.2 0 1550982.7 894726.6 1902185.9 1091996.4 1514496.2 1424315.3 1564414.1 1627439.6 1832520.4 1532738.3 866917.1 1570135 2040650.9 1168826.4 1659800.6 1428259.6 1586446.2 2112763.8 1222456.4 972004.1 1983379.8 1706946.6 1754880.9 1430213 1938906.8 697698.4 1403208.4 2009507.7 1566002.1 1671225.8 1796121.5 1908522.3 1777461.7 1648607.2 1830874.4 1765255.9 1495694 1434417.3 1809867 1190405.6 1601603.1 1511259.1 1839636.9 1569436.6 1325202.8 1020884.2 711220.8 1134456.4 1465296.9 1066413 1107161 1686812.7 0 1807960.8 1639577.1 1817610.8 1392337.7 2212153 1552821.3 1263471.4 1591503.6 1255340.4 1411791.9 1777775.9 1507266.9 1672529.8 1013160 1608036.9 2053199.4 1553383 1400932.1 990605.8 1191211.6 1971809.9 1646480.1 1421022.1 1743811.1 1517129.9 1367750.4 1449614.1 787051.9 1889027.2 1440349 1126984.8 1867712.9 2157244.7 437009.1 1562728.8 1420528.5 1461394.1 1246643.3 1951036.2 1249616.3 1789565.5 1301045.7 0 239.9666_291.1 - - - - - 239.9666 291.1 4 240.0062_90.1 2255179.5 0 0 0 1085251.7 711156.1 669355.7 671440 642368.2 604132.4 663670.9 724660.6 880952.6 600943.2 733046.2 596710.1 658113.3 561115.9 613197.4 682612.9 707770.2 553630.9 618352.8 768647.9 654812.3 726551.7 0 697175.3 564391.7 1082222.6 594319 540818.5 558214.7 534386 735777.5 552243.1 557738.8 666708.4 481819.2 789627.7 973688.9 510606.4 655923 1136667.8 952276.4 979795.7 1169207 949099.5 469315.8 0 0 0 0 0 0 418989 328229.7 485230.7 595181.3 747565.8 487028.9 421288.4 886120.6 788743.7 774972.4 984453.6 613127.5 902654.5 1068176.2 737621.5 677098.6 818137.6 820269.4 859788.9 0 0 0 505161.8 716982.4 547468.1 964475.3 970135.5 1138972.3 826302.6 535760.6 0 606144.6 1307058 735039.1 597624.2 849471 759057.3 588515.7 517490.2 559639.8 790425.9 1528479.2 0 0 0 0 0 0 0 421141.7 840208.5 576062.4 585446.4 1036236.7 1117135.6 721159.8 825640.1 737532.1 0 569619.7 531752.9 686131.4 592231.9 549823.8 624936.2 638048.5 702499.4 503454 0 522686.5 632183.5 0 856412.7 659558.9 548913.5 601312.5 0 471395.7 712733.8 810334.1 315875.2 0 0 1554735.4 1404452.3 583089.8 533680.7 1145252.3 902666.2 0 628075.7 0 0 0 0 0 0 0 0 0 223371.6 724347.1 767131.3 798517.4 857587.5 1194160.5 794697.6 765945.2 538710.8 551282.4 765183.2 478592.9 505217.1 222404.1 834506.1 1038067.9 0 931793.5 0 0 835392.1 783744.4 448569.3 0 425051.7 0 482123.7 501476.1 951671.3 749482.1 1311112.6 0 927435.6 0 1154837.7 644987.9 723236.2 976245.1 455848.5 551303.5 1019167.2 0 0 0 0 0 0 0 573962.4 566632.5 803979.3 494182.6 804985.4 0 1591772.5 810717.8 0 765088.5 820080.3 0 900571 546726.2 622628.2 1044355.3 494807.6 0 0 0 0 713650.5 667167.5 589427.3 559813.6 710653.6 634887.4 1000325.6 484357.8 618875.7 1320923.1 0 668789.2 0 627914.4 761383.6 599755.5 560629.2 800519.5 0 0 0 0 1704869.2 240.0062_90.1 - - - - - 240.0062 90.1 4 240.0292_112 5266448.7 1009865.9 945252.6 3770241.8 2505419.8 5808748.1 4989567.2 3454738.4 2955755.1 4953585.6 4311710.4 3750131.9 3380557.9 4164217 3596610.2 6723072.4 4666321.7 5938019.3 3532268.3 4239490.1 5591505.7 4803477 3608919.9 2942378.8 4759308.8 6105159.8 3648362.1 1633265.8 5940680.8 4368065.7 3275363.4 3905460.2 3746678.1 3537728.5 2974217.9 3953203.8 3571364.5 5924090.3 4060299.6 3320405.9 2508808.8 2546891.7 4038252.7 2217821.6 5277407.9 2929432.3 3417143.4 3346074.7 6054176.9 3321744.9 5812093.6 2404860.3 0 0 3187594.4 2584440.6 4431623.1 2904514.8 1283467.3 4639794.5 7141684 2425934 4168744.8 4045645.5 2350878.8 6795484.3 8866960.1 2928184.6 5928676.3 4285520.3 3197378.8 4323035.7 4272997.9 5371142.3 1763101.5 1712273 3621777.8 5361749.7 4900426.1 9066987.1 3077225.9 4686845.6 6930371.4 5139833.9 4360715 4360141.6 2601157 4119016.4 4435515.3 5037314.5 4447294.7 3914492.3 3673590.9 2400127.9 3763106.3 2383363.7 4003135.6 2154212.7 1272630.5 2651766 1657759.1 1077546.2 968726.1 3871057.3 1950141.9 1436611 5499140.4 6011368.1 6491346.7 5134993 5906462.6 3890532.2 6971955.2 7522934.8 4377497.4 4419803.7 6383249 5490136.6 4247807.9 6273448.1 5197728.1 5310041.6 6134498.9 666205.1 5028486.4 4666008.4 4735870.8 4571113.5 4019596.8 4445322.9 4770470.6 3786451.4 6942093.8 5130761.2 3649844.3 1979335.5 6298205.7 0 4343319.8 5022329.9 5596254.1 3468672.5 3787799.6 3644473 2585614.4 6754279.3 1744216.2 0 0 5365332.9 1754864.1 1284777.5 3523770.2 1479771.2 1363004.8 3030670.7 2620787.6 2936712.4 1935863.7 4999026.9 3601297.3 6367287.5 3354274.6 2445961.4 4891230.9 5764915 3610648.7 6731650.6 4287222.8 3781368 5149761.4 3698556 6006944.2 1542154.3 1890367.8 4304742.6 5712078.5 5192416.5 6107449.5 5306253.6 4889214.2 4344850.6 3201645 3074894.9 6642930.6 5795902.4 5674653.7 3877878 5838496.2 7908874.1 2878309.9 5204938.4 3789690 5864670.4 5688022.3 6054862 2003719.2 3002611.6 430627.5 984541.6 1135218.4 407774.5 6081138.1 4567384.1 5120147.9 5814092.4 4027360.4 6333910.4 4837460.5 6139521.1 4557827.5 3710413 4991090.4 5557273.1 3636464.5 3544635.4 6326218.4 4893120.4 5751885 5237653.1 4909301.4 7715187.1 0 369146.2 4004495.8 4078215.6 2205666.9 3225889.1 3480507.7 5009175.1 4740174.4 4887200.1 3937196.9 3022927.8 0 5298726 4068927.8 7222157.2 4301796.4 6030664.3 5212529.1 5635906.4 2187597.7 2442869.9 308081.7 3074196.1 4468922.3 240.0292_112 C20589 D-Glucosaminate-6-phosphate;2-Amino-2-deoxy-D-gluconate 6-phosphate M+H-2H2O Unique NA 240.0292 112 4 240.0924_293.7 4000014.8 0 3327890.9 0 0 0 0 8814190.6 6601097.5 7835856.4 0 0 0 0 0 6841092.2 5937226.7 5772912.2 4907262.1 0 4209523.3 8156299.5 0 0 0 4711527 4042248.3 0 8753137.2 0 0 6564397.6 0 0 6505588.4 0 0 0 7038719.9 0 0 0 0 7601771.5 4869599 6158769.5 6688752.6 0 0 0 4261552.7 3115029.9 3037459.6 3477113.3 5378146 0 9527447.9 3943554.9 4584136 2503655.5 0 0 0 5475280.4 9032632.8 0 8119622.8 6231244.7 5943807.6 3733232.7 6347908.3 0 0 5813648.1 2711703.3 4511922.4 0 1657714.7 7577185.1 1689416.6 3899829.4 5783890.3 5658995.6 8159380.8 5176773.3 0 4804264.4 0 0 0 5239585.4 0 0 3988755.1 0 0 0 1646861.6 3446413.6 4417706.5 7292345.8 3118422.6 2273883.5 2338622.2 5849799 0 7114288.6 2008586.5 0 5324851.7 7693437.6 6709961.1 0 5506685.7 0 0 6610466.9 0 6149127.1 0 0 3621368.8 4699321.1 1601064.3 0 0 1992260.5 2113548.1 2995968.1 4075510.9 0 0 4893358.2 3709993.1 1430649.3 0 0 5372452.3 4147749.5 1987151.2 5808734.9 3069667.3 6559100.7 0 6762687.2 2235650.2 1378449 4409313.6 4108614.7 3461628.2 4165860.3 4097329.7 5204928.2 4715679 4418853.6 5253363.4 0 2972432.7 4588442.8 2894721.1 3856405 6265352.5 6127146.3 4529028.1 5225249.7 4712661.7 5854029.6 3230911.3 0 6712230.8 5418308.4 0 6320918.8 2630352.1 3570139 3750779.1 3201273.4 2694430.6 4366047.1 4195594.8 4450069 3249345.6 0 4128791 2609733.7 8439594 3091012.1 4469504.3 2888141.8 774301.4 4413603.3 0 3563704 3398903.8 9359480.6 3764456.5 6795671.6 1641924.9 5110558.9 4189795.2 2067344.9 7457947.9 4062022.7 8872702.3 4659486.2 2165244.6 8534351.2 5281544.9 2101117.2 4973277.4 5136611.5 5860435.6 3641399.7 3086296.1 4963062.8 4439118.7 1549824.7 4889377.8 4519375.5 3146459.4 8278029.6 4718009.6 2020072.9 3855243.7 3306480 4057509.1 3882754 4768215.8 4608480.7 4128899.6 3832888.9 4310058.6 5767094.3 4616142.4 3974025.3 4248414.2 4536727.1 4485290.2 2923135.7 5310598.3 0 5571740.7 4949738.2 4127068.2 2492446 3210739.1 3292879.1 240.0924_293.7 - - - - - 240.0924 293.7 4 240.0924_75.7 2277560.5 1625701.8 2732685.3 79098.7 3630457.9 1625320.4 2114978.8 2327632.5 1381163.5 2812132.5 1466435.6 1972088.7 3315501.7 2792858.3 2402674.5 3125604.7 1486407.1 1846672.9 2464449.7 2301590.9 2181683.2 1858378.2 2450696.3 2941996.2 1751724.2 2810008.1 2281323.6 1337343.7 1236701.6 3199631.5 1733964.1 3430070.4 2882596.1 3046126.6 2393623.9 1685505.4 2261524 1565587.1 2369301.7 2845390.1 3650964.5 2061846.9 2651112.4 2066559.2 2162956.2 642641.5 3417122.1 1510085.1 2078455.7 1439459.9 1808836.3 4450473.6 2847161.2 4101130.6 3511087.8 3625246.1 1839712.8 2178545.8 1921641.6 1573970.6 1275153 1226532.8 2442280.5 2164784.9 2305026.7 1745795.6 1260743.9 1864081 2605302.9 2265642.6 1544857 1078132 1781125 1259390.5 3423691.7 2574806.4 1900074.9 1741526 1893107.3 1910800.5 1968422.1 1993231.8 1540907.4 1814707 2656373.4 1187813.2 2140747.9 1634504.9 1758828.9 1786257.9 1478078.2 1265521.7 1691482.4 2319401 1872502.6 1999570.6 1282285.5 2843201.2 1591393.6 922138.5 3641069.1 2719952.5 3856482 2677651.1 1476819.5 1797419.8 2009476.7 2304076 3330010.5 2872008.3 1086073.8 1145056.8 1844989.1 935901.9 2431309.9 2651198.1 1713027.9 2043637.1 2320415 2621223.8 2733793 1605187 2212423.5 1721240.5 1287112.1 2015791.3 2797773.8 1647956.3 2928364.9 1236168.9 2114223.3 1171918.3 1540193.7 1930108.6 2377423.9 954493.2 2265706.9 1233327.4 2914717.4 1854730.8 971236.4 1220031.2 2258325.1 2331358.3 864033 826226.7 2068950.8 2364692.7 1293161.5 1978065.2 2243161.1 1648394.5 1261116 2147627.5 2222500.9 2903254.4 2357096.5 2369268.1 2200002.8 2732877.1 1303777.7 2910961.6 2141609.3 2412901.5 3081342.8 787238.8 2163236.1 1722389.9 3679294.1 1321316.5 1443791.8 2797799.7 416562.5 3677647.6 1652009.8 1716293.6 1690447.1 2071086.9 1781998.5 1232860.7 984610.9 1239955.7 1919019.3 973281.7 2200605.6 2940567.6 1825733.9 2198978.7 106067.2 2231186.5 1624119 1422064.5 2643478.5 2306737.3 1753984.7 2391387.2 2732918.9 2070230.5 2343368 2230392.3 2436771.2 1463922 1632781 3183772 902881 1561935.8 1485011.4 3167722.5 1441702.9 1037353.2 1520967.8 709819.5 2294983.1 1199157.7 2253762.9 3829686.5 1570463.8 2211015 1636388.6 1439137.1 2205875.3 2052173 2016962 2604859.3 2293561.5 1536717.4 946637 1278261.3 2223166.8 1957313.4 2780560.6 1280509.3 2034208.3 2335163.5 822152.8 2983981.6 1535975.9 3294032.7 2511978.4 922833.4 2636301.4 1645614.2 1373394 2095703.4 2519112.1 1888162.3 2757517.2 240.0924_75.7 - - - - - 240.0924 75.7 4 240.102_48 1717807.7 1874115.3 319028.7 835824.9 3037498.3 4421565.6 5565766.5 11298879 3920710.7 5462912.1 6426111.8 6191335.2 1957931 7193557.4 4944037.2 6623491.2 8028665 3666087.3 4935692.1 7443298.6 2807815.4 2178331.7 5724291.8 5470293.2 4310146.1 567678 246840 4517472.5 3218597.7 6636008.4 8561209.8 11635759 3421411.6 1989835.3 11354720.3 2767840.8 6265928.7 4775304.5 5667660.5 1593125.2 2378569.7 6598699 5549121.2 7059423.6 5382592.8 4079244.6 7327680.1 3967690.2 5034997.9 3816096 2926850.4 2145648.4 0 0 2316544 5436776.3 3996840.2 3597477.4 3663703.9 7931604.9 10053335.7 8499584.1 5334818.7 1965745.5 8896598 5247220.5 1631803.4 3060819 2908980.8 7227442.1 7802436.8 5638842.9 5048026.3 5725280 0 0 5137690.8 5415523.2 4324910.9 3524745.2 3115129.3 3893808 13454461 4797758.2 1676646.7 1717589.7 1716815.8 9101470.2 7002855.2 4850589.8 5422262.8 2852294.1 3221438.3 4925431.9 4647814.1 5471546.4 5144266.5 5188242.7 1767494.7 1921768.2 2959635.6 7285668.1 1132091.9 8964504 2269941.9 2498738.8 4580971.1 7020975.7 3132722.8 4280443.9 8164057.1 3931237.1 7340232.4 7078597.1 4248472.8 6326786 9037398.2 4606156 6880880.7 5312837.3 4951179.9 4470237 3380957.9 3742557.1 3523835.6 5870889.5 19030813.1 3714514.3 3916500.3 3812844.9 1963404.2 5955381.9 4467388.9 4588527.3 2019827.9 6640086.1 4606973.3 0 4825330.8 3411970.5 3199324.8 6046678.7 3988651.8 4738739.4 2941776.4 7473374.9 3188694.2 1795491.4 4916812.3 2829302 9282218.1 7380886.8 5182469.3 2477220.4 7410891.6 1290681.1 5305617.1 13135332.3 10718915 7141338.3 4514949.2 3402745.9 3493485.4 2723148.3 2037713.2 7202525 4507057.1 2483366.5 6892162.1 4568032.4 3104439.1 3376153.5 4304355.9 1225160.2 0 6775019.3 3816139.2 9553033.5 5175405.2 9138310.2 8091320.1 5685256.1 2600872.3 4142431.5 6341141.5 2603602.9 2866261.3 2558543.4 1399726.3 2471099.5 2790356.4 2423499.6 6296023.7 6996846.4 1692395.9 8295327.5 4000058 2369090.9 3707987 2862679.5 0 0 4062895.4 2926162.4 4983188 4670751 2427337.7 6247409.9 5212881.7 9349369.1 3168892.6 3970272 9054295.4 9926448.5 5468602.9 4117995.5 5535687.6 1416241.9 5125675.3 3907246.5 0 2050538 1882889.1 2011085.3 2563218.3 8363968.5 4636935.7 8035384 3433276.8 5023431.4 2700495.1 2738224.7 4930896.2 3910340 0 4123457.5 7010079.6 9831665.8 9453741.7 5063014.1 5533796.3 9463159.4 0 1848402.3 1525202.2 2562547.7 1339801.2 240.102_48 C03954;C14481;C14633;C14656;C14678 N-Hydroxy-2-acetamidofluorene;1-Hydroxy-2-acetamidofluorene;1-Hydroxy-N-2-fluorenylacetamide;N-(1-Hydroxyfluoren-2-yl)-acetamide;7-Hydroxy-2-acetamidofluorene;N-(7-Hydroxy-9H-fluoren-2-yl)acetamide;3-Hydroxy-2-acetamidofluorene;N-(3-Hydroxy-2-fluorenyl)acetamide;5-Hydroxy-2-acetamidofluorene;N-(5-Hydroxy-2-fluorenyl)acetamide M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA 240.102 48 3;3;3;3;3 240.1613_26.6 67840011 0 0 0 28524067.1 32377849.6 43512187.6 45265390.5 34493472.5 27166485.1 7984667.9 55799090.3 59468428.2 51233148.2 50026568.6 47717734.1 41863379.9 34983871.4 26200490.3 49827144.3 37002600.7 37284071.4 42050196.8 30688570 47085159.1 0 0 19206920 37412849.3 20417602.2 45640883 41928805.9 19825118.3 49686371.7 33304925 29996661.7 40803375.7 63303305.1 45223676.6 50858620.3 51396796.7 44817652.1 47530605.3 45460277.4 38338793.1 37403384 58477885 58189709 0 0 0 6188149.5 0 0 37814996.7 34938079.3 37262502.1 38772507.3 36854900.5 40595402.2 38766280 27671605.4 40702893.7 37007743.4 36916587.3 40486397.8 37833572.5 46995566.8 40635601.8 44085889.1 32673341.9 33661308.6 46029178.6 42063364.5 0 0 33977511.3 35500413.3 38330210.7 37914336.2 28113373.1 30312716.5 12592660.9 43912761.8 40611176.3 37584088.4 41935789.9 41120919 36048665.3 36913367.5 33154168.2 39045734.7 41563841.5 39144057.8 39850830.7 38447092 31253174.5 0 0 1713334.8 6947410.6 0 0 29642762.6 24437296.6 33766724.5 36447650.7 42168815 39905561.2 27771877 36879943.8 33041866.1 44316728.3 34426150.1 32805141.2 52656154.3 30764382.1 28718430.5 31048169.9 38146271.4 42415905.4 31104564.2 49973981.9 0 40973980.9 30036570.6 2675890.5 46318215.9 38028776.6 35311787.7 45530292.7 25425190.5 47141331.1 33583627.3 48277076.1 30674974 36964825.1 25709050.2 31941510.2 35294050.6 36568539.8 44540589 35518785.6 40922639.7 33802070.1 23436978.8 0 0 951691.5 1952194.8 0 0 36585537 42327592.6 27842207 36799413.3 41305073.5 42306704.3 45715245.8 39739133.5 42150477.5 42204110.1 38525354.3 41400167.3 26963156.9 18625366.2 39411116.1 37782216.3 22315514.6 35211633.1 44575280.5 52584168.4 40877548.3 0 0 24137604.7 31806486.8 39730774.5 38912632 37235008.7 33710702.8 35558320.8 40767168.9 44184668.1 32879386.3 43464669.2 27120972.4 44326004.4 39167623.1 42081749.2 41760054 40113830 40300221.3 41550242.6 26608248.4 49097273.2 0 0 0 10533885.7 6351983.4 6672668.5 16678949.5 14916861.3 16506575.6 18631031.9 15915239.6 15713880.9 16945352.9 601701909 14543902.6 15180980.6 14726747.8 15066629.2 113243616.8 17250950.2 14652959.8 14820947.6 16258306.3 16521430.4 15751101.5 15684016.1 6422187.7 6985714.1 13315578.3 15642379.2 12891942.5 101571749.2 14485808.4 15558413.7 16064401.4 15460223.6 15702637.8 16985943.4 7398347.5 16536768 15520486.3 13495015.3 578369769.9 16157470.1 16045963.1 16066672.5 14999300.2 6427706.2 6649756.6 8651812.4 14836818.2 240.1613_26.6 C07053;C10348;C11770;C20409 Isoetharine;Macrophylline;R-Salbutamol;(-)-Salbutamol;Levalbuterol;68-Dimethyl-67-didehydroergoline M+H;M+H;M+H;M+H Multiple InChIKey=HUYWAWARQUIQLE-UHFFFAOYSA-N;NA;InChIKey=NDAUXUAQIAJITI-UHFFFAOYSA-N;NA 240.1613 26.6 2;2;2;2 240.1615_116 18143454.6 91777863 77863764.9 45527459.7 23980231.5 52885244.7 40951188 49075200.8 43621735.4 47676878 40287851.9 61084051.9 50751658.1 49065131.5 43686242.4 55878703.7 45880069.4 42577067.8 25168616.7 53527067.1 51677371.9 49881060.2 51734577.2 52751099 54898273.8 56931902.3 47891243.7 62168617.4 54908708.2 43993842.8 62543793.6 53044809.9 49854904 58447763.5 66495156.7 49498881.7 59850499.6 68954580.2 62537878.7 38425732.9 48807130.1 44495589.9 54795278.3 48934826.1 60209655.6 48841007.8 52563324.3 47296566.1 57145761.8 57112893.9 112970993.3 107672796 104680347.1 74494709.8 50014943.5 50167387.9 55151864.6 50346098.5 33751175.9 50305616.6 49910461.2 48716693.9 47641568.7 53105247.5 40873449.9 50885873.1 46369864.8 44941249.4 41416896.9 48825686.2 53449360.7 41614368.3 52646182.9 41258716.5 72120470.8 75977172.7 51024388.6 49554243.5 49863050.1 53675807.6 55708738.1 37052986.2 59493110.1 48672120.1 45198108.4 44213556.3 50726454.2 34756435.6 58585579.5 42491321.7 46173204.4 51480303 44418258.5 48836155.9 50528554.1 35223133.8 51162983.5 74269931.5 66078104.5 98869055.9 69724683.2 66709337.5 71539832.2 53959683.2 50270047.6 38823792.9 49420005.9 46571571.6 44589504.6 48822792.9 48760637.6 47365996.3 57541296.3 46818462.8 41402329.7 43485032.7 51380413.5 51425957.4 49269640.5 39967413.4 44560458.5 34075487.8 43888915.9 34317983.5 45269850.5 41910691.3 36077986.7 48051986.8 59429145.8 38770638.8 42717678 53526731.3 34792116.8 42781233.8 49265697.5 59073379.2 55672612.8 101041493 52261103.5 52916397.8 39738503.4 51445764.8 52378305.6 57322966.5 58843839.1 50521377.5 91219868.5 88536040.6 108779465.5 69763467 20679712.7 7117208.9 53610659.8 39658194.4 84399924 57286872.4 61552492.7 53397725.2 61171481.9 55242643.6 54095894.5 30189138.5 64108442.7 54071976.3 49880203.2 58577698.4 56910354 57895308.6 51717032.1 45878991 58325594.4 41860691 49077354 76655843.8 55682968.5 59847915.8 51900055.3 18332336.4 54072015.3 31742829.4 47819398.8 54336703.7 47818031.5 46232896.9 53375852.3 74549750.9 62481687.6 71885871.7 43776021.5 58310201.2 58253834.6 52598298.4 53776317.8 47490053.6 60200817.9 51351076.9 87052532.2 55791347.2 79250633.2 114081013.8 54912200.3 82401536.8 52664072 49517458.9 40879862.3 48594864.6 35458456 56636735.2 38936551.6 0 48238080.9 44268719.2 42756826.7 45328050.6 0 47493494.4 41863108.8 49276091.3 53293923 48974641.6 48034124.6 58216761.4 77755492.1 44767476.3 49718814.1 45992010.2 43165803.8 0 52759333.6 57042734.9 51882402.3 43929472.8 52362411.4 42669007 107770834.3 51322724 57189725.3 30548256.6 0 52382997.1 43426057.3 48682588.4 48100252.2 49660936.7 34608162.8 49504455.9 52402405.8 240.1615_116 - - - - - 240.1615 116 4 240.1615_218.4 0 4377932 0 0 0 0 0 0 3936976.4 2909592.3 0 0 0 4792625.8 0 0 0 0 0 4711179 0 0 3561775.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3211754.1 0 0 7261190 4148437.8 0 0 13003983 0 0 4920116 0 0 0 2686957 0 3816889.2 0 0 0 0 0 0 2382358.6 0 0 4457396.5 0 0 0 13379290.1 0 0 3621034.3 0 4480752.7 0 10054112.8 2878385.2 0 6052599.5 13027298.7 2199611.8 0 3810720.6 0 5626927.3 5330987.3 0 0 5118019.5 6520891.5 0 13194204 0 0 0 0 0 0 6007686.1 0 4656587.8 3501855.9 6978166.1 7018033.2 0 0 0 0 6845474.9 0 8149622 5988680.9 6368465.9 6546434 6220716 9863257.4 5154590.7 7487335 0 2986751.1 5429823.6 0 3700386.4 15327609.7 0 0 15797913.6 4054651.7 10854513.7 0 0 7702055.9 0 0 2766549 3860106.3 599397.4 0 0 0 0 0 0 0 12790590.6 12839163.8 1841991.8 11882595.4 0 0 0 0 3269059.3 3798657.7 0 0 0 3574528 0 0 3540998.7 0 14240661.5 0 2973291.2 0 5472062 6075218.1 5683722 8017088.7 0 3899472.5 4247724.4 0 0 0 0 3487464.4 7567183.8 0 0 0 9006189.9 0 7543066 9176873.6 0 11545771.6 0 0 8241893.3 0 0 0 0 0 0 3803635.1 6145796.7 0 0 0 3211022 3646709.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7182761.6 0 592957.3 0 0 0 0 0 0 0 0 5982092.2 8458877.9 7458599 0 5472729 7117608.8 7517061.4 8699781.6 0 0 0 6744254.4 240.1615_218.4 - - - - - 240.1615 218.4 4 240.1615_295.4 7161324.7 16257666.8 15584809.2 16447330 12286407.7 12165962.3 13422515.3 13606783.1 9672189 13724821.5 13301869.8 15053576.5 10827983 14357663.2 14631252.9 16354821.9 15519089.3 14594906.1 16419491.4 13997575.9 17025253.7 16548447 17330275.6 16073091.1 9434718.1 15708566.2 23320554.1 17933315.2 19577195.6 17172710.3 15585868.8 18663106.9 19978336.3 19194733.1 20257538.1 19885976.9 20522760.4 21741174 21129681.8 17096653.4 12118809.9 18541436.1 18517013.5 19034636.4 20660317.7 16102843.1 14502555 16495825.2 26855549.5 16892695 23425481.7 17059275.9 9220572.1 11522493.5 18417020.1 13787634.9 19251341.7 7153928.3 16880905.5 18633305.2 18093521 18275989.4 18843452 19303023 17749037.4 18693302.4 18563469.6 18418213.7 19065863.6 18361941.4 19651469.3 18991891 20025817.8 13582853 17012329.5 18419529.7 18597685 19310864.2 18701197.5 12242761.4 21372572.7 11301630.6 19066932.7 18185999.2 20748914.2 7196858.1 20737467.6 19340930.6 20604082 19969803 19435494.6 15118902.5 7403521.5 19084794.2 19980603.3 18618942.3 16340317.2 12501601.8 13015765.7 12210012.7 17345366.4 15915016.7 16081145 18339233.4 18121627.2 18140927.9 16593870.2 12346398.1 15615285.6 17123924.7 17870998.7 16936190 12065629 17325900.8 17188185.2 17836106.5 18009141 19472885.4 13324331.2 17545232.1 17487599.7 7162662.4 12927530.1 15929391.1 19512098 16793743.1 14467430.4 14399451 23666142.7 14160275 20449119.8 21102082.1 18242134.3 16597329.8 21595209.5 23839198.2 17145533.6 28036569.8 19467879.2 19319284.5 18986907.6 21125864.8 15549809.1 20962912.7 8876741 15089932.3 18050388.9 16497591.3 7320768.2 13112476.3 13311107.5 20482034.4 21265325.2 22779122.3 21675001.4 15028739.4 21284570.2 14151711.1 15100020.3 20278935.6 20030049.8 14318668.3 20152221.4 17154393.8 14488351.1 19925987.5 20354650.3 21383750.5 20676864.9 20858985.4 20065779.9 19318865.3 19971602.2 16838199.4 22152330.8 21736195.6 13852851.9 19571650.6 20346674.7 13672262.9 8243312 20060588.7 9653658.9 14152729.9 20842671.7 20102452.7 9193448.7 19181232.3 12839133 18456294.7 15011485.5 14189765.4 13729618.4 10392059.1 18885802.6 18671969.9 18798430 19064057.6 12498191.9 15513810.5 20819094.2 20047644.4 14804856.7 19475182.3 14378096.4 21069456.1 20763665.3 18354948.1 7027816.9 0 17734504.7 18580150.5 18285444.3 7935154.7 0 14303122.5 19682094.5 19766718.3 19636473 19112202.7 17519023.9 17031078.2 12837661.6 12853677 17109825.2 14354133.2 16647062.1 0 14216198.2 18241988.5 13407235.5 8001840 19640333.8 17632822.4 11396889.7 19772796.1 19890359.5 13430927.7 0 18681955.7 20285404 13114937.5 19902442.7 11463347.8 12296695.2 17773950.5 19572372.3 240.1615_295.4 - - - - - 240.1615 295.4 4 240.2322_106.8 1224225 1236383.4 1634221 800538.3 941692.2 1009429.3 989486.7 868282.9 1287568.5 1043682.4 1159934 1122671.7 1197546.7 856839.4 1051725.2 828831.9 896922.6 1357330.8 1173512 880727 1145071.8 918495.2 1147769.9 809106.7 1208470.9 836845.4 335582.1 1000820.8 1163026.2 777599.3 1032975.6 1085605.4 1659251.4 728004.7 1017173.7 454919.5 841173.6 644879.4 955832.4 1709470 545147.9 1565656.7 1397787 1089735.8 1159272.2 1148287.5 745353.7 583511.4 2103552.2 1665679.9 1915223.4 1399999 2256494.3 519430.9 1830994.8 1100107.3 1082498.8 1023622.4 831325.3 1160848.3 1039015.3 625018.8 1363426.1 1382291.7 689594.1 753844.1 1231649.9 1359756.6 788404.1 1260868.1 1201619.7 1453657.3 604990.2 1329044.6 506534.6 1126663.3 1256179.9 1004796.1 825142.2 1100070.2 696539 964375.2 1029221.7 1164468.5 561155 944009.1 1069355.5 1232571.5 748653.8 1180594.8 1593456.7 1260548 679959 758930.3 1099052.6 1092155.6 681647.7 805856.2 1522294.9 1751255.8 1732417.6 410678.5 1114255.9 1837568.2 1056852.2 1257093.9 915547.1 1173465.6 845417.6 1249857 1269492.5 1247114.2 842822.6 1090119.9 641978.3 950796.7 1327635.1 1652096.5 1105198.1 626336 1345481.3 934346.1 1183678.2 1554160.3 1333947.5 943139.2 492964.8 1103885.5 1183657.6 1359110.4 1125505.1 1135535.9 1259755.6 1118869.4 1579965.7 979136.6 1444522.8 711870.3 991445.5 1332320.3 888294.9 871060.9 655249.6 1242544.3 825072.8 554898.9 344680.1 699979.3 224365.9 770665.6 488975 334728.1 1399721.8 933656.5 927562.5 1069973.6 1365992.9 1636091.7 931034.5 1391001 909507.6 1001358.2 1492031.6 1387464.8 988834.5 1575316 513837.7 874881.9 845183.3 1188965.6 918089.1 1182384.8 1488997.5 1455196.2 727092.3 1094478 1113643.5 1201254.6 1291604.7 1129297.6 1175956.6 1508209.7 1568903.5 812670.3 746084 1164159 1635444.4 1645284 1420887.5 1270064.7 302647.8 1307732.2 1029718.4 712683.1 1104953.1 587103.2 1128306.4 389197.2 1448665 874825.8 502051.1 857594.4 848260 788266.4 688924.7 1221355.9 847556 837651.4 493524.7 1303319.7 1226931.5 1214721.7 1094885.4 1653781 1090593.1 1552845.9 1205395.3 1200002.4 1790010.2 1239204.9 1115009.6 1055626 800991.8 827079.1 1135491.8 1653348.1 1136986.3 1094949.8 800973.2 583096.8 1758317.3 1070564.8 860365.5 1606494.2 402884.6 885027.7 1218893.4 1716055.9 1000323.5 1012186.3 1172127.8 1332294.6 1208979.7 345961.3 1277005.3 1363534 847306.5 240.2322_106.8 C01126;C03220;C09621;C09628;C09631;C09651;C09663;C09664;C09676;C09682;C09698;C09704;C09705;C16143;C16813;C16970;C17124;C18245;C19743;C19744;C19746;C19755;C19756;C19893;C19974;C20172;C20181;C20184;C20479;C20576 (2E6E)-Farnesol;2-trans6-trans-Farnesol;trans-Farnesol;(2Z6E)-Farnesol;2-cis6-trans-Farnesol;(-)-alpha-Bisabolol;Levomenol;Carotol;alpha-Cedrol;Cedrol;Cycloeudesmol;alpha-Eudesmol;beta-Eudesmol;Guaiol;Himachalol;Ledol;Nerolidol;(3S6E)-Nerolidol;Patchouli alcohol;(1E4S5E7R)-Germacra-1(10)5-dien-11-ol;Germacradienol;Valeranone;Hinesol;gamma-Eudesmol;Machilol;Selinenol;Uncineol;8-epi-Cedrol;Drimenol;()-Epicubenol;(3R6E)-Nerolidol;Patchoulol;Presilphiperfolan-8beta-ol;10-epi-gamma-Eudesmol;10alpha-Eudesm-4-en-11-ol;()-Caryolan-1-ol;Cubebol;Avermitilol;()-T-Muurolol;()-tau-Muurolol;(1R4R4aS8aR)-16-Dimethyl-4-(propan-2-yl)-12344a788a-octahydronaphthalen-1-ol;()-epi-alpha-Bisabolol;(2S)-6-Methyl-2-(1R)-4-methylcyclohex-3-en-1-ylhept-5-en-2-ol;Kunzeaol;6beta-Hydroxygermacra-1(10)4-diene;(1R2E6E10R)-37-Dimethyl-10-isopropylcyclodeca-26-dienol M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4 Multiple InChIKey=CRDAMVZIKSXKFV-YFVJMOTDSA-N;InChIKey=CRDAMVZIKSXKFV-PVMFERMNSA-N;InChIKey=RGZSQWQPBWRIAQ-CABCVRRESA-N;InChIKey=XZYQCFABZDVOPN-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA;NA;InChIKey=JIFKIUVSUFVKTE-RSKUSDAESA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 240.2322 106.8 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 240.2322_230.3 1361246.8 1503362.3 1568258.8 1921934 819687.2 853798.2 2686717 2052804.3 1472611.3 1464446.3 1626399.9 1902715.6 1647430.2 1714089.5 1492687.5 1035659.7 1858103.8 1337393.2 2072992.8 2153172.9 1163249 2112527.8 1453030.3 1974048 1463251.3 1154805.6 1452027.3 1386639.6 1315767.4 782577.1 2467394.7 1085918.8 2510505.3 1208928.7 1519770.9 1085229.1 1764241.4 2075365.1 1599117.4 729486.1 1663224.9 1007258.8 813070.7 2131802.9 1907422.1 2122972.8 1721869.8 1473118.4 1071212.4 1346461.3 1355880.7 1424359.1 984534.8 1559455.8 1919748.3 1712399.2 2044246.9 1472076.9 420583.3 1900028.1 1526297.6 1610114.4 1767176.8 1976032.4 1835060.4 1753426.3 1446819.4 2021814.5 1738486.9 2094932.7 753673.3 1088592.6 1472566.8 1020286.5 2115045.5 1913101.3 674846.2 1682998.5 626688.6 1232915.7 1844005.6 2246864.1 2119538.7 1753627.5 1871835.4 2007225.8 1248479.8 1676959.7 1604523.8 1878946.9 1221969.6 1402748.2 1468326.1 964853.8 1662134.9 1107047.8 911843.1 2632958.7 1106008.8 1534215.1 2744222.6 687788.7 2823336.5 2082343.2 1391377.4 1417028.1 2213889.4 1584652.9 1337364.2 984616.6 1244860.3 1334148.6 1693269.4 1561684.4 1734332.7 1435590.9 628951.1 1266362.4 1809595.1 1330188.8 1152547.9 1050699.9 987972.3 2463924.7 1258284.4 1884869.8 1431925.3 2129438.5 1454466.1 1147391.5 1631660.6 1440936.3 975461.1 1652317 1746093.4 1736488.4 1463854.6 865123.7 1016678 2038320.6 1463776.5 1078527.4 1861782.9 1307730.4 1910866.4 2060780.7 1653729.1 1765503.7 1791320.6 1817762.3 1149235.3 2108346.7 1298195.8 930780.5 788507.8 1506640.1 969516.3 1418997.7 1430238.4 1743058.4 1396692.5 1716478.6 1649541.3 1240962.9 1751525.3 1581796.5 1315977.9 1964516.2 1389982.4 1135596.4 789601 2022453.8 1085118.3 2023101.6 1876047 1351233.9 1047588.6 1713223.3 2093560 1331188.6 1090664.3 1066758.5 1366241.3 858511.9 1354678.7 1036481 2230068.1 2034965.6 1993732.9 2139078.3 1038755.3 1962197.2 1351263.3 1892528.2 990276.4 2096529.7 2679772.2 1448863.8 2566908.2 2143098.5 2195909.5 1314086.7 1146476.5 1490159.1 1377435.6 2356798.1 1589512.6 1622245.6 1332656.6 842439.8 1869444 1936804.7 1900574.6 1493863.2 1672460.9 1866688.1 875825.2 1355661.5 1267315.4 2054475.8 1561770 1725183.2 2435529.6 1489460.8 1147721 2166859 1392447.4 2159857.9 1445173.7 2005785.8 1114612.1 1740152.4 2086122.3 1311561.4 577323.9 993546.1 1322843.5 920319.2 1662099.5 1068568.1 1111615.5 2102423.7 2156076.1 2094815.3 732324 1707085.4 1349972.1 240.2322_230.3 C01126;C03220;C09621;C09628;C09631;C09651;C09663;C09664;C09676;C09682;C09698;C09704;C09705;C16143;C16813;C16970;C17124;C18245;C19743;C19744;C19746;C19755;C19756;C19893;C19974;C20172;C20181;C20184;C20479;C20576 (2E6E)-Farnesol;2-trans6-trans-Farnesol;trans-Farnesol;(2Z6E)-Farnesol;2-cis6-trans-Farnesol;(-)-alpha-Bisabolol;Levomenol;Carotol;alpha-Cedrol;Cedrol;Cycloeudesmol;alpha-Eudesmol;beta-Eudesmol;Guaiol;Himachalol;Ledol;Nerolidol;(3S6E)-Nerolidol;Patchouli alcohol;(1E4S5E7R)-Germacra-1(10)5-dien-11-ol;Germacradienol;Valeranone;Hinesol;gamma-Eudesmol;Machilol;Selinenol;Uncineol;8-epi-Cedrol;Drimenol;()-Epicubenol;(3R6E)-Nerolidol;Patchoulol;Presilphiperfolan-8beta-ol;10-epi-gamma-Eudesmol;10alpha-Eudesm-4-en-11-ol;()-Caryolan-1-ol;Cubebol;Avermitilol;()-T-Muurolol;()-tau-Muurolol;(1R4R4aS8aR)-16-Dimethyl-4-(propan-2-yl)-12344a788a-octahydronaphthalen-1-ol;()-epi-alpha-Bisabolol;(2S)-6-Methyl-2-(1R)-4-methylcyclohex-3-en-1-ylhept-5-en-2-ol;Kunzeaol;6beta-Hydroxygermacra-1(10)4-diene;(1R2E6E10R)-37-Dimethyl-10-isopropylcyclodeca-26-dienol M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4 Multiple InChIKey=CRDAMVZIKSXKFV-YFVJMOTDSA-N;InChIKey=CRDAMVZIKSXKFV-PVMFERMNSA-N;InChIKey=RGZSQWQPBWRIAQ-CABCVRRESA-N;InChIKey=XZYQCFABZDVOPN-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA;NA;InChIKey=JIFKIUVSUFVKTE-RSKUSDAESA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 240.2322 230.3 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 240.2404_23.9 1388416.9 319817.6 353692.9 561544.1 1438317 1024553 1143538.9 1757517.8 1546532.7 3329551 1284111.4 1161935.1 1616182.9 962238.1 1048040.3 1988973.8 1410102.2 1120475.5 2526105.5 3118661.8 4786040 2447403.2 1083820.2 1395537.9 1732881.2 462550.3 361406 1272101.1 1385320.2 1594633.6 2473520.6 918301.9 954830.9 2811235.1 1282461.8 793671.8 1644049.8 1739203.9 1534856.5 1317817.7 1058919.3 2113054.6 2739616.3 1585259.7 2909822.6 970572.8 2534103.9 1890844.5 470092.4 333882.2 380937.4 409509.5 283576.2 337040.1 2011197 1671859.2 2783026.8 3410465.2 443511 1576386.9 1996046.3 2376893.8 719957.8 2094190.6 1531018.2 2942572.2 840842.1 1673137 1874642.1 3579135.6 976704.6 2592936.7 1320483.9 1531358.3 155810.2 175532.6 1021819.3 1109318.4 2535224.7 1941185.3 1074751 1355146.6 1758745.9 1761486.9 829347.7 559274.8 1080947.6 1466719.1 2050812.6 2248734.8 1066868.6 2458112.2 1071711.1 1568148.5 2350658.7 2484849.9 2100206.2 317387.7 202325.9 169380.2 6050 0 55270.4 1526948.6 3365118.7 2194978.7 1758232.8 1972846.3 3148099.4 2060105.6 1370941.6 2254187 1877989.8 1528304.6 2872715.5 1466509.3 1540003.8 651033.5 1967871.5 1597316.5 640563.1 1398509 1875293.4 230973.5 2622572 2565564.1 929285.7 1259986 974657.9 1018425.8 965982.5 2255132.4 1321752.9 3000027.8 2637592.1 2506967.4 1981869.8 605713 2045376.5 2052681.7 1146422 2492121.7 1567425.3 1400991.6 1541709.9 2134537.4 77185.3 115089.8 142371.4 199756.5 109891.4 200324.1 1654862.8 976978 1251671.5 1526583.7 1581169.9 2339366.4 2007280 1864162.4 1681662.2 1012779 399543.7 3012126 1145080.5 1745864 2194738.9 3122849.6 1335485.1 2334189.7 2601260.1 913585.3 1379135.8 186396 245869.3 943642.9 2675250.5 1651389.5 2751482.8 1204863 1632468.1 1146800.5 2612655.5 3351029.7 2759985.5 2230101.4 1471541.1 1879038.4 1187415.2 2347254.9 1408366.8 1635591.3 1533784.5 2384967.5 3399558.5 1963912.3 195160 372515.1 255042.7 166723.9 165219.6 0 2011798.5 2088700 1051528.3 2800076.8 2214500.3 1443552.3 2139833.8 1835318 703128.5 2032527.2 365995.1 2094332.6 1614856.6 1812442.1 1952055.8 2008709.7 2849148.2 2287471.3 2860744.6 2142381.2 196876.1 112604.3 1831654.9 936855.6 1108585.2 1519672.2 2429074.9 1784255.6 2993318.7 2171295.1 587179.9 2785996.3 535006.2 363877.7 1532941.5 1254608.4 1315481.5 2378626.3 778636.5 1614906 1811621.3 68008.3 218562.8 313610.9 1219828.4 240.2404_23.9 C06123;C16873 Hexadecenal;2-trans-Hexadecenal;Bombykol M_[+2];M_[+2] Multiple NA;NA 240.2404 23.9 2;2 240.6631_26.2 6368636.6 1480271 2754391.4 4916353.6 6041609.2 4958931 5013225.3 5401089.9 6035222.6 4270891.6 3525295.5 6245424.5 6298713.6 6506702.9 5207123.6 5620846.2 4844394.3 6158796.6 5663757.8 6911416.3 6369023.9 5288341 4825377 5303562.3 6421166.6 2416712.9 1803117 3034449.7 4370232 4420766.8 5652259.7 5070905.2 5306464.8 5926311.9 6041799.1 5347557 6226969.7 6275207 6501314.2 7134049.3 5922221.6 5028766.8 6167753.4 5531555.8 5323885.4 5421827.7 5800421.7 6121547.7 732608 1781341.1 2344131 3953904.3 1703975.7 477366.3 5543169.3 5521657.6 5368381.8 5964702.7 5221133.9 6676537.1 5277430.1 5304742.6 5203396.3 5901143.5 5568884.7 4106938.7 5812026.3 5804687.4 6532178.9 6564469.4 4356679.1 5772972.3 5660273.4 6069165.7 2440227.1 2584724.9 5220635.9 4939040.8 5035982.7 6663073.4 5018464.7 5399417.5 4172697.7 5728138.8 6035625.7 5097769.4 5792051.9 5722302.2 6490838.2 5865004.3 5078811.2 6238615.6 5824215.2 5877975.7 6820594.6 5597655.5 5135311.6 1668894.7 1186504.5 2664386.1 3036114.4 1298736.8 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456960.2 3128096.2 34294214.8 6609512.7 445215.7 424923.6 4581550.9 2909902.6 219615.5 3203686.8 2222457.5 8716049.7 457988.9 21348114.4 2977259.8 31198666.5 4553616.2 33608469.7 18954574 445364.4 10423673 13947647.3 10091394.2 441159.8 4967718.2 5084955.3 12746242.1 4206248.1 13681661.9 12757846.3 3155153.6 27146450.5 240.9026_25.2 - - - - - 240.9026 25.2 4 240.9672_65.8 21826246.8 14347268.5 17796641.9 18701779.3 12501397.8 12866273.7 17156877.3 14862296.7 15090667.6 13815213 17521941.1 14117320.7 14078323.4 12754285 14256839.9 12237026.7 12469025.7 11189150.3 12945369.2 13689448.8 12316805.6 12640060 12163036.5 13059701.8 13919228 16481829.5 11017937.8 13497136.8 13580284.7 11319730 15719915.7 11072336.5 13092866.7 12323127.8 14616819.5 13437892 12752903.4 11701393.8 15971657.7 15184966.8 12426811.9 10529964 12888816.8 13205546.7 14264571.6 15464615.7 12138605.6 12282744.9 12796961.7 11907687.5 12585354.9 10642839.9 14027095.5 12785426.6 12834232.4 11348241.1 12282487.2 12818238.5 11335292.5 12039651.2 11573360.8 11677970.1 12344504.4 12247996 11211301.6 12421175.9 10658845.8 11590098.8 11801437.2 13771261.9 13745527.7 15137637 18807344.6 15523423.2 17519797.1 17814704.8 14820127.4 17630823.9 16462677 15982216 14904280.6 14074833.4 18620404.1 16149484 13931412.1 13586650.1 15362396.9 12925591.3 14555275.9 13952801.9 15568142.3 12064284 14447779 14619540.3 14977875 16655842.6 17445017.4 17564152.2 17366969.8 17796683.5 19177868.5 19977979.5 19149698.4 19625944.8 17740334.2 17479312.7 15015604.5 14755296.5 12378648 12869973.1 12983905.8 13465484.4 13106922.6 11869158.2 12248460.2 12526780 13776730.1 13444752 14738536.1 12141192.6 12195423.9 16494042.5 12616308.3 12948121 13922688.5 12964861.5 10133375.2 12774816.4 14621835.7 12266191.5 12597273.2 13629743.4 12165132.1 13368014.4 12493036.6 13684857 13184392.6 7983809.3 12956688.1 13142893 13589490.9 11887239.1 13602062.5 13753126.4 13172176.8 14137765.5 12776016.1 12408966.4 12005313.9 11101037 11445758.6 9098056.9 12570992.8 16691940.2 9626004.3 13446535.5 11390930.6 13949947.7 12081400.4 13126825.8 12610927.5 12106217.4 12335984.8 15459159 12797178.3 15292649.2 13143564.1 13434202.6 16184657.1 13047671.4 12552795.2 14283177.9 19803981.3 13125982.8 11916322.9 14926572.6 13948754.7 14598077.5 16185467.8 14659864.2 16011043.2 15584392.7 13491959.8 14930190.2 14206906.9 12335834.9 15893017.6 15391869.6 16046960 13072793.4 15478313.7 14502862.9 13689821.9 12291765.5 14249024.9 15195850.2 14162042.2 7761289.7 11080578.6 11484501.8 10633570 10416442.4 12612883.2 10967372.2 13033150.5 12341032.7 11350900.8 12237064.9 14465676.3 13721582.5 13164895.7 12809728.4 12124863 12730233.4 13936392.5 13663134.8 13425071 13540591.2 11905175.4 14125567.4 15141850.5 16399926.8 16287766.5 14053590.3 18157578.7 13923150.6 17325987.9 16701483.5 14438268.4 14581310.5 14532921.8 13204131.6 14020739.9 13336215.8 8490306.6 12430433.6 14005501.6 15799109.3 19598989.5 13975422 14685545.4 17796211.9 16608836.7 19545601.2 15768748.1 14641812 15688850.4 240.9672_65.8 - - - - - 240.9672 65.8 4 241.0085_59.3 2242724.1 11631792.9 17024230.5 17239950.9 3647473.4 4800281.9 6349114 6679987.8 5388600.6 4407461.1 6895469.3 6270938 3907715.9 5322608.2 6100887.3 4707220.5 5319119.3 4954720.7 4482852.8 4937016.2 4680776.4 6065187.8 5760808.2 5624904.1 4899299.8 20909846.7 21279766.6 13001592.2 6123670.6 6181130.9 5255807.6 5522362.1 5093201.2 5563123.9 5510012.7 5910940.6 4552388.4 5795691.4 7326670.8 3925844.7 2211530.4 4681356.6 4386417.8 3662980.1 4750802.7 5691653.1 3472249.4 3138809.1 19132333.4 18692145.1 9658406.3 13433943.2 22286121.2 21862063.4 4833838.9 3952835.3 5288580.8 5632012.4 4655857.5 5273618 4633321.6 5198211.7 6576419.3 5114211.9 5815794.4 4892865.5 4180170 5812650.5 4089326.9 4298601.3 4023248.2 5647743.7 4208869.7 4117454.1 19101920.1 20153834.7 4728948.6 5662391.7 4696886 5847105.9 4763967.3 5531168.1 4783115.5 5467980.8 5027735.3 5386727.7 4112889.4 5934874 5013142.2 7106692.7 5479024.7 4005853.5 8129300.8 4637272.7 4052366.1 5812772.8 5163253.8 16000548.5 16294750.5 11402157.8 12496404.5 19229288.1 18067316.3 7206723.7 4560723.8 5716459.6 4563461.7 4707743.8 5584871.9 4848048.3 5458162.9 6122306.8 5845758.8 6155128.8 4643506 4838462.8 4437677.5 5799325.9 6660027.5 4508391.1 4879133.3 5213980.6 4492627.6 17519998.1 4561845.4 3924373.3 5187712.3 6085517.2 5574360 5726430.5 6509163 4701910.8 5400929.6 5048991.2 4926335.1 6357687.7 6259306.6 0 5389673.5 3913793.6 5183676.5 3895238.2 5864919.2 4920708 5561943.6 6034925.9 22983557.8 22991029.3 15257015.6 12167008 21462720.5 9292832.9 6525343.8 6637050 4544489.7 5512558.3 3856023.3 6178287.2 5541693.1 3729096.4 4240571.7 3809148.2 5490769.5 4001865 5482295.1 5552150.9 4195694.7 4317420.7 8302725.1 4788000.6 5679956.9 4505847.6 6333824.5 24584115.6 13664425.1 4858962.4 4707618.6 6589691.3 5338055.9 5607833 5068594.8 5192462.9 5349510.1 3897455.4 7127165.2 4902176.2 8396751.9 5983149.1 6992664.8 3999634.7 4867052.2 6950176.2 4351817.3 5277410.9 5682832.6 7096048.5 24026941.3 16085458.7 12292817.9 13399938.9 19558013.9 17789377.3 4503074.8 4885218.7 6663256.5 5752221.9 5409102.1 5625007.4 7561147.5 3372777 5437615.4 5668216.7 7315480.8 5715660.7 4807673.1 5600674.9 5639065.1 4726822.8 3718817.6 5434026.9 4388986.5 6145814.1 19603290.1 20121042.4 4241129.6 5520244.8 5265807.6 7489294.6 5617733.6 4453743.7 3304653.6 8506323.9 4740348 4755216.6 0 3613495.3 5054943.4 7320650.3 3982383.5 3598892.1 5682593.6 3688587.8 4791152.5 17654618 17372809.8 10441682.8 3689239.9 241.0085_59.3 C04045;C07643;C07645;C16553;C16556;C18905;C19294;C19510 3-(34-Dihydroxyphenyl)pyruvate;34-Dihydroxyphenylpyruvate;4-Hydroxycyclophosphamide;Aldophosphamide;4-Hydroxyifosfamide;Aldoifosfamide;Methylselenocysteine Se-oxide;Methylselenocysteine selenooxide;Ponceau MX;Acid Red 26;Ponceau SX;CI 14700 M+2Na-H;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+ACN+H;M+2H;M+2H Multiple NA;InChIKey=RANONBLIHMVXAJ-UHFFFAOYSA-N;InChIKey=QMGUSPDJTPDFSF-UHFFFAOYNA-N;InChIKey=JHUJMHKRHQPBRG-UHFFFAOYSA-N;InChIKey=IPTJZZUYNOWWHM-UHFFFAOYSA-N;NA;NA;NA 241.0085 59.3 4;4;4;4;4;4;4;4 241.0152_84 0 0 0 2558246.1 2976417.6 0 0 2357605.5 0 0 701623.6 1661155.9 0 0 0 0 0 3895429.4 3758629.7 0 0 0 336304.6 818828.7 0 0 5109761.2 4116423.9 0 0 0 0 0 0 913069.6 1760384.1 1575023.9 0 615596.6 0 0 1536307.9 0 0 0 1046661.8 0 1451697 1829559.3 561808.8 4162753.7 4636770.9 1147967.4 0 0 0 1415155.4 0 4319061.3 1714602.1 2806305.9 1245999.4 0 950491.4 4122196.7 0 0 592457.8 0 0 3603503.7 0 0 0 1905575.3 0 2494997.3 2825302.3 0 0 1760820 1256850.3 3520443.5 683908.6 608858.2 0 0 2536199.8 1671681.6 397727 778157.3 0 0 465000 0 716688.6 0 0 0 4358609.2 0 1524229.4 1882803.8 2132068.1 0 772350.4 0 2683764 828811.4 5431751.1 5261314.5 2148795.9 3186174.4 1140667.6 1141481.3 0 2934800.3 2291905.1 2903157.7 0 2774148.9 908513.2 0 693772.4 0 0 1150547.2 739505.5 1001533.5 1057849.8 513491.2 1197248.1 0 0 5444620.9 2772878.1 886802.6 0 996094 778689.5 924382.6 0 3630988.2 0 0 1330282.6 1879433.7 1056325.9 0 0 2629972.8 0 5668007.3 0 0 0 0 775784 0 0 1999570.8 0 2033834.4 0 0 0 0 0 0 656405 0 1791023 2589888.6 444075.9 0 2456226.2 0 0 2739159.8 2306691.5 4001865 0 0 0 475461 0 2311595.9 0 3588087.9 0 0 0 0 0 4793658.7 1907428.2 691745.7 0 0 0 0 0 0 930763.4 836348.4 0 4226235.3 520602.5 0 0 0 0 0 0 0 2132328.7 4886207 3233148 0 690742.1 0 0 0 0 0 0 1756102.6 1000591.4 784616.9 2272417 3061344.4 0 0 0 0 1478140 0 1010057.8 0 0 0 0 0 0 2550271 0 0 241.0152_84 C16196 12-Dihydroxynaphthalene-6-sulfonate M+H Unique NA 241.0152 84 3 241.0294_70 0 0 1361524.4 986170.3 2998855.8 0 0 0 0 441399.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2350486.2 1468436.1 2870406.4 0 19607710.1 0 0 0 0 0 89321.9 0 644863.5 772259.3 0 0 0 0 0 0 2008540.3 0 0 1456294.7 1287289.3 1866384.1 1483272.9 177182 17828300.9 0 0 1493578.9 0 0 0 0 236191.1 0 868782.9 0 0 0 1914303.1 0 10355145 154047.4 2452446.8 0 0 636595.2 0 2872561.9 2973486.1 1324763.3 1401236 1431736.2 2332816.7 7239569 0 0 969846.4 0 0 0 3226307.9 0 35582.8 3230595 0 28723.3 4549961.1 0 624417.8 0 1099866.5 1817175.3 1294626.2 1164033.9 0 1961193.3 1893930.6 1724649 1845908.7 2853327.2 2512595.1 2799813.9 1940504.8 2820418.1 2409270.1 1898584 2282153.9 2052517.7 1645313.7 1829997.4 1872321.1 41474633.3 1486409.6 0 1574274.1 1510148.3 0 2008988.2 1616785.2 1699654.1 0 2098895.1 1639905.5 1846237.7 1951965.4 2088315.5 1865955.6 1566103.1 0 1771423.4 0 1874576.2 1588112.7 0 0 0 2537086 1826026.2 1876506.7 8882709.9 90480.4 0 0 1058421.4 3960955.8 1753912.4 1096171 808973 0 1226236.5 4120408.1 6498307.7 667577.6 6331641.1 0 3599991.9 5794016.8 0 5861705.8 7206668.6 2415436.2 2167803.9 0 1765908.2 782542 0 56526.1 10781863.6 0 2039178.8 0 3088562.3 0 304885.7 1644286.5 0 0 11746243.3 0 0 3606388.7 0 286805.5 0 0 3174856 211970.7 1010438.3 407546.5 1129667.3 0 0 0 0 0 0 0 4006624.5 6753005.4 0 3509500.8 4859613.7 5639630.8 3600010.9 3483611.5 2708486.3 4743767 3874869.2 4677182 2417828.6 680816 0 2969436.2 15660171.3 0 3001790.6 0 1684214.2 3575355.8 1911850.1 0 3344232.9 4059918.6 1421321.9 245835.1 0 1547209.3 3061854.3 2043592.5 754893.6 1515377.9 1173819.1 0 0 0 0 0 6545467.5 241.0294_70 NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA L-Galactonate;L-Galactonic acid;2-Carboxy-D-arabinitol;D-Altronate;D-Galactonate;D-Galactonic acid;D-Gluconic acid;D-Gluconate;D-gluco-Hexonic acid;17-Dimethyluric acid;Sulfamethoxazole sodium;L-Idonate;L-Gulonate;L-Gulonic acid;Gulonate;Gulonic acid;cis-12-Dihydroxy-12-dihydrodibenzothiophene;D-Mannonate;37-Dimethyluric acid M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+H-2H2O;M+2Na-H;M+2Na-H;M+Na;M+2Na-H;M+2Na-H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 241.0294 70 4;4;4;4;4;4;4;4;4;4;4;4 241.0307_200.6 48850902 27679933.3 31874324.7 32394462.2 214384663.2 156263031.7 144812479.6 123966379 199499261.4 182301627.5 16376631 195772547.9 159458391 165925056.5 183056727.6 144707640.9 218493537.4 171262424.6 20103460.2 238304641 161966798.7 216035446.3 174860894.7 19218552 240799668.6 30334487.5 34953650.1 58250669.1 320038299.5 19337367.4 226277074.9 160011797.1 13792791 126147556.6 185406035.8 16133194.1 14540942.9 188606034.5 137109246.5 149097074.9 90436269.6 179432653.3 147795429.2 196253307.2 191611770 211756899.4 143096403.4 142945264.1 24994732.3 26562876.3 39290694.8 47187557.8 47470593.5 46825933.9 147334512.1 196195549.5 143638363.8 143451220.9 181426150.1 201290873.1 193479356.8 4290988.5 319868798.7 143927639.5 214926145.4 179633356.9 197793794.4 158855015.8 238744756.3 277753494.6 488034.3 135364724.9 177073254.7 179038157.4 42641828.3 43801651.4 145743752.7 248187226.9 182026086.9 163008332.7 13662305.6 314085235.6 279906891.1 82448100.6 135323659.2 164848318 150734648.6 166543765.1 167612249.7 115606256.7 162270996.1 389407.8 117780976.9 135036911.9 76071214.4 103653153 116540213.5 18602964.7 19365408.9 33531116.4 57666277 43600467.3 41130158.2 315026893.7 323725284.5 275127460.4 210657910.7 240113942.6 116721580.9 189754134.8 173277711 130217166.2 158040124.1 153820117 13580664.4 120971125.9 9193351.2 8122326.9 179664285.5 135073691 97272811.6 9093112.9 103479841.9 26596343.6 189426319.5 104274102.6 146330305.8 118730182.2 10041853.5 199235656.7 119014641.6 9086424.5 196229525.3 85477638.1 103651413.3 4581882.7 145873952.1 260687396 116955087.2 139005285.9 157174698.8 165831667.4 171759492.8 163154791.9 148083442.4 105371673.5 71189921.2 79724159.5 120512333.3 37845188.3 55894227.1 17758875.4 96766427.1 17820303.8 103226588.9 112863738.5 60654148.7 100917729.5 67603021.1 186951021.1 157517621.4 110651143.5 18832807.3 74539546.8 16228750.7 201411731.3 114471133 139102103 18006649.9 135854160.4 152294234.7 168625192.1 174000836.1 68430152.8 24506691.7 21730427.6 22203701.2 312781242 175755319.1 252072299.8 22383086.3 173634813.8 135458043.8 213402998.5 210802381 192308466.5 200813012.8 163442257.7 276374695.1 207854571.9 144784475.7 244753385.1 86219103.8 228679383.6 210765133.6 214198293.7 53982182.6 40128896.8 58464455.7 21067765.8 19822144.1 19046707.4 209489823.3 153011327.8 236401451.2 211278327.3 232107210.7 142257489.5 219517103.5 2591734 175302433.2 168845456.8 116215488.5 251143644.2 219321283 294037703.9 114298465.4 175737627.3 132546381 186657735.7 235330741.9 228976203.4 28280028.6 27672337.5 204898443.9 99816203.3 2455232.2 166436623.5 138312587.2 144277772.9 160751727.2 155114232.8 112526769.6 122370896.8 242634666.1 152683719.2 103109957.4 163861718.3 5271005.2 87251686.6 154707480.2 131189348.1 139969494.7 10499187 9081441.3 11283270.6 24420969.3 241.0307_200.6 C00491;C01420;C18745 L-Cystine;L-Dicysteine;L-alpha-Diamino-beta-dithiolactic acid;Cystine;Dicysteine;alpha-Diamino-beta-dithiolactic acid;Methacrifos M+H;M+H;M+H Multiple InChIKey=LEVWYRKDKASIDU-IMJSIDKUSA-N;NA;NA 241.0307 200.6 2;2;2 241.0489_191.7 0 0 0 1069183.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298865.2 928582.4 0 0 0 629129 0 488946 497618.1 332992.4 0 281003.5 0 0 0 0 0 298530.2 0 0 0 0 0 0 0 0 0 451487.5 0 0 684793.7 548866.6 317586.2 476335.1 0 0 0 186115.3 0 0 0 0 283960.7 440379.1 0 437001.7 0 0 0 0 0 0 420317.2 277851.6 0 445483.9 0 0 367213.4 0 0 0 796855.2 527240.6 972421.6 245678.7 0 0 0 0 367599.8 0 0 420553.5 0 169742.1 0 0 0 0 0 0 0 623182 0 0 512605.9 307274.5 0 480533.1 0 493432.1 0 320398.8 518443.8 0 456980.7 0 236909.2 202216.3 0 0 426942.4 337189.3 0 874790.9 504227.5 0 0 0 0 0 0 523285.1 0 182216.6 0 393812.4 0 0 238670.6 220009.1 357985.6 398872.1 300026.5 0 0 335871 1077279.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 526664 0 0 0 0 0 0 0 0 0 0 0 842000.2 0 0 0 0 0 0 426530.5 0 0 0 0 0 0 0 0 0 0 0 0 0 251789.3 0 0 0 0 0 0 0 0 0 284618.8 0 0 410988.3 0 229193.8 349113.6 0 0 0 0 318086.8 0 0 0 652254.2 0 0 0 0 0 0 386816.7 0 0 460517 483908.2 0 0 0 0 0 0 320606.5 257982 0 0 0 0 0 1077840.9 0 0 241.0489_191.7 C01474;C10312;C14267 Alizarin;Dihydroxyanthraquinone;12-Dihydroxyanthraquinone;Dihydroxy-910-anthracenedione;Danthron;Chrysazin;18-Dihydroxyanthraquinone;Anthrafravic acid;Anthraflavin;26-Dihydroxyanthraquinone M+H;M+H;M+H Multiple NA;InChIKey=QBPFLULOKWLNNW-UHFFFAOYSA-N;NA 241.0489 191.7 3;3;3 241.0795_70.8 232065.6 0 659886.3 0 654381.6 789311.1 0 893876 0 0 2630206.8 0 879223.2 519818.7 0 397129.1 883149.3 735413.1 3251169 1040070.7 471821.7 1114400.5 599298.6 4586420.9 881067.2 0 0 485710.8 2017185.6 5940205.6 980947.1 1091424.1 1995313.2 203929 813056.3 3432132.6 4432821.6 516220.6 532655 454931.1 367964.8 0 0 655805.5 266002.1 1149442.1 799950 663304.3 2455522.2 0 0 0 766640 695350.7 720154.5 703040.8 723358.4 1852694.3 708690.9 1495268.7 1583468.5 7635685.6 1908917 752791.9 1575124.2 981130.3 1771434.9 694506.4 741982.3 1266036.6 4527770.8 481719.3 928992.8 784642 490670.2 884202.4 646255.8 2244770.8 1415774.6 822372 5840957.7 1250832.9 1328262.2 659632.9 480059 1569245.6 620876.1 414484.1 1477239.4 0 1174966.8 4471457.2 0 525196.8 701744 2041479.6 325271.6 0 0 0 0 68723.3 0 576613.8 468616.5 396250.8 0 905884.5 974142.9 941942.3 2226429.7 836719.1 1706731.7 1581539.7 6998320.5 2034936.2 2249799.9 1790376.7 502187 259383.8 847697.9 4670616.2 874095.1 4924837.6 248107.6 1068400 2433695.3 548790.4 2746144.3 370285.8 262243.9 1804409.7 861057.4 650877.2 264836.8 2296595 0 0 313021.7 436952.4 1474205.8 594328.1 1326361.5 252671.4 1629100.5 2270827 417950.2 0 0 1750087.2 0 0 485043.2 1629371.8 1034910.1 0 1332952 765794.4 240136.9 2706845.8 614416.4 876236.3 2737556.2 0 1794874.6 0 315516.3 0 1864540.4 630186.1 0 657519.7 557544.9 398663.9 0 2480587.6 7368218.4 4256462.8 1784952.4 1230357.9 1849111.9 435803.4 0 124080.5 905086 1021821.5 0 734710.5 731901.7 650768.4 669846.8 945807.2 416979.5 2007027.8 440822 418246.1 0 0 0 0 0 0 1116596.5 805679.5 662707.9 1130535.6 1480759.8 1109208.3 838132.9 6931987.1 1020301.4 1084952.4 644166.6 1946972.5 1481545.9 1372301.7 831060.5 968484.2 982974 1158255.7 1073209.2 1678162.3 0 0 877027.9 3181801.2 4771948.5 674292.2 356058.9 1295464.2 889344.8 0 228161.3 269066.1 310169.1 426130 798412.1 1365521.5 4802914.2 375076 0 604022.7 409557.4 0 0 0 0 241.0795_70.8 C14302;C18671 Dinoseb;24-Dinitro-6-(1-methylpropyl)phenol;Dinoterb M+H;M+H Multiple InChIKey=OWZPCEFYPSAJFR-UHFFFAOYNA-N;NA 241.0795 70.8 3;3 241.1547_63.5 7133533.3 10622175.4 9473657.4 9579645.1 11991349.3 22767831.7 14754987.2 10097515.1 15715052.7 25059657.9 10892731.9 10846389.1 11228829 14447021 14041174.7 11984869.7 17420357.9 18626670.4 23473479.1 11358087.2 13385204.4 22801631.7 18351670.4 8893494.8 16934193.9 10317528.6 9231409.1 54817252.9 20924277 20751411.1 13154009.7 16832888.2 15648133.9 9851076 13466381.6 12831630 10511266.1 16621845.5 15411107.5 12854089.5 12212198.2 18353190.3 17152137.5 11468340.9 16530773 15673938 8326600.8 10607684.7 10693156.3 10025197.2 9866574.7 12041108.6 8581268 9364841.9 13074394.6 14622161.2 13962671.7 15979625.2 13948451.2 11199961.2 15755702.8 9755070.3 14487492.3 11631390.3 13246560.2 9982218.5 15457483.1 13193984 15214226.5 13401562 11371803.6 30457062 12526897.9 12925179.8 10372720.8 10442752.2 11684167.3 10887774.2 15393026.8 9717922 13135617.2 9389872.5 11305807.5 9972645.7 14979007.4 11783619.9 15498912.4 13574173.2 15031746.1 42000131 12135065.9 14145317.2 48497331.8 16414060.9 12959161.9 14596577.3 18892052.9 10902705.1 11213020.7 11417881.1 10181994 8867079.4 10311183.1 19992873.1 18527167.3 12974873.1 11267182.7 23988134.6 23375485.9 19749558.2 20621236.8 11477350.8 15981929.1 15042341.5 12762824.4 27536355.2 18575537.5 10442157.4 20821848.9 16986547.2 14351866.2 12014679.7 19293954.8 11054588.2 9736041.3 9742074.2 9716630.2 10218557.4 7534921.1 21957865.6 9325015.6 23894061 13533711 14795902.6 10833219.5 21874423.2 8598394.5 0 15374777.5 10682341 14339919.8 29191152.1 17014189.5 9591391.7 15283408.1 7629673.4 9642015.8 12667199.1 9021430 16465394.5 11615597.7 7966650 42269366.8 11026533.3 13642029.1 10641043.4 10042209.9 11480256.5 33450817.1 14751174.8 23890080.3 21288696.6 13437440.7 10440359.9 20936951.1 17050660 14622211.3 10218415.9 13886233.6 9545213.7 7154958 15088270.5 16228431.4 10026770.9 8481691.6 5478666.6 8738461.3 10727842.1 16272790.4 14829074.9 20007414 16119900.6 11980866.5 6952714.1 28205875.7 13016964.7 10773008.5 13015290.9 12933371.9 12127209.7 15510873.8 9611095.5 13415582.1 21240044.9 19899585.6 15230204.3 11181838.3 11129935.8 11616559.9 11749679.9 10590760.4 12092235.8 13826893.5 18744033.5 12186650.2 13918592.8 21475608.6 12014770.3 12525564.7 10852610.5 11972070.3 14679301.4 23420298.9 11124946 14668326.3 12179731.6 12221387.3 20142129.8 14127334.8 14514014.1 13060087.5 18158142.9 10596776.2 10357113.7 13261956.5 15101201.1 14305965.7 14792260.6 14022023.9 16227775.7 23404604.4 58478186.8 12448328.3 13833305.3 5954036 13869961.4 18494372.2 11603172.9 12023854.2 15738719.6 12432398.5 15057511.5 11550436.6 11109883 12295190.2 11577416.2 11577731.7 241.1547_63.5 C07807 Pirbuterol M+H Unique InChIKey=VQDBNKDJNJQRDG-UHFFFAOYSA-N 241.1547 63.5 3 241.1643_22 7532389.1 2841890.3 0 0 1640281.6 0 3885953.1 4197515.6 4864314.8 0 3196933.1 2194491.2 3046619 2705513 0 3362651 0 0 1893936.4 2306037.6 4518780.3 0 0 2427490.9 2590921.9 0 0 0 0 2780773 5335412.6 3242703.8 1815112.9 4015563.9 2750669.7 4110317.2 4512964.3 4863592.5 4179981.6 1924021.6 1816297.6 4070231.3 4005618.5 3833378 2935237.5 3759184.7 4620972.5 2937877 0 0 1389353.6 1945730.6 0 0 2850452.7 2237475.5 2739348.8 0 0 2515668.8 2431395.5 3568688.5 3852303.5 2582917.4 3462791.1 3260412.5 3153018.9 2249117.5 0 3260860.9 3139895 4510671.6 5519620.8 2823205.7 1732342.8 0 0 2465318.9 4479434.9 3653098.8 3128202 2165520.5 2864491.5 3960422.3 4425105.5 3014817.9 4008921.9 4611931.7 3249221.9 2197263.9 4496372.4 2271607.5 0 2598240.4 2010195.8 2421747.3 2758036.1 2918889.6 1497913.3 1707117.7 1784406.7 1890190.7 0 0 2946613.5 3202098.7 3001739.5 0 4967783.1 5089896 1901709 2070455.9 4194170.5 2601822.9 0 2645722.8 0 3025026.8 2480490.5 6376558.6 3218515.9 1991025.1 0 0 0 2008112.1 2400849.7 4520081.8 2106846.9 2110504.3 2946897.6 0 3902843.9 0 2289463.5 2960647.1 2623510.5 1749845.9 2756439.5 3147173 1973340.7 0 0 2720439.8 3453173.9 2942539.3 1877583.1 0 0 0 0 0 0 3340209.9 3569647.6 4112196 2208310.4 6068206 2242555.6 2723623.3 4218674.6 2821479 2578659.3 2564327.5 5667436.2 2023695.4 2727136.7 3840850.9 4869838.7 2938637.9 2291127 2175465.8 2143729.2 0 1765595.4 3702364.8 2890789.9 2548355.1 2089233.5 3272338.7 0 3552674 3929300.9 2826498.8 0 3827808.7 1655393.1 6135871.6 0 3279136.8 3381875.1 3154891.5 0 0 0 3903783.6 1623687.8 1559064.8 1767460.3 353617.7 0 0 398328.5 0 257066.8 362746.6 0 593916.5 296907.8 82056706.1 581864 303598.1 0 359654.2 15154046.9 0 154949.9 372630.6 365205.5 0 0 0 164790.7 0 0 408258.2 0 12501263.1 275720.4 515391.8 0 0 0 574729.2 185982.4 308531.9 0 0 73982098.5 357519.7 379487.3 290319.1 237535.3 0 0 195490 1068074.1 241.1643_22 C07053;C10348;C11770;C20409 Isoetharine;Macrophylline;R-Salbutamol;(-)-Salbutamol;Levalbuterol;68-Dimethyl-67-didehydroergoline M_[+2];M_[+2];M_[+2];M_[+2] Multiple InChIKey=HUYWAWARQUIQLE-UHFFFAOYSA-N;NA;InChIKey=NDAUXUAQIAJITI-UHFFFAOYSA-N;NA 241.1643 22 2;2;2;2 241.1798_22.6 831748.6 0 0 0 92943.6 5971751.8 3312156.6 3003316.9 3957217.6 7173394.4 2712610.8 2476796.1 122071.7 0 758181.3 611973.3 0 3647692 3856772 588561.8 1804117.3 4056446.5 2916391.3 0 1851481.5 0 0 3597101.5 5513273 2069726.7 156178.5 2896936.8 1299206.7 790325 220571.1 692381.5 1368859.4 1732062 3709797.1 0 2984203.1 3458147 4352947.6 402943.8 4876277.9 6135683.6 2331137.8 3796323.3 0 0 0 60832.8 0 0 3465799.6 1865215.2 49985.7 1495806.3 1972911.2 4799656.5 445092.7 4930222.2 2278081.2 2020293.4 91358.3 4081403.5 3986846.9 2132678.2 3796090.8 342288.3 2272322.6 1014965.5 3905057.7 1037645.2 0 0 0 4164976.6 3632909.2 4458066.4 128472 3879637.5 265612.8 1694686.3 4694299 4086281.7 5095968.6 82699.9 5083678.5 2086733.1 0 18848.1 1270677.5 14962 2958440.8 1482292 6175943.1 109919.8 23681.3 0 0 0 0 2816939.4 3979744.4 2280334.3 560991.2 250126.8 3530289.1 1452217.9 2740590.7 4418859.1 3472358.2 718859.4 3898858.1 2008756.4 4492107.7 668887.5 2800992.8 6293140 1380435.4 4205555.8 3555771.5 0 1976466 0 1227242.4 1724436.2 1361602.8 2169416.2 0 5245118.8 2722997.4 5153758 666068.2 940792 412465.9 0 5825593.6 2926489.8 3952915.5 0 2383365.6 0 4540995.9 1768452.3 0 0 0 0 628729.5 0 4257046.9 1067942.4 1926785.5 1025947.9 910621 3030428.1 2662083.5 489542.2 2464503 3373991.8 1061296.5 2682645.4 325857.2 3871461.7 2060839.2 2010718.4 8223487 1804004.1 1824287.7 1877654.6 2490957.1 0 0 1368608.7 1399976.3 939553.1 547214.8 2167863.9 11074759.4 1250507.8 1754344.7 2320829.8 0 808712.2 2295878.4 2033145.7 317091.9 2777028 2760214.7 1055288.6 5129648.5 2055801.4 2821273.2 1436986.3 0 0 0 0 0 0 1790541.5 4638322.2 3146037 2661984.7 3041519.2 1427439.8 2456507.1 0 2637692.5 2891352.2 3202614.4 2403364.1 12859387.3 1520703.6 4426103.8 1058916.7 956409.2 2659228.8 2971323.6 3115780.5 660689.4 0 5117404.2 2545220.4 1147746.2 2437819.9 968526.2 1382368.8 981930.1 0 913153 1202369.8 846421.9 1481343.5 1561589.6 2285318 0 2338179.2 1140230.1 2598642.1 1404033.6 0 0 586142.4 0 241.1798_22.6 C07258 Neostigmine M+NH4 Unique InChIKey=ALWKGYPQUAPLQC-UHFFFAOYSA-N 241.1798 22.6 4 241.2162_222.6 1467407.4 1301030.3 1857822.5 1569258.7 1046389.4 781570.2 1668364 1545806.2 716385.6 965441.1 964279.9 1346670 682144.5 1669504.1 413752.3 427331.5 582655.2 785291.2 924072.4 896154.7 535683.1 969691.2 1172326.9 715186.4 784230.8 1263307.7 880798.8 1001858.1 839855.8 944502.2 1088433.9 1211635.8 1003087.6 781160.6 677949 1745602.9 1162885.7 1238347.6 1194997.6 466912.7 972660 995096.9 685864.8 999462.6 1214162.1 1161723.9 1070865.1 1393316.1 1016189.1 1078517.6 592865.9 1712746 1261876.1 1018394.9 807057.4 330366 1030844.2 562272.3 1248724.6 1031322.7 1036244.7 932759.6 539620.4 654044.4 1014245.7 1105958.6 815719.2 1191640.1 676341.1 1320410.6 1388858.9 1056868.2 1432149.9 691564.4 1864109.8 1225595.3 378993.1 997686.2 1413850.3 856609.7 595815.6 1209315.4 975561.2 918797.1 1505013.4 1215622.3 1290323.6 789809.6 1154050.6 883922.4 714966.1 561619.5 936763.4 400361.3 1390184.7 1366497.1 1035001 1397669.9 1235707.7 1125804.5 1123820.7 1881874.1 750314.1 710371.5 1385252 843021.7 1496860.3 536807.1 601914.3 1187699.4 930738 423611.7 1579802.7 577978.8 466105.1 1072347.6 886033.5 1413219.6 1347345.4 1294055.4 1074236 569171.8 795531.3 1283025.5 715083.9 1195522.5 1433055.8 878215.2 667903.3 916815.4 1102162.1 680961.4 1201519 1409928.3 560922.7 812404.1 1063110.6 1222882.5 1333391.8 785529.8 578391.1 1121477.9 594663.8 968147.9 638138.3 605279.5 1479022.6 998291.5 0 928990.7 1275339.6 826612.4 336799.4 752249.3 1331010.6 858238.3 999201.7 726627.8 1468455.9 791349.3 1550232.9 954064.8 568746.7 1190778.8 1448357.8 1208136.6 1126559.4 1409250.8 658544.6 1408612.1 1143674.2 1155849.9 860117.4 1104129 394304.4 330880.9 1548054.7 761859.3 1052552.9 1081813.1 886683.3 768503.3 588770.9 1737023.5 891216.7 1386422.1 895383.5 822069.7 1261174.2 1196066.4 947317.6 601221.7 1184368.9 954056.4 1616059.2 450176.1 1198082.4 586358 794127.5 1675796.4 1239240.3 834466.7 863393 1323829.6 1140782.2 952222.2 997105.5 928799.8 597364 857924.8 897736.3 732120.1 1248908.5 365952.1 1015257.8 698695.3 837062.8 644212.9 1001112.9 1287271.2 528264.2 1388505 741089.5 1158716.8 920724.8 955588.6 1108317.9 2296308.2 660476.1 1270248.6 746762.5 0 1679484.5 904789.3 875812.4 997903.8 769731.2 1213684.2 0 640693.4 874869.6 894157.1 1412006.3 840054.2 1062593.5 895859.2 944212.9 241.2162_222.6 C17676 Cryptomeridiol;Proximadiol M+H Unique NA 241.2162 222.6 3 241.8288_52.7 3578175 4537634.6 4355020.1 3636304.2 8023842.8 10223773.7 3851261.1 12003894.2 11845429.5 5055350.2 2629351.7 6943289.9 7606343.5 8433260.9 2266829.5 2680495 8483856.4 2161689.6 1950290.4 2433239.9 12510541.8 3479088.5 5572900.5 2070890.3 8183218.9 3465798.3 3919867.2 3240679.5 2526264.3 2927429.3 6236670.8 8859254.8 3639120.7 5861556.4 1673403.6 15183160.3 4248790.4 4970989.7 3038326.7 6065076.9 1497668.2 1050810.8 4372220.1 5012120.2 10746793.3 1742928.8 1836121 4177980.5 3169854.9 5194104.6 12519468.1 5507389.5 4658395.2 6427252.8 4432855.7 4177091.2 7349836.4 14796181.2 5659017.1 10012415.8 8346901.6 6751903.1 4164770.4 6879482.9 2486590 3854199.9 3027257.7 3189159.4 2248297.9 2722729 5287796.1 8090341.9 3653620 2782518.8 4135096.4 3777097 3238354 2541714.8 3514518.1 2984132.6 6556640.2 5488984.5 5578795.3 3876535.1 5596797.7 3876059.6 22802745.7 5626934.7 3509984.3 9096672.4 2429749.1 4199781.9 6073280.6 3144530.8 2831899.5 9972422.9 3761636.6 3754464.5 3988670.7 3708383.6 4384754.2 3739224.7 8180669.2 9211049.2 3978644.7 3236099.8 2169074.5 14329042.4 6880813 2952455.4 2804348.8 6258334.9 10293270 4284843.3 3531298.9 3773101.8 4597590.5 5035894.7 5156423 1648728.5 1340029.2 3633391.4 4330352.7 8251702.6 16644194.6 1563963.6 2892765.3 4840838 1358275.9 4555662.9 4183163.9 5077005.2 2723189.1 6775784.4 6308468.8 9669885.7 5656726.6 0 3105197.1 4307876.6 2873997.9 2040114.9 2533056.5 5989797.9 2549772.2 12520981.2 5654410 12861382.9 4582288.1 5148354.9 4570162.3 4826391 5144149.7 2832414.8 2028752.5 3241165.2 3299149.5 3455881.5 4455139.6 2352627.1 4874496.5 4968247.1 2188942.3 6206416.5 2514347.1 3746766 3518240.3 4655370 3676227.9 4025763.1 5366041.4 5441401.6 3812208.3 3601135.2 4313214.2 20419242.9 3073094.2 3148961.2 9375671.4 9496272.3 2995683.9 5468614.3 11331433.1 5459197.8 8571410.7 12056234.8 4445343.4 7045566.7 3056653.5 2756091.8 3256407 1978536.9 4271388.4 9050471.5 2594884.1 2070118.5 6418073.7 4241720.4 10303765.2 5996943.7 4516404 4277524.7 5099104.1 3190396.5 7412661 5597292.6 4933562.9 2956122.4 3053522 1846761.6 3454580.3 3007086.1 3104122.8 4561053 2169792.3 2930023 5851415.9 2501683.9 7698588.5 3868827.3 6309993.3 2632483.9 4641710.3 3965161.1 9754020.6 2445908.3 5586900.4 4222533.3 2591259.6 4263376.3 3273046 6323114.7 14264853.4 2004371.8 0 2357209 4522021.5 13794760.5 4372390.3 6651752.2 4399670.1 5309992.5 5834890.6 4160534.2 3732679.7 16364100.7 15500641 241.8288_52.7 - - - - - 241.8288 52.7 4 241.8855_54.5 2631928.5 3566694.4 2310585.7 0 0 975361.4 1511937 608073.4 0 3181435.5 1624870.4 1637971.2 1916608.4 6270560.8 0 3154373.2 1229651.9 0 0 2198951.9 1018411.4 2807002.3 1163120.5 1656746 987715.9 3875116.1 4000368.8 1981007.6 1955576.1 2098757.7 2307266.5 2889726 1290495 1682870.2 1259236.7 4499618.7 1075171.2 1789845.3 1519933.3 1775887.9 1303651.1 2316619.5 1047776.1 1086843.6 2017126.1 0 10607968.1 0 0 0 0 0 5324276.3 0 0 1021489 1665207.8 1685185.2 1002114.4 0 1367560.2 2089212.5 0 1011351.9 1874648.4 2012273.2 1424464.2 1777328.9 926490.1 880919.5 6032869.7 1257736.5 4655476.2 1996128.8 0 3472784.7 8235866 1467222.7 2193796.1 1958614.2 0 2396594.2 1818614.7 0 0 820432.3 1200988.7 1377480.4 0 0 611931.5 3351329.8 0 0 894301.5 3647152.3 0 0 0 0 0 0 0 0 1032483.2 1027141.6 2278953.7 0 3256302 4622744.4 4148497.9 0 3704185.5 7464499.8 2577073.3 2779943.6 1108940 769219.4 0 679096 1297722 1435044.7 0 0 1633143 1631865.5 1255065.7 2760052.6 4119441.7 0 0 0 0 0 873629.3 557451.1 236829 0 2971987.2 0 2699810.8 1594815.3 1016280.1 0 0 1485217.2 0 2772428 0 0 0 3412192.8 0 722540 1320962.8 1582759.4 0 1882042.3 5341618.7 2525036.3 2097769.8 0 2182506.1 2553893.9 2942584.5 1343387.1 3518750.2 2461416.2 0 1569079.6 2077932.7 1376025.3 2210162.4 0 0 6719230.7 1130956 1865654.3 0 1421288.8 900689.1 871499.1 0 1213682.9 1088726 2377382.9 1417800.4 0 0 909474 0 1512150.8 9117158 0 2657970 1007142.9 0 0 0 0 0 0 2284908.1 0 1180727.1 0 1832915.2 2881077.4 2214453.5 3051278.9 0 0 0 1903906.4 1334482.6 1958115.2 8241949 0 2144317.4 2070361.3 0 1969674.7 0 3583103.3 2086779.5 2706434.1 1768165.3 0 2306552.2 0 2940933 0 1451265.6 837232.2 0 1581596 1041932.1 0 1719189.5 0 793759.3 1804659.2 968973 0 0 0 8399569 241.8855_54.5 - - - - - 241.8855 54.5 4 241.9035_238.8 0 0 0 0 0 0 0 425906.7 0 534508.7 0 761834.6 485613.4 0 0 0 0 0 578439.3 782816.3 0 0 0 270659.6 0 0 0 635219.6 0 0 0 284182.6 0 451378.9 185362 807154.3 426370.1 0 687507.6 414527.4 1252079.2 0 0 0 0 0 752354.5 0 0 0 0 0 0 0 0 0 0 0 0 0 261401 0 0 0 0 0 0 0 0 0 0 821827.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 951821.7 213136.3 0 0 0 0 0 434927.4 889089.4 0 0 0 0 0 0 0 0 0 0 0 584861.5 0 0 0 579204.5 608892.3 617669 871907.4 0 0 643450.5 0 318717.9 628225.3 0 0 0 0 0 0 0 181481.3 0 536304.8 194031.5 0 0 0 1184462.2 1122753.9 0 0 0 0 490590.2 0 0 345878.5 0 0 0 0 0 0 565812.2 0 408406 0 369376.9 0 726425.6 484352.9 1122008.8 771966.1 0 455683 404644.7 0 0 0 1076880.6 0 0 0 211721.9 815902.2 0 0 639749.8 0 0 427623.8 1220277.4 488148.6 0 249773.8 898518.6 413507 454932.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1161637.4 0 0 0 0 0 0 0 0 486433 0 878460 0 0 732967 0 163545.8 452420.4 386037.5 826800.6 0 517587.7 0 0 0 0 0 0 570628.2 0 0 635757.2 275031.1 0 0 533854.1 740796.2 0 300416.9 215116.9 560522.9 881303 961364.6 0 0 0 190630.1 241.9035_238.8 - - - - - 241.9035 238.8 4 241.9991_48.3 105343655.4 181547170.6 132524469.5 134489367 168330248.8 126553152.9 131457276.3 118989149.7 157139898.6 107793091.7 122821268.2 123989088.1 115482153.9 123077439.7 121517312.5 110241452.2 112684485.4 170510766.1 86811259.2 118934910.4 127901119.8 117655005.6 116356431.2 102982192.9 126613863.2 133804288.5 127823465.7 104140461.7 124459929 121106468.3 133952397.4 121848112 149745781.3 94018939.1 139099316.6 100942792.7 118344838.3 93184578.6 124160547.8 119321415.9 124638831.6 136459466.9 133184599.4 110540911.3 78048741.9 104956594.5 102065988.7 89356961.5 121481915.2 117298993.7 188227556.4 179939775.6 93754762.9 90273353.2 123964986 115031864.8 123023489.8 126546181.8 120976656.6 144875668 135610353.3 156400490.9 128650178.7 100843330.5 125210121.2 169485275.7 129173424.2 135347731.4 126777129.1 154495351.7 148606435.4 131200287 128702819.9 104304813.9 116905268.8 104280663.2 109728782 141654954.7 119844691.3 118036168.1 101135897.6 92981962.8 123805949.8 88702666.1 108766557.9 129341966.4 104563449.1 82031332.4 146105970.6 129977980.4 118460642.8 95334673.9 127162049 86293522.7 121530137 107832758.6 135322170.7 128276185.3 124921580 171420978 166286703.1 130780246.8 128938038.2 141255609.4 119142932.1 108550172 125692318 120378265.6 124356275.3 129746012.5 143275321.3 107419336.5 145918624.5 125947868.2 127067358.6 96218708.4 152377368.4 119827182.2 98016035.2 114092041.2 118224932.3 141514413.1 116325416.9 136431186.2 123808276.5 106871338 115283739.2 114090815.3 102708740.6 117009630.6 119906408.1 126992898.6 133097582.5 116995021.6 116641285.3 80603948 98577632.8 26621841.2 109709449.9 106174178.1 131097153.3 112110137.1 125391414.1 107319841.7 103827228.2 112314813.5 149059121.8 137517128.9 184458313.8 179616575.7 115297263.8 77355367.8 109109415.6 96870186.6 115508264.5 108591824.9 123325778.1 128716198.7 135582437.2 101013298.6 119730119.4 124609441.4 102580390.2 143148718.7 122555150.4 147526660 126531672.7 107195622.7 141773957.9 106760818.7 116838720.7 111500483.3 135465605.4 146426232.9 110762902.8 111654441.1 116866286.3 102179099.2 117027071 138872894.5 162797643.4 120064187.6 105470307.7 124584555.8 126834383.8 123680098.5 112662345.2 109005552.5 89082671.9 119884381.6 105508927.7 124670807.5 98854488.8 128104079.2 123403508.7 109893043.4 167124840.3 158449437.4 187494707.5 170965976.9 129777674.5 125616016.9 114983674 129357864.8 121636912.7 110104805.9 136253554.5 139836089.6 130096367.8 131365234.7 108592559.5 118583197.2 143021867 125308560.5 156689424.5 116306570.8 145139683.4 86256128 101531984.4 132333159.2 135569232.7 140672400.5 132040089.5 127254428.8 123157797.8 122089592.9 112156906 133898789.2 121341844.1 110230264 93985730 129096076.1 83900973.8 124752513.9 23663780.5 109942766.9 112105474.9 111745774.5 135052987.6 142214153.6 135250097.5 129703093.2 109406370.5 127246702.1 123463602.3 164272974.7 95013713.1 241.9991_48.3 - - - - - 241.9991 48.3 4 242.0213_71.7 3323212.9 12658998.5 0 0 7227252.7 958301.7 9700863.6 14159902 4815952.1 4177580 6400810.1 5549036.5 3342318.9 2215196.2 0 5559704.7 1441725.9 1202335.3 9113006.4 4300115.8 5487843.5 0 1393579 9342240.3 0 6833001 5057596.9 0 0 0 469442 0 0 5737329 6635301.5 0 3388561.8 14145020.9 0 0 1853680.3 0 3219131.7 0 0 0 2614824.4 0 0 9814086.3 12113483.4 4593679.9 5582196.4 1789175.9 1573531.7 4757543.4 47855628.4 0 43607793.4 2536510.3 1911149.3 0 1512617.4 1356022.7 4106443.9 4501788.6 2925955.6 2254663.8 3353748.9 4287486.5 2113684 0 0 5527170.8 0 0 0 0 0 0 1063822.9 3108167.3 5218487.6 0 0 2231264.9 0 0 0 0 0 3184517.2 0 0 0 1864605.7 2824336.6 1584488 2250094.1 0 2939785.4 1751163.3 3205463.2 0 0 0 6976046.6 0 0 46046806.7 1093813.3 1106010.3 1771795.7 1360821.2 2567161.4 0 3942132.2 1345545.2 1965228.9 0 0 3552717.8 0 2141680.6 0 3210658.4 5891844.1 2022157.1 1858470.6 0 0 0 1598577.7 2035944.4 0 0 0 14874970.8 0 2578162.3 0 0 1846886.1 0 0 36445050.5 1370039.2 0 0 3530046.8 2645503.4 1987717.9 0 0 2616732.2 0 1961241 3526924.3 3285837.4 2321159.3 0 2438807.8 41366346.9 0 2855268.2 2375098 0 1949969 2432363.6 2699811.3 0 0 1132737.8 3468167.8 2217122.3 1595452.9 0 3230107.3 0 2354112.1 0 1262591 0 0 2028265.5 44946422.1 3892232.6 0 0 30863474.4 0 0 2479155.2 2412059.4 0 0 3912772.1 0 3561353.9 3219755.4 0 0 5584432.4 0 0 0 4433750.9 5485177.4 0 0 4196167 0 2530939.3 0 1781318.3 0 0 0 0 0 0 4120595 2281529.6 1689528.1 0 0 0 816114.2 0 0 0 994233.1 36319026 0 27443091.9 0 0 0 0 0 2060289.3 1083572.1 0 3420075.5 3689976.8 3918985.8 0 242.0213_71.7 C18588 Sodium fluoroacetate;Sodium monofluoroacetate 2M+ACN+H Unique NA 242.0213 71.7 4 242.0345_208.5 186165330.7 77017508.5 100904661.4 102545908.8 351700678.5 140204860.1 173690290.3 130778109.5 151696119.2 162186569.1 62215347.7 141029091.5 221530691.4 162841757.5 150280258.1 143289494.9 181993116.6 164025617.4 69349032.9 188528490.8 147483446.5 180727057.3 176967328.4 81779542.7 227048819.5 85808503.8 92853853.5 125338599.2 245532345.3 78907071.7 179085801.2 176692232.3 49138260.3 128646063.3 163231315.4 65329508.5 51520927.8 166069529.5 120791734.2 166438986.9 175522903.6 129778716.8 141183406.2 297828239.8 254751772.9 271858299 346051058.4 267930329.3 81267123.4 77811075.6 218449696.8 230882109.6 219748756.1 215700641.7 184235350.3 170790957.6 157597996.4 153719724.9 213603491.7 174441770.8 204588742.3 55900177.6 261662982.7 116194975.6 236892980.3 201970649.6 188907058.1 167624918.8 264416626.8 270716825.4 32067087 143367166.2 190671180.9 229173149.5 190143108.5 201459854.5 197764370.2 264241807.3 186023883.4 245353196.5 71367340 355406283.7 338998930.6 96193562.5 152641890.6 168010893.1 148406924.9 164658127.4 139823443.6 96801099.2 148568799.2 17618321.9 117509350.9 153548725.8 104131031.8 146005117.6 129294673.8 78010186.9 78984639.3 166428836.4 205930551 124116175.5 121898766 161004135.7 261935786.8 211095577.4 238757645.8 184957702.4 152318668.7 237192482.9 195461414.4 183586999.2 163242878.1 201582845.7 94754772.1 171776309.7 72045839 65728936.6 134641711.9 136049131.1 101906118.3 71622166.6 126660464.2 108838297.4 162343096 118849579.4 174538834.5 157681590.8 67014723.9 171012396.3 117480858.3 65231906.5 178671132 126508568.3 129068892.5 32170447.3 124294663.7 445771237.8 132456301.2 196539655.1 155687909.7 129306776.2 170351330.9 144344956.6 156386834.6 109736700 197853682.2 200345333.7 376720241.2 166946712.4 207779697.7 29384192.3 85758265.1 34071491.2 135826580.1 67949367.6 97576096.8 128713997.4 108110272.5 233876848.5 143707943.5 172409995.6 50107174.7 92667936.5 35141985.9 213717535.5 133802310.6 164499330.8 43823458.6 181142423.7 169327136.8 177882701.7 144512193.2 211693860 53031457.9 72967798.3 80420645.2 254180833.1 178073510.8 293898879.8 79495819.4 186602099.2 109139283.5 258408631.1 217919599.8 207831396.4 200712272 180941813.5 307072487.9 204246448.9 179207838.1 267861309.9 206243053.1 207434046.8 138871504.6 189085359.9 137838830.1 98263006.7 179913828.5 136267413 76407426.3 69647768.2 263583434.1 129695807 234462268.3 240584536.8 222111299.6 205858138.3 220180061.2 50047673.4 201952819.6 182947990.5 217704658.9 272211620 268570490.9 294470933.7 186134538.5 201079148.4 115555450.7 185683124.6 250499729.7 236525111.6 116866871.3 127992579.2 223859821.4 203635544.6 54041171.8 205959471.3 154872431.6 158506177.6 178712014.2 151055832.7 92960429.3 128001148.3 251348874.1 149070839 121139820.9 187437288.8 49998340.7 129099974.9 156535572 115173135.3 146715666.8 47162070.5 25896319.6 57849653.6 54885256 242.0345_208.5 C01075 N-Sulfo-D-glucosamine M+H-H2O Unique InChIKey=PRDZVHCOEWJPOB-QZABAPFNSA-N 242.0345 208.5 4 242.0789_48.6 39570084.5 11384347.2 14742942 14667710.3 77160739.2 73957901.6 79344042.4 50818140.1 140960455.2 92929109.3 94470819.8 100001443.6 96407845.7 72240348.9 75883575.1 44871815.6 68212077.5 97940127 122314676 92274030.2 86723882.4 91433358.2 66602586.8 46230522 88581748.8 15875350.3 14826993.8 19379564.1 79296974 73967708.5 84815525.2 49048555.4 50368709.8 86400155.6 58317593.7 56899262.5 51784997.7 79538873.5 59599181.3 99326060.3 64292195 94960242.8 65117621.1 65706247.2 94320496.5 49978312.5 35087947.2 35239093.1 14172012.3 14084710.4 9424961.6 17565608.1 25422035.7 23361002.9 103158781 72057560.7 63737300.2 61949286.1 52499317.9 66800597.6 91076778.3 116607322.6 47405560.6 88780739.1 96555835.3 96816094.6 27255143.4 65946111.3 57663961.8 98618589 91139230.6 76806621.1 72275494.7 78767393.1 22904509.1 22360585 114813874 69564819.6 89005565 80912443.2 70686984.8 71368218.7 48256536.4 25795789.6 121470469.7 29067942.7 130667687.5 63237434.1 74888213.6 58717412.9 21880317.8 68112979.1 13860477.9 69520919.9 38103737.4 69835827.1 63225013.6 18420077.7 18246375.8 15894245.8 15722978.9 18190189 15848228.4 91788697.3 106096095.7 99848122.9 43708565.6 76634570.9 60703394.5 68561001.8 80753786.9 93846993.3 85177633.6 70297432.8 123484966.7 87808977.6 75907690.1 81322356.2 88541861.2 79153292.9 47483773.5 78921743.2 67323981.6 17084115.3 98670032.8 108863934.2 7968478.1 46476707.6 124116155.5 60235659.4 67320376.6 60391038.2 35651053.5 89503193.2 57717475.8 66005876 32817224.7 0 72340407.9 35778529 51023339.2 108131390.4 39094030.4 36318424 56323070.7 108046495.6 20999209.2 19658279.7 17366476.6 19020450.5 34799276.5 16539861.9 110404403.7 54523609 36518648.3 60731051.6 52597742.7 45264790.7 34071103.6 47329632.3 58852326.2 68851039.5 61986454.4 54140919.5 56044899.5 61195211.3 72763364.7 29108621 58165098.1 49732610.6 54806860.7 75985879 52643594.7 26503395.1 21501900.5 84115115.1 84290616.9 51501407.9 107619509.8 48310546.6 70569733.3 79764075.5 36532721.4 96070057 73988462.8 60492990.8 150373924.8 61060252 91780647.4 61117950 65566605.9 65347239.9 106877636.2 81301662.4 177544664.2 53579122.7 24395690.5 23573032.4 22792593.1 19798372.9 21570519.9 19918192.2 124766011.1 54604638.3 62945384.8 127889873.9 41259912.4 66869579 72408145.5 64012494.2 57029849.5 62418275 46594729.1 66310149.1 55463916.7 96311584.2 91365077 132167288.1 38893053.5 69352353.7 98974356.7 43630530.1 22727086.9 21458456.3 54826506.2 64272522.7 94864166.6 48290340.2 83871563.4 62120543.6 134252742.5 28284081.1 44964464.9 78742713.3 0 92785417 37020431.6 61876858.8 69556921.9 51610242.9 65684865 69151902.7 88752058.5 18890286.7 16998596.1 15848148.7 54058099.1 242.0789_48.6 C03141;C07451;C12093;C13630;C15268 N-Benzoylanthranilate;2-Benzoylaminobenzoic acid;Moxonidine;13-Dihydroxy-N-methylacridone;7-Ethoxyresorufin;7-Ethoxyphenoxazone;trans-2-(4-Nitrophenyl)-3-phenyloxirane;trans- alphaalpha-Epoxy-4-nitrobibenzyl;trans-4-Nitrostilbene oxide M+H;M+H;M+H;M+H;M+H Multiple InChIKey=WXVLIIDDWFGYCV-UHFFFAOYSA-N;InChIKey=WPNJAUFVNXKLIM-UHFFFAOYSA-N;NA;NA;NA 242.0789 48.6 3;3;3;3;3 242.154_25.2 1478659.8 0 0 0 0 5844066.1 4556824.3 0 0 13344926.3 1774934.8 4793296.2 0 0 31554701.3 2525477.6 0 0 1357153.6 1156551 0 6267169.2 4058479.4 5157059.4 0 0 0 0 5038036.9 0 0 0 0 0 0 0 3640135.5 0 20175473.6 0 0 0 1957002 0 0 72657365.3 1240151.1 2157876.4 0 0 0 0 0 0 0 0 12915494.4 20442530.4 0 71610754.2 9389961.3 0 0 4827637.9 942908.9 0 0 0 3369718.7 0 0 0 17387062.5 0 0 0 0 10412362.5 0 1514415.4 0 18328001.9 1804354.3 0 11191519.6 0 0 2683500.5 5636791.9 0 2727257.7 0 6810564.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7725711.7 0 0 0 0 0 0 15148950.7 0 7116132.6 0 0 1969752.2 2609038.3 6901636.7 0 0 0 5670966.6 0 0 263068.7 0 0 0 0 35792685.2 0 0 0 0 3243483.8 22084740.9 1071521.5 264823.4 0 3671985.6 0 0 0 0 0 0 0 1799824.4 0 0 0 1549894.3 0 2888216.7 0 2204710.3 0 0 0 0 0 0 0 0 0 0 70376910.4 4410406.5 0 0 0 0 15167256.3 1522833 0 0 0 0 0 2029429.2 0 0 5246515.5 6815108.3 0 0 0 8147099.4 1421873.6 1373752 4611069.5 0 0 0 0 0 0 0 11254834.4 0 20769410.2 0 0 0 1179804.8 24961729.8 5845430.8 0 0 0 0 0 10966028.1 5794796.6 0 0 14474082.8 0 0 2587706.8 1093374.1 1115683.4 0 0 0 2175414.2 0 3423572.7 0 0 9448225.4 0 6579385 0 0 0 4185073.4 0 0 0 0 0 242.154_25.2 C04284;C07407;C11193;C11848;C14277;C17020;C18955 2-Heptyl-4-hydroxyquinoline-N-oxide;HQNO;Propranolol;R ()-Propanolol;R-()-Propranolol;Dexpropranolol;2-Heptyl-3-hydroxy-quinolone;2-Heptyl-3-hydroxy-4(1H)-quinolone;2-Heptyl-3-hydroxy-4-quinolone;34-Diphenyltetrahydrofuran;Navenone B;Promacyl M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+NH4;M+NH4;M+H-2H2O Multiple NA;InChIKey=AQHHHDLHHXJYJD-UHFFFAOYSA-N;NA;NA;NA;NA;NA 242.154 25.2 4;4;4;4;4;4;4 242.158_56.3 0 1492935.6 0 4423973.2 3540701 2566426.6 2188812.8 1565618.6 38568949.7 2394738.7 1397337.7 1301589.5 1649164.9 1685326 2273866.5 1426258.1 1422629.4 1486415.8 2111524.9 1572680.5 1708591.6 1826283.4 2171087.5 1487064.4 1518189.2 1994354.9 2960371.2 4429804.3 1631641.5 1789115.6 2382574.2 2110488.8 1502456.2 1396413 1421218 1406148 0 1715133.4 1408214.8 1354799.3 1440417.6 1594337.5 1944246.8 1231176.3 2266028.8 22241745.8 1376113.8 1312360.3 2770244.9 0 1383738.4 0 0 0 603580.8 23653252.1 2483211.8 1468774.2 827151 31615871.3 3795332.8 639198.1 1249466.2 638630.2 2165860.4 1305557.5 1735539.4 1637806.6 686832.4 700260.9 1758077.2 2745525.7 0 2205011.9 0 0 0 0 839780.6 0 1748773.4 0 126439.2 159848.1 1442189.5 405173.2 878108.4 1965394 1720853.5 4726098.3 1820538 864868.5 5906289.2 593751.6 544686.1 22338.4 1787727.1 2926107.1 2431641 0 0 0 1203715.8 1530820.3 1668074 762225 2257095.8 7134685.6 3654193.9 4124548.2 733438.1 1229911.7 2712677.1 6005164.3 5220005.8 5305261 1141260.9 939225 6166516.8 2578442.7 3010873.6 1767058.1 3326980.3 10595152.6 1723617.7 1859927.8 0 5110121.5 446548.7 4309963.7 501144.5 2778960.3 30179.7 3965240.1 0 6040833.7 411598.5 0 2759478.2 968919.3 3725165.2 3555944.9 2315144.8 3215528.7 5025836 24041.1 0 0 0 2952832.6 0 18068.4 6998693.3 2343634 1837484.6 2252279 221464.9 569288.6 4045322.1 895789.9 3435423.8 2745601.4 4704498.7 3163638.2 2955448.8 2860454.4 2765117.8 3264461.4 3112502.5 95222.6 0 0 1103021.9 0 0 0 0 0 2168734.2 3570632.1 10801015 3619427.1 1561171.8 0 2585482.4 5232215.1 6622681.6 1420283.8 5262346.4 567925.7 802067.9 2970528.4 6945737.5 1998862.9 3145475.4 4154408.7 2918543.2 0 0 0 0 0 815285.4 2402065.2 3494613.7 3979818 1901336.9 0 1177397.7 1921889.7 10635026.4 1409982.7 2415307.9 217991.9 2382231.1 0 4182328.5 1524942.1 1134208.9 6386029.4 1084799.5 1282965.4 1788022.2 2130988.9 1355063 911923.4 2510432.5 5805986.1 1421447.7 1529380 3528102.8 19715992.2 3377325.3 2341912.6 0 6824708.5 1739292.4 979158.9 0 302384.7 3982197.7 1085177.3 2476108.7 0 0 0 4561421.6 242.158_56.3 C17860 Atractyloside C M+2ACN+2H Unique NA 242.158 56.3 4 242.2478_219.8 2115137.6 1017078.7 575243.6 1184987.7 770096.5 713402 797111.5 772988.9 1091565.5 693436 1259820.6 1346643.4 707733.9 684113.3 803824.9 911815.8 1096508.3 836833.7 881233.4 807937.9 1103367.9 875471 865242.7 820506.9 778211.5 1173754.5 568425.2 1391395.1 954762.9 699817.7 467953 810059.3 482279 1530695.4 448935 1414723.5 947417 634335.3 786096 542175.6 1147698.1 1455061.7 1155623.4 1107851.8 1042730.8 938032.3 983332 951248.4 919947 573278.6 831146.4 1871520.4 1145486.8 1102261.2 1003329.2 1093568.3 880895.2 1079415.2 812654 1032044.9 775984.2 628191.7 1240389.3 695034.6 799995.3 1145082.5 921644.2 1126967.9 704159.2 1275109.3 1042437.6 997489.9 872215 883105.5 396788.4 1615079 840899 1036445.3 552833.5 1024045.7 983488.7 477772.5 1056555.5 761683.2 534111.2 767603.9 814063.2 1254115.5 581552.3 1088090.9 387765.5 454522.2 1108812.9 607848.3 581271.9 662075.3 1411675.9 430502.6 882603.2 1060218.4 1340404.1 920386.6 1427330.3 772067 746056.5 935099.2 501477.4 674896.8 820058.4 931065.1 1163373.3 1125998.3 782473 792009.9 1117608.5 633652.2 800073.6 354670.2 575764.4 680925.1 156790.1 633981.4 786922.3 918763.6 778225.9 359079.3 979438.9 899786.5 1112903.9 975367.5 826166.2 1314295.9 1218315.7 729814 909207.8 1143896.7 641036.6 688812.5 789794.9 701853.6 1204712.1 1311911.5 666414.8 1405222.9 1113113.2 976972.7 1556208.8 1145425 1483401.7 860970.1 1175793.3 992603.4 529998.8 1319939.8 1197166.7 1038445.6 1029209.1 683768 848556.4 824907.4 719798.1 612306.4 867922.7 849995.4 1093378 969462.2 956938.1 1190938.3 981906.5 853421 799759.8 1040427 1057289.3 647678.7 745289.4 895039.8 1643292.7 735590.5 852847 1134012.6 333817.3 876063.6 326223.7 642884 1180887.2 998083.5 1112380.6 2071956.4 743476.4 1492623.3 1013697.7 1083511.5 742255.6 399185 906895.6 717940.6 788058.5 696473.3 1309293.6 1383102.4 844839.3 1269424.3 692068.7 380533.7 1328153.4 919756.3 849042.9 1083610.1 1032439.4 1004596.5 1015762.1 751222.5 444424.3 634908 1099993 1293310.8 850700 644789.4 1027997.9 776415.9 1476947.5 1401358 1513523.6 996281.9 854185.5 596377.5 709508.2 1044081.7 810849.5 601311.3 1160201.1 798818.9 500677.6 1638560.4 808508.1 840974.2 749361.3 637832.5 698863.4 1411293 521232.8 775333.2 875994 1086198.9 994447.8 897859 230558 242.2478_219.8 C14509 1-Tridecanol;Tridecyl alcohol M+ACN+H Unique InChIKey=XFRVVPUIAFSTFO-UHFFFAOYSA-N 242.2478 219.8 4 242.2479_19.8 838516 25242148.9 297563.6 553138.4 245964 299451.5 310923.5 399736 297844.2 269411.3 563232.6 324410.4 297016 282277 279563.8 258802.7 235505.5 254880.7 321467.2 284447.3 307989 281289.5 316414.3 293513.1 250451 290396.2 583830.1 403607.5 322799.2 642882.1 229144.1 264448.9 177747.1 266689 280136.5 280786.1 217086.5 289096 224412.7 203278.1 105686.1 281675.4 179216.8 314427.3 283397.7 253323.9 220600.9 191829.2 424967.7 330471.4 32330095.5 26078829 248390.1 203823.8 151801.6 148155.1 135538.8 240118.2 278454.1 187599.6 110328.2 207108.6 195912.5 259259.8 150067.1 252938.9 176046.6 82597.3 175100.6 201275.5 213766.5 161103.5 138894.5 117427.7 108037.4 83463.9 26639 181911.7 50601 146210.6 499605 282843.9 284871.1 135822.7 136815.8 188877.4 182084.1 161681 159468 181699.6 188622.4 230417.3 153360.4 189890 150045.7 219117.8 177244.2 153557.5 147726.1 29987632.3 40228065 377225.8 245031.7 271868.3 291736.3 279714.4 319833.5 300303.7 294410.5 255767 326851.1 665150.4 317749.9 300159.2 249008.3 313499.2 2827856.8 325192.6 323772.6 289249.8 292708.7 313403.5 286296.1 326370.8 334952.6 4722153.6 686343.2 301000.3 290090.9 302247.3 1511209.4 300718.2 367502.1 274711.8 747808.6 304641.3 331552.8 408422.4 280140.6 248228.5 328084.5 298899.8 272371.4 293473.8 227219.8 314431.3 2778823.2 368258.4 14946560.7 26377462.2 391297.6 276596.5 216272.8 156428.1 274928.9 237623.7 280510.6 166980.6 215059.3 242813.5 207795.6 179642.6 209714.2 118954.4 161730 135545.3 130262.4 201337.8 163970.3 267606.1 214315.8 114369.5 418495.1 229592 197700.3 237049.4 190484.2 211046.8 286785.9 181701.6 365465.8 274365.9 305954.5 273053.9 194161.3 226095.4 200385.3 212284 183703.4 204917.3 141736.6 368625 223408 295225.7 738267.2 310212.5 195621.5 272856.7 31173279.4 29774066.5 227741.2 261665.2 233647.6 175732.7 200082.3 183755.8 156290.8 81741.6 263540.5 190382.4 229844.8 76704.3 189206.6 371133.3 231624.5 137857.9 185447.7 156199.5 183939.5 146206.3 86329.3 66938.4 229716.9 2150233.4 186380.4 182783.7 105347.9 126832.9 96076.9 187933.8 187439.9 168892.5 140221.5 87428.9 128802 138389.8 168131.9 113795.7 618092.1 114890 195504.8 202029.6 148103.7 195854 149719.3 27720008.4 219958 242.2479_19.8 C14509 1-Tridecanol;Tridecyl alcohol M+ACN+H Unique InChIKey=XFRVVPUIAFSTFO-UHFFFAOYSA-N 242.2479 19.8 4 242.2843_23.6 1034318.6 0 0 0 632210.3 124654.6 193481.2 90239.6 165132.3 0 486191.1 236356.5 99130.7 931452.9 293443.1 292879.7 279182.2 320065.7 148369.2 198175.5 401480.8 592197.6 479893.8 206767.7 573628.6 1264070.1 0 320881.3 312531.9 425370.1 456662.2 942405.1 18225.9 174805.1 597259.3 79778.1 135579.4 507432.6 157060.7 89348.2 144206.7 2405968.9 1167357.9 298340.3 32976.7 1331306.5 203770.6 492025.1 0 0 0 0 1095166.1 558328.5 230240.1 342669.3 539274.6 336779.2 244290.5 200812.7 626857.3 704708.4 221519.7 358788.6 815226.3 274606.5 279627.2 317818.6 484374.5 441054.1 212402.9 544322 305874.9 197970.7 196251.2 1103471.8 498859.4 274593.6 233514.1 267918.9 238448.8 326229.4 362392.9 330796.7 514543.3 173011.2 263541.7 199169.8 252295.7 246885.1 872442.9 231317.9 393046.7 252893 208239.5 232433.2 387419.6 4169880 349501.1 0 0 381.1 2802220.6 133735.5 787952.9 137301 389389.9 112318.1 262210.6 209292.4 460888.7 142393.5 272377.4 264823 605939.7 153384.4 285460.2 885506.1 388546 270026.9 269482.9 160885.3 263784.2 601650.4 50056.6 695144.6 699294.5 286335.7 241959.3 154490.6 1938867.5 663312.2 373166.7 233760.8 394253.2 766115.7 403547.8 0 201827.4 107948.4 498933 327517.1 271246 165766.9 312451.5 193498.2 0 0 0 0 280684.6 0 515991.1 264173.4 318206.3 343879.9 283420.5 248010.9 802374.1 257592.5 350458.1 347092.1 545205.4 303993 264778.1 747316 276015.2 397632.6 258145.6 320429.8 236684.1 509973.9 349495.7 201216.2 4231374.9 278539.7 295582.5 333792.5 306740.7 292062.8 481649.1 331480.4 227429.3 276256.3 273845 301802 307048.1 1331682.6 209991.1 322579.8 280879.6 429988.5 285959.7 343388.5 298790 278409.6 385667 601833.8 0 0 0 0 320228 609965.8 455579.5 124211.3 1956184.8 164851.1 170604.7 150879.3 252719.1 266139.5 83347.3 258268.9 493554.2 420738.8 0 835975.1 279712.9 95698 1110013.9 303876.1 0 0 137319.8 722596.5 250698.3 393662.6 174739.1 59002.1 376713.2 1662306.8 754508.9 716653 0 516599.5 279999.8 188410.1 139942.7 144937.1 482227.1 1251737.6 258939.6 0 35984.5 0 308585 242.2843_23.6 - - - - - 242.2843 23.6 4 242.8043_50.4 4210387.4 4693256.2 2345507.1 1870304.6 2787624.8 5296937.9 3716798 2921450.9 2857626.1 3419158.4 2694295.1 2857476 2882029.2 4080219.9 2427615.8 8284619.1 2961442.2 5020734.7 6770511.5 3239267.8 2781759 5106006 2615138.1 3296739.5 2785425.4 2647330.8 1926761.3 2482344.2 3423275.5 3106753.9 3343176.5 3104083.4 3428285.7 3314901.7 12038421.6 3004024.8 3490096.5 8386725.4 3460941 3407433.1 2817445.2 3083732.6 3560039.1 3148602.5 3050225.5 2502393.7 2844090 3260884.6 2341365 1931948.5 2817490.1 1890617.1 4043894.4 2066787 3026238.5 3598082.7 3501412.4 3559727.6 3348137.8 2828233.4 3418575.7 3026643.2 3591142.4 2895148.4 3460981.1 12498238.9 3452658.8 2532272.1 4013532.1 4939849.6 3137052.7 7937458.1 2573046.1 3301693.4 1360023.9 2926224.7 7266010.2 2563862.3 3166167.7 3602006.3 2585662.3 3707952 2920415.5 3331283.6 2933851.6 3775494.8 2213895.4 2492840.4 2500372.7 4600390.9 3422794.7 2816085.1 4119982.6 3548484.3 3326209.2 3511070 4707990 1380371.1 4453340.6 2600644.9 1980956.7 517014.1 1059714.2 8474765.3 2693245.7 3153574.4 3234939 4180492.2 3961818.6 3634510.3 10161636.9 3862503.9 3879144.8 3775018.2 3903460.4 1632936.2 4552412.1 3816993.3 4371706.8 3347458.5 6648309.8 4193696.2 2843638.1 3439412.5 2791861.9 4918204.4 721119.7 3333348.2 3621403.4 3611280.2 3093993.6 4072455.4 2834086 3408654.9 2976001.7 2324792 1741135 0 3308114.7 3634742.9 2754321 2217740.1 4020497.2 3256309.2 5898377.7 3931258.3 905042.4 3424649 4706961.2 953312.6 1447506.4 1844049.3 3013136.2 3702234.3 8115248.6 2565070.3 4178662.1 7827141.2 4395540.5 3367934.3 3414253.8 2209269.6 3610847.7 4785398.7 4554936.5 1651888.4 2772761.1 4029840.1 5150055 3926571.8 3224430.7 2736147.1 3266690.4 2538086.4 1298036.4 3898352.1 2528910.5 3762298 5446894.2 2721809.1 5617173.3 5642523.4 4842682.3 3667076.6 4563556 3620008.9 4867796.6 3250764.1 5068738.1 2772825.4 2932978.1 3712825.5 1768156.4 3860489.7 5431679.1 2500187.5 275406.9 357172.8 0 2659552.2 2613546.6 1342834.5 3800874.7 3830860.2 3189717.9 3604542.9 4064997.2 3620923.7 3104960.9 3923874 3684567.6 3960357.9 5369077.7 3770801.9 2506709.6 3728103.4 3042258.2 2095563.5 4479485.9 3043058.2 3699835.6 3228565.7 1443799.7 1462020.9 3855595.3 3127757.2 3827873.9 2792077 3701017.3 11549605.4 2656809.4 4476401 3563017.7 3528911.1 0 3439474 10609800 2754453.8 3865635.3 3437489.8 3678701 2998352 3741462.9 1805611.5 2368520.8 1427027.4 4036631.1 242.8043_50.4 - - - - - 242.8043 50.4 4 242.8174_26.6 0 0 0 0 2408904.2 0 996237.7 0 2969227.9 4264385.6 0 2550846.3 2164697.1 0 2714675 0 2833927.7 3244582.5 0 0 13971986.4 7961280 1518537.1 0 0 0 0 0 3819699.3 0 2539808.2 0 0 0 1777656.3 0 0 0 7075468.1 10517304 0 2665996 3562329.1 0 2886702.1 0 0 0 0 0 0 0 0 0 0 0 0 12104331.3 0 0 0 0 0 0 0 8204793.3 1875508.2 2449696.2 3096409.6 0 0 0 0 0 0 0 0 2882136.1 0 0 0 0 0 0 2541267.7 1449466 2152154.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1416237.2 0 0 2529290.6 2499228.4 0 2102052.3 2300530.9 0 2782093.1 0 0 2844344.9 0 0 9128562.9 0 2403405.5 0 0 0 0 13099437.6 0 0 0 2951040.9 1389205.9 0 9176592.2 0 7766268.3 0 2854623.6 0 0 0 0 2400742.4 3110960 0 3386090.1 2479942.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1672210.8 4385607 0 6092696.7 2831584.9 0 0 0 0 0 0 0 2117135.7 0 0 2054449.3 0 0 5227728.9 0 0 11606672 0 4571554.5 0 0 0 0 2168983.6 0 0 0 2257139 4647276.6 0 1045892.3 0 0 0 0 0 0 2988741.6 0 0 3556393.1 0 0 2659051.9 0 0 0 2975967.5 2305781.3 0 1603370.5 3945974.8 2916024.3 0 740953.4 3823208.9 0 0 0 0 0 0 0 0 2088065.5 6201635 0 0 0 0 4907723.3 0 0 0 0 0 2397720.5 10241657 0 0 0 0 242.8174_26.6 - - - - - 242.8174 26.6 4 242.8363_56.7 0 2658417.4 1321985.1 1155359.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2858985.6 3969444.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5658588.2 2001874 2588479 2385152.4 1663932.5 2325123.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1683161.5 4801437.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1202073.3 3177039.9 5236524.6 3183443.2 2633972 1572517.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2783574.9 0 0 4759565.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 876573.8 5260183.5 2017764.1 4683833.2 3616572.1 1649800.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1681763.1 2435894.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1735798.9 1933079 7488793.1 1952347.3 7550185.9 3484052.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4145862.1 2922413.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4620290.6 2185382.8 4608691.2 0 242.8363_56.7 - - - - - 242.8363 56.7 4 242.8644_47.3 1489676.3 4153139 3477360.8 2523589.5 9735740.6 2796288.3 1718230.5 3716730.8 6471977.1 5553719.8 6469799.9 588237 4927583.9 8172809.4 4557805.3 5072887.3 5630950.1 4759023.5 4378839.3 4208650.9 4235583.3 7648802.6 2223319.9 2349627.2 1946323.6 1094757.2 1119328.7 0 6390337.9 1561074.2 734999 3488206.8 7101148.5 4291609.5 3377583.8 12762944.3 1838340.5 11753341.5 1573552.6 5169434.2 4179792.4 0 1119532.7 1247403.6 5601866.7 9179390 5289977.5 7216610.3 4513631.5 5094637.2 0 11287203.2 0 0 5518123.7 3346359.6 998330.7 1448280.6 3016064.2 1520805.2 3931924.4 4064674.6 3310195.9 5548153.5 5439496.2 6118644.7 2858714.1 1888458.4 4701056.6 8315142.4 14666851.9 4694875.7 2381807.8 3089104.4 3754103.5 1850409.3 2965113.8 8235575.8 1838759.4 1358877 5708350.2 5309005 9205303.6 6921236.8 4579421.2 397431 3242450.1 6817837.9 1218488.2 4629642.2 1087646.5 1402740 3617505.6 1822716.1 2030978 3155380.6 5540856.8 2158681.5 2026681.6 2709858.3 2467604.8 0 7239602 4572218.5 3399764.1 4087453.2 2312477.8 2881025.7 5626704 2994609.1 4676776.7 2559470.3 5254389.9 3025560 3902258.3 6363860.7 3660927.3 3103021.2 5605161.3 2960117.2 7699958.7 5314025.7 2334340.6 2982976.6 21059827 2984412.9 2265822.9 3974479.4 2423083.4 2230804.8 2834148.1 3114326.1 1851884.4 5424321.1 3091467 11051764.8 3661957.7 0 3652822.3 2729716 5165172.7 2384040.8 2255770.9 2898117.6 7483051.8 3850695.4 0 3143947.2 0 0 6444075.3 6424618.8 3079226 2599340 2388428.7 4415124.8 5781763.2 3503259.9 8245723 10379406.3 3237292.7 5501157 10939390 2158977.9 113478.5 1858585.4 3325894.1 1937615.1 1645873.3 5812602.5 2253622.8 6820920.5 13392077.4 2494912.9 1429336.8 1019654 4240702.2 2770994.9 5997978.9 4120158.5 11682795.3 1970411.3 1784797.3 1236236.8 4661853.3 4591737.4 2845998.8 3078284.5 1633925 2126311.8 8198503.4 1905559.7 3708964.9 7043314.7 2020594.8 2464657 2685435.3 2777878.2 5353794.4 2668431.2 11399976.7 0 4697659.7 5352646.2 4489794.5 5754509.2 3934819.3 4241686.2 3350974.2 3723920.4 3287381.6 2117450.8 4348772.8 2700551.8 10155899 1587921.2 4990128.3 5829673.7 1014713.2 0 3737064.7 2082660 769783.6 3570499.6 6893523.1 9119126.4 885943.4 4281749.7 3142896.2 5381258.6 7124866.2 1220490 6397216.6 3148973.3 0 1437095.1 1885848.9 1929790.5 3947243.5 5364066.6 16245017.1 3346143 4498137.1 1300012.1 1265118.2 3903249.5 4687984.8 242.8644_47.3 - - - - - 242.8644 47.3 4 242.9256_58.2 21507490.9 102902672.7 72222602.7 67767214.3 20884660.8 16571256.4 17123562.5 19398325.2 21202966.4 19759199.9 18444998.5 19325267.8 17038358.1 16995474.6 19371796.8 16313150.3 18333322.4 18142627.8 18991668.2 19538399.9 21304198.8 20448182.7 16435716 17709823.1 18826271 58931671.7 63328451.6 37306477.4 18209216 17221807.5 20031058.5 18047431 22830787.6 17814884.8 23577613.8 20761922.3 19487006.1 22250819.6 22752109.1 18862011.2 15753079 18658230.2 19590451.5 18964308.9 19790183.6 19939074.3 19361132.8 20426228 53366436 67403561.5 91789228 101227728.7 80355396.6 70441149.1 17994255.1 16233301.7 17628838.6 18245855.6 15135201.3 18393282.1 19533220.2 17058817.8 20858503.7 18833049.1 17766100.4 18649996.9 19701372.9 19533455.1 18379690.7 22061228.5 18364945.1 23004772.1 19219677.8 17771060.3 67397127.7 69051648.4 18899973.7 18220048.8 18412343.3 19820451.6 19033658.1 18775905.3 21401097.1 18487684 18090304.9 20142911.9 19052596.9 16660058.3 20685113.5 22568420.9 19037960 17880672.7 31337570 18653054.2 17251218.2 21013507.2 21960555.8 47718575.9 47378236.6 87699901.9 78399946.4 51206324.4 50583418.1 21449269.9 19503864.9 18217742.7 19258563.7 23471553.1 19178890.5 20325854.7 21187535.7 20401266.2 19906822.5 21911395.7 19846436.4 17414156.7 20379511.3 20018658.8 21713141.4 17774328.3 20890927.8 21722927.1 19249724.3 58269130.7 19314473 17514113.4 23547280.4 20879956.6 18963560.6 21338270.7 21455662.2 21738102.7 23743657.7 21178041.8 21814978.1 23126967.6 19943062.5 15671470.1 20613567.5 19553369.2 21198733.4 18767176.8 21862085.9 20284095.1 23211544.2 23717591.9 68485710.7 68176378.8 130646296 96112955.2 75555778.1 55028729.4 19733761.2 18744594.3 17228011.9 17847651.3 18619384.3 17476382.3 23653983.5 20897813.8 18851055.5 21266923.4 19978072 20353254.3 20253615.2 24309208 21226969.2 18741844.2 21367101.5 15720699.2 18364314.5 18218661.8 19622836.6 65429012.3 54490140.8 18269191 18519576.1 20882685.6 22955025.3 23570498.3 21509036.3 22512698.3 17870861.3 19972253 22531366.1 21172092.2 21332490.1 22049142.8 22286154.4 20113234 20019274.9 18755445.6 21384367.8 21997984.2 22458244.1 19478107.3 73022032.6 41817995.4 106380142.3 107731104 55692683.5 58736960.7 19793063.5 17890946.2 19537415.4 19490143.4 19796319.4 21487566.2 21830857.7 20710139.5 19506230 18514943.1 28272520.5 20350629.8 20281820.7 18344376.9 21807513.8 17636782.8 20481698.1 22052145 18630945.9 21211147 61621625.5 54144686.9 19889215.8 20592585.2 20631191.1 19180802.6 17867698.7 19454746 17431295.8 35498225.8 18230846.7 18416384.9 12969300.5 21438107.5 22262201.1 21874778.1 21874628 20442726.8 17560170 20231958.1 17162057.3 56897764.1 57363590.7 105023793.8 16490294.1 242.9256_58.2 C01874;C06609;C06610;C18627 2-Iodophenol;trans-13-Dichloropropene;trans-3-Chloroallyl chloride;cis-13-Dichloropropene;13-Dichloropropene;D-D 92 M+Na;2M+Na;2M+Na;2M+Na Multiple NA;InChIKey=UOORRWUZONOOLO-OWOJBTEDSA-N;NA;NA 242.9256 58.2 4;4;4;4 242.9685_202.5 0 0 0 0 325850.3 0 0 0 0 0 0 0 613807.8 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 284681.2 319158 0 453294.6 0 0 0 1029599.6 0 1016966 0 0 0 0 0 353500.2 250722.1 0 341929.9 677028.5 0 0 270289.5 74987.4 21637.8 787820.7 509921.7 0 0 0 250477.6 0 591532.2 323833.9 966225.1 410326 289520.4 657512.2 1186150.5 1109709.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 592023.4 0 0 0 0 249277.2 0 0 0 271828.9 0 0 0 0 0 531348.3 233537.3 0 0 0 0 0 0 0 0 1138051.1 0 246083.9 0 0 0 0 552952.9 0 0 0 0 0 0 0 468116.3 0 0 0 0 0 0 0 0 899320.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2401444.5 0 0 415032.1 0 0 563076.6 0 0 0 0 0 587220.5 0 0 0 542009.6 0 0 329224.7 0 0 0 0 541751.5 0 0 0 0 0 0 0 0 0 488085.4 0 0 0 0 0 338010.8 0 0 0 379904.5 744097.2 380611.4 0 335061.3 376131.9 0 453073.6 0 0 303407.1 0 600881.6 0 0 0 463065.1 0 436309.4 0 0 0 0 0 0 0 0 0 0 0 0 0 553960.6 0 0 0 0 0 0 242.9685_202.5 - - - - - 242.9685 202.5 4 242.9727_71.8 0 0 0 0 0 0 0 0 0 971631.9 0 0 0 0 0 0 0 0 0 0 0 0 0 1214263.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259562.9 0 0 0 1174314.7 0 0 0 0 0 0 0 0 971509.2 0 0 411157.2 550415.9 781432.4 0 0 0 0 958313.1 1182484.3 408880.7 970138.3 910674.4 0 0 0 1941010.1 0 0 0 0 0 110188.1 421682.8 0 0 0 0 0 0 0 0 0 0 0 1024327.3 0 0 640093.7 671119.3 0 0 0 0 0 0 0 0 0 1130936.1 0 390398.9 0 0 0 0 460460.4 0 667028.9 0 0 0 0 0 0 0 0 0 318076 933847.4 0 0 0 0 0 0 0 0 0 0 0 145090 0 2286160.6 1151499.1 0 228785.2 0 0 0 0 0 0 0 0 0 0 503575.8 0 0 0 0 0 396916.7 0 389893.3 0 0 0 0 0 0 0 2619902.1 0 0 0 0 0 0 1248091.3 0 661482.3 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 1320575.5 0 0 0 0 0 0 0 860805.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.9727_71.8 C19123 Methazole M+H-H2O Unique NA 242.9727 71.8 4 243.0013_48.7 15056164.3 16481414.6 12343998.4 12363712.5 15628562.1 11359715 12061545.4 12748980.7 13595730.3 9553828.7 11339051.8 7107169.2 9997384.4 10564187.6 11312376.8 9839962 9775586.2 14621346.8 7642315 10272676.4 11269792.3 9272323.7 10196013 10554816.8 11395266.3 12368178.3 11662106.6 8930055.6 6370510 11031369.8 12572619.3 9990099.2 13556199.6 9081784.7 12016632.6 9128088.6 10893300.9 7800902.9 7135461.2 10152685.9 11313701 12127672.1 12512902.5 5984655.5 5988398.9 9817195.6 9377417.3 8663379.4 10575320.2 11057465.2 17205242.1 14956801.4 9869009.8 14409811.2 10720387.3 11253548.5 7109759 11491032.7 10545589.1 12329128 12517014.3 12494252.2 12133462.1 8883023.8 9532743.7 16600026.7 6891395.6 12120308.9 10732033.1 13306768.7 16609501.4 10428440.5 11242301.9 9185780.4 12850794.2 11118016.9 8785386.9 11967269.5 10204447.4 9772141 8601036.9 7464970.4 10274823.1 7588154.3 9707352.6 11237719.1 8792809 6784687.4 12117961 7761260.7 10253039.5 12082430.3 14073073.9 7234454.1 11307299.2 9834605.8 7988730.1 11851056.5 12424739.5 16981944.7 15695590.4 13693932 12790873.8 13274908.4 11568031.8 10245526.7 11163416.7 10716602.6 11137459.9 11075385.3 13879859.3 9135383.7 9823715.4 12316808.6 13781174.1 8031318.8 13983562.1 10642325.9 6368665 10278045.6 10399239.3 9695330.6 7490598.9 12239997.8 10496856.6 9177254.7 10422751.4 9953365.8 6916223.1 10314407.3 11508466.5 12758443.5 8661313.9 10612402.3 7912933.4 7361998.7 8511678.1 2418675.8 10109035.6 10100075.8 11753390.2 9930183.1 11162963.6 9351970.2 8938305.4 6883091.7 13683469.2 12148730.8 16571564.6 16023649.5 11001085.2 8442136.9 10318454.9 8927003.3 11015148 4179172.5 11392679.6 15812129.7 12849687 9508688.2 11141217.2 11653052.5 9671665.9 12877279 11225366.7 13286273.7 12071997.8 6951047.1 12943999.1 7447483.4 7732689.3 10345555.3 12373512.2 13976841.7 10495304.2 9926428.1 10736129.5 9540741.2 9864246 12002520.6 13747058.4 11388630.2 9848638.9 10766022.4 7841776.7 13147097.9 7072258.4 10140736.3 5728328.5 10681326.2 10119124.8 12241742 8398058.6 10871308 10942508.2 10287317.2 10384509 9703537 18023558 16161472.8 11936268.7 12661991.4 10048758.6 10821932.5 10491797.7 8840651.3 12892746.9 14304959.5 12368090.5 12618513.3 8585735.8 10729432.2 14021064.6 10473195.4 14102787.6 9026616.7 12912556.2 6314078.2 8137188.2 11924122 12551554.7 11669985.9 12752937 11574046.3 10761733.5 9496788.1 9413863.7 11523430.3 10907215.7 8710101.4 7075057.3 12001602.1 6835005.3 11057784.2 0 7949607.3 9066016.6 8222504.5 12356068.8 13605915.9 11672501 12151877.5 5570171.7 12067989.4 10545264.6 15753474.1 6700844.2 243.0013_48.7 C16550;C16555;C19125;C19557 Dechloroethylcyclophosphamide;3-Dechloroethylifosfamide;2-Dechloroethylifosfamide;Naphthalic anhydride;18-Naphthalic anhydride;Treosulfan M+2Na-H;M+2Na-H;M+2Na-H;M+H-2H2O Multiple InChIKey=DZKGMGPLDJOVCX-UHFFFAOYSA-N;InChIKey=ROGLJLJCDSTWBN-UHFFFAOYSA-N;NA;InChIKey=YCPOZVAOBBQLRI-UHFFFAOYSA-N 243.0013 48.7 4;4;4;4 243.0066_63.6 0 1278044.6 1755027.7 900012.7 0 0 0 791031.1 0 0 896314.3 0 0 0 0 0 2546215.9 0 0 0 0 0 1097817.9 3173433 0 4497189.7 3061017.7 1677151 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1289463.8 7161531.9 0 0 7821651.3 9677647.7 0 0 0 0 1062732.7 739668.2 0 0 0 0 0 0 0 0 853030.1 0 5332017.4 0 0 0 0 901465.8 1428229.1 0 0 1830240.8 0 0 0 0 0 0 0 693796.4 0 0 0 0 0 0 0 0 1386860.3 0 0 0 0 5298405.5 3455693.6 0 0 0 413943.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 682140.1 0 0 0 0 0 0 0 0 0 0 0 0 592507.8 0 0 0 0 0 0 9406341.9 0 0 2559204.8 2612283.8 3580029 0 2077430.7 0 0 969930.9 0 0 0 0 0 0 0 0 212691.6 0 0 0 0 0 0 0 0 1722389.9 0 3142823.3 883275.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9410365.1 3742704.9 0 0 1167370.1 0 0 0 0 0 5397279.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1231435.7 879260.4 0 0 0 2515804.2 1904341.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 893439.3 646650.6 0 0 243.0066_63.6 C15650;C15651 23-Diketo-5-methylthiopentyl-1-phosphate;5-(Methylthio)-23-dioxopentyl phosphate;2-Hydroxy-3-keto-5-methylthiopentenyl-1-phosphate;2-Hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate M+H;M+H Multiple InChIKey=HKEAOVFNWRDVAJ-UHFFFAOYSA-N;NA 243.0066 63.6 3;3 243.0161_57.3 0 4455803.4 1651468.5 1894357.4 950832.3 0 0 0 0 1463500.5 0 0 0 2068746.1 0 428014.8 2278206.9 6744868.2 0 0 0 0 774584.8 0 152500.3 952964.4 800948.1 314076 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 469289.1 0 947259.6 1015764.1 1715319.8 753202.2 2172042.7 0 0 0 0 0 0 0 0 327711.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2663825.2 2891990.5 0 0 0 0 0 0 0 366779 0 0 0 0 0 0 0 552394.1 0 0 0 2081824.4 0 0 505225.3 977847.5 5769229.9 5303089.7 0 0 0 0 494347.1 1011783.7 0 0 0 0 0 0 691966.2 0 0 0 739181.9 0 0 0 1569373.6 0 543897.7 0 505392.2 0 0 4066062.8 0 0 0 0 0 962022 2940268 0 0 0 0 612991.4 924109.1 601333.3 0 2920115.1 0 2560755.6 3345998.3 5636191.4 1394933 0 914286.9 570209.9 0 1470233.1 0 1299126.1 0 515106.6 763345.7 1168550.6 2026783.3 0 0 0 0 0 0 0 726754.9 0 3435054.1 1245913.8 0 0 0 0 0 0 0 694230 933757 6194624.7 0 0 737577.2 0 320053.7 0 0 1125001.2 505535.3 0 0 0 1656406.9 1454565.3 3468463.9 2133263 0 0 0 0 0 0 0 0 1386115.5 0 0 0 519638.6 0 0 0 0 0 708301.2 0 0 1213151.7 1414983.8 0 0 0 0 2533846.3 0 0 630254.7 0 3030422.1 0 844892.2 644400.8 0 97614.9 2887999.5 0 869912.4 0 1082732.5 1236033.2 1559832.1 0 243.0161_57.3 C00458;C01067;C02827;C06586;C14191 dCTP;Deoxycytidine 5-triphosphate;Deoxycytidine triphosphate;2-Deoxycytidine 5-triphosphate;D-Galactose 6-sulfate;D-Glucose 6-sulfate;23-Dihydroxy-4-chlorobiphenyl;2-Chloro-44-biphenyldiol;2-Chloro-(11-biphenyl)-44-diol M+H+NH4;M+H-H2O;M+H-H2O;M+Na;M+Na Multiple InChIKey=RGWHQCVHVJXOKC-SHYZEUOFSA-N;NA;NA;NA;NA 243.0161 57.3 4;4;4;4;4 243.0263_201.8 0 0 0 0 17415493.4 9955642.8 16733740.4 6387062.9 15018949.8 13076210.4 0 15420121.8 10802770.2 11459187.5 13477780.8 8993362.6 17743402.8 11947054.3 0 19964238.7 11154287 17398023.5 12868030.3 0 20198395.6 0 0 1267206.7 30055599.8 0 18624088.2 11086817 0 6984971.7 13729657 0 0 14442557.3 8621767.8 9476852.3 7970142.3 13694912.7 9704524.2 15694947.7 15044167.5 18093531.3 16756611.7 9148835 0 0 0 0 0 0 13600664.9 17830409.7 13254330.4 9342287.2 16620014.2 18110717.7 17360663.9 0 28039264.8 13227017.4 19351244 11597141.3 6793481.7 14392390.6 21344009.9 25069853.9 0 12407089 15969824.1 16104439.1 1827538.1 4849095.7 13492298.1 21424818.8 11393647.2 22040629.6 1698032.4 19903726.1 24510127.3 6033181.9 12667230.4 5943916.4 13812550.7 15389212.1 15475076.1 11259784.9 14909433.6 0 7780323.4 8640127 7800765.3 13321189.5 10985285.6 2068324 2355900.6 0 2549113.4 3071132.8 2491812.8 25772813 28209481.1 23643160.3 18519324.7 21359258.3 9716907.1 13721566.1 14486023.4 6871592.4 13067547.8 8096251.5 0 15989749.3 0 0 15589893.9 11083824.1 7694750.3 0 13206821.4 1261473.5 15879351.3 8538975.1 20044812.8 15492786.2 0 17203365.2 9617885.2 0 16571284.9 6810725.9 8514057.5 0 12497255.9 0 14859817.2 7738118.9 12956111.5 14436294.3 14724144.7 13780034.9 12746768.5 8723176.7 5865641.9 5750493.3 9909492.6 0 0 0 8231757.5 0 8796424.8 9606730.2 5078338.6 8537866.2 5195548.6 16344260.6 13330170 8876871.2 0 3305735.6 0 18291416.6 9948757.7 11874702.6 0 9897601.2 6133159.2 14514860.2 15079808.4 6451470.9 0 0 0 28535224.4 15828459.7 22672573.1 0 5013949.1 11191687.8 15158791.9 9045052.2 7673789.8 17982067.8 13467708.6 20212756 18186448.9 12394132 21055729.6 7531057.4 19561649.5 18807289.4 19163991.9 3708352.2 2936381.8 3425638.2 0 448440.9 0 20073924.8 13951873 14742609.8 19871460.1 14506946.6 8237321.2 21026427.6 0 16133259.8 15606817.6 16358877.8 24259086.9 20503467.2 28617334.5 14330246.2 16459951.3 11358639.8 16414458.7 13681552 13551003.9 1107176.5 0 12938864.2 13640607 0 15492099.4 12067175.4 12718914.8 15003787.8 8532678 9121451.3 5916163 0 13602529.7 8340168.5 10233738.7 0 6517554.6 13742806.2 11061831.9 12828178.5 0 0 0 669238.1 243.0263_201.8 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 243.0263 201.8 3;3 243.0531_46 81552792.5 53492388.6 55058713.8 50679818 118354367.4 96159836.7 90431671.8 113760543.3 111187842.3 87777613.9 88926631.9 84133545.7 93888944.6 139375320.8 94740668.2 85854191.9 109713391.4 160831214.5 130068448.1 103178332.5 76491468.4 113107114.6 86569663 93875297.3 97533322.5 55092542 55576733 74955227.6 141102894.3 94471009 116602548.8 129734462.4 77243853.9 72989777.2 249541804.5 79695154.7 109671877.8 103824271.2 130760148.2 117645401.8 78807100.5 92515796 104848169 88949316.6 105280936.4 135886448.8 114324322.9 120760203.1 51695706.9 53518160.1 57161090.4 48050582.6 87712111.6 92838244.1 106715192.7 95430143.1 85325669.3 96325006.2 92229927 115547391.9 147092071.4 213177206.2 77235476.8 121479921.8 176149289.6 128272891.9 110997892 81033332.6 105685592.3 110209135 176321209.3 102951465.7 64439579.9 104667322.5 65984717.3 81364354.4 87854339.2 90376225.9 82218668.7 115843090.8 77078715.2 116207586.8 155009367.2 69765060.6 116493375 107319080.2 106100558.7 89117812.6 108491956.1 71139855.5 132321380.4 64660587.8 88118028.4 83194578.2 78514896.2 84287805.1 80394717.6 44634141 46472665.1 55264987.9 50614937.2 54602932.1 52619531.5 98116442.3 69917319 79225484.7 157810809.5 92591935.6 77804795 133751900.6 117084190.3 104452117.3 127073159.8 109323805.6 91918342.1 104334069.9 101845218.2 116051396.5 109011802.8 89370228.1 115012587.5 139375275.4 123164861.8 46372160.9 99690960.4 83325139.4 259940757.6 105407949.4 88408822.4 108290010.2 93956696.9 99921564.1 138456068.9 146035036.8 92231467.2 92209171.4 131443087.4 0 88171009 80129526.1 117292276.8 99222129.5 105816559.4 95879955.6 143092369.2 115277333.2 72385579.9 76995289.7 64442017.1 47998786.4 114296315.4 21227665.5 95614116.5 84714056.8 78698481.6 120528171.3 86884373.7 99045542.7 83430366.2 142109835.4 112450678.6 132829094.1 73776281.8 83118604 144231943.6 177720606.5 77161122.3 90660841.3 89790601 86650640.2 95124050.2 97010887.7 89416293.6 71432278.1 23231392.8 111307838.6 96427821.6 148429028.7 98893026.7 126289455.6 89238804.5 101108074.8 88651292.5 97540580.4 161945760.3 136642955.2 144333396.7 93903499.1 95111044.7 142196114.8 106241641.3 94028230.3 134035273.9 176525338.1 121647004.2 108374493.8 70335692.6 63676846.4 42112652.1 61700287.4 55824232 51777245.4 129309884.2 89376250.3 115398533.2 152545505.3 86616057.9 141560299.1 108442011.9 61003873 77133582.7 66888875 93369848.2 165890600.7 115161839.4 96877173.6 114409796.7 109484594.9 53992968.3 101522249 91966870.8 103078574.3 56339479.8 62428744.2 94252766.4 140431981.6 123561134.6 115463324.8 92233984.8 117062257.1 114052605.1 88292165.4 77807759.3 91406738.1 0 92735584.6 78906300.8 152473753.3 70901007.3 125856335.2 121295522.6 186158004.9 109930405.2 45869670 42958280.3 48330261.7 87713185.6 243.0531_46 C06328;C07102;C09098 6-Chlorobenzene-124-triol;6-Chlorohydroxyquinol;5-Chloro-124-trihydroxybenzene;Canthin-6-one;6H-Indolo(321-de)(15)naphthyridin-6-one M+2ACN+H;M+2ACN+H;M+Na Multiple NA;NA;NA 243.0531 46 4;4;4 243.0831_39.7 20711599.2 2013115 1472109.1 1632964.4 11483880.1 7075472.9 7438293.5 5296747.9 13893236.6 11027060.5 9282751.1 14735447.3 9680661.2 6852285.8 7140039 3813090.9 6680448.2 9105152.7 13193824.2 9104030.6 8778417.1 10500158.8 5995608.2 4377834.4 8563979.6 2037917.2 364005.3 1470000.6 7797234.9 7839239.6 9179178.7 3380974.1 4675591.1 8699346.7 8557013.2 6394493 3757099 11924041.5 6493162.7 9673488.3 12262984.1 9404739.5 6533772.5 7033766.6 9594093.8 5606072.6 3163653.1 4228297.7 0 1457068.2 0 0 0 0 11089170.8 5750967.9 5105140.6 9766840.3 4651878.6 6868735.5 7844774.7 10044272.4 4075042.2 7830001 7903040.1 11145327.4 1399284.3 5996340.3 5231675.9 8394290.5 7167331.2 10430130.3 6329319.9 6491670.1 0 1700782.2 9868962.2 6971373.7 8067504.3 7047346.5 8616495.3 11229784.8 4221116.5 5837202.9 11290196.7 2298910.9 25673894.6 4921509.9 6399063.8 4934155 1808614.8 14582258.2 0 6337298.6 8074325.7 5956916.6 9381129.2 2131412.5 0 1678607 607436.6 1423313 1643200.4 17911580.8 13658867.2 9924404.6 4137789.1 6946310.9 6172369.6 7274564.7 7529159.2 8591873.7 13820875.9 7090624.1 11579750.5 7987546.2 17039562.9 7685018.2 7537621.2 7433586.5 4156083.3 7742238.3 10625956.4 2182249.5 9673273.7 9464944.9 0 4424313.2 11516977.3 10564551.2 6210539.1 5979439.4 9139055.8 7915063.4 9871675.7 6343570.7 3694397 463131.2 7219287.8 3821334.8 4523114.1 9519491.1 3598474.9 3417407.1 5342911.8 18211808 2264353.4 2778749.5 6020935.1 20935189.6 4632222.5 0 9799259.4 5695965 3845391.4 6149776 6049180.5 4131139 3961914.9 5970158.6 5719703.1 6059671.8 5170510.4 5484502.3 6389274.7 6013200.9 6680314.2 3311689.2 10526613.5 4437420.5 4793721.6 7118743.4 4849709.1 2024209.3 3352624.7 13902292.9 7528455.9 4659762.4 9461468.6 4336692.7 10583946.6 6245561.6 4178615 10427197 6037810.5 5531120.8 13989524.1 5685817.7 22470703.1 5247657.6 9646574.1 5718866.6 9004629.8 6305121.8 14989568.3 5146170.8 0 1965868.6 0 0 2995401 0 13370233.1 4853766.7 6390131 13749260.8 3492670 15214153.2 7177770.5 9104274.9 5709351.3 12737271 9054449 6448846.1 5198772.6 16061848.9 9503594.4 14472916 2892362.1 6555138 10154360.1 3704232.1 1310852.6 2898469.3 5330431.1 6050393.1 9055981.8 3972613 9448020.2 5069522.6 14153090.1 4541809.8 9385395.8 8756623.1 0 8935770.5 4963578.1 6777884.4 6865610.4 3886270.6 5985928.5 7084089.8 8089246.4 994897.2 1046314.4 2209275.2 4937579.3 243.0831_39.7 C04719;C07585;C10349;C18886;C20506 1-Hydroxy-2-(beta-D-glucosyloxy)-910-anthraquinone;N-Acetylisoniazid;(N)1-Acetylisoniazid;Frangulin B;Propaquizafop;Versiconol acetate M+2ACN+2H;M+ACN+Na;M+2ACN+2H;M+ACN+2H;M+2ACN+2H Multiple NA;InChIKey=CVBGNAKQQUWBQV-UHFFFAOYSA-N;NA;NA;NA 243.0831 39.7 4;4;4;4;4 243.1074_202.5 901583.8 703869.9 442061.2 346655.2 0 0 0 0 0 0 0 0 0 585145.1 0 0 0 0 764757 0 0 0 0 0 0 82604.9 698480.2 118647.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285506 295844.1 385330.1 0 492991.1 0 616099.9 386445.8 282435.3 479293.9 0 0 0 0 572228.9 0 0 0 326073.8 0 0 471455.2 0 0 636382.6 0 0 0 417233.5 0 236081 418508.4 242381.9 672176.6 0 245974 0 0 0 0 0 0 0 0 243085.3 0 0 510728.7 0 0 0 332291.9 320547.5 1093595.7 0 757181.6 364608.5 199453.1 723641.3 0 243837.3 0 0 0 0 0 0 0 0 0 586345.7 296344.3 0 0 0 0 0 0 0 304444.3 0 0 0 85131.8 0 0 0 0 0 0 0 505374.5 0 0 0 0 0 0 0 0 0 0 416669.1 670198.1 843385.9 0 0 0 0 0 0 0 0 0 0 0 0 0 513120.9 0 0 0 0 0 0 0 0 0 0 149121.9 0 0 522665.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 780145.3 0 0 453538.6 0 900525.6 0 0 910279.7 0 0 0 0 331523.7 0 0 632796.4 432488.4 373072.2 0 263758.9 342332.5 0 0 0 0 0 0 0 96388.1 590506.1 0 0 0 0 249107.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 607075.8 556369.8 0 243.1074_202.5 C01298;C03409;C08298;C17230;C17231;C19483;C20232 1D-1-Guanidino-3-amino-13-dideoxy-scyllo-inositol;Amidinostreptamine;N-Formimino-L-aspartate;N-Formimidoyl-L-aspartate;Tricholomic acid;alpha-Amino-3-oxo-5-isoxazolidineacetic acid;2-(7-Methylthio)heptylmalic acid;2-(7-Methylthio)heptylmalate;3-(7-Methylthio)heptylmalic acid;3-(7-Methylthio)heptylmalate;N-Nitrosohydroxyproline;4-Hydroxy-1-nitroso-L-proline;(Z)-2-Methylureidoacrylate peracid M+Na;M+2ACN+H;M+2ACN+H;M+H-2H2O;M+H-2H2O;M+2ACN+H;M+2ACN+H Multiple NA;NA;InChIKey=NTHMUJMQOXQYBR-UHFFFAOYSA-N;NA;NA;NA;NA 243.1074 202.5 4;4;4;4;4;4;4 243.1086_84.6 0 3447735.8 1992897.8 2108284.7 0 0 0 0 0 0 0 0 0 7162965.1 0 0 0 0 1474670.5 0 0 0 0 0 0 2013194.8 2273426 3404378.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1666355 1283506.5 4321426.5 3797943.4 2623476.3 19496136.1 0 0 0 0 0 0 930417.3 0 1183099.1 0 0 0 0 0 0 0 0 0 0 0 2327119.6 3055376.3 0 0 0 884939.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1427328.2 11459861.4 1878181.7 2947279.7 3066560.6 3581592 1269274.8 7280129.2 0 51476.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1116348.1 0 0 0 0 0 0 0 0 0 0 0 38184.3 0 0 0 0 0 0 0 2856147.6 0 0 4169393.7 7157510.8 13382262.1 5393110.9 2862173.4 0 0 0 0 0 0 0 0 0 0 0 216420.8 0 0 0 0 0 0 0 0 0 0 4559548.3 586124.2 15893349.6 1176162.8 0 468615.8 0 0 0 0 0 0 0 0 0 0 0 0 340126.4 0 2270009.7 0 0 2315739.9 3026631.3 2775882.3 4116388.8 2551223.5 2341164.5 0 0 0 0 0 0 326948.3 0 603074.4 11675004.9 0 852176 250554.1 10307203.8 0 0 0 0 0 0 4489473.1 3981560.7 0 0 0 333233.1 4253489.4 0 0 0 0 212857.5 0 0 255814.5 0 0 359395 0 0 0 1991047.6 1170337.8 2600247.1 0 243.1086_84.6 C01298;C03409;C08178;C08298;C12958;C19483;C20232 1D-1-Guanidino-3-amino-13-dideoxy-scyllo-inositol;Amidinostreptamine;N-Formimino-L-aspartate;N-Formimidoyl-L-aspartate;Hydrocortisone sodium succinate;Tricholomic acid;alpha-Amino-3-oxo-5-isoxazolidineacetic acid;Phenylacetylglycine dimethylamide;Ralgin;N-Nitrosohydroxyproline;4-Hydroxy-1-nitroso-L-proline;(Z)-2-Methylureidoacrylate peracid M+Na;M+2ACN+H;M+2H;M+2ACN+H;M+Na;M+2ACN+H;M+2ACN+H Multiple NA;NA;NA;InChIKey=NTHMUJMQOXQYBR-UHFFFAOYSA-N;NA;NA;NA 243.1086 84.6 4;4;4;4;4;4;4 243.1273_30.7 0 0 0 0 551836.6 0 0 0 1372992.9 3581352.5 0 1906131.9 1129953.9 489680.1 589480.6 1945832.3 3193709.1 3567653 0 4032560.4 13269.7 536145.3 1515674.5 0 7936565.9 0 0 1109989.5 0 0 1574347.7 0 0 0 0 1006771.4 1755025.9 264670.3 1783813.2 0 2491194.2 425704.2 0 1442455.3 1433766.7 0 2195197.5 4155103.5 0 0 5975446.3 0 0 0 917346.9 0 786712.5 1307725 1203924.4 1292710.5 0 0 0 1524784.2 2551671.7 1692559 0 985958.2 1604566.5 0 0 7125984.9 0 757876.6 0 0 3528783.7 1731073.6 1857808.3 3946977.4 0 1182111.2 0 0 1143531.1 2702076.3 10205883.5 754539 552792.4 1597659.5 3443749.3 1142154.8 1478282.7 2992638.7 0 1321478.1 624126.9 0 0 857425 0 0 0 0 1076830.1 0 1240216 1281022.4 698281.3 1173727.1 2127803.3 0 2484224.5 1405190.9 0 1221819.3 0 0 1749488.5 1446044.1 6305238.2 0 1602276 0 1337044.8 930926.2 0 1253675.2 1506851.5 0 1055687.4 0 6872451.9 8821049.9 0 0 4797809.1 0 0 1682066.9 1814878.1 821050.1 1471884 1117469.4 3119617.3 0 0 0 0 0 0 0 0 87506.3 0 0 1531701.8 2834362.1 1439865.6 1169802.2 0 1480826 4872541.7 530545.3 2138696.7 1567339.2 1542806.2 0 0 0 0 0 0 0 0 0 1148540.6 0 0 0 0 2077947.9 2273201.7 0 0 1061515.5 0 1549966.6 0 1781430.1 0 4185567 0 1595212.1 0 0 0 0 0 987599.2 0 0 8315536.3 0 0 0 0 1014360.5 686371.2 0 1222923.6 1235117.7 0 909482.4 1738064.2 0 949936 1002625.3 1885162.1 0 0 0 0 0 1706944.1 0 0 2210234.7 819632.2 6621782.8 1366007.2 0 1216134.8 702319.2 0 722574.4 1722053.9 0 4087455.7 1363229.3 1519218.2 1402398.8 1842880.9 0 0 0 1298797.7 243.1273_30.7 C01822;C01823;C03001;C07424 Kanamycin A;Kanamycin C;N-Benzoyl-D-arginine;Pentoxifylline M+2H;M+2H;M+H-2H2O;M+H-2H2O Multiple InChIKey=SBUJHOSQTJFQJX-NOAMYHISSA-N;NA;NA;InChIKey=BYPFEZZEUUWMEJ-UHFFFAOYSA-N 243.1273 30.7 4;4;4;4 243.134_19 3043932.3 2987540 2755425 2328637.2 1237526.4 716521.1 1397498.7 805539.4 764449.4 13073104.8 1171202.1 3818016.7 711844.5 752317.6 934885.7 743219.7 745338.1 720856.4 3204315.8 821381.6 11702971.4 689405.3 725888.3 751720.4 683943.9 1789818.6 1728466.8 3237193.5 703720.2 673680.1 709769 665643.4 2438716.4 10942782.7 660851.1 2439892.9 654669.1 676984.7 745569.2 642914.2 5693445 684326.6 679741.3 2324307.9 12321402.6 1314354.4 975942.4 2240297.3 1930544.6 2113863.1 3095632.8 8006957.2 5147868.9 5051496.1 0 0 4020560 8121371.6 4036217 111706.6 727835.3 0 0 260956.4 285418.2 0 0 637695.4 4602375.5 5757907.1 0 0 0 3686952.8 3929072.7 4314390.6 2234010.6 430064.6 102454.5 0 707885.2 0 1670260.3 0 150410.5 665839.3 0 700279.2 446443 1116051.8 0 10583699.1 0 0 0 131444.8 4164586 3201261.1 4330517.1 6307302.4 4991304.6 3110042.6 1878764.6 0 5730376 6456238.7 0 0 999634.8 289208 1742624.7 0 0 818687.5 4140962.6 5059201 0 0 0 1280252.1 48694.6 45647.5 0 1581303.4 7001618 0 0 0 2542327.1 0 401475.9 10485689.4 0 0 523254.3 9738703 0 133922.5 0 2809826.3 1390883 6099920.6 622952.3 444168.4 225992 0 3770066.3 3607026.5 8969943.7 5306325 7518576.8 239581.5 0 0 11043032.2 0 159432 0 0 135669.6 1515268 0 2116491 4627814.4 0 3963930.6 7426503.7 0 995177.2 760331.3 4638734.6 1045188.2 0 5801808.3 0 0 5340384.3 324464.6 1804715.9 13389.2 0 3376371.9 0 0 0 575805.6 3208352 431241.1 0 816578.8 0 0 0 0 2547494.4 0 4778682 2745964.7 5976021.1 7195635.2 3504675.9 5660803.9 0 0 463866.2 0 1799785.5 2598892.4 2397876.2 0 1600413.1 1910143.9 0 0 2275857.7 7371907.1 565205.9 4310281.2 0 0 0 5028705.4 4878639.1 3234431.2 663709.9 0 5088445.8 2587910.9 942311.6 372754.4 3982908.8 0 8178790.6 0 0 5330263.5 91973.8 0 0 0 0 436591.1 0 2147525.4 1770051.6 5118205.1 3524988.8 243.134_19 C08173;C08180;C11263;C12177;C16766;C19250 Cortisone acetate;Cortisyl;Prednisolone acetate;Prednisolone 21-acetate;Pricortin;6-Benzylaminopurine;N-Benzyladenine;N6-Benzyladenine;Proansamitocin;Citreoviridin;Hexamethylphosphoramide;HMPA M+2ACN+2H;M+2ACN+2H;M+NH4;M+ACN+2H;M+2ACN+2H;M+ACN+Na Multiple InChIKey=ITRJWOMZKQRYTA-RFZYENFJSA-N;NA;InChIKey=NWBJYWHLCVSVIJ-UHFFFAOYSA-N;NA;NA;NA 243.134 19 4;4;4;4;4;4 243.1703_32.3 0 0 0 0 0 2725867.6 2868366.5 0 0 2403046.1 1255678.3 7781546.8 605991.9 2615047 5018183.8 0 0 0 1543603.4 0 2410408 2732558.4 899450.5 835887.2 0 0 0 0 1172250.7 0 0 0 0 2378062.1 3645195.5 1470460.6 1127241.5 0 0 1723842.2 0 2750082.3 3786672.8 0 0 8205569.9 0 0 0 0 431027.5 0 0 0 441376.8 4274718 0 0 696443.6 5832756.1 6024161.9 676531 2593834.9 651047.2 3317487.5 0 2794138.5 0 103018.9 0 0 0 4988482.6 0 0 0 1922378.8 3774831.1 0 4582330 1177052.1 4698122.5 0 0 111869.3 5144263.3 0 791243.9 4521463.8 0 2234663.2 0 205103.9 0 0 2164553.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 920633.2 1284458.2 1288046.8 0 0 0 0 0 0 0 0 0 0 0 0 1265423.1 0 2997510.7 0 0 0 3157134.7 0 0 0 0 1034181.7 7488609.5 952650.2 0 0 3763033.3 0 0 0 0 0 0 0 1695858.4 993965.9 0 0 0 0 0 1338194.1 2159245.9 0 1631761.9 0 0 3451862.5 0 0 1019097.4 0 0 5632075.9 2418654.2 0 0 1427502.6 0 3797528.6 4619754.1 4854460.7 1039959.4 8471618 0 618591 0 858150.7 0 6837659.3 0 0 0 0 2017661.6 0 0 3114701.1 0 0 0 0 0 0 0 3102336.5 8930587.8 1045502.6 3709028.1 654289.1 8615008.3 1253166.4 0 0 0 883602.9 0 1105097.7 3318981.9 2814108.9 2004974.9 3367030.7 0 3570208.5 0 0 4651605.7 0 989258.2 1095531.3 4179326.9 1444781.4 613423.7 1452078.6 1795558.1 3487434.3 0 1261771.4 0 0 2319443.5 0 4576179.5 0 0 0 0 0 0 243.1703_32.3 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+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple NA;NA;InChIKey=OASKNPCLIHUTTL-UHFFFAOYSA-N;InChIKey=ZIWBCJXKYKOLJK-UHFFFAOYSA-N;InChIKey=LLPFTSMZBSRZDV-UHFFFAOYSA-N;NA;NA 243.1703 32.3 4;4;4;4;4;4;4 243.1956_23.3 469131.4 711637 482421.8 470350.1 1798669 7584032.3 1918317.9 1419346 3768899.7 6074801.1 2977793.7 3119061.9 1116625 1151902.3 2990477.1 1143023.9 436061.3 3017789.5 3800429.9 2168109.7 2847283.2 4632146.4 1842836.9 742410.8 1539321.7 463725.1 509825.5 3283014.3 4407390.3 2784634.3 462483.9 1820700.8 1634142.1 1642659.5 1849787.3 1284295.2 1411321.2 1291903.6 3318170.9 819061.6 2491701.7 3989215.4 4003146.8 688619.2 4329719.2 10071689.3 1886845.3 3707983.7 536065.2 502723.1 447118.6 107234.8 0 0 2060656.5 1110590.4 1198704.9 0 2893134.4 5183584.3 6502954.3 4542158 1923114.9 1852986.8 104910.3 4375603.9 1473930.3 2170382.4 5895150.4 851627.9 3957504 557908.3 3267093 893085 0 230594 229516.8 2157996.7 4958502.7 3262735.2 369917.3 1957347.7 953915.4 1508112.5 2211269.2 2234562.1 1626969 103252.3 4075570.5 1993388.4 495035.1 909024.6 780720.9 107448.1 1378970.9 4417965 6920083.8 0 0 230980.5 0 0 0 1949035.7 6101031.2 2016649.1 2500416.8 630165.5 5148415.5 2102361.8 3210792.8 3178544.8 4540319.7 726741 3687474.3 0 3713930.2 1223233.9 526555.4 4672789.4 792759.7 5424468.3 2519776.9 0 3090740.9 2590889 807328.3 1267607.8 242437.9 1306764.3 1384579.1 3368190.2 0 5012880.4 3975583.8 1042645.6 1653083 0 4409552.8 4146092 2930176.2 1603613.9 1114550.3 0 4130456.6 2569287.5 0 0 1449581.7 0 0 1124213.2 4021730.1 457956.5 520711 425421.5 1979866.2 3195263.7 2971744.6 2655719.8 3524629.3 2730080.8 941889.6 3361597.5 540708.3 2394313.5 816957.1 2385696.9 7158913.9 1849477.4 3613506.4 2744348.5 2714213.8 0 531127.1 787764.4 2391219 1231149.1 2244215.7 2381358.7 9947201.7 2082260 1310599.5 1394036.7 819241.4 1332026.3 718946.8 2562491.9 0 2515810.6 1023105.7 1347390 7477731.2 563486.6 1887543.1 1870497.2 0 375808.9 0 0 0 0 2723644.6 6724673.3 3553536.5 2152462 3116636.6 1817044.9 847121.8 1292390 1640286.4 2486952.2 5381732.9 2021836.2 1166892.2 1941483.6 5282492.7 62718 1306193.9 4955915.8 4069645.6 3147327.6 0 0 6947410.5 3326257.6 0 1568814.5 2666461.8 3866259.5 2776874.3 6051364.3 1420876.5 1661392.3 73782.6 1413916.3 2295526.6 2674932.5 1069338.3 1743415.9 543047.1 2531589.1 1032783.5 0 0 0 0 243.1956_23.3 C07471 Methacholine;Acetyl-beta-methylcholine M+2ACN+H Unique InChIKey=NZWOPGCLSHLLPA-UHFFFAOYSA-N 243.1956 23.3 4 243.2109_26.3 9563524.1 16967048.2 0 4982993.3 1259602.9 1044540.1 1131631.5 2699419.7 1489639.8 2613254.7 3972315.1 1210096.2 1498269.9 8641714.2 897386.2 1789319.3 2224794.5 1487272.8 3041905.5 3162050.8 4308362.8 1425628.8 663978.4 3198165.5 2255181.5 30864402.4 0 2726719.2 1142084.2 3857681.6 8862985.1 1497814.3 3512848.8 2757021.2 612633 2545111.6 2893523.4 1718733.8 1054830.4 2283860.7 1847001.8 2461295.7 2698965 3060086.3 3038475 0 3011888.3 820888.3 0 0 9288796.4 18217241.5 0 0 8892941.7 240287.9 3886407.4 0 477779.9 2941275.1 2274707.2 3945056.7 1753009.9 3241189.6 3321147.9 3771067.6 1462791.5 2735003.7 1750324.6 2756193.7 4162691.6 7455007.3 937781.1 2866530.6 0 0 1292777.5 3155104.3 3696002.7 3513955.2 3243434.4 1572911.1 3088152.6 1987093.2 2214118.4 1669325.1 2754010.4 1352232.1 2692428.6 3071741 445218.3 4407657.6 2685798.9 2891435.7 3166033.1 2811839.7 3715615.5 0 0 17507323.5 31275653.2 0 7833620.8 1690395.9 2901681.3 2352708.2 2482662.5 2054660.4 3497594.8 3600785.8 3883710.4 1735036 1970650.6 2557046 3949412.2 2075253.3 3514580.5 3980490.4 2529132.7 3081928.8 2060191.8 4167393.9 2211397.4 0 3057133.7 2838892.6 0 2192655.9 2801811.7 2089212.3 1873721 3047627.5 1819625.1 3265307 3066173 2491803.8 1628895.9 0 2717947.2 3111508.9 1855222.6 2148805.1 1144715.4 2360299.6 2157231.5 2805825 0 0 21878114.3 24599492 0 0 2470255 4414907 2933383.4 2531051 2228600.3 2384094.9 3366285.6 2984699.8 2314189.5 2596689.8 1936410.8 2513314.3 2650068.4 3501477.2 3476109.1 2809994.5 3095773.8 2410704.7 0 0 0 0 0 2496014.6 3131913.1 2544324.8 4109535.4 1810606.9 2411305 0 2769525.4 2029990.2 3060577.8 2065472.3 3115662.4 0 0 2331001 2588321.6 2580554.8 2831488.9 2873269.8 2407869.8 1877823.7 29282947.8 0 5256471.9 5189668.6 0 0 2462666 2868793 0 7320451.9 2917644.6 1861649.5 0 3695592.4 2746363.7 4454257 2582138.2 972130.3 4568447.2 1715165.5 4871493.5 3392578.7 2149662.8 2674225.7 3983875.4 3193040.2 0 0 2985029.4 2765982.7 3575470.5 1831795.5 3474405.4 2449580.3 5288003 3608928.9 3187825.1 3024396.6 0 3441962.9 1153890 4457218.6 4528207.8 3466063.8 2436701.3 1626955.2 1123264.9 0 0 20117281 2839664.6 243.2109_26.3 - - - - - 243.2109 26.3 4 243.5707_99.8 654032.3 1162513.6 932454.7 1774682.4 1254467.5 0 0 0 0 0 0 0 0 0 5939373.7 0 0 0 0 0 5512847.9 0 0 0 0 1955447.1 2000618 0 0 0 0 0 0 0 0 0 0 0 0 139563 0 0 0 1740353.1 3482823.3 4277110.2 318494.2 2973264.2 0 0 2966636.3 7008729.1 4501014.9 3436011 850567 1052678.3 1972499.4 788858.2 1979538.8 137846.3 1414327.3 1103933.4 837120.3 0 1054049.8 1091213.6 0 5254128.6 441628.9 1200731.4 0 2605455.4 4840065.7 435600.9 3845422 3878427.5 1876375.7 1085960.2 2567109.5 2138835.1 1470876.8 835363.2 1066702.9 3884586.1 0 1405887.7 3062566.5 2764706.6 4017928.6 4915372 8689159.4 4313135.2 0 369727.3 1047996.1 1313656.6 823954.8 1060478.2 1174122.5 3647301.8 2791694.1 0 0 0 6001731.7 0 2098709.9 2857936.7 0 2590014.5 395374.2 940755.2 1498462.1 2014322.7 6430649 419588.6 0 0 0 0 0 0 0 995200.2 1602912.2 0 855547.2 0 2070931.2 2712970.9 0 0 2648685.3 810454 0 0 0 0 7223067.9 280436.9 1031591.4 0 0 1382084 888032.8 1376026.5 2504860.5 2654418.8 4826955.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 714391.3 0 0 3397385.4 0 313238.7 0 0 0 0 0 499781.3 0 1874956 4119232.9 0 1866675.4 5157603.8 6656200.2 0 0 0 4121175.5 1082103.7 0 1064557.1 0 1768864.6 0 0 0 0 1008236.3 2138770.6 2600187.5 0 0 763569.3 0 904609.4 1696296.4 0 1045701.4 2508527.5 1013719 3168143.3 1847481.2 0 742063.7 686577.2 2968664.4 824389.6 3520627.1 2578991.4 9756951.9 1508659.1 2192320.2 2128670.7 1773644 1104665.9 7322059.2 3344370.8 4908159 1513237.6 704185.2 0 0 0 2895365.1 0 0 1518240.7 0 0 0 0 0 0 1249785.9 0 3085925.1 2691288.2 243.5707_99.8 - - - - - 243.5707 99.8 4 243.9183_61.6 3029493.8 6372787.6 2647403.6 3106977.3 1798107.4 3001893.7 2697620.2 2447806.2 3434888.1 6779074.3 2078995.4 2452560.4 2959304.4 2284054.7 2109175.8 5912922.8 1815851.7 4665282.2 2841558.8 4201159.9 3311179.7 2067960.1 2722776 1691941.3 7640741.1 2877323.7 2718830.9 3297420.8 2824675.7 4040372.3 2056369.1 2558881.2 2965213.8 2201304.7 3979877.4 2201120.8 2712709.1 2324961.6 2871160.3 3084829 1280531.7 1990553.6 2143168.5 2632570.5 3254584.3 2721707.9 3615984.6 2419663.3 2748484.8 2312046.9 3828967.9 5765739.3 2830178.8 3219268.6 4163189.5 2433289.1 2934093.5 3471564.6 1215477.4 4661620.4 2419310.1 1500554.9 3353298.2 2223094.7 1620922.1 4879806.4 3722904 2012611.8 3347998.7 4873542.3 1591753.3 2568021.7 5113209.6 3401538 3068886.8 1876489.6 1945202.3 1778483.7 2435579.7 3480193 3869653.8 5045723.7 5143530.7 1983640.4 3405421.7 4040067.7 3641422.9 2281917.5 3414440.1 2110536.8 977100.1 1516275.2 6358956.1 3156448.6 1977744.7 2453219.5 4590956.7 2309626.5 1998653.1 2846419.2 4459081.6 2771129.8 1855481.8 2050254.9 6062610.7 3747675.2 2212934.1 5339438.3 3336786.3 3158455 2621619.4 2882531 2953606.2 2182865.9 2897443.5 3734550 2350727.7 1219461.7 3941008.3 2678745.2 3038289 3895892.8 2691300.4 2508290.6 3360333.3 3371784.1 6780284 2934257 1355836.2 2492732.7 3932730.3 3689748.9 3865171 3372861.3 3029249.7 1708188.7 1292378.5 0 2689777.1 864708.3 1359571.5 4654150.1 2172444.1 1524715.3 3233207.6 2926687.5 4507501.2 4184762.8 4804656.4 4288250 3073542.1 798411.9 1571700.8 2386361.8 2741459.2 2241154.4 2057146 1651354.3 2269962.5 2537567.6 2517946.3 2351546.4 2390849.6 2273332.8 2801025.1 3497638.5 2563229.9 4365817.5 2365657.2 1003652.6 2408647.7 2458787.9 2812403.7 3150955.5 1136668.3 2548060.3 2764671.8 5990169.6 3745080.3 4060631.4 5675574.1 2594337.1 3462371.5 3182479.2 5368810.1 3464251.5 5989068.7 2944141.7 2934866.3 2946365.6 3499153.1 2696781.5 3126607.7 7649185.4 3465741.5 2973337.1 2911257.3 3234909.5 3209484.4 3073532.9 1989559.6 1600913 3427207 993455.2 2699739.1 3250090.3 1307858.1 4627088.6 3310588.4 1999299.3 5118851.6 3188794.2 6615665.7 3521102.4 3570341 1520755.5 2279824.6 2997572.3 3400237.3 3732160.5 3390112.7 4013473.9 2452915.3 2247849 3658122.7 4435279.6 2333167 3079226.2 1943136.3 4774668.2 2813106.7 7922505.1 2618249.8 2781022.9 0 2751143 3339191.3 3333149.8 2648570.8 2849178.7 2936090.5 3303602.2 2912463.3 1697162.5 1516700.8 2926736.2 2406785.6 243.9183_61.6 C13034 Bronopol M+2Na-H Unique NA 243.9183 61.6 4 243.9414_26.8 267321.9 321054.8 312847.7 416853.3 548407 567075.7 607490.6 1959662.2 2637849.6 4067605.8 542918.7 1547619.6 1950669.9 662437 753423.8 1788366.8 1665075.1 2287217.5 708634.3 770275.2 2020317.7 1768039.5 815189.5 809438.1 2158156.7 720094.7 629055.1 706296.4 1943637 2225395 2806038 1962653.3 2239081.8 1884555.8 3106357.5 920120.5 3925360.2 1919157.7 2091091 461604.1 563158.8 2011685.3 510097.4 3732301.5 2140528.2 1543134.9 3949128.2 530334.6 471967.1 406680.1 330393.2 240274.8 1854917.1 243954.9 3211977.8 2125416.7 1232403.9 425991.9 427755.5 1300428.9 3605430 464734.9 1848130.1 461745.5 451750.9 1643257.9 3502869.5 1406644.9 1645958.9 1771234 503662.3 1385866.8 2278296.7 454138.9 309873.2 253259.5 327423.2 1174729.6 1130478.8 444309.2 1342739.9 2630984.7 2144916.2 2342465.4 4390303.8 1431018.1 1627275.6 1220314.5 1716030.7 3012911.9 2445420.9 2381064.3 4208424 542150.1 557617.6 1402147.6 2127248.6 472480.4 432881.9 412733.4 343753.8 332718.2 3442077 510105.7 4995426.5 1789942.7 2941732.5 3974472.6 533230.9 3090276.8 544255.6 1523538.9 2522164.4 1481620.7 538753.2 2819790.5 1465774.1 1067875.7 578474.3 604382 910101.5 1221094 607924.9 528446.4 1522516.3 1653797.4 733222.4 2489326.6 2977481.9 2175511.2 2177601.4 635600.9 1752002.3 1724364.1 1604498.9 656649.8 3809721.4 1426510.3 1667460.9 675717.9 1248667.3 670514.4 673136.5 1250222.1 1675017.8 650109.1 532038 494715.8 2918450.9 515940.4 524503.9 636598.7 649946.9 2325806.6 651688.8 1771920.1 1118834.3 1258347.3 713358.7 1248969.4 2060087.6 3200955.1 1632813.2 729552.4 2626842.3 1957765.2 1161955.8 774356.1 777351.4 1755897 2293656.9 748886 1416188.1 618831.2 661018.5 1208167.1 1403018.3 3219665.4 1748986.1 1372225.9 3656037.7 1373058.6 1587290.6 818245.7 3428129.8 867831.1 2462282.7 812241.6 807891.5 1632504 838269.6 1593319.5 2749341.8 6806361.2 1427545.6 899759.2 790874.2 1234834.8 849642.6 657658 740575.3 748583.4 2379453.9 976715.3 2047945.1 961777 2336710.6 2013715.9 3374375.3 413001.5 4838479.1 1498770.2 2100316.8 2957299.7 456053.1 448158.6 1630549.4 1594630.2 492437.2 1823560.8 524654.8 1536015.4 398668.4 326694.4 3483852.5 448151.3 508392.8 3061593.8 2304887.3 497137.8 1629644.4 497071.9 1632877.6 484506.8 1001296 588765.5 584985.5 1898889.9 2493828.3 1786171.9 3314448.5 2715406.6 1764199.1 461675.1 424951.9 462644.9 2294050.3 243.9414_26.8 - - - - - 243.9414 26.8 4 243.9962_48.5 14148874.2 25771511.3 18418674.2 19786817.8 23393759.4 17193566.3 17986428.9 16109602.8 22826760.5 16091195.8 17508366.3 17417359 16299753.1 16469053.3 17336889.5 15607680.5 15961944.9 26019845.9 12089773.9 16416525.4 18460199.5 15497710.2 15950424.3 14532237.7 17823761.8 19708111 18517443.8 14191029.9 16399287 16822093.7 18720523.6 15431171.8 21981251.2 13114866.7 18731103.7 13855635.8 17556185.7 12524276 18085141.1 16082522.9 18087658 20458741.3 18605602 15966116.7 9415622.1 13847727.3 14857135.1 11299668.1 17174061.4 16477985.5 26000569 37451652.4 17576260.9 12889641.2 16890653.6 15932949.9 15761900.2 17443456.6 15423695.3 18356863.8 17684593.5 21640951.9 17340799.9 14604016.5 16298123.6 20969716.6 17818459.1 18121242.1 17503741.6 19349263.4 19666913.7 17039936.8 17247989.5 15728106 16064740.2 16767097.6 14752958.3 20193252.4 16449937.4 16661254.3 14980324.6 14228133.7 16843792.1 13499184.5 14883722.3 17132448.1 14759241.3 13042087.6 18862473.2 17509874.4 20288106.8 14097162.2 17774279.2 13045037.5 16665609.6 15544197.2 17879162.5 17585065 17136517.4 22128052.9 26040817.5 17385876.6 17809443.5 19570558.5 15929029.8 14619534.2 17086163.4 16391716.8 16454210.9 17071623.5 19831347.2 13943262.9 19810545.4 16990197.8 17240273.7 12411200.1 21688825.8 15733291.2 15902430 15412593.1 15702577.4 18990323.7 15557685.9 18690204.7 15913541.7 13848107.6 22122022.8 15559369.3 13542624.2 15532585.4 16127539.7 17117323.3 18299622.8 15603506.9 16645197.5 12165371.5 13080599.4 0 14387860.4 13712615.8 18203450.3 15191855.5 17017582.4 14196842.5 13320818.5 18160328.6 22384973.6 18664780.6 32496268.8 24347863.2 15086043.9 11014259.4 14719357.1 12970158.9 24460100.8 15000154.5 18415998.9 16932204.6 19436762.9 14046767.9 16534946.9 16574297.3 14703289.3 19173799.6 16961925.6 19472534.7 17601851.1 15299110 23696426.2 15735570.9 15982825.6 15704806.8 18352150.8 19928500.1 15098553.7 15200509 16214844 13535892 14983590.1 19099072.5 22004379.8 16497373.6 14783400 17685266.3 15879678.6 17017861.8 14976988.6 14934830.1 12533586.5 16972794.6 15857549.9 17348453.4 13032669.1 17001136.7 16956003.2 15012728.7 22463874.8 28180531 24800549.7 25312449.9 17605072.2 16652519.5 14804491.5 16746326 16298730 13981983 23079513.5 19383040.2 18028718.1 19049802.1 14144349.7 15712933.2 20339089 17211486.7 22302062 15920496.2 20489183.2 10290222.4 12816939.6 17941835.3 18696325.6 19453767.2 18255205.9 17508952.1 17596320.9 16530084.2 21277611.8 18319686.5 16598975.4 14227528.7 11418388.7 17041068.8 9458671.8 20798547.7 0 14711946 14134962.6 13633227.3 19321996.4 19864537.7 18863656.3 17198793.5 14262335.4 17863507.8 16947497.3 25733168.7 12099545.7 243.9962_48.5 C01102;C05702;C12147;C12215 O-Phospho-L-homoserine;O-Phosphorylhomoserine;L-Threonine O-3-phosphate;L-Threonine phosphate;O-Phospho-L-threonine;Iminoerythrose 4-phosphate;Imino-D-erythrose 4-phosphate M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=FXDNYOANAXWZHG-VKHMYHEASA-N;NA;InChIKey=USRGIUJOYOXOQJ-GBXIJSLDSA-N;InChIKey=PXPUXFCEGUOIKX-PWECYVOMNA-N 243.9962 48.5 4;4;4;4 244.0169_70.2 662684.9 0 619039.4 8433924.5 850963.5 1528430.3 683481.3 931257.8 694569.2 701717.9 895258.9 490341 1177988.3 836998.1 645914.3 544301.6 1048943.5 1042779.1 893298.4 827470.3 749308.1 840813.7 607402.9 425107.4 1289730.9 1329970 555656.2 613897.5 969726.8 772909.7 1196166.8 1001760.7 581524.7 407071.6 1075034.3 614973.9 707314.2 1378264.8 1609185.1 1122332.1 672236.8 560581 594889.3 9280280.9 748215.5 1031693.6 574461.7 1203353.6 539915 934369.5 0 434942.8 202550.5 2663698 1162948.7 549093.3 2082718.8 2277707.4 438653.5 730734 882363.2 0 438512.4 998227.7 621785.7 1415136.6 772659.5 1138537 481805.5 458031.1 0 224038.8 823209.3 407934.3 1271663.5 329124.3 465158.4 8300464.6 470249.1 2052734.7 465183.6 1481580.8 572783.5 1539052.5 598052 958417.5 762077.6 333804.9 849200.7 284029.5 8173694.8 501936.1 558323.6 390063.2 2598175.6 602208.6 938787.1 400865.2 325854.2 166483 473962.5 714162.1 1032965.5 1123391 872190.7 882395 1150254.7 918208.3 765115.8 1074297.9 1111020.8 1041228.7 1099272.3 654182.4 409298.2 931630.2 836294.2 557727 975456.4 926761.9 535563.4 674246.6 923988.5 565766.3 822188.7 358887.4 649323.4 1046697.8 0 917937.6 864178.6 457085 1245457.3 1234254.5 833552 4979059.2 1494601 0 872740.5 700168.5 1113728.1 942665.1 1042894.6 984154.2 1094350.5 459921.7 11442276.8 821473.2 657995.9 566205.4 639721.7 531877.1 965533.6 736378.7 381594.2 738443.4 0 938890.6 1035183 778944 1283987 669045.5 531395.1 732940.4 721566.6 1492273.7 0 465650.3 7030420.2 314114.2 727912.6 926960.6 1242193.8 715587 510371.4 1152786.2 760257.5 928039.1 1467711.1 519050.2 685596.5 1216279.2 472454.8 1431797.9 719397.5 1843245.6 719363.5 788878.8 1498999.7 856036.7 800151.5 2733898.8 1305435.6 914721.5 795402.9 595010.8 614534.2 10414082.8 335601.4 488465 417589.9 481716.5 880756.4 806553 774507.2 882657.2 954724.5 1240319.4 1136722.7 744674.7 624422.1 719908.9 1495895 872913.9 8083344.3 0 941342 945420.9 722411.8 805749.9 1300076.8 727496.8 460251.5 403493.2 860941.2 1688819.5 9573159.1 803895.3 613384.5 733852.8 966905.5 637237.8 925918 532220.8 2120135.2 285783.1 1730287.2 1175555.8 728250.4 1000844 1143712.2 687960.9 1106598.9 591318.6 583344.9 321112.2 961447.6 244.0169_70.2 C18397 Cyanophos M+H Unique NA 244.0169 70.2 3 244.0218_68.5 2877022.2 304273.4 387411.9 234497 3086859.5 2334641 2533626.3 4512269.5 2116314 2997644.6 2084337.7 3572883.4 3891209.7 2988964.1 1938887.1 3144921.8 1805092.5 3440456.6 2116449.1 2846656.1 3596289.8 4896755.2 2533704.5 5551989.9 2242283.9 315394.4 595327.5 1062626.2 4341481.7 1420941.3 2475260.4 3124850 1219756.8 2568032.2 3334400.6 2578120.4 2452449.7 3675476.5 2045327 2677898 2411636.7 3686157.6 2687283.8 1808137.6 3555716.3 1016548.9 2256468.6 1328290.3 480986 405935.3 3453150.4 0 1266981.1 0 1803976.5 2152056.1 1900003.1 2324697.5 1340072.1 2035366.4 2042365.1 8160380.4 2952610.4 3850534.3 1704233 1784499.4 1844450.6 2332259.5 2376288.5 1492913.1 3453098.7 1626624.7 2784839.1 2319895.7 1207069.2 1258125.6 1843943.5 1627738.4 5416432.3 3098175.1 2649732.7 1653392.1 1817218.9 837873.1 3213793.7 1731447.5 2210713.5 2163326.5 2290146.6 3738856.1 1836931.5 1646550.5 1866428.8 1052377.3 2833613.8 2995555 4324580.7 1033551.5 1461382.6 0 0 465485.7 0 1953576.6 4064182 3783830.4 2891008.2 2510370.4 1966672.1 4313671.8 2849078.4 2856374.8 4573114.4 2736686.7 4811271.9 2754208.5 3380025.2 4395013.5 2876906.5 414909.3 1796676.1 2145607.2 3901760.4 74268.1 1031622.9 1540583.3 2075789.2 2271154.5 1827842.7 2822418 2423960.9 2074475 2430903.3 2574004.6 1786624.9 1160379.6 3678890.7 0 2743523.3 2388464.8 1883327.8 2800623.6 2374069 1285891 1403124.1 535699.1 0 0 0 0 0 604917.6 6624469.6 2970241 1714927.2 1665069.4 1122049.7 2960466.9 3155500.3 1766301.7 1617940.7 3786341.1 3015336.4 3542696.9 1265135 2117031.9 1170078.2 2254723.2 2100686.1 892070.9 3612932.9 1436939.4 2124156.8 0 477601.2 1910615.1 3980573.5 2586704.4 2200463.1 2633004.5 756643.8 3961607.1 2576707.1 3244380.6 2225235.2 3455317.4 1439383.5 759855.9 2350655.5 1198539.4 1820172.6 1965755.1 3252129.5 3022732.8 4806442.6 1882848.5 1059145.8 0 0 0 0 0 3317326.5 3135087.7 756699.2 2132610 1600535 1028664.2 5219197.4 1691752.8 2430474.5 1501610.7 2324175.7 1347600.8 3167069.4 1409443.7 3296939.5 3204674.3 2679719 1402741.7 3267842.5 3123712.9 0 0 3817640.6 2068089.7 0 935607.7 4296771.4 3850803.8 4531601.9 2460252 2428172.3 1567575.7 1251210.8 1807490.7 2385399.9 3968057.1 4141999.6 2060203.2 1173460.4 1788770.8 2265323.9 0 851902.6 258543.3 528753.3 244.0218_68.5 C18983 Ethoate-methyl M+H Unique NA 244.0218 68.5 3 244.0297_62.9 5165746.8 8618839.8 5249315.6 4313628.8 6240388.4 2018744.2 8947931.1 9344644.2 5306465.3 913393.9 15519910.7 3985897.3 4106414.7 5813111.7 7933486.2 4676227.3 6407171.1 5644259.1 3229657.8 5918329.8 2054891.3 2925782.2 8861275.7 5937825.8 6841265.4 5399953.6 5176127.7 8176915.3 3646789.4 16842646.1 6633246.1 11348063.7 6780137.4 3328935.8 4499801.9 7508941.2 3750192.5 4126882.5 12047521.4 4287845.1 4328298.4 3483096.2 6254044.7 4359067.8 1243686.2 6582452 4829831.9 10091111.3 5166388.3 5234027.9 8434875.7 8398749.4 14559385.6 14936149.7 5151831.7 7976570.9 4180127.2 1793840.7 10123481.8 3633681.2 3519174.5 6606474.8 8514856.4 7155357.7 2745234.4 8457575.6 10192992.2 9300986.6 10184188.1 7371198 6127619.4 6441268.7 1026853 1662567.1 10811588.9 8731467.7 7658019.3 2015478.7 4169936.9 6869841.5 1979108.6 8453159.8 4008196.7 8245273.9 4475449.6 8922852.5 3773141.6 6001620.6 2868908.6 8250678.2 7708850.8 2184222.3 9931904.5 1798163.2 8010534.5 4493069.3 5537552.5 4021912.3 3814020.4 7911565.3 8169400.8 5355299.3 5273551.2 4109287.1 7992277.7 7606548.9 5655754.3 3775094.3 3526495.6 6415496.5 4245398.5 5964901.2 3455156.1 4093549.1 9355017.8 2302675.3 2576022.9 7001408 3638386.5 5374008.3 2552897.9 5470058 4989212.9 5345912.6 6741255.9 6275326.2 3178266.9 5638528.4 10256808.8 6408186.9 9026739.5 4210539.7 7352472.9 5444156.1 8253560.4 4668157.8 6516870.1 4555456.8 6227719.5 3659307.5 5993987 2045226.7 3222298.1 7323128.4 6225777.4 8339191.7 7679391.9 9634608.5 23787512.6 8962686.3 14501987.2 1876844.5 7691007.5 5850775.9 7482592.2 13944862.8 3884768.9 7354301.6 7299053.1 4687712 3505727.5 3843239.9 7948537.5 9056867.1 5510471.9 1516718.7 10892321.8 8053190.6 7576127.6 5123405.6 8141590.1 1055480 5169792 10822747.2 2026283.2 5454526.9 8215787.1 7109720.3 2988877.3 4877594.4 5901664.3 2017541.4 9322119.5 4915942.1 6862036.5 6466736.6 1766415.4 2910962.8 6012457.1 10744236.4 7321374.6 6966165.5 5363465.2 7397425.5 35291.7 5988579.5 5148577.1 2460196 8421205.9 9878941.2 4246718.1 3633449.2 2351569.4 8168933.4 10170645.9 5236657.8 7694037.3 8372971.5 11964933.1 1431665.4 2753208.3 1952974 1048176.9 8208615.1 5246555.3 7017986.8 10645510 1874389.8 4314534.1 7884950.9 10189240.3 8032982 4695942.6 4308043.8 8167086.1 3950979.8 7914591.7 6482630.6 10325027.4 4409242.6 4223728.3 8776700.2 4085392.2 12172273 3733563.4 3327703.9 1766170.1 7537297.2 2464322.9 7161012.2 8015067.9 6483902.5 10123216.9 4125660.9 4072815.8 8389542.6 4773102.4 244.0297_62.9 - - - - - 244.0297 62.9 4 244.0301_199.5 13952110 0 5057566.1 6964446.2 24174935.2 10346739.6 13410195.8 8927316.6 11295402.7 12086248.5 0 10639892.7 17830380.2 12304729.7 11475948.6 10585476.1 14479063.3 12560523.4 0 14699830.1 13125981.2 14099321.9 13750844.6 0 13695737.3 3488043.6 5694559.5 6602887.3 20508928.5 0 14078521.1 12082515.8 0 9705519.6 12742572.8 0 0 12849195.3 8020028.5 12898321.2 13770391 9582439.2 10738688.4 25423810.1 24995926.8 23570602.9 30340897.6 22755602.1 4608521.3 0 17700535.3 17661821.9 16909666.3 16851961.9 16177695.7 14981653.7 11036952.9 13266256.6 18387340.6 13099361.7 17873075.8 4977565.5 21188404.6 15392359.4 18683205.8 17864531 16796541.2 14836579.3 19201930.2 24835441.4 2252829.6 13006387.1 16908168.1 20270703.1 15689082.1 14196300.9 16155581.8 25578701.7 16964316.1 22479612 7136026.4 32669592.6 27151253.4 8852829.8 13756657 14915596.5 13392443.8 14760728.5 11487544.1 8781286.9 13743499.4 1711709.2 10341707.6 13960321.2 9177096.2 13043737.9 11209836.3 6775965.3 6812857.5 12791158.6 17463871.7 9560751.2 9573755.2 14162393.7 25290044.2 19926889.8 21437551.9 16475893.3 12999484.6 22933839.9 17878204 16551243.4 14293803 18468144 0 14840849.7 4224201.4 0 11282370 11381928.9 8711770.7 3751814 10336704.5 8258557.6 13876280.9 9257252.7 24164044.7 13501125.7 0 14782661.7 8654143 3361547.6 15794185.4 9891952.1 10146804.5 1129628.2 10027892.2 0 10574160.8 17524429 13336245 10350579.8 14557918.4 11959764.5 13333563.4 7520860.3 16396854.7 16965324 31377987.4 12494702.8 16291071.3 2646389 8767284.7 0 9549784.8 0 9668351.8 13117468.6 8860254.2 17495838.2 11913352.4 12862358.1 2820146.7 0 2557239.4 18874843.1 12556020.6 11204446.7 2228785.9 15062710.3 13538306.2 14569415.1 11597097.9 15564062.1 3816213.3 0 2889743 22040231.3 12462783.3 25359482.4 6230025.1 15755685.5 9219023.5 22307319.7 16929857.3 17199705.5 16847616.4 14772125.5 27193602.1 16790344.9 14886191.4 23114399 17246049.6 17294900 11946801.7 13309425.8 11319787.1 9118616.1 14891979.9 11047571.2 7807738.6 7562082.4 23157728.8 11478034.1 20624439.7 17172625.3 19694215.5 17885326.5 19142985.7 4226124.7 17576965.1 15953805.2 18753639.3 23925716.7 23712479.3 25853225.6 18572254.4 17679808.7 9713846.5 15910858.6 21868813.9 16970692 10720135.5 10555905.1 19877885.7 18410893 4926369.2 17969717.9 13653777.6 13896705.9 16060046.2 8863590.7 8010885 10730017.4 0 12574402.9 10472675.9 16382249.7 4399322 11157296.8 13339534.7 9936295.7 12739763 4114257.7 4235946.8 4187306.9 4508934.6 244.0301_199.5 - - - - - 244.0301 199.5 4 244.0352_30.5 561227.5 0 0 0 444191 0 0 0 0 0 0 262941.6 0 261822.2 337049.7 0 0 0 0 0 350495.8 486111.9 0 0 2043522.9 0 0 0 0 1283508.2 0 44736.5 0 0 0 0 2745013.8 332057.2 0 1248270.5 245036.7 313853.8 277297.3 0 44233.8 0 0 218640.9 0 0 0 0 0 0 624146.4 283658.5 0 562244.9 235841.2 299205.7 1589351.5 423012.7 681150 0 254540.5 1002669.7 0 0 235279 530142.3 0 1796391.1 513108.1 455779.5 0 0 4089883.5 746454.9 809298.8 680375.7 309547.3 569986.8 0 149905.1 0 252425.3 495721.3 0 190592.6 0 0 262263.4 0 312962.5 208889.4 135885.9 283456.9 0 0 0 0 0 0 0 1007957.1 274229.7 293411.2 168774.2 454950.8 0 229299.6 0 407407.8 506248.4 425029.6 1616199 179423.3 3194291 289116.5 0 544656.3 438274.8 0 0 240130.9 299883.7 0 549008.8 853344.3 86358.9 172935.3 0 2626757.4 285346.4 674486.9 0 0 107504.5 0 952140.3 105495.2 847501 0 461920 0 0 0 0 0 0 0 0 0 28747.2 0 1565314 0 49573.7 0 354391.9 1292077.9 0 789476.2 1212882.5 0 0 1173306.8 317577.3 2041187.9 83396.2 302666.3 422803.4 1526626 0 0 0 770638.3 454913.3 665777.5 1544431.7 89081.4 0 398855.3 693187.3 1040826.7 498207.1 0 241072.4 1191633.2 1067549.8 3504912.6 263724.2 563743.4 691518.6 552107.4 581318.2 0 0 38995.1 0 0 0 889891.7 169120.6 168830.9 114106.6 0 338117.7 0 0 2389839.6 0 0 972573.4 248.6 0 0 0 703755.4 909884.6 980417.9 0 0 0 1836714.8 500266.6 0 216076.4 410328.8 534740.1 1453582.7 55388.5 942878.9 2232968 256674.6 420793.1 172717.6 768520 16503.8 676649.6 138461.2 303259.2 248649.7 0 0 7049.8 1634187.7 244.0352_30.5 C00015;C06206;C06950;C10660;C10697;C19269;C19473 UDP;Uridine 5-diphosphate;Benzoyl phosphate;Dicloxacillin;Dictamnine;Isodictamnine;5-Nitroacenaphthene;4-Nitrobiphenyl;4-Nitro-11-biphenyl M+2ACN+2H;M+ACN+H;M+H+NH4;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=XCCTYIAWTASOJW-XVFCMESISA-N;NA;InChIKey=YFAGHNZHGGCZAX-JKIFEVAISA-N;NA;NA;NA;NA 244.0352 30.5 4;4;4;4;4;4;4 244.0371_202.2 7815325.2 1895445.5 1802352.2 1837651.8 3078540.7 1321859.9 1201272.1 820077.1 1245041.7 1490644.6 1738515.3 1587807 1614966.7 1565552.5 1406176.2 1196236.8 1643317.4 1236714.6 1570439.6 1614904.6 1518880.2 1435972.7 1731751.8 1751832.4 1328349.5 1765392.2 1684923 1833369.6 2013823.8 1105181.8 1445462.4 1214986.4 1446494.9 1355278.3 1588460.6 1671426.6 1317705.7 1399890.2 0 1056346.5 2536265.9 1234683.1 1357520.9 4168022.7 2706585.8 2506713 4008937.1 2891859.2 1450815.4 1274426.9 7089384.9 5542368 4933846.9 5065699.6 1642210.3 1364118.8 1255456.2 1134707.1 1898689.2 1666062.2 1759747.4 1737951.9 3959130.2 1264691.4 1744242.2 899080.3 2365704.9 2772975 1508335.2 3656850.3 1060598.6 590443.6 1538931.7 2326967 3266690 3705135.7 2335505.9 4429045 2501182.7 1698280.5 2500696.9 4773866.4 4908314.7 2133879.6 1435593.5 1726271.2 1158178.3 1529064.3 2117685.2 845099.4 1503384.8 10414.7 362507.2 1478238.9 1824591.7 1883083.2 1268461.6 1488427 1477084.2 3803127.7 2944546.3 1527696.2 1536904.1 1399968.3 2225006.3 2190056.6 2489626.3 1867158.6 1746451.3 1898833.1 1997894.9 1602646.7 1272863.1 1519567.4 2716111.2 2144556 1521996.2 941115.9 1254587.1 1103551.2 1317336.5 1484284.4 1039983.5 1474813.5 1463987.5 1407000 2473068.6 1336326 1461068.3 1390901.4 1553182.3 1813026.7 1487216.3 1340054 1661468.1 0 0 9429983.2 945460.7 2731488.3 1260241.3 885259.9 1702076.5 1147844.3 1086339.8 0 1865036 1987789.2 5190948.1 5417675.7 6985042.6 178588.4 0 237507.5 3044130.7 0 0 909542.9 727065.8 2227448.9 2077100.2 1386380.4 509110.1 490691.3 823958.8 1895464.4 2081327.1 2356945.6 644872.7 1602719.7 2029948.7 1359983.7 1071511.1 2250081.9 0 2356724.5 4162716 1756955.2 1514612.8 3342892.4 3286996.3 1930802.4 1902641.9 2223457.9 2069079.3 1932340.9 1830503.4 1347010.3 4284741.4 2687445.5 1999671.2 2671412.6 2323616.4 2127926 1107542.7 1972594.4 1269426.1 522766.9 1647731.5 4103161.4 2071236.1 1971106.4 2864024.3 1056036.9 2443701 2358988.6 3434160.7 2022557 3144212.8 2362464.8 2983210.4 2434566.3 2640469.1 2914042.3 2466936.8 3858652.4 1465201.6 1088311.2 1145442 1252858.4 3532110.7 1993343.6 3228854.7 2818466.6 2298996.5 1092791.4 4748575 1839452 866596.9 1830739.7 243537 386670.7 1072630.3 970176.4 5863478.4 1371879.7 421966.6 1112901 1842017.8 965296 655511.5 480447.3 1173706.2 827526.9 804400.5 1323518.7 2358096.8 244.0371_202.2 C00015;C06206;C08101;C13104 UDP;Uridine 5-diphosphate;Benzoyl phosphate;Cephapirin sodium;Cefapirin sodium;Sodium cefapirin;Aluminoparaaminosalicylate calcium;Alumino-p-aminosalicylic acid calcium salt M+2ACN+2H;M+ACN+H;M+ACN+2H;M+2ACN+2H Multiple InChIKey=XCCTYIAWTASOJW-XVFCMESISA-N;NA;NA;NA 244.0371 202.2 4;4;4;4 244.0413_203.1 19286042.7 10392114 10252637.7 10256368.5 17166290.4 6581069.6 5748900.8 4890073 5143718.6 6610571.2 7205740.5 7281726.2 6786939.9 6529227.1 6057050.5 5522277.1 6818512.5 4982580.3 5414898.1 7025200.3 5241995.2 5371011.3 7689733.9 7843302.5 5312768.8 7536121 7560235.6 8519376.4 8732728.4 8698388.4 6253082.2 5277147.5 6203497.8 5694989.9 6285770.4 6919174.5 5862303.9 6244780 4045014.2 5181249 10980258.5 5130237.3 6254868.7 11509129.1 13929467.4 13814267.3 15327548 11641718.5 6127327.2 5842559.6 24968368 18969973.1 17192311.2 16807801.7 6503316.6 5851938.8 3521577.2 7303486.6 11346458.9 10426034.4 6996307.9 10405147.6 9376395.5 5504593.2 6771116.3 11490373.6 8950684.1 11154199.8 15996480.4 12890484.4 5741833.5 4257519.2 10094441.6 9236676.4 12474318.5 12843499.4 8786846.6 15246310.2 10101184.4 9767451.6 13562035.2 15937523.3 15667095.2 8827381.3 6412218.6 6590574.8 5290883.8 6726506 5584601.8 4186590.4 6865504.4 10185221.9 2393526.2 6294772.2 7921070.6 8225105.7 3465760.6 6341712.6 6500022.9 13898876.9 13884369.1 7676946.2 7395647.5 6396183.1 9990462.4 10541844.9 11651229.3 8936697.8 8343556.6 8987881.3 9388355.2 7718214 5428378.5 6729375.4 18338600.7 10208146.4 9837405 7580004.2 5142436.8 4424553 5824923 8975035.9 4013141.4 7347077.6 6721387.3 6529640.6 10692551.5 5538059.3 6417459.4 6235793.6 5282987.5 6509941.9 7122815.9 6707562.8 8269401.4 3531095.8 2811405.3 0 3505421.4 17274703.8 5744577.4 3115851.9 8073291.6 4152284.1 4105442.7 2849691.7 8616606.3 8887858.7 22444502.4 17255141.5 20653460.1 2115607.2 3386435 4890315.5 8409631.8 0 3808705 5253852.3 4427533.6 8559014.8 6856038.1 5888127.1 7839823.1 3407990.5 3754107.5 8285822.3 9631020.5 10405241.7 5101859.4 7599598.8 8969532.9 6673790.4 6201223.4 9364790.4 1633310.8 10361557.5 15974321.1 7749384.3 5416249.5 12766205.4 14975541.6 9064189.5 7204919.1 8974745 8934032.9 8999299.7 8313447.8 3783703.5 19337179 11045858.4 9146084.7 10714876.9 10385062.8 7496758 5604283.6 9675127.5 6408111 4772810.3 7885669.2 14655523.6 9053488 8454737.8 10044426.2 5046021.2 10399324.7 9425720.3 12217582.1 9096060 11254291.3 21461742.1 7692631.1 10126555.1 9963679.7 10776017.5 9573341.3 13578618.6 6534545.1 5370904.1 9927551.7 6429426.1 13530404.9 7657244.1 11091007.8 10838036.7 13106817.8 5536748.3 17142308 8136961.1 5026032.1 8896332.3 3246349.3 3262135.1 6193576.2 5714454 0 7262222 3672915.8 5729523.4 8953052.2 3047815.3 4127639.4 2495742.7 6072243 5213228 4686029.1 7396303.4 5598181.4 244.0413_203.1 C02791;C04446;C08101;C13104;C14419;C14712 34-Dichloroaniline;3-(34-Dihydroxypyridin-1-yl)-L-alanine;Cephapirin sodium;Cefapirin sodium;Sodium cefapirin;Aluminoparaaminosalicylate calcium;Alumino-p-aminosalicylic acid calcium salt;24-Dichloroaniline;24-DCA;25-Dichloroaniline;1-Amino-25-dichlorobenzene;25-DCA M+2ACN+H;M+2Na-H;M+ACN+2H;M+2ACN+2H;M+2ACN+H;M+2ACN+H Multiple NA;NA;NA;NA;NA;NA 244.0413 203.1 4;4;4;4;4;4 244.0565_46.1 9473700.7 4742231.8 5666540.7 5137712.2 13775517.8 10400817.6 9467725.3 12253221 12814541.4 9697381 8554030.9 8879422.1 10232045.3 15297970.7 10150052.1 9231621.1 12258525.4 17936639.4 14695706.8 11791205.4 8119893.7 13073986.2 9283755.8 10998283.8 11168571.1 6026571.9 6172756.6 8248369.2 16145642.1 10109024.2 13067027.5 14560221.1 7596059.1 8134582 27496261.9 8955123 13153405.7 11829384.4 14911960.8 12365837.5 8269720.5 9863393.5 11234562.7 9194176.4 11442907.9 15960942.3 13306396.9 13510665 5696616.4 6004898.7 5632781.7 4793437.1 9889650.6 10527983.2 11647097.3 11140255.1 8809516.3 10599562.6 9797482.4 12880389.9 16679647.8 24694765 8485069.2 13496687.6 20044728.1 14669360.2 12538179 9117769.1 11686264.7 12694777 18722896 11565720.8 6510928.5 12403833.2 6415438.2 8866707.9 9785815.2 9936022.8 8650362.6 13140271.7 8857247 12859189.5 17118283.2 7489436.3 12552404.3 11711261.2 11560220.7 9706624.6 11765091.5 7643850.8 14179046.7 6790554.8 9771029.1 8857447.2 8635804.4 8941051.3 8676114 4330392 4474995.7 7063919.6 5308619.6 5916819.1 5631289.5 10775133.9 7091863.4 8612927.7 17955134.8 10070148.8 8355223.1 15653334.5 12680671.9 11392107.2 14329713 12195989.4 9906385.5 12171286.3 11410802.9 13202920.6 11276185.2 9973593.1 12672157.5 15885385 13564384.6 4560941.2 10882257.6 9071342.5 28880759 11974565.5 9852199.3 12506029.4 10148945.6 10827467.3 15560799.1 16562339.7 9729962.8 10107351.4 15256519.2 0 10089039.6 8723464.2 12962941.1 10895967.8 11898328.4 10286296 16380229.4 12617375 7864331.2 8464591.6 6434969.2 4780028.3 12172641.6 2103739.7 9891618.3 8986721 8836473.1 13421640.9 9735855.6 10802616.7 8778782.3 15724893 11991351.4 15188735.2 7824687.9 9189179.5 16645435.3 19511070.2 8467208.5 10180332.9 9980813 9565604.9 10848425.3 10700422.9 10136011.3 7612322.9 2208440 12615824.4 10287802.4 17499970.6 11271541.5 13118711.5 9664313.4 11813312.1 9513651.9 10980202.2 18305490.8 15507073.6 15741932.6 10028000 10732998.1 16178173.7 11994894.3 10440054.1 14377946.4 20120079.9 13778574.9 11657823.6 6778729.9 6964806.9 4121508.7 6654966.5 5717613 4455225.6 14920615 9301520.2 12956455.9 16088315.5 9925895.9 15248064.6 11059481.9 6530277.8 8466445.2 7241584.7 10329753.3 19035178.9 12075870.9 10889336.7 12524796.7 12557794.3 5788059.3 10954338.9 9514725.9 10101752.5 5784037.8 6460781 10002125.2 16016408.3 14437078.7 13588675.3 10338839.2 12965523 12796564.5 9908192.1 9261012.1 10344012.9 0 9903639.3 8246392.3 17377617.1 7308261.6 15166399.3 13415630.9 20756077.6 12372151.2 4790111.8 4465141.1 6425634.3 9337834.4 244.0565_46.1 C03494;C05125;C06605 D-Erythritol 4-phosphate;L-Erythritol 1-phosphate;2-(alpha-Hydroxyethyl)thiamine diphosphate;2-Hydroxyethyl-ThPP;Aminoparathion M+ACN+H;M+H+NH4;M+H-H2O Multiple NA;InChIKey=RRUVJGASJONMDY-UHFFFAOYSA-O;InChIKey=XIZOTXGJXSTQDI-UHFFFAOYSA-N 244.0565 46.1 4;4;4 244.0736_50.3 1909612.9 0 0 1780726.3 774092.6 847255.7 868828.7 3230892 1131777 736724 952781.3 1028493 1066289.3 1015128.1 972958.1 869380.9 1139067 760608.3 918988.6 1098369.8 1471344.7 659060.9 739833.8 1169574.3 859011.9 0 0 2168399.6 640469.4 891005.1 1338602.7 2943551.4 2364155.4 0 11686544.2 3044497.6 1090581.9 963115.3 951337.7 939151.8 1774181.1 853461.1 771011.8 985632.8 784032.9 880187.9 823220.7 1157086.4 0 0 0 0 0 0 368898.3 428088.6 573882.3 587034 1021033.7 1708205.3 1833132.2 985345.8 250177.2 555801.9 1656007.6 2783893.1 0 598756.1 1050541.1 674083.9 842065.2 1687349.9 778772.1 539378.6 0 0 1563240.3 852789.8 558764.7 0 693458.6 3101744 7793754.7 4508685.9 0 6527638.4 0 1346414.1 1560544.4 453321.2 0 606058.1 0 516537.1 496353.1 357707.8 512098.6 0 0 0 0 0 0 1163089.1 2151674 1881538.4 0 1358089.8 443814.6 0 1125281 756125 992291.3 1777266.1 461125.5 524160.3 1182418.4 8067915 1425491.8 657130.7 581226.5 733547.7 652957.9 0 358003 447438.9 5458101.1 545646.1 565133.2 425820.7 538011.2 1473766.2 4706140.8 427530.2 1015994.6 1704477.2 0 0 636695.4 280841.6 626841.4 468838.4 3835013.7 541435.4 4045778 4213379.1 0 0 0 0 0 0 1611001.7 0 0 405654.7 683377 4691644.7 3451533.4 859376.4 446556.1 0 709616 563040.7 0 968416.8 934924.9 0 1087781.6 618133.9 0 409475.3 449927.8 0 0 6587180.6 1023427.1 986192.9 337709.4 977076.3 1057272.3 689756.4 0 495252.1 1078346.7 430403.4 528684.4 4616809.9 5742573.1 208276.2 1855776.6 1570430.8 995657.3 1084225.9 596545.1 747450.6 0 0 0 0 0 0 459244.2 2728647.7 2681327.8 550443.5 0 285497 0 781782.2 802114.5 918654.2 0 610278.9 6074373.4 0 0 0 299494.1 2420267.1 1951570.8 0 0 0 380727.4 438603 0 4093508.7 529962.4 1133593.6 0 2650451 240968 366839.2 0 385653.9 1747679.4 6694728.2 800311.2 275948.6 1146289 544721.9 0 0 0 0 204727.3 244.0736_50.3 C03510;C03829;C06712;C07928;C13731 L-Methionine sulfoximine;(2S)-2-Amino-4-(S-methylsufonimidoyl)-butanoic acid;2S5S-Methionine sulfoximine;(R-(RS))-S-(3-Amino-3-carboxypropyl)-S-methylsulphoximide;Fluoren-9-one;9-Fluorenone;Chlorphenesin;NS-102 M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+H;M+H-H2O Multiple InChIKey=SXTAYKAGBXMACB-UHFFFAOYNA-N;NA;NA;InChIKey=MXOAEAUPQDYUQM-UHFFFAOYSA-N;NA 244.0736 50.3 4;4;4;4;4 244.0793_60.4 31344036.3 883769.3 13607284.7 14088427 41458137.6 43045811.8 63868281.5 51816501 49434538 36790912 63883417.3 57340071.3 40856770.1 51696017.4 57508088.2 46204945.8 39874261.8 41681037.7 37362591.8 43063540.3 37140583.7 54792128.1 58335584.8 54377802.9 37780753.6 13962570.6 13971057.2 40615403.2 49557668 43738600.5 43721815.2 42357891.7 33194003.5 46181055.3 46828546.9 48991138.5 33390304.4 41785708.4 54844322.6 38662588.3 35091253 41104545.3 37038117.1 40728472.4 44784910.9 56756288.5 28668948.6 25484957.8 14200003.3 12982264.9 1895531.6 5737442 19716401.7 19456459.5 38418484.4 39540060.6 42031968.4 33449808.9 65195004.4 56386852.4 43863253.9 66764974.6 53084205.9 56064621.7 65380534 49304781.8 35696850 56728925.3 38804428.8 42400495.8 41778481.9 37075664.9 35432644.8 38871586.7 17813047.7 16903545.4 48635792.7 53956916.8 41066200.1 42373089.5 39056309.2 66878635 41017672.7 44826735.8 57748261.5 42022473.3 36063424.9 47226603.2 37145178.1 37799785.8 57316176.1 33247927.2 20272469.2 46952345.3 30190685.4 48410231.3 32855670.3 12554137.7 13733217.7 4540126.3 1752384.3 13012142.4 13055977.1 65988892.7 41331686.6 54651692.3 37692420.8 27992363.1 40272349.2 44127051 58075339 63015850.7 45749165.2 44908531.5 44686864.6 39070287 41916648.6 53585510.8 44928065.1 36203046.8 51047176.7 44913436.7 35518339.7 12687292 39942597.3 35406523.1 26482679 46907902 51257222.2 49933099.8 48678424.1 28990442 32890072.3 40706032.1 31216500.8 58320370.3 51375269.9 22504765.1 48107342.9 43277220.2 49185786.4 35027349.7 45844854.2 41595846.4 37695857.5 71943513.6 23130674.6 18972522.1 2809777.3 2136616 22200500.1 5289583.5 57213173.7 51164734.9 46696929.9 51848734.3 36844328.1 53075095.3 25232349.3 37601305.8 37671120.6 40744793.5 45691747.5 32366745 38599362.7 41990043.7 30720913.7 29437660 57391121 62258697.9 52831064.3 46772928.1 50062925.4 18521486.7 7466173.7 51996282.5 39699748.4 57410151.6 39239419.7 40318151.1 40251047.1 42708824.8 41719747.4 40136924.9 44000119.1 34434853.9 62875646.4 33762387.8 57279026.9 31392427 35805297.7 48315401.9 34345465.3 36566726 48241076.4 51864010.3 17369975.6 17073051 2738758.2 6538204.4 15393839.4 15287317.4 44991850 65228403 54125224.9 59772704 58398427 58031573.3 56651915.1 35501815.8 40054342.7 51126782.4 32233656 52203872.5 40645977 62125574.3 45928368.5 53089362.3 29666027.2 42959987.9 40245982.3 41431783.1 16555345.5 15929206.5 41338325.8 42789360.8 57415069.2 53970155.5 53041558.1 40927215 39463300.9 19357947.2 36365268.7 39826769 22878344.7 32148726.4 34137311.3 55478502.2 35577758.8 35098061.7 47612671 39605419.7 39101151.9 12967653.9 14876755.6 8097071.1 30550199.8 244.0793_60.4 NA;NA;NA;NA;NA;NA;NA (S)-N-3-(34-Methylenedioxyphenyl)-2-(acetylthio)methyl-1-oxoprolylglycine benzyl ester;cis-(Homo)2-aconitate;Isochorismate;Isochorismic acid;Thiamine acetic acid;Thiamin acetic acid;Kalbreclasine;Chorismate;Chorismic acid;(3R4R)-3-(1-Carboxyethenyl)oxy-4-hydroxycyclohexa-15-diene-1-carboxylate;Prephenate;Prephenic acid M+2H;M+ACN+H;M+NH4;M+H-2H2O;M+H+NH4;M+NH4;M+NH4 Multiple NA;NA;NA;NA;NA;NA;NA 244.0793 60.4 4;4;4;4;4;4;4 244.1104_231.1 1116131.8 955524.2 619256.3 709994.1 1081888.9 0 757945.1 876693.2 775325.6 813160.4 0 577840.7 0 522466.1 858524.8 0 1031686.5 1030582.4 894301.4 2372812.7 757225.6 1036582.2 0 697842.1 1255425.1 641793.6 735030.1 1001024.4 2764327.8 1006768.6 875796 775900 776817.5 0 0 732841.5 0 707525.7 0 570783.5 447373.1 0 642528.1 1393949.4 1245615.7 1603139.8 1125675.5 738093.5 0 724636.9 1500552.8 1324145.9 1589540.2 1503650.5 427791.7 958320 572260.9 627653.2 1299528.1 1247211.4 1391231.3 1382321.2 1921083 698998.9 1978962.1 1693125 985090.1 991377.9 1917285.2 2321455.7 656738.5 912346.9 771517.4 1441125.6 1206960.9 1167068.7 839738.6 1419086.7 1116288.1 1195934.5 1031312.8 2061375.1 2007402 730749.9 514028.7 865962.2 508261.3 796598.9 978758.1 499007.3 801015 350398 400717.5 632949 636919 948560 780762.2 461911 404757.5 1086037.9 1137248.1 456213.8 416378.3 1149780 2180339.6 1053139.2 1025522.1 1369541.1 976826.4 1127339.7 1535904.7 1556708.1 2457925.5 1048866.4 704140.2 762680.3 507491.4 433335.1 790365.4 623370.2 656527.7 1131200.2 615305 266670.7 628935.9 496597.3 1867137.5 814857.9 0 714450.7 799433 1220534 1247394.6 882442.3 673669.9 852176.6 0 665475 961927.3 1178119.9 1001835.9 1030805.3 1446962.8 864062.2 973033.5 810573.7 0 673187.7 1901094.7 949234.3 0 0 0 0 633067.7 0 0 596744 346366.1 1548591.1 1096912.2 1039753.3 0 265657.7 446919.1 1242722.1 800818.6 865064.8 775972.1 527823.6 778154.3 665542.5 763539.6 0 0 558047.1 2037223.5 2502235.1 1322916.7 1802622.7 1429306.7 0 0 602587.5 969374.4 647208.9 869097.1 436121.4 1233454.7 1016833.9 0 1139774.3 0 1124745 862539.2 919095.1 0 0 1122693 786421.6 471411.4 479513 1040283.3 865679.3 1347407.6 809572.2 1188959.5 1949450.3 2264569 902309.2 1241635.1 1118437.9 1622766.1 1902725.5 1958062.1 1661233 2210470 1513376 790532.2 966920.2 1472283 1430317.8 499824.2 0 1298994.9 1057687.2 0 1612020.7 763856.4 699727.5 997374.5 649376.7 536978.6 590185.4 0 625177.2 627917.7 1002858.8 807460.9 706945.2 797042.3 610957 675203.2 453945 0 396498.9 520196.3 244.1104_231.1 C01893 Biotin amide M+H Unique InChIKey=XFLVBMBRLSCJAI-ZXFLCMHBSA-N 244.1104 231.1 3 244.1545_31.1 4938204.9 7251896.1 533464.2 533162.1 4894844.1 10530114.1 6024030.6 7673023 10883927.3 5498127.6 2171904.6 12426712.8 5457412.6 11783504.5 11023148.3 4440742.8 5228647.3 7686420.3 9979037.2 4745407.1 3932779.8 8987322.3 3870192.7 3722868 6046116.4 1148944 2172397.8 14221495.9 10853388.8 1618021.8 5792436.8 7165110.3 6160933.1 2259812.1 23112678.2 534720.4 3924501.9 5573270.6 11671356.5 7511849 5064984.6 6499276.9 8898802.2 3161156.8 4573327.7 19108248.3 4889075.7 8097284.3 1919669.9 436946.5 2465096.3 3337787.9 3716124.1 4535062.9 7451828.7 8040272.5 3610414.4 5160914.9 4491136.2 13298961.2 11659556.3 17947761.7 6759620.9 6027605.7 9840325.3 14964787.3 10376530.3 5122880.2 4896048 5475947.5 10889319.3 4457774.6 15547076.8 1501483.1 4458908.2 4337789.6 6423169.6 19067339.9 739796.8 10410754.4 722121.4 15154259.1 4185813.5 4918205.7 8319468.7 10794483.1 8005248.2 2935056 14137051.4 3355206.3 3980530.1 736200.2 3427399 723794.1 6075960.9 2460128.6 3864093 741070 1810252.4 4438164.8 10115877.2 991684.3 817241.4 7199673.3 4477887.4 7704016.4 18334896 8911200.1 3216984.9 12400277.4 18862500.9 3170539.9 11854803.9 6429634.8 6227262.5 3512336.9 7767695 3311831.6 6176788 5773528.5 9776042.8 3556920.5 0 0 6533685.9 1966938.6 2599221.9 1162176.1 0 10468588 10246522.4 5496496.6 12714212.2 4080017.6 5384488.8 7029279.5 6526628.7 1315026.2 8010019.7 2063869.4 11120786.4 7039061.5 7765470.2 6224838.4 13989741 12422441.4 2854886.4 4065596.2 9109204.5 5667178.9 2338713 180160.5 12763509.2 6921881.4 11359540.2 3535173.1 1327285.1 6230893 4260642.1 2439190.2 11802875.5 5143439.7 1033467.6 7408357.5 10590727.8 24610293.2 6465066.8 4215244.2 4609999.2 209292 5769715.6 8998255.4 9273519.2 4120406.9 170640 3573040.4 2111209.8 12767631.3 8457372.3 8181334.3 10814016.7 19864458.3 3179133.6 3782443.3 5329570.2 6977781.8 8559452.7 10056449.9 12713157.4 4901196.4 4052363 7181320.4 7286220.7 5716101.8 7812404.6 7909670.9 5763707.3 2444373.1 3195283.4 5997884.8 1030465 1033233.9 2644100.4 9240307.5 15213757.3 3949085.2 5909844.1 13118469.9 13722440 7131317.2 2515077.9 3596537.7 15717012.2 7342295.9 10168238.8 7553178.8 13948017.9 13268247.4 5369429.1 14864605.4 6665620.5 5675332.6 1257926.3 2385612.6 13276537 6615783.1 15212841.3 7792446.4 5232286.2 8849905.4 5422305.6 6772685.9 5847341.8 6307477 0 3866691.7 11229019 6883657.6 3513132.7 7549693.4 1198452.9 7156145.3 3228023.4 0 0 1690753.3 453013.3 244.1545_31.1 C08176;C08277;C10575;C14566;C17803 Hydrocortisone cypionate;Sebacic acid;Decanedioic acid;Candicine;Ammonium (p-hydroxyphenethyl)trimethyl-;Diethyl adipate;Diethyl hexanedioate;Dimethyl suberate;Octanedioic acid dimethyl M+2H;M+ACN+H;M+ACN+Na;M+ACN+H;M+ACN+H Multiple NA;InChIKey=CXMXRPHRNRROMY-UHFFFAOYSA-N;NA;NA;NA 244.1545 31.1 4;4;4;4;4 244.1908_20.4 2869644 45122548.9 12956698 12332523.2 29196122.6 15584654.1 312968.1 457437.3 582073.7 4303935.9 7086098.8 2991031.2 1641682.9 16403816.8 106495.9 308975.9 1191262.5 6786823.3 2313893.8 1411063.6 2207997.1 2874483 8128921.5 2733894 3913136.8 7360087.2 7549811.1 1274205.3 2268385.9 5055096.9 2389311.9 1323082.9 3634742.1 5569054.1 1858717.9 5215548.6 1978940.6 3993997.3 12063538.7 3272864.3 7532082.4 6080370.5 2148946.3 841051.3 0 15133581.5 2384170.3 3357065 4863377 4368558 3224215.6 4066460.7 3217361 281878.8 4669669.6 6572199.3 15301098.2 50804865.8 7565313.9 261879.1 3313486 3367165.3 6570366 11324205.1 656342.3 3581639 1403901.5 3177679.4 3446854.5 5132351.2 9618226.2 1467412.9 1231815 5036122.1 2207008.4 880349.8 6321492.3 2094462.3 3951807.9 10396703.8 12523800.7 10452607.6 8927377.6 5847993 2950156.5 3318617.7 1375153.5 1428720.1 677946.5 2815133.3 4238122.7 4063888.9 1266006.4 7761599.9 2273334.1 2692779.8 6606669.7 0 3118950.4 6150232.2 4894758.1 1609344.2 1611972 2782875.4 3706265.5 1848081.2 2376796.5 4014729.9 4133362.1 2529580.9 3131038.1 3815539.1 2015798.5 5772981.6 4089766.1 4325825.1 4670090.4 5327025.8 4742746.3 3422044.6 2426241.1 7615362.7 2585331.3 1732545.2 4201672.4 3083694.1 1885777.9 2013015.8 4560847.1 1898008.5 2859026.8 5375050.7 5779538.8 3500108.8 9892425.4 15749766.1 5758296.1 1861418.4 4497355.8 1991036 3447246.7 4809207.1 5356044.1 3957429.8 4312711.3 4040397.4 43178205.8 40974762.9 6827798.8 4461819 21618081.7 19675020.3 28687159.7 10697969.2 0 13458432.4 0 4205922.2 680095.8 99136.5 415480.9 0 4978494.2 14060530.7 6121302.5 89544.5 170234.2 0 8601144.5 1298018.1 5147940.7 7247330.7 231017.4 9440279.8 10348305.1 3742797.8 11343311.2 6471325.2 189958.5 10446514.5 3178122.6 965167.9 0 281163.6 56146.5 477171.7 1636598.3 1941328.8 502519.6 43939.1 962464.7 3486506.9 58479 172613.7 229348 1959465.5 21039967.6 16852332.5 5649520.6 15783133 195030.9 176471.9 791381.8 35714092.4 12229001.7 3859201.7 90175.9 397972.8 13589458.3 1910401.4 16334261.7 143549.2 2183764.1 1639111.2 141483.4 118472.8 0 0 5572852.7 0 0 1799293 10652315.6 14245858.7 2899081.4 95576.3 8428333.5 489424 4830630 13840124.8 464555.1 11937525.4 9125882.9 2630391.5 399079.9 620894.5 4325569.3 91189.5 6421228.3 2573206.8 1554866.2 7844315.8 1310696.1 8771923.4 10265638.1 7894798.9 7900082.5 244.1908_20.4 C02290;C06850 L-Carnitinamide;Bethanechol M+2ACN+H;M+2ACN+H Multiple NA;InChIKey=NZUPCNDJBJXXRF-UHFFFAOYSA-O 244.1908 20.4 4;4 244.1908_223.9 1021708 843424.5 728451.3 1556859.5 933653.3 1377707.9 1007860.2 1200696.8 693703.5 631679.1 1343093.7 678040.7 361556.3 1180076 907713.3 458378.3 614367.5 844654.7 997831 755911.6 1120490.3 676555.3 1262361.8 1005116.4 702164.7 928395.1 1169980.6 871967 709404.9 1159618.6 893919.2 1017723.9 1006261.8 619382.6 847258.2 888954.3 1455445.1 957872.6 1032061.2 989124.1 845491.1 998407.6 332935.9 1308663.4 935675.6 841956.1 863960.8 908515.3 1027752.7 629799.3 1274230.5 598363.9 1622938.7 945321 897046.5 756418 926728 1071364 1383999.6 1213650.2 814151.5 1022409.3 948718.5 929233.5 1091091.4 714562.6 1458481.9 829297.7 1246193.9 1193722.8 726873 750880 870575 681558.4 942270.6 774611.6 372987.4 630833.5 552531.7 990838.3 1131844.5 651964.3 972623 1374173.7 730710.5 998031.2 582526.5 538062.1 586294.3 787385.5 957155.6 895798.9 972689.1 1342653.5 1142633.5 863180.7 868470.6 1068169 926383.4 1169878 845571.9 1143491.8 839305 677729.1 1277150.4 1372294.4 534223.7 484602.1 1157112.7 1253092.3 846853.7 928908.4 1005587.1 1069155.4 530289.2 739433 1298806.5 1031561.8 465103.7 796610.8 954816.2 833300.6 843727.5 918578.3 409884.2 796679.7 652787.5 1025282 976303 1028891.5 1066083.9 748077.3 1210503.1 1179067.8 747853.3 706540.9 837537.8 708922.2 1417877.6 1140682.1 776415.8 813473.9 1634873.3 710919.1 1042016.2 1007073.5 882451.8 840907.2 1062918.1 696509.9 855101.2 956159.5 675486.9 1007241.8 937335.6 1286001.3 961266.7 672320.7 1510236.4 616235.4 1248639.8 973847.1 982679.2 1307859.1 1108099.5 707894.8 1182684.5 946370.5 952168.6 642699.3 803078.9 732263.5 535569 945769.8 744495 661633.3 533706.5 1234511.5 1427973.3 818394.8 811013.7 548779.1 791837.5 1080333.9 853671.2 1114994.4 841116.5 992988.7 924188.4 517057.6 406680.8 1004108.6 441113.1 822191.8 1111834 1317613.1 1243019.2 745871 1270678.4 1128230 1079387.6 604630.6 1175036.3 1510325 566697.8 567507.9 1122035.2 724150.4 618091.3 1052364.5 824029.8 1202595 942398.4 735918.4 702883.5 763317.2 472193 1132191 983262.2 874640.1 1043835.5 811102.6 1008996.8 1394861.5 564650.6 915189.6 978390.1 1304624.7 1230491.4 1102750.6 1273997.4 1061412.7 829578.9 1376356.1 655847 900027.3 1026694.1 713896.2 579012.6 665524.5 1029459.9 963865.8 874637 557780.6 633840.9 1050443.3 544218.6 244.1908_223.9 C02290;C06850 L-Carnitinamide;Bethanechol M+2ACN+H;M+2ACN+H Multiple NA;InChIKey=NZUPCNDJBJXXRF-UHFFFAOYSA-O 244.1908 223.9 4;4 244.2636_23.8 23818031.1 19360859.7 8630338.1 9248693.2 24850535.3 28572149 23626393.4 17301511.7 25388033.8 19376079 13855509.8 15906057.2 31042975.1 21561403.6 11762029 14644546.4 16550374.3 19356230.8 21006857.5 20531438.8 21043421.8 19212984.6 18314388 19678666.7 20214149.6 11235445.8 9183530.1 16553024.2 21366511.6 19198001.6 24046174.9 22132216.5 10204462.3 15295714.4 28707951.9 18344126.4 19594754.1 22761571.8 24988365.7 18697568.8 15644913.3 14349907.3 23197561.9 22069238.9 19845348.6 25098913.3 17076557.3 12649299.7 10052499.9 10456161 20010061.7 16329286.7 8363867.4 8406909.4 23803484.4 21028961 23748409.8 24421970.5 24882697.6 23569367.6 25895222.9 23809468.1 22154273.9 20982050.3 16287137.8 22416323.5 18427450 20649591.1 19210896.6 22455517.1 22808729.4 23293305.6 19834343.2 18747550.8 10872100.6 11857518.8 17581024.9 16791623.4 12727459.2 14688841.2 12989865.5 13239819.4 21508527.2 18100313.2 17139661.9 16962701.5 15799449.4 16247801.2 15925861.2 14763128.6 21568597.2 17010725.4 18553523.6 21264296.9 20607119.2 25301433.4 18721854.7 12884148.8 10785112 8930180.6 15606142.3 10355334.6 9593126.7 21598684 18105603 16933640.4 19000826.4 19094370 19341781.6 21793257.8 23103775.1 18175120.3 18326978.2 18938770.1 16551717.3 17056893 14743271.1 15229345 15617458.8 15350967.9 16475857.1 18709429.5 21029732.8 8613123.1 19665679.4 16356903.1 33318976.8 16492166.9 18592769.3 13321296.4 15711133.4 15861881.7 24277701 19852054.6 21169390.7 26435632.9 26849928 0 21152795.8 19016922.8 20876693.8 21221087 17015709.8 22573910.9 25859681.4 20091963.3 4893104.7 6992350.7 13203732.5 16367826.1 7866264.5 6376081.1 26700506.2 24448018 21721382.8 21185904.5 20593883.9 18329865.3 16118360.1 21507317 19523540.3 18703680.7 17602757.2 21460010.9 20665847.5 29635984 30539950.9 23688736.1 20270048.4 21039439 19542578 20186173.9 19056028.4 11089962.9 5050307.3 23749602.3 23021151.4 26366787 26405255.7 19762135.4 20657199.7 20665530.3 27815242.3 20430549.7 21377157 18805717.3 27060209.6 26526162.2 24516458.5 21208773.1 23576339.4 28127638.5 23415288.5 22042117.5 25131339.5 21403601 13542175.2 15790791.3 15019717.9 19340388.8 13554241.2 13513828.7 24371783.9 24109064.4 24265195.6 28489415.7 24761733.3 24525763.9 21928336.2 23412421.7 20605006.6 19875833 21487783.2 22004128.5 24540349.5 24362581.4 23741887.7 28057181.8 30195800.6 25365889.5 24741712.3 23805382.7 8424193.2 9866753.7 20436353.6 18942068.9 17834847.2 21689438.7 25335412.4 25422404.4 24575253.2 23481784.6 28856333.7 24720634.1 0 26345874.4 20646300.8 22312855.7 16313751.7 23192089.7 24675130 23454373.6 19005918.9 9694646.5 9691516.4 8888529.4 16791688.4 244.2636_23.8 C01948 Pentadecanal M+NH4 Unique InChIKey=XGQJZNCFDLXSIJ-UHFFFAOYSA-N 244.2636 23.8 4 244.6118_233 888864.3 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 247387.3 0 232955.9 0 0 0 0 0 0 0 0 0 0 0 1363072.7 192244.7 0 451614.8 0 0 0 0 0 0 0 0 0 329682.3 1033036.3 549844.7 319357.3 139710.4 248111.3 271644.3 344066.9 1595009 216887.1 280083.9 298359.9 346573.1 401042.2 426487.2 0 266362.5 606431.3 351596.2 0 0 0 301372.4 356241.4 259072.6 350129.7 417799.3 380493.4 1896261 854878.6 355246.2 867562.3 224913.3 490970.9 1580658.6 0 0 0 0 139232.3 291222.8 736206.8 0 0 0 0 0 0 265689.2 335110.8 350398.3 806942.8 263026.3 230764.9 240176.9 285100.6 319153.9 470700.7 204084.8 373074.8 248611.1 615643.1 1097099.7 415957.3 0 0 1069739.1 0 0 0 331176.6 343478.9 115326.1 0 2101734.4 790220.6 217397.3 392458.5 279757.3 477380.6 819019.3 0 0 201701 254961.1 420458.3 444612 1210135.8 870899.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192116.7 0 0 0 215063.1 0 400183.7 0 0 0 0 0 0 0 0 0 977495.5 0 1457105.4 0 0 0 0 0 0 0 0 494218.2 0 0 220352.3 0 0 0 0 0 0 0 0 0 0 0 211101.1 154873.5 0 375437.3 375866.7 443118.7 1370603 354633.8 196692.1 405712.4 389358.8 378310.9 357710.2 436839 289584.2 0 0 339978.8 425150.8 0 0 273171.7 501080.9 0 338604.6 0 405158.4 236134.6 993051.3 1980299.9 0 0 0 1245941.4 1017013.9 212669.8 437905.3 240499.5 0 0 0 0 0 0 244.6118_233 C12200 (-)-6-Acetonyldihydrochelerythrine;6-Acetonyl-56-dihydrochelerythrine M+2ACN+2H Unique NA 244.6118 233 4 244.6632_72.1 0 5555798 16754545.6 14102571.4 0 0 0 0 0 0 0 0 0 0 11404988.9 0 0 0 0 0 0 0 0 0 0 18772973.5 19706737.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15862584.2 13981976.8 7889152.2 3726162 23509280 23545676.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29513160.1 26411962.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18193965.2 9762028.2 2260484.3 4876731 20814557.2 18789131.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24270067.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 35889184.7 26243409.1 5117128.2 3907388.6 24839547.6 6534438.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20572387.7 6666264.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19588632.7 14404330.7 3755020.7 2038953.4 23477718.8 24016080.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21568179 21627599.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9464018.9 13266862.7 939842.4 0 244.6632_72.1 C17708 Fortimicin A;Astromicin M+2ACN+2H Unique NA 244.6632 72.1 4 244.7866_55.5 6156115.2 73079023.1 42228279.9 40548697.8 6231292 5228260 4172189.8 6950610.1 8904648.4 7090647.3 3961980.3 5573866.1 3054316.9 5849121.9 4103956.6 5079045 6765084.8 7566140.8 7842192.3 9730767 7946042.1 7395042.3 5708694.5 3188575.1 7729791.1 44112646.3 46109031.3 20269264.6 5896482.5 6437390.9 5752192.9 6744428.3 9347697.5 5048812.4 11188668.2 3402648.7 7070444.8 8810492.8 8022854.7 5957541.3 2767161.2 5524391.3 6534622.9 7605524.2 7420404.5 5544276.2 8728735.1 5373755.5 41442205.8 44974493.7 63558197 61420211.8 46264555.8 54918002.2 3802093 4376064.4 6431548.1 8898630.9 4340068.9 4170829 5329074.3 6664995.3 6946702.6 2718852.9 5266405.1 9005134.3 7027543.4 5030973.3 3929174.7 5908965.8 3992318.7 7794102.1 6515444.4 3719771.9 43478135.8 46686949.2 5629131.3 5962476.5 5492309.8 5905411.1 6469507.1 6306407 13010657.3 5090723.1 4032618 7681020.4 5872497.5 2770160 9000045.2 9166661.1 5725510.3 5510344.4 18333061.2 3516154.5 6846372.3 7761172.2 8463639.5 41124629 41094394.5 61887517.6 63493027.9 41487398.5 42829587.8 6191221.8 5690495.5 5547217.4 7305547.7 9652017.4 4156938.1 6627511 5513263.3 6238136.6 6655799.9 7207223.1 7964638.6 8239958.3 6903057.5 3419546.6 9449892.4 6546500 5322728.8 8001723 6404727.4 40887414 7656912.6 6287297.8 10854556 7761399.7 6594993 7148188.7 6710933.5 8367054.5 9448724.4 7331106.1 8316636.2 3003072.7 6160425.4 7226562.3 6162869.3 5107609 8509935 6562733.3 8434318 6905432.8 11051903.5 8133520.7 46163593 49007542.9 78768479.2 59137480.3 40317731.2 45212313.8 5830149.5 5100363.5 10833068.9 5314261.9 5145947.5 4599580.9 9189559.8 6093529.6 6628872.4 5985960.8 3327016 5362394.5 5017207.2 12139474 7690420.5 8626935.7 6300486 2395048.5 4341123.9 5281218.5 5072803.4 42903907 46460289.1 4738889.7 6217723.3 7363827.2 7513135.4 6694040.9 7227686.7 8980185.9 5553376.4 6524350.6 8828948.5 8465643.4 6634856.2 8154374.6 6581395.8 7093460.3 8008287.8 4629130.2 7451669.6 9693345.1 7978401 7396211.8 61822980.5 43087561 62852631 63756483.1 44752756 43133641.4 7205432.7 3161946.2 6195923.2 3881511.1 4682175.2 5759265 6954667.3 5037774.9 9092394.7 3630022.7 10713098.6 7609001.6 8539711 5508927.4 6881717.5 3037367.7 6224944.5 8723092.3 7187892.2 7076330.6 44513947 43691399.8 5198431 8596484.6 6718238.6 3887225.2 4803505.7 6752373 1872063.5 22152287.6 7566107.9 5963553 239435.1 6887015 7135758.7 9137307.3 6947908.2 6517096.2 5126818.9 4524434.3 6823108.7 44357809.5 40995361.1 63819797.9 4798805.8 244.7866_55.5 - - - - - 244.7866 55.5 4 244.9235_63.3 0 6444264.5 4737795.5 5501362.2 2932184.3 0 0 0 1314538.2 0 0 820830.6 0 0 5207040.5 0 0 0 0 1234712.1 0 0 0 0 0 4284423.7 4495269.6 1405851.8 1291046.9 0 0 0 0 0 0 2828562.4 2654733.7 3477006.2 0 0 0 0 0 748502.7 0 4657865.1 1929040.4 1286797.3 3660412.9 5666403.4 6779141.2 8828474.5 4504592.2 4819551.4 0 0 0 1445888.4 0 0 0 0 1498137.7 1324420 0 2555201.1 0 2559645.3 0 1009155.9 2358290.6 2195319.4 0 0 4804630.5 4420812.8 0 0 0 0 0 0 1482272.4 2553560 0 0 0 0 0 2133698.7 0 0 2035309.5 0 2358756 3637128.6 1995210.2 4196298.6 4099272 7583228 5640253.8 5270001.3 4219398.6 3359037.7 0 0 1675297.6 3017140.4 0 0 0 0 0 0 1792747.9 2278832.9 2708770 0 0 0 0 0 1337434.8 4671888.3 0 2371550.1 2080157.2 1435646.9 752049.7 1620638.5 0 3160561.9 0 2333514.5 5041978.5 2440046.4 1466941.6 0 0 1618933 0 2803996.1 2908743.2 0 0 0 5607923.1 6069237.3 9495551.5 6176443.7 8444929.7 3167934.2 1947321.2 0 2492123.2 0 2967458.5 1404018.1 0 0 2922809.3 1231779.6 2261801.5 3667547.7 0 2531467.2 2151542.2 3001220.9 0 0 2113847.5 0 2295849.3 4874745.2 5208328.9 0 2029956.2 0 1521162.1 0 2169383.9 0 4440387.1 0 3821524.1 0 1823960.3 1489183.9 2027574.5 2720725.9 4102277.9 3027770.9 1778657.4 1696072.4 1194826.2 0 6763256 4529251.7 9159577.1 8108960.2 6315186.8 3477159.1 2792383.2 0 0 4614756.1 2080667.7 2779362.9 2122683.6 1956442.9 3383706.2 2595368 1886861.1 1340854.5 1472311.2 2901091.4 0 0 1996351.9 4446647.4 1965816.2 0 4453717.9 6043266.9 1650921.2 2297544.9 6799105.4 3454358.4 0 2110957.3 0 1378286.9 4254831.5 0 0 1111645.9 0 0 0 2385102.5 4360768.6 0 757149.5 4713633.9 3661107 7219208.3 0 244.9235_63.3 C14708 Bromodichloromethane M+2ACN+H Unique NA 244.9235 63.3 4 244.9472_59.2 0 10657330.8 3965632.2 3567896.3 505907.6 0 0 0 0 1094936.6 0 1695397.9 0 0 0 0 2169436.2 0 0 0 0 0 0 0 0 4673001.5 5119215 1174304 525299.4 0 0 0 0 0 0 0 0 863088.9 0 0 0 994918.8 0 2754961.3 2521126.1 391502.9 3631756.6 2370405.2 4319098.2 5268595.1 11640969.3 10535740 5063774.4 3999640.5 0 0 1792718.4 3049010.8 0 0 0 0 0 0 0 0 0 0 0 0 0 329559 0 0 4190068.4 4820118.1 0 1791763.4 0 0 1779003.2 0 0 0 0 0 0 0 0 655853.8 0 0 1109943.6 0 0 4857710.5 483407 5866006.3 5217243.5 10259561.9 12027068.9 4804007.6 5865563.6 2786074 0 0 583824.9 939174.5 0 0 0 0 0 0 3574069.7 1310416.5 1779762.6 0 5414495.8 0 0 0 627307 4654740.9 0 2778957.1 0 3624448.1 549628 580096.1 0 685766.9 0 0 1197089.7 0 2984368.2 0 0 0 0 658328.1 2303741 0 1315315.7 0 3916594 4080935.1 11610710.7 12057923.4 4325969.7 5300951.8 1245486.8 0 0 0 0 1840018.5 1419567.1 0 792699.9 0 2579004.8 0 0 0 1019034.2 0 0 0 2498713.4 0 482121.4 4816140.7 5628540.3 0 967067.2 0 1043015.2 0 2941288.2 1690015.7 0 0 2088511.6 1530180.4 4050691.8 922325.2 3162952.9 452876.9 1835537.7 5364262.2 3284801.2 1762256 4880439.1 627812.5 4063409.3 3736314.7 13309373.4 12763710.5 5308604.6 4931966.2 625957.7 0 0 984100.4 0 368374.4 218268 0 815186.8 0 1516637.6 5964931.9 2689557.5 0 4684766.7 2363165.9 3703888.6 0 328543.2 2227758.5 4722296.3 5070374.7 2902802.3 3641660.9 0 0 0 1670766.7 1565508.4 2818525.8 4105339.7 0 0 1768451.1 0 0 1326601.3 0 0 0 166676.6 4866258.3 4677582.7 11801152 0 244.9472_59.2 - - - - - 244.9472 59.2 4 244.9576_96.6 1501567.9 17494639.4 8702986.8 15781198.2 3344149 9450446.1 5410145.1 7209137.7 5475851.2 6314040.2 4139459 3116213.9 2160267.1 2740940.9 7923969.2 7210671.5 7170410.1 5909834.4 5485678.7 9597157.9 9781219.7 3337016.3 4474938.3 14001110.1 4412811.4 17840947.4 12231546.1 4953138.6 2794190.4 4845910.4 5769629.1 4494560.2 2099725 7179610 9113822.4 4561791.6 4893080.4 6431215.4 4104972.4 7099544.5 7710836.9 9261029.6 6764463 9917235.6 4448159.5 4772776.4 7123879.1 3723184.5 10807106.2 19210762.6 17902043.9 31535652.3 10710471.1 9968395.1 4421199.2 7743929.1 3880289.6 4350682.9 4973653.9 5421673.7 6170475.1 5039301.5 6047927.7 5312307.4 9098542.5 9093851.7 9982954.9 7334222.8 6841067.8 8089684.2 5502646.4 7162584.2 4398464 5021620.1 15377893.9 11947646 8737457.2 5333902.1 4477253.8 5530023.4 7806436.6 12437614.7 11917065 5018289.5 3976249.2 4491126.7 5739762.2 6852214.7 4284483.7 3805240.9 11987419.6 8579372.3 3343364.9 5272168.2 5910333.3 7041396.8 4669801.3 9098421.5 10019071.3 17004577.3 20035785.8 16263191.1 15557683.6 4722306.5 5183382.2 5654443.8 9239774 3198619.9 8769374.1 7640443.8 8428902.8 6404816.9 6760083.9 5945206.8 10584457.9 3567868.3 10060286.1 4538562.2 4406890.2 5479438.4 5327428.6 10037013 5206272.7 12333158.5 4939305 4409438.1 18444410.2 10064480.3 6508585.3 5791537.9 3462685.6 4596274.7 4278674.2 6672283.1 2343908.1 5447927.1 6643998.1 0 5425291.2 6882896.8 5048371.3 3580128.3 6987459.9 3659531.4 5931345.7 9454477.4 18327020.5 19323993.9 3246622.2 9733915.4 16718037.9 5079011.6 8192863.9 2184294.5 7647215.4 3631774.4 5083675.6 6486604.4 5353113.8 5221704.5 5941873.4 8048556.5 4404195.6 5357812.5 8399927 10944267.1 8756191 5862160.7 9989901.4 7842119.5 5519230 7435821.8 5078262.8 16827123.3 2955569.1 4185055.4 7275959.2 4914590.2 5371774.6 7051317.7 9094131.2 6443378.7 4120982.4 3098805.8 3190303.4 8360321.9 5482609.4 1912509.7 6699972.2 5046436.3 3983882.8 6450994.4 3914901.9 6320747.3 6113778.9 6418833.6 24858306.9 18151777.2 16002711 16869995.6 14791671 18616302.3 6348767 10830937.8 8947931.3 9735678.8 13298360.7 10046733.7 11108976.7 3498035.6 2305789.3 7158610.2 3688261.3 4114486.6 6707589.6 6511324.3 5161663.3 8807639.8 3074003 7497982.9 5008969 7235607.9 19579531.4 13620352.3 5724838.7 4461524.8 7188676.8 4910330.1 3543015 3762723.6 4274317.7 7538048.8 2986046.4 7789749.9 0 2777819.6 4650982.6 7671704.2 3724804.7 4263702 3078938.2 5319058.9 3509960.3 5846128.2 10034876 11623496.7 3411069.8 244.9576_96.6 C14352 6-Bromo-2-naphthol M+Na Unique NA 244.9576 96.6 4 244.9994_49.1 7789761.1 2717302.7 1243636.1 1343814.4 1979035.2 4056471.2 1707806.8 1093308.5 1252777.5 273077.3 0 964323.2 2263141.9 363574.7 427563.9 4169314.5 1774333.8 6284558 2897402 0 7520089.6 3497873.2 4958470.7 0 884833.5 0 0 1342220.6 1966047.7 3783584.9 3738855.3 2177358.6 3854255.1 3059707.9 568438.9 522130.6 2819600.6 702332.2 858156.2 4249094.3 735365.1 1321866.2 4201037.5 2129862 6363704.4 1748989.4 4057554.5 1883326.1 3269214 1333102.8 2622415.3 1278636.9 1390022.7 845477.3 0 1073910.4 2700590.1 5894148.3 3209381.5 5282737.9 4971314.5 9624508.5 1412880.3 5889405.1 1465290.6 3725223.4 1191973.6 3181627.4 2212897.5 2962999.2 617243.8 0 1371201.3 7274876.7 1013439 726527.8 5555144.5 958464.9 1314367.9 3896448 1546910.4 978915.5 4276928.1 0 817201.7 0 2500803 3080020.7 1802157.6 1876696.5 2694790.6 3631924.3 639414 2050890.4 758128.3 678583.9 4437481.7 1614948.2 1688949.7 1735187.8 3936223.1 1727824.3 4869635.1 1774973.1 1788862.3 0 5208231.9 1709043.8 0 1884095.6 3048798.7 4432307.8 4245631 2526205.8 2165407.5 4291473.2 2126997.9 1697637.2 0 1177640.9 2834649.8 2274849.4 1501008.4 1401009.8 3344739.2 2258902.5 13282901.4 1317749.9 3039021.4 2516678.1 874486.1 2140648.5 0 4135323.9 906628.1 0 4208884.9 0 0 1503358.8 2425861.7 3055441.8 2099859.3 0 1688378.5 1715642.5 1165664.1 1920928.2 4905876.6 3557662.6 1039240.9 766445.3 0 0 2238015.1 838707.1 2323597 1079453.7 9676292.8 1349625.9 4084364.6 0 4266641.1 1555440.3 3932756.3 1275304.2 6616389.5 4347787.4 0 2054478.6 2988216.8 4712367.2 2489190 2178468.1 3334451.8 295634.4 5800580.7 0 0 1401470 3915687.9 2717698.3 4347700.8 3400857.4 2576837.2 3165702.7 359586.1 1689247.2 0 666882.1 596322.3 1326704.8 789799.1 1862394.2 395965.7 417789.9 0 0 4290117.8 9000556.7 1895891.5 4854598.3 427686.9 922201.9 2466066.9 0 1291865.7 1513446.4 5221989.3 1133306.9 3099950.4 3390401.1 0 2386338.7 1813013.6 6450824 0 2763318.2 0 5481566.7 1583847 1477392.1 0 0 2077991.3 0 4532782.5 1922021.9 925844.3 1157200.3 0 0 292014.9 694513.1 0 3382114.2 1023127.7 2093258.5 1166729.6 1132406.8 1090543.2 1574320.8 1107125.2 4497473.9 3396463.4 4093677.5 0 244.9994_49.1 - - - - - 244.9994 49.1 4 245.034_206.7 55826774.8 23165619.9 22770820.8 22936721.5 37159948.4 16158922.8 12129175.4 12856125.4 11121211.6 16399695.7 17460169.6 17338149.4 15356501.6 16301089.3 12408705.7 14201335.2 13439617.3 12160427.6 15978181.2 17164904.4 16239537.2 13461596.7 18491981.4 14124968.3 13794202.8 13999318.1 13960722.2 19962704.8 21306641.3 19579413.7 12739640 13721708.4 15554172.1 11859480 15460599.3 13074121.7 13828541.3 15598220.9 10720818.4 13465292 24677349.7 10942264.2 14209508.1 25335936.4 31313407 30603133.3 33927978.1 26695633.6 14677857.3 14348946.2 49665204.6 38450439.7 39562121.8 39918165.1 13098050.7 12602295.9 12848131.8 10605815.2 22589405.6 24699717.4 17704876.3 23943480 33461404.7 11704741.3 17047837.4 25923493.3 20847696 26499907.2 33196408.2 30632310.7 13554858.9 11199871 24276720.5 22116287.7 29377942.5 29630213.1 21632486 34985664.7 23471755.7 22521893.5 25216600 34449653.5 37699743.9 20199473.1 15602079.8 16528924.8 12031454.9 11413193.4 19444011.2 8777570.6 8982412.5 19840226 6319256.7 15505926.4 15285585.6 19297815.1 8669043.7 15570647.5 15383352.8 29621431.3 33735214.2 18457511.1 17908057.7 16187507.2 23089137.6 25535099.1 29512916.1 20451502.5 14056558.7 15280113.8 23875304.4 19956956.8 9713962.3 17537884.6 36721145.9 21305376.5 16042314.1 18101385.4 11573217.4 11350882 14266013.8 20170536.1 10327514.9 18199622.1 17144241.3 16470093.2 23344589.1 14112224.8 15254006.1 15809572.3 18220846.7 18457690.3 17521992.3 17072476.2 20217082.9 7560232.3 7665998.3 0 8719915.6 27701455.8 14905821.1 8175270.8 12117687.2 10387104.8 10925508.3 4952738.6 21952819.3 22210935.3 55756053.8 35090139.3 47473364 5996338.7 7784184.3 12513770.7 16663976 4415246.1 10593611.7 13948274.3 11962507.4 8995759 16534803.7 6944132 16526156.7 9399944.2 9945421.6 19110636.9 21696292.7 24861453.7 13122998.7 13413666.5 22486312.6 7894434 16093195.8 19312485.4 5716122.6 21701274.5 34871625.2 20330488 14779134.4 30975446.9 33821804.4 21245824.7 13556130.2 23309301.2 22664334.6 21507853.1 18389131.1 18829144.8 42544335.8 24054987.1 19764725.6 27739635.5 25538066.6 19128743.7 14925710.8 23706973 17121472.7 13002585.9 20467688.3 31142467.6 20266284.5 19910484.4 24975969.9 12534585.9 25222234.9 24304205.4 24919633.5 21405099.8 26622462.3 46292489.6 25523241.9 22932462.2 24402561.7 26151617.7 23786507.9 28732470.3 14386309.6 13485134.7 18564959.2 16401447.5 31583903.2 19859354.2 19223098.7 25665852 31074038.7 14475639.4 32573299.6 19699567.5 12624675.9 20653873.8 8852156.5 9085747.4 14485235.5 13900768.6 0 17220926 9176683.7 14090228.5 19462392.7 0 10717852.8 7061520.2 15209482 12109026.7 10516348.4 17197223.8 21255715.1 245.034_206.7 C07668 Apraclonidine M+H Unique InChIKey=IEJXVRYNEISIKR-UHFFFAOYSA-N 245.034 206.7 3 245.0368_98.7 9989953.8 0 1049212.3 1068354.3 0 976927.7 759546.8 580541.6 0 664696.1 0 0 815169.8 731333.6 1130951.4 782337.6 698745.4 756359.3 0 0 630688.8 563507.4 878875.3 834986.9 754846.7 732266.4 0 759119.6 0 720354.2 692681.1 837052.3 755727.2 662933.6 1108672.9 747101.5 789781 763577.5 0 1088229.7 1121777.1 826245.3 1061488.2 1529172.2 1341990.9 1439552.7 1332653.6 1656997.8 1096620.4 1238987.3 2339495.1 4901544.7 0 3112685.5 422656.8 680365.4 927640.2 322705.7 1338083.5 553154.2 1207015.8 800528.2 1581201.5 426862.2 1461481.1 1243593.2 691942.4 683100.7 1366775.5 1666125.3 0 0 790630.3 693195.2 3889021 3682361.6 1039093.1 1827206 952685.4 1042775.6 0 1449828.2 3894936 920731.9 771916 673504.2 505391 881646.3 773658 173745.7 1017620.1 325967.2 0 712525.9 917014.4 852460.5 699127.1 1298171.3 406995.7 2470329.2 2230141.6 2246074.2 725007.9 153880.9 745647.6 554815.1 1096659 495487.7 1189744.1 1616335.3 1114886 1264298.4 454080.7 915718.6 1535725 877449.6 608287.5 437986.8 552719.9 502306.8 1014561.6 1024998.7 219279.8 934181.6 1154922.5 697700.6 4485311.8 292100 529983.8 553593.8 275500.8 530228.7 1226899.2 759584.3 1386243 459024.5 637249 0 55846.9 1943200.9 1007969.4 618578.7 1156813.3 886000.4 1139024.9 1818078.5 3736514.5 2189554 6841372 2587377.4 3730464.1 0 0 62562.7 1687199.9 0 0 560881.5 981237.9 1276832 1851507.1 1795181.1 686163.1 760461.4 924411.4 2211399.1 658865 660882.7 0 1162935.4 1125410.4 701932.5 384944.4 4478906.8 0 1080839 944368.6 776204 461995.2 1518022.7 1228359.9 1130541.1 567029.1 1459671.4 1515935.1 735786 802015.8 612752.3 1106690 830920.8 711082.7 1390259.6 639259.8 537246.9 365119.2 552582.8 3381591 2930625.4 296908.7 1570743.2 1192740.3 1223086.1 968504 978929.8 953981.8 996444 999519.1 853370.1 931973 972333.6 1043302.2 1050033.8 749147.1 1001184.2 1049082.8 1053635.8 851592.4 1028528.4 950710.1 891933.8 981521.1 975549.2 1512664.9 1252424.9 1105060.3 994103.8 1050996.6 1015944.4 1086634.5 955680.5 1018407.2 810516.4 848702.7 937346.1 0 1010776.7 918723 910359.4 901903.4 903088.4 806662.9 847561.2 910598 947461.4 0 1230614.2 11140965.7 245.0368_98.7 C07668 Apraclonidine M+H Unique InChIKey=IEJXVRYNEISIKR-UHFFFAOYSA-N 245.0368 98.7 3 245.042_201.9 2612002.1 1261741.5 1203200 1343485.1 2320436.1 0 726802 0 0 658446.7 613420.3 919578.6 816547.2 794732.7 0 0 815091.7 0 656971.2 922309.8 918752.4 0 975944.7 906828.5 876524.9 592150.5 871902.9 1064244.3 1238164.2 918868.6 647166.8 0 661134.4 712995.6 897203.2 727153.1 0 673851 0 0 1418423.9 0 691546.1 2030993.6 1815111 1696904.2 2078965.9 1522384.2 537905.3 920610.6 3594490.5 2977609.5 2341184.7 2565677.4 916432.7 781395.3 773179.5 976928.1 1018017.5 1407565.6 899442.5 1350440.8 2070340.7 739261.2 930682.6 1708060.7 1251407.1 1473380.1 2345870.5 1875386.9 621140.8 581700.9 1440797.3 1201625.3 1706019.5 1772186.4 1251042.7 2379454.8 1450190 1361202 1920719.9 2565662.4 2628240.8 1086538 808685.7 850630.6 679624.4 856887.4 1151408.9 517834.5 855219.5 1232737.6 330708.6 790638.5 985408.6 1078079.5 754299.9 764672.6 859368.7 2045941.9 1972143.4 787142.2 1033070.5 807822.5 1402128.1 1376494.2 1675225.7 1092060.9 1082712.8 1208846.6 1303636.6 1114696 530721.4 787656.5 2516866.5 1182138.4 1155879 683370.1 0 447263.1 624787.5 1043239.2 0 901868.3 792363.1 840474.1 1566292.6 708373.3 575821.4 831077.8 1088177.9 1028545.6 949667.6 791098.4 1044731.5 0 0 0 0 2381606.4 611277.1 0 881133.9 448043 367557.6 393410.7 1216735.6 1117972.2 3533840.8 2460657.4 3488408.1 0 0 349608 1503149 0 0 659272.1 608160.6 1100252.2 869269.8 723656.1 1001331.6 0 0 916857.9 1078639.9 1125977 0 1024952.1 1196433.8 732660.8 884530.6 1559331.5 0 1511391.1 2186879.9 0 722415 1879619.2 1968183.6 1390577 999168.5 1061016.9 1385469.6 1357885 853425.8 923401.5 2755559.8 1207058.5 1138044.7 1382748.3 1195835.9 728006 750106.3 1244877 482529.1 248453.4 759820 2165582.8 1016199.2 1147660.9 1522178.7 734176.9 1419365.6 1272584 1710106.7 1182564.4 1599632.6 3349200 1536731.6 1250648.8 1388467.9 1672513 1313585.8 2042742.9 824301.5 822070.7 1281298.7 914601.7 2007400.6 1092328.3 918885.7 1581113.7 2056086.3 724851.7 2455581.9 954720 488789 1078507.6 563658 0 670303.9 765508.9 0 894766.5 366118.7 775951.6 1102495.1 889880.1 530138.8 296036.6 709165.1 504639.5 633246.5 826354.3 1026118.2 245.042_201.9 C01099;C01131;C02985;C06369;C18741 L-Fuculose 1-phosphate;L-Rhamnulose 1-phosphate;L-Fucose 1-phosphate;6-Deoxy-L-galactose 1-phosphate;beta-L-Fucose 1-phosphate;2-Deoxy-D-glucose 6-phosphate;MCPA-thioethyl M+H;M+H;M+H;M+H;M+H Multiple NA;NA;InChIKey=PTVXQARCLQPGIR-DHVFOXMCSA-N;NA;NA 245.042 201.9 3;3;3;3;3 245.0444_71.2 1618422.6 1293451.4 984203.3 451456.1 0 462009.7 197569.2 696167.4 326277.6 411415.1 1499627.8 208580.9 157155.5 244997.4 385593.1 312781.7 807871.5 417057.5 1059671.7 495016.3 330570.1 258524.3 220421.5 407119.1 333080.3 534990.2 509863.2 446281.1 437445.9 1227144.6 443949.4 1389951.7 502804.8 203971.1 283764.2 448439 473873.1 269346.3 428446.1 274444 0 0 740240.2 304899.5 261042.4 487555 310330.8 295224.2 566338.6 0 780221.7 851934.1 0 0 333335.5 336449.5 315218.1 522688.9 0 0 735002.7 0 0 0 0 0 263264.3 0 506946 0 685693.1 325815.5 316135.3 494931.1 0 0 0 0 511175.2 490183.4 0 0 0 227437 0 507945.5 341570 0 0 0 0 293955.5 724271.8 527084.9 0 224101 0 292312.6 1781440.9 750424 859728.5 0 0 265794.7 856448.9 397552.5 0 0 0 0 0 630334.7 0 227372 0 335176.6 529398.1 423491.6 209745.8 364909.7 199215 780909.1 442777.4 0 454788.3 268282.8 0 328424.5 373585.7 2052064.5 260005.4 341753 0 0 0 0 620332.1 0 0 0 0 1138295.8 0 268098 1067002.3 773042.8 0 0 0 0 563899.7 440023.7 896722.5 0 0 0 386424.1 0 293349 0 294932 0 0 1842188.5 0 0 0 299273.7 445219.7 0 0 229739.4 0 340932.3 379609.6 0 0 0 0 0 512897.1 0 0 0 329413.7 0 1169335.6 310123.8 0 0 0 0 0 0 0 330138.7 0 0 0 0 0 0 0 457442.7 0 393912 0 0 0 0 0 0 385378.3 0 470765.9 0 0 345741.6 0 0 0 0 0 0 0 0 0 0 316845.7 0 307003.9 0 328188.9 1216503.3 0 0 0 0 0 0 290819.4 501451.8 0 0 0 1752256.4 0 245.0444_71.2 C01099;C01131;C02985;C06369;C10065;C10082;C10094 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;Gentisein;137-Trihydroxyxanthone;Mesuaxanthone B;156-Trihydroxyxanthone;135-Trihydroxyxanthone M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;InChIKey=PTVXQARCLQPGIR-DHVFOXMCSA-N;NA;InChIKey=JJUNZBRHHGLJQW-UHFFFAOYSA-N;NA;NA 245.0444 71.2 3;3;3;3;3;3;3 245.0502_54.6 7337925.5 13382687.6 4185990.4 8116993.4 9038384.2 9132172.5 6881433.1 14754892.6 9434967.9 3725857.3 5282962.6 5484057.2 11004066.4 12142873.6 7630918.5 8499944.7 11285434.4 12634138.8 9232331.3 15010568 7718892.6 8708888.5 7820415.3 7477881.8 10708728.2 7027075.7 6931690.4 10322280.4 18605453.5 6547722.4 10580111.2 17497434.3 4209775.9 4432168.8 22531509.2 6820068.9 11396598.1 9756716.4 12182850.4 8591223.1 5569280.9 8305186.6 10399803.3 11439487.7 7441182 15047792.2 13939036 12581407.2 4474025.8 5216940.2 16809057.9 19563322.9 11994505 12486986.5 9010825.8 7515278.1 6265505.2 8614482.7 6454161.8 16302567.5 15553081.7 13542867.3 8321479.8 7189740.5 17335934.9 7633713.6 20746526 6565448.4 10314281.4 10486897 10321369.3 6912254 5629068.8 7780867.8 8101976.2 10958561.5 5717784.4 6957637 15293526.5 7123488.9 14836661 8593531.3 11120114.7 6046193.3 8004375.6 18156566.7 7431741.7 5975062 15916842.2 4352768.1 11227689.3 12002638.6 8719516.6 6459118 4777240.7 14653106.3 8539449.3 6476017 5607580.9 13770359.1 11080444.3 7052268.1 5709969.9 7546848.8 7145381.6 5053213.6 11514015.2 11437955.4 11068255.7 13851429.5 11346189.4 7845005.2 16472792.1 11777184 6696608.1 7707650.2 7508435.2 8279016.7 8898587.5 6910295.1 12446886.8 11570496.7 10740357.5 4482995.8 6500699.3 8421859.1 11797767.1 8978368.9 6962857.6 9256855.4 5903424.4 6989722 13803439.5 12817610.8 6048933.9 9698573.2 9108756.1 0 9003727.4 7046949.5 14251687.8 9083728.9 12306471.3 8490954.4 16340411.4 16597195.4 9142315.8 12346227.9 28974099.1 26652008.3 13216514.6 1772320.3 14167905 5249821.1 8484150.9 8252910.2 8366122.5 9179772.9 7981130.4 14033110.1 9342415.9 11018143.5 6268877.5 7042551.1 12865732.1 12207250.8 7891776.6 7923694.9 8750330 9530247.7 6574099.5 8488429.9 8140929.3 17053730 2157184.8 9106068 9450003 14174891.9 6228518.5 9957439.2 10387478 6776782.3 8691605.3 8942295.4 16675176.4 13974721 9658841.3 7362687.1 8995271.8 11027184.2 10456025 11113356.4 15139740.6 18177183 8096902.4 6944151 7307609.7 7021064.6 9433208.6 14235037.9 3683321.8 6435050.1 8968199.2 10250998.8 8894139.5 11156784.5 13422297 9315565.7 6672129.3 9543052.5 11172082.1 10373880.3 6039571.3 24442625.7 13157818.2 12556101 7822906.1 7809035.9 3498344.4 8693567.3 9259754.6 15069896.9 7223837.5 8078726.2 10962002.5 12788799.3 11684971.1 11568402.3 6037367.2 10602477.5 15427104.5 10166928.5 4411726.5 6270183.1 0 8712011.6 5759052.3 10801018.5 5408836.1 9482497.7 10441799 19998126.3 9582068.2 3671319.4 3215792 10434670 9271068.8 245.0502_54.6 C15629 CGP 52608 M+H Unique NA 245.0502 54.6 3 245.0796_47.9 9820429.4 2398291.6 4775285 5783312.6 15993960.9 12215532.8 20170493.2 18240214.9 11802258.5 16364741.9 14729141.8 16449296.5 19510528.9 20523877.1 19734783.1 18782691.1 13090056.5 15810926.6 15350869 13429085.1 14828670.1 21900147 20608392 18840204.3 11312715.2 4571709.7 4912660.3 17427145.1 13013792.5 16254738.5 18520925.1 15918565.2 14022284.8 15060380.7 11382061.4 14978537.6 15188914 13120527 22660996.8 16699869.6 14395817.2 11857190.4 14889676.7 12162085.5 16064568.1 16184685.4 18142719 13571014.5 4893420.4 3484355.1 2836433.2 4197489.2 8679328.2 2319122.4 14860792.2 13292761.4 14851766.9 11055197.6 21731688.9 13956232 14332082.4 15511441.7 16747720.6 22050765.3 19406406 15184791.9 15879070.5 19407541 19420263.1 14930309.4 11492789.8 16930800 13545979.4 18023305.1 4971336.9 5078532.1 18841437.3 18546016 15652312.2 14025833.5 10881854.2 16459595.5 12578374.4 13144977 19896762.1 13570397.9 13419661.7 17892440.5 12150160 16838154.3 17495022.9 8580081.2 14509929 17791655.7 17103214.7 16994270.5 14917188.7 2316499.6 3591811.1 5228326.8 7075715.4 3104271.1 1786509.2 14127092.8 12992887.6 14367857.6 15645938.7 18398160 16310631.5 15539967.5 18892932.1 18672839.4 18204631.6 15210666.3 15372580 15585844.6 18876769 15459534.1 15176147.2 12823632 13560119.2 19593167.4 15710675.2 4438996.5 15628786.4 15395955.7 11351043 18066763.9 14227896.4 11523292.6 15622575 17130310.8 17905697.8 18111563 16760544.2 19683192.1 17714643 1070533.1 17631821.5 18432230.5 19390993.5 13249703.1 11336202.6 17395205.7 14532191.9 16931168.6 3897592.1 2753055.1 5588356.2 3547312.3 3711116.2 5496113.9 21282124.2 16259203.3 8627267.8 17024938.6 12560394 19473481.7 16784212.6 17838615.6 9990307.1 16636539.1 18330032.2 20551514.8 15983559.9 12659701.5 14236095.9 16501598.7 16772494 14011882 19003246.9 16645145 11785100.7 3543306.2 6971599.2 18995311.2 15962190.4 18117874.1 18802638 15586254.3 12994807.5 17875448.7 13945547.9 12553164.4 19089375.7 17945403.3 19371205.4 15308070.3 14129170.9 18145792.4 17978084.3 16379833.1 17983647.5 13559768.3 14819884.6 13131814.9 3245394.8 3457436.1 2325535.8 4091346.3 5009236.8 4560574.8 13751101.1 19204089.7 21107606.1 15249452.4 17670352.8 18949721.9 19626510.4 17508758.2 14658133.8 18921576 15148257.4 19274552.1 18637179.6 12790850.2 14591544.1 16465736.8 12795635.7 15780427.4 13393319.2 11606727.6 4338877.4 4005807.4 17818853.5 15445205.3 14442361.4 21412808.2 13923387.7 20236209.2 15897410.9 16044716.6 13800357.1 16327390.8 2751614 12601923.5 14177422.2 10073958.2 15118178.7 16172131.1 21279886.4 16145721.9 15262510.8 6287049.6 5317065.2 4591062.2 16580606.5 245.0796_47.9 C05901;C08466;C08743;C09778;C10273;C12090;C14283 Piceatannol;3345-Tetrahydroxystilbene;Wyerone acid;Eriobofuran;24-Dimethoxydibenzofuran-3-ol;Fulvoplumierin;Oxyresveratrol;Methylstyrylpyron;22-Dihydroxy-4-methoxybenzophenone;Dioxybenzone M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=CDRPUGZCRXZLFL-OWOJBTEDSA-N;NA;InChIKey=IPAVEOUAXMIIKX-UHFFFAOYSA-N;NA;NA;NA;NA 245.0796 47.9 3;3;3;3;3;3;3 245.0922_31.8 0 0 548099.4 1438845.6 1093976.9 0 1191316.4 0 0 0 0 704646.3 734596 0 1681381.1 2721190.8 0 1524617.6 0 576442.5 0 1276233.5 980165.3 1160358 2513044.7 247410.6 0 4175490.3 3879379.1 0 0 0 3617221.9 0 0 2904741.7 1119615.1 2146599.2 0 0 0 1269702.1 2200932.9 0 0 2190418 1191315.2 0 798663.5 0 0 0 0 2161062.8 0 2053176.7 0 0 0 1799032.3 2390660.3 2734281.8 0 0 1246155.5 1985485.8 0 1242738.3 1836569.4 862006.6 719826.4 0 883968 2797425 0 0 1188609.9 795998.1 2078923.1 0 1781722.9 0 0 765778.5 0 0 0 1168160.2 1396915 728664.6 1750907.9 0 1421551.9 1537456.5 789362.4 1698076.6 6748514.6 1644032.7 0 2316142.9 0 0 0 0 0 0 0 1350683.2 2529127.3 0 1590149.3 1388033.5 1581425.3 1725281.5 532753.8 0 0 666443.6 1747166.7 1204263.3 2561684.5 1816815.5 369477.3 0 0 667946.7 0 0 0 0 0 2029213 1170173 2086819.7 2424971.8 1579701.2 0 0 1003201.2 2812774.3 939180.1 0 1192329.4 1180039.9 2301646.4 0 5204798.1 0 278968.2 0 1516934.9 0 0 0 0 0 2276529.5 874679.9 577394.8 0 1910359.1 837617.5 0 1596500.4 0 3028993.4 1844554.9 772781.1 4764245.1 1220583.6 0 1874247.9 1960901.4 2209312.7 0 1756455.4 1080230.6 0 3102909.6 2763674.2 68069.3 1345672.4 3407562.7 829880.7 0 1529684.3 998821.5 1304310.9 1953353.8 0 537608.2 880876.1 0 0 950552.8 2003144.5 0 0 0 0 0 1003112.1 0 1541540.9 0 0 0 1281068.6 1166759.3 0 2709425.7 2433535.2 0 2681797.4 3427315.2 946066.3 1909991.3 2112416.4 911650.9 923122.4 1585087.1 5424689 0 2856458.7 2235706 851268.1 0 3222090 945887.6 1070148.9 0 1070882.6 940882.1 893232.4 0 833782.6 634874.3 2007221.9 840287.3 1764445.1 1440942.2 2919262.1 0 782964.6 1173901.5 0 4252505.5 245.0922_31.8 C00331;C04543;C09315;C10127;C10924;C11561;C12564;C13836;C14647;C19966;C20414 Indolepyruvate;Indolepyruvic acid;(Indol-3-yl)pyruvate;Indole-3-pyruvate;3-(Indol-3-yl)pyruvate;Buthionine sulfoximine;S-Butyl-DL-homocysteine-SR-sulfoximine;Umbelliferone;7-Hydroxycoumarin;Anibine;9-Hydroxy-2-nitrofluorene;9-OHNF;2-(4-Chloro-35-dimethylphenoxy)-N-(2-phenyl-2H-benzotriazol-5-yl)-acetamide;Aripiprazole;CGS 7181;Braxoron;9alpha-Bromo-11-oxoprogesterone;9alpha-Bromopregn-4-ene-31120-trione;beta-D-Glc-(1-4)-alpha-L-Rha-(1-3)-beta-D-Glc;4-Hydroxycoumarin M+ACN+H;M+Na;M+2ACN+H;M+ACN+H;M+NH4;M+2ACN+2H;M+ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2H;M+2ACN+H Multiple InChIKey=RSTKLPZEZYGQPY-UHFFFAOYSA-N;NA;InChIKey=ORHBXUUXSCNDEV-UHFFFAOYSA-N;NA;NA;NA;InChIKey=CEUORZQYGODEFX-UHFFFAOYSA-N;NA;NA;NA;NA 245.0922 31.8 4;4;4;4;4;4;4;4;4;4;4 245.1285_30.2 913808.3 0 1183721.4 1395996.5 1149930.5 0 0 610557.5 0 0 1080679.1 0 583635.8 0 1505585.7 0 375757 1880989 0 4149927.3 1555024.2 0 0 0 1017705.4 5117520.2 827326.9 0 0 1509092.1 1664986.3 808550.9 0 1411647.5 3146246.2 0 0 3638111.7 644576.6 1594993.4 0 0 1599532.9 0 1176761.5 0 0 0 1215244.1 0 0 0 0 0 0 566095.6 0 0 0 0 0 0 666884.4 0 0 0 1574607.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1187827.3 0 1478393.9 0 0 0 0 0 0 0 0 3067360.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1354818.6 0 0 0 0 0 0 0 0 0 0 2800759.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1001262.6 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 2309624.7 0 0 0 0 0 0 0 0 0 0 0 606068.6 0 0 1610363 0 0 0 0 303626 0 0 0 4090281.7 0 969549.8 0 1013320.8 0 0 0 0 0 0 0 1508811.9 0 0 0 0 0 0 0 0 0 0 1679179.7 1440375 0 0 0 0 0 0 0 0 1128841.6 0 0 3196340.6 0 1512825.9 0 1674630 0 854466.9 0 2174281.9 0 4709860.7 0 969084.8 0 1209241.5 0 0 0 0 1286525.5 245.1285_30.2 C07522;C11847;C19231 Etomidate;1-(1-Phenylethyl)-imidazole-5-carboxylic acid ethyl ester;Cyclo(L-Phe-L-Pro);(3S-trans)-3-Benzylhexahydropyrrolo(12-a)pyrazine-14-dione;33-Dimethoxybenzidine;ortho-Dianisidine M+H;M+H;M+H Multiple InChIKey=NPUKDXXFDDZOKR-LLVKDONJSA-N;NA;NA 245.1285 30.2 3;3;3 245.1496_37.6 869980.2 0 0 0 2778588.7 1477921.2 7556811.1 3656757.7 144256.1 2738026.2 0 1781996 1890006.5 0 2171824.6 0 3587986.4 4726700.1 3318974.8 1811422 1972660.7 4895978.1 3540912.4 0 1390129.3 0 0 1073363.1 4658330.9 0 0 3031854.7 2045499.7 1380960.5 3372430.3 2682118.6 0 1449165.1 9094307.6 2657700 3783516.7 1444671.4 0 5289767.2 2050884.9 2124651.7 546860.8 0 0 0 0 0 0 0 0 0 1846149.5 1578005.9 3036776.8 3362332.8 1579013.4 6798371 0 1208818.8 4278365.2 0 0 0 0 0 0 4889430.9 3520555.2 2340702.1 0 0 132863.4 0 0 0 0 0 4253335.9 0 278170.2 0 4416259.8 0 4145002 0 1767418.1 0 2402996.2 0 0 5902198.2 0 0 0 0 0 0 0 0 740573.3 1325535.7 0 0 0 6018731.6 937817.3 0 3894616.8 2681316.9 0 1500197.1 0 0 0 0 0 0 1320924.6 0 2562246.7 0 0 0 0 0 0 1299064.6 5372806.7 0 0 0 7206334.2 0 727298.8 0 2567955.2 1839396.1 1377000.7 0 0 0 0 0 0 0 0 0 0 946641.3 6982921.8 4064416.3 0 0 4536887.3 0 2181734.4 1229481 900340.9 1349354.6 2750118.4 4456564.9 3239754.9 0 0 473457.6 825990 0 1059926.4 0 0 0 3210066.9 2617136.3 0 4511358.4 8369619.7 3390825.6 0 4111333.4 2051810 0 951805.4 0 2838098.4 0 3338585.6 0 0 1023832.7 1256782.5 828843.1 0 0 0 0 0 0 1841877.3 0 0 957226.1 2168809.1 0 9049945.3 2680981.5 0 0 2182257.1 0 1105750.7 0 4151187.3 1779017.6 0 0 1245117.1 2688880.4 0 0 0 1616182.4 4448912.5 885386.9 0 0 2003220.4 0 0 0 0 2170301.5 1722850.2 0 0 0 0 0 2279444 0 0 0 0 245.1496_37.6 C02679;C08234;C08237 Dodecanoic acid;Dodecanoate;Dodecylcarboxylate;Lauric acid;beta-Cymaropyranose;D-Cymarose;Cymarose;26-Dideoxy-3-O-methyl-D-ribo-hexose;Oleandrose;beta-L-Oleandropyranose M+2Na-H;M+2ACN+H;M+2ACN+H Multiple InChIKey=POULHZVOKOAJMA-UHFFFAOYSA-N;NA;NA 245.1496 37.6 4;4;4 245.1625_63.5 0 0 5482305.1 3551157 1357887.1 0 0 0 6404788.3 0 0 0 0 0 5509311.2 0 0 1579920.7 2847144.1 1013790.7 0 0 0 0 1170411.7 8383117.6 4080414 2450092.6 0 0 0 0 0 0 0 0 0 1514139.2 3755477.9 0 0 0 2317977.8 1091195 0 0 0 2598124.7 5046354.1 5478307.6 848465.8 0 6429106 8094905.9 0 0 1308044.4 1393558.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2124283.5 7216392.1 7850466.8 0 0 1629695.5 1821398.7 0 1704412.7 2181593.5 0 0 1411972 0 1424428.3 0 0 0 0 0 0 0 0 1907838 0 2109110.4 0 0 5086533.1 5817878 0 0 0 0 0 0 1254440.6 0 0 0 0 0 0 0 0 0 0 0 0 0 4608041.1 0 0 0 0 0 0 0 0 1254275.1 0 0 0 0 0 0 0 0 0 0 0 0 0 9167716.2 6367108.1 0 0 7517770 0 0 0 0 0 0 0 0 0 3039214.9 0 0 0 0 0 0 0 3198784 0 1554262.3 0 3574307.9 7428716.4 2181647.2 0 3534023.6 0 0 5872888.5 1393940.1 0 0 0 0 0 0 0 0 1663134.2 0 0 0 0 1024604.2 429240.9 4676492.1 8213509.9 0 0 5734192.5 4793059.4 0 0 0 0 0 0 0 1420504.2 1082037.4 2293049.8 0 0 0 0 0 0 0 4620353.4 0 0 7953154 7932227.9 0 0 0 0 0 1031917.4 0 748933.6 2616095.2 0 0 0 0 0 0 0 0 0 0 3552033.2 3341201 0 510345.9 245.1625_63.5 C10624;C10750;C10781;C10782;C10789;C10790;C10791 Verruculotoxin;Anagyrine;Rhombifoline;(1R)-3-(3-Butenyl)-123456-hexahydro-15-methano-8H-pyrido12-a14diazocin-8-one;Sophoramine;Thermospine;(-)-Thermopsine;Tinctorine;Tsukushinamine A M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA;NA 245.1625 63.5 3;3;3;3;3;3;3 245.1861_30.5 20195902.1 261493215.2 87614515.4 80993479.8 8592961.5 12987748.8 5847101.1 17769699.9 18815243.8 12249765.6 144138349.9 2357967.8 14568254.6 6805797.5 28792283.9 9346284.2 23522568.8 8407723.8 102608777.5 4965560.4 4821738.1 6073648.3 0 83276501.5 2339938.7 84117303.5 78778227.6 87896656.1 9862791.5 133838347.7 37132884.3 12950292.8 43339747.6 0 0 42075739.4 90771032.8 2077340.1 27673658.1 10079694.7 3245063.5 1613489.3 3800946 2260171 11945907.1 11479822.6 20678539 9131366.8 82615266.7 82394270.3 269514758.1 161412862 62834000.5 59649267.7 17964582.5 25553307 14112556.2 14293329.7 17853405.8 15099667.3 30236661.3 324536066.6 16480375.3 20173675.8 40839521.7 22451857.6 22570543.4 16619655.1 18911722.6 41936625 280428008.1 10732246.5 11323652.9 12905271.7 60332384.7 57593911.3 20166272.1 12721999.9 23036150.7 15976585.6 101193365.4 14453612.4 16530625.5 21196279.2 17000153.2 21659857 15433314 26895285.1 13929924.7 31975312.4 9488409.5 75730613.1 4322557.8 11088966.6 24278164 25796567 16343044.4 50370689.6 49582686.7 153343835.5 174756855.3 53713725.1 54827329.4 14406626.1 6923519.3 7218354.3 10058659.6 8695198.3 23559025.7 9640253.9 15310494.5 35145048.9 17262022.5 17146670.5 71681328.3 9435193.4 146773276.4 162572831.1 9013024.7 12648706.7 8130477.4 297747507.6 18079067 56795550.9 8906370 18791897.5 16282016.9 16917575.5 85659699.8 10719673 10919038.1 85706174.7 20345853.5 31625125.1 14652110.9 130223746.4 8702635.2 2394524.2 13054002.9 23594379.8 22289263.3 12337607.8 2922103.4 13039240.2 23500984.2 27574325.8 72530558 66231475 228963038.7 286988075.6 150234428.3 61729761.7 14422689.4 20022861.8 13009211.9 13902117.1 17124933.6 15941380.2 9354442.4 17877706.2 20087408.1 26919076.8 17903181.3 18733186.6 20153951.9 15411282.2 19037009.2 18376656.2 20602141.1 19695699.5 14010430.1 17149489 15664914.1 136164527.6 73232291.7 17369980.1 34546812.2 25174734.6 23043629.7 18317496.4 21703250.9 17783873 20162240.5 17984990.5 11811488.9 24868237.6 33396867.4 14516268.3 27752928.7 15889365.3 26163355.7 22783661.8 24542229.4 11216118.1 19108101.9 17049057 102033706.8 56714693.7 284156393.9 301850455.9 90051215.9 80440971.8 18843993.1 21818899.7 20501781.7 16310366.4 5793665.5 51174686.2 29228424.4 41686063.9 16949043.5 16812479.9 24426063 8771473.3 76151771.5 10316637.6 23689870 15544086.3 17676820.3 16011558.1 9849891.9 11170725.8 90736161.7 89215958.8 14919605.5 16185400.8 15418577.7 34950077.5 23667752 12638209.8 15384683.9 7551369.4 10945285.8 10389020.3 2821330.3 10484544 24214445.8 18470284 96200853.7 27867585.3 11280125.2 8735072.5 13009400.4 78721431 74520861.3 272094713.6 31520858.2 245.1861_30.5 C01255;C11332 N-(6-Aminohexanoyl)-6-aminohexanoate;Leucyl-leucine M+H;M+H Multiple NA;NA 245.1861 30.5 2;2 245.2252_21.2 3182522.4 3003777.6 1684998.6 1720297.2 3862176.6 6404718.2 3479791.4 3305966.4 4276918.3 7478000.1 4138019.4 4033687.5 3015480.9 3127773.9 3904581.7 3299302.5 2310787.6 4595874.5 4291545.6 4283260.7 4712770.8 3361156.6 3583730.4 2982321.5 3593081.7 1332243.4 0 3158093.1 3743259.2 29170736 2810166.5 3741264.3 12542309.9 4387342.6 2815112.3 2945590.4 3947126.9 3213379.6 4354738.5 2683962.8 2738997.5 3890740.9 5019291.4 3221166.4 5391779.8 6287791.3 3426356.7 4344394.8 0 0 0 3002034.2 0 0 1608403 8524681.2 1696517 2716368.3 5852845.8 4365050.2 15824051.8 3731683.1 1423099.5 6703253.3 0 3335511.5 8622663.9 2012446.8 4041629.1 15909100.8 0 5198166.2 1688890.4 970061.5 0 0 770635.4 1598852.6 4583795.2 2898469.4 0 1646623 925882.1 13610469.1 6018313.2 780431.5 5356758.3 13283566.6 6815096.4 1563150.3 935003.7 0 2504607.1 5087340.6 2243644.8 4239929.6 7582355.9 0 0 0 0 0 0 1147522.3 9257581 5415753 1487720 2387824.4 5743726.8 4932639.2 18985667.6 5894419 3346892.4 1492793.7 5373444.6 7063357.6 0 0 3035048.7 5776853.1 797939.5 0 3740713.5 0 4844631.1 11655338.9 1991761.4 2482269.2 0 2846083.1 1763725.2 0 1762271.7 2602030.2 2455617.9 0 920332.7 4056039.4 3806897.2 5197147.1 3109861.1 1653727 1886223.8 0 4920972 8712217.4 3107057.6 348693.2 0 0 0 0 5328309.1 158467.9 2040325.9 1856436.7 2846407.8 3479118.3 3804551.3 3616956.2 4574904.9 2907439.1 3248054.7 6282463.2 1460582.6 4964215.3 2798870.6 4684033.3 14344077.8 1789854.5 5264074.9 3255228.4 4607630.1 0 0 3193880.2 5358591.1 2906972.3 3794557.9 2855453.3 18857990.3 1635483.2 2588511.5 1919224.9 3663073.7 3412457.5 0 1902121.8 1192226.3 3696287.6 0 0 8912528.8 3992318.8 4410875.1 3389554.2 0 0 0 0 0 0 2384759.9 13784776.2 4756517.5 3381863.2 4732428.4 0 0 2511151.2 3651454.6 4360565.3 7234628.5 802219.1 4768959.6 2719813.1 6938925.6 2799415.6 1992730 6827348.3 4724817.4 4561497.3 0 0 14276028.4 4755210.7 1083736.2 2456069.4 2608211.6 9808483.1 4570219.6 8428039.3 1711262.4 1579398.4 0 2645054.4 2462325.6 5118110.3 0 5115601.6 686677.1 2660765.1 1061593.9 0 0 0 3586921.8 245.2252_21.2 - - - - - 245.2252 21.2 4 245.267_24 2770133.6 2172287 3911127.6 6819828.7 2850574.3 3108396 2459148 2035849.7 2822499.9 2056780.1 1761037.5 1794292.5 3299605.7 2402767.7 1826863.8 1849735.7 1802435.6 2099430 2466029.8 1967189.8 2397691.4 2634385.2 2314592 2003061.6 2140427.2 2354675.4 4420800.9 2317275.7 2043532 2152444.8 3224443.7 2591196.6 1258964.6 1762562 3118572.2 1775457.6 2141954.7 2917972.9 2842443.7 2147843.6 1996363 1870693.9 2396929.4 2240380 2337919.5 2762068.7 1993782.2 1654767.3 0 0 0 0 0 0 2428883.2 2799288.4 2396549 2549426.8 2293202.1 2804703.5 3387252.1 0 2334452.3 2900672.7 2533748.6 0 0 2512754.1 2036516.3 4117191.5 0 2437609.8 2014530.6 2128070.5 0 0 2859066.1 1860261.2 829081 1379756.5 0 2488043.7 2254711.8 2627000.7 1997609.2 1734852 2098473.1 1952139 1434705.6 1485829.4 2537616.6 0 2223488.6 3189555.4 3613919.3 2428778.6 1723888.1 0 3014572.1 0 0 2287301.3 0 2733138 2052992.2 1976549 2343210 2696869.7 0 2159579.1 2565287.3 0 1760804.2 2103543.1 0 2259426.8 0 0 2260019.8 0 1828265.3 0 2586656.3 0 2014280.4 0 5927963.2 1552563.4 0 1312282.3 2093363.7 0 3102032.6 1850536 2748550.4 3610810.5 3323753.8 0 1846435.9 2017127 2297823.2 2468671 1832192.5 2315438.6 2639538.5 0 1853003.9 917092.1 0 0 0 152673.5 3195481.2 3514417.7 3127215.1 2892455.1 2822215.5 2581954.4 2250831.1 2195696.6 2805586.7 1966119.4 1936634.7 2849261.7 2591655.1 3965487.9 4094295.9 3449518 2273897.5 3150418.4 1886154.7 3248391 3094894.4 721672.3 1260558.8 3716449.7 3318135.7 3922710.7 3257545.4 2377056.2 2589833.9 2611399 3213526.7 2656466 2256151.2 1866829.7 3803382.2 3357839.7 3318344.9 2905343.4 3785874.8 3715495 2679655.7 2435840.1 3108301 2554876 1001371.2 1479693.7 0 0 745433.4 423244.5 3209121.5 3100532.6 3242933.3 3993338 2624638.6 3192117.3 3190435.9 2664343.4 1930801.9 2176900.4 2247700.5 2930036.3 3441022 3134381.4 2760814.8 3771855.5 4413878 3069823.3 3420050.1 3118988 0 0 1756778.2 2244629.4 2226622.6 3111751.5 3599413.2 3115412 3422195 3204004.3 3406925 3361604.8 0 3991106.9 2661640 3018498.7 0 3317200.1 3525514.6 3017102.4 2410291.7 0 0 0 1163369.6 245.267_24 - - - - - 245.267 24 4 245.9154_110.5 12167305.5 33711435 28899838.8 31850801.4 27976980.5 29149618.2 27278773.2 23713530.5 23405059.9 27751955.6 24731445.8 25503650.2 27624598.5 25609396.5 23003898.8 26434735.8 25997954.8 26213728.8 22708347.5 24937083.4 23984217.5 24953979.6 25883751 25481537 27520112.2 33690194.7 32594406.7 24904069.5 24586030.6 25948957.6 25472386.7 27320149.6 26964377.9 22531868.8 29100178.2 24825982 27640167.1 27573275.8 23676830.2 24459042.7 20120029.4 24037171.6 25278825.8 15680900.1 24252600.6 28989790.4 25564379.7 18723246.9 30201966.1 28480559.6 35950679 44058480.5 28391378.5 28041405 16037422.6 29465093.2 28021707.8 22966501.8 26876227.7 26192630.8 25867886.1 27492653.2 30544492.4 24960676 27677119 19480260.4 24847468.6 27230621 25689437.8 26872946.2 23851453.5 26003868.7 22206142.6 25749419.6 30299170.9 25970570.3 20570457.8 23531338.5 22716421.3 24004322.3 23704531.1 27882323.4 25743670.5 27054149.8 22526400.4 23832710.9 24436753.1 26904919.5 25387869.1 25604848.7 34310638.9 25433457.1 24410894.7 25137895.6 23854518.8 21726519.7 23171507.9 25660272.7 27041887.5 32532795.5 32143891.4 30082549.2 32233577.1 23030503.6 23528005.3 20508791.7 22697372.1 23086253.6 28157571.1 25074250.8 25393396.5 24231165.9 23856404.2 25147004.8 25486946.7 23360371.3 24961916.4 26270090.2 25820591.6 25660639.9 27798395.6 25132852 26821579.2 36654252.9 24548466.6 25540945.2 19299353.2 24385145.2 24392764.1 23835761.4 25716369.5 26468482.9 25695420.8 25081089.2 27202062.6 25639428.2 24490725.1 11213945.1 25965854 25656978.2 24944660.9 25182124.5 26095953.8 25303827.6 27045695.4 26048966.7 37123581.9 36198907.4 25882822.1 34308351.9 31547047.3 24334742.8 25232052.1 25534074.1 26880045.5 28016675 28523895.7 24380219 23755794.8 26880473.6 25200272.3 27159753.8 26554994.7 24977052 27819809.2 31673490.2 24881368.3 24403741.1 26530555.7 25790843.9 27015754.1 25584785.6 24132140.5 36150225.5 28012693.7 26098774.4 26181811 21907791.8 24361047.4 25770804.8 26291933.9 24231891.3 25073354.9 23930367.2 25464024.7 26668565.9 21448703.9 20929023 21900294.6 27385010.2 23947648.2 25879246.9 23116750.4 14016301.7 24110142.7 23342612.5 37485679.4 18394940.3 30549393.7 36603087.5 32207519.1 33896334.1 26250336.3 28720692.8 25631985.5 25375826.2 26529333.1 23317898.7 21748736.8 17084073.6 21976776.6 24893557.8 24292784.2 23713579.1 27250404.9 23579664.4 24822539.4 23510583.5 26201804.7 23562408 27280156.1 25286623.4 36268471.3 30844844 25721916.4 26171220.6 26146321.4 25713524.8 26095431.3 25424935.4 25603909.1 26274059.2 25059087.5 25174964.5 9719671.2 26045703.3 25530771.4 24914563.6 24966644 26131355.5 23500823.9 25119088.6 23692985.6 27427702.5 27350083.1 25774179 25797934.2 245.9154_110.5 - - - - - 245.9154 110.5 4 245.9154_288.6 2264068.7 3069578 3166546 1920792 2714569.8 2117236.9 2940702.7 1801153.5 2600722.5 1746906.9 1985376.5 3240934.5 2354898.1 2415139.5 2303100.9 2620509.9 3193071.9 2935245.5 3369544.6 2625222.1 2927694.8 2517930.6 3505264.5 2752662.8 3326504.9 1510859.3 2326259.8 2636689.7 3321337.4 4014168.9 2609326.3 3622328.9 3721534.5 3258555.4 3517165.2 3426516.6 3320291.7 3666474.1 2901886.8 3537078.4 3805776.1 4369009.5 4080569.9 3734470.3 3641920.4 4137704.1 3121614 4669569.5 3840355.5 4532358.4 4152483.8 2431714.1 1629077.7 1798146.7 3281528.3 3774166.5 3423748 2784156.8 3948402 2820015.3 2843752.4 3623929.9 3341215.6 3280160.8 3141036.8 2520784.9 3829429.7 2658983 3576623.9 3485929.5 3077190.5 3250917.6 3319361.1 3113201.4 1772666.7 1260894.3 3300195.5 3274834.1 3439232.8 3358170.9 3141833.6 3391642.9 3936171.7 2584008.1 4218441 3206188.6 3890904.9 4051016.7 3832593.7 4347265.8 3898206.3 2887383.4 3783856.9 4211613.8 3974097.8 3395881.2 3228653.5 1438930.1 2470059 1432785.2 2125125.5 2119704.7 2261216.2 3139558.1 2727463.5 2808386.5 3062616.4 2955087.1 3879865.1 2539504.9 2565209.1 3459715.3 1910651.5 1726525.4 3294505.5 2335406.3 3617593.5 2338026.2 3601839.8 4398849.4 3651895.2 3723332.3 2580282.4 2894814 4011721.7 4312041.2 2364023 3994441.8 4206021.7 2836196.2 4368472 3858382.9 3806311.2 3650726.4 4355869.9 3533862.7 3242843.3 1694325.4 3819986.9 3922522.5 3549144.8 2737310.6 3774248.8 4259694.7 3156922.6 3141974.6 2484321.3 3325128.5 1652941.4 3710936.6 3258549.1 3766709.8 3298774 2594879.6 2794075.5 4742362.8 4005846.9 4032990.9 2376585.6 4337388.3 4197682.7 3907156.4 4746301.3 3860869.6 3331642.9 3396979.8 3827011.2 4014798.5 2935723.8 4522386.4 2840882.2 4021817.5 2742480.8 2727137 1848984 4108004.9 3861200.6 2501329.9 3541890.4 3201858.3 3246229.6 3022306.3 2468979.1 3320498 2997467.3 3329957.3 3303547.8 2483359.9 2842336.6 2079772.9 3069912.2 2019268.1 1776534.1 2736483.1 3331887.6 3014377.6 2474313.8 2230004.8 2142424 1462801.3 2220471.1 2883310.1 4357275.2 4106379.9 2566222.8 3128127.3 3603310 3517411.8 3106825.9 3573289.3 2774403.5 3448466.2 2779494.5 3563275.4 3828505.8 3982885.9 3169141.2 3078435.6 3479660.8 3229365.8 2842308.7 3232883.6 1498547.6 3331045.2 2548653.8 1773901.3 2328408.2 3380449.2 3165688.5 3509407.8 2531661.5 3274696.7 3183707.4 2582080.2 1416455 4413347.1 3496031.3 2475925 3849221.4 4336305.7 4463463.9 4198347 3302921.7 2595828 2655483.9 2079113.5 3400223.4 245.9154_288.6 - - - - - 245.9154 288.6 4 245.9491_67.8 5707367.9 4475115.7 4016192 4941112.8 5862080.6 5211827.3 7289788 6868411.7 8772634.3 7592495.9 1530728.4 8086671 6891923 7931415.8 4328239.2 8761702.4 5703166 11694155.1 2894295.3 13509394 9431486.5 7975074.6 6406281 6178019.3 7849868.4 5304499.7 3571873.7 5108326.4 7320334.8 2456158.2 7068752 4743059.5 7558633 8879916.3 13859871 7195771.8 6606207.4 8755786.8 8440009.6 16612194.7 12009917.6 7904789.8 3349994.5 11119134.5 11989227.5 5220789.8 8466609.7 5418938.9 4361442.1 8388098 9333958.5 0 4010152.7 4865366.2 7215522.8 7998230 5523479.2 5478718.4 7527629 4659727.5 8466654.9 3397845.3 6132012.5 6034253.4 5352097.1 12501764.6 6804676.7 5869780.9 12884526.8 15355295.4 3033221.6 12184664.9 6299991.6 7003192.4 3158205.8 0 11111705.2 5971430.5 5899564.2 14296932.4 6139606.7 12724654.1 13360892.7 4757410 11038541.1 5642889.7 12193675 13098766.8 6031387.3 5812021.2 6124496.5 6129027.9 4925989.8 4928293.8 4521949 13597208.6 7286409.8 3881050.6 4713497.4 4431797.5 4529334.4 4775830.9 4110902.6 6241025.5 12403191.6 12684913.9 9985870.5 13724502.9 6856291.4 13958179.8 6069657.4 6699696.2 7366268.7 8413200.5 4301193.4 10074701.5 5407705.9 3856654.2 13314584.4 7154952.3 7865147.3 4703235.2 10241420 4567730.7 9961670.8 12814024 6457465.7 9033440.8 4469683.2 8836407.3 5336881.5 5037998.3 7362491.1 5040330.5 5310539.2 5390074 5329807.7 0 8151505.8 7062697.8 6978465.5 6399748.1 12457975.1 4753421.5 9334312 20371812.1 4770018.8 7679232.8 6172106.9 4558544.9 3400831.9 2941396.2 4872273.4 6762776.7 6078103.4 6661180.8 4755895.1 8298666.6 6457807.6 7628684.6 9610079.3 8910985.6 4103580.3 7851345.4 6189608.7 8261336.4 8280598.2 6774277.5 4315833.8 5808261 5838277.1 7383328.3 7162074.6 3505766.1 6928040.3 6671567.2 4689491.4 11718832.7 6627686 11845982 6875147.7 6676835 5462454.4 8474831.7 8904251 3373633.2 7750745.9 6577163.6 8962356.1 14488228.2 18115471.3 3798701.5 6347295.5 12258483.9 13306095.9 6960159.6 4976947.3 4681040.7 7306870.6 4365588.1 3488340.5 3667676.9 6610350.9 5484393.5 6547433.9 6948513.4 6531293.8 9628443.3 7075457 5153858.6 16609966 17326299.4 5264612.4 9536028.2 3832767.4 11598896.2 8510708.6 8755275.6 12404909 5749028.1 7380007.1 8953294.1 5411124.3 4987187 7224405.7 10376744.6 4725923.6 7440862.7 3981223.8 17015845.2 6285021.4 6781863.1 7452424.4 4259971.3 0 9878653.3 8915220.2 8161005.4 5437786.6 9283748.8 6197958.3 11086191.2 12652239.4 5397326.8 4653493.4 3401479.5 5463796.7 245.9491_67.8 - - - - - 245.9491 67.8 4 245.9587_97.5 0 2348138.1 2329414.3 1489637.7 5923778.9 520093.2 0 0 2743612.1 535366.8 2331940.8 856310.6 0 0 0 4613643.4 0 1117930.7 0 0 0 595347.1 592796.1 1056344.5 2697895.4 1838426.4 2250884.9 0 518961.2 823708.8 754324.2 568760.1 721326.9 614769.3 1258336.1 726686.1 3711842.6 622001.6 643464.4 3508997.6 771846.7 1330265.9 1160121.5 783232.5 675486.9 909264.5 0 553578.3 1081210.5 0 0 4952380.6 1862521.6 3299297.1 781053.5 2486153.1 775271.1 0 0 679078.4 1016451.1 4909111.4 1086179 2072641.9 1330534.7 880407.1 1209111 0 3476169.9 1083310.4 621093 0 0 858391.5 2908910.6 0 0 0 895428.3 6938368.3 941622.2 1314679.1 1591055.9 848548.2 801820.2 766706.3 0 0 805253 844150.5 1095720.7 770155.7 481754.8 2120897.8 1013799.2 0 0 1340541 1003706.1 1803838.2 4437683.6 3068670 3192153.4 855010.2 0 425737.3 2787511.8 328513.3 3821322.4 1012778.6 3319165.9 1092456.3 0 743846.1 4775301.3 0 0 463635.2 552488.7 0 1023040 960255.5 4414959 1556994.4 902199.4 0 2346698.8 0 649154 863089 381881.2 456625.9 0 985158.4 428806.9 585960.4 688683.5 0 0 3115897 851283.4 508986.4 805863.2 496858.7 812534.5 1407785.6 3793040.5 2421109.6 0 2276283.1 0 4621809.5 2468077.8 482559.3 0 1270929.5 1064790.5 751081.1 496451.9 1389305.4 574018.5 1445078.8 844050.8 357968.8 872879.6 0 744225.5 5236981.5 1594024.6 1655236 442265.6 1080407 635162.2 5685983.3 2383334.3 751623.6 880881 0 0 1781315.5 1376324.7 1041245.6 542764.3 896910.1 807976.3 1255738.1 807553.3 481510.1 1429342.8 1171190.1 868198.8 1183724.6 872065 1316496.1 1043565.6 1435967.9 4476507.9 0 2084812.7 3519380 2212597.4 2459706.2 1769414.8 3136711.2 1007313.9 823130 1705004.6 7258254.8 1318473.1 0 2046238.4 1191465.2 0 0 1709877.7 1481979 698686.6 1431522.7 451768.9 2879660.7 829480.6 2124593.3 3614644.1 1629032.1 983747.8 897989.7 1420486.2 0 811220.9 621007.2 788875.7 285050.8 0 837064.6 0 534580.1 955976.6 1559277.9 443111.5 777484.2 393067.9 1014719.6 607980.7 1306213.7 1067951.1 1294552 678386.6 245.9587_97.5 C10917 7-NN-Dimethylamino-12345-pentathiocyclooctane;PTCA M+H Unique NA 245.9587 97.5 3 246.0368_203.2 793179.7 0 0 0 902352.7 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 288500.8 0 0 337699 689984 535363.2 644812.3 0 0 0 1045194.4 1399821 0 0 441551.9 395533.8 380607.5 634197.4 902179.9 0 0 612334.9 1051183.8 0 602762.4 843664.9 0 798524.4 1165855.7 873244.5 0 0 563643.2 649682.9 945233.5 0 0 436067.6 711799.9 0 640170.5 1188937.9 742551.5 617721.5 557018.2 547554.9 0 486489.3 0 0 294253.3 423100.5 0 487266.8 521036.9 466490.1 231067.4 415231.9 0 1011705.7 775010.5 0 0 0 0 291015.3 0 272130.7 0 0 0 0 0 0 837169.1 326745.3 572000.1 0 0 0 0 0 0 0 0 667674.8 0 0 0 0 0 461251.3 0 0 0 0 0 0 0 820108.6 0 0 0 0 0 0 0 0 0 1245152 0 0 0 0 0 0 0 0 0 828430.3 0 0 0 0 0 0 0 0 0 0 546673.8 0 0 0 0 0 996904.6 0 747375.3 823643.3 966398.7 480419.2 0 0 0 0 0 319063.2 926945.3 0 0 0 556620 0 0 517012.5 0 0 0 0 0 0 0 497403.3 771930.5 0 587838.6 500969.9 576033.5 1166632 648635 0 0 0 0 847376.4 0 0 341331.4 0 858333.4 0 0 0 827794 0 919191.1 504701.3 0 314387.7 0 0 0 0 0 0 0 0 0 0 0 0 319166.1 0 0 453193 352993.5 246.0368_203.2 C01249;C03147;C05645;C05652;C08106;C11319;C14764;C19686 78-Dihydro-78-dihydroxykynurenate;N-Malonylanthranilate;4-(2-Amino-3-hydroxyphenyl)-24-dioxobutanoate;4-(2-Amino-5-hydroxyphenyl)-24-dioxobutanoate;Cefoxitin sodium;35-Dinitrosalicylic acid;2-Thiophenesulfonamide;3-(1-Carboxyvinyloxy)anthranilate;2-Amino-3-(1-carboxyethenyl)oxybenzoate M+Na;M+Na;M+Na;M+Na;M+ACN+2H;M+NH4;M+2ACN+H;M+Na Multiple NA;InChIKey=ZDSSCYCDBASEJQ-UHFFFAOYSA-N;InChIKey=YCJNYHCCOXVYAF-UHFFFAOYSA-N;NA;NA;NA;NA;NA 246.0368 203.2 4;4;4;4;4;4;4;4 246.0853_99.6 0 406985 0 0 0 1603078.3 874760.3 1670577.9 1324311.6 600936.2 926312.4 520436 0 960608.1 1128594.4 0 983510.4 0 633850.2 2620585 1029670.6 1011180.8 1318668.4 1079831.6 1059355.2 0 0 0 2006111.4 1664109.9 1137790.8 1218538 572147.5 0 1419359.3 534955.5 0 963009.8 1283151.2 1163045 865102.1 1295977.5 1502321.2 703945.8 813082.9 1410700.9 1505384.9 1161078.1 0 0 651500.1 1035057.1 0 0 855618.7 916613.9 1167144.6 0 2141390.8 0 0 1193880 1415392.6 0 1248906.5 1458246.7 1340212.8 1050118.6 1025115.2 1601589.5 1128524.9 1372839.8 962711.5 973938.7 1193769.5 0 0 3358831.6 974068.1 0 0 2087213.1 1441795.3 1068744.5 1058428 1291724 1466428.8 0 0 0 963595.9 0 588715.3 1226151.5 1154951.9 774835.4 1048818.1 729342.1 0 0 1369997.3 0 701461.9 1416698.9 978281.4 832473.9 1297265 1182708 1283064.8 0 1750624.7 1156304.4 1592102.2 992489.3 1758615.9 253270.6 1162224.5 904992.7 1216535 554582.6 899305.5 0 1029016.5 356122.2 1231229.1 1079582.6 2202157 651810.5 1273017.5 1484723.6 665343.1 588387.7 0 1035920.6 0 0 1260464.6 0 1339344.2 618526.3 0 0 0 606531.8 1337752.3 2176878.9 0 0 0 0 0 0 0 0 0 0 899981.7 0 1070871.8 1399482.5 0 769390.3 0 0 0 2496038.4 772655.4 818092.4 1207166.1 687857.6 1105024.9 638385.7 0 0 0 0 1333118.2 1178064.3 1423261.6 0 1865321.3 0 1026983 0 0 1445063.4 0 884563.1 941142.1 0 0 532587.1 660101.4 1583540 1027871 1428133.5 0 0 657629.9 0 0 901933 0 1524425.9 1719658.3 0 1934307.9 1620249.6 1182883.8 0 0 0 0 1818407.7 1422377.4 1573085.3 1025677.6 1270869.5 784714.4 1139583.1 1374343.7 1994976.3 571142 0 824629 0 1722213.8 1144720.8 741584.1 1174973.3 1088644.5 0 688736.9 466302 0 0 0 1043828 0 896305.8 298439.9 1861955.6 713329 0 0 0 624407.1 246.0853_99.6 C02691;C03872;C09011;C19563;C19566;C19602 Heteropyrithiamine;1-(4-Amino-2-methylpyrimidin-5-yl)methylpyridinium;L-Serine-phosphoethanolamine;Serine phosphoethanolamine;Khellol glucoside;Khelloside;4-(Hydroxymethyl)nitrosoamino-1-(3-pyridinyl)-1-butanone;4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone;4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone;4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanone;NNK-N-oxide M+2Na-H;M+NH4;M+2ACN+2H;M+Na;M+Na;M+Na Multiple NA;InChIKey=UQDJGEHQDNVPGU-UHFFFAOYNA-N;NA;NA;NA;NA 246.0853 99.6 4;4;4;4;4;4 246.0904_70.4 4885813.1 5200142.2 1782891.1 1766339.4 7524819.3 13147490.3 8250820.6 12624020.9 10697674.6 9680199.7 1789942.8 10745367.2 9900320.6 10906662.2 15458952.9 10215017.1 12875612.6 8059455.7 1335143.3 7648706.2 7134262.4 8945920.7 12724735.2 1401947.6 6889513.7 1445661.6 1854732.7 17747715.2 10737505.8 1610011.8 15044310 17808066.1 1551930.1 5604497.2 9370371.8 1638769.9 1166227.8 6817928.6 12689194.2 10580153 6958117.9 10711711 16518933.1 9399689 7350660 15431152.2 11737619.5 9831776.8 1495050.4 1816346.2 7681239.4 11045925.2 922563.9 440172.3 7899139.9 12293104.6 10378326.3 14525250.1 11954434 13275693.7 7077178.3 9651316.6 11523134 1253822.3 5776229.4 9758582.5 13286019.3 14836214.8 8581159.1 14166867.3 1530339.3 12176401.4 9863216.2 10398325.4 1724784 2835787.5 4783839.7 9802857.8 9927614.4 9502608.5 1439238.1 9415685.3 9836032.4 11797168.1 8693936.1 11962505.4 7548457.6 11047270.1 13499460.6 15349985.8 6782074.1 0 17844477.9 11629502.5 8259753.9 5232558 1450191.4 550368.8 51288.6 3168836.8 8030428.5 2269391.5 1384819.7 3460138.5 10124353.7 9946437.8 9601196.2 14460362.6 6087637.7 11062300.5 17692200.9 6425924.9 11581809 10061824.7 1297367.4 9885967 719080.3 1992542 12846513.1 11851901.8 1996238.3 1246866.3 7142040.5 2136186.6 5631623.1 7886607.6 8170978.3 9870457.8 2052083.8 15215468.2 11188486.8 1770784.2 15357049 7256573.3 4740277.7 0 11873151.6 0 11317625 6137836.2 7551700.2 8665561.4 3955768.1 10097873.5 547665.2 9015567.1 5198999.4 0 18260538.8 8681589.1 0 283911 16071690.5 295636.8 7136115.4 5691866.9 6257608.2 13539474.8 10322657.9 9615847.4 9640572.6 12358766.5 678070.3 10367027.9 1258658 13113013.1 13689929.7 3724991.5 312939.8 8783604.9 11217332 14165890.3 6294748.2 2166192.7 1466777.6 2038403.6 341414.6 7346708.2 13031230.5 10853619 2716271.4 13622344.8 4242228.7 7765127.8 12217240.5 13723765.3 6939194.6 11087873.4 11026668.7 5225857.2 13026831.8 11895240.8 11093233.7 12679095.9 9466066.2 6550532.2 1237355.9 0 3999253.9 5334877 1656278.2 1384687.9 9908128.5 10081624.3 11916758.5 5075820.4 12622760.1 10860698 11514046 920152.4 6903693.6 10631003.2 14158190.8 9993208.5 15651337 13791708.4 8481833.3 8088092.7 7580619.3 8689300.4 11081902 17066814.3 2632656.9 2769513.3 18286000.3 9202890.3 1898342.6 6900005.8 7732890.9 7290340.2 14164392 20419289.1 9752456.9 7695613.2 0 3982012.4 6055801.4 3094131.8 1216000 8709790.2 3791537.1 9247980 6364455.2 1612583.9 1550975.8 5062430.4 2700718.8 246.0904_70.4 C16635 5-Deoxy-5-fluorocytidine M+H Unique InChIKey=YSNABXSEHNLERR-FIVUIVLSNA-N 246.0904 70.4 2 246.1085_52.2 0 0 0 0 0 1713925.7 0 0 3152307.8 1369848.3 780072.2 0 0 4501553.2 513697.8 0 0 0 2558234.1 0 0 5161227.2 0 1217199.3 0 0 0 3591851.8 5163515 0 0 0 2640496.7 3148728.1 4866989.2 0 0 3091111.3 0 0 1678118.1 1164990.7 652399.1 0 1031458 1234593.5 1922894 0 0 0 0 0 0 0 312315.2 0 0 0 0 0 4643067 0 0 0 2153422.2 0 0 0 3504238.2 0 0 0 2124334 0 0 0 0 1918623.7 1035303.8 0 2626293.2 0 2970578.8 0 0 0 0 830580.5 0 0 5306943.7 1502512 0 0 0 1382437.3 0 0 0 0 0 0 0 0 2014396.7 1269219.2 0 0 0 0 3926579 1139385.8 1110367 0 0 1313582.1 0 0 2047925.9 0 0 0 1970688.6 0 0 0 0 1547658.7 0 0 1416105.7 0 0 6355340.8 0 0 0 0 0 3597568.4 0 2377822.8 0 1327464 0 0 0 0 0 0 0 0 4013424.8 0 0 0 0 0 4562818.9 528059.4 3069146.8 1616588 6068509.6 0 0 2163023.5 0 0 0 0 0 1334353 4109208 0 0 904663.8 0 781042.4 2336407 0 0 1905158.9 0 2863281 0 2286853.1 0 0 1232904.5 0 0 845345.2 2476601.5 0 3018079.9 1026178 0 0 0 0 0 0 0 2488914 0 0 4079606.2 0 0 0 0 0 5205231.2 0 0 858119.6 0 2515511.5 0 0 4477959.5 0 0 0 0 0 0 0 0 1542404.1 4616232.8 0 0 0 0 0 1754476 0 518083.5 0 834354.6 0 0 0 0 0 1334341.5 246.1085_52.2 C00526;C00715;C03066;C03079;C05947;C06825 Deoxyuridine;2-Deoxyuridine;2-Deoxyuridine;Pterin;2-Amino-4-oxopteridine;2-Amino-4-hydroxypteridine;3-Hydroxy-L-glutamate;3-Hydroxy-L-glutamic acid;4-Hydroxy-L-glutamate;4-Hydroxy-L-glutamic acid;L-erythro-4-Hydroxyglutamate;Amlodipine M+NH4;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+2H Multiple InChIKey=MXHRCPNRJAMMIM-SHYZEUOFSA-N;InChIKey=HNXQXTQTPAJEJL-UHFFFAOYSA-N;NA;InChIKey=HBDWQSHEVMSFGY-SCQFTWEKSA-L;NA;InChIKey=HTIQEAQVCYTUBX-UHFFFAOYSA-N 246.1085 52.2 4;4;4;4;4;4 246.1334_20.4 882786.8 901193.6 854579 883596 900142.2 944774.2 907459 964922.6 947363.8 953064.1 961768.3 905610.2 0 3205692.3 10038707.5 979156.7 984568.8 6231546 1126220.8 961655.7 8884201.3 994161.7 1044349 1035427.4 1072552.7 1868182 1020883.8 3269268.6 1028627.4 1134312.7 1077721.4 1128163.9 1083439.3 3432988.5 5555952.8 1090415 2347166.5 1148205 983912.2 7683876 1046639.3 997283 1006797 1057076.8 1071664 11371398 1053123.4 5970772.5 1075547.3 0 1029805.5 5126310.6 159262.7 211994.2 174122.2 5564074.5 295946.8 4828369.5 4994679.3 10320919.5 0 3905618.1 261867.9 7213506.2 867015.6 320216.2 325827.6 350896.5 350333.1 5758738.6 4646422.2 456246.8 907779.7 326992.2 818137.2 0 6251020.4 1781665.2 306684.4 394448.8 1758519.3 160840.8 203974.4 380711.5 316276.8 330108.6 3501467.7 332071.5 5269744.2 314954.7 328483 1917720.3 284877.5 254575.3 4099128 96954.9 9037903.3 245482.4 3525879.2 3347310.9 8004550.8 409097.9 808454.5 5750312.1 385679.7 499389.2 420183.5 379020.5 422874 7696638.4 430479.9 4012940.6 456973.6 436404.8 286700.8 447417.8 414969.3 470089 3638381.6 3670036.3 420077.9 0 983755.6 362230.4 357752.4 364647.2 2915714.7 369740.5 390680.2 272163.4 400823.9 2522590.7 5957114.2 3934228.6 7918980.8 3333491.7 3268548 671440.2 383320.9 404397.3 5910403.3 1248432.8 6030222.9 369070.7 10616072 328518.2 6905301.5 6353731 155831.7 1461211.8 1672722 127229.7 1696763.9 0 240350.6 3343350.6 247533.3 11684059.3 204394.8 2559368.4 1190206.1 3619556.3 236774.8 239853.1 256797.1 2660767.3 371676.1 1811871.5 875772.2 202805.7 236680.6 4798516.9 7911438.9 2538462.4 0 135728.3 199628.8 222507.9 264513.1 7762037.1 1943025.6 3402319 10614899.7 7153028.9 139151.7 824579.6 4826312.5 226446 215112.3 2883173.4 3955590.3 3852557.5 997331.3 0 2997633.3 215398.8 2926452.9 421093 2651549.7 250475.1 253606.3 989021.8 3267823.8 288250.7 5466197 4778473.3 3514570.3 3743794.8 2464898.6 283880.1 7319970.8 5051743.4 7085546 2029368 6523722.6 331865 3530866.2 595317.9 313930.6 4137303.1 326175.6 9644209.7 128257.8 0 231608.9 11428024.9 332579.4 332018.9 328419.9 318282.4 7306779.7 323119.4 321894.6 1725682.2 475924.2 332146.4 1322888.5 2486984.8 311745.2 3617823 2568126 4057562.2 326450.7 0 268828.7 235226.1 301900.2 246.1334_20.4 C04586;C04587;C07258;C14571 Diethyl (2R3R)-2-methyl-3-hydroxysuccinate;Diethyl (2S3R)-2-methyl-3-hydroxysuccinate;Neostigmine;Dimepiperate;S-1-Methyl-1-phenylethyl piperidine 1-carbothioate M+ACN+H;M+ACN+H;M+Na;M+H-H2O Multiple NA;NA;InChIKey=ALWKGYPQUAPLQC-UHFFFAOYSA-N;NA 246.1334 20.4 4;4;4;4 246.1523_32.3 0 0 728642.3 547476.6 2246694.1 0 0 0 608085.2 1656979.2 0 0 1131978.1 0 821320 0 0 0 630988.4 243943.8 793758.4 3594604.9 0 0 0 611506.9 2224299.8 0 0 0 212615 0 0 2395101.7 0 0 0 0 0 2348514.8 0 0 0 0 2346494.1 0 3342805.7 0 613332.3 718308.8 0 0 1869238.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1891683.1 828188.7 0 0 0 570963.3 0 1275033.3 0 0 0 0 0 0 0 0 879005.1 0 808990.8 1323458.6 0 832541.8 0 0 485245 887637.4 0 4978300.9 559910 1067572.7 1478071.9 0 0 1181854.4 964179.4 0 761008.6 605870.3 0 1009425.2 0 0 0 732201.2 0 0 0 1429842.1 0 0 0 0 0 0 0 963882.3 0 1087148.3 0 755013.3 0 590611.8 0 0 4565530.1 0 0 0 0 0 0 788540 0 679444.2 0 0 0 0 0 0 0 0 0 1668848.2 0 0 0 0 2610458 0 370161.7 0 0 0 0 716339.8 0 0 0 0 814423.6 0 0 0 0 0 1404907.6 621266.1 0 0 0 0 1038288.7 0 0 0 926238.4 0 0 0 3643621.5 0 0 719103.8 0 0 0 0 0 0 0 0 990077.3 1299932.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347802.1 0 0 0 939994 1858607.1 0 0 0 2024900 0 0 0 731831.2 0 0 0 0 0 0 0 0 0 0 3710225.9 1598392.2 647227.8 0 0 246.1523_32.3 C06685;C20016 Cycloheximide;Hemibrevetoxin B M+H-2H2O;M+2H Multiple NA;NA 246.1523 32.3 4;4 246.1701_37.9 41272903.8 46569630.9 46693143.6 37845361.1 75165802.8 104233054.3 71847904 90514427.5 63521173.2 61890768.7 45098690.7 51872693.3 153585384.1 70254038.7 58246553.6 40674471.9 122707597.2 87036103.2 78875180.1 58971892.8 80466970.2 44646547.6 55827030.4 41776015.5 61226551.7 35548194.6 32720364.4 83416173.4 53514415.4 53270189.2 95273164.2 87109102.6 51543039.8 37949181.1 119140528.3 43206558 57516948.1 57902820.8 80804733.2 124456037.5 65071838.4 46601358.5 62658683.8 45115947.8 57173278.9 144292788.4 58573617.5 78543456 33043108.5 40403606.6 45609114.6 53024889.7 54077583.8 63812729.4 61012937.6 43879381.2 59707787.4 67185102.9 96413962.1 92655657 93607134.1 145693908.3 43069046.5 53685289.8 86833342 87986844.5 69300464.3 50990328.1 70964347.9 110665995.5 147521831.9 95308278.4 61678186.6 26789494.5 50546619.7 46143773 58708833.5 74202812.3 49869519.3 55548850.2 41432686.6 69524149.8 156203357.8 76300105 50046303.2 51558717 53189110.7 64644659.5 90485550.7 49000896.1 73819734.1 47730572.1 42778947.7 24412276.1 83415568.8 42532591.3 78166614.1 37368244.4 32567410.7 51192976.6 42227173.5 37776336.7 37192284.2 111776099.7 55939725 41788245.7 114403678.3 49906349.6 40677443.7 81959115.9 90611521.9 85063823 102637538.7 62000167.4 43768128.5 50628956 68147630.5 41513227.6 60471556.1 58674838.8 76712685 85369339.5 45243798.1 30861392.1 60774369.5 40516200 62393342.2 55097747.7 34899947.3 60595979.9 54160883.3 116307197.5 167990409.5 116846041.5 64816140.4 116530849.3 92888765.3 16219385.9 57118354.1 49354874 110374300.9 54613599.2 72139247.5 73357566.5 98445634.3 70151982 56767058.4 64589234 85416096.4 54179439.4 64002765.2 15382151.8 90386903.1 93206783.8 76893304.1 75081662.7 37395843.5 80674361.6 80300995.7 50958847.4 96101502.3 69810454.5 34245433.4 30628006.5 157099185.5 155387577.7 92903681.9 49605676.7 63477766.2 62825137.8 36174725.3 64329870.5 86550713.2 66237856.2 21143216.9 39140820.3 41979208.6 41824054.9 66749764.4 88645441.7 75442359.5 108409294.1 52323818 47166177.9 81171401.3 95138412.3 73752930.3 34427940.3 52237661 85579975.3 55682664.9 82735121.7 84422109 119140263.9 73474522.6 54503799.3 70725035.1 39163373.9 41888750.4 43078424.2 30852996.9 32687074.2 57275349.4 69450904.2 77409242.5 60782545.7 73224150.2 74470625.3 89312106.7 116723123.1 72392778 82111304.1 129781678.2 63149701.7 97858435.8 47528848.4 80707201.1 94090574.3 31282882.4 91437342.7 80121209.5 92946087 32952894.6 35710806.2 64415251.5 135934708.3 43848194.6 105753311.1 46776791.5 50166693.6 80938005.4 57646828.2 51538364 46011553.2 48961993.9 40884271.2 106269323.7 129361202.4 119540121 70313076.6 61629641.6 61454426.3 64150412.6 28267119.9 26611679.7 34831940 36607195.1 246.1701_37.9 C00803;C08262;C13729;C18319 Pentanoate;Valerate;Pentanoic acid;Valeric acid;Valerianic acid;n-Pentanoate;n-Valeric acid;3-Methylbutanoic acid;Isovaleric acid;Isovalerate;Pinacidil;2-Methylbutyrate;2-Methylbutyric acid 2M+ACN+H;2M+ACN+H;M+H-H2O;2M+ACN+H Multiple InChIKey=NQPDZGIKBAWPEJ-UHFFFAOYSA-N;InChIKey=GWYFCOCPABKNJV-UHFFFAOYSA-N;NA;InChIKey=WLAMNBDJUVNPJU-UHFFFAOYSA-N 246.1701 37.9 4;4;4;4 246.1894_30.9 903418.7 33984977.7 9979359.2 9583655.6 1614773.4 1026211.2 0 1781784.5 1895099.7 990166.9 16968381.3 556257.7 1772007.8 0 2486650.2 1016328.4 1487720.9 0 11730015.8 0 0 2853918.7 10855.9 10724114.9 0 7939398.3 7055405.2 8974506.3 530829.6 16267696.3 2577810.4 1667753.2 2897772.5 0 0 5157914.3 11100417.8 0 2311640.9 40611.6 171573.6 342210.4 0 0 0 0 1682523.1 0 8697961.1 7875837.8 32000073.5 18193845 5966649.1 5282419.2 2075480 2527894.4 1354849.4 1474677.3 0 1304174.6 2968939.3 41496081.9 1868574.1 1737118.5 4382861 1744626.2 2340743.4 1688717.4 1365698.2 4228230.7 35502355 0 0 1261478.4 5931266.1 5298571.4 1646212.6 0 2293889.8 0 11163150.9 1612824.5 0 1758432.4 1944912.8 2041884.7 1277046.4 2560831.8 1567963.9 3176872.7 0 8857416.8 0 2953450.8 2287263.3 2215912.7 1296414 4858855.1 5380683.9 18502494.8 19875630.3 4901555.1 4486180.1 0 1317083.2 1610145.1 1529077.3 892351 2324952.2 0 0 3451692.6 1207933.9 1160206 9020200.5 638868.1 18091630.8 21265517.5 873758.1 2051479.1 0 38253464.9 1752040.6 5356925.9 932673.4 1580238.8 0 1233734.7 10291500.3 1110606.2 752124.2 9684490.3 1006581.5 2651586.3 1226739.4 16465084 0 348519 822472.5 2049042.7 1300731.8 787979.4 0 655712.9 1481926.8 2218565.7 6219126.9 5071995.4 27858552.8 29228553 13206884.1 4300836 0 0 0 0 1234022.1 0 0 0 0 1486231.2 5460649.2 1643243.8 0 0 0 0 0 1287974.7 0 1068895.4 0 11407253.3 4919211.8 2055191.5 1877126.9 911455.8 0 0 0 0 0 0 0 1038858.1 0 499913.2 1902419.6 0 1290152.9 588408.5 1108459 0 0 735194.9 5949786 0 26799735.7 34114099.8 7626031.6 6081976.3 0 1953446.8 343739.5 0 0 3618576.8 1282561 3763049.1 966080 1777871.7 0 0 7421946.7 0 1229575.4 0 945905.4 2434991.7 0 0 6336325.3 8418883.1 0 0 0 2202315.1 1850933 0 0 0 0 0 0 1394985.2 787540.1 407108.3 8565244.9 2305663 0 0 418080.1 6474297.6 6043515.5 28381346.8 1218250.9 246.1894_30.9 C01255;C11332 N-(6-Aminohexanoyl)-6-aminohexanoate;Leucyl-leucine M_[+2];M_[+2] Multiple NA;NA 246.1894 30.9 2;2 246.6591_257.2 791582.4 949224.8 1189959.4 1229110.2 670274.6 515930.4 772833.3 1114572.8 517298.6 660393.9 761943.2 542409.8 692058.1 786416.6 787335.5 769408.7 556869.4 896314.5 656655.2 798983.4 1241163.2 678094.9 715298.1 346911.1 926703.3 590746.2 901840.4 658898.7 583952.9 1270419.5 927057.4 1265504 629773.4 891424.1 890715.5 572401.2 1040228.2 880633.9 1157950.4 531694 1064738.6 524252.6 799192.1 1043453.4 1635303.5 930551.5 1222617.5 661257.3 738275.6 1487874 1144142.3 1161013.5 1237380.3 999888.2 1145986.1 1202907.1 447260.2 1161096.6 772913.3 1085376.6 717904.5 1290958 763131.5 1272612.4 1008867.7 658800.4 737958.8 767794.6 888638.9 725372.1 735496.2 1562298.3 1352170 555814.4 1178238.2 884039.9 952102.4 854623.2 793373.8 581882.1 804757.7 814267 907321.7 661379.7 1234897.1 710526.2 860087.3 792246.9 576531.9 751200.3 981695.9 1221364.7 544436.2 463989.7 711335.9 752721.3 487018.4 874785.4 415129 363410.5 484568.2 1132335.3 1090508.2 943136.8 1187194.2 784449.1 642971.3 401403.8 661207.8 661170.5 1323842.5 929779.6 721327.3 749361.2 778837.6 1464872.7 771509.8 1331058.8 999798.1 1127088.1 878342.9 743093.2 1164312.7 928055.5 989574.3 762039.5 923641.9 1044441.3 437975.2 746953.3 815773.6 686253.5 293993 393903.9 485210.6 967127.7 406102.1 1525853.9 918001.3 730782.3 683504.4 776136.5 1104154.7 937431.1 813444.1 904881.6 1102096.7 856847.9 985850.1 1137299.6 607418.2 814925.4 676289.7 597656.3 1295737.1 1077209.6 636296.9 1215250.8 771700.4 532798.4 1068042.6 743726.6 697690.5 997784.2 760498.1 906488.2 1198651.1 1444630.5 593177 660248.8 632264.1 819377.2 665752.9 670061.9 936823.5 1558063.9 676849.6 751118.7 856836.3 847160 1142969.9 236424.8 667343.5 1123741.1 1025524 1085666.8 1086354.7 793884.8 1020080.9 576885.4 550009.2 866265.2 1071750.7 1229383.5 687388.4 718297.5 542697 450191.6 952976.8 1169396.7 676629.5 819867 511581.9 1651087.6 779410.1 991029.4 1144980.6 717384.2 696636.3 1262209.1 924138.8 428239.8 820769.4 1091488.2 1172976.8 706048 505768.7 1212983.5 1063876.8 560280.8 1134361.1 678143.7 778374.5 674054.3 1173485.1 847158.9 984604.4 825970.5 882885.9 977699.2 1278107.8 474565.4 1021082.3 632183.5 741720.6 724107.5 555066.5 676850.5 703031.6 980244.8 507554.7 1221786.7 1082269.4 630736.1 469179.2 1332420.9 789372 246.6591_257.2 C09250 Usambarine M+ACN+2H Unique NA 246.6591 257.2 4 246.6592_136.7 4114092.8 7479606.3 7008120 5813697 4230262.3 5360171.7 3379362.6 2558857.4 5543624.2 4303302.4 5471322.5 5034712.4 4748115.7 3794587.6 4463157.8 5385464.3 4703325.6 5308343.5 5823139.1 4712993.3 5587983.6 3035872.8 3653631.2 5874296.5 4746591.4 7100388.9 7691422.2 4713361.7 4944211.9 5093510.9 3210608.2 4124980.2 4323128.2 4177623.8 2056782 2312959.9 5500363 3287712.9 4955349.7 3816110.1 3580205 3748673.6 3677799.4 4601724.9 2532031.4 5335611.4 5213352.3 4236292.1 6085465.3 3525440.2 9221915.8 10132697 9210041.7 9395090.8 4392253.7 4383156.5 4853997.2 3374060.4 4260211.4 4545981.6 4579974.4 3605100.5 4716981 4444353.8 4371162.8 3319570.6 4393013.3 4526016.5 5005353.7 4198195.6 4629423.3 3189959.9 3720167.8 4463242.9 4721455 4761493.4 4534668.4 4550617.6 4882637.1 3457734 4815780.6 4425537.7 5173220.8 3161848.2 3599253.1 4431163.2 4524136.6 3653971.4 4526292.1 4024746.3 4419990 5179446.4 4913538 3937119.2 4599733.6 3213261 4790169.6 6090023.5 6521578.6 8008456.7 4582514.6 6140766.7 6680769.4 4877654.4 4471489.6 5726839.9 4158275.8 2764368.9 4222417.5 4887948.7 4679098.5 4304189.2 4323200.3 3759014.3 4550435.5 4555385.6 3604824.8 5381812.5 4236544 3016151 4244638.4 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6994143.3 5622954.8 22633380.6 22399992.8 6292670.6 4751452.5 3978857.3 3972076.7 3214439.9 5381013.8 4301820.2 14636193.1 5058462.9 5214394.3 3948372.1 6751568.4 3261482.6 3370542.5 3636835.8 5945777.2 1712298.7 3597521.9 3943041.4 17910206.7 16064052.5 29449954.3 5024895.7 247.0279_59.6 C14426;C18468;C19136 Acephate;OS-Dimethylacetylphosphoroamidothioate;Imibenconazole;ANTU;alpha-Naphthylthiourea M+ACN+Na;M+2ACN+2H;M+2Na-H Multiple NA;NA;NA 247.0279 59.6 4;4;4 247.0503_245.1 3386460.1 3534723.9 1243743.4 2747090.8 2504697.5 2352422 1745953.7 1497866.3 2245535.3 2316906.9 2326955.8 2669331.4 2237344.9 1549577.3 2457080.1 1911184.3 1551812.2 1415359.1 2104086.1 2047526.2 410759.9 1623131.2 2631611.1 983463.4 3032476.5 3105328 3315342.7 2181940.6 1443596.2 2233177.4 2884091.9 1797650.5 1817913.5 968362.2 1187345.5 1914025.8 3889198.9 1833394.8 818637.6 651217.4 528484.6 466285.3 755723.5 0 1000184.8 636269.1 938876.2 681455 1138138.1 1007326.5 0 0 0 1665155.6 1177681.8 577730.8 1790401.5 1915348.3 1208417.8 397890.5 704248.9 0 1755753.1 2027622 1050386.9 2405416.7 1090369.3 880418.2 1724905.1 0 1891100.4 1966392.6 2331250 2196374.6 0 0 1530081.1 0 2826120.4 1661044.5 1163170.4 0 0 869868.3 1467614.5 1281728.2 2663230.1 0 0 1367214.4 0 1634659.5 1631887.4 991320 1695807.6 496329 2787995.3 1052389.5 548127.1 0 0 1178417.4 0 1208193.1 633633.2 2206917.5 724738.2 2094029.4 742761.4 0 1351640 980992.7 540434.2 2005413 1259678.4 2301997.2 1809093 0 2039166.3 1066519.3 1683569.4 0 1299736 800352 1856268.1 1811725 2243719.8 1464112.6 2160169.1 1287349.7 855744.1 2528254.7 2070592.7 2243167.4 2231998.6 0 1076690.1 3664451 876489.4 71915.9 1648161.4 951388 1695806.2 1791892 914742.5 2380348.9 0 0 0 1637235.3 561099.7 1369332.7 1963436.3 662626.8 2269640.4 2230217.2 3368584.7 51279.5 1257395.8 2786703.5 2900785.3 619826.4 1734529.5 1452588 1425115.1 0 2393038.9 1832270.5 2095419.1 836378.9 1708863.1 624538.9 1456189.4 0 1188166.2 3007777.9 1232937.3 0 1781436.9 287732.2 1773335.7 2012388.9 1556361.4 1015051.2 2462479.7 551276.3 1649327.5 1169365.1 2649709.3 652613.7 166721.2 1528000.8 3076286.5 1324923.2 761566.9 1669638.6 1277559.6 0 1084229.9 1820716.7 1176182.3 446429.5 775862.4 1813300.4 1733875.7 0 0 944114.7 3022297 1676278.3 1662147.1 0 1485149 1825497 403356.1 436675.8 1892507.2 996982.1 1175819.4 1251772.6 1597742.6 141451.9 1080447.5 756353.5 923842.1 1678584.7 1411668.3 1708543.6 2222315.7 1937777.5 644899.5 3033445.2 2290450.8 2656908.2 1415130.7 1455112.4 3503868.6 1708468.4 1839975.9 1794948.9 666696.7 1441366 1638691.3 2175439.2 1398958.6 1075463.2 2969188.1 247.0503_245.1 C08117;C08400;C11254;C13142;C13698;C14010;C14265;C14335;C17239;C18728;C19425 Ceftibuten;Glucoalyssin;5-Methylsulfinylpentyl glucosinolate;Carmine;Carminic acid;Cefovecin sodium;Niflumic acid;NFA;Sodium cloxacillin monohydrate;Cloxacillin sodium;N-(p-Nitrobenzyl)phthalimide;2-(4-Nitrobenzyl)isoindole-13-dione;Pyrene;p-Hydroxyphenylacetothiohydroximate;Fentin acetate;Fluoranthene M+2ACN+2H;M+ACN+2H;M+2H;M+H+NH4;M+H-2H2O;M+H+NH4;M+H-2H2O;M+2Na-H;M+ACN+Na;M+2ACN+2H;M+2Na-H Multiple InChIKey=UNJFKXSSGBWRBZ-BJCIPQKHSA-N;NA;InChIKey=DGQLVPJVXFOQEV-UHFFFAOYNA-N;NA;InChIKey=JZFPYUNJRRFVQU-UHFFFAOYSA-N;NA;NA;InChIKey=BBEAQIROQSPTKN-UHFFFAOYSA-N;NA;InChIKey=WDQNIWFZKXZFAY-UHFFFAOYSA-M;NA 247.0503 245.1 4;4;4;4;4;4;4;4;4;4;4 247.0719_97.5 4122231.9 1579391.2 0 0 2336551.1 0 1755672.1 1559751.2 1735147.2 0 0 1781557.6 1894481.7 1026706.7 1182407.6 1480390.9 1511853.1 1331301 0 1268238 0 1879567.6 930066.2 1034349.4 1429059.3 0 0 1342109.4 0 1184658 1307734.9 1260639.2 553451 1332301.4 0 0 987630 1145137.7 0 0 1216005.2 1676251.8 1209250.1 2156168.4 1922142.9 1393643.8 2053761.7 2695649.4 0 0 0 0 0 0 0 0 1720411.6 1654408 0 0 0 0 1784250.5 1703218.4 0 2145009.1 0 2300651.9 2500888.3 0 1710466.1 0 1272438.6 856490.2 0 0 1075104 2600935.5 1258274.9 2448092 1096070.8 0 2548676 1810233.5 599962.8 1816785.9 2052181.6 1277111.5 0 0 1754897.5 1324589.4 0 629169.5 0 1747351.7 0 368857.4 0 0 0 0 1459864.1 0 0 2015582.4 1119544.9 0 0 0 2192947.4 0 2141009 1791572.9 2065927.3 0 0 0 0 0 0 0 0 0 0 1765634.9 1602656.7 535701.3 1808644.6 0 0 0 0 0 0 0 0 0 0 1864528.6 1287385 402837.4 973523.7 0 0 1283956.7 0 0 0 0 0 0 0 211223.8 1462057.4 0 950348.7 1303383.9 1920632.8 2080346.5 1183588.1 0 1907009 1116892.7 0 0 1654304 2079350.2 0 2256825 1542548 1195567.7 1041941 0 0 2459011.2 1629419.4 0 0 0 1244489.5 411411.8 0 1339163.3 1237398.6 0 0 0 0 0 0 1417173.9 2122251 0 0 0 0 0 0 0 0 0 0 0 0 0 0 790600.3 1708485.5 2256197 2551584.7 0 1748416.8 0 852500.4 477497.3 2249648.1 1602364.7 0 1933272.5 0 0 0 0 1742631 0 0 0 1706529.9 1578497.3 0 0 1307378.9 1291066.8 0 0 0 0 0 0 977265.5 0 620788.4 0 0 0 0 247.0719_97.5 C11736;C12739 5-Fluorodeoxyuridine;Floxuridine;5-Deoxy-5-fluorouridine;Doxifluridine M+H;M+H Multiple InChIKey=ODKNJVUHOIMIIZ-RRKCRQDMSA-N;InChIKey=ZWAOHEXOSAUJHY-FIVUIVLSNA-N 247.0719 97.5 3;3 247.0825_100.3 1848797 0 0 0 0 0 0 0 0 0 0 0 697978.9 0 0 0 706152.4 752427.3 0 1139813.6 0 0 741217.1 792716.3 0 0 0 0 0 0 0 1044527.9 935651.4 722192.7 0 0 0 754907.6 0 0 1191251 0 1197748.6 2735923.8 0 2319180.8 1487840.9 1717626.8 0 0 0 0 0 0 695804.3 0 0 0 1932405.5 0 0 0 2791188.1 788735.5 0 1689927.3 0 976345.4 0 1909888.7 771851.7 2113042.4 0 0 0 0 0 0 0 1595896.8 1192130.8 2509824.5 1688252 1229333.1 0 1346477.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 823515.9 0 0 0 0 0 0 0 0 1285322.8 968374.3 0 0 0 1175936.1 0 0 0 0 0 2081243.3 2161720.2 1426864.6 0 0 0 0 0 0 0 0 0 0 0 1556667.4 695806.8 449407.9 0 765403.4 708333.8 944055.6 0 0 0 0 0 0 422041.6 0 0 0 0 0 0 1203136.4 0 0 658810.2 643755.4 0 2060978.5 0 945771.7 0 630542.5 1104865 0 0 0 0 0 1813788.7 0 0 0 0 0 0 1914999.1 0 0 1274492.1 2013188.8 0 1244513 0 1641882.2 1496248 0 0 0 0 0 0 0 0 0 479008.9 0 0 1835701.2 0 1473073.5 0 0 0 1325602 0 0 0 2757106.9 0 0 0 0 0 2108190.5 886526 0 1389789.8 1010899.4 1068670.1 0 0 0 936159.4 0 0 0 0 742555.7 0 0 0 1479469.3 0 0 791945.2 0 0 0 0 247.0825_100.3 C01630;C02243;C06821;C10949;C12422;C12423;C20316;C20568;C20570 Xylobiose;8-Oxocoformycin;Amiloride;Nicosulfuron;Methyl aklanonate;Aklanonic acid methyl ester;AAME;Methyl 45-dihydroxy-910-dioxo-3-(3-oxopentanoyl)-910-dihydroanthracen-2-ylacetate;Aklaviketone;Methyl (1R2R)-2-ethyl-257-trihydroxy-4611-trioxo-1234611-hexahydrotetracene-1-carboxylate;4-Nitrosobiphenyl;beta-L-Arabinofuranosyl-(1-2)-beta-L-arabinofuranose;alpha-15-L-Arabinobiose M+H-2H2O;M+H-2H2O;M+NH4;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+ACN+Na;M+H-2H2O;M+H-2H2O Multiple InChIKey=LGQKSQQRKHFMLI-BCPXLOOFNA-N;NA;InChIKey=XSDQTOBWRPYKKA-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA 247.0825 100.3 4;4;4;4;4;4;4;4;4 247.0933_58.5 0 0 0 0 1002098.7 1344579.6 164034.7 1797508 1680557.8 715459.4 3394544.4 1546810.9 890759.5 1550292 3240057.3 990009.4 1415316.3 964714.3 2380869.1 653987.2 1421465.5 556427.5 1803819.1 1413695.3 699374.1 0 0 2644312.4 581606.6 331368.5 2315528.8 3489021.1 2025542.3 795384.2 0 7401239 1503701.3 490769.1 1219819.4 0 1637541.6 0 3631688.2 0 0 733599.7 1053646.6 0 0 0 0 0 767180.7 2262102.7 758115.9 2967074 758797.9 0 0 0 0 0 0 642155.2 0 0 0 1839538.5 2223435.9 0 0 1013594.5 0 0 0 432625.8 0 0 0 0 0 0 0 4697236.5 0 5485617.3 1052109.1 1195111.9 0 1418267.2 558775.2 0 1673811.4 803561.8 0 0 0 0 0 0 0 0 0 973850.9 0 2152703.5 620375.8 5297578.3 0 842147.1 983291.3 0 0 1326792.5 0 2578767.7 1142878.4 0 330759.2 851215.9 0 0 0 0 0 566593.8 0 0 3088510.5 1959953.3 0 3801685.2 0 864260.9 0 0 731241.1 0 0 1381621.5 837232.6 0 0 2254799.1 520885 420581.1 0 0 1732117.5 0 0 0 2190969.6 1981251.9 0 375343.3 3652434.4 5073098.9 3329390.6 757913.6 1717528.4 0 2392798 2332983.6 0 0 892394 949730.1 811539.9 804525.9 702418.3 1705249.2 0 0 0 0 4059795.8 1122845.8 822502 0 0 229312.6 3315707.2 527135.9 663601.1 1713841.8 0 2427348.4 0 0 0 289247.8 880721 0 446260.7 0 0 0 0 762643.9 0 0 1060238.8 1825747.9 834797.8 0 0 1043089.8 2139926.1 4381732.2 2346054.1 0 0 0 0 1380531.9 847767.5 1119710.9 1047083.5 488197.9 885220.1 984165.2 0 0 0 1445190.4 0 0 0 1157536.2 1845271.4 6699233.1 0 0 0 970009.7 0 1249599.1 4587216.4 1035775.7 1416534 0 1107645.1 0 0 0 0 247.0933_58.5 C00939;C02928;C03212;C04796;C04797;C08277;C10673;C11595;C14566;C14657;C14791;C14792;C14793;C16038;C17758;C17803;C19186;C20417 2-Aminoadenosine;2-Dehydro-D-xylonate;24-Dihydroxypteridine;Lumazine;Pteridine-24-dione;24(3H8H)-Pteridinedione;4-(L-Alanin-3-yl)-2-hydroxy-ciscis-muconate 6-semialdehyde;5-(L-Alanin-3-yl)-2-hydroxy-ciscis-muconate 6-semialdehyde;Sebacic acid;Decanedioic acid;Aspidinol;E3040 glucuronide;Diethyl adipate;Diethyl hexanedioate;23-Diphenyl-1-indanone;23-Diphenyl-1H-inden-1-one;23-Diphenylindone;(1R)-Hydroxy-(2R)-glutathionyl-12-dihydronaphthalene;(1S)-Hydroxy-(2S)-glutathionyl-12-dihydronaphthalene;(1R)-Glutathionyl-(2R)-hydroxy-12-dihydronaphthalene;2-Amino-1-methyl-6-phenylimidazo45-bpyridine;PhIP;45-seco-Dopa;Dimethyl suberate;Octanedioic acid dimethyl;2-Amino-9H-pyrido23-bindole;2-Amino-alpha-carboline;A-alpha-C;24-Dihydroxy-6-pentylbenzoate;Olivetolic acid M+H-2H2O;M+2ACN+H;M+2ACN+H;M+NH4;M+NH4;M+2Na-H;M+Na;M+H+NH4;M+2Na-H;M+H-2H2O;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+Na;M+NH4;M+2Na-H;M+ACN+Na;M+Na Multiple NA;NA;NA;NA;NA;InChIKey=CXMXRPHRNRROMY-UHFFFAOYSA-N;NA;NA;NA;NA;InChIKey=HBBDHJOSZGOTBV-ADUILPAYNA-N;InChIKey=HBBDHJOSZGOTBV-RXLYSQLDNA-N;InChIKey=UWBZAZWPTVBBEL-ADUILPAYNA-N;InChIKey=UQVKZNNCIHJZLS-UHFFFAOYSA-N;NA;NA;InChIKey=FJTNLJLPLJDTRM-UHFFFAOYSA-N;NA 247.0933 58.5 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 247.1141_68.8 0 0 0 0 0 1261842.6 1558326.6 0 2861268 0 710151 2045290.8 0 0 1440865 1156891.1 1688763 0 0 1799320.5 6066285.8 0 0 0 2220242.8 0 0 0 4396436.1 0 1566608.7 0 845533.2 0 0 1205229.6 803710.2 0 1595207.3 0 0 0 0 0 2493714.4 0 1433515.7 0 0 0 2104075.5 0 0 0 1333736.8 0 3064075.9 0 0 0 0 0 0 1334625.4 0 0 5575603.3 1503602 2136700.5 0 1405251.5 0 0 0 0 0 0 0 0 0 1732497.4 0 5687910.1 0 0 3619186.2 1855361.3 2049843.8 0 0 1636351.9 1143692.6 1335993.6 1343247.2 0 0 0 0 713069.2 1188073.2 131721.1 0 0 1338441.4 0 1561847.9 837684 2181651.5 0 2265742.6 0 0 2551424.6 3623615.1 1047793.8 2337142.4 326145.5 0 4726372.1 2117270.6 0 0 0 0 2734845.6 1145291.2 0 0 376628.9 2444044.4 3059044.2 0 3265201.6 2532081.1 0 0 1623042.8 0 2457224.9 2040896.8 2137740.1 0 0 0 0 2130590.5 0 0 0 0 0 0 0 0 0 429899.9 1146368.5 2030335.4 0 2491417 0 0 805912.2 1622689.7 0 6792611.2 1488828.9 2075566.3 0 1919250.1 1390800.2 0 0 0 0 0 1281920.2 3740854.5 3447053.4 0 0 1057525.4 0 1968719.3 2744124.4 1701823.5 1074122.3 0 0 1617539.3 0 1256607 2845761 0 1087190.5 0 0 0 1327568.7 0 0 0 1427351.1 0 2444804.7 0 7203221.1 1975532 0 0 2568078.7 0 0 2033184 0 0 2020399.4 2667619.6 1713571.5 2240463.6 1915863.7 4294942.9 0 0 0 1175214.4 0 0 0 2175464.8 3110114.6 0 1822531.9 0 0 1111639.7 1422829.9 808964.5 0 1696838.2 1598423 1139764.9 1184303.7 0 0 0 2402102.9 247.1141_68.8 C06970;C08752;C10878;C16577 Doxazosin;Bruceine D;Randainol;Codeine-6-glucuronide M+ACN+2H;M+2ACN+2H;M+H-2H2O;M+H+NH4 Multiple InChIKey=RUZYUOTYCVRMRZ-UHFFFAOYSA-N;NA;NA;InChIKey=CRWVOYRJXPDBPM-HSCJLHHPSA-N 247.1141 68.8 4;4;4;4 247.1288_68.2 0 2853005.2 0 0 0 0 0 833105.8 0 0 18915943 0 355045.9 0 0 0 0 4861757.3 9319290.9 0 0 0 0 9177556.8 0 614888.7 0 6838224.8 0 21706577.8 0 0 10249452.1 0 0 10735641.6 7106063.2 0 0 0 0 0 0 0 0 0 195466.4 0 515295.9 2842614.3 3928057.3 5312916.7 3576824.1 4523155.2 0 0 0 0 0 0 4809883.3 34434620.5 0 0 3256080.6 0 0 2284947.4 0 0 22541720.1 0 0 0 3293431.4 2948198.8 0 0 0 0 5609250 0 0 0 0 0 0 0 0 0 2825711.7 4190418.4 2199117.6 0 0 0 0 2746852.8 2522864.1 4242950.7 2641919.2 0 0 0 0 0 105950.1 0 0 0 0 0 0 0 13308005.9 0 2780457.2 13798031.5 0 0 0 18936386.8 0 0 0 0 0 0 6296231 0 0 11501446.4 0 0 0 9672498.8 0 0 0 0 0 0 0 0 0 0 3527027.2 6738863.6 7416510.2 7602026.9 1451185.9 0 0 3701832.2 0 0 0 0 0 0 0 0 6852492.7 0 5373305.9 0 0 0 5957922.3 0 0 0 0 2109424.9 0 3904258.7 18200988 0 0 0 11699648.9 60860.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1918132.5 4516880.5 1242910.5 1656559.7 0 0 0 0 0 0 0 17516877.4 0 0 0 0 0 0 0 0 0 0 0 0 492798.4 1249770.5 0 7951494.6 9305825 0 0 0 0 0 0 0 0 0 0 5784555.1 12838776.1 0 0 0 0 0 0 8874629.2 0 247.1288_68.2 C19972;C20424 24-Bis(acetamido)-246-trideoxy-beta-L-altropyranose;24-Diacetamido-246-trideoxy-D-mannopyranose;24-Diacetamido-246-trideoxy-alpha-D-mannopyranose M+H;M+H Multiple NA;NA 247.1288 68.2 3;3 247.1441_42 98889384.3 24213800.5 12249987.1 14779534.4 12054731.7 24763042.5 11587437.2 41847653.9 33827092.8 393783792.8 96933890.4 285728235.5 0 36773688.6 12483741.9 0 0 29104400.6 162871504.4 93246942.8 277016810 391385867.7 8656862.2 145078876.2 28906977.8 20067562.5 22931366.6 333040890.8 384346876.3 57231427.8 0 52838337.7 0 242583150.7 68783273.3 0 135637354.5 22329975.8 8883321.1 19592105.9 19294662.5 234737301.2 19831832.7 130402289.9 258735841.9 28014358.4 0 28647437.2 16403796.6 25126326 34248865.8 38644673.2 35245993.2 38139872.5 25555563.6 106625679.4 31714593.4 32638014.7 189945958.9 117005637.6 59267035.7 0 109172698.2 25727777.2 59879311.8 32585249.5 49134336 30665755 176820942.1 70522661.8 0 53336431.3 78142521.3 754751992.7 35506663.3 36304234.3 45766124.8 97811708.6 66545150.7 126488983.8 27114046.4 127585367.1 37842493.9 42497001.7 144723986.8 45612958.8 92576292.8 35331071.5 121022886.1 80137103.6 19768276.4 26111161.3 20830377 764359012.3 44878086 67068955.6 66968504.1 33579399.1 33351573.2 37783933.1 12278881 13621200.2 8315097.3 0 92838461.4 87023565.1 0 40179622.6 96663546.4 0 19368606.3 74051270.1 20299210.6 212783731.6 0 30255547.8 0 198547065.7 48490169.2 0 12829450.1 234189449.6 133237372.1 11091928.6 0 0 388489449.8 99867412 0 0 454856687.8 387577939.3 116072087.8 92015851.9 412606614 456609850 0 0 0 92704294.6 0 36968054.3 12742107.6 85571550.1 1668872 0 7150053.8 12149382.1 16748132.1 52419658.4 60794268.4 23292285.7 75683058.8 0 2090650.5 0 61132825.6 5640739.6 6509761.6 163346587.9 131668369.1 220649744.9 0 12834713.1 13051717.4 87286978.2 0 270735972.7 352345518.5 66180347.3 10616134.8 182542335.8 122759884.3 51031975.4 32187181.3 3384895.8 0 166184912.2 74931109.9 125918796.2 348331036 52215988.3 323631670.3 0 15644797.8 0 0 106427658.8 66315845.8 0 191662094.7 0 74355169.3 11377673 0 120347921 52104468.3 46674028.6 49356850.6 40937650 29064147.2 25909392 75211267.7 157137120.8 9058374.5 90679946.2 71188064.7 33159406.3 24224816.2 109785825.4 644035072.1 716513551.5 29612121.6 0 96469163.1 70074580.4 25091208.1 16592543.4 56090631.4 11867186.2 998575.6 66597810.8 27131924.2 27136841.1 121628550.4 0 99287470.6 103341801.8 48607893.5 80593203.3 16340735.9 120294502.6 61107574.7 56082971.3 0 71846729 24181582.7 0 134597682.9 36402402.1 9526660.1 0 1606769.7 28624038.5 31572036 36473343.5 46269830.1 247.1441_42 C09213 Hypaphorine;Lenticin M+H Unique InChIKey=AOHCBEAZXHZMOR-UGPWUYPHNA-N 247.1441 42 3 247.1734_39.9 0 1410821.1 5486905.3 0 6801397.5 11292822.2 8591647.9 24719675.2 11966843.5 0 22019409 0 22654193.1 14473954.7 13182382.4 13634594 16378326.3 29724738.7 27680316.3 1948113.1 0 0 13496282.8 6407407.3 3747046.2 0 0 19194256.6 0 2867452.7 15394296.5 28692091.3 18427561.6 0 12999539.9 11025212 7704475.2 13250651.5 22180169.3 27199318.3 10049137 0 4328442.5 0 0 34544996.7 6343831.7 29766393 4911422.6 0 3465634.2 5487010.9 7247550 4828024 12012845.4 7782318.4 10030164.8 12344069.3 0 0 22286321.4 24940428 0 11893675 19851457.9 18790475.6 11753284.1 9785768.8 0 17333872.9 22071821.5 19327939.6 14905510.4 0 10279469.3 10670151.1 13973477.4 64968905.6 0 0 10583778.2 0 26276770 15962423.4 0 9817720.6 0 19575964.3 16863465.4 0 12940214.7 9915442.1 9108572.6 2543063.3 17870368.8 0 8408032.3 8152087.4 6830866 4105354.9 3932994.1 0 2505543.5 21756618.4 0 0 17513890.5 8375513.3 57111125.7 23373761.3 20188926.2 16381159.6 21518257.5 0 13690786.9 8446594.2 12105043 0 4821265 11686362.5 13316070.9 0 0 0 15298759.8 3637823.2 0 5411199.2 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247.9556_97.6 - - - - - 247.9556 97.6 4 247.9731_89.2 0 0 0 0 0 1635456.6 1790769.5 2395556.6 979087.4 0 3088485.9 742848.4 1509549.3 767659.7 1767638.7 1521225.3 0 2026523.3 964097.9 1667341.6 850633.2 743626.5 752145 2103367.3 2387967.1 0 0 0 878057.4 0 0 0 0 0 1635014.6 1386195.5 0 1717969.9 2643858.7 834974.3 1224408.9 1731074.6 1087161.4 0 1313741.9 0 698338.8 870327.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1609257.1 1228946.5 0 366690.9 1213072.2 1688176.8 0 1167111.9 2809919.4 2035337.7 0 0 0 0 0 0 0 0 0 569433.3 0 2494913.2 2298219 1656933.6 0 1369428.4 1181019.1 984985.2 1485244.8 0 1816576.8 0 621694.1 1249620.4 1278302.3 0 0 0 0 0 0 0 0 0 0 0 0 0 2984630.4 1172850.1 0 1852944 0 1195911.1 2394490.4 2926589.2 0 1760082.3 0 1222100.2 1212566.3 0 0 582928.1 0 1193351.5 2263887.7 581929.2 1153963.5 1105855.7 2022474.8 0 877138.5 1521043.8 979310.3 0 856076.4 0 1762343.4 1079415.4 1942211 1082964.2 1442107.7 1137095.1 0 0 0 0 0 0 0 1702871.8 1224171.4 1535402.5 2304049.3 0 518173.8 1061982.7 2130607.8 1421020.5 2575649.6 2035854.8 1178056.1 765079.1 1841762.1 0 2418705.9 1283692.8 2119384.7 988225.3 896326.7 0 0 1801135.2 0 0 1517820.7 0 1735715.1 1787034.6 1293705.5 2393882.7 767577.3 1239698.8 932567.9 1778956.9 1280805.4 1130414.6 583741.3 3282966.1 1639180.2 2474524.8 0 696578 0 0 0 0 0 0 1255637 0 0 1627340.4 0 0 501367.5 2060350.4 794619.7 0 801751.7 1208505.6 1704103.8 1777425 1726987.4 1971198.8 1486616.4 1448906.1 0 1811035.4 0 0 1096845.3 0 1241023.1 2306958.2 916605.4 1115695.2 2111485.5 965446 1139102.2 1303460.1 0 0 3138937 0 1012094 865031 2933040.7 1578193.1 1291065.7 0 0 0 1078849.8 247.9731_89.2 - - - - - 247.9731 89.2 4 248.047_104.9 2233753.7 889079.7 0 0 2282450.9 3042049.4 2492159.4 0 2380373.6 1400154.7 1421848.9 1602168.3 832892.5 1389685.9 732615.4 723478.2 1573826.6 3133348.3 2730536.2 2369421.9 2557857.2 3203203.3 2133556.9 1704993.7 3106897.9 859021.2 676829.7 3787422.7 3085313.5 2931857.6 1882403.7 2908430.2 1410820.3 1711192 1414019.3 1304828.5 1182589.5 1605678.5 523658.9 1357884.7 1178511.9 1783643.7 1107593 1305631.4 0 2495337.6 1103791.8 1701038.5 1049011 1469533.8 1413566.6 2774459.1 1410348.8 1501528.7 1186857.7 465425.4 426210.9 1652932.5 2500451.7 2032618.4 2598728.2 3057010.1 1965961.8 1362517.5 1752444.1 2313224.7 2869066.1 1048857.1 2070726.6 1352980.2 2521034.6 905174.4 2263935 2656424.9 502830.4 751344.1 1288972.9 3545618.5 1984864.1 1998906.9 2522336.5 3125822.3 1897654.9 980201 2092118.5 1231863 1566663.2 1708170.3 2600385.4 2575327.2 2864729.4 1723524.3 3426200.2 1751497 977866.4 2868640.1 3227115.8 297726 0 1374929.2 1953868.9 471699.7 743617.9 2361087.3 2287643.7 2361029.6 3819063.8 2869495.1 3628651.3 2047663.9 1509684.8 2035125 1785758.3 1927616.2 2448069.5 2613617.3 1621301.7 512832.6 2555633.7 2267817.1 2228321.3 1075260.2 3421323.4 453582.3 986637.4 3080937.7 3261271.2 1658947.7 1664891.2 2070684.5 2217029.7 2618595.4 2018064.9 1763478.7 2020112 2174372.6 2344199.9 0 1762579.4 1274967 1122826.9 2947639.3 1714375.9 620553.2 2453063 1866866.9 0 692924.1 591646.1 5128218.2 1217189.2 703026.7 1214451.5 1544679.7 1231364.7 1305184.5 1253912.6 926147.1 1851267.1 2124562.2 3025731.6 3091597.4 1654277.3 814337.8 2348837.8 1763880.6 2761501.5 1373430.7 2033706.5 1271853.1 2028403.9 2022409.6 2575621.7 898800.2 792450.8 1074415.3 1491497.4 3398312.8 2044431.3 2487702.6 2003926.1 916148.6 658616.1 524954.6 1665437.8 2018112.2 1211614.7 2095544.4 2116038.4 1229126.5 2166743.9 1361973.9 1594654.2 2519218.1 1504698.4 2025748.5 0 1195848.9 2753379.2 2041151 0 0 2050069.3 1712376.8 2130596 1079197.4 3731311.4 2522337.6 994556.3 1628224.9 2006229.8 3506876.2 3902052.9 1423214.2 1300319.5 2422277.2 2417474.4 1068542.7 1092967.4 1472942.4 3177004.3 2685448.2 729546.6 0 780130.9 2132139.6 2627192.9 2002883.4 898275.9 1637950.5 1254117.5 1662174.4 1190579.4 640297.2 0 1082022.7 630915.6 2505197.5 1622452.9 1724249.2 3292400.6 2289641.8 2541162.8 794273.6 766025.7 2153555.5 2428559.5 248.047_104.9 C11290 3-Chlorosalicylanilide M+H Unique NA 248.047 104.9 3 248.0867_70.8 0 0 0 0 0 469627.9 344499.4 0 0 373733.1 0 0 0 0 1933578.8 488099.4 411580.1 0 0 199556.6 0 208602.2 695309.9 0 0 0 0 1638634.8 0 0 755501.8 947926.4 0 0 2420.3 0 0 1197097.4 299248.1 214482 0 0 1206161.8 0 0 656219.2 358398 0 1008622.6 0 0 0 0 0 0 238641.6 0 659851.2 0 0 0 3589541.8 0 0 0 635709.8 458158.3 488703.8 0 0 238997 477343 320347.2 0 0 0 0 0 0 0 0 0 0 379902 0 0 0 1198662.1 0 469717.4 0 0 447504.3 0 0 0 0 0 0 0 418429.1 0 0 0 0 0 0 542736.4 0 0 0 0 0 2389697 0 0 0 0 149991.3 0 0 0 0 0 0 0 0 0 0 0 200011.9 0 929712.8 0 0 0 849988.9 0 0 0 0 0 0 0 135070 0 0 0 1658854.7 0 0 0 0 0 0 293447 0 0 0 0 292499.2 354411 0 0 0 0 360253.1 0 0 0 2902862.3 0 0 0 0 0 0 0 0 244347.8 0 0 0 0 0 461382.1 486777.1 0 0 0 0 0 406794.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 465473.3 0 0 0 0 0 0 0 0 0 0 0 0 162787.4 0 0 0 0 0 484905.8 0 0 0 0 0 2090735.1 0 0 0 0 0 110021.8 0 0 0 248.0867_70.8 C01779;C02193;C07313;C11822;C16516;C17243;C20249 Albendazole;Pyruvate oxime;Streptozocin;Zanosar;2-Aminomalonate semialdehyde;2-Ammoniomalonate semialdehyde;Indolylmethylthiohydroximate;4-Methylthiobutylthiohydroximate;(Z)-3-Peroxyaminoacrylate M+H-H2O;2M+ACN+H;M+H-H2O;2M+ACN+H;M+ACN+H;M+2ACN+H;2M+ACN+H Multiple InChIKey=HXHWSAZORRCQMX-UHFFFAOYSA-N;NA;InChIKey=ZSJLQEPLLKMAKR-GKHCUFPYSA-N;NA;NA;NA;NA 248.0867 70.8 4;4;4;4;4;4;4 248.1483_42.6 53025244.3 23481188.7 11593557.7 7930020.9 25919538.1 13803484.8 23119665 27072981.2 24870410.8 124897068.2 28469852.9 52434614.5 18020004.4 12860212.2 17355393.9 8360554.7 6673198.6 14043804.3 45676339.4 28596260.5 48857718.5 51829224 15594421.8 36368796.4 16100510 13421434.4 14320832.8 55774035.7 46536409.6 36565399.6 7410438.5 24562544.2 16248217.8 66578248.4 30496462.5 17871084.4 31658445.1 16113734.3 21933796.7 14467697.7 10008001.5 48928347.5 19218527.5 32084138 114800805.1 15693365.3 10398439.1 21547408.6 8915524.3 14912947.4 17744582 21236380.3 13245840.1 16564950.6 26487215.7 36161316.5 18278077.4 20469076.1 48352402.5 40659127.9 27633507.4 16733934.7 37535322.6 18755800.2 19273471.3 18707728.3 20474052.2 21760528.8 50462356 33935227.1 11007662.7 25651684.5 26367700.9 141470503.5 19297711.1 16909725.9 25136702.4 35419662.9 23372565.9 37497683.4 16090765.2 44232328.2 12968481 23969724 42509281.1 18904885.9 40375559.2 17866759.6 40471972.3 33479039.8 13189362.1 19753001.3 15144793.7 137507911.8 20238602.6 24930337.5 30837552.9 11946171.8 14112614.3 20661497.5 15771314.4 7208931.8 3088066.8 25564520.4 50070842.3 47282399.4 26997013.8 22446510.1 33932611.3 23451510.5 16804879.7 34638486.2 28113877.7 45850075.2 28513583.5 26978449.1 2070231.3 57712707.8 32624281.6 8226209.4 22313515.7 55035046.4 34134454.3 4303093.4 29986950 24785167.6 41996076.2 37016466.5 31479260.4 12949834.1 80941343.5 99613355.5 28152643.3 23196966.4 75674566.1 104504888.4 23118161.6 7892225.8 8104512.3 36072488.8 13972979 28159537.2 10898382.2 32738293.7 8720798.4 27572211.8 829440.3 10253762.8 5392505 19870507 2150525.5 0 26721536.4 29434134.5 22393207.2 0 19274667 6066864.2 16648546.2 51073164 47922855.7 48294897.3 14213306.4 6997666.5 17297841.6 35311226.5 28296638.9 69682517.9 74670628.9 21012022.6 18118502.5 44822956.3 24551759 16180006.8 0 14087547 31180892.5 59589184.2 30677968.4 31322915.7 72731394 24857478.7 58638061.8 16410846.1 14652277.5 18520286.2 49302527.4 50669440.3 46494992.9 3960822.9 50878466.2 12701910.4 21355042.8 12541054.7 45425232.4 34396454 25331924.6 4034647.7 22980275.2 18492115.1 13589661.8 8214034.1 37400690.7 47187076.3 28864154.2 46347473.7 30514027.5 16969726.3 21111365.9 37716719.7 116724985.3 124555557.7 14588500 21556866.5 31374089.7 50423209.1 23984281.3 34420148.7 13455590.7 13958238.3 23790115.3 28630055 8854901.6 6558264.7 49767219.9 30186197.7 40501165.2 35342492.9 31912204.6 6901734 34142864.1 49885324.2 18797056.7 22941211.5 5088930.4 29893497.8 6632318.2 22217932 46149621.3 7976534.4 14793127.7 8998574.3 23433228.7 9755205.5 9685721.5 13059724.6 24698290.4 248.1483_42.6 C14186;C14924;C15694;C18768;C19106;C19953;C20543 Prometon;24-Bis(isopropylamino)-6-methoxy-135-triazine;3beta21-Dihydroxy-pregna-579(11)-trien-20-one diacetate;Epothilone C;Terbumeton;Secbumeton;Cytochalasin A;(7S13E16R21E)-7-Hydroxy-16-methyl-10-phenyl-24-oxa14cytochalasa-6(12)1321-triene-12023-trione;Terpendole I M+Na;M+2ACN+2H;M+H+NH4;M+Na;M+Na;M+H+NH4;M+ACN+2H Multiple NA;NA;NA;NA;NA;NA;NA 248.1483 42.6 4;4;4;4;4;4;4 248.1571_98.7 0 976249.1 10154785.2 12854762.8 433121 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14583573.9 18688990.9 837778.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9631238.3 10947875.2 8496810.5 7016051 17237436.5 19970197.3 1817136.9 0 1334605.6 1243599.4 0 0 0 0 0 0 0 1358108.5 0 0 0 0 0 0 0 0 16649508.1 21344698.3 0 0 0 0 1179891.1 1649828.6 1159434.8 0 0 0 0 0 0 0 0 0 978799.8 0 0 0 1076368.6 10395412.1 13969790.4 8795007.8 7598401.6 16952845.6 18907669.1 2664491.4 1798521.2 0 0 1272878.5 1237869.2 1147862.9 0 0 0 1341703.4 1262831.6 1209966.9 0 0 1105041.7 0 0 0 0 13419330.3 2367498.9 0 1553484.4 0 0 0 0 0 0 0 0 0 0 1451933.7 0 0 0 0 0 0 1319916.9 0 18163895.4 19970897.1 13763293.2 7114358.2 10091090.5 9111375.3 3341766 2154890.7 0 1810736.6 0 1697967.6 0 0 1977137.6 0 1664643.9 1629020.6 0 0 0 0 2500533.8 0 1592635.7 0 0 14879448.9 11163922.9 4006418.9 2889158.8 2404363.8 2387171.4 0 2363808.8 1889371.1 0 2125926 0 0 0 0 2495803.3 1757295 1972543.5 0 0 0 0 0 21506739.5 17174710.4 13510894.3 8637015.4 17160493.9 21423195.3 4425477.9 0 2909123.9 2731848.1 0 2289896.5 1995243.2 2111472.6 0 0 0 2100869.8 0 2314200.6 2150319.8 0 0 1906695 0 0 20654753.7 26603817.9 3931536.9 2733815.1 2462074.5 2391256.4 1961043.2 0 2160828.9 1856707 0 1821915.3 1496003.3 0 0 2007449.6 0 0 1743139.9 0 1793515.3 10099399.1 11529444.7 7892176.1 2787914.5 248.1571_98.7 C08676;C09103;C09990 Delcosine;Grayanotoxin I;Rhodotoxine;Thiobinupharidine M+ACN+2H;M+2ACN+2H;M+2H Multiple NA;NA;NA 248.1571 98.7 4;4;4 248.168_26.9 4623856.9 4145266.2 0 0 3923330 7562145.7 5213224 5052360.6 7108154.4 16622399.5 5983403.1 6161433.8 4685759.3 4057069.7 6571553.6 4417968.3 4268719.4 5409466.1 8162610.3 6191985.2 8708157.5 11280714.5 4657444.8 4472927.9 5635796.2 0 0 6780061.6 9212687.5 5727314.8 4978786.5 4898608.7 4067420.1 7016674.2 5503165.1 3772915.8 5731230.9 5674589.3 2917695.7 6592228.4 4559402.4 6893738.6 7643304.1 5552845.9 14048085.6 7804044.6 4335231.2 3174859.7 0 3683686.6 0 0 0 0 6287407 4795968.1 5487002.4 6871855.5 4835216 4870847.6 4164079.4 4273337.3 6201178.1 4383171.7 4538312.5 8815793.2 3280678.4 4519220.9 5701411.7 12900982.7 4347247.6 8709352.2 9558363.3 10886416.4 0 0 5500904 8351996.9 4475349.4 7165305.4 4088691.1 0 3310739.9 2987632.9 5240842 8093744 5572360.7 3051980.9 5734656.5 8185471 2884749.9 4766715.4 2197087.4 11409092 4388185.8 5443292.4 9000181.5 0 0 3765440.6 2579282.4 0 0 4121062.5 9135344.6 6096649 7229381.8 4535656 9014426.1 6802620.8 7560299.2 4293035.1 9069156.2 3190878.9 8858977.3 8694700.4 5689738.2 2351615.4 6221849.7 5844417.7 2159053.2 7461470.4 3300096.3 0 8707362.7 10114447.4 3090533.6 3016471.8 4742738.5 5931514.5 4395336.2 7205536.1 5162171.3 6635740.8 4562763.7 0 4140797.7 0 4746378.3 8988332.5 7062130.7 12391229.9 1833807.6 0 5829679.4 9093501.3 0 0 0 5310449.5 0 0 3616567.3 2621037.1 7298078.9 3159256.1 4049709.5 2537647.8 3069577.2 5316025.5 7075640.3 5024044.5 4261843.9 5804649.2 7864814 9393830.9 6874020.7 8083018.1 7461363.3 4135810.1 4625607.1 10228773.6 6308853.2 0 2299694 3216267.2 5600242.2 4529348.2 14445798.8 6452958.3 9538185.3 8687025.8 6807184.6 5102716.3 4892291.4 7964129.1 9892866.5 5414120.9 9460096.3 3534636.6 3871629.3 4478591.1 5716041.4 6903652.9 10016270.7 5318620.5 0 0 0 0 0 0 8699239 5495811.8 5989980.1 11790647.7 7588770.4 4678138.7 6015919.1 6155855.6 7030012.5 5088309.6 6789050.8 2924592.8 9138654.4 4557179.9 10231795.7 9718738.1 5756772.1 8732787.1 5823644.5 6645742.4 0 0 5875088.1 6308285.3 4692200.4 5811394 6190866.5 4393125.1 11540500.1 5451361.5 7714195.1 6543544.1 0 6480910.3 3326658.9 5765155.6 5787209.3 5078378.9 457035.7 5643643 3770582.4 0 0 50391.5 3273161.1 248.168_26.9 - - - - - 248.168 26.9 4 248.6494_24.1 4365940 1928000.9 0 0 1470173.7 949994.8 1602761.1 1539459.6 892778.5 1090779.5 556310 666240.8 994938.5 2090903.3 1737976.7 1574478.5 1987718.2 747147.9 1204253.6 2192738.5 2373605.6 645825 904792.8 1003045.1 1219329.7 0 0 1215418.2 1256091 1140317.2 3370135.6 2006860.6 1610025.9 1471056.4 1471923.6 1263319.8 2160697.6 1424883.6 970833.2 1278769.9 1826905.3 1465624 1001042.1 2010822.6 1867105 426949 2090986.5 776239 0 0 0 1365168.4 0 0 2214932.1 1176844.2 1188212.3 2108314.4 2270545.1 1295900.6 1084666.9 4260220.4 1734732.2 718059.1 888863.5 2923574.9 1030671.4 1409853.5 1249689 920624 1475472.4 1046318.9 1398453.7 2286943.3 0 0 1419311.8 1471556.1 902849 845842.7 432216.7 1417194.3 2626519.9 1049755.2 2258804.2 1539561.2 1006780 2142062.2 1204208.8 697245.8 763769.8 775326.6 1495329 1353390.5 2398795.3 1150301.2 1263275.5 0 0 0 0 0 1419302.2 1048373.4 928785 649217.6 2836692 1116383.6 2156278.7 1935081.5 997806.9 1396548.6 1275965.2 1827818.4 2406900 1209352.9 1352531.7 1262625.4 4364457.9 1576075 1242979 2489007.5 1437834.7 0 1126390.2 1808876.3 596581.7 1012223 976828.2 1838255.7 1093236.7 1553348.1 679855.1 1219782.3 2056763.2 868825.5 985767.9 984460.1 2901520.9 2020069.5 643387.4 943175.5 1504123.6 1637155.4 471713 1643949.9 0 0 0 0 0 0 2116713.9 3128224.7 2188966 1789825.3 3189392.5 810727.9 1946720.7 723113.5 708033.6 730650.6 1722435.1 987175.7 835839.1 1935291.5 2658106.2 1584786.8 1365987.3 2721686.6 3029443.1 1584556.7 1618881.1 0 0 326141.9 1346219.5 1106577.5 1159526.7 1248842.7 1330446.3 832300.2 1029340 1651442.4 698437.8 518585.5 519011.6 1300615.6 1027320.8 2017579.5 1363713.4 1125457.1 1324018.6 1242519.6 1736569.8 1516554.3 0 0 2584917 1036143.4 0 0 805375.8 341250.8 1983033.8 2042989.2 2215002.6 2737651.3 1218336.8 602560 1336288 729646.2 1694941.7 1802466.6 2845700 2188135.8 1296491.3 1745106.2 1094345.5 1490989.6 746231.7 2260546.5 0 0 1893099.4 541454.7 683282.3 1434759.5 1300182.8 2023823.7 1396291.6 2558665.7 1074517.6 1636551.7 313053.7 1092046.4 1332186 347173.9 868976.8 1019277 1103988.4 2626738.6 1431286.8 0 0 0 2486596.7 248.6494_24.1 C09180 Rhodojaponin IV M+ACN+2H Unique NA 248.6494 24.1 4 248.6586_98.4 0 2741089.3 3412227.5 4012798.8 671285.3 1512721 5027489 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4531007.2 6804426.5 786152.6 0 2352644.7 0 0 1425385.2 0 0 0 1328724.2 0 0 0 0 0 0 0 0 0 0 0 3021118.4 4109919.4 2512487 1760103.6 5459590.8 5783796.3 465104.5 0 844443.2 0 0 0 0 3605533.9 0 0 0 0 0 0 0 0 0 0 0 0 5021894.4 6979580.4 478191.3 2360011.4 0 0 0 0 0 0 2053175.1 0 0 0 0 0 0 0 0 0 0 0 0 3033952.9 4810633 2597722.5 1981612.6 4696643.9 6124773.4 520930 265189.7 1463104.4 0 0 1640173.1 0 0 0 0 0 165516 0 4276548.4 0 0 0 2499197.7 0 0 3684015.3 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6104292.3 0 0 0 5122756.6 1799426.5 2853375.5 1668348.7 545034.4 2274857.6 2277689.5 0 5729480.1 3937516.6 2104843.5 3016559.1 3800576.9 2127462.5 0 0 4258917.3 5642698.4 0 4237686.5 2510257.7 3217828.5 0 4410840.9 3202766.1 4113555.5 2066697.7 6587740.6 0 1826961.9 7172464.2 1898434.7 0 3107923.5 0 2977712.3 4625900.4 2910984.4 0 4257280.3 4545999.1 4299677.3 6786587.9 4828653.8 4381773.9 4259314.7 3717816.7 5931158.4 4352272.3 2997087.5 6576919.8 986422.8 1559550.5 0 1572007.7 2171465.2 5909092.8 3532674 3490797.1 5057175.8 4662872.5 2456856.9 3544006.3 2883003.9 4799282.9 3257612.3 4349076 2739676.7 0 4960615.8 0 3279336.2 4764874.4 4336936.5 3062642.9 4254429.8 3316447.3 2544227.7 3386619.4 3838155.6 7989237 2950928.7 2913433.3 3106280.6 4022248.8 4135702.4 3727171.5 3560597 3820311.7 3057284.1 2800253.8 13759190 4487901.5 4479147.7 3337350.4 2683350.4 4362564.3 3294264.9 3834522.1 7356501.3 4564111.3 2968572.8 1737772.4 1491141.4 1806147.5 2803313.6 6608930.1 2859365.5 4172640.9 4572562.5 4407060.4 5644982.8 2082435.1 5468750.9 4041730.7 6932250.1 4885420.9 2699268 3190354.7 6633094.1 3806496.1 3395920.9 4256526.7 3468627.9 5201900.9 5079617.6 5248777.8 3752138.8 1327661.5 3496497.6 0 5734473.5 0 5081499.5 1269771.9 2334442.8 2538990.3 1118473.9 0 3986939.2 4085478.9 3672629.7 5915442.8 6213914 5763497.4 2440059.4 4561671.6 0 7796184.2 3563252.5 2994532.7 4200552.6 395299.1 0 2581079 2729851.4 3720174.1 4069695.8 3708263.1 3844759.9 3196501.4 4155010.7 3642579.6 3390148.6 3297243.6 3874110.6 3699574.6 3510043 3478417.7 3755320.7 3791977.4 0 3932828.6 3858279.7 3653360.4 3554961.9 2462281.8 2868244.6 5423059.2 4653553.8 3722449.5 2906927.4 14470864.8 4304540.6 4031073.8 2709393 4446634 3702370.9 9051928.4 3484166.9 0 3448883.6 3591172.2 2849031.7 5184558.6 0 3375777.2 3075428.5 2874911.5 2531436.8 3731293.8 248.9985_74.3 C05533;C11122 Oxaloglutarate;DTP;(24-Dichlorophenyl)(5-hydroxy-13-dimethyl-1H-pyrazol-4-yl)methanone;4-(24-Dichlorobenzoyl)-13-dimethyl-5-hydroxypyrazole M+2Na-H;M+H-2H2O Multiple NA;NA 248.9985 74.3 4;4 249.0355_94.5 949713.1 793829.6 0 726780.2 0 0 5082577 1319920.7 0 939897.7 2191242.7 0 843081.6 1380510.9 766729 0 0 1228953.8 1232884.9 1873646.2 1178866.8 0 1548043.6 881729.2 2921138.1 0 762736.6 615045.7 825107.9 794624.4 1475856.9 1888347.6 881124.3 1283775.7 2237763.8 1010152.3 0 1376130.9 1179901.3 0 1412619.2 846764.9 3184797.7 0 0 0 769947.7 815964.2 0 0 0 0 0 0 1109008.4 1946072.9 942461.8 1087876.3 796946.3 0 0 0 807745.6 1405985.2 0 1133779.6 609581.6 1031368.4 0 0 824673.3 284734.2 3011221.5 1446738.6 0 0 4135410.9 1023076 3209113.9 533730.6 1212569.4 0 0 1401747.3 1023428.3 1089872.8 1749526.1 951398.5 0 1332118.5 1147735.2 0 495040.6 1327814 1524030.3 459584.6 990782.4 0 0 0 0 0 245039.3 1785440.2 890801.3 757470.1 687736.7 1800459 991537.9 1163363.9 1205786 993271.8 1448396.7 791348.3 2477758.3 0 2714851.6 1447778.2 1306759.7 720375.2 1271357.7 4487920.3 457873.8 0 1241229.3 1307202 1557972.3 1255463.7 855265.7 835938.2 2058803.2 3158458.4 1417978.1 1074831.6 939624.7 1166974.3 1834107.1 0 529658.6 0 1849112.2 0 1142886.7 0 1260131.2 2384228.9 0 0 0 0 0 397274.8 0 2477497.1 1232214.4 2717130.3 1954814 1826144.9 375528.3 2380238.4 987162.5 0 4058182.9 3214819.9 1164008.8 1274337.2 2996569.5 0 1872613.7 1923904.4 516708.2 909149 2447959.7 0 0 1177400.7 1223935.6 1959915.3 850882.8 916545.6 1430046.9 0 1148898.6 967090.8 0 0 742573.7 840354.9 750042 1120774.7 2373472.6 0 67795.8 0 1231706.6 805399.2 706170.7 0 0 0 810525 690881.2 0 1742740.4 1329507.1 1192813.8 1242783.7 1194928.7 918892.3 787287.1 512312 510289.1 0 1041177.8 561687.1 975141.5 1133281.5 1150296.8 0 1444155.4 977075.4 952829.1 0 1986394 2948611.7 2695194.9 3829180.2 2334484.9 1102569.1 0 3086467 3478977 846001.1 1809611.3 0 0 0 1202397.1 934529 1258450.1 1015056.1 945354.3 2228552.7 653330.5 265355.8 3080780.5 0 249.0355_94.5 C00251;C00254;C00885;C14531;C18342 Chorismate;Chorismic acid;(3R4R)-3-(1-Carboxyethenyl)oxy-4-hydroxycyclohexa-15-diene-1-carboxylate;Prephenate;Prephenic acid;Isochorismate;Isochorismic acid;Azomycin;2-Nitroimidazole;3-O-Ethyl-L-ascorbic acid;L-Ascorbic acid ethyl ester M+Na;M+Na;M+Na;2M+Na;M+2Na-H Multiple InChIKey=WTFXTQVDAKGDEY-HTQZYQBOSA-N;InChIKey=FPWMCUPFBRFMLH-UHFFFAOYSA-N;NA;NA;NA 249.0355 94.5 4;4;4;4;4 249.0453_90.7 1306620.5 2325059.8 5157464.6 4393064.9 4530713.4 2439326.4 4851710.5 4102960.2 3410453.6 2339119.5 5906947.8 4342489.9 2844680 3819928.7 4612471.2 4239006.3 3522866.2 2267487.4 2133172.2 2314078.2 2225781.2 4380765.5 4101281.2 6570839 1974054.8 6552047.9 5913943 10902514.9 2300768.8 2115463.3 2476405.1 2239353.4 2400199.9 4785761.5 3987809.6 4821821.2 2951820 2458050.3 5564564.1 2459773.6 1431795 2195741.7 1743440 3233184.4 4454057.7 5712071 2587875.6 2262495 2140718.8 5381429.1 3099119.7 3459961.8 5641785.9 4762523.7 2978941.4 1986088.1 3706639.8 2764658.3 5450254.4 5715746.5 3074725.9 4852949.5 5766902 7204476.7 7284193.8 3356262.9 1576384.6 4408709.5 3421457.6 3106248.5 1953274.5 1568204.6 2036619.8 2236772.6 6463429.7 6088236.4 4322094.2 5781865.9 2757756.3 2941647.2 2666913.6 7541817.2 4074414.5 5887589.2 5609294.2 3985243.1 1478083.6 4019479.6 2020020.1 2387889.5 4646832.5 1288484.2 1104083.4 2125883.5 1657797 5148716.6 1423729.5 5150238.8 4645992.7 2325265.1 2838262.6 5595970.9 4878291.6 5453506.9 2061854.7 4328741.6 2480052.3 1564496.5 2209064.2 2655178.9 6711552.3 5714476 3580005 4545679.5 2886839.5 2534374.4 2137714.1 3928340.3 4352054.7 1246262.7 4161394.1 3813196.2 1813739.2 5771922.6 2262365.7 1340955.1 4642515.3 4830624 4590216.2 4363590.1 3359698.1 1642985.6 1494456.1 2463712.4 1111688.5 4866674.2 4359024.1 7387507.1 2799279.4 4273848.8 2910453.5 1704602.6 5434664.1 3198888.8 3672286.3 7869473.1 7753208.6 5892493.4 2566225.2 730617.1 3604081.9 834994.2 4210769.7 3292227.7 3102781.6 440238.2 1426639.5 6172547.9 3036012.6 2004907.9 2066834.2 3029682.5 4602888 2122237.2 2164006.6 3305872 2139963.3 2210424.7 6002491.9 6026931.2 5875385.2 4902978.7 4527928 4987771.6 1247988 3978550.1 2540286.9 5412798.2 3247374.8 3974229.9 3279298.2 4464584 4093136.7 4054009.1 5278708 2064665.9 8715435.7 2342604.7 7955479.9 2711579.3 4159191.1 4410044.7 2038865.7 2367667 3605109.1 4424742.6 4829386.8 3368256.5 2897820.6 1640471 3059777.2 3867708.2 2830889.3 3957299.8 6320137.3 6399187.7 4503087.1 4832537.4 6756831.2 2084276.4 4337772.3 5629985.1 0 3843052.4 3823861.9 5231702.8 3416534.5 6389391.9 1829546.1 4254585.4 2569529.4 1835467 6595358.7 2911904.7 3748436.4 2080309.2 5670907.1 6062363.9 4505327.5 2839206.5 2934546 977269.1 2452676.2 3468387.4 0 1904625.6 4338001.7 8938391.1 1792999.7 1586028.7 3006351 1941426.4 3339739.1 2517801.4 2883789.6 1414316.7 1981066.3 249.0453_90.7 C18462;C19036 Fludioxonil;Thionazin M+H;M+H Multiple NA;NA 249.0453 90.7 3;3 249.0609_46 941030.8 0 0 0 17375446 10752659.3 6038386.3 12130261.7 8508025.4 26500052.1 11810767.5 2632482 7469955.8 11909619 5189951 6385800.5 9904797.7 16451186.6 8540205.3 6192406 11695544.9 16032301.3 8433315.1 4736329.8 2984780.6 657523.3 2926092.6 0 16897713.7 5173780.4 14970322 12020049.9 6683726 4258283.4 11271685.7 9064282 10862557.5 10246231.5 11620750.5 14948726.5 5217640.1 0 12150623.5 5521283.7 5821479.8 5114325.1 6107314.9 20797703.2 2452794.2 0 0 0 0 0 10542439.4 4429973.8 10998327 10665540.9 11161221 9256715.2 16893255.1 10819066.7 7386423 15706558.4 13656049.4 1806318.7 7978073.3 9946990 11927889.1 10831751.9 9340023.9 7729559.1 1424819.6 3018439 667234.2 7171683.7 5156095.1 7369360.3 2719285.8 5850943.9 10627445.8 8957820.6 1676473.4 5174979.8 6218898.3 9603283.2 14862349.4 24173401.9 17450361.3 4990877.2 8539461.6 2292578.6 4951199.7 11571908.2 3257086.9 7377968.7 26242681.9 0 0 0 0 0 0 9534316.7 7047651.9 4933100.6 8453546.2 5836212 9720290.6 12156546 6225298.9 13257153.3 8310760.4 9414979.2 5334727.9 8572427.2 9757557.5 20013847.9 8208894.4 7501454 9142850.3 8879525.1 9734402.5 0 6528310.7 6794307.2 11896241.2 8354917.1 8058260.4 9719483.2 7299126.9 9105171.2 7000826.4 11062030.2 7117744.3 16115526.5 12836622.8 42365490 8509500.4 5493373.1 7677490.3 6400740.9 7934862.3 7500396.4 17723127.8 8600738.9 0 0 0 5079700.8 3103148.1 10355736.2 22632940.9 12408649.3 629896.4 16797903.2 7072736.5 5657160 3131016.6 12331386.1 7417773.3 7183392.4 8369817.9 9321231.9 9960290.4 18192738.9 3569374.3 7741975.5 4307995.4 8438081.7 6564076.9 12887297 10025205.3 0 0 13265056.8 1343408.7 12803671.2 5896920.2 3422007.7 4054458 6204870.9 13323539.9 6248821.1 3161587 15951361.3 5524241.3 8653525.4 8282288.8 14158461.3 7755108 4962952.8 7569395.8 17016271 9988086.7 5130912.4 0 0 0 0 0 0 2819524.2 11861926.5 15023726 13940605.6 11337395.1 10170569.6 13261424.1 3145215.5 2049767.8 1624763.9 4738475.3 13337100.7 7445790.8 13838312.3 13633362.3 14782107.4 5321141.8 6605179.4 3821299.6 1206569.8 0 0 1648236.4 8805482.9 9528415 12468530.4 6730927.5 12893298.4 18001148.3 12118200.6 9372958.6 10126620.8 0 12563877.7 6081754.5 8003571 4178269.3 5698540.7 3772563 15052872.1 7655986.2 3429074.6 0 0 21632220.9 249.0609_46 C01762;C01993;C06948;C11170;C19915 Xanthosine;5-Oxoinosine;5-Dehydroinosine;Diazepam;Sulbenicillin;Pyrazinoic acid;2-Pyrazinecarboxylic acid M+H-2H2O;M+H-H2O;M+H-2H2O;M+2ACN+2H;2M+H Multiple InChIKey=UBORTCNDUKBEOP-UUOKFMHZSA-N;NA;InChIKey=AAOVKJBEBIDNHE-UHFFFAOYSA-N;NA;InChIKey=NIPZZXUFJPQHNH-UHFFFAOYSA-N 249.0609 46 4;4;4;4;4 249.0804_29.8 261998.2 0 0 0 10040821.2 0 0 0 0 0 0 0 0 0 13372665.6 0 0 0 0 0 0 0 14251603 0 1768843.4 0 23901963.1 0 0 5288272.1 0 0 0 7049552.3 0 0 0 1578711.3 0 0 0 4132487.6 0 823869.3 77491.5 0 3154215.3 10439097.1 0 0 0 0 0 0 0 0 0 0 0 6509201 0 0 0 0 0 0 0 1088007 0 0 0 2198020.7 0 7573438.2 0 0 0 0 3853404.2 0 11536960.7 0 11134561.9 3329007 0 0 0 0 0 12669812.7 0 4144948.9 0 0 0 323049.4 0 0 0 0 0 0 0 0 0 4500354.5 0 4487165 0 0 3246379.8 0 3111378.7 2804195.4 8193490.2 3455874.9 0 0 9720213.1 2964534.6 2969697.4 0 3136744.2 0 0 0 2829383 5769925.3 0 3240296.5 3198307.4 0 4174300.1 0 3331770.8 0 3594237.6 44226690.4 0 4873063.2 4326747.3 4099295.7 3290801.1 3331947.3 3600569.9 7305123.7 0 0 0 1416862.4 0 8257131.4 160821.6 6495594 0 1229651.5 4520594.6 7050569.2 2594577 5144706 4237924.2 2092046.8 6932668.4 5714354.1 3085435.1 2458246 5035333 5304020.6 2971920.1 2793847.3 6835818.5 4201217.1 4493742 0 0 2666747.2 5948151.2 3038039.3 4904742.8 4856307.8 13741498.8 3828123.7 4469077 5145339.4 6824856.9 3963141.8 6722303.5 8685295.6 5101349.3 5023128 3867014.5 9183392.1 5330960.7 6091067 5902603.6 5059821.4 23313559.3 0 0 0 0 0 0 0 0 0 0 0 0 0 2238972 8501894.9 0 0 0 1857259.9 2232924.7 4869678.1 3987983.7 1785558.5 7710437.5 8532490.4 0 0 1255189.7 0 0 0 2793904 0 4191791.6 0 8100341.1 0 0 3707199.5 2271838.5 0 0 0 2880077.3 4743843.7 0 0 0 0 12061195.8 249.0804_29.8 C12139;C12189 Petunidin 3-O-glucoside;Petunidin 3-glucoside;Ungeremine M+H+NH4;M+H-H2O Multiple InChIKey=CCQDWIRWKWIUKK-QKYBYQKWSA-O;NA 249.0804 29.8 4;4 249.0957_59.4 4530692 1385604.5 2533210.5 4469448.4 3344064.1 10883300.4 5399583.6 5821398.5 2380463.6 9635560.2 3310546.1 1954509.2 2640981.1 2353639.9 2448783.3 2303737.4 12525197.8 2269511.8 2369025.4 3354851.2 2566378.7 0 2279388.1 2141087.7 2053738.2 1577247.6 1800479.8 2752808.5 5827069.8 2315106.9 0 2185252.2 2298535.8 2178715.7 2853485.4 6427073.7 0 5382839.5 1623607.7 2199335.4 3217740.3 2164970.3 2280479.9 5116781.5 4143332.5 6367442.9 4893117.2 3513042.4 0 0 1408106.6 1574307.6 6065112.6 6299273.5 4512969.2 2371891 4719080.9 5043873.9 2652757.3 1936718 2667185.7 2452260.5 2372567.7 7619904.4 1724121.2 2752242.2 2135435.4 4371433.4 5549588.2 5789994.1 2398504.9 2052507.6 3674233.2 5631617.3 5374157.4 3811683.5 1894735.5 4783541.8 2531676 2454033.7 3710813.8 3465140.5 7040789.6 1816118.2 1689899 4331487.7 4829295.2 11515468.2 7626117.5 3396659.3 1798283 1896644.3 1182779.7 2277846.8 2291738.8 1630316 10644351.6 1223832.4 760406.9 995377.9 1347308.6 1088851.2 1116333.4 9838781.9 6307960 1622855.2 2068890.8 2018577.9 2591817.6 8375397.3 4808432.3 8446459 1898981.1 5190187.9 2301668.2 1811003.7 3784955.8 5359044.9 1573397.7 1660672.3 2360551.6 8452450 2446836.2 1539021.8 2180192.9 2258333.9 2451637.6 5302055.4 2900709.8 4073159.3 2162720.7 4204995.8 2479746.1 5885413.2 2162549 8721276.9 1242549.9 4502411.3 7854564.2 6012819.3 2347996.6 2656304.9 2202276.5 2683280.1 8021561.9 2389641.9 5327925.1 4377906.5 2595454.5 1525768.9 11015055.5 451911.7 1960644.5 9757765.5 0 0 2897334 2745500.7 2957908.8 3180294 3033609.8 3569914 2729047.6 2802815.1 2205758.5 12629130.8 3026168 5785643.9 1452277.8 2716349.1 2856816.6 3643644 2644150 6507335.9 0 3097994.4 3506557.3 1846101.4 2096490.3 2939365 2828079.8 5401251.9 3102500.8 2834858.6 3533794.9 3060613.9 1745076.2 2413672.8 2954348.2 3635539.3 2233006.9 2861220.6 4856736.4 2025646.2 2300924.2 1686268.1 5293206.8 0 3431247.7 1341347.4 832971.3 1189623.1 7892278.3 8499994.9 8802205 2119212.4 3607843.7 7123815.3 3039167.7 2384606.4 4006043.7 3211639.8 5151280.9 2119601.6 5176077.3 4490256.1 3811422.8 1680452 3992112.7 1886968.4 3386901.4 3722040.2 2679691.4 0 4863155.9 3270050.2 9114632.2 3449579 2001887.1 3950116.9 10725673.3 4501132.7 2273197.3 4871622 0 3642154.3 1490579.6 1514836.9 2038353.6 4218704.2 1288509.1 2085483.8 6910736.1 733823.8 770265.1 753197.6 5073467.6 249.0957_59.4 C02571 O-Acetylcarnitine;O-Acetyl-L-carnitine M+2Na-H Unique InChIKey=RDHQFKQIGNGIED-UHFFFAOYSA-N 249.0957 59.4 1 249.1082_57.1 27516602.3 0 18358700.3 16716223.5 19759499.6 20077511.6 14434942.3 3943127.1 28191540.8 22037816.6 21265570.7 15326184 9463999.1 33750462 16896942.8 5773863.7 16929371.4 14841450.8 25289692.4 9475603.5 15858460.4 34520827 6997805.2 13676309.6 24622225 20025763.1 19376690 23225245.7 32827665.1 27372954.9 19582129 14749386.4 16046893.6 15112599.3 31885143.8 13370312.8 15806691.9 28232583.1 16787567.2 9724653.6 12066105 3434865.7 11699637 10727922.5 14466722.2 30759095.1 6038762.2 16622598 20506493.2 19295068.9 0 9853066.1 29351772.1 22792771.7 17086723.9 15587820.8 10446410.9 18474422 21585634.9 18599330.2 20468742.7 45377674.7 14412550.5 20176439.9 14829795.4 10081187.8 17434631.2 9693377.5 27222674.4 28847183 31357718.5 16460206.3 14385478.2 9582720.6 29658345.5 27672635.3 21878791.7 18192956.4 23161725.2 8432282.6 11318416 5935781.2 25954416.2 7441201.8 12497432.3 6424983.6 11942759 18506587 22772064.1 10581593.5 13767729.8 3582015.5 4500692.7 8348352.3 11110764.3 7441921.4 6825563.8 24312262.9 22890802.8 6749363.3 6406216.2 27515694.2 28021402.1 24060765.8 9909126.9 10494607.3 26652551 14482415.4 7209831.2 20245683.2 30948296.5 6656770.4 29686434.6 9677517.4 22016892.8 23523809 15276077.2 13371542.3 20855860.9 14743018.3 11420397.8 20872492.2 7049961.1 27007233.6 19847735.9 2867655.3 38193050.3 7218288.4 8542796.9 22082613.4 10390475.8 12101411.9 11427409.7 6724035.3 16328470.4 17214011.5 19351999.6 17478100.3 10174638.9 10497016.9 14348780.6 19883055.1 3038646.4 5316257.6 19288480.5 6424555.7 29562129.9 30504176.2 13074985.7 10476553.8 52645542.8 22796875.5 17534168 12216819.9 28307456.6 11781612.1 10123168.8 10358549.8 9282664.3 16435561 20486198 16641521 14324959.3 12810760.3 12901713.3 30717989 13302726.1 17268176.7 11852703.6 9296045.8 14814147.6 13220645.5 12322796.9 36186881.3 25971140 6995001.6 15614665.1 8636242.1 14749820.4 17312847.3 16641947.4 9727545.4 12650038.6 6496537.6 9797064 10528602.9 15433877.2 6479945.2 13740885.7 9539584 11053116.5 10174399 9575892.9 14791814.2 15665869.6 16569639.2 29381220 31635398.7 7401942.4 8617480.6 30745301.2 29954752.1 18362949.2 23184835.3 10077318.1 9712900.4 18430108 15066963.1 12674379.9 34041465.3 5488784.4 6499658.7 16412771.8 11282800.7 10395131.9 13006464.5 10393940.7 26669606.8 10617016.9 7193952.9 8815022.7 16286376.8 32475169.1 32627726.8 17683533.8 12329146.7 21293782.6 9245121.3 10733370.1 11144736.1 23976427.9 9461429.3 9814372.2 17508249 30921643.8 8719193.8 10386865.3 10887794.3 13611867.6 14479833 3564784.7 19970462.7 0 26536083.8 29060017.1 5293205.4 8329667.5 249.1082_57.1 C00579;C05539;C05932 Dihydrolipoamide;Dihydrothioctamide;N-Acetyl-L-2-amino-6-oxopimelate;L-2-Acetamido-6-oxoheptanedioate;L-2-Acetamido-6-oxopimelate;N-Succinyl-L-glutamate 5-semialdehyde;(2S)-2-(3-Carboxypropanoylamino)-5-oxopentanoic acid M+ACN+H;M+NH4;M+NH4 Multiple InChIKey=VLYUGYAKYZETRF-UHFFFAOYSA-N;NA;InChIKey=XTOKIEIBKARFSZ-LURJTMIESA-N 249.1082 57.1 4;4;4 249.1514_54.3 5579283.2 6189944.7 3032151 1876987.1 15862599.8 6171809.9 5608214 6452680.3 4879341 10560490.7 6969531.6 2695369.6 4258897.8 0 2504957.9 3217393.6 2307267.1 4809349.4 11459496.2 5359381 5546595.2 0 4232584.2 2466041.4 1794993.9 4368799 2311898.7 13387209.9 2632111.6 6158392.8 3189644.4 6417388.3 4763829 7564427.1 2420711.9 6916055 4564470.2 2526219.5 5615416.2 3153049.5 5477757 2182362.9 1658040.8 5364827.7 12162105.5 0 3829830.9 3715855.8 2825822.2 3367616.7 4252627.8 3773106.1 0 3157345.7 3056019.4 2295080.7 3673327.5 4613168.8 8569269.7 4037264.4 4842399 1830268.6 5597503.7 3759283.9 4992624.2 4078587.1 6259190.3 3510784.7 6995051.7 6399532.6 3574431.9 2845178.8 6513618.5 16787856.5 3653434.9 3925776.7 3990348.1 7693163.7 2945095 5827318.6 3875648.8 8859391.1 1827134.2 2603844 4805526.5 3553470 3814483.9 4480021 1632515.4 7691012 6544416.2 8383856.1 6019191.8 16259825.3 2353538 3433656.8 3232537.5 0 0 2840104.9 0 2354310.9 0 0 7271698.2 8026324.6 3623905 3604327.5 3998670.8 4320054.8 2171114.2 5251388.1 4111397.9 6596271.3 12359761.2 9862076.9 3465019.7 10711211.2 2843448.8 3093434.4 2785541 4179001.8 2842691.4 3178472 11622431.2 6482578 0 4111383.3 5962948.6 2885835.4 9884067.3 7028768.3 6758242.2 4990661.7 7998505 9055672.3 3317909 6233616.3 6642948.2 4289733.3 1510400 5518365.7 2096097.6 352366.2 1374001.9 8991993.7 2301195.7 2816957.6 7887257.3 5738942.5 0 0 4961934.9 5294616.2 5535735.9 4856170.7 3303123.7 5673133.7 7442763.8 2203482.2 1112324.4 7061483.9 6399837.3 6504884.5 5374763.8 0 10727214.6 1737428.4 5268552.8 6807029 5507974.8 1817664.4 2936636.2 2698864.3 0 6717113.4 8879495.1 3652272.5 10210699.7 4208417.9 5299849.8 5105512.3 2857446.6 3300515.5 2033121.3 1509551.8 7272391.4 3370422.6 15475087.6 4634803.6 8418869.7 5227845.2 2977775.6 6744360.3 3229891.2 1755275.4 0 0 1613626.3 3919254.8 0 3122246.9 5189747.7 2492374.1 8182020.8 5589735.8 9104968 6303118.1 4836215.5 9200206.2 8158015.2 4784107.5 4560409 8883744.4 2938276.9 6003010.4 2444179.6 13239938.4 3552438.2 7967110.4 3420538.5 6158974.4 1869593.7 2382947.8 3257268.7 2445423.8 9667441.3 4906748.9 2467329.4 4338302.3 7066443.8 3660020.1 2543123.7 0 0 3789140 4687721.9 1462402.8 9465884.6 8681736.4 5617237.5 2530116.2 8048587.6 0 1089748.8 3301920.6 4002839.7 249.1514_54.3 C09702;C09717;C10840;C13454 Mukaadial;Rugosal A;Rugosal;Zinniol;Xanthoxic acid M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O Multiple NA;NA;NA;NA 249.1514 54.3 4;4;4;4 249.1695_19.4 0 0 0 0 2336913.2 0 0 0 984511.6 879080.3 4998358.1 872083.4 872898.7 770514.9 747090.1 1039592.2 1018296.6 1080969.6 0 897175.2 0 0 0 738262.6 1072624.1 799152.6 0 0 1099491.4 869707 788137.2 0 0 0 0 654756.6 959707.9 1371287.9 0 1053232.8 0 970041.8 1130878.6 955452.5 1147461.2 950094.3 894994.3 847297.6 0 0 0 0 0 0 0 0 50845.5 57653.8 3448316.7 1915046.4 1040879.9 2106176.6 73529.9 38032.5 0 53260.6 61203.9 1056835 1607708.8 1329355.6 105379.6 139408.3 0 227462.8 0 0 0 117073.4 78592.8 1976184.7 4996247.5 1338384.4 73160.6 91090.7 4134788.7 1356559.1 498831.4 79152.9 110985.6 2445931.9 68058.7 81737.1 12685.2 0 91052.6 1007544.1 1432405.3 9217641.6 0 0 5598472.7 0 0 285255.9 2061685.4 2671705.3 10239.8 0 0 978046.4 13382.4 0 0 0 0 0 0 0 0 4068566.5 0 307317.5 2973230.9 0 0 0 1108922.7 1359020.1 6312248.8 0 3774344 2346755.8 0 1292012.9 4231164.6 997370.5 1286328.5 0 0 0 0 0 0 0 0 3256828.7 0 0 0 6630769.9 0 0 6898591.8 158574.8 0 90898.5 0 2537258.3 254557.3 907377.9 96737.9 0 0 135083.8 272634.3 63988.1 82464.7 118609.2 125901.5 64444.9 163807.5 110734.8 0 0 0 126255.8 2020968 123763.5 180937.1 157106.2 1565541.8 173893.4 0 1291835.8 0 4707655.3 97012.2 420424.4 171099.9 150717.7 1617588.4 4139312.4 0 219881.6 3010020.3 3174120.5 0 0 0 1255681.7 0 0 0 0 0 3413275 39578.3 0 0 3512223.8 0 1435534.9 0 144803 1492513.8 0 3492721.3 1587938.9 73543.4 2810.8 4699766.1 1318589.6 0 0 353364.4 88505.9 1246385.2 24442.3 82260.5 0 2026284.1 6044398.4 0 10798.7 83051.5 686328.3 28074.6 0 89142.2 1611775.7 13129.3 6703868.5 95793.1 1149108 0 5599988.1 15559.4 249.1695_19.4 C07539;C09912;C10567;C11171 Aminopyrine;4-Dimethylaminoantipyrine;Arenaine;Alchornine;Sodium deoxycholate M+NH4;M+ACN+H;M+ACN+H;M+2ACN+2H Multiple InChIKey=RMMXTBMQSGEXHJ-UHFFFAOYSA-N;InChIKey=JICZMZVYTMAXGX-UHFFFAOYSA-N;NA;NA 249.1695 19.4 4;4;4;4 249.1809_62.4 1583711.2 1388382.7 5766812.4 997495 10746308.4 2915539.2 0 0 0 3686735.6 0 0 0 0 0 8985026.2 4771982.9 7529902 2191935.3 785127.5 3539115.6 0 0 0 0 2572561.6 19064568.1 237297.5 586889.3 0 776373.6 1586091.9 0 1767156.7 0 0 0 0 2743722.5 15169659.3 0 0 0 0 1164038.2 0 2046209.5 15863772.3 3852789.7 437480 16247.1 0 12773343.4 3345779.6 0 0 3423181 4925501.8 0 0 0 0 6411676.1 0 0 0 621292.7 9551629.3 0 0 0 0 0 0 10505121.2 0 0 0 0 1274206 10383766.7 559638.6 5184687.1 3286020.1 0 3202951.3 0 2572867.1 0 1352183.1 0 3458950.1 1560229.9 0 0 0 0 0 3475541.5 8752819.2 0 0 462959.4 0 1552112 7175234.4 7614220.1 0 0 0 5832325.1 0 2008182.4 0 0 0 0 0 0 24065 0 0 16967062.2 2866473.6 0 0 0 696677.5 0 0 0 0 474147.8 4259362.9 0 0 1419341.8 0 1775527.3 0 0 0 0 2673893.3 0 0 4132201.1 5776439.4 0 0 0 3049777.6 0 3824815 3220781.1 5057755.2 0 6317408 1313138.2 0 8894925.1 0 2865199.8 3119923.8 1393699.7 2455870.9 1982793.9 1369235.1 1242847.7 0 1173977.7 6058640.1 2432169 35159717 0 2672304.9 4525884.2 0 1939144.2 2651998.9 1424745.6 9298417.6 0 2754233.3 1314794.5 0 2393694.7 3038748.8 5037589.7 3113253.1 0 0 0 1935672.8 0 0 0 0 1492646.4 0 4793.6 0 0 0 3952000 0 0 0 551682.6 0 0 0 7312833.4 0 0 0 1388907.2 2455180.5 0 5385184.1 2161186.7 0 10584628 1872907.4 0 1284174.1 0 0 0 6631256.8 2840794.9 0 0 0 0 0 5900292.4 872463.1 4738474.1 0 0 0 434954.6 24033444.8 0 6382653.6 157475.8 249.1809_62.4 - - - - - 249.1809 62.4 4 249.1849_23.4 1680167.4 1471792.7 1140651.3 1161686 3165396.3 6387582.4 13050382.9 6496719.3 11019715.8 6120603.7 4080871.6 3870981.4 3454836.3 1359133.3 4566098.5 3635268.6 2748501.4 3480743.4 4286252.9 3723139.7 4341248.9 4726202.7 12178479.4 3724551.9 2965449.7 1189152.4 854228 3243279.9 4700178.1 4039328.2 3403777.6 6585415.1 4439886.5 3561106.3 2334556.1 3927778.9 4348851.6 4023200.8 3085278.1 5114629.5 6642858 4047389.7 5463287.7 3828747 4702583.5 5887404.5 3897846.5 3073421.3 1159214.3 892778.3 2764422.7 1867605.6 37387.1 61029.2 4426322.3 2663691.6 6280255.4 6537821.4 4954692.5 7502869.4 3181771.6 4371660.1 2732732.8 3098076.9 2380560.6 7259701.5 7688685.9 4444236.8 7176151.8 3456024.6 6427819.9 2602208.1 4158261.1 9628159.2 152216.2 80678.3 1419908.5 4615992.2 5304810.1 6036045.4 1924708.7 4523874.8 2120261.2 3683520.1 4850715.7 6614236.4 4711741.7 2838397.1 7289771.6 2664638.7 2932247.8 3977260.5 3987971.5 7623613.5 2703489.4 4566164.2 7044449.1 35361.7 392532.7 2487016.9 1334904.3 636429.7 674403.6 4504523.7 6351680.2 5788430.9 3895321.9 3016244.2 11953263.7 6453181.5 2900724.3 5567537.2 3805576.1 3252416.3 6052006 1869242 6835578.7 4401822.3 3596501.6 6339742.7 1835299.1 5038034.4 4036380.2 567587.7 3182452.2 3838054.9 3009424.5 3545972.1 3726100.5 4297158.7 2351149.1 10382171.3 4779526 6066595.6 2797476.6 6598121 3059646.8 819757.5 6788144.8 9949840 4639887.3 3099191.3 3258683.8 2396665 5460256.2 2862192.5 635657 574754.3 2097837.8 1885586.9 1046004.5 787338.8 5491963.3 2460777.8 3771633.2 2701300 3594556 4623139.3 4344310.3 3869744.7 4401686.1 4252740.7 4393329.5 4603597.7 3978949.1 4811675.8 4490869.3 4780243.1 5081547.4 2722056.5 3679958.4 3335304.7 3469769 867163.8 828674.7 3902871 6089226.6 2663781 17310221.9 3613357.6 6742232.6 3939578.1 3887530.2 4065965.4 3326793.8 5953613.6 3265561.8 3507704.8 9698672.4 3347652.9 3693109.5 4168532.7 7197471.6 3781315 4903502.8 2717610.2 999985.8 0 3144716.2 2616305.6 0 0 4521176.1 11300630.7 4487474.2 6201225.4 5921066.2 3597857.1 4251588.6 2761292.8 3436259 3935941.7 5691024.2 4142411.7 6157130 2849794.6 8348568.9 2248378.5 4688964.3 6560419.4 6166878.9 5055361.6 237287.2 0 9468710.8 5836026 4984534 4719869.8 3355693.2 2765275.4 4253312.2 4557613.3 4110615 3540716.8 683857.7 3378452.2 2959329.3 6049471.7 4190144 5104441.2 2586695 5882728.8 3325822.4 110645.1 96342.8 4445224.7 3607547.2 249.1849_23.4 C06976;C16505 Edrophonium;(10S)-Juvenile hormone III diol M+2ACN+H;M+H-2H2O Multiple InChIKey=VWLHWLSRQJQWRG-UHFFFAOYSA-O;NA 249.1849 23.4 4;4 249.2578_26.2 8741800.8 8697622.9 7159212 9551047.9 18241223.6 16889260.5 12238601.4 16483209.9 20229972 28475714.2 12674751.5 17093947.5 20178772.2 12930678 14158234 23254159.4 19293409.2 20060355.9 20794654.9 29741337.2 35511431.3 23063833.4 13036947.8 19172427.6 23541026.8 9961623.3 9203678.8 21500518.3 20884532.4 14664804.6 25677898.3 17647563.1 18804123.1 28690416.5 15022017.3 15657980 25986379 24175422.4 16073809.2 22279604.3 12050068.3 19875133.4 24037051.4 23812725.6 22757882.4 15208238.7 25691012.3 12559674.3 10505805.4 9911656.4 10154446.8 8436166.1 8072757.7 6494090.9 20995503.7 17587419.6 23389559.8 27466992.3 9993031.2 18960324.4 18820995.4 20589716 16557704.1 19534129 19938234.9 28728716.4 11850064.3 19167108.9 20582170.6 30963233 22362288.8 25214687.6 16280817.6 25717662.5 9002215.3 9947393.2 14878561.3 18853650.2 23451155.8 28735016.4 14933945.6 17355308.6 20326456 19116208.3 15956883.1 10044297.1 18351903.2 16259804.6 23366207.1 23145595.7 16229238.7 21852709.7 19620468.5 19586381.5 22180446.3 21127074.1 24589601.8 7696130.6 6199379.5 6657771.3 6502556.6 8229123.8 9741669 15955041.2 29720607.7 22424468.8 21502286.7 18195551.9 27066549.3 25502504.7 14507447.5 17380971.8 16201052.4 18922506.7 25863987.4 15842183.6 17608152.7 17177129.4 23991759.6 22432902.3 14084976.5 22607831.7 20377575.8 3129907 22576539.2 25777600.6 9768508.1 17924372.4 24140871 18770273.1 15136141.5 23154036.8 18095402.3 20624205.9 20555540.5 22377808.1 21206735.1 1565498.8 21625019 23211839 16481630.7 22865750.8 14015513.9 15279492.5 20979791.2 24067290.3 6159168.8 8860902.9 9447247.6 7838829.7 3786587.1 8186122 18489562.5 13842662.1 15858961.6 14075640.3 25416400.8 18540667.6 18872425.9 23617902.6 16292809.2 15003776.4 18080813.2 30726776.8 16901575.4 23198180.7 25492917.7 25324508.3 16815360.5 21296805.5 23579199.6 17167689.7 14873725.2 7188632.9 10990964.4 15967335.7 26455846.9 17444750.5 30527055.9 15486595.3 15844057.6 16354930.1 20265815.6 26955109.4 26689854.2 22944414.9 20593947.5 18958538.1 15377878.5 21982020.4 15278013.8 19211677.2 18917855.5 25096803.7 29954842.1 17651903.9 6729851.7 5810581.8 9615783.1 11032651.4 7278117.3 5904717 23304051.5 16410504.9 10923411.8 21572003.7 18461048.7 17603778.8 15428872.9 25034859.4 18816149.2 20043587.8 14412903.4 15862934.7 21700073.7 19623581.9 26231775.7 23944055.9 25104123.5 18285944.7 27766427.7 18400285 4483216.6 6468131.3 16918599.7 18839003.2 16950536.8 18293203.4 27525277.2 18507294.4 29526546.3 21931493.6 17615953.7 21559715 2752670.1 20343601.4 13791121.8 19980984.7 20319617.2 22316443.6 17371009.4 22670450.1 19495324.1 7170737.1 7931128.9 10650197.4 20609667.2 249.2578_26.2 C01530;C20356 Octadecanoic acid;Stearate;Stearic acid;Isooctadecanoic acid;Isostearic acid M+H-2H2O;M+H-2H2O Multiple InChIKey=QIQXTHQIDYTFRH-UHFFFAOYSA-N;NA 249.2578 26.2 2;2 249.9152_17.1 549756.6 306912.3 175657.3 224580.3 243106 308611.8 351107.8 387285.1 304988.7 264492.7 384171.4 110230.4 314243.4 323444.8 306035.9 108043.2 383076.3 316026.4 349948.2 273955.4 317732.8 259397.4 296070.1 297030.8 275658.3 241796 120645.9 68198.8 235564.6 295413.2 204161.9 294060.8 321195.1 145966.4 254130.5 275449.3 231917.6 325057.8 227114.4 460075.7 514809.6 367823.5 298190 367039.9 361400.5 373530.9 299755 361837.9 319367.4 187886.7 0 1108140.8 188081.5 164810.4 217950.9 268238.5 263570 281252.2 260782.6 291745.3 274866.8 265145.8 288279.8 294035.8 273935.4 267245.8 277023.6 287503.7 299622.8 293268.2 281897.6 289805.6 286280.7 290785.3 253285.1 195132.8 191798.9 258643.9 247009.5 259137.8 227867.8 281741.1 297719 262035.1 275157.5 281364.1 278526.2 260694.4 236794.1 267667.5 308736.7 269742.7 294800.9 291130.1 294336.3 295484.1 292679.3 298707.2 218759.8 0 814466.3 102796.6 119275.8 621069.9 208006.3 227751.9 222111.8 248682.4 253410.3 244597.5 317239.3 290590.2 248173.8 251305.1 267752.4 249505.7 274774.5 305652.7 301296.4 297404.9 262424.1 274621.7 298285.6 237405.4 208194.3 279869.9 658019.3 302612.3 299328.4 318057 0 255526.1 298210.6 294874.5 248752.2 264437.5 310387.8 427584.3 330026.1 309753.7 291301.3 292683.2 304554.7 317479.4 284827.3 312383 332648.2 141930.4 0 190545.2 150248.5 231555.8 949756.5 239135.3 318306.5 255026.3 277698.3 272765.1 122740.5 329466.6 294139.5 350290.8 321005 243982.6 317004.3 345181.6 347671.4 346589.3 346551.5 301151.5 371151 265024.2 333275.8 345839 70717.7 273841.3 256809.5 276924 278517.6 234960.4 262833.1 282650.7 280559.6 287082.9 289625 246190.5 251442 266133.1 262868.1 277516.9 259506.7 279600.7 276861.3 252381.9 269390.4 241188.6 169840.6 0 234670.8 236285.9 162742.9 0 156901.1 249033.4 298951.4 241231.5 309694.3 277543.4 315591.7 305801.9 315167.2 294296.5 388486.9 0 353233.8 251867.9 297118 333666.2 312411.6 342283.7 265710.7 319305.7 306775.5 181236.5 165966.6 299747.5 242607.5 289669.9 89207.5 218224.4 249684.8 245051.3 289596 319286.7 710351.3 306540.5 330080.8 291663.8 300621.3 285298.6 324979.8 277856.1 285728.2 228215.8 229733 199763.6 340436.4 249.9152_17.1 - - - - - 249.9152 17.1 4 249.9698_293.2 5287485.1 3827466.6 2045976.5 1101569.8 5939871.1 6224603.8 5784689.8 6784036.3 6053706 6048822.6 5874587.8 5969793.9 5625077 5730608.6 5314139.4 5347489.7 5225447 5026652.9 5265550.5 4394312.2 4926178.7 4603240.3 4727629.3 4577322.6 3090343.6 1677266.6 0 1578856.7 2278656.3 3429220.6 3691320.2 3600127 3931131.9 3520369.7 3532700.4 3448390.9 3849446.9 3611639.3 3169975 3630828.1 3497529.4 3163564.8 3172982.6 3030446.5 3155577.7 3432210.2 3155578.3 3173772 1814631.6 1064945 0 0 0 0 1589025.7 2938360.1 4330242.5 2786788.7 765430.8 2281267 4552116.9 4177327 4417339.6 4766031 4958618.5 5638909.9 5258459.4 5168722.9 4648374 4880061.4 4853803 4132689.5 4045027.3 4767528.4 0 0 0 1973105.7 1503008.1 3361665.8 4000818.5 3574573.8 4115458.5 3622380.3 2094610.8 3866398.1 409748.9 2248739.7 3630310.3 3267254.5 3567608.8 4374107.7 2253360.7 2756926.3 3834531.1 552199.1 1880825.9 0 0 0 0 0 0 107632.4 1400139.4 1610532.1 605272.8 3704138.3 3677026.1 3356020.3 4108140.8 4118539 5252510.2 4525110.8 5438413.3 3974443.3 4982961.6 2560226.8 4368876.7 4663996.4 3901289.6 5335231.5 4094729.3 0 1272485.9 2788405.5 2404660.3 2324941.4 4314262.1 4513867.8 4384377.4 961799 2413335.5 2479246 3847489 2398203.3 2468527 2991741.2 3624660.4 4102276.3 4902519.9 4400042.1 2236766.6 2451731.7 4433286.7 4710262.7 0 0 0 0 0 610372.4 1229973.3 1610446.8 3280484.4 3014066.2 4069433.2 2876741.6 1637271.4 3903118.7 4232622.7 2551551.1 4641883.1 4699339.2 4772838.4 4797068.1 4795601.8 5487154.4 4662690.8 4735009.2 4483462.4 2935691.5 4906669.1 0 1028472.6 2278677.8 3229424 3217089.8 3261320.8 4100368.5 3584198.2 3592402 3429906 4018586 2112732.1 3812101 3906332.4 2236422.3 659972.1 2326476.1 3431320.8 3230224.8 3511306.9 4065628.1 3320816 3463979.2 0 0 0 0 0 0 0 1981747.1 4036869.2 3726720.1 3403767.6 2730679.3 2219955.9 5534669 2640214.7 3698906.5 1731906.8 4619729.6 2968776.8 3811341 5021170.5 1561441.6 4199436.8 3089185 1259531 3564306.6 0 0 0 1415245 2350159.7 3236466.3 2149097.7 3760197.3 3434745.2 3549173.7 4079133.3 4062346 4026063.3 4158938.5 3353929.4 4323965 4220702.3 3625778.2 4460145.9 3283919 3857498.9 2164987.8 0 0 1029002.4 249.9698_293.2 - - - - - 249.9698 293.2 4 249.9736_59.2 0 0 0 0 0 0 0 234489.7 0 2919541.7 0 0 144035.2 0 0 0 1865779.5 2191175.9 0 0 366483.3 194407.3 0 172246 0 0 0 0 1833361.2 0 2080365.7 0 0 0 0 0 0 0 43440.5 1484405 1778924.1 0 641474.1 0 1295334 1178258.8 0 0 0 0 0 0 0 0 447407.7 340765.4 266933.4 0 1013206.9 670390.7 597417.5 798895.6 670140.2 968982.9 0 0 2294890.3 2383051.6 519153.9 938901.3 828778.3 1742717.7 1413995.6 2985937 0 0 333738 1917182.8 1004268.4 0 569961.6 0 0 0 765815.5 160321.5 146170.3 263354.9 1058356.5 62435.7 290608.7 0 0 0 0 717709.8 4176356.5 0 0 0 0 0 0 0 235293.2 334454.3 572324.2 126740.5 0 881548.2 814232.6 446150.4 1372139.9 257699.1 876543.5 320128.3 0 3305063 0 487611.5 2107261.6 466863.6 2034003.9 0 3464142.5 1062313.5 473303.1 2001068.1 0 0 757132.4 0 0 847159.3 0 432479.8 0 239697.5 288700.7 0 0 592535.6 546965.1 0 1464635.3 1422077.4 0 0 0 0 0 0 0 356645.6 0 0 225284.9 1647290.2 2502482.4 0 641290.5 660128.7 0 0 2220096.8 0 0 1161971.9 3348787.6 0 342589.1 407456.6 4037043.3 0 0 380667.2 1656062.2 411479.6 2588184 1178523.2 0 386283.5 0 255673.1 951663.7 758560.5 0 0 454384.6 0 411943.5 0 526740 420846.2 408159.4 424480.6 0 0 0 0 0 0 561127.4 0 1154774.9 615651.9 0 1605790.1 0 276921 0 516207.6 431240 329503.6 0 438459.5 3470341.8 945378.9 429976.4 308402.6 599781 2404838.5 0 0 659205.9 1237206.5 743602.8 3168837.8 0 529352.2 949277.3 0 3808918.9 0 0 0 326700.4 371315.3 0 0 0 0 493405.5 0 0 0 0 249.9736_59.2 - - - - - 249.9736 59.2 4 249.9817_65.5 8034576.1 5720156.9 7395057.1 7045894.6 10761234.3 6100841.7 5361865.5 7617917.9 5120280.1 7211416.9 12553320.2 6871907.2 8618015.3 6261925.4 6715720.7 5348095.3 7624637.6 12308122.2 10921035.2 5719598.9 5095025.7 5640490.6 4431254.6 15679294.6 5295672.4 7138448.4 6894627.1 9386390.4 7112891.2 12159789.5 8628346.6 9718115.1 10489001.7 6987137 5717781.1 11114418.4 10476255 4416233 5593735.1 8886150 2928893.6 5593273.8 3674054.6 4523048.4 6998825.1 5578204.6 5681054.8 4912098 6451283.8 6436602.7 6032379.7 5094059.6 5523387 4030109.4 10107854.3 7538312.3 5010230 3977978.8 8679835 8074090.1 8441504.3 16057482 7918857.3 8815852.9 10819543.3 7894519.1 5700325.3 7369248.1 10584178.2 10182421.8 15319894.2 5352933 4720393.9 4207132.1 6214659.5 6971552.7 7548396.9 6873360.3 9641460.3 6318844.2 11993240.2 6984297.2 7029877.8 6625526.3 7999118.3 3991891.1 5633564.6 8641080.7 5826222.4 5560761.1 4761097.9 10361024.6 5549335.4 4980173.5 5433958.8 6690792.4 6625337.5 6728815.7 6618476.8 6348186.4 6244053.2 7017394.5 6845454.8 8032745.1 6849968 6549463.7 8605087.7 6724573 7388548 10010000.4 4402976.1 6997189.4 7924452.3 6672923.8 14110374.4 4232038.9 9865042.1 14654308.1 6704159 5314180.7 6082719 14689914.9 7457961.6 6476602.9 4597676.8 7446718.1 5367001.6 6642160.5 11487257.3 6964309.4 4758464.3 10932028.4 5860909.3 7045147.9 4617589.5 12189423 7685027.9 0 5033623 5490949.2 6971328.7 4581959.7 6532288.3 4661131.2 7662479.7 9825882.3 7522334.8 8812995.9 4820625.7 6027016.4 6392465.1 3145555.3 7623294.9 8468286.6 5480375.2 3930352 2335817.8 8775338.2 6985536.9 4734913.2 5662283.2 6163360.4 11116580.4 5162672.2 9714990.2 6591501.6 4190982.4 3983172.8 6903336.4 4458149.3 5819292.8 5626952.3 7385842.4 7165292 4686669.1 9772418.8 14047331.5 7937028.3 7976216.8 7199790.9 8971188.4 4762648.9 3501687.3 6124380.1 10659774.4 7863776.3 7610985.9 8096681.4 10931794.1 4174596.6 5701169.3 9498054.5 9171450 10309672.4 7661607.1 5958236.4 9778439.9 13794048 7971423 6879244.2 7486834 7184952.1 8542773.5 9577612.6 8546413.9 9419224.2 8305674.8 7035943.3 7460445.4 12589193.9 6833447.5 4350647.8 7079447.6 4954387.3 10277189.8 8514809.9 6419902.9 11266579.6 5077289 6738817.1 7988461 7708137.4 7535436.6 7689109 9488667 7698477.1 12512974.4 12562324.8 3841904.9 9537896.2 10225261 6401349.3 3565200.2 3617737.8 0 4834154.2 4942078 10280017.7 11955173.3 3283841.3 2758354.9 3252663.5 6623715.7 6799163.1 6112084.2 7033067.5 4423445.9 249.9817_65.5 C00102;C10981 26-Dichloroindophenol;26-Dichlorophenolindophenol;DCIP;Vinclozolin M+H-H2O;M+H-2H2O Multiple NA;NA 249.9817 65.5 4;4 250.0326_90.6 5263175.1 0 0 838033 2547844.7 0 0 485877.5 1566171.2 0 718845.9 1253045.8 2866756.4 0 0 1513507.6 1668527 0 1896842.8 0 693401.1 1110492.5 1927234.8 0 1619116.6 0 0 0 0 784044.4 0 1861908.3 1522514.8 0 0 1750289.7 885578.1 3449892 1029552.8 3074877 1474893.9 0 926318.4 995053.8 2794298.1 0 0 2689299 929616.4 0 0 0 0 0 1885277.1 1863914 1954862.5 1801898.4 1976288.4 1239280.1 968977.6 0 1310095.2 1118865.2 0 1711046.4 0 234367.6 0 959156.3 0 2580705.4 1315026.1 0 0 0 1820113.7 1166711.1 0 0 6259026.2 1551483.3 0 785966.6 2092801.6 0 3244765.5 1625243.6 0 3060227.1 0 0 0 0 0 0 777499.8 0 0 0 0 0 0 0 1571153.5 4185855.6 0 0 1692935.2 0 4428371.1 3589631.5 0 2207456.5 1060908.8 0 0 956845.1 1527280.2 2590612.9 508129 814006.6 3400976.8 0 1561655.2 0 0 1090433.5 859176 0 1512420.1 0 0 0 1442001.1 0 0 0 0 0 2237596.8 287696.1 0 0 2264614.9 1001098.6 0 0 0 586974.1 1030610.9 1408013.4 1176876 1719551.7 1820425.3 1256876.1 2485119.4 1530343.7 1880468.2 2388771.1 1772472.5 0 2153037.8 2100158.8 1497626.7 2729374.4 2160654.3 0 0 1756549.9 0 1468478.2 1488334.6 978351.3 686318.2 1479795.1 1752133 1200733 1294341.5 2016631 916647.3 2533022.6 1344330.1 871713.9 904770.8 2650162.3 1299827.3 3526013.8 1595834.6 2727482.7 1302708.6 1663097 1233385.1 0 1282710.7 2737739 4962169.2 8026336.7 0 0 458286.9 532449.9 0 0 1145141.7 921395.7 1207605.3 0 1580961.2 5328384.6 4071780.8 0 626530.8 0 1668249.5 0 0 3897284.1 1940282.5 4178288.6 0 1574274.9 0 0 2526357 0 2407380.3 1816983.7 0 1410597.3 2044163.2 0 1871440.3 1501592.2 0 2083105.8 1606817.5 0 1376328.1 2546124.5 0 0 1828984.4 350683.5 536527.2 464276.9 3236608.6 250.0326_90.6 C01163;C01278;C02080;C02167;C02514;C03666;C04480;C04484;C04553;C05375;C05655;C06047;C06048 3-Carboxy-ciscis-muconate;beta-Carboxy-ciscis-muconate;ciscis-Butadiene-124-tricarboxylate;2-Carboxy-25-dihydro-5-oxofuran-2-acetate;5-Carboxy-25-dihydro-2-oxofuran-5-acetate;4-Carboxymuconolactone;gamma-Carboxymuconolactone;Stipitatonate;Maleylpyruvate;Maleylpyruvic acid;3-Maleylpyruvate;3-Fumarylpyruvate;2-Carboxy-ciscis-muconate;3-Carboxy-2-hydroxymuconate semialdehyde;4-Carboxy-2-hydroxymuconate semialdehyde;4-Carboxy-2-hydroxy-ciscis-muconate 6-semialdehyde;3-Carboxy-25-dihydro-5-oxofuran-2-acetate;4-Carboxy-25-dihydro-2-oxofuran-5-acetate;2-Hydroxy-2-hydropyrone-46-dicarboxylate;5-(2-Carboxyethyl)-46-dihydroxypicolinate;5-(beta-Carboxyethyl)-46-dihydroxypicolinate;Stizolobate;Stizolobic acid;Stizolobinate;Stizolobinic acid M+ACN+Na;M+ACN+Na;M+ACN+H;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+Na;M+Na;M+Na Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=PAKGMMKOUIXEKV-UHFFFAOYSA-N;NA;NA 250.0326 90.6 4;4;4;4;4;4;4;4;4;4;4;4;4 250.0444_94.9 0 0 0 0 0 0 0 0 0 0 928635.1 0 0 0 0 0 0 0 266040.8 0 0 0 0 0 0 0 0 1011715.5 1041378.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 576571.1 0 0 0 0 0 0 0 0 0 754541.9 0 767569.1 0 0 0 0 0 0 768955.4 0 0 0 0 0 0 0 0 0 0 919189.4 0 0 0 0 0 0 0 0 0 0 973757.4 0 0 0 0 0 0 262708.4 599203.9 0 0 394211.8 0 0 0 0 0 696573.2 0 296449.1 0 0 476075.4 1601755.9 0 0 557645.4 798402.2 0 0 1115867.6 0 0 0 0 0 0 759703.5 0 1591512.4 0 0 0 470718.4 0 0 0 0 0 852592.6 0 0 0 0 0 0 0 626056.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1180498.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168055.4 0 0 0 0 0 0 719461.9 0 0 0 0 0 489213.6 0 914006.3 0 0 0 0 389251.1 695665.4 0 1131183.1 0 1217625.4 0 0 0 1472797.9 1205078.4 0 0 0 0 0 0 0 0 0 1128738 0 0 0 0 0 0 0 270806.8 480006.6 892107.6 1379907.6 0 0 211677.3 0 250.0444_94.9 - - - - - 250.0444 94.9 4 250.0994_59.6 68985940.3 9203595.1 17080756.4 17552561.1 54321482.5 34985711.6 28744116.4 28123392.4 31649931.5 32884822.4 29678924.3 29660371.7 40773080.2 33587172.8 29001947.8 35131341.9 34943528.4 37213093.7 31727437 33996283.4 33916744.7 31375149.8 32652342.6 32476637.5 42043511.9 13189323.1 13490785.3 25971105.9 38810967.3 40679040.3 34623737 38436891.6 31502668 31437358.2 39109959 30466962.9 32520179.7 33691980.4 27441597.6 37605392.2 49115297 31666242 37975662.7 53741298.3 46090871 50369361 58157691 60519039.7 15085057.2 13640887.3 14929914.5 7380914.7 16054326 14828787.3 35850505.8 47958969.7 36271040.4 38077796.7 45560613.4 36459951.8 41101715.3 39293255.1 42781104.3 32087338.1 40375799.3 48418286.8 42863515.8 33957519.4 52650560.5 45126946.7 39593658.7 35962085.9 39262262 42580218.3 13772654.8 13089407.2 39906235.4 43045944.6 44545313.6 46622079 40234729.2 43640902.5 59108493.8 31723456.8 39192310.2 35710763.8 34758230.2 43027145.5 39162768 26178592.4 37092563 35079383 23599060.1 37425157.8 39203157 42267025.6 35731869.1 9181063.1 9032867.4 3740158.3 6059052.7 12074011.8 12218005.6 23556336.9 40414917.9 31625256.2 44161824.7 34784186.5 44437927 49061060.2 42070057.5 35538332.3 41843757 35957367.3 41665067.3 41060708.7 38692240.4 29283960.8 32643215.9 39010197.3 35095245.2 37798252.7 39613916.4 13537844 43261017.3 37318661.5 36612343.5 33496302.3 28901744.2 30575443.9 27925701.2 32176875.1 47120888.6 35313799.9 39470369.5 29236567.5 30615105.9 81997194 29337708.1 54131271.2 40495072.5 34515775.2 39192223.3 39031622.6 42241096.9 41441762.4 19849757 19288829.7 10191219.9 6428726.9 23330648.1 2974378.2 28380537.6 27644379 44540719.4 18069036 43401782.4 30826152.7 34819377.3 52177784.2 40731947.9 43313193.1 41522207.2 41373377.1 42287383.6 52040933.3 42848776.4 43926031.9 32402406.3 38647494.7 39208691.1 38903907.5 34055741.7 16078242.5 4736918.2 41008624 46860229.9 34096151.2 31598754 46374421.2 44999201.9 34704739.3 30450967.7 42994104 33120660.6 38300980.7 29350879 32141006.8 34011798.5 45541648.8 33466341.1 35861330.3 39246717.2 34286798.3 31168200.6 40734821.4 18377042.9 15077955.3 3384876 4570822.3 10110824.2 11029528.2 38479425.6 40465662.3 35225457.5 37644864 46442470.5 41678301.5 44453823.5 44431919.1 44773653.1 41906090.4 33553120.8 40450901.7 42653219.8 43392181.1 39025655.5 41770924.2 40422144.6 37992357.9 39584546.4 43352146 14462417.7 12393813.6 44086257.7 41739084.1 40781013.5 40012410.5 36333654.1 42788188.7 41311668.6 23678338.7 34039433.6 37076336.2 35488827.7 35354811 34867485.2 31049596.1 33204431.9 42204849.7 33448788 35927910.4 35529359.6 7704092.7 7761127.2 2565407.4 35131113.2 250.0994_59.6 C08325;C10958;C15104;C18934 Amygdalin;(R)-Amygdalin;(R)-Amygdaloside;(R)-Laenitrile;Prinomide;LY-202769;2-2-(5-Chloro-1H-indol-3-yl)ethyl-3-3-(1-methylethoxy)phenyl-4(3H)-quinazolinone;Metsulfovax M+ACN+2H;M+H-H2O;M+ACN+2H;M+NH4 Multiple InChIKey=XUCIJNAGGSZNQT-UHFFFAOYNA-N;NA;NA;NA 250.0994 59.6 4;4;4;4 250.1779_16.8 5593317.8 543674.2 385411.1 366296.1 3421065.4 449539.3 522899.4 1227564 440293.3 467258.4 414343.1 397630 528931.3 1589899.7 303899.9 440308.2 453519.3 522522.2 201436.8 250227.6 363661.6 307049 3597105.9 418043.7 15446647.6 262299.7 186208.4 644668.3 0 14917841.9 321374.4 0 138295.5 5688715.9 4065485.8 0 402635.4 241994.6 306608.3 293289.3 0 261419.9 251625.5 0 0 284891.7 370092.9 6161261.4 271507.7 6218.5 1990214.6 749317.5 510997.5 465766.4 0 0 550965.8 3394474.6 0 512138.4 557877.6 564535.6 571504 565344.2 17926375.4 607165.3 548050.4 536214.9 546184.7 553345.3 534899.1 533649.3 606200.9 530888.4 497150.4 528444.7 0 12316938.6 543093.8 0 941649.1 1389008.7 461827.5 513160.8 0 505183.9 427255.3 0 510426.6 1621582 0 0 0 1068858 0 0 2294776.6 0 0 643171.8 0 0 343975.4 4674434.9 327821.3 0 279453.6 0 351743.9 399237.9 0 1822061.3 370891.7 0 0 0 534364.1 0 2920409.1 0 0 344456 0 0 0 257215.1 0 0 0 357786.5 0 0 0 229563.8 3137481.3 0 0 390093 0 0 0 0 0 0 243859.9 0 4903997.8 3873715.4 300589.3 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 2581889.8 0 0 0 0 0 0 0 0 0 0 1318028.7 0 0 0 0 0 0 0 0 0 0 0 0 1697524.8 9122715.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 592256.9 0 0 0 0 0 0 0 0 0 0 0 1590295.9 0 0 0 0 0 0 0 0 1600722.7 0 0 0 0 3970214.3 250.1779_16.8 C09571;C17463 Lophocerine;Nupharidine M+H;M+H Multiple NA;NA 250.1779 16.8 3;3 250.2609_26.1 5111126.6 0 0 0 2219115.4 1397372.2 764097.3 2626404.5 2535890.3 5393380.3 878721.8 2597882.2 3425769.8 0 7160658.4 4378235 4184331.3 3980839.3 3980105.9 5263672.3 9774387.4 4598772.4 3909806.8 2820177.2 5584420.2 0 0 4559940 3988719.7 1823577.3 5651120.6 2945200.4 995497.6 5490639.8 912262 466134 3899328.2 4674761.7 2062953 4790547.2 0 3491305.7 4400966.3 4094141.7 4946089.9 4094094.9 5087792.9 1909384.5 5116030.1 0 0 7578081.8 0 0 3043085.1 2135980.7 3479473 3787501.5 764349.3 3351019.8 2011749.1 2897214.2 1059003.9 2148784.6 2307356.6 4359535.8 4623894.8 2778689.3 3074741.4 5774583.6 4364788.1 6880667.8 2019403.5 4248412.2 0 0 2961684.7 3284872.2 3620827.1 4883184.5 5587781.4 2585982 2770453.1 2785209.8 1962548.2 841916.6 2707342.7 2165365.9 3511350.9 3439216.4 1331087.1 2252699.8 2480730.1 2670725.1 2603680.7 2892476.3 4338343.9 0 14082670.8 0 0 0 0 2235176.8 6997219.3 3780890.6 3186090.7 2350652 6005899.2 4490435.9 931508.7 3152659.1 1650087.5 2616719.2 5766460 2526060 2906678.9 1194974 5025317.3 4330165.8 1825658.2 6195751.6 4007678.4 0 4285359.4 4900797.7 705306.9 4048076.4 3606394.7 2523587.1 749444.3 5296262.1 2402081.2 3123440.1 3051561.5 3320259.5 2993201.1 0 4429094.3 5098427.3 2201768.8 3283212 1602208.1 2338253.1 3619075.1 4691672.6 0 0 0 0 0 13382495.2 2535441.4 2463830.6 2895429.7 2578191.6 3650465 2940922.3 2802956.6 3252470.4 2528401.6 2779548 2553813.7 3915465.3 2733428.5 3176852.2 3368552.2 3856419 2504957.2 3211283.2 3295998.7 2874524.9 3207865.8 14380006.5 10817713.9 2717504.9 3536479 2681161.6 3712541.3 2284865.2 3879189.8 2328718.8 3268554 3696755.4 3647966.1 3480989 2927189.4 2700010 2561333.5 3081606 2694639.3 2892977.1 2603235.6 3336888.4 4001845.7 3046367.2 0 0 2575630.3 0 0 0 3240376.2 3249997.5 5411039.8 2601251 2250801 2337422.6 1942992.2 2957933.6 2870829.1 2887132.1 1491742.7 2323156.9 2976538.1 2682619.5 3632018 2865308.4 3672652.8 2343498.6 3641355.9 6457953.6 0 0 2443279.1 2800090.4 2022235.4 3254755.7 3237749 5195081.8 4754923.1 3101372.9 2674923.7 2199221.1 16041838 3038257.9 1855777.3 2632552.7 1922704.4 3212946.1 1982828.5 3151569.8 2822309.2 0 0 8002497.3 3165964.1 250.2609_26.1 - - - - - 250.2609 26.1 4 250.7784_59.7 0 5076541.4 2592030.5 2121868.4 0 0 0 0 0 0 0 0 0 0 0 0 0 7930714.7 0 0 0 0 0 0 0 2683552.4 2262157.6 0 0 0 0 0 0 0 321863.3 0 0 0 0 0 0 0 0 0 0 0 0 0 2528049.7 2970839.6 3974620.4 3604038.5 2180586.9 2206588.3 0 0 0 521974.3 982691.5 615928.7 8362301 4788505.3 629548.6 3561851.1 590659.4 3309029.6 0 4113814.7 12819878.7 1331778.9 4000382 0 0 1794057.4 2146403.1 2147527.8 0 2116370.6 1045202.4 1016124.9 0 1349031.5 2658011 0 0 3463144.8 0 0 2951745.4 0 0 0 2740781.6 0 0 579438.1 0 2639049.7 2678378 4028055.4 3721086.2 2324810.4 2182774 0 0 0 0 0 0 10907588.7 0 5104913.1 6110548.6 804870.9 0 0 0 0 0 0 0 3539761.9 0 2288507.9 0 0 909249.7 0 0 0 0 0 1252717.6 0 0 0 0 0 0 0 0 0 0 0 0 4012450.6 1883322.8 1667282.1 3215702.2 3821263.3 1575379.3 3689947.9 0 0 134551.6 0 0 0 0 0 0 0 0 0 0 366327.1 0 0 0 0 0 0 0 2903882 4486879 0 0 4580457.4 0 0 0 0 0 0 0 0 0 3114022.7 0 0 0 0 0 0 0 0 2283816.8 1947673.7 4784474.9 3873977.2 3192134.1 2598302.5 0 0 0 8078057.5 0 0 0 0 0 926956.7 0 0 0 0 0 0 0 236596.9 0 0 2753974.6 2780647.3 0 0 0 0 0 0 0 293956.8 0 0 0 0 0 0 0 0 0 0 0 3414236.6 2919996.9 4696430.8 0 250.7784_59.7 - - - - - 250.7784 59.7 4 250.8039_185.8 0 0 0 0 677004.3 1741049.8 1628410.7 1009526.3 981858.6 1459657.4 535351.5 1694239.4 1554190.5 1618318.7 1054941.7 1938316.5 2091003.9 1947703 1729717.3 1310498.4 1677777.2 1585921.8 2363383.8 1886863 1596630.6 0 0 1366787.4 1156401 2042094.7 1909008.1 2163289.9 2374305.4 2017525.3 1686602.9 2162743 2244413.6 1636416.5 1505873.3 1635608.3 1795859.5 2128281.8 1489122.6 1094507.7 948126.5 942860.6 597707.5 985656.6 0 0 0 0 0 0 1380962.7 1682514.9 1433950.9 893406.5 1583263 1330274.9 1721598.6 1327636.3 1091922.3 1138116.9 1285211.1 1399369 1462297.3 1231143.5 1382768.5 434140.1 2288988.1 2037656.2 1394339 1280904.7 0 0 1261828 620691.5 1165526.6 1112287.7 1785622.7 1468805.5 790491.5 1389100.5 1959021.9 1389833.9 1501588.9 1208619 1362146.4 1897852.1 1857004.4 2061612.6 1168183.1 2462007.7 1657253.4 1593044.3 476993.3 0 0 0 0 0 0 1162359 1202412.9 922507 1268865.2 886109.4 2104918.8 1176227.1 1724554.1 1314224.1 889155.1 909973.1 905965.9 1300755.7 2204620.2 2354637.2 1049980.6 1738286.6 1774215.2 1476135.7 1765212.2 0 1034101.5 1485817.5 1668657.6 1459708 1856201.1 1323508.8 1592563.6 2043543.2 1446158.7 1204200.9 1489700.1 2992460.5 2258610.2 0 1725881.2 1011558.5 1316486.5 1324117.5 950003.3 1381598.5 1478592.8 1829524.7 0 0 0 914887.2 0 1406235.1 1743958 2176692.4 1199734.5 2241361.1 1935048.4 1913224.5 1921634.9 1930916.6 1533713.8 1419841 3186207.7 2243346.2 2819661.8 1406832 2095668.2 1764522.1 1415564.4 1285598.2 1446158.7 1368578.6 1637792.9 0 0 1372170.8 1540067.9 1132831.3 1674619.6 1198765.7 1235004.7 816394.7 1279233 1278910.2 1011299.5 1608875.3 1006616.1 1554172.1 829392.4 1465306.4 1516651 878294.1 941618.3 1159684.7 1500539.9 1360662.9 0 0 0 0 0 0 1220537.4 2386689.9 1006163.1 764625.6 1702136.5 1200559.2 757182.1 1520058.7 1168028 1357949.7 1544345.9 1341008.9 973584.4 1487725.6 1307897 1119395.4 1519886.2 1237105.3 1421669.3 865659.1 0 0 1231923.2 1149900.2 1764103.9 1500796 1165958.8 1190464.9 704085.7 1276325.9 1169030.4 1239986 0 2253807.8 1906225.6 1336413.5 2426153.7 2565562.5 1703907.9 2367154.9 1659013.7 0 0 0 1582808.9 250.8039_185.8 - - - - - 250.8039 185.8 4 250.8672_58.6 0 5287532.8 631366.8 2999576.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4203637.6 4789102.8 2021265.5 0 0 0 0 0 0 0 0 0 1372671.7 0 1652564.5 0 0 8364164.7 0 0 0 0 192254.7 4373027.2 2767189.4 7793577.4 9441120.1 3159822.2 7208468.8 0 0 0 0 0 0 1802604.2 0 0 4834082.6 0 0 0 1679476.1 0 4714150.4 0 6551898.5 2455958.4 2452074.9 4868955.4 6656229.8 4400092.5 0 0 8159098.2 3902520.4 0 0 0 0 0 112560.6 0 0 88223.7 288503.9 1017506.8 1552301.2 530615.5 1502238.3 0 410929.5 4469372.4 5048724.9 7832571.1 8657483.9 5824791.7 7192261.5 0 549583.8 9118879.3 477825 650701.4 0 0 0 0 1072711.2 937437.5 0 2179760.5 0 0 574133.3 504053.6 0 0 0 5585243.7 0 3223835.8 1874475.8 461121.4 0 1965161.3 1435676.1 631446.7 1984191.3 471975.6 2123531 4846201.6 843721.6 0 7428485.5 364863.6 420365.8 2056781.3 3710953.2 490282.2 5676822.9 0 4600367.4 7283021.4 8350245.8 8836528.3 7640509.2 3491705.1 931345.2 791355 553401.1 0 735198.5 976090.2 1495788.7 2038079 762230.3 9243092 984026.6 1654210.6 2686015.6 1943905.3 4023754.2 794728.3 10926042.3 529404.2 6348065.2 1015976.5 3346979.7 7084014.8 8199802.4 662063 757602.6 679176.2 2695612 807024.2 828407 1771901.1 2986899.7 2785291.9 5009098.8 1023649.9 741567.4 1260952.8 5837559.7 828276.9 0 725264.8 811904.1 0 2215857.7 4969314.8 5119076.8 4624508.2 8366531.9 9268833.5 6381038.1 8278531.8 1351695.2 0 2856623.4 2296855.3 0 4125267.6 3108570.5 352520.3 1139968.1 288749.3 1122556.3 3941489.6 485519.6 4622932.2 606020.5 0 2647098.2 2212178.8 458984.6 2668634.3 7932928.1 9319195.8 281842 5002124.5 675786.6 4810818.6 914673.3 459750.8 275790.8 1214528.5 786857.2 1607556.3 5017633.3 503855.1 2550974.2 395897.7 2402931.7 1754476.4 483250.7 0 1907860.5 5567971.3 8164547.8 8885913.2 5930327.9 250.8672_58.6 - - - - - 250.8672 58.6 4 250.8805_230.7 0 0 0 0 0 0 0 0 0 217461.3 0 470505 0 880750.3 0 0 0 0 830381.4 562726.1 357381.8 800985.1 795651.4 714393.9 1203457.3 0 0 0 0 1018632.3 1001774.1 470159.6 1337979.3 1192403.4 1111896.7 1174603.7 852107.1 862574.9 662745.9 599667.1 1086008.8 1104643.7 992785.6 540006.5 0 969367.3 609592.6 859752.2 0 0 0 0 0 0 921744.7 634647.2 888639.5 615249 967646.1 849629.8 535140.7 1222364.3 520805.5 695036.7 0 702590.8 1054259.2 1649744.7 701410.1 675202.7 1064880.6 1143515.8 711483.5 895320.8 0 0 904883.5 721342.6 995647.1 285630.6 811280.4 855761.9 736604.8 912754.3 325534.9 1045199 1009940.2 1216147.8 547002.3 854287.8 784419.7 1381130.7 766271.4 1109828.9 989969.9 496081.4 0 0 0 0 0 0 0 1021671.1 824940.4 756158.9 1174794.8 1057225.8 771518.7 573161 0 1031812.7 662344.6 802918.5 999064.8 880748.2 1518367.1 943500.5 1304249.5 605763.6 1161191.3 748922.4 1100690.1 0 827417.8 945972.2 834185.2 1028389.3 1634080.2 1200364.3 359327.3 454288.2 409653.6 614832.4 544475.1 892585.2 564038.3 0 783415.3 732105.6 699457 383724.6 893502.1 733819.8 849620.8 1055415.7 0 0 0 0 0 0 650576.5 1348876.6 1422602.5 1073169.8 1781098.5 863785.9 614282.6 566101.2 1612596.8 865824.3 495290 879483.8 1040939.4 1258570.8 1083025.5 851829.9 1246019.5 563148.8 319051.6 844921.8 630837.5 0 0 602647.7 793614.9 761497.4 827161.9 693270.3 656884.4 1047455.7 636808.5 772005.7 1000288.2 1113642 658868.1 870921.6 945161 705418.8 643550.1 602474.1 697621.9 633577.8 847469.6 1061113.7 0 0 0 0 0 0 1086646.2 782419.2 547724.4 1156208.6 1239752.7 945444.8 788098.7 1054525.2 836172.7 741861.4 667730.1 807467.5 901114.1 710866.9 815443.4 746506.4 889366.5 1126773.9 796885.7 1140251.8 0 0 1172157.5 928726.5 1007111.7 322642.3 740033.5 901695.4 604729.3 1383309.4 1265635.1 596327.7 0 421281.5 870568.9 920648.6 1462446.6 1210537.2 229113.2 1278850.6 386578.8 0 0 0 357308.3 250.8805_230.7 C07165 Triclofos M+Na Unique NA 250.8805 230.7 4 250.9068_99.7 0 0 0 0 0 1277111 0 0 0 1195586.7 0 619805.8 0 0 0 0 784648.9 0 2753173.1 385661.6 0 2657404.6 1011210.7 729842.5 798766.4 0 0 0 0 1010727.4 1965317.6 982180.7 628170.5 757438 1173146.3 0 1105454 1156652.1 1125997.8 534307.7 838825.9 1050712.5 1107252.4 1710908.4 0 1308495.1 0 678592.4 0 0 0 0 0 0 688586.2 782720.5 0 2331213.8 818287.7 574908 1219695.9 1558315.6 818319.1 781277.5 734680.5 1603096.9 941195.3 863446.5 1174530.6 2698861.9 911505.8 1024375.3 1843368.2 1811465.8 0 0 807653.5 0 1673617.7 1025681.6 1946687.8 3199348.5 1350597.3 916222.9 937380.3 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799615.9 3085060.9 974231.9 657030.5 757225.6 695920.4 1775553.3 1363843.4 0 0 783150.1 1007976.1 1474649.5 825538.9 793006.7 1751117.4 828987.2 0 653107.6 890205.3 0 772744.3 734167.4 894399.1 881907.6 1150844 679627.6 1917734.4 704340.1 0 0 0 662724.7 250.9068_99.7 - - - - - 250.9068 99.7 4 250.9122_50 5562345 9187961.6 2208466.5 1958331.1 1494787 2424982.6 3524646.7 2066811.4 2670034 2147570.7 1578265.1 2657380.2 2453727.7 400867.1 1587936.1 1591324.2 3048854.6 2411575.4 703817.6 1980501.2 2189152.1 1771181 2516164.3 1326076 526951.8 2195090.8 2069533.8 2106732.8 1013030.3 612432.9 1699479.6 2583509.5 1338718.5 1224178.8 0 2063229.6 492145.4 1389591.5 1675024.4 1571814.5 2437777.2 1306896.7 568268.2 1403031.5 1758737.7 920976.8 833232.9 1861712.4 2340816.2 4458700.3 10409992.2 8707394.5 4649750.9 0 4767924.5 970612.2 2988523.9 608176 693459.4 1475682 1970663.6 1315270 1765848.3 757954.4 2412859.1 1972813.5 922456.6 1827206.9 1051577.6 5552279.4 1994982.7 3058452.6 996592.6 569736.7 1115220.1 0 493331.9 1233859 1200143.3 2131816.4 987859.5 889249.1 0 1215515.4 2481984.9 779997 979008.4 2693651.8 2746197.7 3160210 2711749.9 1822383.9 3483347 961629.7 6803260.9 725234.9 2772385.6 1624016.9 1569493.9 7845700.1 10093848.9 1383535.1 1490147.1 1162966.7 1016614.8 1550981.3 1685091.3 2413355.7 689392.6 0 1112135.2 651984.8 5506311 763537.3 2500395.8 2659746.6 2104603.9 644867.5 2404559 1240425.2 1648491.8 2095910.6 1266700.6 1222244.9 1443154.2 985175 0 1772276.7 1104129.7 2745941.4 1650978.4 1710327.9 4464260 5418426.3 697420.8 4083014.4 1324487.7 0 1531815.4 1607472.5 1426274.9 1754990.5 3066402.5 1131852.8 2253844.4 3268050.8 1450083.8 1062199.1 7584209.7 8280448.2 0 1474036.7 1458847.5 538349.4 0 1669077 1393327.9 1925149.7 1537599.1 2070477.6 0 2561138.1 757518.3 2221344.8 2167397.2 0 1319358.8 2438332 4827834.1 760789.9 2871110.6 801630.9 3832172.9 0 1439858.8 3242339.6 1304424.1 670670.2 2128514.5 4120649.8 1015997.1 2481983 867776.7 632294.4 1061700.2 1373991.3 3395407.9 3530477.4 558368.8 2257313.7 3324996.8 1265331.2 1027981.9 328965.3 361517.1 3193591.1 0 0 9275993.7 9637108 1549131.3 1691560.8 1295499.4 1140096.6 2334843.2 1420508.9 1374809.8 2110788 3361008.4 969484.5 2183772.8 807797 2445168.4 956806.3 2750926.8 1615483.2 4887198.6 1433413.6 858917.9 508268 1303825.8 7601975 1492913.4 1573837.2 1036812.2 3093296.8 3164329.1 2201196.3 1399279.5 1347269.9 1017092.8 2386869.9 1699432.2 534577.6 0 970645.7 877676.5 2924904 924625.1 2103375.8 1745934 4383770.3 1069952.1 1525435.6 4396921.9 7455754.8 1735261.5 250.9122_50 - - - - - 250.9122 50 4 250.9224_30.5 0 0 0 0 2187099.4 1069488.3 0 0 0 41573.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2727544.6 0 0 0 0 0 0 0 0 44137.4 0 0 0 0 29271.4 1046897.5 0 0 0 0 0 0 0 0 0 994559.6 0 1058059.1 0 0 30845.9 0 1040799 7241.1 0 0 998868.7 0 0 0 781500.4 0 0 0 1976.3 36465.8 1412776.4 2167951.2 0 676366.6 1370591 937954.9 0 739862.6 1365199.7 48931.4 0 0 0 17611.2 0 2182275.9 0 0 0 4280084.7 702814.4 1101089.5 0 0 0 0 0 0 0 0 265860.5 890521.6 0 232309.4 0 0 0 0 0 229534.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210052.6 0 747363.4 0 1040689.2 0 0 0 0 0 0 235266 3999167.5 0 0 0 0 0 0 0 0 0 0 0 0 303240.3 0 0 0 0 0 0 0 0 0 286210.9 0 0 0 284027.3 0 0 0 0 291098.4 0 0 0 0 0 0 3281580.2 0 0 0 0 0 0 2432805 0 0 0 0 2631010 0 0 0 0 0 0 0 0 0 102869.9 0 986312.1 0 0 0 0 715867.9 0 0 855975.5 0 0 0 0 151179.1 151035 0 0 1158010.1 0 107057.6 0 0 0 0 0 0 0 108653.8 0 0 1142814.9 137043 2687123 2285661.7 112825.8 0 0 0 1910830.2 250.9224_30.5 - - - - - 250.9224 30.5 4 250.9552_57 0 105515.1 0 0 2157829.8 2729854 501113.3 871677.7 364914.2 449356.7 361319.6 3577040.7 1334520.5 19543.5 296198.1 1434704.5 1473985.5 3159522.7 316297.5 2314711.1 2032904.6 1423657.9 1906489.1 387675.2 19711.1 590238.4 0 1710194.9 959383.3 2561268.3 1056556.8 320366 67163.6 1807660.5 1144128.3 0 1182827.7 11632.6 240051.5 739355 1136343.7 1810676.5 165416.2 141180.4 436629 371896.9 572059.5 1339622.4 345098.3 251157 358704.7 3313741.3 2596181.9 0 3553890.5 555010.7 509974.9 501030.3 422128.9 664005.5 573982.6 443037.7 855160.5 759230.8 527520.7 429826.6 464162.7 606784.1 553630.6 613670.3 590654.4 673253.1 494898.4 406642.9 1185193.3 839382.1 2998959.8 2068166.6 685168.1 562450.8 954974.2 751896.8 613985.3 397861.9 416308.3 714330.3 498700.5 465508.6 724136 979072.4 296907.5 530051.3 652427.4 702791.5 550146.9 789284.9 600681.7 3903790.2 3596231.8 689339.3 5808292 941067.5 0 506643 682019.2 533077.1 501876.6 436209.7 450973.7 517645.5 653411.1 428369.8 660429.4 1246733.4 1114869.1 676885.8 1675580.5 640927.3 1364330.4 1260413.3 481408.6 687485.8 888450.4 2579524.4 572119.6 420348.6 0 1196556.9 1547297.4 772426.6 355104 664014.1 725428.8 1327840.1 558454.2 423771 424630.6 170426.5 513244.1 455026.9 1581217.8 648538.6 952331.5 1016034.8 790436.7 431414.6 2963297.4 0 1731433 1529075.4 0 0 1393620.4 965482.1 0 0 0 1378073.6 1182948.7 113042.2 1319567.9 816385.4 1784472 354515.6 1514686 1467047 522560.3 873725.1 85769.7 0 2818871.9 124381.5 886043.7 0 0 440990.7 410403 2126481.9 976277.7 881116.7 268875.2 765449.8 97533.6 361839.1 656037.7 1984745.6 2089206 406973.7 1288265.9 0 1041288.6 1243669.4 1000234.8 844771.3 461768.8 483257.9 0 0 4659669.6 0 4503841.3 403358.6 2575550.3 1197357.2 4335973.1 538497.8 1451028.5 1443176.8 1283539.5 320608 929247.6 369348.1 1182911.6 438867.7 1130028.9 371244.8 1045090.7 846832.2 643388.9 285363.1 661683.5 681717.1 2608774.3 461817.5 669558.1 626083.3 522032.1 527860.6 917079.2 594691.2 1000650.8 996274.5 509259.8 466417.2 154914.7 381825.8 669926.7 561389.6 346221.6 456188.2 1122075.6 2377886.4 960137.4 1198989.1 0 0 2597593.5 250.9552_57 C12251 2-Iodo-6-methoxyphenol M+H Unique NA 250.9552 57 3 250.9605_99.3 967184.5 2034104.4 0 0 0 0 831574 637398.4 770103.6 660949.6 630807.7 689009.5 0 330229.4 475695.4 718596.6 0 0 619901.2 591551.8 566833.1 1264254.7 0 501997.5 634396.3 1471886.3 1741833.8 0 2869109 518738.5 489154.6 1201297.8 1268403.8 596913.6 642031.5 600458.5 698786.5 715865.4 1244452.2 1103780.2 731914.7 411706.5 621153.3 725836.9 1017187.3 1371283.6 929721.3 693451.7 1673601.5 0 1656916.5 1877611.2 0 0 582635.5 388424.4 718573.2 858431.2 1169297.6 575767.5 1169738.4 1600017 754730.5 704609.3 1436585.1 839925.5 0 403280 418701.9 745550.7 702864.7 705386.7 2582122.9 687263.6 1718697.1 1124036.8 595051.5 1221946.1 698527.1 610141 2603198.3 967322.4 1421765.3 749033.9 981275.2 715402.7 591968.6 0 515245.9 495357.5 942042.1 426107.4 1144233.1 469429.2 569634.5 637025 0 0 1402006 1356249.4 1709153.1 1276094.6 0 754289.2 1179721.5 682045.4 626495.1 0 3628015.4 568487.8 0 1023987.9 677769 797148.8 654845.1 705374.7 792553.5 0 573997.4 603610.5 977017.1 947738.8 578585.1 0 0 670535.9 718313.2 925813 1219579.7 726795.1 455045.6 957879.9 1039107.7 1095812.4 447473.3 1711211.3 0 819910.6 1376940.7 907544.2 710979.8 0 853677.9 657471 805174.2 995554.2 0 0 0 3682643.8 0 0 0 735608 465660.5 620429.9 0 0 710815.6 577173.9 615337.8 1677154.1 1192432.6 682362.5 1266101.1 837462.6 617402.7 813380.6 685787 642019 730995.4 1294190.9 681344.6 0 1371318.8 0 0 771020.1 1177015.3 1092419.5 1063156.4 807324.6 750416.2 1085671.7 708028.7 719414.7 1090372.2 591821.5 861635 0 0 838076.6 865575.3 0 738732.9 678615.6 0 627859.4 1435148.4 1524696.9 795363.5 1428094.8 1028545 1430254.3 1212662.8 766856.7 498264.6 1094876.3 695704.3 522231.8 1667082.6 479263.2 1844640.9 1260931 607020.9 575301.7 1566929.7 1599162.1 270192.5 1160592.7 605290.5 653521.2 1350162.7 1760378.9 884594.9 553784.7 958961.5 1046312.8 523150.1 2181427.2 548795.6 696777.4 711886.8 708748.8 559220.8 381033.2 794330.6 880234.2 1414432.1 334929.8 185284.9 376560.5 789479 1052853.3 1105545.1 1061342.3 630827.2 250.9605_99.3 C11536 (2R)-O-Phospho-3-sulfolactate;(2R)-Phosphosulfolactate M+H Unique NA 250.9605 99.3 3 250.9733_58.5 14198446.3 2530850 8389215.2 5046445.6 22844983.8 18858271.9 15050095.2 21674260.5 15892922 26722773.2 13949516.6 19957109.6 22815181 20444003.5 16860671.3 16016728.9 20412025.9 25606979 20546663.7 18314484.6 19716066.1 24074047.6 14167110.3 18183811.7 14737241.7 5690190.5 7310701.2 11898244.2 28428909.5 14461511.8 20285023.5 22953670.7 12311068.6 19049164 17388794.4 13756684.4 16681583.5 13238153.8 18222620.7 21012199.5 12363729.9 20699603.5 15518631 15717556.6 23388613.8 16240796.4 15206142.4 16449820 3923579.5 3276242.3 1993808.3 2506010.5 9478517.1 5373349.5 21910198.6 21019504.2 17627305.7 17511214.9 20520860.3 22139009.9 22218563.4 24108525.7 19042205 21202709.5 22952258.5 16890870.5 16517573.2 15967711.2 22042719.2 22187188 22950445.6 14311793.3 18561147.3 15992382.4 4090426 6236612.5 17500004 19850454.6 21645152.3 16798615.7 20224544.6 16554044.6 20977975.3 10728552.8 18145118.4 13161905.2 16951669.3 22058101.1 20328108.6 14066486.3 12942749.9 18184946.9 7006377.1 13731660.7 11955329.8 20360987.3 15836500 2378155.3 4878279.5 2132738.5 1126705.3 2504160.1 5570871.3 18202765.2 18552011.8 16917451.2 18125329.2 16610920.6 17302601.6 26131900.7 22857509.8 16285679.2 24631146.7 21288272.2 21066930.1 21644652.9 17440988 23323794.6 15544384.7 17440056.5 19562667.1 22073147.7 22378040.7 6350041.8 14374848 15466609.4 12267422.2 19755131.1 17630153.1 22373537.1 13025641.8 15898133.8 16243109.8 14981373.9 13058703.5 16457420.5 16818780.9 3362220.6 17620335.2 14306659 20089708.5 22210980.4 17438223.3 15103713.3 20274033.6 18503387.6 4834525.7 5948618.3 3381996.5 3542758.1 4322921.1 2343367.9 23767671.3 15976335.7 8633008.9 10429960.4 9825899.2 22275613.2 17783282.2 15670238.9 19064161.4 20046496.4 17582146.5 15293756 17956714.1 23125412.8 12842775.7 14099672.3 13410806.7 11320011.3 15827109.1 18506832.4 17926524.4 5658537.4 2703491.6 18576837.3 21007817.6 17601810 22836079.1 22604452.6 15400284.1 22002258.8 15460331.2 18352555.3 19463947.6 19320488.9 17458846 15803065.4 22271797.8 13025226.3 16911879.2 18963504.8 25013616.9 21733538.4 20135966.4 20995256.2 7838013.1 5031945.8 2789755.2 3810324.4 5727145.2 5915316.2 22169304.1 21661644.6 14642966 22770061.9 18255321.5 17466083 19937774.5 13629126.9 15377284.5 15713059.8 18385186.1 16365399.1 17501516.9 17418884.9 21550317.4 31402003 18153593.1 14462795.2 22100542.3 18639572.2 6960981.5 4916442.2 21422652.5 20963799.5 19009856.6 16518868.6 16685751.6 21586931.9 30969278.4 11681601.8 17626709.5 14899087.4 8443598.5 13847173.1 17927387.4 19661452 13053423 14221374.3 13453582.5 14728742.3 18914824.3 6174015.1 6090395.2 3469241.3 10696350.5 250.9733_58.5 C01272;C04477;C04520;C11555 1D-myo-Inositol 1345-tetrakisphosphate;D-myo-Inositol 1345-tetrakisphosphate;Inositol 1345-tetrakisphosphate;1D-myo-Inositol 1346-tetrakisphosphate;D-myo-Inositol 1346-tetrakisphosphate;Inositol 1346-tetrakisphosphate;1D-myo-Inositol 3456-tetrakisphosphate;D-myo-Inositol 3456-tetrakisphosphate;Inositol 3456-tetrakisphosphate;1D-myo-Inositol 1456-tetrakisphosphate;D-myo-Inositol 1456-tetrakisphosphate;Inositol 1456-tetrakisphosphate M+2H;M+2H;M+2H;M+2H Multiple InChIKey=CIPFCGZLFXVXBG-FTSGZOCFSA-N;InChIKey=ZAWIXNGTTZTBKV-JMVOWJSSSA-N;InChIKey=MRVYFOANPDTYBY-UZAAGFTCSA-N;InChIKey=MRVYFOANPDTYBY-YORTWTKJSA-N 250.9733 58.5 4;4;4;4 250.9876_70.3 0 45865.1 0 0 0 951902.8 1838284.4 3540982.9 1283823 256599.5 1254979.6 0 51017.5 1557029.7 571359.6 161010.6 547107.1 0 353763.1 1458536.2 1127294.9 400725.4 776969 1660010.1 0 0 0 0 443419 435252.5 0 226339.6 1692572.4 1174528.5 1540926.6 0 65963.1 182944 0 0 0 0 1567309.1 0 0 0 362120.8 385861.8 0 0 1173100.4 567128.6 0 492015 1413016.8 754357.6 355001.9 0 960516.4 1661339.1 427508.5 1492142.8 1881943.1 738746.3 780095 1788437.3 393219.2 411300.1 1299648.4 452873.6 1251827.6 106131 1281714.7 3075990.3 294619.8 0 0 0 341675.4 612567.8 194255.1 1112882.8 112470.5 0 0 83682.6 0 0 0 198138.5 0 266254.1 847438.9 0 529116.8 234178.3 1653584.4 0 3513244.7 1601114.3 2895577 892200.8 0 0 0 481517.9 997870.6 0 776785.4 576738.1 0 400204.2 589793.7 487051.3 628442.4 0 691733.1 549075.6 0 0 0 556703.2 0 0 0 532074.2 1082453.2 0 458843.9 592166.3 0 508696.4 569605.7 585431.5 1886971.2 488207 0 0 0 0 0 1357164 0 575528.9 1274526.2 486930.8 0 0 4995368.6 213042.2 0 0 0 91848.8 0 0 0 678278 211739.2 0 0 0 667068.7 0 732885.9 0 0 967454.3 742918.2 0 0 825398.6 312060 3470980.3 0 24042.2 183737.3 230734.9 0 1624416.7 893326.9 0 0 736386.7 220220.1 0 341279.2 0 204212 0 0 1812194.9 1999795.4 0 0 0 0 0 669300.9 0 0 0 500787.7 0 1630763.3 290590.3 1414015.9 1331744.5 90426.2 915038.6 0 0 1506239.2 0 0 351416.1 0 571164.8 0 0 0 0 0 0 288939.1 794644.7 518566.8 492703.9 0 336521.3 0 0 0 0 0 326699.2 0 423942.9 608701.8 0 0 0 2339097.4 0 0 313001.1 285385.7 250.9876_70.3 - - - - - 250.9876 70.3 4 250.996_75.6 520136.6 960583.1 730346.4 295196.7 491319.5 939583.8 980126.8 749079.3 1103234.9 124503.4 943494.1 1088202.9 1413919.8 939825.3 1167769.2 973212.6 1070516.9 1117915.4 867192 891219.5 846449.3 887719.7 806362 713806.3 967850.5 527181.1 250711.7 210317.3 1146851.4 711439.9 1143638.4 844587.7 975215.3 743692.3 2010123.3 986828.3 1044479.3 1413907.7 948287.9 972850.4 1738630.8 886309.4 1011008.2 478153.5 585462.9 784826.2 1003369.5 819617 526112.6 504305.1 2384947.8 3823782.3 610800.1 491618.7 967932.2 942064.3 812605.3 843999.2 781656.3 839504.7 977415 812985 936726.3 816000.3 989207.7 1113374.1 810645.1 781106.2 920636.2 1050159 624131.8 843503.9 827409.4 880474.2 1017816.8 1888592.9 884748.5 861181.4 751529.3 842131 743054.9 905540.2 1282126.7 827788.1 772344.8 758794.7 759711.7 737606.6 873018.1 707591.7 962406 758052.1 605184.7 805387 743143.9 702427.3 750115.4 941429.1 537131.4 618789 1110334.4 511720.6 0 888747.3 850694.3 827771.4 843147.1 782929.4 823925.9 801851.8 940916.1 860038.6 984481 855463.9 761858.3 741953 843510.4 713865.5 740489.7 791497 695479.7 850663.8 717157.8 704589.3 891461.3 729159.8 1661758.4 721355.5 721178 749484.5 766789.9 702769.1 937149.2 915840.4 788229.9 708602.9 772886.5 3344959.9 819766.5 757968.1 857460.4 835237.2 721967.7 727687 984485.7 1000184.9 2676227.4 764465 1477935.5 1191611.9 1491168.7 0 674397.3 1253507.1 1468793.1 2026012.4 614706.5 870216.2 904175.2 856661.7 696326.4 798019.4 1721737.1 784788.8 1488373.2 1804428.1 637997.7 686753.4 792537.4 915326.5 637284.7 968840.2 913271.5 0 0 709970.3 842456.4 1117949.2 765052.5 937698.3 921468.5 679762.9 1065190 692766.9 493546.4 886913.5 730213.9 679568 607064 672577.5 542914.3 675515.1 499409.4 368011.7 803975.2 641323.8 0 642202 1971518.2 442246 520725.9 648000.1 911964.6 1044358.9 924250.3 1061250.1 910790.8 1058029.2 918047.5 676394.9 894499.3 951091.6 706861.2 880499.4 853393.7 877377.5 954628.1 815358.9 806712.8 979407.3 840627.2 893488.9 2066744.1 733446.2 1003068.4 888627.8 889469.2 1014830.2 774764.8 934448.8 819033.8 622716.9 817278.9 766721.1 3584255.1 713275.5 782408.2 886961.4 856184.4 885130.6 944600.3 901646.9 763411 453036.4 300813.2 860707.2 821041.9 250.996_75.6 C03797 Oxidized Photinus luciferin M+H Unique NA 250.996 75.6 3 250.9997_94 0 979081.4 0 3980480.5 1038874.3 710265.5 792390.8 859763.5 878505.2 887269.7 1156923.1 1078578 1200363 853423.4 667455.1 1035333.2 954302.1 953731.8 761175.6 907005.6 824751.7 934766.7 730020.1 846822 863279.1 861373.7 4906425.1 4804083.2 900593.4 733821.2 1082366.7 952160.5 844611.6 879492 1105614.6 1046098.3 1023594.8 752245.4 1124384.8 1080813.3 902335 818081 1252590.7 708900.8 944474.8 1024300.2 681384.2 1349460.2 1211919.1 1688105.7 928741.3 1721943 1189615.1 0 1074516.1 194531.6 870243.5 336900.1 518307.8 380771 1050789 1283343.7 698917.7 962846.9 376611.3 1090299.9 712246.2 907787.8 666803 1352734.6 1396369.5 1182485.6 1723687.3 1523761.9 1332403.9 5843502.5 1429364 1218102.9 1917713.5 732254.6 776710.6 703567.6 1335777.2 789508.8 912528.3 1054344.5 1384310.9 1498873.7 1165028.9 1430305.8 460876.2 1315224.7 649672.5 1182395.5 1434617.6 1147812.6 1482396 1104749.5 1898244.4 1353071.3 996928.7 1350385.9 6330276.7 1390156.3 1360162.6 1323120.5 1217621.8 1327151.1 881770.7 978886.2 1126737.2 1133565 966594.3 810420.4 1015884.8 945281.2 1020860.8 1059018.9 689913.4 1087033.4 1203109 1122505.7 1472459.9 1110303.8 918661.8 848915 899918.5 727761.6 639998.1 1320004 809846.1 883404.2 1101449.2 999709 982944.7 995411.7 1079513.8 4479256.7 1159637.7 875101 795177.1 887468.7 1059600.7 623845.8 1020687.6 872744.6 1470822.9 1447130.1 502208.5 86454.7 3752071.8 2998418.6 1357120.2 1045028.1 538937.7 501182.3 829854 971971.6 580480.4 260678.8 1301718.4 376837.2 1415801 49512.2 756249 257880.1 730145.2 51311.7 1161876.6 647396.9 393237.2 1253230.6 878394.5 1073485.7 2324802.6 1358676.7 675436.6 232554.3 2061215.5 1982002.3 280444.2 1539148.1 1123519.1 2707123.4 1722692.8 2333964.1 1080375.6 853531.3 839567.7 1719479.4 2165037 1236740.4 1093293.8 991023.1 1626253.6 978230.8 1578424 1474493.7 2423062.2 581238.6 647528.7 3386390.9 639397.1 574141.6 653615.4 1874560.3 1570382 1497658.9 361805 545513.8 1417253.9 1939901.8 1599453.1 775427.7 2090284.2 1424660.6 1475069.8 272756 1224273.1 150745.4 1161514 1084206 2091561.2 3115218.3 1293621 1831336.2 1176254.6 250291.1 1440749.6 0 1374468.2 1191474.9 37303.7 1589141.6 2455706.5 144211.6 820262.7 1405125.6 681283.7 868939.6 294508 1552221.5 2150621 839228.1 2528003.9 1046630.8 853910.9 250.9997_94 - - - - - 250.9997 94 4 251.0002_219.4 0 706043.4 0 902500.8 1064002.3 799432.7 468183.8 972414.4 1448982.6 1115429.2 1087554.6 946252.4 1955883.8 913269.8 1190101.7 1405538.2 531512.2 1083368.9 1059138.4 1120866.2 1070717.8 1144988.5 1016663.6 503590 747544.1 2260049.5 772763.3 942989.5 2013819 1168506.6 741692.2 1327416.6 1640086.5 1368645.1 1716107.4 501770.6 1167236.9 1648802.2 1987914.2 1605802.3 1117486.2 1159159.5 814959.8 2040208.1 1019296 1553009.4 799702.5 1552451.6 2294547.1 2131340.1 2242030.9 1814781.3 800385.8 1208393.7 894866.8 827728.2 1329059.1 1123212.7 530740.9 894831.7 734920.5 1070295.4 701108.2 657106.6 1366526.9 2006681.4 1180858.7 1841034.5 1008920.2 1113008.5 1583952.6 1731880.2 2407743.7 1125878.8 2601230.1 1829012.3 514429.5 1127367.5 1741143.2 1556632 1353783.8 1640234.5 1048542.7 888034.6 1140171.7 710666.6 1990656.6 533018.5 1304429.9 945435.4 930023.6 1753311.7 971211.4 1841701.6 1363314.6 1246807.8 584787.3 1279865.2 1125408.5 2288028.9 1614928.9 1526861.7 1376444.8 848438.7 627797.8 1674584.7 1378242.3 1319788.3 969586.7 662102.9 1930440.6 1067841.1 1082111.5 839836.4 844438.5 1106855.9 1380528.7 519823.6 1582045 638594.3 818061 455226.1 1780250 988333 1903311.1 2110574.3 1491538.1 1726114.3 1331467.5 779628.4 824938.8 1634716.7 1551892.2 680254.1 915113.7 855913.9 1671646.2 1989582.3 2170617.1 512872.7 823029.9 1477507.2 926797.1 925280.3 1536226.7 1542449.7 2193255.3 872248 619147.3 1958972.5 568585.5 1786219 807179.9 980854.7 835067.5 1487231.8 914153.2 1065152.3 811202.4 772126.7 1035683.9 915044.8 1738497.8 1961755.9 985245.8 1833759 1444674 1240628.7 1162384.5 746509.9 758219.1 1077691.7 568276.5 1037863.1 1242414.6 997774.5 1002893 1128343.1 812579.6 790584.7 1373118.7 1493518.2 2647781.7 1303194.1 1734669.3 1742911.3 2460681.3 1234062 764399.5 970606.2 1390927.2 1633897 1091465.6 861782.5 1009748.7 1240021.2 660105.4 1725127.2 2588379.7 1412104.3 1405681.2 1225229 1321754.5 1355160.1 1804359.7 913118.7 1454141 2051783.9 1511620.1 2372586.6 856412.1 626465.2 2524370.1 1271488.9 1934439.5 920734.3 1446899.1 1358937.5 1373284.4 2171990 903303 2288584.9 1673970.9 1749037.2 609024.4 1626015.8 886642 1016564.3 1160337.2 1337927.3 1031577.1 545304.6 673616 658573.8 1888657.8 845484.2 1302008.2 981336.3 1188850 1152773.2 996586.1 1447543.2 1086913.3 383238.8 735296.5 979365.4 767539.9 251.0002_219.4 C06643 44-Dichlorobenzophenone;DBP M+H Unique NA 251.0002 219.4 3 251.0359_70.4 1631829.5 7221789.3 0 0 1125603.5 820141.5 1272040.9 1515668.6 1596823 6033693.6 1053921.3 1015912.6 2414080.5 1699274.8 1184460.3 2309068.1 1243444.4 2717545.7 1310226.2 3842615.4 1397050.8 1429123.4 1158342.2 2682298.8 3355582.7 1039111.3 0 2172541.5 803516.3 4827331.2 971904.5 1056200.4 1267781.9 971235.2 2183557.7 1847013.5 8774845.7 2986489.9 1494560.4 2420513.3 3520875 691969.7 1312937.2 2200124.7 4192751.9 2382150.4 3712763.1 1570914.3 0 0 5407469.2 5786810 0 0 2260231.6 1281901.8 3394090.3 2509822.2 647001 1794583.9 1405402.3 5650386.7 1810253.2 851329.9 598935 955980.5 825235 1503589.8 1687622.2 3410432.9 8282735.8 3253125.4 567826.4 4404541.6 0 1268733.8 995869.5 933492.1 1107491.9 2116545.2 684490.1 2003040.2 2067045.7 3364192 2560221.4 2240255.4 3169866.6 3554241.7 2035050.3 2837119.4 326502.6 2962958.4 1040300.1 1331177.7 1810974.8 1058211 4039220.1 0 0 4419575 3808235.7 0 0 3794852.9 3772993.7 3440347.5 115092.1 4904396.8 0 4798711.4 1143156 1041192.1 2338339 566780.3 990669.6 3089301 6037334 625409.8 2100240.8 1018529.3 558218.6 4501462.9 5560286.8 0 1010114.3 1804928.8 4665405.2 1787104.4 3269412.9 1305494.4 1139533.7 914327.8 4102118.5 786684.4 1638586.3 1889835.1 1162541.6 0 831160.7 5215678.7 2503473 3720386.3 778795.7 1567084.2 2325070.5 4728805.9 0 0 2858846.9 3576626.1 0 0 5196615.5 891357.2 712153.2 879850.4 974051.3 1773322.4 1291236.7 1538383.6 4088307.5 1660109.5 1245850.3 4610890.4 1724912.8 1209143 2622509.1 2687364.5 2757532.3 1445430.9 1379223.5 1717236.8 11499595.9 0 0 2095094.9 3513057.3 2246251.4 1784021.4 2976164.2 1244751.3 2133871.4 1901750.2 1722130 3831793.2 1907481 2381197.1 1799750.7 1698130 3372524 3543123.4 1558576.7 1770188.3 6669430.4 2344263 2224522.8 0 0 2774139.1 3258258.1 0 0 1937572.6 1958819.4 802457.3 1443095.2 3221034.1 6713339.8 1934682.5 271442.3 2458376.6 2778854.4 1961106 694177 1865582.8 497523.1 349361.7 2352828 1486818.4 509565.5 2443478.6 3090188.6 0 3149938.4 3311591 3588227.6 812810.9 1850595.4 693614.9 5301745.5 3657961.6 6013159.3 835259.5 1064475.5 0 976114.4 2385160.2 2192164 3929405.6 4556236.8 1713023.2 180852.4 2572490 0 0 3699534.1 7379309.9 251.0359_70.4 C14216 44-Sulfonyldiphenol;Bisphenol S;11-Sulfonylbis(4-hydroxybenzene) M+H Unique NA 251.0359 70.4 3 251.0514_98.7 0 0 1542226.1 1958285.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8812902.2 8593117.8 0 219230.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 787412.6 0 0 0 4941658.8 5003401.1 1316665.5 3921388.3 6368635.1 4431334.6 1198568.4 2201986.7 0 1196150.9 1397212.8 0 993617.5 0 1135371.8 3057618.6 1208887.1 1078022.6 0 751129 1082770.6 1360837.1 0 4595449.7 1045462.2 1104264 13545578.8 8569621.4 1099927.9 1605794.7 1094347.2 1053546.1 1178463.4 1525540.8 1260432.5 1105797.8 0 1397532.3 2336729.8 0 1566629.4 0 4388425.7 0 0 0 1765801.4 1092109.5 0 12097123.6 10466251.6 2689147.6 2511701.9 9922475 9193954 935680.3 846131.7 2219179.8 813379.2 0 2725221.9 2002603.1 542938.6 892019.3 1041858.3 0 0 477405.1 0 1404187.4 0 0 0 0 0 10227817.7 1013383.6 0 0 0 0 735662.7 0 3785201.6 0 0 0 0 0 0 0 1473738.7 0 660879.1 0 0 1669609.1 0 7951091.9 3355609.9 1833371.1 2106577.4 5046805 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356635.4 0 0 0 0 0 0 0 5422932.5 1086324 0 0 1642745.7 0 0 0 0 1292210.8 0 0 0 0 0 818700.7 0 0 0 0 0 0 0 7286721 4459411.7 1593116.8 2615672.9 8139181.6 7457877.4 1103149 0 1137150.3 922806.4 914350.6 1220889.3 1282157 0 780144.2 890285.9 0 836585.2 0 1047388.7 1291267.8 1024868.5 0 0 1729121.2 1078063.3 12320864.3 8839060.9 1106373.7 1284893.4 1264637.7 0 0 906004.9 0 0 5018960 0 0 0 0 0 0 0 0 0 0 5655801.2 5864613.9 1238455.7 0 251.0514_98.7 C01691 Diflunisal M+H Unique InChIKey=HUPFGZXOMWLGNK-UHFFFAOYSA-N 251.0514 98.7 3 251.1024_41.3 596493.4 0 1989327.9 1712180.1 1051505.5 533170.5 619866 3602136.1 2626950.9 4040858.2 1559519.9 2840533 584569.9 765853.6 1486426 152197.9 2702648.4 4608845.5 377294.2 441590.9 2752945.2 2512836 0 1220632.5 263463 460412.3 1124227.5 1745609.4 573339.6 4159952.8 0 386053.2 0 0 1719366.8 0 451458 687256.7 1126659.5 3810084.4 624005.5 3100217.5 1525138.4 367182.3 0 733774.6 1834654.6 890245.4 1054295.7 893327.9 0 0 0 753914.4 399419.2 1454647.8 788993.4 707023.1 4113603.9 1741080.5 769811.4 4753237.1 0 648037.3 1960149.8 508408.1 1533084.5 634774.3 1205589.6 168744.7 2133854.8 1251388.7 503352 713021.8 4949193.3 2017428.6 939164.7 1038579.2 531987.6 536767.1 1750675.5 704737.7 1333974.6 3300832.9 1245638 3124466.6 598444.1 1553573.5 1072593 4915071.9 2494063.9 0 755549.7 719311.6 1398761.3 425156.1 653088.5 744554.8 1543635.2 1164872.3 3691462.7 679938.7 17879.1 1373517.7 1510320.8 2852992.6 315398.5 363694.2 1268640.6 902688.5 0 1240893.6 1290197.6 1903345.6 3590012.4 2151267.7 858113 543488.2 0 2625636.6 724252 326886.9 433060.7 0 3624.1 2587869.2 0 3502213.6 0 0 1182672.7 604510.9 1043797.9 624259.4 1189469.2 798094.3 1373180 0 0 969779.4 2526869.5 1039127.7 3159022.9 798751.3 967874.2 1130474.7 4717689.7 4108272.2 0 0 6369202.3 0 1303680 864426.9 0 886525.9 867907.4 1111409.6 1682532.1 879855.1 3236230.2 1744531.7 423094.3 0 2194536.3 3309202.4 0 1716788.4 1495050.2 2625786.8 635074.6 3316490.4 2513824.9 730998.7 658229.7 3082943.1 542333.8 733803.9 852722.6 1491006.6 785030.6 0 1430515.9 1298704.8 1179312.8 0 696401.6 0 781707.6 1157450.7 732761.3 3238259.2 806102.5 1303362.1 1323050.1 1184097.6 0 5353679.5 0 1194214.4 2315561.3 5150402.2 546830.5 3788307.8 0 705923.6 4143370.2 430602.9 739120.5 1833763.3 960638.6 848418.9 0 921044.3 546066 1440954.6 889737.4 1030086.2 651846.5 0 2907463 975364 1563538.9 2566871.8 0 1026168 1403321 481535.9 2639356.6 790041.5 0 677236.2 732897.4 1776025.2 0 1241260.5 145595.3 1549434 1057174.2 571699.7 3080351.1 663516 1322663.1 683583 359260.3 4768370.7 0 251.1024_41.3 C00544;C01161;C01588;C01839;C02185;C03198;C03235;C03682;C03710;C05343;C05548;C05577;C05596;C06207;C06446;C06672;C07087;C08062;C10286;C10331;C10371;C10654;C11527;C11842;C12988;C13624;C14109;C15210;C16215;C16591;C17424;C17867;C19461 Homogentisate;Homogentisic acid;25-Dihydroxyphenylacetic acid;25-Dihydroxyphenylacetate;34-Dihydroxyphenylacetate;34-Dihydroxyphenylacetic acid;Homoprotocatechuate;Ibuprofen;Orsellinate;o-Orsellinic acid;24-Dihydroxy-6-methylbenzoic acid;24-Dihydroxy-6-methylbenzoate;46-Dihydroxy-o-toluic acid;Plastoquinol-1;(S)-4-Hydroxymandelate;(S)-2-Hydroxy-2-(4-hydroxyphenyl)acetate;L-4-Hydroxymandelate;L-p-Hydroxymandelate;4-Hydroxypheoxyacetate;6-Acetamido-3-oxohexanoate;N-Benzyloxycarbonylglycine;N-CBZ-glycine;(R)-4-Hydroxymandelate;6-Acetamido-2-oxohexanoate;2-Oxo-6-acetamidocaproate;34-Dihydroxymandelaldehyde;34-Dihydroxyphenylglycolaldehyde;p-Hydroxyphenylacetylglycine;4-Hydroxyphenylacetylglycine;26-Dihydroxyphenylacetate;2-N6-N-Bis(23-dihydroxybenzoyl)-L-lysine;Vanillate;Vanillic acid;4-Hydroxy-3-methoxybenzoate;4-Hydroxy-3-methoxybenzoic acid;2-Hydroxy-6-oxoocta-247-trienoate;2-Hydroxy-6-oxo-(2-aminophenyl)-hexa-24-dienoate;Doronine;48-Secosenecionan-81116-trione 1520-dihydro-12-(acetyloxy)-20-chloro-15-hydroxy-4-methyl-;26-Dimethoxybenzoquinone;26-Dimetoxy-p-benzoquinone;Mansonone C;38-Dimethyl-5-isopropyl-12-naphthalenedione;Casimiroin;4-Hydroxymandelate;4-Hydroxymandelic acid;N-(3-(S)-Hydroxybutyryl)homoserine lactone;N2-Acetyl-L-aminoadipate semialdehyde;Bisphenol A;22-Bis(4-Hydroxyphenyl)propane;4-Hydroxymethylsalicylate;2-Hydroxy-4-hydroxymethylbenzoic acid;11-Bis(4-hydroxyphenyl)propane;12-Dihydrophthalic acid;Cyclohexa-35-diene-12-dicarboxylate;3-Carbamoyl-2-phenylpropionic acid;Lindenenone;Cyclomorusin;Musk ambrette M+2ACN+H;M+2ACN+H;M+2Na-H;M+2ACN+H;M+2Na-H;M+2ACN+H;M+2ACN+H;M+ACN+Na;M+ACN+H;M+2ACN+H;M+ACN+Na;M+2ACN+H;M+ACN+H;M+2ACN+H;M+2ACN+2H;M+2ACN+H;M+2ACN+H;M+NH4;M+ACN+2H;M+2ACN+H;M+Na;M+NH4;M+2ACN+H;M+ACN+Na;M+ACN+Na;M+Na;M+2ACN+H;M+Na;M+2ACN+H;M+ACN+H;M+Na;M+2ACN+2H;M+H-H2O Multiple InChIKey=IGMNYECMUMZDDF-UHFFFAOYSA-N;InChIKey=CFFZDZCDUFSOFZ-UHFFFAOYSA-N;InChIKey=HEFNNWSXXWATRW-UHFFFAOYSA-N;InChIKey=MTZQAGJQAFMTAQ-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;InChIKey=NGCXIFFZXAZRAF-UHFFFAOYSA-N;InChIKey=YUGMCLJIWGEKCK-UHFFFAOYSA-N;InChIKey=CPPDWYIPKSSNNM-UHFFFAOYSA-N;NA;NA;InChIKey=WKOLLVMJNQIZCI-UHFFFAOYSA-N;NA;NA;NA;InChIKey=OLBNOBQOQZRLMP-UHFFFAOYSA-N;NA;InChIKey=DPXXJCMMMXZVSW-UHFFFAOYSA-N;InChIKey=YHXHKYRQLYQUIH-UHFFFAOYSA-N;NA;NA;InChIKey=IISBACLAFKSPIT-UHFFFAOYSA-N;NA;NA;NA;InChIKey=AYRIVCKWIAUVOO-UHFFFAOYNA-N;NA;InChIKey=GDQXJMLXEYSICD-UHFFFAOYNA-N;NA 251.1024 41.3 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 251.128_25.5 14817351.3 15294557.3 2837133.7 1617288.6 7758776.4 23949083.2 26567114.9 10653448 25246875.7 31853250.6 20671835.2 30402515.5 26707713.9 11564595.2 13659011.6 16278973.5 12177131.1 11313227.1 26503218 35771563.5 35639064.9 24851475.5 22798213.4 12314503.9 21895566.8 2993479.4 0 24945205.8 30461180.4 19619529.3 15927885.3 12475879.9 33224787.5 30904046.2 12156028.2 27175003 10938068.1 20719151 11463407.9 29787937.6 16669979.6 31278278 15669393.6 26314380.5 24664546.9 23395583.6 18336559.8 9477685.8 6774307.2 0 17378995.4 14630489.9 5526784.9 6819437.5 15891218.7 20087664.7 20443229.5 23248669.8 28923127.2 18425679.6 19541848.8 21499003 22954857.3 16452089.8 21732822.9 25727180 29232773.2 18486447.4 40812212.1 49881864 15167442.3 19291130.3 14618010 18419426.7 3411143.9 2869319.7 13778369.2 20179469.3 10725386 21026097.6 34888705.8 20444380.3 28614736.2 9025538.9 20020435.7 24316773.5 19023800.2 26525294 17678902.5 31183507.4 23280667.4 33830669.5 23017982.4 13496408.1 9345304.6 9232117 23046798.7 0 0 13415287.4 9351439.7 2545954.7 2891392.3 23448350.9 15985344.8 11855139.1 34105886.1 11669072.4 22625163.3 13329724.7 18966026.3 21856222.1 24063188.5 13625880.6 27853335.6 27937243.1 25766247.5 20212078.5 11029466.3 29453883 11071562.5 28367287.7 19706519.6 1550332.9 22350183.4 20883194.3 8117968.4 15129452.8 15150218.3 9623623.6 14911871.5 44250098.8 38459819.6 20015673.7 18729248.5 30293916.4 24660901.1 1899114.7 28409255.3 19121021.3 18213126.5 31626887 10076610 21574257.6 21424061.1 28686517 2696727.8 5988905.7 25151323.6 15944836.8 7615923.9 0 25120678.6 13581173.5 26538753.4 12539919.3 7730251.5 19142295.3 17212502.4 18488353.1 10676381.2 17712597.7 17625032.7 28361734.7 17806872.6 27161425.8 42494358.9 37630121.1 16027699.8 8655493.8 26030212.1 18821762.9 8001297.8 5682983.1 0 11167766.9 26858216.1 18008314.5 26693418 36607647.8 18408309.1 21795473.9 34642616.9 12386773.1 28583988.5 23611178.9 17035924 18132679.3 19229366.8 19993562.2 14106609.3 19039612.3 28096066.3 29524152.1 21041277.9 27619496.9 2799609 0 13550935.1 12770793.8 5221841.6 1881839.3 21342486 23012641.3 29367528.6 23115884.2 28527023.8 22998710.4 23719920.3 36479229.2 18847071.8 20435107.2 36967994 20175638.2 37852319 28166942.4 34263438.7 14259670.6 27835247.9 30584784.4 19668637.6 29722850.2 1889100.3 1842686.4 22815978.9 16004314.2 13386013.5 34179102.2 9377533.8 28041439.7 14815079.9 25742863.3 23375278 8722711.8 4346908.3 23441270.3 24949756.7 14738419.4 29720612.1 19870627.2 15944186.9 19644615.7 12948152.5 1914732.9 1845307.9 11401861.4 18368237.8 251.128_25.5 C14468;C14469 Diisopropyl phthalate;Di-n-propylphthalate;Dipropyl phthalate M+H;M+H Multiple NA;NA 251.128 25.5 3;3 251.1327_26.4 15355775.8 5284341.5 6499737.7 12957156.7 14692596.7 7389393.2 8013885.5 8139834.2 7249755.4 8849655.2 7449277.4 8792953.4 8163639.4 8075268.3 8207615.7 8304305.8 7807864.5 8419550.5 7047263.2 8642911.8 7932311.9 8186995.7 7555540.4 8122505.8 8251979.4 21328795.5 51289995.5 6747654.2 7831768.4 7479499.3 8386689.8 7524602.7 7558004.3 8143954.3 8160811.4 6958461.4 7377287.5 7739122.9 7188222 9827069.2 10909823.2 8224081.6 8679684.6 17276059.1 17535162.6 14667549.2 17903084.8 19365999.7 0 0 11264078.7 2971824 0 0 9589506 8308145 8866514.1 10058808 9257670 11042042.7 7627235.5 6909576.8 8414821.6 8631458.3 9020745.4 13452417.6 8185792.2 11511635.2 6882236.7 8393895.2 8444723.1 9641271 8232822.9 9544081 21471900.3 44477746.5 8502527.1 8568991.6 9282669.8 8098425.4 7412062.2 7833902.4 9937953.1 11832633.3 9923530.9 7940569.7 9037124 9858980.5 9540120.3 8836139.9 10331657.9 8823792.7 8192100.4 8783980.6 8445966 10235201.5 6400502.1 0 2582735.7 5067460.4 3342375.8 0 32836199.6 2629269.5 10301540.9 13112476.1 12448059 12034241.6 10283778.9 9570748.6 10773651 7852747.7 8753509.6 10344118.8 8554919.2 11159850.5 9641397.4 7836902.4 10836591.5 9167289.6 8246976 9194151 10592418 14818458.1 10447647.9 10543109.3 14541687.9 9048256.6 4971169 10794115.7 8071404.7 7781362.4 12113934.1 9407148.3 11629249.5 110253.9 5333589.1 31752209.2 4270491.4 33198875.9 14572358.8 5894164.9 12703148.4 11664476.5 6625350.7 3708655.1 8306656.8 0 3118933.8 6724046.9 3137315.6 12560662.7 41327.6 2041528.2 7716095.8 0 13210496.9 11884222.3 12133351.5 12601989.9 11907601.1 10008091.6 9352457.4 13648715.8 11041064.7 15836790.6 9579529 16864685.2 1775269.4 13129651.2 13616325.2 11929043.3 9518718.1 11448783.3 24929531.6 8859883.7 8398255 1960160 5534709.1 10565655.3 10227529.1 11249246.8 6197747.4 10611102.6 10781583.1 9156161.4 12495620 11524072.5 7924475.7 8897541 8715243.6 8049354.1 9393518.7 6044715.8 4290012.1 5823375.1 33969442.7 3592145.5 8028589.1 10633703.2 0 0 8082552.9 8884393.8 9894326.5 11642097.5 10805315.9 9562171.8 9710652.8 7549727.9 10121748.2 13363826.6 7994683.7 9456158.7 10105640.8 8058792.9 10257168 9869154.6 11178818.8 11077662.5 10778779.2 8959408.7 0 0 10770992.1 9499936.2 8195187.4 10088652.2 10040913 9271160.3 11361327.7 9784812.5 11471195.1 9526103.7 0 10587402.1 6357026.3 10727851.6 8736020.2 10625727.6 8572504.4 13219542 10556903 0 0 5684561.5 9974891.2 251.1327_26.4 C15758;C17820;C17852 Lankacidin C;Gomisin H;Biondinin E M+ACN+2H;M+2ACN+2H;M+2ACN+2H Multiple NA;NA;NA 251.1327 26.4 4;4;4 251.1371_57.9 2777799.3 953157.7 3759446.2 2957666.2 3784574.8 3001275.7 9352761.7 1602419.6 1161257 4110347.5 7758252.4 1867348.9 2884187.2 2905262.8 1584360.3 9076395.9 1606226.7 8086628.9 2591433.3 2571004.7 2422352.8 3203505.4 2308416.5 5284351.7 7160585.3 1476579.1 8880682.5 5598116.7 2687555.7 4734340.8 5501822.8 9577189.3 5051101.4 0 2294004 4297243.3 6346709.5 2055647.4 4982265.9 2208661.7 8218632.9 5826454.8 2069329.3 941579 4379350.3 1674906.2 7088801 2759893.6 2560205.4 6939941.1 2214012.9 4003595.4 3530038.5 2812682.8 3141929.7 7513466.6 5695142.4 3557673.6 2111641.7 7178153.5 12587241.5 3032772.5 2484560 4895573.5 3656810.8 2728329.2 1556081.4 2104234.4 1848320.9 4157996.9 8489841.6 1990222.2 773363.9 2040175.4 5371414.6 1823402 4469957.1 2248974.5 2757352.6 2217502 4233887.2 1727196.2 4723944 1043264.7 4235525.5 3525862.6 9871861.5 3437783.7 2585070.9 2109294.9 6313364.3 0 5405848.2 1535484 2144582.8 2342101 1891258.1 7706206.1 4532090.6 3957421.2 5630184.6 4061785.6 11053412.9 1152254 1664913.8 3745326.2 6190313.5 2344577.6 4115783.9 2859114.1 2966210.8 3804103 4948938.6 1541481.5 8623992.1 1669695.5 4440139.1 2827467.4 4656359.7 12264473.2 5488609.9 6207998.4 913761.9 6257555.6 3944070 3153094.8 6918671.2 3970661.5 2963142.7 1377510.9 2434194.5 4181158.8 1059885.3 2784449 1399845.5 2460469.7 1802880.4 5443311.1 5713986.3 1484969.1 2067376.5 3026962.6 1844887.2 5775190.7 6044680.1 2942726.7 2045099.9 3547867.9 4459745.6 5131849.1 4131691 5001061.1 1506735.1 3484457.7 1955088.6 7621913.3 5176106.3 3442305.9 1184075.7 1660457.1 2450675.8 2952590.2 2508170.9 0 6871086.3 5628549.9 949468.6 2670045.2 5034373.8 7085801.4 4348999 2319562.9 4239600.3 4626994.3 1285713.2 2002014.5 1103579.5 4933067.9 9521602 10693902.4 2479796.1 2978484.3 5696226.1 781091.5 2810593.3 4608289.5 1665236.1 2568004.6 3217053.4 1525723.9 2362756.5 6178499.5 5763557.3 1717037.9 6055651.3 2911207 1602955.3 10216667.5 6745500 2565614.1 7402092.5 4644114.8 2053277.9 7223824.5 2675378.9 2783665.3 8490755.9 3248076.4 10454256.8 1639283.8 1641531.5 5163574.3 6334943 3888534.6 2802810.1 2769665.4 2032053.9 4588816 3142806 1693395.1 2205201.4 7516344.4 2730678.8 1653782.6 4288870.6 1707516.6 913830.8 1773661.5 1834219.9 1355090 3296140.9 2006957.1 2329031.3 5433384.3 0 9079835.7 1767410.7 6289204.5 891992.4 5937276.6 8351216 5697119.9 2500886.7 5022451.7 6351498.9 3103507.9 0 251.1371_57.9 C03002;C17725 N-Caffeoylputrescine;Heptabarbital M+H;M+H Multiple InChIKey=KTZNZCYTXQYEHT-XQRVVYSFSA-N;InChIKey=PAZQYDJGLKSCSI-UHFFFAOYSA-N 251.1371 57.9 3;3 251.1465_27.6 0 0 0 0 2902310.9 0 0 3469471.2 0 0 0 0 3106160.5 11916790.3 0 6319747.8 2579393.7 6961419.5 10688402.1 2469680.3 0 0 0 0 3366490.5 0 0 0 0 3501081.8 4458216.4 10206607.1 8145068.4 0 1439347.2 0 3978032.8 0 0 9589714.4 9657548.8 3779084.6 2954219.9 8074978.3 0 0 3426743.3 0 0 0 0 0 0 0 2728803 5190223.1 0 0 0 0 5164782.2 0 0 0 0 3783875.1 0 0 6110027.4 0 0 0 354312.8 0 0 0 0 5759640.7 6068201.5 2610157 0 7579321.4 0 0 3410104.4 1975611.9 6816100.1 0 0 11722097.7 0 5259057.8 0 0 0 3037583.7 0 0 0 0 0 0 0 4161501.3 3116125.9 4840122 0 0 4839252.5 0 0 10685279.5 0 7199695.9 0 0 3809155.6 0 0 2388614.7 3263872 3445955.9 0 0 0 4981162.1 4827112.8 0 0 0 0 0 5073890.1 4549936 928765.6 0 0 0 13237600.2 10081577.6 0 2912748.7 3156296 0 0 7561730.8 0 0 0 0 0 0 8730970.4 0 0 10141672.6 3069484.7 11517056.6 0 0 3328347.6 2778835.4 0 2735591.9 0 0 1458052.2 0 0 6971435.2 0 0 0 0 0 6994089.6 0 0 6468096.4 0 9327619.6 0 1554154.5 0 0 5390013.1 0 2405151.3 0 0 4220299.9 7507206 3601520.4 0 6966409.3 0 0 0 0 0 0 0 0 0 0 0 10590846.3 0 688672.9 0 5149108.6 0 8119904.8 4780033.6 1915581.2 0 2373505.6 0 1681000.1 7871458.1 4068227.4 6599370.3 0 0 4421181 0 0 7194419.7 0 7874268.6 0 11128114 0 4143794 0 8758308.8 1737004.7 0 0 0 2462817.2 2663998.4 0 0 0 0 0 251.1465_27.6 C00825;C05298;C05300;C07621;C12261;C14383;C14496;C18506 Kanamycin B;Bekanamycin;Nebramycin factor 5;2-Hydroxyestrone;16alpha-Hydroxyestrone;Methallenestril;234-Trioxycyclopentanone;16-Ketoestradiol;16-Oxo-17beta-estradiol;Estrololactone;3-Hydroxy-D-homo-17a-oxaestra-135(10)-trien-17-one;Furamethrin M+H+NH4;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple NA;InChIKey=SWINWPBPEKHUOD-JPVZDGGYSA-N;InChIKey=WPOCIZJTELRQMF-LFRCEIEQSA-N;NA;NA;InChIKey=KJDGFQJCHFJTRH-YONAWACDSA-N;NA;NA 251.1465 27.6 4;4;4;4;4;4;4;4 251.1642_21.7 5711194 1327432.8 273963.7 383108 936740 357798.9 1418105 2534691.9 1042184.7 267478.6 8685977.1 261561.9 1092282.6 288742.9 196311.6 2559016.9 272462.3 2776038.9 3997463.2 2639206.1 264278.5 278170 1651833.2 1894497.7 1739550.3 610008.8 307894.8 5667919.9 1023659.8 8483867.3 1860220.3 4961948.6 4006554 2221240.9 199998.7 3367317 2936412.3 324959.6 305288.3 713784.8 3489143.4 1233900.4 907459.4 3680617.6 2014045.5 425419.4 1261499.9 258266.3 304485.3 299146.5 310316.8 523762.2 444955.1 597322 1829352.8 3817604.1 635890.1 622040.6 598636.4 468270.6 5251375.3 1807741.4 404568.2 3315007.7 449790.3 824622 2046260.9 523274 607611.6 508019.9 1258236.6 389282 1045609.2 1048191.2 491506.3 697191 469291.5 1299501.4 462229.7 1420346.8 496120.8 5006338.6 657996.2 558012.5 1420474.6 3654066.4 2974023.6 5111053.1 546275.4 7540991.4 6250700.1 2177287.2 477641 755416.2 691200.1 1824392 3280620.4 548113.8 504398 505180.2 2464551.1 339502.1 194666.1 4263255.4 1518349.8 353501.6 496718.3 234980.2 1288664.3 694716.6 181787.8 5241980.3 1214463.9 3371427.4 4968925.5 183425 4451494 871783.2 2408105.6 121729.8 2109644.7 7239640.4 272323.1 164605 132192.2 4595591.4 249989.1 61106.7 983607.9 1397345.5 146812 639121.2 3547202.1 1421686 138370.7 1614088.5 1929787.9 171383.9 6606949.7 4618434.8 170283.2 380552.5 3732872 178825.3 292488.2 4244303.7 103675.9 607074.6 117764.1 0 46454.6 16448.5 4557004.6 2717728.6 72331.1 3445994.8 2134501.9 4285250.3 445744.5 193221.1 86115.1 240642.7 1231323.7 2647534.1 3823682.7 0 3089232.3 3143949.1 5365903.5 4296222.4 0 117531.4 0 0 14887 6530521 2158515 66084.3 2944334.3 61334.8 6285526.5 0 707987.8 425224.3 2959689.9 1480057.2 134385.9 3448389.1 176800.6 290095.4 3793967.6 4865067.2 1991291.6 1043846 4911749.2 0 0 119398.4 990520.3 988378.1 426896.2 445385.6 455343.1 538265.5 3175707.1 516241.1 6431071.5 431035.8 479003.4 2484728.8 1135614.5 474556.7 4258951.1 3151483.6 1762337.6 451286.5 493473.1 1707076.6 2483496.1 862103 764541.7 673410.6 475647.8 443292.6 4758701.4 642415.1 3879653.5 2989837.8 462651.4 4894524.9 1051083.9 10334612.2 415528.7 1268883.5 508719.2 339537.7 2241892.8 577828.5 4632081 401997 526814 613088.7 786536.2 374615.5 487051.6 3515860.7 394988.6 251.1642_21.7 C07020;C09295;C09689;C09711;C09748;C13453;C13456;C14716;C20403;C20405 Gemfibrozil;Arbusculin A;Ipomeamarone;()-Ngaione;Piperdial;Warburganal;Xanthoxin;2-cis4-trans-Xanthoxin;Abscisic alcohol;2-Ethylhexyl-4-hydroxybenzoate;1-Deoxy-11beta-hydroxypentalenate;Pentalenate M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=HEMJJKBWTPKOJG-UHFFFAOYSA-N;NA;NA;InChIKey=XXMVNOYKYOCDTD-UHFFFAOYNA-N;NA;NA;NA;InChIKey=UUGLJVMIFJNVFH-UHFFFAOYSA-N;NA;NA 251.1642 21.7 3;3;3;3;3;3;3;3;3;3 251.1853_169.4 5040324.5 6416693.1 7754560.4 9323974.8 1626460.9 6446328.3 4458087.1 7395145.7 2366117 2788745 5675698.7 4084557 4669454 2474034.6 0 3914942.1 6055796.5 6242287.2 3405402.3 1462310.5 6806584 6103141.5 0 2077768.6 4889771.7 6103233.2 5919798.8 2121401 4749132.3 4755526.3 6809512.2 0 6182756.5 1771351 7521583.6 6842688.3 4233678.9 1603653.7 5591593.8 3421223.5 4677695.9 6078659.8 5919632.5 3393806.7 3275356.8 2149036.4 1989838.3 8126920.3 10159681.9 11947765.3 3293337.4 3937289.6 3708792.6 6406070.1 4633996.2 7037137.2 6994701 5660683.1 8488066.9 2379042.3 311969 8535822.1 2044088.2 1782532.3 5375854.8 5311526.9 2732796.2 8659438.4 2001269 1704960.9 5981448.3 2857266.5 11685593.4 2756203.4 8149691.4 3641107.4 2142168.5 1934235.9 3977682.4 1046874.8 4130156.5 4548251.2 0 4442333.3 7692992.7 4917428 3002621.1 8789734.9 478024.8 7692988.1 2831417.1 4739861.6 6818116.6 2776384 4073306.3 9183982.7 4019311.6 3464518.3 8791143.9 7470737.8 13083798 4275874.3 5882854.5 424943.4 3383114.5 9954709.4 4528369.9 2767890.6 4910483.6 2744184.8 5306633.7 7271889.7 2491129.9 3133048 1668855.8 2950754.7 6275541.8 2517384.5 8013357.7 4095213.1 4513481.3 7649637.2 8312957.4 4825405.3 2103380.4 2264814.6 2245749.2 1919986.5 5224366.2 3855151.6 5323944.8 5803277.9 3729107.2 5525234.5 6203673.1 6995646.4 2677460.8 2737525.4 7798015.1 8022511.9 3606924 457641.2 2264278.4 2839872.7 7606763.7 1804127.9 0 0 6680651.2 329285.5 5477749.6 7986582.2 2255941.4 4564817 3525474.4 5609600.9 2414460.4 3294199.5 4086973.9 113702.3 7129753.8 5562945.3 2444280.8 7021698.2 2217170.4 8152552.4 346209.5 138323.2 391186.4 6855682.4 7980360.6 5997297.2 3261746 0 7154067.2 8818725 9163292.1 4697052 6458485.3 2815390 6282074.8 6729837.2 6478855.8 2349032.4 3659305.7 2501546.4 6583788.4 3100082.7 3857863.8 5037336.9 3963126.5 5902975.3 9146676.7 190295.8 5094313 7669109.7 8841960.2 2634916.4 4836011.1 5723526 7951325.6 1078481.7 7007461.5 4761929.4 4384251.5 4826718.5 4751574.5 1912237.1 6915031.6 3610173.2 4330561.9 2399708.6 4066098.7 4574462.2 4605413.7 3129163 5679684 4573135.5 2646023.9 5407201.3 1493307.8 3209132.6 4797664.7 819754.2 8705670 1004962.4 6411367.1 3974734.3 6002442.9 8536680 5798127.6 9351586.5 2712282 8614110.5 2555540.5 7418875.4 2424134.7 660285.1 6892951.2 8255265.4 3593904.9 3651900.8 9649663.9 13765019.7 2922475.3 4266407.6 2888590.3 251.1853_169.4 C18784;C18828 Dimethirimol;Ethirimol M+ACN+H;M+ACN+H Multiple NA;NA 251.1853 169.4 4;4 251.1853_286.3 3199557.7 1988841.5 1685491.2 699102.2 3684469.6 2088766.9 4918767.1 5777845.1 4880440.4 3293381.8 5260287.1 4901219.4 5278041.6 2864034.6 4785613 2765643.1 2048044.3 4503213.3 5164296.4 2256115.6 4518283.2 7370451.7 3456264.6 4325832.2 1659943.1 3150400 2348212.6 2780669.3 1951876.3 2656844.2 7206896 4190920 5321704.5 5022591.7 5854997.8 4497578.7 8819422.1 1757170.9 5258173.7 3946770.2 1827803.1 5140016.5 2282602.9 3615019 5912649.3 4325903.6 2128461.8 1756532 3080693.3 6297661.2 547421.3 3085679 2718320.8 882931.7 4641606.1 666018.2 6781232.8 1235259.4 4878172.7 1402056.1 3856062.2 3941730.3 4541577.7 3993249.5 889792.3 2675383 8251001.1 2117095.8 5657176 5029213.1 3295642.2 7233484.4 4040592.4 1302494 4487229.9 1597812.1 3781367.7 3710045.4 2702067.6 1739423 3992984 3188819.9 2483726.1 3610290.6 3353522.6 5471162.7 3379276.7 4169024.5 5227731.7 5065284.7 2541804.7 3449142 4329201.8 4419081.7 2794208.3 2108368.9 4633191.8 4309375.6 5021025.7 8782335.2 4879700.8 3021903.1 6897152.3 5173278.9 6931165.7 7044164.2 2758700.9 4044601.5 2234227 410365.2 3865283.9 5469429.6 5434500.9 3493177.3 4075202.8 3689987.5 5157221.6 1992331.1 2127362.2 4003716.4 3354505.7 4411108.3 1450372.7 4468380 3129267.2 4245735.9 2294589.2 2366664.4 4624871.5 7494875.6 2429511 1090843.5 7258526.1 2761974.6 3328187.3 6564073.7 2453421.1 3247590.5 1964520.4 4025406.8 1109657.5 1191237.4 4061286.8 7067476.2 3493276.3 3788822.6 3727449.7 2296693.7 3086042.8 3653625.4 5650054.1 3899611 1908258.6 3878830.1 7146445 1788080.6 3142947.5 609580.7 4743499.1 3807885 2877297.2 3878717.2 3818129.6 4197858.4 1307402.6 3102328.2 5258561.9 2643576.9 971189.1 4584860.6 5866379.6 2108595.8 5863498.4 1509377.6 3820441.9 2834819.1 2833693.2 2204500 7027715.6 6909549.3 3187449.1 4171081.5 3823757.3 2526246 6059668.2 1773540 2527724.7 6751974.3 5567682.4 6351045 4961379.2 2743658.9 2906344.4 3348842.3 2206677.6 8197673.1 3533690.9 3388865.6 6534713.5 4584390.4 6300957.3 1506895.8 768493 2708354.8 5702267 4930890.2 7622217 2767576.1 3080555.2 4210779.1 3313326.6 3782412.9 2307100.1 4399452.7 2461753.9 5860277.8 5565311.6 1203121.2 3559055.1 105722.3 6190929.2 6614783.8 4191979.4 4148457.4 3381204.9 4555168.8 4265626.3 5152422.9 3981913.7 1875103.3 4293992.2 1883472.3 4197950.6 1483573.4 3433610 5247836.6 2980203.9 7889278.6 6065158 2890788.2 3945323.7 3390987.9 4105627.3 5543954.7 3152484.4 1272613.6 2577741.7 251.1853_286.3 C18784;C18828 Dimethirimol;Ethirimol M+ACN+H;M+ACN+H Multiple NA;NA 251.1853 286.3 4;4 251.2007_25.6 9969645.3 6802350.5 11799852.2 14823156.7 12046706.7 33728667.8 35207783 23149518.4 44293628.6 49880840 14205099.4 23848208.7 12638016.6 11872212.1 25994429.8 28563327 16519506.7 16552659.7 27965438.1 26046779.1 45171557.1 40056142 32074632.7 20991765 27241598.2 12686173.2 14664868.8 21827599 40922737.6 13887765.2 17929287.8 23994743.1 24170883.1 34606793.8 14379601.3 16769579.4 26060833 32090102.8 17331090.1 18468089.7 25026342.9 29089378.1 41706049.4 18907109.7 36875061.7 34463514.6 36497075.4 16233711.1 12109540.6 10707150.8 7919649 9188275.2 13587885.2 13204515.8 19713227.1 22260266.8 31942595 30685035.5 16078203.6 19266859 13526186.3 26871882.1 23323708.2 18685975.1 14253718.4 41922841.7 37900244.3 27772833.7 27680522.8 17309750.5 22413030.2 18779077.4 18281222.8 20117125.3 15967132.4 16476175.9 8879251.9 22011096.2 48159940.6 48608303.1 21340172 35533542.7 14912737.6 23901940.9 29114924.1 34298969.5 31257588.7 13259445.3 17617836.7 13532562.6 16714674.9 25691517.8 19968331.7 12372995.7 29469610.5 49611623.5 49019049.9 14771228.7 12574874 9682680.3 9358096.5 11237238.1 11572316.1 26316284.2 49743995.3 34309504.2 18096883.1 22262620.1 34151874.5 39477632.9 16179532.1 23745517.9 22127795.5 19550194.6 29697023.9 15468765.3 35782354 13709837.9 25284651 47703758.5 13951393.3 18956868 32292950.2 12343151.8 32010116.6 23057658.4 17204213.4 25476103.9 21783144.4 28880604.3 14852075.5 55161058.3 23176909.1 30058204.2 16430722.2 31079008.4 15742576.3 3511226.6 42533815.6 28805519.9 26371447.9 23360244.6 13230131.8 13544285.9 32406452.5 21736882.8 11998598.5 13138962.9 11783996.5 9880608.8 13597965.9 9611859.9 42860068.3 6854826.2 22835173.1 12763649.3 25919113.6 21184579.7 19150018.3 17983162.8 30197544 24140237.3 16229235.1 40513396.3 13961140.5 36446801.9 37665225.7 21504122 31514311 20314373 30066366.8 22193064.1 28092200.4 19875903.5 13769308.3 19694403.7 26598474.6 12537195 24946890.6 24325025.5 38861037.1 22941300.9 16445425.5 36937988.1 18405581.4 15661000.6 28557908.2 22808600.4 10227600.6 23205247 19257583.9 9720415.7 62303558.7 20418574.2 42283138.3 21626306.1 19359852.8 12097372.6 12101538.9 9276292.5 11197773.5 10224676.1 35331180.8 31854632.3 24837932.5 33511410.9 25733908.5 16817962 30952812.1 21069008.2 14979708.8 20120407.6 30934478.4 22567094 33095433 21712688.3 60626295.3 31262858.3 19925212.5 31405405.5 51606890.4 27202036.6 9225666 9915767.1 31324337.5 24211774.1 16821218.7 26547098.8 18388113.1 26852138 37820297 28868609.3 16579648.2 16838428 3016866 25268422.2 19769338.9 24730860.9 20266170.5 23293651.1 15080014.6 35952043.8 32116626.3 12679949.1 9626013.9 10305246.5 16234741.8 251.2007_25.6 C16503 Methyl farnesoate;Methyl (2E6E)-farnesoate M+H Unique NA 251.2007 25.6 2 251.5596_99.9 1059886 0 2144342 1584053 790733.8 0 0 0 0 0 0 0 0 169133.2 0 0 330413.9 0 0 0 624551.7 761444.4 0 0 0 0 0 1658384 4061017.1 0 0 0 0 0 0 0 1902824.8 3902625.8 0 0 757616.1 1067244.1 0 618544 1102890.4 1844022.4 628445.5 999999.1 0 0 1238727.8 2064559.6 0 0 1189247.6 522332 1090372.2 0 690612.9 599410 2770755.9 0 562017.8 986304.4 760160.3 963074.8 2810898.2 0 897786.8 879634.9 0 1591502 712885.9 834595.3 0 0 917480.4 834091 740316.8 1212115.1 616049.1 1398909.1 1204699.1 1109264.5 2577395.5 680145.9 3302259.7 763844.6 1156040.1 0 1164379.4 940821 0 0 726784.6 712986.4 771449.5 5942432.4 0 2338895.3 1718624.2 4713883.2 0 1940710.4 1455909.8 0 1187628.7 564598.8 0 618798.8 727719.5 680693.2 723757.3 371460.9 2057997.3 790121.2 0 782034.3 0 0 2937599.5 0 2533617.5 437919.4 1470233.9 1932665.4 722568.1 521732.1 1587517.4 871380.5 71886.4 0 1136271.7 521378.8 0 0 1113094.7 0 580845 1960327.4 985150.3 0 931755.9 3775703.7 1385324.5 700113 1465554.2 0 3421933.1 1544135.3 0 0 2389160 0 621665.2 0 1375570.6 656644.9 0 1135162.6 0 2842870.4 0 0 0 1072404 0 624729.6 1230981.5 0 730561.9 1522136.2 0 0 0 916898.2 745090.1 652294 4158293 781924.7 497308.1 0 0 1538262.2 2310945 744281.9 803054 564681.2 1010203.1 2402050.4 1404318.6 632227.8 1030923.5 0 553765.6 462298.8 1365635.7 0 4730284.1 1587175.7 967981.1 0 858927.3 6954062 1077635.8 1043789.1 562146 875953.8 969305.8 685600 1095402.7 816473.4 1014355.4 1194273.4 930207.7 1107306 931233.8 1199765 809568.4 809048.4 950945 881850.3 1391152.6 0 1247776.2 1182132.7 2971139.6 1107608.4 812524 915642 761894.5 1108596.2 1227756.8 777136.3 0 2030194.9 1041315.1 1144741.6 3260561 1128351.6 1623752.7 0 853532.6 0 0 1668367.7 1055414.3 251.5596_99.9 C01865;C03486 Zopolrestat;CDP-N-methylethanolamine M+2ACN+2H;M+ACN+2H Multiple NA;NA 251.5596 99.9 4;4 251.9791_61.9 7017504.9 3673566.1 3484129.1 2910285.1 7273949.6 4744396.7 2443813.6 8043066.4 1674062.6 7240436.6 3679544.3 6804327.3 1753379.3 8555823.5 2932280.8 5916737.5 10033599.1 7317494.1 4582881.1 3619329.5 3343989.9 2871189.6 6327831.3 5058768.1 7543521.4 8837809.8 3922092.3 2150504.8 7058392.3 1678261.1 6660621.8 7152238.3 4041772.7 5048460.2 5810984.1 4424465.9 5543037.1 1002246.9 1833973 8461729.8 3904151 6168314 5741631.3 5701689.9 3581717.7 7735147.5 12557223.4 4095265.9 2892610.5 2665600.2 2411175.6 1851221.7 5521374.5 4234359.3 2441026.6 8034860.4 5861156 4508487 9652359.6 5647303.9 6219578.8 6976850.1 2618947.5 4865707.2 4074268.8 5645072.9 6020205.9 4338465.2 3780140.1 3304877.4 7793955.9 4784114.4 5259388 3731152.7 2050542.9 2241779.8 3732825.4 10444278.7 5927753.4 6371944.5 5108647.3 8654496.3 12776364.7 7879672.8 7834503.4 3845399 5520214.8 3348620.4 8290341 1458791.1 8864900.2 3825206.5 1494449.6 7359824.7 6443746.8 5387199 3960777 2296439.9 2488668.9 1897755.2 2009907.4 2102356.2 2182361.8 4914281 7548030.7 4156091.6 9346884.7 3673765.1 9404397.3 10042185.3 6794105.6 3075296.6 2710383.3 7407080.3 2255908 5842407.2 4056662.8 4884171 7342260.9 3116578.2 7142727.3 8683764.3 8239993.5 569522.5 5569946.3 3647687.4 10214253 5714007.3 4906595.2 6274495 3998982 4195242.5 8099123.7 5379681 4460855.8 3616928.2 8117699.4 0 5421809.8 8175758.9 4679199 4315771.3 6098877.1 5058715 7507799.2 3694740.6 2927706.1 2474229.7 970614.4 862701.7 3374218.3 3771212.6 7638123.7 1325760.6 9499798.5 5604724.7 7352528.9 4609326.5 4539171.4 6278551.2 3576240.3 6393915.1 3075970.8 8345977.9 3864179.3 8136100.5 2382070.3 1717021.1 6395520.3 7472555.3 10550926.7 3024493.8 3812027 7343949.1 1204026.1 2824806.9 5023284.1 7983302.8 4881376.7 5042550.7 5298842.3 4285507.7 3572904.2 8773373.4 6382658.3 10822360.3 6358811 4091087.8 3373050.1 6087047 7356941.7 1072491 4610646.8 5243088.3 3884588.3 6723333.2 3188073.6 3516623.1 4001591.9 3292501.2 2749256 2603958.5 4652467.6 7086746.1 1426200.6 4261823.1 6432982.5 9233276.6 9581161.4 4906244.8 3216682.5 4227878.5 8437962.2 7361640.9 4668015.8 8510560.1 7751826.7 7473102.9 4271723.3 2271787.7 8742509.6 9507933.9 1793613.9 1497173.2 7506198.8 7781548.8 4378028.9 5188013.6 6126459.7 7605859.3 5060931.4 10536252.5 2084778.7 4255082.2 0 1674094.2 3447659.9 5113199.6 2444546.5 5290508.6 2831675 5595644.5 5291856.2 1648395.7 4893509.3 3043494.9 6407978.7 251.9791_61.9 C10922;C18584 23-Dimercaptopropane-1-sulfonic acid;DMPS;Quinoclamin M+ACN+Na;M+2Na-H Multiple NA;NA 251.9791 61.9 4;4 252.0655_280 1035810.5 2282413.7 1946013.4 1027453.9 1090270.6 1175096.3 935432.8 1751198.7 0 0 0 0 1635961.5 0 0 0 0 1075470.3 0 0 864942.6 0 0 0 0 0 680379.6 883101.5 0 0 1642461.2 1623830.1 1012081.8 1500247.4 0 0 0 0 911400.3 0 0 1329328 0 378744.1 0 0 1815124.1 1008927.5 1425064.1 865532.6 1540769 1007323.1 0 1579607.9 2428581.8 926676.9 1233942.7 1622826.8 1890230.2 0 760818.9 1767273.8 1050822.9 0 1126684.2 1240611.5 1150129 0 0 0 1094412.1 1994991.1 1319439.6 954540.1 1194466.9 645029.5 0 0 0 723590.6 1406713.2 1329879.6 1063367.5 1663023 0 1233617.6 0 1441428.5 0 1030473.9 1104751.3 1379306.6 1109786.9 1609866 1726485.2 0 0 0 894515.4 106027.8 1715880.6 1276962.7 0 405825.6 373799.5 0 784394.6 476410.4 0 575421.5 0 1302376.8 0 0 1393986.2 1577087.7 1246065.6 1440444.1 0 623263.4 1945764.5 0 1422327.9 0 1537541.7 1209678 1591219.2 0 1202845.7 841686.8 914106.3 974984.4 989930.1 1353232.2 0 0 1555023.3 1933212.7 0 1042317.7 0 1638152.7 1983181.3 1352634.9 1210484.6 1176679.2 0 1833948.1 2043446.8 2399300.6 1032108.8 1755690.2 2111942.9 824219.7 1502880.1 1514623.3 1829930.3 1371799.3 0 1149310.5 0 855710.1 1507619.6 916564 2012523.9 0 1817012.1 839368.9 1205989.1 1050278 0 1221734.8 801846.6 719496.8 0 1059382.6 0 0 1347171.9 0 0 0 1425509.4 0 728487.1 1040156.2 0 881329.7 0 0 0 953113.8 886046.2 1707016.1 0 739754.9 0 0 1527812.2 1150409.3 1027119.4 1277193.2 0 2169428.5 1112089.2 708269.5 2124879.2 0 409856.3 1061468.9 0 1850310.2 2044391.1 1316936.2 388285.8 0 0 0 1348624.4 1462536.9 725450.3 1148279.5 1206544.4 0 1286626.3 0 1395914.1 1337747.4 658296.1 495276.4 0 695218.7 1338759.4 0 1152569.2 0 0 1365069.6 1122218.9 0 1243802.1 1483534.7 961419.3 1411749.2 0 1771377.5 1348471.6 252.0655_280 C19458 7-Methylpyrido34-cpsoralen M+H Unique NA 252.0655 280 3 252.0772_70.6 0 0 0 0 79715.6 12519275.7 6809981.8 15832106.7 2853837.7 1768850.1 0 2539427.9 1309208.7 3750692.6 7404190.4 1557184.2 1443050.8 492103.8 0 825184.8 0 0 1642992.5 0 0 0 0 19595683.9 1533575.9 0 437993.6 13468997.7 0 0 6005985.9 0 0 0 6297825.7 1699036.9 2378604.6 2348424.2 5305684.5 0 633987.7 15626609.5 1291027.5 2463839.5 0 0 430261.3 876479.2 0 0 623124.3 2382799.9 2276556 2854679.6 1305193.7 3005512.7 0 0 3979241.3 1513198.9 899009.5 3320301 6464683.1 6605221.4 2009885.1 2061916.2 0 4187618.9 1855512.9 15007661.3 0 0 0 2812498.3 3467093.9 3644747.4 0 4950064.4 7600625.9 1164088.5 0 5151714.3 1239567.6 4524976.2 3143712.6 15133277.6 4567133.6 0 32486689.3 11218000.4 2719696.1 2934599.6 12215434.9 0 0 978639.3 0 0 0 876188.5 2789305.1 3991948.4 5788839.9 3917351.1 1723536.2 19930378.2 3008091.2 4383999.7 5538051.9 3258123.1 0 736545.6 0 0 1794029 6494764 0 0 2538354.9 0 0 2314913.2 9648662.6 579171 0 16049901.3 2166594.8 0 4913240.9 2645999.8 605955 0 3699010.5 0 5437431.5 201428.9 4264813 1883345.3 1268762.2 2302831.9 4680188.2 5400436.2 1578124.4 0 4448666 0 0 0 19165517.9 0 10454642.8 2390985.2 1068804.6 1360839 17278632.9 0 2241077.1 9689734.1 0 653962.2 0 6718488.9 0 0 0 0 1415568.8 3353033.1 110578.1 0 0 0 0 0 3745734.8 2417848.5 0 4089608 0 6966471.5 17200092.2 7967761.1 155405.6 4694334.6 4366710.9 4205950 7819561.5 8830461.1 6591791.5 13044954.5 532080.3 2299636.6 0 0 909954.9 799110.2 0 0 4379410.3 4928836.7 3714079.8 3282784.6 3610775.7 4728782.6 2876786.9 0 1074051.1 402451.9 5917168.6 2389075.1 1223648.1 5695677.2 4675467.2 2754015.1 6995703.9 5034110 15188763.9 3229918.4 0 0 3397116.9 5507090.8 0 2777783.5 2985172.4 3881227.2 2282447.4 35083692.2 4457384.4 2506278.6 0 6309429.2 5506580.2 6141725.8 0 4415011.9 1622418.2 2223973.8 14662084.9 0 0 519707 1008664.6 252.0772_70.6 C19464 15-Naphthalene diisocyanate M+ACN+H Unique NA 252.0772 70.6 4 252.0818_65.4 56684658.2 40861379.8 36097201.8 34453820.8 33795941 37441502.6 38655658.2 47175062.3 47591374.5 42584902 39523095 50043190.1 45468866.9 47591527.8 43782489.1 27197331.4 34935759.6 45995835.4 47762510.9 47773350.6 32130479.9 44634349.4 24158580 36188454 39275515.6 36228909.3 35160004.1 33927384.2 35918942.2 29187367 48783724.2 32135160.1 46020847.4 23483190.2 58874392.7 42002947.7 45975804.6 41116986 51201401.8 42584327.3 43687573.9 36712815 34230094.7 29340581.8 42006116.7 49908074 36901412.7 34486763.9 31532561 34052946.4 21077943.1 31973068.2 41826634.7 40436783.8 52683161.9 41937568.6 44578056.2 48839152.2 31185474.1 47743297.1 43069073.8 36533267.9 48800907.3 46642060.3 38309985.9 50406448.4 34657293.3 35328018.9 47825004.8 56636652.7 37344442.1 38654860.5 36946436.5 42149669.3 34362694.7 37434540.5 45811522 43496109.9 45735556.6 49435320.5 38090975 50227554.1 56755646.4 33598199 40615108.5 40259218.7 46902398.1 36667345.4 52864547 23530221 34261958.5 30255410 30140044.1 20731298 29977763.6 47739528.1 35680410.3 30720172.7 31741814.2 35789816.1 33840894.2 29343839.8 25154139.1 43715549 39710289.9 42485148.9 53628423.7 47665148.1 28780883.1 51899125.7 46730627.5 43984126.8 51011694.9 34904172.7 37817597.2 37965176.3 44699649.3 36699317.1 44636271.9 38314088.5 29071439.3 44096182.7 31059897.4 26607730.1 47793763.2 38876271.6 60849907.3 35891645.6 32326157.4 43433917.7 40944013 40873447.3 48145806.5 52043340.4 39655683.7 35790029.7 42173514.2 0 39263009.2 30979450.3 44870345.1 44573553.6 24283698.6 33287325.4 54720862.8 52765228.5 41834818.5 42718947.3 50403534.7 27322166.9 36776610 12765705 33763710.1 41520520.3 40292650.7 26948258.8 26104232.3 34753543.2 30699966.5 39887043.7 36392224.9 36429301.1 26598806 35346398.9 44071177.5 52892044.2 42905523.4 41431785.7 42735568.4 28430674.2 35378049.2 43949900.9 44507044.3 37004204.6 22022725.1 40218342.1 32566555.8 58886158.5 54105177.6 46442784.8 43242805.3 45959219.4 37017518.3 38332414.8 41189873.4 46547660.5 49045228.5 44209014.3 50791729.8 37581082.9 42496940 46327569.2 48101968.8 45134679.3 48960165.8 41339980 42524364 37243372.8 36076528.7 35955732.1 29865343.4 24621869.8 53615151.8 28976006 49979336.6 54361300.5 34978460.4 43040488.8 50980131.7 48848301.4 49487659 41255934.4 39827819.1 49770926.3 48426983.4 48292008.4 52820991.8 53304957.9 34188070.6 48424307.9 46175696.6 42663669.6 33595011.6 32724774.3 45405341.5 43002792.1 37930764 41560455.7 34244083 52228227.3 47323824.5 42332073.6 34561863.1 36764734.8 0 39155673.3 39793219.5 40101182.7 44718759.6 30452780.2 44066528.6 30801608.2 39905160.8 25986454.3 20198274.3 28055162.3 37196634.2 252.0818_65.4 C02852;C07708;C12067;C12082;C13973;C16285 N-Ethylglycocyamine;Miglitol;2-Deoxy-2-dimethylamino-alpha-D-Glucose;alpha-L-Rhamnopyranosyl-(1-2)-beta-D-galactopyranosyl-(1-2)-beta-D-glucuronopyranoside;beta-Fabatriose;Methicillin sodium;Meticillin sodium;Sodium methicillin monohydrate;Thiobenzamide SS-dioxide M+2Na-H;M+2Na-H;M+2Na-H;M+2H;M+2ACN+2H;M+2ACN+H Multiple NA;InChIKey=IBAQFPQHRJAVAV-ULAWRXDQSA-N;NA;NA;NA;NA 252.0818 65.4 4;4;4;4;4;4 252.1078_82.9 0 391728.5 0 0 0 0 0 0 0 0 2005832.1 0 0 0 0 0 0 0 0 0 0 0 0 22921516.9 0 0 19678550.1 15419914.4 0 901846.5 0 0 1364180.4 120556.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18093195.8 2742739.7 0 0 2032239 0 0 0 0 0 0 3453571.6 0 0 0 0 0 0 0 0 3835348.6 3045872 0 0 0 0 0 0 0 0 6134856.2 0 0 0 0 0 0 0 0 0 0 19635665.8 2463629.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2561786.6 0 23887327.9 12350882.5 0 0 2395630.7 14835209.5 0 0 0 0 0 0 2458865.7 0 0 37410873.4 0 0 0 17319921.9 0 0 0 0 0 0 13808965.5 0 0 0 0 0 0 0 0 0 0 8694661 0 0 0 0 0 0 0 0 2203341 0 0 0 0 0 16469855.6 0 0 0 0 0 0 19092688.9 27051240.6 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 2631713.9 0 0 0 0 0 0 0 0 1052831 0 0 0 0 0 0 0 22772310.2 0 0 2310480.9 0 0 0 0 0 0 0 0 2556351.3 0 0 0 0 0 0 0 0 252.1078_82.9 C00559;C05198;C06470;C08431 Deoxyadenosine;2-Deoxyadenosine;5-Deoxyadenosine;Muramic acid;3-O-alpha-Carboxyethyl-D-glucosamine;2-Amino-3-O-(R)-1-carboxyethyl-2-deoxy-D-glucopyranose;Cordycepin;3-Deoxyadenosine M+H;M+H;M+H;M+H Multiple InChIKey=OLXZPDWKRNYJJZ-RRKCRQDMSA-N;InChIKey=XGYIMTFOTBMPFP-KQYNXXCUSA-N;InChIKey=MSFSPUZXLOGKHJ-LEISLEKSSA-N;NA 252.1078 82.9 3;3;3;3 252.1333_22.8 4394412.3 0 1379537.8 0 3467843.5 1776929.1 2190012.4 2030422.4 2771783.1 0 1884885 4065972.5 3419466.8 0 1335110.8 0 0 1343022.2 2760528.8 0 0 2110362.1 3239183.6 0 0 1338885 0 3135704.6 1310397.2 1321687 0 1321671 1333018.3 2073966.5 2044452.5 0 0 0 1316676.4 0 0 3277172.3 0 5409300.1 0 5521222.3 4469541.5 4923194.5 0 0 0 551714.8 0 0 0 3181321.3 0 0 3778990.3 2352932 2673759.5 2524351 0 1047670.2 2656001.4 0 3536465.3 2628382.2 4483351.2 0 0 558066.4 0 558905.2 0 602049.3 0 2995001.6 0 5804143.7 0 3434178.8 2696565.9 0 0 2839339.4 0 3021991.5 1896833.7 3619423.6 5001305.5 0 3158814.9 0 0 0 0 0 0 0 0 0 0 2232023.5 0 0 4346789.4 0 0 0 1285538.1 0 0 3386943.9 0 2386521.2 0 0 0 3417290 0 0 3558442.1 0 0 1708357 0 0 0 0 1612545.7 4637933.1 3986691.1 0 0 3262360.7 2976109.6 0 0 5693482.4 0 0 1965882.9 2457227.1 1775526.4 0 0 0 0 0 0 0 0 0 0 0 0 0 1685864.2 0 0 0 0 0 0 0 4179721.7 2394639.1 0 0 0 0 0 0 0 0 0 0 0 5228417.9 0 0 3193208.1 0 0 0 0 1372657.6 0 2891893.4 0 0 0 3289036.1 0 3505538.7 0 0 0 0 0 0 2092423 0 5038725.7 2678645 4143381.7 4763413.3 2483402.4 4628275.6 1934233.1 0 5121531.2 0 3940032.8 2738998.5 3981428.3 0 3325051.3 3095222.9 0 3460590.5 0 0 2980366 0 0 4056442 0 2635756.7 0 3187445.5 3063031.3 0 0 2185564.5 2077132.6 0 0 0 0 1349284.2 0 0 0 0 0 252.1333_22.8 C00314;C00547;C07566;C07826;C09872;C11329;C14636;C15986;C17999;C19785;C20614 Pyridoxine;Pyridoxol;L-Noradrenaline;Noradrenaline;Norepinephrine;Arterenol;4-(1R)-2-Amino-1-hydroxyethyl-12-benzenediol;Pimozide;Aprobarbital;Luciduline;()-Luciduline;N-Acetyl-ala-ala-ala-methylester;NAc-AAA-ME;9alpha-Fluoro-11beta17alpha21-trihydroxypregna-14-diene-320-dione 21-acetate;Isoflupredone acetate;U-6013;26-Dihydroxypseudooxynicotine;1-(26-Dihydroxypyridin-3-yl)-4-(methylamino)butan-1-one;6-O-Glc-paromamine;Streptothricin F;Racemomycin A;Kanamycin X M+2ACN+H;M+2ACN+H;M+ACN+2H;M+ACN+H;M+2Na-H;M+H-2H2O;M+2ACN+2H;M+ACN+H;M+H+NH4;M+2H;M+H+NH4 Multiple InChIKey=LXNHXLLTXMVWPM-UHFFFAOYSA-N;InChIKey=SFLSHLFXELFNJZ-QMMMGPOBSA-N;InChIKey=YVUQSNJEYSNKRX-UHFFFAOYSA-N;InChIKey=UORJNBVJVRLXMQ-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA 252.1333 22.8 4;4;4;4;4;4;4;4;4;4;4 252.144_20.3 2152821.8 1736124.4 1428460.5 1472123.3 2946247.3 1429484.6 1352812.2 1324234.5 1460673.3 1468160.8 1973933.7 1364648.4 1456929.8 25261104.9 1419931.5 1391038.4 1807981.1 1470982.9 1559718.6 1343851.2 1442849.5 1359579.3 1425631.9 1421900.4 1411981.4 1423065.2 1687436.8 1400633.8 32384505.3 1692711.2 1429405.4 1398039.8 1398808.2 3884412 0 1286144.7 1429739.1 1432813.5 1358742.6 3936214.9 1432444.3 1413290 1433326.9 1585682 6673427.7 23823520.4 1541848.3 1388805.6 1625705 1465308.7 19563302.7 317.3 11936.2 217550.7 0 27275224.5 1192475.7 81578.3 994262.6 5678945.6 1623871.4 65327.5 1156763 0 1302449.6 1099228.9 80263.2 19177900.3 0 6004073.5 24687.4 120287.6 23325.5 0 13994003.9 170339.6 25732234.6 3011426.9 15185678.7 47714 2534306.5 0 1568930.7 0 1157197 0 80855.9 747053.2 17480560.3 1460373.8 0 3174532.7 14352.3 113328.9 0 14547924.4 0 37775.5 104325.3 12939218.5 486161.2 0 0 408684.1 25754175.2 466936 645241.7 223953.5 14580779.1 411523.1 241713.6 418528.5 22484261 13029317.7 467409.7 870029.7 445512.1 460737.9 15169440.3 431609.8 344889.4 207243 1387229.5 795992 17435280.8 402772.8 22041462.8 386663.7 377433.4 315445.4 14918022.5 381356.3 416443.6 358115.7 348236.9 1675475.3 378510.6 2983648.2 1626388.3 394561.9 813378 425832 352269.5 357519.9 266769.3 2821021.9 535601.1 852221.8 335061.7 37361.2 81439.1 71617.8 0 0 272108 0 0 915245.3 0 0 0 994313.8 0 0 0 22909944.1 0 0 0 32064.4 1211892 0 14602674.3 8268806 4779969.5 0 0 8756348.7 1646188.6 0 13316172.1 1143168.7 0 13264568.2 0 0 15770583 0 24460645.9 0 16019.6 0 827506.8 13651242.9 19492200.6 148791.2 0 0 17361333.7 190840 340556 0 29806099.9 9524873.6 3333128.8 203152.4 1523343.2 0 168899.4 147707.2 0 573993.1 118872.1 1152832.3 220707.7 134499 15586829.2 143091.6 216500 1270713.7 313200.7 1600745.3 17440359 8281739.8 258554.2 124316.8 211413.8 214647.8 203079 161229.2 154123.5 23933569.1 1047250 9257612 143879.5 11282745.7 965073.9 151522.4 206264.3 184089.4 12011476.7 158502.1 133538.9 10850678.1 120555.6 19029762.7 169100.8 252.144_20.3 C18760 Prosulfocarb M+H Unique NA 252.144 20.3 3 252.204_25.7 0 19379151.6 0 1068394.6 0 4538923.8 5691947.6 2537029 6995575.2 8157543.2 402448.3 2260989.8 167278.1 79246.1 2870614.2 4075451 1287592.3 1363696.7 4298602.7 3675538.8 7575865.7 6016473.3 5673153.3 3373402.3 4693905.8 5532239.5 11546902.9 2908507.5 5806764.5 0 868774.2 3153750 2040403.4 5433026.3 0 1497164 2228191.5 5895762.9 902711.2 1752322.6 3749670 4209132.5 7350786.7 1830701.8 6018890.3 5161296.2 5969046.5 1961724.2 12637385.2 0 17780108.7 8994234.8 619232.4 0 1885032.1 3540501.1 5775931 5006316.7 3986182.1 1311070.6 0 4194673.6 2669648.8 1973808.9 790540.6 8676175.6 6057115.1 3851172 4388765.5 1942939 3183052.9 1627001.3 2207596.1 2528115.7 21936838.5 443502.8 576824.6 1635790.9 9402629.5 9126999.2 2025607.2 5862088.8 486138.4 3097820.3 4696976.5 5695074.7 4904075.2 1347380.2 2768489.6 1328383.6 1830801.1 3441646.4 1940025 0 4676868.3 9268829.5 9247653.1 0 0 0 2324549.5 0 0 3159934.8 10147599.4 5448650.9 1455146.4 2538687.3 5919821.9 9509721.6 1662108 2946274.9 2701036.7 2209287 4556295.8 1816470.5 4993711.3 1083194.6 1840248.8 8508966.4 671813.6 0 5275287.2 0 5577107.8 3514563.6 2637979.8 3706011.3 2800706.2 4337581.3 510952.3 10228129.9 1483135.9 4014162.8 1693602.3 4187880.2 51645.4 0 8178526.7 3864225.8 4393228.3 2596022.5 259466 401547 4769380.8 2458515.1 22019806.6 0 9883755.5 10417140.5 0 0 4538166.9 0 2884741.6 2643072.6 3724224.7 3097723.6 3058252.7 3005945.4 3403901.1 3562485.6 2428326.1 4433827 2486061 3810809.5 4469870.9 3180108.4 3490232.3 2968304.6 3799935.3 3333082.1 3625336.9 4040122.8 33757441.3 3403108.4 3260954.4 2593916.2 3180011.8 3723668.5 4016576.3 3538482.3 2689882.2 4045975.4 2423907.6 2545262.9 3938327.9 3606695.5 2293105.5 3243246.4 3259991.7 2665816.8 6202679.9 3028419.1 4054861.6 3260403.2 0 0 0 0 10684766.9 0 6915534.8 6095761.8 4634784.5 7360476.9 2788110.1 931067.1 5081692.3 3160324.5 0 2263465.2 4428415.5 3243478.5 5348704.4 2211857.4 13356700.7 4656895.7 996060.3 4915014.9 11727453.4 4705064.9 0 0 5107506.4 3425186.9 2447811.9 3171080.8 2726879.7 1970517.7 7281577.3 4736157.8 1431165.5 758584.3 0 3196627 1514185.5 3701303.3 1951107.6 3149664.8 0 7103160.7 5002698.2 0 347971.2 0 0 252.204_25.7 - - - - - 252.204 25.7 4 252.6857_99.3 962257.1 2895329.9 2403112.6 2273609.7 1026911.1 983777.1 890955.3 660753.1 1230779.9 901885.9 988659.6 911727.9 837504 818124.2 1008476.5 857311.1 930715.3 1209691.1 996129.5 870803.7 1116199.8 1107523.3 897662.7 976321 1041009.1 2407498.6 2615291.9 851406 1347096.4 1024034.1 1360344.6 1045725.6 1219539.1 1020702.1 1858419.5 1051289.5 1343160.8 1292337.5 1330390.7 753373 1170156 1130945.6 1095051.5 977974.3 1447058.4 1263719.2 1311578 1027017.6 2106652 2081528.9 3511336.7 3506738.8 2628011.8 2351580.6 1104252.5 1007777.5 1229847.9 1459790 978670.8 987515.5 1328215.7 1184283.9 1153603.5 1155801 1376120.6 1302498.4 1077474.5 979007.7 964495.5 1315660.9 823318.8 944164.9 1003426.1 1040592.1 2904988.2 2958972.6 1056265.7 1404117.3 1265071.9 1264368.7 1236679.3 1277751.2 1576861.2 1058653.8 918703.1 929873 911041.2 877376.1 1197130.4 801282.1 1126533.4 889653.8 771283.4 858057.7 1133285.3 1042863.9 1035179.8 1908652 1935647.3 2830891.2 2860692 2177508.9 1989701.1 1173220.4 987851.3 953861.8 1040645.3 937105.1 1034495.5 1174876.6 1133599 1147677.1 1087926.4 1008394.5 1011570.9 1067715.8 918751.8 850169.3 945443.8 972063.3 1098203 1068608.5 965152.4 1789505.4 1184657.9 888627.6 1401229.4 1145409.5 1154718.6 1062903.8 856978.8 786149.5 906277.8 1091959.3 704061 1281334.3 1173378.8 3531100.4 1055252.8 1030729 1158131.2 1088419.3 1414462.6 950365.4 1547229.3 1315148.7 2780516.5 2453685.6 3081397 1904939.1 2115835.2 421229.3 744762.9 908024.3 1686126 531814.8 692201.1 1058355.2 806326.9 857194.3 877463.7 1070017.4 738611.9 1055043.2 725550.9 2262419.6 772613.6 1049244.6 1599511.7 1165353.8 1301038.5 1100297.4 1039421.8 2808208.4 1009380.7 1086949 1295000.9 1266429.7 1210876.5 1633196 1522487.7 1607072.1 898355 1421656.8 1234039.5 1383164 1288934.8 871512.4 1511892.1 877418.5 1194334.2 1432959.2 1278910.3 1152037.2 1337094.5 1244197.7 3107397.6 1741823.6 3119266.9 3040172.2 2151167.4 1997171.8 1167816.1 881461.6 1369721.2 1437303.1 1112942.3 980721.2 1172469.5 1090834.4 1096973.6 1186054.1 585960.7 1097418.9 1167513.2 1128906.7 1036523.2 1252559.1 988565.1 1183007.9 932216.5 1039530.4 2793193.7 2567702 1297449.7 1201406.4 857543.9 1047735.6 1003732.4 1123208.9 1068299.7 793359.6 1150596.9 990998.5 3713840.8 993939.1 1459059.6 1165571.9 1136264.2 852203.2 857571.9 720835.5 1131872.1 1386497.2 972664.1 1821891.6 955901.2 252.6857_99.3 - - - - - 252.6857 99.3 4 252.8009_191.4 735778.3 0 0 0 385364.7 918459.2 974593.6 742824.6 735868.3 811873.7 1174156 301096.9 1048275.4 712118.9 694841.1 340430.2 634971.9 2064545.7 516673.6 1036171.8 727646.1 540209.9 637016.6 862613.7 913514.1 0 0 981692.7 979587.3 548871.6 503080.7 537721.1 1009660.1 727004.6 2000263.6 532866 644013 856016.4 712069.9 614082.8 798054.9 308135.5 952812.5 672281 880033.3 863615 708395.2 634275.6 972498.2 0 0 0 0 0 549099.1 671484.6 567671.7 774070.2 405498.3 852617 606338.7 876989.4 582539.1 269106.7 378216.7 702257.5 586828.4 325696.1 1583196.1 1308291 815394.4 750908.2 435421.7 595650.9 0 0 473906.5 320913 1101460.4 525428.1 891419.3 783425 576888.7 600481 873634.2 1627856.5 658776.5 652356.9 755028.9 1071237.9 1681491.4 849371.7 1030637.5 1004566.3 758315.1 778831 579519 0 0 0 0 0 0 976128.5 479122.3 472299.8 732895.3 665809.7 1162437.1 893899 426511.8 847157.9 1545770.2 829573.8 893567.7 562296 399653.2 1199684.3 710218.7 671363.6 844834.2 1173186.5 934463 0 902518.7 668216.9 321679.7 829498.8 826238.2 874135.8 614736.2 1061581.9 377096.7 903984.9 275207.3 830392.3 920156.9 0 536519.3 632540.3 452839.6 245478.5 2000091.5 996201.5 879250.8 334452.1 0 0 0 901853.5 0 905600.1 939854.9 1302319.1 479271.5 1545099.2 512764.2 473974.3 326896.6 919127 598640.2 862446.7 1272657.9 689848 1516761.4 584876.7 1022505.2 262258.2 770995.2 1114492.9 605220.8 516242.3 1858430.4 0 502075.9 746538.3 1161116.1 0 829607.3 948868.3 894564.6 406700.2 915704 709030.5 0 664984.8 623608.3 661137.2 536740.2 601128.1 759458 575497.9 0 610038.5 714802 715437.3 0 0 0 0 0 0 43425.3 1165333.8 745899.8 536376.5 841851.1 344696.3 1531335.6 0 553904.9 973144 607461.1 750557.3 562793.5 809433 0 751342.9 816945.3 0 1022276.3 599303.3 0 0 0 0 965885.3 806684.5 0 0 725234.8 873323.8 461410.6 558129.7 0 778739.5 1097787.4 720772.5 641653.9 690437.6 478323.4 1807221.5 944684.8 0 0 0 619672.2 252.8009_191.4 - - - - - 252.8009 191.4 4 252.9039_100 629258.4 660222.8 3396818.6 748297 742610.4 858630 738819.5 0 1141660.4 724644.6 1791757.1 4553373.3 1035865.1 2048185.4 913843.4 1110328.7 872159.5 1404593.4 981884.2 1564567.5 659216.1 858490.6 1284831.4 708883.6 1012568.9 1988118.4 0 1335772.5 1494731.2 1882364 654717 946542.2 675885.4 721728.6 1118880.6 657418.3 694036.5 681126.4 899128.9 954948.6 740697.5 999400.4 1012316.2 2228524.7 1078509.2 713545.9 990332.5 831296.3 772134.9 2282667.3 0 5046735.4 0 0 1137050.2 782389.4 886009 2901535.5 953070.8 2157179.8 1206160.8 1131478.4 887062.7 2133410 1408162 784967 1101598.6 837364.2 954998.8 869179.1 690516.3 986503.2 622072.2 591070 0 0 943726.8 1093978.5 1513262.1 1067214.3 1368525.7 947430.6 1083751.1 839512.3 923398.2 784128.6 826347.4 712526.6 1062327.5 982264.4 1323204 857980.4 613387.4 1291855.1 1355303.9 1615148.5 718907.1 0 0 0 0 0 0 1812238.5 548028.2 1860025.8 627515.5 729532.4 1526350.2 1803716.8 3353354.2 1070992.9 838850.6 1034032.3 1580318.6 651340.6 1360432.8 575106.1 656711.6 721941.4 1460325.2 877838.4 1546965.5 1138474.8 1220820.2 777702 1394437.2 619911.2 545777 714634.9 433406.6 597715.4 776220.3 880976 570178.5 609028.2 1142322.8 0 1150436.2 1123134 1016422.2 1282652.4 1329582.7 765121.9 958260.5 3013986.7 2944872.8 0 0 3150366.5 1624330.7 213590.1 1544857.4 414738.9 1416615.8 2449387.8 1777638.6 750731.1 516443 1318444.3 1620585.8 1824250.4 1485137.8 358024.5 2070345 1610102.1 1216605.9 386777.6 896992.1 2019328.1 730645.2 1503064.2 765136.9 1973406.6 438485.3 809802.7 925524.7 1092635.3 868123.8 2584866.4 1356371.4 1310605.8 683056.8 914809 511503.5 549076.5 865173.1 658846.9 802254.4 1389196.2 451813 290578 515948.3 788896.6 1658883.4 1482783.8 1160395.2 1819376.6 0 0 0 0 949113.8 2697530.1 2586044.2 1040919.4 1471238.8 630303 3284452 1074341.5 845765.9 2035263.1 724800 531530.7 641630.8 1277540.2 1132276.8 999878.6 460062.8 853771.6 2071844.1 1327039.8 0 0 1305452.3 849694.1 2230944.6 985060.4 640736.7 1186954 1044941.5 669715.3 603531.4 635313.9 0 585040.3 954254.2 860079.2 727635 1281198.1 441508.1 2233563.5 656769.5 2610307.3 679360.4 0 719445.2 252.9039_100 C12834 25-Dichloro-carboxymethylenebut-2-en-4-olide M+2Na-H Unique NA 252.9039 100 4 252.9721_68.9 0 0 5470926.2 10562922.3 0 0 0 3126605 4811705.4 0 4738829.9 5100060.6 0 3977812.1 4721458.1 0 3319272.4 8228268.8 0 4119229 3210139.6 7422531.2 3796795.2 0 6668997.5 23193787.6 29218101 8987443.1 4457693 0 4967325.1 3869997 4890516.6 3376630.1 0 3201264.4 3643532.9 4142453 3092293.6 3044931.7 4531518.6 0 0 4973492.6 0 3278901 4287228.8 0 4496284.4 7069250.1 6186240.6 1253704.6 57252057.2 48545997.8 872578.6 0 0 606572.4 0 925949.5 0 424823.7 430656.3 0 471105.2 0 1501899.1 0 811119.9 434972.4 460427.5 425139.5 480461.4 1614415 44866416.8 45034771.2 1654847.9 459785.1 421687.9 436979.5 429940.4 0 0 1230787.2 1154465.2 892776.1 2568422.5 0 0 789121.7 1231217.8 607368.2 1142456.8 1690174.9 776904.9 1288195.4 638250.9 15883555 18307395.4 936907 389669.7 28780489.1 23813810.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19275455.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36835456.9 43191561.2 362750.4 0 36979913.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36732735.2 0 0 0 0 2453273.1 0 0 0 0 0 0 0 0 0 0 629819.2 0 0 0 0 0 0 21168320.2 14302860 1981152.9 0 25684084.6 21664514.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43527569.6 37377001.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3141869.2 5722266.3 0 0 252.9721_68.9 C11146 Methylmercury chloride M+H Unique NA 252.9721 68.9 3 252.9972_226.8 0 607121.5 955630.8 804015.5 1064893 1168706.8 482894.1 990798.2 785583 440212.4 602936.2 633487.9 1402221 710483.1 586234.3 951679.8 461035.9 615975.9 997577.8 1214142.1 519724.5 862115.1 886167.7 804875 1039489.1 893434.5 1210392 382928.3 972704.2 524259.5 877229.9 1445097 1306414.1 792394.4 1381096.4 647987.6 1102063 1565629.5 1197417.2 1125470.3 1377192.4 790214 1229724.7 1084382.3 1259833.8 852998.1 1550582.7 677622.8 1170921.1 614944.3 1192026.7 1070726.6 0 0 1127290.6 822526.4 1258426.3 763179.4 1012787.5 864704.4 971417.5 613135.5 1274674.2 1394846.3 657268.3 490692 1091981.8 1001854.3 62257 670081.8 680198.5 910153.9 1053995.7 1306837.5 833599.2 1080997 836587.7 929126.5 1675935.8 908553.1 1191330.4 1091493.2 1489104.9 1394115.6 667455.7 1318591.8 949829.5 781472.6 1129549.9 975385.1 463000.7 1190769 653962.5 658946.1 1040244.6 400188.3 901369.1 1176718.3 591493.1 1186586.6 899949.4 392074.7 1713069.2 1155116.5 908621.4 952208.1 970320.8 755777.8 1264790.4 601575.5 1093253.3 722595.6 932681.2 750906 1573924.3 1381884.8 466845.7 947823.9 1039030.4 1399078.3 628825 516544.6 984871.8 695710.8 724517.6 725371.7 864149.4 589550.8 1302264 885183.2 1146690.3 1050891.7 771682.2 1133451.2 740605.3 311390.1 976605.3 961530.3 841019.9 794006.9 633444.7 351994.6 1190464.2 1179663.1 828659.9 1081453.4 1197095 1303419.3 1343693.2 859750.6 541811.3 1764266.7 837857 788555.5 712026.8 665601 1177859.6 1025354.1 1424579.3 598736.4 1158010.9 318357.5 521739.6 1571479.8 889957.4 1170242.7 668375.2 1289556.4 556693.3 619614 885105.4 1262481.6 831753.5 1339363.9 1068673.2 752432.4 820802.6 814747.9 940083.6 1271228.7 972623.3 1068444.2 562182.7 1048571.8 1060654.1 625127.7 968533.9 1288441.5 906240 1071697.1 1005088.4 831148.2 485069.4 1016906.2 847796.2 922695 1714241.1 802987.5 488426.7 825666.2 1067273.1 735352 540684.9 884040.8 621932.7 785522.5 940006.4 780909.5 1024010.6 748963.7 638004.2 1288321.7 688491.5 632755 882956.8 1453236.5 815242 1185246.5 1131871.8 1271943.7 1609628.1 1551856.9 904494.8 1450255.6 1641746.7 737633.4 688961.6 1557053.9 631285.8 1113077 717137.2 1070498.8 667667.3 960697.9 836572.4 665455.7 915657 535946.4 1200601 1159337 732820.2 603674.6 444907.9 1465903.4 1118350 1094206.4 526276.1 252.9972_226.8 C17102 Cartilagineal M+H Unique NA 252.9972 226.8 3 253.0109_76 0 3551301.7 2757339.3 0 1426419.4 1047164.1 0 685558.3 877038.1 1690718.2 1262452.8 129965 1488751.8 1022435.3 966927.5 534435.2 278064 546253.7 596448.2 445550.1 1436621.4 1107369.2 1230705.1 3518960 1105921.4 0 0 1706586.6 2635946.3 1046652.9 556674.3 826632.5 2506867.8 1718973.9 1854085.2 882211.5 1026895.7 964850.5 654455.7 552693.3 938835.5 1287081.9 725446.9 2248104.9 957359.3 1658406.3 3103296.6 657188.4 831742.3 0 2455367.2 0 0 0 1823599 2421617.7 2237689 988857.7 1384316.7 664042.6 489709.8 0 1221639.2 595587.5 1506337.3 771978.9 1167343.8 2043332.4 1178947 1651199 3846584.3 1107550.7 1051530.8 1858445.3 0 0 1748371.4 1808364.5 1066614.6 811580.7 404628.5 3600865.9 2431499.2 502337.2 580672.3 411256.5 879648 1871440.3 1045784.8 423442.8 480610.7 754595.5 933029.7 261235.9 828524.7 944082.8 1963272.2 0 0 1851878.4 694600.7 0 393348.2 2856567.2 926290.7 1514864.1 1150008.7 609945.3 998887.1 1948675.7 1071759.4 2186022 1660030 828778.3 1644660.5 687485.5 1853613.2 403771 1788024.2 3846631.5 599427.6 4352858.4 1105842.1 0 1064056.2 1096601.4 1652748.4 313700 692940.6 1604088.2 2582165.8 1101160.2 1771381.1 482378.5 788411.5 1074511 773690.5 358040.6 1590702.1 1028373.5 622775.9 1583351.1 787800.9 525397.7 962300.3 1518806 0 0 0 2295463.8 0 539196.3 2565110.3 740068.2 1335683.1 669468.8 873492.9 1432592.4 679373.9 879728.1 536283.1 1681553.8 1213582.2 2838222 2485866.5 1679739.9 320707.8 1345229.1 927299.7 807698.8 836048.9 316811.4 152460.4 0 528274.4 569691.5 2343630.4 1914114.8 974075.4 548775 636988 339393.5 854972.8 801952.1 1462472.5 1333857.7 1839513.9 3703126.1 2024866 1258162.5 2334013.1 1054488.8 1269943.7 3248901.2 911528.6 1074509.2 0 0 300554.2 1050987.2 0 0 691734.2 0 1975634.9 2924197.3 1046909.9 514110.8 235415.1 1639265.3 1208709.7 167255.4 610309.9 3094462.5 2694163.6 935893.3 1194624.1 1614173.3 1482223.1 1019762.5 1578086.1 2716209.2 0 0 1907700.5 3277967.7 1990891.7 2575608.8 852927.4 1159086.7 691722.3 1462460 844321.9 946131.1 225171.5 1251034 895051.8 566057.6 634059.5 970911.5 856214.8 201548.2 855759.4 0 0 1087485.7 232119 253.0109_76 C04286;C04691;C05699;C17210;C17212 35-Dinitro-4-hydroxyphenylpyruvate;2-Dehydro-3-deoxy-D-arabino-heptonate 7-phosphate;3-Deoxy-D-arabino-hept-2-ulosonate 7-phosphate;3-Deoxy-arabino-heptulonate 7-phosphate;3-Deoxy-D-arabino-heptulosonic acid 7-phosphate;DAHP;2-Dahp;L-Selenocystathionine;2-(2-Methylthio)ethylmalic acid;2-(2-Methylthio)ethylmalate;3-(2-Methylthio)ethylmalic acid;3-(2-Methylthio)ethylmalate M+H-H2O;M+H-2H2O;M+H-H2O;M+2Na-H;M+2Na-H Multiple NA;NA;InChIKey=ZNWYDQPOUQRDLY-UHFFFAOYSA-N;NA;NA 253.0109 76 4;4;4;4;4 253.0607_82.7 0 0 0 0 0 1148483.2 810931.8 0 3068935.7 1665056.6 0 1330585.4 0 0 609915.3 174246.4 2300845.9 0 678835 2034991.1 664745.3 1186830.7 1126189.4 398382.8 0 0 0 0 2101767.2 0 1932728.5 0 0 98263.3 0 0 631809.1 1396929 846461.3 666056.4 274243.7 0 959735.7 0 1010809.2 1989090 2178535.6 2089237.2 0 0 0 0 0 0 0 0 1742244.4 515046.7 0 570238.4 2471961.9 0 0 842923.3 2540636.2 0 2263475.4 1266798.7 0 0 0 1135369.1 1705628 0 0 0 0 1928105 0 0 1979329.4 0 0 1128302.9 0 1941308.1 822333.3 0 1190868 0 1054821.2 0 158471.9 0 2611626.4 0 1145262.9 0 0 0 0 0 0 3200912.5 0 0 0 2229454.8 0 0 1635908.7 790705.1 0 1402529.3 0 1532893.7 0 0 958478.4 821876.3 335323.9 0 1574095.1 0 0 0 0 0 3037910.9 0 1744416.6 415291.5 1168192 0 855508.3 933021.2 1300145.5 0 0 0 650165.8 0 656600.6 302238.5 1110224.5 2091830.9 0 0 0 0 0 0 0 1666884.1 1417492 434962.2 0 0 0 511258.1 1774347.5 2872546 344664.3 1036442.4 0 3034279.7 514340.2 1397309.8 1294103.2 569039.1 511306.8 1286046.1 0 0 0 480076.5 0 700642.1 0 2842809.3 0 0 579904.4 704217.3 727512.6 0 0 1029339.1 0 629846.9 828866.7 1322231.6 0 896276.2 0 0 0 0 0 0 0 0 0 714294.9 0 0 819071.3 2749676.6 0 0 814976.9 1437783.5 0 0 0 0 0 1389935.4 676475.6 928739.7 748758.3 1740221.5 0 0 0 1888396.5 2381958.6 1914784.1 0 880654.2 955975.8 0 1237514.3 417156.2 0 0 327987.7 0 0 889548.9 513081.4 0 93791.1 0 0 0 0 253.0607_82.7 C01484;C07905;C11433;C11732;C13967;C15296;C15589 Chalcone;Benzylideneacetophenone;13-Diphenyl-2-propen-1-one;Leflunomide;1-Methoxyphenanthrene;Diethyl phenyl phosphate;Phosphoric acid diethyl phenyl ester;Carbenicillin sodium;Carbenicillin disodium;44-Dinitrostilbene;Chalcone M+2Na-H;M+H-H2O;M+2Na-H;M+Na;M+2ACN+2H;M+H-H2O;M+2Na-H Multiple InChIKey=DQFBYFPFKXHELB-VAWYXSNFSA-N;InChIKey=VHOGYURTWQBHIL-UHFFFAOYSA-N;NA;NA;NA;NA;NA 253.0607 82.7 4;4;4;4;4;4;4 253.0808_70.7 0 0 0 0 0 785239.6 943587 878400.5 2626675.7 0 0 1531070.2 0 0 2742974.5 0 0 0 0 0 0 0 1494391.3 0 0 0 0 1022038.6 5592230.2 0 0 792803.4 0 0 851374.9 0 0 0 1008429.6 0 0 0 629378.8 0 0 842199.7 0 0 0 0 0 0 0 0 0 0 0 2458914.2 0 397533.2 0 0 3748538.7 0 0 160.4 1654025.3 528182.2 0 0 0 1512664.7 0 1773848.5 0 0 0 1308757.6 0 0 0 1389515.8 626494.6 0 0 312435.6 0 367680.1 0 1822033.8 137986.1 0 4534220.4 1280756.4 2241390.5 1503005.9 1241507.5 0 0 0 0 0 0 0 0 0 0 0 0 887215.6 2610947.3 0 0 0 0 0 0 0 0 1340505.9 0 0 0 0 0 0 1541479.9 0 0 832197.7 0 0 0 0 0 0 1008740.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2267233.4 0 1439193.8 0 0 0 1544332.2 0 0 782531.1 0 0 0 895510.5 0 0 0 0 0 4731594.3 0 0 0 0 0 0 0 0 0 283361.1 0 692526.3 1463993.5 1666166.7 0 557893 370263.7 185040.7 690310.5 622713.5 681665.7 1043439.8 0 1541842.1 0 0 0 0 0 0 606231.8 616748.4 529229.8 0 0 548268 0 0 0 0 708065.3 0 0 1524649.7 683985.8 0 1082824.6 608695 2328210.9 0 0 0 0 1720315.8 0 925233.7 313398.6 443805.5 0 5234197.1 562570.4 0 0 1501875.7 786802.3 547592.5 0 814123.4 0 0 2271387.7 0 0 0 0 253.0808_70.7 C05648 5-Hydroxy-N-formylkynurenine;5-Hydroxy-N-formyl-L-kynurenine M+H Unique InChIKey=LSTOUSIIVKMJBU-UHFFFAOYSA-N 253.0808 70.7 3 253.0852_65.2 3870831.6 7427581.1 10721791.6 5435624.8 4548494.3 3035080.1 8824370.4 5010657.7 4976071 2400664.2 7919755.5 3966170.5 3629450.2 4709032.1 4367630.9 13574189.2 2981199.8 5523063.3 4185507.6 4586490.4 4964022.5 8757980.7 6046485.8 5217744.5 5692670.7 2419068.6 3872430.9 6326260.4 3691997.7 3963639.9 10227252.9 6192677.1 3566125.8 2029545.3 4186168.2 3968127.2 3012284.1 3497052.8 4418664.4 4351699.7 3742468 4045593.6 2988124 3995918.8 4254052.4 3825964.4 5863353.9 4035404.5 6402116.3 5032861.9 6602725.6 9177425.7 10187278 14535114.8 6080003.7 4048363.5 4685119.7 3406404.5 3424863.8 5282737.1 4607220 3671516.2 4566916.5 6498950.6 3446289.8 4702450.7 5415449.9 3244885.5 3851276.6 4636435.3 2927050.4 4801557 3515839.2 3754261.5 5456982.2 8190429.9 5027645.4 3710430.1 3660564.8 4230408.1 3795190.6 4123829.1 4796401.6 2999536.9 7800587.4 3676296.4 3273560.3 4073521.4 4634729.5 2411772.3 4212895.1 7450722.4 2865084.6 1831233.9 7958231.2 5234988.2 5484661.9 4927465 5493739.5 5889515.9 5985423.2 7718318.6 6773961.9 3784086.1 2901670.2 3240054.2 3484435.6 10952662.5 3252927.6 4591138.9 5409105 4852105.5 7278251.8 4142917.5 6347300 3392476 3386872.2 3458907.3 4818200.4 3560747.6 4540523.1 10027005.6 5831125.7 8440220.3 4346442.1 2578102.3 5014394.5 2353343.6 4608193.5 4662463.9 2590631.4 5561211.1 5925102.3 3408442.3 3272970.7 3396677.6 4747273.3 0 4083239.6 5599820.3 3440858.2 5098354 3352627 7817483.4 6954035.6 4583578.4 5149760.9 5295429.5 12378018.9 5417209.6 9918839 5346663.2 9077623.3 3428048.2 3910152.1 3940430.1 1315580.2 7577833.6 4071142.2 2378381.3 1827656.9 4587592.3 7489204 5595352 4018125.5 4554984 4054484.8 5758758.1 5603657.4 3465662.8 3422606.2 3356381.9 3297752.3 7458515.7 9220486.7 2730091.7 6761881 9577544.4 5016700.1 5930403.6 3233367 2989752.8 9322701 2154287.8 6127952 3940553.7 3166011.4 4469786.8 6028903.5 4704397.5 7927497.4 5292033.2 3681177.3 2712675.4 6372286.1 2732381.7 4178297.4 5180713.1 6971133.7 11433134.8 7795119.3 2892823.3 5175408.3 7667938.3 9538816 7068310.6 5554692.4 3259361 7315578.8 7653513.6 3865130.2 5806596.4 4683561.8 7731371.2 4210690.6 3947814 5220056.8 6094932.2 2782412.5 3318356.3 3306142 3273825.4 3655577.3 10114437 3483879.3 5792019.9 2292296.5 7310700.1 4992781.3 5346324.3 3278573.5 3642785.3 3107921.1 5991493.7 0 3032909.9 4181470.6 7926781.8 6402621.7 2145377.1 3919124.3 4973612.8 4094433.1 3170535.9 2075262 7462068.8 2936242.2 253.0852_65.2 C03074;C15111;C15616 4-O-Methylisoflavone;1-2-(4-Hydroxyphenyl)-1-benzofuran-3-ylethanone;2-(4-Hydroxyphenyl)-3-benzofuranyl methyl ketone;7-Methoxyisoflavone M+H;M+H;M+H Multiple NA;NA;NA 253.0852 65.2 3;3;3 253.1043_65.4 0 3624318.3 0 0 0 1713624.4 2139005.6 3516663.3 2191995 1996321.2 2423160.4 0 0 0 0 0 1918263.7 0 2417578.5 1013090.7 1007391.3 1017242.8 0 1988495.7 5946583.7 1117896 0 2402299.3 0 0 1025732.4 0 5672494.6 2007113.4 3723765 1018081.8 3997098.2 2126763.2 0 0 4436510.8 0 0 0 0 0 1371700.5 0 1412686.3 0 0 0 0 0 0 0 4336927.8 0 1591422.1 2544785.8 4371018.8 1737252.1 4695397.8 1931003.3 2206153.4 3320915.9 2365538.5 188762.2 2772359.5 0 0 488598.5 2570976.3 0 0 0 0 0 0 0 1831050.6 600530.3 0 0 3716906.3 219506.4 4999964.7 0 2608116.2 0 2603219.1 0 3473596.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 950770.6 0 0 0 2815176.3 0 2788135.7 0 2015986.6 0 2089182 2608245.3 0 0 0 0 2525084.7 0 346901.6 4978266.7 0 3222847.8 4953570.7 0 0 1321490.4 3068516.3 0 0 0 363435.1 2878235.2 0 0 0 4718521.4 0 0 0 2193145 0 0 0 0 1837091.9 0 0 0 2873906.8 0 1376634.1 0 0 0 0 3144247.2 0 0 0 0 0 0 0 0 0 0 0 0 4218193.8 0 4317084.2 0 0 0 0 0 0 0 4885684.3 0 1640998.8 0 0 0 4542558.1 0 0 0 0 0 0 0 0 0 0 0 0 0 3807129 0 0 0 2828521.9 4827457.3 0 1869510.2 4470639.5 0 2414652.5 0 0 3201196.5 0 0 0 0 0 1492397.8 0 4309823.2 0 0 0 2417621.1 0 0 1863708 3812956.9 3453819.3 1290024.1 0 3134450.6 0 0 0 0 0 253.1043_65.4 C01418;C19998 Cycasin;Anatoxin a(s);Anatoxin-A(S);Phosphoric acid mono(5S)-2-amino-5-(dimethylamino)methyl-45-dihydro-1H-imidazol-1-yl monomethyl ester M+H;M+H Multiple InChIKey=YHLRMABUJXBLCK-KTKRTIGZNA-N;NA 253.1043 65.4 3;3 253.1272_71.7 0 0 0 0 0 2164578.7 0 0 861106.3 423767.9 0 0 728420 569358.9 2696835 0 1114545.2 0 2642221.7 140395.9 465309 586151.3 0 4056690.8 0 0 0 1323855.6 441366.4 0 10975.9 0 0 338412.4 1062147.6 505609.9 0 2353355.6 0 0 0 0 0 0 0 1164246.3 0 0 0 0 0 0 0 0 0 0 0 301386.6 0 1266964.6 779327.4 0 0 0 231976 0 0 0 0 509332 0 0 794440.3 195776.6 0 0 1505561.9 1790248.1 0 0 1242154.8 0 3050544.6 0 0 0 0 0 614590.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 81646.8 0 0 0 0 0 0 295885.6 0 300654.3 1176708.8 0 374044.6 169976 0 194901.8 0 0 0 0 0 0 0 1184674.8 0 0 0 0 392978 0 0 0 5073546 0 4204668.4 0 0 393604.9 3805461.4 0 0 0 0 0 0 0 0 0 0 0 0 955023.6 0 0 0 0 682694.5 851901.8 0 0 0 723122.8 1177712.8 0 0 0 0 0 672622.3 0 0 0 0 0 0 668659.7 766189.4 0 0 0 7852624.9 0 0 0 0 760120.7 512457.1 0 0 0 0 0 583901 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1265894.7 0 0 0 0 2258638.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.1272_71.7 C07207;C10125;C15628 Zalcitabine;23-Dideoxycytidine;Ammodendrine;Spherocarpine;SR 12813;GW 485801 M+ACN+H;M+2Na-H;M+2H Multiple InChIKey=WREGKURFCTUGRC-POYBYMJQSA-N;NA;NA 253.1272 71.7 4;4;4 253.1621_27.2 0 0 0 0 7516755.8 0 0 8618028.1 2326498.8 0 0 0 2554938 6481609.8 0 5822230.4 5050381.6 36298562.2 28521008.4 3552724.2 4382117.7 0 0 0 9746355 0 0 0 0 20227205.1 16380587.5 25822027.8 28053940.4 0 7114846 0 14239676 0 0 10712373.6 11993426.3 14517887.6 7107613.5 9407367.2 3819364.5 0 19578107 2444346.8 0 0 0 0 0 0 9508788.2 23419288.3 0 0 0 0 23971772.5 0 0 0 0 7846957.2 6429437.2 0 12722338.1 0 6956105.8 0 5234410.6 0 0 0 0 5362623 7723786.7 4957555.7 0 7755395.3 2240609 0 4749947.5 5699089.6 35461179.9 0 3350689.1 10733287.2 0 22057178.5 0 0 5887730.8 3835724.5 0 0 0 0 0 0 0 5560689.3 6381342.7 0 3786979.7 0 19783294.5 2026213.5 0 13847433.2 682775.6 7276285.3 0 0 17514143.3 0 2138219.5 15548325.2 1921238.4 13417043.8 0 0 3726226.9 26022217.8 16943767.8 0 0 0 0 0 19986316.3 23556576.3 4021155.9 0 0 0 18245830.8 17744703.9 0 21074434.4 1967849.3 0 0 12614613.1 0 0 0 0 0 0 8807643.3 0 0 12240115.8 28021567.9 13630046.7 2244330.2 3437996.6 5326743.2 7462354.2 0 16705668.9 0 3124863.1 18366554.9 3253952.5 0 6888783.5 0 0 0 0 0 8358762.9 2862601 0 15420095.8 0 20510068.1 2418061.1 2631400.6 0 0 17667365.4 0 19696477.2 0 3598850.9 2446411 10437455.4 26818081.1 0 32705296.3 0 0 0 0 0 0 0 0 0 0 0 21081803.4 0 4996029.4 0 10826921.4 4173995.3 12140664.9 7279883.3 14725835 0 6396730.5 0 7465633.5 4940508.6 7829257.1 18839174.7 0 0 21001126.2 5962776.8 0 7326283.2 0 9686374.6 7908078.6 47862784.8 0 8835702.1 0 16654482.3 3409685.5 0 4968089.6 5000618.4 10236539.1 6915655.7 3515139.2 0 0 0 0 253.1621_27.2 C03935;C05141;C05301;C14209;C15385;C18172 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;Carboxyspermidine;2-Amino-4-(4-aminobutyl)amino-butanoic acid M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+ACN+Na Multiple NA;InChIKey=PROQIPRRNZUXQM-ZXXIGWHRSA-N;InChIKey=DILDHNKDVHLEQB-XSSYPUMDSA-N;InChIKey=QOZFCKXEVSGWGS-JNYWYMJGSA-N;NA;NA 253.1621 27.2 4;4;4;4;4;4 253.1799_17.4 449454.6 460283.2 458182.8 482763.3 727983.4 472856.4 753136 8890182.4 499589.1 404080.5 2919052.1 382216.6 430470.9 452248.5 402439.8 2872407.2 575406.3 2624238.4 4275534.6 1343399.9 383180.7 557152.7 622079.4 794356.8 2440637.4 428598.2 460769.2 431757.3 515569.4 4194424.2 921862.2 14304169.9 4112041.5 417900.6 780007.3 1068433.8 2407826.9 373003.7 636732 686900.4 3447787.6 2921487.6 1154448 3857343.9 577417.6 928002.8 1870941.9 592101.4 436016.7 482854 478091.8 535369.5 583478.8 456838.5 1848410 4001165.3 572079.2 527745.4 547517 570904.7 4256405.1 571826 547112.8 568682.1 658233.5 770053.4 978075 507729.8 797448.7 633346.1 1327028.6 562841.5 820173.9 618966.1 612016.6 629432.7 582459 2683892.3 1221852 618238.1 630096.6 3867302.8 530521.4 564664.2 1069880.7 1109958.8 4571533.7 555977.5 564804.9 6008172.2 551418.3 3262315 555620.7 318193.8 910257.3 2486062.2 13724698.7 616958.1 536527.3 566480.8 65767.3 105122.7 107514.9 3268566 2053193.9 566179.5 220968.6 189613.6 1111514.5 42576.1 46411.5 4338059.1 25430.7 4005070.7 2876599.3 107852.7 3930117.9 104373.8 227582.1 1612216.7 5874997.1 4952099 123232 76564.6 1782418.7 3323443.8 43390.1 277716.9 167869.8 182069.9 51883.6 181154.2 8879907 8403245.6 171972.9 190055 69468 96437.2 4904652.5 4337182 116148.4 122035.5 4834201.8 61374.2 83777.9 4131542.5 78845.5 113760.4 0 0 0 0 3939248.1 0 0 2762717.9 3612846.7 3538222 0 0 261589.3 898066.3 0 2034259.5 1275724.9 0 1761796.1 5402296.1 1878823.4 3787808.9 0 119951.5 0 0 0 4286578.5 872942.4 0 2548867 0 8469903.8 956301.3 274875.1 0 6813738.7 7714374.2 0 3276968.8 0 0 3845253.1 3942695.7 2730097.9 3579162.3 3966914 0 0 0 0 402570.5 402616.3 425298.8 392208.3 487320.3 423275.9 394040.7 4264823.8 419377.1 399621.4 460577.8 1121299.2 682803.6 3583358.5 2586006.8 1454697.6 391240.7 484720.7 442805 958449.3 3009150.5 445267.8 1350588.3 378300.7 455644.5 3305968.3 388055.1 1625915.4 2509066.1 399427.5 4596994 2471238.2 14011533.5 408161.3 394768.8 8399626.3 4554479 3790106.5 630097.8 1775404.3 1120837.7 556481 483048.6 325690.3 399748.1 431709.5 479283 444868.1 253.1799_17.4 C09645;C16504;C17502;C17605;C17607;C17612 Cuauhtemone;Juvenile hormone III acid;Juvenile-hormone-III carboxylate;(2E6E10R)-1011-Epoxy-3711-trimethyldodeca-26-dienoate;Sugetriol;Kikkanol C;Kikkanol E;Indicumenone M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA 253.1799 17.4 3;3;3;3;3;3 253.2163_24.2 2312631.9 423808.1 247215.9 240719.9 5105391.4 9904218.4 3374425 2822728.4 6349092 12624720.2 4590064.5 4830074.1 1728265.6 2004083.6 4334078.2 3498710.4 2679545.4 6408276.7 5749042.5 5543100.4 10178897.6 6174341.3 3758968.6 2945053.8 5313835.7 252087.5 259441.8 5264364.6 5834411.1 5040508.1 3057396.8 3317248.7 5142524.3 4678009.1 3047699.8 3671604.8 4373376.9 5236857.9 7494896.6 4114178.5 4523014.4 5227694 8221404.5 3737970 10116694.7 9694118.7 3977538.5 7874599.6 283047 108191.6 118953 252516.2 38975.5 0 4045550.8 3478141.4 5113632.5 5234940.4 4548437.5 8713010.5 3150811.8 7337926.4 2845240.8 4410473.2 3545608.5 6117425 3777047.9 4978560 9218938.4 6370809.6 9385434.3 5877193 3466449.5 3857400.3 230255.9 125389.6 1881387.6 3865801.9 7880214.5 7574327.7 2784069.2 5453375.2 4723698.2 3652131.7 4876147.5 3741563.9 4426645.9 3150848 9462239.9 3415026.3 2468415.1 2970446.9 3804159.5 3541013.8 5578566.9 7676807.6 11266774.1 148612.2 0 136569.9 504478.8 0 0 3854511.5 10940338.5 6143551.9 4309119.5 3206982.8 9931285.2 5163711.3 5115858.5 4902892.7 7524175.5 3502866.6 5439103 2195287.6 5109341.8 4641229.3 4843722.6 11240762.4 3256862.6 6399874.4 6559986.4 0 5833783.5 4938500.9 2782909.7 4004963.4 3042720 4211170.8 2029711.2 8317369.4 3636273.7 7713242.3 2823484.6 3076666.7 2827341.7 486141.4 9945800 6717123 4561406.4 3922047.2 3879164.1 2850672.5 6817438.3 4926276.6 73523.8 240533.5 724527.8 1563266.6 1427998.6 1415327.5 5469706.9 2557614.2 3529070.5 2575073.3 4232984.5 6213875.9 5549899.3 5501936.1 6584934.3 3971599.5 3256402.9 5861065.8 3258870.5 4427136.6 3716912.8 3323737 15834367.5 3685320.6 5533245.1 3523790.2 4734007.3 1420120.8 1250244.5 3188613.7 6237904.2 3296525.3 4708113.5 4847921.5 17856079.4 3661166.5 3444042 4801169.3 4740762.3 4798817.1 4124158 3557349.2 2710877.4 4432202.3 4070321.5 4135759.2 7524407.3 4477378.7 5758425.1 4483714.8 1553931.1 1443311.9 1382514.2 1317816.9 44387.4 1528.7 4405486.5 11151219.9 7948228.1 5607373 6156344.6 4578581.2 2574879.6 4109859.6 4707463.9 6586607.1 7420910 3891275.7 5186597.1 2505113.7 9319310.2 3176049.9 3822982.8 10857826.9 6428606.9 4951764.6 0 0 9592997.9 6121138.9 3870449.9 3862382 4236880.2 7075770.8 4957658.9 7363141.2 3618928.7 3052978.8 1099908.4 3138114.8 3180054.4 6279712.5 4426423.3 6930018.8 2686089.3 6153596.4 3982025 0 0 511477.8 3411067.5 253.2163_24.2 C16795 Hydnocarpic acid M+H Unique NA 253.2163 24.2 2 253.2527_25.3 947230 994055.1 32880.2 45769.8 4124206 10116953.1 3211255.9 2210853.7 4853906.4 9825227.2 3385436.4 4666337.9 3072307.8 2983945.2 3950190.4 3548208.3 2038959.6 5779003.7 4614285.2 4076152.3 5212983.3 4960026.4 3469360.8 2163744.6 4256434.5 85920.3 628206.5 4626504.8 4458335.3 3953837 3417598.3 3165819.3 3848666.5 3064423.7 2925186 3242163.2 3205866.8 4333215.4 5927632.5 3566981.8 3281361.3 6255677.1 7378217.6 3306879.4 7381618.4 9645424.3 4088855.3 6185819.6 0 5447.1 1916323.5 1799094.5 368692.6 475668.8 2959315 3180141.1 4881911.6 3292877.4 4647484.4 8461025.8 2322406.2 6235920.6 3120194.4 3354371.7 2813445.9 4957249.5 2888602 3999074.9 7162524 4807916.2 5401033.9 4770205.6 3563510.5 3430245 386230.2 365347.2 2270417.9 3514539.3 7186691.7 4562241.3 3608062.8 3552821.8 3271729.2 2859368.9 2698022.4 2709375.2 4291869.9 3008318.1 8305202.9 3004835.1 2944956.4 4171596.6 2231873.4 3247334.3 3874829.5 7350966 12521932.8 483722.7 452315.2 634591.4 0 0 0 3810791.8 8212217.2 4851252.5 4215175.1 3208472 6314617.6 4918951.7 4945685.7 5985414.7 6195863.2 3274582.7 5431850.4 2045066.9 4616890.6 3769557.8 4267135.6 6273432.9 2534933.7 4471897.4 5144101.5 0 5773144.9 3875000.2 2399180.3 4445552.6 3482427.5 4291980.3 2637921.3 5435210.9 2330724.3 7639352.9 2530496.5 4236116.4 3392039.2 0 6239205.2 5016962.3 4904188.9 3212387.5 3229674.3 1510096.5 6964714.9 3769090.2 0 194225.2 2515315.4 2100399.2 611844.7 406431.2 4941830.6 2157357.1 2128921.2 3455224.4 4157138.1 4531690.7 3844727.5 4407515.8 4724765.9 4029024.5 3428093 6029899.6 3154021.3 5330839.5 2914966.1 4047797 11431905 3782347.7 4111048.2 3465199.1 4161866.6 524285.7 517827.4 2709631.1 5048292.5 2722364.6 4132822.1 5081948.7 14533557.5 3606226.1 2987843.4 3687399.7 3957625.4 4508401 3227321.2 3829070 2327214 3583778.9 3289891.3 3397034.6 5806989.8 3440995.9 4097087 3756392.5 542516.4 0 472666.1 550141.5 129923.2 173048.3 3634508.1 11737531.2 5274185.6 3421026 4951650.3 3621883.2 2408508.4 3890135.4 4332104.7 4726263.5 7617946.6 3189800.7 3680620.3 3174089.8 3388595.9 2843327.3 3571764.2 6214323.9 3109551.5 5422468 138881.7 0 10979400.1 3917531.8 3109095.5 3244226.4 3873227.9 6572998 4110712.2 7067545 3217115.4 3076729.9 911865.1 3496691.5 4161271.7 4830970.9 3760868 5347017.5 2497544 3500341 3003627.9 95889.3 734004.4 2160669.1 3224243.1 253.2527_25.3 C17815 Civetol M+H Unique NA 253.2527 25.3 3 254.0259_58.3 8100010.9 3220251.5 1305268.9 0 3002214.4 2561948.7 2255876.4 3159593.9 2271317.7 3365683.5 2117745.1 2792070.6 2930193.8 2627783.5 2377357.2 2167761.3 2677383.4 3489685.3 2817224.6 2527758.1 2751672.6 3474231.4 2103897 2576899.7 2319257.5 0 0 3234223.1 4041853.8 2550430.2 2790703.3 3367308 2039320.2 2820667.6 2943232.1 2157534.3 2490719.6 2026063.2 2583151.8 2747465.7 2025206.5 2977963.4 2280976.3 2290638.7 3405562.3 2515011 2476737.8 2524598.4 0 0 2184120.4 562033.2 0 0 3218639.4 3256575.6 2211639.5 2331484.3 3393721.6 3785756.4 3609023.4 4450602.4 2900380.9 2573408.4 4053963 2577318 3126171.3 2391045.2 3945019.8 4001499.3 3229480.7 2097784.7 2480385.3 2479905.2 4765126.6 0 2298512.1 3106583.2 3413312.9 2422394.6 3531041.1 2739219.6 4401639.9 1067382.8 2465057.6 2126375.8 2363396.2 3407614.5 2747919.1 2170308.7 1992235.2 2744940 1273502.2 2385622.8 1709932.7 3243360.2 2677130.1 1777505.2 0 1631379.6 650684.8 0 896285.8 3105481.8 3552947.5 2648389.1 2872875.2 2971989.5 2800825.3 5145424.8 3604725.5 2329510.3 4140942.6 3531100 3554185.7 3276952.2 2724245.7 3229945.9 2251629.2 2509192.9 2609289.6 3883314.2 3642430.5 2119576.4 2030147 2519842.2 2237596.7 3240818.1 2885512.4 4088605.2 1774946.8 2296363.6 2297847.3 2342083.7 1886882.4 2461436.9 2524722.5 0 2765104.5 1655179.5 2965515.6 3949503.1 3059597.3 2004635.5 3300333.5 3456739.4 1337114.9 0 1153241.2 1819990.2 0 0 3785562.5 1975449.8 2579141.3 2620518.5 838012.9 3303222.7 2830978.6 2086528.1 2460325.7 2871896.6 2098239.6 2019834.9 2529570.8 3820059.8 1629797 2135741.5 1793290.3 1145454.8 2071922.3 2675633.9 2361940.3 2912945.2 0 2622851.1 3006402.1 2880420.9 3826961.3 3639674.6 1934645.1 3720705 1818118.7 2564652.1 3585054.8 2778793 2975327.9 2165301.2 3835944.6 1576677.4 2968051.1 2824033.1 4062067.6 3287253.4 3354289.7 3173102.8 0 0 5969771.1 2562791.8 0 0 3464325.8 3039564.7 1791555.4 3351394.4 2888729.7 2365206.1 3358955.6 2021205 2007487.3 2208321.2 2800295.8 2044768 2420044.7 2425808.3 3205591.7 5398046.7 2364982.5 1970520.6 4008244.9 2853772.1 3566714.5 0 3480056.9 3354890.1 2667602.8 3734574.1 2282946.4 3546610.8 5423704.4 2041266.3 2581753.4 1954170.9 0 1657534.9 2637925.1 3379727.1 1434702.8 1757471.1 1493984.6 1943749.2 3144792.7 0 0 4338998.2 3151943.6 254.0259_58.3 C07452 Tizanidine M+H Unique InChIKey=XFYDIVBRZNQMJC-UHFFFAOYSA-N 254.0259 58.3 3 254.0444_91.5 0 0 0 0 1676493.9 588312.1 0 0 0 0 609760.4 290653.2 914539.1 1789619.4 495130.3 0 291601.3 543975.1 429088.6 0 0 568454.5 0 679061.8 535472.7 0 0 0 654695.6 1456747.6 0 0 354124 0 1623071.1 593462.4 368639.4 0 0 309707 1463686.9 0 0 1321097.6 498392.9 565127.7 683427.3 585533.4 0 0 1024477.3 412656.5 0 0 0 545002.3 0 558454.3 594237 0 0 711004.9 573466.1 490669.3 767937.3 0 0 0 1223805.9 0 557112.8 386678.3 785297 0 0 0 0 1267402.2 0 447853.8 0 0 0 962654.5 560348.7 0 0 2614734.7 0 619140.4 0 0 351608.3 0 1116623.5 0 537526 0 0 514339.8 1206160.7 0 0 0 0 0 0 706923.2 0 0 0 0 0 0 0 0 0 0 408433.9 0 0 0 0 0 0 0 0 0 0 0 0 556161.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1539019.1 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 963489.8 0 0 0 0 0 0 0 0 0 0 969929.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 742547.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398279.7 0 0 0 0 0 0 0 0 0 0 254.0444_91.5 C04110;C18078 35-Dihydroxy-14-naphthoquinone;Ayapin M+ACN+Na;M+ACN+Na Multiple NA;NA 254.0444 91.5 4;4 254.2479_20 0 170667369.4 270870.4 256601.8 664230.7 268426.8 294478.1 186006.9 138866.8 773933 295354.3 318755.8 306410.8 1229843.4 299097.9 239792.1 248715.7 694788.2 280292.1 539683.5 224370.9 170732.4 250356.9 146860.2 85788 127416.9 124336.9 96870.9 230754 214132.5 368837.5 472943.6 139071.1 277628.6 301836.1 219990.7 303832.7 372679.1 211914.7 368851 7075181.8 201385.6 235576.8 315889.7 48944.9 269511.4 94790.8 462245.6 124155.6 86177 222286689 175756082.2 0 0 0 0 0 0 1628658.6 0 0 0 0 0 0 0 0 0 1727862 0 0 0 0 0 0 0 0 0 0 0 453140.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208051492.7 271369705.9 1269418.8 1183677.9 1290320.5 1166291.2 1137511.7 1065328.7 1556527.2 1363092 1103782.6 1114465.5 1167904.9 1043848.6 1132593.5 1084427.9 1081456.5 1087542.4 1145706.8 1128065.6 1283778.5 1089549.2 1099737 1651987.4 1109158.6 1070792.3 1339351.2 1125330.4 1256898.1 1069302.4 1067427.4 1105958.5 1105350.2 1344304.7 1156502 1154055.7 1055279.4 1194681.6 1233616.3 1157969.1 1068033.7 1078279.2 1981472.6 1177242.9 1157769.5 1108275.9 1149624.4 1102717.6 1159550.6 112931478.9 182452424.8 0 16126.9 0 180413 29557.5 347827 252489.3 77531.7 0 127184.2 0 0 35338.7 0 0 40858.8 0 54061.5 2451267.9 0 0 0 0 0 0 12862.5 0 0 66817.7 1202598.5 166187.2 0 115064.2 16822.4 559.7 121230.6 4422.6 0 0 0 61702.5 0 169370.8 0 5192.8 8577.9 0 0 216988312.2 196877806.6 0 0 0 0 78357.2 0 0 0 0 0 487334.2 0 144859.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1246731.9 557901.6 0 0 0 0 215448.7 0 0 0 0 0 0 0 198644467.5 0 254.2479_20 - - - - - 254.2479 20 4 254.8154_58.3 0 28676924.1 9742750.9 7826232 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12739428.2 11589063 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11631280.7 12646088 31865061.4 29968034.6 12887938.8 13406612.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12390615.6 11726857.6 0 0 0 0 0 2789031.9 0 0 0 0 0 0 0 0 0 0 4549832.8 0 0 0 0 13719763.7 13267576.8 32301973.4 30863021.5 13687127.4 12930673.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12438580.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12141512.1 10121536 34873695.6 30753839.4 14097307 16478780.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13797737 17458778.2 0 0 0 0 0 0 2119316.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11460112.5 6458105.1 32215854.2 34210528.4 16120022.5 14563664.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13245157.9 13302718.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14255570.3 13648484 31550621.5 0 254.8154_58.3 - - - - - 254.8154 58.3 4 254.8238_56 224179256.6 140936321.2 176317404.2 173871669.9 240166982.8 263839498.7 269789985.8 254579791.9 267267475.9 249959330.2 286135080.1 256316918.3 257135874.6 255199656.7 262317597 256027806.4 250630109.8 255982829 269546233.6 258610268.1 261286247.5 262971362.1 255644174 279698240 271248313.8 184995301.8 179587752 228545859.3 280198346.8 290092028.2 260187628.6 265101778.2 268826412.4 249605803.2 302539432.1 254506293.3 263279680 266201370.9 258648189.6 252466058.2 284004931.1 255361492.3 264220693.4 244068393.4 247787425.4 284656143.4 257041593.6 233572203.9 173872795.3 172340306.2 151950784.3 169363104.1 206395240.2 206579946.1 254671235.3 265023655.3 247110858.3 247430795.4 281752985.7 261029232.4 277677622 294765220.1 274592021.5 251499500.8 280596232.4 308471851.9 263919973.7 248776408 287425468.3 290855497.5 265395572.4 244058295.1 243098890.4 272868284.1 194168738.3 202929319.1 261662881.2 271561448.7 253863696.7 272626022.5 256281535.3 289158896.9 342509552.5 243327335.6 259232499.4 239800458.9 243724186.6 255270018.9 252676758.3 222491780.1 281360606.5 239891440.5 200606488.4 272772774.8 247095538.8 247869923.6 243012109.5 169958572.5 170729017.7 157384901.7 164549521 184616354.6 182922736.3 276378059.7 260369804.8 255933014.7 272624786.9 236636588.2 258720524.4 281289744.5 275610765 258069781.4 265148759 251611089.9 273270237.7 232848388.6 260319444.7 239032163.8 239048093.8 241067250.5 237894735.6 267982796.2 244279893.8 176588321.3 261233235.7 237234045 401586966.2 238810926.5 241570346.6 238972930.8 241162739.9 237778716.9 270930207.3 258147101.9 232863216.8 253903396.4 248636733.6 345903761.5 248106169 244743799.9 251857962.6 250314923.9 244728277.7 231438644.8 266335159.9 301478722.8 232199595.4 235262616 198380924.8 158373446.6 220546354.8 115444901.3 235829908.3 240709878.9 249643871 267047874.9 242466007.1 230619192.6 209819343.8 278508629.9 248159622.7 247838043.1 258106562.7 258668572.4 289376887 331922777.9 257590700.5 254378443.5 271947072.6 268190218.6 259097826.3 271565069.7 271771137.4 216121608.7 143036219 263170578.2 267360074.5 270092404.4 262840354.5 272589591.7 273188196.8 252256509 237334001.4 251910108.6 238822213.7 247482853.8 264596409.8 231714340.6 259506080.8 246451563.7 240330300.7 250577046.4 234101899.6 241484655.6 260399066.2 261822269.2 252472323.8 245455544.6 152642416.6 173745837.6 181864203.2 180818668.1 260767457.7 277819686.8 269065053.3 269082948.6 277069434.8 278716322.8 262928700.1 254185547.9 265992687 269759417.9 253357048.4 267776562.7 259225650.5 274714616.3 258654413.5 263093852.1 241888271.7 259565150.6 255677169.2 266023744.1 198294985.1 194682583.7 259657166.5 262335453 276743438.5 260749744.6 241160755.6 253791747.4 252880392.3 210376352.9 241891069.1 237762455 388949742.8 237897725.5 237811836.2 258023266.5 253500153.9 252112091.7 253992336.4 257034811.9 243088453.7 184902367.8 179892603 156842771.1 243964502.5 254.8238_56 - - - - - 254.8238 56 4 254.9489_294.3 944763.6 0 891113.9 1050772.4 2346187.3 2417116.9 2517560.2 2433790.2 2602147.4 2174858.9 2470980.1 2110537.6 1936248.8 2216518.6 1488474.4 1460620.5 1610474 1934314.9 1900364.2 1916040.2 1781666.6 1586052.5 1545994.9 1894905.8 1516773.6 0 0 1093776.8 1154846.7 1320344.4 1574778.7 1446002.3 1744167.4 1615188.8 1459130.8 1353449.4 868976.7 1744012.7 1469462 1360688.4 1379476.3 1066823.6 1172202 1332488.4 1290048.4 1313528.6 487955.4 1038217.4 822360.4 0 0 0 0 0 0 1749700.7 2052886.6 1476628.2 1527274.3 2539475.7 641112.4 1331914.2 1679251 1177107.3 0 0 706097.7 722639.5 2294756.2 1496021.1 1699044.5 1810012.6 1889708.8 1224547.4 0 0 0 0 1230124 1676240.8 1588912.7 1946084.2 0 1143348.2 1415420.7 664494 1717999.9 888532.1 657096 1174290.3 961153.9 1141951.6 1912500.2 769296.3 828293.4 1120974.4 941280.2 0 0 0 0 0 0 0 0 1898149.6 0 1678380.4 1230099.3 1085118.4 0 1308829.5 705113.7 1819293 1651303.8 770548.1 1252346.2 868941 1100368.2 1386892.2 818655.2 1365390.5 637241.3 0 0 1224798.4 1405496.2 1115858.3 1749868.9 423848.9 2007007.2 702928.8 1031857.1 1134565.5 1885795.8 1286204 1194669.8 2617364.6 2180975.1 1407682.7 1843585.9 2052067.4 1566197.2 887491.2 0 1758242.6 0 0 0 0 0 0 0 0 881051.5 1748157 1080794 1633472.4 1250522 1057018.1 0 1640040.6 0 1027836.9 1343417.4 1415068.6 1696012.5 1655831.3 0 2166804.9 1246763.8 1279517.6 1416760.9 0 18196.9 0 0 0 0 0 1531353 1088381.6 1839019.7 0 0 0 752876.7 1164393.9 0 1377804 1611019.3 1255943.9 1701585.9 2089014.4 0 0 0 0 0 0 0 0 0 0 1339527 1252409.8 0 0 0 1359706.7 733380.7 1549927.6 0 0 1390247.8 830265.2 784409.2 2033703.5 1535202.2 0 0 0 0 0 0 0 0 0 0 950528.1 0 1778684.8 0 0 1886439.5 1288765.2 0 1666839.5 0 0 1311425.2 1374547.2 0 0 0 0 0 254.9489_294.3 - - - - - 254.9489 294.3 4 254.9864_98.2 11453566.4 30683716.5 20948468 21919393.5 5801328.7 3797976.8 4652909.5 3481648.8 4464386.8 3398034.4 3709563.8 3644710.6 1719872.3 2669683 4573719.4 2920341.1 4363892.2 5247860.9 4368735.2 3516026.7 4019233.4 3638101.6 2579763.1 5094213.6 2721747.6 26040254.7 27792280.7 1206759.3 5097899.5 3085620.1 4029950.7 3201966.5 5426811.5 4518211.7 8875156.3 4346005.2 4832835.7 4430904.4 4734456.9 3018427 5235952.1 5420847.7 5799311.2 3851020.8 5502018.5 7158669.6 7185022.3 4724931.1 17736896.9 15344823.6 39762706.7 50498090.7 25868231.1 25461408 3979080.1 4346918.5 4955028.8 5593785.9 4117802.9 4116090.9 6057875.7 4639083.5 5331949.5 4599439.8 7124969.1 5563141.1 4490881.5 3727618.1 4507099.5 6173166.8 3471610.2 3744163.8 4486992.7 4627488.4 30831270.8 24961679.2 4456030.3 6393152.7 4746941.7 4774520.1 4538167.1 6864681.1 8081307.7 5809401 4229161.3 4767544.5 4190850 4713731.8 4578088.3 3443391.7 4974234.3 3788696.5 2795383.7 3900248.2 5358462.8 4942861.9 4139195.6 14542673.8 15041871 26606993.8 42699720.2 22597267.7 22977434.8 4540970.4 3780564.2 3172682.7 4434287.7 3388745.1 4705005.9 5865943.6 5882241.9 6812708.1 6062478.3 4632209.2 6289375.6 3933513.3 3859605.6 2937839.1 3735802.8 3579223 4774899.9 5292431 4276214.4 20352690.5 5658476.6 3991391.7 7885413.6 4933482.2 3846010.5 4592906.3 2106785.8 3636661.7 4226965 5456867.4 1812708.7 3120726.8 3862515.5 0 3979932.1 5479898 5288576.3 3871286.9 5293585.7 3435598.2 5721389.1 8393245.9 37295032.6 29101588 17507852.6 17652421.4 20464524.5 966445.7 2376287.2 1873327.4 3529630.6 1770445 2222488.1 4670665.9 2268877.1 2280552.7 4675422.4 4990127.3 2703110.4 2864517.7 3416276.6 10932925.7 2846467.8 3895409.4 8115177.5 5600528.8 5276535.9 7315503.9 3877348.3 30391273.6 4076637.8 4372719.2 6455607.9 6178311.9 6964149.6 8633028.1 8126508.3 6691796.3 3299471.1 5363106.5 5124696.2 4915866.9 6144373.7 3296402.9 9073603.6 4365283.1 5838408.2 5432701.8 4817477.5 5744204.3 4601787.5 6547340.2 32247622.7 27114866.9 35688954.9 39700215.5 23111712.3 22619783 5232997.7 5245537.8 6124261.2 6597872.3 4608136.3 4640847.4 4950223.8 2538201.9 5137753.2 5478600.4 0 4754926.9 4707788.2 6124403.1 4282519.2 6234606.1 2570299.1 4002860.6 5271982.2 5341515.8 37692147.7 30891129.9 5693256.3 5171298.6 5410810.8 4654733.6 3661435.9 4005578.9 4211794.2 1703924.6 3251649 3751975.4 8533625.7 2317875.4 5064615.2 7049549.6 4038096.8 2682675.9 3509626.3 2375633.9 3966612.3 9973598.5 8550514.6 13949123.9 12671460.1 254.9864_98.2 - - - - - 254.9864 98.2 4 254.9996_71.7 5302783.7 990996.9 1676512.7 1739307 4205876.9 2489767.8 2537480.9 1788695 2341854 2305691.1 1732278 2550830.4 3253399.5 2599153.5 2449711.4 2161198.3 2291766.2 2149225.1 1599035 2590131 2414485.7 2551616.4 2647783.5 2142005.9 2592182.3 1209109.4 1132753.3 1995784.8 3590998 1688326.3 2327064.6 2268345 1457644.3 2184253.6 2785693.2 1585386.2 1866680.8 2621094.8 1958043 2566148.2 4390240.2 2166831 2431884.7 4493608.7 4537470.2 4515147 5195967.2 3809437.6 1293594.5 0 1558881.1 0 0 626544.4 3207158.6 3287895.7 2586065.7 2765965.8 3995233 2545871 2785238.1 1073546.5 4078343 3280224.7 2769919.6 3565176.2 2892667.6 3035039.2 3705862.1 4367390.2 932854.7 3104327.5 3075630.4 3191388.8 793406.1 900961.8 4126934.4 4228208.4 2897237.1 3456154.8 2493068.3 4433307.6 4763590 2976958.4 3133799.4 2608286.6 2642858.3 2574232.5 2831542.6 2242467.1 2767977.5 2209448.8 1560466.8 2480553.3 2868590.7 2665251.1 2938009.4 829233.9 803822.6 730158.7 0 627675.4 654076.8 2720271.4 3564297.9 3084205.5 3493491.9 3249497.9 3516077.9 3109963.4 4002791.5 3527842.5 3759669.3 3529946 2328630.5 3221675.4 2391134.2 1419239.9 2438261.3 2226242.3 2236881 1723392.9 2035123.5 812109.1 3361412.2 2543461.5 2273561.6 2587407.3 1695378.9 2270843.1 2855757.2 1563079.3 2975671.1 2744929.3 3279037.4 1743022.9 2426496.6 0 2231754.2 6012896.9 3843012.7 2496899.5 3730534.7 3268954.5 3276629.2 3621596.4 836784 952792.2 0 0 840557.5 397234.1 1625486.5 1413880.1 4053934.6 1063240.8 1945433.9 1944958.2 2007910.9 3510881.8 2311088.2 3228498.6 2293565.2 2064777 1748788.2 4857227.9 3106479.9 2775303.3 1350778.3 2774437.7 3195176.2 3095835.2 2658585.1 807752.5 545718.4 2907410.1 2916129.7 3489715.9 2799735.1 4698969.7 2603296.8 3494983.2 2570445 3382518.8 2410725.9 2538965.7 3634578.1 2864408.1 4052238 3433484.1 3023390.2 2799523 3002064.4 1925466.4 2836085.2 3242123.9 1580055.6 0 700760.8 0 0 668517.1 3060880.5 3024824.7 3543910.8 3419306.9 4066927.4 3255062.4 3460715.2 2799044.6 3342845.3 3711718 2375129.7 4256043.2 2990939.6 3672555.9 3475086.5 2947267.3 3353029.6 3037067.1 3403019.8 3087360.7 643105.2 719845.5 4154117.8 3095780.1 2663775.5 2912895.7 3093216.4 3462617.2 2340012.3 1781186.6 2403520.4 2600823 0 2682184 2261373.4 2279422.4 1576368 2176523.2 2605310.8 1766222.8 2803706.8 535737.9 444381.7 186746.4 2403651.7 254.9996_71.7 C00081;C01348 ITP;Inosine 5-triphosphate;Inosine triphosphate;Inosine tripolyphosphate;dXTP M+2H;M+2H Multiple InChIKey=HAEJPQIATWHALX-KQYNXXCUSA-N;NA 254.9996 71.7 4;4 255.0468_162.6 722282.6 0 0 0 935874.5 880854.2 700295.2 1480730 951556.9 870627.1 0 635753.1 835857.3 606389 672813.3 0 611112.9 825532.3 0 953288.8 744651.6 803487.7 699344.6 0 813759.4 0 0 1431873 1157138 0 813184.2 578641.6 0 594178 822526 0 0 1899993.7 5475298.3 588528 2704512.4 790544.7 865114.1 683883.2 532584.2 869847.2 1026239.8 949475.6 0 0 0 2275017.2 0 4676155 442689.1 1033375.7 679000.1 378888.7 369484.1 838177.7 296635.6 0 1372124.3 724254.7 781371.8 667983.9 855360.2 778216.7 529532.8 1031811.6 0 0 768369.7 1231570.9 2649450.7 1914885.8 537259.7 369196.3 829525.3 719220.6 0 742513.2 825108.6 996355.8 1071091.1 733657.2 531090.3 870958.3 544545.3 552619.7 0 0 348507.9 1986084.9 2978276.8 596550.4 656625.7 0 0 812304.8 891592.9 0 0 700749.3 598620.2 469183 657484 500255 0 538641.7 660369.5 0 643524 0 0 1834904.3 0 0 527152.4 340890.8 2408046.8 0 0 0 0 0 517355.7 449534.9 0 1253494.2 0 0 0 237859.6 0 850215.8 0 842130.8 0 4124189.2 0 558111.3 1112917.3 2122908.1 1187670.3 0 0 0 2166664.8 0 0 0 0 0 0 0 0 0 699572.4 0 0 0 0 0 0 447394.6 3234625.5 0 0 0 0 1879697.4 1575868.7 0 0 0 0 400444.9 0 0 0 353781.5 0 1083613.1 1007686.9 0 816904.1 0 732032.6 0 0 0 595831.4 493312.7 759160.3 0 2759842 0 0 865986.1 0 0 1289751.3 0 1156413.3 405087.8 211093.8 1689435.4 891557.6 0 1490380.2 0 809185.3 552188.5 0 747010.6 495705.3 363653.5 0 607357.1 432063.8 667370 0 0 1479445.9 0 0 3142721.5 0 765312.1 817516.2 747117.5 0 3469946.1 0 0 0 0 0 0 1162920.9 906063.4 189495.9 0 0 862644.4 0 255.0468_162.6 C08275 L-Djenkolic acid;Djenkolic acid M+H Unique NA 255.0468 162.6 3 255.0633_63 11173765.4 25532898.8 20279511.4 22791554.1 11694321.4 9606600.6 12312291.9 10698267 8112573.9 7328680.4 10278316.3 8281807.2 10640531.7 9322441.2 8715704 11351922.8 7578208.6 9102622.1 8178322.2 8266796.1 8519515.6 6675005.6 8818235.5 9383912.6 11537446.1 5698766.4 18765595.3 8399801.2 7714210.7 9415182 8147946.5 8869360.3 7709734 8444118.3 7750363.5 8306417.6 7212356.9 7769223.9 7545320.7 8793856.9 8269003.9 7376935.5 10320281.1 9609288 10986667.8 8970915 12457687 12599645.9 8729355.1 13783796.9 25546268.2 29423016.5 23283621.6 16278174.5 8177147.3 8881336.7 9589851 10706866.5 8882877 10855366.4 8117327.2 8001257.9 10164780.1 7882823.9 9381561.2 13494065.6 7686118.7 10374669.4 10039924.2 9858509 8067730 7303379 8835332.6 7905245.5 15475595.1 14004611.6 8348360.1 10442905 9949551.4 8231098.3 8124262.4 10550447.4 9553929.6 7839772.9 8357319.4 7064554.6 7210630.3 8552536.1 7433000.2 7416079.6 6017924.6 6886577.1 7360153.2 9975172.4 10307458.1 7487258 9292952.5 15824434.2 17704315.2 18334123.4 21438673 17604348.6 25947190.5 7492197.1 9721277.2 8809070.5 8749369.8 10157180.8 9705388.1 9213570.3 10653034.2 10041911.1 12757994 9655503.3 9843858.7 6618454.8 8135309.1 11035122.9 8828414.5 7077795.3 9127706.5 6460015.8 6567787.2 16687989.2 10827914.2 10285576.3 7987129.9 9525597.2 4028856.3 6838834 9665194.5 4213815.3 2061043.4 8513411.8 8268753.8 5194092.9 5351708.2 13299955.8 9092638.5 9945383.1 11073364.7 6849206.4 10844557.5 6867490.2 10522151.6 10643806.1 9768104.5 21694715.6 11443284.4 12755714 20417592.1 18519328.1 3884558.7 3439076 8148088.5 7226870.6 8233388.6 11269936.1 10076419.8 7497510.8 5640925.5 9818276.2 11181308.6 10509174.2 4815782.7 6778333.7 7154680.6 6827660.7 9998949.3 6804307.3 10922240.8 11486558 9868779.2 22937473.2 13457654.5 7813987.8 6530940.8 5561043 11388426.4 8198656.6 10575292.4 10760052.4 7304290 13358855.8 5373736.2 11526421.7 12016570 9891916.4 8437878.6 6498859 6075686 9716349.6 9220484.9 6269737.5 4986139.5 7681134.4 21344450.6 11160647.8 15737953 15213492.2 22067873.1 14903591.1 7304951 8597778 12223134.9 9909271.3 8336057.6 5808944 8203781.3 6418589.3 7970154.8 6013544.2 6950693.6 10573288 12213957.3 4916111.4 8840712.4 11947484.8 8774599.2 8004938.1 13132453.2 5249651.5 20884754.3 12560089.5 13323347.4 8200558.4 5071840 8544243.2 12122967.6 7158558.7 4907877.3 9285544.2 7727391.2 10397465.5 4514898.2 8030963.9 7842668.4 4247452.1 5841974.5 8376957.1 2765724.6 10296990.4 10268594.4 16678884.9 17082781 9870562.7 17170972.2 255.0633_63 C05844;C08644;C10028;C10121;C10200;C10208;C10291;C10315;C10327;C10329;C10402;C12123;C14344 5-L-Glutamyl-taurine;5-Glutamyl-taurine;Glutaurine;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 M+H;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=WGXUDTHMEITUBO-YFKPBYRVSA-N;InChIKey=KEZLDSPIRVZOKZ-AUWJEWJLSA-N;InChIKey=RTIXKCRFFJGDFG-UHFFFAOYSA-N;NA;NA;InChIKey=ZQSIJRDFPHDXIC-UHFFFAOYSA-N;NA;InChIKey=LQGUBLBATBMXHT-UHFFFAOYSA-N;NA;NA;NA;NA;NA 255.0633 63 3;3;3;3;3;3;3;3;3;3;3;3;3 255.0642_178.1 1049498 3974425.4 1518718.9 1041852.5 812268.8 1164491 1251537.8 897625.3 1258594 224187.7 10119923.7 0 239865.8 658129.5 966543.5 1184977.8 1271028.8 2119562.5 7573412.4 882726.9 423231.4 848730.1 211179.9 5840647.2 0 1742792.6 1158698.7 5355094 164126.8 9121182.3 392141.1 957027.2 6033859.2 0 610741.5 4741382.8 3020146.8 0 890120 0 197978.6 936749.4 0 0 0 10249.1 63111.7 0 953731.7 761450.3 3448340.5 5798845.2 1212586.4 2033440.8 1013048.7 987763.6 927583.2 767697.6 629076.5 922753 1098445.3 13960170.5 936111 754475.6 429346.4 520306.3 591028.6 797896.6 720680.3 386681.4 8787882.3 750649.3 949571.6 728477.2 618602.2 817429.9 719300 772081.3 529269.1 670634.7 7386868.7 446273.5 483803.7 445454.8 845844.6 364361.8 596082.8 423959 389634.8 1050619.2 451859.7 3186132.5 1044584.3 493422.5 283682.3 471361.9 826324.6 627369.1 1718347.5 4858172.3 4727591.2 1526154.7 688951.6 812428.3 306647.6 234424.9 291255.9 502481.3 280729.1 323070.7 251873.3 249729.3 254862.6 219593.4 9368373.5 310151 4557927.6 3254761.3 397040.9 216449.7 247746.9 5752063.4 282941.5 913427.9 591938.6 321530.4 618213.3 649812 4894861.6 264708.3 654079.5 9263744.4 445017.8 531488.1 471049.2 7271289.8 493613 1497813.2 383303.3 330485.7 684142.5 426184.4 482944.2 535482.8 573337.8 278861.8 761545.2 854696.4 8504238.8 5372418.1 1945048.1 1518063.1 618989.7 3120814.5 504740.7 266271.6 653051.9 555307.6 749934.5 171378.2 226142.1 466991.5 4856150 968128.4 3708264.4 616571.4 536415.1 381411.1 5628312.4 158484.5 18016.2 384570.3 969097.6 748377.5 1698525.9 3257270.1 11549223.1 559951.8 749956.7 274340.1 9425683.3 441405.3 245419 476970.2 504212.1 151567.8 509247 1353418.5 263068.5 447223.6 358410.4 528463.3 599617.3 495561.9 398731.9 549779.9 460074 533132.3 4113148.5 3694641 1082212.5 1501577.3 651375.7 600641.1 866727.7 495065.6 646758.7 657382.9 625616.6 10607690.9 544222.5 645338.9 909068.3 669431.6 778135.4 710219.6 472554.7 618211.1 606059 651894.4 695707 610664.7 1199164.6 616239.3 950208.2 534923.8 8380376.5 589747.7 619766.1 549337.5 648578.6 678379.6 858029.6 632036.8 1278177.1 785477.8 597073.4 499897.2 10714708.4 456016.9 726046.6 711841.5 459364.7 1113931.8 806589.1 5645710 534480.8 255.0642_178.1 C05844;C08644;C10028;C10121;C10200;C10208;C10291;C10315;C10327;C10329;C10402;C12123;C14344 5-L-Glutamyl-taurine;5-Glutamyl-taurine;Glutaurine;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 M+H;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=WGXUDTHMEITUBO-YFKPBYRVSA-N;InChIKey=KEZLDSPIRVZOKZ-AUWJEWJLSA-N;InChIKey=RTIXKCRFFJGDFG-UHFFFAOYSA-N;NA;NA;InChIKey=ZQSIJRDFPHDXIC-UHFFFAOYSA-N;NA;InChIKey=LQGUBLBATBMXHT-UHFFFAOYSA-N;NA;NA;NA;NA;NA 255.0642 178.1 3;3;3;3;3;3;3;3;3;3;3;3;3 255.0765_81.8 643296.3 404656.5 131372 649583.1 294988.9 689887.8 2178784.6 5146636.7 1339716 434753.8 1144672.7 1833578.8 747920.1 906362.6 698786.5 2195908.7 611963.7 1068965.7 1673321.6 985236.1 492512.9 3397393.7 327580.2 575959.8 1264231.7 683507.7 727548.7 1648812 2387413.6 2115678.4 1329065.9 2931702.9 1369282.1 211500.6 1226074.4 1885572.1 721579.5 1942097.2 889632 432834.5 166030.3 918705.9 208225.1 0 1343138.3 1662810.4 0 1362140.3 662028.7 448055.5 221425.1 1605152.4 427028 642780 567059.8 796654.1 4116517.8 911128.9 1307713.7 686257 1767990.3 2094857.9 0 2437398 2964211.3 2877648.6 5288651.2 489020.8 1125166.1 1100216.2 903035.2 981371.9 830021.3 1080670.4 520996.1 824147.3 627111.8 529032.6 1127706.6 1442464.5 982423.8 547124.4 0 183598.3 1492701 433026.2 790208.1 755059.8 743535.4 611829.3 214392.4 389221 1259954.3 3721158.4 943983.5 522687.5 622685.2 471594.6 478944.8 604046.3 553633.9 572210.6 936092.9 1884395.7 1184989.3 668115 3185506.3 455258.5 1458281.9 5504773.7 3746756.5 2922019.8 996493.6 517735.1 1516867 612363.7 890863.6 272353.5 554086 589118.2 2485599.9 961627.2 654022.3 587694.9 467165.5 1011807.9 954867.9 2920573.1 355275 2667465 335027.1 633543.4 542932.2 692393.6 961049.2 706082.6 399226.3 0 670052 857390.5 722203.8 861336.5 857495.2 1718374.8 849493.9 250919.7 773321.2 734970.2 881104.9 936621.9 1183588.7 466116.9 433755.2 574613.6 607561.6 656706.8 578365.4 541244.5 546690.6 5510475.8 1236902.6 1368358.6 523046.4 816209.5 962599.1 899801.8 1559926.1 450586.3 926299.1 2784769.5 590843.9 417328.7 1195706.2 1652330.7 1007507 414357.2 841661.2 363096.7 771080.2 758136.5 1735785.8 646649.1 600292.9 739438.3 4569188.7 499502.9 651829.7 1214059.9 635877.3 632809.7 3998949.7 550625.9 1088282.8 753603.6 978452.2 619607.3 850869 873189 902632.1 729550.8 753592.4 1217774.6 660129.7 386203.6 814283.9 617962.7 6501501.4 2554280.1 442790 0 822102.3 1008264.2 2921575.4 1540709.7 1717024.7 752716.9 922968.9 653242.8 610475.8 1086867.2 533186.7 413063.7 790529 656090 773145.9 481022.2 1243071.7 599675.1 319691.3 900383.3 622192.2 1120757.8 507093.4 3085542.6 0 1093543.5 692972.3 908660.6 1337143.9 1147509.9 2323934 814109.7 340274.1 1129650.6 663003.5 629273.2 1016933.9 255.0765_81.8 C00093;C00623;C02712;C02979;C03189;C03414;C05079;C05526;C07434;C09696;C14679;C18259;C18878;C19516 sn-Glycerol 3-phosphate;Glycerophosphoric acid;D-Glycerol 1-phosphate;sn-Glycerol 1-phosphate;sn-Gro-1-P;L-Glycerol 1-phosphate;N-Acetylmethionine;N-Acetyl-L-methionine;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;N2-Malonyl-D-tryptophan;Nalidixic acid;S-Glutathionyl-L-cysteine;Phenobarbital;Lactaroviolin;p-Methoxystilbene;1-(p-Methoxyphenyl)-2-phenylethene;1-Methoxypyrene;Oxabetrinil;Pyrido34-cpsoralen M+2ACN+H;M+2ACN+H;M+ACN+Na;M+2ACN+H;M+2ACN+H;M+H-2H2O;M+Na;M+2ACN+2H;M+Na;M+2Na-H;M+2Na-H;M+Na;M+Na;M+NH4 Multiple InChIKey=AWUCVROLDVIAJX-GSVOUGTGSA-N;NA;InChIKey=XUYPXLNMDZIRQH-UHFFFAOYSA-N;InChIKey=DHCLVCXQIBBOPH-UHFFFAOYSA-N;NA;NA;InChIKey=MHWLWQUZZRMNGJ-UHFFFAOYSA-N;NA;NA;InChIKey=PUEUPUYRYIOTKZ-UHFFFAOYSA-N;NA;NA;NA;NA 255.0765 81.8 4;4;4;4;4;4;4;4;4;4;4;4;4;4 255.0833_81.6 0 0 1533530.6 0 0 0 0 566372.9 0 0 0 276844.3 911605.7 288043.5 0 307045.8 0 486420.7 2379342 0 0 0 0 409030.8 601673.4 0 0 0 0 0 759429.7 0 2270454.1 0 0 0 0 0 0 0 0 0 271315.7 278907.7 0 0 0 269251.8 0 0 0 0 0 0 127526.6 483555.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 787949.8 0 0 0 0 0 0 0 818444.8 0 135305.1 0 0 0 0 0 0 121666.6 0 132922.1 973652.1 1796943.1 0 0 0 0 0 0 0 0 0 0 0 0 0 1205944.1 1437131.6 337816.6 0 0 0 0 0 1061127.1 0 2497763.1 0 273965.3 0 0 1504399.2 750781.8 1098658.9 0 237085.2 0 1208542 767889.1 0 1648926.6 0 0 0 849767.7 0 0 122232.1 514084.4 395173 0 0 212842.9 0 0 0 2198183 0 0 0 2179258.9 0 0 0 0 0 0 0 0 898090.7 0 896384 0 0 527995.4 0 0 0 1634581.9 0 0 0 0 0 0 0 0 0 1499104.6 0 2136102 0 1500543.2 0 0 1190183 580450.6 0 82182.2 2160998.9 858552.6 567867.5 0 0 730361.3 0 0 198046.7 0 0 0 0 1579695.8 0 0 0 0 0 0 0 0 0 0 887146.2 1675260.3 0 2507208.3 1257911.7 0 0 674962.5 0 0 0 864482.5 0 0 1451528.1 0 1215944.7 1808683.2 0 0 0 0 0 1027988.1 0 0 0 278046.3 991625.5 237094.7 0 0 0 0 255.0833_81.6 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+H Unique InChIKey=CCTIOCVIZPCTGO-UHFFFAOYNA-N 255.0833 81.6 3 255.1591_109.2 1099586.3 2072691.7 832528.8 1353359.4 1581519.9 1634191.6 1386624.3 1518165.3 1522950.6 1160231 966472 1646763.2 1251253.5 1177387.1 1516166 1434862.7 1745694 1578543.9 1104929.1 1214397.1 1312291.9 714880.7 1542245 1703863.1 667865.8 1140247.2 900972.8 1139874.7 859290.6 1020011.4 1266352.2 1448724.2 609580 1499323.9 1018282.7 1746194.2 1306274.4 1515159.2 1128308.5 1181222 1328454.6 1332608.5 739709.5 928157.9 1402154.8 1053579.8 1576600.2 1145074.6 2096714.6 941623.5 1714107.3 924939.8 1818139.8 2182269.1 1377200.6 1049613.4 1101716.5 1641622.1 927002.6 1351512 1040793.4 1451203.5 744794.7 1067948.9 1154086.6 1168559.9 1547362.6 1150564.1 889002.6 1613716.4 1299635.2 1397147.9 1229912.5 933593 1188604.3 2579841.6 1061651.1 1072229.4 998406.9 1435530.7 806115.6 1095863.4 1074528.6 1315046.8 1421159.6 1122511.4 1404418.6 1183890.7 1512035.4 1123521.4 1008483.7 1767927.6 1189548.7 888450.5 1508739.4 1304141.1 1513746.2 836601.7 1362426.9 1503396.1 769456.6 532271.4 1275028.9 1396189 1147648.6 746944.6 1199953.5 1224704.3 1325374.6 940351.9 967593.5 1531656.3 935269.8 1410564.3 1487618.4 1415171.4 1477362.8 1299024.4 1395194.2 1424560.2 1135152.4 1504121.2 1836336 584669.7 1464501.5 1674944.8 801108.6 1241487.7 1614265.4 1551143.9 1619487.1 832829.2 1334478.2 1343222.1 1836628.1 1604529 1713529 1050304.2 1389854.5 1821060.1 1274928.2 1300114.3 1576832.6 1306968 1422953.6 1143443.6 385144.8 677162.6 1290060.6 1182387.4 861525.8 952414.8 1315710.4 998221.2 1085506.2 1504298.8 1259471.9 1493142.3 1315109.5 1018184.1 847241.7 1535227.4 1299848.6 1081637 1034678.4 1436810.9 1680481.2 1505521 1712713.3 1760501.5 1088312.9 984979.8 1600498.3 968282.6 742817.1 1619369.7 1172045.1 1035467.6 843671.4 603386.7 1529298.6 1614558.6 1713521.4 1700695.5 1981068.3 1869633.1 1575723 1667533.7 1462842.8 1650009.2 1786930.4 1485657.9 1592894 796088.7 1484769.6 1833386.9 1023083.1 1250482.6 1253190.9 1592478.7 1419120.2 472786.3 1678081.3 1198804.3 1206035.4 1181455.3 750677.2 1260624.9 1458981.7 1058902.2 1615474.4 1748195.2 1038290.2 1239156.5 1100326.6 1315632.2 1608146.2 1586140.7 1346745.4 1513448.8 1294805.4 1450492.7 823473.2 1090950.8 1554793.3 1299711.7 1686972.3 1626334.5 1636851.4 1636504.7 1181803.2 1476421.2 822445.4 1692150.8 942924.8 1666933.7 309222.8 928624.2 1570054.3 1325527.5 1116480.7 1729485.8 1795225.4 851723.3 1429163.6 1756449.6 1507045.9 255.1591_109.2 C18579 Ferimzone;(Z)-Ferimzone M+H Multiple NA 255.1591 109.2 3 255.1591_185.1 2518590.2 3175241.9 1128353.9 2348723 3637465.9 2910233.8 2077666.4 2455737.5 2319412.2 1355623.6 1337930.6 2395484.6 1744551.6 2421373.1 3035671.5 2437088.2 2722159.5 2075358.2 1785047.6 2113054.1 3624807.9 2300830.2 2731604.1 1034112.9 1541611.3 3252969.9 1563551.4 2115067.8 1957194.1 2851338.2 2127205.1 2459506.6 1396565.7 2253782 3185984.2 1838130.4 2148211.6 1472559.2 1493019.6 2795196.4 2250510.7 2770854 2095402.3 2541589 1785602.5 2952459 2036485.4 2598839 1705212.5 2917111.2 3096936.9 1914885.7 2366321.4 2626029.4 2079148.6 3105840.1 2180056.9 2020732.6 1776711.7 2088217.9 3129290.4 2575934.6 2293124.9 1179533.3 2704687.5 2241348.1 2263448.1 1179911 1935278.8 712685.6 2649395 1206092.4 2182717 1997523.4 2536035.8 0 2318472.2 1624370.8 3371296.5 2373775.7 2885280.9 2356257.1 2425183.6 1687855.7 1599625.5 1942754.4 3316888.3 2273514.6 2389385.2 2874723.3 2545390.4 2448654.2 897927.4 2732503.8 2593487.4 1716100.1 2579008.5 2205797.7 3589080.3 0 2408516 1988334.7 3093498 1983222.9 1897628.7 1875077 1612694.1 1911626 2079352.5 1755756.1 2900537.8 2731206.4 2293644.4 1612998.1 2535962 1070432.4 2222548.3 1598444.5 1870459.5 2193331.1 2032947.5 1966055.5 2332056 1952306.6 2249628.8 2462981.9 2092119.5 2239783.8 2313303 1303948.6 4393196.2 1925186.5 2434456.2 2161194.3 2410067.4 2623361.4 1530271.7 3999836.7 2324447.1 3005284.9 1849944.3 1903542.4 2116235.5 3700420.9 3420242 2568979.5 3181040.3 2148063.9 2532911.6 2432312.1 2019474.4 3181028.2 2015212 2305438.8 1921577.4 2659610.2 2803204.2 2428183.1 2264274.4 2041545.8 2027674.2 2494674.1 3805293.8 3753529.4 2666930.8 1836003.9 1971110.7 3425356.9 1045128.6 3512667.9 3795108.9 1680757.2 2430078 2332498.5 2141177.4 2120209.4 2610033.7 2568420.2 2402168.4 2892268.6 1966813 1536714.7 1703567.2 1836062.5 2184366.4 2712488.9 2544699.5 1745523.2 1779908.4 1760521.8 1612534.4 1924544.4 1367573.6 1524735 1679750.2 2603912.1 2845344 2477164.3 3121643.3 3098774.9 2800371.4 2298581.9 2130784.4 1710952.6 1641210.5 1634066.5 3676501.5 2272678.4 2969281.9 2122627.4 790743.2 1636911 3687068.2 2537660 2379087 2190622.2 1440865.5 2406711.7 2084075.9 2410306.4 2176081.8 2147350.7 1698332.5 3496284 1467310 2524531.8 2157313.8 2287928.2 3200660.8 2115419.5 1707874.5 907476.1 2493901 2640386.9 3032892.9 2409435.8 1888424.8 1927524.5 2403447.8 2438600.5 1943368.7 2877561.5 2367755.4 2015816.8 2153382.5 2099483.6 3061594.8 255.1591_185.1 C18579 Ferimzone;(Z)-Ferimzone M+H Multiple NA 255.1591 185.1 3 255.1591_22.5 1122257.8 1152667.3 838707.6 839772.3 569594.4 2049300.6 1012854.3 4160119.3 856037.4 1737980.5 2407743.5 948641.6 774131.1 727479.2 780240.5 608822.5 2315399.8 586556.3 3600633.4 1809288 951036.9 392457.1 963426.5 698627.1 917012.4 858297.9 705162.2 2453911.8 1039378 1177028 1485423.6 3654863.3 775429.6 2518477.7 705534.8 945185.5 879688.9 1021966.6 753552.6 687320.7 2640852.8 1919695.2 952160.2 2087193.3 1718446.9 2681460.7 1039011.2 966179.8 808272.8 856810.7 954892.5 906238.1 760861.7 761651 1654557 865934.2 883560.6 1019818.2 697566.8 1199081 1389566.8 1446110.1 650809.3 1676961.2 997090.4 788583.8 577795 1304552.3 938214.6 2547110.6 3614048.7 623524.1 1379749.8 1151925.7 582839 771380.4 680063.7 1054667.3 943400.6 1089966.3 1000504 2182116 474393.4 881828.8 3613543.1 2336846.5 2531093.5 757909.8 640088.9 3922085.5 1195999.8 3004625.1 1682174.7 1018253 1037125 1148145.4 3451904.2 802162.9 752903.6 795082.2 865761.8 847247.9 752824.3 2062740.3 971790.3 446881 1707538.1 763700.7 740944.9 611668.7 2122443.5 1888384.7 1313323.4 2139445.2 677639.3 1163615.5 1811851.7 542762.2 416494.7 1215576.8 2442175.9 650924 1323340 858993.7 753518 2168380.9 857826.1 1418741.5 880218.8 869091.5 1040294.6 1063254.1 744813.3 815283.3 1533430.5 2223626.1 357525.4 758322.3 3047690.6 3368384.6 1053219.8 1627701.7 3080202.8 4542353.8 1852810.7 679439.8 805642.8 854273.6 1008037.7 676380.5 667460.6 670987 2189006.6 831200 2236339.4 1422064.1 531879.4 1824084.4 1024847.6 2456879.5 1234136.9 1860909.8 1532187.9 1111313.1 1999173.9 619399.5 1299441.3 3090871.8 2623276.4 1646931 824374.6 1523024.3 887448.8 715064.4 557344.3 1155504.8 871966.5 1016555.7 1133162 1308044.7 3389763.4 938826.6 728164.4 1104554.6 4149999.4 795819.5 260669.4 2046469.5 559703.2 1555499.6 807545.6 753585.6 675832.1 3427377 2594020.3 1168313.8 425801.4 620360.1 931795.7 690054.1 830590.2 896612.5 1011097.9 1595510.7 972851.1 2440079 2757749.6 963721.8 543871.4 1099270.9 2120437.8 2300207.8 3512969.7 1734500.9 2394640.6 624816.6 636882.2 1195811.6 594831.6 1260491.1 1086273.4 597341.3 826545.1 882280.3 2736007.8 1147777.1 3480216.3 993142.3 612311.3 3084085.8 888581 3873492.7 759951.5 1009687.9 839909.6 1007316.7 2875248.4 760403 949221.5 912926.8 445186.6 876442.8 1404708 825892 793226.7 1061264.5 1057707.3 255.1591_22.5 C18579 Ferimzone;(Z)-Ferimzone M+H Multiple NA 255.1591 22.5 3 255.1777_27.4 0 0 0 0 2362903.5 0 0 1926920 0 0 1516151.3 0 0 1797945.5 0 2571408.4 4040891.5 9751619.6 10181572.1 0 0 0 0 0 4059463.6 0 0 0 0 5438035.7 5041372.2 7892686.3 7961493.8 0 4897751.1 0 4328557.6 0 0 5857878.7 3910536.1 2982318 5693516.8 2945729.6 0 0 5039316 0 0 0 0 0 0 0 6512845.8 3741156.8 0 0 0 0 3362900.8 0 0 0 0 4685766 10183193.6 8543726.6 2551210.8 0 0 0 6178690.7 0 0 0 0 1886712.9 3499538.3 0 0 2244795.4 0 0 0 2648068.6 8490077 0 0 3057705.8 0 5024179.3 0 0 0 0 0 0 0 0 0 0 0 4230135.1 0 0 2968516.4 0 4401418.4 0 0 4000413.2 0 2854517.7 0 0 4244941.4 0 0 6223050.3 0 3737698.6 0 0 0 4768758.9 3564726.2 0 0 0 0 0 3495804.3 4505007.6 12434685 0 0 0 5030715.9 4265983.9 0 3070985.3 0 0 0 3122381.9 0 0 0 0 0 0 2662665.7 0 0 4113641.1 5696278 4518081.4 0 3176415 168104.1 8738544.1 0 3294908.8 0 0 4448503.8 0 0 2632182.9 0 0 0 0 0 4078119.1 0 0 3692403.8 0 5609044.5 0 0 0 0 3821670.3 0 3731478 0 0 8308684.4 2987806.1 5622325.8 0 9061674.9 0 0 0 0 0 0 0 0 0 0 0 4376253.1 4251774.5 0 0 2420352.4 0 5054992.6 5143680.1 3330706.3 0 0 0 0 0 3108802.1 3641145.2 0 0 3533518.1 0 0 2842316 0 4240013.8 2389398 10115997.1 0 2818263.2 0 3495816.8 0 0 0 11346527 4782012.9 7358437 0 0 0 0 0 255.1777_27.4 C12552 Oxethazaine;Oxetacaine M+ACN+2H Unique NA 255.1777 27.4 4 255.2318_26.3 8372585.6 3061824.2 0 668673 16090405.4 11433791.2 8752585.2 11462355 20130944.9 34047277.9 16587710 14265300.7 7739796.9 2226269.1 10659251.4 15220958.6 8521070.6 25690912.7 19973094.4 30365716.1 54317635.4 17912782.3 6069655.1 9897480.2 21704664.4 0 793693.4 14641296.7 18076301.8 18193030.8 13148158.1 15464638.7 22791661.6 17581814.8 4614367.1 10255145.8 19763123.4 21123979.7 33801079.7 14654748.9 3121426.7 20112533.9 33600731.5 15486130.4 15883616.9 11459292.4 25108916 36877007.7 0 0 4315625.4 4326203.3 5650360.9 3475040.8 12799754 9128269 20972430.6 23066818.2 5895870.7 17173864.3 14971244.5 34872714.3 10892663.2 12387735.3 15270286.8 26505927.1 11991841.6 9887453.3 20505951 25152360 33619552.1 30753401.6 7104889.6 9791610.7 2908615.6 2471727.8 5923884.4 6879155.2 30030974 27083624.7 16027285.9 15393371 12257859.7 9465664.9 16651884.9 10525648.9 19018983.2 4278191.7 16426269.2 11521371.5 7127427.2 18398957.8 15617023.5 4386149.9 16019339.9 26113858.4 46583328.5 0 0 3601885.3 2784534.9 0 0 7248528.8 33275265.6 8328784.7 18736277.9 17787037.2 35275133.5 30959128.5 11140504.2 23386095 23412638.4 8989967.7 32875732.8 6373055 26319370.4 17150057.2 20969104.6 22769694.3 3433962.5 29788490.8 24404693.7 0 17663518.5 19514821.2 8796134.2 14946870.4 10506521.2 12663554.3 4671844.7 45943709.9 19373582.7 33387522.1 11704625 9904634.5 10554374.6 3158367.9 21430372.1 26001792.2 7365266.4 19127916.4 4107229.5 2016269.6 13618514.8 13595968.8 0 3511619.4 6097040.9 9212509.3 8773732.2 6453888.3 12506026.3 7698767.3 10266071.8 9522008.9 13135868.4 14703543.7 13580235.3 19859372.9 12420158.1 12394239.1 12756776.6 20433215.3 12001716.7 17077029.7 15880748.8 17596353.4 60649591.4 11567538.9 13646615.4 9350286.7 11266329.8 8699225.4 6001559.3 9582082.2 24569442.5 11252399.1 16909635.5 13557962.6 75760381.4 10524651 11381550.3 16121273.7 16575452.3 13981222.7 11977274.4 9939165.5 7952712.6 19044478.2 9491970.6 11423437.4 21925356.2 19020641.8 21298102.3 11370051.8 6088664.7 7181693.7 8624326.3 4722724.6 0 1671900.2 16748130.8 38107356.4 19978049.7 13198551.7 20205495.5 9864958.9 6739356.3 23114720.2 13550086.4 19340432.4 19789839.8 8356143.9 18464156.1 8488231.6 47569420.1 11284535.8 11310944.7 31639437.5 30832318 18955010.1 2191976.9 0 37727987.5 21623354 9308572.8 9405141.7 25135397.3 4986604.1 19847365.5 11305501.6 8515144 21013820.1 5326436.7 11582649.5 3654973.8 18780731 21289147.1 24889634.4 5991000.1 25328752.4 11150046.8 589695.7 0 4347160.4 14353897.7 255.2318_26.3 C08362 (9Z)-Hexadecenoic acid;Palmitoleic acid;cis-9-Hexadecenoic acid;(9Z)-Hexadec-9-enoate M+H Unique InChIKey=SECPZKHBENQXJG-FPLPWBNLSA-N 255.2318 26.3 1 255.655_62.5 0 2808314.3 11573385.7 13257228.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20739178.9 12905455.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8821971.1 11180948.5 5710199.9 2036598.2 22102926.3 20256725.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21048771.8 20246537.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8420162.3 8582038.4 5030745.2 6266255.2 13690057.9 14296785.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8709503.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 32699582.3 27172490.7 8500339.7 6596715.5 23414032.9 5194568.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19661527.6 4316745.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22335106.9 25108543.1 3813201.5 6902172.2 6295571.5 17834926.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17611735.7 15821264.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5782766.4 5884862.9 8342120.8 0 255.655_62.5 C08654;C08715;C10010;C10807;C10828 Acetylbrowniine;Browniine 14-acetate;Tricornine;Mucronine B;Germine;Veracevine;Cevane-3-beta4-beta121416-beta1720-heptol 49-epoxy- M+2H;M+2H;M+H+NH4;M+2H;M+2H Multiple NA;NA;NA;NA;NA 255.655 62.5 4;4;4;4;4 255.9334_17.1 221106.7 255284 259577.3 269815.2 295720 212550.6 248077.9 318733.4 156091.6 315744.8 348358.5 195451.2 242345.3 331193.9 288947.1 141477.9 349629.7 347902.1 339336.8 266617.1 240271.5 326557.6 347041.4 345927.5 253405.9 303093.4 270852.9 277133.3 338670.9 321506 338339.7 325139.4 325806.6 335174.7 343433.7 306948.1 334223 413781.5 162372.2 137567.5 209805.8 181657.9 183197 141808.1 180772.1 120577.3 144546.9 175962.8 149770.9 116738.2 143628.7 146227.3 0 0 78870.8 115497.5 212021.5 185410.1 122515.4 330061.4 211416.6 193160.9 253707.8 225668.4 241724.4 283451 220936.5 263459.9 345649.7 280098.6 262929.5 259150.7 177018.1 223844.9 239811.9 159871.5 208912.5 135886 288376.7 258937.8 226294.9 354156.1 306684.2 262853.2 231133.9 252500.2 125857.3 355970.1 146535.6 248488.8 263915.9 208732.6 257531.8 246358.5 248227.9 265557.6 228887.3 189975.3 178379.3 113809 113525.8 81674.2 109572.9 203821.5 308209.5 204192.4 233807.2 224672.4 240333.6 203554.6 115227.7 115208.6 148854.2 241063 220621.3 162612.7 232664.9 220736.7 231243.9 223397.2 242724.6 150618.3 279258.4 197347.3 184367.4 109930.4 426424.7 263944.9 256926.5 158273 155894.9 242965.2 287508.1 281944.9 330795.9 298968.7 320415 332652.1 286214.8 243467.5 256027.4 270028.5 300121.2 168322.3 258180.5 284390.2 227880.8 150274.3 0 89405.9 146131.4 149766.5 139890 214418.4 228038.5 282936.1 254833.7 155815.1 257946.5 289204.1 244896.4 212085.8 216364.3 280154.4 304719.9 325704.4 241241.2 131230.7 252813.1 273664.4 267474.6 135169.6 222598.1 208035.2 82095.9 220802.8 233687.3 102432.5 239508.1 291031.4 201597.3 235906.2 238377.6 239894.1 300637.9 183140.1 273486.8 303159.4 113325.2 242389.9 292399.2 293668.4 284127.2 93738.7 267823.6 287887.8 269449.3 298313.5 0 108887.5 163326.1 118447.2 170925.7 219889.1 117460.3 275127.6 116970.8 154031.7 304070.6 291602 249753 167731.2 242599.7 303747.4 124301.5 279286.2 227771.6 241890.3 245341 287324.1 257077.3 292462.9 201748.3 171419.4 236779.4 208558.6 228559.3 247820.7 267760.2 269265.3 245274.9 208567.1 277902.5 82373.4 500230.5 202835.9 227413.2 165994.9 270220.8 251795.5 254091 353068.7 300972.5 175220.6 227745 174195.3 246202.2 255.9334_17.1 C11032 Trichlopyr;Triclopyr M+H Unique NA 255.9334 17.1 3 255.9442_116.2 88929013.8 201486001.1 189171325.4 187352582.5 102570238.1 72204222.5 99605633.4 124540638.2 104338315.5 92759189.2 96941931.3 107516557 96554375.2 86220530 96305906.9 84092664 79140599.6 81017953.7 92887059.7 93964618.2 98102606.4 83440141.9 69771498.6 85610277.4 78719657.3 215734033.6 189349668.2 92130427.9 84696323.8 55602392.8 100534913.6 64244937 98140898.4 99481132.4 72841845 102741691 104906781.8 98795888.1 109552559.4 68914243.2 75511176.6 62084938.1 76179541.8 84568009.2 102464908.6 93695405.4 107396278 88064628.8 166070443.7 179166481.6 285785306.8 245800431 227449933.1 229847066.1 92605590.1 75579735.7 98337689.9 100315724.5 67234532.8 90426384.7 83523647.6 79900566.8 80838312.7 93336597.4 84248163.9 87942865.7 72294742 89421467 82401380 93258492.5 88146005.2 90634100.5 97620180.4 93508872.7 208106435.1 198973222.7 83860391.3 91904400 93730521.3 92393052 93439029.2 89118144.1 85401899.9 96437147.1 85481593.2 95229533.2 95440544.3 88620586 90089952.8 79623077.4 75715058.2 90911122.6 99641968.8 70933702.7 92789737.8 100136120.1 98983588.6 201547630.6 180175337.1 196384982.7 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1545554.3 2974746.2 3394825 5332521.7 2307604.1 256.0945_45 C07062;C12199;C14622;C15120 Ketorolac;3-Methoxy-89-methylenedioxy-34-dihydrophenanthridine;3-Methoxy-34-dihydro-13-dioxolo-45-j-phenanthridine;(E)-1-Methoxy-4-2-(4-nitrophenyl)ethenylbenzene;(E)-Methoxy-4-nitrostilbene;alpha-(p-Methoxyphenyl)-4-pyridineacrylic acid M+H;M+H;M+H;M+H Multiple InChIKey=OZWKMVRBQXNZKK-UHFFFAOYSA-N;NA;NA;NA 256.0945 45 3;3;3;3 256.1458_288 1098156.6 3178111.9 3590681.5 4668063 2566774.5 2724014.5 1708598.9 2027333.4 1625185.9 1928445.5 1996142.1 1888405 1410389 1874466.3 2002379.2 984967.3 1961484.6 1674233.2 1681841.1 2072383.6 1690574.3 2073334.9 1645094 1657942.1 1199937.3 5151981.8 5902802.7 3233276.2 2608626.2 1809181.5 2513587.7 1916828 2347093.8 2716598 1473921.1 1904072.3 2319891.2 1954616.1 1841602.6 1818488.5 1296397.4 1692937.4 2527948.1 1534793.4 1943850.9 1913517.2 1739643.4 1549679.4 6247582.5 4528881.1 2858174.3 1828768.3 4544166.6 2634746 3864886.9 1831580.3 2093628.6 1024747.5 2382764.4 2576031.8 2308451.4 2105974.7 2324403.9 1869467.7 2443461.9 1995495.3 1759685.5 2225162.1 1583387 1814651 1827066.6 1963821.1 1698549.8 1860075.5 3158230.4 6627204.7 4037978.2 1387029.4 1086572.5 1205976.3 2558450.6 2046218.5 2389866.5 1808116.9 2195584.9 1731923.5 1905186.3 1832880.5 1807458.8 2099909.3 2187691.3 1162797.7 1713265 1641171 2201716.8 1592058.8 1296068.4 2507478 6755107.8 3908175 2927398.1 4975154.3 5481787 3775295 3090877.4 2568174.8 1036310.8 1165494 1167200.9 1736414.2 2174014.4 1957255.8 1287744.3 1075321.6 1933000.5 2030045.7 2071554.1 1880816.1 1430477 1940468.9 1609289.3 1735118.2 1753887.6 4596652.6 3429703.4 1251407.7 2109400 2314163.1 2260732.3 1802319.4 2278313 2073391.2 1939991.3 1923355.8 1741405.8 1828119.2 1656674.5 1714159.6 1958602 2165969.1 2181692.1 1895829 2581945.2 2048933.4 1512452.7 2122061.4 3865790.7 6523946.6 4776769.5 3975322.6 4096543.8 2767612.3 4901700.4 3842945.3 2162716.1 3341717.1 2869068.8 1269867.7 1842761.1 1633577.4 2449784 1768573 1453211.6 1229456.3 1301887.3 1860593.9 1700597.7 2031860.6 1440537.6 1907697.7 2036071.9 2032678.6 1954814.4 3265506.8 4932433.1 3274760.7 2180113.5 1976431.8 2725453.1 2590055.5 2413702.7 1433201.4 2147311.8 897070.9 1923961.2 1746275.3 986251.5 1521799.1 1675764.8 1909181.9 1386901.8 1701665.2 1604882.6 1770327.9 2266684.4 2227107.9 3806734.2 7234530.9 3442259.4 3681813.8 3880849.3 4724501.8 2066235.8 4078954.6 3012297 2920448.5 1558258.8 2765484 1207078.7 2310837.4 1455686.1 2407413.3 2035832.8 1940248.7 2025288.4 2176991.5 1987182.5 1252429.9 1129359.9 1033781.7 1210869 2224610.8 4470150.7 3802355 3455990.4 2436874.7 2840609.4 2346269.5 1497273.2 1589857.6 1845702.8 1979261.8 644750.5 2380729.2 2101603.1 1965197.9 1321608.3 925594.1 2079034.9 2523306 2120693.4 1469040.3 982007.9 1908440.3 6329500.3 5002989 2392834.8 256.1458_288 C06536;C09176;C12153;C12346;C18056;C18487 Harmaline;Eseridine;Epothilone A;13-Dimethyl-8-isoquinolinol;N-Desmethylzolmitriptan;183C91;Pyroquilon M+ACN+H;M+H-2H2O;M+H+NH4;M+2ACN+H;M+H-H2O;M+2ACN+H Multiple InChIKey=RERZNCLIYCABFS-UHFFFAOYSA-N;NA;NA;NA;NA;InChIKey=XRJLAOUDSILTFT-UHFFFAOYSA-N 256.1458 288 4;4;4;4;4;4 256.1545_17.1 757193.9 544349.2 0 1780785.2 482096.4 321273.8 500154.5 414888.9 574122.7 646814.6 527784.5 334650.8 521322.6 547088.9 665889.2 575070.2 514510.4 568706.2 417862 317380.8 554839.7 437535.3 520121.5 377604.2 512302.9 0 2391229.4 3769160.4 647857.5 471067.5 1122558.2 576012.7 521743 609925.2 613640 529098.5 577585.3 253659.6 608330.1 642878.9 505736.8 594665.7 606130.1 541492.8 644215.5 371723.3 575051.4 401892.2 0 8524935.6 325119.1 0 8578111.4 4897863.4 0 4333835.2 0 0 0 0 0 0 4318403.2 0 0 0 0 0 0 0 0 0 0 0 11293491.9 7387196.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5987994.1 4761685.9 0 0 5859692.5 3007565.4 83780 118284.1 144369.1 111035.3 151307 80719.5 74324.6 142807 112757 124520.2 85286.3 139474.4 84842.4 90739.5 78396.2 41071.5 93363.3 88460.4 85459 98901.7 2086829.7 106611.8 13991.8 119835.7 93061.7 43206.2 26584.8 75792.9 34321.1 0 81194.7 100685 74257.3 15102.1 223698.4 94669.3 64630.3 101385.8 24072.5 0 34346.3 116103.1 74979.1 14645039.7 9758812.7 0 2010525.3 7951727.1 0 0 0 0 1389.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8791353.4 1317261.8 0 0 0 0 0 0 0 32082.4 0 9652.5 15418.3 0 4422 264826.3 292222.6 0 0 0 0 0 0 10756906.7 10869777.2 0 171611.9 1243301.1 1786986.2 173509 171861.5 161990.8 163364.1 167615.6 166839 162967.6 15560300.7 162729.3 156009.2 172446.7 159041 2585659.9 174782.4 161931.7 167317.4 159497.3 160358.7 181825 184951.2 821423.3 1384279.1 184427.5 174786.1 172513.9 2346859.9 162672.6 165463.5 167994.2 163815.2 175516.1 174878.7 242312.4 177165.8 168055.5 165622.3 15335436 166261.6 179432.2 184956.6 189064.1 2019458.6 1287474.1 496142.6 162206.8 256.1545_17.1 C10861 Meteloidine M+H Unique NA 256.1545 17.1 3 256.1696_24.3 2485035.9 0 6509199.1 2220427.8 0 0 500836.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1946959 1710794 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1711451.6 2047707.3 643670.2 639705.2 1574204.8 1692656.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2069709.9 5984320 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1103314 1516354.8 0 2091755.6 4224131.5 1309330.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2524518.9 0 0 0 0 0 0 0 0 0 0 0 0 0 142667 0 0 0 0 0 0 0 0 1114475.5 2064219.5 219859.5 0 1169534.8 933221.6 0 0 0 0 0 0 0 0 0 196700.9 0 0 0 0 0 0 0 0 0 0 0 1875659.7 1622164.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2303888 0 0 0 0 0 4965063.4 2648930 0 518755 4260443.5 1364193.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3675126.5 1758504.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1586595.6 997076.4 377008.8 1823961.9 256.1696_24.3 C06960 Diphenhydramine M+H Unique InChIKey=ZZVUWRFHKOJYTH-UHFFFAOYSA-N 256.1696 24.3 3 256.1754_26.1 5038471.7 17081016.9 2990852.3 2912018.3 2348810 2097835.1 2026664.5 1490821.3 3004550.8 2927595.9 2389867.3 1776979 1256633.3 1560075.4 1884440.4 2018445.5 3051307.8 3304905.9 2823146.1 1386104.9 2178650.2 1681088.4 1701453.9 3931561.5 1427994.2 3693319.8 3694661.2 3047001.5 2562398 4386889.6 4747657 2323569.4 1296895.7 2448597.6 2264124.5 1829614.8 2560918.7 3478539.7 1952851.4 5899030.1 3657497.7 1710864.9 1871073.1 3030032.2 1977983.2 4147914 3751143.7 2683308 2768773.9 3046269.8 20166937.6 16302230.5 5088893.2 4036332.3 3406022.8 2080894.5 2548025.8 3631017.6 1081211.9 2671575.7 1738564.9 1962123.3 2163818.4 3039215.3 1585403.9 1257310.3 1180291.1 2411856.5 2339457.7 4124603.7 3596871.8 6569606.2 1311074.5 2093360.9 3229917.3 4066425.4 3083448.4 1483328.7 1725946.6 2781935.9 2101690.8 3261505.3 1932624.7 3112276.4 854764.3 2046713.7 1743991 5112270.8 2053581.8 2518956.2 798153 1260530.5 1795873.1 1426653 1458716.1 3958205.4 4065180.7 5222205.4 5433475.8 18512707.1 16086681.5 2816326.1 2211372.7 1896392.8 1623065.3 2523100.8 2816872.3 2539303.2 1408520.4 2374326.6 1762556.2 3919419.6 2082661.6 4465192.7 2819100.1 4602488.9 4784983 1611764 4826784.7 2779772 2038946.8 1959669.3 2258314.3 1956661.7 1806153.9 5602680.4 2519220.2 2384912.8 2414666.1 2266441.2 3678488.1 2012931.4 759653.9 8689270.9 2948800.3 2218670.8 773061.9 1651582.9 1883714.3 649945.2 1349472.5 1643959 4908583.2 1760731.5 2500099.1 2355649.9 5166758.7 3345788.1 17948186 12585234 3197993.9 1599983.6 2471631.1 2216530.5 2358795.6 4182189.4 2570928.4 2698429.8 1627720.7 2200582.8 2728001.8 1813325.3 1906443.5 2599724.1 1585710.1 2768513.1 3336670.5 2997318.8 3298252.7 3079038.3 3537795.1 1850715.3 3936125.8 2639469.1 2645085.6 1938907 2261919.7 2541434.1 2170062.5 1452396.4 3351779.5 2142989.3 2708383.4 1106216 2376770.3 2441923.4 3320354.7 2421686.3 2759424.2 4942490.8 4191672.8 2583463.4 2712627.4 3700395.6 2808474 2207203.9 2742492.5 3969144.2 23581678.5 18984205.9 3220123.9 2143629.9 2165110.4 1525062.7 2450482 2641962.3 2618927.2 2145245.5 3704352.9 2136786.3 3404049.5 1836482.3 1873085.4 2132472.1 2596714.8 1859148.9 2715020.5 2227731.5 3098275 2267142.7 2178920.7 1782267.3 4429201.6 3817279.8 3723072.7 2041620.4 2188126.8 3812682.4 2455347.2 2660277.4 2117620.6 1714210.4 3692022.4 1498878.1 1923795.1 1807425.7 3328505.1 3391018.3 1814597.7 3035855.2 2658556.8 2379600 3200553 4451207.7 3372215 18783426.6 3514208.9 256.1754_26.1 C11079 Pirimicarb M+NH4 Unique NA 256.1754 26.1 2 256.1754_283.8 5109154.2 2692797.9 1637436.4 5931503.1 4246715.4 5424082.6 3097778.5 4147954.4 2474190.7 5051483.5 3720651.4 6551634.9 1923790.8 5252198 2728858 3719512.9 3591485.7 4811820.1 1393638.1 2901997.9 3066467.7 3344608 1839744.7 2572820 3308070.7 3117278.1 0 4058133.7 4265015.7 0 3062758.7 2993768.8 2619979.3 2867623.3 0 18782 3426877.9 2839086.8 2372606.1 5183153.3 5463715.7 1070869.8 3232134.2 6854520.4 5925668.7 3313925.4 4043907.7 6056804.7 1896322.7 5852234.7 4828088.3 0 0 4978395.7 5961308.7 2248256.2 2352995.5 4804624.5 3939250.2 5641058.2 5155025.3 4272300.1 3103371.1 4292393 1709543.3 3782660.6 2464614 2832323.4 5220266 7259674.7 2947314.5 3339816.9 711991.4 4176643.1 0 2880993.4 5655368.8 5018668.9 5730238 4791534 0 2465218.7 2967371 4183743.3 2886990.2 900588.1 5018897.4 2948163.3 1970103.4 2805642.8 4281141.4 4307792.8 760069.3 1979119.2 4057213.1 2690524.6 829324 2330014.1 0 4727604.4 0 945123 2017461.2 4263587.2 2931257.3 4441715.9 5199564.5 4499326.3 2908196.5 656925.2 0 4718662.7 4597763.1 0 4235098.1 3119916 4599492.3 2947633.4 5649894.5 3624296.5 587587.8 3185079.2 4406737.2 0 2682566.4 2681145.7 1811717 4250594.7 1945770.2 5443790.9 4769307.7 4904321.8 1727229.6 1886632.5 4737274.4 0 4174792.1 5272685.4 4392192.7 838562.2 4562157.3 518381.8 5067262.7 3391873.5 3076489.3 3979247.6 4182523.9 1149053.1 3034918.7 5950926.6 2584964.6 5423914.7 5145199.8 3646299.3 2978294.5 344270.3 2466971 2680240.4 1314471.5 4320164 4080251 3589272 2116498.1 6440152 4022266.4 3258119.6 3795373.6 5301158.2 5488452.1 1834726.1 3719575 3718877 4606734.5 5005944.1 3476620.3 3652326.8 3065606 2768803.6 4977279.6 2941477.6 5002381.8 1704983.9 1683873 5428954.7 576898 6457859.1 3152891 1449733.2 3369886.2 2569247.3 5479608 3584080.8 1151183.5 3681512.2 5342023.4 3202164.5 2819763.8 5706537.4 4322758.1 0 3106544.3 4748611.3 6014285.4 0 3512126.5 6356967.4 4130273.7 3576856.6 2587888.4 3972083.9 2517024.4 103108.3 0 3191138.3 3820512 2179312.6 2778534.1 5688340.6 5299564.8 1951210.9 1681396.1 5214343.9 2925219.9 0 6517319.2 5195284.9 2564727.6 2970574 5237909.4 2620855.9 3810823.7 2435251 2753262.1 5274510.3 138104.5 3754442.3 3743447.5 3652986 3235296.1 4255692.9 2354018.7 4494228.6 1739613.1 0 5466895.2 2520451.5 3742650.9 256.1754_283.8 - - - - - 256.1754 283.8 4 256.1755_170.3 1825122.3 7011170.7 7041628.2 4442854.5 3663443 4035814.1 5084937.2 4989793.1 5035799.8 3372702.3 3474200.8 3776336.7 2598825.4 4869905.3 6502100.4 5029237.5 2985122.4 5022701.9 2163432.7 1864505.9 2415062.5 3384813.4 3948530.9 4557806.5 5019304.1 3447860.9 0 4460982 4108509.7 0 5211651.4 0 5238856.6 6294484.4 0 5159506.1 4006819.1 5108394.9 2435285 4864608.5 5202440.8 5116260.8 6841675 2621134.1 4777053.9 4403367.2 2351666 2584695.6 6947123.4 5686755.4 3494583.2 0 2744451.4 0 5457247.6 2366988.4 5099928.9 5387226.9 0 3655947.2 4925779.4 5201677.5 4963682.6 5690473.5 3907882.2 3873287.3 5040300.1 2847759.2 3802754.4 4103840.2 4460773.8 6096203 7623222.6 4793440.3 0 4982178.9 3526775.9 2581666 2862928.9 3643400.9 1411511.3 2135929 2029704.3 4591939.4 3232133.2 4651043.7 4872537.7 5314402.4 8125368.7 3857621 4813854.1 4856054.5 3561507.9 2512015.1 2452712.8 3768519.9 3096496.2 3748482.5 0 2562181.7 0 0 4564188 5259781.5 5196549.4 2763340 4506131.2 5632223 3679694.8 4729650.2 0 5399561.3 1897036 2015087.1 4473788 4527844.3 6178463.7 4051033.4 2619815.1 3537814.9 0 1887304.9 4107844.2 0 0 3343463.1 0 3560344.3 5711681.8 4627614.6 3992714.4 3462831 5963093.6 4717115.2 3295780.2 764895.8 3749484.5 5815952.6 5540955.2 4524759.3 4005765.9 3521693.9 8081630.2 3288469.1 4298077.1 3770167.8 0 4631080.6 3297526.8 2104611.9 4433018.5 2390960.9 4975147.8 5424604.6 6015018.1 6063856.1 2737978.6 4759238.3 4964395.6 3499176.6 4266072.9 3464050.6 4995699.6 3005383.4 0 2911988.3 2990402.5 6221830.5 7296207.8 5999145.5 4749063.3 3287343.4 3883511.9 3473713.8 1090601.7 4582905.5 6094370.1 4054466.4 4116104.4 2170503 4527364.4 1162662.2 4624690.4 4356384.1 4344122.5 2633330.7 5031185.4 5138785.6 3499881.9 5190317.5 4205799.5 2745245.5 4451941.8 4888038.6 4494659.8 2214202 0 3430680 0 0 6061550.6 4226785.2 2918209.9 0 5947467.4 4259043 2933148.9 3246357.3 4166436.6 4299201.6 4945407.2 0 0 3046421.1 2864781.8 1960231.5 5839371.4 2579012.2 2737270 3515718.1 4160216.2 3352079.6 6739468.6 0 4540805.5 3759387.2 4064691.4 6367993.7 3815484.6 4286221.1 2282798.4 2148434.4 5220796.4 3280070.9 5423752.9 1207818.5 4932856.3 2855336.3 2768680.9 5305598.8 6889273.9 3853092 4819237 0 3391394.4 4611117.8 3846311.5 256.1755_170.3 - - - - - 256.1755 170.3 4 256.2352_229.8 1270919.5 0 975728.6 515068.2 837166.3 799559.5 992395.5 1050855.3 619595.7 809339.2 1011660.9 1319952.6 1560434.1 880283.6 726801 1299583.4 1022180 1194048.3 935360 806276.3 654980.6 767259.9 899504.8 506786.6 995931.2 1751933.9 691469.3 1010682.4 818316.7 818438.2 698549.6 978231.4 860462.7 1555172 392339.4 864341.7 879335 1331521.1 861194.5 1062873.8 580977.9 1534605.4 683933.8 1123395.3 1128368.9 626446.2 846535.2 941279.2 957376.7 762577.7 1395393.4 1165907.1 1308106.9 1474767.7 815130.4 563595 1273087.1 822202 1662531.4 1224788.2 967832.5 940366.3 769790.4 274010.5 790642.6 783272.1 733851.2 874151.5 1156005.7 741968.4 1246782.1 395366.5 889557.5 1015528.6 1090941.9 1307065.1 333844 1143126 1142822 689236.8 1182398.3 855298.6 1385894 787981.2 517040.6 792186.1 910721.4 962396 784338.9 834952.3 1022341.8 1099135.6 1080847.1 805935.6 587578.9 972749 1331837.1 840968.4 859245 1262128.6 1035247.3 1375788.4 1261800.5 459673 993773.7 847084.7 607580.3 1144837.4 841193.1 1323851.3 997918 669481.3 1395424.2 709376.2 1091346.5 1064343 1013661.4 1665868 485016.6 1000056.7 647787.1 1342943.6 1495565.7 789710.9 1321707.7 913278.9 1078840.8 1102332.8 1109497.9 316502.5 789109.4 802978.2 1105401.2 1263616.3 1004591.6 1147307.5 1318337.2 974214.3 896795 634989.1 1431164.6 1009385.5 830436.6 721728.9 344975.4 1000606.1 1195577.9 1061977.2 783362.5 711177 1617457.1 973221 1364097 1043749.5 1357683.3 929110.5 729619.9 1228879.1 510446.6 1315273.7 485855.9 1465747.7 1275175.9 1088755.5 882978.8 804459.2 1001212.1 609063.1 1201058.5 566745.1 971886.6 1426802.8 1417468.5 521435.2 805790.3 1148368.3 456839.1 738892.5 967373.4 507466 1013609 1167283.2 1315887.8 867178.6 1264508.4 721278.1 1246435.3 907995 684908.1 1276334.3 536318.4 1043472.3 930799 934217.9 667825.3 1326840.7 906756.4 899751.8 784199 1062946 1085083.1 747640.6 1240400.3 1844849.1 780935.4 869204.5 953877.3 606926.3 582681.8 415096.2 1112104.6 590322.3 1282929.4 804635.3 685284.4 810207.7 784090.8 1437993.2 827712.3 1004192.3 510690.5 1124999.8 1067329.4 1377932.3 1216056.7 829962.3 1121318.8 721407.3 996933.6 695629.8 969704.3 913305.8 1715978.2 653859.3 1259540.9 1284206.9 746095.3 957605.9 1232088.9 1025487.7 822704.4 947083.2 980593.2 1172925.2 742086.4 1545858.8 1081462.4 256.2352_229.8 C05109;C06083;C06309;C17123 2425-Dihydrolanosterol;Tetrahymanol;Diplopterol;22-Hopanol;Hopan-22-ol;epi-Friedelanol;beta-Friedelinol M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H Multiple InChIKey=MBZYKEVPFYHDOH-BQNIITSRSA-N;InChIKey=BFNSRKHIVITRJP-VJBYBJRLSA-N;NA;NA 256.2352 229.8 4;4;4;4 256.2353_23.5 522818.3 0 0 0 606135.8 392090.3 97044.7 727850.6 1827208.3 2657657.3 2404790.8 1400839.6 247213.4 0 1035791.6 1334529.1 416615.9 3786793.8 857019.9 4336951.8 7699905.5 762464.7 127483.6 251985.1 2056151.3 0 0 336041.7 1600571.3 1931271.8 629686.9 1444710.3 2765886.4 365652.5 120717.3 186402.3 3211444.1 2142524 5056653.9 1153856.2 55092.8 2298951.2 4672409.1 1787468.1 1285996.4 219058.6 3490600.9 6502613.9 32111 0 24961.5 81398.6 152139.2 77681.5 276522.5 324466.2 2986816.7 421621.8 327453.9 1600849.7 493468.4 3774432.5 1356615.3 769689 343094.6 3845671.2 622618.6 823368.8 2128440.1 2674771.3 3712166.8 4813031.4 427471.6 428243.8 638266.6 256634.5 688863.6 300870.1 3740892.9 2749586.5 465662.7 2120072.1 329743 608627 1037037.2 1054692.4 3450197.9 331397.8 324343 602449.7 440504.6 1228147.4 2343203.2 443466.3 1808743.8 2728299.2 7516334.9 421970.8 221272.9 437426.9 0 0 0 216034.5 4243389 393502.2 2541370.2 1779757 5328165 4707120.6 898563.6 3056618.9 2371156.9 0 4099165.4 0 3101387.2 1158262.8 3099835.2 3206852.6 0 3624401.9 3750491.2 0 530135.5 1655164.6 0 1457962.4 0 1159123.3 0 5610672.8 2615327.6 4109934.7 1195106.3 0 406794.9 93275.5 3241464.6 3940385.9 0 1482861.6 0 0 1011876.7 1182690 0 1285.3 0 762908.6 709791.7 723083.7 1207634.6 742867.1 755113.8 799338.7 1016477.2 1200172.2 1751321.7 2541960.1 1033377.2 1325836.7 970406.6 2328236.5 885090.3 727038.1 1333719 1551292.6 8842735.5 849189.6 976534.8 802385.3 885631.2 669741.1 749562.6 758722.6 2294728.4 801801.7 997984.8 1071497.5 11627548.1 742008 933210.9 1666441.2 1516021.6 1260999.8 826526.9 782189.4 725057.6 2407510.5 787756.4 790107.9 1893487.3 2334757.5 1620123 997887.2 727751.5 762001.1 702527.9 0 0 0 747861 5549028.6 2633757.7 348055 2116580.7 1135358.3 64567 2280142.6 433781.3 2521663.5 1905314.7 0 1651384.9 805097.8 6255030.2 351064.3 1224317.5 3868472.4 4864752.4 2858481.6 0 0 5216685.2 2193034.4 330994.8 473481.8 3004957 0 2842228.8 524080.7 0 2436488 1170738.8 974541.3 147667.5 728786.5 1591927.7 4179919.7 180382.1 3900877.9 1354616.6 0 0 0 1053850.6 256.2353_23.5 C08362 (9Z)-Hexadecenoic acid;Palmitoleic acid;cis-9-Hexadecenoic acid;(9Z)-Hexadec-9-enoate M_[+2] Unique InChIKey=SECPZKHBENQXJG-FPLPWBNLSA-N 256.2353 23.5 1 256.2635_206.5 2660982 2886205.8 3367435.8 2203225.3 511570.4 3217613.4 2237483.1 1236557.4 1285213.5 1890848.6 1807340.2 1951375.8 1074721.4 2879392.5 2068058.1 2965453.2 1526289.5 2090825.2 4880403 1861380 3244997.4 2356162.7 2165970.1 3201219.7 3202356.6 2706142 4751898.6 1980477.5 2273370.6 2231347.2 3165294.4 1548476.3 2997910.4 2614273.4 1391101.1 3803228 3102524.8 1837565.5 2944949.7 2589101.6 3570264 3292554.2 2985453.7 2161050.7 1964210.7 761847.8 2844339.1 1919869 1238187.6 2072454.6 4564328.4 4942530.8 2810217.1 3448964.9 1362344.9 3646869.6 3499337.2 2412162.8 2035870.1 2664996.9 2817010.6 2401549.8 2396116.4 880730.5 1014289.6 435473.5 2629588 2168562.5 2578422.4 2733765.3 1800124.2 3232308.6 3498824.4 1304477.7 3038077.6 3055510.7 1985503.9 3509834.2 1556690.7 2143574.9 2441433.7 2418334.6 1598719.3 3583679.2 1923395.9 4399357.4 1470664.2 1133028.7 2980949.6 3048958.4 2149276.2 1071868.1 2486468.5 1969240.9 2569342 3319231.7 1573130.7 3472128.2 1885063.1 4028436.8 5340801.4 3511758.7 3322140.8 4498146.2 2472440.2 2895285.3 4209406.6 3100793 1967063.7 1989788.6 2689712.6 1500738 1668631.1 1828113 1537499.3 1864855.6 1470104.2 1331305.8 1976567.1 2079629.6 1750503.7 2818389.3 2516950.1 1368043.4 1916714.5 1738950.2 2631633.3 2917238.2 1588237.6 2359304.7 3887923.9 1916905.1 1799797.5 3057255.4 3126433.6 1278508.4 2105561.4 4561088.1 3323278.5 2315609.7 1370829.4 2393067.7 1976109.5 2744197.4 2353951.3 1111479.4 2555486.2 2886331.9 2908264.2 4195213.3 1676916.1 2867114 4075320.2 2833463.8 2413727 1916875.7 2723957.7 3449072.4 1662961.6 2084397.3 4197408.4 3135992.7 2118636.1 2613627.4 1586103.6 1980488.8 959688.8 2007191.8 2004396.6 1253292.3 3170139.4 1780575.8 1363720.9 2612935.2 3500304.5 2530949.7 4062951.4 1619015.1 1467137.7 2591087.7 940462.8 1967565.7 2798502.8 1143294.7 3259635.6 3685558.8 2128019.4 2909449.7 2236154.3 2618850 4720781.5 1506760.7 3243225.2 2685705.1 2761026.3 1534642.8 3477731.5 2050212.7 4426995.4 3283643.6 3625967.7 2814634.5 1235591.7 4082893.9 2732643.3 1819791.7 1132296.6 1251292.7 2623426.8 1548198.1 2232928.3 2124831.5 1785287.7 2264391.5 2528582.7 3777682 950025.2 3158763.4 2770129.8 4212967.7 2545946.4 2035400.3 5583240.9 3683645.4 4173155.1 1387152.5 2714747.7 3694965.7 1817441 3159799.7 1539574.1 2614974.5 1602025.6 2293370.4 2892236.3 3051654.3 2291704.6 1767241.2 2302930.2 2158914.2 3749591.7 1972187.8 1753085.5 2634768.9 2061345.4 2467087.2 3711265 256.2635_206.5 C13915 Hexadecasphinganine M+H-H2O Multiple NA 256.2635 206.5 4 256.2635_23.3 3961834.2 238303211.8 1297351.7 1009920.3 3602488.7 830436.3 2291210 1273845.9 636166.3 354729.7 1375813.7 1294987.4 2285594.3 7190618.3 959844.4 940254.4 959125.1 4157486.3 3945024.2 1826291.2 1855099.9 1223289.2 1297953.4 2060464.2 676801.8 1355440.9 1076769.5 1628832.5 1717406.8 3249692.6 2964810.1 2958490.4 4709070.9 2493525.6 1353294 1698263.8 1453503.7 4817805.1 1134742.3 1608973.3 6522781.2 2197040.5 1071552.3 3950588.6 1934862.8 1253425.1 2721477.2 2363045.3 1382186.4 1247139.1 306158264.2 241174001.1 0 98962.4 1499470.4 143064.4 3053036.9 745040.1 11979953.8 0 1679058 2321903.2 0 0 1184381.3 920357.9 0 0 3540335.7 1701668.7 0 247459.2 403433.3 63360.5 0 120757.4 2198224.2 0 749205.5 2068512.1 6037552.2 1052945.9 415726.1 405117.5 0 0 1283693.1 453466 386640.6 1638339.8 4337733.7 1039353.2 1235058.4 1154397 1145916 0 580746 0 0 286515226.5 387604318.8 3194439.2 3039016.7 4402002 4238598.8 3002186.4 2866498.9 5980411.5 4158815.6 4136369.2 3345599.6 5618054.6 2423420.2 4209080.3 2605320.1 2344031 7690958.2 3395283.8 4277675.2 2952324.8 3687016.8 3503249.2 4365871.7 2614436.7 4645420.2 16497475.1 3989174.1 2889962.9 2359593.7 3010531.8 6874222.6 6034663.5 5738931.7 3188710.3 4902798 2586881.1 3154934.8 2524007.6 3728892.9 3733728.4 2292433.6 3750581.2 3340752.1 2669403.7 2621264.4 3311942.7 5683079.8 6324490.4 134299898.8 251848575.7 1614426.6 1360675.4 1254805.7 1931423.4 535116.9 4455151.5 1121757.9 264624.6 234366.2 1319330.9 786801.4 1489205.8 818102.4 3793967.9 153895.9 595375.8 440655.7 923933.4 2090054.3 732796.8 1436977.2 1515419.6 528907.9 715791.9 825909.2 705488.8 2398622.2 1870112.1 605092.3 4658002.2 3943437.4 937674.3 872721.2 726693.2 753129.8 1550278 6388693.6 2337996.7 1428906.7 1378661.1 1203897.2 2562209.5 1667742.6 117461.3 2651984.9 1366123.4 2358989.2 1130322.3 295559778.2 263008671.2 648221.4 1107101.2 588826.9 647963.8 2964347.2 609664.9 1390047.9 847769.2 1043565.1 1877949.6 5731422.1 515769.1 1193217.8 1217710.7 1426948.4 493895.8 951782.1 1224439.1 1628409.4 594339.2 979502.4 962509.1 1394977 545341.4 1432284.2 885944.5 1018808.5 1860603.3 620876.1 843515.2 1249466.7 2523409.9 3038314.6 1281879.4 161151.2 651043.8 151718.1 1442162.8 1227374.3 972096.7 756205.2 2085299.7 1181231.7 1219208.6 1012223.1 280707198 3345109.8 256.2635_23.3 C13915 Hexadecasphinganine M+H-H2O Multiple NA 256.2635 23.3 4 256.3_24 0 1381646.1 1094957.6 562961.9 4833806.4 183116.2 0 0 0 25612.4 5368056.8 247145.3 2928757.2 114875.3 0 0 0 0 0 0 3191577 3612578.4 149206.9 420547.9 79581.7 0 0 0 0 99153.2 171508 0 0 0 50209.7 0 0 926849.3 0 0 128801.6 0 0 1267882.6 1206884.4 75485.3 0 0 980553.9 0 1642110 2738676.1 0 848448.8 0 1942373.8 513738.9 0 0 0 2865673.6 0 30481.5 47631 1177428.3 0 157408.4 290189.8 496937.4 21319.7 0 0 1613243.2 628561.5 218626.3 2707952.1 0 1293712 0 3120088.2 997264.5 0 0 206245 0 117331.9 0 0 0 0 0 82036.9 3584721.4 0 3816346.5 863319.7 0 3102045.3 3325787.1 2830347.6 2343937.4 0 1863226.4 0 337369.3 0 2887430.5 0 730999.8 0 0 0 0 67008.4 0 0 0 36446.6 0 0 0 0 1287065.7 0 0 0 0 2309463.6 1859630.6 1048717.9 0 0 857504.6 101315.9 1320018.7 19983.5 0 0 0 17698.7 33128.4 872457.9 2601656.1 3678346.7 1000971.4 4148752.5 0 0 3248475.2 5240233.5 774630.2 0 84801.6 126055.9 38887.9 2582725.4 1538827.3 129769.6 584401.8 154458 209809.4 0 0 208480.3 48311.1 3394441.2 0 0 100047.8 156964.3 213379.2 59540.7 1711507.3 105033.1 54440.3 0 556237.7 228804.1 0 161302.6 0 139173.8 135890.1 0 797772 14456.7 27605.1 2369015.4 0 828596.3 0 468914.5 0 58022.1 0 227361.4 397151.5 469510.3 6683750.5 2503214.3 0 0 0 0 1775469.6 2034087.4 1083857.5 0 8816701.4 0 297174.7 498223.2 0 0 0 400027.9 0 403918.4 445361.2 0 0 291754.8 719356.8 290057.3 0 0 295946.8 288747.6 276982.6 0 299677 277225.2 0 291607.8 669680.6 274133 320416.1 932189.9 278115.9 1346469.2 885950.5 267633.6 0 0 295683.4 3006803.5 1606663.8 256.3_24 - - - - - 256.3 24 4 256.8128_58.5 0 27118012 6014751.4 9392087.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7166055.3 9987455.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11951479.5 0 30308246.1 63952494.6 9252148.3 10757201.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10327510.5 12222279 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10490411 11361431.3 20898232.5 27458833.9 7852368.9 13064675.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8989752.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6985370.7 22490062.2 25350551.1 27925540.9 7495772.8 11937255.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11854733.7 13022026.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10804949.2 7232639.2 31935814.6 31680646.1 14840143 10384312.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17576985.3 10060696.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12761228 13494936 35484605.2 0 256.8128_58.5 C02661 Bromochloromethane;Methylene chlorobromide 2M+H Unique NA 256.8128 58.5 4 256.8208_56.3 288463639.6 183823415.9 227015697 224693433.5 307366405.7 338539758.6 348142170.2 326830791.6 343899839.9 320450254 361871761 326897316.9 334813531.7 329286038.3 336299504.8 327062896.3 320171260 327862824.7 345973445.8 331687336.5 333432725.7 334653107.7 329269835.8 355034650.3 349626726.5 236129382.7 235498981.6 300193226.1 357324980.8 372115992.9 337883668.8 343898101.4 338498789 319289867.5 389001310.2 332244425.4 344332162.5 337450942.2 327497647.3 321676836.2 363854289.6 325641323.2 337586911.6 313668057.5 316643775.2 360041708.4 329099426.8 301215485.7 226893579.2 225216754.7 197595941.7 214939195 271002825.5 267821144.7 327868819.1 342092003.8 314687812.6 319772328.8 362322814.5 333360243.4 357651064.7 380216073.8 349309238.4 328856307.2 348077965.5 394064777.8 333696659 322154330.6 369357141.1 367114198.5 343839575.2 315832900.1 313717349.3 347341501.1 252739465.2 255290284.4 340157615.3 348187739.1 327862143 347116786.6 329636794.4 364854476.4 435681415.1 314234002.4 329362806.3 306010268.6 310872490 328374891.2 326516103.7 288651697.5 359153454.6 306607775.8 259492128.1 351307358 316528957.9 316844342.4 308772851.1 224080608.2 219478242.4 203366405 197019066.1 228560865 217015218.2 362857316.1 344755028.8 333226924.9 359300404.1 309654161.5 337746332.6 373600116.7 360281085.1 333305922.3 352392129.9 329647720.5 360889446.5 296934824.2 343384098 314097813.2 317093319.8 313429465.6 303406274.4 356495132.4 315431206.6 216829432.1 337819675.5 309350344.9 348010361.4 308629929.1 304057918.3 307359714.9 307747670.2 306178024.1 356002582.1 334771764.2 299871462.3 323139681.2 318114106.3 464789872.6 317017025.5 312964593.4 325481974 320071566.7 312726568 295961479.2 343702339.6 400986652 293548314.9 280219555.5 250890131 199677617.5 287811684.8 152759296.6 297501241.3 309812034 315483515.4 350527185.5 311418258.1 305271584 271023030.6 352274305.4 318741986.2 315557096.7 328747296.3 330162907.3 374350568.7 419138122.8 328798606.3 323981068 347869378.5 339156149.4 332012498.3 341563799.6 339072498.1 272481057.4 186485602.3 338956382.9 342186005.6 351066992.5 338211346.9 347493722.6 348512367.5 331007942.2 303530370.2 327709920 311205852.9 313112360.2 337371174.5 298553943.8 334891608.9 322336176 309243787.1 325422453.2 300651639.4 311314081.8 334188835.1 337973883 324273072.3 317191390.9 201125743.1 227546850.3 241558898.9 239631969.8 332933401.9 358067613.7 344710194.6 345976277.3 355227892.8 353470969.2 336714472.8 327709139.2 338116875.2 343073191.9 328639536.1 344355535.4 330944196.4 348460688.2 330124951.7 333743190.3 311359448.3 335351028.9 329815622.1 340038239.9 254272004.3 251205033.4 333187050.4 330097406.6 354456357.5 332049251.3 306679846.6 327732337.4 320978142.1 269603144.4 309985389.5 307375097.1 498598351.1 305395982.7 306563688.4 334102373.6 322958011.1 322354627 326485540.4 327089583.6 307812687.9 232915056.1 232719688.3 203793345.8 316079161.9 256.8208_56.3 - - - - - 256.8208 56.3 4 256.9297_282.4 0 0 0 0 0 0 1184948.9 1171634.1 0 0 195169.7 0 1383946.1 0 652436.7 1984869.6 1295731.1 979173.4 1298559.5 0 0 1736918.9 1019598.8 318392.6 0 0 0 0 0 1227673.4 0 528104.3 1668524.5 1528706.5 0 1069224.6 632536.3 678153.6 0 1312040.2 870459.9 1037274.4 420808.6 1073343.7 869077.2 0 958737 424286.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172092 1118861.7 0 1045903.6 0 0 754188.4 1593539.8 0 0 0 1216266.7 0 0 0 0 996211.8 1240632.1 0 0 0 0 339970.3 555323.5 0 1767283 0 512781 0 607704.2 0 1279196.1 1704610.9 1030295.9 1345744.4 0 0 0 0 0 0 0 0 0 0 371079.7 640724.4 0 1252460.1 1737193.9 0 0 0 1406436.8 0 594052.4 540241.3 0 1240923.7 0 1361059.8 0 0 0 1303775.7 530232.5 0 522870.6 487571 932787.4 0 0 560428.8 620498.7 347304.8 1783573.7 0 1176678.5 1372204.8 718905.8 0 1245434.2 1284268.6 0 0 0 0 0 0 0 0 471508.5 802712.6 1436633.5 468360.1 0 0 0 864662.9 155416 771948.6 0 1355999 1179757.8 1488784 1197231.5 0 0 0 1607704.7 0 0 0 0 0 0 0 0 0 1497265.7 0 0 0 0 0 0 1351732.2 0 0 1062077.5 0 0 0 1477705.2 0 0 0 0 0 0 619304.7 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 1484298.3 0 0 0 0 0 0 0 0 0 0 0 256.9297_282.4 C07971 Metrifonate;Trichlorfon M+H Unique NA 256.9297 282.4 3 256.9472_118.2 3777594 5332024.2 6449830.8 8456144.7 2557173.2 3808693.3 4778149.7 5562135.3 5955400.4 4902800 5709518.2 4221044.3 4053716.8 3851425.7 5102991 3982652 3142596.4 3521377 3931781.3 4125048.4 4781401.1 3353087.9 3649793.5 3630771.8 3613693.1 10800565.6 5910508.9 3957570.3 3297595.2 3295777.7 2714206.7 3274087.5 3976307.4 3577376.3 3370653.8 5223022.2 4434764.6 4752124.9 4747611.9 3508070.1 3225004 2748023.7 3840826.5 3528328.4 4262792.5 4641156.1 4034821.4 3978933.9 7245435.4 7296100.2 10587154.6 6099092.1 7801590.5 9698477.8 2572515.2 4006637 4299405.2 4383170.4 2360994.9 2855795.4 3806492.8 3229906.5 4089314.6 4341690.5 3389261.2 3936204.2 2821979.4 4061627.8 4383539.3 3883654.7 4207184 4349945.9 4462367.1 4253772.3 4421658.9 7166068.6 3841373.8 3351731.5 4473935.6 4315517.9 4213870.6 4506044.2 3811150.9 3604979.5 4210669.9 4617467.2 4327288.9 4074711.8 4066393.8 3885718.2 3921424.7 3757429 4508703.1 3059053.9 3987471.3 4407200.4 4475498.7 9976831.4 8563561.8 10310654.6 8993932.9 8634063 9215826 3050251.3 3625688.3 4469350.4 4428197.7 4486601.4 4198076.3 3891310.8 3670970.6 4785424.4 4589343.3 4609450.9 4706541.8 3451170.4 5304106.9 4573068.3 3938333.6 3675274.6 3134422.2 4453302.8 2758504.1 9016680.8 4286186.8 4561039.9 3882446 4799865.4 4216998.5 3488858.4 3793551.2 4131648.8 5733862 5009011.6 3691810.9 4122620.6 4574919.5 7766107 4305981.2 4049811.2 3706271.7 4129999.3 4054499.7 4326542.8 3564478.8 2735026.9 6142441.9 7975030.6 107654.7 7551910.2 2940632.9 3320122.8 2212711.7 4999894.1 5263415.5 2984931.4 4013437.2 4462392 4795530.4 4010501.7 3012027 4196229.5 3262545.3 4711892.8 4404216.6 3965542.5 3369125.5 3917119.1 3297656.9 870296.3 4510038.9 4007549.9 4441065.7 9716583.1 6113463 5028204.1 5013381.4 5912681.4 3787446.3 3803814.7 2574712.9 5527250.7 4135343.7 5377526.6 4938879.8 4799423 5258096.9 4504299.3 3918292.5 4857719.1 4391606.2 4395035.6 5097672.1 4670333.7 4230079 3153695.2 8910981.4 6831870.6 9272539.2 10442712.4 8034759.4 5141857 4050482.1 2956530.8 5159118.3 3983840.9 3791714.4 4529661.7 3112858.3 3338591.6 3658656.8 3143629.1 2570534.7 2794392.2 4386259.9 4106647.3 4193152.9 4251955.1 4637587.8 5201654 4209358.2 4099797.6 10908494.1 6914341.8 3802695.4 4284507.3 5563432.5 4410796.3 3751389.4 4747207.4 2621264.9 4263324.8 5300070.9 4228095.9 8208492.6 4146447 3046674.7 3540439 4448481.6 3996171.3 4810964.9 3021182.2 4008710.8 7660848 6365669.6 5236875 4346707.6 256.9472_118.2 C11009 Chlorbromuron M+H-2H2O Unique NA 256.9472 118.2 4 256.9475_294.4 844662.3 2033467.2 1665406.3 1801510.8 1059340.8 1178697.6 1261335.5 1578102.7 1565654.7 1010625.3 1356725.7 1592348.4 1656718.2 1090795.6 1405288.1 1026985.4 1095845.2 1193741.8 1586349.2 1401647.6 1440766.3 975817.4 1286755.7 1148424.9 1470272.3 1613564 1649616.3 1479040.6 1214746.2 1097475.2 1353019.4 1149963.5 1424177.8 1477895.7 1442998.8 1836744.7 1556557.5 1490072.5 1479134.7 1284302.6 1545139 1454190.5 1417108 1069261.2 778565.3 1283216.8 1232849.6 1052730.1 1968575.1 1761468.1 2365962.3 1296790.7 1292711.5 1345110.4 1216171.4 1446905.8 1231083.7 1512613.6 1189858.7 1671063.2 1441900.9 1304804.5 926419 1729328.3 1264943.7 1440943.2 1162528.4 1882784.2 1438486.6 991366.6 1015450.9 1576889.6 1999353 788973.3 1312960.9 1629097.3 1605035.8 1632486.9 1304588.9 1059171.1 1623011.1 1433215.2 1293479.3 801494.7 1764439 1702556.8 1895911 1594247.9 1263577.1 1285834.9 1350429.8 1128694.5 1860838.7 707682.5 1706663.3 1226016.2 1718647.7 1761565 1560528.6 1195717 1466833.5 1282436.3 1454508.4 1569582.4 1063528.2 1487950.6 1051497.4 1840385.5 1420003.5 538183.7 1326843.8 1459244.1 1071491.4 1525326 1061554.2 1971492.7 1123259.7 1652982.1 1469903 1490619.8 1102826.6 1839003.3 1394998.1 1668480.4 1931255.3 1401463.1 1504744.6 1671606.2 1826063 975555.4 1375672.2 1865611.4 1325007.5 1533120.9 1610316.3 1424369.5 758728.5 1970456.7 1189510.9 1348047.2 1232978.1 1200459.1 1336084.3 1706766.2 1338067.3 1450079.1 1161078.5 965463.1 1699977.5 1617621.2 1084576.5 1151658.5 1636449.9 1488136.4 1346039.7 550816.9 1243789.2 1245402 558423.4 1179364.1 1263725 1128819.3 1160573 1317755.9 1744924 1186022.5 1298874.6 1616118.3 1212353.2 1524088.3 1506137.4 1601096.6 1694354.1 1709756.2 1568618 1559356.3 1600606.3 1754384.8 1160742.1 1371382.8 1689555 895254.5 1506430 1791866.4 920712.9 1892529.8 1926336.2 1458203.6 1520827.8 1607447 1523506.6 1627629.6 1247209.7 1391761.4 932622.9 1108868.4 1185530.1 1622459.8 1454436.4 1278891.4 1457049.1 1391173.6 1653324.7 996758.8 1615955.5 1501790.9 902987.8 1589564.1 1504181.3 1883718.4 1764250.5 1681586.9 1006278.5 1123570.9 924338.3 1251535.4 1172292.9 1411553.8 865348 1615508.7 1457425.5 1561100.8 1597282.6 1454000.1 1176442 1309749.9 387828.9 1557970.6 1725607.6 1594160.3 1773993.4 1719750.1 1457517.4 1788756.9 2045646.5 1325510.8 1298693.7 944037.3 1322221.5 1625063.6 1266121.2 1514375.3 1190997.4 1261338.7 1457596.8 1108145.9 1594010.5 256.9475_294.4 C11009 Chlorbromuron M+H-2H2O Unique NA 256.9475 294.4 4 256.983_77.9 10623576.8 30902164.4 31210818.5 28496659 8891616.3 5789269.4 10184906.4 10047640 3653128.5 1899049.4 3226616.9 9683529.9 5793802.3 9665835.7 5299549.3 7219325.1 9776381.2 1757454 3592765.7 6242245.9 1095333.6 3308397.1 10796180.4 12067622.2 3348188.8 26386533.5 33989166.5 6897216.7 6120605.2 6412049.1 1197243 4630905.5 2802158.5 5900435.5 3239802.7 9212003.1 4707917.3 9335421.3 13648613.2 5769751.2 942673.4 1517225.4 6811009.7 6515475.9 5805951.5 8655203.5 1080863.1 1656654 30840351 33580737.3 8330534.2 51852819.1 14450864.5 25810265.1 8545243.4 4069272.2 8542127 8613831.8 9308879.8 8272169.9 7761673 2825577.2 7179821.3 6193730 4556930.6 1365369.5 7483734.2 8952490.2 7376382.8 4123667.8 2332232.9 3873629.6 4514434.3 4170609.7 27067194.2 26344482.7 3866337 9088823.5 4544907.9 4245278.8 5777678.7 11180739.9 4225568.8 3908828.2 9872913.7 10956414.9 2364390.5 4099293.4 10049417.9 5401494.4 9417775.3 5894327.6 5659443.1 6713155.6 6679556.1 6793319.7 4621889 25783962.5 14291140.9 36052228.7 41817280.5 12113949.2 22788871.9 6078220.1 7281468.4 8730648.5 2394776.7 7471189.1 7478559.8 3525332.8 14551472.9 13107557.1 6365071.5 3281758.7 3522447.7 2140243.6 5698395.2 7887119.7 4056438.3 5888145.4 6446555.7 1790367 2425856.9 31997763 4499267 2394717.9 8126004.4 6728286.5 11223865.7 8386744.1 9758019.2 1727855.5 2957464.6 2870250.5 5346316.2 11367124.4 8208116.1 0 7165790.4 4563305.4 7860839.2 3694604.3 7184069.7 5001670 4298973.3 11456845.4 39684263.2 25467954.1 26903713.1 26156572.8 27344230.8 21056777.2 11092810.5 9940529 4652770.8 2337541.8 4123453.3 3501452.2 2305938 3934230.7 3505884 4283796 9352239.5 2430027.4 2736130.8 6779328.6 3090858.8 5495030.6 11587045.4 11700098.8 5749801.4 4480841.3 9873355.1 39006437.3 29450338.9 2983895.3 5287340.7 2795087.9 4111932.6 5185640.9 5170625.5 8424199.6 6678574.2 4079008.2 3630885.1 4833360.6 3648770.3 3379101.7 11497508.7 4090442.7 2437522.9 10488470.1 4485346.6 4006296 6796755.3 3127116.8 32985837.6 32526073.6 16334671.5 36095598.1 36895218.2 25499466 1185467.7 10754046.1 3883890.4 9711995.4 9543744.5 11883560.2 10026442.8 2568373.8 3324449.6 9610072.5 383405.5 2951878.1 2074672.7 9066031.3 2278038.6 4217703.3 6246496 5750353.4 3260061.7 7789482 12874778.3 19976970 9280599 7201750 13984199 6966104.1 14028443.3 2845586 5655045.5 6686830.6 1503321.4 4893456.8 0 3143663.2 2559072.2 1755888.4 2988198.5 3149638.3 1219275.3 2190839.8 7646835.4 30454505.6 29477244.6 19961039.5 14840731.9 256.983_77.9 C15250 3-(34-Dichlorophenyl)-1-hydroxy-1-methylurea;Hydroxylinuron M+Na Unique NA 256.983 77.9 4 256.9969_71.4 1487299.4 0 0 0 1238438.9 1031853.5 943087.6 0 0 716880.9 0 863649 961179.1 786019 797041.9 776448.1 656120.4 0 940811.7 764475.8 1024669 987028.7 835049.8 0 821868.8 0 0 0 1210021.3 0 1308403.7 677606.9 0 777070.2 847434.9 528423.6 0 1562388.9 0 778653.5 1291407.3 0 862632.9 1351547.3 1321820 1243586.1 1520364.5 1177054.3 0 0 0 0 0 0 872527 1204449.3 827181 981396.6 1513038.8 767237.3 968410.2 0 1360275.6 1075823.3 786960.2 1322021.3 934440.6 1094699.8 1329843.4 1565621.4 0 976864.7 1015702.4 1135448.4 0 0 1488127.4 1488518.1 1233622.2 1189110 0 1447426 1651288.6 1011813.4 988759.4 893943.4 813810.5 807206 906821.1 798874.6 862109.5 655866.4 0 780937.1 912870.1 772595.7 984767.1 0 0 0 0 0 0 787841.5 1211563.8 1097688.6 1154072.8 1102793 1171042 1115096.8 1187880.9 1187397 1140569.2 1245228 0 1267715.9 0 0 783880.8 744667.2 635385 0 923265.4 0 1151545.2 723687.8 1097982.6 918241.9 0 758820.3 1040841.1 0 1082387.1 720313.5 1154353.9 477741.4 711190.9 0 715631.5 1973797 1261261.6 833121.3 1189266.2 1059723.7 1073667.3 1240813.6 0 0 0 0 0 0 0 0 1962690.1 0 0 0 0 1140727.6 0 962459.8 0 0 0 1374734.4 1077014.4 857591.4 0 927970 810769.3 915320.4 860677 0 0 0 0 957014.5 910001.3 1408413.4 0 1244437.6 0 0 0 542808.4 980077.3 903805.7 1139975 1047699.3 1150104 783698.5 873225.1 671199.7 753928.5 952799.5 0 0 0 0 0 0 1098694.7 876555.4 1018987.2 1059967 971675.1 1092870.5 1810862.3 829926.7 1042575.5 1255402.9 767769.8 1651535.3 835618.3 1177725.3 1262281 855916.1 1060226.6 882789.1 1347987.2 1035510.6 0 0 1432062 1192839.4 713428.8 801997.7 934304.9 998766 859625.5 0 806413.4 1015222.6 0 976853.8 0 0 514512.5 731115.1 857534.4 821511.7 709492.4 0 0 0 1249589.7 256.9969_71.4 C02812 Ascorbate 2-sulfate M+H Unique NA 256.9969 71.4 3 257.1131_109 358930.7 0 0 0 271726.6 275854.3 0 0 0 364770.3 214160.5 247620.8 348040.9 317731.6 182581.7 274217.5 257777.4 487278.9 368631.4 0 457101 305478.4 201500 444459.2 238289.8 0 0 227409.3 290749 329982.9 270678.3 0 260018 0 0 0 0 261161.2 447756 231638.1 190051.1 430911.5 755515.3 0 338251 549328 236523.1 1384657.6 0 0 0 0 0 0 255356.8 239327.4 207622.9 0 572472.1 355658.6 467546 0 342824.1 90928.9 619844 0 358016.6 1017410.2 422791.2 495853.6 0 79903.5 0 0 0 0 335430.1 0 221172.6 341242.4 0 442209.1 212915.9 192887.6 188889.2 340897.5 267055.4 375328.4 0 571874 0 429424.4 0 109566.7 378917.1 333951.4 423126.7 0 0 0 0 0 0 372486.8 327802.9 0 489576.1 379936.2 0 443663.6 650781.7 333764.2 406264.3 266480.4 492351.6 0 942484.2 196042.1 403027.7 276525.2 544640.4 409779.2 206525.4 0 0 0 0 297767.9 468940.8 134248.7 0 287186.6 378476.7 429050.4 0 0 304869.7 0 120145.1 128749 431770.4 312787.4 431123.5 126900.8 46142.8 342290.7 415633.9 0 0 0 498911.2 0 0 0 0 166544.4 0 253073.9 0 378859.5 0 0 236040.5 0 190520.3 450450.1 0 281912.1 0 302040.4 0 0 494610.4 0 0 321393.6 1053479.1 0 0 321067.7 505217.9 1028665.2 339411.6 0 378982 0 314501.1 0 440036.8 0 263753.7 0 0 239919.5 466499.4 0 0 0 0 0 0 0 0 377731.9 404028.6 0 306399.7 378696.2 243837.8 0 0 158625 0 507655.8 446603.5 323329.8 0 375344.6 281822.3 0 0 365534.3 0 0 488439.7 266930.1 0 517298.6 162396.8 216494.7 314025.2 94381.5 178731.4 137607.7 0 0 0 159356 638483.2 529066.1 848830.8 460162.3 0 0 0 0 869173.6 257.1131_109 C15497 1-(beta-D-Ribofuranosyl)-14-dihydronicotinamide;Reduced nicotinamide riboside M+H Multiple InChIKey=MAKBMGXNXXXBFE-TURQNECASA-N 257.1131 109 3 257.1131_42.3 7327006.9 0 0 0 0 5037302.9 0 0 0 3285651.9 6157346.5 3707564.1 2209040.6 6548390.8 610066.9 3314330 3285437.4 4482922.9 6490938.3 0 1173314.9 4439179.8 1030678.1 1998381.9 949015.3 0 0 3348550 3325713.2 2489936.3 6183307.4 0 5857112 0 0 0 0 5226145.5 6719306.5 0 2627696.9 4041484.4 939751.2 0 2126568.9 9703351.6 3297943.6 4288195.9 0 0 0 0 0 4002492.3 0 545228.5 0 0 2852680.1 0 0 0 1675601.3 0 0 0 4635956.3 1357514.1 2969292 2043173 0 2607513.3 4508074.4 0 0 0 0 0 2278404.1 3440538.3 0 5289648.1 8292869.9 1980789 0 3526716.9 0 5970429.4 0 3669052.8 0 6128792.4 0 1025591.8 6328110.3 3346488.5 0 0 4178774.6 0 0 0 0 1329966.7 0 0 1057984.4 0 0 0 1324988.1 8465444.2 4854296.7 3986143.6 0 1320541 5065331.3 2006722.9 5527400.2 3270456.2 3830666.7 2655017.7 5865601.3 0 0 0 0 0 4470857.5 0 0 1639639.1 0 0 0 0 5372494.1 0 0 3701971.9 7105968.9 1842123.7 0 0 8895114.9 6499902.7 5741187.6 0 0 0 857366.5 0 0 3262581.2 0 2841562.5 0 2662967.8 1381920.1 1735900.7 0 0 6013263 0 7790230.4 0 0 5745058.1 4638498 1357476.9 0 0 4794355.2 0 0 5361603.4 3219293.5 0 0 3140414.1 6928608.3 8133154.1 1271029.6 2019986.9 2924707.1 0 0 0 1697840.3 0 5307385.5 0 0 6844697.5 0 0 0 0 0 0 0 2653803.6 0 1902270.4 2632324.1 0 5558464.2 3975421.1 2400424.3 2108935 1666150.5 5476444.5 0 0 1733809.8 1714919.6 0 2470977.8 3698144.5 3787658 0 7555687.9 0 0 4798063.7 0 0 2106869.2 1298834.7 0 6374349.3 3493257.2 4315609.5 1240369.5 0 10341821.8 0 5168589.1 2251585.1 8044809.8 6401271.3 5943121.2 0 0 0 0 4407223.7 257.1131_42.3 C15497 1-(beta-D-Ribofuranosyl)-14-dihydronicotinamide;Reduced nicotinamide riboside M+H Multiple InChIKey=MAKBMGXNXXXBFE-TURQNECASA-N 257.1131 42.3 3 257.1477_58.5 43324792.5 30558159.8 27641246.4 24107645.8 17637092.3 18192746.9 26788200.8 18425734.9 47903627.6 53015384.9 15121524.3 25409261 16413796.9 20157851.1 16515287.1 9430687 14228851.4 20512763.2 73286571.2 46434205.4 114088422.4 23544004.8 16383987.8 31062843.9 17642260.6 24579014.9 26223792.9 78912705.6 26061589.3 9886333.2 18656824.2 11508980.4 31590344.1 73006966.6 31474109.2 54481129.1 63992144.7 20936791.1 13746693.4 14731528.9 19564012 22704438.8 22151985.5 27145074.2 45887425 18595170.5 11270448.3 11339486.8 20656108.5 22869400.6 27472770.1 45539798.9 37299815.8 46421683.7 23958597.1 15101862 32589673.7 30697207.4 13566532.7 36287841 35750926 25880855 18759279.3 21148951.8 34155798.5 34944004 20650694.4 19385588.2 20147965.7 34869838.3 22803601.3 24428434.7 111110417.7 40269985.9 28614379.5 30406333.5 27868691.2 136958633.5 20059305.7 25159235.1 31093765 26065287.6 44333648.6 12178256.5 17129495.8 22334991.9 18482090.7 26094137.6 32673532.5 16626588 17569603.3 27362976.8 22833881.7 25458230.4 14812426.6 19782444.4 23282008.8 21328395 22214313.7 33137323.3 24254799.5 27619739.9 20587799.8 19265843.1 16293878.8 17959638 23436388.4 27380379.8 24608703.9 47936110.4 20938763.1 19069329.1 48113355.1 55937025.9 19900360.6 22472411.8 30299178.9 2788654.2 14503023.9 13244780.9 12482135 28758083.4 15430157.3 24244764.3 34766537.2 17359933.2 80121082.8 17651549.5 14526020.9 23409386.1 26894269.2 75193333.2 30628605.8 32989824.4 18155741.7 40817682.9 7334309.5 0 32620663.7 34280574.9 25775111.6 38332893.8 25127195.5 13255535 36561769.2 36523782.5 68163014.8 59735344.2 100007435.3 28231650.3 46185253 0 20865634 26717028.8 26570535.5 11093851.9 7655360.8 39055170.3 26735803 11418838.7 28862212 23840850.5 7626513.8 47081648.8 33682582.6 77936819.2 87427939.6 1404715.3 38677922.5 12134555.2 25064381.5 50235317.9 30336708.2 55161689.3 34013.2 19658704 26119538.7 35094825.3 68020560.4 65130643.3 41723342.8 36874587.8 0 19979711.6 2517363.1 27499783.4 45345942.3 40634256.1 49173942.9 27497892.6 18500773.6 14977057.5 31577859.3 4568688.5 40211247 25546751.2 31413584.2 37528280.2 36562861 64495102.8 22912375.9 17821783.6 52226724.6 0 31197762.4 38415108.9 38301251 27216689.6 33410249.3 86355940.5 27766007 10858639.3 48944503.4 40161701.9 48454755.4 34139392.9 38910112.8 36571302.6 7974283 45125845 25052913.9 24188809.9 34972327.3 36971870.2 10579988.1 15011276 16319799.9 18580054.9 0 23385530.9 46808598 35003887.8 21294906.5 0 71541785.2 29396098 37663902.5 10831595.7 42377475.3 19042922.2 35034323.9 21672981.6 12919466.3 16628169.3 11912665.5 19076277.3 24481175.1 257.1477_58.5 C20515 Pulcherriminic acid;25-Dihydroxy-36-bis(2-methylpropyl)pyrazine bis-N-oxide M+H Unique NA 257.1477 58.5 3 257.1779_32.7 38366231.4 6260065.4 13963854.6 14867514.9 7380346.8 4643041.5 29611610.7 825994.6 0 0 816518.9 9758330.8 6500111.2 5524105.5 0 795208.9 5560041.4 6839437.1 0 30594891.6 3294825 8772318.8 6826212.9 5337924.3 9777478.1 7502811.7 13461584.5 2975034.4 13697782.6 1470530.9 1257193 6806874.2 44989350.7 0 18201944.2 3372212.1 0 17318389.1 3512123.2 3054920.7 822440.9 20226065.2 14465289.6 40231950.5 0 7770331.5 840531.9 758067.3 9217842.1 0 2827686.4 49460860.8 0 0 16384398.8 2537712.3 29130334.1 0 44198 26870682.1 3314784.3 8953643.3 0 9911668.1 0 0 6631734 4813098.9 0 0 13596243.4 8680371.6 1652955.1 23210556.2 0 0 0 0 13373476.5 11358756 1919142.4 12214514.2 0 0 4451988.9 8825496.2 21778551.5 7781241.2 0 53324.8 1188945.6 0 1626996.3 14290860 4671869.6 0 29386955.9 21786613.1 0 25018859.8 12668138.4 0 0 0 0 0 8002374.4 0 5536720.7 0 0 0 0 3170403 0 0 27064637.5 0 3016505 0 10508687.9 4026913.7 5466364.4 20782830.2 8251699.5 0 0 10184132.1 0 0 0 0 3272750.6 10513891.6 28072081.3 0 13571173.4 4264906.5 2997997.2 1501499.5 15251275.3 0 11333730.1 2838824.8 17146665.4 0 46204053.4 0 1451094.8 28404781.5 0 875437.3 14504005.6 19236601.8 0 5355810.4 4761791.5 2506216.7 0 2374826.5 7066409.2 9096384.4 7089908.6 32013190.2 9133923.7 0 0 0 0 2576495.8 0 0 0 45542184.3 7885149.5 0 0 0 0 0 2344551.8 0 18146236.2 4748672.3 2587699 0 0 0 20050986.2 10014542.8 5395054.7 780914.7 24787922.3 19301882.8 0 0 23647865.4 0 2194660.7 14807980.8 11373732 8023240.3 0 154687.9 0 0 389991.6 0 4972800.7 0 17240275.4 0 0 0 1315166.2 0 0 92485.2 0 0 0 5440252.1 21097247.5 0 0 13048264.7 0 0 99058.4 0 0 0 9966900.1 927041.6 33443351.7 0 0 6748476.9 112073.7 42977903.6 22821957.5 12717994 9796425.8 0 0 3107483.7 0 257.1779_32.7 C06213;C07463;C08094;C08304;C12454;C20127 N-Methyltryptamine;N-Methylindoleethylamine;1-Methyl-2-(3-indolyl)ethylamine;Terfenadine;Rimantadine hydrochloride;Gramine;Anatalline;alpha-Methyltryptamine;Indopan M+2ACN+H;M+ACN+2H;M+ACN+H;M+2ACN+H;M+NH4;M+2ACN+H Multiple InChIKey=NCIKQJBVUNUXLW-UHFFFAOYSA-N;InChIKey=GUGOEEXESWIERI-UHFFFAOYSA-N;NA;InChIKey=OCDGBSUVYYVKQZ-UHFFFAOYSA-N;NA;NA 257.1779 32.7 4;4;4;4;4;4 257.2475_17.8 274452.1 125153 425892.1 133406.4 253382.6 340626.8 272626.1 266007.7 2151155.1 486442.6 385380.8 532243.8 254610.7 950200.5 285457.3 315813.1 388009.9 320431.3 522520.5 514437 734976.4 364573.6 323746.6 220009.9 287272.1 287696.6 268163.6 329080.2 455312.2 383866.5 348581.6 386546.7 518709.5 421649 380501.8 307148.8 443880.5 422703.7 189339.8 276752.4 333303.1 407013.5 303022.7 348162.9 256731.5 267247.1 381605.7 332807.2 166647.7 371220 300084.4 250553.6 214027 218723.6 515582.7 241708.8 552713.3 424148 296723.2 244711 270867.8 333009.6 375156.1 302412.5 519008.6 531405 214600.2 327131.6 470096.3 340174.3 356783.8 411266.3 220513.6 427531.6 77198.6 234475.1 374246.6 367268.6 186552.7 380448.9 186574.8 294946.9 263429.3 334751.8 378401.7 338014.4 264362.7 323274.6 323334.2 652973.5 2038884.4 534837.4 419964.8 298291 402372.3 404219.8 391928.8 329008.1 234308.5 543791.7 292311.8 226019.7 224648.8 235592.6 328398.8 261703.8 339975.1 352838.6 379739.7 350338.8 347136.1 392567.4 392631.4 349453.4 324227.2 446528.2 401252.4 388324.4 363687.7 380915.6 384567.7 0 365447.6 393967.4 423455.9 462900.2 437184 273237.9 414178.3 420198.3 364472.8 309934.9 373468.7 372807.2 2396025.6 361978.2 377655.1 484994.1 334250.1 304847.4 331211 429796.6 339463.2 299065.8 404457.4 407865.7 213569.9 381586.7 0 442439.2 304017.4 145833.7 0 95339.9 463259.9 419183.8 442752.5 372528.8 119746.3 307186.1 328165.1 345758.2 608696.4 291175.3 78860.8 359311.8 931521.2 570465.3 0 340976.4 529484.3 117748.8 265283.3 0 178072.4 212066.2 351388.4 390941.4 398486.8 225698.2 318831.9 467285.7 374484.8 1037102 692681.6 787966.6 587430.5 317805.9 93748.7 597233.9 546720.1 436256.4 615072.6 507725.4 679166.3 625395.4 128148.8 327211.9 586411.3 0 243947.4 283433.8 657662.9 242508.4 215854.7 404418.7 468685.8 314428.6 256473.3 225722.6 488953.3 279247.6 291621.4 134029.7 383964.3 487573.3 318709.4 502328.1 797003 520417.7 395139.7 490264.8 149639 33981.7 170341.1 98809.4 0 614828.8 1004067.9 216595.1 535902.8 536414.3 492654.5 663048.4 650533.5 510041.5 267089.9 515331 174388.6 308506.5 82137.3 1232440.4 308279.6 75290.1 260154.8 288475.6 357302.6 257.2475_17.8 C00249 Hexadecanoic acid;Hexadecanoate;Hexadecylic acid;Palmitic acid;Palmitate;Cetylic acid M+H Unique InChIKey=IPCSVZSSVZVIGE-UHFFFAOYSA-N 257.2475 17.8 3 257.9769_97.9 0 1445804.7 903724.1 1041750.7 0 0 0 0 0 0 0 0 0 0 595557.4 0 0 0 138039.2 0 0 0 0 0 0 1031115.2 745732 0 0 0 0 0 0 0 0 0 0 0 376698.8 0 0 0 0 0 0 0 0 0 601164.7 1204365.4 1864707.8 1839754.5 0 0 0 0 635112.3 655727.6 0 0 1208269.4 0 306904.1 641274.2 674850.6 0 0 0 0 0 0 265037 0 0 902666.2 0 490139.2 666527.6 0 514258.2 0 714004.8 1688136 0 1284060.8 0 636102.9 0 0 0 66202.6 0 0 0 1138912.8 0 288863.3 1118243.7 1155324.7 1506597.6 1437952.2 877426.5 1310225.6 0 0 0 0 0 0 0 0 589205.1 853641.8 486930.9 1734682.6 0 575831.6 0 0 0 400631.6 0 0 1034408.1 0 413967.3 0 489425.8 0 566349.5 0 0 293003.6 0 0 0 0 1518349.7 0 0 0 0 696743 0 0 0 2220510.9 0 1253830.5 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 511513.6 0 353391.3 0 776582.3 0 0 724426.8 2162771.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1198666.4 1463663.7 1083233 0 0 0 0 0 0 0 347091.6 0 0 0 0 0 0 461089.4 458827.5 1645640.9 0 0 0 0 991651.3 659526.8 0 0 0 0 502578.3 0 0 0 0 0 1130425.2 0 431847.1 0 0 0 0 0 0 1039891.9 857629.8 2340774.7 0 257.9769_97.9 C06873 Carmustine;Bischloroethyl nitrosourea;BCNU M+2Na-H Unique InChIKey=DLGOEMSEDOSKAD-UHFFFAOYSA-N 257.9769 97.9 4 257.9824_53.5 4393195.3 2160558.1 3155944.5 2171986.4 2569808.8 7333215.6 6327288.4 2402872.7 4128461 3294624.9 3675120.5 4092389.5 5818583.9 2874309.6 6242730.8 5131482.6 6439846.5 8365153.1 3328253.9 2874351.6 6642825.5 4724734.3 3225128.5 6833783.9 4252717.9 2832392.5 2683236.6 4768144.5 4095039.4 2596006.5 6613764.9 2568309.2 3451911.3 5545613.5 3009512 5541095.5 4687765.7 5767071.2 7218874 3823637.2 3051753.9 2978031.8 4554724.4 2291002.1 3080668.8 6228338.9 5622544.4 5921019.3 2359363.3 2372432.3 0 0 0 0 3279240.1 4009699.6 3589939.3 4053898.4 5366219.1 3475716.1 3364655.9 2813667.6 2480449.7 4274426.9 2897948 2018820.8 2935448.3 3722756.1 7697319.1 5438890.3 3138184.3 6437078.5 5710501.9 3600354 0 0 8709904.8 5978714.4 3990087.1 5099280.2 4459176.3 7664685 6394114 1601832.3 3364927.9 2751639.3 4152399.1 5991003.4 2648647.9 3750412.3 5726863.8 5298056.4 3204356.7 2851416 6576837 4344658.9 2276149.6 0 0 0 0 0 0 4780677.8 4580005.9 5006403.5 3617542.8 3425884.8 2689416.6 6974850.3 4847501.9 4443118.6 1575189 3437605.2 4550100.1 4117528.5 6284119.9 3065592.2 6519029.9 5309469.6 1939351.6 3961234.2 3418652.9 0 2968101.3 1808646.5 6999485.1 5390091.5 2856786.2 4819823.5 4614007.8 3194296.8 2123201.7 5043941 3936814.3 4772080.7 5121399.3 0 2851309.5 2038865.5 2905363 3042791.7 3590781.2 4621977.4 5610925.6 6971205.1 0 0 0 755425 1954184.5 945355.7 3076324.1 3476613.6 2793550.9 4067748 4278752.9 5672084.2 5199172.4 6000816.6 5061417.8 2547251.2 3856927 5464979.5 1785015.4 4142638.3 5845712.6 4639322.9 4648866.8 4321437.5 4976909.8 6927367 3996542.2 0 668681 2621693.5 3544514.4 5890195 7992645.3 5179357.9 4659263.7 5812829.1 3948436.7 3300188 3319339.1 5515106.5 5136273.2 4442432.5 4631669.6 2496261.7 5373114.2 4251789.4 5192354.2 2712439.2 4223971.2 3516975.6 0 0 0 0 0 0 4975118.8 2860252.7 6385505.8 4073135.7 4876074 5029038.7 6910776.6 4099902.4 4142018.3 6462592.9 3983963.5 1784118.5 4134240.3 4574195.6 5368853.9 5156168.1 4119742 4271803.5 3195231.3 5111714.3 0 0 2630136.6 2471294.1 2452704.2 2429413.5 5510060.2 4081787.6 2867055.9 3874963.4 5358959 8995424.8 0 4173813.1 4585992.1 3970168.8 7313854.1 2381104.3 5289816.8 1774788 4724733.4 1422250.2 2288050.7 1713408.7 3968757.4 257.9824_53.5 - - - - - 257.9824 53.5 4 257.9845_98.1 0 1241254.4 1536096.3 1599718.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1922818.2 1375943.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 603966.7 744064.9 2343940.6 4358421.1 3708906.3 2373126.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2232162.5 1947787.4 0 0 0 0 0 688941.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1353106.5 1280719 2465827.1 3414827.3 2106287.8 1603968.9 0 0 0 0 0 0 0 0 421088.3 0 0 0 0 0 0 0 0 0 0 0 1342962.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240760.6 0 0 0 1657186.4 0 0 0 2880764.9 1522029.4 0 950706.7 2348971.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 862342.2 0 0 393088.4 0 0 721880.2 0 0 0 1269204.5 0 764615.2 0 0 0 522767.7 940145.3 670159.2 0 0 0 0 0 0 2434919.4 0 2315946.3 2488511.1 1348903.9 1282952.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2217756.1 3696215.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345021.6 530799.1 805932.6 0 257.9845_98.1 - - - - - 257.9845 98.1 4 257.9945_55.7 6524328 3039832.6 1860237.6 2288091.2 6097767.6 2056398.5 3942259.1 3682590.4 4535629 2878913.7 3380232 3692718.5 4846375.6 3355489.8 2265607.8 2934605.5 2778794.1 4025880.1 3592409.9 2195808.1 2655967.5 4078556.1 2958441.8 3558137.3 2747223 3961461.4 2448084.3 5297594 2815055 2441466.6 3056565.5 3216516.7 6573946.2 2901033 2628593.7 3300004.2 2529532.6 2859122.7 2794892.6 3745011.2 4306725.1 3479198.9 6688254.1 5624016.3 5244675.8 4005057.6 5558287.6 6395361.7 3270810 2598960 3373423 1253705.6 3266868.9 2089996.3 3215014.2 4806773.1 4874055.5 4321156.2 4277321.6 3270483.4 3104521.3 2595006.6 3244176.5 8785640.5 2951543.6 4254185.2 3500555.2 3635679.4 3597508.8 3154548.1 8835448.6 3003164.9 3249782.1 3352552.5 1995119.6 0 3945732.4 3500342.2 3601982.1 3401803.2 3810307.1 4480447.7 4643637.5 3624103.4 3649979.2 3387687.1 3603419.6 3462380.5 3448948.1 3197247.5 3695281.7 3449867 2850337 3876015.4 3703022.3 3388228.2 3891011.7 2201059.7 3193053.7 3020017.3 3467490.6 3022395.5 2906358.3 3560360.8 3539274.9 3664862.6 4023370.2 3179586.9 3725259 3360079.7 3417454.6 3311203.2 2832933.4 4658061.1 3506522.5 3839489.7 3545504.7 4090998.5 3135870.5 10907570.9 3921724.3 2882079.2 3415020.3 3532914.3 3429592.4 3727827.1 5098125.5 3284863.4 3288434 3439683.6 3234435 2858011.4 3659438.3 2961073.5 3867510.4 5651323.9 4637125 0 2741016.7 6006581.6 4752964.6 2925254.2 4445221.1 4461215 3470148.7 2872887 3314509.6 2181151.6 1999350.3 3338939 3481021.6 3765741.8 2157732 2861342.5 5004566.4 5355825.3 3761987.9 3052669.3 3886013 3720634.3 3207180.8 3912281.2 4023091 2530801 2055387.1 2817803 3713875.5 3950684.6 3306889.7 2297704.2 3944475 3118743 3375558.5 1822663 2620118.2 3503891.7 3619542.3 3851523.6 2555700.4 5046508.6 8526226.6 3346391 2757061.7 4349141.7 4269236.3 3353709.8 3060062.1 3260570.5 3229559.8 3430893.9 3502450.3 3409011.5 3397922.8 3078658.2 2728539.9 5350101.8 4866739.3 2174400.5 7694174.8 7541727.3 3866264.1 1937022.4 2631890.4 4731741.1 2693958.7 3245327.7 3190291.5 3344424.8 2907492.9 3874200.7 4316809.1 3256247.6 3763853.4 3255691.9 4348386 4395472.8 6396556.4 3205118.2 7068769.6 2731932.3 3526933.7 3088352.3 1915517.1 2084708.8 3251576.7 4692946.3 3210529.5 2910094.1 3804002.2 3602162.7 3249852.1 3725386 2845625.8 3765003.8 0 3818636.7 3177839.6 2782304.9 4458446.5 3604944.5 2715677 3117748.3 3673062.3 1726509.6 2549416 6656806.9 3169221.3 257.9945_55.7 C10960;C18662 Triforine;Omethoate M+2ACN+2H;M+2Na-H Multiple NA;NA 257.9945 55.7 4;4 257.9994_94.4 816870.1 1083110.5 463336.4 0 0 761779.7 1571632.6 925489.7 839320.4 917735.5 790404.5 1217326.6 2458930.9 1866262 660273.4 3354373.8 1468967.9 942657.2 1804332.7 682873.5 2125761.7 494605.9 2855324.9 1078229.9 705190.1 506998.7 0 1316260.3 1806284.1 1529744 658941.8 2106147.1 1140047.6 846522.1 1567035.6 1745657.5 1351031.8 1199801.7 1321211.4 343244.3 1668430.4 1395228.1 608509.4 544335.3 5702514.9 475932.3 637304 3464044 599211.4 0 0 0 0 0 0 1441049.2 0 0 493789.4 1697219.4 602003.5 0 513516.3 604475.8 556418.1 3100556 515123.2 0 0 1683015.9 1070713.1 1653077.3 562737.2 703482.5 0 0 0 0 0 536059.6 0 2247657.5 2140997.3 0 659554.6 578711.5 577983.3 770569.3 0 565782.6 1591777.6 489700.7 658294.6 3040631.8 2535116.7 4608991.1 1002891.6 0 0 0 0 0 0 464078.8 329036.3 462401.5 1567826 238086.6 1612096.1 3379353 1015241.3 287334.5 1178498.9 1580386.2 3284231.6 286096 1122615.4 641655.5 1217532.9 1636532.3 3366736.6 1249309.6 1815825.6 0 2422320.6 3292696.2 1536114.2 3004129.4 780987.8 330239.3 1991788.4 836838.7 1890162 2174742.1 3100460.4 578948.7 2319055.7 0 1895381.8 337812.6 2742719.8 503809.4 305708.4 2192349.7 680773.9 1541981.6 335657.5 393191.2 0 2657966.2 847150.5 1745008.3 1055323.7 1387263.4 1000267.1 2738232.3 2865350.3 643325.8 127847.9 2230735.4 677902.9 2800836.8 1428796.6 1477365.2 2171968.6 2428360.7 2309928.8 836940.1 969951.1 1570271.3 3139214.9 2106413.4 1016627.9 139995.5 742944 1353549.1 1243297.8 42969.7 0 910625.5 810473.2 646407.2 2043907.7 3296905.7 1143871.4 1562814.1 2343359.5 2188086.5 0 2838355.2 1993306.1 778773.6 95877.1 43179.3 200423.1 2625129.8 603712 1265839.7 0 0 0 962857.2 448139.9 790676.8 375963.8 1717258.7 1511106.8 799236.3 1175431.2 1366391.1 355717 573661.6 398535.2 2197169.7 384126.8 1033464.8 850244 2338795.9 807965.3 436298.4 1941122.1 2781809.3 0 0 754314.7 692055 1713272.8 122139.6 3288435.7 1725317.5 1511807.4 378579.4 992383.6 632875.3 0 2650064.7 1568839.4 2200412 2384518.5 4458386.3 345791.5 1886335.7 2052204.2 1195708.8 464645.2 0 892444.9 257.9994_94.4 C18988 Formothion M+H Unique NA 257.9994 94.4 3 258.076_93.8 2973959.1 0 0 0 646733.7 562467 723186.8 791064.8 831298 668126.5 559064.7 575500.3 518367.1 677858.8 378536.7 406450.9 728931.3 840386.3 841713.9 746531.9 921614.6 789069 931632.6 548579 794462.9 813670.2 567075.8 2096369.3 1183089.4 739134.9 608608 712376.2 658813 758385.9 0 673250.3 477795.2 603941.6 505022 0 0 482906.4 580746.7 439801.8 657865.1 1031020.9 527405 556366 476825.8 453967.8 990194.9 3042256.5 0 1004667.1 573376.7 777078.6 614662.1 690593.6 0 751961.4 1024678.1 904972.3 515272.4 472651.7 806696.4 502889.6 431995.4 476893.3 0 565152.4 616361.6 697588.5 732827.9 648784.1 0 0 0 0 783714.3 981400.3 767708.9 760994.5 0 0 407363.2 741893.1 595444.9 351705.8 533845.5 510624.1 0 0 855770.3 481816.2 0 506150.6 624014.2 0 0 0 0 0 0 939700.3 1343941.1 1031477.7 797457.6 778006.4 0 592331 0 269583.2 0 363374 0 1012599.1 0 0 0 288488.2 0 0 0 0 0 573915.4 351756.7 0 496095.5 395158.9 0 610946.2 0 0 0 0 0 0 0 0 0 789746.4 707851.7 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 1756587.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 577978.1 0 0 0 0 0 0 0 0 0 0 0 0 0 352551.6 862114.3 0 0 0 514114.6 566676.7 0 0 0 0 0 0 0 0 917251.8 0 0 0 0 0 0 0 0 0 0 481261.5 0 0 0 0 0 1570572.6 0 0 0 0 294782.4 0 0 0 0 258.076_93.8 C04207 N-Benzoyl-4-hydroxyanthranilate M+H Unique NA 258.076 93.8 3 258.1099_117.4 17838659 476185275.2 402035105.8 427686946.1 0 0 0 3987581.4 2770556.3 6320519.5 0 0 0 0 0 0 0 3463833 20623812.5 12141102.3 0 15017535 0 476832.5 1878562.2 414795011.5 446721974.1 25379264.6 30360480.9 7521441.6 0 19638378.5 0 0 17942768.8 1843936.4 569336.3 755748.5 11677852 7413169.2 4016704.3 6745702.7 0 9443292.1 6404359.5 16513012.2 14035878.9 13721495 413403104.9 373162151.4 517513900.2 425560655.9 622229553.5 611864674.5 2373069.8 3217287.7 0 511947.1 0 0 9605643.2 1470161.8 13973998.6 2786520.5 8964493.9 0 7438948.6 0 0 0 0 2924883.6 0 0 409474438.7 469075845.9 0 1596445.1 9206085.9 2192785.4 18599114.8 3582939.8 15336229.1 0 6191426.1 8371449 5023341.6 7012842.4 1230874 0 6788564.9 13934763.3 10123560.9 0 0 8598244.2 7954177.2 251402516.7 260178526 331441048.5 206074745.6 194479529.6 186458528 19445192.4 28988372.9 26126080.2 22903982.6 27505592.7 22810352.8 30716472 22570509.7 31155395 23754097.9 24067035.2 24735382.9 22630206.2 22613104.5 19691252.6 25101547.1 18988491.2 25077777.5 23452370.2 26264064.7 176761971.5 21922535.8 32950738.8 50966241.8 25412412.9 21305743.8 25837106.1 24653256.1 25469968.1 27446275.6 38365718.1 23338758.4 26391758.8 24552835.5 0 22169043.5 26682572.7 24310102.2 29620147.2 28056185.6 25442470 27694306.2 50768117.8 466047721 557176145.8 1039546129 469534362.7 981946103.4 65801190.5 16734162.5 17991959.2 13249681.9 12644166.8 12091189.5 11294586.1 12703952.3 16732244 14101727.4 16744968.5 12481059.2 11287752.4 19920043 21870609.3 12470933.6 13928672.2 18900917 13374084.4 11439868 15885125.3 14697285.6 567063446.3 97456394.1 21639692.1 16900176.4 24027600.5 18816261.3 18641512.2 13615258.5 16979317 14317340.6 20568914.9 23063326.9 17180187 29846290.4 20488031.3 26199809.8 18122911.6 29919111.1 16884010.2 21987037.7 27248259.2 28398173.1 19906894 345798505.4 236245937.3 224790994.8 478644734.8 387029073.1 379194393.7 0 0 0 0 0 700864.6 9889735.8 0 9582617.5 8394970.2 33727304.8 6279494.3 1729724.8 947693.3 0 3139615.9 0 0 11593358.4 1988915.1 420911236.9 527633600.5 1801623 16119103.7 5821204.9 7046559.3 0 24921857.8 5822878.6 53647474.8 819464.2 0 0 0 7257286.6 18760268.6 0 0 16849441.1 10703042 11076194.7 277056545.7 272455752.6 329128260.9 22906603.7 258.1099_117.4 C07149;C12181 Tolmetin;Ismine M+H;M+H Multiple InChIKey=UPSPUYADGBWSHF-UHFFFAOYSA-N;NA 258.1099 117.4 2;2 258.1313_23.7 338346.6 0 0 0 302760.7 227417.8 469472.5 417244.1 413273.6 248875.9 347173.8 528075 451047.8 357390.3 644034.6 284371.1 480523.2 343728 393134.5 258712.1 361690.8 298120.4 367597 360196.4 351696.9 0 0 966767.8 1629097.9 370333.1 426459.4 439642.9 354636 554249.6 548943.1 275679.3 373625.3 365480 443596.5 190309.7 596516.7 50442.4 163468.9 140318.1 300135.9 277805.4 436539.3 268837.3 0 0 0 0 0 0 0 219322.2 225973.1 218929.3 0 225443.4 344962.7 236265 229661.8 991775.8 240751.4 219652 233818.4 225371.5 0 243497.8 243857.3 252081.8 257230.2 3388175 0 0 216787 754833.2 438128.3 221290.6 240375.4 532294.6 0 243370.8 234424.7 227200.2 243986.2 232667.3 256460.6 242368.7 517836.9 0 368569.9 2419458.6 238221.3 0 864652.9 0 0 0 0 0 0 219684.7 430812.5 0 0 0 211808.5 0 2274463.2 0 0 272605.6 0 159485.9 0 266079.1 1005497.1 192062.9 202778.5 0 0 0 0 120708.4 0 0 228111.9 0 0 757926.9 153247.8 201775.6 183359.6 313168.7 0 385546.3 212370.8 0 211349.2 0 328910 0 0 227744.1 0 0 0 0 0 0 2424679 188600.4 554782.5 359034.3 308597.9 181975.5 1762107.1 264750.7 303756.4 251054.6 195098.1 248457.1 0 0 204951.1 344545.3 213789 231578.6 323484.9 198174.4 273377.3 0 0 197368.1 0 0 317158.5 247276.7 261423.7 902845 200488.6 318414.5 0 328153.4 0 187562.3 0 486220.3 0 290485.9 200801.2 333354.1 168728.2 170276.5 0 0 0 0 0 0 0 653422.7 272286.3 228843.3 169613.6 219216.5 0 228211.3 320669.8 299779.4 3322112.2 0 216119.5 0 264644.4 228611 225778.6 247261 283284.3 265611 0 0 382302.5 0 661160.2 225776.4 234511.4 0 253851.6 0 242991.3 209669.1 423230.6 509806.5 452348.3 253290.3 268287.5 243685.3 0 0 221312.4 0 0 0 0 258.1313_23.7 C02008;C09222 Aspulvinone H;Melosatin B M+2ACN+2H;M+H-2H2O Multiple InChIKey=VBTAKMZSMFMLGT-UHFFFAOYSA-N;NA 258.1313 23.7 4;4 258.1506_63.1 6201863.3 8063959.5 5311833.6 0 8865727.3 27743333.9 23346569.8 9515432.7 5350757.2 6813306 17089254.2 9798405.8 28019323.4 7638791.3 31283257.8 10910496.1 4991559 5875784.5 8184196 7219047.6 14020715.7 17306890 5389392.9 6165315.4 11638762.8 0 23101254.1 11184548.5 8025220.2 11887134.3 5198658.1 10756187.4 4798785.3 5536510.2 6888686.8 10373387.1 7246903.3 5411629.4 9300810.9 61439499.8 6063674.5 12813636.5 16006598.4 6739387.8 6098740.2 4461038.6 5300204.7 8619344.6 6388090.9 13342639.1 0 0 23384436.5 0 2348012.4 5671915.9 5914699.5 3885863.1 8857487 7582396.5 15331748.9 13754625.6 24758395.1 7691593.7 10357178.4 3993336.1 5451331.9 3329615.8 3894224.4 21147169.6 4080757 8251787.7 18133392.5 5863665 15951068.9 0 33052291.7 33621612 2494508 10131961.3 10570771.4 8895371.3 10589149.3 16288284.2 39211311.2 2132265.9 8069876.6 7248389.8 6082095.5 12174398.7 3368958.9 19741532.5 4901739.9 4278427.3 0 17748504.2 17819758.1 0 0 0 0 0 0 10461495.6 5621604.4 8506574.4 18783342.9 7724673.5 5453743.1 10630803.8 11068585.2 49128606.9 9592007.1 6348017.1 3781654.9 3503535.8 5277014.1 7277097.8 11280748.1 4540771.4 6992453.8 11243336.3 10971026 0 4425510.7 30768422.1 13525000.4 14051178.8 11071192.1 10614059.1 6057621.8 11851480.6 6167000.3 5325654.7 40961970.4 6673320.9 9965336 0 3817489.9 25977791.8 4524097.9 6938323.2 5298337.1 9121151.6 8549017.2 17915190.6 0 0 0 0 9213291.3 0 7781484.6 6151957 8548157.7 4678259.7 5042496.7 7490332.2 12344748 12950121.1 11996850.8 6954585.1 17420432.3 9791659.1 7767360.3 8799580.7 8734993.8 4272040.3 5827394 26761635.8 6134811 5583662.3 7738327.9 27306133.7 0 4758772.5 6637471.5 8207235.4 6769410.5 9299792.7 10574446.9 5353379.7 51295104.4 4656510.2 27739853.7 5548210.3 10780704.1 8421929.9 7593854.6 5864832 8538381.8 8662551 7951772.4 45979023.4 9710532.6 5647398.9 14980080.9 0 5339082.5 0 18606759.2 0 12069764.6 0 15094144.3 18217436.7 4566619.2 7594317.6 8652460.1 6604747.2 5930911 24757792.9 6450526.1 23877120.2 5285625.7 9052908.8 5457294.4 9356442.6 7273842.5 13936584.6 12084754.9 1535305.7 0 0 5679875 9429174.8 36211039.1 1218342.5 12052981.5 11468605 12326227.8 11705892.1 4762061 13085017.9 0 3936932.4 8871723.3 1372214.2 5086248.7 3995525.1 16381537.5 27280830.9 7028660.2 0 0 0 8297485.5 258.1506_63.1 C10591;C12243 ()-Elaeocarpine;(-)-gamma-Lycorane M+H;M+H Multiple NA;NA 258.1506 63.1 3;3 258.2794_20.9 2311613.4 18451778 5243920 5725829.2 17957093.1 2441727.3 3226260.2 638813.9 693328.1 753708.1 3528152.8 6587893.5 883713.2 21553248.3 1379278.6 853514.4 750312.6 5236387.1 890884.1 923089.6 1937980.6 953128.3 973653.5 1444410.9 2418880.8 2173209.8 1502049.8 933625.2 4395091.7 1613089.9 3125524.4 877105.1 765708.8 1329063.3 2075209.2 2644682.7 862569.9 1209465.9 969537 830665.8 1066432.9 1296555.4 1261156.8 823239.3 620696.1 9060593.6 783555.3 2034535.2 2141583.8 2073730.4 2840772 1055276.8 2753796.9 3426935.7 673831.5 3041577.8 2116800.2 7213034.8 104008 129174.5 4797511.3 1538983.3 1093762.3 8682457.8 1628126.2 375117.2 4409954.9 274446.6 3061490.5 22016610.5 1677232.5 147645.8 66609.9 1147107.3 2766280.1 2673944.2 16644990.7 3650982.6 1138834.5 7781177.6 871464 5792625.7 3746488.9 2699862.6 773649.8 6154299.8 72130.9 319233.2 2682267.3 1024577.6 69531.3 466717.4 282833.3 751562.4 309019.7 181427.8 15748698.4 1646343.4 1815401.7 612813.7 641066.2 2084887.2 2994671.4 694794.5 7972516.7 590409.4 10530905.6 609656 340846.9 635952.2 448101.4 529823 297862.5 245214.1 760195.5 935880.5 16818281.9 316166.9 14912096 268218.2 561730.7 877388.2 2866657.6 2438705.5 13034433.3 8580213.6 573726.9 6335504.7 1480354.2 447160.6 15876775.9 582962.9 1271914.3 524014.6 10674717.7 6308019.9 3552062.3 5825599.6 972792.5 310436.3 816423 987504.9 1678165.8 808222.8 1295940.2 797323.7 1258757.1 1409029.9 1574813 472916.2 3189752.8 2132687.5 6061682.4 987279.5 0 20362210.1 2416703.1 135034.6 0 552478.6 275942.3 0 76161.9 6646300.8 33043 1695839.1 0 343986.7 193748.6 10733408.1 6098998.5 453748.7 3147401.6 2980297 3660099.5 4343592.3 14325853.2 2375207.7 452359 4031651.5 380303 1816645.2 297208.2 0 10282.6 274783.8 196337.7 1562957.8 557053.1 3965327.5 280228.3 12136998.1 389443.1 7709921 532818.1 4851766.4 6786795 6016596.7 1247713.5 10986214.4 1109597.9 496973.4 4053879.4 5868647.1 5294941.7 1102828.4 21280610.6 3845686.8 1949474 2637071.4 3047903.5 1034299.1 3087477.1 7809211.9 1191593.4 1549382.9 1277321 1096818.1 5199360.2 1491897.4 1092777.9 1471766.4 1741189.5 1646300.5 927786.8 1216874.9 1310623.7 1569934.4 3562714.5 1779713.4 1975861.6 832686.3 1990214.2 4848700.1 2702133.9 1511570.6 3897655.9 1153036.9 2916049.1 4562042 1253777 673764.7 740502.1 1139912.1 806385 1209308.1 1951759 258.2794_20.9 C00517;C14499 Hexadecanal;Palmitaldehyde;12-Epoxyhexadecane M+NH4;M+NH4 Multiple InChIKey=NIOYUNMRJMEDGI-UHFFFAOYSA-N;InChIKey=DCAYPVUWAIABOU-UHFFFAOYSA-N 258.2794 20.9 4;4 258.8179_56 141154026.7 93329693.3 109838212.9 111026943.6 147428400.8 161803800.6 162963885.5 152994122.6 163892632.4 155026235.6 175671916.4 156177544.8 158292531.1 155650337.8 161315579.1 161099516.6 151778156.9 155363890.3 163684741.7 160022870.5 158870936.5 157988449.1 159039418.8 171025163.2 163801097.6 115504170.8 116170588.8 139165391.2 170489124.3 178644855.1 155948676 159786602.2 163325101.6 149321723.6 184699448.2 159808481.7 160631066.3 164725924.8 159359483.9 155174782.5 173056563.4 156348348.9 160459240.4 149803887 148440543.6 172689907.4 157977461.8 145447648.6 114875269.9 110597266.1 97463313.8 109380613.8 130168379.8 130074260.1 158321112.5 162533307.7 151617811.5 151741288 171520847.3 158747205.2 168390404.1 180362732 169083307.1 156060611.3 169174583.4 188837862.2 160952531.2 157508885.2 174999632.2 176265758.7 162561167.6 152100729.3 151504084.7 165977692.3 123617434 124931629.6 160518253.7 167229492.2 158138275.4 164778017.8 161286373.7 174771067.3 205003643.4 151715674.5 161623271.9 145970257.2 149041190 155077254.5 155113861.1 136221332 170603907.6 148596258.6 124919110.4 164279140.7 153489625 150653049.2 146132386.2 110127802.9 107925718 101305895.1 93932795.3 106710891.3 104831791.9 174418939.9 164640983.6 160101148.1 175123176.1 147055412 161245472.4 175306158.9 177523091 161090662.3 170502686.3 159901229.6 174751083.2 144481066.5 168432809.9 148951770.5 148625550.3 152284080.3 149479495 173342106.5 154442298 102679092.9 161063089.2 147835493.5 172782577.1 146082941.8 151465572.1 145515699.1 149068777.5 144808065.8 173148515.2 162638906.9 144308093.1 158461183.5 157078430.5 0 151307263.9 151459319 156056937 153148659.8 148544083.4 141199496.3 171063776.2 193331570.9 144325329.1 144972367.5 118740359 99343693.7 140450020.5 77146442.1 145711297.9 149049864.1 152384170.9 159599805.3 148282906.4 143459087.6 127775708.1 168264337.8 154876573.6 150712250 157497802 160343679.3 176011029.1 196209587.8 158493174.3 154881744.2 166933650.6 160959471.4 155809946.5 162376007.3 163986696.6 135718542.3 92965281.6 160015444.8 166204387.3 166925342.4 159114218.4 167775902.2 169731169.9 159527153.1 145819801.1 156762752.6 145896775.4 149741984.2 159050651.3 141880707.4 158396393.1 152998213.4 146476348.6 156013148.8 141474618.7 147014082 161630666.6 159551284.9 159113177.2 150690517 99943785.2 108151052.9 114676136.8 110588872.7 162135078.6 174287637.4 170740020.1 170184573.4 175374237.6 177057284.5 163206037.4 159288869.8 166086509.7 169084400.5 158310244.1 170155557.9 162521109.6 172618340.8 161046528.8 160842791 149291972.7 164478820.3 160147163.6 166250713.3 121949986.1 118362803 163005796.6 161989553.3 172300587.4 160436882.7 148031004.8 156630610.3 154619938.1 130851880.1 150454549.5 147097391.9 0 143480037 144618093.5 160608775.4 158386190 158036223.7 155436384.9 158796997 145711248.9 112158023 107427392.8 94344423.7 149591743 258.8179_56 C13827 Chloroform 2M+Na Unique InChIKey=HEDRZPFGACZZDS-UHFFFAOYSA-N 258.8179 56 4 258.8995_57.4 3940652.7 16577335.7 3504374 4790237.3 0 0 544574.9 1856874.3 0 1626606.3 0 16997453.9 2787189.5 3116561.8 477425.2 678954.6 6188892.5 2535811.1 2518239.4 5860140 5985903.2 7165684.3 0 4498564.7 8363274.1 5723648.4 6908588 1837464.1 12121753 3188445.6 4159240.2 0 7418409.9 4224468.3 0 10378321.1 0 3816208.1 4731018.8 0 4370517 0 5892886.8 0 4411699.3 5772708.9 9498888.8 8703513.7 7391998.1 22055849.1 16625173.9 20892830.5 11559510.8 11594096.6 9370443.7 6901281.3 3469226.7 4756515.1 2889687.8 3455548 0 0 0 3555721.5 0 0 1218094.6 3689953.7 0 0 0 11861189.7 4530215.4 3875488.4 13129539.9 8160136.8 782906.5 3685727.8 6522829.3 2704891.5 6589129.4 2976013.2 9720069.4 3242965.1 0 2304770.2 6308472 3933756.9 0 3450707.2 0 2838161.2 1247758.1 2227507.8 2992286.1 7763978.7 0 7971681.2 10048671.7 19884515.2 19711202.9 10445205.9 9595511.9 10081081.4 3130944.7 5863611.7 0 7524359 0 0 0 3820085.5 2669448.3 6865364.5 0 6668230.2 7245359.9 6119236.9 4166302.6 9697568.8 3602538.8 2879071.5 0 10755533.8 3232410.1 6774140 1227191.7 3322848.9 6176902.9 2830024.7 7333266.9 3691441.2 3274897.3 2042160.3 7786898.4 7074348.5 5292022.3 0 5947832.3 5362695 0 2185246.1 3549681.2 0 3101012.6 0 7900537.3 8083694.8 21814861.4 10571466.2 8420893.4 9326128 5803567.3 2784083.3 0 3292363.3 4088080.9 4160254.1 3387545.4 4284510 3016015.6 2803790.5 4577001.7 6941025.8 2810384 0 5551465.4 6789590.1 4237644.8 5572766.8 5523367.1 4257466.2 4665338.6 8266127.2 7973687.9 3797499.9 0 6039964.7 4596821.6 0 2911903.2 0 4580336.3 4678936.5 3163953.9 7665825.7 0 3801101.7 5542852.9 3045842 0 5580295.6 3780451.2 3435533 2890329 5296720.7 37242101.7 5874116.6 12363305 19238079.2 12419830.4 12683740.1 2202.6 0 3057108.1 3045516.2 0 0 7492920.7 5872125.8 8614124.9 2706635 2262408.7 6243402.3 235352 2195858.6 2968082.1 0 2653925.5 0 0 0 12647791.9 12846132.1 0 1876895.7 0 5004673.8 4435804.5 1480091 5415735 4651764.6 9682144.4 9710654.4 0 3277150.1 6377295.5 2670645.7 3053565.6 7726982.6 1162333.5 2927913.6 0 12441819.5 11867245.5 15984956.5 3163441.7 258.8995_57.4 - - - - - 258.8995 57.4 4 258.9806_81.1 4031833.3 4047443.8 3651495.8 6423691.4 0 0 2165405.7 0 0 0 0 0 0 0 0 0 5608766.4 0 0 0 0 0 6027075.2 0 0 16056328.9 26220007.7 0 0 0 1214171.6 0 0 0 0 0 0 0 0 0 2592750.3 0 901316.2 0 0 0 0 0 4423915.8 1165733.1 2550185.7 6410414.2 25964749 22947917.9 898555.5 0 0 1054844.4 0 672161.2 925475.9 0 0 0 1395873.7 913171 0 0 0 0 0 1663616.7 1015093.6 0 22952477.7 15466257.7 0 0 0 793279.8 0 1943301 1238875.1 827810.4 0 0 0 0 0 0 0 2642315.7 0 0 914697.5 0 0 12682441.4 14653653 4927505.8 3637169.8 16852243.2 16434919.5 8323.3 0 0 0 0 0 0 426525.6 0 0 0 0 0 0 0 0 0 0 0 0 14233730.8 0 2525721.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3795558.3 0 19815295.1 17567510.7 3544218.3 1267598 12620952 840859.2 0 0 0 0 0 0 0 0 0 0 0 0 0 1179035.5 0 0 0 0 0 2080747 0 25649521.2 3672504.4 0 1269040 0 0 0 0 0 0 0 0 0 0 0 1334425.8 0 0 3572692.5 0 0 0 0 12394737.4 3095605.7 1118263.8 1604422.6 14101766.8 14331297.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21193627.3 19691393.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2960597.7 0 0 3844297 6607345.9 743175.9 0 258.9806_81.1 C14182;C14268 13-Benzenedisulfonamide;m-Benzenedisulfonamide;Fenpiclonil;3-(23-Dichlorophenyl)-4-cyanopyrrole M+Na;M+Na Multiple NA;NA 258.9806 81.1 2;2 259.0047_58.3 6010468 8446974.8 3812703.2 2582373.2 9283826.5 7272731.9 5893525.9 9347616.9 5934475.7 11720665.1 7452347.2 10828535.5 10438698.1 8860249.3 7588832.3 6079149.2 7922570.7 11622286.6 9575202.4 7875417 9248384.2 10244064.2 4996649.6 7168160.3 7846582.6 3020778.4 5188064.3 9693798.4 12710019.1 7202771.8 9043200.6 10110519.1 5507267.2 8219040.2 8470683.8 6518168.6 8147750.8 4923165.7 7321593.6 8681459.8 4860343.1 8159473.7 7270256.6 6320161.8 10697632.1 7834434.5 6728995.3 7309063.3 3698337.4 7314292 3009324.7 4638846.8 4775454.6 3812377.5 9821200.6 9502343.7 6553345.8 6949269.2 9728354.1 9821111.9 10986959.8 12418400.3 9564191.7 9874935.9 10138273.5 8051990.4 6661324.6 6969200.3 10438287.8 10114397.7 10119335 6945732.7 8310147.6 6448742.7 7579866 2265767.1 7744106.4 9216374.7 9878067.8 7628127.4 9367166.4 7697803.9 10652355.8 4364229.7 6968040.2 4892052.2 7619693.3 9452872.1 9843721.2 7296848.3 5111608.2 7070557.3 3261401.6 5229944.6 4622461.2 8084068.9 7416727 5800083.7 4205506 6139979.6 4613228.5 5602030.4 2960079.5 8759159.3 8820769.4 7188444.6 7549205.4 7423175.8 8041300.4 12849894 10785152.2 6919072.7 12261677.6 9719716 9899936.3 9254029.2 7320278.7 7755296.1 6850343.7 6968381.9 7328388.6 10304153.5 9512205.2 2818026.5 5577690.5 6177792 8931937.4 8664454.4 6957485 9318183.7 5972884.9 7964315.6 6738752.9 6462408.4 6116536.8 7023503.9 7287031.5 0 7158848.9 5927496.8 9205959.2 10001184.8 7339310.5 7205514.9 10153396.8 11912372.9 6283068 3217203.2 3861394.9 3536783.7 3991299.1 3055436.6 11808586.4 6886155.2 6058984.1 5882331.1 3968022.2 9377698.3 8954829.8 7057319.5 7982688.8 8476110.3 7695048.8 7076805.5 7905677.5 10346098.4 5550249.7 6526944.6 5422113.3 4766786.1 6413240.8 8046792.7 8618628.2 4437598.8 5331099.7 7862876.4 9426212.3 7369442.1 11489413.3 11323101.3 6022046.4 9840173.1 7457273 8181492.3 8904726 8781705.3 8628713 6910596.5 9817245.4 6233725.5 9780531.5 8173227 11622445.3 11013271.4 9479206.6 9375946.3 4207675.6 3481345.7 3207385.1 3061760.3 3299463.1 3348603.9 10326740.2 10381494.8 7307993.2 9679361.9 8250094.1 7663927.8 9503379.3 6411276.3 7935510.6 7171299 9682750.2 7250423.7 7933156.4 7235729.6 9112042.4 12936908.5 8723976.6 6229788.1 10168288.1 9472346.7 3829686 3761884.2 9336999.9 9745204.8 8934232.2 7714351 6894467.2 10542191.9 13098171 8149746.1 7193632.3 6573049.1 0 6069456.4 8031612.7 9235836.4 5393786.9 6218788.3 6827780.8 6704748.1 8448652.1 5711684.8 3219226.3 5730009.9 4461304.7 259.0047_58.3 C06229;C06641;C14611;C18378;C18806 Fe(III)dicitrate;Iron(III)dicitrate;Bis(4-chlorophenyl)methane;DDM;1-Chloro-2-(chlorophenylmethyl)benzene;Menadione sodium bisulfite;Quinclorac M+2ACN+2H;M+Na;M+Na;M+H-H2O;M+NH4 Multiple NA;NA;NA;NA;NA 259.0047 58.3 4;4;4;4;4 259.0278_75.7 4864064.7 489373 1340203.1 1380508.9 4490665.6 1543516.5 1150530.4 2432511.7 1832040.3 0 7372880.6 2626161.6 2728199.9 1416730.2 2884823.6 3376961.2 1396505.4 1708783.2 1860960.7 1382998.1 1304032.7 1465515.8 1102159.1 2085718 1296594.5 1243623.2 893664.4 974485.6 1423191 1597870.6 1350493.4 1172139.2 2135977.7 2686984.8 2860103.9 1542825.6 2716863.7 2162118.4 1378163 3191345.9 3345696.1 1489232.6 1800502 884618.7 1198778.3 1408262.6 3272009.4 823167.7 1077587.1 2524866.6 212243.5 460115.1 997101.4 926502.2 1627563.2 1621619.7 1534903.1 1597438.1 1272007.1 2936091.9 1594848.3 1492974.8 2361455.6 1592906.1 2192117.4 4946987.7 1292118.9 1588079.4 1348404.7 4055224.5 1355901.6 1529478.8 1586978.7 1390832.9 0 890323.3 2089940.6 4402738.8 1315607.1 3772065.5 1465195 1795932.6 8175990.8 2109316.3 1403449.5 1195406.7 1575446.4 1494312.8 1544625.2 2018808.7 1681441.9 1401421.9 1054440.6 1441512.9 1527836.6 1314995.6 1494112.4 1269913.3 1306713 0 941419.5 1382497.3 1292749.7 1786413.3 1730812.6 1834777.9 1792989.9 1820178.2 1459090.7 1486204.8 1746981.7 1616357.4 1879901.3 3751315.9 3150436.7 1422801.6 1649680.1 2005339.8 1339505.9 1287953.1 1370104.3 1842233.4 1623952.6 1083606.7 1607879.1 1488486.9 5544419.5 1604020.9 1928046.7 1379015.7 1745238.3 1502889.7 1611892.5 1930236 1804354.9 1524194.5 2077702.2 9444736.6 1493511.5 1699575.5 1592530 1503803.9 1395165.8 0 1881819.4 1566246.1 1196715.6 1373183.9 894949.3 0 1226851.2 1298881.2 1299700.4 1692427.4 2299233.1 3127908.4 1648833 1992097.7 4305455.3 1318301.3 1981602.5 1551861.1 1935535.7 1902962.3 2165660.5 6114577.3 1607375.4 2980611.6 1633030.4 1841145.6 2223521.9 3951393.8 1651202.2 1017567.9 2164455 1731607.1 1708004.3 1439047.5 624032.9 4508123.5 4349043.1 4007682.2 1983620 1423424.5 1190026.8 2639780.3 1532141 2142270.8 1331752.4 1580260 2104639.9 1992755.9 1192685 1025125.3 841822.2 892598.2 1173192.9 1476640.5 84907.2 989469.7 1457077.2 1334156.4 1597480.4 1751927.6 1593756.5 1626510 1521449.5 1677849.7 1733905.7 4860175.2 1558244.4 1566534.5 1420045.4 1592641.9 1569939.9 1551568.2 1589911 1470992.8 1506169.6 1528281 1641205.3 1619449.8 1375482.5 1420320.1 4339004.9 1448411.1 1590207 1577290.9 1809750.7 1507585.4 1453984.3 1359581.4 1785232.1 1922701.3 8469321.4 1775444.9 1519789.3 1734808.3 6929266.1 1684923.9 2029918 1613894.9 1649132.9 2544783.3 1449161.4 1277480 1767980.5 259.0278_75.7 C06819;C11119;C13673;C15627;C18672 Amifostine;3-Nitrosothiazolidine;N-Nitroso-13-thiazolidine;(S)-ACPA;(S)-2-Amino-3-(3-carboxy-5-methyl-4-isoxazolyl)porionic acid;GW 9662;2-Chloro-5-nitrobenzanilide;Methylmercury;Methylmercury ion;CH3Hg M+2Na-H;2M+Na;M+2Na-H;M+H-H2O;M+ACN+H Multiple InChIKey=JKOQGQFVAUAYPM-UHFFFAOYSA-N;NA;NA;NA;NA 259.0278 75.7 4;4;4;4;4 259.1133_116.9 0 34353342.2 30284446.6 31853586.2 0 0 0 1211515.4 1448481 0 0 0 0 0 0 0 0 0 1117057.1 430731.9 0 250522.7 0 0 0 35822844.4 33888893.1 829790.5 0 0 0 0 0 0 0 1614558.4 0 3778181.8 2410222.2 0 0 0 0 0 0 0 811946.4 1891648.2 30023858.1 29541095.3 39572476.9 34983482.5 51286515.4 52351230.2 0 0 0 0 0 0 0 0 204479.6 0 0 0 0 0 0 0 0 384999.2 0 0 34265569.4 38180160.9 0 2152775.6 60508 0 1133373.8 80851 0 0 330901.4 0 0 0 0 0 0 1340452.3 0 1107735.3 0 0 0 18484077.4 20551889.4 26659635.5 21787265.3 13571674.1 18367942 8238314.7 3489988.8 3615988.7 3483923.3 4022695.8 0 3734316.8 3795390 3677392.1 3832645.3 3715645.9 0 3072297.6 0 0 3344929.3 0 3574007 0 3957355.5 17172486.8 0 3932774.8 5845872.2 0 0 3872521.4 4178126.9 3796485.5 3816260.2 4277073.3 3898103.6 4008650.6 3695546.1 0 0 4222889.1 4079793.2 3750192.2 3451922.7 0 3724004.1 5311302.5 46048383.4 54203013.9 100681831.3 34166238.1 73754415.3 3932845.8 0 0 0 0 0 0 0 0 0 0 0 0 0 2100515 0 0 0 0 0 0 0 39519145.7 7045767.5 0 0 1719738 0 0 0 0 0 1437851.4 0 0 1548133.4 0 1656328.1 0 1807012.1 0 0 1984826.5 1701943.2 1238510 24409601.6 24869631 15850171.2 38636776.7 30975417.8 31289561.4 0 0 0 0 0 647340.3 400877.1 0 640929.5 920023.1 3264703.5 581068 0 406171.6 0 0 0 0 737151.1 0 34355630.8 39838792 0 1811996.1 365923.8 766569.4 0 1443588.5 0 3494184.6 0 0 0 0 0 1198106 0 0 1186129 1182677.7 2106475.6 21407448.5 21448398.7 26054750.1 1430167.9 259.1133_116.9 C07149;C12181 Tolmetin;Ismine M_[+2];M_[+2] Multiple InChIKey=UPSPUYADGBWSHF-UHFFFAOYSA-N;NA 259.1133 116.9 2;2 259.1516_95 707956.5 451579.6 763610.9 1526041.3 680665.3 1551905.6 676082.9 265355.7 923264.3 698531 1638465.6 823567.5 609105.5 774395 565412 516933.2 795769.5 544575.5 586447 817258.6 642048 587375.5 1286368.5 881194 631133.6 471313.7 562444.3 1049272.7 746302 839235.5 1364866.2 844785.4 745082.4 672094.7 1447397 475525.5 939666 1008587.4 631682.2 940992.7 807508.2 549278.4 742874.9 933418.5 1756485.3 844926.8 789478.4 712029.3 890506.9 5616405.1 11262526 10661690 0 0 847308.7 679638.1 739868.1 653824.4 661110.3 888341 843027.5 1193632.4 683923.9 716389.1 939345.6 912953.3 732872.4 802554 816771.8 934786.6 971413 616360.9 749287.1 915807.3 0 0 839625.1 667645.6 967311.5 688129.9 849463.7 842206.8 1103373.9 1003004.3 848554.5 857490.4 1286888.2 844261.6 829800.5 775658.5 702038.2 908877.6 982691.4 657179.6 724794.8 567784.1 630280.2 6681114.4 923339.7 1116384.3 4977620.2 0 0 534059.8 1175597.2 1043610.8 446453.8 383208.3 486201.8 590650.5 2070637.9 2845035.6 971296.9 1224864.8 785089.4 1166916.8 418198.5 1677051.4 921491.1 710587.5 706909.8 574170.5 1180771.6 852322.6 1022579.3 1497544.2 348495.2 372118.9 866093.8 1464951.4 820209.8 648828.7 1179142.5 714276.8 1223737.7 1177974.6 750529.6 178737 1221519.7 1458205.8 1166872.2 850810.1 1196066.8 965714.1 1290302.2 424897.2 0 2414160.4 0 1412662.8 883559.8 1240557 1156125.9 218609.4 1231995.1 212485.8 1198199.1 572916.7 452943.2 893077.4 1209145.8 827213.3 1071598.5 620604.2 692474.2 1319106 825691.3 861104.6 539933.6 511168.9 609998.2 613738.8 817729.8 1576420.6 1208080.9 632395.2 621698.7 814512.5 575355.4 577587.4 1045688.6 930809.2 851133.6 1172959.9 780457.2 842971.5 1711286.8 515076.7 1214768.1 715456.6 1350838.8 1107237.5 572971.9 635644.2 2019226.1 881616 1288995.9 390715.2 11658347.4 0 119597.4 3221248.9 1236194.5 597950.4 1538955.1 1481676.4 624054.1 355222.3 1619719 0 794426.5 702936.7 783593.3 1345186.2 0 931681.1 1999554.7 540361.3 368517.4 827385.2 864256.1 1345823.8 589914.6 0 2502976.2 492110.1 833894.6 1026079.5 871183.3 1298339.6 1335411 774530.6 1933916.1 750864.2 1058381.2 954847.1 975397.3 2350433.6 0 1612863 1255406.1 1072959.5 733676.3 669123.1 1299237.6 746601.1 1090194.8 259.1516_95 C00272;C00308;C03019;C05730;C09058;C09075;C11991;C16696;C17029;C20264 Tetrahydrobiopterin;5678-Tetrahydrobiopterin;2-Amino-6-(12-dihydroxypropyl)-5678-tetrahydoro-4(1H)-pteridinone;L-erythro-Tetrahydrobiopterin;Canavanine;L-Canavanine;2-Amino-4-(guanidinooxy)butyric acid;Phorbol 13-butanoate;Glutathionylspermidine;N1-(gamma-L-Glutamyl-L-cysteinyl-glycyl)-spermidine;Ajugarin I;Clerodin;3-Deoxycaryoptinol;L-Olivosyl-oleandolide;Dolichotheline;Nigakilactone C;Quassin;L-threo-Tetrahydrobiopterin M+NH4;M+2ACN+H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2H;M+ACN+Na;M+2ACN+2H;M+NH4 Multiple InChIKey=FNKQXYHWGSIFBK-UHFFFAOYSA-N;InChIKey=FSBIGDSBMBYOPN-VKHMYHEASA-N;NA;NA;NA;NA;NA;NA;NA;NA 259.1516 95 4;4;4;4;4;4;4;4;4;4 259.1517_221.9 1221320.6 1447052.2 1639625.3 1338600.4 1036822.1 2005575 1422614.9 912168.3 706035.6 496177.1 1579304.1 794157.5 963190.4 1309709.9 769037.3 1076825 1331867.6 1358171.4 1151282.3 605342.7 1031121 1368324.2 1748840.7 1226232.2 719231.1 1025256.5 542697.9 718404 1038717.2 1214200.4 823194 921490 1237137.4 1708652.6 1210310.5 1329631.5 1123292.4 1685482.6 751304 326231.4 540873.1 1464709.3 1313184 1533187.7 1050998.8 747005.7 1613374.8 778470.5 855941.7 635058.8 1053077.7 0 0 0 583621.1 450484 792977.2 993937.7 1092383.8 746904 1222912.1 1175596 499412.6 1414360.2 1248561.7 849879 1045180.5 1423890.8 1623560.4 829802.1 1323105.8 1096841.6 586291 575748.5 0 0 939861.3 842367.4 1218050.5 620449.2 1837576 1087230.5 1228037.1 2049616.3 785380.1 909798 1056553.9 1201208.3 726729.6 1698590.4 1059118.8 1300476.9 1077212.3 1078942.1 952971 1156349.7 939657.7 1143518.9 1760906.1 1896954.8 1967713.7 0 0 928491.7 1113431.2 1075500.8 1794774.3 1029865.8 1161047.6 522313 1024509.7 897670.8 923536.5 1137314.3 574085.7 1079577.6 497752.5 1174621 1315453.1 798658.3 1275613.5 888420.8 635442.5 1721294.5 914553.5 1057067.4 763253.1 1643321.1 1007914.8 700437.4 1335303.6 488400.9 363129 1387965.6 1303725.9 1201097.6 1107897.4 1573859.9 1080248.2 1190384.8 1276271.9 1214528.5 949729.7 1190002.1 1078588.2 1565109.9 0 2068656 0 1184286.3 1634510.5 903100 1314972.3 1312894.4 1267961.8 1101920.9 1531043.7 859505.3 1888870.1 1304765.8 626430.5 882911.6 640482.4 948359.1 1195007 1160876.8 1061302.4 1075965.2 1019704.6 579432.3 715803.5 1266797.8 676585.8 868748.3 1207791.4 1021805.4 1184515.8 882179.3 556059 830209.9 1375839.7 1162568 1180735.5 1136096.5 435311.4 1718979.7 713435.7 765311.6 1622236.3 1440534.5 844323.9 1723348.7 491237.8 628189.3 992479.5 1497491 1000947 2181271.9 1492856.9 0 1100157.6 1613993 497857.7 1000246.8 1128230.9 757624.4 1089098.3 1170891.3 446209.5 0 1040759.4 951958.9 1139305.2 666174.5 0 1498760 947107.5 1432010.9 813710.8 1104718 1430831.5 1365485.5 994564.1 0 617602.9 740986.8 1455095.2 1476256.1 1149554.7 1673217 1770753.3 492326.8 786230 1443564.1 622130.5 1484808.5 766226.3 1055582.1 0 1769205.9 1241907.5 1567589.3 340190.6 778648.9 1303961.6 1209204.4 1058885 259.1517_221.9 C00272;C00308;C05730;C11991;C16696;C20264 Tetrahydrobiopterin;5678-Tetrahydrobiopterin;2-Amino-6-(12-dihydroxypropyl)-5678-tetrahydoro-4(1H)-pteridinone;L-erythro-Tetrahydrobiopterin;Canavanine;L-Canavanine;2-Amino-4-(guanidinooxy)butyric acid;Glutathionylspermidine;N1-(gamma-L-Glutamyl-L-cysteinyl-glycyl)-spermidine;L-Olivosyl-oleandolide;Dolichotheline;L-threo-Tetrahydrobiopterin M+NH4;M+2ACN+H;M+2ACN+2H;M+2H;M+ACN+Na;M+NH4 Multiple InChIKey=FNKQXYHWGSIFBK-UHFFFAOYSA-N;InChIKey=FSBIGDSBMBYOPN-VKHMYHEASA-N;NA;NA;NA;NA 259.1517 221.9 4;4;4;4;4;4 259.1903_22.5 183560.8 0 0 0 0 3003733.8 984227.1 790340.8 1020076.5 3549838.5 1973842.5 1149097.2 307413.7 0 1578694.3 580767.3 655222.1 837959.4 1649674.7 0 1042486.5 1122113.9 1013459.8 186415.5 1105732.9 0 0 0 2061743.2 1420595.8 1594699.9 1577689.6 1073745.2 772569.9 319422.3 364976.8 2017471.2 2725729.8 1537218.2 375724.4 1586102.6 1059467.1 776162.9 0 2114942.2 2814323.8 0 931985.9 0 0 0 0 0 0 0 0 0 0 267077.7 871688.8 0 2190718.4 378300 0 1066146.8 1166664.4 1597856.9 1486389 884507.1 0 0 0 1442909.5 0 0 0 0 1012156.6 1167446.6 1501108.3 0 1789806.8 0 434941.2 1228894.7 1853011.1 1639626.9 0 1853265.7 0 0 0 0 706808.7 258159.9 2200911.7 1479163.8 0 0 0 0 0 0 0 692269.3 424927.4 0 0 0 1184581.8 0 1285091.9 0 0 0 0 1534057.8 336769.6 0 1305210.4 1043399.7 612031.1 609791.1 0 0 1736005.1 0 0 0 0 41633.2 0 0 0 0 0 0 0 1795855.6 0 2402311.3 0 0 0 1975606.5 2382649.9 0 0 223655.4 0 0 0 1684262.4 0 1546311.9 0 506075.9 997315.1 0 0 436248.8 1086531.2 343199.4 457012.1 0 0 0 0 2532236.1 0 0 0 1576166.7 0 0 0 0 0 0 0 3182617.4 0 969402.6 0 0 0 2417030.5 0 0 0 0 0 1797811.5 920702.7 0 0 0 0 0 0 0 0 0 2598443.1 981872.9 1172154.8 1778518.7 131379.2 0 0 0 1590801.1 1528963 0 0 0 1239118.2 0 0 1263912.4 950493.4 2687669.2 0 0 2496641.3 0 0 0 330638.2 0 0 106009.4 0 0 0 427101.1 1522119.5 0 0 0 0 445640 0 0 0 0 0 259.1903_22.5 C14253;C14260 Dibutyl adipate;Di-n-butyl adipate;Diisobutyl adipate M+H;M+H Multiple NA;InChIKey=RDOFJDLLWVCMRU-UHFFFAOYSA-N 259.1903 22.5 3;3 259.2059_22.9 1430160.1 1119940.5 5030970.1 0 806266 636166.1 591460.8 610903.2 1176486.9 1178652.7 9767504.4 955612.7 503508.1 465016.2 666875.9 758226.7 670247.5 798485.2 2027908.6 809995.3 507214.3 587044.3 480340.7 2143068.2 794803.1 1717212.8 0 5103663.7 0 8625988.2 0 784775.5 2635183.2 563581.6 579047.2 1849569.7 1389050.2 774125.3 591905.6 870663.8 1106763.4 1344947 785620.2 590391 1273648.5 0 1307031.1 664732.2 0 440478.9 0 0 0 0 1908192.6 0 0 0 0 1971646.1 1049423.7 4066275.7 0 3949292.9 0 1034568.4 539375.4 0 890894.1 0 2767884.7 423508.3 0 0 0 0 0 0 375553.1 1580825.9 3920970 0 78058.6 0 1463198.9 790256.2 0 0 1473425.2 1774731.1 0 5280390.5 1429435.4 0 948639.3 936961 2179663.5 0 0 166249.2 0 0 0 0 568333 0 825686.4 0 0 981598.4 0 584099.1 363035.7 1518947.1 7554408.8 0 4718571.4 4054289.3 0 541738.1 0 5471208.5 134911 149828.5 795290.2 763076.4 281715.3 0 4034698.7 0 0 2473225.1 511722.4 899216.3 0 2244261.3 0 0 1549295.2 364028.4 1335405.4 701943.6 1052423 0 1565027.1 607110.7 0 0 0 0 0 0 1425274.7 3066416.1 0 398898.5 0 419113.7 1780396.1 0 518156.1 0 1520978.4 639199 7694487.3 0 0 377932.6 6416553.2 768714.7 322084.2 0 416455.7 0 0 3733158.8 3516497.3 0 0 351300.7 2225606.2 0 204876.4 0 3470605.2 0 492269.5 647147.7 0 1821066.9 0 661578.5 1112065.9 216694.2 0 0 0 0 0 0 0 0 0 3877151.4 0 0 1252381.8 13633.6 0 0 0 0 764659.8 480548.2 0 0 0 0 0 156839.2 942753.8 249402.3 0 0 2774759.7 0 6732515.1 429387.3 348061.4 615255.8 0 4675829.8 0 0 0 800147.6 0 463611 0 0 0 0 565423.8 0 0 841312.8 0 259.2059_22.9 C20696 13-Apo-beta-carotenone M+H Unique NA 259.2059 22.9 3 259.2826_23.7 519025.1 3050760 1099933.1 804366.8 3764441 463241.8 614176.5 378744.5 0 1807121.5 518225.8 898630.9 227335.7 4033387.3 1740255 252757.5 1207524 1259415.3 0 473376.6 629021.4 293486.2 505338.2 472334.1 481140.6 837398.1 0 0 622756.7 0 524382 0 0 469002.2 493261.5 576705.2 716986.6 417838.5 0 0 0 0 419895 0 0 1474921.6 0 535379.7 445898.6 468495.2 649782.3 463429.6 2396297.5 242448.8 0 264066.4 259546.2 775460.2 0 0 463968.5 0 191848.2 1307700.5 0 0 560172.3 0 284175.5 2968657.7 0 0 2491115.2 0 844427.2 1932796.5 2481006.9 312890.4 0 847955.3 185251.9 864948.7 404880.2 184258.6 0 807652.6 0 0 296007.7 0 0 0 0 214459 0 0 2094054.3 2287770.4 122112.6 0 474157.5 3159565.4 1187190.1 0 915956.6 0 1199014.6 0 0 0 0 0 0 0 0 0 2199306.7 0 1347282.3 0 0 0 535705.4 470094.6 1594303.5 788268.2 371916.9 690354 0 0 1798061.7 0 395899.4 0 1214110.4 995010.9 537817.9 0 0 0 4002753.4 0 445474.9 0 572443.4 0 838694.4 428119.2 2892021.2 432141.7 606058.1 171575 803973.4 0 0 3356091.2 530323 0 1677087.6 0 0 0 0 990180.9 0 574602.3 0 0 0 1664960 868908.8 157136.4 675655 695494.7 229394 603965.5 1815062.5 536408.3 0 494863.1 0 430534.4 0 0 0 262792.2 0 752600.9 0 0 167930.2 1962008.2 0 1000854.2 0 615892.8 1290698.2 1176542.8 271300.9 897209 0 0 0 0 357766.2 0 916871.4 1933051.3 0 0 0 0 0 263285.1 0 181554.7 0 0 227612.3 0 0 1503551.4 2113741.3 2208581.3 0 0 0 0 353293.5 0 880304.8 0 0 506807.2 0 2814028.7 177213.4 0 0 309544.4 0 0 0 0 0 1622241.6 0 259.2826_23.7 - - - - - 259.2826 23.7 4 259.8921_61.5 1394836.9 24343976.2 5706618.2 5794254.5 1023639.9 0 951586.4 895536.2 1515088.4 1561285.6 801522.5 539952 1079257.6 2791715.3 4917087.8 667511.3 2377188.9 1100387.8 3263399.4 1471554.1 1746687.8 1252142 647705.3 791482 937926.5 5743768.6 5800450.4 2216175.7 691313.6 0 3184472.9 0 1136925.1 1912623.6 2145910.3 829349.9 599909.5 1584892.3 787290.7 2385981.9 731626.5 0 5380373.8 2748788 1228644 1140155.2 1338835.3 827002.3 5341781.3 5707283 23105384.9 23304559.5 5737586.4 5598841.4 573057.8 564807.3 824361.5 1120284.4 0 1796910 869353.3 0 981895.5 245676.2 0 417861.9 7209957.4 2057347.4 2587508.3 1329773.3 0 1233546.4 1791375.6 4214748 5850712.6 5760362.1 0 0 590126.7 963866.5 2081181.1 426199.2 2589615.6 783531.5 982234.2 842360.4 1710217 1955399.1 896240.9 1175651.5 645716.8 1892508.3 3007390.1 0 801506.8 692640.7 1611457.5 5206983.2 4593266.3 22451409.1 25425769.5 4190108.7 5874810.6 4906177.3 1427775 983097.6 2042346.4 2038164.4 0 724649.2 629489 870502.3 1387620.1 2298145.9 1330182.5 999497.3 1897430.2 1134110.2 1049396.1 987536.5 440420 527760.5 1354785.1 6130628.3 903513.1 849715 1473634.5 2341005.8 3643886.8 2649330.7 777620.7 1393048.2 1030145.7 971118.8 923735.7 660100.2 4342647.8 0 1874525.1 4997081.9 1419545.3 1269916.9 1073169.5 439490.1 1003758.3 2613307.5 9137909.9 7814504.3 20734257 16797294.1 6239879.1 2952103 773946 2807811 0 1049917.9 81145.8 33345.1 1161264.6 443767.2 2642987.9 898777 0 924543.7 2216902.5 1700798.4 1022652.4 1691416.6 703221.3 1888553.3 3894967.8 4800342.1 406369.1 7963023.3 4447546.1 2420078.4 590288.6 979188.7 1097166.6 2056180.6 3151710.6 664812.3 573776.1 707330.8 2345394.6 1185707.2 2282743.7 1158911.7 745068.4 1439417.6 1933446 567899.3 1318918.9 3725336.2 777247.8 4071697.6 8953348.9 7990647.7 26997915.6 22802642.2 6552360 5469981.9 602023.9 0 822549.9 4263953.5 3513857.4 1289671.3 824964.2 461474 987001.7 3370163.3 1954484.8 462999.7 921482.5 744097.4 777610 1688142.6 1165092.1 690381.6 1405474.5 938838.8 6098590.3 6489564.3 1319471.2 1451235.8 0 2611907.3 338895.7 1228558.1 2020108.9 8940064.8 602015.6 593668.9 0 651328.8 949515.8 1162155.2 7070256 506052.7 487353.6 1323347.7 643981 5545848.7 5301573.8 21814465.6 438451.6 259.8921_61.5 C18860 Folpet M+H-2H2O Unique InChIKey=HKIOYBQGHSTUDB-UHFFFAOYSA-N 259.8921 61.5 4 259.9372_294.5 849041.5 1725046.7 1555704.8 1327621.1 1098304.3 1015336.7 1091755.1 647785.2 1060686.2 1233381.4 988392 952899.8 1167840.1 981292.7 920502.8 910346.7 812870.3 1196458.6 1232585 995862 1250962 1063686.8 1181047.9 1062920.6 694070.1 1585820.4 1399337.4 1008213.4 950904.5 1087125.6 1330109.5 1134641 1379304.1 898369 1003402.8 1416552.1 1029145.2 1428636.3 1411305.3 1182829.5 690929.1 1032890.2 1209438.9 1173993.8 1130101.7 1332891 1421557.4 1515768.3 1411293.4 1689731.6 1243331.6 766623.7 459371.4 1786737.1 1274086.2 846951.2 1031101.3 1351349.8 1116631.4 768920.1 1422959.3 961587.5 962518.7 1099299 1165986.7 1265761.1 1130853.8 1356146.3 1261383.6 1225603.4 1094915.7 1445643.8 1327539.8 991140.6 1053784.1 1174453.9 1356328.3 635585.1 1197886 1289733.8 1531026.7 891378.3 1296581.8 1398098.6 1145193.1 1378876 1205759.1 1014575.8 1150661.4 1218274.2 1151520.1 914034.6 1371420.8 1027396.6 1368426.3 1422143.3 1258400.9 1446485.4 1255047.4 781853.4 777179.8 966734 1216154.4 1203247.4 1002977.2 1458658.9 1258663.6 915323 1331925.5 1311013.4 1376300 1319216.5 1219216.2 880086.7 1199566.3 1254647 1145860.3 1275284.7 1433773.3 786510.7 825805.4 1073898.5 934587.6 1019103.6 972837.5 963358.2 1360802 621605.9 1065025.1 1223189.3 1166453.3 1434603.3 1467436.7 1417274.7 1197999.8 1104726.8 1171505.8 1631098 1737781 1070831.1 1500086 1183185.6 809151.5 1327125.8 1343250.1 989131.4 1327469.4 913421.1 618405.1 0 750099.5 1563398.8 883981.2 1320310.7 851586.2 617711.5 1264667.9 1394952 1058455.1 1478694.7 1391967.8 1261935.3 1002929.6 884589.3 1255048.8 982282.3 1224316.4 1299826 1036206.6 1488518.9 901399 1092782.5 793477.7 1305518.9 1393943.7 1443509.5 1262365.6 1439459 1336949.2 1468058.8 1163913.7 1396240.5 1289292.8 1025243.2 1068775.8 1104120.3 992157.8 1456007.4 1546336.3 1277831 1081142.8 1593435.2 1321172.6 1285146.6 842644.4 1024029.1 1157756.3 786217.1 973739.1 1058536.6 1036977.1 1533472.5 1252198 1226498.3 1368230 987778.8 1197359.6 873625.6 901275 1203138.4 1381774.4 958257.7 988030.8 1172981 801378.5 1130756 1452187.6 1319647.6 1032584.4 1064457.2 1429856.5 962495.3 607738.7 1002174.4 1148627.3 689826.4 1098791.2 1027858.6 1284888.3 1251890.2 1001795.3 1356234.4 926872.4 1454914.2 1992619.6 1051826.5 1514447.1 1403990.3 941281.6 1319119.4 1275468.6 960671 1296037.9 972750.7 1361972.2 1054662 1489888.1 259.9372_294.5 C07461 Chlorothiazide M+H-2H2O Unique InChIKey=JBMKAUGHUNFTOL-UHFFFAOYSA-N 259.9372 294.5 4 259.9373_114.5 2762743.3 6832878.6 5517101.3 5803785.6 3986108.2 2891352.3 3095757.9 4283496.5 3222796 2300923.3 3166554.6 2692241.3 3585525.3 2998360 2167814.9 2255793 2909046.9 2414266.5 3754102.4 3157582.9 3357206.1 2540058 2001235.7 2849560.5 2599828.1 5756494.2 6042784.7 2811713.6 3266003.8 1752399 2941825.3 2378190.4 1896219.5 3476841.6 1902443.4 2876731.2 2813671.4 3216087.9 3220825.8 2620107.6 2560719.2 2172933.8 2073024.8 2840750.7 3236401 3086612.7 3356978.3 2395905.6 4266066.7 7426993.9 9959021.8 5797316.2 6319500 8133485.6 3396776.3 1543105.2 2813287.7 2714259.8 2890522.6 2855744.8 3605383.1 2755934.3 2298474.3 2705105.2 3128965.3 2049155.3 2050037.3 4318465.2 1791630.1 2781891.8 2697212.6 2469637.1 2748392.9 2565767.8 7984082.3 7932734.8 3402469.2 3059041.9 2721961.7 2833362.3 2904006.8 2477341.4 2882049.7 2805409.4 3013803.1 2789838.3 2536998.2 2929820.6 2412873.6 2323867.4 2634861.9 3172218 2989013.9 2481585.6 3328642.1 2798547.7 4328237.5 4749525.7 5440039.2 6543168.4 8093130.1 9272582.8 5522960.3 3028922.8 2831298.3 3382943.2 3258454.8 3105066.1 3430962.1 2242184.8 3178053.1 3214536.9 3020391.8 2520967.4 2807360.9 3048423.1 3079871.9 1456614.2 2972569.3 2670885.6 2594365.4 2834556 2417631 5658760.9 2783149.5 3334861.9 4255232.3 2673921.9 3263050.4 3265631.1 2261696.1 2677858.6 3137854.6 2349878.2 2320502 3101796.9 2772669 5255353.2 2431330.4 2812146.4 2504194.1 2448118.2 2781318 3435161.4 2520999.8 2816140.3 5885966.7 4152159.4 8395419.9 0 2382895 4544478.7 2929318.2 2912259.2 1615931.1 1274098.5 3131064.7 4532631.1 2293467 2231400.5 3554574.7 2943339 1560540.9 2804312.7 1522015.5 3473748.7 2763512.4 3139362.3 1809323.1 2319519.3 2315325.2 1528183.8 3193915 6918509.8 7085690.1 3379375.9 2931956.9 3949853.9 3896194.6 4974626.1 2619058.5 4555552.8 2721925.4 3709069.2 3886170.2 3550748.5 4337683.2 3561841.8 3649271 2910152 3036138.9 3891161.7 3841927.1 4302005.6 4052995.2 1365331.1 5188901.4 4357424.6 6221944.9 9350564.7 6078384.2 4583489.9 3230033.9 2054903.3 2475390.4 3234248.6 2504920.4 2184168.3 2612246.7 2214592.8 2788235.1 2477379 2272145.8 2148915.2 2727523.4 2743550.9 3146727.6 3000531.7 2796520.9 3656147.9 3118941.7 2905197.3 6803374.6 8564232.7 3147799.1 3863666 2310111.7 2543790.6 3100425.4 2983132.6 2874504.1 2554034.2 3075803.1 2862647.3 5694559 3099940.8 2877972.8 2512665.4 2491965.2 2854905 2870186.3 2659347.7 3614210.4 5452967.7 4509454.4 5728517.1 3147828.1 259.9373_114.5 C07461 Chlorothiazide M+H-2H2O Unique InChIKey=JBMKAUGHUNFTOL-UHFFFAOYSA-N 259.9373 114.5 4 259.9453_18.5 640951 685003.8 699502.6 739893.7 752587.2 794166.8 809067.5 782893.7 830714 784359.1 823404.6 829576.8 849882.1 843396 863049.6 860994.3 891372.9 856361.5 855169.9 841430.6 839393.7 867596.7 860315.5 863645.2 863894.3 803875.3 774615.2 808865.4 879513.9 841075.5 876247.5 873485.2 878353.4 879307 804748 920323.6 878345.6 872544.6 872547.2 528246.2 566565.3 521341.1 519362.9 511554.8 526489 514194 522114.5 515941.2 508201.1 483366 474612.9 495873.3 309452.6 310101.5 508278.4 665061.9 662074.7 728933.3 666986.4 683719.9 715681.2 718814.3 684790.9 729283.8 672205.2 674734 662188 682972 777953.9 409296.7 582833.5 699211.9 711517.9 678410.8 498689.4 425875.8 531078.8 713500.8 664037.2 717840.2 720073.4 680988 623421.3 678878.1 735672.1 802717.3 825587.6 796853.5 807253.2 761018.9 757996.5 753977.4 741785.3 812934.9 856279.3 780508 771202.9 491423.3 0 387792.9 352873.2 0 0 659736.4 588564.6 653222.8 628894.9 677984.5 652104.1 616990.5 575898 607864 601647.7 684325.3 662295.8 702441.3 738678.4 741926.3 712249 756760.1 740439.9 666914.7 679852.6 667450.7 640718.8 797760 872288.7 837510.9 740887.1 745987.1 772644.7 720722.7 715111.3 601391 729006.3 679771.5 722844.5 786287.9 797214.4 726692 707825.9 701632.2 725061.3 715783.9 659127.5 592376 319357 0 8849.4 0 524874 707529.6 671592.7 733555.3 617242.3 772866.3 682746.1 757061.6 811646.4 815042.9 755967 733565.9 777202.3 693184.8 704238.6 455069.4 762265.4 772557.7 762092 724379.4 784133.7 712823.8 695533.5 110436.4 647468.6 730462.2 714418.1 584185.9 672420.2 558751 554142.6 662082.5 711257.7 633853.1 597230.4 660635.8 540471.7 635644.6 662327.8 564330 649510.1 749139.8 707308.7 726572.5 674625.2 776512.6 477598.4 0 0 364077.6 373438.5 440355 496146.7 575761.3 672987.8 613455.2 577924 690682.6 684984.8 686783.8 695198 713601.4 680813.7 659439.8 703238.1 717478.3 687854.3 738549.7 717055.4 735171.9 686547.2 660632.5 452433.7 404331.2 593877.9 620710.5 660125.4 678978.4 746130 708882.7 646002.6 716714.1 788267.9 719716.1 1098735.6 907651.3 832592.7 774270.3 720618.3 747500 771576.4 698395.4 738907.9 660092.7 581120.8 634346.8 877257.5 259.9453_18.5 - - - - - 259.9453 18.5 4 259.965_67.9 3901325.8 5149815.7 4920443.8 2403408.9 2171952.4 2608828.1 2676992.8 3176557.7 1830155.6 1892830.5 1754255.1 2720953.6 2621608.1 2103138.6 2763416.1 2363312.5 2512150.9 2348025 1333013.4 3267742.4 1956955.3 2966915.9 2400309.3 2510452.7 2179831.5 2390908.4 2195715.2 2665076.7 3347367 1808981.9 2820398 3828495.9 1921878.2 1095897.7 2665203.1 1861173.7 2626486 2265444 2818746 2575253.7 1444140.5 2293087.7 2469611.3 2550076.7 6534359.5 2575820.2 3068069.8 2611151.5 2191980.4 3722592.3 3547341.1 3892978.2 6381043.9 4235586.9 1980111.4 2539629.4 4115832 2160575.6 1979750.5 3659943.6 3111663.3 2417111.1 2962204.7 2151850.6 3221408.4 2182586.3 4056781.4 1783096.4 2434086.6 2471988.5 1980464.5 2144814.6 2223786.2 1872106.4 2561061.3 3755713.7 4371978 2875939.4 3227134 3547969.3 3481266.7 2329485.3 2415769.9 1780302.7 3474961.8 3641776.8 1624828.9 1356754.7 3452475.5 1373674.1 2257620.4 3269915.5 1777035.7 1565380.2 1951415.6 3262193 2082718.6 2810098.3 2898324.9 3163412.8 5629221.3 1799215.8 2613335.1 1913541.6 2007174.6 3882528.9 2418680.5 2179201.4 3021940.7 2955129.3 2756113.9 2608386.3 3132080.2 2709853.7 3450225.3 1264893.1 1816723.4 1845150.1 1980335.6 1935191.6 2661333.4 2957235.4 2311653.1 3504460.8 1929202.2 2409110.9 4163869.2 2201492 1769116.4 2517591.1 1705145 1637501.4 3250928.6 2126010.1 1798715.4 1785699.4 1614841.2 0 2560785.7 2217596.2 3503406.3 1499436.4 3013055.8 2541453.4 3759307.2 4146345.9 3752970.2 3474550.3 5386027.9 5213719.2 3892237.2 1224840.2 3428939.8 1335364.6 2478302.9 1855725.4 2223810.5 2255047.6 2766252.5 2823323.9 1950422.2 2566543.6 2369852.1 3694878.6 2625639.4 2075054 2590183.5 2218259.9 2453509.7 2944956.8 1894041.5 1955562.6 1788431.7 3621942.3 1827367.2 2398892.7 2484600.5 3411314.8 1819154.4 2547416 2784327.4 1740458 2200889.7 2210013.9 3018178.9 3008161 3992718.5 1693042.7 3933553.3 2039303.5 2040294.8 2765489.5 2742456.5 3639707.4 1795041.2 1758137.7 3279489.3 2294848.6 6318796.3 3486308.5 5299870.2 2070406.2 3037538.2 2752631.6 2066174.4 2360596.5 2872029.4 2502300.9 1514255.4 1998631 2890758.6 3187550.8 1900205.1 4028304.7 2729686.6 2941755.1 4740663.9 1931577.8 1642481 2583910 2207494 2838982.1 2288814 2868925.8 2701039.9 4107310.7 2247932 2461958 3101353.4 2108785.2 3424011 3313993.5 1351929.6 1473914 0 2058954 1650262 2283204.7 3108798.8 2734586.1 2429793.4 3558170 1947363.1 1945330 1381682.7 5187704.7 1325095.3 259.965_67.9 C18551 Fluoroimide M+H Unique NA 259.965 67.9 3 259.9964_84 320000.7 494500.7 0 0 1248622.4 805242.7 801684.5 975542.6 801501.5 2532945.8 1703991.3 650480.3 1146482.2 296447.5 542308.2 737327.4 835945.8 1727221.1 0 759536.8 0 0 450521.7 1482315.5 1112456.8 643123.6 0 0 493012 1230427.2 963516.3 1202446.4 944597.1 331136.3 2788360.4 0 764342.1 836892 822224.6 1534045.8 824569.3 1293381.5 828547.3 0 1764901.7 0 0 0 377415.8 0 0 0 0 0 0 0 846123.3 0 1842611.2 0 0 2653917.1 0 0 0 0 0 0 2101849.7 0 0 0 0 1464098.4 0 0 0 0 0 0 0 0 0 799985.9 0 883362.4 0 0 786651.1 829862 0 0 0 0 1062618.6 0 1360467.1 0 0 0 0 0 0 0 0 645170.3 0 0 203859.4 0 592386.3 0 0 0 0 0 1135425.6 923324.7 0 793137.7 912031.5 1065815.8 0 0 684104.4 2341262.3 0 1120909.7 1448917.4 1428519.5 426855.8 908150.8 910555 860150.5 764041 470335.9 895056.7 0 406953.1 0 1200373.9 703149.6 633704 1873162.5 177861.6 997042.9 0 0 0 0 0 291421.3 2668050.6 973383.3 1084104.8 804264.1 906808.5 752829.8 1978820.4 432298.1 689813 922823.7 845936.6 614425.5 1272308.2 330113.6 1746997.9 476045.2 936149 709077.1 420780.4 706478.5 676893.9 0 0 1292367.1 0 0 0 0 839469.2 1970590.6 290134.7 1309959 1298527.3 0 2227077 376924.6 1503934 0 859347.3 849045 852616.6 1267886.2 308482.9 1491997.7 0 0 0 0 736308.9 0 0 1319615.8 582199.7 0 718078.7 1577766.8 0 0 3023291.7 0 0 0 1437505.6 0 870913.5 961410.5 0 699338.9 310417.1 0 0 1413597.8 0 0 2089342.7 948685.7 615757.6 845032.2 403074.5 1063328.6 656547.3 705003.4 0 1174155.5 0 814295.4 677010.7 624863.3 1093389.3 995591.5 513652.7 0 0 0 0 259.9964_84 C20349 Quinoline yellow WS;CI Acid yellow 3 M+ACN+2H Unique NA 259.9964 84 4 260.0012_285.6 5440960.8 1354927.7 0 0 1248829.2 0 1834180.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2538826.7 2183925.5 0 0 0 0 0 0 0 1664720.6 0 0 0 0 0 0 0 0 0 0 0 0 0 360254.6 0 748911.7 3819074.4 7291065.3 5976999.6 1633292.2 0 569915.8 784306.6 1120982.1 1317411.8 545431.1 579358.9 1014356 0 1240191.5 3326754.5 877907.7 701073.6 812539 3332749.1 0 0 1189827.7 827851.8 3096144 4007706.6 948404.1 1765765.7 408951.9 1753761.4 881876.7 3749451.4 14361981.3 930281.3 800764.2 935185.6 0 1071572.3 1085679 0 999077.4 0 0 604426.8 0 0 0 543279.2 872041.3 2359604.6 2641121.3 1639101.3 1563034.7 919724.8 1100109 1071173.3 1206832.2 656226.2 971980.1 1618692.4 1341602 1273751.4 1447233.9 1207177.3 694370.4 1151330.2 0 212189.6 0 841967.1 0 0 0 1661615.8 1496313.1 1233945 11440255.5 1321090.4 0 0 0 0 1088560.3 0 0 0 1135797 2126003.8 0 1121124.8 0 757007.7 1085220.9 0 0 1342572.4 2613524.5 6107966.5 11032197.1 5842740.1 7144993.8 0 0 0 2130382.5 0 0 0 0 0 0 0 0 0 0 4974921.8 388274.6 60496 1689796.5 182793.8 1174931.1 137374.3 0 0 0 0 0 1825747.6 0 2440939.3 1565314.3 0 0 0 0 0 0 0 1085674 0 0 0 0 0 0 0 636759.1 1686481.3 2981827.1 3699173 3014757.7 0 1357754.6 0 1550933.2 1238532.3 1697730 1343046.1 0 0 0 1403510.9 1882469.7 2096546.3 1408101.7 267890.7 1325867.7 1686313.2 0 1457300.3 1550388.6 0 1590239.7 3211428.1 1983609.7 318185.2 1351739 931144.2 858589.3 1221488.8 1087077.5 778365.2 780301.7 0 13415012.9 0 0 917318 0 1177613.9 1213565.9 0 0 0 0 0 0 260.0012_285.6 C11099;C20349 Fipronil;Quinoline yellow WS;CI Acid yellow 3 M+2ACN+2H;M+ACN+2H Multiple NA;NA 260.0012 285.6 4;4 260.0265_44.5 0 0 0 0 5257502.8 1802164.7 1059814.6 1767180.5 3359301.7 5542715.1 1183689.3 1439580.2 1349658.5 1871856 1145160.4 1048954.5 1985519.9 2425519.4 1832661.4 1817424.3 0 3977479.5 1788194.6 2485219 936300.2 6018966.6 2637543.1 0 5554616.9 2013425.5 2739261.4 1428534.6 1335768.3 303662.5 4579053.5 3557222 3546363.9 4204884.4 9726267.5 964283.2 446172.2 218126.2 2266342.8 1719157.6 2610761.8 3012470.9 1519153.3 3412705.5 2160266.8 1392837.7 0 0 0 0 2253631.2 1185029.1 968732.8 1647454 1244044 1497813.7 2328161.1 579976.7 543827.6 4157423.6 5317299.6 2049633 2521351.6 535845.4 1534897.6 2215484.4 4474088.9 1833550.6 1459213.8 2496375.8 10067057 1943506.3 3470293.3 1602440.7 2882683.6 2340762.1 1451712.9 1987801.5 4296712.2 1912650 4683869.3 902479.6 2180695.5 1949793.9 1125148 1709025.2 1147834.8 8287567.1 832777.7 2691707 1564272.3 1449066.3 3144536.2 0 0 0 7541092.5 0 0 0 1386750.8 1340260.2 5809158.8 1160954.2 0 6155290.2 1873905.1 2002232.9 1285144.4 1492868.8 0 5238132.6 562001.9 1755918.7 4104711.3 2225534.9 788766.2 1762501.1 0 0 1106427.8 1267054.6 0 0 1912625.9 2068476.2 1612338 1637724.5 2247583.4 5497019.4 1822320.6 3544996.3 1445195.1 0 840373.7 1873451 0 0 2135415.2 988841.3 4985512.6 3622882.2 0 0 0 0 1514812.6 2182010.9 764153.5 0 0 1145765.9 3848774.5 0 0 0 0 0 0 1039223.6 0 0 1840808 660208.5 2257846.5 0 1880969.6 10168693.1 4168898.4 0 0 2333701.8 0 2122246.4 5706521.1 1501995.6 2144294.9 3646113.3 1547094.9 873626.6 0 2883486.5 2705385.5 0 1631276.1 0 0 2684056.7 1393169 0 0 1927940.3 0 0 0 0 0 0 222151.6 0 4728975.2 4227288.4 0 2782396.2 0 521175.8 2698897 7153591.9 3951738.1 3229412.3 0 673327.3 0 2779242.7 795233.6 0 0 0 0 0 880383.9 0 1368043.8 0 0 0 4335168.7 0 2598786.2 1493087.7 0 0 847751.7 3335209.4 0 1953519.7 0 0 0 0 0 0 1406027.4 260.0265_44.5 C10964;C14207 Benoxacor;M2;N-(35-Dichlorophenyl)-2-hydroxy-2-methyl-3-butenamide;35-Dichloro-2-hydroxy-2-methylbut-3-enanilide M+H;M+H Multiple NA;NA 260.0265 44.5 3;3 260.0524_51 3495313.8 3750327.2 1635268.1 1633235.7 5139931.5 1641153.5 3385326.3 3171548 5104925 5957523.2 6505854.5 4256111.5 2464252.5 4309945.6 4068058.7 1312595.5 5900088.5 4273726.5 4060683.8 7259174.2 7972569.8 5399810.9 3183042.5 4606398.9 3127075.4 1805054.5 1868858.4 6408999.2 1228032.2 4084436 1962145.6 3878665.6 4882454.5 5211641.1 2960313.3 6505616.3 4725195.3 6178523.3 3357053.2 3251021.1 3427706.8 4892366.6 3057331.9 2665626.7 3755895.9 1511058.7 665486.4 3796189.6 1678867.9 1715122.4 2193844.6 2174847.2 1336895.3 1692820.1 2762095.8 3163969.3 3734271.4 3135104.2 2639309.6 2819098.3 7615600.2 5175894.4 3775253.7 4985683.5 6138469.1 3923772.2 2989399.7 4728788.8 3700026.3 3869640 4181978.5 6791050.9 4216896.3 4001324 1668440.2 1597442.4 9109123 3232841 4229960.5 3678826.8 3687834.5 3642426.2 4130939.7 3582875.3 3185868.9 6047777.3 2801134.1 4258317.7 1110209.4 973115.6 5473547.4 6103694.8 4547198 3161215 3601119.6 2232365.1 5525167.8 1460260.8 1290565.3 2182573.8 1480479.4 1198983.2 1044318.2 3254065.2 4285850.6 2974732.3 1889835.3 5680874.1 5294029.6 3939978.7 1177804.6 4533303.4 1178518.1 5999417.9 1274596 5513665.5 3406422.6 5571795.2 5899895.8 4722687.6 3589116.8 4356200.5 7030477.8 1694491.6 2609716.7 6034174.7 2031788.3 5608148.4 3650885.1 4292833.7 4136568.5 2099849.7 4207015.3 3404427.5 6417296.7 5097559.7 5772075.2 0 5734187.9 3583190.5 5496201.4 3122637.7 2930722.5 2311951.1 5193472.5 4286903.7 1625846.7 1967813.5 2197112.5 2015173.7 2507941.7 698089.6 2436031.2 3179088.8 4160287.5 3843329.8 3102038.7 2988507.9 3734780.9 3382309.7 2332713.9 4686490.8 4006829.6 3033572.1 5239431 4849838.5 3485624 1914477.8 4577396 3615890.5 2010143.2 3255536.8 7162650.6 1755177.6 907653.1 4407622.4 2627797.3 6001489.6 2660709.4 2561289.1 4703295.7 3310062.9 8122970.4 5347624.2 6460192.6 3521415.7 6262615.7 2785643.5 4439947.8 3566666.9 2869928.8 4400306.3 5261133.4 7223008.9 2379992.7 3486394.3 1062101.1 0 1902548.7 2248050.8 1504272.3 1669274.9 4970710 4176573.3 3090970.5 3619229.7 8297647.9 2867477.8 5295214 4576006.2 6539248.1 2812489.3 3790045.6 3637089.4 4160900.9 3569526.7 6881919.9 3754773.2 3565576 4254996.4 3394703.6 6386842 1452013.6 1523583.5 5617679.2 3218342.8 3606600.3 3314699.5 6499627 4001540.8 4190769.2 6162537 4518168.9 5241436.9 89273.7 2705736 4184091.6 2918317.4 3901276.9 4250357.9 6398550.1 1303985.6 3141962.7 1200001.5 1324862.6 1857885.9 3224676.8 260.0524_51 C00352;C01283;C03783;C06156;C06377;C12213;C12214 D-Glucosamine 6-phosphate;D-Glucosamine phosphate;1-Amino-1-deoxy-scyllo-inositol 4-phosphate;scyllo-Inosamine 4-phosphate;D-Galactosamine 1-phosphate;alpha-D-Glucosamine 1-phosphate;D-Glucosamine 1-phosphate;D-Galactosamine 6-phosphate;Kanosamine 6-phosphate;D-Kanosamine 6-phosphate;Aminofructose 6-phosphate;Amino-D-fructose 6-phosphate M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=XHMJOUIAFHJHBW-UKFBFLRUSA-N;NA;NA;NA;NA;NA;InChIKey=KYORZMSTOXVELJ-UNBBNXPENA-N 260.0524 51 3;3;3;3;3;3;3 260.0737_50.8 0 0 0 0 0 12126235.3 0 0 0 0 0 0 0 0 0 0 6273896.4 3816606.1 0 0 0 0 0 0 2435754.4 0 0 0 0 6784023.5 8858366.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10345726.2 8641088.2 0 0 0 0 0 0 0 0 0 0 0 3913717.5 12932077.4 0 0 1715782.7 0 0 3741623.5 0 0 6288053.5 4061943.4 0 0 0 0 0 0 0 0 6155005.9 1721989.6 0 1682641.3 0 0 0 0 0 0 9832146.5 10475567.8 9791904.4 0 0 0 0 4219136.9 0 0 0 0 0 0 0 0 0 0 3344565.8 0 0 0 12221421 0 10322794.7 0 11391495.8 0 0 0 0 0 936599.6 0 0 0 0 0 1696871.7 0 0 2867495.9 0 8264834.5 7963899.7 0 0 5882765 0 0 0 0 0 0 5367272 0 0 10777226.5 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 7208346.7 9883305.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8533406.6 0 0 0 4507154.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5265273.3 0 9394751.4 0 0 0 0 0 260.0737_50.8 C00257;C00514;C00770;C00800;C00817;C00880;C03215;C06721;C15930;C16356;C16360 D-Gluconic acid;D-Gluconate;D-gluco-Hexonic acid;D-Mannonate;L-Idonate;L-Gulonate;L-Gulonic acid;Gulonate;Gulonic acid;D-Altronate;D-Galactonate;D-Galactonic acid;2-Carboxy-D-arabinitol;cis-12-Dihydroxy-12-dihydrodibenzothiophene;L-Galactonate;L-Galactonic acid;17-Dimethyluric acid;37-Dimethyluric acid M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+H;M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple InChIKey=RGHNJXZEOKUKBD-SQOUGZDYSA-N;NA;NA;InChIKey=RGHNJXZEOKUKBD-KKQCNMDGSA-N;NA;InChIKey=RGHNJXZEOKUKBD-MGCNEYSASA-N;NA;NA;NA;NA;NA 260.0737 50.8 4;4;4;4;4;4;4;4;4;4;4 260.0741_107.5 0 415563.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 428450.4 292938.9 0 0 0 0 0 473997.6 0 217125.5 207403.6 250717.6 0 0 426849 177120.3 0 0 0 0 0 522805.8 0 0 0 0 0 0 843210.4 0 0 591200.2 0 0 0 0 0 0 0 590642.3 0 0 503157.3 438986.2 0 524380.3 714011.7 0 0 394064 187764.3 0 658140 584627.2 0 0 0 247531.2 0 0 0 116693.9 571950.9 362789.8 341135.5 286631.6 740205.1 0 0 0 0 347436.6 0 241399.5 0 0 0 0 0 449772.7 0 0 0 0 0 0 0 0 781860.1 593851.7 250652 0 0 0 609379.5 0 639512.7 0 0 0 0 0 0 0 428639.9 0 234454.9 0 0 221385.5 705341.1 0 281672 211469.6 0 308646.5 362248.2 0 0 489310.8 262243.7 0 0 0 0 0 324531.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 123942.9 0 0 0 0 259008.7 0 0 0 252526.7 506489.5 436229.7 0 0 0 0 0 0 0 382369.4 0 0 480748.8 0 172974.7 0 0 0 0 459232.5 0 578076.5 0 0 0 0 0 492201.6 0 0 0 0 0 0 0 0 284110.8 238177.8 0 0 397737.3 0 0 0 469153.6 0 391681.1 0 342793.2 0 594646.7 195062.4 0 0 0 0 0 0 0 0 0 454996.7 0 683987.2 0 171810.9 0 0 0 0 0 0 414885 0 0 0 0 0 285875.3 0 260.0741_107.5 C00257;C00514;C00770;C00800;C00817;C00880;C03215;C06721;C15930;C16356;C16360 D-Gluconic acid;D-Gluconate;D-gluco-Hexonic acid;D-Mannonate;L-Idonate;L-Gulonate;L-Gulonic acid;Gulonate;Gulonic acid;D-Altronate;D-Galactonate;D-Galactonic acid;2-Carboxy-D-arabinitol;cis-12-Dihydroxy-12-dihydrodibenzothiophene;L-Galactonate;L-Galactonic acid;17-Dimethyluric acid;37-Dimethyluric acid M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+H;M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple InChIKey=RGHNJXZEOKUKBD-SQOUGZDYSA-N;NA;NA;InChIKey=RGHNJXZEOKUKBD-KKQCNMDGSA-N;NA;InChIKey=RGHNJXZEOKUKBD-MGCNEYSASA-N;NA;NA;NA;NA;NA 260.0741 107.5 4;4;4;4;4;4;4;4;4;4;4 260.1858_36.8 23536697.9 12724265.5 14168405.9 13988775.1 37006147.7 49275019.6 26512961.7 27392901.8 33293900.1 56639978.2 32741395 26672862.3 31443668.6 11657463.4 28824316.9 20430547.4 32550497.8 46644995.2 70590764.4 37995117.6 37338469 35484896.7 22860701.3 37333208.1 38230001.3 13728479.9 13306366.1 55169311.2 44695274.6 28201639.6 37611959.1 23763639.7 69385537.6 45276685.2 20347653.6 38834380.4 50318991.4 46827550.5 25961791.2 45553377.6 21691512.9 35044258 42010447.2 25003267.7 60952757.3 43612553.7 25787206.5 29280417.2 13381383.1 18084230.3 10372122.2 7868579 15348385.6 19555073.3 48693329.9 29820560.6 29431561.2 36534954.2 24669160.7 47564235 33290025.6 46603513.2 21273303.9 38348290.3 37745205.9 55520133.4 6307415.8 34627309.6 27274048 51512682.1 52076363.6 50872140.4 29772241.6 41569407.6 19803607.4 18633837.2 40832457.3 30711395.6 36277952 47927750.6 24829336.3 38509965.5 50070237.9 27162321.6 47182945.5 9362647.2 50404473.9 35120229.6 61698585.4 50202791 21258731.1 17484103.6 17979541 24468891.2 26757940.8 28740617.4 42668151.7 18103729.3 9029824.6 11990609.2 4295231.6 11776176.8 11741627 26354200 47770395.8 46817924.8 41740911.4 38598199.8 27003022.1 44013256.4 29340319.9 29828631.2 42694675.3 19961883.8 59335365.3 39241788.1 37041367.9 37326254.6 52644491.7 43857741.3 10098408.4 46608486.1 33888405.7 7554777.1 46018010.7 45199572.4 28161796.5 28180358.1 54893856.2 35567576.8 27809387.3 59504885.5 50832392.1 42919380.8 33754787.5 54019534.8 50315127.2 6004764.7 33564101.3 35259809.7 37251432.8 39025405.2 19222400.5 18229961.1 38075105 42342162.5 15992554.9 15732994.5 19236495.9 8586785.5 23566382.5 8519871.4 40978847 32860706.2 41187701.9 22447171.5 39878288.2 30312455.5 30087189.7 38429003.7 35426865.2 21036137.7 32342985 38343143.5 42433759.5 50583643.8 38304009 32746288.4 30088094.8 35526585.8 33898172.9 26950293.8 38464760.6 16050948.7 7867937.7 33260452.2 33506062.2 25767614.8 58656051.4 34187535.4 48969037.6 31708006.8 23087419.7 47765217.2 63926481.2 27781521.5 54733520.5 36870960.9 35188119.8 30611361.8 18219446.4 27045336.3 75379819.5 58543411.3 61919745.8 22457774.4 21478249.9 15710681 10279306.6 14292635.7 13268763.4 16068746.4 52142745.6 32841245.1 38342871.8 50334211.4 40234246.9 32686852.4 38376814.8 32569011.4 32317314.1 34367171.6 39664799.3 22334636.4 45064771.8 26068367.1 65909073 63576775.6 26043484.1 43223383.7 46853315 50428202.6 13483723.9 14358012.6 36551698.8 38714848.8 41707650.9 35813501.5 22071036.7 33511513.4 85228427.6 32798767.6 25154937.8 24206501.9 12447795.1 34120133.4 29099635.4 28226908.4 52963575.8 28680465.4 27539643.2 20953698.2 33838047 20055401.3 12945363 17289375.5 32989679 260.1858_36.8 - - - - - 260.1858 36.8 4 260.6748_227.5 0 1627170.5 1188013.7 2395001.5 1081333 1716321 953812.7 1036238 842833.9 1560288.2 1167678.8 2121716.4 2881212.2 1687393.6 3168057.4 837830.9 776216 728796.5 2340834.1 2715399.4 1102392.3 933393.1 0 1229843 1080599.9 2292020.6 2198175.3 0 1293084.4 1709768.4 2253300.3 964342.6 3026314.8 2604557.7 1276550.3 2258929.1 2611229.5 2531210.6 1091527 3074899.4 2234176.3 1783675.2 1504280.5 2549319.3 3995784.8 2177116.6 2171235.6 1985612.4 2530249.8 1840595.2 4485099.2 0 4274929.9 1210198.5 1012291.3 1592942.2 1281093.2 1915291.3 1878343.7 1648118.2 2140386.9 1187402.4 2608444.2 1160090.5 868125.7 1242765 2593226.5 2170988.4 2152967.2 3360022.1 4130962.9 2173440.8 2596529.7 2083429.2 1635627.5 4625569.1 1288135.1 1355131.9 1365867.3 1330651.3 3074704.7 1224177.1 1616903.8 1547097.8 1928269.9 1893264.6 2165100.7 864727 2288472.3 3187601.1 2148117.4 1939426.5 2040341.6 1304098.8 1011337.4 2116551.5 1096814.6 2669104 2485080.7 2950799.3 3896325.8 3875645.6 2234100.3 2447414.5 2657252.7 2131878.9 2015976.9 2999581.8 513885 979992.6 811538.3 2671322.1 1888257.5 1645345.8 2417279 1701084.6 1502650 1859421.4 2106778.7 956229.8 2647250.1 1549735.2 1117690.4 2437443.5 1198957.6 1467188.5 717725.9 1501575.4 2460919.7 1082204.3 3985168.9 1651489.9 1344270.1 1238846.1 1644067.7 2142596.3 1453336.6 2905195.4 959479 1368591.4 1506459.1 2277350.4 2783585.5 3784777.9 826103.5 1045926.6 2083643.6 1658228.3 1825862.3 721352.8 1320486.4 1359764.8 2368133.9 3602910 2292838.4 1600845.5 2887447.5 1410065.5 1343423.1 2254604.9 0 2042882.7 1276633.8 2826488.9 1579243.1 3733095.8 3166431.5 1355199.9 1561400.9 1892719.8 1056809.1 1244637 1533182.8 3562982.3 3407202.4 1370345.1 937304.4 1347335.6 1410870.1 1149142.8 1207129.6 1251271 1437540.3 3411003.6 1531617.6 3194013.9 1617960.8 1614974.7 1268829.8 1457192.2 1961391.6 1712024.5 2093609.4 1772904.8 3294979.9 2620657.1 2306991.1 1848528.8 3795019.5 1044291.2 2028991.4 3338956.6 3678402.6 1667492.4 1353654.1 2540115.1 1546056.1 0 2970287.2 248909.3 2126186.2 1966431.3 1154006.1 1346113.4 2415994.7 3528773.2 971591.3 685506.4 2426954.7 1516064.4 700406 2577683.4 1936909 2113924.9 2357760.5 2650820 2556977.2 2565358.2 2156653.2 0 1954527.8 1920915.4 1592902.9 1685033.5 832007.7 1688707.7 1544401.5 1597061.7 1807429.1 2457905.4 1234334.6 3286768.6 426950.1 1213241.4 2672291.2 1665516.8 2165307.5 260.6748_227.5 C09948 Kolanone M+H+NH4 Multiple NA 260.6748 227.5 4 260.6748_26.3 9512411.6 3344903.6 1567743.3 1275920 4847609.3 4743654.2 5200774.6 4764920.4 3623312.4 4972422.9 4774476.1 5679622.8 5258529.9 5636949.4 4889374.7 5177172.7 5016929.8 4677200.8 5102221.9 5330151.7 5127428.6 5412456.2 4700369.3 5103455.2 5046610.9 1466855 5718799.9 4326168.1 5513285.7 4633549 5112378.6 4850270.7 4963070.4 5688588.3 3480243.8 5392474.4 5192065.7 5672435.5 3980906 5407211.7 4940593.6 4949959.4 4853271.4 4973161.8 5016038.3 5282265.6 5183251.3 4946921.1 1943059.8 1296091.3 3204841.7 3496464.4 2271919.9 5886063.1 4843142 5214352.9 5080327.3 4067245.6 5313600 5060274.3 4686942.9 4959873.8 5263006.5 4881442.7 5154199.1 4350977 5723509.9 5294248.1 4917629 5581099.9 5621496.3 4763690.2 5568967.7 5000258.8 7995003.9 0 4577834.1 5214386.5 5058584.7 4916294.8 4768971.4 4468124.3 4314346.3 4885859.8 5183381.7 4461176 4916755.6 5096813.1 5243341.4 4754431.9 5113504.5 4940213.3 5467433.4 4984781.6 5746234.7 4450490.9 4252473.9 1290970.2 1142013.4 2178881 2028113.4 2748156.1 1997143.1 4650982.2 4526527.1 4239248.2 5209976.1 4882073.4 5282693.9 5246510.2 4460211.2 4898980.7 5431922.2 5500476.2 4672494.8 5741060.2 6553626.5 5368761.4 5453756.4 4587772 5836073.5 5233740.9 5113517.3 3714752.6 5201692.2 4669749.3 2880632.8 5255616 4905123.8 4584850.2 5578680.7 2031546.4 5239181.3 5161692.8 5094515.8 3333793.9 5075168.2 2031678 4751173.8 4743510.9 4735121.4 6001022.1 5364693.4 5526733.1 4919612.3 4810191.5 6052682.4 0 5171383.3 3300202.4 6796149.5 945656.8 4402964.7 4520271 4369180.4 4711163.4 5390500.3 4881322.6 4875814.7 5766942.5 6180553.3 5295367.7 6069619.8 5048304.6 4838433.3 4117031.6 6161122.8 4850061 4303365.2 4553938.1 5196210.6 6033989.7 5888735.6 1342527.1 1300296.3 4526148.7 4966156.6 4380690.2 5461109.6 5205750.5 5515168.9 4372983 4958949.4 5657043.8 4898744.5 5365898 3621721.5 4825006.1 5336291.9 5617505.5 5028592.6 5464512.7 3445346.9 5395193 3867856.8 5140040.3 5231801.3 649680.5 2550295.3 4354435.3 1172511.3 1429872.4 4834645.2 4954105.1 5376137.7 5954015.2 5388716.6 5575093.3 5625758.4 3307174 4300016.8 5339559.9 4724734.4 5654537.4 5549310.4 4965164.9 5742694.9 5187577.5 5894076.3 5337572.4 5875158.8 3705030.2 2485321.9 2419350.3 5241177.3 5237219.8 4558628.6 4538660.7 5374991.7 5046881.1 5762973.5 5581170.5 5199337.4 5812456.2 1887184.6 5170642 4634086.3 5010211.7 3288620.8 5694821 5376418.8 5251009.1 5311413.2 1732057 1240714.5 4444008.3 5467158 260.6748_26.3 C09948 Kolanone M+H+NH4 Multiple NA 260.6748 26.3 4 260.6748_289.7 2448586.8 2455070.6 1758673.8 1889549 2288209.1 2903398 2982607.7 1312507.7 2395302 3499096.7 3554534.5 2569864.4 1971893.8 3299118.3 2603893.3 2855920.6 2850002.6 2650481.5 2005791.8 1882077.9 2047755 2057498.9 2988631.5 3778513.3 2784087.3 2188761.9 3466473.5 2457034 2183579.3 3096052.9 3270475 2865936.8 4416424.6 4115276.2 4085189.7 2417335 4616288.9 4829463.6 3275120.1 4228622.4 4134622 3859533.8 2427181.6 2826036.7 3238706.4 3453183.3 5196898.3 4168450.4 5052805.9 4753384.3 3377310.6 3658823.8 2815647.6 2545612.1 3858768.4 3491045.6 3828683.7 4142221.5 3921628.5 1543327.7 2677499.6 2170307.9 3049252.3 4140857.5 2728329.7 2220336.6 3377072.3 4204585.5 1967010.5 4745260.1 3607753.4 4378685.7 4475217.4 2737784.6 2837322.4 1642577.5 3990850.9 2334343.7 4126481.6 3649585.6 4099723.2 2658031 3552208.3 3703535.2 4384174.8 4001188.4 3973871.6 3587707.5 3413625.7 1658609.4 4576914.1 806230.4 3132722.7 2828687.8 1639069.8 3419271.4 1583711.4 2969326.7 2670757.9 3248160.2 3268209.2 2660292.1 2599779.9 3566254.5 2821241.6 2274860.1 3968975.2 1831450.9 3162041.1 3122092.5 3627048.5 1999938.5 1968010.4 2996336.4 3717131.3 3737194.7 4053356.3 3492143.9 3676580.8 3276359.2 1499932.6 3959633.7 2878704.4 2342525.5 2648000.8 1104651.9 1359801.4 1923900.5 2589863.5 4727449.3 4394108.1 1729044.8 4339623.7 3254997.9 2957357.9 2991357.3 3076893.1 5175001.7 4065549.3 1786678.5 3843852.6 4006173 2648252.2 4504826.5 5011842.6 3816506.4 2944101.9 2418325.4 3498416.2 3648026.1 2686838.2 2008677.5 4304105.1 2986448.4 3131335 2760417.9 4341775.4 2927049.5 3832818.1 3466313.3 4697036.5 3117367.4 4250561.2 4955012.9 2488434.5 3011538.5 4008765.9 4608493.3 4169038.3 4805320.3 2835222.5 2836719.9 3460889.7 2770851.6 3872302.3 5129748.8 2364918.1 2644795.8 2781295.4 381725.8 3684785.9 2824489.8 3761350.3 1760253 2353134.7 2775613.6 3545752.8 3541857.7 2657722.1 3827715.5 1845390.3 3591141.5 2755949.8 2885487.2 4126154.5 2412741.5 4328531.9 2813077.6 2348401.7 3369445 4075149.1 1864757.6 3382791 4686953 4421169.3 2016238.8 3895218.6 2587400.9 2595793.4 1884409.4 2695075.7 3298405.9 1893255.7 2950284.9 1900108.1 4423201.5 2437503 4093361.9 4119391.8 3413398.9 3878730.7 2625059.5 1945962.8 2505003.3 3151649.9 2755458.7 3464832.7 3091283.3 3241144.3 4574613.4 3057246.9 2522448.1 3098461 1218455.3 2795744.6 2058962.3 3009837.7 2814754 4164617.5 4491501.5 1747215.1 4697332.6 4548379.3 1854215.5 3610915.8 2269657.9 2717388.4 260.6748_289.7 C09948 Kolanone M+H+NH4 Multiple NA 260.6748 289.7 4 260.76_52.9 15057941.3 123426982 51456642.8 52633622.5 15704232.2 7577763.3 23151296.7 12501824.4 14672237.1 15789142.4 25613725.3 12572063.9 9342096.5 15961464.9 12649175.6 10052185 12427677.2 23801803.6 15419858.2 19397840.9 21942354.9 19363436.7 16345779.7 23360598.4 18159540.6 40472622.4 55642175.6 64707390 30179544.9 26571735.2 18216188 23245919.7 28639658.5 11731718.9 51246158.4 15743771.5 21267061.1 26110172 28090781.1 16549060.5 9901971.5 16343584.3 21145638.3 11980610.1 16261976.5 34916723.2 21240287.4 18964343.5 49046439.9 37914695.2 149452301.8 129229503 62802740.4 76426388.2 12864395.7 6900733.3 11217736.9 9180187.3 15908733.5 35179694.3 28767207.1 24970675.1 34243846.7 21986742.8 28116707.9 31579784.6 24442199 26316913.6 13985969.1 33431036.8 18155309.1 29374872.8 11037116.1 17559418.1 68133201.9 73335456.7 8523154 30230612.8 24124406.1 13547302.8 26462346.2 27035698 18130429.2 12016820 17045287.5 17737187.9 15510601.3 12321053.1 0 17109827.2 14491747.5 9957377.1 46965263.9 11493939 11596876.7 16064944.5 24532178.5 23245251.5 40157758.5 131026119.7 104846779.6 48373980.9 42038875.3 20284526.7 19977224.6 16568538.8 18551411.6 26139824.5 19358738.7 27769544.2 28512056.3 20636070.7 27749460.4 18126914 18284809.4 18680162.8 17223710 19317799.6 25585109.2 19967130.4 16363495.4 19678115.2 15071588.8 32483525.2 16461676.8 19453104.7 12207686.6 18964976.4 17359985.5 20983182.6 18947871.4 23400677.6 32778182.7 26062769 17141662.3 33638044.6 20273196.2 3852316.3 16680469.6 19802799.1 20143003.1 17369995 22239799.6 11688012.5 29478412.7 31165607.3 99048832.9 101291990 164834819.4 88308059.6 75587995.8 36730401.7 14119170.9 17419229.4 4414865.4 19645062.7 10902958.1 19476057.8 14150658.1 14844799.2 13144584.4 10292116.5 23809990.1 16668942.8 11816421.5 9986591 22256048.8 18942041.5 16480442.9 19941751.5 21591699.8 13775663.7 27541904.2 77743961.4 19964730.8 22552659.9 26110716.5 17678946.1 19284568.3 11304800.1 20989795.5 10983748.3 18839319.6 18894692.4 21352794.8 40023477.5 31418072.6 18364497.6 28095737.2 19221731.8 15393788.1 13065781.8 17909650.3 27809712.1 23855231 24661402.7 101269665 107461684.3 145851913.8 139512311.9 31442752.9 34009877.9 16728223.9 28388757.3 28258200.9 41350093.1 36896978.1 20879514.8 23310373 21857481.5 29021173.4 26732892.3 15174915.2 10559049.4 20084906.6 36124816 26997749.6 12192780.7 25176734.9 15630929.1 13753073 21587579.7 45729473.8 49838865.2 9047259.4 26957456.6 10025971.1 15699219.5 15183541.7 24215897.2 19076799.5 53769958.7 18834857.1 18486703.1 0 14048090.8 13698631.4 27385656.2 23038443.6 20119688.1 25314614.1 15912055.3 13989736.9 47428459 19525830.1 159219694 14322132.5 260.76_52.9 - - - - - 260.76 52.9 4 260.8139_54.7 38438694.5 16387631.4 19678033.7 17840937 42322438.6 45851250 54075910 44894199.4 52598764.9 46509718.3 53789378.6 45076088 42524873.6 45639056.6 48700245.2 43859152.9 45962553.7 50797086.7 53840602.4 53044058.7 48305786.6 50958861.6 47686890.9 57069850.4 54195153.9 20467217.1 18633977.6 45211286.4 45742751.2 61958232.4 50656533.5 56130354.7 49903571.5 42451926.3 42055442.4 47545802.1 51652920 55926838.6 48745343.6 46582996.7 48118449.4 47950398.1 54574505.3 46339026.4 45313592.9 55638553.7 52760220.8 47798576.7 18308092.8 19682000.8 0 0 27247602.4 27879635.1 38742451.9 48474426.2 51567137.1 46384731 50651301.2 43165010.7 67807843.6 77710743.8 58635788.1 40081794.4 46670056.8 51326384.3 43971982.7 49965331.9 54906254.2 59397188.3 65309310.6 43132341.3 45996770.6 43326225.2 23022691.7 25045661.8 49343364.8 39612708.8 48319161.8 44181863.3 49599548.2 47451294.3 55925026.3 50592618.2 47955811.8 38289119 45039989.4 44872295.6 59161960.7 39173061.8 53681760 41113973.7 24811449.1 46877664.1 45199731.5 39721522.4 50338183.3 22369941.9 19129872.1 0 21657147.6 18453007 21389850.3 44333233.3 49633757 45735790.2 61010978.3 38114114.5 56320090.8 47698423.4 65804281.6 41340934.2 45012296.3 51482249.9 56866047.4 47927645.2 55308973 44559113.6 46041853.5 50968914.8 37469687.6 46827394.5 38205547.2 22607276.9 50323887 42952523.8 78260577.5 43870638.7 48031670.8 37790158.5 45281204 53953731.1 46303390.9 43017829.8 43285556.8 47913204.4 45223645.6 0 50886738.9 52527743.5 49211330.2 43128641.4 55402059.9 45611323.2 45747559.8 65144535.6 29415468.3 30488613.3 23828044.4 21042074.7 27552511.4 14936650.3 47327933.5 42648649.8 60888845.2 50101922.9 45675306.1 47685607.4 40493324.2 54981070.2 51165335.2 52630214.2 54226317.8 53401247.7 67852898.6 76209364.3 53192001.5 48788248.5 60183319.7 51636990.2 45350434.4 53870258.7 38163790.6 28041955.4 18702651.5 38100461.7 45683387.9 59175304.8 44097401.9 49673764.5 59666964 56154715 46458585.5 46930661.1 43649451.8 46989637.8 44411638.9 33989021.4 40393976.2 41328870.4 44651867.9 45846632.9 38288773.6 36439485.1 54232640.8 39387167.1 31175183.7 30777499.5 0 0 25537798.3 24614136 51234354.7 46668673.1 37163954.3 44565694.3 63723198.1 66285878.1 44753469.6 42071814.8 45996667 44802328.4 49566200.4 55183455.7 44244878.4 44567013.2 51815257.2 47205363.4 32778462.5 47285945.9 40783900 46466272.6 27594184.4 23575190.3 60115857.9 62923719.5 65245904.3 59839753.7 49389252.4 58164828.9 52262210 29427464.9 50806174.2 47098841.1 0 46414917.6 42320598 42945924.4 42311727.3 48927129.3 57596339.3 44027920.5 47902729.4 23976836.5 24700510.2 18250497.1 37246711.4 260.8139_54.7 C20123 Dibromoacetic acid;22-Dibromoacetic acid;DBAA M+2Na-H Unique NA 260.8139 54.7 4 260.9243_296 889195.6 1137480.7 0 0 1197946.7 1279479.2 1226631.7 1366425.8 1311093.4 1237581.2 1262962.3 1161965.9 1133254.4 1058938.4 976108.1 1125517 1123109.4 730810.2 1076856.9 1158479.3 1130777.5 988676.5 1061663.5 1047159.9 905058.5 0 0 637796.2 666305.1 743249.2 839707.1 0 888438.5 883188.7 801407.5 920641.9 920200.5 0 0 869843.4 899463.1 0 0 657631.8 747058.6 834867.7 907133.2 0 0 0 0 0 0 0 0 0 0 603125.4 0 0 865177.8 1005471.3 0 882476.5 0 895437.5 714652.3 0 0 764660.7 1175376.8 881813.5 1192269.8 1208089.4 0 0 0 0 828553.7 497044.1 624969.6 618351.4 1119480.1 978593 990436.3 1052001.6 918264.5 0 797990.2 943188.1 885975.9 0 801141 0 920367.2 1286287.6 1148811.2 0 0 0 0 0 0 0 0 1455400.2 1067296.1 801754.1 779368 970580.8 927056.4 0 0 717982.8 0 889245.6 927279.1 796820.7 855039.1 672687.4 840066.8 0 888326.2 0 0 0 0 705298 0 981497 945478.3 479196.9 0 0 634717.9 473944.3 805416.4 994649.3 0 857812.9 858271.2 912684.9 942199.7 1020635.5 622733 0 0 0 0 0 0 0 0 0 685602.7 867830.2 0 776547.5 0 0 0 1238694.7 1093474.2 0 768151.3 0 676017 0 0 0 799525.2 655740.7 888081.4 0 0 0 0 0 888976.1 0 776208.6 0 643321.3 1013947.1 0 509631.2 0 0 627179.8 0 0 738561.6 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 810460.4 627889 0 953853.8 0 0 0 0 0 0 497383.4 656962.6 0 0 852183.2 0 609402.9 735536.1 0 919413.3 897429.4 755975.6 723517.5 647084 840070 0 0 0 0 260.9243_296 C18586 Calcium formate;Formic acid calcium salt 2M+H Unique NA 260.9243 296 4 260.9272_21.8 0 0 0 0 0 0 253772.2 0 0 0 263950.9 0 0 242762.6 210384.5 277202.8 219853.5 0 223813.1 0 319686.4 253644.3 277957.2 0 0 0 0 0 0 227428.4 0 0 0 308229.5 0 241035.4 299749.3 0 0 0 0 193241.4 0 0 0 0 301266.8 0 4036004.1 4728951.2 0 0 0 0 0 0 0 209489.2 0 0 0 0 190391.1 214853.1 0 0 189899.5 0 0 194601.2 247155.4 0 0 0 0 0 0 0 0 0 0 162063.8 172546.8 186614.5 199099.7 239062.9 186363.4 0 201289.6 193362.3 189201.5 0 0 0 227664 169226.9 208546 6032165.1 0 5709242.3 0 0 0 0 0 0 374443.4 406394.4 371456.7 370833.2 325431.7 0 401026.2 363846.1 376942.1 404016.9 0 407646.6 367927.4 434452 392672.2 0 405676.9 9496518.4 385255.5 406549.4 409612.6 419211.6 419686.5 398344.7 389186.4 390619.5 0 402232.2 0 354878.7 323415.3 511659 452596.8 354000.1 469370.8 409189.1 303263.2 382351.4 360286.1 360544.9 0 0 0 4479172.3 2437783.6 1097720.7 84291.2 153496.3 0 120352.3 109047.6 0 134623.5 113610.1 118773.8 105510.8 48670.8 0 109040.4 65105.3 128896.6 142718.4 108081.2 135415.3 148250.8 118271.5 175824.8 3067700.6 5112303.2 124667.8 0 154523.6 101253.6 0 0 102553.5 128763 0 129872.8 79752 151790.2 0 88737.9 70310.1 111253.7 162639.1 0 116942 120375.6 132038.4 5012095.9 95960.4 5897102.2 4759366.6 4963437.3 4193239.7 63516.5 0 34129.3 0 106568.6 0 0 0 0 0 0 0 0 6217.8 0 0 0 6887.7 16253.1 16307.1 3593359.6 0 0 3941.9 37393.6 0 24533.4 29016.5 0 0 61105.2 12494.7 114546.3 30286.7 0 8296.9 29335.4 50218.3 50338 39343.2 29209.2 2350925.6 1746685.6 4593845.5 0 260.9272_21.8 - - - - - 260.9272 21.8 4 260.9353_103.3 3532107.1 6648402.9 4443222.7 4826480.3 5777608.1 6094052.5 3833812.2 2068555.6 3081897.3 3526243.6 3108377.9 2993231.3 4069559.9 3093121.3 3902017.5 3916760.7 5334935.4 5966394.7 4327542.3 3397865.5 3329562 1307167.5 4802224.7 4183155 4184582.3 4346485.6 3012286.5 3653886.9 3804320.1 7617645.8 3600541.7 4909168.7 4060062.9 3805458.2 6057780.8 4401002 3790654.4 3851554.7 3814948.1 5418352.1 5665816 4663356.3 5658982.5 0 3207124.9 5035866 2794947.3 6084571.1 5253176.5 3985486.1 4152940 6518474.2 0 0 3402922.2 3724468.3 2711308.4 3380689.8 5247252.7 3962439.8 8985106.2 3710529.4 4031999.8 3662562.4 4119652.8 4814384.1 5576229.2 4426529.7 4321868.1 4494352.4 3016456.4 2887942 3334835.1 3716129.2 4701068.5 1613234.8 3911415.4 4816160.3 2892431.3 3924821.1 3420310.9 5263799.3 5093672.2 4584506.9 4817636.4 3639009.6 5969117.4 4312314.7 4760792.8 4823452.4 5896547.2 2278887.4 4057444.3 5622764.1 4823352.2 3847814.7 3020094.4 4094246.8 4346558.2 4322610.8 3758829.3 3700462.2 5380443.9 3704206.3 4954432 2536604 2886683.8 2017654.9 5920830.3 4602302.7 4864441.6 4296020.3 2499884.8 3504351.4 4760976.8 4860020.2 3723645.5 3313072 3957755.7 3863833.2 4836815.7 4898495.7 7149704.8 5850422.8 5324036.5 3809336.5 5218609.3 4211121.6 3519870.5 3545133.5 3903342.9 3979456.3 3984937.4 5430019.2 3896328.3 4137750.5 4585285.6 0 4930067.1 5288674 7614097.8 3930726.2 4446690.9 4595888 5542800.8 8384962.7 4530431.8 2956131 0 8302660.2 5993715.9 2286083.7 5254932.5 3015860.6 4294643.8 5511703.9 4934323 3674117.2 3856840.4 4789040.9 4267651.6 5312793.2 4562661.6 3214080 5930569.6 7127750 4487745.1 4018210.1 4990172.4 5079190.8 3804401.9 4901473.6 3767538 5664700.5 3445986.8 2606514.2 3025229.4 3425730.7 3952775.7 4403823.3 4504478.3 4815417.5 3936198.8 6320587.4 3572314.4 3942652.6 4220775.6 3307719.3 5312381.7 4949162.2 3598822.4 3837149.9 2880757.8 3892678.8 4960463.3 5357862.4 6440413.7 7309993.5 4462440 5088755.3 4383844.8 6347509.8 3942617.4 8552580.8 5151361 3469864.8 5807604.8 3576973.2 4250451.7 2983170.9 3283795 7304611.8 3211271 3672745.5 3856276.1 6200286.9 3773575.7 5077735.9 4989351 3069744.2 4493824.1 5900985.2 4046513.4 2927674.6 5021142.1 5834647.9 5660458.5 4453988.3 3736068.5 5469472.3 4761741.3 3406496.4 4296968.1 3976306.7 0 3992077 4361461 5984252.3 4320103.6 5156681.3 4112152.7 6049772.2 2875123.7 3532947.9 2940599.3 3293458.8 3345264.8 260.9353_103.3 - - - - - 260.9353 103.3 4 260.949_22.4 0 214417.8 0 0 0 212252.7 0 0 0 185572.1 0 0 207212 0 220397 0 182901 0 0 0 0 0 0 0 280972.2 0 0 0 286515.5 0 0 253995 324244.6 0 0 0 0 0 0 0 227959.7 0 0 0 0 0 0 0 0 197874.5 0 0 0 0 0 0 0 211350.9 0 0 0 828264.8 0 0 0 236902 0 282696.5 184756.7 144476.6 0 0 214710.2 0 0 0 190755.6 204831 0 0 0 144467.1 0 166074.9 0 0 135877.9 145217.7 139741.7 156866.6 0 125374.6 0 0 0 170694.4 0 0 0 0 0 170616.2 0 344796.6 0 212272 0 0 0 0 143408.8 0 0 173809 0 0 198423.2 0 0 154151.8 0 0 0 153513.5 0 0 207434.7 151762.4 153191.3 0 145833.5 153192.7 126730.6 0 0 0 154036 1906408.6 152193.2 0 157200.9 145115.4 149444.4 250036 166935.3 0 175205.3 0 0 838272.8 250870.3 1445282.4 0 0 132472.6 0 0 0 120340.4 138995.6 0 139267.5 112942.2 139521.7 0 0 92701.8 103389.4 0 0 0 0 0 501363.3 0 0 0 0 166616.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112821 0 0 112236.1 0 88626.7 32408.5 0 0 294741.6 83218.4 0 0 104972.4 113708 0 0 80025.5 0 91360.7 0 0 105616.6 0 0 0 0 0 0 0 0 0 178177.6 88892.1 0 139957.7 86375.2 0 0 228946.1 0 85842.3 0 56907.4 71675.2 0 556319 170972.2 1059521.8 1022527.2 1212882.2 409516.3 260.949_22.4 - - - - - 260.949 22.4 4 261.0105_63.7 43689444.3 2482876.7 22846892.7 30340692.3 64451995.4 78168043.9 109567865.1 91338167.5 80780098.2 63349398.6 121306565 98383088.9 73684330 89785949.4 111420553.3 99564315.2 84539408.2 71979596.2 74590046 72233620.4 69740884.2 95392513.1 106661862.5 112448511.1 74892894.9 29883351.3 32662666.1 72552980 81135318.9 80480720.8 77563280.7 81539569 76576720.8 88923038.7 86430122.3 99165554.1 72825123.1 78190740.5 102926443.3 64526244.8 61947839.7 76500287.4 67968290.8 64863872.1 65961998.2 89708775.6 47895642.1 47326878.8 25171415.4 23946014.2 806707.3 0 50438621.6 41113213.2 76149003.3 74012531.5 81522120.7 62492602.4 114851636.2 95052867.2 73835195.2 108970127.2 89148285.9 101187794.6 110196435.6 88229845.3 72790748.4 100483167 74322413.6 68749338.2 83455230.8 62780583.9 63793814.7 67117388.3 40151507.9 27200910.5 87882421.5 95375659.6 66462989.2 69774002.5 67925033.3 112118780.8 72398838.8 87322522.6 100238256.1 84619755.7 57063122 88253365 64047510.7 67745924.4 112942821.6 64368955.7 37476396 93984904.4 64541409.3 85481864.5 50549115.1 22194771.4 23307923.2 0 0 25420684 27787411 118947800.4 65586443.9 85052210.6 71610337.3 49318437.4 79800736.7 78066032 104926305 104756639.3 80971725.1 81322849.1 76364619 69853752.7 77611714.7 104071789.4 85878254.7 64613740.4 96413458.6 83595127.2 70020263 23550522.3 70979134 58318105.6 54911549.3 83980884.4 95663749.8 89680080.7 92605507.7 57598651.1 64419995.6 69506275.8 60487724.1 106741213.2 107331347.5 22614715 90625025.6 76075509.8 86782928.3 58014002.4 79573173.1 78745480.6 70591835.6 114427529.7 34705872 41112782.3 1839365.2 4310440.1 38673398.8 10533968.6 89303498.5 98219075.4 77687322.8 113780269.4 73162027.5 94514434.9 45751262.6 73269786.1 69151853.9 66995824.8 90119983.9 67031593.9 85798220.8 77595145.7 61579760.2 58160193.3 110354695.1 113841481.3 90111712.4 87111467.1 98702015.9 39785288 15015704.3 91828301.2 66649535.6 101498172.7 68007166.7 77468227.9 76805529 71367266.4 84280127.4 68564066.1 71779875.8 65014015.3 105370151 63448267.8 92817763.9 58897304.3 58624426.3 85871498.3 47402267.3 56953130.6 80344600.2 100143547.9 41640639.4 17027393.1 3475085.4 7315482.2 27165928.4 30971564.4 74440001.7 129610750.9 104179146.3 96661928.8 109638987.5 107801781.1 98275655.6 68335972.8 71616317.5 97690963.5 63801202.3 92849447.2 71629477.4 108159665.9 76790099.1 88781541.6 58444347.5 83267997.6 67357960.1 79581559.8 28779187 35919273 73098800.1 71047663.8 107818254.3 98084738.8 89578570.7 68424589.6 66783885.9 34112402.6 70211820.3 71620178.9 51251681.6 57523618.6 66618028.7 94620473.6 73487577.6 68062747.9 87553899.7 80052158 72802773.7 21610762.2 25390871.4 8333877.4 60883478.3 261.0105_63.7 C11434;C17163;C18775;C19511;C19557 2-C-Methyl-D-erythritol 4-phosphate;Aerophobin 2;Benazolin;Potassium bis(2-hydroxyethyl)dithiocarbamate;Bis(2-hydroxyethyl)dithiocarbamic acid potassium salt;Treosulfan M+2Na-H;M+H+NH4;M+NH4;M+ACN+H;M+H-H2O Multiple NA;NA;NA;NA;InChIKey=YCPOZVAOBBQLRI-UHFFFAOYSA-N 261.0105 63.7 4;4;4;4;4 261.0434_69.2 9851098.5 8762160.3 8479561.4 7864688.9 6292078.4 11205544 11077308.5 8179555.9 12119158.7 11527180.7 6698897.4 7592718.5 5434266.3 7773390.4 7939694.7 6900720.9 7043856.7 6730351.6 11124765.1 12013056.4 13101745.3 12194682.6 8775930.7 0 11517760.5 8105001.4 7155376 9031123.4 15627893.4 5994058.4 9057478 8958935.9 9082307.8 9861157.4 8603215.9 9053403.6 7562289 11929307.6 13201054.7 6512864.1 6880837.4 8468994.9 8521706.3 10838648.3 10899608.1 12292498.7 10981314.4 11086500.1 8035987.8 8161770.3 13630752.4 9312911.4 8400756.2 21926655 6482707.3 8357250.8 11339058.8 11914962 8684328.4 9691498.2 11119341.3 6172036.1 9347201.1 6492759.4 9801810 9668495.8 10777652.8 8254793.9 9812090 11078510.8 0 8910137.9 10196269.8 13100192.9 8124760.1 8807335.6 7810312.9 11865756.4 10934892.1 11687321.5 10084532.8 11421803.9 11564700 7283581.9 8555509.5 11027711 9436308.9 8371902.8 10480228.5 7803264.2 10315740.9 8559209.1 10612276.2 10566937.5 7223031.2 10677215.5 8550662.2 7682284.6 7286310.4 9600932.7 10324390.1 7417580.7 6691369.8 11079923.7 14845142.8 12462287.2 10167112.7 11178137.3 8359652.4 14458299.4 12024036.5 8789317.3 13448201.4 12111374.3 9558253.2 11780095 5892320.6 0 8217224 9274739.2 7417616 7545328.9 9901595.3 7053048.4 10205959.7 7999556.7 11996135.2 11275152 6528282.1 10329252.5 8076194.5 8709061.5 10695430 10765727.4 8043917.2 7441694.5 7906433.5 0 10081711.7 7350213.7 7100824.1 11784687.1 9431680.6 7333788.7 7692888.2 12084122.6 8967004.7 7737935 12105022.6 9331464.4 8632953.9 3783769.7 6938920.9 5982733.5 7668655.4 5910149.6 10186032.1 4995534.9 6335246.9 10528134.9 10229526.3 10361179.3 4088844.4 9090461.4 8531402.1 9184911.9 10912167.3 10146363.3 11108564.7 12741602.8 7996078.6 10323213.4 9217201 9253412 5668273.1 7879239.6 9237717.6 12666856.2 11184972.8 12797921.5 13963039.3 8820473.8 9219751.7 10761206.8 11842355.5 9459074.4 10259364.3 9652869.8 10754625.8 10574950.7 10257309.7 8566772.5 8968533.2 13286434.2 11738446 9974462.1 0 7048634.3 10891010.2 9821926.9 7267117.2 6996250.3 10791988.9 6097999.4 12024363 11108833.3 10562768.3 12023761.6 11886570 5921544.4 12321775.4 11071414 10992148.2 12183141.3 8530783.8 13674039.5 13630702.5 11913306.1 12209882.5 12458529.7 7636336.5 12443758.2 7580664.6 7707957.9 9016141.2 10642855.8 7511940.8 5060735.8 9535284.6 10059761.6 12743213.3 10872333.7 12125304.5 9043323.9 0 11940751.9 8185801.6 8225569.5 6118476 10941074.4 10376570.1 9768599.2 6693074 7018575.6 6289207.4 8434049.8 8422499.8 261.0434_69.2 C07649;C11123;C17359;C19303 5-FU;Fluorouracil;5-Fluorouracil;Pyrazolate;4-(24-Dichlorobenzoyl)-13-dimethyl-5-pyrazolyl p-toluenesulfonate;8-Hydroxyalanylclavam;44-Thiodianiline;44-Thiobisbenzenamine 2M+H;M+2ACN+2H;M+2Na-H;M+2Na-H Multiple InChIKey=GHASVSINZRGABV-UHFFFAOYSA-N;NA;NA;NA 261.0434 69.2 4;4;4;4 261.1097_81.3 2135478.2 2914480.3 2130352 1181917.4 1462404.2 1314438.2 1674630.5 2091074.4 1478057 2488547.4 776530.2 1431885.4 1470740.1 1007354.8 2665767.6 2047975.5 2524267.8 2423189.7 1246156.7 1641110 1653894.9 3088034.3 2206511.7 2526759.5 2420253.8 1139130.9 2545630.4 1761629.8 2291748.1 1429841 2409956.1 479722.7 2260950.5 3094253.4 1252474.9 2389282.8 3254383.9 2451006.6 1810882.5 2671025.3 3054132.5 1707450 2386552.2 2954765.7 2512730.3 861812 2902432.5 2214592.2 2387953.1 1476027.7 2363485.2 1107307.8 2303400.4 1133872.2 1576229.6 1767845.2 1827861 1807667 1871865.4 2622416 1252284 1807080.1 1062239.1 1568179.1 1314111 2057825.6 1089610.6 2318897.7 1097370 1096853 3061507.2 2009784.3 1969644.1 1216376.4 2288908.8 1957805 2458630.4 1998720.6 839143.3 928284 2816044.8 1954901.4 1680150.9 3280869.4 2511624.7 2935413.7 1893793.3 1643362.3 1798808.8 3057159.7 2560997.8 3053734.8 3110276 2541687.9 2434189.7 2612950.7 3329693.5 2112025.6 2642877.2 1806871.3 3107357.8 1959215.4 2673149 3084723.6 1777077 2531966.8 502073.3 1558475.9 859937.3 794077.4 1529595.1 1543177.3 2025374.2 1402670.1 1361190.2 2348441.9 2421616.1 2491426.2 2023130.6 2958433 2765984.2 1608163.9 2153655.6 2008990 1708594.5 2764169.3 1646387.5 2357628.7 3181391 1433665.1 2018996.1 2126891.6 2985862.9 873908.7 2848842.9 2185526.8 2960050 1788830.5 2118486.4 1762193.6 2461140.7 2137059.5 1469320.3 2710607.6 2362842.8 584663.8 2361502.1 2387139.8 2198190.6 1261683.3 2006004.4 1509052.9 1534303.7 2632723.2 829393.3 2353664.1 2554721.6 2487922.4 2714033.7 2930496.5 1568193.7 1019715.8 2499708 1804086.4 2286047.7 1054012.1 2135008.5 2108466.1 1280269.2 983519.6 2293638.1 1863431 1278019.8 2056598.5 2018943.4 2058873.7 2053471.3 2565513.1 1345227.5 1721439 1836897.3 3454424.7 2252142 2219492.7 2627512.3 2021543.9 1626697.4 3308312.5 1895456.7 2164649.6 3107211.7 3093259.9 2215825.5 3251537.1 2162483.3 1052466.3 1859744.3 1269763 3439338.9 1436318.1 1889637.9 2005204.1 1810443.8 1730808.2 1572183.2 1518900.2 1521210.3 2321957.2 2385554.5 2938626.3 505413.5 1345720.1 1524873.8 2159543.4 1012981.5 2813260.4 338008.6 1860702.2 2347196.4 1402960.6 2586476.2 2476585.5 3064304.1 1489514.5 3338668.3 2283653.6 2767467.9 2372156.7 1453150 3011775.8 1646096.5 2801465.4 2114500.7 2552281.2 1889630.1 1823226.6 2348737.1 1757065.3 2823463.9 3074673.4 2152608.4 2882661.7 2764323 2446060.6 2481701.2 2720489.9 2920417.2 261.1097_81.3 C09392;C09495;C09680;C09923;C13634;C16812 8-Deoxylactucin;Linderane;Hemigossypol;Cyperine;23-Bis(4-hydroxyphenyl)-12-propanediol;Homobaldrinal M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;InChIKey=KXXZLMLLYMPYJE-UHFFFAOYSA-N;NA;NA 261.1097 81.3 3;3;3;3;3;3 261.1098_220.9 4294505.5 3876869.4 4008980.1 3622284.1 3072382.6 2665461.1 3391311.8 3718959 1779687.7 4699412.2 5351484.7 5070489.8 1827793.6 6339901.2 4178013.2 4394477.6 3886185.8 3993369.2 5575773.8 3801060.8 2784605.6 1185911.2 433534.7 5347085.1 4157464.1 4401429.8 2595097.7 5390857.8 2320425.9 3608857.3 5415783.9 1522496.6 1724292.2 2436571.2 2765488.2 2844625.8 4514334.3 3387775.8 3595889.8 6957024.9 3439077.3 2028678.3 3500560.6 4167789.7 6409636.8 2218338.1 3549677.7 5437252.5 3955876.6 1785990.8 3824361.6 3474047.5 1580742.2 2111204.6 3732862.8 5119453.5 1552185.8 2068309.3 1708047.4 2581971.7 1253815 4378256.3 2205313.3 5016687.8 1676808.7 2837527.4 3476947.7 4886802.4 3485197 3164071.3 3862711.3 4664930.9 3304068.6 2788991.9 3017842.1 3519272.6 3939131.5 3476875.1 1530912.4 1972073.3 5527037.7 5239984.8 1727596.9 5508668 4478588.8 3293886.8 6587144.5 3116554.3 4165595.4 2885617.2 0 4891873.6 6188531.1 2865415.1 3938020.6 7259647.6 3690172.1 3941878.6 4233943.3 4380539.3 3264905.5 2263305.5 2730439 1503173.4 3958316.7 5715156 4222339.4 3633327.5 2983599.1 720140.3 3676062.4 4831697.2 4505082.1 3791854.9 4272098.8 5162193.1 4528366.2 4319257.1 1302835 2647479.9 4523590.6 5019651.3 3414171.9 3354592.6 5857426.2 4672987 2031401.5 3451109.5 5666972.5 3378887 2757233.9 4594914.5 3452312.3 5632102.8 5847514.7 5629670 139255.6 2799472.5 2126243.5 3120108.4 4193925.6 3775356.2 2820972.6 4035494.8 6021167.1 3976870.1 2524066.5 3320979.9 2687730.7 1808711.6 1995700.3 3611039.2 2407239.3 3021276.7 2425487.5 2585074.3 4958479.5 4439499.5 2166743.1 3942258.8 1075010.9 3849653.3 1759371.4 4234337.2 3105475.2 4510281 1375250.5 4693383.4 3228933.3 3627455.8 5481741.8 3570393.4 5298595.8 1727663.5 3832097.9 5011257.9 3339790.1 5242307.5 2037012 4037876.4 4321941.6 5687865.4 5344967.6 3248760.8 5118345.3 7541347.3 5372145.1 3801850 5746383.5 4169373.1 5640532.3 1388085.4 4779046.7 4562250.6 4737741 1302610.2 2556788.1 2988183.7 4268247.7 4179138.4 3197094.6 2843948.4 1992424.7 1490092.7 3331254 6051566.9 3510116 4486344.3 5766045.4 2823070.6 3273033.6 1722582.7 2459308.2 5148506.9 2586688.5 1628028.3 5672988.1 3441354.1 5770652 2800281 2025747.7 2376352.1 3717997.5 3530285.3 2875171.8 739311.7 4092506.9 4389401.9 3427749.1 7108140.9 5645158.6 5620802.7 5898982.6 5914109.4 2576390.1 3763339.9 4667542.4 4067866 5638066.4 3519847 3166817.2 3127631.8 4767741.4 2219898.1 2957180.2 4574427.5 4344988.7 261.1098_220.9 C09392;C09495;C09680;C09923;C13634;C16812 8-Deoxylactucin;Linderane;Hemigossypol;Cyperine;23-Bis(4-hydroxyphenyl)-12-propanediol;Homobaldrinal M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;InChIKey=KXXZLMLLYMPYJE-UHFFFAOYSA-N;NA;NA 261.1098 220.9 3;3;3;3;3;3 261.1194_71.8 201400.3 541035.4 0 0 693156.1 0 0 0 1662789.6 0 0 0 0 0 0 0 0 0 1661361.6 0 0 0 0 0 0 0 0 2331873.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1058385.4 0 0 0 497379.1 0 0 0 0 0 0 329222.1 0 0 0 0 0 1784378.2 0 0 0 0 2753036.3 0 0 0 0 0 6391961.8 0 1695495.9 0 1055376.8 0 0 0 0 0 0 0 0 0 266187 1310725.6 0 0 0 0 651066.4 853533.9 0 0 526339.8 601281.6 686894.4 0 0 0 0 0 0 0 0 0 0 406634.2 0 0 0 3497837.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100300 0 0 0 213657.1 0 0 0 0 0 2564519.6 612590.1 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 10570.1 2229277.9 0 1340498.9 0 0 0 0 0 2275698.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 901871.2 0 0 0 0 0 0 0 0 246606.2 0 597328.9 934034.9 0 0 0 0 0 0 0 0 0 0 0 0 0 268861.7 0 0 912182.2 0 0 0 0 395195 0 0 0 5212798.9 0 0 0 0 0 0 0 0 1210434.3 261.1194_71.8 C00475;C02961;C05711;C07813;C16609;C17868 Cytidine;Cytosine arabinoside;Cytarabine;Cytosine-1-beta-D-arabinofuranoside;gamma-Glutamyl-beta-cyanoalanine;Beclomethasone dipropionate;Beclometasone dipropionate;Didemethylcitalopram;Morusinol;Oxyhydromorusin M+NH4;M+NH4;M+NH4;M+2H;M+H-2H2O;M+2ACN+2H Multiple InChIKey=UHDGCWIWMRVCDJ-XVFCMESISA-N;InChIKey=UHDGCWIWMRVCDJ-CCXZUQQUSA-N;InChIKey=QUAADUAOVLZBJM-IOMOGOHMNA-N;InChIKey=KUVIULQEHSCUHY-XYWKZLDCSA-N;InChIKey=RKUKMUWCRLRPEJ-UHFFFAOYNA-N;InChIKey=AFOKZNPZDXHDHD-UHFFFAOYSA-N 261.1194 71.8 4;4;4;4;4;4 261.1309_226.4 3332020.9 4151964.8 3928770.7 4589407 4052692.9 5073622.7 2966421.3 3803126.6 4883447 6321849 5213261.4 5843685.7 3996801.5 4840888.9 3996041.7 4520575.8 5018167.3 4098566.3 5133307.5 5031043.8 3719492.1 5424939.5 9154160.7 4141249.7 4890283.3 4592556.2 3423283.3 3213621 6185200.9 12509939.1 3379534.5 7704116.5 4140472.7 3709902.3 8320436.7 4995712.5 3313633.9 1921280.9 5560860.7 3517140 2632353.5 4012399 4086848.8 6708673.7 4325869.4 2809610.5 2480796.9 4126908.7 3646558.2 2699181 2015577.5 4078351.7 4771815 4534525.1 3850927.6 5222514.4 5455572.6 5140639.7 10227358.9 4845389 7937719.6 5671644.3 3323346 5921330.7 4025093.6 5370863.8 9979260.9 4380659.1 4377327.4 6489673.8 6417154.4 5641700.9 3798508.8 3762175.6 4044274.6 2404500.6 3901721.3 4662356.7 2473423.2 3450616 2952889.1 4576512.9 3175914.7 2316542.6 3681159 3140842.5 5554998.3 5089324.2 3069250.1 2680911.8 2600134.5 1460735.7 1210430.7 5129664.8 3657593.1 5147732.8 4486182.9 3789117.3 4729014.8 2295833.4 2673519.1 3623732.7 2873304.6 4356771.8 3532827.5 3970359.4 5273312.1 3167216.1 10449287.3 1280804.3 8647633.2 3105637.1 5347670.5 6277921.1 6576093.9 5848033.7 4288242.5 5070409.8 2401648 2983453.7 4309871.1 3719033.1 3113651 5640325.3 4399037.6 4072862.4 6436128 3748906.8 3179081.1 3244010.4 7383398.8 4998383.8 2085079.2 5278892.7 2843521.5 4630342.2 4121737.6 6152414.8 5498746.6 1663064.2 2993580.5 5775323.7 2907659.1 5370440.5 5786059.5 5235268.2 3042999.7 2685885.3 3360298.2 4332006.5 6216289 4510887.7 7487325.7 4114473.9 8211461.3 8862692 7366028 3511870.5 1856283.9 4981856.3 9048800.9 8287343.1 3098371 4436486.5 7171414.9 4827398.1 2397480.3 3073347.8 2206087.1 2911019.6 2955549.4 4190245 4102885.1 3911065.8 2182312.2 4411700.5 5845213.3 4066564.4 3875222.6 3018306.3 2370694.7 3861046.1 1805834.3 3751780.7 3933400.6 3524378.3 3667612.7 4950170 2825082.9 5572423.7 3362177.3 6697189.6 2920624.2 4653487.2 6022380.6 4438700.6 4372416.4 4162446.2 5222541.7 6791855.4 4132343.9 6429480.9 5458183.4 6781636.1 4807448.1 4027244.9 6226578.7 3603511.8 5227308.7 8560413.3 2285666.4 5582076.5 2334912.5 3321102.2 2833562 1619442.5 2851774.3 6318133 3720452.3 4360447.8 4769672.8 6123168.3 2971185.9 2645762.7 4775769.1 3121282.3 6852755.9 2229441.9 4093654.1 2805249.8 4759410.5 4669585.7 3611447.7 4527612.9 7110775.6 2034458.3 3977848.9 4383080.8 6028099.4 3976137.2 4665450.1 6635247.7 4595425.1 3227566.8 1644840.2 2592984.7 3630530.5 261.1309_226.4 C03417;C10285;C15328;C18954 N(omega)-Nitro-L-arginine;N(G)-Nitro-L-arginine;4-Prenylresveratrol;NN-Diethyl-2-4-6-methoxy-2-(4-methoxyphenyl)-1H-inden-3-ylphenoxyethanamine hydrochloride;Nitrilacarb M+ACN+H;M+H-2H2O;M+ACN+2H;M+ACN+Na Multiple NA;NA;NA;NA 261.1309 226.4 4;4;4;4 261.131_26.1 686855.2 4233082.9 1186168.3 1586236.5 689467.8 411706.3 557711.4 540509.3 357435.7 1140407.6 536218.9 579301 402740.5 610018.8 1042878.3 478322.1 551377.9 443629.5 598799.2 547581.2 542515.2 482724.5 858226.1 620731.3 974158.4 1643696.5 1335805.9 389161.5 663025.2 2333319.3 3703131.3 353962.8 695324.5 415281.3 358458.1 498373 1641530.3 851283.1 723299.7 1296715.1 1266232.1 917417.2 284503.4 367076.7 350764.3 2539076.3 421994 365396.8 771616.9 716722.6 3659328.5 5346652.3 1436758.7 1004938.8 1429226.6 420505.5 1093498.5 1476250 422787.8 276056.2 464368.2 762277.8 398539.5 449066.9 378349.8 504653.5 407761.3 738938.5 696537.8 1208248.1 446220.9 2841429.8 436851.9 382343.7 1179469 1240851.9 624689.5 734664.6 444142.3 547693.2 992201.6 1701520.1 2366954.7 364069.4 441488.7 313543.1 298730 1280167.1 347319.6 826786.4 409339.5 345415.9 1453280.3 321191.1 369902.2 1238543.9 472529.1 1529100.3 1652941.6 2714272.7 3126026.4 653619.6 1002268.3 539214.7 608275 255009.6 298836.7 536678.2 528760.1 761189.2 268285.2 1000169.7 329156.8 1240520.3 404055.6 1994386.5 715910.7 548795.2 638026.6 264338.1 1302591.5 948219.3 409166.2 977041.9 458514 939426.8 499964.3 404054.9 882972.9 502372.3 958821.5 335983 317814.5 2708107.2 2462892.2 359727.9 510681.8 2012728 237282.7 415867.6 333282.4 426849 3048545.7 614531.4 803806.3 293354 2076222.1 2033396.7 4037559.9 4686465 1231594.1 856985 542092.5 397570.1 419750.4 1574949.2 428116.2 478132.5 344049.6 388535.7 407563.9 356294 620983.5 1284944.4 1198565.1 348164.5 388006.3 359118.7 1957778.8 361622.6 698292.8 732205.6 2447751.7 1664740.2 1297655.9 379503.5 445395.3 577526.7 297138.5 436246.9 1715546.5 476962.5 367761.2 403610.2 482067.7 536831.2 486572.9 567901.1 399302.3 2414526.3 444660.9 625419.8 480143.2 1332639.5 411468 1124732.8 1643160.5 2327741.4 3525112.2 3546512 1608684 1371943.3 362228.9 234476.8 648431.2 434000.8 165515.3 327747 572452 546161 2668672.4 158538.5 216275.9 231467.5 378516.7 344797.5 278937.5 270218 1223587 251388.9 247058.2 231830.3 2290356 1169140.1 536289.9 240334.5 980643.6 1857231.9 765869.1 1414511 352085.7 556839.9 2122988.2 1058200.8 1167897.9 773884 985312.1 766998.1 252260.4 1701470.7 752875.1 135538.5 959980.8 2773212.1 2062686.8 3169088.1 481983.5 261.131_26.1 C11079 Pirimicarb M+Na Unique NA 261.131 26.1 2 261.1463_51.4 2878477.4 29847514.8 126632914.2 121849116.7 1206006.8 974291.3 705033.8 758702.3 966315.9 1093536.6 9453287.1 888481 1333352.8 742210 1204298.4 2025951.3 763587.4 1204110.8 5819027.6 1012742.7 721960 1018738.1 674196.7 4928341.8 0 135369726.8 128134127.1 4838681.8 1220920.9 11462720.7 1314760.2 1021923.5 6213304.2 0 1811769.3 6019521.1 4332008.7 0 1075917 1269917 0 592394.9 657338.3 812583.1 1196796.3 1353404.7 1030431.4 1136192.9 129124417.4 125382175.7 42414316.4 28661724.6 122887003.6 124559000.1 0 0 226601.2 0 0 517990.5 1037993.7 35279220.9 0 313288.7 1400822.3 70096.7 0 0 67078.2 168688.2 25150306.6 0 0 0 134081123 125581780.4 0 0 240284.4 0 3465619.9 20430.6 833508 0 0 88718.5 0 247624.6 409259.7 0 31261.5 3529215.9 0 0 0 0 245782.2 126115312.4 127977932.9 39223520.6 35403967.4 129195723.6 129625577.1 1288416.7 1551996.3 949413.7 2826519 0 1176672.5 1948814.5 1726611.7 2310454.8 1600957.8 1288025.7 9851852.9 1487290.1 5296724.2 6300966.1 0 1145104.1 1158183.7 10575959.3 1287728.5 128753513.9 1160096.6 2098550.5 1687253.6 0 5192245.1 2113915.6 1120366 9407569.3 1723384.3 1731700.8 965829.6 8665223.4 933920.8 0 1113291.6 0 1295277.6 1177214.7 1308909.2 1322784.1 1350595.2 1742357 139700558.4 143289225.8 39244599.6 33261911.4 98598884.2 116489885.3 1281824.3 2005146.7 315398.7 1222518.6 83576.6 426628.5 385606.6 709425.5 1480661.9 807521.4 4848127.3 0 2991074.9 1118401.8 1232266.6 464227.7 4642948.9 680814.6 0 485756 772951.7 110532667.3 127248681.7 1614635.8 7522669.5 1860007 1215595.4 2323808.4 7088753.5 635565.3 0 1157400.4 1401416.7 1397947.9 0 227251.2 1750916.3 2153302.9 495835.4 0 0 1728052.8 629666.4 757044.2 130199360.3 159178883.8 40253634.5 33808626.1 121969293 115758870.6 1166712.6 796392.1 1182641.3 897064 1915751.1 1263827.4 905808.1 13253830.1 1729589 1562026.9 1764175.1 1289235.4 1812296.5 759803.3 1170978.8 1357056.3 686049.7 1751678.5 834163.3 1025805.3 136782825.9 141540354.6 858616.4 1823448.5 4386387.4 2321758.9 789810.2 1663577.4 1317027.6 1171120.8 146851.4 148962 153929.1 342428.7 0 1464818.7 11196937.9 762841.4 1137600.3 470477.3 713404.1 122409020.7 124517999.8 38979744.3 2792272.6 261.1463_51.4 C09695;C17744;C18135 Lacinilene C 7-methyl ether;1-(4-Hydroxyphenyl)-1-decene-35-dione;Dihydroshikonofuran M+H;M+H;M+H Multiple InChIKey=VMEKKHYIQYOLHA-UHFFFAOYNA-N;NA;NA 261.1463 51.4 3;3;3 261.1687_86.3 875998.9 0 0 0 573233.6 0 0 0 7214373.5 0 0 0 0 5004226.1 0 0 0 0 0 0 0 455903.1 0 0 0 0 0 374862.1 4472517.5 3735358 0 3103889.1 0 0 553032 0 0 0 0 0 346235.1 0 0 603144.8 711040.3 1016213 1939856.5 716392.8 0 0 0 801283.3 0 0 457623 0 0 444309.9 5017632.5 3858392.7 809697.9 9255046.6 665184 413192.6 574130.5 657553.9 442543.6 4736528.7 611164.3 865072.4 4256259.2 693431.6 694534.6 2476420.7 0 0 3260413.7 0 880670.9 5048170.2 727707.5 1771454.9 1080223.9 0 3250398.2 451108 0 0 516048 0 0 573872.8 3248773.7 0 0 705386.3 0 0 0 537143.1 0 0 0 0 795387.8 0 457025.8 0 940046.3 576706.2 3970309.3 431730.3 718283 1949497.5 0 693436.6 0 0 0 0 2721527.5 0 4010505.5 0 2517044.8 0 0 0 0 0 0 0 0 0 1811243 0 0 0 0 550627.2 2950925.1 203264.3 1412536.8 0 0 0 0 0 8712001.7 2861488.6 0 0 0 0 922435.5 0 1426319.6 4422671.6 3164592.1 2168416.4 0 670835.7 433144.9 0 0 766837.7 4062228.2 566542.6 0 0 0 336917.7 0 0 0 450511.2 0 0 671146.7 0 0 500177.4 0 3127531.9 1175634.9 426820.9 0 0 960442.3 0 507860 0 0 0 6815010.7 0 0 0 0 0 0 0 452224.7 0 0 1305451.6 5237293.8 3029585.5 382186.2 0 297607.4 239211.7 388565.2 651966.1 0 340704.6 1405444.7 490220.5 0 0 0 3287216.8 0 0 2277632.7 428164.3 7521772.2 0 5392527.3 0 370729.5 0 1632256.8 5159026.6 0 208644.5 0 2045038.6 0 173127.4 0 3680638 0 0 0 0 3222450.7 261.1687_86.3 C01056;C03043;C16569;C20361 (S)-6-Hydroxynicotine;(R)-6-Hydroxynicotine;Glycinexylidide;GX;Pseudooxynicotine;4-(Methylamino)-1-(pyridin-3-yl)butan-1-one M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple NA;NA;InChIKey=IXYVBZOSGGJWCW-UHFFFAOYSA-N;NA 261.1687 86.3 4;4;4;4 261.1766_24.1 2413327.9 1376081.2 120543.3 141304.8 802414.1 1585813.1 986983.1 1338882.8 1374373.7 417962 1064245.3 1594854.6 1365976.9 2185886.6 1527012.7 1015439.4 856342.5 1806762.2 1737109.6 1721577.3 2591661.2 1495684.1 1950138.4 1799338.6 913562.9 0 785487.3 1235012.8 963980.4 1512731 435678.2 793365.4 2043036.5 1176610.2 1645816.2 1091328.3 2035379.8 0 2705015.8 1480817.1 1476556 2207517 1269221.9 1168577.4 1918325.7 932145.9 1635553.2 993009.9 918308.2 147763.5 134599.2 824518.1 49909.2 63539.8 1461835.4 1531313.3 2052054.8 1612478.7 633130.7 987297.2 1368261.7 2061816.4 1647437.7 1292767 770888.9 1985190.3 1287383.7 1628139.4 1390552.6 2336905 2309505.1 1637559.7 1910631 1698346.7 741396.8 278936.7 549386.2 1507112.6 1461009.6 2067112.4 1051856.7 2126990.7 1025189.6 1556511 1049796.1 993227.2 854747.7 1556748.3 3116372 1338826.3 508667.2 1297420 1741368.2 1551762.9 853456.1 1414347 1270285.3 38821 87068.5 947771.9 791267.8 25738.7 69208.8 1090683.3 1318981.2 1012831.3 1699292.2 0 1610419.8 2007506.5 1703245.5 1672871.6 1327830.7 1402729.6 2062151.2 2048646.9 1006122.3 1457399.6 0 1094692.4 1608395 813007.5 1623673.8 70495.3 2415272 1118327.7 254476 1275250.2 1118762.1 1727197.9 2801553.8 1937454.1 2088907.5 569881.9 2128064.6 792731.8 1751786.9 1686450.4 1365871.4 1682308.2 1460617 1683195 1224754.9 1317226 1950906.7 1194413.4 77917.2 73673.7 824157.5 294285.3 0 31731.1 946737.8 1148637 1293038.6 0 1925712 1252364.9 2008431.4 2912031.7 2099407.3 1078984.9 1677592.2 2264654.6 660189.2 465479.8 1822731 1248254.8 1343026.8 1195312.4 1244676.6 1652512 1674042.9 607567.7 226058 708567.8 1853134.5 1657786.4 2094611.7 1315420.2 1041680.3 1451274.4 1417352.8 1695016.9 2031645 1820595.2 782936.8 1272842.6 1397236.6 0 950261.2 1428287.2 1503142.2 1892477.7 1364504.9 1636781.8 47667 942539.5 152200.2 1033509.3 32618.3 76551 1748905.7 1379051.1 1738890.7 2019649.7 606209.6 1182198.6 828253.4 0 1546656.5 1617160.4 1580247.6 2157741.2 988905 1781318.8 2417164.6 1663049.9 1467054.8 2165513.5 1628994.3 1722614.8 60842.8 530733.8 1852923.1 1579411.5 617821.1 930715.4 1514104.4 925304.7 2030606.2 1125651.5 1325483.4 1506633 235196.9 1948539.9 2051590.6 1574852.3 0 1925806.6 1166366.5 1264348.5 1428064.5 176206.6 63556.9 628066.2 730295.2 261.1766_24.1 C15760 Pederin M+H+NH4 Unique NA 261.1766 24.1 4 261.1799_76.2 75599313.4 101303051.9 84704561.4 101163775 9725353 16176218.5 13398270.8 65571440.5 15206671 24672431.8 8748450.5 64381744.2 22004046 16607822.6 15675987.6 61364487.1 211466304.7 12447604.9 27695743.6 43998774.2 344244415.1 11299463.6 11673865.5 30563828.3 240890176.3 100547959.8 100756513.1 21751716.3 15113077.2 8500962.5 270242224.5 58178344.1 11755979.1 262920036.3 23317335 10595969 41184630.8 247886204.3 11563911 23620215.3 11240159 61819361 16729548.1 26105696.3 18476064.5 15007957.1 64951112.7 10133807 104425746.8 101652446.2 73179610.2 80400721.9 97172962.6 109297664.5 74275040.1 26782486.4 36785578.7 50537706.3 0 2189311.7 267052868.2 0 19801895.6 50407048.6 218849176.6 0 62189805 0 0 0 0 34115942.7 265786152.6 50624894.2 98089641 81792083.3 18543840.9 242312429.3 90038886.7 58723432.3 33782831.1 40578369.6 135407476.5 9401026.7 21531312.7 70220968.2 28479826.2 79327798.7 5364592.9 0 0 22572974.7 3386178 23289043.1 13908071.4 66017575.7 289428367.8 111155416.6 69959390.8 93955785.5 79670701.4 97549569.8 90630087.8 133297443.7 34056250 20069894 11670538.4 341376027.4 11584711.2 129290380.9 26247194.5 5124015.6 38666742.1 129682250.3 71842346.9 4073552.7 163519975.6 112545725.3 343236023.8 49121010.4 0 176029349.7 43296361.4 65689814.6 0 160943647.3 162573403.8 37617084.1 51601258.5 83276605.5 3550628.9 47971427 8293863.3 11231748.5 3283187.2 31793735 5572344.2 0 41976609 5876912.1 0 8409171.2 0 1070778.1 0 159837448.4 107562013.3 86073738.1 30297948.8 46733884 68526609.8 30689623 106983089.1 45505266.6 18756845.6 290738782 0 11151604.2 15320021.9 3375060.1 81083858.4 14306683.6 47918106.8 28146087.8 73513614.6 6573479.1 20907756.8 42301770.9 30679258.1 0 18733954.3 4826139.4 84481347 94231006.3 17247207.6 0 85307489.8 10712753.7 90765659.4 256652447.2 39359097.5 5509688.1 34583383.8 0 20820369.3 91690552.5 234431296.7 3742164 53838985.4 290469639.7 14406353.6 71787501.8 128841360.8 36472063 282986186.5 186955190.1 67932678.7 38401770.4 78443676 70266885.3 95201042.5 70197235.5 16719097.8 16638360.6 27301676.5 15914518.1 18093614 15387096.4 35656992.5 393153570.7 100721129.7 79740690.7 53497160.8 63100671.2 123664166.4 30994337.8 44024585.9 12486308.7 35066684.3 30877648.7 29436534.6 22422019.9 86120811.9 90449327 21749590.7 12630126.2 178221877.2 88543427.6 12830786.3 74711130.3 12574996.9 100473475.2 34169504.9 12570411.8 0 31635112.6 48117311.7 12046097.2 430097095.3 15074585.4 51462999.6 54260706.3 26609179 82342542.9 77761327.1 82787513.2 82411987.7 261.1799_76.2 C07927 Carisoprodol M+H Unique InChIKey=OFZCIYFFPZCNJE-UHFFFAOYSA-N 261.1799 76.2 3 261.1891_37.4 6547297.7 0 0 6472955.3 5771148.9 10827179.3 5345500.3 8830203.1 7318949.3 14087833.1 6701945.1 15807329.4 5754917.2 9734310.7 4988434.5 5974873.4 13139119.1 5519234.9 13602709.4 7957432.3 8564467 5907696.8 5985476.4 4535060.2 11159300.7 10402465 8082300.6 13582921.4 8850479.6 8062240 8965137.3 5529427.7 6068541.5 6946070.1 5936357.2 22974644.3 7986380.1 12562228.1 6960740.7 9642385.2 16976137.3 8299915.4 9073845.8 9730592.8 7587958.3 10099115 6926201.9 5926499.4 5705886.7 0 0 0 0 0 15561375.2 8729346 10193101 4729761.3 13283907.2 8744609.1 7812325.9 13545408 5576641.9 12178785.9 8387805 12359837.4 0 8942983.4 7925851.2 1812541.3 8739466.4 13574990.7 7165279.6 7761016.2 0 0 11319648.1 6251274.2 4717810.8 7958771.4 10594402.7 9627334.2 11703133.6 9156479.3 10982765 0 13595439.5 12872908.8 8261317.7 6962313.8 6293112.8 8856682.4 3421733.3 7532672.5 4652408.6 8767322.5 11449103.6 490603.3 0 2593751.3 0 0 0 9067501.2 9703624.9 11490478.7 16166735.7 13350912 906846.8 9226308.9 4957432 8559318.5 11873503.5 7847549.7 3236586 10123866.4 14595274.3 11585869.1 11948465.8 7729203.9 3079845.4 7567835.5 8253245 0 8098465.9 8967135.9 8474329.3 8618364.2 4979320.6 9600722.1 5132920.6 15903994.1 9637180 7389708.1 4881538.3 10528003.6 9167855.9 0 10832812 6499571.3 4241278.9 10312153.3 10533233.1 4414702.5 4266915.3 9125488 8724984.6 0 14891970.6 9969733.5 11304867 3852815.7 5764554.3 10817048.1 1928584.3 7763056.8 4252244.6 9563056.4 6697010.7 9020994.6 5782374.1 7786563.2 6817270.5 4325162.5 3885207.7 12961581.3 3495417.2 11634860.2 5665168.6 7614746.6 8074396.7 7418108.5 5722284.6 0 0 7167718 11550912.6 7043197.1 9019273.3 4359702.6 13443242.1 9709294 7950082 3959515.1 12431754.2 10197444.6 14997965.7 17195607 10864664.5 8608004.4 9442615.3 12580530.3 13344839.9 17076046.4 10783568.6 6735289.5 0 0 0 0 0 6098020 14196637.1 5688866.9 11228880.6 20253696.7 6716825.8 7569950.5 12630594.8 3255676.2 9160346.7 8061555.7 4621171.2 9021188.7 9232488.9 6688333.9 5686204.2 8054449 8978337.5 8707302.6 9191138.1 11300919.6 4219358.9 0 11818174.6 7486236 11685330.3 8423618.7 5375420.3 11446039.6 10377412.3 3938293.3 4283575.4 9135276.6 0 4967555.5 10703299.6 8393249.2 15696061.8 6110239.1 7845134.4 3993710 8774644.6 5368779.9 8512599.1 0 7446555.1 261.1891_37.4 - - - - - 261.1891 37.4 4 261.2061_25.9 814604.6 0 0 0 1083170.5 10467496.5 1306021.9 28962 4068654.5 7514688.7 1063740.4 3379822.6 1107841.1 1028479.6 2553350.8 755913.9 0 1131345.6 7598624.1 0 812964.8 3592582.5 1403745 3769155.7 0 0 0 2139995.7 4034017.4 1081808.7 0 626186.7 8611369.3 233978.1 951197.7 1912883.5 100667.9 5353349.2 3801892.1 0 1342438.1 3993735.7 4138434.2 0 3573972.6 8432757.8 0 3268082.7 0 0 0 0 0 0 0 0 0 8647349.4 3401413.9 4502700.6 0 2732987 823761.2 0 0 2492648.6 845540.1 1444320.2 5095707.4 0 1530467.9 3468202.9 7435308.7 7515561.9 0 0 0 1410566.1 4614981.4 747491.3 235001.4 593484.7 0 0 784436.6 1847425.8 0 0 3685749.1 30068.1 356453.3 335464.5 0 0 3429724.3 4801034 5956609.2 0 0 0 0 0 0 2295645.7 3662811.5 1797445.1 1796767.8 0 2610329.3 1954276.2 1278097 2723087.8 1547646.3 0 14018302.7 0 10340585.3 1696519.6 0 3918893.9 2645509.7 1830693 1846281.8 0 2545059.5 0 0 772119.1 0 3241627.2 0 1010737.9 0 2868017.5 1230918.3 0 0 0 2973208.5 2168328.5 1781324.2 1042757.1 2661183.8 0 3069050.7 0 0 0 0 0 0 0 8102237.6 0 0 0 747685.7 3530112.1 2809530.7 1602831.7 3775065.8 0 334777.7 3507220.5 0 1105985.7 0 627647.2 7694895.9 6925.5 2540987.4 820536.8 3326503.3 0 0 0 5145141.4 661658 0 2359135.8 7364337.3 1066432.3 0 1246936.6 3165576.2 0 0 1418107.6 0 0 0 0 8471275.2 0 1708060.1 482426.7 0 0 0 0 0 0 1827578.1 6835014.1 3683734.7 2123721.5 2469613.3 1249187.8 728358.1 1412004.2 1246406.9 2524795.5 4651408.8 1023386.1 1387076.1 1175206 3362640.1 6309218.8 0 4398441.9 2458400.7 1630930.4 0 0 5921445.4 1233014.1 1791694.5 1593340.9 966838.1 4164123.5 15745974.5 4924243.3 642770.3 1022915.1 0 2630502 2521130 944595.5 0 2368714 1032002.8 1867369.5 3810427.7 0 0 0 917322.3 261.2061_25.9 C12290;C12296;C17714 Ethyl isovalerate;Isoamyl acetate;Heptanoic acid 2M+H;2M+H;2M+H Multiple InChIKey=PPXUHEORWJQRHJ-UHFFFAOYSA-N;InChIKey=MLFHJEHSLIIPHL-UHFFFAOYSA-N;InChIKey=MNWFXJYAOYHMED-UHFFFAOYSA-N 261.2061 25.9 4;4;4 261.2215_25.5 0 3250560 0 0 718541.3 2795965.7 2261409.2 2151226.7 2183483.2 2731675.1 2962136.5 1080734.2 0 2983412.3 1365786 2113298.4 0 1906304.8 4322456 914219.6 2060560.3 1776182 1631163.1 1662875.5 93983.8 0 0 2471761.7 1874157.8 2470873.7 723424.2 2577869.3 3499295.8 1159038.7 1129359.5 1981167 2130707 2119045.6 1783004.9 291295.7 1774799.3 4018106.5 3743702.8 144511.1 3027298.5 4234635.5 2630408.7 1938123.4 0 0 3586375.8 1684828.8 0 0 2330744.8 0 0 636283.8 1140544.7 2770102.8 1958744.5 3802924.8 826598.1 834643.9 2099843.8 2970600.7 2628439.4 970253.6 2978011.5 1639337 3906652.4 1087458.3 2305465.9 1181381.1 0 2281053.8 0 2224369.4 2303145.8 2959884.2 1388426.3 1633927.7 2156321.5 835734.1 1599681.2 2434565.7 1573403.7 768542.5 2495534.7 1483961.4 431244.3 2851233.5 1760887.3 0 1338633.8 3150599.9 3363652.7 0 0 6183521.6 4887967.8 0 0 1440630 2784992.3 1089165.4 1778769.5 2705240.8 3088550.8 1661882.6 1141191.7 2317149.5 3033778.3 1510273.8 3995197 962587.8 4278013.6 1515360.8 0 4116450.8 693967.5 1924755 1863635.9 0 1959501.2 1604401 478352.3 1068250.8 1828571 1399843.4 1124440.7 4485342.3 785343 2211961.4 895271.1 2092303.2 1390983.1 413479.1 2803403.6 2393861.5 2407226.2 1923423.2 751185.1 888083.6 2715982.5 3477094.2 0 0 2657692 3632889.6 476878.3 0 1859358.9 1189146.1 1558950.3 1190726 2066819.8 2116169.7 1535080.8 2277136.2 2688228.7 2076958.3 1374053.7 2912478.2 2966056.3 1845046.3 2182912 940723.4 5581202.6 1308259.5 1809464.9 1270358.7 1956558.4 0 0 1495213.3 2175763 1523267.2 1918873 2151954.9 6130446.9 1298344.2 0 1523791.9 2767353.2 1716854.7 848588.8 1598962.2 0 1612065.5 1324253.7 880899.4 3193393.4 2196235 2130478.2 1149496.4 0 476597.1 4151833.3 2695193.8 0 0 2208848 4582550.2 1440871.2 1984181.8 2423434.6 1717274.1 1185203.7 990480.6 1140988.9 2877385.8 3491093.7 1263338 2413412.3 1540973.7 4303246.2 1628786.2 0 2597852.9 1872409.6 2806821.7 0 0 5096553.4 1227378.7 1084463.2 925658.4 1348442.8 857527.3 2877470.6 2726847.5 523582.6 1674889.3 898005.3 2056742.8 1060078.5 2000214 0 2483195.3 915486.5 2609378.6 1086860.4 0 0 4268163.7 1283471.9 261.2215_25.5 - - - - - 261.2215 25.5 4 261.2425_224.6 517928.2 302697.8 0 0 1489038.5 0 627848.6 840018.3 658175.8 0 1024003.4 967128.6 823320.2 1045741.6 1190329.3 1121923.5 1036246.9 1637733.1 766886.3 0 851512.4 628933.5 1132084.9 1010151.6 831767.3 696441.3 0 970555.9 1369805.2 651338.4 638109.6 1079976.9 1023579.4 994937.8 1243241.4 1039159.6 1506303.8 798292.4 1481059.1 1239027.4 872156.4 803666.2 1643979.6 882661.3 509254.5 945456.9 466133.7 1738072 761565.8 654316.3 744199.1 514224.6 0 0 1250481.5 864534.2 787416.7 1086251.7 785457.3 597445.9 952566.6 859514.8 1038890.7 577259.2 1051564.8 1087927.5 1022133.7 551071.2 1028542.3 970048 1425353.4 918778 1394658.9 435609.2 1281754.3 2284203 954040.7 837520.2 1184675.4 1107020.1 1119684.2 702368.6 621142.9 984791.7 968617 631059.9 727362.5 1060413.2 1252906.4 1101179.4 772816.1 674136.4 1118580.9 1139307.6 938968.5 642622.8 1318489.9 1590626 1767832.9 942369.4 781812.7 1862722.8 1896583.2 1533983.5 1816609.5 1082152.4 791402.7 0 1029017.6 915905.9 945183 1006688.7 1013027.5 627082.5 872996.5 991398.9 632297.9 878659.3 0 719747.9 1000103.4 1038968 1218381.8 0 716938.3 873901.5 523241.9 864298.6 1208733.6 639835.7 1176543.2 879898.9 939232.6 419063.4 724005 1416902 452131.8 780720.6 747212 1002655.5 1018841.4 982209.5 776581.1 1234837.6 557170.5 674184.2 1372448.5 0 660258.3 767317.5 973692.2 681981.8 1476689.6 599519.8 819030.5 667376.5 1329585.5 778088.7 995153.9 1354255.6 1348770 678357.8 537419.4 571351 935614.7 376244.8 895832.3 767735.8 709647.4 301527.3 1131840.5 795169.2 876382.6 0 1095520.4 858467.8 516731.4 1081087.8 930984 1513241.4 1126633.9 1229013 1591234.8 1013484 1467904.7 973278.4 828875.4 1384696.7 1724553.6 1152670.1 1148394.3 965410.7 663891.9 740540.2 1016302.7 985025.1 1171443.9 1143026.1 0 1097703 366928.6 898089.9 1278636.2 726820.3 583922.4 869240.1 695500.6 730960.5 872411.4 630951.5 881842.3 576789.6 975913.8 779072.6 993107.3 1105436 941592.4 1123384.1 613043.8 1269478 1579410.8 1770455 1805534.3 650948.3 1244829 1614979.9 648338 1144815.1 1428265.6 1109275.2 1259748.6 738314 1174405.9 1226967.3 848674 1154429.1 662830.2 1448579 754413 1062500.3 960344.8 1178706 681433.2 1289007.9 1402028.1 1613761.3 1305524.3 261.2425_224.6 - - - - - 261.2425 224.6 4 261.4652_294.7 1868728.9 1513899.8 0 0 1814012.4 637576.4 1433743.5 1411838.9 1715743.7 544770.7 1875376.5 1170407.8 1437475.3 1062552.2 1507317.1 504356.9 1106686.9 1467071 1009354.4 1678064.9 940121.6 1730993.9 1238542.8 1033717.5 1029352.4 568987.6 0 1798202.1 917112.8 787450.5 462885.9 1305352.1 1641133.7 1237907.4 0 1351626.1 1463341.5 2015249.4 1145312 1466102.1 1227384.9 1387531.2 1688613.9 835346.5 877965.1 1261902.3 1206489.1 1040455.1 471493.2 1160626.8 1128514.8 0 0 0 0 1360819.1 1419962.7 1530838.4 1069619.9 1162276 1717216.2 1406483.6 1466831.7 1170652.5 882044.7 801858 797746.7 2287380.7 1197577.2 2117344.3 986897.7 769390.9 1617998.1 1925546.4 0 0 1410415.6 1200357.8 1626432.8 1335781.1 1407525.6 1488974.6 360997.5 1231971.6 1028467.7 1416399.7 605694.3 1249117 1177583.5 1496103.3 788577.1 1292891.4 1096733.3 1027311.5 1189845.9 539161.7 1433718.6 700258.5 0 0 0 0 554997.9 1309631.2 1604172.6 2281918.4 1421880.5 1549799 1026387.5 1198176 1420658.9 632488.7 777791.7 1802793.8 1647515.1 1404818 743506 819209.3 1517160.9 1114810.7 962356.9 660453.5 1188507.1 1188238.5 1221118.1 911943.2 1276481.8 742205.5 637043.7 1312381.6 922841.5 1482205.2 850570.4 1352755.8 968240.2 989993.7 1094439.1 2246845.8 1214452.5 1427538.2 1276831.3 999437.5 710167.2 1404802.7 1177527.9 762672.9 0 0 0 0 0 1041895.1 1999952.5 977872.2 795866.5 1221463.6 937123.1 1260400.4 728121.1 1175869 762403.7 665931.3 567714.2 951767.2 1582657.9 579355.7 1098078.7 847898.8 778244.2 1133735.8 901648.4 1155659 1786449.4 0 1286319.4 1339295.2 934314.1 1042267 1530442.6 1022105.7 1195681.8 1645043.1 916614.7 1064926.6 1310144.9 897840.9 1940128.9 1175751.1 1520862.9 999482.4 853941.7 1642536.6 981866.9 1305206.7 1121806.4 2296854.8 0 1823885.4 0 0 1202784.4 0 446529.3 843626.6 1033552.9 903892.9 1143890.2 1493260.1 1565575 1145177.7 1615043.8 595974.5 1275234.2 1123590.8 1269727.3 1830343.2 644287 1703202.9 1774222.2 739940.9 1123168 1309362.7 0 0 1418218.8 0 981216.9 1678392.9 1228341.9 584297.7 1277049.5 1715663 1447480.4 1631254.4 1403458.8 1119533 374365.9 917709.4 1405768.8 1034146 883525.2 1166579.8 1558039.1 0 0 1688188.1 1121017.5 261.4652_294.7 - - - - - 261.4652 294.7 4 261.8894_61.6 0 11947133.7 3652574.8 3456450.5 0 0 0 0 706302.7 1008810 0 0 2714984.2 0 0 0 0 3561592.5 0 1863781.9 0 0 0 0 0 2286929.2 2118598.9 1006782.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1062327.6 0 961432.1 4168634.5 10457320.2 11177137.6 2623580.5 2351224.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1062928.9 2210536.7 2263853.5 0 0 0 0 1423916.3 0 0 0 0 0 0 0 0 0 0 0 1167585.5 0 0 0 1001071.6 2046776.2 1974361.4 10343408.3 9135177 1885473.1 1791936.1 0 0 0 0 490054.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 578327.1 2018843.5 0 0 0 7292600.1 0 0 0 2864607.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2731290.7 2805649.2 11280539.6 11435784.3 1900069.2 892350.7 0 0 0 0 0 0 0 0 0 0 0 0 0 7679660 0 563186.9 0 0 0 0 0 2566442.8 1420526.2 0 0 0 1491907.9 0 0 6891387.8 0 289404 649287.8 1548890.8 265797 1999804 0 0 5034326.5 0 0 871827.8 0 0 5149007.4 5192776.4 10539292.4 11288639 1887292.4 1608265.3 0 0 0 0 0 0 0 0 2785256.7 0 0 0 0 0 0 0 0 0 0 4735145.5 1896671.9 2043991.4 0 2535336 0 0 0 0 0 3110831.9 0 0 0 0 0 0 0 0 0 0 0 479266.6 3021400.7 9332686.1 0 261.8894_61.6 - - - - - 261.8894 61.6 4 261.9217_62.6 0 958118.8 0 0 772499.5 0 0 0 0 0 0 0 0 0 0 0 0 3267378.2 0 2228305.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4859816.9 0 0 1370956.8 0 0 2156481 0 0 0 0 2770747.9 0 0 3404686.2 0 0 1507995.2 0 2583924.2 0 0 2996874.8 0 1175383.3 3853888.8 5539666.2 0 4127082.5 0 37523 0 0 3130678 0 1213170.8 1596665.9 0 2930178.2 3247130.5 2527101.5 0 2558254.2 1923706.1 2124404.1 1343430.1 1352985.6 2355210.5 0 3346443.4 0 0 832663.2 4616774.2 0 0 0 0 0 0 0 6248780.4 2626426.8 1644264.6 4316787.6 0 1767259.1 0 848878 2828291.6 2857758.3 0 1576733.6 0 0 3796327 3541341.8 5741531 0 1071096.6 0 2533703.9 3862452.2 4222033.2 1273247.2 0 3522510.5 0 0 1040563.7 2271787.3 1547424 0 3661069.3 0 1017238.5 0 0 0 1878669.9 0 2147484.7 2992401.1 0 0 0 0 0 0 0 0 0 4674261.9 0 0 0 2086441.6 4043239.2 0 0 0 0 0 0 4626752.9 0 0 0 0 0 0 0 0 0 3640433.9 1079056.5 1611060.8 0 0 2306497.5 0 2989503.4 2057247.6 0 3986178.9 0 1856266.8 2187481.2 0 0 1299848.9 1552676 0 0 0 0 0 0 0 633216.3 0 0 0 0 2691426.8 2201424.8 0 5659116.4 4503291.4 2847086.7 3283422.4 0 558601.5 0 0 2017821.7 0 1202688.9 0 0 0 816633.9 2390341 0 0 0 3808785.1 0 2634182.4 0 0 0 1980524.4 2278052.3 1710506.3 0 927373.7 0 1448858.4 2417179.8 0 0 1059127 0 261.9217_62.6 - - - - - 261.9217 62.6 4 261.9607_67.3 0 5932492 1131727.8 1610399.3 0 5100499 0 0 0 0 0 0 4968096.6 3153877.2 322193.5 0 2401023.1 3912369.5 0 1042657.9 3465844.4 2769819.2 0 3151960.3 3806229.1 2414217.1 0 0 3275494 3327103.2 3153827.4 1115383.7 0 0 3169431.1 0 2590908.6 2117940.6 1563232.6 0 3316548 0 1946370.6 5452540.5 0 0 1107754.8 1085923.3 2626962.3 1260986.8 1167168 1279982 0 0 726072.5 2763908.2 1782049.1 4170458.5 0 3006544.2 2350433.4 8236035 4353066.4 2757268.7 0 2464704.9 3966828.2 0 4895885.2 1287870 402897.2 2116863.4 0 597594.1 0 2388511.5 2134328 2880746.4 2142051.9 1495764.7 5518961.1 3399988.4 2403381.8 1917727.2 0 2686202.4 2635830.9 0 3163057.8 551919.1 2278285.5 4232905.8 0 922434.4 2529340.6 3341166.5 1170426.8 2275514.3 1960160 2362707.4 1721513.5 2898329.9 4842439.3 1242508 847615.3 1548502.4 1733890.1 2534246.1 1094223.7 2927551.7 3199020.6 0 2104133.4 1931652.9 5044806.1 1368231.2 0 0 0 1872495.5 2056370 3013465 5171001.9 2026165.8 1524431.2 2644212 8976867.8 3999188.3 0 1764373.3 1388781.8 0 1827045.7 2035447.3 1743906.6 1975794 1952576.6 955604.9 1522726.1 3464886.2 2857056.7 0 3160778.5 3093901.4 4507150 1789428.9 3914229.7 915616.3 3504607.4 0 1499397.8 738108.4 2827320.7 0 2886916.9 564085.5 0 5762101.8 4943013.5 2325952 1049866.8 2297588.6 1281960.8 3084282.2 3301521.8 414683.4 3232185.9 845111.8 0 2540533.5 0 3258905.3 0 2866124.8 1248751.1 0 0 3420918.5 2014544.2 2924411.8 0 0 0 0 2807569.6 939053.7 0 2211198.3 0 2168339.2 1857401.2 3224397.4 2342280.3 3988190.7 0 811925.1 3628303.4 985626.5 6473200.1 5324529.7 0 0 0 1066807.5 3152043.4 0 6120350.1 2644679.2 0 3823078.4 3099917.9 3067193.6 2127716.3 1559171.7 0 3479225.2 2602075 3158138.3 1167640.5 828570.9 565705.8 4266441.5 4943820.4 0 0 1859118.8 0 2056914.4 1987786.6 2332335 0 1717819.7 2799165.9 0 435406.2 534212.2 0 1836851.4 0 1387577.4 0 2679308.9 2587352 2811194.9 2491751 1606502.8 0 261.9607_67.3 C02535 Dimethyl selenide 2M+ACN+H Unique InChIKey=RVIXKDRPFPUUOO-UHFFFAOYSA-N 261.9607 67.3 4 262.0145_61.1 2480897 0 1596053.3 1549968.1 4273477.3 6086002.1 8702850.1 5109278.3 6605237.3 3973201.9 8071304.1 5672983.2 5010654.2 5347154.1 7248583.8 6167254 5043835.5 4711652.8 4858936.1 5663855.8 3729840.5 6172658.4 8237787 6688634.2 4410926.1 1686494.5 1682716.8 4336379.7 5110446.5 4802999.2 4555585.4 5778582.2 4853543.9 5123011.6 5052347.2 5752505 4378179 4745643.3 6100654.9 3961758.2 3782545.8 5814978.8 4444155.8 3549463.8 3527354 5868262.4 2551730.4 2855223.7 1482827.8 1377791.2 0 0 0 1367111 4210674.9 4364103.1 5238751.9 3997111.9 7720723.1 6439882.6 3857553.5 7173669 5800653.6 6692717.9 7241728.3 5448720.4 4428455 6358417.2 4924080.6 4499896.2 4909368.9 3532593.3 3753596.1 3786625.8 1307273.1 0 5416280.6 5745101.3 4513417.8 4309155.2 4053560.6 7401597.8 3762040 6045242.1 6202732.1 4850292.2 3024957.4 5830769.2 3972539.1 4242354.9 7629857 3950891.3 1949215.7 6313145.3 4138478.5 5460079 2766743.5 550583 1197206.9 0 0 371362.2 0 8636421.2 4184113.6 5429113.8 4702099.6 2111697.9 4354217.8 4762521.3 6911349.8 6464281.6 4647131 4839463.6 4225714.7 4335306.2 4769175.4 6423100.8 5147214.2 3618909.6 6507217.2 5133655.7 3821066.8 0 3891500.6 3435151.1 4370671.7 5334462.8 6908994.1 5625744.1 5896943.1 3466051.2 3392154.7 3701819.2 3254717.5 7021419.1 7142394.3 0 6175193.3 4876660.8 5367184.4 3511181.4 4701968.9 4426762.3 4457695.6 7003357.3 846934.6 857814.3 0 0 2551098.5 0 5512095.1 5656685.3 7006011.3 7032090.3 4476429.3 5477911.8 1940888.7 4238695.3 3658786.9 3536096.1 5463320 3604850.6 4753393.9 4355737.1 3379376.7 2826125 8703608.2 7724386.8 6084689.8 5871599.2 5920236.5 0 0 7589495.5 3319723.9 6029389.1 3687516.1 3941481.5 4868198.7 3586526.3 5485554 4031743.3 4061134 3309694.6 7414428.4 3895639.1 5373436.7 3150956.2 3469035.6 5388326.1 1842126.6 2710206.9 4333946.3 5639447.7 845321.7 0 0 0 0 0 4648504.5 8427291.8 6875424.7 6669569.5 7293876 7250879.4 6070143.4 3249608.4 3817076.3 6154869.1 3299777.3 6053366.8 4373099.9 7189975.2 4521797.9 5293656.4 3124087.8 4452583.5 3441878.9 4582689.7 0 0 4682253.6 4225479 7389377 6498881.9 5882477.9 3413886.2 3634707 0 4452712.7 4293848.8 0 2808786.7 3090312.2 5564311.4 2956935.3 3960268.1 3813775.1 4589912.1 4761891.9 1821062 0 0 3250470.4 262.0145_61.1 C13072 Sodium picosulfate M+ACN+2H Unique NA 262.0145 61.1 4 262.0381_68.3 14155194.6 0 5215512.3 7048633.7 0 3886181.1 11471588.2 13560055.9 22239553.3 5523309.4 1255064.3 9676874.8 1327647.3 174320.6 6667045.8 0 443750.4 0 7697479.2 7738650.2 0 9479786.8 8376628 8439424.7 0 2796482.7 2472905.3 7275997.6 5300638.8 2749298.2 0 0 7214747.5 891948.8 7258370.6 5657383.9 7535381.9 0 6842194.8 14666457.9 1460618.5 1720995.8 7118213.5 2385644.8 11322027.9 4699151.8 3841941.9 3948709.7 5499760.7 0 0 2245208 50720757 52556577.7 2568738.8 2957795.8 3492664.4 3093717.6 3526201.3 2829730.9 2168342.8 3498717.7 2660468.9 3054695 2855204.4 2314185.4 2579742.7 3251149.4 2663459.4 2722487.3 2936151.6 4151352.8 3921957.8 2899584 8428072 18845360.4 3126783.2 2915722.2 4252493.9 3012092.5 2495548.1 3374714.4 2575525.9 2660630.2 3061564.4 2667427.1 2893313.2 3397637.2 2416882.7 3182279.9 2907678.7 3206204.5 3521549.3 1557383.7 3323276.6 2992983.6 4061468.7 2200173.3 2297438.5 0 0 473512.8 2505046.4 1165578.1 8184813 7977269 0 7833581.8 0 5591131.3 2951973.9 9745884.5 4069458.5 7700738.3 7951692.9 6313601.9 6343296.9 2979471.6 10462124.1 4937216 7388877.5 2387430.7 0 0 2331095.8 2388234.2 448793.7 0 5698977.6 7377087.6 2751041.2 9373725.6 3205634.9 4444197.4 3225833.8 5992566.8 3426724.2 0 2417188.1 3397748.4 5699231.4 3698603.3 10703046.6 1256443.7 3240579.1 0 4032581.3 20772857 13423.4 0 8525022.2 1339502.5 3547501 2100892.1 6284334.3 1006501.4 139382.6 3832347.5 4920352 967344.6 7571011.4 2158104 518191 3748940.5 7514120.6 0 3300130.6 3663009.3 5238115.8 4307358.7 6574149.7 4649239.5 7849189.4 1368904.2 1548096.3 0 4084738.2 4936737.3 4442021.9 2075072.3 10710612.7 4691519.5 8990920.1 6726994.3 7625825.6 4599799.3 8068488.3 4377090.4 9481659 3941747.5 5382895.8 4805019.6 11141621.8 3480188.8 9386884.3 2029486.9 407890.2 0 0 0 2775466.8 1979052.8 5072400.6 0 6448413.5 6756702.5 5058888.5 3507477.8 8573398.5 5892692.9 7601465.2 8978574.6 11429303.3 3564768.4 7426137.5 3579447.8 9095729 7168142.8 1196717.3 7197362.5 3308452.5 9037932.3 0 3415312 11451330.8 0 0 3599198.2 4757613.5 6535364.3 6367753.4 3973148.9 3733903 6561991.3 0 3274541.2 6710426.2 4690554 3263699.9 2602493.2 4314604.6 4004871.7 0 0 0 0 9223061.7 262.0381_68.3 C15630 T 0901317;T0901317 M+ACN+2H Unique NA 262.0381 68.3 4 262.0468_69.4 1337601.1 714707.5 0 0 0 459591.2 0 790330.6 1748196.9 2955895 0 717545.5 0 324051.5 0 674649.7 0 1887063.3 0 0 637329.3 0 0 0 0 445458.8 0 891502.9 700600.6 1107423.1 0 0 4279631.2 0 0 0 416681.4 504037.8 2405043.4 0 0 0 0 619220.8 0 0 0 0 0 0 0 2455977.3 0 0 2135889.7 0 860778.3 613092.1 0 0 818912.6 3294687.2 1026666.3 0 0 450927.1 437794.3 0 3283785.2 877161.8 4250673.9 0 0 692434.4 2228105.5 0 1803727.5 623489 509868.9 2250723.3 366661.8 2085303.5 551714.4 317333.8 0 554074.2 0 0 555914.9 271776.2 484075.4 406164 0 474695.3 0 607872 1167982.5 0 0 0 2812732.4 2777112 1806820.6 624027.3 967052.3 620805.8 3063821.3 824750.8 519889.9 794118.2 662632.1 0 879168.9 781561.9 0 2243512.8 0 0 0 668718.4 0 1861630.7 883639.4 3487652.9 666799.6 505008.8 946736.4 667982.9 0 0 480796.5 0 619767.6 1018089 474134 860734.7 499139 0 1004097.7 410673 0 1060829 0 454592.6 392539.1 883244.4 0 0 0 0 0 1249065.2 817527.8 0 0 402097.4 780270.8 491436.3 0 719418.6 530124.4 2707038 0 783604.2 0 525273.8 2739000 555762.3 0 658324.6 4013822.5 0 0 0 0 0 0 739629.6 709107.8 878972 0 0 0 3214379.5 0 0 0 505727.6 0 441376.8 0 0 0 723265.1 0 632030 938216.8 0 0 0 0 0 0 1211096.6 0 0 683043.3 606602.9 2554855.1 2126296.8 576825.4 0 0 598136.9 0 747625.9 0 0 668514.9 650013.1 579007.2 0 4618937.2 0 0 620556.7 0 0 1257333.2 1923845.8 0 0 0 0 0 596332.4 0 0 0 3423208.6 0 607115.1 1857433 2538862.6 0 1771756.6 0 262.0468_69.4 C06501 Phosphotyrosine;Phosphonotyrosine M+H Unique InChIKey=DCWXELXMIBXGTH-QMMMGPOBSA-N 262.0468 69.4 3 262.063_118.7 3263434.3 1955341.5 305877.3 0 4049669.1 3743959.5 1006119 3292000.5 2386775.2 2797394.8 1973830.6 2301396.1 3083300.6 3152810.1 1595598.3 2852372.8 1898777.4 2607143.2 3294233.9 1405418.3 6070489.7 2971073.7 2531955.3 2379059.7 3349006.4 2149966.8 723899.5 2255861.1 1836801.2 2231210.9 1913383.8 3101986.1 689612.4 4526979 2440127.2 1376795.5 2526097.1 2013645.5 1466503.3 5419192.3 1579185.4 1855633.2 2304292.8 6654533.6 1348827.6 1171065.5 4925754.9 1398117.2 3121301.5 909775.8 2495209.2 914223 0 0 2342864.1 1616767.4 1105388.8 2758260.7 1731832.8 2602575 2100358.1 7662006.3 8096108.6 1514947.3 1541176.6 4180273.3 2988859.2 3019027.3 2163277.9 3452800.7 2662839.2 2500250.9 1887797.7 2617169.2 0 0 1566448.8 2511854.7 1285437.1 3549947.8 1788789 5471007.3 7319584.2 2509539.2 2530234.7 2230767.8 1977962.6 1212319.5 988402.3 1922463.3 1652258.6 1359265.1 1713211.7 1842880.6 1701144.3 2290133.2 1166488 1461714.3 1557313.2 788249.2 1963673.3 656267.1 2807004.4 2773631.5 1275650.8 1265048.5 5711065 2420514.7 5628477.3 7903694.4 7228180.4 3041562.6 1597702.4 1714800.2 2706693.9 2931466.6 858640.7 2020691.3 2184962.5 1880175.1 1142381.2 2998393.2 2186968 0 1595432.9 2595353.6 7598095.9 1709238.5 2034907.9 2372356.3 3394123 2063911.6 1512073 1918151.8 2207841.3 2079299.6 1986104.9 0 1492964.2 1995731.6 2494267.1 2404830.1 2484154.2 1753967.1 2360316.2 3173827.1 0 628180.1 0 1831514.7 5214517.6 1042670.8 2189938.6 2236187.3 6250998.7 1591091.3 2877078.9 1813598.8 970953.2 8249720.8 7898397.9 3360667.2 1906633.7 2137770.9 2177963.5 3609051.6 2082983 2356836.9 3904119.2 2636173.9 2277095.9 1673380.1 1523377.6 1842825.5 2278231.9 5785218.5 1620206.5 2560714.7 2373980.3 5182310 859505.2 1800938.4 1587340.7 1822940.4 3451354.1 1834284 1181395.3 515416.2 1502391.4 1565344 2242401.2 1931563.5 1647416.5 3091664 1808103.2 2404319.6 1056053.1 1475166.2 1957427 1574399.1 3063185.6 1294917.2 2169228.8 6655134.8 2754679.3 3726173.1 9487183.1 2964586.9 2788125.3 1205668 1500114.1 2613737.6 5239071.5 2355959.3 2855410.7 4842590.4 1191689.8 2831852.7 2126873.2 2409717 1995746.7 1693938 810774.8 0 3357453.1 1261259.1 7561246.7 2707327.1 1336627.2 2034001.9 2065904.1 2368333.7 2469306.6 2086850.1 0 1311038 1781309.8 1626806.4 1564758.3 2527098 1175310.5 2146356.1 2046437.3 1974115.5 1381863.4 2031886.5 2432038.2 262.063_118.7 C06586;C10951;C11095;C11210;C14191;C16626;C16627;C18909 23-Dihydroxy-4-chlorobiphenyl;N-(4-Chloro-3-methyl-5-isothiazolyl)-N-methyl-2-p-(alphaalphaalpha-trifluoro-p-tolyl)oxyphenylacetamide;ITOPA;Clomazone;FMC57020;Cefoselis;2-Chloro-44-biphenyldiol;2-Chloro-(11-biphenyl)-44-diol;Albendazole sulfone;Albendazole-2-aminosulfone;Cyprofuram M+ACN+H;M+2ACN+2H;M+Na;M+2H;M+ACN+H;M+H-2H2O;M+Na;M+H-H2O Multiple NA;NA;NA;NA;NA;InChIKey=CLSJYOLYMZNKJB-UHFFFAOYSA-N;NA;NA 262.063 118.7 4;4;4;4;4;4;4;4 262.1033_109.1 0 269002.2 0 267023.6 1578457.3 0 0 0 1282374.2 1096502.6 445941.6 0 0 0 209204.8 0 0 343435 444583.4 0 0 244332.5 0 0 209140.2 568853.6 751165.3 3258975.7 425889.5 2287255.3 0 0 626147.5 0 0 266381.2 229835.2 0 0 0 0 0 0 0 0 0 0 0 0 1149759.4 536608.3 918250.3 0 695424.5 320319.3 426358.5 0 308979.9 357240.8 486353.3 626824.3 4643995.7 481965.1 486293.3 626716.6 603929.3 1422380.3 0 721701.6 1081291.8 3789741.8 0 0 603062.5 706364.7 535027.8 501615.6 1166198 534955.4 1283423.9 1319662.4 1757068 1031919.8 286457.6 0 965107.2 0 351140.6 766400.4 228492.4 499683.5 621287.8 297859.4 2305437.3 311326.5 486469.4 303243.1 351432 432435.3 589333.2 629731.4 441260.8 618005.5 773705.6 1175402.9 0 387275.1 467246.4 270916.8 916789.1 913179.7 704789.8 2410093.8 529480.8 3047222.3 0 643695.2 0 39197.3 0 151072.4 1078758.9 0 239927.2 0 0 2406648.8 207397 589331.3 0 102633.7 1423612.5 274959.7 845659.8 174885.1 1520548.4 182060 0 356827.4 130042.8 0 0 0 330862 372459.8 885883.4 1031717.9 669294.4 2865753.6 0 1212869.3 0 832505.5 0 0 0 0 0 0 588890.3 379900.7 492033.7 0 0 0 688994.1 0 416063.4 895384 0 0 238602.2 0 882541 0 0 3527841.1 2749143.9 730346.6 596434.6 0 403171.6 0 0 0 0 0 187140.3 677069.3 0 0 0 445007.9 924794.2 0 0 653981.7 0 569776.1 529489.6 150201.5 0 1576283.2 270495.5 685685.5 433992.8 1465951.2 841430.2 630323.5 2669201.6 891695.1 1004007.2 1071286.5 622294.8 0 0 0 0 111186.2 516392 170880.1 707170.9 496789.5 612926.1 0 3340184.6 2104027.2 550093.9 5252 0 0 0 0 0 0 0 0 1826296.6 1288673.2 0 0 5162.2 0 1691361.2 0 0 0 262.1033_109.1 C00299;C02067;C03975;C16745 Uridine;Pseudouridine;Isoxanthopterin;2-Amino-47-dihydroxypteridine;Spongouridine M+NH4;M+NH4;M+2ACN+H;M+NH4 Multiple InChIKey=DRTQHJPVMGBUCF-XVFCMESISA-N;InChIKey=PTJWIQPHWPFNBW-GBNDHIKLSA-N;InChIKey=GLKCOBIIZKYKFN-UHFFFAOYSA-N;NA 262.1033 109.1 4;4;4;4 262.1286_64.2 0 464454.1 0 0 820228.1 896309.4 490111.8 0 444747.2 282173.3 664029.3 670832.8 0 0 819896.8 873959.8 442541.8 833442.9 1287115.8 996806.4 0 523373.9 2046942.2 464363.5 1491377.9 660809.6 1154196.6 5906495.1 298960.5 2055917.9 0 663519.8 1309905.2 0 0 612006.8 1108961.9 499737.2 288628.9 0 775987.8 1313027.2 586689.5 475022.7 0 465140.2 0 872575 0 1630049.8 0 0 0 0 0 0 9152 0 411195.1 0 37685.8 3741212.2 0 0 375394.9 0 489874.4 0 155105.8 0 1004907.6 967357.1 0 0 0 0 0 0 62738.5 0 1107401.1 579617.4 0 0 770414 480417.9 0 0 466024.1 3269963.7 1618443.3 1560283.7 2924600.4 913851.6 694947.2 505697.6 893272.5 681198.1 596897.1 0 0 0 494072.1 737909.5 433134 400741 0 0 1854103 3653673.4 1902230.5 95775.8 0 224694.2 624218 2526480.5 1163999.3 1315513.8 0 1356037.3 971862.2 761788.1 723858.9 132476.9 0 0 0 477074.7 789373.4 363271.3 2565975.1 1397931.9 0 0 0 1178534.7 0 0 1192281.2 703331.7 1427531.5 494128.4 1396137.9 0 0 0 0 0 0 0 0 1111944 2301625.2 2430189.5 478889.4 0 720565.3 0 1130954.8 866597.6 476358.7 491124.7 641230 457230.6 482881.4 0 390534.5 834516.1 1037210.6 416825.1 0 160662.5 351370 0 4567870.1 920841.6 644432.9 0 783916.1 585637.4 0 0 558573.6 0 701685.8 117812.9 0 128961 0 0 159399.2 0 1013689.8 2390173.9 0 3487629.4 0 0 467813.7 0 0 0 0 733461.2 0 0 1793111.4 0 102428.9 856995.9 109762.9 1346744.5 1423855.6 748167.2 0 0 149058.9 164938.8 1070672.7 1364319.6 0 863703.3 0 0 592862.8 207993.9 2306454.8 634100.5 547173.4 158638.3 229170.4 5206155.1 2093200.3 583182.4 259879.9 610361.9 1091591.6 0 490556.3 485409.1 446922.1 1156000.6 0 384382.3 1296012.7 0 107996.3 262.1286_64.2 C08332;C08334;C10607 Heterodendrin;Lotaustralin;Mycosporine M+H;M+H;M+H Multiple NA;InChIKey=WEWBWVMTOYUPHH-UHFFFAOYNA-N;NA 262.1286 64.2 3;3;3 262.1401_117.7 0 620727.7 0 0 0 665485.7 0 11740.2 0 0 145038.3 0 0 0 0 0 0 0 24332.6 2247789 0 718880 0 1929348.6 0 1482544.2 1788380.1 51142 1908012.8 1148153.1 0 426158.1 497938.4 0 0 0 0 0 0 0 0 0 0 927032.9 2809662.7 2799752.2 0 0 0 0 3492561 1133184.2 439816.3 521220.8 0 542651.1 0 0 891900.3 793844.7 607166.8 5986179.2 594964 1250425.8 1016237.6 401425.1 433407.8 454508.2 1393662.4 521581.6 4129098.1 2688596.2 0 0 454906 489580.8 1568601.2 275896.9 772530.3 1714980 1906766.4 1461115.9 284834.7 0 418972 646987.6 1603803.6 1428767.1 440426.3 1674414.2 1132991.3 569921 738583.6 304872.2 0 2306202.6 0 894308 1254902.9 418762.9 324621.1 0 296652.8 1219266.6 847994.6 0 1165864.3 1495886 543303.6 223175 417870.5 70384.2 0 822298.3 3592728.6 555530.8 84013 21558.4 0 0 763063.3 374880.2 1264977.4 1755068.3 2115666.9 1701554.8 331292.7 0 355351.2 0 709917.3 1337518.4 0 1369481.7 772124.7 1531646.1 1463052 799321.5 3817845.2 2701060.3 2605911.8 70031 503772.4 3885744.3 862578.5 0 873188.7 1753.6 1756573.7 652124.8 0 0 0 0 2936532.5 0 0 0 0 1125932.2 0 25337.8 233041.1 0 499758.5 516434.7 0 1416171.7 1044278.8 1389674.2 274624.3 0 0 334471.9 0 4427015.7 1509337.7 415886.4 586440.4 132768.9 1782165 0 0 1277249.8 1747740.9 0 0 0 473892 0 0 1811888.2 0 0 0 1152952.2 590405.4 0 146727.4 614350.3 495733.9 0 274584.3 794157 736357.4 1909591.5 260891.1 1117340.8 421170.1 2024957.9 331935.6 294728.1 395425.1 236695.3 395276.4 645144.4 1111627.7 237714.6 512276.6 1095901.6 1577487.4 323945.8 666053.9 288936.8 2031370.2 4260034.5 2363222.3 217149.4 0 1109651.9 1984982.2 214625.8 0 0 0 666129.7 1599218.9 4007225.3 793038.3 2077875.5 1257166.4 69553.8 600035.7 0 0 1287388.6 2002204.8 262.1401_117.7 C01239 N-Acetyl-beta-D-glucosaminylamine M+ACN+H Unique InChIKey=MCGXOCXFFNKASF-FMDGEEDCSA-N 262.1401 117.7 4 262.1518_25.6 0 7707071.2 22748492.4 31924446.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18877760.4 24181874.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21425191.1 22955697.5 13770125.5 715928.3 10875033.1 10570979.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14425951.4 16174044.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31043909.3 25177152 21374179.9 17322599.8 24596325.4 22013433.9 2556644.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29946425 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16866924.9 27242116.3 2650647 8351028.5 21637624.2 21290183.5 3603579.9 0 0 0 0 5989580.4 0 0 0 0 3468117.7 0 0 0 0 0 0 0 0 0 0 24233062.9 23119784.4 4270921.3 3479505.8 0 0 0 0 0 0 3502070.4 0 0 0 0 0 0 3467275.7 3487892.3 0 0 0 0 29689089.4 17021527.6 19326859.6 5186131.3 25323144.3 21859484.2 0 0 0 0 0 0 0 0 0 3032916.7 0 0 0 0 0 0 0 0 0 0 28242664.6 32446382.2 2600260.1 0 0 0 2569135.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22082555.3 15671666.3 6269472.3 7629121.9 262.1518_25.6 C01298;C06657;C07965 1D-1-Guanidino-3-amino-13-dideoxy-scyllo-inositol;Amidinostreptamine;Guanidinoproclavaminic acid;Guanidinoproclavaminate;Amidinoproclavaminate;Tirofiban M+ACN+H;M+NH4;M+2ACN+2H Multiple NA;NA;InChIKey=COKMIXFXJJXBQG-NRFANRHFSA-N 262.1518 25.6 4;4;4 262.1651_33.5 4925719.7 4225372.7 4667040.8 3783974.2 9186936.2 5514295.7 4127573.1 6719405.7 6581894.8 4304529.3 3439105.9 3681790.5 9743431.5 8065283.3 5447068.8 8665338.7 3498008.3 6616923.4 4232397.9 5185052.2 3349449.5 3915853.5 5211240.1 3837379.9 3319628.5 2971580.1 2695478.9 7079733 5439783.7 3041112.5 3421334.2 4411086.9 6337102.9 3162723.3 8998235.2 6824480.5 3716554.9 3348494.9 7827566.5 7282078.1 3607047.1 2713570.1 3630987.8 3661607.6 2433801.2 3985591.3 5512328.8 4234750.2 2300466.1 2040861.6 2656050.1 5438407.8 4959576.7 3577793 6093409.5 3932539.7 8419014.3 6853397.4 3816081.6 6660275.3 7396021.5 11331028.9 4285239.5 5440370.6 5699736.9 4964208.4 6831697.3 6658874.1 2594367 2008443.6 7908169.4 3122233.9 6059762.4 2730809.6 2620222.4 3129328.2 2644395.6 4048231.2 2575747.4 4362611 4306174.4 6032864.4 6315054.5 2396655.1 5294880.7 5706632.9 5408733.7 4767183.8 3435048.2 4053378.2 6126088.3 3338463.2 5146700.6 2764932.8 3275280.6 2686302.5 6141708.4 1634290.5 3370039.6 2426967.3 2702556.1 3376019.1 3287090 6639261.9 5664400.6 5270404.5 3823851.5 6867798.7 4492217.7 6454812.9 7039068.7 4239635 8500308 4132680.8 4903263.6 4163317.6 4790524.5 1815564.8 5039057.4 2109428.3 5065101.2 3010244.9 2887349.4 2747007 2466126.3 3721184.4 6264471.6 3755742.1 5435963.8 9632781.8 3341497.2 1692154.2 5230250.8 3022427.3 1474400 4276432.9 5350377.4 5425471.2 2236846.7 5206726.9 6781786.2 4594437.3 9643978.7 5683175 5073160 5800889.4 2559310.6 2328205 4476892.2 3019803.3 3702121.8 2676722 6374159.1 3116659.2 5773166.5 3396889.6 4113009.3 4384451.3 3910443.1 3430160.1 3969869.3 3252997.2 4362329.6 3457008.7 3389507.4 6733421.7 4647942.7 2725387.3 3060882.9 4742599.5 3268475.7 5303938.3 5587619.2 3528735.8 2772791.3 5510935.8 6000469.6 4818800 7686570.3 4043895.1 4895063.8 6285154.8 2860754.2 5466559.3 3785046.7 5601088.8 12303623.6 4783650.7 7073755.7 4854492.7 3729388.1 5446514.5 4476057 3214364.6 12224875.2 3952453.1 3107221.5 2511035.7 3307316.9 3420372.5 2927232.6 2474702.8 5926521.6 2863672.2 6224361.9 6085940.5 7664267.9 3808555.3 8706402.8 4542066.3 2257853.6 2200088.5 4425729.7 9575047.3 5000101.9 3116366.1 7183527.7 8200029.1 2968243.1 5197125.2 4231996.6 6921412.4 4013662.7 2677923.1 4894190.8 5078537.4 3219212.8 3114694.7 3165845.3 3147006.3 7348131.7 4639414.6 2259691 2842562.1 3740892.1 2999649.3 5800714 6081777.3 4705820.4 2921731.7 6567808.2 7912628.6 3718670.9 2557575.1 2508692.8 3198100.3 3262060.1 262.1651_33.5 C11777 Iproniazid M+2ACN+H Unique NA 262.1651 33.5 4 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2797935.7 2742798.1 3822178.6 2759316.4 3510535.2 2839171.5 2513595.7 3550508.4 4037282.2 3424364.4 2539848.9 3265070 3042674.9 4360091 3054520 3065975.5 2875995.2 3466576.6 2501489.3 3092219.6 3451093.3 0 2888974.9 3622714.6 3334925.7 2878103.4 3758362.9 3730425.8 4844398.1 2959930.3 2272622.5 3062146.1 2935452.6 2735882.9 262.9326_100.4 - - - - - 262.9326 100.4 4 263.0026_52.6 3202115.6 16892006.8 6695996.4 7939063.9 2553773.3 1350417.8 1300166.1 2147489.3 1013019 1559712.1 1430166.1 1306831.4 2192385.9 1260419.2 1520774.9 1522550.8 1220657.8 951307.6 1360765.3 2762019.8 1471979.7 1224371.2 1500415.6 1462611 1317479.1 6233603.2 5387993.9 1488649.7 1235499.2 1272544.2 1203398.2 1136444.8 1377943.3 1355932.8 0 1402650.8 1810994.9 1499669 1269026.4 1801371.6 2682698.4 1197622.6 1629731 3136207.9 2507291.3 1965957.3 3134945.7 2980211.5 8150221.4 6712728.7 35411660.1 25696365.7 9366908.2 15927779.7 1269498.7 1096316.7 1519833.4 1349553.6 1451452.4 1473451.4 1140486.3 1344838.2 1253313.1 924444.7 926629.1 1172494.9 1002854.1 1298728 1529574.9 1134921.5 1124215.8 936213.5 1674682.4 1320530.1 8884511.3 7950330.4 1215711.5 1660730.4 1446761.7 1268937.7 1431281 1468221.2 1223607.7 1461965.1 1028692.5 993110.1 1174739 959223.4 964748.7 1098073.2 910400.7 1219330.9 6190671.8 807584.1 1293473.8 1071760.9 1243328.8 8078694.9 7259491.9 24461537.5 26722482 7706991.6 6098667.8 1792806.9 2114553.8 1530776.6 1229647.3 1690749.7 1882055.6 4326006.1 1593232.9 1316152.5 1295058.2 1246937.7 1359035.4 1662738.2 1441267.9 1231670.4 1186360.7 1460129.1 1156908.5 1266615.4 1129814.9 9007688.4 1253995 1084224.8 0 1300742.5 1720667.1 1097724.6 1417083 1097989.4 1515887.5 1654048 1722712 1301139.5 1149048.5 0 1448596.2 2717010.1 1456401.6 986005.9 1437605 1881157.4 2290471.5 1315846 6027853.4 8455529.1 26546903.4 26583116.5 6388193 7392490.3 806765.8 429815.7 0 0 1384867.4 865294.5 5483154.7 1878310.1 878043.3 1019711.2 1532790 1821930.6 605643.8 3604588.4 1582698.6 1589551.6 618361.5 1326055.8 1239021.1 1316063.3 1275198 8153764.5 7570016 1642100.5 2399605.8 1001705 2888467 1257524.7 1755677.9 1235923.9 1311322.1 2060897.9 1423279.7 1152749.8 1644394.3 2232649.6 1300151.9 1276496.4 1626013.4 1136180.5 3342025.1 1647772.2 754388.1 1411407.1 7207822.5 5938154 27273937.9 28769843.2 8261298.1 7936900.9 980932.1 792111.3 1176822.9 1620362.4 1026510.5 1001763.7 1240323.6 1863505.2 1326505.6 1112553.2 2394163.5 1051065.7 1614561.9 1378343 1170253.8 2427814 1783127.3 1409486.3 1056374.7 980770.8 12268583.4 8317197.4 1403153.5 1026197 1423806.9 1099990.4 1605856.2 1150772.3 992781.3 5772378.6 1149447.6 1927604.5 0 1354813.1 1498517.9 532614.1 1415872.7 1131946.8 1148448.7 695829.4 1315682.1 7011887.3 6496960.1 22931139.5 1773536 263.0026_52.6 C02287;C06640;C14238 Hydroxymalonate;Tartronic acid;Hydroxymalonic acid;2-Hydroxymalonate;2-Hydroxymalonic acid;2-Tartronic acid;Bis(4-chlorophenyl)acetate;DDA;11-Dichloro-22-bis(4-hydroxyphenyl)ethylene;Dihydroxymethoxychlor olefin;44-(Dichloroethenylidene)bisphenol 2M+Na;M+H-H2O;M+H-H2O Multiple InChIKey=ROBFUDYVXSDBQM-UHFFFAOYSA-N;NA;NA 263.0026 52.6 4;4;4 263.0106_61 13476942.3 0 8831389.9 9686518.6 21055596.6 25393759.5 35417791.2 32076898.4 26253395.9 20795752.6 40300762.7 32185753.1 24886964.4 29219772.9 36778940 32093025 28932315.9 22554179.7 25598499.1 23769323.2 21817084 31070718.3 35678050.2 36575889.7 24682582.4 7899885.1 7589390.2 23622493 25727622.8 25360341 25995519.9 27000390.2 0 30454776.8 27994698.2 31548100.2 23800577.3 26917234.1 35780217 20356642.4 19717481.3 24300263.5 23065975.3 21621019.5 21208138.7 31162249.1 14800432 14839640.7 6909093.7 7880708.4 0 0 0 14140717.6 24245100.6 23304803.2 27531485.6 21223836.7 38700138.5 31723815.7 23753628.1 36979540.9 29586126.3 34909333.4 35566181.3 28186653.8 23427850.1 34950246.1 23847431.8 24130395.7 25437150.4 20153241.7 19701918.4 20856145.7 5957272.3 6001900.1 27306543.2 30609432.6 21974628.2 23610933.7 22275850.7 36582857.6 23024177.6 28885812.3 34358082.2 26725790.9 18560031 29073820.6 19509590.4 22784144 37113626.8 21303239.3 12343113.2 30991297.6 21094679.8 28616811.7 16281278.4 6829477.6 5021131.5 0 0 5143420.6 5127433.1 40498526.7 20592928.1 29517840.7 23659111.1 16201451.8 26105473.8 25902927.4 33566331.1 32770598.7 24589758.6 26659008.6 25048162.9 22615955.1 25381291.3 32869132.8 28054205.8 21621792.1 32454356.7 26230834.7 22315056.4 8829975.6 23005213.1 18317943.6 28164916.8 28496238.2 32943073.7 29558830.9 30345283.9 18123932.1 21569345.5 22243780.4 19718054.9 36405144.4 35027647.1 9585295 29589105.9 25309902.5 28155294.6 19404906.9 27356796.5 24546475.6 22868580 38817523.9 8083894.7 7917302 0 0 10784687.7 2266165.9 30395130.8 29983440.7 24722616.2 37432256.8 23279710.6 31316569.2 14163560.7 24012183.4 21685562.7 20766251.5 29088077.6 22160672.3 28733859.7 25695664.1 19167272.9 19416867.5 37203287.6 40005491.7 29951204.5 29666583.7 32784153.7 7294878.1 3187207.9 30191792.5 20721678.5 32983548.5 22046505 24086708.3 25020763.5 20723690.8 27761242.3 21270543.3 23826664.1 21183673.7 35423680.7 20614901.4 31443038.4 18815733.8 19159190.1 27725617 14888812.2 18156140.8 24606178.9 32935499.8 12231228.3 0 0 0 7318322.8 9212765.1 24094029.1 42428926.4 34150782.9 31609664.7 36125417.4 36080067.1 32959997.2 23144133.5 23066080.4 32604335 19950921.8 29709819.8 24404534.7 35514937 24853965.6 29747480.7 19790392.1 25828414.8 21224921.4 26132192 7733930.9 7086851 24812351.6 23333469.6 34431495.9 33178656.7 30198046.1 22382363.9 21821726.8 10715764 22591141.1 24049154.3 0 18667388 21190394.1 30374566.5 23711652.9 22471160.7 28250914.4 25525160.6 24368210.7 8370428.9 9277315 0 19852516 263.0106_61 C11811 1-Hydroxy-2-methyl-2-butenyl 4-diphosphate;(E)-4-Hydroxy-3-methyl-but-2-enyl diphosphate;(E)-4-Hydroxy-3-methylbut-2-en-1-yl diphosphate M+H Unique NA 263.0106 61 2 263.0131_202.1 34384.5 0 0 0 7788148.5 4296927.5 8630740.3 3338925.2 6574773.2 5650429.4 0 8099945.1 5304913.4 6848894.7 6310926.5 5062047.4 9812839.6 6015002.2 0 8486601.9 5779644.4 8834068 7542568.8 0 9448814.1 0 0 1577577.6 13693511.4 0 10191094.4 6988160.7 0 4526063.9 5480231.1 0 0 7888916.5 4784904.3 4784370.2 4961704.6 8284711.9 5442942.8 7448607.1 7130324.7 8847409.7 8206751.3 5282236.7 0 0 0 0 0 0 6019001.6 9576537.1 6734942.2 6431051.5 9294841.8 7886364.1 8663169.8 0 13556888.2 5306647.7 8557790.6 6948905.5 9080081.9 5542418.5 9776986.8 11207892.1 0 5897430.9 7260729.4 6860425.7 0 0 6114760.8 10130416.5 7088364.4 10035187.6 627915 11666682.6 10309445.9 3260143.9 5867680.5 6603274 6252055.9 6463732.5 7100749.1 5168356.7 5765372.5 0 4803143.1 6055710.5 2983983.9 5836100.1 3917198.6 0 0 0 0 0 0 11158467.1 11008796.6 9250976.4 7608813.2 9987142.9 4857198.4 11008906.4 6284208.1 4512736.7 5347215 5512699.5 0 6880330.2 0 0 6712550.9 5286507.3 3576470.1 0 5678567.2 0 7080550.8 3668561.4 9116206.6 7704768.6 0 7582716.8 5373519.2 0 7924567.3 3174176.6 4594199.4 0 5956857.6 0 8120762.9 6216454.5 6561945.4 8023510.8 6883531.5 7673842.4 6670870 4119747.4 1381115.2 1506666.4 1373254.4 0 0 0 5028332.2 0 4570640.6 5560785.1 1563366.1 3784638.8 1472888.8 8338641.4 7335468.1 3904615.3 0 2338828 0 8198921.3 3909692.2 5426064.6 0 4883866.8 5743835.4 6123946.7 5769906.9 0 0 0 0 12363038.8 7068383 9881304.4 0 6198137.8 4766399.5 7398913.9 8000117.7 6792945.8 7058483.7 5007787 10797754.5 6908247 4957545.3 9327141.4 5830140.7 8182541.1 8785456.2 8514658.1 0 0 0 0 0 0 8580538.7 6406904.5 9405768.9 8066288.5 10267371.2 5484991.4 9737215.3 0 7161279.9 7062095.5 6830889.8 11039256.7 9167454 12534140.3 6300675.8 7000624.6 4328386.1 6597973.9 9392877 9033566.7 0 0 7585236.3 5875801 0 6501950.8 4606311.9 5024667.7 6150891.1 5777967.8 3505259.4 3249725.7 0 6757908.2 3872622.4 7204586.3 0 2901180 6535111.9 5310161 5501840.4 0 0 0 0 263.0131_202.1 C00053;C00063;C03568;C06721;C17127;C18982 3-Phosphoadenylyl sulfate;3-Phosphoadenosine 5-phosphosulfate;3-Phospho-5-adenylyl sulfate;PAPS;CTP;Cytidine 5-triphosphate;Cytidine triphosphate;2-Phosphoadenylylsulfate;cis-12-Dihydroxy-12-dihydrodibenzothiophene;Prepacifenol epoxide;Endothion M+H+NH4;M+ACN+2H;M+H+NH4;M+2Na-H;M+2ACN+2H;M+H-H2O Multiple InChIKey=GACDQMDRPRGCTN-KQYNXXCUSA-N;InChIKey=PCDQPRRSZKQHHS-XVFCMESISA-N;NA;NA;NA;NA 263.0131 202.1 4;4;4;4;4;4 263.0601_115.2 3699208.3 889912.3 0 0 2236374.9 2077825.9 2246686.7 1164144.3 1220803.5 2210072.2 10212973 1864522.9 2063552.2 2140298.2 2088835.1 1548737.4 2249363.3 1627199.1 7238396.3 2100459.6 1672159.2 1987242.1 2417576.4 2325034.2 2427499 1666583.1 0 2219917.4 1819593 2353529.6 1422083.7 2246922.9 12679972.7 2325298.3 1399006.7 1501370.7 2374587.9 1445197.8 1227649.6 1539512.4 3001254.6 1658243.3 2971049.7 2018638.8 2479540.5 2635909.3 4265016.1 4392351.8 1307041.4 1007323.1 11644694.9 620664.9 383624.5 653298.3 2481707.7 2300009.8 921954.5 2508592.6 4159054.5 1927349.8 3751023.4 2350434.7 4160447.9 2552769 1456370.4 3908197.8 2352242.5 7686317.9 6036659.2 1297717.4 1369753.7 3207223 2276024 3977204.3 0 0 2625714.7 1055254.7 1355094.8 2914754.3 1279252 12523725.4 5380361.8 4081175 4437604.3 827260.6 2213920.3 4925379.1 1460767.5 2404004.1 3003265.4 387634.8 2442267.2 4700181.3 2658819 1825986.5 2110283.3 0 489100.3 195518.3 430140.9 0 66287.6 2427287.4 2681415.1 2141777.2 4440442.9 1216415.1 3798427.8 2967195.1 2766242 3017022.7 2212059.4 4270654 3020270.1 2768103.6 1926302.2 492923.8 1932505.7 2748626.9 2295638.1 14514682.5 2461975 0 3189538 4020021.7 2949648.6 1982348.1 1327944.4 1651723.3 2296394.7 1951389.9 5091752.9 2157667.7 2556801.1 1888213.9 2056811.3 0 7067373.6 2931812.8 3143630.2 1715418.9 2764255.2 2180383.1 1363908.3 452087.9 1570746.7 85777.6 0 3443646 4111890.4 1205121.2 2083920.9 12739506.2 2607641.2 978645.2 2102154.2 1944244.9 2450898.9 2257025.9 2483246.7 2431007.2 1804907.2 2655557.9 1694666.3 1232262 1589454 2773302.6 11835219.8 2552385.3 1958156.5 2480858.3 2361433.2 1172927.9 410128.1 2093155 731853.8 1621002.3 1064091 4854932.3 4850174.3 2229346.2 1903533.2 4049203.6 1527017.8 1781052.3 1777084.2 2138816.4 5713770.8 1805560.4 2197489.8 2129969.6 2353760.1 1567330 2109488.3 2881710.7 0 10171623.2 1345221.7 1478566.4 4190095.1 1434358.7 1862043.2 2993980.9 2665907.8 1860685.7 2813068.8 2087340.1 3355007.4 12390737.3 1056000 4251775.1 4399686.2 1656314.3 1303670.4 3981026.7 3166942.6 992474.5 1070601.6 1598693.2 4981780.3 1384804.6 7330367.4 1157100 3537784 1002939.7 2099571.6 2330598.7 1093492.9 2108069.4 2169123.3 1070331.4 2085682.1 2493433.3 0 2079380.4 764008.6 2945712.2 11370565.9 3147242.1 2549259.5 3032353.9 1506843.4 0 0 325560.2 2028464.4 263.0601_115.2 C04030;C04078;C12540;C12616;C18891;C19787 (23-Dihydroxybenzoyl)adenylate;Methylmethionine sulfonium salt;Methylmethionine sulfonium chloride;Vitamin U;Sulfamonomethoxine;Sulfamethopyrazine;Sulfalene;Quinmerac;5-S-Methyl-5-thioinosine;5-Deoxy-5-methylthioinosine;S-Methyl-5-thioinosine M+ACN+2H;M+ACN+Na;M+H-H2O;M+H-H2O;M+ACN+H;M+H-2H2O Multiple NA;NA;NA;InChIKey=KXRZBTAEDBELFD-UHFFFAOYSA-N;NA;NA 263.0601 115.2 4;4;4;4;4;4 263.0601_225.4 1031642 0 0 0 2683745.8 21869.9 524796.1 97508.9 173309.8 352912.8 434799.3 307308.5 0 1086925.4 397232 0 403769.6 0 0 352348.4 0 644182.3 1976556.6 1066346.9 1097623.3 0 0 353801.8 479841.8 1210330.1 806184.7 1750448.8 245017.2 746319.3 0 753699.5 141162.8 1095688.6 41024.3 982258.6 1178041.6 643784 233345.6 1404629.9 1983722 990155 0 3934944.4 324822.1 729414.1 0 384988.6 375570.2 367413.9 559577.9 0 0 0 4136634.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299557.2 0 0 446383.5 0 0 0 0 0 0 0 0 465158.2 331561.4 342648.6 0 0 0 0 0 0 443820.6 0 393534.6 0 0 0 349670.2 497315.3 347449 149592.6 346275.1 147439.9 562107.3 341470.1 0 0 340360.9 0 0 253176.6 147865.8 0 268749 314573.9 0 580853.1 447613.1 0 178396.2 237265.3 0 360959.7 395784.3 333659.8 329549.3 146905 366667.1 629806.5 0 168063 0 0 0 0 0 0 0 4535930.8 547784.1 284119.7 241302.3 144708.9 0 257340.5 0 1664011.6 25805.6 169915.8 0 0 2678894 0 71700.1 0 307196.5 0 0 248668.2 1106613.5 0 0 0 226319.4 0 1002573.4 334229.7 294358.4 0 620492.7 25261.5 384052.9 387888.4 389972.1 1127528.3 578358.3 342366.2 0 628588.8 125041 0 0 856407.2 463093.9 91442.4 0 0 0 54961.9 134910.6 192809.6 0 0 511013.8 131723.3 129092 0 648303.4 328434.4 301077.7 820834.5 759033.7 129862.2 664303.3 540966.1 754554.2 416470.9 521301.8 0 374153.4 503594.6 358534.4 472560.2 909641.4 1350464.4 890469.9 341054.6 0 131239.1 208769.7 925752.4 845582.2 655146.7 460553 724108.7 274928.1 283536.4 1052315.4 718834.8 0 139645.7 576925 318806 0 454417.5 252928.5 0 881223.2 122260.3 0 812870.7 0 263.0601_225.4 C04030;C04078;C12540;C12616;C18891;C19787 (23-Dihydroxybenzoyl)adenylate;Methylmethionine sulfonium salt;Methylmethionine sulfonium chloride;Vitamin U;Sulfamonomethoxine;Sulfamethopyrazine;Sulfalene;Quinmerac;5-S-Methyl-5-thioinosine;5-Deoxy-5-methylthioinosine;S-Methyl-5-thioinosine M+ACN+2H;M+ACN+Na;M+H-H2O;M+H-H2O;M+ACN+H;M+H-2H2O Multiple NA;NA;NA;InChIKey=KXRZBTAEDBELFD-UHFFFAOYSA-N;NA;NA 263.0601 225.4 4;4;4;4;4;4 263.1391_44.8 2726833.5 5134198.1 3906283.9 3241248 4759245.1 5555722.6 4767833.9 5073063.2 4979727.7 4531903 2132003.7 2147990.3 4421472.5 7760271.7 1524406.8 2296336.3 4973863.4 2324266.6 17952855.6 4049992.7 3659144.4 5029965.3 1600074.7 4489806.8 5344520.2 3147967.1 2464909 19304879.7 2906583.5 2884644 3963739 6105092.2 1780491.3 2396487.2 8689436.7 1910343.3 6468837.4 5681163.6 3833337 4507281.5 1967583.5 5574102.8 7573391.9 2821022.4 3634226.9 3263349.8 3941659.4 5511169.6 2851243 1972766.2 4268499.4 5107619.7 6668091.7 13911145.7 8627182.2 2550465.3 8110295.6 6034567.5 1442353.8 3580636.1 7035375.9 11111521.5 2229396.1 2602191.4 7487007.7 4438503.9 2629139.9 1670390.9 1505315.4 2643083.7 6287081.7 4212335.7 2197313.3 1440146.4 4333855.1 2364612.5 3255583.4 2526621.7 2381456.9 3568119.8 4378398.8 2975224.9 13467981 1905688.5 3753894.1 2668692.2 4988880.3 1995487.4 3856564.6 1945613.8 2566120.4 6612344.3 9374033.8 2184814.6 2797638.8 2472664.1 1648668.9 3235245.6 1779035.2 10673861.1 3646971.4 9584418.2 5656114.6 8278879.9 1915792.8 4402399.2 8359447 8549572.1 4502272 4638877.2 2108341.6 2998666.5 4788430.7 5468848.1 2837588.1 5712953 4493334.8 6528157.6 9055475.6 2385423.5 952901 0 2927164.1 1616384.1 8353637.9 1474391 18055880.2 2109618.9 1167682.9 1788791.1 1537841.9 2210645.8 2245813.1 5051161 5314806.5 4150670.1 2247394.8 0 1680299.5 1129542.3 3889128.4 7824892.6 6014395.4 4109524 1650985.2 4718863.3 6306275.9 1397785.7 9101925.3 3665245.9 7114808.5 1143696.9 8208213.7 2661826.2 3942291.9 3098134.3 1965961 3574450.6 2063926.4 3482394.8 6175777.4 6889033.3 7714995.7 2207642.5 6021989.6 5554380.4 2308957.9 1910825.5 3366574.8 1012740.3 1109437.7 3351513.2 12320902.4 4614596.2 747458.4 6891476 18660113.5 3540199.7 13323415 3919616.9 4947941.4 5600169.7 2685772.9 6251054.6 6823468.8 5672589.2 3476476.7 5391849.3 9462395.7 1090552.2 7897800.4 9294466.8 3038093.9 6381942.1 4518760.8 3208629 4693046.5 4091309.4 5103259.6 8182056.1 3782776.2 1858922.8 3480972 1798826.1 6349902 1425062.7 2035168.2 2372109.1 10705906.5 2755422.4 1887849.2 7512756.3 6699148.6 3721180.2 1991886.2 2907627.4 6283586.4 12024755.3 4530442.6 7884752.6 2087572.9 6544634.6 2842103.2 6420640.5 1467425.5 14292081.7 1520730.9 5097622.2 2239676.4 9733554.9 9334166.7 5558165 1813878.2 1708320.5 0 1288068.3 3770112.9 13616716.3 2579463.9 3966959.9 2851586.9 4271497.5 2533021.4 2406764.2 3229644.9 3274819.7 4020920.1 263.1391_44.8 C07844;C09232 Methohexital;Physovenine M+H;M+H Multiple InChIKey=NZXKDOXHBHYTKP-UHFFFAOYSA-N;NA 263.1391 44.8 3;3 263.1966_28.4 0 915022.1 0 0 14236191.7 0 0 3386804.9 4204710.4 2140946.8 0 0 3567281 3526970.2 0 3674911.3 4558069.4 22488516.2 22815013.6 6147177.2 6511749.3 0 0 0 8832239.9 0 2575936.2 1697349.6 1908577.8 3446325.4 5193708.6 6437760.1 8305537.2 0 3218084.5 0 3530402.9 0 0 3351633.7 2475792.2 5496145.1 3435622.4 4795235.2 0 0 9176439.5 0 0 0 0 0 0 0 12085751.2 5929950.9 0 0 0 0 10051389.7 0 0 0 0 12791943.9 2126716.6 0 3430878.6 0 2275064.3 0 3496404.1 9015015.9 0 0 0 2090364 387776.1 2874346.9 0 4493978.5 3735357.3 0 10871345.7 1344393 10202683.5 0 0 15359189.6 0 3792597.9 0 0 2586369.3 2410440.8 539865.1 0 0 0 0 0 0 3280685.4 12094895.5 7210884.3 0 1163526.2 5587056.1 0 0 6786148.9 15138717.4 5305881.6 0 0 12153545.5 0 1211917.1 3628172.8 3937726.2 2253646 0 0 8637387.3 13265523.4 7952022.4 0 0 0 0 0 7755008.6 17021380.6 801114.3 0 0 0 7876602.5 4691908.3 0 667294.4 4202591.9 0 0 3358309.7 0 0 0 0 0 0 6640790.6 0 0 2567868.1 8162278.5 12191807.9 0 0 2466896.3 4017924.7 0 12277851.2 0 0 2791304.6 0 0 8783823.8 0 0 0 0 0 5351553.3 4099776.5 0 3795970.9 0 11211605.3 0 0 0 0 8917924.4 0 3404471.3 0 5022244.6 9805991.6 5144335.7 4960547.5 0 3526252.5 0 0 0 0 0 0 0 2148851.1 0 0 0 11304401.6 0 4250978.1 0 4391739.5 3633386.9 5381538.5 3292345.6 18130296 0 2585842.9 0 3902258.8 0 4493585.9 4470416 0 0 10798198 0 0 2947592 0 4945697.9 3465958.5 26494529.1 0 2438946.8 0 3171638.2 0 0 5407540.7 3810800.9 3005284.9 4090452.4 0 0 0 0 0 263.1966_28.4 C07345;C10575 Betaine aldehyde hydrate;Candicine;Ammonium (p-hydroxyphenethyl)trimethyl- 2M+Na;M+2ACN+H Multiple NA;NA 263.1966 28.4 4;4 263.237_25.8 7664907.4 17118135.5 2156559 2388222.3 14755542.5 43119858.3 15213013.8 13343572.6 24453258.5 46336013.2 18545818.7 19416101.6 6269122.7 6939153.2 17077017 11329289.9 7470865.6 22504518.3 21065096.7 21226369.9 31704675.4 19266398.2 11798051.5 8781979.5 15176245.8 7769984.3 3414345.4 17392659.5 18656236 17031557.1 9264936.9 14024434.5 20941718.4 20494861.2 9359830.9 13430743.1 13955177.7 15191335.4 21716822.1 10579307.5 10684402.6 23979144.1 33482350.5 13287192.8 31687291.3 44182225.4 17085431.4 22417869.1 1997983.7 4248426.2 25805628.5 26553035.2 4821617.1 8843581.2 13609073.1 11625429.3 12837192.7 12402905.3 17640541.5 35079476.5 8098347.8 25101354.9 10010613.6 11446449.5 7958229.3 23886046.9 12328106.9 14276739.9 32569481.7 18845176.2 20626993.6 21014047.5 13806555.5 10917578.5 8199974.4 6122807.7 7474437.1 17105337.8 35244648.5 20840276.7 14337581.7 15255382.7 12782056.8 11226780.4 10609640 10249824 12063683.4 9398941.1 31863356.3 13367453.1 9869952.6 14613855.2 10616510.8 7329364 15618272.5 33584804.8 54771345.9 4579525.8 8055440.6 30874036.2 45740016.9 2828443.6 5625472.6 9218396 42186769.5 23893987.1 12698861.4 10615547.2 26325013.7 27907546 13692367.1 18655917.2 21645055.9 12409169.4 22022809.7 6233093.1 18540877.8 14483719.8 15849494.2 24057713.4 7115105.4 23120378.9 19926604.2 4513140.8 25960514.4 42454417 9853675.5 13408469.4 11192082.4 15361627 10130223.5 27409142.9 11320757 24125296 14858495 8979293 9817891.3 2945801.8 21176548.2 21337983.6 17039383.4 12735012.5 7470794.4 2938056.1 22342042.9 31140056.2 7008610.9 7243323.6 27253853.3 25560978.5 8498973.7 7433482.7 19476661.1 5540003.3 8841233.9 7981826.4 14664196.3 17048081.9 14777072.8 18984317.2 19638118.8 13875149 13457749.5 27178588.6 9577068.8 21334673.9 13632711 18642813.1 51861556.8 11747581.5 19852474.1 13439212 16441113.7 9401378.9 4561683.7 8187492.7 24879991.1 12209680.5 21088448.2 17814787.7 58902635.6 11648003 13527219.9 13392705.2 17685686.1 13012158.2 11784832.1 12942983.1 8145602.9 15340625.7 9312467.8 10083162 32257471.1 18512771 18908162.1 14042187.2 5514464.6 7545060.5 32784336.3 25000819.5 3018238.6 3901308.8 14537291.9 48773150 20701881.7 13532830.3 21935532.4 13188272.3 9688038.1 15574050.2 16601763.6 24184853.2 32745242.6 8912945.3 19012625.5 12123806.6 24905309.7 12873196.9 13094442 27584451.8 20258741.8 21076681.3 2140054.7 4572080.9 46795621.1 19205027.7 11644735.1 13519444 15318726.2 33439250.8 17170593.9 34379487.6 9688506 12297534 4317777.3 13858680.4 14648874.9 19035791.9 14409422.9 20268534.1 7513027.5 16755636.1 9284181.2 3407232.9 3919749.7 26252450.2 14312152.5 263.237_25.8 C01595 Linoleate;Linoleic acid;(9Z12Z)-Octadecadienoic acid;9-cis12-cis-Octadecadienoate;9-cis12-cis-Octadecadienoic acid M+H-H2O Unique InChIKey=OYHQOLUKZRVURQ-HZJYTTRNSA-N 263.237 25.8 1 263.9257_118.2 2887955.5 7914709.2 6611030.4 6788555.7 5644214.5 5969373.8 5899326.9 5640077.4 5238009.7 5153376.2 5210384.9 4969507.8 5206433.1 5260121.4 4906712.1 5113016.7 5080820.4 5201824.1 5115341.9 4815231.9 5020001.1 5065658 4752640.7 4836319.2 4966436.7 7121273 6799288.2 4831568.8 4845602.5 4895805 5366174.9 5254427 5237155.2 4844547.9 5625541.6 5315428.1 5367147.8 5614642.5 5161376.4 4361529.2 4459497.1 4856065.8 5449662 4451403.8 4286663.6 4817631.7 4904694 5039940.7 6292337.4 6016695.4 7638139.4 7435201.4 6306914.3 4715266.3 4476405 5535136.3 5348625.1 4884441.5 5430269 4776873.9 5070080.3 5690634.7 5224828.5 4800459.5 4582088.9 5346691.4 5058733.4 5144258 5107618.2 4728904.4 5894473.4 5248751.7 4517009 4703230.9 7797722 4622712.7 4281216.4 4437598.5 4079181.5 4940815.5 5393274.4 4648990.4 5209580.3 5147497.7 4920815 5566880.6 6152744.6 5372818.1 5263436.7 5534165.6 5236796.7 5314130.6 5289039.9 5376580.5 6002836.5 4770499 5007747.5 8366435 5545765 6278650.6 7206288.3 6224964.3 5921147.2 4702822.3 5090589.7 5091016.8 5163547.3 5006764.5 5655763.7 5984861.9 5014838 5353293.1 5212112.5 5190073.6 3806743.4 4801283.1 6214614.3 6082316.4 5804726.8 5733825.2 6018271.5 5848199.1 6026443.8 7732630.8 6033260.7 5462393.1 4018696.7 4884702.1 5940544 5503214.4 4165197.7 5726839.5 5685631.8 5214915 5918730.2 3682495.1 5335929.8 2772624 5489148.4 5836482.4 5128048.5 4611646.2 5395204.5 5742855.6 4498991.6 5553795.8 3985950 5210024.5 0 3199758.4 7453411.3 6084994 5554817.5 5833235 5640665.9 4526332.7 5412394.1 5359608.7 5699907.6 5229082.6 5518441.3 5801294 4896044.2 5310468.4 6212830.5 5346857.1 5939670.4 4973916.1 5289292.7 4527592.2 5936220.8 5428540.7 5342718.4 7564927.2 6146954.5 5057445.5 5660932.1 4947781.8 5065573 5216079.5 5206439.5 5038044.4 5179688.5 4904358.9 5109004.8 5166733.6 4939783.6 4743663.7 4455221.2 3433903.3 5055651.5 5029441.2 3914623.3 4807418.3 4662096.6 5218088.5 5953485.6 3286298.5 6629263.4 6516084.7 5893627.9 5118936.4 4948792.3 6833503.8 4685883.5 4888227.5 5721611.5 3961420.1 4042515.9 3367265 4104040 4892140.2 4700179 4783230.6 4896648.6 5671317.7 5254854.1 5079718.8 5396344 5017727.7 3789781.4 5799176.5 6662668.1 3515288.9 5056911.7 5187969.7 5424108.8 5234327.8 5549358.4 5391031.8 5850647.8 5228633.3 5116933.1 5285311.6 2689470.6 5796073.8 5906511.9 4547088.8 5666437.4 5418180.5 5712222.4 5918958.7 5388980.8 6477929.7 6103233.2 6255233.2 5778474.6 263.9257_118.2 C18505 Thifluzamide M+2H Unique NA 263.9257 118.2 4 263.926_280.4 994741.9 1088436.9 866087 1034541.9 1296106.8 1261450.2 1529137.1 1667690.5 1011020.8 1150463 736982.5 1319434.9 1224488.4 1354246.7 1525236 940428.8 1885924.1 590725.3 1021893.3 676645.5 1338170.4 709183.8 1422580.7 1709573.1 1208820.3 732802.1 988985.3 1118675.4 988030.1 487204.7 1219502.3 917638 1239882 788996.1 991422.5 1862898.5 1061431.2 1747982.7 1835149.1 1666870.9 1323585.2 1636719.5 975967.7 1543560.5 1436776.7 1665857.3 1716171.5 1830681.7 2071699.6 705007.3 1113510.3 289239.3 522416.1 718606.5 1571220.2 1775516.3 1464848.8 1254893.1 1346848.6 1375317.3 1098998.9 1627084.9 1533508.1 1942401.3 1107302.7 1181597.4 1883147 1456501.1 1411127.5 1580038.1 1154500.6 1374504.6 1481624.8 1311632.2 582347.3 406341.5 1113429 1314215.7 1411814.2 1551488 1148448.4 1318014 1083440.4 509067.7 938500 1595189.2 1871259.4 1347837.7 895968.7 1329286.7 1260853.4 1729462.9 1155312.5 1474125.9 1496907.9 949407.1 1504544.9 1097238.3 920173 494880 607210.5 205372.7 811073.7 1004298 880074.8 1320425.7 1561272.2 1145921.6 1680254.6 1368731.9 1503631.6 812904.3 871066.5 1398685.1 1752177.6 1718692.4 866405.5 1500149.9 1306515.6 1060440.5 1528543 1131198.6 1536451.8 879760 1497470.6 1391482.7 1146305.9 1650034.3 944503.1 1787695.1 1207987.7 1124969.1 1086703.2 1158051.6 1714472.4 2088106.1 699452.1 697567.1 1241046.2 1490364 1478968.8 1571654.1 1054493.6 1361792.5 2174004.6 1003543 994400.2 1046757.7 0 920516.9 1050198.7 1602498.7 1763385.7 1027781.3 1386294.5 1216992.1 898828 796541.5 496103.5 1078091.7 1595850.4 1832854.3 1565809.3 2182386.7 1711367.4 1272048.4 1673888.5 1392492.4 1334799.1 976127.4 1551205.3 1555031.1 1248358.2 1174113.4 1268920.9 834746.2 316621.5 997654.3 1313376.5 1277750.5 1297811.3 1354938.5 762322.2 1030613.6 1606722.1 1362401.9 929512.5 1187921 1243746.2 1904195.8 920549.4 1828503.6 574736.2 1393763 1261628.8 933558.4 960743 1092575.4 647683.1 685820 575750.6 1047552.5 1058000.9 1381312.3 1588396 1539473.8 1142124.8 1461403.7 1296830.3 1020342.5 1405386.3 990833.8 1419773.4 1393937.2 2186860.1 868607 1218234.5 1095655 834109.2 1522607.3 1447289.7 849878.3 658374.8 540909.2 1854266.5 1202087.7 1745287.6 1216346 1056663.2 1209054.2 1308607.7 1658935 973889.7 1345313.7 219492.3 1010989.7 1447894.7 1405435 1621437.9 1980310.3 1649096.7 1047540.6 1398516.6 1431068.6 912015.8 880388.4 1172956 263.926_280.4 C18505 Thifluzamide M+2H Unique NA 263.926 280.4 4 264.0117_60.8 2265908.3 0 0 0 1072995.4 1265107.2 2266404.3 1484170.8 1182102.9 703428.3 2241466.6 1861567.6 1263067 1493582.7 2289721.5 1614176.1 1490619.8 1276857.6 1300981 1193525.3 580679.6 1724161.6 1928055.8 2129108.4 1217147.8 0 0 795326.6 1193527.5 1267248.5 707673.4 1159000.1 1057637.9 1786964.1 1348078.6 2142146 1384757.2 1393312.4 1815952.1 952592.4 551380.3 1485035.2 976868.3 1846800.6 1216338.9 1885465.4 254532.1 445435.6 0 0 0 0 0 0 1105451.5 1286464.7 1207202.3 1021623.8 1726298.2 1681934.3 1158517.2 1608769.6 1334516.3 1449054.9 1620521.3 1618188.1 1280763 1587221.3 1272267.3 1277332.7 1341110.4 1894882 763175.9 1237327.5 0 0 1304049.4 1211731.7 1204881.2 1224341.1 1025100.5 1833267.3 792708.2 1592218.6 1528844.5 1235144 1783637.1 1414086.9 854201 1467370.6 1629942.2 1148597 555649.3 1405146.8 1133764.3 1345938.8 4306426.3 0 0 0 0 0 0 1855552 861894.8 1564388.8 1013542.8 557260.4 1130114.1 920694.4 1809949.4 2040213.6 1405896.3 1182605.9 1433121.1 913565.4 1210346.5 1935407.2 1652704.6 875326.8 1643568.6 1250112 1116956.4 0 932714.9 793355.6 3204030.3 1468310 2071664.8 1560663.3 1689620.1 790032 993460.3 1106857.9 737447 1888178 1858180.8 0 1443764.6 1417723.1 1610245.4 778007.8 1356804.3 1292515.7 1129472.8 2173459.9 0 0 0 0 0 0 1472858.1 1771485.2 1741981.2 2083629.5 1094004.2 1495971.4 0 1029007 1439928 733465.8 1351419.4 1066249 1802801.9 1396820.7 793712.5 1679733.6 1388581.7 2170971.9 1577495.4 1325720.5 1364253.6 0 0 1490396.1 930151.9 1270600.9 900967.7 1186064.8 1352914.8 844559.4 1338222.9 780151.8 1071818 828669.8 2920668.1 1073398.1 1326720.6 3182881.9 1520081.9 1088599.9 881815.1 710870.9 982152.5 2056704.1 0 0 0 0 0 0 1083223.1 1863125.1 1478832.5 1339602.9 1840904.7 1428339.1 1659469.3 919466.9 826668.7 1515409.9 3514121.1 1453471.9 933192.3 1588165.8 1122136.8 1320889.6 2493842.7 1181105.7 958154.8 1089654.4 0 0 1208706.9 1158669.8 1693593.5 1825169.4 1314051 852184.9 904900.7 1091085 1129464.9 1278575.2 0 681833.3 1072787.2 1635580.1 2227790.7 2399205.9 1315376.6 1323529.6 1223748.3 0 0 0 924220.9 264.0117_60.8 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_[+2] Unique NA 264.0117 60.8 2 264.0161_202 5832817.3 1419010.2 2291785.4 2318021.2 13967326.5 4220914.6 6864321 4152013.9 4901929.1 5131112.2 1453866.8 5351269.4 8266371.4 6504037.2 5066463.4 5232714.7 7427840.4 5918585.6 1642265.6 6364209.8 6286506.3 6872061.3 7477063.2 2246830.5 8641850 1709963.7 1963980.7 4412479.7 9663830 2541293.9 7191997.5 7559813.6 1138633.9 4989888.4 5103877 1704727.5 1690617.8 6622837.1 3156898.4 6113425.5 7218718.9 5085269.9 5388954.2 12334320.1 12114778 11675492.8 14725597.9 11656365.5 1734852.3 1489016.1 3549023.2 891971.7 220985.7 0 8136485 9146174.3 7885142.8 7364075.6 7095449.7 7090286.3 9816179.3 3211183.6 11275390.7 7053334.7 10164549.4 8327186.4 9335410.2 6095776.7 6624802.3 11509124.3 1325889.2 6730097.3 8355615.6 9321702.1 1057644.2 1112370 8943639.8 12937563.1 7953905.4 5736858.4 3527549 10105803.7 9737430.3 4575572.4 7348836.5 7193723.2 6681352.7 6691382.9 6347097.2 4855200.7 5761116.6 734144.2 4774658.8 7812259.3 4543333.7 5721422.4 4448854.6 501949 440228.6 962895.9 3135004.4 1944916.7 2170505.4 5195079.8 9171119.8 7002860.2 8825779.4 7347085.8 6098517.2 9302106.9 6964441.7 6636953.7 5501503.7 7299791.9 3091854.5 5979446.7 2029780.2 1870160.6 4531846.5 3673232.9 4087350.9 1954433.6 4231899.2 2357741.9 6012785.6 3871244.5 10912760.5 6407576.2 2078158.4 6539296.1 4925115.1 2111196.2 6917957.7 4344067.2 5264912.2 0 4810289.9 23834055.3 5740748.4 8955135.9 6341255.7 5494486.9 6556042.2 6239766.8 6669798.9 3899959 3232576.7 3551465.1 4412275.1 2297488.4 2431346.9 176614.9 3196212.8 0 6934944 2451867.9 2899124.2 5154880 3208819.1 11042786.9 6509897.3 7498422.5 888836 3185411.8 0 9207564.9 3289253 6443290.9 0 7291783.1 7242678.4 6662105.4 4486426.3 2255139.5 351175.6 1701911 2591425.2 10031522.6 7108485.5 12452872.3 2535217.4 6816563 3288487.9 9721363 9030794.5 3422473.8 6891930.3 5948226.5 12644586.5 6803378.1 6769757.4 11043946.3 5597045.5 7389000.2 5072399.3 7316210.8 2546892.6 1684791.4 2696872.9 1271036.5 1473135.2 1345012.7 10459316.2 3071721.7 9178406.8 9164606.4 9264713.4 8432752.9 9475522.5 1501114 8003759.7 7552987.9 7739255.9 11318415 10960009.9 11750174.8 8380152 8228914.3 3897321 6768049.4 9857911.4 5972853.6 1547067.3 1667387.1 8159694.9 7772308.3 763298.4 8209724.3 5667418.1 3863351.6 6742991 5593251.4 1743099.6 3922962.9 0 6699764.2 5108978.6 5344598.1 1616241.2 5565624.5 6841267.6 4441464.1 5737682.4 491746.8 353864.6 930276 1673725.9 264.0161_202 C18893;C19006 1-Methylseleno-N-acetyl-D-galactosamine;Menazon M+H-2H2O;M+H-H2O Multiple NA;NA 264.0161 202 4;4 264.06_114.8 0 0 0 0 441509.3 738869.4 1121783.4 325577.5 1400816.3 0 860320.7 948013.5 854961.7 1519017 776241 796041.2 1291400.8 1633284.6 1232571.4 1257809.9 628719.7 928322.1 874455.4 734957.5 659624.2 0 2857366.9 1338093.9 875306.4 739177.9 484646.5 1378882.2 509703.2 930635.8 903740.2 1321740 319937 1381763.1 518987.3 727527.2 620771.9 962198.7 671828.9 408075.3 574184 1519395.6 958448.5 697816.4 680867.2 0 0 0 0 0 602312.7 564802.3 662612.9 724527.8 639050.3 687878.3 739890.2 1477897.3 1094745 773562.7 1907991.2 544703.8 1935333.1 1084569.4 716119 1298545.8 1595726.7 1381233.6 618873.6 902226.2 0 0 647146.9 1690051.2 875426.6 808643.7 417225 575466.9 2416629.6 399178.1 753439.6 1149047.5 594756.1 916091.3 642643.4 723412.2 1029744.2 738827.2 395146.8 1243223.9 858707.9 1050039.6 326397.5 0 0 0 301210.4 0 0 981937.4 1081111.8 890563.6 931375.5 1061496.6 1123489 1811033.4 855276.4 1088287.1 1555442.2 358823.2 1829175.9 825175.7 1427810.9 589626.8 639012.3 703936.1 991990.7 666655.8 1140630.9 0 1139343.7 1250487.1 1534741.8 816468.1 807971.2 1015115.1 961645 585260 798931.8 851760.9 1050110.3 830860.9 534912.6 0 1119447.4 676459.2 997380.4 455396.4 355746.7 723373.9 616096.6 802645.6 0 3108340.1 0 468117.1 0 0 997840.8 570037.7 1011190.7 453464.8 686483.9 337057.9 935900.8 811771.3 804902.2 1333940.2 1656225.7 179662.4 779812.2 1059870.6 996001 994435.9 1662972.7 1085836.1 1242902.7 987994.4 1375062 0 681935.2 714776.6 676303.3 1541154.8 588276.1 667014.1 1100108.3 0 0 1428647.6 1287351.8 1552578.7 567126 308640 397778.8 537012.7 386137.3 1466967.2 525868.6 2196945.6 1287548.7 1526224.3 0 0 0 0 0 543137 1235194.1 2289760.1 1308033.1 1564621 2274706.3 975237.4 863654.6 0 568523.3 753733.5 1966303 656380 1001316.5 931429.9 814137.4 940474.9 1109461.4 1499513.4 754232.1 1384884.1 0 0 482687.3 1191793.8 1469308.7 687783.8 426082.7 662844.4 762365.5 794102.3 179794.5 694012.7 0 788698.2 567196.2 959859.9 782828.6 1150150.6 1084662.7 1646042.3 825923.3 0 0 0 446278.8 264.06_114.8 C07140 Ticlopidine M+H Unique InChIKey=PHWBOXQYWZNQIN-UHFFFAOYSA-N 264.06 114.8 3 264.0841_98.7 1090305.8 1629005.5 1604350.6 1085702.8 758740.3 621769.1 4986421.3 0 3156360.9 0 5164552.9 0 2246652.5 0 1848770.1 0 1209048.8 0 0 0 92532.1 0 2737550.3 0 0 3858438.9 1047900.7 0 400840.5 0 0 0 0 0 0 0 0 0 0 0 409924.2 0 221583.8 416787.5 719773.6 524119.5 972149.1 1033036.3 0 0 4841824.1 8502141.3 5216323 4392040.5 727408.2 500515.8 796184.9 1552682.3 659538.8 620362.2 864915.2 1224153.5 1193088.8 743428 1158778.1 1139675.3 1279551.7 693401.1 864570.7 1234225.1 0 2060117.6 774068.7 858484.4 4609849.1 4552929.5 750395.1 1511700.8 897047.5 884400.7 684446.6 1494050.6 1875661.3 1052049.1 512306.3 618580.8 742479.8 653122.5 680304.8 0 841397.3 0 0 3719681.8 942680 853186.7 650320.9 1554145.4 1414158.4 4186179 3634765.1 1713879.5 1373125.1 0 392054.4 452787.5 649814.6 1341519.4 890663.4 650024.3 644253.7 802515.5 698357.5 361990.9 572533.9 897754.3 0 0 3555097.5 0 0 0 0 1137570.9 302843.6 0 1340986.1 6047340.9 0 563482.8 0 0 541310.2 3368658 0 0 0 0 0 577126.5 2930435.9 0 2339487.7 0 380692.2 907630.2 3634116.1 3453239 5134271.3 2957988.7 3637630.5 0 0 0 390825.4 0 0 0 0 0 0 0 0 439533 0 917926.7 465647.2 1461527.8 0 0 0 0 585379 4920742.5 0 0 0 892382.9 0 0 0 0 0 0 0 0 0 0 1150812.2 0 690115.2 0 565566.8 0 0 0 1422286.9 0 3250086.6 3447449.9 1762628.3 1147488.4 894444.5 85149.3 1259095.2 695481.9 363535.1 478222.8 4964300 456459.7 686029.5 302820.3 0 2483688.6 612210.3 473765.9 571455.8 1093790.8 0 1674897.2 416751 4374474.2 2570430.4 2127783.7 570954.4 512657.7 0 524351.1 3229658.9 258551 341525.2 5575111 3578465.8 309764.7 0 0 5648823.3 1139509.7 0 0 0 0 3352319.2 2240161.3 0 841217.1 0 264.0841_98.7 C02162;C02730;C03274;C06355;C09271;C09285;C10496;C12264;C14106;C14107;C16352;C17479;C17480;C18669;C19930 Isopimpinellin;58-Dimethoxypsoralen;2-Succinylbenzoate;o-Succinylbenzoate;Succinylbenzoate;Glycerophosphoglycerol;2346-Tetrahydroxybenzophenone;Leptodactylone;Pimpinellin;Sphagnum acid;6-(2-Methoxyvinyl)benzo13dioxole-5-carboxylic acid;2-Hydroxy-7-hydroxymethylchromene-2-carboxylate;2-Hydroxy-4-hydroxymethylbenzalpyruvate;7-Methylxanthosine;Fraxidin;8-Hydroxy-67-dimethoxy-2H-1-benzopyran-2-one;Isofraxidin;7-Hydroxy-68-dimethoxy-2H-1-benzopyran-2-one;Propetamphos;tert-Butylbicyclophosphorothionate;tert-Butylbicyclophosphorothioic acid;TBPS M+NH4;M+ACN+H;M+NH4;M+NH4;M+ACN+H;M+NH4;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+H-2H2O;M+ACN+H;M+ACN+H;M+H-H2O;M+ACN+H Multiple InChIKey=DFMAXQKDIGCMTL-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 264.0841 98.7 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 264.0917_27.7 2950414.5 5804797.8 0 3078318.1 0 7867062.2 4847097 0 6906191.2 0 4003883.5 3281723.1 3206597.9 4564790.5 2207262.7 4785723 3381285.2 9383862.5 710495.4 3826880.1 5602578.2 7825752.6 3085416 4336105.3 6283962.4 5704499.3 5519355.7 3907113 5882309.2 4436820.9 5766426.9 4766551.6 4996012.3 5591262.9 5447519 7160874.2 7246293.3 7836294.3 6772267.5 7502821.9 4073042.6 5569210.5 5614512.3 3112654.1 5736483.5 17273806.6 2152349 4148913.9 2314085.6 2867814.5 568503.5 1753984.9 2702370.7 697260.7 8051650.5 1849714.6 6294596.5 11552487.3 4343026.2 3872299 4916874.3 10217635.1 5488709.9 3363543.7 8951989 7069570.1 3431068.4 4029380.9 4539905.8 7863681.6 7413609.6 4412478.7 2843375.8 3198586.7 0 8641275 6720640.2 2324740.5 2632970.4 4365461.6 3860651.9 2623360 2115975 5980160.9 7181929.4 3771815.7 5321386.1 2357907.8 5130510.2 5252862.6 7732438.1 5256105.5 4510770.1 5668759.1 5995479.4 5484902.3 3784253.7 3349844.3 6664088 5633439.6 3664515.6 2877039.5 5103610.1 4593746.9 3374190.7 2435654.6 3289501.1 2823872.6 13659222.4 11941901.7 2681215.9 9220720.8 1819435.2 3974198.3 4933210.8 6370983.6 3850544.7 2898010.8 3691085.6 4780778.8 3042743.4 3343084 3961797.7 10130229.4 7480732.8 4966983.9 5411610.5 4180426 6207700.8 4708019.7 3525437.3 4870535 4145198.7 5655343.7 3130253.4 9252069 7403386.9 0 6365053.4 6779283.9 5351669.5 5185065.2 3039621.7 4198780.2 4066691.6 6589236 2780928.1 282218.8 3366512.8 1473412 1449235.6 2817705.4 4153357.9 4203297.8 5521720.3 4558991.8 4335633.7 4881186 4615285.8 4679424.6 6190538.1 4678933.4 5616296.2 5601741.8 5995858.1 5936205.9 7173136.3 6333905.8 6111985.1 5965890.1 6019046.9 7016671.3 7201727.8 1842750.2 3402519.1 5213643.9 6510436.9 8485655.7 7757112.8 6657064 6260986.1 6277672.8 7342817.8 6773798.8 9069753.5 6563029.1 7798007.8 11875436.2 11368355.6 8989147.3 10779507.9 11237772.8 10680452.2 11442375.9 11901143.4 9117385.8 4589031.3 3076788.7 3545626.8 5223952.2 0 18613557.4 0 0 0 0 8457165.6 5340414.3 0 0 0 0 4334625.4 1780754.5 6667294.1 0 8911196.9 3322517.2 4037671.1 2990176.4 2862323.8 6322708.1 5387602.4 5014827.2 4048867.4 6272717 0 5496357.7 3512018.3 4368721.2 3100204.5 3706452.2 4124708.8 3488470 0 3925887.1 3533628.4 3934824.4 2939002.6 4592907.1 3675723.6 4304260.5 4175003.4 3301661.8 4155683.8 3369104 4589812.3 264.0917_27.7 C12798 Tulobuterol hydrochloride M+H Unique InChIKey=RSLNRVYIRDVHLY-UHFFFAOYSA-N 264.0917 27.7 3 264.1205_17 0 0 0 0 0 743861.5 826333.6 842069.2 824752.6 5212160.4 0 2258252.8 1807224.1 808210.4 806557.8 3803202.3 2122202.5 744793.2 2772219.4 2458142.2 2955554.1 2399871.6 751361.8 3105721 767870.6 0 0 2322275.2 1702528.9 0 2888566.8 3226407.4 1791699.3 2964519.9 880904.6 0 0 2741228.9 7139608.7 4366418.7 2961067.6 7574168 817475.6 727772.5 765554.6 742810.6 897382.1 898923.7 0 0 0 0 1075202.3 0 609172.1 664058.3 588328.6 613262.7 658471.7 2088763.8 2381110.1 697867 691037.7 2032524.6 1088176.7 711735.2 705052.4 1937515.5 0 650853.5 747571.2 2350287 2990139 690980.5 0 0 0 596203.1 1622094.6 2057646.3 2138755.1 1984922.6 4097775.5 4397294.4 4233905 3241258.2 4553829 746135.7 622701.1 4085353.3 7910838.5 4335873.1 623372.2 3142802.7 3729908.2 4427495.4 703447.5 0 0 0 0 0 0 0 840318.5 860197.2 872715.7 2079314.6 825867.7 887785.1 915567.8 973267.2 851778.1 1977167.1 942145 873874.4 944646.8 963565.1 2587814.4 3765561.9 1052935.7 961912.9 5525677.4 925247.8 970905.5 2568869.3 837710.4 2105977.7 6224684 2244863.2 2007710.9 956567 953137 928446.9 2141668.3 9081408.3 3393662.8 967357.8 3075037.8 910256.3 4408204.9 2643650 1863479.1 3407071.1 942033.2 2527526.8 1117863.7 0 1398006.7 0 1288576.5 0 1860425.2 0 2988112.1 2870878.6 3001876.2 3084176.1 3042900.5 2393451.6 2535367.2 2503254.8 3109337.9 3551366 3609774.1 3407802.6 3469019.9 3461232.1 0 3916234.8 2798229.6 4222179.2 4724253.1 0 1086993.9 0 0 0 0 3708023.7 3871198.6 4224778 0 4268455.2 5245343.2 0 4822364.2 0 6961616 5680138.1 0 5213937 6681099.6 7003149.4 5390235.3 0 0 0 0 0 0 0 5157662.3 1154966.7 1214059.7 1249165.9 1159919.6 1248174.1 1361077.5 1285093.4 3162188.7 1339188.4 1363273.3 0 1284301.1 1390035.2 1260038.7 1206713.2 6012624 1374118.1 1215933.5 1193709 1373200.4 0 1912413.2 1349300.4 1344457.3 1277892.6 4262983.9 1294842.9 1364638.2 1312341.8 3379612.2 5694374.3 1363114.5 1469417.8 1395351.8 1280038.4 1282140.7 3292807.3 2768335.6 3532100.5 3512243.6 0 0 1127531.1 5563942 264.1205_17 C00380;C09210;C09259;C09276;C09278;C11841;C13664;C16807;C17672;C19707 Cytosine;(-)-Columbianetin;(R)-Columbianetin;Decursinol;Marmesin;()-Marmesin;Nodakenetin;(-)-Marmesin;N-(3-Oxooctanoyl)homoserine lactone;N-(3-Oxooctanoyl)-L-homoserine lactone;OOHL;Bufotenidine;NNN-Trimethylserotonin;5-HTQ;Difenacoum;Torachrysone;()-Columbianetin;(S)-Columbianetin 2M+ACN+H;M+NH4;M+NH4;M+NH4;M+NH4;M+Na;M+2Na-H;M+2ACN+2H;M+NH4;M+NH4 Multiple InChIKey=OPTASPLRGRRNAP-UHFFFAOYSA-N;NA;NA;InChIKey=FWYSBEAFFPBAQU-UHFFFAOYNA-N;NA;NA;NA;NA;InChIKey=BIJOPUWEMBBDEG-UHFFFAOYSA-N;NA 264.1205 17 4;4;4;4;4;4;4;4;4;4 264.1318_21.8 1166641.8 1778379.5 919592.9 682634.4 550037.1 425322.3 0 257901.5 246097.7 0 291376.1 0 0 0 0 0 0 0 0 0 0 0 0 0 3577257.4 1907921.9 673108.5 787651.3 279980.5 0 0 0 0 0 271785.2 0 0 0 0 0 0 0 0 877230 0 0 0 0 1178418.2 790198.5 1189132.2 2840234.6 1804731 1604563.6 229029.2 0 0 0 0 117770.9 0 0 120010.8 141179.7 0 95328.5 0 1144424.4 0 0 185456.6 0 0 0 981679.8 643859.8 152208.8 0 273792.7 0 0 1467650.6 0 0 0 1999373.1 0 0 0 0 0 0 0 0 0 0 446575 1511487.5 861852.9 922429.2 0 1714282.5 925521.3 1541976.4 0 0 1325022.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1318890.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1371914.8 0 0 0 0 0 809364.1 560374.1 0 1584436.6 464080.9 317201.9 1266277.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 552737.4 751523.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 915419.2 540906.7 2258969.1 981172.9 771298.3 1568155.5 0 0 0 0 0 130051.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1775810.5 1268270 0 0 0 0 0 0 0 0 0 0 9672.3 0 0 0 0 0 0 877915.1 0 1827650.7 839814.8 1216257.1 0 264.1318_21.8 C03137;C07829;C09949;C10171;C11010;C11013;C11014;C11195;C17999;C20614 N-Acetyl-D-tryptophan;Mephobarbital;Fabianine;(-)-Sedamine;2-Fluoroaniline;o-Fluoroaniline;3-Fluoroaniline;m-Fluoroaniline;4-Fluoroaniline;p-Fluoroaniline;Mitoxantrone;6-O-Glc-paromamine;Kanamycin X M+NH4;M+NH4;M+2Na-H;M+2Na-H;2M+ACN+H;2M+ACN+H;2M+ACN+H;M+2ACN+2H;M+ACN+2H;M+ACN+2H Multiple NA;InChIKey=ALARQZQTBTVLJV-UHFFFAOYSA-N;NA;NA;NA;NA;NA;InChIKey=KKZJGLLVHKMTCM-UHFFFAOYSA-N;NA;NA 264.1318 21.8 4;4;4;4;4;4;4;4;4;4 264.1917_86.3 0 416741 0 0 1758331.7 0 0 0 519137.5 0 0 0 0 2707258.4 0 0 524842.7 0 593873.5 479555.2 708705.1 0 0 338228.3 0 0 0 837272.1 0 0 413813.6 0 0 506398.8 804547.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1815544.4 0 627386.7 737200.1 0 414523.9 398796.5 0 518284 868362 662133.2 421794.9 845924.1 824688.7 494219.3 1794370 421848.9 0 549514.8 295700.2 0 1757095.8 1339245.2 0 0 0 3228389.6 0 413405.3 292213.7 636566.1 845881.3 0 0 718333.3 768993.1 419436.6 0 0 261651.3 212166.9 0 495253.7 0 0 0 0 0 496276 0 0 0 309372.5 0 0 502540.6 672147.1 0 865009.5 787204.2 0 611784.1 702424.2 785443.3 0 0 0 231963.1 0 420423.6 210460.9 0 0 0 0 1463414.4 0 0 895696.4 0 642726.1 0 588057.3 0 261020.9 969729.8 0 0 0 0 0 488406.2 0 0 567464.8 562398.8 2604178.9 778871.9 0 0 0 0 1237600.7 1236205.8 0 0 0 0 1027709.3 0 552170.1 419883.1 0 310525.9 793915.9 978432.8 0 0 0 0 886056.8 358843 0 0 0 0 665267.7 447858.7 918882 0 602193.6 0 0 0 0 2082900.2 0 604392.1 0 0 0 0 0 0 326706.6 0 0 339625.2 0 0 0 0 0 676088.6 1345860.5 0 759177.3 367714.2 0 0 0 0 794291.7 0 743841.1 0 0 0 834599.9 0 0 0 0 0 0 976356.8 0 0 0 0 0 0 0 0 0 0 0 355672.7 0 837660.9 0 1418.6 0 0 0 0 264.1917_86.3 C02679 Dodecanoic acid;Dodecanoate;Dodecylcarboxylate;Lauric acid M+ACN+Na Unique InChIKey=POULHZVOKOAJMA-UHFFFAOYSA-N 264.1917 86.3 4 264.2322_23.9 0 0 0 0 293828.1 0 0 333244.4 0 0 0 0 3993845.1 0 0 1172439.9 0 500902 310362.3 0 0 0 0 0 0 0 0 0 0 194619 188463.8 403910.2 226567.4 0 381001.8 0 297749.5 0 0 248097.1 0 0 0 0 0 0 301909.5 0 0 0 0 0 0 0 0 185815.1 0 0 0 0 0 0 0 0 48572.4 0 0 0 0 0 0 0 0 63322.7 0 0 0 0 0 0 0 0 0 0 0 108723.6 119230.4 0 0 1867512.7 0 0 0 0 0 0 561855 0 0 0 0 0 0 0 0 0 0 381420.4 0 0 0 0 0 0 0 0 0 0 269573.4 0 361831 0 0 0 0 0 0 0 0 0 0 0 0 113161.1 0 0 0 0 0 0 0 0 930026.2 0 0 0 0 0 0 0 0 0 0 1117800.2 0 378536.3 0 0 0 0 0 221424.5 0 0 0 0 0 2214499.3 0 0 0 0 0 0 0 0 0 0 0 0 0 178358.7 293241.1 0 587075.4 0 215928.9 287221.5 0 0 633725.3 0 0 385352.3 116396.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206456.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40392.3 0 0 857082.4 0 685492.6 0 0 977836.2 0 0 0 131562 0 459461.2 0 0 0 0 264.2322_23.9 C01126;C03220;C08621;C09621;C09628;C09631;C09651;C09663;C09664;C09676;C09682;C09698;C09704;C09705;C14509;C16143;C16813;C16970;C17124;C18245;C19743;C19744;C19746;C19755;C19756;C19828;C19829;C19863;C19893;C19974;C20172;C20181;C20184;C20479;C20576 (2E6E)-Farnesol;2-trans6-trans-Farnesol;trans-Farnesol;(2Z6E)-Farnesol;2-cis6-trans-Farnesol;Dammarenediol-I;(-)-alpha-Bisabolol;Levomenol;Carotol;alpha-Cedrol;Cedrol;Cycloeudesmol;alpha-Eudesmol;beta-Eudesmol;Guaiol;Himachalol;Ledol;Nerolidol;(3S6E)-Nerolidol;Patchouli alcohol;1-Tridecanol;Tridecyl alcohol;(1E4S5E7R)-Germacra-1(10)5-dien-11-ol;Germacradienol;Valeranone;Hinesol;gamma-Eudesmol;Machilol;Selinenol;Uncineol;8-epi-Cedrol;Drimenol;()-Epicubenol;(3R6E)-Nerolidol;Patchoulol;Presilphiperfolan-8beta-ol;Arabidiol;(13R14R17E)-Malabarica-1721-diene-3beta14-diol;Dammarenediol II;(20S)-Dammar-24-ene-3beta20-diol;Dammar-24-ene-3beta20-diol;Lupan-3beta20-diol;3beta20-Dihydroxylupane;Monogynol A;10-epi-gamma-Eudesmol;10alpha-Eudesm-4-en-11-ol;()-Caryolan-1-ol;Cubebol;Avermitilol;()-T-Muurolol;()-tau-Muurolol;(1R4R4aS8aR)-16-Dimethyl-4-(propan-2-yl)-12344a788a-octahydronaphthalen-1-ol;()-epi-alpha-Bisabolol;(2S)-6-Methyl-2-(1R)-4-methylcyclohex-3-en-1-ylhept-5-en-2-ol;Kunzeaol;6beta-Hydroxygermacra-1(10)4-diene;(1R2E6E10R)-37-Dimethyl-10-isopropylcyclodeca-26-dienol M+ACN+H;M+ACN+H;M+2ACN+2H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+Na;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H Multiple InChIKey=CRDAMVZIKSXKFV-YFVJMOTDSA-N;InChIKey=CRDAMVZIKSXKFV-PVMFERMNSA-N;NA;InChIKey=RGZSQWQPBWRIAQ-CABCVRRESA-N;InChIKey=XZYQCFABZDVOPN-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA;NA;InChIKey=JIFKIUVSUFVKTE-RSKUSDAESA-N;NA;InChIKey=XFRVVPUIAFSTFO-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 264.2322 23.9 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 264.2406_25 876992.6 3907513.7 0 0 1605304.6 6759087.9 2102391.1 1567674 3057301.2 7259412.4 3435446.7 2712608.6 756854.6 1413805.5 2530580.3 1706104.4 230598.6 3595563.7 3159334.8 2855402.9 5263848.9 2756436.9 1428917 686912.3 1254005.9 5308620.2 0 2752724.4 3327172.1 2069130 1210422.2 1908962.7 2871795.1 2012003.4 703994.3 1793708.5 992604.3 1832639.1 3275402.3 1308144.3 750029.1 3567142.1 5516262.6 1308160.2 4563462.8 7322492.7 1938835.9 2651104.2 2036196 0 6282318.8 2939781.6 0 0 2197765.9 1705424.6 1301934.1 1136054.6 2130507.4 5150662.5 785326.6 3596781 1624807.3 1689992.6 949492.3 3560708.2 1984940.5 1937979.8 5586419.6 2374462 2634133.4 1946238.4 1557127.8 1174527.5 0 0 1551319.3 2265391.4 4922651 2388004.2 2040609.8 2431366.4 2437697.9 1368553.7 1979247.7 1345256.4 1693715.6 2127353.7 5898838.7 2091849.8 1148901.4 1764379.9 969490.9 391090.4 1685592.4 6410347.7 8352854.5 0 0 6520967.9 7718788.6 0 0 1521355.3 6920305.8 3583610.9 1971883.9 1483780.1 4772670.3 4307562.4 1081549.1 2761793.2 2432044 1820440.8 4096302.2 623653.8 3280310.9 1522417.3 1269083 3942097 604749.6 2922954 3303458.6 405130.7 3246153.7 7398129.1 1825669.2 2245271.3 1245936.3 1882965.9 1424212.2 4966685.9 1564203.3 3250271.1 2366999.8 701149.8 1021419 135146.9 3575397.7 3127774.1 2893294.3 2202338.8 958795.7 21591.7 3651201.1 4277885.3 3188036.5 0 3819254.3 3076485.1 2614026.4 677425.8 3385230.7 671360.2 682627.7 1096322.8 2314487.3 2611932.6 2576875.1 2157286.1 3032148 1711414.8 1611410.1 4185398 1178155.8 3585739.4 1363372.3 2266480.1 8374537.8 1395319.8 3252950.1 1987975.7 2477570.8 3133387.6 0 924381.4 3888661.4 1613737.2 2724599.7 2756796.9 10483107.4 1248807 2582443.3 1548561.2 3011379.1 1564869.9 1088023.6 1853619.1 1244327.1 2003284.9 1420442.1 1461805.8 5119186 3312121.2 2191402.6 1869907.5 5503473.3 0 2486347.5 2757738.7 5415057 0 2462906.2 7937698.8 3680154.7 1809505.8 2988694.8 2031962.3 959789.7 2677649.8 3018113.6 4379488.7 5106181.8 610511.7 2724360.1 1479362.9 3761088.2 1648994.4 1349734.7 4183802.5 2362058.3 2350889.8 0 0 7653395.7 2796048.3 1540042.9 2071655.3 1823904.2 5203960.1 3194266.7 4669931.4 959477.4 1771963.6 0 1910812.6 1564041.9 1722581.4 1196853 2892790.4 484086.4 2099048.2 476716.5 0 0 5254367.9 1215048.6 264.2406_25 C14245 4-Dodecylphenol M_[+2] Unique NA 264.2406 25 2 264.7548_52.5 25092569.3 94423959.4 37961483.4 42253243.8 18673014.4 14198200.8 13449582.2 10363478.9 15667928.4 16905271.6 15792678.9 7002451.6 4742615.2 9752814.1 21349065.3 9880046.2 16495974.3 12689001.8 11786644.6 11485535.9 12734613.5 8863214.6 9611830.5 12091964.6 12470530 49192279.6 46983288.7 26575079.4 25366283.6 13758762.5 10105363.4 21367261.1 14219248.2 15331877.5 16900518.3 7426950.2 12100106.7 12298940.8 19581674.9 7792858.9 5658201.4 14568453.6 13322265 12517296 10303959.9 21545998.5 11640039.8 10474137.2 47079571.8 40654588.8 82183338.1 79573723.2 48719915.6 55030209.6 10987367 11354758.3 6242343.4 12812520 9245348.3 6947369.5 10040235 20121645.5 22203251.7 13133043.2 25159389.1 18175130.5 13086744.5 15701082.9 19229280.3 30151729.5 19225948.2 24100128.9 10388210.8 11050852.9 47272123.3 46369466.8 7359185.1 17361639.8 12604077.1 13951797.9 13599821 9038536.1 18624475.9 6859290.2 8379609 10852459.8 8700109.5 7851507 13774024.8 17460097.4 12460659.1 10810277.2 25374844.2 8923788.3 4843540.3 11918224.4 14488165.3 39744416.9 34222079.9 88026200.2 79384546.7 32990841.5 36428135 12799207.6 12327910.1 10265686.2 14752000.7 12585417.3 13517770.5 17377604.3 16395282 12640906.4 21148874.5 16243356.1 13961727.4 11642477.9 11399028.5 18581098.9 13766340.5 10800530.1 9707555.8 19181846.8 18330426.3 36942507 12797761.6 11924381.7 14206181.6 15742278.2 10433869.7 13985081.9 13942207.5 13158447.3 16101406.2 20922858.7 11864358.4 17587998.6 10641335.1 0 12352209.3 13886660.7 17766210.8 12791685.9 16105852.6 9135867.3 22465692.7 24073112.7 57366449 59366267.3 105377213.8 81486685.9 52966057.6 36886078.1 15757366.3 8135355.7 15491101.6 9571500.2 10649917.3 11343037.7 13532088 12165319.5 15852354.5 12883645 11434878.6 12536264.7 22544651.3 33410358.5 11900546 11891603.3 16672298.8 13281125.5 10835631.2 11622329.5 14344081.6 57702681.6 43575116.6 11229717.7 16544874.9 14576151 12822721.2 16699120.1 16818463.6 12428149.7 10322375.3 8958327.6 15011087.3 13409519.4 9585344 6742700.2 13248604.4 11195437.7 10557217 25824654.8 9998692.4 11524980.1 24397534.9 12165726.6 65762741.1 45298380.7 83411915.5 96683709.6 40396011.7 35112187.7 12810634.3 13442563.1 15953375.1 13601123.6 16538898 15552704.3 15160945.5 14851080 15052502.8 9733031.3 23845257.2 15727967.4 15756487.1 12683230.9 13620966.2 10731305.6 14082266.5 14518847.9 11628214 17890931.2 47333236.1 44644278.8 14175103.7 14726277 16450161.5 13770945.7 10113704.3 14616031.2 10246033.3 28754650 9537801.7 9358761.1 0 8896614.3 6416929.3 13582455.5 19756801.7 12489609.3 8434139.5 11852780.2 4115271.7 51986298.1 37521286.2 80605213.8 9752287.4 264.7548_52.5 - - - - - 264.7548 52.5 4 264.7792_52.1 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 9072622.9 8960742.9 0 16491700.9 0 0 0 0 0 0 0 0 0 0 11733577.4 0 0 0 0 0 0 0 0 0 0 0 8917287.5 8744853.8 11464325.9 17157211.7 18413320.4 15514955.1 8579143.6 14231788 14647520.2 11310153.1 11335654.4 11866961.9 14540459.9 13985142 13962851 0 9700039.8 0 0 0 0 10453612.4 11925874.2 10139746.8 12586365.5 14834709.1 0 0 9140455.5 0 0 0 0 11563240 6376896.4 0 6930846.5 8043279.6 8377131.2 13134284.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13070445.4 13889643.3 14855541.1 0 0 0 10665762.4 9109360.4 0 14937373.9 0 0 0 0 6468436.6 0 0 0 0 11370469.7 15359119.2 13492736.6 0 0 0 0 0 9168500.5 11108115.6 7777836.6 10801270.1 0 0 17208191.6 0 0 0 0 0 0 0 0 12839742.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.7792_52.1 - - - - - 264.7792 52.1 4 264.8474_56 1169127.6 26893049.3 6766094 6904269.3 1396701.2 501151.6 1180960 1868222.5 0 1601629.5 1359058 1049575.5 1290666.9 718176.1 479510.3 285058.3 342486.8 1028707.3 0 224490.7 5193120.5 947647.3 847384.7 875430.8 308068.7 9567683.4 9837185.3 1010212.3 303501.3 0 0 0 0 631576.9 1954226.7 4498439.3 6938804.8 527014.8 847769.9 3743046.4 5981427.3 4995829.8 414335 4719640.3 5435940.7 0 936539.8 6884934.4 10404021.9 11274469.1 38108324.9 29264994.1 8899955.9 10127867.9 926473.4 0 379998.4 3937694.7 144710.8 0 0 425081.3 0 194640.7 0 1474905.4 0 0 0 2562139.1 380723.1 341451.2 4433790 678803.7 9615901 8972416.6 774348.7 0 933075.7 0 7373006.9 0 1910719.6 0 322705.2 325089.2 648622.5 543947.9 383982.4 609422.1 1315728 536116.9 1051077.6 0 654426.5 495418 621627.9 11891754.1 11748631.6 29514147.1 30185557 10890827.7 10472029.7 1120943 1196748.9 1276252 0 1354817 0 1179768.4 7564668 6237215.5 1357690.4 1011860.7 983975.9 0 5229755.6 2065734 1803843.8 921861.4 1330389.5 1346935.4 0 10849906.5 1440522 0 3005649.9 940063.7 1612999.5 0 1284272.7 1045091.7 1630415.2 0 873387.6 0 1082214 0 759798.5 1212246.7 1184445.4 0 1330152.4 1544955.2 1498394.3 0 7264364.2 7353771.2 35106384.9 33670788.7 10878418.3 15787129.5 1202279.4 841594.1 1361396.1 2318593.6 0 931790.9 1055361.7 827520.4 844025.1 1351616.6 879041.8 1032610.1 1079125.3 1388170.8 1484585.8 860060.8 867058.6 929162.6 904048.7 917128.7 0 11833339.4 16321894 1352883.5 0 4995172.2 1250279.4 816967.1 1422541.9 1805842.9 889280.4 8885462.6 0 1370561.5 1162638.9 1622523.6 1468777.5 1003922 8067165 1061347.9 1599588.5 3904711.2 1254216.8 1838373.2 8295473.3 5608768 32405884.3 27892230.7 15542037.2 14330267.5 1113627.9 907087.9 403687.9 672524.4 0 0 810247.7 1064672.9 906029.7 6937873.2 753128.7 462665.8 401586.5 536796.1 348191.6 1886291.2 0 439161.4 282135.1 377780.2 13510600 14337896.8 553808.4 638338.5 1001165.2 635039.8 780449.8 7060020.6 402777 2903090.9 1030420.3 499604.8 1383521.9 4770540.8 2522732 786090.5 535578.6 436611.1 4267051.8 444843.7 4014014.5 15690202.5 15227612 31434117.6 795810.1 264.8474_56 - - - - - 264.8474 56 4 264.8526_55.6 76432285.1 58385321.1 64509468.3 65064103.3 82540253.8 89760088.8 86934852.6 82247546.1 88584592.3 85982662.1 88152767.9 83029028.8 84314997.1 85194342.8 84543472.6 86018295.8 85383283 84272424.4 85456473.7 85490504.8 86376814.7 89070826.7 87657583.4 88330490.7 88367492 68556039.2 67273690.6 77801750.7 91742517.5 98163907.4 86655440.4 90865726.8 85818447 85223124.9 93334531.8 84862013.5 85207839.3 87817172.8 84915126.1 82616956.2 91445019.7 89656061.5 88187767.1 84850384 82418571.9 91971764.2 85329189.3 82882692.5 65877917.5 64624886.6 58900987.4 65384660.3 74494302.1 75962330.8 83197471.1 88050101.1 82750802.9 83287330.8 96006907.4 83277611.5 91576161 88761459.8 88563984.9 83584181.8 89150140.9 96605371.8 91243371.7 83477172.5 92584110.1 92677153.7 84628743.6 82598151 82158054 85981719.1 70468160.8 72788537.3 85792553.2 87600652.8 83460577.4 87985724.4 87231456.8 91626033.6 103230614 82844433.7 86700107.2 80439581.2 81997707.8 84811958.2 85521527.7 79230767.8 94451136.3 81058145.4 71151817.8 94895808.9 85578927.4 83702997.3 82230985.9 62921220.1 64560582 59158877 64120647.6 67648214.7 69009254.2 93772980.3 88136580.1 85598566.6 88695841.5 81996418.1 89880819.4 91270792.4 90775498.8 86288895.2 86965899.7 84065768.4 90865250.4 79842493.3 86807288.1 81931901.8 81767360.2 83998445.5 82951167.7 86379491.8 84558615 66677000.4 86991782.4 81525070.5 127160124.2 80846075 79266119.4 81807271 79949459.2 80771273.5 89889759.1 87784156 80428056.3 84857596.1 83314053.8 0 84034322.9 83622113.9 84188499.7 84092231.8 82178965.7 80313621.5 87823134.2 93144367 78202220.3 78489480.6 74037435.4 64716771 77883593.6 46023045.2 78611162.1 80973733.5 75133905.7 89559546.6 82410763.1 78251931.3 73847449.9 90550246.8 84899157.7 84947721.4 87183746.4 84806656.9 91040523.3 97318402.8 87566371 86317562.1 88928345.2 89718674.1 86558957.6 87726233.9 87272370.9 73916204.5 55925665.3 85529911.6 87371696 87339100.3 87857478 89807124.4 86185483 86076894.9 81648447.1 87218857 83110419.5 83912810.2 85866573.3 79935742.8 86640708.6 85504131.5 82474275.1 85287684.9 79869012.4 83035385.8 87973820.4 89970647.2 84409084.7 82742179.7 61678759.7 63381958.8 66051297.1 67032053.5 86319231.2 96288659.7 88996337 89700260.9 93750183.3 89848779.4 85442506.2 83841696.5 87549422.2 90393009.2 89813267.7 88976972.8 86659708.4 92361436.6 87147690.6 86970944.5 81120173.5 86985332.8 88227547.1 91439592.8 71388462.6 69080026.3 87017660.4 88789382 92942137.3 87684196.1 82005211.9 84937665.9 85187238.5 74660317 82050624.9 81917811.7 0 82836035.5 82144163.6 87203027.4 85511555.3 88767592.6 86121094.6 90980937.8 83439881.9 65635829.3 63619050.2 57792776.5 85075274.4 264.8526_55.6 C02575 Pentachlorophenol;PCP M+H Unique InChIKey=IZUPBVBPLAPZRR-UHFFFAOYSA-N 264.8526 55.6 3 264.9292_27.5 668985.2 0 1050498.4 47111.2 0 0 3410991.3 2943683.5 0 1668494.5 0 0 4149168.6 5958684.6 0 0 0 1769006.5 0 0 0 0 2940017.2 7870720 7062119.6 2779137.5 5751472.7 0 0 0 0 323799.4 0 0 7139966.3 0 7724549.3 7270272 7768532 2602543.9 0 0 0 0 2415224.2 0 0 6601789.7 1805077.8 2545707.2 0 0 0 3849563.7 1082041.3 504508.7 608992.1 660792.2 1800775.2 568978.6 1228254 729437.4 626956.7 3538727.4 504973.9 687999.9 740639.3 703308.8 749807.2 1691786.4 836493.1 9215001.3 792524.8 668445.8 424767.3 182895.9 6728889.6 550909.5 494905.7 724253.2 637175.8 586789.1 529602 1048377.8 1233140.1 766242.1 611336.7 1217752.4 760530.9 2906183.2 2177898.2 1416744.4 2539451.3 1872110.8 614249.8 774833 789353 668714.2 1771945.8 481918.7 709243.3 720011.4 836817.3 2903182.8 25220521.3 790454.9 902973.9 1252657.4 965469.4 913097.8 795775.4 818453.5 801933.9 878265.7 1011370.4 2282980.6 3495963 856011.5 1358612.2 792630.7 1003761.6 809221.2 1007718 1029720.5 1208672 871269.3 1002064.9 888987.6 883166.8 979876.3 879993.5 945434.3 1062131.9 869444.2 915169.3 908250.5 1564935.2 1118618.5 1093581.2 1100799.1 1249150.3 2124999.5 884325.6 969519.2 984550.9 1213625 809123.8 785254.3 755432.3 0 335414.9 2301418.8 0 6657250.9 321128.9 1253612.4 342657.8 0 259384.7 2393996.1 949774 735787.8 266967.4 2290269.2 13578685 2185444.5 162783.2 4642483.5 5852715.8 552993.5 657879.5 5764049.1 126242.8 181541.3 729289.2 2766917.5 0 2111448 0 132427.8 6111548.5 0 5651656.1 2896966 0 48518.4 0 6860702.8 0 0 0 0 0 0 45400.3 458638.7 0 118973.8 0 0 0 0 0 1681073.6 5641773.5 0 6142311.2 11291.3 0 0 11322586.7 10926998.2 1519849.8 0 4980363.3 907350.1 0 4043959.2 4789868.9 5022428.2 0 5339963.8 0 0 0 0 531225.8 5497466.3 140975.5 0 2530460.9 0 4937070.5 1977369.3 0 0 4270381.3 43104.1 0 1230034.8 0 775656.4 0 0 0 0 772787.9 264.9292_27.5 - - - - - 264.9292 27.5 4 264.9299_99.2 0 0 0 0 0 845723.1 0 0 0 0 0 0 0 0 873434.9 512219.9 0 828150.3 452057.6 0 0 0 1224775.7 0 732485.9 0 0 0 512012.9 818222.9 541849.5 1111288.3 1029386.8 445098 0 593509.4 0 565886.7 456234.7 0 564293.7 1112810.5 566031.5 0 0 0 0 0 0 0 253405.7 0 0 0 714666.1 488943.4 0 577836.2 707108.4 0 787479 1347629.7 1517844.9 596238.8 1169696.4 751700.5 718363 0 716479.2 1126595.8 464502.1 414472.1 0 777300.3 0 0 0 0 544194.4 0 471729.7 1136503.4 1162566.1 514372.1 875924.6 0 637815 569611.3 560820.5 616246.2 642279.5 562302.2 326672.9 563327.1 702903.6 672329.4 1043697.4 0 0 0 0 0 0 402050.8 479222 802723.9 491635.9 233229.4 1269088 926302.6 740648.6 862386.7 1145661 603136.6 888146.8 646758 511434.9 656686.3 478177.9 527409.7 1031430.3 862223.2 873969.5 0 626218.1 605470.9 791320.1 577948.3 984705.1 758344.6 518291.3 1042482.3 666243.2 774142.5 498518 625640.1 631479.4 0 662978 803009.4 786226.6 566685.1 772008.6 611978.8 868551.3 1474837.3 855474.3 0 0 1616486.1 972546.3 380532.6 667838.3 362580.9 658999.8 964557.7 707189.2 533016.3 340993 703753.9 908930.4 883257.8 818961.5 522096.6 790488.7 1100431.2 634526.5 570242.5 715209.6 979996.9 511689.7 728932.7 491352.5 1359265.4 490468.5 470577.9 779102.9 0 507606.3 776133.6 487851.9 631678.7 592007.2 568297.2 565753.4 1129079.9 556446.8 538035.2 649776.2 797202.4 938559.1 582998.3 1037527 1055146.4 702955.8 747695.5 0 906668.7 0 0 932108.8 0 780489.9 1209235.1 836536.2 623923.9 829275.4 718669.1 1524718.3 0 414458.7 839586.7 442603.9 719076.2 560838.6 1712526.2 729002.7 707921.5 517859 555292 789442.7 711415.8 789674.5 65135.2 785043.8 645015.7 972191 620423.4 498277.1 763077.9 604501.7 1131330.6 527499.1 639683.6 479651.7 591130.3 655151.9 943276.1 697055.2 758951.1 517941.5 895653.3 781829.5 836422.3 600461.6 0 564574.8 264.9299_99.2 - - - - - 264.9299 99.2 4 264.9499_58.9 16519301.2 17856601.9 19757253 20394890.3 16784303.3 15277778.3 12694192.4 24200787.8 16486849 19136757.1 11813619.9 20282394.2 18119933.3 18384931.2 14707868.9 12567752.4 12021352.9 23596912.8 20945711.6 11947177.6 22047139.9 13804276.9 10857604.7 13485377.3 12817656.4 18249628.1 18066686.1 7749975.6 25866426 4557513.1 13820685.4 13358041.4 9399872.7 17838859 15666212.6 12769234.4 15089175.7 14686476.2 19568281.1 20288868.6 7056218.5 12028840.5 13195026.2 15967622.2 24254000.6 14332826.4 9616531 17841040.8 17738070.5 19814036.4 13366323.2 17505926 20755277.7 23938520.4 20171293.5 14033364.7 9981625.5 17791967 8679689.4 11770156.4 18607735.2 13679558.7 16019319.7 17742047.1 16203763.7 11780252.5 12460201.5 7385275.3 13238373.6 19540650.3 18474558.5 19412343 18518970.8 10070568.6 19060937.3 20148377.1 13226681.9 16546433 20482046.5 15408250.2 19757020.8 11568735.9 16080724 9655928.8 12112661.1 15091126.9 16471648.5 16166337.5 13090154.5 20770630.4 8230298.9 17353006.6 19675091.7 6332169.7 9822681.3 20911962.8 22251216.8 17686917.6 16395988.4 12415857.9 13041676.1 15712975.2 16209078.3 13764842.8 14253249.1 14507106 14589124.5 20446486.8 9941451.1 18663587.1 15624712.6 12692512 13119908.8 21857150.3 15416366.3 23605665.3 14289750.5 21337321.3 16976374.6 9302638.6 16335994.9 18003317.6 19410400.8 16770622.4 11489122.9 13857685.7 10280958.9 19997097.8 18241074.9 22680079 10980884.5 19366925.2 15980922.1 14871698.2 13059301.9 13098758.1 14284424.9 231251.1 15006159 10967532.5 17920567.3 22593911.7 19942942.7 14521136.9 21740630.9 10987696.9 17104430.5 18305035.3 15923908.7 12914365.3 13965371.3 9981048.9 21440778.6 14682056 7840245.7 9020792.9 10313531.6 21941944.3 26329967.5 12451679.5 16950892.2 12926171.1 14465387.1 14103261.4 12245975.7 22571292 13366612.5 16202018.1 12904330.6 9406218.5 14211926.4 14925821.5 17033432.3 15844552.6 12482889.4 15007035 17268604.2 14208856.2 21764617 19163092.9 14134267.2 23172182.8 14562726.5 16907189.3 22686610 13763742.1 16673467.1 19196540.6 14289563.2 12602051.6 19140531.4 18191197.6 28831047.7 23585537.3 17628770.1 12812460.7 14124358 6811981.5 12784898.8 12899346.1 14104613 15475696.5 19880943.1 10753944 12986989.2 17648987 13757011.7 13449235.5 19487653 11082471.2 14797836.7 12176445.1 22704057.8 14018961 16167673.1 11290193.6 14111984.3 23778000.9 19361532.3 17801267.1 21205805.1 15960669.7 15368794.8 15689246.2 18353719.9 21778025.3 13408684.4 14427799 15384946.3 20579458.8 27537492 28116239.5 18207936.1 14993253.7 4820376.2 14312045.1 19883915.4 19908095.5 12339307.1 13817441.4 11804466.4 11454688.9 13880728.5 12909847.8 13673169.5 10184780 8625319.7 264.9499_58.9 - - - - - 264.9499 58.9 4 264.9609_18.5 0 0 652702.2 534705.8 512204.6 0 551159.9 0 0 0 0 515742.5 530524 461204 503423.2 525416.6 0 0 0 502367.8 545002.7 0 549990.7 502763.6 0 523489.8 0 0 0 561200.9 518299 0 546955.9 537130.2 471021.2 480218.8 551039.9 519205.8 507956.1 760241.5 839624 664054.2 700351 722957.8 666171.8 659822.8 775432.5 745597.1 657968.9 634556 864754 904626.3 861387.4 647135.5 649757.1 729967.1 481458.1 655510.2 614835.6 564698.6 609218.3 637002.3 574594 583392.9 583963.2 612444.8 0 420212.7 552177.8 531342.8 528596.6 464563.1 585338.3 553660 452250.4 495943.4 529398.2 632180.6 702710.5 719409.5 621568.5 618175.4 586289 674439.2 833599.4 656505.9 652017.3 667699.9 686875.6 580123.5 623597.5 774623 816825.3 601420.1 666146.2 782780.2 637565.5 503710.4 567079.3 786331.4 885192.5 821003.9 863764 914688.2 783709.6 797918.2 875766.5 699137.8 746192.5 617756 618591.4 654902.9 634167.7 643745.4 627829.7 592931.7 606893.3 529213.7 631390.5 597641.4 586686.5 536662 620503.3 614886.2 513631.1 635302.3 881905 650137.1 645964.4 634035.2 604299.4 611447.9 578590.6 531307.8 631921.1 536411 693991.6 955254.3 613353.8 570807.6 580032.3 552543.1 600434.5 604393.4 603200 608302.1 603952.8 584785.5 683033.9 1087463.2 908139.2 906239.9 817441.3 828836.4 672773 725288.4 631990.3 736290 758147.9 721447.6 699319.8 706042.2 676756.3 661030.4 636361.5 572312.5 646492.9 638300 599612.7 506090.2 624289.2 585751.7 517124.6 486316.4 565315.3 603057.1 610049.3 550655.3 573683.9 540685.1 572389.9 533450.8 562191.2 567012.7 611906.3 574959.9 555670.2 579481.7 538028.9 574049.9 556876.5 638879.7 647230.7 619100.2 625358.8 573165 556799.8 746531 785725.6 819874.4 795431.6 710197.3 695001.9 715269.3 696608.6 668230.6 618954.9 675937.9 565543.1 684648.7 669179.1 668723.1 577307.7 594849.2 634929.5 742690.7 480534.1 631316.1 578581.3 568167.8 572111.4 615703.1 558088.5 541910.6 628237 631898.2 646334.5 660916.6 611895.8 634543.8 648208.3 604648.4 655654.8 628586.6 1029503.9 608849.1 457076.8 590792.6 790874.4 551655.6 569194.3 596415.2 588215.8 562775.4 595470.7 838633.9 992767.8 264.9609_18.5 - - - - - 264.9609 18.5 4 264.9729_75.7 0 616446 1511322 0 0 0 0 0 0 0 0 1019917.7 0 0 0 0 0 0 0 0 0 0 0 0 86080.4 0 0 0 0 1839896.7 0 0 0 0 0 730571.8 0 0 0 0 0 375084.4 65099.8 0 0 0 800765.5 0 1150637.6 1413974.2 1405015.1 0 560103.8 0 0 185611 0 295343.7 0 0 1795082.3 0 998093.4 0 0 360743.9 0 0 168598.6 299304 0 273294.7 0 0 0 0 0 0 0 0 0 768885.2 1778375.5 879769.1 0 0 143313.1 1334841.2 185017.4 1382343.4 451901.4 1347342.6 587238.9 0 2065366.7 1805831.1 174411.1 628609.9 392031.6 0 0 198077.1 563193.5 0 0 0 1415652.5 279571.9 1410633.7 0 0 718758.9 503907.4 0 0 0 0 0 23329.8 0 0 0 0 1914021.2 1362992.8 3064249.6 0 0 0 1745249.6 0 3618.6 507316.6 1253221.6 669143.4 1533444.1 0 0 207210.7 2564673.2 539219.8 0 1542856.4 330501.9 0 0 557807.2 0 355800.7 1010871.4 1210086.5 713922.2 585162 0 0 209257.4 923139.5 0 310199.8 0 2403585.4 155645.8 829406.4 2711712.3 1346934.9 256364.2 253095 282836.6 780079.4 410751 0 0 2973405.1 551467.8 860473.4 1231840.6 0 0 0 0 0 1265827 0 0 0 0 0 0 0 0 0 891750.2 1134803.9 0 41785.1 406381 1154215.3 2346420.7 916769.6 533863.6 614021.1 0 0 1272207.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 553474.6 0 547346.7 529409.8 531863 1245342.6 0 0 1916409.1 0 0 0 397212.2 0 741382 0 1153555.6 363441.8 0 382150.4 423785.2 4442779.6 1293157 792638.5 877766.4 0 1049308.1 709560.3 264.9729_75.7 - - - - - 264.9729 75.7 4 265.0087_204 0 0 0 0 0 0 0 0 0 0 0 325247.1 0 0 381932.2 0 425358.3 0 0 243867.5 0 0 0 0 292934.7 0 0 0 1048998.9 0 574874.1 549283.6 0 0 0 0 0 0 0 0 0 0 0 0 0 320153.1 0 0 0 0 0 0 0 0 0 701118 246292.1 0 534478.3 0 0 0 872407.4 0 0 354731.2 0 0 612626 666465.1 0 207993.7 0 177284.4 0 0 298655.7 764545.4 593748.8 537475.4 0 940778.7 600004.4 0 341463.7 439199.3 478869 0 0 0 398301.9 0 0 167743.7 0 243360.9 0 0 0 0 0 0 0 736756.4 506559.8 295755.2 0 0 0 452926.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180347.8 0 0 0 0 0 0 0 0 0 0 409552 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341720 0 0 0 0 0 0 0 0 0 0 0 359082.8 0 0 0 0 0 0 0 363244.5 0 0 396299.3 0 0 0 0 0 0 1055368.3 0 0 0 0 0 0 0 0 0 0 0 0 329272.1 0 0 0 0 541561.8 382590.7 0 0 0 0 0 0 509584.8 0 0 0 0 0 0 0 0 0 0 1056014 0 0 345893.3 0 0 0 0 0 0 0 0 0 0 0 265.0087_204 C01275;C09964;C13745;C16149;C16214;C18904 (3E)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate;trans-2-Carboxybenzalpyruvate;Purpurogallin;Pyridoxalphosphate-6-azophenyl-24-disulfonic acid;PPADS;(3Z)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate;cis-2-Carboxybenzalpyruvate;3-6-(Carboxymethylene)cyclohexa-24-dien-1-ylidene-2-oxopropanate;Methylselenopyruvate;beta-Methylselenopyruvate M+2Na-H;M+2Na-H;M+H+NH4;M+2Na-H;M+2Na-H;M+2ACN+H Multiple NA;NA;NA;NA;NA;NA 265.0087 204 4;4;4;4;4;4 265.0198_206.6 20738617.9 5942375.4 6805451.5 6735775.3 12266869.4 5207125.6 5337690 3502071.6 3268734.5 4133575.8 5628147.6 6988460.8 6258278.8 6603671.7 5000114 5046346.7 7071042.4 3059875.9 4537922.2 5984415 4536066.6 2220516 6937700.7 6812097 6579957.8 4480752.8 4292232.1 8389541 3741841.1 9835445.8 5983030.2 5215950.4 6380191.8 5389268.1 2686986.1 6559839.6 4929602.6 4401966.7 2462162.9 3121166.7 11741188.7 4853738.3 4546962.6 6364252.1 10049641.6 14943918.6 6210631.7 9004859.9 4075972.1 3512414.2 9736556.9 5606752.8 3411276.4 4441435.8 2082943.8 8698433.1 7745190.6 9705250.1 9383671.4 7829748.5 5628376.2 5234640.9 4820366.2 1213198.3 7804635.3 12271320.1 8184022.4 2975808.6 12231540.1 14182738.5 7303274.9 6020143.5 10790460.7 6514527.3 4090182.8 4056312.3 3588681 10465082.7 7075204.3 7439865.3 15596638.2 9611734.2 14384191.1 6209301.4 5688477.3 5377050.6 6679799.2 7169073 6317636 3285227.2 6783224.1 7754981.6 3267009.6 5946387.8 5680309.3 8140078.1 1439122.2 3220678.5 2999118.1 4931780.9 5341424.6 2226211.7 3200689.7 5124398.9 6666044.8 7791445.4 780031.3 6475929.7 7941618.4 8696026.9 8291519.9 6781654.9 3408242.7 5860500.4 9823120 9387273.4 8975118.1 7122353.9 4226648.2 742759.9 5276971.3 7943602.6 4010092.4 4232402.3 4623739.3 4732594.4 11003390.1 5647447 6024972.7 5622562.2 5829514.1 10150486.8 4612755 6419039 9336314.8 3110068.8 3059276.7 0 3905880.6 19841585.3 5859988.2 2943815.9 4973454.2 4503879.8 4743950.4 2594623.2 2851329.8 4828169.9 6614124.7 7053869.4 9490176.4 2191327.3 3637252.2 4043174.5 7893746.9 1981314.9 4243283.2 5577149.4 3362656 9321263.9 8340972.8 6546220 8936243.3 3650132.6 4353055.4 7090558.6 7361672.2 4884734.1 2175307.9 7465269.1 9359977.2 5333530.3 5255722.3 3136795.2 1394719.2 9891698.1 12905079.5 6799207.5 5720706.2 10865287.5 3478231.1 2987751.6 7070305.8 394155 8998803.1 4027447.5 2938071.9 6407516 17411660.8 8183210.5 7866279.5 10578080.2 8563129.5 5023908.3 5651672.5 8350866.2 3552557.1 2757216.2 3686067.6 5350348.8 5109745.4 4904925 5848495.2 5326823 8767627.5 8184524 11265502.8 8453445.7 10720140.6 18325349.1 11016295.2 8578819.1 8659347.1 9717381.9 5810089.2 11381230.8 6620312.6 5199407.3 8667629.5 6069039.2 10742992 7402773.8 4789883.6 4508664.9 5260535.3 5660542.8 4362802.5 7077482.7 4414001.3 7479848.9 3899797.9 4322292.5 5842579.1 5230473.4 0 8389017.3 3309966.9 5422260.4 5915106.8 1822516.1 5197834.3 820458.3 0 3792765.5 3184562.5 1100260.3 6328615.8 265.0198_206.6 C00036;C03548;C03981;C04111;C14081 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;3-(Phosphoacetylamido)-L-alanine;CBS 113A 2M+H;2M+H;2M+H;M+Na;M+Na Multiple InChIKey=KHPXUQMNIQBQEV-UHFFFAOYSA-N;NA;NA;NA;NA 265.0198 206.6 4;4;4;4;4 265.035_45.2 14595656.2 6837383.2 10612464.5 10431082.1 28565734.6 29487066.3 27253330.3 33128569.8 31568152.5 27274795.8 26286185.2 27311500.1 31402314.2 34297754.7 34296788.9 27812090.9 32321589.7 37065798.1 28594194.2 29621108.7 22982256.1 29487157.7 23561139.6 31136248.8 25631099.9 10868635.6 11098355.5 14507459.9 32074872 25285766.9 30653737 27945277.2 21741929 24762785.2 23341434.2 24762335.7 30046067.2 30767552.7 29809162.5 29837810.7 27661299.3 21763419.7 28097662.7 22933390.6 23411023.8 27217024.9 26666396.6 29104474.3 11432015.8 11414385.1 4798293.1 9177566.8 8409774.7 9293792.7 29443421.7 27862282.4 27757911 30836295 31990027.4 28368407.3 31112611.3 36658602 21468837.7 31457148.1 31537699.3 24499837.6 27672533.9 25371592.1 33769094.9 35447027.8 34058446.1 34689914.2 23380520.2 30168086.9 14748868.6 12048678.2 33628930.2 26349140.6 24730812.5 32362201 19731246.1 31764734.2 24721509.5 22596827.8 25948276.9 22309611.8 25685709.1 25762891 24686667.4 22918952.4 28241396.2 19104845.3 21337265 25945283.7 25312865.4 21992102.6 23705759.8 8954445.7 8905393.3 7187591.2 5551265.1 7908978.7 8122591.9 27817686.1 21898466.9 25646905.5 34754945.7 26236557 26516506.2 29899052.1 32523641.7 26907074.4 33179918.9 26000955.7 25707465.8 25316544.9 26746623.2 28817065.8 28202470.9 29237583.2 30009385.7 32355036.4 28645441.8 7500975.7 24058854.5 24731380 28510468 22914528.4 25879392.2 27094643.1 25941786.2 22721136.9 25292762.9 28431829.3 28692706.9 25547149.2 35111685.2 0 28417688.4 24913707.2 25091567.5 21414063.6 27397245.6 26432691.4 28894299.5 28231945.4 9646689.3 7817112.7 4976912.3 5757346.8 16243370.8 8514451.6 24600148.8 26733296.6 14027955.8 30124268.9 24813492 25670721.8 21601608.4 27396177.6 24750662.6 22252787.1 24483494.9 31188518.2 29386728.5 23240256.3 22092053.6 23401886.7 26260758.1 24714620.1 26925378.3 26084153.7 27081893.4 9246563.4 5148606.6 29918101.5 25894611.4 35725662.3 28270531.1 27501696.3 29365553.6 25454430.9 31438731.9 26861414.9 28667497.9 35503352.9 31115818.2 26958301.9 30458148.8 27967727.8 23907783.7 28372015.4 28249612.3 31858925.9 28426503.6 24686332.5 9784026.6 9951806.7 5452493.7 7220168.6 8633770.6 7779924.3 30354666.7 25901129.8 28772269.5 33728222.5 23910908.8 32398587.8 28122548.5 26024125.7 25299997.4 23218997.1 18820599.6 35051573.7 24197234.7 30050101.8 25140291.9 27210719.4 22614985.3 27350469.2 26084040.1 26824951.8 10429407.6 8964852.1 29588429.5 24432817.9 28746617.6 28045131.7 28887754.2 34818594 26861900.2 22914888.4 24237990.7 29227075.1 0 27219175.4 27747062.1 25705157.2 21982597.4 26426934.7 25585946.4 29320726.6 29889149.7 9601332.1 9133480.8 7038975.1 23444090.4 265.035_45.2 C03149;C06620;C09098;C11930;C11931;C17139 N-Phosphotaurocyamine;Taurocyamine phosphate;N(omega)-Phosphotaurocyamine;dTDP-34-dioxo-26-dideoxy-D-glucose;dTDP-34-didehydro-26-dideoxy-alpha-D-glucose;Canthin-6-one;6H-Indolo(321-de)(15)naphthyridin-6-one;dTDP-26-dideoxy-D-glycero-hex-2-enos-4-ulose;dTDP-26-dideoxy-L-glycero-hex-2-enos-4-ulose;dTDP-34-dioxo-26-dideoxy-L-glucose M+NH4;M+2H;M+2Na-H;M+2H;M+2H;M+2H Multiple NA;NA;NA;NA;NA;NA 265.035 45.2 4;4;4;4;4;4 265.0571_116.9 1016652.1 0 0 0 0 0 0 0 0 0 0 0 303357.5 0 493411.8 0 1001254.3 0 0 859384.8 0 0 0 0 939463.4 0 0 0 1741519.3 834244.7 861176.5 581277.7 0 556645.2 1220908.5 1024138.1 0 0 0 0 887174.6 1038255.5 259600.8 1198868 1336844.8 959046.7 1766513.3 2078794.1 0 0 1284537.1 0 0 0 927359 890569.4 564988.9 1127024.2 970008.7 367463 1040100.9 604855.4 1241858.8 836817 725442 1529097.5 1316189.7 1437032.4 1073409.1 462666 725086.9 681485.2 1212237.8 1135952.5 0 0 708583 399807.9 1408170.6 1079051.1 1509482 683461.2 563070.3 839179.6 734638.3 1338404.8 984119.5 1605889.6 436158.4 921689.4 855270.1 896153.3 1251985.1 582387.8 1017077.1 1028241.4 424875.7 3998660 0 0 0 0 0 726263.8 1000023.8 1580111.9 703419.1 198217.7 596442.2 1925834.9 1133289.9 1563580.5 2090380.1 1150950.3 2366906 1422514.6 1019933.3 1198254.3 1341481.8 1367533.2 865648.8 151090.4 1072708.3 0 962027.9 1030197.1 1122108.5 428146.7 519525.6 1075745.3 783564.8 810424.4 524249.6 1289496.2 971998 625460 312163.8 0 470304.4 1193830.5 538702.9 426261.8 276415.6 525917.1 373634.8 1904033.4 0 0 0 291285.5 0 0 0 0 1745503.9 0 1042940.5 642425.9 1141008 613915 1359871.2 0 1706445.1 1310833.3 0 865794.4 195456.5 496392.5 0 1040889.4 1559775.8 1019411.1 1076321.1 0 0 1435158 786910 0 0 1440523.3 1317684.2 0 0 1129528.3 1103267.6 604586.2 0 1033315 874646.2 1090800.8 311383.6 1228725.1 2046588.9 0 711144.8 285075.4 0 0 0 0 0 0 1115802.4 2246355.6 890977 548085.5 2503950.2 1299159.4 1028137.4 1403113.1 1617477.3 1117832.3 2531765.2 1417327.1 1012648.8 1589058.5 1236422.2 810756.5 787967.2 408882.5 1132915.3 860599.1 0 0 711129.3 226706.7 1700529.3 202707.5 1306168.8 318840.3 249586.7 595463 414786.9 382291.8 0 811701.1 0 0 975002.2 1281836 861064.1 806311.2 729786.5 0 0 0 1131825.4 265.0571_116.9 C00018;C03366;C03828;C03980;C05513;C08108;C11631;C13698;C16743;C18536;C19378 Pyridoxal phosphate;Pyridoxal 5-phosphate;Pyridoxal 5-phosphate;PLP;5-Phosphonooxy-L-lysine;O-Phosphohydroxy-L-lysine;(5R)-5-Phosphonooxy-L-lysine;2-Deoxystreptamine phospahte;2-Deoxystreptamine 4-phosphate;Urate-3-ribonucleoside;Uric acid ribonucleoside;Cefuroxime sodium;9-Riburonosylhypoxanthine;Niflumic acid;NFA;Phosphoallohydroxy-L-lysine;Benzobicyclon;Cyclamate;Sodium cyclamate M+NH4;M+Na;M+Na;M+Na;M+H-2H2O;M+2ACN+2H;M+H-H2O;M+H-H2O;M+Na;M+2ACN+2H;M+ACN+Na Multiple InChIKey=NGVDGCNFYWLIFO-UHFFFAOYSA-N;WLPXLNNUXMDSPG-UHNVWZDZSA-N;NA;NA;InChIKey=MFGPUMDDJCTHOI-UHFFFAOYNA-N;NA;NA;InChIKey=JZFPYUNJRRFVQU-UHFFFAOYSA-N;NA;NA;NA 265.0571 116.9 4;4;4;4;4;4;4;4;4;4;4 265.0571_162.2 1908393.7 0 0 0 0 0 0 0 0 0 0 0 1937177.7 0 768309.1 0 733293.3 0 0 588150.4 0 0 824712 0 969246.9 0 0 0 973826 1262665.3 645795.6 1460577.2 0 831623.8 671300.2 1128431.5 0 0 0 0 1751815.3 1053249.4 877520.7 1856066.3 1285186.9 2097031.3 1687486.8 2088338.8 0 0 1834509 0 0 0 1100599.1 1443890.8 640636.5 992680.4 2847918.3 1201401.9 622566.3 1259296 1684972.3 1238168.8 1266756.4 1358715.6 1112801.8 1717886.5 1811293.2 1721041.8 942486.3 1130236.3 1405020.2 1875107 0 0 1310233.8 1689291.9 1034187 1362659.4 1359689.5 2739023.6 3405277.5 1142244.7 1793492.4 1141488.6 1265558.9 1428310.3 1616261.1 1002286.9 1214483.9 1261398.6 919000 1338159.1 1685206.4 1404794.1 1373200.1 0 0 0 0 0 0 811052.4 1825111 1258360.4 1628402.8 891241.4 2377068.1 2543353 2252859.5 1612761.5 1517002.6 1645757.7 1972056.2 1462223 1097419.4 1306577.6 1097243.4 587239.6 1427899.4 1198178.5 954869.4 0 1398267.5 819804.4 2654748.9 927371 910979.3 897403.9 1325133.6 681959.8 1357119.5 1400228.9 1291598.5 1098102.7 841947.3 0 565606.1 2590802.3 1040499.7 0 1164232.2 1166045.9 682638 1581697.3 0 0 0 976657 0 0 0 0 1518945.2 0 1685705.8 1416434.1 920269.1 2381567.3 2461735 0 1936437.2 425639.1 0 1348117.4 1006083.7 1386941.9 0 994597.5 1088797.6 587811.8 857533.7 0 0 1011864.8 1099496.8 992209 0 1624883.1 1959911.1 0 0 1719890.6 983920.9 1483763.4 0 1196665.4 1521934.6 1308937.6 1022816.9 1934433.2 887980.4 0 1056100.6 2385022.5 0 0 0 0 0 0 1172126.1 1960714.3 1423380.8 816188.4 2996711.1 1368849.2 1200469 1559003.4 1795620.8 1816246.3 2631855.9 1595544.5 1509287.6 1748796.5 1419517.5 1176698.4 1147938.7 1287161.9 1400142.9 963913 0 0 1348245.9 1437861.6 2712951.2 1155935.7 1314293.3 1049179.8 1059155.6 767355.4 1588019.2 0 0 410726.9 0 0 997671 1040992.2 1112604 879270.3 1155453.2 0 0 0 1243385.3 265.0571_162.2 C00018;C03366;C03828;C03980;C05513;C08108;C11631;C13698;C16743;C18536;C19378 Pyridoxal phosphate;Pyridoxal 5-phosphate;Pyridoxal 5-phosphate;PLP;5-Phosphonooxy-L-lysine;O-Phosphohydroxy-L-lysine;(5R)-5-Phosphonooxy-L-lysine;2-Deoxystreptamine phospahte;2-Deoxystreptamine 4-phosphate;Urate-3-ribonucleoside;Uric acid ribonucleoside;Cefuroxime sodium;9-Riburonosylhypoxanthine;Niflumic acid;NFA;Phosphoallohydroxy-L-lysine;Benzobicyclon;Cyclamate;Sodium cyclamate M+NH4;M+Na;M+Na;M+Na;M+H-2H2O;M+2ACN+2H;M+H-H2O;M+H-H2O;M+Na;M+2ACN+2H;M+ACN+Na Multiple InChIKey=NGVDGCNFYWLIFO-UHFFFAOYSA-N;WLPXLNNUXMDSPG-UHNVWZDZSA-N;NA;NA;InChIKey=MFGPUMDDJCTHOI-UHFFFAOYNA-N;NA;NA;InChIKey=JZFPYUNJRRFVQU-UHFFFAOYSA-N;NA;NA;NA 265.0571 162.2 4;4;4;4;4;4;4;4;4;4;4 265.0812_46.1 20396191.6 3911230.8 805238.3 4676553.7 9575566.3 15066764.5 3375600.1 10153504.8 20116321.3 13368830 1197800.5 4591652.8 8225293.8 14177059.7 8297968.9 1351095.2 10906212.5 7374665 22950854.2 3295839.8 9435263.7 21268805.5 5352162.4 3120845.1 12444332.4 194690.7 556594.1 24596281.8 20195516.9 9764594.4 9624731.1 7439674.2 5125879.3 6822181.4 65504259.8 1051961.7 12970983.1 12518916.4 5598104.3 4400237.7 8806454.7 15960208.3 11948373.1 9953701.9 5789676.5 14010564.8 0 8222483.1 0 414994.6 294679.2 24641875.4 10616784.4 13009528.5 3666979.6 9299380.3 12191308.8 10044140.2 12356765.3 10437959.9 15820801.2 10907086.4 13899718.2 7538470.9 14411105 16077125.8 13552656.6 11670194 9414155.4 17186546.4 5545398.8 6831727.3 11420917.6 1241930.4 4258477.2 10902470.4 6572291.8 16504995.2 11647406.3 2666038 2501193.4 3803488.9 59800397.8 0 5653812.7 5122492.4 8319964.4 4872799 13988464.1 4074356.1 9295193.5 3327335.5 1112689 11586624.6 5969789.8 11045631.7 3370510.9 0 0 2448877.3 6321244 4472112.9 7203201 6772424.3 7395832.9 5597355.4 11571540 7441212.3 13492818.3 16870182.5 14058804.9 12009370.4 9792548.4 14941134.2 8369868.8 9790381.8 5071546.2 10048327.8 10605678.7 7350105.8 9146339.2 9462334.7 6061787.8 5094169 8577539.9 4782193.6 83833722.9 7415872.1 5102603.4 10688072 6571021.6 7637608.2 16636176.3 14781480 7051707.5 5782060.3 9785742.9 0 6461436.9 6961800.4 10359443.1 12610252.3 6085929.5 12435414.4 6621599.8 6406425 9016562.9 7462626.5 10418946.8 8959649.7 2753089 392419.6 18831715.4 6346134.8 38895516.9 10883238.4 4530136.6 6855026.5 8798689 13378019.1 39212887.1 12865839.7 6226503.1 3830326.9 11811904.1 56612743.8 8246859.6 8251422.7 3553739.9 11634437.7 5854739.4 14386827.6 20556930.4 20717026.9 76122.7 2597878.8 952883.4 1497194.2 9840787.6 6562579.7 4560063.3 3525749 2247828 2077607.7 15493896.1 3089199.5 9878856.5 4612329.1 6354243.4 6558498.1 7263401.2 2690062.1 2730150.9 13535127.8 17323273.6 13869246.8 7882993.9 7865931.8 1494268.6 4593940.2 0 0 11881820.2 35957280.5 6644944.2 7825685.8 26457069.7 10451573.5 6498938.6 10551020.8 0 5864536.6 37033864.7 6161794.4 2101272.1 10715369.7 8862858.4 9115909.8 1882694.8 2584527.9 6719512.9 23195267.8 895820.6 810474.3 12107040.7 15070518.4 29531552.7 5695136.2 5714010.2 4229973.5 21207606.1 5031491.5 4148952.7 4496978.2 0 6806118.4 6119903.5 13559131.6 11783893.5 16494296.5 8925350 33533518.4 1056176.6 0 0 0 686962.4 265.0812_46.1 C00214;C01249;C02555;C03147;C05645;C05652;C06997;C09641;C10257;C10261;C10337;C10366;C10367;C13628;C14131;C15974;C15978;C18429;C19119;C19431;C19686;C20154 Thymidine;Deoxythymidine;78-Dihydro-78-dihydroxykynurenate;Luciferyl sulfate;N-Malonylanthranilate;4-(2-Amino-3-hydroxyphenyl)-24-dioxobutanoate;4-(2-Amino-5-hydroxyphenyl)-24-dioxobutanoate;Fenoprofen;74-Dihydroxyflavan;47-Dihydroxy-2-methoxy-910-dihydrophenanthrene;Hircinol;Dunnione;Lapachol;beta-Lapachone;45-Bisphenol-o-quinone;BPAquinone;Equol;3-Methyl-1-hydroxybutyl-ThPP;3-Methyl-1-hydroxybutyl-TPP;2-Methyl-1-hydroxybutyl-ThPP;2-Methyl-1-hydroxybutyl-TPP;Flucetosulfuron;Dinoseb acetate;HC Yellow No 4;2-2-(2-Hydroxyethoxy)-4-nitrophenylamino-ethanol;3-(1-Carboxyvinyloxy)anthranilate;2-Amino-3-(1-carboxyethenyl)oxybenzoate;3-Methoxy-45-dihydroxy-trans-stilbene M+Na;M+ACN+H;M+ACN+2H;M+ACN+H;M+ACN+H;M+ACN+H;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+H+NH4;M+H+NH4;M+ACN+2H;M+H-H2O;M+Na;M+ACN+H;M+Na Multiple InChIKey=IQFYYKKMVGJFEH-XLPZGREQSA-N;NA;NA;InChIKey=ZDSSCYCDBASEJQ-UHFFFAOYSA-N;InChIKey=YCJNYHCCOXVYAF-UHFFFAOYSA-N;NA;InChIKey=RDJGLLICXDHJDY-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;InChIKey=ADFCQWZHKCXPAJ-GFCCVEGCSA-N;InChIKey=OZAWOYZVNPQFFO-UHFFFAOYSA-O;InChIKey=CUBSXOWPMAOFDG-MYHCZTBNSA-O;NA;InChIKey=RDJTWDKSYLLHRW-UHFFFAOYNA-N;NA;NA;NA 265.0812 46.1 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 265.1155_24.5 32348382.3 23993768.2 19101732 25962038.4 28875766.1 35372179.7 18904457.7 4213592.2 0 14734553.3 0 20963237 40933328.6 37302155.1 7984201.8 27852534 22622834.6 31473761.7 36141857.6 11314519.6 52228513.3 23108833.7 21796056.6 37862892 45860635.4 21767561.6 23865114.8 38793552.3 18784532.9 4905729.3 31836135.8 11936719.8 12336181.8 32593167.6 82197925.8 9000968.4 40232399.8 41465196.6 75284001.2 36801208.3 0 23537708.6 2995678.7 12063484.5 16477757.3 25152117.4 31840053.8 70277816.5 20992682 17683854.3 18418015.7 36548919.3 39689986.8 42320711.4 39679130.1 23148105.8 0 359116.7 17184837.1 30070505.9 15355697.6 45847319.4 26194673.8 39973715.9 17611484.6 190467.3 9862040.2 0 16693798.6 47629100.8 37566718 45122187.9 28997181.8 9076583.2 34347207 31376243.9 47407067.7 32392581.9 17931428.2 49803859.6 2443019 46200790.2 48561235.5 36191406.7 7221542 2421645.8 3741716 26423402.7 25906773.9 30051997.3 58296581.8 1231240.6 47967796.5 9398980.1 41519018.7 14737632.3 0 22588049.9 26596758 24209405.3 25408406.5 24825290.2 25323422.8 76182294.8 50614763.6 44599109.8 71556981.9 32080088.7 15793988.8 43831946.1 27688529.7 25247172.4 29466887 551400.8 15026088.9 18093588.8 51797737 8444657.6 30201249.5 13829799 9611992.5 14263128.2 53104238.6 23111082.1 31289410.8 12597813.9 8195519.3 31443537.6 6830807.6 27469154.7 9397721.8 18333243.3 12580229.2 22941035.3 15314569.8 18937474.8 53041459.9 0 13803540.9 18335933.5 20277339.4 17738030 10453736 1828214.3 18565608.8 17931238.2 43858642.6 49551108.1 47198979.8 26424150.6 105855405.4 10424413.5 929916.5 41207389.6 28166540.2 42619205.7 3279759 10105822.4 9925133.3 29483118.9 16575374.6 28495698.5 13363425.5 53968136.3 53539881.9 71833133.6 20259592.1 49831443.1 22482502.5 3543415.3 49866065.7 22465781.6 14249804.4 43083577.7 10100987.8 26173442 14855643.5 23620792.8 20366176.5 28746311.9 37852483.7 34260208.9 49683297.9 28121454.3 21861777.6 18904940.4 11750583.9 19166469.8 21183963.3 43189143.5 17847637.8 12417925.8 3394639.6 25462895.6 10409588.4 23099777.1 35356231.2 12918679 18391768.4 20949644.3 20175089.6 21914718.9 6708104.9 14770042.4 73695121.1 7033235.9 88337209.6 23669758.9 18127635.7 28296635.5 39209024.5 46379014.9 46743816.3 13742616.1 31323864.5 24848441.2 18316698.3 52191846.7 24806020.8 85218674.7 18089191.5 86481573.5 20484919 20565669.1 13175600.7 29207294 11610851.3 28621504.2 26920015.3 21068821.1 56941432 17118787.7 21396054.8 29232016.9 9658819.4 21102152.8 33583654.9 31773317.1 30712459.3 23938579 17714342.1 18820078.1 15525037.8 16400964 15984667.2 16909656.7 26289241.4 265.1155_24.5 C17967 Bluensidine M+H Unique NA 265.1155 24.5 3 265.1538_32.1 0 7984798.8 5520590.8 5430768.5 1088582.8 1393089.1 1394275.7 1654651.3 2671891 1357241.9 1441682.3 2643160.7 2518098.7 926142.8 1639634.2 1140736.4 1694279.3 1366507.5 16773385.1 1821118.6 1208904.3 1434232.4 0 1675275 1164478.6 7427344.3 5000102.7 8857935.7 1416580.1 1227258.5 1877875.1 3096616 1916042.2 1737791.2 4034419.3 1378783 2151124.5 0 1507655.9 2037039.9 1116458.1 1985052.1 2375166.9 1705235.9 1255585.9 4743948.9 998235 2212463.4 5705188.2 2526995.8 5728643.4 11038795.3 5720117.4 7768039.1 0 3046093.2 1548983.4 4315132.3 0 2349420.3 5143939.1 2808835.7 3230881.9 1296242.6 1106064.2 798373.1 3926536.5 19912.4 635760 1694047.5 1181988.4 0 3392871.5 496905.1 2665430.9 5551634.2 0 1862060.2 0 0 2411752.2 2223078.5 0 1078256.3 1308912.3 2347624.6 514665.1 613363.7 0 1050599.1 0 1530444.9 0 271491.5 0 304378.4 255903.3 5823824.5 8064311.2 8679248 10147808.7 5904254.6 6255904.1 1809104.3 0 989137.9 0 715417.6 0 2059127 0 1288910.5 952713.6 1581329.9 1097211 744491.4 8894596.8 849117.4 906523.8 1318222.3 353496.8 2235561.6 2484789.2 5937439.6 0 5295156.8 3568473.1 1772675.6 769500.4 0 1279884.1 2486673.2 2389138.5 1338151.7 663740.4 1111929.3 0 0 571532.7 465488.5 9068316.9 0 1227981.1 1626258.2 3859610.5 2018512.6 4293999.8 4594588.4 7592051.8 6940796.4 5424757.4 3428986.7 1525675.9 2087253.7 0 1555597.7 1128958.8 1054847.7 1239302.2 0 0 1966804.9 2901370.9 1781471.8 2526335 0 0 1344268.4 2286662.1 1606260.8 0 2216527.2 0 3031270.3 4058090.9 1812895.5 11348202.5 0 2356556.7 0 0 0 0 3908130.4 1578683.7 2137401.5 0 2641380 0 1027209.4 2812446.7 1729860 1533169.3 2233348.8 1998239.6 0 4157360.6 15671542.4 6609786.9 6856976.8 5890869.4 4635147.5 0 0 5489820.2 0 0 1139220.3 0 0 0 5466198 4184739.4 674993.5 0 0 1533022.9 0 0 0 0 4891999.4 4624778 6119795.4 2508207.9 0 0 0 861428.5 0 0 0 0 0 0 0 0 0 1381410.8 1080440.5 839993.1 0 0 2550343.2 1228584.6 9153215.1 0 265.1538_32.1 C10497 Feruloylputrescine;Subaphyllin M+H Unique InChIKey=SFUVCMKSYKHYLD-ALCCZGGFSA-N 265.1538 32.1 3 265.1647_21.1 0 5380103.8 916300.1 0 0 0 368653.9 0 0 1410186.3 0 1878910.7 0 730281.6 1067515.3 1883233.9 530144 1479115.6 0 1780708.4 1266715.1 981372.3 0 1863702.4 0 0 0 0 1009260.9 0 821242.3 0 0 486072.4 0 697647.9 0 0 0 0 0 3508322.9 3032457.4 0 3673492.6 0 2245822.5 0 0 0 0 0 0 0 0 0 0 0 0 1153147.3 0 0 745656.9 831291.6 0 261486.7 616755.8 980258.7 0 0 1092458.2 289448.2 1433006.8 818286.1 0 0 0 0 0 0 884491.4 0 0 0 1001647.2 315816.2 0 1494368.3 0 249083.4 0 765217.3 248449 0 0 894280.3 244603.9 0 2090343.7 9412766.5 0 0 0 0 0 0 0 327279.5 252490.3 253238.7 918923.6 1072403.6 1084265.4 0 547841 0 0 1861485.1 1253627.4 1080696.1 279347.3 1969584.2 0 2584959.9 0 288560.6 296712.2 1503905.8 261926.7 277983.1 677955.8 267647.3 901761.4 1009180.3 969330.3 1211729.1 2621135.4 255792.9 517658.3 226883.2 3239374.9 563672.5 311028.5 0 0 0 0 0 10494227.5 0 0 0 0 0 0 1159522.7 0 435253.2 0 0 0 0 1244201.4 0 0 0 3791707.6 2045967.7 3413451.7 1146357.3 0 845019.6 0 0 2636748.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 844156.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5547483.6 0 0 0 572241.5 0 0 0 0 0 0 0 0 0 0 498433.1 0 447484.3 0 2062744.9 0 0 0 0 0 0 792140.1 0 0 0 1992534.1 0 0 265.1647_21.1 C03264;C03499;C06103;C07834 D-2-Hydroxyisocaproate;Ethyl (R)-3-hydroxybutanoate;6-Hydroxyhexanoic acid;6-Hydroxyhexanoate;Paraldehyde 2M+H;2M+H;2M+H;2M+H Multiple InChIKey=LVRFTAZAXQPQHI-RXMQYKEDSA-N;NA;InChIKey=IWHLYPDWHHPVAA-UHFFFAOYSA-N;InChIKey=SQYNKIJPMDEDEG-UHFFFAOYSA-N 265.1647 21.1 4;4;4;4 265.1799_17.7 164491.6 444044.9 195342.7 0 0 2059650 91631.4 322506.5 218200.3 1645465.8 2883541.2 52159.1 1243898.3 131375.8 278609.7 594199.3 428320.1 170687.9 901590.3 525069.4 310902.2 177045.2 459146.7 274267.2 140644.3 3993937.4 0 1881954.9 2062506.4 541389.1 65454.4 575586.1 110302.1 381418.4 114492.6 269245.5 932339.7 366365.5 444127.9 1169201.4 3110847.6 129326.1 305200.9 183899 2891691.9 1791146.6 411849.8 252926.3 299411.5 5940212.3 5676692.5 5561851.5 0 0 0 3791734.4 322178.8 0 450568.7 126624.9 219982.5 4798981 0 375836.6 2762194 167453.3 849378.5 289365.4 159638.5 108921.3 585121 157348.8 143697.6 237466.4 0 0 0 423076.9 2448719.5 3150496.9 994459.6 304015.9 0 218489.8 138881.5 1264367.5 651184.5 230846.3 965373.8 210289.5 0 211012.9 143093.9 268131 167322.3 443595.7 1200605.2 0 0 0 8404405.1 0 0 0 1685146.5 857037 448451.1 412411.7 365566.7 351275 429779.8 645076.3 657461.5 1204426.8 488137.8 380332.6 0 346769.1 0 991526.5 682680.6 666759.3 0 0 395367.5 280927.1 390254.3 471767.1 378308.5 0 486433.2 563366.9 895872.6 1368703.1 396094.2 697687.2 370292.6 383144.6 573254.5 507505.6 1480462.2 463841.6 1068781.4 551941.8 453542.8 462738.3 4868594.9 2909052.1 0 0 0 5231948.9 1923733.1 0 1245914.3 2090102.1 983889.5 0 0 336014.9 561421.9 643243.1 0 0 2903337.2 2380061.7 0 0 1882550.7 489136.7 0 13174.2 0 0 0 2277336.4 0 0 241306.9 0 4286706.5 3032890.7 188428.3 1174495.4 0 0 732909 0 40064.4 41332.8 116597.3 299994 0 663934.5 334188.4 2418501.1 0 0 0 0 0 0 456122.5 2002636.1 0 917793.6 0 127802.5 0 0 0 0 1218930.3 714110.9 0 0 0 0 615217.3 0 0 0 0 6598564.1 3633567.1 0 0 377819.2 0 328289.6 0 819421.3 259912.6 921306.7 294429.9 200449.4 0 513242.2 2063563.7 133207.8 492537.7 620399.3 0 0 0 0 0 265.1799_17.7 C09657;C17747 Dehydrojuvabione;(4R)-4-(1R)-15-Dimethyl-3-oxo-4-hexenyl-1-cyclohexene-1-carboxylic acid methyl ester;5-Hydroxy-1-(4-hydroxyphenyl)-3-decanone M+H;M+H Multiple NA;NA 265.1799 17.7 3;3 265.187_90 847913.7 1226215.2 3168089.7 0 169182.4 0 0 0 0 0 0 0 0 0 0 0 1705657.6 0 0 0 128389.1 0 0 0 106505.3 2594978 1877629.6 2906444.8 511623.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 413431.6 0 0 0 0 0 3320905.2 7641556.9 2666267.8 2343502.4 0 0 464104.1 360833.5 0 1091101.4 1791610.4 2026633.2 398572.5 321956.5 1947177.8 1171309.8 680771.3 736934.2 648746.3 874485 1029990.8 673884.9 2600499 1559726.6 1988068.2 1388274.4 310034.4 4247335.1 1021562.3 2073042.8 1116544.5 3252460.7 2158614 0 566393.9 463142.2 351790.9 598840.2 936471 0 789148.8 552696.8 1840815.9 284905.8 0 411982 1010072.3 517786.2 568756.4 4777660.8 4344476.5 908238.6 821168.2 0 1083871.2 846394.6 1077018.7 960351.8 853337.1 2105149.9 869920.1 1138525.3 825818.3 1713105.2 1238345.1 1899745.4 949059.7 0 578107.4 764982 595181.1 0 572858.6 648587.5 0 1139970.2 3083706.7 692653.3 559715 997325.5 597134.1 1133553.6 0 962654.3 732855.8 835156.7 699416.7 0 740709.5 884972.4 0 2084313.1 904163.4 0 0 2118719.9 1755048.6 1855455.3 9156523.8 3516381.3 0 0 445576.1 0 1344033.8 0 0 0 0 0 0 773882.9 0 0 0 1379550.7 0 0 0 6587898.2 0 729347.5 0 2185641.4 0 0 0 1320540.3 0 1563412.4 0 0 0 0 0 0 0 0 631610.8 1522570.8 0 582561.5 0 1010781.3 627175.3 943058.8 0 0 2857540.3 5164467.9 0 0 987883 0 680935.8 711882.9 4258577.9 592959.9 0 0 2527268.2 2121761.6 940825.6 897907.5 1031168.6 974254.1 603653.7 275099.9 725894.1 0 2638436 2189754 770962.1 706188.8 0 1720191 0 530522.6 0 1108372.7 0 2798215.3 0 0 0 0 0 1159540.2 0 0 315699.8 0 722794.7 0 0 1082604.3 0 265.187_90 C00077;C00515;C01602;C03943 L-Ornithine;(S)-25-Diaminovaleric acid;(S)-25-Diaminopentanoic acid;(S)-25-Diaminopentanoate;D-Ornithine;Ornithine;25-Diaminovaleric acid;25-Diaminopentanoic acid;25-Diaminopentanoate;(2R4S)-24-Diaminopentanoate;D-threo-24-Diaminopentanoate;24-Diaminopentanoate 2M+H;2M+H;2M+H;2M+H Multiple InChIKey=AHLPHDHHMVZTML-BYPYZUCNSA-N;InChIKey=AHLPHDHHMVZTML-SCSAIBSYSA-N;InChIKey=AHLPHDHHMVZTML-UHFFFAOYNA-N;NA 265.187 90 2;2;2;2 265.2162_23.2 0 0 82636.2 2246700.6 1620964.7 3923257.5 2647398.6 2871724.6 3132207.6 3980886.6 2176900.6 2573037.3 284991 201338.8 417492.3 1238341.3 623988.1 493503.9 2325868.5 1615462.7 978854.4 1415672.6 2796094.9 2337434.9 674629.7 0 0 143143.7 1574919.9 1577816.7 886985.7 2990287.8 2363148.1 806301.5 183543.3 1571634.1 1321466.9 1368036.5 1043345.4 826404.7 762726.7 2807422.4 2662702 418280.9 3770829 4019796.7 2128665.7 1351675.7 17046.2 0 0 3241709.7 306331.2 0 556368.6 1537478.9 1398100.1 861344.9 650626.5 993566.4 413593.8 2296368.5 1397548.1 1026702.3 416454.9 2202085.6 2523193.8 886126.6 1821328.2 1739908.6 2325982.4 751155 1901953.2 1318599.4 274597.2 0 0 2088313.4 2084138.8 1637909.5 461506.3 1782556.9 420809.7 1590856 5228644.2 2828714.4 5309765.5 562395.4 1260404 497627.8 1173703.8 1249595.1 828766.7 761342.3 1845053.4 2260223.9 4786515.2 296054.9 0 394787.6 382007.6 7474.4 0 1952721.5 1785472.2 992004.5 1878169.8 366150.2 2046727.9 1723720 805880.3 790318.5 2124016 2002292.5 3234426.5 852942.4 3722134.1 538511.4 981636.9 3094315.3 158687.9 1466233.5 2255924.9 666293.8 1075180.7 1512931.9 1960574.8 1201996.2 2038306.2 1832197.1 148910 5272472.4 1041122.3 2097112.1 371182.7 2669651.7 313143.9 93828.2 3286846.4 1522812.2 2582337.7 1320793.4 1168324.7 152667.1 3740070.3 1388317.5 112472.2 0 3789600.4 0 275777.1 380467.3 1776493.9 904064.2 1604799.1 724752.2 1356436.1 1059053.7 1368825.9 412407.4 2025289.8 3638026.9 796111.3 1849959.8 586496.1 1067600.5 3326170.4 2089578.4 4814046.3 818307.2 878455 1858084.3 519042.1 332879.4 337140.7 1919613.5 3425817 297918.2 2093217.4 1339760.2 5583579.8 879236.8 1096176.1 821441.4 1080748.3 456619.1 1306130.5 2018154.2 310188.7 1334386.3 3502466.6 1136616.7 2855786.9 1591897.8 1751524.7 1693839.2 352569.4 0 602611 109956.6 87620.5 0 1850700 4589041 2858858.9 1465309.8 1270098.8 1396025.8 1452100.8 901303.4 1712245.8 2210261.8 3229739.3 1336658.6 1072593.4 1155025.6 3483357.6 253084.9 674816.8 2353101.3 3293648.4 2092516.4 120401.9 58706.6 4619285.1 1068293.8 3031574.7 2385048.4 1649951.4 1750846.3 1424217.5 2112290.8 244933.4 1125947.9 1489793.3 738820.2 2216676.8 1086244.2 824565.4 3007289.4 410018 2784409.3 941814.1 302634.2 0 108257.3 479709.3 265.2162_23.2 C16344 Heptadecatrienoic acid;(8Z11Z14Z)-81114-Heptadecatrienoic acid M+H Unique NA 265.2162 23.2 3 265.2527_24.5 5765973.5 16191973.8 0 0 7336302.9 6346949 4416203.8 6233478.4 8150085.5 11684364.6 6243527.6 7062309.6 6651444.6 5081860.2 5317581.4 7105402.6 5307084.4 10230277.8 8493866.5 13655875.9 16102261.8 8183755.2 3326970.3 6095782.7 8914509.2 0 0 8728454.5 8632022.2 6347111.9 9725991.5 7389716.5 8799029.3 11900025.6 6219775.5 6549175.1 7870705 8330964.9 4989154.7 9343650 3240492.9 8071674.9 11376168.3 10147665.4 9599219.8 5573165 9039869.8 5808759.4 0 0 20646781.9 17142133.6 0 23703.6 7211544.6 5008358.3 10355680.2 9639859.5 5576535.9 8753002.8 7648254.4 9441420.3 5060613.1 7252720 6982055.3 10373650.7 3772631 5694942.9 8270132.5 11254962.3 9466539.4 9552896.5 5299732.5 7956879.6 0 0 3808063.6 5761245.5 10421983.3 11178163.1 7214717.3 7350694.7 7786515.6 6719409.3 5408907.7 3771815.1 7196666 6286719.7 8864972.1 8103165.6 4974665.4 7546123.2 7028000 6459611.1 7211263.2 9674151.3 12225813.1 0 0 22767150.4 31341182.4 2094307 2115677.5 5233884.6 13843457.3 8608057.2 6967320.7 7794586.9 9016477 8859047.1 5195732.9 6163872.8 7193160.3 6468216.5 8856133.4 5384228.7 7526912.3 5841100.4 9386945.6 6789409.5 4390796.4 7475854.7 10378735.5 2405161.9 7087889.5 17833832 5684940.1 6075442.6 6576016.3 6317465.7 5077362 10008067.7 6316434.9 7366267.6 7619270.3 7329559 6412739.9 2876077.3 6243021.6 8173740 5296423.2 7523426.6 4760588.6 4258479 6544359.1 13424371.2 2306672.5 2345327.2 13861671 18567845.8 0 0 7460080.5 4331793.3 5696207 5682832.1 8018125.3 5932289.1 6173980.3 10567685 6016692.6 5632098.5 6375516.2 12470701.4 5874701 8977597.3 9729124.6 9994367.9 10446739.1 6241657 8243047.8 5326006.3 4456050.6 117650.6 63705 5146217.6 11936463.4 6311296 11331566.6 6898531.3 9884047.3 5503770.3 6600255.4 9084522.2 10041845.8 8014963.7 6693543.9 5611486.7 4572059.2 8120835.2 3948658.8 7409310.7 9930773.3 10091351.2 12304088.2 5237799 0 0 23102472.2 21773730.9 386104.1 415875.7 8070781.2 8084962.6 6006243.1 7729430.7 6677763.4 5501443.8 4327447.5 6835705.7 8322434.6 9068176.7 5655766.4 6191312.1 8105950.7 5934596.3 10644471.8 6506944.4 7949128.4 5482501.2 9200778.8 7406069.1 321234.4 360712.8 6855133.2 9453084.9 5681912.9 6661453.9 8916527.4 11454932.3 9335890.1 10682634.2 6063367 7261949.1 2340439.7 6756022.8 3352264.4 10944829.8 6551038.1 7903572.4 4783982.8 9113552.8 5397219 0 302450.2 23543406.6 9596478 265.2527_24.5 C00823;C03042;C03045;C03195 1-Hexadecanol;Hexadecanol;Cetyl alcohol;Palmityl alcohol;16-Hexadecanol;(R)-2-Hydroxystearate;(S)-2-Hydroxystearate;(R)-10-Hydroxystearate M+Na;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple InChIKey=BXWNKGSJHAJOGX-UHFFFAOYSA-N;NA;NA;NA 265.2527 24.5 1;4;4;4 265.9549_64.3 494924.8 3332307.9 3303872.1 2734273.9 1833882.2 826200.9 331959 1114141.6 1483325.3 1420735.5 1537522.7 1195646.3 1119146.7 708305.9 1456091.1 1669214.9 1105724.9 1126179 906522.2 494683.2 888147.2 664104.9 2737028.3 670243.1 1770779.9 2108649.9 2061398.5 1606507.9 1120037.3 70819.1 907430.5 331148.6 607640.6 307566.1 1346918.3 69094.2 305221.1 15330.7 1090138.9 780427.2 0 1259102.3 296301.5 1131661.1 1099647.6 2029009 1098824 1113358.6 2646020 2019582 2225919.1 1825979.6 1001153.6 1551388.4 705751.8 196310.3 1374871.4 1539978.2 202240.2 252765.9 1036367.4 3045408.6 1994817.9 451869.7 966517.3 1313781.7 1186945.7 910131.1 244159.8 321728.2 419398.3 328608.1 602286.6 3134104.4 1173595.8 1075573.7 1587892.8 4287511.9 2168909.5 1859124.4 1090623.2 1234305.8 2434240 1144733.7 596445.5 1307802.9 2388120.7 1311903 1169309.8 824933.1 938555.6 633075.9 1198104.7 0 402835.8 1011521.6 591808.2 1664660.4 1171843.7 1431923.5 1995297.6 1219699.1 1752469.9 1527667.2 1276652.6 1125377.4 778395.2 1536050.4 738356.6 373110.8 1808550.3 1971100.5 1195190.4 815447.7 91525.8 957077.1 732983.2 1221891 1865496 1304577.8 580962.3 603896.3 1981850.1 889178.3 800367.1 1665006 1509882.8 511260.7 0 615962.1 1515750.9 1145722.6 1581901.1 1305500 1101756.3 0 888074 0 3017017 1091921.1 1567860.8 368927.9 1246709.4 1163690.6 838170.2 1103093.2 2069458.1 2075929.8 4162983.9 1590279.6 944738.8 237351.2 671356.9 353035.2 0 200050.4 3263571.6 867082.6 1488917.9 743633.6 1333164.1 785284.6 665039.4 665248.6 860159.5 1009561.6 2765650.1 426419.3 2815302.5 667501.5 2268504.7 664416.4 2133523.4 1292162.2 486354.4 1063506.1 1615179.7 1045653.5 848430.4 1363961.8 3852700.1 776048.9 593415.3 530827.1 2035444.2 1189271.2 1137996.8 1047590.1 1119213.1 1065441.6 639432.7 1521803.1 1595337.8 3345450.9 694430.8 527397.9 1841511.5 1608812.6 1308181.1 1449972.2 1274183 1171713.3 771078.2 3453331.6 1387871.1 2532105.8 1248697.6 1275196.3 877353.2 693565.1 1332587.2 1884072.8 1033076.8 4473588.2 846133.6 616214.2 933107.8 996610.7 1007180.3 971280.3 805644.3 1206258.4 1007728.8 1483116.8 809240.5 930056 773413.3 905762.3 1891315.8 824984.9 1108407 1392362.5 870840.4 617018.4 0 1365849 782749.1 818727.3 545259 841284.5 4679504.5 1322809.5 850094.2 1062375.8 1132129.6 1506321.2 0 265.9549_64.3 C18767 236-TBA;236-Trichlorobenzoic acid M+ACN+H Unique NA 265.9549 64.3 4 266.0124_204.3 0 0 0 0 579174.4 0 0 0 0 0 0 0 0 0 0 398246.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 56635.5 0 0 0 0 0 0 0 0 607560.6 0 0 609815.3 842379.2 586038 877119.6 556798.1 0 0 0 0 0 0 395195 694890 373140.4 240507 1043455.1 0 708296.6 0 648115.8 462757.3 1003493.6 622752.3 769977 271711.9 1022357.3 681311.5 0 485787.9 565465.9 617727.2 0 0 744577.4 959432.4 323740.6 709953.2 0 1070065.6 948911.3 373390.7 253187.5 238785.5 298245.5 0 204155.2 0 146536.2 0 217749.3 328622.7 133816.2 394546.4 278094.2 0 0 0 0 0 0 0 517363.5 522020.4 421116.8 0 452884.9 508464.2 0 428378.7 0 0 0 0 0 0 0 505126.8 0 0 0 0 1785571.9 0 0 0 0 0 0 0 0 0 554480.6 0 0 0 0 409962.8 0 0 0 369080 393132.7 1430650.1 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 759953.3 0 0 0 0 407234 0 0 0 0 533898.9 0 0 0 240532.4 0 0 0 0 0 0 0 0 360490.3 0 530720.1 697746.2 0 577919.2 516718.3 0 0 672316 0 714560 39747.5 479104.1 0 183498.1 0 0 617303.6 568029.4 0 0 374854.4 0 0 0 0 0 0 0 0 0 0 0 0 704308.5 0 374017.7 0 0 0 0 0 0 0 266.0124_204.3 C08460;C10986;C15249 alpha-Terthienyl;Terthiophene;Procymidone;2-(35-Dichlorophenylcarbamoyl)-12-dimethylcyclopropane-1-carboxylic acid M+NH4;M+H-H2O;M+H-2H2O Multiple NA;NA;NA 266.0124 204.3 4;4;4 266.0161_98.9 2238878.9 17530384.7 11095314.6 11518048.6 1753001.1 637482.2 1411100 853894.7 1371974.8 779169.4 1127620 915593 0 1679182.5 1062517.2 845190.9 457385.7 1456591.6 626238.4 830655 876709.7 1041244.8 117404.3 702462.8 334843.9 16103785.4 15682638.6 47813.5 1358839.7 176867.8 816433.4 0 1328642.3 3528382.6 3707763.3 1102262.3 1492280.1 744325.6 1162993.4 319726.4 853116.5 1618542.2 996269 717640.3 2309849.5 1861006.3 2141019.4 797984 6755787 6423088.2 28071319.4 27289214.5 21764324.5 20309722.1 880853.8 828705.5 1425910.2 1598873.5 770258.5 930996.7 1440324.3 896050.4 1316014.8 1120769.7 1993086.8 1184987.8 789874.5 744154.1 875313 1538434 596825.4 862128.9 1247362 1183896.7 17473110.4 15727719 950005.8 1953142.8 1249708 1256594.2 1015774.5 1937236.2 2248364.1 1633159.8 912462.5 1143282.8 900800.7 989414.8 1042100.6 547335 902621.3 686394.4 551702.2 483880.6 1285142.6 1303338.6 932300.6 7506457.6 7038843.5 17688722.9 24105457.6 10668066.3 9652741.8 994130.1 939520.2 877364.1 991567.1 1033736.7 716009.1 1472823 1341017.2 1836671.5 1500628.3 1173911.8 1372835.8 1044205.4 811184.8 555630.6 886098.1 625232.4 980756.9 1760823.9 709404.7 8399466.3 1291246.7 1016943.5 3451051.8 1198442.3 989734 1136017.3 389258 0 908308.7 1176448 304281.6 437972.3 524187.8 2517536 0 1340629.2 1014103.5 844511.1 1381665 698089.4 1472312.1 1854504.9 17757758.7 12954394.7 30224083.5 9547451.2 23803548.7 25934.4 835590 0 254396.8 0 0 949769.2 342267.3 0 485034.8 1346031.4 0 0 0 2263326.4 858398.7 0 1314388.7 1550364.7 1076122.1 1514974.1 1099428.1 21771992.5 1021479.4 712357.6 1452125.6 1689654.8 2317653.4 2182342.7 2854566.6 1630561.9 528756.3 972544.2 1107200 888594.8 1599974.6 769091.1 2198755.5 647639.8 1121101.7 1177471.5 1696589.5 1676472.5 1131520.7 825601.1 10111949.2 2940822.1 22899450.9 27217305.7 10735171.5 9298530.5 1368165.5 0 1843114.4 1948991.6 1195135 2017656.5 1310788.2 1086024.2 1464363.7 1566645.2 0 1190701.6 1326453.4 1338834.2 524078.9 1650314.1 440072.4 1635588.7 513966.7 992870.2 21886027.3 18313596.5 1447620.6 836590.2 1414464.2 1414944.8 846941.1 829544.7 1185463.5 0 461868.8 937688 518203.2 414832.2 930073.2 2150841.7 761992.4 177326.4 205344.5 0 713718.3 4632656.9 3346476.9 7883758.4 501727.6 266.0161_98.9 C10986;C15249 Procymidone;2-(35-Dichlorophenylcarbamoyl)-12-dimethylcyclopropane-1-carboxylic acid M+H-H2O;M+H-2H2O Multiple NA;NA 266.0161 98.9 4;4 266.0278_61.1 9478461.8 0 1393942.5 1305580.1 6206866.8 5079212.5 3533976.9 3312250.5 4685226.6 4348486.3 7931545 3461793 4990459.5 4076637.3 3631141.4 4558034.9 5722373.3 4628214.4 4610088.3 4783862.8 4482348.4 3815264.3 4884157.3 8707094.6 5280511.2 0 0 2601113.3 4804684.1 4764018.8 6215728.3 4665293.6 4920670.3 3846011.7 5051202.4 4061636.1 4665908.6 4421242.3 3265742 5556198.1 7774897.7 4603367.7 5283497.2 6770038.6 5498742.9 5886217.7 7234712.1 7365704.4 1626933.7 1441218.4 5605905.7 1172796.4 966743.8 1322158.7 5628957.4 6417661.6 5300557 5727664 6497946.2 4601399.5 5871056.9 4920053.3 3230459.8 4089541.1 4031701.7 6538985.5 6641276.5 4749887.3 6579722.1 5976639.4 6548957.6 5568408.5 5797232.1 6274799.8 1515343.5 1290701.3 5709429.3 5045345.6 6136167.4 6017846.9 5666735.3 5040672.3 7919900.1 4622371.5 4773053.5 5262356.2 5099120.9 4949577 4926764.9 3893733 6156664.7 5602330.4 3068548.7 5340226.2 6651611.6 4457709.4 4992772.3 1757174.7 1002431.2 0 0 8939491.6 1288980.2 2926233.6 5362853.6 3475726.8 8019546.8 4803128.4 6679180.9 6313949.8 4379746.9 4526597.6 4987062.5 4265399.8 5702193.2 3305229.2 5427828.3 3588062.5 3629417.8 5122579.9 4580901.7 5029924.8 10278814 1442641 6162823.4 5554140.3 5738061.8 4318285 3556380.7 4106774.9 3958523.7 4463342.1 6664781.4 5138735.1 5850958.1 3939097.3 3893613.3 0 4055911 6921149.1 5529225 5672312.5 4910908 5333787.3 5133097.3 4933324.3 1747122.7 1600325.4 0 4601319.7 2252685.5 0 2997199.5 4547120.5 5032338.5 2061570.8 6834211.4 3482928.7 3935930.5 6561649.5 6304835.8 6355429.8 5913856.8 7173464.2 8191540.1 5690990.9 5890291.3 5236902.1 3681410.5 8138845.9 4563806.8 5795243 4077133.3 1147187.8 1910922.4 6430338.5 6934903.8 4287588.3 4194861.8 5914336.2 6113381.5 4488807.9 4006025.3 6352959.2 6179792.7 5036887.4 4001650.3 4455264.2 4510725.2 5335186.9 4458992.3 4392162.5 4951555.9 3833997.4 4021157.8 3529964.4 1002853.9 1037534 0 0 5218790.2 1421602 5622591.8 9620215.9 3782296.8 3963622 3450127.6 4774988.4 3587575.7 5976748.4 5559358.6 5405335.9 4518233.4 4809569.8 5307188.2 5046908.5 4760522.7 4414818.8 5596204.9 5010843 5433507.6 5169267.5 602544.9 712040.9 5763607.9 4775885 5600204.8 4623907.7 9968890.9 4824024.1 4713074.6 2533042 4846061.6 4470487.5 0 5126791.9 4632251.8 2885870.9 5313232.8 6439226.3 3886060.5 5622301.2 4350823.9 0 0 0 5479864.6 266.0278_61.1 C01100;C04324;C04434;C05364 L-Histidinol phosphate;(1E3E)-4-Hydroxybuta-13-diene-124-tricarboxylate;2-Hydroxy-4-carboxyhexa-24-dienedioate;4-Carboxy-2-hydroxy-ciscis-muconate;4-Carboxy-2-hydroxyhexa-24-ciscis-dienedioate;(1E)-4-Oxobut-1-ene-124-tricarboxylate;4-Oxalomesaconate;4-Oxalmesaconic acid;4-Carboxy-2-oxo-3-hexenedioate M+2Na-H;M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple NA;NA;NA;NA 266.0278 61.1 4;4;4;4 266.0384_45.5 140599.2 0 380743 4138145.5 2356677.1 2616283.7 2540607.9 3508179.7 3562592.5 2532632.7 2300196.8 2588472.4 3470650.2 6345190.4 3555925.8 2563755.1 3558614.4 4792688.7 3545066.3 3519630.1 1601292.9 2986209.9 1816122.3 3345295.1 2623856.9 1665960.7 0 2654761.8 6501905 2681391.3 2568058.5 2948981.6 2012657.7 2750279.2 1391172.5 2833019.8 3084093.4 3645228.4 3050145.9 2362172.2 2591687.6 1544024.8 2286289.2 1995452.7 2185141.5 3057630.6 2303074.3 3422743.7 10494790.7 1378418.8 9827847.2 788444.3 6570545.2 6226637.5 3023569.9 2868816.9 2607429.7 3089694.3 3130592.3 2824642.5 13950930.9 3396531.4 1495856.5 3196290.2 3794754.5 1780367 2036999.8 3119496.7 3637843.6 3483557.7 3931112.9 3456697.7 2011839.5 3045323.5 1684401.1 879245.6 3356284.1 2829491.8 2439044.5 3249903 1615336.9 3504212.8 2003345.1 2418027.7 2768974.2 2543353.2 2817956.9 2447749.7 2434925.4 2851533.6 3032786.2 1734214.5 2437728.8 2384729 2560827.4 2470187.7 2379381.4 4272645.6 4112105.7 1714350.6 7824027.4 123236.1 254288.6 2764981.2 2305653.8 2279345.7 2698575.9 2062842.3 2357201.8 4027412.8 2376136.3 2548577.8 3665103 3916212.8 2481453.8 3892769.8 2802586.1 7965529.9 2532257.4 2432993.2 2331437.9 2362403.8 2850277.3 1869539.6 2526537 2078214.1 5915967.7 2349867.7 3074000.9 2275192.3 2537505.7 2153761.3 1838570.4 2966892.7 3127267 2496083.6 3949809.4 0 2909286 6882442.2 2108285.4 1898709.5 4325331.8 2724943.4 4062023.4 2207644 8611975.7 0 0 0 9551742.6 1337431.2 2042996.7 1583799.1 10816355.4 2767811.2 2269755.4 2171900.2 2298907.3 2783201.9 2443741.9 1571239.2 3757536.2 3239912.9 2949000 2809318.7 1831560 1823551.7 2163358.2 2613739.6 2850417.7 2150038.6 4490698.1 0 0 2810997.2 2411465.7 4181234.3 2296333.4 2611076.7 2591236.3 2690973.1 3407374.3 2189104.7 2274073.5 3573303.4 3496427.3 2301793.8 3320362.3 2708005 2965467.5 2830937.6 3661942.5 3016708.2 3149243.7 1904198.9 7393164.4 2741099.7 0 5247760.2 1206964.6 1249396.5 2716825.8 2011111.9 2607808.3 2913170.3 0 3024100.1 2957479.4 2588940.9 2512559.4 2298412.3 2085755.7 3294874.3 2238672.7 2932090.8 2185928.4 2507827.3 2174500.2 4277626.8 2191728.9 12761789.4 5250963.4 1603248.4 2810970 3176434.4 2592045.8 2397642.3 2688050 2768909 2166487.2 2314931.8 2753760.2 2508656 0 2747236.1 2644368.7 9134424.9 2095207.7 2321568 2235926 2883356.3 2751510.2 0 0 0 2633386.7 266.0384_45.5 C03494;C13719 D-Erythritol 4-phosphate;L-Erythritol 1-phosphate;Nocodazole M+ACN+Na;M+H-2H2O Multiple NA;NA 266.0384 45.5 4;4 266.0552_111.1 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 1974980.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 433918.1 3851493.8 0 0 0 0 470907.2 0 0 0 0 0 0 0 0 0 4112717.3 1195019.8 0 0 0 0 0 705396.4 543114.3 254955.3 0 567491.5 0 0 0 1172608.9 0 0 0 791664.7 0 0 0 1185524.6 0 0 0 0 343188.1 0 0 0 0 537957.4 0 377827.4 386172 1604835.9 0 0 626431.5 0 0 0 0 2472707.4 0 356827.1 5138159.7 0 356890.8 0 0 0 348528.3 0 455238.5 0 0 0 0 0 0 0 0 0 2258645 0 0 0 0 2772603.1 0 312272.3 0 0 0 3660734.5 0 0 0 0 0 0 357486 0 0 0 0 0 0 0 0 0 0 240022 0 0 0 0 0 0 0 1298472.3 0 0 0 0 0 0 0 0 230598.1 0 0 1372284.7 1541217.5 102570.6 0 0 0 0 0 0 0 0 0 0 102138.2 0 0 0 0 0 0 0 3071265 0 0 0 0 0 0 0 0 0 0 0 0 0 2514331.6 0 0 550197.9 0 0 0 0 264300.4 0 0 0 0 0 0 0 266.0552_111.1 C01294;C07928 1-Guanidino-1-deoxy-scyllo-inositol 4-phosphate;N-Amidino-scyllo-inosamine 4-phosphate;Chlorphenesin M+H-2H2O;M+ACN+Na Multiple NA;InChIKey=MXOAEAUPQDYUQM-UHFFFAOYSA-N 266.0552 111.1 4;4 266.1068_22.8 9999491.6 11952108.9 2382868.4 2328169.6 3672792.6 2332629.6 2349578.1 3896227.5 5383412.4 6057868.3 3783034.4 6173245.4 7723778.4 10114131.7 8329772.5 9663044.8 7748711 8856028 11744988.8 11336464.7 13311694.3 11238629.3 7911681.6 9609236 12512297.1 6665630 7818939.9 10888537.3 11432944 9313867.2 13986392.3 10262715.4 12683064.7 17315195.8 10969721.2 12384736.5 15430686.7 13693798.7 10241601.5 10861873.3 7428973.6 15143531.8 17605978 8013062.2 7613372.3 9185603.1 8507352.9 5409510.3 13199273.9 20511986.2 11453285.7 6705292.1 13286102.7 14797883.7 4095700.6 2847544.5 7946840.3 9849126.4 2556348.3 6228146.7 4470283.7 6867686.8 4161088.4 4636619.3 4473154.7 16417978.2 4150061.5 8143969.1 9536429.1 10626183.9 11139446.6 13063125.7 6931218.7 11441385.3 15082930.6 9426086.2 5831682.6 7237285.8 13735930.4 13275504.3 6317787.9 8876742.7 10264150 12093591.8 13066399.5 6645910.5 12998718.4 8423966.9 10216166.3 13430686.6 10659998.4 10053616.3 11980581.3 13090288.7 10849114.7 15935115.1 15869146 9118720 17060510.5 8959231.3 8716501.6 12957693 16505392.4 6181234.6 6852393.8 6458566.5 4907184.3 5379481.7 6543401.8 5876111.3 5032110 8632657.7 6996374.5 6072379.8 9091558.3 6581021.5 8026626.9 6486092.7 10330514.7 8780576.8 5214487.2 9538942.2 8516958.3 15232534.8 9805385.7 11268198.3 7046629.6 7244876.5 10245799.8 8965862 7042902.7 8959746 11866132.7 8915059.4 8369024.1 16217506.3 14350168.1 0 15104789.5 7168424.4 8365094.7 14968557.9 6662435.9 6905035.5 12216617.2 12716310.6 0 28271475.9 5824634.8 5518992.3 7876886.6 11512342.9 7929024.1 7016751.6 8219272.6 6997695.1 10180383 6880723.1 7378126.7 11791751.6 7009899 8401240.2 10060169.4 14140815.6 10194073.7 12887710.3 12918977.5 14790437.9 11679131 11466664.2 15739198.9 11408556.3 9462595.8 12403451.3 12469393.7 9711046.2 16439527.9 11940912.3 17684108.3 11754697.1 13433279.8 11515312.1 13580859.1 18987216.1 17675304 14268988.9 9012848.7 13085572.5 11056403.8 15011946.3 9149852.9 12536710.3 17445182.7 20620711.2 22695605.9 13596744.6 15513354.4 15476366 4616939.8 8832785.5 10397879.6 23263394.5 4461483.7 4573009.9 4614551 5001514 4839881.9 5055745.3 4424467.2 6003613.5 5353666.7 6644723.2 6471757.5 5657018.5 6419912.7 7771499.5 8490959.7 9496688.2 10855974.7 7937227.7 13817737.8 8389864 23747940.5 14353686.8 8071140.5 7898665.5 8803740.1 9304600.8 11971441.1 10942853.6 13343561.4 11176880.2 10379465.7 10333945.6 0 13788232.1 7540478.8 9946269.5 9325700.4 14455493.7 8540792.3 15764132.3 12588466.6 9508799.4 15599762.8 8141324.1 13700491.9 266.1068_22.8 - - - - - 266.1068 22.8 4 266.1221_33.6 9136724.2 4603046.3 2656804.3 4206186.3 1856434.1 4007851 11809656.5 203052.9 86006.9 6906965 0 4231567.1 6292746.3 9826237.7 4146998.9 5284630.8 6298176.9 5032854.3 6877529.7 4713251 6229525.5 3489066 3326572.3 5479141.3 7752965.9 3285931.7 7328697 16330756 4733139.8 769051.5 8326185.3 3988438.6 7887288.4 4859462.3 10903157.2 1641871 5834232.1 6437566.1 12164465.6 6604559.1 0 1518182.2 0 0 5326917.4 6364648.7 3299659.7 11607634.6 4752658.8 2510510.4 6275392.5 5371876.8 8008873.4 5445138.8 4376513 2163215.7 0 0 4642120.7 5908515.4 4110846.1 14241153.1 11552090 4645758.1 2816897.9 0 3167770.2 0 2889010.8 8090979.7 2604487.1 10734335.7 10118031.4 1511315.4 9253794.8 10476549.1 10167903.4 8791462.7 2228377.4 7541287.2 1255513.5 9179414.6 3558351.8 6825169.1 2032588.3 0 0 6751906.1 7592679.6 5014643.7 9135737.1 0 12589112.3 0 3808031.3 1728590.7 0 3460143.7 2646529.1 2310008.1 3000471.6 4395329.8 4180655.5 6665648.9 8961292.2 7798745.3 7788375.3 11912264.7 3960206.3 9240477 2243084.1 0 2374320.4 0 8730020.1 4252685.8 7117248.3 306254.4 9145924.3 3985456.3 1158297.9 8155772.4 9521156.9 7821605.7 7892949.3 0 0 9932209.3 0 6407322 0 1321471.9 0 10297880.3 6533059.8 3089581.5 10899096.8 0 0 2291582.4 3434467.4 3600067.6 0 6412559.4 4967938.5 1132425.8 9379743.6 6093619.9 2274443.1 6931542.5 12116059.2 1258521.3 0 3589675.3 7680731.1 4606950.8 7295538.9 2805572.7 0 8399348.7 0 5438768.5 0 6432636.6 5548643.2 9925158.4 5020862.9 5321530.2 3180758.6 0 6413124.9 4723531.9 0 4400980.5 2939797.9 4133342.3 7493010.6 4095604.8 18471333.6 8383407.2 9733598.9 6786910.8 4700869.9 4234223.6 17350990.4 2418077.2 0 4328594.6 4136937.8 5930410.8 3817052.3 1398349.8 0 12368181.4 0 5035726.9 6006205.3 6772392 2888050.4 3074644.1 5238881.3 3194398.4 759649.2 3477984.9 13848830.7 0 13667149.3 5214813 2090340 10243235.9 9679047.5 9390109.8 7655842.8 2550369.8 6575756.7 8774767.7 5240206 10429348.1 4545755.2 14764963 9284665.9 15616133.7 5432614 4117907.6 3872100.3 8523109.8 0 7579118.2 3808693.6 3790279.8 9111682.1 4117308.9 5490649.6 7294589.3 2605918 6499796.2 4118250.8 6755824 3536654.1 8403599 0 0 2314761.6 2172398 1824120.9 3285780.9 3211898.7 266.1221_33.6 C00378 Thiamine;Thiamin;Vitamin B1;Aneurin;Antiberiberi factor M+H Unique InChIKey=JZRWCGZRTZMZEH-UHFFFAOYSA-N 266.1221 33.6 3 266.1233_91.6 233277.4 390246.8 822698.2 287569 441047.5 221115.9 708479.2 172019.8 226103.4 883444.5 0 174410.3 491561.4 541380.7 484605.1 353892.1 576581.2 398138.6 745343.4 840647.2 685608 547493.3 467128.6 650471.1 1184029 744631.6 843543.9 2252242.9 664902.3 0 588354.1 751204.9 377426.5 272242.1 412169.1 713986.5 222644.1 451806 789832.9 469463.9 0 382261.7 0 0 969642 449038.9 373383.4 1071853.8 524665 522007.6 532491.5 676526.4 1595082.1 868611.2 1068660.8 407409.1 355325.8 279327.2 521075.7 415124.7 480937.7 1497704.7 381557.4 448029.1 436632.5 0 653396.3 372782 627455 787516.3 1038670.6 354713.7 328637.8 481869.9 750585.5 576091.2 260900.7 446680.8 437822.7 538721.3 364842.9 539268.6 1045550.8 325784.5 262265.1 310936.8 0 480488.6 0 320267.4 0 0 0 0 609591.2 329972.6 488683.7 0 0 1645846.3 1441276.7 905835.1 482498.2 410451.9 511887.5 321379.1 569111.5 370161.6 466213.1 0 475837.8 0 753518.8 251756.1 532619 765122.8 605989.6 667805 587619.4 503602.5 297283.1 513224.2 424323.8 812826.6 825470.4 0 328591.9 314432.7 0 365889.3 263534.3 909779 653734.6 505861.1 519301.1 936741.6 182514.2 99489.2 367737.5 346918.6 323675 462435.9 390367.3 0 476124.5 550440.1 400733.3 1662186.6 1474843.6 358004.7 1029257.6 845207.2 322911.9 976892.9 250535.9 388415.7 0 264033.1 0 463288.8 0 434953.6 0 929377.9 686835.1 338047.1 536034.2 330345.8 1307253.5 1694362.7 332188.8 279721.1 0 1354235.8 610046.8 1083390.7 0 373019.4 0 859593.4 816250.6 961366.6 293188.8 518328.3 0 220221.7 0 392941.4 347681.3 403954.3 357301.8 499865 0 343805.1 0 253022.1 805528 567851.5 682074.9 1178431.2 681926.8 334721.6 274416.7 505594.8 475348.2 237111.7 322980.7 413772.4 638187.2 431220.1 443235.2 631829.1 489453.6 564899.4 477886.3 510901.8 797914.6 281779.6 250529.2 251168.9 807186.3 737866.1 933300.1 1493343 497857.5 990693.1 1423597.5 440503.4 366774.2 529851.7 339409.6 737985.8 652583.2 258582.3 1693566.8 699057.9 222341.9 903531.2 280433.1 202342.9 341309.6 219588.6 778009.3 684297.6 870598.9 754294.7 490420.9 266.1233_91.6 C03795 N6-Methyl-2-deoxyadenosine M+H Unique NA 266.1233 91.6 3 266.1289_25.1 0 0 0 0 0 0 5126052.8 0 0 2186295.9 7542842 1438463.6 0 0 1907771.6 0 0 0 0 0 0 2452998 0 8728916.7 0 0 0 6373259.5 0 0 0 0 0 2780329.2 0 0 0 2061507.9 0 0 0 0 0 0 0 1806689.2 0 0 0 0 0 0 0 0 0 0 0 0 2617631.9 1452115.7 0 5829312.3 1394693.7 1444344.1 10108298.2 0 0 3742796.9 1930951.7 3221489.6 0 3814092.4 0 0 0 0 3089277.8 0 0 0 4521182.3 0 0 0 0 0 0 0 0 0 9950541.7 0 7158710.3 2130205.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2763726.1 0 0 0 0 1246682.6 0 3966060.9 0 0 0 0 0 0 0 0 0 2710807.2 0 0 8326677 0 0 0 0 7020683.9 5219708.9 0 0 0 0 0 0 2192724.1 0 0 0 0 0 0 0 0 0 5137950.4 0 0 0 0 0 0 0 0 0 0 1527192 0 0 0 0 0 0 4717744.9 0 0 0 0 0 4828659.9 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 4136731.4 0 0 0 10377596.4 0 3027788.4 0 0 0 0 0 4501973.5 0 8137370.9 0 0 0 0 0 0 0 0 3666635.4 0 0 0 0 0 0 1870819.5 0 0 0 0 0 0 0 0 0 0 0 0 0 266.1289_25.1 C19513 Pronetalol hydrochloride M+H Unique NA 266.1289 25.1 3 266.1386_36.2 0 0 0 0 6750339.8 4276659.2 6031855.6 8121564.1 2865508.2 5143645.1 11306581.1 5938860.2 5823449.6 2875816.1 4572492.8 0 4908050.8 2487597.9 5723562 0 7232748 6381303.5 4949351.4 4498711.9 5733504.9 0 0 4360807.6 0 0 4189796.4 0 5370075 6199258.5 0 6380573.8 3764531.4 6934936.1 5497244.8 0 6773728.7 6546897.6 7007748 6847106.9 4017107.1 13000234.2 0 0 0 0 0 5315435.5 0 0 0 5408687.9 3710993.9 0 8375736.8 6782167.9 6103803.3 4080079.1 10984506.1 8410120 6200028.6 0 0 5674468.3 7119189.3 3080981.4 0 0 3043565.3 2704472.1 0 0 5751959.7 6298414.8 0 0 0 6869308.1 0 11059366 6388418.7 3272948.6 0 5951975.3 6727615 3911723.2 0 0 0 0 3557694.7 6776342.1 4340187.2 0 0 0 0 0 0 8744396.5 0 5475871.5 6257041.8 4931163.9 4788576.8 0 6773704 8601735.4 4657710.9 5231592.9 0 4598426.4 0 4627914.2 9009811.6 0 9061789.3 0 0 0 0 0 0 6362172.1 5644213.2 6462973.7 5128531.3 7240028.3 0 6707151.6 0 4825383.3 4056573.2 0 6912023.9 6982498.3 4838594.2 1347219.5 12531152.7 6335131.2 4742213.8 3241582.3 4965292.2 0 0 0 0 0 7276730.5 6449916.9 3498078.4 4904808.5 0 4308420.3 5985331.9 4782663.4 9589841.4 3364339.8 5083025 0 5431078.6 9405800.7 9919845.4 8521365 7856536.3 0 7981244.8 8152019.1 9333434.9 0 0 0 0 0 0 0 2162777.4 6467878.2 3190502.6 0 0 0 0 4565629.9 6433782.9 0 4955546.2 3209526.7 0 0 0 5856022.6 0 0 0 0 0 0 3167140.6 6551393.2 0 6400874.3 11796557.5 6393203.7 1996284 6291067.8 0 7956145.5 8162508.4 5130616.9 7370467.3 4284486.5 2446400 9366483.1 0 0 0 4403379.7 0 0 0 0 5364097.4 5409009.3 3087523.7 7661067.8 0 0 6932584.8 5278458 0 6300383.4 8931051.3 0 3730040.2 5937360.5 0 0 0 0 0 0 0 266.1386_36.2 C04335;C11281 N(alpha)-Benzyloxycarbonyl-L-leucine;Anisomycin M+H;M+H Multiple NA;NA 266.1386 36.2 3;3 266.1594_21.2 4024848.6 1865429 2862830.1 2517877.7 494788.8 512594.9 442797.4 1482999.6 473417.4 483822.4 1321621.5 485147.2 0 911431.7 0 0 0 561763.3 5029729.2 0 0 494933.9 483564 0 0 3092110.5 1603668.9 4544688.5 0 0 0 515819.1 0 3742497 3786610.2 0 0 498299.2 0 6972530.3 554728.9 0 0 0 0 6096547 0 0 2141961.3 2116611.1 995704.7 281895.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222522.6 2455954.4 705510.6 0 0 0 0 0 0 0 0 0 419381.3 0 0 0 0 0 0 3844503.9 0 0 0 0 0 5603073 762521.5 1070210.3 2292391.4 5999111.2 0 0 0 0 0 0 0 0 725767.6 0 0 0 0 0 0 0 0 0 0 0 2400172.1 0 0 0 1841017.6 0 0 0 0 0 0 0 4920688.7 0 3105837.1 0 0 0 0 0 0 0 0 5305128.6 0 0 0 0 1143677.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1408345.8 0 0 0 0 2960385.1 1479043.7 3178754.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2118397.6 2590091.3 735641.3 0 7453437.4 0 4517523.5 0 0 0 0 0 0 0 0 0 0 533297 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1400986.3 0 0 0 0 0 0 0 0 0 846440.6 0 863527.1 0 266.1594_21.2 C14526 Esprocarb M+H Unique NA 266.1594 21.2 3 266.2329_26.5 0 0 0 0 0 0 1281454.3 5624181.6 1365386.1 0 1999058.2 3868469.7 0 0 2026656.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2458989.9 0 0 0 0 2403807.9 12627502.2 1747026.1 0 2188685.7 0 0 3700150.8 1098874.6 0 2805227 3726390.4 0 0 0 0 0 0 0 0 0 1549239.5 0 0 0 1366414.6 0 3606624.1 2263280.4 0 3107418.3 0 0 0 0 0 4565299.6 0 0 0 0 0 0 0 3605693.7 2464338.5 4729870.2 3020122.5 0 0 4151607.5 2340192.4 2333587.9 0 2520625.2 1932313.1 0 5744449.1 0 0 0 0 3474254.6 0 0 0 0 0 0 0 0 1539028.9 0 0 0 0 0 0 12858116 0 3696032.5 0 0 1902670.1 0 0 1038509.5 3310429.8 714039.5 0 0 3990972.2 5481811.4 1842448.8 9979558.8 0 3707721 0 0 0 1756390.3 0 0 0 0 0 0 0 2987850.1 4209300.4 2105644.2 3712671 0 0 0 0 0 0 0 0 0 0 0 0 1377185 9006164.1 0 0 0 0 6388656.2 0 0 0 5045318.2 0 0 0 5284547.3 0 0 0 0 0 2306502.3 11022937.6 1855636.4 1405261 0 812784.3 4189384.5 0 0 0 1060895.2 0 0 423014.8 0 1105757.2 0 2920403.3 0 0 0 0 0 0 0 1116182.2 4103530.1 0 0 0 0 0 3419482 2042397.9 0 0 473512.9 1111406 0 0 8049714.7 0 0 10394592 0 0 0 913155.5 6423121.3 0 0 7275712.6 0 2779788.3 2783737.2 1920571.7 0 0 1003168.8 2687482.4 1806953.9 0 635238.7 0 0 0 0 0 0 266.2329_26.5 C00750;C19669 Spermine;NN-Bis(3-aminopropyl)-14-butanediamine;Thermospermine M+ACN+Na;M+ACN+Na Multiple InChIKey=PFNFFQXMRSDOHW-UHFFFAOYSA-N;NA 266.2329 26.5 4;4 266.2561_23.2 4474610.8 9905751 0 0 1089116.5 1228754.8 0 1355509 2762051.7 2265707.3 951228.6 1392958.9 1093307.3 0 1299727.4 940745.9 0 798798.1 0 1330961.8 1292270.9 1447088.1 0 483475.5 1191159.3 0 0 0 6744240.3 1612248.2 1468077.4 722958 1009627 1322871 1396680.6 3607476.3 680350.1 1480846.3 794786.3 1518120.5 0 1506647.9 1464691 909167.3 966039.8 1714781 1111618.9 0 0 0 5611745.1 4176328.9 0 0 0 68400.5 1129699.7 2317633.4 0 434829.2 0 624445.5 2174064 0 2452776.4 2556483.3 0 0 2167704.4 1569160.4 987054.8 445094.9 0 982968.5 0 0 0 400967 1856511.9 1528596.5 0 515391.2 2475244.2 0 0 0 4040555.4 0 918773.2 2672039.8 0 5827316.9 493010.5 3448325.2 0 4921455.9 0 0 0 3369255.9 8918727.6 0 0 0 1789145.3 1971057.5 0 2826083.6 1637873.4 1385427 2333632.3 0 1368501.2 0 1001625.4 0 0 349457.3 2722371.6 212359 1207329.1 209831.5 237676.2 0 1558688.7 4975057.5 1121680 1369629.2 399122.1 780674.7 0 972858.7 0 705548.7 1538600.6 0 1334199.7 907617 2014946.4 1916070.2 301649.6 2569247.2 0 0 1676000.7 2304531.9 0 0 4368596.3 3318975.6 0 0 1108312.2 0 11659050.5 0 2068208.1 738860.3 0 0 963123.8 0 0 2350221.6 913198.1 1785404.1 946450 1069260.7 927983.3 1709881.6 1290005.6 2401449.1 1162364.6 0 0 0 2130467.3 890990.4 1512363.3 1364279.4 1312886.7 0 0 1356799.3 1216776.6 1274757.2 0 0 1605215.9 1295466.6 1251392.9 938631.4 1526202 1611262 0 1352847.8 0 651143.3 4956753.4 5239169.4 0 0 826142.9 1108153.4 0 1231164.8 0 0 0 0 2581045.5 1638031.6 0 0 1231835.4 1088442 1856820.6 0 1126099.9 1174366.7 2031935.3 1225372.5 0 0 0 788835.9 0 0 969886.3 2465512.6 2213508.7 2336034 4745978.5 530414.9 2656414.7 715977.1 1654118.6 1657867.5 1194543.5 647723.2 565121.9 959309.8 1469058.2 0 0 8664002.1 1052718.2 266.2561_23.2 C07510 Hexamethonium M+ACN+Na Unique NA 266.2561 23.2 4 266.4285_117.4 2873425.9 2266661 4951884.7 2179530.4 1818068.2 3035704.6 2411353.8 3589064.8 2463038 1801367.7 1675467.1 2174119.7 2327597.2 2819974.3 2794101.4 2176019.2 1731657.7 2371714.4 1899313.3 2346888.1 1777703 1703634.7 1520942.7 2432998.3 1736243.1 4114466.1 3396002.9 2961822.2 1779951.9 2456852.9 2093904.7 2061962.7 2195385.6 1836829.5 3283956.2 3355206.4 2926659.5 3282434.8 4779024.3 2319783.1 2886606 1530802.3 1607745.2 2664857.7 4132446.7 4194274 3164793.8 3894490.8 4698253.8 4831437.7 1885048.8 5094432.8 0 6100559.6 3292608.4 1869362.1 1766600.8 2821917.7 2010107.6 2075162.3 2475489.7 1758119.9 2969748.2 2694968.9 1896556.3 1903140 2118333.6 2758315.7 1959515.2 2503119.3 2544528 2427915.7 1871336.5 2031173.6 0 0 3336922.8 1987887.5 2769484.3 2041176.7 2116266.6 2313045.5 1868398.6 2152736.2 3061317.5 2966773.9 2441290.5 2895578.3 1971588.7 2550763.2 2246333.1 2701609.5 2556433.6 1942122.1 2325286.2 2713475 2582479.1 4747965.8 5003407 5182288.2 4367908.8 4956016.7 0 2811169.6 2128723.8 2413674.9 1954029.6 3054086.5 2141907.7 1797429.9 2867766.5 2633302.1 2268296.2 2716900.9 2285211.2 2118675.5 2537517.5 2572731.3 1601024.5 2591233 2422543.4 2874110.4 2037605 3912069.5 2323188.3 1683462.3 2471735.4 3203347.3 3352848.6 2281262.1 2227333 2133275.4 2358878 2410519.6 2333139.8 2638056.7 2032786.9 0 2105826.1 3023163.6 1960085 2345331.6 2490500.1 2707582.7 1447481.9 2462488.7 6966668.1 3105007.9 5542359.2 4226220.7 2915172.8 2103255.3 2617794.6 2839012.7 1738590.7 1929278.5 1641110.8 2514145.4 3451798.5 2429548.2 2331981.6 2296442.4 3209950.9 2102712.1 1208203.5 2015917.1 1573621.1 1748652.2 2024787.4 2303230.7 2928179.1 2691574.3 2600042.7 5364046.9 3714212.6 2981955.7 2556263 2721439.4 2999527.2 2755353.3 3694549 2846452.5 2902881.3 2011253.2 2363710.4 2821096.4 2074921 1837556.2 2076750.6 2759985.9 2410452.3 1629209.6 3311296.5 2874854.9 2220946.4 3186737.5 3772899.1 1999349.9 7270547.2 5306863.3 4462400.7 3386654.2 1989821.4 2040815.4 2511398 1922533.6 2171852.2 2479126.6 2542043.7 2679932.4 2199408 2061486.7 0 2098506.8 2393740.7 2253676 2250347 2061789.8 2515740.4 2713985.2 2568255.7 1841145.5 5555320.9 5300542.7 2505480.1 2214486.4 2879146.5 2483913.1 4849653.2 1895459.8 2588004.8 2260438.9 2024000.3 2678644.9 0 2124594 2469338.5 2237012.5 2605976.2 2295659.3 2054857.8 2022630.1 2055711.3 5273375.6 3187845.1 4182381.3 2086161.2 266.4285_117.4 - - - - - 266.4285 117.4 4 266.7525_52.6 8630922.4 24587807.6 8808307.1 8605641.3 0 6545470.8 0 0 4028561.8 4399413.1 0 2376170.1 0 3925852.3 0 2772370.1 2431434.7 4687947.4 3795908.8 0 3768662.5 3404148 4805468.4 4965471.7 12052195.4 10115091.8 11624818.3 7825968.9 0 4143309.2 8582639.7 3638805.6 3921565.6 0 0 2639801.2 0 0 0 2933924.7 2352330.8 4605452.9 3310156.4 0 0 4293207.2 0 3402493.8 8014349.1 10854149.8 24981803 22468511.7 11249897.7 12627284.2 10724163.9 0 0 3573571.9 7309467.9 5216167 6528308.1 9166949.7 10047515.2 2624559.5 1532305.5 6485514.4 2311614.6 1510363.6 0 0 9678512.9 4341225.6 4644464.3 0 10440291.6 11232107.2 1214034.7 7158657.8 4965126.5 9371934.8 2021582.6 2034402.7 5341045.7 10758615.9 2955153.8 0 2905019 0 0 6777009.9 8123674.8 0 2685154.8 590657 2868754.8 2122622.9 4021402.6 10917527.2 10668146.2 23491407.4 22818639.4 10323874 10281052.2 4437566 3060747.6 0 0 3423396.7 6599588.2 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2324756.7 2907145.7 2235981 2601351.3 1327518.7 2048281.3 627305.9 2085331.8 0 1177340.5 545268.6 2350503.7 1699121.6 1472368.5 1273019.5 3071833.5 2062816.7 1537159.1 2562828.3 0 2201477.2 2667696.2 527618.3 2030374.2 1474464.5 1716298.2 1325070.8 2959626.7 1576917.7 1543385.7 1727922.4 791149.3 1073154.6 871132.9 1427186.5 0 1519494.4 2747531.3 1617603.5 2202472.3 2664799.3 2540683.7 1963234.5 712140.3 1635703.8 1947636.5 2635319.8 2451076.3 2132729.5 2801172.4 2467364 2362246 1973486.7 2942706.4 2795069.9 1583863 1357110.3 1338856.7 755519.4 2355385.2 2012747.5 2150775.2 1598644.3 1176681.1 1180862.1 2133500.6 2584543.8 3005066.2 1734985.4 2842844.4 1484062.3 2069561.9 2633483 2172066.6 2854630.6 2688339.1 1815672.4 1458007.1 1511702.6 1460745.1 266.9378_292.3 C07280;C14352 Rhodanine;2-Thioxo-4-thiazolidinone;6-Bromo-2-naphthol 2M+H;M+2Na-H Multiple NA;NA 266.9378 292.3 4;4 266.9467_59.1 5456464.6 6123902.4 6622797 6669067.8 3985402.2 4973251.5 5006529.6 5604854.4 5435169.5 10400516.5 1568608.2 7089641.4 6315048.7 6073852.1 4627506.4 4135132.4 6339193.3 9161720 5393923.1 9165246.5 7431196.5 7233701.5 3647353 3291606.6 4007058.6 6506037.3 6077622.1 8934521.6 8338033.5 3278664.2 6830802.8 6899729.3 4421742.3 3620217 6014096.3 4820593.3 6149646.6 5605509.2 4709755.2 6828526.8 2683983.2 6333038.8 4666614.6 5788501.8 8416382.2 5022026.3 5206267.6 6547848.3 6156189.3 6098461.7 4548252.7 7021477.1 7888914.4 7310430.5 6716770.9 6030898.4 6223123 7009413.5 2760927.1 6222651.3 6036761 4605502.3 3422875.1 6071230.5 5208712.8 3935424 4529691.9 5003080.7 4680638.6 6477705.1 7739060 7288112.6 6617437.6 2412983.8 7136193.7 6655082.7 4629438.7 5747349.9 7521129.3 4921379.8 7208083.1 3967667.6 5804459.1 3181201.8 2954189 5755958 8602042.6 5102532.3 7270441.8 7603322.2 2519269 6307109.1 6710556.6 2160122.8 3486229.1 7063845.2 7591302.3 6246235.5 6504526.4 5078314.8 5701523.8 5867962.1 5626782.8 4389864.5 5313299.2 5486190.6 5315500.9 7907011.1 1768616.7 6464783.1 5607068.3 4023030.9 7406451 7795916.4 3295948.8 8307104.2 5208721.8 7512762.5 6149774.3 7348035.4 6092973.3 6631670.3 6807156.1 3660719.3 4661600.6 3249628.2 5778601.5 7146053 5430687 4942473.8 4343167.9 6608368.2 5994934.2 5638439.5 3059908.4 3344691 5276579.9 0 5030155.6 2549565.3 6447365.3 7421252.2 7260316.9 5219904.5 7322685.4 3767763 6202135 6281829 10794537.7 4702704.5 4903140.3 3536436.4 7273120.9 5685443.7 2385715.1 5045180.8 3242534.9 7711436.1 9479868 4329123.3 5917777.7 6560506.2 5271662.3 4866956.9 3429595.8 7166416.6 4539442.3 5410326.5 4586344.7 3257879.6 4985781.4 5086335.7 5725081.6 7021689.9 3991858.4 3988190.2 8442525.2 5117358.8 8145326.1 6811400.1 4777982.7 8051050.1 5666406 5734159 8046871 6960629 5499530.8 7092956.1 7071764.9 2127900.9 6851171.9 6527580.6 10616370.7 8226259.6 6286651.5 6577124.9 4682907.7 4542021.2 4644004.2 4649621.6 5296837.2 4904531 6661609.4 3631970.6 6933390.1 6493076.9 4550137.5 4853398.9 7030874.5 4345659 5018850.5 3447214.6 8712719.7 4811435.5 5774914.3 3913464.6 7139063.2 8856710.6 7442802 4707173.8 7744882.7 5760124.4 5414449.3 5705422.4 6372443.1 7889760.2 4516977.6 4702978.6 5419265.6 7381360.1 10287865.9 10299520.3 6448825.5 5407401.6 0 5166368.2 6806240.3 6803900 4136211.8 4178481 4182858 3703382.9 7105468.2 4674740.8 4487713.6 3477230.5 3058633.5 266.9467_59.1 C14431;C19024 Methidathion;Chlorfenson M+H-2H2O;M+H-2H2O Multiple NA;NA 266.9467 59.1 4;4 267.0129_98.6 0 23782920.9 14360086.2 13998594.6 4091519.2 1038887 1884060.6 1464227 1988424.9 1190077.9 0 1485284.6 741797.4 552816.5 1059342.6 612900.5 1113041.7 1789837.2 1504999 1276392 1647239 1259062 386382.6 1561061.2 641255.6 19970132.3 18989149.2 327011.1 3285093.6 397081.3 1594405.2 476952 4341942.5 1419912.2 1832563.1 1776152.1 2168312.6 1089992.1 1806842.3 325345.9 1729426 994614.5 3621429.6 0 3129497 3731239.9 4223324 0 8972533.1 8922753.5 33500662.7 32614881.7 23903501.5 21899785.5 1293894.4 0 1953433.1 3374972.1 1576997.3 990197.7 2108344.5 0 0 1110070 2553777 1612981.4 2019502.7 1054438.2 1119637.5 2072197.9 0 1075599.5 1614939.3 1725400.1 20985966.6 18626574 1476350.4 2430071.1 2322957.7 1733421.1 0 2658149.7 3398532.4 1604212.2 2441046.3 1469796.4 911694.1 1154130.2 1228039.5 784531.9 1330590.4 783868.4 1135008.8 0 2598827.8 2034385.8 1350287.9 9714019.7 8996779.7 25602449.7 33242469 14723984.1 13143533.6 1519504.4 1344722.9 1470188.8 1718813 1399913.1 951515.4 2232828.5 1940664.1 2856069.5 2149813.9 1688598.2 1682949.2 1593575.6 1175882.2 803270.2 1231000.8 924299.7 1326886.1 1880979.5 1060235.3 11480072.7 1959243.4 1157601.4 2754271.2 1790236.7 1510336.4 1704095 577958 2042098.6 1099432.5 1874628.8 391561.8 0 1160249 3153908 1113911.1 2711738.8 1719671.9 1442610.5 2001285.8 1099617.5 1760659.9 2926235.7 23777868 19043193.5 31391217.1 10551567.4 9942896.3 0 0 70845.8 659241.1 0 0 1639536 310089.7 1692837.3 605634.2 2134259.2 0 0 0 5120883 1384943.8 5166842.7 2211805 0 1627329.3 1956192.4 1355584.7 27841580.9 1783894.4 1462683.4 4979800.2 3028892.3 3066046.9 4958106.2 2886047.8 2255203 1046159.5 1714832.6 1905450.3 673033.8 1964496.5 1089399.2 3943073.9 0 1439092.3 1756600.6 1963721.7 2738097.2 1156134.2 1121701 12854470.1 4326250.7 37594509 34912732.6 13570571.8 11594820.4 1880247.6 356789.6 2759505.4 2771866.6 3687654.5 1508857.2 1234866.6 0 2325710 1435124.2 0 1410673.8 2119597.3 2083046.4 1878305.2 2273492.3 1691631.4 1929455.2 930165.3 1829164.7 26648110.3 22720527.1 2039726.7 2109195.1 2375189.8 1850104.3 0 1271555.7 1310187.2 436181.7 1225344.3 1343153.1 765019.2 710472.1 1647684.2 2937170.1 1080951.7 0 578839.6 0 1558705.9 5851437.5 4249104.7 6349607 0 267.0129_98.6 C17722 Narcobarbital M+H-2H2O Unique NA 267.0129 98.6 4 267.0308_62 102969495 12421832.5 28371277.7 29248973.6 93000790 74264242.4 40227613.3 53194047.5 67459662.6 69484163.2 58721702.7 41372929.6 79347573.6 66255253.9 42761418.4 74271922.6 52699126.3 70428196.4 69760793 25943229.9 74371527 63440237 46257365 47527246 56043811.1 22264845 23631895.2 45233000.6 73668764.3 73242903.8 72370690.3 55829275 74222601.1 61227656.7 76186664.3 76309379.3 74072171.4 72645067.1 39089800.1 79118235.2 117104082.8 72317992.7 81661491.9 97765025.3 77744579.9 86898159.8 106543331.9 106469011.1 27696196.6 26548050.5 16287082.9 8373173.8 17657387 20108006.6 72310150 85489768.1 67336045.1 82015379.8 73699994.8 59581582.4 74767023.8 64428397.8 73515872.7 55617548.9 59774714.7 95962952.2 82680683.5 58912231.5 90862959.2 81296902.1 86920314.2 75023644.3 86860567.7 82007689.5 17586210.6 20159297.6 78611391.3 71760587.4 74919537.3 76072203.1 78396795.8 66058087.1 116192644.2 65574958 84059051.1 67184872.7 69331546.9 66524618.7 49060964.2 52046344.7 66948048.3 73213812.7 44829869.8 79392111.7 88706829.4 62723107.7 70057080.4 17545803.3 18848989.4 2985385.7 5365724.8 16205335.5 17902337.8 50431168.8 80451565.6 57298937.2 54425221.8 74365644.7 98235301.8 92074789.7 74476041.6 67634554.4 77036836.3 46467719.5 86727281.9 48670936.2 85031485.8 54579850 60596327.4 56104502.5 70099601.2 76388970.2 79157318.8 21158741.8 87028045.6 78656989.1 96080757.8 64162751 54699676.1 59996866.2 56898203.7 71706840.7 94914715.9 74231962.8 94192410 69717148.1 56462067.8 76237494.6 63710111.4 104320371.3 23590553.1 51054916.6 44973709.3 75803482.8 76745660 82598101.9 24478468.8 26145289 9130006.7 8266759.8 33159726.9 10491631.9 51718086.5 55760085.6 72014778.2 44188432.3 98862440.3 34684136.3 36528811.6 91238333.3 85163764.9 86484468.8 63837501.4 86969056.8 86900269.3 93211458.5 63709311.3 77067956 62506398.7 74516452.6 66006317.4 75322106.1 66549325.7 21741504.4 13299174.3 82193249.5 98102858.2 65253871.1 64580841 85754631.9 84359476.7 71422648.5 62237687.9 55946335.7 60905224.6 75813473.6 32943644.3 66009437.6 58704074.7 82292582.9 68242545 68622407 82827140.8 64800752.3 66272803 70196562.9 26196588.5 25148944.8 3738133.2 8248152.5 20744601 24345090.8 77429887.6 73282716.5 68286426.8 70751026.9 76477196.4 54514914.9 65228350.5 96077884 80237179.8 82364058 71094549.6 79127793.2 86692996.3 80306925.6 75446913.9 46444213.9 86399908.2 53429054.4 81766750.1 84905266.4 23177624.9 21421944.1 85801224.5 72555034.1 57414079.4 24418478.3 74031954.5 76330107.8 74350044.4 32017569.4 69911881.6 75548285.9 49854416 80115088.8 74117984.1 33955439.2 57585841.6 88432305 46440705.4 80364003.7 69470288.9 18912280.3 18796723.8 11779528.1 84938853.3 267.0308_62 C00389;C02806;C03347;C03662;C04674;C07516;C07518;C08577;C10068;C10072;C10078;C10079;C10105;C10177;C10192;C15031 Quercetin;33457-Pentahydroxyflavone;35734-Pentahydroxyflavone;8-Hydroxykaempferol;35-Dichloro-L-tyrosine;2-Hydroxypseudobaptigenin;3-D-Glucuronosyl-N26-disulfo-beta-D-glucosamine;Enflurane;Isoflurane;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+H-2H2O;M+H-2H2O;M+NH4;M+H-2H2O;M+H+NH4;M+2ACN+H;M+2ACN+H;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple InChIKey=REFJWTPEDVJJIY-UHFFFAOYSA-N;NA;NA;NA;NA;InChIKey=JPGQOUSTVILISH-UHFFFAOYSA-N;InChIKey=PIWKPBJCKXDKJR-UHFFFAOYSA-N;NA;NA;InChIKey=VYAKIUWQLHRZGK-UHFFFAOYSA-N;NA;NA;InChIKey=YXOLAZRVSSWPPT-UHFFFAOYSA-N;NA;InChIKey=ARSRJFRKVXALTF-UHFFFAOYSA-N;NA 267.0308 62 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 267.0588_59.2 0 0 0 0 55119035.1 0 4498962 0 7864644 0 0 0 36454445.5 11896335.2 0 0 10344182 0 0 0 9269040.9 8570132.3 13131194.2 0 0 0 0 0 0 0 0 0 0 3757134.7 0 0 0 5431670.8 0 0 0 0 0 0 11418330.5 7776973.5 0 65338645.8 0 0 0 0 0 0 4104255.4 0 7226030.6 52630511.1 0 6418134 4816958.8 0 35241490.4 31347402.4 0 47105143.7 0 4096404.9 0 6255073.5 0 0 0 3547530.1 0 0 0 5162632.4 2717731 5644836.1 0 0 71876503 35529692.6 0 34994181.6 9248325.6 2219657.6 0 6246163.8 0 0 0 47723254.5 3761978.1 4323415.1 0 0 0 0 0 0 0 0 0 4023010.8 74222333 2499631.5 8076008 44151295.7 9247782.6 0 8145955.4 0 4126308.3 37283396.3 0 0 0 0 0 3716587.6 0 0 42090261.4 0 0 6776972.7 0 0 5443024.5 35091866.5 0 0 51997136.7 0 5408853.2 0 1947226.7 33052734.8 0 0 34333252.7 4902627.6 6608445.1 0 0 0 0 0 0 0 0 55797977.8 6212649.4 0 0 9673705.5 40274050.2 5576941.8 9023468.3 8014678 0 0 0 0 0 6743592.2 0 7357970 6598880.6 9527706 10901402 0 0 0 0 7344685.2 10648379.6 0 0 34741079.1 7427320.6 11433344.6 0 0 0 0 15084830 5961898.4 0 0 0 51982105.5 0 0 0 0 0 0 0 0 0 0 0 0 0 67652944.2 0 0 31894551.1 0 0 0 25181411.6 501889.2 0 32408834 0 33303422.1 32135447.3 0 0 0 34425055.4 20789025.2 0 36433654.5 54689518.2 134104.5 29718192.2 0 29064792.8 29589823.7 0 21656737.2 0 0 0 116494.7 0 0 0 0 0 0 0 267.0588_59.2 C00299;C02067;C11203;C16745 Uridine;Pseudouridine;Cefozopran;SCE 2787;Spongouridine M+Na;M+Na;M+H+NH4;M+Na Multiple InChIKey=DRTQHJPVMGBUCF-XVFCMESISA-N;InChIKey=PTJWIQPHWPFNBW-GBNDHIKLSA-N;NA;NA 267.0588 59.2 4;4;4;4 267.0763_75.2 0 0 0 0 0 0 12833226.8 0 0 0 0 23199873.8 0 0 0 0 20254105.6 0 0 39337783.1 0 0 14358760.6 0 33819141.1 0 0 0 0 0 0 28107535.6 0 0 0 27133804.2 0 33167585.4 0 0 0 0 33137480 0 0 0 0 0 0 0 0 0 0 0 1623969.8 0 0 0 0 0 2825492.6 0 0 0 0 48524105.9 0 0 0 0 0 0 45876616.8 1878104.7 0 0 0 0 1708381.2 947237.3 0 0 0 0 0 0 1680295.8 3549852.9 0 1202642.7 0 0 0 0 1558904.1 1404988.9 0 0 0 573021 0 0 0 0 0 967295.6 0 27042.2 0 0 0 0 0 0 266062.6 37121071.3 0 0 0 45633322.7 0 1986460.8 0 0 0 552680.4 0 59955.5 0 0 336792.5 0 0 0 0 0 17441023.6 0 1494488.9 1576150.6 45865902.1 34522415.2 34314100.2 254723.1 127702.9 0 0 0 0 0 0 0 0 0 4131767.1 2823530 73275854.2 0 3198024.1 2863498.5 4360805.4 3242949.6 0 0 0 6912361.8 0 2897300.8 0 2841677.5 2998159.2 2916386.7 3102498.9 0 0 0 0 0 0 0 0 0 2928865.1 2907871 0 0 0 24210457 0 0 0 0 0 3226058.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2983438.6 0 0 0 4955530.3 3102359.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2499757.4 0 0 0 0 0 0 0 0 0 0 267.0763_75.2 C12120;C16606;C17879 6-Acetophenazine-1-carboxylic acid;6-Acetylphenazine-1-carboxylic acid;Carbamazepine-o-quinone;Nigakinone M+H;M+H;M+H Multiple NA;InChIKey=GONNJNYLBPEEPH-UHFFFAOYSA-N;NA 267.0763 75.2 3;3;3 267.1955_21.3 226632.9 0 160901.4 133140.5 0 3971029 1696807.2 1550411.7 2153155 4345241.5 1813620.3 985267.5 306520.6 213597.8 994933.6 805775 265411.6 750227.4 987914.1 2116505.1 1854961.1 3094288.6 1695366.3 1428391.3 1406891.8 62933 0 550266.7 3176905 1985953.8 1064390 2959755.6 2716318.1 900194.2 190006.7 1380644 440877.7 1069107.2 2374751.8 1804868.6 1784898.7 2299626.7 3097650.6 1471282.5 3928328.8 3018481.7 1179792.9 2216276.8 194206.3 199512.3 228766 280927.3 323664.9 0 1393443 1106836.5 790876.9 1126548.1 1038766.1 1498142.8 741284.7 2214953.8 1234953.7 1962111.3 629249 3741454.7 1941890.5 1364262.2 2260319.5 467699 2876010.7 438472.9 2755068.1 896987.9 352425.4 0 681073.4 3103161.8 2011626.4 3782370.2 237278.7 1950535.9 500351.3 779770.5 3469517.6 2624949.2 2787481 398271.5 2190997.8 1539499.4 424174.8 765371 484116.8 834308.9 1180078.1 2531426.5 4662344 329695.9 317690 286251.7 170404.7 229024.3 237823 1556076.4 2292744.4 956554.4 1329934 1478805.5 3409447.7 698861.3 1135993 2326096.1 2203635.9 791914.6 3209343.6 897806.3 3102275.5 297036.4 2217141.6 4204323.5 427132.6 1849430.2 2624008.4 156327.6 763951.6 1465800 1385001.9 1416395.2 446219.8 566560.5 300576.1 3555902.8 2817665.1 3317632.6 1388865.1 1180164.8 991440.7 424076.9 3159386.5 2425084 1183588.3 310932.1 1334584.4 1194939.8 3250818.7 1962868.2 146686.5 247161.1 310918.2 511486.5 545401.6 502609.1 3496431.5 604858.7 750324.8 570510.1 1562344.4 965636.4 1307471.6 1756182.6 3369255.5 2769373.2 948671.1 1804133 656496.3 1475524 2293477.9 2057750.4 5070863.8 855358.1 809391.8 1160685.8 909047 0 530376.4 1342708.7 1730009.5 625145.8 1095291.5 645842.3 5745725.3 753495.5 710420.2 808168.5 1326878.5 1117398.9 620329.7 1612617.6 575583.2 1324770.6 2014972.5 1331537 3974092.8 1735156.7 1833902.9 1214139.1 675507.7 624701.2 1414630.1 245474.7 0 281017 1332852.2 4547280.7 1615346.3 1668797.8 2067826.1 723675.5 1433236.6 686993.7 1739791.4 2173350 3198823.7 1457148.5 2270488 524849.2 3690702.3 298176.3 986233.2 3609240.1 2064972.1 1203565.8 214695.9 259405.9 4019193.6 3532926.6 3745543.5 2169646.8 1450109.9 1196186.1 487817 1364511.5 663464.8 1265049.1 721930.1 527755.9 2205855 941720.6 1250324.7 2037298.8 848440.7 2247542.4 1590759.1 272716.7 204444.3 245531.6 1028407.9 267.1955_21.3 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 267.1955 21.3 3;3;3 267.2107_26 3343383.9 5828932.2 7515034.3 4060496.4 1933889.5 5321613.1 2436127.5 9444174.1 2743616.5 5449368.2 8527870.7 496738.3 35428.8 0 4196234.4 44114 2668091.8 10886740.6 16757056.1 2151256.3 2207765.8 2767698 1409790.1 9563619.8 1656493.2 3946631.7 7343834.4 7353710.3 2586111.4 10483791.7 4730804.5 11476940.8 13446926.5 518733.1 1221301.5 10949320.8 10919037.2 0 834900.3 3482739.2 301674.7 1614353.9 5130345.8 829467.2 5467971.8 6539588.1 1812652.6 537114.9 3873437 7864857.2 8087109.9 6224284 24781187.3 7646870.1 3628911.7 7113529.3 1775531.1 1946408.5 2493762.7 3329055.3 5069519.5 8948088.4 6202463.6 2506616.1 6267092.1 2338463.5 3408949.5 1779617.9 2959168.8 703086.4 9481383.1 1828495.1 4279021.4 970616.5 8665720 5283465.7 279983.8 0 4432837.1 8370561.7 2170082.7 0 5007905.4 807145.7 3300146 3882186.3 2952521.4 4175080.8 3836544.1 0 2290053.6 6519078 3056804.8 2152390.6 2275846.9 5105056.6 2321578.1 4751363.4 5460857.1 7359030.3 2987205 1142648.1 2622101.8 762015.6 6614869.3 7705155.4 1515003.5 2575075.1 2868271 6586937.9 1559086.1 3441955.3 2967690.2 3066286.6 10938891.8 1322158.6 8017599.9 8400370.9 3240168.1 0 1763971.5 15883074.7 3518012.2 0 1937652.4 2428348 5843700.5 6549358.9 5183144 5668755.3 3696294.5 9882365.4 2395551.9 8255695.1 0 4679220.2 1087984.4 0 1534215.3 3524236.9 7739069.9 2752513 993929 2032022.8 8454199.1 1883162 852376 20744224.2 7769230 6646844.8 6518698.9 1975419.8 1697410.7 5166356.5 272718.1 2577399.8 733146 444243.4 0 1380145.5 2768399.9 2370676.4 6533857.4 1356324.8 12137143.5 2056508.8 1645633.7 1718565 5042696.7 668157.1 1328598.8 40557.9 2253993.6 0 8575901.4 12159941.8 9262020 1155620.2 19455967.7 7080273.5 1967254.9 862811.6 1568826.4 4995002.6 6670116.9 5276822.2 8978486 834848.2 11915703.9 4627816.1 1191627.4 3090723.4 9653015.4 7477813 8855001.1 7642136.1 5841148.3 8386949.8 6978893.3 6010616.2 0 3323678.5 2761327.1 3704873.7 3295528.1 2766984.4 6763758 0 3019723.9 3915762.1 6580171.6 2481636 5051400.5 2819449.1 3076754.6 2896050.2 4594394.4 8835526.4 2818491 3170922.6 4583077.7 5984187.7 30644533.3 6230026.9 3257302.9 6920429.4 6769112.2 3473956.9 2641571.4 3534343.8 7121972.2 2982041.8 3368210.1 3106059.1 0 2034630.7 2698658.5 7768257.3 5350437.8 2266162.4 3356226.2 3904623.8 3778491.5 0 4901009.3 6650150.9 3493097 267.2107_26 C15908;C16340 Chlorobactene;beta-Isorenieratene M+2H;M+2H Multiple NA;NA 267.2107 26 4;4 267.2317_21.4 931239.6 5806269.6 171102.2 0 5043664.5 1484534.4 996866 5114449.1 2043244.2 5414371.5 2259083.8 2441034.2 1012096.4 0 3632435.7 1018263.5 2765260.6 3254568.1 8546998.2 542255.1 1766035.5 586546 424995.3 2743534.6 2558141.5 0 0 4435475.6 914275 3014487.1 4115762.9 2925823.9 6648229.4 216511.4 1365760.3 7957146.2 3671895.1 1566823.4 2167932.9 0 1168875.8 1587332.1 2898228.1 2728683.2 3036655.3 3046893 1496201.4 1775044 0 0 7063526.7 7057209 468290.2 392494.1 560507.5 621387.7 1427229.4 3779515.3 1646106.9 3315107.7 2438649.1 3757435.9 2891033.2 1149708.1 3016489.6 743530.3 645120.6 1170838 3910146.8 3407926.7 5205173.7 1741534.6 653900.4 0 611989.8 622076.6 0 0 3213538.3 564154.3 5504456.8 562568.4 754553.5 731131.5 2475458 815205.7 3180075.9 6048844.2 3901978.9 1058008.2 2137955.1 624071.6 3080137 620719.4 0 2114708.9 668006.3 527752.5 527098 9803216.9 4410745.4 180080.4 130113.9 2018332.4 4359731.4 597506.9 3424574.7 2371044.6 1947168.8 5804405.3 2281010.6 2094437.2 2536022.3 1260175.9 10424196.3 1117746.6 3051436 3315227.5 3530230 2577329 187977.4 9561188.5 1297880.8 154047.6 867362.7 2574440.1 1737289.6 2442891.6 3750759.3 650731.7 492824 4100012.9 4103271.6 3051598.1 0 1570460.1 1831030.2 343273.7 3236860.5 2782149.8 5427677.2 2019260.1 1839499 133226.6 3370300.7 304171.9 176083.2 227174.3 129260.7 550559.5 470225.1 531828.3 1782941.3 2917065.8 915676.2 1389722.8 1796819.6 1426054.2 837072.2 1109298.6 2559317.5 810609.9 3701559.2 1980481.6 572102.7 3204143.3 537988.9 0 3465723 2019688.3 1262344.3 483321.1 655014.8 0 1635835.5 7527060.8 5596639.5 733177.9 10674830.3 6191640.6 4912050.2 821208.1 1056259 2491532.4 565010.2 1272137.4 613006.8 1150078.3 3840250.4 3992129.1 3003406.8 2907899.9 8227208.9 4733264.6 3759762.3 2268417.7 460425.1 606758.8 2603508.6 4999489.6 0 45475.2 1272030.8 1314933.1 1280908.7 3315848.6 5187752.3 2841127.6 2226603.1 1449440.1 2085973.3 661642 3867127.8 1160234.8 3400458.3 190247.4 203351.7 7854748.2 2442384.8 3937178.6 5837933.5 5350058.8 0 115478 1017307.4 1062701.7 5086124.4 1457020 694234.5 1351531.4 9565659.9 2558771.2 1095175.9 0 88529.7 1187317.6 1450122.9 5607020.4 2581679.1 2552009.4 1402176.5 2428101.8 1346242.9 71287.7 174570.6 5028191.5 1387040.9 267.2317_21.4 C18862 Hydroprene M+H Unique NA 267.2317 21.4 3 267.2683_26.3 88014603.1 88056110.4 92198151.7 88159536.2 151575126.5 138137663.8 108754010.6 149920535.5 168066151 239318432 120026882.9 154549658.4 180015979.7 118060998.6 130773325.3 192997078.4 168956298.2 181144163.7 183593115.1 248685556.9 316738616.9 202484908.4 115398957.4 165349353.7 201605429.4 99662330 94458059.3 192317017 192024746.1 122281838.9 223955084 147572652.2 159547363.2 259103173.3 122794011.9 142124818.2 215934507.5 204594657 133118636 189004953.2 107621207.7 168494949.2 205913423.3 201116635 189069063.9 137098551.8 217422604.9 111522499.2 103477833 98689893.3 100356181.6 88297275.1 79256301.4 89032068.4 178611835.6 144465345.2 219558102.8 239849632.7 97542677 170995842.1 161208507.8 184846313.2 137715036.7 158720431.6 167280891.7 249324735.8 101651597.6 163278074.4 188339288.5 273380328.4 190278079.3 214875673.2 139406394.1 220414319.9 99181420.2 90613674.5 131224968.5 157900641.9 196549660.4 247018703.7 140650107.9 149011820.4 170318207.2 156103990.6 137524436.6 89854234.8 159244054.3 144322580.1 195972631.3 196564850.7 136515029.1 190692941.7 167642292.2 176645713.4 189396865.4 181758944.8 216325015.2 79951385.5 71118560.8 69059536.3 63487471.6 71821025.1 76892396.8 135099453.7 253999292.4 193044609.2 172189940.8 164799575.3 229350344.5 211602795.2 131955569.5 163369432.8 151407852.3 167026913.3 221917107.1 139634025.2 160198437.6 155398593.6 200068235.9 188450105.2 124399684.2 197748972.1 176677261.3 71088051.9 189980510.2 220187989.4 96964068 165293692 203247070.5 165831313.7 135567215 207677484.3 158530885.5 177833884.7 180752792.3 194361031.7 174873153.7 23832968.8 180473818.1 196535485.6 147077922.1 197598713.4 124559038.6 131336033.8 178689976.4 205547280.1 56682057.8 53038246.5 96110231 76397639.1 47028691.4 63577743.3 163749859.7 126112394.9 134473555.4 131998554.4 212049140.5 162825524.6 167047294.3 210837006.8 138817598 130214100.4 159912223.3 265379056 148744374.1 203327098.5 225878176.8 224645717.8 144392851.6 183531835 198575650.3 150170443.7 130243775.1 84681405.2 107698399.1 143282671 230570378 154382114.3 255587445.6 136736395.5 141493285.9 143369400.3 171933017 233130118.5 224755049.9 193321883.2 177409252.5 165460759.5 137221618.4 193480835.1 123152458.4 161155803 166046429.5 211645860 252976746.3 157050492 79542869.7 67049499.8 93847196.4 100205036.8 83677285.5 80213787.4 205172409.5 150495393.1 111860652.7 188852397.1 173993445.5 149583682.2 135362827.2 215693569.1 163010521.2 182107342.9 137639170.5 141322753.6 194221481.4 173350101.4 220137203.6 201790436.7 207356614.9 159686776.9 234615484.6 162931231.7 54743183.7 54376383.7 148888913 160304270.3 151861789.8 156311704.1 223416778.2 169510352.7 249875882.9 186926316.5 160850253 181401742.9 30094443.5 181185220.5 123186984.4 176106095.8 167255220.9 192429567.8 147771662.9 191675275.3 168838596 56951103.9 56431893.4 96360761.1 181352187.4 267.2683_26.3 C01530;C20356 Octadecanoic acid;Stearate;Stearic acid;Isooctadecanoic acid;Isostearic acid M+H-H2O;M+H-H2O Multiple InChIKey=QIQXTHQIDYTFRH-UHFFFAOYSA-N;NA 267.2683 26.3 2;2 267.8531_54.9 9313014.4 0 0 839447.2 0 0 3694718.2 0 0 677621.2 0 0 1202081.7 0 1804444.6 3278292.3 0 4897630.8 0 0 3048662.2 0 884728.8 734365.7 703577.5 0 0 0 0 1386283.4 0 2604793.2 0 864396.9 0 1505150.1 0 3378522.2 0 1437743.8 806529.8 0 670100.7 1785835.1 6958294.4 0 0 711830 0 2444889.5 1042550.4 6132417.8 0 4344274.2 0 875704.2 0 0 6853114.7 0 794931 948749 0 0 0 6744772.9 0 697887.8 0 0 0 0 0 0 4882393.1 0 866286.9 0 772330.7 0 4655118.7 0 0 0 0 0 1964232.7 0 0 0 600032.5 0 586129.6 3618029.8 1298531.2 0 875366 779327.5 0 0 887903.7 977543.5 716456.4 0 1155067.6 0 5093869.4 671710 775146 0 0 0 0 0 543296.8 724731.5 0 2995736.4 0 0 0 0 949130 3500457 0 1933274.3 0 0 0 1542644.4 1750553.1 0 0 0 0 0 2923161 3259967.2 1570372.9 1653405.6 0 860780.1 0 6011481.2 8685073.8 0 0 0 0 4300775.9 0 0 0 0 0 0 3517667.1 810877.8 273883.3 888983.8 0 0 3190782 0 0 4976196.2 0 587314.5 0 3237303.2 0 4760440.7 0 0 335733.4 0 0 0 0 0 0 0 0 0 0 0 0 1653105 0 0 0 0 0 0 0 525649.8 0 0 0 0 0 888856.9 0 1014746.5 0 0 0 0 0 649320.4 0 0 0 0 0 7767043.6 0 0 1062199 0 0 1170296.1 0 945378.6 2751330.1 0 2252442.2 0 0 0 0 0 0 2091692.5 0 0 5546444.8 0 0 725094.6 0 1224524.1 0 0 0 1130972 0 267.8531_54.9 - - - - - 267.8531 54.9 4 267.9307_52.6 6116062.9 7437454 5247231 7082552.8 5557344.1 2264193.1 3628215.3 7801152.1 5393962 11367623.8 6722828.9 3216650.1 3796025.1 2729868 2211910.7 4405265.6 1477232.7 6686654.5 5717558 5633384.9 5408244.7 9238300.8 2227573.2 4219480.5 3724359.7 6104607.1 6243574.2 5288237.9 5684776.1 4810238.4 1609812.5 6005207.2 2488950.8 2043637.9 8213343.5 3146154.3 2119111.8 2221124.5 3991659.4 3679890 2487087.1 3293149 2818148.8 3349691.2 2827710 4048545.5 4800886.7 3169545.1 5995453.4 4248180.8 7320078.9 6876960.9 7279807.5 6676085.8 3864783.6 2816119.5 2732672.5 3593734.3 5723483.4 3769500.7 6008171.4 10399000.6 3968889.8 3205567.6 6099349.3 4678066.5 3663564.9 3220164.6 4382931.7 4539500.2 6479779.4 4298464.3 2757385.5 2131031.2 6228398.6 6669683.6 2565943.9 4651321.8 2483631.2 7676620.4 3699809.1 3916481.9 3775949.5 8269333.7 3638255.4 4276469.7 4728067.5 2844109.3 3893019.2 2671737.9 3028983 3183724.3 4826217 2714073.2 4365849.8 2905577.6 3937414.1 4159518.1 7258268.6 13012361.6 8753599.2 5042099.3 4903940.8 3208292 4165907.9 3503541.9 3838848.2 3601734.5 2503222.3 4391652.4 4115807.4 4459648.1 4379646.2 3995052.1 4631941.8 2811244.3 4140655.3 3169659.2 5864415.7 2336187 3348745.1 4951297.9 3449441.3 4789901.7 3819211.4 7386380.5 2152986.4 2977191.9 3997716.8 4787937.9 2980035.1 3402146.3 9396913.1 5436934.8 4077366.2 4813210.2 5502114 0 2782774.3 3748895.4 3089693 2665881.5 4944424.7 3594819.9 5699967.6 5161061 9495483.7 10477726 12913320.7 6325788.3 7171566.2 2051997 5554134.9 5259597.4 2685495.8 4643073.3 2738726.3 2869110.9 4035413 3617607.1 4041018.6 4149941.5 3446003.6 3715198 6169025.3 5579791.4 3547752.2 4641457.9 4628728.2 2481344.8 4062317.5 3562523.6 4107193.5 12606318.2 2752240.9 3475891 4710357.1 4837136.7 6491553.1 4788465.3 5234846.7 4189981.5 3041117.4 3886372.4 4584188.2 4144625.6 5117435.6 3722757.2 5341632.7 3669038 2601197.8 5220796.4 4665725.9 4379532.9 4030595.3 3267284.7 10023081.3 13137676.9 8280052.4 13267915.5 5814910 6088900.8 4197683.5 2790040.9 7089416.7 4305822.3 5156988.2 4856385.4 5162463.8 7439152 4221478.4 3370620.8 4923978.2 4707391.9 5682281.1 3765208.8 3949505.4 3244491.6 4868157.5 6014196.7 2364466.8 6666661.2 6282699 6517834.2 4353892.9 6127104.5 4187293.2 5307930.8 2073745.2 3943331.1 3030853.3 7929118.3 2526442.4 1562134.4 0 3220816.4 1614923.2 4856430.1 2857622.5 3250463.9 3634826.5 3283334.4 1405011.5 4441610.8 7169831.6 7302771.9 2521542.9 267.9307_52.6 - - - - - 267.9307 52.6 4 267.9365_52.6 0 0 0 0 0 0 758959.3 2322084.9 0 0 0 1875394.9 0 0 0 1367476.7 0 0 2429903.1 3374401 0 3106848.3 0 1478056 3930316.4 0 0 0 4654935.1 3803676.1 2596444.8 3411910 2926575.1 0 3483430 0 2341698.5 0 3455077.7 2337533.9 0 0 2427652.1 0 0 4075645.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7573649.5 0 0 0 0 0 2828419.5 0 0 5167474.2 0 0 2263130.8 0 0 0 0 0 0 0 0 0 0 2258044.2 0 2580768.8 2680864.7 3111001.8 2549781 0 1669846.3 0 2054721.1 2109248.6 2012937.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1832184.1 0 1379763.8 0 0 0 5092208.2 2481884.9 0 0 2441536 0 2520164.1 0 2795214.1 0 0 0 5640384.9 0 0 0 0 2346481.9 0 0 2074447.7 0 1760334.7 3573902.4 0 0 0 0 0 0 0 0 0 0 0 0 0 3376252.6 0 0 3773225.6 0 3267158.4 0 0 2974542.9 2183026.2 5327657.1 0 0 3896722.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.9365_52.6 - - - - - 267.9365 52.6 4 268.0248_62.1 2464568.3 0 0 0 247205.4 0 894846.4 685431.9 680678.4 2720993.4 1614332.8 1210152.3 1370601.7 1461004.1 1227031.3 1427884 1007593.3 0 1188082.7 0 2151950 1401413.6 1088672 1677941.1 1926696.5 0 0 0 841707 2981549 252249.1 2586523.4 2694721.1 1043493 1091786.9 1123056.5 2898038.5 1998210.3 0 0 2498266.3 536769.2 1160797.5 2041221.7 1117471.4 831275 1001465.1 2365829.4 0 0 0 0 0 0 2114574.3 1528365.1 1005236.2 0 1905636.9 1062495.3 0 2728883.9 752423.1 1066129.3 601857.7 1553522.1 809703.1 1949552.1 0 1310141.1 2812487.6 1917605.6 2203951.2 3363.8 0 0 1668099.9 0 1958931.6 1916782 1677316 1612341.4 0 1249395.9 1594594.9 2209975.7 0 389437.1 1635945.4 0 2041702.7 864401.9 1221834.4 1594955.3 2323281 1447142.8 0 0 0 0 0 0 0 0 1083617.3 1109957.3 426323.7 0 2499439.8 1855560.7 1800273 1362806 0 2125323.7 2314849.6 653263 1563243.4 1830626.2 0 1300168.6 4002117.1 1144594.2 847822.7 0 944679.2 962551.6 0 1323008.2 1293447 0 690214.4 3242134.4 978707.3 1264846.9 1050396.6 2012846.3 1762271.8 0 951355.2 1940026.2 1119135.2 1268608 0 1457036.1 1546040.9 0 0 0 0 0 0 0 1433670.4 0 2453008 723167 2695590.4 0 1778496.8 1964357.6 435418.8 0 963482.8 1079925.7 3537549.1 1915718.8 2011857.4 1370121.1 834605.9 1086386.2 0 840228.6 1217101.9 0 0 984959.2 1544765.7 0 630674.7 1439057.6 2044711.1 1719242.7 912034.5 1200677.4 0 1221537.2 0 0 1235427.3 0 819740.1 0 0 0 3596556.2 1912554.5 0 633423.7 0 0 0 0 1179708.9 4084324 0 0 1432928.6 2846369.7 1749430 1450615.5 1700304.1 0 0 1326487.4 0 1359005.2 748942.7 2861240.7 1738771.4 1833605.6 0 0 0 0 824723.6 0 2560289 0 699684.7 0 0 0 1169864.1 1214835.9 0 1765125.3 0 0 1202538.8 1231283.4 0 1102510 0 0 0 0 1003089.2 268.0248_62.1 C18874 Norflurazon M+H-2H2O Unique NA 268.0248 62.1 4 268.0605_67.9 0 599745.1 327042.9 233695 2020956.3 0 0 0 0 0 1435931.9 0 0 0 0 0 0 1040149.4 0 0 0 0 0 1919284 0 405720.9 475225.1 838754.1 0 0 0 0 0 0 0 571539.1 990882 0 0 0 0 0 0 0 0 0 0 0 129567.9 0 0 586482.7 429931.1 1352416.5 0 0 0 0 0 0 1025384.1 501785.5 0 675505.9 566489.9 0 1690814.5 0 0 1834843.6 1612021.5 0 0 0 168106 571281.8 0 0 0 0 158537.9 0 0 0 0 0 1233337 1031613.1 0 0 0 0 0 0 0 0 0 224545.1 123867.2 2118007.1 0 1074631.8 776394.6 0 0 1549938.7 0 0 945011 0 0 0 0 0 0 0 0 346307.8 0 1736238.7 0 0 0 427680.2 0 0 0 0 0 0 0 0 0 0 0 201278.5 0 0 0 0 0 0 0 0 0 0 271361.1 184555.5 0 1709302.9 514575.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178774.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208275.6 299412 0 0 813184.2 369052 0 0 0 0 0 0 0 415323.2 0 0 0 0 2159804.2 0 0 0 0 0 0 0 354490 635485 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353683 0 0 268.0605_67.9 C19264 2-Methyl-1-nitroanthraquinone M+H Unique NA 268.0605 67.9 3 268.072_69.4 2166494.7 1840479.9 1747156 433008.4 3085624.4 6996989.1 4253906.2 5238072.7 5084701 5885163.6 602057.9 5163097.8 6834506.9 4682778.7 6768981.7 4606058.6 5543122.6 3759637.4 0 5765545.3 2781539.9 2921466.1 5709956.7 0 3189050.3 1091466.3 510296.6 7240405.6 5475953.8 0 7648154.8 8115055.7 739939.8 1734544.9 3969357.2 495582.1 0 3255027.8 6354810.9 6383395.2 3066294.1 3945511 8674666.3 4354703.4 3337384.8 7448219.3 6505616.4 3014521 950152.6 525228.6 3394746 3956616.8 0 338412.5 3594873.7 5639478.6 5448331.5 7478904.4 4316906.9 5717197.1 4720647.1 1214204.6 6211442.5 3304917.4 1745558.8 5241602.6 7664934.5 7050643.6 4216468 5787337.4 874702.6 5897091.8 5026475.8 6226114.1 526231.2 707892.9 1331621.5 4427153 4971484.6 5809017.4 1404131.7 5218750.7 5883106.8 6087306.8 3699229.5 5739143.6 2769113.5 3995187.2 5896261.6 7003505.9 3418133.1 0 7340155.1 5350608.1 3298798.4 2699971.6 7369326.3 3277.1 0 2579614 4128916.9 577577.1 541146.3 3131183.9 4515564.9 3994851.9 4081810.1 7953699.8 2314647.3 7258009.4 7284905.9 4147659.8 6973048.2 4381955.3 0 5484951.7 0 654604.6 4156064.2 4329615.6 312363.1 442580 3820592 488976.2 3066541.2 4312921 2615765.3 4144250.2 669853.6 7658220.5 5195907 777073.7 5557322.5 6127518 4205737.9 0 4392754.2 0 5777443 2520052.6 4635088.7 3432246.9 3239325.6 5589315.4 4167849.4 7091165.7 1457790 1647727.5 8359821.5 2514822.9 0 0 6085498.4 497254.8 2718131.7 3275013 3036625.3 3416377.8 5229823.9 2441787.1 4202150 7459664 0 4653156.9 0 5732994.1 4899704 2874680.2 394033.4 4882192.7 5051952.9 5441505.6 4350846.2 1148963 501329.6 1094969.5 0 5649982.2 5418699.2 5016155.5 1831067.4 3364062.9 2662649.1 4840106.6 5960701.4 7244366 2405372.9 4839616.9 4901884.2 5229326.4 4582857.6 4414515 5717637.3 13102028.6 3044318.1 3060081.8 717071.1 674025.1 3726809.4 2560630 960939.7 0 2928674.7 3333977 5080583.6 4704839 5030952.3 4914397.1 3663113.6 0 2168224 3297682.8 10783126.1 3463552.6 6059354.2 6437034.8 3971495.9 3999860.9 4258138.9 2918049.4 6293678.6 5767361.8 1116240.8 1194160.1 6138404.1 6954840.3 1171185.8 3500348.9 3540503.2 2733959.4 3658236.4 13392979.3 4262845.3 2892130 0 2607911.6 3016273.5 3802122 0 3898292.1 2579701.9 2550292.7 3471932.6 0 0 4580157.7 1319028.7 268.072_69.4 C16635 5-Deoxy-5-fluorocytidine M+Na Unique InChIKey=YSNABXSEHNLERR-FIVUIVLSNA-N 268.072 69.4 2 268.1024_129.5 686135.2 0 2679393.8 0 898906.7 769000.8 565995 402016.5 0 479897.6 705132.4 0 0 0 588688.3 0 1204450.3 1122842.7 1477058.8 888165.5 0 631106.5 1280916.4 0 1094897.8 882129.6 1112004 1078790.2 1443889.8 887394 1216699.4 679755.9 769055.1 0 0 47857.9 0 864532.3 0 576823.2 0 0 730793.8 636114.3 0 1887622.5 1088299.6 874541.9 0 0 0 0 0 0 0 1032802 499311.8 303892.5 1191433.1 1744047 1103249.5 1745038.7 1159390.8 0 1113790.3 617088.6 693082.5 442317.5 1623004.9 1884462.8 906510 881542.3 565487.3 0 147838.5 0 505747.1 944340.1 1707351.8 0 561985.8 1635513.6 1295909.3 211447.8 0 1228645.7 0 0 1843302.9 547292 60543.5 1159581.3 1269804.7 0 599199.3 1351567.2 586735 0 909907.4 0 0 685387.2 2189515.5 642804.7 1397604 1056115.9 729331.9 0 859703.8 920085.4 1512048.1 2200328.5 2132893.5 1571287.4 993067.6 0 0 605102 0 630635.3 739927.3 590154.3 702417.4 734589.2 0 0 1982594.1 579056.1 370972.8 612450.8 475527.5 1733351.5 1351233.9 691634.9 1325247 845739.3 261605.1 0 999309.8 0 414222.7 0 1171457.3 877325 684653.3 900842.2 0 0 0 0 0 0 354651.4 896646.7 802490.9 335123.2 0 1654225.1 274674.7 0 0 0 474510 0 0 709419.2 0 597092.3 483424.6 1879458 1245325.1 0 569431.1 0 258201.3 837242.1 1807204 0 0 1565832.2 870682.8 2018706 1061803.7 1031181.7 981979.9 0 331058.3 0 1496749.3 0 0 799422 0 0 1880045.5 831006.1 0 0 0 0 0 0 1885291.2 772087.1 1049072.2 0 0 1097987.1 1244880.6 677580.7 705261.8 549384.8 1494541 970917.3 677903 1718974.7 824575.9 1237214.4 0 868861.4 617034.3 0 0 0 687935.6 1105142.8 727655.8 553279.1 606514.6 0 2523316.3 0 0 1031401.2 0 0 249109.2 0 1346596.8 921045.3 1179499.7 623380.4 0 0 0 0 0 268.1024_129.5 C00212;C00330;C06469;C07210;C08507 Adenosine;Deoxyguanosine;2-Deoxyguanosine;Neuraminic acid;5-Amino-35-dideoxy-D-glycero-D-galacto-2-nonulosonic acid;Zidovudine;Azidothymidine;3-Azido-3-deoxythymidine;AZT;Miserotoxin M+H;M+H;M+H;M+H;M+H Multiple InChIKey=OIRDTQYFTABQOQ-KQYNXXCUSA-N;InChIKey=YKBGVTZYEHREMT-KVQBGUIXSA-N;InChIKey=CERZMXAJYMMUDR-YOQZMRDMSA-N;InChIKey=HBOMLICNUCNMMY-XLPZGREQSA-N;NA 268.1024 129.5 3;3;3;3;3 268.1402_43.8 3516804.7 27609450.2 868322.9 4955282.7 26949153.6 11742616.9 6187972.7 12730414.1 20023133.2 36422435.3 8810648.4 11666345.7 16960299.4 2746074.9 4605669.7 13166465.4 3348539.1 50156710.3 13753254.3 21793003.1 8384663 13099264.9 5791068.2 7696228.7 8666162.4 2550386 4325227.4 72863352 8227614.4 13826656.5 8558664.3 16198005.7 10519596.6 15212919.2 8007124.3 3390841.4 3703014 2614940.9 11533309.5 27779039.7 3568458.5 10000613.7 5619861.4 14996932 4159995.9 14390930.2 13885580 12648099.2 5413738.9 2751802.3 42343588.2 66123060.1 1521510.3 3255706.9 8698901.2 8831601.3 8378161.3 17809511.7 6464393.6 15682008.6 23954799.8 11515834.9 14961777.3 6440474.2 9871245.4 15389341.8 11348776.2 18913383 19638739 9130468.4 8271127.5 37386340.8 5887420.7 10518852.6 2794295.9 4983047.2 2038003.3 11507858.3 8651640.4 14967580.2 3271822.2 6507440.4 14980874.1 5771420.8 11612767 5204188.8 10072164.7 8174278.2 4949427.5 28229976.4 0 9120256.9 17233073.8 9446227.2 2482050 4274017.3 38340033 2515876.8 197302.3 53464330.1 50339244.1 4527507.2 4926390.1 4179352.9 10945273.3 9994043.2 11312393.9 40332241.2 7415265.6 24536535 8019123.2 11805199.8 23960426.3 5525239.6 22659794.8 4403550.6 9320909.4 7828957.3 20030495.5 3583413.1 4565685.6 6086387.9 22144834.9 4169090.6 7206223.6 24227594.2 7135883.5 21224668.7 7029233.3 23651778.7 6702418 12425474.9 17802477 17500045.7 11421974.3 4136591.5 7964190.7 0 5000217.2 2953401.9 5661069.7 10575070.2 7432969.1 3335895.8 7057659.6 22562431.7 4912559.7 2735890.2 72605364.7 54363533.5 4024120.6 1493518 19099918.5 6351911.6 10234040.3 6732213.9 12170414.9 9648729.9 14962311.1 11612211.6 25093242.3 41683289.4 4561049.5 14066122.7 24258734 10861320 8649019.2 10538302 8859601.6 3142428.2 5963892.7 13839360.4 7936204.1 3330077.2 2482306.9 5397047.9 6166354.7 7004391.6 4908575 11971472.2 10874902.2 3210858.2 5644708 9000326 44866345.8 8578258.2 11615583.3 8782227.8 13256773.4 20051651.1 19736743.7 10783036.6 18699992.5 58488466.5 17638650 3394781.6 1524567.1 2811617.4 49392656.1 35766701.1 4409431.2 5513485.9 10053387.2 10138811.4 13693818.3 9885561 20434360.2 9952987.8 16921718.7 7817949.1 9772747.1 10343432.3 89279491.7 6104364.5 15575493.8 7391122.8 11692081.8 9155187.7 14919611.7 8020830.4 24535082.7 5721444.4 3901237.5 3008652.8 9635564.9 27739076.6 9882658.8 11254153.7 3695433.5 34612622.8 10177830.6 29050634.3 4428001.2 5914913.9 0 10087713.1 9788956.8 8583413.6 11918339.8 11502958.8 10077566.4 13914700.1 19579989.4 4475535.2 4260693.4 24310464 6688346.8 268.1402_43.8 C02571 O-Acetylcarnitine;O-Acetyl-L-carnitine M+ACN+Na Unique InChIKey=RDHQFKQIGNGIED-UHFFFAOYSA-N 268.1402 43.8 1 268.1544_31.4 1083345.9 36037347 1466568.3 1978522.5 22669278.6 1114080.5 2962069.8 5739338.4 13496460.7 29693974.9 0 4035192.5 8806984.9 3096839.8 5621685.6 3792270.1 2546992.8 40085209.7 0 17525757.7 0 4556353 2389734.5 4185725.3 4745901.1 3249795.5 1817787.3 59032196.1 3263299.7 0 1024353.8 14008800.8 7228615.8 10114016.6 3852724.5 2468860.6 0 2288680.2 1029629.3 22270714.8 947447.8 0 2550033.1 17210581.3 2732383.4 0 1038669.7 11076919.3 985426.4 0 37160183.6 49894922.1 985728.6 0 6057495 0 0 9438806.1 0 0 7012624.5 0 4455631.6 0 4716928.3 0 0 11375834.4 0 8721871.5 425293.6 0 0 0 436272.3 0 810262.9 0 0 6818925.1 1494488.8 0 0 0 0 0 0 0 12822493.1 22295456.9 0 0 9412554.4 0 0 2487567.8 27340355.6 0 0 39330085.1 52686870 0 0 0 11789716.1 8852184.3 0 0 3407308.7 27034141.5 0 6825296.6 23010469.4 4452035.9 0 3578167.2 0 2052484.5 0 2094370.9 0 3979660.8 20452674.5 0 10973159.9 23345341.3 0 0 6491853.5 0 3125826.2 0 0 0 0 2936484.9 4478398.8 0 3095153.6 1810526.8 6051259.7 5535478.9 0 1072935.9 0 0 0 0 0 0 0 0 4877377.4 2540928 9823457.5 5804759.8 11021239.7 5301174 0 8010852.4 0 0 3034846 0 15873260.4 0 0 5398599.7 0 1341024.7 4446029.1 10235001.7 0 0 0 4616075.4 2306150.3 5501163.3 0 5195413.3 9491545 985948.5 0 4819167.6 39141239.8 11560359.3 10222430.7 0 0 11836279.1 11162039.7 8741746.3 0 59890895.8 5654074 0 2015898.1 0 44829490.9 58952334.4 0 480081.5 0 5446262.7 0 0 0 5686094.8 18874066.6 6462166.7 0 0 0 0 710720.9 5404752.3 0 3328568 12638739.6 0 0 0 0 0 0 0 11079337.4 0 1830821.3 0 11594524.5 0 3130424.8 3455639.7 0 0 0 0 4731336.7 0 8961224.1 0 21463695.8 0 1941060.5 0 2271923.6 268.1544_31.4 C10137;C11077 Codonopsine;Diethofencarb M+H;M+H Multiple NA;NA 268.1544 31.4 3;3 268.1755_27.2 6634045.3 0 0 0 0 0 0 3950319.8 0 0 0 0 0 0 0 0 0 0 9478020 0 0 0 0 0 0 908883.3 0 0 0 0 0 0 0 0 0 0 565644 1169460.9 0 0 0 0 0 0 0 0 0 8899198.9 0 9060801.3 0 0 0 0 0 0 0 0 0 0 0 0 8680670.8 0 0 0 10911748 0 0 0 0 12871516.8 0 0 0 0 0 0 5362073.9 0 0 3101346 7051270 7296452.7 0 3782697.4 0 0 0 0 0 0 0 15458600.8 0 0 0 0 0 0 0 0 0 0 0 0 0 27193843.4 0 0 0 0 0 0 0 0 0 0 0 0 2913293.7 0 0 0 0 0 3686565.4 0 0 0 0 0 5746102.7 11050299.8 0 0 0 0 0 0 1060270.8 0 0 0 3355515.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14702747.1 0 0 0 0 0 0 0 0 1730960.9 0 0 0 0 0 0 0 0 0 8057192.1 0 0 0 0 0 11547953.8 0 0 0 0 0 0 3932766.7 0 435376.9 0 0 1925327.2 0 4513157 0 0 3938249.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2646375.7 0 0 0 0 30999358.9 0 0 2988827.6 0 0 0 0 0 0 0 0 0 0 0 3279423.6 268.1755_27.2 C19047 Isocarbamid M+2ACN+H Unique NA 268.1755 27.2 4 268.2636_21.7 0 55020914 0 0 0 0 5930482.4 6779549.8 0 0 0 0 2661474.3 0 0 0 0 0 0 0 0 0 5339058.5 0 0 0 0 0 0 0 0 6994521.4 0 0 0 0 0 0 0 8007395.5 0 0 0 0 0 860903.6 0 0 0 0 71633384.3 51974170.5 0 0 0 0 0 0 870220.7 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 58511319.8 107170461.3 0 0 2929862.6 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 2753739.4 3032682.2 2990076.4 0 0 0 0 0 2878799.9 0 0 5589031.2 0 2765984.5 0 4798104.3 0 3117317.8 0 41465951.9 52777831.2 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 1609513.8 0 0 0 0 0 2056306.7 0 0 0 0 0 0 67763303.2 69976070.4 0 0 0 0 1649257.5 0 0 1143190.8 0 1258464.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1202015.2 0 0 2439274.5 3209170.4 2332991.9 964863.5 0 0 0 967486.5 0 0 1264890.3 1489633.2 0 0 73117799.7 0 268.2636_21.7 C01948;C15464 Pentadecanal;()-12-(2-Cyclopenten-1-yl)-2-dodecanone M+ACN+H;M+NH4 Multiple InChIKey=XGQJZNCFDLXSIJ-UHFFFAOYSA-N;NA 268.2636 21.7 4;4 268.2717_26 16277293.6 15206406.5 15109050.1 12969671.5 29613992.8 25666960.4 20035533.6 28009252.5 31185312.7 44470732.6 22493336.7 28495574.5 33291292.9 21248551.6 24528518.2 35971848.3 32075324.7 34201968.3 33403372.5 46709359.4 58949490 39720541.3 21067659 30085826.1 37019327.9 15727730.5 12751285.3 37090299.9 34936129.6 21980531.4 41557724.7 26684535.4 29958970.7 47381196.6 22634249 27192121.8 41357471.7 37863340.5 24790848.9 34112517.3 20256540.9 32050945.4 38155181 37530167 37174473.7 23448911.2 41728835.1 21468339.3 14631042.3 14143144.3 15209480.5 13967282.5 12940989.3 11440145.4 34805553.9 26344956.7 40498129.9 43969313.3 16750467.2 31239775.4 29741161.5 33523756.5 25447570 29766077.7 31867609.2 46553367.8 19947240.5 30557672.9 33032674.1 50348003.1 34338258.8 41171460 26445678.4 41142518 12708316.3 14552463.3 24956824.9 30186225.9 35802622.3 45193334.3 24833809.8 27713655.1 33040425 29274273.7 26367631.9 17053861.7 29952043.3 28198940.3 35766636.3 37563486 25735523.9 34461383.8 32325073.8 32343662.9 36585361.9 34153416.3 40658054 10932186.4 9866331.5 9979883.9 0 9580393.2 12317429 25196135.6 48355662.8 37223746.5 31506261.4 29564074.3 41769948.3 38074401.5 23789388.1 29977844.7 28353401.1 30777024 43948312.2 25523363.6 28951546.3 28617031.7 37378374.6 35313984.2 22342441.4 35657094.5 33297118.7 10012934.6 35961715 41120394.7 15009824.3 31291867 37261659.1 29868010.9 24158265.4 38375446.4 29271493 31860819.4 33323568.7 35266087.4 30699153.3 3058358.1 32807362.5 36594371.4 26600811.4 37257490.4 22718986.7 24770727.4 33355988.5 38898609.3 6416458.5 6152115.3 15306796.9 11619462.4 7729377.6 8634753.5 30521434.2 22735596.3 23939841.5 23980074.9 39022996.9 30737996.8 31802258.9 39188901.7 26160414.7 23834695 30179355.3 50930571.1 27587672.6 38244685.6 41987789.6 43166705.7 26139394.4 34681417.2 36541854.3 28043381 23967236.7 13895524.1 15982077.6 26206162.3 42420867.2 28645544.2 48360222.4 26069665.4 25390418 26216180.2 31920694.5 42685042.6 40751472.9 36249002.2 33627062.8 31127623.1 26036423.4 36019912.9 22551644.6 30375026.3 30828548.5 39567393 47226617.4 28568836.6 12470745.5 10018670.5 12835945.9 14664428 12919672.5 11638550.6 38503922.9 26859469.7 20082896.7 34900239.6 32532043.9 28260681.5 25017020.5 41526685 29437411.3 33927831.8 25457023.1 25582422.1 36582654.9 32584792.1 40558264.5 36108326.2 37890909.4 30235937.8 42911462.9 30813511.3 9591502.2 8344116.5 28051915.4 29743366.4 28396977.9 29753441.4 41378318.7 31735141.8 47333217.6 34565838.6 29851649.6 33433269.2 5405695.4 33907652.3 23866979.3 32074391.8 31306919.1 36130053.1 27864019.1 37167518.7 31636713.4 5971804.3 6055098.8 17316696.2 33270190.5 268.2717_26 - - - - - 268.2717 26 4 268.6703_98.4 0 1762803.5 4554349.5 5090813.6 870559.6 1022078.2 0 4434641.7 0 0 0 0 4610634.1 0 0 0 576626.7 0 0 0 0 0 2680515.5 0 0 5385790.9 6822584.4 402289.8 864941.3 0 0 0 600487.4 129279.7 0 0 0 0 3534248.9 0 0 0 0 0 491239.9 0 0 0 3800652.5 4813586.8 2906813.2 2410901.7 6585392.4 6913720.8 1124066.2 1635398.6 1785114.1 0 0 0 0 0 0 0 0 0 0 0 0 3522256.1 0 0 0 0 5812841.2 7666068.6 968151.7 1243836 868729.3 827502 0 1489471.2 0 1839895.9 0 1434620.9 1094587.5 0 0 0 0 0 0 0 0 0 0 3859621 5428426.2 3094457 2521867.9 6473593 6884494 1190094 1077420.9 2638197.6 990389.6 0 0 4229117.2 837207.6 0 1032431.5 5099029.1 0 843691.4 0 900032 0 0 680993.3 3300294.5 3147006.9 4549947.7 1037254.3 2070524.2 777008.3 4167989.4 0 0 429316 1343900.5 0 0 0 1870665.7 0 0 0 0 0 0 1541241 0 0 0 5966759.7 7467412.5 5760301.1 1743141.6 2566237.9 1898833.4 426113.5 2276693.5 0 0 1040769.6 770306 1521907.8 0 0 0 0 0 0 0 0 0 0 0 975265.8 724709 4276563.8 4637985.4 2825622.2 1156290 1145117.7 1425194.4 7087840.7 0 1339638.4 1805548.4 3136935.1 412490.2 1244818.5 5343286.6 0 0 1992172.1 1402094.6 6052904.7 1786349.7 0 2128889.6 0 3976794.8 6541582.3 5143246.8 3643390.3 2552297.6 5756232.9 7066887 1550638.2 2190261.8 1230746.6 1377102.3 0 3316440.6 2004355.2 1162347.6 1020238.5 2912704.1 0 879938 2262788.7 1812681.1 4710954.8 5873086.5 3478901.9 1426145.9 0 0 7063939 8646942 1246724.9 1408849.6 966231.4 1789483.2 7512012.6 1612014.9 1412114.5 1247528.5 1381012 3393759.7 335204.8 1104996.8 1539093.5 868318.9 3535456 1406690.9 0 0 729983.2 3563569.6 4196412.9 2531606.7 1043809.6 268.6703_98.4 C08676;C09941;C09990 Delcosine;Hypercalin B;Thiobinupharidine M+2ACN+2H;M+H+NH4;M+ACN+2H Multiple NA;NA;NA 268.6703 98.4 4;4;4 268.8467_55.7 24677105.4 17310657.1 19385661.5 20606824.6 28222890 28407269.1 26154569.6 28952345.6 29234975.2 27903825.8 26408632.4 26913860.3 25048858.7 29496755.8 25729952.2 26966633.7 26487981.5 27360021.4 29434107.2 25922638.8 25721947.3 29202682.1 27010679.2 27277333 27315550.4 20879250.6 20863666.6 23904411.8 28632701.9 30425277 25593239.2 28824104.1 25869139.9 26544917.8 30871861.1 26490063 25541100.5 27864134.6 27636662.3 25266771.2 27548714.3 26554860.1 27398492.5 26304452.3 28252726.4 28987552.1 27203952.9 24451735.7 21150725.1 20991594.1 17824557 19768042.6 0 23300711.7 25158109.4 26562899.7 24965550.2 28391110.5 29690189.4 25909510 28229097.2 27546281.1 29067385.4 28273876.9 27057593.8 30750863 27925973.3 25435228.5 28845791.2 29518440.3 26847251.7 25966266.4 29762653.6 27109024.3 24236025.4 22978370.5 26678336.1 28026617.8 26859267.4 26932714.6 27099498.1 29073589.6 32624913.1 25511631.9 27073212.4 25338275.6 25297120.3 26059477.4 26141709.3 24489423.9 31025367.4 25402996.1 22235843.5 29671012.6 26013631 25864641.1 25078841.3 18723059 18905468.6 18085961 18347166 21182250 20945718.2 29374149.8 27558426.2 29642150.5 28904760.4 26176439.2 26784661.3 28489586.4 28062113.5 26297938.7 27138424.3 26163948.6 27411300.8 27255587.1 27195638.5 24805084.5 25428221.3 26840767.1 25584883.3 27209973.3 26051922 20709811.2 26871822.2 25468906.5 40270791.4 25911191.7 24658520.9 24529525.3 24256882.6 24788619.3 28701919.5 27079793.1 24652800.6 26522528.6 26697062.2 0 26079254.3 26353457.5 26058170.1 26930927 25850646.9 25089727.6 27635297.7 30139259.5 24215451.8 24156946.3 23087393.5 20174178.3 23575057.7 13776806.3 24790857.1 25478681.2 22664152.6 27766257.8 25454472.6 23748921 22928226.5 28669462.7 26409073.4 26604963.1 26411258.6 26203710.8 28928898 31045790.5 27296055.3 27164641.3 27026847.2 28062217.6 27571621.4 26786844.7 27872384.6 22909807 18419924.3 26675193.4 27090158.3 28503199.7 26322048.3 28318937.3 28984786.6 26225653.6 24780084.8 26078736.5 27642332.8 25403842 29532648.8 25387232.3 26884004.6 29014835.8 25781840.5 26312683.5 26273842.8 25917738.4 29229422.3 28778323.2 26575525.9 24677895.2 18582313.6 19729981.6 21817581.8 21405327.6 27619354.4 28906903.7 27519964.1 26987860.8 28491886.2 28288046.1 27024366.8 26132804.3 28247900.4 29270099.8 27978860.8 27499308.9 26358062.8 28195774.9 26097658.9 26623184.9 25686178.5 27489839.4 26910392.1 27089386.1 22838028.4 21684788.9 27765506.7 27359746 29125608.1 26914450.3 25372707.6 26150154.1 26478405 23190250.8 25831598.7 25073764.3 40019227.6 25614613.7 25448744.3 26951013.9 26060712 27058717.1 25826262.6 27569291.7 26927859.9 21104863.3 21107271.2 19216427.3 25990407.5 268.8467_55.7 - - - - - 268.8467 55.7 4 268.8641_61.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14599744.8 0 0 0 0 0 0 0 0 0 0 0 0 1271897.9 1260636.9 0 0 0 0 1341187 14223668.7 1418132.9 0 1351592.1 0 0 0 0 17989874.8 0 0 0 0 0 0 0 0 12808879.4 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 12809809.9 13286489 0 12169325 12773859 0 0 0 0 0 0 0 12987176.2 0 0 0 0 0 0 0 0 12292940.6 0 0 0 0 12182916.4 0 0 12479608.2 0 0 11977943.2 25722062.2 0 0 15841864.1 7327649 0 0 0 0 12745282 0 7372630.4 0 10827687.5 11602244.8 0 13083938 0 0 0 0 0 12645335.3 11926804.4 0 0 15777455.2 0 0 0 0 0 0 0 0 442616.5 0 0 0 771336.3 254361.6 0 0 0 8862528.6 0 995332 362531.7 273907.6 0 14022692.8 352909.6 0 202720.1 13673497.2 337060.8 0 0 0 0 15105807.8 0 13448357.6 0 0 14433754.9 18161372.2 0 0 0 14662246.1 0 0 0 268398 0 0 12910135.6 0 0 0 0 0 0 0 0 0 0 0 0 0 14109341.7 959367.3 0 0 0 0 1032646.1 0 0 25878834.1 1147895.3 13348308.9 0 0 1486903.7 0 0 13916863.5 0 1810167.3 987728.4 12667626 0 13508252.6 8392427.1 17344399.2 1323742.2 0 1240384 1012933 13577421.1 1073983.3 1269382.6 1009669.1 0 0 0 0 0 0 268.8641_61.4 - - - - - 268.8641 61.4 4 268.8643_241.6 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 475605.7 960525.9 0 0 0 0 555996.5 989609.8 1020766 0 568440.1 0 0 0 0 1020555.5 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 868860.1 0 0 0 966327.8 0 0 0 0 864937.5 0 0 0 0 1539247.2 0 0 532837 663462.6 664789.1 0 0 0 0 0 0 0 0 0 0 0 318474 0 784145.7 0 0 0 0 0 0 0 0 558296.5 1358321.6 0 0 0 1068181.1 0 0 1022683 399487.7 0 0 0 0 0 821074.7 722457.6 0 0 0 961122.4 635998.5 0 650124.1 1100491 0 0 0 0 0 0 0 577548.9 0 0 0 1127777.1 1386129.4 0 0 0 696516.3 0 735706.1 1397955.1 402703.8 0 778907.3 635020.9 0 1331344.5 1269788.4 1036262.1 0 0 0 0 0 0 0 0 0 0 1328770.6 0 0 0 0 0 0 0 652028.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 596913.3 0 0 0 0 761538.8 0 0 0 601852.3 742924.9 0 0 734504.3 0 0 0 0 496885.8 560336.4 862378.4 0 760115.7 920654.6 1386446.2 1370202.6 0 1619195.8 1236789.1 306042.9 601342.2 543005.4 1128257 0 0 0 0 0 0 268.8643_241.6 - - - - - 268.8643 241.6 4 268.8795_55.6 0 6926633.6 0 6829568.3 21410408.7 0 0 10057684.6 22252566.1 21158089.6 0 0 0 0 0 0 0 10372714.3 22680465.9 0 0 22467484.4 0 0 0 0 0 0 0 0 0 5594584.4 0 8986192.4 0 0 0 0 0 0 0 0 0 0 22042030.3 10526893.9 5372473.3 0 16499779.9 15963553.8 0 0 0 0 0 991719.7 472981.2 25189129.7 0 0 0 0 26192927.5 0 0 0 923578.5 771029.6 0 0 0 0 17271380 0 0 0 0 13751878.5 13029333.5 109115 14238001.7 0 955230.3 0 0 0 0 0 0 0 0 0 10592459.4 0 0 0 0 0 0 0 0 0 0 0 0 31695078 2671320.3 0 2214419.4 0 2652231.3 2114592 0 2113260.3 5678851.7 15532125.9 2316443.6 2409298 2849179.8 0 0 11213962.3 0 17117467.7 0 0 0 0 0 0 0 2815163.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3518216.7 0 0 0 0 474063.4 0 0 0 1769797.1 2243082.8 1056524.5 0 0 0 0 0 0 0 0 0 0 17432761.2 0 0 0 0 0 26693810.5 0 0 0 0 0 0 0 0 12967510.5 0 0 0 0 14120461.6 0 0 0 0 0 0 9667113.7 24813238.8 0 0 0 0 0 0 0 25410249.2 13311856 0 0 0 0 0 0 0 16638600.2 0 0 0 0 0 19739013.7 1900621.8 455435.3 721717 1426826.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1165911.3 268.8795_55.6 - - - - - 268.8795 55.6 4 268.8813_216.3 0 345999.4 0 656814.8 1910646.2 1937317.8 0 0 1623045.8 0 786023.9 0 0 0 0 0 1169269.6 0 0 0 0 317149.3 0 2080283.5 0 1470609.9 157949.7 0 1259382.1 0 0 2155866.6 0 0 2067147.2 1101435.5 1389673.8 0 302585.3 0 0 0 0 1826106.9 1165316.3 1358753.1 1765405.1 1815008.1 1128806.1 0 0 0 0 0 705346.3 976703.2 1051049.5 872355 1861362.5 613644.3 962560.2 1471216 1294459.4 0 2026462.7 1054607 1723599.6 521325.8 1783907.2 832389.5 0 986750.6 550616.3 976582.9 0 0 1424988.2 997731.6 1178021.1 980081.7 876836 1184458.9 1260067.8 0 2571237.1 487674 652553.6 966434.6 1467208.9 2936742.7 3746214.3 912156.8 510608.8 4699655.5 2656329.4 852314.8 0 0 0 0 0 0 0 3017622.2 1559462.8 0 1316076.7 443014.6 0 2749055.7 2518470.5 0 0 0 0 1283753.2 0 0 1080465.8 0 953169 752128.7 4018771.2 1316848.6 999245.2 838317 2309279.4 0 392528.4 1488722.1 413130.3 768140.8 529219.8 1109375 387826.4 0 0 0 0 1427448.4 0 0 1239747.5 0 0 0 0 0 0 2505931.4 0 0 0 0 583801.3 0 0 0 0 2601291.2 0 3224150.8 0 0 3380856.6 1577030.4 0 0 0 2744842.5 0 0 0 0 0 0 1060091.3 690964.9 0 2101321.1 0 434114.7 0 0 0 0 1067988.2 843680.6 1007978.6 1812751.4 0 516004.4 515855.5 0 0 2046597.4 1818426.4 0 0 0 0 962203.3 1413344.3 0 1026763 1145755 4341456.4 0 992371.8 778681.9 761205.1 0 1106650.1 1415204.9 0 2119597.2 0 0 0 0 1272605 1124266.2 0 0 1241732.7 0 0 1750824.8 0 0 0 0 0 0 0 0 750875.8 0 0 0 0 3269151.6 0 523636.7 271660.4 0 0 268.8813_216.3 - - - - - 268.8813 216.3 4 268.9454_53.5 0 0 13628614.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14440919.7 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 290435173.7 304728250.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108596544.9 214673421.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7271661.5 30244855.5 0 0 123910449.4 117442213.6 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 53046497 150696968.2 0 0 201738245.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 59034339.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1254826.2 0 0 0 96052737.2 103910280.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 66363081.6 151501337.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14591192.5 679075.9 0 0 268.9454_53.5 C14282;C19071 2-Furylmercury chloride;Disul M+H-2H2O;M+H-H2O Multiple NA;NA 268.9454 53.5 4;4 268.9622_34.4 0 0 0 0 0 0 0 0 351745.8 0 0 2116927 860208.8 0 0 0 777924.5 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 362146.1 0 0 0 0 0 0 0 0 0 0 0 643609.2 0 1847687 0 1843940.4 0 0 0 0 2041924.3 0 2574149.4 0 0 987676.3 0 892550.4 0 0 0 0 3088865.9 2648261.4 0 1555292.5 0 2051996.5 0 0 0 1546365.1 1128867.4 0 0 0 842584.7 0 0 2794532.5 1604277.2 174664.3 723704.7 0 0 0 0 0 0 2144940.1 2291407.3 1576318.3 0 0 2077588.5 0 0 0 1971916.3 1428103.1 0 1889258.2 0 0 695828.8 1961432.8 573325.2 27359.7 0 0 0 0 0 0 134904.2 0 0 0 0 0 0 0 0 0 0 0 0 0 257753.7 0 0 0 0 0 0 0 0 364804.5 0 0 0 1282964.4 317239.8 0 1450262.6 1429465.4 373787.3 0 440640.7 0 0 0 0 0 0 0 430777.3 0 0 0 0 0 566898 441504 0 1756653.8 356568.4 0 0 0 0 0 0 0 0 0 1121275.3 0 2766966.5 1715723.2 0 0 0 380439.3 435145.4 0 0 0 0 873273 0 2374297.6 0 0 2445630.9 0 1784312.5 0 0 681225 2722788.5 2187766 2126776.3 3254789.4 1782331.9 2191286.3 0 1143362.3 0 0 2291034.1 1583488.2 0 1631009.9 0 1248030.4 2916587.7 611098.1 2224361.5 0 0 0 792841.1 628473.2 0 0 1728544.1 1199628.2 0 0 0 0 929414.7 268.9622_34.4 C18832 Fenclorim M+2Na-H Unique NA 268.9622 34.4 4 269.0278_61 33650163.1 5392870.2 9282647.3 9965381.2 30234260.5 24178615.4 19153239.8 17456528.8 21688886.3 22613395.5 19280541.5 19875141.4 27009627.6 16312000.9 20980268.8 23718690.2 24625495.3 23127964.2 23380934 23916366.5 23939640.7 8738841.8 22331328.8 21472911.4 17480792.6 7907428.1 7613599.8 12318686.4 25129485.6 24369666 17401515.6 18101801.4 24480784.7 20973470.1 20805903 21490930.1 25507756.8 25163888 17998367.1 26864540.8 38903851.6 24213408.5 27531790.7 32198265 26052201.1 20746236.1 35342521.4 34549679.8 8655126 8586315.5 6112992.8 0 0 8820501.4 24546249.8 29306290.7 23561507 25810013.2 25756192.3 19578704.7 25625058.7 20714447 21919986.4 18081603.9 21227293.8 29214044.2 28088681.6 19584713.5 30001910.9 27494216.8 26842277.9 24376903.5 27194486.3 28297282.2 4629813.3 5517325.2 28577410.5 24618827.1 24626290.4 25449951.5 24280960.2 22082820.8 33453192.1 19734257.5 22796277.1 22767513 23744166.8 21710167 22897617.2 16421519.8 22831461.2 24503923.5 14361714.8 26144341.7 28143629.3 18471273.5 21488165.7 2913158.7 3164185.5 0 381305.5 4448045 4801128.7 14896929.3 25705272.7 17882940 26978502.3 23978892.1 31234404.2 29475224 24164726.2 21371308.1 24184254.7 23002887.5 27817982.1 24493602.8 26901126.3 17258260.7 18860320.9 24258718.4 22789155.1 23412956.4 25251183.1 4775138.6 30035596.2 26293656.4 30786039.3 20047575.6 18139641.1 20073066.1 19268317.1 22849937.3 28271120.6 23880186.6 27773456.4 18854550 18645191.7 24628454.2 20257197.4 34002639.2 24403794.1 25865913.2 21720699.1 25128450.2 25576066 23174303.2 6970064.4 14143400.2 2441792.8 3581045.3 10574668.1 2316588.9 17892688.2 17541629.8 22884035.5 13718168.2 32233137.4 18914633.4 21303043.7 30253179.4 26680120.4 28448880.8 26920189.8 28028101.2 27513526.9 27759825.1 29498516.8 24724844 17935371.7 24892405.8 22419356.4 25797779.4 22035595.1 8807188.9 3619349.7 27438058.5 29842535 18977577.2 21479125.2 27077427.3 27767883.1 23150486.4 20839862 27549564.9 19173296.5 24503921.8 17014808 21518761.6 19686876.2 27829785.9 22287198.1 21343126.5 23710412.6 20762266.5 21343227.7 19552266.9 8035631.1 7550282.5 2485277.2 1899054.1 4691109 5756567.8 24783031.5 22100804.9 23271116.7 20728942.7 23296129.4 16219782.2 20067808.3 31299836.8 26002562.3 26939460.2 24220965.1 23740846.8 27372697.2 26237021.7 25971540 23562475.2 27644804.8 25798408.4 25684732.6 19086254.8 5759000.9 4953963.5 28509617 23766971.8 25013229.5 20776595.1 21606450.3 24154550.5 23765661.5 14634071.7 22922726.8 23771988.8 0 24561008.5 23901711.5 16251993.5 25661785.9 29315013 20489786.6 26500057.5 20454661 4115670.2 4738671.4 0 27060744.1 269.0278_61 C00190;C00935;C01623;C18094;C19000;C19272 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;IPSP;Nifuradene;1-(5-Nitrofurfurylidene)amino-2-imidazolidinone M+2H;M+2H;M+2H;M+2H;M+H-2H2O;M+2Na-H Multiple InChIKey=DQQDLYVHOTZLOR-QDHANXEVSA-N;InChIKey=DQQDLYVHOTZLOR-IAZOVDBXSA-N;InChIKey=SYVORCSTSYHSPN-VPPDZDBCSA-N;NA;NA;NA 269.0278 61 4;4;4;4;4;4 269.076_66.7 0 0 0 0 338807.6 0 0 6402140 283749 667849.8 0 422580.9 240269.2 224343.3 8179575.7 0 0 407097.5 0 0 0 0 0 0 12460263 0 0 0 0 0 0 0 0 0 91645.3 0 0 0 0 0 0 0 0 0 0 13319398 0 281742.1 0 0 0 0 0 0 0 691274.5 0 0 888850.4 0 0 0 0 815291.7 189833.3 0 580094.9 10801647.7 0 0 0 0 1341911.1 0 0 0 266060.8 2435677.7 0 0 0 0 0 1347280.5 414198.9 505713 0 0 0 1081292.9 0 0 860395.6 0 0 0 13248609.2 0 0 0 0 0 0 0 0 0 0 0 0 0 698208.1 0 448815 0 0 0 0 0 0 0 0 0 0 0 0 0 0 784140.4 0 0 2640031.8 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 623623 0 0 0 0 0 0 0 0 0 0 0 0 574983.6 0 0 0 0 2075349.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 580232.3 7968250.6 0 0 14848691.7 0 702346.7 0 0 0 0 0 0 0 1940478.7 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 0 269.076_66.7 C08566 Portulacaxanthin III M+H Unique NA 269.076 66.7 3 269.0877_47.5 0 26764930.3 0 0 12245069.9 0 0 6610533.8 12685105.9 13005817.8 0 23122851.5 12446390.5 3429031.2 0 6886603.3 4150435.5 28205281.1 12722575.4 9098069.7 0 5628661 0 5225696.1 0 0 0 40103209.1 4578535.2 3231868.3 7000863.5 3529106.6 0 0 6824812.1 3919190.7 8504772 0 0 27540767.4 0 3530846.6 0 9608126.8 6400858.3 8160431.6 4821519.9 15531375.8 0 0 23486418.5 41994475 0 0 4767767.8 0 0 5586761.4 7948800.6 0 5152114.4 5897753.9 4354035.3 8722839.9 7118455.9 0 9833301.1 0 0 8742921.1 6876866.4 0 5767651.5 7538549.3 0 0 10021847.9 8763618.7 0 0 0 0 11555313.5 12178202 4193417 14195594.3 5959894.7 20226303.1 0 0 0 0 0 6039928.5 4236445.8 0 0 0 0 28918714.2 30622372.7 0 0 0 0 0 0 1337585.8 0 0 8689032.3 6401444 20084201.8 0 21155537.8 5528783 0 6664478.9 5827583.3 0 4263387.4 0 19619975.6 0 7605896 15097505.1 3847821.4 10442471.6 12467891.9 0 0 5342763.9 7653062.1 5156125.3 4754083.1 3522882.6 0 0 0 0 5339792.6 9998273.7 0 0 12244810.4 14090376.7 0 0 41005372.3 33184884.6 0 0 0 4768927 0 5338726.4 0 16249391 0 37750062.7 11509420.2 19362391.9 7704375.8 10638438.9 8316428 12129996.5 11380574.4 5487023.8 4377260.6 0 11053720.4 2622776.8 6075630.6 0 0 11295625.2 13304576.2 8423843.4 0 7938348.6 0 6719434.3 0 13556911 0 15819956 6297840 0 7013269.7 2579894.3 30511019.2 17222915.5 6336482.3 0 7688435.1 4538528.4 0 0 29829192 33357385.3 0 0 1333023.7 17686261.4 3758056.6 10551630.1 0 710075.3 19435402.8 2760517 5373785.8 7723544.9 31238062.9 7621561.5 7743030 13072571.7 3123542.7 30159328 18602519.6 9499992.1 4024195.7 0 0 0 10641187.9 23866054.3 5138860.9 0 6047611.9 19829520.2 17948449.6 0 13887640.6 1751523.1 0 16242561.2 3939283.5 7437933.6 10823015.5 2900069.9 8449593.5 1218921.4 21075204.1 0 0 22793219 0 269.0877_47.5 C00294;C00294;C00294 2-O-(alpha-D-Glucopyranosyl)-D-glycerate;(R)-2-(alpha-D-Glucopyranosyloxy)-3-hydroxypropanoate;2-O-(alpha-D-Mannosyl)-D-glycerate;alpha-Mannosylglycerate;2-O-(alpha-D-Mannopyranosyl)-D-glycerate;Inosine M+H;M+H;M+H Multiple InChIKey=UGQMRVRMYYASKQ-KQYNXXCUSA-N;InChIKey=UGQMRVRMYYASKQ-KQYNXXCUSA-N;InChIKey=UGQMRVRMYYASKQ-KQYNXXCUSA-N 269.0877 47.5 1;1;1 269.0995_33 0 20869612.5 0 0 0 0 0 0 4703222.8 11409497.9 2094601.9 9478343.8 10902146.2 2331087.4 0 0 0 16446464.2 10669878.7 0 2296038.2 5228373.1 1428313.6 4089836.1 0 1493780.7 0 35596669.2 1443324.6 2335456.6 4848609.9 0 1412619.6 3753845.6 4287368.1 2713435.9 0 1434968.6 0 21626915.1 0 4732813.4 0 7289864.7 3295256.7 0 2992626.4 12847704.3 0 0 0 0 0 0 0 650435.7 0 0 699628.2 656692.1 14935898.9 5016423.7 3077591.5 8051888.8 17425224.1 0 11458113.5 0 6868166.5 12966770 619849 686854.9 0 0 0 0 4511161.4 0 1200256.4 683585 0 2188352.7 0 14610514.7 3987447.1 16649398.4 6242733.1 23027949.5 649814 3888086.6 0 0 654786.7 8176955.2 4575636.3 655951.4 10367642.2 559272.8 0 0 0 0 0 0 0 0 0 3370950.2 0 0 6973193.4 5479088.7 0 7118231.8 22942130.2 4847059.3 0 5110388.5 8089882.6 0 0 0 21430726.4 0 3573961.6 21714580.1 2452345.6 9999857.4 12057188.4 0 0 3041043.4 13333976.2 0 12313209.9 1848532.1 0 0 0 0 5240476 0 0 0 5946356.9 0 0 0 0 0 0 0 880741.1 0 0 4038171.7 793963.9 0 0 36380998.1 8729150.3 17516595.2 6580737.6 0 8827956.2 9044303.1 0 10523854 2537062.1 0 5385900.4 3527962.2 5749115.3 0 0 0 0 9406127.7 0 0 0 7087616.7 5835194.1 0 0 0 0 0 4283799.8 0 0 0 0 0 0 5792610.3 0 0 0 0 2803006.4 0 0 19281923.5 0 0 0 0 0 5804520.3 4857404.1 10486768.8 0 8108574.9 0 14810957.8 0 0 22011036.7 0 13527950 7077281.9 0 0 0 0 5564726.5 0 0 0 0 267474.1 16370566.8 0 0 0 0 9008411.7 0 0 0 0 0 0 0 0 0 269.0995_33 C11265 8-Azaadenosine M+H Unique NA 269.0995 33 3 269.126_43.6 0 0 0 0 3100656.6 13953625.9 3530124.7 5921946.3 3878106.1 34358955.2 4232648 22493246.8 4725362.1 12371139.8 0 0 0 10468227.7 13410686.9 5458907.4 16073234.7 40433323.1 4314440.8 11596891.8 2633668.6 0 0 19559279.1 29899375.2 5520000.9 0 2916211.3 0 25742486.9 2705230.7 4585387.6 8064620.7 3029978.3 2720020.7 25421326.6 0 11501346.9 2919177.5 4126370.7 23870745.1 1639199.3 0 5097411.9 0 0 0 0 0 0 0 7849478.3 0 0 29919201.2 14747584.6 3835742.1 0 9509779.4 2822602.4 3781228.8 0 2369511.3 2224253.3 23860891.1 16922215.5 1697701.1 16081025.2 8203646.5 43472887.9 0 0 9981528.4 19382550.7 10431109.7 14500067 0 18500972 0 5879680.1 14552073 5687489.4 11256563.7 2160432.9 13138840.8 19395173 0 0 0 44825873.9 2961163.7 4492093.3 7716103.6 0 0 0 0 0 0 0 5463794.1 0 0 7702313.9 3800689.2 0 1390358.4 3551243.6 6714286.4 10997409.8 0 12837431.7 0 14241685.5 15306532.2 1186719 0 16169052 7277237.6 0 5627618.5 0 7791150 5210385.2 0 0 33378958.1 23868301.4 5710154.3 10915775.9 31628650 44497280.9 0 0 0 10553797.3 0 0 7249556.7 6579951.9 8663267.1 0 0 0 0 0 0 0 4808096.6 0 0 0 39738 0 0 10237946.4 5701504.8 13857231.9 0 5631324.9 0 2462438.9 0 13255591.5 17324745.9 0 4841355.9 6512693.9 21067948.1 0 0 0 0 5678856.1 0 7408531.8 21284445 7768678.1 22097176.2 0 0 0 0 20352239.2 5813232.4 0 7302555.6 0 10804233.2 0 0 14186360.6 0 0 0 0 0 0 10674890.8 23255673.3 0 2904345.5 1265562.1 0 4135993 11201659.5 40622725.7 38483957.6 0 0 11211198.6 11021675.7 5671705.3 0 7060508.7 0 0 5750331.5 0 0 9540655.7 0 2835371.3 10873288.3 4836564.4 17492115.4 15522342.5 26769525.8 11799815.5 3940588.3 0 6968166.7 6202599.5 782052.3 11561832.1 0 0 0 0 0 0 0 1943700.2 269.126_43.6 C02267;C07541;C13805;C19217 Deoxycoformycin;Pentostatin;Lysergic acid;N-Butyl-beta-carboline-3-carboxylate;NN-Diacetylbenzidine;44-Diacetylbenzidine M+H;M+H;M+H;M+H Multiple InChIKey=FPVKHBSQESCIEP-JQCXWYLXSA-N;NA;NA;NA 269.126 43.6 3;3;3;3 269.1367_26.7 10043334.8 3299372.4 0 0 4868723.4 7316104 8955043.7 7508034.4 9682534.5 32290683.8 1023560.4 14086962.4 13945473.4 5569416.7 6121214.3 8452818.9 4267640.7 3161417.2 11013659.6 9839362.3 18661296.7 16542170.7 8658204.2 4394044.8 10279244.6 1003249.5 0 15252497 17914384.7 3048698.9 7248125.6 5274202.9 10147917.8 8846937.1 2125362.1 6974145 1129103.4 8237414 5767322.4 9562304.8 12492785.1 16677951.1 6004893.3 12763661.7 19418839.5 6629980.4 5229817.8 4238632.7 1059258.2 0 16963675.5 3673607.3 0 0 1529388.2 9179204.8 10449795.9 10143937.7 32710458.3 10956798.3 4776547.3 8903135.4 8582575.2 4298694 14037404.4 6787644 8014075.1 6415633.6 20322931.9 16900252.3 3767856.4 0 5807303.9 20191963.7 0 0 6635964.4 14917034.7 7209830.8 13616551.3 10881297.9 23220634.1 7811345.9 3950950.5 12839749.7 7757043.3 11837064.4 9845927.8 7502159.6 11767856.2 5180066.5 10561634.5 15618779.8 2741252.8 3170111.5 0 5367798.4 39119.1 0 11761399 0 0 0 4746715.5 0 7775274.3 11356561.1 7312103.1 4924798.8 3260116.7 7405278.5 7285562.4 6621657.9 16856601.6 6914639.1 13178751.9 6214812.9 6968370.2 8541902.1 10390149.4 2081753.3 11122191 10813591.5 0 4726996.7 11079733.8 21132131.9 4306346.2 5060598.6 2728339.8 28498655.9 21161361.1 15406379.4 6280049 5050547 27372681.9 5864786.3 1888878.8 8495539.9 6449619 7978415.8 17187048.6 4448011.1 11099100.8 5910180 12353333.1 0 1137158.4 8762066.3 20145263.9 0 0 6235240.2 16447295.1 5955308.5 3977910.3 1526531.5 15142433.5 8781553.8 6877790 12313509.3 12017439.9 4699419.2 10247118 3650438.4 5165323.8 10865636.6 13319066.6 6813646.9 9271802.6 7856134.4 4077852.7 12623430.4 0 0 2249996.5 10384405.7 6728257.1 36227514 9997055 2287361.4 5144455 13386729.1 2437512.7 13200902.4 8722894.2 5619101.9 7435502.8 3957092.1 0 5658915.9 15227257.7 11940722.4 8418354.2 8550156.3 8933587.8 0 0 5431542.2 2361409.2 0 0 7329420.3 13510861.2 15243298.9 11152871.5 14337941.1 16623890.7 9441153.8 23056187 4230642.8 5436573.7 15621239.6 6511238.6 18972012.1 15239652.2 20245703.8 4778168.9 11808705.9 10338206.8 10954055.8 15533765.3 0 0 7459087.4 4967726.1 2624915.6 19843537.7 5141216.9 12379152.9 7239882.7 8712083.1 10317265 3636547.4 526036.1 10165375.2 8375332.4 3174586 13126228.6 8627785.6 953198.1 3450579.3 3196490.5 0 0 4053740.6 8541801.1 269.1367_26.7 C02517;C18127 3-Oxohexobarbital;beta-Funaltrexamine;beta-FNA M+NH4;M+2ACN+2H Multiple NA;NA 269.1367 26.7 4;4 269.1448_33.5 0 5148896.9 0 0 0 7694175 0 0 0 0 3815090.6 37962.6 239222.1 0 0 4098687.2 0 13194931.2 0 649133.4 0 0 0 4546337.2 0 0 0 7806452.6 4853867.1 2022019.1 0 9313985.7 0 0 2076254.4 7502803.1 5738747 4645535 3587979.1 14380894.5 0 2535579.8 1236070.6 0 1792523.9 514734.3 0 0 0 0 7205787.8 6328721.3 0 0 0 0 0 0 0 0 0 0 1872563 0 5895932.7 3869071.8 0 2906341.2 0 0 5761996.4 0 0 0 0 0 0 0 0 0 0 0 0 0 6498792.2 0 0 0 0 2584613.8 0 0 0 0 0 0 0 0 0 4588928.6 4149503.9 0 0 0 6104481.2 0 0 16892264.1 0 0 0 4646458.5 7812831.1 4183104.5 2088092.3 1265945 0 4129784.8 4428236.1 0 0 0 1063653.1 0 0 11369656 1816262.2 845454.1 112324 2068282 0 2919216.1 0 6141574.7 0 0 0 0 0 0 2262604.5 0 6744041.8 0 2192127.5 1998048.4 0 0 11344590.5 10661289.4 0 0 0 0 0 1231276.8 2533958.6 1105839.9 3082809.5 2225675.6 2741676.9 12058940.1 0 0 5144397.8 3803335.3 5610006.5 5646192.1 1709435.2 0 2518652.6 2838112.1 1082462.4 0 0 0 0 1833672.2 0 0 0 0 0 0 20306194.6 2468846.4 0 2800713.6 4033973.2 0 4613472.9 0 6976729.3 6512464 0 0 0 0 5159215.2 5221307 0 0 0 2890578 0 0 0 0 1636566.5 0 2472172.8 3001869.6 23212187 2244148.8 8027881 1896950.3 0 3314992.4 2655251.6 6082972.1 2949821.9 0 0 0 2198560.8 7641127.9 5935497.3 0 2871140 6299339.8 0 8514021.2 0 3260600.7 0 0 2651055.5 1737332.4 0 5634378.5 0 0 6099927 0 0 3645087.6 0 269.1448_33.5 C19107 Isomethiozin M+H Unique NA 269.1448 33.5 3 269.1748_21.6 0 0 0 0 0 0 0 0 0 0 2839386.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2392994 0 0 0 5396873.4 4300603.6 0 0 3981830 0 164853.5 0 0 3532343.5 0 2624554.2 0 0 169679.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2602615.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 841061 0 0 340562.7 0 4235202.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3693011.6 0 0 4331898.9 0 5367501.2 1448808.5 0 3963207 2526983.4 0 0 0 0 0 579265.4 0 0 1264726.6 0 0 0 0 0 0 2961138.8 51154.8 4091169.4 4796009.4 1467616.9 0 1790651.8 0 0 0 0 0 0 0 0 662229.3 0 1251503.3 1795124.7 2207331.5 704562.2 0 2778450.9 0 1600951.8 830433.3 1149372.6 0 0 0 0 1240086.9 1468577.1 0 693715.6 1541389.3 0 0 0 3788110.7 0 0 0 0 3022749.4 0 0 0 1017373.5 792995.9 0 3584495.6 0 0 3072428.1 0 9509248.7 0 0 0 0 0 0 0 124116.1 0 0 0 0 0 0 0 0 0 1732569.1 1526650.7 0 2323630.5 0 0 0 155038.2 0 0 0 0 0 0 4894800.9 0 3514121.8 0 0 4631688.9 0 3543338.1 0 0 214239.3 0 1582766 0 0 0 3846435.5 0 1053949.2 0 0 0 0 269.1748_21.6 C09984 N-(p-Hydroxyphenethyl)actinidine M+H Unique InChIKey=CKHCFVWFFIHGMT-UHFFFAOYNA-O 269.1748 21.6 3 269.2111_209.9 0 0 0 0 0 1572291 0 0 0 1586036.4 0 965246.7 2559576.3 1706676.1 1171430.5 2288873.7 1333552.5 0 0 224754.1 0 1108810.9 1974799 0 1941002.6 1193694 0 1851153.3 396357.9 0 0 1365844.5 984238.2 0 761007.2 0 373851.8 1182931.7 1684602.4 864391 1719812.2 1027688 484893 1666719.3 1358986.8 2284585.5 1122716.1 686658 1419101.1 1689009 2149335.8 1108323.9 0 0 744118.7 1334677.9 1924032.1 1130909.6 1653910.8 0 907597.8 1055082.6 941706.7 1307099.1 380375.8 1367265.4 999215.5 2035782.6 405375.2 373595.1 1154592.1 931672.1 1203985 2628246.6 0 0 0 1476853.7 1158932.7 569376.9 1350621.2 2220778.2 809088.1 986537.4 1620964.9 1920355.4 1412338.7 579061.4 1681857.1 2311781.2 1316194.7 978610.8 654914.3 2414878.5 696151.4 2161689.5 1862310.4 2264511 1490825.9 2715729.9 1696885.5 2060119.7 2120369.6 1278629.4 0 0 662285.1 1057583.5 1764497.9 0 1128312 1156135.5 950318.3 502334.8 2097010.9 892965.9 2340146.7 1361948.2 732385.2 1336960.7 1415149.5 0 582725.8 2031791.1 1504191.5 480471.2 2003888.2 410176.1 2277804.6 975668.8 864084 1832649.7 1865148.2 589022.3 669199 1315310.5 994273.7 2032662.9 2560920.4 1459264.6 2532247.4 675379.1 1196532.7 1612739.2 1519031.7 1074297 2643715.9 2131802.7 0 946945.4 1588745.1 1179654 1838549.9 1708861.2 1369009.4 3458677.5 1228040 1327539.5 1593826.9 930357.8 1876127.8 1366484.8 1105645.1 727746.7 463707.1 1791270.6 1338968.3 1416316.7 834742.8 1574923.8 2383329.8 1521005 686631.9 690528.8 149718.2 2104816.5 949774.6 1411002.4 424910.4 1839950 1056410.3 1401129.3 0 1295507.2 1188787.5 2154535.2 0 2244725 0 1167271.5 1695746.1 2297425 1389910.5 1217309.2 133778.4 2482679 1891588.8 0 0 1624196.6 2143929.8 1554364.7 1221190.1 1549300.2 1751124.9 0 2324182.1 1011327.5 1038697.2 2180725.2 1369896.8 803611.4 1852959.5 1051093.4 1254888.2 1076348.3 564373.6 2767951 885396.4 1199879.4 1537979.1 345074 2910210.4 682971.8 957533.9 551474.3 720489.9 775936 919704.8 1584638.2 1787136.2 1545100.1 1738189.2 578270.9 1729548.3 1387678.4 1515117.5 1498719 3029692.1 1011708 2077976.9 1391066.5 374408.8 1523719.6 1055023.3 902291.5 2190186.7 269.2111_209.9 C02581 Propanoylagmatine;Propionylagmatine M+2ACN+H Unique NA 269.2111 209.9 4 269.2265_25.8 611738476.4 418526925.4 584712085.3 544446393.1 880599830.7 922080094.2 594302439.3 1259267414 1367271122 1455550484 1916198761 1249381037 667946214.9 774257168.6 1388380147 751696276.6 577278767.8 1535439527 1658294244 1168602952 1246354741 1178292990 478272110.1 1284322596 1682839908 653942380.6 598139569.3 783567611.7 1073323352 1707046295 889438363.2 1291173119 1343543680 1223741945 1245681413 1006163076 1596957662 1390966377 971526694.6 1412218922 530002137.5 1430976780 1582299936 889986291.9 1425656108 1088188888 1041332475 956416268.5 639647508.8 663533544.4 747555520.9 543836310 664938256.3 718300403.3 1150047318 1671624833 1106983523 1151010045 545388861 1514963745 1720972424 1262504945 1591589944 1104355659 2029848793 963639615.9 867855723.3 518033347.9 1073138251 1127328136 1167632143 1487638403 737998595 827124205.6 806515018.1 753330143 594917209.3 878434445.9 1063410804 854457636.7 904498450.5 572850790.4 1189975469 1199784232 964174832.4 834034511.7 964167759.3 1088641093 1472161586 805942646.9 860104723.3 1343040909 985917165.4 588032087.6 1535239691 1114950572 1779406917 746697475.5 688223696.8 738480185.5 467874517.8 684578938.7 700222171.5 900106800 1651626072 1670339629 1426392423 1311590150 1072158139 1229594417 934673601.4 1584335569 1381422317 943014233.6 1232957991 729909148.1 1507334229 981866931.4 1554086335 975031628.7 606169352.2 1328666831 1198232685 685443213.6 1050847477 1276365900 1020002813 844738952.5 866077285.7 1097392722 794918952.3 1699324348 1620922876 2434023107 946138400.5 883011386.6 1117666244 304550908.3 997263258.5 1205194720 1232744618 1033788024 585454178.8 826528313.3 1325831664 996389176.6 488405957.5 489502012 638520613.5 660069857.5 506692463.5 628152320.1 885450103.2 677908767.2 613649213 860953304.6 781827681.9 792051120.7 550231707 1338680783 1187438095 990599376.2 910283236.2 1130153401 1652270364 1440655055 874207235.2 1598064951 861221536 748121451.3 923953194.5 1007864829 1084133465 627635410.8 746730137.7 664350021.6 1231190234 1031333329 1711920508 1324995953 974464309.7 963751070.1 1526989905 948193250.7 1245112162 1503859818 1998304006 1374215977 1141451199 1344135555 818860209.3 1147530865 2037948386 1413809020 2089130360 1210516327 607047025.8 529097511 814549090.5 625352134.6 579138378.5 541662557.7 1014789361 1971727222 832518940 1178808131 1168340282 1061791877 804723924.9 840557371.3 1185227449 1408503609 1330827790 921915237.7 1162023799 822417785.2 1454071385 1603368175 950511356.3 1100280327 1089307236 1148468626 490608259.1 489496872.3 1534981998 1285299132 878330298.8 1092771917 1564828116 1210033222 1916024228 1260553877 960550386.3 1388315225 454571827.8 933726285.9 640799185.1 1556310522 1091562275 1208694035 995751057.1 1791943830 710653853.2 475037799.8 461358499.5 703360379.1 972672535 269.2265_25.8 C02094;C05432;C05433;C05435;C08586;C15858;C16276;C20484 beta-Carotene;all-trans-beta-Carotene;Lycopene;all-trans-Lycopene;alpha-Carotene;gamma-Carotene;delta-Carotene;7979-tetracis-Lycopene;7979-Tetra-cis-lycopene;epsilon-Carotene;9-cis-beta-Carotene M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H;M+2H Multiple InChIKey=OENHQHLEOONYIE-JLTXGRSLSA-N;InChIKey=OAIJSZIZWZSQBC-GYZMGTAESA-N;InChIKey=ANVAOWXLWRTKGA-JLTXGRSLSA-N;NA;InChIKey=WGIYGODPCLMGQH-KVLQZIEZNA-N;InChIKey=OAIJSZIZWZSQBC-BYUNHUQQSA-N;NA;NA 269.2265 25.8 4;4;4;4;4;4;4;4 269.2748_25.9 0 0 0 0 0 0 0 0 0 0 0 0 0 1323546 0 0 0 0 0 0 0 0 0 0 0 0 0 2519298.9 0 0 0 0 0 0 0 0 0 2474391.3 0 2362565.8 1992754.4 0 3510557.3 0 0 1620304 0 0 0 0 0 0 0 0 0 0 2946849.1 0 2395524.1 0 0 0 0 0 0 2036844.4 0 1842803.9 0 0 0 0 0 0 0 0 0 0 3411320.1 2926524.2 0 1813961.8 0 3033221.5 1493144.1 0 2689767.3 0 0 0 1313019.1 0 0 2526694.7 0 2529307.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 989739.9 0 0 0 0 0 2301661.9 1829814.9 0 0 0 0 0 0 0 0 0 2448786.6 1973782.6 0 0 0 0 0 0 2637635.7 0 2702774 0 0 0 1777729.6 0 0 0 0 0 0 0 0 0 0 1526315.7 1439130.2 0 2692607.6 0 2568892.6 0 2616141.8 0 2964187.6 0 0 0 0 0 2017378.8 3076058.1 1218161.5 0 1849454 0 0 0 0 0 0 0 0 0 0 0 2277581.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3132499.2 0 0 0 0 0 0 0 2730683.5 0 0 0 0 0 0 0 0 1208603.8 0 0 0 3159892.1 0 0 0 0 0 0 1488517.9 0 0 0 0 1977811.9 0 0 0 2066193.5 269.2748_25.9 - - - - - 269.2748 25.9 4 269.3074_25.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2989090.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1871091 0 0 2962905.1 0 0 1527459.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3742178.9 0 0 0 0 1728252.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4169272.2 0 0 0 0 0 0 0 1510827.4 0 2076237.4 0 0 0 0 0 0 0 0 0 0 0 0 2616139.7 0 0 0 2811836.1 0 0 0 0 0 1977995 2890021.1 0 0 0 0 0 0 0 0 0 7174217.1 0 1788687.4 3118069.8 0 3640651.8 0 0 0 0 0 1680250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2825572.4 0 0 0 0 2307203.1 0 0 0 2546457.4 0 0 0 0 1436303.6 2633408.2 0 0 0 0 0 8423237.3 0 2370521.2 0 0 0 0 1448593.4 2708653.9 0 2597373.2 0 0 0 0 3267832.6 0 4089682.2 2137273.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2219802 0 0 2031254.3 0 0 4066543.7 2751687.2 0 1857515.5 0 0 0 0 0 0 0 0 0 0 0 3146502.2 0 0 0 0 5551610.7 1432818.6 2485041.7 2623113 0 0 0 0 0 0 0 269.3074_25.7 - - - - - 269.3074 25.7 4 269.661_91.2 443876.4 862372.8 712461.4 817909.5 781209.7 1674431.7 1404812.7 1188501.2 1140552.8 912874.8 795069.9 811919.7 1132907.9 1095368.1 1009544.1 978732 989600.1 784027.7 1520125.4 970499.7 1627867 850477.4 1529020.2 1729017.5 1106354.8 546649 706826.1 871304.8 1171975.8 833473 1621495.9 1173389.9 790374.6 1134584 937606.8 940299.2 964422.5 1027070.8 1460943 760632.4 866127.2 1019490.6 672917.5 952497.7 827060 875018.7 1031692.8 641616.1 751923.8 1093594.7 1348529.9 836130.4 0 0 1819450.3 880636.9 1018034.9 715210.1 916059.8 946631.3 1412089 779677.2 1078999 1216854.8 1544792.2 900567.2 1794704.2 1078780.5 1222708.6 1033751.8 805616.2 1036725 817625.1 860033.7 0 0 1182206.4 1550421.2 1569244.9 760527.8 915146.2 1593229.2 920664.4 794782.3 807373.3 1021386.4 907451.4 1110718.4 964898.3 897690.8 990962.7 912600 804202.9 522747.7 1312116.3 740468.9 803513 620913.1 0 665966.4 0 0 0 1133462 617898.8 626904.6 1298613.5 838543.6 721037.2 1262384.3 957659.6 676176.5 696625 1068564.9 1094692.1 1146826.6 1570560.9 839797.4 1250480.4 679689.8 1013948.9 705627.1 920718.5 0 563715.5 811353.3 599481.8 1173882.4 1121156.9 1253016.5 1487641 744740.3 743969.7 821040.8 1109593.8 1140743.7 850976.6 1583957.3 690811 531994.8 1102864.4 1225710.4 1433283.5 1063075.6 930072.6 892693.4 0 0 0 357434.3 0 559594.5 1440947.1 1106874.1 994627.6 1364247 1517479.2 1072204.2 813998.2 618016.7 1087029.2 629847.3 937557.4 1080513.5 1177740.9 861293.5 1590084 1507899.2 732031.9 800692.4 806542.9 936679.3 1011187.6 0 766118.6 1096500.9 1315068.6 1224864.2 924692.8 1095829.8 1089341.9 1658155.6 967499.2 642223.1 1146323.2 1151874.9 1135983.3 1124913.6 1081973.8 803984.5 1461225.7 1324987.8 585261.6 761417.3 1010333 700211.1 513066.3 1100772.9 1282654 1377966.6 0 0 560573.5 1273291.2 1326691.4 997474.7 755665.8 1500946.1 881859.8 916321.1 1409436.8 1199877.5 1276357.9 1143705.8 1190657.5 1092925.6 616467.4 853568.4 1139999.7 1050526.3 842340 974736.5 0 0 1447015.8 1212566.3 1255604.6 860515 906556.5 697398.6 425841.1 1055130.4 481270.9 853440.4 1538159.2 969899.6 1026859.8 793817.6 734857 1006816.8 1395134.3 1014644.2 1148767.8 651665.8 383560.5 533346.3 787125.6 269.661_91.2 C09286 Absinthin M+ACN+2H Unique InChIKey=PZHWYURJZAPXAN-RTZCNPNXNA-N 269.661 91.2 4 269.6612_24.2 10146866.3 2532250.6 969540.1 1736977.7 1962070.4 2624486.4 1981264.7 2378472.8 1400889.4 3231449.3 1530795.7 1628010.5 1981171.2 1809167.3 2352775 2067504.8 2103814.7 2401250.8 1256688.5 1635285.8 2165025.6 2116026.5 1955874.5 2237016.7 2141686.3 1101508.4 0 2771420.7 2156844.5 1808957.6 2196725.1 1789427.2 2456473.3 2057648.2 1618018.4 2002763.2 2281950.5 1469332.3 1569453.4 1545063.5 2856828.2 2280089.9 2782366 1420391.2 2009051.5 1992448.9 1902250.6 2003230.2 1082485.3 798015.2 884948.5 5079988.5 0 0 1832379.9 4217601.6 3310550.5 2127003 1735887.6 921565.2 3089703.3 2242603.2 3011861.6 395898.6 1035061 3680116.7 2589941.1 621720.1 1213686.5 2687872.7 2645448.4 2317951.6 1769434.3 1407107.7 0 0 1898878.9 1722350.3 1265711.6 1814531.6 3279832.5 1053832.8 228416.7 2984264.8 2627001.9 1108659.9 1926775.7 3483861.1 1808320.6 1283554.5 1783178.2 1624325.8 1604966 3172566.2 832462.1 3916973.3 3341355.2 764835.7 0 0 0 0 0 489047.1 2966124.5 2348386.4 2051639.9 1819726.1 1476371.5 3380585.3 1884459.9 1271076 1279889.8 3952725 2004918.4 2984480.7 1198652.4 2803771.1 4040236.6 3296382.1 1325816.9 2310238.7 2740408.8 0 2707656.7 1882726.3 2935012 2429782 2425939.3 2315138 2204838.8 1671542.4 885636.1 0 3790470.6 1061383.5 808796.7 285002.2 1306314 1255488.1 4071964.1 3588195 3967661.3 1490346.3 2954360.5 1536208.3 0 0 0 0 0 0 1530071.2 2888659.3 1412469.1 2489383.4 2129677.6 1642750.1 3151083.6 3881758.5 2306761.3 1479172.3 352945.3 1095924.1 1116346 3619854.7 3137388.9 2524160 2659959 1995693 2037379.7 2746433.7 3058181 0 0 1658986.3 1822101.6 3670027.8 3231507.1 2214321.6 1937490 2514390.9 2839633.4 3736807.1 1959219.4 1272925.9 1106209.1 1562820 1677393.4 3274892.1 2614196.8 1071377.6 3706089.3 2171079.3 1955343 3158987.3 3521481.1 0 0 463227.1 0 0 3261289.7 756872.2 1377315.1 2272484.5 1380098.7 3936293 1436515.8 1146130.3 841911.4 2284156.7 1300033.3 763764.3 3115683.9 1459373.9 3210027.3 1524600.5 1973303.6 2449188.2 2652359.8 3813566.3 0 0 1112066.6 4630941.2 2249409 1102539.6 3219420.1 1375368.3 3088691.6 1859646.2 1217251.5 3871787 73743 3354659.7 1227329.8 3761653.9 2362626.7 1820963.8 1838568.2 2859426.6 1863578 0 15076.9 646354.5 2306291.3 269.6612_24.2 C09286 Absinthin M+ACN+2H Unique InChIKey=PZHWYURJZAPXAN-RTZCNPNXNA-N 269.6612 24.2 4 269.928_53 0 0 7524212.5 10607270.8 0 0 0 0 4675094.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12602193.1 7543904.1 7749835.2 0 0 0 0 0 0 2419867.5 0 0 3382013.4 4129923.5 1607215.3 0 0 5507753.7 0 0 0 0 0 13603557.9 0 0 0 0 0 0 0 2495009.3 0 1721072.6 0 9868908.8 0 0 3160662.6 0 3194811.7 0 0 0 0 7146799.6 0 9355745.8 7095175.2 1777792 0 4268525.8 12253937.1 0 2313958 0 4832468.2 11178638.1 0 0 0 7185352.7 0 0 3251572.2 0 0 4914591.8 946563.1 0 0 9511153.6 2306786.4 0 0 0 0 0 2882831.9 0 0 0 3794132.2 0 3477340.1 6131974.9 2895074.4 10153896 2464118.6 0 0 2227924.8 0 0 0 0 0 6430428.4 0 0 0 0 2197841.5 0 2884315.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14701722.5 0 0 0 0 0 0 0 0 0 0 9730390.9 0 0 0 0 0 9734188.9 0 1918835 0 0 0 0 5362941.7 0 0 0 1757268.1 12042970.3 4799852.5 6290692.5 0 0 0 0 0 0 0 0 1982102 1366455.7 6737892 0 0 0 0 0 0 0 2778350.2 0 0 0 2337763.7 0 0 0 2441524.8 2296798.9 0 0 3599392.6 0 1147369.8 0 0 0 0 0 0 6450674.6 0 0 8632882.9 0 10026990.3 13636638.3 0 7473985.8 5465032.9 5801048.3 0 0 0 0 0 0 2641300.6 9435909.5 0 0 3837142.6 3618096.2 0 0 13159417.6 0 0 269.928_53 - - - - - 269.928 53 4 269.9598_117.6 0 5224678.1 2879575.8 3833057.7 0 0 0 3110915.1 2293355 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4285591.9 1808184.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1268449.9 0 1689546 0 3038904.8 0 0 0 0 0 2158823.1 2327665.6 0 0 1601175.2 0 0 0 0 0 0 0 0 0 1677540.2 0 3248311.1 2049727.7 6919940.2 2588501.3 2370128 2487758.9 2457847.3 1625576.5 0 0 1894763.9 2198672 0 2488790.6 2176751.5 0 1644906.7 0 0 0 0 0 1927724.1 2979880.2 3171518.4 7633462.7 8372238.4 0 5235319.1 7162068.2 6075159.8 2357209.2 1745766.9 0 0 1947680.3 0 0 0 0 0 0 0 0 0 0 1382560.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2441118.1 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 2123562.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2582133.4 0 1587920 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2332595.3 0 6969765.8 7776831.8 2494448.4 1840928.7 0 1907335.6 2250938 1854859.8 1434569.8 0 0 0 4940252.5 1223538.3 0 2245038.5 2732803.4 0 0 0 2979124.6 5901824.4 4047710.6 0 2051409.9 269.9598_117.6 C05706;C16182;C19158;C20305 Se-Propenylselenocysteine Se-oxide;beta-2356-Tetrachloro-14-cyclohexanediol;Bis(chloromethyl) ether;BCME;12-Dichloroethanol M+2Na-H;M+NH4;2M+ACN+H;2M+ACN+H Multiple NA;NA;NA;NA 269.9598 117.6 4;4;4;4 269.9648_67.3 0 0 0 0 1304423.1 2395831.1 0 2199261.2 2267274.2 1832925.8 0 0 1976639.7 1623700.5 1915506.7 1363891.4 2251654.5 2008441.2 1756544.1 2396487.5 2206806.1 3349816.6 1504705.5 0 3584116.2 0 0 0 3488373 1401246.3 3107659 3004883.4 1443496.9 1047543.6 3264844.9 0 2040414 3025990.2 3078303.4 2579259.7 1795035.3 1922692.1 1176456.5 0 1039334 2133536.2 0 1978587.6 0 0 0 0 0 0 1026403 4262552.4 1555012.9 1614805.8 499254.6 0 963800.4 0 674548.6 628977.6 6444234.2 1254197.5 1351536.1 2538427.2 0 4090186.4 0 0 0 0 0 0 0 6958652.9 0 3068896.1 0 1375620.8 1060534.9 632618.1 3561822.1 1240485.5 829408.8 0 7079611.6 295645.9 0 0 0 0 1072142.5 886576.8 0 0 0 0 0 0 0 850277.4 1020327.8 988298.7 4216805.6 702745.3 1138705.7 1017028.8 1092115 1147676.1 1025438.4 849030.8 0 1001519.8 0 0 769496.3 747311.4 0 0 926722.5 0 3493543.2 0 0 929620.3 0 3459216.7 2862983.4 0 1330881.7 8581442.9 2909401.7 822459 5781887 0 1352731.4 1016206.7 1419898.8 1036456.4 6200093.3 1058460 4701158.2 0 0 0 0 0 0 0 8738164.1 2517859.4 0 743733.9 0 5103352.9 3283761.6 1660290.4 372821.9 3048336.2 151611.9 2781290.2 3981421.8 1585916.4 0 145427.2 4008264.3 0 771991.9 5323508.6 1728315.1 0 0 615802.5 1842128.8 3618809.5 752214.8 501087.3 383709.1 581105.6 2226105.8 3647285.1 2326003.5 4427012.6 1953410.3 1403644.3 4985851.3 3188710.4 357467.3 3522772.1 546778.8 5051353.6 3314330.1 247483.6 7746606.8 3767967.3 0 0 0 0 402370.6 549767.3 3478953.9 0 3142921.8 515761.5 3021339.3 0 6207755 590868.3 5059376.8 606988.1 8352793.4 1920099 4813835.5 0 2456658.1 474156.1 650958.8 4010953.6 0 0 0 4160900.8 799747.5 0 1687040.6 3798892.3 460976.7 4722820.1 2182744.7 533409.1 0 0 873740.3 1821501.7 0 3501039.9 876361.1 918161.5 417646.2 0 0 0 0 269.9648_67.3 - - - - - 269.9648 67.3 4 269.9937_66.9 69748963.9 136328245.2 88331653.9 89156370.9 70495914.7 88825570.2 93611689.5 118595339.2 66020470.8 66840460.6 62268328.2 54225314 85442865.9 77135246.9 78353520.8 79802463.7 94037942 84301288.9 56091854.1 117203358.8 79900247.6 95417282.2 85890110.2 78945882.9 85243983.2 92251703.1 89481431.1 52527882.3 118502453.2 68305087.9 99527382 125890702.6 70839772.8 43322113.9 82889097.1 68283738.9 102653223.8 83690934.6 99433349.1 88916079.4 50168917.8 58598098.1 89831882.2 99334949.7 50758552.4 86513426.4 104112322.8 94583732 84340467.6 83544897.1 135410065.2 140702414.7 101037526.4 99821222.3 73439715.9 74313059.1 72807330.3 80296257.4 64032624.5 124145714 108882389.3 81297806.4 85637426.5 72250049.3 100346110.2 75913893.9 131769745.6 65210570 65181367 89152316.2 70392512.7 82972376.4 82920904 77981378.3 93616642.5 93548852.7 66450242.1 85707435.5 114939589.8 73804031 125260964.2 82049651.7 81483179.2 64764072.4 63019299.5 121156737.7 67266309.8 54620471.7 122372011.9 56740228.7 82091918.8 116970817.7 77887321.6 60796890.2 71223588.5 107272740.4 82494695.8 77593685.3 75127250.6 120193538.3 124144083.5 83934979.7 82338203 70938931.4 79428560.2 68967980.5 72520342.8 81509725.2 98151933.7 98009894.7 88571189.7 80451671.6 102604418.6 94370445.1 80158842.2 58292141.8 65711574.8 62746200 70071163.4 73139307.2 98070917.6 96007634.3 83235946.2 85682757.8 68774602.6 85844471.1 115044221.7 84115204.6 63447809.8 84916288.6 62550043.3 65025348.1 104666397.6 82681111.2 66705543 65543816.2 63545286.9 44730809.2 83015280.9 83231683.1 112335762 61328508 101571638.1 82669457.1 111561994.5 120352469.6 108668508.3 109109898.7 167202517.2 125952902.3 93181817.2 43872594 117513403.3 55015662.6 64459087.4 63666730.2 79387583.8 86027212.6 91664834.8 96281645.8 76114449.1 111807492 74382768.6 76818170.4 81298487.9 66534117.4 82125704.5 85571514.5 85716371 91114752.5 71000302.3 75443865 65563474 102431562.8 58921329.2 81891888.5 91226156.1 112248250.1 71933323.9 92755695.1 98888152.3 56244547.3 84626824 84704598.3 116192007.4 114231364.5 56649181.5 68329850.6 58375296.6 76596224.2 85817667.8 94964707.4 112223923.3 135067352.4 65632997.8 65138576.9 94216029.2 56592070.6 128635356.3 141507413.3 84187008.1 80832410.2 81254550.6 90798679.7 74999085.2 86762807.9 105386234 83585466.2 63375047.2 71650628.6 103600871.4 103043549.6 71587175.4 139728570 105008590 90969508.7 73169858.2 70286719.2 66666213.1 82756941.8 92775980.9 116853462.7 95870566.1 90652422.3 96309869.3 99072242.6 74741425.7 95258643.3 67581426.9 83835292.6 80137202.8 88844786.3 61118650.2 61859260 27222456.6 77477939.7 68128827.1 81643490.1 60900482.7 80489035.6 81222982.2 126038192.9 73654636.1 74921159.2 72904916.4 118445578.5 64355873.2 269.9937_66.9 C03149;C10971;C10972;C18244 N-Phosphotaurocyamine;Taurocyamine phosphate;N(omega)-Phosphotaurocyamine;Isoimide;N-(Bromophenyl)-3456-tetrahydroisophthalimide;Imide;N-(4-Bromophenyl)-3456-tetrahydrophthalimide;24-Dichloro-3-oxoadipate M+Na;M+H-2H2O;M+H-2H2O;M+ACN+H Multiple NA;NA;NA;NA 269.9937 66.9 4;4;4;4 270.0915_47.5 5412718.8 1655156.3 0 0 1002954.9 0 0 0 0 3538339.4 0 4050418.8 3176172 0 0 0 0 3854985.6 763404.8 0 0 0 0 0 0 0 0 5918328.4 0 0 0 0 0 0 0 0 0 0 0 3011671.4 0 0 0 0 0 0 0 1094990.8 0 0 2055819.4 3350183.6 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 1214018.3 0 1582944.6 0 3216721 0 0 0 0 0 0 0 0 0 0 0 2737713 2670492.7 0 0 0 0 0 0 0 0 0 0 0 2063334.2 0 2045384.3 0 0 0 0 0 0 0 2276079.9 0 0 2130831.9 0 1890751.3 8874282 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3750317.3 0 0 2898927.4 3377559.7 0 0 0 0 0 0 0 1940766.9 0 4661336 1446135.3 3177211.3 0 809407.2 0 0 3478155.7 0 0 0 1077488.5 0 0 0 0 0 0 0 0 0 0 0 0 5585684.8 0 1534524.9 0 0 0 0 5028713 1392068.3 0 0 0 0 0 0 3261261.2 3769161 0 0 0 2417908.4 0 0 0 0 2490009.7 0 0 0 3097264.7 0 0 1558733.2 0 2949678.4 2066878.6 0 0 0 0 0 0 2658865.1 0 0 0 2985278.4 1018105.3 0 1491007.3 0 0 1140442.2 0 0 7617163.2 0 1874894.3 0 3819522.5 0 0 2884484.7 1781532.6 270.0915_47.5 C00294 Inosine M_[+2] Unique InChIKey=UGQMRVRMYYASKQ-KQYNXXCUSA-N 270.0915 47.5 1 270.1101_43.4 0 9545871.9 0 9217363.4 3858120.6 0 0 3202427.1 3370545.2 0 0 0 2523199.1 0 0 0 0 0 0 0 8442466.9 0 6049758.1 0 2722539.2 1988059.1 0 0 0 0 9490624.1 0 0 3748967.3 0 0 8640396.7 4711158 0 0 0 0 0 0 0 8028122.1 0 2477852.4 2538851.4 2819481.8 14160614.5 16064863.3 4070787.9 10838821.2 3543431.3 2684789.8 5324204.9 0 0 4983002.4 3918147.5 0 3525029.3 2494009.5 5122758.9 4530836.9 6245733.6 2826924.4 1509597 12022987.7 0 4755045.5 4933297.7 0 7082059.9 0 3682406.8 4342566.4 4650757.7 4224417.3 0 4078057.1 17744809.8 4734897.8 0 2675755.5 5234319.3 2995297.9 11919125.7 7922168.4 5184660.1 0 6161054.7 0 4504572 3642384.2 0 6607354.5 5567656.9 7551504.3 10210630 3343088.2 0 4017095.7 4460009.3 5606281.5 10416177.3 11465348.5 0 11272230.9 3299438.8 2950263.3 7906537.9 0 7888859.9 0 10475487.9 0 4792863.9 3605195 4224256.6 0 4667557.3 4805994.3 6759509.4 3653878.2 3912211.6 1474224 2995412.1 6830469.4 4699934.3 0 0 5555697.5 2307289.5 0 4257451.5 0 0 3682211.5 3393889.3 0 1121189.1 509648.9 14675503.6 9708174.3 11999792.6 6530244 12787975.1 5346139.2 6644877.5 0 7202363.2 8948416.2 7147895.2 6515342.6 6892846.3 6335938.6 3588785.1 5801349.5 9142319.4 0 2917232.7 3793341.3 0 6764292.9 4696477.8 13034119.1 5416920.8 0 4199676.5 5669285.3 8291998 1796188.5 0 2576301.7 5592020.3 2156792.2 0 6743178.6 11012230.8 15812224 4194693.5 3693523.8 3738066.4 18442686 0 5102695.2 3079724.3 0 0 12942167.2 7987135.6 2984223.6 4767568.7 2413229.4 6203095.3 3138937.4 3175671.9 10536146.1 5990740.2 4980065.6 8079883.7 5951663.8 7206067 3506836.9 3631209 6441569.8 5888257.7 4370079 10576754.9 3654920 13634245 4459398.5 7763576.8 3073667.1 3842313.3 11765371 7053912.9 5219144.1 1716410.8 0 8414077.6 1912908.4 5626671.7 17678391 0 0 2363919.3 3832563.4 12646683 0 5085612.9 4336746.1 0 3453970.3 1884996.5 9625953 4479557.1 4478101.1 6151878.1 0 2769016.8 0 0 2497460.2 7696281.9 270.1101_43.4 C15122 alpha-(p-Methoxyphenyl)-6-methyl-2-pyridineacrylic acid M+H Unique NA 270.1101 43.4 3 270.163_23.8 2924754.9 114689.4 0 0 660943.4 0 0 245707.4 0 0 0 0 0 211085.7 178513.9 0 0 0 159244.4 0 0 178279.6 283569.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366250.5 855483.5 0 0 0 0 0 0 336354.3 0 0 0 73187.9 0 0 0 0 0 0 0 0 0 0 387099.3 235154.3 0 0 300175.7 0 0 6264.8 0 0 0 0 0 0 0 1168856.6 0 461553.3 511372.1 71327.5 0 0 0 202373.9 0 0 0 1144730.6 0 0 0 0 128451 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203378.1 0 0 0 0 0 0 0 0 186556.5 0 0 0 0 0 0 0 0 293277.7 0 0 0 0 0 175724.9 0 0 0 0 0 0 156493.7 0 451276.3 0 0 0 0 0 0 0 0 0 0 0 0 308685.2 0 0 0 0 0 480222.6 0 0 0 0 0 321297.5 0 446689.7 0 0 0 0 116043.5 0 3597.4 0 111813.9 1178510.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246806.2 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 91564.4 0 0 0 196241.9 0 534119.6 0 411167.3 0 0 0 0 0 0 270.163_23.8 C07218;C11086 Zolmitriptan;311C90;Molinate;Ordram M+H-H2O;M+2ACN+H Multiple InChIKey=ULSDMUVEXKOYBU-ZDUSSCGKSA-N;NA 270.163 23.8 4;4 270.2299_25.7 133248236.4 88251538 123240142 110580022.9 186822359.3 195632680.3 129374138.2 267150275.1 287179465.4 309705162.4 410188494.9 268120185.6 142651755.4 166282361.6 293998355 159996028.5 121013133.3 329604754.8 353560492.3 250321004.6 265307692.7 245655000.3 101204229.9 275568018.7 360297464.3 133114105.8 125674166.2 163606412.5 230058211.3 368222809.4 190823974.1 278960567.5 289779337.7 260850166.7 271366132.5 217909907.9 343539130.2 293455517.7 207616307.9 303357585.7 112052301.5 309697276.7 334334091.1 191918575 305047608 233664312.8 222743965.9 203945514.7 134116190.6 137644691.5 155845636.5 109343025.6 134556178.6 150937797.2 245625988.6 360644736.1 232934452.1 241917953.3 115794738.1 319725870.6 364651750.7 269350762.6 341716821.8 235322309.6 437248722.6 209250926.4 182420171.2 108377435.4 235976532.9 240629569.1 250059811.6 314900339.5 153086778.9 175342417.8 168968626.7 165144051.5 126613595 189682669 227248295.7 181702223 196364422.2 121904428.9 265150759.4 256803600.7 206803541.9 181383567 205319998.7 226406168.5 314753398.5 171412193.5 180653521.5 286573873.6 209759678.9 126691417.4 324787292.6 237072620.4 385316549.6 151804602.9 146550773.7 163656777 99600805.5 142391612.5 144131659.1 191692448.9 349244025.3 360004218.1 302321986.6 282708603.9 227632399.9 261528983.3 199401041.9 338362935.3 299734983.1 204795414.9 261319438.7 154374639.7 323328639.2 207036851 331190912.7 209335816.5 127613749.7 283542228.6 259202421.7 140939066.9 225576423.7 272011827.3 216041401.2 180097923.6 185742134.1 235787260.3 170571187.8 364250746 345154110.3 520299523.7 203363303.3 189191867.3 243197928.1 55441989 209104666.2 257547526.4 264838769.4 217683144.5 124178160.8 176984298.6 283846187 210227878.8 105079136.5 101195203.1 138245343.7 141439079.1 104156077.8 126455032.7 188910024 143237067 131017168.4 182540514.5 168854069.1 167795773.9 117101290.5 286671356.9 251947467.5 210324707.4 192300583.1 239771364 350115729 311250928.2 186508486.4 346664718.8 183677376.1 161315125.3 194664987.9 213998625.3 231169479 132005313 158875376.3 140906509.2 263134156.6 222431352.6 368473951.7 285008770.3 207162027 206462201 322698215.2 198920325.9 261744985 323083712.9 427977191.6 294655206.6 242967589 287676840.9 176821635.8 245217869.3 436834636.2 302510413.6 447497694.8 259095638 129427665.5 109860970.9 175468265.5 131915739.2 117964893.7 114037988.1 219493116.6 420295026.2 177737605.5 251527905.9 251026698.6 228040789.6 172285796.5 178487269.3 254533259.4 303839765.1 280449361.3 199008724.6 249838519.2 177022814.8 312857095.7 339884722 206790208.2 235148945.1 235671934.5 244110405.4 102884657.7 98651256.7 327391910.4 269802383.7 190125363.9 232881611.7 332768223.7 255112107.8 413140412 268421589.9 206046068.9 295064101.1 86270263.3 201479298.1 137870141.1 336786493.7 231581269.1 258639573.5 212477994.6 380696092.9 151079336.3 97985532.8 94226692.5 152559790.3 204362451.2 270.2299_25.7 - - - - - 270.2299 25.7 4 270.3157_23.5 546297.7 2617511.6 437799.8 475660.4 3076465.3 367654.6 81245.6 0 162366.3 0 525640.4 1312474.9 313389.3 2328937.5 0 0 109131.6 0 0 172375.6 406245.1 197336.2 0 947463.5 459783.7 120455.2 172827.2 338182.8 618161.9 0 214171.7 0 0 0 462654.8 1070262.7 0 0 101661.1 0 129418.7 755346 183361.7 563954.8 326436.2 582037.7 144101 338167.4 124335.4 1437994.7 0 0 363276.9 338128.3 286261.2 354383.6 405055.6 2130366.5 297837.7 0 1114369.6 0 505336 1045991.7 0 352327.2 388633 343692.8 0 0 422463.8 549813.1 266429.2 497254.7 3427697.3 179826.6 545937.2 794168.6 258335.6 884138.5 572347.2 666779.3 875120.2 0 307171.5 124009.1 0 301383.3 268398.8 166590 0 164947.8 0 315538.8 259951.2 189856.4 1263767.2 396721.7 246006.8 0 0 0 326061.6 0 0 308803.9 353704.5 0 0 0 234334 0 161216.1 0 166807 0 259763 0 0 0 332967.7 281732.3 0 236943.7 548578.1 0 0 266071.6 0 279084 1273365.5 0 0 0 0 0 433402.4 0 0 0 824411.2 1099372.1 789792.3 351128.4 399533.2 0 2537852.8 203450.5 0 0 65657.7 0 346932.4 473201.3 670771.2 1062208.6 0 0 365540.3 548605.4 2914597.9 267494.2 414266.8 833810.6 296398.3 407269.5 462784.3 373006.6 907146.4 0 696187.5 435645.5 241338.7 390609.5 208293 0 964269.9 0 0 567332.2 382055 289958.6 0 374701.6 235740.5 508482.4 521646.4 0 188972.6 0 553812.4 0 0 0 0 0 1069881.5 0 0 0 0 1649840.1 0 498837.3 0 0 0 0 0 365069.5 365198.7 0 334645.8 363883.9 0 0 431224.3 0 0 0 0 0 2256257.3 306175.2 0 298114.7 0 311515.9 360812.2 1088696.1 318649.6 0 359631.1 349132.7 0 0 0 0 367920.4 0 330484.2 2809300.8 0 0 2290698.5 0 0 270.3157_23.5 C01387 Octane;n-Octane 2M+ACN+H Unique InChIKey=TVMXDCGIABBOFY-UHFFFAOYSA-N 270.3157 23.5 4 270.7889_52.5 0 24781735.1 29645569.9 28554264.4 0 0 0 0 0 3590647.1 3435479.2 0 0 0 7650981.3 0 900885.4 3010571.9 3807693.9 1073602.6 1420784.8 0 1732044.9 919119.7 228463.2 44932063 24979335.8 16373958 2570541.4 3815515.2 1252381.8 1537398.1 3476387.1 0 6841926.2 0 3169283.7 1693994.4 6189807.8 0 0 3352241.7 2076685.6 0 1129674.9 5869450.5 2940811.9 0 14054451.2 19820956.7 31160076.4 40746498.5 36425347.5 33799712 946325 3280492.9 3190942.2 3087181.7 2484253 4223754.5 6235755.5 8146569 8073266.9 1778727.5 5001678.2 5485490.7 2211950.6 3464697.6 4677819.4 6017128.6 4576835.2 6148961.4 2981846.4 3375321.6 47482686.7 32238557.6 2528221.3 4986683.3 4681544.6 4151504.7 5284372.6 5003930.6 5477400.4 2328012.7 2668102.5 3466012.9 3351815.3 1142924 3883825.6 7638426.7 2862335.6 752817.8 14057073.4 0 1671951.4 3000911.2 6770289.5 20509019.6 31721292 34842428.5 15431999.9 28315651.8 18746420.1 5260400.8 5722778.8 3123965.9 4915022.8 5488192 4159852.5 5524960.4 5816545.7 4406721.1 5007962.7 5871122.5 6627581.9 0 5162904.7 4383169.7 4852380.6 4803617.1 2883989.8 6503827.3 4606877.5 26407852 4176481.1 0 0 6254016.7 3608772.7 4449211.2 4744365.6 8903754.3 4651339.8 5780984.8 5731201.4 4604837.6 0 0 4489397.6 9268278.1 5021252.7 4337347.3 4502025.2 4682405.9 5955877.2 6515788.3 45140980.7 17799154.9 72578143.1 41391120.9 20419010.7 9228104.7 4626124 0 6218925.5 0 5256145 4287750.5 6398434 4103589.9 3220009.5 3211079.4 0 5428493.4 7320980.6 4362830.7 4679030.2 5026923.4 6533474.2 3300180 15081888.7 2544767.7 0 46488937.7 7764660 5464259.4 6200419.1 5022067.8 5066159.1 4322585.4 7392660.2 6390573.7 0 4211006.5 6981629.1 5902578.2 3781011.6 5114930.8 4943561.9 2612698.4 0 3814098.9 4438193.4 4186744 3015197.8 0 57433105.6 2117224.8 32108686.5 29174995.5 26755001.4 0 4247268.1 3273419.5 5297270.1 1297260.5 5718818.4 5805491.7 6284385.1 5079821.3 5315620 3218204.3 10669301 5467742.7 5743968.9 3921530.8 4081503.5 0 5139829.8 5684021.7 3035432.9 5274870.9 50753265.1 46177171.5 5124236 4700333.7 4669050.2 4066767.8 0 1736904 672188.6 9465908.9 0 0 0 3077468.9 1153623.8 7082031.6 4840969.2 4923360.9 2687933.9 2695507.7 2661118.8 30093127.2 25071681.8 16225701.4 1832120.1 270.7889_52.5 - - - - - 270.7889 52.5 4 270.7966_55.1 16530755.5 61614171.4 51579102.4 74589884.5 30889351.2 38312349.2 35955306.2 33453143.3 38854069.1 32632412.5 36396798.1 30016794.9 26134057.5 32101672.9 30102136.8 32196035.7 35046235.4 37753228.2 36228590.6 33646953.1 35411469.3 37456381.2 33997767.5 33094730.9 40868403 56007533.9 54845025.7 61265580.2 36218740.2 45020793.3 32796142.5 38389382.2 38579733.8 35373357.8 49469508.2 31014920.3 33239963.2 36799846.4 35894908.7 32292623.7 21136390.5 34658533.8 33202098.5 27901631.8 22718562.7 34652052.9 30080855.6 33391511.9 74177511.1 49892674.4 54783134.8 62407542.6 70241832.5 71641636.7 32276031.1 35444829.9 29698130.1 33056957.5 30855741.4 31406197.5 34840579.1 30198723.5 39492057.9 29443455.4 33258809.4 40051846.2 42078465.8 37988558.5 33742665.6 35036904.1 32822302.6 46060012.2 33318356 29367581.2 53613698.2 69828859.3 25772289.5 35837068.5 33955692.6 37854660.7 25888200.8 28856801.5 51115396.9 31635511.6 30059000.2 31746363.5 32593644.6 28670065.9 26085924 47770046.2 37591665.4 29433312.4 60250791.8 32199560 33153208.5 27947409.2 40427232 52322076.2 44179690.2 45459381.1 56147477.5 44751950.3 59681523.3 36671724.2 34667846.5 30822877.2 35639239 33142005.1 38313710.9 36895000.8 34908264.7 31888848.4 37524410.2 37960119 36817520.8 31863885 33544800.5 31057564.5 35902381.3 34138597 33130861.7 34791343.5 35457056.4 45959716.5 36412440.9 32855597.9 50139778.4 31410012.2 27544718.4 29935913 33395002.8 35384599.8 41675241.2 34931366.6 29842037.7 33497124.9 30511754.4 65417139.7 30525976.3 27917101.2 30792844.6 27940134.7 31501199.5 29750865.5 38557084.6 36606267.7 54617395.5 95396210.2 59217259.5 56578459.4 85000067.2 36111607.7 39243974.3 36949299.3 23160823.4 39123749.2 34604815.5 30573125.3 39643047.4 37805580.1 37031040.1 37501487.7 37721186.9 35467585.7 39928607.6 45631599.3 39553752.2 34188352.9 37532384.7 32837666.9 31454741.8 34399355.2 34589303.1 47017996.4 36840335.3 30009174.7 24000848 31315211.5 36623766.3 37697760.2 40182971 34965358.3 25420976 33300342.1 32917271 31985475.8 35994789.2 27512290.6 32931816.1 35096975.8 35167667.6 24249173.2 30919330.2 36963163.8 37208006 38438005.2 55418857.3 93837880.2 42813911.2 53992198.1 57091133.7 71685068.3 33709725.8 39038271.3 33826785.8 31854785.9 34302030.9 26383747.2 37216731 29013247.6 35015261.3 37062161 53097486.6 34804674.3 34366131.7 29740262.9 35202321.9 29928337 32712084.5 35392431.1 32238378.9 33788619.2 49230337.3 42876533.6 27862957.5 32658198.1 35128037.5 29932151.1 31450455.5 33832763.5 31105252.7 58081275.2 33422314.1 34227719 86818551.1 32555154.5 33677788.3 29317601 32635458.5 38892319.7 31604868.9 41929513.3 23448274.2 44307678.8 41586699.1 47440052.4 25327989.6 270.7966_55.1 - - - - - 270.7966 55.1 4 270.8437_55.8 0 0 0 0 0 0 0 0 0 2639643.8 0 0 0 2080032.7 0 0 2517292.1 1840492.3 0 0 0 0 1911806.2 0 0 0 0 0 0 0 1163366 2467453.9 2123647.9 0 2500889.5 0 0 0 0 0 2724766.3 2588457 0 2158647.8 0 1817892.6 0 0 0 0 0 0 0 0 0 0 1960957.8 0 0 0 2665834.6 1778624.3 0 0 0 0 0 0 0 0 2257076.4 0 0 0 0 0 2080990.4 0 0 0 2620341.9 0 0 0 2080140.5 0 0 0 0 0 0 0 0 0 0 1858518.9 0 0 0 0 0 1889232.9 0 0 1395811 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2420970.2 0 572391.8 2546234.1 0 0 1946230 0 0 2216567.2 0 2484420.7 2381868.6 1866540.7 0 0 0 2787578.8 2219376.6 1997783.8 0 2100685.4 0 0 0 0 0 0 0 0 1672718 0 1472491 0 1948144 1975236.2 0 2214870.7 0 0 0 0 2392609.2 2215884.5 0 2141254.9 0 2501794.2 2205699.6 0 0 0 0 2119930.8 2361315.4 0 0 0 0 0 0 0 2301699.5 1782218.2 0 0 0 0 0 0 4003962.6 0 0 0 0 0 0 0 0 0 1894776.2 1744612 0 0 1763000 2982732.5 0 2406070.2 0 0 0 2299444.6 0 2407212.9 0 0 2029580.4 0 3010009.1 2753354.5 0 1162738.2 2181483.9 2445602.8 2618363 2159317 0 0 0 0 0 0 0 0 0 2235631.5 2739829.3 0 1703601.9 0 2171886.6 0 0 0 1455493.6 270.8437_55.8 C18141 Pentachlorobenzene;12345-Pentachlorobenzene;PCB M+Na Unique NA 270.8437 55.8 4 270.8781_125.8 0 0 0 0 5342271.4 11104052 4628994.6 0 6672329.5 3572304.3 3516011 2503051.4 2101621.9 6890853.6 0 0 6435172.1 5839104 2572955.4 2574771.3 2021469.4 5415012.8 7854996.5 3639804.3 7890703.2 0 0 0 4843420.2 6502236.1 2868672.8 10685432.9 2273158 0 13998465.1 1800726.3 2718802.8 2747538.6 0 2779221.3 3096906.5 5851994.7 1237321.4 3067774 1804128.1 1581888.7 0 6128993.5 0 0 0 0 0 0 765653.9 6160380.9 1680280.5 905341.1 11919120.6 1380938.7 4825783.5 4269431.1 6483510.8 2156243.3 6528933.4 5827931.9 8305931.1 0 5524682.8 0 2822038.7 2906280 1405791.5 0 0 0 3437723.9 0 258776.9 2707491.1 2935066.1 0 1848723.7 0 6609602.7 0 0 2604588.5 3638008.1 5472001.3 7761762.6 4205252.9 0 12552648.8 6208072 3091070.9 0 0 0 0 0 0 0 0 4694374.5 0 2880303.2 0 12766403.1 5582163.2 4274055 0 0 0 6823157 3258650.2 0 3175480.4 0 2348396.2 7290895.5 2818324.6 6514616.6 0 5000273.4 2849173.1 6664402.4 0 1398863.9 4390710.6 2105415 4077397 0 2774889.8 3470732.2 4470911 0 0 4727815.2 3940537.1 3505446.8 2224031.3 2034847.3 3675189.3 4738661.7 9283241.2 0 0 0 0 5537960.5 1722570.7 5229466.6 3753116.8 17919690.4 0 2928774 3360526.1 3386122.4 4312265 4323972 4950056.2 5335454.1 3684392.3 5770098.4 4491862.1 4857127.8 3398278.2 3541623.8 5140784.5 3415348.4 3557749 2408672.5 0 0 2461669.2 8626781.8 0 0 4023402.5 0 2323262.9 0 2586986.9 2675790.6 2506119.7 0 12942762.5 0 4641970.4 2335283 10594774.5 1860499.1 0 4832791.6 0 0 0 0 0 0 0 2787932.9 10314264.1 0 0 8176017.4 3453646.5 0 0 0 0 6049195.3 0 122576.3 7374931.2 3335277.3 2941787.8 4406808.2 0 5409402.8 6403859.7 0 0 397084 1747004.9 7135730.4 3736702 2976910.8 2063601.4 658459.1 0 2801328.4 403660.3 0 4465613.2 0 2658880.1 0 6285541.3 0 10644967.4 3307859.8 0 0 0 2915597 270.8781_125.8 - - - - - 270.8781 125.8 4 270.9582_58.1 37834117.4 10781453.5 16929730.1 16531964.4 82926303.7 76739287.2 61119635.2 81500386.2 65915749.7 98380974.9 59673854 78560815.6 86093744.3 78772267.4 66687149 65174883.5 78578663.3 97847690.3 78862605.3 72421649.7 77509816 93184290.6 57652012.6 75321111.9 61727568.7 16792062.9 16878330.6 46147195.5 112044487.3 65634131.2 77193590.9 93940276.3 51751587.9 75447987.3 71326194 57373630.8 68282836.3 58015726.7 69367496.7 82302991.8 53834155.9 81991795.3 64164387.4 62773015.2 88387960.1 68804088.8 60725527.5 64289689.4 15830231.1 15329333.8 12039414.5 14366712.6 21622584.5 21288885.5 81888325.1 81564658.3 65505562.4 67046126.5 83625667.1 83153200.4 87151050.2 99249952.2 74937596.6 80914156.3 93060345.6 71001192.6 64990859.6 61770435.5 87319299.5 91144403.2 90264353.7 57383547.5 71500970.7 67906723 19653187.5 19126215.2 71817853.6 79190565.5 87196959 70787890 81524354.6 69495434.7 90641172.3 42892465.5 69645410.8 53975472.9 65405895.8 85465099.1 79926137.1 54712151.2 56552477.2 71235639.8 27344818.6 58963859 49696495 77716812.5 62530120.3 13204465.2 12863392.5 11156540.4 5367024.2 8872354.6 8658629.5 75193801.7 75913906.8 67416470.2 74547508.1 61841439.1 72667008.2 105068902.4 93378251.7 65827862 97689687.6 81688901.3 86362888.5 80509039.9 69521946.9 83230621.9 59342805.9 65111452.2 74770643.4 90347297.3 88599355.7 8330677.1 57869064.7 60201726.2 87418348.6 76468222.1 69978298.1 82581078 50720701.6 63387572.3 65121468.6 61686794.3 50695059.9 66491676.8 64423377.9 51323521.2 68324776.4 55889020.9 78520067.6 86343250.1 66995701.1 55826345.4 79366934.7 82007672.4 20212926.8 19420599.5 17596237.1 13820757.6 22774350.3 4391106.7 89721288.6 62302846.9 38102950 47867258.5 40208538.9 86968127.5 61417940.2 64581171.2 73037049.4 77413036.8 69399550.9 61373672.9 75271895.1 98089374.4 50618804.3 55353216.3 54791617.7 46738210.5 62553238.1 73541572.8 71788907.8 21312895.1 7471695.3 74748420.9 86998015 74334531.8 90955910.7 94362961.8 64094184.6 87045498.8 59133064.5 73115887.5 74113447.2 74666600.7 72208135.1 58970648.9 88328233.3 52551609.6 67970138.1 71770666.2 92595424.6 79769071.4 78694343.8 79781360.3 22363067.7 20330027.1 12756795.2 17029498.4 18698036.9 19099276.6 87126775.5 86228614.4 59058599 87759449.4 73523163.6 69343665.1 78144094.5 57406761.4 63153064.8 65065726 73487291.8 66204645.1 71019976 70971699.7 84516752 119948129.1 68830826.2 58129958.7 87662030.5 75740093.6 21213273 20941441.5 84773862.1 83083440.3 79012936.9 67110092.2 63833238.9 85683933.9 117938240.5 44972835.3 67023516.4 59399126.1 46739726.9 54831185.3 68481445.6 75781534.6 53136079.6 59641010.8 53773471 61839806.5 74279337.8 16573426.9 15581786.5 14965831 39467851.5 270.9582_58.1 C19398 trans-14-Dichlorobutene;trans-14-Dichloro-2-butene 2M+Na Unique NA 270.9582 58.1 4 270.9644_104.4 4245657.1 9300366.8 6670117.8 6849096.2 3736306.1 3687506.8 3531776.7 2599524.9 3206410.2 4178743.4 5229409.3 2867281.1 2520942.8 2478389.3 3626776.6 2837889.1 3696307.6 4176893.4 2918181.5 3095872 3091158.6 3074311.3 2736523.1 3162608.2 3010973.1 6957623.4 6535170.2 2092837.8 3530974.1 2920358 3001484.5 3579434.4 3681661.5 3220122.9 5108081.8 3810240.4 3200890.5 3102442.5 3251845.2 2867477.9 3602011.4 4913162.1 3392148.9 4252710.6 3199565.5 4160478.9 3954949.2 4435492.1 5805658 5128975.8 7154918.9 8808549.4 1060937.8 2717285.5 3162971.5 3145821.2 3862809.3 4446623.5 4167563.4 3853168.2 3587453.1 3183618.5 3835470.4 3977004.4 4914682.1 3716015.6 3405703.8 3912581.5 3388353.2 5013869.1 2349696.7 2942627.4 3255202.4 3539517.3 8126000 2937700 4268572.8 4326847 3267005.5 3011498.3 3206162.2 4603963.3 7628478.5 3959758 3426628.2 3459158.4 4054185.8 3816653 3474892.9 2827269.2 3793556.8 3454992.4 2250141 3427337.2 3544175.6 3839848.9 4075221.8 7240483.4 5685832.9 7220421.3 9472227.7 6308017.6 6389361.1 3089720.4 2964744.1 3532742.9 2893637.7 2916795.7 3479983.7 3656294.1 3723108.8 4335852.9 3905787.8 3481794.4 3997449.7 3290192.3 3164159.6 2805155.4 3210790.3 3117038.9 3799429.5 3675158.8 3476182.2 8582309.5 3934500.4 3426668.3 4719720.5 3943422.2 3382218.5 3552736.1 2684862.8 3429045.6 3821063.2 4296561.6 2716307.4 3076381.6 3672407.1 2553155.1 3559030.9 3899336.5 4150090.7 3489009.5 4455029.6 3591136.2 4345328 5778902.9 8759248 3730659.7 3544092.2 4639144.3 3608881.3 2162580.8 2337679 2533515.3 2906855.2 2434532 2565482.4 3785647.4 2724527.5 2729394.8 3505702.7 3567108.7 2681738.1 3071605 3251900.4 5227648 2947399 3142572.5 4192592.1 3977420 3888765.1 5323557.7 3547827.7 7536557 3707469.5 3431732.2 3326388.8 4721798.1 4943446.1 4784069.4 4462514.7 4198468.7 3858907.9 4288542.9 3625137 3768773 3948086.9 3465119.5 4744379.3 3983865.1 4582269.4 3972213.6 3580608.6 4021759.4 3921438.2 4987819.2 10230368.5 5678898.4 7577420.7 9982741.7 6225710 6806499.2 4060189.8 5152693.5 3957284.6 4426485.8 6390207.6 4527624.6 5228660.3 2809815.1 3856863.9 3655727.4 1593720.4 4435618 3776751 5466895.6 3779183 3884976 3331022.8 3531210.7 3479053.9 4115102.6 7706349.2 5320242.9 3996786.4 4001646.5 4151630.7 3645666.3 3297733.9 3677741.2 3774585.3 2925260.6 3502043.3 3786417.1 425753.1 3256559.8 4033055.9 4418268 3332677.5 3345570.9 2976674 3037197 3609457.5 4510127.9 4178184.1 5677791.6 2987587 270.9644_104.4 C18237 Molybdoenzyme molybdenum cofactor;Molybdenum cofactor M+H+NH4 Multiple NA 270.9644 104.4 4 270.9644_272.1 372800.1 2089730.5 1432939.1 1727358.6 694546.8 991759.8 263988.8 715485.4 1366733.8 1204026.8 953305.1 1358232.9 1144190.7 655321.4 821991.5 935742 1383176.5 951424.3 1237983.4 1126453.7 999717.8 365326.8 1019585.8 879756 1320725.5 793969.4 585321 647256 1278364.2 1379740.7 750814.5 1198384.1 1319316.3 1259224.7 1478697 1103351.1 1307389 891678.9 832250.3 836653.4 966275.3 1667417.5 964828.4 1783006.6 1498891.6 1513145 1213228.2 845734 1468925.7 452347.1 861290.3 997468 420266.7 169250.9 1156347 1361928.1 1495260.3 1647386.8 1301685.6 1516172.2 1278659.8 1224656 1208970.6 1587334.1 1327845.6 982135.6 852628.5 561277.2 1065940.2 1695107.3 1076151.6 1164552.7 1476968.4 1246167.8 459333.2 276703.6 1340547.9 1741290.8 1255754.9 769068.4 1089141.5 1065682.5 1642358.4 1252595.4 1113201.6 638309.2 1123283.1 1057998.7 906218 1378600.3 1309073.5 943507.6 926244.2 851523.1 1509504.5 1450743.8 932511.3 485488.2 448535.5 456481.3 511079.4 116458.3 431904.7 1859266.1 948004.5 1060277.2 1148740.4 718528.9 1327256.8 893107.7 1033043.2 1154544.7 954089.5 1170186.4 1042489.4 1408505.3 1037597.2 1160653.2 695226.4 743361.1 1168396.2 882279.5 865043.1 520329.6 922492.9 1333330.8 893220.4 1446198.8 751294.5 1549781.4 1020869.9 670445.2 1371474.1 1298704.4 1135916.3 1255045.9 1035276 592899.1 1746690.8 1791671.5 1711357.3 906711.2 1251533.2 1025796.5 1658535.4 1565731.5 1163101.5 863509.5 301852.2 134334.5 609600.1 1107136.8 1288294 1257762.8 1072935.3 1276205.7 1444102.9 1728011.1 996832.3 1505027.4 904070.7 1215109.4 1434086.1 817004.8 958665.7 1092754.3 1330260.1 778547.9 1341515.3 995008.6 1151023.4 965215.8 1250356 627740 877114.3 761281 1014341.5 636159.5 1192830.2 1703526.2 1297595.7 248926.9 885100.4 933852.7 1456906.3 874182.7 964930.6 449238.5 1091363.5 1551545 1980586.4 691674.7 616806.1 1271576.9 1137864.1 1283503 1326916.8 752763.2 425267.2 618986.1 621065.1 962642.7 1359884.6 1251367.9 1030215.7 1770424.9 1726455 1322601.4 1852829.7 1625470.3 1092420.2 880658.2 570371.6 651855.9 1091907.6 1268089.2 816305 1258949.5 1158009.9 847930.8 1434011 1243306.5 436293.3 62410.9 929217.4 969336.9 616620.5 1364606.4 1102272.5 1290215.2 1347546.5 795751.5 1020823.3 979675.5 0 467800.4 1265539 1353560.2 693021 1446166 1071618.5 1228632.5 1090306.6 1008035.1 613157.7 510644.9 1226634.1 270.9644_272.1 C18237 Molybdoenzyme molybdenum cofactor;Molybdenum cofactor M+H+NH4 Multiple NA 270.9644 272.1 4 270.9773_71.7 7915750.8 23461761.4 10692731 9847724 3566304.3 3232962.4 3865979.5 9284887.7 3950438.6 3726858.1 3695969 1660016.2 8157123.6 3024885 3426193.6 3571831.1 2987797.7 14158976.6 3537929.8 10114025 3385028 2920635.8 2884270.9 2924041.4 6238895.7 7323129 14647497.8 3041522.7 3229960.6 2677425.7 3289385.2 4391140.8 2311238.8 2356681.2 7066632.7 3026702.5 2901479.9 3724530.1 4492124 6935598.3 2603138.2 2794848.9 2867944.5 3424507.4 1665536.2 3446300.5 2219135.7 3251293 3878581.6 4491835 31851851.5 27011022.5 13403222.6 18272065.3 11229341.3 4150412.9 3982219.9 3936353.8 4496427.3 3846525.1 4219596.7 3111778.7 3786893 2426089.8 3653174 3331746.1 3063193.8 3462004 3617674.6 5585322.8 3356725.7 2965047.4 3489511.3 3527700.3 8352184.8 14664212.4 3724517.9 3533501.9 3612249.8 6070255.1 4120972.8 4023362.4 4431049 4202524.3 3156758.2 3042227.2 3094116.7 4200230.2 3879870.2 3248996.5 3396059.8 5631452.9 3897667.7 3764974.2 3533715.6 3393532.9 3340276.1 3863532.5 3618586.6 29358900.6 34683415.2 6367645.6 5804013.7 4923679.9 4830857 4650291.3 5067284.9 4703061.4 3213109.6 4298237.8 3900168.7 4725647.1 6823759.1 4020312.8 4106831.8 3876979.7 4110176.6 4012373.4 2407116.6 3453618 2909982.8 4521287.3 4321936.3 4825780.9 4757855.8 4589543.9 4761907.5 4487534.4 3767963.7 4127341.3 3983972.8 5039080.5 3695743.6 4610074.5 4217360.5 4384516.8 3992958 3889077.7 3532574.8 3824325.7 4409418.1 4237030.8 4144534.2 3497624.6 5076122.5 7128444.1 7102242 6474319.2 29504409.2 23801331.8 23882845 4524003.8 4245110.7 5347475.2 4587150.6 3660503 4688812.2 4049882.2 4920788.8 4930025.7 3729063.7 6289550 4158668.7 4400383 3842410.3 4249333.3 3878252.8 3949243.3 3712341.7 3616677 2758485.2 4407641.8 3349955.8 5678855.8 4288417 4540991.5 3329374.3 4752326.6 4939810 4148010.2 3168310.4 3367753.7 4628744.5 3494175.2 3115850.4 4942557.1 4040573.8 6328530 4323634.9 3855471.5 3569575.4 4580786.5 5599426.4 4007538.3 4339010.5 3786037.6 3656495.1 4882539.2 31458987 40270412.3 7740453.8 6246065.2 3012426.3 6296487.5 3846631.6 6067070.5 3770288.1 4605794.2 3516074.8 6171604.4 5797465.8 4540335.1 2991731.7 5439044.7 3575614.3 3866313.1 4684512.8 3931150.5 3851490.1 3577535.5 4341476.1 4893308.3 4848324.7 6010011.9 5717725 3395932.6 6017591.3 4879578.4 4120522.5 5846126.5 5404684.5 7573129.2 4223891.2 4194219 4068699.7 3704038.1 4080811 4895124.6 4938346.1 3556904.7 4851029 3679474.5 5164553.9 4443988.3 4691849.5 8646241.7 5675624 270.9773_71.7 - - - - - 270.9773 71.7 4 270.9861_117.1 0 5276400.1 4484431.8 3740835.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6326520.8 6105306.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4424992 3982559.3 8181074.1 8491624 3728515.6 4205443.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6845952.4 4862472.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8188083.1 6134913.3 7992999.3 8463725.9 6346101.1 5619356.8 0 11319106.2 0 1690795.8 3642579.5 0 2494501.1 0 0 0 0 0 0 0 0 0 0 0 0 0 7183777.2 4660789 5651012.4 0 0 0 0 3816440.1 0 0 2981609.3 0 0 0 0 0 0 0 0 0 0 4833593 2183306.3 8075790.2 6318141.1 5284107.5 3716740.8 2533127.3 2553459.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6639038.8 3543281.5 0 0 0 0 0 0 0 0 0 0 0 8601308.6 0 0 0 0 0 0 0 0 0 5606227.3 3621937.9 8919238.9 8384186.6 5988418.4 5268017.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7923371.1 7040912.3 0 0 0 0 0 0 0 424761.3 0 0 0 0 0 0 0 0 0 0 0 4822549.4 5404815.5 6348009.5 0 270.9861_117.1 - - - - - 270.9861 117.1 4 270.997_67.1 3413729.5 6645151 3148839.2 4971135.1 3262590.5 3741417.8 4474123.1 4062440 3304475.4 3479629.7 10009625.1 4156778.8 4371895 3484372.4 2435725.9 3719538.7 4607575.8 2891104.6 3055230.1 5688059.1 3948991 4429694.3 4052134.8 3489346.8 5236896.6 3934113.6 4366992 2528165.7 4878195.1 2861539 4665248.1 7893962 3271934.7 2632676.6 3712698.3 4046809.2 4791422.8 4463689.3 4584978.5 4159481.7 3806176.6 2797353.6 4422269.2 4366555.4 2059937.7 3819574.1 5070928.4 6032028.8 4110013.5 4436802.2 6303810 7260840 4967177.4 3658581.4 3045727.5 2532715.8 2576933.9 4227312.6 2686903 6285458.4 5226244.6 4213820.6 4829436.6 2789388.7 5150027.2 4059503.2 6796460.1 3027515 3101648.4 4518851.6 3325870.2 7498829.3 4250365.1 3951455.8 4743301.6 4953043.3 3051949.8 4099208.9 6379153.6 3331185.7 6308015.8 4224252.7 4012266 2805375.2 2980964.1 5840184.5 3245858.7 3260277 6371509.6 2399642.3 3834457.2 6516524.9 3725077 2771861.7 3522617.9 5391512.4 4552666.7 3537100.6 3304516.6 6176034.8 6793486.6 4242219.8 3885797.1 3587692.3 3876368.9 5076811.5 3500185.4 3583145.9 4869025.9 4540087 5929948.6 3139262.5 5472116.5 4919091.4 4114201.1 3882317.1 2862048.7 2316473.8 2751600.2 3375063.6 4928756.6 4432741.5 3941605.8 4306956.5 2628855.8 4206415.4 5688907 3599636.9 5432106.1 4103866.8 2460590.4 2625822.2 5024599.7 3326127.2 3141902.7 2871452.6 2629889.9 0 4049537.2 3766800.2 6100560.3 2591883.1 5344078.8 4018563 5475319.1 7278547.8 5414206.3 5576807.9 8757103.4 6053950 4252830.1 2384967.7 5814463.2 6499419.1 4045953 2964666.2 3898526.1 4168303.6 4307694.8 4686505.7 3619155.3 4677167.6 3231697.5 3071122.1 3982893.2 3176032.8 4026141.9 3353258.7 3779138 4166867.7 3325220.9 3201403.1 2685408.7 5399564.3 2418018.4 4269555.3 4203887.2 6182033 2936947.5 4057424.3 8558576 1763564.1 5799063.6 3831784.7 6339752.9 5313951.1 5395733.2 3527949.5 2861581.6 3669317.8 4257637.9 4911448.7 4885562.6 6473020.9 2564761.5 2755366.3 4311560.8 3820863.7 6484963.9 7548185.2 3976081.7 3895751.3 3830327.2 4237024.2 3646365.1 3921537.5 1965366.2 4028610.8 2751124.9 3431115.7 5226989 5034197.1 3118274.2 7164218.4 5030194 4748654.5 3449178.1 8531528.2 1747141.7 4023532.3 4440204.9 6078630.4 5167679.7 6094040.8 4583454.7 4765736.1 3236252.6 4956250.7 3204565 3980496.9 3903734 3938212.4 2741202.3 4258018.5 2439063.9 4162863 3399144 3780633.6 2976511.4 3975208.5 4135762.3 5897429.6 4265640.7 3291323.5 3066322.5 5607333 3258497.8 270.997_67.1 - - - - - 270.997 67.1 4 271.0267_116 1921010 934471.9 234835.3 0 1264943.4 1471328.6 1418876.5 2552262.1 967665 2284207.2 0 2171348.5 1479485 914395.4 3653941.3 948835 529975.9 714981.9 577086 1775514.1 680227.4 0 1799784.5 1310704.4 1828426.6 0 1362932.5 1043268.7 1267680.9 0 425763.5 3606250.9 0 1186646.4 1535677.7 1175788 2554144.9 1364061.6 1360006.5 1922590.9 2160922.6 1558249.3 1463237.8 0 1052305.4 1073887.6 0 3150354.8 1525637.8 5180976 340039.9 0 675908.3 2528253.5 0 4715886.4 0 1183259 1112519.9 2421124.3 2020508.4 2252065.7 2830011.8 0 0 145251 2311827.3 1387369.1 1572216 1042535.8 867864.5 3435546.4 1286613.8 207675.1 156981.4 0 657893.8 0 1443686.8 3352239.1 898329.5 0 0 1409650.1 0 1396564.6 1549909.7 542951.9 1378131.1 0 0 1320859.3 925240.4 2195509.5 2151778.2 987728.9 1273107.6 0 0 0 1886450.8 0 1504600.4 0 1448295.1 318491.8 2257049.6 949554.7 4338830.1 2479962.1 2485766.9 1826095.6 0 1167578.2 1978103.7 1520695.8 1759055.8 650943.6 939364 1646332.3 0 1006442.8 1987768.9 160740.7 2031577.5 1166046.1 5333971.4 2254959.8 0 2923461.9 1280866.2 1115931.7 1279092.1 1277703 3965230.9 918194.1 1210820.8 0 2312887.3 1073296.6 1295519.3 1243972.8 2301116.1 0 1544022.3 2785986.1 1666613.4 592488.3 886926.4 2109162.5 1692471 366966.3 1912537.8 0 2058378 1408089.9 881099.8 0 1307382.9 3528213.6 2868694 2042691.8 1852394.3 1149004.2 3448879.8 3163554 0 1572856.6 595847 0 0 1841124.5 2253998.1 815047.2 792688.6 0 1313252.2 505415.8 797374.3 0 4096612.4 670303.2 3021702 1705004.7 401010.3 1141545.9 0 0 1294358.2 2577625.6 767396.1 544550.8 316887.6 423936 2694443.1 720517.3 1560453.7 1456957.3 3725627.2 954004.9 1216249.7 1330203.5 0 0 0 0 5687096.4 2745921.8 0 1536802.2 765484.9 1295000 3801283.5 0 1325417 1103776.4 1646956.8 1488919.7 0 0 0 1390978.8 1885419.3 1112765.9 0 0 2545461.8 1275547.1 0 1781570.6 1561216.9 1025709.2 0 309337.3 0 1409946.1 0 0 803599.7 1483216.1 1621442.3 1811203.1 1061057.2 0 457994.6 948333.6 1490280.8 271.0267_116 C18584;C19239 Quinoclamin;Ethyl methanesulfonate M+ACN+Na;2M+Na Multiple NA;NA 271.0267 116 4;4 271.042_67.5 42858886.4 16387851.2 35278517.7 41261422.3 65807166.4 81202833.8 103001413 68833593 63433932.5 51718910.2 100170611 78863287.6 60516290.3 89719061.5 87423512.2 84336441.2 71836531 70077767.9 52863403.6 54442423.6 47640090.6 98034852.4 107731957.1 95801224.1 63414560.7 40126239 37601196.6 77991022.5 77578133.2 98680419.3 55538356.4 82681217.6 53691328.3 74078817.5 76606881.9 71529104.7 51199629.9 61941418.6 77295240.5 47518056.3 40369922 68538498.8 55204102 62006875.5 54297184.5 71105883.2 39516855.5 39106425.1 38390951.4 40097651.2 19937480.2 26187042.9 47074882.4 45557900 62798007.1 66610774.3 65662693.1 51859677.2 129372477.5 89337158.3 75990640.6 104777144.4 89145954.4 93178293 104078230.4 73191357.4 66532326 89888650.6 69879258.2 58775486.2 60799597.9 56340053.4 44435575.3 50865456.9 42439586.1 43880185.9 70820002.5 81480291.7 49974548.3 55123836.9 54259627 94194180.6 55783421 69840960.1 87618447.4 60078659.9 46577246.5 75277541 50192388.1 67675533.2 91293681 51926142.8 39354355.2 91184882.7 54021217.2 65668558.6 42042249.3 37964450.2 33484445.5 23696763.7 15583591.8 38805610.1 36327595.9 113194710.1 59512721.9 78804699.3 61435613.5 39194223.7 80732999.5 64594186.1 108863298.7 81356473.9 61252247.3 69125143.5 70528230.1 51785800.1 56093788.8 84967660.1 71248438.7 50076663.3 88027924 68500673.1 57857937.4 37528515.6 46842896.3 40729029.4 48552143.1 65652127.7 79368619.7 69979872.5 75942246 43600225.3 45328693.2 47555632 43034982.6 88761147.2 80842492.8 67067131.8 73023346.1 68716489.2 72976985.7 41033488.7 71151409.8 64067736.3 59206591.2 119694995.4 51364742.8 54994303 20610367.9 23389436 85785707.1 32998754.8 96157641.9 74133440.5 92119117.2 111879575.1 63263230.7 80383973.5 43960332.3 67282590.4 56414662 46099866.2 81135784.6 51915094.2 71649847.9 58561876.9 46347127.1 47967493.9 81574743 92764596.5 75907431.2 78702058.2 80282319 51587398.6 32936790.8 67397111.8 47539448.3 82599268.9 54970564.3 68684591.7 54307699.4 52435144.6 64640991 46828674.3 59210932.9 48488111.9 114151130.1 52503508.5 82231042 48520331.2 44473046.6 64760543 41237481.9 46436496.8 66210691.1 83817130.5 44195398.1 31072829.9 19298163.2 27621995.8 42539865.6 34746418.9 57856729.8 139058365.4 84432271.3 84836114.9 103627805.6 86008948.2 85073684.5 59892739.3 55285611.9 84866002.5 62214954.9 77142051.9 58038082.3 92012331.2 63069070.2 67649978.1 51110026.1 65388711.6 55417660.3 61441199.6 40835695.4 44003748.9 59154669.5 60763138.5 109256205.2 74340473.1 75215933.1 57395020.3 56935157.5 36238723.7 61363473.8 57269379.7 40761127.3 43628751.9 53379105.5 72941092.9 53939692.6 55013544.2 66996564.5 69939093.2 57486592.9 44003461.2 42302932.1 20305202.6 45233300 271.042_67.5 C12391;C18693;C19046;C19049;C19915 Kinobscurinone;49-Dihydroxy-2-methyl-11H-benzobfluorene-51011-trione;Terbufos;Chloranocryl;Cypromid;Pyrazinoic acid;2-Pyrazinecarboxylic acid M+H-2H2O;M+H-H2O;M+ACN+H;M+ACN+H;2M+Na Multiple NA;NA;NA;NA;InChIKey=NIPZZXUFJPQHNH-UHFFFAOYSA-N 271.042 67.5 4;4;4;4;4 271.0641_66.9 2587109 4635232.3 4531394.9 2522138.1 3193851.2 0 0 0 14157857.4 0 0 0 8743329.1 0 0 0 0 0 0 4286653 0 0 4787869.2 7091278.7 5985964.3 2432619.3 2368090 0 6159995.6 0 0 2317792.3 0 0 0 0 0 9875384.6 3261756.9 6946077.9 11620797.5 0 0 0 0 1529815.5 2325878.6 1782130.3 2384442.7 1471369.7 2385696 15481513.7 4880402.9 5698460.5 0 0 0 3750735.7 0 3982364.2 2906296.7 5494701.1 0 0 0 0 0 0 0 4753015 6672604.7 4016712.8 2351214.1 2275992.8 4113445.1 2156286.9 0 0 10577947.2 0 9335336.5 0 1456903.9 3902283.5 0 0 1328312.3 0 11447562.1 0 0 2718556.5 1236263.8 0 0 5059448.1 1323772.3 2029697.4 3347823.4 7715244.6 1936213.1 2174887.8 3520421 0 2610777.7 0 0 4843533.7 8408408.3 8243514.1 11293891.9 0 0 1519789.8 2068265.7 0 0 0 0 0 0 0 7614794.1 3630776.8 0 3031625.7 6713300.3 708830.4 0 0 0 0 4431061.4 0 0 0 0 0 0 6944668.4 566916.4 5072187.6 5241011.8 0 12276611.8 0 3563102.6 0 3845875 7764950.9 1524801.9 1383455.6 0 0 0 0 0 0 3848447.1 0 6586498.4 10713786 10752615.3 4644113.8 0 0 8720.3 0 0 7449595.8 0 0 0 3250451.1 6152421.8 6156651.6 732316.6 0 0 0 0 0 0 2760161.2 0 0 0 0 0 4489207.8 0 0 5606157.7 0 0 0 2480455.1 0 1428576.5 2894768.3 3692405 4254105.4 0 0 0 0 5599630.1 0 0 0 6352189.9 0 0 0 0 0 0 0 0 0 0 0 1523233.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2318945.2 2043092.8 1533390.2 12501523.4 271.0641_66.9 C07486 Nordazepam;Desmethyldiazepam;7-Chloro-13-dihydro-5-phenyl-(2H)-14-benzodiazepin-2-one M+H Unique InChIKey=AKPLHCDWDRPJGD-UHFFFAOYSA-N 271.0641 66.9 3 271.0929_40.7 1334943.4 2416645.7 0 0 0 0 0 0 536958.9 2139136.9 0 0 1333981.2 0 1841989.2 1353990.7 0 0 0 1686400.7 1723214.5 0 5747613 3130586.9 3642278.2 0 3327505.2 15037906.1 0 0 0 0 0 0 0 0 0 1591868 1636478.4 0 1367428.3 0 0 0 1497773.8 0 2020718.9 0 0 0 572899.3 0 0 0 0 1592331.1 0 982869.2 1928172.6 1924478.8 1378033.6 0 0 0 0 2273655.7 0 2821101.9 0 2605681.3 0 3401254.9 901488.3 0 0 0 0 0 2440912.5 0 2160054.6 0 0 736737.9 0 0 1331540.4 0 2076864.3 7763271.9 0 1339141 14944329 0 0 0 1635643.9 0 784368.1 0 0 295894.9 0 0 3283190.7 4364953.4 0 2602740.7 1630146.7 3180127.4 7795308.5 2625590.2 0 0 2589411 0 1633709.6 0 0 0 0 2294415.5 2141646.9 5083665.1 0 573963.4 1403668.8 691324.2 0 0 0 3917668.8 0 0 0 0 0 0 0 3669030.4 2413462.3 0 0 0 0 0 0 0 0 0 0 545484.4 5607507.9 0 2130517.9 0 0 0 12536946.7 0 1194658.2 1055411.3 4146712.5 2509272.3 0 0 2051887.3 1888083.7 0 0 0 0 0 0 1730913.1 0 1764845.5 0 1290410.8 0 0 0 2564279.8 853698.8 3208485.9 0 0 0 0 0 0 0 1101068.6 0 2358374.4 0 0 0 0 0 0 0 0 0 0 0 2534076.1 0 0 0 3311610.5 2013271.5 0 0 0 0 0 0 0 1113334.9 0 0 0 0 0 0 0 0 1383090.4 0 851132 11849580.3 0 0 0 0 0 0 0 0 1103848.7 0 2545429 0 2742691.3 0 1898389.9 271.0929_40.7 C18395;C19977 Cadusafos;Clitidine;Chrytidine M+H;M+H Multiple NA;NA 271.0929 40.7 3;3 271.1652_33.2 4156779 2608552.5 2658344.8 2508464.9 2504772.6 5483327.3 2810373.9 2405108.3 6894591.5 9382070 5255224.9 3193315.7 2750646.9 2068830.7 4565167.4 2986401.6 1951163 3510498.5 6053565.8 5537475.9 10290336.8 2784554.3 2661758.4 2433255.4 3229176.5 2506849.4 2839526.1 6663574 2890038.3 4343055.9 2385853.4 2017895.5 9200907.3 6601292.8 3291806 8289227.5 2330713 5999039.4 1697341.1 4056079.2 4076495.1 3146300.4 4121871.9 4550197.1 9423376 7721686.3 2899034.7 2020076.7 2456176.8 2710496.9 2547050.7 2054149.5 2372079.6 2664656 2428101.4 2131195.3 4741644.2 5663654.8 5762453.3 7077500.8 3020585.7 3276654.1 2828492.2 2394862.6 3414707.8 5969358 2705029 4930296.2 7779983.5 9213149.3 3749654.3 4765493.9 3966298.4 3697079.4 2323623.4 12484478 4382765.7 4663017.6 4050863.3 1785257.5 7569040.9 1726564.4 3932149.9 1785049.2 3945496.4 2586818.8 4060350.4 5022412.6 5339590.3 4216164.7 1975598.5 7817897.6 2411058.1 3503849.7 2358384.1 2986007.2 7056599.3 2395869.9 2097449.1 2475514.8 2623335.9 2306808 1897360.2 2670063.1 5518276 5380067 4230825 1254145.5 5757691.1 4522522.6 6229450.9 2914758.5 7648178.8 1969893.6 4894249.4 3555229.8 3843830.2 6086742.7 1482371.5 4132862.9 1843122.9 8753494.3 3444365.3 2070553.3 5038729.4 3555264.1 8020100.9 3098971.2 3728147.9 4365437.4 1502027.9 11931366.6 3587299.4 3868255.6 1582539.8 9711911.2 3699481.3 0 3833170.8 6279311.4 6899303.6 4721880.7 2745329.3 2420899.9 6133024.7 4066702.8 2632042 2449563.3 3062772.5 7932131.8 4212107.5 1303701.7 3627182.4 2443340.7 9930978.8 2899995.6 2895994.5 4162392.9 4069751.2 1998433.9 3280610.3 4525359.5 3843309.1 5439003.9 3348919.4 5599258.6 11865542.1 8245496.3 2335285.2 3100242.5 5083303.9 1696610.3 3727178.9 3349153.9 1558174.2 1037649.3 4622287.5 3032537.1 5713171.2 4921203.6 3077982.3 6265862.7 8721699 1313326.6 5525089.6 2279926.8 6777514.5 1617708.2 4848832 4237514.4 3550544.5 1745549.5 4604605.9 6191965.8 5972119.6 4427792.9 3884674.9 1873469.9 2346488 2258515.1 2118159.9 1946241.5 2951161.7 3137590.5 6468844.8 3367253.3 4371756.7 5243691.7 8938056.3 4118050.7 6253038.4 5696467.8 9303314.2 3186486.9 8230877.7 5120209.8 9839804.6 4982922.8 1882594.1 6125070.5 5943685.8 6666046.6 2166668.6 2351369.4 4646289.2 2711952.5 1990273.6 7372656.4 2855351.3 2034910.3 5309085.8 1883366.5 2678960.5 3002380.5 0 5307585.9 7938205.9 3293615.7 5841801 6145670.8 1366373.1 2494188 4340076.4 2339011.9 1727905.4 2129279.1 2076645.6 271.1652_33.2 C08182;C08261;C17878 Prednisolone tebutate;Prednisolone butyl acetete;Azelaic acid;Nonanedioic acid;17-Heptanedicarboxylic acid;Eucommiol M+2ACN+2H;M+2ACN+H;M+2ACN+H Multiple NA;InChIKey=BDJRBEYXGGNYIS-UHFFFAOYSA-N;NA 271.1652 33.2 4;4;4 271.1727_28.7 0 0 0 0 2382543.1 0 0 9306183.2 0 0 0 0 0 4858809 0 3570480.8 0 2103531.2 3704269.2 1807437.3 0 0 0 0 2710320.8 0 0 0 0 2158903.7 2222076.6 2483809.7 5753890.4 0 0 0 1435320.8 0 0 0 2902356.2 2854178.6 0 3037495.3 0 0 1939021.9 0 0 0 0 0 0 0 1898379.3 3307816.3 0 0 0 0 1944651.4 0 0 0 0 5538932.2 8472985.7 0 0 0 0 0 902650.5 0 0 0 0 1108696.2 3413713.2 0 0 3221120.5 0 0 0 1999545.3 3776449.9 0 0 3361500.9 0 2955964.5 0 0 0 3700147.8 0 0 0 0 0 0 0 0 2798722.7 0 0 0 5026421.9 0 0 2717871.9 2872401.5 1162046.8 0 0 3641667.8 0 0 7718741.2 2239643.7 0 0 0 0 1579770.6 0 0 0 0 0 0 3612586.3 0 0 0 0 0 2327546 2261644.3 0 3811645 0 0 0 6303303.3 0 0 0 0 0 0 2443785.9 0 0 1878564.2 1980289.2 1990142.2 1726942.1 0 2893553.9 0 0 1858049.4 0 0 0 0 0 1599122.8 0 0 0 0 0 2446415.1 0 0 0 0 8063623.5 0 0 0 0 0 0 1489634.5 0 0 3470622 1912307.9 4437272.8 0 5660943.1 0 0 0 0 0 0 0 0 0 0 0 4823914.9 0 0 0 0 0 5674532 4203153.9 2004299.1 0 1511997.1 0 1157743.9 0 2801887.5 4095277.9 0 0 2616388.8 0 0 2181194.1 0 2498668 4370412.7 5644493.7 0 1024372.4 0 1186927.4 0 0 0 0 3226941.4 0 0 0 0 0 0 271.1727_28.7 C14183;C14300;C20203 Compactin diol lactone;ML-236A;Di-n-pentyl phthalate;Diamyl phthalate;Capsiate M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple NA;NA;InChIKey=ZICNYIDDNJYKCP-SOFGYWHQSA-N 271.1727 28.7 4;4;4 271.2057_18.2 1413789.2 534767.9 2827128.1 1859603.9 2369625.8 3011931.7 1612508 2772712.7 5730268.1 3564464.4 3422194 2028011.3 1586976.8 1656678.3 2416955.4 602079 1329345.3 1971546.3 1573058.3 1784599.2 1242722.6 3603527.2 1478997.4 1485435.5 542313 550991.9 1795811.8 4421320.9 2787697.9 4433100.5 2261801.8 2904298.7 2207569.9 872019.1 2249463 2463831.2 3762302.1 0 3121864.2 2466970.3 3832103.7 3035934.9 906543.3 1186215.9 3141463.7 3076836.8 725515.7 3535332 1155561.3 7159108.9 1222928.6 0 0 1229015.6 4218007.8 0 3530559.1 4186594.8 337603.3 2041122.2 2502177 3861810.7 0 1787691.4 2761334.3 2822938.8 4038561.2 1788141.9 608074.5 1313447 3238994.4 1854510 3715637.9 0 0 52671.8 2652591.5 3980362.8 4318961.1 1116494.1 3225144.8 2183442.6 3477093.8 286645.7 2257388.3 2453998.1 3566688.4 2863812.2 3795381.8 1213318.9 587547.3 2978665.2 1741994.4 1835900.1 396339.3 3717381.9 0 0 1512425.7 0 0 284204.6 972014.8 2788543.6 4469121.1 3356401 3239162.8 3358987.3 2361733.5 4691264.6 1501558.1 2721334.3 440824.5 3404901.3 2651022.9 2903595.2 4574475.6 3032062.7 3797357 0 2063548.3 3595973.2 2913707.1 315941.4 1583199.5 268480.1 4718302.8 2227671.4 1623113.7 2822467.4 2134620.6 4190605.6 4233405.4 3617441.2 2813876.7 3941172.6 453933.5 666992.5 648490.3 2192025.1 2036348.7 2202087.2 2061091.7 3569884.4 2194699.1 600326.3 234683.4 0 425918.3 0 0 0 3125837.8 1898992.4 1469110.4 832946.1 2576437.5 6768620 4427160.5 957085.7 1906659.4 3854971.9 1742684.2 1262919.1 3484888.7 1709252.6 90561.2 2620810.5 486723.9 1597348.5 1438015.6 4169034.7 2551149.6 38835.2 61263.1 2531430.4 1668013.2 1250784.5 4748587.8 3223832.5 0 3100434.1 3079348.5 3538489.7 2996557.1 2640738.3 3643261.3 3203222.3 1517654.3 2314663.1 2850857.8 2416022 4119044.4 3745796.3 2900925.8 1779355.1 0 0 3588446 479687.6 0 0 3117725.1 5895763.7 2931381 4339652.8 3162969.8 1291821.4 1980978.4 2365096.1 1721020.3 2673849.9 3610887 1877092.6 0 2383855.9 4751872.7 2674838.7 643369 3388504.9 3730079.6 4774581.1 0 2309098.8 2005691.2 3642903 3156364.2 0 1756007.8 4996603.7 2897430.3 3619115.5 1823000.4 1529583 724847.5 70054.6 2157557 2212681 2406370.2 430135.1 1183603.4 2360671.6 2523125.2 0 0 1763749.8 1307740.6 271.2057_18.2 C15020;C15085 17beta-Methylestra-135(10)-trien-3-ol;17-Methyl-18-norandrosta-413(17)-dien-3-one M+H;M+H Multiple NA;NA 271.2057 18.2 3;3 271.2268_113.4 2983928.9 1074067 887591.7 1489778.5 3179863.4 2887471.3 2907001.2 2896669.9 2160434.4 2831794.9 2902351.7 2834955.7 2962897.6 2140396.8 2894897.8 2822835.3 2781180.4 2829367.2 2858336.7 2729050.2 1910774.5 2928561.2 2672928.2 2714867.1 1862756.8 3081326.1 2125017 2847855.4 1766010.5 2740051.5 2625422.1 2787692 2697503.6 2158698.7 2385673.8 1793820.4 2719293.2 1724845.9 3000769.4 2803537.4 2920884 2929859.2 2533775.6 2883578.5 2752889.9 1686129.8 2532308.3 1874127.4 1283718 1999388.2 615452.5 1148035.9 3738407.8 1715362.3 2722006.2 2486427.5 2891770.3 2909042 2814827.6 2543505.2 2134659 2508320.7 2873071.5 2960632.8 3166960.8 2750431.8 2811669.9 2204684.5 2199705.6 2677443.9 2801917.5 2185850.2 2130286.1 2270159.1 995216 2040228.9 3092493.9 2181828.2 1918008.3 2711073.8 1980618 2990889 1646435 2082931.1 2874635.7 1815811.9 2149616 3020451.1 2790142 2858361.7 2937183.4 2850834.5 2801165.2 1930572.5 2811967.1 2807178.8 1732646.6 900338.8 833232.8 2676905.7 1263649.1 1170080.6 1593718.2 2262081.6 1845441.3 2089695.5 2985436.5 2904205.1 2261185.9 1961001.8 2684417 3094195.8 2963431.5 2878020.6 2959506.5 2264248.9 2719594.4 3093103.5 2782916.7 2131332.5 2762972.4 2061279.9 2805168.4 980891 3024111.5 2173305.7 1204751.6 2141665.8 2869974.3 2089420.2 2835705.8 2764032.1 1847111.3 2216112.2 2187576.9 2760762.3 2995073 1587617.3 2173493.2 1355897.1 2813847.5 2828587.5 2733255.7 2038453.6 2620504.4 2747713.9 1002210.1 1499844.3 3149729.8 1274555.2 985116.7 1914328 2492989.3 2246187.7 2307203.4 1597201 2886421.1 2829763.1 2321138.8 2439854.1 2111909.4 3131114.7 2427132.4 2206252.5 1864963.6 2424487.2 3052757 2328537.1 2760965.8 2457665.8 1799452.8 1299931.1 2818340 818704 799572 2878865.3 2789669.1 2585592.2 2645571.8 2091836.6 2731563.3 3128064.8 2710301 3052605 2323914.7 2480888.3 2068730.3 2951808.6 2893541.5 3013510.3 1817302.5 3031414.4 2676111.6 3076262 2940215 2018343.7 1724352.5 1887883 1882506.7 1295901.1 2317040 1386044.9 2840053.6 2005976.7 2840206.4 2982499.3 1166905 1992630.7 2911710.7 2995265.5 2821369.2 2875681.4 1923704.3 1134066.8 1981934.7 3163791.1 2668145 2175722.5 2981035.2 3041751 2236951.7 2475014.7 1273771.5 1221899 2931264.7 2295536.8 2400532.2 3018781.9 2169259.6 2859229.3 2789099.3 2951289.4 3034036.9 2346954.4 1635427 2938795.3 2241462.1 2927176 2116702.8 2658345.2 2005227.5 3148890.8 2272472 1609762.9 1546403 2515653.5 2884826.4 271.2268_113.4 - - - - - 271.2268 113.4 4 271.2268_25.4 3121927.4 1254583.6 1282013.9 1836704.5 5320373.6 6488823.3 2672156.5 4191222.3 5541914.9 10881776.1 4858289.5 3575811.6 3446711 2207997.7 4031094.7 3338069.2 3423898.6 6051722.7 6869822.5 8539099.9 12582271 4482442.4 2398926.1 2510117.5 4968209.6 895644.4 1382188.4 5049166.6 6204081.9 4237231.1 3589043.8 3993632.9 5343127.6 4397334 2691892.9 3405563.7 4287344.9 5341456.5 4516296.3 5785173.6 3283706.9 3876415.7 7907180.8 4625558.7 6420512.3 6848872.1 4437721.3 6228152.9 408095 937099.4 527427.5 1752272 1191746.6 1474378.1 5548762.3 2669509.7 4771397.9 5088424.3 3079134.2 6857124.3 3883480.6 10717200.6 1648160.4 5461258.4 4422063.9 5637296.4 2296921.5 3444320.4 6266491.2 5968572.4 11820912.2 6238295.8 2813941.1 3757166.7 1471738.4 1065680.6 1339435.4 2711482.3 6369811.1 6283172.4 3599633.4 5137396.6 4649802.3 2925161.9 4306820.1 4166261.9 4495416.7 3322304.6 6635912 4634599.6 3264783.5 4115168.1 4342718.8 3666190.1 4303114.4 5809354.4 9448355.9 1217512.8 1392284.9 2008001.3 735186.6 1185942.2 1151403.3 3135609.5 12067677.4 5666787.5 5166981.3 4233662.5 9259157 6131819 4259032 4607974.5 6221114.4 3203105.9 6584757.7 2843833.3 6196822.8 3243903.7 5207891.6 8354923 2425321.1 6655175 6224581.9 901277.9 4401448.1 6393344.9 2993194.1 3592659.5 2858793.5 2979790.1 2799789.7 9012010.1 5156857 7081197 3290184.6 4179845.4 3352291.3 1232389.5 6046470.4 5664144.4 3137805.5 4513252.1 4016600.9 3611644.3 3511889.6 4540837.3 967590.7 1095564.2 1275650.3 1615036.4 2383761.6 2165532.3 4089984.4 2678163 3298640.3 3072393.3 3609726.6 4814847.3 4829198.5 7986322.7 4675730.9 3636004.2 2962958.6 5717628.1 3546781.5 7019922.2 3936254 4867558 12691685.5 3313867.9 4108697.7 3292322.1 3875847.9 1914487.1 2123678.7 2962747.5 5521383 3475236.5 4808135 4466901.3 16245672.3 2653062.1 3470894.3 3760317.6 5041504 4398452.9 4169502.2 3500133.5 2389483.9 5417671 3143668.4 3668870.3 5651238.4 5637483.8 6384267.3 4013613.7 2154685 2333137.2 2351606 1082861.3 1040045.3 802449.6 4309931.5 8763410 6828653 4714918.1 5453681.8 3656589.8 1196826.9 4733435.9 4606461.6 6177806 5527342.2 4058804.4 4611022.3 2625394.8 10383657.6 3298602.2 4466006.3 8483380.4 5942507.7 4868327.3 964314.4 1110010.1 8635485.4 5793748.4 5786371.7 4144005.9 3644019.9 5508965.7 4286974.8 7734203.3 3836547.1 3796200.3 888520.1 3538758 2619796.1 5520116.3 3680522.6 6156992.4 2440989.2 6366964.8 4876699.6 839038.8 1000664.7 384096.4 5292185.2 271.2268_25.4 C19614 16-Oxo-palmitate M+H Unique NA 271.2268 25.4 2 271.2382_19 8933658.9 9604023.5 0 0 17752887.6 24919666.5 23681506.6 29468596.6 31842253.9 27608427.9 40222145 27441021.5 17925712.5 16770041.9 31587010.7 16641225.1 9707604.5 34431633.1 27298195.9 24389077.9 25639438.9 25388450 20388948.9 25255578.8 35388787.3 2095676.5 5088838.2 15034913.1 22782280.7 36946503.8 21437671.7 33648094.2 32597856.4 24212347.8 25711333.8 12846059.7 35416624.8 27503169.2 20081858.8 36864218.5 9726974.5 33315705.1 36733598.3 18700616.9 29101557.9 28619116.5 24043936.5 12988473.8 10938730.8 10772756.8 15239388.4 9231517.4 9335403.5 9231805.3 27854621 40212448.6 25085827.4 27261468 31813792 32307026.5 38466709.6 23583142.2 35916589 23951489.4 40641548.1 16878289 23624954 7576369.7 52437293.6 21749270.5 22164958.8 26486897.5 12433636.8 25351789.9 8592002.3 10452368.2 11086046.5 15500623.7 20810148.9 13611225.3 15060121.5 10505672.4 23340738.2 22864285.3 18226913.9 20810644.2 21920772.6 21300335.1 31767170 14278558.9 16358421.1 29567759.2 17937247 18798616 28619320.4 21114993.3 33630211.2 11363749.7 7962339.8 12449832.6 6950513.8 11765597.5 10393517.6 17918870.9 33981137.3 34189209.5 28548509.8 27881488.3 33696079.3 24961392.7 18378305.8 35911813.3 29259128.3 20081052.5 25633870.4 14685256.9 37152610.6 19509209.9 32762272.1 19515846.3 9508902 27182952.6 25367816.2 9555549.6 23585717.8 15404761.3 21217549 17350704.3 17544461.1 22267307.3 12426609.4 47912516.3 34180066 55738677.4 20277069.9 25201189.3 23655607.4 3696078.7 19815437.3 36662733.6 26468777.8 23248439.3 8410497.5 16578923.6 27568966.3 13285656 5827891.6 5089197.3 10628719.1 13409437.6 9406509.6 9370264.9 14013708.8 6541938.6 8079737.8 17921928.7 19715741.5 18621859.6 11168760 29930917.3 25509305.5 21382697.7 18451958.5 23843380.6 34794478.9 30308531.6 18130429.5 38200541.6 16040011.5 18302857.2 19059651.4 20439884.1 23266872.6 3782489.5 7439508.7 13745483.5 25195118.4 23842293.7 50261340.5 28695712.6 21259063.4 19622525.2 35180586.7 18793626.6 23870818.7 32894677 42028298.4 21900768.6 34337593.2 28109233.2 16405053.5 17364839 45155448.4 29911918.1 47052891.5 25630411.6 9036601.9 6866540.1 12327588.8 13159725.5 6855744.1 6261159 25611722.2 32642481.8 15491799.2 27629816 25348717.2 24419670.3 17470457.4 18030187.8 26756915.1 31969146.7 33553855.5 19347325 33089770.8 21362065.3 33299811.4 36400320.6 25534190.2 29256128.2 23818528.4 27702342.7 4642383.7 2252292.5 28623376.4 29640199.6 18949676.3 20998073.7 37091693.5 27649048.5 42228570.3 20415748 25301439.9 21374934.4 9783042.5 26672531.2 14715106.1 35851162.2 24628943.6 24746759 13661291.4 23409541.5 9367594.8 11650755.3 445966.2 9629747.1 0 271.2382_19 C13795 2S-Amino-tridecanoic acid;2S-Amino-tridecanoate;(S)-2-Aminotridecanoic acid M+ACN+H Unique NA 271.2382 19 4 271.2633_19.1 328820.8 301711.4 469491.6 212650.1 159119 408179 262302.5 197758.5 223080.8 285213.8 322492.2 209504.3 332817.2 0 302805.5 272896.5 268914 325152 307171.2 217545.1 978883.8 140436.1 227635.8 273139.5 196610.6 106026.9 55954.7 270082 127616 258211.4 212899.8 176597.4 131485.6 105670.5 260483.1 435602.1 282721.1 493879.3 428668.7 268055.3 332974.8 120190.3 183002.4 213324.4 34740.8 347559 281544.4 395925.1 405403.9 42648.1 39643.5 115701.9 219650.4 166800.3 172215.4 263689.9 301441.7 255330.6 136364.3 325953.3 167399.9 162801.6 329165.7 144305.2 319094.4 132917 170348.9 301860.7 197085.2 266819.6 207665.1 255872.1 232900.9 304966.4 121269.6 138395.9 209354.5 297467.3 167117 368785.2 377617 114181.8 151922.6 344416.4 339962.3 252228 1349431.1 234293.9 265623.4 305828.2 385808.1 154983.2 248590.1 162800.5 237867.9 263504.1 376238.6 86070.2 127019.1 108561.6 120802.9 337611.3 151111.2 201459.1 146788.2 141950.2 126360.9 256269.8 244544.9 258611.4 277571.7 187414.1 268523.1 151506.3 206969.6 247068.6 229497.9 148363.1 235885.1 194145.2 226723.5 464641.6 184598.6 146215.8 174555.4 1378116.2 232062.4 268385.6 158237.8 668572.3 193865.8 239263.2 196144 0 166018.9 168565.8 585713.2 265819.6 181085.1 198840.8 302975.7 193390.4 165559.2 167429.1 251601.6 699012 134882.9 373290 157284.4 86718.4 95354.4 150468.8 97784.4 180220.9 127490.8 133171.1 303066.5 208472.6 213267.7 289180.8 91935.5 324188.4 395080.1 227400.2 834197.9 96637.4 203371.6 0 175543 142704.9 276272.6 206305.7 346134.1 185663.8 143431.9 162890.5 165494.5 203425.9 220932.8 214616.1 334513.8 240863.1 206131.7 257510.1 235532.1 402078.1 251104.4 149639.1 169929.5 748911.9 270742.2 168526.6 952172.1 105792 122861.1 165101.6 145884.4 225756 878939.8 910868.7 605615 375654.6 135735.5 155473.3 145954.7 145066.9 674345.4 363575.3 404425.9 209112.8 305384.7 152149 193427.4 207280 211783.5 991784.6 192391.9 234573.1 223232 215905 538811.6 248379.3 163663.8 131431.4 133144.4 915508.4 138012.2 126290.1 185787.3 225069.4 125509.4 226827.1 146683.3 137290.8 203159.6 192442.3 283912.8 342887.4 140642.2 298740.5 184104.3 150565.2 195230.3 155070.8 318914 228835.7 140359.7 271.2633_19.1 C16995 Methyl palmitate M+H Unique NA 271.2633 19.1 3 271.4423_117.9 4418530.5 11540213 9091813.1 10488292.7 5587486.1 4149071.8 4868810.4 5375215.1 5204396.5 5397130.1 5720019 5249190.2 5245717.1 4572315.6 5144468.6 4526695.1 4607596 4190961.7 5265955.6 4421002.1 4889942.8 4396569.5 4197775.5 4768811 4754360.7 11954704 10987347.8 5179882.5 5010085.8 3384036.4 5663317.2 4360229.9 5767385.8 5394261.7 4168804.1 5934520.5 5618044.1 5545917.4 5635252.6 3615657.8 4060717.4 3308599.7 4085884.1 4396130.5 5387182.9 5103387.2 5308687.1 4713034 9474152.3 9362355.7 15323563.6 6421610.4 14291583.1 10465678 5317087.2 4567658.7 5396317.2 5599565.8 3363384.2 5349864.8 4670467.7 4148382.3 5101688.8 6166673.3 5012188 4894053.8 4181003.1 5522427.4 4461108.3 5111960.9 5581420.5 5544010.8 5804752.4 5040055.4 12171349.8 9007016.4 4280451 4452700.8 5304114.1 5409037.7 5367655.4 4996501.2 5162832.1 5657365.8 4442826 5447560.6 5372465.7 5674014.4 4924246.8 4465742.3 4071091 5200867.2 5646146.6 3599611.2 4997606.8 5565092 4947951.6 12476380.4 11817680.5 1141220.6 14145263.9 10464002.7 12092695.4 4202008.3 5483164.3 5770915 5415511.4 5600800.2 4369944.7 4351987.6 3714702 4675052 4521289.2 4898733.8 3972038.2 5096159.5 5389968.2 5178124.5 5396544.8 5201410.9 4380990.9 4989709.8 3902782.7 11835444.3 5270175.4 4880096.8 4087500.5 4970944.3 5374593.8 5281151.3 5091382 5542162.1 5336717.2 4608990.7 5117368.7 4448810.9 5331855.8 2954231.1 4907743.3 5071582.7 4552135.3 5280787.1 5589865.5 5565236.9 5692699.2 4218400.1 11926548.1 10228182.1 9795142.4 6590186.7 6653050.8 7596020.3 2610914 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999172.2 1749392.9 0 1170373.6 749679.8 1118682.9 978056.2 1097944 762256.4 0 4611963.8 0 0 3545229.7 685523.5 1852954.3 1184806.3 7192113.9 0 921648.4 729236.8 4151662.7 0 1389297.3 1395629.4 1120719.8 1010286.6 1437898.3 0 976557.2 0 0 1233851.8 659521.4 2818199.2 3025529.8 910847.1 1130289.9 857172.7 4530911.4 1653804.9 6356905.5 2018746.1 1124566 1205922.3 1254398.3 1146871 1132345.8 1655146.3 0 0 3260488 789077.4 763188.1 609247.5 465571.1 0 0 823235.7 4828005.4 1021165.3 1308946.7 1275306 4681462.5 894333.7 0 0 0 0 4044006 0 570325 2467892.7 2105569.8 0 1035332.3 1798880 1363289.4 1383193.4 1192322 0 0 870563.3 615550.8 1083031.5 3208910.2 5437726.3 0 1669114.7 837027.8 1037425 485186 3273968.8 729049.8 1714400.5 1855759.6 1376351.7 2178175.9 2072501.6 1349707.8 1038428.6 0 653816.6 3001950.3 2001007.7 965226.1 1581973.9 1691219.4 4463835.8 1130661.9 2953191.6 1467512.1 1806989.1 564382.8 706341.3 0 2415008.7 0 1193454.4 741986.9 674103.1 1259162 1239961.5 0 1606397.9 1378835.9 798160.3 1547763.2 2239873.3 1840453.3 1004723.1 1208462.4 0 1147055.5 0 5031085.1 503688.5 1383096.3 1363201.5 875952.3 1756000 1591970.4 1627181.4 4190907.6 0 0 8866456.3 3932199.1 1131203.2 0 0 1676333.6 0 1504801.1 0 0 0 0 3695126.3 1839574.9 0 0 2071948.8 978298.6 0 0 733049.6 0 7494756.5 729105.4 4378281.7 1842260.7 2080467.8 534683.5 4784375.9 0 1227139 0 556825.5 830479.3 0 819068.5 0 1690419.7 618775.3 520360.5 2859454.8 2570430.5 508901 2045844 1705885.8 0 1740320.3 1052218.2 1349558.8 0 1335486.6 0 0 1114616.8 546628.7 0 0 1699254.5 0 0 5405337.9 0 2131375.1 3485189.3 0 0 0 469696.5 1183730.5 4377138.8 0 2804152.7 935041.7 0 1588498.1 1079336.9 0 541477 0 0 0 556890.7 0 5226628.2 2475614.3 0 0 0 412566.7 848294 4611604.3 0 2065822.6 0 1231884.7 0 775555.5 0 2904361.6 271.6579_99.2 C08658 Anopterine M+2H Unique NA 271.6579 99.2 4 271.9162_19.2 5053195.9 427967.4 533432.1 508468.2 480755.6 469143.8 561612.4 520606.8 454998.7 450398.8 521506.8 515703.4 494643 402786.8 457484 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424515.5 240123.6 394397.5 282481.3 415753.1 294205.2 4190548.6 359762.9 552385.6 419321.6 1396415.6 400016.4 271110 398135 265307.2 289587.3 446857 499418.7 362325 0 0 212931.1 118852.7 413922 415367.6 611948.6 317288.2 164168.3 0 10062.7 474704.1 0 274450 447737.7 449751 468369.5 516653.3 427814.3 480727.8 260756.3 458639.7 179561.2 513784.4 606098.5 669788.4 192295.3 1922088.1 499975.4 2032484.7 442553.8 1359381.8 482490 504403.7 460110.8 286204.7 2534592.6 3048571.2 389270.9 449113.2 394940.6 501487.6 311824.3 433409.9 453097 479429 459318.3 452146.8 524628 260178.6 394168.3 192095.8 2549616.3 2285069.5 0 1253418.9 295380.2 1608904.7 1380106 339608.5 172211.8 389271.1 236803.8 400287.9 412265 407205.4 373450.8 225054.6 259438.6 1937080.6 200049.1 236641.4 0 401807.8 346877.8 241302.7 2268151.9 2296321.8 180025.3 377658.1 271604.9 0 1239093 310765.8 344966.3 365366 301466.6 388442.9 365089.3 332887.1 314302.7 314044.2 346754.1 302144.2 311538.5 0 173789.7 306935.4 278327.9 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1530741.7 0 1688720.3 0 1958366.6 0 0 0 0 271.9163_287.9 - - - - - 271.9163 287.9 4 271.9534_64.2 0 1853593.8 1610048.7 1460538.2 2946632.4 799855.4 1635874.3 636584.3 283472 2164549 0 1273149.1 771441.3 3221561.1 479182.7 261234 1023441.8 986767.4 895682.4 883775.5 1768546.1 1069067.3 290953.2 2466866.2 874426.6 976896.8 1286317.4 640966 1720542.7 0 1056807.1 662635.1 301712.8 1220423.6 671719.3 0 0 296222.8 894782 1058205.2 0 1275561.8 0 0 1106789.1 0 534783.4 419359.6 1353423.8 1759163.7 2022450.6 2239053.4 952014.2 940289.6 1378735.1 0 862217.5 1014853.6 812313.8 779422.8 1173551.1 915841.1 1198275.4 666825.9 0 633135.4 271286.1 0 1515942.9 1259886.9 1456638.1 1487556.8 720575.6 672166.3 1980034.2 1182948.8 140078.3 1292676 1518422.1 1038371 803092.7 358115.3 663944.8 0 855299.1 474706.9 998323.5 3153431.6 834032.1 505420.4 0 2803389.5 665855.8 1236220.4 943302.6 1708261 48469.1 2295829.7 1062860.4 2678365.7 2172894.7 1208275.8 527392.4 738373.6 850979.7 632304.3 736739.7 628862.5 2141041.8 1191435.6 1748983.3 0 816323.2 995052 467486 1173236 720504.9 2239824.1 1927905.7 0 1533722.6 1331771.4 548411.2 1111089.4 0 0 0 1431702.1 718673.3 737287.3 0 1297113.8 1698168.4 0 166293.3 1002421.2 0 0 515442.1 493561.8 1147614 1263590.1 1154028.5 234277.1 546759.5 653959.3 3509100.9 1249587.4 2234176.2 3535354.8 1125574 1067516.9 2109307.6 0 0 678459.8 444393.2 1083150.2 817564.6 0 1415284.7 541213.4 1879104.9 0 2651166.9 809962.2 733961.8 876864.6 0 812011.9 0 622222.1 0 1042583.2 1192423.9 0 770183.9 0 1174101.6 565104.7 0 965382.2 333345 1636485.3 0 0 1575291.6 517130.1 2432252.3 1059531.1 760440.3 850551.1 1029689.6 959499.4 783094.8 591671.8 1331249.1 2975005.2 1793465.7 1458728.6 1290131.2 1179969.2 1012070.2 3414661.6 0 0 0 0 0 0 348343.5 0 1241488.8 601470.7 534078.2 761717.4 0 1348435.4 890642.9 0 934466.1 1373535 1109950.5 1073441.6 0 0 551757 0 3549417.2 0 2026470 1037147.9 1132046.8 654016.7 0 390440.8 1162353.5 830777.7 1390700 0 638899.1 0 826719.7 1133962.8 1228431.3 1565369.2 634283.1 271.9534_64.2 - - - - - 271.9534 64.2 4 271.9637_65.5 7949729.1 6553549.2 7900624.9 8148951.8 12862667.2 6373940.9 7580811.5 9984502.2 7445590.1 8774072.8 15129532.3 8731733.4 10938077.6 8403854.6 7801953 7127724.8 10417002.3 14653812.2 13853823.2 7648108.2 6954185.6 6616417.3 6669868.2 17800375.3 8277625.2 8450460.7 8331967.7 11087538.5 10328525.4 14807882.4 12513253.2 11589002.9 13067294.7 8350248 8050812.6 13240062.8 14069783.5 5780454.3 7689990.1 11746052 5040749.9 7854158.1 5574017 6546997.2 8613613.1 7804552.2 7257523.5 6797514.1 7995292.1 7618478.8 6206469.4 4683976.3 4767466.9 5147116 12260260.3 10372978.1 7086850.8 6981681.1 10363603.9 12018251.7 11039677 16093488.3 9695855.5 13695709.1 12999186.2 10791711.8 7580349 9471825.9 12710506.5 12249518.2 16370953.2 7290511.8 6137644 5287760.5 6327569.6 6611572.5 9473251.3 9274852.2 11833026.4 9309628.1 13931013.2 9257984 11516747.9 9012012.2 9840705.4 5281444.4 9385035.6 14002609.3 8896793.9 8945983.4 8241244.2 13131830.5 6490105.2 6637938.5 7568020 8500272.9 8576394.4 7324604.4 7148620.1 6981609.3 7152426.7 7538707.8 7173857.1 10072072 9224236.8 11148377.9 11335257.7 8842115.5 9550732.1 12066849.2 10647833.9 10929403.9 10681245.3 8770154.3 16161897 5862104.2 12203411.9 16741580.5 8739118.2 7591825 6204776.1 17981185.6 9771934 7090666.1 8159155.7 10179964 7624136.7 8649449.2 14060458.1 8558396.8 6317382.4 13321037.3 8595033.9 9417785.3 5585597.4 13678612.5 9449101 0 6016442.9 6984282.6 9248570.6 6629321.7 7769685.4 6213944.9 10092671 12835716.8 7738968.3 9052741.8 5520048.4 5706394.4 7042718.8 4223672.5 9177087.9 11223316 5430295 5785157.9 4364428.2 11929200 8184324.5 7207502 8331268.7 8204029.1 13564863.2 6961150.6 12939104.5 10341294.3 5509969.9 5068330.8 8922493.9 5606590.5 7728637.6 7398130.2 9933759.7 7517684.7 5588427.3 13080512.7 16984953.3 11092385.1 10266048.2 9014094.5 11402217.5 8005054.2 5002330.2 8800072.7 13283875.2 11814615.1 9850992.6 9496913.4 13845175.7 7088537.3 7454579.4 12325839.1 11479610.9 12519974.7 9824768.7 9719230.6 10785559.8 10845800.9 8417154.7 7819988.3 8020806.3 7606834.5 11317245.7 12052287.9 10475822.7 11853402.9 9917125.3 8902879.1 9331306.7 15212768.8 8926895.8 7785634.4 9808010.4 6635795.5 12990731.4 10837135.6 8235757.8 14078157 6210075.1 8821555.3 10694470.2 9860726.6 7888892.2 7861029.1 12465089.9 10354202.3 14879167.9 15107251.9 5070283.5 12468828.8 12738775.2 7835356.2 5418414.2 5400755.4 0 5705411 7375358.3 12439812.6 14929185.3 5291200.8 4369355.2 5587469.8 8271198.3 8030632.3 7392397.3 8986551.5 9148372.8 271.9637_65.5 C03897;C03898;C07100;C19057 Quercetin 337-trissulfate;Quercetin 347-trissulfate;245-Trichlorophenoxyacetic acid;245-T;Tricamba M+2H;M+2H;M+NH4;M+NH4 Multiple NA;NA;NA;NA 271.9637 65.5 4;4;4;4 272.0428_62.9 6236757 0 5055273.7 4742879 8075373.1 6404168.5 10311579.8 7965568.9 5777266.1 4959837.5 9187000.8 9200188.2 7067179.4 8877872.3 10235327.5 7719548.6 7169713.9 5785655.4 4912864.5 5693695.7 4618824.3 11113552.8 10628970.5 10432764.4 6745616.1 6060887 4390118.1 9700178.6 5828982.1 8774925.1 7351521.8 8523060.2 5668049.2 8442414.6 8134809.5 7784169.5 4376948.9 7718201.4 8309957 5089890 3870091.4 5771193.5 5838629.3 6669735 7988753 9143851.7 1266763.5 5284165.5 5002553.8 5388576.7 917211.5 0 6153410.5 6427278.2 6674017.7 6515931.3 7811246.2 2719643.4 10168436.6 8817872.6 7498606.6 13961573 8864353.5 9581450.2 11106551.8 5348651.1 7591895.8 11527028.7 5318195.3 4853386 2982527.6 4863508.7 4400146.3 5529681.1 6564740.4 6516148.2 7034953.2 9603223.6 6703424.4 5027839.3 6364213.2 11086921.5 7950893.1 7939711.4 8305215.7 6559229.3 3811568.7 8841952.1 6209721.6 7167234.8 6814158.7 6454976.3 5323594.3 7631783.9 5399035.4 7128612.7 5823217 4855593.4 4776545.6 3016721.6 3607525.8 4035447.7 5294258.4 9644365.2 6362181.5 9610279.5 7717185.9 3735129.2 6287067.1 5476290.2 11674560.8 8494536.1 5609098.6 7703426.6 7225580.7 5746863.6 6667402.1 6546418.2 9208160.7 6871157.6 7973381 7658453.2 6129802.7 4086782.6 5228982.5 3493277 413620.2 9024625 8741161.2 9682933 10192465.1 4123882.6 3562503.9 5512114.8 5701858.6 10329325.2 9914277.5 7538987.4 8060187.9 8607613.7 8107853.7 4444508.2 8054894.5 7887855.7 6434600.9 9982759.5 7621446.7 6333196.5 5109672.9 0 6858507.3 2646983.9 9405866.8 8733818.7 8251115.5 10584704.2 5406457.4 8972714.8 5503988.2 6809437.7 6882551.6 7004233.4 7429808.3 5492622.3 6921167.4 7337438.6 7678213.6 3472747.2 9668183.6 9933455.9 8574907.7 8550393.9 8927166.7 6374611.7 2822945 7829381.9 3378078.6 9501217.5 3705307.9 6748407.1 3127866.1 4127789 6480271.3 5506873 6361941.4 5202555.6 12714632 6045697.1 10506130.9 6112826.3 5298035.2 7139843.9 4875743.6 5910718.3 7972537.9 10051142.6 6778432.8 3910467.4 0 0 5112388.3 5209455.1 6587741.5 10549769.7 9583306.7 9386879.1 10914100.8 11146453.9 6489827.3 7102749.8 2322111.7 9191235.5 6862018.1 7883890.9 11084660.9 9059179.3 6680099.5 8218177 5689964.2 6644404.5 5638164.9 3523516.9 5829406.4 4365470.7 7186814.7 7264144.7 10177734.2 3111320.7 9894882.3 6668996.9 6299667.1 2875530 6295392.4 6421474.3 0 5698608.4 6551113.5 9443744.4 6431117.4 6237045 8220123.3 6666883.8 7739518.2 4235139.1 2353027.3 0 5857349 272.0428_62.9 C00239;C19240 dCMP;Deoxycytidylic acid;Deoxycytidine monophosphate;Deoxycytidylate;2-Deoxycytidine 5-monophosphate;Nifurthiazole;2-(2-Formylhydrazino)-4-(5-nitro-2-furyl)thiazole M+H-2H2O;M+NH4 Multiple InChIKey=NCMVOABPESMRCP-SHYZEUOFSA-N;NA 272.0428 62.9 4;4 272.0652_132.7 0 0 0 2334368.3 1495404.2 0 0 0 1465937.4 5889215.3 1715295.9 0 1450776.1 0 0 1157900.8 0 1212808.4 0 1489005.2 933085.9 0 0 1364858.7 0 0 0 0 955475.5 967984.8 0 0 867251.1 0 813907.3 1609915.3 0 0 0 0 0 0 0 2590696.4 0 1653625.4 2290248.3 949504.3 0 0 0 0 2690654.3 4316047.4 508753.6 871614.4 1271937.5 3800783.4 0 1278440.2 1288797.3 0 3758277.3 0 0 1951617.2 0 0 1443961.1 1917513.8 0 0 1018317.3 690704.1 1372197.3 0 0 630808.8 579332.9 1518611 854233.1 1360675.1 3045399.3 1432251.4 1199900.2 0 1741053.5 1397051.4 937872.7 0 0 502579.4 0 0 0 0 3376308.9 0 0 0 0 0 0 0 1795051.8 1383393.3 531869.5 1288051.4 0 1889557.1 2487987.7 2050264.7 1892056.9 2709792.2 1474703.3 1400178.3 0 3985067.5 924804 356196.1 1539143.2 1567070.7 1618202.9 0 502066.9 1608501.9 5010740.2 1864446.5 0 1271328.1 0 2016609.5 1330350 0 0 1872732.9 0 0 0 669554.6 608297.7 321660.7 703715.3 0 1622764.2 1787907.7 1746570.2 2705865.4 0 0 0 0 889174.2 0 0 0 0 2324128.1 0 0 1129180.8 0 0 0 0 1395556.4 0 2496119.3 1146181.6 0 0 0 0 0 0 0 1358628.4 1186315.8 0 0 0 1706857.4 1141626.2 1549480.7 3847880.5 0 2371577.1 1088946.2 0 1987526.4 1020470.6 876344.1 1437228.7 5678267.8 2906373.3 926126.7 0 0 0 0 0 0 0 0 881839.2 0 1230389.8 0 5172738.4 0 1496190.6 1262596.3 1543550.4 1648306.6 0 0 0 0 1434154.1 0 799432.1 1513379.5 0 0 1065560.1 2621883.1 696315.3 2863098.6 0 2013225.8 0 2556183.6 0 0 0 0 2976308.3 832520.5 744435.6 0 0 0 3324559.7 0 0 0 0 272.0652_132.7 C05904;C08652 Pelargonidin;357-Trihydroxy-2-(4-hydroxyphenyl)benzopyrylium chloride;3457-Tetrahydroxyflavylium chloride;Pelargonidin chloride;Pelargonidol chloride;Luteolinidin M+H;M+H Multiple InChIKey=YPVZJXMTXCOTJN-UHFFFAOYSA-N;InChIKey=GDNIGMNXEKGFIP-UHFFFAOYSA-O 272.0652 132.7 3;3 272.1282_27.5 3974889.4 6140071.2 6465686.1 19443011.8 5022559.8 7930393.6 63226496.7 1968457.4 18311391.6 0 0 0 428497.2 4986185.3 13480194.1 848085.4 0 4069143.2 10073683.2 0 0 0 56977414.6 0 22704079 3361937.2 4589207.7 5234429.3 0 0 0 3229387.7 15505373.5 0 6082390.3 11516199.4 0 20410678.3 2497080.4 3260979.1 7394219.5 0 11395533.8 0 0 8310104.8 2655706.8 1404613.4 0 0 3940724.5 5653060.2 11518856.2 0 2634583.8 31646979.5 0 0 5078343.8 788188.1 8322121.2 15890195.3 29045724 2141205.7 0 868595.8 0 3906873.2 5122088.9 0 2111402.4 0 2592916.8 65180776 1576804.3 6276670.8 0 2340118.5 0 7330680.9 0 5261139.2 8458730.5 6628477.1 1345225 0 3091510 1200283.8 5789022.2 3186660.5 12055763.6 6579155 10904876 56022458.9 9092124.4 0 0 0 0 10754167.1 2811986.9 7229800.5 0 0 977707 0 0 0 0 0 367503 11984449.4 6688539.5 304975.1 0 24768033.6 0 2389828.2 0 0 0 2608584.1 0 0 0 5616020.7 8369673.2 0 0 0 790409.3 28478359.8 7044221.5 20862344.1 477580.6 26407675.5 0 0 0 0 481832.6 34013748.1 0 2733070.6 5654312.3 1964370 8602902.7 20836706.9 10776320.9 34043296.1 3090821 6190175.3 0 0 0 4999188.7 1600509.5 6401167.1 4016655.9 0 4324850.6 8765832 0 0 0 6496996 0 27469298.4 0 17314437 0 7057003.8 2539058.7 0 30134008.6 4582989.7 0 0 0 5037281.8 0 9655945.5 25600202.2 8033332.6 0 16856068.8 0 1781433.7 3478818.9 6853820.1 6260538 10247147 15913597.7 4561621.6 0 532336 0 16699100.4 4542391.8 3752876.7 3323452.7 22267051.2 0 0 16629664.4 0 9736193.9 3639555.2 7048564.7 0 4980912.1 6097804.9 0 0 0 3889847.5 6227636.1 0 0 18680894.4 7060869 6197647.8 13910499.5 13310362.9 0 60629141.1 5142689.6 0 7339260.2 4532768.4 0 4788506.9 0 7577263.9 0 4103516.1 0 67101562.3 0 3072324.1 3826548.6 0 0 5084603 23011349.6 4449141.8 4158264.7 272.1282_27.5 C06160;C06346;C06347;C08521;C10174;C11785;C12162;C12193;C16703 (S)-Norcoclaurine;67-Dihydroxy-(1S)-(4-hydroxyphenyl)methyl-1234-tetrahydroisoquinoline;(RS)-Norcoclaurine;Norcoclaurine;67-Dihydroxy-1-(4-hydroxyphenyl)methyl-1234-tetrahydroisoquinoline;Higenamine;(R)-Norcoclaurine;67-Dihydroxy-(1R)-(4-hydroxyphenyl)methyl-1234-tetrahydroisoquinoline;()-Demethylcoclaurine;Caranine;Piperyline;Trichostachine;Normorphine;Crinine;Vittatine;(3beta5alpha13beta19alpha)-12-Didehydro-crinan-3-ol;N-Demethylnarwedine M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=WZRCQWQRFZITDX-UHFFFAOYNA-N;NA;NA;InChIKey=GQIJYUMTOUBHSH-IJIVKGSJSA-N;InChIKey=ONBWJWYUHXVEJS-UHFFFAOYSA-N;NA;NA;NA 272.1282 27.5 3;3;3;3;3;3;3;3;3 272.1685_32.8 3093850.4 1098504 0 5549551.9 3311013 6113603.7 0 1053120.5 693435.9 2109564.1 2931292 713381.3 4106462.1 0 317461.4 1742069.9 4949341.6 229695.2 438543 451408.7 1045992.8 2486248.8 0 5756757.5 0 12103.1 2032515.4 1359436.6 5374344.1 1292728.4 5068512.6 426318.4 876581.4 631949.3 0 679423.4 304362.9 4478169.7 0 1686795.8 2230189.8 679042 4857283.3 5912477.8 1406623.9 802919.9 2155578.9 0 2299602.9 1485171.5 0 3853444.4 6427227.7 246530.4 0 0 847122.9 3149292.7 3258205.5 832458.9 816603.3 1072661.5 0 3864239.7 470297.7 1309513.3 263991.9 762252.7 2201006.1 1826743.4 521570.4 589927.6 1174969.7 1794230.7 3992912.4 4111593.3 1520281 1069726.3 741754.4 3822392.4 4219729.8 0 0 239706.1 821468.9 1994668.4 1126531.5 3590953.1 2615442.3 2364180 8745066.4 1065704.4 3285351.4 0 2632431.4 1187921.1 3299739.8 273191.7 0 638834.2 3336000.8 3293713.4 3189073.2 0 606347.5 577441.4 409407.2 2627391.1 1003728 836883 1214986.7 7220272.3 850502.7 0 3604141.7 270020.5 658932.5 1924526.1 0 3527119.8 0 7800718.7 1861479.5 1431841.6 811105.1 4001313 0 2135230.6 1536550.8 1473101.9 465592.5 1259119.8 5230964.6 1970611.5 333703.5 1378211.5 3219803.2 0 6257696.2 1014613 1947214.5 551871.1 0 5909773.4 608839 2017907.8 0 3333584.9 3487781 0 4897568.4 0 2527127.4 2941834.1 1531054.7 90738.1 1143325.3 2576802.2 2688037.5 3919322.8 5601471.8 997045.8 1709846.4 692651.2 7987407.1 6973552.8 1628331.4 1376044.8 4213239.1 1599932.3 2579351.2 450677.7 1103087.4 464780.3 2491885.3 0 1108588.5 1362963.8 1084602.9 343610.6 3560353.5 1011047.6 1443766 3439586.8 888047 0 589759.3 1585176.5 456234.2 3573710.6 2646921.9 3276263.5 4600704.4 827414.8 645536.3 723714.9 7281791.4 0 4064254.2 3174483.9 524931.4 1409982.7 4911976.5 9106549.4 1772785.7 2792978.8 3043743 895606.8 1576873 644708.8 1225124.5 1082469.1 2949146.8 1427951.5 1032025.8 1147189.9 1395028.1 1198236 1106860.8 1056340.5 3292227.7 999074.2 0 771847.7 1094427.7 1141245.8 2774198.6 1368264.4 3589579.1 5133069.5 1324936.1 7648701.4 3218140.6 913126.7 0 1103517.8 1439699.9 0 778469.5 2170354.9 4749732.1 1474508.3 899063 388565 1845453.3 1458362.5 6586533.2 272.1685_32.8 C10817 Protoverine M+H+NH4 Unique NA 272.1685 32.8 4 272.1857_109 646170.4 1038539.2 1549485.7 895116.2 466104.8 706228.5 608400 525827.1 1046251 960513.3 484538 1015407.5 833983.3 760877.8 566503.3 922315.5 614899.2 563986.8 451625.7 755063.1 830809.3 417872.2 528344.7 720322 765942.3 306504 1037280.7 343557.8 321334.7 382032.5 422868.7 541243.3 445504.4 475320.3 421500.6 704872.9 865078.7 783993.6 524289.4 822457.7 709404.7 574018.3 459890.4 797007.1 557342.1 616727.2 588091.4 440579.9 331666.1 948352 629503.9 1343111.7 131023 0 332222.7 689662 577200.1 433844.1 395200.8 551070.6 777157.2 661615.3 542047.5 755758.1 470560.1 623425.2 603018 815418.9 429954.8 816208.7 451757.2 625695.2 741322.6 699633.6 1022680.8 301032.3 552166.3 793187.4 621295.2 361626.5 520566.4 429130.9 573799.1 441741.7 464584.5 454175.4 819757.1 512392.1 413958.4 986804.3 591253 563969.4 570685 766499.3 739632.1 671383.5 998259.1 1024479.1 1128528.4 1161302.2 757549.3 930034.7 1871735.8 542179.1 416625.7 527078 630633.8 515398.4 476003.3 757559.5 633658.9 601996 490175 798210.9 977815.7 578316.1 583307.3 560283.9 804729.8 625178.2 657113.6 703301.4 765146.5 683607.2 540756.9 582067.2 1319279.1 713977.6 539107.3 539692.9 611703.8 722538.9 558583.8 757878.5 545742 655425.3 673848.7 597614.3 552307 498075.5 505180.8 607917 611809.3 762343.5 560937.6 463835.7 785408.6 393248.1 1266485.2 511718.7 1137819.3 603942.8 734351.3 504668 562376.6 982439 676272.4 877147.5 595202.1 489381.8 827111.6 549625.6 1165694.2 892618.9 802111.4 243363.8 454893.2 885215.3 859332.1 823410.2 497813.9 523443.7 782341.8 626864.4 214843.7 678322.5 343018 747824.4 634087.3 1306525.3 835333 417312.6 299290.1 589588.1 814700.1 951398.8 628712.9 718057.4 723425.2 792988.9 1049496.3 605117.2 681042.1 638692.5 285009.1 928743.6 1043339.3 578691.6 494790.8 252283.6 1060755.9 1243665.3 742685.5 981343.6 507512.6 825552.9 509326.8 462252.4 550766.8 555621.2 407132.5 647985.5 774347.2 567193.3 639572.6 661132.6 524603.1 1008295 744510.8 819665.9 208103.2 835175.7 850288.1 1137720.7 623779.8 710535.1 1156305.6 1022063.6 527446.6 814622.1 378292.2 672506.5 604482.9 616956.4 140361 615801.7 482923.1 801703.3 531971.2 634333.3 1019712.6 690671.5 599275.2 590335.9 533752.8 558585.6 832061.4 272.1857_109 C11999;C20739 Pikromycin;Neopikromycin M+H+NH4;M+H+NH4 Multiple NA;NA 272.1857 109 4;4 272.1857_225 1453585.9 1274803.2 1102639.1 1030811.9 1319703.8 1079105.4 854025.7 714572.6 1537853.7 767738 1107169.2 936077.6 1291693.4 631662.4 1161065.6 767222.5 1743411.1 816556.7 709783.7 630523 920205.6 1251611.8 1150525.5 1097671 1137435.3 1263455.9 1742721.8 809307 1281377.3 1813555.3 1333147.9 833104.9 990857.8 1794942.2 2029849.4 1041350.4 797216.8 899487.3 814659.8 764373 1091609.6 840162.7 910820.7 1042450.4 1667350.4 1048301.7 1095641.8 2157879.8 1143376.3 550302.5 1319375.1 1026918.8 2176288.2 1004830.3 410440.1 1570256.7 750865.6 976461.9 959957.7 1233548.7 1049238.6 1093617.3 1496969.4 1296729.9 897265.5 999415 1173477.8 973883.2 1098453.6 1509209.9 1211906.2 1425210.4 671742.1 1137450.2 1960153.2 1356972.8 1065302.7 1217475.3 1129042.9 1102075.9 1384028.1 1225141.8 1551935.2 1086051.3 1381848.3 769986.5 621880.1 1640403.1 871047.6 1021082.6 864305.7 654607 1264566.7 942714.2 1769850.3 505328.1 966875.8 784294.5 958245 474504.1 690885.8 772027 1816193.7 760718.2 957577.2 547951.1 940541 894741.9 1082451 682296.3 1795401 1243876.5 1281176.5 822549.4 1010135.9 891026.4 1633952.1 1418478.7 1439040.3 619748.6 1719177.3 1010453.6 1100437.7 1746072.4 1368412.9 968655.9 922711.1 900308.7 1433546.7 816296.3 813131.2 1077925.2 1411022.6 1259565.8 1415680.2 891295.3 1262136.9 594027 853231.8 493175.9 1516790.1 809399.8 1673189.2 1531648.4 1026823.1 1608193.6 1231222.9 841752.6 1550892.6 1179334.3 832674.5 1598384.4 909439.3 468019.4 1441720.1 1898207.6 1027828.6 864502.5 1530766.6 849477.5 1149804.8 1237364.7 1415087 642321.1 1682562.7 1023075.9 1262617.4 1426810.5 834553.1 1064985.2 881669.7 928082 1093410.8 1755395.1 878389.1 1139599.7 891296 678188.8 1330698.7 839552.4 848779.9 1687579 1315787.1 459143.5 590680.2 1119834.4 1451378.6 710224 679685.7 1650363.7 956130.2 1274124.6 824164.5 1208525.9 777557.1 1408959.4 1189874.5 1291916.4 1950005.8 1415721.2 757795.9 1319596.1 1554409.5 1243974.8 1794450.2 1464043.2 1028936.9 911352.8 993885.8 1042199.1 1383498.3 1202153.4 1227306.6 789029.7 1120037.1 777580.7 1543158 1252014.6 873780.9 700104.4 1494719.9 755111.6 1437354.5 1949225.7 1594700 1680401.1 1562477.4 1576131.4 1044967.8 875094.7 570713.7 609544.4 1044680.4 840250.4 1852584.7 1026129.5 687066 843046.1 606720.7 769432.3 1135241.8 987660.5 1191469.1 931584.4 1480578.3 577162 1196213.1 272.1857_225 C11999;C20739 Pikromycin;Neopikromycin M+H+NH4;M+H+NH4 Multiple NA;NA 272.1857 225 4;4 272.2585_19.1 1323751.7 5788795.1 251145.8 208872.5 656869 610012.8 1302779.4 683675.2 1050976.5 326519.4 731273.5 694492 893375.3 662340.1 395066 346969.4 560981 1158482.8 325318.1 1292929.3 537794.3 531265.1 1066125.6 662285.9 364670.7 248048.6 310125.4 297775.4 447388.7 310922.4 506889.5 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39994067 34528780.4 35809433.6 40655096.4 43507501.2 41043984.3 40457357.2 40357785.5 41901182.6 41254723.9 36413541.5 45612713.3 68395673.1 70041173.3 59752383.7 42307916.7 46585477.2 39769283.9 47185155.8 47163618.3 34838528.6 52964718.6 37249552.3 40854252.6 41597019.5 37704047.3 35939005.1 28391453 43586774 40743197.7 35498112.4 29588673 37838811.3 34367100.5 39163706.3 62019411.1 54895132.7 70216220.9 83838405.6 70228682.7 72187778.9 35365664.6 38219116.9 37143537.7 39607663.3 37893695.9 36387505.6 43269668.4 36268764.5 42323028 33120613.7 37967760.1 39914733.6 47854352.3 37513390 39906072.7 37613009.5 39532370.1 49075764.7 36574418.2 34311592.7 68452560.6 69668066.5 34665613.1 35847645.9 35833548.1 39046510.3 37456094.1 32163425.1 54075874.1 37582100.9 34016210.8 37780644.5 37374521.4 33884357.3 40946703.4 50423548.3 38823819.4 36441978.7 53647827 37722746.4 39145076.6 34084618.2 42842880 54080585.9 60085842.4 61875248.9 68112794.8 59549559.9 62418043.2 40715494 40117990.9 34833111.4 38621717.6 37640225.3 42650947.3 36415486.5 36430995.8 36214813.7 38309486.2 39693443.9 40894191.3 35935348.3 37170367.1 34616840.1 39942112 38702675.8 38008263.9 40384145.4 41043140.6 58997762 40029129.9 38367837.6 57283676.5 36157739.8 33711428.2 35106637.1 38521275.5 43102603 41473333.9 41788653.7 40028453.7 37481306.3 36016254.8 85470030.2 37092880.1 35668371.9 37020520.9 35072505.6 37952817.6 35070342.5 40632663.4 39059111.8 74992366.3 68847162.6 73935302.7 81296668 87828979.2 45863828.4 45105863.6 36666883.2 41627796.4 42154200.1 41566983.9 34957828.3 43425819 42350309.4 41607688.5 41723970.2 40809391.3 39309739.3 44129141.4 54427097.3 41644150.8 37952511.9 40955687.7 37278155.9 35194261.4 36681892.8 38216783.1 61715369.1 50039559.7 34028577.9 35999486.7 34965492 36996132.2 39837326.4 40614165.1 36957706 34973801.4 36193835.8 38771635.2 38225945.7 36240131.9 38910205.4 35129802.8 39576127.7 37459817.4 34030784.5 35340804.1 38776310.3 41281802.2 39797543.6 75063992.6 75294378.8 59037173.1 67808780.5 57421663.6 62285408.4 36370034.5 42516028.4 36475023 33742713.2 40472131.9 36044885.5 37501028.6 34635856.4 39670372.1 40012110.8 57293652 38236610.2 39167671.4 35556378.2 37161898.9 31477388.2 39594622.1 37917689.3 38163707.3 42101188.5 60891842.6 58225606.1 36481520.8 39188163.9 40547034.5 37341559.5 34547358.8 37457891.1 33779844.8 51707505.2 37370834.3 36391276.5 100165089.8 37656550.3 37868051.1 37971930.6 39924460.7 43029471.4 37745023.7 46069604.1 33874965.7 51587867.5 53251164 57109617.7 30587947.6 272.7948_57.3 - - - - - 272.7948 57.3 4 272.9444_28.3 169799.1 177732.7 167930.1 240715.5 0 0 0 149368.6 0 188955.7 205362.7 345915.4 0 224237.4 0 888439.3 0 0 1018744.5 0 0 218190.8 0 0 164083 0 0 0 0 0 0 0 0 0 1031488 812413 505096.3 0 162752.8 1641756.2 0 391976.2 0 0 0 0 224482.5 329224.4 0 613811.5 154332.5 262328.5 0 1654264.3 169278.7 0 0 0 0 0 0 742009.5 180004.7 0 241320.5 0 227616.1 0 0 242916.9 0 0 0 0 0 0 0 279242.5 146181.3 247334.2 249268 0 0 735820.9 0 193045.7 0 0 0 181807.1 0 0 210425.4 242334.7 0 0 0 0 0 146977.3 167240.1 274738.5 0 0 184539.5 157404.2 278882.1 248576.2 215007.1 273077 0 270051.9 0 620571.8 273843.8 0 0 362206.3 0 255862.4 0 286214.1 291780.1 251190.4 249196.4 279022.3 0 0 0 0 0 0 0 192561.1 846548.4 0 0 1823965.7 0 0 263944.8 247418.4 293564.7 195642.9 0 0 236135.5 0 207432.9 38614.5 0 1355106.8 317027.5 498386.3 0 0 441285.6 0 0 0 303224 0 98105.6 0 0 0 519011.5 539520.6 0 0 0 639199.9 0 0 0 0 0 0 0 0 0 0 986354.4 434844.1 515314.5 0 0 0 295693.8 416659.5 558330.8 57696 48611.9 0 57831.5 107109.7 0 1246816.7 0 153614.8 171569.7 169197.6 180866.8 0 256815 0 0 0 216321.9 0 0 0 0 0 0 0 0 222033.7 149220.7 0 0 0 0 164065.6 827324.6 203031.1 0 0 346239.7 187094.5 0 146785.2 0 201874.6 1408315.7 257584.8 187990.6 128494.4 0 654166.5 399368.8 646508.3 1219200.9 0 0 0 0 272.9444_28.3 - - - - - 272.9444 28.3 4 272.9553_58.1 12338146 4139564.6 4807653.4 4740770.5 25892932.7 24366209.8 20004338.4 25892551.1 20817815.5 32171125.7 19132372.8 25036961.8 27291869.2 25242756.8 21989350.5 20613206.2 25073773.8 31105282.9 25278843.2 23017990.4 24266817 28733587.8 18664831.8 23841531.9 19329140.1 4836609.6 4577350.1 14204501.9 34646777.2 20927539.3 24728871.2 28951537 16451433.2 23418104.5 22552072.7 18611172.5 21159973.2 18297629 22594254 26203937.4 17696230.5 26982308.4 20333783.8 20155029.9 28319889.2 22470398.2 19763845.3 19281004.7 4773975.7 4407559.2 3785316.8 4132380.2 7710812.5 6229000.8 26058067.6 25065944.3 21023282.3 21069083.6 25967506.2 26904181 28128950.2 30800360 24645572.3 25799207.3 29176515.4 22324262.3 20045421.3 19460999.8 27426186.3 29188002.9 29727774.5 18040827.3 23119001.1 21258770.9 5754550.6 5379339.3 21919311 24442578.4 26906213.2 21554309 26415243.3 22220724 29591271.2 13785664.1 21934576.2 19961489.4 22121633.6 26838620.3 24887399.5 17299429 17739193 23240169.9 8997831.7 17948404.7 17128374 24237011.8 20046380 3925683.6 3560201.2 3459714 1492908.1 2745249.4 2970143.5 24942346.2 23888797.5 20362912.5 24043945.5 19859428.5 23539204.5 33211835 28665869.4 20547680.7 30331006.5 25993666.8 26356261.1 25561790 22379610.5 27556311.2 19248321 23893179.9 23517213.6 28227884.4 28439379.4 2221622.5 18441953.3 18757140.2 25160509.3 24606198.7 21687777.3 27972588.9 16291034.1 20422102.3 21433638.1 19629438.4 16164597.5 21056140.8 19772121.1 0 21374952.3 17374265.6 24396579 27070571.7 21827111.5 17345071.2 24254145.8 25431543.2 6501030.9 5597114.3 5125695.1 3823861.8 6392706.5 2342435.4 27032427.9 19614444.4 17479845 14334467.8 12172528.3 29317532 20328975.1 21149845.6 22744824.2 25108329.5 22019170.6 19484643 23292220 30265002.5 16056222.3 17006941.3 17874388.4 14110678.8 19150678.6 23226557.7 23327743.1 6102756.9 2351819.7 23357179.1 27001296.8 23408503.7 28785746.6 29021547.4 20437448.1 28583074.4 19425854.9 21392803 23140824 26848918 22464419.8 18518714.9 28645938.9 16707817 22165399.9 22452368.5 29595892.5 26203279.1 24665758.5 24818785.5 6451612.4 5757962.9 3932480.7 5189381.7 5663509 5605014.6 27275049.7 26470457.2 19051937.1 27772467.5 22323268.2 22162089.6 24068144.7 17982150.2 20294944.8 20959627.3 23760137.6 21552126.1 23093317.5 21886099 29478612.3 36850880.5 25163681.4 19508732.6 28573314 24020155.8 6898883.1 6423253.9 26057276.5 25603269.5 24386442 21379955.6 19920203.7 26424909.4 37584403.1 13839859.7 21478289.7 18520808.8 0 16837989.8 20854811.7 23641440.4 16500602.9 18139499.5 17367377.6 19470327.6 23496599.7 4967993.7 4871976.7 4772699.3 12248376.8 272.9553_58.1 C13621 Tribromobisphenol A;335-Tribromobisphenol A M+2ACN+2H Unique NA 272.9553 58.1 4 272.9614_98.5 2253863.5 2863515.8 2283236.8 2309444.9 1263841.9 1541637.4 1121581.3 1290562.9 1280486.8 1332690.2 0 952636.7 880808.4 1086024.3 1240996.5 1071127.5 1309738.8 1301379.4 1091386.4 1092742 1228749.7 1128182.9 963628.3 1062706.9 1107648.5 2461879.5 2343558.7 772172.5 1237054.1 968103.8 1146519.9 1192641.4 1570971.7 1116959.9 1204800.1 1323007.1 0 1215540.3 1224455.9 1328237.7 1095359.1 1316198.6 1475941.1 951110.6 1177048.5 1283743.6 1167748.9 1768676.2 1752366.9 1781922.2 2047758.4 3565664.6 0 0 1104820 1072161.7 1351722.4 1242406.6 1022119.5 1196769.9 1398384.6 1028630.8 1948529.2 1170657.9 1547856.6 1290934.2 1211701.2 1238973.1 1115017 1503810.1 962531.2 1036950 1263858.3 1173541.1 2644925.5 1512476.9 1192190.8 1567307.6 1145648.5 1142475 1133094.7 1557934.4 1610587.5 1501961.1 1308723.9 1221165.8 1334883.7 1375378.7 1502153.9 964146.9 1357920 1180818 1173964.2 992392.4 1097607.8 1366730.9 1200977.7 2299599.6 1259966.1 2109167.6 2409672.7 2049176.2 2191979.1 748590.8 1115875.1 905422.8 1017863 862347.1 1010435.6 1198843.8 1223433 2095587 1293459.8 1262107 1289830.1 1101749.9 1376047.9 1255861.5 0 1608482.7 1387193 1040682.2 1169097.5 2416698.1 1508633.7 767452.6 1107588.1 0 1183774.3 1348623.9 0 0 0 1591463.2 800468.2 1097173.9 1283269.7 0 2161754.6 1380801.5 1341420.2 1222499.3 1758764.9 1835401.9 1571867 1807613.6 2549963.7 1260528.5 0 1776207.8 1067082 765682.3 919885.1 877437.8 920609.9 1000004 1399723.1 799659.6 968034 1081343.1 1088503.3 1098109.2 959079.6 1140948.2 930797 1746788.3 1554484.3 1578218 1640058.7 1571511.6 1487184.7 1757765.8 955207.6 1923162.7 1217312.8 1160648.9 2049150.1 1656112.6 1302170.7 1460047.8 1738700.8 2790686.2 1126844.1 1434105 1867496.3 1383740.7 1216527.8 1235536 1647970 1382708.9 2042035.4 1407454.7 1436817.7 1473327.7 1160883.3 1499575.3 2299030 2063270.8 2869847.5 2784673.9 2174067.4 2507954 1375860.3 1153144.6 1176464.9 1333647.8 1065005.3 963954.8 1197875 763827.8 1379726 1248280.5 542034.7 1147848.4 1808025 2091994.3 1193986.9 1516265.6 1392925.6 1094439.5 1312202.2 1351095.9 2469057.6 2025841.1 1389770 1335789.8 1385638.5 1243268.4 1136702.8 1302226.9 1306983.2 1438444.5 1475324.8 1340147.6 0 1774346.8 1819734.6 1098124.8 1362107.2 1422409.3 1297738.6 1123260.5 2616752.4 1679376.5 1471956.3 1896787.8 913584.5 272.9614_98.5 C14189;C14737;C15212 246-Trichloro-4-biphenylol;4-Hydroxy-246-trichlorobiphenyl;435-Trichloro-4-biphenol;345-Trichloro-4-biphenylol;225-Trichloro-4-hydroxybiphenyl M+H;M+H;M+H Multiple NA;NA;NA 272.9614 98.5 3;3;3 273.045_66 0 0 0 9876.4 1728000.4 5183627.1 7192367.9 2004078.2 1419547.8 5993061.8 1907218.7 1093344.4 2513744.6 1890629.2 0 1156284.3 3985477.6 6028627.4 6446780.1 1158426.3 2111055.1 7498706.2 1084985.8 1046447.8 4071435.4 516506.1 0 14018425.6 4678969.6 1873427.6 3803452.2 1080474.5 3964383.4 1199673.8 9966350.5 14068879.4 2412353.2 3173307 3415900.6 2347086.8 721268.5 245855.4 1276049.6 0 3495300.6 2936211.8 1363696.1 351585 0 0 0 14187866.7 0 14197667.4 2414173 1021993.3 3784642.3 3008298.6 1226167.5 2731585.4 3826939 1707771.4 828347.5 2140108.9 7340034.4 1413513.1 1637220.2 1137266.7 277277 492244.2 1127374.7 282790.3 2636636 1096413.4 7495596.7 2887938.6 1290215 3540907.6 3183516.3 1229489.1 3169299.1 2077998 2902738.5 1391852.1 3313993.7 1935762.4 0 1561132.5 2203037.1 31815.8 952457.8 2326468.6 674162.8 172645.2 1544409.6 3018714.2 0 1593076.9 3368289.7 21749878 15832710.5 5905294.5 5250730.8 2401360.8 2459082.6 2059877.5 2124784.6 3032831.1 2148849.5 2383418.7 3136028.8 2886659.1 2184437.8 2908525.9 1423758.3 3447946.5 1959113 1397090.4 2233051.9 1048579.4 2299313.9 2272646.8 2598749.7 1511308.7 1077700.6 1179210.7 4994461.8 2613828.1 1474596.1 2306427.6 3087139.6 1648127.7 2919895.3 2697889 1462016.7 1517874.8 1782451.3 0 1361077.7 2371270.9 2469395.3 3372418 2291526.5 2739926.4 2454487.4 2191859.9 7199292.3 13204941.8 25241091.1 0 0 0 7446711.5 491973.8 0 1412264.2 689358.3 4501801 2703392.2 340340.4 3202709 5156166.9 0 1354400.9 0 5311916.5 0 0 1846353.7 2514956.2 4580471.4 4929783.1 5250734.8 12926881.1 0 6482021.1 1850446.2 1754924.4 3158877.9 2870091.3 282575.4 3479781.7 0 7347345 8833439.4 6530751.7 2945188.6 3812162.6 3497508.8 0 1660134.4 4376429.9 5277240.2 9767971 2385220.4 1477947.4 368391.2 562310.9 0 10883888.7 5553980.5 7191228.8 2624173.3 2960465.2 1120796.1 2638824.8 8503289.9 4274586.4 3654029.6 1285072 2201999.7 3608124.9 0 1552821.1 2031736.6 782918.5 3558526.5 5139240.5 0 948137.1 69525.7 3553241.1 7059326.3 12917536 1149845.2 1602756.7 2336952.1 1907877.3 4488240.1 6960764.4 4549209.3 0 526152.6 273178.5 0 0 4348548.4 641955.4 1781473.9 1146693.6 2095707.3 1492866.3 2582419.8 0 0 0 0 273.045_66 C00526;C03804;C11169;C11276 Deoxyuridine;2-Deoxyuridine;2-Deoxyuridine;S-Methyl-1-thio-D-glycerate;Sulfathiazole;Nimustine hydrochloride;ACNU M+2Na-H;2M+H;M+NH4;M+H-2H2O Multiple InChIKey=MXHRCPNRJAMMIM-SHYZEUOFSA-N;NA;InChIKey=JNMRHUJNCSQMMB-UHFFFAOYSA-N;NA 273.045 66 4;4;4;4 273.0843_43.6 0 35320344.7 0 0 5283233.5 4205463.2 2682592.6 9544552 5243627.5 10026980 0 3198529.6 2595439.6 0 0 4779344.3 0 15500924.9 6818628 5041961.6 4348446.5 0 4838428 2872176.2 0 0 0 43907039.3 0 3031460.2 4621244.6 4618799.2 0 2452782 0 1772785.4 0 0 4425140.5 4173683.9 0 10456746.7 0 4419015.2 0 4501635.2 4555316.7 2376994 0 0 34170575.1 37099424.5 0 0 0 0 1327382.6 2766947.4 0 665057.6 0 0 4369873.4 0 0 2060218.3 0 4567432 2864454.9 10203328.6 0 2450582.5 0 5869958.7 0 0 0 0 9317357.9 838436.4 0 0 0 2870921.9 0 0 0 4276247.5 2806723.8 15630381.3 0 0 5049281.2 6213848.8 0 399760 22406029.6 0 0 32859449.6 38161097 0 0 0 7144335 10167578.3 4645103.9 19312772.8 0 1724403.3 5740662.1 0 1523268.6 0 15792210.3 2257799.2 0 1627451.2 8989342.9 0 0 0 4461286.3 0 3961682.6 4419340.9 0 180271.5 4546581.4 6454729.1 163468.8 7231809.4 9455474.8 1382408.9 4552467.4 7692483 0 0 0 0 0 0 2946962.1 0 3540867.9 7925168.5 0 0 39528978.4 30786269.1 0 0 5463385.7 0 1819352.3 1228195.3 2055582.1 3952816 2531129.5 3200131.9 5991747.6 12828420.6 0 6947025.4 3138411.1 0 5433131.4 3258844.7 0 9955366.5 3405674.3 0 0 0 0 0 0 0 0 2900735.7 4918585.4 0 522263.1 6136727.4 19329589.2 2141180.4 501226 0 3661627.4 6839530.4 6485695.6 0 10305344.6 40512209.6 5937149.8 0 0 0 39956278.6 34856597.4 0 0 0 780884.3 0 0 0 0 1881172.2 0 5959314.1 4472033.7 43157556.2 5634655.1 1838842.8 0 5031788.2 1156335.5 1714400.9 0 8450289.4 3622615.5 0 0 3497147 9346319.8 5662126 3777024.7 0 10783717.6 7655171.8 27432819.5 0 0 0 8032720.1 6520527.3 2448636.5 4783583.8 2588430.1 0 4791986.2 8567910.7 0 0 30714613.7 0 273.0843_43.6 C00262 Hypoxanthine;Purine-6-ol 2M+H Unique InChIKey=FDGQSTZJBFJUBT-UHFFFAOYSA-N 273.0843 43.6 1 273.1556_83.6 1829193 238413.7 5510346.2 497160.9 319227.3 0 0 0 675061.7 290898.4 0 1442130.7 3313860.7 2932615.7 1795189 2961703.9 2933967.4 167883.3 565158.2 326926.7 628757.5 1544555 5859093.2 34593.1 6166.7 298936.2 0 1549628.8 2460175.1 3525882.7 0 1932301.2 0 340320.7 614290 1931690.7 103032.3 3568442.9 802296.9 217142.2 596024.7 0 10661047.2 3072361.8 400983.1 1578983.7 0 3781398.5 0 0 7449585.7 1232803 1012213.9 1030228.3 151845.9 7106249 1266293.6 367484.9 249897.9 1435341.3 1987392 5747966.6 6998412.4 212878.8 2771013.6 603962 750517.7 918336.2 6246431.4 292701.8 1640501.2 511714.4 3687224.5 1411078.3 1029976.4 528184.8 412250.6 6301647.4 341571.2 883885.5 914500.5 1361141.1 1604493.6 0 466158.3 988795 328969 480035.3 1189953 2528389.2 1242520.4 175438.7 819683.9 724915.5 3963165 1252549.6 692946.1 12856.9 84453.9 5738974.1 936571.1 346535.3 444128.3 761963.7 834522.6 35232.6 3622594.5 591617.2 1096445.2 2351378.8 1153706.6 779748.4 1046883.2 2903580.1 8110889 599928.9 750588.5 3907615.2 409106.4 619548.3 671215.7 657467.7 635916.9 2505548.1 645520.2 1036047.4 7973284.4 505455.3 2315539.4 671191.4 451102 1467354 871470 621336.7 405326.1 1372872.1 483103 0 1140814 1285795.7 861574 688964.5 736054.6 6607287.5 915159 1980684.6 7329725.7 1883829.4 1865121.3 3585576.7 1482913.3 0 926354.6 688152.9 1297350.2 2508426.2 796347.8 6269768.8 2511870.9 906791.5 951116.5 1039158.7 637884.6 740106.4 1039326.5 1324748.5 843210.3 1748664.7 2953603.9 920254 1439190.1 1011087.6 882137.5 0 0 0 969694.9 1031294.5 1126654.1 1362518 1183515.1 929781.8 7105912 772370.8 13213738.5 1032196.2 913661.4 1018391.8 1124808 913666.6 883948 1323825 877333.5 8378480.3 1022455.4 985887.9 1090000.3 811227.9 978073.2 885335.5 1859009.8 2206459.9 573643.3 8528756.8 578602.2 636158.2 523802 902206.8 628771.4 790293.3 3079187.5 842716 776452.6 938332.2 690738.2 756099.1 638777.1 526502 239839.6 483751.3 417465.6 867297.4 682046 676646.4 5701573.3 8973608.8 734134.3 1834903.2 1207231.7 642770.9 452273.1 596776.9 248866.5 5595123.5 0 663491.7 7917968.8 5205327.7 666794.1 703804.7 614860.2 611926.3 436293.7 1884207 0 4574923.1 5230022.8 273.1556_83.6 C05650;C06996;C11766;C16560;C17008;C19247 Tetrahydropteridine;5678-Tetrahydropteridine;Fenfluramine;Rivastigmine;3-Hydroxylidocaine;Mycalamide A;HC Blue No1;22-4-(Methylamino)-3-nitrophenyliminobisethanol 2M+H;M+ACN+H;M+Na;M+Na;M+ACN+2H;M+NH4 Multiple InChIKey=IDAICLIJTRXNER-UHFFFAOYSA-N;NA;InChIKey=XSVMFMHYUFZWBK-NSHDSACASA-N;InChIKey=PMGUCIDDSCRAMY-UHFFFAOYSA-N;NA;NA 273.1556 83.6 4;4;4;4;4;4 273.1672_237.3 6733412.7 7707430.8 3959542.3 5478063.9 9663695.5 6817748.8 10545686.2 11198070.9 6602831.7 7932720.5 9149550 9981099.9 5431344 5563110.2 6219364.7 9075672.9 6558905.1 9369341.3 7855702.1 7120208.3 9565012.3 6043530.7 9084294.4 7521095.4 10228119.4 5471768.5 7976824 11616458.7 10916557.4 7964915.5 12040590.8 6946070.3 6277470 10484749.4 6869804.6 7658526.3 4976918.6 11351532.5 8828932.5 4510865.4 7348609.6 7700234.7 4904991.7 9740070.4 6909796.7 8781996.3 2734842.1 9752275 8505707.1 5059533.2 9469754.5 9030314 3188340.2 8606820.2 9137499.3 8977591 6441920.7 8412261.5 4948361 8039430.6 5188314.7 9564340.6 10148544 9234782.5 10845310.2 10018369.2 7840004.8 9451319.2 10273865.1 8355226 5772549.7 4413281.5 7608046.3 12355350.5 7705243.4 7978415.4 4133698.6 7707655.8 7852900.8 6959283.8 7648396.1 8627092.9 8340987.7 7712477.9 6948448.2 8643873.8 5831714.9 8377710.8 8269292.9 8471791.9 4763754.3 4710455.4 4487360.9 6086968.8 6257598.9 12174705.3 7986571 7184206.9 9331729.2 12669909 8835536.1 3755070.5 2431330.1 9171593.9 5395738.1 8274214.4 6074505.5 5443032.1 6170626.2 9904118.2 7975398.1 12718358 6626263.6 9409488.3 9903055.3 7810951.1 6038439.6 5973390.9 7763096.5 6740292.1 5724357.6 5824340 6816273 7766350.1 5991204.6 9442346.5 10496707.3 8332040.1 9568852.5 9258963.6 7860284.1 8224778.9 7982924.8 11200426.7 4521359 5880546.8 8839718.3 5715155.6 8889751.7 9248673.7 10393246.8 5793668.5 6909489.6 8797584.6 11200142.6 7887339 6155496.6 7809055.4 9815049.9 8478064.1 8652373.5 6695940.3 7090867.2 9264219.9 7376766.1 5387272.6 8577492.5 7559976.5 3769154.8 9087150.4 5794262.3 7489225 8485698.5 10513531.7 9328637.1 9971399.3 4701696.4 4384442.7 8300897.2 4411240.5 9341011 8661440.9 7335473.7 8852061.5 9225645.2 11381969.6 10171181.5 9335437 11013070.5 4633479 9689189.9 7894333.4 10739322.7 6467814.5 7449444.1 7492537.2 5242662.5 7387432.1 8712728.7 2525236 8951249 6044221.8 8221006.5 8063485.4 9275584.9 7868330.2 12688050.7 9431254.4 4482996 9637468.3 10357295.3 12713376.2 8009996.6 7801422.8 7384560.3 7627545.3 6842022 4771693.2 6037892.7 6812610.6 9982002.1 6233100.2 9112421.2 8114634.5 8450710.1 8957016.1 6216615.6 9949278.9 6385221.3 5509991 7979108.6 13531456.6 6681440 4823611.3 7685125.3 11573901.6 4272456.9 9973428.7 7351271.9 9730606.6 8359077.4 9339565.2 9905173.2 7393578.7 9748973.4 7887625.8 5771704.5 7732895.6 2278607.3 7669723.4 9623732.4 4669447.2 5568334.5 6484821.3 6249064.2 8877571 10136140.6 273.1672_237.3 C15463 (RS)-4-1-Ethyl-2-(4-fluorophenyl)butylphenol M+H Unique NA 273.1672 237.3 3 273.1673_22.4 1852369.7 1507196.6 3266842.3 3164114.8 1234432.9 1456292.9 1230307.9 1275588.3 1386026.8 1573147.8 1136222.9 1156574.1 1280441.8 1011494.4 1269509 1255001.6 1251341 1168186.4 1150884.9 1320016.1 1150929.1 1208943.4 1142501.3 1227349.6 1188710.7 3122085.6 3226110.4 1118716 1261456.6 1239419.3 1297273.6 1136347.3 1506952.8 1278338.5 1154755.1 1286006.9 1255485.3 1313543.2 1249783.7 1030478.8 1532636.8 1072659.1 1222367.2 1078414.2 1281886.5 1336274.8 1154794.5 1209144.4 3033642.9 3140897 1588328 1272313.9 2836303.1 2798289.4 1101419.9 966334.4 1115061.6 1091627.3 1004978.8 1188304.7 1046028.6 1099909.3 1221753.7 1122517.9 1206111.7 1110146.1 1059444.1 1448809 1721366.8 1702485.2 1332827.1 1427934.6 1559823.8 1442768.8 2622562.5 3806269.4 1181837.9 1296393.2 1236775.7 1452583.5 1250409.2 1074845.4 1047744.5 1155025.6 1156424.9 1106675.1 1209898.4 1367849.4 1253851.1 1237874.2 1198897.6 1067424.5 1513902.6 1208761.1 1239830.1 1160362.1 1234474.9 2799794.8 2976995.1 1678404.8 1461788.2 3757508.5 3185468.5 1285446.4 1284919.5 1320714.7 1253814.1 1208168.3 1329769 1144172.1 1034267 1237276.6 1387926.6 1314750.1 1333747.7 1243328.2 1093021 987056 1280363.3 1403722 1041453.2 1134410 1316299.3 3224273 1237773.7 1355372.7 1582401.6 1261341.7 1265118.4 1351211 1220000.7 1635105.1 1052027.6 1203458.9 1102593.1 997204.9 1254785.7 2139654.9 1260832.2 1175589 1154882.5 1257266.2 1317913.7 1243711.7 1436558.2 1050835 2868714.1 2790359.9 1497914.3 1218290.5 2670310.6 3040855.2 1200417.2 1011135.6 1371736.9 980039 1104947.4 1244783.2 1199787.4 1398117.9 902920.4 1032284.9 1121783.1 1250635.9 947122.6 1121415.3 1080709.4 1199381.1 1165917.8 1149999.3 1099198.1 1439553 1410516.2 3706002.3 2842692.6 1242536.6 1100228.2 1476663.7 1308449.1 1404502.5 2023191.9 1639133.8 1258968.3 1166083.5 1370973.5 1279094.6 1219414.9 1316054.3 1256986.8 1544494.9 1368010.4 1238463.4 1241664.3 1211838.7 1236064.9 1065071.6 2885015.5 2755501.5 1416391.1 1306927.2 2969396.6 2641446.1 1152704.4 1089700.4 1215982 1211466.2 1049667.7 1518249.4 1206354.5 899468.7 1190286.8 1128246.8 1075279.8 1112674.8 1240536.1 1247288.1 1144562.6 1161474.9 1238876.8 1073990.2 1392039.9 1295466.4 2802634.4 3211512.6 1436037 1328510.6 1550601.4 1323142.4 1484149.3 1342764 1204297.5 1446281 1276770.9 1461620.2 2193240.4 1126311.8 1241968.2 1142734.3 1363401.7 1188898.8 1067675.4 1181710.8 1383182.6 4021896.8 2218374.2 1400979.1 1343472.9 273.1673_22.4 C15463 (RS)-4-1-Ethyl-2-(4-fluorophenyl)butylphenol M+H Unique NA 273.1673 22.4 3 273.2979_24 49458.6 0 0 0 0 1233818.9 0 0 0 0 0 202224.8 1976602 0 671562.6 0 394926.5 0 110075.6 1425594.7 0 0 0 0 3067512.6 0 0 0 1390845.2 41723.8 14313.6 5217323.1 0 0 29827 0 1552349.4 492513.1 0 0 852022.4 0 1775745 765136.7 0 1606224.9 1067204.7 1044357.2 0 0 0 0 0 0 2118252.7 0 0 0 1685030.4 0 276235.8 2100235.2 0 148536.6 0 0 184354.8 2269452.5 0 0 2647127.1 714951.5 403908.9 0 0 0 2680890.3 0 1877639.8 0 0 4532756.3 0 0 936529.8 0 0 1152277.4 1559456.3 0 420961.3 0 0 2271742.4 524364.3 0 0 0 0 0 0 0 0 659767.6 132085.6 0 444849.7 148782.6 518239.9 0 768424 3094397 0 904398.1 0 268228 0 0 933967.1 0 1557097.6 162029.9 0 0 0 0 0 0 0 141377.1 1328025.7 0 2260717.4 464649 0 0 1176524.5 0 2736445.6 5967335.7 127986.4 0 0 140679.9 1712459.1 0 0 0 0 0 0 0 1894499.4 1295524.9 390046.8 363989.6 1820386 7122696.8 516372.3 320897.6 490503.5 346002.1 344215.6 676363.6 352218.1 601763.3 369707.8 372772.2 0 1052485.4 633149.7 344915 395546.2 0 0 526044.9 739367.7 589037.6 415009.7 4928007.8 0 678611.5 391790 337471.8 415570.9 459578.8 414714.1 0 378353.9 1628324.7 761453.3 2183823.9 0 364544.4 0 416610.3 0 0 314245.8 694998.3 0 0 439426.9 1920919.2 183211 3600524.5 456170.2 290043 918035.6 715614.8 1046794.5 0 0 240707.1 1594226.6 3360350.3 0 0 527890.9 1027173.7 0 1512944.5 0 0 272846.2 1474228.9 544432.8 212338.7 0 763419.1 1188434.7 863042 105781.5 222194 0 588366 1148969.5 1400411 3235608.4 0 4252100.2 0 0 0 0 0 3998274.1 273.2979_24 - - - - - 273.2979 24 4 273.9169_17.4 360769.6 0 96158 95858.6 79030.8 0 0 90914.5 0 88444.4 0 97460.1 105274 0 84158.8 101147.4 1648328.1 93599.9 78945.6 0 98464.4 0 0 81754.2 0 70661.4 0 0 89180.5 88893.5 0 0 86393.1 98005.8 0 92937.1 0 0 0 0 0 111035.1 0 123594.7 96175.5 83110.8 92164.8 97682.7 99458.4 96984 88481.8 94641.8 39223.7 42012 110722.6 103003.9 82481.9 117206.2 1678134.8 61708 93838.6 83436.9 0 0 130242.4 0 116114.9 126880.6 138682.6 94425.1 302739.1 0 0 102350.9 0 22989.6 0 52587 90727.8 100211.6 98461 109392.4 96462.5 124597.2 95768.1 72658.4 0 85987.6 57818 136958.6 89406.9 67614 109818.2 96774.2 106802.5 74006.3 100714.4 82900.3 0 0 0 0 61892.7 71074.1 0 83417.1 0 86217.6 0 0 0 81796.4 100609.6 105993.8 93708.4 0 83602.2 117475.2 86711.7 94671.6 0 103899 0 0 0 89129.8 244850.4 88456.5 80588.2 81948.9 104648.4 104339.5 85233.3 72882 0 79127.6 77443.8 1632054.4 0 90528.9 0 96831.5 112588.5 0 66875.3 0 0 0 0 68049.9 0 123850.9 0 86970 430958.2 0 130741.7 92818 138448.5 159621.2 109543.9 113572.8 147423.3 0 0 104903.7 110381.5 0 0 0 132170.7 0 0 0 0 0 0 143473.1 71106.1 0 0 93661.2 0 138932.2 183181.4 0 0 109195.9 123038.7 0 0 89081.6 114737.8 164499.6 0 0 0 0 0 0 0 0 0 0 73560.3 0 0 87980 0 0 0 0 0 83315.2 77901.1 106207.5 0 89456.8 0 0 0 0 0 0 0 76665.5 0 68505.3 76532.9 76446 98775 95520.2 73446.3 0 1305318.5 0 55089.8 0 0 67927.2 0 0 93056.8 0 0 0 0 273.9169_17.4 - - - - - 273.9169 17.4 4 273.9547_121 17410489.9 36682602.3 34436530.7 36856479.6 18319477.6 13996373.1 18532176.9 25166831.1 17822759.2 17175751.2 17281531.2 19201499.4 17299973 11275165.8 16377432 15033239.7 13336947.2 8765897.4 13869083.7 17083944 18473717.3 8981449.9 10270686.9 13920283 11986259.8 35648018.1 32749284 13954185.6 14868346.8 8826284.2 18183025.2 10474065.9 16832012.9 16677561 14476037.5 16954966.7 17303263.2 16110414.8 12737992.4 11232760 12803946 9876653.4 13696183.8 13465222.7 17080758.9 14995449.5 17857316.5 9997746.4 29644003.1 31067361 41881422 37982303.9 36277998.3 36591952.8 15405351.4 12034603.2 16501042.9 16040877.6 11040690.4 15080852.9 13993765.6 10538572.6 14733666.4 11222602.9 13691119.5 14287895.8 10932774.8 16506666.6 13692077.8 14159470.7 14761080.2 14791886.7 14315031.9 15154147 36254227.2 35065370.5 13705850 16346365.1 16813606.6 15300997.3 16664267.7 15200126.6 14867779.9 16941427.7 14088006.8 15988707.3 15187635.8 12358359.6 15553143.1 13806884.9 11728663.4 15439129.9 17318817.5 12417526.4 17538096.2 17259350.5 16848422.6 36177955.3 29905740.1 42073953 44629812 36137565.1 33228609.3 13345221.1 17353899.1 18130732.9 15526689.2 19006792.1 10626870.4 14669497.7 13083300.9 15610382.5 16856847.9 15271491.7 13989947.5 15653219.3 15967888 17479394.7 16963403.3 15664258.6 13105299.7 16481703.4 12609528 34256013.9 16467585.4 14448239.7 20205241.3 15909014.4 17152212.1 14052335.9 17637946.2 15098116.9 15915773.2 15847864.9 13996373.8 12642190 15144918.7 27758838 14549164.9 14568255 14830624.8 15749007.1 16053611.6 14556644.5 14826763.9 10588578.2 30573221.4 26513166 47982618.3 30065317.5 19718523.9 25907607.1 10541755.5 16621013.3 11119861.3 12542854.3 12568251.4 18930036 15348354.2 10135457.1 12511901.5 12404044.2 10103620.6 16671252.6 9466898.2 9049169.6 16396183.2 16300583.5 15270989 10334391.6 18756836.1 15214093.2 15867252.6 38148314.6 25739358.4 20567123.2 18148119.3 17180026.7 18818565.7 15911972.2 19834764.7 21267864.2 15104249.1 13814208.2 19630992.7 19045491.2 16269652.8 15029609.6 16187919.2 12734930.4 18677189.9 18383531.9 20306821.6 17160668.7 11489174.9 11970316.9 28317652.4 26423435.6 52106688.2 43634491.8 31629615.2 17608569.7 14838244.2 5875598.1 16369523.2 13587369.9 10769703.6 12452812.3 13292390.5 10813605.7 14606680.1 11437058.7 6670404.1 13886684.5 16800468.5 13700407.6 15478428.3 15090807.2 15918399.7 16753635.8 16609336.9 13734125.2 42551141.5 36759045.7 15836745.1 14365851.5 12807066.7 15397159 17514063.2 15470500.3 15878737.4 15814896 18817426.6 15672005.5 24471306.7 17671897 18401899.9 16767564.5 17127720.3 12542037.6 16991226.2 10728205.7 18224867.3 30646380.4 25460197.8 35292892.4 19424407.3 273.9547_121 C11510 246-Trichloroanisole M+ACN+Na Multiple InChIKey=WCVOGSZTONGSQY-UHFFFAOYSA-N 273.9547 121 4 273.9547_296.3 5227269.8 8931336.2 8754438.5 9005136.1 6695413.4 5284234.3 6743297.2 8026973.9 5913638.1 6373525.4 6384423.8 7180715.7 6357560.6 6613057.8 6626139.2 5975375.3 6861680.6 6223318.1 6911942.8 6072511.4 7097056.4 6039303.2 4958732.2 6845852.6 5911350.5 8965167.5 8227462.3 5168321.2 6060546 5687932.9 8039673.7 6124775.9 7890565.8 8162865.3 4784691 8367688.9 7943536 7930459.6 8103835.4 6608294.5 7645940.2 6541272 7362564.3 5202238.5 6264220.2 8221702.1 8623984.4 8125141.8 9581040.3 9738429.1 8287434.7 6238573.7 4693939.2 4318076.7 7703247.1 7012097.3 8448216.3 8214592.9 6034962.9 6509292.2 6387041.3 6645374.5 6102627.9 7631864.4 5960396.8 6407892.7 6296631.4 6615999.8 6656850.6 5909390.3 7361798.5 7120952.1 8112771.6 8087757.7 5102528.7 5576886.1 7910982.7 7883426.2 8152643 7440215.8 8525555.4 7339995.4 6637344.2 8695702.6 8408043.9 6141136.1 9005331.3 8219164.8 8533244.6 8530109.5 6812468.6 6776297.2 9382120.4 4796923.2 9028405.2 9087448.1 6679149.4 6389189.2 6696823.2 4911240.3 5388369.6 5422746.4 5708373.9 6258469.3 6716003.6 6789774.1 7945374.3 9062318.6 6673579.6 7201900.8 7105515.5 7735113.8 7120587.7 8005545.7 4776566.3 8483662.8 8532468.6 8647843.3 8551161 8278911.6 7495096.9 8195730 7098202.1 7133766.2 8265443.6 8410563.7 8465633.6 8775607.1 9141661.1 8108651.7 8300511.8 8596832.4 7847862.4 7991820.6 8086126.5 5991382.9 7837014.9 9756075.5 7298887.5 7582926.3 6972243.3 8575419.9 7409306.6 6523914.2 7890578.9 6484791.9 4389135.9 5122323.6 4282934.3 4953688.5 4537487.1 10083595.4 6739006.7 9110226.1 6144633.9 7652829.6 7821479.7 6610256.7 5426764 7157963.3 7896715.9 7158853 7145241 8953799.4 6924293.4 5628578.7 7251183.4 8504966.8 7490110.1 6639881 7463290.1 7787113.3 7950566.1 4944966.6 6863932 8813815.1 5784419.7 5568727.1 8336388.7 6402732.1 8725349.6 8679130.9 7090948.1 4799324.3 8353940.3 7544213.6 7413700.3 7207919.8 6891499 6086543.7 8055170.5 8084191.3 7377378 7210489.2 6592944.7 6311057.9 5063933.2 7078663.2 5798144.7 5326545 5666691.5 5627130.1 7279339 4543584.4 4742579.8 7175637.3 5841295.7 6596192.7 7162069.3 6941251.6 7999335.1 6733699.7 4902002.8 7242256.7 7777968 6409718.1 7663233.9 7388083.9 7454811.9 8125467.3 7822686 6382341.2 5391270.3 5592557.7 7468656.6 7053750.9 4122409.4 7454932.3 5861017.2 7381520.5 7422857.7 7492026.7 7644659 7245740.7 11163248.1 8854755.9 6997531.3 8394278.9 8668694.8 7756961.7 7971420.5 6920468 8756776.6 7449310 7522030.6 7273269.8 8520196.1 273.9547_296.3 C11510 246-Trichloroanisole M+ACN+Na Multiple InChIKey=WCVOGSZTONGSQY-UHFFFAOYSA-N 273.9547 296.3 4 273.9547_36.1 7727085.4 8235279.2 6428124.8 3156441.8 9638092.3 5988207 7855247.8 8275574.3 8636105 7897173.1 4135813.7 6368877.4 8070063.2 2033482.5 5917580 1648388 8242643.3 10059275.9 4171990.8 6170400.2 8471706.4 6655509.4 4517085.8 4864325.4 4031335 2374461.1 2076555.6 4241499.4 7551782.4 3058277.6 6705052.2 2767688.5 5414386 5545156.4 5005349.2 3391855.7 8204605.7 7493936.4 6526080.9 7102375.5 407269.2 3248345 5103143.7 246200.4 6809603.3 4309334 5768056.3 7120740.1 2539370.8 1957689.6 0 2775302.6 2351977.6 5834954.2 5384556.7 4721479.1 6209350.7 4575372.1 5976792.2 7407490.1 3364551.5 11312972.7 5535101.7 6407718.4 4375223.1 9527586.3 2141706.4 6627153.9 9697299.9 6129754.6 9148365.3 4529273.2 9372178.9 4301260.9 4974213.7 3296115.2 6028885.4 9570362.6 4659204 10484702.9 2674317 8297141.4 11310343.6 2423062.1 2937677.3 4519304.9 2595909.5 7759660.1 4780202 5174504.8 3135400.2 2352836.9 2553684.4 3154764.9 4607577.9 2768108.2 2177246.7 2147689.1 6146879.8 5548146.7 5189249.3 6102834.1 5236364.7 8339793.4 11712486.7 6235344.4 9588410.3 3158665.2 2829090 3847791.5 5336677.2 6635290.4 9378496.5 11603399.5 3134413.8 7316327 6045295.5 954195.9 2549633.6 6167739.3 3033843 2926674.2 3994925.2 1957114.1 5989955 4700118.1 7096260.4 3804011.8 3526785.1 4302718.2 2252167 2189123.1 4811192.3 2669294.5 5144027.2 1921376.9 5306843.6 3368114.8 3100740 3323591.1 2513466.8 7252220.8 3748760.3 1965147.6 3869362.6 6379884.8 2568580.2 2574972.7 3915921.7 995352.1 1578189.2 995767.9 4172729 5010554.2 2610606.4 8064296.9 2317924.5 6894854.5 6651851.4 3242360.6 3237822.1 1646632.9 2828627.4 9627899 4136400.2 1875363.4 5802181.2 4363636.7 3740179.1 2805215 6442530.4 4880717.9 5635487.6 2850435.6 2069777.2 8842386.1 4971510.9 7387993 6368765.7 8473414 7181010.1 4844514.8 10296082.2 5599117 3010040.5 8004843.3 7117092.7 3676720.8 4282242.5 5877498.2 5420928 5906127.6 6056276.3 4047975.6 5121600.1 11356809.5 1004436.8 6290633.4 1187211.5 3886354.2 3173660.3 3548638.9 8101262.2 2672725.7 8944096.6 3197709.7 10993909.2 8689907.1 4312022.4 5224314.5 4695500.3 12724536.3 1943155.7 3856088.2 6050025.5 2160686.2 6216147.6 3521920.6 2128790.7 6862737.8 2825110.9 8740887.1 1351071.5 5815071.8 4943210.2 5322743 3146564.6 6648226 8375611.2 5023752.7 3774675.6 2864312.3 4010695.7 9549170.1 4949339 5635641.9 6210042.7 4091046.7 6462689.1 5620616.6 3178207.9 4509977.3 1395634.4 2006614.3 2978697.2 3360331.9 2417376.5 273.9547_36.1 C11510 246-Trichloroanisole M+ACN+Na Multiple InChIKey=WCVOGSZTONGSQY-UHFFFAOYSA-N 273.9547 36.1 4 273.9625_60.9 1718741.6 1236166.8 3038129.2 3606757.8 4639392.3 2199073 0 4558529.5 3305649.4 4790074.6 5697950.7 1600659 4445824.2 2756041.3 2960520.3 3527609.9 4456089.4 8108088.2 7074092.5 3794153.7 1044317.6 2030781 6683456.5 8403704.1 3694028 3603225.4 3187774.8 3027040.9 0 5415315.8 6385959.7 5449337 5512692.6 1665902.8 4330900.7 3912216.4 5284836.6 0 3052051 5955807.8 1979303 3481712 2889379.3 2269576.5 2594397.5 3618455 2804468 2723265.4 3451864.9 2556418.2 0 0 0 3158343.9 6149192.3 5432500.8 3074086.5 2516987.2 4243326.3 6533028.7 5096509.6 6434562.5 3363647.6 5041029.9 6314626.3 4238078.2 3012467.2 1505840.6 3608094.3 5612305.7 10096232.3 1326361.7 0 1892419.5 1964105.6 0 2764477.6 4199361.2 5789588.6 3717197.5 4417336.3 2968992.8 3521262 1650871 4085747.2 3050400.4 2081703.2 4784892.1 3913564.5 4450924 4023117.9 4841572.2 3693260.5 1996659.9 3161026.8 3211401.3 1169915.7 2487260.6 3520983.9 1799638.1 1542072.8 2578027.6 3380802.3 5450568.5 1261804.9 3520044.9 4851749.9 3874448.6 4137570.6 3887033.8 9367901.9 4425647.5 3215018.6 0 6401789.6 1966785.3 5694233 6147566.2 3037421.6 3472052 3417456.5 7257207.8 5009075.4 2154034.1 4083873.7 2206970.5 0 3950835.1 4483332.6 4161582.6 2887929.3 3164590.5 5977132.2 4651728.1 2716190.5 3497009.4 4143712.6 0 1994526.2 1050842.5 4052558 6202459.7 4767507.9 1521454.7 6125306.4 3167164.4 2354485.1 2171092.3 0 2440341.8 1956321.4 912613.8 2581794.3 4624891.7 2016692 3518566.3 2455879.4 5176597.5 3771405 2766085.4 3458255.3 4300020.5 4647897.1 3956319.6 7927157.9 1003683.2 476200.1 1634040.3 5017626.3 0 1710151.8 3433934.7 3519617.7 3146530.6 3561109.5 6410216 7135622.6 2980494.7 1931271.9 4432415.9 0 2515978.4 2576597 2979133.2 5754008.6 5543505.3 4756312.6 4029909.4 3939499.3 2741545.2 5542588.3 4537523.7 5512461.2 7523408.8 4238364.4 0 3298268.9 0 4455408.4 2571393.4 3156494.8 2195340.7 8112272 6067802 2727891 4404477.6 2125389.5 6812759.1 3920479.5 5986215.4 2727539.4 3970458.6 3855256.2 3723357.1 5754850.6 4241910.6 3767914.9 4239281.6 2051121.1 1807502.3 4746526.9 1669603.2 2623570.2 5966674.2 6284703.5 3227348.3 6260210.9 6476582.2 1839888.4 5886989.3 3639260.8 2429262.1 264868.5 2129676.6 0 2750363.5 1242736.2 5839488.7 4132714.7 3027243.4 3521830.1 4577390.7 3286756 3590117.3 3635910.4 3049237.3 2180525.1 273.9625_60.9 C03918;C04625;C07095 24-Dichloro-ciscis-muconate;24-Dichloro-25-dihydro-5-oxofuran-2-acetate;35-Dichloro-25-dihydro-2-oxofuran-5-acetate;25-Dichloro-ciscis-muconate M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple NA;NA;NA 273.9625 60.9 4;4;4 274.0274_65.3 3895842.7 3918728.6 2308498 2155526.4 2012293.2 3388972.5 0 3072085.9 3944302.7 3403362.3 0 5023850.4 3326255.5 0 2127597.4 3113959.9 3038439.7 3576880.9 2159852.2 4125384.5 3533455.9 2053892.5 2520925.1 1269972.9 6956688.1 1761509.8 1621043.8 3720402 3799481.9 3131201.7 2999875.7 3533407.6 2282220.4 3160165.4 0 2516794.4 2561489 4249768.3 0 4266161.8 4189393.6 4074003 2373597.5 4138486 3588114.4 3307210.5 777808.7 1761836.4 1758359.3 3189020.5 4441448.9 3321244.3 6086373.4 1642110.6 0 2969248.4 2716080.6 3835830.8 0 2895345.8 4656142 3716107 8170346.7 1859699.6 3449887.6 3259519.7 2801817.2 2303880.7 2735040.2 4320423.2 2782886 2473832.5 5099763 2810800.7 1371510.1 0 2848286.9 3687098.4 3948030.3 2884038.8 3399162.2 2199386.9 3933688.4 0 2982711.2 3630178.1 2590789.3 2959767.7 3858244 2198766.6 2903615.7 3653105 2626849.8 2270805.5 2566826.3 2623087.4 2257492.5 4383894.6 1844253.8 2913876.6 3034254.4 1654799.4 2171903.7 3350582.7 3782002.7 3343779.7 3718612.5 4428848.1 2032486.6 2245020.7 0 2157419.4 4865282.2 0 4084606.7 3569714.8 6982473.4 0 2564529.2 891601.3 3084568.6 3477192.5 3646319.5 2523374.1 2550615.4 4079473.7 0 4603284.9 1976440.5 2069039.9 2447486.6 3197844 4596645.1 3340665.7 3439190.2 1834169 2198291 0 2007209.1 2757862.7 3745351.3 3128833.6 2559132.4 4484674.9 3596091.8 2515543.7 2732360.5 2436531.4 0 2567270.7 1767847.1 2222702.3 1782562.4 1463107.6 1386180.4 3331961 5089352.1 3211315.9 2644355 2284265.5 3120116.5 2205402.5 3067639.7 3581685.8 0 3009666.9 0 2366887.5 6239240.4 2933861.6 2835771.6 3140459.8 3050206.2 3131642.1 3276589.9 4847281.6 2721539.1 0 1664474.8 3506533.3 4599519.4 0 4886233 4683314.6 3253073.2 4362083.5 4037513.9 2267232.9 2334352.9 1854196.2 2667262.5 3601397.5 2008146.9 5075198.5 5719402.7 2828454 2396526.5 0 3054913.6 2550534.4 1968078.4 3516865.5 2573166.5 3146100.5 2829170.1 2981512.3 4043178.9 4940234.3 2450817.3 3913510.5 4155902.2 0 6049805.3 4824968.4 3364038 2191471.7 3076715.9 3480279.4 1730424.4 3531309.4 1589198.9 3756001.9 1852796.3 6713106.8 3156428.2 4741645.7 2167263 3049759.8 1993582.3 3506964.2 3563774.4 0 1409181 0 0 1615613.5 3341975.1 4321260.8 2475943.6 3350121.8 3896169.7 3547234.8 1651689.2 2823877.7 2085570.2 2737816.2 2963801.8 274.0274_65.3 C03028;C04796;C04797;C13740;C13741;C17758;C18735 Thiamin triphosphate;Thiamine triphosphate;4-(L-Alanin-3-yl)-2-hydroxy-ciscis-muconate 6-semialdehyde;5-(L-Alanin-3-yl)-2-hydroxy-ciscis-muconate 6-semialdehyde;alphabeta-Methylene ATP;betagamma-Methylene ATP;AMP-PCP;45-seco-Dopa;Fluxofenim M+ACN+2H;M+2Na-H;M+2Na-H;M+ACN+2H;M+ACN+2H;M+2Na-H;M+H-2H2O Multiple InChIKey=IWLROWZYZPNOFC-UHFFFAOYSA-O;NA;NA;NA;NA;NA;NA 274.0274 65.3 4;4;4;4;4;4;4 274.0593_69.6 0 0 0 0 0 1373635 0 1168724.7 0 0 0 0 0 0 343620.9 0 0 0 0 0 0 0 0 0 0 0 0 3154715.6 0 0 0 1970025.5 0 0 0 0 0 0 0 0 0 3235270 184624.9 0 0 2065695.7 0 0 0 0 0 0 0 0 0 0 0 2342621.5 0 0 0 0 0 0 0 1899310.2 813441.4 749486.9 0 0 0 604636.4 0 1817413.1 0 0 0 0 0 0 0 381147.1 2507342.4 515765.3 0 3337685.1 0 1374435.1 1711346.4 3855706.4 438456.6 0 4121507.8 1811563.7 361279.6 236015.7 1698201.3 0 0 0 0 0 0 0 0 0 0 0 0 1600539.4 0 562098.3 0 0 0 0 0 0 0 561512.2 0 0 0 0 0 0 0 0 0 2636543.1 0 0 0 0 0 0 477754.3 0 561323.5 0 658105.9 0 0 0 0 457713.7 0 0 0 0 0 0 2105599.3 0 2135339.6 491663.2 4482393.7 0 2655008.8 0 0 2022044.5 0 0 0 1213012.3 0 0 0 0 0 750611.8 0 0 0 0 0 0 75649.7 544229.4 0 692038.4 0 4358413.1 1476169.3 1220855.9 0 924081.2 565694 599242.4 1613875 2272995.7 814612.4 2149162.7 0 0 0 0 0 0 0 0 541156.8 2544575.3 449339.4 548002.9 1511189.4 2573161.5 1268547.9 0 0 0 2608105.5 0 0 1293898.8 517950.6 0 1123265.5 1040203.8 2323263.8 0 0 0 0 544496.5 0 0 451392.6 320935.1 1659510.8 5293980.8 1059645.1 0 0 1022157.5 2695364.2 2102238.6 0 690399.8 0 1720669.9 3056478.1 0 0 0 0 274.0593_69.6 C06889;C11916;C11921;C12444;C13668;C19464 Ceftazidime;dTDP-L-mycarose;dTDP-beta-L-mycarose;dTDP-26-dideoxy-3-C-methyl-beta-L-ribo-hexose;dTDP-L-oleandrose;dTDP-D-mycarose;CNQX;6-Cyano-7-nitroquinoxaline-23-dione;15-Naphthalene diisocyanate M+2H;M+2H;M+2H;M+2H;M+ACN+H;M+ACN+Na Multiple InChIKey=ORFOPKXBNMVMKC-DWVKKRMSSA-N;NA;NA;NA;NA;NA 274.0593 69.6 4;4;4;4;4;4 274.0711_69.5 0 0 0 0 0 584770.9 0 0 317874 62862.7 0 0 0 0 64904.1 0 1781033.2 0 486479.7 0 1826259.6 119657.1 1576003.3 0 0 0 0 0 851135.7 0 1702530.7 0 0 457552.3 0 0 0 0 0 0 0 0 0 0 0 13979.3 1601118.1 270943.9 0 0 0 0 0 0 0 438115 234495.2 399504.2 0 0 0 0 397105.1 0 1208187.4 0 2379644.3 0 321420.5 0 0 0 3001352.5 442578.3 0 0 0 0 0 368758.2 0 0 0 0 0 0 0 0 0 0 383602.3 0 0 228194.2 0 584266.6 0 0 0 0 0 0 0 0 1406949.3 0 0 119984.9 195436.5 0 0 0 0 0 0 0 0 0 0 1108503.3 0 0 0 0 0 0 0 1360243.5 0 0 0 0 0 22126 1767753.4 0 0 0 0 0 0 0 0 0 0 89650 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 801286.8 0 540446.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148432.5 0 0 0 0 0 0 0 0 0 0 0 274.0711_69.5 C07949;C10678;C11277 Tolcapone;Flindersiamine;Adefovir;PMEA;9-(2-Phosphonylmethoxyethyl)adenine M+H;M+H;M+H Multiple InChIKey=MIQPIUSUKVNLNT-UHFFFAOYSA-N;NA;NA 274.0711 69.5 3;3;3 274.0859_66.1 0 6963887.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6527965.2 0 0 0 0 0 0 0 0 0 2843145.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10764028.1 17044483.2 0 0 0 0 434743.6 0 0 0 0 0 0 0 0 0 593635.8 523871.3 0 0 0 472364.7 0 0 0 0 2662960.8 0 0 0 0 4430563.9 0 494518 0 0 0 0 0 796222.6 0 0 1445660.9 550041.6 0 0 512487 0 0 2510225.5 9237073.2 0 0 0 0 0 0 57589.6 0 5653884.2 0 0 0 0 0 0 0 0 0 56892.8 0 0 0 0 0 5054919.3 0 0 0 261661.2 49977.3 0 0 0 0 0 0 0 72336.6 0 0 0 0 0 0 0 0 0 8694834.1 2951963.9 0 0 1970148.2 0 0 1007670.9 0 0 1289782 0 3550584.7 1202571.7 0 0 0 0 963540.6 0 0 0 0 0 0 0 0 0 0 0 1958497 0 0 0 0 0 1679880.6 0 0 1076248.5 896019.5 983955.5 1187686.1 0 1009929.7 1047066.4 0 0 0 0 7538073.7 2423203.9 0 0 0 0 0 0 0 0 428203.9 0 0 0 4411019.2 0 0 577660.2 0 0 490731.5 0 693113.2 0 0 0 1458678.1 1951900.1 0 0 0 3135965.5 0 3329277.5 496387.4 0 0 617050.6 0 0 0 0 0 0 658134.3 0 0 17824266.2 0 274.0859_66.1 C19271;C19471 6-Nitrochrysene;7-Nitrobenzaanthracene M+H;M+H Multiple NA;NA 274.0859 66.1 3;3 274.0915_102.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209138.8 0 1207478.1 0 0 0 0 658990.4 0 0 0 0 859850.8 740088.1 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 1414393.4 0 0 0 0 0 0 0 0 487282.7 829615.3 589715.1 0 0 0 0 0 0 665318.7 0 0 0 0 0 0 0 1164457.6 639678 0 0 1012807.5 0 0 0 0 0 0 0 347482.2 0 625039.4 0 370315.9 0 0 0 0 988409.8 1043692.6 845379.3 0 477208.9 0 1066766.2 1117157.7 0 669861.5 977017 0 0 0 448174.6 457847.5 0 450272.9 381917.7 1155034.1 0 0 425256.7 0 0 659839.1 0 613091.6 0 0 0 0 0 0 331741 0 0 0 0 0 0 0 955546.4 590515 0 0 185824.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 975585.6 0 0 0 0 0 0 0 0 778985.1 1969660.9 0 0 558988.7 0 0 0 0 872163.3 0 0 0 0 604409.6 0 0 0 0 0 0 0 0 0 923040.6 738263 632966.5 827678.5 0 575761.3 0 0 0 0 893572.7 2161157.3 1235944.2 287956.3 441812.8 320671.3 0 526324.1 0 0 0 718550.1 652506.7 0 0 339831.1 368647.9 565559 0 0 872770.5 0 0 0 419464.5 0 0 0 761818.7 0 0 0 0 0 274.0915_102.7 C10849 Brugine M+H Unique NA 274.0915 102.7 3 274.1836_26.4 9579202.1 7321533.1 5050297.1 4854282.1 12378275.7 19014491.7 15270871.4 10358277.2 18161725.7 47579228.1 18449467.1 15318535.9 13702511.7 8808023.3 18261683.6 14096916.3 11836682 16725942.4 21770511.8 19896317.5 29988920.2 33867888.9 13804622.5 13010515.1 14208327.2 3740742.6 6890654.3 17201438.2 29335108.1 18253853.1 15693555.9 9751246.3 13852516 23374511.9 9587960.6 12060729.5 17341139.1 14392925.8 6409812.5 20839798 10628634.4 18826010.4 21667053.2 19117771.9 41153660.9 19097815.6 15140319.4 5952460.9 5543535 4175278.4 5516391.4 7039573.2 3061549.7 7270855.6 16742464.8 14987385.7 16526964.4 19840017.2 14832270.7 10217272.9 9875309.9 13832455 14075108.6 14382274 11336014.4 26091335.1 7306450.1 14577791.3 19106509.7 47377490.6 11752165.1 28728594.6 23743645.2 27761807.2 6911600.1 4836660.8 18275982.7 22326172.2 11792988.5 17787154.8 13451653.7 13413887.2 8191295.4 9818811 22482581 7128094.1 25718216.3 8283755.3 12905809.5 33170884.7 7744082.2 13586144 7241280.1 20399356.4 10856232.1 13269129.7 23651617.3 4882255.5 5098385 8926174.8 5790494.3 1361601.7 3223588.3 13041521.3 29016896.6 23796635.9 21087453 12262276.9 30401293.2 24229014.8 20178564.5 6290181.3 26998979.3 6849911.3 25637102.3 23433882.6 19890525.2 11434102.6 14867465 19338360.2 5419879 21848558 15314424.1 3721358.2 24653466.6 29182200.6 10604429.5 10480543.4 17322753.3 21087799 8675798.6 27825849.3 15435406.7 9094544.2 9300137.4 20485668.8 14754128.9 0 15263977.3 31512064.9 12260960.6 32373400.7 5944078.3 5877733.7 14943896.8 22745012.3 4364825.4 5513664.8 5813016.2 5683309.4 3259182.5 0 9234077.2 7182801.9 21169184.5 7221380.7 16730183.6 9338643 8871506.8 16192530.5 14707870.7 14240095.8 14539167.7 26577604.7 22496370.2 30719521.8 28210201.2 27596878.8 12651622.2 13762612.2 21571477.7 18068026.4 10234451.1 2907633.2 1747739.6 10945576.1 17209032.9 14456506.4 36272364.1 16222367.4 17119008.7 26562346.3 24039598.3 16623245.6 18628533.8 15181208.6 31609252.9 12967580.4 25990048.8 11926488.1 8166192 10675406.4 16466244.5 26026972.4 31003736.5 14328304.3 4107677.4 5621481.8 5097185.3 2750586.9 2313917.3 2198074.3 24313675.9 14667682.4 15434166.7 27303628 21533040 13091267.6 18187634.9 16096463.1 9433012.3 13948037 26305070.8 10583888.4 21263253.8 26214236.1 30407159.4 26331398.9 13573386.4 19158490.8 24567200.6 21656497.3 5431078.7 299830.2 12790611.2 13751286 20631331.7 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976849.4 1243798.9 1349600.3 1728764.1 3025668.8 2132593.1 1121556.1 969049.5 2379086.4 1218622.2 691133.9 1348864.5 2090401.6 402102.2 1272040.2 1001915.2 1828819 2405236.4 1569135.7 1678949.6 1191635.7 2443117.8 2231433.2 1174474.2 2471598.6 1562193.8 1541266.7 1735298.8 2384391.8 1603496.3 1993170.9 1836528.3 1186427.9 1667546.7 2813483.6 1054963.6 0 1033468.5 1424072.2 1021380.5 1401060.7 1401771 1082385.1 1251236.9 1518989.1 454646.2 1089204.7 1290764.5 1385555 1578274.8 1913101.1 1444110.7 1001081.5 2381161.6 1675450.8 1690142.3 1014264.3 1712765.5 2159738.7 3361019 1549066.4 1196485.2 2417633.2 1807420.2 2457212 1812773.7 2703633.3 655140.1 1078551.4 2214881.6 1213555.2 2018535.9 1301775.3 1749033.2 1998542.1 2180838.6 1523895.9 1418688.9 0 2614264.3 1505852.1 1426806.2 3326585 1360949.2 3472167.8 1413888.4 1973802.1 1847072.2 1825484.6 1698083.7 1251302.7 1712540.2 1766041.8 1397344.6 1766530.4 1421261.4 1664534.4 1766985.8 1105820.2 2031755 1635021.5 1215446.5 1507733.1 1194432.3 1259380.7 1022725.4 1290081 3050213.1 1371579.3 1722209.2 2165515.5 1395468.1 0 1427372.8 1358809.6 1648024 0 1643787.2 1342717.6 1539832 959882.4 0 1143828.1 1732564.6 1535144.4 1918284 1371740.2 1299801.1 1594188.7 1972348.8 2724698 4471524.8 0 1260123.8 1189830.7 464321.6 1193031.1 1259018.2 1959569.4 1248181.5 1046793.5 1935635.2 1525240.7 2352508.7 1669170.9 1523201.8 1392775.1 1191645.5 1236797.5 1720705.1 1148836.6 889305.3 872963.1 1372966 1213904.2 1907323.3 1642042.7 3351182.9 949098.5 1684045.1 1659125.7 2362157.9 1761198.9 1863537.2 899157.3 1412772.2 0 1456923.6 1357249.6 1650694.5 2129092.5 1588952.8 1688640.5 1369167 1754583.3 3765189 1214434.7 1275092.7 2339459.6 1679789.5 3056906 0 1789166.2 1054253 1085784.5 2379194.2 1279645.1 4026063.6 1753538 0 1657089.9 861885.8 1865529.3 1269825.7 2307626 2127396.7 1261178.9 1452236.2 962462.4 2516847.4 1642884.5 1705015.6 1838950.5 1945636.1 1263811.4 1587122.2 1192043.5 1507137.7 2901073 1089285.5 2570562.2 977836.4 995164.3 1810734.1 1624738.2 2693384.4 1785976.3 2272344 0 2322487.3 1263380.9 1151718.8 1378944.8 1573795.4 1843637.9 1337434.9 1116560.6 987987.7 1351213.5 739809.8 1437237 274.9756_68.8 - - - - - 274.9756 68.8 4 275.0588_68.3 1128342.6 2769864 1415798.6 1407176.6 882098.5 2058166.8 1813805.2 2550520.1 769742.9 1162948.6 1350397 597705.3 1123797.5 1221175.8 2115557.7 1006492.7 1449574.7 1193828 1028492.3 3488536.8 3954147.8 2279317.8 1409549.5 1067506.5 1839571.7 1552787.1 2048948.8 1159732.9 3920678.7 1699736.5 2088400.4 3638470.5 0 1152236.8 2147143 0 1998795.7 1844317.6 3090725.2 1352889.5 3084685.5 925654 2451788.2 2749070.4 1410353.9 2853488.8 2783337.5 2012147 1862665.4 1234721.5 5225707.4 5035878 3188589.6 2226311.1 891168.8 1573260.5 1586533.7 2181910.8 1937863.5 3049914.7 6658699.3 2418344.6 2183723.6 1217566.7 2663457.1 1949304.7 3304692.3 1072701.4 1330315.6 2148647.1 2033446.4 1291410.5 1949988.4 2147339.3 1924786.2 2404231.8 1117290.3 2420586.3 2412623.1 2015593.1 2377154.1 2099813 1570464.4 1125789 1392826.4 2559377 1295714.5 1091214.9 4726276.6 670944.4 1726457.4 1503306.8 1479668.5 1409675 1222008.3 2514078.2 1384825.9 1465509.1 1243990 1949858 4150389.8 1636279.5 1421192.6 1410302.9 2152446.6 1731094.7 2517816.6 1692250.9 1738080.8 2581057.4 2256610.9 2181306.9 2331294.3 2016624.6 2036822.1 937934.3 1196436.6 991311.8 1056691 1431678.8 1623492.8 1969261.8 2447824.7 2257237.4 1681069.3 1448394.6 7048973.7 2079732.4 1219967.7 1745736.1 1066935 1042091.5 0 1757060.1 973513.7 1742959.2 1173667.6 0 3693652 1507661.1 2087836.6 1395576.1 1966507.2 1679385 1578222.9 2372783.9 2712827.3 2612530.7 4897186.7 4833696.1 1149423.7 0 1690382.2 954589.2 3294188 681920.1 1977512.3 4668818 1267838.8 1862578.5 1538627.4 1902378.6 2328345.5 1641432 1179726.1 1606689.7 2034983 4425629.2 2029863.8 3081174 1267120.5 1154972.2 1037388.9 2766726 547760.9 2266526.5 1950960.5 1798341.9 2338948.9 1974563 4058980.8 723162.4 2590489.8 1933319.3 4130558.5 2489901.7 728462.8 928675.3 799351.6 1487319.9 2109222 2850186.3 1857129 1666714 1061771.9 1047966.8 1834759 1458995.1 1847299.3 3628143.6 2185049.5 1040077 2027946.4 2491451.2 1645104.2 1725971.2 2639977 4492631.5 2808875.8 749914 2164280.3 2362507.2 1702684.8 3655507 2092738.9 2041936.1 1466329.6 1656664.8 950614.2 1786167.4 1756260.8 3043969.5 2254487.1 1805837.3 2672823.4 5052264.3 2179280.3 2209744 2138503.3 1587149.1 1704081.4 1651150.9 847675.4 4914714.1 0 1120263.7 831327.6 1430397.9 252446.1 2429217.8 1534163.6 2463878.5 1449966.5 574316.8 1436232.5 2631078.2 739460.1 275.0588_68.3 - - - - - 275.0588 68.3 4 275.1348_69.6 763271.1 0 0 0 0 0 0 409260.3 3774277.9 0 0 1520224.7 0 0 1531022 0 0 772942 0 0 874569.6 0 0 0 2025900.9 0 0 0 0 0 0 363295.9 0 987949.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 862171.6 456595.2 560444.6 955308.8 0 4067043.9 851532.6 1104567 315824.3 1069298.6 573039 704150.9 0 1344026.9 605104.3 0 0 0 617107.3 0 0 0 0 587822.8 1344627.1 540750.8 850669.6 995446.5 0 0 596727.6 0 231800.4 0 0 0 0 0 0 0 1357046.2 0 0 0 0 0 0 0 0 0 0 0 0 0 743082.1 691330 0 702126.1 482210.6 0 0 0 0 0 0 0 0 0 0 0 0 735151.1 0 0 0 0 0 0 552823.9 4032762.6 0 0 0 0 0 646940.7 0 0 0 0 675062.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 749680.5 0 0 0 0 0 0 0 0 0 0 684818.8 0 3262012.9 0 0 0 0 0 497013.6 0 0 0 0 0 0 0 0 535139.9 0 0 0 0 0 0 0 0 0 780276.6 0 0 703604.5 0 0 895041.4 813277.5 0 394488 956640.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 616310.5 0 0 0 0 0 0 0 0 0 275.1348_69.6 C03296 N2-Succinyl-L-arginine;(2S)-2-(3-Carboxypropanoylamino)-5-(diaminomethylideneamino)pentanoic acid M+H Unique NA 275.1348 69.6 3 275.1488_278 2082184 1328097.3 796276 1039211 875657.5 935942.9 901697.9 1257245.1 792054.8 1028498.4 1158726.4 775907.9 1282987 992121.9 634508.2 633730.6 698559.4 955166.2 845551.5 979552 817999.7 825574.4 947328.9 1025933.2 894649.5 974802.4 1117544.4 820185.3 1019758.1 684125.9 1058530.2 671936.7 1135414.1 897053.7 868648.4 602059 1130674.1 1052126 1139568.1 968580.6 1018793.5 907133.8 934156.3 710170.9 668108.6 782950.1 876539.8 724932.2 1113583.8 1402864.5 897823.3 0 1849108.3 1278179.6 718980.7 591274.2 1442503.1 613676.6 791835.9 973034.5 925603.8 776074.6 849313.3 1087118.4 876280.7 803260.9 855574.4 766544 1114181.8 927510.5 880254.5 740572 1133869.1 833208.4 1298757.6 1275998.6 847556.7 783563.9 1082984.5 848087.3 928374 787429.8 811682.6 787440.7 900411.1 779247.1 946411.3 1093306.2 804037.2 783871.1 1282322.9 1021444.5 919918.6 938706.3 1260698.1 1155514.6 720442.4 1258086.3 835433.8 548345.8 535220.8 1536578.8 963120.8 843387.1 550162.7 451390.2 725626.5 1113976.2 655514.1 1291202.6 1132752.8 877304 1209706.2 996217.4 1190759.1 746048.7 958401.1 950220.8 817919.5 1040120.2 1059931.7 732929.1 888177.9 1315822.2 737765.1 1125177.2 912175.6 1035613.8 1391426.5 1187546.5 1050183.7 815084.7 1144295 893491 1095039.9 650588.4 859191.5 941888.2 1364561.7 694026.8 735149.8 958642 1203210 856287.4 926377.6 914649.8 758528.8 994755.9 1570902.9 1085724.9 987699.8 1474264.8 886293.4 874305 701336.5 975368.9 710212 958244.9 1322130.6 876138 929094.9 895488.1 539623 1026056 784040.9 786376.7 975803.5 800811.7 612801 805065.2 631459.2 705318.8 935934.2 1653742 767326.9 805271.5 1278938 1145221.9 1117795.6 751953 970741.5 1154116.7 1179947.5 832758.5 942349.3 1452438.1 1106550.5 1342261.3 1042156 1150256.3 1279479.9 1213898.7 1091174.1 861398 959520.1 758737.5 1052202.9 1104489.7 645186.6 860984.5 885798.2 801147.6 802237.6 0 842886.6 1098725.1 748034.4 863246.6 800228.2 796732.7 1395072.4 1015151.4 704389.5 962434.2 814255.4 1190956.9 678487.9 872266.7 1054154.3 951401.6 949511.6 1012726.5 1834033.4 1444233.8 500259 1422553.9 729270.5 1094680.5 1113594.1 999212.1 933800.2 1048215.3 1106285 1090916.8 1218722.8 1184432.9 926310.5 1435037.5 0 1015013.2 832644.5 1215013.2 915974.8 942424.7 1125047.2 914306.5 1073703.8 275.1488_278 C02918;C07400;C10926;C15522;C18432 1-Methylnicotinamide;N(1)-Methylnicotinamide;Pralidoxime;Hexazinone;4a-Hydroxytetrahydrobiopterin;4a-Hydroxy-5648-tetrahydrobiopterin;(6R)-6-(L-erythro-12-Dihydroxypropyl)-5678-tetrahydro-4a-hydroxypterin;Isouron 2M+H;2M+H;M+Na;M+NH4;M+ACN+Na Multiple InChIKey=LDHMAVIPBRSVRG-UHFFFAOYSA-O;InChIKey=JBKPUQTUERUYQE-UHFFFAOYSA-O;NA;InChIKey=KJKIEFUPAPPGBC-UHFFFAOYSA-N;NA 275.1488 278 4;4;4;4;4 275.1869_25.9 1928122.6 0 0 0 1400540.8 1848785.8 1806308.2 2047819.4 1927305.4 4811788.2 1817718.2 2360050 850136.3 1241418.2 2626131 1789955.7 831970.2 1368825.3 3290544.8 3196079.5 4236049.3 4399216.9 1524811.7 2834923.8 1699812.4 0 0 1730395.6 3807970 2909047 1837018.8 1658124.6 1967336.8 3998141.4 559088.7 2145345.6 2414307 1937503.6 605772.1 2424194.6 0 2418796.8 3643577.7 2308124.2 5655281.4 1942984.6 2168819.5 0 0 0 0 0 0 0 1110891.8 4666218.2 2063852.9 1906940.2 1432892.6 0 0 0 1518922.1 1721397.5 0 2335037.9 0 1061310.2 2157077.8 5036554.7 0 2558562.4 1826070.2 3160412.1 0 0 1203640.1 1879169.8 1305996.8 2001158.5 3385454.4 1364699.4 4431026.5 1414916.3 1528553.2 0 2568805 0 666377.7 3392124.9 0 0 0 2576812.7 4196289.9 3217402.3 1637975.3 0 0 0 0 0 0 910697.3 4291645.7 2863075.7 2733466.4 1712499.4 3575754 3288713.4 3223426.3 0 2222809.1 787483.9 2768528.4 2940850.6 2650809.7 0 1254398.8 1368920.4 590303.5 2080352.6 2018869.2 0 2903993.1 4055454.8 644331.5 4023102.7 2155542.1 2818339.8 2425907.4 2374892.2 3821980.8 1208554.7 716135.2 3094332.7 944619 0 1850054.6 3209698.8 714871.3 4723191.1 0 0 2169040.1 3041255.3 0 0 0 0 0 0 0 0 4005169.6 0 972056.3 1065252.3 1315488.2 1977828.2 2091078.2 1147942.3 1443063.2 3114259.7 2466518.4 3132439.5 4431064.8 3100933 1325955.9 2166394.5 2173535.4 2705871.3 1954036 0 0 0 1714076.5 2002617.7 4410481.7 1490247 1954543.6 3448489.5 2385513.8 2642517.7 2670714.6 1755282.7 5166435.8 0 3175762.9 0 1018127.2 1458619.7 1106579.6 2461672.5 4941041.1 1708100.1 0 0 0 0 0 0 2798781.2 0 1548660.9 2842416.6 0 977710.2 2347191.5 2303764 991799 825289.2 4201939.4 1614517.6 2896104.5 3433685.7 2553189.4 3488506.7 2155383.4 1821355.4 3609474.6 3839819 0 0 625011.9 809483.4 2279873.7 2430671.8 2256660.9 0 4417015.2 0 3347724.7 1833759.2 0 4864322.3 1766832 1190025.2 0 1655047.2 0 1667722.1 1320326.8 0 0 0 2948904 275.1869_25.9 C07142 Tocainide M+2ACN+H Unique InChIKey=BUJAGSGYPOAWEI-UHFFFAOYSA-N 275.1869 25.9 4 275.2007_26.6 0 5671125.9 6797533.3 8661710 2662765.4 0 0 1851917.6 4258733.6 1816354.7 15997890 0 1869007.3 0 1171169.1 89115.6 0 3552713.4 3794330.1 1569932.7 0 1872105.2 0 5083990.3 0 8220145.9 9968158.5 5624232.4 0 15642891.6 0 411187.8 9315089 677718.9 0 7710660 5353553.6 809680.5 847522.3 5532138.2 1501424.9 1181261.3 0 2190420.9 1096008.7 2155677.7 0 2028445.7 5729163.3 8287374.3 5890387.7 6502124.5 12354614.6 8769695.6 4892709.7 0 0 0 3782505.7 1051269 0 8655834.7 0 5899935.8 0 3069603 1851627.5 925732.4 1172342.9 0 10622011.4 738785.4 2184508.7 0 6021744.2 2010909.1 0 0 446301.8 0 3856025.4 2556969.7 0 5796693.3 2666835.4 1636401.6 463862.8 0 1598767.8 3033335 0 6862903 2710683.4 0 0 2133454.5 914200.8 6840275.9 9654292.6 7609944.4 5674937.2 4089804.9 27322627 2113411.9 0 2960202.5 2153146.6 0 0 0 0 3339929.1 3474126.7 3411846.8 6389324.8 0 5036252 5399982.8 0 2642933.1 3237015.4 6573997.5 2469598.4 3923961 2836867.7 0 2101763.7 2570341.8 4480842 2118680.1 0 4121896.9 2544971.8 2253902.7 2249303.2 3926428.7 3037550.5 0 2892271.9 2560678.5 0 0 3552308 0 0 2812622.7 4623366.7 8467133.3 5881105.4 8439653.1 11843449.8 8395379.3 2224471.4 3171564.4 0 0 1484149.8 1747144.1 1272184.1 0 1225412.5 0 5566794.7 2816858.8 9174062.2 0 0 0 8336335.2 1641759.8 0 0 0 6306775.5 6059006.4 4826799.9 7789406 4173964.2 0 1273090.9 4029278 0 968978.5 872784.5 4285033.1 9101645.6 0 0 0 0 7160047.9 1763949.8 1240748.5 2557804.8 0 0 3793032.1 11396257.9 7655664.8 8370140.8 7657747.8 6413851.9 0 0 0 0 3734791.8 1249641.8 0 4150714.9 1097678 1681129.3 2324942.7 1182079.2 0 0 7727957.2 0 0 0 0 0 13535878.8 0 2429068.9 1260421.2 9374993.8 1486047.9 0 2540938.7 0 2528916.8 0 0 0 6675819.1 2001799 2315927.8 6563958.9 287855.8 0 1118106.2 0 9054882 7473193.8 9392520.1 0 275.2007_26.6 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 275.2007 26.6 3;3;3;3 275.2581_17.2 544135.9 5408180 282293.3 0 802130.7 6668169.3 945810.3 1065228 338836.9 334253.6 9526233.7 5034443.5 326633.3 363362.5 2899910.1 390464.3 2427733.2 547100.9 357360.9 321154 383905.2 3215056.3 899020.9 3621571.7 431210.2 374714.9 364021.9 0 4267736.6 0 315350.2 2021380.5 5118561.7 402447.6 5708030.1 4568775.7 5863611 452175.8 415144.2 418064.7 1301235.2 4145404.4 9464897.5 379665.6 323158.4 5094796.6 420275.9 401445 440750.7 913070.4 0 0 0 0 2542322.2 6130424.2 0 0 0 5933383.7 8197408.4 0 4382972.8 4756704.7 4064936.9 0 3217177.6 0 249682.4 0 4632216 67567.9 3541196.9 1425249.9 11254.8 23211.6 0 3297610.3 0 8150252.2 2858809.5 4633600.2 2252430 0 0 3571610.1 0 1876960.8 5472598 1809346.7 4148258.2 4938204.7 6569490 0 0 271729.9 1213802.7 0 0 3335317.2 2612960.8 527558.2 660055.7 679360.9 744064.2 669977.4 522239.2 1139842 2162770.5 1780892.2 718951.3 3052165.1 481882.9 414119.8 4959848.2 840438.9 5371557.4 6897830.5 845076.9 1053403.7 1951761.1 8030177.6 507467.3 446928.1 463472.3 1777615.1 519586.2 865854 3499820.7 1817592.7 2246585.3 526825.9 452573.5 1007975.4 3698404.8 1596920 543135.9 514004.2 2760041.9 1268146.7 12912658 1238011.1 702020.1 457950.7 8115271.2 538499.2 467481.6 2124992 0 0 2354646.8 0 5898615.2 2981286.5 862935.3 1227141.4 466017.1 0 0 830329.9 6125192 0 4124244 0 6962947.5 3090716.6 2978439.1 1048859.8 3249280.2 683054.3 920012.4 4088829.5 128612.1 3252346.1 0 0 6415351.9 3609235.6 4876260.4 4082199.3 1693785.2 3567061.1 0 0 29307.6 0 2335917.7 9169232.6 4175052.5 708761.1 0 614444.5 7839699.4 0 1666041 3673860.5 0 0 2264914.4 5237839.4 128663.1 178508.7 180793.6 9245976 4147547.8 475703.8 11185676.9 141053.4 2739451.5 2396311.5 183906.1 710408.1 788376.8 780084.2 981221.3 250840.9 4425258.1 4886601.9 4318640.4 3096413.6 333580.1 8687798.6 371027.8 170909.5 3797219.1 274382.5 4279286.3 741204.1 3090590 837210 2895888.8 1411492.4 2259299.8 3151652.9 2616535.5 1323202.8 714068.9 233555.2 3731633.5 301828.7 5354991.2 316441.4 419994.7 326653.4 166269.6 5326778.5 267808.2 275.2581_17.2 - - - - - 275.2581 17.2 4 275.8526_108 0 0 0 0 0 444523 362609.5 0 0 0 0 386267 380182.6 3000921.9 0 416464.8 450922.7 617444.4 396671.5 373974.5 400597 396766.7 448635.1 0 422614.9 0 0 0 429404.6 536085.8 386326.5 468536.6 472921.4 0 0 388767.7 439585.4 460186.3 367517.3 474862.7 515091.5 480069.7 491363.1 0 379361.3 329218.5 329569.5 0 345923.9 0 0 0 0 0 642677.1 276457 0 1441773.8 463069.9 0 0 0 157491.4 0 0 332044.4 0 0 0 107878.2 0 0 0 0 0 0 0 0 155615.7 0 0 0 0 188671 444226 0 264545.6 0 111326.1 0 403968.8 1152571.9 0 750593.9 1282638.2 200197.4 0 0 0 0 0 0 0 796288.6 306324.8 377716.5 0 0 777128.6 0 0 0 0 227080.9 0 243140.4 647834.6 404230.8 300843.5 512115.5 755597.2 503522 931771.1 0 544922.9 358069.1 0 283357.2 657918.3 135318.1 369313.9 519417.4 0 405061.1 487788.2 750049.7 642523.3 0 746187.8 212266 551398.3 269494.7 235339.6 389911.4 647873.1 0 0 0 0 0 0 0 749362.5 496552.7 746624.6 1704876.7 646508.1 418168.9 273495.7 370779.9 342534.1 641883.6 556308.4 407079.2 993236.9 589397.5 334714.6 371982.4 619260.2 708966 0 448678.2 609659.3 0 5239.3 406255.9 511470.2 0 137402.5 152416.8 0 229305.7 190419.6 309685 81825.9 0 0 432758.7 535120.2 533084.9 247866 512405.7 0 0 452628.7 507643 0 0 0 0 0 0 313949.9 1302895.4 0 0 616681.9 0 364437 1099154.6 0 638259.1 0 0 0 560330.5 0 318510.5 182553.2 0 342663.6 0 0 0 0 0 613234.2 0 252327.7 0 203786.4 0 378457.8 172973.3 0 490144.2 384236.5 326933.8 405915 0 410520.8 438730.1 338937.9 0 0 0 509935.5 275.8526_108 - - - - - 275.8526 108 4 275.8654_61.7 0 2554504.1 6315706.3 6873761.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6157280.2 6400035.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5798357 6203612.8 53159914.9 47892036.7 3982040.7 3515747.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3517712.3 4047941.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1038014.1 0 0 0 0 3596467.5 3011108.3 35920060 42744939.5 4518292.9 3816703.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4306249.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4936899.6 4906257 53398149 37137866.4 3172559.9 3155001.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4183310.1 4026597.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3276111.7 4322398.2 52649015.9 53558097 4382114.9 3952541.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4061577.8 4674017.7 0 0 0 0 0 0 0 2682934.8 0 0 0 0 0 0 0 0 0 0 0 4730356.8 4193637.4 35046168.9 0 275.8654_61.7 C04178 Bromoxynil;35-Dibromo-4-hydroxybenzonitrile M+H Unique NA 275.8654 61.7 3 275.9178_20.2 81207.9 20004790.7 18608 812244.3 542351.7 0 0 0 4778.4 0 6320.9 2713.6 10150.7 0 0 0 107295.4 0 0 0 0 0 0 302944.7 0 36086.9 0 0 0 0 0 32985.3 0 0 0 0 0 0 0 0 0 0 125830.9 0 0 0 208378.8 0 637093.8 0 20367819.1 0 185859 194351.8 122421.6 275339.5 298350.3 300741.3 164824.7 293486 260751.2 260757 197980.7 231480.1 256881.1 236861.2 3786413.9 308710.7 4051120.6 186279 251455.3 215268.7 0 254697.4 187586 0 0 257731.7 245668 252401.1 0 0 2019315.9 208953.8 2280698.2 223721.3 1706336.5 0 176165.6 159947.9 209011.7 236851.3 143356.7 274216.6 254050.3 299225.4 194751.9 0 0 0 0 0 0 278120.6 234469.2 298256.9 286554.9 267386.8 290756.6 300343.4 265971 213400.4 313373.4 196467 260067.6 247557.9 235556.5 1220468 267000.8 278195.2 199832.7 250069.4 279644.8 0 235902 0 310786.8 0 247765.2 209821.5 173239.1 1243418.8 0 289014.7 256950.1 4825894 268910.2 379149.1 270401.9 211610.1 261023.9 216381.3 198281.5 273548.4 261755.5 338324.9 0 5904839.3 0 0 0 0 492722.5 337361.2 0 0 410731.8 362701.5 443279.3 0 0 0 398917.1 342113.8 381561.5 465582.1 349901.1 288169.3 450456.5 372221.4 1859888.8 0 449688.5 0 0 464286.2 1089399.2 0 0 405107.4 0 444805.7 400807.5 386047.6 360675.3 0 429874.3 456659.9 326402.4 1766588.5 455191.5 455362.9 457851.1 1654602.4 416250.8 0 0 458488 0 0 0 0 0 174766 0 159367.7 139725.8 220066.5 158154.3 256454.4 150560.9 182115.1 223522.2 5097825.2 175256.3 2018039.7 878686.5 217220.9 241668.7 130739.1 77414.2 164402.1 215616.5 0 0 175482.8 223353 0 133664.3 0 189504.9 1498760.2 180661.7 200009 506503.5 214485.3 225690 185017.5 0 0 199302.2 0 460733 4715495.3 154642.6 0 283267.8 275.9178_20.2 - - - - - 275.9178 20.2 4 276.0007_116.7 1211750 13848454.6 9516104 11525351.9 1127456 1043456.2 0 314076.8 318125.4 287205.6 1374586.9 293262.4 315368.4 0 977841.9 669097.2 646732 0 0 339827.6 314954.2 1513978.7 291005.8 287297.4 0 13871270.5 10980400.1 904087.9 683378.4 453856.1 319307.9 690099.8 727674.7 578088.9 800620.5 0 2802867.3 1977069 807189.4 380124.6 1508843.4 609712.4 1898487.7 320230.5 550984.2 695747.5 710970.7 1135724.2 7149413.4 589939.7 17073435.5 13356582.7 11570462.4 12181305.9 603924 803180.8 409632.4 253570 170439.2 0 175839.6 460812.9 164977.8 742020.5 1034973.2 379169.5 419837.9 293298.1 1052396 0 175306.9 157884.8 316186.3 168770.9 13119789.4 10500689.8 172509.5 1256011.4 1798853.6 175324.7 1747101.2 625899.9 1732671.4 798560.3 1055103.6 403113 857136.3 500446.5 166024.5 362970.3 164140.1 1326749.7 2844816.5 172694.8 169088.1 1786721.1 540181.6 12350707.4 9752874.3 16587681.9 17509393.3 12943677.2 11417485.3 65370.9 471579.3 1191527.4 1955013.4 2999298.1 815074.8 19060.3 17685.5 1394198.3 1853452.6 285801.9 1849398.1 716614.2 0 0 1000340.8 1770650.4 0 1468266.2 170810.6 12415243.4 0 1721303.1 1591242.2 1627145.4 47879.7 3115543.9 642874.1 458388 69041.7 869002.6 2142044 1020084.4 941591.6 0 596717 523019.2 612667.9 912589.6 781621.2 674650.9 0 2515487.2 13827633.3 7702622.5 12520386.2 7576101.8 6708536.1 2627221.4 2315.6 1507199.7 0 968638.3 0 467981.8 732680.4 0 0 0 0 0 0 0 212947.1 221254.7 2343202.9 61737.7 1089036.4 258327.6 1870431.6 10704557.9 7302364 2125383.7 0 926288.9 2419919.2 305310.7 2617298.4 3108.7 0 526304 1346583.9 698703.4 2228960.6 636822.6 2132154.3 0 3290414.8 4015446.5 405651.9 3193461 3558099.7 641488.3 9390467.1 0 23489388.6 15481005.4 9453329.6 7153441.5 0 0 985490.7 0 145220.3 0 50945.5 260072.2 2067511.2 0 0 291625.8 75737.7 0 0 536124.7 788964.4 2903473.9 167837.5 268260.1 15389582 10898305.5 2016350.8 1379591.5 0 0 816895.1 1529822.7 2055656.6 739072.2 0 180352.7 0 1866118.7 0 197575.7 2523065.8 159501.9 1294552.3 0 321151.5 10764290.8 8448698.2 13552871.6 59843.9 276.0007_116.7 C20422 alpha-D-Ribose 1-methylphosphonate 5-triphosphate M+2ACN+2H Unique NA 276.0007 116.7 4 276.0012_44.8 2607115.3 3994107.4 10377283.9 4680676.5 3703313.1 4590361.2 3009022.5 3733575.7 4357837.2 3540844.2 3224123.3 3539904.9 3413114.4 3314058.2 3210536.7 3312877.5 3717423.6 7180871.1 2835943.7 3534285.1 4694275.5 3889595 2552455.2 4404517.6 2969250 4039556.1 3174229.3 2153607.3 4269530.8 3019728.7 3599256.8 2732494.2 2991293.7 4955585.8 4613253.5 3882148.8 3255998.9 4447830.4 3184629.4 2395279.1 2755638.7 2889216.7 3662773.9 3557093.9 3878997.1 3415957.2 3619063.9 3253977.6 8914077.9 2946313.2 650633.2 998836.3 1464769.9 345449.9 3244469.8 3381723.5 3842270.3 4310534.4 2492322.3 4871173.8 3607330 4834424.5 3605043.9 5365612.8 3884361.4 3734824.5 2028932.8 4714311.2 4321899.5 5037382.3 4320113.9 6258942 4891760 4659590.6 4725325.3 4296645.3 5473512.7 6402759.1 4201590.1 4036483.7 3286996.5 4616466.6 4359964.4 5425047.4 3133895.9 2686769.3 4017980.1 3403260.7 1888829.5 4390226.9 1656365.2 1988636.2 4243016.2 1498247.7 4080288 3060979.3 5024511.8 3431826.4 2604947.7 3014625.1 762253.6 2609755 3248245.7 3612335.6 3716829.6 4429761.1 3855008.5 3766936 3244514.7 3914219.2 3727002 4420355.8 3551994.4 3436766.1 3275142.1 4844558.1 2886605.4 4150468.8 3949550.7 3636159.1 9627387.9 4303430.2 3062725.9 2264029.5 4161186.3 2974949.5 6165462.2 2864988.7 3823197.7 3706735.9 3039446.6 3116533.5 4329386.4 4775576.9 3287816.4 1836578.1 3949906.9 0 3839163.2 2825642.7 3879258.2 3430256.5 3605675.9 5954617.5 2094826.9 5862157.7 2064016.4 2271728 777403.2 0 2886231.2 8238896.4 4237820.9 2984321.7 0 2495833.1 2736834.9 3086711.5 3561544.2 3028189.4 3274276.2 0 2828516.6 3829178.8 3989827.6 4540614.9 3239230.1 3115204.2 3610741.7 2968075.1 3766811.7 3261413 3462729.3 2298352.5 10488712 3092888.5 3207753.7 3286475.1 3685858.5 3277828.5 4563642.8 4273270.9 3304188.5 2770568.5 8231317.7 3504481.2 3543296.5 3208459.6 3763706.1 2677601.2 4062193.9 3586625.2 2721133.7 5786752.7 3428909 3387759 2885969.1 2452355.3 1658702.7 973255.7 2162583.8 1489051.5 4266878.1 6620764 2481406 4587278.2 3240890.6 3999750.6 3626424 5933905.5 4017255.3 2901476.3 1657523.9 3843758.3 2579058.7 3305068.3 3194231.3 3367965.7 5265783.5 3894280.4 3153108.2 3494042.5 2044424.9 2577015.9 4669262.2 5140329.1 4338112 3430658.6 3269235.5 3576805.9 2838839 3472754.5 3580152.3 3245584.3 0 3427757.4 3107618.3 2172103.5 3427900.5 3083835.6 5058159.6 0 3502996.6 6800999 9349566 4239412 3147932.9 276.0012_44.8 C20422 alpha-D-Ribose 1-methylphosphonate 5-triphosphate M+2ACN+2H Unique NA 276.0012 44.8 4 276.0429_60.7 4193469.5 3010770.2 3513071.8 3782937.3 2290648.1 3725979.8 3026423.1 3288493.3 4224036.8 3989583.8 2200548.3 3206976.7 2965255.1 3001777.6 2609294.2 2161619.6 3113115 3995641 4335974.6 3231986.2 5047266.8 6127235.1 2656220 2579611.8 2891721.4 4319507.6 2904859 3740408.3 7537001.2 1732404.7 3376200.8 2126544 22071119.1 3868520.2 3360979.2 15065089.6 3724681.4 4362943.5 3068258.1 2366917.6 2947158.2 3168224.6 2757177.6 3210368.8 3646881.9 9623035.8 7057919.8 3180832.7 0 0 3873931.9 3675384 2887600.1 4017197.6 3557806.8 1128982.1 2137638.2 2742186.2 1408441.7 4026443.9 14042917.4 7577080.7 1777124.7 4622537 3580231.4 4529025.1 1727925.6 2598878.3 3087758.2 5081781.5 1707731.5 18606970.2 5749948.5 2934633.7 2844021.5 2635422.6 3277455.6 7065656.7 1656245.1 4401450.6 3501413.9 3142643.7 3536030 4034658.9 1318699.6 2132709.9 1757627.5 2776707.7 3124400.8 4133057.1 1439559.7 5500365.5 4320810.1 11764186.1 8296231.8 8065887.4 6002030.8 2361981.3 1838926.4 3440386.5 2876119.9 2208419.2 2044691.8 2531331.4 2523357.2 1978007.8 4285150.7 4134542.8 2030713.8 6593483.9 3651817.5 2581049.2 4520406.6 8270767.9 8856881.7 4510659.6 3482297.1 1380202.2 2682995.7 2447200.1 2861448.2 2548060 2071134 2290149.1 2815764.8 2708240.4 5782727.7 3877755.1 4826008.4 2507828.4 3216113.1 4106763.7 17682428.5 16998279.6 3424512.2 2644201 3672998.3 0 1695063.6 1984798.5 2783688.5 4235165.3 3411361.6 10469476.5 3298346.5 3676864.4 3254848.2 4279567.7 4120148.6 4422049.5 5392000.5 2910355.6 6022284.9 3165987.4 1223832.1 1868171.5 1536381.8 3883670.7 1843637.1 1152075 4488116.9 1654276.5 1331544.2 3219558.3 5861874.1 4098979.2 3747367.8 3966049.5 2830896.6 1911970.7 1973594.9 3496670.9 4377379.6 8048386.8 0 2622552.8 13008138.6 4560824.3 4842781.5 5730652.7 19275853 1950362.2 1626065.9 3811411.4 3105784.4 2843638.7 8080231.3 5500969.3 3512645.1 3210415.3 2380249.6 2225944.5 3253621.2 2668109.5 5862414.6 3248049.7 7808117.3 2101062 3779923.4 3665198.6 3429456.9 2637696.8 5369418 0 5172445.7 4104460.4 4272613.6 4355565.6 3437893 6696235.4 4258544.4 12565757.5 5430579.8 2646619.5 4101898.1 6018316.7 3412793.8 3420646.5 2661652.6 2278324.8 5159666.6 2502252.3 1988736.4 2708423.7 2467984.2 941678.5 1955562.2 330080.3 2862957.6 2286736.7 3994202.6 7481588.3 3001614.9 173075.8 2651649.4 7370027.8 4765108.9 15035661.1 5584840.4 0 3230803.5 798776.6 6784364.1 0 0 2287046.1 2696623.7 276.0429_60.7 C05539;C05932;C07315;C07504;C07937;C15242 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;Sulfamethoxazole;Zonisamide;Riluzole;8-Chloro-27-dibenzofurandiol;38-Dihydroxy-2-chlorodibenzofuran M+2Na-H;M+2Na-H;M+Na;M+ACN+Na;M+ACN+H;M+ACN+H Multiple NA;InChIKey=XTOKIEIBKARFSZ-LURJTMIESA-N;InChIKey=JLKIGFTWXXRPMT-UHFFFAOYSA-N;InChIKey=UBQNRHZMVUUOMG-UHFFFAOYSA-N;InChIKey=FTALBRSUTCGOEG-UHFFFAOYSA-N;NA 276.0429 60.7 4;4;4;4;4;4 276.0568_62.5 10255527.6 3850490.9 6008971.9 5617517.6 8988744.1 6743638.2 4183206.3 3996909.3 4537211.9 5810431 4811093.7 5404418.5 6560314.5 6564045.7 5715694.1 5889243.4 6260984.5 5917771.5 6128417.3 6219556.6 5774294.7 6099552.7 6383442.7 4957202.7 6884218.5 5264044.2 3430685.6 7143011 6535630.8 7886047.5 6497227.4 7041992.5 4749244.1 7444502.7 6929329.4 5512440.9 6162366 6374482.9 5454583 6894871.6 7477683.5 5644318.3 6374379.6 8567517.1 9226284.3 8917810.9 9193518.9 9360556.7 0 0 7526387.4 7405141.5 3869023.8 3875682.7 7109569.7 7457748 6218954.2 7872745.3 7727277.7 6299417.2 7927801.2 6234841.8 6653089.1 5814140.6 7297535.2 8097634.2 7456513.3 6887264.4 8779938.2 6947570.2 7107858.1 6631697.2 8276059.6 6793198.7 4769713.6 3909333.3 8865535.9 7273628 6044938.7 7224076.8 7017752.6 7375977.2 10335193.2 6408712.2 6518796.9 5408373.6 6019706.9 6512002.2 6174704.4 5920487.4 6105806.3 6948357.2 7391393.6 6430993.3 7301854.4 6586402.6 7338296.4 2250785.6 3878078.5 4945424.4 5036996.9 4663891 4534218.6 4391581.7 6647894.7 5752511.9 7182058.9 7044529.3 7587841.7 7705893.8 6262670.9 7851994.4 5668980.4 6782141 6532020.8 7061387.9 6723008.1 5688615.2 6742944.8 5484141.3 6192362.5 7050947 5951857.7 3843488.9 5889580.7 6041501.1 9668815.3 5728945.4 5127663.2 5498096.6 6093967.6 6448369.1 7215896.1 6249987.1 6851497.4 6484783.4 6022743.8 13487588.8 6116765.8 10078975.5 7683734.8 6603466.8 6961877.8 7041298.3 6907491.7 7343772.2 6800249 6779924.8 6180417.6 5288561.3 7460924.5 2740510.9 4751140.4 5338012.6 2204410.2 3172243.2 6481031.1 6389029.4 8138896.9 7335733.5 6683813.7 7762087 6879744.5 8282609.6 6711594.6 8948516 8923096.5 6511324.6 4025260.4 7936528.3 8595618 6634231.4 7015193.9 5427153.3 0 6014083.7 7417608.2 5233100.5 5624349.7 8963684.7 6916550.2 7045388.6 5299770 7268808.4 6777090.4 7260517.1 6098104.6 6129552.2 6588670.6 7677528.6 6105897.6 6650118.3 8104886 5333301.4 6185367.9 6209633 6496235.4 7871628.7 5034228.1 4334709.9 3583914 4605867.4 7229234.8 6362552 6592644.7 7471631.2 7861709.8 5491754.5 7561536 9006531.4 7740496.7 7086707.1 6686544.2 7790588.2 8094035.5 7088790.9 7076577.9 2291686.8 6341101.9 4585447.4 7856345.7 7629647.1 6795262.7 5779328.4 7863824.2 6654795.5 7741469 6669126.7 5683008.5 6990071.1 6712591 7263713.4 6643008.2 6334927.1 0 6975089.7 6609716.9 5289529.5 7007252.5 7702071 6436981.2 6808904.6 6719457.9 0 1073965 5529790.3 7144055 276.0568_62.5 C12638;C16757;C16758;C19349 Quercetin 3-O-(6-O-malonyl-beta-D-glucoside);Quercetin 3-O-malonylglucoside;Quercetin-3-O-(6-malonylglucoside);(Z)-Ajoene;(E)-Ajoene;14-Bis(chloromethoxymethyl)benzene M+2H;M+ACN+H;M+ACN+H;M+ACN+H Multiple InChIKey=NBQPHANHNTWDML-UHFFFAOYNA-N;InChIKey=IXELFRRANAOWSF-ALCCZGGFNA-N;NA;NA 276.0568 62.5 4;4;4;4 276.1191_100 33097595.1 13164057.8 16771344.1 16719171.4 37854861.1 54247957.8 43302157 40385304.1 54442379.3 54776259 151892896.6 55747381.8 31800559.4 30496464.1 51760447.9 29541972.1 43776739 47910973.5 171045393.8 45668212.1 37363463.3 86077489.1 36338100.7 126981668.2 52228707.1 17719782 17918429.6 16500346.3 134599148 153135193.7 41178661.2 46052540.7 76586443 25057757.7 44436855.1 141758556.9 102510910 44280533.8 37285201.1 34000113.9 27599758.6 47929515.9 33916012 36786742 50888955 74025711.1 43766623.1 38472438.4 14804671.3 14880618.6 14726449.9 4773223.6 13520618.6 13614097.1 54461204.1 40614560.8 37980689.1 46597867.6 37140990.4 69185164.7 79127093.6 210732442.3 75883221.8 40572642.3 89396028.7 57244695.6 94762570.9 41372308.8 57812283.9 72714432.6 136201165.1 45373088.3 55555425.3 91646112.6 11017507.8 11861578.1 40827054 101491326.1 78389089.2 65740231.1 146345419.2 90294041.3 96925009.8 32162974.7 28385114.5 93551024.4 27538546.8 41336143.7 69600905.9 17048812.9 45306139.9 87676362 36297375.7 40666550.3 36041405.7 64477629.1 36976586.4 5568259.6 6130046.3 2809898.4 0 4307698.4 3836093.8 54917208.1 63486470.9 41816992.5 39622201.2 58128441.8 45216856.8 84837178 80807637.2 47880313.6 97555772.1 89957600.8 207756884 56946027.8 103830279.4 81368304.2 38025560.6 30701162.9 43663933.6 146861524.7 39410245.9 2287705.9 32031480.6 67807997 95170799.6 34208907.9 82843913.3 37143070 35637859.1 95441723.4 41065926.9 47504522.8 32204446 97758186.2 22984516.1 41879903 34218037.2 37890506.1 59394852.6 60950078.7 47967975.5 21295269.5 54930095.3 94267612.8 9355618.9 8951965.4 4749887.1 2419008.7 9588824.3 0 57991475.6 58863537.6 44318795.9 10031775.8 27084434.1 23627785.3 15590389.6 64594445.6 56659185 73871963.9 83786509.1 16360779.5 58667752.1 91434657.3 44193579.1 40463390.8 91345304.4 47070577 32538020.7 68364855.8 43167951.9 13040705.2 0 83598602.3 206954832.9 120457017.5 80143315.8 107830712.4 87326532.2 59079634.1 48804263.1 35247177.1 42894227.7 35972364.5 52301217.8 50393923.8 100171671.6 47328062.2 63948778.8 35040486.9 65916787 50648388.1 61951326.4 67422406.5 6574673.6 4124001.8 2306672.7 3411794.6 6651626.5 7576740.2 80612004.9 32647146.9 54916960.4 78139580.8 101504121.4 76056129.2 101248668.8 162983268.4 61964884.6 58558919 80898150.3 64976161.2 54082148.7 66658700.1 91765847.3 54296180.7 43686948.3 52638666.9 65891847 94639561.1 10012527 10052461.4 54353069.1 110041218.9 164483905.6 40889737.7 32814692.1 99850048 49847905.3 26711849 37007785.6 25211641.5 0 38412574 30540762.8 55868480.2 135435226 42616710 32217659.3 30724421.7 32990956.3 3362718.8 3373531 865416.7 10051436.3 276.1191_100 C05283;C18048 (5-L-Glutamyl)-L-glutamine;N-Succinyl-L-citrulline M+H;M+H Multiple InChIKey=JBFYFLXEJFQWMU-WDSKDSINSA-N;NA 276.1191 100 2;2 276.1442_51.9 4723485.5 1214082.2 2383493.1 1877599.1 4241785.5 2358909.7 1631116.7 1860751.7 2055541.2 2521491.1 2700717.2 2948639.4 5680547 2961594.9 2262552 1498521.6 1267306.2 1992776.4 4375483.6 2693498.8 1778596 2896492.1 883161.1 1564951.6 1510305.7 1314502.8 1218060.4 4344631.5 4992478.1 4089759.3 2369593.6 1091514.5 1899271.3 1376340.5 4009666.7 2700255 2160752.7 1434776.6 2307188.9 2178412.7 907748 1384899.3 1507454.8 1637564.4 3806212 4836336.2 2327842.9 2466296.1 564581.9 2315353.1 4348960.6 1006188.6 3998022.6 2672474.4 2906221.7 1874618.6 2367832.3 2687583.6 3237592.7 5437034.9 2238384.3 3232417.6 3399060 3419594.1 6003559 2704156.5 1532952.8 1698647.5 4446669.2 3792606.4 1329162.6 940341.3 1994999.2 3079674.8 1371053 2862657.9 4121198.5 5381973.5 4294169.6 1705511.2 4030622.1 2722105.6 2652799.3 3663694 1770866.1 2267201.7 3736694.8 1800756.1 3946811.8 1048928.9 1921739.5 1577005 1097497.4 1300557.1 1213414.5 2049354.9 1569039.7 948391.1 1960567.1 966666.8 1924965.6 2418364.7 816526.4 3265052.6 4131604.2 3732324.7 3035684.4 3896710.4 1519795.7 5669819.7 3729386.5 4565860 4931720.7 1758941.7 2018425.3 2497110.6 2366146.2 950026.5 2287947.7 1733221.1 1326236.8 2079973 1182505 2023905.9 2009478.5 469534.2 0 1910674.2 3457176.8 2766381.5 1730053.8 1833636.3 3888813.1 2853736.8 1212336 1539338.4 1622645.3 2400605.7 1999415.4 2997574 2000292.4 2991205.1 2180507.1 3068573.9 1554608.7 3102277.4 3310756.6 4697041.2 5340966.5 1719563.4 2599360.6 1813260.6 759625.8 2929436.6 4874262.6 1091801.2 846058 2370267.6 1115853 1948899.8 2243317.9 1728786.3 1716057.6 820448 1905231.3 4329141.9 2321815.3 2349458.2 5015140.6 2327177 1410095.5 3472011.4 2894404.7 1289412.7 1582822.8 3069085.1 2623137.9 5450409.4 4730704.5 3720130.9 1566413.5 2748026.6 1614175.5 2729838.2 1553989.6 2184098.6 2927226.1 2283161.7 6892146.9 1721776.8 1236526.7 2706141.4 2410287.3 2268356.6 2744173.2 2228766.6 1996521.7 2138255.4 2890390.9 3019893.8 1231557.5 735740.7 3020868.4 1122222.8 4394729 3676414.2 2196969.8 4051597.6 2610368.7 1785161.6 2549410.2 2106415.5 4319407.3 4648354.9 3802507.9 5108578 2685051.3 5289059.2 2549804.7 3029933.1 1861884.3 2219019 1578725.1 1507141.1 2819120.5 3479652.6 2111128.8 4560695.5 2940575.1 2392509.8 4159415.3 827597.7 2153978.1 2050422.6 1414905.6 1237203.1 3520201.5 3603162.9 1226410.8 1481284.6 2047156.9 1006421 890988.2 1480777 1430485.4 163534.8 1840063 276.1442_51.9 C00670;C08843;C08850;C08858;C19564 sn-Glycero-3-phosphocholine;Glycerophosphocholine;Adonitoxin;Adonitoxigenin 3-O-alpha-L-rhamnoside;Aspecioside;Convallatoxin;Strophanthidin 3-O-alpha-L-rhamnoside;4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanone M+NH4;M+2H;M+2H;M+2H;M+2ACN+H Multiple InChIKey=SUHOQUVVVLNYQR-QMMMGPOBSA-N;NA;NA;NA;NA 276.1442 51.9 4;4;4;4;4 276.1555_157 1247007.9 976908.1 0 0 1352351 1309259.6 1056973.1 998492 971173.7 706962.9 5799704.9 378926.4 964033.3 1265663.9 1170219.2 621316.5 1096142.8 1231550 1327371.8 1403433.6 1100408 939875.4 979966.5 5379154.5 1229030.1 1455176.8 664932.7 4733970.3 2375992.4 13296198.1 1133591.2 1067745.7 3568259.3 0 1252914.6 4475332.1 3294388.7 887431.9 1199619.2 550696.5 500929.5 522414.5 1017257.6 1430924.4 1389701.2 1980338.2 1282047.4 1324935.4 668737.9 0 802520.6 878480.7 1063780 1330519.3 822066.8 941315.1 822627.4 1075432.9 1493617 1615651 2000428.7 13078284.3 1807794 1059430 1965358.2 1703179.9 2291152.2 997035 1780440.5 2545203.3 9616937.3 1409867 1219230.4 1702226.6 1242518 0 1030310.2 2524554.7 1565702.7 1974018.9 6872202.8 2632022.9 2653261.1 939363.6 855071.2 1861728 681000.1 977112.7 1573792 593432.8 841682.9 3125445 873897 917515.5 978232.3 1228363.8 933876.5 31620.3 0 738055.6 523231.4 294141.3 54106.4 1398084 1540784.2 818831.9 1729340.8 1593664 1119902.9 2681218.9 2125529.1 1060291.3 2244152 1081147.4 9565719.9 624596 5925760.8 5578656.4 886577 538776.8 712408.6 10159499.9 623141.6 354838.7 688323.8 997762.6 2069391.2 779864.8 3241585.1 1088002.1 594680.4 5843619.2 926366.9 1013876 503557.3 3953226.4 893656.4 0 864203.7 968649.6 1082668.9 617263.1 846129.3 659742.9 1263555.3 1997872.1 0 0 0 1194724.5 0 0 0 5242064.4 1023986.2 0 481864.3 471721.1 0 1765665.6 923489.3 1038823.3 3405138 911098.4 2699360.3 1438515.3 796410.1 810714.5 10387806.5 859306.1 666771.7 736618.9 543916.2 0 0 3757766.4 7303463.5 2317614.1 1248017.9 3024855.1 6142925.4 850214.4 564409.9 722167 1363956.8 683181.6 786237.9 476400.3 1786675.3 330468.8 934819.1 644538.5 575867.9 1670335.3 641985.5 1708839.3 0 0 544156.6 555912.7 0 280832.6 1584869 930988.4 2102516 999024.2 2357140.7 2180403.6 1838304.5 4184827.1 1313313.2 1295505 2343172.6 2199725.5 1759421.5 1936393.3 1640886.7 1863320 830051.4 1731709.9 1384225.6 2267910.6 0 426118 1661017.4 1922988.7 14968063.2 1285516.6 1018990.2 1522287.8 1376985.7 1244201.7 595275.3 682763.5 0 827223.8 834416.6 1415018.2 4288819 1008988.3 742385.5 901804.5 684234.6 0 0 0 0 276.1555_157 C01917;C03010;C08307;C12025 Gentamicin A;N3-Acetyltobramycin;Hordatine A;26-Diamino-7-hydroxy-azelaic acid M+2ACN+2H;M+ACN+2H;M+2H;M+ACN+H Multiple NA;NA;InChIKey=FCINNGNGQHGDFW-YHYXMXQVSA-N;NA 276.1555 157 4;4;4;4 276.1555_99.8 976680.1 1052698.2 0 0 1515669.9 675949.9 677029.8 492857.9 750227.3 611250.9 9958423.7 772291.6 637907.1 704628.2 919258 441758.2 614705.6 860831.3 5782317.7 969505.9 888360.8 951296.6 519198.9 5894414.1 728458.7 724399.9 1155290.7 662425.7 2251348.5 13671470.7 863902.2 859686.9 4710629.5 0 1084071.5 5875556.1 3384182.7 811839.7 528804.6 649184.5 555386 619112 600277 794678.5 717220.3 1439549.4 1067468 1053003.3 300647.1 0 1131547.7 1792251.7 2241221.8 2138106.5 891647.3 885921.8 754840.1 905910.4 1075193.6 1283909.6 1465129.2 17691523.5 1350894.2 949299.3 1715547.8 1542854.7 1696920.1 1158199.5 1431279.4 1631173.8 11143375.5 1111072.6 1230690.6 1520144.6 1420306.1 0 813330.8 1853983.3 1381976.6 1410836.8 4607989.6 1822556.5 1911636 950371.7 661194.5 1430073.9 751589.4 989823 1219877.6 745440.8 931966 2557009.1 816214.9 1009415.7 1052577.8 1099651.3 1037893.1 1082334.8 681299.5 1422835.7 1154556.6 473579.6 1027830.1 1012566.1 1252223.6 752141.7 1497046.4 1101510.7 668330.3 2405318.7 1711858.9 1006541.8 1804469.9 764692 14547815.3 475416.9 3964471.9 4532440 270209.9 438668.6 431888.5 8889177.4 619960.7 635075.2 558418.7 845623.5 1531476.5 533695 5583841.4 1058587.1 367850.2 5553357.2 839950.8 849423.1 526556.1 4968861.3 804575.4 0 402541.5 771401.2 780508.8 420918 657168 520525.5 953531.5 1207590.3 0 0 0 2667106.9 0 0 0 1185737.3 0 0 252655 259758.2 0 1503303.8 684880.2 1052780.1 3840782.9 1662421.9 1831766 1017764.1 581653.7 754775.1 4792013.5 819440.8 473242.4 394672 379103 0 0 2685085.8 12477937.1 2429371.9 1201229.7 2313593.2 8114263.4 1035223.1 1077990 275724.5 1436216.6 1396610.8 802451 143574.5 1809264.1 532585.6 882481.1 564019 329623.9 1816501.2 679428.4 2044224.5 0 0 1598854.3 985572.1 0 204398.5 1409341.2 396881.7 1798149.5 958831.3 2047731.9 2296808 1271863.3 9570604.4 1028135.4 745843.2 2206930 1814470.9 1486204.7 1368624.4 1356993.3 1402668.8 900317.3 1554948.6 1756520 2229259.3 0 1303009.8 1552699.9 1650709.7 12754483.3 1243743.4 521065 1196963.7 1163611.5 922985.8 177065.9 268976.3 0 565587.5 392472.6 76506.7 7707182.9 560423.8 583173.5 1033245.7 153231.7 0 0 0 0 276.1555_99.8 C01917;C03010;C08307;C12025 Gentamicin A;N3-Acetyltobramycin;Hordatine A;26-Diamino-7-hydroxy-azelaic acid M+2ACN+2H;M+ACN+2H;M+2H;M+ACN+H Multiple NA;NA;InChIKey=FCINNGNGQHGDFW-YHYXMXQVSA-N;NA 276.1555 99.8 4;4;4;4 276.1805_30.3 2222064.6 752211.8 1823566.7 2142895.6 3273740 2013945.5 3075711 1070193.5 3688055.4 11685460.2 3348811.8 2220574.4 3125751.3 2873292.9 2645910 2886879.9 3039761.7 2482533.9 5222059.9 2938379.5 6727126.7 5232865 3036396.8 2121862.5 2902450.5 1319701.3 1807489 6383028.2 4038553.8 3946866 3420067.8 2484494.2 3478334.4 7075050.1 2958087 3509311.3 2694383 2546549.2 704902.1 3034506.1 6173118.8 3882470.6 2795564.2 4136865 11339334.1 1812936.9 1578199.2 706777.9 2836035.7 1950335.7 679137.1 382798.5 1723900.4 2696653.9 4560433.2 3820111.4 3873381.8 4661683.2 4334869.2 2796867.7 2712867 703108.4 2955461.8 3531893.2 4452303.2 5167476.2 0 3837946.1 4328060.4 7629849.7 0 3517751.1 4430588.9 3723924.4 2199761.2 503256.3 6242031.1 5646255.1 3359798 2015893.2 4496811.6 2731605.6 2858717.1 1494498.2 5299820.5 0 5189693.3 3004459.6 1220157.4 10488961.1 0 4091896.8 947307.3 4203701.1 2059741.4 2645792.1 4422775.9 2663990.9 3852540.2 783634.9 408814.2 2327416.5 486292.8 1990465.7 8266470.5 9809394.4 4075971.8 2956604.1 3962713.5 4293601.6 5992166.6 2790701 4870402.4 2998963.9 5828886.9 6866545.4 1925007.9 1649235.6 3193344.8 3597223.9 2315024.5 2528345.8 2342324.1 1258080.2 6828669.8 3298546.3 39840 1751864.4 4653523.8 2998885.6 3894676.7 7534923.6 1162428.6 503291.4 3523141.8 5358258.8 3134307.7 2500876.2 3694663.8 3642984.6 2113499 6853282.2 2426617.6 883746.8 1851858.7 7408149.7 1293930.4 2457269.9 2580564.4 58579.1 3245803.4 70717.1 9902299.6 2850523.9 10688952.4 2902434.8 1642164.7 2482940.2 3239568.8 2142119.4 3756050.1 1004587.3 4845148.5 3063059.6 3430010.3 6661749.7 6785444.6 1852440.6 3574037.1 5699584.5 4773499.1 3947341.5 3484010.3 1909102.8 369086.4 3205011.6 4081573.5 2849858.2 4622013.4 2962070.1 3300418.3 3872555.4 2766195.7 2550975.9 3475011.7 2229884.2 4944603.7 2435489.6 4707740.6 604850.7 500538.6 1556895.9 3880721.1 3814124.6 7422920.7 2603280.7 2565613 1378921.7 108964.8 0 2074351.1 1432846.1 3821554.4 3877458.8 5354846.2 4563469.2 3473472.1 3764157.3 4360621.4 4053228.8 2227955.2 2595849.2 1938509.3 2936479.6 3345133.3 8688526.8 3647596.8 7723071.1 4186624.1 4441446.6 3495105.1 4233361.7 2977176.4 0 2900905.4 2179134.1 4221036.3 4019595 3895352 9692772.8 7705682.1 3940243.8 2310251.8 3216271.2 65577.2 7754034.5 2629689.5 712271.6 2574563.2 2780869.1 778533.2 2015992.5 2695309.9 1199032.2 214214.3 1200687.7 1811955.3 276.1805_30.3 C02253 Benzoylagmatine M+ACN+H Unique NA 276.1805 30.3 4 276.1993_26 4644716.9 3132903.8 4083155 0 6046802.1 8772286 6627605.5 6667045.4 8990534.2 21806024.6 7783589.9 8150997.7 8499139.9 4980474.6 7740746.4 5501639.3 5301740.8 7385218.2 10596580.8 6725265.7 9920744.8 13111370.6 5957896.3 6081425.8 7144806.8 5476922.6 4182362.9 8198818.5 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70016632.2 63322287.6 51628167.2 56106463.5 51643058.9 75748628.2 51280601 59554025.8 33107962 49196519.4 41090393.5 55064620.7 57433796.5 62494769.1 39696098.6 39743000.4 55644035.1 52015575.6 45175125.1 31577121.1 46741589.1 33152472.9 53527770.7 60551998.9 41758337.5 43554621.1 49091544 44076640.7 147762913.2 46574815.1 69032042.4 54418474.8 51999057 50740399.6 48945598.4 57997586.2 68727700.7 52794266 52013202.7 46250782.4 58260647.8 88590843 28341044.1 56604413.4 43791390.3 83848798.5 45306564.4 74438575.6 35283925.9 62546247.1 92215148.4 75429697.6 71984101.7 67192963.5 64824066.5 77123311.3 67849284.3 70170914.1 55596484.9 37960969.5 59622093.3 49629137.2 58484951.8 51514174 41829443.3 29347429.6 54279901.1 67734294.3 42100681.9 50321316.9 72575144.7 60301692.5 51045169 24387830.7 60747700 42607582.6 53655645 47532750.2 50339701.2 48893593 67591946.2 33535072.3 26683232 36942759.4 27759894.3 53993614.6 44710505.2 49749171.7 30908912 24449239.4 37412999.6 40116244.4 40574866 60050765.4 86128145.1 51065694.3 31847990 75334247.5 56323201.3 27012193.2 83948216.3 36956248.2 77914678.4 47138972.9 56167865.4 37241174 68363325.8 60051155.3 30361525.2 41340699.6 32830105.5 67596483.2 71346894 42642635.2 41805522.8 68266913.5 54215510.4 82145907.6 57573387.7 54295789.6 67655865.6 62761030.6 48152954.5 54429493.6 58554521.2 74907379.2 32213587.4 54546991.9 38439474.3 35783196.9 70796189.1 46381433.1 77276861.8 50219223.9 32844046.5 32061345.1 39044724.3 57561338.3 277.0597_62.4 C03280;C12836;C17132;C17133;C17136;C17237;C18259 Inosine-5-carboxylate;2-Chloro-3-oxoadipate;Aplysin;Filiformin;(-)-Filiformin;Laurinterol;S-(Phenylacetothiohydroximoyl)-L-cysteine;1-Methoxypyrene M+H-2H2O;M+2ACN+H;M+H-H2O;M+H-H2O;M+H-H2O;M+Na;M+2Na-H Multiple NA;NA;NA;NA;NA;NA;NA 277.0597 62.4 4;4;4;4;4;4;4 277.0837_117 0 8731788.7 7337028.6 7488340.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9014412.5 8141648.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7974430.6 7435158 23508602.7 17076657.3 19333776.9 16159337.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14691481.2 13029442.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5957925.8 6620908.2 12588151.6 12784639.7 10289896 10270585.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8486863.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22556620.5 25266949.2 22297376.9 11696637.2 14379003.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17886923.1 776939 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16662015.5 8210081.3 10737127.3 15211473.5 8873361.3 8572659.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12718865.8 13087999.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5406594.3 4802226.9 8373521.4 0 277.0837_117 C20387 Biotin sulfone M+H Unique NA 277.0837 117 3 277.1044_65.1 0 2298325.1 3033527.1 0 0 2054910.8 3072651.3 3600169.2 2904414.3 3639469.5 3842683.8 2124098.8 2813638.5 2937883.8 2240931.5 2709775.2 1283628.2 0 2801730.4 3130850.2 2687131 0 0 2283266 35334604.5 3214134.8 3677101.1 25540316.6 1677942.3 6323437 0 0 3377714.4 0 3289266.4 29835503.4 2746859.6 0 2640671.5 0 0 2970811.1 0 0 0 3850284.9 0 0 0 3238004.3 0 7307280.8 19008309.1 2865604.5 0 656969.4 0 1981427.1 0 0 2471015 17943494.7 0 2404972.8 4372884.5 4175015.1 1738165.8 1761143.7 4488272.9 0 11375593.5 2562387.4 0 1462131.8 0 0 0 0 1253118.6 2759982 2020714.5 4534062.2 0 0 0 2433254 0 0 3703719.6 2631625.4 2720874.9 33053355.7 3837572 2299734.8 2372547.7 4362179.3 804029.5 0 2921199.6 0 0 1868725.9 0 0 0 1514543.6 0 1635016.6 0 0 0 0 1309630.2 3387733.1 2931938.2 0 28852065 1862741.1 2663325 0 0 1983466.8 0 0 0 0 0 0 24388591.3 0 0 1826518.5 0 0 0 16545880.7 0 0 0 0 1824581.6 0 0 0 1285416.4 0 0 0 3556047.4 0 0 2003129.9 0 0 490669.3 1604494.7 0 0 0 0 0 0 2001333.6 0 0 0 0 0 0 0 0 0 0 0 1282731.6 0 29732818.3 0 0 0 1260629.2 0 0 0 0 0 2095850.5 0 1588645.2 0 0 0 0 0 2283111.4 6015606.2 0 0 13145005.5 2387067.6 0 0 183801.3 0 726041.1 0 0 0 0 1675849.2 21447940.3 0 0 0 0 0 0 0 0 20132081.7 1449423.8 0 933173.3 0 0 0 1946403.7 0 0 0 0 0 0 0 0 19854273.9 672127.2 0 15530239.5 0 0 0 0 833540.4 1068909 1878279 20531029.9 277.1044_65.1 C01425;C05282;C09489;C09582;C09584;C09926;C14549;C17483;C17838;C20407 Glutamyl-glutamic acid;L-alpha-Glutamyl-L-glutamic acid;Glu-Glu;(5-L-Glutamyl)-L-glutamate;Lactucin;Vernolepin;Vernomenin;Dihydromethysticin;Triphenylsilanol;Triphenylhydroxysilane;Hamaudol;Visamminol;Pentalenolactone;Arenaemycin E M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=OWQDWQKWSLFFFR-WDSKDSINSA-N;InChIKey=VJQAFLAZRVKAKM-UHFFFAOYNA-N;NA;NA;InChIKey=RSIWXFIBHXYNFM-UHFFFAOYNA-N;NA;NA;NA;NA 277.1044 65.1 3;3;3;3;3;3;3;3;3;3 277.1135_64.5 5056653.1 3642381.5 2382805.8 9382979.7 0 1668956.8 1672990 8416529.2 4036487.9 3700845.5 928704.2 2583364.9 3003642 820900.8 7857057.7 1487658.3 4256033.1 2585511 6446567.1 3277345.1 6750756.7 1556379.8 9385630 2023910.1 2510852.1 6592031.2 3837455.1 6451873.3 3212967.4 0 2054274.3 0 2454689.9 4838737.9 2693169.9 2651631.4 3381183.2 10515321.7 1795850.1 10194670.8 3752800 5792439.2 1558105.8 0 2929390.6 1301736.9 602556.7 0 1470376.8 3825397.3 6958469.9 4666448 4990353.1 6520720.3 0 1109500 4359751.9 3901567.1 0 3467407.5 4993009.3 4477464.4 928610 1455257.9 4236406.7 3492952 3488565 2075608.3 3361205.6 3580581.6 6146411.5 2206125.5 7480956.1 3515599.7 4012860.8 4073691.9 1401698.2 7281800.9 2510481.6 2654431.6 4073015.8 2643588.5 4324894.5 0 1643071.9 2374785.4 0 3150434.5 3576342.1 17992910.6 6412256.5 4010060.8 1971733.7 2532378.2 1419578.6 2311131.6 2515851.4 6143631 2616322.7 3653552.7 4127479.1 3439044.3 6285478.2 0 2342898.4 1519365 2385115.3 3784649.8 1667126.5 2661168.6 2017631.4 1022498.4 6843010.8 5335514.7 6997634.4 2819547.6 1813884.7 4617761.7 2387699.1 1106096.1 5357572.1 9774172 5210834 3591070.3 1290267.7 2080244.2 8887256.2 2351009.7 2371334 1208643.4 11386808.6 3527481.7 4165987 1217851 1705449.1 1030594.5 5966432.3 0 9267230.1 5816241.2 1911218.7 4083153.7 2624221.3 2606341.7 2378795.7 3383043.8 8283768 4429880.2 6150105.4 4980311.9 3799735.7 7777281.7 0 1998740.1 0 4265923 3044515.6 4042270.7 14026856.2 1062549.5 3039312 7919667.4 2475340.1 4428037.8 2537188.5 3473350 2221766.8 3409567.3 8099105.6 2619192 3182138.7 3929970 2881778.4 5160276.7 1211755.8 5110729.1 7558966.5 4025619.2 3971052.2 4085346.1 1245968.4 1562424 0 4354231.3 2107922.2 3743446.5 3285042 1975253.9 1891164.6 2219250.2 2327419.9 2729965.6 1750643.5 1593186.2 4654453.8 2681326.4 5284372.7 9861107.4 3266060.8 4134864.7 3674114.6 5692876.3 2433938.2 0 2976675.2 2705409.4 2403624.8 4140158.7 2895397.9 3363934.6 2257054.5 1674925.5 4251427.2 3234892 7284610.3 9501221.8 3166861.1 17340388.1 4724935.9 2695952.8 2336364.1 3053043.9 2859471.6 2029841.5 1638519.6 3189877.9 3154613.6 8807386.6 0 2363413.9 2433984 2794877.1 1685359.1 0 0 3133969.9 3360100.8 2778285.5 3384508.6 3385547.6 6118630.3 2602473.3 0 3209657.6 2706682.6 3744042.9 2677061 277.1135_64.5 C04732 5-Amino-6-(1-D-ribitylamino)uracil;5-Amino-6-(D-ribitylamino)uracil;6-(1-D-Ribitylamino)-5-amino-24-dihydroxypyrimidine;6-(1-D-Ribitylamino)-5-aminouracil;4-(1-D-Ribitylamino)-5-amino-26-dihydroxypyrimidine M+H Unique InChIKey=XKQZIXVJVUPORE-UHFFFAOYSA-N 277.1135 64.5 3 277.1214_97 0 12028908.6 0 0 3802830.2 5274114.7 4962037.5 5682255.6 5005951.2 6868892 9265042.4 4530172.9 3575675.4 3756289.1 4759799.1 28793628.3 3841584.7 5465841.2 2744661.7 6687440.4 8811859.6 5609133.9 4276572 11187585.7 6027310.2 0 0 0 5233554.3 10974419.4 4011337.6 4799923.2 5519116.5 0 4366923.5 6005465.4 7410514.4 4333394.8 4423992.5 21133952.5 3107596.9 4422724.1 3920696.5 21673768.1 7428677.1 8181597.5 4873992.5 27689860.7 0 0 5527048.4 11244468.8 0 1703502.3 5653830 2954596.8 2735654.2 4695289.5 3639031.7 8728566.8 12501254.8 11517630.6 10634529.9 3636896.7 18491665.7 6390841.9 12624413.8 2755956.2 6560147.9 8264726.7 12668121.7 3525934.4 17704563.4 16585117.5 0 0 3327954 13658787 9080955.6 7713265.6 12027040.2 14665841.1 13840941.9 26189848.3 915080.1 3950556.2 624181.9 6193197.9 9670478.1 0 3967970.5 10336274.7 1617577.1 4142693.4 2381767.6 9180213.6 2828029.7 0 0 8774278.9 0 0 0 5283744.2 5363248.5 3467398.3 3185416.8 5798744.2 5892180.9 9205440 8390705 4414263.1 10272247.5 11221654.1 1042102.4 5541320.4 13590970.5 7198711.9 3381472.6 4714989.6 3782364.6 6291388.9 5472878.6 0 23623803.3 8549045.9 16057388.5 3082786.5 6300384 3448357 20409545.2 14879268.3 3954191.5 25088932.6 21823101.5 8446995.4 1553152.1 0 3103746 3383917.4 5435384 8012776.9 4503941.3 1545218.9 5556952.9 10819911.7 0 16710.4 9302931.4 8711926 0 0 4289345.7 4117138.1 6690166.6 341987.1 2679742.2 1254694.1 398152.5 6035583.6 6223087.6 7411714.4 8765804.1 7094082.1 4939885.7 9625031.3 3605603.6 3584768.8 12291601.4 4008243.4 1703707.9 6361929.8 4642053.3 0 0 9805469.1 18030317 13172012.3 7910916.7 12367363.6 8823711.6 6328533 18523309.1 2987502.3 3077022.9 2684264.9 4148066.5 7527321.9 10315851.4 3945435 4757463.7 11465.2 24970859.7 22788876.3 7274191.5 6298412.5 0 0 16342736.1 6493011.6 0 0 6206693.8 2648631.4 4457216.5 18725214.8 8411490.4 6085957.7 18758446.7 14652610.4 18708894.8 4740101.9 22815399.9 5782864.3 4293635.2 5318597.5 7972882.9 15454786.5 17118579.8 16209833.5 5603339.1 7903860.5 0 0 3925965.9 9587050.7 18332992.7 3095052.3 2680949.3 8131956.6 3941452.6 1842310.8 1923657.5 1654554.9 0 14954972.6 5496059.6 4557088.8 5980687 5007041.6 2934087.6 21232974 2461011.1 0 0 4875178.6 0 277.1214_97 C11045;C11597;C14457;C15049;C15347;C19100 Aspartame;Grepafloxacin glucuronide;Grepafloxacin 3-glucuronide;Simetryn;24-Di(ethylamino)-6-methylthio-135-triazine;(2-Butylbenzofuran-3-yl)(4-hydroxyphenyl)ketone;2-Butyl-3-(4-hydroxybenzoyl)benzofuran;6-(Isopropylthio)purine;Desmetryn M+H-H2O;M+H+NH4;M+ACN+Na;M+H-H2O;M+2ACN+H;M+ACN+Na Multiple InChIKey=IAOZJIPTCAWIRG-QWRGUYRKSA-N;NA;NA;NA;NA;NA 277.1214 97 4;4;4;4;4;4 277.1612_286.8 1526007.5 1464351.3 7779474.8 12596077.9 4189607.9 2304731.6 2453420.5 2398588.8 2244345.1 2445322.4 1582233.2 1767504.1 614398.3 1871147.2 1331211.4 688349.7 2297636.4 984553.5 2139339.6 653814.1 1431768.5 511405.5 2003232.3 1518298.3 1772043.3 11804854.8 15755213.9 5453614.1 3640732 3033458.8 2738612.9 1882309.6 1710826.5 2551613.3 2638820.7 294958.2 1763330.2 2111804 1798704.7 2075589.4 1772028.3 1477838.5 2148322.4 1415646.3 1623120.3 2960508.6 1031559.8 2078688.8 11536576.4 16538494.4 9510760.3 2302611.6 18680944.8 21111302.5 3084569.3 2957159.9 2848553.8 1594511.5 2424331.1 1493846.9 2550333.2 0 2446944.7 2384625.9 2347504.2 1927291.6 1972119.5 2523819.4 1512908.2 2031666.8 0 1807670.4 1655603.7 1705192.7 12841662.4 15091609.8 3562893.4 2398434.3 2072357.6 2009121.4 1350688.4 2290580.3 1883407.8 2395762 2413318.7 2010143.3 1898192.7 2078508.6 1632720.5 2057595.2 2048273.4 1755734 2056217.8 1712940.6 1717045.4 1911499.4 1728791.7 5308060.1 7635485.9 4322993.9 2874554.2 11224431.7 18309085.4 7798653.3 4100289 2475172 1882714.3 2614734.9 2277477.1 0 1728354.6 1465205.5 1857987.5 2193634.7 1466392.3 2883044.8 295633.8 1054349.2 751898.9 2347864.5 1498415.2 1414531.5 1392106.3 10882285.4 4965525.1 1973729.7 1234814.2 0 3169673.8 2644877.2 2389410.6 2377031.7 2497792.8 1329809.1 2140839 1537906 2170964.2 464441.8 1983761.9 1400748.1 2111089.5 1898488.7 2121042.9 978728.7 1276686.6 2216290.4 12556279.1 15312667.7 8171381.9 3395332.8 15891954.3 14180422.7 6788272.3 4590069.5 4109195 3286108 3150172.3 2641664.3 1815517.1 2810197.3 3054445.7 998525.1 889451.3 982646.7 1447973.8 2013814.7 680485.8 1449189.2 1594550.2 531416.7 1023691.6 1264880.3 2254388.5 17888710.7 7971540.5 3202864.8 3345480 3383658.5 3199711.5 904496 911922.9 2461755.5 1978789.1 1837762.2 2540214.3 140970.6 1484116.7 1825379.1 1940204.2 274106.3 1379577.2 1424878.4 1376810.7 399509.6 575895.2 542328.7 8715677 12225542.9 6714980 2380745.9 9698941 13604303.2 7996631.4 4370134.8 3634352.9 3120236.1 1803635.2 1905443.4 2488582.2 2492215.1 1346565.4 2463086.8 1758634.2 332267.9 1872195.1 1613623.1 139367.5 1271553.9 273505.1 1015813.5 705406.9 492803.9 16588461.4 17550304 6507757.2 4116218.3 3118597.7 2869379.8 2481597.7 2280533.9 2680135.1 2280553.1 986648.6 1980565.3 984815.5 1657166.4 1517569.1 1729187.7 750743.2 1129389 327722.5 296973.4 1066142.4 6524738.2 10612890.1 4797575.8 2812420.4 277.1612_286.8 C07035;C09120;C09524;C10436;C20211 Guanadrel;Jatrophone;Broussonin C;Centrolobine;Yakuchinone A;Yakuchinone-A M+ACN+Na;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple InChIKey=HPBNRIOWIXYZFK-UHFFFAOYSA-N;NA;NA;NA;NA 277.1612 286.8 4;4;4;4;4 277.1799_17.1 559467.8 382226 537714.9 557934.9 755693.8 808172 659344.5 255405.3 995703 730835.4 1047867.1 961318.8 967861 891468 884276.7 763420 782624.9 977847 736093.9 576461 714101.1 523555.6 838861.3 793575.8 794090.7 685336 601320.1 940880.6 656947.3 1232184.5 855911.2 515870.6 983727 683070.1 1049420.6 580398.2 1247271.9 1127537.6 961148.1 947698 1362450.8 1146245.5 945223.1 1448508.2 959250.8 1060674.3 563984.8 949586 823787.9 742698.8 704057.8 650065 683821 749519.8 1272493.4 627940 794386.7 655462.8 1062572.3 435697.5 589944.9 963777.1 550756 1076176.6 833066.5 657004.7 753377.2 526403.1 953306.6 971052 556661.9 661553.2 1257848.1 495443.5 793670.3 782113.8 1004700.6 1099190.2 1016706.9 1406823.1 853458.7 1173427.7 1231495.6 738758.3 510153.8 946726.3 666122 753866 878303.3 717964.8 725951.9 762182.2 452631.9 1114138.9 943484.2 1309896.8 738917.7 781574.9 829615.4 709507.5 468986.2 602743.4 631887.8 871062.6 836707.6 1005444 1096625.9 844410.7 1108074.1 985295.6 995917.2 1515204.5 718797.2 843932.6 419482.4 848520.7 953520.6 481255.6 891934 1017296.5 756892.2 917112.1 792550.4 683094.2 598431.4 1155016.9 575681.2 1037449.9 704337.8 596560.5 776590.4 859626.2 420742.7 600097.5 1267412.3 954465 967907 727647.5 926515 1238089.5 1010839.3 519012.2 941271.6 735488.9 703962.5 997542.8 349516.9 667306.5 797049.7 527840.3 512504.2 499254.7 1160892.1 894828.4 844434 865085.4 721579.5 1043284 573534.4 616174.3 751480.3 539265.2 813941.6 900802.7 752299.8 628456.1 820040.3 642293.1 913428.6 985947.9 805709.9 822954.9 677434.6 535261.9 675753.3 987758.1 1583770.2 895944 934137.7 978991.9 1691935 954344.4 1271507.4 614821.1 1003330.5 1000570.5 836579.6 773485 975812 844672.4 1150305.1 847024.4 844646.3 789842.9 1157544.7 944659.8 615362.9 671112.5 555863 585385.9 574938.1 501380.1 874416 1141130.3 927076 859223.5 839220.4 844737.1 753462.6 1041859.8 895684.1 1208165.8 986239.6 1254395.5 899404.4 825141.2 578533.1 737803.1 1187733.7 1255869 1300642.6 1228705 825924.1 559622.4 560706.9 585364.2 800873.9 1171372.5 1045644.8 873597.1 850858.6 886924.3 1072164 549249.6 774732.1 657301.4 761846.8 550757 411034 1110707.3 655727.9 756842.4 1077496.9 468619.3 560612.3 954388.6 1075851.4 277.1799_17.1 C09623;C10494;C17506;C20000 Buddledin A;6-Shogaol;Shogaol;Sugeonyl acetate;Onchidal;E()-2-(E)-2-Acetoxyethenyl-4-(22-dimethyl-6-methylenecyclohexyl)-2-butenal M+H;M+H;M+H;M+H Multiple NA;InChIKey=OQWKEEOHDMUXEO-BQYQJAHWSA-N;NA;NA 277.1799 17.1 3;3;3;3 277.1799_217.5 967025.1 921220.9 731061.7 1025487.9 1770597.8 1251403.4 1240501.7 1239702.1 1479462 1049110.1 1092028.3 1229059.2 890072.3 798115.3 1304510.4 2136165.7 1288217.2 982445.1 1216886 1178385.3 647940.9 1357775.1 1545977.7 1773817.5 1530940.7 2258974.9 1329920.5 1474617.7 2024201.6 1659815.1 2182452 1525446.2 851408.7 1378314.3 2109174.2 748853.6 1826771.2 947755 1767898.3 1745266.1 1783000.8 685721.7 626480.4 823954.5 1340515.7 1562554.8 873179.8 1290670.1 874858.2 2427555.1 123162.8 1490454.9 1849918.8 1658794.3 1748163 419153.1 863904 1027369.3 1071697.3 1544438.7 988693.3 780270 1375308.1 1649451.2 1214102.2 890896.2 1460852.5 1325009.4 1443175.9 1734358.3 1012981.1 1524601.7 834646.9 2108781.5 1226432.6 3554007.6 1346318.2 1074708.1 1405606.1 1913372.8 1344617.7 1751340.4 1269445.1 915252.2 627706.3 1158183.5 881176.7 1364048.2 1463517.1 888693.5 1217207.4 1199443.9 1343338.5 584599.5 1274205.9 957235 1159821.3 1858551.9 967464.8 1737856.7 1956047.2 1668239.9 2018962 1143144.7 1434305.9 925370.3 1935283.1 912978.2 1265941.9 1357120.9 497517.1 424694.8 1481998.6 982343.4 842247.8 1930920.5 1247618.8 1177616.3 1385057.4 562995.7 749829.7 1144711.2 1231749.4 1085136.7 732255.7 1732128.4 1250158.3 1194134.3 681318.1 1702089.9 441198.3 1367076.7 1106775.9 1027231.3 1112123.4 1043583.3 1655470.9 1734227.9 747155.5 1255733 1637470.4 879344.8 1788891.7 2359138.7 1241064.1 1421818.9 2399275.3 1624143.7 2246950.4 1088100.3 1719620.1 871849 1327496.8 600047.2 1503410.7 1473245.3 1423056.6 582423.7 1126825.8 1790849 1437422.3 885873.6 1785414.4 1990425.3 1832796.8 845029.8 769728.8 819243.5 2797246.3 619474.8 1853702.4 1676694.9 1398944.9 1392132.5 1089777.6 1066001.3 980031 1652779.9 1064438.8 1350273.6 1267937.1 745927.4 1413664.8 728909.6 1721863.4 2112259.2 986775.8 748911.1 1429750.6 1410983.1 798310.4 1693389.6 781946.3 967638.2 1138863.3 1682260.1 1921921 1719773.6 2294121.9 1639754 2060545.9 1184721.8 813850.5 1540284.2 679218.4 1479110.4 2467923.2 1605755.4 1340234.4 1368582 1037381.5 1383642.8 2267718.1 1047541.6 1211264.3 853091.8 1269554.6 1050973.1 1495241.6 1307982.5 937953.7 1393817.1 2543752.7 1847170.3 812046.5 812441.9 723649.2 2000510 1052856.7 907676.7 1622808.6 1008307.4 1247422.7 1208989.1 2297751.1 1256638.8 1255249.7 1093630 729802.1 1175430.1 994041.7 514474.9 808878.8 1905568.3 2425485.4 1476226.9 1358252.5 277.1799_217.5 C09623;C10494;C17506;C20000 Buddledin A;6-Shogaol;Shogaol;Sugeonyl acetate;Onchidal;E()-2-(E)-2-Acetoxyethenyl-4-(22-dimethyl-6-methylenecyclohexyl)-2-butenal M+H;M+H;M+H;M+H Multiple NA;InChIKey=OQWKEEOHDMUXEO-BQYQJAHWSA-N;NA;NA 277.1799 217.5 3;3;3;3 277.2027_24.9 0 0 0 0 0 1625438.5 1047774.8 0 1493602.7 3766795.1 0 7858950.9 988357 0 997388.1 0 0 812522.5 2139109.9 3868315 0 2480393.9 713270 0 690084.1 0 0 0 0 0 1112164.3 0 0 1257508.1 627527.2 0 1449862.8 0 1788106.8 1262659.6 912842.5 1237354.5 5252575.1 725226.6 2315648.6 1073780.3 0 0 0 0 0 0 0 0 757780.3 3022914.5 600497.9 3518967.2 0 173979.5 0 0 843762 1007592.2 6342455.7 2770885.9 0 838036.4 6394755.4 2678735 0 809109.7 1356771.9 931106.3 0 0 1522897 668513.1 0 0 0 0 0 2635568.2 1842385.6 0 0 1495626.5 0 791779.4 0 919552.8 0 934109.1 0 0 2193105.9 0 0 0 0 0 0 0 3313093 0 1583713.1 0 170424.4 318147.3 985593.9 0 4211754.3 0 2551981 597358.9 0 0 2818923 853553 0 6223675.9 2779172.5 0 0 1698205.5 0 0 0 2069059.1 3730182.7 0 222612.5 0 1995417.4 0 16587.6 0 982679.1 3000986.8 0 1822436.5 0 150179.7 983892.4 4032908.8 0 0 0 0 0 0 0 0 0 1349913.1 0 0 697941.3 2140589.5 0 1006107.2 0 0 1215800.1 756216.9 0 568290.3 1487688.9 3653273.6 4546388.6 1637875.4 0 0 0 0 0 0 1683129.3 2964452 921055.8 6599725.2 290359.6 1409669.9 0 0 3452138.2 974414.7 1723650.1 6625422.9 1780383 846974.9 0 1802330.3 3659994.1 956100.7 0 0 0 0 0 0 1606819.4 0 0 1784582.1 0 0 630901 4558550.1 0 0 1929613 0 0 2036442.2 4668487.5 0 324166.2 856432.5 1905142.3 821450 0 0 0 0 4501479.6 2570425.5 0 0 726059.1 3938814.6 0 619678.7 0 653914.1 0 1676125.2 0 551952.3 0 0 0 0 0 0 0 277.2027_24.9 C07627 Primaquine M+NH4 Unique InChIKey=INDBQLZJXZLFIT-UHFFFAOYSA-N 277.2027 24.9 4 277.2163_26.1 6362517.3 26934350.7 36146223.5 36841367.6 11141795.3 29519170.7 18264992.7 20299558.2 36092390.2 40491000.3 44489810.8 17871173.7 6476388.3 3379274.6 14734752.2 16399594.5 6942013.6 15309631 23487475.8 21625802.4 24464500.1 19637406.7 14461791.9 17827292.6 14251294 42737252.6 41087273.4 18684352.2 23910466.7 35016583.2 9305372.8 21970489.2 48297381.5 18683035 4419338.4 35092146.6 23765958.6 14334490.4 13384155.8 11392884.9 21449691.1 22887644 25783110.7 14052074.8 29444510.3 30265579.2 21348408.1 13218149.3 36807594 35665163.3 34507622.5 29221589.4 41323653.5 42101190.9 13855712.8 11580324.7 13450520.7 15210871.3 16602567 37910098.7 7836506 33760832.2 11751672 13597715.2 8549146.6 26175962 33517696.4 16690486.1 26647654 13379790 32977886.4 14992806.8 22860546.5 13181978.2 43719701.8 40477195.4 6724502.1 27102619.7 20454988.7 24351388.2 16433023.9 17895321.7 12145491.4 15567147.8 21956823.5 30366564.1 23684166.7 10225444.9 36247000 10866920.4 10827318 20020604.2 13812345.7 9264155.7 16027427.8 21624764.2 48293561.6 40424628.9 37544875.9 33408637.4 31478040.7 40546703.9 40941250.7 18686645.8 26325409.5 15582598.8 16292888 8559530.4 24283094.4 25915791.3 11626086.2 27614120.9 17644532.8 13631145.2 41145450.5 8727910.3 33424986.9 23005196 10292279.7 32302656.5 12075980 32510103.2 24097759.8 36359284.8 24516684.4 13510965.4 12250094.3 16936096.9 20943619.9 18102721.8 6590709.7 42676543.2 18520963.3 32411469.7 9495852.1 20597308.5 11405514.4 69252.7 29271257.7 19745582.1 24529103.9 14926136 12796220.3 6646933.9 30065205 13763197.7 40023280.8 35902746.9 40441564.4 37321019.9 51432198.5 33000815.6 21931086.9 7289051.8 18224547.5 9030892.8 12631083.8 16072039.6 13572093 16692616.4 23201095.1 23541217.9 18323055.5 26818969.7 13642468.5 22494730.9 30822261 20088930.1 40758969.2 10848822.1 18206891.8 15608898 19237160.9 51728733.6 38080058 14376707 32518765.2 10433601 15956236.7 19024478.1 43934276.4 12571053.2 15592437 14547140.4 25349624.2 13150381.6 13619551.9 16486071.7 5731893.4 18464672.7 17948103.7 10961269.2 34475320.2 25259851 21286873.6 15353562.8 37819476.7 31033178.3 38691104.5 33743338.8 36021118.1 37553731.7 19493996.9 63598658.4 21802001.6 18044832 23917622.2 15273671.8 15384216.8 18506355.6 21441713.1 30642684.7 26212415.2 15263481.9 16220141.7 12956852.7 34407206 12407317.8 14084198.9 25492133.6 25273914.4 23982519.2 33942426.4 31254544.5 60124846.1 18896987.9 18070521.7 14925197.2 13411216.8 20099987.5 16776115.4 21718516.5 10895639.4 13068175.4 3298295.1 15320708 18895240.9 17905577.6 20608266.2 19929501.9 11401921.9 22527173.3 17289104.5 36496737.7 31601529.8 33494522.1 12252358.5 277.2163_26.1 C16300;C19042 Stearidonic acid;691215-Octadecatetraenoic acid;(6Z9Z12Z15Z)-Octadecatetraenoic acid;Kinoprene M+H;M+H Multiple InChIKey=JIWBIWFOSCKQMA-LTKCOYKYSA-N;NA 277.2163 26.1 3;3 277.8632_61.6 0 21606812.3 1505693.1 1720791.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1539353 3452905 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1760483.1 1285548.9 22533093 20452882.3 1310852.7 1584852 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1154734.8 1448937.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1396946.8 914966.4 23877315.9 21751560.4 1926503.2 1534620.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1860175.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1746091.7 1708067.4 26052059.4 17851342.4 981243.4 1257521.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2683648.2 1482544.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2554560.1 1600604 26548429.3 24895422.7 1773496.4 2037728.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1894929.5 2269290.2 0 0 0 0 0 0 0 1329271.7 0 0 0 0 0 0 0 0 0 0 0 1998274.9 1787081 24409347.5 0 277.8632_61.6 C13827 Chloroform 2M+ACN+H Unique InChIKey=HEDRZPFGACZZDS-UHFFFAOYSA-N 277.8632 61.6 4 277.9115_117.9 1890640.9 0 0 0 1949496 3470298.8 1937704.9 1809619.9 0 2195420.2 2722770.3 2067613.8 2689470.3 3688329.6 2636736.9 2596085.2 3060760.7 3421889.8 2564089.1 2030639.3 2127676.1 2180333.6 2551652.2 2089179.5 2501946 0 0 0 1818741.5 3392211.8 2262450.9 2722861.9 2240563.9 0 3030191.6 1498595.9 2146351.2 1954129.7 2154375.3 1602180.6 2611761 3053741.1 2802082.6 1968526.4 0 1457614.1 1847384.1 0 0 0 0 0 0 0 0 2187551.9 1804117 0 2796643.3 1487708.7 0 1261900.8 2638701.3 0 2946811.9 2849644.5 2703790.3 0 0 1688828.6 2976829.8 2756079.8 0 1876551.1 0 0 0 0 0 0 2501636.7 0 2596647.6 0 2308665.8 0 0 1632226.7 2447571.3 2907896.3 2129164.2 2584153.6 0 3197798 0 0 0 0 0 0 0 0 0 0 1843787.2 0 0 0 2934201.2 2453357 0 0 0 1799144.1 2312287.2 0 0 2858109.7 1764668.3 1990929.5 0 0 2456686 0 0 3140795.6 1149451.5 0 0 1499412.1 0 1576046.1 2112665.8 0 2390441.8 2629422.2 2167249.6 1980986.2 2093936.4 1949240.8 2803526 2020404.2 3315475.4 2790625.3 2126027.9 2915946.5 0 0 0 3073773.8 2532903.9 0 1803297.5 2377405.3 3112795.6 3041878.3 1996288 1012669.5 2643640.5 2774059 0 3100676.6 1831564.6 1586019.1 2910585.9 2705173.3 2841952.2 0 2549941.8 2004934.2 2960410.1 2365194.3 2746978.7 3077872.3 0 0 2507798.3 0 0 0 0 0 0 0 0 0 0 0 0 2430033.2 0 0 0 0 0 1585090.3 0 0 0 0 0 0 0 3179665.7 0 0 2292832.5 0 0 0 0 2402297.1 2911032 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1881612 0 0 0 1126359.2 2205877.5 0 0 0 2380939.8 0 2685141.2 0 0 0 0 0 277.9115_117.9 - - - - - 277.9115 117.9 4 277.9163_119 2526232.2 4595901.5 0 0 3430088.5 3984012.9 3901255.4 2520742.7 3717675.6 2413112.3 3894841.6 3402440.3 3021719.5 3663149.6 2510072.5 3892049.5 4671908.3 4649267.1 3982969 3153722.4 3589909.1 4080727.5 4471458 3363201.1 5147487.8 0 0 3717063.6 2220699.6 5087843.5 3368469.3 4212775.2 3505671.1 0 4539104 3700372.9 4122692.6 3756503.2 3070571.8 2820947.7 3358068 3389638 3536743.7 3039286.6 0 3618515 1926096.1 3980399.7 0 0 0 0 0 0 0 3537580.3 3957918.2 0 4308547.7 3564781.4 3232900.3 2754049.6 3764095.4 3793242.9 3827096.3 2820406.4 2577135.3 2255670.3 0 3445370.6 4520316.5 3170633.4 0 2753817 0 0 0 0 0 0 0 0 4353729.5 3156237.3 3099453 3295596.3 1993738 4679202.9 3256006.4 3558195.3 4298382.2 4674438.9 3271373.4 4931986.9 0 3095424.1 2927454 0 0 0 0 0 0 0 1872302.5 0 0 0 5347875.5 3800424.9 3859284.1 0 0 3021708.8 3386951.2 3385593.5 0 3625931.4 4061321.7 3016151.8 4343367.3 3831428.5 0 0 1778458.7 2861387.6 4467106.6 3870828.6 0 4448992 0 4225724.2 3247637.4 4122540.1 2730404.8 3950409.8 2933757.7 0 4628179.5 3496707.5 3682677.3 3264206.1 3627181.9 2969570.5 0 3526369.1 0 0 0 3558967.9 4441300.2 0 4229713.6 3134775.6 0 0 4266274.1 3466111.7 4122294.4 3981607.6 4002403.4 3287870.2 4401666.6 3832953.5 5238886.8 1804446.2 3319873.7 3215465.9 4543571 0 4071090.3 3970824.5 2875309.2 4097930.9 0 0 2918962.1 0 0 0 0 0 3607771.6 2202145.7 3310175.2 0 0 3386126 0 2718348.3 0 3328848.4 0 0 3252619.8 3847448.5 0 0 0 0 0 0 0 4379613.3 0 0 5216018 0 0 0 0 3475406 2384108.5 0 0 3508157.5 0 0 3212899.2 0 0 0 0 0 0 0 0 0 0 0 3371378.2 0 0 0 0 3798665.7 0 0 0 0 0 4925287.3 0 0 0 0 0 277.9163_119 - - - - - 277.9163 119 4 277.9183_18.5 91663.6 5600792.2 72171.1 1501837.5 70360.4 95133 116701.1 101430.8 112044.9 100680.5 81854.7 99837.5 83999.1 94766.5 91138.4 105697.8 108914.4 113712.6 104252.3 102962.9 96624.2 130373.9 96232.1 74849.2 82879.6 71118.1 41685.7 64702 92863.2 77317.9 102381.3 87735.4 91228.3 111278 57011.8 109398.2 88141.5 107428.8 105573.9 14064.2 67099.9 18857 47371.9 47749.9 0 0 50575.6 0 0 0 0 0 0 0 0 73358.4 0 0 0 23508.8 107491.4 0 54394.2 0 0 0 0 0 0 0 0 0 0 72728.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122057.5 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 105164.8 105021.2 169167.8 0 0 0 0 119024 147285.6 0 0 122837.1 0 154252.7 0 0 127811 125131.4 133347 0 0 0 0 0 0 2376319.8 0 0 0 0 0 27265.6 0 0 0 0 10303.1 5361 1438570.4 91433.5 0 30537 0 0 0 0 75633.3 0 15141.8 0 0 0 0 0 0 0 0 0 11092.8 48204.9 0 0 0 0 32689.7 92091.6 0 49507.1 0 20767 33232.2 0 0 0 0 0 0 0 2263323.9 0 0 915.1 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 24348.5 0 0 0 0 0 0 9961 0 0 0 0 277.9183_18.5 - - - - - 277.9183 18.5 4 277.9641_294.7 11031850.6 6451732.7 2805269.7 2636032.6 10150249.5 11330866.7 12518768.5 12343618.3 11381574.1 10601570.6 10229469.7 11067098.8 9733855.2 10464540.6 10227887.4 6359249.4 9676119.8 8996197.5 9938291.8 8447591.2 8474722.1 7667498.2 8142345 8093573.8 7507283.2 1559218.5 148118.1 4356737.6 5282312.3 5958967.2 6612709.1 6404435.9 6434673.7 6416510.8 5405872.5 6232283.4 6003863.3 6350701.1 6108021.8 5990546.2 6120021.1 5677603.1 5445727.2 5036357.2 5431621.7 5322163.7 5161463.9 5307062 2379431 764210.2 0 0 0 0 482650.7 4461415.7 5575034 8351135.2 6933462 8397818.8 7232377.4 8747521.9 7840979.5 9713945.9 8072742.5 9292855.6 8508147 8183955.9 4682257.8 7983765.9 8429622.3 7993762.7 7012794.5 7459673.4 0 0 0 0 5244018.2 4551394.9 3044358.5 1536608.1 6658706.7 2964013.2 5946569 3136283.7 6438824.1 7705271.9 3354400.7 5623058.5 6634965.8 7067826.1 5826288.1 5595981.8 6102991.7 6061178.5 5811323.4 0 0 0 0 0 0 0 2764430.6 2166680.6 374206 1602242.6 3305103.5 6417065.5 6366382.5 5130574.5 8053875.8 7927712.2 8705849.2 8225517.7 8445364 9068479.7 7957540.1 8063826.9 7598275.8 8432169.6 4286587.3 0 0 2841938.3 0 7249514.7 4882289.7 5368988.9 3830564.1 4211473.2 7884878.3 5793962.7 3649875.2 4876745.9 8325149.4 5901539.3 6617979.4 7614813.3 8041575.8 4212403.1 7205909.1 7179546.2 5061342.7 3764322.7 0 0 0 0 0 2018426.5 2676863 0 6846443.4 0 6891212.1 7267764.1 4027489 4602345.9 4185236.5 7338549.9 8099284.6 9450538.8 9177620.6 8119018.9 7930511.1 8509761.2 5611554.7 8427337.8 7642910.6 7599937.9 7455764 0 1901222.3 1636297 0 0 653316.1 6607554.8 6942476.4 4090648.2 5935869 0 0 0 0 0 589461.4 5620066.3 2741355.2 0 630682.7 2066769.7 5579786.1 0 0 0 0 0 0 0 2644071.4 4240672.1 1452020.9 1470484.6 1417061.6 1414763.4 3801812.1 9480139.3 8748681.6 6963645 5777273.2 4308001.4 4624630.7 6742111 0 4389652.5 7683679.6 0 7220763.9 0 0 0 0 4328576.1 0 0 5894547.6 0 0 7258926.5 6181783.5 3593747.3 6273608 7134995 7520080.5 0 6458424.9 6017854.9 0 0 7528872.6 0 0 0 3360066.2 277.9641_294.7 C16249 2-Bromomaleylacetate M+ACN+H Unique NA 277.9641 294.7 4 277.9671_51.6 7384888.1 2051204.9 2884247.6 3950543.7 5379682.7 4847660.6 2972194.9 4966272.1 3835927.4 5102994.1 4308945 4240075.6 4449195.2 6091718.9 4030501.2 2731134.7 3861102.2 5452825.4 4039008.9 5045631.8 3792092.2 5280001.4 2990241.1 3412445.7 3199153.9 1961072.6 1561280.5 2754907.5 5688454.8 5538994.3 4433941.3 4966462.4 4863375.7 4242315.3 6721320.9 3058125.1 3009400.6 2763465.2 3331519.4 4192205.7 2817906.1 7561393.3 3321782.1 4482460.7 3949544.6 5515831.2 4289626.8 3094787.3 2109699.8 2251747.1 3076560.4 2584886.8 2088867.3 1878084.5 4500272.2 4288497.5 4156223.9 5008590 4707690.3 5141034.3 5802395.8 7705304.7 3833946.2 4066920.1 6724724 4349534 4246614.6 4124541 4617908.6 3427526.8 7586306.5 4133173 3865520.4 3362197.6 3251629.8 2452332 4518898.2 5400420.1 4324217.4 5113500.3 2352612.8 6965483.1 5043947.8 3567113.9 3826861.8 4392250.7 3620677 4253828.7 4812181.3 3209226.5 4175948.3 2597574.1 3145775.5 3130361 4129188.4 3157691.7 3776864.7 1589716.5 1740322.9 2444609.1 2984603.5 2352973 3186009 3848592.8 3222654.1 3691177.1 5266493.7 4153501.1 4262495.2 5274854.3 4256982.2 4726838.6 4033301 3359101 4028973.4 3800980.7 3847395.6 4126793.7 4906662.4 3011209.9 4348381.9 4469353.7 3953211.4 2977261.9 5104546.5 4403650.6 4345689.4 3748718.8 3930680.7 5084176 3599364.3 3191514.5 4191075.5 4451509 3946930.2 12301790.1 3842178.8 6048941.2 3313565.8 3053972.6 3425131.9 3890231 3948029.8 3612677.8 4209628.2 4963672.4 3002327.1 2793569.2 3206798.5 3872187.6 2769732 2448872.7 4580046.3 5131832.3 3015996.2 4072830.5 2554120.5 3307483.8 3330326.7 5034644.7 5063345 3617471.7 2851826.3 3572929.7 5178278.4 4907194 3825332.3 3615454.3 3687888.9 2647896.3 3183440.1 2719203.1 4431403 1782013.1 1633733.7 2044778.1 4603769.9 4517162.2 5571397 5554785 4832499.7 5302599.4 3670245.6 3923174.5 6146988.5 5114422.5 4846027.7 5835218.1 5246652 7744466 3824579.4 4593316.8 5170045.7 5761431.5 5575928.8 4126650.8 2114126.7 1706653.3 2609108.8 2651134.6 1320702.3 2486797.4 4362039.3 3767398.7 5551060.6 4177278.5 5269341.8 4791557.7 4227393.3 3485679.5 3658165.7 4362351.5 4691428 5171227.1 6437485.5 3355119 4691842.3 4434920.3 5214551.6 4092575.8 3444253.4 6357532.9 2740609.4 826855.8 3778365.5 6070512.1 4382210.1 5310829.7 4050711.5 4329965.7 4587918.5 3578661.3 3997648.7 3482280.4 7603583.6 3515943.8 3574242.7 4815661.6 3447180 4641692.2 4779120.3 5194482.3 3411777.4 2613608.8 1531124.3 2278562.4 2909165.9 277.9671_51.6 C16249 2-Bromomaleylacetate M+ACN+H Unique NA 277.9671 51.6 4 277.9886_60.4 7215390.8 0 2379031.8 3390537.9 576157.8 6324654 1046535.2 1444022.4 1139391.1 824385.5 1090770.1 1272152.7 858620.1 1042483.3 1129065.1 1404904.7 1007628.6 949205.5 942022.3 868356 916062.5 1366209.9 1588028.3 2481595 0 2051688.7 1754525.7 1908980.7 958292 0 975257.3 5446343.5 994175.8 0 3425498.2 969846.7 699280.8 2256993.5 1400874.8 4221826.4 0 1320708.6 1591744.8 1462682 940938.2 867472.2 1449104.2 0 1804148.7 1818200.7 0 0 3761027.6 3199558.2 0 0 775361.6 0 0 0 0 0 1842551.7 621577.2 0 1604211.8 3917082.8 0 0 471338.2 0 1597088.4 0 2339592.8 2785963.3 3223736.1 0 0 0 0 0 0 1227177.2 736366.9 812042.5 797571.8 0 1803379.5 6749629.8 929682.1 650056.1 4480745.9 913153.5 0 0 737642.7 0 1665403.2 2187574.3 0 0 2884040.7 5027039.1 1255319.3 0 1341546.2 208802.7 0 0 0 3686491 770743.1 835991.6 713242.2 0 777262.7 0 1004270.9 2321149.7 1630518.9 0 0 0 3379969.7 0 0 0 1003124 576425 563342 0 1648194.9 1913862.5 678636.3 598965.4 0 1429603.5 0 485061.3 2710248.8 939340.9 0 1094206.6 2902018.6 0 0 3399218.4 2014457.5 0 0 3479231.1 4031665.9 0 1196247.8 0 651216.6 957327 775053.4 1132631.2 0 0 499716.5 0 0 3698134.1 1837886.6 450822.4 0 1287797 1893384.6 1020801.1 963359.2 1018809.9 3922144.9 3540558.9 0 2326493.8 990079.7 0 0 0 2781042.4 849932.9 0 983195 0 1048926 670840.4 1320343.5 0 0 1251096.5 0 0 345816 1029036.6 5321108 5106729.5 0 0 1652027.1 5246881.6 0 0 887003 2745542.8 0 0 917320.4 0 0 0 1986666.4 0 0 0 0 0 0 0 1007825.5 0 1790374.6 3688459.3 0 0 0 0 0 0 722761.5 0 689433 592433.7 0 686847.4 1140796.9 1271649.9 0 0 1003204.3 0 525306.5 4132393 4137514.2 0 0 277.9886_60.4 C18946 Thioquinox M+ACN+H Unique NA 277.9886 60.4 4 278.0573_48.1 2810241.8 0 0 0 2859427.3 5821454.7 6481657.4 12956220.3 5193632.4 2564680.9 7782080.6 7761328.4 2858086.6 11198703.2 5028959.4 7463617.9 10284345.1 4928798.9 5690287.6 8973609.6 1897143.1 3066918.4 5835496.6 5882834.9 4609244.4 0 0 1722243.9 4752501.7 8344872.6 10112698.8 11160678.1 1996510.1 2231035.5 12509052.5 3249935.2 6093499.5 4784799.4 7296817.7 2869615.9 4984034.3 7914638.2 4970229.1 6418201.2 2613541.3 3382190 4076534.3 3739933.8 0 0 860934.6 0 0 0 2357779 6622899.6 3672525 4560815.5 3349744 8192649.5 10920417.7 11939641.4 4347283.3 2477891.5 13920731.9 3228813.8 3831592.4 2307371.1 2713240.5 6916200.1 3896069.2 5206435.5 6809359.1 5507312.6 0 0 7656044.9 8169150.8 5323109.4 3569688.2 4650070.8 5255337.9 10746772.7 2831295.1 2889314.7 3472278.6 2526141.6 11373771 7435917 3455613.7 4166678.1 4981463.5 2537110.9 4344278.2 4170238.2 5741593.5 2489003.3 0 0 0 0 0 0 11972850.5 2877951.8 1957205.1 5990607.3 7806178.5 2612059.5 3465651.4 7882167.8 6181120.1 7850558.5 8212813.8 5628238.6 5095028 13012091.9 6294682.5 7877361.3 5658550.3 5868696.1 6084750.5 5058105.1 0 4076340.8 5887565 16444754.3 4709009.4 4800235.6 4292471.8 2439259.2 4885203.6 3595867.5 6776879.7 2302994.3 5095807.8 2989677.1 0 4876366 3329651.7 3427272.6 7411042.6 3764693.3 3642058.5 2620141.1 8637702.3 0 0 12584712.9 4545030.2 0 0 9856691.7 1929146.4 6399939.7 2044885.7 5649079.5 15563741 7672142.4 5973059.7 4724414.1 3457270 5002025.4 2163249.9 3980458.9 5922815.5 4737174.2 4297391.1 11584134.7 5777247.5 2822962.4 3681708.8 3281707.9 0 0 5705481.8 5360516.5 9558603.8 3040233.7 8202243.1 10443117.2 5073431.5 1887502.5 5265313.6 7067723.3 2239517.2 5908938 3554280.2 4644532.9 2222672.6 2754167 2032596.1 9359522.6 8507428.7 2197532.6 7445971.6 0 0 0 0 0 0 5641066.6 3190393.5 4289389.9 6440912.7 2610298.1 7342919 4031435 11408353.9 4202214.9 4388485.6 3792299 10733780.6 3883295.5 5254911.7 2856902.6 2959468.1 3034566.1 4140583 0 8424774.9 0 0 2904538.3 8010741.8 6213406.3 4264339.5 4492867.5 3352951.3 2128219.2 3706410.1 5384739.7 4886654.7 0 3985568.1 6357538.4 9290645.9 7649094.1 5566741.4 7640424 13488031.1 606071.2 0 0 0 2409551.4 278.0573_48.1 C00789;C04229;C04640;C07047;C07888;C08051;C08574;C13061;C13700;C18608;C18742;C19170;C20686 CDP-ribitol;CDP-L-ribitol;CDP 5-ester with D-ribitol;1-(Indol-3-yl)propanol 3-phosphate;Indolepropanol phosphate;2-(Formamido)-N1-(5-phosphoribosyl)acetamidine;1-(5-Phosphoribosyl)-N-formylglycinamidine;5-Phosphoribosyl-N-formylglycinamidine;5-Phosphoribosylformylglycinamidine;2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine;Ifosfamide;Isophosphamide;Cyclophosphamide;Sulfacetamide sodium anhydrous;Apigeninidin;Acetylsulfamethoxazole;Clofibric acid;Mecoprop-P;(R)-2-(4-Chloro-o-tolyloxy)propionic acid;(R)-2-(4-Chloro-2-methylphenoxy)propanoate;(R)-Mecoprop;Mecoprop;Chlorozotocin;(S)-2-(4-Chloro-2-methylphenoxy)propanoate;(S)-Mecoprop M+H+NH4;M+Na;M+H-2H2O;M+NH4;M+NH4;M+ACN+H;M+Na;M+H-H2O;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+H-2H2O;M+ACN+Na Multiple NA;NA;PMCOGCVKOAOZQM-XVFCMESISA-N;InChIKey=HOMGKSMUEGBAAB-UHFFFAOYSA-N;InChIKey=CMSMOCZEIVJLDB-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA 278.0573 48.1 4;4;4;4;4;4;4;4;4;4;4;4;4 278.1231_97.3 0 2100801.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161044.3 0 0 0 0 29110.2 1446446 0 0 0 3038975.1 577494.6 0 0 0 0 0 4332044.7 0 0 0 2870036.1 0 0 0 0 312243.9 0 0 0 0 0 0 382829.5 0 0 0 0 0 0 0 0 3762421.5 1248571.5 257386.3 0 6994287 391762 390455.9 950632.7 0 0 752731.2 128993.4 551521.7 303805.9 0 0 0 4269549.4 4899452.1 0 854533.4 1922229.7 7873549 452856.7 0 561382.8 0 0 267561.6 634037.2 304805.4 280840.7 0 0 0 197745 0 0 0 0 0 0 0 0 805842.7 0 0 0 0 617953.5 0 0 0 0 580431.4 0 512691.2 0 0 0 0 5061787.5 0 0 0 0 0 0 210092.5 0 0 368811.8 0 0 0 312017.7 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 139220.3 1629080.6 0 0 0 0 0 0 0 0 2344336 0 0 382020.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4587866.3 0 0 0 0 0 532204.1 0 0 0 0 0 747176.1 0 0 0 0 4733919.6 0 0 90392.8 0 0 0 0 0 0 0 0 579869.9 0 0 0 0 0 0 0 0 278.1231_97.3 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 278.1231 97.3 3;3 278.2073_77.6 3499135.8 4232755.5 1243258.7 1306674.7 727093.4 996390.7 4726950.9 1902555.4 1493719.2 8134165.2 0 538639.6 1523560.7 3395311.5 2994722.8 310624.2 980508.1 1319288.9 3907380.6 2353520.6 5342408.7 2220397.6 3522164.9 1057959.6 232259.2 1278322.6 1283270.8 3481642.7 1025533.9 0 993261.3 2138637.9 5162206.6 3925824.8 1167018.1 5148092.5 1416363.1 0 1521193.6 2573348.4 0 3640647.3 2346810.9 1614259.7 10739506.8 1054344.2 0 4438825.6 677003.6 869800.5 4085210.4 4481480.8 2116420.1 1996779.8 4621283 196480.7 4219674.3 5027989.7 4472278.9 1424260.7 1420743.7 1089676.6 453669.2 4806131 1468529.5 2058770.2 364947.7 1258703.4 5922661 1214057.1 848320.3 3595766.7 8434988.8 6168681.5 1347463.6 1313772.7 2591237.6 10935942 1793847 1511762.7 1938488.7 2024375.9 4595979 1538302.9 1396577.9 97905.6 2813433.3 1964752.2 2592040.7 0 993291.8 1465797.5 924306.5 4088156.5 2339459.3 1095909.4 3531900.2 863932.2 650616 3865736.8 3425463.5 1027923.9 1016496.7 1273033.6 540428.5 362946.8 1039600 4197732.7 533293.6 2361445.5 1716187 5205956.8 1054371.2 3446882.5 4094171.3 4818651.4 1192803.5 781616.6 4343410.1 453202.4 3729829.3 656742.5 0 1070314.4 2196733.2 1707818.1 7459718 2048934.4 2751095.5 1655604.3 2175081.6 9303719 2534040.2 990629.2 2285981.8 9472934.8 1217004.5 0 980855.1 1459142.6 1389116.9 4664008.8 4409894.3 1961066.4 2833425.4 1985517.7 1821818.1 1707748 7109633.8 6761003.4 2223707.7 0 2280910.8 3356945.6 7224647.7 0 8341234.5 2562657.4 1109440.5 0 1337332.7 831954 0 2229215.9 4785760.4 3085349.6 3983379.7 0 0 1313039.3 875340.5 1118879.2 1263719.8 986340.4 0 1286280.1 0 2346141.8 3080160.4 7810715.9 0 2312424.9 0 1606276.7 1321745.9 923113.4 7635471.7 1176570.3 4255591.2 531839.1 913758.8 3031151.8 1974568.4 987449.9 6688027.9 4817924.3 797390.6 1010479.9 2522779.6 3273394.9 744731.1 702971.7 2387032.3 0 1796402.6 2343150.3 979660.5 1480409.4 1113284.7 2442291.1 3706790.9 3099174.5 8432525.7 0 6479003.7 816192.8 2130702.8 1081797.8 0 1574269.6 3828994.2 8950270.2 917405.6 927000.3 0 2146461.3 1119785.5 2944969.6 1593948.7 1009729.6 753947.2 5514658.5 0 1315654.2 0 1430088.3 7004708.4 1672958.6 2059982 2543043.7 6410734.1 0 583706.8 3604320.5 6032608.3 1786098.9 1271874.4 278.2073_77.6 C16640;C17076 CAI-1;Cholerae autoinducer-1;Tridecanoic acid M+ACN+Na;M+ACN+Na Multiple NA;InChIKey=SZHOJFHSIKHZHA-UHFFFAOYSA-N 278.2073 77.6 4;4 278.2196_25.9 3922688.6 6005365.9 10896824.1 8004410.8 937151.6 4778169.4 1908804.8 2657809.3 6842031.8 6892486.2 8324737.4 2157906.3 337403.9 20381934 2532964.4 2094371.8 391603 821640.3 2109324 3783855 1905170.3 2218498 1964045.8 2164030.5 1030089.6 6779940.8 14667951.7 931379.9 3170690.3 5572727.9 0 2757276.5 9184231.8 2943009.3 0 5250355.8 3110282 1134728 997982.4 321226.5 3604505.4 3650115.1 4939611.3 1789515.8 3399394.3 5203420.7 2844363.8 1024372.7 8028848.2 7708430 5672944.4 3994763.9 4693805.1 4472640.1 2116637.7 1921543 2260413.6 2102253.8 3742823.1 5386854.6 6270555.1 4231818.2 2158117.2 1981512.4 1724358.1 3633735.4 4105493.5 2659747.3 2737393 2432517.2 4584509.1 2279556.2 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6896748.2 4732704.8 7513769.6 5679032.9 7563575.2 7472219.2 6752700.8 7610873.2 6575445.4 7206594.3 8887410.2 6571881 5068837.2 6078538 6269077.2 6638774.7 7173623.8 8064994.2 6266697.2 5659419.4 10402892.8 10574754.6 3476650 4074900.8 17941976.7 13569178.5 8470577.2 1308821.7 9112377.4 7906962.8 2644807.2 9620406.2 7848046.1 0 9383183.5 9543946.7 8067592.6 3124042 1645573.1 10795395.4 6666219.7 7575571 8003301 9102749 4818169.4 5394486.5 12130483.5 12373041.1 8721063.9 7136727.9 7783135.1 5671463.1 7837033.3 9236944.9 5508210.9 6967607.6 6678970.2 3204499.8 4153731.5 8672899.5 7226093.5 9900000.1 8369402.6 7148510.9 12475504 5183255.7 5721613.8 11076231.9 8161960.3 12115113.2 11710207.2 2104810.7 783049.8 12550675.6 13127952 11655060.6 5481118.9 9398345 8215746 7851922.1 4110522.6 5102196.6 8086345.3 11373318.7 9800343.1 10020404.7 5805257.6 8108670.6 7575692.4 9389616 10126275.9 5667837.9 7536048.9 4558430.3 6036220 11565091.8 7816239.6 5682183.3 8078548.5 9507875.8 5692800.9 9998806.5 6497322.8 3472792.7 9297513.2 8406868.9 8182349.9 9698023.8 1973728.2 0 1649288.6 8425483 6683590.6 5805551.5 11147661.7 9587077.6 6020025.6 7755272.3 14087703.2 14422393.8 1128480.6 0 14038858.9 6577044.7 6715201.1 9170541 4766613 6562350.1 4353472.9 10341553.1 7693947.9 4963517.7 5053955.6 5643555.7 7216633.5 6124009.5 3711804.4 7989577.7 3224584 6949675.5 11897001.3 5515344 9274979 6986834.5 9146896.4 13153622.6 9346983.6 7577755.8 5494583.8 11822363.3 8723598.7 7911530.8 6716699.4 8327811.4 9351883.3 6944466.8 10922203.2 7287768.9 14358196.4 9085848.1 10735714.6 4048081.5 8086273.7 10085881.5 5848629.9 6632594.5 7356017.8 10320099.9 14698128.8 14932106.6 0 1863010 9511766.6 9509624.4 6819851.6 5498869.5 9416643.9 8205035.8 8580143.2 8663595 10381248.4 5621360.3 8057243.9 7084362.4 7448803.3 9162762.7 7485081.9 7085260.8 7870794.6 7366568.1 6450991.3 8266736 6760450.3 7124254.6 9787791.9 9103368.3 7028155.9 8234724.4 7079812.7 8770590.3 8508447.9 6539993.6 5564082.6 8383349.5 7639384 7181031.4 0 6499043.6 7300564.8 9944043.9 7009093.2 6139227 8331908.3 4743374.7 7312836.8 8939912.6 9245170.7 1790959.8 30532049.5 278.98_65.9 C07937;C15242 Riluzole;8-Chloro-27-dibenzofurandiol;38-Dihydroxy-2-chlorodibenzofuran M+2Na-H;M+2Na-H Multiple InChIKey=FTALBRSUTCGOEG-UHFFFAOYSA-N;NA 278.98 65.9 4;4 278.9951_162 0 0 0 0 0 0 298381.2 0 0 0 0 0 0 0 0 0 984458.5 886770.7 0 0 0 0 0 0 0 0 0 0 1062931.5 1156565.4 854851.8 0 466490.9 0 0 0 0 0 0 0 881367.1 898214.6 1379196.4 0 0 728923.9 560894.8 1366264.9 0 0 0 0 0 0 703389.8 1002906 1175763.8 600755.7 1104271.7 686968.3 1866451.6 1892459.4 1378396.2 1226853.2 1307121.9 1195067.7 1536430.1 968540.3 1119745.2 1152815.8 1286085.1 1157613.1 971489.8 1220724.6 0 0 492853.5 971044 440778.3 747873.7 0 1062897.8 957730.6 916214 1335738.5 1333632.8 939408.9 637259.9 906379.7 814761.7 1143578.8 417610 579920.2 1338562.1 1357787.1 0 725354.8 0 0 0 0 0 0 356884.6 1055878.5 369681.7 1189824.6 1015968.4 1094276.5 1532121.4 1488279.3 1167735.5 1160060.3 1274163.7 1256055.5 0 824938.9 991859 824977.6 790301.3 501104 918528.3 750483.8 0 741334.1 1333353.4 0 930860.6 1181881.1 1112940.8 952329.6 467387 1176999.8 662463.5 929178.9 903671.8 1221591.7 0 1544608.6 768119.3 969097.8 576773.8 0 0 1264850.7 1700659.8 0 0 0 0 0 0 1185502.2 1181989.6 1310667.1 1358879 1055221.4 1124884.8 306060.6 1545102.3 1342447.4 1083255.5 0 493957.2 1485065.3 1159550.5 966214.6 963497.6 1168058.6 977713.2 771379.5 0 356208.4 0 0 330710.4 914795.7 0 570198.8 1342488.7 0 0 725094.5 707800.7 581812.4 0 0 0 0 1165415.9 965139.8 1186080 0 715700 0 1170851.4 0 0 0 0 0 0 883976 585539.9 772946 1388722.4 0 1136774 0 0 0 1437133.8 0 867263.4 0 1201188.6 642699.4 720841.4 0 840096.3 1472515.9 0 0 0 719440.8 0 1393064.6 0 0 681173.3 481808.1 0 0 0 0 1017401.2 0 0 0 1392310.4 369157.7 1401707.9 733458.2 0 0 0 0 278.9951_162 C02124;C11585;C14219;C14270;C19349;C19600 4-Chlorophenol;p-Chlorophenol;Parachlorophenol;4-Methylumbelliferone sulfate;4-Methylumbelliferyl sulfate;2-Chlorophenol;2-Chloro-1-hydroxybenzene;3-Chlorophenol;14-Bis(chloromethoxymethyl)benzene;Calcium salicylate 2M+Na;M+Na;2M+Na;2M+Na;M+2Na-H;M+H-2H2O Multiple NA;NA;NA;NA;NA;NA 278.9951 162 4;4;4;4;4;4 279.0934_105.6 1019575.6 1963632.3 2168131.3 1550324.3 842392.3 508730.7 808089.6 1136997.2 1308580.2 1247581.4 1071072.9 863971.7 1317430.3 1306651.1 316500.1 1716450.5 780533.6 598886.7 1067245.6 877403.3 1315327.4 489954.2 926185.2 811788.7 934881.1 2360226.3 0 1412707.3 1769999 1512782.6 834019.4 664844.8 546252.4 743699.2 986747.8 1327356.3 932114.6 546546.5 1072278 1219087.3 1141349.3 1650736 786798.2 1006947.9 861421.2 898811.8 1077216.7 1111909.3 1716735 2129670.9 2117218 1392867.4 2487058.8 0 571023.7 980633.4 705284.1 1035034.9 945635.4 869168 810231.7 983238.2 1052763.6 1477249.8 737610.6 1579584.5 670663 518542 1264283.6 1292488.8 1366134.7 1192616.4 787321.4 877202.6 2788968.4 2057726.7 1174487.9 1353228.7 1076548.3 722270 1103236.8 1331811.1 1354905.6 766692.7 606356.1 970413.1 655765.4 931275.9 1141992.1 536443.9 902782.7 1106918.4 1574282.8 1409203.1 720937.3 1004144 1140726.6 2098907.9 865351 2095816.8 2315603 1229423.2 1633125.4 561761.4 1281852.4 1974129.4 721492.2 660712 1546313.3 797097.7 782150.3 948232.7 1829437.3 1585004.5 929788.1 1334218.8 1233771.8 545760.2 1580395.5 727854.9 1584917.9 1450313.2 855940 0 857492 394122.7 894290 1080509.4 824547.5 724354.5 645351.9 416242.5 798867.6 830443.1 1315773.2 1707875 1370079.1 1031841.9 1088894.3 806451 900092.4 2007258.3 1061654.7 1443556.8 1147783.2 948143.1 2252285.8 0 1990173.9 1256137.5 0 147626.5 2212948.1 1527704.1 1308575.2 1479918 1277983.3 1119918.5 730181.5 1412960.3 1514588.7 1440095.5 1213432.5 809393 835467.4 1057146 1312598.1 1852250.6 900224.4 695146.2 942299.9 1508351.7 1611637.3 2239459.7 553906.4 529595.1 911476.3 1571684.3 1065321.1 686715.8 1944229.9 1448698.1 794008.7 1066721.6 277598.6 2048243.8 1248594.4 1823374.9 682844.8 840888.5 1362972.8 1390461.3 1257100.2 917745.8 1044692.3 1157360.3 1052807 778422.2 529939 1356911.6 1990247.6 2022507.4 258458 404477.4 1066126.3 1446102.3 1049474.8 879679.8 946770 983877.1 1365290.5 907034.7 1263800.2 741861 1471755.6 953255.2 1319756.3 1256691.3 1078089.6 965719.4 748369.3 1225180.9 1583812.4 2518685.6 627891.1 1315336.8 1275885.1 1541738.7 689877.4 1313175.9 1315552.5 1868022.4 1000310.7 1550926.1 328546.4 698816.6 761056.1 2226420.4 1675728.2 597495.2 1211556.1 2003691.2 1311691.2 1174659.3 0 1575953.9 1139163.8 279.0934_105.6 C19530 Sulfamethazine M+H Unique InChIKey=ASWVTGNCAZCNNR-UHFFFAOYSA-N 279.0934 105.6 3 279.0935_198.7 1258531.7 1148701.2 1166774.2 1787429.9 1990764.6 1550971.9 1569519.7 2232462.8 2255150.7 1653700.4 1847389.9 1384912 1835805.4 1035082.3 1104007.1 1711083.1 2230705.6 1933209.9 1791221.5 1297634.7 2191124.3 1550545.5 1527560.4 2021243.7 585162.8 2411171 0 1336043.6 2267649.1 2500329.6 1629103.3 1623134 1236359.4 1167446 1072060.8 1624773.8 1722499.6 869737.3 2926164.4 535567.1 992446.7 2512120.7 1313268.3 1362184.9 67662.9 1928904.1 1383013.3 2228804.6 1907162.8 2458144.3 1904737.1 2447062.4 820808.7 0 1107374 1162735.6 1684318.4 1785198.6 1914651.9 1670968.9 1886147.9 1436247.2 1352825 2073915.3 1535312 1010867.4 1129198.2 1062918.2 1799051.3 1809077.5 2471667.8 991221.1 906467.4 1131639.2 1302244.4 3194234.3 1995951.4 1384677.1 1764024.4 1328220.3 807541.5 1798992 1767708.5 1120555.7 572957.9 1821100.2 1919960.9 1555049.4 1941511.6 1802973.7 2557684.1 1440374 741245.4 1948031.3 2097065.7 1455907.1 1435365.8 3142315.4 1884371.2 2384200.7 2786782 1570596.4 3381191.5 1356195.6 1877473.9 1902975.4 1407955.1 1639486.9 2112969.3 2312167.4 1208608.7 1024224.7 1800527 1283857.4 1760758.7 1843715.3 1417712.3 1948743 1324167.6 1712052.2 1251095.9 1816784.9 841349.4 802794.7 449687.7 931865.7 1593256.7 1618690.3 1424482.6 2117611 1946759.4 1532483.7 1817934.1 1266030 751961.3 1728913.9 1631081.9 2160020.9 2473822.8 1532076.5 1359213.8 1889363.4 679827.8 1220329.9 1529944.5 1648074 2920767.7 0 822485 1123761.5 0 1516359.7 2538741.9 2417907.1 1912385.9 1964417 1594627.9 1250304.6 1593210.3 1377229.9 1882613.2 1753841.3 530550.6 1369339.4 2293399.5 1250156.8 1618129.1 1849614.1 591005.1 1267863 1459826.3 2202434.4 1104659.4 2069538.6 1035491.7 1400602.6 2360619.8 619549.3 818618.7 2000605 1861754.6 2099855.1 1660529.5 1690468 885458.1 2771383.2 2808311.6 1783139.8 1473110.6 450460 1552028.9 2238113.3 1874549.8 1818226.1 953875.6 1632782.8 1749384.9 1333843.6 2410498.7 1508797.7 2449947.6 2971186.7 1027691.4 1067383.4 2103325.2 2131661.4 974945.7 1853749.4 768368.5 1382841.2 2285932 1488155 1122744.7 1537028.3 1077475.6 1336977.1 1204720.3 2121419.9 1384798 1705134.7 1195662.4 2247853.6 1473798.7 2108907.7 1498335.2 1174444 1022104.8 1615315.6 2487969.8 1800525.8 910129.3 1576054.8 1101664.8 1926528.3 1525158.6 2129571.1 2793052.5 924030.4 1843222.3 1465122.3 1452456.5 1644621.7 1999136.8 2190420.7 965851.2 3601018 1953274.8 279.0935_198.7 C19530 Sulfamethazine M+H Unique InChIKey=ASWVTGNCAZCNNR-UHFFFAOYSA-N 279.0935 198.7 3 279.1017_92.1 1875458.8 0 0 0 2113693.6 0 1252424.3 1196626.3 918283.1 1084733.8 1340467.2 577826.5 725665 748758 975604.1 0 360530.5 0 1316033.1 455290.8 0 696384.6 685151.2 1639961.4 833881.5 0 0 0 879840.6 675708.6 394650.5 0 1212698.8 682997.4 712135.5 1270232.1 1042465.4 4441640.1 1019581.2 1038719.4 1138694 0 0 1018780.3 1247607.1 2703352.9 1163733.3 1191053.9 0 0 0 0 0 0 593661.3 734278.7 822974.4 817369.4 1536043.7 1375259.9 1138125.1 4401083 1302480.1 1061907.1 1572626.8 1527538.9 808590.3 1407292.4 1125226.6 1554511.9 4371925.9 639818.5 747870.2 949088.9 0 0 942979.9 1807985.7 1099723.7 1041741.2 1426982.3 2658797.7 1638420.4 1418189.7 1089310.6 1028580.6 570891.3 922017.9 792723.7 723956.8 1024944.2 1717815.9 821160.7 848148.3 803782.9 1278589.6 814239 0 0 0 0 0 0 422497.5 677638.1 1360925.5 623043.7 538765.8 1474105.8 782391.5 2343720.2 1753935.1 1076651 903427.3 1766650.4 0 960896.4 1609825.6 655334.8 291622.1 823334.4 3982690.8 230416.4 0 898897.8 0 1675536.2 1309353 1169213.1 837811.1 862865.5 2116000.4 641995.6 0 0 1128726.2 499352 0 1015552.4 1236743.8 733273.3 0 1328400.7 0 887164.5 1229370.7 1269590.5 0 0 0 0 0 0 1346050.5 1544402.3 0 0 1130703.1 916688.7 439491 0 0 1481958.6 0 779592.4 1417486.4 258993.3 2438455.3 765926.5 2373629.8 1223403.5 0 0 0 0 1201590.5 2285857.1 1660399.1 659773.2 1608762.8 1653899.8 819604.6 230063.6 577059.6 1819292.8 0 1289877.6 2836223.5 1873787.5 0 79502.9 990034.6 1207756.4 759184.2 461088.3 448966 0 0 489359.9 0 0 0 882060.1 816851.6 1679388.1 2428118.4 1307099.2 1164315.4 1288012.3 3149679.6 914456.5 650190.5 0 1547321.3 1080259.1 1532436 812636.2 2489427.9 996456.4 1497373.6 907859.7 1529598.1 0 0 1203801.5 1153754.4 1148251.5 1761735.3 442954.3 824064.1 665414.3 0 1653934.8 0 0 322102 371336 1210652.8 1543124.9 415301 278588.2 0 1027551.2 0 0 0 0 279.1017_92.1 C00921;C06975;C08731;C09505;C09650;C10035;C10054;C10267;C10272;C10287;C14720 Dihydropteroate;78-Dihydropteroate;Echothiophate;Xenognosin A;Broussin;7-Hydroxy-4-methoxyflavan;74-Dihydroxy-8-methylflavan;Dasytrichone;Calophyllin B;6-(33-Dimethylallyl)-15-dihydroxyxanthone;Loroglossol;Orchinol;910-Dihydro-57-dimethoxyphenanthren-2-ol;Pterostilbene;4-Ethyl-7-hydroxy-3-(p-methoxyphenyl)coumarin M+H-2H2O;M+Na;M+Na;M+Na;M+Na;M+H-H2O;M+H-H2O;M+Na;M+Na;M+Na;M+H-H2O Multiple InChIKey=WBFYVDCHGVNRBH-UHFFFAOYSA-N;InChIKey=BJOLKYGKSZKIGU-UHFFFAOYSA-N;InChIKey=LOHIEGDVOARVPJ-NSCUHMNNSA-N;NA;NA;NA;InChIKey=APIPFXZYOMIJQG-UHFFFAOYSA-N;NA;NA;NA;NA 279.1017 92.1 4;4;4;4;4;4;4;4;4;4;4 279.1591_26.3 42967325.6 2352594628 4839707032 4613478201 13462024.5 27067086.6 21123242.4 14038997.4 12699409.9 12778066.9 20607823.9 12260177 15707885.6 11714360.5 23785553.1 12697566.5 13656056.9 13640993.7 12656239.1 12859575.6 23623325.3 20421019.4 15599186 12199621.4 18776083.7 5202416291 5031420777 18019395.4 16803544.3 27022021.6 13129214.5 19310653.2 16532948.2 13734513.3 13874631 25980952 19460648.2 14111869.2 13017850.9 16760643.8 29311909.8 21236830.8 17214963.9 20073016.8 16859115 12624608.9 14620465.6 13129486.4 4735188722 4825910011 2532964183 2309520088 4861802675 5120660452 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4880366166 4628849324 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4701470604 4496826031 2253139894 2166231011 4977138232 5006092051 33803696.1 34484223.3 38308081.9 32477248.8 33751674.3 31299506.7 40109878.6 31280838.5 31788830.1 32640667.7 39496223.9 32363488.5 31082099.7 31076902.6 36633397.9 39670919.2 31663562.4 33364408.4 37336033.7 32284482.2 4872010260 39430815.1 35153907.5 35660905.2 31866454.8 32279013.4 42786747.9 32421747.1 33064831 34665458.6 31899654.7 32424642.7 32724651.4 33350526.9 40293907.9 34207120.9 33083040 32558020.5 32196113.7 34981414.9 36033657.8 37819509 32819848.7 5387030347 5379738865 2871687996 2419147894 5530715216 4411455148 7280583.3 0 4837351.6 12094310 17182472.1 2053027.7 628059.7 3943524.4 256196.3 7135190.3 143609.9 550214.2 7951898.8 5091343 676225.6 7669549 1304561.7 1129908.3 2331377.2 2513605.1 5285562.6 5510986085 4587720203 3886765.4 6738195.7 397548.6 1349412.3 1188900.3 1580612.2 2853466 3807344.5 46404.8 4215533.8 7723407.5 2594688 709522.4 46148.9 1273166.2 3920118.1 1628375.9 832284.5 3729246.8 2706109.1 3518888.9 4964831332 3728786613 2315652698 2487353229 4973509156 4781233013 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4594480792 4546132039 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4827238164 4743546134 2250457574 18810226.4 279.1591_26.3 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 279.1591 26.3 2;2;2 279.1592_228.8 20191090.6 21628120.1 22745430.9 30317945.4 7182520.9 29631272.6 42964479.2 11170269.6 11969349.6 5357616.6 21056170.4 11745534.1 9562774.7 1289123 17415975.5 18933465.4 8518415.2 3175220.4 7724315.1 10854089.6 8953526.3 8762844.5 14485701.5 13704179.3 12988835.1 54720036 33164188.1 29733447.4 13249516.8 23517862.1 27220367.2 25255229.1 26145338.8 11019602.4 50584328.2 12955248.3 7329921.9 11179571.3 1968291.1 16311174.2 26096947.4 24046733 3150684.4 21032697.6 8720954.8 15431876.6 15894623 8037626.4 34280581.2 43166599.7 32621213.5 25202788.1 62806565.6 53632049.1 20613814.4 36793496.6 7667064 31029173.3 19949046.7 8898021.5 17392340.4 18861280.8 10570269.4 13796275 6621762.5 28068218.6 13159416.9 11775574.1 12094291.9 4858995.6 15179702.5 19214644.7 9677270 24928927.3 28411093.5 39969935.3 9325524.4 13178083.5 3750368.7 16596421.1 16040889.1 9284028.1 11248731.2 17371089.1 11121409.8 10537398 17597003.2 14843023.5 7755848.9 8313742.8 16393629.3 12525379.3 13239756.4 8786889.7 4956254.3 15519598.4 8200104.3 36391575.3 32624837.8 32323242.3 34676205.1 36523153.9 42232208.2 1841856.9 11024396.4 25085736.3 5009900.5 11158023.6 23816977 23799284 13585693.1 4110448.3 2251760.8 24297366.2 9508264.2 8981866 12569382.7 978305.6 11142245.2 6393330.6 23875522.1 22494110.2 7536510.7 20722414.3 19449805.9 3044723.1 33744946.9 6252182.7 14017169.1 12998566 20827590.6 28872290.1 0 11270965.7 16014816.8 20190777.1 24965603.7 40947112.3 13691350.6 14444254.2 15013744.8 18754192.7 21088782.3 24161297 9170144.5 16650258.5 34492149.1 34224504.3 60341493.3 24386023.1 35373385.6 56127273 7982557.5 37686858.8 18680527.2 15239014 27307802.8 15605954.3 3038235.8 16279043.4 17018135.8 19469034.4 28421641.2 13137698.9 4634903.8 20099496.3 5604294.5 28861678.1 11524793.8 7760528.7 24800008.9 28745907.6 8060527.8 26967993.4 48977202.2 14772064.1 4155262.7 13863089.4 8447512.8 21682056.2 9212460.4 16242255.7 20963549.5 23200530 21215217.8 5863983.8 2464991.8 8822081.1 8454655.4 3830735.5 12438670.8 18832073.1 9049696 12617246 7701029.6 14783907 42674981.3 31878252.9 40949675.3 41395904.6 37292585.1 42623280.2 18590013.9 6584548.5 0 5259772.7 29340734.3 33610236 7180830.6 1573149.3 26929335.7 20344823.6 45159732.4 6067510.6 0 10681605.2 26443048.6 16099552.1 0 0 16900585.8 14335620.4 22992250.4 28957195.9 21514682 9541607.1 20446569.4 17963967.3 18649112.3 18790187.8 12866908.8 23565611.5 6729023 19076677.5 12319433.3 15776966.6 17794555.2 22835554.2 23262789 12697419.4 6461408.4 17707471 14683680.2 27490252 33174330 41396421.8 24987377 279.1592_228.8 C01555;C08094;C08202;C08487;C08797;C09674;C09822;C10921;C10976;C11950;C13714;C13717;C19553 Apramycin;Rimantadine hydrochloride;Bethanechol chloride;Ethyl tiglate;Ethyl 2-methylbut-2-enoate;(E)-2-Methyl-2-butenoic acid ethyl ester;Cucurbitacin E;Graphinone;Ovalicin;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;Yellow OB;1-2-(2-Methylphenyl)diazenyl-2-naphthalenamine M+H+NH4;M+ACN+Na;M+2ACN+H;2M+Na;M+2H;M+H-H2O;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;M+NH4 Multiple NA;NA;NA;InChIKey=OAPHLAAOJMTMLY-GQCTYLIASA-N;NA;InChIKey=NESRXFGQJARQNM-UHFFFAOYNA-N;InChIKey=NZNMSOFKMUBTKW-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA 279.1592 228.8 4;4;4;4;4;4;4;4;4;4;4;4;4 279.1704_31.5 8749471.9 33200956.8 40349249.6 38917200.6 24704595.9 11457474.8 13730884.9 24134127.3 34256532.6 13437789.2 9543561.5 10167919 13547618.4 9770275.6 7527074.8 32643208.2 7688464.6 6072451.2 81827238.5 12607387.4 6806820.1 12273609.5 9458688.6 13233458.2 6033569 36640459.7 34169728.3 69230029.7 14625855.9 9179914.8 7138576.9 14310713.8 9314208 10993485.2 6893189.4 16353894.2 11504109.7 10620471.5 15277146 15211934.1 18064033.1 10804759.9 6333220.3 41694958.4 13842630.4 13653597.9 38497039.3 13187374.2 38217517.6 38112622.4 33628496.8 34557745.5 35971315 35928535.9 10854815.4 28009284.7 14619195.6 24843385.5 11857426.6 10357930.6 20053740.8 14752171.1 34293930.6 15251791.5 24069600.5 9701523.5 8616255.6 7358448.2 17416309.1 39255852.1 10119332.4 11001224.1 5877820.1 35008473 41025460.6 35607589.8 5723667 6098223.3 0 27479223.3 7886851.9 28306236.4 2721930.9 31015136.2 8352035.2 10550738.8 5009504.5 13327961.5 8582746.2 11018818.9 1130075.4 6119981.7 22726593.3 41306175.4 69375058.8 6993494.9 13190988.3 35632259.2 35647987 36305299.3 31157035.1 31403103.4 29588798.8 30425375.5 29162705.2 27604088 18088735.1 76997076.6 11050328.3 10857783.1 7544918.7 12310825.9 10692584.2 14565976.3 27521248.6 7609042.3 39654790.8 5412973.9 21290686.8 16045011 9041578.6 8300346.7 16032130.7 32032586.3 3270720.7 25092483.8 15241590 52467030.7 16177486.8 23191903.3 3855600.5 17525729.3 23777962.8 7239654.4 6766050.7 9049005.3 5969222.8 0 61740590.4 21089331.5 8414287.6 7916291.2 1218301.3 18503091.1 5310851.2 26984285.9 25404773.8 22889312.4 31226261.2 23543793.8 29052404.6 19376707.4 5999542 8484634 6014863.9 17701766.3 16056696.7 17972443.9 6296733.2 11944948 18679066.7 30515895 62111279.9 20158900 12250027.2 9224680 7015240.1 12661913.4 12642048.1 33107323.1 9539027.6 12465161.4 12931728.6 26720571.9 22096421.3 44694850.2 88698350.9 12901086.4 65246532.4 14659828.7 12605999.3 12946141.9 11298155.2 46907725.3 9479825.5 18276338.9 10950494 32409366.7 12534797 11789612 42942189.8 40369824.7 9346854.3 11292141.6 11575387 11787371.9 18626660.9 16108142.7 25204901.8 29979622.1 26020130 22411821.1 11471043.5 14004193.5 13081647.8 12894528 10274106.5 35400613.2 21234098.9 9253662.9 38513352.6 62302498.4 14563010.8 30627816.1 23675897.6 12718152.7 16288340.8 13286793.3 15403603.9 11579488.4 17602039.3 13147212.4 26541937.8 24722130.6 12529002.3 14009262.5 11410338.7 16417620.9 104191025.6 11812107.3 11713342.8 6181813.6 16717334.2 60496451.5 0 14217189.7 22157969.3 11881951.5 12071300.9 12765095.5 10240095.3 10401526.5 14481511 24191743.6 22632916.3 24592326.9 13852811.5 279.1704_31.5 C01552;C02453;C09445;C09604;C10278;C10626;C10853;C14239;C15462;C16705;C18830;C20457 Amastatin;Phenolic steroid;Gigantine;(-)-Pellotine;Pellotine;O-7-Angelylheliotridine;Rivularine;Zinnimidine;Cochlearine;3-Deoxyestradiol;3-Deoxy-17beta-estradiol;cis-1346711b-Hexahydro-9-methoxy-2H-benzoaquinolizine-3-carboxylic acid;Anhalonine;O-Methylanhalonidine;Ethyl 3-(N-butylacetamido)propionate;Ethyl butylacetylaminopropionate;68-Dimethyl-6789-tetradehydroergoline M+2ACN+2H;M+Na;M+ACN+H;M+ACN+H;M+ACN+H;M+NH4;M+NH4;M+Na;M+NH4;M+ACN+H;M+ACN+Na;M+ACN+H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 279.1704 31.5 4;4;4;4;4;4;4;4;4;4;4;4 279.1915_63.3 9730044.7 13729277.7 10085608.5 8990300.5 9116044 15171796.6 17191522.3 13447115 18079609.9 24176827.8 11938390.6 10435611.3 8849490.6 10819572 6910306.1 10711337.8 14889652.3 17595848.6 30570366.5 16845339.2 17101532.5 20346882 8970154.3 11242035.4 14365697.5 8541183.5 7886816.4 18043334.5 17255493.4 9431258.6 10464522.1 11936361.3 14468219.6 14846259.4 12034135.3 9683504 14828755.6 11105247 8984294 10045926.4 12739441.5 17197522.8 7865318.2 9285562 22697649.1 9909202.3 5834685.8 5201311 11853212.1 9424900.2 13720597.3 14319312.7 9619065.9 13817954.2 16445667.6 9398572 9752873.1 8821290.1 8064223.6 13808280.1 11356412.2 7906582.5 8086401.2 16442943.3 8199061.4 13164229.5 11103537.8 6712911.3 10034026.1 16759041.4 10252449.9 8920655.7 28036353.6 14729905.1 9852712.8 14119637.4 12122178.1 18233161.5 7838555.7 13928342.9 8309322.2 13926163.9 9997027.1 7176487.4 17094959.3 8500314 14877625.3 11479819.9 19026713.8 11542903.6 7670150.5 10123377.1 16234528.9 17056619.1 5142596.2 12053257.2 10517846.9 28319305.9 17602618.1 18754757.8 13848148.5 13024069.1 17394305.1 24245924.8 21794464.4 15862105.3 13372500.6 10413865.5 7250179.9 14156837 11549215.2 8896253 17905662 20518722.4 12816597.7 16272407.2 13522000.4 5877365.5 8511913.3 14388361.5 9784459 5506671.8 9735712.7 16573681.4 11953966.5 8058439.2 16034650.2 7361938.5 3848521.6 14003718.2 9820812.4 20833374.3 18285470.7 14633928.3 14592480.4 16864483.2 12762647.4 0 14702505.4 5874366.4 9815720 16436909.5 7909868.6 10297031.8 11505042.7 14685683.9 6207222.5 15806427.7 11034184 17334876 10005348.1 8662942.5 14999359.8 13878361.9 6996327.5 11271531.2 7623964.9 14431620.1 13116892.9 10315243 15386503.3 13023847.6 6710255.7 13430124.7 15514368.6 13308717.4 16451148 6031308.2 9069011.5 10760696.1 11263636.6 12324310.4 12979990.6 12426667.4 11772942.7 15393560.3 7482383.5 11033781.5 18705484.1 15900535.5 11562099 10819172.3 5239640.4 13677837.3 5917997.1 12534004.4 10740039.9 14286788.9 17698773.6 10800869.7 10146187.3 14555243.8 16261371.7 15702188 31095369.9 11122247 11169641.3 28564016.6 21419766.4 15388302.1 10270239.5 12302722.7 11230239.4 8961324.5 9363363.7 9113110.6 9158694.8 12987624.8 14006317.9 17961490.8 7033723 4776267.9 13915314.4 7207915.9 9124644.7 9631285.4 19452938.5 15385950.2 10136295.8 11327898.6 12520517.7 11420429.9 11960999.2 10232712.2 11437774.2 9913795.3 15163681.8 15011521.1 14467976.4 17534237.9 17692754 23767737 8326722.1 7273618.5 5086971.6 13108910.9 24102764.8 12896752.3 17576504.5 11501914.1 15041174.5 19501283.5 5039003.8 15822911 17293643.8 25037894.3 10890807.5 279.1915_63.3 C17486 Coryneine M+2ACN+H Unique NA 279.1915 63.3 4 279.2025_86.8 1978730.3 17143882.9 0 0 1736831.2 1317143.2 11048777.8 6873896.2 0 2070816.2 1353004 1231163.5 0 0 1193682.2 1081743.3 1311063.4 1634600.2 1457214.5 1543853.9 1349709.8 1564805 1448239.3 1115181.2 1395572 0 0 3041060.4 2675702.2 1567553.9 1273184.6 1326070.8 1921317.2 1112430.1 1828702.2 0 0 1228065.4 1379818.3 1176908.7 0 1130022.9 0 1376591.7 1461082.4 1718210.3 1484501.3 4558534.2 0 0 11207616.9 6495694.1 9400203.1 5064072.6 783717.2 498574.4 676742.2 805223.7 1665834.6 930723.7 1878655.4 2734939.9 4650967.9 2787727 2315269.9 1699269.2 1671167.3 1036677.7 831756.4 1641539 1366122.9 842701.8 1675265.5 1763160.2 16353339.8 12848196.7 2222878.7 4356810.4 1134039.3 2221495.3 719783.5 3337595.7 2207865.4 1596715.7 662812.9 1351143.8 612268.1 502618.1 987951.8 284342.2 987623.9 232421.7 4991592.5 788853.1 2162315 2634151.9 1352604.8 9585439.6 8416861.3 10564504.1 7389705.4 5782270.4 11020882.2 1048912.7 1594985 940393.5 1940547.5 1359348.3 7861653.4 3736637.6 1237903.9 2881377.2 1665684.5 1585568.2 2385355.6 4338052.5 707125.8 584569.1 738250.8 779777 745930.1 928046.8 993072 6253038.6 990553.7 1630276 2628467.8 798832.3 2467927.9 1614357.7 757925 1211593.4 949673.6 1313673.6 749512.5 2164408.8 4341754.7 0 1073260 730985.7 4012805.7 1521710.5 1036871.9 425894.6 1084005.7 3544179.7 18630620.1 0 11193854.6 4818725.2 0 0 376663 0 5155097.8 0 0 0 151084.4 973696.4 1211648.9 1741899.8 0 6513618.3 353646 928588.3 1124521.6 778423.5 985697.4 729498.5 6165615.6 682414.1 6095707.9 0 0 154710.2 1329858.2 2912745 1450949.4 6540841.7 7287321.2 0 0 693071.5 2144745.9 1253231.3 3440258.8 348202.8 1600098.3 0 1736362.7 1155290.8 613815.5 5876136.7 785981.4 5760673.1 0 0 14761834.2 17303070.4 7008075.8 8685395.9 2180740.8 2493403.3 2165248.4 1304985.3 3033536.5 1849524.3 535069.8 0 2180377 4229323.1 1317663.6 2169917.6 1399716 1568626.2 1372044.6 569572.1 4291729.1 1568764.6 3366534.1 3207082.3 6130162.6 5481925.3 426856 2219621.7 1384371.3 5008930.2 2686995.6 1500736.6 247872.3 1759767.9 2043220.7 0 4439805.7 0 11156006.4 1392854.7 0 20989.9 337901.5 5665255.6 5649239.7 0 0 699840.9 0 279.2025_86.8 - - - - - 279.2025 86.8 4 279.2319_26 80182051 182201179.5 260741177.7 240973219.3 99338734.5 335433293.8 235677755.5 199519675.4 275332340.8 409514291.9 154181517.7 177379540.1 68912715.4 64343539.5 160377757.4 167008291.4 108842306.5 120954923.1 216384686.6 167349762.8 260703037.6 203630927.5 208559086.2 132076097.8 160696106.5 288943952.8 267175674.8 157787829.6 204812442.4 148166978.5 125743391 202199940.4 265484856.6 194014048.7 68370071.6 195154035.9 161435222.4 163283849.4 139652597.7 103860114.2 163005293.5 221220159.2 260271856.4 122275169.1 334010459.9 348450909.2 223878958.1 144887060.8 260561590.5 255984866 236685645.7 206611274.6 272941205.4 279925024.7 131092970.3 150214496.7 151474865.3 148765773.6 134735038.3 190959661.9 78160796.2 235658116.7 151499703 124678761 85688286.7 216350699.2 271271550.6 148911197.3 228001264.9 125852372.2 224755226.2 135748924.1 201041477.2 136520857 303689929.9 298116765.4 71233766.5 226719269.4 282586725.3 260560646.4 161860743.7 191774435.4 102063523 159482547 244843236.1 254507330 268961047.2 91181103.9 189797907 93916930.8 107365534.3 181967583.1 124042614.6 94918835.2 186161524.2 289978326.3 437280707.8 271423494.1 253084562.5 225042017.1 189048691.4 243431950.8 249183067.7 193125994 244621380.3 162861189.4 137001524.5 119708795.9 233517132.8 301850353.2 127451089.1 182698582.9 183576349.9 181749796.2 294887245.7 104921314.5 292881016.8 141453229.8 135632328.3 304158420.4 88430552.8 201610114.6 248550828.1 237597671.1 235601165.2 129124242.6 135500409.5 185659183.8 193621150.5 224104457.1 87616779.9 392445604.5 140041649.6 220424647.3 107580885 195064384.7 104603978.7 7022722.1 264203645.4 203895837.5 241447120.2 161086082.5 88552706.6 70024892.2 304161050.3 131031140 217820116.2 210570898.8 258504527.9 227838398.7 234048857.7 221354905.9 194596334.2 54225236.2 148497920.3 85076871 158663795.2 127906806.5 114000968.7 140662609.9 178787886.8 248528961.9 141040096.9 250478449 94105822.2 210945657.8 258024624.8 169018132.4 366652150.9 137033585 186347290.8 174725578.5 159121782.8 313361793.7 281754016 110163702 244370015.9 104657584.9 186257733.6 167575617.8 437970790.7 144083273.9 133410966.3 175464617.2 182504911.4 138570669.3 167715609.1 188475038.5 81317295.9 154327692.8 201226814.9 100969948.6 322911147 199049333.3 235986307 146984436.3 277752780.3 224623992.4 256566494.5 229668921.1 248126925 252179775.2 217916888.7 411868014.1 198300367.5 196137858 191201559 127187269.6 143003565.9 152596525.1 159107817.6 213142864.6 287185949.1 145509502.7 196702017.6 126324504.9 324441408.7 159940924 118884201 257656821.6 305429378.4 196359454.6 219405393.5 209455706.1 403110175.9 171519361.1 130877183.1 161079008.6 161566840.6 154802227.6 204369817 177730417.4 98768750.2 141791418.4 0 151676244.8 168969102.7 174472232.1 150374612.1 192657231.7 87169156.6 245815872.4 177674165 215697988.3 202779692.1 234705131.8 98050900.9 279.2319_26 C06426;C06426;C06426;C06426;C06426;C06426 (9Z11E13E)-Octadecatrienoic acid;(9Z11E13E)-91113-Octadecatrienoic acid;alpha-Eleostearic acid;Crepenynate;(9Z)-Octadec-9-en-12-ynoate;(Z)-9-Octadecen-12-ynoic acid;Crepenynic acid;(6Z9Z12Z)-Octadecatrienoic acid;6912-Octadecatrienoic acid;gamma-Linolenic acid;Gamolenic acid;5beta-Estrane-3alpha17beta-diol;19-Nor-5beta-androstane-3alpha17beta-diol;Punicic acid;cis-9trans-11cis-13-Octadecatrienoic acid;Trichosanic acid;(9Z12Z15Z)-Octadecatrienoic acid;alpha-Linolenic acid;91215-Octadecatrienoic acid;Linolenate;alpha-Linolenate M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=VZCCETWTMQHEPK-QNEBEIHSSA-N;InChIKey=VZCCETWTMQHEPK-QNEBEIHSSA-N;InChIKey=VZCCETWTMQHEPK-QNEBEIHSSA-N;InChIKey=VZCCETWTMQHEPK-QNEBEIHSSA-N;InChIKey=VZCCETWTMQHEPK-QNEBEIHSSA-N;InChIKey=VZCCETWTMQHEPK-QNEBEIHSSA-N 279.2319 26 1;1;1;1;1;1 279.6468_110.4 2786688.6 7252576.5 5768958.9 4435574.6 3171412.8 4674839.8 4347631.8 3674925.5 4619073.2 4819466 5895584.4 3339199.2 1980338.7 5083034.7 4289482.6 1488961.6 1669720.3 1545071 6940993.1 2668118.7 2958993.1 8731345.7 4041993.1 889513.1 869897.8 5112143.8 4225640.9 8563012.7 7535667.1 1787206.7 2274861.3 3258706.4 2901162.3 3137498.2 6009935 2372482.8 1087203.4 2545126.2 5902071.6 468951.8 4876788.5 2371388.7 128604 3142597.3 6738325 4011533.8 3710706.8 5852064.7 4725034.7 3474395.8 4828174.5 9446897.4 5457149.3 0 3762524.2 1660527.6 3300438.3 5964988.1 2700765 2681581.8 6061651.5 4644001.1 4831514.1 2371699.3 6502990.3 3145082.9 1804558.8 3045861.1 3248042.9 3907503.2 3247435.2 3475972.4 1511340.4 1909773.7 7185989 7253457.4 3803207.3 636853.1 4046422.1 1731546.9 9062127.8 3063922.1 1990913 3056532.8 5761893.5 4156387.8 2646439.1 2414838.8 764446.9 2291175.3 5579275.2 8446954.5 5553516.6 1739466 2521061.8 3353506.6 3820263.1 3307796.5 3645462.7 7155116.8 3455622 5086264.8 4463366.3 3273235.2 4149743.1 4480616.7 3187024.3 2241187.7 2955718 4057066.2 3292972.3 6732750.2 2413136.9 5290470.1 2932395.1 4439245.1 2335636.2 3357065.9 2908984.7 2791806.3 2198344.5 4711058.8 4491586 2564209.2 1314528.1 3794787.7 1583906.8 4642918.1 2772601.5 3346009.1 3011661 4291480.1 3522935.1 8022884.1 2939786.8 2972393.6 2889821.1 14974678.9 1571491.7 3441288.1 2602866.3 5721746.2 4169627.2 3122498.4 5003310.7 2635762.8 4166327.9 7803165.3 2388061.3 2174205.6 1523553.9 2814520.9 2147238.1 2012232.4 1388804 934640.5 2096247.2 4420529 2924609.2 1455969.7 209425.7 4447721.3 3166313.4 5399152 5614885 5962862 1692494.3 2114239 5636940 4750720.2 2140813.6 4980385.8 2742040.2 6347576 1904168.6 7679974.5 5001468.9 3880641.2 2209488.9 4126217.4 9005981.5 4088205.2 2646692.1 7177514.3 4038107 2595624.1 7274904.4 2723506.2 6905703.5 4886770.4 5167110 3516954.8 4403382.6 1045699.6 2055692.6 2269726.9 5818379.8 3885299.5 5173707.3 9708574.8 5205660.1 8986237.9 3407067.8 4281289.3 4723268.3 4602061.3 2255124.9 3571387.9 4686081.5 2644347.3 5121587.8 5350987.9 3251978 2157120.1 5208503.3 1997980.6 3940936.3 5688609.8 5121833.4 4408501.5 2074250.5 5021146.6 7995398.9 6041088.4 1170078.4 5144800.3 879566.6 3540722.3 1657449 3322497.7 2455307.6 1710439.5 1732221.7 2349488 17248.3 1432097.3 5478754.4 6649594.6 2669404.5 3312631.1 4207848.6 3014969 2383538.7 3276317.5 1988160.5 5632070.4 3667559.2 279.6468_110.4 C13547;C17889 Norcholestenol iodomethyl (131 I);Norcholestenol iodomethyl ((sup 131)I);Eriojaposide B M+ACN+2H;M+ACN+2H Multiple NA;NA 279.6468 110.4 4;4 279.9468_68.9 3918031.1 2759547.3 3668342.4 3303000.3 3486332 6615693.2 6418335.7 4637811.8 6260160.6 5965709.5 5535498.2 5464217.5 4495045.3 5322988.7 6958137.5 5953424.5 4943453.5 5305136.7 5880512.8 6057116.1 6120954.3 5928222.3 5209743 4391361.1 6438464.9 3098865.5 3012462.1 5053754.7 6494373.2 5242929.4 5548007.8 5664484.1 5324980.2 4465498.4 6527622.7 4697391 5715524.1 6369859.9 6232201 4607927.9 5067600.2 5636754.2 7264542.1 4473196.4 4432300.7 6266098.6 5476857.2 4373768.2 3440609.6 3179727.6 2225648.9 4546679.3 2707660.8 3114439.1 4542378.3 6110614.7 5456758.8 6383963.6 6054115.9 5569456.6 5781521.6 8773103 5446467.3 4568794.6 6450176.8 5999832.7 6002695.6 4609435.2 5398044.8 6886471.9 4837182.4 5770463.5 6644409.1 6221458.2 3031830.7 3146186.2 5514798.6 5972130.8 4884766.5 5931687.8 4724853.4 5602022.3 6530593.4 4662638.9 5168039.4 4837141.6 5717038.3 4921387.2 6116860.6 4112097.6 5817156.9 4361500 4350566.2 5479453.8 5031202.1 4533615.8 5171815.1 2925869.9 2928581.4 2810489.3 2833979.2 2798519.3 6633233.5 5951262.8 5467280.8 5085040.3 6030677.4 4936797.2 5111580.6 7427002.3 5804623.9 4942903.7 6098753.1 5912997.3 5431612.6 4636403.8 4373651.7 3429965 4813318.6 6348517.9 4186970.6 5085877.6 5688612.9 3004387 7186826.4 4261009.7 8064437 5315407.3 4777820 4841519.4 5149160.8 4197725.8 6122180.2 5801545.4 4876497 3806913.8 5700737 0 6058299.4 3619971.7 4632561 5440236.1 4790146.9 4476122.2 4936829.7 6649232.8 3930513.1 3897375.9 2985714.4 2627908.1 4097124.2 2001635 4587735.4 3971443.4 5420590.8 5291852.2 6024287.5 3392860 3540557.8 5220641.1 6295858.9 4751651.7 3879394.8 6498908.2 7143800.3 7271415.5 5807225.8 6309905.4 6908628.9 6171679.9 4992247.2 6012808.6 5359331.6 3740066 2754742.4 4977213.3 4733371.5 5528503 5099710.9 7363837.3 6758062.5 4782403.2 6569262.8 5359085.9 5039010.8 5227343.4 4456321.3 4715286.8 4378424.1 5078111.9 5134538.1 4540332.7 4210237.5 5882413.5 5239641.3 4836401.8 4108897.5 4207964.2 4463676.2 2820674.9 2964622.4 2957459.4 5524527.7 8154826.6 5800930.5 5694098.9 5453270.7 8001852.7 5309056.6 4074585.9 5350686.9 5417120.2 4938707.2 7450689.9 5611638.9 5461919.1 6275716.8 5126521.6 5432564.4 5965668.7 4867989.4 5869038 3108542.3 3100290.9 5203165.1 4904057.4 5709572.4 4653655.4 5862262.3 4889990 5206774 4363685.5 5387880.9 6429283.2 0 4845879.4 4780129 5088117.4 3809690.6 6116694 6013021.3 5983189.5 4497906.9 3764450.1 3045802.6 3716259.2 4494276.9 279.9468_68.9 - - - - - 279.9468 68.9 4 279.9646_54.1 1908298.2 746563.3 343636.3 956176.2 3576260.8 2776541 3096201.8 3412112.9 3388485.8 3609387.3 2999702.7 2913785.8 3469172.7 4441979.8 2186021.1 2341269 3068821.8 4066517.9 3022034.6 3623807.7 2169358.3 3275241.4 2975216.5 1798662.2 2617720.7 1272534.5 4593088.9 2355351.8 3743672.1 5243931.3 2977388.2 3852750 2655272.1 2129708.9 4693856.7 2607862.6 1999140.4 2294748.7 2514246.2 3426741 3403073.6 3020522.8 4034409.1 2269717.6 2688602.5 2814266.3 1981192.2 2592634.3 1703715.4 861039.7 804765.4 1332290.2 2334757.6 1753892.8 4574304.3 2365802.8 2825238.2 2612401.4 2670110.8 2779591.3 3806357.9 3935174.7 2277552.9 3011684.8 3925856.2 6449141.3 2223086.3 2055073.6 2906876 2055369.9 4040769.1 2224572.9 2361472 3629031.9 1886422.3 3833843.1 2762048.8 2840565 1803814.1 4041051.2 1602148.2 2557189.9 3134495 2107933.9 2577148.8 3324777.2 2111776.2 2106905.4 2453005.6 1851859 2626632.6 1461401.4 1992961.9 4140868.1 3093855.9 1968854.3 2599948.1 3331759.9 6289118.6 1150826.7 662196.1 1114801.8 717851.5 2268245.2 1938077.9 3264642.1 2797977.8 2754964.8 3879373 3844069.7 2657732.1 3312308.7 3462421 4273569.1 3368058.2 2691759.2 1748413.8 3051079.9 2986859.5 4318169.4 2890253.1 4149096.8 2581949.4 501112.2 3405208.8 2683055.5 4227333.2 2713269.4 1913334.5 3149987.6 2491133 2670616.8 2458069.9 3311857.7 2448127.9 2160698.8 2812232.7 0 2544253.3 1288708.9 2008337.9 2342059.5 2907096.8 2645754.2 4561182.3 3883487.5 0 0 0 9015850.8 1462301.7 1399304 2711126.5 3041617.3 2309090.9 2851344.4 2387226.6 2342843.8 2694757 2694324.3 3496468.6 3082711.3 2516587.1 2144390.6 4444912.3 3664842.5 2717826 2402608.3 2994369.4 2167685.2 2592410.8 3082821.1 2429686.2 1526261.7 1574191.3 2349644.5 2349845 2795694.9 3290823.2 2811356.1 2615524.7 2951188.4 2327423.3 2654102.3 3046764.3 3130641.9 2737595.5 2542989.5 2798891.8 2365178.7 2438846.5 2427343.7 2596786.5 2582680.4 3213284.1 2754859.2 5104118.9 0 1469767 1277511.7 0 1097477.7 2856565.5 2915056.3 3522768.4 3118768.6 3502558.2 3183914.2 2269879.4 2318583.8 2174988.3 2847412.7 2176504.3 3019196.7 4336495.6 2217481.9 4338649.4 3082385.6 2362424.3 3325063.8 2613679 3607705.8 1109724.9 1104206 3811730.2 4965353.9 4894754.7 2884125.6 1909447.1 2327270.3 2766537.8 2598584.7 2774381 1896034.7 0 1725859.3 2411862.9 3661221.4 1883288 3417515.9 4183525.1 3231849.8 1941135.4 803771.7 0 1052881 2340721.4 279.9646_54.1 - - - - - 279.9646 54.1 4 279.9695_290 1957874.4 2201528.3 1861256.5 1935982.9 0 1181120 0 989585.2 1340974.8 0 0 1530198 975281.3 1415254.2 1366740.4 0 1339349.1 0 0 820567 1147755.1 993168.6 749441.8 0 0 0 1051176.9 0 0 0 703212.2 0 0 0 0 0 0 0 0 0 0 1145986.6 0 0 901802.2 1491830.6 0 0 0 0 1551663.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1291984.3 0 0 1038271.5 0 0 0 0 1848762.8 0 0 0 0 0 1289691.6 0 0 0 0 0 0 0 0 0 1003212.1 0 0 0 0 0 1454365.9 0 0 0 0 0 0 1181222.8 0 0 0 0 0 0 0 545222.3 1662882.6 0 0 975811.9 0 0 1268949.8 0 0 1356471.4 1381940.7 0 0 0 0 0 0 1280559.6 0 1109728.5 0 1260181.6 0 0 0 1766445.4 0 1204054.4 0 790292.9 0 0 0 0 0 1406741.7 0 1495479.3 1178295 0 971115.5 0 0 0 0 0 0 1584739 0 0 0 1641490.1 1754778.1 0 0 0 0 0 1886465.7 0 1168024.2 685184.7 0 0 1431426.7 1263242.9 617586 0 0 0 0 1225520.3 1797037.1 1368313.6 1492222.2 0 1824236 0 0 784316.4 554426.7 998952.1 0 1116522.2 0 1120170.7 0 0 0 1433932 676547.5 614933.1 805434.4 803190.9 1165887.7 1291900.8 0 993311.9 657281.1 1166655.6 1310961.2 858125.4 1276596.3 1632985.7 1548634.9 706537.9 1100775.8 0 1066152 1249510.9 915159.8 1399668.2 1964306.1 1547077.6 1326241.7 1924703.5 1790609.3 981184.6 1851170.3 1766622.8 2157430.9 1245140.7 2180287.9 2102509.1 1145029.1 1279023.1 1714956.7 800818.3 925092.5 1213144.4 1242605.2 279.9695_290 C07395 Pamidronate;Pamidronic acid M+2Na-H Unique InChIKey=WRUUGTRCQOWXEG-UHFFFAOYSA-N 279.9695 290 4 279.9918_171.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 569772.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 780818.6 0 0 1048789.7 918120.6 1360509.4 658816.4 1469186.8 0 0 407405 0 0 0 0 1646128.8 0 0 1423891.3 293636.8 977831.5 989245.9 1063443.8 847324.4 990857.7 0 0 1079304.1 1825524.1 0 633483.4 666658.4 629347.9 793672.1 0 0 0 936961 959758.2 1162370.7 1290856.7 1257053.5 1482072.7 1079724.4 1347882.1 0 673725.6 1145958.3 0 626447.4 1000903 1155128.1 0 1053430.6 501195.5 0 348075.8 0 0 0 0 0 0 0 1148831.7 0 0 0 1038896 0 0 1037055.1 0 0 0 969293.3 964337.9 480960.2 0 0 743506.3 0 923101.7 0 769867 1094493.4 0 0 596210.5 1227472.4 0 0 1121947.1 814690.1 1183434.4 0 0 0 712941.9 744331.5 1408959.7 588606 1401133.4 1189975.5 1164739.3 545779.1 0 0 0 0 0 0 0 882855.9 1311126.2 0 1081857 748971.3 1138555.5 942854 0 645499 1468142.2 536115.4 0 0 0 985618.8 0 0 0 1004346.9 0 0 0 711250.3 403154.6 0 0 912164.2 540418 781360.4 46485.2 938440.9 0 0 0 0 1211975.2 1394995.5 796605.3 0 800725.6 0 0 1370652 0 0 0 0 0 0 814730 0 0 0 0 0 0 1072210.5 0 1541210.1 0 0 0 0 0 1157619.6 0 0 0 0 0 605480.3 0 0 0 0 0 0 0 0 0 0 0 700834.1 496802.6 0 0 1062974.5 0 932817.1 0 0 0 0 403121.3 279.9918_171.8 C19059 Barban M+Na Unique NA 279.9918 171.8 4 280.0427_98.4 1152770 2346854.6 3122567.8 3320709.9 3017241.3 1859062.3 4383406.3 2529457.2 1281369.6 1286353.7 4609394.9 3195754.9 1786002.5 2426783 4161004.7 2234679.1 2334097.1 1793847.4 1542570.1 1631019.2 1415038.9 3707086.8 4268935.3 4563796.8 1143899.5 4593202 4274770.1 3189935.3 2648636.6 1753993.1 2080395 2398282.1 1621608.3 3312740.1 4032806.9 3327596 1671150.8 2329445.5 4630273.4 1448315.4 1194291.1 1738127.3 1910284.6 2832044.4 3452562.1 5741442.6 1890015.7 1654074.2 3118547.6 3208778.3 0 2999942.9 3080640.1 4413469.2 1791035.5 2056866.5 2872651.2 1888026.9 4347877 3603428 2773778.1 4381740.6 4910378.6 4413221.1 5729674.2 3040600.6 1850069.2 3632477.2 2032481.2 2469279.5 1453721.1 1600350.1 1562458.6 1683731.9 4198660.6 3991743.5 2489598.1 4466008.5 2099689.4 2296046.1 1893905.2 6464384.3 3277658.1 3733314.2 3258487.1 2474541.2 1230772.9 2949917.2 1660261 2062433.8 4135768.1 1359356.2 896314.3 2404851.6 1699069.8 3187557.1 1352988.4 2524483.5 2484473.5 1928772.3 2287202.7 3323881.4 3593676.4 4274020.8 1836137.3 3006186 2053346.6 954251.3 2119872.9 2606699.3 4397584.7 4630851.1 2423687.9 3000287.9 2731710.5 1799179.7 1580750.9 3205598.3 3080426.5 1191428.6 3523788.8 2371469.2 1646742.3 3093445.1 1729991.8 1366854.8 5215444.2 2756488.7 3326593.9 3278804.5 2598036.8 1240495 1430559.9 1792436.3 1056441.4 3399915.8 3984458.8 0 2270800.1 3274562.6 3273891 1130137.8 3538472.4 2194673.7 2375128.9 5944698 5698463.1 4864053.7 0 0 4399681.7 751549.4 3451180.4 2790944.1 3582541.3 3148516.1 1340090.9 3978190.9 1402516.4 1975283.1 1836077 1746060.2 2375043 1873221.3 1822975 2982378.8 1317352.3 1419063 4445110.2 4421388.7 3944989.1 3502541.8 3641009.6 3408292.9 1139370 2491207.8 1727597.4 4088765.6 2056939.1 2718788.1 2543576.6 1978884.4 2446981.1 1843526 2782193 1672914.7 5551748.4 1307129.6 4773239 1482033.2 1497565.6 3808658.3 1365128 1592815.2 2360034.8 4061791.3 5256294.6 4080911.3 0 2396754.9 2793144.5 3245061.3 2015910.3 6119851.9 4462155.8 4966714.2 4500413.8 3892393.3 4293414.1 1708524.7 1948261.7 3523409.1 1192389.8 3429575.3 1759531.9 4538816.9 2359404 3778827.8 1324407.5 2183348.3 1852746.2 2358649.6 3990565.1 2942010.5 2457559.3 2451046.5 3710358.3 4081268.9 4520275 2158389.3 2003492.6 1052915.1 1841036.6 1937189.1 0 1278954.4 1959118 4716786.9 1926319.9 1394137.9 2327919.2 2138059.7 2464387.2 1831659.7 1872903 1086730.5 1419158.4 280.0427_98.4 C03408;C03948;C04052;C04186;C06722;C13085;C17105;C17108;C17110;C18345;C18979 N-Acetylgalactosaminate;N-Glycolyl-D-mannosaminolactone;Glycolyl-D-mannosaminolactone;5-Carboxy-2-oxohept-3-enedioate;5-Oxopent-3-ene-125-tricarboxylate;5-Carboxymethyl-2-hydroxymuconate;12-Dihydroxydibenzothiophene;Sodium glucuronate;Plocamene D;Plocamene E;Plocamene B;4-Carboxy-2-hydroxy-6-methoxy-6-oxohexa-24-dienoate;Demeton-S-methylsulphon M+2Na-H;M+2Na-H;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+Na;M+NH4 Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 280.0427 98.4 4;4;4;4;4;4;4;4;4;4;4 280.092_115.2 0 12100915.1 11231475.7 11560548.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11130603.1 0 0 0 12351524.4 11538831.6 0 1060083 1633636.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6936887.9 0 11426684.2 11801893.3 17956117.8 11974078.6 18264733.5 20827197.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3520588.8 14074248.5 16826219.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 965442 0 0 0 0 0 5953831.7 8332004.3 11075160 7178038.2 7032153.8 6775818.5 0 2392139.3 0 9648306.7 0 0 1123275.7 0 0 1668404.8 0 0 0 9230822.3 0 0 0 2674811.7 0 0 4809011.7 0 4989872.3 4494480.5 0 0 0 0 0 0 1517574.4 3288302.3 4350865 0 0 1967554.3 1058730.9 949370.8 1201700.2 1046361.3 0 1558423.5 2389419.6 25857403 32000544.5 44280689.8 13522995.2 42136816 2176940.6 0 0 2071798.3 0 0 0 0 0 0 0 0 0 0 1894365.2 0 0 1797010.4 0 0 0 0 23016074 2843271.7 0 0 1542968 0 0 0 0 0 0 0 0 1576055.7 0 0 0 1536262.4 0 1518790.2 0 1861077.8 0 15010764.4 16996543.1 6815245.3 22998754 16141463.8 15546607.2 472119.2 1099771.9 0 0 0 6492330.7 1930481.2 978152.2 1061848 937028.4 5674517.2 785443.3 0 0 4970004.1 0 0 0 3119490.9 0 15830229 24267059.6 0 965247.3 0 0 0 1372697.9 511960.5 1495485 433405 0 0 0 0 1080042.9 0 0 2578551.8 2580702.8 2739842.2 8316520.8 8159746.1 9991620.2 10681333.2 280.092_115.2 C07149;C12181 Tolmetin;Ismine M+Na;M+Na Multiple InChIKey=UPSPUYADGBWSHF-UHFFFAOYSA-N;NA 280.092 115.2 2;2 280.1391_69.7 0 0 0 0 0 0 0 0 0 0 13632314.3 0 0 0 0 0 0 0 5457433.7 0 0 0 0 5083265.7 0 0 0 15829829.3 0 5202954.5 0 0 2326227.4 0 0 6401283.5 2499272.7 0 0 0 0 0 0 0 0 0 0 0 0 0 245662.4 0 0 0 0 0 0 0 0 0 0 19662968.6 0 0 0 0 0 0 0 0 9020071.1 0 0 0 0 0 0 0 0 0 6935213.3 1352633.9 0 0 0 0 0 0 0 0 0 3214079.2 0 0 0 1104297.5 0 0 0 0 0 0 0 0 1154326.4 0 0 1354643.3 0 1141666.3 0 4708832.6 0 0 8321441.9 0 4017803 16376098 0 0 0 9998351.2 0 0 0 0 0 0 11130115.6 0 0 3962887.6 0 0 0 11623431 0 507454.6 0 682804.3 475992.9 0 515370.3 0 0 718619 0 0 559799.4 0 0 0 0 15755251.3 0 0 0 0 0 0 0 0 6418013.6 0 4345384.3 0 0 0 14596686.8 0 0 80815.7 0 0 0 9120567.5 7565662.1 0 0 0 6164530.9 0 0 0 0 0 17593.6 0 38945.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4338663.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15396307.7 0 0 0 0 0 0 0 0 0 0 601995.3 4753163.2 0 0 881542.7 0 0 0 867423.5 1182685.2 280.1391_69.7 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+2ACN+H;M+2ACN+H;M+2ACN+H Multiple InChIKey=KBOJOGQFRVVWBH-UHFFFAOYSA-N;NA;NA 280.1391 69.7 4;4;4 280.1544_39.8 12765047.8 4599028.9 5557697.7 7381564.2 14238319.9 6473050.6 18162791.1 9585480.2 8308695.2 10460580.6 7355042 7918563.5 17777291.3 16830522.4 5374147.7 9207976.7 12957575.4 16545655.1 5161949.1 4942953.2 8859564.1 9145405.1 10309286 21892072.2 15653650.8 5519237.2 6133166 5719549.6 5111323.1 13146576.7 18321714 6757612.7 5404455.8 21336797.1 22907344.3 5058412.1 19163256 22951929.7 64394635.7 19701024.4 11926795.7 5996540.3 4179183 10612635.8 8362358.2 13509054 9923339.8 48513371.8 5638223.8 5719973.4 4881878.5 5515528.5 4089887.3 4039802.5 22431691.3 11316553.5 6527725.6 4389356.4 4113770.5 22184081.3 5650308.8 25355692.1 11518305.2 29979230.3 2597189 2014329.8 8233872.1 1922106.8 5240879.9 21942632.9 15047998 12846506.1 14397349.5 1149302.5 3070362.6 3197129.9 25781708.6 9996656.9 12581952.6 35433994.1 8982723.8 44752163.7 19891461.9 37035190.5 10193483.9 4774629.1 7651910.7 13570586.1 19701830.4 24554423.9 21597547 8796843.5 15794018.6 6634170.6 24263769.8 5943910.3 0 1509489.7 1708496.2 1387565.2 3623517.4 4359800.6 6083269.8 19846117.9 18225081.5 34380593.4 53090221.2 13398392.1 8780315.6 17072076.2 14869335.9 23922463.3 12401849.7 5398384.6 13792743.5 2756230.5 19689924.2 4565279.6 18035781.5 5872531 2731547.5 6967470.4 10937797.7 5284649.7 4970987.7 6753461.5 17408454.9 14505413.6 14649219 18246766.7 13466342 3925000.4 11010912.8 21923191.9 10175763.8 6644383.3 47988399 1571938.5 7802598.3 6665999.1 12272938.1 1896574.4 2688668.4 3550847.8 20281515.7 19450611.8 6261586.3 5301592.2 5163275.1 5568927.9 7716306.7 5865689.1 1430842.5 30811187 12081714.1 25969673.1 4277859.6 12254081.4 6622806.2 9912681.5 4071137.5 9511622.7 4518050.9 30528096.5 44265258.2 14925559.5 11704391.7 13171740 3916126.2 18248895.6 43190863 4691692.7 5923053.5 5091074.1 0 29866144.4 6967480.6 24331104.5 13807371.5 2622692.1 12169848.6 13363566.4 19114568.7 23858044.9 16484153.7 17597064.6 14879388.5 4024106.6 20627757.3 22592364.1 7893937.2 20395051.6 159861.8 11725656.5 2891693.7 6103776.5 8544693.7 1553513.3 1088693.8 5268702 3144306.3 3957348.8 8535266.6 6997258.3 46513222 2474694.5 36129400.4 11642168.4 8052891.6 12643049.8 13206854.4 15715896.2 16334763.9 8348797.3 13919977.8 13664435.1 10512422.7 35504911.4 5594214.7 43426514.7 14195378.9 33186479.4 3399786.6 3197576.7 10590865.1 17526424.3 5344532.7 14561630 19120247.1 14285086.1 32771722 6904612.6 2399181.6 23387954 7959376.4 7732502.9 15401238.1 26035848 10960375 4798741.1 12112943 3669678.6 10950955.6 2712375.9 2782929.1 5520448.5 10253003.8 280.1544_39.8 C10947;C18626 Metalaxyl;Metalaxyl-M M+H;M+H Multiple InChIKey=ZQEIXNIJLIKNTD-UHFFFAOYNA-N;NA 280.1544 39.8 3;3 280.1626_21.2 6530354.3 408817590.9 842568021.5 803001204.9 4837032.4 4723054.9 4221189 4193724.7 4151453.6 4931903.7 4247897.9 4856432.3 4246976.4 4192026.1 4568693.2 4103110 4199834.3 4320713.6 4042625 4107572.4 3980509.1 4229751.7 4053603.3 4265552.6 4198860.6 907195588.2 872629409.5 5131504.8 4763673.4 4398011.9 4351846.5 4317866.7 4496532.9 4252910.7 4558652.6 4806583.9 4370002 4322437.9 4408566.1 4722895.4 5237160.5 4698525.9 4784366.3 4441097.4 4236887.1 4835584.3 4257995.9 4326889.4 824227518.7 843123648.6 440823912.6 400975757 841545589 891190797.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 856966080.6 810201337.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 819081402.1 776585240.6 392452476.4 375159506.4 869710387 873800236.7 8727740.8 8592908.4 7934952.1 7787607.8 7590753.2 7639377.9 6977853.8 7888025.2 7492783.6 7432726.7 7361553.2 7614432.3 7332932.9 7355822.9 6817927.7 7570691.2 7241621.9 7159480.1 7613603.1 6675776.1 846443107.5 7926002.5 7011287.9 7103037.7 7350413.5 7419515.3 7813041.9 7713931.4 7201436.4 7111016 7116502.6 7695360.5 7152152.2 7167096 7175451.7 7082094.5 7434152.6 7472625.6 7084104.8 7252402.3 7213654.9 7390851.4 7268905 942663289.7 929458173.8 499006962.8 420527256.8 962592408.8 767568359.4 3775796.1 2332252.7 2132873.6 1334248.9 1560294.4 1649997.1 1959106.2 1849955.9 1959384.9 1773473 2010347.3 1573987.9 1727340.8 1537773.7 1471373 1659940.6 1862932.9 1512451.2 1491131.4 2163921.3 1663674.9 961664651.3 795829478.4 3139916.4 2253912.6 2524439.2 2421325.5 2341386.7 2186654.7 2707731.1 2276558.4 2029874.6 2136848.7 1937835.7 1896517.5 3724967.1 1788522.2 1804633 2670724.3 1799493.6 2046825.6 1823194.7 1933926.1 2299880.7 859221320.2 656923523.8 404537965.7 431577249 875673550.8 823442661.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 805949632 790037445.9 1131926.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 838489927.4 824889176.8 387858099.8 2525088.9 280.1626_21.2 C03343;C14214;C15205 2-Ethylhexyl phthalate;Dibutyl phthalate;Di-n-butyl phthalate;Dibutyl 12-benzenedicarboxylate;Diisobutyl phthalate;DIBP M_[+2];M_[+2];M_[+2] Multiple InChIKey=DJDSLBVSSOQSLW-UHFFFAOYSA-N;InChIKey=DOIRQSBPFJWKBE-UHFFFAOYSA-N;InChIKey=MGWAVDBGNNKXQV-UHFFFAOYSA-N 280.1626 21.2 2;2;2 280.1753_25.6 1857435.3 4816346.6 5972451.3 5652626.9 2921915 1214618.8 1760113.1 2894167.6 4335713.5 0 973556.1 1697502.7 2312053.8 1065668.2 1611194.5 4082385 508122.6 327624.9 12879089 1279792.3 267090.1 1008763 1062697.8 2240369.5 253479.4 5498577.1 5313529.7 9847458 1988460.2 335877.3 222207.2 1224882.1 286399.2 1335284.4 0 2736593.1 1719074.7 1663837.7 2128323 1338424.1 2525318.3 1066385.2 999759.7 5274386.3 1817596.4 1089811.9 5179584.5 1942823.4 5733074 5889773.8 4413921.4 0 4720539.1 6416817.5 2054072 3909599.9 2326773.9 3853911.3 369821.2 1871549.4 2769874.6 1209593.5 3555031.1 1744214.5 3096962.6 0 132617.9 1132914.9 2750136.8 5890139.8 1252207.4 239181.3 2073518.4 4471106.9 7876075.8 0 99627.9 0 35390.3 3504453.4 409745.1 3848175 0 3342067.5 272130.8 2157126.2 1250975.9 2113304.8 1036917.3 2097444.3 0 835313.3 2606486.6 4238845 9239726.3 2162372.9 2810791.6 6598737.1 6544599.6 5217270.9 4941835.9 5223332.1 0 4585964.4 4157245.3 4291769.3 2172111.5 12199869.7 1394886.1 1482577.3 1226794.2 1828811.2 1674112.9 2442970.2 3018962.1 428108.2 6026541.1 0 3671631 2467173.5 595014.9 457096.2 2904876 5115709.6 544220 3402051.5 0 7444135.3 2731285.3 3135135 304209.6 2994018.7 2116876 0 1760543.5 518908 543162.7 57920.7 7406535.2 2510845.9 657613.8 1153351.1 0 2290992.5 0 3884801.7 0 2023104.3 3610185.7 2538785.4 6744428.4 3193674.5 272803.4 1353858.3 269371.9 2423553.3 2297348.3 2125314.9 575188.6 1269381.7 2122591.3 3425700.8 8345778.8 2825390.8 1206044 293805.5 726465.5 1871069.1 1470980 4424678.7 1157826.5 1256248.8 1335010.3 4601503.3 4086333.2 5658373.6 14204876.2 1597703.2 8878963.9 1689664.7 1891516.4 1340211.3 1703159 7383546.9 306056 2382770.4 681966.1 3925587.1 1880601.3 1440082.9 5727507.3 5458345 1100095.9 655156 1221214.3 1175397.6 2653043.7 1552819.2 3509652.6 3524851.2 0 3877023.4 856831.9 1146117.6 1599954.8 1743145 542302.1 4874206.4 2620179.7 1120726.9 5369726.5 9181576.9 1572926.5 3808640 3422835.9 1637816.3 2015777.5 1743242.6 2003651.3 1807309.5 1462446.7 1243289.7 4340756.8 3642771.5 1813227.6 1816189.5 1034298.2 2195285.6 16188055 1592038.8 1627714.9 561003.9 2330060.4 8575568 665345.4 1822359.2 2997807.1 991011.9 2094803 1872342 1311019.4 1056234.8 1714222.5 4139660.7 3874986 3833646.4 1729569.9 280.1753_25.6 C18898 Tiocarbazil;Thiocarbazil M+H Unique NA 280.1753 25.6 3 280.1995_89.4 2873998.6 1109603.5 0 0 1493815.2 0 811515.1 0 584489 0 0 0 642493.6 3054282 0 1469973.6 0 748952 643556.8 678446.8 804874.9 596693.6 725459.9 0 764574.2 0 0 1771815.1 1360652 635696.2 0 1934941.4 0 0 0 0 0 619467.8 0 0 3850018 2337724.9 0 1188133 1026476.5 1795369.8 1312738.8 1037220 0 0 3590829.3 3828664.5 1846365.4 1761858.2 569327.6 1189258.7 823604.2 642630.4 902521.9 1580315.2 1837932.8 2377310.4 1298584.1 585530.6 2460338.6 1873038.5 1127567.1 1522305.7 1598436.4 1733499.4 1101379.5 994104 3127039.2 1865179.2 1741801.1 0 954733.9 3227524.8 1825675.1 2656357.5 1551078.2 4569870.4 2971158.6 492104.6 860585.9 0 700677.7 1880306.1 1393991.7 463656.4 936100.6 512415 1544216.2 1450752 426081.6 937982.2 1436007.9 483018.7 0 2695291 3461991.2 0 0 696293.9 1858844 1423408.9 1806648.5 1428035.8 1024940.3 2863813.4 1322731.4 1906430.8 918431.6 2018534.9 1760965 2126522.5 654491.8 534685.2 748789.2 735156.4 754229.6 724610 1274455.7 666542.2 808645.2 1454799.4 3856400.3 945685 706646.5 1315885.7 781257.8 1285968.3 928345.9 1308292.7 943324.8 728039.2 675372.7 0 766526.9 1485199.3 904727.3 1450926 1534638.7 495896.3 1304963.5 2049022.4 0 1595867.9 5233615.1 3661387.4 0 0 4065259 0 2419545.7 0 0 625329.8 569230.1 1203114.3 1475873.8 2066962.3 0 446804.5 0 895768.3 1346624.2 738726.7 0 991981.6 1368694.2 872747.4 1434322.9 2656375.9 0 760015.6 2089150.7 2452483.5 666381.3 3119779.1 1805004.6 781152.3 1974093.5 732439.2 1618395.6 911123.4 1008645.5 709923.3 2174748.2 949361 1077637.8 1165884.3 1270385.4 1399378 686374.8 1435440.2 746272.7 351736.2 2563909 2931126.1 0 0 1949697.6 0 1740470.8 1606217.6 2850448.1 1682675.9 1181843 1396190.9 3174785.5 2490367.3 1885367.7 1967165.8 2070697.3 2037197.1 1623039.1 950555.6 663113.8 1101886.6 3076079 2814044.7 1943801 1084528.3 1096471.1 2298290.7 1589580.6 1562818.9 361665.9 1891923.8 631518.2 1877019.7 0 43805.3 0 0 398085.7 1514826.6 174569.2 394658.2 766253.7 297005.2 1086721.2 91248.4 0 2268837.3 545612.2 280.1995_89.4 C10754 Argyrolobine M+NH4 Unique NA 280.1995 89.4 4 280.2347_25.9 15148848.6 35399999.5 47445176.9 44156434.7 18108279.9 64345888.5 45182686.3 37803863.4 52493111.6 79113481.6 29542896.4 34068349.4 11802408.9 12167002 31218782.9 31699118.5 20891247 22933174.6 40695197.4 30633766 46957671.1 38033665.1 41448760.9 24367109.8 29140583.7 52418069.1 46831997.7 29219895.3 38395216.7 27248393.2 23154318 38091775.4 49952360.6 37032606.9 12115562 37779626 29797143.2 30719133.5 25358817.1 18882368.2 30392866.1 41707845.6 48246653.6 22999796.7 64188114.4 66598505.4 42384759.8 27536969.5 47587569.8 45329636.5 44449895.8 40731241.5 50585934.8 49492600.4 24614534.4 27927908.2 28908816.3 27448067.5 24331833.1 37795921.3 13917300.6 44787696.9 28696539.2 22807944.2 15098846 41527251.4 52581424.9 28214581.1 43447657.6 22377233.7 43011654.8 24227838.5 37553444.4 26182608.6 55204827.2 53179648.4 12516337.8 44020466.6 53247942.5 50314097.2 30293413.2 36510338.1 19696051.8 30148792.7 46355942.4 48007358.9 50971151.1 17016297.1 35183368.4 16545884.3 20751515.4 34175551.5 23490094.8 17329323.2 34058111.6 55353259 83929560.1 48842056.3 47232593.3 41177852.8 34492455.5 25020386.5 47618432.4 36621218.2 49051386.5 30867721.6 26156271.2 23763655 43805052.5 56355287.6 25254986 33789414.5 34583620 33862828.4 56592890.6 19549757.3 55721056.1 25865143.6 26437632.8 58362234.2 16968229.1 35469858.1 47310595.9 45574396.4 43485670.2 24923901.9 24983183.7 35090858.5 36162236.4 43132622.4 15846522.9 74496819.1 26685786.5 43111411.5 20784036.4 36577065.6 19643614.4 1210394.1 50004149.1 37396968.2 47444929.9 31636471.5 17583299.6 12775187 57151734.1 24912568.7 39934500.6 39546360.7 48670846.2 44217790.8 44217190.2 40683953.4 35929181.7 9592979.3 29316683.3 15641386.7 29100063.2 23777846.3 21048855.2 25274855.5 34966593 49424594.1 25719348.4 46756174.7 15455801.8 39508326.5 48273727.9 30813605.1 69164392.4 25059680.6 34413643.4 33109819.7 30775044.3 55345686 48699441.3 21269292.6 46455794.3 18356467.7 34118675.4 32007567.8 83307423.3 27665851 26341691.6 33064528.1 35168822.1 25990052.8 30832701.1 36525494 14012162.3 28790547.6 37431309.4 19286032 61932800.9 38556546.2 45736440 26996130 50518837.3 38185119.8 51129366.1 45228577.4 42135745.8 45277694.6 41308955.6 80022732.2 38324159.6 37220393.2 35424136.9 23270757.5 26965486.8 28300499.1 30711369.2 40340970.1 54684839.6 26802950.8 37102216 23554612.6 61815095.4 31715272.9 23538908.2 49243862.3 57514666.8 37994477.6 38146237.9 36210527.3 76113253.5 33611260.6 25098105.4 29009349.4 30124509.9 31551590.4 38439581.1 33246660.1 17898279 26330661.4 0 28013287.7 33177986.1 31631715.1 28589461.1 36144573.1 16543903.2 46128866.3 36003346.6 36369956.6 32474395.3 40974408.1 18702926.1 280.2347_25.9 C06426 (6Z9Z12Z)-Octadecatrienoic acid;6912-Octadecatrienoic acid;gamma-Linolenic acid;Gamolenic acid M_[+2] Unique InChIKey=VZCCETWTMQHEPK-QNEBEIHSSA-N 280.2347 25.9 1 280.2636_23.5 2889622.1 535318906.7 0 0 5248071.9 3631168.3 0 0 0 1442388.5 0 1589479.9 2413367.4 3955123.4 0 0 0 0 0 0 0 329969.7 0 0 0 0 0 0 0 0 0 7923773.7 0 0 402187.5 0 2602498.3 4454931 0 0 6036592.1 0 0 0 0 0 3585193 0 0 0 686142245 519250997.7 17656496.2 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 636060038.1 960821574.5 42864835.9 45651821.1 12483771 0 8781629.5 0 10980411.4 10616032 0 0 9391526 0 0 0 0 0 0 11319206.5 0 0 0 0 0 8842620.6 0 8973271.9 0 0 0 9320729.2 0 0 0 0 0 9803551.5 9149523.8 11666106.8 0 0 0 0 0 11494989.8 0 17240461.4 16983815.4 428516171.2 585364356.4 0 0 0 0 0 134749.1 0 0 0 7201339.4 0 0 0 0 0 0 0 0 0 0 4129289.7 0 0 0 0 0 0 0 1073685.2 2842586.7 0 0 0 0 0 0 0 0 0 0 0 1634053.7 0 0 0 0 0 78245.9 699864003.7 617402327.3 0 0 0 0 226729.8 0 0 0 0 0 3174145.9 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 1053812.4 0 0 0 0 0 0 0 649722659.2 0 280.2636_23.5 C06121;C10136;C11124 3-Ketosphingosine;Cassine;Spiroxamine;KWG4168 M+H-H2O;M+H-H2O;M+H-H2O Multiple NA;NA;NA 280.2636 23.5 2;2;2 280.6548_79.6 0 2524026.9 2193003.2 2569735.1 0 2259613.3 0 1460705.2 438296.8 394994.7 0 0 0 0 0 0 0 0 0 0 0 207320.5 0 0 954339.1 3199180.7 4003618.9 0 2376209.1 0 0 845457.7 0 0 5303643.7 0 3998155 0 1183977.3 0 0 0 0 4218042.3 1192001.9 1050362.1 452751.5 0 3274318.9 1128431.6 4923230.2 4344392.5 6802610.4 6659002.6 0 2003521.8 515181.7 666183.9 0 0 0 307991.1 0 1827278.3 1042638.7 2683094.4 3751410.1 0 0 0 1533417.2 1389797.6 0 1305534.4 4599254.2 4438842.6 0 0 0 0 342719.8 0 0 0 0 281638.8 1441292.2 0 0 0 0 515386.1 0 725499.2 0 907921.3 0 2061913.7 2167242.4 2957941.6 4436001.6 4254180.1 3193567.7 0 0 432278.6 0 0 0 0 0 610306.5 0 0 0 0 0 0 0 0 261445.7 0 0 2787727.6 0 0 1693087.3 0 0 0 0 1343015.2 0 3748423.5 0 0 0 617988.8 0 0 0 973965.4 0 0 0 0 2288230.3 1904767.8 5076507.3 3620904.8 4742853.9 382336.1 0 0 0 0 916966.8 0 0 0 3314987.6 0 0 0 643070.4 0 0 0 154965.1 303811.8 0 0 0 4261589.5 613523.1 2574048.1 0 0 0 0 0 0 0 0 0 0 270283.8 274638.6 0 0 0 0 0 0 0 0 2401133.7 581206.7 3041576.5 3503405.8 2790785.8 2761323.5 0 0 0 0 0 0 0 0 0 1018868.8 0 0 0 0 0 0 0 0 0 0 4710430.6 4957523.5 0 0 0 0 0 0 0 0 0 0 0 0 0 2394109.4 0 0 377880 745354.5 0 949942.5 876689.2 1039047.4 682731.3 280.6548_79.6 - - - - - 280.6548 79.6 4 280.735_263.8 2166145.2 0 0 773662.1 2137019.8 2316744.2 2657698 2942184.9 2185848.4 2474355.1 2859479.6 2592973.3 1439382 3324037.1 2608446.1 2446145.3 2938416.6 2582940.3 3179071.2 2391100 3034164 2743415.8 2697933.5 3124861.4 2556694.2 764207.7 1312869.9 1440425 2850123.3 3006951.5 3003519.4 2189215.8 2388365.3 2957672 1764792.5 3285806 2900423.4 2695983.1 2941505.5 3026467.3 3253122 2137699.2 3045317.7 2972380.2 3122922.6 2274072.2 2892502.4 3243913.6 0 1492349 0 0 0 0 2274717.7 2793771.7 2982425.4 3019647.2 2847219.3 2768683 1853073.9 2565344.1 2448685.3 3124911.5 2149325.9 2612950.7 3084660.8 3110678.5 1990438.2 2653249.4 2945075.6 1976367.9 2221311.6 2537851.5 0 0 1136515.7 2013192.1 2479414.4 2821234.6 2025265.5 2938232 3040417.5 3637394.1 3504862.4 2304924.8 2757111.6 2517443.1 3190427.4 3262064.7 1204983.8 3458105.7 2317786.5 2339995.2 3008101.4 3151055.1 2648018.5 1131386.1 1116936.6 1809435.4 0 1135090.3 583821.9 1305967.1 1963690.9 3256253 2965230.5 2969659.2 3199872.5 2638040.5 1289132.5 2173741.8 2028518.5 2960991.1 3018393.9 2465447 2967427.8 2845071.6 2818620.5 2350181 2514176.4 2558637 2578382.6 0 3159334.9 3195799.2 2553163.6 3256686.4 3594228.9 3078321.7 2583965.8 3020197.5 2636529.4 2977698.8 2824499.5 2407197.3 2470600.7 2785262.4 2945075 2979524.4 2641248.7 1891272.1 3391334.4 2840230.7 2969477.1 3019084.1 0 1808007.8 1615883.6 0 0 2001938.7 3160794.3 2664455.8 1608653.5 3043536.5 2040135.8 2872916.2 3459649.9 2964189.1 2847930.5 2120314.7 3238751.8 2673827.7 2650688.8 2953080 2932685.9 2935956.8 2347420 2598079.8 1768709.7 3131156 2623835.4 156942.2 2507366.8 2081490.4 1374438.7 2011657.7 2898351.7 3003903.7 3354426.8 2005069.8 2791039.7 2940981.3 2841478.2 2158161.7 3211805.4 2770349.2 3195951.2 1604730.9 3326112.4 3208781.3 2432973.9 3359190.7 2990728.1 2842845 0 0 0 468737.6 0 0 1989027.3 2560701.8 2923974.4 1851223.2 1655136.3 2895478.2 2496708.7 2964625.7 2720977.2 2850415.1 1766340.1 2764955.3 1703982.9 3084874.4 3020352.5 3079814.7 2580389.7 3054981.8 3085604.3 2925254.3 1528105.8 0 3150674.8 2505777.4 3254549.9 3217138.7 2307839.9 3284951.7 1684118 3323902.5 3856466.7 2766031.2 2880462.2 3039139 2418957.2 3088258.4 2855155.4 2720346 3062670.1 2814145.7 2960089 0 2116616.1 0 2573945.6 280.735_263.8 - - - - - 280.735 263.8 4 280.7354_19.7 229047.8 0 0 0 91382.2 256337.7 235523.9 272546.3 152548.6 234047.3 234268.4 245905.7 260536.7 230904.9 268151.7 233930 231906.1 260213.5 2248337.9 203341.4 257931 255521.9 264216.2 227232.5 261063.2 0 0 214550.8 187160.6 290060.7 304943.9 288089.3 245063.2 299137.7 310466.2 190897.1 281889.9 274475.9 326390 1422635.6 169546.9 251404.3 118886 248086.9 269588.3 267235.2 285822.4 188908.4 0 116040.6 0 0 0 0 30848.9 276601.6 299847.3 187165.5 330895.9 341490.8 185031.2 199047.7 313308.2 293900 331376.8 202268.2 269227.2 276657.6 333843.7 161957.9 365327.3 256366.7 359439.8 290322.5 1475282.6 0 71176.3 18797 161854.9 297540.5 1631401.9 320740.3 175849.6 162839.6 262602.6 351563.7 302816.3 109429.1 164159.5 296302.3 203195.3 226425.5 249098.4 367789.9 0 288369.1 234587.7 0 0 0 0 0 0 5644 196206.8 298820.5 351779 221747 412467.9 320218.1 314254.9 221792.7 347215 396599.5 371294.6 42502.3 272676.4 394446.9 197983.7 75491.1 92960.5 266078 422804.3 0 0 0 865912 129050.2 243692.9 254080.4 322314.5 393410.4 325719.3 108779.2 261394.4 391030.4 477360.7 1333043 109449.7 294768.1 399685.4 145193.1 778741.9 310094.7 243266.2 297337.7 0 0 0 0 0 236664.1 180219.1 279381.3 573777.4 253195.6 247626.6 292776.8 268388.6 256938.4 196422.9 167943.8 166863.5 321126.3 350235.2 2585616.4 210956.3 264766.4 209820.1 170083 245640.4 217879.8 251344.9 214450.5 363451 162269.2 168549.9 284071.1 292431.6 199124.3 273914.9 289996.5 446622.9 205884.1 225327.8 270770.4 209177 166813.9 195342.6 219291.4 243879.6 260534.6 239289.2 228718.5 247267.7 204695.3 147226.9 0 0 0 0 0 229985.2 200016.2 197874.1 206424.5 190480.1 214345.9 196080.4 239409.8 168907.5 214739.2 204855.5 158558.4 225719.9 213667.9 245500.1 280079.9 225715.8 203113.5 262181.7 199323.4 0 0 275578.8 174165.2 2204770.6 171868.4 175605.4 1473071.4 238677.1 208808.7 228883.8 206755.9 718906.7 209929.6 198629.2 189858.8 237332.9 176926.9 186571.1 213544.6 213031.6 0 347433.8 192430.1 222145.5 280.7354_19.7 - - - - - 280.7354 19.7 4 280.8186_51.7 8888491.2 69335256.7 58336647.3 57954001 8095821 10245016.2 9925985.8 8502892.7 11103410.5 9759135.7 13458666 8296746.5 6756355.5 8003861.6 8530517.5 6662181.7 7857028.9 11776094.1 10980382.1 10613226.5 10484145 10460182 11206556.1 10430699.2 11176164.1 61477625.8 57940266.6 32956205.3 11726866.9 13241085.4 10143523.2 11903691.2 11989075.1 7256855.9 10820769.7 8736447.4 11881985.4 11792937.7 11792589.6 9240918.9 7133551.5 9710730.8 11847084.5 8580215 8826299 13419324.1 10443242.6 9556285.4 60758339.3 59095207.5 63237467.3 81276231.8 65518716.1 63680902.8 9652790.7 10685499.2 8808925.4 10118574.4 8607796.7 11673631.3 14442723.4 15201973.7 15371804.7 8510007.7 12368044.7 11244355.8 13419773.4 11132688.7 11602645.1 14006203.2 12928948.3 14579843.6 8457193.3 9457886.4 58663480.8 60506183.9 6498952.6 10786890.3 9619994.2 10477236 10449499.1 9679900.6 9675298.1 7338304.8 7672752 9493874.5 8051849.8 6724077.9 12082558.7 17098525.3 8846677.4 7236048.6 29688163.5 7805721.7 8436749.9 8498322.5 13035668.5 52305762.8 50570244.3 47408825.7 36334127.3 56791809.7 53638399.8 10883905.6 11734310.1 10764282.4 10891835.9 12718860.5 12880472.4 12960417.2 12481708.1 11328284.7 13223569.7 13443249.9 14078238.9 8860678.8 11807252.5 10282684.7 11053761.9 11815116.7 8528196 13422348.2 10333698.3 54644395.8 10589130.2 9679325.6 6118024.3 11889578 9128747.1 11009747.8 11225586.9 13207275.8 13370077.2 12250335.1 11187473 12707915.1 11677782.8 0 10835175.3 10166749.7 10121120.5 8453451.5 10919423.5 8687163.1 12399600.7 14091783 68284749.5 66198394.2 95885366.2 57748548.1 70940422 21149496.3 20062094.9 6863526.3 18249279.7 8455985.6 11031432.6 8043023.8 17836949.6 10503339.6 10450377 10144475.6 13463732.4 10580325.2 16262828.4 12249685.8 11492015.5 7739421.6 13380404.4 8877465.7 8070399.8 10200960.8 13756040.5 71881303.7 40013304.5 9073872.9 12366240.8 10372361.9 9274644 14860877.9 15113701.6 11026948.3 8633219.7 9702829 11459330.5 10251373.9 10126388.9 12785790.8 10852096.4 8810050.9 8305139.6 10224516 8870147.3 8893990 11455394.2 11380997.4 83007285.4 43523226.8 57620365.6 51099349.3 62781435.7 58850420.5 9082376.2 10359659.6 10899641.3 8856873 11797643.9 9377067.8 12005928.2 11678931.3 12828812.6 10458910.7 23827715.5 12248553.7 12131416 9140759 9499039.5 9935126.9 11135396.9 9296001.4 13816696.2 10440072.4 66553077.7 63096054 9811974.9 11064915.5 12683088.3 9493660.1 7774614.5 10760979 6236321.9 32698227.5 6220548.3 7424584.1 0 6114209.6 6593314.5 8233616.6 10156318.1 8751918.1 10091340.4 9104051.3 5333921.6 58525064.8 50291475 46489123.3 6196355.5 280.8186_51.7 - - - - - 280.8186 51.7 4 280.8259_56.9 4089434.2 20252950.4 13115756.4 14332822.5 5406876.1 5218895.9 6948231.6 3380628.2 5166854.4 5546747.5 4003060 3903241.2 4535730.9 6853067.8 6294887.7 5390891.5 7864845.9 5844456.2 7730244.3 4919775.3 4747201.5 4938579.4 8359219.2 3514233.8 8150878 14955591.9 14412842.8 22855004.6 8760467.8 6642513.4 6351450.6 6469519.5 14346823.7 6614238.3 10510499.3 8580550.9 4802300.9 15478406.5 4857024.2 3854526.9 2772065.4 5662591.5 5016739.9 4927268.9 3170037.5 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- - - 280.8903 20 4 280.9067_119 2232592.2 434447.3 0 2861415.9 8116000.3 10388394.4 0 0 6335868.7 5128846.7 4562645.1 4754977.1 5349950.9 7653056.9 4790468.4 8722378.8 6812500.3 9415857.9 4804538.1 5002302.8 2897233.1 7175606.6 7876190.7 2834004.2 6654094.9 0 0 4883020.7 6156687.4 10015629.9 0 9449189.1 5276215.9 6186608.6 11950544.1 5578359.2 5130092.2 4711751.2 0 0 4911163.6 8491160.2 6202614 0 4248022.1 3816879.5 2501363.5 5293233.7 4954061.4 0 0 0 0 0 5043646.5 8447955.4 3038262.7 0 10259810.7 4845789.2 7626441.8 7222471.3 8272948.3 5290327.1 6072158.8 0 9074637.8 5079081.7 6641132.8 5160958.2 5497136.9 5971518.4 3309053.4 4108886.2 0 0 0 4328484.1 2682061.1 2376927.5 4518639.8 4664598.7 5668627.2 3119946.2 5950106.3 0 0 5898214.8 4735748.9 7578757.1 7788660.7 5549899.7 3600903.4 13375326 0 4216344.3 2802632.3 0 0 0 0 0 0 5920054.8 0 0 2612672.8 2236389.7 15995884.9 8023917 7936169.6 6186274.6 4467747.7 2528346.9 8709633.6 5164323.6 3757168.8 4941391.3 6429872.4 5474857.8 6025801.9 5424172.3 8256374.3 0 4885084.2 5655525.7 0 4796876.6 5413277.1 4240075.1 6454183.3 4896036.7 5086801.4 2524578.6 6571879.9 5853929.9 5693117.3 0 5391012.7 5393805.1 4733206.8 5320571.1 3841198.2 5724638.3 3765165.7 8091240.7 0 0 0 0 8372618.9 2948482.8 10063936.6 0 7335719.8 12542154.5 0 4373396.8 6312021.8 10458986.5 7534183 0 8605735.8 4600648.9 7649541 6603421.7 6568313.3 5073714.9 2563648.4 8553116 0 5089844.6 4529499.5 6341020.9 0 3818254.4 4060966.1 0 3077650.6 0 4523373.4 0 5113493 4375214.2 4404170.8 4560990.4 3891213.7 4314989.9 3107829.6 8048361.5 4843774 3730694.8 0 0 8250734.4 6539490.6 2958014.8 2502322.4 0 0 0 0 4984780.8 12404754.9 0 3630318.5 9103734 3117197 4050052.1 0 2777196.1 7699251.9 8479099.2 0 0 7421173.3 4673741.1 5679602 5416046.9 1638458.9 7483125 6547609.2 0 0 3178006.9 4587711.6 7378240.2 4892475.9 4628381.1 4652525.5 5411181.3 4579796.7 2443759.1 0 0 0 4957544 5176904.1 5995099.8 8721766.6 5268042.1 12059354.3 4799646.2 0 2905928.3 0 5200058.8 280.9067_119 - - - - - 280.9067 119 4 280.9239_59.4 583907 9772728.1 7157327.3 5289253.9 0 0 0 0 0 2104567.8 0 1907715.4 0 0 0 2022367.2 0 1405466.5 1094525.6 1863248.1 1266377.2 3675332.7 1843914.6 0 0 8640637.9 5788255.6 3338990.3 0 0 0 0 752372.4 3571325.3 1370652.6 0 849657.9 1603939 0 0 0 1658785.7 0 3503715.1 2528457.8 0 0 2952272.6 7686234.2 9801598.9 12722019.3 11596258.5 0 6694263.6 1787384.5 0 0 0 0 2055142 0 0 944404.4 0 2119402.6 0 0 838366.1 0 0 0 1676652.9 0 1582822.4 0 3722292.7 0 0 0 0 1316692.6 0 0 757465.6 0 0 0 0 1052516.1 2347767.8 0 2431296.4 3107681 0 0 0 0 8510241.6 8417272.5 9493627.3 13174105.6 8128569.9 7073158.8 0 0 3270776.2 0 0 0 0 2768414.9 0 0 0 1963680.7 0 0 1715761.1 777018 967904.1 0 0 1613459.3 6405360.4 0 564473.1 0 2890871.5 1952863.4 0 0 1552779.9 0 0 649528.6 0 0 0 0 0 2565436.8 3096006.8 4195835.8 786705 4454897.8 0 0 0 5761056.5 10586448.6 2677410.7 6910934.6 2894768.5 0 0 0 0 2705800 7532810.9 0 0 2358696.2 1061446.5 0 0 1087326 0 2470615.9 0 0 0 0 1263014.7 0 7645756.8 0 559878.3 0 2391463.2 0 0 0 340029.9 0 2762953.3 0 4176736.5 2323978.4 1956323.4 0 1795581.2 1231045 3372547.5 0 7076897.1 1898620.7 7411193.6 0 12583315.6 10905459 3257346.5 2572247.5 0 0 0 910696.5 0 0 2303874.5 0 0 0 1283163.2 0 715294.7 0 0 1822032 1169322.8 0 2139362.3 3567877 7572460.4 7481216 1835364.1 3896781.4 0 0 2614939.5 1133196.1 1174279.2 6968388.6 0 0 0 0 1750858.5 1500509.3 0 0 0 0 0 6707596.8 5730575.8 11730832.5 0 280.9239_59.4 C18424;C18946 Metam-sodium;Carbam;Thioquinox 2M+Na;M+2Na-H Multiple NA;NA 280.9239 59.4 4;4 280.9669_23.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263121.4 0 0 1460806.3 233401.6 0 0 0 0 992172.9 3433264.8 0 693895.2 307056.3 0 0 0 0 0 255734.8 0 0 0 0 452759.4 0 0 0 3804569.4 0 445404.5 416741.9 461062.2 356108.9 0 0 5549302.6 0 193046 0 1341684.6 288948.9 307484.2 0 0 0 373381.3 0 0 0 457359.1 0 2057508.4 0 1070855.2 0 0 366434.3 0 0 0 350077.9 0 377514.8 0 333686.5 0 310109 0 0 0 0 0 0 1535168.3 1880861.9 0 1681084.1 0 0 636536.2 1197155.1 0 328552.5 0 313235.5 2374115.6 0 347165.7 389914.6 442731.3 0 393380.5 0 383658.4 0 330598 413138.6 0 333480.9 465872.6 389618.2 0 0 0 0 0 0 3539009.7 2731776.4 2043111.5 633111.5 605426.1 0 451533.7 335439.1 0 415394.9 397138 0 0 0 2273115.2 0 373312.6 0 392582.6 341875 2029207.5 0 2052192.9 0 4887273.3 251935 0 0 3163200.3 409976.3 497372.4 436039.5 0 400355.4 0 0 0 542156.3 0 0 0 0 577828.4 2431179 657070.2 530463.1 0 444868.1 0 500110.1 0 452902.9 534788.8 0 532066.4 508832.5 0 0 0 0 526478 0 0 509826 5257012.1 576077.3 0 0 0 619783.6 528544.1 1445744.5 648357.4 488969.6 816679 547472.4 0 219238 223670 352886.2 3489906.3 0 418260.3 1611562.3 619926.7 579673 275620.4 430870.2 0 0 0 0 0 474526.6 496763.8 1725954.2 0 0 459780.6 326206.8 261660.6 342226.5 462555.3 0 0 1230741.9 520460.2 511710.9 518397.6 0 3451348.6 2293877.5 519579.4 1723698.3 431855.5 0 0 0 579611.9 585951.2 448645.2 3442632.4 0 0 280.9669_23.6 - - - - - 280.9669 23.6 4 280.9869_61.8 8919228.6 2939173.6 7159674.4 7568276.9 13581875.3 10991010.4 9057479.1 12247916.6 9487189.8 14411642.6 10795547.3 11956328.9 9365405.3 11548223.5 6805445.7 9215611.9 11522718.6 12274071.3 12215530 11218874.7 11984725.4 11133209.5 8378537.1 12004979 9919625 5908045.1 9900020.1 9450480 13149536.6 9296706.6 10028816 13872237.7 9909484.2 10334812.4 9565983.1 7904264.7 10254892.3 0 9907191 11682295.2 7762045.9 11825432.1 7171200.2 10281159.7 14008088 12387800.4 8701669.1 12533727.6 4894757.2 0 0 0 0 9326481.7 17037789.9 8917586.1 12380091.2 9640221 11399620.8 12318559.8 12657567 14776875.8 8424746.8 10106098.5 11772632.7 11037568.7 9325368.4 8568501.5 11574081.7 14469034.6 11751569.2 9187076.5 12080086.3 10795686.1 8354735.1 0 8465545.5 12365649 12077771.9 12720181 10758212.4 10138701.8 14207321.1 7201655.8 7357669.2 7289594.2 8523084.7 11742795 11255603 9079165.7 5473942.3 10375792.8 8585312.2 6948698.6 5750113 10547110.3 10458914 0 0 0 0 0 0 7840877.9 0 9046261.5 9454627.2 11573939.5 8690699.2 17304717.8 10951656.3 9536604.8 13997470.5 7120475.9 11498930.7 9558816 11091716.2 14486340.7 10619763.8 11703967.7 11192739.8 14351775.2 10162309.5 0 6935081.7 11893279.6 10106796.3 10073959.2 7872449.2 14333480 7088577 11057228.6 8501196.5 12675486 9142928.9 12156650.6 9153891.7 0 9178656.3 9682590.8 11282696.8 11413951.8 10544675.8 6085924.6 9853392 12394144.8 9335292.6 8132521.1 11813182.5 0 0 0 13363755.9 9288742 6432814.9 6297512.1 5762596 12535862.8 13026408.9 8936378.1 9220379.2 11202040.3 11656937.2 8257857.2 9986381.1 10617048 9824730.3 7478907.1 7953214.9 7302932.2 6827082.2 11087193.9 12337041 11203527.1 0 10422256 9936410 12142608 16035069.8 11238036.9 8191678.5 10637646.6 8270607.4 9599215.8 10075119.7 11972854.8 12208684.5 8117520.1 14593160.1 7302766.3 8451337.9 10335445 15325936.3 11881065.9 12967581.9 12232935.3 8283943.3 0 0 10244188.5 6454323.9 7963355.1 13891810.1 11947840.4 6057549.2 13153067.2 11743426.8 8717927.2 11591003.2 11187574.6 11278287.7 8608864.3 13221758.4 9636361.6 8533479.6 9468012.1 12739760.6 15881932.1 11406831.9 3915639.6 11238520.1 10148985.1 7138251.1 9432591.3 12514430.9 11117201 8522708.8 11280412.9 10760833.5 12859933.8 14539494.3 10274187.8 9409228.3 7621810.9 0 9156226.9 11079282.9 10541724.9 9690177.9 6993042.7 8969464.3 6853474.8 11178933.9 6938035.8 0 0 8089796.8 280.9869_61.8 C06641;C14611;C18793 Bis(4-chlorophenyl)methane;DDM;1-Chloro-2-(chlorophenylmethyl)benzene;Metobromuron M+2Na-H;M+2Na-H;M+Na Multiple NA;NA;NA 280.9869 61.8 4;4;4 280.9929_291.9 2869143.5 4797110.2 4517967.1 6087400.8 0 2452193 2707887.6 0 2353271.4 2440052.7 2735662.8 2656349.5 2320107.3 2278119.9 3102038.5 2485380.1 2808686.3 2768177.9 2743806.6 2886911.9 3189319.9 2825385.3 0 3206255.9 2565108.9 5316064.8 5919329.7 2554791 3110604.8 2552321.4 2711368.6 2603546.6 2129905.8 3540629.3 3185059.1 2833840.8 3773942.5 3504983.9 2941245.2 3120321 3320247 3331193.5 1620244.4 2334020.1 2140259.3 1923803.2 5146622.7 4074739.6 5832955.7 5108367.2 4884537.2 2343306.8 1254799.2 1872824.9 4091215.6 3853738.7 4824863.2 5386616.2 3241598.6 2482344.6 4872904.5 3870362.8 3633889 4022665.4 4367205.6 0 3325846.9 2891118.9 3471628.3 5079762.8 2827627.2 2938647.6 4439644.1 3158127.3 1407076 1382866.9 4221007.2 5571481.2 2557325.5 4002375.3 1844206.3 4455928.6 3876121.7 3086836.8 3104751.5 1894124.9 3360058.3 2665840.7 3327555.6 2716869.4 3121224.1 2471691.1 2028386.4 1747141.5 4110277.4 3904259.8 3488585.3 2247047.1 2148550.2 1785932.5 2066755.6 2147247.8 1309020.9 2855621.8 0 2815843 3755305.2 2188215.2 2531073.3 3442548.3 3561485.8 4204832.5 2273124.6 3606967.5 3335063.2 2264691.5 3638005.6 1241576.2 3918708 3439945.9 2902158.6 3570907.2 1350571.4 2536933.6 4404174.6 3483350.4 1457989.1 3348333.2 2990341.8 2967062.5 2927814 3354383.2 3433564 4689497.6 2801714.5 3580281.3 3556771 2187571.9 4375708 5358516.8 5101594.3 5409692.3 3336145.9 2334633.2 2401146.8 4997751.3 2469044.4 2146926.8 1846449.9 2120619.7 0 2681678.3 1606306.6 1612487.2 3281039.4 0 0 4482262 0 0 3275267.7 3159186 3078819 2574681.3 2699649.2 3737194.2 3276832.8 4167054.5 137371.2 3379711.9 3803305.6 4706243.2 2698106.1 2928514.8 3664354.6 2071099.8 3028438.1 66252.1 4482248.1 3430734.6 3721452.1 3645420.1 3386612.1 3619115.2 3065518.1 0 3553512.7 2688036.5 4706212.9 3441628.4 4358319.3 3103191.9 4125854.2 2587698.2 2527881.2 3448035.8 1901171.8 1092718.1 2788735.1 2551375.8 2183458.5 801619 3938360 1652455.4 4218269.3 4134089.9 2750130.1 3581484.5 3363925.6 3400304.8 4762062.6 3697849.6 0 2042157.6 3333689.5 4336700.1 1878114.9 4114643.9 1315615.4 3330482.4 3470765.1 3403840.2 2313135.7 2438965.8 4022826.5 4076457.1 3989097.3 3118935.2 3486705.8 3171522.2 3282950.3 3068153.6 2306902.3 1769794.4 1959319.1 4190090.6 4552195.5 4969428.2 1420046.3 3117429.2 2087240.6 0 3865871.3 2256675.7 1011622.3 3319982.7 3978043.4 280.9929_291.9 C08051 Sulfacetamide sodium anhydrous M+2Na-H Unique NA 280.9929 291.9 4 281.009_47.2 103490233.9 139790420.1 131021410.2 132919080.3 156001075.6 151087454.9 165798327.1 170225317.8 133843046.1 108678144 152288086.9 142490348.4 161208500.4 147688030.7 166365496.3 160972000.1 140755279.6 169754305.1 151298835.3 149209950.1 108213601.6 127922927.6 146103177.6 162635406.7 163886772.6 134011429.2 128010379.7 160514981.4 136790159.4 144001948.3 173032381.6 170954794.8 120694414.5 106096501.9 191789029.5 80135613.9 176932794.5 113394033.9 190495201 172965942.5 116718689 161299002.2 158932435.6 146403969.8 102679570.5 127094861.8 146197827.4 135979636.1 112296901.9 110408573.2 152608160.3 137427947.3 84532447.8 80014645 161437839.9 141400599.5 164995465 172699007.3 148755996.6 163489662.6 164980728.2 175037668.6 144464275.7 139121986 148375993.5 181457262.4 163745794.8 142754540.5 152999319.7 156360540.4 190449084 133595964.6 133703589.8 148335408.2 114290946.5 97889728.6 113123286.8 141479204.5 143686155.9 174843940.1 120394626.7 145839218.4 129023789.7 108827053 146917444.2 169195858.6 137607901.5 101685186.9 171917641.2 140260820.8 171492747.2 122746099.8 182860918.5 148683859.1 152490059.6 133277401.5 119515280 129394646.5 124869510.7 143333670.1 146056807.1 127290409.2 126311243.1 122096634.6 127089599 137010887.4 204822868.9 164884329.4 137595346.5 152438056.5 160103373.2 123210653.6 158987063.8 153191404.7 151564105.2 108897562 141354236.4 135127093.9 121778415.8 139949426 145399436.6 155338077.8 168213335.6 128204425.1 147558666.4 115800470.1 232287501.1 162542229.1 140073232.6 146037593.1 143337100.7 131187960.2 189620951.3 152264759.4 141585599.5 73982112.6 146934899.8 0 130379277.6 131556405 172152011.8 136513696.2 154473769.2 138033882.3 115159022.5 112800994.8 139257883.9 125372874.6 157080174.9 141670023.2 95056855.7 76064011.2 119480415.7 141611277.7 183334665.8 174046773.6 157934074.1 155338328.2 170143797.4 158459960.3 142852435.1 184523991.1 147180307.8 126892626 177448310.7 164922322.4 106293438.9 121181765.5 118899744 141712172.4 121825092.1 150958219.6 155152230.4 130550705.7 110294420.8 160128573.5 140185817.4 151339443.5 118334683.2 163760635.4 131487360 135323476.4 127952423.6 131949436.5 182235398.7 139969931 145251847.7 164585323.3 123791149.8 184830437.6 154579488.1 126717555.7 122458119.4 185370257.5 141158802.7 137506217.8 158578801.8 157042219.4 146468037.5 157504511.3 141723904.9 138015259 165683500.8 138517661.8 145733285.7 168736304 132543962.7 150671697.9 154120052.5 117252866.6 117278598.7 124268537 155956654.6 166889420.5 162068989.7 148748201.1 148254344.2 95665765.2 122450924.2 154717207.4 153196782.4 138876818.2 142504358.3 134783753.4 141313785.5 163142914 155590341.1 141118791 122515662.7 143375952.6 100432854.7 168062465.8 100251488.1 133901869.8 35051270.2 145186444.3 125032820.4 157089079.8 125854518 163040311.5 156411466.7 181474273.9 150316215.4 141510592.2 137194232.2 157760349.1 104948148.8 281.009_47.2 C18672;C19688 Methylmercury;Methylmercury ion;CH3Hg;2-Imino-3-(7-chloroindol-3-yl)propanoate;7-Chlorodehydrotryptophan M+ACN+Na;M+2Na-H Multiple NA;NA 281.009 47.2 4;4 281.1079_67.2 480678.3 365249.9 359051.2 339824.2 665919.5 1031018.1 2001091.7 0 1900337.2 1309656.4 0 760680.4 1377192.7 724165.9 210499.2 135860.9 711175.5 845780.4 3538003.3 1668479.7 2170611.9 1448363.5 282239.8 2403157.6 3939781.6 0 0 2133725.5 2993764.6 608833.8 890881.3 1028709.5 235085.8 943372.3 1349114.3 1097677.9 915845.9 1577032.4 886406.6 2141095.4 405711.4 242637 1141647.9 425714 1317873.8 844004.2 663347.6 1737044.7 0 0 0 0 0 0 372027.7 1129276.6 693440.7 819637.7 1013971.7 1071627.5 871430.7 1058170.2 487356.2 286012.7 914467.6 642015.2 776119.4 757482.6 580537.9 909832.7 445921.3 387916.9 1273855.8 3639899.8 0 0 0 1770175.8 479142.2 9108763.2 609123.9 9087456.8 671073.3 0 370696.6 570303.7 531434.2 486064.8 0 392377.5 303757.7 384869.3 523723.6 2245144.9 0 0 514965.3 0 0 648185 0 0 0 0 848628.5 0 721482.2 599546.6 1009767.6 1404811.3 826588.9 653190.6 1026928.4 732590.6 505190.7 688551.4 492809 0 549248.8 799544.9 579021.6 646265.5 649874.7 0 1022271.8 463589.8 1578241.6 0 602388 567393.7 504054.8 10656060.3 1047002.1 723014.9 608727.8 7471006.2 454069.8 0 627244.3 522003.6 596457 762653.3 637427 474731.5 665416.7 938206 0 0 0 0 0 0 0 0 726537.7 1405829 0 78626.1 390229.4 496351.8 0 233305.5 0 250626.1 624997.7 946630 998492.4 0 0 0 0 4736073.6 0 0 0 0 0 556703.2 766321 0 8320370.8 0 0 0 0 690622.2 768944 0 0 0 0 511809.4 436998 398238.7 635307.3 0 0 0 0 0 0 0 0 0 0 326618.6 0 550034.3 0 5607013.6 289017 0 551810 0 5799919.2 2039339.3 456964.6 0 288982.5 0 138853.4 268871.1 0 0 0 0 0 0 0 0 0 622919.4 0 0 0 271930 0 0 2264204.9 0 0 0 0 0 0 0 0 281.1079_67.2 C01661;C07650;C11095;C11230;C11618;C12427;C16627 Doxorubicin;Adriamycin;Gemcitabine;Clomazone;FMC57020;Epirubicin;Puromycin dihydrochloride;10-Carboxy-13-deoxycarminomycin;D 788-1;Albendazole-2-aminosulfone M+H+NH4;M+NH4;M+ACN+H;M+H+NH4;M+H+NH4;M+H+NH4;M+ACN+H Multiple InChIKey=AOJJSUZBOXZQNB-TZSSRYMLSA-N;InChIKey=SDUQYLNIPVEERB-QPPQHZFASA-N;NA;InChIKey=AOJJSUZBOXZQNB-VTZDEGQISA-N;NA;NA;NA 281.1079 67.2 4;4;4;4;4;4;4 281.1374_26 10344900.2 13304550.8 3214998.4 3284537.6 14082575.6 15156878.9 13457136.8 19189078.9 17724723.6 16763433.2 12018995.3 13807494.4 16069308.9 19821531 16087467.6 16832974.1 19503831.7 20656604.7 13878778.8 25290238.2 18257074.7 16573207.6 18404926.1 12601791.5 36702703.1 3219367.2 0 26413211.7 15345567.4 22036105.7 22993072.6 18157817.2 14318409.8 17470577.2 16235205.7 18160031.1 24876618.1 16249289.1 17254268 21789194.4 13842552.8 13593808.7 14674501.7 18859711.8 13459657.8 12477791.4 14922643.3 10831891.6 3214128.5 5524967.8 8469506.7 12612441.8 9641639.5 7766746.3 20171390.6 15520502.6 17935895.4 17028374 16059574 18617238.6 18347088.9 23329706.1 15455244.5 16106896.4 19628675.6 18537755.8 10750285.3 17127693.8 14421238.6 27332032.3 24728542 23419052.4 12166933.6 16873651.9 8272795.4 0 39023156 11102135.8 23319372.3 18091448.4 22280091.7 18544718.7 19897005.4 13035154.8 8882207.4 13648863.1 4390670.3 14424600.8 22204388.9 17214652.9 14851692.9 16257417 21675862.5 16103487.3 10142431.1 14552200.5 13355826.3 4345887.9 5858041.1 18046990.7 9189316.7 9685379.7 8343309.2 17838280.7 20056122.8 17412293.9 17852715.7 14427073.7 17627153 30551763.9 16121739.6 22405845 22129616.2 26600085.8 15855841.5 15891550.9 10509562.7 19071578.4 11260269.3 15517583.3 16738006.7 14813178.5 11086510.9 4256932.3 14108133.6 13993038 9839046.1 22348895.8 13564026.9 15254271.6 14415108.5 14196967.7 14182113.7 21289814.8 19053209.2 25276314.9 18143836.4 3247549.5 30557167.6 15984598.5 20122499.4 15486286.5 15243857 18861716.7 12853153.2 19877032.6 4533804.1 4399925.1 9571081.5 8510818.7 0 0 18086904.5 19346816.2 11464088.8 21804501.1 12715819.3 38590824.1 10381103.8 15713013.6 14216934.4 16146224 16627670.9 22776864.4 14515685.3 20533227.7 16478268.2 10753367.7 14854859.1 19906343.2 17816701.4 12537376.6 14211772.5 3874490.5 6908275.3 12073367.9 23244665.6 18096158.6 16787710.4 27076246.8 15857082.6 14142602.3 16311122.8 13812693.3 23227235.9 15844536.8 18876627.7 16126418.3 32386711.4 15395440.8 11168089.7 20300079.7 14519178 12858744.4 17465722.5 12044082.9 6370970.5 8186227.2 16924388.7 16703926.5 3395697.4 0 7390449.6 18759554.9 19866643.5 8617432.6 20395301.7 21112574.8 9926561.4 9093806.2 26978669.7 10638944.2 12495713.1 24685981.5 11327349.7 12876473 9074600.9 14746310.3 19277208.4 25471962.8 19396762.5 13888009.4 0 0 17032358.9 16898882.2 16251154 9410371.2 21503346.1 17786919.1 27317005 18970902.8 15471762.3 19415867.2 0 20180837.8 9234499.7 22713296.6 21859561.8 13292832.2 12985389.6 11489999.8 22437234.3 0 0 9643617.6 6804523.3 281.1374_26 C09346;C09480;C09707;C15514 Autumnolide;Hymenoflorin;Phaseic acid;8-Hydroxyabscisate;8-Hydroxyabscisic acid M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA 281.1374 26 3;3;3;3 281.1654_30.2 5085342.4 24897447 49790170.7 43005196.6 5380646 0 0 0 0 0 4536341.9 0 0 4516965.5 0 0 0 0 0 0 0 0 5004017.7 4665061.9 0 37620934.2 27741712.9 0 0 4564713.2 0 0 0 0 0 0 0 4601458.2 0 0 4590485 4602758.3 4520914.9 5048017.3 4558779.3 0 4569592.3 4947364.2 50222926.5 48854913.4 30482318.2 13677792.8 44019685.8 44879438 0 0 0 0 0 0 0 0 0 4851117.8 0 1707577.1 0 0 1691004.3 0 0 0 2572875.9 1734551.2 41091727 38367476 0 1739160.4 0 0 0 0 0 0 1725039.8 0 0 1732811.9 0 0 0 1707891.6 0 0 1783359.9 0 0 40042823.1 40044228.1 20708888.2 16843399.2 47288559.6 27416183.8 0 0 0 0 2602426.8 0 2624341.9 0 0 0 0 2582530.9 0 0 0 0 0 0 3157967.2 2614712.3 42416687.6 2551120 0 2535385.4 0 0 0 0 0 0 0 0 4006020.3 2571234.4 2661311.3 0 2963369.9 0 0 0 0 0 0 43877487.2 46380415.4 26181233.5 16857052.7 17526444.3 34534512.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 49217701.3 29875492.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43661273.2 11901886.4 6354383.6 23865002.7 17107040.8 46080534.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 918853.4 0 0 36765377.3 24896751.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28495348.6 43085394.8 19282237.1 0 281.1654_30.2 C03343;C14214;C15205 2-Ethylhexyl phthalate;Dibutyl phthalate;Di-n-butyl phthalate;Dibutyl 12-benzenedicarboxylate;Diisobutyl phthalate;DIBP M_[+3];M_[+3];M_[+3] Multiple InChIKey=DJDSLBVSSOQSLW-UHFFFAOYSA-N;InChIKey=DOIRQSBPFJWKBE-UHFFFAOYSA-N;InChIKey=MGWAVDBGNNKXQV-UHFFFAOYSA-N 281.1654 30.2 2;2;2 281.2386_26.3 1389515.7 1296396.5 9577489.4 2002167.2 0 2146672.5 2465450.7 1861028.5 3856519.5 3623364.3 1999482.5 1369134.4 643539.4 8332.7 1455606.7 1701105.6 829534.7 0 2482132.6 2006066.8 7695560.9 2598766 2455231.2 1626344.6 1599678.5 7381107.4 3225964.5 2431644.7 2046041.9 1808173.8 1769696.2 2445629.4 3557478.9 2197256.9 146942.9 1377929.1 1948161.5 1460589.4 4476956.2 787950.3 1998335.2 2803573.8 4158678.7 1487308 4724661 4344425.3 2882954.9 999431.8 4186670.9 13366713.6 3358682.2 1743469.3 5367510.1 4060062.8 877449.8 1633807.2 1333762.3 1052172.8 3413555.6 1787109.4 370388.1 3322719.6 1680774.9 1344361.2 1071126.5 3975840.7 3275265.5 1626627.8 2250266 1767631.3 2674988.7 1346375.2 2137041.2 2033263.8 3687623.5 0 366291.4 3378566.3 3422189.4 2534489.1 1273480.6 2331279.4 728058.7 2001472.8 3164811.4 3307356.6 2934600.2 4995546.1 1573959.4 1348284.7 1200004.5 1985186 663719.2 661640.6 2390535.5 3913816.5 7313940.9 3221278.9 10814631.6 13354166 0 10816455.9 2653836.7 1562331.4 1568813.6 1057866.6 1489225.4 1170197.9 2674273 2059705.5 2960878.2 2042357.4 2358296.2 2176553.8 3296843.1 1170431 3721302.7 1607772 1953274.4 5038582.8 718563 3725889.8 2747364.3 3343349.2 2796121.7 2118972.2 2512975.7 2202528.7 2679817 2218013.7 883154.2 7006335.1 1056863.7 2653652.4 663261.7 1850097.2 891330.8 200776.9 2410269.3 1970691.5 3592603.8 1256924.4 1151771.7 642694.4 4496884.5 3772141.4 3869373.9 12994194.3 2676229.1 7818371.7 3537114.6 10507671.2 1979784.3 635027.4 1800150.4 828442.3 1479963.3 1452567.3 1063582.5 949530.1 2364252.2 2802063.3 2053642.3 3060367.1 1542773.6 3358438.9 2528597.3 2460610.3 0 1541132.4 4263583.1 2179979.2 2591369 12623829.4 1823634 1045326.2 7788317.8 682702.4 2219706.6 2005016.9 2721082 2370967.7 1789190.7 1871201.4 1356679.5 2288328.3 1524957.5 2426227.8 758335 1797650.6 2666829.5 907804.5 3771498.6 7370716.3 2952508 2118022 1284949 1549517.8 2706911.5 1014273.4 3645664.5 8806577.4 2599465.7 5356678.8 2745391.3 2410738.2 4101074.9 1630310.7 1735349.9 1309625 2313829.3 1920415.4 1458620.9 2161744.9 1811316.7 1922601.7 3385795.3 2040371.1 1872146.3 4217012.5 3484252.7 2129670.8 12742540.9 616085.7 6420772.6 1664526.8 1455775.4 2020666.9 2666734.5 3739791.8 2692164.3 1700966.9 911375.8 2308472.2 664467.3 1460356.8 2370719.9 1744799.6 551870.3 8726606.9 1339895.8 2837768.5 2573695.9 2352956.4 1280731.6 566069.9 909743.2 281.2386_26.3 - - - - - 281.2386 26.3 4 281.2475_25.9 30289050 27097127.1 24134860.3 22818389.1 76418145.6 229899296.4 66714855.7 53532232.9 120482422.5 236497717.9 91633612.8 98076700.9 32208850.4 33353007.1 85776367.7 52619489.8 36482507.6 110277561.1 103240507.9 80237490.7 130180172.4 93799204.2 61400179.2 37664654.7 74163325.5 29259182.9 26569663.7 89219386 97723037.7 85652320.3 45184454.4 56336013.7 99575178.4 77730330.2 37076130.1 63060221.9 53639776.8 71356053.2 111242986.2 50628617.2 53435254.5 122613611 164657982.4 49988397.3 166062259.7 231011639.5 72840726.6 112147172.9 29344217.5 23028897.2 35807271 41383455.5 35771953.1 40246068.8 57945355.5 54918205.6 64088560.3 62595117.5 90678752.5 191087855.6 35768142.4 121812134.9 58190420.3 48797051.9 36992456.5 121510800.1 60829298.4 69752210.8 166109036.7 87423610.8 109200250.3 90756380.7 68589988.2 50525057.4 39836646.2 36106539.2 37870930.2 82211944.1 178456954.2 92488519 68688451.7 67538453.5 62902572.6 52529586.9 55533557.9 49193316.2 61130978.3 40991099.8 171567990.1 54876261.9 41690517.1 68590217.1 50640002.9 33171310.2 64203298.9 163026962.6 289922031.7 31583870.7 30759689.3 39551629.1 17877882.4 11000941.6 9165654.8 42995509.7 194663156.1 100653360.2 71338806.8 43414999.1 144069865.6 137046331.3 74218796.5 118518761.6 120106811.5 66617355.5 129647260.5 27116846.8 91296059.4 78527409.8 62608726.5 151240192.5 29030394.2 133842195.1 115135751.4 14632697.1 160596884.8 61967703 52800723.9 73413563.8 57286170.6 68301698 34768179.8 152320318.3 56352443.4 148652812.7 61391482.9 46004432.3 43527462.6 0 131429722.4 107016334.1 102938287.3 65453484.1 32897068 5326267 145779951.6 67615054.1 35267046.6 25694701.8 57900093.3 42788129.3 43099729.8 28947360.3 96447333.7 27363082 39847881.5 42830518.5 75169562.7 85476893.6 78729584 85126689.6 100718254.9 66558424.4 69566433.6 135551660.1 41955108.5 105618792.9 63469677.5 76378965.7 263465059 65942957.9 97719035.9 63084359.6 92475889.3 47594000.3 34582896.2 39997521.1 131473635.8 54215565.2 84102986.5 94869032.6 323171052.3 60233115.6 57871635.8 70952467.6 69287153.9 60473514 51176346.7 63373735.9 36453442.4 78532856.8 47341982.4 47711349.7 152080222.7 73095978.9 84382918.5 73000779.4 36574129.6 36070084.8 46418052.9 37312505.8 29640943.8 27674652.8 74304122.6 271814516.7 112142080.6 66057618.1 107420719.2 67709819.8 44629884.8 80590214.4 79262873.5 109255687.9 179826805.5 47770357.4 75526507.7 57326937.4 124508541.9 60079687.4 62916001.1 141234214.6 92756334 103528203.9 27878334.1 26537400.6 257088665.1 82681322.5 50480875.7 55577709.9 68607689 132201198.8 85175542.8 144521303.4 49842217.1 58926411.3 13378508 67226104.9 76589114 79484754.3 70565657.8 96903770.5 39386159.9 74806230 45317353.3 23426083.4 23283876.8 35034850.5 48605045.3 281.2475_25.9 C01595;C01595;C01595;C01595;C01595 Chaulmoogric acid;9-cis11-trans-Octadecadienoate;(9Z11E)-Octadecadienoic acid;Linoleate;Linoleic acid;(9Z12Z)-Octadecadienoic acid;9-cis12-cis-Octadecadienoate;9-cis12-cis-Octadecadienoic acid;Stearolic acid;9-Stearolic acid;Malvalic 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 281.2475 25.9 1;1;1;1;1 281.9273_117.3 0 0 0 0 2375919.6 2742022.8 2454631.3 2560987.7 2148185.6 1905660.9 0 2398672.7 1909693.7 0 1968194.7 0 0 2545547 1595035.3 2519034.6 2857699.4 1747953.1 2108251.8 0 1926065.5 3827527.5 0 2156290 0 2403031.3 1990328.5 2173763.1 1813083 2594676.3 2141203.5 4519596.3 2105617.6 2871901.4 2395274.9 1571718.9 2286872.5 1508488.1 0 0 1763504.7 1653147.7 0 2159030.7 1820271.3 0 0 0 0 0 0 2502087.8 2333039.6 0 3267731.1 0 0 1741800.7 1939446.6 2283310.9 3127037.2 1645819.5 1451085.8 2181715.6 2902972.8 0 0 1954822.2 0 1688497.9 0 0 2658031.7 0 0 0 1834208 2000842.4 950096.6 1547385.3 0 0 2199409.5 2807014.3 2648754.9 2831097.7 1663164.1 2408780.2 0 2211224.2 0 0 0 0 0 0 0 0 3598843.6 0 0 0 2059369.1 0 2930099.6 0 0 0 0 1722303.2 0 3756915.4 1679615.8 2154324.2 1120043.1 2017207.2 2243624.8 2260037.3 2947726 0 0 1458911.5 0 1550482.7 0 1985551.8 0 2346081.4 0 1965545.7 1839121.4 2990322.9 2173050.1 0 2306100.8 2116473.5 2727995.7 2732905.1 0 2322277.8 2879835.3 2152403 0 2445954.8 0 1670108.3 2211664 0 2324058.3 1768013 2466042.9 2151213.1 1446600 1567395.6 3523639.9 3053547.6 1337658.7 2935925.8 2852777.4 2391394.3 1930126.5 1480990 2187257.5 2144430 2203426.7 2895230 1918061.4 1443969.8 0 2713816.8 0 0 2309589.3 3506074.9 0 0 0 0 2554325.6 2325132 0 2188939.4 0 0 2167531.6 1779270.3 0 0 0 0 0 2586901.1 0 0 0 0 0 4288262.6 1940294.5 2268636.1 0 0 2522910.3 0 0 1603976.9 0 0 0 0 0 2302582.4 0 0 0 0 0 0 0 0 0 2198850.1 2127338.8 0 2500769 0 2222387.9 0 0 0 0 1854774.6 2172770.9 0 0 2605742.6 0 2029022 0 0 0 0 0 281.9273_117.3 - - - - - 281.9273 117.3 4 281.944_63.8 1891580.8 1278089.5 4365217.3 1516160.8 1687491.5 6622862.9 4836520 2287286.1 5972301.3 5871941.9 5314368.4 3692492.3 3114248.7 5761256.6 9595782.2 3372935.8 3853257 4515247.9 9735671.2 4872656 4090241.5 2874266.1 4147075.1 4376442.2 5737742.5 1924555.6 340505.6 3928742.1 4300812.5 5924720.2 7338804.7 6209714.3 7788280.1 3501540.3 7044269.6 3860273.6 4819868.4 7894408.1 8119619.5 6619596.9 2996549.1 3430559.5 8890681 5796158.6 1797344.4 8255448.5 5621263 0 5824441.8 6345782.1 8662241.2 18528483.5 5235661.9 3720267.5 3899637.6 5020837.2 2707147.7 1409060.6 4040567.4 6730671.9 4880801.3 3756138.8 2317124.6 3854483.3 6565201.6 6386416.9 5736501.6 2703099 5175544.8 3520273.5 4189067.7 5797069.4 4182346.2 6454619.9 3840335.8 4210201.2 4663919.3 8540088.5 3961287.1 4610192.7 4122203.7 1758898.3 5703133.9 3549005.9 3741744.4 4156617.8 5059607.1 6488610 5840348.3 4589048.7 5684449.1 3292955.9 5393811.1 4290730.6 3651897.1 3510860.8 4607348 3800044.4 3425775.7 6113092 4594776.6 2740815.4 2577599.8 5001230.5 5961235.9 2666352.4 5259500 4512629.4 4623948 6124353 5298370.1 4433404.8 8289787.4 2835245.5 4219835.1 4643990.2 5058440.8 3547154.8 4003301.9 2066346.2 3892028.8 5681183.9 3271870 3495122.4 5520598.2 3699474.1 9208725.3 7015300.5 3577176.8 3340699.4 3695693.3 4358534.5 6993356.1 4343650.4 3405697.5 3248498 3815930.8 0 4282820.7 2800312 3999421.7 3653637.1 3301016.7 4928345.8 6046795.6 7768985.6 4422654.9 7795177.6 18157210 16263550.1 5038812 1268149.1 3027559.6 2462537 6747487.7 5407953.8 2635323.4 3911587.8 4942206.8 5272731.4 6679276.2 5317939.4 2988649.6 4463514.6 4735264.7 9669494.8 4687894.8 9073332.4 5661386.1 4862388.8 3862155.3 5987036.5 4868963.4 7312294.8 4948142.9 3738403.1 2741318.8 4482429.1 4098267.6 7346354.3 5364254.7 2744547.1 3775730.7 5724624.4 3398443.8 5091025.9 5565830.8 2311914.2 5886494.8 2429637.7 4495336.6 4442409.7 3189947.6 3866899.7 4539942 3891454.3 3761992.9 766441.7 9915688.5 7428413.2 5433194.6 3535599.8 3948916.3 6549422.5 4194847.7 7701074.5 6797534.3 7180098.7 6608220.6 555971.7 6520520.5 5786554.4 8585238.9 1917895.2 3390344.5 5510881.9 9333445.5 4471143.3 4722193 6517083.4 887335.5 5375224.3 1045304.2 0 5079685.1 6541572 4680354.3 1479174.6 3888691.8 4696827.8 4412977.9 3277884 5247246.8 5744850.6 0 2631690.8 2587350.5 4556948 2227354.2 10624063.8 5411396.1 8452725.1 3987986.3 0 3474434.2 1498231.1 3961424.4 281.944_63.8 - - - - - 281.944 63.8 4 281.9935_70.3 3248010.9 3750911 3364911 4843569.4 4949363.7 0 650471.5 1436126.6 581151.2 574590 3452693.1 1077902.4 2865357.7 0 1138028.8 0 1483593.4 2875906.6 6572852.8 752704.2 354923.8 0 1180741.4 4528552.6 884856.5 4695330.8 6365750.6 2349231.1 0 3266850 0 2485526.2 2735892.5 912941.5 784722.6 3017680.5 2947895 0 0 3876644.3 256624.7 599671.5 0 0 783468.2 0 0 2627610.5 4156270.3 3715637.7 6333602.4 5222917.3 3911249.1 0 5380447.2 0 0 0 0 0 773889.5 2890174.8 5369949.3 1790372.9 961414.9 5534760.3 0 0 1364647 3006750 5754854.8 0 0 0 1269400 4181402.3 1024939 264995 791160.3 4729695.8 1719158.3 0 910232.2 4283836.7 1997769.8 0 0 1777839.1 0 1182453.8 0 3184089.9 0 0 4530343.7 338703.5 2353693 5795246.9 3628600.5 2771160.3 3373333.7 5109249.7 2435464.5 1221699.6 0 2496113.3 1648834.3 1481941.7 2011359 1146050 5096160.6 1659196.6 1093389.8 0 4405077.3 0 1951798 4605979.1 1401150.6 0 860443.7 6115398 1174101.5 7810626.3 6106112.2 2256261.7 0 0 3482068.5 996594.2 0 4537873.5 3456792.2 0 776427.4 2192487.6 4451307.1 506816.8 0 0 2192936.3 334544.1 5517206.2 772334.3 0 1290539.5 4166739.3 0 1544381.3 0 1823017.7 2590261.3 3237577.8 1498779.6 0 0 0 0 1407810.1 0 0 0 2369534 1032882.5 1672609.6 961630.3 838078.3 0 1324265.2 855447.7 0 777640 1487005.9 0 4515460.6 3220836.6 4307515.1 1393972.6 1343980.1 6455483.3 0 3512107.2 680721.8 1475983.5 6467616.3 1634304 1680268.4 6126044.4 2046045 0 3861716.2 3036087.8 1869699 3270880.6 3390333.1 1376766.4 9191665.7 3025992.7 2753747.6 2236739.7 2504034.7 1634205.3 4137856.4 1551634.7 0 1351631.3 1578825.8 634061 0 6338443.3 688902.5 1237411.9 1672270.5 0 3083750 1033769.5 2838919.3 1907173.4 0 1908956.6 0 2613022.5 3906812 6562258.5 3963543.3 0 3130832.7 3522810.8 1205363.6 2752051 1061582 5783510.7 0 0 0 4707747.3 384357.6 2373507.8 4612566.9 0 0 0 2137825 5472294.6 3513168.4 6282744.1 2709221 281.9935_70.3 C11018 Azinphos-methyl;Azinphos methyl M+H-2H2O Unique NA 281.9935 70.3 4 282.002_61.6 3172375.5 0 2329522.6 2168669.2 0 0 0 681610.9 0 1061539.9 0 998765.5 0 0 0 0 0 1188184.8 0 0 2725596.6 0 0 0 2749860.1 1976942.3 2042570.5 993392.8 0 0 0 0 1567169.5 4748888.1 0 0 1195242 0 3140705.9 0 1734268.1 0 0 0 2964901.9 3238560.4 0 2392273.2 1904334.9 2142423.3 6873171.5 1444998.6 0 7080324.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2055185.1 0 1972161.2 1762073.9 1457008.3 0 0 0 1303211.3 0 3274473.5 0 0 0 0 1540459.2 0 1278165.9 0 0 0 0 0 0 0 0 1663620.3 0 0 4142987.2 3217333.9 0 0 0 395388.1 904756.8 0 0 0 0 0 0 0 0 1547593.6 0 0 0 1364617.3 3044233.4 2077387.4 0 0 0 0 0 3081700.3 0 3349734.2 0 0 4646194.4 871176.7 0 0 0 0 0 0 0 3665824.9 2081051.4 3943189.9 0 1044525.4 4964433.1 3416067.4 6531704.6 0 3799694.3 0 0 0 0 0 0 1554747.8 0 2970774.6 0 0 0 0 2523626.9 3004459.9 3529260.3 0 0 4428167 2189400.1 2713203.2 0 0 0 2662177.9 0 0 0 0 0 598711.8 991227.2 0 1011299.4 0 0 2526963.5 0 0 597220.8 1362769.9 0 0 1216350.6 0 4102685.3 0 0 1261746.6 3035973 0 0 0 0 0 0 0 4188589.7 2449353.9 0 2380876.3 0 5141029.9 0 2022079.6 0 2516202.6 3033605.3 0 0 1671112.9 3998647.4 0 6024200.1 0 0 0 4604296.9 1997351.6 1043814.9 1799835.3 0 0 2918276.3 1753791.4 0 932497.5 663586.7 0 0 0 4576153.3 859602.2 0 0 282.002_61.6 C04752;C16199;C18929;C19091 4-Amino-5-hydroxymethyl-2-methylpyrimidine diphosphate;4-Amino-5-diphosphooxymethyl-2-methylpyrimidine;5-Sulfosalicylate;Sulfosalicylic acid;Drazoxolon;Haloxydine M+H-H2O;M+ACN+Na;M+2Na-H;M+2ACN+H Multiple NA;InChIKey=YCPXWRQRBFJBPZ-UHFFFAOYSA-N;NA;NA 282.002 61.6 4;4;4;4 282.0123_47.1 11766808.1 16043837.7 14584017.8 14725106.8 16943469.8 16659557.8 19881620 18737731.8 15293101.3 11658552.5 17830184.6 16694670.7 17996090.5 19782051.3 18477785.2 19593764.8 16506792.3 20316051.9 17375613.4 17052365.8 11930128.6 14392595.2 19275395.4 19545517.1 18604514.5 14919078.9 14989379.5 18216456.1 16013885.9 15633855.7 19298966.9 19289562.9 13689485.3 13521749.2 20953083.6 9412699 20432785.4 13921717 21344286.2 20303519.5 12695694.1 17583999.5 17975586.8 16708534.4 10945367.1 16476586.3 16234571.1 15088932.8 12807504.3 12743029.7 16899813.7 15712930.6 10014429.7 8874824.8 17993686.4 16472549.2 18327900.5 19247442.5 16903013.6 19372585.1 18912102.5 20865508.2 16233228.2 15334753.6 15773055.9 20575784.2 18796249 15865455.7 19299641.7 18645749 22080534.4 15018067.5 14855424.3 17348292.1 13069860 11269967.5 12916144.1 17067147.6 16101888.2 20451537.6 13478022.7 15690384.1 15872540.3 12874154.8 16763350.4 19707843.8 16621297.4 11923893.6 20523239.9 17453883.7 18352376.2 13969745.2 20677695.8 16164819.6 17741430.5 14826316.1 13180347.1 14487922.4 14533649.9 16469231.3 16231242 14970974.6 14512148.2 14222375.9 14956433.4 15826269.5 23831112.8 18934275.6 16780176.8 18761880.2 18110613.3 12419948.8 18423264.3 17614652.8 18001187.5 12261395 16033904.6 16335203.1 14289082.1 16762722.9 16105040.4 17232691.7 19192482.6 15200572.1 16905392.8 12830218.7 26185600.7 18341158.1 15853345.1 17936844.1 17147216.1 14613951.5 21070587.7 16117505.3 16190832.8 8293704.8 16006687.6 0 18058611.7 15140185 19425059.8 15174186.1 17875922 16277004.8 12455492.8 12103938.8 15731654.3 13974460.5 16714702.7 15598134.9 11133542.2 8844527.1 14091374.8 16987309.5 20755913.9 20125647.5 18983930.3 17659834.7 19746825.9 20571962.3 16321538.1 19764066.3 15927016.2 14850921.1 20390905.8 17391771.4 12083940.9 13338148 13722079.2 17413128 13331920.7 16585570.2 18241584.2 18090969.9 12412258.3 18058287 15365454.9 20445349.8 14379830.8 18198198.2 14593640.6 15619566.3 14482143.4 14564486.9 21071706.6 15824464.3 16137185.6 18385039.5 13053387.2 21606827.4 17514028.8 16654084.8 13419063.1 20658283.8 15901692.2 16330519.9 17194216.5 17455938.1 16370741.4 17771096.8 15815795.1 14990018.8 18572810.2 15271129.7 19631119.6 19382626.4 13423122.2 17857819.4 18253572.2 12624831.4 13071309.7 14521359.1 17013369.4 21654968.3 18136760.7 16539961.3 17005473.3 9773922.4 13620713.5 18462184.4 16854439.9 15745847.6 15638792.5 14518670.8 17206324.7 18500792.4 17614987.9 15642439.8 13116686.3 16365934.7 10565365.9 19349797.3 10374403.2 14513085.7 0 16056057.7 13269606.9 16628791.1 13637171.4 18488054.1 18563599.2 21337469 19556175.5 15522080.8 15331347.7 19491425.1 10541310.8 282.0123_47.1 C00957;C19516 Mercaptopyruvate;3-Mercaptopyruvic acid;3-Mercaptopyruvate;Pyrido34-cpsoralen 2M+ACN+H;M+2Na-H Multiple InChIKey=OJOLFAIGOXZBCI-UHFFFAOYSA-N;NA 282.0123 47.1 4;4 282.0405_98.9 0 0 1424741.2 0 1080585 513058.1 0 887305.4 0 0 1376751.9 1144298.8 0 0 1271705.9 0 0 1350758.3 0 0 0 1140383.7 0 1353617 0 1509842.1 1686915.5 1275887.6 1106938.2 887067.5 0 639638.6 670666.6 1201105.5 2097260.7 1164733.4 695955.3 0 1301587.3 0 0 792019.9 0 853943.9 1223223.2 1928793.3 980724.3 0 1362948.7 0 0 0 1370964.1 0 0 938959.1 1305420.6 786970.1 1841219.6 1223182 0 1624894.9 1947516.3 1634950.2 1939708.7 1085161.8 0 1252027.4 0 1243787.7 0 0 713067.3 725868.1 1483640.9 1598400.9 1243739.3 1577207 974372.2 0 759798.3 2303527.8 1270859.9 1287595.6 1209680.9 0 0 1109468.5 0 652683.5 1342175.8 613407.2 0 913545.2 0 0 0 0 1209424.9 0 0 1567481.6 1476702.6 1681068.6 870317.3 0 866937 614332.6 0 0 1543111.9 1552854 964868.7 1018171.4 1059787.2 0 1047827.3 939425.7 1023760.6 0 1221410.6 913247.2 732980 1464775.7 0 0 1942277.8 0 1264318.7 1164602.7 0 0 800783.2 747516.4 0 1245399.8 1340909.6 0 0 1154414.3 1192490.1 0 1349528.6 900433.3 897710 2032858.4 2284037.9 1933597.4 0 0 0 0 0 0 0 0 0 1684826.4 1057849.3 0 0 0 0 0 0 1246871.1 0 0 1697893.3 1598988.5 0 984642.3 944820.7 1262571.4 0 0 986673.4 0 0 1156151.7 825606.1 1863779.5 664963.3 0 892265.2 627932.8 1539527.8 0 1463837.7 0 0 1047411 0 0 0 1236009.5 2002490.4 0 0 0 0 1289757.7 882086.2 2124572.7 1611430.5 1639374.9 0 0 0 0 799257.5 1429871.4 0 0 0 1782650.1 903485.1 1179392.2 0 1046390.2 0 0 0 0 1095818.1 0 1420724.3 1389002.9 0 732173.8 759669.5 0 795885.7 947992.5 0 0 866079.9 1707921.3 0 709444.8 940409.2 0 0 0 867583.8 0 0 282.0405_98.9 C14569 44-Biphenyldithiol;44-Dimercaptobiphenyl;44-Thiobiphenyl M+ACN+Na Unique NA 282.0405 98.9 4 282.1003_52.6 2494102.7 0 0 0 0 0 395071.9 1760242.5 975913.4 2784465.4 0 607455.4 258782.3 0 162628.5 0 401148.2 497984.6 1067911.3 1378076.9 449140.8 891297.5 204155.7 0 1117616 0 0 0 3243255.9 0 618166.3 0 199726 408359.5 1801655.8 0 25073.2 771029.8 1513503.1 344863.8 0 0 0 0 1566168 128713.3 0 0 0 0 0 0 0 0 624015.4 0 0 547153.9 0 584270 1996585.5 0 0 523792 2241649.9 2705353.9 335497.3 738892.6 0 928771.2 0 0 0 662202.2 0 0 650963.9 0 0 3468237.8 0 799885.7 842604.2 0 581813.4 314852.4 4432071.3 423176.4 613853.7 0 0 338251.1 0 0 332186.3 428958.8 637183.3 0 0 0 0 0 0 0 0 882086.5 655365.5 0 0 920926.2 2061473.9 376229.9 816670.9 541422.8 1190321 617560.4 1605862.7 0 353123.6 432681.8 0 0 0 0 0 607675.2 4751191.6 0 1117304.7 0 0 0 527854.3 0 0 0 589674.4 0 0 343546.5 249391.7 752561.9 0 161041.7 0 889537.6 0 0 0 0 0 0 0 0 184609.2 0 0 271463.9 0 0 0 0 2177516.6 756055.5 0 1310271.6 2675987.1 0 0 0 2223450.2 0 0 0 0 0 0 642635.6 1013496 0 0 1411321.4 0 218589.1 68792.1 0 0 0 901071.9 0 0 0 202598.9 192536.9 1019843.8 0 0 0 0 0 0 0 0 0 0 426359.9 0 0 687829 0 356983.5 0 0 0 665945.6 1943516.5 1197246.6 755776.6 0 0 633069.5 0 0 0 0 425375.2 0 0 0 0 2293389.6 0 0 0 0 592707.1 0 591847.2 220375.1 0 0 0 0 0 0 0 0 282.1003_52.6 C13144 Ozagrel hydrochloride M+NH4 Unique NA 282.1003 52.6 4 282.1117_100.4 2058554.6 0 0 0 1403597.9 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 25700.3 0 0 0 0 0 0 0 0 1668819.4 1702526.1 1021784.1 1923473.6 1340822.8 0 0 4095554.2 4198481.1 2504041.5 0 961586.2 0 0 1246191.9 0 974241.4 1151939.3 630313 2088465.2 0 1465641.6 2041077.3 876352.4 993753.2 2057568.8 2043844.3 0 212469.6 561909.5 1188062.1 2066129.1 2360330 1775972.4 3820207.5 1271089.9 1386954.7 0 2862828.9 4338354 0 0 865415.4 538568.2 840770 779277.3 0 0 434522.4 0 0 1041993.2 1158750 916075 0 0 1694693.3 0 0 0 0 0 868731.5 1416303.1 0 0 1146677 1244513 1304042.2 0 1166184.1 1187095 0 0 0 0 0 0 0 0 0 0 882800 1421598.5 0 2492220.2 0 0 0 1031235.2 0 0 0 0 7044625.2 0 1727097.8 952804.4 0 0 0 0 1223116.6 1232529.8 0 1643946.2 0 2518857.7 0 0 0 1758081.9 0 0 0 0 0 0 0 0 0 0 1515044.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 921303.7 0 0 0 0 1354713.9 0 0 0 1102542 0 0 0 0 0 5576123.8 1862559.1 0 0 0 0 0 1190397.6 0 0 0 179936.9 1385700.7 0 0 0 1285152.2 1662760.9 0 0 854568.7 0 0 0 0 0 1747505.5 1181364.6 0 0 0 0 0 0 0 0 1853262.3 0 0 0 0 0 0 0 0 0 0 0 0 282.1117_100.4 C09338;C10572;C12236;C16997 Annolobine;Anolobine;Balsoxine;2-Phenyl-5-(34-dimethoxyphenyl)oxazole;Oxoassoanine;Dihydropratosine;Michelalbine M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA 282.1117 100.4 3;3;3;3 282.1191_59.8 7087410.7 2268038.2 2027759.1 2144223.1 9411325.8 10796084.3 8963752 7875712.9 9562598 10320791.8 3854317.4 8291525.9 9650428.5 9993190.4 9878809.6 8335736.3 7828328.6 11187475.2 15240634.9 9324128.4 9240653.2 10359175.4 8650032.6 11869623.3 9652043.4 3721778.3 3942602.6 1302559.5 10192473.9 11400725.3 8476065.2 9680008.8 11133094.4 8881256.8 8034720.7 14516855.9 10207110.3 9309674.4 8787635.4 8732353.5 8017229.5 8635984 9288928.3 7704215.9 6530910.1 8973896.9 7041959.7 8333715.3 2765221.7 3959198.2 4749927.6 7158297.4 2287604.1 2574969.8 7868280.2 12751617 9707493.2 10036686.7 14547594.5 9022174.8 9367746.9 6942692.8 10448606.7 7785641.1 12326933.7 9840025.8 10982639.5 9085577.4 12583396.3 9854425 4879048 9475350.3 6627903.3 9261966.5 2325992.4 3421639.5 10081601.7 6880568.9 9691354.4 8790556.6 1295064.8 6990826.3 8215983.3 7613297.9 9190677.8 8679078.2 7471800.8 8787528.5 8664314.6 8483703.8 7707965.9 11643571 6159546.9 8939264.2 9337003.8 8542865.1 8827348.8 1932964.8 2444137.3 4957217.9 0 2129223 4209925.6 9297226 12258986.4 7644676.6 10034324 6087080.5 11491562.8 9523358.3 10679560.1 9970098.4 9991934.9 8349827.3 11808764.5 8222598.9 11029565.1 3683982.8 7301348.3 8794353.9 10604207.6 1644693.9 10645738.2 1983718.3 10363861.5 5540023.4 7874722 8849126.2 3317767 6463221.9 9710753.1 13070978.9 10639766.9 10467522.7 9447366.7 3005131.5 8534239 3502895.4 8376549.7 8356866.7 9901560.1 8314779.3 7998849.7 8558551.7 10822019.8 6781805.2 3689255 3571443.7 4999438 10228065.1 3752444.2 1310955.1 11722008.8 5381356.5 4673775.9 8950177.5 10818706.6 9439988.9 8546308 12873968 12297819.4 10344409.9 7566123.6 8643872.3 14448458.6 10799148.2 8520865.9 9938891.8 3999764.8 9930305 8024133.8 9824153.9 7718717.8 3006515 2925763.3 5778459.6 9073649.6 7227783 9614384.9 6417844.1 950969.1 6735072.7 11819839.8 6424043.5 7380217.7 7049002.4 7811338.9 6944416.6 7042221 7828593.3 6980985.8 6261077.7 11397780.5 9163262.9 9802589.7 8695821.2 7443921.9 5404161.8 5798725.9 6545097.5 5726384.3 1793982.3 3317645.5 15880948.7 8772612.3 8993666.7 14188154.4 10065107.4 6880753.4 4708389.2 7438926.4 11030305.1 7002178.8 8247980.7 9924489.3 8618485.9 9261938.3 8963151 7005683.7 9291804.5 8950336.5 11720810 411671 3814700.1 9672363.9 8928856.4 8296489.3 8739443.5 9934834.6 7261010.3 11049013.8 1718479.2 8503953.6 8137838.8 0 7023740 7087630.2 7455598 9182267.7 9528413 7647349 12799767.4 6516710.9 6141176.9 5030359.3 7291578.8 8683756 282.1191_59.8 C02494;C05031 1-Methyladenosine;O6-Methyl-2-deoxyguanosine M+H;M+H Multiple InChIKey=GFYLSDSUCHVORB-IOSLPCCCSA-N;NA 282.1191 59.8 3;3 282.1417_26.8 0 4681574.9 0 0 0 0 0 2638552 5872639.1 0 0 0 0 2902392.2 3500223 2408644.1 3187339.5 0 0 3639092.6 0 4041639.7 0 0 4281094.3 0 0 3492314.1 0 0 2991776.4 9326169.7 0 4157818.8 5148148.6 0 4449426.2 0 2525694.1 2824144.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3442795.9 0 6368145.6 2544030.9 0 2509105.2 4348226.9 3532322.7 0 2535897.4 2546965.3 6299638.9 0 3623499.1 0 6178630.7 4838634.3 6007040.4 4586961.9 2956148.9 0 0 6152667.7 0 2862610.3 4797619.5 5475996.2 3234727.6 2456858 0 0 2178488.9 3370512.7 2469710.5 3337667.3 1800206.5 2980269 1813737.6 3949791.5 3276848.3 0 2153928.8 0 0 0 0 0 0 0 2684523.2 0 0 0 2139910.7 0 5286466.1 3821471.8 4195010.5 0 3350838.3 9346711.2 3335265.5 0 0 3952308.3 3779812.1 1616187.5 0 0 0 0 3638900.7 0 2778087 5334910.4 0 0 0 0 0 5684427 3497644 2973038 0 3684831.9 0 3339742.2 2948164 0 2510417.1 0 3868507.2 0 0 0 0 0 0 0 2351418.7 0 2476066.9 0 5464430.8 0 0 0 0 0 3701499 0 5093923.9 0 0 0 3638154.1 4758733.8 0 0 0 0 0 3842951.4 6824766 0 2757369.6 2244602.4 1848496.6 0 0 3794877 0 0 0 4950427.5 3211845 0 2758413.3 0 4560250.2 0 0 0 0 0 0 0 0 0 4644732.9 0 0 0 3001826.1 0 0 4557868.9 0 0 2640802.9 0 0 0 0 2705749.1 2634452.9 5942925.7 0 0 0 0 0 0 0 3457643.4 4553738.9 5266501.7 7226780.5 0 2455190.3 0 0 0 3401329 2797840.5 0 0 0 1570604.9 0 0 0 0 282.1417_26.8 C04020;C15552 D-Lysopine;N2-(D-1-Carboxyethyl)-L-lysine;Lysopine;PD 123177 M+ACN+Na;M+2ACN+2H Multiple NA;NA 282.1417 26.8 4;4 282.2217_114.1 813422.7 0 839543.1 1349935.7 1104622.6 1367702.8 1070131.2 1431176.4 956577.3 634339.5 1269571.1 1206121.5 959754.8 2328476.6 1164017.6 1545275.4 1175848.7 914111.8 839345.1 763367.2 617841.6 820410.3 1215316.8 1044039.6 1084298.8 2067947.9 880710.3 647221.8 1441676.1 1277610.4 590100.9 516520.6 1822544.9 1232205.9 911001.8 1049697.4 638193.8 1907033 1260966.5 1411551.3 1076814 1129958.3 1051849 1884993.8 542606.2 754757 539472.9 1129728 792677.4 1038058.4 0 0 520105.3 3081074.2 1304796.4 1257253.2 722498.2 876489.4 529735.6 1220657.2 1011648.6 677663.8 1023718.9 961443.2 1652622.4 1048075.9 1148977.6 724168.7 1268681.3 1099421.5 1207998.4 1084890.2 1462750.9 1431586.8 1085279.7 1415454.6 1330346.4 595523.7 633128.3 853397.4 1233860 1045629 920992.4 1346824.7 758827.2 1242639.3 622496.7 826992.8 436445.3 1273510.2 1063670.1 1218982.6 1293569.3 744221.6 1213599.7 1373845.3 1169172.6 884543.5 1477256.4 0 0 979451.4 1178660.2 522429.5 1339154.5 987482.9 1039538.3 1440454.2 908269.9 1090360.9 844094.7 642001.2 1776263.2 1495343.5 367589.3 1209768.5 1328501.7 569607.8 1093677.4 1084966.3 1111747.2 585453.5 721430.4 1020960.5 1328065.9 1152632.1 2175836.4 1736842.7 1464003 593313.5 1019574.9 1397100.4 588277.9 1775309.5 1052256.3 1143146.5 1085688.3 424218.5 777417.3 942900.4 1173314.5 898274.1 1090838.2 1374534.8 974199.7 1291829.4 1609354.2 1523033.5 0 1087956.8 498772.1 440962.5 1148409.1 1531348.9 319660.2 636753.2 1352039.3 540325.4 975453.7 863823 1302346.6 1204346.7 900467.7 821010.4 957999.8 1621522.6 884327.1 1299269.9 1413466 883459 566309.3 1213563.2 1422588.6 593286.7 354231.9 1657952.5 1746917.9 815124.4 1435632.2 781680.4 1646816.4 886159.1 1800547.5 1522258.3 1169811.4 2080890.4 1411128.2 1663848 1436748.5 1076504.2 1360459.8 1372391.6 1010426.8 1006628.7 1589221.5 927206.9 1080147.4 780285.2 0 0 726436.4 1816105.7 1071795.7 560730.5 1397440.8 1543505.2 1105659.4 1247347.6 1108257.1 1384077.1 1017657.4 693709.9 1409257.1 717632.8 1197846.3 776766 939159.7 938794.8 1855291.7 1271469.7 666252.3 901646.7 373661.9 834938.4 1610181.6 1229557.1 1384860.2 1965560.2 1032905.3 978113.1 739016 700310.2 1063312.5 1854033 862097.4 770217.7 1002789.7 1269708.2 1547989.7 1327655.9 785668.4 1613980.1 2078768.7 772060.8 664684.3 0 691963.9 282.2217_114.1 C13832;C15175 4Z7Z10Z-Octadecatrienenitrile;17beta-Hydroxy-417-dimethyl-4-azaandrost-5-en-3-one M+Na;M+H-2H2O Multiple NA;NA 282.2217 114.1 4;4 282.2217_201.9 1479023.3 0 1782733.9 1075859.7 662870.2 1413325 734213.4 1930616.6 1198743 656352.7 1221088 1113006.8 1018560.7 1233027.7 933244.7 372218.2 1093549.8 1994533.7 1267945.4 2135139 494070.1 1004050.6 721178.6 1176823.9 2067231.4 1909646.1 1600777.7 2607411.9 2192269.4 1728904.2 1364091.3 1546382.2 1039490.1 1459878 276055.4 1408177.1 1288982.8 2021409.1 805036.1 1838699.2 1396870.3 2150578.7 1402309.1 974405.7 1784443.2 1658211.8 1304991.4 2197463.5 1573700.1 1330932.1 0 0 2484589.3 1357233.1 1115348.2 913913.6 1360508.9 860320.5 1749762.5 954319.8 398065 1651908.8 1299308.1 1475524.3 1845186.6 1830639.7 1601682.4 1145293 1692126.5 1104885 1894225.9 1637402.2 552149.1 349150 2704420.3 2494172 825173.2 854603.3 1602236.9 838482.1 1640258.6 1999851.5 1612944.6 1144336.5 1851940.5 2038703 754168.9 989315.2 1652011.3 1647211.7 1429103.6 1061519.1 1080319.3 722396.3 1931230.2 1191240 1319494.4 1879368.8 1573709.8 0 0 3026219 2191697.2 1991125 541842 1399136 844775.5 1548776.1 1271863.4 1684900 1374414.2 848290.7 1421538.1 1841941.9 1044204.5 1016328.6 907318.3 1451165 1583407.8 1603061.8 1212555.3 1189925.2 1783669.8 2727615.8 655027.4 1553322.4 1005256 992986.9 916013 1008330.4 1777807.9 1203721.9 1067117.9 1919267.5 1378095.9 575009.1 1082425.5 1506002.6 1148383.5 985061.6 1350355.3 1885012.1 1193155.2 874744.7 566566 2083315.4 1780237.7 1989400.3 0 777054.8 1749854.7 1999181.8 1286309.2 1885179 976777.4 877873.8 1603639.8 899262.5 1854868.1 1200592.8 935486.8 1208458.8 1922859.2 1940850.4 1294990.3 599440.6 911047.6 792094 1214071.6 730937.5 622295.9 2042146.9 1851611.3 1007454.7 2228044.7 2180099.9 985773.8 2346556.6 781912.4 1853020.5 1396798.6 1146960.4 2379076.4 949791.1 1527647.7 1609408 1359779.7 2250411.4 1027891.6 1115985.8 962587.3 729713.3 2392154.8 1102820.4 1242544.4 963681.5 1681851.5 1633167.8 922299.3 0 2538157 1171798.4 1540365.8 2345435.9 1058213.4 1287525.1 928756.6 1060174.4 1351849.6 1805594 485842.3 1599222.6 1126328.3 1159615.7 531745 782051.1 1778073 796485.9 1690650.9 918239.2 1529823.3 1395431.6 2434956.5 1899168.7 1930250.7 1107078.1 1217956.7 586886.5 1402980.9 998377.9 1825979 2527712.8 1098792.2 1596761.3 1554123.3 1417969.5 552146.2 684807.4 1143954 1308572.4 1566792.9 1534258.7 1070905.4 1892339.1 1686312.7 0 1104740.6 282.2217_201.9 C13832;C15175 4Z7Z10Z-Octadecatrienenitrile;17beta-Hydroxy-417-dimethyl-4-azaandrost-5-en-3-one M+Na;M+H-2H2O Multiple NA;NA 282.2217 201.9 4;4 282.2508_25.4 4933194.1 0 1088498.2 127781.7 13983048.7 42950572.9 12824518.3 9485718.8 22734042.7 43909304.7 16713822.8 18337013.7 5001757.8 5957465.4 15881368.2 9776538 5372820.7 19202502.9 18139248.3 14855783.7 24213372.9 16289329.3 10172177.5 5665305.9 14041407.8 1259412 2890728.1 15576171.5 16642202.9 15153462.2 7744624.6 9478947.9 16449122.8 12969767.5 6043234.4 10619057.1 9514285.3 11091986.7 20572151.1 8521098.7 9899894.2 21884855.8 30367600.2 8200707.4 31790757.2 42782978.5 12410945 20555376.9 1773200.3 883199.1 9646228 0 3299808.2 5598827.8 9069316.5 8756377.8 10524948.8 10824269.7 15367060.5 34578169.8 5347154.3 21943468.7 9693460.9 8691996.9 6081228.9 22682785.1 10426619.5 12212345 30282879.1 14808364.7 20413859.1 18238090.1 12823682.4 8038157.5 3215195.1 8412859.5 6133303.9 13911064.1 32848100.5 16052622.5 10967701.7 11658744.8 11164889.6 9244561.6 8812598.1 8496557.9 10970590.1 6405362.3 31244372.7 9057139.8 6591620.4 10928407.3 8241072.7 4868149.3 10566971.1 30003551.8 55048834.5 3743937.3 4406085.7 0 0 0 0 6742642.6 35071504 17039189.8 11038679.8 7256656.7 26884491.7 21579718 13472192.5 23524421.9 23724938.9 10861034.9 25122770.9 3781791.6 15343267.5 15055663.7 9230632.1 27680048.5 4478420.7 23946564.1 21138375.1 4257785.3 29276970 9738051.2 9261897.6 12920796.2 8802341.1 12298133.4 5737053.8 26840038.9 10203386.3 27215165.8 10344322.7 7194793.5 8148958.8 0 23389179.3 19923071.6 18257828.7 10183427 4977541.4 503611.7 27605313.9 10839691.4 3760377.7 2226340.5 0 9614721.6 6203529.4 4797900.4 16912066.8 4296135.6 6503883.9 6773303.7 13269771.7 14940363.6 14115378.9 14353109.4 18551051.5 12298659.3 11351911.5 24388401.8 6719084.6 17965210.4 10002197.7 12943725.2 50691501.8 11865157.9 16814658.4 10287629 16005287.9 6851026.5 6108876.2 6440845.1 24547641.2 9797730.1 14566220.6 17723571.2 62226661.2 9871102.6 9642112.1 11677849.3 12367102.7 10007766.5 8523389.7 11152007.9 5843979.7 13515070.6 7632021.7 7280339.1 27365659.1 13400986.4 13326585.8 13021630.1 4855013.4 3397175.3 18343225.9 10847233.5 1891719.2 5117816 12462544 50297756.3 19774422.1 11475468.4 18808141.2 12362123.7 7284166.5 14688325.2 13421732 20259509.1 34818204.3 8409244.2 13149622.8 10242617.1 21507999.5 9337452.9 11308546.1 26142592.2 16548922.7 18961996 1741390.4 1014780.4 48321595.9 14803582.1 7892713.8 10335466.6 12513821.9 23926797.3 14384467.2 26561015 7941994.1 10058766.5 1958514.7 10462664.3 14366268.8 14722295.1 11640623.6 17333903 6479263.1 13699729 6576016.4 1427599.3 1065778 0 8016625.9 282.2508_25.4 C01595 Linoleate;Linoleic acid;(9Z12Z)-Octadecadienoic acid;9-cis12-cis-Octadecadienoate;9-cis12-cis-Octadecadienoic acid M_[+2] Unique InChIKey=OYHQOLUKZRVURQ-HZJYTTRNSA-N 282.2508 25.4 1 282.2792_25.1 11065828.3 2865900696 14010090.6 11551108.9 23714178.6 0 0 0 0 1786507.2 3752451.7 3229626.6 0 16842888.7 3128029.2 0 6557629.3 7963803.8 6681.8 5693834.6 4279045.8 0 0 5978703.8 0 9673826.5 7905570.3 0 3427650.5 1114334.1 1232967.1 14815058.8 0 5515148.8 0 0 1081747 15520147.5 0 6461014.2 86014771 2425115.2 0 13681935.3 0 0 6772009 0 4282532.3 4800688.9 3747811576 2903764582 0 0 0 0 2812656.5 0 13182744.3 0 343432.3 0 0 0 0 0 0 0 33316937.3 0 0 0 0 0 0 0 0 0 0 0 5249774.2 4848144.2 0 0 0 0 0 0 0 0 1253360.2 0 0 0 0 0 0 0 0 3507507153 4727954612 25091212.8 26516594.4 35968446.2 30047595.5 25780044.9 22329492 26809228.6 24680061.7 25599080 23646291.9 23302276.4 21967284.9 22366134.7 21812957.2 22537267.6 24384172.9 23837897.4 30908822.3 24206457.5 21595628.4 24442983 25804921.8 24983127.3 23486956 26647016.4 21884294.1 23233824.8 21710508 22899670.6 23009674.5 27941152.8 23733083.7 23634359.8 23996704.5 25978230.7 24544744.7 22561294.8 27858030.4 22615736.1 22534659.6 28943342.2 24475983.7 21820304.9 22635509 24333279.6 42889873.3 44570320.2 1596796546 3018630596 8872230.9 14950259 0 0 0 4942567.3 776436.4 0 0 19879753.5 0 0 0 0 0 0 0 0 0 0 13430004.6 0 0 975559.3 0 0 2670405.4 7989.9 0 8568751.3 405400.1 0 0 0 0 0 0 0 0 0 0 0 0 0 3845447.9 0 17170657.5 9116244.3 3622521467 3172791734 0 0 0 3393357.6 2023229.7 0 0 0 0 0 17443870.5 0 0 0 0 0 0 274905.1 0 0 0 0 7519490.5 4099245.2 0 0 0 0 0 0 0 0 0 0 0 0 0 5343850.6 0 0 0 0 0 0 0 3424512198 4009450.5 282.2792_25.1 C18786;C19670 Dodemorph;Oleamide;Oleyl amide;(Z)-9-Octadecenamide M+H;M+H Multiple NA;InChIKey=FATBGEAMYMYZAF-KTKRTIGZSA-N 282.2792 25.1 2;2 282.8162_51.9 6988791.5 38435505 31546497.4 28855298.1 4378395.4 5834401.7 6636138.7 5430056.3 15677732.7 5357563.4 7203554.9 4763038.3 4236085.4 4844914.7 5370911 5513574.9 6951829.5 8336385.6 7265437.4 5855600.3 5741929.7 5626395.6 6557309 6217593 6417502.5 31274840.1 30887066.1 17122679.3 8007581.6 7096878.5 5315160.9 6949988.2 24060367.9 5379164.4 7231513.5 4920497.7 7486969.8 6771467 7464948.2 5890529.8 5435266.2 5565484.7 5929787.4 5599396.9 4283369.3 7571690 5750094.3 6202501.8 31365477.2 30223973.1 34123381.9 36755497.5 30773751.1 27799942.3 6223249.9 5835044.1 4807361.3 5064981.3 10418309.3 9714840 7897059.1 8717517 8887261 4338005.2 6702795.8 5419240.6 8136033.7 7752142.9 5904704.7 12568576.7 6550245.5 8321631.3 4734559.9 5427399.6 30783681.8 36204034.5 4448223.5 6666725.6 5899133.1 5785701.3 5893739.9 6163190.6 4676723 3669415.8 4174422.4 4573677.8 4573336.2 2910555.1 5394203.3 16511387.3 5674615.8 9177413.5 17229377.9 7083709 4136167.8 4558265.9 18376997 30210109.7 29221773.2 30586232.4 30545549.6 28068862.7 27145187.1 6678454.9 6923617.6 6251973.3 5997860.1 7332200.3 8375715 6649090.1 8227430.1 6530673.3 9013398.1 7031699.8 7772248.6 5949692.4 6070126.8 8525062.2 9012117 7846008.3 7406431.3 9465698.1 5991724.5 30558580.1 6136746.8 5536725.1 4445342.8 5879993.3 4932949.3 6286569.7 6854912.8 8393154.9 7543774.4 6976655.6 6415058.2 6197286.8 6241142.9 0 10549186.3 8856386.6 6237385 10861824.5 6059388.4 5156078.5 8067733.7 7613488.3 35533773.1 35061678.3 49737069.2 33622887.2 35476061.4 13535594.7 7873218.9 4192974.8 9558582.9 4625070 6492634.1 7534200.9 10450146 5790232.1 6101394.8 6437135 7596241.3 7144269 8711396.3 8113694.5 6734595.5 5028832.8 10076330.6 4475925.7 4653677.1 6384134.4 7524535.1 38739879.8 23447234.3 5626384.1 6989710.7 6759314.9 9254097.5 8184545.6 9496362.2 6279237.4 5107776.9 9981696 6612506.9 6625689.2 8581661 7960980.4 7611261.4 6289620.6 5414718.2 5511444.1 5023743.2 5641313.4 6119834.2 6328254.6 37109825.9 33337217.6 33738187.9 32299753 33107466.7 28071715 5533657.1 6598523.9 5932946.8 5304515.5 11720123.2 6213168.3 8153880.4 6531482.9 6775898.4 6346826.6 13778833.5 6077581.7 6935531.8 5245177.6 9277047.1 8662533.2 6603034.1 7045851.8 6308457.4 7760707.7 34070795.2 32824510.8 6242873.4 6147216.9 7511051.8 5533716.9 4990025.1 5603002.5 13201380.5 18499631.2 3649672.4 4804716.2 0 3689786.3 4221606.4 4823192.7 5374675.2 5615185.9 5009517 5003828.5 2884877.7 29631768.8 27681034.1 28673913.6 4450364 282.8162_51.9 C06790 Trichloroethene;Trichloroethylene;TCE 2M+Na Unique InChIKey=XSTXAVWGXDQKEL-UHFFFAOYSA-N 282.8162 51.9 4 282.8231_57.1 4051505.6 22023055.1 26835626.3 38689858.4 5095215.7 6303260.2 4729450.1 3949980.1 5785105 5532358.5 4313857.3 4731344.7 3887156.9 5280926.3 4422372.5 4210865.6 5287115 6061786.8 5182168.1 4704368.9 5115880.4 5623445.9 6212243.4 4313187.5 6064724.6 16280508.1 16055964.2 18734795.8 5724257.9 7412611.3 5520888.1 7271230.4 6624760.1 4812041.8 6977873.9 4761062.1 5373987.4 5288234.7 5136502.1 4832335.1 3190732.4 6227576.3 6090873.8 4899668.5 3988620.1 4462708.3 4593663.3 5895737.5 16155415.1 14021203.2 17481115.3 17420602.4 35807545.3 35828250.8 4905993.8 5018170.3 5013664.3 5323850.5 4984322.2 4688994.2 5911224.6 4574707.7 5527556.8 4561447.7 4905060.9 4513523 6410943.6 5122988.3 5125215.1 5435352.1 5186028.9 7045583.1 4772712 4214541.2 12492969.1 23350185.6 4678733.1 4489196.9 5270658.1 5104733.9 5288042.6 4689128.3 5899962.3 4948871.6 4772651.9 5394041.3 5365371 4725351.1 5273078.7 8340469.3 5742763.5 5247065.1 9518161.5 5304818 5568537.3 4936137 6396103.8 12568147.9 12485277.1 15236409.9 17338058.8 23092028.5 23096755 5824277.9 5406106.3 4688955.5 4797202.5 5431943 6231463.3 4468163.2 4418685.9 4620939.3 5166226.2 5300218.7 5626506.3 5104619.6 5084104.4 5215501.5 5459956.4 5468639.8 5319522.8 5203735 5717964.7 14009917.8 5306442.2 5759952.4 13061297.6 5086580.7 4908785.2 5053046.8 5311899.6 6329134.5 5983403.2 5687613.3 6026045 5454747.3 4952712.6 0 5076232.9 4624469.8 4933356.1 4475678.4 5634209.7 4829847.3 5838922.1 4772692.8 38792555.7 26260844.5 15299542.4 17488969.2 26710304.5 10299868.7 9962907.9 5630753.3 7214566.7 7815063.8 5674211.4 4917334.9 10904027.1 5861011.9 6434730.4 5986887.3 5944837.7 5325375.9 5843966.2 6362752.7 6123852.1 5286722.6 5353864.4 4861307.3 4514371.6 4561354.3 5127013.1 23850528.3 10444339.5 4653915.3 4857223.2 4199310.1 4984194.8 8181074.6 5388669.6 5007644.8 5091606.7 5062632.1 5795317.7 5527347.9 4790801.8 6066489.8 4714563 5646512.9 5591695 4846747.1 5061881 5430126.5 5722701.6 5730952.3 22541731 42478638 13167778.9 19962216 15443867.8 29239580.8 4398441.3 5735778.5 4421112.4 3138194 6320278.4 3755128 4969726.9 3610874.1 5104268.8 4662650 6415512.4 4770535.5 5168738.1 4418326.5 4248280.3 3289911.7 5716075.8 7570096.3 5242507.3 5889555.3 16530958.7 28861209.7 4471918.7 5334088.4 5949827.9 4591893.9 4334835.6 4759338 4268136.1 19144047.7 4563920.4 5205027.1 0 4852649.3 5187412.1 4580885.1 5644122.3 6662798.7 4602575.2 6894244 4785570.9 16405996.8 15888068.1 17405275.2 4618553.6 282.8231_57.1 - - - - - 282.8231 57.1 4 282.9043_291.1 2888980.2 4343272.9 4786336.9 5262426 1658237.3 2820609.5 4156128.4 3356654.4 2472370.3 2783049.8 3175372 4697297.3 3461841.2 3567358.4 3447773.1 3435512.2 3526607.5 2795367.3 3694705.8 3185968.2 4369995.9 1547548.1 3131391.2 3465792.4 2966652.3 6145063.2 5604516.9 3714649.9 1124829 2429725.4 2793190 2733263 5363416.5 5084195 1476976.3 5348825.6 5219645.7 5116970 5052333.2 4055804.2 5101480.6 3813445.3 4139106.7 4788549.4 5609165.6 4895747.8 6142324.9 5040228.5 6132911.4 4690395 6012047.7 2178438.2 3139768.9 0 384790.6 3841570.5 3695479.5 5264951.3 3352232.5 4266495.9 3868477.6 3848324.4 3500189.2 4878309.8 3341819.4 4144476.3 1921725.8 4070870 4211084.5 3351893.8 1240965 3668202.4 1796665.4 3775464.9 3000461.9 3606163.6 4916894.5 3464754.2 4061599.9 3314430.4 5541989.4 3186576.9 1418526.2 5628314.7 3812263 5663051.2 4474459.7 5371180.3 3823138 5052443.6 3626975.6 5563348.6 6095720.2 4022491.7 5938605.8 6335568.6 5893339.3 2315155.5 3204213.2 3840323.9 3192927.1 3277635.7 1949608.3 3269799.5 3746727.3 5036362.3 4606555.1 6274854.3 3624046.8 4101816.6 3700519.9 4518267.9 4623623.6 4506229.1 3677721.3 3628060.6 4922818.4 3388838.4 3404941.1 3348502 4278399.4 4593813.3 3516603.2 2938216.1 4521418.3 4640205 2222310.8 4656230.7 5205331 4681618.1 4664817.5 4700867.4 4346822.1 4244528.1 4651445.6 4523614.8 4643081.6 11195283.2 3564693.9 4185579.1 4087708.3 5117058.6 4588352.9 4712942.8 3287848 4579156.4 2327906.7 2898292.3 1377760.4 1928256.7 2193397 5847337.3 4405163.7 3493987.4 4618301 2032304.8 3628574 5157786.1 4736630.1 3307734.9 3893612.5 4065533.2 3185480.2 5532153 3494048.4 2300396 3753184.5 5236943.1 4889950.7 3627553 5383233.3 3075122.1 4764038.4 664451.2 6163464 4047928.3 3233431.9 5740883.7 3363815.2 4238897.3 3338064.8 5920980.2 5601597.9 3482126.3 3252407.2 5753840.8 4475785 4875379 4307356.5 1394432.2 5654159.4 5490366.5 6011715 5160925.8 1979274.7 4139180.7 3172652 5792488.7 3570226.4 3005924.1 3739387 1939626.6 3051615.1 1925351.4 1362177.1 3867497.2 3137555.8 2336598.9 4537357 5871133.1 3622772.3 4141948.1 1960159.3 3136966.8 3648944 2791060.3 3815917 3365691 3431626.5 5372980 5149815.1 2712736.3 3437105.1 3388051.6 3286636.2 5208706.8 3779389.5 4798280.5 5391567.4 5028833.1 4567932.7 3177640.4 4119103.2 4740701.5 8001522.3 5685411.4 5761318.4 5499966.7 3896283.2 4310243.5 1901816.7 3383620.6 5711246.4 4894100.3 5355704.8 5768146.6 5629219 282.9043_291.1 C18586 Calcium formate;Formic acid calcium salt 2M+Na Unique NA 282.9043 291.1 4 282.9052_17.8 277886 177743.7 162861 181535.3 176058.4 206605.5 302820.3 188983.6 173916.2 158597.6 226914.3 199538.2 187298 198632.9 209470.9 197890.3 209038.6 201327.1 211845.4 261739.8 198206.4 201093.2 195658.9 198004.6 180510.4 175411 184429 186107.2 185311 211912.9 215255.3 134711.7 223838.6 179257.1 197278.3 211674.5 201866.4 220701.6 196531.5 223728.7 298878 244294.2 265511 259626.4 255682.7 259617 229426 199543.2 267549.3 211230 208302.6 253417.5 140422.5 0 230111 235388.9 240776.7 256964.3 220928 221417 250099.3 219903 219899.6 215512.7 224711.6 186698.1 211653.8 169211.9 229454.2 244356.5 220606.5 228789.7 233726.8 203590.8 0 124383.4 188377.7 226590.8 200640.9 241817.6 208536.4 202979.8 191143.6 222128.1 206549.8 249777.8 217550.3 255692.7 145709.3 198325.8 199449.3 225545.6 162470.2 242344.6 242289.4 230552.4 245794.7 239615.6 160477.1 140661.4 171104.1 147377 250961.4 237289.9 196363.5 169399.9 229533.5 210470.1 185732.3 219513.7 198935.8 209341.8 214196.2 241202.1 211873.7 264465.8 219986.6 213790.3 232660.7 222655.8 234503.3 242503.3 233459.7 186221 198529.6 272657.9 0 249424.9 260724.8 232686.6 219133.7 223306.1 233643.6 197457.5 207922 217334.4 214642.2 320150.9 253615.1 274753.8 232974.1 198452 240549 223917.3 200424.5 179863.7 183360.7 149879.2 136773.5 159783 182487.4 234675 248849.8 205813.2 202394.8 229231.7 216499.4 220185.1 285000.4 241425.2 226639.3 287833.1 312330 203230.4 240064.9 160116.3 207698 245388.7 223892.4 233874.8 209346.4 193094.9 209099.4 101725.3 165084.1 208079.5 211369.5 247090.2 184036.5 189313.9 192411.7 172869 207236.3 197935.7 210979.8 220135.9 206161.6 189002.6 211312.8 193374.2 216500.4 219139.3 247052.3 193911.6 203571.3 203814.5 172444.5 248326.9 195885.1 174681.7 146295.3 246879.7 198293 203036.2 226851.7 158929.5 198825.3 203894 241974.5 208558.8 245397.6 210284.4 200667 185348.9 230527.7 256529.3 205935.5 210002.8 213960 220712 217364.5 214121.5 168020.5 156053.3 194231.2 217583.2 198464.8 234906.4 231100.9 207110.6 215016.9 191686.5 349529.9 226634.1 285969.6 245235 231076.7 211203.2 225355.2 200379.1 204918.1 188975.4 228969.4 176457.2 157736.9 182773.2 204407.7 282.9052_17.8 C18586 Calcium formate;Formic acid calcium salt 2M+Na Unique NA 282.9052 17.8 4 282.9213_59.4 0 4575921.2 2600758.3 1616142.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2301959.6 2198393.4 952647.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2260319.7 2276893.8 3521062.2 3690864.2 2104839.9 2320159.4 0 0 0 4077597.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3047196.6 1924979.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2481191.1 0 0 0 1256763.2 1902769.8 1664751.8 3179985.3 3317698.9 2332520.2 1944797.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351434.1 1960859.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3516098.2 0 0 0 0 1868586.2 1611535 3362016.7 3472252 1981029 2645843.6 1022812.6 4879008.1 0 0 0 2088265.7 2129595.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2153225.5 2391175.6 0 0 0 1848543.4 0 0 1438900.5 0 0 2432785.5 0 0 0 0 0 0 590554 1353733 2690957.5 0 0 1746388 1421261 3186658 3853271.1 2008715.9 3288941.4 0 0 0 0 0 0 0 0 0 0 610879.8 0 0 0 0 0 0 0 0 0 2029579.8 2247745 0 2794895.8 0 0 0 0 0 2137588.8 0 0 0 0 0 0 0 0 0 0 0 1916131.4 2316111.6 3017211.4 0 282.9213_59.4 - - - - - 282.9213 59.4 4 282.9258_117.5 2437271.5 0 0 0 1384531.3 2446535.8 3231013.1 0 0 2481366.1 2105748.9 3079337 2603660.6 1857874.4 4551756.6 2039194.2 2250734.2 2082492.8 2882007.3 2621695 1963652.9 1769923.8 2370649.3 2457153.8 3632598.7 2232366.8 0 0 2345685.3 1924328.4 1195807.2 0 1960717.1 2849079.4 2360843.9 2247566.1 2530117.4 1898860.4 1690553.8 0 2446620.6 1978439.7 1998396.5 1846415 0 2088727.4 0 2631180.7 0 0 0 0 0 0 1762934 0 1497938.6 2705835.9 2114765.4 2203857.3 3607915.5 3004522.6 2056139 1361943.6 2764478.6 2262422.1 1919299.7 2382742.7 1948032.6 0 2433364.5 1712895.5 0 1675817.5 0 0 1490181 0 3473025.7 0 3319162 0 1872611 2826130.7 2373730.7 0 2263376.5 2344497.3 2270603.6 2516853.7 2240351.6 1788871.6 0 2587316.5 0 0 2940887.7 0 0 0 0 0 0 0 0 2401238.5 0 0 0 0 0 0 0 0 4158403.2 0 3137723.4 2508513.5 2295333.6 2034704.9 2278639.5 0 2572572.1 0 3273629.4 1646529.6 0 2026520.5 0 0 1687689.7 2573562.3 1392881.3 2029116.2 1787045 2313807.7 2218470.1 0 2772127.4 2641619.6 2773644.1 1866758.1 0 0 1385272.3 2528355.6 0 0 0 2034797.7 0 2276283.8 3285312.7 1934165.1 2405676 0 2319962.2 3146873.6 0 0 1367924 0 2486247.4 2048946.5 2109567.3 2522059.7 2622804.7 2333892 2014861.7 3402859.6 2360802.3 0 1934623.3 0 3689748.9 1527580.4 1891638 0 0 3180971.4 0 0 2453934.4 1698574.5 0 2288506.7 0 2500847.3 0 0 0 0 0 2134035.7 0 3209474 3470699.9 0 0 0 0 0 2921503.5 2834149.4 0 0 2045164.4 0 0 0 0 1375451.4 1935803.4 0 0 1902498.7 0 0 0 0 0 0 0 0 0 1577600 2856951.4 0 0 0 2451245.4 0 0 0 0 0 0 0 2864302.5 3521912.1 0 2344319.7 0 0 0 0 0 282.9258_117.5 - - - - - 282.9258 117.5 4 282.9527_22.7 0 0 1714832.4 1281283 0 192434.5 0 162106.4 0 0 239111 71791.8 111573.2 191822.5 0 0 1092519.9 269603.8 236277.1 177755.4 239237.2 0 261576.4 120957.4 0 0 898392.8 167021.8 337153.1 209628 163593.5 0 258733 0 210534.7 276806.8 364999.9 162790.9 718081.1 0 0 0 0 0 0 0 0 26455.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30272.7 0 0 0 0 0 469043.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 761038.5 0 0 0 0 0 0 0 0 0 0 68774 0 0 0 0 0 0 0 0 0 0 0 0 0 0 109996.1 0 0 0 165891.8 193261.6 0 0 192780.7 0 0 0 277795.3 1099859.2 197721.4 126309.3 0 0 183629.5 0 199947.9 198896.8 188541.9 0 203724 253197.7 0 0 0 0 0 0 0 0 0 0 157643.3 154299.4 0 180644.7 0 0 0 0 0 192535 177501.8 0 0 184050.7 149865.2 171470.2 0 164460.4 0 560230.9 0 157362.1 0 181315.2 0 0 0 508179.1 209508.9 0 174599 140410.2 0 231338.5 209159.6 0 0 191616 0 0 0 216213 0 0 0 2030585.8 0 0 0 128010.4 1418134.1 0 0 543780 0 0 0 0 0 0 72394.4 0 0 0 0 0 0 120967 0 0 0 0 0 0 0 0 163172.2 0 0 0 0 174198.4 0 0 89661 0 0 723612.7 0 0 0 0 0 92410.4 282.9527_22.7 - - - - - 282.9527 22.7 4 283.0054_55.6 55777004 46780984.2 49210907.5 45791348 58860876.2 36800285.6 43706668.6 26994282.4 46339226.1 28182063.6 39618859.9 43505282.4 44890378.4 33177501.9 45761882.4 43783118.1 47932080 51275837 43933614.4 55974024.9 49795749.3 35714946.8 39778804.9 46738519.2 35079998.1 54992907.7 28180045.5 30835985.4 39013898.7 36234589.7 54685400.3 45090145.5 46568475.5 34884815.1 60589617.6 29558266.9 59115061.7 48816553.6 50202070 52161799.6 43820613.5 43139691.6 24466142.6 67148193.6 58572494.5 53752486.5 73482964.3 56363961.4 3240113.6 43025831.1 42907098.4 45904569.5 55871959.4 59786014.1 50774681.8 45007080.4 49890128.6 59450378.2 34586066.2 45070308.4 49535401.5 43646314.2 46243725.7 44467966 49792776.6 33288288.2 53932921.7 53161487.3 45320719.7 15531684.4 38317201.2 38588462.5 57142019.3 0 47186696.8 44239816.1 25120685.5 40362330.6 51502011.9 62564903.8 53127719.7 42002596.8 43549767.9 48097191.2 45547452.3 53607652.1 48557427 37690742 38429951.7 50432213.3 47988864 50447031.9 69265024.1 29747202.2 48758020.2 46762572.4 34874917.9 25108718.5 34162039.8 49617738.3 44649800.3 49450618.4 51965579 37031995.9 40924959.7 49220681.6 61000914.3 66516377.7 42583709.7 31188804.4 47936622.6 41349038.5 48373864.3 54009856.1 34843855.2 29819922.3 50520822.5 32351866 16586878.8 49521409.7 46122514.9 50264247.7 55852200.4 35274644.1 48438943.3 45901096.8 89664005.5 54594790.3 45478421.6 48052847.2 43742486.8 56436084.8 46443047.8 53538635.2 33890511.2 25578638.4 46082963.3 16875199.4 43441653.1 44180512 50567692.2 48059912.3 51141933.9 48665321.1 51965932.4 39483292.2 36276332.7 25821960.8 29973233.9 44428199.5 29307481.7 27499140 34128446.4 40913488.8 31564418.6 36275913.9 55391791.6 48112249.5 68426398.8 46377294.4 53591272.7 55633194.3 47545184.9 37364137.5 42386357.8 52296958.8 26828700.4 44547396.4 43355601.9 39359067.5 47096605.1 23651356.6 56860132.3 58203157.7 37055137.7 48040374.5 49145828.9 50576687.9 43412814.6 56516154.3 45690294.1 62078435 41767337.6 42903672 33240167.9 36058266.4 50182787.2 65479859 20458532.8 54026100.2 62576945.9 54366041.7 48690284.9 69542892.9 41131828.9 42798246.6 51266296.5 56747413.9 18092841.6 34598980.7 46231561.6 39927162.3 39752706.1 39210197.7 47347702.9 49764299.2 40814971.2 49357656.2 46520504.1 36900109.6 55245270.5 49732308.8 56781298.5 56364940.2 45195755.1 47392223.1 60140593.3 42294025.1 38830429 54783626.8 54477489.1 44338858.6 27989433.1 12519786.8 48522605.9 60971526.9 48576639.9 34099072.8 35603667.5 38546243.5 33452117.4 58233268.9 26213027.6 36250681.6 21603084.4 60719742.1 54789537.7 52488702.9 50314533 59403798.8 52550177.5 55697757 24953530.4 39962098.3 21589148.1 36556236.4 12230119.8 283.0054_55.6 C04666;C07268;C10911;C13742;C18806 D-erythro-1-(Imidazol-4-yl)glycerol 3-phosphate;D-erythro-Imidazole-glycerol 3-phosphate;D-erythro-Imidazole-glycerol phosphate;Nitrofurantoin;Bromacil;Adenosine 5-O-(3-thiotriphophate);ATP-gamma-S;Adenosine 5-(gamma-thio)triphosphate;Quinclorac M+2Na-H;M+2Na-H;M+Na;M+ACN+2H;M+ACN+H Multiple InChIKey=HFYBTHCYPKEDQQ-RITPCOANSA-N;NA;NA;NA;NA 283.0054 55.6 4;4;4;4;4 283.0328_52.4 0 0 0 0 2606861.2 0 0 0 0 12791451.5 0 1426318.5 4078092.8 2367128.8 0 3882906.1 0 1541088.2 2253750.2 6013439.2 0 0 4082892.7 0 0 0 0 0 1529194.3 0 2199848.1 0 1429286.3 1545080.9 0 2678988.6 1126093 0 0 0 0 0 1113741.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1803573.1 0 0 0 0 1382663.2 0 0 0 0 0 0 0 0 0 0 0 0 0 4638843.4 0 0 0 0 0 0 0 1700087.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1832136.8 0 0 2214767.2 0 1714103.4 2541650.6 0 0 2503506.6 1919233.7 2232698 0 0 2185376.9 0 0 0 0 0 0 0 0 0 1815846.3 0 0 0 0 11489515 0 0 0 1454480 0 0 2194209.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2230322 0 0 0 0 0 2369459.4 0 2168624 0 0 0 2322926.6 0 0 0 0 1954725.5 0 0 1806781.5 2364675.9 0 3208487.8 2306966.3 0 0 0 0 0 0 0 0 3206624.2 0 0 0 0 0 0 0 0 0 0 0 0 1951408.9 1893643.7 0 0 0 0 0 0 0 0 2664658.8 0 2347337.6 0 1792460.6 1794851.2 0 0 0 0 0 1821691.1 2573525.4 0 0 13507354.1 3776712.3 0 0 0 0 2111957.5 0 3290150.7 1860855.3 0 0 0 0 0 0 0 283.0328_52.4 C01495;C02921;C05640;C10354;C11264;C14137;C15615;C18999 Flavonol;2-Hydroxyisoflavone;Cinnavalininate;Cinnabarinic acid;2-Hydroxymethylanthraquinone;Anthraquinone-2-methanol;7-Hydroxyflavone;7-Hydroxy-2-phenyl-4-benzopyrone;6-Hydroxyflavone;6-Hydroxy-2-phenyl-4-benzopyrone;7-Hydroxyisoflavone;Fosthietan M+2Na-H;M+2Na-H;M+H-H2O;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+ACN+H Multiple InChIKey=HVQAJTFOCKOKIN-UHFFFAOYSA-N;NA;InChIKey=FSBKJYLVDRVPTK-UHFFFAOYSA-N;NA;NA;NA;NA;NA 283.0328 52.4 4;4;4;4;4;4;4;4 283.1629_63.6 8494845 7250968 6164220.2 8141846.2 0 9595379.9 44567688.2 5418014.4 6759272.8 40795595.7 0 8816742.5 48329685.7 0 17906537.4 5646313.5 9055420.4 25753619.1 25866656.6 5414003.2 17725279 37464959.3 3111026.3 33191935.8 12814525.8 5286069 8051989.8 12621280 32807375.3 0 13883232 6995020.1 0 12155755.8 48222300.4 0 25875657.4 10894267.9 7692988.3 27160127.7 9001866.5 4182004.2 17074876.2 13519584.9 22615773.2 16009432.9 5837747.4 0 7010071.1 5954855.7 8732282.6 13287512.6 15570753 16307588.5 3528377.6 36996042.8 47438291 20116120.8 0 22781949.5 18668774.3 0 533394.5 4826878.7 16745447.6 410513.8 8197556.5 20160583.6 0 20773804.8 0 27388802.6 12648298.8 6732879.8 12292026.6 13038170.7 31543019.9 19356429.3 8322065.1 6521778.1 8012525.3 5645338.7 10792755.6 59561911.3 31569874.6 5193779.2 7663270.2 3857903 23670554.3 0 1460992.3 11696828.8 24822456 13651638.8 9035121.6 11084719.9 20018014.7 5865367.1 5262910 10868003.5 10418918.2 6785901.8 8245909.4 9024570.5 3914055.2 13645059.5 18670609.9 23248176.5 27354212.6 7570039.8 6636025 21315665.6 11451133.1 6471581.5 8988224.2 36495433.4 10556411.8 8613359.5 21757006.9 3342135.5 0 9739778.7 11975152.9 6338874 15038659.2 5490045.8 17734755.2 7242417.7 4500027 6784317.9 17661067.2 4721938.9 19627717.5 18380863.7 29292389.8 6033153.6 17209721.3 0 61372197.8 36378620.4 0 57754824.6 0 19166451.4 8935675.4 18613222.1 13612407.1 13803799.8 20777316.1 32933819.2 18102064.8 6394228.8 5630104.9 3735558.5 5756179.8 12057409.9 0 47964452.9 16771206.5 16974419.9 5434433.7 13307521.3 22084100.2 4486340.1 3928093.2 45401937.9 10595842.2 23784855.8 13835454.1 6579037 22869370.6 19988266.9 4928039.8 19496258.2 2496075.5 0 21730443.8 20066256.8 7907239.4 15610561.4 7516510.5 16527172.8 19442386.9 0 67242466.8 9043863.1 18100556.4 27697713.7 5731076.4 18111816.8 9912166.8 8078439.6 5399539.1 5523263.8 17909443.1 10678493.4 10987727.9 9543062.3 9603536.7 10287611.6 12711665.5 4506491 18974025.8 15380075.2 8088584.7 10403692.7 15128031.8 21953461.4 5922410.5 60015789.6 5991138 5758403.3 42528808.4 6783927.3 7499681.1 25191961.5 3930338.4 11872864 25137966.4 13467138.6 20963127.7 18113061.8 10326678.3 7586286.4 30757346.3 0 9797442.5 7064315.9 0 21755075.9 0 4706054.2 23636087.9 0 0 20938856.8 6426194.1 5158716 30325000.4 35385910 5694884.4 4731403.6 39422161.2 4477444.7 8574888.2 5084604.8 7170860.3 283.1629_63.6 C09050;C09167;C09632;C09652;C09653;C09722;C11841;C13664;C16773;C16774;C16920;C17427;C17702 Bonafousine;Ergosine;Centarol;Daucol;Debneyol;Seiricardine A;N-(3-Oxooctanoyl)homoserine lactone;N-(3-Oxooctanoyl)-L-homoserine lactone;OOHL;Bufotenidine;NNN-Trimethylserotonin;5-HTQ;Bisabolol oxide A;Bisabolol oxide B;Bornyl isovalerate;Bornyval;Hysterol;Kanokonol;Gentamicin X2 M+2H;M+H+NH4;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+ACN+H;M+ACN+Na;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2ACN+2H Multiple NA;NA;NA;InChIKey=VLIUMVVQGMLOJG-UHFFFAOYNA-N;NA;NA;NA;NA;InChIKey=WJHRAVIQWFQMKF-UHFFFAOYSA-N;InChIKey=RKBAYVATPNYHLW-UHFFFAOYNA-N;NA;NA;NA 283.1629 63.6 4;4;4;4;4;4;4;4;4;4;4;4;4 283.1749_24.8 23045142 9363239.7 3817145.9 2970957 394436 399254 1044489.8 345104 377672.2 1863791.3 431584.9 918628.1 405241.6 373704.9 442351.4 457320.4 9361319.1 422831.9 371221.1 386532.3 17436948.5 717439.6 1019805.2 545755.3 7159032.7 2625899.7 5324337.3 427225.4 772098.6 405291 14624171.8 389080.8 377953.4 16346366.5 405842.2 380274 421163.6 17401315 1000791.4 1575229.8 1282940.5 1216974.9 460285 368925.2 817659 2693415.1 422939.7 393017.6 1663230.9 2446614.2 6123235.3 12682173.9 3520337.8 5211690.2 368904.4 0 366833.1 2777192.6 429334.2 0 11904626.8 64439.9 0 0 10341070.8 0 0 1171301.4 503945.8 4016295.4 0 1593042.4 9239971.3 0 1932473 13995563.8 1029031.4 17622901.5 7777757 0 1817946.8 1519286.5 6186562.3 0 0 0 0 0 0 685946 0 0 390582.7 0 0 154533.9 16827708.9 6254908.8 5726962.8 15224937.6 9860571.6 7839567.9 4967073.5 5040592.8 197779.5 77008.7 211874.7 0 164883.7 5483853.1 227717.2 654234.8 502585.6 3515277.2 109835.5 725896.8 6650951.4 4309031.5 0 205871.8 461533.9 0 71438.2 1623419.9 200117.9 8021011.5 212361.2 0 234275.3 3517860.1 79307.8 222578.3 6296624.6 1848916.3 1210293.7 841415.9 413447.2 172769.5 254885.7 168707.3 199993.9 147922.3 2287426 387360.6 311456.2 11547432.6 27384410.5 2585553.4 18619500.4 8762369.6 3671268.2 1629503.2 4905359.9 311970.2 572348.1 3692695.3 232713.7 297803.2 279621.1 391657.5 1340871 305722 1297246.8 2879945.6 324062.7 843280.6 434639.3 479528.1 2807914.2 670465.8 1873776 402275.3 0 12787683.1 2005223.8 400569.1 4720184.4 1487790.4 285172.2 0 368653.7 743450.7 326840.8 237727.8 289168.2 482609.3 26062566.3 384521.3 700032.1 8543003.4 308644.5 1413784 329394.8 823776.8 0 9922879.1 2768788.9 4864306.7 20781019.4 21589914.5 2964316 8728793 756165.1 256002.4 186022 521357.1 370836.2 299276.3 2504178.3 0 7801222.3 0 1324282.9 192754.2 0 198499 405549 247569.8 1023198.2 138121.4 299698.9 264796.5 12786194.2 10724305.9 1229490.1 306564.5 1588434.4 6975539.7 569091.9 742135 158545.4 0 1255993.3 336908.4 320464.1 204692.2 749146 241052.7 0 1821430.4 560717.7 735139.3 2007730.8 6655734.8 3750166.7 19546894.6 2133475.4 283.1749_24.8 - - - - - 283.1749 24.8 4 283.2057_25.7 501797.8 783774.1 0 0 9813843.4 1607120 699782.2 1553195.5 516275.6 0 17311506.5 11260705.5 0 709954.1 968003.8 510670.7 0 0 9272994.9 1668415.6 1220071.1 3607932.2 5561625.5 9637102.2 0 3076904.1 2004074.1 4134349.9 2150840.1 20620343.3 874522.8 783471.5 10631959.6 903791.8 1149172.9 11914714 9214008.1 3633295.7 5652769 1093302.8 862970.8 795651.6 1038386.9 1711563.4 0 2495371 1320402.5 1269999.4 15599980.8 9366429.2 0 1956121 0 11987024.1 0 6713738.2 6403819 4824088.3 0 0 0 8640532.6 8975068.5 17992223.6 0 35809.5 1184579.2 0 875088.1 8763278.5 9100553.9 159340.1 0 967875.6 0 6443722.8 0 0 0 0 6997948.2 0 9152899.6 4717295.6 0 1058098.7 3479690.7 811974.1 192242.3 1367281.4 6449265.3 10316772.4 2936338.6 0 770438.7 0 244016.8 0 0 5900558.5 12127698.4 5114078.1 9014710.2 0 3385312.7 0 1184849.7 5972236.7 1423806.8 0 2762266.8 592564.7 0 0 15473114.9 1806904.7 11157396.2 12385904.1 899443.2 1768464.5 0 15150705.2 8001265.2 0 0 184639.7 0 4280192.5 8340012.8 0 1720338.5 3202511.8 0 633484 2723019.7 3655375.5 331962.2 0 15619809.8 3284743.2 0 265714.5 0 9674091.7 0 429397.7 0 8061860.3 4574146.3 4442873.5 0 9280302.8 1787448.2 10614616.4 1056984.5 0 737652.8 392209.2 961020.9 3588528.1 577598.2 912974 9372861.8 481821.4 19689349.1 1054680.2 2138437.2 4701955.4 15990759.3 488309.2 3489729.9 969313.9 268955.7 0 0 19815267.6 14224642.2 4879970 6375490.7 0 1772936.5 742295.9 0 1897845.5 6597530 807949.8 1449054.3 4049321.7 3341100.1 598130.3 1937271.5 1258794.4 2854050.3 1118387.2 0 427526.6 9726761.7 4894546.3 3324002.9 4984591.7 0 0 11098744.7 671637.7 1462724.3 2489300.2 1270688.9 8246526.3 555433.7 7733720.8 6508256.7 4484909.5 1308330.8 0 1767662.9 2060995.9 579738.2 6567656.7 1006785.8 1750711.4 5997660 0 0 0 608464.1 522350.7 25126472 987599.1 3375397.4 0 0 4096342.9 1140442.8 569838.1 0 2375784.4 2593904.1 3762296.3 11712666.2 2951398.8 531142.7 440419.2 8044784.8 17951519.6 0 5230366.7 1050423.2 283.2057_25.7 C00777 Retinoate;Retinoic acid;Vitamin A acid;all-trans-Retinoate;Acide retinoique (French) (DSL);Tretinoine (French) (EINECS);37-Dimethyl-9-(266-trimethyl-1-cyclohexene-1-yl)-2468-nonatetraenoic acid (ECL);(all-E)-37-Dimethyl-9-(266-trimethyl-1-cyclohexen-1-yl)-2468-nonatetraenoic acid;beta-Retinoic acid;AGN 100335;all-(E)-Retinoic acid;all-trans-beta-Retinoic acid;all-trans-Retinoic acid;all-trans-Tretinoin;all-trans-Vitamin A acid;Ro 1-5488;trans-Retinoic acid;Tretin M;all-trans-Vitamin A1 acid M+H-H2O Unique InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-N 283.2057 25.7 1 283.2246_242.6 1562935.8 0 669917 691208.7 927850.5 1116764.8 866910.6 610590.2 645534.4 1255834.6 1435923.6 1691466.4 1470192.2 1055920.1 1177259.1 829313.2 998837.8 1432037.8 1554262.3 1655009.7 726370.2 808460.1 1301872.7 1142203.4 816190.5 598448.9 1373568.4 853203.1 1129190.6 657249.8 1311430.1 1213101 1421433.5 1444093.4 1341592.1 2079356.5 1509753.6 1261205.5 1216818.5 1587088.8 862688.2 903727.6 599481.7 911918.7 1862237.9 1660402.4 966268.1 1089984 767129.9 765322.3 0 0 476288.6 793157.4 529241.1 913557 835279.4 900074.1 856672.7 1394612.5 729780.7 1294835.6 1310781.4 1518173.8 1141645.7 621752.6 958303.1 724759.8 817613.9 1053718.1 1056323.9 1539818.9 2073844.3 1536490.6 1210212.2 1345577.5 1163877.6 1310878.8 1622774.2 1494557.1 630105.1 580061.1 977704.3 1485994.5 1268605.4 1271869.8 1587986.8 1140382.6 1078996 660147.1 1951162.6 649718.2 1385056.3 1290994.6 1651725.9 1021385.4 1384125.7 1183529.6 1174076.8 1734726.4 1017018.7 678753.3 1603538.4 1032628.3 1870349.6 1578276.4 1663401 1490330 998426.7 1019394.9 1303332.8 763997.1 767544.5 1230341.3 1135104.6 1755613 1132216.6 769519.5 1606795.5 852858.4 1247346.5 665000.2 832452.3 1039295 1497172.1 1351718.3 1470536.9 970303.1 1080291.3 1135542.7 708506.7 805599.2 547511.4 1632827.4 957472 499587.8 1702988.6 560603 626607.9 1408096.1 1364542.1 701922.8 652173.1 1177469 967377.1 846519.5 1172390.1 1038487.5 0 0 1425177.8 804442.6 669808.2 1058061.6 823187.2 836816.9 1551173.6 681781.3 1570326.9 1023373.2 715767.4 803057.1 931602.9 1047751.1 1219043.8 1306858.2 762717.8 626355.5 765071.5 1158016.5 377895.2 726966.3 1646160 1377382.6 838591.9 1271082.1 1004502.9 1019569.6 1465163.1 973578.2 1903070.8 1398348.3 1445386.7 1536962.1 1732978.2 1589032.2 1739250.5 704659.7 1409710.7 816318.1 1278416.2 671409 1471349.7 838931.2 1234540.9 1384180.2 1853485.8 1177817.1 1235478.1 0 1237401.6 1120615 1323213.3 598495 1409982.4 562376.8 1004587.4 587165.5 1773583.9 1046729.7 1665006.6 1261121.6 864047 1260601 1470743.7 1189835.6 1670048.3 1099606.3 1527522.4 1588731.8 2115813.3 901323 1714459.7 874771.2 1243239.7 1678727.1 1285654.1 1443298.6 1269526.3 1216895.3 1081405.2 1437682.6 810231.6 1263984.5 745375.7 1131096.2 1276637.3 1347055.2 1875413.9 762124 1444817.1 833264.3 922403.4 941068.9 685334.5 390893.3 1007468.2 283.2246_242.6 C15465 6-Oxabicyclo310hexane-2-undecanoic acid methyl ester M+H Unique NA 283.2246 242.6 3 283.2543_25.3 609940.1 0 0 0 577985.6 2955304.3 6105185.1 512266.8 6843464.7 3007273.3 4414334 4361691 0 0 526920.7 736447.8 0 1031292.9 11217335.2 0 1433615.4 13387041.9 5544912.5 0 16049162.5 0 0 1182556.4 944601.4 0 0 4208871.1 2920020 0 1159369.7 3474643.5 0 606549.5 1426899.7 0 0 1562649.1 10483129.8 7060836.1 2128081.1 3038880.2 3928197.7 3093247.3 0 0 0 0 0 0 0 0 0 0 7583722.6 2226261 0 2716292.3 61726.8 0 0 346058.4 12419810.7 0 1381174.6 5342212.1 6662602.6 3988060 5893344.5 0 0 0 8390014.7 0 1914333 1038305.2 0 2245999.8 8911535.8 233232.9 3256146.6 0 337697.2 0 985611.7 0 0 9898308.1 0 0 0 1914124.3 2016903.8 0 0 0 0 0 0 0 2386270.1 2010404.5 12269370.9 0 9146656.8 7748115.9 1384234.6 2432132.8 2555182 1191627.3 8265197.7 0 638772.1 0 0 823327.2 0 9374020.5 958156 0 7365736.4 140889.5 22342.2 1932126.8 0 1084254.4 0 11566085.1 0 4802534.4 4011530.6 0 11936019.7 0 2438449 584331.7 8839634.9 3241413.1 826528.4 0 748058.3 2092568.7 0 0 0 0 0 0 793866.6 0 0 0 11220821.1 2823188.9 3252212.5 1050363.7 10611856.9 0 0 522162 0 3223651.8 0 2022991.2 2206275.5 0 913984.6 0 715307.6 0 0 1748613.1 13547480.2 0 8417623.1 850577.8 2855938.1 165732.9 0 0 3245308.6 3889408.6 0 10182655.7 0 5349572.3 608768.7 0 1362294.6 0 8959116.5 0 0 0 0 0 0 0 1258443 3841427.8 1098476.4 2003228.9 1323769.9 897325.7 0 13206353.3 904431.5 8130565.1 2879322.6 752862.2 1030661 0 13545578.2 0 1564314 1203202 3780701.6 1482972.5 0 0 4912500.1 3355351 0 0 8014372.8 2761189.6 2343311.1 6500208.1 0 901749.3 0 0 945672.3 8000198.8 0 869338.1 0 0 0 0 0 0 0 283.2543_25.3 - - - - - 283.2543 25.3 4 283.2632_26.3 16611856 8485670.9 5978332.5 8105521 21860446.7 17748835.9 9902250 13703905.9 25343292.9 49248098.3 30654840.8 17201583.4 18126110.5 10405881.5 18428333.6 20520303.4 17149995.6 29253659.4 30162716.1 43522144.3 61901282.4 24467759.6 9113477.8 15854124.4 25024520 8639075.9 8886759.1 28085081.1 23500239 26627678.4 35166392.1 16871234.4 34820051.2 38144150.1 11068113.1 19761934.6 24871162.9 24371585.7 9957064.9 29552142.8 5278176.2 23999406.2 44883149.5 27777688.5 30279842 14431847.4 30690178.5 15305196.7 6288324.4 7066505.9 10412126.1 7004886.7 6933471.1 3399668.4 21420958.3 13989602.3 39438202.3 35142930.8 14043771.5 34222533.3 21256358.3 38889769.7 14830486 18301078.9 24901595.5 37910028.3 9405279.4 15858670.2 32111554.4 40548776.5 40769404.2 37425938.4 14158925.9 26031268 6345229.4 4641814.3 7731428.7 17565783.9 30508516.9 36990598 18919763.9 23311357.3 24333388.8 17781975.1 15939440.1 7178081.5 21715070.7 12795308.5 27063424.5 27597794.3 10210591.2 22976454.5 20009536.2 14080133.1 24521598.9 29065158.2 41232811.6 4697872.3 3184353.2 6780996 4492861.5 7217730.5 7944291 10360180 44145955.6 21513631.1 26256778.4 23742938.5 42098708.7 38958775.2 12698516.5 26092062.3 25367696.9 16916335.5 47683040.5 13484412.3 32274856.8 18475210.3 30460305.1 28938801.4 5101332.4 30906637.6 32505656.8 7706160.5 29513138.3 36181668.8 16180709.8 20136006.8 21232525 20740825.2 10209219.4 57894518.6 28870641.8 34217699.9 20681790.6 15683657.4 17430899.5 11633107.4 27006152 33115673.6 13847846.4 28198719.3 6336213.9 5677322.8 20352799.9 25821215.4 8702689.5 6937570.1 10868139.6 9424653.8 8849583.2 5185257.8 12049989.6 7350292.3 14323272.6 11264822.6 24077109.8 20924530.1 17585394.9 40240156.3 16881087.8 13255417 19257080.9 41607406.9 19805324.4 31941127.1 28461845.3 30993721.9 36715037.8 21658601.7 27566075.6 14013918.8 13277409.4 7314060.4 8544600.4 11387293.9 46101237.1 16626655 38481061.2 22790927.1 47748688.6 11551207.4 18273558.5 36176050.4 35807884.1 20421550.8 18001977.1 16719360.7 10582258.7 32749467.4 4488781.3 15243863.6 31796533.1 37547160.6 40998812.6 15046247.8 8012540.9 10305170.2 9285469.7 6878594.6 7451191 8529772.1 30368958.8 37177492.7 18761918.6 22367654.9 27594324.1 17204395.9 11885063 25075432.7 24156290.9 37920770.3 24723559.4 14847685.3 24627581.5 17792623.6 61367063 23617044.8 21764212.2 26989955 43518621.5 26429918.8 1097196 3939438.3 32450884.7 26824213.7 16551063.5 12936768.4 33827638.6 16290574.7 37737135.7 25355948.8 16670025.3 26018314 11565253.2 23344191.9 3391367.5 29191635.4 25120826.9 34890102.5 7356602.6 33515411.8 15893276.4 7043743.2 5034695.1 6378731.8 19428687.4 283.2632_26.3 C00712;C00712;C00712;C00712;C00712 omega-Cycloheptylundecanoic acid;(9E)-Octadecenoic acid;9-Octadecenoic acid (E)-;(E)-Oleic acid;D9-trans-Octadecenoic acid;9-trans-Octadecenoic acid;trans-D9-Octadecenoic acid;trans-9-Octadecenoic acid;trans-Elaidic acid;trans-Oleic acid;Elaidic acid;Acide elaidique;Elaidinsaure;(11E)-Octadecenoic acid;Vaccenic acid;trans-11-Octadecenoic acid;(9Z)-Octadecenoic acid;(Z)-Octadec-9-enoic acid;Oleate;Oleic acid;(6Z)-Octadecenoic acid;Petroselinic acid;cis-6-Octadecenoic acid M+H;M+H;M+H;M+H;M+H Multiple InChIKey=ZQPPMHVWECSIRJ-KTKRTIGZSA-N;InChIKey=ZQPPMHVWECSIRJ-KTKRTIGZSA-N;InChIKey=ZQPPMHVWECSIRJ-KTKRTIGZSA-N;InChIKey=ZQPPMHVWECSIRJ-KTKRTIGZSA-N;InChIKey=ZQPPMHVWECSIRJ-KTKRTIGZSA-N 283.2632 26.3 1;1;1;1;1 283.2826_23.5 0 531540967 0 0 1524146.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383398.9 0 0 0 0 0 0 4697.1 0 0 0 1091094.5 0 3102129.4 13240014.8 0 0 954615.4 0 0 41213.6 0 0 0 706769698.2 542744442 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3745366.5 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 666712005.1 942764265.1 4931412.7 4599908.4 6749495.1 4963994.6 4814463.5 4490902 4795602.4 4415364.5 4502973.7 4437865.8 4580014.9 0 5128397 0 4501477.2 4757286.3 4877608 6129776.8 4889869.2 4520695.4 4627799.4 5006765.2 4462753.4 4697359.9 5207649.1 4564183.2 4546294.1 0 4707346.2 4715878 6746730.7 4648633.6 0 5150994.5 4790917.6 4921202.2 4616877.4 5691625.6 4698366.7 4533096.5 6407263.9 4854706.4 4496808.5 0 4705953.3 6011076.3 5392318.1 317710027.3 587909232.2 0 0 0 0 0 0 40835.9 0 0 2700416.6 0 0 0 0 0 0 0 0 0 0 633105.8 0 0 0 0 0 0 0 0 1229940.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 877202.1 0 3601270.5 1772876.5 723839443.5 621158659.9 0 0 0 0 0 0 0 0 0 0 1749729 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177321.1 0 0 0 0 0 0 0 669151524.3 0 283.2826_23.5 C18786;C19670 Dodemorph;Oleamide;Oleyl amide;(Z)-9-Octadecenamide M_[+2];M_[+2] Multiple NA;InChIKey=FATBGEAMYMYZAF-KTKRTIGZSA-N 283.2826 23.5 2;2 283.9288_52.8 0 0 0 0 1117415 7506507.6 1505906.1 1726743.2 5259845.2 2136117.7 0 1113194.2 1089168.6 1532619.1 1901123.2 1419831 6726546.4 2160999.6 0 0 1909625.8 3232050.3 7453304.2 3056847.3 2162823.7 0 0 0 6649593.3 2643744.6 0 0 0 0 0 0 1694282.8 1859030.7 2907674.5 0 1035616.7 1913809.2 2507084.9 0 0 0 0 0 0 0 0 0 0 0 0 2980426.3 0 0 834470.7 0 1350722 0 2721548.2 0 5712567.4 0 1659007.4 0 0 1270620.2 0 1531599.9 0 5844468 0 0 0 0 7831494.9 0 0 0 0 0 2121708.1 0 0 0 0 0 0 0 0 4120684.2 0 1324537.1 0 0 0 0 0 0 0 0 0 0 0 0 1812110.6 6509348.5 2884629.4 3055158.8 0 1989313.4 0 0 1603876.8 0 0 2572401.5 2913251.7 0 0 0 0 2017174.2 0 3132482.5 0 3156429.1 0 0 0 0 0 0 2621656.5 0 1827834.2 11024696.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2098707.7 0 0 0 0 0 0 0 2134390.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4768013.9 1545383.4 0 0 0 0 0 0 0 0 0 0 2655613.7 2827842.9 0 0 0 0 0 0 0 2463874.8 0 0 0 1644808.7 0 0 0 0 0 0 0 0 0 1911506.9 3940646.8 0 0 0 0 0 0 0 0 0 0 0 2022286.3 0 0 4738383.9 0 0 0 0 0 0 0 0 0 0 0 0 0 283.9288_52.8 C18242;C18936 235-Trichlorodienelactone;Chlorquinox;5678-Tetrachloroquinoxaline M+ACN+H;M+NH4 Multiple NA;NA 283.9288 52.8 4;4 283.9422_59.2 0 0 0 1803987.4 0 3440886.8 503252 935709.4 1353928.9 844554.5 0 0 768860.9 984129.9 1187516.8 921673.2 1968354.9 1829307.4 1939402.7 0 0 1791815.9 549120.8 2329018.5 1073249.8 1339757 0 0 2512917.6 803752.4 994435.7 4724439.8 4078027.3 0 4727450.7 1248051.4 894824.6 1200657.5 635881.2 0 2450356.4 3201039.7 2058817.1 915749.6 2065450.9 1654218.3 0 0 0 0 0 1411836.9 0 2108712.7 1041085.9 2264739.9 453395.5 747565.2 1004350.7 0 1646211.2 0 1281665.8 1397278.7 3349493.7 1339683.5 1802769.8 0 1940752.1 1268984.4 0 2849679.4 470845.2 516675.3 0 0 791124.3 0 3415071.7 1694203.3 0 1161252.6 0 4009556.7 3644499.3 891442.2 784233 1655600.3 1832846.5 0 3456141.5 0 0 864391.7 4908638.3 453379.9 1545152.4 0 0 1671300.6 0 0 0 990771.1 0 0 980018.8 1578563 0 1217624.9 3678714.5 1332960.9 1038713 3100324.2 0 633803.9 438702.5 0 1550276.2 1740082.7 718698.3 2539070 2220593.8 0 564991.2 1402831.6 5881878.8 1853642 0 1828258 811877.7 3367859.2 1005838.7 1121245.2 960161.9 2635948.6 1735143.8 0 2458530.6 889970.6 1847527.1 2494800.7 3184696.9 2854261.4 3653449 3547653.9 0 0 2945918.9 0 2028170.5 0 0 763662.8 3076359.5 1169140.5 0 0 0 0 1618311.5 1735199.2 1504654.1 1471863.6 2447978.7 7274911.6 2049417.3 906353.8 1389416.7 1145719.5 1502967.1 1963061.7 0 2095671.5 0 2475042.6 0 1219696.4 0 1726337.5 1451298.9 0 2400691.8 1173319.3 1656295.4 0 0 1432727.9 557288.2 1453664.5 1367381.3 1137235.1 0 0 501364.9 1754943.2 2839770.6 0 0 0 0 0 2569104.6 4047816.9 0 1378852.1 2083691 844624.8 1418175.7 0 2393236.1 952221.9 0 1219242.8 3146650.6 0 1173052.4 1045371.8 1120707.4 3389938.2 0 3349436.7 0 0 1943202.8 1792260.7 0 0 669553.7 0 3331183 0 623524.9 886969.1 0 2859859.6 0 0 0 725150.4 1485759.5 274225 1007488.7 0 0 0 2446559.8 283.9422_59.2 - - - - - 283.9422 59.2 4 284.003_54.6 9663662.2 7307260.5 11137012.1 8796869.3 12515898.7 12502955 9525266.2 11765990.3 9045432.4 9243575.1 4324424 7803902.1 7807113.3 10072014.6 7313238.6 8320909.9 11379932.4 14325675.9 5446890.3 13779981 7688719.3 8888788.7 8246917.8 7817477.9 9020593.2 9312998 10055416.4 6028261.1 9571734.6 5139989.5 13882600.3 12231707.4 8765948.7 5878753.8 15224861.9 7952006 9574294.7 8832115.6 10350191.3 8960446.6 5187111 8137792.9 8811257.2 11442799 8019503.3 9377429.1 10647086.6 10082403.1 8584263 9606499.6 11681583.1 11192200.3 10373451.8 10486742.8 8632045.3 6084319.1 8060855.3 8844587.6 6013775.5 13816567.7 8946177.7 15963496.9 6817626.1 7384058.2 8716438.1 11258883.7 12273452.3 9115788.2 7363683.4 11397419.5 16868500 9395719.3 8168657 8901200.1 10799222.1 9420117.6 7536401 10181622.9 7962842.8 10486541.7 6184864.2 9752399.1 8155193.9 6155058.2 8310142.8 12041009 8666208.1 5376296.4 13266080.2 9082282.1 11211532 5949914.4 11106886.5 7108695.2 7077777.7 7710455.5 8769599.7 9318005.4 8865372.7 10809197.5 9886225 8746519.1 9732361.9 7729658 7092824.1 6241678.3 12420367.4 8102795.6 10142099.8 10982961.6 9576565.7 6807916.4 10906048.6 10665565.8 10706578.8 6130422.4 8989788.3 13903189 7001190.4 8444864 8497921.4 16585610.3 10783682.3 8878947.9 8360303.3 8887851.9 18101524.9 9634507.4 7364430.1 9332122.1 8286535.9 7177873.4 13144535.2 9220231.5 8960042.3 5524312.1 9650162.9 0 7690497.7 8655485.1 9242633 6613585.5 8907283.1 8809384.3 10902890.8 11116137.6 10698281 11106128.8 11470836.6 11600578.7 11718423.5 8427680.8 8691940.4 6021985.9 7850035 8522693.5 8790230.4 10444431 11567020.9 9918611.8 7720023.5 10963997.8 6669948.2 9291957.9 7285126.8 8975172.8 9419075.6 7763048.5 8502024.9 8433829.7 9794711.7 6923071.2 7839207.2 7222499.5 4916675.2 9503515.5 10373398.7 10656314.7 8632269.3 11668396.5 11715609 6606561.1 8470197.6 9625023 13345524.4 11433317.9 8374478.6 6702240 6317001.5 11581390.3 9310464.7 9700399.1 10096838.4 16423834.1 7429546.7 8885646.9 12725082.8 16801604.7 12599117.9 11164077.4 9023834.1 8330803.7 11037497.7 9250980.8 10051447.4 10715386.5 9724503.2 11762334.3 9412491 6814438 9314060 6850961.6 14386133.7 12275389.9 13777591.8 9540475 12668035 6585212.1 4592984.5 10530381.7 10892112.9 10861031.5 9487527.9 10537044.6 11558510.7 12276784.5 8232251.5 12795977.3 5231893.5 9184637.7 6589816.9 10441453.4 4718535.4 5646848.2 0 7838174.2 10386362.7 11100032.5 8815886.9 8315269.7 8488718.5 12750141.1 8413523.1 7415563.3 7732989.1 9980997.6 7202511.9 284.003_54.6 C01285;C18746 26-Dichlorophenol-4-(14-naphthoquinone imine);Methasulfocarb M+H-2H2O;M+Na Multiple NA;NA 284.003 54.6 4;4 284.0096_64.2 5802807.6 11969524.2 3633990.3 5459337.1 7349163.8 8792527.9 4801148.9 4960650 10101467.2 10539872.5 4214665.1 7280968.2 10617349.3 10540400.3 16346547.1 6684241.9 5271945.9 7873125.2 8666981.9 9736172.2 10660854.1 15156774.5 8184657.8 6014926.6 12175885.8 14919963.6 11135271.6 10691587.6 10934026.2 3576169.8 15531830.9 9157592.2 4547822.8 10206847.4 8316414.5 4373802.3 8864921.8 6196097.8 11768340 6301720.4 5804961.1 8647403.6 5087453.3 12941076 9445691.1 6222112.3 9125583.5 5597606.6 7176622.2 6161602.1 4467684.2 6533545.8 3720503.5 6810556.7 9071503.3 10134179.9 12701235.7 14724563.7 7709152.3 6980463.8 5707633.8 9750716.1 5562066.9 8317868.1 8174346.9 7752500.2 7374898.5 12441361.4 9613629 9616883.3 8981077.9 6483332.4 8722924.8 8707380.7 10170191.4 13804985.5 5325473 9453187.9 4427260.5 8476167 9460408 7496455.3 8769273 4069422.6 11110597 11026777.2 8056843.8 9959265.3 6481706.9 7456083.3 6467401 7254055.2 20625385.2 10546538 4500624.4 9219722.6 5018349.6 3622756.5 2874563.9 5553634.3 5690935.1 7755680.2 6047148.4 5683058.5 6615518.6 4749323.7 13367690.9 7647644 5374017.5 12257345.5 7692794.2 8031989.1 8315319 14256161.5 12085946 8964234.3 5566424.9 5457080.2 5366003.6 14958556.4 5974044.3 6889958.5 13744596.7 4201257.4 10125594.1 5970554.8 19665185.5 6778161.4 7259342.9 10702013.1 9578275.2 6989457.8 9529480.4 9394781.6 9009317 7046234.9 9824152.3 0 5287024.8 4916124.7 5981122.1 12847770.8 4969714.2 10839353.6 6259999.6 8894954.5 5634579.6 5152454.7 7578284.7 5281846.1 4926012.5 0 9916601.2 7134158 7892212.8 5502350.4 4649819.2 10657561.4 10218515.8 9948417.7 9217841.2 8692873.4 11187049.6 10541875.9 13225536.4 11936834.3 10507600.8 5138848.6 5403896.8 7802198.4 6602202.6 18132425.3 7294727.2 6557160.1 7225483.5 6821805.1 5978538.3 9020480.3 14952876.8 7426854.3 4898931.7 8687615.6 5577162.8 6516367.7 7753408.9 10075887.2 6126799.6 15608743.6 13530575.9 6779741.8 6935728.1 6815615.1 6383180.9 9153281.9 7188370.5 7376950.8 3687093.1 3083538.2 3886784 6428379.1 8086992.5 9216766.1 8829176 4827129.6 11098560.2 12457842.8 9754902.2 8597799.8 8120262.6 3881874.1 6079197.2 5820904.9 11232345.1 6719448.1 6828130.4 11167301.7 7960573.4 8497514 6419482.3 11530123.2 7572649.3 11301325.9 5494036.7 5706383.2 11568340.9 6772633.6 10450796.7 6394584.4 7638761.7 9790387.7 12024631.5 19239917.4 6287863.6 5485855 0 5142189.4 7152978.7 6005658.1 3493831.9 16263613.5 4832124.4 7798527.6 6535812.6 3598876.8 9074982.8 4702983.8 7445295.4 284.0096_64.2 C08233 Risedronic acid;Risedronate M+H Unique InChIKey=IIDJRNMFWXDHID-UHFFFAOYSA-N 284.0096 64.2 3 284.1282_26.8 12737044.9 6921774.5 14308039.2 63348098.6 869846.6 16831060.1 41446279.8 14665176.3 9364748.3 5151472.6 9121740.6 0 3958223.8 5259487.2 5600785.8 0 0 4674436.9 16112924.1 281644.9 7207229 9522765.1 32980304 0 6258235.4 22752669.3 16164315 8015935.9 12061786.7 11218906.1 0 14575674.2 15858828.7 5960746.8 10207779.1 10931873.3 0 6643119.5 13272375.8 10195456.6 10740993.1 0 2688471.3 3480709.5 93107.9 20486286 759800.1 14715525.3 23625053.7 25729538.9 8053449.9 6415139.1 23265710.4 10409979.1 14237695 14294858.2 4943535.9 5934511.9 7749414.2 6241415.5 6873862.9 8857381.6 14835230.1 14020394.2 7888814.7 6822714.8 4825833.7 6087885.8 7857775.6 7635822.4 7405860.9 0 9656430.3 65004407.5 21030776.9 12762419.6 0 12022446.1 0 6108459.1 0 5271951.3 8312526.5 5016458.7 5064398.9 5809385.4 5109396.8 9192738.4 5986394.8 5071301.8 24636044.1 0 22084524.3 60158739.9 6075039.7 4710624.9 0 29814360.7 13764418.7 10035609.7 6413775.8 10781729.7 7885553.2 3301572.3 4378971.1 4669166.1 0 18573706.1 0 0 5095319.5 20958564.6 4872540.1 9046960.1 0 20604234.6 3491083.2 4317653.1 23817476.2 3608205.9 3461731.9 8051874.8 17148110.1 8546407.1 8844936 8596100.6 13452400.1 13106197.6 0 4162048.7 13730141.4 53620055.6 13031957.7 33002676.9 13980612.7 60451126.4 0 1255636.4 4292014.8 2267679.8 3723077.5 24869425.4 2869914.3 10696554.4 3971126.6 9805857.5 17643936.5 20856276.5 8996288.4 13337253.9 8578324 11861169.7 2809140.9 0 18597635.7 12376950.7 3165071 4021443.7 2913392 4370511.3 29637067.5 16077494.3 3242887.6 4354938.8 7015783.7 59992640.2 4536169.9 3695559.2 13717529.6 3414919.6 3810127.2 10057539.3 29274611.7 8291710.6 11610779.3 14597542.8 6288637.3 3876058.5 9890195.2 9313150.3 14726690.9 54417680.4 4017055.4 10761682.2 0 16981519.9 3149383.4 13658218.7 11218858.4 16297722.5 15019652.4 11172069.1 4200076.6 4551541.3 2750374.4 7780675.4 27795477.2 38857202.7 7342849.3 6699644.8 17159846.2 21844153.5 4273480.9 3933398.4 44008918.7 3865222 5393022.9 3518044.5 12835287.7 0 3445972.1 2823732 5923934.4 4043026 8528931.5 4850952.3 8170189.5 0 2676799.3 39220238.5 4919432.4 6387371.5 38514253.1 22527408.4 9020620.6 35590241.6 3931318.3 8804314.9 2908240.3 17095752.6 0 17226914.7 4738462.9 3644953.8 0 4367440.6 5162404.3 46256775.1 0 3711451.3 22337003 3431923.1 3563952.2 20635786.7 27670446.4 7662299.8 9460134.3 284.1282_26.8 C01735;C10634 Morphinone;Acrophylline M+H;M+H Multiple InChIKey=PFBSOANQDDTNGJ-YNHQPCIGSA-N;NA 284.1282 26.8 3;3 284.1377_81.2 0 0 467899.5 2405840.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2771222 2394194.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3272635.4 2883117.3 0 1214553.3 4881497 1917383.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4606820 4305126.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2099737.8 1704309.9 1032131.4 2879154.2 3332665.1 2792244.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1386874.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3843484.2 4703232.4 2667626.6 0 5308104.1 1250769.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3621823.3 1912881.9 0 0 0 0 0 0 0 0 0 760834.7 0 0 0 0 0 0 0 0 0 0 0 1795406.8 3158663.2 919571.4 770853.2 2327701.2 2403077.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3772747.4 2514793.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1280656.9 1985554.9 1004142.4 0 284.1377_81.2 C20563 Brevianamide F;Cyclo(L-Trp-L-Pro) M+H Unique NA 284.1377 81.2 3 284.1772_123.9 4162849.9 9067567.8 7503542.1 6866645.4 2445085 5602872.3 3639061.8 4084161.3 5296047.8 1374799.9 3588489 4838552.8 4090392.2 4630495.4 820887 1106662 3595348.2 5324189.7 3836012.2 2544017.1 3984546 5414604.1 3623836.6 5162437.6 4850585.3 8036803.7 6073135.5 3495928.5 4175524.7 4386743 2371738.1 4978981.4 4140487.5 5670365.1 6450384.4 3993536.4 4526980.7 4968693.6 2412659.2 2449026.8 1974505.1 3906539.6 2402610.1 3958839.5 2415165.5 974700.8 2962726.1 5500796.6 6624003.9 3728476.2 8090587.6 11046531.1 11250644 10226577.9 3827679.1 3942774.3 2180062.7 4512691.1 4461614.4 3672506.1 4040079.4 4261515.8 3893682 4443645.1 3872825.4 3308203.6 4302749.7 2483297.9 4133623.9 3517645.2 4293713.8 4526096.4 3536179.1 0 3842547.3 6535621.8 3486678.7 2539014.1 2450114.6 4283378.2 4277228.4 3567550.9 4521321.3 3052738 4220580.6 3679321.6 3339677.2 4371279.3 4272728.1 2821967.1 2948105.6 3597376.9 4135614.9 0 3330308.5 4262916.3 3777605.1 5123520.2 5403262.8 6391076.7 6426629.1 8502472.7 8278269.1 3930459.5 2969914 4461828.5 4465089.1 4439528 3053194.1 4285492 3478993.1 0 3967799.6 3067660.2 3128780.8 3936135.7 4909352.2 2936000 3291282.8 3552019.5 4115497.9 3303381.3 2263902.4 8289306.7 4822134.7 4444753.1 3173421.1 3456676.1 4361324.8 2713789 4308930.8 0 1233967.4 0 3166685.4 0 5519063.5 3479872.7 3229764.7 4551335.5 4807881.6 2664985.6 3191627.7 4080636 3334994.9 3598336.2 8318978.7 7344374.8 9622182.9 7298529.9 9405150.1 5610423.6 3255178.2 2997691.4 4532516 4276908.8 4831127.2 2617838.3 4328074.6 1427599.1 4411535.4 2347255.5 5445237.7 4450591 3343556 0 3453918.6 3988979.3 3803682.5 5196896 5972702.3 3773130.3 0 5498620.1 7379115.8 5680628.9 2703384.3 4455632.2 2920279.9 5877398.9 2729331.4 5329968.1 3156650.3 2912384 435172 5270383.9 2828503.9 1532752.9 2472062.7 2969440.5 5595810 4641095 4221337.9 1192825.2 2108904.6 4396862.3 5748932.3 5673436.7 7413777.3 10030903.3 7618927 7819902.6 3019747 4575300.2 0 4473824 4504142.8 3909904.4 3253699 3242755.2 4446054.8 1596946.5 2932458.9 4983241.8 3910499.4 1797801.7 1032865.2 4240682.8 4215066 2474389.3 4436604.6 2954954.4 8004753.5 9533189.7 4578228.3 0 4542424.9 5216488.7 3429174.1 3449118.8 4415218.5 4022063.3 3626426.2 2725351.5 3606111.6 3308078.5 4801762.9 3463233.8 3028980.7 4187178.7 2388796.5 4275271.6 4893399.2 3980625.1 6686688.9 5910388.9 4902140.6 284.1772_123.9 C02691;C09052;C09897;C12150 Heteropyrithiamine;1-(4-Amino-2-methylpyrimidin-5-yl)methylpyridinium;Borreline;Selagine;Stigmatellin Y M+2ACN+H;M+NH4;M+ACN+H;M+2ACN+2H Multiple NA;NA;NA;NA 284.1772 123.9 4;4;4;4 284.1855_17 749747.9 2138378.3 4122407.9 522248.8 480879.2 7299394.6 11095040.1 328578.9 9949177.8 11423460.2 350283.3 4560776 2624569.4 347491.4 354617.6 2735613.2 347464.8 665778.1 2675304.5 9546237.8 7110147.5 323024.5 7230224.4 395881.5 5496150.3 631500.1 422828.5 1895898.1 2864023.7 1232100.6 490522 301735.6 32075710.8 6063009.4 488845.8 27722075.7 2196080 2374690.4 524141.7 3186379.4 10970696 5047651.3 9396991.9 9967911.5 14942126.7 9526903 2040130.1 789880.8 485187 292505.1 3756981.2 1403870.7 1109386.5 1065175.9 4470132.9 1961647.6 1022718.7 1054261.7 7005707.6 3436573.3 3706250.6 923068.7 869527.9 6228583.3 5409368.4 13416000 949805 6002712.4 14213246.1 7414250.7 946083.9 945722.7 5746369.2 23844430.7 1136208.1 1057680.6 1959822.8 5489156.8 1826537.9 1026247.8 1046226.8 4373150.7 2272427.7 1066690.1 5347195.8 1721515.5 8107071 1094878 5105978.2 9713132.4 1019394.7 2335824.5 1037729.6 44077036.5 1098477.8 2649100.4 6950860.5 1056468 1069127.1 2749903 0 0 0 2765680.2 14751025 17745455.9 12532891.8 146242.5 980939.7 2636031.9 13961807.2 333016.3 4508260.8 2962502.4 17577307.8 0 451918.2 0 0 3490965.5 0 5749436.3 0 0 259168.2 11151152.9 0 0 9552646.3 6514652.9 0 11152130.7 12433185.8 0 134810.8 24947863 8692844.7 0 3443949.5 4025005.2 18384973.6 1372508.9 2740126.7 996705.8 16727394.9 16556383.4 0 0 0 716127.6 726684.2 808556.1 12595690.2 725886.6 20030556.2 1632654.6 817447.5 7037624.4 5953532.4 785992.8 871266.1 5930316.2 748310.6 5327643.8 1702865.7 42810573.4 16506852.1 8154199.5 724981.8 1681718.9 4798145.1 782525.5 14763842.5 2009459.2 762532.4 738220.6 2959939.1 768199.2 1600665.3 3023167.4 2637603.4 16210058.4 10073489.7 793252.5 3414953.1 2554694.1 9162908.9 742094.1 1757184.5 2390707.9 4385794.4 2670115.4 11274989.7 3939048.9 6549057.7 1694452 827540.4 797006.4 2367400.2 0 0 0 1234287.2 8288238.6 8998048.3 482947.7 7457933.2 6215509.7 10548309 12826042.4 1525585.5 10849584.1 7350278.6 536298.6 7394722.9 7433454.8 7161281.9 18743591 420685.3 14243093.4 0 3879404.4 0 0 15922129.2 27723425.6 0 8357445.6 1388251.2 885722.4 15295407 0 0 267360.4 0 10984019 15043875.1 0 22227036.8 2099272.4 0 0 0 0 0 2279123 0 284.1855_17 C10263;C10403 Amabiline;Butanoic acid 23-dihydroxy-2-(1-methylethyl)- (2357a-tetrahydro-1H-pyrrolidizin-7-yl)methyl ester;Supinine;Butanoic acid 23-dihydroxy-2-(1-methylethyl)- (2357a-tetrahydro-1H-pyrrolizin-7-yl)methyl ester (7aS-(7(2R3S)7aR))- M+H;M+H Multiple NA;NA 284.1855 17 3;3 284.2374_23.9 0 0 0 0 901225.8 0 0 9070543.7 6919434.4 0 0 0 125602.1 803766 0 8518980.8 494233.7 6445298 16007637.2 78461.8 11415426.4 0 0 0 5548940.9 0 0 0 0 4277194.6 9521408.7 13501188.7 13701833.4 0 1035719.9 0 4612767.9 0 0 1639461.9 11805191.6 2964953.4 520628.9 11984749.5 76329.5 0 34875350.9 217486.7 0 0 0 0 0 0 26250605.8 6488385.3 0 1230.5 0 0 7282638.5 0 0 0 0 11060042.5 360010.5 0 5175637.8 0 3332486.4 0 1975698.6 8156709.2 0 0 0 377218.7 1597119.5 245012.8 0 11758216.8 3817128.7 0 1157128.6 0 15291637.4 0 0 9583454 0 8980276.7 0 0 653709.1 1449133.5 0 0 0 0 0 0 0 1512618.2 7242656.2 0 0 0 7768010.4 0 0 24824143.1 8187099 13053041.9 0 0 12654484.1 0 173974.9 11802657.7 0 775264.3 0 0 11407966.9 7270067 3600183.3 0 0 0 0 0 13379411.2 19780895 0 0 0 0 16989331.8 20223182.1 0 6062710.7 0 0 0 7733813.3 0 0 0 0 0 0 9039963.8 0 0 16023340.5 25667772.2 8032213.4 989687.7 357604.1 580399.2 5260226.8 0 29031555.9 0 926841.5 4514356.8 326159.3 0 12766403.9 0 0 0 0 0 4849968.6 1900193.1 0 949453.2 0 11747239.4 0 1089267.6 0 0 4283993.5 0 3374509.6 0 15332864.1 939972.7 11932074.8 609955.6 0 11317636.3 0 0 0 0 0 0 0 6016370.2 0 0 0 2240592.2 0 0 0 13144180.3 0 12974697.4 13016837 30011188.7 0 1001932.1 0 938863.8 0 4072693.6 3912400 0 0 2463245.4 777364.8 0 4546209.8 0 7974544.9 965828 16160294.1 0 1963305.5 0 4824558.6 1015453.8 0 2559509.3 748160.6 1969118.2 3618956.3 2332102.4 0 0 0 0 284.2374_23.9 C07171;C08454 Trihexyphenidyl;(EEE)-N-(2-Methylpropyl)hexadeca-268-trien-10-ynamide;(2E6E8E)-N-Isobutyl-268-hexadecatriene-10-yneamide M+H-H2O;M+H-H2O Multiple InChIKey=HWHLPVGTWGOCJO-UHFFFAOYSA-N;NA 284.2374 23.9 4;4 284.2665_23.6 2754210.3 618607.2 536522.2 560116.3 3893701.9 2769349.9 622025.8 1880582.7 4241006 9007343.2 5466630.5 1880034.4 3136025.7 894024.9 2814911.8 2740724.5 2239142.3 4728912.3 4527036.1 6749312.8 9817403.8 3414918.9 1149311.8 2351245.1 2256555.5 670939.7 623839.5 3679375.9 4242804.2 4283393.6 5846761.3 3027869.4 5464482.5 6194225.1 1188102.5 2981505.5 3858318.7 3393550.9 1684416 4518819.7 779491 4035218.6 6678224.5 4712939 5360821.9 1705212.3 4827098.5 2099843.5 753952.7 682430.7 994025.7 594106.2 181901.5 242723.6 3443081.1 2465557.3 5337505.7 5544634.2 2634769.4 5731330.1 3239722.3 7040134.2 1879469.2 2690598 4291015.1 5482390.1 1216550 2201961.3 5041482.3 5594866.7 7027551.8 6626741.2 1459991.5 3970721.7 390362.9 339071.6 732411.9 2292615.9 4287889 6167636.1 3259972.3 3728278.1 3747553.3 3341638.7 1670596.5 875944.8 3012716.6 1467443.1 3829064.8 4461747.4 1609198.6 3055419.2 2537877.5 2380512.4 3491797.5 4024464.3 6795256.2 470293.3 211291.9 403109.8 1411639.9 363048.2 459503 1306921.8 8075208.8 3001684.3 3976944.7 4333047.2 6679371.3 6774745.2 1486292.2 4380337.7 3481290.7 3320247.8 6920090.2 1766237.8 5117563 2438661 4475550.7 4415536.2 741235.2 5068021.3 5306997.5 595033.1 4568988.8 5680168.8 2016899.6 3676434.1 3031212.8 3100225.1 1191358.1 9949679.7 4428543.5 5193738.9 2977709.3 2699859.5 2350922.4 1988687.2 3302757.6 5557106.5 1369466.1 4576780.3 820883.6 591401 2671099.5 3655337.5 627211.3 513210 918420.7 1277331.3 1102488.3 1152017 1491173.5 1202550 2161379.4 13905030.4 3610874.5 2804186.6 2378261.4 5316890.4 2367154 2304697.5 2502924 5383590.9 2911753.4 4549730.5 3937518.1 3721706.2 5342712.3 2829234 3788490.2 1658364.6 2058850.8 957114.3 944733.8 1663404 6516411.7 2328423.7 5861476.8 3001225.8 6088553.2 1818722 3020926.6 5152417.4 4818314.3 2854746.3 1968376.4 2749985.3 2276193 4653497.4 1039434 2603581.7 3921008.8 4870816.7 5539390 2313722.3 1150364.2 1163672.8 1060034.9 310631.8 553484.4 251510.1 4136857.4 6141728.1 2996811.4 3824645.1 4342990.5 2752184.3 1214347.6 4370130.2 3983194 6938016 3798340.7 1699037.1 3920673.2 2858382 9622916.7 3912827.5 3299309.6 4394492.1 7063327.9 4374363.7 320448 365205.1 5391945.4 4079777.9 2174720.8 1819902 5192399.5 1819017.4 6022869.8 4290109.8 1949674.1 4092969.5 651369 3431011.7 803885 4368628.2 3651081 5404696.5 672681.1 5672655.6 2003622.9 176528.7 133706.9 635406.1 3153143 284.2665_23.6 - - - - - 284.2665 23.6 4 284.2666_220.9 1163226.1 0 822211.9 1775986.5 1764610.9 1446647 1289848.6 1022575 747524.8 1555688.6 2005059.4 2102115.8 756217.2 1017043.8 2316718.2 809751.7 1166371.6 1297633.1 1489878.4 1755505.8 1430907.9 2887192.9 893852.1 1671863.5 1070734.6 1206194.6 2066695.3 1730067.6 1204188.6 1431286.8 1669605.1 1743467.3 2108199.1 2104406.2 2042368.5 725297.5 2066531.2 1758137.4 1016231.9 848326.4 1031025.9 1357512.4 1404893.4 581939.6 1908415.7 2213618 1889363.4 1443377.6 1781601.7 1746231 947231.8 0 2135357.2 985633.4 1712547.7 1400084.2 967514.7 1625476.4 1354629.1 1516786.9 1695783.2 1191671.7 1133907.7 1955320.8 1766654 1515594.1 858024.4 658649.2 794039.2 1769644.2 1394677.6 1357136.3 1872216.3 1921681.5 2448522.3 1784361.1 1793880.3 1125273.7 2011053 1582025.4 2385608.4 2332091.9 987247.4 1263137.2 635243.3 802523.3 1837451.4 1728927.2 788155.7 549239.1 1516481.8 2203884.6 1462118.2 1339842.5 1324457.4 2120373.2 1305258 514639.1 1110773.9 2055267.2 0 684611.3 1643614.4 864954 1650292 1143505.4 879547.4 1096206 2296697 953132.3 1756047.4 1822437.1 1869495.6 928682.5 1147956.1 1656410.1 842969 1829797.9 1652433.6 1411689.7 910669.8 1454684.6 2627570.8 2115334.5 1451264.6 1122606.7 1678754.1 1401960.5 2599818.6 1484542.8 1185002.2 1233113.8 1538144.5 1675268.8 2202431.9 1931527 1046058.3 2870754.5 1331889.3 1673638 625532.8 1726121.5 1556846.7 1251766.2 936981.3 1877104.2 1876512.8 2217220.1 1459762.4 1865983.4 1784769.6 1664496 580020.4 1056036.8 1222578.2 1490034.2 1804582 1019809.3 2019277.4 1540390.4 1168198.5 565248.9 773234.7 2071682 2129070.9 1463744.2 1710558.4 1803692 2000760.9 1158435.9 819735 1864420.6 1799460.3 1701480.9 1153164.5 1788028.8 1884667.2 1103523.7 2410791.6 1874879.5 1768070.4 1362001.4 925958.6 2529249.1 2061928.9 2038367.1 975843.2 559637.7 1068046.2 2175368.8 2011549.8 846541.7 1494974.3 1324279.6 606689.4 1918290.3 1066289.4 1524309.9 2436157.7 2050317.1 1776615.3 2429551 655876.6 895525.1 1037321.2 2083522.5 1160794.3 1026269.2 1039446.8 1074067.1 897846.9 1354582.8 1397016 1768204.6 713835.3 1929305 1732427.9 1596676.1 1597679.5 1815867.5 2255809.7 2324492.3 2399215.4 1056919.9 1759480.8 1555712.4 2344394.3 900631.3 1323123 2036264.2 1246507.2 1063568.1 2610853.8 1086254.7 2157169.8 1870618.8 1032205.8 1487386.9 997989 1054045.1 1027999.5 1837643.1 1326152.6 1548786.7 1756717.1 1920282.4 893541.6 284.2666_220.9 - - - - - 284.2666 220.9 4 284.2949_22.4 23036475 62718214.3 0 0 3156625.1 1691906.5 0 7312593.6 1977892.8 0 0 0 938139.5 8103536.8 130467.6 2189630 206157.9 13309129.5 21057741.7 16769.7 7425414.9 0 0 1580932.6 4735988.4 0 0 0 0 3988589.9 8948763.1 18404441.8 15109853.6 1690068.6 2741729.8 0 7305274.3 1752658.1 0 6050710 6953442.3 9699541.7 1027974 6244595.9 0 0 9243776.6 1082126.1 0 0 77010000.4 65507817.5 0 0 5764783.1 9184877.5 5555450.6 467696.4 7380031 1234893.3 12971861.7 4136468.7 16246.7 1448314.7 3182680.1 4326304.2 738283.7 809524.7 11365791.6 1959573.9 1571311.2 3478400.7 2224702.7 1349884.8 0 44146.4 966463.2 940905.2 4813442.9 4336530 6270859.1 6010478 2947922.5 0 0 261641 11448052.4 0 1049781.2 4587326.6 8556073.4 8276522.7 1355592.1 0 0 628202.8 633465.3 0 0 77439581.5 112374459.7 2252363.8 2259979 3607879.2 5250318.9 2465625.2 2611440.7 4076210.1 6660526.3 3155700 2582715 6703435.3 4736302.4 4315539.1 2515750.5 2071313.6 5932601.5 3711010.1 3305015 3819954.1 3248640.4 3730524.5 2906884.7 2154013.3 6008307.2 8293151.2 3859309.4 2481742.4 2358282.9 2770733.2 3706921.2 3015325.6 8029916.4 6344327.1 3686099.4 3542231.1 2709406.3 2486456.4 7498534.3 5398537.1 2267899.4 6506337.9 2624128.6 2515654.2 2275735.8 4358262.7 3170535.1 3388657.1 31034290.6 64940717.9 2218766.8 4648316 4273463.4 1628796.8 123194 12824021.7 6361078.8 4650903.4 1463917.2 1629903 1594444.9 2197886.7 0 9231868.6 80764.7 755565.4 3922147.3 1249109.1 0 5406836.5 998906.4 2083010.7 500713.8 49891.2 0 2824913 2765419.1 1851877.9 4816237.2 3093096.2 13051850.3 89673.5 1389148.6 122126.8 6098.7 3640142.3 600463.6 7792978 188961.7 6341519.9 1185662.9 5321113.6 3759466 588337 10902162.2 761238.2 4373039 4190681.3 83627591.6 70044196.4 13724.3 378291.9 300232.3 1708359.4 1334010.6 648950.3 3487102.8 189978.7 573916.6 0 9944517.1 229737.7 5237120.1 4593805.6 8899783.7 1649858.2 298778.6 2615437.9 2097024.7 569667 6843736.1 6008287.3 0 230448.7 3653178.8 1927918.4 382435.9 1874354.4 759074.3 3504142.4 2240033.4 16739656.9 1981156.4 3362663.6 5525682 6683339.6 1252433.8 1069590.1 1586743.7 767243.3 2362970.3 4355993.3 1406643.4 199290.3 67329.9 77457492.6 20284492.4 284.2949_22.4 C00823 Octadecanamide;Stearamide;Stearic acid amide M+H Unique InChIKey=BXWNKGSJHAJOGX-UHFFFAOYSA-N 284.2949 22.4 1 284.3314_22.8 1408845.7 23958117.2 6942628.9 6742468.1 3898187.8 5352308.2 92369.3 873751.7 0 895942.9 2902306 387705.5 0 10300580.3 22509.8 0 0 174175.2 2455 0 2623180.1 0 1886313.1 10547217.8 1667727.5 2819704.8 5038634.2 0 0 0 1428326.5 0 0 0 524008.2 264303 358421 0 175352.7 0 1436082 322985.7 0 451998.3 90213.7 6792844.2 0 3685833.8 1446113.2 2544258.5 4012102.4 0 2407478.5 2958366.3 9290778.2 0 840082.9 1675562.1 0 0 1119012.2 331347.5 0 18020593 0 0 0 0 0 482656.9 2991478.4 0 0 1936450.6 27913108.7 24192707 157380.8 0 0 7063372.4 0 215485.4 1289372.6 4324396.2 0 0 0 0 0 0 0 0 0 0 0 0 12514993.4 3746009.7 2151052.5 3476593.6 0 5750946.7 9316897.1 679487.9 6725809.4 629901.8 697519.9 859996.3 218298.4 576445 398354.1 267462.6 216654.5 777581.8 399979.2 436972.6 2356172.5 402532.9 1779219.1 273842.4 1416795.4 485306.8 423514.7 4322780.6 8211388.6 784820 1083328.5 374920.5 713171.1 235754.5 1361983.9 864288 4581090.8 1419745.2 4885371.5 13110690.5 1282098.3 618143.4 759851 561106.1 612539 1375773.9 2831903.3 2929988.7 1462112.9 601769 1239657.9 1565795.9 1998623.3 1245854.2 1373512.2 1531881.8 1202968.6 1111511.1 946188.9 68716728.7 818135.6 674660.3 650983.8 990689.9 1539919.4 524021.5 521323.5 3097246.4 681845.6 821201 619384.8 532905.3 1955756.3 1656148.6 1893726.6 843257.6 617698.3 2893991.8 3903998.6 755096.7 9932876.6 1725493.7 976218.3 2166302.2 1238773 2228965.9 702967.1 645831.7 616281.1 797112.7 647908.5 749084.2 517327.4 800545.2 1582965.2 7800731.9 994227.2 686534.1 1225587.3 2328289.8 1571605 1302107.8 1148952 20588814.5 1180520.3 948095.4 892798.3 2449350.3 1734974.5 1030455.8 2846738.1 2297713.3 637836.4 754596 2069403.4 519973 543991.6 4740722.9 616351 1410209.6 396445.5 511733.8 2631538.9 550540 310923.5 666485.1 3152210.2 3011030.9 902553.8 753264.9 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2230157.5 4217974.3 2379510.3 3161040.9 2272036 4780392.5 10354908.7 3052772.2 2468988.3 2035269.7 2607505.2 6436677.7 3110842.3 4216783.5 0 5463017.1 2771498.9 2766564.8 2489278.2 6346457.3 5307949.2 9523363.1 2179257.5 0 1703544 0 1918427.5 6213698 2042849.3 3149072.8 3576900.9 1643766.5 7835321.3 6161222.4 10883151.6 3240012.5 284.8129_52.2 - - - - - 284.8129 52.2 4 284.8204_56.6 0 5591159.6 9501516.3 10578258.8 1542887.6 1482979.6 1698572.6 2197960.7 1914097.1 3149301 2109063.4 0 1020528.2 1444543.1 2309241.1 3200645.5 1470681.2 0 2097678.1 2828656.3 2170205 1468262.2 0 2818887.1 2754320.9 10071292.4 10015464.6 4134582.4 1787240.3 2452565.3 2942527.7 3511449.3 1692276.6 1240506.2 3011977.8 2708125.7 1272456.1 2807062.3 1546189.3 1317104.8 1713860.6 1629746.5 3864432.9 1425657.4 932070.8 1681617 1405797.2 1765113.5 7888319.5 9380289 5107761.3 6395770 11150609.2 10868688.8 1121845.3 2651180.3 1259043.4 2557000.9 2800341.5 1494660.9 1721051.2 0 3145453.2 1585635.7 3747977.8 3667426.6 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1468852 3473113.2 1652790.4 1605786.8 1319519 1248111 10269332.8 4736733 1553041.1 2482232.1 2717106.3 1747069.5 1927374 3275983.3 1322506.7 1349079.5 1272330.4 1406408.4 1709214.4 3204763.3 1115284.5 1697233 2776327 1930331.4 2336023.4 1768633.7 1993821.9 1479323.2 2308609.8 8414393.6 10002764.2 5870916.8 6098812.9 11877826.1 8984710.6 1460405 4007294.4 1318124.6 1313134.5 1700674 1464914.6 5117234.4 1571473.2 2395832.7 1559653.4 3118975.2 1177999.9 1841716.2 1344587.6 5031052.2 1830971 2780512.2 1532323.2 2238644.8 2914681 8009423.2 10005351.2 1336771.5 1676735.9 1685023.8 1397225.3 1205192.7 1823592.4 1559974.4 6227752.4 1659166.6 1693122.4 0 1549854.2 2244982 1796914 1666699.2 1740176.3 1754448.1 2953517.4 1477771.4 4587113.1 7133347.3 5810160.9 1525215.2 284.8204_56.6 - - - - - 284.8204 56.6 4 284.8949_146.5 0 0 0 0 2058914.2 2291591.5 0 0 0 1699128.6 0 0 1216176.4 1718465.8 0 0 2600654.7 0 1112899.6 1157125.3 1339478 1988389.3 2173421.1 0 0 0 0 0 0 4140817.5 1092532.5 3337135.9 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699095.9 2002172.7 1777174.1 2254740 2505099.9 2277176.2 1822703 1883565.8 0 1742104.6 1719390.4 757868.6 1859252 0 0 0 0 0 0 0 3925221.1 3270870 3170022.5 2226331.6 3727351.7 1531864.4 3355926.9 1739076.8 1399768.1 1136571.2 0 0 2275551.6 0 0 2141936.8 0 1210864.7 0 0 0 2469651.8 1216245.1 1908824.8 2866735.9 0 2658692.9 1929018.3 0 2264717.4 1083082.9 897449.6 0 2193075.8 307991.9 3104306 1644123.9 2023796.7 3022058.5 2202847.3 3096101.1 1974327.4 0 0 0 0 0 0 0 0 0 409643.8 0 1159530.9 0 0 0 1169082.8 1166339.1 0 0 0 2969933.8 0 1853901.6 0 1201315.5 0 2149738.5 2035100.4 0 0 0 0 3649033 2422799.5 2775106.9 0 2129427.3 1233754.9 1709795.1 0 2016014.9 2405166.2 1712965.7 2493407.4 0 964693 3312595 0 2400972.8 3499793.5 2987051.3 0 0 0 0 0 0 2269441.1 2171201.8 3019586.1 2306825.6 3169088.1 1431164.2 3045751.3 0 2322825.2 2190062.6 0 3525283.9 2734863.3 4189295.8 2012987 2214061.7 0 1768946.2 2879743.6 2808655.6 0 0 919374.3 1485885.3 0 1844060 0 0 1941815.2 0 900066.5 0 2110721.2 2678991.2 979963.5 3044249.3 0 0 2364488.5 1932162.1 1788505.6 0 0 0 0 284.9945_205.9 - - - - - 284.9945 205.9 4 284.9986_55.5 177585.3 469382.2 521134 619863 0 0 0 920352.9 1000440.6 1042460.7 0 0 167574.8 0 66711.4 297530.2 0 0 0 0 0 403855.5 0 0 0 303905.4 0 0 0 0 0 195305.9 517248.6 0 0 356571.3 3018076.9 0 0 504041.4 369113.6 0 664684.6 337433.6 0 943067.6 0 0 223670.2 652186.7 693766.9 503019 69803.7 0 86819.6 0 0 0 0 0 560538.6 72525.8 0 844966.7 0 0 0 0 528131.1 0 276236.4 1011135.2 494808.4 0 0 30136.5 0 0 0 0 616115.4 0 0 915806.7 0 365912.4 385545.4 0 751204.1 0 1958226.7 0 42823.2 2064607 0 683081.6 0 348035.8 0 651992.7 0 356398.7 0 0 0 0 0 0 0 2781294.4 2687503.2 880478.1 0 0 0 0 0 0 0 0 0 0 430117.3 462174.8 0 0 0 0 386700.9 0 0 382209.4 0 0 0 521792.9 0 0 0 0 0 0 0 0 0 599476.8 0 718025.2 406612.6 123095.4 249035.2 5365.8 0 482031.2 0 0 159688.7 0 0 0 0 0 0 0 113465.9 0 0 0 0 0 0 346749.3 0 116068.3 0 489425.6 453334.7 0 0 1280316.5 0 0 1213836.6 1737613.5 0 0 0 0 0 409342.9 0 0 1789244 0 0 0 333592.8 0 285533.1 372653.2 0 0 158875.5 0 254343.8 0 0 0 0 0 0 0 1748171.6 0 714192.7 0 0 0 0 0 0 0 0 351783 484946.3 5913.3 0 0 263816.4 1019264.2 0 0 0 0 0 0 1964904.7 0 0 0 567189.2 1070055.8 0 353789.5 0 0 0 284.9986_55.5 C06638;C15392 1-Chloro-22-bis(4-chlorophenyl)ethane;DDMS;1-Chloro-4-(22-dichloro-1-phenylethyl)benzene;11-Dichloro-2-(p-chlorophenyl)-2-phenylethane M+H;M+H Multiple NA;NA 284.9986 55.5 3;3 285.0035_56.6 36429208.6 29695414.1 30483220.3 34211702.9 29206025.7 27323878.3 32525358.2 26525429 30354813.1 27908629.9 23165675.8 18434758.6 33392038.5 22286845.6 25212922.7 21366110.9 21307264.7 35651665.7 25820300 31316691.9 33051663.6 18596267.8 29377256.6 18175856.3 40751680.7 28358720.6 27113681.6 31983684 26559579.7 22844892.2 36348735 23622570.1 26235598.6 28812959 25487358.1 27065093.4 35407609.9 32224634.9 29942665.5 29760148.2 31206724 25580463.2 27773148.9 36958794 34951168.4 27995554.2 40705216.2 40710971.4 30455345.1 27011502.5 36053613 20631860.8 26241033 26685315.4 10745841.1 25097472.3 31222462 26438092 27375946 27474377.9 35997496.9 30122107.5 27306848 29754133.9 35253246.3 32506373.3 31647070.9 31888436.4 30638363 42023405.3 18538430.4 34353219 29076655.3 35283991.7 27053457.8 28655249.5 27303421 22221010.3 37315590.2 34053521.6 24446162.6 29789968.6 29365658.6 18613504.5 28060774.4 24786919.2 28958463.3 36337142.9 31166916.1 33691440.7 32081195.2 31534838.2 41556086.6 30135702.5 28493275 34512349.9 34463775.1 28703114.7 30376652.8 27359154.7 27987114 27420162.6 26492830.2 30925688.4 33360070.3 32317919.2 30136730.7 38436902.9 27273595.4 32796176 31853687.3 30434447.4 29072707.3 36773798.8 19964594.2 40110623.2 28137828.1 32034168 23664514.6 25990029.2 32465800.1 39495627.9 21047130.7 27073657.1 34199507.4 34834792.8 41164397.3 30475664.3 22615206.8 33222250.8 25549999.8 26621323.7 19298941.9 35375492.8 28568906 23774000.3 23303588.9 40652889.6 26538278.9 35712824.3 25726960.9 28211922.5 31317497.5 22445246.5 19837786.7 31804002.2 31516842 29877655.6 30826994.7 28560273.1 29131869.1 21790451.6 24974927.7 28433350.6 23990996.7 23634633.7 31388187.6 30317607 37468685.4 33670530.4 24375386.4 33295598.9 12533581.7 28199097.9 20171582.9 34035972.2 33439693.6 29261499.5 19648240.5 28624965 26986517.2 34023643.6 34541148.6 28001281.5 25888578.7 28307560 22761193.9 31962820.6 33722681.7 32863851 31665083.4 34148765.1 25030801.3 33979441.8 18854806.7 31030308.3 34542317 33603664.8 35796628.1 22630807.7 39012973.5 23251449.5 33508849.8 33965416.9 38198512.7 24648686.3 36781765.1 35104296.9 27884785.1 29811393.4 30098177.7 28737892.3 32793459 13514068.3 38635016.9 28560184.2 31837143.7 31589117.1 31277073 28956603.1 32385551.9 32431089.8 22357300.1 31693483.4 30500295.4 40016353.9 32526551.8 33451615.9 32936709.4 34634558.1 32218325.4 33362833 31041413.7 29994320.8 26142645.1 28420837.1 6636558.8 27580027.9 22788535.6 25124101.8 32600806.2 33725471.8 29760635.8 25734729.4 0 40684199.1 26604689.9 26549236.2 27686290.4 24710448 28537196.3 28633599.5 31826697.6 29257557 28923312.3 30733362.3 28301067.1 285.0035_56.6 C10788 Ellagic acid M+H-H2O Unique InChIKey=AFSDNFLWKVMVRB-UHFFFAOYSA-N 285.0035 56.6 4 285.0414_204.5 0 0 0 0 0 887696.6 0 0 0 0 0 825757.2 0 781002.2 0 0 0 0 413969 0 0 2255017 0 0 0 0 0 0 2503411 775130.8 410126.5 0 0 0 0 0 0 0 0 0 0 476008.5 0 1019892.8 0 0 0 0 0 0 0 2501932.4 3158704.1 5174313.3 0 1100536.8 0 565127.3 395293.2 0 1115362.5 1736046.6 1230627.5 205739.8 374832.9 595507.9 272574.8 0 619389.7 567181.7 0 477140.1 0 0 3129901.1 3394579.7 0 609703.6 0 0 0 0 0 205063.9 507881.1 0 0 0 311046.7 570666.9 0 0 0 0 429985.7 0 0 0 585739.7 5553377.8 3002308.7 982412 1930356.3 0 0 0 0 0 256292.5 480160.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 447864 0 0 0 0 221751.4 0 0 0 0 0 1338450.1 0 0 633957.8 0 0 1453367.2 4552449.6 2176240.2 2251650.4 626149.8 0 0 0 180969.6 0 0 0 0 0 0 94335.3 0 0 0 2957221.6 0 0 0 0 0 0 0 0 0 0 0 0 658473.7 0 0 1245935.2 0 0 0 0 0 0 0 0 1354124.5 0 0 0 0 680907.9 0 0 605198.3 1396403.3 2255042.4 1279311.9 0 0 0 0 0 0 0 0 0 0 1598789.2 0 0 0 0 0 0 0 0 0 462317.7 4212346.8 0 0 0 0 0 0 0 0 784070.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.0414_204.5 C10401 Rhein M+H Unique InChIKey=FCDLCPWAQCPTKC-UHFFFAOYSA-N 285.0414 204.5 3 285.0416_97.5 0 0 0 0 0 2143936 0 0 0 0 0 1515982.3 0 1701565.6 0 0 0 0 150317.6 0 0 2726472.5 0 0 0 0 0 0 1641877.2 2165433.7 311188 0 0 0 0 0 40217.5 0 0 0 0 1076042.4 0 2337119.4 0 0 0 0 0 0 0 4187072 2043391.4 2933858.7 0 1654664.4 0 304218.7 1585558.4 0 1945378.9 1161742.1 1364302.1 0 0 223581.4 0 0 0 205014.6 0 0 0 0 2532637.5 2448496.9 0 1174978.8 0 0 0 2006005.5 0 0 740526.2 0 0 0 0 702637.1 0 0 0 0 199855 0 0 0 2534931.1 5969500.2 3362636.8 1553574 1684077.9 0 0 0 0 326344.8 0 2170802.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 681020.6 0 608200.1 0 0 0 0 89195.4 0 0 0 0 0 0 0 0 464521.8 0 0 3276186.4 2347294.4 4121220.6 1684171.6 1263634.5 0 0 0 1249629.8 0 0 0 0 0 0 816305.7 0 0 0 1375846.3 0 0 0 0 0 0 0 0 0 0 0 0 857753 0 272919.8 1729329.5 0 0 0 0 0 0 0 0 2867676.4 0 0 0 0 280861.9 0 0 2693047.4 1779886.1 1353167.2 1284928.6 0 829632.8 0 0 0 0 0 0 0 0 9300573.3 0 0 0 0 0 0 0 0 0 1404083.1 1608961.8 0 0 0 0 0 0 0 0 837894.1 0 0 0 894828.5 0 952080.1 0 0 0 0 0 0 0 0 285.0416_97.5 C10401 Rhein M+H Unique InChIKey=FCDLCPWAQCPTKC-UHFFFAOYSA-N 285.0416 97.5 3 285.1_43.8 27155677.3 26282319.6 17389011.8 5132079.2 10785434.6 821041.9 11456310.1 30600846.8 24331064.6 84858505.4 31321359.6 94248806.6 4359331.4 11452862.3 11341724.1 13773349.2 0 10103009.7 28715085.6 37709983.3 122742191.2 118991818 9981253.7 60421010.5 14487356.1 7033757.4 9205020.4 99094572.5 130822006.6 30370762.9 0 17189571.3 0 123108779.8 23276977.1 0 64558582.1 18969410.3 20875600.3 10181484.6 19548666 104199175.3 12104673.5 42963428.1 93417010.5 8118809 3782979.4 11458317.4 15786121.6 6801339.8 43947554.7 17765610.2 15354339.7 17543263.9 8834439.5 39569599.7 15150349.5 16354725.5 75626500.3 60297827.3 20182193.7 0 47262830.2 8665220.9 18499033.2 14345241.1 17777918.3 13686136.6 77302637.2 36042924.8 0 21010164.3 44454540.5 243216060.4 14624485.1 16817511.4 19806989.4 52026659.3 25869089.6 70256430.3 8549047 63482248.5 16111613.8 17339733.4 54362550.1 17538167.7 48774284.9 11817991.5 61769037.2 40692310.3 7615743.3 8535183.3 7355343.4 225626155.3 18793573.6 25491200.4 29167277.8 12313533.1 14931865.1 20828508.7 15275062.8 17206752.2 11577096.6 0 46844543.9 44713155.4 0 28409087.1 38240025.8 0 15279082.2 29081436.9 15237487.7 86565853.6 1796028.3 19220597.3 2428572.4 69967260.5 23442146.6 14433801.4 9205562.1 76020951.7 48186742.9 12487453.9 7604514.4 0 171175414.4 43575513.7 680214.8 0 172325624.7 128118043.5 52820504.2 39119755.4 165152172.7 47500569.9 2824199.3 0 7104183.8 35624098.9 12943199 20710046.9 10502548.5 37620399.5 1891462.4 0 15605693.5 16543898.2 20232653.1 50946647.4 18157825.3 8600053.7 45651365 0 2904018.9 0 37869418.7 2740480.2 8625272 63548314.7 53915541.7 86507917.5 0 9283211.7 0 35355789.4 45012.1 108146697.2 119547584 23595621.8 7617891.8 73890305 59716525.7 21531098.4 12198031.7 0 0 56339095.1 35821838.3 57079732.6 128479540.8 26414075.9 111662768.4 0 6180513.2 0 0 83317197.1 22146226.4 0 80818151.6 0 35226307.9 2661827.8 0 48014968.2 17954822.7 21514169.6 26787232.8 18444331.2 16254238.8 15128071.5 30624558 61137027.6 5457986.8 36106581.7 30016119.6 22554755.9 13498040 47893625.1 211843111.6 230591820.6 13117302.2 0 44590524.8 37417872.4 12213681.4 5693705.6 30834677.1 5372087.7 1363906.8 33616115.3 11064129.8 10838621.3 57397969.9 0 36841957.8 39483576.8 21478220.5 34112647.9 8667950.9 58018800 24080740.4 22377572.1 0 33105556.2 11169323.3 0 47746433.3 25123744.7 3843315.5 0 1421932.1 10550248 9593410.8 43627348.4 27548842.7 285.1_43.8 C07576 Psilocybin;Psilocybine M+H Unique NA 285.1 43.8 2 285.1306_20.5 15761817.5 13462623.4 18560460.2 3738826.4 3389723.9 0 6951442.2 7877020.8 7668273.7 58371561.9 0 31190241.3 0 0 0 9230157.8 0 0 23596259.4 0 80356735.9 79606489.2 5221551.7 42406282.3 7117977.6 0 11875736.5 7470728.8 125950651.9 0 0 0 0 122997113.2 0 0 45444107.8 7261496.4 0 4816079.4 5721908.1 1250214.7 0 49798046.4 32369828.7 7905313.5 2881859.8 0 11904740.7 3497275.5 0 1773132.3 8789412.6 0 3682481 11651225.4 6662329.2 7036840.5 5157414.7 31370964.5 5962157.8 1842579.6 34088036.7 2972651.5 1837294.9 1845734 1843661.7 1875096.5 45967479.1 26257673.5 1863843.6 1888040.7 33450754.9 201664049.4 5392362.2 8666993.8 7714085.2 38793954.9 17692869.4 38009726.1 1836167.5 51606750.1 9199532.4 1867709.8 41743865.7 1829473.9 36213096.9 1849187.1 46930090 1847091.9 4247788.7 1848883.4 4534743.7 142384477.9 1897777.9 6792117.5 0 3891413.4 8058248.3 0 0 12178730.4 11155239.7 0 44356654.1 30385103.1 0 15531553.3 39074302 0 0 0 1326084.3 89828169.6 0 8740457.5 0 41824389 6830234.7 7023559.6 479217 0 18992607 5720127.4 0 0 117231682.3 13879191 0 0 133432462.8 4899522.5 0 17888383.8 130255998.7 6768897.9 0 0 0 36614505.7 1994982.7 10871363.7 1334815.6 11704329 0 0 14484309 13670834.7 0 21610317.9 5263936.2 5106081.9 30101842.1 0 0 0 40318364.5 0 102464.3 63973685.4 6128564.4 60512954.3 0 0 0 16055146.2 0 36209925 84298837.9 0 0 53888844.4 5664217.2 12655882.2 2642346.5 6009541.2 0 17635971.2 10873587.2 0 764169.2 13070678.1 61896477.8 4241496.1 0 2583685.2 0 94007467.7 0 0 83665930.1 0 9236803.4 0 0 16643458.4 0 11683101.6 0 0 13733493.9 12935179 40179695.5 99013341 1678763.1 44272213.5 0 10932784 0 0 0 0 0 0 65828582.2 48378591.8 0 0 34660508.4 1304911.2 0 44549486.5 0 0 0 1526448.2 44312957.5 0 0 32767768.9 0 0 14543619.4 0 0 43753037.3 0 3045643.7 0 21890514.1 0 0 0 0 0 0 11873805.5 285.1306_20.5 C00837;C08779;C11608;C12839;C18668;C19537 Streptidine;Rutaevin;Nafenopin glucuronide;Piperazine phosphate;Formetanate;Dicarzol;Triethylene glycol diglycidyl ether;Etoglucid M+Na;M+2ACN+2H;M+2ACN+2H;M+2ACN+H;M+ACN+Na;M+Na Multiple NA;NA;NA;NA;NA;NA 285.1306 20.5 4;4;4;4;4;4 285.1862_21.2 0 0 0 0 0 1472385.7 0 0 1381526.6 3536721.9 0 0 884587.7 0 513430 0 0 840985.1 0 369812.5 0 1862364.3 841777.4 0 872641.2 0 0 0 2103163.2 865604.9 0 0 456773.4 0 745429.9 444619.4 0 439664.8 352780.7 313383.8 544539.6 1579210.6 1333580.7 587179.4 3691423.6 1584538.3 700439.1 381199.4 0 0 0 0 0 0 1469986.5 1849305.5 0 2236603.5 999730.2 687757.4 356659.8 0 488727.1 569190.9 0 0 0 1041405.9 849329.1 2380522.5 0 595423.8 1027697 0 0 1377485.1 1490172.7 2010213.3 0 378177.7 608767.5 783242.6 0 817387.6 1436892.9 175718.4 1844226.1 500473.5 636936 3952932.9 189952.6 430238.4 247348.3 0 0 459055.1 874350.7 0 0 402577.4 56744.1 133474.4 82998.7 1088313.9 1458584 2271974.3 285766.2 1051400.5 1870576.8 1373921.9 1638476.4 1805282.6 1685282.5 342606.5 909097.4 391772.2 406897.5 439787.4 3248952.1 2297700 570452 318470.7 697290.6 76324.5 1651508.4 1636147.6 1027395.1 468247 232923.1 1271932.4 1584098.4 422075.1 697492.8 1654307 918349.5 505194.4 879804.1 1475060.6 1619839.4 2076903.6 561550.2 2471761.4 0 226381.6 0 3698652.2 162983.7 207198.6 368879.5 372645.8 212167.8 59201.2 395230.6 487443.9 130847.9 316343.8 395379 306858.4 206213.4 630027.1 476211.4 518172.5 478186.2 1631462.4 1474434.5 0 1416927.4 1488621.6 598491.1 1459917.7 786015 2245791.4 1124662.2 335957.5 0 739792.8 379850.2 838544.8 2097993.7 1029574.1 1537563.2 3984583.3 1677860 2013178.9 914250.2 1757325.2 2283181.7 2053617.6 2947437.8 258830.9 592207.4 688793.2 623229.4 133494.1 2186510.9 942100.7 0 1632227.9 394121.9 251527.7 377274.2 284476.9 1687652.3 1012718.2 1320833.7 3675084.7 847778.1 854233.9 656014.7 1436191.6 364283.9 1391513.5 1942484.3 322218.5 702502.1 3106194.7 1756286.8 2521515.6 861948.5 3007690.2 1676345.8 205185.7 214975 0 425997.1 1192379.2 1551126.7 365581.2 639910.3 478552.3 1202766.8 325466.2 1198623.2 693769.9 549226.9 1911875.2 386694.2 2553380.2 550004.4 761224.5 499891.3 201561.4 1568060.6 296809.7 314628.9 610924.2 734883.2 285.1862_21.2 C14257;C15194;C15211;C15255;C15323;C15454;C20144 Methyltrienolone;Metribolone;17-beta-Hydroxy-17-methylestra-4911-trien-3-one;Androsta-49(11)-diene-317-dione;9(11)-Dehydroandrostenedione;44-Bis(4-hydroxyphenyl)heptane;1-Methylestra-135(10)6-tetraene-317beta-diol;3-Hydroxy-1-methylestra-135(10)-trien-17-one;1-Methylestrone;Hexestrol monomethyl ether;(RS)-4-1-Ethyl-2-(4-methoxyphenyl)butylphenol;Androsta-14-diene-317-dione M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA;InChIKey=LUJVUUWNAPIQQI-QAGGRKNESA-N 285.1862 21.2 3;3;3;3;3;3;3 285.2214_22.3 0 13033641.1 8215055.8 8063160 0 0 0 0 0 0 17882082.4 0 0 0 91128 0 0 21764.2 17696625.7 0 0 0 0 16426018.9 0 10272817 9259236.9 23906435.1 0 18535638.8 0 0 19420845.3 0 0 15774184.7 17078936.6 0 0 109662.2 0 271059.2 0 154929.5 0 494495.2 0 0 10764961.2 9233860.8 19987001.2 20305907 12657359.8 10995770.1 0 0 0 0 0 0 0 13235045.1 0 0 1140615.6 0 0 0 0 0 14164478.1 1778189.7 0 0 13505610 15470339.8 0 300904.9 0 0 9579639.5 0 0 0 0 0 0 0 0 1074916.7 0 15451559 4992149.8 0 0 0 1758656.1 14296254.9 12843673 23797232.3 14832283.1 11021102.5 10489492.8 1242034.7 1916235.3 0 0 1199274.6 0 0 0 0 1224092.5 1614389.6 23363681.5 1467781.7 19992736 24494264.6 967278.4 0 0 31774117.8 656897.6 10426702.5 906670.1 0 0 0 13029231.7 1184168.9 1068881.9 13129640.8 1071627.2 1232762.7 820007.3 9135935.4 1125249.7 638704.8 1752641.9 2115536.9 1083550 988190 841753.2 850746.8 0 4154584 6024134.7 7231508.8 21039872.5 20538842.1 11087385.8 10091276.7 3643682.3 18187580.1 1419805.1 1122041.2 2178213.1 963373.9 4154668.8 0 1186460.2 1259069.5 16056235.5 0 28476604.4 987245.9 1298549.5 1478536.4 19849963.7 969435.8 0 1704287.3 1268576.3 12813605.9 11647838.6 28490680.6 25358333.6 1125447.6 2075900.5 1050788.3 5527134.2 0 1613312 1351730.6 2903573.8 1333514 2274704.2 1880697.5 1420414.9 1220756.5 1628450.7 2475169.8 1488777.8 1926407.5 1939086.2 1266368.3 9152410.4 9561928.8 24226040.4 26223944.9 14431854.2 11897146.7 0 0 0 1265446.2 1907967.7 0 0 14529468.6 1717123 1198418.7 1908024.7 2158949.2 3576342.4 1363380.5 1147208.7 1919001.1 1624421.3 1135517.5 1300232 1746385 14490735.6 11007051.9 2173750.9 0 28001813.6 0 1682430 1545711.9 1312998 12802844 1709958 1611387 1544746.5 1589129.5 1495675.4 0 19213954.1 1286750.7 0 1187360.8 0 10470433.4 10819354.1 27310469.6 1237832 285.2214_22.3 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+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O Multiple NA;InChIKey=JAZBEHYOTPTENJ-JLNKQSITSA-N;InChIKey=GCKMFJBGXUYNAG-HLXURNFRSA-N;InChIKey=MXYATHGRPJZBNA-UHFFFAOYNA-N;NA;NA;NA;NA;NA;InChIKey=MLBYBBUZURKHAW-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 285.2214 22.3 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;2 285.2423_22.7 3201810.7 5886704 7203054.2 6823796.2 3590743.4 548410.7 0 4829772.9 2481791.6 857814.8 9350444.2 241968.9 1836481.4 373977.1 130486.7 2583205.5 1523004.9 2698832.3 3242187.5 2877779.6 2279041.1 421956 544454.6 939975.3 3514307.1 4276530.6 3525143.5 0 116448.7 1458009.6 2406382.9 3335535.7 2733318.7 0 494655.2 0 0 572479.9 2246626.5 2160424.6 3197213.5 794703.3 2622679.8 3990940.8 457970.7 1120230.7 7010376.3 2045794.6 6052543.7 9443362.5 0 0 7924590.5 0 4794455.2 2488866.8 1862997.3 514484.5 345890 1366513.6 3311768.1 3855088.4 705481.9 3335690.4 3555383 1963290.1 0 1572302.1 1840083 461481.5 3934333.1 2962384.2 707498.4 1005833.3 10605210.4 10355724.6 0 398888.9 2010080 1804107.2 0 2951310.9 1124942.8 1289628.6 1203007.9 1956663.8 2409799.4 1776632.8 1243006.6 2538628.7 1732928.1 6279452.4 2512182 348200.7 0 2616235.9 4086297.6 3293930.8 0 0 0 1135463.7 0 2073361.5 4480522.9 1105302.8 3050366.1 77882.8 3844119.5 273583.4 1893150.1 8045256.6 2816914.9 4405055.8 0 0 4201960.2 0 2459282.3 5563108 2634355.2 2977163.2 1708128.6 1808831.5 2448692 7023094.1 177779.6 683580.7 0 835129.2 1472392 0 4306149.9 6497607.3 3126314 943267.3 2424806.6 0 5632879 5873981.6 299670.2 2456583.6 3180102.2 0 2138283.4 6339697.9 0 0 0 0 0 0 2981886.4 0 154062.4 4502925.4 6866898 4813303.6 2894644.7 2949266.8 2354012.4 2619811.3 82962.8 8931059.7 0 136585.7 2161477.6 2117438.7 4904055 3881122.1 303625 173741.9 103964 7692533 5372282 0 3186400.3 1833180.9 896613.4 589100.4 6618063.3 244838 2194283.2 140972.8 2677138.6 3850508.4 97203.7 1637439.6 82620.3 4804285.3 1090261.1 4772255.6 2311681 2379863.4 4682211.2 626978.7 0 220795.5 0 0 0 0 857238.9 4105365.5 3667150.7 799423.5 1329339.2 1884322.2 118216.6 0 3168429 1542420.3 2964632.9 5589736.1 7604803.3 316614.3 1847847.5 208629.2 3202251.7 2824148.6 568107.5 1293450.1 0 11900339.1 2576865.9 3076702.5 643371.3 3747019.9 4803806.7 2171799.5 220810.9 2855041 1156039 3783106.2 1439760.2 2165740.2 248564.9 3031745.5 0 3185118.5 3420656.5 3644337.1 1543122.5 153931.1 0 0 3259149.2 285.2423_22.7 C13792;C13946;C14996 2-Methoxy-5Z-hexadecenoic acid;2-Methoxy-5Z-hexadecenoate;(5Z)-2-Methoxyhexadecenoic acid;2-Methoxy-6Z-hexadecenoic acid;2-Methoxy-6Z-hexadecenoate;(6Z)-2-Methoxyhexadecenoic acid;12-(23-Dihydroxycyclopentyl)-2-dodecanone M+H;M+H;M+H Multiple NA;NA;InChIKey=LSKONYYRONEBKA-UHFFFAOYSA-N 285.2423 22.7 3;3;3 285.2788_25.2 8144472.4 4232966.5 1724731.6 1614175.4 8586801.9 7508254.3 6771924.4 9129894 9351030 12797432.4 7129034.9 8598418.6 11402830.3 7139873.6 7218779.7 12187109.5 9920232.4 11132375.6 11720452.3 14671942 19801918.6 12499890.8 6695239.1 10175683.6 12483778.6 1013009.6 923259.3 10985312.4 11289946.5 7416632 12777238.8 9187514.2 10233614.5 16331912.7 6894087.4 8219615.4 13002684.7 11844730.4 8172139.2 11191311.2 6067604 11126611.1 12175498.6 12094360 11738747.7 8666738.5 13415622 6814753.2 822827.1 903474.1 5191291.4 4671668.5 0 2582868 9249500.6 9344968.9 12986908.4 12525120.2 4999699.9 9135229.1 9369097.6 9741819.4 7930510.8 9540104.5 9283638 14775189.9 5144205.6 10272990.3 9982375.8 15709786.6 10417189.3 13157721.4 9874856.9 12697736.6 759816.5 3389700 9267625.8 9182905.2 12924150.2 15186302 8569428.2 8572168.6 13243761.1 10735966.8 7816467.5 4981017.1 10330620.2 9347651.5 11024078.2 12092365.9 9433637.4 10765172.9 9548333.9 11624062.7 11652687.9 11955470.6 15015709.2 0 1789991.2 4080043.4 3634936.6 1169476.4 1873092.9 10884465.1 22450970.5 16859177 12454778.7 10378847.7 14374031.3 10595513.5 7354267 8476849.8 8189385.6 9773409.2 13594505.2 7869382.3 9642028.5 8638632.1 10579775.1 9992714.8 6460893 10408632.9 10282525 1456855.6 11815762.5 13043835.9 5044243.7 9190216.6 10520221.6 9399587.5 7277264.1 10366037.6 9502182.8 9691291 10062457.2 10236196.2 9376985.9 1433402.8 9313953.9 11094928.2 8393975.9 12212727.5 6964465.9 6726610.8 9306713.5 11022167.3 1347748.4 1305520.5 4883909 3098003.3 977758.8 764656.3 8833925.9 7103287.2 8345247.1 7388980.9 11934171.2 8846784.4 9931755.9 11943922.4 7805722.1 6854967.9 8570397.1 16091275.3 8646397.4 13578064.5 13254938.3 14030830.1 7264553.4 10850127.4 10668772.8 9144712.3 7798898.1 832198.9 2028661 7989999.2 13575706.7 12389236.2 17899932.7 8434160.4 8116886.4 7435692.2 10472951.6 12929155.5 12607047.2 11539726.4 10502246.1 9276811.7 8270673.4 11430110.7 7340073.1 10174664.1 10279643.6 13315171.7 16431196.5 9788922 1039169 1983799.6 3879306 4600180 893114.5 1475455.6 12578510.9 7642397.2 5958801.8 10826314.9 9970478.5 8934823 7474720.8 11675493.5 8591624.3 10092232.3 7351467.5 7062138.4 10878063.4 9779967.8 13037588.7 11452526 12494194 8570065.1 14179024.2 10347562.4 1307467.8 523575.5 9395551.7 11039884.2 10059870.1 10218064.6 14448443.2 10360800.1 15848259.5 10822955.4 9592720.2 11193557.6 1499612.4 10080824.2 7323204.4 10308192.8 11356337 13314673.7 9046100.9 13786412.1 11389267.7 265486.6 1062017.7 4774009.3 11312416.3 285.2788_25.2 C01530;C20356 Octadecanoic acid;Stearate;Stearic acid;Isooctadecanoic acid;Isostearic acid M+H;M+H Multiple InChIKey=QIQXTHQIDYTFRH-UHFFFAOYSA-N;NA 285.2788 25.2 2;2 285.2984_25.1 4426811.3 8582815 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1029063.3 1955832.9 0 0 0 0 0 0 0 0 0 0 312281.8 0 2169472 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10854318.7 7404686.7 0 0 0 0 0 0 0 0 1167173.5 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 9563739.2 23279809.1 0 0 0 0 0 0 0 1601186.7 0 0 0 963656.7 878233.3 0 0 0 0 0 0 0 0 0 0 0 1543652.5 0 0 0 0 0 0 1703773.9 0 0 935025.9 0 768109.8 1174047 936989.9 0 1225012.3 0 712436 0 0 0 0 5168383.8 9704520.5 0 0 0 0 0 1328350.8 0 209239.1 83527.9 0 0 0 0 0 0 0 0 0 0 128739.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 653417.6 0 286943.4 0 0 0 0 0 310512.6 0 0 0 0 12605411.8 9755157.9 0 0 0 0 0 0 0 0 0 0 585655.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1912750.1 0 0 0 0 0 0 0 0 0 0 0 0 0 11634011.9 2138914.4 285.2984_25.1 C13846 Octadecanamide;Stearamide;Stearic acid amide M_[+2] Unique InChIKey=LYRFLYHAGKPMFH-UHFFFAOYSA-N 285.2984 25.1 2 285.9025_62 1658749.6 0 0 0 3341456.3 4381456.7 4844924 1991849.3 4332482.6 7439618 3868753.9 2035480.9 4266759 4205505.9 2656038.9 4442910.4 2818346.9 5629840.3 4358063.8 5007463.7 3328264.7 2502193.4 4452254.3 3724348 4714018.9 0 0 1463508 3944110.5 6340114.9 2480467.4 5227107.4 3458847.4 2896935.1 7069178.8 2952314.5 2490818 3380947.7 2896423.1 4075796.4 3262940.9 3710384.5 3223770.9 4019487.2 3302548.1 3457111.6 3435172.8 3193928.4 0 0 0 0 0 0 3267933.4 5702399.2 3288134.1 3896976.8 5244374.3 4056404.1 5032749.3 4327321.8 5545894.1 2761919.4 4426838.3 5020210.5 5259688.6 3092300.7 5627528.7 4952141 3116314 2030313.7 1863443.9 5099280.1 0 0 3151250.3 2940558.1 3054969.3 5083563.9 3403549.9 5276118.4 7074760.1 3758004.7 4488468 3072887.4 3577527.9 3926097.2 3679351.4 1852781.1 3477758.6 2487313.1 1250936.5 6154324.8 3008819.7 2353545.7 3463994.4 0 0 0 0 0 0 4644234.1 6804882.9 4376549.6 3555193.9 4239208.4 3922946.6 6476958.8 4236819.3 3695370.9 3944758 2886273.9 5674972.3 4065869.1 3777940.5 1944258.1 3663285 3413958.8 2894601.8 2435560 4693865.8 0 4045314.2 3860476.2 6973158.2 3322769.8 2866195.5 3196495.7 3483548.3 3436593.1 3823159 3376449.8 3653023.1 3099665.2 2386019.5 0 3790573.5 1749365.3 2088310.4 4356989.5 2306820.5 2343054.2 2906268.2 7309383.4 0 0 0 0 0 0 5690743.2 2446174.9 5786325.4 4078978.2 3407557.9 2086394.3 6542735.6 5465681.6 5063061.9 4940586 2030696 2516275.1 6197705.1 4759667.6 3378906.2 3540488.4 2538759.3 3358756.8 2278753.5 3068646.4 3078368.3 0 0 3016657.7 3300885.2 4578414 3500269 5802051.8 4457770.1 1664356.6 3093218.6 3391877.3 4057235.4 2877421.2 3327224.3 1873546.9 2799786.8 4149289.3 2855551.6 2436913 3241683.9 5166227.6 4227827.9 3643543.6 0 0 0 0 0 0 4947103.2 6091901.7 2979060 4746940.9 6000179.3 3355660.8 3364194.8 2963425.5 3066342.9 5249492.9 5342381.5 3901363.8 3372664.4 4950096.6 2137928.3 4550402.8 2738262.2 3083581.9 4484832.4 5700197.7 0 0 3387452.9 4992659.3 3624008.3 4005538.6 2248045.8 5981061.8 4758086.7 2451776.8 2114262.4 2552398 0 2143631.4 2469304.9 3631286.1 2791959 3572267.8 3055669.5 4766956 3026836.7 0 0 0 1807955.6 285.9025_62 - - - - - 285.9025 62 4 285.9975_203.9 803983.6 0 0 0 3985814.9 566555.1 2081563.8 451267.7 1212880.9 683400.4 0 733246.2 1637320.9 1485940.6 848611.8 1127336.1 2547757.5 0 0 1975501.2 1850922.9 1689946.5 2494191.1 419076.9 2597408.5 0 0 690709 2142844.6 408464.7 0 1469198.2 0 689177.2 769916.8 0 0 906339.8 1053054.2 1165080.3 1614090.6 1524719 1037316.8 3453182.7 3617577.5 3261866.6 4233138.2 3596287.8 0 0 0 0 0 0 1864394.2 2988166.5 2898364 52930.1 3549973.6 83170.1 3173670.9 582043.6 2768477.2 1535314.1 2109477.2 561293.5 2891197.8 1732095.3 3176449 77027.3 582050.6 2311739.7 1501279 2850027.7 0 0 1121552.3 3637759.4 857777.5 3010898.4 825322.1 3574790.3 3560613 1596376.5 2749908.2 1278439.9 1750232.7 1313351 722960.1 806869.4 1296093 277524 1083108.8 1849786 564485.3 1310698.9 1392070.6 0 0 0 0 0 0 1699402.7 3638805.2 902740.5 2092377.7 912272.9 651516.6 2453400.2 2578713.6 2605839.4 0 2922008.9 738793.6 2251002.8 104748.7 0 777852.2 1932475.2 1181940.7 0 1509731 0 1590576 1069664.2 0 2490582.1 53438.5 1585958.8 1940031 204202.9 0 770087.4 2143622.1 0 0 0 1358795.9 2566773.7 2546355.3 1555170.1 2544501 3184891.4 1614535.8 1014467.4 0 0 0 0 0 0 0 0 1170295.7 0 983879.5 47270.3 363919.4 3061754.1 2177094.5 1774603.6 0 922662.3 0 2231898.4 1265558.9 2124339.6 0 1165587.8 868310.3 2145636.9 1108959.6 0 0 0 0 3173546.4 2344788.2 3979193.9 0 800561.8 505293.6 2632868.2 2340737.6 1477624.9 2088157.7 1739500 1726775.2 1826749.8 721102.8 596235.6 2362247.3 503537.8 611694.7 2043452.3 0 0 0 0 0 0 3508197.5 1518859.3 2190914.2 2071334.6 905989.8 2121024.3 2130348.9 0 1817331.5 1820816.4 2215928.7 3993476.2 1373491.7 2556420.1 1220101.7 3030129.3 1177511.2 653694.5 2323192.9 3242344.9 0 0 1874123.9 762.9 0 0 1451530.6 1143567.6 1617246.1 0 935138.5 1036192.2 0 1891574.5 2153516.5 0 74053.6 724249.1 2899475.1 2105858.9 768528.3 0 0 0 486670 285.9975_203.9 C18431;C18813 Iodosulfuron-methyl-sodium;Iodosulfuron-methyl sodium salt;Tri-allate;Triallate M+ACN+2H;M+H-H2O Multiple NA;NA 285.9975 203.9 4;4 286.0003_55.5 1216081.2 2114723.2 1736668.4 1860652.6 2824267.1 2663479.3 2273782 2942657.6 2176288.7 1877769.3 0 1637429.4 1935136.8 3167247.7 4512410.7 1979481.5 3053041.1 5217988.8 1211155.6 3509891.5 1679889.1 2205653.9 1892640.3 2336139 2141416.2 2081841.6 2042245.4 4718585.5 2505385.8 1198453.5 3661402 3128651 2679972.4 3569426.2 3697254 2243625.7 4707289.5 2084836.4 2912726.4 2258880 2112924.2 2368125.3 2314152 2543225.1 1643291.7 2879591.3 1906202 2056854.4 1729638.3 1834284.9 4094925.5 5770612 2218234 2371008.2 2112198.2 1573422.9 1854577.3 2008020.8 0 2931406.6 1959965 4356202 1447031.6 1866910.7 2524678.8 3489076.6 3264388.1 2556630 1518331.1 3482755.5 5814935.5 2416077.3 1828893.1 2511127.5 2567044.7 4383846.6 1971831.2 2286164.4 2498181.8 2507632.9 3915508.4 2385044.6 2054087.3 2638625 1776440.2 3144965.2 2183007.1 1596120.1 3235600.1 2152174.6 3064940.7 2385537.1 2634431.2 1861469.3 1743618.9 1786971.8 1818258.1 2111991.9 1483865.5 2474435.3 4629077.8 1283315.6 1409763.4 2709543.7 1886820.6 881439.2 3688199.5 1833847.6 2599460.9 3151736.3 2397292.1 1634655.9 3122228.1 3122149.2 2679299.7 4025230.4 2290665.2 3998752.4 2033156.9 1801201.3 2535955.1 4985192.9 3127924.5 2128400.9 2345500.5 2473110.9 5434890.5 2255949.3 1864505 2419641.9 1922840.9 2505564 3985320.4 1968643.6 2395266.9 1447611.1 2518657.1 0 1907014.9 1690864.1 2211170.7 1577000.9 2220703.3 2133472.2 3002944.4 3257395.1 2835815.9 2884847.8 0 6215278 2806908.1 1094457.9 1964310.1 1391774.5 1920427.3 2203221.4 2283570.7 5172860.2 2519434.9 2660093 2081937.6 2323484.2 1983808 2722181.4 1918298.4 1809777.7 2269248.3 2715670.4 2588608.5 2257405 2404110.6 1660875.1 1879693.2 1389536.7 1525424.5 2109273.3 2316840.2 2957005.7 1785358.5 2638720.4 2750749.6 2676862.3 1809103.8 2875290.9 3315736.5 2778678.3 1861055.1 3912306.9 3654529.7 2704486.6 2470940.8 2531676.3 2484676.7 4195048.3 1899149.1 3162210.3 2365570 4731530.3 3543266.5 2554001.9 594628.5 2779137.7 2491619.5 1811676.8 2713653 2940560.9 3105363.7 2286149 2642170.3 3229988.5 2592307 2627320.1 2932595.9 2970321.9 3712599.8 3576702.3 3178452 1565208 1228850.5 2571684.5 2378206.6 4398615.3 6731505.2 2260494.6 2542370.7 2822275.6 1371453.5 3261355.8 1298884.9 2387968.5 2110807.6 2326121.5 1357160.4 1614936.3 0 1860084.7 2577473.5 3059103.3 2247225.6 2175687.8 2386392.6 3298633.9 2489953.5 1783656.5 1825066.6 2482202.2 3118756.8 286.0003_55.5 C18813 Tri-allate;Triallate M+H-H2O Unique NA 286.0003 55.5 4 286.0631_98.3 0 2412859.2 0 2651997.1 3162934.6 1624705.8 1402050.2 1169896.8 0 12909443.6 1452223 1374159.3 1721876.5 2123742 5556716.7 0 1682058.6 0 0 0 1449954.6 1397325.2 0 1903832.4 0 977631.6 2061096.4 0 2029414.4 0 1751058.3 1936203.6 0 1240765.5 0 1521167.5 1561904.5 1713850.8 1526859.5 1789276.4 2636460.6 1472464.9 2116879.6 3345769.2 3082099.3 3832346.1 4546400.7 4122289.5 2055534.5 1750186.3 6010834.7 9245290.6 6494211.9 10301861.6 1346856.5 2221737.8 1602305.1 2419186.5 2914386.1 1814434.8 2601228.1 2068878.3 5962047.6 1839463.5 3006114.5 3511833.7 1973124.8 1601937.6 2688661.7 3459789.6 915413.6 1997566.6 1864045.6 0 4487236.6 909153.3 2693521.8 1187942.4 2470068.6 2345477.9 1891723.3 4147952 5622817 2923432 1664201.6 1482274.9 1079931.8 1633509.2 1563997.7 996170.4 2144514.8 851606.5 290511.3 0 2016525.3 2023469.7 1332615 1774620.6 2054223.6 3392648.9 3906382.6 2669651.7 3112624.3 1558442 2327600.1 1944854.9 2480771.9 1751246.9 2568978.7 2764087.2 2652055.6 2611864.6 2249951.5 2355654.6 2915251.9 0 1899199.3 1760004.6 1535560 1747992.7 2075571 2342640.3 2026976.4 2569525.8 2476594.3 1980131 4935224.4 2136233.2 1822075.2 1880676.5 1470795.1 1754256.2 2268094 1990130.4 1640249.4 0 1728665.8 0 1659092.4 3942840.5 2735354.8 1798525.2 2591401.9 2144684 2408483.8 2941979.7 3605235.7 4242137 16160321.2 6924273.3 14165478.8 0 1329910.5 995798 4507242.8 0 2278094.5 0 2562952.1 2428335.9 2021275 2302522.8 1842130.9 1525612.6 1816071.6 0 2268711.4 1818580 612640 2027563.3 2181376.7 3011548.2 1638726.3 1442760.9 0 1881784.1 2784839.3 1599856.5 1888880.8 2645673.5 2293338 2121119 1210086.7 2116606.4 2176426.3 1946934.2 2293180.4 1322707.1 2459989 3327122.5 2137092.8 2057489.2 1487570.7 1678433.4 1969698.7 2092364 4814216 4214733.5 2640471.7 7156236.8 3482944.4 3990529.5 1959536.6 1899162.1 4773350.6 2702443 3126000.2 2135617.2 2088999.6 2356454 1174043.8 2782197 72796 2207644.1 2624488.9 3466060.6 2146545 2578256.1 1951506.6 1912796.5 2179360 2579275.8 5673259.5 4469774 3344937.7 2345788.9 3539648.6 3534752.3 2444898.5 2092026.6 2085566.3 726837.4 967764.9 3471751.2 0 1986751.8 1441504.8 7207985.9 653744.4 1678202.2 565485.1 879652.1 1222000.4 756618 0 1860307.2 2524501.8 286.0631_98.3 C06585;C07650;C19930 cis-23-Dihydro-23-dihydroxy-4-chlorobiphenyl;Gemcitabine;tert-Butylbicyclophosphorothionate;tert-Butylbicyclophosphorothioic acid;TBPS M+ACN+Na;M+Na;M+ACN+Na Multiple NA;InChIKey=SDUQYLNIPVEERB-QPPQHZFASA-N;NA 286.0631 98.3 4;4;4 286.103_43.6 0 1408418 0 2240199.9 499543.8 0 0 10170327.6 5651732.1 12083259.6 6109543.1 18094103.2 0 9139961 0 0 0 11589414.5 4258499.5 12010000.8 16405311.8 16173187.7 0 6650015.3 0 0 7688289.2 12403024.7 7514028.5 1547540.3 2339059.2 13634285.8 0 16597299.5 0 1978096 5792114.8 1777858.8 1193754.1 0 3808711.5 12058851.8 402315 5507559.4 24972511 1551860 8072458 133717.8 0 3100099.5 1478643.2 3201598.4 2756794.5 2555157.3 0 6802465.6 2853576.4 3153955.6 13991915.5 10506793.5 2866662.9 0 9203563 4219918.5 3662619.6 3007347.9 3341499.1 3127777.3 16433982 7092835.3 0 4512549.8 7442258.3 38715797.8 2833809.4 0 4106177.2 8072889 4543392.4 11234771.4 0 12673037.4 2364910.2 3691374.4 8086086.5 3202079.5 8383504.4 4334965.3 14204964.5 6143098.5 0 3762916.5 0 37115681.2 3848957 4076592.3 5435933.7 2470307.8 2480055.8 3082969.2 3742228.5 407595.1 681218 0 6512860.9 5945986.1 0 3986498.8 5392926.9 0 1766316 8049672.7 2402550.8 13129790.2 0 3187800.8 0 12554887.2 3445999.9 1088256.3 2729944.3 11185802.4 7065601 3319663 232449.4 0 23487496.7 5932909.1 218100 0 29394834.7 23156957.7 9948308.6 5558105.1 8592188.3 25396376.3 0 0 3351290.6 6467471.4 1624573.4 3322853.2 1615655.5 9255995.9 0 0 4722386.4 853052.3 4821343.8 8542915.9 0 0 4485419.5 3337040.5 0 0 2957811.2 3655269 10788663.6 9768074.3 6692333 23616328.2 6445727.2 7047814.1 0 0 0 18334095.1 15534775.8 2918277.5 0 9647279.3 6833472.3 7019877.8 0 0 0 6694345.6 2193258.8 9636577.9 10497550.1 3318130.7 16416191.3 0 16524212 0 0 8744762 422859.3 0 8280177.5 0 2369043.3 7064616 0 4484143.7 1083709.7 8020079.9 2359422.9 1819295.6 1145066.3 1977002.6 8035125.9 9411532.1 0 6675442.1 5439878.7 2154726.8 9309443 13051410.9 34351871.9 35002884.3 7580012.5 0 8628709.9 6909762.1 3554352.9 4593572.4 2475384.1 0 0 4408963.1 0 1217567.2 4602240.7 0 3855373.4 10302840.7 5948431.9 6904300.7 3482746.8 8681544.3 2552531.5 10311976.8 0 10956349.6 1430700.3 0 10088748.3 1868839.7 0 0 793817.7 2487196 0 1663158.3 3613267.4 286.103_43.6 C07576 Psilocybin;Psilocybine M_[+2] Unique NA 286.103 43.6 2 286.1195_60 0 0 0 0 2143938.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10541425.2 0 0 0 0 0 0 0 3247866.1 0 398245 1029641.5 1412011.7 1522866.7 535304.3 1802044.8 0 1754568.3 2666601.8 2272570.3 0 0 0 0 0 0 1282983.2 1320497.5 1172565.7 1276442.5 1670664.2 1665185.1 7213694.5 1548042.4 1666220.4 1391804.8 3526300.1 2906157.1 1512783.1 1426869.5 1797188.4 1622469.3 1312735.3 1196748.8 1350191.7 0 0 0 1608919.9 1915588.3 1578930.2 1655336.7 1566801.5 19301478.1 1444228.6 0 1467545.8 1426891.2 1248685.2 1292581.2 0 4992030.4 1517095.9 1264399.2 1041341.3 1380809.4 1201768.1 0 1092448.4 0 0 0 0 0 0 0 1482286.5 1235232.6 1549768.6 2773397.9 1495216.6 1456298.2 1339251.8 1330081.4 1204914.3 1661172.7 0 1115601.7 1179100.7 0 0 2031011.9 996979.6 0 1323556.3 0 1487558.3 1289011.9 0 1230938.5 1124922.9 1152418.7 0 0 11145927.1 1181083.6 16084296.4 0 1530652.4 0 0 2061407.4 1552070.1 1197127.5 1542898.3 4248811.8 1229466.4 1516757.6 0 0 0 0 0 0 0 0 0 0 788416.9 0 3279617.7 1215154.8 2371709.2 0 1087914.1 0 0 0 0 1072164.5 0 758325.4 4877533.4 1117409.8 960347.8 0 0 1128338.5 1576486.4 717245.3 0 1153307.5 12625406.1 1241191.6 0 1200986 0 684884.8 0 10575850.5 4503989.4 0 671827.9 1035325.7 905493.5 857069 2174087.9 0 0 0 0 0 0 0 0 410577 1303580.4 5964632.8 1205837 2115727.9 0 7897203.9 0 0 0 2226230.8 1823500.4 1880926.1 1328680.1 1594049.3 0 1321300.9 1319938.2 5473538.9 0 0 0 1431909.2 2173101.4 0 0 1780814.2 2568765.2 0 929175.6 0 0 0 694971.9 1346588.2 0 1203804.6 0 3283334.9 1148510.4 0 0 0 148895 286.1195_60 C00120;C00331;C04543;C10127;C12117;C12430;C12433;C16603;C19966 Biotin;D-Biotin;Vitamin H;Coenzyme R;Indolepyruvate;Indolepyruvic acid;(Indol-3-yl)pyruvate;Indole-3-pyruvate;3-(Indol-3-yl)pyruvate;Buthionine sulfoximine;S-Butyl-DL-homocysteine-SR-sulfoximine;Anibine;Saphenic acid;13-Dihydrodaunorubicin;(13S)-13-Dihydrodaunorubicin;Daunorubicinol;13-Dihydrodaunorubicin;23-Dihydroxycarbamazepine;beta-D-Glc-(1-4)-alpha-L-Rha-(1-3)-beta-D-Glc M+ACN+H;M+2ACN+H;M+ACN+Na;M+2ACN+H;M+NH4;M+ACN+2H;M+ACN+2H;M+NH4;M+2ACN+2H Multiple InChIKey=YBJHBAHKTGYVGT-ZKWXMUAHSA-N;InChIKey=RSTKLPZEZYGQPY-UHFFFAOYSA-N;NA;NA;NA;NA;NA;InChIKey=YITIUNLDWDJVSI-UHFFFAOYSA-N;NA 286.1195 60 4;4;4;4;4;4;4;4;4 286.1428_32.6 327693827.4 402452721.7 224687780.9 217145432.3 324603171.6 651812239.7 2627585396 736308022.1 314597732.2 4056699.1 275884522.2 0 365244255.2 515429850.9 872644423.8 321450346 0 503391672.7 630472829 418769347.9 49799897.9 14952155.1 2287277286 0 1393874827 249376090 241146696.8 394061509.7 26010931.2 227092391.9 0 749644944.4 1188359340 70376982 777436244.3 955676728.9 0 1333766200 376181615.6 679205396.3 266866446.1 0 775156433.6 352661244.9 23952928.4 801940137.9 424123150.5 416664367.1 212142160.3 209873304.1 568962438.1 373047167.3 251043135.8 259101692 515566085.5 1687755365 116723956.1 131336664.4 582340992.5 250007572.2 216431477.3 337789950 1708663306 494987435.8 247687987 347861704.6 68716846.7 285628224.8 596033311.4 230454532 347308875.2 41220480 346891779.5 2712517714 286280602.1 273330153.5 30867581.9 407771612.2 142642392.5 614121504.7 17116409.8 514451412 426921880.4 550563651.8 232033388.7 65875511.3 226077331 442791985.1 260397732.5 203746297.3 1069538615 16728010.1 959839226.9 2470217647 620007861.5 156715157.8 148512468.8 265504235.6 258629595.3 447785403.3 551310233.3 307366873.1 324778321.8 88165684.3 132518256.1 156440899.5 232529895.1 34109800.5 118171148.1 69390523.1 246847234.8 1042527030 289837896.7 465021663 0 1077361729 139984409.8 492063918.9 32068108.5 303727380.1 252482107.9 530787230.7 370114143.9 329283474.9 123614361.6 437933730.8 532282570.2 289994726 0 75793084.9 592986029.1 2295902969 717566309.9 1611795233 630380064.9 2483721116 191650220.4 0 334996726.4 178259215.5 253492749.5 1350756443 242205387.3 523676973.2 265266859.2 454964113.1 337737962 329434860.8 509349770.1 535266544.3 119840825 211437637.2 117794373.5 0 100219449.7 1052809444 121884000.9 695080571.6 484213050.4 157352162 1149437303 1182036881 36606616.9 91293268.5 15428064.8 2113363665 216109667.2 1053567522 423442187.6 161145837.2 80171822.2 502974164.4 1114280611 156544259.3 217389420.8 518112059.4 77820634.9 124441742.8 240758960 296415327.1 514493035.3 1508092248 1133754833 486180787.9 0 996638006.9 0 670015577.1 182332993.5 1340163275 1149162299 667924977.9 431046151.3 0 0 230943257.3 272938299.5 160091799.9 673016525.9 439915783.8 292904443.7 288607419.5 182268214.8 285651235.3 1496609645 193080518.8 381749442.9 350632428.4 753279412.5 184429706 221297827.6 223637126.4 213388258 233457592.1 216727315.9 463381600.1 675143964.7 126167889.3 252765925.6 1487553935 339721042.5 406721301.6 327804421.4 315294146.7 245705172.7 2720316297 192866603.3 228347066.5 352336487.4 748857304.3 126162000.7 779465469.2 290496828.4 386995002.4 290005875.7 465375769.4 216884970.1 3025780403 212905320.4 363554769.1 494267198.5 277260039.1 335437419.6 304033095.2 298155526 452948644 375031628.1 286.1428_32.6 C01516;C03882;C06161;C06348;C06349;C07042;C08534;C09422;C10844;C12167;C16576 Morphine;Piperine;N-(EE)-Piperoylpiperidine;1-Piperoyl-piperidine;(S)-Coclaurine;Coclaurine;(S)-1234-Tetrahydro-1-(4-hydroxyphenyl)methyl-6-methoxy-7-isoquinolinol;1-(p-Hydroxybenzyl)-6-methoxy-7-hydroxy-1234-tetrahydroisoquinoline;(RS)-Coclaurine;dl-Coclaurine;6-Methoxy-7-hydroxy-1-(4-hydroxyphenyl)methyl-1234-tetrahydroisoquinoline;Machiline;(R)-Coclaurine;6-Methoxy-7-hydroxy-(1R)-(4-hydroxyphenyl)methyl-1234-tetrahydroisoquinoline;(R)-1234-Tetrahydro-1-(4-hydroxyphenyl)methyl-6-methoxy-7-isoquinolinol;Hydromorphone;Narwedine;(-)-Narwedine;Galanthaminone;Erysonine;Apohyoscine;Cherylline;Norcodeine;N-Desmethylcodeine M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=BQJCRHHNABKAKU-KBQPJGBKSA-N;InChIKey=MXXWOMGUGJBKIW-YPCIICBESA-N;NA;NA;NA;InChIKey=WVLOADHCBXTIJK-YNHQPCIGSA-N;NA;NA;NA;NA;InChIKey=HKOIXWVRNLGFOR-KOFBORESSA-N 286.1428 32.6 2;2;2;2;2;2;2;2;2;2;2 286.2013_34.2 126475744.2 132682444.3 199341696 133283603.3 186524601.8 235015957.8 327091208.4 158052811.6 351201550.4 362862459.7 304906487 145670414.3 152900520.5 123778517.4 241188879.3 177746220.5 160725927.4 269524646.1 199325000.5 368230321.2 223703220.9 219018611.2 206693415.4 143431341.9 297553330.4 174604393 137320289.4 216903802.2 215515380.2 273568080 181759684.3 167497480.2 772477323.6 266151587.6 183784490.8 424816896 228739290.2 201783184 104649808.2 213783171.6 207607363.2 243033007.6 173855399.5 248298607.6 526893612.4 410792107.7 213399506.7 110232028.4 113908844 177153090.6 167611219.9 147246530.7 131247478.8 129474322.9 262250225.3 150535319.8 223966605.8 145229745.7 351084127.3 418303829.3 255356137.3 147601696.8 160366274.6 279798175.6 298156365.1 528587931.1 145388767.3 418262861.4 511029974.7 526320328.3 182596586.4 116051837.6 215158615.8 183795410.9 147298362.7 139316771.5 124416794.8 286681610.8 172463671.4 197035570.4 290107092.2 177583098 337066988.8 113383991.9 331803820.6 181706538.7 277870199.6 298174353.2 375024147.1 266924468 176883828.3 247703592.1 198189646.6 129146152.2 110928125.5 168678053.6 375850623.6 149543008.1 99836570.1 146515594.8 91698078.7 151167677.7 134250740.6 208101288.4 323752486.9 484414947.4 355465167.5 138317084.1 240117009.8 303674569.7 234512938.8 223072880.5 298748876.5 137352327.3 313943414.6 150036275 272508644 318436802.8 148389113 331859074.1 129500080.9 357338685.9 127837591 97930943.2 307578181.4 289714396.3 173030042.4 141383718 406879812.4 322193414.8 125050485.8 617241948.3 294023473.3 211409343 111290962.2 487955211.9 328608120.4 116026989.2 203401557.9 314204262.1 355662182.7 187952768.8 125749396.5 119150450.7 460579001.3 369949158.6 178699322.6 173679422.6 145121654.3 141607608.4 254457475.6 121889854.5 297793450.6 186002149.6 618577209 146239764 139247570.1 343142201.7 266838977.7 145059003.4 120843845.2 242452701.8 215771098 238002114.1 229353348.8 288343737.6 674530555.6 400152765.9 222833304.3 144080128.1 262626809 133179481 231067643.4 175197360.2 98709420.4 71955582.4 244364196 173110674.6 265937090.3 269655555 254344843.9 227133152.4 342580094.1 95512627.4 224405771.5 203206164.2 351461472 184166223.5 292251347.2 167037341.3 179983620.9 172106845.1 530449972.7 239034128.2 282684041.2 254310013.3 194917750.6 125280385.4 130931819.4 159540565.2 150307079.7 108043046.9 199700731.2 188619865.4 534865357.8 233518099.6 221832915.4 253021022.8 304420125.3 354722557.6 303262180 256245321.5 328539807.5 198744484.7 326541526.8 384682884.5 407287722.3 445315950.2 134307343.7 528069629.4 207683674.7 260303083.8 127394070.8 153772235.4 333948419.6 148095087.2 108566808.7 344213238.5 128147025.4 176508902 432065010.8 198846165.6 127256878.5 146008195.8 101738921.2 402086576.5 286879978.7 169679900.8 431296554.1 252023960.6 138766606.6 175243908.9 206408908 112969009.2 113829997.2 129400000.4 58597757.4 286.2013_34.2 - - - - - 286.2013 34.2 4 286.2377_23 0 0 0 0 16432914.9 0 0 0 9960583.2 0 5919421.9 7386998.1 3361977.4 0 21299770.1 0 9611446.7 20918323.3 20145511.6 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25578019.9 27935172.3 34556272.4 39426976.7 31944259.2 43672528.2 23676420.4 38780131.5 33651527.4 30457176.1 26488029.1 26562191 28750264.4 0 30658815.5 20711139 35495537.5 40601440.9 39036139.6 26727907.7 41620281.7 20874462 27131941.5 26789266.7 24342704.2 20332865.3 24594399.5 14524834.7 41776233.6 30943412.3 15796251.7 20065067.2 20754909.1 40510631.8 45114579.6 26273596.7 33671852 36476572.8 30218816.8 29210986.2 27207527.9 39929695 26727942.9 29622538 26773562.5 19600246.2 28509868.4 29128206.2 31960379.6 25976262.8 17724613.3 30265379.1 35295766.9 31176618.8 42824597.6 38441222 29183821.8 43171538.2 30025005.2 34637661.3 42176927.2 39024776.3 33011436 37270412.5 38430904.6 26789915.3 37339638 35314289.3 51318861.7 44204319.1 36089187.8 36868077.4 23634471.7 23120940.1 19755289.3 18857562.1 22722234.4 22843857.4 38736600.8 26040011.5 26236609.3 34769813.9 27580907.5 28335364.2 38019478.2 25051085.9 30834327.3 25593039.4 45625565.2 29789422.7 35151751.6 25710448.7 40959500.3 46042988.6 38454339 27632423.3 40742028.9 34507418 25674590.1 24914479.4 37318249.1 41403529.7 30307941.3 30409871.9 30348666.2 40170168.4 50972529.8 46746254.8 35746838.2 30867743.5 16566543.2 30010170 38978625.7 37743702.9 27734339 28919964.9 26375505.1 26126707 37625943.4 21214848.8 20488676.6 17045591.3 18672811.2 286.9321_58.6 - - - - - 286.9321 58.6 4 286.9419_120.6 66368922.5 121865492.1 103311944.2 112889843.8 95960774.4 96510601.2 80641025.4 79608958.4 82547843.2 85542186.3 83891104 80228719.2 80899914.8 84960596.7 76122929.7 84328804.3 84050114.3 86706807.5 83590986.9 78921294.3 78355939.9 82904318.3 82670843.2 85600682.7 85798158.8 112336723.5 107929133 78613444.3 80419412.4 87553156.5 85700997.8 85866323.1 85936626.8 80814960.5 90832517.6 83586682.5 93439967.5 85003064.7 75831048.4 63532919.4 69952861.5 80705046 75139594.9 72209956.8 69619043 82482410.7 76849637.3 83496413.3 99908052.3 91700273 116256224.9 96738212.5 67256063 99850104.6 76363900.2 90084168.8 78273263.5 78922831.8 90096964.9 81994735.1 77519542 90021845.7 87328907.9 87649715.2 92189529.1 92528624.9 93583546.6 86893474.6 86211971.5 85401137.8 93453073.8 87431025.5 76653545.5 82438368.6 121800892.7 94934596.9 66954878.9 76062623 73811092.5 79119840.8 79520447.6 73995316.8 82972403 78748989.5 80222313.2 74362162.3 76725419.6 80764724.3 78610850.9 86435631.1 82929020.6 83010811 75302271.5 93315834.5 80038334 76028811.7 74172494.6 111654718.6 110022019.8 107956590.1 115916690.1 90744569.7 104376779.1 87130057.9 81601750.7 80984650.3 81247779.9 67940165.7 90032806.6 79173081.1 77092571 81460062.4 80823031.1 80724982.2 86737483.1 80439545.6 87388019.1 82794300.9 87030486.9 84942812.7 87214156.3 86756604.8 87500836.9 115941967.9 82308273.2 84255107.8 68898342.7 80152095.8 80035122.7 75489240.4 79601877.2 80098766.1 83783165.8 82705886.1 84251679.1 88118350 81110679.6 38344866 86042391.7 81048757 87715063.3 76964472 78715570.6 82585427.4 84480578.6 84939253.7 114185281.3 106748612.5 97947720 120485616.2 122637716.4 75137859.4 81758162.8 78532914.1 82261684.7 84888666.1 82604517.5 81348644.4 82185696.8 86002737.3 84226350.6 79962629.7 92225248.3 81972990.1 92631411.4 97271442.8 78206274.2 80347540.8 80256351.8 86667908.7 88203604 89068785.9 80360830.9 118861629.6 87055973.4 82098152.3 89757401.1 75643391.6 77914560.4 81009889.2 83798090.5 80676158.4 84824552.4 81873192.7 77797158.6 81623327 77842101.3 75741396.8 79315612.6 86883787 76986908.4 79140102.1 69590145.9 76573985.7 86793795.1 78134988 115502699.7 69731496.3 103411871.6 112154865.1 89101684.5 107338182.4 83988309.4 96576098.9 83009074.8 86367543.1 92641921.2 74134870.2 62984609 68086623.7 69260246.9 76097020 80830987.2 74925323.9 81113863.4 82792935.8 80711769.6 84699663.2 81304010.6 77808200.2 85486822.1 88212773.1 117311586.7 103365842.2 80420551.5 86136708.4 88690195.7 85946534.5 87120014 81723248.4 85844149.8 81818127.4 81709487.7 87815672.4 37305940.2 85073784 82349298.5 81843407.2 87250892.4 87665156.2 87845562.6 91565243.4 83845884.3 92428256.8 100187479 91476497.4 89230252.9 286.9419_120.6 C15236;C15238 8-Hydroxy-234-trichlorodibenzofuran;8-Hydroxy-346-trichlorodibenzofuran;467-Trichloro-2-dibenzofuranol M+H;M+H Multiple NA;NA 286.9419 120.6 3;3 286.9582_229.7 0 0 0 0 0 0 0 660630 0 0 861043.7 867537.7 0 0 0 628565.5 739776.6 0 0 896970.2 713917.3 450887.5 0 0 0 0 1305227 0 0 1112813.5 0 0 330722.9 1056332.4 0 913182.2 604328.3 536277.5 984390.1 578759.8 621686.1 742875.4 431048.5 593050.9 859991 767936.4 1009719.4 796450 1482393 0 0 0 0 0 292833.5 772506.2 819833.3 373845.1 320143 0 0 960870.6 0 0 0 848048.6 408970.2 560255.5 0 629910.7 708251.9 1665438.4 847599.4 840108.8 0 0 944702 814472.5 1200914.1 1296577.7 828141.6 892986.2 705621.5 996968.6 1047376.3 665347.6 835459.3 580755.3 993939.3 564263.2 437056.4 1199555 926179.8 542453 821374.9 828458.4 844205 0 1237284.6 0 0 0 0 1323894 1240083.1 796805 594535.5 229143.6 1012857.4 556869 1119871.7 819709 917589.6 839201.1 0 1201257.9 1074440.5 422775.6 626429.5 869484.7 394755 853377.9 906732 0 640574 317701.5 642804.4 1183693.1 778527.3 1109672.5 780514.4 939766.6 341233.5 823199.5 688805.1 1035195.2 1388949.5 668127.2 697244.5 959151 697998.7 957797.1 491603.9 708816.9 1332417.2 672711.3 0 0 0 0 436884.6 506910.6 472150 862037.9 1126250.4 1151728.5 785598.9 733377.7 830711.8 565133.3 957413 1354105.1 609750.2 674101.1 120985.6 1062805.8 543876.4 1038651 603229.9 877923.7 1409907.6 544529.3 882603.6 622179.6 333606.2 1053956.8 893837.4 1338341.9 1076143.8 779491.9 693267.2 788156.8 779503.8 577064.6 706339.4 994214.6 1038502.2 1384077.4 856139.2 1120376.6 645587.3 640423.5 719876 842028.7 963782.9 897421.7 0 482570 0 0 607037 742021.1 962375.4 747231.7 356084.9 783359.5 584463.1 651451.1 1260454.1 832086.4 578285.9 982335 772550.9 1032492.4 974577.7 637948.2 680071.1 806663.8 475112.1 864500.1 1657013.6 1037000.4 1483864.3 903693.2 1111347.3 793400.1 489387.2 1347973.8 795990.9 1298425.1 689946.4 993481.2 968594.9 419781.2 1478129.9 630530.8 823571.1 585353.3 806756.8 687707 566206.2 631717.8 909174.8 901671.7 671923.3 1044100 1099951.9 286.9582_229.7 - - - - - 286.9582 229.7 4 286.9965_53 5704129.1 3858748.4 4939866 6104870 5069715 4806684.2 4629733.7 2013254 4707143.2 2627087.8 2370819.5 3935840.8 4619959 4409757.4 3041918.9 1711889.4 3575328.8 1651656 3048137.4 2371282.4 3628099.3 1582275 3168237.4 2090907.6 4405513.2 4789462.2 5940770.6 2623417.9 2345364 2982253.8 4988224.4 2395485 2580931 3272970.8 2670792.2 3223028.8 3279251.6 3778038.7 4392922.8 4746304.3 5025399.6 3121768.2 2840137.6 5156275.3 3635045.2 4844315.7 4303434.8 4715454.3 3652089.7 4115256.2 4814038.2 4034836 4763771.9 0 2237669.1 4334223.4 1673236.1 3395942.4 4629730.5 3823643.3 3053586.8 2537695.8 4237154.6 2242829.3 3862070.7 3697167.9 2739974.1 4161778.4 4227749.8 3682239.7 1786983 4131610.8 4380544.4 4597962.4 6281913.1 0 4920923.9 4620780 5436822.9 2841180.1 5023712.8 3625480.9 3347467.9 2339738.1 3944073 2438249.5 4005238.3 3858066.5 2997614.6 3946801.3 5797393.1 5139909.7 5941914.6 4186838.8 1938987.6 4308401.6 2828021.1 1113230.8 3374376.7 4264075.2 0 3947600.9 0 2224275.6 4205149.7 4456691.8 2654959 3723939.2 3927144 2630262.4 2452690.4 3946352.1 2187367.8 4362886.4 3956471.3 2371644.4 3982608.7 7289502.5 4418493 3867425.7 2965863.3 5811665.7 4473610 4231721.7 2738897 2947113.6 4295734.4 4629252.3 2755829.2 3830946.3 3529568.4 4097801.1 3149189.7 2814556.9 4472185.2 3985528.7 1945583.2 0 3144300.5 5962441 3636001.8 2950879.6 3652252.7 4067299.1 4029647.4 2290410.9 6541637.4 5571561.6 0 4916777.6 3733876.2 3364806.8 3886551.4 2469855.1 4421357.6 0 4570091.9 3355892.6 5338997.9 2708189.6 2137552.9 3461297.6 6382998.6 4671916.4 2868864.7 2984355.8 4941759 3586353.1 0 3882077.8 5190596.8 3902559 3220063.4 0 2383936.8 3014485.4 4707713 2984746.4 3092209 3318751.9 3290051.4 3032962.1 3958076.3 4139983.3 2806514 3190030.5 4673189.4 3782121.8 2941395.6 2472320.5 3578130.5 2764744.8 3523742.7 2441371 5088452.5 3826156.8 5423394.3 7844291.3 1502078 5704447.2 4444805.4 3229620.2 3779632 3465491.4 4748167.1 4168216.8 2258611.3 3223597.6 4023095.8 4532743 3810147.6 2364306.9 4840242.9 3186428.3 2753831 3861400 4387614.5 5358522.1 3826557 3251017.7 4499522.3 2449607.1 5438497 6705520 2744966.1 2564478.7 2422385.9 3493275.6 3832955.8 3430256.3 3939114.7 6087555.3 3285031.6 2824999.9 0 2764150.4 4602503.1 1646662.2 3031918.4 3175885.1 3613862.3 1992471.9 2945128.2 6249446.8 5012613.2 2421894.4 2554518.5 286.9965_53 C14081 CBS 113A M+2Na-H Unique NA 286.9965 53 4 287.0002_205.7 10110732.9 1247108 0 0 5720240.3 1736202.9 1610033.3 1444762.1 0 1638933.8 2220596.3 2962755.8 2320839.4 966366.9 2123379.7 1876236.4 1907203.6 1159604.9 1572370.3 1826441.8 1363995.3 2214185.6 3349887.7 1745444.3 1671141.7 0 954205.3 3019024 710956.5 3927576.8 1507110.8 1318471.2 1901171.8 2181656 0 2981432.9 2171789.9 2177546.9 724900.4 1542862.7 4931558.3 785203.6 1563868.8 3030033.4 4638083 4901914 5140858.4 2339616.5 996411.1 987317.1 1953837.8 21552.2 0 0 1303952.4 2216394.5 3151727.7 2523625.7 6105690.7 3848195.6 3388701.5 5770329.9 5150117 1522195.8 516860.2 4166182.1 4278561.6 1536421.9 4287944.2 2842899.3 454582 2173427.5 1494559.3 3550653.7 0 0 2623924.1 0 0 2228437.5 6309087.4 4930608.8 3426380.2 3862197.4 3430092.7 2738407.1 1619705.4 2518642.7 3931549.8 716401.5 1647899.2 3501962.1 1409599.7 2159932.3 2578398.7 2162859.3 1230865.2 357740 424965.7 425566.6 0 0 0 582980.9 2696152.3 3589917.2 2809609.9 3881792.4 3932336.5 3796389.6 1687225.9 1746458.3 727760.6 1398907.7 0 3870135.1 2717616.8 3366300.1 1059344.7 725971.5 1588031.6 3434001.9 514298.2 0 0 2534505.9 2264830.9 2221346.9 2992971.1 2236262.7 2724386.1 3280443.6 2699003.7 721127.5 2788782.8 619191.3 614235 0 1658571.3 8765143.3 1427477.2 1238993.8 2115455.7 2005927.3 1849819.4 667570.2 0 0 0 1580887.3 1410395.5 773358.2 0 3587888.2 2294473.6 0 1332329.8 516824 1535504.4 3796833.7 3367517.5 289712.8 4132064.2 571730.3 1681934 670777.3 3867912.9 4638718.6 3130825.8 660638.1 2669314.8 2858330.7 0 457420.8 346675.6 370301.8 6075177.4 2425047.1 1823210.9 691387.2 7044084.3 2704641.3 2947290.1 1954737.9 1548325.1 4582729.7 2834207.2 2718361.3 5268475.7 1825253.9 2275712.3 4040923.9 3083109.3 469398.9 1799422.9 1388981.6 653776.9 0 703708.7 1445925.5 1338861 1451239.4 1380127.4 1749670.1 2010612.9 1872474.6 1830260.8 1317785.8 381020.1 9145627.5 3384244.7 1973835.8 3377859.1 373541.1 379711 2531262.2 2634481.1 2437455.7 2695062.3 1500454.5 3265774.1 1893987.1 1441766.9 1133317 3148257.2 453268.2 6721230.7 1928643.6 1456658.5 3503378.6 0 0 1074968.6 2531704.3 0 380658.2 1075380.3 2074729.4 4998752.4 2711555.2 2777117.7 721775.4 2082970.1 1593980 1517865.3 1882894.4 5261161.1 287.0002_205.7 C00036;C00918;C03548;C03981;C04111;C14081 Oxaloacetate;Oxalacetic acid;Oxaloacetic acid;2-Oxobutanedioic acid;2-Oxosuccinic acid;keto-Oxaloacetate;Chloramphenicol;trans-23-Epoxysuccinate;2-Hydroxyethylenedicarboxylate;enol-Oxaloacetate;enol-Oxaloacetic acid;2-Hydroxybut-2-enedioic acid;3-(Phosphoacetylamido)-L-alanine;CBS 113A 2M+Na;M+H-2H2O;2M+Na;2M+Na;M+2Na-H;M+2Na-H Multiple InChIKey=KHPXUQMNIQBQEV-UHFFFAOYSA-N;InChIKey=WIIZWVCIJKGZOK-RKDXNWHRSA-N;NA;NA;NA;NA 287.0002 205.7 4;4;4;4;4;4 287.013_61.4 8691377.3 28603173 34584588.4 33576000 9745031.7 10224120.4 15757039.4 14880062.4 13601620.9 10996462.3 15606387.5 14289007.5 9114337 12967472.9 14507911.9 11301952.6 11384393.2 11650896.4 11551076.5 12124309.3 11463163.3 15344178 14076000.8 13452655.6 11354029.8 43065200.4 41953964.5 28625778.7 14420383.7 11180339 12407964 12917504.8 12230770.9 13653732.4 12068370.6 13903167.3 10870802.4 12381303.1 17263831 9624058.9 7398819.2 11319683.4 10189800.2 10196298.7 11312886.5 13283031.3 8810783.9 8024217.5 39258735.7 39908111.2 19287555.6 28444180.2 44087855.7 47305571.4 12626251.4 11886294.1 12927355.4 11860503.4 12197312.4 13357036.7 13065815.9 12161343.8 14388053.9 12904583.6 13527751.1 11191503.7 10747245 14109020.8 9750451.5 10875537.9 9849363.8 13646361.5 10216725.9 10500054.9 38731711.1 40581690.7 10900398.7 13184954.7 10848241.5 11785406.5 11882003.3 13213231.3 11333298.7 13524972.1 12396530.6 13695262.7 10603527.5 11468245.2 11724816.3 15933459.9 12543917 10339882.4 18782869.3 10529058.7 10769778.1 13375843.3 12232348.9 33804486.6 32579235.9 22859864.4 25919372.9 41026151.3 42710001.5 16905707.1 12044631.5 14913436.9 12077252.3 12615827.1 9866106 10365368 12835634.5 13607282 12884202.4 13935683.5 11249684 11627975.7 11172460.4 14064023.9 14910212.6 10224498.8 12653246.7 11789510.7 10089665.3 37061370.5 10853413.8 10487866.3 8533454.7 13571288.1 14211962.9 13355525.2 14687301.8 11836894.6 12205897.4 12262317.9 10863117 15183860.7 14534682.9 0 12890530.8 10722364.7 12899810.7 9503993.4 14898534 11594049.8 12798074.2 13870765.9 43334673.9 43340498.1 27795385.1 24106996.8 40334525.2 20815139.8 16857241.5 14811211.9 7967881.4 15494270.5 9308215.5 14185414 13253824.9 9752323.5 10557489.3 10394082.1 11974408.3 9434766.7 10965913.9 11462909.6 9660569.7 11279609.7 17154166.4 13298078.2 13612408.3 11412508.3 15133471.9 51589176.9 31283646.9 12297540.7 9739710.5 16958504.5 13272836.7 11595966.3 13716640.6 12229007.1 13135181.4 10310859.8 17238533.2 11875106.5 18676267.5 15018157.9 16219164.1 9956704.7 12098361.1 15120977.1 11717558 12441084.2 14007214.1 15937480.2 48206295.4 29348923.1 27628279.3 24959457.9 40922830.1 38136397 10407245 12511850 15890324.8 14147264.7 14927818.2 14614133.8 18663135.6 9855598.7 13388544.6 12737990.2 17054220.7 13764064.4 12057897.6 12964831.1 13749316.4 11337701.4 11014818.5 13397964.2 9649577.2 11451255.2 41694801.8 40847650.2 10580528.3 12734116.2 14359316.4 14430884.3 13794547.1 12017301.9 9395356.3 19772481.1 13085273.6 11472333 7504299.9 9137238.8 12000083 17534099.1 11872624.4 9972199.9 13346563 9974103.3 12287662 36991541.5 35893963.3 20145419.5 7448659.9 287.013_61.4 C10311;C19016 7-Chloroemodin;Sulprofos M+H-H2O;M+H-2H2O Multiple NA;NA 287.013 61.4 4;4 287.0904_95.4 0 0 0 0 0 0 0 0 0 0 0 0 0 810417.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2561306.9 0 0 0 0 0 0 0 0 0 0 0 0 0 1488267.9 0 1371121.4 0 0 0 0 0 0 0 0 0 0 1261340.8 0 1594051.6 1466054.8 676966.2 1528672.7 1455202.5 0 1627288.3 0 0 1696576.9 1318415.6 1384366.8 0 0 0 0 0 0 949016.9 0 660222.4 0 0 1883267.2 0 0 1157840.2 7285031.6 0 0 0 0 1456836 805284.5 0 0 0 1174602.9 0 0 0 0 0 0 0 0 0 2003639.1 458241.7 0 1021947.3 1356619.1 903472.6 1438311.7 0 723392.9 0 0 0 0 0 0 0 0 0 0 0 0 77200.8 0 1453714.8 0 0 0 0 0 1787811.2 0 0 851483.7 3184240.5 1152594 0 0 1001972.4 0 0 1526835.7 0 0 0 0 0 0 0 759955.5 0 0 0 0 0 0 0 2691044 0 0 0 0 0 0 0 1220853.4 0 0 0 0 0 0 1056799.2 1299090.5 0 0 0 0 0 1197026 0 0 0 214082.7 1750710.8 0 0 1735415.2 0 0 0 0 0 0 0 0 0 0 382367.6 0 1267962.3 1728810 0 1567864.6 1515874.7 0 0 686627.8 0 1593745 0 1841706 1071335.8 1458019.2 0 0 1681347.6 1404913.6 0 0 742326.4 0 0 1345797.5 915281.1 0 0 0 0 0 1607784.3 0 0 0 0 0 0 0 0 0 0 0 0 287.0904_95.4 C00786;C02675;C02922;C05334;C08844;C08974;C09044;C09282;C09833;C09920;C09975;C10274;C10508;C12434;C16190;C18835 (-)-Vestitone;Vestitone;Dihydrobiochanin A;23-Dihydrobiochanin A;2-O-Methyllicodione;Isosakuranetin;4-Methoxy-57-dihydroxyflavonone;4-Methylnaringenin;Moracin A;Sainfuran;Quinquangulin;Oxypeucedanin;Sakuranetin;Naringenin 7-methyl ether;(2S)-Sakuranetin;Brazilin;246-Trihydroxy-3-formyldihydrochalcone;Phyllodulcin;(-)-Nissolin;(S)-DNPA;4-Dihydro-9-hydroxy-1-methyl-10-oxo-3-H-naphtho23-cpyran-3-acetic acid;27-Dihydroxy-4-methoxyisoflavanone;(R)-DNPA M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA;NA;InChIKey=QTAGQHZOLRFCBU-UHFFFAOYNA-N;InChIKey=DJOJDHGQRNZXQQ-AWEZNQCLSA-N;NA;NA;InChIKey=PBILBHLAPJTJOT-UHFFFAOYNA-N;NA;NA;NA;NA 287.0904 95.4 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 287.0978_43.8 0 0 0 0 0 0 0 0 0 2157444.7 0 5038141.6 0 2819536.8 0 0 0 0 0 0 5822696.5 4415392.5 0 2089118.4 0 0 0 3837180.9 4768352.5 0 0 0 0 6643937.5 0 0 6709457.9 0 0 0 0 5392071.5 0 3842834.9 4628662.3 0 0 0 0 0 0 0 0 0 0 0 0 5942428.7 6109647.1 4471908.6 2128760.8 0 0 0 0 0 1516063.5 0 6962305.4 2598139.2 0 1836080.5 3492211.6 21507203.9 0 0 2311862 3610853 1723463.7 5316975.7 0 4677746.1 0 1511677.1 4138417.6 0 3598826.7 0 3731660.5 3853114.4 0 0 0 19986420.7 0 2412469.1 3906267.5 0 0 0 0 0 0 0 1451999.6 2960827.9 0 7602415.1 1008116.4 0 0 2524357.2 0 4175850.3 0 2315655.8 0 9378502 0 0 0 1996374.6 3294484.3 7598476 0 0 11519278.3 1220463.1 0 0 11185561.7 16768477 2378950 0 13604984.7 7965834.3 0 0 0 2927813.9 0 0 0 2621821 0 0 0 0 0 0 0 0 0 0 0 0 558517.7 0 0 1449104.6 2150355.1 3393031.6 0 0 0 0 0 12533553.6 5329312.8 777783.6 0 3518996.5 3273092.4 0 0 0 0 5148647.1 0 5190415.1 3388230.8 0 5627880.5 0 0 0 0 2003626.2 0 0 2697548 0 11459984.1 0 0 0 4494054.5 0 0 0 0 0 0 3469424.3 0 6857230.9 0 0 0 3692674.8 14520315.9 16287306.1 0 0 2227020.3 3756533.9 0 0 0 0 0 1240591 0 0 0 0 0 3560376.9 2892782.1 0 0 3239179.2 0 563550.5 0 1018943.2 0 0 0 0 0 0 0 0 0 0 4430409.6 287.0978_43.8 C07576 Psilocybin;Psilocybine M_[+3] Unique NA 287.0978 43.8 2 287.1465_29.3 59939744.2 71111948.1 38801121.6 34677696.2 61683293 117638041.4 481017652.5 132659329.1 55189465.5 0 52616310 0 64659556.1 93426573.7 158560635.2 59327827.5 0 90267093.4 114887191.7 76326467.7 6998866.1 3222888.2 420278485.8 0 253351697.3 41750124.3 41804156.4 76509903.4 3673691.7 41875130.5 0 135312608.3 213199705.3 10379732.1 139204308.3 175770474.8 0 242346272.5 67049341.2 121400968.4 49160042.1 0 135629306.8 64838761.2 3639341.8 144344011.8 74919974.2 74025944.4 33352616.7 34002219 101508177.8 65037131.8 42731148.3 39143144.3 91792578.1 313467663.9 19731630.6 23087766.4 107446121.2 43156214 38521331.5 59821131.7 311901973.5 90259066.9 44586886.8 60624678.8 12505004.4 51135761.6 109056615.8 41189376.8 61840133.7 8143175.8 65286740.1 494828756.6 47949463 45465517.1 4291359.8 75139016.3 24506842.7 112834960.2 3272842.2 93338914 73789503.9 98182222 42281136.6 14112667.6 40574150.1 81411740.5 46984914.9 35235407.7 192410365.2 3135640.4 177218731.9 448621885.7 110836264.7 27670688 24693428.2 45046371.2 45478969.7 80961337.9 97239462.9 50102426.2 55758128.7 15035843.6 23236847.9 28660666.1 39001632.9 3387179.3 18854582.4 9775463.1 44627932.5 191416532.1 50457981.9 86033411.4 0 196271940.5 23679728.9 89026181.1 7945364.2 55442798.3 43797698.6 94008562.8 67389485.3 58212055.5 22646980.8 78079345.9 90599347.2 52683312 0 10671020.5 109204516.5 413242997.4 128523722.7 290768644.6 114850245.6 457444821.2 33207638.5 1825034.2 58139441.8 32308214.6 45390902.7 251564271 45025937.3 93758698.2 48853256 81701983.3 60555797.4 60263568.7 86926303.9 95676663.2 19515541.4 29873372.2 19904757.4 0 16818079.9 192216582.6 22262822.3 125810156.8 90770782.5 27479504 214445385 212295284.6 7966052.6 15440476.2 0 379184703 36708339.8 194310005 74470226.7 28998672 13835252.3 98380314.8 203276084.2 25295357.8 32385424.5 94280209.8 12280743.6 22329730.8 43934688.2 53338700.5 95931490 274952122.6 207859197 87039937.5 0 182212120.9 0 118933607.9 32473996 245261464.8 207386396.6 120349776.1 78425095.6 0 0 46138985.5 43461478.4 26795120 119848210.9 76764768 53370844.4 49955520.4 31831318 51719001.7 272995490.9 33860437.1 68155314.4 63307858.7 137721033.9 32097536.4 39115764.4 39916428.9 37717299.1 42060652.4 38748457.5 82746647.9 123421805.5 22993778.7 46124345.5 271848506.6 60670056.1 73951946 56513471.5 54161396.2 43789386.4 497464723.6 34639030.1 41481111.5 63451857.6 138230503.1 21965112.5 141347046.9 52449881.2 69340791.9 52393199.2 84689451.1 38020425 551314142.1 37675030.7 64733772.2 90178679.8 49809938.6 59537924.4 50510056.3 51666334.1 79521146.4 65844043.8 287.1465_29.3 C01516;C03882;C06161;C06348;C06349;C07042;C08534;C09422;C10844;C12167;C16576 Morphine;Piperine;N-(EE)-Piperoylpiperidine;1-Piperoyl-piperidine;(S)-Coclaurine;Coclaurine;(S)-1234-Tetrahydro-1-(4-hydroxyphenyl)methyl-6-methoxy-7-isoquinolinol;1-(p-Hydroxybenzyl)-6-methoxy-7-hydroxy-1234-tetrahydroisoquinoline;(RS)-Coclaurine;dl-Coclaurine;6-Methoxy-7-hydroxy-1-(4-hydroxyphenyl)methyl-1234-tetrahydroisoquinoline;Machiline;(R)-Coclaurine;6-Methoxy-7-hydroxy-(1R)-(4-hydroxyphenyl)methyl-1234-tetrahydroisoquinoline;(R)-1234-Tetrahydro-1-(4-hydroxyphenyl)methyl-6-methoxy-7-isoquinolinol;Hydromorphone;Narwedine;(-)-Narwedine;Galanthaminone;Erysonine;Apohyoscine;Cherylline;Norcodeine;N-Desmethylcodeine M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2] Multiple InChIKey=BQJCRHHNABKAKU-KBQPJGBKSA-N;InChIKey=MXXWOMGUGJBKIW-YPCIICBESA-N;NA;NA;NA;InChIKey=WVLOADHCBXTIJK-YNHQPCIGSA-N;NA;NA;NA;NA;InChIKey=HKOIXWVRNLGFOR-KOFBORESSA-N 287.1465 29.3 2;2;2;2;2;2;2;2;2;2;2 287.1608_68.1 0 0 0 0 10693271.4 1622927.6 0 0 5341423.4 4948238.8 0 0 0 0 0 11248539.9 0 0 0 0 0 0 0 0 0 0 0 3779461.8 0 0 2269923.9 0 2552438.3 0 0 2659551.8 0 0 0 0 2159016.6 0 0 3714011.7 2898458.9 3232677.5 8428191 0 0 0 0 0 0 0 0 0 2267644.7 1757858.5 0 0 0 3285272.5 0 0 0 9787812.3 0 5924546 979849.2 10041271.9 2400931.6 2301597.1 0 0 0 0 2197153 0 0 6008704.3 0 6496484.3 0 0 0 0 0 0 0 7407040.2 0 0 0 5917116.1 0 0 0 0 0 0 0 0 0 4790776.8 0 0 3402376 0 1670108.5 10109037 2376376.1 0 0 1693065.6 0 0 1968102.7 0 0 4340266.3 4838062.9 4852134 2865578.4 0 0 0 0 9296191.5 0 12633997.8 0 0 6783721.1 0 0 0 2290965.8 0 7534156.7 1120856.4 2118316.3 0 4755924.5 7380590.9 0 0 0 0 0 0 0 0 1625454.5 0 0 4937635.3 1871316.2 10166662.4 6740058.1 0 3025828 3498152.7 9121180.4 2216997.2 2306416.7 0 0 3257981.8 3639255.3 5310454.5 0 0 0 0 0 2493902.2 15760022.1 0 3308576.5 1558269.6 4410280.2 0 2784996.2 4222815.2 4138629.2 4827290.6 0 0 0 4579052.6 3911669 11008364.1 2846148.9 3310546.8 0 0 0 0 0 0 0 0 0 0 0 0 2257161.6 12407046 5089428 0 5776241.4 8156165.3 4937146 3844459 0 0 0 0 3443305.4 0 4020105.3 1553713.8 0 0 0 0 0 1420056.4 11277656.3 0 0 2894948.4 1658956.3 7671407.3 0 0 2548965.5 0 3106799.8 2563190.5 0 0 2885280 0 0 0 0 287.1608_68.1 C07624 Abacavir M+H Unique InChIKey=MCGSCOLBFJQGHM-SCZZXKLOSA-N 287.1608 68.1 2 287.1969_52.7 6097550.1 10365129.9 15871260 14864668.5 0 0 0 10341865.7 0 0 0 2399140.1 0 0 0 15801913.4 147156167.8 0 0 0 85520456.1 0 0 0 272484322.7 17153455.1 17663424.4 0 0 0 206813651.7 8160882.8 0 56592045.6 0 0 0 256732480.8 0 0 0 3451466.7 0 0 0 0 15045253.8 0 18269020.9 17766995.9 6026031.8 20233609.3 40290060.4 42179773.4 9638311.9 0 4917019.9 4161324.6 0 0 127784899.6 0 0 5668666.3 102030302.3 0 15334907.2 0 0 0 0 2690074.5 26003172.7 0 40516553.8 42325315.7 1110948.6 21604737.1 27629434.8 6665653.2 755935.5 3438264.3 23752801.4 2820864.2 2013253.8 17943037.9 1431438.2 14277773 0 0 0 0 0 0 4409183.8 19237057.3 255647041.4 35764118.6 33640572.9 23276643.9 12020294.9 17938508.1 17810619.3 31487034.6 2373579.4 0 0 341454265.1 1726877.2 18130588.2 1567065.9 0 0 11879087.9 12686978 0 41189257.3 42161051.5 281355750.8 4882807.8 0 77215357.8 4744832.4 17912433.5 0 45286913.2 9717509.5 3509538 7450923 10888795 0 0 0 0 0 944260.6 0 0 4064815 0 0 0 0 0 0 45318519 23305151.5 23646965.5 2704202.1 5753354 13471982.2 6662164.1 24577210.8 0 0 263653875.6 0 0 0 0 9913685.2 0 3270403.3 0 2811087 0 0 8685801.2 0 0 0 0 9717357.3 19835037.7 13064265.9 0 8616521.5 0 2041521.8 81612730.1 298121.4 0 6799954.4 0 0 9818695.9 114566252 0 0 326495707.4 0 5253151.9 25531139.7 2045720 160298466.4 56657040.1 28858347.2 25357065.9 6493515.8 14526292.2 20754362.2 19547385.4 0 0 0 0 0 0 0 318731148.7 25251270.5 20443647.4 8854165.1 10809202.2 39346351.9 5850250.9 9730620.1 0 7775943.5 0 7291762.9 5607197.1 21489120.6 22457781.4 0 0 64648608.6 26243073.3 0 16041598.2 0 19900438.1 6559654 0 5234555.3 5600640.9 6877633.1 0 342501456.3 5264480.2 7815777.8 10424889.3 0 19248353.3 18313212.3 16683196.9 13429777.7 287.1969_52.7 C11333 N-Acetyl-leucyl-leucine M+H Unique NA 287.1969 52.7 3 287.2047_35.9 23405857.1 35232424.3 27961901 45239783.8 49812980 76337473 39247833.2 35431710.8 47800598.9 89969803.9 35089753.3 39271660.8 38536801.7 23648016.4 37268466.2 30640187.1 33120516.2 64844288.6 62632620.1 61842771.1 56696267.5 41854008.6 57836384.2 47645752.8 50371781.4 34874454.8 30675360.7 60355025.7 48078785.2 37688439.5 54312840.4 46220607.7 102348153.1 63477097 26811096.9 88246672 50109487.2 54052725.5 24417443.6 53948302.5 64785870.9 53274643.9 43077879.9 51371185.9 66385333.3 71070772.3 40952487.6 24162732.3 38532034.2 23600839.5 48411649.8 39612222.7 14883972.2 35899199.3 42850855.4 42230124.7 47558372 47700000.1 81135352.7 70835500.7 54633016.4 38112328.1 36015617.6 40948233.5 51055521.3 81480785.9 57489599.4 55373170.4 89952898.7 81002028.7 42858281.7 35882350.1 45126389.4 28993686.4 31238576.8 29882970.7 34211400.9 49956054.3 30023494.5 44921630.8 66807113.7 35044982.3 63116082 33488140.9 69820478.3 38876705.1 63561554.1 54857507.9 57885335.2 74269181 48176814.6 53706755.7 43942338.5 36264935.7 29237396.1 37127187.9 70832571.1 31284542 13039051.7 43981650.7 24488259.8 41832007.9 32364320.8 43030958.5 61037464.2 72867046.6 59681254.4 27118889.7 46140423.7 55263827.3 53915149.2 45236302.3 48538457.3 30723559.2 77274302.5 38509407.3 44746154 72379859.7 32990001.7 50511709.1 35995950.8 53879480.3 44760429.2 16163079.2 55515045.1 61054265.4 44080643.2 28169240.2 67443243.9 68975523.5 40082775.5 89096938.2 60101022.9 50628229.7 35885697.1 107895539.5 65320494.1 29757417.8 61292627.1 42015657.2 71686009.3 38443933.5 39384099.5 52605697.8 75441171.1 70069532.2 28023189.9 38085529.1 33874735.9 35000311.3 41289042.6 23316549.3 81928976.1 41910911.1 101510774.7 34073714.2 29826754.5 61171634.6 52529211.8 33240842.9 52054034.3 44412237.7 42164127.2 60662241.4 57364278 55749656.1 104319187.4 80513110 55616478.9 31828819.3 48646797.6 28909521.2 58409759.4 37569570.1 33808197.3 22815055.5 44007300 35112452.9 53149348 49884856.2 45421346.4 46771708.6 66585190.9 22008310.2 64433009.9 36091282.9 58234420.5 44520564.8 50234725.6 37097403.7 46889845 44066292.2 87993539 50176293.1 44015284.2 53937776.1 29204126.9 34208984.6 43990330.5 37472331.3 17429794.1 17186316.3 50259486.9 80132707.9 86752849.9 45108909.5 44637021.6 55151728.2 59456536.5 53581746.8 50451509.7 54327680.5 69398067.7 41766863.1 50652344.9 76420558.6 66729905 72428731.6 28789591.1 69822319.2 50268051.6 52467977.1 17750173.3 16944829.8 59171433.3 32082201.1 33721116.4 48824831.5 32741978.5 46001942 71893606.2 50335171.3 35386460.4 41385904.9 0 69746902.4 75338025.4 31049438.9 82923927 43438391.2 36643364.6 46172462.5 47093473.7 28885813.7 31660447.3 39018903.8 34205699.3 287.2047_35.9 - - - - - 287.2047 35.9 4 287.2218_33.3 0 29704347.7 19109706.3 5866337.6 37236165 55228974.3 38208596.5 39900540.8 22908129.4 55700813.8 38455728.1 0 11179508.8 0 38698989.5 12109444 30274412.6 26862118 57482219.7 0 53108749.1 33281284.5 47736021.3 0 35582151.9 42706373.2 0 0 49001789.8 34978385.8 48919651.7 32544110.2 0 0 0 0 0 0 3834910.7 23775735.4 28978786.3 0 16756074.3 19188748.1 0 0 0 14288388.8 36097181.9 0 43972571.7 27143906.2 0 0 0 33160847.7 0 0 0 0 0 0 32338378.7 0 44083588.3 0 59237079.8 0 0 0 41525396 0 36003361.1 0 0 0 0 0 0 0 0 0 0 31982060.8 0 15004883.6 0 0 0 0 0 0 37480528.8 0 28296290.9 0 0 0 0 14098060.1 35651863.6 0 0 0 0 0 0 0 0 0 0 0 0 25220546.2 0 0 0 0 36720265.6 52544866.9 17893727.6 0 0 0 0 0 3125680.3 16807617 0 0 0 0 0 0 0 0 0 3165322.7 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 23705196.7 0 0 29935919.1 0 26397089.3 0 0 4989969.6 0 0 0 7216466.8 0 0 0 0 0 0 0 0 0 25698840.6 0 0 54250475.2 0 60690338 0 0 0 0 0 0 0 0 0 22715076.9 30290125.7 0 52387494.2 0 22526008.2 0 0 0 0 1564750.9 0 0 0 0 0 1561023.7 0 0 0 27147396.4 0 46730308.3 0 45472434.3 0 0 31073037.2 19031360.8 1553470 70482623.5 0 0 0 39600140.6 38838584.5 35440553.8 44057999.4 0 0 32241487.3 0 287.2218_33.3 C14987;C19615 23-Dihydroxycyclopentaneundecanoic acid;Hexadecanedioate M+H;M+H Multiple NA;InChIKey=QQHJDPROMQRDLA-UHFFFAOYSA-N 287.2218 33.3 3;3 287.2371_25.8 2341377.2 0 0 0 0 0 0 0 0 0 0 0 0 905798.9 0 0 0 2935993.3 3691720.6 0 0 0 0 1122779.2 0 0 0 0 0 1896314.8 0 3102657 5831711.9 0 0 3668934.8 2545286.1 0 0 0 0 0 0 0 0 384776.1 1900600.9 0 0 0 0 0 0 0 0 0 0 0 0 0 2313386.7 0 0 0 0 0 0 0 0 0 0 1384910.6 0 0 0 0 0 0 0 0 3365662.5 0 0 0 0 0 0 0 0 0 0 3232268.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2112730.6 0 0 0 0 0 0 0 1981335.5 0 0 0 0 0 0 781708.5 0 5791370.4 1001399.7 0 1087675.1 0 0 0 3142359.5 0 0 0 0 679833.7 0 2899385.3 0 0 0 0 0 0 0 0 0 0 0 0 1306385.7 0 0 0 1811559.5 0 0 0 0 0 0 0 1988701.3 0 0 0 0 2803701.3 0 0 0 0 0 0 864939.6 0 0 0 0 0 0 0 0 0 0 2397151.7 0 0 0 0 2015502.5 0 5609772.1 0 0 0 0 0 0 0 0 0 0 1266123.7 0 0 0 0 0 1122874.3 0 0 0 804143 0 0 0 0 0 2185895.9 0 0 0 0 0 0 1446388.6 0 0 3932581.1 0 1871101.6 0 0 0 0 0 0 0 0 0 0 0 0 4051918.1 287.2371_25.8 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 287.2371 25.8 3;3;3;3;3;3;3;3;3;3;3;3;3 287.6622_67.6 0 0 0 0 2099187.8 0 1157111 0 1888850.7 1666880.3 0 0 0 0 0 1645372.8 0 0 0 0 0 0 0 0 0 0 0 1748489.1 0 0 2552469.8 0 2338486.1 0 0 1973502.5 0 0 0 0 1454817.8 0 0 2705111.4 1579005 2573647.8 2118600.1 0 0 0 6571052.4 0 0 0 0 0 0 2652306.4 3787820.6 0 0 3029956.6 0 0 0 2189830.5 0 1436203.5 3857417.6 2807508.3 1250466.7 0 0 951080.5 0 0 0 0 0 839661.6 0 1046241.9 0 0 0 0 0 0 0 1801380.1 0 0 0 3423736.6 0 0 0 0 0 0 0 0 0 1897677.3 0 0 2870013.5 0 0 3266064.2 298549.9 0 0 0 0 0 1647059.3 0 0 3032217.7 2162922 1224435.7 2499161.4 0 0 0 0 3080429.4 0 4051207.1 0 1932681.9 1790825.5 0 0 0 1614462.6 0 2288003.3 608472.3 0 0 2174391.6 1957150.2 90288.1 0 0 0 0 0 0 0 0 0 0 1083559 0 2965022.9 2114573.5 0 2282508.9 637563.5 2239382.8 2066257.3 0 0 0 892923.6 4888876.2 1456889.3 0 0 1131593 0 0 2498842.6 5275240.7 0 1544352.1 797698 2867537.8 0 2072124.4 1685996.6 2499883.4 2092324.1 0 0 0 1734986.3 1289179.2 3204078.3 0 2650202 0 0 0 0 0 0 0 0 0 0 0 0 2702219.4 2975937.8 3261983.7 2102553.1 1734322.1 1837186.2 4358614.1 1477791.5 0 0 0 0 979410.2 0 1628693.6 2641701.9 0 0 0 0 0 5756422.9 2757086.6 2426363.3 0 0 0 1678410.4 0 0 852500 0 1285095.6 1326829.5 0 0 1640922.3 0 0 0 0 287.6622_67.6 C08185 Triamcinolone hexacetonide M+ACN+2H Unique NA 287.6622 67.6 4 287.8994_61.9 2706241.5 0 0 0 825799.8 1598820.4 3107190.1 914958.1 3583248.1 5573721.7 2142291.2 1384724.6 2337094.5 3124498.7 951071.4 3305237.9 2177590.5 4528830.7 2919585.7 3277008.7 2480350.6 1035502.6 3167742 2024738.5 4270558.2 0 0 0 2544751.7 4294831.7 1997195.1 4073730.6 2298750.2 2165967.3 4692878.8 1283831.2 1322077.3 1477902.9 2196857.3 2933900.2 2516629.8 1658153.9 2373936.3 1204246.4 2314769.8 2075662.1 2368765.2 2472602.3 0 0 0 7727318.6 0 0 1753466.2 3425306.7 2204094.4 2455374.4 3437277.3 2481958 2976332.6 2780674.3 3926492.9 1980778.4 2449979.1 2120224 3504347.3 1797110.4 3899418.4 3384460.7 2102152.5 1722514.1 1416752.5 3324094.4 0 0 1731289.4 1843182.5 2039175 3049042.3 1352594.3 3461448.1 4304453.2 2281859.9 3381566.7 2131840.1 2671009.6 2410117.3 2473315.3 1311682.5 1610333 1482794.8 0 4036744.1 2285431.3 1639109.6 2253610.3 0 0 0 0 0 0 3656874.3 6194492.5 3307840.7 2290381.6 2425456.9 2847544 4612187.4 2945435 2598649.8 2660021.4 1384659.7 3116524.2 2602225.2 1994906.5 1060012.8 2358123.4 2591865.3 1926984.9 2158312.9 3503647.6 0 2395592.5 3099452.8 2264844.3 2391768.3 1679621.2 1787147.9 2582054.2 2255235.3 2687534 2512706.4 2424028.6 1714712.3 1265216 0 2236467.2 973831.2 1178299.6 3560514.2 1211743.4 924799.4 2141074 4930392.6 0 0 0 0 0 0 0 0 3515333.3 0 6652811.7 2147514.7 0 3514078.4 3988543.8 2439798.9 1360775.1 1702040.5 3112368.2 2643159.2 1997553.2 1979121.8 2656700.7 1757309.6 2135374.2 2354674.9 2105076.8 0 0 1901960.7 1982279.3 2538676.3 0 5773740.9 1864498.3 0 1334707.9 1904381.4 2140097.6 2291792.2 2527270.6 1319575.5 2004453.9 3601033.1 1759093.2 1851670.7 0 3133339.3 1650565.7 3505243 0 0 0 0 0 6654197.6 2880628.3 4844274.5 1735900.3 2906116.1 2989790.2 2190179.5 2181514.5 3084123.1 2248254 1602381.4 3230631.1 2648272.1 2816559.5 1635349.5 1510992.4 3012248.3 2420204.1 2690673.2 3081252.6 2045446.6 0 0 1531107.2 3152711.5 3382563.5 929999.8 1652191.7 3503876.7 1849257.3 0 2077788.6 1876803.6 0 1129821.5 2226970.8 2490350.6 1532936.6 2593889.6 2699291.3 623967.8 2147310.7 0 0 0 2022138.9 287.8994_61.9 - - - - - 287.8994 61.9 4 287.9368_70 0 2484143.1 3434624.4 3227829.7 2364137.1 1135157.7 1023192.1 2079297.7 1288521.6 3087021.3 2682272.5 1544650.2 1845548.3 1236510.7 1083999 727263.2 4135930.9 3152299.5 3109514.8 1766144 1657339.7 3726938.6 976980.8 2170680.4 777168.2 4416542.4 3742224.1 2756819.9 3244003 1556599.5 1851522.8 3542792.3 1270404.5 1883259.2 3410567.8 1997945.8 2933477.2 1087412.8 1955899.6 2284275.8 0 2111795.5 1051973.3 1352861.3 1621720.8 1181839.1 1101589.5 1477701.6 3049388 2819578.4 1849261.8 1880888.5 2141905.5 2449805.1 2426378.8 1460849.8 1658405.6 1435487.2 1365570.1 3041075.9 1534018.3 3049633.7 1398826.1 3347296.2 1676645.2 4617647.2 2461251 1650205.7 863902.9 2785623.8 4305231.8 2092099 1557716.6 1167871.5 2555329.2 2583932.1 1163798.1 1311427.2 2515123.9 1076736.2 3502727.4 1092948.9 970059.2 934338.2 0 1108428.2 2025384.7 3529230 1769734.9 4873305.3 0 1877330.8 2659509.1 921649.4 1059603.2 1822354.2 2652438.8 2459337.3 2597060.6 2711477.5 2380972.1 2921899.5 2960212.1 1460168 4113064 1090388 1182876.2 1652854.4 1345181.8 2241046.4 1446933.2 1383500.3 1996750.6 2202775.6 3264893.2 1891583.2 1540169.8 2860904.6 1535874.6 1380901.8 1793304.3 2929964 2506478.9 3221828 885297 1426521.8 0 1680780.6 4760286.8 1942187.1 982010.8 3076389.8 2191778 2543892.9 1060338.2 2396888 1962996.3 0 1391709.5 700752.2 1207388.4 1614461.5 1613846.7 1085152.1 3265979.8 3363874 3371823.6 3148946.3 3660373.7 3438795.5 2214384.2 680256.8 3619702.4 1925510.5 1047057.6 1749940.7 1299463.2 2571758.1 2654880.4 1190390.7 1852219.7 2077575.9 2186465.5 1672105.7 948313.2 3843845 1200407 1461986 826029.6 0 1748373 1109176.5 1526931.8 2478759 1064072.9 1286693.6 2960043.1 1349745.5 2842342.2 1951144.2 1850516.7 2428787.3 1396632.9 1643266.3 2487983.3 2234866.6 1378583.9 2518366.7 2862103.2 880197.1 2091302.1 2062534.2 2714238.9 3363817.8 5803992.8 1478814.2 2800860.4 3660816.1 2646429.8 2228143.5 2553081.2 2027539 1666682.2 1328428 932306.6 1660533.2 3696989.6 1207154.2 1722145.8 1887391.1 1254663.8 2599373.3 3048524.5 1169842.2 2978115.5 0 2280194.2 2066529 1693323.1 1077358.6 2198842 6274396.6 2703925.1 2458955.1 1858803.9 1859699.4 2289621.8 2997832.7 1473334.4 1996156.5 4554051.7 3708847.1 1549510.6 1361594 0 2287068.7 2054325.8 1819768.8 2315344.1 1393752.7 834135.2 0 1629227 1980501.7 1699338.9 2390354.2 0 287.9368_70 C18767 236-TBA;236-Trichlorobenzoic acid M+ACN+Na Unique NA 287.9368 70 4 287.9451_118.2 3182251.4 3856937.2 5609276.8 1744811.5 5793113.5 4358869.5 2423864.6 2005030.8 3601887.4 4146391.7 4442298.9 3275792.4 4229213.2 4539749.7 2915723.9 3695891.1 4902865.4 3316662.4 2572473.9 3498736.8 4374790 4124119.3 3255492.8 4480418.8 5075638.7 4206405.4 2439135.6 2743529.6 4345215.3 3814205.4 3616677.7 4370750 4661713 3112226.9 4149156.9 4042792 4129298 3288033.1 2309335.6 2412824.9 3714417.2 2769518.1 2814465.9 1964432.7 3812413.4 3507965.6 2315272.4 3654006.8 2984043.8 1725749.2 2645968.7 3136693.5 6730184.5 3437477.5 2732387.4 4408263.5 1575187.8 4710097.7 4333126.7 4734729.4 2875807.9 3597526.7 4143965.2 2241808 2853307.1 3539864.9 3448400.2 4213801.1 3317972.6 3127905.4 3667110.9 3412864.6 3182936.5 2875942.3 6845835.4 5056982.9 1950586.5 2982328.9 3647377.2 3057920.4 3430579 2268736 3380667.9 3385056.1 4084266.9 3090483.1 3192848.1 4291498.2 3466006.1 3856331.8 2534148.9 3439748.2 3208521.5 2955841.4 3707385.7 2687586.2 3241786.6 4385412.3 4166817.6 3600313.2 4586333.1 3679308.4 5250923.3 3077835.1 4074521.9 3460143.9 2195361.9 2899126.4 4028193.8 3226236.4 2526629.2 2708704.3 1952233.7 4461397.1 4388756.5 4276608.8 3825614.8 4398034.1 2653047.4 3481211.4 3388616.3 3004636.9 4281657.6 2989671.2 3988307.7 4260853.1 2473591.7 3679485.1 3020364.1 2603347.9 3301899.5 3583278.6 2315663.6 2024188.2 2884008.9 2746771.3 3661572.3 0 2965507.4 3420730.3 4721356.8 3757076.1 2941829.6 3252380.9 5182705.6 4049603 4377397.2 4079658 7034478.6 4890992.2 5985306.5 4115321.6 2998588.5 3538208.7 3632693.1 4783466.4 4097573.6 3114616.9 3994354 3257872.1 3094035 4134883.1 4654977 4304384.7 3982332.6 4349081.2 2263882.6 3863473.3 2532815 3498415.8 3962343.2 4262357.6 4390216.2 4711245.3 3391094.9 4172959 2587209.6 4269872.2 5033750.7 3770156.7 2720084.8 2554313.4 2802133.8 2683037.3 1576797 4792645.2 3409983.4 3171767.2 1816007.2 3540836.9 2224038.5 3949445.8 3627253.4 1403921.7 3106632 3678370.8 3682615.3 3218369.6 1779525.6 7550012.4 4068844 3934530.4 3294596.1 3843336.4 3869773.7 4311646.6 3660327.2 2988732.2 2575521.5 2291576.7 3102965.2 3554247.9 2896828.6 4322803.4 3162525.1 3060342.4 3393164.2 3669381.3 3181710.4 3911088.3 2834967.2 2836409.8 5667614.9 4895164.9 3748628.4 4184775.3 4920166 2530927.5 3975339.8 2173616.5 1988839.9 3100360.5 1749829.9 3780720.2 0 3495397.5 4132202.5 2134731 2542520.5 4191892 3455047.8 2703041.5 2957151.7 4211692 3438586.9 3578031.5 3038905.6 287.9451_118.2 C18775 Benazolin M+2Na-H Unique NA 287.9451 118.2 4 287.9963_57 8672797.6 0 0 0 1930955.7 0 0 0 3850943.7 4468228.7 0 3777459.9 5538524.5 3106987 0 0 1985902.1 1243290.6 0 2845594.8 2561199 5674615.7 0 0 0 0 0 0 0 7870868.6 0 3576484.1 0 1282594.2 4270550.7 0 0 0 0 0 0 2356591.6 0 3265769.9 0 0 0 0 0 0 0 6000139.5 2015229.8 0 1440151.4 3719234.4 0 0 0 0 4929298.1 3504368.9 0 0 0 0 0 0 0 0 0 0 0 0 2515308.3 2256311.2 2623437.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8937330.6 0 1308236.5 0 0 0 2748564.8 0 0 0 2206950.8 3265443.4 0 0 4335975.7 0 0 0 0 0 0 3379859.9 0 4037213.9 2149766.7 0 0 4223831.8 2359532.7 0 0 0 3230544.6 0 0 0 0 0 3102381.5 0 0 0 0 0 0 0 0 0 3320258.3 12433098.6 0 0 3611020.3 3746118.9 0 0 0 0 5371195.6 0 1613681.7 0 0 0 5894786.5 0 0 4298597.2 0 0 0 0 0 0 0 4879374.3 0 0 0 0 0 0 0 4196386.9 2835987.5 0 0 566998.4 0 0 0 0 0 2544840.2 0 4841678.9 3224910.3 5170014.8 853702.7 0 0 0 0 4242405.5 5822526.8 0 0 0 2409362.1 0 0 0 0 0 0 0 0 0 0 0 2728200.5 3084940.1 0 0 2999824.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6993357.1 0 1023474.5 0 0 0 287.9963_57 - - - - - 287.9963 57 4 288.004_104.1 5222121.6 3837860.4 3592726.9 5859383.2 0 0 0 0 3528747.2 8257707.7 3579500.6 5650233.1 9070594.4 3960204.7 0 0 0 4011058.7 3623098.6 9185042.6 8003848.2 6678887 0 5513714.5 0 5987567.7 4255172.4 4222749.4 0 2855378.7 0 0 0 4131495 0 0 0 4428679.5 0 0 0 4568008.7 0 4158536.4 8140439.9 0 4344419.7 4604093.1 6420396.2 3216998.7 35669940.4 13962933.2 16265291.6 15271590.7 1851885.9 2245384.6 978740.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9607353.3 10899477 1367926.1 0 0 0 0 0 0 653871.3 0 0 1376311.2 0 1888523.8 871699.4 0 2069868 0 0 0 0 1088902.8 8880330.9 21562609.4 19416337.5 20256633.5 10444078.2 8954105.2 912518.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 726996.6 0 0 0 0 8218180.1 327912.3 0 0 0 0 2185237.7 0 0 0 0 0 213834.4 0 0 0 0 0 0 0 0 0 0 15231852.2 13556593.4 17250192.7 5041847.8 7545115.5 730392.1 1182689.7 0 4658885.4 0 0 1540996.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8443777 830368.6 0 0 0 0 746560.3 0 701312.6 0 0 1588444.7 0 0 0 0 0 0 0 0 2207373.4 0 0 18625973.5 16028018.5 18317351.4 18954048 8504148.1 13162890.6 0 0 0 2962530 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14457523.1 13088191.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 512307.7 2776852.9 0 288.004_104.1 C10971;C10972;C18832 Isoimide;N-(Bromophenyl)-3456-tetrahydroisophthalimide;Imide;N-(4-Bromophenyl)-3456-tetrahydrophthalimide;Fenclorim M+H-H2O;M+H-H2O;M+ACN+Na Multiple NA;NA;NA 288.004 104.1 4;4;4 288.0172_59.4 2817887.1 2093530.3 2281810.8 2253361 0 0 0 4858328.1 3503480.1 1882675.6 2361094.6 3338259.7 0 3151523.1 3778773.4 0 0 0 0 0 1254704.9 0 0 0 0 2871913.1 2828520.7 1251738.6 0 4191442.6 0 3443534.8 0 3475949.2 0 2034548.5 2741527 329021.9 0 0 0 0 0 1878829.6 0 0 0 0 5008487.9 2934351.1 1386626 2178079.2 3348936.2 3366316 1274397.5 0 3067917 0 0 0 2735907.1 0 1512167.5 3589974.2 2525492.8 0 7403778.4 0 0 1156254.8 0 1773739.2 0 2654123.5 2879547.7 3043157.5 3258966.3 0 0 0 0 0 0 2106669.8 0 2992814.1 0 0 2334322.5 1186132.7 3723511 2188142.3 3419677.1 0 0 0 1767129.2 3033908.8 2626717.8 2186528.8 1987429.1 2971960.7 3149709.6 2021001.3 0 0 3332169.2 1988785.9 3061527.4 0 0 0 0 4865412.5 3892658 0 0 2506253.6 1810611.5 1015057.2 0 4290666 0 2861054.6 2384845 0 0 0 799794.3 2452144.5 3189279.2 0 0 3424800.7 2377038 2646131.8 1625767.8 0 1545444.4 0 4844433.8 0 0 0 0 1480838.2 3170027.3 5329030.2 2959410.7 1542775.7 3246483.4 1129688.7 3572823.9 0 1806925.3 0 2832496.6 2676029.7 2482712.7 0 0 0 0 0 0 3606208.3 0 0 3901426.8 0 5209059.7 0 0 4355638.8 1873606 4745948.7 0 2348083 0 3447375 1443149.7 2371617.6 3172680.3 2771811.4 2042314.2 995701.2 0 2814865.5 2946546.5 0 2877186.1 2635226.4 0 1403146.1 0 984289 3212122.3 4246717.7 2064127.4 1636323.9 3212701 2573684 0 4861539 4926603.6 1259809.8 0 1496318.1 0 2537134.5 2233051.9 0 2409816.6 0 4200980.7 2775535.6 3361685 2388788.5 4133610.6 5296120.9 1843815 2813968.4 3043673.1 3010762.5 1814319.4 0 3870406.6 4994786.6 3157964.1 2107932.3 0 986595.9 0 1060210.8 0 2855109.9 2123883.2 2934399.2 3926050.1 1320344.6 4534234.7 0 0 2573294.7 2747651.7 2403284 2417973.1 288.0172_59.4 - - - - - 288.0172 59.4 4 288.0604_91.1 1172743.8 2349857.1 978850.3 1113684.5 2187496.2 868643.6 0 1461017.3 4924057.8 4094223.5 0 0 0 626899 0 567630.7 846272.2 2306121.7 709759.9 810794.2 592931.1 0 0 0 0 0 0 5772636.6 0 0 0 666250.8 0 978143.8 1247725.2 0 0 808634.3 0 828176.1 0 802688.2 0 2691063.6 1075245.9 1779381.2 1708699.2 1550597.7 0 0 2380412.8 6905187 1055984.9 1522137.7 787133.4 0 0 1041286.8 1701371.7 0 4985034 0 0 0 0 1385637.4 1024313.4 695078 0 1675828.8 0 1063099.3 1040646.3 0 1155896.8 2306006.8 829609.1 1389865.1 1006500.6 0 899878.3 1408799.4 2891579 1905980.4 0 866364.4 1441281.5 783950.1 992999.6 1932470.6 851102.5 0 0 0 1566052.2 0 1506903.1 1168628.8 1780033.7 1636964.1 3296323.7 719825.6 1502213.2 843075.3 0 626327 724126.4 3092792.3 1101815.6 1185778.2 1498842.2 867282.1 636113.6 0 1117453.1 0 0 0 1159341.8 0 0 0 0 1162195.4 1943517.5 501055.7 4427097.7 0 0 1994238.7 0 510801.7 0 0 0 0 416969.3 0 0 1800472.1 943766.9 0 0 0 947016 1886489.3 2600602.2 4591884.4 2818598.7 2349658.7 1215299.3 0 0 0 1031035.2 0 0 0 515407.6 0 0 5668108.6 0 0 698048.7 2136931.4 0 0 0 0 0 0 0 1220353.4 0 3750990.5 0 0 0 2202564.6 0 0 0 797361.1 1807146.6 0 0 0 2503170.6 614738.9 984721.3 542121.3 0 2738901.6 751912.9 0 1248712 1324189.8 1010640.1 1582295.6 1341674.3 1313447.6 0 1614580.5 0 1060339.6 1192126.4 1051688.4 0 0 0 0 7221492.2 0 0 1709452.3 0 0 1053806 0 1126824.4 0 1743039.8 1273316.3 0 0 0 0 0 2663954.1 0 1262615.5 0 0 0 0 1021531.3 0 0 1018830.7 0 929915.1 0 0 0 0 1020918.5 288.0604_91.1 C03506;C05905;C08575 Indoleglycerol phosphate;1-C-(Indol-3-yl)glycerol 3-phosphate;(3-Indolyl)-glycerol phosphate;C1-(3-Indolyl)-glycerol 3-phosphate;(1S2R)-1-C-(Indol-3-yl)glycerol 3-phosphate;Indole-3-glycerol phosphate;Cyanidin;33457-Pentahydroxyflavylium chloride;Chlorure de 33457-pentahydroxyflavylium;33457-Pentahydroxyflavyliumchlorid;2-(34-Dihydroxyphenyl)-357-trihydroxy-1-benzopyrylium chloride;33457-Pentahydroxy-2-phenylbenzopyrylium chloride;Cyanidin chloride;Cyanidine;Cyanidol;Cyanidol chloride;IdB 1027;Aurantinidin M+H;M+H;M+H Multiple NA;InChIKey=COAWNPJQKJEHPG-UHFFFAOYSA-N;NA 288.0604 91.1 3;3;3 288.1187_93.6 2037946.4 666424.6 819928.4 0 2490134.2 0 1050117.2 1539398 783064.4 0 1567676.9 0 1153366.9 0 0 0 867844.9 0 0 0 0 1493884.1 644505.3 1677270.6 1127376.2 1369470.3 420650.9 0 0 1929121.3 0 1346633 0 0 0 1038818.1 0 0 0 606431.9 0 0 1039428.1 0 0 2379815.1 276603.5 0 808604.1 0 1381529.3 727572.4 1632483.3 2606010.8 304752.9 2713225.8 1020371.6 0 1102371.1 1234712.3 1356525.4 2943558.2 2460844.9 434317.7 2343169 808921.6 1309371.4 1584488.2 2016874.5 0 2790302.1 0 952000.7 0 847192.3 1009596.6 1417899 0 0 1198398.6 1261888 1925060.9 1365118.1 693944.1 0 401070.1 0 839676.6 1208031.5 0 1347411.6 0 1351152.1 1056359.9 987844.4 1195368 818089.3 180695.9 1770336.6 1537219.5 1403894.2 848828.3 786859.7 1236336.7 1744398.4 0 1198142.2 0 1181941.1 1720369.4 3219354 1129486.1 2403713.3 1131356.4 0 762917.7 0 950027.8 0 751363.6 961916.4 443389 840264.1 921964.6 0 0 0 659978.7 1307754 820914.4 897060.6 2078788.4 0 955039.9 1146274.4 1360423.4 871218.8 0 892588.1 1299997.4 840009.5 850445 950966.2 0 808820.6 0 0 1911165.2 4026063.5 1633081.3 0 0 0 915422 0 735472.8 0 963166.8 0 0 743188 874547.4 0 540811.6 0 1093208.1 0 1679357.2 2370061 1794120.7 546460.3 0 734612.7 0 482288.4 372781.4 1981741.2 2937758.5 2041695.7 0 0 798681.2 1821245.1 0 0 1268997.6 0 0 1312484.1 475449.4 655690.7 939539.3 1692974.9 0 0 0 0 2816349.5 1369403.2 1714604.6 610850.6 905477.7 2117507.8 998888.6 1204604.7 2011254.8 0 2228172 1229239.4 0 1865733.1 0 1785124 1831900 2478029.2 992330.6 1360210.6 1447268.9 690686.6 846015.1 0 2129878.6 654506.8 0 0 3377192.5 0 2202762.5 974713 1684632.5 701222.1 0 480553.4 410637.1 0 211249.6 676406 1615218.7 1362736.3 1365611 729500.7 845671.7 0 0 0 0 425744.1 288.1187_93.6 C17365 Clavamycin E M+H Unique NA 288.1187 93.6 3 288.1477_25.4 3641934.9 0 0 0 2957945.6 6601307.9 38164961.2 6615674.4 2086388.4 0 4300500.3 0 3775824.1 4080246.6 10410599.4 3152916.4 0 4666853.3 7041854.1 4000812.7 0 1832078 34461930.9 548111.4 15036238.8 0 0 0 0 0 0 7472888.4 13265790.9 0 6051884.1 10606524.8 0 17032576.3 3927305.2 5585198.3 0 0 6876935.5 1882893.7 0 9582113.7 5146674.3 3870547.1 0 0 8212571.9 1779644.3 0 0 4754048.8 22327961.6 0 0 5156422.8 2852350.7 0 3808535.4 20493097.3 4451156.8 5758683.7 1165158.8 0 4309167.5 4346976.2 1827300.2 1599351.9 0 2822828.2 39437831.8 0 0 134204.2 2625632 0 6059062 179748.9 3874571 8742198.6 4214698.5 1174223.4 0 0 3900954.3 0 3731338.2 15442066.6 0 14407313.4 32073722.6 5734817.1 0 2327065.2 0 0 3021659.4 0 0 0 0 0 1042404.3 0 0 0 0 754354.5 10549268.2 928297.7 4525193.1 0 13090485.2 0 5860567.7 0 2935876.2 0 5641682.7 2142956.3 0 0 4688962.4 2322974.3 3438655.4 0 0 9995711.6 28559219.5 6580108.4 11629720 6910560.8 36490053.5 2299399.6 11587986.6 2178490.7 0 0 17279375.9 0 4425841.5 0 4521973.6 0 0 1323997 211640.9 0 0 1908649.5 0 0 11140686.2 0 5452247.8 5704125.2 0 11497149.4 8165268.4 0 0 0 36641970.7 0 9252659.5 3166495.2 1049199.3 0 7149481.3 12927269.5 0 0 5270913 0 0 1636.9 1600027 0 9357166 11996467.9 0 0 9985678.5 0 6675565.4 0 17528724.8 13085490.3 5265884.8 4714687.1 0 0 1580371.1 0 0 3106728.1 3296495.6 1234120.4 0 0 5663677.2 20156720 0 4080036.4 2406463 8127015.3 0 0 0 1141355.7 1795893.6 0 4224850.7 6862394.1 3336491 0 19023432.7 4259020.8 4936581.5 1142008.4 1130913.8 0 36432400.8 1359241.4 0 2570603.5 7754392.6 0 8742604.8 2415948.8 3918586.5 2725806.3 4512587.5 1167908.9 40838024.5 0 3445571.5 4903783.7 1755561.2 3256004.4 0 1150801.4 2952271.9 2882495.8 288.1477_25.4 C01516;C03882;C06161;C06348;C06349;C07042;C08534;C09422;C10844;C12167;C16576 Morphine;Piperine;N-(EE)-Piperoylpiperidine;1-Piperoyl-piperidine;(S)-Coclaurine;Coclaurine;(S)-1234-Tetrahydro-1-(4-hydroxyphenyl)methyl-6-methoxy-7-isoquinolinol;1-(p-Hydroxybenzyl)-6-methoxy-7-hydroxy-1234-tetrahydroisoquinoline;(RS)-Coclaurine;dl-Coclaurine;6-Methoxy-7-hydroxy-1-(4-hydroxyphenyl)methyl-1234-tetrahydroisoquinoline;Machiline;(R)-Coclaurine;6-Methoxy-7-hydroxy-(1R)-(4-hydroxyphenyl)methyl-1234-tetrahydroisoquinoline;(R)-1234-Tetrahydro-1-(4-hydroxyphenyl)methyl-6-methoxy-7-isoquinolinol;Hydromorphone;Narwedine;(-)-Narwedine;Galanthaminone;Erysonine;Apohyoscine;Cherylline;Norcodeine;N-Desmethylcodeine M_[+3];M_[+3];M_[+3];M_[+3];M_[+3];M_[+3];M_[+3];M_[+3];M_[+3];M_[+3];M_[+3] Multiple InChIKey=BQJCRHHNABKAKU-KBQPJGBKSA-N;InChIKey=MXXWOMGUGJBKIW-YPCIICBESA-N;NA;NA;NA;InChIKey=WVLOADHCBXTIJK-YNHQPCIGSA-N;NA;NA;NA;NA;InChIKey=HKOIXWVRNLGFOR-KOFBORESSA-N 288.1477 25.4 2;2;2;2;2;2;2;2;2;2;2 288.1595_29.6 3033078.1 11714398.8 6003313.3 4619267.9 4628396.8 1102557.8 4589768.3 6714042.8 8225772.9 6360041.3 1318047.8 8550491 6291479.3 5364287.4 907448.7 6912976.9 2252364.7 10435797.5 6198142.2 7383723.1 0 2153460.9 4281908.3 0 4496034.6 3998969.8 3468865 3095729.2 2451998.3 2347808.5 1757822.9 7596488.6 6993580.4 1926557.3 6155449 6204958.9 0 0 2068419.4 6439942 0 3194299.7 3448657.2 4408907.2 6067819.3 0 6961307.1 4218027.1 1996670.6 0 1887464.6 7068915.5 795901 1507525.3 4523260.6 2235610.7 1749216.3 1853828.3 9191132.8 0 5420201.7 0 2360000.9 6751599.6 6930769.1 6832060.5 2843706.8 0 0 0 0 0 3529370.6 6917425.2 4366233.4 824197.2 1386875.5 0 0 3157164 2581407.5 0 0 6859537.6 5059359.5 1744245.9 0 8619251.7 10386308.8 0 5264161.8 6978800 3328991.4 6094264.3 7364418.3 5003842 2984788.4 434141.9 3541836.9 5936239.6 4007845.9 1698738.6 2300497.2 0 0 0 7282817.2 0 6901015.6 0 0 2620882.8 0 3349792.1 0 0 0 4276468.3 0 3336946.7 2162449.4 4558921.4 3771660.5 125333.3 0 2648234.5 529485.6 5322555.1 4460505.2 4450527 5700510.3 12350359 0 10466635.6 3982032.5 10214852.8 6426410.5 7036062.1 0 4586035 5606341 4655444.2 2135076.9 4645496.5 3403902.1 0 0 95711.4 3059240.9 8525445.3 1960475.7 2358293.9 3372240.9 4111989.4 0 3318028.9 3225453.8 3867887.7 3572093.6 0 3193472.5 5299852.2 0 0 0 10656509.6 0 11995300.6 0 0 3169507.3 0 4436391.2 2062956.8 1969028.8 2305783 2770213.3 0 0 0 0 5050850.9 13979407.7 0 5550558.5 7298285.2 0 0 0 0 4577281.7 0 0 0 0 3974180.4 2353002 0 3483156.5 4998309.8 516667.8 1075003.9 0 5193298.8 7882927.8 0 0 1674618.6 0 0 4982465 0 2804126.7 2144796.6 3131177.8 5165266.5 0 313949.7 0 8511235.2 4820284.1 0 2736355.9 2166726.9 0 13236292.2 0 0 0 9301990 3479389.7 0 6000554.6 3616098.7 1852214 5650204.1 4649598.8 12077599.4 0 3023758.3 4694025 5337538.2 6192060.1 4031307.4 2492846.8 2593306.1 3418196.9 288.1595_29.6 C06991;C07239;C08526;C09223;C11782;C12195 Etodolac;Ritodrine;Galanthamine;Galantamine;Mesembrenone;Dihydromorphine;Zephyramine M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=NNYBQONXHNTVIJ-UHFFFAOYSA-N;InChIKey=IOVGROKTTNBUGK-SJCJKPOMSA-N;InChIKey=ASUTZQLVASHGKV-JDFRZJQESA-N;NA;InChIKey=IJVCSMSMFSCRME-KBQPJGBKSA-N;NA 288.1595 29.6 3;3;3;3;3;3 288.1601_114.2 3937676.9 10997564.5 11834202.8 12950364.4 3497731.7 2129551.8 4254388.9 7161664.6 4792123.8 4536904.9 6790691.5 5761416.7 1823176.1 2744137.5 2783131.8 4300854.3 1232745.8 4220622.1 4881123.1 4937380.8 1730906.4 2854937.2 2903547.5 0 5523618.6 15487170.8 9472884.7 5257327.1 3555514.5 4665860.6 4688199.9 6046565.7 4528957.2 4818054.3 5525984.3 2836271.3 0 1881844.6 4071957.6 3999606.2 3880289.8 1226713.2 3176156.1 2467165.8 5449334.4 0 4971271.5 4959611.2 11394767.6 11097970.6 13434135.4 9255327 13685548.9 15481259.5 3594263 5509509.9 2559212.8 4904714.1 1705330.5 0 5360058.8 2586104.3 4852880.1 3639183.4 5105593 4296328.8 4239773.1 0 0 0 3094237.8 0 1979281.8 3845953.2 13332370 10068675.7 4900338.9 0 3946531.8 4172284.2 4091368.2 0 5660979.6 2541872.3 4823690.1 4894782.7 4105083.6 5106239.6 1636219.1 0 3802294.9 5012930.8 1280878.5 3737664.1 1981478.2 4152870.3 3625377 10457907.7 11193423.1 10559105.7 12302149.9 10447418.8 9174320.8 0 0 0 5077852 4387289.4 3934359 5020660.8 0 4980342 0 4676631.3 3796579.2 4527339.1 4260444.8 1857279.9 4710817 2074367.3 5309904.9 3891330.3 5166082.4 9072343 2494308.7 4570627.9 1326132.7 3699958.8 4103856.7 3984921.8 4808645.7 4409071.4 4819465.2 5966778.8 3438649.6 4316357.5 3686368.7 22903443.4 0 4678996.1 3663537.6 4819820.6 5280978.8 5009104.8 4513149.9 3869791 0 10666406.1 3835994.8 3247845.4 5035072.8 11002405.1 0 2562685.8 0 1793234.5 1157056.8 2788488.3 2466826.9 0 5496343.7 3191546.9 0 0 4807222 0 0 5051995.6 0 0 3788657.9 0 4389750.5 4941879.1 7241169.5 5025089.6 3719708.9 6282264.4 0 481324.1 0 7779956.9 5570572.3 0 3227396.6 4071412.8 0 0 4754877 3961344.5 4837120.5 0 5275245.5 5051981 0 5563526.7 15050992.4 5552763.5 14663524.5 12681714.8 13241237.2 10308340.7 0 0 3156102.2 0 0 48278.5 0 0 3175087.6 0 3630216.1 1982967 0 4179570.4 0 4632535.6 0 4872081.8 2726584.1 0 13177518.3 10882877.6 0 5292889.5 3107303.4 0 0 4020851.9 4223337.9 5682822.5 4786143 2406818.5 399744.2 2709945 4838348.5 6381228.6 0 3771438.8 5224627.9 4799298.9 3876064.2 9686387.2 7656393.3 5913195.6 4878963.2 288.1601_114.2 C06991;C07239;C08526;C09223;C11782;C12195 Etodolac;Ritodrine;Galanthamine;Galantamine;Mesembrenone;Dihydromorphine;Zephyramine M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=NNYBQONXHNTVIJ-UHFFFAOYSA-N;InChIKey=IOVGROKTTNBUGK-SJCJKPOMSA-N;InChIKey=ASUTZQLVASHGKV-JDFRZJQESA-N;NA;InChIKey=IJVCSMSMFSCRME-KBQPJGBKSA-N;NA 288.1601 114.2 3;3;3;3;3;3 288.2018_58.5 0 1004934.7 2508852 1532461 0 0 0 13487688.4 0 0 0 0 0 0 0 0 19908052.2 0 0 0 14223179.1 0 0 0 40918818.4 8456625.1 4665341.3 0 0 0 29348300.1 0 0 5992171.1 0 0 0 37842166.6 0 0 0 0 0 0 0 0 0 0 8217375.2 7692313.3 0 0 10761079.4 9532073.7 0 0 0 0 0 0 12661852.5 0 0 0 8970643.6 0 0 0 0 0 0 0 0 0 10876680.5 10292319.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26344523.4 9146511.4 6736825.9 0 3888935.4 16645919.9 5058875.4 12079474.3 0 0 0 55236531.1 0 3570322.7 0 0 0 0 4869054.4 0 6622581.3 7722999.6 53080367.2 0 0 12400790.3 0 8669689.4 3706268.4 13397031 0 0 0 2943877.6 0 4690321.9 0 0 0 5191405.2 0 0 0 0 0 0 0 0 0 10946091.1 15365297.9 7255398.1 3425655.9 2540105.4 14522040.8 6503722.4 2923860.1 0 894801.7 40963006.4 0 0 0 0 0 0 0 379710.9 0 0 0 0 0 0 0 0 0 15280918.2 7978108.3 0 0 0 0 22608050.3 0 0 4446853.2 0 0 0 11258768.5 0 0 46512025.1 0 9403918.6 12291988.3 0 29915908.6 6635566.1 14272368.9 15054440.8 0 0 9480194.3 7385164.1 0 0 0 0 0 0 0 54085244.6 4183676.1 0 0 0 6883041.5 2851287 0 0 0 3968048.7 0 0 7949913.6 11789718.3 0 1514505.7 10997502.3 0 0 0 0 3863363.2 0 0 0 0 0 0 41388443.8 2104825 0 0 0 7470458.3 14342652.5 0 0 288.2018_58.5 - - - - - 288.2018 58.5 4 288.217_32.9 56471011.2 40802111.4 57621031.4 50006422 68329610.3 174295552 42501764.2 46808337.9 105472680.8 173058989.9 49912084.9 56541494.2 41201485.1 45245034.2 55222271.5 42161396.4 63618984.3 112520666.1 255078093.6 61474952.7 90942913.8 121096223.7 56577091.2 58098371.1 71223604.7 72458128.8 65823942.9 156107691.1 175147478.4 62745428.6 73769834.3 46124206.2 276259176.6 43068398.4 68017392.9 151113526.5 176060186.2 126898073.1 45224156.2 75917466.3 51393590.4 87592288.6 130703883.6 51133607.9 126591408.8 206502171.7 56459416.9 59024050.2 61099070 70090901.7 47975865.2 52082381.7 79881103.4 77537337.7 134613949.3 39534718.7 60253223.4 116553505.2 53865656.4 80637455.3 103928354.7 86147627 43625662.3 103493023.3 102307397 219613017.2 34156902.4 77306340.3 54239303.2 118218530.5 63131806.6 336578084.3 71678215.8 242915807.6 71035447 87303902.9 115968730.6 79493378.6 76821594.1 83575978.8 87336127.3 61673447.7 123086409.5 38286721.4 53418745.4 34980325.9 61106452.5 50089698.4 160779613.6 60126694.3 46645631.2 56663713.8 35795965.5 88515123.6 44939625.7 67965244.6 118603933.3 76609299.9 77411836.4 43498523.7 32590491.9 65283472.4 64146638.3 41240096.4 128004135.5 108880437.9 90451220.4 205889311.8 53135899.9 103997716.9 86862307.6 49305274.1 156674766.6 59327458.9 91994238.3 151380307.2 142191738.8 45164892.4 147713525.1 76814693.1 44267409.4 111997579.6 70704548 86639619.1 74635716.1 74920789.4 113464808.8 56443066.1 50195222.3 55435032.1 37669526.4 279023305 249024512.8 93848957.2 78376253 102525165.9 57365579.5 35697560.8 63158476.1 56255877.6 55273087.5 224452429.8 46522651 52678548.1 76585336 79997684 80593247.3 77397413.6 28976150.7 34443605.4 82447890.5 64605195.6 61948465.1 43461247.9 78617604 44492260.1 114458286 54057492.1 45284077.7 137278127 87282381.3 45038653.9 46758618.4 74154444.8 122540237.4 289525130 104972330.7 89697567.9 132438322.7 74004396.5 53114729.8 126989406.2 67117473.3 78036393.2 44394626.7 61141480.7 64741847.2 54399101.3 225437261.9 106383690.6 281616445.9 98283237.7 53834735.9 116692373.6 103486446.5 43963426.1 157727423.4 164347238.7 88078940.6 85048617.9 40576026.6 46097002.4 155355859.6 128988118.1 163245589.6 52369691 84059945.2 59085475 31463414.4 44339144.3 48907547.3 60393731.7 146755597.2 80042623.6 69860499.1 92549504.6 116263260.7 32692101.9 80518286.3 102063413.4 64477366.5 57089416.9 124864624.2 35438324.9 122016007.7 50854495.3 173823315 184871641.2 69500182.9 161653460.6 84746589 216587138.4 79006082.5 60348158.3 52792135.9 142617505.9 79891828.9 82378537.4 26388295.3 83800389.1 272887473.4 160931619 84371336.8 49888444.2 30494018 95299377.9 65814248.5 76487267.5 182410682.6 61626083.2 37118816 62060605.5 47659012.2 42320396.3 65248513.5 14204183.9 77014970.8 288.217_32.9 C02838 L-Octanoylcarnitine M+H Unique InChIKey=CXTATJFJDMJMIY-CYBMUJFWSA-N 288.217 32.9 2 288.2536_17.9 8208426 19629519.5 1469637.2 0 1260375.8 0 1471402.4 1275691.6 1375214.3 0 1596585.7 0 1563484.2 1484999.4 0 1426595.3 1493632.6 0 0 3058762.3 1228304.6 1445980 41699237 1469064.2 1494021.8 0 1598687.9 0 1212066.7 1340234.6 0 1478748 0 1436264.9 0 0 0 0 1930094.1 0 1661787.2 0 0 0 1180330.7 0 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1162146.4 0 0 0 0 271746.9 0 0 0 0 0 1716758.4 0 0 0 0 0 281630.6 0 561548.2 0 0 0 0 0 0 870328.4 850451.2 0 0 1169427.7 0 1813883.8 451175.3 0 266832 1788919.4 305532.1 1720063.6 0 0 0 264370.8 0 345311.2 0 0 0 0 612509.1 0 259582.9 415831.2 0 605496.4 0 478167.4 804902 593648.1 526129.9 0 0 871766.2 0 0 912143.4 0 362654.5 296722.8 0 0 0 0 0 0 0 0 1174353.1 0 824660.4 0 705650.1 675875.9 270920.5 170968.2 781490.9 0 0 295312.9 881343 1371682.9 0 0 970687.4 926181.7 1039319.8 0 0 0 0 0 305637 647149.5 0 0 862576.5 978828 461581.7 0 579107.7 0 755666.1 651146.3 1108770.6 857092.4 1213928.5 360736 0 0 0 0 288.9184_291.4 C07280 Rhodanine;2-Thioxo-4-thiazolidinone 2M+Na Unique NA 288.9184 291.4 4 288.922_71.1 2272360.8 1019771 1909118.9 849673.5 812672.9 2108243.7 2767841.5 1288138.1 1361096.8 2224665.4 1063882.8 1795860.9 1132197.7 1629050.7 2439888.1 2600702.9 467895.3 1474808.8 1290723.7 1212166.1 308709.2 1298333.2 1657144.3 1779059.3 2118177.4 700510.8 805299.9 1207942.7 1770717.2 1814974.4 2135846.5 1029714.2 1371309.2 2297258.9 2875059.9 1832223.1 1841944.3 1783165.3 2099048.4 1615663.4 2854154.1 1339152.6 1731080.7 2352503.2 1133928.4 1851774.7 1683237.6 1460048.7 1143905.6 982651.7 453326.4 633986.9 1230697.9 1284136.4 1011310.7 2310317.3 2356196.5 1994310.9 1879269.8 1471334.9 2576304.5 549950.1 2690979.6 1804305.9 1125867.4 2098742 575341.3 1885573 1873415.2 2258512.7 1032212.3 1527443.3 1843683.8 1449099.3 741052.1 1515718.2 1764332 2704319.6 2132296.8 1916625.5 1956676.8 1371321.2 1237673 1028553.2 1483858.1 2549745.4 1928724.1 1444560.4 2394599.6 1120311.7 1602732.5 1404560.2 1145619.9 1353250 545123.3 828795.8 1567185.1 2095796.1 1125147.6 983322.1 2178972.4 1640177.6 1532602.3 1950108.3 1330493.6 2002152.1 1547211.7 1899140.9 1458452.1 1752511.4 1328473.8 1676727.1 1409282.2 1437639.3 1675825.8 1524559.1 1295012.8 1731362.6 1555667.1 1595531.7 1327625.1 1748812.4 1527622.1 1843192.5 1793335.8 1190278.2 4974331.3 1521836.8 1430344.9 1544182.9 1395702 1352874.3 1616325.9 1357217.9 1235643.7 1340821.2 1305615.7 4180530.5 1267185.5 1332006.3 1430369.5 1540897.3 1362488.4 1149199.6 1277876.4 1565054.5 1068797.5 1108163.8 1497627.2 1020464.6 1423438 1660327.2 1066004.2 1815025.8 1785939.5 1427661.1 1495893.2 1487300.1 1796983.8 1241470.4 1150447 1347624.2 1395819.8 1440409.3 1020829.5 1245568 1093382.2 1356743.2 1204626.2 1383958.4 1188942.9 1318464.3 1557983.8 1507271.2 1170854.1 1759646.5 1642431.4 1405420.8 1837661.2 1513574 1739680.2 1500473.7 1725262.3 1274405 1522146.1 1727125.7 1509756.2 1754569.2 1529835.9 1168920.3 1313900.4 1822113.4 1311701.8 1631720.8 1502463.8 1416988.8 2237502.4 5543014.4 1579320.4 2624292.4 1488015.2 1723954.5 1546080.9 1069381.4 1963579.2 1912421.6 1259043.4 1347153.3 1219639.2 2128551.1 1262835.1 1000669.2 1206222.5 1235490.7 1514590.3 1300146.9 1336025.2 1457654.5 1281492.3 1654371.4 1492578 1248350 1419002.6 1604209.1 1469434.8 1587245.8 1294702.2 1723896.2 1601257.4 1392960.3 1486469.1 1678512.7 1714938.6 1511793.5 5312392.2 1407690.1 1510017.6 976565.6 1638305 1221203.1 1432769.1 1452740.8 1239952.6 1279078.4 1236726 884195.9 1520571 288.922_71.1 C07280;C18945 Rhodanine;2-Thioxo-4-thiazolidinone;Thicyofen 2M+Na;M+2Na-H Multiple NA;NA 288.922 71.1 4;4 288.9282_58.6 5944614.8 6903715.3 9729228 10060445.5 13818896.3 10631842 8828378.2 15311118.4 11287800.2 18938974.6 8300702.6 13409510.7 12789348.4 12426815.5 9990972.1 8641704.4 12825995.3 16101862 13025590.5 12819094.5 14200386.4 14814153.8 8167540.9 9442205.6 9248452.4 9762412.6 9353946.7 14737488.3 17020679.7 7000906.4 14065613.7 13625296.6 9667636.7 12227147.5 11107753.6 9272074.8 11129565.7 9123807.4 13278241.5 13887491.2 5410755.5 13145857 10221280.3 11035396 15684360 10279329.2 10818163.1 12556192.1 8973404.3 8860768.2 6405648 8176019.3 11531211.9 11475502.7 13991493.1 9959370.1 11927500.3 12501089.7 6435416.6 12887819.4 12845478.1 10048196.4 11938853.8 11513302 11809629.8 8798384.6 10075486.9 10308623.7 10508206.5 13743095.2 13756193 14038972.5 13976280.3 8856208.3 11491463.1 10914644.4 9341714.5 12342430.5 15626525.3 10593475.3 15275222.9 8012036.2 12063798.4 6355639.8 9500503.6 10694983.7 12055884.3 12027005.1 16067127.5 15225417.1 6219300.7 12694781.7 13041242.7 5669552 7291037.3 14873421.7 15202115.3 8127971.3 8494025.9 5914007.2 5111983.7 7958868.8 8071118.9 9370646.8 11859444.7 10777853.4 10972019.2 14220592.4 8370050.3 13396441.1 11797466.8 9550689.6 15713567.4 15960356.3 12228387.8 16174615.3 10748584.6 14447872.1 11448135.3 12196879.5 11947836.9 14607398.1 15076598.6 7830257.7 9343947.6 10614635.1 6538463.2 13963102.6 11586108.6 15575150.5 8629032.8 13633230.1 11807086.8 10308632.6 10060790.8 9462477.5 10311882.6 0 10643426.6 7573559.4 12648638.6 14823868.1 14089618.7 10082040.8 15386252.1 7719124.8 9934617.3 9483812.9 8500980.8 7208477.2 8751603.7 5145494.4 14905525.4 11160902.3 5529170.3 6999407.5 7549737.3 14678663 16353014.8 9232412.4 12230751.6 13342762.4 10731597.2 10359609.6 9490031.2 14312473.1 9499380.1 10791215.4 9484491.5 6944111.8 9939040.6 10471408.3 11255686 9561533.3 6435620.9 10956666.3 13070762.8 10949626.1 15423282.3 13534999.6 10337701.8 15484196.7 10611858.6 12227825.4 15120439.5 14287008.1 11817395.2 13113148.2 13860279.9 9261316.7 13362863.3 12488647.6 17830690.7 15899253.9 12903517.8 13114751.7 8426422.9 7908871.4 7150017.8 6672393.7 7983817.3 8139925 13595773.6 9133713.9 9017172.1 12274391.4 9605237.2 9971912.1 13423203.3 8600554.6 11039722.5 9127962.3 16173519.8 10638276.8 12370792.8 8968344.9 14787003.5 16641295.3 13919573.7 9653603 14267558.6 12294609.7 8857270.5 8493168 13349084.8 15158921.4 10267891.9 10896424.5 10788291.7 14228453.4 18832863.6 16713654.3 12743312.9 11160190 0 10587434 13895209.1 13350136.8 9368368.3 10267952.9 9129773.6 9183159.4 13483057.2 7444591.6 6973083 6195022.1 6718002.4 288.9282_58.6 - - - - - 288.9282 58.6 4 288.9389_118.7 19258393 38255557.9 29449464.2 32576529.6 28166563.2 29718752.5 26447086.1 24533727 25319215.7 27363024.2 24786581 23434432.1 27301700.9 25388384 25022248.6 26961843.5 24977716.3 26196061.5 23161347.5 22991245.9 24212504.1 25069022.4 23923510 25386325.1 25447833.9 35789886.5 32688557.8 24035568.4 25083371.9 26621162.8 24910313 28654358.1 26647180.2 26716677.4 30171268.9 25836541.5 25461642.1 24892236.6 23519289.7 19542593.4 22985303.5 23917370.6 22112015.4 22350133.5 20984664.4 24828266.5 24668357 24803568.9 31237363.9 26944898.4 36354690.2 45123807.9 25813459.1 28575185.4 23251044.6 27617149.7 25178246.3 25988477.9 26196873.1 24415968.9 25676184.8 27226736.5 28439278.1 25045803 28300138.7 28464949.5 24581566.1 28889800.7 24678118.8 26294319.7 27067948.1 25561840.9 27571609.4 24280765.1 31990208.5 25966652.2 20487342.8 22264732.1 23261833.9 25374687.7 23634485.7 25450054.9 25684024.5 23899344.4 23167825.2 22970829.6 23953082.9 24836622 25003870.4 24115685.7 26796165.1 24078087.4 21951005.2 25213209.7 22880386.4 23048847.9 23744755.6 32118735.9 30407968.7 30241365.8 35150436.9 29704710.8 34559114.7 25485198.2 26323942.9 22242629.6 25423024.5 22127787.5 27287239.8 25010159.7 23621649.4 24004307.2 24261929.5 25402423.1 26685195.2 23236358.1 24524079.2 24156215.9 24845570.3 25457718 26420375.2 25822615.7 27679096.7 34910364.5 24763888.8 24560375.1 20181927.9 25407975.4 24504556.6 22984820.3 25460418.2 25142169.5 25770857.3 24272275.5 24488876 26057688.4 25461075.1 12092123.4 27106837.8 25115791.1 23922940.8 24474628.4 24153466.8 24286764.7 26994349.4 27107665.5 35730788.2 32123614.2 26362294.7 36165376.5 35321213.6 24133752.1 24416786.9 27372666.8 26081908.9 25932553.3 24625918.7 25515660.4 23516189.5 27131014.7 27464907.5 25303804.3 30025679 25055266.2 26907051.2 28585398.2 24756143.8 25233846.8 25183908.3 27604923.4 26649737.3 26726653 23543373.6 36217087.6 25448057.5 24099168.6 25785259.4 23292255.9 23972956 25010392.8 24876517.4 23340348.9 22727016.3 23520450.2 24004694.2 24099372.5 24746413.6 22302679.4 21111987.9 28947171.6 24105848.2 22965191.9 21006405.4 21411060.4 25083017 25578361.3 36685160.7 22088361.2 33028151.8 33400268.7 30571096.5 34053081.6 25594571.9 29059854.4 25348963.1 25917709.2 27689765.4 22087159.7 20565930.7 19772643.4 20747781.9 23555011.4 23258961.9 26377593.3 23724974.1 24716887.2 24362748.1 24603519.8 24200416.3 24044017.1 24810893.4 26491799.5 38243455.8 29766788.6 24510615.7 24590738.6 27003762 24620277.4 25734883.7 25617357.7 25954083.6 24103373.5 24000314.5 24897917.4 12131913.7 25393251.4 28095576.9 25388784.9 25217449.9 27343557.3 25745651.9 27974956.7 25499715.3 28079204.9 29327822.5 27706374.6 26310451.8 288.9389_118.7 C03987 3-Iodo-4-hydroxyphenylpyruvate M+H-H2O Multiple NA 288.9389 118.7 4 288.9389_275 1597822.9 1983149.1 2591708.9 1702631.7 2180293.4 2206547.4 2060974.8 2776574.6 3460043.5 1812830.4 2258370.1 2706198.4 2881459.8 2624886.9 3113863.3 3019050 2829365.5 3210186.2 3129041.4 3021880.8 3021628.3 3757420.5 4088905.5 3049000.6 2631203.4 2917162.2 3370683.4 2117512.3 2828373.7 4490841.3 3446603.9 4844222.4 3865785.6 4157639.3 3272185.7 3726581.5 3341518.6 3608103.7 3505486.9 3396689.3 4394969 4755025.1 4941691 4412575.8 4113817.7 4449021.4 3317663 5274920.4 4967730.3 3690213.4 2399360.3 1886383.3 987812.9 1101430.9 3297432 4214359.5 3912109.1 3173856.7 4086746.2 2972370 3407344.1 3758361.4 3769274.7 3452162.7 3079214.8 3330833.8 4159060.8 2474296.4 3637692.4 3607399.8 3615073.3 3899721.2 3632737.4 3040329.1 1771886.1 1299308.5 2850771.7 3561403.8 3874041.3 3440938 3656923.5 3150012.4 2739209.7 2961152.7 4483159.5 3607824.6 4232301.1 4327706 4421133.3 4884121.6 4453657.6 4037640.2 3496602 4455334.1 4091015.9 3819899.3 3531217.5 1985989.7 1885440.3 1137509.4 1618672 1665988.7 2136201.6 3649513.9 3046711.9 2918166.5 3147886.3 2068325.6 3986204 3661042.6 3596919.9 3043747 2658171.5 4065426.2 2057161.4 3508448.1 3259244.8 4951514.6 2345716.6 3990752.4 4774090.1 3390293.3 4290946 2756960.5 4456462.3 4381611.6 2339290.9 4269382 2832208.1 4051901 4678328.4 3755421.5 3699637 2886333.5 4880845.9 3853923.1 4580576.3 2084236.5 3893128.9 4153183.8 2895716.8 4104596.3 3988811 4218478.7 4368959.2 2813629.8 2060481.9 1973410.4 1261559.6 3204583.1 2843496.3 4368836.7 2999790.6 4543289.6 3562473.2 3537810.6 4475141.1 4392610.4 3860935.5 3444167.9 4754139.8 4553785.6 4746245.9 4820139.8 4854024.6 3961965.8 3824981.1 3290808.7 4326940.2 3971575.8 4190880.2 3094656 2875434.1 2691551.8 3931690.6 4248877.7 3593319.3 3241006.8 4214834.7 3442619.2 3659894.3 2826898.3 2869127.3 2411347.7 1638215.8 2480690.4 1945962.3 2237770.7 2835572.6 3882080.3 1602791 3180876.4 2324982.6 3279119.7 3346896.4 1981516.4 1816467.5 2132315.5 1266478.9 1637492.1 1478741.5 2480509.4 4627602.2 4514225.3 2973886.3 3459189.1 3579014.2 3850110.3 2958764.5 3809832.9 3931288.3 3089255.9 4039262.5 2993006.2 3686247.2 3907106.6 3387155.5 3742415.6 4191928.7 3823340.1 3512339.1 3834175.8 1400787.6 1288142.8 3966119.2 3147295 3920481.5 2885652.3 3355543.7 3811010.3 3505034.3 3456672.2 2649281.7 3591476.6 839179.9 3674318.1 3111671.1 3241286.8 4312743.7 4776171.2 4411095.7 4570348.4 3243186.7 2591026.4 2507078.3 1759036.9 1953374.5 288.9389_275 C03987 3-Iodo-4-hydroxyphenylpyruvate M+H-H2O Multiple NA 288.9389 275 4 289.012_59.2 0 1416043.7 1851498.8 2879079.4 9240142.7 4111929.1 1571662.6 937948.1 1185083.9 1118886.3 1211680.7 3503346.4 2009421.7 0 1753866.2 937404.6 826850.1 1243091.9 1026807.6 1756680.4 1117788.4 2050221.8 2055651.5 953607.1 1788883.1 2561620.1 2572362.5 1116982.8 3216009 1342134.6 1813469.3 1478043.2 1063707 1220442.4 0 1485277.7 1540594.8 2855485.7 1051332.1 1199123 3552739.1 3682336.5 0 2564882.8 3597206.5 1632436.3 1987263.9 2930279.2 2329785.4 2381286.8 1046142.1 1892628.5 3464424.1 3765427.6 370990.1 2230112.8 403613.5 1811646.3 5602215.9 356521 1207834.6 1375222.6 653579.9 1154819.2 574007.7 391578.3 5714131.1 1492792.7 2449430.8 758907 1122715.9 776364.7 3614995.2 2498886.4 3607696.8 4589527 1837410.2 2031728.2 868404.6 3060601.4 1571876.4 1419098.6 2890773.6 1913470.7 2852503.8 1788773.2 2584222.3 566195.2 782376.4 4143641.6 1077694.1 1019865.1 2470593.6 2412905.8 2319685.4 1662061.2 3053539.4 4279397.6 1477178.3 1195612.5 1919001.8 4530597.5 2477902.4 2103416.1 392796.8 1632569.2 0 1245834.3 3700680.1 857281.5 2475441.5 1309086.5 746493.6 4005961.3 1008737.3 2161741.4 848543 1984149.2 457531.5 838492 1390560.6 0 5447370.3 2532478.8 614518.2 3267675.6 0 680457.5 787105.3 3207556.2 1972773.5 4113863.1 1939958.4 1184064 841454 5358799.6 715324.8 0 1302660.3 1586610.9 869629.8 0 3292649.2 3276401.7 1272173.6 2451164.9 2862882.6 3859344.2 1278383.7 1306905.1 2386441.8 1263733.4 0 286129 3816431.2 2107393.4 2320293.3 650554.7 2525943.1 1471788.3 3108279 1379653.9 0 1847846.8 2126312.7 8294389.9 2208654.7 1215055 944087.7 1242855.5 2412946.2 2195551.2 2601814.1 2528235.6 1760556.6 0 886170.1 961588.5 718076.4 5744951.4 1772868.7 832365.2 3685931.7 0 2762177.7 1671376.4 1973155.3 930231 1574592.5 1013688.9 2765780.3 1376379.8 1127238.7 2220345.9 1309299.6 944947.8 3689355.9 2772787 2896366.2 3627855.5 3683818 5916358.2 1820711.8 842488.7 1034786.2 1771073.4 826627.2 780946.7 6063804 1345308.8 1332633 2358192.2 1399422.7 1787194.9 2797704 457624.5 2845428.7 1112680.3 627978.9 3257649 524888.1 1390879.4 3266658 3463009 1449715.9 1613690.7 1147439.4 2976493.4 1394124.8 2409352.6 932631.1 1907785 437279 934692.5 0 1540403.5 2825590.4 1162947.3 2785000.6 0 3007994 0 1215671.4 3075922.4 2519917.2 2123637.3 714598.5 289.012_59.2 C01269;C04205;C06969 5-O-(1-Carboxyvinyl)-3-phosphoshikimate;O5-(1-Carboxyvinyl)-3-phosphoshikimate;N-(34-Dichlorophenyl)-malonamate;Dorzolamide M+H-2H2O;M+ACN+H;M+H-2H2O Multiple NA;NA;InChIKey=IAVUPMFITXYVAF-XPUUQOCRSA-N 289.012 59.2 4;4;4 289.0382_70 1002470.8 1844991.5 1469237.2 1298105.6 633576.7 0 747171.3 1885995.1 206514.8 0 618095 1796224.4 222277.7 0 0 692710.4 0 598961.5 665455.8 0 0 0 0 1013933.2 0 1339943.7 1555602.2 3305229.3 0 630641 1456107.6 1262936.4 1155439 806404 0 1359941.6 1036300.1 0 25194.2 2163068.6 644097.2 0 0 1815060.7 0 0 1898291.4 0 1519913 1080609 1864128.7 903428.6 1283673.6 1061684.1 391276 965755.4 859784 2720341.4 0 846527.7 904579.3 2045708.1 1211104.5 369549.8 506936 376674.5 1000998.3 294115.3 521097.2 776121.8 1695202.6 1908001.9 0 2425263.9 1659612.1 1036936.2 3206201.7 1463504.8 755390.4 1260567.2 1213175.6 260539.9 1487508 1891220.6 410980.1 3024343.7 356771.7 853429.1 1211001.4 2914317.9 851733 1557742.3 510735.5 1497179.5 879096.8 2887965.1 1175858.3 945647.5 1144832.4 1184012.8 1673917 1434316.4 1124857.5 766898.8 549973.2 709031.7 717246 596994.2 514669.6 889278.5 857457.7 623712.4 444338.8 1720216.8 1327207.6 0 798694.9 1968986.9 499332.2 907992.7 0 2178009.4 1538628.8 1014669.1 474387.3 706213.2 2133668.8 1997086.3 1503226 1556865.9 988144.3 1312529 867787.6 552385 2575476.6 929859.6 727805.9 0 283568.3 3284805 1914924.3 0 0 0 754065 881277.3 1013388.3 3938028.7 1995183.8 2162509.1 0 2185426.1 0 2179537.3 1360336 0 674993.6 911988.4 2544508.7 156086.8 0 563269.2 1500210.4 0 451700.6 0 619335.2 1607394.6 0 2179930.6 918980.5 0 1010612.3 823949.3 362194.9 1491366.6 860534.3 1141334.4 484720.8 248170.9 517312.5 0 0 0 2118253.3 0 2088648.6 2634680.7 423069.9 1483430.3 708114.5 1337891.9 1531558 751323.5 461445.5 206767.5 1133531 1026682.7 2484706.4 2583750.6 1462645 1369099.9 873467 2437120.8 0 568291.8 491046.5 1811267.1 2269361.2 1357208.9 900141.3 1443671.3 584486.4 0 674312.4 856019.2 3805946.5 721064.6 0 955134.5 1160599.7 825905 1582985.4 1919579.6 306109 323477.7 877249.6 785958.9 0 830476.9 479653.6 1467522.4 0 0 0 465863.5 0 621504 1264011.8 0 0 0 2071067.4 849486.7 1279618.9 1506904.7 587990.5 289.0382_70 C00299;C02067;C03149;C16745 Uridine;Pseudouridine;N-Phosphotaurocyamine;Taurocyamine phosphate;N(omega)-Phosphotaurocyamine;Spongouridine M+2Na-H;M+2Na-H;M+ACN+H;M+2Na-H Multiple InChIKey=DRTQHJPVMGBUCF-XVFCMESISA-N;InChIKey=PTJWIQPHWPFNBW-GBNDHIKLSA-N;NA;NA 289.0382 70 4;4;4;4 289.118_28.9 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 7159962.3 0 0 0 0 0 0 3429420.5 0 0 0 0 0 0 0 3521882 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4289851.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2192425.9 4456825.3 0 3561091.5 0 0 0 0 0 0 0 55094.7 0 0 0 0 0 4535948.6 0 0 0 5441629.5 0 3708121.2 0 0 0 6223427.9 6378958.3 0 0 5609451.5 8010927.5 0 0 2433234.4 0 0 0 0 0 0 7889433.9 4044911.4 0 0 8299031.1 4198051.4 0 0 0 0 0 12003574.7 0 775230 0 0 5755721.7 6601196.9 4595483.1 0 0 13639050.3 5340493.8 3909880.4 0 0 2715454.5 25748126 0 2330922.8 0 2285769.9 0 8610932.1 4411902.8 0 0 6729673.8 0 0 0 1863851.6 0 0 14742640.1 0 0 0 0 2719079.3 4037286.5 0 6037947.1 3800329.1 0 1581424.1 0 0 0 0 0 0 0 0 0 5135285.3 0 3440176.8 0 0 0 0 0 0 0 0 0 0 748377.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3907413.1 0 0 0 0 14196218.5 0 0 1405852.7 0 0 0 0 0 0 0 0 0 0 958542.3 1388677.6 289.118_28.9 C01632;C04208;C08090;C09012;C09311;C09917;C10351;C10630;C10651;C10901;C11263;C11597;C14085;C14086;C14092;C14303;C14545;C14546;C14547;C14548;C15457;C20210;C20677 N-Carbobenzoxyglycylproline;Z-Gly-Pro;Z-Gly-Pro-OH;N-Benzoyl-4-methoxyanthranilate;Dienestrol;Dehydrostilbestrol;Lathodoratin;Scoparone;67-Dimethoxycoumarin;Arnebinol;Geranylbenzoquinone;Honokiol;Magnolol;2-Aminobenzimidazole;6-Benzylaminopurine;N-Benzyladenine;N6-Benzyladenine;Grepafloxacin glucuronide;Grepafloxacin 3-glucuronide;2-Hydroxy-8-methylchromene-2-carboxylate;2-Hydroxy-3-methylbenzalpyruvate;cis-12-Dihydroxy-12-dihydro-8-carboxynaphthalene;Equilenin;3-Hydroxyestra-135(10)68-pentaen-17-one;(S)-Indenestrol A;(R)-Indenestrol A;(S)-Indenestrol B;(R)-Indenestrol B;trans-2-(4-Methoxyphenyl)-3-(4-nitrophenyl)oxirane;trans-4-Methoxy-4-nitrostilbene oxide;Eugenin;2-Methyl-5-hydroxy-7-methoxychromone;N-(4-Coumaroyl)-L-homoserine lactone M+H-H2O;M+NH4;M+Na;M+2ACN+H;M+2ACN+H;M+2Na-H;M+2Na-H;M+Na;M+Na;2M+Na;M+ACN+Na;M+ACN+2H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+Na;M+Na;M+Na;M+Na;M+Na;M+NH4;M+2ACN+H;M+ACN+H Multiple NA;NA;InChIKey=NFDFQCUYFHCNBW-SCGPFSFSSA-N;NA;InChIKey=GUAFOGOEJLSQBT-UHFFFAOYSA-N;NA;NA;NA;NA;NA;InChIKey=NWBJYWHLCVSVIJ-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=SUTUBQHKZRNZRA-UHFFFAOYSA-N;NA 289.118 28.9 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 289.1615_59.5 2247869.7 3102117 4157735.5 2938832.6 820378.6 0 2064684.5 0 0 0 0 47227.2 0 0 0 0 0 0 0 0 0 0 0 0 0 3534273.6 2862002.8 494227.4 0 668146.2 0 0 0 0 0 5744767.2 0 0 0 0 0 792523.7 0 3030556.8 234296 0 0 0 1803977.1 3228605.2 2935376.9 4399577.6 5698191.3 5619427.1 0 0 0 0 0 0 0 657497.3 2260101 0 0 162288.4 163642.1 1288216 970344.4 556629 0 0 0 0 4254792.7 4509127.2 0 158537.1 0 973578 0 1524131.5 0 1687980.8 0 0 0 0 1384841.9 168451 808991.9 0 335798.7 2195738.8 2239375.4 0 0 3550032.5 3805472.1 4060046 4185237.8 4383298 3937435.7 1503868.9 0 349125.8 1682081.6 0 0 0 0 0 0 0 0 816787.5 0 237836.8 0 246045.7 0 0 0 2878049.1 0 0 0 1140604.8 0 0 334819.6 1149071.2 0 0 261413 0 0 1190884.2 1393332.2 221110.9 0 0 0 1664208.2 0 0 4600197.4 4718380.6 5482939.3 5195002 6247127.5 0 0 0 0 0 1197409.8 922266.8 0 0 0 625089 742974.9 0 0 0 0 1474582.8 0 111416.9 0 0 570451.6 5310647.6 2373277.3 0 2346443.7 0 0 0 1043767.3 0 2627609.3 0 0 0 0 0 607056.5 0 0 1442964.8 0 0 0 0 1790543.1 1100434.1 2778168.8 3870587.9 2378886.6 2687421.1 0 1260159.2 0 524097.9 0 1057327 0 0 1514803.7 1799049.9 0 1442782.9 0 0 0 815643 0 531553.3 0 0 6101714.7 4767141.4 587159.7 0 3957956.6 193346 2592812.7 0 0 0 0 1847022.4 0 0 0 0 0 0 0 0 0 3387243.5 3251834.6 2933281.7 0 289.1615_59.5 C19147 Piperonyl sulfoxide M+H-2H2O Unique NA 289.1615 59.5 4 289.1768_98.8 0 2575206.6 3072510.9 3322777.3 0 0 0 881207.3 0 762542.7 0 0 0 0 0 0 0 0 948654.3 0 0 791444.8 0 0 0 2801312.3 2742157.7 0 0 0 0 0 0 0 1861613.4 0 0 0 987557.1 1160224.3 0 0 0 0 906604.1 0 0 0 1932436.2 2057139.6 3237142.6 3317375.8 2732359.1 3742608.1 0 0 0 0 0 0 0 0 1123576.6 0 1239670.7 0 0 0 0 0 0 0 0 0 2853442.2 2611615.6 0 0 0 0 1107723.1 0 0 0 0 833805.7 0 0 0 0 700950.9 0 0 0 0 844228.7 0 2329994.9 2001179.5 2734420.1 3164317.3 3159070.3 2815110.4 0 0 0 0 0 0 0 0 0 0 1371618.2 0 0 0 0 0 0 762349.1 0 1243725.6 2392684.8 0 0 1995370.4 0 0 0 0 0 0 0 0 0 0 0 0 0 722818.2 666686.8 0 0 0 839682.3 2772996.8 2256370.1 0 1827702.7 965099.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1188625.8 0 0 0 0 0 0 0 2950500.9 910209.5 0 0 0 0 0 0 0 0 0 0 0 917122.5 0 0 0 0 0 0 0 0 0 2222917.1 0 2455234.3 2660200.2 2110026.6 2153911.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 564506.3 0 0 0 0 3006803 2682385.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1769809 1567460.1 1644902.1 575922.3 289.1768_98.8 C10280;C13790;C14186;C18768;C19106 Auriculine;2S-Hydroxytetradecanoic acid;2S-Hydroxytetradecanoate;Prometon;24-Bis(isopropylamino)-6-methoxy-135-triazine;Terbumeton;Secbumeton M+H+NH4;M+2Na-H;M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple NA;NA;NA;NA;NA 289.1768 98.8 4;4;4;4;4 289.2159_28.1 1721189.6 0 0 0 2957987.8 4323426.5 0 3340594.5 9861604.5 7283302 5326377.3 2883640.9 6495160.2 3202337.1 0 0 2646638 4313313 4204283.8 0 0 2908830.2 0 4918346.9 0 0 0 1831118.5 3024538.4 6994245.4 3262016.5 4324119.9 0 0 5215174.3 0 5711992.2 0 3911716.6 3569521.8 6451696 4025062 0 0 6101112.4 4989624 0 3978863 0 0 0 0 0 0 4757580.2 0 6881198.7 7998722.7 0 0 3624957.3 5013725.9 0 5334314.4 4134054.7 0 0 0 0 0 5782915.3 566282.1 3322234.4 0 0 0 0 2553141.9 3730538.9 0 2317231.1 0 4150962.5 0 3857793.7 0 4035860.7 4701760.5 0 0 0 4894334 0 0 0 3410677.5 0 0 0 0 0 0 0 4443992.6 0 0 3724895.5 8084679.1 0 5779522.3 3090336.1 4293652.9 4629819.3 2930908.7 3933126.8 5397899 8318738.2 4422710.7 5766920.1 0 2936250.9 5847192.6 2811298 0 0 585246.6 4266499.5 3102731.5 0 5256483.9 0 7016544.1 2779883.3 5709810.3 0 5348396.8 2605179.8 0 0 0 4606797 8236828.6 3043918.5 2264519.7 4232076.6 0 0 0 0 0 0 0 3212082.5 3268457.4 0 0 0 3085839.1 2713080.7 0 4780862.1 4167562.9 0 0 8198900.7 4669279.8 0 0 0 0 0 5269456.5 3475832.8 0 0 4066157.6 0 0 6575691.1 6216549.3 0 2366368 0 5640030.1 0 3699448.1 6178610.6 9077801.4 3337716.3 0 3152122.2 2415735.1 6739191.1 2543226.2 3881819.6 4619484.4 0 0 0 0 0 0 5610542 0 4235800.8 5855954.9 0 0 2688834.2 0 0 0 6057280.2 0 0 0 5197707.8 4800747.2 0 4572025.3 4270773.6 2943844.1 0 0 0 0 6833690 0 0 2936633.4 8179898 5345852.6 0 0 602634.2 0 3610689.6 3306369.2 0 0 0 0 3574656.8 0 0 0 2323262.6 289.2159_28.1 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 289.2159 28.1 3;3;3;3;3;3;3;3;3;3 289.2203_33.5 12046376 7978124.7 6556648.7 7393125.5 14903206.4 37560354.5 13027072.7 10109520.1 18149018 33870350.9 12166653.3 16082876.3 8865271.4 9854867.8 11731408.7 11034341.6 9304698.5 18176826.9 42070316.8 9224082.9 26767943.2 32880935.7 11047641.3 15194718.1 23219134.3 11801721.8 15281238.2 37316705.2 40819398.3 13115824.5 10536504.8 13459372.2 38710275.1 13500810.1 10595982 21266098.8 21770659 24020115.8 10676423.7 11655776.3 9339161.7 17222709.1 27751844.7 13435092.8 24117459.9 34847377.9 15921296 14400959.9 9592716.7 10740438.4 8288499.2 8843382.5 9010274 12356373.9 25380278.5 5796938.3 9176543.4 18341772.1 7227720.5 18459121.5 22082377.6 24641892.3 4444466 18797959 18465464.7 36950913 6917092.7 17702233.2 14988373 23356269.8 16821377.6 57240064.7 17925051.3 26253128.7 12762645.3 4798424.9 23080686.3 20622319.8 17835631 16296581 24855797.2 16150299.3 27461808.5 7608855.2 17733753.2 6495171.1 18692243.4 13893995.4 35278662.3 25076135.5 8166217.5 16260260.5 7267820.6 17816766.9 5741659.7 18792345 27241792.1 6743378.3 15080128.7 9297937.2 4866243.4 20656548.3 8164193.3 7194929.2 30062205.8 25594403.8 23561220.2 35237442.5 21708639.7 18052494.4 18972071.4 9456465.6 30555305.5 8720533.8 20976231 25435287 17598922.9 10991161.7 19629640 19792357 8610592.4 17472716.2 13701442.5 7519381.6 30534964.3 18810576.8 26071806.2 18371515.9 17610280.2 12876437.3 14001174.6 48165853.6 35364254 21802556.6 21671407.8 22792711.5 17295306.1 14788479.6 16999030.6 153836.7 10147030.5 35638492.5 5402678.1 11649377.1 12789773.6 20650124.3 13753962.5 2409714 6922797.7 8802045.8 12853061 5377207.8 18974193.9 13240608.3 14310306.9 13646245 14751632 14383617.5 11796320.5 27574515.4 19522975.2 15969401.8 8475801.7 17674717.3 19900588.5 56717602.1 21415616.2 14815878.5 30997630 13070418.7 15908193.7 23243035.1 10927687.7 8634885.9 8624046.8 17785373.2 12804962.7 14913805.5 28427763 20862899.9 43097032.9 29207941.2 14109756.7 21929847.7 22764343.4 12503584.6 35891977.7 26438227.8 8868082.1 20729060.6 12200452.3 9595234.6 29995544.3 22227147.8 35142187.1 13576640.6 10439345.9 4627846.7 7469725.2 4026533.5 11783917.4 4034980.5 23344518.1 21982477.2 19101174.3 23709724.1 30350189 15616616.9 18502551.1 29150302.6 15114439.4 20562928.9 23783912.6 2891546.8 15385888.6 8233082.9 26348923.8 23994435.6 13185059 26588099.6 15665228.2 30436008 12240161.7 8134444.4 18208359.9 29841521.9 19818240.7 18020909.4 1962228.7 21023670 35242553 37459868.1 11668678.9 8759869.3 0 8789396.4 13274432.4 10381074 48260618.6 17539068 11186512.4 15331608.9 16793229.6 5324117.9 12858181.8 9708018.7 12626843.2 289.2203_33.5 C02838 L-Octanoylcarnitine M_[+2] Unique InChIKey=CXTATJFJDMJMIY-CYBMUJFWSA-N 289.2203 33.5 2 289.2375_28.9 0 0 0 0 3434919.4 9269573.1 1570896.2 0 3797593.7 4450879.6 0 0 0 0 0 1786009.5 6036466.3 4498630 0 0 16593489.5 3769661.4 0 11373822.8 9905138.1 0 0 0 0 9261482 0 0 0 2043725.8 0 0 0 11731450.6 3308289.8 8861106.3 3014109.5 6696436.5 4025626.7 0 4104161.8 3732698.6 0 3056476.9 0 0 0 0 0 0 0 5745787.7 10096391.4 0 0 11490344.2 0 3581148.8 5529529.1 0 0 5421420.9 0 2981766.6 3834789.3 0 4948593.7 0 0 0 0 0 0 0 1779529.6 0 0 8600222.9 1229541.1 1572605.3 2597147.7 2685877.3 0 4695883.3 0 0 997283.3 0 0 9930043 11137711.9 2789976.9 3257590.1 0 0 0 0 0 0 2794984.1 3354921.2 0 1997359.1 0 3853638.6 0 0 8188976.5 0 0 0 0 0 5726068.9 0 4422493.4 1847052.7 4166043.3 0 0 0 12141238.3 0 0 0 0 1632483.3 7053861.4 0 12495664.4 1684483.6 0 0 261042.5 8917875.4 4916573.8 10155939.3 0 2321464 0 1913931.6 4810496.8 0 0 0 0 0 0 7356863.5 0 0 0 0 2359586.3 1831126.7 13957794.7 0 0 6024077.2 0 0 5299087.8 0 0 8229604.1 0 10770725.1 0 6207627.8 0 0 0 7822663.8 0 0 0 10741960.6 3227544.7 8114781.7 1815134.6 0 0 1218851.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5694953.3 6657279.2 0 0 3947840 0 0 3899796 4085176.7 5285518.5 3121593.5 0 0 0 0 0 7130686.5 0 0 0 0 5143937.4 0 0 1467235.9 4757181.7 0 0 0 0 0 1101677.8 0 2870414.6 0 0 1981282.2 13924928.8 4645641.4 0 0 0 0 0 289.2375_28.9 C08285 1016-Dihydroxyhexadecanoic acid;Hexadecanoic acid 1016-dihydroxy- M+H Unique InChIKey=VJZBXAQGWLMYMS-UHFFFAOYNA-N 289.2375 28.9 3 289.2488_26.4 11603811.7 1879852.8 0 0 1884889.8 3116547.6 3284211.8 5356126.1 3231017.8 4385603.7 7335920.9 369961.4 3479754.4 3242876 0 0 0 4266377.4 0 0 0 2634177.8 2687009.1 0 2593654.5 5118324.6 4731210.9 0 0 0 0 5611752.4 0 5386950.5 0 0 0 0 2024592.6 0 0 0 3172209.9 1505920.5 2730218.9 3580810.9 0 1894035.9 4455191.8 3692619.6 1412695.7 485081.3 2304074.3 0 0 4787175.6 0 0 10538910.7 2371350.1 0 0 5110119.8 0 0 0 1778302.4 3146290 5121747.2 0 0 0 0 0 0 0 0 0 0 0 0 2476609.9 0 1451320.3 1759903.6 1788517.7 0 0 0 0 1095456.3 2563513 689637.9 0 5542676.5 1940382.4 3269607.4 0 3373296.1 2264756.4 344611.8 7476274.1 0 341936 0 0 306918.3 0 4301953.9 0 0 0 0 0 0 0 0 2902982.8 0 4302350 1963200.3 4599345.3 0 3216799 0 0 0 0 0 0 0 5920883.6 0 0 0 0 0 552349.6 0 2252984.5 0 0 3431659 0 1556788.5 0 0 0 0 0 6472151.8 0 0 0 0 0 0 0 2750926.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7507031.9 5241523.9 0 0 0 0 0 0 0 0 2625335.7 0 0 640326.7 0 0 0 0 0 0 0 0 0 4327574.4 0 1838428.9 2407933.2 0 0 0 1905996.7 0 0 0 1410597.8 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 553921.2 0 6850141.5 0 0 0 0 0 0 0 0 0 0 289.2488_26.4 - - - - - 289.2488 26.4 4 289.2737_25.7 973794.1 0 0 0 12188153.1 21050516.9 12141138.4 0 3196132.3 2679905.3 7343695.7 12703684.2 5963636.4 3217781.3 8255353.7 5511892.9 519498.8 21336125.9 8398637.8 33667653.4 3803570.8 7162896 10685794.4 2583699.8 10256087.1 0 0 8563749.7 8561589.9 2704708.3 1694607.6 0 2871861.9 3571153.5 15934561.1 3961622.3 4910943.2 5506946.6 0 13055591.8 979762.4 6407796 25912115.7 8509483.4 2829782.6 14043620.8 9879911.7 2384755.5 0 0 0 0 0 0 4944716 22554822.3 201054.9 2786366.3 2464893.4 18246369 20325072.3 3007791.9 15972714.2 9241953.4 14237203.9 6875567.9 11150203 3406417.3 3918390.9 277104.2 5946377.5 4569544.1 11569637.9 0 0 0 0 7424462.7 8964248.7 25667757.7 0 15427568.3 7158276.4 1656871.3 3044203.8 12294549.2 4872869.2 5353765.2 15758657.6 1266085.1 15295953 744116.5 20015352.4 4752490.7 6532994.7 1974389.7 68816.8 0 0 0 0 1597088.8 0 4602106.2 6322365.4 8935427.2 8052838.6 3840149.1 4841475.1 7010134.8 1851743.1 2663733.2 0 3380684.6 7712884.4 2608992.2 10767302 0 9858439.9 7599626.4 0 0 4385976.5 0 0 14093041.7 2511972.4 3744597.8 5391371.1 9176902.1 6488103.7 8192468 3598092.8 3409764.6 10017827.4 4505015.8 5026745.3 1696050.8 5954803.5 8149601.4 41513414.6 0 1925165 0 25096803.3 6773561.4 0 0 0 0 0 0 20191828 1958015.4 4588917.2 0 3415635.1 2346337.9 906659.1 5467126.6 18424459.2 5426081.8 14314661.8 6079787.5 17089750.4 9219734.1 4658449.8 0 14986183.1 2775335.3 3813738.3 9837720.6 1514617 0 0 0 6424542.9 9458875.7 12625758.9 12803043.1 9520933.5 8514398.9 2285264.3 0 420531.8 6558310.1 4417522 26777140.7 11228798.3 1874876.8 5674616.2 3826043.8 28709348.3 0 6792607 14016562.5 0 0 0 0 0 0 24506828.4 24562681.5 12280360.8 11825917.2 31655862.4 3877832.8 5248031.2 3071573.8 1845965.7 3415208.7 0 4460448.3 383031.4 1110394.3 11390960 15352442.6 10526135.4 6525111.9 7529775.6 26606995.3 456053.9 0 9106691.1 4034540.2 12729639.4 3776654.8 8003878.9 11470687.8 7493840.2 2544599.6 3742563.2 8042331.4 3101426.3 8154438.8 1591886.6 1589702 4893775.5 6894480.1 13294664.2 6255079.8 13942987.8 436772.6 0 0 0 289.2737_25.7 C19133 Piproctanyl M+Na Unique NA 289.2737 25.7 4 289.2931_24.4 9640841.2 9323822.8 4024492 2391584.2 8745163 9253879.4 7912560.3 8804369.8 9879053.9 7852756.3 8579313.2 7784790.1 8811250 7592592.2 9164231.1 9044772.4 9381616.8 9918793.8 8750527 10167390.3 9527229.8 9604558.3 10128401.9 10479143.7 10575887.8 4470321.5 5038102 9788370.6 10747727.4 10149560.6 9607264.2 10241185.9 8954020.9 9831296.6 10807302.5 7810017.6 10366041.4 9105417.8 8156464.3 9365718.9 8682441.3 8326426.1 8628153.7 8532790.2 8744412.2 10080598.5 8656319.9 8814671.6 4617398.3 5364574.9 8124214.4 8393168.4 5872565.1 3882989.4 9870564.9 9071338.2 10717327.5 9647338.5 9512568.4 7687843.3 8247225.7 11300824.3 9410752.2 8725814.1 9139358.2 10977451.4 9321477 8869373.8 9115841.8 10807588 11409142.1 10078533.9 7917378.7 8219852.6 5965930.2 2839858.9 8621107.2 7006297 9677151.4 9336534.8 8991144.8 8948899.8 10692664.1 9829152.1 6684427.7 6553204.2 10034456.9 6855529.7 11281461.6 8828067.4 9649252 8350619.7 8473497.1 9880213.6 9221758.1 9405129.6 9220219.2 6153625.2 6023879.8 7808712.4 8017514.8 3828721.5 5961402.1 8189730.1 9449352.6 9092488.6 8697153.4 9812089.3 7654384.1 9379914.9 9023253.3 9316863.4 9239111.1 8652953.4 9002602.6 7871383.3 5413124.9 7466005.7 9049928.2 8200668.9 7584054.6 9244861.4 8473878.3 4570730.8 10261405.4 8752142.6 13545913.5 7414906.1 8699881.6 7852611 7847254.4 8469955.9 9272522.6 9462994.3 10391997.7 12977596.7 10633586.7 11236931.9 9895886.8 7113000.8 7603512.2 8575163 8414555 8656137.3 11205761.6 9756387.4 5645587 5630561.6 9509118.9 7739764.4 3118531.1 6097076.6 10261200 10637607.1 8751797.9 9443547.5 8845431.7 9654160.1 7541481 9442206.7 6540384.8 8068608 9286090.8 7727749.4 8606255.7 12556976.6 8257468.9 9428645.5 8412101.3 9575756.9 10067459.5 8014599.3 8045294.9 4739135.5 6558947.5 6769141.8 10772234 7110369.4 9462703.3 10453498.1 7170527.2 7985039.8 9261076.1 7632657.6 7771760.5 6812553.6 11108616.3 8070022.7 8756460.9 8508202.1 6458518.9 10708607.5 8239795.9 8259527.7 9790590.6 9244139.9 11321033.1 12307163.7 10739025.9 10728610.9 2377063.1 7752021.1 10026334.8 8866627.6 8560424.1 10160261.6 8154462.5 9524289 8000576.4 10100854.8 10667546.4 7606160.8 8785398.4 11057283.6 10108596.7 8762879.2 8167167.5 9333127.3 9077389.6 9404914.8 9482738.7 7609784.5 5877988 4635539.9 9574654.1 9457293.1 6816259.5 9347032 8344938.9 9690534.6 7948168.7 8690438.2 9534838.4 7948026 0 8084535.1 6682868 8660333.8 8490502.6 9556919.9 8799568.4 8825457.3 9264876.4 4446107.7 4122696 9199403.9 10353165 289.2931_24.4 - - - - - 289.2931 24.4 4 289.8329_185.9 897453.7 0 0 0 1228337.5 1298165.7 1701428.3 1064540.4 1092778.2 1791987.3 1804014.8 1835960.7 1246537.1 1714636.1 1426946.6 2358891.3 2676324.8 2456057.9 964737.3 677040.1 1445369.7 1334350.6 3150076.6 1620075.2 2003619.2 0 0 1851505.2 1305232.5 2777735.5 2088289.2 1048892.9 2993525.8 2203049.2 2945318.6 1098606.4 1876700.4 1658388.5 1736940.3 1958235.6 2462159 2145573.3 1288595.2 683418 955462.3 698515.2 691743.9 1072257.6 511674.3 0 0 0 0 0 169067.8 2379768.7 1374498.7 1670940.8 2673820.9 1275776.8 2033488.8 2018542 1068129.1 1072648.9 1895070.7 1163297.7 1600892 836247.1 1338488.4 935600 1916236 956672.5 544104.6 1054491.7 0 0 982594.2 770668.6 558482.8 1127524 1607982.9 1145732.7 1641611.3 1570765.6 2299852.8 1011246.9 1688902.5 1254316.3 1758612.2 2420281.5 2027869.3 2228170.8 145402 2701837.8 1592724.2 1710005.7 1759880 0 0 0 0 0 0 1726441.7 1198059.5 1363651.9 394179 1179386 2368239.9 1216880.7 511741.1 1438213.2 1263022.9 1330113.2 939365.1 949635.5 1435799.4 3277165.2 1681267.8 1933110.8 2481258.9 941896.5 2142127.6 0 1486414.9 389091.8 1207865.6 1574503 2088189.7 1371567.1 1870537.5 1854635.8 1482447.6 1268854.2 1821401.6 3506230.3 1425742.1 0 2044172.4 1205847.4 1376216.9 719756.2 1306988.5 2088915.3 1635275.3 1041643.1 0 0 0 816070.4 807807.1 1238900.8 1502407.6 2388263 1697861 3533919.5 2875358.7 1433854.3 2221100.8 1782042.5 834594.2 2093965.9 2785574.4 2522797 3134573.7 678482.1 1583217.7 1662230.4 1976932.5 1910625.2 1717928.8 1610829.5 2172993.5 0 1109518.7 2062460.3 1889839.1 1085831.3 1259305.5 1301636.6 537349.8 817333.3 1495407.9 1672859 1142747.3 1365606.2 569462.9 1908866.1 914016.3 1091917.8 1291396.8 1218823.6 989814.4 869626.8 1413806.2 687709.7 0 0 0 0 1255851.5 0 802784.2 2949815.5 1522480.5 1463239.9 1845390.5 1536537 1047204.9 2078629 743672.6 1939875 1366579.4 943196.9 651557 1644728.3 1012996.4 1266049.7 1159182 1396331.5 1502048.7 713754.8 0 0 658958.3 1196370.2 1911439.9 1352009.3 1269825.8 1726098.2 1402305 1572425.7 1101181.9 1441252.6 0 26082.1 1640597.4 1042055.6 3315990.1 1847098 2191091.7 2673803.9 1551464 0 0 0 2579025 289.8329_185.9 - - - - - 289.8329 185.9 4 289.9268_42.5 4131567.7 4312390.2 3361617.6 2107556.6 907513.7 2138982.3 2621997.4 1162668.1 1139201.2 1237238.2 809293.5 2223258.9 2115885.1 2532123.8 0 3565597 1955777.3 2902065.4 871284.1 44836.9 5209689.4 216143.4 318699 1085601.1 673661.2 2560123.8 1988180.2 1839274.4 630490.7 571387 2972605.8 852194.3 485238.4 1921791.1 362166.9 3776.8 1058874.6 75518.6 4006881.8 0 350841.4 429647.2 570777.9 246.3 1688235.6 2120660.7 886549.1 571300.3 1629030.2 1806296.7 1710663.1 6694092.1 0 1036809.5 760135.8 804209 381939 852410.4 1752749.7 404205 780444.5 767112.3 391642.7 1297439.4 0 731811.9 1038248.6 416080.7 2127445.4 1683612.4 1863991.5 321939.7 2105699.2 383750.3 0 2987349.8 1318561.8 722319.1 1394801.4 3500384.5 1083435.2 401366.1 355253.7 2612089.8 1742892.1 329453.6 377096.8 1720243.4 396833.1 711933.4 1464926.1 785446.1 0 1503596.5 3765860.3 385810.6 393733.1 1916482.5 0 0 0 985956.9 0 1519679.8 1876816.6 72511.9 85108 3170375.8 1560878.5 2687253.5 1909796.3 531781.2 65684.8 1434304.7 991545.4 780251.7 0 576879.3 71299 0 1859404.2 1109523.5 2415927.8 711977.4 814556.2 0 1162211 867509.3 576162.7 2798463.7 0 350849.3 2549030 1166983.6 575895.7 880088 626624.2 2341198.6 1124580.7 684186.2 953061.6 2802994.9 0 0 1088292.5 919257.2 0 92267.7 5480542.4 5272756.5 1776495.2 488887.8 2066724.6 529601.7 985488.1 2571591.6 973382.4 1704037.5 2209722.8 1021813.6 981303.8 1722823.5 905471.6 627173.5 1319924.4 1393823.8 867842 328363.1 593765.1 1148384.1 327733.6 652256.7 383249.8 5752465 0 313858 2062849.3 316928.7 675841.8 941749 344413.7 1617691.5 732577.7 0 587023.4 319975.9 307598.6 1425166.9 1457255.2 691060.3 2568490.4 1373835.4 4243804.2 3663641.6 646200.2 897375.8 0 1309643 288564.8 138790.6 0 0 297737.2 2289707.6 115474.9 93372.9 1844901.3 367468.9 1796611.5 2464103.8 107975.7 971059.7 550960 101806.3 1386257.4 896730.5 2723222.1 3979473.4 0 5187052.5 1861074.9 1106958.1 99585.1 986864.9 0 2596052.3 1161071.5 120000.4 2308107.6 3762773.3 1152118.7 1511622.5 1310627.7 906208.8 2179050.2 129102 1403441 1327875.3 374709.4 599733.6 109018.6 1355064.7 3388203.5 0 0 1991341 463459.7 289.9268_42.5 - - - - - 289.9268 42.5 4 289.9291_99.8 359551 1879561.8 4519695.5 1409510.8 264934.3 2649296.3 977597.4 0 0 0 0 1907169.1 724926.9 454272.2 564676.6 696591 1022372 694298 0 0 823803.3 0 1022638 1411760.8 970039.6 982960.2 1866343.4 0 0 627246.8 1348988.3 393574.9 458893.2 1170247.6 612168.8 0 1534099.6 674934.3 1091071.5 1596994.4 790741.9 771311.7 1080152.9 0 0 820315.1 834907.6 961826.5 1150126.6 2978195.6 1116361.8 0 0 0 0 592130 0 0 1353501.2 73733.6 0 1635637.3 338469.6 0 0 0 0 1856244.6 2352053.4 0 1306618.8 699157.8 151121.9 0 0 0 1201598.2 0 0 763178.3 0 0 0 1383940.6 0 359079.3 0 1588024 0 656959.3 1098533.9 0 0 1312501.4 1808882.8 0 0 0 0 0 0 0 0 0 837129.9 0 0 0 1769490.1 0 0 0 0 0 0 0 0 0 571325.8 546646.1 0 0 1492498.7 0 0 0 0 0 0 0 0 0 0 0 523478.2 551391 0 0 0 0 0 0 0 0 888266.4 0 0 0 0 1323070.6 0 0 1007544.1 0 1130346.8 1421306.3 0 1117184 623631.4 896643.9 877643.4 0 851855.9 0 0 1014815 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 886002.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4219228.7 0 0 0 0 1902971.5 0 0 1154669.5 0 0 1700160.6 305541.8 0 0 607421 0 0 0 0 0 1229561.7 0 1639243.6 0 0 0 0 2939763.5 0 0 0 0 0 0 0 0 0 0 318337.2 0 818980.8 0 868406.9 0 0 0 0 0 289.9291_99.8 C18238 cis-Chlorobenzene dihydrodiol M+ACN+H Unique NA 289.9291 99.8 4 289.9727_61.5 0 95544.4 0 0 2352431.3 0 1353364.1 0 0 747437 0 0 128620 1476111.9 0 75227.8 0 0 99634 100512.3 890100.5 1722146.6 839003.2 795817.1 1508694.7 0 0 110033.3 2236768.2 0 1361098.2 0 0 0 0 420574.4 597253.6 56319.1 1547354.4 146871.7 0 1335073.8 944505.6 1281831.7 1683676.5 910613.1 2060071.5 2212732.5 0 0 78261.2 0 0 0 435567.9 562084.6 1374841 660597.5 0 1407025.5 611866.8 0 769827.9 482342.5 944388 1857082.4 807357.7 1754217.5 0 1921608.4 0 0 1397975.3 0 0 0 356036.9 1641272.1 796661.9 0 0 1791079.3 2559888.9 622087.2 1426978.3 0 2004985.3 3022260.5 1538232.8 1282432.6 0 542139.1 0 0 1169691.1 1548007.3 0 0 0 0 0 0 0 511515.8 0 141335.9 1813634 835353.8 0 2009309.3 2069397 483911.5 1153934.1 1075581.4 779721.5 736101.5 1063346.7 1522798.6 0 1266187.6 1418985.4 89396.6 0 81862 167150.7 84249.6 127736.5 1578450.6 65044.2 1812639.3 1501450.1 743066.9 1335614.6 99936.4 0 0 498912.3 0 658666 2969986.2 2232350.9 882712.5 2350239.5 692215.9 0 759579.5 0 0 353686.7 0 304368.3 229774.1 257829.9 259047.7 2140242.7 241348.6 780571.8 1706179 291778.9 229766.6 2017883.5 1418572.3 243509.5 1817129.9 1126031 2262654.5 237311.1 861660.1 0 1049781.1 1926493.1 2295387.7 224561 0 233161 1354049.6 1264926.5 1531279.7 263393.3 0 1491627.9 0 0 1708467.5 246807.4 273531.2 247768.2 1762892.6 237638.4 1624180.2 239262.9 275480.2 320190.7 1286552.3 1042433 900094.9 236132.6 255275.2 0 0 0 0 1826944.8 0 448547.5 2296430.8 190193.2 1499633.5 906186.8 1005076.1 0 2570795.7 0 136285.7 936381.6 1018513.6 1654093.6 1211845 2459858.6 1251158.5 230535.8 998527.2 0 0 1942997.3 171459.4 0 193030.6 0 734299.7 245273.6 0 1865923.1 820607.1 0 722132.1 0 160506.1 180847.2 228852.3 1072877.7 934823.4 225395.4 0 194542.3 0 236141.5 289.9727_61.5 C03822 26-Dichlorophenolindophenol sodium salt;26-Dichloroindophenol sodium salt M+H Unique NA 289.9727 61.5 3 289.9755_68.3 5235980 4279955.7 5362088.6 6554369.9 4756891.5 7216229.5 6703099.8 6248641.1 6019461.5 5835741.7 7897001.3 6671441.8 5832684.1 6622639.5 9444966.4 6139577 5862308.7 5711587.6 6951744.5 6671466.4 5849542.7 6309223.9 5710929.7 6063460.1 6228029.3 6070242.5 5061627.4 5921218 6954389.1 7352307 6411519.2 6533509.4 6175875.6 5174838.5 7422625.4 6323592.8 6769157.1 6669366.1 7209565.7 6354601.1 5307343.9 6264675.8 8855197.9 6189074.3 5950020.9 7856240.6 6182030.3 5460328.7 5075222.4 4828528.9 4189856.4 5410348.5 5120798.1 4951999.2 7469395 7057293.3 7109393.1 7356725.2 7161014.4 6708458.9 6864108.8 8912428.8 6668387.1 5396280.8 6941830.8 7175214 5366447.3 6399741.4 7421426.9 6761305.3 7762656.2 6039489 7181015.3 7243689.6 4788577.2 4849926.9 6443618 7858332.1 5514022 6938289.6 4745874.6 6694113 6445562.1 7133407.6 6773076.8 5219283.7 6946839.6 5290970.4 6629559 5096055.3 5977123.7 4687923.4 5377833.7 6130813.1 6960868.7 5136060.9 5608490.1 5570537.7 5120924.4 4690171.5 4590158.4 4471182.3 3926869.8 5961806.5 6855689.4 7511508.8 7795271.5 6198418 5199853.3 7552944.2 7014444.7 6474004.1 7124032.7 6040403.6 7011276.4 5656499.2 5276487.7 6017560 5645901.8 7123092.2 5464615.7 7346883.9 6555961.2 5310833.3 7386717.3 4979274.1 7138698.8 6676260 6280729.8 6385714.7 6387353 5114733.9 7794773.8 7668830.8 6229015.5 5198375.9 7581285.1 0 7220602.9 5237024.1 5796410.9 5450868.7 5759071.2 6454925.8 5620263.9 6768638.1 5546253 5463754.8 6200598.3 4994862.7 5224949.1 3892957.2 5297930.4 6188540.2 5913489.2 5843818.2 7146964.9 4893154.6 4327739.1 5489717 5992005.5 6031569.2 5747481 7186035.3 6662133.7 6917850.7 7401615.2 8261020.7 8068450 7861922.3 7277215.6 6672067.2 6411605.4 5513275.4 4533125.1 6346709 6590817.1 6369020.1 6457550.4 6420412.6 8403099.8 6480495.5 8373122.4 6803899.8 6306699.8 7236738.5 5991555.8 6123352.4 5947661.1 6205058.4 6098045.2 7036788.5 6765036.1 6436355.1 5901965.3 6159693.7 5394885.8 5596908.8 4543754 4788513.7 4740575.1 4517040.8 7034301.2 7445051.5 6655854.3 7490723 6120810.7 8732462.2 7083613.6 5526892.5 6021593.8 6029558.4 6115380.8 6736717.5 6622866.6 6205589.6 7477599.2 6514796.4 6073471.2 6688807.8 6602646.5 6376607.9 4818939.7 6294461.5 8336067 7182560.3 6526138.8 6631509.3 8207890.6 6070431.4 6167497.5 5025021.3 6641908.5 7788905.5 0 5927111.7 6055003.6 7057236.4 5156574.6 7686344.9 6394526.9 6437482.7 6436007.3 4652425.3 4567337.8 4866894.9 5570133.1 289.9755_68.3 C03822 26-Dichlorophenolindophenol sodium salt;26-Dichloroindophenol sodium salt M+H Unique NA 289.9755 68.3 3 290.054_70 237888.9 0 0 0 329540.6 1239518.6 677288.7 898897.4 910131.3 849020.5 0 1111638.2 950071.1 1194363.2 1468565.8 1011057.9 1028948 588575.5 0 561006.8 252237.1 658165.5 1205834.7 0 524916.7 0 0 1210108.7 848580.2 0 1567674.7 1621889.6 0 247873.2 1609722.2 0 0 580301.8 1314483.6 941943.6 681728.3 1108645.6 1695952.5 545736.3 546311.9 1184705 995879.9 433832.2 0 0 0 0 0 0 709595.4 1951867.9 866975 1132067.3 550667 528985.3 434717.6 0 1160340.5 445158.4 0 1794601.1 1687153.3 1643221.1 816272.5 1248759.8 0 906642.6 662274.4 991934.1 0 0 327174.4 836874.1 944677.2 947383.4 0 1291383.1 944905.1 1258373.8 576112.2 918068.3 374227.2 562088.1 1041238.1 1527950.3 751921.1 0 1074566.4 996700.7 885367.3 429927.4 803165.8 0 0 0 0 0 0 646354.7 915345.2 674181.8 720171 941392.7 343208.6 897114.6 1537918.1 641956.8 1007688 645338.7 0 819672.7 0 0 717456.4 700201.3 0 0 457257.4 0 573097.1 743269 1406514.5 727856.9 0 1904156.3 1959352.7 0 1193188.6 859749.5 1114301.8 0 772493.8 0 817514.2 385332.3 833393.2 576200.6 417157.3 774987.7 911105.9 1176146.3 0 0 0 0 0 0 1206167.4 0 756160.3 594401.3 246174.7 795743.3 829515.2 417349.1 965901.5 992692.3 0 1046444.1 0 1231927.5 1006205.2 509733 0 612470.5 944661.4 1029035.7 757288.4 0 0 0 0 489174.2 1497384 991049.8 0 673489.1 663149.6 752190.3 2079072.4 1275511.6 196731.3 1108189.1 875046.3 1265990.5 927914.4 879739.3 972143.2 1355212.9 452756.7 627998.8 0 0 0 0 2791850.4 0 518476.3 693857.5 1457850.4 932961.6 1326980.3 823786.7 1173300 0 0 463691.3 844761.4 807255.4 1094492.9 1435871.4 775551.6 760665 696923 631392.6 1280934.4 863272 0 0 1013990.2 1030172.9 0 0 604541.2 554223.2 662132.8 1397943.2 871424 604128.2 0 672343.9 513657.9 945103 0 802919.6 613872.6 741564.5 636727.9 0 0 0 0 290.054_70 C16635 5-Deoxy-5-fluorocytidine M+2Na-H Unique InChIKey=YSNABXSEHNLERR-FIVUIVLSNA-N 290.054 70 2 290.067_95.2 2475383.2 4439207.6 2493396.9 2383775.5 1791728.2 2769350.4 3788877.4 1192041.7 2337822.6 0 2812954 1884016.5 1666347.3 3525014.4 2195675.6 1569679.2 2354403.5 856093.2 2272286.7 2544019.8 2978280.1 1250855 2867642.1 1459509.5 2637946.1 2982416.8 3939020 2228926.2 1622983.2 4373073.3 2876349.3 1233026.5 1876127.8 3481399.3 1403190.6 1456669 3108915.1 1478653.5 3668141.5 2142005.6 1836144 1822523.6 2235776.7 1578031.2 1447780.1 2126640.1 2307681.7 0 2270131.1 1930622.9 4727089.1 2089017.3 0 3337647.1 1027772.9 944996.8 3904917.8 2269531.4 2051413.8 685718.7 0 0 0 2724010.4 3445077.8 0 0 2451114.4 2624337.2 2497299 2731342.7 1173514.8 1472181.6 2852549.4 1055131.7 1500066.9 959026 2514621.7 3047373.2 4330188.4 2541755.4 4228974.9 2971042.7 915608.2 1396753.3 0 2009859.3 1969637.2 1944745.1 3833815.2 4169312.5 1524778.8 1322127.4 4693814.7 2765640.7 3031197.6 2005697.4 3863552.7 1041330.8 2566267.6 2785879.2 1090468.2 1643879.4 5086473.9 4272196.6 2023813.4 3759117.2 1709458.1 4894070.3 3406164.8 3978473.6 1773081 352653.9 1814904.6 3604212.3 1786456.9 2941409.6 2723247.6 2177740.3 2921350.9 1692953 3920031 2423971.1 1871095.4 3067681.3 2279291.9 3488503.8 3547193.4 1826265.8 3303840.5 2432352 1771182.5 4947182 1968578.5 2297317.1 1745513.6 2320990.4 0 2155572.7 969560.3 1875049.7 1524516.6 1698796.4 1104512.3 3494946.2 3364536.8 1312075.5 1488079.3 2605188.1 3419677.7 2262379.6 1176202.9 1583127.3 1875625.6 2058815.9 2690237.7 3527076 3758715 2625060 5769499.4 701086.5 2806693.3 1498380.5 2558871.2 2912884.8 971779.5 1766430.6 1724330.1 2249293.1 4219176.7 3304662.7 3937563.4 1960148.2 2222457.2 2038782.8 2985130.9 2385137.6 2607826 1801032.2 1620386.9 2132914.5 2723564.1 926546.8 3542576.1 2167268.1 2299951 1609422.5 1840377.5 1246653.7 3027328.1 1624508.1 1061948.5 967006 1030776.9 3593253.7 1250219 4152360.7 2956748.6 4218203.8 2583531.7 2198755.7 1610126.8 2930388.1 6619333.8 2097109.2 2940383.2 2383650.9 6358891.1 1531056.7 2032365 1924892.1 2135216.5 4638773.1 1636829.9 2238341.6 2612947 2365428.3 3320590.2 2587403.3 1632214.3 2810770.9 1782822.7 1384161.5 1327407.7 1957465.6 2107995.9 1711272.5 2058636.3 1844061.6 2171544.8 2673188.3 1955017 2251955.8 1544045.6 0 2966831.1 1248169 1303938 3021961 3456368.6 1515141 4035494.2 2724818.9 2092876.9 1871080.6 2635125.5 1911051.6 290.067_95.2 C08478;C11184 Dianthramine;22-Iminobis(4-hydroxybenzoic acid);PMEG;9-((2-Phosphonylmethoxy)ethyl)guanine M+H;M+H Multiple NA;NA 290.067 95.2 3;3 290.1007_99.3 1445428 0 0 0 1401555.4 0 0 0 0 0 0 0 784689.5 0 0 0 0 0 0 0 0 751521.6 453125.9 0 0 0 0 3153834 659996.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1199514.8 977090.7 0 1215516.5 1368897.8 0 0 927582.4 0 0 0 0 1131694.1 1564732.3 0 839656.3 0 824004.8 0 1040110.8 0 0 1146748.8 0 0 2139175.7 1212128.5 0 0 0 809520 0 0 0 1198637 0 0 594632.8 1192571.6 1831046.3 946517.4 0 802288.1 0 0 0 0 0 0 632815.2 931708.8 0 0 0 0 0 0 0 0 0 0 0 0 0 599582 0 1431547.2 0 844875.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 621287.7 0 535712.3 0 0 0 0 0 1352525.6 0 463377.4 893451 0 1249817.1 0 0 0 0 0 0 0 0 0 1231005.7 0 0 0 948799.2 0 423766.5 0 0 0 0 428091 0 0 0 0 0 0 587211.7 0 0 0 0 0 0 0 0 1271603.1 0 0 1177242.9 0 0 0 0 0 0 0 1108434 0 0 0 0 0 0 0 0 0 0 0 1353783 0 0 0 0 0 0 0 0 0 0 0 442745.3 0 0 808075.4 0 0 0 0 1460337.2 869550.2 0 0 0 807719 0 0 0 0 0 0 0 350804.3 0 1475531.9 0 0 0 0 0 0 0 290.1007_99.3 C10631 Acronycidine;Furo(23-b)quinoline 4578-tetramethoxy- M+H Unique NA 290.1007 99.3 3 290.2773_26.4 0 0 0 0 1856622.5 3674463.5 1658857.8 0 0 0 962946.6 1484580.3 9024081.1 0 696140.8 0 0 3236872.9 1124006.9 5647528.4 799281.2 285934.9 768761.2 771508.7 1774069.6 0 0 3425300.4 4067637.6 180001.3 0 0 0 0 561120.1 0 3907357.1 0 0 2285502.8 0 1414345.8 4100359.4 3092093.3 0 2820459.5 276120.4 0 0 0 0 0 0 0 4954667.3 2241046.9 0 0 0 2676757.2 2787091.9 0 1074055.8 1353005.1 1609618.8 0 1169653.7 0 0 0 0 0 1323402.2 0 0 0 0 9211688.6 2108729.1 2504787.5 0 1344161.3 4030857.2 0 0 546431.2 0 0 1629328.7 0 2127796.7 0 2588570.8 0 0 0 0 0 0 0 0 0 0 0 649291.1 0 668867.6 0 0 0 0 0 0 0 3390624.7 0 730807.2 0 2753263.9 1073619.8 0 0 2655562.6 0 0 4392096.4 0 0 1167131.9 170577.6 169868.9 0 0 0 734769.7 0 0 0 0 0 6913064.5 0 0 0 3814243.7 0 0 0 0 0 0 0 2213013.3 810132.4 1488184.9 0 0 875763.3 0 0 1989029.1 1347654.8 1760946.2 0 1643106.4 5944236.2 0 0 1296339.7 0 0 1803384 0 0 0 0 0 1170890.8 1883476.8 1661736.6 1327135.4 1215771.9 0 0 0 0 10964757.8 2713473.7 1403240.9 0 1049400.9 0 2842878.8 0 6669882.5 1406704.4 0 0 0 0 0 0 4867382.3 5024446.9 1722033.8 1954523.3 7833387.8 0 664907.9 614680.1 0 0 0 1421052.6 0 0 2795627.8 2788167.7 1399064.6 1713386.1 1663978.2 5839342.1 0 0 1511661.5 353295.9 2667023.1 0 1734682 0 2129441.7 0 0 1392791.2 0 950573.4 0 0 0 1402599 3091308.3 0 2472722.5 0 0 0 0 290.2773_26.4 C16793 Corynomycolic acid M+2ACN+2H Unique NA 290.2773 26.4 4 290.2962_24.1 1134899.2 196815.5 0 0 1649152.5 214053.5 1260351.4 139948.2 535938.6 355307.4 991114.6 388110 118634.4 640337.9 1351847 192533.2 207942.4 134692.6 95857.5 894369.3 2817794.1 1004116.8 219619.1 192644 899791 2891855.9 0 769988.7 235329.1 1386877.2 184346.9 356494.5 46279.5 2591056.4 1471981.7 2946054.3 237474.3 726328.6 425866.3 146296.4 138417.2 526228.4 1741444.9 292383.9 228010.5 922930.8 793641.3 337466.8 0 0 1427756.2 203992.8 0 0 402187.7 316959.6 395270.7 4062457.5 455298.3 255619.1 307421 347282 835472.7 957887.6 635391.4 452883.2 1719918.4 385115.9 323572.6 1400917.6 1164252.8 331856.3 1528816.2 398655.2 0 1770948.6 278814.2 1453559.3 656778 300894.8 2243261.8 1054984.6 370667.7 422220.7 254773.2 268554.2 322753.9 215837.2 424502.1 279496.1 965857.5 231058.9 272697.8 1211076.8 217526.4 318891.1 275785.9 0 0 3238163.2 849035.6 0 1155057.3 235109.3 193474.8 3724386.9 594078.9 337429.7 763281.7 2839371.8 1032393.3 308623.9 341937.8 739984.3 210793.1 395471.7 1261822.9 1860346.7 651395.3 241030.5 316025.8 792198.2 216769.2 0 1208981.4 906198 1282242.4 261609.3 120645.9 421541.3 417070.8 1413981.3 359774.2 882308.7 1463001.1 397294.9 262589.5 0 859492.2 250633.2 161602.4 280899.8 1038681 673283.1 377839.9 274934.6 0 0 21523.6 2264690.7 0 0 0 408150.1 769708.5 174744 2197048.4 1348985.2 92393.4 165901.6 693805.5 2138261.6 128761.3 1586005.4 396914.8 918995 1477546.6 539137.5 460358.8 1292045.1 591675 307579.8 324106.6 0 0 534307.1 288914.3 191080.3 500590.2 351555.5 1956938.6 178354.6 425824.6 140676 769126.5 86852.2 289468.5 0 211581.9 479524.1 574481.1 312554.5 0 1197640.7 683099.5 497614 3917252.3 110188.2 2312822 427715.7 0 0 0 0 626528.8 562751.7 0 318338 341111 321308.6 389420 292865.9 326957.1 418750.3 2224705.5 330763.6 696131.1 0 895207.1 797696.3 591858.8 0 0 0 538238.3 3030623.8 0 350298.4 810999.6 510625.1 620963 386455.2 332209.7 1193433.4 0 1178961.9 289216.5 345595 353572.5 1240266.7 1705414.2 316650.7 329652 0 0 4234456.5 362783.4 290.2962_24.1 - - - - - 290.2962 24.1 4 290.7655_57.9 6381119.5 16611281.4 21150876.3 19858216.7 7858516.8 9219360.3 9224747.6 8987366.2 10459445.6 9797776.3 8650355.6 8087562.3 7749130.9 7681902.8 8082877 6860116.6 8747389.9 9475216 9257604.1 8264742.3 9146563.7 8245705 8028832.8 8977498.1 9371972.1 19908094 20322983.9 15849396.2 8912918.1 7868896.5 9182888.5 9825181 9850608 8438922.9 6181401.3 7878420.5 8959961.8 9102871.9 9688635.2 7655101.4 6151561.9 7500067 9201011.6 8511114.3 7073420.4 7698828.8 7775082.5 7682034.2 16821883.3 18665126.8 13420565.3 15022085 24202433.5 21324080.4 7774384.6 7781895.5 9152027.4 9240791.3 0 7688513.5 8258354.8 8195687.8 9149460.5 7398812.8 7820675.1 8950929.3 8020163.3 8900250.3 0 8352685.7 7992463.5 12168501.2 8571429.9 7945795.8 17101179.9 18608589.1 7355877.1 7779640.4 8467085.1 8560381.3 8521307.4 7671040.6 9099063.9 8661580.8 6663758.3 8578625.5 10222243 6144122.6 9374983.9 11072618.3 6118466.7 8205951.9 15296153.4 0 8561387.2 8605864.4 10676690.3 17012366.5 14862916.4 11252403.5 13941135.6 19968622.5 18336387 7961622.9 8116982.7 7846354.5 8952829.2 10976514.8 7979986.7 8492844 8292867.4 8491966.3 10424075 9552532.6 8917211.2 8228402.9 8099735.7 6290854.3 9615579.1 9467156.4 7433428.7 7551549.4 8784494.6 18906834.5 9830661.1 8261997.6 13377819.7 8541924.9 7628806 8528530.7 9010657.5 10836560.5 11660230 9342206.7 9591226.3 8423961.6 8197991.9 2010386.7 8342850.1 6550776.2 8468579.9 7774168.7 9484720.7 8772002.9 10287304.7 7155813 21700485.8 20530073 15378167 14362726.1 18990856.4 12908250.5 11338009.2 8896424 7659216 4848226.4 10013440.2 8029139.2 10740923.4 9784683.9 8319683.2 8930038.6 0 8806810.4 3737515.8 8293292.2 9125940.3 8868741 8934817.8 5955850.8 7959766.1 8460491.1 8595666.5 20082408.7 13973723.5 8254431.5 8899181.8 7803381.8 9813276.1 9180053.9 9886833.2 9578115.4 7954352 9349635.6 9644772.4 8782483.9 10018849.7 10522464.4 8983005.6 8648992.3 9153040.6 8437160.9 8312302.7 9480422.1 9968332.3 7987722.1 24090573.6 22864196.8 11452593.3 11420253.2 18379453.5 17381337.7 8292064.9 5383845.6 9287128.6 7347989.6 8461681.3 8727076.5 8959069.6 9169820.4 11935404.7 7363567 16332201.8 10243495.6 9740328.8 7421570.8 9795137.1 5947412.3 9645446.6 10645400.1 8794269.6 9796629.4 17515421.2 18810389 10181100.4 11706477.8 7757496.3 7336707.1 7421232.7 8762736.7 7041538.1 18355118 8958522.8 6416430.3 7702221.1 6993881.8 9114665 10665582.7 8159991.4 8164265.3 8428516.4 7997040.9 4711808.7 17777421.1 15963382.2 11347944.1 4707883.5 290.7655_57.9 - - - - - 290.7655 57.9 4 290.8473_50.7 82530117.3 231298825.2 248005596.9 244123557.8 89184727 114227880.6 135530919.1 109490847.7 107579493.5 97767462.1 138025411.2 109790073.2 95421311.8 91816621.4 121809767.3 112021303.1 99241588.4 97966696.7 110044358.4 102814836.1 107396489.2 98109495.5 117661969.5 124161298.7 122585184.1 231482800 226881678.2 198177244 104932086.8 121397956.7 101195363.5 98991740.5 137609271.9 99892649.7 40865759.8 104869048 124366075.4 120063499 123190327.3 96186813.3 88995682 108477396.8 107170200.5 95842496.7 79040778.1 95932978.3 97064174.5 92899463.7 228162687.6 234404519 202154470.4 231680355 187155883.9 180717193.5 117489889.9 125087449 120585666.3 131018438.4 104398741.9 113322850.8 109209516 105335018.4 140843598.7 98083992.7 96242924.2 62250114.6 112685929.3 124928682.6 114969245.7 110033114.4 109291624.5 138526598.1 120934442 104540764.8 210182777.7 199705964.8 74187432.4 118661350.2 114523322.4 105572759.2 115349580.8 88931154.7 33869409.6 91295352.8 89672387.8 92173886.6 100664085.5 80500489.9 100462861.7 174568941.1 62889985.3 104119896.5 208253816.6 88255777.1 112398712.2 88423825.3 130786360.5 251375384.3 240544236.2 210492698.9 234718640.9 258189516.1 247400544.5 121929193.8 128479916.7 130704808.6 84253366.7 128872425.9 141554209.5 82522591.9 105080524.9 105213097 106752046.1 106686851.8 120661594.3 101315445 110399419.6 102908306.8 110314305.5 126345553.2 89152094.2 106198258.6 100034650.1 265867834.9 88452614.7 97444038.4 15248032.1 103165532.4 110516148.4 100696989.3 121976188 123070633.2 86442774.8 97350134.1 124007291.9 111028205.3 86295703 0 116827420.4 107992448.2 91448618.2 81448266.8 96445361.2 96820547.2 74553142.4 85720259.9 196212608.7 184775051.7 129370199 208449822.3 185420779.5 251675966.2 168075569.5 111411372.9 68814139.7 107749078.5 130738778.7 104546145.2 176770254.2 80705821.8 98273689.6 92031405.5 144861362 140996616.6 117724695.8 51940114.1 114206187.7 81274669.6 118644833.9 93728372.4 92171639.1 108510574.7 126081035.3 214020413.5 286189996.4 104581661.4 113913336.5 95338786.7 90888492.5 112140484.7 125545541.6 102570106.7 107600896.7 100664209 95511305.2 97242876.8 78703913 140039883.9 87121635.6 102940622.7 95115317.7 91997435.8 88233339.4 90448872.6 96646685.1 88861333.4 176902516.7 121426139.5 235687648.9 227019136 225592363.1 215337315.5 89480736.3 103868144.1 105778972.9 84942345.4 99532883.5 85940023.9 119761094.3 131729072.4 123221793.9 117154009.4 142687404.1 91543733.6 106557480.2 92193486.4 97722332.9 82250015.7 131020412.6 120588070.1 91099719 101337749 220699458.3 216097461.8 100102461.9 85896985.9 113224427 94770118.4 104394803.3 98523869.7 83549123.6 175798608.7 91378865.9 101746506 0 98762208.7 107962167.6 71075134.1 118659735.7 88229032.5 100173803.7 81770365.9 85405073.2 238183522.1 228808266.6 222880794.5 96547741.8 290.8473_50.7 - - - - - 290.8473 50.7 4 290.9273_59.5 0 9065685 774836.8 0 0 290368.7 0 722559.6 0 689118.9 3504167.1 913492.7 2122576.6 0 4136656.6 295726 652172.3 614319.4 978275.1 444235 412317.1 884516.2 0 1230911.5 3749930.9 914674.9 1043465.1 478563.3 643059 0 559681.3 0 373514.2 1636197.2 4636810.3 258146.5 0 4506401.3 475584.6 710947.9 0 457318.3 345816.5 1207083.2 543979.5 532200.1 830561.7 473677.6 0 298765.7 0 0 5440987 8460424.8 378765.2 408935 527174.8 417699.6 0 419673.5 0 5083572.7 654301.2 434563.3 1858833.5 1029930.6 305847.7 344293.4 384131.9 386054.9 365713 2642825.3 351067.2 2209891.8 5088361.5 4068054.9 0 1316420.6 440630.8 425428 454498.3 341950.7 496402.5 3183297.5 700096.4 578741.5 990676.1 455114.7 0 1021942.9 183735.7 551425.6 436271.5 0 0 560457.7 415538.6 3141573.8 2519119.5 0 0 4180513.5 3668484.1 0 1316958.4 466060.3 0 4165256 196975.7 493355.6 0 1013939.2 618250.1 811803.1 621037.9 744488.6 0 692832.6 1060608.8 360990.2 769134.7 650664.7 685225 2762353.8 651427.8 238346.5 3523352.9 1709092.7 508223.4 482628.2 0 723203.8 1517052.2 384483.1 998868.8 353242.9 221956.8 318974.1 298486.4 86529.6 620728.1 754248.3 424799.1 261988.7 924176.8 0 6318747.4 5270613 0 0 5962485.2 0 863517.1 846146.8 0 0 45761.2 1019194.1 1324617.9 927469.7 385788.4 624923 452228.6 237273.1 379998.1 0 1079477.2 279901.7 200958 0 3667580.4 403666.7 571140 5573588 0 2635240.2 0 0 3024351 0 345095.9 0 0 0 945895.2 815280.7 370981.6 706587.7 1586706 0 0 0 1331406.3 876747.1 812756.8 527632 0 1315760.2 0 2243729.3 0 4435426.9 176011.7 0 6241935.6 142081.7 0 0 304522.3 5011047.8 1923839.9 0 386090.8 4292813.8 225072.6 3851008.1 2066443.4 1544666.7 340246 0 370968.5 962494.7 4784951.3 4521423.8 167892.4 363577 0 120913.2 118794.8 314167.3 411963.8 559121.9 267509.3 248895.2 0 123358.5 321011.5 368083.6 2100887.1 0 0 62920.8 1135833.6 2130626.6 497393 0 0 290.9273_59.5 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 290.9273 59.5 3;3;3;3;3;3;3;3;3 290.9348_117.5 3624439.2 6771041.1 5523955.6 3753318 3345479.8 2566059.9 2723751.5 3588895.3 0 2627599.7 3720663.7 2949946.2 2723652 2537440.1 4041081.5 3922060.9 3549612.1 3233287.9 3324865.2 3737183.4 3096672 2534525.6 2832622.6 3503502.6 3377402.5 5613368.9 3837480.7 2932437.3 3484990.1 2120688.9 3255607.8 2881717.3 3207394.5 3621273.4 3371181.2 3777295 0 4167721.6 3144893.9 2158269.2 3435890.9 2687265.4 2391733.7 3396319.7 3267285.6 3018295.7 3869958.5 2283770.9 0 4302365.4 5703734 5649736.6 4769272.7 0 3293852.4 2697443.6 3117047 2608999.8 2367025.5 4132589 2948805.1 1821361.3 2718401.6 4146137.4 2913623.5 3378557.1 2837019.7 2789359.1 2819343.7 3759215.1 4156355.3 3924848.7 3454553.5 3598962.5 0 0 2430044.4 2729145.6 2721512.2 3156190.5 2616580.7 3910196.2 3922164.1 3730452.6 3763036.5 3525320.7 3533451 4055146.7 0 2309292.1 3305425 3649891 1044100.6 2829242.2 2663618.1 4249776.3 4214673.4 3902551.3 4512410.1 6049547.4 6451020 4690906.8 4506004.5 3018480.7 2608222.9 2523643 1588958.6 2611877.8 2374663.9 3296583.3 0 3449848.4 3674690.2 3024723.9 3100875.9 4422058.4 0 4178053.6 2885304.5 2286766.3 3256745.1 2832808.4 2446122.3 5111070.3 3213632.7 3714840.1 1725740.3 3069006.4 4017189.2 4143485.5 3199942 3950004.3 2691947.5 2488747.4 2448762 3771027.4 3507756.7 0 4012566 3877506.6 4077529.8 3237818.5 3981131.3 3167002.4 3256131.7 3254882.7 3959139.9 3700177.9 5127609.7 4234622.3 2603870.9 4349587.2 823816 4371385.4 2912690 1919755.3 3232401.3 4685059.4 4159149.8 3037282.5 3517023.9 2846950.2 2671336.3 3363197 1687222.6 3256769.3 3695675.2 3357832.3 3192649.1 2701532.9 1721655.2 4062905.6 3069747.5 2999306.8 4383935.2 2963212.8 0 4108271 3024069.2 2979411.5 4110033.7 0 0 0 4346485 4024039.5 3546431.2 3727700.9 3764137.3 2360734 4337849.6 0 3560922.2 4200654.7 4408577.1 3148622.9 0 3955139.4 5269823.1 5873779.8 0 3794343.9 3226047.7 2115472.8 4168724.2 3213157.9 0 2680994.2 3081665.3 3414551.6 3935562.2 3120003.8 3390001 2662745.3 3658195.5 3382355.4 3720739.4 5064906.3 3548170.6 4097620.9 4519620.5 2766680.4 4973998.3 4633780 2994572.6 3252154.9 3721114.4 2678747.3 4114811.2 1871697.2 3753885 3224516.5 2759304.5 4006936.2 0 3784101.7 4580095.6 2975836 2856127.3 2684834.7 2641929.8 1007073.4 2970004.8 4000674.9 4631572.3 4669464.2 3377206.1 290.9348_117.5 C14532 Fenoprop;2-(245-Trichlorophenoxy)propionic acid;245-TP;Silvex M+Na Unique NA 290.9348 117.5 4 291.1217_28.4 0 7087770 6224331.6 7178744.1 0 0 1505376.8 0 0 0 0 3551747.6 0 0 0 0 0 0 0 0 3563111.7 715788 0 0 0 6552650.8 6779098.4 0 0 0 0 0 0 1951897.4 0 0 0 0 0 0 0 1302398.1 0 0 0 0 0 0 4855183.9 6196758.5 0 0 5448853.5 7979182.4 10813838.6 0 2301381.5 3680252.8 5499530.1 0 350710.9 0 132375.2 0 1353152.2 1058462 1305113 1965136.3 2290198.7 2769992.6 0 0 0 3485141.8 6908690.1 8323170.7 0 4784209 0 5356908.1 0 0 0 0 5462955.1 1975689.8 0 1498349.1 0 0 1486491.4 2333137.9 2912836.5 1601166.7 0 0 0 6271063.7 6893559 0 6311967.3 6309162.9 5994129.8 0 2611141.7 0 2712814.8 581585.3 2185899.3 0 0 0 4441056.2 0 0 2096240.1 0 0 3345157.4 6477751.4 0 2237732 1518685.7 5310138 0 0 0 449058.5 0 0 0 3045427.7 2129928.7 0 0 0 0 26889.2 0 0 0 8223869.2 0 0 1265070.2 0 7589779.1 8663944 0 3868785.5 7016942.5 4888197 0 0 0 0 0 0 0 0 0 583251.6 0 0 0 0 2139547.7 0 0 0 0 0 0 8574526.7 4038969.4 0 0 0 1761803.4 1780035 0 0 0 0 0 0 5232168.5 2796240.2 285156.3 0 0 0 0 0 0 4742899.9 6068961.8 8117785.7 7399470.6 2865343.4 5488182 6607260.5 1967521.6 1871348 4282492.2 16159631.2 0 2284208.9 1909385 3646918 3333636.5 2485364.7 1744812.9 0 2358943.8 3544429.2 3399063.9 0 2155155.3 3142585 3000004.6 3551344.7 5023573.7 6307433.2 0 8696879.1 0 2056949.3 0 0 4880190.9 0 2284077.8 0 0 7546765.4 2540224.9 0 3847158.1 0 1390035 1846779 0 5277664.2 5585994.5 0 0 291.1217_28.4 C09016 5-O-Methylvisamminol M+H Unique NA 291.1217 28.4 3 291.1953_25.4 0 3342011.9 8713061 7873593.6 1369875.5 1526698.7 1858193.1 1461872.5 2603449.8 2999913.4 10411494.6 804604.6 1814074 528383.9 2183672.1 3059288.2 1728562.5 2717424.7 2809405.6 1840908.8 2677242.9 2178241.5 811557.6 2805709.2 1756733 8910867.3 11233125.7 3634936 2472558 7873608.5 1477785 2475528.8 5234673.4 2083288.4 3845467.4 3614460.8 3693545.4 1625975.7 1253757.3 1671774.4 11372079.4 1968775.7 1705058.3 2594741.7 3113602.1 3486914.3 1413821 2027684.6 9476798.3 6258516.5 5017556.3 4950464.7 10338049.7 10110072.8 2349286.4 920110 1802645.4 3352154.2 2197774.4 2814834.3 1656703.5 4089131.5 1483778.6 4361568.8 2245055.1 594492.1 2156680.9 669417.3 1885554.9 3817934.3 2654621.8 2299348.3 1868931.6 1253405.3 11451760.8 8865021.9 2076096.8 2894297.3 2174132.2 1385509 1947194.9 3137331.3 2998420.8 2669968.5 2276695.1 2140370.4 2594581.3 2785610.8 2616256.9 3917004.4 3216123.3 2082406.3 1609876.5 491385.5 1547780.2 2968902.2 3993965.9 9980321.5 11666315.3 5608530.4 5545691.8 8712694.7 9029145.7 2706917.1 2355444.7 2232396.6 3036967.9 1021425.9 1077626 343040.4 2867495.3 4208796.6 227759.4 2892767.4 5159261.4 1593283.8 3644064.6 5102680.4 1636329 1651789.1 2817988 6637661.2 1579444.6 11126552.5 1100339.8 2005266.3 7073366.6 1353400 3341973.9 2200255.8 1637543.4 3884250 2159756.8 1957725.8 989712.2 1648277.2 2782552.1 2104848.9 4373575.1 3525934.6 2366746.4 381487.1 3075008.8 2449589.4 999105.9 2507850.6 10982002.2 11420845.9 6973838.7 5750577.2 14050766.2 7688985.2 2999615.2 2028176.6 2521414.2 2523684.3 1658690.8 2112218 1542283.5 2399601.3 1916699.5 1572260 3218338.3 991656.5 2867056.8 530322.2 1905103.8 1808376.7 5182687.4 2587096.6 3051516.1 3275524.1 2312581.2 12927817.7 7474816.8 4308639.8 3657536.9 1612725.9 2040543.5 2109974.3 3388875.3 1395843.5 1627726.1 1095875 4211642.7 2041402.6 2061029.1 1899979 572554.2 1598278.6 2902795.8 2794637.1 2009833.5 3467955.2 4452882.4 2718241.9 9264312.9 9781685.3 5413188.7 4912147.7 10414641.2 9216584.9 2911700.5 3925293.2 1467702.8 1666506.7 6124446.7 2336662.2 976457.5 3286086.4 2522405.3 3001449.2 3586968.2 3159414.5 3782089.5 1902607 1641541 1175106.2 2043537.5 1831251.2 1632568.4 2031849.7 11690167.8 9933119.3 3835264.1 1613830.2 4454105.1 2155038.5 700855.3 3517823.6 595785.5 3709676.1 1039442.6 2382451.4 3440878.9 634254.1 2199972.4 1418105.4 2885691.6 2518582.6 593013 2282851.9 2102892.8 9565584.1 7390031.5 7801457.4 0 291.1953_25.4 C14043 ML-236C M+H Unique NA 291.1953 25.4 3 291.4992_116.9 0 5460780.4 3099027.7 2384734.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1900413.9 4305915.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2236590.5 2081551.2 2997410.8 3060720.4 5581390.2 3202775.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7194842.7 1834303.2 0 1467376.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2319573.2 1990583.3 3085854.4 3084771.3 2287926 4217903.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2350697.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3125377.1 1468966.9 4012937.5 2098443.6 0 7907079.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3784077.7 5105406.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1146861.5 0 0 0 0 2798753.4 1429086.8 2771024 2732143.1 2531958.8 2927754.3 0 0 0 10105992.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3096391.6 2300055.5 0 0 0 0 0 0 0 3280320 0 0 0 0 0 0 0 0 0 0 0 2613049.5 2122292.9 2932451.3 0 291.4992_116.9 - - - - - 291.4992 116.9 4 291.8294_186.9 1253835.1 0 0 0 1327616.2 2267512.5 2595528.9 1309073.2 1092256.1 2710105.1 1350353.9 1873419.8 2395550.2 2733936.9 2047034.6 3123668.8 3521626.3 2822174.1 2788267.6 1431231.6 2275977.5 2403142.3 3325515.3 2870523.2 2987291.2 0 0 1342830.3 1397433.5 4013036.2 1834266.4 3820758.4 4262212.1 2602542.4 2386375.7 3443008 2591781.9 1466541.5 1335614.3 1155596.1 2737333 2875798.2 2680895.8 850141.8 585172.1 1170598 619540.8 917973.2 0 0 0 0 0 0 1103301.4 2866720.7 1556201 1482545.1 4189555.3 1821948.5 2974544.6 2279955.5 1777393.4 803244.5 1886038 1988491 2277871.5 1699190.5 1652486.3 1785644.4 982442 1865104.4 1123927.2 0 0 0 1722327.2 994908.8 1472698.9 1320528.8 2192614.3 1517640 1703965.2 1408505.6 2818508.6 1281043.4 2421517.4 2255301.9 1538417.8 3597229.3 2614231.6 2324422.8 1441847.7 4337310.2 2641219 1946291.2 1085517.7 0 0 0 0 0 0 2424496 2192067.5 257242 1535579.9 1310902.8 3341353.5 2215161 2765334.8 891531.4 1669673 1404263.8 1578581.8 639615.5 2266979.8 4303388.4 2236491.6 2487557.9 3520283.7 1837010.6 3584317.3 0 2139744.3 2478678.1 2322877.5 111238.3 3116622.6 1226959.3 1026018.2 1712250.7 1526179.9 2195872.7 921198.5 1890597.1 2152176.6 1179973.2 1129691 2217286.8 1978092.2 341983.7 1306487.9 1854793.1 1816398.3 2355568 0 0 0 0 0 2227865.6 2644427.6 3508646.9 2770166.4 5694014.5 3923765.9 3011285.8 2503533.9 1726776.8 2231103.4 1801228.7 1839563.8 3300478.1 4377126 1727510.4 1070818.8 2222920.8 2494390.8 2180989.1 2111770.4 2585780 1996742 0 1485963.4 2056947.8 2093326.8 1614334.4 813718.1 1872969.2 2056530.3 1477417.8 1564160.8 1700323.8 1819019.6 1830374.1 612746 1238506 1239802.4 2049500 1523650.3 1034553.9 519259.8 1012885.7 2161194 1850425.2 0 0 0 0 0 0 1751084.4 3608311.2 1795217.8 2064320.7 1949724.7 1423803.6 1463676.1 2048929.3 969453.9 1809770.2 1839427 1303095 1277831.7 1598632.5 1380837.3 1890074.2 1343782.5 1116029.4 2391620.9 1444157 0 0 1741360.9 1262950.2 1878771.7 1982971.6 1780101.9 1714716.9 2344142.4 1657022.5 1150082 1851910.9 577470.8 2748053.8 1627465.1 1865959.1 2644780.6 3792718.6 960528.2 4735662.8 2610332.8 0 0 0 4363178.5 291.8294_186.9 - - - - - 291.8294 186.9 4 291.8501_50.5 2395721.8 6784772 8318775.4 7812588.7 2382629.5 3530271.9 4401538.8 4034198.5 3086181.1 3039133.1 4468980.4 3104465.8 2586425.8 2741649.8 3826414.7 3415357.3 3267913.1 3083546 3319887.3 2996812.6 3169262.4 3273401.4 3495192.5 3730402.9 3801472.3 7383817.8 7249018 5873491.9 3233860.7 3605517.8 2795708 2966189.3 4032076.1 3103664.2 5151979.7 3518848.7 3782372 3946628.7 3977546.5 2804965.7 2536565.1 3155531 3447161.5 2728817.2 2043932.1 2703085.1 3190131.4 2902512.7 7238724.7 7472561.1 6383315.6 6306099 5411469.9 5853941.1 3514628.2 4196598.9 3900099.6 3592090.5 3422292.2 3415758 3371154 3052593.3 4599048.3 3079667.9 2865365.8 1733616.5 3181622.9 4145117.4 3772053.5 3208488.6 3018182.6 4526868.6 4625893.4 3115562.2 6768405.5 6381975.3 2844156.2 3969900.9 3811431.3 3419379.2 3738520.5 2551002.4 1412278.3 2779698.6 2771108.5 2766141.8 3073443.5 2388798 2277985.5 5951247.2 1562026 3310978.9 6778641.9 2757014.2 3151938.8 2734528.9 4281179.7 8031484.8 7565945.7 6780835.8 7526576.8 7783298.9 7943490.7 3716009.4 4354328.9 4140369.4 2100401.4 4103396.8 4554304.3 2453756.9 3350085 3381011.9 3143720.4 2924032.7 3652011.3 3236015.5 3751913.6 2889862.7 3596180.9 4234600.6 2463702.5 3244383.9 3133101.5 8356504.2 2444666.8 2871616.2 0 3158075.4 3399670.9 2664624 3774618.1 3826813.7 2082880.3 2409793.4 4418679.8 3305764.9 2702042.2 0 3549738.1 3109530.9 2433520.6 2148232.1 2461466.4 2864492.6 2136917.3 2369269.9 5823118.7 5541666.9 5417293.9 6400085 6168149 8910752.3 5224411.6 3230351.9 5621778.8 3370247.8 4098260.3 2874660.3 5290009.8 2420125.8 2737773.7 2659067.7 4576699.5 4165937.2 3654545.6 3106798.3 3427385.5 2319060.2 3659799.1 2872861.2 2786067.1 3496445.5 3864576.6 6715904.1 8755502.6 3127700.8 3251359.1 2993540.1 2722188 3437558 3586195.7 3045751 3585958 3114904.6 2639601.3 3250900.6 1962698.5 4181378.2 2804881.6 2819442.3 2783934.8 2649342.7 2253296.2 2270151 2692892.2 2595552.2 5124514 4479048.5 6941940.1 6193716 6985517.7 6568402.7 2561018.7 3094270.2 3028654.9 2158909.2 2780329.4 2671981.7 3382864.7 4476519 4461129.6 4018957.4 4273697.8 2996571.2 2936511.2 2988734.2 2958432.7 2269869.3 4208831.9 3879105.4 2622556.1 2876661.9 7200558.3 7120446.6 3070685.8 2847171.5 3529822.6 2995869.7 3719035.6 3059999 2609339.3 5363735.8 3203890.3 3328047.4 0 3497164.7 3455988.1 1800302.9 3775575.4 2576325.1 3030438.1 2393270.5 2408308.8 7758108.7 7048088.9 7218406.2 2839163.9 291.8501_50.5 - - - - - 291.8501 50.5 4 291.9465_71 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1123393.3 0 612716.2 0 0 501709.4 861910.1 0 0 792917.1 0 0 0 0 0 899530.5 0 0 487736 0 0 0 1110397.5 0 721856.9 555314.8 0 0 0 0 0 1981117.3 0 0 0 0 0 0 0 825533.8 0 0 1273527.1 0 0 0 0 0 567416.4 0 1195962.9 1392618.8 419933.1 0 0 0 0 0 0 0 0 0 0 0 1062032.6 0 977120.1 0 592758.7 0 713363.5 0 0 0 0 0 1830427.4 0 0 735371.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1196792.5 383709 1273080.6 0 0 0 749650.4 0 0 0 1122744.4 0 0 0 0 458811.1 0 0 708823.8 0 599776.4 535442 0 893683.2 1154956.6 1012144.9 0 0 0 0 0 977951.7 787570 211848.1 0 0 0 0 0 0 0 0 0 0 0 0 790299.6 0 0 565157.7 589155.8 1072109.9 1054113.6 0 0 0 0 0 0 0 0 0 693874.5 0 0 0 0 0 1327264.3 1285471.6 0 0 968597.5 0 1207474.8 0 1076370.6 0 0 812279.3 278638.3 0 837020.5 668434.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 998527.8 0 0 523421.5 0 0 0 0 0 0 0 473186.2 0 1222564.9 0 0 0 0 924298.9 0 0 0 0 0 0 667571.3 0 0 0 1631039.2 0 0 0 904822.9 0 857014.1 0 0 0 408235.9 291.9465_71 - - - - - 291.9465 71 4 291.9562_117.3 2197025.5 6373742.9 3223050.5 3472786.4 2954716.3 0 0 0 0 0 0 0 0 0 1006071.6 1828987 0 0 0 0 0 0 0 0 1217009.6 4894047.7 2636349.5 0 1641417.3 0 1044844.1 0 3448799.3 1736512.5 1490373.5 0 2976918.3 0 0 0 0 0 0 0 0 1671520.1 1404466.2 0 3769749 0 0 5709224.8 0 6109676.6 0 0 2060771.7 1983824.4 0 0 0 0 0 0 0 0 0 1414194.3 0 0 0 0 0 2320371.7 0 5671243 0 0 0 0 0 0 0 1479059.8 1713544.2 1368952.1 1299669.7 0 2804036.3 0 0 0 0 1561960.4 1848909.4 0 0 2652395.8 0 3379959.2 0 0 0 0 1853691.8 0 0 1452292.6 0 1079681.6 0 0 0 0 0 2430583.6 0 0 0 0 0 0 2053620.8 0 0 0 0 0 2300726.7 1461761.5 7509278.9 0 0 0 0 0 0 0 0 0 0 0 2220769 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2539545.1 0 0 0 0 0 0 0 1841434.1 0 1434282.5 2137934.2 0 1743215.3 6753516.3 0 0 0 0 1370391.2 0 0 3501333.4 2720177 0 0 0 0 0 0 0 2053475.7 2025715.2 0 0 0 0 0 0 0 5707790.3 3255936.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1984002.2 3237151.7 0 0 4822680.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2160805.1 1285531.7 1552801.3 0 1933740.6 0 0 3395602.1 2057892 291.9562_117.3 - - - - - 291.9562 117.3 4 291.9713_67.1 855691 1043685.9 75940.2 299037.3 0 0 0 0 1193887.6 0 177268.4 1675516.7 0 0 489058.1 0 1423800.7 0 2781274.1 981801 0 0 4400754 321848 0 1017595 0 690911.7 0 0 0 0 774222.4 86817.5 0 1250497.9 1818458.1 0 0 0 0 0 1124224.4 842060.8 2521922 0 0 0 0 0 1937271.9 710097.9 2549436.4 0 0 0 0 0 0 1004342.7 0 0 457556.1 0 3496470.2 0 0 0 313541.5 1581218.5 0 0 2862533 0 1105026 2467787.9 669779.8 661516.6 0 0 1447321 420303.5 776867.1 0 0 0 510872.3 0 0 0 3664342.8 0 0 0 0 1219136.7 0 0 230482.6 2480147.1 0 0 1210128.3 0 2089956 639717.6 588855.5 0 0 0 0 0 0 652308.5 503625.7 0 0 603631.9 2692295.4 0 0 0 0 0 2067337.5 2455835.2 0 0 329465.9 412145 0 0 0 0 0 0 0 0 0 534547.1 0 0 0 0 0 550897.9 0 4401538.2 2576029.9 2935287.4 516003.8 453034.4 0 1447940.5 669562.7 0 567274.3 0 0 0 0 0 0 2213509.4 0 0 720556.2 423491.1 0 0 686655.2 0 0 366600.7 0 0 3444319.3 0 0 4484235.2 2078861.9 0 0 0 558615.4 0 0 0 0 0 467624.7 0 0 1180300.5 794994.5 776412.5 0 0 2322922.4 0 870048.2 0 1718577.1 0 2814178.2 0 0 0 0 0 0 0 0 906878.9 3179408.3 270122.5 0 1206542.4 0 0 0 0 2406042 417920.9 378646.3 0 0 2718502.2 807639 684349.9 0 1650005.5 0 314873 0 377938.1 0 0 1376107.5 0 0 1320007.2 387164.6 1341627.5 0 0 834566 291.9713_67.1 C03149;C06646 N-Phosphotaurocyamine;Taurocyamine phosphate;N(omega)-Phosphotaurocyamine;2-(4-Chlorophenyl)-33-dichloropropenoate M+2Na-H;M+ACN+H Multiple NA;NA 291.9713 67.1 4;4 291.9751_49.3 25854599.5 49294617.8 38815335.3 36520636.5 22149218.1 30254677.4 30242204.4 34819813.8 26389079.9 35514838.5 30549272 29818888.5 28149740.9 28592063.9 28294616.3 26495859 23718467.6 27695259.6 28576234.2 26579332.3 31615424.4 27172663.2 28027592.2 25916688.9 28192983.5 38714596 39108270.3 37632810 29971294.2 29742305.8 29290694.7 30908622.8 28936506.6 26284421.2 21600986.9 20930486.7 25697243.2 21545709.2 32904721.3 30717738.2 14789028.5 33415258.7 26192921.1 25684827.4 30453487.8 27053554.4 22883484 22725440.1 36486465.2 37632436 45689073.8 48043545 30275626.7 32729777.8 31908387.3 25646058.6 28187472.4 33410692.4 22938633.5 35714821.1 37087328.6 41336295.2 30608445.2 28428072.1 33769586.7 30639565.9 28620711.3 27358820.6 27332592.5 26006047.1 40183575.5 25372790.7 32588861.1 25940491.2 36427590.6 35922932 19820278.3 34981313.8 27687792.6 27796409.1 24580123.8 27168032.4 28687519.6 24212843.5 27441757.4 26332950.8 24617709.7 20593693.3 33266471.7 26257913.4 21205733.8 20661320.7 34657080.3 20804695.5 29359341.5 23210414.1 29372252.8 36956983.1 34480521.3 43030180.9 44466623.8 37659120 36500036.7 21533153.8 28422945.2 29888309.5 30498346.9 32427519 26193465 28372531.2 29440255.8 29762340.1 30225757.1 27533794.6 32690726.9 25620364.2 24307645.5 28320984.4 26165035.8 26336326.6 23691531.1 32686910.6 25688462.6 40917185.9 30133762 28534305.9 20395372 27173153 26950948.1 26299791.1 27290120.7 28375014.3 27574177.7 34008035.6 25208456.3 24978422.2 25815398.5 6567328.1 22632899.9 21939260.5 27745653.7 28019294.7 28517354.9 23537285.8 25766623.2 29897766.1 40289557.6 39294699.6 43820545.8 43637814.7 41729469.9 28706310.9 34259074 28900226.2 33253534.2 25138752.9 23723531.3 25021564.7 37403148.6 25232643.6 26271931.3 28892361.4 28433130.5 26919053.9 33394382.5 30696777.7 26195912.5 22433204.6 31182669.6 21095077.9 27126824.5 30262437.8 31700391.5 40785854.4 35257651.6 21401464.7 26153683.3 24504827.1 34989363.5 29078135.3 35903894.9 25534245.4 20978971.3 20234638.1 27135478 29276183.8 26986087.7 28215220.1 32117129.9 29700074.8 25028806.4 27283051.8 24279380.9 27150107 28841905.4 26995086.9 43687655.5 25776960.3 46029590.6 44938596.9 35084528.9 36284192.3 26499427.7 27115158.3 30166076.6 28074715.3 31346895.7 27376009.2 28922200 29589124.5 26613640.6 26148300 32223473.6 28828011.8 32657294.3 26560676.3 29405402.7 24483776.1 31348465.2 32080662.9 25269507.5 32083424.5 39347692.3 41540972.7 27686024.3 33847546.5 29047107.2 29228691.3 24317103.1 28132628.9 26538326.1 35081504.6 24468193.2 21496699.3 4910056.2 25367468.5 21867646.8 28966935.8 26376617.8 27562624.7 29790709.1 26903883.4 20684896.7 39030416 35542641.4 39575747.7 23222137.7 291.9751_49.3 C03149;C18244 N-Phosphotaurocyamine;Taurocyamine phosphate;N(omega)-Phosphotaurocyamine;24-Dichloro-3-oxoadipate M+2Na-H;M+ACN+Na Multiple NA;NA 291.9751 49.3 4;4 292.198_80.4 27559719 24945487 20610764.6 22061473.4 19899880.8 27560141.3 27453659.2 17368187 46816757.6 31745087.8 13605303.3 23947497.4 14643058 26046313.4 14703883.6 12449698.9 30876797.5 20350197 73826668.9 40920101.9 57707028 34383506.4 23304659.6 43731866 22840321.2 25843979.7 24074705.3 24675485.6 36645973.7 14623304.9 33761964.9 19875853.1 31215780.7 49019283.3 37078434.1 28969449.2 41011132.5 21850212.4 25332349 14653392.9 23613143.3 23198664.6 13665075.3 33911055 33298026.8 29177601.7 14129039.5 18978380.8 19792529.3 17968623.7 24810976 31525501.1 28348733.8 28219922.5 25080485 16710603.5 30965660.7 32600698.5 17893208.8 32450896.6 34504198.5 31386702.8 20214151.5 26696153.8 35099564.3 36677829.2 27146380.8 30072843.1 18879530.5 26833177.6 25824684.1 21386811.4 72687567.7 35481130.1 25272057.4 26728664.5 20885871.7 85885812.6 23830616.6 26319930.3 33892837.1 29795177.1 42206742.5 13595295.6 24386928.8 27859422.3 22555440 29324534.4 30819588.2 17780089.9 24648408.2 25137447.3 12785920.9 30809291.9 14119692.1 23352244.7 22502364.2 20780831.5 20377684.4 26244478.5 24676632.3 20023880.7 19439723.6 34962063.9 33170908 26685372.4 24415037.8 25825691 31639879.7 42871980.2 31683674.3 27978345.9 32308699.5 52137432.6 28524838.2 23874519.8 29655271.1 19670513.1 23343129.5 22214413 20968253.7 30786960.1 24858407.4 19480947 26660540.6 14930057.1 92017913.9 26380488.2 15950742.5 35357643.9 17062827.5 32880337.7 28735332 25521602.9 15016378.4 30878795.4 18547400.6 0 25991148.5 24995686.5 26319296.1 22832099.4 21250699.3 19016114.3 29311095.3 29522013.4 32965436.2 33625285.5 39642261.9 22942085.5 27434493.4 0 20990041 24175633.8 39586074.3 18534383.2 20892120.1 32472862 23001508.6 27416993.3 25705780.9 24777636.1 14560656 32637403.9 39380071.4 41228969.2 33130901.3 6822258.2 27717325 27718695.6 34711943.2 45291225 26971175.6 29513541.5 3135577.5 27743124.6 29891579.2 35188960.6 58631766.3 44771493 29507587 23745846.8 5661172 26736122.2 13467556.8 28021321.1 34813496.4 35639716.4 47525934.6 24503333 20600654.3 26235330.9 22590422.7 15249753.4 31511363.6 34605329.3 26904781.7 25487827.9 23581643.8 28870430.3 19425201.1 18696795.4 34256132.1 14854628.3 37049930.3 37611264.9 25298595 34048009.7 40212634.9 42471623.8 23411333.1 27999900 34049675.6 43856146.4 34620422.9 51156383.1 38681431.5 23667301.2 19014369.8 34832219.3 31092022.1 26551571.8 23534507.3 22439101.2 14024525.2 21085113.7 57545065.4 29405007.9 7194571 32274262.2 21498969.3 16095590.5 17783871.3 4816531.6 0 32064568.2 24888752.3 17726524.1 34928362.2 22633548.3 25149577.5 28683655.1 18072190.2 12773001.3 12334241 19017094 29807528.5 292.198_80.4 C13931 JSTX-3;Joro spider toxin M+H+NH4 Unique NA 292.198 80.4 4 292.5779_141.2 583940 0 627655.9 1020211.6 1505183.8 0 1963540.2 1686910.5 1952582.8 5559154.5 2201934.7 0 1581496.1 0 0 1186614.9 396878.6 1629071.1 684839.5 2615920.6 1253364.9 656443.3 0 1579377.4 515359.2 809396.5 561363.3 678466.3 1150328.9 961626 857240.7 483749.2 768554.2 679508.7 778310.1 1986628.3 0 831603 303031.5 715026.8 1549196.7 1699191.9 0 3320842.2 577507.1 1586337.5 3096369.8 813581.2 265437.2 0 0 0 2543877.9 2171292.7 546319.2 852308.5 2001627.1 3031609.7 484595.5 1872000.3 1530109.4 695200.3 4450222.1 352430.3 882760.6 2490275.3 2111636.1 773483.9 1734517.5 2485816.5 702952.6 397087.1 675897.8 343750.3 1457183.8 1567747 613780.4 762550.4 583451.4 1661725.4 968342.7 1611096.7 3260197.3 1704273.7 1294165.3 260535.8 1874104.6 1691106.6 702763.1 489488.4 0 404269.7 637500.8 332517.3 450098.7 595859.9 3925303.3 562326.5 507830.6 0 0 662534.2 734725.8 1015885.6 2085091.2 1851344.1 716111.9 1237290.9 456370.3 2340775.5 1868657.4 2277514.1 2265033.1 2764892.3 643395.1 817382.9 474775.8 3836562.2 707315.7 421838.7 1651065.2 2292600.4 1996762.6 268052.1 505831.7 1279454.2 5156489.4 1541258.4 650684.4 916305 0 1893697.4 787256.7 584728.9 0 1930642.1 1196291.8 0 546726.5 437885.1 548739.5 497480.7 721932.8 458250.5 1240490 1464459.1 938908.4 1483031.2 0 1752289 0 0 976028 0 0 825879.3 1127102.8 2104686 805866.1 1929064.5 1089747.2 719095.1 1327293.9 0 774928.1 697912.8 2404465.2 2612270.1 903377.1 617550.4 822815.3 1073987.4 699787 1258510 1147390.5 848117.9 1335988.1 1058335.4 657269.9 1110209.8 607679.7 1426280.4 924576.4 1276479.2 4121856.2 1061477.2 2358911.5 986601.8 637392 1965546.2 1004203.3 772255 1115312 6073103.4 3298783.2 680350.1 200840.5 0 1641676.5 0 712621.3 440516 437550.1 677017.6 3346020.8 0 1555095.5 763526.3 4948410.3 608099.2 1877915 1453766.3 1461520.1 1537036.5 0 674880.9 531700.2 866039.3 1725537.7 2313261.3 493847.3 2061568.9 946150.5 962870.1 959786.3 2980982 844887.3 2948986.1 609192.3 1919956.3 0 2934357 611908.7 494083.5 0 473232.5 2856207 881779.4 875086.2 521976.2 478923.9 0 3376521.1 655408.4 1231238.8 0 1193084.4 292.5779_141.2 - - - - - 292.5779 141.2 4 292.8348_56.1 0 0 0 0 0 0 0 0 3728842.9 3630219.8 0 2500350.8 0 0 0 0 0 0 2980271.2 0 3325384.4 0 0 0 0 0 0 6477285.1 0 0 2845488.8 1745677.7 3694920.7 0 0 0 0 3081746.4 2817277.3 2717109.3 0 0 0 2798162.3 0 0 2062989.3 2089670.8 0 0 0 0 6341194 0 0 0 0 1664227.9 0 0 0 0 3164017.9 0 0 0 3272334.9 2734121.7 0 0 0 3578212.4 1662861.3 0 0 0 0 0 0 0 0 0 0 2259829.4 0 0 2792620.8 0 3415501.6 3779362.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2740877.7 2459272.8 0 3231466.8 2442793.1 2345941.4 3072333 2894524 0 0 0 6640357.3 0 2986980.5 0 2657373 0 0 2435384.5 0 0 3090039 770936.3 2658476.2 2566470.4 0 4431208.6 0 0 0 2921623.6 0 0 0 0 4402402.9 0 0 4681631.8 1418446.8 0 0 0 0 0 0 4299133.2 2195860.3 0 0 0 0 0 0 4025544.4 0 0 0 2391824.6 0 0 0 0 0 2517876.4 2620527.8 2928823.1 2681232.5 5912756.4 3078994.3 3142141.5 0 3493009.5 2590769.5 2680865.1 3755404.8 0 3356502.8 0 0 2983734.2 4062952.1 0 2304655.8 0 0 0 0 0 0 4079725 0 1699645.4 0 0 2698140.1 3297883.2 0 0 0 5423494 3567380.5 2497364.7 0 0 2509255.2 3592745 3441815.4 2492581.6 3505347.1 0 0 3601125.9 0 0 3376440.7 1323999.7 0 0 0 3156140.3 657274.9 0 3459895.8 3539753.2 3155267.6 2721722.7 0 0 0 2918459.6 0 0 0 0 292.8348_56.1 - - - - - 292.8348 56.1 4 292.8446_51.2 24993465.1 68432867.6 74162457.8 71890890.3 26192879.6 34340016.1 41404194.8 33450002.1 32016069.4 30509795.2 41557306.7 33023472 28237025.1 19872541.1 36543280.4 33611314.1 22373415.3 30703107.3 33173498 30332028.7 31240830.5 30862325.8 34886737.5 16653062.1 36091595.5 68025617.7 67512209.1 57873611.4 30776110.7 36356934.7 31095937.4 30535670.1 42510069.6 30264098.8 10279132.6 32420356.2 26680489.7 36103716.8 37401018 28681324.3 26628336.4 32852462.8 33950701.9 29740094.7 23366712.9 28578028.1 30592046.2 28397573.4 66273750.4 69285758.9 64730520.5 70191425.7 49970046.7 52954210.7 35711197.3 36192409.7 37384907.3 37618332.5 31298119.3 33463970.8 35644112.4 30832583.4 41832078.5 30221739.4 28267024.6 21200591.3 20095155.9 36422369.1 33814705.5 32292517.2 31036525.9 40227028 35401047.6 31540602.9 65358527.5 58037601.8 23113215.1 35130285.2 33886877.2 31832592.5 35774712.4 16601511.1 12406482.5 26614215.5 27907398.2 27329182.4 30704404.3 13779171.1 29575663.6 53416731.2 19561984.2 33201869.1 61439269.2 26553472.5 34212825.1 28372515.5 28072250.3 73920171.3 70225075 66371374.4 72730604.6 78395172.9 71131313.2 35018624.4 37883387.5 37742437.7 25585994.1 40913686 41217750 26072475.5 20136416.7 31201365.7 32322067.6 30515420.9 36683638.7 29427335.4 32425773.6 30732501.8 32519514.8 37887084.7 26797791.1 30702921.2 28831480.2 76665440.7 25942038.1 29400462.6 4578570.5 29065939 32217291.9 27930459.8 38414605.9 36060588.2 24372318 29280723 35688036.7 32139869.7 25989871.5 0 32920118.6 32328992.5 26431473.2 21659619.4 29312242.2 28249710.9 20962144.1 24923515 57188277.2 50990819.9 57091085.2 66984749.8 51842811.4 74029330.3 48492878.4 33326600.7 19649199.3 32227533.9 36943904.5 29798756 50569206.2 25064178.8 28080768.9 30798918.9 28143217.6 39414845 32853709.3 15517149.5 40057842.2 24105803 35727868.6 26146992.2 24579973.8 33818651.6 36924786.3 66934593.6 83436131 31078057.3 33124818.5 28225688.4 27166634.4 31640372.6 36292550 28579201.3 31157777 32026223.6 28788581.8 32866475.6 22796015 41733939.5 27420298.1 28979217.2 28127088.4 17770520.7 28550943.3 26241008 27269438.7 24953968.1 50401841.2 49778611.2 73420501.4 65484724.6 65454988.6 61668938.1 26690172.6 31120679 29590176.1 24642517.4 30216008 27568173.2 34346346.8 38958708.7 34067871.9 32426024.6 40447109.4 27904565.5 29553640.4 26849152.4 30253207.5 22614051.7 39376042.3 33938526.7 26039112 29876937.4 62480220.6 70758253.2 29136470 25271466.7 33252237.4 28568541.2 28991986.3 28383904.9 23502402 51306889.7 29639420.2 29792815.2 0 28010065.6 32592254.3 20655171.3 34950322.7 24101317.7 30995180.5 27698296.4 23966368.7 73699104 67820125.7 72243391.7 27743582.3 292.8446_51.2 - - - - - 292.8446 51.2 4 292.8524_56.3 0 6849803.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4224173.5 0 0 0 0 0 0 0 0 0 7360281 0 0 0 0 0 0 0 25030625.6 0 0 0 0 0 5694081.6 0 0 0 0 0 0 0 0 0 0 0 18925131.2 0 0 0 0 0 0 0 0 0 0 0 2511344.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4777823.9 4424066.1 0 5105143.6 3506182.3 4202738 0 0 0 0 0 0 15636779.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15141242.4 2399429.8 0 0 0 18545920.4 0 0 14767469.5 4874241 0 0 0 2218202.3 0 0 0 0 0 0 0 0 4165802.5 0 9073544.5 5870475.7 6074127.2 0 0 0 0 2105777 0 0 0 0 17893574.7 0 0 0 2510926.5 0 0 0 0 0 0 0 0 8372667.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2152547.9 18191271.6 0 0 0 0 4634387.8 4742479.6 0 6173970.7 4507621.1 4753376 0 17711493.8 0 0 0 0 0 0 4072855.7 0 22236203.8 0 0 0 0 0 0 0 0 0 3960431.1 0 0 0 0 0 4072490.1 0 0 4009758.5 0 0 0 0 0 0 2088106.3 0 0 16509332.3 0 0 5664284.9 0 0 292.8524_56.3 - - - - - 292.8524 56.3 4 292.9585_61.2 0 4570906 5938484.9 5239516.8 0 0 0 0 0 0 0 3207556.2 0 0 0 0 0 0 0 6148317.3 0 0 0 0 0 4299142.4 5511031.5 2471425.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 836897.9 6730635 2273849.6 0 4293640.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4271993.4 4656329.1 0 0 0 0 0 0 0 0 0 871433.9 0 0 0 3253786.8 0 0 0 0 0 0 0 6039701.9 6905551.9 0 0 5971979.5 4761324.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4571211.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2468613.1 0 0 0 3704198.3 4733279 0 3854885.7 863427.7 0 0 5325345.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4377085.4 5278954.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4423601.2 8780170.9 3139300.5 2687676.7 6336586.2 6647315.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6414967.6 4960319.6 0 0 0 0 0 0 0 0 0 0 0 0 663797.6 0 0 0 0 0 0 5711949.6 2875965.4 5544177.2 0 292.9585_61.2 - - - - - 292.9585 61.2 4 292.9782_52.4 3098872.4 2563697.2 2184278.7 3402410.1 1982317.4 2529471.5 2826222.6 3290054.7 2857409.8 4744850.6 2707420.8 1636468.4 1814891.6 5186905.3 1970860.9 2398643.8 2487074.3 3112362.6 1837901.8 1842506.9 1911320.1 2892642 1803356.2 1814941.9 2193454.6 3647781.5 1935656.2 2477857.3 2254764.5 2727561.8 1807574 3586278.3 2441613.2 2062692 0 1495144 3017037.2 3354468.1 1971372 2489424 0 2257768.4 1695584.4 2126913.1 0 1914483.8 2920828.6 0 7376734.2 2162717.6 2340622.7 0 0 0 0 2035693.8 2404804.9 0 2071982.7 2348487.5 2560357.7 2738852 2910637.1 2567287.6 2321226.8 0 2994790.1 1812849.2 0 0 3143192 0 2531878.2 4170182.2 1454999.4 0 0 1902464 3262895 2319177.4 0 1931262.8 0 1430900.6 1694432.6 1792244.8 0 2677981.9 2886100.8 1424670.6 1311745.3 3318518.5 5697728.9 1515397.6 2107367.9 1549539 4029749.6 2910916.9 0 4819085.1 0 3873863 1467801 1252363.7 3078112.9 0 4658940.2 2570548.1 2244784.3 0 0 2022579.9 0 0 3763832 1531968.2 1390172.8 0 1281498.7 1944783.6 2551199.1 2814395.3 3325016.5 4035166.1 0 2387956.7 0 827669.1 0 2739609.9 3846961.9 4003660.1 0 3079689.9 0 0 3414417.5 0 0 0 2425255.9 2210131 2869008.6 0 0 0 0 0 1639864.5 3985127.5 2012037.3 3855040.1 4248097.7 1614760.7 0 964565.9 1534384.6 0 5082745.1 1284133.4 3256885.2 2658745.9 1425627.1 3374975 3481652.1 0 3529301.3 0 1958399.5 0 2285295.3 1615448 2802880 0 4064235.9 0 0 1903053.7 3434893.2 2927662.1 2371920.5 2572110.5 0 0 0 0 0 4281542.4 1611477 2907483.7 0 2889521.8 3817276.6 0 2603791.2 1707116.7 0 0 1795449.9 1666073.6 0 0 0 1235184.8 3612022.3 0 2051823.8 2839540.3 0 2906719.4 2276667.7 1171761 2848839.5 1894265 0 1923882.4 0 2175268.4 0 3491312.2 0 0 4140646.4 1174809.2 3627472.5 0 773255.9 2897755.9 2465090.1 2191790.9 0 5269202.2 2157393 0 0 0 0 3647936.3 3029061.2 2319375.4 2214402.9 2866567.2 0 4062870.6 4365509.9 0 3806280.1 292.9782_52.4 - - - - - 292.9782 52.4 4 293.022_63.2 0 0 0 0 1997096.6 1764016.2 0 337555.4 2592677.8 0 2566204.4 2422073.6 0 1846204.4 3540730 3378694 0 1173048.3 3093822.4 6250590.1 0 4241061.2 2543230.6 1852067.7 0 0 2998968.4 3586150.2 1025207.4 2580825.1 1542529.3 1862665 0 2023208.1 1511725.8 2271284.2 0 0 3156847.4 0 0 0 0 0 0 1549166.7 0 0 0 0 0 0 0 0 817155.1 0 2003098.1 1074157.4 3877568.8 3939860.9 1648975.8 3383908.3 3455032.2 3076008.3 3142441.6 1875759.9 984131.7 2945819 2927693.8 833343.9 1385159.9 0 954582.1 824120.6 0 0 1490423.3 3764575 0 0 0 5039498.9 0 2522156.2 2798545.8 2000327 0 2518512.3 2680232.6 4231651.1 3711412.3 1035642.7 0 2580460.1 917808.7 1831647.1 0 0 0 0 0 0 0 2980777.3 616968.3 1719305.8 1686788.9 0 2019183 0 2807007.4 3987108.5 2974849.8 0 1256087.3 837603.2 4441485.6 2228809.8 1885852.7 0 2506986.9 2282664.1 0 0 0 0 0 2056842.7 3740270.9 2823064.9 2035062.9 0 0 0 0 4658767.3 3168526.9 2058090.2 2661431.8 3514228.2 1373386.2 943071 0 2739300.6 6057658.6 2518171.2 0 0 0 0 0 0 2548548.3 3449590 3082346.4 3084971 0 3477931.1 0 4167205 0 0 3157296.6 1769001.4 0 0 1472463.8 2365058.8 0 4068745.1 3283658.5 1910748 390230.7 0 0 0 1572937.9 2053501.5 0 0 1069857.3 467657.2 1373979.6 3714217.6 0 0 4206875.6 0 3394814.5 0 0 1934191.1 0 2459885.2 0 2104018.4 0 0 0 0 0 0 2104235.5 4175069.9 2099166.4 3021035 3969274.6 2812726.7 2826211.4 0 0 2881564.2 0 2493831.3 962904.7 2579011.5 619280.2 1462789.9 743181.8 1039902.9 0 0 0 2379100.8 0 0 3490282.5 3138325.1 2037547.9 0 0 0 1039496.7 1056984 0 0 1485402.2 4324925.2 0 1593250 0 4360451.6 0 0 0 0 0 293.022_63.2 C07646;C16557 Carboxyphosphamide;Carboxycyclophosphamide;Carboxyifosfamide M+H;M+H Multiple InChIKey=QLAKAJLYYGOZQL-UHFFFAOYNA-N;InChIKey=DNDBVHDNSYHKLI-UHFFFAOYSA-N 293.022 63.2 3;3 293.0342_58.8 20381767.4 53704661.5 38468355.1 37829242.1 13126637.4 10418299.2 10452044.7 8980407.9 10864100.5 12081255.2 7490546.9 7952923.4 9620966 9826738 7587493.6 8135802.3 10142999.9 11525620 10270420.1 12003279 13082460.7 9136116.7 8866565.4 8077095.2 12576765.4 31904098.4 31593683.5 17830753.1 13083893.3 11304936.1 12060232.1 12065152.9 15649460.9 9045120.5 11595386.8 9471834.2 12032846.6 11610069.7 8807066.3 12273631.3 11356249.3 11395594.9 12930225.3 14799066.8 12974517.9 12591934.9 18967982.9 18711150.6 34582660.8 35239633.6 89335631.6 77531941.2 44858333.6 46204263.6 11272463.3 11025557.9 10305334.2 13262090.8 7613941.3 8931086.8 12349855.6 7794049.2 11961382.1 7641013.3 8069396.7 11418820.4 12276249.9 9135131.9 11513121.1 12747027.9 10326741.2 15690452.7 12719026.8 11661092.8 38659821.2 40411896.5 9823635.7 10277386.5 12154965.4 12253365.8 12400195.7 8184971.4 14018428.4 9582960.9 8673190 11107747.2 11882685.6 7880358.2 12631704.7 13733893.9 8620998.2 10676942.6 23583703.8 8451098.6 12971515.9 9337788.1 16583226.4 35304821.3 32780678.1 57531812.6 61933566.3 35980940.6 34122610.8 7602780.4 13242763.6 10049355.5 13303178.1 16636671.4 12606008.6 11670161.8 10021864.6 9345694.3 12483698 12352116.7 12954571.1 12454428.2 12235899.7 9647539.4 11432229.6 12331911.7 9394008 11957159.3 11973493.5 35366298.4 13613427.5 13032281.9 10520794.6 10860949 8757174.8 10078292.8 10136411.9 14866631.3 15529948.3 13582498.3 14526295.8 9005580 8777423.6 17230042.2 9378215.3 13178292 11514686.9 12034285.2 12896505.2 11295435.4 13982898.2 9742620.2 41874462.2 42233780.8 85130668.2 74013193.4 43472492.5 22693814.1 8147952.4 6913151.5 7599248.2 3219219 12157035.9 7302282.6 21358923.2 12509489 12286321.9 14117198.4 10309965 14102789.8 10542634.4 14713099.7 16410673.8 15246638.4 6914913.4 6830419.9 9680416.8 9730472.8 10304073.5 45748649.2 29322764.1 9840506.2 14396272.1 7910299.1 12347868.6 14824613.6 14515355.2 14169030.7 9173157.7 13413881 12198260.9 14091697 8359278.9 16599901.7 9644566.5 14541072.8 14010495 10554855 17640374.2 14512221.3 11826577.1 9305240.8 48845604.6 30791084.1 60018192.6 69588702.4 42323916.8 39866497.5 11510239.6 5000539.7 8921416.5 7634608.2 7964409.2 8353287.1 10008468.1 13206874.2 13940538.7 9054937.2 18746999.1 10643170 13830560.4 8113057 12361844 7857981.4 15382127.4 11596200.5 12585541.6 12193871.4 45112661.4 45696907.9 12132799.4 12570691.7 9196932.8 10201247.2 8811280.3 12040592.9 10712632.5 30012002.4 10804820.3 11588630.4 7809059.5 13280792.1 11796290.9 7738974.3 12383254.9 13514634.3 9089462.3 9545878.8 11071934.4 37287484 35911706.4 55590567.2 12132383.4 293.0342_58.8 C07666 Dapsone;44-Sulfonylbisbenzenamine;Diaphenylsulfone M+2Na-H Unique InChIKey=MQJKPEGWNLWLTK-UHFFFAOYSA-N 293.0342 58.8 4 293.137_23.8 0 2014010.8 7174309.7 6764295.5 10917475.5 6198244.9 6191521.5 2608582.6 6636514.2 13123070.3 2532005.2 6275856.8 10299040.8 7472881.4 6345678.3 3300265.6 7680837.3 18597949.2 8352737.5 6550301.9 11793989.7 5089594 4323450.4 3112798.2 3141416.1 7272677.9 7127865.3 0 6291901.1 3733223.2 5851766.1 2434377.4 3638701.1 8279101.4 3810782.8 2936797.3 1391973.5 2710418.9 1381122.1 9962400.7 4714925.3 6066680.2 10361658.6 1719694.9 5956083.6 3640446.4 2157322 2031427.8 6034961.4 6318197.4 1027814.1 0 0 0 8505458.6 8558988.2 6764016.6 5972630.9 7610072.3 12535838.5 5395972.6 3458274 8408835 5066570.6 6461059.1 6287790.5 6498100.6 2892500.4 11109224.2 6843814.9 1898936.9 208283.6 3039939.2 3697431.3 9788481.5 0 5347142 6022841.7 8645421.9 6257780.5 3679157.4 4821004.3 175727.7 2219069.1 7895297 4557010.4 6679525.6 3069156.7 12332670.6 78705.9 181690.9 4155300.9 125973.9 1334938.9 2516416.8 5084961.5 3908143 11306564.2 9110169.2 0 0 6914193.6 5643583.7 2622162.6 3771667 2496674.9 16085160.5 5616226.1 5731735.2 5790449.3 8739695 3724722 15773568.7 4070851.4 5467267.3 5732081.7 4973717.9 2809015.6 5284682.4 5685306.3 13427073.7 4319264.5 5026485.8 7323567.5 7352949.1 9646083.3 1117673.4 2333294.9 2906627.2 2921521 3049086.9 7816400.4 4690697.4 4769080 4795302.7 5214828.5 14741456.7 1563551.8 2388745.6 3047529.9 2391578.5 7379642.1 7297471.6 1507066.8 3154577.5 7045532.8 7035359.2 0 0 1426667.5 11305566.5 4557063.8 0 5299593.6 0 1921690 746385 2342922.6 0 5973744.8 9665675.6 8208438.6 0 1447962.6 6974732.7 8094948.5 6592969.3 10045415.6 769786.2 0 3457821.2 712563.2 7973380.1 9499223.5 7146567.8 8419596.9 0 13271818.8 9289242.1 4195581.3 4096487.3 5740685.7 7345704.7 8765339.5 4027536.1 10791690.3 4750671.5 487123.1 5797339.8 6661792.3 4002088.7 8354687.2 5252913 7046603.9 8423756.5 3454280.7 6531881.6 6695496.7 2115511.7 4048803 7178189.2 6081706.8 12608295.8 8386092.2 9607106.5 9809524 5483387.7 4630547.5 6955983.5 858992.1 4309931.8 2404075.4 6079698.5 7241135.9 5232321.5 6262547.5 13084974.4 12522451.7 3181401 7186824.3 13933209.2 6399141.2 5961928.3 7375671.2 8065719 5365996.4 4096203 2684210.6 5242440.3 7480051.1 12989297.5 0 1959785.6 4295670.6 273622 3661434.5 3551263.7 1494141.3 238978.7 3063066.9 1351239.4 5565496 6136910.2 7086444.4 5092964.6 3180720.4 143310.2 293.137_23.8 C11740 SB 206553 M+H Unique NA 293.137 23.8 3 293.1456_78.3 122410065.6 25208074.6 28715652.9 26133551.2 85245840.2 101547194 109239138.7 85311716.9 112116665.3 64203377.3 43310353 98721450.3 54342299.3 64192269.2 83435429.4 68891816.1 78956143.9 95982922 73285512.5 107382679.2 113353505.1 140142913.2 91404518.5 60649800.7 131765067.8 35054881.6 31705865.1 85972300.9 197319144.5 41649882.6 90835568.4 97298263 56101057.7 74826311.6 88879927.9 59021748.1 53630542 124924772.3 109936196 57579408.1 49077125.7 96959173.8 74349401.1 98995609.9 99711037.9 122893736.1 98792414.1 93360922.6 22205617.5 21936911.8 28516141.1 37057294.5 57202438.5 0 81370671.9 70058189.1 80414649 86054366.3 67552086.2 110452479.2 152457120.3 51925452.2 102187615.9 72252722 167335826.3 116416076.6 130138810.3 82496239.7 84814049.4 131004677 32380580.5 79822877.8 89234901.3 162384376.3 44083548.9 43448769.8 66331287.3 121972472.1 104277977.3 117835673.3 64135405.8 138241467.9 161311264.4 51263627.9 80260957.3 120020469.4 70962233.9 82880354.4 104638733.3 54895086.3 91829739.4 42330461.9 69914415.6 109802798.8 51871150 97925036.3 102410887.5 25579693.8 25487598.3 27021706.6 21654158.7 25039585.6 25334117.9 104359926.4 120598482.8 78510435.6 94517099.6 86917800.4 96203523.4 151583283.7 129929097.5 91996352.3 142062408.1 135254992.5 89417468.8 80891354.4 56245841.8 30758047.2 68438453.6 80033316.4 82265336.7 72466132.1 79607104.2 23928487.6 70041870.7 71947665.1 196443787.9 75404435.8 33835155.1 91856968.7 59325274.2 53200100.9 103636653.7 86677992.6 59416057.4 43107071.8 66383783.9 0 96555791.2 79694690.8 85634900.4 86721209 104729528.2 62939959 97367220.9 152811721 71750602 63695732.1 45322660.5 32389973.7 76710321.4 6338143.8 89437773.6 31804126.8 89729029.4 37160138.8 75755632.9 47428729.1 39141468.1 104938775.3 89058909.9 109672374.3 33677791.1 51747040.5 51285044.9 159265621.6 81157122.1 77943676.9 74461541.3 118813743.9 70275699.5 96928559.1 89305721 70291708.1 10354140.5 56191071.3 63568943.6 168203040.2 114131841.7 168710862.1 96933935.6 97927165.7 67249971.4 78595006.7 90454066.4 65505835.6 96596516.9 76792144.5 117529897.9 69669682.9 95114267.8 70550005.9 91449373 108685660 108487870.9 123777712.3 46690750.2 35461841.6 28080024 28231203.8 29446750.8 30239179.7 114718525.5 57317051 116830742.3 116770146.7 129509210.3 131175688.8 135227710 40757260.2 117668843.9 116774342.8 122152206.2 136160161.8 102153512.3 124608642.8 144151108.1 92612164.4 73393325.8 108659821.8 104564915.7 146845677.9 39317766.7 37168030.2 74607913.6 115533570.7 72120086.1 84136913.3 51862832.2 96719840.5 91675583.6 85093480.6 64938825.1 39790782.7 0 74070727.9 76528175.2 89910026.7 38783480.7 84966965.7 68147850 86268831.6 63836109.9 21411321.5 21217160.7 18595802.2 49972328.3 293.1456_78.3 C00303 Glutamine;2-Aminoglutaramic acid 2M+H Unique NA 293.1456 78.3 1 293.1732_80.2 43647365.3 12615738.6 14582626.4 24909840.3 0 33473662.2 106404613.4 32664325.2 4662692.2 41704863.3 29061067.4 35636476.1 21612092.5 62197565.9 30907572 45126446.1 53622807.6 33799627.4 28088441 55301617.3 4693293.2 91963360.7 33063644.6 24352558.3 43434324.8 27296260.1 19676968.2 79507652.4 178333493.4 44654371.5 5139366.4 34786316.7 4861362.6 28021392.2 5418159.4 23057568.2 29437116.8 5129678.1 70157823 6001577.7 6203178.4 4747051.3 5430237.2 5855446.4 6432430.8 39331793.4 5293385.1 33831861 5894509.1 5620063.7 24365670.1 0 0 0 59167965.9 2564672.4 2699912.6 1909785.8 2497687.8 2164844.4 55026928 19870073.2 55139739 2449235.3 121139266.4 82596700.7 95690110.2 2362641.8 1963759.8 52004216.6 2388801.9 32601969.3 2775341.1 114141560.3 46355086.2 0 71312191.3 2693191.4 39892766.3 65900712.2 2648164.8 1965360.5 2188503.5 2619475 42807433.8 2369126.2 27909965.9 61124686.6 39964410.2 40006918 66674370.8 30601920.8 26221547.8 43731756.2 2868854 37924754.7 70384746.2 2891231.7 15854971.6 28504061.8 0 7605676.8 17231346.4 65391133.9 108190623.4 21570566.6 83801273.6 53219447 58792587.6 0 0 27933972.9 69317209.1 36929421.5 52017288.3 22997516.2 16302897.8 0 21103344.9 24449209.4 25226110.6 66391214.9 49265874.6 7783498 0 20390080.1 54654249.2 0 0 57138653.1 38994772.1 0 0 53396593.5 0 13405727.4 18511027.3 12697673.5 28954450.6 23763258.3 24776481.7 0 92252218.6 0 28139059.4 137126783.2 66374011.6 0 0 1709407.8 11589122.1 1110175.7 19573057.8 686184.4 48761612.6 1013617 48990479.5 320063.1 34204093 1450419.7 57776411 70573750.5 1105642.8 18563397.2 29653370.2 0 15160841 965542 12739007.2 97402983.5 15986867.8 93854914.3 87638466.5 17141701.6 5135639.3 32581677.2 18933213.1 123265973.7 22571857.6 1912954.4 56155052.7 1485604.2 1996553.2 30468456.7 103209963.9 38351998.5 49858916.8 845747.3 36429951.2 55212533.8 37360667.9 56878010.1 41243173.7 57762780.5 1130421.6 46256970.2 25175598.9 18055937.3 6438817.3 14347262.5 0 13796597.6 55624175.7 34313154.1 0 36906434.1 129967240.7 63899473 46568234 9466528.6 56864314.3 75757886.7 0 42128335 0 40784987.9 71787641.5 27317444.1 0 0 68607943.5 141924070.8 22583308.3 19127476.7 0 36115308.7 44696900.8 27171461.3 0 59516690.2 56892148.3 80872223.4 18717752.6 21689408.4 29750590.9 24038897 46455921.1 26210479.7 31739123.3 0 19274474.4 51298455.2 18585710.7 0 9702264.9 0 0 293.1732_80.2 C09741;C10459 Trichodermin;Gingerdione;6-Gingerdione M+H;M+H Multiple NA;InChIKey=KMNVXQHNIWUUSE-UHFFFAOYSA-N 293.1732 80.2 3;3 293.1747_205 1439706.6 744890.3 1187981.6 0 0 2051480.4 694739.2 1131607.7 1565549.5 950540.9 1151767.6 827142.2 1385182.4 778997.5 888833.8 485993.7 577663.5 1041909.7 1055942.4 511379.8 1465526.4 1125774.9 1040123.8 1707925.3 554256.5 743100.5 1201347.2 945072.5 607458 1732561.4 1445645.9 1083445.6 1365551.6 1100378 509376.6 844702.5 1067303.7 931625.4 650151.5 1613657.6 1272876.9 1362616.5 1430473.4 1026720.5 1365185.2 1365189.5 594063.6 1359286.6 1474858.4 576344.8 857157 0 0 0 374823.5 1181200.5 721030.8 979457.3 1321846.4 784678.1 661516 1537327.9 1480733.5 855620 869282.9 1210923.2 734774.3 1408962.9 1019656.8 933555.3 1113413.5 1080333.2 854525.3 678559.8 1639495.3 0 903571.7 1970565.8 1610042 1139761.3 791798.1 1540588.4 1069734.8 1467780.7 711029.4 845460.2 1234295.5 882903.6 590128.7 1729710.8 1243598.7 708683.8 534822.5 1372214.7 736109.1 596479.2 1446514.7 1123009.6 1525712.1 0 0 1814380.8 1590074.8 685316.8 1174468.1 854233.8 923920.1 943424.6 1362977.7 889297.3 0 1387164.4 509395.7 621861 1339375.8 1079529.7 1255316.2 971841.5 1245906.5 868041.3 1146658.8 1224194.7 725591.8 577594 0 948494 1005560.2 485532.7 1958264.9 1088245 1139081.5 1106823.2 1122142.5 484814.5 1118774.8 1584478.9 1161788.5 1444111.5 897315.8 556730.8 1201009.6 1262303 895872.1 313348.1 746237.5 1042017.7 0 0 0 1339651.8 1006083.9 1141208.7 1273367.2 551570.9 1319298.1 1088124 1485334.6 983953.2 1281168.8 2045676 638056.2 712874.8 1153756.6 1827180.5 766818.7 0 1081411.6 1025732.7 1770697.4 998806 1068234.5 906312.3 1395054.6 425749.7 822610.9 840800.1 1056914.1 1030620.4 1306584.3 1352114.4 1173658.7 384474.7 1124964.6 1979804.7 909852.1 1668810.8 1379282.4 1504098.1 839203.3 495186.9 458394.1 1147173.9 1006779.1 796591.5 1433615.6 995458.1 1153558.8 821103.9 882204.6 1255264.7 1403676.9 1365868.4 774124.8 1190582.9 0 1095964.1 1098752.3 1053926.2 886816.7 1505532.7 780248.6 1133583.6 1480468.3 1339625 752609.4 911555.4 1394030.7 979767.5 334585.5 950529 1353769.5 1087155.2 1537105.5 1490649.2 1254635.9 1130909.1 718353.7 686666 930401.7 1466717.5 830108 1137758.3 505034 443124.6 1044103.6 1749645.4 599551.8 791375.5 992206.8 1049428.3 610812.8 675125 1130930.4 1106075.5 788836.6 1976206.2 2151374.4 293.1747_205 C09741;C10459 Trichodermin;Gingerdione;6-Gingerdione M+H;M+H Multiple NA;InChIKey=KMNVXQHNIWUUSE-UHFFFAOYSA-N 293.1747 205 3;3 293.1817_85.2 901267.5 1054402.4 75545.7 0 0 1536715.8 2429898.7 2218302.7 2397662.3 1115112.5 694282.2 1529761.1 580088.6 1352588 1069257.9 1469316.7 1574418.9 1745031.5 2244160.4 3301891.4 2273697.9 2473169.9 2031397.2 1394652.9 2408674.4 0 426236.6 1866272 5232624.8 1925573.4 2922652.2 2612736.9 795719.9 1848375.5 2284504.1 893587.8 543930.5 1440940.1 1789397 672749.7 358408 1245224.6 2026440.4 1651887 1402878.2 2116956.7 1732634.5 1317074.3 757272.4 322894.6 0 0 0 0 2057062.7 1624958.4 1417045.8 1798428.2 2043606.4 2078647.3 3532637.7 1517557.4 2589610.8 1608481 3856518.4 2157254.2 3433984.1 1460038.5 1830042.2 3282986.1 627442.5 987850.7 1570191.3 3373680.4 775378.4 0 0 2951660.6 2384579.4 2244488 790335.6 2763655.4 3612792.1 868057.7 1984230.3 2886592.5 756305.1 1057177.3 1099436.7 1074921.7 2667371.5 357293.2 878688.7 1846966.5 849898.9 1220078.5 1341971.4 457098.8 0 0 0 819745.1 845589 2263619.6 2554207 1289844 2311618 1565954 1841396.8 3685531.3 0 1524835.3 2478205.9 1722150.9 2364326.2 965822 953664.1 778736 1181775.4 1184104 1085904 1288551.1 1047195.1 706552 0 1726624.4 5586852.2 1047390.1 810257.2 1675492.3 897899.4 891526.1 1496841.2 1117302.3 902219 957875 990862 0 1457048.5 1022406.1 1213875.4 944108.3 1322123.3 883333.9 1296233.2 3332582.1 0 0 0 0 0 0 0 2195568.1 0 0 0 2151122.9 0 789355 1036463.2 2082558.7 2683042.2 0 541462.3 0 0 1317130.9 1464318.3 1427302.9 1459404.5 0 0 0 0 0 0 4809828.6 1534488.6 3669437.5 1851957.6 537538.4 0 1109879.7 1288119.3 787528.5 1209528.2 0 1477251.2 0 1053795.7 0 941512.6 1806297.4 786976.7 1423100 0 0 1056054.9 0 0 0 1802933.9 1689667.3 0 1776898.6 3703345.9 3065597.5 3164275.5 0 0 1903790.2 1564323.4 4006495.9 2996438.5 1192317.6 849246 1124841.7 726015.5 1865352 2059048.9 2687670.3 611524.6 769769.7 0 1772732.6 1534055.4 1199905.8 704521.2 1064580.5 1639593.6 812741 651764.2 0 0 0 653614.5 1559945.3 0 785684.4 1317745.4 1159714.7 1159405.4 0 0 0 517099.3 293.1817_85.2 C17933 Thioperamide M+H Unique NA 293.1817 85.2 3 293.1948_85.3 0 0 0 0 0 1513346.3 0 0 2125977.8 0 0 0 0 0 0 0 0 0 5332161.8 0 9314.7 0 2477035.7 0 0 0 0 0 0 0 1362564.5 0 915631.7 0 2528633.5 1239818.4 2411511.7 0 0 151988.3 0 0 1292581.4 311521 3254056.6 1039320.2 0 3413312.7 1529105.2 1897389.7 0 0 0 0 0 1012918.8 0 1869731 709369.5 0 0 0 0 1394851.5 0 0 0 1180388.6 0 1924927.3 0 1627213.9 3816380.3 0 0 0 0 4337312.3 3529177.8 0 1052734.9 0 8985566.6 489133.4 0 0 885693 0 1458916.7 0 0 0 1071091.7 0 0 268343.4 0 335447.3 0 0 0 754512 447487 0 0 679380.3 0 1302506.4 0 0 0 590004.6 0 790458.6 0 545736.6 429853.8 316941.1 591849.7 930041.1 0 0 1130584.2 408447.5 0 882288.4 2153818.6 1789780.8 278794.9 0 278544.6 634936 762128.7 590347.3 965890.1 624400.1 0 22381575.8 882517.6 686923.5 618608.7 791053.9 0 473299.8 858501.5 0 0 0 4990145.6 666701.6 567803.6 1268090.2 0 514314.8 1454805.9 1300324.5 248681.8 1063143.7 0 916313.6 1075837.3 0 910241.9 0 339720.8 0 172363.6 911216.3 0 0 2433296.5 503186.8 0 0 1276852.4 0 0 0 3418937.9 2627329 0 227080.6 385358.7 1211687.7 0 1334761.7 852804.3 706543.3 0 2608330.4 454211.4 0 700789 1721678.7 3191729.3 683727.9 0 0 0 0 0 0 0 0 0 0 0 0 0 677944.5 0 0 923479.8 1691463.5 839811.3 0 773495 175919.1 546606 0 844201.6 1518537.4 234135.2 269685.1 254880.7 1330569.8 1217878.3 919849.5 714009 0 0 0 330236.8 565282 21528230.6 0 325191.9 297593.5 466220.4 794732.1 186510.6 378410.6 500267.3 228836.4 928867.5 190811.8 393159.8 293.1948_85.3 C06535;C15622 Physostigmine;Eserine;GW 7647 M+NH4;M+2ACN+2H Multiple InChIKey=PIJVFDBKTWXHHD-HIFRSBDPSA-N;NA 293.1948 85.3 4;4 293.2011_80.9 3530938.6 2756591.4 2178305.3 1586635.5 1662093.4 2546247.5 2215878.2 1297614.1 4755110.5 3524588.4 1553607.1 2025527.3 1182384.4 2414450.4 1963162.5 1516914.1 4429013 1835939.9 8236245.2 3992419.6 8147728.4 3985159 2186439.1 4582733.1 2401676.3 2243459.5 2230525.7 2161749.1 3908150.8 1113200.8 3603531.4 1424865.5 3142424.9 5234200.8 3933362.7 2769846.3 4294566.9 1784418.6 2090305.8 1472866.2 2254646.6 2316467.4 1530536.2 3326539.5 3431468.9 2706219.2 1119593.4 2044525.1 2475129.1 1627239.9 2278592.5 0 0 0 2089812.7 1729421.3 2876834.6 2869931.5 1825326.2 3267336.8 3350927.4 2233312.6 1831222.1 2638023.6 3079843.8 3675812.7 2997430.4 2954268.6 0 2784717.5 2534022.6 2278082.5 7908973.1 3168655 2583728.4 0 0 10108026.4 1507478.8 3276024.6 3390318 3103902.4 4082491.6 1287820.5 2342039.7 2444867.9 2226278.3 3246514.2 2949344.4 1309116.4 2294824.7 2537948.2 1626844.1 5106862.3 1108106.3 2103893.9 2172210.6 1984546.5 1935723.1 2670264.4 2419779.8 1760616.6 1653570.2 3206064.6 3931520.2 2516821.4 1851959.7 2175642.3 3263612.6 4116253.6 3638865.2 2780876.8 3304705.9 5613833.6 2474029.3 2328597.3 3063619.7 2234463.7 2279555.2 2360928.2 2257146.3 3097232.4 2839537.3 2135845.5 0 1518227.5 11467460.1 2479924.8 1705519.2 3293223.3 1675985.9 3838698.6 2882623.8 3056345.9 1945888.2 2963026.6 2074821.7 0 2553987.3 2471621.5 2875990.8 2456744.3 2122872.2 1962701.6 2861757.8 2696306.6 3386607.2 0 0 756237.9 799428.5 0 0 2218618.9 6290187.8 2417498.6 2200941.3 3125416.2 2308602.7 1832331.1 2638424 2719951 1102764 3315238.3 3912787.2 4772800.9 4338574.7 0 2527389.7 2848154.3 3510961 5056002.6 3468229.7 1485385.1 0 2504861.3 2523471.5 3019370.7 6267742.8 4194096.1 2956233.2 2129504.9 1631347.5 2331515.2 1218952.8 3929449 4082215.2 3541797.2 4795124.6 2898046.4 1725409.3 2979533.9 1789132.3 1176922.4 2598472.1 4111039 2931991.1 0 2388356.1 2667732 1706756 1692478.9 2730853.1 803682.1 7029618.7 2946869.6 0 3007546.7 4964952.1 4025879.3 0 1953846.1 3523559.1 4374051.2 3297152 4956473.2 3427929 2113524.5 1706763.6 6154668 2008736.8 5316308 2180457 2335059.6 1812403 1650367.9 5502016.5 2653693.7 680606.4 3090318 2237788.4 2113323 1860025 672327.9 0 2752433.2 2436384.5 1395102.8 3373202.8 2239376.9 2291840.1 3469222.7 1669641.4 1304817.5 979573.3 1743983.4 2687635.3 293.2011_80.9 C06931;C07514;C07884;C09214;C09274;C10130;C19539;C19540 Cyclobenzaprine;Amphetamine;Dextroamphetamine;Ibogaine;Tabernanthine;Astrocasine;245-Trimethylaniline;246-Trimethylaniline M+NH4;2M+Na;2M+Na;M+H-H2O;M+H-H2O;M+H-H2O;2M+Na;2M+Na Multiple InChIKey=JURKNVYFZMSNLP-UHFFFAOYSA-N;InChIKey=KWTSXDURSIMDCE-MRVPVSSYSA-N;InChIKey=KWTSXDURSIMDCE-QMMMGPOBSA-N;NA;NA;NA;NA;NA 293.2011 80.9 4;4;4;4;4;4;4;4 293.2102_28.8 4662271.7 5890915.1 6223594.5 4643361 4866545.2 7697270.4 4215656.9 5893789.6 6260540.5 13263565.1 15156209.4 5780549 2932195.7 1435268.5 3905169.6 4169008 2713526.2 6456624.7 6652825 5028905.5 4414964 6860752 4638241.2 6668450.7 5196627.2 3173683.9 5296841.7 11350742.4 7489498.6 12058451.8 4543242.4 6054526.3 14788159.6 2668991.2 2357386.5 11713621.6 7975728.6 3917987.1 5134585.5 4416810.5 8374294.6 4573795 6180110.2 5168661.6 13426919 8928147 5260180.4 5229117.5 4318767 3736709.8 6756503.8 6185151.7 7899328.3 0 5140912 4655441.9 4027682 4234582.8 5830629.1 5526561 868091.5 13809879.8 1334079.7 6189342.7 55272 6009777.9 10314128 4894154.7 6680240.1 9781330.1 13093224.6 6361366.8 3121131.7 10127885.4 4643744.3 0 977374.3 3360505.4 6866150 9707039.8 4480157.3 8324291.2 3440570.1 4843357.5 5525742.3 6024586.1 10298105.9 5112698.8 9916629.6 4540423.7 6744086.6 6559271.4 4691924.8 4454002.7 4976679.5 8505054.4 11369574.6 5464094.3 2933418.2 7301992.2 9103455.2 9315082.7 9066552.5 2484618.8 7294170.1 5517479.2 4675687.2 2917240.3 7212827.7 4800143.9 3344512.8 7425782.5 4950872.6 6030367.9 14670386.8 2724179.2 9283449.6 8186913.3 3815920.2 6351411.3 5597512.1 12934356.8 5021070.2 2452382.1 0 3126159.5 2578444.6 4445137.1 6731937.1 3366837.1 3465195.8 10894353.5 6420533.3 8769025.5 2701626.9 6359428.9 8113821.2 0 7138690.5 8218079.2 4329259.5 4708785.8 6586238.7 257241.7 5224266 7892162.5 7375846.2 0 8702743.4 7742661.6 9338492.9 11152441.1 6106965.7 3374224.4 2695867.1 3344090.3 6230535.1 4935789.6 4627140.9 3854687.8 7812365 5107213.1 6230970.5 6176738.8 5489518.1 3676251.8 4575835.9 5774684.6 16566584.2 6753713 5215613.7 3667250.6 4305093.3 7392203.5 6703389.4 5973175.9 10785256 2881332.7 5868584.8 3916467.5 17861626.4 2813163.7 3571674.6 5151713.4 9281573.6 4024251 6256184.4 3947106.4 1319619.4 5467532.4 6075481.4 6408591.6 6290058.6 7667866.3 4956063.8 2862284 4396064.6 0 9079762.8 8735104.5 6022873.9 8194437.9 4497768.7 12125338.6 5105497 4483213.9 7872508.9 3797981.5 4500544.4 7111361.9 6677970.4 8208835.3 7016115.5 5072815 3386724.7 4964710.7 8866431.4 3233877.1 5416002.6 4131246.9 3685030.7 5910229.7 10937914.8 9061791 13031786.4 5429801.9 7236421 4664392.4 3078684 10274665.4 2228953.2 11654233.7 4875102.9 1434124.2 0 3822418.9 7846570.4 3330031.2 8721581.9 6403494.6 2147073.6 5076767.2 4547117.9 5624155 10343698.1 8651202.1 3283022.6 293.2102_28.8 C01226;C04672;C08319;C13816;C14911;C16319;C16320;C16324;C16325 12-OPDA;(15Z)-12-Oxophyto-1015-dienoate;(15Z)-12-Oxophyto-1015-dienoic acid;9(S)13(S)-12-Oxo-PDA;12-Oxo-1015(Z)-phytodienoic acid;(9Z15Z)-(13S)-1213-Epoxyoctadeca-91115-trienoic acid;(9Z15Z)-(13S)-1213-Epoxyoctadeca-91115-trienoate;(9Z)-(13S)-1213-Epoxyoctadeca-91115-trienoate;1213(S)-EOT;1213(S)-EOTrE;alpha-Licanic acid;(9Z11E13E)-4-Oxooctadeca-91113-trienoic acid;4-Oxo-91113-octadecatrienoic acid;4-Oxo-cis-9trans-11trans-13-octadecatrienoic acid;(9R13R)-12-Oxo-phytodienoic acid;(9R13R)-12-Oxo-phyto-10Z15Z-dienoic acid;(10Z15Z)-(9R13R)-12-Oxophyto-1015-dienoic acid;17beta-Hydroxy-2-oxa-5alpha-androstan-3-one;Etherolenic acid;(9Z11E1E3Z)-12-(13-Hexadienyloxy)-911-dodecadienoic acid;Colnelenic acid;(8E)-9-(1E3Z6Z)-Nona-136-trien-1-yloxynon-8-enoate;910-EOT;910-Epoxyoctadecatrienoic acid;(9S)-(10E12Z15Z)-910-Epoxyoctadecatri-101215-enoic acid;910-EOTrE;10-OPDA;10-Oxo-1115-phytodienoic acid;(11Z15Z)-10-Oxo-1115-phytodienoic acid M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA;InChIKey=OYKAXBUWOIRLGF-VMBRNALUSA-N;NA;NA 293.2102 28.8 3;3;3;3;3;3;3;3;3 293.2181_85.9 3634673.6 4725339 1700856.6 1669232.5 3666921.5 2494651.4 4176961.8 2040614.3 3564547.2 1614195.1 2910524.7 1633089.1 1317207.4 3779563.4 3561016.5 1296189.7 4640053.9 3123640 2621747.2 4498375.6 3291923.6 3314500.7 2850368.8 1372404.2 2456197.9 1967151.8 2391848 2190205.9 7047688.5 3639960.4 3429944.9 3651037.9 1343523.7 1402930.6 6825406.6 1137198.7 795717.3 1871825.4 4295481.6 1206255.8 607694.9 1570199.6 2890840 2523956.1 1821679.5 4890447 3431224.9 5408476.1 691923.2 507174.2 5139121.4 5634469.5 4956589 0 2013855.6 2392745.3 2233991 2590108.9 2140340.9 2317956.7 3460952.7 5267739.3 3715868.2 2586689.5 3967362.9 4486368.8 11033783.4 3013987.7 2932720.9 4499878.7 2867490.8 2000456.2 2758424.5 3449986.2 3448620.6 0 0 5094358.4 2426897.5 3555843.6 1531068.3 4858609.2 6280162.2 2920940.1 2576240 4967283.6 2145613.9 1836030.4 2054399.1 1312694.3 1792321.9 865469.3 1284388.6 2083790.4 3010485.6 1865374.4 3811520.2 1473846.9 1445812.5 3880044.9 5315425.2 2291026.9 1982712.8 3461027.3 2280879.6 1508230.7 4492701 3022649.2 2342362.7 7977176.8 4558152.3 3120544.1 5532292.3 2164732.6 6361205.5 858662.9 1790233.9 1556081.7 1969707 1832764.6 1254846.1 3517575.9 1422541.2 1577707 3067295.1 2815957.3 0 1947193.2 2152085.7 3726581.9 1592158.4 1577410.7 2490618.2 2306302.8 1328739.4 1676303.3 3236213.1 0 2686561.5 1652645.6 2464658.8 1312994.8 1687843.9 1240087.4 2769387.1 7010487.1 4082024.7 6968821.2 0 1373723.3 338141.5 0 0 2004309.5 5207030.8 960280.7 1233149.2 1973290.9 874474.3 4991392 3168786.3 3485521.8 942252.9 1303003.3 1960646.2 4250834.8 2720369.7 3024591.1 3299865.9 2444282.7 2404142.9 2096029.1 2960999.3 1009721.4 245248.5 1876346.7 2501096 6869858.7 3703462 7775894.7 4654235.3 2055239.5 2383667.8 2350725.7 4271551.8 3996331.7 2727241.8 1626648.7 3677747.5 2191724.9 2753241.5 4095595.9 1889809.9 6356738 2438926.6 3909796.2 2543687.4 0 4016822 4118543.3 1544537 1148593.1 3379469.6 3471214.8 7245624.3 3021902.3 5288476.6 5936596.9 2784713.4 728047.5 2477600.3 2553300.4 2798613.4 6002770.4 3219658.7 3770191.4 3276689.6 5611766.8 2919312.1 6482483 4444342.4 5358386 2500065.8 2053860.3 5146093.1 3646014.5 4184976 4253676.8 1795281.6 2936021.9 3813837.6 2398525.6 1518608.2 964496.7 0 1126289.6 939254 2821148.2 591103.4 2054417.4 1261351.3 2602849 2007888.7 510363 354073.1 1281583.1 1429161.5 293.2181_85.9 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 2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H Multiple InChIKey=KDXKERNSBIXSRK-YFKPBYRVSA-N;InChIKey=KDXKERNSBIXSRK-RXMQYKEDSA-N;InChIKey=QKEWQOJCHPFEAF-YFKPBYRVSA-N;InChIKey=NGDLSXMSQYUVSJ-WHFBIAKZSA-N;NA;NA;NA 293.2181 85.9 2;2;2;2;2;2;2 293.6402_32.5 0 0 0 0 3345108.8 1623088.1 1368944.6 1985035.9 1974522.1 4175521.7 4184557.2 1978062.4 3522704 1850797.5 1761785.8 1011595.2 2241911.1 5269442.5 2242838.3 1636519 2808467.6 1893701 1587467.5 1035995.8 2340306.1 0 0 0 1590539.3 2674480.6 2286062.4 5946218.4 1269838.7 2060720.4 16221552.9 3323191.7 2509692.4 1088666.9 1717548.9 2349856.5 1477263.4 1848909.3 2755642 832521.6 2634414.6 0 4183898.5 3435615 0 0 0 0 0 0 1224126.1 1403331.4 1145367.4 766772.6 3206102.1 4383415.3 5624921.9 0 1389917.3 722842.3 2416900.3 11096256.3 2542767.3 3401291.9 2070480.1 1953759.7 0 8219241.4 788174.8 514314.2 0 0 1330351.8 1058108 1786707.6 2055520.9 0 3192278.6 0 0 1156950.1 1386579.7 1441471.1 7703017.5 0 0 0 1529440.2 0 5518772.2 0 1420393.2 1898315.3 0 0 0 0 0 0 0 3865450.8 0 1202445.6 390371.2 670597 0 3754180.7 3354748.9 3194850.8 2209355.3 5236997 1534978.7 3267968.2 0 2134043.6 207020.9 3356008.9 5236388.5 198863.3 0 739666.6 1719973.8 0 0 0 0 1099867.9 859102.4 8223735.3 8703764.6 422592.2 2425247.7 657702.4 0 2871567.8 1584821.8 4065411.4 429614.8 2441787.9 7153758.3 3613764 4429995.5 0 0 0 0 0 0 0 1461877.8 0 2098244.2 0 0 0 4090475.6 2038868.8 1254301.7 0 528328 2590372.5 13922615.7 3122136.3 2421307.9 0 0 0 2465946.6 1442253.6 0 0 1451023 0 3967930.9 1416977.5 725723.9 2268983.2 4297985.4 3468712.1 2195517.7 5883341.3 0 3793553.9 0 691536.4 1329586.2 934403.6 1738935.6 5161274.2 1730905.8 1701676.5 3245934.7 0 0 0 0 0 0 2784458.5 4735393.8 1365140 1168113.3 779759.9 1163841.7 1086029.5 0 2483646.8 12146405 1751377.6 1185638.1 251266.6 6056371.8 4265141.9 3422482.9 313079.2 1442819.9 3783345.2 1952195.8 0 0 4881448.3 3836460.5 4246979.6 0 758370.4 1158779.3 3743762.8 0 2764772.2 1354446.5 0 1112589.2 2740200.6 0 0 2200546.7 0 5098638 868475 0 0 0 0 293.6402_32.5 - - - - - 293.6402 32.5 4 293.827_187 0 0 0 0 0 1429144.3 0 0 0 659976.9 52542.7 1521760.7 1331237.8 1567494.8 977863.1 828172.7 907568.6 1126424.1 1004588.8 543563.4 990081.8 892523.3 1304321.8 677640.6 2132360.3 0 0 555585.1 1027363.1 2308172.7 970630.1 1552893.4 633971.2 1559592.3 1311234.6 872352.9 919059.6 1724448.6 1223330.9 1248872.3 83910.6 1190440.5 919503.5 683975.1 671366.3 817138.8 1155802.8 1399730.5 0 0 0 0 0 0 0 933429.7 0 0 1073718.8 0 1161353.5 597571.3 0 0 0 723783.4 552076.1 0 1169648.9 0 514014.1 1178138.6 0 0 0 0 0 0 0 198763.3 944877.7 1569466.7 0 1279620.4 1513020.6 606913.3 777649.4 1193796.4 173231.5 985835.4 1007345.8 1554499.6 0 1761851.6 0 0 0 0 0 0 0 0 0 0 913458.7 0 1439905.7 0 1895243.8 458824.4 624455.2 0 0 706550.9 1223573.5 0 765841.5 994803.1 819316.2 881882 1730127.2 822831.1 1220921.3 0 369733.1 743600.8 0 1106170.3 1655744.2 363677.8 210260.1 1290130.4 678242.6 1934766.2 770148.6 0 787527.2 0 770993.4 671890.2 911776 1165537 888574.1 1027757.7 0 0 0 0 0 0 0 0 576270.1 1332820.6 0 1503950.9 890025.8 1119361 241297.4 1337847.1 770017.9 1889542.7 889871.3 821521.8 2557342.5 912965.8 1513340.1 1037682.3 677190.1 938195.3 1460969 0 0 0 0 287299.8 806820.2 0 842689.1 0 558640.2 906726.6 1625348.4 723606.5 0 571757.7 0 812787.9 0 1241046.7 1238754.6 0 0 1464737.5 1105962.7 0 0 0 0 0 0 0 0 589836.6 0 1384494.5 1266507.7 0 0 0 0 1626237.8 743971.9 0 0 0 1290851.4 0 1211998.1 0 138235.8 0 0 0 0 0 1531877.3 1119618.3 1373266.5 384663.2 0 0 0 1111909.8 0 948396.8 1407414.5 208922.2 824223 1045488.2 684284.5 1908235.2 747456.5 0 0 0 0 293.827_187 - - - - - 293.827 187 4 293.8482_50.5 0 1870767.9 2404196.4 6427621.5 0 3601150.8 1227741.2 3387481.3 3304197 0 2606977.7 1813646.3 2226145.3 2955535.2 587061.5 1293848.3 0 2757810.2 0 1890854.3 3128504.2 1501272.8 263063.7 1554162.3 1038846 4868791.8 2279423.2 1588327 0 4284463.4 3474082 2912571.4 2189674.3 1777050.5 0 1698390.8 1838258.9 95337.8 2193110.8 3177231.3 0 1909527.6 0 855544.8 2003361 3067895 1760191.7 1233313.5 3901036.7 3523571.4 3355682.6 1653104.3 1485219.8 958475.5 0 2964028.2 1945563.6 4170080 0 377353.7 4049286.9 5337217.7 1726083.4 1694694.4 0 0 2628116.1 1867044.1 4412127.9 2151488.1 5034605.7 2299708.8 550108.3 0 1548245 1481771.1 0 2761949.8 2475313 0 0 0 0 4262435.5 1736668.8 2485590.9 1933265.3 2636691 0 0 0 964982.9 2127579.2 0 809867.6 0 2133232.3 1684342.8 2920049.3 1667815.9 3415395 1439265.6 1565524.5 0 2634932.7 5479926.2 0 2947463.6 1380325.7 0 0 2629240.5 3428711.5 684387.2 2938102.3 0 0 0 0 0 0 2865287.4 1472194.4 1706573.1 0 0 0 0 0 0 0 1812180.9 0 0 0 0 0 0 0 3687888.5 0 0 0 2171113.7 0 0 1549179.3 886422.8 0 1332389.8 5349128.8 2687422.6 1543533.8 0 0 0 0 2152459.9 1268514.9 0 0 0 0 0 0 0 0 0 0 3870922.1 0 3170499.8 0 3278117.7 3839855.5 0 4748501.9 0 0 2511525.1 3289091.8 1538018.1 448962.8 1158807.4 0 2796131.2 0 1886836.7 0 0 0 0 0 0 0 0 1489449.7 0 1327399.4 1950125.3 2028023 1713793.9 0 0 5763398 0 0 0 0 1222564 4303367.6 3651465.8 1130215.4 0 0 0 2241518.6 0 1530107.8 0 0 0 2071576.7 1558315.5 0 0 0 707951.9 999868.9 1904567.4 0 2067287.5 0 4305946.3 0 0 2606692 0 1057838 0 0 0 0 1775930.2 3327894.1 1636221.4 0 293.8482_50.5 - - - - - 293.8482 50.5 4 293.8785_67.2 571090.2 0 0 0 405532 1023006.5 3345957.2 163525.8 1649358.5 884142.5 195856.6 2539888.2 560104.2 411371.4 0 2325853.4 1281028.5 785240.2 0 1425192.5 955370.7 831245.8 1755705.8 452691.5 828879 0 0 0 1816347.3 0 1142950.5 446017 847835.7 725628.5 860821.7 1401643.9 3366545.8 1749233.2 1391652.5 816695.6 1632087.9 756866.4 267143 399115.6 645833 321584.7 557625.7 0 504988.3 0 0 0 0 0 836259.6 739588.8 0 2189032.6 0 549897.5 704911.1 0 737877 1304159 0 906149.1 923546.9 878879.2 502379.4 2202084 0 1154316.7 0 824006.8 0 0 4178955.3 550136.5 1994592.4 516752.5 979018.3 603696.1 1047135.4 539383 3379968.8 707406.3 711157 809164.1 701685.4 0 780433 1893321.3 536559.3 0 537416.3 750117.2 762957.2 0 0 0 0 0 0 1972139.3 663362.2 551340.7 409989.5 1975998.7 2526602.9 0 610467.3 388001.2 628911.3 856891.7 436955.1 1944706.9 1081590.6 607540 1412462.7 430396.6 291018.7 0 484061.1 0 3092402.6 776246.6 1448480.3 554716.8 0 315190.8 692274 2186160.5 480559.5 1050331.3 1484402.8 0 0 0 516745.6 1794213.4 865300.8 1084891 306759.5 1437656.3 1105213.3 1100422.2 0 0 0 0 0 0 1188757.2 695660.2 2978533.6 1677096.8 0 670124.9 654836.4 1005472.1 756165.3 705412.3 625879.4 729271.4 829501.6 1068497.2 565486 540125.7 0 435515.6 505135 4183303.5 0 0 0 775531.1 1643625.1 1018101.3 812974.7 719972.8 0 898810.9 0 630067 0 453917.7 2047017.9 2432000.4 0 762133.1 764593.2 0 606610.9 804084.6 843229.8 928867.2 0 0 0 0 0 0 845920.8 0 613224.1 565019.8 655446.6 0 721608.6 0 2221843.2 857234.9 3385665.2 0 985064.5 859330.2 624505.7 628851.5 2240163.5 1915831.3 605498.4 448563.6 0 0 0 0 0 0 0 831331.6 0 2487926.8 0 386323.1 0 1019496.2 1222766.2 884114.2 758043.5 203608.3 932976.5 677533.9 612634.8 0 0 0 0 293.8785_67.2 C16246 35-Dibromo-4-hydroxybenzamide M+H Unique NA 293.8785 67.2 3 293.9299_99.9 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 1109705.8 336245.8 0 0 0 0 1104036.9 0 0 0 0 0 0 0 0 0 0 1033254.8 0 0 0 0 0 0 0 1004406.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 923119 0 0 0 825889 0 0 0 0 852244.7 0 0 0 0 0 0 0 0 0 1142483.6 0 0 0 0 822724.9 0 0 0 0 0 0 0 816330.4 0 0 0 0 0 520543 0 871710.5 867695.4 0 0 0 0 762189.1 679059.8 790406.7 0 0 0 0 0 1042962.8 817953.4 0 0 0 781802.5 1021277.1 0 0 0 0 0 1388906.7 0 1294675.3 0 1144552.8 0 440842.5 0 0 560721.9 629070.6 427627.4 0 0 1748594.2 1288020.5 1179377 0 0 1433761.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 828105.4 0 543883.1 0 0 0 0 0 1190139.9 0 0 0 0 0 0 0 1570489.1 0 0 0 0 0 1723504.8 0 0 0 0 0 0 807642.1 752186.6 0 0 0 0 0 0 736977.7 0 1725596.7 795487 0 0 0 0 0 730229.2 0 771322.7 786844.6 0 0 0 0 0 0 0 0 0 0 293.9299_99.9 C18941 Halacrinate M+H-H2O Unique NA 293.9299 99.9 4 293.9431_59 0 0 0 0 4118982.8 0 0 0 0 0 0 0 0 0 0 0 634402.7 0 3924983.4 287639.2 0 6422999.6 0 0 799654.9 0 0 0 2727211.2 0 3212886.7 0 0 0 6609802.8 0 0 0 778417 3339115.7 2261172.9 1924106.4 0 0 0 4114937 0 297934.4 1773415.7 0 0 0 0 0 0 0 2467318.8 0 1046055.3 0 1615671.9 1810827.5 0 4858798.5 2068111.5 4003167.4 483598.7 0 0 0 2814875.3 0 0 0 0 0 0 2859711.9 1880367.9 3227880.1 0 2731484.2 9928312.6 507817 0 3243626.6 0 0 4093004.1 0 0 489138.4 0 0 2234946.6 0 0 0 0 0 0 0 0 2781705.7 0 0 1320266.6 0 0 0 1565342.3 4350168.9 2027552 0 2672632.8 1033647.6 331288.1 0 0 0 0 2292946.2 0 0 7073544.4 3603064.2 0 0 6665691.1 3986798.8 319186.8 0 1933565.2 4775440.9 0 0 5742090.4 0 0 0 0 0 2599875.3 407878.1 1744058.6 1552284.7 0 0 0 0 2999511.6 0 791785.7 0 0 0 0 0 0 430425.1 0 4673491.2 0 0 4100116.3 2677973.3 0 0 0 4166387.8 0 0 0 0 0 0 0 0 2993013.2 0 0 0 0 2230843.1 0 0 6395558.1 352543.3 2928992.8 0 0 1095760.5 1091724 0 0 7892416.3 0 0 0 0 0 0 0 4022692.5 0 1252678.2 0 0 2377071.8 0 0 0 4835981.1 0 1626970.6 0 1093313.9 4166397.7 0 0 0 6889329.9 0 0 1944742.1 6000314.1 1667611.8 0 0 0 0 0 0 478077 0 0 614490 0 0 0 0 0 0 0 0 0 1546216.4 293.9431_59 - - - - - 293.9431 59 4 293.9724_50.3 6923110.6 8867690.6 7336203.6 7072102.3 5878728.2 5824878.4 5824810.3 6239553 4959058.3 6915341.8 5900304.9 6203177.7 6385539.6 5921787.3 5126211.3 5038166.7 4798055.9 4667116.2 6230318.5 5574135.5 7185238.2 6728753.2 5962633.4 5001675.4 5042910.2 6850976.9 7310362.2 7806724.6 6195675.3 5675586.4 10506585.5 6699461.8 5066759 6279426.2 2642926.8 5102831.6 6226036 3754844.4 6148959.1 5630642.5 4191221.8 6558272.8 5611232.3 5034578.4 7341107.8 5808119.9 5420252.6 4884421.1 6353163.2 6515401.2 8580806.3 8290882 5281127.9 4579807.2 9698474.5 5109834.6 5489600.5 5474160.7 6119237.2 7139641.7 7333281 9296433.7 6888485.3 5934401.6 7709750.1 5540480.5 6496947.4 5895012.8 5622792.8 6434775.3 7929095.7 5685708.9 6342112.4 4851466.3 6775756.9 8178210.4 3702241.4 6332878.1 5860387.6 5663528.7 4798552.5 4220635.2 5113775.9 4263329 6689188.4 6598652.2 4936803.9 5821676.6 6063388.9 4888702 5016060.5 4752292.4 6444477.9 5439462.4 6159953.8 5353488.8 5981636.5 6649686.9 6562757 8437271.2 8462014.8 7719013 7292404.3 5847898.2 7523584.1 5718155.4 5992142.1 6987700.9 5827465 6366142.4 7110215.2 6040302.6 5742583.1 5759864.1 6394577.2 5512194.5 4410689.5 5640600.8 5078789.1 4647029.5 6816892.5 6653445.8 5546562.7 7165836.3 5488460.3 5480564.1 7453828.3 4838277.7 3318717.8 4909661.7 4427411 5369707.4 4837216.5 9087648.2 6493640.8 4105048.7 4562490.4 0 4164016.5 7748492.7 5173178.3 6249932.7 5331020.1 4376988.7 4321873.9 6932555.1 7315285.6 6783064.1 3876309.4 7732053.5 5468499.9 5137331.8 6663229.4 6357259.3 5812685 4764922.3 5588545.3 5235380.3 6719520.5 5035823.9 5709509.1 6996029.7 6849601.6 5060180.4 6396091.7 8271735.9 5996417.1 4178312.6 7331559.3 4797494.3 5366060.9 5611461.3 6573435.8 4574494.9 6838326.5 4728079.8 5358913.6 5558483.2 5736436.2 5293065.6 8871684.1 4800566 5451268.7 4923142.6 5033923.3 5542546.6 5521742.4 5914951.8 6034966.5 5953640.8 10747698.4 5610616.1 4800896.2 5621465.9 8142721.9 5292476 7675609.5 4208461.4 7550996.6 7954585.6 6494850.4 6574559 5791109.4 6249470 6427314 5419271.5 8129017.4 6620864.8 5191637.2 5991364.3 7590181.1 7218454.4 5888634.3 5447436.6 7139520.4 6410612.5 5348088.8 4301968.8 8640207.4 6875885.9 5205850.8 6145283.8 6669087.7 6893532.6 4824676.2 6953482.4 5694548.2 5904700.5 4783425.5 4950696.7 6805119.8 7587061.4 4119596.6 4475455.7 1315378.1 7321947.3 3878253.9 5915706.9 5106958.5 5476937 5228071.9 5090219.7 4228845.1 6813719.2 6505851.2 7110832.9 4532927 293.9724_50.3 - - - - - 293.9724 50.3 4 294.1459_78.2 8666192.6 0 2714855.6 2401636.1 2372781.5 0 13270166.5 8793800.1 13643131.3 5849483.7 3855797.8 11857590.2 5633644.1 6871348.9 10129514.6 7658111.6 0 5360188.7 9270378.1 0 0 11344026.8 10144191.8 6594548.6 5461551.9 3680714.1 4481017.6 8954827 750977.8 4249699.3 7113889.6 3350328.2 6676308.3 8657675.7 667982.4 6112348.4 5824978.3 10917062.7 4750285.1 0 6007183.6 5875180.6 6819953.4 4232319.6 4050650.5 0 5471510.3 7055541.4 0 1479299.1 3820903 4161625.5 4928869.6 0 4514761.3 1209850.6 10610828.9 1285197.2 8997962.3 9032966.2 8071908.2 7025474.6 5558880.5 3787117.9 15258476 1850306.2 1875298.5 7473852 7565676.9 12057847 3917054.3 11076533.6 4958661.9 8909079.9 5474091.5 5613543.9 0 16563521.2 1628821.7 6327421.3 3480567.9 12685533.7 2896695.7 2860323.2 10030526.1 6338261.7 3965200 4118339.7 5614968.3 0 6568586.6 5337080.4 4089049.2 1436139.1 6651859.8 8950839.5 8406591.5 808118.9 2960706 3276219.9 2955207.3 2929966.2 2489084.8 11930606.7 5525908.9 7838078.2 6156312 6221542 6392195 15422977.7 13820215.1 9213185.2 15267577 9257894.1 9138094.8 2382792.3 5954598.4 3106905 6869286.7 2553532.4 5900755.7 7442703.1 7280469.6 1359821 0 4692494.1 931211 4532016.9 2357222.5 9260559.1 5562788.6 5328805.3 11059663.5 9010854.5 2524711.4 4691874.6 7073058.3 0 9969380.2 5665715.8 3239744.5 5695383.4 3551308.6 6415129.8 10772320.8 10331475.6 4843450.7 6250988.7 0 3313463 1464041.4 0 7639122.8 2813335.3 7748649.1 4740989.2 2949325.2 4523532.2 1404614.2 4737719.9 3533673.7 2086674.2 3092911 4915415.5 5034358.3 1543261.6 3722559.8 1710281.7 7500190.2 7588596.3 6834971.4 10775717.4 7092674.6 6843015.4 606594.2 4969262.8 4790841.5 16627309.5 11981232.8 14392391.4 9270822.9 4066111 5198931.2 8963744.1 9212493.7 5472282.4 9799871.7 8178099.1 11547081.8 3595584.5 4728341.6 1937640.5 10243421.8 11785924.2 9355588.6 8970809.9 4354855.2 3040761.1 3327597.7 3385996.5 1943789.3 1195572.9 8550104.4 4366325.3 12144948.6 5374942.2 9302562.4 10311363.4 14877688.7 3937442.5 1313802.9 4521830.9 4806126 9342750.8 11327636.7 9476231 16001151 1188264 3270571.5 5199133.3 4215612 11245550.9 3646382.9 3550251 7693295.8 12455646.3 5316019.9 8881102.5 5338435.3 3638737.4 6441269 0 5222709.4 1747623.6 0 2729131 3405143.3 6924967.5 3895003.2 9525793.1 4734272.6 8208339.8 4814455.3 0 0 0 4763494.4 294.1459_78.2 C18544 Simeconazole M+H Unique NA 294.1459 78.2 3 294.1544_45.1 7495291.4 2543550.4 1026298.1 1035369.8 6016020.3 9476885.5 1039940.1 3438818.3 1079100 3929678.6 18654639.4 1051600.5 2431889.9 1066450 3422402.5 1076249.3 5492090.8 8450745.1 14267268 10171764 9814214.2 4897075.2 1061286.1 12921232.4 7696347.5 1038833.1 1126504.2 18335847.8 16120433.1 10145727.4 3480887.9 6305216.4 2198342.2 3220513.2 7485963.3 13663442.4 7750332.8 0 10689472 5917453.5 2967968.8 5906625.4 4105638.7 5977369.7 8553221 10267226.3 9902715 4915044.1 2193234.8 1665105.2 0 0 0 2450944.4 5029602.9 6580484.1 0 9305059.8 1268671.2 6022366.2 10719324.8 13001679.4 6646734.9 6530797.2 13318649.3 11814742.9 14482106.9 3984245 4413150.4 0 12731923.6 0 8689870.2 17307939.2 748765 0 0 1652669.3 10995105.1 12354562.9 10526841.4 7937062.5 17315579.3 3611929.2 537832.3 8732087.6 2939069.7 5349629.8 7711834.8 3426686.1 9919884.4 6633629.2 4283423 11745368.6 255869.1 4177595.3 3134073.8 1923048.4 2031799.3 0 0 0 308556.8 2013337.5 11627356.3 1509340.1 4998018.1 3417337.1 5079632.5 1917479.2 1909890.1 4705693.7 6174389.8 5733866.5 15127560.8 6418306.9 12604309.4 19454461.4 5094301.6 6504680.7 5200195.4 10914712 1702247.1 1201305.1 8164451.6 3427321.2 14390803.7 5928608.7 7872128.6 1319844.9 2524453.4 14956517.5 0 1763440 7169425 15688856.3 229591.1 2738637.5 2156369.3 6841042.4 8721335.8 3647970.5 10249476.4 2751988 229768.6 10491283.2 5115453.2 5127658.2 4703964.4 0 0 647100.7 3843487.7 15144867.8 4955644.5 1201527.6 4743621.1 3896540.7 3978978.3 10060780.2 8539116.6 9498948.6 3916295.2 1025194.3 14957565.9 14667608.7 0 5988213.4 21972793.3 4845545.7 3639050 5372356.5 3803674.2 776968.8 650669.2 6314247.7 12996158.2 4533327.6 1864707.1 6378123 15265367.6 13891582.9 3317819.4 3307358.7 1994432.8 3349349 7173466.9 3631855.5 3603219.9 5741719.1 7193605 8380809.9 4053712 4213588.5 5127823 4775213.9 0 611409.5 0 0 667519.6 1544500.1 4480830.7 6556967.7 1667437.4 7265932 7137896.1 8651428.6 4849674.4 11136346.7 14725622.8 14891715.3 16257859.7 6317873 0 5302930.5 3070896 13369427.3 6759381.5 9186593.5 6281495.8 11919244.6 3156135.7 1102384.9 1062982.5 2500127.6 20584313.2 4821097.9 3333728.2 9739985.6 1997395.5 9668117.7 0 2567682.1 0 7036888.2 8949120.5 6558525.7 5892941.9 1391990.6 4661240.3 6805414.8 5137768.2 974961.3 1033843.1 0 2902851.1 294.1544_45.1 C07207;C15628 Zalcitabine;23-Dideoxycytidine;SR 12813;GW 485801 M+2ACN+H;M+2ACN+2H Multiple InChIKey=WREGKURFCTUGRC-POYBYMJQSA-N;NA 294.1544 45.1 4;4 294.1789_84.5 10586975.5 4899725.9 5093504.4 1791686.5 8085658.8 1482354.8 1889204 0 1929809.1 1738507.8 3149638.6 2418876.2 1690838.5 407103.6 622641.4 1273516.5 1618588.2 1133440.4 436385.2 2242813.3 1707731.3 2465225.3 2929470.4 367515.2 3558351.5 0 0 1925408.3 5930667.6 1847198.3 1396261.6 2316124.9 0 1155894.2 0 0 124850.4 536385 225688.9 0 1220312.3 932072.7 1703988 8402133.9 6019032.6 7073297.5 8928289.3 7487037.6 0 0 0 0 0 3755734.6 1326261.2 2045146 1213864.8 1658244.1 3725972.8 5480282.7 8565443 0 5625224.6 1965841.5 9503308.5 4177014.8 3325067 2805119 4198404.8 4815494.7 0 628688.7 1884024.5 6890648.9 865908.2 0 7917201.3 6424242 2732876.5 4503706.2 764172.2 9310983.5 10724911.6 0 396248.9 2378317.9 0 994909.1 1300170.3 0 380076.9 0 0 2560660.7 0 531282.9 1412672 0 0 0 0 0 0 1336756.6 2080038.2 1628070.9 1470309.2 1537079.7 1754505.9 4672905.4 1626083.9 1565994 1673295 1927245.6 1621682.7 1475187.1 0 1135156.9 1308852.6 1295893 1463202 1271690 1435055.1 0 1273497.1 1606836.9 3482802 0 0 1231406.4 1381709.5 0 5315610.3 1491907.4 1199807.3 0 0 58065829.4 1266270.2 1839808.8 1337640.5 1333491.6 1618877.2 1280821.5 1466487.1 1509598.3 0 0 0 0 0 0 2244953.7 0 2975638.6 0 2391540 1916712.8 1863709.4 0 2236003 2356585.5 0 0 0 3300435.7 2708890.8 2117033.3 0 2703450.5 1385272.1 638973.3 0 0 0 1225828.6 2563002.9 3916954.9 4180382.2 5471064.4 0 2891157.8 5959719.4 2275109.2 2702400 1599092.4 0 784276.8 3384612.5 1112142.4 2497798.8 743849.5 814636.8 0 0 2046034.5 0 0 0 0 0 0 393857.4 0 0 6641652.9 465795.4 253205 9321814.4 33620.5 431035 420714.6 7285698.6 1234929.7 0 1001934.2 0 542138.9 0 0 4473548.5 0 0 0 184494.3 289826.6 0 31911.5 0 66176.5 0 0 0 0 43185551.6 0 0 0 0 0 0 0 0 0 0 0 0 294.1789_84.5 C06546;C07056;C07144;C07513;C11703 Mescaline;Isoproterenol;Isoprenaline;Metaproterenol;Orciprenaline;Methoxamine;L-Isoprenaline;Levisoprenaline M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple NA;InChIKey=JWZZKOKVBUJMES-UHFFFAOYSA-N;InChIKey=LMOINURANNBYCM-UHFFFAOYSA-N;InChIKey=WJAJPNHVVFWKKL-UHFFFAOYSA-N;NA 294.1789 84.5 4;4;4;4;4 294.2064_19.3 0 353754.8 370185.9 0 0 0 907628 0 384346.1 0 1965670.4 0 0 0 0 0 0 0 0 0 0 0 698047.5 324898.9 0 391764.2 0 0 0 2020523.5 0 0 0 0 0 0 0 1013290.8 726418.9 993129.1 2705566.3 1099407.6 1450307.4 3795833.8 0 0 0 1880951.3 0 0 0 0 0 0 947160.4 2594455.7 834807.3 344199.6 0 574079.5 1432650.8 0 0 1844731.4 3500625.3 0 1306304.8 2130602.4 394053.5 0 1731261.6 0 0 1710623.7 0 0 0 0 2623333.1 2514189.2 0 2221789.1 0 827799.5 609003 1601782.6 0 541897.5 3128713.6 2491788 542058.9 1413852.3 2439822.8 0 0 899427.9 0 0 0 0 0 0 0 0 0 846970.9 0 1457769 0 3940098.1 0 297242.8 0 1100820.2 0 1531553.8 304161.8 1934872.6 840748.3 1262755.3 1040381.4 0 0 0 0 0 0 0 0 0 623363.9 0 0 1017890.1 649319.8 0 1731696.3 0 1722627.4 0 0 0 0 0 2171420.4 0 0 0 0 0 0 0 0 0 0 1637609.2 2262510 736554.3 0 1544642.9 781279.8 0 719047 0 0 0 0 0 0 0 0 0 0 0 0 2172983.3 0 0 0 0 293700.8 0 0 0 0 0 0 0 0 0 0 0 0 20108.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1258105.4 0 0 0 0 0 0 0 0 0 976609.5 0 0 0 0 0 0 0 609691.2 0 0 0 0 0 0 0 0 0 0 0 0 1891881.9 0 0 0 0 0 0 294.2064_19.3 C04875;C07892;C20216 (-)-5-(tert-Butylamino)-2-hydroxypropoxy-1234-tetrahydro-1-naphthol;(-)-Dihydrobunolol;Pramoxine;Pramocaine;Nordihydrocapsaicin;N-((4-H ydroxy-3-methoxyphenyl)methyl)-7-methyl-octanamide M+H;M+H;M+H Multiple NA;NA;InChIKey=VQEONGKQWIFHMN-UHFFFAOYSA-N 294.2064 19.3 3;3;3 294.2152_85.9 14867930.2 5274275.4 4724802.3 4449567 10399415.6 4663020.8 5039444.9 3306136.5 4788833.3 3813481 4575899.6 3582479.4 4568733.3 4830310.8 4908952.6 3536934.4 4870708.3 4658126 3543388.3 6093455.5 4852376.3 4726434.9 4977793.6 4356980.2 4645169.2 3887315 4011876.5 5140741.9 8551503.2 5466644.3 4730154.8 5494222.3 3147986.5 3729479 6560893.8 3415000.9 3116112.3 4292864 4329721.7 3863384.8 4709873.4 3254563.5 4857885.2 9888450.4 7988598.2 10703012 11528470.7 10466235.6 2816797.3 2589914 14456459.4 11864580.4 10729563.8 10548996.2 4383869.5 4985406.5 4365888.7 5115574.9 5634120.2 5718791.6 6758226.4 8871672.3 9108842.8 5238152.8 7504314.6 8444547.2 8432487.8 6332710.1 9008048.8 9735182.3 4742054 4035184.4 5830145 7424954.8 7356650.2 7678389.8 4802155.3 11498819.6 5603828.2 7275500.4 4656942.9 12529121.5 15037938 5638326.1 4288525.2 7083555 3801036.1 4210302.8 4572127.5 2407947.6 4348120.6 2160344.9 2406553.1 4090893.5 5587423.3 3991851.5 4738604.9 2344755.6 2427981.4 7926318.9 8022209.6 3553762.2 3140226.7 4462548.1 6649084.2 4779638.2 8212003.1 5955247.8 5594157.3 11088985.4 8517697.5 7011650.6 8148128.8 5710860.6 9485673.7 3400249.7 3947795.7 3371867.7 3892258.5 3597901 3345580.7 4886936.7 3333639 3165130.2 5509250.2 5351461.3 9318055.1 4105775.5 3623847.5 5303228.9 3606374.9 3401297.5 5041679.8 4556591.2 3960525.7 2225986 3776162.9 0 3699553.1 7310596.4 4992550.3 2568544.3 5336485.1 3730061.8 5079162.8 8424498.7 7383739.7 7158416.2 19354780.3 11858422 15971560.1 460441.5 2432891.1 3109553.7 7543938.8 1382942.9 3015470.8 3619049.9 3211617.8 7033545.9 5383788 6504015.3 3235546.7 3120698.7 3081228.4 7585624.2 5391408.4 5677407.7 3346906.2 5417085.2 5671919.8 4473886.4 5086552 10251922.9 763745.2 4820434.9 7120548.5 8365030.6 5527133.9 12267260.4 8489594.2 4750075.7 4081074.2 5760219.3 7516474.5 5546198.2 5399013.8 3842653.1 9091750.1 5591630.6 5479291.5 7773026.5 5432404.9 7006531 3931955.7 6414756.5 4292024.6 3141053.9 6001964.6 4518137.2 2792581.8 2631700.4 7418413.9 5679462.6 10887678 6881313.7 10245071.8 9101787.8 6667516.6 4180382.5 7093191.2 6913394.4 5684319.6 11355023.4 8153035.1 9766253.7 7043141.5 6792081 4853881.4 8041846.3 8870071 9749497.1 5213039.4 4557535 10282428.3 7629016.9 7851572.1 6327504.3 4032470 7029219.7 5047546.4 4249433.4 3317283.1 2921205.8 0 3166249.1 2166674.3 5370563 1965553.7 4155756.1 2938781.3 2778116.7 3813981.7 656716.7 429913.6 0 2273060 294.2152_85.9 C07230;C09856;C10592 Molindone;Carolinianine;Elaeokanine C M+NH4;M+NH4;M+2ACN+H Multiple InChIKey=KLPWJLBORRMFGK-UHFFFAOYSA-N;NA;NA 294.2152 85.9 4;4;4 294.7511_21 384247.7 250838.6 127241.3 214092.2 236718 190691.5 205608.7 166073.7 145455.3 312489.4 195850.2 235197.1 199898.5 154697.5 152634.1 213042.4 634460.6 210104.6 93047.6 291015.6 418842 307440.1 324990.4 255060.5 117905.1 216829.4 214506.4 200435.6 187420 348254.6 117444.8 76390.7 281704.7 112535.7 134535.8 278776.8 153148.6 321469.3 99063.5 135834.3 121741.7 197154.1 374356.3 139308.3 304598.1 0 223665.4 186270.7 197857.6 300118.5 141433.3 119025.2 87164.7 155793.3 132007.8 155099.5 246068 184227.9 169798.7 205250.8 152841.8 251425.2 166549.3 153922.5 257785.2 187064.7 156151.3 215970.5 206473.7 186320.4 168284.3 284142.7 220870.2 185323.4 104586 142847.5 87725.9 202997.8 204704.4 925735.3 246700.8 240888.2 201227.6 154807.9 129773.8 269206.5 281715.4 191129.6 108584 167335.2 203311.1 254123 199326.7 281754.4 259635.5 367872.1 182911.4 190528.4 145683.2 338603.1 170222.5 174422.7 198874.6 185036.3 204783.4 209871.2 156323 191114.9 151332 178966.2 132932.9 199681.9 188859.4 174598.1 147708.5 297911 216086.5 154730.9 204943.4 251116.3 200822 196877.8 225559.1 226624.8 149469.7 171942.5 572738.7 163206.3 196917.7 223788 237119.6 165136.7 199972.7 187976.8 220917.5 165354.2 180830.8 1045893 194678.9 298028.5 167105 208037 249920.3 187122.7 163683.6 186363.7 168183.2 135765.8 200649.2 502736.8 163167.4 180708.7 347739.1 108393.4 351969.8 335752.7 130531 234235.3 177172.9 240823.6 160993.3 169348.4 172451.5 273970.8 143459.5 275609.2 143723.2 214358.8 105685 136979.4 580297.9 124905.9 159620.8 290621.9 129031.7 198127.2 222756 80775.3 218948.9 137053.3 265074.5 119739.6 143147.2 205022.8 215470.9 212114.5 150037.6 227772.9 164286.5 41552.5 225197 232581.4 159850.3 162522.6 169479.9 140760 237953.7 803611.1 201355.9 184287.6 226754.8 270166.9 202624.4 189130.7 176203.9 212501.8 394578.5 205476.1 169748.2 196829.9 197956.2 222895.5 212941.8 247474 200835.1 287600.5 192495.9 191559.5 197631.6 178453.1 188327 196416.7 1007773.3 210659.1 167272 195070.3 200455.7 161980.8 208971.9 160248.3 155542.5 196429.4 196102.5 206606.5 717706.9 198019.1 202033.5 178891.8 194244.5 204810.9 174454.2 167092.4 167304.1 196778.9 179648.9 234778.7 191522.9 294.7511_21 - - - - - 294.7511 21 4 294.8429_51.9 8295356 6275233.8 10861449.3 5657004.3 2020871.3 10509176.6 13587141.6 2288004 3359818.6 0 0 3125769.8 6772179.6 2285383.7 0 10656300 1618507.5 0 0 1910366.1 4870541.8 4636392.6 2487324.3 8851322.6 4212619.5 5298645.5 7493653.9 7773235.4 2814382.9 2807512 0 5636636.9 4307453.8 1464803.4 0 5777055.4 0 3595775.6 3756018.7 0 0 2902015.6 0 360503.7 2097449.5 1944870.7 0 2471642.2 6223603.5 3785453.6 0 8697685 6194430 6365266.5 1725286.1 4615002.1 3198461.1 6468131.1 0 4047585.4 3997601.8 6165704.2 101053.6 2713951.5 0 0 3469317.2 9569770.7 6883416.1 1950615.2 0 2169346.7 0 3065300.4 5187683.6 5040049.3 2924531.2 3321933.3 1669372.8 2426313.9 2484578.4 2584555.7 0 3881440.6 6937604.8 3052150.3 4068449.8 1422494.3 3458834.9 4206638.2 2632252 3717305.3 7729066.5 6452905.5 1723926.8 1211157.2 4429595.6 14633689.7 9854590.9 10167472.6 10372004.8 14579599.7 10067471.2 4137680.8 0 3858580.1 2120987.4 8516650.9 2401283.5 2297236.5 5933006.7 2629276.5 3140122.8 784810 3238797.7 2984181.4 11612734.8 7591467.9 0 6736177.4 0 6138900.1 0 8006034.8 0 6844440.3 0 2544289.6 2476324 2211348.4 3779982 3149579.9 2477329 5315804.6 1548228.9 2588499.2 0 0 2108080.9 2675787.2 4568844.8 2385598 6737503.3 4020919.5 6629458.5 1031209.8 6134837 3382090.3 5525558.6 8063370.2 6521604.7 10890017.2 4362589.8 3285408.5 0 2016189.6 2520238.6 4592550.5 7237892.4 1065677.4 2411395.7 10144844.6 4385203.2 3814208.9 6472398.5 0 3621798 1713010.5 7714290.7 7698511.6 4930113.7 2371277.7 5281950.7 6743554.9 4442241.2 0 4271686.3 10471195.9 1144113.7 3314646.7 8947201.5 0 0 0 0 2576459.3 692301.5 9644711.5 2248660.2 326653.7 2495382.4 0 0 1257302.2 0 2560122.5 0 0 9452812.8 4747259.4 13400776.4 7675149.5 3453830.2 2404894.7 0 0 1232259.3 3168972.7 2776820.4 6042274 5424122.7 5092399.7 3099688.2 0 13206388.6 3153545.8 2407083.9 9520236.7 5941028.3 4038603.5 969956 3261370.7 9459139.3 6577270.5 3747261.5 2030299.4 3659882.3 2063984.6 3187282.7 1912623.4 2710510.3 8288250.9 3073227.2 1926582.2 0 3139213.1 8494032.2 2660311.5 2367666 2111131.3 1987863.4 3142844.6 0 7021843.6 10066535.7 5462429.9 0 294.8429_51.9 - - - - - 294.8429 51.9 4 294.8657_36.5 0 0 11492827.7 5677365 0 0 0 7444906.4 0 0 0 593421.6 4326724.1 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 2705720.7 0 0 0 689887.9 0 0 6898332.1 13872770.1 10167075.4 7723301.2 11816343.9 4463544.5 3081270.9 611122.9 1982049.4 8582462.6 0 674455.6 7742224 1102847.4 7327655.1 664067.7 0 0 0 2863644.8 6746639.5 4550667.7 15330436.3 12764247.8 12357937.4 0 4526502.1 0 0 4349448 4551655.3 713672.6 0 0 0 0 567951.5 0 0 0 5083743.2 691616.6 0 0 0 2039860.7 0 1984726.9 2761053.1 12108761.6 0 0 0 18937885.8 0 4271409.9 943449.2 4245353.9 4705589.7 975374.8 0 0 0 1960051.4 0 0 1324812.8 2212478.8 0 0 0 0 0 7625215 0 0 0 0 903751.7 0 0 959345 0 0 0 0 2720162.4 2615620.4 0 0 0 2335682 6776087.9 6846868.7 3836656.1 9262768.8 0 0 7587234.1 6695988.5 0 0 4433226.1 0 0 0 0 0 0 0 0 0 2883149.3 0 8054134.8 0 0 0 0 0 2307653 10349045.2 1497662.2 3613757.5 0 0 0 0 9104440.2 8436453.9 0 369349.1 0 10771449.5 0 6158399 0 0 0 0 1274696.3 0 1956150.7 396221.8 0 0 0 0 15732511.1 0 0 0 0 0 7679066.9 0 0 1175981.8 0 1653502 9558546.7 0 9454221.8 0 0 8201382.9 9715944.1 10352358 0 0 0 0 0 2208798.4 4006001.7 0 0 0 3530425.6 997862.7 740080.9 1207781.7 1014613.5 0 1484132.4 1641894.5 202862.6 0 13715679.4 0 0 0 9093247.9 0 0 9823019.3 9121998.1 0 0 294.8657_36.5 - - - - - 294.8657 36.5 4 294.9237_125.4 0 0 0 0 2414060.3 0 1870076.9 0 3582268.4 2344916.7 0 0 913249.4 0 0 0 0 4044377.6 0 0 0 3661984.4 3369786.4 0 0 0 0 0 0 3924054 0 2654528.2 2106039.8 6165054 0 5229853 0 1786398.7 0 0 730521.2 2682497.8 0 0 0 1965454.7 0 0 0 0 0 0 0 0 0 2335135 2549963.2 0 0 2129393.6 0 0 1595496.5 0 0 0 1284236.4 0 0 0 0 0 0 0 0 0 0 0 0 2980318.5 0 0 0 0 0 0 0 0 3231311.5 4309709.5 0 3387927.1 0 3907441.7 0 0 2058676.8 0 0 0 0 0 0 0 0 0 2912264.9 0 3568242.8 0 0 2141274.7 0 0 0 0 0 0 0 0 0 0 0 0 0 1788001 867132.7 0 3729351.8 3280285.5 0 0 0 0 1271386.6 2541424.5 0 0 1454325.3 1664079.2 0 982915.5 2900334.7 4017368 0 4010091.6 0 0 0 0 2378484.6 7454676.6 0 1985963.5 0 0 0 0 1875526.7 3980269.5 0 3769358.1 0 0 0 0 0 0 0 3295861 2948730.5 2956611.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2022779.6 0 0 0 1914505.1 0 0 0 0 2346523.5 0 0 0 0 0 0 0 0 0 0 4231038.8 0 0 0 0 0 0 0 0 1350593 0 1977323.4 2254495.5 0 0 2730461.2 0 0 0 0 2304321.9 0 501761.2 0 1817697.3 0 1708284.8 0 0 2657940.1 0 0 0 4060160.2 0 4068408.5 0 0 0 0 0 294.9237_125.4 - - - - - 294.9237 125.4 4 294.9391_65.8 1102590664 802705620 852907882.1 822594357.8 776147662.1 726112569.1 799849219.6 855863449.5 831569666.2 826965718.4 865933951.2 881907363.3 822612075.8 843052324.7 856947880.4 751438012 742482582.9 803513001.1 880790029.1 826127469.5 907624439.4 839033974.8 722426998.5 817098350 805502062.5 828098007.8 805466665.7 810597300.9 885335303.2 746132682.1 859318241.4 726491127.8 845351340.5 833363960 843322627.2 838850620 834601630.4 853605547.9 859074413.7 828984003.7 860682741.1 787451031 801534332.7 780110667.7 905191362 885723367.7 859875771.1 795685929.6 793838642.2 825086919.6 786548969.2 841741063.7 923506975.5 914207450.2 884201286.5 771770721.2 899643312.3 884519119.8 751150059.6 823193816.6 846718196.6 795120914.9 851112648.7 847537230 825140220 906828805.3 728185496.1 834099387.5 855865805 929187444.2 809828862.2 819224315.5 828564103.1 860811259 856504743.9 829355160.8 839993199.6 911750878.1 830363084.7 865179504.4 860514779 901145633.9 952866824.2 793621357.4 793588944.7 784664146.6 851138933.4 818082265.7 825110216.5 763534443.7 775361316 791783625.5 766344636.4 709166133.4 803976845.9 808208879 852830321.6 769885241 738885348.5 766398912.9 790462492.9 807596657 779095702.5 829571070.6 835466957.8 854294198.6 878019534.1 883525143.1 770864743.2 841088134 844248716 856174623.8 899334272.8 826962151.4 834024093.1 834099809.6 865839749.4 842742393 851565676.3 826377070.6 772561143.4 883280972.9 795251807.7 806230558.4 847131876.7 829593873.7 665157805.4 826746762.9 825883514 830881878.1 836374802.6 848911236 870352815.6 884895237.3 841662418.1 836857398.4 848863884.8 495282722.4 840143709.4 836810621.4 843669439.6 870447094.1 821172364.8 807509012.9 868516966.9 875680813.4 852474417.8 856715266.4 880156891.9 745455341.9 799696795.7 677545503.1 753600384.8 855176146.5 713194030.3 789368431.3 783367698.2 811109063.1 804069306.1 822200880.9 799164849.6 828434376.5 820943056.7 855427187.2 840978493.7 940897678.5 854297170.1 875667428.2 886724607.6 811048462.7 852570804.7 871537645.6 852674829.6 848121430.9 743851950.3 842707122.2 853821986.8 884409738.4 895307147.4 863686016.7 861126410 885250655.2 841393350.6 838899578.5 843685473.1 868240588.8 901697157.3 883052919.9 898258750.3 836016181 870216993.3 868827793.4 879251868.5 856020185.6 865393281.9 856539819.5 845244746 581567559.1 798281871.4 817238056.8 814852961.3 781856436 885643836.5 795147643.9 888464527.2 907189825.9 816178587.7 885008690.4 894892707 873991409.1 877988310.1 834918809.6 825182686.1 858122148.9 874120802.1 841552296.6 882992309.7 858434319.9 834411244.8 867513599.4 865065717.2 847512408.3 822265135.3 820124025.8 860801798.5 863677590.7 831158514.3 851099921.8 834122946.1 867078469.6 869297844 816397635.8 847905668.4 831495452.3 482076214.5 842725246.1 840437218.1 854764680.3 882062014.2 820629388.1 832783483.3 781848514.1 829696289.8 789771078 771362095.1 758131122.3 823090775.4 294.9391_65.8 C11702 Tienilic acid;Ticrynafen M+H-2H2O Unique NA 294.9391 65.8 4 295.0309_63.4 8529170.9 7665721.8 5033468.2 5549634.8 4155886.6 2271922.9 2414848.8 2613243.5 3324892.7 3503167.6 2414068.7 3584130.8 2820140.1 4064086.2 2739975.8 2042017.3 3407819.7 4095028 3205633.7 0 4030796 3696746.5 2972024.7 5250141.9 1555074.6 3673534.5 4426579.4 3104419.3 5528210.1 2428090.5 2220511.1 2559107.4 3381589.4 3957586.9 0 2307672.6 2521208 3644106.2 4057522.1 4009386.7 2707760.6 2240259 1723685.7 5911306.6 5342662.5 2736704.5 5800043.6 7471569 5157116.7 5019131.2 6729023.7 8748502.2 7123862 6144431.7 2345333.6 3161693.4 3664606.5 1584352.1 4415236.2 2292515.7 3348614.5 2441517.3 3397450.4 4678613.6 3193416.5 2936259.4 3707052 3021744.3 3363097.6 3672001.8 3746390.1 4641461.5 4455498.2 3330239.6 6261996.9 6274454.9 2796338.8 1880813.4 2176430.7 3578071.1 3867822.2 3169485.8 3771351.3 4089791.7 1677127.6 3634711.9 3695397.1 0 3720322.2 3420945.9 1608548.4 3408592.8 4809974.7 2560238.2 3672592.3 1637729 4194992.4 6564680.9 5418359.7 7837862 9089863.6 5901661 6013202.5 3181385.4 4149113 5108154.1 2857501.6 4145421.5 2966883.2 2860526.4 2403876.3 3615917.1 4514488.6 3710539.1 3600937 0 3602945.5 2039143.5 3326164.3 3689362 4078614.9 2790491.2 3120216.9 6290635 3641600.4 4808337.1 2043756.8 3200826.8 3285942.1 2766177.3 4251382.3 3589892.9 2682245.5 4041262.2 4305077.3 2563652.8 2920176.9 3857575.4 3434975.9 5457717.5 3583830.9 2222141.9 3211206.7 3028529.4 2115752.7 2530812.2 5537458.6 5627152.2 10366734.7 7637474.7 5803579.6 4732378.1 1730762 0 3226201.5 1555579.2 3934905.1 3607474.8 4703947.9 2763810.7 1775992.8 7800278.8 2156653.1 4488469.1 1406721.5 4656037.6 3221746.9 0 2317644.8 2168540.2 2518700 4422971.2 2686461 5655987.4 3873335 2445952.4 4352150.2 0 2598365.5 3840251.5 3990703.8 4467010.3 3059439 2954403.2 3488287.4 2724455.8 3571266.8 3538231.4 2548956.7 3744467.3 3259112.7 3906586.6 4234542 5712942.5 2561048.2 3447010.9 6416721.4 7428531.8 7481691.3 6998886.3 6377724 6340260.3 2325433 2305944.2 1994376.4 2703360.8 3142391.6 1615001.4 3675057.2 1793026.6 4659411.5 2471513.8 5182311.9 3495979.8 3215860 2712005.7 3591305.9 4036561.3 4955770 4204236.6 2528503.3 1647487.6 6891819.7 6216331.4 4382505 0 3329840.7 0 3778747.6 3523650.5 3803813.7 8134808.1 3766614.5 3997698.3 0 3940884.8 3033041.7 2332534.8 3669719.8 3121920.4 3213832.9 3020518.1 4671082.3 6409128.8 4708290.9 6716051.2 2002777.4 295.0309_63.4 C14237 4-22-Dichloro-1-(4-methoxyphenyl)ethenylphenol;Monohydroxymethoxychlor olefin M+H Unique NA 295.0309 63.4 3 295.0661_40.6 0 5261569.1 0 0 8450107.1 2456010.1 0 0 13170536.5 4824464.1 0 0 4620345 0 0 1513873 0 8256024.2 0 6895537 0 0 0 0 0 0 0 13741568.9 0 0 0 16392779.6 3900335.4 0 0 710730.9 0 0 0 2478401.8 0 0 0 2321380.2 0 0 0 0 0 0 2387373.5 5764077.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2166075.9 0 0 10050837.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1096034.8 11614368.4 0 0 897299 0 0 0 6659228.9 0 0 2798061.5 9655467.5 0 0 0 0 0 0 8091052.8 0 1351130.8 0 0 2668302.4 0 0 0 0 0 2825301.9 0 0 0 6088546.4 0 0 7802278.1 0 0 0 998015 0 0 2986480.4 0 0 6422450.5 0 0 0 0 0 0 0 384859.9 0 6221348.8 0 0 5633271.6 0 0 0 0 0 0 0 0 0 0 0 0 2019594.6 0 3046006.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3016223 0 0 0 4581486.4 4439306.3 0 0 0 0 11452546.3 3390118.4 0 8256362.4 0 0 0 0 4381649.9 3341751.1 0 0 0 0 0 0 0 0 0 0 0 0 19098046.2 0 0 0 0 0 0 0 3882631.7 0 0 0 0 0 0 0 0 8193640.7 0 7978513.5 0 0 0 0 0 0 0 0 0 0 2683875.9 0 0 9569847.1 0 295.0661_40.6 C03280;C04268;C04346;C11925;C13089;C14817;C17087;C19102;C19947 Inosine-5-carboxylate;dTDP-4-amino-46-dideoxy-D-glucose;dTDP-4-amino-46-dideoxy-alpha-D-glucose;dTDP-viosamine;dTDP-4-amino-46-dideoxy-alpha-D-glucopyranose;dTDP-4-amino-46-dideoxy-D-galactose;dTDP-4-amino-46-dideoxy-alpha-D-galactose;dTDP-3-amino-36-dideoxy-D-glucose;Cefetamet pivoxil hydrochloride;BMS 379224;dTDP-(3R)-amino-36-dideoxy-D-glucose;dTDP-3-amino-36-dideoxy-D-allose;Eglinazine;dTDP-3-amino-36-dideoxy-alpha-D-galactopyranose M+H-H2O;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+2H;M+ACN+Na;M+ACN+2H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA 295.0661 40.6 4;4;4;4;4;4;4;4;4 295.1254_67.3 2319074 2728458.9 0 0 0 2252346 10153031.4 2243936 1974942 1627211 1796245.4 7763206.5 1973895.1 2630888.8 5236349.6 4424249.1 2520388.8 2059093.2 2335424.2 2342182.6 22173025.2 2098904.2 1429096 1944855.9 2172252 2110244.6 0 0 2845117.9 1605839.6 2324032.1 2133876.4 2256088.7 3767074.6 2777886 1544159.7 2132601.4 11079301.8 5574495.2 2644930.1 10116336.9 1901563.7 2366650.2 2266406 4557931.9 2982963 2108085.4 5153574.9 0 0 2986965.7 4143304.9 3720895.5 1716291.6 1620043.2 1768341.8 3239135.7 2117602.6 1426949.1 7027086.9 4677502.2 6124352.2 2633232.6 3046961.6 4698540 2443388.5 3754469.2 220476.7 3044655.2 5003193.7 3838015.4 4546936.9 2411425 1872853.7 3038362.7 3207387.1 1551904.9 2995642.1 4204723.4 2242265.7 4878817.3 2556348.4 2744517.9 4918546.5 1782500.5 3074890.4 10069582.9 3237517.7 6661041.7 0 1414613.3 1715003.3 516984.8 556780.6 16185333 2939007.6 865318.4 0 0 3151885.5 1255410.1 0 0 4706902.6 1604125.2 1491228.1 2272085 4301992 4371052.7 2562604.6 1698774.5 1684876.2 3365638.3 2258460.9 1505436.6 12446320.6 1632759.8 10667592.1 1438664.7 4851897.5 1195220.7 2716490.3 1372994.2 0 2319337.4 2145056.5 3458387.2 7782747.6 14083155.2 2283469.7 8044194.3 1663720.8 5048965.4 1776329.5 2458710.4 685658 1314490 0 1558720.6 16836336 2484511.4 1619578.5 1801050.4 1102560.1 3295733.8 4056295.8 0 1145353.3 4857661.2 0 0 0 2934568.1 403265.9 1905649.4 0 778849.6 3200557.5 5542332.5 2525794.6 1455820.9 2042276.6 11068596.2 1748196.8 1737927.5 1770874.2 5186892.9 2048262 1638339.8 7803113.2 8120831 1707902.1 1581530.2 0 0 7427655.8 6437515 3052619 2172670.6 1889025.8 2643107.1 1460721.5 2815907.6 1934117.4 1614598.3 4039168.7 3186288.1 10567759.9 1784862.4 1665341.5 16918737.7 11790955.2 2206661.2 2201964.9 1784447 1436895.6 0 0 902108.7 4808202.3 0 0 2632737.4 2886398.1 1886496.1 1950161.2 1834721.7 3107242.5 2662102.2 1163425.7 2840327.8 2115963.3 19344713.2 3990239.1 2346070 3182483.2 3002572.2 2530735.4 14072323.1 2691676.4 2315148.1 4757586.8 0 0 0 2024643.9 2044350.1 3386881.1 3048411 2112772.9 2336493 0 5619463.3 6294150.1 0 2947684.5 1959195.2 1903719.9 1920774.2 1906644.8 2303371.4 1849388.4 1082199.8 0 0 0 0 295.1254_67.3 C08496;C15073;C17533;C17963;C18422;C18641 Lycomarasmine B;Lycomarasmine;17alpha-Chloroethynylestradiol;21-Chloro-19-nor-17alpha-pregna-135(10)-trien-20-yne-317-diol;Gambirtannine;Colchicoside;Pyributicarb;15-Demethoxy-epsilon-rhodomycin M+NH4;M+H-2H2O;M+H-2H2O;M+ACN+2H;M+H-2H2O;M+H+NH4 Multiple NA;NA;NA;NA;NA;NA 295.1254 67.3 4;4;4;4;4;4 295.1584_67.7 0 0 0 0 1833915.4 2154942 1074300.1 0 2183551.9 1333247.2 0 0 0 0 0 901945 0 0 1185505.2 1562696.2 0 5205780.4 1489849.9 2517536.9 0 0 0 3410570.3 3095588.8 0 0 0 0 0 0 994851.9 0 0 0 0 1591512.3 0 0 1072501.8 1104307.3 1429151.7 970026.6 0 0 0 0 0 0 0 0 0 2285638.6 1232608.3 0 0 0 4228401.3 0 0 0 759444 0 974311.6 1381810.7 1865962.7 0 677129.3 0 1972893.8 0 0 0 0 0 3787550.9 0 0 0 0 1595802.8 636522.1 955941.4 0 0 1567170.1 0 0 1463962.6 1667716.2 0 0 0 0 0 0 0 0 0 1932932.1 0 0 0 1655659 0 1327998.3 1444380.7 1225587.5 866174.9 0 0 1504224.6 1513604.2 5194021.9 2069185.1 1054515.4 892323.5 0 1818725.2 0 0 0 0 1932535.6 2782518.2 1485301.2 2965641.5 2889395.3 0 0 0 3190293.2 841788.4 0 2001489 1677741.7 77311.2 1368782.3 1343929.4 687481.6 0 0 0 0 0 0 0 0 0 1320247.1 0 1319423.9 0 2339763.9 0 0 1001365.1 664780.8 1398379.4 1416967.2 0 1452070.1 0 0 900605.1 1004178.2 1071524.1 2724156.8 4683593.5 0 0 805516.1 0 0 1198451.5 1345837.5 2505353.6 0 529766.1 1685569.7 1944222.5 0 0 0 4080457.1 0 2482292.7 2405133.1 0 1550837.7 0 0 0 0 0 0 0 0 0 0 0 974025.2 0 1248289.9 1391020.3 0 3168720.8 2370571.5 464058.6 1930989.2 0 0 1718719.6 0 1343542.8 0 0 0 0 0 0 0 3303779.9 1627060.4 2457080.8 510172.4 0 2051452.4 322927.7 1923139.3 0 0 1059821.7 0 0 0 0 0 2096829.3 0 0 0 0 295.1584_67.7 C09167 Ergosine M+ACN+2H Unique NA 295.1584 67.7 4 295.2115_223.2 992860.4 532905 1241766.6 1717761.7 917289.1 1136232 820100.9 1217952.8 1161163.9 1122801.3 592222.5 1666259.3 1070091.9 932736.3 1213041.7 1509626.5 782635.8 819556.1 1091324.2 902400.9 795738.8 1332878.2 1677012.9 862192.7 1407425 1536973.4 1012448.5 1522619.2 961645.3 1223311.9 951976.3 738357.4 666371.3 1540484.5 607616 1133078.1 825468.8 1846512.8 1066058.4 1182308.5 1123450.4 1509464.5 1764162.3 1041702.6 1051250.5 2055499.4 1297545.4 1119389.8 577119.1 0 664139.2 1932081.4 977815.3 985904.7 1436648.4 1641250.5 1139536 1085783.1 1342871 934507.2 1026870.7 1526421.6 1282356.6 458112.8 1295137.6 448683.2 1724721.9 578527.4 952593.7 1207233.9 1219996.3 1213261.4 1548319.2 1027779.5 1732196.3 1125389.2 888803.6 851725.4 1310852.8 1084620.9 623580.4 1823771.7 1109617.1 977382.4 755608.8 812081.9 1003065.8 813836.4 1112252.5 860993.4 1750267.4 1487774.2 1089304.6 1007122.5 863436.4 630430.9 611227 639511.5 1114299.3 1224073.3 0 1221492 0 1151577.3 1038194.9 878569.2 1590458.9 848105 1019710.6 600507.7 577799 1318811.8 999647.8 1108828.6 1716597.4 1275080.3 611512.8 780591.9 1031894.6 1571476.8 1129798.8 1916058.1 1222594.7 1042859.5 752588.8 693603.8 1041537.8 1288405.3 934633.6 800063.2 1328319.7 942022.3 770122.1 1117232.2 1374372.3 1529178.7 873292.3 1419132.6 1292384.9 1230307.6 635045.8 1768697.3 880931.2 1373709.7 437629.2 1314681.7 937015 1123762.3 1778558.3 1187798.5 1180045.9 1707495.4 887539.6 1217657.2 916725.5 1616636.4 761326.6 1257009.2 1241055.2 1414754.1 1206692.4 731087.4 1357274.9 1471087.7 825803.8 567907.9 706701.6 948147.2 631268.8 959525.5 1398396 1285538.2 1558193.4 613007.9 717218.4 783096.1 898324.7 680460.8 1526055 1300695.4 357514.8 1297261.6 1692079.3 1185057.8 1021714.5 1789173 1422055 1008728 681158.4 870416.5 1310962.3 1436565 949609 1355261.1 707332.9 1394289.4 872765.3 977246.1 803316.8 1532351.1 939192.1 568354.9 1052761.7 973689.7 2276712.8 1121526.8 1452940 780428.3 911509.8 1477078.2 461995 1263167.2 1338692.2 639467.6 1137989.5 1008179.5 573508.9 1083125 1300034.7 1359250.5 1340163.4 1288400.2 552868.7 0 1350618.6 963948.2 1276609.8 912265.9 917370.4 922900.2 1407934.5 991001 1111164.8 1496795.2 919427.6 1616925 671171.9 1301806.2 1632322.2 997719.2 689135.8 1195264.4 1001587.8 986338.9 1050048.1 479334.9 1181087.5 295.2115_223.2 C09892 Phlegmarine M+2Na-H Unique NA 295.2115 223.2 4 295.2123_85.8 11344070.9 2247515.5 2617971.6 2310683 5970538.5 2290425.4 2033211.3 2481741.5 1842380.7 1834492.9 1927919.7 2017428.1 2398196.6 1739105.2 1900105.3 1797764.7 2096482.2 2346118.4 2435855.1 2210755.4 1972905.8 2705448.3 2080680 2104069.1 2298400.2 1737509.4 1748536.8 2264000.8 2899968.3 2551438.1 1972558.9 2550471.7 2347568.1 1697926 2697269 1763854.5 1734371.5 1983784.8 1581414.7 2106373.3 3291362.1 2390951.7 2540616.5 7107101.2 5184665.1 4952301.2 6783277.8 5193232.2 1621631 0 9421348.2 5793314.4 6205388.7 6543653.5 4126186.4 2433022.2 2255956.7 1887994.3 4323420.7 3115940.1 2575395.6 2890961.9 4958651.8 2375108.9 3008511.5 3817998.1 2520606 3443884.6 6872057.4 4901632.2 1282180.8 1689408.2 2409784.4 6737417.2 4257470.5 4841864.5 3798169 5740580.8 3286824.8 3682794.2 3450586.6 8085117.1 9557477.2 2298327.2 1996627.4 1590006.6 2229791.5 2507543.9 2472238.8 1005931.1 1534473.9 1432955.5 718118.7 2661413.4 2029709.2 4514131.8 2740063.2 486412.7 676378.8 2600008.9 3217096.1 1502151.1 1456842.6 1467100 4015396.2 3163437 3531139.2 2768834 3430307.3 3518882.3 3560470 3822093.4 2927706.7 3309383.7 3163462.9 2623699.7 1920513.2 1706532.1 2087374.7 2022536.6 2185216.4 1882454.5 1701694.5 1677858.4 2237381.7 2322862.4 3124554.8 2913947.7 1580900 1988951.5 1889483.2 2906240.1 2321239.2 2471641.3 2436926.8 1748115.3 1761036.2 14464305.2 1618463.6 6190564.4 2753274.4 1437551.2 3700811.2 2366228.3 2160532.4 2470363.1 3136121.1 3221525.3 7621120.8 5452021.8 12062124 109237.4 1091304.3 583638.7 4427296.6 398688.5 1590910.9 1931387.4 2481359.3 4259177.6 2820594.6 3173077.9 2242326.9 1614649.6 779088.9 3595596.1 2829200 3306621.5 635805.7 3266688.3 3367997.2 2632978.1 2024621 4058282.4 494556.8 2867157.1 4844866.4 3034704.3 1945781.4 5705848 4304779.9 3006593.8 1922874.9 3977697.2 4732052.2 2714563.1 2584328.1 2334941.9 5963295.7 3967358.4 2761538.2 4504536 3896623.9 3768342.4 1220391 2182660.4 2277036.4 1039526.6 2975987.2 3358760.1 1565663 2379237.8 4395787.4 2197878.1 3939428.5 3715238.9 5476906.2 3712862 3821149.7 5249707.7 4600477.8 5668442.3 2507068.4 4619675.8 4747661.3 6177864.5 4045254.5 3241675.1 2909873.2 2092380.4 4922317.1 3352258.3 2419973.1 3306787.2 7100611.7 3834291.3 3066450.1 3592016.7 3077933.4 3795552.7 1840439.9 1810260.7 1186722.8 2084218.5 4815842 2161906.8 1166513.2 1621400.9 1212820.7 1635665.8 896413 0 2903876.6 0 0 221477.3 1586180.4 295.2123_85.8 C09892 Phlegmarine M+2Na-H Unique NA 295.2123 85.8 4 295.2186_86.1 876492.3 0 0 0 0 0 1127192.9 0 0 0 0 0 940014.8 524467.5 1838397.3 0 0 0 0 602387.4 0 0 1445789.2 0 541228.8 0 0 0 5617646.9 0 0 1720197.8 0 0 570525.3 0 0 0 509256.5 0 0 0 0 764476 698718.4 808954.3 809267.6 763814.4 0 0 894218 2010347.7 0 0 0 643715.2 2143128 586347.9 798388.4 547462.6 1006414.3 1654903.3 1779126 916882.2 964530.8 1476776.7 1259934.9 911890.4 1525146.7 1855912.3 0 396071.4 824340 1501401.6 0 0 355165 1733438.1 468873.9 1172830 418483.4 2390759.4 3213727.6 846751.3 460132.3 1214396.1 230608.2 2225827.3 191811.9 0 213719.2 0 0 296902.1 659630.1 89431.4 561235.4 0 0 1000473.1 0 0 0 254262.5 0 0 686008.1 564894.4 776301.7 1183363.7 947539.6 631224.2 683238.6 444738.5 1003979.7 305843.2 0 0 745501.2 235650.5 1468072.6 0 0 0 562444.2 539696.6 714963.9 362969.5 354540.5 1371543.1 351466.3 0 0 387796.2 421517.4 0 733696.1 0 0 764892.5 5960766.9 2682814.2 0 478160.2 1734310.1 942034.9 0 0 1678777.3 0 0 0 1095581.5 0 923785.1 0 0 2708429.6 0 0 0 1744529.3 0 0 0 805681.7 1044835.6 0 0 586537.4 522320.1 1472362.8 5369574.1 0 0 418848.9 0 784561.4 0 867440.2 0 0 0 0 0 0 599543.2 356462 745117.4 0 561648.4 574823.2 0 0 0 563718 0 0 0 0 0 0 0 659988.7 1713853.9 886916.2 1780744.7 1373736.4 645569.7 0 831450.1 667677.3 474859.4 1367313 0 1071872.1 866190.7 882999.8 0 738843.2 1171440.7 1281287.4 0 0 0 851341.6 975315 911905.1 0 0 519457.5 0 180643 154659.1 0 0 0 324539.5 0 609565.4 2507795.4 262889 2406132.8 0 0 0 0 295.2186_86.1 C06824;C07107;C09191;C09910;C16659 Amitriptyline;Maprotiline;Fruticosonine;Actinidine;(-)-Actinidine;2-Ethylidene-15-dimethyl-33-diphenylpyrrolidine;EDDP M+NH4;M+NH4;M+H-H2O;2M+H;M+NH4 Multiple InChIKey=KRMDCWKBEZIMAB-UHFFFAOYSA-N;InChIKey=QSLMDECMDJKHMQ-UHFFFAOYSA-N;NA;InChIKey=ZHQQRIUYLMXDPP-UHFFFAOYNA-N;InChIKey=AJRJPORIQGYFMT-PVOVUMCXSA-N 295.2186 86.1 4;4;4;4;4 295.2269_25 15877665.8 73642870.5 100121384.4 96727662.6 19819327 32939235.9 15351417.8 27443615.2 30965999.7 63395519.4 161945409.9 16833304.8 12287440.1 3493963.1 11516839.8 14139189.5 10996274.3 23572288.2 48812532.2 31052823.5 24725160.5 19496005.8 13950570.3 47451952.1 17207623.8 108981460 105252918.1 44523369.8 27223566 121475794 14404503.6 24512733.2 108519207.9 16291863.6 5376366.1 81048748.5 53036258.8 13879571.9 14803484.7 21208315.1 27297872.3 19019982.9 23055734.8 17265054.1 43709179.5 36068896 17906267.8 21938021.9 96695766 93992134.8 88481530.2 93901004.5 125200625 128855604.2 22916360.9 14807303 19606631.6 24883604.4 20182387.7 36425961.7 11506134.4 75133149.9 13177851.6 24449088.8 11664411.1 27412854.3 24610473.7 15538409 34321925.3 26251684.9 75234093.9 23605538.5 19418447.9 18445158.4 125786649 125643415.7 8635729.7 22400219.1 23438566.9 28955253.2 26271429.7 23714927.3 21401819.2 16754198.5 34729740.4 22258197 36460027.9 18235463.7 34922876.7 20556878.3 14470712.4 29194069.3 18832784.7 15442374.9 16754620.7 31830174.5 56412508.2 122700715.5 114225672 102230075.7 93344946.3 127423661 122426002.2 24683385.8 28722027.4 18050373.5 24588172.6 12717225.8 35043217.4 23603122.3 18692791.1 28172162.5 22075104.1 23858365.5 103421130.5 13260754.8 49987691.2 52901800.3 18551234.3 37515853.9 22525851.6 74497864.8 25079229 123806662.9 20049817.6 18753448.1 18119267.6 19048483.5 45319557.4 16369938.4 8859196.7 55686353.6 22808983.6 33730748.1 13886084.6 29937037.7 16709849.2 2376618.3 36635087.9 29301940.4 23403451.2 17190337.1 26270372 6691887.8 25513703.8 16934912.7 127024142.8 119075417.3 115126994.4 104231900.3 153039770.4 99408009.6 23094324.6 15226659.7 18639004.2 13294190.1 19954718.3 24488409.7 20401036.4 24568474.5 38046840.2 26416911.4 29994023.2 32311496.4 29164482.5 17560506.7 24917694.6 26015155.9 72654406.4 17662478.9 24566280.2 17893161.8 23303722.6 151923555.1 109213896.5 34304533.7 48466180.6 13749530.9 21135800.9 21090962.8 61992124.6 10587223.8 17259718.2 21029053.8 47797366.3 26974824.2 20614193 17950842.7 9573200.9 30482663.2 19078149.9 21013435.2 30569956.4 40908644.1 28699679.7 15805662.9 126372476.3 92693586.2 107784959.4 110681106.2 127459951.4 124385541.7 20601508.9 60298126.1 17439398.7 20424922.9 27006918.9 21001705.7 9429950.8 42797168.3 22883530.1 37353596.9 27742117 25815281.5 10183590.4 16959820.9 37760485.4 9548916.7 30506154.9 22958604.4 22705257.4 21032941.9 117353080 114019122 55981466.1 22969415.3 57832024.5 19886131.4 9819478.1 39604273.6 12614023.3 46774999.1 19795117.6 10366887.8 948763 20566183.7 25831581.3 17980703.6 58450232.7 29881053.7 9274424.7 30465062.1 28669567.1 119264814.5 112834008.6 109171233.8 28836181.9 295.2269_25 C04594;C04780;C13798;C14765;C14766;C16316;C16326;C16342;C16346;C19613;C19827 (9Z)-(13S)-1213-Epoxyoctadeca-911-dienoic acid;(9Z)-(13S)-1213-Epoxyoctadeca-911-dienoate;13(S)-EOD;8-(1R2R)-3-Oxo-2-(Z)-pent-2-enylcyclopentyloctanoate;OPC-8:0;8-(5-Hexyl-furan-2-yl)-octanoic acid;8-(5-Hexyl-furan-2-yl)-octanoate;13-OxoODE;13-KODE;(9Z11E)-13-Oxooctadeca-911-dienoic acid;9-OxoODE;9-KODE;(10E12Z)-9-Oxooctadeca-1012-dienoic acid;13(S)-HOT;(9Z11E15Z)-(13S)-Hydroxyoctadeca-91115-trienoate;(9Z11E15Z)-(13S)-13-Hydroxyoctadeca-91115-trienoic acid;(9Z11E13S15Z)-13-Hydroxyoctadeca-91115-trienoic acid;13(S)-HOTrE;9(S)-HOT;(9S)-(10E12Z15Z)-9-Hydroxyoctadecatri-101215-enoic acid;9(S)-HOTrE;2(R)-HOT;(2R)-(9Z12Z15Z)-2-Hydroxyoctadecatri-91215-enoic acid;2(R)-HOTrE;17-Hydroxylinolenic acid;(9Z12Z15Z)-17-Hydroxyoctadecatri-91215-enoic acid;Juvenile hormone I;Methyl (2E6E10R11S)-1011-epoxy-7-ethyl-311-dimethyl-26-tridecadienoate;Colneleate;(8E)-9-(1E3Z)-Nona-13-dien-1-yloxynon-8-enoate M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=GJWGZSBNFSBUPX-UHFFFAOYSA-N;InChIKey=PBGWNXWNCSSXCO-UHFFFAOYSA-N;InChIKey=JHXAZBBVQSRKJR-BSZOFBHHSA-N;InChIKey=LUZSWWYKKLTDHU-ZJHFMPGASA-N;NA;NA;NA;InChIKey=PSQSSLVXOIJSMX-XAFOFORCSA-N;NA;InChIKey=HHZKKFXQEIBVEV-CXXUKANQSA-N 295.2269 25 2;2;2;2;2;2;2;2;2;2;2 295.2528_263.3 0 0 0 0 1418654.7 1706384.9 1083443.2 659664.9 1295565.2 0 0 907102.1 1397951.1 1551868.9 1312683.9 1445461.8 1099055.9 1428222 657835.1 1273357.4 1233747.5 1268121.2 575075 505838.5 1077648.7 656487.5 0 0 695902.4 740035.9 1135332.3 663162.8 1270679.2 1157013.9 1560137.2 1337177 837372.8 1006634.4 981511.3 1061913.3 546698.9 736497.2 532657.6 603242.6 974839.1 893580.8 1435146.6 1364477.3 0 0 0 0 0 0 802578.9 943857.8 1164181.9 1465676.8 640569.8 1257024 725014 0 1115325.6 592832.3 895052.2 1685789 808436.5 1507215.2 1252552.5 1091144.2 0 1193179.1 995915.2 1929223.4 0 0 980986.8 886276.2 1259935.8 742512.2 1014477 1289049.8 311899 661295.7 839881.7 879863.4 956943.1 1031879.1 1143477 1832374.5 1397842.3 1137552.8 794230.9 1055730 819564.3 704385.2 634196.6 0 0 0 0 0 0 1492972.3 1345744.7 1275586.1 906185.2 1172549.9 1022007.3 784505.6 1163401.3 871046.4 821911.1 914789.7 717738.8 1499322.2 1531257.2 1476406.5 1273280.5 1218181.5 1456515.8 542584.4 1047570.2 0 861835.7 1552133.4 1471510.3 657340.4 930942.2 1053319.7 1278916.4 801767.1 998125.1 1080235.5 611388 734809.5 651793.3 1369019 1035838.7 963950.5 986590.5 943473.9 758676.6 522198.7 1159054 2211091.4 0 0 0 0 1306111 1399481.8 967959.2 1040631.5 995279.1 952997.7 1015224.5 383718.2 1142472.1 522949.2 750835.6 817399.6 784551.5 741919.9 2094074 1052446 1080173.8 1171705.5 874879 979168 1188495.7 1561368.9 1540266.7 0 0 933073.4 1314657.5 1748885 1019231.3 1165621.5 1702684.7 741163.8 802635.7 1010103.1 1309957.8 816532.7 981568.2 1229105.2 479958.4 1233400.4 1371679.6 843818.7 825342.5 0 1039356 1132454.3 0 0 0 0 0 0 0 1047061.9 1225548 677901.2 820489.1 944705.9 1619799.9 728604.3 1137651 1444084.5 1680020.3 901048.2 1125024.9 623060 1255111.4 936207.5 989945.3 1102931.7 215442 899869.2 0 0 0 757805.5 1094086.5 390000.9 1439570.3 1418202.6 571399.2 1009207.8 1445387.5 804711.3 1096370.7 1030225.9 891173 1529529.6 1248438.2 889994.9 1261692.5 450741.1 1029686.5 1423670.5 1628270.5 0 1067363.5 295.2528_263.3 - - - - - 295.2528 263.3 4 295.8759_68.9 175374.8 0 0 0 0 1884090.1 715579.4 503503.7 1619151.1 1949604.5 0 2187134.8 926591.1 489977.5 0 922436.1 224351.3 713209.5 863525.8 441625.6 1210969 2336237.9 982601.4 329067.5 627242.2 0 0 0 558551 0 1212095.1 33309.1 968842.6 1721908.9 2283220.3 605310.1 970810.3 1569548 1004694.3 1005640.6 2375102.7 1009718.6 265588.8 772672.2 358707.6 452979.3 399340.8 128879.3 0 1718023.6 0 6740126.6 0 0 844599.6 790764.7 803369.9 0 746646.8 0 791510 0 0 779955.1 0 841773.5 964326.5 0 632144.3 878363.5 0 848543 772037.2 810950.1 0 0 771257.9 0 833885.1 723833.9 783620.3 1230241.1 903561.8 0 680823.6 683016.1 776189.7 794588.2 776185.2 827218 0 894060.3 844829.2 880559.4 686936.9 739786.4 767345.8 0 0 0 0 0 0 1568725.2 719653.2 441843.5 587765.5 1650587.8 1117219.7 801948.7 1573695.8 195230.2 764917.1 1450338.9 1178781.3 1712243.1 1144477.2 0 612237.4 409543 1009023.3 0 999347.5 0 872157.2 976879.3 2297259.4 808956.5 207279.8 0 651471.5 725311.8 694487.7 779370.7 408373.8 662762.2 767494.3 0 336066.9 729675.3 600665.9 1512084.7 281376.2 0 1363841.2 1163673.5 0 0 0 0 450608.3 1038840.1 0 563912.3 1606683 1067560.2 412335.5 753035.6 597723.7 1579784.9 0 810717.8 0 1054801.4 2438493.8 1487027.4 1096332.6 244150.7 0 337049.9 192616.7 1007851.9 1235112.4 0 0 2150317.7 846410.7 1064930.2 798678.3 962670.9 0 1471527.5 0 511404.3 1463543.5 0 743149.4 810807.1 570849.2 1479788.9 930475.1 0 483841.3 385307.7 0 477081 0 0 0 0 0 0 709409.6 0 794964 1966335.2 570817.9 432734.5 841577.7 790456.1 1043115.8 1680322.8 0 766671.4 1325627.3 1547804.1 965852.7 0 0 1089169.5 1206019.1 563153.6 0 0 0 378560.3 265175.9 0 0 909950.4 958454.5 611042.7 988598.8 0 0 1623427.2 607670.8 775617.2 577789.3 453328.2 1137231.6 1963281.6 724689.4 0 0 0 866258.9 295.8759_68.9 - - - - - 295.8759 68.9 4 295.9424_65.8 49570770 37128763.7 39499571.9 38645924.3 33662280 31807042.8 35913888.8 38329021.7 37680829.2 37625631.9 38553406.3 39282925.5 36716940 37111181.2 38441949.3 33527501 33927353.2 36600563.3 39903535.6 37782445.1 38901421.1 36388425.8 32247493.4 36680882 35755298.9 36644981.4 35507180.9 36730020.5 40360779.6 33642800.3 37418226.4 32773344.7 38119925.1 35360777.1 38924848.7 38036772 36771327.3 37338788 38112797.5 37224831.3 38482626.2 35594493.3 35513660.5 34252346.2 40887787.2 39471636.8 38356852.6 34621952.6 36398026.5 37520760.5 35778789.1 39143320.4 40812694.4 41690862.7 40762072.3 35661793 39407692.9 38710367.4 33179169.1 37500790.9 40274367.2 36462859.3 38616520.6 36500715.3 36250229.2 42398405.3 33648267.7 36635428.8 37511676.9 40666531.2 35440576.8 35993083.8 37024490.1 38109493.4 38993796.4 37515388.5 36651446.7 41213870 35744770.3 38932469 37512477.8 40148852.9 42718388.4 35582009.5 37075151.4 34987454.6 37873127.7 35650926.8 37379113.3 33404906.4 35594780.8 36091311.1 32308462.3 31585954.6 35633314.1 36358485 38287921.2 35039031.4 33902725.4 34625580.2 35088834.9 36081756.7 35580670.7 35803199.5 37549263.6 38466654.8 37701204.6 39155223.6 34817474.8 36776776.1 39229193.9 38411299.8 40102571.2 37470365 37027873.5 37239741.9 37938096.2 36439758.5 37447437.5 36351607.7 36088140.4 39285006.2 35652177.3 36702800.8 38230169.2 37376231.9 30173989.3 36790718.8 37560138.9 37059965.5 36681804.7 36605450.7 37741560.3 40073544.9 36889728.6 37890271.7 38030255 21427800.8 37593437 38114571.5 37939288.8 39125964.6 36733327.2 36396036.3 39702071.7 40266504.4 38570729 37995099.6 40511300.7 34356748.7 35990061.5 31601155.9 33774011 37221970.4 31620299 35177194.7 34739664 36762993.8 36153582.8 37026413.5 35635782.5 36104611.1 36575581.5 37770213.2 37223263.3 42388289.5 38012731 37355537.2 38605366.2 36230070 38829486.1 39387768.3 40094050.4 37784273.8 34126933.4 38556959.5 38271662.4 40571169.2 41235709.8 38895440.4 38333603.9 39024488.3 36736157.4 37639142.6 37311499.8 38402756.2 40536313 38692027.5 40906679.3 37617142.3 39106230.7 38626309.2 39105637.8 38298454 39478538.2 39167652.4 38046330.8 25121513.5 35338467.2 36316734.2 35900301.8 35080667.6 39580570.8 35060873.3 41090400.9 41640759.5 35263717.5 40051469.8 41436198.9 38886433.4 38932157.2 38213161.6 36714352.3 38691717.6 39668977.9 37364117.6 38805826 38562745.3 37589984.9 39399029.2 38514650.1 36987264.4 36820299.2 36869896.5 38674416 38494146.5 36901088.7 37553047.6 37421376.5 39034622.4 38867397.2 36394723.3 38304106.2 37659750.1 21999480.7 37558264.7 37230084.3 38498375.8 39628424.3 36768946.7 37590145.4 35116719.8 37890079.1 35314062.5 33988197.9 34377352.2 37960173.9 295.9424_65.8 - - - - - 295.9424 65.8 4 296.0083_65.5 50099201.6 72430702.5 56551587.1 58138047.6 54359025.9 57242344.9 62966204.4 70002759.2 87566722.8 40264383.8 50364071.3 78249208.1 49885325.3 24704523.8 21793559.4 26139558.4 48835082.5 67181715.3 73332962.4 71168567.6 41709567 57643696.7 45794651.3 55021869.6 83312004.7 60001624.4 61011454.6 40975584.8 66704462.6 55346636.8 12618913.6 60695239.8 50599443.3 52494677.7 41948993 46971350 38932241.2 90012035.3 43261905.4 55936024.6 59611305.2 79834569.5 26506636 59920466.7 0 37412657.1 12827355.2 57842777.3 59266043.2 38657646.8 71709137.4 85245751.2 76044557.9 73089783.2 26247189.7 42781047.9 40557115.2 70180941.5 28813150.8 44784614.9 73028639.3 61637728.7 29556033.2 23964110 63950670.3 64502748.9 43172023.1 17980759.5 23584278.7 74452414.1 87152208.1 61459897.4 78484755 38987626.7 68858026.4 67933916.9 32789139.1 82691683.9 47334995.7 62583045.5 78758289.3 38110531.8 24810217.6 26567725 41805990.7 23307643.6 44020902.8 40289039.1 48807883.7 35987893.3 43698047.2 72578559.7 48077735.1 30557204.3 45170548.2 66700402.2 60068657.1 62569854.2 58466423 77012338.3 76131528.4 61711948.2 62453734.9 300779.5 24562194.6 62816080.7 52062910.3 62362147.4 48707043.8 44081902.6 45940417.8 48079806.1 50913054 58664221.7 91929648.1 60454488.7 29430508.3 26789871.8 58871679 46837590.2 78125556.9 50183812.3 47346386 62052376.3 44495510.9 35364673.6 65169521.5 41336863.8 78410730.6 19391306.5 57302889.7 56796278.5 69323753.9 37955562.3 62740824.4 34971723.8 47818541 19729986.7 16292147.5 41807068.4 35618177.8 65303558.3 74878525.8 79416509.6 37235769.3 63401184.1 79129057.1 52442267 93551373.4 43555849.7 61965226.8 40708165.9 40151929.6 26842067.6 31438440.2 43864642.6 72495910.8 46866604.6 61838791.9 32749767.7 67924291.1 57340828.5 52773585.3 69112850.7 50365340.9 32082286.7 28904850.5 40720916.5 36826116.2 71542126.7 25752856.1 53354690.7 51057214.1 70815696.2 47551319.6 118142589 47381701.2 54667860.7 49023840.3 42115765.4 35259111.1 28940877.9 31258851.9 125183789.8 44216864.4 69034652.2 55350252.9 51157467.3 40083028 51785008.1 52709878.6 44033416.1 52202302.9 72220752.8 88887797.4 47744682.6 45358601.6 59812613.8 72876961.5 83879931.7 44144656.3 41846900.9 54622260.8 33961881.9 59913517.5 36102216.5 59196944 91587447.7 54157682.2 35503349.6 48365508.3 30263458.7 88100492.8 43501491.5 44693987 17580554.8 59265163.3 58810121.6 31407362.7 64190856 29586189 47784605.2 70445588.1 66304890.4 57560453.2 110327615.6 53716048.6 61018343.1 43164470.4 49185076.9 64262680.6 32315399.1 28782004.9 44759252.1 32600528.6 54760398 73581202.4 88139321.4 32367119.7 56041318.6 17137977.2 39919625.2 40455979.5 38191752.7 57367457.8 74587337.1 62832263.2 296.0083_65.5 - - - - - 296.0083 65.5 4 296.0204_85.7 0 0 0 0 13503613.4 0 58769150.3 43508501.6 0 0 227255.7 25072326.9 48902860.7 15324583.6 12645104.6 15649417.7 21848383 0 0 0 0 1033938.8 20046823.2 17770371.9 0 0 0 44482984.5 657689.5 27177505.5 54035633.2 63847398.2 0 52772174.4 7610517.2 27252043 0 0 42147991 0 16121159.8 36804582.7 25847110.4 0 56576886.1 20516294.1 47700251.4 0 0 27780645.3 0 1055431.5 0 35815582 20965027.3 16914302.6 22710007.9 0 15513222.1 25902433.6 70239843.1 34613838.4 19177493.4 17195271.9 65983078.7 2551218.8 33807661.1 39628343.4 24589094.8 37704667.5 3082413.7 3161531.5 77758349.4 31113231.4 0 0 19407309 4097583.1 0 0 0 5506745.4 49024982.2 15982301.4 20993269.4 64221383.7 0 23623390.3 37075184.3 19791848.6 5146785 0 0 21849270.3 3744637.4 34704038.4 0 30453681.5 0 0 0 5520892 5224105.2 50011071.5 52444052.3 7804623.8 5750152.2 0 6322596.5 0 39019661.2 7774969.9 43843297.1 37467160.8 6963072 0 34224772 21479683.2 6423461 0 58886173.1 7065076.7 52272859.1 69719669.3 5740033.6 29438139.3 7461045.8 28806356.1 33758198.8 48139348.1 27046002.5 6318244 55974303.2 0 44374787.6 26387373.2 8022098 3214884.4 40526839.3 7137394.2 24843661.1 0 33990435.7 6205932.7 25506014.5 9707750.4 6200045.5 0 0 59051538.7 6357093.9 15886020.6 53440677.1 21187900.8 6453958.6 15770362.8 27208242.7 40878429.4 28138370.4 23649337.3 0 3796827.3 4897408.6 70132721.7 5058635.7 27940688.4 16180735.6 0 18202922.4 34246306.8 37270650.9 2403627.3 44647066.6 32934124.5 0 0 65048666.1 5364768 42403375.3 0 0 18511556.9 29035611.7 43223434 40482749.1 0 31443749.6 5331492.5 2576557.6 0 0 62811188.9 3188687 0 42465418.9 5229443.1 37085063.4 3326359.9 0 0 70113656.3 32850787.3 0 44709679.5 4295464.1 25490878.6 6059536.8 37018910.3 23589320.7 0 0 39483406.9 0 26704736.8 39256865.7 44604197.9 0 2877152.5 0 0 0 40532272.1 0 0 0 2458829.5 4691167 27342642.5 2925038.8 2636980.2 68945882.8 28645542.3 28140716.5 16641692.5 1484560.3 30205427.8 0 4848636.1 31941406.2 0 44625630.6 36167680.2 25770785.4 0 1157543.5 0 0 296.0204_85.7 C19115 Chlorfenprop-methyl M+ACN+Na Unique NA 296.0204 85.7 4 296.2304_26.1 2714274.3 0 13879499 12544170.6 2274291.7 5540780.6 2864846.7 3441079.5 4375408.7 10314919.8 28495421.2 2566109.6 1923022.4 0 1752105.5 1886579 1254052.1 3088880.9 7257298.5 4896019.3 3747229.1 2150016.9 1568231.3 7534253.8 2446523.5 14274970.1 14546696.7 6471985.1 3593694.7 22031294.6 1335029 4073952.5 19947025.9 1540219.5 628732.1 13436761.1 8507090.4 1204400.1 2101446.2 2171411.7 3731230.6 2800066.8 3713429.1 1396642.5 7044653.5 5544448.5 2123724.3 2972814.1 13330198.8 13236229.5 0 19105785.8 18701463.2 17691734.1 3905266.3 1611411.6 1501886.8 3816216.3 3139779.9 5175995.2 1032662.7 14196739.4 1052447.1 3620558.3 1726339.1 2892988.9 2841890.7 1343557.6 5472422.3 2528209.8 13320913 2643996.9 2724951.7 2025758.5 19375367.6 19157159.9 1039909.2 3017409.3 2680234.9 3988168.6 3754576.3 3326795.1 2262410.6 1329931.7 4999207.6 3551405.6 5205772.7 2478915.7 4979563.7 2323801.3 2039512.4 3966358.3 1892453.8 937882 910154.6 5499574.6 9348881.7 16803581.4 17476647 15975038.6 0 19445440.2 19339377.7 3062665.7 2855192 1268616 3795899.1 1754789.3 5159857.2 3243513.8 2048208.6 4101417.4 2398631.3 3062416.6 19105560.5 1762746.7 8072488.5 7494176.5 2292115.4 5498113.8 2991468.5 13248770.8 3205015.3 20178407 2969564.9 2358086.1 2016148.2 1889447.4 6324974.7 1385462 1468332 8705775.2 2082652.2 4579957.1 1736417.3 4575521.7 2348587.8 386607.1 4186994.4 4077302.8 3910318.7 2902635.8 4342299.4 1795518.2 4806174.7 1726861.8 20647519.7 15544899.3 18760818.8 18853714.2 23956777.4 15837526 3425032.8 2291711.6 2384525.2 2040774.3 2621524.6 3309737 3202690.8 3878740 5676321.4 4245683.1 4162104.7 4454990.4 4593043 2195154.6 3222723.3 2951977.9 11764584 2291260.1 3364040.5 2388496.7 2994523 23954048.5 14706676.5 5485120.5 7799690.3 1308976 2379426.3 3354784.6 9723097.9 1387993 2072245 2707777.1 6320598 4131059.8 2737239.7 2627118.8 1030372.6 4621994.2 2440290.7 2811853.5 3057049.8 5472722.2 3008937.2 1874124.6 19542571.8 21413402.7 0 0 20846884.1 18922031.1 2938492.5 10716344.9 1501045.3 2541831.4 3036291.6 2704216.8 1615644.5 7338297.3 3590323.1 6713664.4 4951716.4 2291880.9 516710.9 2453745.5 5600876.5 296222.4 4132926.2 3814437.2 2817571.3 3238103.4 19253018.9 16321006.9 10166759.8 2484489 10349948.5 2738811.1 1265939.5 5983080.8 444052.7 7109538.5 2811282.6 661063.4 913053.5 1731208.9 3915649.4 1587892.1 9173660.7 4622717.1 634515.7 3427581.6 4590231.7 17471966.8 15966183.9 21258669.6 3498120.2 296.2304_26.1 C04594;C04780;C13798;C14765;C14766;C16316;C16326;C16342;C16346;C19613;C19827 (9Z)-(13S)-1213-Epoxyoctadeca-911-dienoic acid;(9Z)-(13S)-1213-Epoxyoctadeca-911-dienoate;13(S)-EOD;8-(1R2R)-3-Oxo-2-(Z)-pent-2-enylcyclopentyloctanoate;OPC-8:0;8-(5-Hexyl-furan-2-yl)-octanoic acid;8-(5-Hexyl-furan-2-yl)-octanoate;13-OxoODE;13-KODE;(9Z11E)-13-Oxooctadeca-911-dienoic acid;9-OxoODE;9-KODE;(10E12Z)-9-Oxooctadeca-1012-dienoic acid;13(S)-HOT;(9Z11E15Z)-(13S)-Hydroxyoctadeca-91115-trienoate;(9Z11E15Z)-(13S)-13-Hydroxyoctadeca-91115-trienoic acid;(9Z11E13S15Z)-13-Hydroxyoctadeca-91115-trienoic acid;13(S)-HOTrE;9(S)-HOT;(9S)-(10E12Z15Z)-9-Hydroxyoctadecatri-101215-enoic acid;9(S)-HOTrE;2(R)-HOT;(2R)-(9Z12Z15Z)-2-Hydroxyoctadecatri-91215-enoic acid;2(R)-HOTrE;17-Hydroxylinolenic acid;(9Z12Z15Z)-17-Hydroxyoctadecatri-91215-enoic acid;Juvenile hormone I;Methyl (2E6E10R11S)-1011-epoxy-7-ethyl-311-dimethyl-26-tridecadienoate;Colneleate;(8E)-9-(1E3Z)-Nona-13-dien-1-yloxynon-8-enoate M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2] Multiple NA;InChIKey=GJWGZSBNFSBUPX-UHFFFAOYSA-N;InChIKey=PBGWNXWNCSSXCO-UHFFFAOYSA-N;InChIKey=JHXAZBBVQSRKJR-BSZOFBHHSA-N;InChIKey=LUZSWWYKKLTDHU-ZJHFMPGASA-N;NA;NA;NA;InChIKey=PSQSSLVXOIJSMX-XAFOFORCSA-N;NA;InChIKey=HHZKKFXQEIBVEV-CXXUKANQSA-N 296.2304 26.1 2;2;2;2;2;2;2;2;2;2;2 296.2584_20.8 0 443364806.2 0 0 447975.8 0 0 0 3243674.1 6883350.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2114519.9 0 0 260169.9 0 0 0 0 0 0 0 0 0 0 0 0 5388260.8 0 0 0 0 0 589366963.5 482210701.1 0 0 0 0 0 33851.7 0 2070022.7 0 0 0 0 0 0 730272.5 0 612220.1 0 11218527.4 0 0 0 0 0 0 335124 0 0 0 105121.2 0 0 0 0 2171771.2 0 0 0 0 0 0 0 0 2833152.1 6671323.7 0 0 600389862.3 854489722.5 15083404.5 0 4812398.5 4767233.6 4773372.9 5083504 4102925.2 6219933.6 5874221.1 4028304.2 7331081.2 6167963.1 5544829.6 16054066.2 3984826.8 7392498.5 7563618.2 3983110.5 6359895.1 5442003.5 0 4287650.1 15497259.9 5843161.1 4109106.4 5679119 6103862.8 8718550.9 4051890.7 3978166.4 8119394.9 4088268.2 5552578.7 5195706.3 5973568.4 4039873.7 4027842.7 7666865.2 6270547.3 6085764.1 3910570.1 6449261.8 3990124.6 5014413.4 4023981.3 10664575.5 8132461.8 307611417.9 545734197.9 0 0 0 0 1440826.6 0 0 608152.8 316565.9 602657.4 1232595.8 788964.4 2377775.5 1068826.4 4063990.6 1330903.2 709057.1 1587705.3 2713267.3 932201.7 71597.2 1877733 497729 0 0 4004434.7 6345501.2 149974.5 197890.3 440540 2878683.2 25567 244389.7 0 6384065.7 406774 0 1208466.4 0 0 202719.2 19282.9 1031061.2 2941683.3 1673362.5 370854.8 0 8636094.8 642839252.7 552041940.3 10803716.1 0 922108.8 8259555.6 0 0 1750860.5 0 0 1990236 0 0 0 1186797.8 0 0 5043498 0 1149235 0 0 2210191.5 0 524410.1 3287630.5 1111002.4 0 0 0 4602696.6 0 5651683.7 0 0 0 0 1053936 0 0 0 0 0 0 0 0 587531794.6 1155220.4 296.2584_20.8 C10167 ()-Prosopinine M+H-H2O Unique NA 296.2584 20.8 2 296.7016_99.6 908183.3 2923098 1926623.3 2279694.4 680128.8 673718.5 889496.9 774860.4 754281 759700.5 699117.9 1663679.3 383788.9 893902.8 729099.7 1601449.4 928258.9 738405.9 1057012.7 1264879.2 803506.9 717270.9 484011.8 958970.6 1395361.7 2742921.1 2340588.6 381222 1568556.9 460555 1031111 592050 1636638.3 815054.7 695551.7 1110263.3 935749.3 675996.4 1342902.3 483078.5 886495.8 468443.1 649416.5 899827.2 1165425.8 1097132.6 1165168.1 794909 1532615.3 1206795.4 3111011.6 3102968.7 3116938.6 3318483 692568.5 763390.9 884518.7 960769.7 718528 758644.1 862900.8 698818.9 1069327.6 969336.5 1051175.6 811329.5 676698.1 1013014.7 822830.4 1019045.6 663437.2 630284.9 874547.9 835174.2 2678568.7 2643136 991794.4 989642.1 713912.7 795290 1095306.1 1247257.6 1050047.7 875337.9 818494.8 816813.8 782989.4 787748.9 822230 692031.8 857117.8 1136705.3 1111080.7 867496.1 867259.4 888080.8 800182.6 1605572.2 1675665.9 2250182 3087008.6 2128505.6 2229828 641521.1 886008.1 665031.6 1277823.3 790505.5 758763.2 812820.8 853326.1 761720.9 1514096.6 802246.5 1265865.5 887699.2 763212.8 628737.4 484112.7 715533.7 1032937.4 1011461.7 788901.7 1620444.7 775442.5 707582.8 806090.1 1045495.8 860308.1 935132.7 818591.8 728373.7 1089815.4 778733.5 452600.7 809595.3 677719.4 968568.3 1132212.9 1101706.5 1170733 766831.7 795535.8 729506.2 993764.6 698615.2 2348598.3 2537045.7 3633772.1 1463761.4 1933448.7 508171.7 648207.4 1362773.3 559627.1 981461 5069297.9 952874.6 688605.9 986844 878188 1041088.7 821224.5 1005957.7 633886.3 991536.2 853773.9 980198.8 891544.2 843506.4 957113.8 942270.2 1149828.5 2647657.5 896000.2 942013.9 796920.6 1226128.7 941613.2 1030166.8 966927.8 784989.5 1138805 974374.1 872936.3 992456 1019209 1087132.4 1081287 848538.9 867046.6 943460.3 933288.1 1014791.9 800237.6 1165344.2 1588250 864952.7 1986022.2 2903378.7 1894020.3 1449590.1 1247661.7 882266.3 851913.5 765527.4 749621.7 1434728.6 1321299.9 600918.4 1053623.6 1237927.3 1959493.9 648974.2 824723.5 746729.1 1169160.6 1895763.9 508612.5 1745902.6 713033.2 678277.2 3141957.7 2840219.2 1202307.6 1339474.8 830378.1 919574.5 363284.5 1634840.3 751177.8 542043.1 1223293.7 749731.7 459234.1 650047.7 696812.1 1036451.1 497883.7 797584.4 587727.8 649747.6 795045.2 1082676.6 0 1384879.2 856376.1 296.7016_99.6 C11998 Narbomycin M+2ACN+2H Unique NA 296.7016 99.6 4 296.7997_57.7 0 5393707.4 3193710.5 3429491.9 8623704.1 1048295.7 0 644250.7 1910355.7 0 2579255.8 0 0 0 4369249.2 0 1174950.3 3361989.5 2254858.4 942804.7 3204830.3 0 942132.7 0 3807859.8 3799518.6 3907343.4 2327140.7 1498515.6 0 0 5099945.6 5075835.9 0 4959174.2 5036075.3 853708.6 8516832.7 5214076.8 1257174.5 0 3341452.1 1338307.3 800641.4 3281282.8 2965119.9 4338869.9 1391137.6 3945158.9 3738036.7 5015960.5 6073719.5 3819498.5 3961991.3 2621962 0 1478337.6 5082565.8 0 0 1915841.1 0 7020397.9 6252154.7 2046444.1 0 1167759.1 6526875.6 3422371.7 4328987.9 9299500.2 1629338.4 3484367.1 1346555.9 3936246.5 3919682.4 4255281.5 944723.5 4107614.1 950020 2905133.8 0 2717650.9 2303271.7 3098040 2229925 5132861.1 740197.2 1202327.6 1668533.2 1121821.5 4081404.6 1759278 0 1487811 1162573.6 1547939.1 3903204.6 4075604 5503747.1 7241197.3 5235249.4 5196405.8 1119470 2723723.9 3481558 3547296.4 930257.7 5346979.5 3300144.3 3811560.1 2063173.8 4022852.9 1808502.3 527000.1 6099885.4 1204339.5 4598084.8 3692114 2154852.1 6265663.4 1302590.6 2533794.2 5032606.2 1922793.5 458743.5 2725656.4 2810281.7 45752.7 5423132.5 4447285.1 939069.9 2766754.9 5403019.2 2229934.9 814843.4 5002881 0 3313250.1 3048749.7 780073.7 1111649.8 4623610.2 126116 2744973.9 0 3985333.1 4582110.5 6013734.6 7360867.2 4336661.9 4192820 2968964 4815212.8 9027678.5 1727294.8 912205 1042961.3 3349735 6027401.7 2579572.7 3237455.3 1907300.7 7627220.2 6856309 1965292.7 745030.1 980523.5 3278987.5 5564037.5 1599049.4 2849132.9 2354661.1 4409946.9 4346665 4913655.3 1997606 1115057.8 2073322.3 1560993.2 2676798.1 1312093.3 4015672.8 1748550.1 1777283.4 4140616.3 2318591.2 2274446.2 3969904.2 1613836.6 1493829.8 3189787.9 2411046.1 1676413.4 1805669.1 1389580.5 4183082.8 4378200.9 5554545.5 5711959 4330203.4 4635689.2 0 5320397.8 3178633.2 0 3655142.9 2078383.9 3669131.6 2577732.4 7330242.8 5633790.6 2044255.2 4734577 4206282.5 1469538.1 3126588.3 8215231.7 1359054.6 1821451.4 2567023.9 6645004.9 4482137 4382942.7 1050436.3 1187554.3 544936 1556407.6 2578121.4 6549656.6 1220313.7 2233908.9 1902895.4 1077517.5 0 954051.1 1597343.8 4051462.3 1441320.2 1578454.5 2379482.4 1496389.9 1398685.5 4338100.5 4584859.6 5150503 0 296.7997_57.7 - - - - - 296.7997 57.7 4 296.9174_49.8 0 2746522.2 1018272.6 1720081.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 907445.5 1283335 985947.1 804604.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 411796.6 1016246.7 1989950.7 0 1669018.7 997420.2 922529.5 314252.8 0 977295.1 0 979001.6 0 911964.8 0 599916.8 0 642140.3 0 1543035 682563.5 0 0 0 1213087.5 1583890.2 1948379.2 1177604.4 3045957 1199159.5 1086672.8 1371290.6 1621303.7 2816782.4 383876.7 0 1210861 0 0 400360 0 524708 0 0 0 0 0 0 1033498.8 0 2251154.1 0 1391843.5 1579767.3 1703940.8 2143147.7 1426923.7 502531.1 1138179.6 1477080.8 899684.6 1575199.1 1424749.6 1110701 370803.5 620317.4 0 0 0 412221 0 0 0 0 978364.7 661631.6 1252889.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2728656.2 1281696.2 2735255.8 2833025.2 0 638465.4 0 2344119.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1881543.6 0 0 647124.6 1088894.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2238457.7 1848432.4 1753912.6 2022786.9 507093.5 0 867418 1721064.5 833291.4 0 1889005.4 0 977934.9 901201.7 0 621130.3 0 0 0 333430.5 0 0 0 0 1767786.9 2029121.4 1437987.4 282178.9 482611.7 1707151.5 0 0 694232.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.9174_49.8 C04264;C18697 S-(4-Bromophenyl)-mercaptopyruvate;Bromethalin M+Na;M+H+NH4 Multiple NA;NA 296.9174 49.8 4;4 296.9433_65.8 16177244.2 11664525.7 13076235.9 12703728.6 11860840.5 11611480.7 11265306.9 12587299.9 14002827 12819379.5 13114301.1 12422107.1 11793783.5 12464062.5 13269191.8 11226849.7 12585797 11886809.9 14266532.8 11936654 13892704.6 11830382.9 10661961.4 12323637.3 11511110.4 13229361.4 11887086.3 12735390.6 13583100.9 11634547.8 13753333.2 11065357.2 13512685.3 13095666.8 12651080 12686570.6 13210917 13021339.7 13233024.2 12803557.2 12633197.8 12646429.8 13073276.4 12054636.7 15539389.4 12737916.7 13100283.8 12229773.7 12421509.5 14677368.5 11788572 12343016.5 17235595.5 13917628.5 13327947.6 11762195.4 12531030.2 13353284.3 11816128.3 12587540.6 14046723.5 12162545.6 12597474 12486228.1 12550177.5 13530845 11911062.6 12700841.6 13857524.9 13525534.7 11996674.9 12940872.4 12721385.4 12691599.4 13508622.4 12531189.8 13027182.9 12628500.5 12234764.5 12956052 13036556.8 12544979.9 14284721.1 12156964.4 12256051.7 12263118.7 12114687.9 12365328.2 12756731.9 11828088.9 11958845.3 11455282.5 11541170.2 11231976.5 11883346.1 12496547.2 12295136.9 11710117.7 14801086.8 15316025 11768024.6 12627246.5 11778600.8 12198047 13330301.7 12721533.9 13051219.4 13985166.9 11121614.3 13120669.6 12723850.9 12927522.8 13685310.3 12181859.1 11889401.8 12792209.7 13958153.3 12558661.7 12551636.9 13068546.9 12056666 13099841.9 11990855.7 11847175.6 13251672.2 13056124.8 9992040.2 13269630.4 12235702.7 13460612.6 12954019.3 12466984.2 12713929.6 12742249.9 12133567.8 12888831.9 13152508.4 7171044.2 13350384.8 12821940 12860529.9 13452844.7 13473386.9 12831407.9 13243378.4 14202847.9 12869524.5 13736203.1 13546758 11261956.1 12320622.9 10361216.2 11500181.1 13622255.5 10562420.2 11912408 11925954.6 11744615.6 11811342.4 13582415.9 11958109.2 12361531.5 12139854.3 13106068.4 13131110.1 14490711.8 13165107.8 14358421.4 12877028 11758224.2 12819885.2 14332495.4 13030971.4 13311560.7 12586311.1 13007145.5 13237222.4 13899926 13369191.4 14996088 13027735.6 13656093 12124935.8 12493573.6 12737383.7 13710906.1 13407697.2 13363179.6 13126099.3 14457863.8 13650351.3 12949487.3 12748938.5 12815102.3 13375038.9 13509736 12967982.8 9377636.7 11988685.5 12387025.7 12607290.3 12473599.7 13699027 11932864.9 13274819.8 14417034.8 12649752.5 12770852.6 13838530.9 12721853.1 13444765.7 12612017.7 12635804.7 12690886.2 13408136.2 13117399 13873153.6 13463382.1 13957233.9 13048773.2 13219899.2 12582990.1 12532598.3 14454536.8 13060099.6 12124375.6 12666792.9 13136021 12861692.2 13304004.5 13582750 12490201 13150623.4 12834967.6 6900903.1 12867951 13329096.9 13503119 13367811.3 11837952.1 12639271.6 12113037.4 12279144.2 13278697.9 11232024.2 11948829.8 12921100.1 296.9433_65.8 C15239;C15240;C15243;C15245;C15246;C15247 8-Hydroxy-34-dichlorodibenzofuran;67-Dichloro-2-dibenzofuranol;6-Hydroxy-34-dichlorodibenzofuran;67-Dichloro-4-dibenzofuranol;3-Hydroxy-28-dichlorodibenzofuran;28-Dichloro-3-dibenzofuranol;7-Hydroxy-34-dichlorodibenzofuran;67-Dichloro-3-dibenzofuranol;9-Hydroxy-34-dichlorodibenzofuran;67-Dichloro-1-dibenzofuranol;9-Hydroxy-26-dichlorodibenzofuran;48-Dichloro-1-dibenzofuranol M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple NA;NA;NA;NA;NA;NA 296.9433 65.8 4;4;4;4;4;4 296.961_58.7 0 3121197.7 1711551.7 1630029.8 882732 772821.9 0 6113837.4 1224630.3 1380520.9 0 863170.3 871419.7 0 741726.7 0 2428125.5 1160024.2 1175520.7 1010730.1 1182163.1 1199294.8 3376004.8 0 0 1884751.9 2039491 1434856.4 1690987.2 0 1129177.8 1181260.3 0 924822.7 1291061.3 822716 1074999.7 666606.4 1134618.4 1022925.7 452014.5 0 912900.3 0 1500221.4 2018478 0 1176507.1 1913889.9 1825914.6 2537524.5 3962308.3 0 2981836.1 1161316.5 2303444.3 992444.2 1228348.4 806379.8 1185059.9 992905 931885.8 1038949.1 1103157.4 850727.1 0 765507.9 704758.7 1016954.3 1550169.5 968641.3 1308860.4 1235745.2 485097.7 2949132.7 3120379.8 533720.9 1693485 1690568.6 859611 1379898.3 415847.1 1839228.2 330447.1 4379158.5 775393.5 787929.6 1682620.3 1657552.7 1538264.3 1523781.8 1034110.3 1604714 0 0 1109868 1580906.7 2754505.3 0 3478817.5 3592994.3 3216659.9 2728856.2 996369 1040830.8 635938.2 1372740.7 1418241.1 836014.6 1615525.7 1027973.1 594560.6 1618250.9 1704204.7 1172092.3 1598191.8 1074144.6 1138882.6 944271.2 987139.7 984673.2 1465542 1196622.1 2858159.5 746789.9 953537.2 0 1519624.3 1035625.4 3305481.5 691756.9 1244580.3 1038809.3 2109739.1 817235.6 952648.7 846365.7 0 1105124.9 920024.3 1270885.6 1641949 0 796741.8 1926368.5 849553 2990834.4 2695127.7 4653684.6 2206394.3 1363504.4 534726.3 1602526.8 1439097.2 0 0 0 1373884.5 2133915.6 759069.6 1117631.8 1570827.3 755124 852388.7 771965 1321270.3 833225 945236.6 642608.7 0 3941099.7 862769.5 1188913.1 2246662.9 1052476.1 607781.6 1294378 1370237.7 1901681.3 1566118 3751832.7 1889956.3 831816.6 1217065.6 1771018.6 1565159.1 1184629.4 1366275.9 1589065.6 6125680.6 1365206.4 1216875.6 2253770.8 1882762.1 1399373.6 1311730.5 1878415.7 0 2454101.5 2195522.7 2013245.2 1886675.2 1288644.7 846924.6 702121.9 1115091.9 3802610.7 910782.7 1419474.6 4104708.9 1062723.1 2288555.3 2188413 1009380.7 1129696.2 837348 1531261.9 1825301.6 1273632.1 2051184.4 1620803.3 1224247.8 2112641.2 2205220.2 1425316.5 1559264.7 1056322 889068.8 909588.7 1557462.7 1847703.8 3018695 1183350 926571.4 0 846145.8 1400435.1 1352383.3 824601.4 969121.2 693818.4 1399076.6 1234830.5 6236510.3 1555707.5 1897085.3 0 296.961_58.7 - - - - - 296.961 58.7 4 296.9708_115.8 133326284 229585101.7 202536914.4 189736460.3 107418743.3 77684635.1 101116883.3 128339256 107451786.5 96556831.6 102986280.2 111388636.6 100611276.3 91278064.8 100649514.4 88926695.3 83578851.6 83608299.8 96729783.8 97313010.4 102881852.2 84686248 73561118.7 88467892.5 81031449.2 210765485.9 189850041.7 92782162.1 88814551.4 58803657.9 103713982.1 68739485.7 102469481.4 101938915.3 74998489.6 107531767.2 104012938.9 100213225 109788135 69996130.4 76591986.1 62427933 77033213 84868518.5 104142851.2 94457258.2 107063594.1 91516285.6 162959958.3 170481532.8 280724942.2 218481864.4 260034396.5 202702105.1 96875908.8 78005581.4 104775362 105466768 66089753.4 95188542.9 87183997.8 80959098.6 83358917.6 97874877.3 87232677.8 91742430.2 75966695.6 93260410.8 84430375.8 97876187.7 91943783.9 93677994.1 103389961.6 96864054.9 185751521.6 218652075.3 86760323.6 96243134.8 96446791.3 93555292.4 95739479.6 90391986.9 90114419.3 100702935 88761901.9 98241135.2 100010567 90953818.7 93810076.6 79997445.1 74694369.1 92678983.8 103327427.7 69831688 94911832 103668083.6 102935800.2 225317788.3 202720299.6 167723954 174140478.6 227326285.3 208335720.8 81862507.3 89417616.3 114793995.2 103577023.9 118898538.6 66157136.7 87760002.4 85249114.7 96424581.3 100406548.3 91698204.6 78370171.2 98809126.6 96603308 94614254 93805346.3 87599711.8 74822115.8 93067150.7 75396287.1 211668298.6 92988271 87028506.6 111536102.5 96151056.2 101665693.7 98810266.6 86406184.5 93852322.7 91903710.8 94309244.2 84172519.1 81116250.9 90868341.6 169303651.4 86343757.5 88556212.2 88234591.6 98409700.8 103372020.6 95915007.5 91339355.4 83513500.3 198666329.4 193644591.2 260655938.5 80992574.9 134749001.5 129480748.5 68191149.8 96426062.8 81502350.8 70391396.8 77723264.6 108267904.5 105234018 72891788.6 81050135.5 81360263.9 74984385.7 105283100.3 65421848.8 75832264.7 84888360.3 104390185.9 97329784.3 72534051.7 118248050.1 98083305 107154822.9 238220943.3 152378569.2 111985110 115049272.7 121092343.4 115598635.5 97926149 116131830.7 123268489.7 107111925.5 107419822.4 112830051 112464554.3 103858021.2 104460106.1 105944048.7 84380867.9 103491569.7 111707312.5 123543574.7 105039231.7 80137184.4 85128060.3 173647779.4 177407510.9 323598023.6 274267581.4 200026389.9 172844194.8 95037357.3 50132109.4 103845932.1 108137084.8 82793321 82507531.8 75239640.7 85747188.1 93695553.5 73604525.4 58583714.2 89551711 99590096.2 87142100.7 99114281 95001266.1 94010723.6 107232925.1 93717067 86846258.9 205303090.8 244524391.8 95819412.2 101688881.2 87429345.7 96400668.9 101533252.1 101163852.6 96425025.1 95078222.9 102387018.6 100610561.7 148344161 99736577.8 108224941.6 102295231.7 103243337 85093346.8 100233105.4 67699193.7 107582425.6 172478842 149832783.1 201882608.2 103827629.4 296.9708_115.8 - - - - - 296.9708 115.8 4 296.9708_297.3 31805926.8 40030348.6 36373327.4 36949745.4 27835800.5 26091089.2 28715316.8 30609761.3 26943855.7 28357461.4 28212044 30211870.6 28589316.7 28247773.3 31311722.5 29138377.1 31478082 32996107.5 29404990.7 29997062.7 30364862.6 28725961.9 28636335.4 30087490.1 28903691.2 44793239.1 43569937.3 29769918.5 28138848.7 27608976.2 36513456.3 29269166.2 35353799.6 35375381 28690040.9 36005911.9 32463432.1 35362124.9 34691001.8 34514088.9 36912918.9 29704743.3 34199600 35098687.9 43103421.1 40979800.7 44490054.1 36408427.9 49226195.2 49688247.3 44908470.3 28818726 24319743.7 23294967.6 37538791.9 31961176 41285835.5 40394018 26408089 35590850.1 30882294.2 33245132.6 29014940.6 38231398.3 29095659.9 33190151.9 28830337.9 34137549 31762728.6 36565743 37476276.8 39344772.8 40349805.9 36591852 26241898.5 20174109 38065177 36831420.8 39796843.1 36054613.7 37880474.4 32876229.4 30826272.5 40154545.9 39538478.1 38297988.4 41003744.5 37869114.4 38231120.9 37100417.7 32003928.4 41228625.3 42320228.5 31282746.9 39557092.7 40913887.6 39684902 28099559.9 21501539.8 23018304.6 21171955.5 27345527.8 12913982.9 31574424.9 31950214.3 40627013 35933247.6 42441943.6 28638545.3 32026835.6 30633175.1 35547147.6 33239750.1 36263710.2 30835074.4 39193005.5 39485197.7 40254356.7 37897555.3 37142902.4 33835597.8 36156289 32864167.3 31393221 37600984.5 37303241.5 35534755.2 38569205.2 40804256.5 38044316.7 39064835 40010023.3 36746047.9 37326514.3 38220788.7 36937673.1 38212682 44971658.3 35280959.9 36899958.2 35053507.8 40152585.6 37948431.5 40021665.4 37206287.3 32218964.9 24429347.9 23835815.9 23853570.8 23386323.9 17334319.6 45209828.9 31340203.9 40218132.3 30217864.4 32033612.3 34658503.4 39954686.6 39196093.9 30712646.1 32397866.3 33374314 33554693.3 41753531.5 31474654.8 27701380.5 34864313.7 39422407.6 37868601.1 32676485.4 39968669.8 32753687.2 38813344.4 28242325.7 48090696.9 42196896.6 38797420.3 38455045.3 39562757.3 25656626.2 34820200.8 32084650.7 39514061.9 37690528.5 38510681.4 33722508.1 34737894.2 38656925.6 29460366 32694592.5 32681478.1 39795839.1 41912713.2 37182107.3 27397249.1 30454211.6 25720328.8 33636820.2 29210970.7 25205283 30291666.1 24554675.9 37193246.1 24361084.4 32653681.2 32158618.6 30485887.8 34479885.3 36909816.1 39330830.2 39019630.8 34034992.5 28254315.9 36453415.9 37526622.5 33855938.8 38064015.7 36225270.2 37906982.6 38847649.8 31588396.1 23363357.2 23790285.6 24816351.5 37253911.8 33779286 32152981.4 32337508.9 33869246 32859993.1 31982681.9 37743109 34714184.9 36595732.5 50070885.4 42047758.2 41642540.9 39609219.7 41424973 34691786.4 40799554.1 32498202.5 42438520.7 22542956 22636430.7 32516516.1 41186231.4 296.9708_297.3 - - - - - 296.9708 297.3 4 297.0128_65.4 3942195.9 5037492.2 9278660.3 3793373.4 2665288.5 3149941.1 3717569.4 4049017.5 5187363.8 4206838.8 3235613.1 5053161.3 2521883.7 4971880 3501745.9 2468047 4538535.5 5257969 4430034.1 5111321.6 4513246.9 3571113.5 2848689.3 2853126.2 5890355.9 4064558.8 3403324 4085191.9 3284883.8 8402108.6 3432020.7 4102956.6 2590939.9 2548398.2 4120920.8 2458382.2 3677948.1 5869700 4071395.3 3376879 3582310.7 5217074.6 2032306.2 3592980.9 3265747 3045449.5 2594449.7 3080804.2 3177625.1 4930595.2 5269281.1 4618663.4 3744650.7 4374608.7 2857586.6 2542737.6 3901877.4 4246991.2 2877799.4 4411186.7 5943157.5 6031798.8 2595834.2 5843443 5506771.4 3918751.6 3929594.3 3089346.5 3661354.4 4405654.3 5251679.4 3586235.3 4631500 3448902.8 3886991.1 3757449.6 2800940.2 4467498.2 4410974.5 3596748 4325278 3404663 4513448 2779327.9 3518573.6 3563520 3620546.5 3515557.8 4365166.8 3492690.3 4665045.2 4756942.5 2959662.6 2915495.4 2529934 3723261.5 3649598.7 3402797.4 0 11775717.1 4319692.3 3433415.3 3847078.6 1667974.8 4424130.3 3980662.4 2988441.7 3671289.7 4328869.3 5508570 3221819.4 2474961.7 4617127.1 6071320.8 5939363 3676804.8 2289106.1 5957053.9 3649853.6 2487825.4 4362166.5 4382052.8 4497736.1 3807797.6 2081742.3 2752187.9 8345383 3953236.7 4963841.2 2785466.5 3623188.8 3322260 6574850.3 2964335.8 4275120 2443438 2585225.5 0 2534895.1 1922618.9 2957555.9 4007562.7 4479047.4 5135839.9 3460225.6 5898847.3 4654498.8 4674637.3 6324620.7 4469229.9 4352914.8 3374145 3517619.1 2300389.1 3398319.1 2909082.3 4610692.5 3844318.4 3995702.2 5984941.6 4549196.5 3570912.7 3642113.8 4329605.5 3155843.2 2458546.6 2600266.8 2284913.7 3213057.4 4644891.6 3841838.8 3414026.7 4362433.6 4845491.6 2801009.9 8486103.1 4286455.1 3521210.9 3148385.5 3844014.3 3405091 3032825.6 2534876.5 9590286.4 4727857.8 4327298.8 5506132.8 3015443 2166281.8 4172446.7 2967801.8 4656844.9 3199057.9 5248392.5 6314548.2 2488025 4312433.8 3717086.3 4319636.8 5057068.1 4087571.6 3685253.3 3268303.4 2700186.8 3510328.7 2952503.2 4094952.6 6675096 2902466 2637630.1 2355508.6 2364106.1 5817582.1 4627202 4536936.5 2966199.3 3389108.9 3949510.3 6198523.9 4401508.5 2239758 4686917.7 4800581.8 4099188.6 3493351.9 8046595 3004484.6 3810704 2108272.9 2467271.8 4246527.1 2984084.9 4682241.6 2390597.7 0 5690800.8 4970078.6 6994855.1 2718275.6 6257729.1 3292279.7 4301428.4 2908230.8 3606405.4 3405200.3 4885579 3697385 297.0128_65.4 C01359;C10374 PQQH2;Reduced pyrroloquinoline-quinone;Morindaparvin A;12-Methylenedioxyanthraquinone M+H-2H2O;M+2Na-H Multiple NA;NA 297.0128 65.4 4;4 297.0798_65.3 1642554 4145735.2 7983741.9 6136906.7 5021205.3 3393842.6 4743765 8038811.1 2883374.6 8181381.6 5367630 10079087 6006900.8 5818551.9 4541031.2 5435794.2 9231185.7 9013032.1 8775223.4 8631349.8 4122714 8148187.3 5066097.9 9145801.6 5344157.3 10453657.5 31894107.4 12326505.1 11680119.5 11686382.1 6692898.9 2967025.5 4844796.9 10823623.1 7963341.9 7413967.9 7497404.6 4167926.2 6534972.8 14018098.3 4237710.5 5456707.4 9465859.6 8312576.6 4903416.3 3470460.8 11057787.4 5099937.8 3739367.3 2491296.1 3953255.7 2868994.5 2408864.1 0 5562917 7111970.3 4754521.2 7343426.8 0 10127744.1 4439102 3963256 8457752.8 0 3385072.7 2456445.6 5296633.8 4602412 0 2656069.8 3882082 12660791.5 10714450.9 6290703.5 3028291.6 2177046 17595748.7 2371655.9 4810850.4 5714925.2 5503380.1 4956821.8 3193033.9 23094205.3 8825564.3 9107234.4 11251546.7 8317268 2537307.4 13427024.3 0 3912065 5448491.5 10034268.8 8677246 2855302.9 8275155.8 6605528.4 2254966 5416586.5 18230661.3 8985407.3 2795386 3429768.7 2539939 2623487.4 5647959.3 17418456.1 9541719.8 1125322.1 4714227.6 4572035.8 4460745.1 4141003.1 4406833.5 3660729.7 9174967.4 20663313.6 10890221.7 8625456.8 2775179.3 4894959.9 7927896.7 12968776.3 5919969.5 10864544.3 3496673 6196768.6 2419506.5 8061673.8 7732944 11176909.8 2523565.9 8206374.7 6723853.5 9737538.4 9820622.5 0 8975749.8 8975741.5 5127181.6 7255725.7 4053249.6 4712354.4 3463492.6 1811822.6 2375818.6 1535083.3 2835135 16285456.6 2228094.5 7768427.3 3840884.5 7703769.3 0 5703652.6 4323844.6 9364137.8 9807463.5 10101571.8 5327147.5 2608896.5 24633704.2 11242860.3 4315607 3780141.5 4837369.9 7641229.7 3615556.9 2922443.3 6671016.3 8212645.5 8030903.4 1255512.7 13468619.8 6155466.1 3150064.3 3925664.5 13694217.3 12220983.4 2267808.7 4952161.7 4714578.4 13078584.8 5190733.9 5353503.9 4200437.6 4759338.5 0 12732607.8 9214348 3671032.1 8904197.3 3764010.6 6640595.9 4875533.2 1606683.2 1867043 6757079.5 9907649 16296207.3 6477300.4 2245291.5 2301511.9 2775459.5 0 6066172.8 5366789 11778261.4 9590997.7 4005944.8 4012750.4 4867225.4 2543188.9 2646657 4427882 4247131.4 6136773 1822430.3 4109697.5 5127889.7 3444248.5 6634209.4 2360383 3054025 10497940.6 10182176.7 6801732.1 7873499 21239730.7 8154975.7 4309709.9 10235470.2 14761648.2 0 13245705.9 4588957.2 6330941.8 6227189 5946097 2426595.5 17706739.2 8375050.7 8182736.8 2920127.3 4954005.1 2400413 297.0798_65.3 C00495;C00652;C00684;C00815;C01087;C01114;C02266;C02612;C02614;C02630;C02753;C02994;C03068;C03196;C03826;C05405;C06029;C06031;C06032;C06162;C15677 Sulochrin;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;3-Hydroxyhexobarbital;(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;Sanguinarine;Leinamycin M+H-2H2O;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;M+2Na-H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;M+H-2H2O;M+2ACN+2H Multiple NA;NA;NA;InChIKey=XFTRTWQBIOMVPK-UHFFFAOYSA-N;InChIKey=HWXBTNAVRSUOJR-GSVOUGTGSA-N;NA;InChIKey=XXBSUZSONOQQGK-FLRLBIABSA-N;NA;NA;InChIKey=HWXBTNAVRSUOJR-UHFFFAOYSA-N;NA;NA;NA;InChIKey=HWXBTNAVRSUOJR-VKHMYHEASA-N;NA;NA;NA;NA;NA;InChIKey=INVGWHRKADIJHF-UHFFFAOYSA-N;NA 297.0798 65.3 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 297.1299_16.8 9912963.8 195084.9 215341 185302.7 190876.9 911326.9 954282.5 701229.4 1107267 842977.7 205104.2 1705651.2 1117030.5 785614.4 822840.9 2332320.4 672598.1 853721.9 1500493.3 1545926.9 553750.1 1244876.4 561357.7 947487.5 1885600.4 167779.2 188025.2 2380530.8 1324811.9 365442.7 822826.2 433103.2 962004.9 327349.3 170893.5 1153908.7 1147283.4 1403381.7 1200766.1 892971.5 750265.4 627874.7 500436.8 1719210.7 1105501.9 739020.4 934756.8 864629.8 222671.4 0 0 0 0 0 2431144 916229.3 799924.1 2054471.8 2032498.4 739653.7 1861074.2 2029348.1 254676.3 456271.6 1934252.5 18806.5 1147950.5 45834.2 249779.2 2603123.8 1458376.6 451283.8 1521788.9 1371560.6 0 0 2935837.4 0 0 0 0 6256.9 0 11922.1 860731.8 1700421.8 344104.7 593397.1 794494.1 6670719 11231.9 0 1448787.5 0 1074118.4 807492.2 1265726.4 0 0 0 0 0 0 0 0 103558.6 0 1496844.2 127174.1 101977.7 998385 306968.1 1418329.5 7126464.4 141418.5 1188808.1 503503.9 403336.5 1007248.4 299287.8 99961.9 2062959.9 1018568.4 0 86166.7 348679.7 199787.3 692956.6 110993.3 539183.1 811737.1 1856019.9 3535564.2 114185.9 537302.2 1063486.1 118530.1 210706.3 2252925.1 1715238.5 981948.2 615935.6 93519.5 780032.8 90290.2 2157994.9 0 0 0 0 0 0 4774084.1 0 0 4664663 1069014.6 6231761.5 0 919358.9 866853.9 1052828.1 615849.4 1175811.2 673150.9 0 284290.6 0 1131481.6 2166838.1 489131.5 1080204.9 590294.7 0 0 0 957262.7 1020284.6 1088763.3 578258.9 1267880 1203489.6 0 0 0 1419426 363242.8 0 2062634.8 910648.5 0 2429560.1 507294.1 905241.2 849188.5 817100.7 0 0 0 0 0 0 0 0 502821.4 0 3732676.6 810092.2 1236359 0 1734169.9 778750.9 0 1437274.6 552259.6 257343.4 1333624.6 697163.9 523126.4 861218.7 283277.6 667897.8 0 0 0 0 0 747543.3 771515.9 0 667387.4 0 534769.3 747917.7 139349.4 0 802108.3 0 0 930727.8 894305.7 1170454.8 489431 0 0 0 7638335.7 297.1299_16.8 C03218 2-Methylaminoadenosine M+H Unique NA 297.1299 16.8 3 297.1962_26.2 0 0 0 0 0 0 0 0 0 0 9091188.4 0 0 0 3963130.4 0 0 0 0 0 0 4920582.2 0 17950424.2 0 0 0 6567218 0 0 0 0 0 3927987.3 0 3387416.4 0 2696137.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4822148 0 0 9102286.4 760152.8 11411663.4 8636060.8 0 0 4100941.7 3656641.6 11061235 0 10305442.7 0 0 0 0 11816430 0 0 0 5365970.6 0 0 0 0 0 0 0 0 0 16203904.2 0 6306364 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2515179.6 0 0 0 0 4679228.8 0 8984433.5 0 0 0 0 0 0 0 0 0 4168487.4 0 0 11275938 0 0 0 0 9945303.4 5689920.4 4999419.5 0 0 0 0 0 1469293.9 0 0 0 0 0 0 0 0 0 4771276.4 0 0 0 0 0 0 0 0 0 0 4390105.8 0 0 0 0 0 0 6138870.9 0 0 0 0 0 3978455.7 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 5608576.5 1831590.7 0 3123867.3 10822896.9 0 6326492 0 0 0 0 0 15123997.9 0 15831334.6 0 0 0 0 0 0 0 0 2549546.9 0 0 0 0 0 3321975 7855086.7 0 0 0 0 0 0 0 0 0 0 0 0 0 297.1962_26.2 C09033;C09146;C10123;C16727 Antirhine;Eburnamine;(-)-Eburnamine;(14alpha)-1415-Dihydroeburnamenin-14-ol;Adenocarpine;Cinchonamine M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA 297.1962 26.2 3;3;3;3 297.2425_25.5 21439949.8 15470408.2 14940347.6 15111091.7 32808288.9 95369943.4 45087296.3 49632056.4 64243214.1 147277659.7 43094599.6 48661942.6 16099792.3 10284274.6 33978533.5 33535166.6 20556544.4 42878604.4 55794576.5 50568863.4 65646087.8 45545257.8 41376835.9 18927128.8 41323969.8 18199299.8 15802713.3 46948247 55997501.9 37498766.7 27720968 52472154.7 58731563.6 39803965.9 12848847.4 38252964.5 28425739.4 38853106.3 49967591.1 26164157.1 31093190.8 59997347.8 62325160.3 26555252.9 99454905.9 93615914.4 44460259.1 55462727.7 15738422.6 16140775.2 19313297.7 16581857.7 16023081.2 18209468 39415104.6 26781171.3 28750286.3 34844841.4 43787298.7 76958961.9 15361005.6 66153638.6 27548883.3 34955408.9 20445018.6 56225957.7 73250930.4 30090937.2 85864777.6 40434797.4 62892076 37242783.4 57002928.2 22137347.8 15968433.9 14971620.9 10364609.9 65797054.7 73266528.2 66613503.4 34179358.7 49060419 32079601.2 31105040.1 65514480.7 58823613.2 76211417.3 21534342.9 70003750.2 27232972.5 19736628.5 31945940.9 25358750.5 12948071.2 37595477.2 78398489.3 120580066.2 11808766.3 12939466.6 14466735.6 9668945.4 10726743.5 11188868 36721667.1 78089548.2 40339538.2 42904332.2 28859180.2 72108658.6 67414465.4 40490836.6 53243512.5 63564420.9 39822259.1 70322583.4 21374456 60861544 31680669 33755280.3 95134033.3 23147191.6 56064668.3 52923467.7 8386169.1 49771245.1 26008078.6 36099737.4 34142131.8 32582462.6 36467585.2 12064710.4 103306730.7 34415842.7 67720180 22557984.4 41977533.3 23571315.7 0 86473612.1 52806201.8 61230449 38816175.5 25492145.4 7110702.7 81875844.4 26316470.1 18070399 14979284.2 25036082.5 22762510.7 24553667.2 17512308.2 46330834.1 14827358.8 34724180.1 25959948.8 33546594.4 43897060.5 39649876.6 41129007.2 51406959 52716825.7 31283111.9 60729575.3 23294100 44342077.6 53507070 42592487.1 134567642.9 30532593 44510104.7 36460161.3 40344246.1 27650813.3 18701311.2 20566548.8 55100526.3 25661552.6 41003777.8 40792773.3 167160664.4 24464035.6 30734547.5 35358577.5 50278936.4 39248188.4 35546717.7 36747037.6 18092561.5 48106052.4 38050936.8 30120325.7 73233298 52272300 52905584.7 31711052.6 22396109.9 18638668.3 22454266.9 17876189.5 15750460.5 17490555.8 48718255.9 134758201.4 55266698.2 43432167.6 48695053 41735576.3 27944737.9 31812141.5 48101025.3 72136048.5 72465158.3 38863297.1 34105722.7 30654685.2 81625175.1 24004350.6 37211365.1 70861041 54216981.4 44626006.8 14405025.5 14034696.5 132299055.7 50826660.4 23972061.5 31798916.8 31432084.2 44853320.6 33312516.2 52598822.2 28663198.9 28453117.5 7171257.4 34794726.4 37659840.3 43766963 31239599.7 58694668.5 22213721.1 58210052.6 38151363.2 14970642.6 14852045.6 18244469.2 28841379 297.2425_25.5 C08318;C08368;C14762;C14767;C14825;C14826;C19617 (9Z12Z)-(8R)-Hydroxyoctadeca-912-dienoic acid;Laetisaric acid;8-Hydroxylinoleic acid;Vernolic acid;(9Z)-(12S13R)-1213-Epoxyoctadecenoic acid;cis-1213-Epoxy-cis-9-octadecenoic acid;13(S)-HODE;(13S)-Hydroxyoctadecadienoic acid;(9Z11E)-(13S)-13-Hydroxyoctadeca-911-dienoic acid;9(S)-HODE;(9S)-Hydroxyoctadecadienoic acid;(10E12Z)-(9S)-9-Hydroxyoctadeca-1012-dienoic acid;9(10)-EpOME;(9R10S)-(12Z)-910-Epoxyoctadecenoic acid;12(13)-EpOME;(12R13S)-(9Z)-1213-Epoxyoctadecenoic acid;18-Oxooleate M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;InChIKey=HNICUWMFWZBIFP-IRQZEAMPSA-N;InChIKey=NPDSHTNEKLQQIJ-UINYOVNOSA-N;InChIKey=FBUKMFOXMZRGRB-YFHOEESVSA-N;InChIKey=CCPPLLJZDQAOHD-FLIBITNWSA-N;NA 297.2425 25.5 3;3;3;3;3;3;3 297.6628_41.9 3130955.9 1059079 5552311.9 3029286.5 2143829.9 5529886.8 3133576 2990759.8 1548752.1 3006006.6 1411508.1 3335873.8 5168348.4 3576825.6 2792570.7 1698967.6 1911900.7 4802150 10090414.7 1477569.4 2344558.7 12958432.6 6186793.9 1804599.6 1734798.4 7612536.1 4258552.9 5063396.3 3803031.5 4547778.9 2211216.8 3231957.5 3344614.8 2517439.8 4907136.3 2849587.7 1479824.5 2608476.4 2954486.6 5898684.1 1678084.2 3946712.2 2002956.1 4255515.6 1605334.6 7575277 4251190.1 1203729 2676586.3 7891927.9 1147204 1834773.2 0 0 2499106.1 1493096.3 3160967.1 3809012.5 1450064.4 2733549.4 7747385.5 3058499.6 5920133.4 3394440.7 1517146.9 2000794.9 1656475.7 2442089.3 1840299.4 1939854.1 4874089.7 1651815.5 2045658.3 5915854.1 0 5731982 4214551.1 2187347.5 2445391.1 2143648.2 8595149 1812661 4537795.7 1974772.9 6616825.5 2306272.2 2783551 2312117 5315656.3 2773157.3 6043293.5 9301650 3575734.9 1759850.7 2459418.8 3325916.3 2870610.2 12111759.6 1630030.6 0 8775821.7 3290459.8 6524906.6 3045841.8 1196583.7 5067836.8 1940638.4 3251639.5 1110085.9 3449148.9 1066479.5 2356074.8 1849378.1 2581358 1380662.3 7122036.2 1296598.2 3078039.4 1742056.8 1955691.8 2608240.8 3334081 4364068.3 8498945.6 3692106.8 3621110.2 2882633.7 4076558.4 6366669.7 5919172.1 2763636.1 1406026.4 1587951.4 9702364.8 1862168.3 3614892.4 2490359.2 0 1677133.4 1993999.6 3577069.9 3725796.2 6358269.5 2116042.4 5381655.9 2198106.7 0 5673230 0 13452596.8 8764510.4 2264473.8 2994190 3319813.4 2363107.4 2383663.5 1946801.8 2387109.8 2432118.4 2740621.3 2575441.3 2919302.6 2528328.8 2437408.1 3561871.2 8111045.3 2717917 2345723.8 1058365.4 2006882.6 2080932.1 5042529.2 2820513.5 7478515.3 3415050.8 2642799.2 3605466.6 5782346.8 2266644.8 3253307.7 1678887.3 1940923.5 3687162.2 4115040.9 2059112.3 3856586.3 4349582.6 3250071.3 2705826.4 2659510.5 2619701.6 4126817.3 2152417.8 1849749.6 7488039 2334842.6 9722179 2038979.6 4498311.8 8220102.3 2608743.5 5710423 2467746.5 1930583.4 2372325.3 2521765.6 2930335.4 2959005.9 3765561.7 2906950.6 3220228.7 6833159.2 5990137.8 4672326.8 2760490.6 2720378.7 2350131.1 2876910.6 2219940.6 3327318 3525003.1 2343444.4 2541880.1 7462366.6 2059133.1 2694470.1 3950832.6 2945249.9 2125145.9 3168777 3121986.1 1806966 2950685.5 2495222.9 459298 3157930.9 2792053.1 3210639.1 2705909.6 4131341.7 16269887.5 2535971.8 3797612.3 5205660.9 2644142.1 3410529 2959401.3 297.6628_41.9 - - - - - 297.6628 41.9 4 297.9556_275.4 4056894 2766335.4 2212358.7 2760426.2 1985222.1 3710123.6 3833325.5 4090117.6 3888008.2 3248102.6 1682749.4 3721855.8 2191013.8 3902987.9 1893349.3 2729900.9 1023555.5 2326875.2 2208908.8 3992872.4 2731718.5 1666116.6 3980479.8 3256338.4 2684063.8 0 0 1781047.1 3198157.8 2353037.2 2761332.5 1579008.2 1325968.9 1016895.2 3964239.2 2437425.7 2042300.6 2311599.1 3536698.9 2502338 4038224.1 2623334.8 1234622.7 1178864.7 3929384.3 3801461.3 2415900.5 2190366.6 987976.8 2292700.8 0 0 0 0 1607617.3 3351220.8 3498516.9 2001980.1 3728671 2674733.3 2724767.1 3321573.3 3169693.4 2314793.4 3737707.9 3609760.9 3248317.8 2408726.8 3730784 2748290 2427692.1 2206260.1 2940357.1 4114186.5 0 0 1321019.9 2059220.4 2982580.1 2401780.1 2738304 2957188.2 2290739.2 2890724.5 3022509.3 3706033.1 3065095.2 4089447.7 645854.4 1800954.5 2262804.6 0 1761551.5 2823767.7 2109552.7 3137635.2 3672814.6 0 0 794827.1 0 0 0 2335511.2 2129038.2 2628686.4 2224374.9 2836008.4 2062143.9 2035680.5 1629630.9 1226737.5 3434872.4 3948713.9 2443255.5 3942010.4 4870318.1 4363197.2 3198995.1 1808015.2 1851628.6 2986599.9 2957730.2 2701604.7 1636695.3 2545152.8 1798041.8 3384476.6 3091314.6 2696278.6 3120664.3 1390211.5 3864038 1826923 2463236.8 1656094.6 2775308.9 4719149.4 4047132.5 1949971.9 2302686.3 1615574.9 3765086.2 2850212.9 2607609.7 2642968.5 2186894.8 0 244651.1 1224285.3 1171695 2471534.3 2344625.9 4337212.7 3779877.1 2698472.8 1270401.8 1853915.3 4511177.5 3252333.1 4215474.5 1735477.3 810579.1 2011434.1 4552409.4 2248693.2 2130723 3764731.1 799732 2027033.2 3170059.9 1844571.7 3722748.7 0 2102600.8 1632010.4 1081761.4 3593872.1 3626134.8 3399871 1919048.7 2834445.2 2447952.4 2621470.7 3305565.1 3361939.9 2521744.5 2356620.7 2606829.6 2643108 2612399 2389790.1 2769322.2 2771397.5 3581873.4 1190670.8 0 1903739.4 1392539.9 1900057.8 0 0 2883896.4 2068512 2153448.4 3055527.4 2061226.1 2105178.5 4396858.5 3017307.3 2157368.4 3698533.6 2742748.1 2936983.7 1660049.8 2256268.1 3421898.6 3628737.6 846769.8 2164610.5 3051681.7 2214953.3 0 0 1856136.1 3349465.1 0 2802617.2 3093291.8 3747249.4 2533241.8 3087918.5 2686328.6 364086 4320561.5 2834971.8 1569014.6 1808162.5 1055182.3 2609266.5 3158282.4 2869245.9 1164379.9 0 0 0 1993428.2 297.9556_275.4 - - - - - 297.9556 275.4 4 297.9738_117.8 8025720.9 13828614.1 8944745.8 11592921.5 6122912.3 4124791.6 5325641.8 7769026.7 6146720.6 5499008.6 6611885 5751915.7 6150753.1 4814224 5518599.6 5016144.9 4431042 5464454.1 5257563.9 6258251.2 5479409.7 5028866.8 4424275.5 5520046.2 4689087.6 15724301.8 12751611.1 6125420 5022278.7 3810277 5799282.2 2941720.4 5585942.7 5242421.7 3660665.4 6257957.3 7316636.2 5939692.7 6721517.1 3704317.2 3821945.6 2800624.7 4182535.5 4779753.3 5454006.4 5535427.1 5907458.7 4574484.9 11328503.1 10787541.3 21368503.1 17279414.4 14631119.7 14858917.5 5032181 4152489.3 5690885.4 6430963.3 3297876.2 5359797.4 4602461.8 4508512.6 4802725.6 5219750 5212023.4 5257560.4 4228261.9 5210391.4 4806783.5 5651863.6 5542061.2 5195317.6 6320333 5544228.7 13671567.1 9309484.5 4546284.9 5287872.1 5324428 5353206.7 5628928.2 5089995.2 6125123.4 4424428.4 4564065.1 6086197.5 4729808.8 5196610.3 5204826.8 3913637.5 3889437.5 5689407.3 5877361.7 3712395.6 5508879.1 6358190.3 6355383.8 14182260.2 12203947.4 16248171 20422874.1 14478602.2 12438620.7 4611421 5018543.2 6433769.2 5670901.2 7499339.1 3139190.5 4669572.6 5195810.2 5912981.5 6040709.8 4999681.8 5162271.3 5139622.8 4901351.5 6477955.5 4865914.4 5321594.3 3725986.5 6987372 4131599.4 12082569.6 4840850.7 4946400.5 7446982.2 4820639.2 6873891.1 5395972.2 4038518.9 5510154.4 5438952.8 5682433.8 4754243.9 4703844.5 5480872.4 15318242.7 4209488.4 4851489.8 4577677.1 5718117.2 5809374.1 5047536 4896055.7 4201029 12188243.4 9796272.4 11058498.4 13780639.7 3881115.3 7978182.6 2941232.7 5521019.1 4440617 1962568.6 4509978 6576901.2 5480339 3063651.8 4364052.6 5576659.7 3639119.8 5876963.6 5786562.5 4555021.4 4908432.4 5474191.3 4364437.5 3702104.3 6393601.3 5631412.8 6130058.6 13070490.2 9704637.1 7855565.6 7171553 7435932 6899475.1 5045656.5 6867642.1 7529914.5 6573607.6 6004877.3 6940691.3 5772980.7 6525534.4 6161235.3 5608221.8 4433329.6 5388038.5 6574398.7 7336814.1 5830555.5 4578888.9 4444933.4 11175021.2 12661490.1 20852104.6 14319575.9 9098389 10256020.3 4828050.6 1421717.5 6411492.6 6258492.1 4738053.7 4389149.5 3883727.6 4769177.7 5226602.7 3793066.7 2885938.2 4616069.1 5271345.2 4407102.4 6186327.9 5477966.4 5382081.3 6694818.1 5169417.4 4331515.1 19121530.5 15483170.3 4980650.6 6159393.2 4980605.4 5362148.6 6108261.8 5834006.1 5872064.4 5449787.9 7430901.1 5461034.8 13583453.3 6096914 5817478.4 5748822.9 5932604.7 4505280.1 5987737.1 3382043 6704362 11934425.8 9385744.3 12567657.3 5538612.8 297.9738_117.8 C07041 Hydrochlorothiazide M+H Unique InChIKey=JZUFKLXOESDKRF-UHFFFAOYSA-N 297.9738 117.8 3 297.9741_293.8 1444983.9 2682522.2 1944969.5 2064923.3 1541429.8 1445365.9 1597934.8 1752968.7 1613468.8 1369597.9 1538685.3 1792993.4 1649076.1 1534325.4 1473583 1674765.1 1780316.4 1502465.2 1825554.8 1680357.5 1712328.1 1544770.1 1565076.5 1634841.5 1433867.6 2227491.5 2405090.5 1602232.5 1490550.5 1353452.6 1841174.4 1501546.9 1788088.2 1922543.6 1498101.4 1742269.1 1985903.4 1789994.9 1774394.2 1522419.4 1883871.6 1492098.1 1864404 1868246.4 2380310 2068995.1 1901007.9 1930528.6 2672940.7 2488603.2 2370939.1 2130787.4 2011704.3 1598516.8 1900255.5 1632717.5 2049221.7 2165210.5 1295298.8 1447790.9 1999319.6 1381280.5 1726766.7 1617084.2 1672090.4 1820042.2 1541930.8 1393607.3 1466047.9 1730181.2 1712730.3 1647288.7 2364456.5 1728380.1 1337540 2792802.7 1865801.4 1777737.2 1847385.4 1690601.1 1873730.9 1365213.6 1721040.6 1923303.1 2009327.7 2232434.4 2315395.7 1733936.5 1610157.9 1658389.1 1414485.9 2239365.8 2376112.8 1470184.4 2058628.6 2054635.5 1702457.6 1837996.5 1375675.9 1839096.2 2645050.4 1005819.2 1717860.6 1486843.2 1408779.1 2326126.3 1979853.2 2354324.2 1523105.8 1363878.5 1784785.8 2099821.3 1854252.8 1701467.5 1328638 1859809.5 1973878.7 1857224.2 1656435.1 1814142.6 1705301 1887301.3 1410619.9 1523847.9 1694019.6 1853970.5 2142018.7 2024992.5 2117131.6 1657032 1757923.5 2184636.5 1763169.3 1623717.3 1689179.4 1744348.5 1670202.3 2238963.9 1717063.8 1621166.3 1347231.9 2172724.5 1983799.3 2290431.3 1778545.1 1659515.4 1734476 2546950.2 2126328.6 1985171.6 1341046.8 2571584.9 1592472.3 2093795.6 1946519.6 1992485.2 1749523.3 2107663.7 2288322.7 1677236 1746101.8 2004596.3 1489839.7 1931064.5 1539707.6 1340862.4 1579221.8 1992877.4 1554594.6 1379677.2 2399555.8 1698942.2 1886330.3 1143462.5 2676766.6 2227260.4 1981214.5 2004125.7 1776661 1723040.7 1706963.4 2123565 1869964.7 1821987.5 1861153.7 1614188.8 1757645.3 2177777.9 1531677.4 1343158.6 1761458.8 2003970.8 1961219 1757836 1662278.6 1988613.8 1606663.1 915621.5 1795756.8 1403419.7 1368447.9 1832313.3 1817874.3 787530.8 1907249.9 1954602.3 1456516.5 1579425.9 1641160 1710125.2 1846977.1 1543871 979351.3 1751682.3 1808315.6 1509222.1 1767225.3 1678413.9 2142859.2 2104967 1821667.4 1616266.3 1694005.2 1937476.7 1668357.3 1903842.7 1688666.7 2047890.5 1947764.9 2278003.8 1472660.6 1916946 1973690.3 1982793.3 1941670.7 2330666.1 1974570.9 1903000.3 1695808 1466849.9 2167927.5 1453569 2327316.5 2259426.3 2048291.8 2390046.8 2137909.8 297.9741_293.8 C07041 Hydrochlorothiazide M+H Unique InChIKey=JZUFKLXOESDKRF-UHFFFAOYSA-N 297.9741 293.8 3 298.0178_96.6 0 0 0 0 1849627 810936.3 1150393.6 968427.6 540558.7 0 659089.4 354480.6 622980.9 888986.9 1168218.3 357356.3 595704.3 0 0 0 0 1228093.8 2438006.9 446516 2114623.7 0 0 1304728.9 1478686.8 982923.6 429452.2 1219056.6 0 1311885.9 1062890.3 0 0 1304827.5 1984581.1 894700.4 849405 179102.5 226187 163147.9 936517.4 1231214.6 244263 1522541.6 0 0 0 0 0 0 1114025.4 566090.6 445846.6 832595.6 1680024.6 1687316.4 1265533.8 1121579.7 1440033.9 2489951.6 981382 333255.5 561615.6 2069184.9 400503 444499.3 0 433944.9 228773.9 1018139.1 0 0 937789.9 463458.2 1607961.9 390389.9 782655.8 1563712.6 0 2571672.2 704726.9 1881847.4 0 614351.7 312302 545624 1293643.3 0 852751.9 1499992.3 649596.2 1400951.9 0 0 0 0 0 0 0 1760201.9 636496.5 1758685.8 731413.8 425974.9 745143 1140362.7 660871.5 812181.1 447624.4 535666.1 0 532307.6 0 0 721061.2 557138.5 1773509.4 0 485549.8 0 1285510.1 387382 724266.4 611665.9 0 1196375.7 1326614.9 0 0 0 0 1264120.9 1202313.1 0 636963.2 702589.1 1298626.8 707635.4 749866.3 647728.1 455604.3 1571709 3572299.9 0 0 0 407033.1 0 1296707.1 2479055.8 1448812.8 0 0 1556471.9 449831.3 1040842.5 371398.7 969773.2 1143366.3 0 0 0 1131102.2 452176.8 0 1404908.3 1246127 2019271.4 463378.7 0 0 0 0 644662 968832 0 0 0 264430.8 691288.4 1124013.2 0 1254528.7 0 230744.8 864171.9 128150.1 386667.6 0 0 538098.1 2099956.2 0 0 0 0 0 0 835248.5 2523473.5 643608.6 642624.8 2276722.9 643365.1 505989.7 0 1734776.3 1029146.6 701283.9 863310 0 1314982.3 2095816.4 454774.6 378540.5 1778446.4 243887.7 813994 0 0 790420.5 0 0 653620.8 2046193.9 659280.7 0 730001.9 0 339337.6 0 978693.4 421884.6 812037.2 0 1024297.6 603186 600461.2 429161.3 0 0 0 0 298.0178_96.6 C20317 S-(12-Dichlorovinyl)-L-cysteine;DCVC M+2ACN+H Unique NA 298.0178 96.6 4 298.0249_64.5 6226882.6 3644585 0 2940296.7 3041053.1 2924842.4 7312413.9 3883829.7 3714307.8 3836453.7 2736333.8 3679544.3 5816507.8 3742836.4 6922439 4468851.4 2453908.4 6358181.5 5079384.3 4583038.5 3355119.6 3102300.5 2794100.4 2072114.6 5202302.2 3493015.6 0 4483561.1 4881660 3631353.6 3061252.4 7097339.4 4259111.3 4253517.5 5184376.3 0 4469013.4 2896878 2931770.7 6716674.6 3378465.7 6245763.9 4814553.6 7436293.3 5527771.8 3465214 3399618.8 1967999.4 0 0 4427206.8 6868640.5 3597428.8 3509865.4 3555668.1 3766852.9 3702575.7 4430892.8 4796328.9 3484108.3 6777371.2 5352646.7 3957301.5 3577555 4712687.3 3219579.8 5145752.2 5567183.6 5237248.1 3583184.4 4631490.7 2844048.7 4713604.1 2986572.2 2400109.4 2691697.4 3562611.4 3760432.9 7693701.9 3457482.9 11252313.4 3540870.9 5269353.4 3068974.9 4315566.3 3771744.4 2899330.8 3217016 3606266.4 4009192.1 3899688.8 0 4074945.8 4063299.7 4044493.9 4232553.4 6963579.9 3176572.6 0 3116912.8 3234759.1 2084672.4 3738342.9 2549927.8 2896542.4 3156040.8 6140948.2 4145794.9 3381919.6 6779549.5 6074597 4036424.9 3978615.6 5052885.3 4154712.6 3304622.9 6448639.6 3512831.6 4104828 2993704.1 4150414.8 4166461.1 5613610.1 2480036.2 5317482.5 5379158.1 4558542.7 2892530.2 3661314.9 3300654.4 5186978.6 2201649.1 3125850.5 5204585.7 3457080.8 2886053.7 3947146.8 8568789 5464957.9 1576997.7 6227404.8 3852390.4 6159028.7 5983620.7 5707979.5 5219804.4 7788149.1 3341081.2 2601526.4 5768726.4 4320232.2 0 4180365.5 4960760.4 7434166.8 4288131.2 7494158.5 2836546.6 6569591.4 5805023.2 3851224.2 3095580 0 4289548.9 3523815.6 4277629.7 1859628.2 4067273.3 2842164.4 2311341.8 1789751.7 3574631.3 3834537.6 3567001.2 0 2587291.5 5196041.3 4925048.6 5263176 5810252.6 3456797.7 7496597 2500072.8 5008497.5 4988118.5 3547339.8 3366012.9 4146840.3 4068583.6 5592605.6 4537132.7 5502502.3 4955698.3 4095097.6 3477615.1 7596296.9 7261183.4 0 2208196.8 2169205 6446194.2 7880006.1 4987519.6 4598112.2 4504828.7 6251889.3 4450300.8 4360848.6 5201995.7 0 4916234 6887882.2 3031426.8 5414251.9 4512000.2 2177522.1 3741255.8 4935517.5 3521523.5 4510159.4 3110807.4 6147451.7 2812746.8 2539625.5 5234727.3 2906017.4 4696935 5626958.9 3436920.2 4033021.9 7419175.6 4332049 6072722.2 6697562 0 1862850.8 1824967.9 5582610.3 0 4026092 3527546.1 4531528.8 4868915.9 0 0 2939668.4 2077833.6 298.0249_64.5 C07315;C07937;C15242 Sulfamethoxazole;Riluzole;8-Chloro-27-dibenzofurandiol;38-Dihydroxy-2-chlorodibenzofuran M+2Na-H;M+ACN+Na;M+ACN+Na Multiple InChIKey=JLKIGFTWXXRPMT-UHFFFAOYSA-N;InChIKey=FTALBRSUTCGOEG-UHFFFAOYSA-N;NA 298.0249 64.5 4;4;4 298.0399_92 0 0 0 0 706745.9 0 0 0 3578918.8 0 0 0 271835.9 0 0 0 0 0 0 0 0 289391.2 1209291.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244639.7 3490405.9 0 0 4378090.6 3915439.7 382148.8 1563761.5 782444.4 0 0 0 0 0 0 423363.7 505579.1 599616.5 0 912677.6 0 0 0 1189631.1 0 0 599197.3 0 0 1715654.6 625309.8 0 507498.2 4050984.7 0 0 0 0 0 642280.7 856510.1 0 0 0 308951.6 0 0 0 4883305.2 0 0 3607354.1 0 0 790301.2 3093226.9 0 0 0 0 0 0 0 0 0 779375 542889 0 0 2288028.1 0 0 2275596.2 0 2831602.9 0 1525161.3 0 0 0 0 2772172.1 0 0 0 512260.1 0 803170.9 0 0 0 0 0 1878861.6 0 495835.9 0 3539363.4 8024794.1 0 1142154.9 709692.1 0 631132.4 1550761.4 661379.9 2408044.4 0 0 0 0 0 0 0 0 3422553.9 0 0 0 2313734.5 3749366.2 531836.1 0 0 0 150080.7 104670.6 287964.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2580182.6 2766991.8 0 0 0 306144.8 0 0 0 0 0 0 0 1157924.9 2635709.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333743.8 0 0 0 0 2778577.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1554858.6 0 0 0 0 0 298.0399_92 C02124;C06640;C11585;C14219;C14238;C14270;C19304;C19349 4-Chlorophenol;p-Chlorophenol;Parachlorophenol;Bis(4-chlorophenyl)acetate;DDA;4-Methylumbelliferone sulfate;4-Methylumbelliferyl sulfate;2-Chlorophenol;2-Chloro-1-hydroxybenzene;11-Dichloro-22-bis(4-hydroxyphenyl)ethylene;Dihydroxymethoxychlor olefin;44-(Dichloroethenylidene)bisphenol;3-Chlorophenol;Thiouracil;4-Hydroxy-2-pyrimidinethiol;14-Bis(chloromethoxymethyl)benzene 2M+ACN+H;M+NH4;M+ACN+H;2M+ACN+H;M+NH4;2M+ACN+H;2M+ACN+H;M+ACN+Na Multiple NA;NA;NA;NA;NA;NA;NA;NA 298.0399 92 4;4;4;4;4;4;4;4 298.0519_118.6 1181823 0 0 0 14423327.4 29286578.4 18578052.9 15876001.5 35325266.7 29021875.8 0 18647368.4 22727662.2 16689944.6 25827965.8 15528723.8 18554937 22629634.2 0 29441154 24026604.6 48312520 18776931.2 0 37220975.8 0 0 3338573.8 64596333.6 0 27038222.9 20886973 0 7562213.7 20307324.8 0 0 18729778.1 4705628.8 22423141.8 15355613.1 21902539.3 23623227.8 17472518.1 34369404.2 58222225.2 32776178.5 14569609 0 0 0 0 0 0 16280070.1 22746902.8 17798877.8 23756469.6 29061052.5 42660957.7 33814096.7 0 57241484.9 20973557.9 42917253.2 30624649.2 25543387.8 39914010.1 32356123.5 25085775.4 0 35552398.3 28864177.9 31541466.6 0 0 22355001.8 45752567.9 37399792 34986341.7 0 39609030.8 35671162 14747657.6 14098697.3 31789667.7 18079034.4 17872710.7 41995711.2 17996716.7 18931210.1 0 37547728.7 19639080.2 10225145.4 34607303 37760666.8 0 0 0 0 0 2861972 37426553.2 37522066.1 33266440.8 37752182.5 52101322.3 21018687.1 36933837.7 43780163 18878547.6 29395567.2 43839842.1 0 43035462.5 1688266.2 0 30546214.1 9980447.5 14018298.2 0 16991708.3 0 17247149.4 22202609.6 52704313.6 18382066 0 27423236 18460206.5 1904879.8 23991608 13348293.9 17693997.4 1806953.4 16385174.1 0 16132840.3 20603499.8 30387041.1 30458187 27599586.8 14452387.3 32226759.7 19601091.8 3902104.1 4312606.7 13024869 4541405.1 10084988 0 9467084.9 0 26364651.8 12467438.4 0 8935311.8 12908813.4 20463878.7 24847300.8 21695726.9 0 7054273 0 22315131.6 15423781.2 22867311.9 0 19473019.5 18006954.9 28753386.1 20145552.5 8039520.2 0 0 0 62753242.6 39705110.4 32179777.4 0 30005390.9 9544920.8 19520873.9 30695370.2 26840793.9 28691799 20032793.6 65589164.8 24334977.3 20058818.8 20565633.7 26945410.3 29585936.3 38288018.5 34942287.9 4263427.6 0 6360809 0 1620722.6 0 29883815.7 6843294 20790687.5 38273750.1 44020271.5 10175863.7 39459512.3 0 33694084.3 31046229.1 59046495.9 31007791.1 34055943.1 42439246 41899985.7 20440867 22320917.1 31074198 33569788.3 26790776.3 0 2378248.2 26379042.7 32526493.7 1080205.1 28875643.5 17715692.4 41713218.1 12639343.1 40842794.2 15766123.9 19098331.6 0 18438754.5 24141700.6 26918052.7 1611078 13943739.7 19927256.3 14611076 11506715.3 0 0 0 1811655.6 298.0519_118.6 C05926;C06742;C11107;C18982 Neopterin;S-(RS)-2-amino-6-(123-trihydroxypropyl)-1H-pteridin-4-one;S-(RS)-2-amino-6-(123-trihydroxypropyl)-1H-pteridine-4-one;S-(RS)-2-Amino-6-(123-trihydroxypropyl)-1H-pteridin-4-on;6-(D-erythro-123-Trihydroxypropyl)pterin;6-D-erythro-Neopterin;D-erythro-Neopterin;D-Neopterin;2-Hydroxybiphenyl-2-sulfinate;2-(2-Hydroxyphenyl)benzenesulfinate;3-beta-D-Glucopyranuronosyloxy-5-methylisoxazole;Endothion M+2Na-H;M+ACN+Na;M+Na;M+NH4 Multiple InChIKey=BMQYVXCPAOLZOK-UHFFFAOYSA-N;NA;NA;NA 298.0519 118.6 4;4;4;4 298.1008_106.3 877228.3 0 0 0 1381410.2 2902219.9 2513062 1616397.1 2481653.7 2513646.6 6153030.9 2088880.7 1338052.1 1353224.5 1949385.3 1247384.6 2138791.6 2324935.2 6824355 2485522.2 1829655.1 5037714.2 2169885.2 6195549.3 2797969.2 0 0 0 8502557.7 11681892.3 2226408 2716652 3901364.3 1270606.3 2178247.3 6553572.8 4980523.5 2135493 1825821.3 1664867.6 1399056 1980030.7 1698054.7 1516854.2 2238155.3 4261143.2 1987115.4 1984790.8 0 0 0 0 0 0 2658370.3 2015673.9 1857314.4 2140868.6 2488997.9 3394937.8 4580078.9 14400919.9 3881028.6 2097913.2 5120697.2 3061997.9 4233384.6 2040513.5 3016900 3366177.9 7565743.3 2207324.1 2715111.8 3736688.5 0 0 1716685.4 5228042.2 3231670.7 3348380 7652754.6 4361792.9 5175690 1457220.4 1347196 4028091.5 1245151.7 1968594.4 3622220.2 672674.7 2413505.6 4270943.1 1392633.1 2581106.2 1663289.8 2997036.8 1722860.9 0 0 0 0 0 0 3161501.5 3074394.7 1519668 1539124.4 2805744 2516164.6 4521358.4 4108983.9 1911314.7 4407363.6 4270999.2 11740483.5 2552134.1 4886588.9 4116929.8 1815606.1 1162410.2 1632034.9 7744396.7 1956506.3 0 1316430.6 3336791.1 9021747.3 1289819.3 3843685.3 1505989.2 1642361 4717811.8 2109096.9 2022417.1 1271925.3 5306888.2 717760.4 0 1459283.6 1251765.3 2843584.2 2943221.7 1845829.7 653951.3 2896349.3 5268893.3 0 0 0 0 0 0 4659907.5 2826302.2 3979171.1 0 0 471033.7 270459.9 3560246.7 2846427.2 2840675.1 4703921.1 161728.8 3739006.6 5597171.5 1948449.4 1269877.1 4572743.5 1751376.3 751120.3 3595473 1631658.7 0 0 3839392.6 11009075 5938764.4 3561659.7 4851665.8 6222326.9 2104974 1586656.5 0 1429467.1 626950.3 2696478.3 1488082.8 4490990.2 1530974.1 2505908.3 956536 2131601.1 1573284.4 2940397.2 3425158.5 0 0 0 0 0 0 3779843.4 1974567.4 2376931.6 3605734.4 6127344.2 3889221.3 5371274.7 8399442.3 2753250.3 3097497.7 4905525.7 3194501.7 2082382.8 3175948.1 4478626.8 2388700.3 1916363.2 2310052.5 3181422.3 5216756 0 0 2847279.1 5617715.8 10863553.7 1798080.8 1430554.3 5143550.2 2530955.7 530081.3 982312.1 431301.5 0 1491725.9 512256 2504652.6 6425090 2182515.8 936755.5 1719042.7 987025.1 0 0 0 0 298.1008_106.3 C19462 Musk xylene M+H Unique NA 298.1008 106.3 2 298.1863_31.1 2910603.6 0 3113791.5 3902979.7 2329822.7 5877624.8 4856568.3 6747912 4160824.9 8600069.1 7999080 3859532.3 4665204 9214470.8 8462300.3 3481110 6766072.3 6617581.5 9961035.9 3126338 5760859.7 2309415.8 10127121 7466043.9 4092518.2 3808934.4 4324824.4 14275325.7 3346461.4 5929111.3 7465076.8 7335360.2 6105357.2 8082210.8 7614749.4 7862044.9 6900928.5 1275593.3 5686764.2 6612826.5 4126642.2 4786728.9 5492561.8 1989068.8 5189030.5 4459859.1 4869188.7 2145860 4181201.4 5156280.6 0 0 3107112.9 5068811 4312933.2 5330021.5 7153195 6542623.2 9766970.8 9103177.7 2146371.2 5105602.3 4687129.2 9517835.1 5876779.4 7444659.7 8056027.9 5339899.9 9343422.8 2423033.6 9188160.3 4828547.5 1623116.1 7791003.1 3815278.7 3555409.7 2793818.2 5649413.5 3292913.3 6022314.5 2039342.1 6116103.6 4094201.9 3398613.6 4816051.5 4396796.1 10657987.9 7311357.4 4355296.9 3301420.5 6041572.1 7871820.2 5090145.8 8710385.7 3546836.1 0 6328346.4 3265961.2 3492502.7 0 0 3106130.8 5745610.3 6361113.5 11211292.9 8556991.9 6941370.9 8038871.6 0 5904507.8 4351022 3050738.3 4077709.5 2026212.7 4653229.4 7214047.9 8019638.6 8121384.9 10243802.2 5545224.8 2418072.4 4038982.5 10854218.8 3785520.3 3689149.6 5819924.4 7219921.8 9220644.6 2726818.8 9225272.6 5405124.1 5401385.2 10065799.2 4814678.9 6835286.1 6389899.5 6151966 951490.7 2395454.9 4852485.9 3558614 5336101.1 1935917.6 5898027.3 5230047.6 3746788.7 4957634.8 4543578.3 0 0 4846661 5214790.3 10846749.4 10418850.5 3423989.5 5046411.7 4472841.5 4899523.2 5270009.8 2082035.5 9288686.3 8623077.7 5971824.3 6147391.3 6179313 5758757.4 5624626.5 6214235.4 4330487.3 1312124.2 4846090.3 6955589.1 5321344.5 6334954.7 5062519.9 14241256.4 4611834.9 4854885.2 6109370.7 8118687.2 6622880.5 3372628.5 4729522.2 7769684.8 3300359.5 3207524.1 9602760.4 9310660.6 6994127.5 4254503.2 4608401.5 4574523.5 8687439.6 3228637.1 10218684.9 4326258.1 4718916.2 3798010.1 0 5665022 3695110.7 1736307.2 4126711.6 14743158.3 4416324.8 6250662.9 6783526.1 7436870.5 3657006.2 9541562.2 5225774.8 5078681.5 6786854.5 6606033.8 7145212.1 2602641.5 3227194.9 6926601.2 6005103 3762578.3 6523304.9 5295845.5 6483591.4 4674835.6 5767299.9 5126344.8 1866192.1 8164801.7 6036403.1 4929349.9 9102789.9 8992098 6397907.3 6250776.9 69894.7 6285446.5 6307690 5211633.4 6052705.1 7694098.8 7469568.5 9340854.7 4535891.3 3066969.4 3449047.4 0 10381693.4 298.1863_31.1 C16147 Glycosyl-44-diaponeurosporenoate M+2H Unique NA 298.1863 31.1 4 298.2459_25.3 2943176.3 2436172.2 2055370.7 1487854.9 5106778.3 17661812.6 7302925.7 8308221.7 11396005.2 26555139.8 6188305.9 7182319.6 2513016.5 1299305.5 4599003.1 4737611.3 3171451.8 6972131.3 8220312.7 7230135.3 11536287.7 6993371.1 7236113.3 3254522.6 6518112.5 508336.4 0 7516522.7 9259811 6437177.9 4110936.7 9133098.4 9079249.2 6284405.1 2072282.6 6425988.1 4097632.2 5633277.9 8992291.2 4256127.6 5404737.9 9610767.9 10491615.9 4151705.5 18055412.4 17000461.1 6819588.7 9922649.3 547559 479337.1 1496484.5 0 1388083.2 0 5826103.3 3130964.8 3909405.9 5423206.5 6311139.7 13498677.2 2521524.1 11113054.5 3958209.5 5807098.1 2440051.2 9377323.7 13454642.8 5289266.3 14247999.7 5798807.9 9432455.8 4679283.9 9209188.7 2589178.2 1240724.8 0 1067523.6 11375221.7 11575332.2 9806127.2 4207297 8040436 4112898.3 4363568.8 11092865 10903916.4 12150920.8 2750689.5 11693810.2 3825873.3 1698398 4829246.1 3165653.2 2569971.6 6055273.8 13550824.2 21480470.3 0 0 0 0 0 0 5259110.2 13185214.3 5911585 6554832.5 4497132.2 11859330.8 12321453.5 5839550 9781119.5 10206825.7 7194892.7 10748259.4 3570388.9 10985528.3 5696481.5 5558450.3 18398154.7 4169083.7 8928575.7 9089815.8 0 7796389.3 4808330.7 6324270.4 5925229.9 5795574.1 5207639.9 2573338.9 17822716 6108477.4 10491283 3345504 6087933.3 2824994.7 0 14148278.2 7558824.9 9749678.5 6231414.7 3931482.4 201015.8 15416680.5 4180231.2 582014.7 209836.9 3834299 0 1625043.5 1497821 7200845.9 1957520.5 6501019.7 4069242.6 5485579.3 6761052.9 6443162.7 6211766.6 8758281.6 9335467.8 4889658 10091601.5 3751613.4 6382196.6 7930051.8 6079456.9 24158360.6 4882246.1 7004063.3 5785150.1 6867403 2938189.8 1368863.5 3186544.7 8420244.6 3856013.8 5873064.2 6085947.3 31161431.8 4140536.7 5118635.3 6343208.7 8704494 6499685.5 5733030.4 6066601.6 2631874.4 7784512.8 5851769.5 4644538.5 10763115.4 7964102.7 8297455.2 4960690.6 1455741.6 3068926.8 0 1651068.3 0 324090.4 8044396.8 24387547.4 9039300.9 6643670.2 7219161.6 5798687.1 4197272 4992840.6 7725387.9 12217009.6 12257276.3 5790856.3 5006923.7 4542165 13200352.5 3836603.7 6113212.1 12057555 8081512.8 7180178.8 461754.4 0 24362388.9 8414908.4 2956277.4 4924827.3 4288627.1 7778909.7 4976740.6 7706374 4639138.3 4324319.9 1207542.9 5554540.4 6442572 6523245.5 4586795.2 10212934.7 3390190.2 9064472.4 5906937.5 304431.7 265561.1 0 4386577.1 298.2459_25.3 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_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2] Multiple NA;NA;InChIKey=HNICUWMFWZBIFP-IRQZEAMPSA-N;InChIKey=NPDSHTNEKLQQIJ-UINYOVNOSA-N;InChIKey=FBUKMFOXMZRGRB-YFHOEESVSA-N;InChIKey=CCPPLLJZDQAOHD-FLIBITNWSA-N;NA 298.2459 25.3 3;3;3;3;3;3;3 298.2742_221.8 1665467.9 1904490.6 472436.4 1372333.7 746976.8 1371553.4 889565.3 1123334.1 818099.7 835442.8 669829.9 880010.1 1278445.2 910344.5 939958.9 794959.5 1486936.1 422594.9 1015916.5 1093460.1 988527.1 2143177.2 802836.6 638384.5 1041812 1201937.3 1022958.6 1062779.2 930067.3 956219.4 1117657.7 485316.3 1044937.9 1167829.5 866784 919150.5 1230342.6 1302764.2 728186.3 580918.1 1182543.4 937558.9 727004.1 1073897.2 1007124.3 1586581.1 1166534.9 1498044.3 1141360.4 778481 1262227.7 1073243.3 1825168.3 1481858 632180.9 743836.3 648721.7 1514255.2 1049534.1 446572.6 1077202.6 1649794.2 1266950.6 622403.7 737453.8 1175571.7 1562325.4 778870.4 1276750.6 926597.7 1553024.7 1054334.5 770735.4 1560554.7 594637.4 1299157.5 904709.7 475115.2 721182.4 1410943.8 778384.8 992497.9 569410.9 866599.7 864422.9 711357.1 857343.5 1253654.3 746954.6 1220314.6 1193317.4 1591142 985478.6 894656.6 525506.6 863668.2 1109487.6 1273154.9 1243088.8 1221475.1 1083731.8 916003.9 1506389.9 375470.3 846336.4 553606.5 847809.5 1204909.7 1169653.9 1133218.5 1123556.9 1174218.1 1263651.4 1180222.5 779748 628980.9 870998 667800.7 1639545.4 796652.9 839720.1 946277.3 1168887 1308501.5 1129050.3 769428.3 1894333.8 934233.6 650552.5 1295830 898269.2 880300 1121038.9 1108750.2 996148.7 1335104.5 960450.3 2041831.6 803834.9 890793.7 1408329.4 1162605.4 1402653.6 890746.3 679169.2 1028177.1 861070.5 822011.5 1720768.5 1165882.1 1185884 1400734.1 573612.4 941206 918726.8 832045 1258661.9 669756.8 1111974.4 770997.8 993057.5 534353 1196560.5 2072286.8 1279604.3 1373328.5 1776021.7 884115.5 887314.4 695944.9 503151 643170.9 989385.1 1160182.7 647494.6 595707.5 587740.6 1032557.1 791747.1 1045839.7 1056234.8 1190102.4 1219893.5 1495451.3 1095624.9 1077487.2 1118669.1 842961.4 703117.7 1596718.2 1175545.6 1272707.4 1287101.8 1468361.9 1315636.8 1412345.9 911923.8 1119601.4 1855168.6 1738656.3 856477.5 1479805.4 1058362.9 1238045.1 1286385.9 791919.8 853001.4 1546159.7 1287436.2 587540.3 1713854.3 813053.7 624748.4 1033343.3 1152560 451544.4 1089689.6 809411.8 1005846 1195843.7 1135666.6 855485.1 918443.1 1430812.5 986950.6 2046137.2 412669.2 1390504.3 1016556.3 1008599.9 512401.3 1222853.2 1143588.6 1130617.6 852004.7 687389.4 1280389.3 745489.7 916215.4 908709.1 1183504 959873.8 880396.3 839197.4 1711427.5 870774.8 1216382.7 298.2742_221.8 - - - - - 298.2742 221.8 4 298.2742_24.2 4104931.3 91755457.1 2866301.3 5992639.3 4747319 1814662.3 3598447 2553357.8 5717603 5795471.4 3621429 3984066.1 3420178.3 3248270.1 3757903.3 3217140.8 5292150.7 7222538.2 3997040.1 8874714.8 7555475.7 4475281.9 3312925.3 4897766.5 3948655.5 5473429.8 9703454 3587248.5 3061669.7 4174835 6760460.8 3813235.9 5547700.8 4253440.9 4813904.1 1958038.6 6457958.7 4774985.7 1905555.2 5745740.2 2421479.3 3222753.9 6146685.9 6044100.7 3662942.5 3469616.9 4793273 2832358.9 8940173.5 3564824.7 115024771.8 92735992.1 7281765.3 2374423.1 3020574 2678385.5 4698772.7 4543160.9 3506131.3 4524013 4327726.2 4872567.7 4724877.8 3352774.8 5031305.5 5706856.9 3820170.6 3779179.2 4405046.5 4769054.9 5844714.3 8098276.9 2811207.8 3830504.5 7340946.9 7032911.9 2448252.2 2206449.3 3640790.6 5410399.4 3707598.7 4070871 4163766.3 3016468.6 3934472.4 3239303.4 2434728.4 2438874.5 3138533.1 2612367.2 3121247.6 2399604.1 3428113.3 3268986.3 2146976.7 3490225.8 7039924 5818108.9 2922135.8 108218552.6 134410508.9 2426874.1 4432587.5 3847959 5548624.2 4164768 5167323.2 4568105.4 5401974.6 6278046.6 4575784.8 3975284.4 5405157.7 3557577.3 6666066.2 3088533.2 4560804.8 5256931.1 5411371.3 4751642.1 3043376.5 5884652.8 9093076 3617632.8 4573060 5473502.1 3102373.7 6325293.2 5031941 4787673 3215182.9 7343742.6 8010955.3 4548433.9 3902077.4 4585247.6 4622548.4 2312071.3 5131888.7 5578341.4 4207818.6 3928710.8 3478516.5 3859029.2 4537788.6 5863367.2 8744440.2 10228323.2 67341829.6 95752733.8 4342941.7 6397564.5 2142567.3 1850754.6 1421850.9 3294981.8 4399770.3 3862077.1 3688211.3 5557324.4 4768661.7 2982577.6 3967486.3 5128015.6 2820107.2 6847330.4 4062165.2 6759836.7 3531154.4 4777034 3731215.1 2980938 3704631.6 7039985.2 7160703.8 3376924.4 7073675.3 3742270.3 5076750.7 3983514.5 2787079.2 5289069.8 3378302 2887796.4 6198013.9 4578828.4 4406265.4 3015548.2 1364108.8 4097803.2 3089219.5 3478124 4114261.5 7817035.3 4737547 3344677.6 7541157.7 9318243.7 110706827.5 99582619.1 4639089.1 5796146.4 3672000.8 4893139.3 4045846.8 3738642.3 4638990.8 3679400.5 7838884.3 4432861.5 3977241.6 4064931.4 4244866.6 3720365.6 4368043.1 2366773.6 6511849.2 4195336.2 2980358 4339133.9 7289556.7 3882412.4 6372353.1 5619852.4 2829386.8 4819931.5 4642895.8 3749083.5 3263894.8 2047084.4 4265590.3 3846593.7 4132877.3 3362989.3 4868249.1 3339580.5 2969659.7 4450814.7 3442526.7 4658319.1 4094959.7 7456327.4 2621703.4 5190743.7 3064967.4 103802933.8 3795781.6 298.2742_24.2 C06121;C10136;C11124 3-Ketosphingosine;Cassine;Spiroxamine;KWG4168 M+H;M+H;M+H Multiple NA;NA;NA 298.2742 24.2 2;2;2 298.3469_23.3 1222431.6 4339120.2 1036086.2 1187518.2 4275746.7 325719.3 0 0 0 0 488830.1 2180014 0 4401383.1 0 0 0 590656.3 0 0 0 34178.2 0 25256.3 760891.3 239685.6 344194.6 0 330429.5 60952.6 0 0 0 0 0 514430.8 0 181330.6 0 0 0 787558.5 0 748397.7 0 198534.5 0 61032.1 1736489.6 128712.9 0 0 706632.1 810877.3 0 487460.8 385511.3 3912597.7 0 0 801046 352001.5 545838.6 1213534.7 32672.6 0 102511.6 38882.5 76160.6 376667.1 370926.9 256994.2 0 364448 330025.3 209136.9 523329 0 0 1250803.1 229166.3 970575.7 1162006.6 0 0 0 0 61794.4 3270396.9 0 0 65838.1 241433.2 0 0 0 3003378.6 307123.5 303475.6 0 0 414109.8 468096.5 0 549479.5 0 272526.5 220961.6 0 0 0 0 0 0 205456.9 501146.9 0 0 723866.1 0 0 0 0 430802.8 526124.8 0 255060.9 0 0 0 0 177267.7 0 0 556516.6 865259.2 377510.5 0 248322.9 7072193.1 1288564.7 570429.5 960524.9 305684.9 282031.5 0 1317277.3 373907.3 0 0 148222.1 189394.8 183648.6 315965.9 161434.8 341944.3 590592.4 109686.2 1625209.3 4400032.7 3430670.2 0 152137.1 433823.9 0 0 786041.8 130825.2 706708.3 183937 348736.9 181128.3 0 257230.6 6065075.6 0 854471 0 0 0 0 636784.5 372662.5 0 0 185722.6 605787.9 0 0 1630570.5 365125.2 295489 0 170882.1 0 0 240929.9 0 0 0 0 2622600.8 0 0 86290 0 299026.5 0 16479.8 0 0 0 0 0 0 1321068.1 1037412.9 0 0 0 0 0 268843.5 293702.5 258709.7 2972958.7 122730.6 0 46864.3 0 0 2099597.2 97637.8 658669.8 0 106170 411971.9 0 176146.3 0 0 0 0 0 496111.8 0 0 298.3469_23.3 - - - - - 298.3469 23.3 4 298.797_57.7 0 5837514.1 3499789 3789746.2 3007464.5 0 9442621.8 2249874.9 501829 8479493.6 10031201.4 0 0 0 4244663.9 654323.7 4862422.6 7869201.3 7035641.6 2766939.6 5085507.8 4336393.1 4087394.6 5045015.9 3270297.2 3774422.9 4123513.1 2839739.7 9993537.5 506730.6 6068350.6 4275207.1 2842149 0 1030240.1 2857953.7 1969399.3 7547366 3099930.1 0 0 4275018.8 4024319.5 8190065.8 8599668.9 0 10860625.8 4436464.9 4046523.1 3828496 5146459.8 7391780.6 4641936.4 4436800.6 0 5639386.9 8010745.9 7809798.3 1986869.9 0 10917178.4 0 10449810.5 2806787.1 6860486.6 0 1515665.6 3666541.8 0 10306668.5 2801817.5 922114.2 2448370.7 0 4598859.9 5144006.1 4703518.5 6174082 4132847.5 7420345.5 7180462.4 641781 2861354.8 2113905 2351285 3826397.8 4147185.8 3667092.1 3113592.6 3613400.1 7629488.7 5422441.5 2207324.8 0 752069.7 1961704.6 2265559.3 4663486.3 4380169.4 5884548.7 6321321.6 4729932.9 4540960.7 0 4277534.5 6884120 4748624.3 4941986.7 5699264.5 3452368.6 0 4613396.4 3049016 4906738.2 2176416.1 4809611.4 2490185.1 5608002.9 2250889.6 5133106 2216514.1 5089235.3 86946 4503320.3 0 2292489.1 2467374.5 7457260.1 6689225.8 3280618.9 2255430.6 223593.8 12301844.6 1813306.4 6746010.2 1408257 3451422.3 0 9299602.4 4882476.6 4755074.9 6188691.6 12381289.7 8473579.8 5342511.7 6783404.3 3936546.5 3891951.6 5859785.7 7406503.6 4857475.2 4816139.5 5939712.6 5209414.3 2399668.9 1767453.6 5537934.4 3129226.3 2609074 3977889.3 1454503.4 1506294 4243004.3 4310214.9 4378015.9 6920286 4034315.6 2981158.3 7327872.9 2433900.2 7640938.6 6229008.8 4786446.7 5125108 5061893.9 3831029.8 1560596.5 4507930.6 2237140.3 1957352.6 1545810.5 10585898.1 3401653.7 3142973.1 2985539.9 8481114.3 4985153.7 3374243.4 4524888.7 2001752.1 14958806.5 9825341.5 1984321.1 2745148.3 1240679.7 3300898.8 5177450.4 5403022.6 6546440.4 6308189.9 4943638.4 5173674.1 7012940.9 12106017.2 10340695.9 9740645.1 3067862.1 5587146.6 1515409.5 8286196.9 2610843 3609668.8 1386178.6 2826789.8 1122977.2 5772728.1 5103702.1 5940653.1 983614.4 5232459.6 4663976.9 7173203.3 4900945.3 4761647.2 4182178.6 3523090.2 5337661.4 4114924.1 3509271.9 809049.1 7157236.1 2443418.6 2227287.8 2148900.4 0 6005656 3168078.3 5615075.7 8779102.2 1095368.3 1257818.4 3645892.3 1926652.6 5569092.9 4923415.8 6159910.8 0 298.797_57.7 - - - - - 298.797 57.7 4 298.9559_18.3 0 122075.8 160859.8 79721.1 45576.2 61341.3 77150.6 69071 73942.6 134917 90566.6 75720.9 82887.4 17534.7 72874.7 159934.6 111222.6 80487 87358.6 61538.2 0 3947 102284.7 44838.4 101414.5 0 212930 56813.9 137609.5 0 0 69938.8 24849.9 96630.4 41193.4 120483.6 94796.3 91789.4 78967.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 65170 47866.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29518.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.9559_18.3 C07695 Sodium nitroprusside dihydrate M+H Unique NA 298.9559 18.3 3 298.9788_61.8 3015106.5 7040432 5225604.9 4911529.7 1972352.2 0 0 3067747.2 0 0 0 2558031.8 0 0 0 0 0 0 0 0 0 0 0 0 0 4589649.7 4638712.4 2293684.5 0 0 0 0 4605811.6 0 0 0 0 0 0 0 0 0 0 0 0 0 2817115.3 0 5063469.6 5772238.1 11123386.6 7684409.6 5176618.5 5669123.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3414493.2 4083890.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1728602.5 0 0 0 0 4466460.4 4410254.1 6496757.6 7223768.2 3203961.2 7032471.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5112982.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2759663.7 5560828.3 1809388.5 7950158.4 4861918.8 6455031.5 0 0 0 0 0 0 2130149.6 0 0 2056953.7 0 0 0 0 0 0 0 0 0 0 0 4627079.7 6470616.9 0 1357259.7 0 0 0 0 0 0 0 0 2002208.8 0 0 0 0 0 0 2181483.5 0 0 0 5766687.7 5431422.3 6604792.5 7927557.5 6952875.2 4646173.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1079509.8 0 0 0 0 0 5110970.9 4846469 0 0 0 0 0 0 0 3180105.6 3970398.2 0 0 0 0 0 0 0 0 0 0 5335443.6 6815267.5 9167632.1 0 298.9788_61.8 C14136 111-Trichloro-22-bis(4-hydroxyphenyl)ethane;HPTE;pp-Hydroxy-DDT M+H-H2O Unique NA 298.9788 61.8 4 299.0201_68.3 0 967129.3 1067306 388009.4 673288.1 0 1448850.1 1202915.9 0 1422338.1 0 1774938.1 619182 1190118.8 0 1479582.6 2586734.6 1659311.5 1665865.2 3892957.9 0 2057668.6 1467713.4 1962648.7 0 1487347.9 1979946.9 0 2100810.7 2415130.1 3010269.7 2528373.3 0 523246.7 2206633 1817339.7 2544311.8 1606643 2094047.7 2335275.2 925103.3 1776432.8 1720277.3 1655153.4 968897.1 2003389.2 2029977.8 1483497.5 1705308.4 1194802.1 2043960.7 1710994 1217627.5 1252075 1106426.6 2051308.5 1125318.6 1835785.8 1137483.5 1773484.9 1624418 1117788.4 1245306.4 701727.1 2435659.5 1561601.9 2767800.9 1096685.2 800454.5 1990007.2 0 1342543.9 1257519.4 1716890.7 1080475.9 2733542.9 1464686.1 1500077.8 2745089.2 1367210.4 3086439.4 1715469.4 2412678.5 1005013.6 1167473 2639202.2 1363260 4037620.4 2271789.6 1394082.7 2032878.1 2238332.6 1321322.7 1115285.4 1722873.2 2872322.9 1519157.4 1004533.6 4294478.9 1661174.1 1949341.2 2933275.7 3037412.2 1786551.7 1646277 1521373 1929509.4 3402989.1 1746940.8 1692323.6 1950061.1 1561150.1 2181930.6 1869636.2 1434237.7 1151106.9 1286936.8 1069256.7 1019240.8 0 2478687.4 1277767 1363697.8 1834343.1 1429890.6 1810180.4 2869337.1 2226948.9 950682.2 1396903.5 1014238.7 1211849.4 1853934.9 1188162.4 1214863.1 1004822.7 0 0 1797023.5 1655548.2 2028817.4 1162892.9 1644517.8 1200218.2 2106403.2 2258120.1 3212798 1649153.9 5244660.4 2310416.5 2207222.4 614647.2 4303142.6 1223368.3 2198639.6 1021914.5 2453574.7 1471457.6 1668671.1 2338300.4 1898524.2 1684578 4268353.8 1173163.9 1554004.7 1479801.3 581835.6 1603205.1 873300.3 2657027.9 1234741.3 1044908.6 892930.4 1276378.8 1124739.4 1033935.9 1487834.2 2548279.3 1531016.8 2046282.6 1962632.3 1921849.6 1510860.3 1838350.3 2557760.2 1512891.1 1251607.4 1118985.3 833831.6 1554926.8 2311285.7 1865690.1 1734330 2368799.9 1356291.4 1386723.5 2192507.3 1830127.4 2414634.3 1760422.9 2322617 1073455.8 1519073 2453065.4 2442103.9 1615869.5 2883937.7 1071463.3 1042946.4 878115.6 2675589.8 2435332.4 1947340.4 2573410.9 1592099.6 2247680.8 3144100.8 1462615.9 1286608.4 1476424.2 1714143.2 2790232.5 1522554.3 1718193.4 1651532.9 1982201 1054118.5 2558508.9 1145330 2140382.4 1658532.3 1907574.6 1335288.3 1457045 0 1602119.7 1308552.3 1449532.7 779512.7 1157885.7 963811.8 2515527.5 1238043.8 1436872.3 4993053.5 1185299.3 1310375.2 299.0201_68.3 C04485;C04606;C15627 5-(4-Acetoxybut-1-ynyl)-22-bithiophene;5-(34-Diacetoxybut-1-ynyl)-22-bithiophene;GW 9662;2-Chloro-5-nitrobenzanilide M+Na;M+H-2H2O;M+Na Multiple InChIKey=KHPAKGUGOFYJNA-UHFFFAOYSA-N;NA;NA 299.0201 68.3 4;4;4 299.0423_65.8 3602876.9 0 2859526.1 2616130.3 3599730.7 0 0 0 0 0 3116498.6 2333054.7 2340567.5 0 3085132.3 0 2965661.5 0 1751016.6 3030945.1 0 2726259.7 2967818.9 2111063 3030392.3 0 0 3105519.2 2805185.4 2338580 0 2804869.3 8547690.6 2744334.3 2811605.4 2809980.6 3270649.8 2986908.3 0 2462153.7 2832098.9 4570020.2 0 3996224.8 3128648.6 3270312 3093890.9 4286950.4 2034201.4 0 3173815.5 3846874.3 0 0 4361044.6 3146746.6 3578643.8 2776555.8 2710131.8 3455223.6 2599116.7 4735282.1 5657051 1422464.3 0 2990459.7 3950600.3 1859095.5 4271278.3 2926500 2901233.5 2925418.5 3727040 3744406.8 0 0 1724065.7 5048334.4 1884100.5 3357325.1 0 2920781.7 3849062.4 2521769.6 2853512.9 3379747.4 3569893.4 2975240.4 2280166.1 5399681.8 1996810.7 2413964.9 2126950.7 2122150 2971242.1 2470375.9 1160353.3 0 0 0 0 0 0 0 3865520.7 3925099.4 4084411.7 0 2615796.7 0 3946225.6 4502688.3 0 1589480.3 5074345.7 1965586.6 2366594.4 1773210.9 5318402.2 3229475.9 3967053.1 2885995.2 2310820.5 0 0 3532573.2 2463944.5 2935271.7 4408969.6 2500324.3 2205888 6105062.5 2225126.9 3488820.2 3460761.6 1686529.3 0 0 3108938.9 3493999.3 3524940.1 2567424.4 3481496.2 3031188.4 2798702.5 3230672.5 1635592.1 0 0 1685022.4 2692601.9 976904.9 0 0 2839306.3 0 3958620.1 3349205.9 5322463.3 3557141.6 2749276.4 2802737.7 3136820.1 2976927.4 3681197.8 3526544.9 3636569.2 2809610 0 4589235.5 2582303 2270851.8 2455137.4 1483911.8 0 2497685.6 3578088.6 1092619.4 0 5737193.1 2000374.2 2793157.2 3159743.3 0 4812482.8 3895348.8 4532653.4 4443294.8 3545786 4256315.1 2946165.6 2048311.4 2504359.9 0 4034515.2 2137565.1 2676902.6 0 0 3550577.9 0 4426465 2845487.1 3697212.7 0 0 5586902.6 2992758.3 2172713.7 4601076.8 3063654.3 3137629 1920396.6 0 2861237.4 2490054.6 1627874.1 4523315.3 3331218 3281063.2 1831777.1 0 1174244.1 3763989.2 1712145.5 2519020.4 3252915.1 3018762.2 4219076.2 0 0 0 2287157 3919191.4 0 1993656.8 0 3312507.8 5571138.4 2617415.8 2526963.9 3013035.5 0 0 0 0 3485224.7 299.0423_65.8 C07995 Magnesium salicylate;Magnesium salicylate anhydrous M+H Unique InChIKey=MQHWFIOJQSCFNM-UHFFFAOYSA-L 299.0423 65.8 3 299.055_115.6 2854792.1 1578395.6 4743149.4 0 17607337.8 8612998.9 4347095.4 4699423.7 5068837.5 5852614.1 2203888 5076900.9 7424485.8 3798468.5 3104152.3 4278670 4404106.6 5923482 1699279.9 5235496.2 5432455.9 9869630.4 5252797.6 4075722.2 7094851.8 3654624.4 2328578.3 3230418.4 12102394.8 1176334.5 4132086.7 7585553.3 2725519.3 3161378.4 4799866.4 0 0 6944049.3 4427238.9 8057964.2 3804731 1553948.4 3588399 5846727.7 13545523.5 21829313.5 14624288.2 2807896.5 0 3292920.2 4886930.9 6455963.6 10858863.4 14547760.2 7303799.6 5902974.6 2483274.1 6115277.9 10048391.4 6722195.8 8957400.7 2584983 14417411.6 6047324.5 9652509.3 9535361.5 4450452.2 9303477.7 14185799.8 6579461.9 991655.2 8592360.1 3913503.8 2799387.7 8176864.3 8248675.2 5649819.1 14186350.4 2289439.8 7584610.1 578591.8 14867855.3 8504645.6 2306020.1 4617691.7 7915444.8 3695249.3 4444486.5 9890531.7 774778.3 3265779.6 0 14216953.3 3102851.1 3636859.7 5360029.5 13741714.8 1600392.1 846847.3 4213743.2 6647476.5 7607842.6 2702959.1 2359043.6 9459617.9 5975175.7 10793739.3 8477448.3 3055517 6405745 8066769.2 5073490.3 8330103 18062333.7 1547595.7 6274511.4 1461838.9 1081909.9 5388078.6 3377859.9 3213716.9 1202603.1 1011100.7 1837557.5 2068784 5794823.7 19811791.3 3345113.9 0 6161627.1 2392198.8 1305085.2 5692596.5 5561081.3 2654532.9 984210.9 3018899 0 4392367.6 5434505.7 9505666.7 6206389.4 6727100.8 1334501.9 6621953.2 5303383.5 9233525.4 8835349.1 17151249.8 5385620 9874644.7 0 7033376.7 0 10831457.7 1525617.7 506847 2835845.6 5789043.4 3222065.7 6173073.8 10690929.1 246432.9 2622138.5 0 8228623 807722.1 4671475.8 0 6384105.8 4314127.8 5027430.7 370002.6 7371220.3 0 313480.6 1083688.6 16541474.7 13470956.7 16530413.8 3225028.7 5945198.6 3827342.2 5390052.2 8973620 7574834.5 8813572.8 4591398.1 11983725.8 2261047.1 12735.2 2145856.5 10256398.5 6893726.1 6296157.7 4214996 4033206.1 2159653.3 6514061.6 3288565.1 1846033.8 2330488.2 10648087.9 8160892.9 2014886.4 15496225.3 10501232.1 8705306.1 10129287.6 989598.8 9103125.7 6801372.5 21980340.3 6792668.2 13196642.5 3956289.1 10367102.5 6974000.5 3845238 8633772.9 5726072.2 2889085.9 4610074 2251068 9990872.7 6233958.5 1725233.8 8669365.4 5586042.3 2839605.2 8615214.8 8064673.3 5060854.9 2125071.7 0 5005566 5914348.6 5476293.2 794630.4 5394294.2 3850628.5 3170364.1 3820880.4 622866 944293.5 1321487.3 762273.1 299.055_115.6 C10202;C10467;C16226;C19587;C19727 Bowdichione;Irilone;27-Dihydroxy-45-methylenedioxyisoflavone;DMI;Aflatoxin P1;AFP1;5-Hydroxypseudobaptigenin;57-Dihydroxy-34-methylenedioxyisoflavone M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=NUGRQNBDTZWXTP-UHFFFAOYSA-N;NA;NA;NA 299.055 115.6 3;3;3;3;3 299.126_235.6 0 632679.2 0 0 1746389.7 581173.9 996215.8 777441.2 178510.2 0 742098.7 1148121.9 1726196.3 125202.8 0 905618 947150.2 1039321.7 1183377.8 693561.8 1091640.6 812253.1 787804.6 1301888.2 0 726156.9 0 1500460.7 898918.8 915540.4 1200516.2 1031333.1 812404.4 1008091.2 1006896.5 1465392.9 617192.1 0 1247932.8 426895.5 1236586.5 1179020.5 619578.1 856251 899880.6 1252424.3 1390562.9 1569912.2 0 0 541589 0 0 0 750539 1039626.4 649721.2 1109079.2 712949.3 348723 1177996.8 604767.2 593627.8 0 0 1115521.8 1123410.1 1081536.3 1462474 1569618.1 1026250.3 0 428455.9 1093388.8 0 0 2117239.1 1137027 809030.6 1282831.2 563507.6 873379.3 648138.1 677647.2 1161084.9 1041329.7 838079.3 1133243.9 1246284.1 0 571322.8 0 0 1545794.7 1245217.2 891326.4 697520.7 938926 0 677833 1332582.8 0 0 0 0 0 345961.2 1451595.2 1281050.7 0 0 1008803.4 0 0 0 1376272.6 1598445.2 238759.9 765891.8 616471.1 0 602655.8 1381804.5 0 0 815686.2 782485 1383766.3 1093200.5 803278.4 1153032.7 1028678.7 0 714029.6 579455.2 0 924316.2 591289 0 611652.9 415844.1 1275074.9 638362.2 1663474 940917.3 1218005.7 0 0 0 469126 0 0 0 0 846264.7 487026 415049.1 565028.2 0 573719.8 0 949718.1 0 1039134.3 835596.1 0 698284.1 1054418.4 0 0 728384.6 700352.7 1127222.3 0 0 0 1801728.1 1577830.8 1530814.2 1365880.6 755373.9 1445952.8 928016.2 0 1210847.5 1372952.7 1602491 0 953846.9 774576.4 1096709.3 816282.1 0 0 0 941099.1 0 0 0 0 0 613755.8 412789.5 956079.1 1181883.3 0 1101887.8 962406.1 761181.6 549340.7 543727.9 0 1075229.3 509706.2 1026832.7 1512792.5 1313982.3 859508.4 333580.9 843081.9 1223203.2 1097743.8 1876855.9 1313168 666277.4 1227511.7 879048.7 1069165.5 0 0 1391983.2 823693.3 531291.3 1396152.4 855731.8 0 1193893.8 1435031.7 399038.7 0 618773.4 1072208.9 1780076.7 0 0 0 921531.1 299.126_235.6 C07332;C18165 Dibenzylsuccinate;Enterolactone M+H;M+H Multiple NA;NA 299.126 235.6 3;3 299.139_26.9 22380740.7 19002686.1 8319312.4 9711307.4 41307981.2 15584432 38163715.1 13419357.9 44912959.5 30126040.7 17787535 46719395.8 22617920.8 45442682.4 106130563.4 9576472.5 22268484.5 44933055.4 13650241.5 9674298.8 13617084.9 28432509.9 29896447.8 13801827.3 25654175.1 9502384.3 9042686.5 12920197.4 31493729 13036599.6 29657484.2 12330957.9 11313119.3 9162219.1 37154859 11174826.7 11936132 21144384.2 26382183 22497457 25164170.4 47163459.9 89373225.5 11963758.1 33166476.1 14667661.8 7432105.5 19195216.7 9135428 0 15755676.2 19260483.8 0 2307923.6 25903488.2 26101141 31689956.7 39413424.2 42692569.9 14712623.6 26460800.8 8385240.9 29353849.8 26866341.9 33435726.1 24824242.9 53327355.2 34120836.9 44833039.1 32035872.5 1422992.4 28873711.4 35072901 45417847.4 7336479.8 4513656.9 27230720.8 47462601.4 20361379.5 4803144.3 7672088.1 8152978.7 1926398 7833000.7 65754587.6 47134308.5 53957374.5 16028475.8 7246623.4 19684167 11586076.7 9722758 13095449.6 35419442.2 9504915.1 14987371.7 25086340.9 5717795.5 4744550.5 10302268 8882014.5 7478777.1 0 41491606.2 9344524.3 13787529.5 69248214 38678305.9 15987655.7 22869599.8 83874492.7 16529492.1 85140521.6 18090512.1 5789447.4 42267376.2 20273558.3 18750667 31771119.9 13476098 51990898.1 16911710.3 11723168.1 5573661 19733949.3 12851651.2 10372473.8 12801989.8 6700173.5 25151084.1 20522674 34169791.6 30875417 15819430.4 18843067 27809072.9 54918387.2 0 18528009.5 13951317.3 19909702.2 38257218 55934619.7 24108461.6 14379515.5 17970049.8 5851947.7 5873438.7 17953508.5 13018577 10808333.5 3212959.7 16283639.8 35132718.1 6172436.6 27366195.3 16009689.3 25688090 11079994.2 29832447.1 65930127.3 30347068.9 7438174.1 21032612.9 58691393.7 34898908 10996779.9 14517122.5 8140969.4 14935695.2 12937419.4 20506346.6 53690757.9 8779089.1 3390705.1 61657587.5 6425916.8 28919864 41263775.6 27188814.5 15878389.3 40608971.9 18607505.3 105919954.3 25071206.6 10820551.5 23949300.4 19785203.3 39821797.5 29401250.7 21730024.5 10780562.7 29551256.7 32641957.7 20791021.4 24907420.8 4519197.2 4351283.4 8693880.6 12294565.4 4308774.7 4496521.9 44982029.3 11077669.6 38060901.7 56410168.3 19156612.9 19495953.1 52224131 4914628.9 6920996.1 8234258.8 52044897.2 59485264.4 6980063.6 31461562.8 48002650.9 46877415.4 18613105.6 48421399.7 18159258.1 24023148.5 5023619.7 2481646.8 8071189.3 20495745.5 17172985.4 11909542.9 18213563.2 34051398.2 57120113 29863253.3 16634872.6 21015064.8 0 23402831.9 36050860.6 13048954.6 3566830.4 8139242.1 22276499.4 69566523.1 18093053.1 7999035.8 360724.4 11064268.6 32813574 299.139_26.9 C09954;C11491;C14613;C14972;C15082;C18215 Nepodin;Musizin;1-(18-Dihydroxy-3-methylnaphthalen-2-yl)ethanone;NOP;2-(2-Naphthalenyloxy)propanoic acid;2-(2-Naphthoxy)propionic acid;Allenolic acid;6-Hydroxy-2-naphthalenepropanoic acid;3-Deoxyestrone;Adopron;Estra-135(10)-trien-17-one;4-(1-Ethyl-2-phenylbutyl)phenol;Bis(4-hydroxyphenyl)methanol M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2Na-H;M+2Na-H;M+2ACN+H Multiple NA;NA;NA;NA;NA;NA 299.139 26.9 4;4;4;4;4;4 299.149_26.2 47095289.6 60810502.8 53694640.1 51345483.5 54223645.1 54656952.7 45730290.4 63399254 71767621.2 86027089.8 40085405.9 57525889.3 66154873.1 68940932.3 59901226.2 74411806.1 74909286.8 89811023.2 63810004.4 123172063.4 114240055.5 76035350.9 61054144.1 54807820 169116320.1 59513523.1 55264729 112824030.1 73018825.4 62798154.5 98830053 61566414.4 62661442.9 93800282.3 63350272.1 74756652.8 123824217.5 79970962.8 54608527.2 93454052.4 40221090.1 55711019.6 76430868 79939627.3 57685646.8 46175144.9 66907521.1 35548842.4 63484328.1 63223934 54803847.7 52003710.6 93254599.1 98123209.8 83379135.3 50064243.8 98745038.7 92079780.8 44920316.4 79121570.8 70353977.4 101803572.6 55458526.7 60508473.7 75731015.1 91431744.1 28926351.4 67283713.2 59667151.8 156325357 99906519 110309296.8 47207310.3 93535106.1 65861370.5 64742345.1 104882280.2 40948789.5 99865614.4 92332446.5 88253130.4 65584324.7 96509166.9 47644289.9 31938827.4 29532751.7 65308895.6 46228831.2 89071734.6 68823108.7 51276304.1 67634146.6 86076192.6 72533520.4 49920100.8 60912813.9 77131713.4 62856985.6 56901669.5 76428516.6 30639846 72113402.8 78863482.7 73150303.9 117990378.7 91701625 91220383.9 66654800.9 92051529.2 134939849.2 54397280.1 87349509.2 91383791.1 95409544.8 77843548.8 54770656.1 50661802.3 70023051.5 90795338.2 61697608.8 41455237.2 67429456.1 46920994.6 47901360.4 71632530.2 72822675.4 101913142.1 82191872.4 55857092.6 57390890.1 46378590.4 74125521.5 61136185.8 88641123.8 83328534 97022087.4 79921738.1 16479577 120373719.4 66689872.4 67201174.4 68985441.2 39750014.9 49944458.2 47110042.5 84664770.4 39866493.9 42110571.8 39961751.2 38759146.4 32427243.8 42734579 55374417.7 62511697.5 59793207.1 78455663.7 64375999.1 125607152.3 42370534.1 83221341.4 55906896.5 52196853.6 67662554 129440664.8 60443288.8 115992001.7 83737613.2 60934066.5 48816980.5 78517841.6 86673899.5 49096026.6 54333331.9 56310718.4 77428127.8 42616278.9 125500092.1 64242052.4 95578687.4 98890344.4 62181022.6 50281671.4 80153366.6 83745943.4 114263722.3 73168906 78982064.7 61359288.1 125468305.1 76131870.8 32416763.4 79299772.2 64661475.8 74598631.5 95357294.4 48344945.3 71402579.9 89393568.1 67421104.2 76803574 67655487.3 61781240.6 51804160.9 69044965.1 68613658.9 54559581 76075850.1 83896227.3 44687871.3 54645117.9 111292189.3 52595423.6 46310665 83047692.6 54506469 61895060.5 61934821.2 70855490.5 103683292.6 95094911.8 106495992.3 57222865.9 27331274.9 29413289.8 60479326.6 70257033.4 62366701.2 42402058.5 104411525.9 73734968.3 152212856.5 97520670.6 66271897 87808273.5 0 91314916.1 32126023.6 84735420.8 87114660.6 70175065.2 45697325 60014349.5 93750210.9 55206465.4 52123343.6 51933915.7 52230064.9 299.149_26.2 C19146;C19956 Sesamex;Neoilludin A M+H;M+H Multiple NA;NA 299.149 26.2 3;3 299.2006_27 0 8651308.6 9232448.7 7754267.4 0 0 0 0 1897730.8 0 46804733 0 0 0 0 0 0 0 18786731.7 0 0 0 0 23067881 0 8806535.9 8221551.3 9373525 0 54112337.4 0 0 42893865.4 0 0 38684256.8 20739764.4 1902099.8 0 0 0 0 0 0 0 0 0 0 8902380.3 8502839.4 11066084.2 13665302.8 12703055 10032158 0 0 0 0 0 0 4200437.7 24436643.2 0 0 0 0 0 0 0 0 26290846.1 0 0 0 18734293.6 17428727.6 0 0 0 0 7022822.8 0 0 0 0 0 0 0 0 0 2225651.5 20660814 0 0 0 0 0 16125716.8 16344810.6 20658797.9 13970171.5 9915862.4 10919627.8 0 640749.4 191636.2 10439042.9 0 0 0 0 0 0 0 35343916.5 188921.5 42889310.4 45642051 0 0 0 48919756.4 712510.1 13671594.8 0 0 0 0 20717162.8 0 0 8019203.6 0 10128954.7 0 11122820.9 0 0 0 6537100.2 0 0 0 1812372 0 0 12093726.5 9269701.2 15996685.9 11032828.9 10682441.2 8657103.6 0 28817740 0 0 0 0 227222.2 0 0 1214699.1 29279567.7 0 53414203.2 0 0 1808050 27845644.6 0 0 4957373.4 0 13389691.4 9347781.5 32247177.8 43466722.1 0 0 0 0 518460.7 0 0 0 0 0 0 0 0 0 0 0 0 1106374.1 0 11348500.7 0 15533629.6 16481213.7 12764385.5 12018605.8 0 7262619 0 0 0 4293806.7 0 21317592.6 0 0 0 0 0 0 0 4723696.8 0 3097398.1 0 0 12278577.7 14512071.8 5822807.2 0 73053442 3820518.5 0 0 0 5152235.6 0 0 0 0 5040227.7 0 32603743.3 0 0 0 0 13203701.8 11244701.6 17288081.2 0 299.2006_27 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-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O Multiple 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 299.2006 27 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 299.2582_25.9 34342594 30568033.2 27626646.5 25291290.3 88895340 257716886 78872617.2 61906562.8 130939712.3 261609768.3 100008604 108587219 36836167.4 37605579.2 93647756.9 56463081.9 36920795.9 122359952.2 113379027.6 83416587.6 116542904 98452474.6 69706244.2 36352692.3 79165708.2 31061012.3 31428728 92431538.5 106604695.7 89323245.5 44580936 62772908 93969378.1 73539387.2 42486592.2 64674249.4 51378376.8 78979371.8 121766809.8 54659849.7 66633725.5 129380454 173151928.4 48835010.5 179558828.7 261116293.1 71675844.2 123787159.5 28393054.6 27979359.1 36861797.5 44890016.7 43496670 43533675 60019117.4 56248819.9 64481822.3 64877056.6 98351579.2 203255243.7 38291105.8 131823840.5 62267750.1 57927819.9 42968459.2 119411991.6 63259755.4 74338438.6 177812821.8 85181623.7 124648803.2 96425790 75502305.7 48679049.5 45308992.4 41907410 44243261.9 86961816.8 196756487.8 94980649.8 74371450.7 69022814.4 73656743.7 53922721.4 54645028.7 52824578.4 61259606.2 49837896.6 182701720.2 60252158 49256994.5 70572972.7 54629803.3 38241664.4 65593998 185280082.8 333332101.2 40740034 36830451 46472092.7 21475443.4 16897295.9 21288813.6 62736916.3 239305648.5 133572339.6 79035461.7 44750114.6 140056508.7 143162991.7 88352339.8 142247725.4 124426293.1 73981335.3 125601477.6 29689967.8 91371614 85523892.3 61271669.2 161343466.5 43107626.3 137181368.7 123173933.2 13311096.3 173315666 51693702 55086283 79640545.1 54290693.9 73647339.7 39921900.2 143223729.2 47566541 172552885.2 61271230.4 58195006.4 43782813.1 0 137819860.7 97032152.6 110699787 60601429.7 48384337.4 10298900.9 150036579.4 66442625.4 30229280.8 28346219.4 65818598.6 47377192.8 48155051.1 33803548.9 107822291.2 31022580.3 42006676.7 49248764.1 79884154.3 95118015.1 87795193.1 92253282.9 116077987.5 69036256.2 74417669.8 141869725.8 43951090.8 115525665.6 58879309.6 76872223.3 290269289.7 72121188.5 105246828.8 64169854.6 106316436.8 52566458.6 36352168.4 40164090.6 139517936.9 59212991 81812641.3 102769319.8 353947172.5 65304478 59715826.8 63015375 77498622.5 65238330.5 53523464.2 66179269.9 38769796.9 79653601.6 52584957.4 55770832.2 163053879.2 75087321.5 83636845.7 81631722.4 41333379.7 35210786.4 49253559.2 37984781.5 32512938 31293115.4 74525017.1 287223678.8 120325244.7 68668968 119830867.4 75885790.2 45766547.4 85766625.6 81749703.2 111618916 197772403.3 53514676 75484795.3 60495315 108189263.4 59402227.2 70803933.7 154843306 89902066.2 111344274.6 28581237 24854608.1 290973306.4 92062853.6 58625208.2 63232997.7 68023026.1 158367843.7 81022679.3 172135401.1 57601862.8 57856431.3 13243099.5 68370322.8 93435533.9 85125056 78575424.8 105901115.7 45594759.4 82843390.7 57477438.8 29327989.8 26377609.1 38405968.5 53131284.9 299.2582_25.9 C00869;C08365;C13791;C19418;C19616 2-Oxooctadecanoic acid;2-Oxostearate;Ricinoleic acid;(9Z)-(12R)-Hydroxyoctadecenoic acid;12-Hydroxy-9-octadecenoic acid;12-Hydroxy-cis-9-octadecenoic acid;(6R7S)-67-Epoxyoctadecanoic acid;6R7S-Epoxy-octadecanoic acid;6R7S-Epoxy-octadecanoate;cis-910-Epoxystearic acid;18-Hydroxyoleate M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=WBHHMMIMDMUBKC-XFXZXTDPNA-N;NA;NA;NA 299.2582 25.9 2;2;2;2;2 299.2777_24.8 0 13990774.1 0 0 0 0 0 0 475179.7 0 0 0 0 501588.2 0 468961.3 0 942162.2 0 888758.3 1855698.7 294330.8 260185.5 372996.5 0 236618.3 0 0 0 412101 613990 0 0 3302919.6 352523.3 0 906090 264748.2 0 330094.1 0 0 0 642394 349567 0 581334 0 0 0 19769591.6 12779951.4 1932757.7 0 0 0 0 0 0 0 0 0 0 0 109526.6 0 0 0 0 0 0 365610.8 0 0 0 1150288.6 0 0 0 0 0 0 0 0 0 39429.9 0 0 0 0 0 0 0 0 0 0 0 541575.7 0 15871579.2 26715686.6 0 693914 0 0 0 1063515.4 0 474607.1 860835.6 675245.5 0 1914921.7 694954.1 0 570829 0 1193226.6 606482.3 0 536017.9 656475.3 1211343.8 574378 0 878600.6 523390.5 530476.1 596836.8 0 1087640.2 0 982697 0 528768.8 0 0 521967.2 0 952689 0 1190759.1 0 0 0 614776.7 0 0 10480529.1 15621000.3 0 0 0 444334.2 0 0 73626.7 0 0 3527873.4 0 0 0 0 0 0 0 582448.2 0 0 0 549809.3 0 0 0 0 0 0 0 0 0 724569.3 0 0 0 0 0 31132.5 0 0 0 0 0 1724934.7 530938.9 0 129992.8 0 15802210.5 14082045.6 0 0 550984.9 0 0 0 0 70625.7 0 0 0 0 0 0 0 0 821715.9 123362.8 51993.5 0 0 0 0 0 0 0 0 0 110381.9 0 0 0 0 0 370430.7 0 0 58265.8 0 0 285271.8 438794.5 347650.5 0 0 15391404.9 0 299.2777_24.8 C06121;C10136;C11124 3-Ketosphingosine;Cassine;Spiroxamine;KWG4168 M_[+2];M_[+2];M_[+2] Multiple NA;NA;NA 299.2777 24.8 2;2;2 299.9022_52.5 3582111.6 4540682 5125490.7 4893899.1 3359858.9 4827646.6 4804028.5 5367183.7 5220149 4492989.9 2390786 3130820 2845551.1 4392352.6 4410097.3 3810403.3 4158294.1 5029844.4 4009474.5 5129763.8 4398497.5 4839354 3839398.5 5384251.7 4977420.2 5221822.3 5293939.5 4508515.2 5861261.3 2333729.2 8925859.8 5315109.5 3649578.8 2900512.3 6140502.2 2908239.7 4415846.7 5104161.8 6525611 4002020.4 3355735 3588999.5 4862533 4158685 3690527.6 5311532.3 4972527.7 4459578.8 5051679.2 5068261.9 4868851.9 4668500.9 5714675.8 5404250.6 3194215.4 3633795.2 4936539.6 5575710.4 3186902 5729046.3 5907165.7 9159700 4599580.2 3273682.8 5887367.6 4455550.4 5269772.3 3917743 3949082 5147633.4 7350069.8 4824236.7 4998663.4 4842723.7 5188216 5169641.2 3149756.2 5780909.8 4556858.3 4621454.4 3998618.2 4436656 3809446.8 3538781.2 4775932.8 4834441.2 5162656.4 3243501.4 6095786.4 3599544 4238753.5 3163829.2 4867289.2 3270317.2 3761133.3 3923777.2 4681163.5 4465543.1 4144674.7 4501217.8 3379715.1 5417214.3 5239182 4384549.2 4490655.5 3539214.2 4797510.3 4136482.2 4397561.1 6350676 5465899.8 4362156.8 6441313.7 5294646.6 3504915.1 3349295.3 3767144.2 3926814.1 3735700.8 4328399.1 4519504.6 6132187.8 4470281.1 4998309.2 3805082.4 4002533.6 2242638.5 4345987.2 2616263.8 5225599.4 3885027.7 4161278.8 5542725.5 5647608.8 3907361.2 3675806 4119203.6 0 4502442.6 3642239.7 4415142 3563734.7 5079594.7 3113194.9 5030029.1 5750135.5 7331378.7 7383348.6 6269211.7 4652969 6881334.4 2416099 4714911.6 2554992.1 5135654.8 3163815.4 4061486.7 3444999.8 3808543.9 3991055.1 4277131.2 5510105 2451114.3 4645398.9 4870003.9 4379006.5 4543056.9 3916294.6 5745573.1 4009325.7 4219448.3 4773739.2 4691649.3 6417901.8 2973244.4 4370435.6 3471502.7 5173104.1 4786032 5804408.4 7595818.7 3710881.7 4015338 5559122.8 6091880.3 5301609.4 4592696.7 4448187 3701737.4 4386999.7 4441173.9 4374364.4 5005135.2 7061585 4356325.6 3938921 6071718 5866076.2 4711069 4928117 5065731.5 4499527.6 5701753.6 4323962.3 5777971 6083736 5601774.9 6056431.9 5421769.7 2412115 4546078 3842646.4 7125224.4 6538649.2 5153114.8 4710169.4 6082664.1 3832531 3164435.9 5246185.5 5053686.3 6663310.8 5381460.3 5115324 5186504.1 5877149.6 3404182 4411887.7 3448963.9 5007090.1 4319579.7 5647935.9 3044024.1 3637348.9 0 3855013.6 4018014.3 4143766 2292038.5 4479007.2 3804424.2 5323642.4 4167323.1 4090215.3 3678027.7 4021724.3 3256392.2 299.9022_52.5 - - - - - 299.9022 52.5 4 299.9698_290.8 0 3452890.7 2261564.2 2142963.9 1098147.4 0 1360016 2168210.4 0 0 0 852621.8 1309227.2 1436518.6 0 0 1407439.3 938940.7 0 1527277 1144627.3 0 1193354 0 1774177.6 1779884.5 1000900 2010693.2 0 0 2272250.4 0 2365244.8 1863593.7 0 846990.6 1111775 0 2011384.4 1627615.5 2298125.3 0 1498334.5 1032565.7 1798603.7 1476578 3020380.2 2614496.3 1517677.8 0 3674043.5 1514873.1 0 0 2498195.9 0 2248264.4 1929984.5 1533264.3 2073944.1 852910.3 693800.2 0 2013537.8 0 0 0 2070394.1 1871827.3 0 1687108.8 2263624.1 1737780.7 1306378.9 0 0 1551034.4 0 998017.9 0 2352589.6 2075707.9 1472051.1 3466749 2678702.6 1484542.7 2454698.6 0 0 2191656.2 1256752.8 2933291.8 2517178.6 2033347.2 0 1570967.3 912507 0 98520.9 2600803.1 1854773 909678.6 1597705.7 1771977 1763171.1 1844094.9 1454122.6 2779454.5 2157329.5 1965298.2 2125560.1 0 2884381.5 2734479.4 1461984.3 1967503.4 0 2336745.4 2820018.5 2283582.7 1922089.7 0 808185.5 0 672930.6 1744519.3 2126450.2 2552286.1 2749969 2337610.7 2174270.9 1209337.6 2277347.9 936304.6 2199849.5 0 1894248.3 3805574.1 0 1297351.3 1386305.1 1991666.2 2089732.4 0 2800980.9 380606.9 928960.5 0 282882.2 1635833.4 2619382.6 4157422 2206685.5 3272192.5 2104083.3 2661272.1 2485394.8 835853.9 2845219.2 1091211.2 1366210.2 313248.2 1638739.4 2265659.8 2348116.5 1636902.1 1952096.6 1340811.9 1894112.9 1894383 0 1908498 1483380.2 0 1782076.5 2128023.7 1797119.7 1953204.7 2187867.3 1564327.9 2739259.1 0 0 0 2694622.7 536613.5 0 2864198 1258559.9 1885915.2 1615960.3 2097447 1670681.2 2865762.6 2317305.5 2137489.5 527486.4 1940147.3 0 0 0 0 3243551.8 1860513.4 2951725.2 1179030.3 1104188.9 0 1733883.1 524732.1 1004245.7 2744973.8 1540946.9 1472904.1 1788714.4 2071687.3 2879482.9 0 2628666.3 1698479.7 2194240.5 2252294.8 988603.4 0 1685543.6 1155645.4 925249 1874216.2 2553552 1269414.7 1516761.5 2000518 1750895.9 999144.2 4261629.6 2374889 2823353.3 1745411.2 2317062.2 1614504.3 1956811 1618901.2 1853429 393741.6 0 1751328.3 2400739.5 299.9698_290.8 C18424;C18946;C19637 Metam-sodium;Carbam;Thioquinox;Coenzyme M disulfide;(S-CoM)2;Coenzyme M;22-Dithiodiethanesulfonic acid 2M+ACN+H;M+ACN+Na;M+NH4 Multiple NA;NA;NA 299.9698 290.8 4;4;4 300.0044_68 15970882.9 15150367.2 17861439.4 17919399.5 16177366.1 23193510 20491290.7 21352143.4 17898405.9 18617922.6 25811499.8 19926082.8 16816823.8 18607221.1 28812048.9 17582141.7 17741206.3 16451710.4 23268539.6 21604267 19330352.1 19358368.1 17480836.7 17340850.1 18704288.2 16834856.7 17787321.8 22462198.8 24963816.6 25304214.5 20599124.9 21148051.3 18469507.6 15972213.7 21835303.7 19498888.9 19777503.2 20037952.3 22773227.4 18387312.6 13939226.9 19600598.5 27223472.4 20545733.8 19837217.3 28320873.1 20106114.7 19376193.9 16520995.3 16400789.1 19045078.1 20964549 17864830.2 18628418.1 16550735 21060371.7 23465161.7 24704131.8 22230963.9 20610839.4 22007533 27632636.2 21978652.3 15099791.5 22947919.9 22765584.8 17365064.6 20395555.7 24756275.4 19851816.2 24590915.6 17405693.8 23431092.2 25191159.3 17791736.3 18724329.1 18728875.7 28820763.9 18834469.7 23744038.1 16180367.5 25505418.8 20844314.8 22150379.1 21688913.1 17972952.4 21024223.7 16612475.4 20944957.9 15615224.1 20236380 13512608.7 17018671.7 21152242 21100050.7 16594430.5 16867021.1 16147629.9 15879966 18518563.9 19330145.4 17938281.7 16711362.6 20972271.8 24409891.6 24151909.8 26673839.8 20110941.4 16311542.5 27274439.3 23505523.7 23422538.5 24126186.5 20618555.2 24122313.5 17636495.3 16446489 17105967.6 17193394.3 21794649.2 15740294.9 21343522.4 21579364.6 16284197.4 23744631.3 16185269.3 22638280.6 21850931.1 20706038.5 22357551.9 18897732.7 15319492.2 23764519.9 22140629.3 17582563.1 15679153.6 23408964.1 0 21547650.6 15924448.2 16049754 17901024.6 18209915.2 17785316.1 15704879.4 18725646.5 21244744.7 21597004.4 23156276.5 17239965.7 18112498.4 12499536.8 14804962.1 17498099.7 18141184.6 15840853.4 21741366.8 14580541.3 12944088.8 16648431.3 19257601.5 18737510.7 16165551.6 20862245.9 17974008.3 21917253.5 21857972.6 25910132.8 25597911.5 26115733.1 21939673 20055835.2 18218060.6 17889928.5 14704198 19918859.1 22030507.2 20385396.7 20375363.6 22798878 28809422.9 20143068.3 26540009.1 22291391.7 22077239.7 23778868.5 20287708.4 19508819.9 21566432.9 18924876.2 20089694.1 23532737.9 18757749.3 21942591.3 19085728.8 19749379.1 19670919.1 18014184.9 19595656.8 19009148.4 17541519.5 16290038.1 24403536.5 23529898.9 21114443.1 24183647.8 20627269.9 31472482.5 23020149 15729164.8 19128166.9 18452117.7 21198271.9 22377626.2 21411139.4 20155036.7 23419282.1 22384433.6 19821630.7 20436526.1 20281036.3 21509851 17976566.3 18757602 27584523.1 25128820.3 21634473.3 21867794.1 25498213.2 19050033.6 21304487.2 16494101.1 21442116.5 24430323.9 0 16926444 18363668.6 22152573.6 15617769 25427929.7 17881425.6 18526040.9 18771054.4 16181074.8 15806455.3 16204137.2 17089094.8 300.0044_68 C11018;C14442 Azinphos-methyl;Azinphos methyl;Fenitrothion;OO-Dimethyl O-(3-methyl-4-nitrophenyl) phosphorothioate;MEP M+H-H2O;M+Na Multiple NA;InChIKey=ZNOLGFHPUIJIMJ-UHFFFAOYSA-N 300.0044 68 4;4 300.0484_115.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1606508.4 0 0 0 1664466.8 0 0 2161757.2 0 0 0 534924.3 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 528054.2 2702821.5 0 0 3674337.6 0 0 4066285.4 601748.2 1565939.5 4189051.3 710580.5 0 2639903.1 0 524287.5 0 0 628731.3 0 681727.5 1381209.2 0 2643261.1 1789863.6 0 428417.1 436183.1 923033.6 513948.3 1394295.9 519282.2 676389.6 0 547547.2 867989.7 0 1371332.3 1598854.6 0 0 0 0 0 0 1539140.8 1527042.5 0 2438364.1 695657.8 723262 1668170.1 2017309.3 0 1253804 1278342.9 0 1236458.4 0 0 711514.1 0 0 0 0 0 616706.1 0 4748576.8 0 0 822340.4 948963.8 0 847227.3 0 711694.2 0 542669.6 0 731985.6 504589.9 1218426 1219828.9 1014178 399953.8 613424.8 747079 0 0 0 0 0 0 789522.7 0 874788.4 0 0 0 0 1306567.4 1153271.1 1234579.1 0 0 0 1434474.5 0 0 0 234114.6 0 2415313.3 0 0 0 0 0 4288731.5 1606874.7 1935077.1 0 349406.6 0 0 2548301.6 0 716648.2 0 4397194.5 1045980.9 490894.2 924228.3 620673.8 850731.1 1330616.7 1662869.8 0 0 0 0 0 0 2782890.7 1088752 703909.2 1225374 4047732.6 1330707.3 4090640.8 0 1102138.3 1201290.3 5423452 1565244 1319990.2 1281937.2 1052562.3 718994.6 807070 649397.2 1262239.7 1191739.6 0 0 1681276.3 1335591.8 0 1005873 553874.7 2160051.5 533726.6 1741916.1 656999.6 0 0 724380.5 873715.4 767476.8 0 597748.3 513181.8 855935 373241.9 0 0 0 0 300.0484_115.9 C01236;C01286;C04442;C05925;C06893;C08249;C14094;C14095;C19688;C20566;C20668 D-Glucono-15-lactone 6-phosphate;6-Phospho-D-glucono-15-lactone;2-Dehydro-3-deoxy-6-phospho-D-galactonate;2-Dehydro-3-deoxy-D-galactonate 6-phosphate;2-Dehydro-3-deoxy-6-phospho-D-gluconate;6-Phospho-2-dehydro-3-deoxy-D-gluconate;2-Keto-3-deoxy-6-phosphogluconate;2-Dehydro-3-deoxy-D-gluconate 6-phosphate;Dihydroneopterin phosphate;2-Amino-4-hydroxy-6-(erythro-123-trihydroxypropyl)dihydropteridine phosphate;78-Dihydroneopterin 3-phosphate;2-Deoxy-5-keto-D-gluconic acid 6-phosphate;6-Phospho-5-dehydro-2-deoxy-D-gluconate;DKHP;Pyrimidine 5-deoxynucleotide;2-Carboxy-2-hydroxy-8-carboxychromene;2-Hydroxy-3-carboxybenzalpyruvate;3-(3-Carboxy-3-oxo-1-propenyl)-2-hydroxy-benzoic acid;2-Imino-3-(7-chloroindol-3-yl)propanoate;7-Chlorodehydrotryptophan;78-Dihydroneopterin 2-phosphate;3-Dehydro-D-glucose 6-phosphate M+ACN+H;M+ACN+H;M+ACN+H;M+H-2H2O;M+ACN+H;M+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+H-2H2O;M+ACN+H Multiple InChIKey=IJOJIVNDFQSGAB-SQOUGZDYSA-N;NA;OVPRPPOVAXRCED-WVZVXSGGSA-N;InChIKey=PLSQMGZYOGSOCE-XINAWCOVSA-N;NA;NA;NA;NA;NA;NA;NA 300.0484 115.9 4;4;4;4;4;4;4;4;4;4;4 300.0664_69 0 0 0 0 695096.3 0 1994000.3 0 1063434 0 787873 1733113.4 0 1785815.9 871515.5 1295767.1 782186.1 1231553.9 529053 765095.4 0 2045363.6 1766206.2 1227150.7 852637.2 583809.5 0 1932178.9 1325476.7 3048313.9 800116.3 0 551666.1 2137278.2 1184961.2 0 0 1271048.1 2250710.1 346771.6 306124.4 275201.8 131595.1 1018740.8 0 0 368899.8 0 0 0 0 0 651224.2 4064618.4 0 0 992493.1 0 1209981 0 0 852905.3 1366393.9 1389338.1 0 0 0 0 822532.8 2210519.3 2992679.6 716787.6 0 758956.2 0 0 0 0 0 0 0 0 970140.9 930535.8 954486.8 0 613478.4 0 0 0 1331796.5 736473.3 775968.5 0 0 1201688.6 0 0 0 0 0 0 0 2187831.4 0 0 632397 0 0 528050.9 1587122.4 0 660907.4 1715537.2 0 2034306.6 0 1219592.5 1761688 0 1390178.7 495366 0 0 0 0 986248.4 1029304.7 0 0 0 572746.5 0 496338.5 0 0 710557.5 0 888793 1374349.9 1076024.9 0 1368205.5 0 450969 2224923.5 0 0 0 0 0 0 1070910.1 1491098.1 1015892 1057013.8 666685.6 1498685.1 0 1007545.8 909638.2 734151.1 870955.7 674894.2 753566 0 702290.9 5325370.9 0 0 1247662.7 1197608.2 1183160.5 0 0 1343588.7 0 1484887.2 831534.1 962569.7 0 0 0 0 1082805.5 0 0 813648.1 1454621 728617.6 0 834448.6 670579.1 0 1078843.1 1345097.8 0 0 0 0 0 0 535462.6 0 2068715.9 1633775.2 1897039.2 0 1777803.9 555509.2 0 1892712.6 525563.1 1271454.6 3418909.9 2172692.4 920066.3 0 700689.6 610349 440548.5 954273.5 0 0 0 0 0 0 1442332.1 1122262.3 761641.3 674738.9 0 0 0 0 626930.1 1212053.4 433048.6 0 1441029.6 0 700626.1 473286.6 0 0 0 300.0664_69 C11326 8-Anilino-1-naphthalene sulfonic acid;1-Anilino-8-naphthalenesulfonate;ANS M+H Unique NA 300.0664 69 3 300.1425_26.6 3988632.1 3925966.6 4975623.5 0 6953028.5 2985707.3 6273963 2234073.9 7032070.8 5204846.1 3498546.1 7847302 4104859.1 7733599.1 20223350.6 2681091.7 3718666.7 6579570.6 4050357.5 3090188.1 2188051.2 4659835.5 5267490.6 3755986.3 3914308.7 1539946.4 0 4186517.9 4484422.4 2836607.2 5087998.8 3149041.2 3763488.3 7022180.8 6349626.9 3144067.8 4253023.1 3676479.6 4060591.8 3958527.9 4785780.7 7876179.7 15635730.2 3430262.9 5304695.1 4233617.2 5978398.4 3232204.6 3154761.4 0 6586999.5 3585656.6 0 14690024.8 2902311.6 4116992.4 3916665.4 4725981.2 5246660.7 3725531.1 3637766.9 4318838.1 3755414.9 2820000.2 4262331.5 3575322.2 6426884.8 3866252.1 5182598.6 4753948.4 0 3465464.1 3880969.3 5249885 0 0 3224092.7 5788819.8 2083846 0 0 1688031.9 0 2386089.5 7013320.7 5734651.7 6773539.1 2116593 11516685.1 2773661.9 12815684.4 4662060.3 1620115.4 4328623.9 9439549.8 3315105.8 4206877.4 0 0 0 0 6139557.2 0 6720483.5 3890867.5 2254690.4 11784664.7 6024536.2 5523720.5 4094949.4 14012186.4 2527544.2 14841668.3 2869633.1 7440136.2 6726715.5 4038413.5 3181090.4 4736027.1 2271921.7 8887314.7 5937947.7 1894451.1 0 4175401.9 3430188.4 0 1720763.1 0 3970066 3142382.9 5531790.1 4769067.7 3644154.8 3457234.6 3559961.3 9345335 0 2436399.3 3685850.3 3090301.4 5941905.4 9462404.7 4110961.1 2756555 3078399.2 0 0 0 0 0 0 3384878.5 5008301.6 10107542.7 3571252.7 2952052.2 3654688.5 4838054.7 4732006.7 10850225.7 4815635.9 2629393.2 3835053.5 9184441.8 4812657.9 4152894.9 2239592.7 2239195 2233124.3 2458599.5 3010072.6 8868314.8 0 0 9377316.5 0 4183101.8 5741053.3 4096914.7 3549451.4 6130688.3 3134705.2 17090984.6 4107058.6 4325204.4 3615341.7 3023640.4 6222833 4129758.3 3496996.3 2855863.6 4879836.1 4161627.1 3347574.6 3544492.9 0 0 12940606.2 0 0 8695130.1 5175592.1 3139196.8 5559101.7 7119798.8 3530008.6 3044174.8 6377531.5 0 2095575.5 2113306.5 5705240.9 8556894.4 3533366.6 4276415.2 6508624.9 6168234.7 2839658.9 6195717.7 2375875.5 3475126.5 0 0 6128984.9 3332295.9 1958747.4 1710606.8 2769275.5 4271003.9 7334270.8 4179790.6 2294675.2 2759634.9 0 2617030 4770276 3007549.3 8147606 14467886.4 3340347 8034507.9 3097118.3 0 0 16333452 5065446.5 300.1425_26.6 C13757 Saxitoxin M+H Unique InChIKey=RPQXVSUAYFXFJA-HGRQIUPRSA-N 300.1425 26.6 3 300.1524_26.4 6859426.4 8730127.2 25083435.4 8361115.4 7893215.1 7980575.3 7163488.9 9318270.9 11852109.4 11962164 5203534.9 8908731.4 9232957.3 9626449.7 7689506.6 9274348 12689714 13623904.4 8470832.4 19313743.3 18004353.2 12345244.2 8800457.5 8203227.5 26238603.1 33111646.5 11690052.9 17286201.5 11319727 9148681.6 15820531.9 8451390 8608317.7 14792622.4 10862689.8 10410445.7 18226118.5 11811046 8971740.9 13372067.1 4483114.3 7893099.5 11783674.4 11298365 7756614.1 5946528.9 9801007.2 4036507.1 14109718.6 8455686.1 7913701.8 6634566.4 16467307.4 10025697.9 13157891.2 6380073.3 16318614.1 15422111.4 6866839.9 12516610.5 10589698.3 17930393.6 9656654.3 10272742.5 12015768.2 14976952.9 2970839.3 10370197.8 9654568.8 28489360 16603396.9 17896223.6 5547860.5 18954708.8 8590969.5 14708288.6 17501356.4 4183330.5 18290414.4 14042418.1 15943683.4 9522039.6 18426728.2 6498276.5 1566125.7 2245983.8 10533608.5 5320353.1 15073953.9 10170378.4 6747625.2 11769598.8 15453535 9751354.3 5327512.7 7240033 12149909.5 9533994.7 14342812.9 10483632.9 5261806.5 10104929.9 12644325 11721414.6 17598231 13248954.5 12979040.9 9853094.4 13306988.7 18353391.4 8057137.4 10451865.3 12927532.9 13368927.1 10111964 7927310.6 6932722.8 9748546.4 12726761.7 8819842.7 7608264.1 9001028.7 6662794.9 41499432.3 9673199.9 9748429.2 14911691.4 12196843 8480680.7 7981387.3 6881145.5 8968410.4 8280367.5 12137075.7 11983588.2 14540404.7 10471142 0 15830775.2 8484068.6 8348210.5 9994108 5903152.8 6729688.8 6456621.8 12661144.7 19777841.4 14211820.1 12383294.1 8267847.5 38667034.6 11965359.3 7377079.1 9573948.4 8718375.1 11465752.5 9724665 19786845.6 5108484.6 11747986.1 7656879.4 7384580 10582284.2 20431313.1 8526057.4 19526148.5 12498636.6 9891213.7 6121131.5 11953554.1 12563586.8 7377169.7 8542386 10608708 12387838 6754369.4 19379778.1 10195706.6 14540621.3 15526111.9 9354197.5 6239603.5 13277863.7 13442098.1 16656727.8 10710541.8 11525923.4 9189123.3 19196261.5 11750410.6 4195338 12211719.6 8577555 11113448.6 15093025.9 7789897.3 7948433.9 9016689.8 7743757.7 9317561.9 39455560.1 10755247.4 7555133.8 9076561 8568408 6926853.2 11841906 11623747.6 8079423.5 7000785.7 17119365.5 9236493.9 10793913.7 11624837.2 8017176 10137723.3 7185966.8 9699169.1 14896001.1 14020567.3 15652021.9 8119345 0 12870045 7960220.6 10066688.7 9774709.4 5829125.2 15937518.8 9997828.3 22351836.8 14010116 8762026.8 13486936.7 0 14464521.5 4909229.7 11230136.3 11535380.1 9559505.2 6954027.6 8349755.7 13132353.6 11493075.8 10874902.4 6469556.4 6574740.2 300.1524_26.4 C00413;C06323;C06413;C07544;C07792;C15084 Streptomycin;Isoquinoline;2-Benzazine;Benzocpyridine;Quinoline;Benzobpyridine;Ergotamine;Naratriptan;23-Diphenyl-3-(2-pyridinyl)acrylonitrile M+H+NH4;2M+ACN+H;2M+ACN+H;M+H+NH4;M+H-2H2O;M+NH4 Multiple InChIKey=UCSJYZPVAKXKNQ-HZYVHMACSA-N;InChIKey=AWJUIBRHMBBTKR-UHFFFAOYSA-N;InChIKey=SMWDFEZZVXVKRB-UHFFFAOYSA-N;InChIKey=XCGSFFUVFURLIX-VFGNJEKYSA-N;InChIKey=AMKVXSZCKVJAGH-UHFFFAOYSA-N;NA 300.1524 26.4 4;4;4;4;4;4 300.1749_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 0 0 0 0 0 5401446.8 0 99417.3 0 0 1235796.7 808340.6 0 2623103 1471148.8 1483007.1 0 1611018.6 2770901.9 3705981.1 2727314 2688296.5 7309062.9 0 3677655.6 0 0 0 1895985.6 0 2978517.4 0 0 0 2078471.3 1433138.8 0 1485622.6 11317065.4 852263.6 0 1302605 1088631.3 1503843 2207279.5 2819683.6 2650747.4 3252656.1 1892509.5 3137739.1 0 3226370.5 2152325.3 2217817.5 0 1000094.1 0 759018.5 3763833.5 896742.3 1432601.8 4432672.8 669258.3 2560343.2 3908926.6 4498556.8 2773319 2951761 3174572.4 1354744 5155381.6 940660.6 3810385.5 4463620.4 0 1896621.7 1520652.3 0 4449935.1 2015021.7 2235058.6 4823134 1664245.5 898082.7 1984796.4 1137651.8 2620187 722875.6 2313636.7 3675670.9 1152886.3 5558994 1410370.8 1186795.6 3826486.3 6704721 1555548.2 1636124.9 2129407.5 2842481.4 0 1095018.3 2865097.8 4452403.8 3679158.9 3310928.8 2275711.9 3094291.1 2253592.6 3196205.7 1475876.6 0 773760.5 3144743 1850545.8 11897682.2 3949176.1 1286614.3 3102564 2960878.9 2185831 1456951.6 2919853.2 0 3411444.4 0 2140684 3661224.8 653147.7 0 1392893.7 1217236.3 1964174.5 2838487.5 0 3593705.1 4271236.9 0 4847613.8 0 0 551066 1259315.8 1796440.3 2146915.8 1773204.6 2413963.4 2860426.1 0 2584338 1057024.3 3376560.4 0 2257941 1525687.8 928668.1 0 0 2400604.9 1896663.6 0 3091161.5 1565875.9 1702963.8 11372849.4 4691327.4 5283780.5 3928829.3 1503563.3 0 2530018.1 0 1828111.3 1550650.2 3743273.3 4079631 3549912.4 391806.9 1396861.2 2579766 356013.5 4522538.5 0 478344.2 4281882.5 2607961.7 0 3510682.7 536425.2 1937856.2 4498201.1 3235212.2 2294513.4 4240649.7 0 6416984.9 2066732.7 1138553 1310352.7 6566235.6 6321343.5 2086546.6 1511774.6 1916002 1318198.6 1348464.3 1723147.6 1863281.8 0 7519497.8 308054.8 3878831 292708.1 949994.6 1158192.2 3918053 2986180.1 4085942.1 1861505.1 4404150.6 3492508.6 300.1749_43.6 C06824;C07107;C10157;C16659 Amitriptyline;Maprotiline;Lobelanine;2-Ethylidene-15-dimethyl-33-diphenylpyrrolidine;EDDP M+Na;M+Na;M+H-2H2O;M+Na Multiple InChIKey=KRMDCWKBEZIMAB-UHFFFAOYSA-N;InChIKey=QSLMDECMDJKHMQ-UHFFFAOYSA-N;NA;InChIKey=AJRJPORIQGYFMT-PVOVUMCXSA-N 300.1749 43.6 4;4;4;4 300.2004_26.1 16240483.3 49445720.9 21785677 14870852.6 18248905 39158725.9 29439175.6 20853873.9 32160251.8 67526408.2 39324403.7 35453878.6 28432759.4 17227893.1 30230929.5 21368913 20953652.8 23886432.7 31290388.2 27443636.4 38875562.1 69217451.6 26842647 30856767.6 22259318.3 17586063.2 16677933.3 22001731.4 62237833.4 40195604.6 28609337.4 23684984 37670875.7 36889976.2 20951301.6 32692299.3 34850218.9 22875780.2 10525514.5 50882238.8 23168915.5 41255093.9 31610137.2 25550503.7 58223628.2 49475931.8 23872357.9 12484385 15493725.2 11380097.5 54089888.2 49560557.6 15680501.5 16644986.8 39413437.6 26570418.5 27802954.3 40545143.1 31446027 14215768.4 14392717.4 28859633.9 25450627.1 41074426.5 15275267.5 38549651.1 18148738.3 37299829.4 36231127.7 75365226.9 22440899.7 40713620.9 41729385.8 44875633.1 20754080.1 16765631.1 24254428.1 45602423.9 21847252.9 34279446.1 30845497.1 33235907.9 17370844.6 18732266.6 45210485.2 18177266.3 45285340.1 15969184.6 18651194.5 54938437.1 13211385.7 30746161 17571297.4 38213265.5 19506574.1 21670524.9 26944887.7 13180259.9 20161826.1 61751788.5 45448404 8558968.4 9277325 23169358.8 44278512.4 37056573.7 49490490.7 18027636.1 48600392.2 39274559.1 38791530.3 13113315 44934919.1 19249517.9 41727351.9 32926716.6 37667438.3 32082201.1 19416375.3 53099092.6 6683137 47388117 27113359.1 12763781.1 35913154 39239156.7 15116455.1 20101371.5 29027004.7 36926330.6 21911138.6 45344742.8 27997509.7 19796668.5 26797170.5 34353129.6 37887803.7 14634062.8 49640748.3 51088578.5 27252974.6 42169651.8 18047925.3 13374470.9 31835939.2 32818742.7 12801139.9 14148254.9 61219083.6 37139340.7 22688230.9 6059441.3 20474184.1 18131892.2 38792988.2 27368263.9 25543429.9 17272162.9 14903378.9 21154197.8 23509536.6 26846201.7 19578464.3 51249387 39608693.6 56253161.4 51378849 49003230.7 23803973.3 22820861.7 45223292.1 39146019.2 17831091.6 13715820.5 7311948 29390376 25650892.1 19677539.7 56372822.4 28802682.9 21759679.3 43950420.5 48996014.6 32781864.3 35001438.7 31869458.6 53414345.2 32802874 41626739.5 33640480.3 20357350.8 27498463.6 30404792 37768960.4 49336389.5 26955517.9 12384118.5 13026192.1 71172600.8 65097432.8 11040354.9 12751974.6 41061919.6 26648826.2 35680715.3 48944958.3 34260412.1 25708279.3 40347107.2 20529208 34723972.6 33099385.4 47537628.2 16200646.1 35174043.5 41505610.3 55146946.8 36999965.5 23052045.2 37977188 40961371.6 35415070.7 10115081.5 12003058.2 23572195.3 25405579 46244987.9 33749167.5 24720038 19127198 41523300.2 18921385.4 31993020.4 24114692.8 7168030.8 47542562.9 30989010.1 27538940.3 34325376.5 32791433 7393649.1 27673155.2 36347700.5 14270017.3 12682192.5 67898721.5 15142299.4 300.2004_26.1 C05341;C15699;C20760 beta-Alanyl-L-lysine;gamma-L-Glutamylputrescine;20-Oxo-5-O-beta-mycaminosyltylactone;23-Deoxy-5-O-beta-mycaminosyltylonolide M+2ACN+H;M+2ACN+H;M+H+NH4 Multiple InChIKey=PLDCWKCPEXNWJH-JLDDOWRYNA-N;InChIKey=WKGTVHGVLRCTCF-ZETCQYMHSA-N;NA 300.2004 26.1 4;4;4 300.2171_23.3 9169185.5 5297763.6 2184663.9 1901548.9 10633472.4 22080562.3 20251395.9 12787031.5 9359542.8 15799315 13978165.1 19142707.9 3322119.5 12065252.3 12002365.2 16061510.8 2341506.7 16939468.2 17573926.3 12858808.8 5694592.9 24587517.3 22392110.6 1265607.1 8793249.8 5237860.5 5789905.3 16066036.7 32615765.5 15375438.6 4517542.5 14920529.8 27034808.1 1211355.8 20229432.6 20849859 17627859.4 11555379.1 4010713 2741362.6 3750954.8 24131571.5 18290678.5 6050429.1 6774877.1 28969309.8 17750438.6 3876726.8 2849079.8 3684930.2 7868481.9 13553976.8 5104706 1398205.8 17026988.1 25258995.9 904051.4 13480688.7 26064875.3 23101870 17852941.9 17129925.2 25752623.2 12329931.1 21509144.4 17451843.2 7605845.1 11458196.7 22323847.6 8586523.6 9381813.1 11703412.7 15985984 15574126.8 2785914.2 141275.8 3721585.5 16477752.7 8246324.4 12475918.8 0 8502298.1 10865588.2 3793532.6 25450304.9 6727907.5 28593919.8 5851237.1 24007522.6 4640635 12600433.2 125664.2 10738817 9509466 7532718 9383251.6 15602706.9 2026119.5 4717384.1 8136735.8 8121335.7 1480837.9 2778900.1 10607481.1 7472852.1 2844374.6 13960341.2 27429786.1 4209323 17705957.2 14782789.4 11140192.3 17106305.5 6674143.7 8346868.8 12845906 16283327.3 5091603.6 31131532.2 19173227.9 33966346.6 17316142.4 9765127.2 4526474.5 6381304.9 13273690.9 6537086 3653421 2006570 17997031.5 11654947.9 20375952.5 20312164.2 21815551.1 12732072 18702561.5 7026797.2 3742258.5 17426731.3 8334966.3 17620495.6 17666688.8 33123374.6 9037479 15244376.9 7668981.4 2367520.2 675056.5 8902917.7 6178535.8 6221743.2 4895306.4 12457634.4 2866624.5 20715896.1 18914802.3 12205566.1 14433963.5 15217118.3 14572246.3 18010454 26460501.2 2472936.9 5269073.8 16426389.3 44138766.6 21612882.1 15911267.5 16990572.2 10589375.2 2320697.7 13118852.5 16521116.5 5027554.3 4076529.4 2966903.1 5376308.2 9204823.7 16841279.9 21783591.1 20701014.6 22460775.9 16909829.6 2080238.9 5736267.5 11429395.5 13168574 2080885.4 11558066.6 17264481.2 26485209 10708686.1 11876392.3 10191795 17277663.1 20543148.9 3169459.1 2346867 3530583.8 5817728.5 3338588.8 725157.1 10591061.9 36559256.8 13825708.1 9809534.6 7420524.6 10603910.8 19805015.4 11831492.5 12373303.7 19746520.3 29317685.9 10539132.3 16286870 9590669.3 16976523.3 9051991.7 2271370.8 18416440.9 2606271.8 6349385.2 462760.2 625991.3 29815223.4 19037651 3177477.8 14391848.8 12807019.1 18761430.2 5301881.6 18813248.8 10596755.5 16012578.3 11591854 7962957.9 17303465.1 16932848.1 19215099.3 13921197.5 15956046.5 21792924.8 3860492.2 248438.3 2298717.5 7366440.8 16467533.9 300.2171_23.3 C16508 12-trans-Hydroxy juvenile hormone III M+NH4 Unique NA 300.2171 23.3 4 300.2614_24.7 6006015.8 3927284.5 917465.2 4382312.8 15726571.7 49077124.2 13955881.5 10057746.2 24990454.8 48758272.6 17140740.2 20354654.4 5659225.2 6416991.8 16701634.6 9659142.8 6015063 23543414.7 20419265.6 14132671.1 20159179.1 17538972.6 11898414.9 5777876 14140427.6 3797464.1 2573083.9 17459058.2 19016950.5 16372247.8 7398329.9 10796162.2 17125894.3 12805002.4 7093286.9 10302602.7 8150185.1 12264684.3 22284324.2 8870811.5 12180021.9 24120657.7 31008209.9 8066953.4 33861765.8 47803597.6 13245382.4 22575297.2 1340976.9 1692785.5 3526537 6049180.7 5657382.3 3553616.3 9774046.3 10426765.3 13822022.4 10934896.5 17707388.8 38294091.4 5957288.2 25492555.5 10911241.3 9893133.1 6686882.2 21778809.7 11469262.1 13593843.6 33168936.4 15021112.7 23762003.6 17684123.8 12850498 7869183.8 4983174.3 2793289.6 7480646.7 16176089.6 36889753.3 17316374.7 11888756.1 11875991.9 13252105.6 8962744 8543813.1 9741655.5 10131505.2 8507062.1 32900242.9 10846482 7691436.8 12080466.8 8842674.2 6104137.7 11943542.6 35938113.2 60972566.6 5858704.3 3664404.8 4845592 346211 1869874.5 0 10341078.7 45691408.7 24459448.2 13879486.6 6836554.2 26020299.8 26328514.6 16647590.5 25213231.4 23239328.7 14777241.5 23365922.4 4560158.1 16719767 13478076.3 12222538.9 29968370.7 6850191.1 24318343.9 21565316.8 534714.2 28985529.5 7708329.6 10219664.1 13855232 8542565.3 13945195 6914752.2 24540213.9 7286684.7 32847278 11432323.1 10178800 7927324.9 0 25298386.5 19641651.9 19530985.9 10065715.4 9134706.4 1768680.5 28363091.2 11616529.3 747035.2 2759379.7 6841751 6668676.3 6767929.8 4864099.7 20021098.5 4898545.2 6163916.6 8552548.7 13710583.7 17737517.8 16201785 16259997 21007503.7 12948942.5 12974898.2 26137742.2 7726205.2 21273472.7 10027885.1 14168853.8 54448771.6 11964681 18960691.3 11883557.8 19297662.7 6071390.3 1971958.9 6093061 24914241 9254931.6 15278856 18968756.9 66514134.2 10943050 10390387.8 10642033 12647601.9 10850055 9667466.9 13071191.2 5324205.8 14249259.8 8930953.6 9387319.2 30337274.6 12360093.2 14364915.8 15636247.7 7129662.3 2245783.7 5627734.3 5664967.6 5666593.5 4038846 13303077.3 53728781.9 21987352.9 11810428.6 20927257.4 13155881.5 7218841 15648005.4 13841817.1 20564697.1 37229177.6 9201596.5 13352320.5 11238642.4 17911788.1 10580572.8 12040841.3 29502905.2 15682584.1 21099677.1 1073617.9 2874121.4 54464927.7 16403473.1 9301428.1 10750408.1 12685005.8 29571995.4 13820565.8 32734205.4 8955927.7 9719618 1863278.7 11902355.6 17093866.4 14450317.7 13999568.7 19859267.3 6989614.1 13733839.8 9578833.7 2501199.6 1418761.2 4353505.7 8672234.3 300.2614_24.7 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_[+2];M_[+2];M_[+2];M_[+2];M_[+2] Multiple NA;InChIKey=WBHHMMIMDMUBKC-XFXZXTDPNA-N;NA;NA;NA 300.2614 24.7 2;2;2;2;2 300.2899_24.9 20188511 99098311.2 32478822.1 31940479.8 18286856.4 9047597.2 10325061 8893976 20290511.3 20446941.5 15192510 14784829.9 13414103.2 8083029.1 13471053.7 10254647.8 13778952.9 24984947 15253495.4 22978658.9 14565144.7 13485881.8 9126940.5 13755784.9 15978315.1 35493864.9 34175811.3 8745745.2 13692318.4 14704762.2 19520644.4 10111973.6 18417898.1 8930386.7 10360903 10571504.4 19154243.5 13409164.7 11607128.4 22433347.3 6784045 18071953.6 16971952 16320409.5 15161682 12036369.9 14753526.2 12346306.2 30144508.7 27638931.3 119982046.2 102737544.9 36229851.9 36346507.5 12260549.6 9789562.5 13764232.6 14246924.9 10024150 12485041.9 15613900.7 15592131.9 10749114.6 14253771.6 15522769.3 15947199.3 9059552.2 9180182.3 13214009.5 14605141 17322097.4 18534086.3 11371940.6 13615878.9 34928414.7 36740758.4 9560192.3 11605596.3 14968149.8 17099847.7 9577376.5 13396103.7 14887317 12702192.2 11565080.1 8053109.6 14038425.2 12329039.9 11766125.6 11698451.9 11104140.1 12421078.8 13579956.8 10309363.1 11319630.4 15006674.9 17377635.5 33377840.3 31864039.8 109110518.9 99818843 28891625.4 28093939.5 6798319.1 12100369.4 7650482.3 22148013.8 23004455.8 15203856.8 17042418.3 13219136.4 10782219.3 20265845.3 9445743.8 21079945.3 8961949.5 13531787.5 17465813.3 25056401.9 12001010.5 7168627.8 23604272.7 31015556.3 27780590.8 13430171.5 23710184 9384966.1 19714084.7 12546276.9 13530101.9 10980868.8 22144796.5 23642853.1 16515554.7 13730527.8 10997931.6 14540286.8 3227151.8 14917889.9 15272153.3 10010519.1 15398787.4 8622086.4 7282198 13469499.2 19837201.6 38325142.8 38501935.8 112836740.4 103090950.2 29476004.6 33151923.2 9195446.6 7480291 6671395.2 10073624.3 11475385.9 14425447.9 13058947 14498321.4 13501741.3 15251498.2 12048506.2 16036356.5 17381053 16765143.9 10283842.3 15988844 10234580.9 11650840.2 13072266.2 10226181.9 10392949.1 31711812.7 31863094.9 13018333.7 21717422.4 10800195.9 17024398 12805892.6 13860966.5 12209241.7 12349636.5 16103642.6 23641637.6 15833371.5 15388142.4 14353900.6 12155360.1 16138588.7 11410483.3 12323414 20043680.7 31132768.7 16078457.1 11257726.1 38311103.8 27415711.6 113775549.7 109076703.2 30620143 30887676.6 19576843.4 12639465.6 8017685.2 16883934.1 13637418.7 11789178 20254020.7 9269521 10618522.7 12589639 19086054.2 12134529.1 11042353 9958546.2 23962343.6 15681814.1 10123612.8 10388947.6 27932020.5 15954693.2 28722106.1 27199205.6 10513207 14511979.3 13443255 10578819.8 10347434.8 17448169.2 20458221.7 23834520.9 9471161 9223043.9 5858672.1 13399008.1 8840980.9 15753314.6 12503063.6 13101317.6 10566805.7 21638094.2 17152176 31178520.7 29823980.1 104137728.5 26386504.3 300.2899_24.9 C00319;C02934;C16512 Sphingosine;Sphingenine;Sphingoid;Sphing-4-enine;3-Dehydrosphinganine;3-Dehydro-D-sphinganine;Palmitoylethanolamide;Palmidrol M+H;M+H;M+H Multiple InChIKey=WWUZIQQURGPMPG-CCEZHUSRSA-N;InChIKey=KBUNOSOGGAARKZ-KRWDZBQOSA-N;InChIKey=HXYVTAGFYLMHSO-UHFFFAOYSA-N 300.2899 24.9 2;2;2 300.7947_57.9 0 2491979.9 7335992.3 1447669.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1389948.9 1121727.1 0 0 0 3489293.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1322286.9 1172051.1 2059249.9 3023356.9 1617636 1360704.2 0 0 0 0 0 0 0 0 5528306.2 0 0 0 0 0 0 0 0 0 0 0 1543780.4 1556404.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3944095.1 0 0 0 0 1232416.2 2816083.9 2419159 2332825.8 1593811.4 1561619.8 0 0 0 0 4618113.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1607163.8 0 0 6640700.9 0 0 0 0 641008.2 0 0 17626.1 0 0 0 0 0 0 0 0 0 0 0 1372632.9 1520862.7 2225310.1 2656273 2165576.6 2314869.9 0 773510.2 0 0 0 0 1190663.6 0 574524.9 0 0 2250535.1 0 0 0 591799.6 0 0 0 0 0 3185655.5 1588824.6 0 0 0 616353.6 0 0 0 0 0 0 9614393.9 0 0 0 0 0 0 1639379.9 0 0 0 1812942.5 1723840.7 2321593.8 2119593.4 1351134.1 1322346.8 6854604.5 0 0 0 0 0 0 0 0 0 1251352.1 0 0 0 0 0 0 0 0 0 1505348.7 1309214.6 0 0 0 5595131.1 0 0 0 538519.7 0 0 0 0 0 0 0 0 0 0 0 4203088.4 1233361.4 2614357.4 0 300.7947_57.9 - - - - - 300.7947 57.9 4 300.8842_58.5 7427677 3136118.7 4995290.7 1738635.1 5911131.2 4689413.7 4532424.1 5164555.9 5851800.5 6425296 4319670.9 4445791.1 3793901.2 4834896.8 4937221.3 721403.7 4598273 3141770.9 3779567.3 5331711.7 3260345 3825009.9 2803566.6 3338216.7 5210109.5 3509135.1 1144732.1 5930753.7 4177625.4 1956931.2 2781089.6 4021060.9 4026805.4 4440979.4 4124771.6 3396748.3 2898695 3992410 3429247.5 4825982.8 3146289.2 5063003.6 4138659 5551826.5 4182367.6 3347805.4 4279444.3 4087863.9 6534733 3631402.9 1940179 3026630.1 4924371.4 2137625.8 4996621.3 3672572.6 4220663.6 6118239.3 3296170.8 5812875.7 4240609.2 5525710.8 4967744.3 5635507.2 3363181.7 4205426 2438702.9 1695682.3 5701383.7 4844598.3 3366809.2 2922081.3 4836103.3 3956684.4 2015510.6 3463534.9 5179808.4 3632323.4 2962136.1 4148536.2 3326334.9 2792304.4 5683019.9 5132681.5 4720971.1 2860213.9 5688830.3 2581086.6 3336613.8 4774687.9 4525648.4 6056000.9 1327146 5523019.3 4738903.1 5134291.2 4879703 2287452.3 2669689.6 2350044.1 3252520.8 3186725.9 3242444.4 4399752.4 4224933.4 3367595.8 3560466.6 3256616.3 3525571.9 4237953.6 3704564.9 4501051.2 3659540.9 3968735.4 3317577.7 5828280 3377036.4 4754427.2 2899530.4 3244687.6 3475333.9 4180756.2 4923532.3 3092293.3 3014850.7 1722203.9 5889951.2 4536963.1 4118579.4 5569934.5 6082502.1 2832420.2 3033179 4378741.5 2803789.2 4436679.6 3378532.1 10883797.4 4979103.4 3416779.3 5236057.4 3255569.2 3542064 4834580.6 3517565.5 3839828.5 2901321.3 3107065.2 3289910.7 4699127.9 4645437 6162466.2 3533996.2 5267779.2 4512017.8 2503632.5 1848327.3 5030181.1 2385187.3 2684403.6 4063546.2 5755894.5 5418125.8 4578217.1 5218157.5 6285338.7 4252282.9 1731881.4 4331844.2 4330025.9 4927759.2 1791144.3 4310840.1 4767284 4845382.4 5225719.9 3238837.6 5371412.5 1864409.6 4781103.1 3164928.4 3507103.4 3133364.8 3760418.1 4661529.7 2183145 4421993.2 2061599.9 5162873.9 5076196 3488180 2985626.4 7203736.9 5056587.4 2053931.5 1796331.9 3344631.4 2555745.2 5487576.9 3516947.5 3413029.2 3865565.6 3688629.8 3225201.2 6643299.8 4318576 3810010 4147118.9 7750017.6 3537367.4 5089667.6 6077593.3 2989429 5118813 5238127.5 2526283.2 4145017.8 5139514.7 4713574.8 3255640.5 3414295.6 5762183.1 3747905.9 3376856 2969825.8 6770064.3 1326884.9 3335191.7 4017895.6 1716430.2 3971215 2943040.5 1596897.9 2780910.6 0 2910214.8 3350025.8 3233584.1 5061969.5 5149447.1 3237820.5 2718910.8 5702419.4 4325058.3 3821665.2 4116562.1 5090337.1 300.8842_58.5 - - - - - 300.8842 58.5 4 300.9159_19.8 0 0 0 598336.3 0 0 83911.9 0 78085.2 53933.4 63994.4 63895.1 54959.4 75512.1 83063.9 56653.8 76732.5 77744.1 84188.9 87193.2 0 48159.4 77578.3 74975.9 0 0 0 0 62199.5 0 87879.7 76917.2 1206790.6 94032.8 0 0 80105.2 84837.6 94777.9 58472.7 69066.8 71142.8 73612.9 85592.9 68827.9 75324.4 78215.9 57839.8 519261.2 292846.8 2788129.4 0 0 0 114808.6 85196.5 52907.8 85367.3 77024 640921.1 74517.9 71754.3 0 80808.3 81775.1 67523.9 80355.3 0 68753.2 80830.2 104958.8 53235.7 71017 94867.5 0 2993040.5 74726.8 51013.1 1179573.3 83642.7 68959.2 74386.4 50179.8 90713.8 81956.2 66060.7 91911 80914.8 69839.5 94728.6 91387.4 74029.8 0 117073.4 75475.7 61085.8 70586.9 0 219907.3 0 95228.5 0 0 0 217287.3 243994.8 90315.3 216684.5 140568 83810.3 224138.3 181682.1 176600.2 152657.9 352343.5 174316.4 205381.3 134537.8 150112.4 221779.7 166386.6 127183.7 135597 142890.8 104381.7 166938.2 251962 188226.1 206310.6 156024.2 77831.2 69289.1 177008.9 118664 0 0 169217 246948.2 215212.4 225023.1 123240.8 392859.9 181809.2 201413.9 125802.1 172722.9 0 0 0 0 0 0 0 85854.7 0 129265 101890.1 61808.7 106389.3 190342.4 235984.1 130791.2 94607.9 90588.7 32070.4 52683.4 135476.5 39912.4 134452.2 80821.4 69079 91150.2 2570.3 0 0 0 162016.1 119864.2 99779.5 2254.2 0 193898.1 0 189133.7 107443.1 66357 1459846.1 0 1370239 0 49270.4 120243.3 108818.7 116780.3 164529.9 0 0 0 0 0 0 0 126901.8 0 0 48892.8 0 178203.3 164157.8 248202.8 103883.8 158637.8 0 172298.3 107027.1 93193.2 152150.2 178902.5 129147.4 148107.5 143140.4 99132.2 0 0 184012.5 113180.2 690024.5 204796.7 146076.4 168060.6 155935 177743.7 129338.3 135398.5 576405.2 105884.4 460899 233709.1 136703.6 78425.6 169615 236861.3 143908.7 0 0 80005.5 0 300.9159_19.8 - - - - - 300.9159 19.8 4 300.9631_117.9 3766744.4 6919831.8 6505223.2 5964720 2950149.7 3325986.6 3454782.9 4748347.7 3770602.1 3691423.2 4237112.3 3200664.3 3081386.1 3619559.7 3673730.3 3792597.4 3034816.1 3617953.5 2986683.8 2592217.1 3455918.1 3136616 2529619.9 3061567.3 2685785.8 6670591 5640124.4 2686969.6 4085022.2 2394837.8 4127731 2872029.8 3180917.9 3111310.9 3379555.2 3060609.8 3783923.1 3611654.8 2101247.8 1814423.2 2045738 2121584.4 2467434.3 1376468.9 3353835.8 3245380.6 2422720.3 3562793.7 3436178.4 4865716.5 9697369.5 8808708.4 4626579.3 3576065.6 2197807.4 2459958.3 2622751.6 4275355.4 3276223.6 3454267.7 1965920.9 2019334.2 2090184.1 4877334.3 3265497.8 2610730.1 2779678.1 3165361.4 3045719 3599557 2998679.9 3117138.8 3149532.6 3254656 6996809.7 6238344 2226659.7 2644725.3 3555118 3653628.5 4417572.7 4946599.9 3017859.7 2357478.5 2582165.6 3015816.9 4405933.9 2575661.2 2204950.4 2913821.8 2024175.7 4025283.6 4109174.3 2747803.6 4240835 3359763.5 3679455.8 6133930.9 7399839.2 3822552 7909958.8 4407457.1 7347066.6 2708240.6 1906771.3 3842216.3 2341241.2 4024314.2 3027935.7 2606296.1 3073398.4 2900450.1 2827150.2 3032785.9 3772340.5 3620869.4 5460014 2945596.3 4317309 3061347.7 3719849.3 3211244.5 2327426.2 6282385 2868574.6 4324787.1 5260927.2 3433166.9 2848748.4 3491020.6 2050516.5 2928221.6 4721887.4 4626659.3 1389578.4 2787428.5 1914723.2 7421086 1861896.1 4042692.7 3288027.1 2426609.7 4095915.8 3537665.6 2720435.8 2299719.3 4048223.9 0 3527261.8 4656480.8 0 3137595.1 4828369.3 2632400 3935803.7 3983746.3 3818181.2 3486653.1 3014851.9 5099775.1 2997279.1 3167318.9 3482538 3919153.8 3341788.9 4415912.4 3954015.1 3380519.5 4480158 2599247.6 4912406.8 3025173.5 1780517.9 2130995.3 4738749.4 1240661 4158918.7 2756528.1 4047370.2 6295458.9 3474194.6 4683326.8 3670922.1 3143344.6 3350302 1588433.3 3381523 3532538.9 4142940.8 2875853.5 3266767.8 331490.8 3614964.1 5207692.6 4590547.2 3426132 6651398.8 5812742.3 0 3782594.5 6188596.5 2778674.2 3387602.7 1768435.9 1777918 2875984.1 4481530.9 1561916.5 2870097.8 3641865.2 3963753.6 3954440.1 2125469.8 3028339.6 3735294.9 3550967.2 3996646.8 3393068.4 3588081.8 3775152.3 4094471.5 3307666.5 8780432.5 8239281.3 3079669.3 4262145.2 2861631.3 4710897.6 3442713.3 1787224.1 3787171.1 3511824.4 2479231.3 3480359.3 7371384.6 3060900.7 4077755.7 3589198.5 3411762.3 3679130.8 3418919.6 2935018.6 1808296 1253713 4431631.4 3201035.8 4430830.8 300.9631_117.9 C18407 Tolclofos-methyl M+H Unique NA 300.9631 117.9 3 300.9634_293.6 1629297.9 2050807.4 1487989.4 1632051 1169785.9 1362098.6 1302880.2 981958.1 951688.7 1240048 1401405.9 827190.7 1103791.2 1230384.4 1284479.7 1159258.2 1061226.4 601706.2 1382602.1 1087501 1480542.6 729439.1 1174232.4 1253674.8 1161730.5 1245625.7 1436036.9 1274777.4 1876349.5 949556.8 1562957.8 1089239.7 1088193.3 733637 672803.8 1010577.8 977668 768727.6 1029132.3 950290.6 1173267.8 1034346.1 1063869.3 1048476.6 1474810.9 796992.4 1353222.4 1298125.7 1427601.2 1088991 1418776.7 1327906.1 1585454.2 248568.9 1203204.3 1232110.1 1420613 1436165.8 1083820.3 1407279.5 1101383.5 680043.9 1258875.1 1481697.7 1716145.9 1053335.1 1264687.3 1391563.7 1727177.4 1262374.5 1339392.2 1070035.3 1367125.1 1071035.8 818028.5 1572953.7 931289.6 1167305.5 1181720.3 1228022.1 1109575.8 885767.7 975649.3 1260768.7 685448.9 1118207.7 1258163.9 712591.1 1238738.4 1308000.7 1109133 1529446 1682910.4 1192231.8 965090.3 872841.2 1158210.4 1348571.9 1020545.2 1086375.9 1213911.4 533723.3 0 1123571.9 903413.7 1305063.5 701372.7 1208389.2 1271351.7 1316962.5 1259916.9 1001774.3 961349.1 552303.5 1365941.2 1284441 974908.8 1272330.9 1176377.9 738847.5 898935.3 956441.2 1244117.9 970816.8 529155.6 1292868.6 1526968.5 1220496.3 1286875.4 1323748.7 1624473.9 1493576.4 980117.5 1581404.5 1103679.8 1425238.2 817861.1 1925315.7 1367041.8 1243791.3 1377813.5 1573240.8 1206357 1335844.3 1484198.9 1251385.2 1069127.1 0 1067707.8 832764.6 0 451549 846901.9 1230074.9 1511370 977941.6 1415126.1 1468303.5 1297434.2 1209071.7 1228728.4 1185632.8 1020061.4 1507013.3 1590097.4 1317796.3 1153604.3 1194232.3 1223499.1 0 1496108 1308836.9 1417434.7 793238.3 538951.4 594196 1470947.3 1488315 1054259 800023.8 1496304.7 1079992.8 1002802.7 1530389.9 1329519.2 1044260.3 987581.5 1354513.3 1118090.4 847549.5 1005450 722180.1 1520512.8 1062987 1261383.5 1221915.1 1193833.7 1730212.6 1124339.6 839104.8 1347695.4 1010731 1278465.9 1009092.9 1265178.5 998920.9 1759571.7 1014139.3 1121421.5 1272492 882188.8 1107791.8 899302.2 1143203.7 1217562.7 1425629.8 1491900.6 867928.6 1273800.7 1201097.4 998597.9 1315743.5 1486275.9 1023080.5 1323680.9 1554776.8 1256987.8 1541397.6 1163022 1199280.2 927348.6 930313 857027.1 1423062.9 2103821.4 1019331.9 979336.2 1169564 882995.7 1532362.7 1203923.3 0 866720.5 1321813 1166532.9 281922.6 1497722.5 300.9634_293.6 C18407 Tolclofos-methyl M+H Unique NA 300.9634 293.6 3 300.9762_68.7 2193966.4 5765233.3 5187742.3 5376105.2 1685698.1 0 0 0 0 0 0 0 948756.1 1175220.7 0 0 0 0 0 0 0 0 0 0 0 4179312.5 4331925 0 0 1319665.2 0 945831.5 0 0 0 0 0 0 0 0 1096056.6 800204.4 0 2893448.2 1580429.7 0 0 2157272.1 4869858.2 0 8968459.2 5126780 1833175.2 1700502.7 0 0 0 0 571049.7 0 0 1548343.9 0 0 315067.8 0 1645479.6 0 0 4386738.5 0 0 0 0 4426901.9 5066768.8 0 2617579.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1092735.4 1252171.2 0 0 6100596.1 0 6921744 8091390.9 0 4584101 0 0 0 0 0 572404 0 564934.2 0 0 0 0 0 0 0 0 677514.7 0 0 0 3808358.2 0 0 0 0 2319220.3 0 0 0 0 0 0 0 0 0 0 0 3367515.1 0 0 0 0 464936.5 2843782.7 0 4313828.1 5169457.5 4607023.7 5180776.6 0 0 0 0 0 0 0 0 0 0 0 3050886.4 1303914.4 0 0 0 0 0 0 0 0 0 5840641.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3220277.5 0 0 7665623 5342188.1 0 0 76996.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4145148.7 5143319 0 0 0 0 0 0 0 2298884.4 0 0 0 0 0 0 0 0 0 988438.7 0 0 4678491.9 4858898.5 0 300.9762_68.7 C11585 4-Methylumbelliferone sulfate;4-Methylumbelliferyl sulfate M+2Na-H Unique NA 300.9762 68.7 4 301.0074_68.4 730371.9 0 0 0 696045 1149731.4 898293.2 861068.8 1036268.5 1045548.4 1388236.6 1127150.8 1041422.7 814801.5 1565111.4 993661.1 806757.6 740573.6 1517383.4 1286654.9 898444.5 978140.2 605470.8 747798.9 984670.3 0 0 913977.7 1209169.4 1306552.7 999084.8 974611.4 766006.6 1084279.5 1087770.2 966731 870569.1 978887.9 1355510 800447.9 633305.5 1059234.2 1962395.8 725478.9 764896.2 1481415.5 2227433.3 911549.9 0 0 0 0 1230354.3 890450.5 0 1089272.5 1284139.3 1239809.3 1247367 1370768.3 1436177.9 1476357.3 884927.6 652332.9 811176.6 933751.5 1471507.7 909077.4 1072928 1185474.9 1226386 646366.8 1242834.5 2111238.4 0 0 1024132.2 1493899 930857.4 1109138.4 543170.5 916477.1 477884.7 1436650.5 905479.8 729165.6 1306747.3 824460.9 868659.3 442043.8 1237672.1 1791865 1649555.1 875564.8 883247 700281.2 751855.3 0 0 0 0 0 0 924371.5 1307626.4 1151321.8 1350592.8 1080294.9 837196.8 1284591.7 1152666.3 1031222.2 1157470.5 990015.7 960290.9 1001862.5 633950.1 1025317.4 795012.4 1006886.8 762038.9 918361.1 1010663.7 0 1128885.6 1055426.8 1784340.1 1203787.7 1058024.1 1080928.7 965429.2 858722.9 923973.3 970271.3 741917.6 831898 1086076.9 0 1106779.1 845448.8 1086288.1 911801.8 926956.5 711848.8 863128.9 1188386.8 1046496.2 3070578.9 1073415.8 0 0 0 628490.5 788496.4 964746.5 766566.5 963441.9 767237 0 734967.2 800533.9 835536.1 1035616.1 932530.1 631067.7 1771969.1 961190.3 1379601.4 1259346.1 1844073 1176307.5 928768.8 779083.5 0 0 1853769.8 1033238.3 821986.2 1003969 1669073.8 1429796.6 917438 1364141.4 951404.7 1117678.5 641718.2 897530.5 946731.9 958493.7 1955503 923129.9 1613402.1 713272 883723.2 920092.5 871829.6 1414028.1 0 0 0 0 0 1274881.7 1730937.4 895980.6 1275644.4 970103.2 1587762.9 1764299.6 465050.6 767821.3 768846.3 1546989 1341630.9 851553.5 1556408.5 847336 1270577 934401.7 1054245.7 844509.1 1127459.3 0 0 1365329.4 1386707.3 892627.1 913765.2 1947653.6 953742 1115551.7 601159.6 1156623.2 1340321.8 0 689764.8 750682.9 899257.6 590087.4 1450706.2 1136100.3 1061307.4 762123 0 0 0 0 301.0074_68.4 C10297;C10395;C14420 Anthragallol;Purpurin;Fenthion;MPP;4-Methylmercapto-3-methylphenyl dimethyl thiophosphate M+2Na-H;M+2Na-H;M+Na Multiple NA;NA;InChIKey=PNVJTZOFSHSLTO-UHFFFAOYSA-N 301.0074 68.4 4;4;4 301.0517_113.8 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 65110.8 613788.5 1065029.1 0 720719.5 0 0 160532.8 103628.5 528153.6 1107971 1864944.8 0 569400.6 0 741195.5 0 0 0 0 2770886.5 0 0 0 0 0 349597.7 0 0 0 155157.4 0 0 0 0 660783.8 176007.8 1594441.7 1299417.3 0 0 0 0 0 0 0 0 0 828715.5 0 0 0 97804.8 0 0 362565.9 397581.9 1449707.7 0 0 0 0 0 0 0 0 0 0 1395556 0 0 0 0 0 0 0 0 0 666349.3 0 0 0 0 472785.5 316194.3 0 1481135.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 772603.9 0 1344837.7 0 0 0 243228 0 0 0 298228.4 0 130254.7 0 0 0 0 0 1009390.8 0 0 0 0 0 0 1946486.5 0 1303984.9 0 419273.8 0 110877.6 0 0 77024.1 205117.3 204272.8 0 0 0 0 0 0 712247.4 274128.6 1813053.5 320490 380515.2 427174.6 604843.2 0 0 350064.5 918948.8 290396 552206.6 200119.5 193300.4 1389354.3 146764.8 2587143.8 346120.4 525480 0 0 1113388.5 583795.6 0 175361 141595.4 290568.2 47595.4 202535.3 0 0 0 0 0 218141.6 0 0 0 66207.6 0 0 0 0 0 301.0517_113.8 C00796;C03349;C05841;C10986;C12376;C16199;C18391 Dicumarol;Dicoumarol;3-Aminopropanesulfonate;3-Amino-1-propanesulfonic acid;Nicotinate D-ribonucleoside;beta-D-Ribosylnicotinate;Procymidone;Tetracenomycin D1;5-Sulfosalicylate;Sulfosalicylic acid;Dithiazanine iodide M+H-2H2O;2M+Na;M+2Na-H;M+NH4;M+H-2H2O;M+2ACN+H;M+2ACN+2H Multiple InChIKey=DOBMPNYZJYQDGZ-UHFFFAOYSA-N;NA;InChIKey=PUEDDPCUCPRQNY-ZYUZMQFOSA-O;NA;NA;InChIKey=YCPXWRQRBFJBPZ-UHFFFAOYSA-N;NA 301.0517 113.8 4;4;4;4;4;4;4 301.0744_57.8 0 0 4320016.8 6372744.6 1649547.5 916367.9 0 526854.3 1150458.9 827588.7 0 1130871.3 689927.7 1624140.8 2074619.5 320395.7 0 1001535.5 0 3740614.8 989789.6 978107.5 916878.1 0 522843 5212824.2 6471954.7 0 609141.7 4178561.8 414553.6 1206894.6 0 1181539.4 2945914.8 0 0 1782919.3 507183.1 1653964.7 1125708.4 1214285.4 0 1116471.9 1217856.6 724761.5 827334 294490.6 3608570.2 6496863.7 0 1188801.7 4638385.4 5616414.8 0 1307350.3 1803417.8 622199.3 0 683938.7 986506.4 1588574.8 708594.8 0 613164.6 0 1358926.1 1929298.8 0 978511.2 558562.5 760783 979311.4 700805.5 5880062.8 5973066.7 1524652.4 753566.2 1298461.6 2972057.7 493502.4 1822384 1692934.6 1709090 2550888.4 623789 5750112.7 376876.1 685640.2 1343284.4 0 0 677339.8 1229075.4 491743.6 871924.4 1106145 4979906 7305274.7 0 383667.7 7093577.6 6794795 1625859.3 565722 995044.1 1381468.5 761232.5 0 455918.3 2527374.2 1774964.4 515225.3 782916.5 0 846188.5 0 0 576181.5 802657.9 1471959 0 924398.6 5602549.4 0 1512254.4 1356647.8 1665911.9 0 1564442.2 1574507.4 0 905193.3 1693001.9 293863.9 0 2723554.1 1254948.8 1062108.6 0 4470737.5 319347.9 2344241.9 542913.9 0 918999.2 5837897.7 4238497.9 1223639.8 0 5675031.9 5067172.9 0 3297893.4 0 2012091.1 448371.2 767532.1 0 694134.2 921016.9 624182.9 0 619713.9 0 0 1295967.8 1322915.4 0 1025490.8 0 644696 1509459.6 4902871.8 3822801.8 482752.5 0 1244616.5 0 1227364.3 311671.8 1639500.3 1635977.4 696096.2 1070466.8 2597441.1 0 0 4043431.1 0 1423185.9 922369.8 2247253.1 347096 552453.5 823028.4 7791659.5 5171667.9 0 3592132.4 6918351.3 6075108.8 1079894.9 1297560.5 1821798.3 2500375.1 1646922.7 753748.9 1236733.8 0 528002.1 0 344045.6 2008458.7 1390971.7 1500912.2 1324639.4 1154452.9 940328.9 1137460.3 2433094.1 232944.4 3647737 6542369.5 2133479.9 945290.8 0 902845.9 2402227.8 3562023.8 1568001.3 1680179.8 747054.1 726198.9 1077369.8 262674.5 1157245.3 2074703.7 0 437934.5 509121.2 587815.8 942129.2 7032144 5493009.3 0 0 301.0744_57.8 C07125;C11566 Temazepam;3-(4-Chloro-benzyl)-5-(2-methoxy-phenyl)-124oxadiazole M+H;M+H Multiple InChIKey=SEQDDYPDSLOBDC-UHFFFAOYSA-N;NA 301.0744 57.8 3;3 301.1182_31.6 1814359.9 1675056.7 4943373.7 420938.8 2445954.5 1252141.5 2096146.5 1702431.3 2970583.1 4243268.9 4627806.1 4455972.8 2374299.3 2715457.8 7706917.7 140094.7 1446399.6 4548815.1 3548255.6 872007.8 3377229.3 3596144 2495506.9 3244166.3 4057498.2 1753995.6 1722109.8 14827961 2036564.8 4444751.8 3875484 1720060.6 5879793.8 4876835.5 9101610.8 4279865.2 4213615.9 2672683.4 3933399 3483506.6 3044893 5084049.1 17824016.5 941833.7 8648719.1 1399823.9 282564.2 807435.9 1896482.4 2942609.1 3431270.7 2317841.6 2372640.1 2958922.3 1051577.1 1195322.1 2447232.2 1932512.2 1740002.1 501061.4 1895714.8 2687109.4 2183748.5 1630689.6 1740113.7 7235600.5 2273399.5 5520905.1 3449229.6 3481457 2145200.6 13494233.9 2136965.9 2866161 3282812.7 5069285 2027354.3 3717668.6 3085748.8 947389 5910652 1185089.9 17663480.1 1056184.6 6439079.4 2516791.5 3948159.4 1079913.2 946934.4 7027427.9 5336209.8 4096539.2 6813080.5 2722152.4 1411668 2857681.8 6027089.3 5014124.5 1490576.7 4000560.4 3476048.3 1778146.4 2548882.4 2561536.3 904042.1 1025299.6 9011810.8 1689354.4 635892.9 5241609.4 10095380.4 1020542.8 7154196.7 2837104.9 3373032.9 3531878.6 5883136.3 6023094.3 1962157.2 666444.4 8209908.8 11845694.2 1266135.2 1578238.7 3725854.1 1139646.7 3322651.1 1196692.3 1816032.3 2738539.7 1907797.8 11513634.6 5964692.8 1576532.5 1804669.3 13668454.4 8858462.5 0 1123548.8 1192660.7 4087194.3 5056405 12973220.2 4049257.3 3988655.7 2473268.5 3557390 3043558.7 6670362.2 2592407.9 2245995 969424.6 7997560 7253122.4 2267605.5 1519403.9 1162219.9 3915932.5 14054495.9 1906255.2 3590348 1701040.9 2887790.2 1959539.4 10804918.3 6416904.9 1498524.1 1883345.8 4753052.7 1658503.5 1819421.3 1703911.8 5725144.8 2892065.7 1888194.3 18643462.6 2826656 2775378.6 4250407.1 2543288.9 4718127.2 7872184.3 1735209.4 12124459.8 5093771.4 1310305 4778753.1 1584339.1 4559864.2 1901183.3 1865620.4 1329512.4 2393357.6 2922276.2 3106072.2 3278562.5 4543871.6 5095990 3364960.5 3445730.4 995716.7 2073786.3 3472780.2 6866762.6 3413249.2 6911363.3 1919079.6 2183709.9 4465482.9 2409793.4 821883.8 1343306.7 2252926 4519201.1 1058387.7 2603570.7 5176238.7 7266953.5 735085.3 4775487 3490885.5 1673679.3 3321584.1 2797415.3 723660.3 1703389.6 5201270.2 992948.1 2745810.3 8288760.1 8060921 20838168.4 2616760.1 3531289.8 0 2419737.5 2729665.9 3574213.5 2151857.5 2542282.8 2683699.1 4599992.7 4150488.5 1817678.6 1587752.1 3083499.2 5454809.6 301.1182_31.6 C13705;C17179;C18417;C18420 5-Nitro-2-(3-phenylpropylamino)benzoic acid;NPPB;beta-Snyderol;Desmedipham;Phenmedipham M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA 301.1182 31.6 3;3;3;3 301.1411_205.3 5726443.9 4826908 4840152.6 9676104 10038396.5 5976961.1 12325331.2 7525794.6 7210811.4 7360271.2 12167885.2 7241211.5 8503168.5 4346239.3 10581109 5712511 13483096.5 11850109.2 13785940.5 10590681.3 14605460.2 12211243.9 9930363.9 13141907.9 12767012.2 5916252.5 10064294.7 9590702.5 10970914.1 7815901.7 16859944.1 9836305.2 16969905.1 13788361 11340964.9 11850937 11425223.5 12226866.7 12361724.7 15309605.4 14906337.9 7355319.8 4969802 8428115.1 11071460 14296458.6 15542467.7 8348159.6 11549055 7726231.6 2558371.3 4499511.4 4727493.9 3534374.7 9918044.6 10828284 9604621.1 9658781.4 6734846.9 9272022.1 6489014.3 13487178.8 10873706.8 13060538.8 5134514.2 13333995.9 10007859.6 12742142.2 10400859.6 11287585.8 12721303 9914802 6196560.1 6949651.1 0 0 14243723.7 16036470 15451610.9 15156882.8 13004856 4953415 3265245.6 13423603.4 9382528.6 9994441.9 10618056.2 8480838.8 11314965.4 10463439.5 5416982.2 12805926.6 13087331.7 8006332.3 11988049.5 11144286.1 17032542.3 10905207.5 8598545 5519677.2 0 7935835.7 8504606.3 7302107.7 6895703.8 10483852.8 13190601.4 4691256.7 5323714.2 10092511.5 13806678.8 11614515.3 10883919.9 10296835.3 9196740.8 15306802.7 15075226.6 14860297.9 12590302.8 10742764.1 8384071 9865519.1 10129153 6058348.1 11333642 10482667.9 1283990 14203180.1 10775670.1 13191708.2 14655307.1 9956385.5 12755001.2 2863955.1 14729637.4 12211649.4 9092156.6 7384587.2 11510839.3 12758332.1 14182772.7 10581343.4 11943733.6 14637310.2 14623225 9599659.2 4992532.8 4616137.3 5626806.1 2233433.9 6734764.3 10440100.8 7577008.8 9325450.1 8525193.2 10103731.5 10038887.8 3738118.2 11590086.3 9238145.7 5547499.1 9817205.3 7985168.4 9533247.5 9074803.4 8686156 6234497 14587110.6 11314088.2 10231484.7 11286216.8 13733109.8 3864868.9 9609624.4 10884604.5 11918363.8 16039586.3 16142303.4 14811997.7 9402886.5 10710050.8 11471865.2 16394438.2 13894201.6 15836614.3 12001220.9 14355909.3 10963725.3 11352935.2 14919894.5 14689469.6 11870117.2 7556428.3 14895078.4 7459404.3 13582513.4 10325278.8 4352965.4 5923241.6 6668662.6 9201731.2 6477373.9 12997791.3 1584921.9 15925009.6 12966621.9 10392587.1 12821505.5 12168125.6 10321553.9 8650118.5 5879771 9648228.1 15308145.4 7017297.9 12115709.8 9624174.5 10410366.2 13741813.7 14936627 7627474.4 14221515.3 4672599.8 5066563.8 11193529.2 3484421.5 7439477.8 12058489.7 7475641.8 10172361.9 14231028.3 15768035.1 10918874.9 8985999.8 5800567.9 9738925.3 16951314.7 7838412.4 13192614.3 10296869 8885591.9 9100333.1 14544542.8 13155037.8 11352348.5 9471829.7 13335011.4 301.1411_205.3 C08981;C14739;C20431 Toxyl angelate;alphaalpha-Diethyl-3434-stilbenetetraol;3434-Tetrahydroxy-alphaalpha-diethylstilbene;()-3-Hydroxylarreatricin M+H;M+H;M+H Multiple NA;NA;NA 301.1411 205.3 3;3;3 301.1411_258.1 5139952.1 6667357.4 6126224.3 9326840.2 4226523.2 9337618.6 8756107.6 7212158.3 7080303.9 8619822.1 7290375.4 5095933.3 7676429.7 3098952.4 4027091.9 9847359.6 14234336.3 5048299.7 8481817.5 7693764.2 5395066.4 3714226.9 7780626.6 6484013 11395730.6 6091552.9 9792452.8 6655323.2 9979999.6 3952756.2 17644699 5453928.8 5950724.6 8883402.5 7757895.1 14480037.8 6839103.4 2621405.5 5707337.5 3070491.9 11016676.2 4398561.2 8983304.4 6466908.6 10070946.4 8347055.2 4032723.1 2980867.1 12281099.5 8203771.5 5738501.6 4873891.3 4112509.3 4943183.3 9621191.9 8217638.9 7455557.8 2852037.3 3004661.7 10069701.5 3730202.8 4971513.1 3877765.2 5149283.6 7877911.3 8080674.1 8395179.6 4759792.5 2392605.2 7180333 10116201.5 3323671.1 7233225 7705820.7 7435803.4 7785225.9 11727390.3 16199722.2 5835111.2 4086914 4683395.5 6494591 8428993.5 10955353.1 10815493.2 12227449.5 6305506 9740804.4 6266206 8457447.7 6700774.5 8996101.7 10291449.1 3346855.6 9749945.5 14372011.4 3813215.9 10765029.9 8615738.6 6051090.2 9175062.2 7856946.3 8302581.6 7772799.7 5967213.5 6389591.3 9244380 8136263 4226654 4144120.6 8299150.1 10438624.4 3735872.7 15908677.6 7630390.3 2437398.3 5002124.1 6229019.4 5913497.5 7120625.2 10056386.6 6948166.8 7807692.3 7972095.9 5620687.9 10928799.4 3766938.3 14582658.4 9360350 2359216.9 12918417 10516907.9 10206326.3 9372253.1 12101921.5 4798939.4 8613776.1 7414955.6 6902241.1 5050439.8 11004079.2 6972883.2 7872645.4 10656938.3 748540.1 5875411.7 4790159 4055896 5363877.4 6074410.6 7079767.9 11321237.5 4414628.5 7159929.6 2893454.9 2975140.2 5455558.3 3953411.5 1446556.8 8414048.4 5575984 4676991.8 8965319.6 7040146.5 9117917.7 11849764.4 8882637.2 6119275.4 7317585.7 7051446.6 3274223 12080694.9 3977413.3 8556312.4 10467711.8 11246800.5 7300572.2 10019069.8 8388292.9 4691458 11992561.8 3994248.5 10190187.8 11066972.8 15618168 4180654.1 9684660.6 2316787.1 4835838.1 13047486.9 5806350.3 8688830.4 10967977.6 10199625.2 8012942.1 6533912.5 9797679.7 9926775.8 6420528.6 7310201.8 7606443.6 6277708.5 256385.2 3785509.3 6685158 6863977.4 6826884.6 776729 7120539.4 0 9956073.3 3753225.6 5596222.3 3540135.8 13867600.2 5887949.8 6875098.9 9908268.2 11531482.9 11744477.3 7507155.5 10714834.2 5886283.7 4459311.2 7491929.3 8308767.2 3007335.5 11061194.9 10225806.9 11437904.9 4981138.2 11801640.4 5932502.4 6728141.3 6536889.6 8049392.7 11172534.3 10279847.6 12184162.1 6493969.7 11162007.6 8252612.3 13522790.6 8597756.6 10362000.5 8096797.4 6526228.2 301.1411_258.1 C08981;C14739;C20431 Toxyl angelate;alphaalpha-Diethyl-3434-stilbenetetraol;3434-Tetrahydroxy-alphaalpha-diethylstilbene;()-3-Hydroxylarreatricin M+H;M+H;M+H Multiple NA;NA;NA 301.1411 258.1 3;3;3 301.1483_84.4 2902218.5 0 0 0 561958.8 1792809.4 1734454.7 498878.3 3052445.8 890504.4 0 1257159.9 424447.7 1628593.5 1239037.5 461497.4 775466 1642947.6 500980.4 1793685.6 1496090.6 2070988 1833587.7 0 1051044.9 0 0 881794.2 3082308.1 0 1328828.3 1937465.5 0 494183.2 2428990.7 0 344459.9 641632.2 1458388.5 27279.3 0 662352.5 1466632.6 741987 750446.8 1547667.7 836570.3 1140098.4 0 0 0 0 0 0 1516287.6 1288512.8 1284690.8 1060850.1 990890.3 1430163.4 1134271.4 1857941.6 1214550.2 535692.9 1495828.6 1245239.2 1430951.7 465293.3 4568912.8 1147396.5 814279 935474.8 1295791.2 1399938.7 0 0 3361017.8 2127477.6 710978.1 973647.7 2345162.2 929745.9 1552792.5 395351.1 805966.2 1214572.2 406905.9 886505.2 435909.9 169280.3 1671556.7 0 0 1180185.9 1029111.8 1368061.2 587066 0 0 0 0 0 0 1043216.4 940915.4 2667407.8 1011959.4 718471.7 796677.9 1536555.3 1669013.4 739365.2 1719218.6 1590346.2 0 1161778.1 0 0 667305.7 854941.6 643613.7 0 585427.8 0 668057.4 862924 1502052.5 583392.4 0 621572.8 737633.8 0 731521.8 0 6626370.3 1044883 674697.9 0 518139.2 0 1486586.9 448612.6 794392.3 982049.9 820412.6 1384800 0 0 0 0 0 0 652359.6 0 1017964.5 0 466670.4 422443.4 0 1405545.8 689258.2 1191447.9 0 5197337.9 0 934637.6 1177783.3 1023971.8 0 826797.7 1222246.1 790138.8 654565.8 0 0 0 0 881044.7 1176849.2 858280.8 808490.5 621456.1 0 4129869.9 1265543.9 1104844.6 0 0 3231305.1 0 576796.4 562417.6 2549560.2 777688.4 3523530.3 619592.3 0 0 0 0 0 0 2372575.8 606657.5 681036.4 824036.9 800535.9 950764.2 1062179.3 0 875370.9 608130.4 971901.1 1265511.2 1773212.3 870632.1 1680087.1 1396294.2 448870.3 563433 764578.4 771299.2 0 0 1875204.7 6101402.3 0 1194023.4 456016.6 485232.9 605240.7 619754 1804593.2 3351625.7 0 1641641.2 2845466.7 2169400.6 0 496868.8 2475781.3 553852 419110.5 0 0 0 3540240.6 301.1483_84.4 C05939 Linatine;N-(gamma-L-Glutamyl)amino-D-proline M+ACN+H Unique InChIKey=KWWHDNLMGLRNRN-UHFFFAOYSA-N 301.1483 84.4 4 301.1734_64.8 10278756 11593801.9 9376403.2 8791788.2 8868216.9 9382792.2 8828926.5 8813183 12105538 13311539.8 7607599.8 10073130.9 10112066.5 11088930.5 9165721.2 41367576.4 10001409.2 11114538.9 19826148.4 14041566.5 14433885.6 12133616.1 7882489.5 11649940.5 9513698.9 8735975.7 9857466.1 26469848.2 13475668.2 7507288.5 12187790 7913735.2 13289734.8 9910327.5 12381148.2 11197178.6 12547480.6 8165075.3 10439790.1 9021091.4 11274724.6 9010468.4 8550036 8546427.6 10302107.5 9259989.7 6452263.8 7800871.4 9154675.9 0 7950328.9 10847057.4 10130366 11170736.4 18348665.7 6370082.2 9265280.7 10989959.2 4953410.7 11664178.7 10527159.2 8747896.8 6595613.9 12183032.3 7513058.5 12416047.6 8720814.3 7191749.9 9678789 9277727.2 8530618.6 8732959.2 30287546.4 15534098.7 9939104.9 9535724 6058639.5 26429583.4 8554688.1 11560447.8 10040003.9 8601521.2 14784420.2 3150632.6 18040471.2 8676544.9 13915524.3 11152466.1 16911255 5517279.1 10098565.8 24447534.2 10388864 8301667.2 9136431.5 7725060.7 10498137.6 9575653.8 8851709.7 11662694.5 21884226.1 5377335.2 4958366.7 11221174.9 10219792.6 7613097.9 10647841.4 12214432.9 6743501.6 14384046.1 8825695.4 10250129.5 11902372.4 13446763.3 6436151.7 9958001.9 17633786.9 20543800 10572420.9 11799083.3 7313657.6 10955178.8 7111351.3 5703609.7 14504143 11010825.2 23670638.2 6772388.4 11054566.6 11912471.3 7533860.2 24940273.8 8713033.7 14625601.3 10356955.2 23750246.3 9039503.2 0 11883222.8 6267056.4 12849184.2 15351428.9 5880377.6 6138143.6 17782891.5 11819485 8225877.8 8645685.7 10773518 11597551.8 6295546.9 137505.3 9741701.9 16256640.6 14759933.5 10809801.4 3675239.7 7866707 10762124.9 10026428 9273436.6 9527351.8 5400193.3 9429233.2 17834971.2 22657560.8 18919016.1 6991992.4 15181279.2 14306854.5 7229156.2 12232773.4 10711215.7 8302800.2 2773659.8 3593771.5 10471209.5 13806055.8 24772728.9 15404216.3 9299524.1 14797321.8 4255949.1 4829403.8 7548408.6 10790134.5 9409637.2 13973398.6 19098462.2 10603051.1 10746821.6 9741572.3 14346077.6 5793609.4 11683594.7 12582678.5 10271824.3 9383670.3 22970473.4 10945734 4745567.1 0 23985451.4 3138236.2 11921446.2 15018819.8 5649446.1 6680250.4 12621110.5 25552980.4 10760681.6 16861463.5 10912067.1 11292148.3 9195124.1 12153089.8 12759419.4 11412298.2 8397200.7 15014739.7 12047670.8 8715912.1 8753966.5 9324175.6 6902512.3 5799177.3 17288120.7 8838577.1 3559467.3 16297189.4 12631181.8 17905246.1 7247828.7 3898208.4 0 12119444.3 12107685.9 4294906.6 21086359.1 6962646.3 16029382.8 14161442.6 11146497.9 5487334.8 4442411.1 7891036.5 10953205.3 301.1734_64.8 C09035;C09107;C09244;C11970;C15358 Apovincamine;Catharanthine;Tabersonine;5-Oxoavermectin 2a aglycone;4-Chloro-17alpha-methyl-17beta-hydroxy-4-androsten-3-one;4-Chloro-17alpha-methyltestosterone M+H-2H2O;M+H-2H2O;M+H-2H2O;M+2H;M+H-2H2O Multiple NA;NA;NA;NA;NA 301.1734 64.8 4;4;4;4;4 301.2029_27.2 2410073 5967299.2 9270504.4 2191422.2 3433918.9 4753841.2 4148757.7 3211656.5 4679679 7726512.4 0 4579789.4 3877763.4 2173015.8 4026841.9 3152532 3347215.7 4133477.6 3346320.9 3595543.2 5857400.5 7636308.4 3908395.5 23099628.9 3257012.4 12189270.4 2694706 3114208.2 7533863.9 2380029.8 4207628.8 3417045.2 18280585.3 5383082.3 2936862.3 2884454.2 7865829.7 4022379.9 2478740.5 6028808.5 4438361.9 4855902.4 4495399.3 4075963.6 6526703.6 5605426.9 3872725.2 2194232.1 0 0 11945279.8 7708014.5 0 0 6977770.4 4019753.4 5931868.7 7824317.8 4408782.4 2582867.7 1629999.6 4820490.5 4705697.7 6938840.5 73881.4 6403371.9 3084202.4 4735584.4 6327964.1 13550009.4 14646.2 7981908 7407443.1 8519119.4 0 2496880.9 2981591.9 8923902.4 4305080.5 6223365.6 6739195.4 6013789.2 404921.7 2695982.3 8667273.4 1896281.9 8185411.8 1646341.4 1796725.1 8770737.5 297797.8 1974905.9 2009866.5 6478143.4 2840604.8 1986334.5 5910480.3 0 0 12779224.9 6669409.1 0 0 3579742.3 6096450.2 6051982.6 7662091.4 2062761.6 7529147.9 6755950.2 5671923.8 2233705.4 7417573.1 3608018.1 5700888.3 4660323.4 2592817.7 0 3144806.6 8074990.6 617108.6 7176573.4 4495109.8 0 6250624.5 5955824.7 2963471.3 2597854.1 24138105.1 5311464.9 3169808.4 7131163.6 4487395.8 1879774.1 3664007.8 4236892.3 5883585 3277428.7 7445416.1 8287464.6 3795087.8 6309447.8 2975403.3 1360394.2 5000041.4 5606457.5 0 0 0 0 736509.1 0 1399195.4 0 5564720.9 4837149.7 3589350.5 1928261.3 735531.5 2587365.9 3301887.6 3248880.5 1147454.7 7723038 1061800.3 7824646.8 8549622.6 8189892.9 19219177.6 2880671.6 6122472.1 6137734.7 1493367.6 0 0 0 0 2676644.7 10049419.9 4318018.4 1880917.4 7923709.5 7376025.6 5842550.1 6174270 4634900.2 9671086.6 4024897.1 6543004.3 7178311.7 2714894.7 4416269.3 3642527.5 5803033 8269751.8 4143818.3 0 0 9375200.9 8755298.4 0 0 5644144.8 3373130 5765653.1 8966208.5 5881770.8 2626556.5 6389065.4 0 5289104 4974908.9 7234235.5 1423487.8 6192250.4 6217164.9 8212571.8 6498758.7 2861585.4 7621659.1 7015172 6302616.6 20244973.3 0 3823750.9 3354379.2 1754481.3 8134530 3399388.9 1202163.4 6790611.3 2212143.2 4440235 1979020.4 270720.5 7856323 4361066.3 4184724.4 1392775.5 5299079.4 0 4862916.4 4005409.4 0 0 9605515.2 949844.9 301.2029_27.2 C03962;C04165;C07627;C08309 (-)-Menthyl O-beta-D-glucoside;()-Neomenthyl O-beta-D-glucoside;Primaquine;NN-Dimethyl-5-methoxytryptamine;O-Methylbufotenine;Methoxybufotenin;5-Methoxy-NN-dimethyltryptamine;3-2-(NN-Dimethylamino)ethyl-5-methoxy-indole M+H-H2O;M+H-H2O;M+ACN+H;M+2ACN+H Multiple InChIKey=GZSDZJZIZBGBON-LCWGFQIINA-N;NA;InChIKey=INDBQLZJXZLFIT-UHFFFAOYSA-N;InChIKey=ZSTKHSQDNIGFLM-UHFFFAOYSA-N 301.2029 27.2 4;4;4;4 301.218_19.6 1094175.3 105236139 100074477.8 97056622.5 1371766.6 4461509.1 2598737.1 2527173 2576790.9 1579472 594674647.1 809101.4 1574607.3 0 2104831.3 1235716 0 2288371.8 370329927 2194858 132511.9 2826995.4 2589358.9 371192624.3 2865685 113059812.4 109276353.5 140087933.6 2048151.4 760771948.7 1713469.4 2646731.4 447189936.7 3387651.6 1945553.7 440165808.1 357256968.8 3824129.9 1653136.3 2735189.4 1881865.8 1572701.6 2048409.1 1401263.4 205803.4 5509385.1 1746129.9 1838456.1 107502095.6 106124022 140612070.1 225534687.4 209303431.9 222685685.2 0 0 0 0 0 340159.6 0 457766164.3 0 0 1577582.7 0 0 3845977.7 310564.2 3345795 493394827.7 9515273.3 0 503420.4 241887367.9 241411276 0 599931 0 0 390991449.8 0 0 0 0 0 0 0 1616176.5 3035029.6 6583152.8 502074339.2 13798352.5 253618.6 0 0 608456.2 230846698.2 222950841.3 290914634 155547944.6 141290136.6 147397647.4 0 0 0 0 0 340109.5 1681718.5 0 0 0 0 586773438.9 0 495989351.5 535226623.4 0 0 0 633398831.8 0 145693649.8 0 0 0 0 346786233.4 337396.1 0 181150099.8 250244.9 0 0 185095659.8 0 0 0 342028.6 0 0 0 0 0 0 140772572.8 134617952.7 191246716.9 140694148.1 112249428 100364956.3 4150374.6 368165354.7 1916164.9 2840870.1 3381086.8 2812883.7 3351721.9 3195496.8 2576928.2 3579987.4 348895819 4411273.7 604042217.4 5569311.3 1389930.6 2716379.8 536134945.3 3495957.3 3855715 3821114.7 2116020.7 126602750.6 112881086.5 695590100.7 534030338.3 3486501.4 11851138.1 1955634.7 52872158.2 2535630.6 2165285.5 655791.5 4553875.4 3875059.9 2703555.7 3129904.3 5871135.6 4564068.7 2251040.2 3150745.2 1734486 3955599.8 3546465.9 1908229.7 117935795.4 95285816.8 170722728.4 214549259.4 167470271.6 153130450.1 9952800.7 16678506.2 12288647.2 10599974.8 9816325.8 18476181.3 10156261.5 378242899.4 9188458.5 10306631.6 12516454.5 9552843.4 10715850.9 14003820.1 13884329 14567594.1 13874820.2 11276077.8 11670392.2 10556979.6 166325131.1 157932968.4 13147844.1 11080302.9 847594858.9 10817394 9919932.8 10764194 7738577.5 15679380.5 14618674.6 12901949.4 9259092.2 9474704.7 10166262.8 12250340.2 664119495.2 11149633.5 9785518.7 11516732.1 10148135.2 165668064.6 149674356.7 225948120.9 11468710.9 301.218_19.6 C00777;C00777;C00777;C00777;C00777;C00777;C00777;C00777;C00777;C00777;C00777;C00777;C00777;C00777;C00777;C00777;C00777 (3R)-11-cis-3-Hydroxyretinal;Spruceanol;Retinoate;Retinoic acid;Vitamin A acid;all-trans-Retinoate;Acide retinoique (French) (DSL);Tretinoine (French) (EINECS);37-Dimethyl-9-(266-trimethyl-1-cyclohexene-1-yl)-2468-nonatetraenoic acid (ECL);(all-E)-37-Dimethyl-9-(266-trimethyl-1-cyclohexen-1-yl)-2468-nonatetraenoic acid;beta-Retinoic acid;AGN 100335;all-(E)-Retinoic acid;all-trans-beta-Retinoic acid;all-trans-Retinoic acid;all-trans-Tretinoin;all-trans-Vitamin A acid;Ro 1-5488;trans-Retinoic acid;Tretin M;all-trans-Vitamin A1 acid;17beta-Hydroxy-7alpha-methylandrost-14-diene-3-one;1-Dehydro-7alpha-methyltestosterone;13-cis-Retinoic acid;19-Nor-17alpha-pregn-5(10)-en-20-yne-3alpha17beta-diol;17alpha-Ethynylestr-5(10)-ene-3alpha17beta-diol;9-cis-Retinoic acid;Dehydroabietic acid;(-)-Dehydroabietic acid;13-Isopropylpodocarpa-81113-trien-15-oic acid;Abieta-81113-trien-18-oic acid;Dehydroabietate;(3R)-all-trans-3-Hydroxyretinal;17alpha-Methyl-17beta-hydroxyandrosta-46-dien-3-one;17alpha-Methyl-67-dehydrotestosterone;17beta-Hydroxy-17-methylandrosta-49(11)-dien-3-one;49(11)-Androstadien-17alpha-methyl-17beta-ol-3-one;4-Oxoretinol;(3S)-11-cis-3-Hydroxyretinal;A-Norpregn-3(5)-ene-220-dione;A-Norprogesterone;19-Norprogesterone;19-Norpregn-4-ene-320-dione;(3S)-all-trans-3-Hydroxyretinal;17beta-Hydroxy-2-methylandrost-14-dien-3-one M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-N;InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-N;InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-N;InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-N;InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-N;InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-N;InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-N;InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-N;InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-N;InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-N;InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-N;InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-N;InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-N;InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-N;InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-N;InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-N;InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-N 301.218 19.6 1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1 301.2649_25.3 0 0 0 0 762348.8 3798763.3 13312157.5 961815 4271604.1 3002675.5 0 556138 0 0 2296651.7 5768621.5 0 1141282 0 0 1039044 2502540.7 982922 0 346972 0 0 0 422443.4 0 274488.6 835905.4 0 1482155.7 715866.5 0 0 2146818.8 1821523.9 336435.6 0 1223535.7 2332800 0 1779076 3920181 0 1605013.9 0 0 0 0 0 0 0 225225.2 0 254048 1219334.2 1424395.5 0 0 113913.4 0 0 1440459.2 477922.1 423584.1 1811681.7 685556.8 0 1010315.8 9677661.4 0 0 0 0 365605 2188308.2 200713.1 0 0 6350775.7 7616881.8 0 0 0 0 1692333.7 0 0 0 0 0 6600873.7 1705931.9 2783047.9 0 0 0 0 0 0 787295.5 2266170.5 378334.1 0 0 7722966.6 4140938.2 0 1059940.3 999887.3 0 0 0 0 0 570406 1376210.3 0 0 614072.8 0 1261610.9 0 961746.7 0 0 3163579.7 0 1006990.8 0 5370207.1 0 0 0 0 389324.2 10157965.6 3140039.3 169202.6 0 0 1099007 0 0 0 0 0 0 0 0 0 0 0 165328.3 645379.3 0 66935.1 737658.9 533195.1 0 924719.6 0 7837991.6 0 256175.9 3721789.2 0 1227266.4 5504009.9 3001419.9 0 0 0 0 0 0 331363.6 6745023 937837.6 0 0 0 0 0 2309061.8 0 0 0 3770623.8 1771702.6 39003.2 856396.2 0 0 0 0 0 0 0 0 3513249.7 2356721 366824.9 10297227.2 10270534.5 0 581432.7 0 861105.1 2251969.4 0 1338927.3 0 0 0 1443106 506577.8 684604.6 939651.2 0 0 3270143.2 1226015.2 0 199603 501292 1471604.3 887197.4 1742154 0 0 0 0 2404476.7 2923739.2 0 1066480.6 6732823.5 0 0 0 0 0 895244 301.2649_25.3 C13832 4Z7Z10Z-Octadecatrienenitrile M+ACN+H Unique NA 301.2649 25.3 4 301.2931_25.5 3231594.7 15853131.6 0 2908649.9 3079258.6 667704.5 752929.7 1015500.9 2247494.6 2559438.5 0 2060536.9 2184062.1 923380.5 1306566.6 1455927 2569614.5 3692123.3 2247337 4066260 1525985.1 2280541.7 1457818.2 0 1828549.8 5273759.6 0 0 1802479.8 0 2741717.6 1023714.3 2419402.3 1569256.7 1520895.3 0 2763196.8 1239288.6 1775831.7 3819437.8 1034993.9 3042265.5 1972706.4 2459671.9 2013237.7 1087682.6 2094797.1 1990824.6 5442073.4 0 19035241.3 17547904.5 7988985.2 3075382.1 1711388.9 1199884.8 1953047.6 1932061.9 1322259.8 877291.2 1947993.3 2880996.7 1027409.5 1821626.4 2529749.9 2097606.4 1777870.9 728220.6 1796140.4 2353812.7 3277776.2 1687689.1 1341229.5 646979.5 5771653.2 0 1123318.6 1894999 1590999.9 2172397.1 1732831.4 1908599.9 1817533.9 2136459.7 2776772.7 1160503.6 1889129.7 1788281.8 1004530.8 841036.4 1563491.9 0 1862250.3 1307828.8 1476542.9 1451143.6 3466371.6 3523786.1 6287408.1 17223427.2 16139956.8 0 0 775089.9 2707243.6 1263682.9 3978123.9 3705609.8 2110369.3 1959040.5 1529247.6 782823.8 2946783.1 965963 2536188.8 1615235.9 1989301.3 3108373.1 3576193.2 1594261.2 1136140.8 2838007 4436272.5 0 2123684.9 3456432 3559718.7 2827663.4 2061214.2 1039853.1 1846917.1 2333924.7 2860357.6 1286884.8 2180245.3 1482476.1 2489899.3 0 1610866.7 1916494.1 1270989 2410940 2090523.7 844534.6 1580012.5 3419530.8 6303034.9 3029595.8 19639514.9 18208517.7 3356316.3 4078277.5 1801821.5 899792.3 1786137 1286054.8 1542408.5 2889233.6 2172232.4 2151040.9 2103388.6 1837863.7 1075010.8 2189305.2 2745364 2241755.4 963663.2 2198401.9 0 1310020.8 2231325.8 1252304.2 1507778.2 3344157.3 4822858.8 1257776.4 0 1594322.3 1894839.6 1895892.9 1146437.2 1296386.8 1950449 2170386.6 3923474.9 1626801.1 2457480.8 2441091 1776425.3 1855517.5 1671530 1411310.4 3759791.2 5150205.2 2608568.6 2045535.4 2245137.6 0 18061584.3 16110441.2 8297197.6 3307110 2733441.1 0 949277.2 2095427.5 2694034.7 1297352.7 2173989.7 446397.6 1830408.8 1959387.9 2405530.8 1532227 999053 1734285.4 3903288.8 1790215.2 1202862.9 1370154.3 3268250.5 2315670.3 0 1948429.7 1535674.1 3004739.6 2293001.8 1508076.7 1458961.3 2336048.4 3358664.6 3894049.1 1278989.9 1314251.4 0 1129295.9 1438456.7 1349291.8 0 1514473.7 1265900.7 3059556.5 2800182.6 0 2699611.5 17688914.6 4014256.9 301.2931_25.5 C00319;C02934;C16512 Sphingosine;Sphingenine;Sphingoid;Sphing-4-enine;3-Dehydrosphinganine;3-Dehydro-D-sphinganine;Palmitoylethanolamide;Palmidrol M_[+2];M_[+2];M_[+2] Multiple InChIKey=WWUZIQQURGPMPG-CCEZHUSRSA-N;InChIKey=KBUNOSOGGAARKZ-KRWDZBQOSA-N;InChIKey=HXYVTAGFYLMHSO-UHFFFAOYSA-N 301.2931 25.5 2;2;2 301.8764_61.4 1645564.9 2712627 1606091.5 1177126 2342596.7 2142421.7 2273947.6 2282725.5 3259600.5 5089678.4 2352304.2 1882682.7 2780226.5 2548476.7 1562396.2 1802715.6 2343325.5 3271460.8 3053268.8 4795321.1 2952263.1 1641408.3 1814507.5 1476814.5 2441610.9 1534153.8 1956396.7 2372034.7 2669090.1 2159482.2 1928803.9 1976934.3 3095807.3 1733582 4235688.9 2197801.6 1840236.2 2243661.3 2464785.5 2997071.5 1375660.2 1692651.9 1813427.8 2487521.7 2865095.6 2304806.8 3214583.4 4726559.8 983097.9 0 2155469.8 2013785.4 1797627.6 6847309.1 3563849.9 2276398.6 2727290.3 3155545.1 1751466.7 2484688.4 2950832.5 1467127 3050940.1 1703363.7 1728069.1 2806473.3 2519995.8 1936977.2 2607973.9 3090226.9 1802099.3 2124484.4 1740710.6 2568376.2 3258553.1 3079940 1486035.2 1778723.6 2212819.5 3027010.2 2324970 2735412.7 4366467.7 2713017.8 2229367.6 2552280.1 2664186.3 2321585.8 3213437.9 2095318.4 1990578.6 1631366.8 2510387.5 1971749.2 1923087.7 2067137.7 3349410.9 1271352.7 1190648.6 1531961.5 2581900.9 1840371.9 2636369.4 1695887.5 3909823.2 2868928.8 2349186.2 3927159.7 2022188.9 2843105.6 2307926.1 2461462.4 2697806.1 2043813.5 2616732.9 2949438 1929054.2 1152603.1 3321039.8 2421339.7 1563933.8 1679613.5 2547168 1268963.7 2766922.5 2631029.1 6071864.9 2654775.4 1661368.9 2591194.5 2277420.6 3000325.3 3145947.2 3128675.7 2681708.7 1821913.5 1440272.9 0 2098284.2 1063634 1292690.2 3737944.6 1954608.4 1676301.4 2584890.3 3009847.1 2547030 3891014.8 1513662.5 3278023.9 3042600.1 0 1582872.6 1618559.2 3686854.9 1316986 1441134.5 1348828.2 1501593.9 2108711.4 2217427.9 2664808.5 1246410.7 1851419.3 2265759.9 3679587.2 2132227.1 3541931.4 1842864.4 1399619.8 1437703.4 1743707.9 2058435.3 2097177 0 1744171.7 2009380.6 3863160.4 2735741.3 3541502.5 2787636.6 1869377 2470610.8 2833256.9 4016167.2 2719666.9 2373353.9 2153161.5 2577164 2529975.7 3058802.6 2432833.4 2335973.9 5702729.6 2678445.3 2347182.5 0 0 0 0 0 882790.4 2958008.8 1172856.6 2352722.9 2597817.5 2526752.6 1944918.5 2609276.3 2189232.9 3032739.5 2384138.7 4872146.9 2568142.5 3056357.5 2655922.9 1994211.2 2512492.9 2784984 2267211.6 2731953.1 3484621.5 2448392.2 0 2228058.1 3862278.6 1678130 2574379.7 1502041.4 3912587.5 2319249.3 4964734.8 1775388.6 1908171.3 0 2206155.7 2492117.1 2997034 2408007.1 2538165.7 2195926.5 1277427.7 2253099.2 819391.7 0 0 1372656.3 301.8764_61.4 - - - - - 301.8764 61.4 4 301.9001_52.5 0 6206395.3 2188242.9 2373123.6 1320266.1 2503132.3 5133211.8 5402582.3 3807231.6 1834455 2017285.5 1252152.9 1231954.2 3876986.1 2075308.9 1659776.8 4320332.4 3679659.6 4774257.6 2903573.2 2560804 2071517.2 1722814.4 1644194.3 2236885.8 2294211.5 2388929.4 2058307.8 4484652 837802.6 2486067.6 3954118.9 1657638.9 4755966.4 1858022.6 1116840.8 2027945.4 2532464.6 2933386.8 3624491.9 1274452.7 1628068.5 2278419.7 1676250.4 2477158.8 3543557.4 2241801.2 2019663.9 2287819.8 2470807.1 2279634.7 2017144.7 2321419.4 3709903.7 7501377.6 1770489.1 3787579.3 2496382.7 1577164.2 2943982.9 3835485.3 4265938.1 4449479.6 1397917.5 2751275.9 4344762 5637711.9 1693676 1777839.3 2221468.8 3647472.7 5300806.9 2456461.5 2316111.5 1956658.5 2386711.5 1417685.2 2718061.1 2186352.6 2141474 1901191.3 2001166 0 1728473.4 2427511.9 2241336.3 2541435.3 4261920.7 2798570.5 1853108.8 2062217 1617217.5 2479131.7 1500858 1757692 2014097.9 2135568.2 1870934.4 1938867.6 3786703.3 2202535.3 2207231.8 2212568.2 1983751.5 2411884.5 1436493 2243654.4 4116438.3 2089920.6 4969907.7 3918908.1 2148390.9 3175739.5 4768773.2 1459257 4278228.4 1880937.7 1693477.7 2121687.1 2229296.2 3368105.2 3071294.1 2113508.8 2719570.9 1681956.8 1930470 0 2260047.8 1087698.6 2455927.4 1776478.5 1844963 2751234.5 2626671.1 4303685.1 1957299.5 2552474.3 0 2232789.1 1782534 2083976.7 1721519.2 2301461.9 1899489.4 2325369.4 8149731.7 3105798.1 2755015.7 3487840.5 1912364.7 2905874.1 981961.7 2972379 1081052.4 2097883.9 2349845.9 5787860 4639284.6 1734399.7 1784256.3 2142996.1 2989663 1208389 2486778 2182942.4 6826505.2 2859336.7 1915958.2 2946883.7 2049944.3 1951342.6 2423187.6 2415708.2 3011097.8 1539270.2 2398646.5 1529349.3 3440114.8 2374717.8 2608786.2 3909834.4 6099795.4 4477642.3 3518247.2 3979154.5 2624447.4 1891498.6 1939071.7 1615735.6 3049960.1 2047579.2 2209474.5 2030328.7 3516999.7 2105359 1704308.1 2794420.9 2258581.9 2021273.3 2464769.7 2459697.8 2355382.6 2718952 2364018.3 2712581.3 2985355.9 2828635 2821062.6 2613789.4 1826693.2 2440988.5 2281427 3353915.5 3015793 3146414.8 2421407.3 2927245.3 2195584.6 2165502.6 2654515.2 2643158.2 10351871.4 2347694.3 2445231.7 2546571.8 4513724.5 2073225.6 2337276.4 2109099 2789570.5 2168319.6 2872401.3 1615444 2041830.2 0 2050658.9 2465479.5 2256945.4 1510135.7 2410699.3 2345089.7 3950757.7 2202040.7 2207217.3 2124835.4 2240085.8 1915708.5 301.9001_52.5 - - - - - 301.9001 52.5 4 301.9173_114 742839.2 689977.9 381666.9 474976 371232.4 0 739738.6 1027099.6 468152.1 721617.6 414093.9 676498.2 471928.6 852414.7 641783.7 416248.6 297076.5 330638.8 747150.6 227335.4 764356.6 629357 0 152285.9 255465.4 0 0 0 0 0 128754.7 0 0 200219.2 0 0 507422.3 0 2055017.7 0 0 0 153826.6 0 1461524.6 343374 334804.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144134.1 916028.9 0 0 99733.9 0 830798.8 168897.2 0 0 0 0 0 0 0 986971.7 0 0 0 0 576226.2 0 1213503.7 0 0 0 0 0 0 0 0 0 0 302980.3 0 0 0 0 0 0 0 1946746.2 0 289463.5 0 0 0 0 310609 0 0 0 0 0 276188.2 0 633314.7 0 316598.3 316965.5 0 0 0 0 431582.1 0 333200.1 259348.9 0 354824.6 0 0 0 0 0 0 0 244282.9 348950.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366625.9 391422.1 2568722.2 0 0 0 0 0 0 0 424369.1 0 0 477585.6 646073.1 0 0 0 0 376974.3 402644.2 0 0 0 509031.9 427517.6 0 0 0 409492.6 0 0 271523.6 386910.8 0 481692.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 564322.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 410631.2 1856994.4 321846.8 0 0 0 0 301.9173_114 - - - - - 301.9173 114 4 301.9619_99.3 0 906399.9 835634.6 1483291.6 0 0 0 0 568740.9 0 0 0 0 0 707313.5 646711 0 0 0 0 0 0 636062.2 0 0 2377625.2 1706569.5 0 0 0 0 0 0 0 0 0 0 0 0 490421.8 1130295.7 0 0 0 0 0 0 685422.9 796337 729678.5 0 0 0 0 455271.7 618042.8 0 0 828886.9 0 852544.8 0 737675.9 0 0 0 0 0 638559.9 0 0 434828.6 0 0 0 0 576426.9 0 0 0 0 0 1107228 684449 0 1055130.9 470415.6 765946.1 467541.5 0 863431.7 0 0 0 0 607627.3 0 1227310.3 2478505.7 0 685767.6 1200096.7 1317202.3 0 0 0 0 0 921603.6 894930.9 1874055.8 0 0 609463.1 0 529280.4 460845.6 587626.3 989209.3 344687.2 724706.2 0 450645.2 2156887.7 665002.2 0 0 0 611241 0 420314.2 0 0 932679.8 431547.1 1847842.4 660431.5 0 481323.3 525333 905921.2 744424.6 626918.9 823368.9 0 1475045.9 1255278.2 0 0 1580056.1 2860886 348392.5 1165540.1 546553.1 612066.5 973053.2 694440.6 531318.8 760417.8 415056.9 965322.7 919141.2 827894.2 621930.2 947335.3 1151073.7 765702.6 611546.9 0 480220.6 711748.5 973197.7 742722.6 1649715.3 760349.6 0 653562.7 0 550422.2 0 697713.6 515985.6 570422.8 626832.5 600821.2 552105.4 694050.9 570951.9 0 821067.2 1120512.4 0 0 691169.3 628888.8 830929.7 1074141.2 1218482.4 2228726.7 2616999 1102604.2 0 698491.1 1134186.7 0 823271.2 0 665259.7 1067932.1 0 0 476436.4 0 629841.7 0 1190694.5 297070.5 788514.6 618301.4 0 1086593.5 1135832.5 0 0 985770.6 0 1608625.2 652938.3 378365 725845.9 293986.2 654074.2 857875.9 718184.2 0 251550.6 896251.7 886442.1 794036.3 920983.9 519438.7 1444759.2 813129.4 0 944875.8 0 667068.4 301.9619_99.3 - - - - - 301.9619 99.3 4 301.9738_177 0 447468 0 0 578760.7 528762.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 500833.4 0 541780.5 0 0 0 0 0 0 0 0 0 669425.5 0 0 0 838795.8 0 513123.7 0 777691.7 2414862.2 0 0 0 0 0 787453.5 1489981.9 124820.6 640842.7 667195.5 0 693503.6 326090 0 1172895.2 0 647594.5 63012.6 0 833172.6 386309.7 0 0 748910.1 0 0 0 933453.4 606935.1 0 0 1541629.4 0 0 315343.5 540260.5 61596.5 956521.3 1089092 892037 0 0 1064045.6 0 846460.1 594784 311530.1 0 0 0 0 0 0 2904821.1 693099.4 0 0 537046 0 923732 1070212.2 0 0 0 0 0 0 0 0 573417.1 401786.8 0 0 455189.4 0 904573 0 0 359861.7 695092.3 0 419578.7 0 0 0 698142.8 0 626923.3 0 0 856899.8 654513.4 297504 770194 729578.6 0 0 803775.9 0 0 0 461790.6 444560.9 902396.6 797108.8 0 510337 814693.5 659475.5 705238 860156.3 0 1095116.2 1282487.3 828551.9 678703.9 0 1179750.4 807771.3 0 0 0 419483.5 81359.3 0 2069659.8 957026.8 0 0 1279939.4 0 0 647443.6 0 0 0 828943.1 186637.5 0 0 545261.2 0 504996.1 0 0 0 0 0 0 0 0 0 0 616615.5 0 0 0 0 0 0 855135.8 0 0 0 0 0 0 0 0 850525.6 0 688302.4 0 0 0 670238.3 502431.2 707500.8 0 0 0 0 0 30395.7 0 0 0 1151202.5 711281.9 0 944741.6 943034.2 0 692810.9 0 0 0 1125582.2 301.9738_177 C19059 Barban M+2Na-H Unique NA 301.9738 177 4 301.9753_71.9 0 1378737.6 2843154.5 2765006.4 1627840.6 208126 1169234.8 0 0 358634.8 0 0 1310198.3 0 0 0 598569.7 291945.4 0 266108.5 0 340767.5 0 0 413491.3 1514011.9 0 32606.9 0 0 488113.2 330128.2 0 0 0 0 0 658837.3 0 422136.2 124001.3 122241.1 0 174440.8 166682.2 1121982.2 0 1387628 4879905.1 1377127.8 0 0 0 0 300833.2 920600.4 922847.4 1141588.7 2663893.9 0 984420 0 0 254654.4 0 459255.2 0 1687246.4 3959728.7 1876613 0 0 580263.6 0 0 0 468105.4 2399216.1 0 724655.5 0 453310.9 0 573169.1 0 603685.5 226905.6 0 270748.3 0 0 8417.9 0 0 1451994.4 0 0 0 0 0 5078973 0 2541313.8 586985.8 0 0 573242.1 0 1000174.2 1871432.9 554786.5 0 0 717715.3 0 606584 0 777895.7 567481.7 942105.2 423583 368688.4 496024.3 0 452897.2 399631.4 0 676627.5 1328843.9 567397.4 846037.6 0 715453.7 564439.5 518797.1 0 578043 0 506015.9 609565.8 893620.4 505329.1 0 571262.9 567639.7 0 3480369.8 0 4712921.8 1670057.5 2935979 651904.6 945556.9 1606097 0 1268415.4 1372081.8 445477.4 131269.6 490092.2 665840 1279584 1157726.7 217913 249264 723652.4 863329.7 0 0 0 471106.8 318988.5 717019.2 4283800.7 1504507.2 523186.4 483185.7 566112.1 829949.3 0 0 579441.3 173918.4 1036677.6 0 1113825.1 437014.4 384408.8 968508.3 1233123.3 245325.6 1008401.6 656949.1 353428.1 842946 120225.6 0 4199150 0 0 0 0 942706.2 0 0 1431308.3 0 1331048.8 740836.2 420900.5 477136.3 510294.4 901006.3 414463.5 577175.3 0 600490.4 0 646377.2 542415.3 751324 0 0 6928926.8 666976.2 541349 990763.2 397788.6 670075.8 461917.7 0 0 660004.2 535223.5 0 0 1123196.4 598420.4 1387238.1 642065.7 725303.1 583611.4 700535.2 750749 1939149.9 0 549457.5 301.9753_71.9 - - - - - 301.9753 71.9 4 301.988_51.9 3480171.5 2038313.9 1033478.5 983722.4 3862712.7 0 0 0 0 0 0 0 0 0 0 0 1492601.8 0 0 0 0 668443.8 0 0 0 1268147.7 1154799.3 1514236.5 2205334.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1253011.4 1616596.1 0 841393.1 1365195.2 1694226.4 1586124.2 766177.1 0 837693.1 0 0 0 0 0 2857350.8 0 0 0 0 0 0 0 0 0 0 1840219.8 1731108.7 0 4951505.1 1794173.2 0 1411962.5 0 0 0 0 0 0 0 0 0 0 1097432.4 0 0 0 0 0 1110601.1 1362817.1 931925.7 1516257.3 1056160.1 1231008.7 0 1962473.5 3309194.3 0 0 0 5089353.6 0 1832784.9 0 0 950722.2 0 0 0 0 0 0 0 0 1349103.5 0 0 0 0 0 1354885.9 0 0 0 1748179.4 0 2138474 0 0 0 0 0 0 0 0 0 0 2548471.8 1580797.3 1424231.8 4594010 1645982.2 812000.3 2234549.2 0 0 0 0 962224 1639702.9 0 0 0 0 2077109.3 1236261.2 0 3857150.6 0 0 0 0 0 0 1481374.2 1038410.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1324343.7 0 0 0 1885695 1640454.1 2663437.9 1892172.7 1823272.2 2021329.3 0 0 0 0 0 0 0 1374250.5 0 0 0 0 0 0 0 1090641.3 0 0 0 0 1433677.7 1998709.4 2358654.7 0 1947147.9 0 0 0 783752.4 0 0 0 0 0 0 4438076.8 2002829.9 0 0 0 0 906781.1 1590762.9 594319 1053567.6 301.988_51.9 C07596;C14445 HLo7;Tris(2-chloroethyl)phosphate M+H+NH4;M+NH4 Multiple NA;NA 301.988 51.9 4;4 302.0197_163.6 0 26770156.3 13037710.3 13746174.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15679569.1 10870757.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8552545.7 15111838.3 22191970.7 25957852 9610070.4 3533815.2 769583.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26628505.8 10119949.1 2345734.6 923727.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15367547.2 11454247.2 9483768.3 10200686.9 6786907 8534038 2408875.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13684480.6 2418518.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33054402.4 21017247.7 13890083.5 7783445.1 6761699.9 3915684.2 0 1377388.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29797926.5 3747274.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25430824.5 9973605 10704173.4 16087295.1 10113285.3 7915082 1278002.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25640551.6 12864782.4 1880510.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15814751.8 8800897 9923461.9 646417.5 302.0197_163.6 - - - - - 302.0197 163.6 4 302.0404_93.6 764279.3 0 0 839294.1 5863677.9 11417437.3 0 0 3170343.6 2103132.6 5198939.2 13391175.3 5538635.7 7033343.5 2470986 755755.9 6494897 2049727.3 7996470.8 10235260 163469 1234996.4 5623765.6 11792804.2 7928058.4 919032.4 2641455.2 2976852 11372783.4 8323653.5 2200693 5303602.9 0 2970223.5 7158020.9 8307275.2 3693579 5594489.5 11832089.3 2329583.7 4541269.4 6929815.6 6306943.9 7047064.9 3419332 7331337.5 9624133.7 10934841.4 1929577.6 2866030.3 4620428.8 6209874.4 29838551.3 34537374.8 2879012.9 3290075.7 2835793.1 3676769.8 4605448.3 3070857 4021911.8 3344536.8 3830991.9 3517461.1 4727431.6 4702654.1 4098706.6 3181644.3 4028536.2 3396561.6 3070650.7 3642897 3317563.2 2577400.6 13033524.6 17801692.6 3060190.7 3185104 4381618.8 3060512.8 3595753.7 4584132.2 3716272.2 4851015.2 3684305.8 2980109.7 3159359.3 2721184.1 2662788.3 2754435.4 3264872.7 3244140.2 2876053.1 4046386.2 3198123 2596660.6 3290830.7 2748693.7 2852399.1 3538245.5 11245588.9 4211333.2 4356998.4 3368152.7 3767766.3 4021134.2 4091547.4 2454314.9 6087128.6 3690699.7 3927683.5 4124287.7 3441862 3392857.7 3511588.5 3372976.9 3088726.6 2825946.6 2907422.8 4705676.9 2987943 2339797.9 3012145.8 2387460 2711402.1 2967853.2 5210534.8 2460440.4 1718880.5 2095663.9 2913787.6 3227659.7 3457561.5 2238232.1 3555728.4 2936765.9 2563102.7 15707924.5 4033443.1 6424207.8 3643077.6 3366270.2 3431429.2 3349681.6 3540031.2 1486563.4 9680459.3 17965022.1 40866875 29053895.1 6759719.7 1677475.9 3041291 1356239.5 4712101.5 4277432.7 5172244.3 2248478.4 8812420.1 5312946.6 3333815.1 7168476.3 4329192.7 3043215.6 3355033.4 3122040.8 3934148.4 4363245.1 0 6574900.8 2141438.3 3847136.3 2228008.4 21069113.9 0 3239105.4 6845660.7 2861552.5 2132853.6 3691484.3 8112475.9 1367985.5 125991.3 2403352.5 6514288.8 4953540.7 7435368.1 1310089.3 5124418.5 2874800.1 2686689.3 5196373.7 4952370.7 3079872.1 603248 2814789.5 2366256 3633920 1318364.4 0 5253618 7852611.2 6961904.7 2775433 927193 0 6740219.5 1966144.2 9596322 1631051.9 5063317.8 5249420.6 8970251.3 4899475.9 2445687.6 9907275.3 3165227.8 2542739.7 3553940.2 4167014 3256720.5 1618431.5 15363102.1 15966185.8 1271685.7 2333771.8 4292770.9 3521273.9 4812515.9 6042041.1 3312775.4 10075025.4 4491113.6 3822963.9 11500952.5 2100459.8 5045746.3 4888404.9 928356.2 6452076.4 3435410 4864219 1975274.9 1012799.2 2758504.5 2441126.7 3464602.7 302.0404_93.6 C16842;C19511 SQ 26180;Potassium bis(2-hydroxyethyl)dithiocarbamate;Bis(2-hydroxyethyl)dithiocarbamic acid potassium salt M+ACN+Na;M+2ACN+H Multiple NA;NA 302.0404 93.6 4;4 302.1021_31.5 0 0 0 0 3779448.8 0 0 0 0 0 0 2055707.3 696264.9 2237756.2 723502.9 0 0 1351623.7 0 0 0 0 0 0 0 0 0 0 0 0 4349638 755392.9 0 0 5837093.6 0 0 0 182388.6 1397505.5 0 1216526.2 2145503.3 0 890294.8 0 0 0 749767 0 0 0 4965708.6 0 0 0 0 0 0 0 0 0 0 0 0 2411477.5 316574.3 0 808129 0 0 1986857.5 0 0 4050562 0 0 0 864416.3 0 0 0 0 0 0 0 724681.4 2757335.9 0 504463.6 0 530100.3 0 0 0 1207326.8 1346208.6 498161.6 0 0 925918.9 0 0 0 0 0 2651981.3 786543.7 0 1142418.4 3067057.3 0 3392949.1 1173631.7 510878.2 935957.4 2175202 2713665.7 958466 0 2178685.1 1014744.6 911131.4 0 1131357.3 0 8816138.2 0 876929.1 989175.6 494176.3 4419693.2 2059844.2 0 810908 2766141.1 2101481.5 0 0 0 1133996.3 1913994 3977188.4 859653.8 1056773.7 0 0 0 1771644.2 941180.2 1951207.4 0 0 1747363.4 733041.8 0 0 0 2621207.6 1008199.9 2240427 751546.5 2528646.2 1684842.2 2164247.8 3646217.9 0 0 0 0 0 0 2058186.6 0 317695.8 8209380.9 0 1911146 246561.5 0 1287310.5 1690902.5 0 5148697.3 792861.1 0 4051936.3 0 860870.4 0 1121794.4 0 0 831767 811100.1 1345445.8 1501439.4 0 0 0 299072.9 0 2780140.6 0 0 4913426.2 0 0 0 0 0 0 0 1454884.7 0 1764679.3 220839.4 3340921.9 0 0 2699055.1 0 0 1068335.8 0 0 2966513.9 0 0 1498147.2 0 3530658.3 0 552958.3 0 787293.1 2319187.7 1218986.7 0 0 365649.1 650462.5 1387646.8 821094.4 1435614.6 0 0 302.1021_31.5 C00814;C01448;C01470;C01562;C02920;C03868;C04197;C04556;C07376;C07817;C09010;C10046;C10047;C10197;C10323;C10370;C10502;C10504;C10521;C10536;C11577;C14536;C16229;C17039;C17045 Biochanin A;Questin;Acacetin;57-Dihydroxy-4-methoxyflavone;4-Methoxy-57-dihydroxyflavone;Calycosin;2-Hydroxyformononetin;2-Hydroformononetin;Indole-3-acetyl-myo-inositol;Indol-3-ylacetyl-myo-inositol;Indole-3-ylacetyl-myo-inositol;Indole-3-acetyl-beta-1-D-glucoside;1-O-(Indol-3-yl)acetyl-beta-D-glucose;4-Amino-2-methyl-5-(phosphooxymethyl)pyrimidine;(4-Amino-2-methylpyrimidin-5-yl)methyl phosphate;4-Amino-5-hydroxymethyl-2-methylpyrimidine phosphate;Procarbazine hydrochloride;Mometasone furoate;Khellin;Genkwanin;Apigenin 7-methyl ether;Geraldone;5-Deoxychrysoeriol;Wogonin;Norwogonin 8-methyl ether;Cypripedin;Lucidin omega-methyl ether;2-(Methoxymethyl)-13-dihydroxyanthraquinone;(-)-Maackiain;Inermin;Melannin;Prunetin;Texasin;67-Dihydroxy-3-(4-methoxyphenyl)-4-benzopyrone;3-Methylgalangin;57-Dihydroxy-3-methoxy-2-phenyl-4H-1-benzopyran-4-one;Glycitein;74-Dihydroxy-6-methoxyisoflavone;()-Maackiain;Obtusifolin;Physcion;Emodin monomethyl ether;Rheochrysidin;Parienin M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+H-2H2O;M+H-2H2O;M+2ACN+H;M+2Na-H;M+2ACN+2H;M+ACN+H;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4 Multiple InChIKey=WUADCCWRTIWANL-UHFFFAOYSA-N;NA;InChIKey=FSUVCZVLSOYPAU-UHFFFAOYNA-N;NA;InChIKey=XKHHKXCBFHUOHM-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=WPWWKBNOXTZDQJ-UHFFFAOYSA-N;NA;InChIKey=HUGUGFBIYQBLCS-UHFFFAOYSA-N;InChIKey=KQMVAGISDHMXJJ-UHFFFAOYSA-N;NA;InChIKey=LYISDADPVOHJBJ-UHFFFAOYSA-N;InChIKey=DXYUAIFZCFRPTH-UHFFFAOYSA-N;NA;NA;NA 302.1021 31.5 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 302.1227_46.9 0 5903178.5 0 0 3561938.7 0 0 7086605 2534443.9 2277719.8 1298851.2 1651010.1 0 0 2092120.6 0 0 5934641.8 0 2114261.9 0 0 0 1449419.8 0 0 0 16760956.1 0 0 0 0 0 0 0 0 966154.7 0 0 0 0 0 1583072.3 0 0 0 0 0 0 0 7660906.8 15010169.9 0 0 0 0 0 0 0 4873740.4 4887831.1 2848273 0 0 0 1788550.3 5911455.9 585878.3 925110.7 0 1111380.3 0 0 0 0 0 0 376801.5 0 0 1151409.1 0 0 0 0 0 1251604.9 8450261.3 2388183 4710148.5 0 643700.7 3712400.6 0 0 5952115.5 1553575 0 0 11318397.6 11308241.4 0 0 0 4060390.3 0 4216568.3 1634724.6 0 12775960.1 2405025.1 0 1899584.9 0 2626843.4 2444712 3539244.8 4384219.9 4462626.5 0 2418921.1 5536991.4 2140611.1 0 486379.1 5419756.1 4026067.5 1933950.3 907851.9 3421046.2 0 3267780.2 0 0 0 3295976.9 2638861.2 0 0 0 2740512.4 834428.3 5059752 798729.8 0 1139140.7 0 0 18843282.9 10085848.2 0 0 0 4746709.3 3228907.5 0 0 0 5735909.8 0 0 5119524.3 787251.9 0 0 0 0 0 0 0 0 0 0 0 1968865.2 6718394.3 0 0 0 0 3130369.8 2883945.9 0 1371502.9 1088792.8 336629.5 0 0 0 0 5933014.4 0 0 5807061.7 0 0 0 0 10787857.6 8270704.4 0 0 0 0 0 0 2521821.2 0 0 1123374.3 0 0 14312476.1 0 0 0 0 0 0 0 0 0 0 0 0 0 2506908 0 0 3660083.5 0 11152019.4 0 0 0 0 0 1388503.6 0 0 0 0 2145843.9 0 0 2890119 0 302.1227_46.9 - - - - - 302.1227 46.9 4 302.1427_85.8 2420971.2 1461857.1 1701373 946606.7 1923416.7 1228654.7 1190210.3 704725.7 1481637.6 924199.9 1550835.5 1057409.6 1069835.2 1027732.8 1014754.4 884100.7 833770.1 922865.8 480016.7 1028859.5 901218.1 1547297.9 1221100.8 1109942.1 1388820.8 746622.3 1647536.3 1202102.7 5232190.7 0 833209.5 1531272.2 719587.3 570074.2 1280443.6 0 668141.8 851632.8 1507443.9 332174.6 900626 593319.3 895337.5 1837033.3 2074889.9 1818718 2131988.3 2620937 423883.6 1004356.4 4631946.7 1453478.3 187794.7 523561.6 864448.9 1826707.5 1483966.5 1453873.4 2205802 2251324.7 3951574.8 1468791.4 2284567.5 1033208.1 4350806.8 1640611.1 1373461.5 1165897.9 1384832.4 1568432.2 722770.9 1091289.9 1302583.4 1603331.6 384443.2 286664.8 966996.6 2493886.6 1306165.4 1539239.9 1959474.6 2297329.2 5016474.8 897541.3 950290.7 1090613.7 695515.7 815036.9 1167409.1 635192.1 1050185.3 1049848.2 814948 1440361.3 900152.5 819659.9 945900.1 944923.6 415148.8 770249.6 1049569.9 537586.7 700004 0 1090810.4 1160506.3 2265283.9 807280 1172234.7 1242699.8 1664071.4 1260837.1 708890.3 1608452.9 1830366.3 2187632 3064806.4 1304657.9 1191125.8 815101.1 855351.7 1664372.7 685642 604384.5 561023.2 786663.9 2730673.1 1466022.4 2503627.2 1954657.3 1459930.2 2238295 1106376.1 837667.1 484678.3 1711697.7 1092776.7 5923997.2 1857441.3 882307.2 594597.8 1413977.3 919050.4 565803.6 1501456.7 1588421.4 404547.6 581526.6 433819.9 1754869.3 356621.6 576481.8 0 1283396.8 1364743.3 0 639270.8 0 1250188.5 846092.3 487843.5 1097453.4 0 416068 0 2016716 455133.9 1762186.4 0 1004006.1 609170.7 535772.6 334232.2 867104.4 760844.3 0 1580574.9 1619673.4 2870000 2149629.2 0 1283230.6 2472469.4 0 731179 653571 0 367747.7 1655864.1 0 1376127.2 2007553.4 1564192.3 0 0 0 895873.1 3887865.1 2736532.4 0 3272042.1 0 0 820380.5 4247627.2 0 948217.7 839281.6 936587.7 933807.9 960789.5 1155671.8 1013400.7 0 990645.9 902757.1 2054495.5 1452519.1 0 1310672.3 1354539.3 845176 913176.3 517112.1 0 2230881.8 0 862711.6 576507.4 0 0 1080180.4 784253.3 534127.8 4859920.4 1257863.2 3063864.9 1468687.5 0 572716.8 1453293.4 1264141.6 705841.1 826755.3 940789.5 1112766.6 1871646.3 302.1427_85.8 C07813;C17573;C18476;C18575;C19705 Beclomethasone dipropionate;Beclometasone dipropionate;Bluensomycin;Metconazole;Quinoxaline;Oxidized dinoflagellate luciferin M+2ACN+2H;M+H+NH4;M+H-H2O;2M+ACN+H;M+2H Multiple InChIKey=KUVIULQEHSCUHY-XYWKZLDCSA-N;NA;NA;NA;NA 302.1427 85.8 4;4;4;4;4 302.1443_245.9 972268.9 403871.8 799615.5 681927.5 483284.2 1053543.2 293199.3 792842.9 1156323.9 688921.7 883542.5 1157971.7 1386278.2 1645711.7 636346.8 1218903.8 788122.4 1405076.3 1091355.1 1014175 1809101.9 866822.1 932668.8 1027308.4 748137 742266 966115.1 1198899.3 858033 0 1811470.2 953120.2 1393726.4 1128625.9 423136.3 1217746.3 1429563.1 1252778.8 1072568 1128444.4 1449200.5 948433.4 185981.7 1531141.7 961759.6 838554.6 1104608 775716.7 952778.3 1042772.2 741749.4 602758.9 456243.6 629375.9 0 742702.3 1075652.9 1284310.1 994570.8 985135.9 718559.8 677402.3 1137722.4 1223324.9 1148856.9 1068039.3 636101.8 763638.7 1094066.2 682908.8 1695632.3 1649991.3 2065230 917530 619426.8 894084.7 1055094.3 1583645 1082618.9 695009.7 342992.8 1163532.4 472312.5 697322 1056070.5 619215.3 1052427.4 1079321.1 1276015.2 801526.4 1288721.8 817133.2 1450451.3 556697.9 905379.2 606965.7 1169632.9 732233.9 1402070.5 931423.2 864773.4 818069 902454.6 0 1354935.2 651828.4 697349.2 1078763.3 815205.7 1132872.1 1122683.9 1020304.1 347765.5 1870540.7 1116733.9 1393505.5 1187391.8 939273.8 973079.6 651320.8 633236.7 1831997 1538905.9 1206906.6 1110825.8 1324900.6 847272.9 1211251 905274.2 470166.4 831925.9 755835.2 975995.9 1552998.9 648795 1305676.6 740897.5 1006825.9 1291356.3 960331.4 439722.6 1805529.8 1141714.5 561067.2 1088772.2 1012761.9 480806.9 709230.9 760910 419357.2 656744.5 1236041.1 716150.8 1460450.8 753365.9 592386.4 1097075.2 1365422.4 845887.2 1703515.9 1016995.1 1331516.5 0 697505.6 0 1327571.1 1583909.8 616246.3 0 601673.8 1144541.9 1026981.7 1086231.2 625719.3 967867.4 0 1232229.9 260460.9 1218992.6 1145944.3 1662434.1 840633.5 1496693.6 876608.5 757337.7 1355081.8 1027082.7 1240490.3 635716.7 1706349.9 1191554.1 853922.1 548431.3 1279754.7 659349.5 562623.4 1158510.6 898766.2 907570.6 1337419.5 987620.1 883014.9 0 0 918787.1 0 608538.2 1126837 1347754.2 785392 1318777.1 474547.3 440304.1 1332788.4 1359097.2 804661 1704631.4 1492199.6 1204241.4 1444729.3 820171.7 467233.3 843618.3 722962.7 0 1185825.3 0 438156.3 332339.1 1528604.6 0 1045288.4 980598.1 1251472.8 534028.6 776702.5 0 1179448.6 0 935180.4 1592158.6 1441089.8 685209.2 1363490.1 1074254 1072508.2 1012751.4 302.1443_245.9 C01677;C07813;C17573;C18476;C19705 Coformycin;Beclomethasone dipropionate;Beclometasone dipropionate;Bluensomycin;Metconazole;Oxidized dinoflagellate luciferin M+NH4;M+2ACN+2H;M+H+NH4;M+H-H2O;M+2H Multiple NA;InChIKey=KUVIULQEHSCUHY-XYWKZLDCSA-N;NA;NA;NA 302.1443 245.9 4;4;4;4;4 302.1811_84 6980225.5 5529413 8303323.1 5285404 5929272.1 4895630.3 6154591.3 4278885.2 3837581 4062736 6350737.2 3926584 1811263.5 5840277.3 7859751 3139061.7 2518445.5 6618764.3 2496279.6 7208574.5 5678911.5 6433185.4 3858710.5 2175388.9 5412678.2 9768766.2 7830581.4 5664980.6 11474764.1 5800908.1 4746049.7 8197528.9 1556638 3195925 9209102.5 817673 1533735.3 5011600.8 8249762.9 3488856.2 269016.5 4402787.4 7421122.2 5645961.6 5401776.4 8036101.6 6992053.4 8300499 4745862.2 7186099.4 8785037.2 7181441.3 9092285.7 12360638.8 4366256.5 2262781 1835886.6 3764080.8 4419578.8 5576810.8 7885427 8559004.1 7153798.7 4186104 9492522.7 7374070.8 10670428.4 4504107.3 6966789.8 7631605 5019183.4 4556222.4 6232973.1 6838845 11362102.6 6822832.5 3505805.9 8334031 4500264.5 7194737.1 2811339 6948927.8 11642250 5776342.1 4147432.3 8877975.5 3794633 3810546.4 5902611 2292713.2 2751026.9 1166284.7 1954723.8 4954420.7 6247857.2 3934282.8 6254512.7 5581185 5426106.4 4345883.1 5211839.7 6849296 7097635.7 3881973.6 4336438.6 3029187.8 6087728.5 4310278.1 5128329.9 11209613.6 7860521.9 5305382.8 8464107.6 6142674.3 8854741.5 3214837.8 3939179.8 2436301 3976122.8 4211733.3 3477047.4 5733425.8 2885006.3 5941959.4 4851067.6 5283023.1 13069793.8 3616386.6 3744706.6 4566606.1 2958857.1 4235895.1 5382914.2 4750559.7 2882421.4 3860889.1 3645914.1 10341236.6 5664402.7 4453946.6 5117909.9 3424269 4260686.6 3441872.4 6598266.2 11994728.1 9060277.4 11243902.4 10834078.1 7669240.4 12804006.6 0 4823583.5 2836209.8 6431023.5 553330.3 2664558.8 2842942.8 1950245.1 6472663.9 5049800.6 873975.5 3107317.7 3084606.7 4797195.1 5353581.6 4838730 6018250.9 6074424 6002403.3 4945848.2 5009385.7 4492212 12956731.4 1622997 4971066.8 5191266.5 6872276.8 5317320.6 12122870.8 8272720.4 3213548.9 5926489.2 4480546 7493927.9 5043777 4241493 3819382.6 6469456.6 5958412.2 5958121.9 6226234.8 4977962.2 9578087 6073795.7 8246958.3 5868639.5 4241856.5 6797941 6681048.2 6591942.6 5408217.5 6107488.3 4966264.9 7828437 6876262.4 9277115 9748581.4 6091803.8 3153215.5 5235673.8 5352240.3 6358481.8 9767297.8 6169117.5 7188925.6 6851808 6026148.1 4402714.1 7902549.1 5134206.7 10822906.3 7988193.4 6358566.6 5551624.5 5251036.5 6145209.4 5418565.1 3610950.4 6261883.4 5622751.1 5602644 2711892.4 2162893 16845519.2 3455439.9 3265109.7 3620572.6 2428895.8 6259373.4 3418089.4 5904641.4 3085503.5 2929262.7 1224283.4 3556408.1 1914277.6 302.1811_84 C10140;C11956;C11971;C19780;C19783 Cucurbitine;Avermectin A2b aglycone;Avermectin B2a aglycone;(R)-Piperazine-2-carboxylate;(R)-Piperazine-2-carboxylic acid;(R)-2-Piperazinecarboxylate;(S)-Piperazine-2-carboxylate;(S)-Piperazine-2-carboxylic acid;(S)-2-Piperazinecarboxylate 2M+ACN+H;M+2H;M+2H;2M+ACN+H;2M+ACN+H Multiple NA;NA;NA;NA;NA 302.1811 84 4;4;4;4;4 302.1958_36.3 2067546.1 7843363.7 1747197.4 3084791.5 4488965.1 8662211 7649710.4 2519376.4 8913624.6 18625651.3 7824517.6 3419155.1 1954199.1 2651431.1 4653988.3 3593479.3 5141165.3 4802336.6 9670875.9 5785246.2 10552064.4 8005914.5 9534849.1 3635270.9 6024852.4 0 2395523 8530859.8 13060668.8 4155615.7 3460855.9 4191419.8 4216193.4 8872766.5 2046480 7486056.7 3016926.1 6703613.8 4068838.9 5175948.5 2848647.6 2559319.4 7759978.2 7141855.2 12169733.9 8937697.7 3996174.5 3453851.9 2274159.6 1765811 5821769.5 17171243.1 4317215.5 5009990 3468974.3 4277606 9638268.3 9127489.9 4169402.8 8180805.8 8568262.9 9820051.5 295002.3 7214426.8 7383240 6118418.4 5707740.8 7878929.7 7185205.4 63736.4 4808096.1 10125377.3 8015920.5 9062546.3 371856.5 2819797.4 4026569.2 7589672.9 3737793.4 6830313 12554362.5 5866633.6 5587807.6 3905503.5 6003888.5 6573800.5 5302149.7 5197981.1 8749846.6 5247884.6 3690020.3 8045664.2 2142456.2 4953401.4 603879.4 1789964.1 9557148.9 342788.7 270217.8 6871546.9 13604567.1 552191.1 355404 5466001.7 10007733.6 10790506.8 3553927.7 7138263.7 4531456.6 4970137.2 7198342.8 2450529.5 9973751.4 6721897.4 5158237 8869121.6 5422140.7 2795128.7 7722644.1 7400539.6 6209095 5764159.1 2058459.9 382988.7 6896089.3 4407494.4 484604.7 2854649.6 7815007 7708185.3 5015767.9 10197542 6878047.5 6162048.7 5936989 9248340.4 2157594.4 670028.2 8477578.1 3767407.1 8024907.4 8098078.6 8547240.9 3770534.3 9989291.8 8229018.7 2618272.6 561232.5 15003499.2 6448584.7 1256196.7 805743.8 10117274 1144463.6 10209192.2 3327938.8 7760891.2 4997782.9 6051537 7486371.6 11452770.9 12135617.6 1565959 2963797.6 10420031 9194975 9320866.8 8498300.4 6779369.9 6171135 1061116.6 11049499.3 8889415.9 838700 790226.9 0 3343294.5 6145011.7 9805833 6996111.9 8807914.7 5202419.6 8972561.1 4384405.7 8435011.8 2952138.6 6173340.5 891002.6 2348452.4 3380540.5 2152589.7 4700661.4 8899468.6 8261490 10892257.7 4166512.8 1441439.7 0 3687922.2 9514335.2 0 0 2534100.6 8593710 6824676.2 3128911.4 8623176.1 4882499 8066897.7 7661843.5 8509463.4 8496137.4 10363604 2697928.5 9306287.3 9600631.3 8830876.4 14527376.9 1937653.2 7873321.4 7377387.7 10479660.5 0 0 6347155.8 7737691.6 0 8398062.5 6349312.6 5045718.3 7322104.1 6674774.4 4002085.4 7842931.5 460961.9 6591372 6864123.4 2857290.5 8752307.3 7891001 3609146.7 4991226.4 2482429.1 624760.6 0 6202766.9 3231998 302.1958_36.3 C11296;C20600 N-Acetyl-leu-leu-leu-tyr-amide;NAc-L3Y-amide;Janthitrem B M+ACN+2H;M+H+NH4 Multiple NA;NA 302.1958 36.3 4;4 302.2149_25.3 45561552 40000022.3 29701334.9 24810551.6 66701610.1 97952821.8 71845918.6 64523240.8 100680327.9 212091615.7 71657993.1 94765948.3 86910280.8 49480110.7 85542105.8 54077157.3 55601121.4 79331700.9 91805980.5 73502950.2 110348557.8 157959133.7 64727010.2 70606058.8 68600822.4 25220399.7 23507670.2 72617679 141415484.9 67440463.1 63873087.7 61569779.8 51256450.1 95829577.4 59914786.3 45404669.3 80467171.1 71006588.4 44553702.2 123188589.2 73293824 104867426.3 93911725.5 70810486.9 193811739.2 113648873.6 60992510.1 41198188.5 28220973.2 24988329.2 44714009.4 38004671.3 18701932.1 21631461.8 95719372.1 86607869.6 88253847.2 98091645.5 80841089.9 73030435.1 47115598.2 63252498.1 89033555.5 89653779.8 53398289.7 99072959.5 38156710 68321745.7 88128526.6 184886308.3 54128374.3 101539228.9 106783577.2 155713042 18061744 18227499.6 72299708.9 114539994.4 59128868.4 96717677.3 85049834.2 83629857.4 40746386.3 54582835.7 101036108.6 36523893.9 103436206 38677712.3 85899378.3 145044392.6 34307434 96582614 27723423.1 135067043.1 58181233.2 65453314.1 77287193.3 19146689.5 17241268.7 40641705.7 27568061 6130082.4 4808404 59363620.8 116730360.6 104276491.3 112732823.9 71568650.2 126570086.9 115039878.5 95590337.9 52130437.7 111376517.1 39052579.3 82664624.3 102719149.9 67948978 61349749.5 75608723.8 131736944.6 33433928.6 100260510.1 66138322.5 9791575.1 109501295.9 127363522 55900105.1 47557610.1 61784842.9 109397720.8 75994825.7 117430090.3 66095192.8 68254271.8 74634165.9 81792345.2 85699897 82798332.5 124451627.5 138882091.8 64897189.6 133563773 33709413.3 36864497.6 71280751.5 112206528.5 5495353.1 11546508 28741469.8 32313383.8 16755559.8 11962062.1 47992224.1 43235884.1 67008454.3 50258385.4 73735530.2 51568691.7 44862459.3 73189991.8 89045308.7 53510185.9 48589063.5 104277665.9 98857282.9 178003275.6 98289982.8 107637546.5 66360680.6 74799647.2 89916199.4 126490511.5 67883619.1 15257523 12008567.1 66279656.8 56414374.3 61738224.5 163022084.1 80070325.7 86448250.3 156462545.2 102193203 97010340.1 91498942.7 95442667.9 134576703 103215267.7 123484727.3 59116277.7 44501760.2 77646970.4 76367402.2 99949066 124950844.8 76398602.9 20768676.9 21906615.4 33459947.1 31170833.5 8650836.2 10431659 146087991.2 81856528.8 83176223.4 171959653.2 92310060.7 69014314.4 77598052.2 64234328.6 67489280.2 78094595.9 106933873.7 43016038.6 84518247.2 105396123.5 101567619.2 114866462.7 66220584.5 93503350.1 121944075.5 93843773.6 7544036.8 8151421.2 66857138.4 91995723.9 80387363.6 79049634.7 75396487.4 73825171.1 129115704 84151201.9 95452595.4 74468105.7 0 119585223.4 77333981.1 106514594.9 76230016.9 71605181.6 15482377.4 74902845.7 94854327.5 8524731.6 4989125.8 32512081.1 43137898.7 302.2149_25.3 C20215 Homocapsaicin;Homocapsaicin I M+H-H2O Unique NA 302.2149 25.3 4 302.2196_26.5 0 23682616.3 20371610.1 19675745.9 0 0 0 0 0 0 129189653.1 0 0 0 0 0 0 0 78826471.2 0 0 0 0 78823105.2 0 23718315.3 23416314.7 31016417.4 0 169647154.5 0 0 99089119.3 0 0 97904612.1 76510551.2 0 0 0 0 0 0 0 0 0 0 0 21686154.8 20208643.8 31041337 34582188.9 30854041.5 31313188 0 0 0 0 0 0 0 76757914 0 0 0 0 0 0 0 0 78936137.4 0 0 0 33086716.1 32054277.3 0 0 0 0 61231308.4 0 0 0 0 0 0 0 0 0 0 83069787.4 0 0 0 0 0 31363240.5 26197992.8 51087365.7 27313959.9 18469594.9 18821070.6 0 0 0 0 0 0 0 0 0 0 0 115659433.2 0 95893295.1 104022503.5 0 0 0 127208137.1 0 17929230.5 0 0 0 0 65321148.9 0 0 27386205 0 0 0 29821674.8 0 0 0 0 0 0 0 0 0 0 19345927.6 18672217 31389203.9 28172087.2 21739124.7 19039537.2 0 78501097.4 0 0 0 0 0 0 0 0 79927323.6 0 123834750.3 0 0 0 113281644.8 0 0 0 0 28068407.5 19749703.8 151042755.9 114182090.6 0 0 0 9563076.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20048032.9 24837062.7 33488846.8 34219643.6 26144934.9 22592965.2 0 0 0 0 0 0 0 66646238.2 0 0 0 0 0 0 0 0 0 0 0 0 21470845.8 22320490 0 0 152472130.8 0 0 0 0 0 0 0 0 0 0 0 118387514.2 0 0 0 0 24493878.8 21451081.5 38004313.9 0 302.2196_26.5 C00777 Retinoate;Retinoic acid;Vitamin A acid;all-trans-Retinoate;Acide retinoique (French) (DSL);Tretinoine (French) (EINECS);37-Dimethyl-9-(266-trimethyl-1-cyclohexene-1-yl)-2468-nonatetraenoic acid (ECL);(all-E)-37-Dimethyl-9-(266-trimethyl-1-cyclohexen-1-yl)-2468-nonatetraenoic acid;beta-Retinoic acid;AGN 100335;all-(E)-Retinoic acid;all-trans-beta-Retinoic acid;all-trans-Retinoic acid;all-trans-Tretinoin;all-trans-Vitamin A acid;Ro 1-5488;trans-Retinoic acid;Tretin M;all-trans-Vitamin A1 acid M_[+2] Unique InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-N 302.2196 26.5 1 302.2327_29.3 10217952.7 8640590.1 10315399.1 4543174.3 12342035 31670845.2 14385135.9 5287921.4 22538982.9 20384429.5 15400692.7 22167603.3 6233602.1 8767922.1 15615246.6 11208971.9 5900143.4 17531769.9 32042336.4 12265941.5 7252828.9 25069378.2 13522703.1 11452083.8 16243245.9 14586089.4 11538984.8 36198959.4 25566079 24464163.3 7987602.5 7426154.7 25293651 3553348.1 37693672.9 12448270 16097103.2 17671847.6 7027889.5 9472174 20306642.6 22272803.9 23753285.4 5696223.8 18450783.6 36600675.2 11904515.9 9777363.7 3063862.6 5638086.9 22622050.3 14649992.2 16795796.3 9152461.7 24570031.4 28667452.8 10177169.9 13206346.7 16845422.3 14535959.1 30165429.8 21809382.3 28253042.3 20035430.2 29869038.5 24292619.3 12041913 8296446.9 21086188.8 12874683 22513162.1 18390468.6 16089466 22152539.1 3298582.8 6324916.2 27641381.8 18127445.2 9552182.6 19274513.3 3628007.1 13589334.8 40866632 2624429.5 17483304.1 10484693.6 15490247.9 15424337 24972837.9 7102386.6 11073571.1 2978734.9 7951007 13584906.6 3085899.9 8184716.1 13112596.4 2260734.6 1304080.9 24507960 10100531.6 3573591.9 8980593.3 15177705.9 10072648.6 6397562.9 14028685 26178431.4 6138957 19916332.1 26762793.3 14044355.1 25054687.9 8391958.1 8574223.6 20099583.4 18383510.3 6205332.4 26012705.2 11494088.5 32878077.4 16449945.7 9947028.4 10815040.8 9352955.9 13596467.9 15652891.2 9442836.1 5622337.3 10585749.7 14843745.4 28337360 30641960.8 29684435.4 14186405.7 22895805.3 11092032.3 4372762.9 11042213 47982011.4 14478432.7 23054149.6 32252473.2 16768165.6 14937423.9 11614590.7 6172388.2 10834255.1 12979315.1 10137861.3 10830016.6 3650862.5 14765114.2 7674504.9 16189820.6 16618341.6 12471085.3 12851916.3 10765286.6 14240549.1 22686136.1 23255232.3 44656618.5 6356005.8 21303160.1 57539246 15033502.9 18654437.6 18948965.1 12449073.1 24515976.4 11325640.9 18195996.9 15525939.4 2483967.3 0 4799166.8 9243453.5 20331086.9 26767820.9 23732393 23421309.1 17073691.4 12216199.8 12875340.7 13546172.4 24025463.3 9006986.3 16032008.4 16182106 18989208.7 11534257.8 11297268.5 14452854 23949906.1 22768554 17552312 11851232.5 14865658.7 16384114.5 11624481.5 2422731.1 18065589.3 29943998.9 17423380.3 24531623.9 22244271.2 10553293.6 16593053.2 23949633.5 12596615.9 15983447.2 41549960 6381495.4 17980592.9 6098176.7 23428791.4 14715118.6 9205605.4 19925131.2 8844383.1 26559681.4 14516494.6 0 23495235.3 21706174.2 6893517 15469322.3 13230026.7 19947064 11240367.7 23821693.1 14444862.9 22953143.8 17636911.1 10479980.2 25389748.8 11885762.7 27565375.3 17626157.3 11509054.5 17547272.5 2891697.6 0 0 12133988.4 16869693.6 302.2327_29.3 C12290;C12296;C16505;C17714 Ethyl isovalerate;Isoamyl acetate;(10S)-Juvenile hormone III diol;Heptanoic acid 2M+ACN+H;2M+ACN+H;M+NH4;2M+ACN+H Multiple InChIKey=PPXUHEORWJQRHJ-UHFFFAOYSA-N;InChIKey=MLFHJEHSLIIPHL-UHFFFAOYSA-N;NA;InChIKey=MNWFXJYAOYHMED-UHFFFAOYSA-N 302.2327 29.3 4;4;4;4 302.3053_24.4 4566434.5 15088504 7562527.9 5638455.2 1148449.3 0 1065934.7 638330.2 760806.5 0 0 3186019.5 2184534.9 712845.4 379990.7 683528.1 1129001.8 1468579 0 1589259.3 992433.8 639979.8 744867 1106650 844578.9 5110981.3 8527962.8 0 658703.5 600896.8 863273.9 662535.8 696234 0 807975.9 258995 637992.9 0 657038 1825171.1 352879.5 780103.7 649372.3 1440748.9 624029.8 828379.6 802022.7 763997.3 7846721.7 5357840.3 15271444.1 15219229.9 9430163 6622141.7 0 0 440358.2 350341.7 455479 564393.5 1210980.2 1336682.9 873353 824466.2 487221 1714353.7 615307.9 422593 1338170.2 732942.8 2309400.2 0 1550317.4 629071 10678218.4 5263966.7 2399292.1 394414.8 604091.3 1852045.3 334078.1 1425767.7 904098.2 1120925 0 892615.2 0 786739.8 821922.8 743042.1 1398105.7 271978.8 792954.1 856250.6 726418 748142 0 4126979.9 5341310.5 13470737.5 12690299 7215180.5 4451247.2 0 769905.6 637135.6 1293780.2 2464184.2 616326 2793767.7 1285989.2 406819.4 0 631095.3 488298.3 632657.7 0 575773.7 1654243.5 452282.1 1243174 0 1025524.4 3255110.7 560411.2 2084434.7 834705.1 588456.7 655121.3 1569237.6 1825890.1 0 1806417.2 1069431.7 1305386.6 0 3658815.2 0 594700.9 551542.8 578376.7 827182 825057.9 907682 780724.7 2777251 9546036.6 11649875 16079787.3 12776532.2 6597461 7330547.3 253234.1 928425.9 508092.5 470330.2 575095 1020622.6 1427401.2 1431305.1 404764.5 989149.5 0 523946.5 431607.7 569337.8 799691.4 1047738.4 0 204177.4 384136 329618 1209994.1 8522668 4121190.7 0 411755.4 3529640.3 0 0 0 482090.2 321618.8 316546 1664067 644860.8 0 0 0 0 1606027.2 398423.4 0 2128414.9 435009.9 465808.5 11322832.5 7028446.5 12384022.5 14852547.2 2726414 3056467.2 1289458.9 423565.7 0 0 512653.1 783731.1 0 0 534903.1 523184 0 600986.5 0 317280.6 0 1037920.1 848645 841485.7 0 625257.8 10532188.9 3321389.2 637661.5 698259.3 1180857.6 1100212.1 991179.1 1050982.2 1153288 2433265.1 608696.3 464401.6 0 1952343.7 978394.8 0 0 1063224.2 1044575.4 856459.3 667579.1 5426029.2 6067842.8 13220753.3 3870340.7 302.3053_24.4 C00836 Sphinganine;Dihydrosphingosine;2-Amino-13-dihydroxyoctadecane M+H Unique InChIKey=OTKJDMGTUTTYMP-ZWKOTPCHSA-N 302.3053 24.4 1 302.745_59.3 3098252.9 37551697.7 30152539.8 30490059.8 5549025.3 2682897 1327261.3 2000548.3 2319910.3 1879649.9 1185634.1 1536992 1937466.6 4284589.2 1331496.5 1611999.5 3148458.3 4088127.4 1706253.5 1884718.1 2321733.8 3078079.2 2491917.9 2295382.4 3483000.5 31769617.7 31474002.1 11706949.9 4537173.8 5419446.1 1890814.3 1677439.1 2932199.1 1577259.2 5704884.7 1609086.9 1739211.4 1626784.4 2009600.5 1540169.3 3344142.1 3480412.8 3584745.3 4197027.4 1646388 1622816.4 1760973.3 2347168 29547656.7 31715018.7 29781672.9 32550595.7 33704447.4 31585596.5 0 5004131.8 185347.5 208748.2 4880631.4 6490069.5 2338006.1 8908806.8 2764625.4 2751944.3 4520333.2 4123277 2065965.9 0 3642800.2 4771844.3 3111039.5 2384983.7 0 2505588.8 32129512.7 31936183.5 1074417.9 1020554.6 0 2595003.5 0 7886492.9 12329898 88953.2 1406446.8 487500.3 78982.4 3399563.4 412547 2281422.3 6628567 0 11313838.7 6939854.5 1931121.1 0 1267657.4 28360439.3 25247789.7 29730922.6 29438057.3 28432939.2 28458250.2 3096887.5 1513250.9 1642987.8 4365281.9 2781349.4 4936227.8 5822804.9 5164431.9 1545852.5 3496364.6 2027618.9 7629617.5 2427258.5 1689857.8 3225410.9 2546311.6 2015914.7 3484116.2 2262678 4097133.9 29089661 1871440.5 2079571 11474692.9 1812636.5 1743554.4 1836478.3 2126701.3 3034396.9 2360118.8 2139352.8 2283249.4 4032568.6 1725712 1825153.7 1690830.4 1471603.6 1713844.1 1831054.9 2246831.2 2030848.4 2813217.1 3855812.5 36851070.3 39038666.4 38715968.8 31043883.4 29308831.7 25867678 6216633.3 1699511.9 7761546.6 3490959.9 4113791.1 1769188.3 5995245.6 4939441.2 5902814 3647855.5 1322011.6 1629326.1 5437683.3 4377186.1 1937587.8 2478976.2 1818371.5 6114799.3 3475206.8 800053.7 1158900.4 35074997.3 28006812 868324.3 1098461.6 947024.3 2145085.8 5674097.9 1885869.2 2049169.1 1681425.8 1431938.2 2900323.6 2357665.7 1284159.9 3811715.2 1200329.3 1605166 2498776.5 1781322.5 2763141.4 2972767 1481420.6 1703956.5 42919259.9 27816740.1 28196902.2 26531338.5 31784623 32271035.8 1526566.4 6936013.4 1383411.8 991440.4 3332282.4 877946.1 1989066.9 1185798.3 2205535.5 4303187.4 4173102.1 1371407.9 1828201.6 5059877.3 1733778.5 2904143.9 2399505.5 1925293.2 1450262.2 4252802.7 32241229.3 31528957.4 1248913.7 1681061.3 4846893.7 1304944.8 1583403.5 1344377.6 1368293.2 14327243.8 2011263.3 2294047.1 794150 2404873.5 2204615.3 1790889.8 2364422.4 1887798 1121313.9 4308251 1752740.2 29528712 30566569.5 27227414.8 1159896.4 302.745_59.3 - - - - - 302.745 59.3 4 302.8815_59.9 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 1182186.2 0 0 0 0 0 0 0 6491199.1 0 0 0 0 0 0 0 0 0 0 0 0 920273.6 0 0 0 0 0 0 0 0 0 0 0 1969628.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 594446.8 0 549456 4328677.1 0 0 0 754393.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1178587.7 0 0 0 0 0 780415.5 393587.4 0 0 0 1575133.4 0 0 0 0 1107379.1 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 760623.1 615356.1 4547185.1 0 0 0 0 638869.1 0 0 0 0 0 0 0 7161832.9 558271.3 0 0 874036.6 0 0 0 0 0 1503690.3 0 0 0 2152572.3 0 437911.8 0 0 0 2476411.3 1043135.3 0 1319929.6 0 0 0 0 0 1076418.8 0 7055381.7 0 0 0 814821.3 734069.8 978205.1 0 0 0 0 1450726.8 2102925 8788804.5 0 0 0 0 0 0 841709.5 0 0 0 0 0 2959757.7 0 0 0 0 0 575346.5 1574594.4 0 0 0 0 1299894.9 0 0 302.8815_59.9 C07294 Methylarsonate;Methylarsonic acid;MAA 2M+Na Unique InChIKey=QYPPRTNMGCREIM-UHFFFAOYSA-N 302.8815 59.9 4 302.9049_59.4 4820763.3 14186803.2 30958381.2 20985376.1 8351322.2 5578964.4 3654227.3 6939923.2 5847606.5 7734181 4491562.6 8481043.6 6111062.2 6738154.1 5131692.1 4331375.3 8182958.8 9470418.6 7531173.1 5427841.7 6948894.1 5307780.4 4350880.1 4589663.1 5051802.2 21059950.3 20805469.7 12724680.4 5502664.5 2723987.2 9307141.8 4211968.2 6318481.1 7349565.3 3530074.6 3750399.1 4465008.8 5076540.4 8653288.6 8292589.2 3544250.6 5196139.2 6026159.3 6939884 3715227.5 2231464.3 6884479.3 5646790.9 11291134.9 10828228.1 22387585.7 21978045.9 17484888.8 17613286.6 5403604.6 4786078.6 7362856.2 5090190 3448924.7 5866776.1 5459319 4644881.3 4492985.1 3847953.8 5286547.7 4446089.9 5204108.6 5656290.1 5303201.2 6123148.9 5801119 8920986.7 7358275.2 4279563.1 18184902.3 24666854.4 4083507.3 4719201.3 5451618.4 4119014.7 7223897.8 3756615.4 4533087.8 6836829.6 4844334 6694670.1 7230339.2 5671042.6 3938929.5 7490014.6 3135776.1 5274682.4 11334168.3 2946957.9 4924435.9 7644524.2 7355348.8 17375503.3 9929661.6 28543311.9 26948084.4 24323730 9926556.5 4866223.6 4512728.8 6005918.1 4493153.9 10519621.5 4336753.5 6029605.6 5405699.5 5491792.1 5580602.1 9125494.6 6277295.8 6437495.3 5869722.6 5580368.9 7663304.4 3536550.2 5513946.5 4978490.7 8209996 10049619 5759101.1 6565875 6143989.4 6329661.1 4572838.3 6094149.8 6026895 6582176.3 7965227.5 6851463.2 7081687.8 5490910.4 4415165.5 2764029.8 4433814.3 5518735.6 7093764.6 8348635.2 6121394.9 4903912.4 8702186.4 3739925 14425609.7 22149701.2 30600416.3 26204222.7 20224792.6 18389553.8 9373297.6 6389374.6 1775585.7 3203788 3056578.6 6145161.1 14386812.2 4794703.8 7778376.6 8464537.2 4861390.2 2871676.7 3572449.2 8623172.2 5703052.3 4710867.2 4685768.8 1417039.7 4751852.8 4423886.6 5835824.1 14557909.6 20798823.7 4776083.8 6590781.8 4645865.4 3006147.2 7842317.7 4866768.5 3189703.8 5861017.3 7192808.3 8069240.2 9945385.6 4022735 7879647.5 8230511.3 4657740.5 3145186.6 8149349.7 10469044.9 13567941.1 4760019.9 7791772.2 18791815.4 18713546.5 18792536.1 18064530.5 25070887.6 23583950 1956979.2 3839182.6 6212371 5086413.8 3296441 4278432 4728061.5 3907133.5 6100835.5 3442772.5 12188491 3004346.8 8550332 3204687 9224750.9 7424037.1 8955441.9 4833505 7997752.1 6432749.1 17582008.8 16960052.7 4401400.8 8988776.3 3733150.2 5125401.3 5799651.2 7968234.2 9619474.8 9639832.2 8031596.6 3777696.8 0 5840591.6 10877359.4 8144491 4638117 6265463.7 1818035.1 3426279 9249214.7 23232852.7 15387522.2 8782626.9 2837233.4 302.9049_59.4 - - - - - 302.9049 59.4 4 302.9142_128.2 3963549.1 0 0 0 2939891.4 2637706.2 943139 5839996.8 4084647.1 2830107.7 5427460.5 0 2950060.5 4086554.1 1829304 2696426.4 0 1273970.5 0 6654980.2 855175.2 3070080.2 0 672136.1 3027302.1 0 0 4019207.4 0 0 0 0 0 0 1988929.2 0 0 0 0 1417453.2 0 3858479.6 0 2537410.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3970909.4 2596338 0 573964.9 1596272.5 1407879.8 3433282.2 5714010 5701264.3 4058344 0 1579106.7 0 0 3363874.2 0 0 6322485.1 0 1887063.6 2523927.6 2049074.6 3454428.3 4018630.9 0 0 0 0 0 0 0 2985126.5 0 3388706.9 0 0 0 2049449.5 0 0 0 0 0 0 2201829.7 2380354.7 0 0 0 0 0 1588507.8 0 1791992.1 0 0 0 4157339.4 0 0 0 0 2282709.4 0 0 0 0 0 5013597.2 0 3089695.5 0 0 0 2726518 0 0 0 3250856 0 0 1198688.7 0 3373094.3 0 0 3148776.1 5094900.9 0 0 0 0 0 4317670.1 0 2306251.5 0 0 2107892.9 0 0 0 0 0 0 0 5330044.3 0 0 0 0 0 2519805 2085952.2 0 0 995334.5 0 0 0 3875359.5 0 0 0 0 0 0 1907901.7 0 0 0 0 0 0 0 0 234978.1 0 0 0 0 0 0 0 2616599 0 0 0 3135784.4 0 0 0 0 2558058.1 0 0 0 0 0 0 1158080.3 0 0 0 0 0 0 0 0 0 0 0 0 0 2891985.7 0 0 0 0 0 0 0 0 0 0 0 0 0 302.9142_128.2 - - - - - 302.9142 128.2 4 302.9377_26.8 0 0 0 0 314129 0 326643.9 0 0 309081.2 0 367035.2 345937 374276.2 351837.2 0 7374997.1 2493364.6 3269940.7 0 0 4051274.2 1364427.1 0 364450.4 0 0 0 3431118.4 1431769.3 2676912.1 3177400.6 410707.8 5787339.1 0 2200363.6 3040383.5 370991.4 357432.6 423488.5 2069685.2 3170496.9 452147.1 419821.7 422241.4 410186.1 436519.8 2717150.8 23047810.1 11599618.5 12947806.3 488197.4 485034.1 454725.4 0 503572.2 537480.5 518455.6 0 507376.8 2026877.2 0 662380.8 517395.5 0 533184.5 0 0 0 551945.4 0 590847.7 4953044.7 569930.4 0 500669.8 0 3624866.1 605103.1 0 742075.2 560229.2 0 2878578.8 4651475.1 584073.3 614667.8 3935002.7 556847.7 567117.9 602059.8 3853611.4 6291293.6 3323285.2 3110801.1 4647153.5 603273.1 19617900.4 19261275.1 546171.1 18383784 0 23612133.3 703033.8 697216.8 662454.9 642672.6 647140.6 675322.4 2915235.2 634832.9 593971.7 3576864 666283.1 634217.9 3499397.3 2469856 662970.3 3059555.5 0 628085.6 717094.2 642337.8 0 2195269.9 2879672.4 2510062 705056.9 5202274.4 0 616530.1 701023.3 671408 655139.6 3930240 668358.3 609567.3 634334.8 633476.1 0 628852.6 3099839.9 619655.5 3875117.4 4489374.5 641013.4 0 0 10309346.4 0 0 0 0 0 0 0 0 0 0 0 8053367.8 7045261.7 0 0 1387903.1 8389873.7 0 0 0 0 0 0 0 0 0 1541436 5463028.3 3492946.1 12812661.3 0 0 0 2908383.1 4005557 0 5366539.7 0 6317176 0 2100628.4 5745758.5 0 0 7559918.3 0 0 0 0 0 0 0 0 0 0 0 0 1407745.3 0 5431375.4 0 0 5250027.5 0 2800389.5 0 3055560.4 0 8131595.7 0 0 0 3099405.3 0 11951401.8 2522080.8 5878006.9 0 0 0 3979636.8 0 0 9024833.5 3610138.3 0 0 4373216.4 0 4287907.4 2058856.1 4272675.5 0 0 21782828.5 10812659.9 0 0 302.9377_26.8 - - - - - 302.9377 26.8 4 302.9869_51.8 7916271.2 28259620.7 35225395.5 31149309.5 6970763.3 5963366.7 11210822.3 9295993.3 5704312.7 4801244.8 10340798.1 9121082.6 6993320.1 7253909.3 9632655.2 7905095.7 5686720 4566328.2 5254803.5 5343421.2 5655439.1 7606521 9520659.9 9313247.4 5299053.2 35336071.2 35158036 15014633.6 6427791.9 5018210.5 5755380.8 5147542.6 5676640 8474925.5 2809178.8 8178476.8 5300553.1 6623838.9 9711299.7 4802342.3 4565040.4 4571164.5 5299773.4 6944788.1 7037413.3 7985402.3 5784283.7 4528102.3 32927641.5 31132152.4 22440995.1 26699984.4 17179795.1 17939394 6668872.3 4780380.3 8940130.9 5741047.3 10405821.7 10794608.8 5090787.2 9326771.3 9690379 11521494.1 9100861.7 3809097.4 4283681.5 12239762.7 8219060.5 4814980.9 4669864.8 5778441.9 5063352.3 4884370.4 26342284.2 43642596 5733522.7 9454532 5538643.8 4791583.8 6194206.7 10913307.9 1120667 8253339.9 8924332.6 6846148.7 3831824.4 7783583.6 3089541.5 9908368.2 6134411.3 5346161.8 17616831.6 5197553.8 5499531.7 7872556.3 6098201.3 25170849.6 40035896.6 24487452.3 32457070.3 32576117.9 30419224.8 9717350 6485803.7 10676335.2 4870720.4 5666288.2 5979858 4651042.4 8379602.4 9318665.5 5909230.5 7964362.1 5552981.3 5501335.3 5679454.3 8974519.2 7654761.3 5441952.3 7114292.7 5420100.3 5383497.8 36504790.2 4537963.5 4279668.1 0 7659119.1 9377355.3 7831003.3 8994779.1 5848934.4 5119618.1 5600386.9 5009618 9191142.5 9262101.4 0 7460755.9 8063570.8 7311607.4 4329203.9 8664933.2 6922706.8 5690508.7 8367556.1 12731839.6 31537704.5 41689815.3 27937931.5 24038962.4 28074947.8 11411925.6 8370464.7 3419113.3 7003477.3 5152891.8 9782163.6 12032689.3 3722952.8 4105451.4 2806310.6 7531729.2 4502122.9 3281043.4 3347283.3 5663674.6 6216834.5 10500036.7 7930374.5 8641565.6 6416645 9461263.2 39632277 32457497.6 6383560.5 4316672.8 8832177.2 7594267.6 6296117.2 5321301.7 6626219.7 8969159.8 4532414.7 9810670.1 6239382.1 10268014.7 9492688.1 11725332.5 3674042.8 6778673.2 8510760.9 5075588.7 6721059.8 5383893.8 8030626.3 22908410.5 32911502.6 35632478 32691461.8 32628055.1 30891989.7 4214880.1 7421946 9376403.3 7240354.7 7751345.8 6511883.3 11488758.4 6260278.4 6215203.4 7019185.4 8997398.1 7475890.5 5977590.1 7992254.4 5292516 6705671 5149766 7029958.8 4006632.5 5958388.9 21650197.6 33435128.8 4947111.4 5253015.3 7478999.7 9026560.7 9176132.5 4964509.9 5309649.9 15016540.1 6104533.8 6418956.8 0 5457759.9 7269518.5 10767504.3 5554491.7 3217306.8 7234651.2 3944501.5 7021797.5 34732875.4 31327484.5 28405905.5 4813282.5 302.9869_51.8 C01236;C01286;C02740;C04442;C06893;C20668 D-Glucono-15-lactone 6-phosphate;6-Phospho-D-glucono-15-lactone;2-Dehydro-3-deoxy-6-phospho-D-galactonate;2-Dehydro-3-deoxy-D-galactonate 6-phosphate;Photinus luciferin;(S)-45-Dihydro-2-(6-hydroxy-13-benzothiazol-2-yl)thiazole-4-carboxylic acid;(S)-45-Dihydro-2-(6-hydroxy-2-benzothiazolyl)-4-thiazolecarboxylic acid;Firefly luciferin;2-Dehydro-3-deoxy-6-phospho-D-gluconate;6-Phospho-2-dehydro-3-deoxy-D-gluconate;2-Keto-3-deoxy-6-phosphogluconate;2-Dehydro-3-deoxy-D-gluconate 6-phosphate;2-Deoxy-5-keto-D-gluconic acid 6-phosphate;6-Phospho-5-dehydro-2-deoxy-D-gluconate;DKHP;3-Dehydro-D-glucose 6-phosphate M+2Na-H;M+2Na-H;M+Na;M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=IJOJIVNDFQSGAB-SQOUGZDYSA-N;NA;InChIKey=FZWLAAWBMGSTSO-UHFFFAOYSA-N;OVPRPPOVAXRCED-WVZVXSGGSA-N;NA;NA 302.9869 51.8 4;4;4;4;4;4 303.1787_85.2 14659978.3 5563289.7 4077934.6 3866923.3 8152226 3794856.8 4594898.6 2826639.8 4042546.3 3698624.4 5331276.7 3874116.7 4948539 3929684.3 5160576 2608356.4 4297664 4485568.5 3050416.6 4955918.2 4504760.6 4797723.8 5210670 4604048 4759557 2968773.5 3295996.8 4138439.4 10614110.3 5826828.5 2997933.3 6835098.4 2815513.4 3475094.3 5775994.4 3200835.5 3210597.9 4617319.4 4187773.6 3993369.9 4846270 3816456 5411780.6 8958587.3 8023548.7 8962840 10771953.9 11113533.1 2456542 0 11430680.3 10394597.6 7045822.6 5245578.3 3015904.2 4014539.6 3459333.3 5053176.2 6411265.8 6474621.7 6343277.5 6491879.6 7822398.1 4369208.2 8515870.1 7093692.8 13441616.3 4859829.8 9922108.8 8159739.8 1891462.2 4478748.8 4899489.2 7007871.9 5238713.9 5738658 4935234 8137388 5222232.3 7262115.4 4442323.7 11858170.9 12726669.4 5414568.2 4521734.9 5540152.3 4979135.8 845224.4 5753866.7 2502040.7 6026676.7 2375062.6 4439224.1 4906175.1 5738759 4498345.3 8274003.1 1810886.9 1409828.1 5668619.9 6195406 2709628.8 2746788.1 3563978.1 5318691.8 3811912 6341960.1 4473190.7 6069161.9 7915310.1 7401388.9 6155996.1 7395786.6 7326642.8 6850645.8 4660495.3 4120521.8 3405684.9 3638160 4357086.2 4025810.9 4680329 2769795.6 2937292.9 4694385.1 4626029.4 5240441.1 4151148.8 3251354.7 4870831.5 4259283.4 4532392.9 4905501.4 4597488.6 5113293.9 3047925.3 3658372.3 18014007 4349488 8831207.4 5257039.8 3643416.2 4222287.4 4232776.5 5327735.8 9515011.8 5605498.4 5989080.8 14327168.9 7413967.9 9027947 668195 3063820.5 2103710.1 5656725.4 2345895.3 4935393.8 3148010.7 2986744.4 14903752.7 5741238.9 6467137.6 4020652.9 3305408.6 3106301.6 7250144.6 5073371 13746922.7 3892144.2 5929173.6 5203351.2 5289820.1 4775256 7318858.4 950911.6 2255871.1 6081950.8 6175693.4 5525965 9208526 7120627.2 4911547.7 4800935.5 6117762.3 2921348.4 4783625.7 5538455.2 4380324 8068405.4 5390134.3 5799979.2 11107588.6 5835115.4 5966512.7 4592469.5 6088143.2 4022206.8 3103624.8 5198895.5 6544827.6 2419241.2 2241124.9 5885624.2 3911899.5 6460678.6 6201808.1 9291565 8533071.2 6753407.2 5733975.6 6674615.8 3705973 5908221.9 10022394.3 7246494.8 9040016.8 4273828.6 5966025.8 4990555.4 6350573.2 6707686.7 9803803.2 4268611.5 3644968.9 7035722.4 6894840.3 5994117.9 5123239.4 3754524.1 6389293.8 4639733.4 4666415.7 3291289.3 3150047.4 14550827.1 3975434.1 3269559.3 6065175.3 3615645.4 8120203 4858680.8 3636683.1 3349249.9 791749.5 557647 2411502.5 2064482.3 303.1787_85.2 C13870 Tributyrin;Glyceryl tributyrate;Glycerol tributyrate M+H Unique InChIKey=UYXTWWCETRIEDR-UHFFFAOYSA-N 303.1787 85.2 3 303.1955_27.5 0 0 0 0 1372642.6 0 0 0 1588806.4 0 0 0 0 0 0 1773974.7 0 0 0 0 0 1367113.7 0 0 0 0 0 0 2132679.1 0 0 0 0 0 0 0 0 0 1454852.3 1247757 0 7922847.6 0 1738135.2 2378633.1 1975741.9 3096771.3 1521639.1 0 0 0 0 0 0 2181208.2 0 3025895.3 0 0 0 0 0 0 3102501.4 0 708788 0 0 0 0 0 0 1750022.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3546922.9 1549060.6 214392.7 0 0 2574226.6 0 0 0 0 0 0 0 0 0 0 4749625.9 4600815.1 0 0 2662966.5 682807.7 0 0 0 780693.1 1468342.1 0 0 0 4362817.6 0 0 2897006.2 1431748.2 0 0 2227393.6 0 718809.9 0 0 431395.3 0 2789721.9 4490628.7 0 3023436.1 0 0 484001.9 355820 2922470.5 1655604.3 1397142.9 0 3440968.7 0 0 0 0 0 0 0 0 0 851746.9 0 2018112.1 3500040 0 0 832058 4165980.1 0 0 2790462.1 579077.8 0 0 0 1195443.2 0 0 0 0 0 0 636083.6 3386486.7 0 0 0 0 0 0 2519498.8 0 0 438036.4 0 0 4768880.8 0 2380417.3 2331914.8 0 0 0 0 0 0 0 0 1110474.6 935023.8 0 0 2622869.9 0 0 0 1148290 1557240.9 0 0 0 2428836.7 0 426623.1 1282636.3 1210148.1 5467274.1 2373933.8 0 0 0 3653399.9 0 0 1471847.3 2269344.4 0 3953574.4 0 3319622.7 0 2035807.7 2430258.9 4847813.8 0 0 1169069.4 0 4365205.4 0 0 0 0 303.1955_27.5 C04676;C05140;C05284;C05290;C05295;C05296;C05302;C14256;C14269;C14337;C14593;C14907;C15072;C15103;C15216;C20693 Testololactone;3-Oxo-1317-secoandrost-4-ene-1713alpha-lactone;16alpha-Hydroxyandrost-4-ene-317-dione;4-Androsten-16alpha-ol-317-dione;11beta-Hydroxyandrost-4-ene-317-dione;Androst-4-ene-317-dione-11beta-ol;4-Androsten-11beta-ol-317-dione;19-Hydroxyandrost-4-ene-317-dione;19-Hydroxyandrostenedione;19-Oxotestosterone;7alpha-Hydroxyandrost-4-ene-317-dione;7alpha-Hydroxyandrostenedione;2-Methoxy-17beta-estradiol;2-Methoxyestradiol-17beta;11-Keto-testosterone;17beta-Hydroxyandrost-4-ene-311-dione;5alpha-Androstane-31117-trione;Bioallethrin;Allethrin;Pynamin;Epimestrol;3-Methoxy-17-epiestriol;3-Methoxyestra-135(10)-triene-16alpha17alpha-diol;7alpha17beta-Dihydroxyandrosta-14-dien-3-one;6beta19-Epoxy-17beta-hydroxyandrost-4-en-3-one;11alpha17beta-Dihydroxy-14-androstadien-3-one;3-Methoxyestriol;Estriol 3-methyl ether;3-Methoxyestra-135(10)-triene-16alpha17beta-diol;Carlactone M+H;M+H;M+H;M+H;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=SSBCZTXGVMMZOT-NBBHSKLNSA-N;InChIKey=WSCUHXPGYUMQEX-KCZNZURUSA-N;InChIKey=XGUHPTGEXRHMQQ-BGJMDTOESA-N;InChIKey=TXNCGXATKOMEQC-KOUJMVCDSA-N;InChIKey=LFWLQMQUJQUZBD-TYHLISGHSA-N;InChIKey=CQOQDQWUFQDJMK-SSTWWWIQSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA 303.1955 27.5 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 303.218_25.7 5937675.4 4870822.8 0 3024925.8 8976677.2 13758445.4 9700265.7 8701206.1 15833529.6 32451713.6 9216438.6 13747275 13219929.1 6920126.3 12847138.1 7566618.8 8101617.4 10868485 15878746.3 9649887.9 15994033.5 23495300.6 9378604.4 8163417.6 9775178.6 0 0 10943034.4 20824305.4 8266124.9 9011577 8526730.8 0 10128953.5 8943085.3 0 14385464.4 9848488.4 6242836.8 18319826.9 10515040.4 15779342.3 13405198.3 10066347.1 30554871.8 16787742.6 8362865.4 5833280.6 0 0 6687442.7 6842999.1 2191393.8 0 14418823.3 12873739.2 11749456.9 9528478 10799828.2 10842724.2 7234981.2 10668298.3 8689884.1 13731570.1 8171190.9 13636193.1 5172008.6 9299160 14706893.2 28300619.5 9457809 10487321.1 15796484.4 25645396.4 0 0 10389504 16730332.4 7890073.4 13173161.7 12444305.5 13088812.2 7038604.7 8128060.7 15155959.2 4498915.7 13824065.3 4998017 12232540.9 22875522.9 4147982.2 18254840.6 3577090.4 21603280.4 9459943.8 9666863.6 9742129.7 714909.3 0 6930166.8 0 0 0 7341573.6 17559626.6 15615669.9 16914419.3 9887279.9 19395068.5 16767189.3 14053466.8 4968679.9 16414819.1 5322685.6 11382707.5 15847187.9 9996043 11177680.4 9675780.7 21087645.7 4694876.9 17059612 9033683 0 15289520.6 19333714.3 7566394.3 6207736 8416354.6 17841262 11742962.8 16631260.2 9385403.9 8859074.2 10919671.7 10931162.7 13378085.6 0 18560165 20920090.6 9492335.4 21706092.1 4656289.9 4240999.8 10075528.9 17106141.2 538218.6 0 1744893.5 5545740.8 0 0 6407153.9 8736438.8 10615177.8 7058955.7 10673096.9 7190862.1 5814602.4 10626108.1 12710014.5 7320873 7746333.8 15350890.1 13435932 27799972 13953132.8 16697467.4 8906699.2 11933315.4 12744452.8 20462019.1 10099430 315203.2 0 8186063.2 7855822.8 8876113.6 26468994.3 11485053.2 12383797 24302218.6 16729273 14149334.1 12153854 13347181.2 21557053.5 16234331.7 19638771.3 6986817.2 6220998.4 10745436.8 10821561.6 14754472 16801928.4 9809295.1 798049.7 0 3953774.1 1733957.2 0 0 23193357.8 10430404.8 7831746 28608839.6 12864037 9700164.8 10242168.5 9038039.9 10384831 6013358.9 17158284.1 5758116.4 11689199.1 17754421 13531140.7 17415295.7 8731285.9 12011324.4 18943747.7 15026299.4 0 0 8628627.7 12187816.8 9291221.9 11969999.3 10634136.9 9768749.5 19889778.1 11111010.9 12941394.2 10214721.3 0 18665238.5 11827543.9 15216165.5 10310982 9700600.3 677134.1 9955851.4 15047676.2 0 0 0 4857859.2 303.218_25.7 C07785 Emedastine M+H Unique InChIKey=KBUZBQVCBVDWKX-UHFFFAOYSA-N 303.218 25.7 3 303.232_24.4 0 264876102 192646850.9 172339270.2 0 4947810 22957910.7 3629296.7 15038109.3 7406516.2 218459303.8 0 2822457.7 0 1429643.1 0 0 0 265741091.2 4158013.3 22477.7 0 16275883.5 246957723.2 0 200462734.2 191707973.2 117030989.7 2274525.7 255188531.7 0 6352217.6 282681349.6 0 0 248445710.5 268056816.2 0 0 5229669.7 8685159.4 0 3724093.8 0 7117225.7 7123998.2 127196.5 0 188616842.6 188449013.3 335513799.1 332711581.9 233787021.8 237925421.9 8661646.8 6056767.2 8246360.8 8228719.1 13525975.6 7351332.5 8470620.6 209647690.7 4417740.3 6129300.2 8127582.5 11454999.2 10963091.7 9794829.2 17946500.7 6988974.8 220635216.2 8996198.6 3901167.3 23800527.1 256049834.6 250642990.1 4411479.6 9668128.6 6423385.1 7496918.5 147259370.8 7579722.2 8579085.5 9394416 6376529.4 11524674.3 7723100.3 7551129.7 6039009.6 8051831.6 9725513.3 197326907.9 10436899.5 20416947.4 6607371.7 6243732.1 14757564.7 242286545.5 228260687.4 390381072.7 261871353.8 182434999.6 193897529.6 4979814.5 10005279.4 5107415.8 4983532.9 12331325.5 15611648.7 9445895.5 5185421.6 8252294.9 6746726.4 5417408 296662106.3 3127912.4 262708350.8 294487089.3 5745656.2 5926971 2832037.9 384907308.2 5323319.5 184700473.5 3564000.8 11688847.7 4057841.9 5280886 167914662.6 7991941.3 4393525.1 189984790.9 8811878.1 8840814.2 2785115 142580455.7 5575856.9 1523779.7 8142174.7 18618453.2 6782668.4 4251994 3349842.7 4610147.9 9087882.6 8575946.9 158809573.4 155423460.3 336075814.6 293748064.6 164072737.2 154294417.1 3533557.8 216037357.4 874063.5 2238534.2 7528027.6 8284184.8 7955162.6 6614198.5 2440390.1 5426631.3 202443806.4 5512209.6 320607671.4 10919071.5 1443012.3 7090241 224924469.9 7209080.2 3670590 6589821 368664 191949304.9 188177692.3 361514697.8 323788550 4067722.3 29307495.1 564443.6 60065467.9 4536692.7 4260314.9 2023888.3 12387046.6 9418201.4 4855864.7 5757154.8 23169080.2 4583265.7 4214891 8750865.1 4707704 27261517.4 5644274.9 1552172.8 180690038.8 141288260.7 331436900.7 387036007.3 210380714.3 211058905.9 10185908 19700179.2 12714866.5 11477771.8 12496855.8 15079322.6 12585028.5 171291290.4 11589991.6 13505386.2 16180717.5 10641991.9 14213657 13436697.9 14372050.7 9946625.6 13867905.8 12859727.9 16016889 11903220.3 200713319.1 189477364.9 16292352.2 13588930.3 346612245.2 13939152.5 13102448.9 15288580.8 10363372.7 23301582.3 15524655.6 15029705.7 11356834.1 12699253.6 10262521.7 13991312.7 262805436.2 13897015.5 12146562.8 11470000 12245157.1 192347115.9 182937737.4 391492104 16938830.6 303.232_24.4 C06087;C06428;C07198;C09118;C09148;C09159;C11874;C11888;C11889;C12077;C12083;C14255;C14490;C14588;C14890;C15003;C15008;C15017;C15036;C15070;C15184;C15188;C15259;C15318;C15412;C15460;C20149;C20208 Abietate;Abietic acid;(5Z8Z11Z14Z17Z)-Icosapentaenoic acid;(5Z8Z11Z14Z17Z)-Eicosapentaenoic acid;Eicosapentaenoic acid;58111417-Icosapentaenoic acid;(5Z8Z11Z14Z17Z)-Eicosapentaenoate;Methyltestosterone;Isopimaric acid;Oryzalexin A;()-Pimaric acid;Dextropimaric acid;Kaur-16-en-18-oic acid;(-)-Kaur-16-en-19-oic acid;Kaurenic acid;Kaurenoic acid;ent-Kaur-16(17)-en-19-oic acid;ent-Kaurenoic acid;ent-Kaur-16-en-19-oic acid;ent-Kaur-16-en-19-oate;Levopimaric acid;L-Pimaric acid;Neoabietic acid;Palustric acid;NSC 148945;813-Abietadien-18-oic acid;(5Z7E9E14Z17Z)-Eicosapentaenoic acid;(5Z7E9E14Z17Z)-Eicosapentaenoate;Mibolerone;17-beta-Hydroxy-7-alpha17-dimethylestr-4-en-3-one;Stenbolone;17beta-Hydroxy-2-methyl-5alpha-androst-1-en-3-one;17beta-Hydroxy-7alpha-methylandrost-4-en-3-one;7alpha-Methyltestosterone;17beta-Hydroxy-6beta-methylandrost-4-en-3-one;6beta-Methyltestosterone;17-Hydroxy-19-nor-17alpha-pregn-5(10)-en-3-one;12344a91010a-Octahydro-6-hydroxy-7-isopropyl-14a-dimethyl-1-phenanthrenemethanol;17beta-Hydroxy-5alpha-androst-2-ene-2-carboxaldehyde;2alpha-Methyl-5alpha-androstane-317-dione;17beta-Hydroxy-117-dimethylestr-5(10)-en-3-one;17beta-Hydroxy-6alpha-methylandrost-4-en-3-one;6alpha-Methyltestosterone;19-Nor-5alpha-pregnane-320-dione;17beta-Hydroxy-2alpha17-dimethylestr-4-en-3-one;2alpha17-Dimethyl-19-nortestosterone;17abeta-Hydroxy-D-homoandrost-4-en-3-one;D-Homotestosterone;17beta-Hydroxy-4-methylandrost-4-en-3-one;4-Methyltestosterone;17beta-Hydroxy-17-methyl-5alpha-androst-9(11)-en-3-one;9beta-Pimara-715-dien-19-oate;syn-Stemoden-19-oate M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=JAZBEHYOTPTENJ-JLNKQSITSA-N;InChIKey=GCKMFJBGXUYNAG-HLXURNFRSA-N;InChIKey=MXYATHGRPJZBNA-UHFFFAOYNA-N;NA;NA;NA;NA;NA;InChIKey=MLBYBBUZURKHAW-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 303.232 24.4 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 303.2358_26.7 0 0 0 0 0 4309762.3 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 2364665.2 0 0 0 0 0 0 3814728.8 1502982.8 0 0 2496266.9 0 0 0 0 0 0 0 0 3493738.6 1285997 0 0 0 1292515.3 1994482.1 0 2431347.8 0 1786978.7 0 0 0 0 0 0 0 5129885.7 0 0 0 0 3256829.7 0 0 0 0 2520149.9 0 0 0 0 0 3639517.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1917807.9 0 0 4056790.9 0 1834198.8 0 0 2914089.8 0 0 6728870.5 0 2516578.5 0 0 0 0 0 0 0 0 0 0 0 1650499.7 0 4059148.2 0 0 0 0 0 0 4673370.3 2480882.7 0 0 0 0 0 0 0 0 0 0 0 2388371.8 0 0 0 0 2491653.6 2071680.5 4410472.2 0 0 0 8684106.9 0 0 0 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495149.2 537995.8 1206783.7 1005489 511113.7 516368.1 0 436280.4 657473.5 892936 675394.5 1041334.3 895111 868821.4 512885.2 680104.1 1028501.8 789686.1 580909.6 720637.7 4069498.9 464438.6 1692460.1 798922.6 762805.6 1041878.9 886332.8 578929.4 1359966.7 0 0 0 0 2523118.6 0 296868.4 712402.9 1144205.6 0 1761810.8 1257429 1083255.9 1849802.7 1152563.6 1273894.9 885816.8 867293.7 756627.1 714958.5 968901.1 637690.5 0 626574.7 867010.6 391247.7 334096.3 0 0 646625.4 957082.6 601603.7 600950 1898141.6 1856224.8 305562.9 404085 525715.5 0 465031.6 377889.5 208458.4 1944861.5 669773.6 221074.6 1204760.2 362311.3 677422 518227.7 0 0 0 0 0 0 0 338048.9 704291 0 209226.5 733928.5 1668383.5 585584.6 696787.2 403525.2 688360.7 1117601.2 1290572.2 1843412 1539473.7 171436.1 1576966.6 1118011.9 2092946 333990.7 618014.2 0 0 470051.9 689682.4 565189.2 1253739.9 1432775.6 693396.8 532106.8 619136.2 1120822 1130067.8 0 726096.5 1360298.1 920837.8 394133.2 814566.7 378492.1 715847.3 251294.2 0 0 0 448276.8 304.0376_96.6 - - - - - 304.0376 96.6 4 304.1612_96.6 664601.2 444931 0 1715088.6 622452 0 626472.2 462882.4 610272.8 0 1726535 3471253.1 718739.1 0 0 0 739115.8 0 1692753 659632.7 0 382622 461200.8 1144911 652850 0 0 0 1267792 3009855.8 509155.8 482936.3 919917.9 0 809857.9 1486804.6 1101075.2 592330.9 610619.3 0 5563284.8 0 0 623984.1 1106571.9 1000464.7 643940.2 480040.3 0 0 261490.3 754219.3 876364.6 664966.8 0 761710.9 799177.2 906371.5 711477.9 1057942.9 1038723.9 6940986 808814.5 678647.1 789502.9 973163.5 983279.7 1001799.4 705975.2 1204160.5 5087870.2 704710.9 786686.6 1330169.7 693053.7 478252.4 560205.4 1256975.5 1322901.2 1087087.2 1757241.3 1248821.4 1100575.9 826612.5 658089.5 1108374.3 749632.2 692670.1 1044619.2 674114.7 749721.7 923055.4 750803.6 821515.8 748018.3 1117696.6 788861.9 613920.2 0 943978.7 513076.9 0 0 1193554.8 1735752.9 1060757.5 1395245.2 874800.6 1070870.8 2358479.5 974803 1217584.6 995873.9 713506.8 3767286.4 0 1877221.5 1933121.6 510210.7 625034.9 1450687.6 3934020 852787.7 80034.1 0 795614.4 2465833.8 547396.6 1256170.6 658078.2 0 1094990.2 884921.8 342016.9 360775.7 1196318.5 239418.6 0 1064208.4 452559.8 639836.4 348509.5 536863 295956.9 901764.4 714237.3 0 365729.2 2829410 0 0 0 0 0 1316261.4 0 0 0 0 1447585.2 906636.6 933689.6 1391539.2 0 266975.3 2853.9 736118.4 863266.5 1196358.7 370611.3 0 836946.3 820400.6 0 0 1017773.5 3570431.4 1248665.5 950951.4 1395926.1 343720.3 0 1719593.2 552173.4 1590676.6 3855170.3 1472612.2 871762.6 835365.9 612937 968630 0 0 1247087.8 94330 0 0 0 0 0 2621432.3 0 852976.9 582526.5 870247.9 747134.5 1585638.3 1358618.2 1452403.5 3318494.6 131477.4 1378764.6 2241670.7 958813.5 908969 1860698.4 376226.8 440421.8 127726.9 448605.3 1850610 1942971.4 0 160439.2 939203.7 1821537.3 4307509.5 1580097.7 623048.4 1350866.9 728607.7 0 709625.5 688263.9 0 830736.5 878685.8 1206603.9 1892916.8 789853.5 333580 169865.7 520300.3 0 0 0 0 304.1612_96.6 C04280 1-Guanidino-1-deoxy-scyllo-inositol;Amidino-scyllo-inosamine M+2ACN+H Unique NA 304.1612 96.6 4 304.1741_101.7 651490.9 618903.8 579068.7 860679.2 508187.8 555078.7 890292.5 436844 816979.9 580664.4 364934.1 717351.1 469809.8 1023303.6 491567 739189.9 464363.9 707239.1 561967.6 510310.6 491884.2 758051.4 383342.2 1041621.2 1042235.6 774616.6 504913 518165.2 2798307.3 891059.6 827422.7 760548.6 1573745.9 475030.3 634181 563732.4 852819.5 342719 609908.3 479199.3 671780.4 383317.8 573888.1 448021.7 691119.8 454517.8 351524.5 691656.1 514044.2 936086.8 628778.4 339010.1 675685.9 1271947.2 693274.8 470650.5 205546.7 554920.2 563462.4 879978.8 136423.1 216551.5 225918 649759.5 1053337.4 1639155.6 732527.2 386554.2 707368 887571.7 969808.9 772773.8 520407.1 737126.6 221792.5 589510 850149.3 1249876.8 1134396.7 241004.6 1069609.5 432976.7 1373913.3 1032541.3 1156607.3 249901.4 552751.8 426691.3 344751.6 436997.3 946805.1 815013.2 155323.2 508082.2 1104575.3 480258.6 795405.5 968184.4 261800.3 919273.7 76559.5 466709.7 1095603.8 432404.9 551906.4 284325.2 502308.3 315046.9 777997.8 1004794.2 1364002.3 572510.9 1024647.1 528829.1 208226.1 692932 692974.4 432844.2 268288 1299331.4 535036.1 1440176.4 766223.4 1027807.9 421307.3 1144752.7 930120.4 652670 382918 805022.1 951994.1 1613589.1 595018 303475 308079.2 1034299.6 660201.1 99830.1 151029.8 431465.1 793579.3 473588.3 1060810.2 320805.4 769174.5 874044.2 891971.6 1365478.9 836424.3 596878.4 416326.1 853666.9 607489.9 999309.9 470958.2 1157386.6 865490.5 656857.5 280900.5 129247.6 210729.4 538313.7 830371.9 520226.6 404117 990928.8 380785.8 824131.4 544503.2 1171353.9 420415.2 245994.5 844271.1 1194447.9 286566.3 737591.8 132879.5 1104692.4 308550.5 1539702.1 1595088.7 257814.7 517512.1 1012364.4 1068991.7 615223.2 721295.2 162382.2 697884.6 269885.5 604327.9 625203.7 532685.6 713284.5 799984.3 721713.7 1597982.9 1063236.4 607722.2 0 723036.5 462322.6 1600623.1 338192.9 1515308.2 1284948.8 984879.2 557997.5 336593.3 301628.6 885196.2 702306.3 236682.9 1155251.3 738074.3 617904.9 867448.8 634157.6 475925.5 785117.3 482642.4 725986.8 1508039.7 169200.9 680102.2 514407.4 1573076.5 530303.4 743892 857400.7 752705.1 659580.1 405303 718662.4 237795.9 383230.7 1776116.3 357611.8 842425.4 539807.6 489458.5 544789.4 720118 619655 753752.9 754964.3 303619.4 304.1741_101.7 C00837;C18668;C19537 Streptidine;Formetanate;Dicarzol;Triethylene glycol diglycidyl ether;Etoglucid M+ACN+H;M+2ACN+H;M+ACN+H Multiple NA;NA;NA 304.1741 101.7 4;4;4 304.1825_85.6 906840.3 835525 0 4082751.4 575777.5 0 683671.5 0 3706557.9 0 504924.6 0 1574662.2 0 2496842.8 0 346214.3 0 0 0 0 0 0 0 5680049.1 0 0 0 0 0 0 708796.1 0 0 2496895.6 0 0 0 1036665.1 0 1338954.7 0 0 588626.3 555270.1 598699.2 1153590.8 649613.9 0 0 728978.2 1257926.4 1183732.6 879909.9 143887.9 332703.6 3041031.1 0 2084783.4 698854.7 549463 1597113.1 1036424 4109566.1 741004.3 852730.6 944913.2 1049062.6 1335713.6 2847809.6 4561941.3 1125371.4 399990.8 2438653.5 2008547.7 3870116.4 0 768149.2 488981.3 1113135.4 1977718.4 1717889 1360039.3 997153.7 263171.2 611540.5 1324656.1 4184070.6 1411821.5 4568307 572330.8 9998.7 178550 393201.1 545340.6 284676.7 693718.6 0 0 279588.1 4992584.6 0 0 0 2835693 2603621.6 967380.4 1496021.8 3696320.9 177047.4 330619.4 503229.4 0 456947.7 1439191.3 1594285.1 1684979 0 0 2223325.1 2228520.8 0 647108.5 5360853.7 1662222.3 129164.9 1367448.2 11789.6 0 105840.6 0 0 2236892.2 0 254046.1 0 1174642.4 0 0 1156082.9 143937.8 0 224540.2 2307900.6 182702.3 510548.2 1113647.8 2429272.6 3004599.1 0 0 0 0 0 963675.5 0 0 0 2508685.3 1645023.1 796862.4 963672.9 0 1597084.4 0 1017823.9 2658855.1 866919.1 8673374.2 752943.2 0 1516391 846664.2 0 0 0 2889890.1 0 0 1025272.4 0 0 772115.5 890071.8 813299.3 1478886.4 1966322 1733117.1 958700.5 846490.4 828408.3 833713.5 832095.3 1849832 1330415.8 0 711337.2 0 1043410.1 2328942.3 0 0 669404.3 0 1636670.8 793786 833776.5 786760 696398.4 481361.9 594602.7 2045959.7 1100244.6 833017.1 615370.8 1665370.2 897839.6 728554.7 1360910.7 710794.3 712572.3 1030925.4 0 6032728.9 632592.8 617113.9 0 487573.4 2174652.7 1064482.9 659373 0 3909148.8 4926074.2 0 1464074.7 0 3282420.6 0 700801.2 523128.1 679760 303602.9 0 0 0 0 304.1825_85.6 C13737 Dizocilpine;MK801 M+2ACN+H Unique NA 304.1825 85.6 4 304.2119_39.2 26139354.9 18270687.5 18250104 17180690.4 31822419 47546139.5 29613738.2 23572899.9 47899032.1 96150731.9 35003491.1 35717917 26909491.4 26127162.1 30276027.1 24476319.2 25766313.6 36918725.9 55763924.9 28145980.9 48540218 122159171.1 26089711.7 28180277.2 40365493 17574639.5 18478641 55822759.4 118132924.4 39061294.2 32480862.2 26705835.4 30063294.4 38001580.5 45835157.8 26020936.8 43727020.7 40358339.9 24714412.6 39039729 29486864.9 42962360.2 46907637.2 30061322.7 82010567.5 58600697.6 29910894.8 19975743.9 17291449 18124141 17060334.9 11895513.8 22019800.3 26110225.6 86483940.8 17230475.3 29845834.9 37222729 21162204.2 42185819.1 36156142.8 35200185.4 24821052.5 48575323.6 42542318.6 64999026 21377151.4 21082749.4 24904938.9 50244556.7 28616065 64752864.6 85890353.9 95323126.3 27802152.1 19757336.8 37556051.3 80003273 31953074.9 37430848.1 43912952.9 33516988 69403230.4 23840532.2 40647509.5 27707303.5 44585392.1 17096965.1 67665281.4 39402594.1 18950539.6 20213736.6 6555076.8 50648228.1 24769465 34650245.9 55254810.3 8313913.6 8308774.1 9919873 7641949.6 10634143.4 10965266.2 29462231.7 39268248.5 36635810.7 41558182.8 60047327.2 39095167.5 68773196.7 80465877.7 24930681.1 81860296.7 30863268 33739440.1 82612724.9 38168589 19819097.7 67177556.5 40396852.8 23926225.9 50239682.7 19911706.1 8548144.1 44821095.5 47048067.9 25342593.8 16606425.2 21967304 38854914 27500475.9 86474520.1 44145717.1 33656251.1 31029917.6 78503462.9 26297490.5 10250655.6 39916075.1 41823144.3 32528366.1 104354680.2 26353217.8 15026174.4 48922764.1 54079838.6 30300125.8 34508830.6 17447523.9 14651815.3 18699403.9 6618505.6 55615691.3 29867026.7 38986465.7 22576735.5 25456265.4 22142032 19490793.6 47947113.1 61177239.6 30011313.4 22590940.7 19749122.7 59014788.1 131974276.3 40661118 38693998.8 65947041.7 33273853.1 17845550.5 69868695.3 38941979.5 26599400.5 8091583.4 26060426.7 26188408.2 42148893.4 73421058.8 46027320.4 73272011.6 80087387.4 25644069.9 34749837.2 36536110.4 29746182.2 68954393.3 36636527.5 56939490.7 24277826.7 22580167.9 24610893 51834469.4 44998998.5 64920710.2 34959750 37434354.4 21644134.6 10434199.2 11630240.7 4252893.5 4971491.3 66692722 41379520 48054352.2 77387314.9 47718406.7 26011171.8 47240812.9 46169548.2 50454472.7 48187664.2 53943903 23321980.8 38464800 35097289.5 61182389.5 81761978.4 39121836.6 50026882.4 48900696.1 50447656.6 4531095.3 3986005 36199758.8 66463055.2 46435754.9 36032657.2 28741283.7 55017904.8 70817015.7 64109444.7 48667122.2 34420366.3 5753885.3 46372622.7 18311219 51767467.5 57212111.6 42089117.6 4798342.3 29188195.3 25274836.9 2789099.1 2761395.4 10015548.4 19201011.8 304.2119_39.2 C07402;C10566;C15477 Procarbazine;Alchorneine;CGP 28014 M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple InChIKey=CPTBDICYNRMXFX-UHFFFAOYSA-N;NA;NA 304.2119 39.2 4;4;4 304.2306_25.4 4784094.7 4578345.3 3412114.3 4185512.5 5929761.8 7381767.9 5289098.6 7457042.7 7662759.4 21053201.5 4616836.9 8339096.9 7835747.8 4520722.5 7134066.8 4508391.8 5396412.1 7417048.4 9646509.4 5942854.2 8291013 11908868.9 5291671.6 4534769.6 6399621 3253465 2875270.3 7969558.8 11017885.8 5240290.3 6397596.7 7003333.6 0 8517881.4 5621226 4262726.7 4790243.3 7353014.5 5093555.5 11089391.1 6605502.1 8683024.3 7280498.7 6026725.2 22842145.1 8416554.6 5698818.3 4916640.3 3039170.9 4182440.9 5123813.3 4609092.2 0 530764.6 11617676.2 10425643 7488393.5 7897685.4 9211640.4 7324264.2 6133348.5 7145822.3 11337276.8 10540634.9 7059146.4 9073602.9 4767308.5 5515574.4 9470549.7 13828404.3 5567892 7321044.4 7582043.6 9543615.4 309251.3 0 5895485.2 10602659.5 4458221 8986834.4 4153710.7 9077069.1 6595537.6 5685230.1 10457506.2 3372170.8 9636222.8 6294666.2 9278209 14663502.4 3654050.7 4482661.7 3228929.9 9467872.4 5550649.3 6082970.5 5476079.9 2501769 3855119.1 1360748.1 2923238.1 2333404.4 249000.1 5601716.9 6626780.1 7540824.6 10739574.3 5347604.7 8369736 10423300.5 8347787.4 4827197.1 8281573.9 5637177.5 3706787.7 11120954.4 3525466.5 5300008.7 5894082 14397565 4709363.3 9134490.1 4969582.8 0 10977168.4 12451158.6 8699086.3 4649902.9 3824764.3 10039580.9 9354234.6 6694868.3 8615520 8163271.1 7700946.4 4600217.8 9282880.4 0 13205518.8 10613075.4 5010042.4 13733097.6 4464777.1 5656348.6 4873130.1 12169959.6 1303902.1 1549270 4404540.8 3121141.1 792122.4 2276065 3239928.7 3363818.3 6249346.1 5776788.6 4793524.7 7833075.2 6573324.5 6360418.5 7122362.9 6524079.8 2546896.8 7393248.3 5209854.8 16093892.9 9572414.5 9475486.8 6972848.3 4799040.1 6952017.7 6965274.5 6110233.9 1773559.6 4872242.7 4726805 0 4774529 15496631.6 7859175.2 8658380.1 14604768.7 9588967.6 9034242.2 6740139.2 12103733.8 11787185.3 6281942 14609283.7 6587246.6 6262037.5 10906743.4 6389073.5 5736279.5 10164703.9 7997149.5 1384864.4 1150012.4 4000421.6 3590031.7 4479861.8 19246894 12193107.2 5223434.7 10832514.3 15931559.7 8149661 4264742.6 6551972.9 3667648.8 4016732.9 4151607.5 8039345.4 2974104.1 6635666.6 8137593.5 7044293.4 10237530.7 5010317 11173399.9 8847927.3 8247599.5 0 494079.3 4878373.9 9294955.9 4366679.3 6861380.5 7371394.6 8389513.6 9522192.2 8747845.7 8033800.8 7232361.1 0 9165949 7770208 10417995.1 4275510.5 5238753.7 1086464 5114797.3 8255946.1 2271716.3 0 2858394.4 5041211 304.2306_25.4 - - - - - 304.2306 25.4 4 304.2353_25 0 54435257.2 34502800.1 31233068.7 0 0 2935183 0 776328.9 0 43576228.4 0 0 0 0 0 0 0 52735897.3 0 0 0 1896604.3 51606249.5 0 42600378.5 37088086.2 22620492.9 0 54757374.5 0 0 59523642.6 0 0 51175216.2 55922885.5 698157.8 0 0 597565.3 0 33092.1 0 0 0 0 0 36683532.3 36168054.2 67725512.4 72802860.7 45370708.2 46901318 4989091 5419577.5 3697544.9 928544.1 381957.7 34088.3 2810582.8 45595326.2 631189.2 0 3676582.9 1561415.8 634380.8 345894.2 813341.3 111363.1 45756288.6 0 1298134.2 2455407.7 54163779.4 44814329.5 0 376851.5 0 4336988.4 29166475.8 0 0 318889.1 0 1142883.1 800762.2 1095415.5 8815829.5 0 1583344 38275117.1 269653.3 1847274.5 0 0 722536.9 43040919.2 42276460.4 79610068.1 53469448.7 33937080.5 35111580.6 2499458 715393.4 0 0 2762528.5 2029756.6 731384.6 0 775510.6 738415.8 790147.7 64545576.4 0 57633017.8 61994103 1316069.7 4877092.3 809358.9 80768129.4 769996 34853270.8 1166265.7 1017062.1 769954.3 678449.7 36165939.2 1136696 0 38389849.8 1584238.7 1604119.9 914434.1 29908972.5 3826041.6 629568.8 1859091.6 2804199.7 2913877.4 0 601361.2 992515.6 1203389.3 6025328.6 31446089.8 29342774.7 72761052.5 66645947.7 33003497.1 28631829.8 2695381.3 47729543.9 3331756.2 0 961787.2 1247636.9 1274856.1 366207.9 268973.4 772362.8 43637216.9 635357.3 68978325.2 4510099.8 4873976 398897 47355452.2 700375.1 0 522009 207561.7 38476985.8 34554870.1 79055852.7 70641563.7 3296701.9 3944202.6 2231065.4 11257285.1 13688770.1 428373.4 2656415.1 869843.5 1028273.5 8095344.1 469001.8 3909564.9 590056.3 2383139.7 1298513.1 3535611.5 3000914.9 0 0 36606401.4 30290430.1 70771801 81643219.7 40577340.2 40012470.6 0 2304128.9 5234663.8 19066525.3 1722027.4 1821753.5 1628910.3 34172665.4 0 1604652.4 2167474 0 1772968.6 1674955.3 5744954.5 0 5013835 2127014.8 1818592.7 1845630.1 36170846.3 32312160.6 1893878.2 0 72850828.8 1811627.2 1802856.7 5205511.8 6718510.6 2569414.3 2077191.8 2079902.7 1728025.4 0 0 0 52927923.9 1782679.2 1579214.7 1720152.2 1652455.9 34877814.8 32701468 82505181.5 0 304.2353_25 C06087;C06428;C07198;C09118;C09148;C09159;C11874;C11888;C11889;C12077;C12083;C14255;C14490;C14588;C14890;C15003;C15008;C15017;C15036;C15070;C15184;C15188;C15259;C15318;C15412;C15460;C20149;C20208 Abietate;Abietic acid;(5Z8Z11Z14Z17Z)-Icosapentaenoic acid;(5Z8Z11Z14Z17Z)-Eicosapentaenoic acid;Eicosapentaenoic acid;58111417-Icosapentaenoic acid;(5Z8Z11Z14Z17Z)-Eicosapentaenoate;Methyltestosterone;Isopimaric acid;Oryzalexin A;()-Pimaric acid;Dextropimaric acid;Kaur-16-en-18-oic acid;(-)-Kaur-16-en-19-oic acid;Kaurenic acid;Kaurenoic acid;ent-Kaur-16(17)-en-19-oic acid;ent-Kaurenoic acid;ent-Kaur-16-en-19-oic acid;ent-Kaur-16-en-19-oate;Levopimaric acid;L-Pimaric acid;Neoabietic acid;Palustric acid;NSC 148945;813-Abietadien-18-oic acid;(5Z7E9E14Z17Z)-Eicosapentaenoic acid;(5Z7E9E14Z17Z)-Eicosapentaenoate;Mibolerone;17-beta-Hydroxy-7-alpha17-dimethylestr-4-en-3-one;Stenbolone;17beta-Hydroxy-2-methyl-5alpha-androst-1-en-3-one;17beta-Hydroxy-7alpha-methylandrost-4-en-3-one;7alpha-Methyltestosterone;17beta-Hydroxy-6beta-methylandrost-4-en-3-one;6beta-Methyltestosterone;17-Hydroxy-19-nor-17alpha-pregn-5(10)-en-3-one;12344a91010a-Octahydro-6-hydroxy-7-isopropyl-14a-dimethyl-1-phenanthrenemethanol;17beta-Hydroxy-5alpha-androst-2-ene-2-carboxaldehyde;2alpha-Methyl-5alpha-androstane-317-dione;17beta-Hydroxy-117-dimethylestr-5(10)-en-3-one;17beta-Hydroxy-6alpha-methylandrost-4-en-3-one;6alpha-Methyltestosterone;19-Nor-5alpha-pregnane-320-dione;17beta-Hydroxy-2alpha17-dimethylestr-4-en-3-one;2alpha17-Dimethyl-19-nortestosterone;17abeta-Hydroxy-D-homoandrost-4-en-3-one;D-Homotestosterone;17beta-Hydroxy-4-methylandrost-4-en-3-one;4-Methyltestosterone;17beta-Hydroxy-17-methyl-5alpha-androst-9(11)-en-3-one;9beta-Pimara-715-dien-19-oate;syn-Stemoden-19-oate M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2] Multiple NA;InChIKey=JAZBEHYOTPTENJ-JLNKQSITSA-N;InChIKey=GCKMFJBGXUYNAG-HLXURNFRSA-N;InChIKey=MXYATHGRPJZBNA-UHFFFAOYNA-N;NA;NA;NA;NA;NA;InChIKey=MLBYBBUZURKHAW-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 304.2353 25 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 304.2637_24.8 0 0 0 0 782272.5 0 0 2047052.8 1337624.2 532687.5 3680294.3 0 400670.5 8061605.2 0 427393.3 0 2406696.6 1151394.9 0 9320260.4 0 0 0 467765.8 0 0 0 0 857248.3 886284.7 3847198 1183312.1 0 1615576.9 0 0 409681.5 356638.4 800485.6 985812.2 3863439.7 1305453.9 552652.6 0 0 2560202 0 0 0 0 0 0 0 6194772.8 1874032.4 260832.3 0 0 0 8333729.4 714883 0 0 0 790971.6 460664.4 168211.4 5256250.8 2452440.4 1089541.9 0 1093262.7 999286.7 0 0 0 3607684 0 0 192036.1 159363 751455.1 883265 167308.1 0 1179173.4 0 0 121883.3 0 0 750071.5 1085904.4 365175.2 0 1449396.9 0 0 0 0 0 0 172467.5 436047.2 0 0 0 1202254.2 0 0 48960.6 6027096.5 0 1385797 0 1393146.5 0 2856777.2 2136778.5 723019.3 0 443614.9 0 6888428 2361875.9 0 271035.8 0 0 1339970.4 0 1562138.6 931256.7 499839.7 0 0 0 470589.8 0 0 4391210.5 1351299.1 45387.2 0 0 0 0 0 0 0 0 0 0 0 1016999.1 3310761.2 18293.1 0 85620.5 1654421.7 755509.5 0 1190333.3 0 0 438253.8 1327427.5 134093.6 250789 0 0 0 0 0 0 419621.9 0 3254927.7 0 1166349.6 0 0 1803148.8 1184512.2 1496402.2 0 5630052.1 0 8332330.4 1086815.9 219893.4 2636950.2 953601.9 0 0 0 0 0 0 0 0 0 0 0 0 0 1029351 0 0 89182.6 0 319669.5 2182405.5 723156.5 0 0 0 1013217.8 0 4079558.2 3372352.9 0 0 2868074.1 0 0 0 0 993942.5 130116 6991998.7 0 1652362.5 7468900.2 4879120.9 1345190.7 0 2543614.1 20111.6 1849357.1 235865.8 0 0 0 0 0 304.2637_24.8 C18787 Fenpropimorph M+H Unique NA 304.2637 24.8 3 304.2847_24.3 1327825.2 0 0 0 540646.3 1175541.3 3822340.1 428546.3 3740650.5 0 580217.7 0 1004220.1 2433157.6 1366111.8 518804.4 573412.4 2236302 0 748166.1 4044481.1 509503.2 540712.7 1519458.3 1485919.2 0 0 0 938986.6 789359.1 1302890.6 587879.3 375414 543957.9 1879118.1 501336 690007.6 1142427.8 1113116.9 4962578.8 636149.1 1033436.3 1661004.8 1360368.8 613971.1 808859.1 955646.6 1920451.3 0 0 0 0 0 0 703808.3 708233.9 575197.7 1241378.1 769618 697289.4 1167416.3 6196650.6 794083.4 0 1074162.9 769185.3 1298910 635438.5 983099.6 767520.3 849018.3 0 649111.8 1032289.2 0 0 827982.4 809440 723092.8 4514710.1 0 729574.8 3496503.5 1540513.2 801430.4 1664581.1 737817.3 995552.8 786810.9 479800.2 909507.9 664439.2 2186949.7 1534630.1 851297.5 1410705.9 0 0 0 0 184587 0 477397.6 1743012.1 741175.6 555749.7 675857.8 761693.5 532211.8 740565.9 839179.8 454521.3 1354739.1 736923 750426.3 1552816.8 457896.4 388723.3 1524072.7 875987.2 3148915.3 793474.1 2664150.7 644742.5 807596.5 697074.3 2970719.3 769814.6 1333162.5 925749.6 556692.7 2763046.5 747592.7 1484922 1235964.7 4371060.6 3631192.9 0 2217390 931567.1 527600.5 3798762.4 797005 593974.1 1375026.3 1259172.8 0 421063.1 0 516823.1 433688.1 20937.9 1744204.8 2028429.5 1619591.5 2324640.5 1211054.4 2634994.6 1032720.8 1285444.5 1018712.8 831429.1 953261.4 676276 681299.4 2182219.2 2416022.3 1561020.8 1228469.5 3316114.5 2802050.1 1313436.7 1320897.1 159496 6898334.5 1026244.5 917321.8 1053105.9 983704.5 1349477.7 746682.3 1280781.8 2933604.9 1672833.4 355375.9 365914.7 904801.3 1775986.9 1424379.5 1763992.8 1423580.4 1994280.6 892999.1 715405.8 3484515.5 3246985.8 236270.6 191275.7 221181.9 4201868.7 3655240.6 4259127.2 1541930.2 1449428.2 640241.4 1104130.4 658110.8 1920452.1 1066211.6 1595093.1 586687 1290905.2 2170214.3 2487354.4 1507849.3 1513158.6 460020.7 2841139 4401497.1 1830610.8 138225.2 1864389.5 2603664 1660544.7 409752.1 418269.9 1040467.6 1303823.3 3355353.2 1600939.6 1042757.9 580682.7 3230676.9 911771.7 0 1177888.9 2317591.3 728007.4 251110 964758.4 1477477.1 1980657.1 1038179.1 4573729.4 2878242.7 1459222.3 1156466.5 304.2847_24.3 C11849;C13947 3-Hydroxy-palmitic acid methyl ester;2-Methoxyhexadecanoic acid;2-Methoxyhexadecanoate M+NH4;M+NH4 Multiple NA;NA 304.2847 24.3 4;4 304.2999_217.4 1696299.7 2940685.6 1965898.4 2205588.4 1509784.9 1797835.8 1250692 3167299.3 3410610.7 2010568.8 2617762.2 2531649.7 1309419.1 2760135.8 3241465.8 760505 2133157.2 2114451.4 1716650.3 2004837.2 1730372.3 1612839.5 1823090 3196800.3 1483842.6 2248369.1 2989001 1340588.5 2104694.9 1328350.4 1855004.8 1572186.5 1195237.5 2433118.7 1203868.7 2638969.2 1187275.2 2014084.7 2455401 1726680.6 1622597.2 2907577.9 2795649.8 1677061.4 2254270.7 2787152.2 505857.3 2774434.9 3492700.1 3019592.4 2493142.1 3074728.8 2162869.8 2078957.5 1491352.1 1771955.4 2970898.7 2436201.9 2378140.6 2074669.3 2194741.7 2732459.9 2093091.3 2512170.8 1853132.5 2176246.7 2179144.9 1907287.4 2320096.9 2700069.6 2751506.1 3156989.2 1144143.2 1431200.9 2337603.6 3857041.4 2330685.6 2125633.8 1934741.1 2273914.6 2761815.9 2078257.6 1476624.9 1238469.9 656313.9 1457354.3 55585.7 2807512.9 1995936.2 2777883.6 1284156.5 1480091.1 2074952.4 2805651.9 936187.2 2764998.9 1810347.7 3026627.3 2326781.3 2475137.3 2822364 3454672.5 3591477.1 2404294.6 836099 2424209.9 2130178.1 2840103.8 2910240 2219112.7 1162217.1 571861.5 1560948.8 1210947.3 3397890.8 659671.8 2450481.1 1345500.5 1247731.3 2093926.3 1628792.9 1477003.4 2388147.3 1666906.4 1550216.2 1812783.1 2233202.6 1501012.3 2690301.3 2092694.9 2119512.2 1485388.3 1786468.6 2598608.5 2422102.7 2904848.1 2931858.1 2475645.8 2697226.9 2067576.3 1740711.2 2692193 2082752.1 1151518.7 1981654.8 2417590.4 2698660.5 2051802.6 1991318.2 2597308.7 1678343.6 1363045.3 2203181.3 2296393.4 548496.4 1809347.8 1502061.2 2819582.2 2142426.3 1900224.8 2228261 3096407.8 996913.9 2522371.5 702243.5 1220556 1124052.1 2538867.4 2216125.1 3180556.5 2301225.6 2121038.9 1732948.7 2400270.4 1897159.7 2585272.5 2483931.1 1980537.7 1268470.2 2789688.2 2189474.4 2245726.2 1665640.4 1696908.3 1342219.2 2829195 1620306.4 1566808.5 2009090.9 2305235.8 1351519.5 3036036 2393840.3 2871214.1 2180521.1 1159969.7 2701554.2 3113153.2 4058396.5 4181394.6 3529995.1 3373133.4 3040099.5 2328657 3215782.2 2960615.6 2188381.9 1378840.5 1516983.5 999830.2 1907781.1 2351224.9 1708519 1455091 1654192.9 1734208.1 1274308.1 1664622.8 1864399.2 1517064.1 1456703.3 1813759.8 2035665.6 1108698 2129680.7 2559876.3 1634436.5 2089547.5 1380729.9 1853823.5 2271797.8 2532560.3 3287181.7 1017499.6 2063852.2 1654087.9 1409783.9 1630908.8 1932550.3 2105007.1 1520556.9 1340464.2 2281555.5 1290477.4 1836494.5 2565119.8 1619055.6 304.2999_217.4 C01816 Heptadecane M+ACN+Na Unique InChIKey=NDJKXXJCMXVBJW-UHFFFAOYSA-N 304.2999 217.4 4 304.3001_23 18174766.3 46773506.7 23765163.9 22674937.8 19937047.2 15836743.7 553989.2 6415806.3 0 1054189.4 4099516.8 43229515 0 31176273.1 6321746.8 0 6912131.4 12009998.3 10272996.4 5157970.6 3408521 1478953.7 4000927.6 3864942.1 10344859.5 29781803.4 33187867.7 2244840.8 11597711.6 0 1533084.8 2241772.4 550635.7 3707505.8 3896756.4 17402537.4 2405015.3 2768588.9 13462995.8 2045485.1 1390369.9 4135888.5 5586289.6 5401073.8 4564467.4 9731472.5 2561477.1 6201346 23317994.5 22921093 3543552.8 3316672.5 17551644.7 19230427.6 1949395.3 6809458.2 11309392.1 11845768.2 2565962.4 666461.1 12270000.7 24865413.2 4026512.6 70804447.6 9982036.1 3798969.1 4651764.8 2294353.5 5270243.1 3728211.7 4828657.7 26457161.2 1956212.5 6467473.1 16660016.6 15438401.7 8759609.2 1722302 9643800.3 25670111.7 20288033.9 9584673.8 19260126.3 27718146.1 2261118.4 5018894.8 387457 4099591.7 907913.3 2770709.5 2977083.7 3404056.2 2322235.2 2346343.8 906853.2 23676524.5 25879495 22582160 24295056.3 13157676.8 6703880.7 16413228.2 16637718.6 4389115.8 13481744.5 3181991.6 4204744.6 4309382.3 2929814.2 6723805 4088505.8 4503787 3779380.3 4650870.5 10918104.1 4645759.2 5412777.5 5019575 15108864.2 5757278 9134458.6 6060012.6 5506304.1 14169657.2 8672706.6 5904245.1 9390100.8 4073337.8 5355939.4 3421702.9 4783506.3 6445819.2 8974218.8 9995945.1 13515982.4 87010711.2 11491586.2 5434329.9 7004117.3 5361690.5 4498547.4 8777280.1 12854971.9 9139854.2 20041521.1 15219743.5 22020719.1 22452581.5 5692081.4 13382494.8 21772111.6 28774363.1 10046363.9 9865051.4 1384915.6 48519883 613606.6 0 1524495.2 4949800.2 11749275.7 299701 26328757.6 13512848.6 0 2127843.5 1460120.2 811124.3 3473115.1 7828335.7 11867147.6 1881810.7 3783115.2 20530326.5 24418142.6 1205964.1 11055151 5893106.6 814484.9 4945806.2 12872673.3 7516433.3 1654664.2 2391476.1 4857743.7 7593566.5 3005518 1060424.2 2400591.5 486439.9 2194815.6 15901095.9 7517457.3 3794174 17463295 16865302.6 49143864.2 32743098.9 17623489.2 27695897.1 7149209.9 8219933.5 2987281.1 9273789.5 22638003.7 3882776.4 4283754.3 6337931.2 3660389.5 4078060.3 17792397.6 2985053.5 5819424.2 13419898.6 3448801 5413359 4732293.1 8800113.2 9515667.5 3282612.8 3418391.9 4635630 9768081 10806669.9 5289706.6 2933394.4 5282512.8 6125171.1 11273182 5199778.7 5189141 5061274.9 6639710.5 10628491.2 3380008.8 5465845.8 10268000.3 8205488.5 5588707.2 8579390.2 4118864.2 4589891.3 4461577.7 22962221.7 12725499.6 21495237 79582667.9 304.3001_23 C01816 Heptadecane M+ACN+Na Unique InChIKey=NDJKXXJCMXVBJW-UHFFFAOYSA-N 304.3001 23 4 304.3282_37.3 4580931.8 7646460.1 871760.5 2377712.1 3083267.4 2297994 1682032.4 3776122.8 1297995.7 2384995.9 5330592.3 2864279.8 1088063.3 3459727.2 1170257.4 1910851.7 2163841.9 2740915.8 3199462.2 1690431.8 3002432.3 7055414.2 1719211 1967266.7 1790006.2 4028097.6 2970101.4 3192795.8 2894049.2 5876455.3 8257972.2 1560910.1 3952013.1 2363063.5 4046053.3 3605862.8 1624001.2 1708522.4 1384158.4 3516653.5 2690863.6 2974614 1910390.4 2445695.7 7432234.3 1902837.8 7298995.1 1287600.1 446102.7 1285422.6 13280329.2 10245912.1 2832362.8 1892263.4 2615593.3 4584415.9 1716761.5 2193531.2 1608076.6 11401425 2156988.6 2180683.9 2086677.3 3444673.6 1311791.2 1484016.2 3908909.6 862767.5 7273060.5 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1881058.1 1553060.9 1300071.8 1974362.8 2022745.6 1913834.6 2050190.8 2041614.7 3606560.2 2766684.4 1527565.4 9909630.2 9936099.2 1563230.9 2076289.1 2909331.3 1866553.7 2769296.1 3775694.4 2055266.9 1764003 1645953.4 2557768.5 2706450.3 1964115 3234868.6 4209917.9 1411493.6 2637056.1 6662239.7 5952715.4 1752858.3 2884918.1 3969728.1 10278616.1 10009284.7 11011329.4 12034337.9 10909701.2 10728629.5 1639833.9 2271550.2 2233659.5 2078501.9 4118784.3 1322981.9 2205832.4 1959790.5 1887233.4 2912200 3432065 2245190.8 3696355.6 2289407.5 2899901.2 3107832.6 2648183.6 2168018.5 2438462 3082845.9 11287443.3 2186860.8 2251883.2 2404703.5 3225320.8 2760998.1 3441739.4 2052387.9 3680147.5 2650410 2582554.9 2675894.6 1923215.3 2227628.9 6555442.6 2044837.5 1876914.8 2498072.1 2969658.7 3729973 2424842.8 3509463 1074828.6 9848352.2 9247210.7 13302032.8 11765860.8 8162791 7982214.6 4336653 2153887 2405259 590221.1 1785524.4 4069736.1 8860996.3 4430433 2900563.1 3145047 1489846.9 1733127.1 372090.3 3135377.9 1478779.9 2490367.5 1484057.2 0 1460606.1 1323046.7 2023324.2 10404531.9 9842949.8 1599009.9 2392620.5 1794994.8 4196735.4 3100692 1508785.2 4789415.3 1889817.8 2449984.4 5290929.5 4262424.2 2006248.4 4721978 2952675.6 1344364.9 4270860.1 3144945.4 7254207.6 5623118.5 2618472.9 3213867.1 7822979.3 8015357.9 12475399.8 10539992.2 9804172 9536861.6 2826035 387496.1 1442593.3 1941382 1132411.1 1513874.7 2998187.2 1547584.9 2614420.9 2445240.4 5144809.5 1916168.8 2610813.7 1411459.3 3208696 3122864.4 3499982.9 1837738.2 3116225.3 2726309.2 10312239.2 10252982.4 2579088.1 3762505.1 2106842.3 1608756.1 2289003.4 3058178.1 3857496.2 11669108.8 3029605.1 2616615.5 0 2465690.6 3974711.4 3042707.4 1905159.8 2127243.2 1618329.2 3251115.8 3073285 9320339.2 9239018.3 10097766.1 861951.2 304.9034_59 - - - - - 304.9034 59 4 304.973_19.1 0 21499.8 25160.4 108287 334387.1 399764.9 347851.7 517587.4 526113.6 428214.6 519311.9 626273.4 577749.9 642960.9 634427 647457.4 738477.6 585852.1 662056.3 613677 722591.9 634269.1 772450.6 777973.8 734999.3 477736 521411.3 582815.1 678826.4 624041.2 782557.7 798626.9 698735 825426.9 566081 761468.7 745807.8 807728.3 721915.7 3696430.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206011.7 0 167227.9 0 0 0 0 3259350.6 0 0 0 171833.5 0 0 0 176093.9 0 0 0 0 0 0 0 0 0 188031.9 0 167958.4 0 0 184717.7 0 0 137546.8 0 164539 131919.5 0 0 199724.3 144363.3 190281.3 162306 0 0 0 0 0 0 0 0 151815.9 157609.6 2567623.7 143716.5 0 0 0 147030.4 125620.9 132078.4 148177 0 170650.8 163774.3 133201.4 540682.6 133671.3 0 133975.2 228732.9 158567.9 153674.7 2160189.5 0 1608216.8 149163.1 174873.5 136355.1 165077.7 0 0 225831.3 188160.5 3059142.5 129240.5 162101.3 156627.4 200176.3 163995.2 0 0 0 0 0 0 0 0 214344.4 0 183340.8 173117.9 0 0 173495.7 190446.3 205777.9 3339863.8 217832.5 156077.4 186599.6 0 195200.3 220116.6 0 0 1168545.2 0 0 0 2556340.8 191399.3 0 196173.5 0 200130.6 179760.4 175905.1 179135.6 0 139580.7 0 150565.2 0 191922.4 186215.1 192757.1 210119.2 178617.7 155195.8 0 0 0 0 0 0 0 0 0 0 0 0 4011310.9 0 756333.5 232102.3 0 223379.5 0 156430.4 0 182766.1 0 202189.8 0 243867.3 246643.8 0 0 0 236673.1 0 241074.1 0 253676.9 0 208883.5 0 212756.6 317170.6 418687.2 254850.6 252538 260822.1 209232.3 223182 202590.6 216494 222633 0 0 0 304.973_19.1 - - - - - 304.973 19.1 4 304.9858_54.1 1429991.3 3547761.9 7492134.3 6640240.5 1401973.7 2742150 2043585 1599707.5 4027953.9 3580909.1 2744416 1811082.6 1361138.1 2315597.9 2357953.4 4545834.9 1570728.8 5729959.8 3439029.9 6761450 1533544.4 2025790.4 1752992.8 1880700.7 1715980.8 4670221.5 5649003.4 1685520.5 2547861.8 1319795.3 4496494 2251609 2633802.4 1497407.9 0 1538310.4 1255165.8 1667756.7 1855348.9 6180507.8 0 0 0 0 0 0 2293700.3 0 7248590.6 4621827.5 3192288.1 3258836.9 4669819.4 5995605 0 442341.6 0 2894907.8 0 3002725.6 900958.4 8580826.5 1830225.1 2161280.4 0 0 2175940.8 4843236.4 0 0 4484639.5 0 0 5972963.5 1809834.1 5930652.5 0 5020262.3 0 1339549 0 2010075.3 0 3423784.7 3102766 536429.8 0 4356902.6 0 2917627.9 2052925.3 949417.1 0 3840652 0 1564882.8 0 3591916.7 3219869.1 2939096.5 3454511.1 3231555.8 3670677 5522917.9 3993178.5 3920490.8 2647520.8 0 0 1232783.5 0 3801098.4 0 1893740.8 0 1418800.1 0 2641159.3 0 0 0 2231819.3 2107052.9 6247396 0 0 0 0 2703253.9 9690751.4 0 3865310.5 0 2289228.4 1097099.6 4882583.7 0 0 736634.5 3859058.1 3639657.2 1634670.6 2953084 845291.9 0 0 1726575.6 1812277.7 4230229.8 2962038.1 2407989.3 4430258.9 3264014.9 4295674.5 0 3117130.7 1197584.1 2587748.9 911843.3 4698827.4 4360858.7 1601776.5 0 3954625.1 4486583.7 0 1126661.3 547987.4 1528340.2 1862996.3 5476063.1 2648223.4 1394402.9 5456991.5 5748698.9 3629793.6 256883.9 4027151.1 4841344.6 3081973.6 0 0 0 0 0 0 2807874.2 3174685.6 1955030.2 0 0 0 0 2551399.9 7456677.5 5958242.4 1073524.3 1969621.8 2754529.8 2804855.7 3172049.7 2348111.8 0 0 1689424.9 2986697 4997041.5 1945677.4 5798879.3 5206305.6 4469548.1 3864949.3 0 2473027.7 0 2790609 4749942.7 3505264.5 0 0 1682445.4 0 5722249.2 4370460.7 0 3570615 0 3216919.1 0 639019.5 3041099.4 720082.4 0 0 0 8383564.8 1200604.2 2878459.3 0 0 0 800985.6 338287.4 5602424.8 5309565.1 3383240.6 0 304.9858_54.1 C00354;C00665;C01220;C01231;C03693;C03785;C04062;C04063;C04064;C04188;C04582;C05378;C10911;C18690;C18806 D-Fructose 16-bisphosphate;beta-D-Fructose 26-bisphosphate;D-Fructose 26-bisphosphate;1D-myo-Inositol 14-bisphosphate;D-myo-Inositol 14-bisphosphate;myo-Inositol 14-bisphosphate;Inositol 14-bisphosphate;alpha-D-Glucose 16-bisphosphate;alpha-D-Glucose 16-biphosphate;D-Glucose 16-bisphosphate;D-Mannose 16-bisphosphate;D-Tagatose 16-bisphosphate;D-myo-Inositol 13-bisphosphate;1D-myo-Inositol 13-bisphosphate;myo-Inositol 13-bisphosphate;Inositol 13-bisphosphate;D-myo-Inositol 34-bisphosphate;1D-myo-Inositol 34-bisphosphate;Inositol 34-bisphosphate;D-myo-Inositol 45-bisphosphate;S-Methyl-5-thio-D-ribose 1-phosphate;S-Methyl-5-thio-alpha-D-ribose 1-phosphate;S-Methyl-5-thio-5-deoxy-D-ribose 1-phosphate;S-Methyl-5-thio-D-ribulose 1-phosphate;beta-D-Fructose 16-bisphosphate;Bromacil;Phorate;Quinclorac M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+2Na-H;M+2Na-H;M+H-2H2O;M+2Na-H;M+2Na-H;M+ACN+Na Multiple InChIKey=RNBGYGVWRKECFJ-ZXXMMSQZSA-N;InChIKey=YXWOAJXNVLXPMU-ZXXMMSQZSA-N;InChIKey=PELZSPZCXGTUMR-RTPHHQFDSA-N;InChIKey=RWHOZGRAXYWRNX-VFUOTHLCSA-N;NA;InChIKey=RNBGYGVWRKECFJ-OEXCPVAWSA-N;InChIKey=PUVHMWJJTITUGO-FICORBCRSA-N;InChIKey=MCKAJXMRULSUKI-CNWJWELYSA-N;NA;JTFITTQBRJDSTL-WATOWXBHSA-N;InChIKey=CNSJRYUMVMWNMC-RITPCOANSA-N;InChIKey=RNBGYGVWRKECFJ-HWPJYKIINA-N;NA;NA;NA 304.9858 54.1 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 305.0031_139.2 0 23539106.5 19577010.7 20088839.7 16789653 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21079224.1 23680031.4 15816048.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17976839.8 20429862.9 37762717.1 81977218.9 40544617.7 40579829.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60343912 51860641.3 2402708.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15276693.2 12118580.7 40682072 35522952.2 16200149.6 20814023.4 0 0 0 1007621.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15628725.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40793273.8 39015522.7 87474755.4 4165935.9 39054856.1 3622301.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80449652.3 4564456.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38487755 13871593.5 34777868.9 29348095.7 17805022.6 21097387 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 52264102.3 49558780.5 0 0 0 0 0 1046033.6 0 0 0 0 0 0 0 0 0 0 0 0 0 6934667.5 5127652.7 8556671.1 0 305.0031_139.2 C00085;C00092;C00103;C00275;C00446;C00636;C00663;C00668;C01002;C01094;C01097;C01113;C01119;C01171;C01172;C01177;C02888;C02962;C02965;C03251;C03267;C03384;C03546;C03606;C03654;C03735;C03811;C04006;C04371;C05001;C05345;C06019;C06155;C06312;C06484;C10056;C10086;C10088;C14281;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;Oxidized dithiothreitol;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;3-Mercapto-2-mercaptomethylpropanoate;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;45-cis-Dihydroxy-12-dithiacyclohexane;Oxidized dithioerythritol;Demethylbellidifolin;1358-Tetrahydroxyxanthone;Norathyriol;1367-Tetrahydroxyxanthone;Norswertianin;1268-Tetrahydroxyxanthone;5-Nitrofurfural;5-Nitro-2-furfural;5-Nitro-2-furaldehyde;L-Gulose 1-phosphate;beta-L-Galactose 1-phosphate;L-Galactose 1-phosphate;D-Allulose 6-phosphate;Oxydeprofos M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;2M+H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;2M+H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;2M+H;M+2Na-H;M+2Na-H;M+2Na-H;2M+Na;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-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;InChIKey=YPGMOWHXEQDBBV-IMJSIDKUSA-N;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;InChIKey=KRHAHEQEKNJCSD-UHFFFAOYSA-N;NA;InChIKey=BGWGXPAPYGQALX-ARQDHWQXSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 305.0031 139.2 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 305.0697_69.4 18526167.3 16583915.5 15914650.3 15253185.8 9216008.2 31802584.8 22078051.4 21218515.9 20167803.5 18401327.5 27044442.9 15124414.1 10002494.5 17079380.6 33413919.9 14637600.7 15635590.6 13135065.1 25707444.1 25920426.3 21919666.4 24929581.5 17821772 12761676.4 22458233.2 14844253.4 14204639.5 20668724.5 32595966 27847194.1 19743619.5 22968604.4 18747240.2 13360162.8 19651328.7 18736144.1 17448108.8 21450223.9 28864802.3 11304284.7 7826586.2 15704542 35690132.1 21632835.3 16285168.5 34163426.6 19598259.4 23072076.6 15132495.9 13791174.4 17870099.4 22076189.8 16942876.3 17576807.2 10447598.3 21038870.3 27937327.4 32392618.1 22136563.5 23797492.7 29298389.8 35717387.7 23572259.1 9549819.2 26922064.3 21705023.6 19596009.4 16565424.6 25919602.9 20440744.5 27861382.3 16806580.6 29385681.5 34595824.7 16500808.7 16804859.8 12510154.7 34889003.8 18492169.2 26438922.7 13361115.3 25370672.6 19287077.7 15830919.2 19676867.5 19949657.2 19512225.6 11372933 23915103.3 10556623.8 20926053.6 10154090.9 19324211.1 25124259 19085440.5 16516080.2 14127196.4 12887692.2 12167299 18476526.1 20844112.2 14395058.5 13299852.3 15339235.7 28802450.5 20716236.3 27601787.9 18207695.4 14775407.6 37566725.5 23294056 20486694.8 27797557.1 21386440.7 24093233.9 15808488.5 11479892.6 10856791.3 14113605.3 25583456.7 14395270.1 20731142.2 23873057.5 14335816.5 21890697.3 11782102.8 25551609.7 23258723.1 15666783.4 27074087.6 16115912.7 13800931 27352639.7 24323041.3 15520149.7 10875113 21334646.9 0 28474580.6 11048348.9 11612938.2 17277342.5 18440303 15948524 12432118 22587225.3 22551879.8 21868318 33233487.9 18626123.7 21214288.8 6877440.9 14133062 12330232.5 17546161 12095725.9 25862087.5 10767419.9 9662317.2 15985460.8 19437962.2 17946730.1 11930469.5 21068178.8 18273286.5 16883990.8 23343355.6 29196200.1 34309100.2 35184084.2 20887093.8 19510869.5 17276908.6 21138978.3 9926850.9 15113120.5 19048724.8 21463041.6 19090647.7 23843972.5 41655390 13643589.3 28963107.1 20488308.8 24292694.8 25446494.2 15754826.3 16078827.8 17150977.1 18714630 17398636.3 23429536.9 17275128.1 27898246.9 18387754.4 16955526.9 17285915 15384756.8 20583781.1 18763103.3 13407781.2 12465325.4 23165366.9 20510551.5 20829044.5 23950783.1 20887384.1 44987169.8 23745945.5 10941954 18853172.8 18691640.9 23474355.6 28416251.8 21565990.9 24660762 28596360.8 21814385.6 21736196.9 23328850.2 18062962.3 25969221.8 15166275.9 14645522.4 25989968.5 24929981.8 18288901.7 16627786.8 28903063.3 16544101 22693061.3 15090411.6 20977685.6 26671958.5 0 16351074.6 14994820.8 18258893 9858134.2 36085863.1 17820365.6 23161059.2 13184375.3 12424664.6 11077468.8 14395751.3 12988373.5 305.0697_69.4 C01421;C02887;C09206;C09264 Daphnin;Sinapoyl malate;Sinapoyl-(S)-malate;Cichoriin;Esculin;Esculoside M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple NA;NA;InChIKey=WNBCMONIPIJTSB-UHFFFAOYNA-N;InChIKey=XHCADAYNFIFUHF-UHFFFAOYNA-N 305.0697 69.4 4;4;4;4 305.1452_102.9 0 0 0 0 0 0 0 0 0 0 618481.9 0 0 0 5044124.2 0 0 0 834789.7 0 0 0 0 103408.5 0 0 0 0 632632.5 2188644.6 0 899189.5 0 0 0 0 74021.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2681510.6 0 0 366455.6 270514.8 0 444496.1 538870.4 362492.2 8291641.8 450674.6 0 406484.3 578876.9 545405.3 0 538919.1 478633.2 3874573.7 0 0 950397.9 0 4288679 0 0 636433.3 1141318.1 1519765.1 840412.4 825588.4 0 0 407845.6 0 0 314736.2 0 0 649652.2 0 0 0 347314.2 0 0 0 0 0 0 0 0 492726.6 361025.9 0 0 643527.9 633133.1 0 175019.8 591958.5 604958.5 3760915 0 883487 251793.3 0 0 0 1058782.7 0 0 0 671550.8 1964824.4 0 0 0 0 1381466.1 0 0 0 0 0 0 0 0 1701025.5 973864.7 0 0 1499715.2 697445.4 0 1904451.5 0 0 5078878 0 0 0 0 0 0 0 0 1220447.9 278524.1 0 0 0 0 427741 0 0 0 0 0 0 0 0 0 0 1459301.9 1339668.2 0 0 1665386.8 0 0 0 0 0 0 0 2503148.5 0 0 0 351070.7 0 0 0 0 0 0 0 0 0 773201.3 0 0 735046.7 1084588.1 892802 340301.4 1419693.8 0 0 593588.4 635815.7 1052204.7 0 9125117.4 0 608019.9 826171.1 876080.3 279378.7 0 749027.7 1163084.2 980471.4 1695449.4 0 0 0 0 0 965703.5 0 0 0 0 0 1521013.2 755712.8 0 0 0 0 0 0 0 305.1452_102.9 C01682 Nopaline;D-Nopaline;N2-(D-13-Dicarboxypropyl)-L-arginine;N-(1S)-4-Carbamimidamido-1-carboxybutyl-D-glutamic acid M+H Unique NA 305.1452 102.9 3 305.1566_32.6 6587776.1 3488031.8 969465.2 839109.8 672504.7 0 1369367.8 1324027.8 82567.9 0 0 674549.3 112705.2 1163569.4 569285.5 409338.2 181863 1583515.6 0 765639.8 62085.6 0 2980380.5 2484656.8 648474.4 1763197.6 1633474.7 323771.1 0 0 1420385.3 57826.8 0 2351959.1 136960 0 620759.5 1293977.8 770694.9 2078543.1 921373.4 1114820.2 94052 74898.9 0 1458658.4 71453.3 601194.1 2394473 933677.7 5371929.1 5812365.7 2378234.9 1550539.1 0 235715.1 538940.4 1716807.9 446206.6 145687.6 1215825 0 951502.1 0 297952.8 0 2124783.3 2155215 624552.6 1083715.2 0 2144629.9 0 0 1519772.4 1227850.3 0 0 1199501.4 1519013.8 1082186.9 927105.2 4312.5 0 2259514.4 0 135109 440168.6 0 1632971.8 1750.2 1462138.1 724036.2 0 16358.4 54898.4 0 0 2972248.3 5427614.2 5907650.7 370268.2 1584071.3 0 777665.8 1126600.3 0 463257.2 2109590.8 0 0 880120.5 86537.2 1135465.1 1547308.8 1497756.4 285978.4 79196.4 685074.8 137035.1 2383283.6 0 1161538.6 0 977302.1 54442.7 1349502.9 78752.9 0 1442339.1 112804.1 0 2081957.9 1414735.8 741596.2 0 41477 3545634.2 1100770.6 2701382 70213.9 233054.9 1271913.3 0 976767.6 426850.1 2787616.2 2907629.5 5902104.5 6409153.1 2542076.5 2289070.4 167928.6 849162.1 516319.3 2050855.9 570218.8 1489178.4 1204495.7 304154.8 814087.2 431281.7 632114.4 1060049.9 175995.7 299285.2 493244.8 579973.8 2048977.5 219702.3 1259191.1 0 847475.5 1410932.4 1380007.8 521535.3 388941.6 1443515.6 0 1538601.1 851490.9 684831.5 200422.5 207526.8 533551.5 0 0 0 366863 2643989.8 161645.9 1070893.1 449359.8 0 203268.1 196961.9 4647397.2 3822893 4912498.8 4891053.9 663452.1 734909.4 1609827.3 0 20131.5 92951.6 0 0 995509.4 1018125.6 2384850 392253.6 0 381392.8 0 0 678686.4 0 922766.7 1198160.2 505572.8 0 795875.2 1086277.6 1841043.6 0 0 1439676.3 0 0 0 452462.6 2579155.4 432277.7 0 1506034.3 961912 0 0 1689423.1 0 1862135 1674912.1 784768 1031018.3 4183999.3 5711749.3 305.1566_32.6 C09068;C14348;C14614;C14637 Candletoxin A;Bisphenol A diglycidyl ether;22-Bis(4-glycidyloxyphenyl)propane;6-(Pentylthio)purine;6-Amylmercaptopurine;16beta-Hydroxy-311-dioxopregna-417(20)-dien-21-oic acid gamma-lactone M+2H;M+H-2H2O;M+2ACN+H;M+H-2H2O Multiple NA;InChIKey=LCFVJGUPQDGYKZ-UHFFFAOYNA-N;NA;NA 305.1566 32.6 4;4;4;4 305.1568_86.7 337293.6 746253.4 0 0 954370.4 0 881085.3 317619.2 918868.1 68151.6 0 704620.4 869695.5 584036 455388.9 879979.5 440514.7 931318.2 0 191772.3 1209173.1 0 131522.9 495603.4 897382.6 0 872449.7 1925550.2 0 0 1303674.5 956739.3 0 317085.1 213238.6 0 856733 877882.4 317165.5 653969.8 562590.3 692884.8 426046 236154.1 0 894473.4 1137485.6 1628391.3 1025534.3 1199525.4 1620229.4 117675.3 2076680.2 0 0 713631.1 1016810.1 638604.8 283562.9 1370917.3 1193085.2 0 478354 0 477268.7 1048340.7 592358.3 814668.1 226632.4 671258.9 0 794685.9 0 0 0 1059962.3 0 0 1147532.1 729616.9 1523949.5 279913.6 620252.8 949233.8 482532 609290.6 1245514.5 939344.2 0 221791.6 54223 570646.3 785482.7 428831.1 306502.3 778121.2 0 0 992077.5 820442.3 572282.6 472073.9 1078749.5 0 1068586.9 508587.2 0 576574.5 486585.8 0 0 500970.6 310658.5 671588.9 1489565.9 710120.9 499263.6 1470715.6 651907.3 334724.9 280306.9 0 849217 0 185536.8 783115.8 560736.2 628250.4 0 876147.7 608093.7 0 922164.7 568962.9 480426.9 0 330831.4 399464.3 892486 541624.9 269929.6 842320.6 723181.2 0 1226635.9 508925.9 1810981.4 2198361.5 1381209.3 1329424.5 648823.8 852126.8 685952 621230.8 561410.1 341255.7 655189.1 1255481.3 1181845 437797.5 616216.7 1283145.2 499280.6 283905.3 1029647.1 1010150 852876.3 850304.3 647547.2 335342.3 503917.9 0 1418165.9 374694.3 404736.9 1074916.2 395127.5 357422.1 0 1571454.2 767192.8 838294.6 79397.4 1385233.9 1148838.1 0 0 179235.1 269898.9 631897.3 928344.9 779921.5 213679.1 336874.5 742157.3 532398 1214200.3 1996618.6 1090181.8 1417916.1 685267.7 1072160.5 822333.9 747364.8 827413.5 1061764.7 0 0 242126 1627688.5 653208.6 605674.5 0 790980 0 0 622541.2 0 836126.7 463658.3 883838.4 633549.2 1337423.3 491906.8 837939.7 2397216 0 1277641.8 420595.3 0 435370.9 148109.7 382803.3 871251.7 0 426284.5 564217.7 0 0 309661.7 0 792890.8 825185.6 1291563 0 684173.1 545512.8 305.1568_86.7 C09068;C14348;C14614;C14637 Candletoxin A;Bisphenol A diglycidyl ether;22-Bis(4-glycidyloxyphenyl)propane;6-(Pentylthio)purine;6-Amylmercaptopurine;16beta-Hydroxy-311-dioxopregna-417(20)-dien-21-oic acid gamma-lactone M+2H;M+H-2H2O;M+2ACN+H;M+H-2H2O Multiple NA;InChIKey=LCFVJGUPQDGYKZ-UHFFFAOYNA-N;NA;NA 305.1568 86.7 4;4;4;4 305.1921_264.7 1003908.4 1018162.2 1749588.3 1174995.6 2048386.4 1653887.9 554196.5 1071153.2 402272.5 1203001.9 934044.3 512931.6 1243571.6 930355.1 903722.1 654968.5 1348894.6 857797.4 1231858.4 1070078 1310900.4 1072912.6 1610383.5 599717.7 1154472.2 1545200.8 1784350.1 1261899.2 1511293.6 1057613.9 1658757.4 765796.6 1066361.3 1263668 1437319.7 1255613.5 1151224.7 1869519 1745652.3 1739874.4 690663.2 1763710.4 2041802.5 1289502.7 1113958.2 975920.7 1122701.8 818630.7 2527736.3 1373224.5 1378505.5 1395244.1 1914898.8 1025561.3 756732.1 964275 1787064.6 1130364.7 1188442 1354800.3 1456316.9 985207.4 1199448.7 1115382.9 1184385.8 1234343.3 1988465.9 1479102.5 1984561.5 1855267.9 1118777.4 1494708.2 437359.5 1698954.9 883766.3 789439.7 2241026.6 991680.5 1682586.8 1780790.1 999904.3 1717075.3 718850 1367520.9 1737314.3 695900 702276 1022624.5 1532740.3 1610306 1360657.5 620930.4 1294506.9 766784.1 1441895.3 781243.4 1505910.4 1466548.1 621864.7 648797.1 813660.7 886023.8 1237116.8 1614370.5 1335068.3 1143525.1 1208453.1 1641092.7 632041 944605.8 1684407.3 1307695.1 926043.5 1501342.1 975780.1 2504745.6 898925.7 981505.6 928746.5 1147247.4 1134917.1 1510030.3 1258718.3 1222498.4 1330999.7 772393.7 1369115.9 1405385 893142.9 972653.5 920197.2 864520.4 1481583.5 1707759.3 1864600.2 1082086.7 1317900.9 1298219 2052249.3 1074042.2 738160.8 1469371.3 1170046.6 933554.7 2129040.2 960957.1 1064818.4 571894.6 2620138.4 828579.1 910547.6 1983477.2 1286701.4 1120822.1 1211989.7 1000221 1169992.1 1266147 768441.9 1028688.1 1377720.4 1571925.5 549368.5 1237747.1 1383311.5 1622409.6 1026527.1 1375057.6 778267.7 1764115.2 1927591.6 1021020.3 446138.9 1825144.7 986761.9 1590976.8 1719268.7 668926.2 1433868.9 1226333.9 1099432.7 2140160.3 1227820.8 1812839.8 2010357.2 886717 1405455.4 348866.7 1128282.3 1033498.7 1941266 1493707.9 662618.8 1122370.7 1399517 1331550 981098.6 767445 835537.8 2072455 981471 1170906.6 1036107.1 1336771.6 599769.1 1587922.2 652519.7 1362170.8 926014.7 1678317.1 1150842 762623.8 545441 1515497.7 691242.9 1109597.4 1309549.7 1383222 1870701.7 1102446 913375.4 1771975.6 1175714.3 1738362.3 1505141.3 670033 1592054.5 1729756.4 950696.5 1305420.6 1504171.7 646973.3 1409654.3 1379326 1898038.8 1157896.1 1827960.7 850453.1 639130.9 862320.6 1097412.9 944480.9 2197433.4 1313066.3 811847.4 1111111.7 771447 305.1921_264.7 C14886;C15169 16beta-Fluoroandrost-4-ene-317-dione;16alpha-Fluoroandrost-4-ene-317-dione M+H;M+H Multiple NA;NA 305.1921 264.7 3;3 305.2071_63.2 0 0 4186369.3 0 0 0 0 16655124.1 0 0 0 4348187 0 0 0 1195570.5 10406492.4 0 0 0 4792464.9 0 0 0 16890104.8 1909614.8 1718380.2 0 0 0 10337161 7780758.3 0 4256614.3 0 0 0 13882173 0 0 0 484398 0 0 0 0 8024691.8 0 7199469.4 1941930.9 11052758.2 6270625.8 7472349.5 0 11446721 9500056.7 0 0 0 0 1625994.2 0 0 0 5520956.9 0 18435686.3 0 0 0 0 6343818.8 8764043.6 0 2039326.5 1423655.5 0 0 5189980.1 11026206.4 0 0 24302451.9 4853041.9 0 4808277.3 6511433.2 4894385.5 0 0 0 0 0 0 0 5114331.1 3885794.5 4983015.3 19396892.9 0 9268594.2 514649.6 4632166.6 1401944.9 0 0 0 13097689.9 0 5955870.7 0 0 0 8551661.8 12418452.2 0 4381218.7 4824676.7 7689380.3 5288334.6 0 7639020.7 988196.2 4993347.9 0 5034777.7 0 11578959.5 6129024.8 806399.6 0 0 0 12561441.6 0 0 0 0 12529699.3 0 0 0 0 0 0 5185123.5 9065665.3 20432318.3 0 4944372.8 3673549.4 5842431.3 3836601.2 0 0 7336488.4 0 0 0 0 4084557.7 0 5794318.3 0 3135145.8 0 0 9916221 0 0 0 0 12394940.8 35003574.1 8385683.5 0 5021321 0 0 5157061.4 0 0 0 0 14184413.5 5559438.7 4949650.3 0 2239013 7471835 0 6093709.3 9773507 0 6616978.3 4778077.6 16349713.2 3381212.7 6036299.5 2146695.1 5218735.5 1383091.8 0 0 0 0 0 0 0 14690161 4362713.9 4205642.7 7207697 17303256.5 4122905.1 0 9672012.3 0 6138839.3 0 0 0 9458915.1 21332286.8 0 0 6498550 5519484.6 0 3144750.8 0 3676279.4 0 0 0 0 14664588.2 0 13345177.8 0 1811436.2 1257836.7 4922613.6 3878466.6 1627019.7 14117121.9 634809.2 305.2071_63.2 C12001;C13729;C17007 5-O-beta-D-Mycaminosyltylactone;Pinacidil;Axisothiocyanate 3 M+ACN+2H;M+ACN+H;M+ACN+H Multiple NA;NA;NA 305.2071 63.2 4;4;4 305.2153_40.5 6751257 0 0 0 3341545.6 9936097.8 4135405 8366746.3 4974524.8 18475937.6 9601241.9 6322797.7 6474545.8 7460255.2 5971389.6 4182419.7 6513912.3 3842252.1 9321079.4 6980051.3 8891867.1 19140284.4 7659870.1 7346988 8579671.3 0 6572331.5 9858029.7 25247520.9 10462777.3 8237070.5 6628743.6 6995379 10702324.7 10676940 8174004.4 4617570.9 5693090.4 7015384.2 2986817.3 8693603.4 7994324.1 5208194.2 7544826.8 10890890.9 5853866.2 5985788.4 5765486.6 4074659.3 16636144.9 0 5384623.2 6193233 0 20186800.3 4155884.2 9013873.6 2552318.6 1377624.7 4790015.1 7858385.8 9265046.6 7226049.4 11660252.4 7625793.8 11239078.8 6053344.7 3997009.1 4420555.3 7666931 7688727.8 4175662.4 11666081.7 15934637.7 13093450.5 5208057.6 8881029.3 17910228.8 10187025.1 7949818.3 7990707.1 6918775.9 13746935.5 2768586.8 6496393.4 9863282.6 6352388.7 11228829.1 4801312.5 5643222.1 0 4172714.5 0 11944117.7 4833721.9 10516408.6 6438751.7 0 5173662.9 0 0 21096461.5 3218762.7 7525856.7 3557661 4508873.7 6900279 9836868.4 3671888.7 10740867.2 14638639.6 5229964.1 14399917.7 9302698.5 7526375.2 12965676.2 2696527.5 6992482.9 10471511.2 4264095.5 5739034.3 8850634.5 4539314.1 0 7144866.8 5318598.2 6847174.4 5767014.7 7569178.5 6410252.8 2991761.4 12181353.1 8970550.1 8508286.6 4187137.5 19527450.4 4869229 0 5433039.5 9897684.7 5498701.6 17220819.2 6649434.3 10881599.5 12278318.7 9897923 13038005.2 12856351 7747564 0 5439052 843713.9 8519987.3 6819719.2 7736530.6 5054887 4547882.5 3419551.6 6430805.5 8410179.8 9990151.4 6196483.6 7193235.9 6523775.6 9910857.9 23687771.8 4683220.8 4848331.7 9849658.2 2828074.1 7227598.5 18809220.1 5986893 8222380.2 0 11330307.5 4382191.1 8680320.3 16309264 9231195.4 15678485.1 13125075.7 3037395.8 4187521.2 6831870.1 8356707.6 9601405.6 5496729.4 8169347.3 3283879.2 7982094.9 6539171.7 6109829.4 5578633.4 9608479.2 5584679.3 10577598.5 11213933.3 13811080 5479673.5 14927484.1 0 10099431.1 4771309 9178990.8 8218427.1 7429679.2 8073546.3 13078001 11806790.8 641296.2 13978582.7 7066037.3 6837275.8 8291018.1 4823753.5 6571332.6 11463749.2 9637365.3 4874484.5 2952635.4 3769551.2 19302094.5 9759287.1 6165068 6487090.8 7615556.2 11704287.4 2669721.7 6077376.8 11809771.9 7607844.1 4142388.9 3281299.2 0 4341843.8 3667682.7 15866942.2 8000857.1 4313365.7 6899305.3 3586732.7 5759613.9 12888351.1 0 0 11942338.3 305.2153_40.5 - - - - - 305.2153 40.5 4 305.234_26 0 0 0 0 1861975.8 8249599.4 0 381049.6 802260.8 9780104.1 2080582.1 1435253.2 800189.8 0 308260.6 0 1663969.3 0 0 626141.6 1089950.4 9012627.9 0 0 0 0 0 339363.1 432553.9 103637 0 2423398.2 0 7812431.2 5580053 0 365878.8 154378.7 2070799 434054.2 475193.7 508981.6 747641.3 140953.7 3310721.9 426729.4 0 1406167.3 0 0 0 0 0 0 1123954.6 1647667.2 567049.8 615174.9 1751812.6 604021 448892.1 2971833.8 1704871 5889914.7 528949.7 655629.9 0 610228.8 1503696.5 946152.4 14586079.6 0 6881454 5822054.2 0 0 0 0 1030702 595086.8 1305572 1599965.6 0 427928.9 785486.1 0 528627.5 599793.1 1271355.5 1438399.9 0 471186.2 0 546173.6 1104324.8 515809.6 0 0 0 0 0 0 0 0 593056.3 1256424 987118.9 0 796264.3 0 1092467.3 4037427.4 1162652.5 610287.2 0 1313636.7 0 1038279.4 1521551.1 2101540.8 544520.1 0 555898.2 0 5088349.6 2742218.7 0 530279.2 496323.6 1858605.4 1488503.5 0 829443.9 659781.1 706153 16316630.6 940489.8 0 2065651.8 1255256 1060802.1 2068354.9 0 1973576.7 1037692.8 1782926.7 0 0 0 0 0 0 0 2097219.1 0 0 1931430.6 305223.1 0 1197417.8 823256.7 0 0 0 970658.1 11334925.8 4174491.8 1367450.8 1081412.2 590830.6 3250160.1 0 840090.4 0 0 588981.4 0 222724.8 2515379.2 819765.1 4297643.8 2164164.8 731321.7 869081.3 318020.5 1673210 470232.5 0 2073783.3 0 656211.2 717854.2 130327.9 0 12223714.7 1770663.1 0 0 0 0 0 0 1025084.9 4391658.3 1961140.5 1778057.1 61038 8491488.7 7951857.1 0 0 0 0 0 0 1594596 2349289.5 862066.9 10313597.4 1256831.1 359135.3 2233007.2 0 0 1063037.5 737466.2 410100.9 0 1338054.4 183557.4 1142630.4 1058077.7 0 4098300.8 0 882144.9 127967 1111049.3 0 0 0 0 2952747.7 0 0 0 0 305.234_26 C19110;C19111;C19135 Isonoruron;Noruron;Triapenthenol M+2ACN+H;M+2ACN+H;M+ACN+H Multiple NA;NA;NA 305.234 26 4;4;4 305.2386_26 0 1235888.9 0 0 0 0 0 0 0 0 3551486.1 0 0 0 0 0 0 0 5949319.9 0 0 0 0 5138848.7 0 0 0 1504884.2 0 6345596.1 0 0 5869173.1 0 0 3687952.1 6148543.9 0 0 0 0 0 0 0 0 0 0 0 0 0 7522346.7 4629320.7 11035085.9 0 0 0 0 0 0 0 0 1742195.9 0 0 0 0 0 0 0 0 2913711.9 0 0 0 0 0 0 0 0 0 1902779.8 0 0 0 0 0 0 0 0 0 0 2444040.4 0 0 0 0 0 0 2732330.4 3160109.6 1659840.5 0 0 0 0 0 0 0 0 0 0 0 0 0 5050344.6 0 4685643.5 4432495.3 0 0 0 6642686.5 0 0 0 0 0 0 3020498.1 0 0 1439770 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6376502.3 3461456.8 2612735.8 0 0 3257621.7 0 0 0 0 0 0 0 0 3725750.9 0 4495995.1 0 0 0 3605245.5 0 0 0 0 0 32048159.9 5487054.2 4731278.2 0 0 0 1355889.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5404935.5 0 4231931.1 5985760.4 0 0 0 0 0 0 0 0 0 1406003.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4756468.1 0 0 0 0 0 0 0 0 0 0 0 1878644 0 0 0 0 0 0 6300377.6 0 305.2386_26 C14998;C15197 17beta-(1H-Imidazol-4-yl)androst-5-en-3beta-ol;17beta-Pyrazol-3-ylandrost-5-en-3beta-ol M+H-2H2O;M+H-2H2O Multiple NA;NA 305.2386 26 4;4 305.2475_25.2 3363047.2 35674311.9 21774238.4 17593899.6 3997404.9 4807824.7 3352765 4951435 4299430.7 6918183 19563182 3361988 2856841.1 2601685.8 4123905.1 4062518.4 3241356.6 4939293.9 16142638.3 6635200 7179705.4 2956414.1 3186351 19371537.9 5415251.7 24645724.4 21806911.1 8932169.3 2812801.1 15906588.3 5401980 5809584.2 19735683.4 4722088 3434054.8 15127325.7 19342628.6 4894215.4 2646940.3 5675725.9 2232157.9 4632227.5 6013813 5218838.9 4761603.7 4541780.3 5470616.8 3259681.3 18913390.6 18498582 41187010 36525811.5 21839066.4 25720948.2 6164749.9 3972407.1 4612977.6 5204652.6 4293026.6 4118084.4 5306425.8 20488088.6 3412351.1 4436865.2 4946499.6 6760765.7 4130336.6 6376853.5 4791688 5573783.5 18766681.9 7502957.5 3814903.4 5011366.7 23781125.5 22992086.4 3744683.1 4872138.6 4817202.8 5845704.5 8129152.5 4209064.7 4056009.3 3668507.1 4941368.9 3612218.5 5394015.9 3969694.1 4580154.1 4941418.7 4691373.7 9831950.2 5813508.4 4347407.5 2834318.4 5216620.1 6052913.4 21843477.1 20197122.6 39434579.9 29828109.6 23509898.4 18691732.5 3740731 5352958.1 3290006.4 5225947.4 4792290.3 6394977.3 6534241.4 3836882.9 5871311.1 7454501.2 3671255.4 20632711.1 3778605.7 17274544.6 22459808.1 5039650.7 4982676.6 1429586.4 27099311.4 5017353.9 18799471.4 5452687.3 6710807.5 3122069.1 5091336.9 9088015.1 3928603.2 4628309.1 11403752.6 8683414.9 6521229.7 3152004.3 8449467.8 5498310.3 1674163 5540420.1 5410916.6 5071900.1 5473509.5 1657202 2228247.8 6333566 5315274 17409635.1 15097179.1 43538238.4 39134236.9 19157991.7 15959235.9 4272461 11582018.1 3275464.8 4037508 4543986.2 4686722.4 3865764.3 4820709.9 4230267.1 4441000.5 12919189.3 6080268.9 15675177.6 5602314.9 4690349.6 5925269.2 10306003.1 5029071.6 4827175.3 5379250.1 2975096.9 23001139 20690606.9 12944062.1 23191377.2 3480505 7229972.1 4902543.7 7565727.2 4165866.9 4378246.1 4912794.2 6278138.3 4758240.8 5611984.6 4239462.5 3873740.5 5834985.6 2622626.2 3890060.6 4869597.8 6859333.4 7379138.6 4026290.8 21286644.4 17228792 44211526.6 43619152.7 20197976.1 20387490.7 5052602 5680078.9 4350675.5 5120772.6 6003866.2 9057924.2 4435093.1 12309068.9 4206524.7 5015438.3 7348034.3 5830090.7 5035440.4 5953329.8 11356921.5 5123190 4771414.3 5527051.5 7736625.7 5952464.1 17803601.3 14976469.2 5796445 6031043.6 19170323.4 4571532.5 4683111.1 4027431.3 3988886.2 5999418.2 4716152 6331589.9 2359172.7 4865068.8 2138861.5 6269418.3 15083317.6 5920511.5 3329200.4 6477946 3986078.7 17392253.7 19097704.9 42708212.9 4366699.7 305.2475_25.2 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+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 305.2475 25.2 2;2;2;2;2;2;2;2;2;2;2;2 305.2687_16.5 0 0 0 0 210712.2 0 0 438466.1 235326.1 0 0 232175.7 195546.9 0 0 200867 207199 228847.6 0 252073.2 210713.1 0 0 0 0 0 0 223629.7 0 0 0 820300.5 0 0 191860.7 0 181572.6 247142.7 237873 196354.6 228710.2 0 225132.3 240442 0 0 0 228029.3 225187.2 0 0 0 0 0 366722.6 162717.5 195965.2 79703 196715.6 0 598468.2 0 152801 0 209439.8 124737.8 218539.5 193831.3 381477.1 307397.9 0 265875.3 0 441789.6 0 357331.1 0 0 353030.8 257146.1 0 261811.5 206989.5 356160.2 119305 182344.4 281477.7 148814.1 182607.7 148779.2 478920.9 0 142082.8 0 266039.2 0 0 0 334411.6 0 0 0 268097.5 0 364551.7 365327.3 133245.3 219549.5 182552.3 0 0 278472.5 304070.3 273218.1 255071.5 156567.2 133696.9 144296.9 233604.6 238107 333133.6 0 312360.6 0 0 277346.1 220467.6 282197.7 0 276760.4 180237.3 527439 300298.2 220553.6 0 96277.6 155566.6 408615.5 372026.7 127779 196295.7 517289.9 0 257413.6 217422 64937 0 0 0 0 0 212553.6 270796 184990.3 750813.5 193329.7 282220 122594.4 0 251736.6 346502.5 161030.5 237062.1 0 311359.7 0 213361.5 317123.4 0 162317.4 227552.5 0 186154 227321.8 0 248251.4 155691 327278.9 0 94601.4 207079.5 330100.3 0 307457.6 343823.4 207876.6 0 0 319982.7 445249.5 242899.7 273615 452860.5 0 157197.8 267765.8 0 152901.6 132817.6 259664.7 0 0 0 215337 0 226233.7 235262 203070.9 245502.6 214087.4 179056.2 0 192100.8 251712.4 230187.7 0 257146.3 253418.7 186340.7 214282.9 256220.2 355333.1 247807.5 0 249169.7 252444.5 0 0 317473.1 243480.4 220354.6 701964.1 227309.4 230883 780520.5 652420 282423.6 0 165927.4 230098.1 229797.6 262022.5 290842.5 246409.1 0 0 229298 305.2687_16.5 - - - - - 305.2687 16.5 4 305.3034_22.2 4428208 7507652.3 2838772.2 5324490.3 4047434.5 2861797.7 0 1611362.2 0 0 0 10428941.2 199118.8 7272317.5 975358.1 0 1221309.9 3366821.3 1659691.3 1075784.3 209835 169140.1 1274083.5 544333.7 2215475.7 3656168.6 4697410.3 405258.1 2520917.1 0 0 85471.1 0 331404.3 682684.6 3075630.6 494009.4 73378.1 2994882.4 591673.2 32404 1102911.8 958258.6 755133.5 163066.9 1624105.4 467725 1293957.9 3224376.8 3315123.8 376207.4 677009.4 2445046.5 2455139.9 478068.8 1141264.5 2136337.5 2107173.2 434778.5 93683.9 2580028.9 5581607.6 767866.4 15043296.2 2034864.3 852841.7 1041184 326384 812718.3 591274.2 893885.8 5477709.1 205997.2 922024.7 2170115.2 2271402 1590698.5 296697.3 2390386.1 5013592.1 4045412.9 1831205.3 4297394.2 5647649.7 452443 1215681.3 104785.1 846201.8 191200.6 500299.6 755216.8 454847.9 414372.4 684479.5 213061 4546152.7 6020931.1 3766254.6 3962718.6 1543953.8 985498 2382448.3 3134453.1 0 2732323.1 654234.3 553131 784758.5 656354.7 1414868.8 675993.2 801975.1 727910.9 896801.8 1876619.5 990787.1 907107.9 1065688.9 3085948 905838 1945807.9 955332 1232121.4 2615355.2 1835629.4 1571626.5 1687043.5 786980.6 910536.6 866196 896209.9 905980.7 1895730.2 1696343.1 2694841.7 18176716.8 2301077.2 966091.7 1142369.4 916444 940876.4 1896574.5 2211870.4 1863409.4 3934114.5 3061468.8 3252697.5 3580491.5 975280.5 1564244.1 5402118.3 4092450.8 1587733.9 1756068.6 0 10207308.4 15448 351225.2 351129.4 760735.8 1885546.7 105713.3 5621176.3 2312486.7 60043.6 681856.5 151179.3 109559.8 396004.9 1617259.2 2300226.4 0 563688.8 3178049.8 3897699.9 0 2084336.9 826013 0 700361.8 2526736.1 1750927.1 271608.9 340593.5 551195.4 778589 221378.4 92746.2 538207.3 438494.7 408065.4 2863522.2 1027677.5 363179.8 3714026.4 4213036.6 8623251.1 8161484.6 2302237.7 5081747.7 1390342 0 705845.1 1674022.2 4548420.8 718139.3 800188.5 1057614.9 1022060.7 757793.9 3660992.8 0 863396.9 2492953.4 0 1022555.9 735547.6 1676252.3 1878806 912864.4 982137.5 671473.1 1492106.5 1365713.3 861921.8 858852.3 0 853383.7 1848737.6 1236898.2 1040328.4 653263.8 1048892.2 1829904.5 650269.1 943398.7 2056867.6 1447767.2 912519.8 1279092.1 948242.2 727688.9 813590.9 1869445.3 2093280.9 3913038.9 16278044.8 305.3034_22.2 - - - - - 305.3034 22.2 4 305.9043_67.7 0 1246266 625112.9 1916758.2 0 268457.5 140834.2 6104581.6 53380.6 150461 1825087.3 32522.8 2517779 1347099.3 1943554.6 2870950.6 2226981.6 3845285.6 3168201 4787667.1 3715367.1 3105413.8 1307489.7 3717444.9 3567886.3 2042822.2 3374794.7 2482970.8 8734795.6 0 2151919.8 615733.6 612827.7 2590454.1 6681587.7 1850599.2 324939.4 2506610.9 786378.3 2236581.5 2011863.6 956751.3 127725.7 0 1921281.7 3858031.5 0 3270782.1 129964.6 4981728.6 0 0 438264.7 2279200.7 0 3272705.4 4077904.9 4040318.3 0 3981638.6 6304767.5 4914889.3 0 1623459.3 3337968.8 0 288831.5 4368863 2255750.8 1598670.8 5760868.2 1470954.7 0 0 126296.4 0 0 0 1817366.6 4162121.7 0 4259382.1 5219918.8 4141753.5 1251627.9 4727392 0 197110.3 6541.4 1441575.8 1936444.4 2071732.1 179004.5 1837500.8 0 0 714565.3 0 3864533.8 1237533.8 2196808.7 2072023.9 3130388.6 700775.9 0 0 0 1715186.1 1086538.7 0 0 529075.1 3401675.2 4347472.8 4797830.6 1496711 3345703.3 5167698.7 5496538.4 555243.5 963138.4 8634882.6 1378097.9 838767.2 444041.9 2678304.4 1024082.3 0 1637025.7 2861366.2 574381.9 1844031.6 2381820.8 8172765.2 961190.2 761757 589007.3 0 2947685.1 558095.8 2644116.9 415364.2 1821797.1 0 3161986.2 833668 1137442 2522300.6 0 0 3355650.9 0 1116767 0 985281.3 621420.1 0 3661053.1 1562035.2 3107573.4 156226.4 3675163.7 0 1859278.1 764577.1 2084289.6 4498257.1 1449903.6 1843527 6520521.5 0 4219597.5 7117539.6 4214316.3 0 0 71075.1 2215744.1 3431265.9 3543842 0 3380882.2 4862268.5 0 0 4736468.5 0 1274436.3 3124212.7 2911870.7 2432605.5 3706026 2080553.2 6138590.7 0 0 3002769.3 0 2580887.4 2396525.1 983673.4 1358093.1 3039695.9 3244075 8541708.6 561095.9 2529031.2 2915853.5 0 0 579650.2 0 955597.3 2856642.9 5592942.4 0 3169193.8 0 3609710.1 859923.4 651672.2 5501817.9 914317.3 2292548.4 759129.2 3034129.6 1204064.5 8307550.3 0 1061473.6 2422954.6 0 0 0 0 0 0 1965731.1 827860.7 2895677.2 571863.8 942253.3 0 1178395.8 2327412.1 0 884974 305.9043_67.7 - - - - - 305.9043 67.7 4 305.9137_45.7 9779689.4 5194962.1 7510161.8 10214836.6 5454276.6 2986485.7 8022447.7 4600457.9 7820469.3 7618858.2 4094029.7 6302033.9 4411795.5 4034247.5 3832089.9 4737519 4721683 5978543.6 5811127.5 3849872.6 7646917.7 3983764.2 4229628.5 4291015.3 4220477.7 9364115 9631623.4 10201110.1 5262696.8 4151194.9 6455380.5 3031815.8 6848166.9 4656203.4 8008400.2 3931603.3 5986175.1 6381916.8 5124791.8 8449178.8 6879719.4 4576959.1 6780978.8 9720103.7 5520153.4 10314738.9 10519798.7 11314651.7 13812119.2 5247257.5 6658122.7 4663880.5 2666946.6 6582358.8 8138963.5 8672644.6 7230256.7 5398451 6804697.4 6123801.3 6045921.6 6748240.5 13962287.9 6974379.8 5479493.6 6464651.6 8706278.2 7762143 7463606.3 9570004.1 6215351.8 8474260.9 9696417.8 6597891.9 8819054.1 5616981.5 6316792.9 8155615.6 7108372.1 7351662.4 6760824.3 7573489.1 8374655.2 4341881.4 6031546.1 4837775.2 7069061.6 4363017.5 7856067.7 9631554.4 5617417.2 4767989.8 6558034.6 3377360.7 2373667.4 5854692 12925079.5 6319754.2 1651699.8 6706828.9 1715048.7 6026558.8 5063471.6 4138396.2 7356043.9 7572250.9 8549382.8 6676729.7 6257539.6 6281532.4 10022815.7 8637339.4 8453453.9 8941759 8437782 6289896.7 5985611.5 4804087.1 6537271.6 10018620.3 5966927.6 8025021.7 4346900.1 7274366.8 7770204.7 6290167.1 0 6108033 4533962.8 6512602.7 6547144.8 8199531.5 7749258.3 9458899.1 5920413.3 6248495.2 4446724.8 0 4727460.1 12363401.1 9101268.2 7393019.1 8860834.8 7011169.4 8329777.4 8758565.1 10472826.8 8926259.5 5652402.6 8647712.3 13103763 4405995.1 5297794.9 3719206.6 7485944 2411819.2 4155913.1 4975174.4 11846397.5 5814171.7 3632061.2 5917849.3 6927519.6 8865965.7 5697953 7746561.4 10042084.6 8529746.4 2841091.9 5826627.6 4348530.4 7383010.6 5303358.8 7092905.7 3514680.9 4665580 8452708.7 7647306.2 6299608.2 8051499.3 7929355.5 5926391.8 5247585.4 11896743.8 6148757.3 6378342.2 7232566.6 7961930.8 9575096.7 13620646.6 8431042.6 5927771 6399479.4 5317360.3 5033005.8 4686191.5 7932775.7 7930679.3 8565672.9 6276325.2 6057261.2 2769833.9 7693348.3 4898873.6 6654730 7658023.8 7290257.5 9768627.8 8205864.7 7522332.4 12940098.2 6881796 6266536.7 8155709.6 6242245.3 11523888.9 6641145.8 4534685.1 8191244.9 10332484.5 11115510 7545657.5 5918365.7 6696965.6 5148066.5 8664471 6089353.3 9366889.7 6461490.7 9735620.1 6695662.1 8651476.8 7720193.2 6769038.7 0 6686814 4183008.7 3412519.8 5939596.9 5394890.2 4706322.8 4035432.9 4924319.3 2803836.5 10016505.6 5253163.5 6327441.2 305.9137_45.7 - - - - - 305.9137 45.7 4 305.9476_262.3 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 786370.9 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 893329.9 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 229925.9 1186480.8 0 0 0 0 0 891389.1 0 931384.4 0 249130.2 1001487.4 0 0 375141.9 0 0 0 0 947555.2 0 650949.2 0 484875 393048.6 959234.5 1070153 0 639022.5 1700704.6 519274.2 0 1099133.2 0 0 0 0 0 0 0 0 0 0 0 198702.9 0 924232.5 0 1448167.6 0 396814.4 354797.3 1301489.9 1480115.3 517329.5 0 1153114.7 1475298.8 1637332.6 643574.2 779948.4 786393.2 990726.8 842465.8 1084853.7 1128516.4 0 450991.3 675207.2 0 0 960108.7 0 238041.4 1722381.2 1097022 0 743732.6 208049.7 0 1228814.3 0 0 1211009.6 1048019 564577.6 141366.1 896582.6 0 0 0 0 0 0 0 0 0 683694.4 0 839635.9 0 0 910992.5 0 0 0 444213.2 0 0 822716.7 1079563.6 892458.4 0 365470.2 668993.9 0 0 359767.9 0 541994.1 1011608.7 874057 251354.2 1358297.6 0 1631997.3 0 643069.8 682583.7 882519.8 1637576.5 2058607 777480.3 1074587.2 0 1058988 234609.5 0 0 370774.2 305.9476_262.3 - - - - - 305.9476 262.3 4 306.0336_203.4 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 302392.5 0 0 0 851590.6 813221.7 0 0 0 0 0 389476.3 0 0 0 530977.3 737897.3 0 0 422875.6 0 0 0 605827.9 0 0 0 297679 0 0 299427.2 1006174.6 499587.8 0 754094.9 1079388.3 1057204.2 708382.7 0 0 0 0 399655.6 0 0 772756.2 0 266494.8 603435.7 466992.8 0 0 0 252473.7 0 0 0 0 0 0 0 0 0 0 438344.3 0 0 591115.1 0 389777.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238244.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 519328.8 0 0 0 0 0 0 0 0 0 264630 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1175129.9 0 0 621349 888464.1 0 0 0 0 853900 0 0 467520.3 0 472226.7 0 0 0 0 403767.7 697690.2 0 0 0 0 0 0 0 0 345447.1 0 0 636852.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370956.3 0 790363.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165377 0 0 0 306.0336_203.4 C15297 24-Dinitro-1-(3-nitrophenoxy)benzene;24-Dinitro-3-nitrodiphenyl ether M+H Unique NA 306.0336 203.4 3 306.049_94.8 1787629.2 1090455.4 1376209.1 1142684.7 2169665.4 2251092.8 5584908.9 3788366.5 3541598.5 3989594.4 7160768.1 4437774.9 5399507.1 3099524.6 4601338.1 4714255.2 4777834.2 3152849.9 3995104.3 5146938 3870385 7594506.3 6960883.5 7748830.8 5598290.6 2977765.1 0 3473401.9 3252768.9 5225829.8 5677993 4454422 0 4635235.9 4281568.3 5566116.9 4720706.6 3082958.1 6079342.4 1723038 2985184 2969853.6 3074516.7 4805964.2 3822333.8 9931207 3684482.3 2675734.7 1880090.1 2232768.7 2321670.9 3503288.2 1955492.9 2049609.2 3627515.3 4478373.9 5819422.6 3257813.2 7830895.5 5277180.4 6098888.6 6618134.7 9715452.3 5618569.9 8029304.1 4828144.7 2523743.9 3752452.3 4103686.6 5628122.8 3095117.9 2468975 2827112.3 2774931.3 1452963.8 1180667 6912463 6556186.4 2358730.7 3284589.4 4464308.2 4620670.6 4412271.3 3966488 5502588.1 4734036.8 2167998.5 5493905.4 4292957.8 5511856.9 3881109.4 2370149.1 2890108.5 6658479.4 2495285.9 3440322 2189682 1898661.1 1571267.9 1333781.4 2738507.2 3140008.8 2736764 7091663.8 2492147.7 3958874.1 6414844.1 1676912.5 2796327.6 4192218.3 5893456.9 6187266.1 1676369.9 6966658.1 6373669.6 1564925.8 2245918.4 3563459.5 6402311.2 1935484.9 1612873.6 2239413.7 2465659.7 3055171.5 3741081.2 992625 4809294.9 8247310.3 3380795.6 2331468 4727738.5 4337090.9 1203769.7 3427146.8 4198348.8 6074508.2 5181881.3 1970838.7 4223514.5 6234649 5449898.1 1012684.3 7263677.9 2292869.8 3974330.4 4141790.6 2580736 4200968.2 2541630.5 2011652 3073967.5 1178523 6543473.1 4958018.4 6980011.7 2915815.6 1986816.2 3979836.2 2251423.7 4320191.6 4875534.7 4217371.2 5665375.4 1637717.1 3829293.3 5220436.9 3234957 2805196.8 2269935.2 5166057.9 3647401.2 4494165 2309009 2887071.4 1808837.6 1893400.3 2527206.5 9268140.8 4102406 5903718.9 2618178.2 3730776.6 4018864.5 2221816.1 3646228.2 778015.7 6080580.3 4327576.9 7399676.5 2435249.5 3125418.4 3983008.7 4059266.6 4838472.1 4955517.5 6829049.7 3742497.9 1307742 1377656.3 1355337 1822904.7 2729082.6 3299853.6 6641633.9 5170541.6 6977992.2 8440552.3 5031021 6064270.6 3787830.3 2720981.3 4247344.7 4920794.6 8836822.8 3430987.8 7251219 4125881.3 6336966.8 2274690.4 2019097.1 2863897.7 1924111.2 2736854.5 2263865.5 3420386.6 1731325.5 4378416.1 6306673.5 7129058.6 1543349.7 3246129.8 3926364.2 3400924 3320197.3 3307140.5 2175101.7 5005390.7 3444584.5 2371650.1 3118360.3 5439768.9 3379475.9 3701442 2323816.3 1524386 2213819.9 2094115.1 306.049_94.8 C02354;C02354 23-Cyclic CMP;35-Cyclic CMP;Cytidine 35-cyclic monophosphate M+H;M+H Multiple NA;NA 306.049 94.8 1;1 306.0616_27.2 0 0 0 0 0 0 0 0 0 13803277.5 0 0 0 0 7056834.5 0 0 0 0 0 0 27659836.1 0 4384572.7 0 0 0 0 13581928.9 0 0 0 0 31705220.4 0 0 0 37438064.4 1460749.1 0 0 0 2778509.3 0 0 13887495.5 0 0 0 0 0 0 0 0 0 0 0 9315106.4 32629925.6 0 17570121.4 0 0 14575141.6 87156681.8 0 0 18282099.9 15860212.8 20074023.7 0 0 11835253.1 0 0 0 21616118.9 12764490.5 2160572.1 8969014.4 0 2503297.4 0 688549 4300525.2 0 1044074.9 1810764.3 1309929.5 0 61876659.1 0 0 23222499.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3581471.9 0 36160458.7 0 0 0 0 19217199.1 0 0 0 0 0 0 0 0 0 0 0 33891765.7 0 0 67134818.5 0 0 0 188935.2 13358438.9 23858770.1 25886817.5 0 1881860.7 269549.5 35166184.8 0 4385771.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2383517.8 0 0 0 0 0 0 0 0 0 4430466 21103113.3 0 0 0 0 0 32856134.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3435328.6 0 0 0 0 0 0 0 0 0 0 29922461.3 8407854.3 2806129.9 0 45478101.1 0 3858909.1 6821688.6 4143361.3 0 0 0 39976101.5 25579593.3 83985999.9 5817389.2 0 0 8028859.7 0 0 0 0 0 0 0 0 0 0 5607303.7 14640765.2 0 6559978.6 0 8280511 0 0 0 0 0 0 0 0 0 306.0616_27.2 C06620;C11930;C11931;C17139 dTDP-34-dioxo-26-dideoxy-D-glucose;dTDP-34-didehydro-26-dideoxy-alpha-D-glucose;dTDP-26-dideoxy-D-glycero-hex-2-enos-4-ulose;dTDP-26-dideoxy-L-glycero-hex-2-enos-4-ulose;dTDP-34-dioxo-26-dideoxy-L-glucose M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H Multiple NA;NA;NA;NA 306.0616 27.2 4;4;4;4 306.073_69.4 2051178.7 1473690.6 1869034.4 1610673.5 0 2955990.9 2624842.9 1837633.1 1944249 1720578.1 2279459.8 1503351.9 860293.7 0 3121250.2 1224883.5 1296246 1231695.9 2313879 2577910.1 2331096.9 2748135.5 1867967.8 1229556.7 2250647.4 1326858.5 0 0 3165945.1 2788350.1 1928946.9 2007633.2 0 1158623.3 2436129.4 2784793.1 1739304.9 1951682.5 2572399.4 1138088.7 887691.4 1677940.9 3607042.5 2086765.1 1404972.9 3737580.4 1661719.9 2016422.4 1462119.5 1219417 1536686.1 1744246.4 1488046.6 1735351.7 928237.3 2009795.3 2511109.1 2643551.6 3490802.1 2158662.8 3429890.1 3313115.9 2372770.6 0 0 1944722.8 1752932.9 1975200.3 3316597.4 2165315.5 2453453.8 1390128 3040202.1 2906005.3 1607729.2 1728729.7 1256173.9 3349368.7 1828454.8 2716596.1 1163242 3367916.8 2069077.8 1461334.9 1971725.3 2807070.9 1847800.5 1250910.8 2483393.1 902225.1 2266785.6 1119583.4 1688729.3 2678903.8 1751034.8 1752328.7 1869295.6 1240703.8 1239273.1 1545320.2 2211191.6 1393465.9 978539.1 1278147.3 2680772.2 1903743 2612974.6 1576950.6 1158409.8 3533800.7 2283472 3070304.7 2585822 1717081.1 2290755.6 1851194.1 1262130.2 1052096.3 1319449.7 2547678.5 0 1772557.6 2009091.3 1295984.6 1788374.7 941350.1 0 2328274.2 1258362.6 2635672 1485620.3 1425161.9 2053425.2 2615335.8 1332802 0 2153300.4 0 3161223.5 0 2387441.3 2072170.9 1526837.5 0 954516.9 2943367.4 2431245.5 2413993 3479620.3 1773040.6 1878103.9 0 1097449.3 0 2784782.2 1045948.1 3153660.5 889506.1 835365.9 1354841.6 3053125.7 1618039.1 0 2079208.5 1780033 1320071.5 2088171.3 2882152.6 3110997.1 3318214.6 1376629.5 2132217.3 1553122.2 2977634 761966.7 2147209.6 1647252.5 2299586.8 1709864.9 2208530.3 3625918.3 1297051.8 2863645 1645635.4 2283285.7 2526002 1791900.7 1380235.5 1524112 2062707.4 1694705.4 2115794.3 2147600.7 2765773.8 0 1664624.9 1590541.6 1574377.6 1634731.6 1151301.4 1901496.6 879021.3 2630793.9 0 2350850.1 2897633.3 2374812.6 0 2390071.8 1502424.8 0 2345575.5 2373391.8 2885386.3 2165785.8 0 3050472.4 0 2188043.8 2479697.4 1661013.3 2974557.9 1603807.6 1616764.8 2490655.6 2467618.9 1892069.1 1253985 2922346.4 2167190.5 2697178.5 1178735.3 2051875.5 2471499 0 1719998.5 1356962 1917338.3 822353.3 4061604.1 2337572.7 2274696.8 1386484.5 951503.8 1363381.1 1279811 1227787.2 306.073_69.4 C20559 4-(beta-D-Ribofuranosyl)aniline 5-phosphate M+H Unique NA 306.073 69.4 3 306.0868_69 2424929.6 203351.8 0 327152.8 1983478.8 0 505980.9 738106.8 776672.8 637482.1 0 594282.3 553173.6 0 1561978.8 678699.3 328677.6 379575.7 0 0 1642961.2 0 767773.2 87832.9 737109.9 0 0 0 0 43408.4 905991.8 470264.2 0 993620 0 0 0 723519.4 492546.6 809141.3 1397985.9 0 0 2016594.1 2257631.7 0 2426300.1 2234422.7 298393.6 1432648.8 1556924.3 678191 0 0 944692.4 580767.6 547052.5 924531.4 0 549863.6 0 0 0 0 0 879161.9 1017136.3 0 0 1359001.6 0 911582 0 1927145.3 0 0 890588.2 0 1338384.3 0 1278282.9 0 1525260.9 0 0 2810814.8 548489.7 1155215.4 0 1141236.8 0 1568739.7 977917.2 0 533268.3 1180047.3 0 0 0 237195.3 0 0 704500.1 752388.2 1004261.6 0 0 936063.3 1022812.8 0 1009089.6 0 0 1030881.2 867966.5 1334632.9 1078137.9 0 792719.4 915577.6 0 747739.8 779477.5 5100737.8 897250.8 1037993.6 0 0 898747 0 799507 744449.4 0 0 933263.5 0 0 0 0 1881406.6 0 0 1019914.4 0 1025360.5 1316080.7 0 0 0 1068983.9 447027.7 579664.6 409648.5 0 2315504.9 0 0 1176693.9 1978284.8 1607821.5 0 1138836.2 0 601059.3 556459.1 894187.8 848720.9 547228.5 0 0 340043.8 828340 0 0 0 0 1207321.8 0 719165.5 1046311 487540.9 428207.1 0 813278.7 0 0 0 1907142.2 929404.7 852202.7 1148329 0 0 0 0 896302.1 758260 0 1890378.1 1058764.4 0 616623.3 0 0 0 0 0 0 775221.8 0 0 0 0 0 681991.7 0 0 0 1604164.6 1004811.8 1379689.5 0 0 0 734133 0 0 558994 533945.2 0 0 1355427.2 653745.1 0 0 1833405.6 969777.3 0 1375254.3 0 0 823371.7 0 510186.7 0 772544.1 1021993.3 306.0868_69 C07693;C13752 Fenoldopam;Phenylamil;Phenamil M+H;M+H Multiple InChIKey=TVURRHSHRRELCG-UHFFFAOYSA-N;NA 306.0868 69 3;3 306.2136_76.2 2913551.6 3520762.1 2455682.1 2017166.5 4678492.8 4365254.4 4873304.5 2238406.2 9276463.2 2379918.5 3157314.9 5355086.3 3136232.5 4737912.2 4703490.2 1040912.5 4605016 7304512.1 10172944.8 10227256.4 12360594.3 6504046.3 4135451.6 8930281.5 4659376.8 2372830.2 2235428.3 9092348.7 9848144.1 2980703.2 5578244.4 3164109.2 2508369 8282300.2 9189001.9 2629858.9 8393300.6 3445618.6 4185580.8 3494001.2 4023702.7 5242465.8 3988421.5 6772766.6 4207528.4 5757514.9 1612264.6 3445585.1 1825588.8 1324177.5 3625686 5578560.2 3742425.1 4179129.4 5627026 2033294.8 2544554 3216342.8 3378445.3 8024557.2 5708974.9 9676068.4 3288604.6 5385819.2 5587008.4 9279341.2 5798045.8 6204622.1 4323406.6 7754834.3 6696109.7 2720946.8 12446381.5 6330813.2 3070219.9 3309324.3 2058983.9 16604932.4 3159030.5 5599164.2 4068723.1 6824948.2 6745953.5 2995911.6 4408105.4 4949500.7 4383259.9 2646742.8 7902450.9 3177493.1 4389689.3 2889396.7 2693965.3 4506765.4 3035486 2536460 3212727.3 2140956.3 1897230 4331945.6 4131139.7 2488653.6 2496976.7 4575266.8 5913309.6 4186393.2 6118853.1 3026664.5 4349883.8 8598207 6356452.8 4483306.1 7054618.3 8103710.6 5381462 2151440.5 3770092.9 4997997.2 3254310.2 3863234.5 1961139.8 6053630.1 6103338 2525135.6 10270350.2 4425033.6 20500879.4 5902229.7 3458319.4 5953559.5 5332398.6 4078358.4 6300901.4 4716224.9 5200263.7 3869506.5 5159358.9 0 4343075.4 4185398 4370702.1 2399243.4 2378485.3 4353773.3 4376854.4 7484239.9 4952460.4 5829699.6 6674791.6 3495930.2 4408140.1 0 3652909.8 2505787.2 12110718.5 2899412.6 1939656.2 4898787.9 3943787.5 2702847.5 5294868 4347876.7 3094775.9 9518878.9 3929325 7031597 6190666.7 3120687.5 3464458.2 2900364.8 10337490.1 8600575.9 5004944.7 3866737 0 7408690 6094217.7 3380526.5 8658091.4 5698277.7 4422071.3 4262939 2676981.9 8575781.1 1850054.5 8617395.6 3262116.6 6726628.3 9615657.7 5383553.5 3922545.1 8370128.8 4963569.4 2375284 3263299.5 4428750.2 3343348.9 3390460.9 3951132.1 3934253.7 2844322.4 2140565.2 7619752.1 5558761.2 4468237 7996191.7 3324354.5 11453547.3 5144387.9 4538315.8 1349225.2 1474778.5 4163048 10815121.7 8263155.5 5829139 5467527.1 4468884.5 3814326 4891305.3 7706450.7 4149928.6 2744386.9 2765313.5 7403385.7 3507049.9 13793499.3 7168759.2 2003942.4 5224433.9 3944114.5 4758318.8 3767950.2 2039308.1 0 3566490.2 3675457.4 3091317.1 4087474.5 8931741.9 2179323.4 7190705.7 5564559.8 2087792.5 1677210.2 3161007.2 2621454.3 306.2136_76.2 - - - - - 306.2136 76.2 4 306.2275_36.8 0 0 0 0 0 0 0 216655.8 0 0 126795.7 0 303133.6 0 2037183.8 727376.8 0 2180975.3 945912.7 0 0 251114.9 160121.5 5195599.3 1594451.6 117542.4 117318.7 0 2204680.5 0 0 756370.7 0 0 0 169874.3 4559337.1 0 0 408106.7 920082.1 1576146.9 211636.1 1715652.8 1004656.9 0 0 0 0 0 0 0 0 0 0 889853.5 0 0 0 0 0 0 0 0 0 0 0 0 0 1094512.7 0 0 0 0 0 0 0 0 0 0 0 1483416.8 0 0 1002612.1 0 0 0 0 1521333.8 2703244.4 0 0 0 231347.7 2175327.4 0 0 1232962.9 0 0 90120 0 0 0 891032.3 0 0 715608 0 0 1181915.8 0 3522412.5 5376236.5 0 0 0 25565.6 102080.6 1175747.5 0 0 0 0 1336053.7 0 0 0 0 0 0 1051829.4 0 686990.9 0 0 0 887798.2 952524.7 0 92017.2 0 0 0 1787592 0 0 0 0 0 0 832942.6 0 620849.4 417506.7 0 866225 0 38832.9 0 0 0 0 0 0 0 0 0 3563660.5 0 0 526060.1 0 0 1176386.5 0 0 0 0 0 0 0 0 0 3024674.3 430258.5 319005.6 0 0 1513390.7 1012241.1 0 0 0 0 0 0 0 0 0 0 1154854.5 0 0 423913.4 1867914 0 0 0 0 0 1425156.5 215707.2 2002735.2 0 0 0 0 570788.9 0 0 0 0 1263790.2 0 0 2314290.2 0 2099714.6 0 0 0 0 0 0 524943.2 0 0 0 0 0 486750.8 0 0 0 0 306.2275_36.8 C15884;C17044 2-Ketospirilloxanthin;2-Oxospirilloxanthin;Pachymic acid M+2H;M+2ACN+2H Multiple NA;NA 306.2275 36.8 4;4 306.2428_224.5 671653.4 1133208.8 1021087.1 795748.7 1012816 1232916.7 1313367.1 957782.8 804498 694833.5 871929.6 620178.1 297474.8 331886.6 1023198.2 569136.7 491879.2 621411.7 791359 518464.6 1389580 930301.3 1140718.3 694178.3 724202.3 939462.4 733568.2 831028 1220413.3 619765.9 1496859 873687.6 1361658.9 1085605.5 881495 1464151.3 1761408.4 662084.2 1851589.1 914232.3 1123306.1 1208933.5 1291667.2 912124.5 788604.2 1675824.8 1095912.4 1542432.8 1249499.1 1450594.7 1056168.9 1525296.5 1045344.5 1280586.3 868468.8 646777.4 603781.5 264332.2 727716.2 1158448.4 695176.7 956743.7 1036207.5 874616.7 961001.1 702857.3 829102.2 954283.1 769460.7 1029860.4 789590.6 540186.9 1599802.9 1611534.2 1548634.3 1627040 1024979.3 1153199.9 1883654.5 366560.6 865333.1 1001167.2 573353.1 1206157.1 930165.4 953577 1112002.5 877766.3 1329300.1 255161.9 1012715.1 1361850.6 1167590.6 1100424 518038 1308650.3 999018.1 1132106 1405298.8 1540332.1 1610396.3 1450813.6 1927939.3 1223400.6 1344000.9 1156808.5 2344655.5 733223.9 1485812.2 1040062.3 787330.2 751377.5 875033.2 882037.9 1237176.1 669884.8 1062038.4 778811.2 990041 951360.1 1060854.2 1031565.7 650070.7 921540.9 852536.2 743632.5 584111.9 514596.5 1208903.2 1028114.9 1380672.6 905561.1 645742.9 633282.7 775308.3 689592.1 532653.2 876300.7 654019.1 1170320 518650.8 707816.2 1206220.5 922165.3 785405.1 432662.8 1041596.4 1157580.4 1480991.9 536615.4 981792.3 1299718.1 1446406.6 1234615.2 548732 741357.9 1045624.3 736976 491263.2 792927.5 1431209.1 899916 893921.5 1216167.7 479274.2 1563209 687687.3 945452.1 439037.6 549961.5 473879.8 582605.1 1397491.4 1037947.1 1249286.8 636592.8 632915.9 1296918.4 981053.2 879028.9 1279560.5 1181857.7 1140042.2 1099603.4 1853153.1 1480613.9 1856947.2 1082947.7 874527.1 556408.8 1095747.4 524004 1306062.8 1259869.4 1000275.1 1177034.4 1163414.3 1090048.1 1439163.7 680628.5 933997.6 820330.2 855110.3 1185536.9 743100.1 823715.9 815807 1026661.2 1167335 1066869.4 1000133.4 940803.5 782189.5 1351467.6 951092.4 897645.3 665905.3 674214 1287974.8 859915 1106019.6 741809 1796432.6 1390169.8 1466862.1 916858.1 1499503.6 1428565 796635.2 1497036.8 1311325.5 416151.1 1324037.1 1367513.9 578413.6 501715.7 779183.2 1231053.7 672880.5 1222602.3 613170.9 1400742.5 909460.9 704637.9 2177788 1764071.6 552395.2 306.2428_224.5 C15281;C19950 17beta-Nitro-5alpha-androstane;Samandarine M+H;M+H Multiple NA;NA 306.2428 224.5 3;3 306.2511_21.6 0 5482791.9 3826949.4 439875.5 236937.4 0 0 462073.8 492637 912306.6 3320885.3 0 507728.2 0 121598.1 318192.6 464285.1 484257.8 2296125.6 3569.7 76123 168226 0 3669351.5 430578 1708830.3 3402397.9 1232038.9 218142.6 2058763.3 0 379219.9 3187873.1 145251 173177.3 2284956.6 3305374 0 0 571007.5 0 94894.3 0 181609.2 0 0 702710.7 0 2061664.1 1475338 4623100.9 5908690.5 1441626.7 2084655.3 0 193080.8 271821.5 250835.1 422408.9 0 304266.5 3145878.2 387112.5 729605.4 201581.9 148319.1 0 444335.8 620746.7 214098.9 2153627.1 920968.7 158154.6 415541.6 3852072.2 2033791.4 159743.9 454219.5 446632.7 158663.9 215465.9 420995.1 147834.8 143195.7 43188.3 243719.6 808595.4 237083.3 455433.6 398951.4 255122.7 1324098.1 503002.9 176028.2 161649.2 1218637.2 566925.9 3012957.5 3616024.6 6108927.3 4143738.5 770183.6 4357915.9 0 745714.4 371324.1 382891.3 323920.9 378653.8 322626.7 224770.7 312692.6 381528.8 0 3770585.5 302951.3 2997711.1 4928721.9 399143.8 257946.3 208879.2 2563890.7 315288.7 364425.6 576683.6 192441.5 777421.7 203955.9 865606.6 281452.9 297136.2 1134584.8 847407.3 313515.7 336092.4 867448.2 201365.5 302833 678534.4 458729.4 0 752615.6 259946.6 242414.8 518561.9 210217.3 774328.6 0 6367704.5 6328299.8 2403273.8 247005.8 345999.2 1367978.2 240768.1 226718 362773.4 244429.7 409864.3 261673.7 274913.3 0 1806124.6 0 2272045.1 0 297925.1 300079.1 1133972.7 332604 383457.5 0 118425.3 2370012.3 1866174.7 2554080 3257073.6 0 555726.7 409291.6 675066.6 180987.1 443649.8 255702.6 357261.5 332732.4 373240.6 351863.2 320440.5 576640.4 394357.3 390244.5 0 589492.5 315109.8 356044.8 2192130.5 827096.4 6900631.9 7389076.5 869578.4 2093321.1 284967.2 458714 382679.4 547432.4 1201117.3 910799.7 562137.6 2709635.9 484248.8 409785.9 436973.8 351111.6 338930.6 776184.7 716054.4 302157.8 438338.8 584083.1 812696.2 547461 1303690.2 1232381.3 466421.9 640052.4 4168038.5 338545.7 671124.3 428678.9 456198.9 531481.7 646981.6 1101820.9 531150.7 363099.6 340888.1 440549.1 2181043.7 358228.5 339074.8 510364.6 614847.4 424253.4 333856 6682426.6 524355.4 306.2511_21.6 C07529;C07887;C09865 Bupivacaine;Marcaine;L-(-)-1-Butyl-26-pipecoloxylidide;Levobupivacaine;Flabellidine M+NH4;M+NH4;M+NH4 Multiple InChIKey=LEBVLXFERQHONN-UHFFFAOYSA-N;InChIKey=LEBVLXFERQHONN-INIZCTEOSA-N;NA 306.2511 21.6 4;4;4 306.3003_19.2 208945.3 0 0 0 10629627 17877121.7 13116637.1 0 1180802 0 6228724.9 11260696.8 5331505.5 3686344.6 7365030.8 4882118.3 363879.3 15592807.7 5766294.9 26332802.8 1649024.7 5412398.2 10782615.2 60855.7 7545848 0 0 6137321 6484143.3 646265.4 0 0 0 1993225.5 9415579.6 552834.3 3371355.2 3710380.7 0 10586039.7 556050.4 5395334.6 19125502.1 6662472.2 0 11117161.2 7632735.6 1908887.5 0 87411.5 6576597.5 0 0 0 4110790.7 18702302.4 0 544550.4 1980036.8 15115740.5 17082007.5 786010.5 12356739.2 6951784.8 10781539.3 3847075.9 9561300.6 2544830.1 956264 0 3276357.1 1190316.2 8544218.4 0 0 1425729 0 6760345.9 5935201.8 17781991.3 0 12068923.7 4041082.9 562562.4 2059789.2 10919112.9 4240620 4992146.7 12434936.1 446133.5 12136930.2 0 17591325.1 3773072.2 4738100.5 0 0 0 0 0 1687340.6 1632950.4 1621065.8 2316343.6 3854614.1 6127053.5 6604255.8 1579008.7 1549652.8 3866322 1557327.8 1563859.2 1564840.5 1636289.3 6122475.1 1559508 7246940 1643449 8038689.7 6366013.4 1692629.5 1695831.6 2948415 1579697.6 0 11210720.1 1614920.7 1618222.6 4804954.1 7899401.6 6309509.3 2486998.6 1725355.7 1899751.4 8491806.1 2203457.9 3594482.8 1612622.2 4262774.4 4875514.6 37209435.6 1569227.6 1662733.1 1540975.2 20287030.6 5495268.2 2606159.7 1993599.2 1521976.2 0 0 0 16039178 2556556.9 1788856.1 0 4082140.6 0 0 2959242.5 16276715.1 5419709.3 12736234.7 2307449.8 12695419.7 2454168.2 2985489 0 9316508 3204900.5 3831318.6 9296858.7 1076493.8 152654.4 0 0 5793484.4 7829897.2 9090828.3 12061612.8 7318542.5 6845781.9 1705338.8 0 0 5273936.1 3461016.5 22303719.5 10271370.5 0 6084697.1 2639268.8 20707480.3 0 4407234.1 12738643.6 109607.5 0 2723830.2 20231.4 51634.7 116095.1 19736713.4 19386752.5 10536391.9 9302001.6 24938004.7 2675349.4 4556338.8 802955.5 654074.6 2062397.1 1636 3705597.2 71539.2 32177 7219041.8 12425545.8 9383060.5 5076204.5 5047520.3 20537652.7 178580.4 70895.4 7276313.2 2356316.1 8833664.4 3571394.1 6413292.5 773155.3 4886740.2 2056633.9 3437304.3 6661764.6 1648543.9 6217485.1 906688 84231 3576792.4 5940836.2 13455492.8 4019676.6 11421638.7 166280.8 87908.5 2448631.2 97408.4 306.3003_19.2 - - - - - 306.3003 19.2 4 306.3066_23.4 0 324256.3 285383.8 0 0 308650.2 0 427001 0 0 0 410834.4 0 294038.7 0 0 0 0 0 0 0 0 0 0 0 2356791.2 0 0 0 0 0 0 0 0 0 192557.4 0 0 205079.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28661 103039.3 140336.7 0 0 0 363055.4 0 1637771.7 0 0 0 0 0 1514867.2 0 387448.3 0 200940.3 2228552.5 0 90959.2 0 0 0 291874.8 202182.8 404472.1 495724.2 0 0 0 0 0 0 0 0 0 33394.5 0 357774.9 382198.6 250078.3 199550.5 274731.4 0 133924.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147725.2 0 0 0 0 0 0 0 0 74163.6 0 0 1777827.4 0 0 0 0 0 114914.5 182794.8 1194036.5 0 0 0 0 0 0 0 616061.2 0 0 0 574502 0 0 0 0 0 0 244504.1 100936.1 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 324465.4 0 0 0 0 435848.5 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 26116.1 0 0 0 0 0 0 0 0 0 957289.8 306.3066_23.4 - - - - - 306.3066 23.4 4 306.7082_52.2 3534915.5 0 0 0 3578099.1 3296400.5 2668641.5 2961201.3 2600583.7 4307719.8 2492074.4 4577091.7 3216556.3 2685474.1 2595297.7 2477042.7 2883380.1 2984252.9 1960166.4 3393904 4895996.6 3250135.5 1249094.4 2900360.2 2328267.8 0 0 352740.3 6227789.1 2049932 4112274.5 2319754.5 2377264.8 2372892.6 3697401.6 5616424.6 2365788.6 2373445.1 1335802.4 3704907.6 2074510.3 2037100.6 2377978.6 2907458.7 2397099.1 1863897.9 1945831 2038827.7 0 0 0 0 2857767.5 0 2883352.9 3731777.3 5212603.9 5517618.9 2826534 2182526 2396070.6 2411938.4 2352461.6 2640025.9 3810325.7 2616594.7 2353411.6 1474859.9 2753009.8 2947643.5 2320503.8 3443363.9 3059339.9 2768569.4 0 0 5498923.6 1735411.9 2032011.1 2783383.8 2053427.1 2150242.2 5211838.9 2817308.8 2119765.3 2800675.5 1991237.8 3216947.5 2005999 1495681.3 2809465.9 2125019.8 1044981 2343893.3 2172392.8 2402167.4 2423667.9 0 0 0 0 0 0 2822401.9 3265092.4 2022759.7 2827189.8 2909544.6 2042247.9 3418322.8 2385407.6 2482525.4 2453890.7 2462886.4 2369952.3 1852034.5 4710953.7 3428128.3 2229361.6 1991900.6 8569461.4 2999117.3 2069827.4 0 2289052 3728133.5 0 2276677.3 3404516.9 4026510.5 1879490.7 2227298.7 2415366.6 2826924.1 1530427 3902012.7 3159813.6 0 2883868.7 2161550.3 2011014.7 2878248.1 2748135.8 3902233.6 1874703.8 2539039.7 0 0 0 0 0 0 1778011.1 2817659 0 6025474.5 1346988.5 2775115.4 1860816.1 2793897.3 2036528.5 1349311.2 2180563.7 2475588.3 2312796.4 5642957.4 2275487.6 2450256.8 2543555.2 3241805.5 3648461.1 1550447.4 1944239.6 0 0 2337459 1794433.6 2496340.7 2379454.4 2593129.9 3698616.6 3073682.1 2185289.9 2943766 3043193.2 2212954.2 3569481.8 2480329.7 2765783.1 1460362 1264445.1 2056844.5 2040281.3 2848356.2 4307180 5137988.9 0 0 0 0 0 0 2375185.2 2236599.4 2140623 2535948.6 5668655 2316507.9 0 1978748.5 2157330 2728659 0 2177250.9 2021361.4 1999340.7 0 2221073.7 2075676.3 1786283.9 3474706 2151735.5 0 0 2049351.9 2297000.3 2164458.3 6474137.2 4713237.5 4649057.5 1756178.1 0 2076563.9 2161425.2 0 1853723.8 3882628.6 2338140.8 2220552.9 5119488.3 1957172.2 2488563.3 3028904.1 0 0 0 2221105.3 306.7082_52.2 - - - - - 306.7082 52.2 4 306.7392_56.7 4705749.5 32987544.7 25413604.7 25158514.3 3297846.7 2996839.4 2616712 2478138.6 5073443.8 5253960.7 695271.3 2960424.2 0 2897847.5 1688173.2 1560788.4 4103696.3 4329103.2 1807536.3 4223474.8 4117498.7 2889387.3 2319843.5 3529442 4216834.3 26329494.5 25345194.3 8517580.7 5759059.3 3922402.5 3877053.8 5318697.5 4805489 3090911.1 7149329.3 3233156.9 3208884.1 4149500.8 2749968.8 2637222.6 0 2371483.7 4315166.6 3560571 3101976.9 790896.5 2288986.6 4815580.7 24878648.5 24013187 25229798.4 28127828.1 29260695.8 28638488.8 96137.8 4058978.3 3660761.9 2993497.2 3403413.8 9537280.5 3251568.2 9640276.2 1579277.5 2389075 14534650.8 7237990.5 241631.8 1620295 3477815.3 5874990.7 5963944.1 4829134.4 1962199.6 3218511.2 25232005.6 25328643.5 3840408.8 3159761.9 1022291.7 529542.3 2608657 3936910.3 9585184.8 2023744.8 762154.2 1405966 1353725.3 1620487.3 1324394.5 3817467.3 2635641.8 1321173 9734027.5 4452322.9 2693328.3 1120033.5 5845897.5 22174750.2 21476503.8 23462830.6 24590449.5 24958859.7 24841154 3074388.7 5210812.4 3547959.1 5572284.9 4018152.8 3236542.9 6859110.2 4909817.6 5138653.7 1086768.8 4241335.5 5508605.5 2700656.4 4944809.9 2602126.8 3764144.7 2667417.5 6254702.7 1069983.6 2488072.8 24402955.2 1967024.1 4415633.6 13292105 2996657.7 3521990.7 4092351.2 2977662.3 3160285.1 2372568.6 4598130.6 3165590.5 4172772.6 1610936.5 893763.2 4818215.5 4136599.9 3295780.9 2626799.3 3193060.3 1791262.3 4234363.4 5089927.5 28866511.9 28635994.1 35410527.5 27279738.1 15287859.4 23350618 4058840.7 3230895.4 9549091.4 6266725.9 3459442.7 4039267.6 4935196.1 2723814 4149266.4 3954098.5 1052010.8 1376503.9 4535784.9 9061458.6 3112605.3 4425304.8 5031017.8 4758100 4664415.5 1899685.6 4201926.5 24031281.9 25416462.1 2221944.5 2770949.8 4699033.9 3761695.5 4261941.3 1902806.2 2694619.1 1865214.1 1811113.6 2900007.8 2471637.3 3968173.8 3029528.1 4920221.9 1689720.4 3422154.6 3797117.7 3547250.7 4624705.1 3729665.9 1755486.1 36996966.9 25142062.6 25243948.5 22737442.2 27087798 25250090.8 1893683.6 2800022.8 934580.9 6863362.9 6133699.8 5999562.9 3158697.3 3281200.3 2407706.1 1923868.7 4195406.7 2654775.7 2399536.2 3138419.8 2397417.1 4855049.7 3018397.7 2146245.3 5226505.5 3288547.9 27393093.6 27130756.2 1790617.8 2517991.5 3019003.2 1768374.1 2685973.8 2524877.7 4193439.5 12347327.1 3123426.6 2440913.7 1490045.2 4199753.3 4165980 3111781.7 1987693.1 1695620.6 2784784.5 4335408.7 4092729.1 26611668.8 25170879.7 22440729.2 2631918.6 306.7392_56.7 - - - - - 306.7392 56.7 4 306.7652_191.2 0 0 0 0 0 651075.6 165071.6 0 0 0 0 0 0 1115082.9 0 1017156.4 0 0 1223482.1 392106.2 0 790175.5 989224 0 0 0 0 98228.3 0 378888 0 1029095.9 991424.1 523394.3 0 1339783.4 639697.5 0 0 0 922418.8 639458.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 485618.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 635830.4 0 437267.6 0 311561.7 542259.8 0 0 0 918034.4 0 0 0 0 0 0 0 0 0 761045.5 0 0 0 0 590840 0 0 0 0 0 0 483310.4 0 670796.3 0 0 0 0 676076.1 0 60138.6 0 0 0 0 0 702947.5 0 0 0 480964 0 719152.1 0 836077.4 0 0 0 0 464367.9 0 0 0 0 0 0 0 0 614641.1 0 0 1249827 1105080.2 255089.4 1047155.1 1111101.8 820957.2 664475.6 177969.3 1471048.4 1212856.1 0 0 660942.6 317481.8 359338.1 0 0 0 0 0 0 589941.8 0 0 0 0 0 601540.1 0 0 0 0 368866.1 0 450735 0 0 0 0 0 435665.6 0 0 0 0 0 0 0 0 0 0 1188178.5 0 0 0 0 508949.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258178.2 0 0 0 0 0 0 0 0 359890.2 821704.7 0 604766.7 823899 0 1086438.3 480231 0 0 0 365284.4 306.7652_191.2 - - - - - 306.7652 191.2 4 306.8285_57.9 0 3784989.7 2188387.5 2269643.6 0 0 0 85543.5 4750856.8 0 0 0 0 0 0 0 5514753.6 0 0 0 0 0 0 0 0 2876528.5 3129529.7 2225330.2 2732962.4 251069.4 5722455 0 1319593.8 0 0 0 3646737.9 0 0 2288578.9 0 5941645 0 0 0 1938622.9 0 1470801.1 3319691.3 2769832 4560661.8 4351749.4 2712085.3 2990309.6 0 0 2771818.6 0 0 0 0 0 738025 0 0 2042058.9 5705829.6 0 0 0 0 4241307 0 0 3264471.6 6450063.6 0 0 0 0 0 0 0 3539233.2 0 4751032 143827.7 0 2477770.4 1597344.3 0 0 723313.8 0 3952172.9 2808097.4 168054.9 2826630.5 3118904.1 4414876.4 5018408.3 5136034.4 4799090 0 0 6874977.1 2115579.5 963770 0 0 0 0 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1109932.8 1054519 1055601.1 1321915.4 140295.6 1115951.8 935655.6 1097775.8 671420.3 753882.1 1049030.6 2949406.3 706825.1 813233.1 760603.9 0 892872.1 790475.9 962195 853275.6 963936.3 1048322.8 972540.6 743973.3 809299.5 224633.4 792274.8 832276.2 306.9575_75.6 - - - - - 306.9575 75.6 4 306.9768_205.9 0 0 0 0 0 378499.4 682869.8 509657.1 987484.4 740371.2 0 1103836.8 0 876829.2 1046312.2 792324.7 1333838 563153.8 0 1160568.7 855033.1 1090818 979457.8 0 1058438.2 0 0 0 1231692.1 0 1307011.6 925265 0 667808.3 444147.6 0 0 1160140.3 424613.4 789550.4 649490.1 994997.9 647564.1 0 714450.7 525676.4 689812.3 498701.5 0 0 0 0 0 0 444040.9 1262070.5 854155 831000.1 1099201.4 588977.4 1169467.3 0 1471635 682543.5 1037305.3 805640.9 596186.8 752263.8 1078573.2 1246946.3 0 908458.3 865202.5 424879.7 0 0 0 971399.2 893215.6 1127611.5 0 863572.6 1116154.1 329575.9 823544.4 796691.1 712958.7 791280.3 827442.2 772600.3 740844.2 0 643193.8 778460.2 308911.3 600202.9 474915.2 0 0 0 0 0 0 1253312.6 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277840.8 0 0 194857.6 0 192674.3 270289.4 1952617.7 0 0 0 0 437939.5 376940.9 0 373952.9 0 0 0 0 0 0 597463.6 0 851728.5 0 311315.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 542793.2 0 0 207221.2 0 0 851241.4 0 0 0 34302 118102.9 0 0 0 0 1492457.5 0 0 0 0 164129.1 142016.1 0 0 0 627895.2 0 744746.2 0 0 0 219989.8 0 0 0 0 0 0 0 0 884847.4 0 1650630.4 69693.7 0 0 0 0 0 0 0 0 1263113.6 273564.6 150849.3 0 576765.3 0 0 0 608760.8 994001.1 0 304336.7 0 0 0 139679.7 91536.3 0 711450.6 0 0 682850.8 0 616348.3 534928 69146.4 204163 0 259957.6 163914.4 0 0 0 0 0 0 69422.6 569032.5 511666.7 923587.4 980259.6 171979.2 577636.7 216504.3 0 723934.8 686261.7 692108.3 1108423.4 1135360 0 527899.1 654549.1 1151867.2 324519.4 130855.6 162343.9 17052 0 283177.1 0 1136963.3 0 0 0 641145 0 367771.2 0 1261933.2 0 0 0 0 0 0 0 0 181329.2 316501.3 0 1206933.6 0 0 0 0 0 381019.8 0 0 0 2362389.4 253429.9 0 0 0 0 0 999777.2 0 0 421916 0 0 348262.8 0 751164.5 0 0 766244.2 543441.8 444077.9 195908.8 245442.9 0 666023 364550.6 906683.3 412758.9 0 317848 0 232453.7 0 0 0 0 216363.3 0 0 0 0 306.9941_99.2 C18775 Benazolin M+ACN+Na Unique NA 306.9941 99.2 4 307.043_47.6 0 46050918.1 0 0 25509197.8 5382377.8 0 13713147.5 20243953.5 27287864.1 5580480.8 42601191.6 16706544 7447478.8 4526993.8 10459258.6 6858223.4 41183091.6 26507309.5 14545630.1 7386450.3 7196106.9 0 11797575.1 9109600.3 0 0 76004257 5892137.9 9034780.7 10210865.9 11545360.8 0 6005423.4 17717474.7 8619722.3 7455262.9 0 4530542.8 33729032.1 5633775 16249461.9 0 16174788 13535864.7 11064349.8 10879406.9 20285666.8 0 0 52483529.9 51096657.1 0 0 7890790.7 1559075.3 10627270 10344700.7 14203182.9 9749973.6 19712364.5 6167387.6 7366212.7 31848834.5 14621772.1 4181156.5 15488500.1 0 27950885 29660252.2 9552548.4 0 12514280.5 13067212 0 0 32507074.2 24729431.9 0 8126019.1 5434161.3 0 26897920.5 17792226.7 3693967.5 33153102.2 7151801 31705135.2 0 2873994 0 2608597.2 0 15909266 5920127.3 5612573.2 9178481.3 0 0 69853697.2 58040612.8 0 11747386.3 8141368.7 0 0 3824275.1 5997510.4 0 5033213 16670756.2 12199049.2 36271866.2 7342834.3 24712096.7 9912252.1 6040450.8 9777083.1 15131757 9126555.9 7545876.2 11244433.8 35316438.3 0 15955117.5 34833767 15692544.8 19460672.4 20160389.6 7202924.7 0 6250051.6 24988318.5 14003827.5 20099554.9 8016012.8 3653017 0 0 2804110.8 10732066.5 9300359.5 0 0 28640810.5 22806730 0 0 77711147.3 53553574.1 0 4223715.6 3346724.8 10849336.4 6039525.7 11339790.2 2512032 32195072.5 1683021.5 65778898.9 21754013.3 48608527.8 3340646.3 17093169.6 17285786.7 48881322.4 20768357.9 19525603.8 4662128.4 4252493.9 20354932.9 6996406.6 12049972.3 0 0 7369043.7 13353671.5 18622750.8 5911736.9 19593761 8289443.7 18738786.2 6912163.8 21040490 3333667.3 29699885.3 9592834.5 0 13905946 6660696 47220035.9 38082863.9 12057061.4 4179613.6 13535598.7 12382990.5 10355722.5 0 38440640.5 49484413.3 0 0 6125226.7 38407575 10521729.9 16544549.7 5313779.2 0 27255196.8 6911073.7 11860612.6 10945108.5 57099162.5 13899097.3 12484687.3 19285519.2 21669206.7 43422560.1 23394948.1 12008000 17055355.6 0 0 0 21568635.6 40263782.5 13555339.6 4042454.8 9021754.6 37721023.7 36551417.4 0 26378097.2 1707480.1 0 22942873.6 5863807 11858676.5 8888574.1 987173.6 18710015.1 6134501.3 34769567.2 0 0 49340287.3 0 307.043_47.6 C04524 2-Protocatechoylphloroglucinolcarboxylate;2-(34-Dihydroxybenzoyloxy)-46-dihydroxybenzoate M+H Unique InChIKey=GRXIELRCPYIEQI-UHFFFAOYSA-N 307.043 47.6 2 307.0964_24.9 1984026.9 0 7491321.4 10707914.7 3030054.1 2243070.8 2582525.4 1937976.5 2727880.2 5353944.9 1659810.2 0 15435151.8 3675782.8 1568676.7 4052097.1 3139154 44164492.7 4504681.7 5031353.2 4298020 3761946.8 1846526.2 3340159.2 3355906.5 5678702.3 12679413.9 3361737.4 4265579.5 1709798.1 4752188.2 2391018.1 0 6360823.3 11411362.5 1783761.2 4738008.8 3875570.2 1638975.4 24304282.2 2050140.3 2253574.5 5638747.2 5511083.3 4100558 2437184.3 5805282.1 23341306.5 5947645.1 6302846.4 0 0 5857992.1 21866466.8 2404938.8 1998516.9 4580837 5370538.1 10862343.4 3356370.7 2985640.1 2917060.6 3335719.7 2349094.8 7825338.7 3679923.2 9431039.7 3425177.5 4968201.7 4775158.3 3606711.4 6115923.3 2827401.9 5612747.5 13705664 1414125.9 1477286.9 1826538.6 2707392.7 3841298.5 2992465.6 3308558.5 3064897.5 9099625.2 2463376.2 24862880.5 2734288 2289916.6 2261674.7 4983003.4 5571198 3216055 3805080 3429987.3 3531888.8 3143933.2 3194431.7 5359865.7 3095463 42409419.9 29733175.3 3379124.2 2932124.1 2485330.7 5960319.5 6936081.6 5665345.9 4740633.8 6675657.3 4161993 3798799.2 3571091.7 43363898.5 3251107.7 16250775.7 3567996.5 4479214.2 2680861.2 4817192.2 3832110.4 2007334.4 3461386.8 5364040.2 456475.6 3829413.7 16479920.5 13815632.5 3429496.6 3480432.7 3115263.7 2343885.5 3974467.4 3609748.7 2791653.3 3359950.2 6499843.3 2693613 6207481.2 3146504.5 4594034.2 5884415.4 3502394.2 1288400.6 2776502.7 3881323 4072148.6 3778599.3 0 0 0 1187048.7 1167955.8 2945433.3 3567095.6 2772642.5 3414351 4303695.4 15252743.3 4042425 24273564.9 2955283.3 0 3379318.6 4655700.3 3723666.9 27416988.1 3962696.7 4163881.5 4247700.9 3218636.4 3629665.5 3798241.9 2816583.6 5097476.6 3760779 4976569.2 5017134.6 2703478.9 5686374 2712015.2 2871907.5 10237973.9 3750160.4 4784132.7 4183378.1 4053237.9 3532808 3957493.7 3502063 3568462.2 41799895.9 22175116.9 2554157.8 4850178.5 3690458.6 3078341.6 4890074 3395429.3 0 43902119.5 6420811.7 1322205.2 4093816 0 1434976 3277378.8 4967123.8 3863846.2 23121009 6134291.8 3928742.3 4185667.1 0 3341013.4 4180788 4597223.7 4819707.4 0 5670535.4 3173948 5143383.9 4228742.6 6857047.9 4897759.6 0 0 0 3164808.6 4136336.2 5387429.6 4825117.7 5149151.1 14939899.9 3728705.9 1560815.2 2949513.7 5491479.5 3075261.6 2554608.8 3435445.8 2643496.1 5212530.6 4137393.2 6900585.9 665720.6 0 5212242.6 307.0964_24.9 C10246;C10265;C10484;C14472;C15045;C15076;C18678;C18679 Batatasin I;257-Trimethoxyphenanthren-3-ol;Isobatatasin I;Phenethyl caffeate;Caffeic acid phenethyl ester;4567-Tetramethoxyflavone;Tetra-O-methylscutellarein;4-Chloro-2-(4-Pyridinyl)-1-butenylphenol;4-1-(4-Chlorophenyl)methylenepropylpyridine;3-(4-Methoxyphenyl)-567-trimethoxy-4H-1-benzopyran-4-one;5674-Tetramethoxyisoflavone;UWM6;23-Dehydro-UWM6;Prejadomycin M+Na;M+Na;M+Na;M+H-2H2O;M+ACN+Na;M+H-2H2O;M+H-2H2O;M+H-H2O Multiple InChIKey=KGYHMWVRKYFQQR-UHFFFAOYSA-N;NA;NA;InChIKey=URSUMOWUGDXZHU-UHFFFAOYSA-N;NA;NA;NA;NA 307.0964 24.9 4;4;4;4;4;4;4;4 307.1974_78 1816074 919027.3 0 575288.6 0 6033135.1 3199572.8 1820069.7 448719.6 3600288.7 0 0 1443037.1 0 3307791.4 0 933840.6 229064.1 1161228.8 729148 1685939.5 0 2631384.6 0 0 409363.9 3153672.6 264601.8 280502.6 0 3232513.5 1685725.6 1831007.6 2637953.4 0 1940459.3 0 0 1844611.1 801910 0 0 2306190.6 457248.8 5412842.9 744675.8 1285555.4 1157519.1 0 3045899.2 1108502.6 2225773.6 1453265.1 1568799.5 3332526.6 820460.5 3160674.1 3019254.4 4823462.3 0 437522.6 914567.7 815968.9 3748336.2 2367084.8 1784642.2 332855.8 1189280.4 7412151 1532666.8 509682.8 3065257.7 1264967 4308759.5 1026687.2 837259.7 3193964.6 1566053.3 1548226.1 944572.9 1074803.2 1928026.4 2570936.2 358786.2 305760.3 442677.7 437618.3 1290722.9 0 0 635773 3661424.6 3171779.6 2287928.9 371372.3 1618804.3 3892087.9 513344.7 545974.9 1674563.5 1597470.5 4979373.3 327044.7 845500.9 0 673997.3 790202.1 3936091.2 246181.9 1558518.7 1090267.4 208756.4 854405.3 1137977.2 3208983.7 3686616.5 3933096.9 0 2988588.1 513137 3151162.4 643402.8 0 1125664.4 0 544894.6 2182681.1 0 1368193.3 944895 1758629.4 4963424.8 1651410.2 770623.3 1561220.6 4558030.7 544979 0 406397.9 0 2798398.4 3966550.9 4133127.4 1307189.1 878439.5 1178426.7 1217592.7 1004822 3865548 1828620.8 0 0 3599720.9 1613682.2 4287239 0 0 430440.7 0 0 600268.5 1077156.2 0 0 1529704.7 2630494.7 2848496.1 0 0 921452.2 667194.2 0 949683.2 1664867 0 1300354.1 0 824136.2 1569329.3 6201997.4 720862.9 1515611.7 0 1754503.3 1214574.6 561304.3 4317957 0 1856865.6 0 1234902.9 577092.8 976686.3 1359463.5 5422648.5 4297305.1 797698.1 0 1350841.1 1218678.6 1564461.8 1213451.7 2229410.4 0 1241991.3 1782493.7 894237.2 1057910.1 2563001.7 4907562 3706059.5 3042907.7 7474019.4 0 581580 545708.3 2665697.6 429901.8 0 1115112.3 885165.9 1331160.5 1237142.3 632261.7 574904.9 2844483 0 1132596.1 3169700.6 0 1918681.1 0 0 1806774.6 0 0 4282480 2454021.4 3084898.2 0 2466644.5 0 358723.8 0 0 832767.9 0 307.1974_78 - - - - - 307.1974 78 4 307.2163_76.4 0 166290.4 232661.6 0 715947.5 738253.7 336713.7 0 1679070.7 0 0 457685.7 88596.2 437368.3 161703.9 0 710625 773509.8 1767801.3 1875841.2 2120645.2 799859.7 368516.5 1247703.9 98762.9 1114345.3 0 1276342.9 1560081 0 713923.7 0 0 1135877.2 878126.4 0 1097658.5 78222.8 343359.4 767166.3 460157.3 427851.6 391086.1 1517381.4 0 1188481.2 0 131584.7 0 2812833.1 0 273186.2 2087043.7 0 515615.3 0 2616320.7 114080.2 0 1128288.4 924651.5 1101418.1 181423.3 445358.3 675635.5 1205836.3 821092.1 774341.1 0 1033816.8 798259.7 77920.6 1907931.7 727736 857324.1 841017.6 0 3056386.1 71669.1 555805.3 1619396.7 507096.4 606947 476086.1 432901.6 331502.2 273007.7 0 764401.3 294351.1 267509.7 1376891 290009.9 414459.4 544999.5 0 0 330835.3 2136443.4 0 235515.2 0 833935.9 0 550174 367560.5 725165.7 0 591092 1183267.3 1009447 280551.8 1153516.6 1214613.9 718010.1 0 0 465432.4 0 516632 0 883841.8 738409.3 2513353.2 1759539.1 775577.2 3668312 578845.1 0 1078645.6 415215.2 0 644217.2 222967.3 356520.3 0 994527.7 0 796605.3 0 827239.1 0 0 897198.1 458940.7 721883.7 158156.2 1372561.4 0 0 0 0 397146 1310586.5 920800 0 0 498786 0 0 668563.8 0 971606 721862.4 0 0 0 0 249313.5 4965532.7 858314.5 721758.7 525999.1 348487.3 0 669330.6 679636.7 339858.1 975458.1 0 468762.8 359478.3 1485287.4 880731.4 0 1609395.6 0 487872.2 700910.8 669649.5 531685.8 595337.9 810036.5 0 0 0 545529.1 0 483188.8 0 1819730.3 0 491138.3 699249.1 588060.5 549524.9 0 794901.3 1108267.3 500455.9 0 0 0 895462.3 887188.9 548044.4 927946.2 0 376239.1 824107 890068.3 0 0 0 948629.3 0 1184332.2 4712965.4 2251290.1 624560.1 0 0 401538.3 0 0 0 0 0 471382.1 1054153.9 0 624223.3 668000.2 637285.6 0 0 0 307.2163_76.4 C07575;C11698 Phencyclidine;UH-301 M+ACN+Na;M+ACN+H Multiple NA;NA 307.2163 76.4 4;4 307.2631_24.7 2018928 2001242.5 1701860.7 428910.6 1831219 2804906.1 2501973.5 1386770.7 2828178.8 4617251.6 2765362.2 1726075.8 755545 194245.6 1866995.7 862933 1317215.8 1936682.9 3845565.3 2515275.6 5040985.3 1123514.6 1277652.5 2060380.2 2548878.1 35804.2 766088.5 2010792.7 1371308.9 3012591.5 872692.5 2082971.4 3110095.9 1783226.2 417954.8 2681899.7 3080293.4 1486055.6 2666195.5 1790701.4 760699.4 2637812.7 3196150.7 1468730.9 3088717.5 2830444 2352856.1 2365086.6 252171.2 564675.1 1514298.5 1932252 599229.4 303024.5 2163510.3 1076927.6 978075.6 2536005 728351.6 2452859.2 351303.8 4121867 1222513.1 1784885.6 645111.4 4217302.9 2279189.2 1778018.9 2787331.3 2654672.2 2926071.6 1692931.3 1599406.1 3057927.6 652359.7 301117.4 405500.3 1741405 2956562.6 2688158.1 2557295.7 2199444.6 688004.6 1375734.1 3087185.7 2508156.7 3274854.8 1821271.1 1599650.2 2230258.2 1306250.9 3191827.2 1864199.3 1997459.4 2354983.2 3031502.3 3845590.2 203014.2 701507.6 556403 672505.5 387130.1 464587 0 3158396.4 679622.6 1837221.2 1939986.6 2207049.3 2197968.9 1980219.8 3679001.8 2703497.2 1912413.6 3553506 1256280.7 2944779.6 1624144 2053285.2 3633113.7 366065.3 3849416.3 3031156.5 343038 1889536 3328092.3 501976.7 1566185.1 2254568.2 1775314 1823823.9 3749801 3134735.7 4018245.4 1801459.9 1014527.2 1620953.7 447277.7 3071424.5 2735624.8 1733273.7 2421316.8 471242.9 813879 2805132.2 2576194.3 620548.3 619922.9 2079579.7 488177.4 858951.9 484114.8 1144841.4 1014559.6 2780769 828840 3185467.4 2346199.5 2140829.3 638725.1 2230381.4 3153451 1202948.4 2922051.7 2553299.6 2105098.5 2939452.2 1892301.7 4818863.2 3096757.2 2241648.3 1010210.2 1192045.8 736817.7 353761.6 2309213.1 3708799.9 605577.3 3716766.2 1722704.2 4607496.7 1115584.2 1484094.1 1388223.6 1902171.2 2301336.1 2551718.1 1562705.1 930028.2 2697043.2 2031145.5 2213478.9 2661559.3 2557428.6 2260314.3 1161066.2 519573.5 511347.6 1058912.9 790780.5 200709.5 149068.8 2064397.1 3161533.7 2723909.6 1523477.5 1213410.7 2208172.9 2350141.9 2004672.3 2119103.6 3095193.2 3633807.4 1833133.2 2298827.3 1926080.1 4274569 1110269.5 1667950.8 3036605.1 2755939.3 1694749.8 236796.3 155966.3 3621278.7 4328063.9 2188138.6 2081270.4 2422482.5 1894956.2 1542799.3 2269586.9 1381700.7 1672704 500764.7 1280358.9 2187121.3 2904360.2 3394381.3 1686249 1984415.9 3223630 1131791.1 162350.8 224475.1 1011070.6 2540873.5 307.2631_24.7 C03242;C09072;C13273;C14882;C15058;C15376;C15399;C16522 (8Z11Z14Z)-Icosatrienoic acid;Dihomo-gamma-linolenic acid;(ZZZ)-81114-Eicosatrienoic acid;(ZZZ)-81114-Icosatrienoic acid;(ZZZ)-81114-Eicosatrienoate;(ZZZ)-81114-Icosatrienoate;81114-Eicosatrienoate;81114-Icosatrienoate;2711-Cembratrien-46-diol;Plaunotol;18-Hydroxygeranylgeraniol;2alpha-Methyl-5alpha-androstane-3alpha17beta-diol;2alpha-Methyl-5alpha-androstane-3beta17beta-diol;17alpha-Methyl-5alpha-androstane-3alpha17beta-diol;17-Methyl-5alpha-androstane-11beta17beta-diol;Icosatrienoic acid;Eicosatrienoic acid;ETA;111417-Icosatrienoic acid;(11Z14Z17Z)-Icosa-111417-trienoic acid;111417-Eicosatrienoic acid;(11Z14Z17Z)-Eicosa-111417-trienoic acid M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=HOBAELRKJCKHQD-QNEBEIHSSA-N;NA;NA;NA;NA;NA;NA;InChIKey=AHANXAKGNAKFSK-PDBXOOCHSA-N 307.2631 24.7 3;3;3;3;3;3;3;3 307.8369_48.6 4777985.1 6397634 8741093.8 8436938.6 4417211.5 6797553.8 4673124.6 4998521.5 7266468.1 6791005.9 5992951.9 4867094.9 3699886.9 7411632.1 3947046 4169290.8 6950078.1 4274701.4 6135948.2 5719200.7 6578653 6275775.5 6028419.3 5795559.7 5841887 8040524 7813464.9 4729731.5 3192821 4306631.9 3385514.4 2834346.7 6733639.6 6413541.3 1078663.4 10212411.5 4520991 9721902.4 3455172.3 2180256.8 3099260.4 1985696 3715053.6 3568251.1 3726498.4 4672702.6 3256207.5 5120273 9603432.4 10076958.1 1762195.6 6922948.2 2767447 0 4551201.4 6179891.2 4465737 3957978.9 5695703 3593114.5 4015313.5 3250620.6 4789481.7 6723003.3 3658997.8 4423408.2 3398742.5 4492925.9 4557279 3504616.4 1453240.3 6895238.3 6263440.9 5960837 8605226.5 6441803.1 4845475.6 3545135.7 4686888.7 2870081.4 5452112.5 4868101.6 2616730.2 8119763.1 4188847.8 1866377.7 5023943.7 7065427.1 1706783.4 10245132.7 1259341.2 3366108.9 6364741.5 3769450.5 2314770.5 4281044.9 7610884.1 8576082.4 8726090.5 3425723.7 3689236.9 5684411 5629335.9 6344747.5 4829127.2 4651972.7 0 2178553.5 5763529.8 0 2496284.2 3314661.8 2285788.7 4033892.4 2314990.5 8024922.1 3297421.4 4215617.2 4708768.9 5939518.1 3742277.8 3279870.3 3274543.3 7146136.5 0 3650494.3 0 2305978.5 4797649 4434481 4904181 4324473.6 0 2395208.4 5379258.3 14129899.3 4340502 0 6248294.6 4479990.8 0 2844162.6 3347162.6 4570070.4 6500231.6 6338285.1 3406959.1 0 0 4501785.5 11227045.7 16150098.7 5031648.6 4218388.5 0 4456898.6 4091069 3443620.8 4017264.1 3603619.8 6091094.8 2919924.1 4845126.4 5246371 3271639.6 0 5590630 3604580 4030206 3842224.7 4252507.2 4201345.9 3857573 5843195.4 8030662.5 3793463.3 4199887.7 3722678.3 2901859.5 3775742.7 3718352.1 3989961 4157452.1 3884866.1 0 5230488.1 0 4846370.7 3691794.2 3586287.7 3329915.2 3728681.6 3758683.8 2943510.6 3896072.5 4008601.7 4739688.6 0 3750377.5 3434964.1 5262835.7 5067328.9 0 0 3367573.1 0 3528440.3 2247722.4 3836525 3708838 5947534 3606624.2 5418052.3 3621700.3 0 1668529.4 5612354.9 6244594.7 5008280.5 2253518.7 0 3578799.5 5494372 4933937.7 2814051.6 0 2774539.1 2743172.3 5556999.8 2986938.7 5537168.7 3760504 8824178.7 5650226.4 0 4521996.3 4931570.1 2129851.3 3200437.3 10746682.5 2818801.8 4212283.3 2885331.4 9388091.3 10274638.5 6158746.6 6792256.8 307.8369_48.6 - - - - - 307.8369 48.6 4 307.9102_144.5 4227462.7 4416716.9 0 0 9864848.8 8486881.2 8843806.6 3338534.7 9283182.3 9480671.7 6020491.2 1268371.6 4607243.8 11545615.8 5621905.1 11405223.6 10811908.4 13187077.1 4979505.4 2603269 5003091.5 9344288.4 14948722.3 8459825.1 9323726.2 0 2438121.1 7028608.4 9825231.7 20007586 4601973.4 18798983.5 4993115.3 8290505.6 18763769.2 3697876.1 5027616.7 4994673.6 3337130.8 7534442 6109052.3 14301169.4 10431120.4 6656088.6 2046465 2035621.3 4525958.6 1455626.1 2993949.5 2713507 0 2266555 0 6887292.4 3468332.6 13183908.5 4956902.3 4107514 20906804 7267929.5 9144717.5 10364762.2 9457010.4 7544171 10610214.2 5518931 14060749.3 4718201.6 9678246.6 4832307.8 6824791.2 7273027.5 3301530 1171001.1 0 0 5555033.5 4667223.4 4513348.9 4047996.9 3223891.5 4016492.5 5860061.4 5883152.2 11766733.6 1930480.6 0 8700544.4 1958172.7 12581315.1 12010495 7968953.4 5008574.3 18438611.9 10249676.2 4367073.9 1964858.9 0 0 0 0 0 0 10680408.5 11414795.2 3842923.5 5256923.8 2645303 17958690.8 9995262.9 8790047.6 1987196.1 4100074 2234042.5 13450407.7 8143127.1 4576652.1 6619491 5604385 10724062.6 13050323.6 1446131.9 15903232.7 139719.1 3543797.3 5732949.4 13201131.6 5960867.6 4081994.6 4512841.1 10160685.1 3107418.8 7898467.1 3767825.3 219678.9 6113893 2762353.8 0 3167388.9 4349648.1 8353396.5 3002769.7 8014776 7678018.8 9316420.6 16065655.8 0 0 6431244.7 15081561 12892821.6 4818374.9 15850474.6 4274122.1 9277824.6 13503942 13764131.1 3454461.4 8325622.8 13329112.4 11307216.4 11532031.2 10160430.9 4694332.1 15364194.4 13305531.3 12254494.3 4118808.8 6191504 14933920.1 5003380.6 9365700.2 5017610.6 7144439 1348718 4901793.8 3155838.9 3402353.8 2833468.4 5069885.2 5461386.6 2463560.9 4593655.2 2058377.1 2748565 549272 5103217.8 2990088.9 3284979.9 11655234.7 3356320.9 3116156.2 3818315.1 3772224 7123383.8 11351204.8 2673253 0 0 0 0 0 4033565.5 24024475.6 4032614.4 4749964.8 16082945.1 6541337.9 4537487.3 10454717.3 1786971.5 8968701.8 14198955 4268133.7 2840928.7 9216027.7 5063826.1 4317332.7 5307074 4521302.7 7374195.2 10003296.6 0 0 5484216.6 4042705.7 12829092.6 6426739.9 5288393.5 6376889.1 6854124.7 2893595.5 7405301.6 2077202.1 0 4880543.3 6098350.3 6318398.1 3957420.2 12705474.3 3862654.4 18823313.1 5381956.4 1709603.8 4425288.2 0 5161552.7 307.9102_144.5 - - - - - 307.9102 144.5 4 307.9135_52.3 0 4212062.2 1400961.9 2128869.9 0 1716617 0 0 4952286.9 0 0 0 0 0 0 0 0 2667405.3 0 1899971.3 0 0 0 0 0 0 2639949 2871653.5 7499847.4 0 0 2219933.6 0 0 0 0 2967089.9 0 0 0 0 0 2266691.6 0 4134868.5 4342736.8 8236194.7 4370485.9 2426474.9 0 4947831.5 2976420.8 3900950.4 12463276.5 6456144.5 3313882 0 2733892.9 2893981.5 3263675.4 3530213.6 3480958.4 3191261.7 2913412.7 3031287.4 2955337.3 2641250 2926320.6 0 4407586.6 3397214.4 2653486.3 2948671.2 3991343.4 6797922.9 8810985.1 0 5271357.4 4574269.5 3598722.1 3291136.8 3443336.8 2625068.7 0 2770636.4 2497612.8 3089496.8 2680340 3112232.6 0 2344666.5 2736236.5 3331125.9 0 1489310.6 1241573.6 3398663.5 4316826.1 3380475.2 1660845.9 2292780 4937217.9 4368298.5 0 3112494.2 2802681 3175617.3 4255481.6 2736572.3 3091682.4 4377227.5 2955524.1 2571465.4 3181293.6 4552417.3 2113546.6 0 0 3773639.5 2204193.4 2412614.9 2778169.2 0 7190175.7 4573665.7 2695396.8 0 2536409.6 0 2805775.2 2135581 2869614.7 2972742.4 2940381.7 2973792.3 2438458.1 0 0 2208300.2 5109759.8 3930735.7 0 4384728.7 3034005.8 2918163 3124145.5 11628443.2 10128058.2 4634037.3 0 13713184.9 0 0 2366981.5 3283266.6 0 0 3248931.5 3763135.8 0 0 3225915.2 3626221.3 3020957.5 2941474.7 0 3119928.5 2776226.2 2437639.9 4680699.7 0 3442976.8 2942055.2 5340177.3 0 3029728.2 0 3108694.2 4695695.5 3676474.3 3644018.9 3152555.2 0 3434354.4 3141354.6 5427935.1 3154225 0 4232627.9 3112637 3078749.1 3185488.2 3109034.6 3055021.7 0 2595496.9 8633190.7 0 2563921.5 4338093.5 1038469 4568858.8 2899813.7 0 3061010.3 893027 2824336 2627790.5 2803381.9 4291905.6 5317745.7 2921002 0 4539401.3 3431446.9 2415578.9 3308583.7 2581738.4 3271144.4 5618271.1 8896480.2 3114497.1 5104263.9 3885199.9 3786744.4 3295544 2660594.7 3247574.1 3464090.5 3706653.5 2640189.1 3679460.3 2129570.4 2836025.2 0 2708443.4 2776391.1 5257892.3 0 0 0 0 0 0 9637553.8 2014435.5 0 307.9135_52.3 - - - - - 307.9135 52.3 4 307.9797_206.5 0 0 0 0 1059533.7 0 0 719876.3 0 0 0 686727.2 1226251.3 0 679647.7 175214.5 523349.6 0 0 0 571739.7 957503.6 777194.3 0 607518.1 0 0 0 0 0 989891.8 968685 0 545116.4 0 0 0 490736.6 0 0 175930.1 574548.8 0 1169630.9 0 1063848.7 1337203.4 0 0 0 0 0 0 0 537430.1 1259605.8 846953.6 314003.9 1462570.1 364971.5 678470.1 411951.6 753349.8 821910.4 0 897783.1 660764.7 0 1306122.1 1054346.3 0 335638.6 576537.1 0 0 0 1010264.4 917673.9 540309.3 760706.6 0 1398733.2 1202904.1 491437.7 712251.6 500051.3 350527.8 981236.6 801537.2 383563.2 593939.5 0 789279.1 973838.6 787053.7 528547.4 477560.4 0 0 0 0 0 0 0 785310.1 0 0 428552 646328 1123354.6 940569.2 740378.4 0 418535.2 0 0 0 0 0 0 0 0 572328.4 0 388740.4 0 1034961.6 969689 0 420904.7 814871.2 0 820984.6 340431.8 707517.9 0 310815.3 0 0 0 0 0 504978.9 958195.8 1078367.6 0 0 0 0 0 0 0 0 0 0 0 0 0 239114.6 577264.7 0 0 0 0 0 854843.2 0 0 0 752497.7 0 0 0 0 0 0 0 0 0 1076787 0 207602.8 0 419640.6 652349.4 670326.8 0 404571.7 1026397.8 0 0 938594.8 0 0 0 0 0 0 0 0 0 0 0 0 614010.7 891925.8 0 0 1082642 0 975564.5 468925.1 0 906276.6 1108885.2 560271.6 0 0 0 328462.5 1000023.8 960985.3 0 0 0 0 0 0 0 0 0 0 0 0 0 1007628.5 189116.9 905573.2 0 282136.2 841583.1 0 0 0 0 0 0 307.9797_206.5 C02515 3-Iodo-L-tyrosine M+H Unique InChIKey=UQTZMGFTRHFAAM-ZETCQYMHSA-N 307.9797 206.5 3 307.991_99.7 0 0 0 0 0 0 0 0 613761.2 0 0 0 0 0 0 0 121559.5 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 246081.3 0 0 0 0 0 0 0 0 118069.7 0 0 190129.8 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 253845.4 0 0 0 0 196249.6 173108.6 0 0 332720 0 257091.5 0 0 0 0 0 0 0 0 0 0 0 0 179389.7 0 0 0 0 0 266983.1 0 220344.5 0 0 0 126828.5 0 458954.4 0 0 0 0 111398.1 0 0 0 0 0 359765.9 547491.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348298.7 525916.8 0 235693.2 331912.2 244091.7 0 0 0 0 0 362361.7 0 0 0 0 0 0 520753.7 283730.9 0 0 0 309142.2 0 0 0 125841.1 458636.4 296858.2 0 0 0 0 899263.7 199987.6 409098.4 0 0 0 0 0 0 0 0 0 0 0 0 0 276673.1 0 175297.9 0 0 0 411606 0 87531.8 0 64458.2 0 0 0 0 507166.1 0 0 0 0 0 524477.5 0 0 0 0 0 0 0 0 0 0 0 0 0 420542.3 0 297790.4 0 0 0 0 0 0 307.991_99.7 - - - - - 307.991 99.7 4 307.9973_114.1 0 0 0 0 1121413 728841.5 1444169.3 790653.5 0 438318.3 888581.4 1156461.6 766190.8 1654999.3 1839275.1 1746478.1 2127222.6 1003980.2 0 0 230509.9 2027574.2 1563856 1089239.1 0 0 0 2209574 0 1878971.8 1100869.2 1024480.3 450787.7 2572209.9 964727.7 0 0 787663.3 1321956.5 0 174781.2 1263109.5 123169.2 1561342.4 0 2020209.6 0 0 213869.7 0 0 0 0 0 807542.3 747562.9 1044671.6 0 2399639.3 1101770.6 759989.8 1624445.4 1846829.6 2215802.4 1777946.2 0 1499332.9 1596431.9 1109127.2 1021919.2 0 197548.6 0 0 0 0 1227284.1 1346805.3 0 409916.3 1297575.3 1251673.4 1112566.8 1485666.7 2200022 771844.5 782252.8 1377280.9 1373116.5 1668183.6 2007149.3 500217.4 854941.1 1937589.3 1032261.6 1299245.8 667252.1 0 0 0 0 0 0 1656297.3 1655851.2 0 0 0 1524380.3 2190569.8 1354893 2062492.7 0 1796863.3 112357.3 0 398172.3 1464210.3 1662148.2 1299783.5 1705636.6 321339.5 1519510.3 0 0 0 0 860832.8 1414754.5 1547933.7 1307051.9 0 186883.1 0 1354361.4 1050985.9 2237655.5 1934379.8 1732103.9 1535910.2 1004601.7 0 1437193.4 0 1180019.1 1803373.6 0 0 0 0 954505.5 3991312.1 1552898.6 1549913 1608855.8 1252550.9 1210030.4 987488.9 936118.6 1209745.1 1038838.1 0 0 802507.3 1149339.4 1056855.2 0 0 1041638.1 1395241.9 1224819.6 1226159.1 1640257.3 886326.5 4196180.8 1592681.9 972241.5 0 968581.3 1019569.9 935392 829517 1453534.4 823830.9 1317763.5 1026862.9 1347444 1205688.4 1018857.9 999187.2 0 838533.2 0 0 1096459.7 1287367.3 0 0 0 0 0 0 0 2039541.4 846863.6 886671.7 2677955 891449.2 483778.7 1418665.7 137956.8 1815500.8 1645360 1767148.6 569043.5 1439864.5 0 0 1141378.5 0 0 1381736.1 0 0 0 0 2880226.7 1280692.8 1193853.1 0 0 0 0 0 141042.5 0 1236703.9 1763579.1 731439.5 857885.1 1420595.4 915593.9 1584386.4 0 312251.6 0 641514.1 307.9973_114.1 - - - - - 307.9973 114.1 4 308.0471_47.4 0 4002470.3 0 0 0 0 0 0 10044671.8 6785526.5 3243931.7 3634182.3 2316959 0 0 0 0 5275211.7 0 0 0 4745514.1 0 0 0 0 0 6608886.7 0 0 3198072.7 0 0 0 0 0 0 0 0 6882543.2 0 6750924.7 0 0 3370237.1 0 0 0 0 0 4340921.9 5586458.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4210152.9 0 0 4715961.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5251859.6 0 3971181.9 0 0 0 0 0 0 0 0 0 0 0 5407580.4 5069525.5 0 0 0 0 0 0 0 0 0 0 0 2801250.1 0 2924115.9 0 0 0 6522173.6 0 0 0 3250441.8 0 0 5567960 0 0 7271349 0 0 0 5210475.6 0 2995714.7 0 0 0 0 0 0 0 0 0 2217166.9 0 0 0 9321960.1 4412020 0 0 0 0 0 0 0 4729299.2 0 5692350.7 2378311.9 2205061.6 0 7783250 5844984.8 0 0 0 0 0 4253619.7 0 0 0 0 0 0 6389037.7 0 0 0 0 0 0 0 0 0 0 0 0 4150697.2 0 0 0 0 0 0 0 5919540.1 5601843.2 0 0 0 2776959.5 0 0 0 0 3629864.2 0 0 0 5380338.5 0 0 2402441.6 0 7808166.5 2735254 0 0 0 0 0 0 5562255.2 8159831.9 0 0 3451826.1 2713159.4 0 2574272.6 0 0 2676188 0 5793521.7 0 0 0 0 3406956.1 0 0 5186797.7 0 308.0471_47.4 C04524 2-Protocatechoylphloroglucinolcarboxylate;2-(34-Dihydroxybenzoyloxy)-46-dihydroxybenzoate M_[+2] Unique InChIKey=GRXIELRCPYIEQI-UHFFFAOYSA-N 308.0471 47.4 2 308.1258_27.6 17883792.3 1001486.9 0 0 23546251.9 32816457.8 150487430.8 41436904.7 17595482.4 2303836.4 6289190.3 0 29465494.5 37946713.6 59727947.8 20201579.7 0 27654877.4 30792361.9 34569959.2 6955581.4 0 122388340.9 0 69849708.6 5734754.4 2137946 10401507.9 1995619.8 3834846.4 7601918.5 36142088.7 36017124.4 8277582.9 44068787.3 28920836.1 0 82663693 28491574.7 43015481.3 9446062.2 0 39363797.7 20043346.1 1820265 28823979.3 29047744.9 28528213.5 0 0 0 7058269.7 9714566.6 5554057 28719645.4 90740645.4 6323255.1 7607067.4 28980517.4 14456132.9 11672617.6 13354844.7 98410014.1 27704367.4 11605471.3 17878263.8 5903292.3 18234472.3 42424568.8 12655102.8 20798527.1 0 19674233.9 143828165.4 0 13697346.5 0 24663959.4 8417029.3 31927745 0 25862206.5 18490595.3 33634823.1 13554384.8 3944617 14356851.1 32674943.9 12744934.6 8483987.7 51334118.9 0 49223055.4 140316973.7 43928164.7 10165542.6 6760158 5891877.9 8964799 6945278.5 3356940.5 0 0 1763387.4 3993813.8 3877141.9 10580584 0 2881292.9 1440849.9 14936922.2 60776926.3 18609144.8 21326120.6 0 84190641.9 3619949.8 19974991.5 0 22866297.5 15115481.1 15076248 26684888.7 63102589.9 5104336.4 26530174 20463228.1 19519502.6 0 2469679.8 42949168.4 97091116.8 40806786.6 96788321.4 44824231.3 91225004.2 11316891.6 20275571.8 12337372.2 11620570.8 12490024.4 100065996.3 12722390.8 27143406 14194146.2 29891746.1 4833545.2 0 2684385.5 1058719.1 31647438.7 1796475.6 3479971.5 0 3263319.6 49365733 11192509 31099425.8 39228625.5 8778539.9 69736819.6 81894641 2046317.6 4767916.2 1648108.2 73074151.4 18590189 76287450.1 10094053.9 6828904.5 5882299.4 32948617.1 68854987.8 4282512.4 16401311.1 21457427.1 2455608 6153933.8 13394516.7 15817525.4 16877999.9 88393171.6 75768335.7 27196739.2 0 61900973.7 1958721.2 42428940.2 11799284.4 85801932.3 64705255.6 36638904.7 20263055.3 0 5726273.4 16379704.7 0 0 0 9958197.6 0 13370382.6 9625841.9 14307242.1 75807849.7 10133415.4 17248585.6 18686155.1 54403274.8 9999272.8 11337639.8 12469512.7 8274090.9 11130662.5 12550482.3 27861302.1 51333576.9 5536712.8 14270421.5 84186840.3 21410835.6 22986497.2 10909899.5 0 13527628.1 164841597.6 7245081.9 14153089.2 22832638 43544872.6 0 40441392.4 16989780.3 26449469 23452396.2 34096347.8 11070833.3 142012885.3 9522344.2 22479176.2 31346982.5 16445982.9 19764907.7 0 19068809.3 8570908.7 16710131.3 308.1258_27.6 C10655;C10738;C15195 Cusparine;Rutacridone;LY 294002;2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one M+H;M+H;M+H Multiple NA;InChIKey=FHAGACMCMQYSNX-UHFFFAOYNA-N;NA 308.1258 27.6 2;2;2 308.2949_25.9 1896478.6 9235075.1 0 0 3720460.9 20808071.4 15271186.1 164957.5 1106021.5 1049021.5 119007.4 2197975.4 359226.4 18868906.2 2099556.4 1814077.1 1642034.9 5532978.1 7002061.7 1587547.4 3870011.7 2454618 1928974.2 2448501.3 0 0 0 4823999.2 15328554.2 2081015.4 1125880.8 0 205101.6 6801258.1 11544379.6 18762757.1 3114661.3 21296236.2 837887.7 1071065.9 11362864.2 1120952.6 4795067.2 650564.3 0 4059911.1 617734.4 9876388.2 0 0 9635234.7 5015523 0 0 2240794 1520742.6 8059557.8 3056275 33026926.5 2207354.9 2112117.2 6881586.8 4076821.2 2446170.2 22758915.2 1257793.5 1495032.7 1546357.4 4784517.2 2355923.8 1501912.2 804142 1667882.2 2338750.4 0 0 4795712.9 1772453.2 7612603.3 5593187.9 27879642.6 2929406.5 3685184.6 1314021.4 1031024.2 5144470.8 703383 537476.7 3218533.4 1468589.6 1599900.3 8942613.2 2663357.8 3289343 1199128.2 11134410.8 4510490 0 0 6372255.9 9912712.5 0 0 2029265.8 2969784.8 5213849.7 6966549.3 4347200.8 3875266.5 3233229.6 7005358.2 3038169.9 4831152.8 6034355.2 2422991.7 5179756 3446417.4 5867084.1 4893490.5 13170508.5 1789771.5 1990744.2 3561355.5 0 3263779.9 2363562.2 4479890.8 1692243.4 3086529.9 2958659.4 2439241.9 2246685.3 2728585.8 4189445.6 3013918.5 2760533.1 2651079.2 0 6584994.2 2356430.4 4995810.4 2368827.9 1506973.5 2098078.8 7400804.4 10481241.9 37503669.2 36441411.9 3878789.6 5313367.6 9519737 10005895.8 2030917.7 4466656.5 6261089.6 1494711.8 1665929.8 1761417.8 1728613.5 15632519.5 1956676.4 2695975.1 872581.5 3244255.8 894266.3 9103069.3 3259273.6 1833767.6 4532017.2 1970060.6 2247637.4 838047.8 825985.7 0 0 1189893.8 2442103.8 3444912.6 2149808.4 26493498.2 6329095.4 0 1803187 3548011.3 538010.4 1875984.3 12837956.9 874778.7 431688.8 771163.7 2078824.6 1628228.1 1232278.6 6389441.8 1458407.3 13806031.9 23717669.6 28903257.6 8083541.1 5152702 0 0 2050566.8 1304184.8 10755858.1 6181424.2 603589.5 380060.3 5416147.5 1607136.6 24759911.5 941738.3 656970.7 1888501.3 3192622.3 7108965.2 6369088.5 507030.3 6102653.8 16571562.7 824283.7 859779.7 23211012.2 21339483 527763.4 79811 0 562107.1 1525430.5 2379245.6 3201539.9 2604984.5 10796190.4 2638155.5 0 678827.2 482247.9 1547098.4 14976669.9 595199.3 1624063.8 5731858.8 2149683.8 24921585.7 12213752.2 5997293.6 1538368.3 308.2949_25.9 C09094;C11890;C15316;C19817;C19963;C19964;C20158;C20481;C20681 Geranylgeraniol;261014-Hexadecatetraen-1-ol 371115-tetramethyl-;Aphidicolan-16beta-ol;5alpha-Androstane-2alpha-methyl-17beta-ol;Phyllocladan-16alpha-ol;Tuberculosinol;(13S)-Isotuberculosinol;(13E)-Labda-713-dien-15-ol;cis-Abienol;(12Z)-Labda-1214-dien-8alpha-ol;(EE)-Geranyllinalool M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4 Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA 308.2949 25.9 4;4;4;4;4;4;4;4;4 308.7056_52 3980263.2 0 0 0 2811442.6 6435497.4 2179682.9 2106774.2 2214784.8 5265950.2 1778729.1 2171213.6 1967831 1637571 2949500.4 1878910.8 5453659.6 3346416.9 2177681.3 4550670.5 1968424.7 4120111 3814171.2 2945204.2 1692198.5 0 0 1345914 2336127.7 2387825.5 2199288.1 1839261.6 2903203.2 6650739.1 1988399.6 3044375.9 2262611.1 1802402.8 2343028 2212812.7 7007268.4 1678294.2 2715367.4 2474497.3 1978363.1 2500259.1 2050235.3 2576925 0 0 0 0 0 0 3192223.5 1918248.1 1920017.3 2999401.8 2963187 3793675.3 1988368.2 1910904.5 9886068.2 2115334.5 4724992.5 1742529.7 2197902.4 2256920.2 1865823.1 2338753.8 3123351 3666649.9 2217259.5 4334181.4 0 0 2839633.1 2219156.2 2127794 2392747.6 2594737.1 2280214.8 2802540.6 1742544.5 1744064.9 3153773.8 2406023.1 3209690.4 3209223.7 3298554 1634902.7 1498828.3 0 2045169.2 2063567.7 1840935.3 2439079.6 0 0 0 0 0 0 4291379.4 2452781.1 5875296 3665153.8 2050862.6 1342317 2076210.1 7561327.8 2952341.2 1859199.2 2477860.3 1808361.5 2346890 2221783.3 2779838.4 2270988.9 2812333.7 4377177.6 2148120 1889278.8 0 2595377 2343356.5 2060775.2 6016720.5 1919603.1 3191279.3 3616273.3 2208290.1 3229548 1769888.3 3219797.6 2089631 1425432.4 0 1121121.2 1691635.4 1512355.1 2993481.6 4964144.2 1591388.9 1816696.3 1717213.5 0 0 0 0 0 0 1710320.2 2660323.5 879097.1 5537488.9 3569010.1 2499287.4 2542158.4 1196398.2 3099314.2 4924390.2 5368853.4 2492948 1430622.4 1465582.7 1816000.6 3249397.2 4983898.1 1795114 1984573.3 2331424.2 2986087.7 0 0 942610.5 1711126.7 1013277.5 1390437.4 2824903.3 5531383.8 2617793.9 3142634.5 3516230.1 2859694.7 3692629.8 2072318.5 0 4874895.3 1960323.4 3017757.8 1246853.3 3164752.2 2564138.9 5082716.5 2916913.5 0 0 0 0 0 0 1504443.3 1132156.5 1314926.7 3196420.2 3439969.8 4500321.2 1335817.8 1153226.4 2701906.3 1671024.2 897358.2 2359869.2 1001170.7 2335816 2848968.9 4040267.1 4532708 1128983.9 1386849.2 2000321.4 0 0 4476206.2 1991707.7 3124041.9 2270562.1 2758840.6 2031398 4524237.9 0 3142970.2 3117477.8 0 3204698.9 6045996.7 2541224.1 5819270.5 3323702.3 2057285.2 2383651.9 4046840.9 0 0 0 1100471.2 308.7056_52 - - - - - 308.7056 52 4 308.7364_58.6 0 7740959.6 5338031.5 5105589 0 0 0 0 0 0 0 0 0 0 0 0 0 3751478.1 0 0 0 0 0 0 0 5515415 5274271.3 0 0 0 0 0 0 0 4870386.5 0 0 0 0 0 0 0 0 0 0 0 0 0 5067709.1 5081359.5 4275739.3 5595864.2 5236621.1 5296065.1 0 0 0 0 0 2593768.9 12297443 1443557.5 1343862.5 0 2181651 5067861.9 2417849.9 3054971.4 7652779.1 0 0 3067302.1 2046337.9 0 5139103.6 5381151.1 0 2219663.5 0 2816625 0 2634905.8 5544815.1 0 1824404.6 0 0 0 0 1653261 4226671.4 0 3038638.3 1694901.9 0 0 0 5784481.6 5339551.2 5255804 5742640.5 6483939.1 6059100 0 0 5082311.8 0 0 0 0 1853098.5 0 6398384.8 2072746 978328.7 0 0 0 0 0 0 1952637 0 6102409.3 0 0 4262058.2 0 0 0 0 0 1948587.6 0 0 0 0 0 0 0 2680554.4 0 0 0 3323605.5 700086.3 6274983.2 5613777.8 5107205 5328844.1 5309995.4 6284417.2 1007585.5 0 3046899.5 0 1648166.3 0 1895266.4 0 1501996 0 0 0 0 4458020.6 0 0 0 1192859.5 0 0 0 5811211.8 7000381.5 0 7291489.3 0 0 0 0 0 0 0 2670382.9 0 0 1129984.4 0 2285183.9 3811599.1 0 0 999080.4 0 0 6700811.5 6716073.4 5415522.7 4604767.4 6309679.2 5998286.2 0 0 2219844.2 0 0 0 2377182.7 5982648.2 0 0 2246819.5 0 0 2111279.3 0 0 0 2316853.7 0 1511048.6 6800776.5 6270009.9 1981722.9 2883720.7 0 1876511.8 0 0 0 2356984.6 0 0 0 0 0 0 0 0 0 0 0 6551787.6 6683000.3 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14040972.6 35891168.9 17879318.3 74430794.5 75680386.3 35526331.3 26651630.8 12653554.8 4122640 13891619.2 9027457.6 12850802.8 5474998.3 6222226.1 16507195.6 14638080.1 15636001 18587918.6 6256325.2 9364842.2 11706348.8 9303262.1 13571807.3 9814177.4 8628536.1 10006222.9 11449199.1 30763876.2 28267289.5 10456617.1 13055528.9 7161577.2 6319156.1 7505611.3 13339873.7 15958415.2 24031221.9 7835946.2 7490835.7 0 12216798.7 15426371.2 10617927.7 14625237.5 6815885.2 5462580.5 5035109.1 7448821.2 33014242.2 24892818.7 63046860.8 8724466.9 309.007_56 C07574;C18716;C19092 Tartrazine;Acid Yellow 23;Food yellow No4;Diclofop;Ethidimuron M+2ACN+2H;M+H-H2O;M+2Na-H Multiple InChIKey=YXHBBEQKMVAJOH-GLCFPVLVSA-K;NA;NA 309.007 56 4;4;4 309.0779_82.7 2114019.9 0 0 0 717861 607475.1 716942.2 1378341.7 771952.5 636256.7 1134686.2 670705.7 611790 516085.2 788502.3 792683.7 543815.7 775967.1 629514.5 681794.3 632691.7 907300.5 718450.7 1412201.6 556957.8 0 0 647994.6 5531616.2 4979534.6 1118534 1662874.1 323639.2 499956.4 0 0 957063.8 660947 739431.6 898664.4 637068.8 669267.7 970447.9 1179794.7 618309.3 723230.9 767185.3 918033.9 0 0 0 0 0 0 0 237792.7 1237972.1 802225.3 2205738.8 973172.5 3618053.1 0 645599.2 1054942.4 3008734.3 110377 0 299752.3 82842.9 1503106.7 665181.3 0 792167.6 0 0 0 0 577426.9 2883171.4 337953.7 2798927.4 0 1181071 406495.2 712811.4 1129478.4 2297574.4 405492.8 415377 0 541586.6 230890.9 749347.3 283615.3 873086 3435660.2 426766 0 0 0 0 0 0 0 0 513309.4 1176916.4 648656.6 1448059 1991171.6 1438416.5 871565.1 0 780173.2 439448.3 764489.7 0 0 0 664783.1 955591.4 674134.9 0 0 609731.6 849851.9 6800939.8 899566.1 2031327.3 851203.7 681022.9 658198.2 863232.5 926681.9 845538.1 1458041 700354.9 0 806737.6 988102 731503.3 755777.3 792118.1 972201 694204.2 1049296.4 0 0 0 0 0 0 3480591.7 305617.6 599805.4 232234.7 480214.2 208823.1 0 843546.2 554604.7 1018290.1 500193 572683 671580.8 1115453.9 703570.8 1195605 802048.1 481541.7 877858.6 1349790.3 751408.8 0 0 2266453 603264.1 2781073.8 2364175.8 3769562.3 655549 660452.7 1083344.1 572135.9 1101517 965808.5 384291.3 1063631.8 3130515.9 560776.8 789472.6 373049.1 673029.1 947674.2 0 720872.3 0 0 0 0 0 0 0 932190.8 0 595490.5 3949133.3 916790.6 1000715.5 110335.1 2674866.3 1097850.1 0 2012409.1 0 763893.3 89967.5 922876.2 424732.2 501955.5 979162.1 1178180 0 0 1337327.7 0 258973.5 1326050 1052796 1313959.4 0 1341630.5 411080.5 550296.4 0 758341.9 732653.6 576728.6 368757.5 1149854.4 2058944.1 464780.1 1051594.7 0 0 0 0 309.0779_82.7 C04444;C10032;C10040;C10074;C10101;C10111;C10117;C10180;C10189;C13738;C14476;C17040;C17471;C18829;C19807;C20445 374-Tri-O-methylquercetin;35-Dihydroxy-347-trimethoxyflavone;Cirsilineol;Eupatilin;Jacareubin;(-)-Usnic acid;(S)-Usnic acid;(S)-Usnate;Nevadensin;Pachypodol;Quercetin 373-trimethyl ether;Santin;Tambulin;Herbacetin 784-trimethyl ether;5-Tetrazolyl-glycine;Tet-glycine;Xanthomicrol;45-Dihydroxy-678-trimethoxyflavone;Obtusin;Ophiopogonone A;Ethofumesate;345-O-Trimethyltricetin;57-Dihydroxy-345-trimethoxyflavone;Dihydrosterigmatocystin;DHST M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;2M+Na;M+H-2H2O;M+H-2H2O;M+H-H2O;M+Na;M+H-2H2O;M+H-H2O Multiple NA;NA;InChIKey=DRRWBCNQOKKKOL-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;InChIKey=SAMBWAJRKKEEOR-UHFFFAOYSA-N;NA;NA;NA;InChIKey=CPCPHNWWTJLXKQ-UHFFFAOYSA-N;NA 309.0779 82.7 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 309.1291_108 1265559.4 863777.4 829916.6 408119.1 319248.3 474345.5 890328.6 580537.8 701691.2 439280.7 12719018.7 544702.7 698528.9 383847.1 447997.1 479379.8 304988.5 285686 10479991 940042.2 374108.3 536777.7 545010.1 11552896.4 567032.2 648542.1 644847.5 24981956.9 493922.9 5128202.7 391435 467956.4 5853101.6 431997 965925.9 10861965.6 4776773.4 841191 469063 830386 491009.2 443549 535933.3 703330.6 1342804.8 735407.2 732312.2 1154065 391211.1 673468.4 1499490.6 1439008.4 1926782.5 2533924.3 652650.4 869228.5 642695.3 539394 537107.8 662513.5 475629.9 21809228.2 1468751.9 1291846.6 597763.7 718420.4 538225.3 586507.1 836899.2 717674.3 8363617.6 1002898.4 527621.4 818808.3 887210.4 1758866 575827.6 1372544.2 1229711.4 421136.6 20022374 878187.6 700591.9 737475 611529.8 923773.1 366847.2 1297249.7 412561.8 876044.5 763469 11791620.7 1636757.9 476317.2 770474.1 987656.4 869407.3 540646.1 2361308 1101487.6 1207455.8 90017.4 1778218.8 176361.8 2879888.8 1302923.3 827869.6 1806317.3 797828.2 2265524 713761.1 401458.1 1211414.3 923949.1 13024965.2 744131.7 10480164.3 10607098.8 150014.1 528131.2 149753.5 13453207.7 148267.7 289475 112115.1 94634.8 259970.2 121651.6 11366475.2 319718.3 133783.2 9675908.3 499330.2 129189.4 43577.6 20642247.7 92807.5 168943.2 59558.2 825259.8 23562.8 697737.4 883793.6 23380.4 166682.3 533211.9 1542086.6 1069567.5 1491311 878922.1 0 0 370669.3 13139910 280487.1 1285411.9 446191.8 473847.7 435535.7 330329 344000.7 970725.7 8806612.5 797698.3 6547965.9 335044.1 406818.1 601225.9 23651814.3 174892 237619.4 561617.7 416224.3 940306.8 0 11256037.4 9342586 1436666.3 355202.2 925817.9 10524923.1 389730.8 439009 560090.7 536468.3 695891.7 945881 270004.1 560830 875537.5 827071 287359.6 1124340.6 795040.1 440769.1 463343.6 681357.2 612240.5 715498.8 995434.8 0 999247.8 573659 1142960.6 2195250.3 1289469.2 1306634.6 1662894.1 1297857.6 10123087.3 1691907.9 964096.4 1153876.2 1205063 1877798.9 1057242.4 1310312.5 1416733.5 678252.3 891481.5 1252357.4 1227181.7 1404479.4 1333672.8 1234228 1127104.5 29760442.5 1118674.9 811370.1 1001358.4 1002507.2 2970782.6 1042626.2 884033 766287.7 577045.4 673081 1623293.4 8976506.6 828213.4 763306.6 1020144.7 901372.8 901358.3 707731.8 990162.9 1674608.3 309.1291_108 C04521;C04580;C08341;C15056;C18004 27-Anhydro-alpha-N-acetylneuraminic acid;2-Deoxy-23-dehydro-N-acetylneuraminic acid;Sarmentosin epoxide;224-Trimethyl-3-(4-fluorophenyl)-2H-1-benzopyran-7-ol acetate;5-Phosphoribostamycin M+NH4;M+NH4;M+NH4;M+H-H2O;M+2ACN+2H Multiple NA;NA;NA;NA;NA 309.1291 108 4;4;4;4;4 309.1302_19.1 4169293.1 569897.5 1134638.6 9537788 3395828 4960865.3 26580861.5 6632182.6 1877330.1 0 0 0 3989776.5 3356105.1 8782821.9 1390890.4 0 3896865.7 2921768.7 6536219.6 217287.6 244931.8 21408856.3 0 9759661.3 0 2460960.2 2455168.9 0 0 957087.8 6246645.1 3124993.9 1720144.5 6300820.5 917636.3 0 13787086.6 4191897.9 7041074.9 883045.9 0 3472265.9 992952.5 0 5314800.6 4620229.2 5080606.7 0 3552910.8 0 585809.9 1815017.5 1602751.9 5543305.5 14922809.1 969245.9 507651.2 4522381.5 1970783.7 826249.8 2480960.5 15740425.1 3761305.9 1796543.2 2255609.3 532586.9 2070818.6 4614622 1565995.8 1325728.5 367776.6 2662961.5 26258195.7 5548240.3 298503.8 229423 4617138.3 1577404 6152361.1 398303.3 3524022 1771871 4313625.3 1435139.5 434328.8 871550.3 4639772.4 293293.5 908491.9 7885192.8 380900.2 6628237.9 24166011 5946849.9 681324 339318.9 5489768.7 2123130 1370227.6 406031.8 4037142.2 8364289.2 203192.2 341907.8 276583.7 2057143.9 0 413315.5 0 1620325 8510400.5 1684274.2 5036555.8 0 14382239.6 1165563 2718522.8 451690.6 3271381.9 2023787.3 941387.7 7108237 0 46620.8 2326732.3 1493488.2 4241947.5 0 0 6338231.2 15551786.8 5616258.4 17751867.1 7525637.7 13269223.8 636126.9 0 0 498796.2 1108907.5 16839239.4 2106736.2 4212678.2 300801.9 4524692.2 6732715.8 772907.4 668668.1 0 0 0 878482.6 0 0 6883440.6 2706176.4 3582057.6 5387287.7 0 9887745.8 13711569 475051 0 0 11453543.9 0 11503682.6 1245159.9 3111823.4 0 9959127.7 10469934.2 2643648.8 0 3954299.8 135010.2 0 0 2582172.7 4030058.9 14207599 11334981.2 2379376.9 0 8491358.1 0 7513249.5 2218918 13467441.6 8644925.2 5729186.6 0 0 0 1290715.1 9155807.2 280197.7 0 997810.9 0 4710418.3 1481373.4 1229402 12173363 704684.2 1538892.5 2846749.8 9882795.4 881841.7 784016.8 995477.8 1037688.8 1356777.8 839962.3 4843866.5 8266166.1 898921.2 986680.8 13478497.8 1938603.4 3030138.1 3628188.7 1605705.7 1172255.7 27823932.7 756103.6 994053.4 4988728.2 5493486.1 1176218.9 4737184.9 818068.8 3201147.4 4132704.8 4297734.6 907490.5 24704643.4 909640.4 2647428.6 3956080 1029052.1 2449071.5 4545492.7 3752062.7 753645.6 2572859.9 309.1302_19.1 C10655;C10738;C15195 Cusparine;Rutacridone;LY 294002;2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one M_[+2];M_[+2];M_[+2] Multiple NA;InChIKey=FHAGACMCMQYSNX-UHFFFAOYNA-N;NA 309.1302 19.1 2;2;2 309.1656_111.4 0 1898261.8 0 0 0 0 0 1754615.9 764774 303024.4 1087997.5 1753859.4 108336.6 1071622.2 0 0 755148 0 312342.1 447713.2 0 1277637.9 0 249824.4 0 0 647998.2 3868023.1 171959 1688217.3 1285389.8 1648541.9 0 0 0 0 451359.9 0 0 0 0 0 0 1761842.6 790623.2 0 0 750409.6 0 1555003.3 587879.5 408244.6 693994.8 975149.8 1336925.1 0 116412.5 706221 0 304946.5 300201.8 6195588.9 0 13870.4 2154784.5 186261.5 48705.7 398425.1 0 19683.8 645074.2 70054 790037.3 0 230617.9 987058.6 1084335.6 153534.2 30260.4 279565.1 872510.3 134364.7 177609.7 0 665155.2 90304 0 0 102396.1 557383.9 0 223472.4 12040.2 0 0 633544.7 357511.5 72108 0 796918.8 403523 0 188995.9 55773.3 0 0 273926.9 1075538.8 0 44119.8 642498.3 17725 99496.3 1619519.9 3660437.8 0 255036.1 738746.5 234882.9 0 187748 579166.1 0 334761.9 0 0 5068168.9 768034.2 726209.6 3369.2 0 175523.3 0 686983 126603.2 770505.7 570533.5 164520.5 392585.6 68521.2 23372.3 0 1637531.9 0 522984.1 0 436966.7 669352.9 2481135.9 434811.3 889435.2 0 0 4076265.3 0 0 26794.4 0 0 43829.8 0 0 406274.2 0 349238.9 304147.4 0 0 3845252.5 456991.6 0 0 0 470141.5 0 921978.9 1109707.8 212242.3 0 503170.3 712909 0 0 0 0 0 0 442802.9 322219.4 275710.7 0 853081 0 794730.4 1446204 139082.8 0 0 119311.3 359844.6 0 745991.6 197890.3 485863.1 485067.4 621493 929234.1 248778 0 691109.5 297400.6 631671.3 505167.5 197142.4 453889.4 0 0 0 722827.9 0 403122.4 186019.1 336819 570917.4 380239 0 6327712.9 169025.2 155072.1 0 161978.7 0 147301.1 0 859300.3 0 160420.6 0 329628.8 1031852.9 0 1070276.1 0 0 0 0 201583.2 309.1656_111.4 C16488 Fructoselysine M+H Unique NA 309.1656 111.4 3 309.2047_16.6 2240679.8 8153396.6 14026747.2 16086394.5 3356174.2 1464863.6 514382.8 4404310.5 3355627.8 5713349.4 10966784.3 212844.1 2842275.5 0 0 1452555.4 514908.3 3673640.9 4586367.9 4223284.8 0 1654929.4 0 3550813.2 1519654.9 14316849.8 14930921.4 4130123.5 3492277.9 8394290.7 0 3957988.2 7329916.2 0 0 6652408.1 3914279.8 542844.1 235016.2 2251192.6 15712993.8 0 663367.1 3290465.4 4727634.2 4365753.1 0 2502832.6 14784551.7 14971194.3 9398101.6 9493302 16396748.2 17024196.3 2426962.2 302891.2 2681255.9 2438463.5 1414974.4 4896859.8 1288672.3 6348987.2 315224.4 4206330 1086446.8 1235047 1659891.7 1064690 3983997 4462761.8 5760532.1 1335722.9 1380822.9 359153.8 17601976 15615111 310384.9 1817386.9 336953.3 2378635 1512128.7 3787383.3 1059276.8 467188.9 3843171.5 1031643.1 3635084.1 3073097.9 2136109.8 4442745 306592.2 4401367.5 281667.6 288562.8 294280.7 3840576 7212293.3 13416500.8 16685928.9 9813318.3 9117476 15646157 17063349.6 3861287.7 375122.2 388375.5 1655439.8 382511.1 4749281.3 380779.4 383141.3 3947640.9 1163395.3 4971389.7 7454817.3 408842.9 2960676 5321474.1 1396787.8 3871551 5824530.5 7275602.7 3355092.3 14580975.6 496723.8 1504753.6 1547811.1 1294854 4175885.9 392881.1 1071817.4 1992244.9 1427613.6 1703149.2 1208656.5 2616968.4 1261273.2 469723.8 4888151.2 5390586.2 3369399.9 388916.9 5625980.2 903519.5 1147883.7 414476.5 18592683.7 17130845.6 12688027.7 9117559.7 21776617.3 9840432.3 2464847.7 333691.2 1536783.9 3071760.2 338908.2 4318993.2 3158038.4 2264233.6 4687475.4 1426145.4 2455622.5 2622072.7 1390643.1 354314.1 2484190.3 3430679.3 7630575.3 3392010.4 2408897.4 1228476.5 3489415.2 20634246.4 12146053.6 4137467.5 1496852.4 342850.3 343776.8 2363894.8 5730109.6 387771.6 524723.7 540185.9 8251496.6 2622248.3 3675814.8 719678.8 352444.7 3589105.7 3525886 3741583.8 1498308.7 6995704.7 328517.4 1166539.3 17556647.6 12252708.1 9693119.8 10448114 17663062.3 12736067.4 1917334.4 3951989.8 0 1798948.5 6430758 3197401 0 993625.8 3355420.2 3756544 3597487.3 4684145.7 0 995132.2 0 0 4551764.7 0 287580.7 1764708.8 13263273.6 16676990.4 4040822.4 0 4617139.8 3866542.1 0 9720029.6 0 8998491.3 2006303.9 0 0 3632604.2 6523513.6 1131521.1 4709785.3 3529675.3 0 4169437.2 3563910.2 14381725.8 15579041.4 10607381.6 2132668.6 309.2047_16.6 C10373;C15818 5-O-Methylembelin;Soraphen O M+H;M+H Multiple InChIKey=KHBJLRRAMCJZLZ-UHFFFAOYSA-N;NA 309.2047 16.6 2;2 309.2272_178.3 3834019.8 3712876.2 4028996.1 1950949.8 4819089.5 4280731.2 2273846.7 8644058.5 8020779.7 2975774.4 1789584.5 6048170.3 3033133.8 5933148.1 5782896.1 3870663.3 4687910.7 4814262.4 2312305.8 2260038.3 2645716.8 7892511.6 5023264.5 2157201.4 3787604.5 5140838 2874423.9 7430386.9 3092114.6 6634111 6556069 5305259.9 4118645.7 4090741 4606016 8070782.1 4012980.2 1884197.9 2961743.3 4684669.8 4229580.4 6595162.3 3319747.2 5402525.1 3465486.1 3576683.2 5724436.9 1952571.2 2870195.1 4702764.1 2551197.5 3300852.8 3544869 5011733.8 1533922.7 2572579.6 7805330.3 5350970.4 3018067 2477078.9 2332219.7 1921809 4157842.5 4319998.5 4423842.8 4037603.5 4097350.4 3826831 3543479.1 2779290.8 3798619.9 6664257.9 10049701 4333018.4 1565973.4 3620997.3 2804144.6 2670121.8 3386556.9 2759411.7 3846811 6192670.9 4402467.1 7437594.7 1386734.9 6646221.8 5425187.8 6581094.7 3158912.6 6751609.5 3933756.6 5559571.1 3820326.7 3984639.6 4351767.1 5288695.3 5145575.9 5374439.3 3498247.5 5411109.4 2986933.8 6542149.8 8688074.4 5477320.5 9364991.5 6005964.1 5529629.3 7426088.3 2028506.8 4709594.9 2965318.1 4142935.9 2800298.4 4954612 2257367.1 5050455.8 4028337.9 3620135.7 2492457.8 2909524.2 5551397.4 4797155.1 3439353.2 2236227.6 3617479.2 2392074.7 2929247.4 5373665.1 5375245.2 4333378.6 5315861.8 5890203.2 2933703.2 3495217.1 4559332.3 5911843.4 7086328 1103531.8 4876133.6 1546314.2 2930249.7 3724438.3 6433947.3 4674010.4 6244929 2815527.9 2473481.1 0 0 2950835.3 4864927.5 6465641.3 6113200.7 4526931.3 4097539.6 5759138.9 4932438.9 4759613.1 2561170.7 3955617.1 172872 5751588.2 3943358.2 3371259.7 5119732.7 4264243.8 4539665.1 7660561.7 1730906.6 5948746.3 7248360.6 4490480.9 2829217 2914581.9 5972577 6827655.2 5633319 6968955.4 4216589.7 3157297.2 2040742.7 3729324.4 6601583.8 2533133.9 5310393 7369896.3 3630923.5 6467708 2576977.9 3530132.3 7386607 1430537.1 1661487.7 4902346.5 4260461 2396987.6 5417657.8 3886968.7 5374378 3760635 2437414.7 1839833.1 3942173.2 3605307 6265556.2 2564120.1 4023575.6 2404624.9 4165072.9 5842833.5 3027642.4 4247726.2 3876199.6 2040507.8 6150622.8 6818485.6 2998215.3 2156428.8 3572676.6 3081402.9 7041939.2 8907831.6 3964988.8 3971548.7 6907518.9 2645380.2 3762091 3993976.7 3547001.3 2962584.5 4370777.6 4571828.6 4933080.3 6624836.1 4477923.7 6122481.6 4819105.4 3693290.2 5065015.1 2687249.8 4277636.9 6305954.4 7973126.5 8073051 4574373.7 5069303.9 8996234 309.2272_178.3 C03413 N1N12-Diacetylspermine M+Na Unique InChIKey=NPDTUDWGJMBVEP-UHFFFAOYSA-N 309.2272 178.3 4 309.279_25.6 1627928.8 1945896.7 0 0 1243988.3 2329765.6 1165077.3 1735388.4 1030917.1 3832385.7 3475212.5 1169665.6 2940281.2 849211.3 1301688.3 1720273.2 621207.3 1666996.4 1881628.7 3143130.6 2099704.9 2635407.6 9672000.4 1022498.5 1449557.3 0 0 1351477.1 2034036.6 1547464.5 1218583.5 1387933.4 873489.9 2007716.7 1072918.2 1457741.9 913178.3 1017486.7 1870473.2 1396009.3 1658877.6 1967245.9 2640002.9 902067.2 2735634.4 1601000.8 893995.6 1262641.5 0 0 0 0 0 0 1299821.5 1163543 690398.2 977299.1 852281.7 1923035.8 5581631.6 1697602.8 4114590.7 935940 5298640.4 1487871.4 971925.7 1764983.8 1270688.6 1239264.9 1416799.6 855996.3 1383906.8 5454430.7 0 0 2722666.1 1745103.8 1695003.5 2155101.6 1405787.8 1554287.4 1739155.4 754258.4 1257632.5 2889230.4 1340042.6 664538.6 1683854.6 1011292.8 1440087.4 1113633.1 1247832.6 6506677.3 3173448.3 3549055 1521197.5 409332.4 0 0 0 0 0 1474994.8 1567197.5 1198684.1 1478424 6940568.2 2162550.4 1919840 331161.9 2086671.8 1523219 971832.7 1450414.3 188197.1 2096217.4 1049437.3 1576045.2 1933285.1 388782.4 2424834.8 1707056.9 0 898769 3146435.2 1820324.2 3820139.9 2352266.3 1652358.8 708754.3 1968168.3 2260499.1 2416224.2 1029058.4 2793699.1 1445941.2 70713.9 2272378.7 1755772.4 1197074.7 1345536.6 628944.2 356726.5 1467208.7 1280672 0 0 5340610.1 0 0 0 1110398.1 0 1224587.4 1019743.3 2647806.4 1181899.5 1172483.2 980854.2 1117237.8 1464759.9 802222.9 2875829.6 1247208.1 1236009.8 2569297 1017525.1 2309723.1 1557037.8 1364641.8 1294153.5 1241544.2 0 287705.6 757123.8 1466566.2 1903734.1 6835597.7 1191867.4 3317149 2275783.2 784605.7 2214384.6 822699.7 1489499.4 2538979 1109894.2 1089008.5 1729540.4 1543496.3 1428213.5 1537646 1742201.1 8035828.6 2226126.1 0 0 2514268.6 0 0 0 5277983.6 3574953.6 1458534.5 1105055 1019025.7 700015.6 584401.7 2046865.7 375609.7 2758161.4 2012285.3 4715172.1 406255.1 4152118.9 1316883 384299 363882 2666137.8 2090880.9 1650787.8 0 0 3020936 2425094 3170770.7 958141 963921.8 1997571.4 1396104.4 2344352.6 485508.3 3107238.4 0 1812044.9 565222.7 3881516.3 567528.8 1280838.9 1269204.4 1782649.3 605614.2 0 0 0 1503858.7 309.279_25.6 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 309.279 25.6 3;3 309.8351_48.9 4239769.8 1411206.4 5998274.5 4845507.4 561280.4 4826557.8 1941913.7 703899.2 3902394.2 2936610.1 2097745.9 1908577.3 643063.7 3343877.7 845909.4 1487658.6 3703484.2 829435.2 2355587 2225876.3 2916876.1 4286517.8 3855344 2259320.8 3428769.3 5431383.1 4828452 1609299.8 3102093.8 1474725.8 0 5763735.1 3992502.4 2240304.3 0 7613283.6 4591822.8 6793120.4 4905912.3 4515729.8 1392149.5 1799759 9804006.6 93455.1 1427414.7 3358719.5 1614618.1 1215892.2 7006667.4 5492059.6 0 0 0 0 0 1747711.8 0 13121790.8 1855197.6 0 2724941.3 0 2036369.3 1831518.3 1883669.4 0 3472832.2 1920089.3 6012347.8 0 0 1879264.2 1741088 6955176 1891788.3 0 0 9529417.8 4721309.8 0 1616080.2 0 0 2730710.4 1392731.3 0 0 2759893 0 2204104.5 0 0 6692770.8 2512613.2 0 4001201.1 1975267.8 1760805.1 2400510.6 0 4162573.2 0 0 1949619.8 0 10530074.1 0 6993956.1 0 0 0 0 0 0 0 1806169.8 0 0 2998753.4 4937094.9 0 0 0 1466648.1 0 0 0 0 0 0 1506936.5 0 0 0 2585367.1 3512113.6 0 0 2331964.9 0 0 0 0 1261531.5 0 0 0 0 0 0 5407871.7 5759359.5 0 821735 0 1986320.6 938044.1 0 0 0 0 0 5208656.6 0 0 0 545606.8 0 0 0 0 0 0 0 1938985.3 0 0 0 0 0 0 0 2594288.4 0 0 0 0 3787938.7 0 0 0 0 0 0 0 0 0 0 0 0 3521098.8 0 0 0 10769.3 0 0 0 0 4552121.9 2517741.2 0 0 0 0 0 0 2141992.7 0 0 0 0 10103244.1 0 0 0 0 0 0 0 2172260.6 0 2407704.1 3240073.8 0 0 0 0 0 0 0 0 0 1883750.8 2198518.5 0 1815942.7 309.8351_48.9 - - - - - 309.8351 48.9 4 309.9073_145.5 227281 4809788.2 1583447.4 2940072.3 9903160.2 15323798.1 10060590.7 3190449.6 8938985.2 8428000.4 5899087.1 5000475.8 6676188.5 10551099.9 3293698.4 9866115.4 11007097.9 12040160.8 4622378.2 3779039.1 2009557.9 9893073.5 13576493.9 8018236.8 10731893.6 3288669.2 3234582.4 4159064.1 7755874.4 18508554 6527689.6 15953121.9 7566987.8 8937543.5 16449255.9 5816435 6560080.4 4120719.6 4592345.8 7013021.1 7420577.6 13346251.9 10341558.8 7676813.6 3991592.7 5506857.4 3029002.3 9469792.2 4195126.4 2885490.5 0 1528889.9 0 0 3905846.4 15276689.3 6317410.9 6506347.8 19346379.3 6871644.8 12116085.3 4814349.8 11324873.3 7356273.4 10541367.5 2964754.6 12430732 843270.2 4359669.2 4858896.5 1130834.5 9143851.3 3941704.9 3248906.6 0 0 7071514.4 5477701.5 3747859 6399021.9 6653988.2 4397300.7 8145524.7 4087483.1 11481086.1 4260705.6 5521884.3 7535029.1 3927901.4 8650545.4 12435045.9 6429609.6 5011948.3 14899612.7 11513969.6 4633418.8 3513379.8 0 1269986.8 0 38828.9 0 3382895 12192698 2986386.9 5378609.1 3799210.9 2495887.8 18998555.2 10925192.2 10411579.7 4432190 4399436.4 6368295.5 12069807.4 3193343.4 8406791.9 6045117.8 6026039.1 9874371.3 8732016.9 5878996 12514677.1 3317126.4 7864662.5 5537946.1 11836770.9 4676480.6 3500162 2120742.2 6907924.6 7202682.8 7819351.5 4198312.5 6150088.4 9049786.3 3999216.8 0 6683778.5 2351003.5 8461595.1 6784232.8 5191342.2 8170995.6 9420309.3 16978311.9 5963134.8 0 0 7393555.8 16116267.8 3790703.8 11739990.8 7974062 8455915.5 18974548.9 11483878.3 7648971.8 5610981.8 11244663.1 12809333.2 9599867.9 16359780.6 8009268.1 14609538.4 11135069.5 4192037 4717062.3 5434909.7 12894467.6 3610486.7 3659583 7210357.4 6127787.8 3582820.8 4661789.9 4873398.4 3068191.4 4340138.3 1537046.8 4760946.4 4520813.6 3429688 6348690.1 5724138.9 3645621.8 5274993.7 5813349.8 5378702.7 11279734.6 5051430 3567585.7 3031175.6 5584216.1 8895498.9 9009378.9 3816081.2 2343619.6 505367.5 669545.1 3392504.3 5554921.6 6672748.7 19335453.4 5765236.5 5951318.8 12328195.4 5844616.8 4922799.8 9051636.7 3171986.3 8537261.8 8863847.3 6018317.7 4033051.6 11735038.3 6264457.3 5014681.1 5594273.7 3720655 7527041.2 10061758.3 0 0 6701122.5 2706105.1 11929248.9 4219390.5 6906371.7 7662683.4 3617625 5825945.9 6617094.4 6936319 0 7902258.2 4316186.7 3496275.1 4702870.5 13433798.2 7708316 21165197.2 4262791.1 3407870.7 3123538.8 0 7356824.2 309.9073_145.5 - - - - - 309.9073 145.5 4 309.9133_52.6 0 0 0 1128691.8 3180671.9 0 472031.4 0 0 1231918.8 1653524 925402.1 758875.4 0 0 766310.2 741319.5 0 1160622.8 1137395.7 0 1282871.8 1103354.9 720433.1 904219.4 0 0 0 1109942.3 914715.3 2892014 523061.4 525612 1005709 0 1035269.9 514984.6 1172240 1026095.7 890355.5 774706.6 4474945.3 0 0 1169112.9 1154887.4 0 852471.9 0 0 0 0 1461276.6 0 2807922.8 0 1209239.9 951541.8 1459506.6 0 207253.3 3399872.1 1031034.4 1091633.4 2088056.3 1159834.3 485158.9 1198290.6 874984.4 1509484.7 2035509.9 0 686067.4 1680121.2 0 0 0 1458768.7 1162091.7 0 1262728.9 622422.1 1108605.5 740260 0 0 1031643.3 0 0 0 0 0 716073.3 0 214251.1 409416.7 872024.2 1912633.4 0 0 3796873.4 0 0 0 0 0 835518.1 910389.5 670288.1 981565.1 800987.4 1154439.7 1038074.9 0 582575.1 713737.5 820833.8 0 1566338.3 0 722550.9 943214.7 901504.7 0 1065256.6 0 728604.9 936344.5 0 994996 0 927248.7 933337.5 898852.7 677562.2 0 725319.9 0 0 0 889848.1 0 995766.9 852131.9 0 3153830.7 1435548.1 0 3998458.1 0 0 0 0 0 1155542.3 0 0 680063.5 0 0 0 0 0 0 713674.9 0 0 0 800210.6 0 849178.3 1092907.5 0 999910.9 0 1101902.1 0 574451.7 860088.4 0 1584309.2 1148560.8 0 1253502.5 829422.4 615666.8 914014.6 0 4055114.9 1600978.9 0 3580362.4 1396217.9 700629.1 686400.3 785555.8 0 1407631.6 1204814.5 0 0 0 1082651.6 0 2692018.4 1289251.4 0 382939 900025.9 523949.4 0 881018.8 0 444687.2 1296672.3 790566.9 0 0 0 1139765.7 1306592.9 110443.8 1407008.5 0 581166.7 0 1004732.9 0 1668313.4 1372144.4 0 0 0 826060.5 0 0 0 1195832.2 0 656129.8 0 3497175 0 0 1575043.3 0 0 309.9133_52.6 - - - - - 309.9133 52.6 4 309.9314_52.4 0 0 2479778 0 0 2069146.3 788009.2 1332286.2 1226037.8 0 0 0 1206831.9 3285608.9 464875.7 0 607962.5 3855684.1 0 0 1108452.7 3257795 0 0 0 2425889 2229270.1 0 0 0 1692524.5 4039422.6 4113659 0 1926474.6 0 1505733.5 0 1118170 0 0 0 6079939.7 1348246.8 0 0 0 1499432.9 0 1352715.8 2314512.7 1305895.5 2159621.1 2122965.9 0 0 0 0 0 1775586.4 0 0 0 0 0 0 3995128.1 0 0 1863750.6 0 1963280.6 0 0 0 1723625 0 0 1107730.5 0 0 0 0 0 1595672.3 926501.1 0 0 1526499.3 0 0 0 0 0 0 0 1361538 1776412.2 2126007.7 2076689.1 1443890.2 0 0 0 0 0 952465.5 0 0 0 3213267.6 0 0 0 0 0 0 0 0 0 0 1208676.7 0 0 0 1073708.2 0 0 0 0 0 0 0 6823170.6 0 0 0 0 0 0 0 0 0 0 0 1336753.3 5758614.9 0 0 0 1306350.1 0 0 0 0 0 0 0 0 0 0 1079034.9 0 0 1254472.5 0 4760908.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1210273.6 0 0 0 0 0 0 0 928291.2 0 0 1508325.9 0 0 0 0 1436019.5 1360814.1 1169056.8 0 0 0 0 0 0 2398741.5 0 0 0 4587007.2 0 1975265.2 0 0 6213577.3 0 0 0 0 823485.6 6037299.5 1448761.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4014418.5 5119838.7 0 0 0 1323638.9 0 309.9314_52.4 - - - - - 309.9314 52.4 4 309.9394_53.6 3031690 2611224.8 4527121.1 2508389.9 8254462.8 8818433.7 2979499.2 5692196.3 2799055.5 8538269.5 0 3175963.7 2711099 8264652.9 2719467.7 2887091.1 3682667.6 7060174.4 5190153.7 4191094.6 2893338.5 9347386.2 4509650.1 4928701.1 2968374.6 3868937.2 5028317.8 1266196.4 9100591.7 4472346.8 2271206.6 3662874 1642183.9 1790804.7 7948910.8 1535093.1 2379053.8 9159522 4910602.2 7748103.9 1233796.9 6044554.4 2665394.3 3160940.8 9698145.6 9020937.8 6805129.8 7493104.5 3558638.1 3307157.3 0 0 4834243.7 3234066.5 2180318.6 4370529.5 7121936.7 7579387.2 3498215.5 3663621.8 7889811.5 4020404.3 4202074.8 1587531.7 7065715.8 4118874.4 6767729 1673091.5 1354662.4 4912848.6 3552413.4 7899585.9 3562036.9 8401753.5 2660323.9 0 0 6153671 2457380.2 4641461.3 5182449.2 4463939.4 13712654.4 6085252.7 7285184 7533668.5 9306239.8 3014764.7 5817463.3 1456029.3 4904082.7 3476404.3 515334.5 2246730.4 7422042.9 3084005.8 5099443.2 3123826.6 0 0 8311065.7 3418366.5 3985805.4 2047147.6 4667750 1835350.9 7346426.9 6773741.2 3036506.1 12187244 2046433.9 4027129.9 11431500.7 2546637.2 2085197.2 3295587.9 3170746.4 2521215 7371475.2 6237494.8 1729778.6 8369606.8 4173201.7 3804504.6 5453743 7985464.6 2492084 8465181.3 1591680.7 6027951.3 2467011.8 4189961.5 5120321.4 4628654.2 4749858.3 1311977.7 3275286 0 5832311.2 0 5218148.2 8350996.3 4457654.7 3076877.7 0 5423002 5739725.2 0 0 0 1959152.9 0 3880462.6 2394343.2 2108618.2 3872761.5 6526301.3 5837633.2 2333734.3 3533384.4 6770096.9 3005439.8 3480044.6 2744318.6 3414931.1 2565490.8 2732351.2 4035328.4 6672245.6 3227101.6 2834346.6 3711597.6 2470316.7 0 0 2859914.2 2295989.3 1867561 10326495.4 9536782.8 5592260 9344986.3 3717982 2684185.4 5041067 8188750.3 2986523.9 4006944.1 0 2377022.1 9286700.9 5568436.3 9534304.9 9205000.3 5530512.7 5102221.1 0 0 0 0 2799540.7 0 9731898.7 0 1627859.8 8129608.5 3272689.4 4457209 6112894.3 3414639.1 4710188.6 5611205.7 10730982.5 5788682.7 5360437.5 8105100.2 9061926.6 2088844.3 1804590.5 10279265.9 2007071.8 5196179.3 1852178.8 0 3901660.6 5962769.9 2164288.1 2129769.7 4682992.4 2657199.1 3851352.6 2106575 1463715.6 4818809.8 0 5725763.3 5073364.4 7113970.1 1272734.9 8124758.7 5149021.7 3869230.6 2973533.8 6086539.6 3673751.1 0 1751263.9 309.9394_53.6 - - - - - 309.9394 53.6 4 309.9882_19.7 57004.6 190567.8 222765.3 209710.5 219785.1 3360203.3 1630784.9 279200 152247.9 0 1981073.6 126626.9 0 284112.9 937912.2 1638891.6 1157332.1 254858.7 246712.7 260169.4 203578.5 255237.6 380886 279273.5 255528.1 117466.8 465076.9 139931.3 0 35355.6 296417.7 331304.9 1736638.8 2057374.3 2529267.1 86879.5 832534.8 199534.4 254367.3 18722 1872014.2 0 1098335.1 32464.5 1258635.6 44826.2 46577.9 0 28096.5 388323.5 0 0 0 1192398.6 760583.6 1292022 230061.7 211218.1 1378780.4 0 243672.5 145952.5 246225 13999.9 225486.1 198228.9 174918.6 219124.6 2269566 205639.3 217763.3 1872322.4 216495.2 188462.9 184093 403787.1 3498699.9 225306.7 1424421.6 275967.7 251384.7 129925 2065962.5 228097.5 257492.2 130060.1 217097.1 98930.2 162420.9 2286671.5 90194.2 0 256470.5 193884.1 251793 280996 740739.8 201896.6 148458.8 282384.7 0 450526.6 335266.8 363249 0 449501.2 409926.5 391914.6 1918729.4 0 202015 224627.5 0 295514.4 304059.5 290207.4 227209.9 266578.7 361950.8 275352.6 350384.6 380129.5 0 333747 323993.5 1597996.4 528938 395993.3 203809.3 4646465.2 317497.7 270185.3 357919.6 370341.5 363680.7 298720.8 349283.9 505572.5 0 2458422.8 372249.9 372870.1 313770.9 256232 388168.8 394268.9 373925.6 0 0 784115.9 485662.5 388149.1 454644.3 487558.9 289644 441423.7 425811.5 412084.3 432060.9 378923.7 408145.2 300504.4 413003.6 1472317.6 368589.1 302372.8 414164.7 239599.6 353039.9 348237.9 337340.2 246651.1 208664.1 238161 0 0 348937.1 313886.3 342833.3 1417583.4 319934.9 0 261021.1 338802.3 0 0 0 0 0 351603.2 0 2315004.6 366686.2 4808517.1 378725.2 281238.9 289706.9 0 341735.5 270631.5 245405.6 227975.2 0 201161.3 190190.2 274890.2 264295 219680.1 183885.1 3273981.8 208697.2 966284.7 778216.9 175465.9 268766.4 105806.9 262572.7 173483 1449826 0 2764667.3 272520.5 247153.6 0 949212.5 3000242.4 289048.1 210154 0 841452.6 318178.4 289808.2 299253.1 288892.4 1766962.1 217396.3 0 302127 1316493.5 0 196094.7 289702.5 0 302400 260176.2 310391.2 423359.7 309.9882_19.7 - - - - - 309.9882 19.7 4 309.9945_106.4 0 0 0 0 0 0 732834.7 0 0 0 398420.6 607562.7 0 835449.1 522878 525633 0 0 0 1344292.6 0 0 1415066.8 755931 0 0 0 597522.3 0 573473.6 864942.7 692704.3 1215608.5 918988.8 0 949731.7 0 0 707589.1 0 0 0 0 0 0 1414104.8 0 0 0 0 0 0 0 0 515009.6 0 403184.2 0 1100169.5 293173.4 0 639466.1 1164643.5 1174590.2 0 0 0 1215287.3 0 0 0 0 0 0 0 0 0 286867.5 0 0 0 832160.3 0 0 0 0 0 637380.6 0 1121656.2 1407166.7 0 0 851811.2 0 731164.7 0 0 0 0 0 0 0 1436002.9 0 0 0 0 973034.3 0 1289980 1363851.9 0 1244466.6 526251.9 781926.9 1331843.8 898291.1 0 0 1218997.1 0 0 0 0 0 461379.4 477519.8 1218747 225181.1 823655.2 727879.2 0 698794.3 0 1273009.8 963066.5 0 0 0 1026996.6 0 451710.1 690782.2 0 0 0 0 0 0 947871.8 952226.7 1051036.1 1347633.5 585458.2 1493160.1 0 1208062 383098.6 0 759777 0 1286790.2 0 890145.8 885857.2 0 0 284529 1359891.2 1137952.7 631460.5 787108.7 0 0 0 0 851630.6 0 0 0 0 262553.7 0 0 0 760751.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1096525.4 600470.1 0 1695887.2 1160764.2 1192107.5 0 0 919592.8 0 751366.4 0 879697.8 0 1303435.8 739541.2 0 0 0 0 0 0 0 1171359.7 734974.6 957704.3 1003304.9 540119.9 0 582589.1 310490.7 0 0 0 1303488.4 659352.2 0 1006965.7 1155895.6 0 0 0 0 513702.4 309.9945_106.4 C11009;C11266;C17169 Chlorbromuron;8-Bromoadenosine;Eudistomin N M+NH4;M+H-2H2O;M+ACN+Na Multiple NA;NA;NA 309.9945 106.4 4;4;4 310.0252_66.2 0 0 0 0 0 0 0 0 5808095.3 0 6311525.9 0 0 0 0 598462.3 0 10214274.7 0 3151110.6 4998531.9 0 0 0 0 0 0 2148391.1 0 6570250.8 0 0 0 6147336.5 0 0 0 0 0 0 3499751.5 0 0 3977984 0 0 0 0 0 0 0 0 2557285 0 0 2139202.6 0 0 0 2874874.1 0 3776287.3 2607652.7 0 0 3020436.1 0 2023979.4 0 0 3202472.8 1899960.8 0 0 0 0 0 0 0 0 11009541.8 0 0 0 0 0 15125291.1 0 3198697 0 0 0 0 1396472.7 0 0 8372253.9 0 0 0 8466294.1 0 2754668.4 4158707.3 0 0 0 3385114.8 0 0 5003565.4 0 0 9378292 0 0 8105522.9 0 0 0 0 0 0 0 0 0 1979338.1 0 0 0 0 17781158.3 3564557.8 0 0 4778029.1 0 0 0 0 0 0 0 1888020.6 0 0 0 0 963723.2 6004760.3 0 0 0 0 0 0 0 0 0 0 0 0 0 2994994.4 0 0 0 13275092.3 2012435 0 1909193.9 3160591.2 0 0 0 9452697.1 0 8873532 0 0 2345008.4 0 12494458 9848724.3 0 0 3275325.4 0 0 0 0 0 335356.8 0 4631402.4 0 0 0 0 0 0 0 0 5923392.7 0 0 0 0 2112350.1 0 0 0 0 0 4906678.5 0 0 0 0 0 0 0 5391380.5 0 2990302.6 0 0 2018639 0 1806070.4 0 1841960.2 13226656.4 2769298.4 0 0 0 0 0 0 0 12621988.3 0 4381112.2 0 5593165.1 16401197.8 310.0252_66.2 C18644 Azinphos-ethyl M+H-2H2O Unique NA 310.0252 66.2 4 310.0359_70.4 0 0 0 0 0 1131654.6 551312.4 1354812.6 122308.3 0 0 0 0 0 467578.3 0 0 0 0 0 0 0 0 0 0 0 0 1275769.7 0 0 0 1293971.7 0 0 0 0 0 0 0 0 0 0 1115102.5 0 0 686092 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 722891.5 520814.2 0 0 0 0 0 917774.3 0 0 0 0 0 0 0 0 0 0 0 0 0 481526.5 0 1295445.9 409319.3 0 1741437.2 775716.9 0 0 4931749.2 0 0 0 0 0 0 0 0 0 0 0 0 665301.7 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 1503116.5 0 1427614.6 0 0 0 1159545.7 0 0 546757.7 0 0 0 570318.2 0 0 0 0 0 1150745.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272119.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368429 0 0 184404.4 497473.1 0 0 0 0 0 0 0 1129334.6 0 0 314841.2 0 1615587.2 0 0 0 0 0 0 0 349555.3 317945.1 0 3218185.3 349346 0 0 0 260485.3 489332 0 0 0 2843958.4 1560324.8 0 0 0 0 310.0359_70.4 C00942;C06194;C06862;C07025 35-Cyclic GMP;Guanosine 35-cyclic monophosphate;Guanosine 35-cyclic phosphate;Cyclic GMP;cGMP;23-Cyclic GMP;Busulfan;3-Keto-3-deoxy-AMP M+H-2H2O;M+H-2H2O;M+ACN+Na;M+H-2H2O Multiple InChIKey=ZOOGRGPOEVQQDX-UUOKFMHZSA-N;UASRYODFRYWBRC-UUOKFMHZSA-N;InChIKey=COVZYZSDYWQREU-UHFFFAOYSA-N;NA 310.0359 70.4 4;4;4;4 310.1127_81.1 3785892 4566324.3 2794755.5 0 0 0 0 1447667.2 2900866.1 4280340.1 2754304.4 2418574.2 2497489.9 1495443.3 1848753.4 2822362.9 1006581.2 2436199.3 448682.7 3576526.7 2181690.6 2190842.5 2782519.9 1454131.5 3180914 0 0 4650284.8 2778787.4 3863860.2 2848042.6 2878166.7 887810.8 1415875.6 0 1884373.3 361748.9 2628023.5 2235603.8 2578952.3 1211268.8 1544012.1 2708055.3 3012419.3 3313226.8 3839650 3379265.7 2315178.2 1277162 1914650.1 0 3546088.2 0 3995439.8 1804444.2 0 1100871.6 0 2373682 2492114.1 3369121.6 6815596.5 3664355.3 1634570.5 3711875.7 2568813.7 2330543.6 2332897.7 2924420.8 3931227.7 2542824.4 3090125.9 2034817.2 1274625.2 0 0 2595356.1 1436396.3 1822064.7 1531242 4126510.4 2534687.9 3935506 1618024.6 2046880.9 2751842.6 2002369.1 2724242.4 2359990.7 1908625.7 2225544.5 0 1836970.2 1115739.2 1871112.9 2008099.9 2782502.6 2795007.9 0 3589281 3857142.1 0 4345424.9 1037061.7 1788132.3 1866902.7 3049312.4 1566406.9 3248011 2812601.7 2875567 3599734.2 4581894.9 2616379.5 2272444.1 2572371.5 2381639.6 1775731.6 2921454.9 1728812.5 2090611.6 3100449 1845564.7 2491422.7 719668.2 2189513.1 1540177.8 2057882.4 1616724 2207260.2 1400086.2 2886814.9 1917263.7 2060512.1 1620154.2 5052468.6 1449973.5 0 1936341.8 2225074.2 2157464.6 1880926.3 2743797 1286794.7 2593731.6 3387269 3476217.4 0 5880743.8 4506037.7 0 467514.7 1044488.3 1272797.4 0 1380394.4 0 1782368.2 0 1889123.5 2898295.7 2568211.3 2019151.8 852429.7 2230155.6 2820922.5 1739070.4 2734617.3 1432177.2 2228517.7 1990130.2 2222694 2227048.9 4716135.3 1322564.7 0 2352355 3924766.4 3253064.6 3173674.7 0 2528720.6 2224661.9 1682187.5 2391152.3 1551839 3935968.5 1518742 3260133.9 2650618.4 1971245.4 2215241 2706836.8 3179101 3542333 1724563.7 0 0 4724246.2 3833986.4 2025823.2 0 2105815.6 2961486.9 3239940.2 2672930.1 0 653726.2 3621863 840292.9 4168929.4 3643749.7 5258764.4 2029591.8 0 3076480 2210635.2 3375007.9 1869266.6 2652016.9 1875396.6 4034396.5 4087033.3 0 1142629.7 2827312.8 2338283.7 3481989.9 2737771.6 2226192.4 3694690.7 2125234.2 1018109 2257800.4 85907 1863131.5 1899301.8 2193534.4 0 1882315.4 1762936.5 2364307.3 1117784.8 2529981.7 2980352.1 2919975.8 1932281.8 310.1127_81.1 C00270;C00270;C00270;C00270 O-Acetylneuraminic acid;O-Acetylated sialic acid;N-Acetyl-alpha-neuraminate;alpha-Neu5Ac;N-Acetylneuraminate;N-Acetylneuraminic acid;5-Acetamido-35-dideoxy-D-glycero-D-galacto-2-nonulosonic acid;Neu5Ac;N-Acetyl-beta-neuraminate;beta-Neu5Ac M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA 310.1127 81.1 1;1;1;1 310.2013_32.8 55056469.6 35054967.1 64222650.5 45376929.1 62643490.9 65709430.6 118688995.7 44555227.9 173338353.2 134243231.8 101321663.3 88017150 48650691.1 57458353.5 129066818.4 57225909.8 52189272.6 85530539.5 87609623.4 138049350.6 140089952.3 97661483.1 52121794 81365824.5 116998614.1 52396493.1 74837564.2 85375457.4 137429916.2 61868801.5 61575518.7 66882204.1 256314179.5 87028447.6 109043257 155147264.9 109940112 124900697 34209681.3 80377231.1 129693969.7 101227657.6 117915754.4 104001352.1 229247735.5 205712827.8 81213901.9 48381191.5 64336412.2 47837613.9 67168596.2 44521192.8 43335712.5 75481810 38033866.3 94572897.2 87485236.5 91004401 98165246.7 145908338.4 166602524.3 59370355.7 104393443.8 22312585.8 181245165.9 220199135.9 112592169.9 136994565.4 147560413.9 208254040.8 57821712.9 105380738.2 109459183.4 44893939 89784468.1 66651443 51665553.7 133690522.8 57668227 43358855.5 108851465.6 41665907.4 141376220.1 33891890.1 79427210.8 124166456.7 80605652.4 76505085.5 155744153.7 121628154.9 92135799.9 134076044.9 77659170.6 64656174.4 41292096.6 79060059.9 147665272.2 53765947.4 58700719.9 77049521.3 53097367.9 57486724.7 59613709.4 99002050.1 157104937.6 153372234.7 119125055.1 45337865.7 76030607.4 135643187 116097842.3 79250948.2 152661688 66350121.8 93935262.3 73571485.6 101823853.6 122678910.4 76174421.1 128055851.3 47241868.1 178171772.9 71536117.1 69852905.9 116764962.2 113069716.7 79113187.5 50489998.6 69489159.6 133145966.1 27840888.2 285335278.8 178509335.6 88327368.1 36423955.3 197264080.2 62516528.4 62286872.9 119588320.8 130374910.5 137451084.4 83157756.3 39908029.3 101117375.3 185303503.2 108647981.3 80850505.2 55564108.9 75030702.4 81848550.7 78643744.6 54665304.6 67071343.5 39044873.6 246658286.8 60870408.6 42134032.9 95662364.1 45704789.7 85160317.7 55484994.3 97091439.4 74118808.7 41592682.9 91454512.4 217549904.7 204076574.6 187926732.6 64361785.3 96002503.1 73453852.3 60501323.2 89887926.2 85655731.1 71354053.9 47406759 89440404.8 94392002 97812862.6 134622139.6 79009066.8 133654626.3 153616965.6 42639562.5 151137153.7 61712995.9 151158713.8 65745060.3 90008566.6 45428037.3 57926661.7 46866713.2 212141005.4 152222962.7 116468323.9 101890742.7 95046802.7 94992411.6 90689638.3 72397149 62425135.4 59649009.4 78467840.7 63028288.4 173491254 100783395.4 96895395.1 82364119.8 125737245.5 127905651.6 188840016.6 167328973.8 135738290.3 92930467.4 179524443.2 102642448.8 186577158.8 145490555.6 40997711.2 178649739 69563838.4 146036415.1 52338106.7 56317878.3 104418517.5 74554703.8 32302287.2 177758914.3 63059810 49771981 150443269.7 53493074.3 55133999.4 35967332 62481501.3 94535035.4 185071679.4 88824167.4 185069745.7 75840714.6 49259905.8 93291471.6 72677857.3 59662748.5 38006837 61011036.3 47847983.2 310.2013_32.8 C07915 Metipranolol M+H Unique InChIKey=BQIPXWYNLPYNHW-UHFFFAOYSA-N 310.2013 32.8 2 310.2224_20.9 2268355.7 47871660.3 54498805.5 60609342.7 62359747.9 96856028.7 0 0 36513207.2 55663178.1 0 26968241 14423339.1 19823826.4 0 32927990.2 13585859.9 31111962.7 0 0 0 80779774.9 70364945.5 1359090 29047631.2 62407328.5 83675936.6 26484171 0 1366945.6 20656287.5 22468078.2 0 73203774.7 0 0 1375829.8 0 26126265 18973695.8 0 38361457.7 1336105.6 32572617.8 0 0 1428306.6 1446585.6 45826339.7 61965870.8 0 76041893.2 33328933.3 58346699 0 0 11341265.1 0 105760678.1 0 0 0 0 56750914.5 0 0 11401674 0 11338330.7 0 11386785.4 11515197.1 11645246.7 11485604.4 0 43439284.9 51250275 0 11415967.5 11404387.3 0 39486852.1 0 0 11385922.2 0 37181054.9 11321916.1 0 11306775.3 37478011.9 0 0 31882991.9 11454148.4 11412704.8 11456639.3 46087989.9 87275120.4 0 61724671.8 39716200.8 0 0 0 0 0 28430556.7 51592138 0 0 0 0 24819061.1 44140394.2 0 51258816.9 0 0 0 38712691.9 0 28950820.6 30286843.9 0 0 0 18082224.2 0 0 41455658.9 0 0 0 25159627 56175882.1 76412246.6 0 0 0 60692494.9 0 31102265.8 23712841.2 0 0 0 56083552.1 108251609.9 67084866.1 81593933.7 43362239.6 96952610.3 38116518.2 0 61537450.6 43442424.3 0 49591692.8 40342134 58712860 0 25747795.5 35881672.4 40272770.6 0 105347801.4 0 19255499.1 0 20772675.6 24034972.3 24050514.3 51412382 59736884.5 16826885.5 0 20755151.5 54490146.4 0 0 0 18925729 6859821.8 0 51114015.9 0 0 0 45512220.4 59489763.6 20892215 0 0 44966626.9 35626550.1 0 0 0 32425425.7 42859642.8 66019621.9 0 73948970.1 3025295.2 0 90597804.1 0 36370324.3 0 0 0 111949447.1 0 0 0 0 0 16163362.1 0 22531856.1 0 52927405.9 71877066.9 3174160.1 41471021.7 18720047 0 0 36924397.7 0 41177358.4 0 27028277.6 49086632.8 0 0 3050345.1 0 0 3030771.2 38484095.7 3138421.1 51924835.4 65071938.5 29005139.9 10870256.5 310.2224_20.9 - - - - - 310.2224 20.9 4 310.3105_23.9 46838883.2 93795865.7 32532738.1 35252483.4 69455436 46521491.6 0 0 0 0 0 34510279.7 0 481964688.7 0 0 18764403.3 70904171.2 4990169.8 0 17427712.2 64206.1 37516593.6 70810254.3 0 10510134.2 0 0 6823749.1 28466888.6 0 0 0 80024873 19476526.7 5009559.4 3374481.3 213284707.3 4304024 0 324717336.1 0 0 0 0 371312.9 0 267353113.4 0 0 15307097 7249747 0 0 3376654.7 7374545.2 191868175 14419914 586087743.1 0 0 3905952.5 2063861.3 8744801.9 0 0 5405740.4 3152547.1 58765745.6 23036377.2 0 3853336.1 0 0 0 0 58571466.3 2379171.1 123576601.2 85405043.8 473493094.8 58329701.4 62621994.7 15555597.8 0 0 0 0 0 0 26244463.6 0 407659.1 31566581.5 0 0 43811845.7 0 0 22067822.2 47839003.1 12013963 10867225.3 13744538.6 24943526.7 10878075.8 0 77789961.9 25505387 10841365.1 11731351.8 13209664.1 11481640.7 0 10879046.5 12057529.1 17429741.6 11366408.3 15313415 11094273.7 12704872 0 0 24586037.7 13404098.2 11496239.9 11236654.6 11277785.4 10860721 10966710.5 11824992.1 13814182.4 19560554.5 11079153.8 30588203.2 20764506.1 21491509.5 10907094.7 14374958 0 10913706.7 11776376.6 11035328 12080312.5 13579415.1 11286343.7 570591923.9 563609379.5 17980510.2 8408922.7 195214674.3 244337440.4 39436791.4 125223931.4 0 15481683 0 0 15757124.4 0 0 0 3472794.2 27825372.2 143282.1 0 0 0 35246875.4 0 24102335.1 3092228.2 0 0 0 18971962.7 32106357.4 7575468.3 0 480059138.9 0 0 0 0 0 0 0 0 8540636.5 0 0 14604538.5 0 0 0 0 435071035.6 334150172.3 14264606 26394392.1 0 0 0 20480615.3 212609119.5 0 0 0 2098412.5 38163120.8 430909947.7 0 0 45026991.4 0 0 0 0 0 3445219.8 0 0 419686613.4 409602326.2 0 0 0 0 0 43579284.3 0 0 222440245.4 0 0 0 0 0 0 0 18266328.2 116862168.3 10034653.9 108947640.4 109015643 16225284.5 7097614.9 310.3105_23.9 C01838 Octadecanal M+ACN+H Unique InChIKey=FWWQKRXKHIRPJY-UHFFFAOYSA-N 310.3105 23.9 4 310.7595_191.9 0 0 0 0 0 1198052.5 1086131.6 771336.3 878360.5 800576.6 754169.7 249577.6 953722.8 1217976 745515.6 348683.3 522537.2 908097.8 1072301.8 256965.4 885944.2 0 1015850.1 787611.2 1070267.8 0 0 1035420 0 1169562 467742.7 954757.9 1437289.8 848793.6 855531.4 698900.1 1070073.9 643206.2 1115804.4 536011.2 968847.3 848350.1 820126.3 854097.1 654683.9 951715.2 0 984802.3 0 0 0 0 0 0 0 904046.8 695302.5 0 966165.7 430000.7 548325.2 938120 688607.2 715583.8 0 792549.3 629899.8 0 0 506970.1 1357475.7 993754.8 0 0 0 0 0 875742.4 0 675682.3 642767.1 0 1008099.7 794722.2 1010683.1 760388.6 607841 666858.6 878381.8 1261579 1067646.8 911662.8 839038.2 1044248.9 881640 837727.7 379680.9 0 0 0 0 0 0 1104049.4 602745 617862.4 684755.3 0 1370865.4 824269.4 941802.3 821136 0 664931 994439.6 853419.1 709834.9 1213178.6 986577.7 743235.8 984189.5 905668.7 1173976.4 0 790987.4 934574.5 693889.4 735185.6 1321181.2 0 309526.1 1056677.5 890395.5 713213.4 459180.9 188864.9 639694.8 0 699428.4 716943.2 831489 643110.7 734025.9 638689.6 776802.1 1231291.7 0 0 0 0 0 0 594283.4 1439551.2 746978.2 1501081 1396387 612057.7 508941.2 705281.8 971318.4 612808.2 1306254.6 1112427 1067957.3 286286.8 799471.8 715014.1 1034736.4 925422.2 737899.5 809407.9 944931.7 0 0 1054508.5 887761.8 786205.2 981971.3 799691.7 743337.5 0 941791.1 1094226 582707.6 1182538.7 0 690466.6 740625 698635.1 0 686941.3 0 0 866141.3 940893.5 0 0 0 0 0 0 873320.3 1083302.7 756303.2 0 450399.5 0 0 0 556829.3 1045492.9 804611.3 522568.1 441970.1 0 569681 0 592961.4 0 0 539257.6 0 0 0 0 1071896 973111.1 793059.1 0 1006675.3 828975.7 1209330.3 1209740.1 0 538613 1169538.7 506560 908430.2 1101306.5 987458.4 1100998.1 973559.7 0 0 0 806469.1 310.7595_191.9 C07554 Pipecuronium M+H+NH4 Unique InChIKey=OWWLUIWOFHMHOQ-XGHATYIMSA-N 310.7595 191.9 4 310.8623_101.7 0 0 0 0 595656.6 967691.6 0 0 0 0 0 0 1697098.4 0 605158.4 988994.4 0 863396.3 0 0 1625185.7 587524.5 748408.4 536159.7 543100.1 0 0 0 0 808054.8 756102.1 637547 621230.7 392371.6 1265158 527623.5 512918 892106.6 477203.1 587867.7 1114118.1 742601.6 728636.2 677420.9 2033901.6 0 0 0 0 0 0 0 0 0 0 880769.2 0 0 616867.9 1805416.1 679920.7 0 1327179.8 0 0 0 1091852.8 1453020.2 1902072.5 0 1769730.7 0 604065.9 0 0 0 0 0 0 0 0 0 0 609102.8 578840.7 461915.8 0 646430.5 611959.6 821274.2 757197.7 664203.9 0 726312.7 0 0 0 0 0 0 0 0 0 0 803941.9 0 0 0 711434.2 0 517928.8 1196204.7 0 724164.2 626801.5 0 609210.8 1129423.5 363269.7 0 830654.8 958045.7 832152.4 0 722789.3 1083886.7 1203456.9 513535.6 1643099.5 0 484940 773922.1 496417.2 0 452200.7 1159255.9 599796.1 0 952876.1 978065.6 692677.8 0 0 841751.6 510773.1 1086590.4 0 0 0 0 0 0 993567.3 349543.6 1314471.5 1688051.5 737779.2 386809.2 700295.7 1271761.5 837392.3 638779.7 1069763.6 581587.6 1044795.7 970985.3 1016690.9 1084274.7 172901.7 1239445.1 1150309.7 579183.6 575011.2 0 0 685427.5 0 0 0 0 0 0 559095.6 0 453561.7 527800.4 0 955757.1 0 654405.3 0 0 0 1230677.4 1045309.7 0 0 0 0 0 0 0 673196.4 1280714.7 0 0 1107955.6 0 0 0 0 697435.6 539953.1 0 0 1205470.4 1239320.3 774767.3 0 0 584754.9 0 0 0 0 2497440.1 1060554.4 632227.4 629295.7 0 676573.9 0 0 550499.2 0 773900.3 799217.3 0 675821.9 855218.4 718633.4 1272903.4 806817.2 0 0 0 800208.8 310.8623_101.7 - - - - - 310.8623 101.7 4 310.9129_64.5 10722542.8 43493005.8 26100895.4 23673956.7 9486076.3 7487076.5 8996800.3 6115022.3 10327911 9175793.7 5774665.4 7272302.9 4357224.9 7425139.7 8702774.8 5913767.6 6325678.6 5899011.1 7853974 6837424.6 10820291.6 8360039.5 7460338.1 4862591.3 7505886.4 27680142.7 28131609.5 16267094.5 8836433.2 5167835.8 9349701.8 7900168.8 8897618.2 7189007.6 9046334.4 8222921.3 8321846.7 7505698.5 7371193.7 7300277.3 3054915 8122061.2 4958498 7629144.3 8308210.2 7497127.2 8616684.1 8153320.6 24129530.3 29410441.2 43592848.3 40521973.3 36026508.9 27278977 7529551.7 6999164.6 8183081.3 8417016.7 5474021.2 6725964.9 8134123.1 7135643.7 9206171.8 5058837.9 7148651.3 6364880.1 6952918.8 8436536.9 6142554.6 8962650.3 6688857.1 8290415.5 7334080.2 7023516.3 26957784.8 32357745.6 4635232.4 8213092.3 8029385.1 7426667.1 7198240 5754773 8471111.4 7000958.1 6278864.3 6593464.8 7444471.3 5975080.5 8307290.1 8916190.6 7593782.5 7779149.2 13749654.6 6046055.9 8763530.4 7742075.9 9089539 26512308.3 21773469.2 40537561.6 37443464.8 24421412.2 19631124.1 3741145.5 7664810 8168398.9 7847043.1 11631981.5 7373228 6543886.3 7034193.5 8270120.2 6588140.1 9596540.5 8433679.9 7247722.4 7418648.9 7737857.4 2834692.5 6602179.6 7925899.7 11621496.3 6593905.9 22145083.7 5255015.4 8196943.7 10649186 7956866.6 8846422.8 8908631.1 8475163.2 9606687.9 11986865.4 9887440.2 6729531.5 9135044.7 8376089 5842311.2 9614639.8 9299755.5 8663622.1 5731081.9 8050397.9 7135446.5 11549368.9 10468914.6 27428317.5 26878480.9 57520602.3 37931911.4 35969482.6 16408220.3 7181608.2 5665867.9 6944724.8 7765401.3 7138915 6749573.2 12597219.6 7090068.6 9152232.9 8083957.3 8006024.8 5053019.4 10395008.5 11783169 4591488.4 4404313.3 9763698.6 7826943 4957196.3 7358582.7 5326982.5 34903710 24469789.9 7493186.2 8519324 11277731.9 8922822.3 10207497.4 10956274.4 6940805.6 6605839.1 2329245.8 10077983.7 4160849 9121271.7 11955611.1 10457798.1 7848287.2 8724857.7 6012378.8 11154699.9 10137436.2 6366767 6828160.7 33154696.3 17409087.1 41123801.6 38968127.9 27239990.3 29831267 8328871.2 5264838.3 9256953.5 8621217.4 9309256.4 6375457.1 9033306.1 7640270.8 10318549.2 6158598.5 11146173.2 8581728.3 10404558.9 5458061.1 5487307.3 8889775 5473603.7 8758514.7 3368707.6 7587082.1 26487461.5 32442425.3 9447514.3 7427671.9 9272417.9 9869121.3 7095833.8 7359404.7 3321949.8 15180549.9 5078227 5395470.7 4907137.3 8151651.5 8968331.8 6382452.7 5450877.1 9212624.7 7339406.5 7149779.8 2854673.6 35337675.9 20599193.8 34889272.4 3978129.1 310.9129_64.5 - - - - - 310.9129 64.5 4 310.929_59 1345233.1 0 0 0 1682469.6 2204127.4 2898149.8 785764.6 3228197.1 995852.7 1820887.5 728692.4 1424213.7 3346435.8 1792477.4 1965575.2 2572408.9 1144947.6 1036582.7 2004891.5 1395968.5 1586008 1911850.7 1699275.6 3491796.1 0 0 813413.2 1102404.7 2695884.5 2017314.8 2955782.5 2463527 1659497.8 1070858.3 1758992.3 1109392.4 3066380.1 2647501.3 681176.6 1827444.5 3940206 1067300.7 2938720.1 684303.8 1844806.5 1434858.8 1606841.5 0 0 0 0 0 0 658651.8 2238987.9 749714.7 1092120.8 2283488.6 1527475.6 2545695.3 1413636.6 1405186.7 2316163.2 3073830.5 2272825.5 3229870.4 2014397.4 1798435.2 872541.4 518460.7 1345819.7 1721141.1 1240449.9 0 0 1698443.3 3138076.4 1631530.3 635977.8 1214515.9 1930715.6 2218424.7 1686622 4059105.6 1551979.7 3139205.7 756345.2 1218525.4 1517817.7 3108207.3 1493102 0 2926303.5 3207020.3 2194307.9 1459041.9 0 0 0 0 0 0 630814.1 1892522.3 2140276.2 2079203.1 1572965.7 927146.9 732560.1 2426543.5 1495697.2 2301911.2 1997464.8 2407641.3 741495.1 742682.8 1511609.5 2716300.2 1583024.5 3535944.6 804685.4 781165.9 0 2782450.9 2136449.8 0 2134467.6 1694899.1 1700888.5 1814900.6 1996661.3 1725526.5 1946326.7 0 680923 2270409.8 0 726261.3 2677491.1 4744590.7 1889385.5 2138459 1558925.6 2550201.8 2941082.7 0 0 0 0 0 0 1500527 2182612.4 0 0 1016091 1669437 1393453.1 2779094.1 2874662.2 1403128.6 878145.6 0 3115938.7 2848067.7 0 0 0 0 2226848.8 2687178.4 1369540.7 0 0 1115461.9 1776387.8 1276724.6 1335407.2 1792167.2 0 2513547.9 3611746.4 811531.7 1464872.6 2380026.3 4408757.9 1287517.2 1405705.8 2801206.2 0 2711028.4 748979.1 1372490.1 2198366.7 0 0 0 0 0 0 0 1293410.8 2391960.9 2485935.4 2551178.8 2594418.6 2337420.2 2217928.6 0 0 2475018.5 546238.3 0 0 2299651.5 2078995.7 1114691.1 1093173.7 0 2424151.7 0 0 0 1406972.2 470284.4 0 2229000.3 0 399839.1 1147303.8 0 0 1902336.3 0 0 2569181.6 2005683.2 0 3946877.9 2631855.9 1731470.2 674437.5 0 0 0 0 310.929_59 - - - - - 310.929 59 4 310.986_118 0 4808828.5 1573062.5 1557713.1 0 5059356 2847190.8 2658447.5 1783606.7 2663386.3 2362118.1 6175133.9 2338539.9 1637784 6510198.5 317218.5 0 0 3128055.1 0 1645129.8 3591709.2 2542745.7 2050679.6 1057517.7 2884339.2 4137881.1 0 6878760 8468222.6 1283479.5 3578674.1 3057314.6 3586741.2 4556938.1 1950681.2 2621693.5 1585136.1 2368854.4 0 3076227.6 0 3464601.3 0 6682830.2 0 4913501.5 2307230 4267911.1 1484771.9 1794850 0 0 4321751.8 1859017.1 4299441.3 2169935.6 3811632.7 0 3360234 5662823.8 0 3364971.9 1940049.8 2961861.8 2719280.5 2094882.5 0 4581315.8 2869781.4 2337982.6 2487051 2711424.4 1767178.8 7130356.8 4061220.9 1762895.1 2304266.9 1850189.2 2227702.1 2677376 2871252.3 2292381.7 2445068.4 2053443.5 2134622 2321006.6 2560775.5 1476610.6 0 4765062.7 1548949.7 1354682.5 2367032.5 1695045.8 2498615.1 2171118.5 6554695.6 6827025.1 10523459.6 8514552.2 7299199.1 6891422.3 2851616 2055859.8 2741911.3 2626683.8 1740896.1 1980525.8 0 1620029.5 1609259.3 1795447.4 1704180.8 0 6775143.7 3852792.2 3080176.3 2474522.9 1665232.6 2426704.2 0 0 4885968.6 1935660.9 1619942.5 5645046 0 2705008.3 0 0 2428338.9 3016205.2 5330449.6 0 0 3248588.3 2751021.9 0 0 3229725.2 3268006.4 1613176 1810851.6 0 2055662.8 0 0 0 0 0 0 0 0 0 5083888.2 1436926.7 2269195.4 2563193.5 0 1941172.8 0 3414060.7 0 2183445.2 0 0 0 0 3602687.3 2082890.8 3598994.4 8498574.9 0 0 2824174.8 1838935.8 2691711.4 4545669.2 1485070.2 0 2034785.7 2527419.3 0 0 0 0 2053737.4 4116086.3 0 0 3049402.9 0 0 0 0 0 0 0 5813954.8 0 0 0 0 3098930.8 0 0 0 0 2009220.5 1129621.6 3591757.5 0 3514564.3 1716811.1 1281797.5 2338674.8 2137931.9 2731290.4 3159687.8 2349041.8 3104081.5 9055018.3 6357019.8 2349090.7 2378596.9 3453124 1418613.1 2469546.3 0 1632556.5 0 2726405.2 2359905.6 5580301.2 3017538 1175477.2 3021538.6 2573970.6 2080531.2 2071682.4 6445049 1304069.4 5693491.3 5275987.4 3944548.4 1817238.7 310.986_118 C02375;C05618;C06601 4-Chlorocatechol;3-Chlorocatechol;Chlorohydroquinone;14-Dihydroxyl-2-chlorobenzene;Chloroquinol 2M+Na;2M+Na;2M+Na Multiple InChIKey=WWOBYPKUYODHDG-UHFFFAOYSA-N;NA;NA 310.986 118 4;4;4 311.0078_39.9 10742834.3 10140263.7 5270928.7 5295358.6 338306.5 1810109.9 1450716.5 0 0 0 2197007.3 3232963.6 2741787 4631915.2 576493.7 1130042 3053571.9 0 600907.1 980425.5 2738639.6 1664606.1 1488898.7 434642.7 2287931 2729258.6 1039154 0 852541.2 771000.8 2554008.3 0 975055.5 930174.4 0 972640.8 902616.1 1820813.3 1975682.1 347101.1 805982.3 684669.7 1207674.7 1176781.9 3715408.6 767209.4 778282.4 1992938.2 3258484.8 3212855.8 15629325.9 8757510.9 1768647.1 2805265.8 3734085.3 1468911.3 1344576.9 0 206474.5 4222358.3 20936.2 569568.5 3782811.1 1642921.7 2196919 241632.5 654176.1 2611117 1678065.6 989568.1 0 0 1303047.5 0 5830582.9 6403087.9 1905809 2710692.6 2044516.8 1297401.6 1521143.3 1253786.2 0 1795509 3615671.3 2766037.6 0 4586602.7 440683.3 296725.8 1925189.6 1177875.9 2260112.1 1441019.9 261258 0 0 7319692.7 5563682 13626439.1 13455204.7 5211289.6 4481226.6 594976.5 0 2079812.9 3116164.6 1363552 1354756.3 0 575004.4 600149.8 0 1442451.6 617562.8 599675.9 798508.4 0 2142211.5 4238376.3 604910.3 613220.8 1095418.1 2457951.4 1816752.1 1077971.5 569566.1 1647839.9 2788638.7 608101.9 1229615.7 2184243.7 604371.8 616601.5 618423.2 2424500.4 590743.9 2004179.9 1172824.7 1842853 2390503.7 0 0 2123219.6 6011440.1 0 4405263.6 1940516 15676974.1 12675186.8 6014224 3154990 0 0 0 408740.9 454562.5 425955.1 1552570.2 447857.7 891642.1 2811306.5 969240.7 1403749.1 1226727 476321.9 447706.8 2819393.5 1572966.5 388796.1 4399297.3 1231204.1 1666230.3 6099655 4413248.8 2191049.7 550630.1 2993170.3 428247.1 1546596.1 0 1715179.6 447453.6 853327.5 0 802088.5 0 3668006.7 431228.6 0 0 445346.8 459503 4295255.6 1705764.4 582999.7 1829322.9 4719271.9 14493104.8 11438063.7 3214712.2 4637419.2 0 0 1070174.5 0 2436563.8 491563.2 773764.9 2478606 566901.3 2270791.4 0 663448 3226934.8 2086857.7 66324 0 449384.8 52622.1 0 2155096.7 4184260.2 5479226.4 0 1436716.2 0 2194908.8 2773364 0 0 6062820 866723.3 50394.9 82237.9 1152908.9 1057775.3 5222.9 2820006.7 89684.6 898456.5 104913.7 0 3259645 3850328.3 10371520.9 11913870.7 311.0078_39.9 C10999 44-Methylene-bis-(2-chloroaniline);Methylenebis(chloroaniline);MOCA M+2Na-H Unique NA 311.0078 39.9 4 311.0201_69.9 0 0 0 0 2987428.1 0 0 0 0 0 323301.8 217494.1 0 0 0 0 0 959284.1 652255.4 0 649034 0 0 734644.1 0 1408604.3 866255.4 762057.1 0 521076.9 376906.5 0 844745.3 306796.5 1327642 805643 586805.5 0 0 401838.7 0 0 0 0 242316 0 394621.8 0 534762.7 0 10065222.2 11440433.5 0 671005 529610.3 807348 0 0 1012251 419007.8 426325.6 251871.5 447765.7 490257.2 567532.9 873116.4 317097.3 0 550133 650599.8 645490 0 0 0 0 0 433658.5 0 988711.8 2705166.6 1291378.4 194347.1 587717.5 215982.1 320007.9 0 462693.1 896251.4 287779.7 0 515620.8 930723.6 470394.1 335809.7 0 403506.3 0 0 4087680.9 2594958.8 0 0 0 579018.6 1125496.9 1949859.4 616472.4 640148.1 514598.4 0 547054.3 748711.6 482354.2 516474 1017635.2 0 756086.1 778387 579812.4 0 376169.6 1137881.3 0 1498654.9 496549 639757.9 848705.4 525920.1 799376.7 0 0 1007077.8 344416.8 538180.1 0 994012.3 446303.4 0 0 0 383051.9 0 0 0 4620992 766060.5 905708.6 950449.9 12644681.1 11148768.5 0 0 0 678392.3 0 0 0 356051.8 0 0 306354 0 1027215.2 0 408090.3 0 0 0 1612035 0 0 0 315395.1 0 0 1242664 786288.8 551674.5 1903269.9 0 0 1520243.9 0 0 648898.6 340576.3 0 349556.8 658227.6 273524 0 723658.5 460899.8 2804973.7 507828 578791.8 2637345.2 524280.9 0 1661421.7 1461924.6 5628041.8 0 0 864547.7 0 0 0 469097.8 1772908.7 847345.8 220182.2 0 0 782683.8 1033285.9 890130 2087833.8 0 582223.6 0 670519 1481666.6 1409479 0 490760.1 1478038.8 1067511.1 0 1288099.1 750214.6 0 0 0 0 35234.1 0 885693.3 1713048.6 0 0 0 0 1193037.1 924608 0 0 311.0201_69.9 C03149;C18244 N-Phosphotaurocyamine;Taurocyamine phosphate;N(omega)-Phosphotaurocyamine;24-Dichloro-3-oxoadipate M+ACN+Na;M+2ACN+H Multiple NA;NA 311.0201 69.9 4;4 311.0821_68 1159317.4 11657303.8 1973995.2 1938145.1 2263222.4 0 958646.1 963155.3 1058929 1603315.2 2360471.7 803781.2 829384 792699.1 1018041.2 766410.4 1126425 7698127.3 1884083.2 2141127.5 692613.8 606484.3 1251058.4 1969225.6 968435.1 2475196.9 1972801.3 7386641.3 776288.3 2804065.4 823700.3 1112617.5 4932703 880828.4 947597.1 4159463.4 1553763.6 764245.1 861554 930896.1 0 762739 0 738868.2 779156.7 1146459.6 921153.4 796436 2260349.1 2195555.3 6034936.3 3903764.2 3185733.2 601503.4 437213.4 1272351.5 262599.7 0 789166.3 2680015.8 747471.7 7627913.3 1573856.5 1174036.9 3089745.7 1719290.2 611267.4 1199798.5 2773157.5 1864414.1 6879421.3 1528679.9 638641.2 478810.7 1858621.9 3555963.5 0 873585.8 908307.5 839488.5 2117505.7 1188699.2 1589746.3 889763.9 1447658.7 0 1434259.7 890673.1 0 8225510.8 1217553.5 1448422.2 1491483.7 0 289308.9 320088.9 4016844.3 1715334.8 3073668 3440306.4 3815309.4 2912327 2842479.5 454201.3 1145520.1 0 2083547.6 5328860.2 0 2318693.6 1369845.5 1001263.8 969929.3 166263.5 5353417.4 106318.9 1166583.5 2862310.3 4610975.3 113172 647377.3 3033886.4 1130641.3 3403708.1 3255909.4 2371295.2 0 602320.5 2563965.2 1121446 75991 2067312.2 3251019.6 750142.9 0 1146167.9 634155.4 0 0 285406.4 1503482.8 0 324017.6 2655589.4 199249.9 1245813.4 4384459.7 4081608.3 4455314.1 0 1209355 1268293.2 0 449845.1 0 0 555708.3 1107543.6 898236.8 669949.2 0 0 400588.7 0 1513717.3 0 0 0 2971048.4 1467156 1306421.4 759473.6 1023150.6 2648947.3 1516398.7 1405042 2399340.7 1683335.2 0 1179388.1 2510128.7 617278.3 0 1479574.5 2311301.2 1683118.1 0 1146266.8 1325831.3 1263981.4 903047 1982875.5 1457157.6 9746570 614172.1 874776.5 2502649.4 2392170 10871724.1 2886267.8 2380063 1993263.1 2444852.4 0 1127122.2 2352335 1894211.3 1864751.2 0 1680950.5 0 0 1019400.8 0 1974198.6 1233429.1 500500 1796028.5 648565.8 0 2367859.3 0 1926719.2 1768051.6 0 1362701.1 812733.6 1744265.1 239283.4 3503231.7 792959.4 1203820.2 789604.4 0 0 0 0 1869039.7 1777418.7 0 758759.3 0 13554519.2 2252116.4 2420760.2 2596317.6 970594.8 311.0821_68 C07630 Sulfadoxine M+H Unique InChIKey=PJSFRIWCGOHTNF-UHFFFAOYSA-N 311.0821 68 3 311.124_70.8 0 0 0 0 0 0 0 0 0 0 0 0 0 2105635.2 1586137 0 0 293701.1 0 0 0 1464085.1 2657171 1039242.6 719874.8 452500.1 0 0 1862982.5 0 1693146.5 0 1423613.2 0 0 615475.9 0 0 0 1494790.6 0 0 0 0 0 0 0 2690096.7 0 0 0 0 0 0 0 0 0 0 0 788353.5 2245141.4 2883825.9 0 0 0 0 0 0 0 1363524.6 2246766.6 0 1368032 871185.7 0 0 0 0 0 0 0 1262749.9 0 0 0 808442.6 0 0 1765790.1 0 890087.5 0 0 0 0 410474.8 0 0 0 0 0 0 0 0 0 0 0 0 999073.2 0 0 0 0 1134753.1 1098628.6 3033617 0 610640.7 0 0 0 2107121.4 0 0 0 0 3121975.8 0 0 0 0 1853486.5 971726.9 0 0 0 2042276.2 0 0 1526495.3 0 464696.1 1421579.6 0 777620.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 867771.8 0 0 0 0 0 0 0 0 2525969.5 0 0 0 0 0 0 2035695.8 0 0 0 1482977.3 0 588852.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3388310.6 0 0 1519266.5 0 0 546455.2 0 0 0 0 0 0 908065.5 0 0 0 0 1910875.6 0 0 0 0 0 0 1396847 0 0 0 0 0 0 0 0 0 0 0 1109589.8 0 0 0 0 0 0 311.124_70.8 C01594;C06581;C07640;C09702;C09717;C09942;C10840;C11011;C11156;C11166;C12256;C13454;C19552;C19766;C19976 Linamarin;Phaseolunatin;2-Hydroxy-3-carboxy-6-oxo-7-methylocta-24-dienoate;Semustine;Methyl-CCNU;1-(2-Chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea;Mukaadial;Rugosal A;Rugosal;Karwinaphthol B;Zinniol;Metoxuron;Dosanex;Triadimefon;SDS;Sodium lauryl sulfate;Sodium dodecyl sulfate;()-27-Dideoxypancratistatin;Xanthoxic acid;Yellow AB;1-(2-Phenyldiazenyl)-2-naphthalenamine;5-Deoxy-5-fluoroadenosine;Valinopine M+ACN+Na;M+2ACN+H;M+ACN+Na;M+2Na-H;M+2Na-H;M+Na;M+2Na-H;M+2ACN+H;M+NH4;M+Na;M+NH4;M+2Na-H;M+ACN+Na;M+ACN+H;M+ACN+Na Multiple InChIKey=MJIHNNLFOKEZEW-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 311.124 70.8 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 311.1457_82.7 3294275.7 5288994.6 2059266.3 3273981 2948190 3372013.7 3796540.2 3282037.2 4448987.1 2679262.1 3699992.9 2904035.1 2235642.7 2300450.1 4791184.7 2265711.9 2142457.2 3657835.6 2339265.2 3360208 3029440.2 3465300.5 2983462.2 1973488.6 3165783 2295203.2 2208246.7 2207521.5 9434153.3 4955361.7 2444979.4 5049141.7 1714017.1 2022227.9 4379000.4 1558881 2220689.6 3679209.7 4919912.5 2780102.4 1468749.9 3276982.1 5322112.8 2850349.7 4896142.3 3477125.8 3697117.9 4045594.3 1547889.3 1217144.6 5534669.2 6583219 4680972.5 4521933.4 1996329.4 2456036.7 1862880.5 1806910.3 6040956.8 4419879.8 5163117.7 3381331.6 4005968.3 1944437.8 5995271.6 3074295 4776465 1183949.8 4210807 3574712.3 3473576 2760084.3 2395621.4 3312856.6 4142029.4 3746985.4 4686059.8 4749524.2 3320792.9 5009183.1 2168011 6029529.4 6340449.3 3276132.9 2280394.6 4639791.4 1798701.8 1894269.7 3741816.5 994162.1 4477726.8 453076.3 3257465.1 2695956.2 3474917 2152969.3 4010532.7 1184477.3 1324692.9 4884473.1 4947507.5 2252065.4 2211043.8 3497872.3 2980362.2 3519097.3 4088958.8 2304210.3 3540061.2 6106686.2 4444437 2763421.3 4666462.5 4702025.5 3523058 2531928.4 2451439.4 1936803 2142992.5 2934147.8 2442815.6 3661955.1 2545338.7 1998414.8 2987473.1 3149343.5 7101082.6 2356158.2 1731956 3163486.5 3289391.6 3137427.1 3187673.8 3040477.8 2752652.9 2752531.7 2506650.2 2831051.2 3440934.9 3179204.1 3182787.2 2377517.6 2463455 2028643.4 3364845.7 6634455.4 4703126.8 5014881 10510506.1 5106812.8 8205937.4 0 3193926.6 3354113.1 5141691.1 1683159.8 1859896.2 1214691 523543.4 4610174.5 3290965.4 3948327.7 3191400.1 1640084.3 2687090.7 5382552.5 4297984.6 4901800.7 3882509.9 3169410.4 2604409.5 2571497.7 2354711.5 5207362.7 16625.8 2185088 2674270.3 4427673.9 4004610.2 5157192.4 4179236.6 2309963.8 3637777.9 2494998.7 3227354.3 2632473.9 6611215.3 4105910.1 3162328.3 3683631.5 2938327.4 2709761.5 2906363 3715973.9 2728581 3488954.2 2716325.1 1399699.2 5223320.3 4574344 1708794.1 1949347.5 3367554.5 2761999.1 4064158.8 4355593.4 5771061.5 6088839 5612832 3906164.6 5090502.9 2961757.9 4622431.2 5440642.6 3023207.7 6053552.5 4786270 1782012.3 2640320.5 5335151.6 2494892 5617472.3 2738338 1545876.4 6345415.7 4924835.1 4057756.7 2115826.5 1830291.9 3389713.7 3430773.9 2983538.6 1585890.7 2475564.1 5689349.6 2230445.2 2125920.2 3837643.1 1834406.9 4673342 2679174.7 2743875.1 1351073.3 2407323 618492.4 2514364.4 1629560.5 311.1457_82.7 C16692 Mannopine M+H Unique NA 311.1457 82.7 3 311.2046_33.1 15924244.9 13288234.3 7946388.8 7054127.3 13692470.9 35430879.9 27660965.9 21618404.8 33147254.9 56229325.9 22468889.9 31942033.4 18618046.6 10580133.5 24373691.1 21349718.4 18837092.8 23431037.2 35034512.9 28231005.3 29020567.1 36926221.1 26346715.5 20300861.7 27074887.6 8226326.7 8583062.6 25206195.3 36993239.8 24437410.5 24408331.8 17070043.1 53782362.7 22520111.7 20500540.4 38316783.3 18465713.6 30371460 15040432.5 32862981.5 29145761 35067559.1 27918407.8 25549631.3 40825076.4 37414837.3 22683218.8 13772555.9 8118019.8 7978266.8 20466413.5 20344837.6 7572830.4 7521256.6 13753373.1 29725400.4 22328915.3 28450798.1 36976698 34123469.5 38604111 16739758.2 29217305.4 21419901.7 38403653.3 55627818.3 34920040.3 29080894.7 37588073.2 40531646.4 9067956.3 26173719.2 26881082.7 17812108.9 7972234.8 5526061.4 21646851.9 34103586.2 19427890 18532845.4 31971885.5 11717426 29649579 16542467.6 30684082 26823222.2 25521702.1 27302217.4 29244245.9 27410699.9 31740748 31229744 24845574.9 15285518.4 15330224.2 17282147.3 30012017.5 6025673.4 7538905.9 23650669.5 11095155.7 5664099.1 5679796.8 24852962 35721289.2 30468090 28077145.9 17287432.3 26649986.9 33580466.2 27721197.5 21670779.4 29683075.2 15062200.1 29898417.8 23605466.3 35765081.9 34580153 20378587.7 34570770 18004134.2 35816927.8 21278802.7 4629200.7 26852083.7 19555635.5 30833355.6 15756715.8 21872769 30512036.7 13767836.8 50801371 41847149.4 28419068.5 15142765.1 58332943.9 23153345.6 0 23035237.7 34481958 35943532.3 28033451.4 19013110.5 32241396.3 38729448.3 33951994 8788858.6 0 21684685.3 16798786.3 16565310.6 7774502.2 42919881.3 16472367 46235969.7 15462673.8 22582489.1 26482775.8 23018942 26183641.8 20541924.2 21719932.1 17429947.7 18967402 27439409.1 56631856.5 46920401.7 38642284.9 28332675.7 27686837.4 21727133.6 20050837.1 29222659.2 13751377.4 7421080.3 6363166.3 17234127.6 22204931.3 26368296.4 29226301.4 20583732.5 33898711.8 41010246.5 10488937.1 37387856.4 18743538.5 33356965.4 17975117.7 23871572.9 19270501.7 26973291.5 18117527.7 46105174.6 33914425.9 36639127.8 24376444.5 14760601 13239503.9 12734997.8 15511793.5 5277303.6 7403671 10598915.9 30771571.7 36399098.2 32123830.4 35477933.7 24934329.6 35164358.6 31881399 31863530 44418536.8 35224579 21514813.8 38252875 24237981.4 44470464.4 35030400.4 15710686 41268177.4 25218158.2 31004294.8 6478701.1 9057722.3 25815565.6 28060174.8 8395723.8 33808757.7 19227654.7 19968103.3 34928056 20891493.1 22801805.6 15858085.6 0 21938581.6 36870759.2 14946716.5 39056243.4 27163554.3 25099555.4 28349716.7 19922155.3 5401985.1 6209339.3 18958531.9 20596756.7 311.2046_33.1 C07915 Metipranolol M_[+2] Unique InChIKey=BQIPXWYNLPYNHW-UHFFFAOYSA-N 311.2046 33.1 2 311.2218_26.3 2566582.6 4370537.6 8594395.1 5269942.5 7563370.8 6871243.4 3068052.4 6222259.6 6039868 10249386.9 10470466.8 3428471.3 2471976.9 1407096.5 1268677.3 2453539.3 3859574.6 7191623.4 5488171.9 5568956.4 1548408.3 5484176.3 3192416.6 3877102.7 3069668.9 5633864.5 8302180.7 13081526.4 5850511.9 7780177.2 4518574.7 5758115.7 7293414.5 2322547.8 1945360.6 6825058.3 5279658.4 937732.2 4796058.8 3438346.8 38681845.4 3901302.6 4292430.1 3951796.6 11426450.2 15129839.4 2609629.2 6641031.3 6236705.9 6795298.7 10002678.3 5282147.7 7535871.7 7882755.9 5846268.5 2296534.6 1755752.6 4952228.3 4350496.7 5085013.3 30939686.4 9605731.4 22140831.7 4601390.2 0 6107676.7 2713323.9 3572344.6 7125065.8 6849942.7 8275218.3 5123568.6 3009086.2 1735843.1 7860173.1 8122708 1841164.5 3813180.2 2525336.4 4259321.4 181885.6 5429984.1 3529705.9 2585097.7 5528812.4 1471415.3 5240043.7 4831124.1 5683883.3 5634127.2 4035906.8 4442714.3 4244292.5 1707535.3 1820282.4 4668526.9 11411550.9 9248238.1 10329634.7 12060945.3 5176621.6 7327784.1 6810404.3 5217304.3 0 0 5255698.6 1133298.2 4658376.2 4081089.1 4094682.9 5951289.3 4548056.5 6205709.8 8517065.7 2551251.8 3953988.1 6116353.3 4287780.5 5957499.5 6378263.4 11678480.3 5692647.3 5728122.2 2569042.9 16858083.3 3330400.5 5760392 5963820.2 3515208.8 2032730.9 6286931.7 4577150.9 5511235.3 1207276.5 38609781.8 3363122 1615771.3 7369796 5676519.4 3936184 1180438.1 7362922.5 3625496.9 4544778.5 1455380.8 6163056.1 9981637.4 4655076.3 5081443.2 6554466.5 5064403.3 3757373.2 1635223.2 2046546.4 3317808.3 2642487.7 6359350.3 4962300.4 4518137 6063261.1 4778393 4254331.3 4952691.7 2612392.2 16801066.8 37749631.8 4109459.7 13295442 3479367.2 4290914.5 2583838.5 4737689.5 7026790.2 6545158.7 6245113.9 3460161.3 8123860.8 9857983.8 4117792.6 12834724.5 2783987.2 0 2489916.8 8341199.3 4877593.6 3624114.3 5734611.1 14702292.4 4901952 3364023.9 4071165.4 15564963.7 6217167.9 3853726.7 3753669.1 7360491.8 5518582 5104206.5 5395654.8 7862456.3 8036965.3 7266227.8 8761591 1596706.3 1044461.8 12414749 3187652.7 0 22008788.2 2090298.5 5519604.5 6511208.6 4840884.1 0 1386117.2 19597766.4 11106399.6 4869951.4 0 1236661.2 2603256.5 5213271.2 5624413.9 7723608.5 2277941.5 5027561.3 4761047.6 4843663 8904409.8 21919940.2 8519640.7 1479133.4 9940888.6 0 11578914.1 9597053.2 271823.3 4657460.5 4410570.1 0 2015341.6 4553584.3 4617084.2 4370201.4 5384437 14788505.4 311.2218_26.3 C04785;C07357;C15753;C16321;C16341;C19936;C20704 13(S)-HPOT;(9Z11E15Z)-(13S)-Hydroperoxyoctadeca-91115-trienoate;(9Z11E15Z)-(13S)-13-Hydroperoxyoctadeca-91115-trienoic acid;13(S)-HpOTrE;13-HPOT;(9Z12Z15Z)-(7S8S)-Dihydroxyoctadeca-91215-trienoic acid;(9Z12Z15Z)-(7S8S)-Dihydroxyoctadeca-91215-trienoate;Dihydroalbocycline;9(S)-HPOT;(10E12Z15Z)-(9S)-9-Hydroperoxyoctadeca-101215-trienoic acid;9(S)-HpOTrE;(9S10E12Z15Z)-9-Hydroperoxy-101215-octadecatrienoate;2(R)-HPOT;(2R)-(9Z12Z15Z)-2-Hydroperoxyoctadecatri-91215-enoic acid;2(R)-HpOTrE;(9R10E12Z15Z)-9-Hydroperoxyoctadeca-101215-trienoate;(8E10S12Z15Z)-10-Hydroperoxyoctadeca-81215-trienoate M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA;NA 311.2218 26.3 3;3;3;3;3;3;3 311.2571_24 8266316.8 844457 8425845.7 7866514.7 7145479.7 1166695.1 1721517.6 9435175.6 1036566.5 0 2156049.3 2057638.3 3025465 130946.3 1662849.1 5450724.2 4732776.6 3609014.7 1441180.2 5179752 1309088.5 104873.1 925163.9 2262050.3 3061908.2 8290436.3 5356834.7 0 173472.9 2040540.4 4031881.5 5667776.4 1830562.7 149232.2 328062.7 1433322.5 3461171.5 1715756.5 2157078.5 3747438.1 933508.9 604895.1 1771795.4 4380250.8 2408490.5 1276320.7 5592356.5 3223946.5 6633761.3 8212299.9 6637089.2 0 0 0 0 3215612.3 3518227.3 4471848.6 524987.2 0 0 3390978.5 0 1740650.8 3194795.3 2123517.6 2516167.9 1224023.6 1842926.5 520973.4 3829994.6 1210923.3 712090.5 1741508.6 0 15522971.3 2616750.2 0 3783856.4 1550535.4 0 0 641180.3 3119087.8 3108943.1 2397220.1 2930765.9 0 0 3389560.7 1391854.2 0 2716445.4 0 3997519 4795585.1 7114663.3 2766991.8 0 5961162.8 0 0 0 0 4375368.7 1657643.4 3277439.4 1846962.5 4298608.2 0 3548676 4692447.5 0 1509012.6 1333673.8 853840.2 4462306.4 3312260.9 3407038.1 1805498 2584216 0 0 9860244.8 1285155.5 12591203.9 0 1171695.4 1141182.7 2391074.2 0 0 2979621.3 3695044 2159916.9 0 1871212.9 0 0 4327781.5 5190425.6 1284846.5 2440990.5 2535767.3 2715653.9 7936298.2 0 0 0 0 0 0 1507971.6 0 0 2729613.6 3523709.5 3956756.6 3117464.4 4588255.4 2031747.8 2841526.4 3544114 1624980.3 0 0 0 3150110.4 4458953.8 2949346.4 1765414.4 738461 0 0 14386465.3 0 5157408.1 3425638.7 4167193.1 1506864.9 2848434 0 0 633305.9 0 0 3443039.6 1649541.3 0 0 803891.2 1838255.2 0 3807046.2 3150995.9 0 0 0 0 0 0 0 4598684.8 3261416.9 0 0 0 2116299.7 0 0 0 0 0 0 5113803.5 2298919.4 0 0 0 0 0 4748663.4 0 0 0 4164258 0 5158134.3 2815044.5 0 0 0 0 3870612.5 0 0 0 6514467.1 0 0 2523092.5 2356160.9 0 0 0 0 5688590.4 311.2571_24 C14308 Methoprene;(EE)-1-Methylethyl 11-methoxy-3711-trimethyl-24-dodecadienoate M+H Unique NA 311.2571 24 3 311.3138_26 9279147.7 16618792 0 37507545.1 13263831.4 8681219.9 0 0 0 0 0 5662729.7 0 95624153.5 0 0 4041731.3 13170823.5 12578316.3 0 4325349.2 1172334 7275198.5 11179943.4 0 0 0 0 18251750.7 5739180.1 0 0 38522122.8 15383618.9 9395274.9 0 0 39510463.5 2367290.3 946703.3 64335598.8 0 0 0 0 0 0 53657552.2 0 0 0 0 0 0 0 2826321.4 41465158.6 3870942.9 128642358.6 0 0 0 1602724.7 2460449.6 0 0 2108970.5 3538572.1 13253229.6 5029582.7 0 0 0 0 0 0 13095976.3 1323274.2 27768732.8 17797324.4 103005142 12477335.1 14168749.1 4523072 0 0 0 0 0 0 6076699.1 0 0 6873198.4 0 0 8198987.3 0 0 6559951.2 11967892.2 0 0 0 8494658.8 0 0 18184580.9 8359887.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19916665.6 0 0 0 0 0 0 0 0 8140103.5 0 9812022.8 7916670.3 7964541.4 0 0 0 0 0 0 0 0 0 111539232.1 113530541.3 8091424.6 1845658.1 33734757.2 40926078.2 6565511.7 23925392 0 2165197.6 0 0 1267189.2 0 0 0 0 4284510 5647165.7 0 0 0 4850176.8 0 3609261.8 419658.3 0 0 0 2771891.3 4415930.5 1007755.5 0 94570252.3 0 0 0 0 0 0 0 0 2309444.7 0 0 1510976.8 0 0 0 0 81564923 96837088 0 2149881.5 0 17408462.2 0 1803790.4 45834606.5 0 0 0 0 5606155.2 98058854.7 0 0 7093978 0 0 0 0 0 0 0 0 90320080.9 89727549.7 0 0 0 0 0 6491987.5 0 0 49403862.2 0 0 0 0 0 0 0 978077.1 24927781.3 0 14277293.3 18899303.3 1055468.3 0 311.3138_26 - - - - - 311.3138 26 4 311.9046_134.4 2414594.9 0 0 0 3664754.5 4473109.5 3074968.1 0 0 2939175.2 0 2303908.7 2002301.5 3441730.8 1601743.2 4020650.6 3768239.1 4118962.3 1421493.8 2000541.5 2572811.3 3524479.6 4214868.4 3163534.9 3069800.1 0 1196449.8 2779506.5 3058277.5 7201195 2168983 5322867.4 2720519.8 1948136.5 5400059.8 1362623.6 1849119.3 1954722 2092819 2508283 2353364.1 4231583 2678560 3507051.8 2145889.4 1364753.6 1896197.9 1609726.8 2255913.1 0 0 0 0 0 1077671.3 3613166.3 603766 2503879.7 5793341.3 1746321.6 5279892.8 2716311.3 3468914.9 0 4771686.9 3265804.1 3782590.3 3123076.2 3945208.7 3281063.1 533656.4 2153258 2352765.1 2761213.5 0 0 2461036.2 2057018.3 1849084.8 2989097.7 3166163.3 3096894.7 3663324 1951419.2 2742162.3 1704801.5 2268246.8 2741427.7 1049573.5 4575025.8 4348912.5 2346017.1 0 3993071.2 0 2709548.8 1620402.7 0 0 0 0 0 0 3739391.7 4789563.2 0 2671751.3 0 3108905.4 0 3313473.1 639108.7 0 3094454.4 2410403 1937221.8 2642626.2 2310611.6 3620658.8 2841535.8 2674236.4 3208723.9 3974749 0 1249402.1 3193008.9 0 1612068.8 2354828 2580585.9 2989634.4 3291111.1 3826352.3 3068479.9 2699251.7 2115666.6 2696637.3 0 1778351.1 2833999.7 3165059.8 3233139.8 1402401.6 2163918 1127635.5 5797000 0 0 0 6384915.4 4447901.3 786600 3441746.2 2525728.5 5668606.8 3724781.6 1856083.8 1331254 3093568.9 4020755.9 1464781.8 4193456.7 3939220.8 2150121.4 4057984.7 2706811.4 2642579.2 1643893.4 2958728.1 4551705.1 1734006.1 2273017.9 3236081.5 0 0 2188790.8 2173206.8 0 1639799.5 0 2348261.7 0 1117225.7 2294258.6 0 2694419.1 2175862.2 3250949.2 1904251.7 1311831 1884998.9 0 1933389 2430825.3 3374132 3052835.9 0 0 0 0 0 2735896.6 2844767.9 5913160.2 3045313 2908541.1 3696808.5 0 0 0 1492433.9 3299284.4 6278756.5 1798854 1801241.4 4114535.6 1477949.5 2646044.4 2849604 0 0 906032.4 0 0 1486646.9 2367496.5 0 1483472 1121619.3 2887477.3 3124031.8 1769665.2 2260003.5 2398407.9 0 2885304 2304767.5 1168280.4 1949858 3606680.5 3113554.1 4779772.5 2210692 0 0 0 3227130.4 311.9046_134.4 - - - - - 311.9046 134.4 4 311.929_20 0 92342.2 0 0 0 3391519.9 1226561.7 0 0 69119.3 42664.2 144644 0 0 0 0 155653.4 0 133225.8 1422943 0 1650548 164412.1 171457.9 161571.8 1523463.9 111005.8 0 159952.7 174670.7 0 0 179559.4 192951.3 1112196 198319.9 0 193916.2 2603490.8 62143.5 0 112983.3 88188.5 92802.7 93105.4 91887.8 94603.8 0 71092.3 81144 0 1733448 0 0 0 168015.6 168588.4 162319.7 182921.2 840475.6 170391.8 1470915.3 179424.6 0 1479797.1 409091.6 184351.9 171981.4 179226.7 573420.4 2321652.6 169961.6 181925.6 173109.6 0 0 0 4767817.1 0 171106.1 169270 173485.6 163551.1 177122.6 170071.3 1201060.3 183034.5 179379.8 619813.4 0 191005.8 163295.5 176588.1 185216.4 0 194490.6 189080.5 174129.4 156583 981827.4 30802.7 0 3356173.4 628085 125552.9 1149469.1 125938.9 495707.4 152137.1 2309198.9 116725 118668.3 998359.6 173009 127571.2 122952.9 0 131082.5 112751.2 0 137307.9 131220 146901.2 2085486.6 142062.6 153354.9 1005285.6 207343.2 183667.1 145363.9 163471 0 157824.8 0 0 154936.8 145183.4 138996.9 166048.8 173231 152610.2 0 173309.2 0 168201.8 1960470.1 139783.4 3076701.5 120260.4 152769.8 157253.8 240869 280980.4 284931.6 0 0 177033.3 254075.9 0 355691.4 347674.6 0 0 337836 0 345862.6 352862.7 374201.1 416288.6 323355.5 389132.2 206401 399864.8 2092428.4 304027.8 364276.3 403562.5 403623.7 374520.8 446232.3 433700.1 386517.4 427111.4 444171.5 446569.2 485721.9 513108.3 405606.5 218472.8 2857226.3 480067.2 568637.3 267777.1 455958.8 431633.4 488784.9 587122.7 706990.6 405355.4 257121.1 252023.5 297989.5 334177.7 393304.6 342806.2 371405 452049 1562814.2 1582418.4 0 172293.1 181679 157833.2 1697047.4 4275157.7 164815.6 272935.1 174283.7 874508.4 0 176336.5 198420.7 175970.3 1946690.9 155366.1 216630.5 238454.3 209170.7 238756.5 0 169450.3 176275.9 177186.8 0 394976.1 201795.2 221997.7 0 197766.7 213869.1 207602 209213.6 237016.2 180157.5 179238.8 194551.6 236115 311.929_20 C16181 beta-23456-Pentachlorocyclohexanol M+ACN+H Unique NA 311.929 20 4 311.9457_113 1224133.1 1268798.8 932989.2 414731.6 0 264072 497928.7 781688.2 544868.5 419916 0 435648.5 640507 291054.1 347224.9 383509.5 234113.4 0 1303513.3 368419.2 237886.4 0 0 0 0 1976191.6 0 0 322508 0 0 0 205441.9 321977.4 0 451125.6 276752.2 542598.6 302416.3 0 0 0 755332.5 212694.3 257564.7 0 238410.6 0 0 0 0 0 0 0 0 0 0 212615.9 0 645646.1 0 0 0 0 0 0 0 1247289.3 0 0 0 0 821488.9 454421.5 0 0 0 0 0 0 174039.9 0 0 224128.2 328837.8 225384.4 0 0 0 0 0 0 0 0 0 0 283699.4 0 0 0 0 0 0 0 0 0 240702.6 279426.3 0 0 0 988336.3 242025.3 617191.9 1138257.1 0 0 0 0 466052.2 0 0 0 0 0 235747.1 0 0 0 0 216321.6 343324.1 0 1164290.8 0 0 353615.5 1715210.9 232756.6 793063.9 0 0 308207.3 353331 189989.9 0 0 0 0 0 0 0 0 225287.5 1043444.7 0 681566.3 0 678191.9 0 251529.5 514343.1 0 1269965.7 0 0 339214.6 293204.8 0 0 121995.6 100166.5 348235.7 0 0 106271.6 75560.5 694707.9 354740.2 289880.6 0 861403.7 337011.6 382201.9 1191827.3 274398.7 1713646.1 538603.3 188612.6 648246.7 1415803.3 588835.2 544837 588984.1 718891.9 0 0 0 0 0 0 0 0 0 122136.8 0 0 0 0 0 358845.5 560504.8 0 661462.5 0 0 0 783902.4 148695.4 0 0 1231856.9 0 0 0 263592.6 0 0 0 551939.4 1386355 309233.6 361822.7 0 982386.9 377651.4 1103571.7 482522.8 350619.8 0 504049.4 0 329571.3 317707.7 1688120.4 0 0 311.9457_113 - - - - - 311.9457 113 4 312.0041_70.3 901898.1 0 0 0 1492480.2 733982.2 1766340.3 1777681.9 473469.2 0 425567.4 623391.9 1156960.5 993507.4 1222780.9 1315414.6 1077855.5 1708916.8 1772322.3 1604114.1 0 1331834.4 929667.2 1081553.6 1340268.9 0 2169075.6 0 2187822.2 1143550.2 1416895 985126.1 1110335.6 736457.6 1134702.9 918450.7 1627398.2 1329451.8 1158309.2 1357971.5 1170102.7 527887.3 860503.2 1356500.2 583905.6 1148029.7 321951.4 1723626.4 978377.4 2209414.3 0 0 0 0 1714283.1 844588.2 1784266.4 1988415.8 1345259.8 763721.2 637322.9 0 0 818603.8 1299083.2 1372158 1210247.1 928935.3 1229611.7 0 0 0 1063037.4 165089.2 0 0 364561.6 2047224.8 0 1396018.6 1225533.5 2102320.2 0 1503489.7 1214352.3 1550557.4 1335075.7 0 1082698.4 492311.1 820855.7 1273727.7 0 1315142.6 1587713.5 1020107 0 0 1097416.7 0 0 0 0 1693431.6 438196.1 0 2044734 1060384.6 960058 1425271.9 1232171.2 1895115.4 1079553.7 726892.1 0 1359230.6 0 745346.1 750632.5 621933 0 835342.3 1383430.4 0 791934 0 2115023.3 1395718.7 0 1320284.1 1279671.7 0 974824.1 1761339.5 1005559.6 1270591 1295947.3 0 1612344.8 407164.2 1627300.9 747264.9 1616869.8 1257100.5 947454.4 0 0 0 0 3556817.9 967580.9 1246868.5 1119624 865495.6 0 1150510.9 885173.3 1144874.8 974478.3 846744.6 1341427.6 820473 1088557.8 1034213.9 1445524.1 1302585.6 0 1168435.3 1345137.9 0 981436.3 961096.9 1475486 0 1159974.3 1282411.9 918096.9 2191008.3 1361346.4 1171272.9 0 1152945.6 923204 1354717.2 2035433.9 1687979.9 2185538.4 1107716.4 1404582.4 979541.8 972311.9 1321344.7 1323962.3 890683.7 948981.3 668576.6 1403562.3 0 0 0 1882318.5 709246.9 0 855179.3 890431.8 1329213.4 854681 1291731.2 1019876.6 1373938.9 601025.1 1183577.1 1185437.8 1173464.8 0 0 1166343.5 1341898.6 1378145.7 0 1724013.7 1056930.7 1393942.1 0 1397525.5 1997714.8 735457.1 1824089.3 794415 1182627 2423337 1938504.5 920808 660372.1 0 793760.6 1522824.8 1721013.1 1090570.1 949570 1364680.3 905449.8 1139668.1 1893751.6 603110.2 2650469 912175.5 312.0041_70.3 - - - - - 312.0041 70.3 4 312.0154_66.7 4664920.8 8178378.7 5558995.7 5615536.8 6646486.4 3757113.3 7514069.4 8963513.9 5826411 2816621.2 15133643.4 3980181.4 5411089.4 5653665.3 7187168.1 4736564 6792893.1 7426086.9 3816619.7 4644877.3 2956491.2 5295257.5 7698592.3 5386562.8 4129809.1 5269461.7 4874580.7 22093010.1 17368785.6 13749098.2 6236442.8 8963737.4 5804066.7 3655044.1 4942078.5 5755415.2 3115294 5191631.9 10759293 4044289.7 4322795.6 3439474.4 6663018.9 5528006.9 2898609.8 5257422.6 4513613.7 8155506.5 5429401.4 5018705.8 7836126.4 26238740.1 5301982.2 7446408.2 6944813.5 8146279.9 4403556.1 3175921.3 10513919.1 4588611.2 4184674 7540352.5 9092325.2 10287961.9 3333723.8 8018834.5 10253634.5 9641552.5 10867513.6 7441521 9134947.1 5980850.4 2701892.6 2460265.1 6582087.9 4927978.6 4749735.1 3950117.6 4355025.2 7707392.4 2832762.7 8261875.2 6648129.2 10055955.4 5474922.4 8676085 4470544.9 6213042.2 3664109.9 7873237.6 7359608.9 2233440.1 7513192.4 3009176.4 8612553 4513981.7 5822077.5 3878220.4 4903310.5 8730340.2 11204719.1 4672881.3 6193434.5 1986204.3 11862101.4 8310773.8 4393752.5 2300093.1 2604051.2 6228112.1 5008662.2 5583482.8 2689176.9 6496613.7 8478691.4 7033385.3 1309613.8 7467664.9 2590899.1 3933943.3 1114728.6 5485365.4 3541039.7 4986252.7 7818385.7 8161952.7 5519384.6 5466882.1 13148773.1 7342006.6 12584856.6 3756479.3 6105763.4 5949954.1 9728960 8322541 7341564 0 5998450.8 2940389.1 5767512.4 1725133.5 4030702.6 10046258.5 6968671 10710716.7 7931695.1 8022565.7 17503452.9 8594883.4 6440602.9 1183019.2 8047857.1 7409746.5 8736353.2 10709684.2 2666734.4 7824231.1 9430919.9 5143848 2059623.2 4585316.4 7522096.1 10339165.7 6271724.4 1325276.7 11724290.2 10914798.7 5975337.8 5221308.2 10534778.4 878539.5 4648103.5 9504043.4 2180366.2 6576821.5 9112045.5 5827528.7 3917707.2 4729490.9 6893451 2399054.6 11705739.4 4819111.1 6610818.8 8226557.1 1875956.1 2198462.8 4035694.1 11810115.2 4561305.2 10386865.8 7171451.4 8215944.4 171623.1 5090831.9 5998696.9 5478566.5 13145318.8 12754312.6 3497323.8 3711478.3 3144522.1 8856207.6 7941687.6 4591532.7 7621525 10208499 11915392.6 3270817.3 2754689.2 3763260.2 7520389.6 9765159 6441139.2 9309292.2 12353365.6 2973964 5182951.6 10999863.1 11723139.5 6201984.9 6780542.9 5002787 6435599.9 2903447.8 10198901.2 5303946 12038604.6 6491352.9 774249.6 7712693.6 2837759.5 11247624.5 2229838 3326122.4 341224.1 6999718.7 1964579.8 7163425.8 7262659.4 7509632.6 10699135.2 3983772.4 3112579.5 7861592.3 4224029.3 312.0154_66.7 C11100 Flurochloridone;Raiser M+H Unique NA 312.0154 66.7 3 312.0691_91.7 3826913.8 782753.6 2623598.1 1066759.5 4172174.8 513803.1 0 5222414 3709581.3 1089159.7 5677863.1 3855001.8 4256028.6 2990094.3 1538098.6 817764.1 4028905.9 5411069 1809464 2096857.1 1429776.3 2145373.2 6555266.9 1179796.8 2096694 576437.5 532249.3 3447409.4 0 11807991.3 4161236.8 13123405.9 1494010.1 3357247.7 4282906.8 4506195.9 3138823.7 3519406.6 8078209.1 1288438 2487259.7 2097941.1 3639338.2 7060166 4737509.6 6450343.8 4733742.6 6861180.3 1149049.2 1223226.1 4180190.7 787127.8 2176198.6 559798.4 4295567.3 2907964.7 3987842.7 3073153.2 7943254.3 3085520.5 3060535.4 3650526 7944214.7 8505625.5 4892738.5 4919440.9 12722686.2 9364277.7 9626986.1 7576129.3 3050583.1 5916752 3437014.8 4402869.3 1978897.5 2358332.6 3301695.9 5261433.9 2933113.1 5515082.9 4225522.3 8632368.9 3822709.7 6112117.8 2964751.8 3891497 2146575.7 1082294.4 2270512.3 3171775.1 2383891.5 1213367.4 5011769.5 3045705.6 4181063.3 1132021.8 1515241.1 1333559.7 563571.8 399188 0 153499.7 205497.4 0 7866227.9 7991223 4653431.7 3751437 8372240.3 7052773.8 4003451.4 2520375.7 1419696.8 3522932.2 5458362.8 4385525 0 2011000.7 2260255.7 1682160.7 3100614.2 2362930 1772799.1 2593153.9 9613408.7 1407348.9 4488311.2 2954238.4 4452998 1151970.1 7496675.2 1109327.7 5479966 4713745.3 6145849.6 1079787 1976109.8 550546.4 2735377.1 4849882.6 4405397.9 387398 5641660.5 8488651.4 2984789.7 0 697338.9 913648.7 0 768320 3008346 203967.6 6373289.5 3884873.8 10358732.2 0 2275581.1 5938444.5 3272607.8 2627146.9 1555981.3 3351763.3 7484282.9 6395850.4 2101245.5 0 7889745.2 4930334 367624.5 1251731.2 7404352.3 1276876.2 4437439.9 376829 2241699.2 1363734.3 4226892.9 0 2643847.4 1005319.1 2588407.7 0 1524546.6 1733775.6 0 1111882.9 2741896.3 5146801.5 3415117.1 1835150.3 4511757.5 6252612.2 4487713.3 1361933.4 1410620 5349994.3 1289302.3 5021658.8 0 1736555.1 1378454 725697.1 1167850.7 6228295.2 1828715.8 2587979 3370743.8 2201147.7 8335852.3 2330981.2 2069206 1934838.2 3550673.5 2211129.4 4863623.1 1686563.3 3651922.6 6369189 7953868.5 6256699.4 5898628.8 865338.7 287484.2 3365128 2945652.4 2717616.8 2196567.6 2191639.8 2039079.8 4669220.9 1994951.4 5432509.4 2915989.4 10469822.7 3772843.1 0 853406.9 1632637.8 4810080.5 7234084.7 1850835.1 6836235 2091090.4 682905.8 4021742.2 931142.1 4439524.7 312.0691_91.7 C00647;C04462;C05537;C10406;C10958;C11229;C12222;C18804;C19046;C19049 Pyridoxamine phosphate;Pyridoxamine 5-phosphate;Pyridoxamine 5-phosphate;N-Succinyl-2-L-amino-6-oxoheptanedioate;N-Succinyl-L-2-amino-6-oxoheptanedioate;N-Succinyl-L-2-amino-6-oxopimelate;N-Succinyl-2-amino-6-oxo-L-pimelic acid;N-Succinyl-epsilon-keto-L-aminopimelic acid;(S)-2-(Succinylamino)-6-oxoheptanedioate;N-Succinyl-2-amino-6-oxopimelate;Tricrozarin A;Prinomide;Epoxiconazole;Hydroxysanguinarine;Pyrifenox;Chloranocryl;Cypromid M+ACN+Na;M+Na;M+Na;M+NH4;M+2Na-H;M+H-H2O;M+H-2H2O;M+NH4;M+2ACN+H;M+2ACN+H Multiple InChIKey=ZMJGSOSNSPKHNH-UHFFFAOYSA-N;InChIKey=SDVXSCSNVVZWDD-LURJTMIESA-N;NA;NA;NA;NA;NA;NA;NA;NA 312.0691 91.7 4;4;4;4;4;4;4;4;4;4 312.1161_30.2 32341338 1580521.1 4530497.4 4508245.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2250863.2 3279696.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2747859.4 3114547.3 4564935 0 4355526.5 5311387.8 0 0 0 0 0 0 0 0 0 0 0 0 0 4723395 0 0 0 0 0 0 3719338.2 5014559.7 0 0 0 0 0 0 0 0 0 0 0 6129895.8 0 0 0 0 0 0 0 0 0 4036832.2 3641238.5 7721175.4 3719239.9 5346380.5 4872221.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2663444.2 0 0 863824.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2474775.1 4922226.9 0 5369491.9 2668454 2208446.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2903348.6 4718474.1 0 0 0 0 0 0 0 0 0 0 0 0 2772593.5 0 0 0 0 0 0 0 0 0 4741781.9 10767992.8 4858626.5 3143608.1 2505644.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2963942.6 3225715.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3277391.5 3821433.1 5182084.2 35196252.4 312.1161_30.2 C04796;C04797;C10548;C11569;C13785;C15631;C17758;C17781;C18974 4-(L-Alanin-3-yl)-2-hydroxy-ciscis-muconate 6-semialdehyde;5-(L-Alanin-3-yl)-2-hydroxy-ciscis-muconate 6-semialdehyde;Cleistanthin A;22-(1-Phenyl-1H-124-triazole-35-diyl)bis-phenol;TRAM-3;(2-Chlorophenyl)diphenylmethanol;GW 3965;45-seco-Dopa;2-o-p-Coumaroylaloesin;Cyanthoate M+2ACN+H;M+2ACN+H;M+2ACN+2H;M+H-H2O;M+NH4;M+ACN+2H;M+2ACN+H;M+2ACN+2H;M+NH4 Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA 312.1161 30.2 4;4;4;4;4;4;4;4;4 312.1301_43.8 0 0 0 0 3996024 0 1002961.7 2013684.9 217118.6 2654117.5 649600.2 4472059.5 337053.7 2636972.8 520736.1 0 671197.8 0 4504854.4 0 898473.6 4624747.8 1835098.5 5500614 820411.7 0 0 3942703.4 0 0 855846.6 183411.1 1487309.9 1580518.1 0 0 4917319.9 3818423.6 1355990.7 4340228.7 0 4810744.9 962759.6 0 2262703.4 0 2454421.5 8981869 0 0 0 0 0 0 0 792146.5 0 0 3545968 2229319.3 0 0 0 0 5779931.3 0 1082588.9 893208.8 1878018.2 1455082.8 2783183.1 8528587.2 0 0 0 0 1375600.3 1123242.7 816446.8 711910 2104718.3 2264649.8 0 0 3111718.3 0 5540111.5 0 0 1289881.4 0 4377376.2 0 0 0 902876.8 7231364.9 0 0 0 0 0 0 0 0 0 2398291.9 859616.9 988495 7554791.2 0 0 1237497.6 5606083.8 3399114.4 5127424.7 3049829.6 2798926.9 2591394 0 649122.9 4996511.3 0 0 0 0 0 4357753 4865314.6 5272589.8 719442.2 3217977.3 0 0 0 871283.5 416545.4 0 0 0 897041.4 1264531.6 0 295225.7 686894.1 0 435625.5 0 0 0 0 0 0 444885.1 1417838.9 1079520.3 2568110.1 4837362 0 0 0 0 0 0 6880556.7 0 0 3445130.4 0 0 537202.6 994077.5 0 0 0 0 0 438129.1 2460324.9 1461481.8 0 0 1729292.3 0 0 0 0 0 0 0 0 0 5570743.2 1531816.5 0 0 0 0 0 0 0 0 0 0 1390106.7 0 0 0 0 4547940.6 7833611.6 990999.7 2718597.8 0 1764783.8 2618692.1 0 1750141 0 0 2890765.9 939453.9 0 0 2436898.5 0 0 5566785 1118785.1 0 1248960.5 0 0 797910 0 0 1323146.2 0 1224795.1 0 0 2366973.3 0 0 0 0 0 312.1301_43.8 C04583;C05643;C07423;C08570;C18865;C19843 6-Hydroxyl-16-dihydropurine ribonucleoside;(6R)-16-Dihydroinosine;6-Hydroxymelatonin;Pentobarbital sodium;Tuliposide B;Imazethapyr;L-Asp(4-L-Arg) M+ACN+H;M+ACN+Na;M+ACN+Na;M+NH4;M+Na;M+Na Multiple NA;InChIKey=OMYMRCXOJJZYKE-UHFFFAOYSA-N;NA;NA;NA;NA 312.1301 43.8 4;4;4;4;4;4 312.1583_23.5 42453022.6 44215320.5 19278029.3 16166837.8 22035274.9 70334737.7 160143271.4 84664541.6 25438066.8 0 26435574.5 0 49291744.4 10818185.1 84678870.2 7484085.5 0 38103064.7 91565200.3 29916522.7 3505016.6 61544791.8 136351808.3 0 61964442.3 21268629.1 17940799.4 59547931.7 58885210.5 20646415.9 0 85417937.4 61337692.6 5544073.5 24528509.8 50394216.7 0 59402908.8 66973601 88498184.9 23595386 0 74736225.2 24218252.1 0 94144974.2 15420072.9 63069274.7 17986984.1 15908549.2 56507758.5 33814273.3 20853273.7 18564237.5 43965336.6 125388817 15062974.1 17088633.6 42947944.3 22305487.7 34321311.7 40447565 126770757.6 42954023.1 40403230.4 52607933.2 13699871.8 44020813.9 41906333.6 22142541.5 40327781.8 14064117.6 30608974.5 213448949.6 21618228.4 23168290.7 12365649.9 34299108.5 13386863.9 24056126.2 6181042.3 21309578.9 26567422.9 27136608.6 17136742.4 11684993.4 16962701.4 28635609.3 23374772.5 19252913.7 92286905.7 6176965.9 78785836.3 198831158.2 27558345.7 14410156.9 13013369 22499279.8 21330508.6 36453528.1 38169251.3 19322892.3 21080815 20792025.8 13993567.8 14525718.4 10453411.1 10325961.9 9580787.3 10321305.2 26507808.4 91275079 26282871.6 33963733.7 6171047.1 109643238.6 24181145.9 32696024.2 11267145.3 21345435.5 12225817.3 36760182.6 41644710 22509541.3 15181455 73834574.9 37003930.9 33997873.8 2634207 11457287.8 39086648.3 187570450.5 57593778.2 133459163.5 39005183.9 169011227.7 8859514.4 6451974.8 23924337.1 14501140.7 15123567.5 136806715.5 12214600.1 46624235.1 15261735.1 71936865.7 25098003 21010136.3 37473515.9 31803235.1 6956785.9 13636800.6 11218738.7 0 3824358.5 63686636.9 23598488.7 34928260.5 26964697.1 46954340.9 144615011.4 58827371.8 6150862.4 25429773.5 0 201588473.9 8823442.8 46302010.1 36481274.3 28115614.8 26701474.2 18329180.9 138589349.8 8985633.6 10462690.5 51580788.7 8659542.2 46348220.5 36983607.3 49621595 41503032.2 151251536.7 47209830.7 49691401.9 2463553 74274091.9 17855168.6 23626109.7 32686286.7 73730402.8 61537711.9 51081958 32774483.9 4685978.1 11322263.3 44943056.4 13561142.3 17682979.9 39617891.1 38653586.6 18099713.6 21525304.4 10987898 14376873.3 124523645.9 14343145.1 52941045.8 26898806.8 64160065.3 5479183.8 8755608.4 8520387 15565773.5 20673929.2 13672044.2 39512995.3 60637608.5 5414063.7 16141414.4 116369570 19930936.2 54868966.9 21364352.7 19786692.5 11248175.4 178588154.2 17306763 15742312.3 32507221.3 82686533.4 6908028.7 85384670.8 20794510.8 33578076.6 36874817.7 39385983.3 16725010.9 202158740.9 5127757.5 26420661.2 83464815.3 27571083.4 19561358.5 20844469.3 20272223.2 41308893.1 36480141.3 312.1583_23.5 C06173;C09550;C09611;C11787 Thebaine;Isothebaine;()-Pronuciferine;Nalorphine M+H;M+H;M+H;M+H Multiple NA;NA;InChIKey=WUYQEGNOQLRQAQ-UHFFFAOYNA-N;NA 312.1583 23.5 2;2;2;2 312.2169_32.2 19347068.8 14432885.7 13563881.4 30911213.3 19686144.3 36993130.4 20985839.6 15922666.6 23666370.8 44920030.7 12536462.2 21064197.4 18710509.5 9398114.7 13540150 16010456.6 21619257.3 21640214.8 27148922.7 27396819.3 24857343.9 39378475.9 20562810.7 16356673.3 25459584.2 13743398.7 15821308.6 24801685.4 46080765.5 17798463.8 26769659.9 22898406.9 29630563.1 22491916.1 25723477.3 23979902.4 21142296.4 22059059.7 15226891.8 28072868.1 19592369.3 27273740.4 27130790.2 24200190.7 27414877.1 40404194.1 16908179.5 16521303 9447809.8 29663414.3 24326966.4 26262483.7 27519600.6 28362003.6 30911177 17762265.1 21918634.4 21853652.1 17379518.2 20136752.6 25383950.7 25473540.5 9635155 31378708.6 31341018 29100390 26192824 13765860.5 20369105 30459615.6 16720573.1 37116993.1 27203342.9 27440532.1 36678456.5 26909980.1 23548328.4 22657755.3 15673616.8 8400106 20612984.3 11216281.1 27128758.5 4645525.8 21883077.7 14366677.1 16809792.1 21592948.4 28400017.4 24138725.4 22432635.4 18575993.6 16657720.8 20529474.1 7435921.4 27973255.7 34081639.2 30151916 37764953.2 21084494.3 20664123.5 28500819.9 13898600.6 12900565.1 20078583.3 26397032.2 26081555.5 22358629.5 21043209.7 27191333.9 37127896.6 17727565.5 41623923.4 15281464.3 21327721.1 22259863.9 27423606.5 15718293.3 27340007.5 17508190.1 20300173.6 30490922.8 15456413.4 34299989.1 16532697.6 27466783.2 15884946.5 15909372.7 17017678.3 18161057.4 13489391 52662709.8 30716183.7 22813279.1 13906163.2 33810753.3 21659152.8 15243730.9 18708085.3 22730300.5 26838705.2 32829550.2 21094452.1 18794160.1 35961800.2 23182750.1 31810456.2 25022674 20885357.2 23449712.8 23702958 13146498.6 24445890.6 21224609.5 31646602.8 15081510.3 22488410.2 19118170.7 18131556.1 24107500.1 24739623.4 24843471.2 17620748.9 14361661.7 24293095.8 55284323.2 35165547.5 30274186.5 18231365.8 18060347.9 19699174.5 22354302.2 20869304.9 22439245.7 12602549.4 12343837.8 20667260.8 16809981.4 36914948.1 25386098.9 27844463.5 23236475.2 28761458.1 18273458.9 25838718.4 21087970.2 35637894.4 21347273 18432452.7 16473122.8 16003114.6 15853406.1 40951667.1 31560827.7 40448715.7 20534693.2 25888338.4 18635835.4 13487396 30297060.8 18554516.1 14370015.4 27119064.2 31725712 27484240.9 24628717.5 29066122.8 15968594.1 29102679.3 24397395.2 17551395.8 29669983 44507056.2 22049835.2 25875161.4 19955774.3 45821392.3 25814569.6 15213975.6 28635248.6 26868885.7 33038313.2 18025658.8 20354065.5 16853507.2 26409361.6 19656606.8 24727553.8 10258672.2 17207387.6 34392790.3 14903693 15218940 13443685.6 8582357.3 25047152.8 23308968.5 20645597.5 34642147.9 18822831.4 12823401 36111714.2 16933665.8 19636843.9 16628542.8 18849509.2 22245352.8 312.2169_32.2 C09709;C10342;C10462;C16506 Phytuberin;Embelin;6-Gingerol;(S)-()-6Gingerol;6-Gingerol;(10S)-Juvenile hormone III acid diol M+NH4;M+NH4;M+NH4;M+ACN+H Multiple InChIKey=YARAJYKHRCCDLG-UHFFFAOYNA-N;NA;InChIKey=NLDDIKRKFXEWBK-UHFFFAOYSA-N;NA 312.2169 32.2 4;4;4;4 312.238_231.1 1563477.4 867452.4 731616 689168.4 551662.3 932940.3 1055974.4 1040596.3 726120.6 868826.1 768154.5 1148136.7 582531 1101289.3 717080.5 605889.7 781570.8 1686447.6 889303.5 1118525.8 843778 862411.1 814198.4 883610.1 1155888.5 918187.2 1343338.4 1291341 714476.9 916240.2 855419.2 1629382.2 591097.2 782345.2 1065980.4 1071054.4 1105395.9 905433.8 1394981.1 938499.3 913411.6 874770.4 1049714.4 1093608.8 687964.1 2197720.4 1068624.4 800431.9 745624.3 513341 738308 1059744.4 1617611.4 1090847.1 1332024.8 1398851.8 1199064.8 1248531.4 624752.2 720368.8 768605.3 977129.5 541465 1207415.3 1173140.4 468940.1 692656.6 924610.2 724536.8 1003086.8 1083348.7 793717.9 1137297 1117147.9 984427.4 1149422.2 488970.1 1240307.2 1156839.9 657967.4 1292058.6 794903.1 506800.9 570193.6 528369.5 496494.5 1175002.6 905626.8 750075.2 1309493.9 1752450.3 1189170.5 0 649303.2 460298.5 641954.6 1028395.6 1230220.9 975543.3 735046.4 905160.7 1628295.8 963075.8 0 452807.8 1094081.1 781593.7 1224670.9 987712.8 882462.9 1110313.1 978058.9 675036.9 850604.6 612563.3 602961.7 747268.1 822959.1 910494.5 634886 1055605.3 891471.1 426325.9 985036.1 769272.2 1148009.5 1158541.7 700464 1141235.1 493641.5 941836.6 1369211.4 659224.8 363621.6 1160338.3 0 1059568.5 1989353.2 1216380.7 1223814.8 469323.1 889206 403182 863985.9 1281553.6 750285.3 1103656.3 0 1000903.8 893601.7 429086.8 1274477.4 743694.9 590830.5 800009 986378.8 630705.2 1405821.9 362165.9 685025 0 927305.7 1364185.5 1105224.9 953724.7 0 787963.3 1029494.7 1105337.4 978635.1 866682.5 1518517.2 1004074.4 1337025.8 989881.6 1007570.6 1341114.2 618712.2 246266.3 1167754.5 0 578518.4 966340.6 754130.7 957231 974439.7 934258.8 1605416.3 641534.4 1083793.1 587014.8 977077 363382.7 1068835.8 1328002.8 695198.6 1423733.8 842189.5 0 662928.1 880855.1 1113530.2 360818.8 1241568.5 0 607359.2 503435.7 834825.9 1220623.3 1003316.4 1123896.7 833100.6 642026.3 972169.5 571591.9 1026410.4 1223857.1 1442844.3 1135092.4 362843 1442521.7 1206259.1 959029.4 904879.5 1108753.7 0 1223636.3 818511.6 479292.4 836561.3 819286.3 693686.6 620340.5 1465774.1 992326.2 1146839.4 1700395.2 651911.2 695176.8 555499.4 550425.9 1234314.9 1072972.4 0 1244099.5 0 1043477.2 312.238_231.1 C11904 Dihydromethanophenazine;2-(Dihydropentaprenyloxy)-dihydrophenazine M+2ACN+2H Unique NA 312.238 231.1 4 312.2533_20.5 961825.5 32221911.7 0 0 3686747.2 0 2516252 1141623.5 2800233.9 6138012.7 4476932.7 1995030.8 1304310.6 0 2295658.3 1906322.3 476100.1 5341529.5 3876114.1 4600563.2 6432458.6 3516943.8 523146.4 4066554.6 3168819.2 0 0 3890635.3 4213050.8 4308177.9 1733500.5 2066780 5637307.1 4665894.6 1840505.7 4735202.1 4949834.5 2117212.4 1752259.6 2419496.4 0 3427082 4702546.7 3360245.5 2731416.6 0 3436041 468537.7 0 0 41617027.6 29996792.5 0 0 4001187.7 162034.6 2480257.2 3849478.4 9758.4 3143870.6 3130042.7 6062652.6 0 3254528.9 2762371.4 3602950.6 708271.5 0 2820833.2 3347774.2 4807592.6 3756393.9 833430.8 3406374.8 0 0 853140.8 1828361.7 938321.2 3602730.1 153439.4 3576030.9 1626080.8 0 2970503 0 1810249.7 1762027.8 1464655.5 3849169.7 1591285.4 2849671.1 0 2615963.5 716785.5 3441688.9 2160813.9 0 0 37086966.4 48454568.7 0 0 0 2519994 780689.2 3371120.9 2135186.9 4831453.3 3265687.9 1295361.5 2487771.9 1025943.6 2761776.2 4059450 2413474.1 3266881.7 1876276.7 3596808.1 2275633.9 1378218.5 3679990.2 5391057.1 0 1885963.2 795542.9 2111046.9 7695392.6 2144270.4 3206363.6 1959238 5046637.3 2979522.8 3418915.7 2280131.2 0 2163243.2 895372.8 1473592 4178291.6 2570569.7 3784497.3 1190979.5 803974.9 2916524.3 0 1569502.2 0 19883079.4 32466178.4 0 0 28591.6 44726.6 967663.3 2141785.1 3045276.9 2668760.1 2921504.2 3240951.5 0 1918168 4125238.3 2367324.8 2910845.3 0 3752540.7 3542210.2 1999400.1 2878333 1100998.2 3028172.6 1794898.8 0 64454.4 2827252.9 6140031.5 783125.2 2667021.9 47206.7 0 72594.4 2293504.6 4211697.9 3055044.2 1581042.1 4245126.5 2674241.2 960676.9 3754960.9 0 108393 59286.5 4260553.7 4744169.6 0 0 0 37157099.6 32743132.7 0 0 587286.1 0 0 1664800.8 2020139.5 2967959 4586947.6 3314004.2 763073.6 3044915.7 1535737.3 1215449.9 410799 2757113.2 12248245.4 2816500.5 2429770.5 2843681.8 2047296.7 427922.1 0 0 261459.3 0 2994442.9 948422.4 2007459.8 0 3956112.1 0 1381833.2 396065.8 889359 3021671.3 789590.6 4236244.7 5568550.9 3126133.9 0 4401856.8 2486690.8 0 0 32998970.4 0 312.2533_20.5 - - - - - 312.2533 20.5 4 312.3262_22.8 16717001.4 4778559.6 4002402.3 1121682.3 416590.6 2458986 0 1581186.7 0 0 6640.8 51199.2 0 8449064.3 813964.8 2169940.3 13386.4 0 6246593.8 0 3619995.7 0 1293451.6 8729562.2 953747.7 0 0 0 0 2058883.4 2023891.5 8885272.8 3988013.2 1199835.1 757740.7 0 0 1987198.5 230044.9 874103.6 27454011.2 2467442.1 0 1099364.8 0 0 3579270.5 19966466.3 0 0 0 0 23958.1 0 3266472.3 2048126.1 11378479.7 2114709.7 22127726.4 0 1585988.6 1867867.2 208133.9 1529422.1 1220212 212544.8 37827.9 408110.6 5025015.3 1805687.3 0 1074615.6 84204.7 315848 0 0 4158911.3 0 8423704.6 4502368.3 37217765.8 7053301.3 5357353.1 1083381.7 0 0 901163 2245.1 0 101316.7 5452475 74765.3 1570054.3 503292.4 0 0 105064.1 0 0 0 1495052.9 876861 915255.4 1053669.9 1532299.2 963542.9 925355.5 6399499.4 1938752.7 0 959594.6 1299750 1124772 1127128.1 969199.6 932295.4 2368290.5 1046302 0 975985.8 982931.7 922781.2 0 1226539.1 1871907.7 1664688.8 898304.5 0 924619.7 1013810.4 2158030 916529.3 3593697.6 1238667.9 1324821.9 2347570.7 2037913.1 871036.7 1234898.3 1530830.5 930527 2956264.9 994668.5 908442.4 944725.7 1220406.8 34453358.5 31660848.4 1150962.3 0 13315088.4 17879219 4225328.6 11766998.4 0 2358368.4 1219218.6 0 1571797.1 0 0 0 75377.1 4242317.5 0 0 0 0 3111722.7 432660.4 0 1579153.1 0 0 0 2595973.9 0 2457909.2 0 9693498.4 3272268.9 0 0 0 0 0 0 3099142.4 309757.1 2162465.9 0 469110.1 0 168570 2838349.3 0 22489788.5 24049357.4 0 0 0 0 0 3508339.8 3264339.8 0 0 2448897 0 6762622.8 10818335.5 0 0 1219501.7 2393942.3 1430206.3 0 2177349.7 0 0 2393143.4 0 22571755.2 21398189.1 0 0 0 0 0 5179865.9 0 1831912 25076500.9 1729770.5 0 310428.8 0 0 0 0 260881.1 12688292.6 1211538.6 568124.7 4078648.8 0 7228586 312.3262_22.8 - - - - - 312.3262 22.8 4 312.3624_23.4 0 2844600.8 168690.4 116888.6 0 0 460728.8 0 0 279230.5 480665.5 0 0 0 0 0 0 0 0 165559.9 339734 0 1272593.2 0 1237011.9 268905.9 1019458 0 0 0 259382.6 0 0 0 174982.5 0 195834.7 0 0 0 0 0 0 134588.7 188130.6 305536.4 0 183717.4 2053216.8 0 591603.8 0 0 205596 0 275452.8 0 2012626 0 0 0 267970.4 675327.5 1512945.9 0 0 224688.2 0 0 0 2739938.2 263820.3 74748.7 941190.6 1805621 123421.2 0 787461 0 163899.1 0 0 732255.8 140204.7 418838.2 22643.3 0 177838.9 116920 274874.1 225919.6 122229.7 0 0 0 0 0 154456.3 128230.5 756644.8 0 363096.4 1502633.8 0 0 0 82342.1 0 0 0 0 0 0 6449.1 0 544917.2 0 833110.2 0 0 150183.9 0 0 0 0 0 207047.8 0 0 0 0 1398634.9 0 160302.6 0 380554.7 38204.5 1157377 523545.8 0 1007675.1 0 182905.1 331367.7 11509.2 0 0 0 1937547.9 0 0 0 301146.6 0 3009899.6 392589.8 0 0 0 198835.9 189937.2 0 0 0 0 198737 0 0 0 1129222 0 182010.4 0 0 0 0 166593.6 0 0 0 487210.2 977848.1 239692.8 0 0 0 0 0 0 0 0 0 0 0 0 276652 0 0 0 0 0 0 1506439.5 0 0 0 221177.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 66851.6 2153776.5 0 0 0 0 0 0 0 0 0 196400.6 204536.2 885870.6 41597.6 0 0 0 1472073.1 122104.6 0 0 312.3624_23.4 - - - - - 312.3624 23.4 4 312.7809_56.1 246114458.1 149771886 188723886.2 191602762.7 242384334.4 273876353.8 276803654 255921512.8 275823340.3 258734390.7 292137462.3 260657580.2 263454340.4 259790372.2 266961778.8 261003738.8 253695724.1 261658914.1 278464151.6 267858532.1 266497559.4 264477061.3 260609186.4 288110350.2 272995472.7 197428542.7 195020195.1 238125836.5 289319714.1 301032459.3 266020026.4 270411456.7 276287325.4 250359872.9 320214330.7 263305352.7 275455519.7 282684001.4 264866364.2 257012103 290693394.4 265046420.9 274659068.5 247381813 252656420.3 295203988 258599934.2 240599709.7 189765723.9 186963136.6 158823405.1 175878114.1 227868568.3 229744733.2 261842206 274374552.6 255675310.9 254619133.4 286831284.4 267947714.5 285554508 301506358.7 285223275.2 257121180.8 283068331.6 318520959.4 268784215.5 255126485.5 294423093.5 301754341.5 269892409.3 251238359.8 248464579.3 279192732.1 216648862.7 217422090 266866200.3 277900110.3 260939981.6 281668918.6 269727019 294294017 356393544.2 253117921.9 264242284 245027542.8 247931681.8 261710985.8 263697057.9 231506122 287542385.7 248758097.8 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563324 930620.1 7965540.1 1071825.3 835482.7 679651 485066 936099.9 0 7395752.4 5048948.4 1428932.6 4548549 1651444.9 2571023.6 2119065.1 12820419.3 3678393 16139923.9 1092006.1 3343263.7 1038251.2 4125535.8 1404158.6 1903741.8 1337537.5 1560355.8 2135385.7 9816356.2 617518.1 640720.8 1080804.1 4209007.3 708810.1 1239624.2 4072513.8 1054601.3 980815.3 1283077.6 2808739.9 1066758.3 1527606.1 1557268.6 3041879.7 10983753 809648.8 9510647.2 1469318.3 3296322.5 1081693.8 1342931.7 6401684.2 10546953.9 2281027.6 0 1393562.1 4397147.1 902113.3 11310754.6 1836753.4 11524401 831165.2 8037885.7 1691777.4 16224514.7 255108 951789.2 2679732.7 3932417.5 898312.9 837386 6835555.1 1314299.1 1552711.5 1688196.2 1307776.4 1245639.6 7706775.2 8703751.5 7016598.2 518505.6 1057370.8 811248.1 6682884.7 1274189.6 944655.7 2222536.8 1526489.2 702822.3 6823170.8 1124037.3 1033357.1 6648894.8 331248.3 4414649 6884524.2 1214489.1 1456970.3 1689606.4 2605628.1 1260879.2 7100541.8 704939.8 6295072.5 1089060.6 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1091240.7 1352830.3 469191.9 684048.9 639958.3 617207.1 1095210.3 1574401.3 1842621.1 74941.5 0 0 0 813421.7 34671.4 836623.8 162258.3 1176573.7 413958 1974581.4 318562.4 111391.8 428110.1 796424.4 694395 539642.3 1134233.4 1315573.8 574195.4 264492.7 1224810.9 910003 906211.1 1007310.7 0 0 0 0 0 0 2182098.7 684818.5 779366.1 1411303.9 377271.1 860892.3 355868.8 837897.1 1442453.7 1085363.5 701313 683486.9 126834.7 151454.7 704011.1 733091.5 486336.4 1690480.1 1024802.9 987295.2 0 891479.9 45753.9 415273.7 1187471.5 691666.4 591558.6 778456.4 1173629 451821 1317340.9 144809.7 183983.4 327586.7 0 613019.6 499604.6 1091454 363007 145122.4 125507.4 106219.8 1256164.6 0 0 0 0 611978.4 1294917.7 994700.2 871374.2 1827252.8 1435404 1487356.7 1234009 174447.3 332584.1 1132668.8 934820.4 1082306.3 353557.7 1057838.4 338216.5 760064.7 957558.8 811580.7 249837.5 426688.1 463128.8 194447.6 0 841183.8 739492.6 98832.2 561468.3 113728.1 1124276.5 810142.1 540736.2 915094.5 569293.7 281176.7 109439.2 582098.9 76561.6 254494.2 114666.1 418700.4 923729.1 361345 123308 2011408.4 1439736.5 0 0 0 0 0 0 837684.7 3544575.2 369033.8 852460.5 944129.2 508359.1 332908.3 742172.1 566805.1 1176454.7 565352.6 569716.7 613428.6 825126 874320.6 302458.3 755376.8 648465.3 423513.9 487639.8 0 0 576058.2 1213696.4 463124.3 364853.9 491141.2 581268 514915.9 619761.9 364189.2 659357.8 0 507579.3 844044.2 438062.3 960601.1 561558.6 530920 729950 324459.7 0 848090.6 0 813226.1 312.9529_86.2 - - - - - 312.9529 86.2 4 313.0353_71.6 2488412.5 21106409 4608327 9814366.7 1897728 5984435 5980719.4 12258746.6 11003637.7 14429979.8 25766483.1 5207687.1 4161252.2 5109980.8 4147796 3221042 5770874.9 20068657.1 1026151.3 13220384.8 3294597.8 7522303 5107873.5 2407101.1 14240137 8500121.2 16297671.3 0 15111590.1 21448987.7 7779843.9 16090852.8 935815.1 1047946.6 6238424.9 1175686.6 8002432.1 4140636.1 7364635.4 5513994.2 710541.4 1941150.7 5731641.2 7659234.3 0 4816721 10736512.7 7431412.1 3832760.3 944743.8 19789509.5 20630016.5 8301703.1 7872025 3743113.1 4221875.5 7140327.1 4851420.4 3294932.3 11461435.2 10117988.7 5183016.8 5370998.7 9199868.2 8255934.8 6036483.1 14463872.9 5670315 3314576.2 6113704.2 3741220.5 6965211 5217775.8 5071220.6 18364992.6 50391207.8 3399441.2 5387979.3 10495209.8 4707271.6 12067392.3 5243751.9 5020867.9 5170055.3 4771196.6 11763701.1 6722633.6 2839478.4 12271003.2 8767141.8 5339470.2 9931622.7 4523153.5 6397222.1 3977902 9388950.7 5350504.1 8768799.1 15983809.7 11274745.4 13891448.3 13059690.1 5854369.7 3414408.8 5305713.1 3643252.4 4147131.8 5524235.3 7957052 8292413.2 6330375.6 4686914 8467524.9 7325083.3 5009075 5630208.8 3474308.8 2354473.3 8122612.5 3754973.4 8464687.2 6816804.8 5576294 11897652.4 2548305.7 5703012.1 11959171.3 5596367.2 13164696 4742962.9 2549690.5 2731213.1 9027015.8 7119014.5 3727385.5 3045864.2 5599998.2 2417265.7 5334380 5337037.4 10422870.5 2444967.5 8884398.1 4968042.2 10632062.2 12980889.2 44679537.3 9107005.1 29835502.6 22754569.3 12059035.7 1117802 15349957.5 33456182.7 7185177.6 3682823.9 5104261.2 5592368.6 7258877.1 8818900.1 5187114.4 8237321 3860367.3 3382778.1 4232841.8 2794187.8 4777538.3 5098490.1 4432798.1 7038362 2880106.8 3656868 1693705.2 13332569.2 1365009.1 5607314.3 6884156.8 12517955.9 3311270.5 10652807.4 8819390.5 645379.7 5904542.4 4941666.1 13740809.4 14298283.2 2488713.9 4373373.3 44780.2 4331229.6 5141221.1 8109106.7 12039292 20832406.6 3439647.1 1847249.4 11424161.1 5284306.2 18098232.2 19935555.4 9240904.3 9377778.7 4764524.4 6271047.7 4298681.3 5492724.3 10424243 5268863.8 5828667.3 3173754.2 9214352.1 10475965.3 4597440.8 19515741.4 8665206.1 7445797.6 2727108.7 3194723.5 2276697.6 5470388.1 6247640 13319058.4 25916746.9 36561983.8 8060875.1 7599406.6 3366054.7 7382679.1 3054143 5484531.2 5033794.1 6156158.7 1573919.7 1700343.8 0 4461896.5 5407905.1 4438027.1 2238733.2 4842366.1 4700018.5 15326044.8 3765620.2 5424732.3 4208946.5 13117474.5 2331692.8 313.0353_71.6 C00130;C00943;C07497;C07752;C11516;C13835;C16699;C19791 IMP;Inosinic acid;Inosine monophosphate;Inosine 5-monophosphate;Inosine 5-phosphate;5-Inosinate;5-Inosinic acid;5-Inosine monophosphate;5-IMP;35-Cyclic IMP;Inosine 35-cyclic monophosphate;Malathion;Alendronic acid;Alendronate;(4-Amino-1-hydroxybutylidene)bisphosphonic acid;2-(alpha-D-Mannosyl)-3-phosphoglycerate;NS 1608;2-O-(6-Phospho-alpha-mannosyl)-D-glycerate;2-O-(6-Phospho-alpha-D-mannosyl)-D-glycerate;2-O-(alpha-D-Glucopyranosyl)-3-phospho-D-glycerate;(2R)-2-(alpha-D-Glucopyranosyloxy)-3-(phosphonooxy)propanoate M+H-2H2O;M+H-H2O;M+H-H2O;M+ACN+Na;M+H-2H2O;M+H-H2O;M+H-2H2O;M+H-2H2O Multiple InChIKey=GRSZFWQUAKGDAV-KQYNXXCUSA-N;NA;InChIKey=JXSJBGJIGXNWCI-UHFFFAOYSA-N;InChIKey=OGSPWJRAVKPPFI-UHFFFAOYSA-N;NA;NA;InChIKey=BOLXAGHGKNGVBE-MTXRGOKVSA-N;NA 313.0353 71.6 4;4;4;4;4;4;4;4 313.1434_246.1 12068829.8 47829915.9 9496862.5 23229411.1 1077339.3 38709233.4 32417897.1 25643266.4 33998842 33009653.7 4496435.5 10041653.7 5718278 35022116.9 11362130.6 38652776.7 34601399.2 28386734.2 15581682.6 9913231.4 12635832.1 9165326 26558808 14871145.8 9604280 18950362.5 18868928.6 7232561.1 11328589.7 52262172.8 23551922.8 48546721.4 17442952 32673223.3 38696142.2 19967713.5 23069965.7 13645137.7 12449914 10434603.9 16140109.6 20655418.9 25182928.9 22878338.2 17492850.5 10474089.1 11021713 4709023 16908177.6 772023.3 7954611.1 21693792 13032088.1 14902904.8 27536505.8 8051239.4 3905576.2 14015636.5 59712426.1 23642750.9 20230296.4 18832964.9 11636327.8 3138880.5 26920067.9 18768896.6 17661142.2 8547457.3 2988281.1 14252282.1 18526770.1 8704922.9 15974628.6 13444735.4 23006876.4 14849075 18290633 24014846.8 22237323.2 14590467.8 8966649.9 17571932.4 9912006.2 20009512.1 49717708.4 17071695 19998117.2 10302615.4 6403660.2 44961463.9 48867468.6 10925411.5 17692251.7 44326620.4 16823500.5 21493716.2 24097910.2 28118643.3 16637943.3 5734962.7 24184349.6 12544531 6700585 2000944.5 30307455.2 13156293.9 1924647.6 17595189.5 43931264 39708571.1 47581134.7 16979475 9193368 1901206.2 41266602.6 19673824.2 40199216 14237526.3 14383953.7 16533030.2 35108572.4 15756739.7 42622308.2 16768904.4 17342374.1 8862601 22481873.7 5966572 9786569.9 21156601 1614682.3 24440317.1 24074158.6 13546983.7 11325722 10206751.3 15229090.3 21630240.3 37277414.3 7593716.6 6857696.6 16952486.9 1909320.6 18418308.9 29317254.4 27411468.2 7026103.9 16952896.8 14818512.4 33896722.2 17208750.4 12388604.5 22493756.3 8078288 15107960.2 36165221.2 18692724.2 7873144.2 7646973.8 165006.5 36730990.2 1825276.1 30590901.7 5393232.4 35831805.1 42118321.7 38002722.9 4296232.2 7004294.2 48476192.5 0 22112684 18285347.6 16361686.5 12953367.5 14456003.6 15455358.4 20864781.8 14570704.8 37393388.8 406336.3 19067245.3 33142490.3 15899397.5 12394569.6 17746871.4 15338251.8 27586613.3 9593100.6 5387598.7 6598011.5 18136018.5 28831433.4 24014632.8 42796948 9209784.8 21757043.6 25256898.7 25397510.5 12803690.7 13040632.1 23547247.9 6070227.8 77932496.4 16229856.6 11006531.4 42296451.6 15537089.8 17634134.6 12657881.4 6304163.7 33453916 38741073.8 8971555.9 10782952.5 22081969.4 10224279.4 13870243.5 23322943.5 8162516.6 38980186.5 20272991.1 22791241.6 30522887.7 13727601.6 8029993.5 23324553.2 15763247 21313682.4 22100330.7 13759499.5 24202683.2 31298336.2 14868813.3 15927702.3 12677711.8 8437939.2 21904666.5 23347029.4 26261997.1 7481623.5 22187425.7 6938698.2 9914010.7 9884977.2 12158567.5 12401945.1 313.1434_246.1 C09136;C10283;C14211;C14935 Montanin A;4-Prenyloxyresveratrol;Butylbenzyl phthalate;Butyl phenylmethyl 12-benzenedicarboxylate;m-(beta-Acetyl-alpha-ethyl-p-hydroxyphenethyl)benzoic acid M+H;M+H;M+H;M+H Multiple NA;InChIKey=FEHGVKWVMWWVQZ-SNAWJCMRSA-N;NA;NA 313.1434 246.1 3;3;3;3 313.1547_31.2 12661440.3 95356624.4 942374.6 1091858.4 45328910.2 11473892.1 9872934.2 7380011.4 11175927.6 23565092.4 5866986.2 6523537.5 15410712.4 4321337.8 5306562.7 18924581.5 3393611.5 9310093.1 26413548.9 15875728.6 7018328 7063571.8 9576063.2 6129208.4 5297357.4 816943.1 1633852.2 93119334.2 6954021.4 11770119.3 5240535.9 7086501.6 8314560 5905345 3678545.2 6850070 7240974.8 6162312.4 16073785.9 15911151.3 12689897.2 12160085 5009719.7 14174450.9 4306437.6 8116922.3 16764232 6183240.1 1195607.3 767296.5 106258056.4 99967942 1361196.1 0 4453066 10847438.7 5565722.1 8016099.8 6216394.6 8528219 9344634.6 11281127.1 18171994.2 5190151.1 47141285.2 8581577.4 15678466.9 9998668.1 9185030 6819423.7 7835397.2 14258478.6 3210244.2 6392408.6 0 0 19130528.3 3597505 3968520.4 9870621.4 3357777.9 9100251.3 3020205.9 28704885.4 3436301.5 4565711.1 2339750.8 7274930.7 11210717.7 15043968.4 6823120 2113981.5 34598909.3 7543081.5 57978282 5407601.9 38402392.9 0 0 102527726 71971200.2 2070261.9 2020636.3 16054416.6 12449114.6 15661302.3 8428479.5 138616830.3 5880460.7 8509757.9 7983654.8 7620062.2 7015271.3 9255017.2 5508847.6 6482662.8 15423487.8 4905576.3 13036262.8 5965157.6 14050653.9 6674526.9 8010896.3 2095531.4 3706484.5 22688099 14912299.9 9739353.9 4618566.5 14294589.4 6234656.7 9084605.2 6945085.2 17052040.3 32986241.7 10853871.6 5327984.6 0 21082711.8 7186864 7097842.6 6562993.5 14727222.8 6207465.9 6765834.1 14744240.1 2364298.1 2853143.9 76715955.4 91308926.9 1825533.7 859642.1 5674143.4 2416913.3 1901430 4944084 39741598.6 4403883.3 6705113.1 4809409 6205707.5 10914255.8 7414697.3 5931058.9 5105035.3 6315430.8 3238324.7 9320260.8 4345277.4 6629898.3 3774765.3 11645048.1 4607869.4 1584886.4 1166885.8 8584665.5 44641477.4 6297893 23825479.6 6050705.8 4092168.8 5551743.8 8657546.2 6833162.5 57596069.5 7909547.3 8752833.7 78619064 5680443.9 6534987.3 12039353.8 9220979.3 6908514.5 46124954 8365185.6 4664235.2 2194359.4 6211387.6 97847953.4 65345698.5 3128117.9 3052251.4 5340919.1 6590478.3 5646618.2 6150034.3 7009637.6 8050388.4 10038214.3 4151800.3 11105093.6 16598327.1 14129391.2 7166854.1 137627160.4 5773028.9 8192396.9 29427500.3 6694519.2 5473865.8 70018448.9 6247464.3 3048108.7 3006387.1 5043547.3 7078835.9 4350413.4 12385601.4 22730040.5 13072051.7 25621297.6 9517313.4 5836300.2 15712786.9 0 19772873.7 18512347.8 6437707.1 3880895.7 7116505.3 6571572.5 5855306.1 11094068.6 3111960.8 3017815.5 60583472.9 15174005.6 313.1547_31.2 C01517;C05570;C08762;C09588;C09589;C09613;C09670;C09918;C09947;C10145;C10169;C10253;C10255;C10699;C11492;C11720;C15032;C15107;C15217;C18069;C18080;C18083;C18717;C19141 Naproxen;Ergothioneine;6-O-Methyleuparin;1-(6-Methoxy-2-prop-1-en-2-yl-1-benzofuran-5-yl)ethanone;Mecambrine;()-Mecambroline;Pukateine;Xylopine;Aucuparin;35-Dimethoxy-(11-biphenyl)-4-ol;Kawain;Kavain;Funebrine;Ruspolinone;Demethylbatatasin IV;Dihydroresveratrol;Japonine;NOPM;2-(2-Naphthoxy)propionic acid methyl ester;Enalaprilate;Enalaprilat;1-(4-Methoxyphenyl)-3-(4-morpholinyl)-1-propanone;4-Methoxy-3-morpholino-propiophenone;3-Methoxyestra-135(10)16-tetraene;4-1-Ethyl-2-(4-methylphenyl)butylphenol;3-(p-Phenyl)-4-(p-tolyl)hexane;N1N5N10-Tricoumaroyl spermidine;Osthenol;Demethylsuberosin;7-Demethylsuberosin;Difenzoquat;Pindone M+2ACN+H;M+2ACN+H;M+2ACN+H;M+NH4;M+NH4;M+NH4;M+NH4;M+2ACN+H;M+2ACN+H;M+H-2H2O;M+ACN+Na;M+2ACN+H;M+2ACN+H;M+NH4;M+2ACN+H;M+H-2H2O;M+ACN+Na;M+2Na-H;M+2Na-H;M+ACN+2H;M+2ACN+H;M+2ACN+H;M+ACN+Na;M+2ACN+H Multiple InChIKey=CMWTZPSULFXXJA-VIFPVBQESA-N;InChIKey=SSISHJJTAXXQAX-ZETCQYMHSA-N;NA;NA;NA;NA;NA;NA;InChIKey=XEAQIWGXBXCYFX-FPLPWBNLNA-N;NA;NA;InChIKey=QNLYZTMYRVYPMN-UHFFFAOYSA-N;NA;NA;NA;InChIKey=LZFZMUMEGBBDTC-NIPBAURFNA-N;NA;NA;NA;NA;InChIKey=RAKJVIPCCGXHHS-UHFFFAOYSA-N;NA;NA;NA 313.1547 31.2 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 313.1623_20.7 7547163.1 7854193.7 0 0 3313263.3 12341406 33010274.6 17189673.7 4293730.2 0 4591396.1 680023.3 8781092.1 302542.2 15533751 776266.2 0 6480258.5 17224178.3 4703951.9 1069079.3 10079367 27088095 0 10259352.4 0 404051.8 9760347 10350918.7 3750207.8 0 15334565.4 9146618.7 0 7001706.8 8040283.1 2992933.8 8669968.2 13532980 16213624.8 4585457.5 10045345.3 13400093.9 4577412.6 716873.9 19115811.3 661586.4 10300277.3 0 0 5168789.9 4892855.6 1584865.4 965453.3 7091405.2 23449165.5 2414799.2 1047760.6 6865441.3 3431194.3 5287673.2 6489176.8 23948091.6 7582811.7 6348064.2 8950625.1 1025730 7298602.1 6773444.1 3712189.3 6387312.6 4368684.4 4702989.6 42497078.1 1869291.7 1499700 5449963 5295931.4 2715706.3 3930977.1 4387613.2 3449075.1 5091780.7 4160525.3 1693593 3037921.5 2903211.2 4628081.9 4003717.5 2790270.9 17279693.2 1922610 14372520.8 39719716.6 4710701.7 3019768.4 9675887.1 981012.6 1418814.1 6133611.7 4201650.9 594741.4 597086.2 3515541.8 2181501 647123.8 673964.2 642425.8 3223108.9 6611810.5 4262616.1 16413327.6 6326880 5418562.5 721808.5 21325222.1 3847464.1 6399351.5 4779541.1 3641668.6 7052249 5845624.9 7601007.4 635165.9 1200018.5 13676637.6 5319276.6 5828568.7 2356244.1 696481.7 7493766.6 35660156.6 9631196.4 26576433.4 5972015.3 33887598.9 3011380.3 648784.5 4305334.2 701325.1 1438500.4 25836695.2 684458.9 8349411.3 712211.5 12973089.5 1127377 895213.2 6510206.3 5161277.1 0 0 1537933.3 0 77516 11448197.9 3744915.9 6141233.9 3972425.1 8369235.4 28848638 10815200.6 3429386.2 3548479.5 1596389.6 38354119.5 0 7245507.4 6079708.4 5297631.7 3599302.4 3132286.3 27396808.4 0 0 10001539.4 0 7547241.1 5686882.7 8006550.9 5538618 29595544.9 8559878.5 8039802.1 0 14429187.2 3552400.2 3629170.8 5203445.6 13732932.6 11950123.8 8535618.9 5139713.3 0 5610072 7730750.8 3828204.7 4175443.7 6866384.9 5547000.2 4706331.1 311780.1 773041.6 2702213.1 23251897.7 433006.4 8374280 4784691.6 11315192.8 1796586.4 386895.6 380549 1155571.6 3836861.7 1094529 6539212.2 9744120 339420.5 2952792.3 22733013.1 3501582.9 8575286.4 335685.9 5465316.6 352923.4 35622654.3 3636452.4 2948120.2 4979815.9 15732860.2 402367.2 16153889.5 2146166.1 5609064.5 7162470 6174644 2992261.7 38945023.4 4464198 4600160.2 17502233.5 4036603.8 3231077.5 961330.5 5487673.7 7356273.6 6267225.9 313.1623_20.7 C06173;C09550;C09611;C11787 Thebaine;Isothebaine;()-Pronuciferine;Nalorphine M_[+2];M_[+2];M_[+2];M_[+2] Multiple NA;NA;InChIKey=WUYQEGNOQLRQAQ-UHFFFAOYNA-N;NA 313.1623 20.7 2;2;2;2 313.2195_26.1 0 0 0 0 0 3632195.5 0 0 0 7266437.3 3308902.3 0 0 0 345832.4 0 0 0 2853792.9 1339643 0 4368897.5 4913653.2 0 1125853.4 9079670.2 0 1402004.3 8973050.9 0 178899 0 1323909.9 0 0 3788232.6 0 1758321.2 781408.8 2058152.2 658948 4120471.3 5550872.5 1095200.8 8568282.7 4138748.3 809115.4 2591962.2 0 0 3135103.2 3227945.9 6000098.1 10062325.9 3395556.9 2223916.4 0 1174644.3 1000278 1947578 1816914.9 2571737.7 549261.1 2152632.5 1650497.3 5078905.2 595124.5 2886326.7 1726202 3508732.3 4504062.1 2949578.5 1428313.8 2689775.7 14740591.4 0 2191576.2 0 3086627.6 1660239.6 2989766.4 1768748 3882579.5 3375845.9 1650121.4 866775.4 932362.9 1116642.7 2628518.5 2410557.5 1322520 1657881.3 4004759.4 2874463.1 4100800.8 3583082.9 2912205.2 4045370 0 8152502.2 0 0 5096201.6 1778272.4 2474145.1 3090904.8 1977099.1 2962149.3 1896854.1 1481778.2 2696266.5 979709 4947826.7 1674906.9 0 4179870.4 3071424.6 4486727.7 2573617.9 2669372.9 1451730.8 3130305.7 1549727.7 0 1211024.8 3429608.5 2832230.8 1095786.4 3621843.9 3156134 1373355.8 17140241.3 3802867.9 2044068.5 1262936.4 8617287.7 2312152.5 0 2612862.9 3071479.3 4786494.7 2737941.3 1546209.9 0 5212990.7 2492590.8 5284364 7632389 0 9291081.8 1575202.9 729222.8 9182636.2 0 3910260.8 1409218.4 5264267.5 1287807.3 2264613.3 6012266.1 1673026 1001853.4 0 1560989.8 2082305.9 2399835.2 7461963 5384738 1419262.2 1286025 1244412.1 1879694.6 1681022.4 0 0 1106899.7 0 563428.3 8612566 3073217.4 3727246.9 1565913.3 3017422.1 0 3795759.2 1548849.2 4112314.1 1819804.8 1400630.7 0 774447.6 1281281.2 2888703.9 2875212.4 10378120.9 1294229.2 3835831.8 0 6554810.4 15204697 0 0 2045819.8 1537093.3 3261851.9 3401602.7 4769616.3 1522169.3 2231353.3 2508875.1 2461493.7 1628285.1 8434374.2 1853181.6 3519867.2 2406828 3053416.1 3832206.8 2075223.1 1675040.1 2545771 2734356.3 9299139.4 0 1214460.4 2924045.2 1768488.3 2587971.3 3115824.6 2946433.6 5878179 1728182.8 1656787.4 0 0 2517568.4 2584925.2 2564939.9 1165326.4 2014552.1 5061885.2 2140822.6 1739029.1 0 0 0 1046914.5 313.2195_26.1 C01176;C03027;C03205;C03747;C03748;C04108;C05475;C05478;C05487;C05498;C10838;C14598;C14654;C14881;C14984;C14995;C15132;C15154;C15364;C15409;C15685;C16780;C19726;C20218 17alpha-Hydroxyprogesterone;17alpha-Hydroxy-4-pregnene-320-dione;Pregn-4-ene-320-dione-17-ol;17alpha-Hydroxy-progesterone;Testosterone acetate;11-Deoxycorticosterone;Deoxycorticosterone;Cortexone;21-Hydroxy-4-pregnene-320-dione;Desoxycortone;DOC;11alpha-Hydroxyprogesterone;16alpha-Hydroxyprogesterone;16-alpha-Hydroxyprogesterone;20-Hydroxy-3-oxopregn-4-en-21-al;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;11beta-Hydroxyprogesterone;Turricolol E;3alpha17alpha-Dihydroxy-5beta-pregnane-1120-dione;17alpha-Hydroxy-11-ketopregnanolone;12alpha-Hydroxyprogesterone;12alpha-Hydroxy-4-pregnene-320-dione;17-Hydroxy-3-oxo-19-nor-5alpha17alpha-pregnane-21-carboxylic acid gamma-lactone;17-Hydroxy-3-oxo-19-nor-5beta17alpha-pregnane-21-carboxylic acid gamma-lactone;3-Methoxy-16-ethylestra-135(10)-triene-16beta17beta-diol;11alpha12alpha-Epoxy-5beta-pregnane-320-dione;4beta5beta-Epoxypregnane-320-dione;15alpha-Hydroxyprogesterone;15alpha-Hydroxypregn-4-ene-320-dione;17beta-Hydroxy-A-norandrost-3(5)-en-2-one propionate;Protomycinolide IV;Jasmolin I;15beta-Hydroxyprogesterone;15beta-Hydroxypregn-4-ene-320-dione;Cannabielsoin;Cannabielsoin A;CBE M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-H2O;M+H-H2O;M+H-2H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-2H2O;M+H-H2O;M+H-H2O;M+H-H2O Multiple InChIKey=DBPWSSGDRRHUNT-CEGNMAFCSA-N;NA;InChIKey=ZESRJSPZRDMNHY-YFWFAHHUSA-N;InChIKey=BFZHCUBIASXHPK-ODYOLWGQSA-N;NA;NA;NA;InChIKey=XWYBFXIUISNTQG-XPYNSANSSA-N;InChIKey=JNHJGXQUDOYJAK-IYRCEVNGSA-N;InChIKey=XEFVQCSDIKHROY-CAPFDLLWSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 313.2195 26.1 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 313.2371_26 17868404.2 35897551.9 110126092.4 102607966.4 9614552.4 10734806.4 6465878.6 12012538 13949331.8 18851169.2 7799572.2 7318203.2 5825968.3 2056397.4 5381893.8 4684272.9 5387593.4 10203149.1 8911882.2 11657751.1 6369619.5 8679220.9 5468767.8 4612534.4 6447194.5 117352966.8 116235669.7 6468302.1 9844664.2 7304841.4 5277012.3 10046948.2 8758775.6 5988068.7 3626355.2 6763282.9 5930803.8 6500280 7266919.4 6655576.5 20702260.9 7681875.2 8351143.8 7732133.7 15430900.7 13083756.7 5123185.5 8692582.4 109134368.9 104369011.6 39886580.6 35689392.6 107445176.1 108781988 7586999.1 4261668.8 5484406.6 6409424 7727276.3 18114081.4 3772001.7 9512237.6 3968667.4 8813269 4023875 9127174.4 9760768.4 6505031.1 10914583.8 9891746.7 8698087.5 6952500 8170035.6 6775117 113469652.4 108623621.3 4104152.1 8466695.6 3628270.7 7133921.8 4679007.3 7262690.4 6938664.2 5240440.8 8472514.6 8750001.9 7378931.9 6492036 17822328.8 6502541.3 5796299.1 4830197.2 5871839.1 5595509.3 5942767 8310826.3 15036943.5 106505381.4 101423822.9 38206317.5 36578241.4 114144471.8 117184301 12513616.8 8333758.4 7193780.1 7889138.7 3521597.3 8652961.2 8162124 8748207.4 10563818.1 9264757.7 9965525 11861594.5 5041265.4 7483537 7316680.8 8795041.9 12093276.2 11864996.1 12267668.6 7911168.6 116107763.9 5693629.3 7597618.4 7999983.4 7516663.5 7623573.6 5539773.2 3997060.6 15136649.8 6541631.3 12882198.4 5991553 7485427.9 7443513.7 3419733.3 14771283.4 8133720.5 10734460.4 5673984.1 12426503.1 3927122.3 9591565.3 6656822.1 113341513.4 110054254.7 49419974.1 39629663.8 135608591.5 84581988.5 7310386.1 3788062.8 6105276.9 6105056.8 6153854.6 9259136.9 6808904.5 10840392.1 13844897.3 8812087.4 5627905.9 9719973.8 4763628.9 11025673.5 7734931.5 9617966.4 17817971.7 4831003.9 7548058.1 7613297.4 8981362.6 133684492.1 94430266.9 7821758.1 6245533.5 5739058.1 6075189.4 7087221.8 20355139.1 4848526.9 6340093 5658045.1 15701372.2 8688083.2 6290771.5 7325469.3 4531106.5 10925301.5 6651994.2 7727294.1 9310525.5 14384534.9 5689084.7 5340061.9 109330228 84124383.5 38541959.4 39452627.6 112784113.7 106848186.5 5935532.3 28304691.9 3960519.5 5541928.1 12917138.2 6433949.3 2267032.2 3202123.8 9148777.2 15833589.4 8144115.8 8566361.3 1968509.8 4711101.9 10943036.2 2104785.3 10253744.3 5804496.2 4676168.9 7370249.4 107595262.2 101345376.8 26550394.2 6377821.4 5381859.1 5723740.7 1910460 16086367.7 2651290.4 19311457.5 6201859.5 1969332.2 0 4465737 8963513.8 4255475.3 4613790.5 7619904.2 2673358.1 8780574.3 8372911.8 101900139.9 100619611.8 41608141.7 21418026.2 313.2371_26 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-H2O;M+H-H2O;M+H-H2O Multiple InChIKey=MDIUMSLCYIJBQC-MVFSOIOZSA-N;InChIKey=NTVFQBIHLSPEGQ-SYMVGPSASA-N;NA 313.2371 26 2;2;2 313.2737_26.2 79721468.4 88628970.4 102793022.2 98003200.5 140838349.7 149957320.8 108039887.5 163777199.2 184696000.9 263214448.3 144447350.4 175719557.5 177710957.7 139753855 156586344.4 204815141.8 165539497 205609562.3 226640411.4 263060492 331250116.8 237651356.2 134176932.2 200684912.4 240342218.3 140417754.4 131488612 242710436.5 222535696.6 156443795.8 253411276.6 164936907.1 222097833.7 275942635.1 145283876.5 195258351.9 268270278.4 249405293.6 151896968.1 205282656.2 135887593.4 203621435.8 250837079.4 213053640.9 222905044 167757374.3 245447997.3 125425655.1 152485802.4 152070581 132549232.4 99273190.2 113025128.3 112019693.3 201771802.1 144188031.9 254955420.1 261904932.8 121129066.4 200852296.4 160154811.2 240430238.6 149296413.2 190748491.3 167451327 281524133.8 118394846.4 180651017.3 207052044.9 290208826.7 233420210.4 239188619.4 163915609.3 237142118.4 140163775.6 127649034.7 128779547 187678662.2 242412199.7 277570817 172716949.4 165354268.3 194926428.2 163349253.9 160107144.4 101590286 184230771 141233835 236758453.3 217437881.5 151288554.5 219527610.7 188273043 183290059.2 212805334.9 217585401.2 311964880.3 130601411.9 116187639 98299504.1 72518534.6 101813668.3 106510280.4 164246010.8 305930611.3 234685589.9 195395402.2 183120903.4 250503842.9 243771852.2 157821167 189033534.4 183382195.7 177147418.9 254798207 151183005.2 207457583.4 180655683 224743709.7 219967486.6 141722009.3 228748985.4 189481690.9 103696935.7 213104789.1 254285380.5 151784349.8 179442287.8 220318907.6 196538311.7 149723678.2 246929327.8 167255630 213002257.3 228862330 260121957.3 196142304.6 39353855 215520631.3 204421703 164820931.4 213044820.5 139459458.4 142745688.6 193074863.6 222312472.1 76295990.1 75039194.7 114003912 89253585.9 64291707.9 88553068.3 210764253.6 154675581.3 164979831.5 170445893.8 233295209.9 186495254.1 187437019.1 235126675.1 165790423.9 157644766.3 191818502.1 331053648.5 186214573.3 239981472.5 253498502.8 235554556.5 196450335 202062598.9 225517498.9 168450712.4 158866186.4 116838643.7 143155112.4 164647333.9 293086827.3 163661762.6 271779594.1 171471388.1 200835353 156087251 202285272.9 255060432 255987998.5 220010149.2 205251572.2 192778315.7 149373814.4 213229016.2 139205696.4 196181613.2 207377996.8 240305549 300906079.7 168228082.3 105979179.9 91810046.1 112178638.6 137007366.1 115101119.5 103013587.7 220407665.1 193292063.7 138397651.5 212693126.9 190747959 174182955.8 148207716.3 272137023.4 197438082.2 201425661 164757895.1 171924943 217406596.3 184897985.8 248748337.4 204871342.7 228640105.8 203063333.5 268883417.3 174051155.4 77954823.9 77440065 179981557.8 181835986.7 168724541.9 167582235.8 250407223.1 202304575 286943479.6 232925428.8 171887686.3 192448584.9 49767687.5 200171326.6 138535350.8 189844688.2 199641008.7 221038313.6 154335093.9 230905447.4 200692413.1 82019858.7 71250689.4 120538196.8 205745832.4 313.2737_26.2 C05414;C19765 all-trans-Phytofluene;159-dicis-Phytofluene M+2ACN+2H;M+2ACN+2H Multiple InChIKey=OVSVTCFNLSGAMM-OUOOUFEBSA-N;NA 313.2737 26.2 4;4 313.9023_272.1 2357118.2 2461866.4 2267157.3 3458484.4 2171637.3 2719335.9 1684176.4 2487961.4 403315.1 1780425.3 1020760.3 2825338.9 1403632 2268154.7 1567104.3 1669976 1767469.2 2439584.1 2638903.7 1628385.9 3141112.5 2048729.3 1199188.6 2459784.7 2637105.5 3160753.8 2134995.2 2302626.8 2480301.3 2190288.8 2144070.5 1730965 2805891.8 2627743.7 2989923.6 2894379 1808357.2 1191014.9 3289405.1 2572487 2374539 3285244.8 3521007.6 1869892.3 3481139.7 3463547.5 3653128.9 3596054.1 3150593.7 3959795.5 1852813.7 719239.9 0 0 2090288.8 2596961 2769276 3129115.6 2619056.2 1689033.9 1798166 2636031.7 1621988.7 2491119.2 2430527.3 2151794.2 2861840.2 1528978.3 2660159.5 2597580.5 3156193 2098104.5 1806353.2 2895280.8 1370372.5 1229727.8 2070135.1 3026309.1 3312983.6 2828432.3 2697769.2 2087146.1 1942577.4 3396563.6 2113488.2 2884772.5 3302940.6 2147884 3712763.9 3647947.9 3260798.9 3099341.1 3484325.9 1658309.6 3712741.3 2493135 3110211.5 1465909.9 1242825.9 1083038.2 1084369.2 1457839.5 1355251.3 1801817.3 1622118.5 3175406.7 2894281.1 2334472 2878732.5 2764817.9 2750645.9 2273665.9 2651460.5 3163649.3 1984496.2 3293338.6 3256865.5 3812414.5 3255553.5 3368884.4 2266826.8 3486545.3 1929328.3 1779188.3 3200529.6 2648752.4 658217.4 3194475.6 3516355.6 3064285.8 3338803.4 2416664.7 2790222.1 3046399.6 3212369.1 3024792.4 1608670.1 1488650.8 2739624.6 2809667.1 2608936.3 3097557.6 2968495.5 3049353.3 3070774.8 766297.6 1307516.7 1295364.3 0 1633737.8 1478365.7 3505695.5 1246433.9 3561244 1786399.1 2778676 2932986.9 2595199.9 3244056.8 1989177.5 2845938.1 2749974.8 3062550.4 3546563.4 2960392.1 1733172.9 2368249.8 3007158.1 3305489.4 2101430 3720364.4 3094375.7 2587095.4 2618030 3138880.4 2281970.6 1969128.2 3263003 3449393.8 2748866.2 2241576.2 3360090 2095837.6 3389718.7 2950369.3 3003865.5 2937347.1 3225632.2 1594807.7 2932053 1857494.8 2782589.7 2188097.8 2607349.2 2066547.5 1450784.6 1115212.7 921661.5 372149.8 1166232.1 1332252.3 1292532 2854656.3 1056065.8 2941453.7 3037177.4 2183757.7 1931783.9 2107603.1 2513843.7 2342888.9 2055839.8 1884614.8 2916833.1 2994430.3 2537365.4 2992480.6 1245820.5 2290491.7 2359256.1 3187857.1 2779517.9 1552491.4 1144823.4 2855595.7 3375299.9 2488869.7 3236822.9 3624972.1 2540732.4 2620060.1 3228561.3 2143805.8 3020711.3 1051022.9 3777346 3282254.8 2377300.8 3977862.9 3509546.8 3632024.1 2048116.2 3610691.3 2015831.4 1883860.5 1474798.5 2712202.3 313.9023_272.1 C17098 Lanosol;23-Dibromo-45-dihydroxybenzyl alcohol M+NH4 Unique NA 313.9023 272.1 4 313.9358_68.4 2601563.2 1757324.4 2250130.1 2236977.2 2453649.2 2633492.7 2007783 2621306.5 3384043.6 3222341.9 626705.6 3538314.1 2870441 2827927.4 2526242.4 3235861.4 2810494.7 3075732.6 3293460.6 3292752.7 3358119.9 3312523 2868250.1 2105086.3 3323863.7 2378968.4 2322569.4 2414437.8 2922956.9 2246651.3 3119690.2 2679127.5 3273414.5 3361077.3 3557631 3023396.2 3332137.1 3341813.9 3004340.6 3507345 4464195.1 3306037.5 2626672.8 2810812.6 3271150.2 3038308.8 3109633.1 2350951.7 2369748.7 2528910 2108926.1 2226838.4 2005017.3 1983433.4 3587397.3 2839524.8 2745376.6 2759973.4 2520331.7 2412417.3 2582903.1 1414597.5 2518044.9 3153598.7 2573577.9 3384986 2651468.6 3092443.1 2643017.5 3841580.5 2480351.7 3364750.3 2567283.4 2778526.4 1752252.2 1766088.6 4207530.4 2701288.1 3210635.6 3302485 3494898.8 3061186.3 4030248.2 2891119.6 2778582.2 2819741.8 3185449.7 3491198.9 3179523.4 3206580.7 3296677.7 3280874.5 2787766.5 2712270.3 2577986.5 3111195.5 3129348.1 2156821.9 2191147.9 1739829.2 1659344.1 1317546.4 1776226.1 4575397.7 2655184.7 3102118.2 2924362.8 3265127.3 3020318.2 2585336.8 3415677.9 2894256 3022074.7 3134608.7 2503609.1 3173288.8 3493755.8 3742052.9 3097995.9 2772331 2407321.5 3043741.4 2577409.9 1863893.1 3431704.3 3070541.2 3755605.9 3014036.2 2656177.1 2443272.2 3130255 3004685.1 3045751.7 3300906 3142669.2 2995151.7 2685189.3 0 2495879.3 3194212.4 3091013 3545244.8 2553425 2756474.5 3310672.5 3213114.4 1790423.9 1938283.6 2724407.9 1579374.3 1753087.8 2322638.6 2188149.4 3388723.5 2162783.9 3586884 2447814.6 3186538.4 2967703.8 3397764.4 3113706.7 3096210.1 2711845.3 3158597.8 3524897.9 4088550.3 2964061.1 2618602 2383993.7 2317519 3162015.5 3419882.9 3453776.5 2088299 2678289 3112567.7 2981888.6 3367309.3 3329978.4 3249522 2414880 3983187.1 2449932.5 3346636.6 2636034.9 2507449.3 3572430.5 3457329.8 3230631.1 3273594.7 3669710.7 2497876.8 2685383.8 2314947.6 3454433.8 3351673.9 2589636.5 2469179.3 1640158.8 1663862.9 2164919.4 2061166.8 3302827.4 2520175.2 3396352.1 3212923.9 2819475.6 2327281.1 2843588 3293763.7 3731824 3017865.2 2885537.3 2798244.7 2719968.4 3385318.8 3185622.3 3214562.5 3306015.3 3252792 3391488.6 3164523.1 1979934.3 2032482.6 2585676.3 2668443.8 2883096.1 2843717.3 2797633.4 3471029.8 3103170.5 3143688.3 3677384.8 2751778.5 821949.1 3749660.3 3234223.1 2966449.2 3585369.1 2424399 3515681.8 2911566.3 3634308.5 2538648.5 2399673.6 1967369.8 3403138.5 313.9358_68.4 - - - - - 313.9358 68.4 4 313.9606_288.8 0 1003467.6 926977.6 0 0 0 263840.8 788315 0 0 0 1544918.7 1064266 1179189 1258092.6 1324406.7 681318.4 0 0 1630393.7 1120087.1 921020.9 723982.7 927567.7 0 1695138.2 0 692333.6 1416750.5 0 1406743.7 880476.2 1359232.7 1672266 0 1756045.6 1592960.7 1014509.2 709526 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1558529.4 0 0 0 0 0 0 2023737.2 0 0 0 0 0 0 0 0 0 0 0 0 0 852555.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 609449.6 0 0 0 1597847.2 0 539118.1 1685389.6 556124.4 830497.8 1245023.8 0 850961.9 0 0 1272677 1031146.9 629529.2 1004262.9 0 0 0 0 0 0 0 0 1157927.2 0 0 863934.4 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 1624139.7 0 0 0 0 0 0 0 0 0 0 0 0 313.9606_288.8 - - - - - 313.9606 288.8 4 313.9934_88.9 0 0 0 0 0 524612.2 0 476266 947194.8 693405.1 2918081 0 809500.4 416976.3 750727.9 498984.7 499604.6 426650.1 465508.7 525685 690789.4 535090.2 588515.9 0 580171.5 0 0 559773.8 0 526648.2 366209.9 406958 0 367156.4 0 497994 456406.5 991381.9 437730.9 0 495114.2 406791.4 782961.4 0 0 1112933.3 0 0 350224.1 0 0 0 0 0 0 0 0 0 0 0 446254.7 1685624.7 1042745.7 0 0 0 0 412009 0 419566.7 0 0 0 0 0 0 0 0 0 0 0 0 406269.5 294895.1 0 0 0 0 0 0 477860.9 0 0 426992.2 372031.3 0 0 0 0 0 0 0 0 0 0 0 0 0 450364.4 0 446349.6 424681.6 0 0 316276.8 0 0 0 254788.9 0 0 0 0 0 0 0 0 0 678334.9 0 406990.7 0 0 0 0 569529.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 574169.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205823.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396418.1 225936.6 1036502.1 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 1031660.8 0 0 0 0 0 0 0 1646177.2 623640 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.9934_88.9 - - - - - 313.9934 88.9 4 314.0174_104.5 424467.4 0 0 0 400316.3 457419.9 0 0 411230.4 893392.1 0 0 453828.3 563735.2 0 786721.4 470845.8 539363.1 190850.4 553667.8 622507.6 1453962.8 663008.1 0 988959.1 0 0 753791.7 897667.9 476937.6 0 703966.7 2110187.2 595566.9 0 0 0 0 0 2199739.8 1411698.5 998423.4 839962 1374790.9 1025582.5 894603.2 1187091.8 1327361.9 603989 0 0 0 0 0 342821.4 543779.1 1565590.2 518014 1477031.5 0 1016201.6 703844 247420.8 865095.6 899708.6 1547469.3 1583157.5 820873.3 927237.1 308200 0 1226923.3 641068.7 1641162.1 0 0 0 393709.9 1285076.5 210527.3 1176830 440938 1698041.9 172002.2 794984 409629.8 637522.9 1367615.8 331604.7 998000 851528.9 472052.1 1135065.9 805496.3 647918.9 1138880.5 711207.5 0 0 0 0 0 0 905258.9 0 964818.9 905437.3 401907.7 975589.9 1119337.6 1493374.3 564432.1 594458.5 990560.6 840786.9 593536.3 729843.5 1500529.5 607522.5 736947.5 620696.4 677654.2 652301 0 528094.3 653902.5 1294284.6 884237 1002679.5 936151.7 1033177.8 999284.8 554833 586151.5 777613 1038015.7 696355.1 3560725.4 858395.6 1011647.5 979511.7 971445.5 492676.1 753692.4 577686.8 734913.1 0 0 0 925456.8 0 1014987.5 387182.6 173834.1 725445.8 706424.8 1212407.6 1105859.2 789664.5 1434642.4 1414337.9 1181101.4 888010.9 1918825.7 1585062.7 412898.8 953653.3 1688800.3 0 1375150.1 1302019.7 79115.8 843280.1 0 477591.1 918452.3 1138725.5 338096.7 744509.3 840880.1 1137707.7 0 266066.2 928415.8 68606.5 1107552.2 975306.6 1035808.7 663995.1 417307.7 949856.5 978862.4 960528.4 25693.6 1266753.1 994539.8 0 0 0 0 0 0 0 2272937.8 900822 347709.8 810111.8 922859.7 1690903.4 760404.8 757314.4 1244693.5 1139663 1059641.2 1049192.3 614961 1057180.7 457314.4 441104.4 1239357.4 1590164.1 0 0 0 519311.5 743175.7 636785.2 171061.8 819156.3 518877.2 407702.2 494112.9 1095350.2 1224641.3 0 1370456.1 1086098.2 458248.3 882968.9 1026687.6 590110 72150.8 881386.4 0 0 0 1134716.5 314.0174_104.5 - - - - - 314.0174 104.5 4 314.0308_69.3 819866 777719.5 663363.8 538517.3 0 0 0 0 1194578.7 874129.3 0 0 0 0 0 2664438.1 763734.1 0 3115932.2 1126088.2 1813586.9 0 807775.7 0 1246307.4 2486568.2 0 262455.5 2601376.2 0 0 0 0 1671486.7 0 0 0 465303.4 1054014.7 0 981519.5 765700.5 0 975729.9 862751.5 893241.5 640680.1 1086168.4 627089.6 753446.5 2263190.4 0 0 0 510601.6 0 584306.4 1080713.9 0 0 1568974.6 0 0 4035350.7 1747239.6 691394.8 2039519.7 292756.7 953588.2 1895693.4 0 742054.4 896973.3 2524090.2 549307.2 0 0 981555.9 1627883 962863.5 2386822.2 1560905.3 1734876.7 0 707883.2 1323161.2 262906.9 762392.2 1042209.5 528566.5 1298633.5 1175978.5 1687902.9 461086.6 0 1648641.9 812879.7 1034427.6 345743.5 0 0 402039.5 0 999503.5 1720504.4 1390237.3 1888561.5 792681 1493780.8 1403302.5 510983.8 941474.3 1831694.3 1186268.2 985741 1208969 779378 0 1905794.1 313369.9 463055.6 1294368.2 563773.6 0 943240.7 1511222.2 0 1581860.3 0 447927.5 519270.8 537536.3 1375685.2 978289.7 2750033.2 351149.1 814270.4 0 2177428 1327861 1482874.3 1400920.2 1036335.6 2939995.2 886733.3 2130715.3 0 0 0 0 0 0 0 2740490.4 0 0 779946.1 1322433.7 1203127.2 1141337.2 4442023.1 1029195.1 0 0 0 3168260.5 1151528.9 0 1244937.7 0 0 762756.3 895907.2 0 0 0 0 1314995.5 1037277.3 1694031.2 1320424.8 791216.2 0 2826950 844683.8 0 1045207.7 1278737.6 826083.2 1209824.3 878124 665511.9 691790 840435.5 978839.7 1230699.7 0 0 1438137.6 0 0 0 820887.6 0 1295872.5 411455.2 1342599.7 0 1127627.6 204696.6 2227868.8 1859569.3 926868.1 753357.5 342625 2124440.2 929409.3 3470194.8 490285.8 740928.9 1096743.9 1564068 0 0 0 1069989.3 0 0 0 962185.9 939156.6 1881633.6 675003.6 0 0 1354773.6 2204388.1 986774.2 432012 1617976 604282.6 2867482.3 0 668105.9 572769.1 1891037 1647262 314.0308_69.3 C16840;C17168 Eudistomin G;Eudistomin H M+H;M+H Multiple NA;NA 314.0308 69.3 3;3 314.1038_296.9 0 922648.6 0 0 73241.9 0 0 0 0 0 599828.6 0 0 0 0 0 0 0 0 853064.4 0 0 1386645.7 155933.5 0 0 0 0 558916 26485.9 0 0 0 0 0 0 0 0 0 0 0 0 0 123059.8 0 0 530325.1 0 0 0 1415545.6 338710.9 1403982.8 0 0 315712.8 0 0 254202.6 381311.2 548409.6 637567.3 933021.2 75929.4 840942.2 261527.8 216929.1 646438.9 647075.9 1078007.2 510058.8 170381.1 93035.2 501031.8 426599.8 784754.2 186234.1 635613.5 324780.8 565014.3 658222.1 1000757.1 964514.7 758761.4 0 241066.7 0 301772.4 316128.3 763087 26263.8 912822.9 0 1063955.2 743313.9 292032 1513259.4 0 3016665.1 232728.6 0 0 0 350039.8 527479 421859.2 409360.1 408845.8 404592 449768.4 0 430815.2 0 361958 413400 0 0 270427.4 0 0 551742 332556.4 260835.8 1689571.8 0 0 424407.7 0 1193321.9 305302.9 0 0 0 0 1455268.4 0 493798 0 573466.8 295253.9 3187907 0 855499.6 1135892.2 352649 399568 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179620.1 0 0 0 0 0 0 0 103058.6 0 0 0 0 0 0 0 0 1073260.2 0 595190.8 0 0 0 0 0 0 0 0 448495.7 0 0 0 0 0 0 0 0 0 1592111.7 0 0 0 541770.2 146837 361505.2 431613.3 304711.7 501234.6 355372.7 287802.8 628615.9 496442.1 720125.5 729831.9 576022.5 558657.2 296191.9 521448.7 118466.8 0 260721.8 298375.2 809337.1 171963.4 394073.3 323233.8 736402.6 391145.5 1806911.2 0 356243.5 0 1316616.9 2438417.6 0 0 0 637506 0 0 0 1557492.8 0 0 0 0 0 314.1038_296.9 C10724 Melicopine;45-Dimethoxy-methyl-13-dioxolo(45-c)acridin-6(11H)-one M+H Unique NA 314.1038 296.9 3 314.1468_216.1 1321354.9 4934658.1 2577469.7 3123338.7 3980225.8 4311764.6 2901984.5 3458486.3 4443591.6 3099879.5 2344241.1 2186702.6 2585965.2 1337503.3 2770963.8 1638622 4915998.3 3858050.7 2845283.6 2831656.7 2911582.1 6519009.6 5445114.9 3874105.3 6089143.4 3163388.6 3621160.6 2224983.9 2851066.8 1697265.1 3156284.1 9887643.7 4307268.9 2641270 4910933.8 5097135.7 1494544.4 3053890.5 4029222.1 3549859.5 1207808.6 4153494.7 4723717.6 3076511 2245387.3 2927835.8 2732648.5 1591414.1 2012992.9 2059111.7 2609614.6 4282955.4 5909514.1 2208166.7 3383364.7 7774822 2995474.4 2908067.4 2928594.9 2173111.7 2570304 1651690.8 907428.9 2565403.2 2750183.5 1929280.2 4204299.1 4646934.5 3387935.3 4398396.6 3177624.8 1935698.7 3595808.6 2273166.7 3168687.2 5406137.1 1604626.6 2585450.6 3022219.4 1826174.8 2637239.3 3189055.2 1538404 2493599.4 6491896.3 1131486.4 2255952.9 2178275.9 2572044.5 3225049.8 1589872.4 3459558.4 3078352.8 2449999.8 6609879.2 4548426.3 2792812.3 4724220 1688872.8 5869992.7 4111142.8 2761947.2 4359024.3 5005133 3720030.3 4068669.6 1357573.5 2401957.7 4691757.6 2903911.2 3297058 2966427.9 4331700.9 3371564.3 2997875.8 4183389.7 1411676.8 3093477 2524592 3316764.6 4633595.7 4090564.7 3074838.5 1682570.6 4823398.4 2114121 1973653.1 4407605.6 4856071.9 3488019.1 4232163.4 1764639.1 1322959.4 2795545.3 1186491 1945564.3 1367570.8 7702281.4 8152101.1 2276730.9 909141.4 3283553.2 2343659.4 2286753.7 1261223.8 3919116.6 3684807.7 3459023.9 5596562.5 7214962.1 3016235.6 6476770.8 4100357.3 3330131.1 2663017.2 3839181.9 6820303.7 3751954.2 3898051.7 2640698.9 4318849.3 1119047.4 3090703.8 747851.8 1973571 5624598.2 3453849.6 2138754.8 3100943.3 7763261.3 3256275.9 2337110.1 4012883.6 3330598.9 2995245.4 1777430 1268427.3 2285004.7 3745242.7 5299857.7 3945879.6 2972631.3 3835265.6 2524398.1 4735221.4 3326589.4 3294741.6 4279334.4 2211410.6 2361640.3 2241106.4 2002892.9 2728629.2 1270291.3 1845084.8 2463641.2 3174279.2 2091262 3158281.6 4213111.1 3574691.7 3116342.3 3403076.7 823348.7 4301604.7 3490017.1 7330237.6 1935519.4 3256384.9 2528926.8 3517385.1 1224768.4 5589668.6 2014051.1 2748946.8 3925232.6 4979748 3341424.6 2022593.6 2183112.1 2981669.3 1964485.6 5033494.5 3778979.2 1803176.9 1411505.2 4512021.4 3108425.5 2124508.6 948495.2 5755515.7 3317607.9 4679238.3 1098416 3146822 4121126.9 1462281.2 1990599.5 2808859.7 6347173.9 4096035.4 2932042.9 2136234.9 1281179.4 2747339.2 4470812.4 2124665.3 314.1468_216.1 C07935;C09176;C11700;C17573;C18022 Orphenadrine;Eseridine;10-Deacetylbaccatin III;Bluensomycin;Red chlorophyll catabolite M+2Na-H;M+Na;M+2ACN+2H;M+ACN+2H;M+2H Multiple InChIKey=QVYRGXJJSLMXQH-UHFFFAOYSA-N;NA;NA;NA;NA 314.1468 216.1 4;4;4;4;4 314.1581_31.6 2075688 18326350 2306698.8 0 8039136.8 3245716.5 1632315.9 980202.5 2075547.6 3970730.3 726237.7 591762.1 3301481.9 659772.4 1332112.6 2940823.4 1446843.4 2065517.5 5547689.4 3817551.7 2459390.8 329121.6 2549298.5 597585.7 1653313.4 7660505 7667110.9 19643175.4 2800805.4 716857.9 809269.3 1291299.5 2050578.1 916338.3 0 571877.8 1634083.3 1443933.9 3087641 3313635.6 1457874.3 1029520 1166030.4 1394958 1222601.9 2205888.6 3590207.3 1022786.1 2727221.6 0 19085662.2 16406786.5 0 0 0 831001.5 685134.5 2068340 3555835.8 1515469.6 2870530 1411414.3 1928462.1 0 7652819.4 0 1526685 3110110.5 233119.1 1262499 1242742.5 1801064.6 0 513784.5 11162285.6 0 2376291.7 0 0 830352.3 995649.2 1299764 0 4722095.3 1765806 610554.9 0 718313.6 1463538.1 3841009.8 1682548.2 6588247.8 5394694.1 692225.5 8797686 249280.1 6874708.9 0 0 19027415.2 13626606.6 0 1947318.8 2877364.6 2797651.9 3015456.8 1222062.1 26834993.3 2282437.2 1702924.1 0 683814.2 1149010.9 1434647.3 4373705.3 692874.3 3681580.9 4441123 2989602.5 1670935.1 2501985.7 532273.7 1546072.1 4143108.6 0 3351181.7 0 1078944.6 2136483.6 2735487.7 723443.6 0 0 2370356.2 5476136.8 3130705.5 898709.8 0 3993550.8 2905060.6 1028618.2 0 3054909.3 1146563.4 1757060.3 1892348.7 0 0 12371097.9 17129221.1 2087803.7 2546461.4 1782011.3 842728.1 0 743933.9 8874037.4 577499.3 1348919.2 1554931.3 397315 918229 995618.4 603726.7 2903581.5 0 825817.6 908610.8 473409.1 1314985.1 772290.3 2546690.4 2701397.6 0 0 455826.7 7879213.1 987551.3 4319561.3 3666614 2010281 2100137.5 966058.6 1525821.1 9867831.6 1106091.7 0 14773358.8 1240808.2 0 1459023.8 1765209.4 1378556 9725857.3 1480823.1 1699317.2 0 0 17831892.6 11496581.4 0 0 1074779.3 2706572.4 1463690.9 1183182.3 0 1785050.6 2360547.3 0 1772489.6 2821501.3 2683176.6 2479199.6 27715268.4 3539775.6 2535150.8 5197444 942269.9 739123.3 12549376.4 2275261.3 0 0 967532.5 1357480.9 0 1769187.9 3888426 2335543.1 4099368.9 1177935.8 3061575.6 2429351 0 3090146 3381323 0 3532545 923452.3 1019310 824131 2002859.8 4053421.2 2525672.7 9957258.4 2347373.1 314.1581_31.6 C09747;C10085;C12012;C14537;C18411;C19542 Vomitoxin;Deoxynivalenol;DON;Morellin;Tigecycline;GAR 936;WAY-GAR-936;Trimethylolpropane triacrylate;2-Ethyl-2-(hydroxymethyl)-13-propanediol triacrylate;TMPTA;Fenpropathrin;Triaziquone;Tris(aziridinyl)-para-benzoquinone M+NH4;M+2ACN+2H;M+ACN+2H;M+NH4;M+H-2H2O;M+2ACN+H Multiple InChIKey=LINOMUASTDIRTM-UHFFFAOYNA-N;InChIKey=COQAPWLZSHQTKA-ZDLGFXPLSA-N;InChIKey=FPZLLRFZJZRHSY-HJYUBDRYSA-N;NA;NA;NA 314.1581 31.6 4;4;4;4;4;4 314.1809_18.4 809503.3 0 1692239.3 1467045.3 439752.1 3344980.8 416005.8 435254.6 1705629.8 2636908 406255.6 445494 393172.7 379462.5 430565.9 427139.4 528947.4 496059.6 0 401300.5 450778.8 547408.4 390034.5 416642.5 991045.6 818534.5 628310.8 13806509.8 2112541.8 764626.8 447135.3 448556.6 0 442239.1 501422.6 433797.4 2534301.3 2097573.4 1274998.6 1327572.2 966469.5 0 2305060.2 348090.1 450262.3 0 0 374905.9 1458927.9 1860933.5 358674.3 366395.5 2000397.9 1643455.1 0 411202 602475 0 0 0 1902807.8 0 0 0 0 0 0 3459125.6 794626.9 3177871.8 1091860.3 770116.7 0 4467795.1 1269906.1 3044168.2 30620.8 0 614775.4 0 285458.9 758998.9 0 388441.8 1025245.8 1178385.8 0 0 1896790.6 0 0 0 1500534.1 3210629.2 0 0 0 3806739.8 5800713.8 0 9853738.2 751006.5 0 0 1900880.6 1756788.2 333288.4 0 480597.7 973241.7 0 0 0 26170.7 492654.9 0 5216783.9 47470.3 2761569 1674694.4 0 79711.8 867871.5 1349894.1 0 2202217.7 0 24516.2 117514.4 2206479.8 105986.5 0 0 0 46896.9 0 0 101191.2 23260.4 69508.1 61998.9 0 1272059.6 846774 106352 1613561.3 812524.3 1306920.9 29129.4 0 1252985.2 551994.6 891801.1 579940 0 732278 2460008.5 0 425761.8 0 0 0 0 1197980.1 0 1353250 5927.1 0 109327.9 0 1076378.1 1239967.8 0 1817088.3 980999.7 0 0 16342.3 3870920.6 0 0 2919452 0 581642.8 7851197.9 0 0 3325780.9 548006.8 5724951 387868.5 528427.3 0 6807693.2 0 0 331112.1 690841 6445655.4 11778628.1 1916221.7 1212922 0 173312.5 0 786520.3 0 847830.6 1771187.2 0 204008.9 450475.5 0 286427.1 0 236060.4 0 4468600.1 574069.1 0 0 0 1552687.5 1212930.2 581611.7 3480252.6 0 429862.2 193361.5 0 2454980.6 217579.2 423450.5 216012.7 253569.1 194204.1 1675272.9 2084385.1 1523939.5 0 178527.9 0 176317.7 0 660326.1 0 2020007.8 314.1809_18.4 C05650;C06996;C11766;C16560 Tetrahydropteridine;5678-Tetrahydropteridine;Fenfluramine;Rivastigmine;3-Hydroxylidocaine 2M+ACN+H;M+2ACN+H;M+ACN+Na;M+ACN+Na Multiple InChIKey=IDAICLIJTRXNER-UHFFFAOYSA-N;NA;InChIKey=XSVMFMHYUFZWBK-NSHDSACASA-N;InChIKey=PMGUCIDDSCRAMY-UHFFFAOYSA-N 314.1809 18.4 4;4;4;4 314.2326_32.1 68709914.9 50557065.4 67510782.6 58306206.5 102119974.5 295692952.8 88720553.8 62446623.4 139082590.2 260144209 60711016 78492104.8 57375756.1 48772074.6 78347070.9 71032330.5 91805000.5 153598787.7 253116462.4 101537710.8 139829125.3 299750668.8 65243136.6 93168409.3 132144058.3 88059304.7 74719164.2 183131167.7 369924076.1 104709533.4 110281624.1 62727797.4 227494686 91235324.2 129578565 147947083.6 225985074.6 154388905.3 49500851.4 101519272.3 87027590.1 185212212.3 164647729.2 78965804.7 191921158.7 282129216.5 114569160.1 66734074.9 77581336.8 60053590.4 70584389.8 54702589.6 104210921.6 103685606.4 290758512.2 64144011.7 33979351.8 159685340.2 78598486.8 99767254.9 96615072.4 185111295.4 53994135.5 160357590.4 131667980.7 275741743.7 63553373.9 106782750.7 84599375.1 187504624 82467918 305114711.4 204248672.2 202983470.4 94266997 101906303.3 115364834.9 195225335.4 75132667 49497807.2 116913632.9 67731107.2 262040449.8 18869337.5 154382755.7 55148461.3 205097329 105995726.8 215648551.7 109506601 80196566.6 60883222.6 58139392 75915598.4 73847158.1 110464793.9 204429557.3 93492886.9 71117501.8 47034043.1 44027698.8 74400635.6 66664134.3 98257549.2 189122909.9 165250469.5 159875392.4 204392625.6 115597202.7 192038855.6 191006111.8 45102561.8 273255240.7 67043709.3 108168172.8 202807634.8 196499386.7 63811011.2 163973969.1 145025436.4 41714637.6 171224254.1 113830481.8 62857826.5 115565886.5 100332555.2 195253530.5 85030539.4 53100835.2 127534522 57592882.9 413590613.9 267988991.2 76111550.3 63610354.5 231150784.7 98964051 83797559.4 124496522 87897839.4 80139843 276113042.4 48829844.1 35393975.5 172625974 137205613.4 100762183.1 95250861.4 65592871.4 56311493.3 83317921.9 55048758.9 135784060.5 52827579.7 176204824.6 56842050.9 119174657.1 72233772.9 81424932.9 149383995.1 157817910.6 87196982.7 66252512.3 106450232.4 194261003.1 418485149.4 139539781.9 158053728.3 118029476.4 87940922 74462100.9 182746192.8 80939622.7 105693470 55417311.9 41044523.7 89790151.3 36190101.7 304265487.3 178498872.1 242893503.3 127862368.9 125068635.4 140450812.2 162807962.8 96294158.5 289950010.8 172701555.3 133616827.6 99201277 70462829.3 68857704.2 237025242.1 183521204.8 298581927.5 105381288.1 115891707.2 82808141.7 47235277.1 40609244.6 68440774.9 82859337.9 184204383.1 129181239 120449127.7 145309357.6 173878231.8 94976425.7 203549221.4 182310610.9 74547224.9 146227969.2 287102637.9 57123851.4 194110304 58660449.2 334956325 230061003.7 108927957.6 217038921.7 114240960.1 220645503.7 94836626.8 65735122.6 86959044.7 172539654.4 91870387.1 149301379.6 61760305.2 87756289.9 325013004.4 149134956.6 57540453.8 72245629.7 66403322.2 140260526 127684354.8 76398343.8 234978073.6 87019996.1 33492044.2 79859566 73134122.5 38913033.2 29631940.5 36763925.5 105218110.5 314.2326_32.1 C04203;C07430;C11993 NN-Dimethyl-14-phenylenediamine;NN-Dimethyl-p-phenylenediamine;p-Amino-NN-dimethylaniline;Phenelzine;10-Deoxymethynolide 2M+ACN+H;2M+ACN+H;M+NH4 Multiple NA;InChIKey=RMUCZJUITONUFY-UHFFFAOYSA-N;NA 314.2326 32.1 4;4;4 314.2689_20.9 3340512.6 34803773.3 19043006.5 17148151 3996716.7 2785910 2598382.7 4611775.9 5840260 11252410.3 4184604.7 2414744.3 3221495.6 1100836.4 2941837.6 2592155.6 3463969.5 5010609.3 5954728.9 9274551.6 14135779.3 5824119.2 1764305.8 3651732.6 3225860.1 17206946.4 14932046.8 5050440.3 5153755.1 3085556.7 4979934.5 4808251.5 6493114.5 7235997.7 19894587.6 2413929.5 4997585.9 4090098.1 3516237.6 5867872.8 2312519.6 3248390.3 5849564.5 5906152.4 8738070.7 2050598.7 4225788.8 3416293.1 5263320.9 10532572.2 43273066.8 36471752.2 11125983.6 14386128.2 5018421.4 3146459 5068293.6 6498835.6 1410966.3 5428453.6 4134664 7110810 2483633.5 4402834.4 6485036.4 5666297.2 3347085.7 4078319.2 5752328.5 7381781.4 6517942.5 7647880.6 2918431 5342826.7 6930486.4 12867075.9 3198156.1 3418507.9 6686119.5 6012448 1837038.2 5173871.9 3984089.1 2792096.4 5468944.4 2004240.8 5422331.9 4078140.4 4554036.1 4765226.1 2114704.5 4245850.7 4032056.3 4130105.5 1039184.5 8097510.9 9192715.9 21627616.1 12220981.7 43698211.9 54308772.5 12143964.5 7776023.1 3804597.3 6466961.5 4208298.3 9364609.7 6024617.9 6927698.9 5567227.7 4250145.5 4981912.4 5966382.8 4136515.5 6215356.1 4433788.4 5544393.3 5750405.6 6217393.7 5287046.8 2466798.6 7382217.5 8963855.5 9095482.1 5606622.7 6179739.8 4135706.4 6230269.2 3899679.8 4575970.1 3277538.2 7263642.2 5407486.8 6053435.5 4401041.4 2810897.4 6635176.9 2201203.9 3299005 6496979 27721401.3 6384162.6 3246420.8 17410832.6 3744238.9 4847119.1 12640349.8 8381829.6 24851966.4 38992972.5 13269801.8 5114253.3 2039420.4 773013.3 1404071 2001024.4 4144399.2 5143566.1 3710712.7 4502210 4225787.4 3075476.6 5137247.2 7314033 3818040.9 4071686.9 22105389.8 5679882.3 5213920 4489524.1 5759854 4964097.8 3300263.9 8134469.2 13931574.7 15889371.2 8625317.3 12930509.1 6608980.5 3195366.2 6153351.5 1905886.8 3772858.7 3912344.6 9244974.5 5241530.8 6144140.6 4830272.7 2407798.2 5753740.3 2163670.1 3117121.4 5707573.2 8396411.9 7826341 3464818.2 766369.4 14099011.8 42310054.8 40942070.3 10615616.6 5671200.2 6005179.5 7237523.1 2299590.8 6293287.8 4126938.7 2899924.3 5795094.5 3166033.9 4166138 8637593.3 5462704.3 3729979.7 1905825.1 4184920 14152218.5 5036520.9 6217755 5386679.6 7176493.2 3733142.5 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804655.7 341114.1 1478528.5 1390741.8 825844 1405748 924131 299760.4 668419.7 0 410732.4 240756 594318.6 452027.7 1269051.9 203219.1 489792.9 702703.6 375045.3 325406.9 738003 639602.4 563873.9 483078.8 376785.2 281050.8 584420.2 833730.9 1500963.1 219475.8 782860.4 793223.4 428257.6 0 115396.7 505820 980464.2 309697.5 753498.3 568586.4 977710.4 1042676.9 439261.9 393601.6 373236.3 311394.2 685884 209551.9 906227.3 746275.4 442325 343916.4 325056.9 978245.3 247535.9 906803.2 814539.1 130609.7 1047871.2 739287.8 959920.6 381170.6 155824.8 458040.4 314372.2 1152925.4 1301253.3 469550.3 399411 213756.7 212920.6 2177375.7 311601.7 120704.7 309304.8 647474.9 311011 266321.2 766009.2 785508.3 0 0 0 0 0 986733.4 168803.5 229815.7 430280.3 200810.8 1039768.3 281072.4 233103.1 393324.5 124979.7 638052.7 190884.3 1232104.6 362375 1496856.9 497658.1 385910.3 151581.2 227311.5 145103.3 501995.5 128018 0 861132.2 768998 1380203.4 831780.6 877036.2 284153.8 1027541.5 638840.9 477921.2 165116.9 464317.6 841742.1 144995.8 965710.6 347754.7 892041.4 1150099 1102567.4 1203866.7 439093.6 258044.3 618370.5 353667 786224.2 0 0 41757 0 649253.9 122129.4 272260.3 530967.5 425641.1 370839.7 309169.9 353297.2 1103197.8 672221 195871.9 901392.9 767382.4 235327.1 375725.4 815916.7 1132104.7 1360667.9 712884.9 41340.4 0 0 482398.3 742490.3 386327.7 147028.3 171658.9 839886.4 755495.8 1607185.4 1029103 985358 1530012.2 451407.1 791404.3 195979.5 897836.7 715403.4 111810.1 439717 378966.2 990114.1 358299.8 0 525747.1 314.9435_93.2 - - - - - 314.9435 93.2 4 314.9497_90.4 0 0 0 0 449758.3 0 653899.7 0 1420068.6 0 1056582.7 252438.4 1252085 174247.9 242696.7 793700.8 281315.8 1319047.2 0 0 0 378094.4 969258 300502.3 0 0 0 794703.9 0 1374087.8 567834 373277.1 377009 406310.5 924571.1 1145979.6 0 0 315188.2 1533681 0 686925 600132 113631.3 946031.3 977966.2 0 0 0 0 0 0 0 0 0 231131.8 0 140303.1 1158908.6 1023356 0 1437687.8 772727.5 1377869.3 636405.1 571558.8 1004342.4 1131957.6 0 0 0 0 0 0 0 0 523454.9 512326.1 0 0 0 322146 0 178414.2 868707.2 0 0 797758.3 589877.4 811854.2 570961.7 0 0 1821085 0 162264.9 0 0 0 0 0 0 0 1106657.3 0 831935.8 0 0 1467857 0 1406295 86095.8 0 167114.1 0 90136.1 0 1600405.2 519030.4 891795.8 855126 0 0 0 0 0 242394.3 717463.2 905125.3 580557.4 798173.5 0 0 0 126880.6 851530.9 1126243.3 0 1048030.6 574274.2 755977.3 0 542809.3 810679.3 216137.7 1327337 0 0 0 0 149837.9 0 1278749.6 1198910.2 1812248.5 976671.5 954396 804723.6 914756.7 847505.9 0 0 1083278.5 0 506645.6 0 0 0 1026781.6 1259907.6 1143307.9 480671.2 798600.6 0 0 43416.3 0 0 0 0 0 0 435646.2 0 460777.5 0 608091.4 0 0 0 0 651885.1 0 0 553916.1 515353.6 0 0 0 0 0 0 655055.4 2049183 494736.3 832198 924791.9 212336.9 554839.5 0 0 0 596821 0 0 667385 0 0 0 0 0 0 0 0 0 0 1297971 284252.5 1035899.4 128331.8 0 0 0 0 0 649962.4 0 676980.3 0 0 572088.3 866859.1 494801.3 0 0 0 0 314.9497_90.4 C11009 Chlorbromuron M+Na Unique NA 314.9497 90.4 4 314.981_291.9 1855355.4 1287119 1440419.7 1388407.8 1355914.9 1555940.7 1129231.5 1000723.5 830227.8 1253205.6 1403548.5 798112.9 1229223.1 1338149.8 1265463.5 1527727.2 665524 1132674 812960.9 783673.2 1335308.8 1368468.2 1266485.3 576254.1 1148950.4 1882308.1 1517877.3 1024822.1 742592.8 1046216 931507.8 1284258.4 907509.8 1174946 1060299 1162899.4 1020917 1047101.4 999774.7 1109597.6 717930.7 647888.3 1704072.2 1663941 1404611.4 881140.3 967125.1 801779.8 1332468.2 1627611.8 1900734.6 0 0 0 564578.5 1461844.6 1684381.1 1269111 999825.2 0 1415058.9 1340354.2 1276895.3 1337659.6 0 1246997.8 1394805.2 0 1573992.6 1001602.3 1571826.3 1520727.1 845671.2 1416032.6 0 0 919818.4 1543053.3 366857.1 1338998 803604.1 764142 827727.4 1321782.9 1679252.6 851277.5 1442680.4 1467171 839966.5 938566.3 1087448.4 1167017.6 1539721.3 1359048.4 993220.9 776028.9 1107341.6 1202417.8 1333291.7 0 1379681.5 0 901902.9 0 0 1031289.7 1136009.8 814283.3 662975.1 969616 0 888109.2 917527.4 1496630.5 705212 1378527.2 1021764.1 1697882.3 1191107.1 775190.1 1189355.6 1059875.5 1250421.4 1249688.1 965985 1006550.2 2115130.2 1197262.2 1040951.5 1367384.1 1044785.5 1059678.1 1173363.1 1290198.5 1341092 1150147.3 1448171.3 2406710.7 901039.2 861110.7 1374816.1 643427.1 1283596.6 1129953.2 1351282.6 1362674.7 0 0 0 0 0 1322090.8 0 806660.2 1579475.7 1062158.3 593445.5 1057070.7 1098455.9 1436357.8 1242014.6 1415208.7 0 708698.1 1069275.8 0 1189645 1169855.4 1388347.2 1461386.7 1173424 434203.4 1596246.5 1623469.8 738873.3 1930413.2 1180280 676217.3 1080582.4 1603440.6 990433.8 685486.2 1428188.7 880999.4 1355124.4 1093882.5 1344805.1 1266378.4 1681879 1007727.3 1552964.8 1443781.5 1508649.8 1206429.9 931011 1616549.1 857701.6 0 1354041.7 1159912.1 1508059.3 1198622.9 1250939.1 0 1211266.1 1021013.5 0 1122955.1 1826966.5 1071807.8 1029106.9 1343267.9 0 535758.9 870783.5 1902365.8 1649876.4 673337.2 905848.5 1434426.1 807545.8 1072148.1 1550860.2 970719.1 1080977.6 1213270 1008132.3 447215.8 904494.9 1061042.9 1230913.1 1434627.2 1090023.4 1191931.2 1414224.4 1068931.3 1469511.6 1369200.9 1703649.9 438796.1 1144421.5 0 1061556.7 1488895.2 1631376 1311069.5 1119109.8 314.981_291.9 C04286;C05699 35-Dinitro-4-hydroxyphenylpyruvate;L-Selenocystathionine M+2Na-H;M+2Na-H Multiple NA;InChIKey=ZNWYDQPOUQRDLY-UHFFFAOYSA-N 314.981 291.9 4;4 315.004_16.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3089001.7 0 0 0 0 0 0 0 0 0 0 1181991 1346351.1 0 0 1081518.4 1138883.7 1133887 1062896.8 0 0 1095297.3 1066281.7 1017286.4 1089935.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1097361.2 1092091.9 0 1066452.9 1116628.7 1129274.2 0 0 1122988.7 0 1072716.1 1090273.2 0 1116441.8 1055308.9 1068727.9 1081351.1 0 0 0 1079720.7 1171051.9 1286234.5 0 1287297.2 0 0 1213151.6 1116397.5 1139677.7 1162406.7 1105013.2 1238183.3 1091840.9 1099501.2 1079127.6 1047667.6 1104507.7 0 0 1050096.4 0 1020609.1 0 1014107.1 1029785.2 0 1035095.7 0 1068067.5 1036220.4 0 1043567.3 1027441.5 1013633.4 980154.6 0 1051710.8 1048293 0 0 983994.4 0 0 0 1024251.3 1050609.6 1105037.1 1400469.7 0 0 1688425.8 1400486.9 1378265 1324392.3 1302395.5 1251043.4 1241882.8 1185587.6 0 1037655.3 1134942.5 0 1204165.5 0 1159052.1 0 0 1130847.1 1079437.5 1073457.7 0 0 1128277.7 0 0 0 0 1048960.4 0 0 1034264.8 1061143.9 0 0 983988.7 0 1038907.3 0 1144193.9 0 0 1111839.4 1044424.2 1213893.7 1150012.5 1128392.5 1055562.6 0 0 1276396.4 1357892.8 1475707 1662269.3 1327613.3 1300744.8 1326862.9 1258523.3 0 1190662.7 1250194.1 1359143.9 1229257 1281707.5 0 0 1241099 0 1331757.5 1250609.3 0 1133133.9 1236776.1 1299250.8 1109500.5 1190620.7 1293271.8 1297768 1236209.3 1283409.2 1222143.6 1215935.4 1271404.3 1229757.7 1296942.5 1224441 1384265.1 1271774.3 1234877.7 1205876 1212996.6 0 1173415.3 0 1297930.4 1147823.8 1121588.6 1460933 1514297.2 315.004_16.9 C03483 Adenosine tetraphosphate;Adenosine 5-tetraphosphate M+ACN+2H Unique InChIKey=WWMWAMFHUSTZTA-KQYNXXCUSA-N 315.004 16.9 4 315.1278_78.1 80876351.8 26760817.2 34719415.1 33843545.2 62327504 68040547.5 68488588.7 60565940.1 74779923.4 17557864.7 46240879.5 68628961.1 53481029.8 56886631.9 67773712.6 61154731.4 57869191.1 73307114.3 59396589.8 71455462.3 72240316.9 80432068.6 61766420 55498819.1 77881698 35597694.7 31884599.2 63448446.1 84152833.5 39495119.5 64143808.7 62708335.7 52333824.2 56661488.2 71843760.1 52450294.9 53108751.9 79189468.5 72070661.5 56044276.3 52811400.3 62058881.8 60476420.2 64830959.4 66578948.3 74717712.7 68259445.5 61484519.7 26381560.8 26942657.4 28478294.8 30658213.1 43015879.5 40546740.9 60001587.2 57275125.7 60526834.3 53867610.8 54865263.7 68150835.7 80983167.4 48853514.2 70186011.8 57750393.5 81524932.5 79337454.7 66833030 62717279.5 62784540.9 80239174.4 38761645.6 60441389.3 65244606.9 78137313.3 34602728.6 38414100.7 57712516.7 73280381.5 66253346.9 70266690.6 53296833.1 78748900.3 110509732.7 52294881.8 63670380.5 63052998.8 59492699.2 62815311.3 72844257.1 49409335.1 72276015.1 46061642.4 53515081 65570602.9 47836837.3 66337081.8 65452579.2 28053580.2 27156521.9 28041890.9 31886147 33463794.1 32004502.8 64208521.1 67772829.1 61041449.9 62019235.6 57882240.2 61470392.3 70232079.2 73247557.9 66087913.6 76809114.6 71793531.6 58666694.3 55896414.9 52939529.8 43311945.7 55178911.3 56334980.2 58344858.1 60097943.5 57737785.2 33864374.1 58604093.4 55646294.5 146104781.2 56744839.6 44111510.8 61848309.8 53505537.4 49853433.2 64839952 67016909.8 54427314.6 46494918.9 58532151.7 0 65310550.5 63801773.9 65735703.4 62093326.7 63304378.3 55322063.9 68959321.6 80019099.3 56840550.9 53183508.5 47271139.6 28969850.8 86348025.8 10233552.3 56754849.2 35971509.9 67300620.3 39242095 53306679.1 44327078.8 38779573.8 74958819.2 58336837.1 64597314.7 38089358.6 51395183 51425430.5 98289275.4 60015498.4 61717140.8 59378733.9 69047412 59960686.6 68999022.1 63647606.7 49058683.3 15858018.3 50076307.3 56782502.1 82947450.9 69652216.8 74210364.5 65240940.4 67150722 59398721.6 61475222 61933252.6 58008179.6 67825767.9 62897375.7 73400345.6 55080682 65374685.3 61528256 67453780.7 63614233 69645000.1 69046417.8 47380380.2 43003100 28647435.7 26138264.2 31571541.5 29671931.7 73928139.9 53257148.5 75409019.5 78201159.4 73482728.8 76778697.8 78567131.6 45359907.3 71496164.9 71060653.4 62804316.7 76235557.5 66277944.9 73188996.2 80070595.9 69020798.8 61306439.7 74412081.2 70594975.6 77341801.2 36145268.6 36323171.8 65588042 75740421 60048911.8 60839571.5 50299919.4 67459999.4 66548763.3 59208236.5 53271723.3 43776471.6 0 62022313 58589044.8 68308472.8 45806242.5 63552521 59223128 59457210 56804847.8 24945049.6 25086450.6 21443013.8 52573515.8 315.1278_78.1 C00303 Glutamine;2-Aminoglutaramic acid 2M+Na Unique NA 315.1278 78.1 1 315.1334_27.9 0 19489997.6 18042785.4 19409547.6 6650518 4421745.9 4436922.5 0 6873609.6 11404113.8 54971446.9 8302434.6 6177803.1 0 9091739.5 4733198.1 7305280.8 9487011.4 28825743.2 5098474 5374416.4 7262503.5 5614269.7 21882345.1 5139933.4 23031100.1 24118907.4 73986065.9 6598451.7 46040968.3 10808917.7 5243299.6 29005491.6 6519321.5 27377449.7 33461451.4 25324461 6625824.6 8852301.4 13781196.8 8804181.1 13492584.1 30018882.9 4824322.2 12755512.5 5455888 4572975.2 5252623.8 21914823.4 20611962.6 32035269.3 30624931.9 26970478.9 28962047.4 2830310.4 6324686.5 5118029.5 7112272.1 3108970.5 4322674.3 5010314.1 24096733.8 4331211.9 4019221.5 3743464.6 27720165.7 6333435.4 13390643.8 9011158.7 7608126.2 17503612.4 62054814.3 5360477.3 7760510.6 33187825.5 32526970.3 5184276.5 8302619.2 9360302.5 4387839.9 33021475 2993827 12841145.3 5407056.2 14130283.7 6468866.9 8908424.6 7647730.7 4746189.6 34717087.1 9765708 26477647.1 44398943.5 8135911.6 2523958.8 14845544.8 17865770.5 28772097.2 28359084.2 39214646 20773570.4 16798462.9 18911492.1 9701157.4 3175306.8 0 28598276 9444803.5 2906291.6 13631931.4 26730425.4 5559410.4 15281792.8 9792432.8 21361322.4 9097265.6 43957308.5 46984546.2 11089609.3 3412098.3 24783470.7 70439258.6 4327283.3 15268031.5 14421060.6 6325998.1 14232653.2 4607299.3 14670318 7152873.3 4822862.1 53089834.3 24467584 9899100 4872024.9 46215279.3 20710355.3 0 2752506.7 5153134.8 13886553.4 14243049.6 24782958.3 10507211.5 15583670.2 10126302.2 26160646.1 27282923.7 33148518.8 16888554.2 18307267.6 16024144.9 24815514.8 40029972.8 5695936.6 3687629.4 4088529.2 20146105.1 40740373.2 5122044.6 13315395.5 4913440.1 19414749.5 5127111.3 66850591.8 26882377.2 5877044.5 5289367 32049705.5 4996837.9 5232761.4 4352749.4 17392262.2 20559592.7 18202072.5 69069203.6 18304815.9 5930769.8 10847965.7 8531614.1 20668151.3 20158038.5 4378993.7 34522994.8 23932817.9 3271644.5 15914760.4 4835924.9 13868269.7 5760649.8 8077496.2 2942103.8 7265042.6 10045959.3 13484303.8 7472006.2 30035344.9 30687760.1 26403476.6 34341936.7 20835319.7 22133519.6 10326154.6 4518089.3 7880224.8 17574967.8 6817447.7 10083757.3 10797527.8 21515806.8 2840394.8 3353264.4 6893150.2 4477571.3 0 7541053.9 0 17047867.2 5418191 9734373.8 14391467.8 7455092.3 24485219.8 24142427.4 5630476.7 5897754.2 44776535.3 4097402.1 0 17975391.9 17214486.1 85059995.1 8195848.3 9857307.7 0 8794415.2 9028344.5 12606652.4 27328555.5 17500884.1 10968894.1 11193391.8 13481864.1 23578119.8 24127864 35068747 9654550.5 315.1334_27.9 C00468;C01657;C09569;C09930;C13101;C14261;C14485;C14590;C15089;C15215 Estrone;3-Hydroxy-135(10)-estratrien-17-one;Ac-Tyr-OEt;N-Acetyl-L-tyrosine ethyl ester;Ethyl N-alpha-acetyl-tyrosinate;Longifolonine;Goniothalenol;Altholactone;Hexestrol;Exestrol;Trenbolone;17-beta-Hydroxyestra-4911-trien-3-one;17beta-Dihydroequilin;Estra-135(10)6-tetraen-317beta-diol;6-Dehydroestradiol;16-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid;3-Hydroxyestra-135(10)-trien-16-one M+2Na-H;M+ACN+Na;M+NH4;M+2ACN+H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+ACN+H;M+2Na-H Multiple InChIKey=DNXHEGUUPJUMQT-CBZIJGRNSA-N;InChIKey=CAHKINHBCWCHCF-JTQLQIEISA-N;NA;NA;NA;NA;NA;NA;NA;NA 315.1334 27.9 4;4;4;4;4;4;4;4;4;4 315.1954_26.7 0 8112808.8 6336152.9 7716748.2 3758559.6 4418249.4 3047123.8 2361923.2 4178374 6304077.3 39719641.9 5605809.8 4609997.8 5413860.9 3756800.2 3399509 0 3988632.5 11440216.9 5058602 4162117.2 7232390.3 2559769.2 19599947.8 8229352.8 7376606.1 6047212.8 10390100 4385522.5 40304511.4 0 4481962.8 22541510.8 5554369.8 6066925.5 19144109.4 16671282.9 7977716.8 4981615.7 8854001.5 3070729.5 5539233.4 0 3514270.2 4662893.5 4306865.4 3221459.5 4190209.1 7232648.1 6925107.7 8270771.5 11473636 0 0 1421121.8 0 1877902 5347174.7 0 2631869.9 4224050.6 25451418.4 0 2903309.5 22356791.6 0 591456.3 4879264.7 0 14641697.2 15676497.3 9470755 5676529.5 6489933.3 10681755.2 7998283.8 0 5209100.9 0 0 17973818.5 3186224 2859956.4 2481777.9 6145966.3 0 5471466.2 7020431.3 0 0 10999005 21434114.9 7022918.2 2685364.8 1850287.6 683149.6 0 10613269.1 0 13179861.2 7873592.3 6638446.5 5521660.5 3876328.7 6207506.7 92147.8 7969102.3 6421208 1820273.6 0 5589495.5 6034380.9 7014357.6 2849606.4 31475606.2 3040210.1 26133093.7 26657022.9 11508973.7 3128452.7 964446.7 28824286.1 3593290.6 8069224.2 2474973 4702703.1 0 2559111.7 14404979.9 5133253.9 11585719.8 10145234.2 1342025.6 7294413.4 3441014.4 9972642 6195578.3 0 3888571 2871955.3 0 2011715.8 0 2207728.5 0 4169674.3 9496633.6 0 10838029.6 10937556.2 5568518.4 12678080.5 0 17835414.6 0 0 0 2316430.8 0 5603892.9 6661880.1 3664458.1 15746469.2 5739660.3 38081962.2 6427894.9 2319872.3 6715387.8 23392331.3 1083941.4 4885375.4 7376124.4 6408066.8 11773884.7 7915162.5 17785357.6 23477493.9 6495178.8 2079892.3 5099275.6 2013650.8 2066312.5 3264468.3 5249501.5 5126622.7 3719119.6 990389.8 7716983.5 0 958782.3 2289040.8 2318601.4 0 4576388.5 3847143.5 3779273.1 0 0 12321084.4 12666203 6625674.5 6359194.5 6428275.7 0 0 5821298.4 0 7245329.8 0 14537400.1 4598068 4450476.9 9709871.1 0 5649917.6 6126030.1 10136658.1 4127090.9 2811739.9 3158338.6 2465766.5 1182408.4 7516993.6 12464720.4 0 2925753.1 46888795.1 3074555.2 2026035.3 6955997.2 2910129.1 6109777.2 4903192 8712372.7 0 3765098.7 6598940.9 2735209.7 23460241.8 3379876.4 0 5724280.2 0 10620400.2 0 12463063.4 4920028.8 315.1954_26.7 C09119;C09194;C14670;C14930;C14999;C15228;C16678;C18015 Jatrophatrione;Taxodione;17-Ethynyl-10-hydroxy-19-nortestosterone;17alpha-Ethinyl-10beta17beta-dihydroxy-4-estren-3-one;10beta-Hydroxynorethindrone;3-Methoxy-androsta-35-diene-717-dione;10-Hydroxyestra-14-dien-3-one acetate;beta-Estradiol 17-acetate;Estra-135(10)-triene-317beta-diol 17-acetate;17beta-Acetylestradiol;all-trans-4-Oxoretinoic acid;Momilactone A M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA;InChIKey=GGCUJPCCTQNTJF-FRCNGJHJSA-N;NA 315.1954 26.7 3;3;3;3;3;3;3;3 315.2002_86.4 749858.1 1626999.3 691819.7 745034.3 1249935.8 1172219.4 1750724.4 0 1709970.1 1078862.5 1579846.6 783420.8 527866.3 0 1936906 844813.7 509693.7 1479632.5 1392369.2 1724910.2 1431463.2 1036225.1 0 860264.7 974334.9 1033169.8 1196557.3 984257.3 2109319.8 1503313.4 2569408 1453963.6 1252258.9 659077.8 1952153.2 786685.6 626012.4 1012997.9 2142735.9 1965283.1 1685805.2 631180.3 1170377.7 0 991327.6 1599141.8 1423224.7 1254542.7 489719 508635.4 1421867.6 1320192 1301029.3 968099.4 1090622.1 738674.5 720883 1189275.4 0 1104887.7 1133849.7 1806852.6 1579888.2 1160238.2 1331682.9 1628195.5 3774900.1 1333879.7 0 1457692.7 1356453.4 940570.9 1465255.8 1305720.6 1109048.2 1228016.3 0 2727462.8 0 0 694138 1733558.4 1876557.2 1176106 1030054.9 2177330.9 0 1387299.2 954686.4 720688.1 1179180.6 0 872586 797397.4 1436694.1 1270278.3 993879 620528.6 0 1529860.2 2043061.6 973678.8 807328.7 1697080.2 1111923.1 817624.7 1861694.2 1469495.4 886358.1 2282595.2 1639067.9 1205799.9 2046696.7 1005534.3 1962469.8 542295.1 1014506.7 946544.5 0 841308.3 556150.1 1387244.8 0 950339.3 1659942.2 1150064.1 0 876399.2 3150863.8 1392521.1 779881.4 788859.2 1643829.9 836253.8 698026.3 841896.1 1787535.3 0 1355776.8 564020.2 1427020.5 485921.6 0 1012802.3 1391570.8 1837174.3 1664532 1354371.8 2080229.1 1105502.8 0 0 0 402753.7 0 0 0 1037285.1 0 908216 1699315.2 1087032 416939.4 758303 1269367.6 1365030.5 1475523.4 1270745.8 1491503.7 897801.2 1025192.3 754593.4 1055425.5 0 0 1152100.5 1155337.9 2489393.6 1855865 3084872 1596298.1 911311.1 1000722.5 1125309.7 2039709.6 1250374 1053186 777941.6 801999.2 0 992849.5 1391991.1 0 2058523.8 1251981.6 1813713.8 819298.7 649025.7 1524232 1394791.1 803756.8 0 1295378.7 1447042.6 3529876.6 1241568.6 2026042.8 1161116.6 1227155.8 759612.9 1036680.4 1134314.1 1037843.1 1337948.4 971728.8 1687881.2 1653467.6 1444822.5 984979.4 2162685.4 2030686.7 0 888530.3 1002877.3 2006422 1839749.4 1840614.9 1502041.3 1103133.9 1670812.8 1740101.2 1365311.5 955462.9 743160.2 0 800732.2 779319.2 1761169.9 498422.8 1081438 544240.9 1287894 0 525025 764687.3 754212.2 654455.3 315.2002_86.4 C20279 (2R3R)-3-Methylglutamyl-5-semialdehyde-N6-lysine M+ACN+H Unique NA 315.2002 86.4 4 315.2357_31.4 21095353.2 18998786.7 19150366.4 17465512.6 26022219.7 50269795.2 26085583.5 16465863.1 37911703.6 51163699.9 11503490.3 27663422 21986433.4 16920231.2 21223951.1 16095127.6 19559560.2 35031725.1 43991599 24422109.8 39133315.2 47060333.4 24738571.7 19405479.6 32096322.7 25451577.4 18583552.7 33136064.8 63192571 23874411.4 28835830.1 20622872 51921152 21932163.5 29728781.4 32072550.5 38134567.1 32482254.5 13335609.6 31499139.8 17902213.6 40188210.3 35445106.6 18115668 35681924.5 45757014.8 21714295.8 13797776 15797487.1 19609240.7 9265484.5 10347852.6 21030106.3 24566139 42031063 21589817.5 28250237.3 30850665.1 18103279.8 25032380.5 31810409.6 33852510.5 12295480.6 34692798.5 31824352.8 58566581.1 18094154.9 22217345.5 17642500.1 32159280.6 23796795.9 51673386.2 33750787.8 38206331.9 29499794.5 40850263.8 28078018.4 31980005.2 21164650.8 28185178.2 40550762.9 20101509.4 44929137.3 3253389 30159328.6 19582156.7 35959530.4 20668674.9 35699226.9 31127628.9 11127804.2 41734786.9 11106960.9 16064740.2 11843047.7 33525806.7 42559796.8 21431301.9 21878633.8 9369146.5 11864438.3 17705168.6 21976816.5 24022158 37022498.3 33946874.8 32764913.7 38217531.1 27385346.1 39708298.9 38649305.2 13519993.4 43587010.4 18667426.7 27397418.6 32747793.6 32694790.3 27299578.4 32513923.4 28105732.9 16333255.8 38324981.7 24907303 11408777.1 21108546.8 32542269.4 54681540.7 22188101.1 16489826.4 23849314.6 12740619.8 72832488 51241938.4 32746439.8 18510945.7 43270339.1 23854016 24487944.1 26493275.7 22799332 23296960.1 39973010.8 17411836 15875143.9 38699714.3 26110450.2 25382187.5 26612390 17405260.2 17000975.4 21332605.9 10447845.4 30381768.9 18624407.2 38782899.5 16980388.5 26593067.1 21881975.8 23661917.5 29624162.5 31367687.5 29018079.3 16396260.4 19892435.8 42167004.7 80689379.2 34531349.4 35574710.9 25196332.7 22895159.9 19737796.3 32509853 25506866.6 19846625.4 7712474.7 24767955.9 19812668.5 22050739 51026331.6 34494455 44753647.4 32580730.1 26956110.3 28895714.2 30659714.4 27055568.7 48478020.2 31705018.4 27602700.6 28514135.6 21815745.4 14942751.9 41230598.2 37470238.1 49577740.4 27519085.4 27199273.1 19002833.9 13402506.2 6386787.2 23598549.6 23002995.9 38431572.2 29214959.5 30263230.4 42025667.7 45222787.6 18455620.5 37631523.2 38461776.5 19743095.5 37750613.4 47548999.1 11231511.8 39966341.5 19551670 53727996.7 36355312.6 22408387.3 39088174.3 35686929.8 39128511 19688567.7 17433880 20028451.6 28775882.3 18068379.5 38266131.4 13186892.7 22781013.7 52523826.5 35893945.9 25151083.6 11238282.9 0 29213356.8 25071757.5 22614215.3 37909538 23332154.5 21518762.8 23342964 16973951.7 20774995.7 23676769 4758563.3 23988536 315.2357_31.4 C05476;C05483;C05803;C13425;C14594;C15368;C15403;C17496 Tetrahydrocorticosterone;3alpha20alpha21-Trihydroxy-5beta-pregnan-11-one;2-Hexaprenyl-6-methoxy-14-benzoquinone;3-Hexaprenyl-4-hydroxybenzoate;3-Hexaprenyl-4-hydroxybenzoic acid;3alpha17alpha21-Trihydroxy-5beta-pregnan-20-one;Tetrahydro-11-deoxycortisol;5beta-Pregnane-3alpha17alpha20alpha-triol-11-one;Pregnanetriolone;(3alpha5beta20S)-31720-Trihydroxypregnan-11-one;3alpha11beta17alpha-Trihydroxy-5beta-pregnan-20-one;Tetrahydro-21-deoxycortisol;(10)-Gingerol M+H-2H2O;M+H-2H2O;M+2ACN+2H;M+2ACN+2H;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple InChIKey=RHQQHZQUAMFINJ-DSCSGEDNSA-N;NA;InChIKey=SCPRZSDIZDIQOW-FRICUITQSA-N;InChIKey=LKMQQQABIGIHGL-LAAQXVIISA-N;InChIKey=UPTAPIKFKZGAGM-FAIYVORSSA-N;InChIKey=WKFXHNDWEHDGQD-ZQRGSSBZSA-N;NA;InChIKey=AIULWNKTYPZYAN-UHFFFAOYNA-N 315.2357 31.4 4;4;4;4;4;4;4;4 315.2533_26 9864654.5 5828788.1 9908549 7985987.9 11334246.3 60070310.9 28917748.5 26246183.5 31787783.6 83933962.7 19027115.4 26827841.8 4864137.1 0 17771166.1 15981419.8 8355834.6 16736026.7 27088994.6 17894216.3 27703022.6 22479309.6 24791989.9 7158708.7 19887972.7 8442977.2 8054887.9 22587301.3 27736700.3 17021991.9 11270222.3 28157095.9 28452026.5 19730228.7 5161693.2 20009622.9 11858375.9 19725372 29454995.2 9068616.2 13995145 33445665.4 31793212.6 10376516.2 59573418 58925871.7 22528888.6 29723693.9 9334565.5 9108847 6344726.5 6338866.9 9812133.7 9644371.6 15897105.5 14776130 8789799.3 10425017.6 24308850.1 45173483.4 6356220.9 27602781.3 16492277.8 14392714.6 6180898.8 30036127.6 49993819.5 17179843.7 46777720.4 16528849.2 24109635.8 12922361.7 36950981.6 7977757.6 9520041.4 10374134.9 3429574.4 41804732.8 42396638.1 37211413 13643725.5 26533735.4 12146519.8 12947281.4 36247207.1 39552903.6 39719333.1 8119953.9 42398382.7 9622331.8 8670277.8 12887878.4 9974707.6 5015312.8 16976902.1 41460709 67794521.6 8471808.3 7115567.8 5525354.2 0 3831326.2 7347600.9 19371366.2 41152025.3 22540931.6 18033281 13383411.8 40570841.7 36191306.7 17160774.5 23719793.2 27450639.8 21123622.1 35087393.5 10222989.4 31885147.1 18408967.4 16655986.7 47143267.2 11459000.5 30279748.1 26482475.5 4998632.2 26134646.5 9191809.2 20143021.1 14177104.3 15069933.6 20164110.7 6260403.6 58631596.1 14148493.3 30992257.5 11111799.7 23368764.4 9361376.2 0 39397159.4 26315349.3 39323115.7 19086157.4 10334765.1 1363345.7 59344684.2 13923089.4 8357846.8 6018906.8 11619973 9236026 13020959.2 8486856.4 29713949.9 5191123.5 20894476.1 13009347.8 16180022.2 17627936.6 15673508.2 18621679.1 24410402.9 32387379.7 15555159.4 31893620.9 8664083.5 19936165.3 30108257.2 18681239.9 75112394.8 13693303 21550264.6 20063791.5 18576162.9 15321527.8 11143971.3 8808635.1 31880109.1 13533985.2 19471843.5 21732885.2 96802497 11914664.4 15771334.9 15981697 22271723.6 13327779.3 14891680.4 18913013.6 8112405.6 22807111.8 22679714.3 11363217.6 46874901.6 24652122.8 26986888.1 17261839.7 9562743.3 7158050.9 9710060.1 9081646.8 9291882.2 9926138.6 27115114.4 87260704.6 24754750.7 23321778.2 26552104.9 16635113.8 17216608.3 13753224.4 25896476.8 36117099.9 40200777.8 17961994.1 17285100.8 15502972.6 38551172.8 11047144.8 16688942.5 30775817.3 25801732.1 23876439.2 8013713.8 7344962 84786150.1 21838687 11518235.1 13866365.2 16416344.3 21654877.3 15188827.5 23361224.2 11763600.2 13832693.5 7128850 16990751.6 19539911.3 18668881.3 11858657.7 23692391.2 12534894.2 28404088.8 15918811.5 13135168.8 9032953.7 9478524.7 11511525.5 315.2533_26 C07355;C14828;C14829;C19620;C20702 (9Z)-(7S8S)-Dihydroxyoctadecenoic acid;(Z)-(7S8S)-Dihydroxyoctadeca-9-enoic acid;(Z)-(7S8S)-Dihydroxyoctadeca-9-enoate;910-DHOME;910-DHOA;(12Z)-910-Dihydroxyoctadec-12-enoic acid;1213-DHOME;1213-DHOA;(9Z)-1213-Dihydroxyoctadec-9-enoic acid;910-Epoxy-18-hydroxystearate;(8E10S)-10-Hydroperoxyoctadeca-8-enoate;(8E10S)-10-Hydroperoxy-8-octadecenoate M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=XEBKSQSGNGRGDW-YFHOEESVSA-N;InChIKey=CQSLTKIXAJTQGA-FLIBITNWSA-N;NA;NA 315.2533 26 2;2;2;2;2 315.2805_26.1 0 0 0 0 0 0 0 0 0 0 0 0 2545424.5 0 2302275.7 2509097.7 1757128.1 0 0 2591681.5 0 2904394.5 0 5579796.9 0 0 0 0 0 0 3135988.3 0 0 2954521.7 0 0 0 0 0 0 0 2321665.5 0 1559362.4 3711813.6 0 0 0 0 0 0 0 0 0 0 1765085.9 4176945 0 0 2994986.8 0 2849935.2 0 0 0 0 0 0 0 0 1968104.3 0 1255619.7 0 0 0 0 0 0 0 0 0 2241335.5 2239367.7 5165175.7 1351158.1 0 0 0 0 0 0 0 2416381.5 2830241.1 0 0 0 0 0 0 0 0 1721880 0 0 0 0 0 0 2468985.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1923289.8 2639958.2 0 0 3094223.4 0 0 0 0 0 0 0 2874433.6 0 0 0 0 0 0 0 0 6546862.4 0 0 0 0 0 0 0 2619683.7 2247969 2869077.5 2923417 0 0 0 0 0 0 3233167.4 3227180.4 0 3830366.8 3260922.9 890910.7 1301873.3 0 0 0 3047996 0 0 0 0 0 0 0 4571939.1 3618361.4 0 0 0 2705308.2 0 0 0 3007806.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3078492 1760656.2 0 0 0 0 0 0 0 1833992.1 0 0 0 0 0 0 0 0 0 2899910.3 0 3790630.1 0 0 0 0 3613857.5 0 0 1586890.4 3618906.2 1392115.8 0 0 0 0 0 3617631 315.2805_26.1 C17535;C18726;C19638;C19639;C19640 Aplotaxene;Fenpropidin;5alpha-Gonane;Gonane;18-Norestrane;5beta-Gonane M+2ACN+H;M+ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple NA;NA;NA;NA;NA 315.2805 26.1 4;4;4;4;4 315.9317_57.4 4600612.1 4799581.9 0 1963342.7 0 2589988.6 3541776.3 6395927 7743405.8 851468.6 0 1849089.6 3350237.3 4524540.8 2590665 1211872.2 2094291.8 6024951.2 6200426.3 3419107.6 3822001.9 2435172.4 6342072.2 7001000.3 4369689.5 7432448.5 6304782.8 1148667.2 3543825 11457966.4 4642642.4 3971139.6 4466572.3 2377580.8 9140887.2 1258306.6 6264754.9 1259724 4034904.1 5487480.9 2840622.7 5209986.5 6864354.4 3953612.5 4466273.2 8762566 1155866.9 2917437.6 2567698.5 0 883723.3 0 1867025 0 4896642.6 6375876.4 3597417.6 5914121.5 1856320.9 3702375.5 5733173.8 6582524.4 730637.8 1265059.3 4169168.9 4840976.6 1113482.6 6138726 5131511.4 7084486.6 3321166 5544396.1 11532211.6 2556272.7 5361150.1 0 3401613.5 0 2837529.9 4167045.2 4828054.3 2423387.2 5485317.1 5219128 5680044.1 2386437.3 1871399.3 2214006.6 2274206.5 4850981.9 7012629.3 2167299 3686515.2 8387181 4101866.1 3210813.3 8700764 0 4406865.7 1682786.6 3740273.1 6661728.2 0 4552062 2217501.7 0 2416521 2994636.3 3057560.5 2864724.7 3145670.7 2915415.2 3456619 10847595.7 7448550.4 2410040.9 11998487.5 3274706.8 2830390.6 8799791.9 2633345.2 3188260.1 2763186.2 1739912.5 7082783.2 2039831.9 4146189 2012868.3 2204815.8 4008178.3 3630241.8 0 5499493.3 3632687.6 7905055 3496436.8 2724578.8 0 4781650.3 1146260.7 7292979.3 6510214.9 2908627.7 4762089.4 7092208.9 8726269.5 4020451.3 6551041.5 3533103.4 3028638.5 7390532.8 3466910.7 776630 0 2278910.1 3138495.9 562690.1 7136233.6 2763148.9 3892948.5 6628848 6723609.8 3586242.4 10162964.1 7506189 6267656.8 2612836.6 3511137 5992351.6 1133765.8 4693399.7 2996100.4 2865786.7 6921732.8 563018.7 4420431.7 1638032 0 0 7534492.9 4596585.8 2764529.4 2203184.2 0 820117.6 5915383 9791115.7 3171068.3 6763201.6 2780554.2 4553759.4 3946220.9 0 5370416.8 7723502.7 6674957.1 5359849.8 4095230.4 2263469.7 3513893.8 0 5715714.9 2227306.8 1538998.7 0 0 1969845.6 4859872.5 0 0 0 0 6271341.6 1194160.2 6805759.8 3033919 2709593.6 4841099.6 0 3587350.8 6772963.9 2703250.8 0 0 4309478.4 2345612.2 0 1543728.5 5034004.9 2063903.6 0 4710152.6 2697647.9 7710921 0 0 0 2966518.2 9164842.4 8433394.4 11145404.4 7914779.3 3156623.1 0 0 4190001.4 0 315.9317_57.4 - - - - - 315.9317 57.4 4 315.9448_51.9 1093191.1 0 0 3739439.3 0 1731271.8 647494.2 0 0 0 0 0 1073970.2 762449.5 732637.8 0 0 0 953819.6 861807.4 923646.2 1127810.9 0 0 0 0 0 0 0 5673462.6 0 0 0 0 0 0 7921671.5 0 0 1148669.2 733006.8 0 0 1509262.2 0 1428880.9 1713151.3 0 0 0 0 0 1117036.8 0 0 1493606.5 1617103.1 1285157.4 0 0 0 1065861.9 1489381.5 1097683.4 0 0 1767822.8 0 0 0 0 0 1404215.6 0 0 0 832633.5 9706545.6 0 1154002.8 0 2189754.1 0 0 0 0 0 1427595.9 0 0 0 776671.1 0 0 1383212.5 0 0 0 0 0 0 0 0 0 1574572.1 0 1210191.6 0 1329987 0 0 0 0 617726.8 0 0 0 0 0 0 0 0 0 0 362841 0 0 0 1922658.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1212676.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1539954.4 0 0 0 0 929827 0 0 0 0 0 0 0 0 0 0 0 822366.2 0 0 0 0 0 0 0 0 0 0 0 0 0 1447811.2 0 0 0 0 0 0 0 0 0 5700007.2 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 0 315.9448_51.9 C16182 beta-2356-Tetrachloro-14-cyclohexanediol M+ACN+Na Unique NA 315.9448 51.9 4 315.9532_53.6 3829097.2 3139840.9 0 1286880.5 9705179.8 10837962.5 5146038.6 6170227.6 1590656.2 3174881.2 7175826.1 402645 2306405.8 3854733.1 4463414.6 4970598.1 5265147.3 6743728.6 1606328.1 4002200.8 2576391.8 4468218.2 6396157.7 1882051.9 2922003.8 0 0 4844455.5 745275.6 2666616 9237562 4695478.6 6504341 2635525.7 0 5342632 0 4703026.4 4696702.6 3666697.1 1020308.2 2466500.9 4640190.5 6963988.6 5111203.8 2780694.2 2065156.6 5659020.3 0 0 3862242.4 7460940.4 3078034.2 7203155.1 1159995.2 4066040 8329299.2 6258925.3 1864199.4 2267038.3 3752202.5 3473808.2 4543774.5 3303386.1 7440438.6 3740108.6 1278139.2 6337465.2 10208794 1653368.1 1422286.4 3725092.7 6924165.3 1656019.6 0 0 2069263.5 0 1386569.6 2078929 6229895 7069086.6 1361588 6602870.6 4970067.2 3480444.6 4866480.9 1244953.3 1074704 5131887.1 5004432 2961792.7 5009767.9 1487342.5 3075093.9 4915937.3 3216763.3 0 0 0 0 0 0 1676594.4 11886114.8 8463923.8 3221427.4 6035245.4 2627594.7 2505051.3 2508504.6 3799056.2 3418582.9 8213831.2 4479271.1 2323686.7 5260041.4 2320694.4 2009361.3 3772886.5 4633041.4 2426167.3 2777879.6 0 6886952.2 2344440.3 0 2564718 1978810.6 4544957.1 1973593.9 10479630.2 2059530 2317008 2205508.4 0 2082051.6 0 2064865.3 4437835.5 6035317.8 1969742.5 4963166.5 2899175.2 5022873.4 2248811.7 0 1558175.6 0 0 0 3821659 6395210.4 0 4599128.5 0 2488468.2 2023836.8 2851517 1532459.7 7973574.1 1990334.9 8751389 0 0 0 4583211 2182955.1 0 2079779.6 1762982.8 1464736 6734011.7 0 1650716 4388982.3 1714569.5 7956908.1 9712611.3 7860092.5 4603805.4 1910687.2 4656452.5 0 2866172.7 1829444.6 1639209.7 4887464.3 4691863.1 3943355.9 1727915.5 4987211.8 9802240.8 1691193.7 0 4297218 0 0 4382736.7 0 0 0 1605957.2 0 9302899.3 8364625.9 6126595.6 0 9819085.7 7928635.9 0 7453224.1 4911179.7 6669412.9 0 1933522 2370249.5 0 0 4322446 1539355.3 1562959.2 0 0 1825181.7 1750752.9 0 3834216.4 2821937.2 1320583.2 0 2515886.3 4017279.5 4036542.6 0 5196357.1 0 4112091.7 6838395.2 1929784.2 0 3625771.6 1853252.3 0 0 0 5808900.9 315.9532_53.6 - - - - - 315.9532 53.6 4 315.976_291.8 0 1015884.3 0 0 0 0 0 0 0 1047937.5 0 2182505.1 0 0 2195839.1 0 0 0 0 0 0 0 0 0 0 1019255.1 1606402.3 0 0 0 0 0 770068.6 2728057.9 0 2167949 1274729.7 1870918.4 0 1499796.2 1705944.7 1429808.2 713562.1 1429636.3 0 1654130.2 1829820.4 0 1756884.3 0 1451195.1 0 0 0 1788019.3 1368846.3 2063710.1 0 0 0 227415.1 1355647.2 1241043 2268357.3 1515364 0 1526078.8 2509470 774412.4 1571636.8 0 1004039.7 1980806.8 1576816.3 0 0 1487858.3 0 1611977.7 1635366.2 0 0 802461 1955044.3 0 1540357.6 2281782.3 854264.3 2048166.5 3083461.5 878331.2 2299835.9 1561861.8 1571611.2 1282270.2 2007369 2223985.3 1668649.2 585278.3 1510974.5 185958.9 448692.7 0 955600.8 1130855.3 2498249.7 1971570.4 2297431.7 1367964.7 736039.4 712660.7 1896239.9 2217286.8 2242031.8 907001.5 1602113.9 1875846.6 1985376.4 1484780.4 2098481.6 1405084.6 1641257.3 1401493 556699.2 2478975.9 558137.3 3130359 2198514 1208333.1 2142980.4 1918122.3 2182953.9 2107359.9 1235121 1626114.8 1951371.7 2623462.7 2834398.7 1349471.6 0 1732031 1310467.4 699770.5 2161549.5 1232739.2 1803604 0 1318046.7 0 641152.3 273981 2294278 1551555.3 1682346.6 1962707.8 1711200.8 2226180.1 1231890.7 859236.8 2182175.3 1897135.4 927231 1161997.7 1597168.6 1812330.4 1757277.8 2291372 2658645.8 1139277.7 1453699.4 1934612.2 1238260.1 1270302.5 0 1724172.5 2519788.1 1199489.1 2219922.3 2307826.7 1952379.3 2529602.6 2232079.5 2951322.3 0 1141929.3 502339.3 768768.3 3064879.6 2221191.9 1864938.4 1869818.3 1296987.4 2854703.6 2457224.4 1946890.6 2300048.5 1129301.4 925148 547281.9 1073767.7 1528662.7 0 1589771.9 956257.2 1829495.5 1917760.6 1560420.6 1862111 1849398.9 2126661.6 1916204.9 1668048.2 1067968 1544970.9 2150302.9 1761973.5 2428753.4 2107181.6 2057894.2 2236657.5 398843.6 1841748.1 1484453.7 815482.5 1861005.1 998112.4 1586453.4 1059295.4 1014605.2 1805398 2032758.4 1979405 905369.3 1307121.1 5464767.3 2010881.3 2300056.6 1484681.8 2318629.4 1326560.4 2315289.3 1595491.1 1640612 2156276.5 1621499.1 1748788.6 1464732.7 315.976_291.8 - - - - - 315.976 291.8 4 315.9778_71.8 0 6114784.1 0 2955909 0 0 0 0 0 1364855.5 0 1379735.4 0 2450551 4264862.6 1056273.3 1065953.3 1134310.1 0 0 0 0 0 0 1100823.2 2192148.6 2933563.7 4926851.3 0 0 0 0 0 0 0 0 0 0 2272280.7 0 1173166.3 1791459.4 9394112.4 0 2788779.7 0 3149780.1 0 4876567 0 1532811.3 6434440.9 1264126.9 1321848.7 3142913.8 2539169.7 0 0 0 0 0 4791745.8 0 5516093.2 0 0 0 0 0 0 0 1435115.7 1695104.7 2711965 10984277.9 0 3476688.9 0 1874628 1403162.3 0 0 0 0 0 1255290.6 3097276.2 1538402.5 0 0 0 2322206.1 1491077.1 2826473 3602679.8 1270419.3 1533294.8 1148810.4 1462199.3 3881462.2 4845789.5 0 0 3701442.2 1469419.5 5948814.9 2397760.7 3911731.4 588136.6 1302848.9 2292913.3 7774994.3 1016139.2 207964.6 0 967119.4 3795479.2 1842067.2 4152772.9 2202002.8 3287020.7 406769.5 811415.3 2774824 831887.8 2459541.2 0 3210018 6842905.4 5121549.6 4104143.2 5269540.1 8349489.4 3867012.6 4539516.1 203104.4 2163633.3 1784629.4 3386996.5 0 0 92000.2 5571552.4 6380368.9 3844031.6 869930 0 1469821.8 2044948.5 754301.2 7938119.1 696995.3 0 4128389 6049962.6 508881 4158193.1 1318191.9 1920032.3 3279713 3385542.1 2581607.8 0 4067188.3 3749126 0 4619938.5 4096259.1 2375372.6 4607511.2 4283687.9 1496050.6 3547935.7 8404914.8 0 3946653.8 4152555.9 4382852 3878350.9 0 5230843.1 3423427.3 3628121.5 0 3543133.1 2214934.9 6509195.5 2025122.7 3347625.5 767880 2850244.1 5236974.4 5260648.6 736345.5 0 826880.7 1986734.4 5145413.2 3678175.6 1092772.5 579875 0 438262.9 0 6774769.3 5545182.5 0 0 5258696.2 5096356.9 6325490.2 7237686 1478624.6 4516233 4780341.2 577786 3770878.4 262793.3 5341382.6 4686425.4 5254581.9 1410745.6 0 6140036.9 1155232.7 744444.2 6882177.8 2411538 3093425.4 1653523.1 862911.2 2412527 4792365.8 2746962.1 1767313.4 6664419.3 5588159.1 3248386.7 5035305.1 3111418.6 1966478.3 0 2076975 1470984.1 766584.6 1048482.5 2253032.6 315.9778_71.8 - - - - - 315.9778 71.8 4 316.0035_51.1 0 0 0 969946.6 0 1902189.3 0 0 1703309 0 1361917.2 2410250.2 0 1979823.4 870108.5 0 657675.7 0 1616564.6 0 0 4514451.3 0 2243672.5 0 2959134.5 1864346.3 2458653.2 3140263.3 3845474.3 2734047.9 0 0 0 4833056.6 2908836.3 0 0 4076690.7 0 2126237.9 5799143.9 0 0 0 0 2906966.5 0 873042.9 0 0 0 3214156.7 0 2053479.8 0 0 0 0 0 0 1001255.8 0 0 0 1543216 0 0 0 0 0 0 2385261.6 0 0 0 0 0 1444393.7 0 5540006.6 0 2337727.6 0 0 0 0 1188066.8 0 0 0 2986342.5 0 0 0 3366556.5 0 0 0 2166022.7 0 0 0 0 2334867.6 5359696.4 0 0 3177794 1722577.7 0 0 0 976705 2182991 595693.4 0 0 0 0 0 0 0 3117589.6 0 0 0 2638001.1 1735113.6 5282147.6 0 2263724.1 0 0 0 4499874.1 0 0 1177556.9 0 3174629.5 0 0 0 1852677.7 0 0 2062304.5 0 0 0 1141928.6 5110663.8 2313338.7 3738805.7 0 0 2086967.9 3312057.6 0 1042161.8 0 0 0 2783923.3 0 893743 0 0 0 0 0 0 0 1329732.5 0 0 0 0 0 0 0 981793.2 0 0 2408953.8 0 0 0 0 0 0 5415143 0 2036640.6 1952891.7 0 1794069.9 0 0 0 0 0 0 0 0 0 0 4243856 3538931.1 4391828.2 0 2602551.8 0 0 3062130.1 1545987.2 4012576.6 0 1336782.2 0 3952831.5 0 0 1337309.4 1797930.8 5717251.3 0 0 1236191.3 3987000 0 0 0 0 1215754.4 0 1958209.1 1043858.1 1833158 0 0 1768310.8 0 1414195.7 0 0 316.0035_51.1 - - - - - 316.0035 51.1 4 316.0328_61.7 2572156.6 0 0 0 0 3232869.7 0 1208309.2 1969447.2 5536473.9 0 726986.1 3625667.7 3020326.5 1250149.8 3043110.3 2319666.6 3327318.3 1327607.1 2557447.4 1936971.1 0 0 0 0 0 0 0 4463066.3 0 711990.7 2000845.4 0 0 1326949.4 0 8826240.5 0 0 2098538.3 0 0 0 3047267.5 5435702.2 0 3616689.6 0 0 0 0 0 0 0 3510534.4 1609609.6 10454134.8 1655026.1 0 1712990.8 1437539.8 1723849.2 2221677.4 3892623.5 0 1381462.4 3601850.2 0 2717336 4189975.3 0 1354069.9 0 0 0 0 2059998.4 0 3448729.5 3811062.9 0 3963251.9 6568597.8 0 1157947.8 2575717.3 2046934.8 2087818.7 3889430.4 1362255.2 0 783733.8 0 0 0 3316854 2348105.2 0 0 0 0 0 0 2307532.6 3340821.3 3705211.2 2796517.3 2559766.8 0 2719539.4 1308958 0 1287320.8 2758241.9 3616966.2 3952165.5 2474779.9 0 2062176.4 2896956.8 882776.3 2139400 1856207.5 0 1973027.2 3360240.6 834607.9 2226205.5 4777911.3 6231593.6 833497.4 2510075 0 0 2653443.6 0 869467.5 0 1361384.4 740477.5 0 5094800.3 0 0 4455473.1 10191265.2 0 4831035.4 0 0 0 0 0 0 0 0 0 901237.4 0 1054081.9 2086139.4 3425682.3 0 0 0 0 0 5802801.5 0 0 1146659.4 2148721.2 4661287.6 0 0 0 1081525 2491273.2 2566282.3 3970244.3 0 0 5101148.6 0 4703096.1 875714.4 0 0 3351256.5 0 5840969.1 3924887.6 1565770.5 3342558.2 6230575.7 1992444.8 0 0 0 0 0 0 3048607.3 0 0 5274475.9 0 9219142.9 5137353.8 0 4745834.9 0 1326178.9 2826494.2 3278114.3 3569334 3616327.4 2542239 2455899.4 0 4180116 769445.1 0 0 786610.5 2518927.6 0 1393196.9 1428566.7 3177238.7 2452697.3 5739790.2 533214.5 2353840.4 0 6135687.4 3706046.7 1869212.8 0 4825573.9 762479.1 0 1697699.2 0 0 0 1360411.4 316.0328_61.7 C08088 Efavirenz M+H Unique InChIKey=XPOQHMRABVBWPR-ZDUSSCGKSA-N 316.0328 61.7 3 316.099_70.9 1182623 0 0 0 792027.6 778145.1 687266.9 0 682925.3 0 0 0 754116.1 624514.3 697764.5 0 773055.9 0 0 1030682.8 656537.9 764044.8 742890.1 0 846144.9 5775982.7 0 0 984186.4 0 662367.4 727479.2 0 795453.5 751845.1 0 0 927710.3 0 0 1285212.6 848552.5 0 699172 0 1179762 1260045.7 1000829.9 0 0 0 0 0 0 279394.7 910514.2 822705.9 1065958.4 283635.4 0 1173413.7 0 1473823.2 289155.3 1636736.2 0 0 0 1108108.8 0 0 0 1222031.2 1999167 0 0 570133.4 1942621.7 0 1165735.2 0 1406464 1384476.4 0 237862.1 438860.1 0 0 3521308.8 0 728942.9 3650851 360871.8 841524.2 215485.6 532080.8 248246.5 0 0 1531849.5 0 0 0 0 263270.8 624996.6 0 794687 1008980.1 995120.3 0 932372.5 876295 1054061.6 0 865689 0 0 0 841874.3 0 0 741234.3 0 1111103.7 536627.3 0 780280.5 0 759197.2 698152 809790.5 936825.4 934539 827225 666762.8 660362.7 0 916484.3 1149656.9 1238424.4 0 0 506521.2 0 990542.6 0 5747225.8 0 0 0 0 0 0 1431886.9 0 0 0 0 912193 0 0 226677.4 0 4316027.8 0 742609.1 506558.6 0 1684478 277056.9 1782637.7 0 0 0 591568.7 0 664327 0 1783367.6 1050730.4 453041.6 0 727184.4 1119590.4 676199.6 622887.8 0 860635 791550.7 0 846068.5 490628.2 565171.9 0 0 0 0 0 0 0 0 1279427.7 0 675047.1 0 2040068.7 1218903.5 1085430.6 0 880652.8 192129.7 1014460.2 0 2131612.4 1656289.8 1882073.8 0 712016.1 835671.7 0 0 0 0 1773121.8 1146113.6 1180826.9 638223.5 1698735.4 0 0 0 23332.1 362470.3 0 409197.4 175181.4 0 0 0 460946.9 0 0 0 0 0 0 316.099_70.9 C01736;C02713;C05191;C05512;C07770;C11188;C12226;C13690;C13691;C15586 Nebularine;Purine riboside;N-D-Ribosylpurine;N-Acetylmuramate;N-Acetylmuramic acid;N-Acetyl-D-muramoate;Dihydrosanguinarine;1314-Dihydro-13-methyl-13benzodioxolo56-c-13-dioxolo45-iphenanthridine;Deoxyinosine;Sulbactam;Neburon;Kloben;Norchelerythrine;12-Dimethoxy-(13)benzodioxolo(56-c)phenanthridine;Dopamine 3-O-sulfate;Dopamine 3-sulfate;Dopamine 4-O-sulfate;N-D-Ribosylpurine;Purine nucleoside;Purine ribonucleoside M+ACN+Na;M+Na;M+H-H2O;M+ACN+Na;M+2ACN+H;M+ACN+H;M+H-H2O;M+2ACN+H;M+2ACN+H;M+ACN+Na Multiple InChIKey=MRWXACSTFXYYMV-UHFFFAOYNA-N;InChIKey=MNLRQHMNZILYPY-FTNICRTINA-N;InChIKey=CNXVDVMAYXLWPD-UHFFFAOYSA-N;InChIKey=VGONTNSXDCQUGY-RRKCRQDMSA-N;NA;NA;NA;InChIKey=NZKRYJGNYPYXJZ-UHFFFAOYSA-N;InChIKey=DEKNNWJXAQTLFA-UHFFFAOYSA-N;NA 316.099 70.9 4;4;4;4;4;4;4;4;4;4 316.1175_27.5 3470278.4 8527896.4 3376808 0 0 7045620.7 6437023.9 0 1922908.6 0 0 0 0 0 0 0 0 0 4883651.8 0 0 29731723.3 2773621.6 0 0 7841616.5 14332401.2 1234034.8 28180551.9 0 0 1604324 4395683.9 0 0 0 0 0 1946368.8 0 3998504 0 0 0 0 2650399.4 0 2077313.7 2928435.1 0 2098189.6 928400.1 0 4412353.7 2518527.8 2290074.3 6398842 6728415.7 0 0 0 3535175.6 0 3566190.3 0 0 0 0 0 0 1841092.3 0 3122043.2 23412052.2 0 0 0 2124538.6 0 0 0 0 0 0 0 0 0 0 0 0 4474367.4 0 4278817.7 19016509.1 0 0 0 0 5847037.1 4285458.4 0 9936651.8 10795295 0 0 0 0 0 0 0 0 5131743.5 0 1044848.2 0 3163115.2 0 0 0 0 0 0 16499494.3 3023920.8 0 885010.5 0 9730070.5 0 0 1329934.4 27679220 895817.5 8915026.8 1817454.1 12823315.5 0 0 0 0 0 4804449 0 0 0 1679708.8 0 0 0 0 4374466.9 3225779 0 0 0 2341497.3 0 0 0 2773729.9 5930584 2534804.2 0 3557491.4 0 41158263.9 2928153.6 0 4925840.1 0 3385194.3 3077456.6 5958614 8319067 2917595.1 4010948.3 0 0 11376036.9 3598525.9 4700039 32807075.1 0 5081142.8 0 4501191.7 10343879.3 2835083.4 6962918.9 6757702.6 0 3677499.3 0 0 10515966.3 2683292.5 0 0 4196456.9 3578118.5 0 7806087.2 0 0 3157290.6 0 0 0 0 0 0 0 13037307.5 0 0 0 4055822 0 0 8157830.7 0 0 0 2268461.3 0 3938496.4 0 0 0 0 0 2251198.8 0 0 0 0 362986 3591264.2 0 0 6514773.9 0 0 4331747.7 24935678.2 0 5615533.4 316.1175_27.5 C08528 Hippeastrine M+H Unique NA 316.1175 27.5 3 316.1293_77.6 9228641.1 1579115.2 3822096.9 3451602.9 7141937.6 4905011.5 6723128 5160253.5 8436476.1 0 5220278.2 7805333.2 6130964.2 6365558.6 5704651.9 7129513.1 6417660.3 8483863.4 6917513.3 7869394.6 7506629.1 8623878.4 6601977.1 6745560.5 8764883.4 3879264.7 3084652.2 7014597.1 11116638.3 3972494.5 7267759.3 7197568.8 5673629.9 5874050.6 7600802.4 5315972.8 6262226 8543553.3 8367420 6472755 5760363.5 6514928.5 7457169.3 7841971.2 6407032.3 7487245.8 7453881.2 6839878.1 2729135.5 2771435.1 2921004.2 3332972.3 4372107.9 4164848.3 6290300.3 5898828.9 6231088.2 6490240.6 5282012.7 7636329.9 8906665.4 5256206.2 7336207.3 5759136.2 9450304.4 9563252.7 6806623.4 6931614.3 6577615.6 9578632.6 4404398.7 6584602.9 6694089.8 7873061.9 3741311.9 3830700.5 6511294.9 8738992 7283040.2 6920346.3 5780769.1 8644615.3 11981160.1 6114517.3 7452321.8 7169152.8 7079221.2 6934000.3 8038314.6 5433251.3 7371390.5 5133674.5 10483867.2 6814971.9 5130315.4 7289263.9 7183389.1 2859909 3063987.6 2896614.8 3745924.5 3742017.9 3721028.9 7441613.1 7334359 7139046.2 7438575.7 6283529.2 6874073.1 6998039.8 8874769.9 7555059 8364119.6 8251612.7 6865014.7 5739336.3 6173935.7 5038520.4 6018182.7 6481034.2 7008261.9 6304964.2 6179948.8 2720621.2 6334416.5 6550424.7 16493938.9 4403117.3 4851852.7 7003041.6 6060780.2 5754741.5 7388595.2 6990399.1 6041113.3 5360297.1 6508971.6 3155839.1 6903041.8 6871882.4 6895099 6614703.8 7751081.9 6671392.6 7977868.8 8053836 6067583.2 5568219.6 4273529.5 2534902.6 6737399 678094.7 7749734.8 3797819.3 6819642.5 4139470 5628735.1 4811429.7 4424994.1 7472535.5 6543963.1 7324021.5 3799412.8 7358111.6 5246566.7 11355310.3 6177028.9 6983038.3 6915023.1 8155051 7161806.3 8105155.8 7040268 5168488.1 1262570 5541557.7 7129939.3 8679810.8 7912686.6 7870510.6 6933660.6 7648020.9 6785514.7 6349151.3 6853362.7 6284719.5 7708829.6 7446244.6 7946090 5749973.7 7258741.8 6418941.2 7518442.2 7473762.7 7813408.1 7610303.3 5267740.3 4438723 2729626.7 2765078 3362340.5 3280698.7 7939349.8 5845287.6 7994005.8 9423350.4 7534312.7 8249639.8 8813406.2 5116259.3 7653518 7971609.7 6519743.9 8203719.6 6994642.3 7478203.3 8223530.3 7966026.3 6379528.6 7901052.1 8511879 9929351.4 3733394.2 3924632.6 6754633.6 7638494.7 6086390.3 7213492.6 5330408.5 9836608 8826969 6231847.2 7024754.7 5195714.7 0 6891066 6332310.9 7313185.4 5080755.1 7086145.8 4562516.3 7414905.7 6028397.8 2719856.9 2729441.9 2191842.6 5523797.6 316.1293_77.6 C03068;C06952;C07078;C08062;C09222;C10628;C10654;C10843;C14897;C15579;C17114;C18868 3-Hydroxyhexobarbital;Cimetidine;Lomefloxacin;2-Hydroxy-6-oxo-(2-aminophenyl)-hexa-24-dienoate;Melosatin B;cis-Hinokiresinol;Casimiroin;Apoatropine;p-(34-Dihydro-6-methoxy-2-naphthyl)phenol;Flavanone 7-O-alpha-L-rhamnosyl-(1-2)-beta-D-glucoside;Spirolaurenone;Napropamide M+ACN+Na;M+ACN+Na;M+H-2H2O;M+2ACN+H;M+Na;M+ACN+Na;M+2ACN+H;M+2Na-H;M+ACN+Na;M+2ACN+2H;M+NH4;M+2Na-H Multiple NA;InChIKey=AQIXAKUUQRKLND-UHFFFAOYSA-N;InChIKey=ZEKZLJVOYLTDKK-UHFFFAOYSA-N;NA;NA;NA;InChIKey=DPXXJCMMMXZVSW-UHFFFAOYSA-N;NA;NA;NA;NA;NA 316.1293 77.6 4;4;4;4;4;4;4;4;4;4;4;4 316.137_29.2 0 0 0 9524779.6 0 0 0 0 0 0 7929238.7 142169.8 0 0 361601.8 0 0 0 3401039.1 0 0 0 0 2262521 0 3376283.5 7258620.9 11612362.5 0 5741790.3 0 0 4402158.1 0 2979836.2 3782950.9 2388065.6 0 0 0 0 1389475.9 2869304.9 0 0 0 0 0 1045476.6 0 4075355.2 2241849.2 0 0 0 0 0 0 0 0 0 1128771.7 0 0 0 2106022.1 0 1500843.8 0 0 8283595.4 8763490.1 0 0 0 0 0 0 1552186.5 0 2885140 0 0 0 2345038.9 0 0 0 0 2968754.3 0 3583489.7 4872383.3 0 0 0 4359521 0 0 3981772.2 1297736.4 0 0 0 0 0 2367718 0 0 1488872.8 2704984.9 0 3010946.9 1216843.9 3375912.7 0 8232596.5 8640985 1413584.1 0 4926019.9 12953611 0 0 1498820.7 0 2943646.2 0 2356228.7 0 0 7803564.8 3630273.2 1424617 0 4956295.3 2696188.4 0 0 0 1310551.4 2025480 5264326.3 0 3492316.2 0 0 10560436.8 5639142.3 3605871.5 0 0 4420899.8 6349299.6 0 0 0 3248354.9 6177401.5 0 1974190.3 0 2856031.3 0 10017009.8 0 5472736 0 4406189.4 0 0 0 2154662.4 3482948 9352334.9 17728317.1 2877792.7 3454307.5 0 2961337.7 2697327.7 0 0 4021977.1 3570482.1 0 2132025 0 1743732 0 2390753.9 0 0 1729656.3 2099111 2555066.2 0 3772292.3 4740059.7 4009933 0 7205373.9 1913654.2 0 0 4078757.6 0 0 0 0 0 0 5246351.6 0 0 0 0 1277987.4 0 0 1459796.6 0 0 5989736.6 0 0 4785303.3 0 0 1297704.2 0 12552217.2 0 0 0 3539625.1 406436.6 0 2346684.4 0 0 0 0 4305716.8 7896403.3 4801299.1 2029734.1 316.137_29.2 C17208 Neosaxitoxin;NeoSTX M+H Unique InChIKey=PPEKGEBBBBNZKS-HGRQIUPRSA-N 316.137 29.2 3 316.1754_22.1 2087196.7 2737756.5 785794.6 775219 2797785.6 769097.7 752421.1 7824687.6 3798553.8 5086961.7 750878.1 2133309 3682388.8 2959289.9 3509337.6 4527464.1 4182654.6 6145440.2 723450.9 6101316.1 3788403.5 0 2144154.5 4496540.3 9065459.1 1482366.2 4571629.9 6166717.9 3002838.7 2915982.6 6027881.9 3692804.2 728664.1 5354174.2 4150966.3 722479.6 6781101.1 3780603.1 2296505.1 3565900 3072438 3381857.9 2140818.7 4841382.8 736668 0 2597084.9 749663.8 0 0 734479.8 2578693.8 0 5968023.6 5824733.2 2669576.1 4188133 4818511.1 0 4452750.1 5602356 4243667.4 3917188.9 4167433.3 4386889.3 2956248.5 244491.9 4259885.9 702271.4 7451013.1 3813098.2 5212829.9 2565897.4 4517528.8 0 7539158.5 5723022 3589728.4 4905141.8 2172840.2 6476891.1 4404390 2591823.7 1345067.2 391326 269496.3 3574465.3 2551871.7 5577643.1 5113283.1 1134650.9 2227135.6 4246426.2 3658177.4 0 1477496.4 828813.9 0 375267.8 3730175.8 1807742.6 0 20289.4 3227258 6709295.9 3697614 4237154.6 2987773.4 4032622.3 6726433.2 3213549.9 4771981.4 2686441.7 5190756.2 4174512.5 3546445.2 3303340.7 0 4032709.7 2136460.4 595234.2 0 1467375.6 0 3402026.3 4282691.2 2459329.9 8419991.8 51770 925899.1 3809762.4 0 4404792.9 2161786.4 1790866.5 7117558.5 2275239.5 2680181 5721421.7 2734007.7 5962328.3 3550500.8 0 51289.7 1821268.2 4159613.8 0 40754.8 7530407.6 3774497.2 0 0 3048254.3 3009184.7 6129371.9 5083961 2881681.1 6465856.6 3291621 1010901 3443066.6 2781896 3166411.5 5275629.9 1487272.5 3096657.7 4026447.3 501699.9 2571968.2 5804643.2 4425203.2 0 2485866.7 0 0 2817591 6937164.7 3947572.2 6072350.7 3713146.1 2198237.7 0 4249638.2 3735996 6107848.3 4506240.6 4843555.2 2194541.7 6790564.7 2997768.6 1050873.9 5805770.5 1536003.8 4610002.8 7565134.6 2043613.9 0 0 3651307.5 753361.9 0 0 0 96932.6 471647.5 4931436.9 6384695.5 4947829.6 86413.3 3518733.3 3809328.2 5595403.7 767379.8 3304901.2 2151390.2 2403765.2 0 3829400.6 4849292.5 4280104.9 4545560 5822499.6 0 0 4061872.9 3260683.2 1367159.4 3738295.1 5265677.8 3764231.7 8153458.2 3183499.5 1658269 1794618.4 191613.8 4694063.2 119876.3 5217642 5784060.1 2186757.2 3783802.4 0 3088162.9 99254.7 0 3007249.5 0 316.1754_22.1 C02918;C07400;C10926;C10995 1-Methylnicotinamide;N(1)-Methylnicotinamide;Pralidoxime;Hexazinone;Amitraz;Mitac 2M+ACN+H;2M+ACN+H;M+ACN+Na;M+Na Multiple InChIKey=LDHMAVIPBRSVRG-UHFFFAOYSA-O;InChIKey=JBKPUQTUERUYQE-UHFFFAOYSA-O;NA;NA 316.1754 22.1 4;4;4;4 316.1969_86.2 5639675.4 1830779.1 2510474.5 2242922.6 4731655.3 2421399.7 2661669.8 1953673.9 5104223.1 2080980.6 2155312.9 1549639.8 1763641 2504532.7 3168994.8 2002221.3 2620703.9 2403757.6 1544892.4 2918717.8 2960609.1 2830937.6 2551657.1 2358126.7 2390738.4 1722177.3 1381733 2282506.6 2455465.8 2450483 2538669.5 2905572.6 2334822.7 4375196.7 3881589 1655968.4 2043083 1836656.4 2442456 1513005.6 2714048.7 2710268.9 2583919.8 3924320.1 4002833.6 3458447.7 4940939 4240359.2 1097459.8 767800.9 5275696.9 4413560.2 3384668.9 3541839.4 3234913.5 1827974.6 2755021.3 3635925 3685512.6 3248085.4 2790989.3 3671928.8 3841855.5 3274421.3 2979704.7 4770483.3 3066560.9 3715054.3 4468499.6 4607983.7 2695173.4 2343224.4 5083818.3 3364885.5 3011013 2164169.4 3308130.1 5038024.9 1933962.3 3235341.8 1568203 2480578.3 5792378.2 2111099.9 2519082.3 3151176.3 2399170.5 670101.5 2339952.2 1740883.3 2228026.6 1518872.9 1818267.2 1996934.5 3026516.7 2405084.8 1481241.4 1288145.8 718942.4 3479517.7 3526327.5 2384305.4 1734105.5 1725683.7 4296158.5 2948592.4 3821158.5 3742464 3472948 4983932.8 1252604.2 3610776.3 3631237.7 2507772.7 4078948.4 2295767.7 2186394.1 1346229.6 2325998.2 3031517 2066466.2 1897303.9 1799987.3 1352089 3313227.3 1036407.6 7538069 2992892.5 2201375.3 2836820.7 2501554.1 2082076.4 2992890.8 2411056.2 2359983.8 2047634.8 2113839.4 0 2233211.4 3438067.2 2640791.4 3349802.9 2780689.6 1510741.9 1742779.3 3772949.2 2620489.1 3073649.3 3747201.5 3371989.7 948166.3 257747.3 0 1682236.5 3812511.3 772105.2 1712918.7 2255172.4 1861674.2 2917864 5517640.6 2712820.3 1878715.7 2000961.9 1999147.5 3801747.2 3064350.1 2850776.2 1471674.6 2777847.8 4301750.4 2346071.2 4700139.9 3411461.8 429454.8 3038946.9 3832982.6 3619813.7 3252806.4 4939952.5 3562496.9 2798823.1 2289871.3 2456196.2 3322337.2 3051656.1 2484292.3 2280636.8 4580919.9 2573686.9 2954796.5 3731123 1331654.2 3164485.2 2436147.6 3370547.8 2106217.3 2117135.1 2804400.2 3213164.7 2028783.4 1838496.4 3723881.5 2984889.8 4479464.6 3201500.8 3558999.3 4312238.2 2133740.2 1831160.4 6504129.2 6461011 3289382.5 3633897.3 3319753.6 3637657.6 2112148.8 2206581.1 2633322.6 3343989.4 3598211.6 2274419.5 2259683.2 2478404.2 4699845.6 3357700.7 3639626 3228682.4 2914223.9 3129445.9 2715475.7 1671779.4 2262935.9 2381404.4 0 2167691.8 2112514.3 2851052.9 1655651.5 2256024.5 1549043.4 1285166 2309970.3 1297035.4 1261423.2 1956739.1 2008200.9 316.1969_86.2 - - - - - 316.1969 86.2 4 316.212_193.3 2214402.8 1398096.4 1866688.3 1355267.1 1867065.6 3067714 1764919.2 794474 1858990.4 1631120.2 1816420.8 1782989.6 1642543 2705512 952902.2 3105483.6 3021823.2 2164096.1 1261259 1338364.6 1631603.6 2202700.9 1553370.9 2614326.9 2388057.2 1221140.2 1526684.2 992476.2 1992571.8 1274819.6 926682.3 1473740.7 1517084.5 1490605.7 2708593.5 2105326.5 2195536.5 2359247.1 819650.4 2035801.3 2403194.6 2764626 1713559.9 1587710.2 1352684.8 1832278.4 506557.6 1800176.3 404235.2 1363594.3 938649.1 338156.5 822625.1 1076340.7 1154019 1279699.4 2522974.5 2989257.2 1538536.5 2544580.2 2078016.7 1902205.5 1386554.7 1914002.5 2086639.6 1550356.9 912570.1 1728400.2 1369034.5 882179.9 3721422.8 1393140.3 979388.6 848025 1095045.4 518443.7 1049093.1 1418700.4 1640868.6 2706877.8 1624012.9 1545671.6 1668294.7 1381645.5 1498621.5 1772641.2 1725006 1606456.8 1676421.1 1854861.8 2065542.3 2023118.6 1303926.6 2055649.5 728963.7 2100780.3 2364574.1 1751747.3 1609301.8 1533489.9 1142812.1 2024899.3 1212115.7 1229986.2 720505.1 1273018.8 2076856.2 1700218.3 1973193.8 1668438.7 1779788.9 1931369.4 297828.5 2105737.6 1590325.3 736685.7 1851835.7 2328884 1332989 2601922 1601025.4 1520572.8 2276675.4 981909.6 1022535 1766884 986104.8 2700572.3 1909746.9 1560440.3 2215181.1 1461423 796905.1 2017101.3 732472.3 1560522.2 2791094.9 6993.4 2065219.6 1105707.6 1949122.5 1567226.9 1916972.5 1642932.2 1758196.4 996801.4 0 2256418.2 1106574.8 1149309.9 0 1343354.1 2572261 2056433.8 2356627.5 2282365.5 1319612.5 627028.9 1912896 2296959.4 1899739.5 1257499.8 1800471.4 2601312.5 1285531 0 1602692.6 1802999 992649.1 2460359.6 1255448.5 1361882.6 2253097 1144275 1061582 2164565.1 1175350.6 1972025.6 345828.7 0 0 1754228.6 2377887 1899679.1 1435386.8 2403081.8 2297061 1432100.6 1338569.5 1293341.7 1671386.3 1223881.3 1596843.3 2035459.9 850378.7 1464301.9 730296.6 568088.6 1039969.9 1270126.6 870577.3 1676583.2 0 3314552 1114471.2 1145996.5 966266.9 594961.2 1077662.4 1191850.5 993846.5 1512178.7 1616043.6 1544655.1 2152544.5 1710612.7 2388865.4 2222022.3 1509700.6 0 1215624.5 1093420.4 0 1861502.5 1293263.6 1604934.6 1090299.7 1701589.2 1251736.2 1875558.8 674367.9 1985928.4 2203901.3 1487894.3 1061691.4 2281716.1 2997774.5 1475979 1502495.2 1669571.9 2921407.8 949622 1410409.5 1253699.8 1735800.5 883298.8 2023935.3 316.212_193.3 C12946 Butoctamide hydrogen succinate;Butoctamide semisuccinate M+H Unique NA 316.212 193.3 3 316.2483_31.7 76676468.3 34334350.6 69495820.9 59347887.9 105609695.1 346355094.9 50270544 41539187.6 174902345 338505996.9 53467809.4 72072314.3 44925754.2 44809397.6 70913429 72713070.9 69568753.7 185699521.5 414592078.7 113829661.8 113928725.7 287107419.6 74575877.3 85029959.7 150636431.5 56483363.4 91073128.2 284570133.8 367241919.4 122234704.8 76574440.1 55738554.3 210048566.2 64917748 101169629.3 193340221.3 155467758 166905366.6 45767191.1 99531196 52042353.2 242527227.4 151294369.3 80179750.4 229307337.5 191162093 106491357.4 78381126.9 59059874.4 53613612.3 49783955.5 56828474 112586595.7 90337175.5 331947450.7 72984860.7 43960634.6 275467237.7 51769230.3 86020662.9 106509892.8 135867952.6 53553422.9 193232530.5 173418389.4 274156560.8 40863911 137848317.4 64096306.7 162868041.5 123937241.6 323523978 182381510.3 272820088.5 67030253.7 72584479.4 203257987 108651782.4 92986037.1 62197481.2 136260200.4 68991477.6 261809969.9 40744013 53401070.6 33309283.8 66783089.3 52298889.8 322162329.3 137370123.2 44696004.6 50716827.8 21623030.5 144199395.3 52238307.4 115405066.1 221068746.5 80436752.3 89894585.6 41516843.8 36098368.6 69641934.2 72513167.1 84284747.9 182903771.1 87270181.4 141541773.6 331890154.7 111031479.7 114185240.4 151179762.4 64158345.1 238505071.4 80710244.1 101732941.1 248934541.5 273142407.2 48371205.5 242406149.8 92759165 60141361.5 128976953 83653275.5 73563529.4 129065076.4 73503882.4 208918149.9 48007762.2 69230622.6 80340828.4 53148672.3 423561146.7 354823629.6 68715604.5 117089871.5 210091076.5 76361758.6 83905398.7 89554793.4 68283677.7 96362010.3 401177969.9 65834105.9 40217544.3 136352556.9 121640852.8 84595179.2 84539985.4 47651965.2 60901690.3 68756741.3 52849989.8 116836126.2 60975213.5 109051512.6 70673627.7 146874982.7 62763078.7 73269543.1 179961426.4 180405231.2 95989611.2 56027523.2 108553947.2 233094394.8 498074895.5 126391990.5 123071887.9 188340250.2 102953749 55994322.6 203525298.1 82535212.5 74063753.3 54154958.6 78779669.5 88178995.5 76101849.1 320695808.5 178143936.2 486442893 160584497.9 83974004.5 167890985.7 143082433 71147034.7 234984385.4 237510396.2 120960397.7 149412239.4 51552400.9 52595509.4 213533183.1 162526995.4 266653470.4 93863155.8 95306254.6 67725146.8 47209996.2 31899217.1 66851641.5 68164322.8 281047192.7 184134785.8 48025568.5 120465935.1 195673392.7 55071657.6 100594284.5 194110166.3 79748842 71403040.5 264326955.9 29867882.9 144566706 52542626.1 255650756.5 287181146.8 122384659.2 230244594.1 158128838.2 297021931.2 96512265.3 75424755.4 76590242.6 247724058 69620432.8 93190959.1 54272985.9 84934018.8 429068157.7 234800193.6 94478766.1 85917032.1 83863267.9 131258176.6 37292703.3 92511972.9 253698268.8 81827102.1 46661279.8 62819327.4 86072309.1 49449896.7 63747189 29299034.1 60333670.7 316.2483_31.7 C03299 O-Decanoyl-L-carnitine M+H Unique NA 316.2483 31.7 2 316.2564_25.9 528151.4 0 0 0 854835.2 9576805.6 4865174.9 5000181.7 5225390.5 14229813.1 2037664.5 5135152.3 1401783.4 0 2441684.5 2519524.7 112953.7 1711863.3 3301089.7 2448500.4 4704053.4 3250791.5 3931963.9 0 2845702.7 0 0 1096863.7 2308616.3 2551587.7 1175588.5 5555616.3 1107225.8 2987014.9 0 2693062.3 0 1149692.2 5807172 231757.7 1533155 4738839 4070055.5 799174.5 11033044.6 8939842 2461752.9 5434903.8 0 0 0 0 0 0 107947.7 1472562.5 1591169.3 0 2250141.4 6209148.9 0 2817105 641637.2 1536891.5 0 2503170.7 7172635.5 1415572.2 6227502.1 0 3501062.2 0 5436376.9 0 0 0 0 3919161.6 5337704.2 4340421.2 884776.6 3374419.1 0 788789.8 4930596 5785074.4 5610718.4 0 4722757.1 658539.3 141770.4 905343 0 0 1142926.9 5608831.7 8775501.1 0 13500326.2 0 0 0 0 1636099.1 3712957.5 2406555.3 2130972.8 0 4266029.1 4328689 1240766 2498866.2 3278288.7 2295033.5 3726580.2 0 1907076 1241975 0 4599927.1 1692515.4 3593909 2800133.3 0 2351570.6 0 3876114.1 3530866.6 2247804.6 1723073 1287090.3 3935835 0 2414326.7 1809222.3 1903663.3 1479488.9 0 4074570.5 3312888.9 4496017.6 0 1815253.3 0 6575917.5 11959353.7 0 2063083.5 18081533.8 0 0 0 4330566.6 0 1887005 970624.4 2910212.2 2261962 2418371.5 12206363.4 2571879.2 4844685.1 2318314.6 3652648.2 0 0 4460063.6 3686441.5 12867973 1550055 1955102.1 0 2207402.3 1723171.4 0 0 3395911.4 618938.7 0 0 9768267.4 0 1345264.3 209980.4 2405522.8 1710911.5 0 0 0 1730969.1 2892461.1 631211.3 5384901.4 3896985.8 0 2522121.3 0 0 0 0 0 0 0 15807322.8 3253569.7 2723187.6 3888777.2 2215361.7 2102162.6 1036158 3324097 5619391.9 4573665.5 2263117.1 1623485.9 1698274.7 5438142.9 0 2061253.5 3698661.5 3335611.9 1524410.4 0 0 13928191.5 4637791.6 1183284 1725853.7 2145276.8 3231077.6 0 2933515.7 1499782.1 2303200.8 0 3290982.2 2785935.7 1430552.9 0 2916865.5 1693976 4239675.3 2034691.5 0 0 0 1489927.1 316.2564_25.9 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_[+2];M_[+2];M_[+2];M_[+2];M_[+2] Multiple NA;InChIKey=XEBKSQSGNGRGDW-YFHOEESVSA-N;InChIKey=CQSLTKIXAJTQGA-FLIBITNWSA-N;NA;NA 316.2564 25.9 2;2;2;2;2 316.2843_22.2 3882701.9 77773459.5 537942.4 18855258.6 5537487 6443280.6 1883026.5 6519723.5 5430509 18094970.5 5672045.9 5943454.9 2005043.5 1144211.9 4413229.3 1886821.4 1582087.6 6543092.6 7283236.5 8807013.7 9831502.4 1490653.8 6396519 1154583.2 5387879 658669.6 591600.6 4895622.8 5577197.2 5022957.6 2502382 3729315.1 3942357.1 3106804.2 64503679.9 3776495.4 1129990.2 1985757.9 3330993.8 4387806.8 3553713.2 5771344.2 5322118.5 2357594.1 7322787.9 10147816.5 4863304.5 7456417 649575.4 20132172.1 92996697.4 71360518.2 17051452.3 22911535.6 1073558.5 0 3174304.7 3758617.9 0 2901135.8 380214.5 5274257.8 0 6495669.8 3107393.9 34696497.2 0 0 5663313.4 23374507.4 4036294.3 0 2510698 0 44694287 25431672.6 0 3400003.6 5495696.4 7398106.6 459518.7 4749621.1 2055447.8 0 0 4992912.6 0 373127.8 5760014 1329197.1 0 1394211.9 424980 0 0 5388670.8 10442513.9 15253972.4 28743065.5 86150745.5 107652196.7 10596158 2358276.4 4041956.1 9412343.6 3420130.5 4076203.6 0 5734819.3 3239173.9 2675358.2 6748799 2085102.8 4057543.2 6683712.4 0 4767284.6 2176594.4 2717095.8 5897273.1 3205625.9 3901783.5 4654458.9 14920543.7 3172325.4 2902632.3 2766914.1 4288288.5 2537235.7 2701736.9 2255883.4 6137858.9 2755813.3 6581988.2 3329748.2 3655552.3 3148246.3 2287019.2 5095682.2 4195317.8 6750230.2 2343520 3817177.8 2003962.6 8306128.9 30498225.7 65773416 17610237.6 55108619.4 66260559.1 55147455 572801.7 644746 797870.7 2287499.8 2067844.3 1596046.8 2698647.4 2268751.5 2391079.2 5784209.7 1727017.3 2371778.8 4614080.5 1633458.6 0 3924545.2 3765115 8125304.7 1996525.8 3007037.4 0 2284977.9 12073593.9 10223220.3 14126346.4 3757508.9 789097.2 0 0 9105229.5 627212 1108235.4 1094295.5 5255509.3 2440621.2 642637.2 0 559643.3 3742252 1561497.1 2955774.3 2707759.1 4842224.9 3656928.9 1835784.3 50331050.7 60179135.6 74254793 87587645.6 0 20254452 0 14756338.1 1703030.1 5602490 5755408.7 4069541.5 2704991.7 2449748.2 27539674.2 5283365.5 8114816.5 3932592.6 603556 2449106.1 6821386.4 552809.6 4259792.5 3792087.3 4489827.8 3628134.3 0 0 6476792.5 2192806.4 2205421.9 1808009.5 4933957.2 7150538.9 0 9406199.3 4433850.9 2191227.4 1538122.7 4189383.9 6145284.3 1620568 2690481.5 5522003.8 2527697.2 7480644.7 5427789.9 19964836.8 15542250 89063983.8 2925955 316.2843_22.2 - - - - - 316.2843 22.2 4 316.3211_24.1 32863914.6 27640409.2 17464490.6 16323243.4 28954092.1 32141325.6 24629697.2 27386529.2 32476708.8 30012983.5 26620383 27472255.8 31684890.7 25841357.8 32826662.6 30246569.6 29908191.9 32802861.3 28334480.3 35432381 32161308.6 31562588.9 29226029.7 32131318 34832199.1 17330688 18088144 35787009 35461609.7 30351127.1 30622567.5 31060045.7 29178222 29710229.3 37959943.5 25947394.7 35570087.4 29558722.9 28349634.5 27890877.9 28338779 27475444.5 30295264.3 29138062.5 29885052.4 31670355.5 31403940.7 27279628.4 17546623.1 17194770.2 25641307.8 28729976.6 17958343.9 18325461 32757547 29599162.8 35750116.2 34430870.7 33304879 28565276.6 27788758.6 35181778.7 29690622 30171017.7 28628069.9 39453122.9 28877208.9 30973183.7 29655614.3 30850013 34815540.5 31029139.9 28021943.4 27874642.9 19134068 19916566.9 27629099 23898364 32674912.9 33265171.4 31009917.5 30348464.2 36670778.6 29991366.1 24359164.9 23318185.1 30541245.5 24160492.5 37385627.9 28885829.3 31099395.6 29134581.9 26425544.6 31960191.5 28912131.6 31086876.2 31301650.3 19975159.1 16505947.6 27673215 26563967.4 19168427.8 18762749.7 27812049.6 32805627.8 28822246 29349725 32828456.2 26416573.6 31165263.2 30345828 29035758 29273828.3 28130249.9 28347909.1 26741806.4 22344537.6 28233667 30576995.8 27672106.6 28269735.9 29279037.9 27030957.2 17275380.1 30204011.7 29611100.7 40509840.1 25675275.1 29378954.2 27152766.4 25370342.6 28803901.6 29504426.9 33049940.5 35607787.8 45513305.5 35734554.5 24224554.5 30195821.5 21714744.2 27151172.4 29946097.4 27878956.9 28575857.9 37834068.8 29605012.5 21931612.7 18736463.2 28191837.9 24103783.8 12773246.1 15218354.2 34875605.2 32842065.8 30331914.7 33280050.3 29881628.3 28787643.2 26609693.2 32391882.4 25854296.6 27343151.2 29222654.7 32258328.4 31774775.1 40491103.8 28290771.6 32568491.5 31590038.5 32183282.3 34227162.5 28625764.2 29248484.6 16352080.5 20855906.3 27919318.7 34394434.5 28294863.5 30583541.5 34291280.5 28073279.6 26835117.9 29900143.4 27411386.2 27518811 24964050.2 35561601.9 27452729 29045405 29335172.1 22364707 34927419.3 26848167 28341756.6 34567517.2 30550719.7 29181282 32597879.5 27031233.2 30553028.9 17869838.9 17269475.8 30771049.7 29248558.1 29796126.9 33317480 29221854.8 30683235.8 26407874.7 32536623.5 36243334.1 25691384.1 27831425.2 34268825.4 31120333.7 28579289 28530987.3 29028298 29111629.9 30733767.9 28964375.1 26231940.6 19109094.5 18577026.9 28213438.8 27673634.8 24649688.1 29726031.4 29434614.9 30930703.7 29437582.5 27160649 29899779 26428811.6 37089353 25919159.5 26103645.8 28583169.6 28797038.4 30803577 29590562.3 31474258.2 31722551.2 18327966.6 18082543.1 26120379.6 44075992.3 316.3211_24.1 C16535;C16794 Nonadecanoic acid;Nonadecylic acid;Tuberculostearic acid M+NH4;M+NH4 Multiple InChIKey=ISYWECDDZWTKFF-UHFFFAOYSA-N;InChIKey=BEOUGZFCUMNGOU-UHFFFAOYSA-N 316.3211 24.1 4;4 316.7749_55.8 256673263.1 161472739.5 195041428.7 197506959.9 247972496.3 282424177.5 288081164.1 265191496.5 285721080 264660876.7 302417249.7 268876189.5 270481317 271918298.8 275886103.3 273353813.9 261975800.1 271432561.8 285724472.9 273672627.6 273973038.1 275534771.5 268413373.5 301165627 283774001.3 203240764.5 201822016.2 248461046 302295091.5 308041091.8 271626907.1 278740100.3 282516256.7 257802881 328487774.4 273804539.5 284604249.8 286946381.5 269962515.1 266247102.2 306230786.8 275809150.4 286823722.6 256990003.9 260112450.8 303626643.9 268549036 244153498.3 198216518.9 192507001.9 164448257.3 186894658.5 232321912.1 234887829.3 268125658.5 283189725.2 263899554.6 264517519.2 296203321.4 278053423.6 295159133.9 315421668.3 293325892.2 266526383 293337244.3 334414872.7 279188807.5 267292064 305427444.6 308339549.8 277899973.4 260325717.9 255471104.8 288969072.9 220680251.1 222123941.2 276583063.4 288290609.2 267366096.5 289515007 275717397.6 308139206.6 367841601.4 259103617.3 273611439.2 250737462 258165949.8 271253212.1 273376820.8 238204249 298757109 259524201.5 220376417.1 285171745.2 263182774.4 261278002.4 256285052.7 190734939.9 186861198 176391210.4 175309239.2 202768142.1 198986357.6 286775033.8 272721687.2 260321110.2 287112057.9 254216625.4 276962556.5 303472091.2 296374381.5 275657457.4 288239583.8 270005912.6 292739371.3 250315311.2 276375492.8 253893032.3 260857942.8 259425553.4 249722177.6 291247945.8 262182676.1 202116816.7 280206183.8 254975518.3 436326188.8 259288578.7 254554019.3 259500008 259228143.5 259057208.5 294819999 281017123 252551631.8 271329082 263937376.2 0 265873577.3 262231019.2 268286089.7 263755441.3 260063772 247633271.9 289849636.3 333584153.1 267516450.7 268385555.1 231959362.6 172832885.2 254261635.7 132976745.9 252318714.2 256023840.8 269181059.2 280155681.5 256095150.3 245712856.2 223955467.3 291462465.1 267363437.9 260882276.3 273534782.7 271997593.6 310167352.6 352677765.1 269399202.9 271318604.7 287371680 280358786.8 274911838.4 285107777.3 282312522.1 243573392.7 159594881.8 282282147.6 286006255.9 291176935.1 275277175.1 296281685 291115839.1 269799365.5 253395971.9 272061211.6 257682439.7 262641468.3 280506858.8 249644178.6 275901347.6 267158399.7 254814647 267390078.6 243747893.6 258892533 273890301.1 275962580.5 285502592.3 269545508.5 173604247.2 180189151.6 201317449.8 193742708.4 280751894.2 303640454.1 292615177.7 295670416.6 304898907.3 300654102.7 285281149.3 277209218 293692382.2 295289650.4 282427490.7 296488869.9 284347296 300080045.9 282126893.1 283415816.1 259746764.5 285233519.1 278078352.8 289019959.5 212849572.8 207503145.8 281246475.5 276955160 298869997.2 281849036.7 256617194 273556534.4 271227814.3 227049564 258729556.1 256695871.8 0 255836112 254760573.4 279765720.6 273502000 271174162.1 270385675.7 273111812.2 254297066.8 190647190.3 183023469 164159273.8 263285328.6 316.7749_55.8 - - - - - 316.7749 55.8 4 316.8582_58.2 0 2170694.6 1070245.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2190701.2 1812183.7 3955872.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2890185.6 0 0 0 1956800.9 3294014.8 2905570.8 2111314.9 2130438.5 0 0 0 431230.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2041418.2 2295988.1 0 0 0 0 0 0 0 0 0 0 0 0 3360795.2 5694296.5 0 0 1147136.6 0 0 0 684504.3 2528140.9 2770968.4 3226775.7 3541143 3405063.9 3121897.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2529335.2 754189.3 3304607.6 0 0 941948.2 0 0 0 0 306631.2 1953185.9 0 688318.5 0 0 0 0 0 0 0 0 0 0 0 2532148.7 2329459.5 3539308 2800166.5 4426863.5 1707508.3 1457646.8 0 0 0 2087232 2264927.7 0 0 1874152.7 0 0 4418961.6 0 0 0 4244679.1 0 0 0 0 103756.4 2545543.7 2069350.5 0 0 0 0 1878301.9 1089985.5 0 0 0 0 0 5709044.8 6452494.1 0 3761197.3 1092434.2 3115691.5 4944167 2197627.7 4082557.2 0 0 2221547.5 2782288.5 3184540.6 0 2616725.5 4124609 0 3821648.1 0 0 0 315682.6 0 0 0 3515421 828542.8 2500642.1 0 0 0 6638975 0 4509899.1 5684315.4 2817129.1 2585709.9 2167375.6 4187790.1 1831738.3 0 0 0 0 1421131.2 0 0 0 603701.4 1790088.5 0 519584.9 0 0 0 0 2773649.5 2557242.3 2865986.8 0 316.8582_58.2 - - - - - 316.8582 58.2 4 316.9387_26.6 1491034.1 319902.8 314760.8 331284.6 275130.9 257672.3 218471.7 248325.6 303460.7 357021.5 303823.2 282863.8 278077.3 299274.9 283245.7 0 246946.6 302095.7 283193.9 0 206901.4 0 313631.1 296480.1 283877.9 5439173.7 6409214.7 0 285539 387536.9 322591.9 301581.2 271599.7 0 0 359830.3 337509.4 0 0 333397.9 378054.1 447137.6 280545.6 304109.8 414497.8 434592.2 284711.9 391284.5 374807.6 1467873.7 227189.2 69572.3 5601099.2 5456659.1 76732.4 72101.2 72960 71779.1 81887.2 72588.1 86272.6 65496.6 0 84603.1 82738.4 98736.8 76659.9 72486.7 0 106368.6 61935 0 63476.9 96974.3 8372814.6 79721.6 71850.1 83841.2 69534.4 0 64469.2 86884.6 72918.1 61426.4 86005.8 83395.3 91256.8 65299.3 94248 0 72301.2 65048.7 85855.8 0 74497.3 82273.8 0 2021244.6 5395614.3 0 0 2587118 5669675 0 0 0 0 0 13417.8 37591.5 5472.5 4907.4 0 0 0 0 0 26089.9 1940.6 19618.2 0 0 0 3430373.4 0 36458.6 338557.8 73051.1 11904 35310.7 0 0 0 0 0 0 0 858514.8 10058.8 0 0 32562.9 0 0 0 0 5653233.7 7228394.7 0 0 1090057.4 109484.4 0 131189.7 143225.3 151584.2 104716.6 100099.8 95599.1 0 110670.3 125939 113025.9 184201.5 0 0 169033 94896.5 128292.9 0 124158.7 0 106999.3 9143740.3 108944.8 120112.3 0 63393.8 0 123639.9 0 171139.4 0 0 0 0 0 0 0 0 624523.9 118382.4 106236.7 0 0 0 1773988.5 1338070 0 0 6830054.8 2768734.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4568632.8 308540.1 0 0 0 902147.8 0 0 0 0 0 0 743602.4 0 0 0 0 0 0 0 0 915867.2 959845.4 0 0 316.9387_26.6 C13427 Pyrithione zinc;Zinc pyrithione M+H Unique NA 316.9387 26.6 3 316.9851_71.5 1352691.8 0 1135392 1196914.9 1156348.8 1264881.7 3581098.7 1709742.4 2283881 8240599.5 2624799.8 1549912.7 4361999.6 1817038.8 1724638.2 1949341 1299177.7 2725153.4 5111781.9 7753087 2142644.6 1360776.5 1604867.7 8923254.9 5637320.7 2286417.7 3189940.7 1260902.5 3088107 1393106.9 1860716.9 1317120.9 1656571.4 3955892.6 6353265.6 1383517.2 4156102.4 4833367.8 1624043.7 4884149.5 2962407.2 4820597.4 2126533.2 2510422 7001027.1 5735723.6 12642551.5 5606996.3 3031712.8 2276987.2 0 812958.6 10297500.5 12183482.2 777535.2 2142490.2 2203398.3 2686732.3 1149413.4 3258331 1344552.9 647400.3 4559187.9 1247405 3039298.8 1701700.1 4082565 785638.9 6310524.8 8099200.9 1988051.6 3962775.4 2524932.5 7816132.9 1861041.8 2936196 963940.3 800866 1836912.1 4531228.1 1686719.2 6966563.2 4132029.8 5383969.1 6079405.8 4188552.2 4940412.1 2501791.2 2008509.4 1454821.4 2355719 1162120.8 2487764.6 6035090.7 3025984.6 3679009.7 8257455.6 1689011.8 579847.7 4609719.3 277889.4 0 0 924817.2 4745527.4 3443468.3 757229.3 6894328.4 4408019.5 4352320.4 3605693.7 3461203 4423297.1 1001559.1 5074681.6 8059265 2511270.5 1831620.4 5405420.9 5172755 560826.9 245609.4 3845163.2 1032776.8 3159327.7 6788417.5 1487607.9 4619198.5 1501989.8 4295429.6 5676556.5 4470479.8 2692387.1 4276093.4 6291774.1 1588782.1 1579135.8 0 5638858.3 3314114.5 223243.4 8954352.9 158132.2 1331891.2 1010494 10369759.3 3389570.8 4551600 10178904.3 0 1719334.9 137709 41983 1363467 624525.2 381819.2 309818.5 809771 72613.2 4187328.1 3807450.6 3827584.8 1875700.4 2812730.9 3787362.6 4505878.3 1978131.4 5949785.4 1703934.2 774248.8 3717600.1 2071116.4 5633854.4 6673620.8 92943.3 206206.3 1074261.1 8283948.1 4665124.5 5502582.4 3280697.8 4054263 4181156.4 5234970.1 7961264.2 4088514.8 5581904 2375773 6802153.2 5242393.2 4448102.3 4816861.2 3324209.1 10952032.3 7280272.7 6060045.5 1046610 0 0 0 0 0 2194938.2 545880.4 402521.9 1949962.5 4609265.2 560775.6 5786866.9 2685654.1 3308093.5 6835945.4 5413753.6 5100492.4 5987076.6 4612870.4 2819370.7 10487422.9 4103802.9 4206587 4691283.7 6488956.5 342276 6695916.8 868334.1 5904960.2 1127382.7 3067314.6 1173316.5 9356570.1 9750085.8 2817403.1 2858926.7 2910683.4 0 1207907.6 3562512 4427925.7 1600268.3 3366855.1 4219711.4 5097634.8 2654277.4 1816835.4 558982.5 864576.4 370475.2 316.9851_71.5 C19004 Lythidathion M+H Unique NA 316.9851 71.5 3 317.0559_117.5 2599218.3 56833115.4 50996004.6 36213569.1 5252584.5 2215408.2 0 1945149.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22192918.4 35449873.4 5050483.1 2048459.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23108071.2 28171668.4 59744187.2 47531509.1 62071118.1 44166944.7 10118753 1443678.7 1141143.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 51831891.5 58271135.5 5204421.5 1403219.3 0 1015155.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23139642.1 29016658.2 37684472.6 34615333.6 19305636.7 31133383.2 2650371.5 391067.8 0 0 0 0 222782 0 0 0 0 0 0 0 0 0 0 0 0 0 15346589.2 4052974.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 42632392.9 55588298.6 58867328.3 17577545.6 20223209.1 10593921.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53176923.4 15459388.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40325424.6 31110846.6 50463971.7 50015248 34974672.5 52835727.3 1218957 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37402783.2 53956453.8 1958317.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16613426.1 31877125 20615605.4 0 317.0559_117.5 C00455;C06664;C06686;C06981;C15250;C18282;C18283;C18701 Nicotinamide D-ribonucleotide;NMN;Nicotinamide mononucleotide;Nicotinamide ribonucleotide;Nicotinamide nucleotide;beta-Nicotinamide D-ribonucleotide;beta-Nicotinamide ribonucleotide;beta-Nicotinamide mononucleotide;Thienamycin;Griseofulvin;Estazolam;3-(34-Dichlorophenyl)-1-hydroxy-1-methylurea;Hydroxylinuron;5-Chrysenecarboxylate;4-Chrysenecarboxylate;Azaconazole M+H-H2O;M+2Na-H;M+H-2H2O;M+Na;M+2ACN+H;M+2Na-H;M+2Na-H;M+NH4 Multiple InChIKey=DAYLJWODMCOQEW-TURQNECASA-N;NA;InChIKey=DDUHZTYCFQRHIY-RBHXEPJQSA-N;NA;NA;NA;NA;NA 317.0559 117.5 4;4;4;4;4;4;4;4 317.0694_71.1 829044.6 0 0 0 843267.9 1426052 626267.7 1041179.2 877496.6 431815.9 1157480.1 1219006 1145034.1 1275861.9 751038 451148.5 956246.1 680057.1 1219785.5 1666688.5 1000722.8 1201867.3 482095.6 842497.9 1779925 0 1199626.7 756780.4 2191456.1 0 1840857.2 2124283.3 1144729.6 255082.2 4184272.3 0 850806.2 1454703.9 1855582.4 1947590.7 359401.4 0 485889.7 918156.6 674835.1 1575381 550494.1 1338745 751375.4 0 0 421383.8 462466.3 2162897.3 691816.7 951203.9 2446920.5 3305653.9 684175 1038101.6 1646326.2 468714.7 1275985.2 544904.1 1665506.3 2196957.1 2015937.8 796006.7 508267.8 367564.2 1156601.5 431471.4 1735424.6 1067170.9 0 2097774.8 388002.4 1407317.1 1063451.7 2390576.7 0 2324279 1118121.7 1131170.6 846667.4 1400046.3 804692.5 420821.5 1481282.6 397399.2 1359529.8 767717.8 0 785100.9 1347659.6 945094.5 0 371998.4 0 0 0 0 0 1136409.8 1208836.2 883168.4 1417520.3 880720 735059.5 1687719.6 1837450.3 1793127.4 1328175.2 897447.3 0 1052495.8 689266 1006222.1 804182.2 1045346 551569 1130335 1122813.5 631826.2 787207.4 0 1439813.4 1115266.2 0 1211673.3 1400334.7 723755.6 1986137.4 2325773.3 1190004.6 0 713687.5 0 1136506.4 637081.4 1023042.4 1070674.3 515681.2 1034770.3 1042778.5 1707488 715422.8 672745.8 4908886.9 0 2450494.3 259764.7 616901.2 564162.9 1954494.9 1245034.7 421463.7 0 755697.2 1417516.2 1124374.6 596758.6 1105535.1 393804.8 347690.4 1851403.3 609321.9 1369027.3 743522.9 757266.7 1041659.9 1463135.5 1967362.4 0 341428.7 1131891.9 785629.7 3479102.7 2356956.1 2137335.4 0 1085203 734276.6 1003257 565337.9 2191325.1 604269.8 1097729 1339158.8 934501.3 1613350.9 1960082.3 789746.5 1420878.3 568589.1 397243.2 0 0 0 0 0 0 1254924.4 0 2400297.6 1113265.8 1181653.8 2418839.5 1440861.5 0 954486.1 1026247.3 2472709.9 910310.1 762960.1 959158.8 1842630.2 309464.4 1163335.7 1022992.5 1545031 894227.8 0 0 1150220.6 1742402.4 979561.4 1565967.3 487630.8 662167.1 1683613.3 305957.3 628476.7 467240.4 0 103741.1 1656209.3 1256945.2 0 2072758 1878740.2 1431974.5 778287.8 633279.2 234132.7 0 1288262.9 317.0694_71.1 C07315;C07937;C12022;C13785;C14592;C15242;C18925;C18974 Sulfamethoxazole;Riluzole;Phosphophosphinate;TRAM-3;(2-Chlorophenyl)diphenylmethanol;N-Methyl-N-nitro-N-nitrosoguanidine;1-Methyl-3-nitro-1-nitrosoguanidine;Methylnitronitrosoguanidine;MNNG;8-Chloro-27-dibenzofurandiol;38-Dihydroxy-2-chlorodibenzofuran;Ditalimfos;Cyanthoate M+ACN+Na;M+2ACN+H;M+ACN+H;M+Na;2M+Na;M+2ACN+H;M+NH4;M+Na Multiple InChIKey=JLKIGFTWXXRPMT-UHFFFAOYSA-N;InChIKey=FTALBRSUTCGOEG-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA 317.0694 71.1 4;4;4;4;4;4;4;4 317.1146_23.4 457529.2 5178214.2 8545386.8 13494274.2 1055284.5 650947.7 1006779.1 687761.9 751133.7 1207342.5 460843.9 1011410.9 875353 1327377.3 837821.1 1181638.4 956380.3 736289.8 741736.4 1320119.1 1214732.7 856338.6 859369.9 677452.9 1597989 14546762.3 13997456.9 1260733.7 1194603.5 1537766.8 1068651 1645843.2 1099143.2 674566.9 1750601 2295303.7 1321599.4 1013026.3 740731.6 859489.3 480159 704234.2 952641.9 625023.3 0 583553 467976.7 458714.9 12317335.8 9448489.4 4203284.1 6054257 7846194.5 10137086.5 432345.6 811918.5 388713.3 1713293.6 1120573.1 465781.8 901851.3 493386.1 1233512.5 528009.4 1007388.1 556853.1 1581204.4 1144187.8 1140737.1 1362305.6 550253.7 1845706.3 1438317.5 427434.1 14485718.6 15142415.7 608643.5 377889.9 1171953.4 558367.9 0 555621.3 522072.1 559200.2 898501.8 565448.7 556980.7 568207.2 555607.8 819611.7 949627.6 1654316.6 2425595.8 523278 528465.1 564931.9 620440.3 12806979.3 8389407.2 4303287.4 3785694.9 10554644.3 14917893.8 894627.3 471670.8 509280 1435601.6 518937.3 2113307.5 798697.4 1036044.4 1056733.1 541287.4 572361.3 0 0 540693.4 570427.7 569767 611629.4 539885.4 1152369.8 526955.2 12302629.9 649117 385059 904497.6 581173.4 1126281.3 568179.8 1460576.6 587086.7 2019020.7 2570929.6 1224824.6 1009645.9 1443567.5 1028002.7 1115057.6 553429.2 580060.4 1853366.9 819633.3 1318220.4 612942.5 1476009.9 8766162.5 10744977.8 12585825 9887250.1 13395177.9 12221129.9 740512.9 355963.4 923943.5 1012388.5 250945.8 0 840609.8 560388.5 528138.2 1327641.1 1297823.7 1023566.6 432218.3 5083228.9 735028.8 505388 0 296496.5 890958 1585838.9 1075762.7 10693178.5 12074477.6 362940.5 290501.5 2003971.8 843298.4 403829.6 0 2718393.9 296616 1261383.3 598509 323326.6 597229.6 1078795.6 326370.5 331433.6 602108.8 709947 1464917.1 715434.7 619369.7 506441.2 7512680.5 10115199 7693837.9 9628462 8734603.9 8142804.1 568995.4 526814.8 0 406915.9 1129807.4 1707203.8 434875.4 0 501200.6 416085 537242.4 729527.3 1615251.8 688507.2 453123.2 1081515.8 477148.5 466482.4 881779.8 911999.6 12192418.9 7111910.3 759992.9 483840.5 430115.5 2224840.7 671021.1 578740.4 0 568701.2 846642.7 1250163.3 683116.9 1009882.9 523814.2 439676.4 116251.9 0 916854.1 788665.5 503589.5 12839196.8 13853537.7 7587146 983383.7 317.1146_23.4 C07731;C08472;C09003;C14719;C14888;C15049;C15153 2-Hydroxy-6-oxo-6-(2-hydroxyphenyl)-hexa-24-dienoate;Avenanthramide A;22-Dimethyl-8-prenylchromene 6-carboxylic acid;Methallenestrilphenol;N-3-(6-Hydroxy-2-naphthyl)-22-dimethylpentanoic acid;alphaalpha-Dimethyl-beta-ethylallenolic acid;beta-Ethyl-6-hydroxy-alphaalpha-dimethyl-2-naphthalenepropanoic acid;()-Methallenestrilphenol;()-3-(6-Hydroxy-2-naphthyl)-22-dimethylpentanoic acid;()-beta-Ethyl-6-hydroxy-alphaalpha-dimethyl-2-naphthalenepropanoic acid;(2-Butylbenzofuran-3-yl)(4-hydroxyphenyl)ketone;2-Butyl-3-(4-hydroxybenzoyl)benzofuran;(-)-Methallenestrilphenol;(-)-3-(6-Hydroxy-2-naphthyl)-22-dimethylpentanoic acid;(-)-beta-Ethyl-6-hydroxy-alphaalpha-dimethyl-2-naphthalenepropanoic acid M+2ACN+H;M+NH4;M+2Na-H;M+2Na-H;M+2Na-H;M+Na;M+2Na-H Multiple NA;InChIKey=QGUMNWHANDITDB-FPYGCLRLSA-N;NA;NA;NA;NA;NA 317.1146 23.4 4;4;4;4;4;4;4 317.1495_31.7 1444130.2 1358092.5 0 1087211.9 3586157.8 1435609.6 1184298 923277.4 1527244.5 3128943.2 1918812.6 2910458 2806504.1 2788458.7 4894525 631455.7 1929410.6 4805853.9 2054800.7 981909.8 1896622 2136270.8 1321277.4 1126541.4 4763403.5 0 7028384.8 933456 2489014.5 1134473.5 3155528.3 3402914.3 1636261.9 1193685.2 1640327 1079000.7 1689479.9 1322348.7 682088.1 3299372.2 2092875.5 3500843.9 5246573.5 5233953.8 3250835.2 0 294755.1 3400924.9 0 0 2621697.2 1543920.6 5915924.3 2006361.9 1782980.5 1716864.9 2519821.3 1518851.2 3752371.9 1807269.2 1653598.9 0 2457718.9 1574022.6 2258938.1 3591563.4 2589089.2 1113627.2 3401775.6 2120673.1 0 0 2187372.1 1840462.6 0 2771055.3 1584985.4 3101156.5 3306312.6 649328.3 3003828.4 0 0 889096.3 2283279.3 1979258.6 3255327.4 772828.1 0 404145.2 7254075.2 2251507.1 0 1029963.7 0 2772744.4 2132004.1 532646.2 2130957.8 795398.2 1177698.3 784238.7 1562784.5 2199976.1 2214808.9 885096.5 3475446 1843633.3 0 3609782.2 3347619.7 668988.7 5030150.6 2549811.7 2585335.6 2951300.7 4743625.9 3819296.2 2564584.4 0 6995038.1 3408022.6 1225444.8 469721.4 3495543.1 1573352.8 0 795899.3 1220261.3 1258041.2 966989.5 4503952.8 3819135 1272896 1960597.5 3688730.6 2792455.7 0 0 1388221.3 1380875.5 3786382 5395172.3 1164859.8 1865717.8 1764289.1 0 0 0 1292463.6 3042664.4 881833.1 2284734.1 2966659.8 0 892092.3 1695203.5 0 1917008.6 2003094.7 3884344.1 1988737.2 4480436.1 1161602.2 5407957.3 4462292.9 2549329.1 1813970.3 1884486 0 1092023 1025594.5 3629341.1 1811818.4 732275.1 7921320.2 1331214.5 1850433.7 2646404 2565968.2 3251946 2411413.3 1333773 6192498 0 3015742.2 3048551 870487.9 2696971.3 0 1741067.4 762576.3 1014187.6 1731532.1 2492048.5 2428665.2 0 0 0 1193544.2 1230208.3 949028.9 5546311.7 0 2485555.2 4440161.5 0 1565553.2 3700561.9 0 549814.9 5696852.9 0 3076843.2 0 2261185.9 4890526 5228772.9 1429684.7 2183389.9 3570189.7 1349936.7 1522065 0 1194958.7 1726340.1 2876139.2 1521438.9 1724780.1 2081565.6 4925435 1114175.5 1406735.9 1700924.8 0 1945529 1498290.5 1861052.5 0 1170170.4 1402078.7 3915614.5 3004475.1 641692 646803.7 0 0 317.1495_31.7 C00951;C02537;C09608;C10426;C10662;C10927;C12330;C14500;C15129;C15261;C17917 Estradiol-17beta;Estradiol;beta-Estradiol;Estradiol-17alpha;17alpha-Estradiol;Phaeantharine;1-Acetoxychavicol acetate;Dubinidine;Cybutryne;Irgarol 1051;23910-Tetrahydroxyberbine;19-Norandrostenedione;delta4-Estrene-317-dione;Estra-135(10)-triene-217beta-diol;2-Hydroxy-3-deoxyestradiol;Estra-135(10)-triene-316beta-diol;16beta-Estradiol;Coixinden B M+2Na-H;M+2Na-H;M+2H;M+2ACN+H;M+ACN+H;M+ACN+Na;M+NH4;M+2Na-H;M+2Na-H;M+2Na-H;M+2ACN+H Multiple InChIKey=VOXZDWNPVJITMN-ZBRFXRBCSA-N;InChIKey=VOXZDWNPVJITMN-SFFUCWETSA-N;NA;InChIKey=JAMQIUWGGBSIKZ-ZDUSSCGKSA-N;NA;NA;NA;NA;NA;NA;InChIKey=BIUULCNWWFDCPG-UHFFFAOYNA-N 317.1495 31.7 4;4;4;4;4;4;4;4;4;4;4 317.1936_206.8 1568152 1116574 0 0 684540.1 621151.5 1111968.6 1658854 1007381.1 786937.5 1424924.9 1043764.7 842973.9 446828.3 2069571.1 793266.4 1245772.4 1272706.3 1412129.7 1083077.4 647801.5 1048753.2 2109990.3 637340.6 578283.3 919191.4 900417.9 518073.4 0 1874226.7 1464444.4 1401505.3 1036496.7 618365.1 1149735.8 738049 1245296.1 654360.4 1417069.8 1112243.1 1752435.2 1020579 513334.2 1489807 1061228.9 1219843.1 1432482 940821.4 1129797.1 1050680.7 544503 1383032.6 1573009.1 0 293758.2 325292.2 1176950.7 1049428.1 1185424.7 468551.4 1120034.7 1040899.1 1152123.8 1033134.3 1045025.8 651640.9 963901.8 693210.2 950968.2 1556656.1 605055.7 1654987.2 1336923.9 1523609.3 965362.2 0 1236544.8 994118.9 1137404.3 964683.2 1161956.1 1219655.1 798592.6 478796.7 1444428.3 1604567 1256124.9 1153583.8 1147599.7 768189 893517 1925517.7 1056391.9 1719042 680270.1 1557613.8 674082.9 1606702.7 145514.4 637607.1 0 0 1333049.3 1055208.6 645587.3 536282.1 986878.5 859317.9 556142.5 894924.1 684484.9 980293.6 953643.8 924358.8 1215829.2 1121079.1 877343.2 1367802.1 1200543.7 512711 1363836 1724667.5 1398536.3 1560382.1 677891.6 446997 868433.6 1558498.4 492304.2 887606.3 951756.3 1542993.5 903017.8 799077 873388.2 963434.8 1111798.4 1472329.8 2167067.9 1114960.1 878416 1144472.6 1858811.5 1482676.8 973508.4 1304836.7 0 333743 0 517112.2 990772 951096.3 1757750.3 1175058.3 1470314.1 1357487.6 1555133.9 1779212.2 1093618.4 1270394.3 946389.6 730698.2 1115772.3 881732.5 906831.2 0 689035.1 1079395.5 721922.8 735846.5 1427487.6 1067005.3 1545481.6 0 0 706326.2 488889.1 2223972.7 1369517.1 597038.1 1024052.7 983736.2 842618.2 1483906.1 489870.4 1428128.7 1412684.1 607356.8 696236 1321507.4 658122.9 973346.8 1799452.5 896257.6 1043590.1 1124044.1 1328984.5 487157.7 443375.6 1248203.9 205562.8 0 1357191.1 0 1670052.5 1015311 916963.5 485050.6 1630605.6 1261760.4 1055251.6 1070109 1043918.8 896541.5 1036679.6 888054.3 1627554.7 1550811.2 941140.1 659573.1 1177939 923269 0 1419340 0 1177944.4 2492100.8 1334477.2 845902.1 875635.8 430519.9 918352 881038.2 1223503.9 1043292.6 1282313 719531.4 1617070.5 1337272.8 928151 755650.9 872878.7 720306.4 675171.3 0 0 923843.9 317.1936_206.8 C09200;C14621;C15065;C15092 Geissospermine;9-Fluoro-17-methyl-11-oxotestosterone;9alpha-Fluoro-17beta-hydroxy-17alpha-methylandrost-4-ene-311-dione;9-Fluoro-11beta-hydroxy-A-norpregn-3(5)-ene-220-dione;9-Fluoro-11beta17beta-dihydroxy-16alpha-methylandrosta-14-dien-3-one M+2H;M+H-H2O;M+H-H2O;M+H-H2O Multiple NA;NA;NA;NA 317.1936 206.8 4;4;4;4 317.194_88.1 5728640.5 1404088.2 3314710.8 2370866.8 3280803.5 2576470.8 2837153.7 1803123.3 3078161.9 2244803.6 3268440.9 2085395 2696847.1 2377570.2 3304540.7 3084518.5 2386266.8 2106847.9 2804595 3106882.4 3672277 3203628.2 2927552.1 880287.4 3571382.2 2665995.1 2598452.6 3936619.7 2024162.6 3649263.3 3353885.6 1903262.8 1856322.8 2034752.2 3341795.4 2397653.8 3240571.1 1944129.2 3232302.1 3290339.3 3279041.4 1820403.2 2635625.9 2781148 4123909.4 2725642.9 3843215.6 2937752.7 0 1625270.3 4658622.8 2436236.2 1625593.8 2094588.9 2962078.9 2552327 3812804.6 2206239.7 3076695.2 3252497.9 2483990 3355152.5 2669836.2 3365940.3 2285014 2831578.6 2486400.3 3303510.1 4915828.8 3557696.7 2155272.3 3566442.8 2556329.5 968069 1827564.6 2064389.7 3888119.9 3582662.3 4313915.9 2142059.2 3534158.2 4391675.4 3988437.9 4457434.9 2442716.1 2733718.9 2805186.5 3083702.9 2218455.8 3476364.1 2749562.7 3446802 2612918.8 2701534.6 2188605.7 3551268 3371149.6 1612721.9 1113940.8 2145458.5 1471196.7 2043679 1597510.4 2931437.2 3761912.1 2445267.8 3456708.2 2463344.3 3114258.3 2924261 4573283.6 4071336.8 2796457.3 2394454.1 2118574.5 3543839.6 3835948.3 3009603.3 2232523.1 3317521.2 2091041.1 3762863.9 2848328.7 0 3686290.2 2671861.7 2358098.9 2695382.3 1097889.3 3252375.5 2305712.9 3253168.1 3550808.9 3479454.5 3575413.2 2492689.1 3134688.1 4995935.2 2544795.1 4001569.7 2611729.5 1755767.7 3143415.1 2554583.4 1446305.5 3163423 1777267.7 1544862.2 0 3354455.3 3326247.5 1419048.5 3080734.3 1479220.9 3978701.4 2149513.9 2744235 2875170 3725674.2 3637822.3 3019406.7 2337491.3 3903893.4 2311221.7 2814193.1 1924402.8 2775097.8 3746310.3 1499426.6 3763399.2 3767462.4 3708459.6 2968821.2 1463071.2 1448326.6 3561765.8 2912314.5 2536510.7 2441665.8 3936240 2033003.4 2183952.4 3113189.1 3185503.6 3579731.4 3167684 3260433.8 2734011.1 4992116.4 2390436.7 3115534.5 3739789.6 3330763.5 2772216.2 2959028.9 2168988.2 1747469.2 1287964 0 1494421.2 2278788 1861851.6 3761461.7 1936014.5 1186232.6 3430252.7 2432496.5 3676500.9 3784443.8 3658451.9 3666293.3 3764761.3 2760353.2 2984661.1 3299172.2 4019333 2845315.5 2669112.9 3526510.5 2683513.2 3270677.2 3599501 1463316.7 1705683.8 4328399.3 3497172.8 3698774.5 3364253.5 3687719.3 3264511.2 2771966.1 2374541.7 3197605.4 2955021.8 634264.3 3161520.7 2408190.1 3840386.3 2963917.7 3075236.5 1799541.1 2701642.3 3175855.1 1259628.1 1679466.3 0 2377675.8 317.194_88.1 C09200;C14621;C15065;C15092 Geissospermine;9-Fluoro-17-methyl-11-oxotestosterone;9alpha-Fluoro-17beta-hydroxy-17alpha-methylandrost-4-ene-311-dione;9-Fluoro-11beta-hydroxy-A-norpregn-3(5)-ene-220-dione;9-Fluoro-11beta17beta-dihydroxy-16alpha-methylandrosta-14-dien-3-one M+2H;M+H-H2O;M+H-H2O;M+H-H2O Multiple NA;NA;NA;NA 317.194 88.1 4;4;4;4 317.213_19.7 3300234.5 35450976 26467024.9 25812220.9 4273271.7 4830124.4 5437074.2 5020267.5 5233514.3 5788899.1 161634590 0 3597503.6 3099390.1 3624261.1 3373076.2 3105385.2 3930847.4 40965666.1 4545432.5 3712712.1 3059691.1 5602708.1 53431751.9 3115573.9 28379143.4 28577169.9 26336449.1 0 172856142.6 0 4292950.9 77577707.3 3111701.5 0 68180145.5 51721182.9 3071984.3 3090043.7 3825613.5 4049124.8 0 0 3469415.6 4039175.8 4288312.6 3100370.6 3102444.7 26854199.7 27280746.3 44640254.5 81344395.8 56292086.9 54964761.5 312405.1 0 0 1380208.8 337582.4 4088313.8 0 73918439.4 0 0 0 0 258351.2 0 1818634.9 0 84761309.3 1813790.2 443008.2 4335935.4 60289973.7 60003535.6 0 0 0 0 45910259.4 0 2396128.2 0 1891929.5 0 0 866634.1 3575356.8 1823645.1 1502439 62372983 2158835.9 3596689.7 0 0 0 64175727.6 57636899.7 100656832 63602540.1 43282905.1 44797280.9 0 0 0 0 0 3347225.5 0 0 81225.5 0 0 117344472.2 0 79551408.9 91340809.5 0 0 0 102961959 0 43607039.3 0 0 0 0 63222083.5 0 0 32342300.4 1289720 0 0 32310288 0 0 271097.1 3799965 0 0 0 0 99030.6 0 42009012.4 41693482.5 77557418.4 69909207.8 43321774.1 36685938.9 0 58769334.5 0 0 0 0 0 0 0 0 52047862.4 0 118405034.5 0 0 0 85443011.2 0 0 0 0 49531356.5 39966808.7 92717883.4 83265378 0 276281.4 0 2850278.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40027040.6 47579168.5 80669602 75074016.5 41265999 40465546.6 0 0 0 0 0 0 0 63393469.6 0 1537540.9 507770.5 0 0 0 2648922.2 0 1108227.9 0 0 0 41044593 37592881 0 0 127229771.4 0 0 98453.7 0 464260.3 807033 0 0 0 110633.1 0 105487194.5 0 0 0 1535555.6 38177318.3 35220173.4 88868193.6 0 317.213_19.7 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 317.213 19.7 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 317.2515_31.1 17830421.3 11026252.8 18609431.5 12199667.8 22470804.9 76337274.2 19764816.6 8094071.8 30333936.7 60597856.5 13309418.3 27596377.2 16728442 11530811.1 16099852.8 17508687.8 22510180.6 34880459.2 55029021.9 20743667.7 32316313.1 43206543 21474322.7 25397838.6 29456207.8 22936853.5 22808731.7 48336323.9 65590996.5 27568440.8 25019853.4 14614872.8 76543594.1 12880294.8 32656996.1 37131445.2 39506969.4 35888568.6 16710407.5 33121213.7 24794900.8 36912502.9 51569504.4 18290506.1 46388209.7 54315456.1 20564108.6 21035841.8 21406993.4 25147737 1985477.7 10091114.5 30968932.8 19717354.1 40639693.2 21144976.4 24721443.5 38214967.2 14663960.6 29732752.6 37957391.1 33382099.9 9159641.3 36204522 39366925.8 78541676.5 6601252.3 30088623.2 14881293.6 37286349.5 35244136.4 95772133.9 25221091 41233434.9 26558954.1 25761234.8 35447788.8 28881859.6 26227898.6 28395294.2 34716148.7 25154159.2 56010541.4 8012889.2 23553437.6 9015504.9 20346238.9 17168932.8 45494109.2 26522734.5 6980060.7 14371814.6 13837110.2 36297392.2 8346010.4 27297604.1 38423449 22430935 22232169.3 13535942.6 173459.4 17496310.8 24535717.2 14377526.9 37758726.3 30577946.3 29690368.4 53537772 24995056.9 39949097.4 42547092.5 14288248 46037910.4 16240843.1 34563253.3 44734215.9 53105332.2 17088708.5 53992847 29770812.6 15671823.9 35202281.5 23295836.6 22356291.7 29824321.9 35119993.2 62601792.7 10128276.4 10827859.1 19294951.7 11936166.2 77729210.3 68811374.5 28181148.3 20931926.1 40721396.1 18210026.2 24736737.9 23147301.3 19538065.4 25023378 56508047.1 20100236.4 14105519.4 28942728.7 28129390.6 27410823.2 30347942.3 3556083.1 14495193 20557873.6 18811781.4 33414177.8 20251001.7 24768498.7 16299212.3 28164770.2 19776484.5 22129136.6 44271420.2 36706842.9 26166771.7 13003873.4 20044462.6 39439555.6 112119902.1 31858220.2 32272372.5 39239366.5 27064413.7 9554771.6 36941523.6 23282742.3 23192806.6 11543017.6 26439901.5 18062947.5 22150470.6 47880757 34922708.8 79942605.2 32253810.9 20574289.9 31851716.2 31394454.8 25591958 49245791.5 42788969.2 28522989 29203043 11542663.9 17625885.8 42581545.8 38090701 48994204.6 20953394.3 30817086.3 21318543.1 0 6489380.2 22739388.4 16873306 48248396.4 38699328 28518528.1 39362248.6 43935058.1 8496984.1 24943114.1 42189807.5 19152548.3 32108309.3 51397040.7 4388603.2 34813603.3 15799036.8 48863467.3 40689906.5 19898079.9 37116160.9 36079211.1 48986489.4 14570814 22574885.6 10167421.9 45098978.2 16022489.3 34046970.9 7416828.8 39093933.6 67653426.1 62356258.8 27427003 21535983.9 0 26485174.2 14773827 28067510.6 60749894.7 20502635.4 1647480.8 29221337.2 19911436.4 30275627.8 7173218.9 0 23656966.4 317.2515_31.1 C03299 O-Decanoyl-L-carnitine M_[+2] Unique NA 317.2515 31.1 2 317.269_25.8 24150393.9 12587776.8 9549157.6 8567161.3 46055531.5 144406412.2 40109042.9 26641672.8 68570160.7 132275263.2 51394464.2 55959643.5 14307941.5 17528991.6 50101908.9 25302875.1 14404581.4 63149051.5 54549929.6 30835820.2 50483659.1 47502078 36433818.7 14866966.9 38313117.3 10325588.9 8827297.7 45332287.7 51855369.9 47365796.6 16790822.9 28360839.7 48832224.5 33849625.8 17407474 32217397.2 19610722.3 40333678.3 64023215 19140850.6 33476976.6 71174225.6 87664311.4 17859475.8 94837797.8 140515291 32482855.4 64194210.2 8376330.8 9401815.5 14548204.1 21742917.9 16952043.6 18340854.7 23970157.6 30092683.8 26423530.5 24296788.9 54441278.2 112066833.9 11957814.3 71505249.3 32611016.9 21333983 13126287.9 61514316.2 33966974.7 40027909.7 98556472.3 40696312.2 61459433.1 47181808.8 38469982.7 20598319.3 15691712.4 16901292.4 22772855.5 44718148.6 101070620.3 43306719.9 36936341 32477953.9 31801857 24810289.9 25804596.2 26409348.1 26170605.9 20732807.8 95194727.2 24630758.7 22891208.2 33332401.3 22608805.7 14164900.6 30251253.3 95359152.9 172462840.4 13646228.1 13334409.6 18417087.7 2892135.3 1499153.3 10749757.9 25224078.4 115311221.7 67058930.1 34025176.2 17064343.2 63522242.1 69935500.2 45859763 75898163.6 70036401 33053022.3 58580170.9 11726512 42134423.2 45829228.4 24050876.9 88496805.9 18908445.1 68504251.1 61797758.9 6418294.8 93130259.2 18318968.5 24548846.4 36876917.6 26074294.1 35419681.3 16655704.4 68409208.9 21706318.8 89575286.5 26776880.2 23204340.1 19719136.7 0 75535349.8 48626915 58252374 29763761.4 20916292 0 81886337.8 34022838.8 10955995.6 8801844.7 33339506.4 21443533.2 20571401.4 14459959.4 56425050.2 11728800.3 18468594.9 22733993.3 36931152 47089702.8 44283630 42041827.2 57515213 33717603.9 37523366.2 66487110.1 16569223.7 61968825.2 23914952.9 34799963.5 156920118.3 33616619.3 50852900 32286032.8 56181278.1 21600003.4 16341831.7 20030638.6 71199233 29395081.8 36731690.5 50443884.6 194441376.8 34314062.8 28372624.8 27845679 28196562.1 28296904 25207371.2 30800239.3 17668745.6 36433238.7 26887413.9 23024592.6 86838646.5 29419119.6 37527255.2 40824981.4 17869284 17026994.5 20839481.4 17076646.6 12353860 11319762.6 34527865.4 162175350.2 72747735.4 32274218 59061879.6 38962746.6 22021118.1 42183434 37868883.4 49033927.3 106621569.5 22421934.1 37856906.5 26960291.9 47903704.7 27365302.5 27839703.1 84119514.2 39450080.8 54787264.4 11110954.6 11017614.4 159082456.6 43643418.4 25881757.4 29131701.5 30971096.4 72848205 38257182.1 77943433.1 23399822.9 25854661.1 0 28562450 45564763.2 41918867.5 37058638.1 51010444.1 21452939 35974844.3 19640533.9 10532590.2 11565226.8 16282311.1 24406293.1 317.269_25.8 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 317.269 25.8 2;2;2 317.2881_25 0 4622032.8 0 0 0 0 0 0 0 0 0 0 5785410.7 18318152.8 0 26054980.2 0 0 0 13622038.2 27146273.9 0 39494195 15992540.2 0 0 0 0 0 53672749.7 17848988.4 29833551.2 0 35306417.4 20118441.7 34139195.5 19353952.1 28517469.8 0 0 0 0 0 0 0 0 0 0 0 12056402.4 8565866.6 10518018.6 9610487.7 0 0 0 26639975.9 23238376.8 0 0 8828960.2 0 0 0 0 0 0 19445061 0 0 0 0 40579335.2 19282416.8 0 0 21406946.4 26014478.2 0 0 40078515.4 0 32730738.9 15403407.9 25462156.6 0 0 19049264.5 0 0 21610970.6 32369372.7 0 11736640.6 30572000.4 0 0 6440203 0 11871740.5 23113766 0 0 0 0 25554868.6 0 17457118.2 0 33340280.2 0 0 0 0 47319331.1 15428947.5 0 36187600 0 0 0 49210870.4 0 0 0 0 16537652.7 0 0 0 0 0 21044455.9 0 12105570.3 0 20308740.7 265414.7 0 0 0 25802235.7 0 8125523.5 0 28940044 0 0 12108720.2 15317238.6 18868238.9 12049908.1 0 9677666.8 13050820.6 0 0 0 0 0 0 0 28736891.4 0 14057619.1 61668202.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25452497 0 21349884.4 0 10119976.8 0 12567330.8 10873040.8 0 0 33290454.8 0 0 0 16110623.3 14114147.9 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 4639378.1 0 0 0 37558328.6 0 0 40142171 12064981.4 0 0 14610197 0 317.2881_25 - - - - - 317.2881 25 4 317.3244_24.1 7286286.1 3483349.5 0 0 5018125.3 4990694.4 4619431.5 5114052.7 4985839.3 3924286 4662508.5 4332641.8 5342122.4 5665088 4800495.1 5476211.8 5423300.6 4515490.5 4481941.9 6255567.6 6292826.9 4970624.7 4730631.1 5994548.7 5709460.5 3413833.9 1263889.3 5624482.1 0 4290975.5 5614711.2 5087572.9 3618117.3 5166471.8 6519640.7 4918026.9 6159922.7 4461304.5 5077691.8 4984014.9 5163671.3 3720267.3 5651446.4 4121280.7 4410394.1 5289079 4607542.2 4409437.7 0 0 4161876.1 4030616 2189141.6 0 5463029.7 4697020.2 5864680.4 5138771.6 5534641.6 4048695.8 5065381.9 5428119.2 5071412.3 5245821 5190885.2 6133677.9 4886646.7 5472361.3 4644658.1 5533334.6 5798062.3 4986992.1 4967471.6 4479626.7 2154230.4 0 4821148.7 4326734 6048503.2 5260990.5 4770167.3 5457491.7 6581028.2 5090543.9 4602954.8 4024694.2 5850116.1 4182192.2 6686949.2 4821002.1 6273197.9 4678068.7 4639696.6 5129122.7 4970216.7 5174087.5 5642139.3 1808051.7 0 4602998.4 4048419.8 0 0 4637409.2 5235513 4736605.6 5142546.2 5411158.4 4382003.4 5980053.9 5925337.8 4477532.2 5026137.2 5021208.3 4324347.7 4071112.1 4114808.9 3672089.5 4411080.3 5799251.6 5138727.9 4635947.7 3962896.3 0 4308251.2 5495394.5 6347764.2 4339173.7 4181650.6 4411759.9 4827436.2 3810032.7 4675611.7 4816172.4 5938149.5 8158196.9 6017467.2 0 5065361.9 3045108.5 4588517.8 5699015.1 4808591.1 4883939.4 6209434.8 4461470.1 0 1904203.4 0 3474140.6 0 0 6429951.2 5790624.3 5686753.9 6133865.5 5991675.1 5665840.2 4961482.5 4888488.1 4515600.1 5150562.8 4178584.6 5326579.2 4000877.9 5290387.2 5013040.9 7025596.8 5392857.9 5385884 4963006.7 4540516 5309710.1 0 0 4583503.2 5049368.2 4859555.2 4549195.5 6491579.8 5129945.6 4532443.8 4392860.5 4057779 4318762.8 3692469.9 5526995.7 3998941.4 5389474.1 4369088.3 3205319 6520689.7 3601892.8 4968439.3 4915283.3 6197491.5 2633585.9 3033334.6 5210641 4716870.4 0 0 5831911.6 0 0 5078775.2 4481699.6 4867343.3 4767335.2 5505500.1 6182338.9 4456744.8 0 5524643.4 5049211 4329106.1 4179515.7 5391493.8 5274757.9 4345710.7 3646522.8 3500128.2 0 0 0 5343876.8 3846399.9 4318059.7 4791947.8 4718199.3 5063432.9 4142756.7 4988306.4 5069018.7 0 4655012.8 4341321.6 5020076.3 4366088.2 4299539.1 5386194.4 3960943.1 5704597.4 2237549.1 0 0 8396997.6 317.3244_24.1 - - - - - 317.3244 24.1 4 317.8504_61.4 0 6713299 2207520.8 2114426.1 0 0 0 0 2680067.6 1207466.2 0 0 0 0 0 0 0 0 0 596874.9 0 0 0 0 0 2413097.1 2181848.6 3824880.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378536.2 5343931.1 2215375.3 0 2083078.4 1569569.8 5769068.1 7451153.3 3231285.7 3370198.3 0 0 1485491.5 1067072.9 0 0 0 0 0 0 0 884813.6 0 0 0 0 0 0 0 0 3136303 3283989.1 0 0 457328.4 0 0 0 0 2853502 0 830966.3 0 0 897651.7 912632 0 0 2246159.5 0 0 0 1577755.3 2838825.6 2427802.9 6463974.5 6406754.7 3334054 2895018.7 0 3145082.7 3446222.3 0 1697739.6 0 2709805.6 0 0 0 1234260.6 0 982009.7 0 0 0 0 0 0 0 2705867.3 0 0 1908575.7 926916.4 0 0 785144.1 1063477.1 1082086.2 1004647.9 869791.3 0 0 0 0 0 0 1216067.5 1353553.2 0 1154407.2 0 4373861.8 4444318.3 7858104.1 7588500.2 4135120.8 0 0 0 0 0 0 0 987452.9 4181691.6 800623 1327556.3 0 0 0 0 919487.3 1883976.7 0 0 0 0 0 4059367.2 1665063.6 0 0 1463425 1199378.7 2054467.8 0 1413333.3 0 1037478.4 2694217.8 1334472.1 897632.4 1303520.1 1524820.2 0 1296395.3 0 1181031 2920788.8 0 865449.9 4442579.2 4275941.7 5966828.6 6285282.1 3051703.1 2496091.1 0 0 0 0 599586.5 0 1045997.3 0 1400978.3 0 1854264.2 831059.4 2738738.6 0 1430540.2 0 876638.6 0 996397.8 4095385.7 3711771.8 3207145.5 968036.7 1323876.5 0 0 0 1173902.9 597027.6 6536196.7 1598382.7 2838673.5 0 886294.9 3021154 1070249.4 0 0 0 0 0 2567542.6 2690685.5 6188052.3 0 317.8504_61.4 - - - - - 317.8504 61.4 4 317.9032_21.7 307641.8 5836369.5 333487 307689.4 352585.2 321687.1 352031.6 337191.5 348680.6 343409.5 348026.1 335242.6 321747.2 330654.7 364971.4 323440.9 0 327051.2 1798861.3 347610.8 339300.4 339429.6 255134.5 341336.3 355692.1 357793.6 304739.7 0 1556564.4 325653.9 367827.3 0 0 1694981 350123.9 359590.4 313743 377706.4 356696.1 1233935.7 318472.3 309641.3 309173.6 0 1530154.3 271405.8 281419.3 284899.8 275702.3 224061.1 0 0 0 0 0 31624.7 0 92879.8 0 1349197.7 86545.8 0 1342624.5 75240.6 0 501738.2 780093.2 99247.8 1486298.7 3424388.1 0 2635280.6 82207.5 29446.5 0 0 0 78476.2 0 41800.2 0 1035019.7 0 630899.2 71090.8 65322.9 78562.9 83032.3 2644238.7 82919.7 51083.8 63733.8 1095622.2 90282.6 103721.1 0 120853.7 16670.4 0 0 0 0 0 0 0 46442 4017.6 23150.8 0 21508.6 0 1429741.4 899207 62319 60493.7 41969.9 965821.3 831799.4 1978656.2 54336 74984.8 973024.4 1493909 1100788.5 3843043.9 847335.6 142708.1 1091533.7 58573.7 86184.6 2754831.4 53634.6 50438.7 1072030.9 780991.6 56397.2 0 63382.9 95987.4 90603.7 97192.3 74256.9 98039.3 0 48088 116712 2311121 0 0 0 0 0 128479.2 128263.5 140702.5 130877.3 1292064.6 880151.7 1419895.1 147219.9 159310.9 168758.1 138721.3 156107.4 168805.6 4322304.5 986174.8 164742.7 610790.9 161658.3 160004.9 683710.6 0 0 0 148139.7 2352601.2 184859 118785.3 112731.3 985289.1 3395801.5 1358396 1016462.6 158864.7 161714.6 155322.5 0 129605.6 921492.1 128722.8 139639.9 152579.2 105660.3 125869.8 0 0 0 0 0 0 0 0 66806.6 51663.2 76541 0 1935312.5 79373.8 22656.5 0 0 2974821.1 74972.4 1710325.1 53505.1 79711.2 46159.7 0 0 0 0 0 0 0 0 0 0 0 0 1682302.2 972623.2 0 0 261119.7 0 76787.4 0 0 0 0 0 79809.5 0 0 0 0 317.9032_21.7 - - - - - 317.9032 21.7 4 317.9279_51.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3015019.1 0 0 0 1598906.2 0 0 0 0 1427006.3 0 0 0 0 0 0 3262407.4 2257586.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1281353.8 3241396.7 1381439.7 1383769.3 0 0 0 0 0 0 0 0 0 0 0 1614208.2 0 0 0 0 0 0 0 0 7957636.3 546426.5 0 0 0 0 479619.6 0 1198176.8 0 0 0 0 0 0 0 1677306.3 0 0 631064.8 0 0 0 2300023.4 1683251.8 1571318.5 1600712.3 0 651082.5 0 0 0 0 0 0 1051801.6 0 0 4783571.7 536441.1 0 0 483463 0 0 0 0 743321.8 0 0 969055.3 0 5871977.6 341567 0 2084458.5 0 330607.4 869207.9 0 0 0 1939063.5 0 0 0 0 0 5864115.7 0 876809 1528845.9 1184239.3 3018890.4 3212733.7 0 2499772.3 0 0 0 2329807.2 0 0 2194818.7 0 0 0 1184761.3 0 0 1094850.9 2260240 0 7029690 0 0 0 0 0 2337229.9 0 0 0 379140.2 0 0 0 0 0 0 0 0 0 0 0 0 194506.1 0 0 0 0 0 1300893.2 1316590.8 1330551.5 1711510.9 3191005.1 1059941.5 0 0 0 0 2354856.9 2208773.8 0 0 0 0 0 1071794 1090895.7 0 962316.8 0 0 852517.7 0 0 631795.1 1434009.5 0 0 0 0 0 0 0 3064912.1 0 0 0 0 0 933241.5 9206445.3 0 0 1470062.6 0 726315.5 0 1388642.3 0 317.9279_51.9 - - - - - 317.9279 51.9 4 317.9394_119.5 4967567.8 3952921.2 3545827.9 1296141.5 6260423.1 9002251.5 6667198.7 2976381.3 5945107.1 5840526.7 4999824.2 4695903.3 3784791.8 6748828.6 4652471.4 7496747 7606120.2 7276540.1 4758787.1 4722016 4611491.9 6915809.1 8061582.8 5400720.8 7248390.7 3630677.7 5081536.5 4754289.7 6100381.9 10524299.3 4891777.7 10042121.2 5213006.3 6049835.2 9541718.9 4901605.2 4890438.6 4978421.9 4135938.3 2976394.2 4793533.1 6946825.5 6110625.5 4650251.9 3379674.4 4612121.9 3533356.6 6260094.7 4821035 4361599.1 0 9049945.5 0 0 3788969.1 8178045 4701895.5 4459142.7 10202018.8 4426998.9 6903725 6238573.5 6973368.6 5098006.4 6543017 5491914 7789846.5 4801993.4 6843837.1 4621972.9 5503152.9 5173396.9 3719537.9 4201200.3 9589451.6 0 4789913.6 3693545.8 4054948.9 4233350.1 4346201.6 4354111.4 5242836.8 4489611.7 6553865.4 4146237.4 4075806.7 5122973.2 4599602.6 6672089.4 7381511.5 4966595.7 4562153.2 9423967.8 6264452.2 3252345.8 2750566.8 2887716.4 2823414.7 0 0 3405061.9 8319326.3 7726001.6 6469959.6 4373459 4637700.9 3412200.2 10135895.5 6274452.3 6955426.7 3573215.5 4249156.5 4685466.8 7110721.2 4118857.6 5729426.4 5193397.7 5080730 5521993.3 2868652.9 4949323.1 8165378.3 7323011.7 3983797.8 4840728.8 7732300.9 4294818.5 4460040.6 3298407.5 5470824.8 4880834.4 5526717.2 4721273.4 5572119.7 5851906.4 2841060.6 0 6084472.8 5014726 5197601.1 4149567.7 3421510.9 4927798 5753624.9 7302838.6 6592319.3 2124914.1 0 8977810.8 6393842.1 2691113.6 7607913.9 5007975.2 6623029.7 9652598.8 7281553.7 5235821.2 5144120 8280398.1 7098130.1 7214562.6 8436614.2 5249138.3 9269129.8 6589060.1 6278991.8 4443227.4 5076611.1 7938452.3 4847992.6 5244215.4 5075226 7055253.4 3355358.9 4570389.3 4165922.2 3485242 3892900.5 6931599.4 3848413.4 2565567.1 4454868.9 4196492.9 3595044.2 5025359.5 3367204 3826281.8 3203702.5 5648220.1 4026924.8 3945028.6 2332898.9 4685837.5 6842523.9 6321704.7 4494906.8 4856929.7 0 0 4093718.8 7718748.6 4844638.3 11894642.2 4886749 4684896.7 8035575.1 4796943.1 3132848.8 5320798.8 3048916.9 6732171 7589946.3 4516669.3 4452860.7 6536324.8 3904723.2 4659827.2 4962621.9 4685586.2 6091608.1 6926832.5 4766639.2 4176310 4896051.8 4513707.6 8117443.8 5487618.6 5194002.4 3890337.5 5180149.4 3460728 4275049.9 4792494.3 0 5072450.6 4655098.8 4740156.5 5038036.1 7363825.2 5137703.4 11118349.1 4886816 2648779.4 3676113.3 0 4855176.5 317.9394_119.5 C07461 Chlorothiazide M+Na Unique InChIKey=JBMKAUGHUNFTOL-UHFFFAOYSA-N 317.9394 119.5 4 317.9495_56.6 2713133.3 0 3093934.9 1686256.4 2573656.3 4442781.4 3331660 3997695.8 6352457.5 1716797.4 0 2218404.6 2923225.3 1309119.9 0 347984.4 0 0 0 2339764 0 4361825.8 4700397 0 1944155.5 0 3178437.5 0 1992794.9 0 0 0 0 5734922.7 0 5588505.7 0 2845572.3 3658348.9 6363146 3136174.7 0 0 7675212.9 3160233.3 3291949.8 3144099.3 4874144.1 0 0 3460948.6 0 0 3497672.3 3948306.8 1049141.3 4636209 3846709 2736872 6769133 2022887.2 0 1991158.2 7187344.8 0 3260665.7 2551760.5 1115041.7 2110114.3 3026919.5 0 1522399.1 4416049.4 1989640.9 4044522.8 1265560.9 3288486.9 3636997.3 6109677.2 3198892.4 2443881.6 3525330.6 1859900 5439723.8 7448244.4 1597498.9 6427663.2 3760597.9 4111356.2 3351054.8 3423414.5 5183336.1 1677123.2 5526620.7 3313363.4 3126010.4 3913554.2 1850246.7 2317368.1 0 0 3883590.4 0 0 4419363.5 3776519 3255734.7 7783549.8 5633349.4 3329067.8 4116642.7 6432659.1 3213045.7 5246996.6 1834631.3 4918519.2 1646421.6 3376637.7 5715942 4419741 5283542 3078640.3 1866621.2 988022.9 3008346 3899745.5 1073076 2925357.2 6344151.5 1541491.3 4137749.9 3378327.1 2530015 4740310.2 4172332.2 912802.7 1964073.6 0 2109949.6 2373538.4 3915685.4 5456008.2 3868719.3 2611596 1458510.8 0 0 0 0 0 0 2918706.7 0 0 2350965.6 0 0 783046.4 7129795.5 560889 5395139.9 2321618.1 0 2319464.1 0 0 2777676.1 4043989.7 0 2345953.2 4044127.5 3268965.7 2992564.5 0 1226525 3352340.4 4026987.1 5726951.2 3950431.1 2730925.7 2663695.8 7864314.3 0 4855989.5 0 1505029.1 1414598.2 2710116.6 4089773.8 4373920 3522603 4079703 3378157.2 0 1813129.2 3543856.7 0 0 0 0 1543617.9 0 0 0 5195529.9 2151575.2 3610438.3 4186825.5 9162574.5 4643991.5 3875204.2 2854304.4 0 3089388.1 1942773.5 0 2384921.2 2840938.6 3352022.2 3110913.1 1840349.1 2809280 0 6131388.8 2585693.5 3784561.8 0 1808207.7 3881287.4 2948775.1 5620070.4 0 1845874 3174783.7 0 2474768.3 4949457.2 0 6268517.5 3348926 3089963.4 0 6159430 1658690.5 0 0 3005049.2 317.9495_56.6 C11063;C19048 Chlornitrofen;MC-338;246-Trichlorophenyl 4-nitrophenyl ether;Quinonamid M+H;M+H Multiple NA;NA 317.9495 56.6 3;3 318.0593_155.6 0 3201989.8 5822030.6 2708044.1 1778106.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6084697.7 14965092.9 1584459.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2547486.6 2182219.5 8431337.6 3841083.7 6672660 2027281.6 343843.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3611650.3 2288179.3 1897101.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3208892.9 7773053.5 4275610.4 5327110.7 2656210.8 2011245.5 82000.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2627342.9 342956.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4332829.8 4557691.2 4918769 2279376.3 1234072.5 915136.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3649262.5 3183085.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4671659 3560378.6 4727110.1 4607150.2 2224311.4 3561577.9 775775.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9820512 8880614.4 362837.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 769462.9 1577215.4 2045533.7 0 318.0593_155.6 C04336;C20567 N-Glycolyl-D-mannosamine 6-phosphate;78-Dihydroneopterin 23-cyclic phosphate M+H;M+H Multiple NA;NA 318.0593 155.6 3;3 318.0643_77.8 3163683.7 2528106.3 2139927.3 1943524.6 2364837.6 2459431.8 3047248.4 1887649.4 3103424.2 1057049.4 3112364.4 2829061 2748202.4 2534266 3384367.9 2700529.5 1943211.7 2497300.6 1598763.7 3402586.2 3590965.1 1322455.2 3124722.2 2689384.6 2276026.3 1865618.1 1934301.6 2762642.7 1061760.9 3286004.8 2563191.2 2192097.8 2464966.6 3196772.5 4213448.6 2386660.4 2716882.3 3198104.3 3002536.4 2565574.9 3151652.4 2932807.7 3211996 2644669.4 2942675.8 3021964.8 3141923.9 2710784.2 1763066.9 1930609.1 2195887.9 2171991.4 2099104.2 2881480.4 2916225.2 2802842.3 2769780 3132198 2674410.7 2503597.8 1642882.6 2963654.8 2817038.6 2473140.9 871338.8 3563772.9 2568859.3 2638634.9 3694763.2 1808801.7 2376676.5 2919340.7 3650293.2 1600688.3 2446509.7 2134549.3 2444479 2760743.3 2596015.9 2829786.5 3191475.7 3028246.2 4514853.3 2898215.7 2772931.5 1914357.3 2543359.7 3425209.9 2250325.9 2230689.6 3483699.9 3219952.6 2525746.8 3385838.4 2626488.7 2319194.8 2081310.5 1381498.1 1625898.5 2673608.5 2514704 2010632.5 1947119.2 2526792.3 2653790.3 2312509.9 2991157.6 2417764.2 2622637.1 2888021.8 2413201 2612723.1 2177727.4 2693431.1 3040266.6 2759420.7 2566549.4 2337559 2398178.8 2848512.1 2054432.9 2614394.8 2506817.2 1931034.4 3194936.1 3042778 4933813.2 2336020.1 2555530.6 1852153.2 2409241.1 2438873.6 3829115.2 2811864.6 2543650.9 1838475.7 2538880.8 0 2957185.4 2559589.7 2845065.6 2247869 2134410.8 2581718.6 3018784.5 3551042 2910707.7 3013743 5602665.4 2174054.1 3847104.5 1620644.8 3209529.6 3312429.7 2994743.6 2438740.9 1773866.3 2305184 1924921.2 2240218.9 1576442.4 2738775.2 2167029.9 2565083.6 3238623.1 3514143.6 2353099 3076402.4 3053067.9 2706138.7 3198254.9 2351012.7 2780096.2 2144481.1 1841717.6 4058979 2652009 2339335.1 2619319.8 2141206.1 680383.8 3127203.3 2577553.6 3683917.5 2669490 2927560.6 2935995.7 2612632 2300909.6 2660742.9 2416616.9 3179998.8 1875718.3 2592889.6 2134364.3 2402933.2 3092727.4 3858361 2230587.3 2127341 1865840.4 1780098.9 3237648.5 2237854.2 3063010.1 3227201.6 2339198.5 3360762.1 3166808.7 2636689.4 2720295.9 2928878.8 639021.5 2232118.5 2555474.3 4352788.8 2301921.5 3469881.7 3416838.2 2354601.9 4116496.6 2951483.3 1816179.1 1948337.7 3172404.1 1742058.1 3026865.3 2731357.6 2796786.5 3466106.9 2965235.2 2462384.3 2635808.1 2705078 0 3015446.9 1930865.3 3035387 2826739.9 3174289.7 2571584.4 2107827.2 2836798.1 2019293.9 1794114.7 2350888.8 2178976.9 318.0643_77.8 C04485;C07395;C15627 5-(4-Acetoxybut-1-ynyl)-22-bithiophene;Pamidronate;Pamidronic acid;GW 9662;2-Chloro-5-nitrobenzanilide M+ACN+H;M+2ACN+H;M+ACN+H Multiple InChIKey=KHPAKGUGOFYJNA-UHFFFAOYSA-N;InChIKey=WRUUGTRCQOWXEG-UHFFFAOYSA-N;NA 318.0643 77.8 4;4;4 318.1337_27.9 2708097.4 390655 0 4245642 0 3511079.8 6423734.9 3160808.1 1928035.6 0 0 0 4943338.3 3466313.6 0 0 0 0 6332072.9 3038005.2 21355964.8 9430220.3 5650083 0 9690845.1 0 13045954.1 4417662.5 8739130 0 0 6963563.7 4807487.7 759445 0 2576192.7 0 9751436.2 1384902.5 2268015.1 2621718.4 0 8487995.4 0 0 2541923.6 0 3075430.5 0 0 4192347.9 39956.2 0 0 4088989 1077240.3 2759143.6 3083517.2 3150559 6451849 7209323.3 0 3422293.4 2779625.8 3761802.1 0 0 0 12035860.7 3980221.6 7638604.4 0 2104382.3 17428667.6 3247672.2 0 0 2771424.3 0 3298758.8 0 11051002.4 5732706.1 10160038.3 1871609.3 0 4508623.2 0 0 6253709 3516009.6 0 3313416.6 16642487.8 10569954.1 0 0 0 0 0 0 0 0 0 0 6473870.7 0 0 0 0 0 6721559.7 1420107.2 3197408.9 0 3262052 0 0 0 0 0 0 6134215.2 4147259 0 2388423.6 9504938.8 3487498 0 0 1548549.9 16725249.8 3256803.6 10462965.7 1515999.3 7316157 0 0 0 0 3469015.7 6654210 0 10042807.2 1939619.7 5777827.4 13863971.9 0 0 0 0 0 0 0 0 2740461.7 0 9375027.8 3798823.5 0 5125837.8 3529079.1 0 2336791.9 0 22598397.4 3604698.1 3524639.5 4427713.6 0 0 3737618.6 4190005.1 3749240.9 11024030.8 0 0 0 4507846.9 2266754.4 4334224.4 17253726.6 6641795.8 3213229.2 0 4696320.1 4270846.2 2198034.3 3368015.6 3921356.6 2863132.4 3242165.5 0 0 0 2680155.4 0 0 0 4453223.6 0 0 0 0 6790359.5 0 0 0 2346731.9 0 1570183.3 3040256.3 1836471.1 0 0 0 2969330 0 1708751.2 8969351 0 0 8265524.6 0 0 15915924.2 0 0 1530089.9 2971118 0 2278258.3 1844990.6 8583559.1 0 5336169.2 2614758.7 14161446.1 0 0 3770386.9 0 0 0 0 0 3395777.7 318.1337_27.9 C10166;C12168;C12174;C12239;C18815 Piplartine;Piperlongumine;Crinamidine;Haemanthidine;Hemanthidine;9-O-Demethyl-2alpha-hydroxyhomolycorine;Triticonazole M+H;M+H;M+H;M+H;M+H Multiple InChIKey=VABYUUZNAVQNPG-BQYQJAHWSA-N;NA;NA;NA;NA 318.1337 27.9 3;3;3;3;3 318.1807_30.7 1412327.6 2670491.8 1349739.4 1191514.4 2449303.9 4420970.9 1800018.8 2891776.1 4568555 4272699.4 2092890.1 2390480.1 3648398.4 2420971 2709641.6 2170870.7 2266285.5 3584300.4 6114186.8 4360484.2 2712580.5 3942000.9 1691297.4 2871719.5 2801701.8 2403107.6 1182850.8 3999573.5 5809487.5 2048943.4 2288640.6 2185080.5 4493407.2 1766617.8 4848046.8 3855616.8 2638953.5 3583606.7 3865895.2 3882479.9 3703031.7 3468423.1 1698285.1 2386234.4 3070710.6 2727216 2798620.7 3568522.7 836487.5 776424.4 2720440.4 2653912.9 0 1665407.3 4001921.9 3897124.2 2165851.2 4834159 3986917.6 4993966.7 4238291.1 4648959 2737635.8 4042628 5628842.5 4159096.6 2728034.5 2875657.1 3557079.1 2366909 3093964.3 1050570.3 2555737.4 2779466.7 3233235.7 0 1077135 1356410 1108413.7 1643071.1 1784972.5 1404546.8 0 2908407.4 3670625.6 2747208.9 2904264.7 2817041.3 3976751.2 1702004.4 2539554.1 1886906.4 2324156.9 2072211.3 2584199.7 5036998.8 2559915.8 1452755 1044259.3 0 0 804150.8 1129878.5 1772517.6 1899963 1423685.6 2350126.1 4315297.1 2487571.1 3835892.4 5279273.6 3830637.5 4900235 2913024.1 3216677.4 4400625.3 2830090.7 2108696.7 3180622.5 2016263.4 1943165.3 3815122.5 3768358.3 2643033.9 2103719.9 4351440.3 3291746.8 3874072.3 1523648 2207365.4 3119885.7 4192649.1 3428565.3 2795150.6 2512056.5 737744.6 2216743.3 0 2108518.3 2391060.7 5298082.4 4824669.5 2053837.9 1593968.7 4117640.7 4506972.1 0 0 0 0 3508666.8 693170.5 2259310.3 1842431.1 0 2087822.1 1297274.7 2627223.2 2448980.3 3199704.9 3205117.5 4946639.5 3326176.5 1720468.2 4625355.3 0 1746089.2 1833088.1 0 1402644.2 2695875.9 3362018.4 681162.8 1371599.9 1905788.7 2708849.7 3372053.3 4107562.6 4464719.6 5513526.1 2550919.8 3790664.9 2020935.3 2488224.8 4300702.3 4139693.7 3441634.3 3367893.4 5371446.7 2507740 3356286.2 2459865 2997912.8 3275979.4 5434222.9 3994222.3 0 0 0 3764263.2 2266307.3 810817.5 2395343.6 4189347.5 3681451.6 3113748.8 2039595.2 3572606.6 4978354 0 2549091.6 3733840.3 5260816.3 2142851.1 538104.8 2476549.1 5022273.4 5238533.7 3434505.6 3418270 1707838.9 2180143 1242859.6 1891130.2 1956626.3 3444282.6 3539811 4796350.4 2503775.5 3670768.9 3094359.7 3947131.9 3075844.3 2011595.2 0 2258403.4 5575139.8 3349301.4 0 2292695.5 3520855.4 3382662.4 2558469 1435771.8 926238.1 2537075.1 2108282.1 318.1807_30.7 C08848;C08851;C08874;C14972;C15082;C17523;C18589 Antioside;Antiogenin 3-O-alpha-L-rhamnoside;Bipindoside;Lokundjoside;Cuspidoside;Bipindogenin 3-O-alpha-L-rhamnoside;3-Deoxyestrone;Adopron;Estra-135(10)-trien-17-one;4-(1-Ethyl-2-phenylbutyl)phenol;Panogenin-3-o-alpha-L-rhamnopyranoside;Panoside;Bifenazate M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+ACN+Na;M+ACN+Na;M+2ACN+2H;M+NH4 Multiple NA;NA;NA;NA;NA;NA;NA 318.1807 30.7 4;4;4;4;4;4;4 318.1908_17.3 554076.6 8054715 1311694.9 0 1187785.1 3471850.3 1602143.9 1204932 1702487.9 0 3453097 0 0 852600.2 816303.5 0 1466710.2 1385091.7 0 0 0 1866250 1171438.4 2734531.9 3929606.6 290269.9 2259806.3 1017367.6 7608506.4 1946029.2 732666.4 1028943.5 5732057.8 1740496.8 0 3334725.6 3401601 1292148 3768515.3 3886738.6 2780743.4 2339198.1 572707.2 0 6323925.2 5519602.8 1951358.4 3070528.3 1601840.1 2739805 6162359.7 5275833.2 3155561.7 0 1447798.2 3005300.2 2941595.6 5073838.5 2266441.3 3023934.5 4005484.6 4231510.9 394335.9 3400881.7 0 1059878.4 0 647053.6 894261.9 219980.6 3202782 584813.5 482220.1 2138711 1790270.1 6467057.6 4861765 1461651.9 1930992.9 492523.4 1557671 0 0 1109300.5 660489.2 389621.2 1617530.2 2544709.8 3647861.9 3229016.7 101653.3 539475.9 1696112.8 494662.9 862217.1 4888230.2 4498615.6 1356722.8 1629247.4 8731335.5 0 5294151.1 1437721 568582.4 794895.3 1317191.6 2652033.5 3070302.2 432966.3 1526749.3 2818055.6 3044672 0 2672081.7 1153015.4 1422453.7 4247751.2 1771676.6 2152178.8 1203826.8 750447 3452357.9 3131205.7 362001.3 0 1160543.4 0 0 998755.5 1329177.9 4189664.8 2915163.1 3911627.2 2845907.2 2493310.8 1407503.6 1134581.2 49068.3 1186808 1006588.3 2479996.9 2874357.7 3378029.6 386176.7 5768898.5 1362963.3 0 0 11333095.5 6217844.4 726738 1326706.9 1325180.5 1291903.7 722905.1 1195859.3 1578488.5 732841.9 1092690.3 1138709.3 2485457.6 1368194.2 1584623.1 1481495.1 2998734.9 15745442.2 1401427.3 2275890 1845319.3 1647814.2 1633735.5 1860740.7 1720564.9 1713623.6 1856206.8 2370707.8 3120963.8 1238805.7 2187838.9 2857551.9 1975477.5 6613254.9 1425615 2116270.3 2038604.2 2132859.6 4148446.9 1756365.2 1628053 1889530.7 2574283.4 1870321.8 2508574.8 1983716.9 3671545 1962886.2 721450 737346.2 2706628.1 7984663.6 3611784.7 2042751.9 1259878.9 3735331.3 2890841.2 1817505.6 261394.4 1734522.3 3468877.1 0 1870856.8 3182703.9 5205008.5 338853 4861885.5 1146731.5 5841820 1260099.6 0 2930630.5 0 4502563.8 941259.6 0 0 3558827.8 0 3343912 444774.2 1848734.9 2076902.1 0 2759094.4 135220.8 0 733508.2 2013358.9 1632578 0 293427.2 0 3604570.1 166095.4 925378.9 0 5996893.5 1468752.8 318.1908_17.3 C04498 p-Coumaroylagmatine;N-(4-Guanidinobutyl)-4-hydroxycinnamide;N-(4-Guanidinobutyl)-4-hydroxycinnamamide M+ACN+H Unique InChIKey=AKIHYQWCLCDMMI-VMPITWQZSA-N 318.1908 17.3 4 318.2131_27.8 1690944.8 6090548.8 6614699.6 5731738.4 0 2962989.2 0 1307170.5 0 0 34483585.3 1460321.3 0 0 0 1900693.3 1534024.5 0 7008803.4 0 2306524.4 0 0 10736145.2 1331543.6 9498118.5 8157716.6 5015581.8 0 37847438.6 1560148.1 3101696.3 15319395.6 1703321.3 0 14262869.9 10786176.6 1684763.9 0 1979892.5 5406397.3 1763210.2 0 1306673.4 0 0 1824824.6 0 5527818 6772409.1 8478354.1 12715913.3 13364146 10590134.7 1224640.6 40364.4 1014273.5 0 0 0 2983275.9 13190946.4 1360222.3 630210.2 0 0 0 0 0 0 13847155.4 0 2137681.2 2402105.3 10106486.7 16860071.5 0 1145830.2 1079523.3 0 9256464.5 13781.4 4673998.6 100293.5 268374.1 352379.6 572724.8 555089.5 0 0 0 10565762 0 0 0 370838.9 2232951.7 15417933.8 15714444.8 26091921.9 8829994 13890593.2 10948716.4 0 0 0 0 667685.1 0 901459.5 0 0 1106454.7 0 23185586.2 1271532.6 16420067.3 16538112 272535.4 3069194.6 0 20881017.7 0 9402451.6 0 462321.3 0 0 10877372.7 672808.5 0 4441253.2 0 0 0 4673630.1 0 0 0 0 0 3039648.8 0 0 0 553012.1 21962194.5 5586483.7 8875491.8 9486711.1 8235814.3 12143051.6 4236687.6 10436002.1 0 0 0 0 0 0 0 0 8823868 0 28763126.1 0 0 196819.3 17878528.3 0 0 0 510033.6 11743243.6 9299069.9 23585387.8 16946444.2 0 593411.3 2384096.2 0 0 0 0 2921795.3 1887931 752344.9 0 4562396.9 88772.2 0 276641.8 1695347.1 0 209598.9 0 8342697.4 5280280.2 13695359.3 10866705.7 7672367.2 11381280.1 0 0 0 0 0 0 0 10517758.9 0 2143933.2 0 1219185.4 2391186.3 373074.9 0 0 1896644.8 0 0 0 22738305.2 6960995.1 0 0 27995107.2 1050289.6 0 0 1216308.5 0 0 0 0 55118.1 1186179.1 0 19981370.8 0 0 0 0 7963270.4 7964620.1 11822147.4 0 318.2131_27.8 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_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2] Multiple 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 318.2131 27.8 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 318.2133_81 1689944.7 1696921.4 2088861.1 2204575.9 0 271368.2 0 1879455.8 0 0 276276.1 1041238.5 0 0 0 2221550 9142627.9 0 275911.5 4073997.9 5205449 0 0 923923.1 10907492.7 2710462.9 2478346.3 523822.1 0 347234.3 11167290.7 1985334.1 593474.4 4502167.1 11528312 263809.5 1296905.2 10496793.4 0 568729.9 0 1204657.1 0 707167 0 0 2279356.9 0 2060594.1 1983190.1 1531467.7 2433919.7 3878324.8 5832242.3 1361179.5 664772.8 6702956.9 0 0 0 7678460 0 244868.3 922654.7 8244728.5 0 1924218.5 0 0 0 0 0 3325927.4 0 3078139.4 4407444.2 0 3198963.9 3584535.8 2368603 1803256 10904948.7 4058009.5 1143086.2 1195778.4 2119455.5 0 1832940.6 0 0 0 0 0 0 104301.6 2306693.5 7190470.4 2322614.7 1607222.7 1339135.4 763400.4 1959078.9 2050518.8 4198748.2 0 0 0 11403289.2 0 2193002.6 0 0 487042.5 1684079 2023942 0 5594142.7 4203812.6 11731295 1970593.6 0 7268749.2 696483.7 1768815.3 0 2104688 3468245.4 176163.4 557086.2 1900733.6 0 134363 0 0 0 592638.3 0 0 173394.9 11429416.8 0 0 0 0 0 7370491 3217719.3 3380685.8 1813451.8 1320396.2 2608148.4 702398.8 1802147.1 1083034.4 4733190 6878749.2 0 8608045 3080874.2 0 1847201.9 20292936.5 1266736.5 835840.7 1265324.7 0 681910.1 1738826.9 1042175.3 0 0 0 2020673.4 2826775 1066637.5 1174400.7 2307815.1 0 1347815 4725255.1 0 0 1498229.5 0 1329951.4 2044599.8 6373650.8 0 868039.8 8522550 0 1221202.6 2382091.3 772967.8 3766356.8 3991711.1 2997163.7 3217758.4 1529297.9 1452033.7 1797926.7 1876284.7 0 0 0 0 0 0 0 13976689.6 2416112.6 2866888.2 0 1517304.9 4887983.8 1118522.8 0 0 700286.4 0 852141 0 2268952.7 2339425.7 0 0 7811734.5 4267563.1 0 2086764.2 0 1404960 0 0 0 373683 1061868.7 0 12459928.4 0 1226926.5 1559960.6 0 1410287.8 934058.2 1238284.7 1521728.9 318.2133_81 C13692;C20267 Pentylenetetrazole;Pentetrazol;4-Amino-5-aminomethyl-2-methylpyrimidine 2M+ACN+H;2M+ACN+H Multiple NA;NA 318.2133 81 4;4 318.2262_81.3 1465627.1 0 0 0 0 0 484091.4 805902 0 4547391.3 4416045.7 241749.1 282179.7 225258.2 1711671.8 1953767.2 240305.4 301076.7 5106436.8 1380140.3 2580273.3 234556 234520.1 227541 277079.1 1285780.4 300299.1 237351.9 399258.4 0 510715.5 1049680.9 0 397543.5 279937.4 0 1274537.6 0 398257.7 307147.4 596410.4 255054.6 252388.6 284671.7 657757 0 3042135.7 292704.3 296148.1 3388054.7 0 0 0 2987736.6 0 71122.7 446620.7 628871.4 0 0 0 0 484580.5 462038.4 4749968.1 0 0 102612.8 49113 133086.2 1075615.1 0 1674677.8 0 2726653.9 0 0 0 4973120.7 0 0 52376.6 3280883.3 318526.9 183807.1 1407005.6 427975.7 1953872.3 123048.4 291524.1 68464.8 54052.3 1862680.4 81858.2 336775.7 0 0 0 0 0 0 4678883.1 3143664.7 0 0 0 0 0 125816.3 2517698 185355.8 0 0 1252952.8 0 4713708.8 0 0 0 1031006.7 436835.5 0 654636.1 2178704 0 1768251.3 0 0 0 2362317.9 28680 0 875462.1 0 154765.8 0 0 376842.5 413299.8 0 27557.6 814344.3 181981.5 63029.3 0 0 0 0 0 0 0 0 17442.7 0 130251.5 0 208459.8 208661.5 33325.8 476719.2 654071.2 396380.2 0 0 0 3159557.7 64372.5 246980.7 0 0 0 0 1671013.1 0 0 0 0 1148926.1 0 0 0 0 338094.5 0 335408.2 1203945.5 0 0 0 3232263.2 0 1794813.7 2988522.3 2056994.6 5570202.6 1607473.9 3548565.4 0 0 0 0 0 1539057.4 0 0 0 0 0 43674.9 0 4106273.2 4590096.9 0 104854.9 0 0 691983.2 0 214920.9 0 527981.2 0 0 0 0 87872.6 0 0 732961.7 0 2757243.1 0 206110.3 2299054.2 615790.6 279008.6 0 619000.4 0 32412.8 0 733548.8 41183.3 718890.7 0 0 738665.7 318.2262_81.3 - - - - - 318.2262 81.3 4 318.2549_25.3 0 0 0 0 0 2795867.8 0 0 0 5626829.9 0 2542650 0 0 0 0 3450279.4 0 5386366.5 0 0 474833.5 0 0 0 0 0 3870607.8 1722446.5 0 0 0 2605183.1 0 623766.9 0 77324.4 2330471.4 0 0 0 776307.1 1285552.8 0 3511906.8 2227933.4 0 0 0 0 0 0 0 0 874964.3 0 0 944694.1 0 0 0 0 0 0 2154958.7 3338337.6 0 1678139.3 0 0 0 4196888.5 1106618.9 3155374.6 0 0 4720201.3 0 0 0 0 0 700531.1 0 0 0 1008457.7 0 2500908.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 489271.4 0 0 1049551.9 0 715374.9 1153525.7 0 721231.1 0 0 1721856.3 0 0 3787061.4 0 0 0 0 0 0 367048.5 1877442.3 0 0 0 0 7783300 2948160.2 0 0 0 0 0 0 0 2208629.5 3217198.9 3963143.4 0 3085493.2 0 0 0 0 0 0 0 0 0 3287551.9 0 2227854.2 0 0 1915081.3 3413235.7 0 0 0 0 3947686.7 968499.1 623033.1 0 721727.7 0 861513.7 2600602.4 0 0 0 0 0 3966392.7 0 9268233.5 1244755.1 0 2669961.6 0 0 0 1766776.4 0 0 0 0 2673300.5 0 1503574.1 0 0 0 0 0 0 0 0 0 0 3855452 0 286925 1380610.3 0 0 0 0 0 573281.8 0 2672490.9 847827.8 0 0 0 0 0 0 0 531879.5 0 164142.7 0 0 3816830 0 0 0 0 2863828.6 0 0 0 0 0 0 3873890.3 0 0 0 0 318.2549_25.3 C07530 Etidocaine M+ACN+H Unique NA 318.2549 25.3 4 318.2723_25.9 3562691 1438958.1 0 0 7293731.5 27497331.6 7288465 4658519.9 12340278.1 26169201.4 8796134.8 9864909.7 1486050.8 2144078.9 8033919.4 4467895.8 2297752.6 11349173.1 8192098.6 4680628.3 8334519.1 8457162.7 5605073.3 2185498.5 6362276.6 0 0 6426281.4 8662721.9 7186652.6 2623002.5 4716283.9 7169010.3 5755977.4 2896146.7 5434795.3 2882114 5354569.2 12543767.5 2456970.7 5876351.9 13367759.2 15968854.1 2324760.4 17475228.2 26863371.8 5207096 11795452.7 0 0 0 3624192.3 0 0 4146464.5 4827705 4668748.8 4023837.3 9178340.9 21093554.5 2114689.2 12410128.6 5227844.3 4087347.5 1929256.6 10482191.6 5315259.1 6309921.8 16808929.3 6429533.8 8912247.8 8265983.8 5956429.3 3661055.2 0 0 3448484.8 6891215 18123127.2 6816697.2 5906868.8 5152503.5 4645883.1 3424093.7 4557702.4 3557965 4112605.6 3118959.2 16865356.5 3695408.2 3370910.8 5275522.5 3577123.2 1649187.5 5042658.6 17346455.4 30473046.9 22064333.9 0 0 0 0 0 3985864.5 22068677.8 12134354.1 4544041.5 931480 11324643.1 11470304.8 7249077 13898829.6 10990206.5 5240726.1 9729108.2 1021103.9 6416877.6 5611319.5 3983273.2 16289436.9 3037625.6 11335967.4 11186496.9 1874265.5 16933247.2 1705845.1 7354800 6609822.1 3323503.4 6072257.1 2906698.9 11661911.6 1130497.2 15801746.6 4900608 3907838.3 2905261.5 0 14252310.1 7056501.7 9377569.4 4359972.6 2883715.4 0 15045121 5761698 0 0 0 0 0 0 9160609.5 1838369.1 2429991.8 3136840.5 6224199.3 8485182.6 7568912.7 6821642.7 9687560.6 5783003.1 6479027.4 11181449.4 0 9479557.4 3451646.8 5226002.9 28038081.9 5089177.6 8662057.1 5549796.7 9316952.5 17894743.9 0 0 12310079.8 4687129.2 5756341.7 8649053.1 35474094.1 5228500.3 4331222.8 3555373.8 3457073.7 4166251.7 4426723 5200360.9 3010288.1 5671802.8 4612442.7 3968586.1 14777093 5044862.8 5479736.6 6073895.2 0 0 0 0 0 0 6441653.1 30571309.3 12124353.4 4782851.9 10605116.2 6055622.2 3181967.6 6703141.8 5777824.9 8258755.8 20018259.7 3195646 6428961.4 4476988.1 7781961.4 3942361.6 4282683.4 15390712.1 6844726.3 9566850.7 0 0 30413070.6 6894882.4 3406175.2 4859395.6 4489606.9 12758987.5 5695113.5 13574772.1 3516579 4131927.1 0 4128962.2 8185941.3 6775212.2 5361999.5 8252468.3 3146777.9 5530362.9 3266523.2 0 0 0 4007811.2 318.2723_25.9 C08314;C15988;C19622 (9R10R)-Dihydroxyoctadecanoic acid;910-Dihydroxystearic acid;(9S10S)-910-Dihydroxyoctadecanoate;910-Dihydroxystearate M_[+2];M_[+2];M_[+2] Multiple NA;InChIKey=VACHUYIREGFMSP-IRXDYDNUSA-N;NA 318.2723 25.9 2;2;2 318.3279_23.7 0 0 0 0 0 0 0 0 0 1447806.6 0 1633780.3 256144.7 151138 160195.8 0 1646970.4 0 0 196823.4 0 0 147543.3 0 0 44300.1 0 0 0 0 183805.8 240569 0 148410.4 299927.9 0 0 174173 0 0 708986.7 2592056.9 0 2333093.7 1083756.1 0 0 0 0 0 0 0 0 0 0 303523.9 564573 2803467.7 0 0 0 0 0 379659.1 257032.4 426322.6 0 278733.5 0 280369.9 0 0 0 0 0 0 0 0 0 0 0 0 0 337068.8 0 219268.5 0 254554.3 390057.1 253208.8 0 0 0 796517.6 337284.8 0 0 0 0 0 0 0 0 0 0 0 0 0 128818.3 0 256259.6 0 0 0 0 0 0 0 0 0 226685.4 0 0 0 0 2102350.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1885430.3 0 0 0 0 0 0 0 0 0 0 608376.9 0 377871.4 0 322259.4 378799.9 0 417540 0 0 0 0 314971.8 0 0 412570.5 0 0 384918.2 0 0 0 0 0 0 0 0 0 352938.2 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 2316712.2 0 0 0 0 1528617.4 0 0 0 0 0 0 533510.4 0 0 947798.6 0 0 0 0 147294.7 0 0 0 0 0 0 112146.6 167953.2 0 0 0 95832.9 0 123775.3 0 0 0 204606.5 318.3279_23.7 - - - - - 318.3279 23.7 4 318.7187_58.7 0 51535704.4 16388420.2 15820321 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12580311.8 17068386.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13662578.5 20412848.5 33282204.6 30328673.1 19626102.7 24505909.7 0 0 0 0 0 0 0 0 0 0 0 0 5662829.8 0 0 0 0 0 0 0 19007468.2 13818702.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6277669.7 0 0 0 0 21242952.5 18334738.2 51190054.9 34922471.3 20205767.8 8785729.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17961135.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5513170.4 24001249.5 16818134.5 38210257.7 30682613.1 21472393.3 27068835 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17885727.9 24837528 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17215117.2 15863679.9 53427314.9 39430694.1 19893791 23433142 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13367694.9 14137803.8 4260039.4 0 0 0 0 0 0 5952860.2 0 0 0 0 0 0 0 0 0 0 0 21433579.3 23139207.9 40710432.3 0 318.7187_58.7 - - - - - 318.7187 58.7 4 318.7721_54.8 83682091.3 50863402.9 60529404 57176488.1 82462013 91731387.8 95489118.8 87663821 92786308.5 87815265.9 98423506.7 88156574.7 86879970.3 88286041.1 90204840 88413115.6 85472390.2 88305563.3 94781369.1 88573124 90312212.6 90620033 88183564.6 99510841.2 94914119.8 63233234.5 61064823.3 72682146.9 99063918.3 102358173.3 90103511.9 91894817.1 94582765.5 84217121 109383595.9 88814534.8 93091948 94105568 88853605.6 87587919.4 98848274.4 85957658.2 92273631 83908060.3 85310393.8 101192766.8 87748601.3 80675632.2 61529103.8 53255418.6 51976030.6 55465142.5 73232003.6 70098607.3 88226486 93084091 86182991.8 85712703 98683050.3 90455499.7 99503658.5 105345872.2 96209044.2 87624061 97721321.6 109120500.5 89897600.5 88233536.3 100533932.2 102833500.9 93542785 85310857.2 84595557.3 93193211.1 70016162.2 70324482.3 89823363 94863134.5 90014882.1 98108132.4 90662682.3 97774201.5 123833798 83358110.3 88217522.3 81064352.5 82796450.9 86696252.6 88041552.1 75727155.9 98893481.6 82076348.7 69030110.4 89911879.7 83516680.1 85161203.2 82979352 56432054.5 56528217.4 54804460.1 53357453.7 60409174.1 62290075.5 91002147.2 89412761.9 83987543.9 92840435.2 81620251.8 91142194.1 99048234.9 98676477.1 91517078.1 93254508.4 89233809.4 96390158.8 81514647.8 91675181.2 82980469 84926233.5 84410809.9 81352516.5 96469082.9 84102618.3 61130143.7 92104003.5 83324438.7 150715133.1 83978691.7 81621071 83311399.4 82866423.3 82578537.6 95320761.5 92165810.9 80507233.4 87549693.9 85797083.4 0 87365107.3 85422687.7 87060507.9 85153553.3 83568153.2 78702358.9 97879758.8 106820579.7 84339652.9 85154135.1 71649075.5 53825284.5 79894031.5 40342296.7 79323830.3 84460920.4 93409306 91427900.5 83745344.7 81134391.8 72628407.9 94583625.2 87779705.9 84021891.1 87630179.5 88265709.1 100387600.8 117407894.4 88993251 88262485.9 95401891.1 92379673.1 88684131.3 92229208.1 92949780.1 76747585.2 49207599.8 92946119.5 96725113.7 97031973.5 91617260.6 96309534.3 96762256 88793700.5 84470334.2 89373855.6 83359443 87025352 91829940.3 80312126.3 90850337.7 84072588.5 83548193.4 88047955.3 79329255.1 84882342.1 91504695 59827032.3 90593164.5 86056801.4 49499159.1 56707069.7 62841543.3 57281441.8 92493921.1 99036059.7 95934131.8 95810330.4 98346826.2 97651498.4 93720513.6 91802647.1 94198304.3 96731956.8 92090569.2 95360829.8 91959687.4 98546234.8 91972858.5 91497631.8 83647997.5 92711582.7 89175405.2 95216409.2 68186970.6 67080841.4 90381609.7 88385051.6 96901924.8 89544317.6 80089676 88937104.2 86065262.3 71440122.2 82624100.9 81282949.4 122239713.9 81597933.6 82033896.8 91743369.9 87184671.3 86682040.4 85871394 88130937.6 80636275.7 58755088.2 57316468.1 51571993.4 85096887.1 318.7721_54.8 - - - - - 318.7721 54.8 4 318.8793_59.2 0 27430977.9 10872707.3 10397291.9 0 0 0 0 0 1863755.3 0 0 0 0 0 919980.5 0 0 0 0 1377394.3 0 0 0 0 10151836.5 12671544.2 3038029 0 0 1088063.3 0 0 0 0 0 0 0 0 0 0 0 0 0 1712822.5 0 0 1375521.8 11089279.8 11710033.8 24690133 23954625.6 9918134.4 5936771.9 0 0 0 0 0 0 0 0 0 598384.6 0 0 85222.7 0 0 0 0 0 0 0 11278655.7 9272770.4 0 0 0 0 729450.7 0 0 0 0 0 0 0 0 572914.8 0 0 3053667.6 0 0 0 613821.2 11350051.3 11001821.8 25061789.4 24885899.6 10032030.4 8877317 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10468608.7 0 0 0 0 0 0 4970983.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6652778.3 6082231.4 21634137 25619280.6 9214335.3 16718190.1 2492676.4 0 0 0 0 2329019.6 4358974.8 0 0 1915514.4 0 0 0 0 0 1846031.1 0 0 0 0 0 10452840.3 16095274.7 0 0 0 0 0 0 2325788 1626325 0 2417081.9 0 0 3162916.7 0 0 2507311.2 0 3180681.9 2876021.6 0 0 8320008.9 8054102 28966088.1 25477830.4 11498766.5 11213323.8 0 0 0 0 0 0 0 0 0 0 1834446.4 0 1300936.2 0 0 0 777818.3 0 872721.8 0 11257461 11571433.9 0 0 0 0 0 0 518754.3 6598575.5 573342.5 0 0 0 1726565.7 0 0 0 0 0 0 11756882.3 12629279.5 25830168.5 0 318.8793_59.2 - - - - - 318.8793 59.2 4 318.9688_60.9 43080762.9 1842201.7 25465194.3 27352723.5 65424460 108745563.2 121556095.2 94009992.9 97953857.1 74208119.6 124219416.1 96800247.6 80175253.1 107133019.8 108538436.8 111464946.9 96903118.3 86642977.7 87158758.3 78182235.8 75088832.5 120559025.6 119099811.5 121147154.1 97312247.8 30702238.2 30268792.4 74545366.4 103984442.1 123711679.9 76657021.1 108498816.6 83049303.4 94905919.5 106298571.4 97296631.1 82395527.1 88053917.4 95327607.7 67781234.8 64893281.3 96796072.5 83129835.8 64884985.6 56181710.5 86116443.4 43802715.3 24470860.3 27548220.8 23653296.4 3220065 2954301.4 37745850 33700769.8 80072601.6 93108059.7 78165169.9 68955347 142697943.2 97333692.5 94452881.4 136989208.9 105092139.5 106280556.3 131345446.8 90899883.3 96668665.8 102515804.4 94233822.8 79002650.6 87334810 69000444 64888837.4 74934101.3 26698099.1 30412757.2 91671104.6 97708879.3 70449163.5 86406567.6 75854460.4 110237803.9 86648830.7 87357989.2 106755590.3 77047750.2 63149330.1 91656498.6 67972122.4 74448853.7 126193736.1 70319471.7 39199914.1 130062670.9 78078123.9 80738850.8 54900615.8 19745129.6 21186016.6 1363618.9 5150269.3 25512488.6 17058083.6 142893322.7 74988338.2 89836880 79359273.7 51215863.1 107389733.6 91716885 112672793.8 97506467.8 87002926 77686720.5 95289666.9 60926704 82590220 94407291.8 84778817.7 71397099.3 98290667.4 91126378.8 81376924.7 26835162.7 71583729.8 62394675.7 81688609.3 81710446.1 91985350.4 87977069 92471343.2 64866093.8 71308180.1 73889027 61115137.4 103365237.6 97095066.2 187106155.9 91929700 70969799.8 81427369.9 62530857.4 75931995.1 73438385.2 75937809.5 142862913.6 34548394.3 36822852.6 3115174.9 2378686.7 40386760.6 7678713.4 110250065.9 99401098.3 98257168.9 161555620.3 79072159.4 89319280.9 44227511.9 90572774.2 84212242.6 71375629.3 91494225 75612852 112497546.5 99948343.8 67160192.8 60929332.7 116058890.9 126817847.5 92499710.1 97242665.3 97140773.8 32351384.6 13835269.5 99820796.8 75963374.6 110182326.7 74025070.2 84260782.1 83266947.1 71762889.2 85456405.5 69120666.3 70829122.6 68839523.3 112435236.3 62533522.5 95057315.3 65807779.8 61473439.4 79608219.1 44571775 59727579.1 91809902.5 102793115.8 35740759.6 39981788.6 4173614.2 11982378.2 27341656.8 28672078.3 78248725.2 158024492.4 104896393.7 107832710 121736973.6 110319627.9 94363588.7 77123387.2 70901276.8 110837368 74905763 93568969.6 75838257 114066693.5 77092177 89009067.4 56076829.9 86998477.9 70915474.9 90226603.6 30498191.6 28302979.4 78787765 71730180 119424357.4 93714993.3 88650144 72527085.5 72311277.8 36368568.2 73715668.6 72653431.4 160877561.4 61350432.4 65708734.2 96988149.1 76647611.4 75025211.4 94251721.3 99073727.3 74408540.5 24590658.7 25301729.2 11186355 62667865.3 318.9688_60.9 C03126 L-Iduronate 2-sulfate M+2Na-H Unique NA 318.9688 60.9 4 319.0021_69 2707266.7 4931787.3 2118449.5 2387930.9 0 0 5108666.6 0 5184279.7 4771111.9 0 0 1481234.1 0 2003784.2 0 2414021.4 0 2801084.9 0 5547237.4 0 3562129.8 1866509.6 4475568.5 2245863.2 1780170.5 0 0 0 3442143.2 0 0 3452005.7 0 3225170.8 3173555.1 4476422.5 5239310 1975659.3 3024221.3 2944059 2735009.1 0 4109287.8 4488669.9 3751993.7 4180320.2 2790598.9 2577094.3 2268480.8 2181365.7 0 920843.6 0 3312742.2 3732460.5 0 0 0 4483780.2 2774994.7 4113203.9 0 0 4196950.5 0 0 3100138.8 4864124.7 0 0 3682316.1 5839695.9 2118404.6 0 4307413.5 0 4417687.3 0 3573907.7 0 5909311.3 0 3065771.7 0 3123950.5 2931682.8 3676992.1 2796075.9 3747133.7 0 3494736.8 0 2348409.7 4384198.8 2682043.2 1508992.9 1726174.8 2389449.4 2859566.4 2638316.2 10852359.1 3229862.1 4042316.7 0 3704690 3385375 0 0 3856204.3 2846466.9 3604006.5 3930749.9 0 3650670.3 0 2499512.2 3140735 0 0 0 3408022.1 2689742.8 3736281.8 3156323 0 3508001.9 2848383.1 0 3207984.6 0 3611268.3 0 3303297.5 2527661.1 3299842 0 3284503.4 3076434.2 2932630.1 0 3339566.2 2968556.8 3171961.6 0 2481216.5 2978653.2 3020242.9 6252622.7 2130002.4 0 1874710.9 0 5020116.4 0 3675445.8 2453088.8 1962987.5 4527575.9 0 0 0 2830197.8 2530356.3 0 3192224.8 2728555.2 0 4728681.5 3371573.5 3110625.1 3710385.7 2768630.4 1094003.5 0 0 5692078.7 4509201.3 0 4067426.2 3213755.5 3067270.9 3163104.8 3495189.8 0 0 3137410.3 0 2799107.1 4362439.6 2695068.4 2713275.5 0 3790274.7 0 2756348.9 0 1862160.2 2019228.1 2204265.2 2193899 3068612.6 0 3735507 0 0 0 4021175 2532666.1 4084929.2 0 3517104.4 3614183.1 0 4696635 4383325.8 3588573.8 4007715 3392824.5 0 0 9825404.6 2702851.3 0 2919162.8 0 2757604.3 0 3935102.4 3523130.4 3510447.1 3647373.8 2994384 0 4135919.3 0 0 2697512.4 0 3533479.1 3035523.4 0 2518444.1 2336720.5 2572529.3 3222351.8 319.0021_69 C18400 Disulfoton;Ethylthiometon M+2Na-H Unique NA 319.0021 69 4 319.1279_31 471707.8 2934309 5541018.5 5069747.7 10377754.2 1489780.2 3932104.9 1724533.3 6287276.4 12047232.4 5374871 9142266.2 9773581.5 7752498.4 9735757.8 2184904.8 6108238.9 17182946.6 12378823.1 3156039.8 8873158.1 7533520.2 4601259.5 11719196.4 3407424.5 4766137.4 5616779.6 17865458.4 8043386.8 6192413.7 10325907.7 2347293.4 9271210.8 6086658 19226322.7 7160307.7 7522300.1 6534280.5 3440967.7 14151415.3 6862397.9 13962336.8 29128465.6 2532324.3 11862331.5 2709892.7 2641423.4 2098401.5 6023067.5 5525063.9 7504122.3 6371694.6 9210138.9 7852646.8 2641324.6 3696452.6 6950637.7 2777097 4899304.1 1128996.8 2915134.9 0 4362167.4 3687250.8 2777574.4 19992476.8 8257609.9 8384994.4 10189366.6 6561437 0 17103592.3 5515199.1 5638036.9 12231037.2 10895102.2 5752556.1 9221645.3 15297806.6 2262400.1 13606751.9 2114952.2 9378736.9 2701848.2 12572870.8 6202452.5 8736280.3 3134955.2 525184.3 7775993.9 7014555.6 9657462.8 7018719.6 5434277.4 2143852.8 13783934.9 12644268.4 8233060.9 8480017 9281912.7 5126685.7 3977182.8 4489132.7 6483048.6 3751638.2 2822418.7 13690469 5239127 3006834.6 9130137.6 16630399.1 3154234.6 15816189 7368337.3 7372442.4 6374193.8 16910064 12507886.5 7240674.1 2895571 20800395 16835718.9 3160128 3803012.2 9598074.2 5759603.9 8396133 3026795.3 4528134.2 4321559.5 3741740.5 20274813.3 12831466.5 5966066.6 3864551.1 17279983.2 17907279.5 0 3539806.4 3309331 6721623.4 11242328.8 24037590.6 6264529.1 8013382.1 6918382.2 9238558.8 8284514.2 11547218.5 6519902 7381174.1 3003650 10619896.3 11441846.7 5422570.6 3189412.3 2799037.1 6294272.7 17861035.3 5631820.9 9858185.3 6500711.4 4798825.4 4499367.8 17445060.3 16738130.2 4780714.6 5241160.9 9920018.9 3625559.3 4500872.4 3276451.3 12369593.9 6734098.7 3450122.8 32238067 5600211.8 5821989.8 10938996.8 7843015.2 7386439.6 13030710.7 4522074.7 25730933.4 8400873.7 2483007.5 11386902.8 3057381.4 9075416.5 4715422.3 5970259.9 3280781.2 5009952.1 7446058.8 9682269.9 10676166.6 9789421 8471163.6 6019622.5 0 4174866.9 4046967.1 16616376.6 1602089 8556465.2 16364447.8 4250059.3 6547325.6 9122658 3517316.2 804958 2007827.7 5803845.8 10110640 2876884.5 6088241.4 18599233.3 18103830.7 4153736.5 8262998.3 13757314.7 4491789.1 5928859.8 5733614.7 2125316.1 3981353.8 14436397.2 2180671.5 5761502.2 11534981.4 17453709.1 23011725.5 5109824.3 5911485.9 0 6346381.4 6924518.2 8441194 2169061.7 6061346.6 6108594.5 16361887.8 10646480.3 3971029.8 3646086 5424911.6 3310576.7 319.1279_31 C03142;C08496;C09171;C09313;C09958;C10285;C14660;C18131;C18922 N-D-Glucosylarylamine;Lycomarasmine B;Lycomarasmine;Podocarpic acid;567-Trimethoxycoumarin;Orthosporin;4-Prenylresveratrol;Carbestrol;3-Ethyl-4-(p-methoxyphenyl)-2-methyl-3-cyclohexene-1-carboxylic acid;Geranyl-hydroxybenzoate;Dinocton 6 M+ACN+Na;M+ACN+H;M+2Na-H;M+2ACN+H;M+2ACN+H;M+Na;M+2Na-H;M+2Na-H;M+H-2H2O Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA 319.1279 31 4;4;4;4;4;4;4;4;4 319.1654_36 5204313.5 0 0 0 10615146.4 2779378.4 3696394.4 3294689.9 2480483.9 0 0 0 0 9642187.2 5140573.1 6437892.3 7895248.1 15053542.3 0 5281762.8 0 5798659 3529467.4 0 6209203.6 0 0 6921622.9 6008855.6 0 9073466.5 6150069.8 0 0 17068465.7 0 0 7098869 19418795.1 0 6411169.1 0 0 0 0 3802526.1 3216078.2 22229119 0 0 0 0 0 9129987 4087214.8 8803978 7773771.4 6364858.4 0 15599532.4 9025283.1 18666590.9 9369544.8 5141273.9 506273.7 0 2275710.7 7169450.7 0 3537320.1 16932309 0 5582544.8 0 0 0 0 6303651.9 0 12341486 0 11568185.8 9902009.5 1784457.4 5948583.6 62329.8 9089119.3 5181083.3 16556313.1 0 9450523.8 0 6278641.1 2038387 5472901.3 4058899.9 0 0 0 0 0 0 0 0 4433933.5 5975081.3 7069068.2 2125137.9 0 15424696.6 0 5640960 4066617 1780592.7 0 3668746.7 0 0 9545287.8 5196608 0 0 2903476.7 0 6686055.9 0 18574154 0 0 6387707.6 12609167.8 0 15306812.3 233385.3 13988966.8 0 0 0 6826624.9 0 7985782.9 0 8945923.7 9524060.7 14436163.3 0 0 0 0 0 0 0 0 0 0 13420691.3 2117426.8 5337431.8 0 10305113.8 13795389.1 4157199.4 0 2984462.2 0 9602280 0 0 0 0 8789596.7 0 10186384.4 0 0 0 0 6286576.4 1093642.1 0 0 5582797.1 0 12684849.6 13533305.4 3633705.2 0 3166333.8 0 18973252.8 0 3898645 0 12357346.4 0 0 1973913.2 1448381.1 0 3425074 5750138.8 0 8122531.8 3505708.2 4717970.5 7177727.4 9023259.2 2225164.7 2444507.9 0 0 0 15319607.7 7898126.1 5413447.8 7958823.8 2615799.3 20466659.6 0 4682356.1 7448232.5 12675303.5 0 0 1778945.5 9838701.8 5318923.6 11686393.4 6087947.2 21385686.1 22799937.2 10601377.7 0 3708522.3 0 5221267.1 12145141.5 9535410.1 0 0 8377846 8848579.7 4690673.4 0 0 0 6288738.7 319.1654_36 C07571 Fluvoxamine M+H Unique InChIKey=CJOFXWAVKWHTFT-XSFVSMFZSA-N 319.1654 36 3 319.2254_25.1 3400703.6 52258398 33821160.3 29633030.4 7319772.1 3476655.6 5171763.7 4745676.3 5265836.9 5955329.6 163595323.1 0 3076458.8 0 2605227.1 3200880.4 0 0 75732570.2 4935477.1 6601361.2 3303960.5 4981282.4 80566200.3 3437867.9 34747961 33677458.5 35197459.3 3350176.2 168381813 0 5167039.9 95616584.8 3203663 0 90584138.7 75012862.3 3782769.9 0 4173431.6 4841772.5 3258991.4 3763285.4 3386325.2 3242325.8 4085526.9 3631718.5 0 32735730.8 29979396.8 59246366 103946341.2 59342674.1 61243899.2 1855749.7 0 3837705.8 3413350.3 3817926.9 2566445.1 2746786.1 114528662.8 0 2443783.6 5096756.5 2165676.5 0 887937.6 3320992.1 296556.5 113670642 2718176.5 0 5588455.3 67969930.8 64680293.7 495425.3 0 0 0 62506467.7 12584257.8 449455.1 258836.2 3402589.4 1799635.7 10453741.9 0 3620979.7 3251222.3 9630958.6 76836976.8 2899094.7 4864264.3 302945.4 1131740.1 1560945.4 59996901.6 62476560.4 111034540.8 72263878 41486089.2 46546524.6 761700.1 546757.3 2344266.6 0 0 4993559.3 0 0 2971710.1 1235554.8 1048203.9 130294319.4 188591.8 92825073.2 124472884.2 0 726085.6 0 131176021 850428.7 41739503.7 0 0 4319124.7 0 62849545.4 0 6306062.4 36450915 9909873.4 2798700.8 0 34398178.8 0 0 2339090.4 4644878.1 0 0 0 0 1871472.5 0 38153439.7 39733539.6 83797390.3 87822367.8 55565461.1 37721878.6 2007713.3 85333524.9 0 0 0 2015332.9 1396871.5 0 621943.1 211938.8 61460351.1 2189074.1 145026654.1 325223 0 0 93184905.3 1859385.1 791261.6 1100274.7 1355328.1 54852944.3 43561995.1 114083171.4 104974814.4 0 6922730.7 0 9743004.9 100077.3 3453756 162521 0 2995054.5 830001.9 1222825.4 4112992.7 2272164.5 1326965.3 2991037.5 0 4132073.6 2381519.4 0 43935218.8 56434028.4 100534555.7 93787960.2 45123126.6 45151330.1 0 2335079.1 0 0 1321159.2 2452540.9 1854428 73698431.6 1620547.7 5588214.7 3460878.9 2581002.8 0 2634699.2 5675211.6 0 2976743.7 622220 8472229.3 0 44409128.6 39215899.5 2815911.3 0 149171733.6 0 5680019.8 0 0 0 1829781 1439270.2 0 1106525.1 0 0 130059677.2 3111933.5 1441789.9 3347620.1 1812036.7 45346527 45135375.2 98514392.7 2216490.1 319.2254_25.1 C00909;C02645;C04577;C09079;C09110;C11875;C13843;C14555;C14628;C14665;C14683;C14732;C14807;C14891;C14929;C14945;C14980;C15354;C15434;C17498;C17956;C18177;C20212 Leukotriene A4;LTA4;(7E9E11Z14Z)-(5S6S)-56-Epoxyeicosa-791114-tetraenoic acid;(7E9E11Z14Z)-(5S6S)-56-Epoxyeicosa-791114-tetraenoate;(7E9E11Z14Z)-(5S6S)-56-Epoxyicosa-791114-tetraenoate;(5S6S7E9E11Z14Z)-56-Epoxyicosa-791114-tetraenoate;45-Leukotriene A4;15-OxoETE;(5Z8Z11Z13E)-15-Oxoicosa-581113-tetraenoic acid;15-Oxo-5811-cis-13-trans-eicosatetraenoate;15-Oxo-5811-cis-13-trans-icosatetraenoate;Cyathin A3;Ineketone;ent-7alpha-Hydroxykaur-16-en-19-oic acid;(-)-Kaur-16-en-7beta-ol-19-oic acid;ent-7alpha-Hydroxykaur-16-en-19-oate;17R18S-Epoxy-5Z8Z11Z14Z-icosatetraenoic acid;(5Z8Z11Z14Z)-(17R18S)-1718-Epoxyicosa-581114-tetraenoic acid;11alpha17beta-Dihydroxy-17-methylandrost-4-en-3-one;11alpha-Hydroxy-17alpha-methyltestosterone;45alpha-Dihydro-2-(hydroxymethylene)testosterone;17beta-Hydroxy-2-hydroxymethylene-5alpha-androstan-3-one;Oranabol;Oxymesterone;417beta-Dihydroxy-17alpha-methylandrost-4-en-3-one;4-Hydroxy-17alpha-methyltestosterone;11beta17beta-Dihydroxy-17-methylandrost-4-en-3-one;11beta-Hydroxy-17alpha-methyltestosterone;5-OxoETE;(6E8Z11Z14Z)-5-Oxoicosa-681114-tetraenoic acid;5-Oxoeicosatetraenoic acid;5-Oxoicosatetraenoic acid;12-OxoETE;12-KETE;(5Z8Z10E14Z)-12-Oxoeicosa-581014-tetraenoic acid;(5Z8Z10E14Z)-12-Oxoicosa-581014-tetraenoic acid;7alpha17beta-Dihydroxy-17alpha-methylandrost-4-en-3-one;7alpha-Hydroxy-17alpha-methyltestosterone;17beta-Hydroxy-16alpha-methoxy-androst-4-en-3-one;3-Methoxy-16-methyl-estra-25(10)-diene-16beta17beta-diol;16beta-Methyl-D-homo-17a-oxa-5alpha-androstane-317-dione;17beta-Hydroxy-17-methyl-5alpha-androstane-311-dione;11beta17beta-Dihydroxy-12alpha-methylandrost-4-en-3-one;11beta-Hydroxy-12alpha-methyltestosterone;Galanolactone;()-Galanolactone;Grandifloric acid;18R-HEPE;18R-Hydroxy-5Z8Z11Z14Z16E-eicosapentaenoic acid;Steviol M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=UFPQIRYSPUYQHK-WAQVJNLQSA-N;NA;InChIKey=YGJTUEISKATQSM-USWFWKISSA-N;NA;InChIKey=BWRPYSJNBVBIRP-SSENGJNKNA-N;NA;InChIKey=GPQVVJQEBXAKBJ-JPURVOHMSA-N;NA;NA;InChIKey=RXXBBHGCAXVBES-XMUHMHRVSA-N;NA;InChIKey=MEASLHGILYBXFO-XTDASVJISA-N;InChIKey=GURBRQGDZZKITB-VXBMJZGYSA-N;NA;NA;NA;NA;NA;NA;InChIKey=MBPTXJNHCBXMBP-RZNTYIFUNA-N;NA;NA;NA 319.2254 25.1 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 319.8476_61.4 0 6678808.9 2269519.4 2486690.9 835393 0 7612384.7 0 1868501.6 1052201.2 0 1280940.7 0 3151459 0 0 0 0 0 685457.2 7164118.4 0 0 0 1999507.3 2348629.7 2371844.4 1274552.5 5461721 0 4585663.1 0 378639.2 226561.8 1520790 5008549.1 0 817273.2 300692.4 1613869.7 0 0 206373.8 417203.9 1011881.8 0 3973119.3 587762.1 2305518.8 2288024.5 6158878 7323201.6 2385000.8 2366255.9 0 393948.8 2403470 3061774.5 0 0 0 0 7039049.1 0 0 3044850.6 749740.6 0 0 4087845.7 0 0 3426967.3 5110234.3 2293720.1 2335086.5 1023907.1 1191816.9 515915 1013198.1 2660340 0 1964297.7 369321.6 844016.6 634647 9214110.7 0 3365195.8 296198.5 2069853.6 0 1409980.8 0 3226596.3 4034969.7 734969.2 1910652.1 1597921 5938658.9 6302326.3 2497084.3 2327376.4 8952315.8 1133998.2 528687.8 1078676.1 1332875.2 0 4496911.6 0 5675260.6 1013043.7 4767464.3 804118.5 1344956.7 0 0 1863356.2 5290566.3 0 0 799186.6 2201838.4 1656527 438021.1 2530879 1106186.4 0 563141.2 1104614.5 514460.5 522476.8 587990.1 1963947.2 0 3015630.2 0 0 0 0 728062.9 0 0 2226175.1 0 3561065.1 3694688.1 7331392.2 4629935.3 2417772 1441003.5 0 7031873 0 6772048.5 3465951.5 0 871738.1 7572195.7 816275.6 989233 0 2569917.6 0 1430684.4 10598907 1135985.6 0 0 1164702.2 0 4470302.4 2152793.1 1236359.8 0 0 1023695.2 878368.6 4987509 1742357.9 794953.5 916126.8 2049560.1 1652086.4 841819.4 2706603.9 835063 1189001.5 0 973145.5 3145025.3 980495.8 2141049.8 6042913.8 799174.9 2512591.8 2850428.8 3779299.5 4830435.5 2140761.3 1876981.9 320995.1 2485880.7 1898365.8 1914751.2 0 3097403.4 729740.1 214072.2 618837 0 3898654.8 3042547.7 2272795.6 0 2053197.9 0 468741.6 7766688.8 1315091.8 656956.4 2762260.3 2794119.7 0 676677.1 0 8052489.1 0 2715787.4 311405.7 4712320.8 7977073.6 66225.6 0 1063084.3 263296.4 492878.7 0 3166131.6 4496257.2 0 1770712.8 1811113.4 1824956.5 4698570.2 0 319.8476_61.4 - - - - - 319.8476 61.4 4 319.9366_119.6 4202442.5 4647322.7 3694119.7 3144115.9 4206470.7 5471415 4266463.2 0 4906720.9 2420595.5 2649761.8 3697125.3 2988332 4637449.9 2809796.2 4677644.3 3710853.2 5480317.6 3059587.2 3073828.1 4209496.6 4444899.2 4407035.8 3752050.2 4821189.3 4357309.5 4167659.1 2733393 3987545.1 6397205.2 2593536.3 6095430.7 2484413.8 5081975.4 5849372.5 3109411.9 2147646.1 2218006.9 3114876.5 2388179.5 2954764.8 3696536.7 3412157 4178957.7 3861045.4 3809548.8 3662212 3486887.1 3879571.1 0 0 0 0 0 3018661.4 4175245.7 3690573.1 3178794.7 5451109.6 3071551.8 5048953.9 992705.4 4653466.4 4207041.3 4655886.8 4064426.1 5543527.5 3091105.6 3995600.2 3527622.8 3892172.4 4103561.8 3660150.6 4311765.6 0 0 3610156.6 3065337.9 3813599.5 3856895.5 3735492.8 3030069.2 2855358.1 2424971.7 4558996.2 3013046.8 2658044 2434229.6 3347656.1 2764032.1 5376976.4 2213776.8 3869028.9 5896754.3 5299220.9 2750437.2 3408199.3 0 0 0 0 0 0 4830599.6 4571187.7 3633412.9 4210818.7 3092570.2 6043999.7 5563676 3754764.5 4547277.8 3933635.2 3481835.9 4320067.2 3654086.4 4754291.5 3817880.4 4176972.3 3345140.7 2321242.3 4009292.2 4681662.3 6252579.3 4203065.2 3937138.3 4946706.8 3975490.1 0 3457143.5 4261318.6 3720045.1 3380617.1 2461257.3 3019095.5 4135783.5 2981793.8 2762399 2219648.1 2347281.8 3638321.5 3476567.5 4269354.1 2033777.4 3016492.5 3318115.3 0 0 0 4573768.7 5055927.6 3158153.6 3374905 0 4967844 6098277.9 4845545.6 3720854.2 2784403.6 3331221.5 4906241.7 5060937.6 4686505.9 3572470.3 5727852.5 3019075.6 4670641.3 4273421 1008956.4 5536270.1 3918676.2 1898709.5 3807850.3 0 3568739.5 3387699.5 3633599.2 3197614.9 4386602.5 5146167.4 2718966.8 2963853 4019449.7 4227443 3709212.2 3620318.1 2950032.5 3392015.5 3548688.8 3953575.9 3839241.6 2108890.1 3876688.5 4317292 3888349.4 4446814.6 0 4630167.2 0 0 0 0 4210538.3 6799390.2 4747773.7 4256500.6 5252159.3 3072614 3620236.8 0 3148134.6 3902077.2 4101062.9 2855619.8 4434715 2192776 3346768.5 4099923.8 3917770.6 3161417.4 3308454.3 3388823.3 0 0 3669117.8 4618658.6 5666961.1 4282400.4 3995563.3 3879249.6 3703909.4 3877638 2253551.6 3967298.9 0 4432186.6 3845591.4 3097385.7 3041451.4 5259875.1 4193021.9 5452536.2 4429471.7 1405537.4 3084112.2 0 3160241.1 319.9366_119.6 - - - - - 319.9366 119.6 4 319.973_60.7 2925913.8 0 2009167.8 2805325.9 4793091.5 7391848.8 8689102.4 6896917.2 6851391.3 4532764.3 9246667.5 6715747 5699645.7 6832352.5 5090387.9 5190520.1 6256072.2 5972933.6 6040614.1 3667854.8 5039006.3 7926638.5 8941302.6 8393486 6747686.2 2949024.9 2853683 987416.9 6860229.3 8944467 5586782.3 7148293.6 6012787.5 4087372.1 6527421.7 6117330 5923788.6 6704270.1 6259482.1 5048278.7 4452741.2 6336620.8 5453204.2 4653335.3 4664903.6 6014727.2 3242602.5 2826202.8 2261189.6 1892501.7 0 0 1799939.6 0 5169900.6 5593879.8 5415392 4529874.2 9825069.6 6102768.7 6015020 11994094 6640249.2 6609416.2 8099857.6 6039818 5816546.7 6278762.2 5757808.7 4792761.2 5831658.7 4238928.3 4644832 5441216.7 2241069.8 2852796.4 6838345.2 7342366.7 4099122.4 5055295.5 3556281.5 6679786 4766774.3 6043939.1 7494673.1 4795901.4 4590616.3 5730456.7 4517877.3 4946845.4 8017319.6 4821316.6 2823187.2 8489858.7 4438960.3 5550343.4 4391482.7 0 929692.8 0 0 1047535.4 748296.5 9862082.9 4743709.8 6167050.6 5394796.5 4326073.4 6600402.4 5381591.5 8514622.6 6344988.6 5326689.3 5575030.3 6285268.9 4138373.3 6596636.5 8543583.6 7224794.6 3981663.6 4260250.8 6813138.1 4994106.5 1878849.6 4734044.7 4484977.8 7801927 5870163.9 6613860.2 5561360.5 6787058.5 5112853.4 4878101.6 4930646.3 3882964.8 6694362.6 6854293 0 6294991.5 4730556.3 5804986.9 4418287.5 5821965.1 4538556.9 4466620.5 10019858.6 2105019.5 2329818.4 0 0 4341328.4 0 6510873.4 7294589.6 11418599 8386267 4534314.7 6431619.8 2810653.9 6060158.5 4237494.8 5074828.7 6114002.1 5113356.9 6854119.6 5895001.1 4535202.7 3140442.8 9155364.7 7849377.9 4893789.6 5859723.6 5782175.7 1531649.3 1560686.1 6448967.1 4811269.5 6965955.9 4158149.9 5511691.7 5764699.5 5164893.3 4351391.1 4992182.3 5494095.8 4647731.4 8234721 4072134.8 6165792.3 4770623.4 4039860 5129600 2892037.4 2774658 6060036.3 6349217 1085789.5 0 0 0 0 0 4395815.4 11213363.6 7069446.4 6568517 7618900.5 6948769.8 6576218.1 5051888 5149967.8 7256548.8 5432836.9 6698093.8 5259170.2 8891723.1 4763659.8 5789211.5 2864421.1 5428045.1 4549057.3 3603776.1 1475732.8 0 4709730.4 4430857.2 9577855.1 6088683 3904690.2 4825928.4 3990108.5 2538759.3 3288174.9 4896947.1 0 4390288.5 4754851.9 6406326.8 6151393.1 4881758.7 6455256.3 6763026.2 5943770.9 1155567.9 0 0 3379643.4 319.973_60.7 - - - - - 319.973 60.7 4 319.9803_55.8 0 0 815443.4 2137287.3 1290249.1 3565974.2 1084979 0 1624999 6532719.5 0 850595 0 3680932.2 0 0 798107 0 0 2151061.2 2523040.4 0 0 0 825696.1 0 0 0 6235453.6 0 1142376.4 2054063.1 0 0 1121339.4 4115725.4 0 800594.3 1272672.2 1825707 0 1328536.2 4490688.6 835820.9 1918488.8 2747469 2654757.7 784268.9 0 0 825946.2 0 662089.3 3012925.1 2060389.1 1825171.5 5600468.2 584055.1 0 971269.3 3209784.5 0 0 2819400.1 798637.8 976142.3 991675.9 797322.9 2616061.2 1707267.7 1478440.2 888736.2 1837597.5 1518566.2 5521129.3 0 0 2611723.6 4927312.2 915261.1 0 2802665 7471232.4 2051622.3 5163344.1 891563 2568813 0 1110120.3 1837872 2037140 0 912059.2 0 1645938.8 454104.8 1774762.7 2185747.6 1752988.7 0 2428756.5 1401266.5 0 0 473769.1 0 1032221.5 893360.4 4240889.9 1275550 1454876.9 0 1802966.7 733955 0 4849151.8 0 0 2447075.6 4006662.6 0 0 896386.6 3963988.7 3352756.6 0 1603764.8 522787.6 0 1980915.7 1559866.4 5525594.4 1192583.4 0 1923665.2 0 1083883.5 0 2007733.5 693538 487051.1 4128121.9 1509119.2 445456.5 590781.4 0 1088128.6 0 3571435 0 1549073.8 0 0 0 0 626157 0 0 0 1025160.3 2547624.4 1587235.9 0 0 0 699107.7 4446637.2 5058689.6 0 1017266.7 0 0 0 3260142.5 289974.4 0 3659165.4 951317.5 0 759568 1058868.8 0 0 1026834.2 1061310 2931748.4 0 226868 5352485.4 1012165 4717551.6 1596460.1 1142402.5 1487190.9 515291.6 2504223.9 2372285.8 2323258.1 1899570 2673175.3 0 1970211 1172161.1 325675.4 845733.8 2770160 6659785 2358023.3 956595.4 2873943.1 522245.3 4819385.6 3242526.7 1279338 1177541.6 2536211.3 4337371.3 363673.3 1921809.2 1068916.7 2589854.2 1475372.9 998370.8 0 1162541.7 3640568.5 0 1063677.1 0 1892655.5 2038956.7 957127.8 5252163.6 725386 0 1179551.5 1307661.5 1008158.8 0 1076773.9 3639330.9 1284535.8 1480673.2 2474513.6 911569.2 838503.1 0 319.9803_55.8 - - - - - 319.9803 55.8 4 320.0035_201.3 80554.5 0 0 219223.5 6055980.8 3897612.9 7545649.7 1618262.1 5219650.6 4962687.2 0 7110847.7 4123405.5 5513848.8 5152566 4391541.2 8496637.4 5040336.1 0 4048958.8 5017738.2 7172709.1 6375946.9 0 7946650.7 0 0 0 9957653.5 0 8598966.9 5752257.5 0 2791870.1 2756692.5 0 0 6915133.4 4108288.4 4273737.2 4127522.5 7458970.7 5139992.4 6331745.7 6129330.7 7418381.1 7126959.1 4703925.8 0 0 0 0 0 0 4259479.8 7495471.8 5261357.3 4810009.3 6771878.2 5886870.2 7050864 0 10926080.9 4120604.6 6920139.7 5600205.6 7431057 4210914.7 6835468.1 9362254.9 0 2972601.3 5656334.9 3810061.4 0 0 4379590.6 7954002.8 6260761.9 8814212.9 0 10104365.4 8669523.1 1529094.8 5572540 4274340.2 6217811.6 6801979.8 7221052.6 5173951.2 5903324.2 0 4301742 6054725 2538695.4 3666965.2 3733491.5 0 0 0 1205056.2 0 0 9773291.2 9601957.9 8387945.8 6868486.7 8603967.2 4822740.7 9875155.5 6120681.2 4866598.7 5549531.5 2580050.6 0 7430950.2 0 0 7081174.8 5824136 4168526.3 0 6417458.5 0 7433529.6 4158270.5 7497243.7 7164681.8 0 5443500.1 4773359.8 0 4941358.9 2722941.9 3173811.9 0 6126199.4 3316899.7 6663854.1 2126628.4 5499837.3 4573884.6 5781611.4 6371502.9 5769966.5 3298191.3 1393013.5 1540319.5 1781662.5 0 0 0 3254428 0 3211219 4661012.3 1745155.4 3585636 2311104.5 6664879.7 6349367.8 3589482.1 0 2598638.1 0 7001582.5 3766121.6 2657943.3 0 4767861.2 3572937.5 5746181.2 4552051.2 0 0 0 0 9002856.5 6383132.5 7977064.5 0 6029387.8 5033634.5 7119432.2 7466739.4 6852358.1 6487261.5 3916256.1 9055390.6 6874183.7 3057429.3 8778683.5 5909362.4 7900997 8843212.4 8434794 1156402.8 0 1347187.3 0 0 0 8560992.9 3922177.1 6009197.6 8596135.7 4763114.8 4783803 7727414.1 0 6609054.3 6869310.1 6458967.2 6394079.4 8730252.5 11834294.1 3744796.1 4523510.7 5237581 7188807.6 9718695.1 9273077.8 0 0 4686614.9 5727616.4 0 5089597.6 5444435.2 5345668.5 6647144.8 6518746.9 4410247.6 3971091.2 5386095.8 3540244.1 3469339.7 6600557.8 0 2655906.2 3503216.5 3278695.8 5399582.6 0 0 0 0 320.0035_201.3 C12022;C18340 Phosphophosphinate;Magnesium L-ascorbic acid-2-phosphate;VC-PMG;AP M+2Na-H;M+ACN+H Multiple NA;NA 320.0035 201.3 4;4 320.0345_115.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288463.9 0 0 0 0 0 0 0 0 0 438912.9 0 0 0 0 0 32396.6 0 0 0 0 0 0 0 749421.7 0 0 0 0 0 0 0 0 0 0 0 0 756460.5 0 0 0 972289.4 0 0 0 495018 590518.2 1618812.9 71141.1 0 405642.8 0 0 0 0 295247.9 194361.2 0 0 0 137501.8 525860 0 0 0 79289.7 446787.1 462778.6 187990.4 375004.1 0 90693.9 507063.2 0 6622.4 557345.7 0 0 0 0 0 0 375678.4 400148.8 0 261943 255363 327127.3 438968.3 605642.7 0 373369.1 389376.4 0 323074.6 0 0 430321.8 0 0 0 3209782.9 0 272803.9 220964.9 1382066.2 543944.7 0 261796.5 268863 0 288878.4 0 324119 0 285065.9 0 253337.9 309790.8 407607.1 387035.9 331047 220523.2 349373.2 0 0 0 0 0 0 0 1140047.5 0 1081832.4 462476.6 0 0 0 1549774.2 839157 396831.6 0 0 0 1218225.3 0 157496.6 0 133458.1 0 253859.9 0 0 0 0 0 741013.8 267504.1 600721.5 0 126244.4 0 952818.2 501851.4 20115 282458.3 0 938446.5 354800.2 196584.3 121201.5 99083 399709.4 672774.9 1091987.3 0 0 0 0 0 0 707387.3 849714.5 252342.2 349715.3 1278823.3 711054 2049203.3 0 421223.8 682516.9 2426867.4 476038.3 323840.2 572366.4 228801.1 142645.5 437405.2 160238.6 540370.3 1607159.8 0 0 677500.3 591787.7 0 294454.5 171230 409822.1 133295.1 465711.1 182379 87653.8 0 137712 81516 266699.9 0 274615.5 143441.4 335719.1 34474.6 0 0 0 0 320.0345_115.1 C10895;C11107;C19851;C20742 Azafenidin;3-beta-D-Glucopyranuronosyloxy-5-methylisoxazole;ADP-ribose 12-phosphate;ADP-ribose 12-cyclic phosphate;2-Phospho-cyclic ADP-ribose;cADPRP M+H-H2O;M+2Na-H;M+H+NH4;M+H+NH4 Multiple NA;NA;NA;NA 320.0345 115.1 4;4;4;4 320.0685_65.3 16624549.5 10937463.2 10402023.4 9423406.7 8764830.9 9998848 15228366 14115054.6 13402363.8 6848580.9 12031029.7 13844764 12031176.7 13579648.3 6951815.5 4551128.2 8983206.7 11980472.4 14777261.4 8163575.1 9204348.7 13237522.2 6748783.6 12435904.7 10748014.3 10173100.3 9517183.1 7114528.5 19257616.3 7126635.1 13281413.3 9083437.7 8014105.6 8661600 17203377.4 11089079.7 12898019.5 10341808.1 14816895.4 12303195.3 12173308.5 9659149.5 9495939.9 7813937.2 12054072.2 13973384.9 10084624.2 9722265 8514583.3 8783615.7 9870877.4 11852619.3 13244924.2 13009138.7 6188973.1 13926066.8 13099382.6 4387670.9 9325027.8 15424236 11522131.7 11108361.5 15578654.7 14435531.7 11736802.4 10056081.3 10017783.1 7436888.3 14593250 6269722.9 10823540.8 12397871.8 12167153.9 4025043.1 11504986.1 10701562.1 12528979.9 13463141.7 13848464.4 16090483.7 7125971.5 11114265.7 16936617.3 9529034.3 12756356.4 12455893.5 13256281.8 10883476.5 15301152.3 7664888.5 10316924 8705673.6 8955797.5 7794523.4 8641513.2 12506963.4 12825836.8 7532590.7 7062647 11179460.8 8983487.6 8034755.1 6839377.1 11551760.4 11453404 11266565.5 15094147 9272473.4 4171447.2 15291180 13716430.7 13536866.8 16507672.4 10422223.3 3574623.1 7002551.9 13446680.6 9234610.6 11654548.8 10445910.5 9712803.9 14734489.8 8674757.2 7421598.2 13185033.1 11948538.2 17375339 11070768.4 9601217.8 12586621.3 11724339.6 15119553.2 13676990.1 14724456.5 10769271.3 12649965.4 8003424.9 0 11390812.7 8925811.5 13560431.6 12433738.3 10101212.7 8981002.5 17406045.1 11424865.8 12193216.9 12359073 14245172.4 9511759.9 11115461 3528465.8 8961654 11491270.4 12316440.8 6893609.4 5934276.1 9660830.4 7654911 11495895.3 6309457.5 9719641.6 6519548.5 9791029.5 12149138.6 16400666.6 12844876.8 11059353.5 11511154.1 8361492.1 9948712.3 6852026.4 13980787.8 10891842 4009270.7 9912900.4 10716006.8 19544945.6 15339373 14054538.6 14484193.4 12644628.4 10156262.2 9372731.7 11283076.6 13114780 14959811.1 11961100.7 16138467.4 10215147.4 11746644.4 13464623.8 13831999.8 12505210.7 13085158.1 10534692.6 11893655 10711838.2 9593449.1 9658471.4 8092607.3 5970718.3 11353119.8 7501777.4 15610183.9 11826521.6 9776376.2 12227862.7 15989782.3 15563408.4 14289670.9 13268321.6 10668357.9 15459540.3 14913080.9 11667502.4 17302680.2 15880467.7 9059426.7 15105391.4 13177401 7855868.3 9215882.3 9068833 13438803 9225309.4 10300981.3 11967000.8 9019428.7 11009880.6 14243474.6 13258723 9082498.3 8751933.4 0 11347639.8 11329052.9 13573303.7 13620188.8 8400199.7 12788987.3 7924067.2 7018758.7 5568276.6 5422725.5 7061081.5 9900519.4 320.0685_65.3 C00225;C06933;C08328;C08340;C16551;C16558;C16626;C19472;C19475;C19769 Methyl viologen;Paraquat dichloride;11-Dimethyl-44-bipyridinium dichloride;Cyclophosphamide;Cyclophosphamide hydrate;Cardiospermin;Sarmentosin;2-Butenenitrile4-(beta-D-glucopyranosyloxy)-2-(hydroxymethyl)- (E)-;Alcophosphamide;Alcoifosfamide;Albendazole sulfone;6-Nitrobenzoapyrene;3-Nitroperylene;16-Anhydro-N-acetyl-beta-muramate M+ACN+Na;M+ACN+H;M+2Na-H;M+2Na-H;M+ACN+H;M+ACN+H;M+Na;M+Na;M+Na;M+2Na-H Multiple InChIKey=FIKAKWIAUPDISJ-UHFFFAOYSA-L;NA;NA;InChIKey=FWAYDNJCBHNWQD-BHQIHCQQNA-N;NA;InChIKey=JOAQXFLTMDRBOD-UHFFFAOYSA-N;InChIKey=CLSJYOLYMZNKJB-UHFFFAOYSA-N;NA;NA;NA 320.0685 65.3 4;4;4;4;4;4;4;4;4;4 320.0829_108 0 0 0 0 0 0 0 0 0 0 806834.4 0 0 0 0 0 0 0 1010239.7 0 0 394258.6 0 0 0 0 0 0 873362.2 1557145.1 297343.4 249671.5 568829.7 0 0 923830.2 680370.9 230475 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345780.1 400783 432867 684483.7 668674.6 2342095.7 0 439916 755309.5 579552.5 662714.2 0 0 525893.7 1217923.3 0 528079.1 615185.4 0 0 0 703367 0 471359 1394795.8 0 682809.1 0 0 586243.7 0 0 552220.9 0 376934.2 796377.7 0 0 0 555482.4 0 0 0 0 0 0 0 0 0 0 0 463004.6 0 552440.8 0 0 517190.4 625211 0 321068.4 797606.6 772990.4 0 0 0 0 0 0 0 454462.9 1410105.1 0 0 0 0 851446.2 0 0 0 0 0 0 0 0 0 371576.3 0 0 0 618613.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249967.3 576983.9 0 0 0 0 0 0 0 0 0 0 0 0 0 1204401.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387147.9 0 0 0 0 0 0 0 0 0 0 601031 376714 504950.9 1349140.8 0 0 0 0 0 322739.5 499023 0 0 0 0 0 0 0 0 0 0 0 0 564533.1 0 0 0 0 0 0 0 0 1098617.3 0 0 0 0 0 0 0 0 320.0829_108 C19462 Musk xylene M+Na Unique NA 320.0829 108 2 320.132_33.1 0 0 0 0 2711318.8 0 0 0 3163217.7 0 0 918203.8 1238979.9 7209597.9 5316767.6 9283423.7 0 1199871.1 0 0 1373819.3 0 0 0 0 0 0 1621148.1 0 0 0 0 0 2706596.2 0 0 0 0 0 0 6514064.7 0 1646836.9 0 0 0 0 0 1231109.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1879825.9 0 1114584.2 0 0 0 1662731.7 0 0 0 0 0 0 1804972.2 0 1169370.9 0 0 0 0 0 0 0 0 0 0 1485831.9 0 0 0 0 1172731.8 0 0 1126192.2 483520.7 0 0 0 0 0 2413355.8 0 0 841917.7 2329300.5 0 2511452.7 865966.7 0 472423.7 2646074.9 1631264.8 0 0 2735998.1 3034677.1 3529219.6 0 2476310.9 0 0 0 0 0 2254709.2 3353245.5 2322179.1 0 367382.9 2539374.5 12776904 0 0 0 0 1633278.4 4886152.5 696240.1 511321.5 0 2478577.4 908605.6 1717073.7 0 0 0 1042463.9 1385577.1 0 2878676 5314485.3 976548.1 2482800.7 0 769571.4 0 0 0 2733441.5 0 7896662 0 2520828.8 0 0 0 2775752.3 0 0 7225160.3 0 0 0 0 569004.5 2214573.9 0 5188708.2 0 0 1750918.6 0 1157648.1 0 0 0 0 0 553763.9 723340.6 0 0 443420.3 0 0 0 1525977.6 0 0 2616477.9 0 0 510956 0 0 0 0 0 0 0 2076255.9 1748153.1 0 782184.4 3489151.5 0 0 0 0 0 1041695.9 0 0 1773148 2155681.5 4190354.5 0 0 0 0 1179994.3 0 0 0 0 935202.1 1232935.7 0 0 0 9178830.6 320.132_33.1 C06535;C06975;C07626;C08561;C10653;C20577 Physostigmine;Eserine;Echothiophate;Amodiaquine;Tuliposide A;Buntanine;6-Tuliposide A;6-O-(4-Hydroxy-2-methylenebutanoyl)-D-glucose M+2Na-H;M+ACN+Na;M+H-2H2O;M+ACN+H;M+H-2H2O;M+ACN+H Multiple InChIKey=PIJVFDBKTWXHHD-HIFRSBDPSA-N;InChIKey=BJOLKYGKSZKIGU-UHFFFAOYSA-N;InChIKey=OVCDSSHSILBFBN-UHFFFAOYSA-N;NA;InChIKey=XUUGIWDILRFFER-UHFFFAOYSA-N;NA 320.132 33.1 4;4;4;4;4;4 320.229_69.6 2561432.6 2272889.7 1640772 2048647.8 1117143.4 2200420.6 1850560.1 1105501.8 4083147 4090436.8 869760 1552974.6 984371.6 1171174 1257019.7 808389.9 1560736.3 1989613.1 7037962 3869750.6 6268671.3 2469469.5 1312254.6 1224339.9 2376291.3 1609424.3 1227288.7 5010171.4 3407622.6 1064069.5 1857037 1218734.1 2259494.8 3112752.4 1430747.6 2132510.3 1947872.8 2153375.9 1787411.3 1075109.7 1679972.1 1576001.9 1114500.3 2053284.9 2551843.5 1826824.9 1394229.2 913745.7 1350492.7 1284327.5 1093732 3458442.4 1939074.4 1883828 1187756.7 702947.1 1772742.7 2052874.2 935283.1 2129900.8 3781760.4 1342934.9 915702.4 1213807.5 3667627 2834930.3 2111665 1624280.6 1608746.2 2887460.4 1248993.5 1709448.4 5966078.4 4191057.7 1544489.4 1662954.9 1172238.3 7516418.8 2062821.1 1916819 1356158.1 2024861.3 5244130.6 755476.4 1252326.2 2038180.4 1599587.7 2475032.6 2847539.5 1017118.4 1799119.5 2178155 1999305.8 2334883.7 631948 2159330.4 1892329.4 1277662.3 1093556.2 2345177 1791574.8 1524415.6 900157.3 1812562.1 2932989 1902164.1 1426935.4 2043936.7 2093093.9 3872031.3 2312143 1551125 3319029.1 3948070.5 1604748 2052151 1203885.5 1084566.6 1494869.2 1727428.3 1054918 2134288.2 1885308.4 1167036.2 1716920.9 1427226.3 6945924.2 1597405.5 638455.7 2214435.3 1162197.6 3179020.2 2854808.3 2442683.4 1304573.6 2211414.2 1449422 678128.8 2150399.9 1710754.4 1687322.6 3234645.5 1431744.9 1285923.8 2371443 3755645.3 2973863.9 2787237 7488126.1 2387493.9 2855377.3 0 1591885.4 951522.9 3162619.5 402488.9 751783.4 1514797.2 1350666.4 1739356.4 2266958.1 1890630 692567.5 2336454.7 2089038.2 3174163.9 2781032.9 494988.1 1655972.7 1569239 1861021.4 2570059.2 2258713.3 3144334.5 330062.4 1447866.8 2055702.7 3925014.6 5253573.2 4773622.5 6676204.1 1893458 342133.3 2070748.3 1068838.6 2461866.2 2102193 1795942 3507743.8 1835992.5 1515932.4 1849281.2 2332197.4 1762126.7 3939981.3 2190559.2 1834626.2 1274584.7 2116783.9 2029180.1 1141685 448673.8 2330170.8 499680.4 2896100.1 1837899.1 1879998.9 3662991.3 2224588 3394976.5 3043640.8 2206237.7 4333812.4 3231635.9 2102052.1 3985964.6 3052309.4 4330054.7 1635357.3 3981896 1803527.5 4576529.8 1560402.8 1169958.3 814023.1 947602 2934096.7 1058013.9 114799.8 2907342 4602161.5 3298281.5 973255.8 96005 0 2442600.8 2800080.6 831876.6 2500034.3 2345781.8 1964346.2 1585906.1 374098.5 579766.7 941352.3 1539224.9 1179989.9 320.229_69.6 C20780 Ginsenoside F1 M+2H Unique NA 320.229 69.6 4 320.2582_19.6 0 0 0 0 0 0 0 0 0 0 4711663.4 0 0 0 0 0 0 0 9784641.1 0 0 0 0 9581513.2 0 0 0 3015967 0 6644174.6 0 0 11926629.4 0 0 8064387.2 10042320.4 0 0 0 0 0 0 0 0 0 0 0 0 0 39214084 27244688.4 0 0 0 0 0 0 0 0 0 3726207.7 0 0 0 0 0 0 0 0 3141929.5 0 0 0 0 0 0 0 0 0 2808739 0 0 0 0 0 0 0 0 0 0 3990358.4 0 0 0 0 0 0 0 30605372.2 48590367 0 0 0 0 0 0 0 0 0 0 0 0 0 6776589.7 0 6120249.2 7370787.6 1928090.8 0 0 9513094.5 0 0 0 0 0 0 6040058.9 0 0 3814216.5 0 0 0 3863588.7 0 0 0 0 0 0 1856810.3 0 0 0 2965723.7 0 27854009.9 38584448.3 0 3567429.9 0 8153721.3 0 0 0 0 0 0 0 0 9412554.1 0 12396857.4 0 0 0 8905985.4 0 0 0 0 1840960.8 0 24699590.6 12489907.2 0 0 0 2000724.6 0 0 0 0 0 0 8344194.2 0 0 0 0 0 0 0 0 1381454.6 0 33673193.3 40354177.6 12495933.7 0 0 0 0 1459740.2 1494238.5 0 1465992.4 5719973.2 0 0 0 0 0 0 0 0 0 0 0 0 9682843.3 0 0 3294728 10697951.5 0 0 0 0 0 1495888.8 0 1426694.4 1496327.6 0 1514143.9 8213330.5 1486524.3 1409632.4 0 0 7075514 0 36710353.5 0 320.2582_19.6 C06121;C10136;C11124 3-Ketosphingosine;Cassine;Spiroxamine;KWG4168 M+Na;M+Na;M+Na Multiple NA;NA;NA 320.2582 19.6 2;2;2 320.7158_57.8 3709698.4 56466233 23732937.7 25031485.8 5447453.4 3415589.6 3550950.7 2864713.2 3512058.8 3210927.5 4350441.3 2665259.1 0 2775246.1 3472499.8 2318632.1 3913659.9 4731317.8 3689224.8 4101393.5 3053227.5 3920231.9 3884082 6760802.6 3911293.8 23979298.4 31610864.2 2016852.6 4136789.6 3859273.4 5388796.7 6288519.1 2817099.7 0 19123696.5 3103485.2 2984234.9 5283842.8 7870289.1 4032979.5 2731161.2 2846968.6 3113620.4 3179107.8 5077796.6 6555783.3 4042784.3 4370379.5 20127154.5 27451172.8 53194203.3 43576090.3 29351896.8 24525175.5 2768898.5 3548946.4 1046967.4 1821112.8 3980020.6 5315829.1 6841638.7 10145470.9 6263279.4 2102631.3 8000856.5 12146730.9 3562306 5141851.4 7289358.2 8154897.2 4855159.5 2651269.7 3214653.3 5234317.7 20071753.1 25271371 1640021.2 6777123.7 3364788.4 4492809.3 3893841.6 8338873 17398338.5 3010162.6 3482378.2 2877406.2 1807526.6 3172478 4798297.1 0 7784521.9 1758706.8 4536233.7 3564522.9 1791558.5 3106336.6 2227933.4 16814249.9 25333317.9 66656465.1 43037636.2 22618982.5 27783630.6 5597772.6 3339771.5 2891631.7 6773460 2342438.7 4296182.1 19144871.7 8116083.5 5739711.8 5583983.2 6746252.5 7803425 4280742.5 4267399.4 3227723.4 3421449.6 2155681.2 3473326.9 5444504.9 3777895.2 13597823.8 5791673.9 1977835.5 8245866.5 4557431.2 3177406.8 3583775.7 3316702.9 1930488.6 8755617.3 5233963.6 2422372.8 2391081.6 3804080.6 46236 2084446.8 4376438.5 3146752.1 3267029.5 4482908.1 2199546.7 6483420.1 11689437.2 37156882.2 37738567.6 60624366 35853466.2 23921940.7 40777836.9 2136901.2 4356179.9 5039419.7 4600853.4 3257539.9 2569889 3193117.3 4982022.3 4448276.4 4690081.3 3692500.7 3279201.1 5682099.2 12898919.4 2726243.5 2991108.3 4244444.6 5091386.3 3981058.2 5014830.7 3995900.5 28599205.3 37623595.5 3897051.2 5895461.7 5130711.3 5796277.6 6112816.1 4888947.5 3650813.6 2410816.4 4843817.2 2357077.9 2492264.8 5069650.3 1920509.8 5191820 3353114.6 1907139.7 3227310.2 2249929.5 2281005.8 3110497 2784258.3 38435303.3 19400769.1 56369293 49524837 32098963.6 26095045 3249819.3 3784669.9 4053858 5297356.8 7167499.8 6135451.7 3642264.1 3378183 4391242.7 4942101.9 3911374.2 5473386.5 4667164.7 4530470.5 4728277.5 3638480.8 2517740.7 4598589.6 3810218.4 5943988.6 20732505.3 29031147.5 4500436.8 4719478 5678964.6 5540026.1 10019676.7 4568405.2 3328234.5 6704187.6 2449165.4 2089100.9 318304 1445925.2 1406503 4830856.8 2590295.8 3007875.7 3366782.3 4918741.6 1830188.5 29588378.9 23405441.6 58510225.9 2730930 320.7158_57.8 - - - - - 320.7158 57.8 4 320.7694_54.9 12902414.8 5859900.7 9001482.9 8541449.5 15215633.9 18021546.5 18881487.1 16334840.9 14601193.3 14616455.5 20123880.5 16905272.7 16394860.9 16802368.4 17525439.9 16618173.8 15032351 16691640.6 19157890.9 18298031 18515643.3 17867095.1 15689714.8 16836354.2 18460616.2 9712571.4 8718226.3 12415953.5 21601113.4 20910957.6 15830620.7 17676064.5 16932370.6 15434819.2 25346950.5 14645127.2 15693318.5 15138825.2 17709295.5 15708351.2 18848777.2 16688504.6 18128730.3 15947795.6 15768262.5 20753105.1 16891448.9 13653851 8414513.9 9294888.5 5842962.6 0 9416384.1 10817514.8 15566535.3 16036356.2 16979041 17495616.9 18171306.2 19253790.7 18507389.3 21042269.8 16250177.4 15735849.8 15531631.6 19484708.9 19623692.5 18486489.5 19751566.6 22867737.7 17686200.4 13648776.7 13589754.6 19489876.7 9298198.3 10392415.3 16406740.2 20425697.5 17009345.5 17442711.2 16693470.2 19900312.2 28974949.3 14078939.4 15538676.7 15010264.2 14819205.6 16551150.6 18536073.8 11119319 22064586.8 13147390.8 10690833.9 15108337.9 13793398.6 14123737.6 12204777.6 8233152.5 8585018.7 0 9169968.5 10406711.1 0 15818501.1 16860761.5 15842968.4 19460599 13687061.3 17489175.9 16986811.6 21488284.8 16994701 17766965.9 15142908.2 19169572.1 14599605 13894176.5 15476787.7 15794712.7 15194052.5 15652723 19191404.4 16180878.7 10087604 17720116.5 15864615 38159988.7 15184434.1 14268500.9 16860274.7 13883925.5 13155729.1 16995003.5 16146832.5 14838889.6 15821956.7 15277256.7 0 15526831.6 16611177.6 16581636.3 16346398.9 15679866.8 13897440.3 16217978.5 22138612.7 13035696.3 12148131.8 10833862 6281775.3 7589691.3 0 15118756.6 14143390.9 26254086.9 16493706.2 14460115.3 15001002.6 11984412.4 20113865.7 13402208.9 16685554.2 16098586.8 14602822.4 17674110 31916866.9 16107909.2 15762033.2 17111007.6 16698813.1 16341587.2 17546963.5 17442468.4 10891068.5 7284985.2 16862674.4 18534478.7 17013642.2 16866692.6 18503412.4 18995504.9 16118439 13364314.3 16223189.8 14139639.6 14070390 16299514.3 12028259.2 15069944.9 14142705.9 13459783.7 15771996.6 14043567.3 15170193.4 16653219.2 17785617.5 13746547.1 13452459.7 0 8874063.5 6416493.6 7751121.8 16394818.9 18611882.8 20691829.5 19933961.9 20304608.6 21259930.9 17865212.6 16848256.4 16161909 18392132 13875507.1 20894872.8 19398122.7 16355943.2 17003005.8 16193212.2 15090197.9 17313441.1 16768959.1 21358878.6 9480895.8 9759311.7 19190218.6 19105906.6 20056342.8 19271436.7 14377386.2 15738463.7 17203805.3 10718023 14518537.6 13536636.7 0 13616444.7 13734311 19460404 14131855.7 17008485.1 16358844.3 16954892.4 14173064.9 7230117.9 7688359.2 0 14161735.4 320.7694_54.9 - - - - - 320.7694 54.9 4 320.8775_59.1 0 12693081 4610238.1 4254606.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4292420 4620044.9 1071249.3 0 0 0 0 2048325.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4419326.8 5034526.9 11399696.6 10869217.8 4079649.9 3963141.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4111916.1 4300028.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 845322.4 0 0 0 658998.1 5078066 4971695.7 11300612 11191642.3 4764492.6 4645618.7 0 0 0 0 0 0 0 0 0 0 1323172.4 0 0 0 0 0 0 0 839604.2 0 5077581.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3390498.8 3310031.9 10756468 11222962.2 3908857.9 7540661.8 0 0 0 0 0 1250699.2 2423479.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4894170.5 7442299.2 0 0 0 0 0 0 0 0 0 1483853.3 2024198 0 2185157.1 0 0 1313960.5 0 2175322.4 1485511.1 0 0 3986319.5 3681634.5 13078229.4 11497049.2 5019787.7 4850219.2 0 0 0 0 0 0 0 0 0 0 0 7837689 0 0 0 0 0 2951020.8 0 0 4932518.7 4940239.7 0 0 0 0 0 0 0 2804394 0 0 0 0 353215.9 0 0 0 0 0 0 5563790.5 5197578.5 11942513.9 0 320.8775_59.1 - - - - - 320.8775 59.1 4 320.967_61.1 27178204.7 4601743.3 18267644.3 18499086.3 43174752.2 70561393.2 77521562.2 55655385.2 62327289.9 43651828.7 78510677.8 63109185 49962035.4 67048108.3 67427970.8 65933492.5 62823922.6 57067466.1 57834922.5 50004632.3 46564990.3 74682128.4 79378025.2 81633627.2 60405543.9 18638976.1 18669955.5 47229176.8 61040215.6 83189977.8 52356916.3 70648606.8 51740117.5 62259164 65935580.7 60889267.6 54587889.2 54712308.6 61597739.7 43218133.3 41868373.8 65307573.7 52795037.7 37556228 34879354.6 55146022.7 28063009.2 27933385.4 19431352.8 15388528.1 628631.3 6059446 22029287.3 19272654.7 49768489.5 59594562.5 50635927.2 43195868.8 93623004.2 65650847.5 62484118.9 85546533.3 66204428.1 66312744 84889695.6 62413222.7 60030160.4 67773341 59298200.5 52227811.1 55962053.5 42575614.4 41740132.5 49092572.1 19363323.8 18130256.8 57666475.5 60921970.9 45852202.5 52449191.6 47250648.3 70918890.4 53675812.5 52852260.2 68759309.5 48316173.7 39146977.9 58663264.4 44560781.6 48046495.6 79832144.5 43748625.4 26119141.6 82131103 50204937 52463344.2 36110322.3 15322522.7 14354441 2822180.6 0 13490620.3 15033246.1 98458872.8 49800646.2 58864346.2 52070182.1 31628917.8 71231705.5 61012260.7 74761675.7 66389612.2 54338867.8 51352608.6 61806165.6 40461432.8 54829980.9 66121681.6 53793140.6 44800435.2 65826734.4 64612780.5 56619682.5 14991591.9 45753914.2 39284558.1 52273281.7 56985526.3 61855998.3 57676045.1 60518965.6 39271730.1 43740696.2 48058631.1 38653750.4 68743906.7 66479899.2 0 61119368.6 45845274.4 58797587.9 39175201 47373961.1 46209021.9 48792252.4 91933957.6 19893117 23119468.3 1877607 3560981.5 27285334.8 8692200.4 68888552.4 62462987.4 62539828.8 103992667.9 51350658.7 58440857.5 28505636.7 60587463.3 50440142.6 45236776.8 59432049.9 48026420.2 75008485.6 60990813.2 42909406.4 39491053.5 80190369 82895434.4 56904899.6 62261613.3 65024266.2 22089716.8 10102290.5 63809104 44326974.7 67321598.1 48153464.9 54508571.2 53788018.4 43775263.5 58516342.5 43294533.3 45011253.2 42633818.8 69164675.6 41496224.2 57489361.3 42253878.5 39330098.2 49310530.7 28559855.7 36983757.6 59574854 62442373.5 23792019.4 23331711.5 3103043 8658094.7 17820277 17965464.5 49396724.6 111160899.9 66469033.7 66215647.5 80006447.3 68620247 61891566.7 51733205 47869260 71146164.4 47926838 58702333.6 46499131.3 75956252.3 51409652.5 59436572 37370771.8 56848691.4 48923306.5 57382666.6 19115655.2 16948669.3 50991151.2 47932382.5 81609303.6 62143459.9 55183003.6 47049572.1 46822146.9 23153246.9 50329033.8 47091616.7 0 39555620.2 42749793.6 59430871.8 49606164.9 48224058 58171110.1 68983250.5 47843653 15092047.6 16683105.4 8005788.8 44269889.6 320.967_61.1 - - - - - 320.967 61.1 4 320.9775_55.4 3066614.6 0 0 0 2236727.3 0 0 0 0 0 0 0 1103925.5 0 0 0 0 0 0 1622485.6 0 0 0 0 0 0 0 0 1295726.8 0 93765.5 0 0 0 0 0 0 0 0 1742296.9 1171287.1 0 0 1428916.7 1403612.7 2226078.7 1783515.4 1567220.3 0 0 1370711.5 0 0 0 742290.8 621154.9 2549813.3 3175698.4 0 0 0 2099187.5 2681861.5 0 2331808.1 2365910.7 1027699.8 0 806774.2 1377875.4 0 762111.4 398968.1 1649056.7 0 0 769162.7 997689.1 0 0 0 0 2728340.8 1263111.1 998511.5 860978.8 0 1068914.5 1825578.1 0 0 1026225.4 3691498.6 1431105.9 0 0 922882.5 0 0 0 822405.3 0 0 0 0 1562936.3 879965.4 1184658 1124989 0 0 1323392 0 0 0 1006242.3 0 0 0 884535.4 0 0 0 0 0 1239558.7 4040417.1 0 0 0 0 0 1321411.6 0 1018415.3 0 1558095.2 3473726.5 1161087.8 1971641.2 1042624.4 727297.8 0 1666890 0 0 1083414.3 0 4932859.6 5798725.2 0 0 0 0 1319550.6 0 1184496.2 1334128.1 0 0 0 0 0 1555616.8 0 0 0 0 0 1455847.6 0 0 0 0 0 0 0 0 0 1435131.7 0 0 0 1218598.2 0 2394477 0 0 0 0 0 1365042.3 1164313.6 0 2982849.3 0 0 1778910.6 995425.4 3805437.2 0 821790.1 0 0 0 0 0 0 0 0 2975387.8 1486631.1 0 1617635.3 0 1123781.1 1527021.9 1105369 901236.2 0 1405835.6 1305677.6 0 0 1258937.4 0 0 1686949.8 0 0 894132.1 859979.7 0 0 0 1296558.4 1288204.2 0 0 0 0 0 0 813185.5 0 0 0 320.9775_55.4 C18300;C18378;C19165 24-Dichlorotoluene;Menadione sodium bisulfite;Benzal chloride 2M+H;M+2Na-H;2M+H Multiple NA;NA;NA 320.9775 55.4 4;4;4 320.9886_51.5 12018362.9 1285869.7 13998511.5 18948214.7 2910761.3 5371535.7 10713366 8649379.2 7871989.8 9412810.7 7965062.5 13520658.8 6799566.5 9302597.8 8908659.3 9124819.2 4778618.7 5499903 14313060.6 3177322.6 11544314.2 3985880 6828557 4795282.2 7239272.3 1522465.9 0 8979559.5 3853562.8 29853143.9 4250615.2 9267760.8 12748111.2 5815504.9 3562918.4 0 12464947.1 9509883 8065791.6 2660756.9 5069968.3 9310887.8 3607822.7 5742645.2 4592938.7 4555347.8 5345089.6 3616978.4 0 0 4034221.1 0 0 0 10629225.4 10236891.1 4985191.2 2741974.5 16038614.7 14113320.4 7066458.9 6731141.1 2244165.1 9478748.3 6840813.9 3580858 13831985.3 10063044.3 9353533.9 8846340.2 15384600.7 2719799.4 1277784.9 8417403.1 2203764.6 0 4345999.1 2563508.2 10652665.3 10831357.3 6877348.6 5605387.4 1689988.8 3419955.1 2101997.5 3500373.1 14552212.2 3326973 1800267 6241287.1 9051002.9 10186947.1 7057165.9 1689834.1 15986928 9290213.9 10771854.2 0 8271998.7 4375234.2 2733521.4 4741179.6 1203072.8 0 11829643.7 5100758.6 5746870.6 4258860.3 2337753.4 12772008.5 14073374.7 5214682.1 8494562.2 15550529.1 4837171.9 2710785 7608212.4 2140255.3 10267725.2 4994108.6 12488581.6 7119373.6 8080945 0 11812886.8 2124382.5 0 10494052.3 25188943.7 17386591.8 12992113.6 16614557.2 5774966.2 10059274.7 3431314.1 5629182.8 6962630.3 0 7435540.6 2254385.7 9848251.2 7857378.5 8821524 6080287 3992687.9 4853030.1 2104102.9 0 0 0 5264177.4 0 8261328.2 8296469 6780665.3 29294395.4 2569529 6202148.2 11045066.5 4615880.6 4008752 3819000.9 4047356.4 5009359.9 6635591.5 4875524 9812078 9994603.4 0 3537703.9 10400750.7 11564489.6 13179415.3 3102430.6 7066088.2 23030382.3 11767662.6 5498716.2 6364960.6 6717705.5 7703076.1 4755613.5 9244174.8 9378604.8 8180362.5 7521434.9 11346706.6 12334218.1 8445138.6 3831428 8545916.6 2058410.4 3507047.4 7108086.1 3153437.7 11318658.5 2511871.8 3875261.5 2347490.2 1753402.8 1191544.8 1117994.6 5637839.5 15608515.3 13562660.2 4424393.3 12429042.1 16656636.6 8224699.2 0 11386336 9911397 7672252.5 2590211 7712635.6 4083108.1 6485513.9 4251383.1 4855268.8 12862405.6 2602066.3 2866900.7 8521299.8 5474573.9 3734047.1 6427039.3 23828052.1 11483493.5 10457807.9 8378964.1 6108072.8 2373325.7 2270514.5 9738864.6 0 3991824.1 5955870.7 4178231.2 8473420 7488432.6 6856961.3 16447496.4 9420138.7 3009623.3 5100707 1607310.2 10688294.7 320.9886_51.5 C07643;C07645;C16553;C16556 4-Hydroxycyclophosphamide;Aldophosphamide;4-Hydroxyifosfamide;Aldoifosfamide M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=RANONBLIHMVXAJ-UHFFFAOYSA-N;InChIKey=QMGUSPDJTPDFSF-UHFFFAOYNA-N;InChIKey=JHUJMHKRHQPBRG-UHFFFAOYSA-N;InChIKey=IPTJZZUYNOWWHM-UHFFFAOYSA-N 320.9886 51.5 4;4;4;4 320.9987_66.1 0 0 0 0 715905.4 1019727.8 4490100.5 1073145.6 0 0 0 0 816804.9 0 2145719 0 812764.1 2184524 8620337.7 1101063.7 0 5005786 983262.1 0 983854.4 0 0 0 2032991.6 0 1705151.5 1701339.7 0 0 0 0 0 2611027.6 2796312 852715.8 892411.1 0 838286.9 2648930.4 1023463.5 2027629.2 1132619.2 1665173.9 0 0 1589607.4 0 0 0 429373 2530367.8 1795399.2 1214153.5 0 0 2714366.9 291721.4 639719.9 0 892899.7 891835.6 4196537.9 0 800209.5 3417631.3 495997 874485.2 2465057.4 2855699.7 3455296.7 0 656980.2 1058698 6588560.4 4865795.8 3160537.7 928274.7 1356417.5 1111567.1 641045.6 1538055.3 0 728091.4 908199.4 2120652 2766882.1 2475601.7 1796804.9 2397673.8 0 3978313.9 362280.2 0 0 0 1784422.6 0 0 0 4252565.2 1153024.4 2115771.8 1237991.4 1009204.2 0 0 891321.5 1154925.3 0 0 1183325.1 0 0 0 2338518 877067.8 0 2487796.6 0 5696791.3 933105.5 989749.7 0 0 0 0 0 1081644.8 0 857583.1 722192.7 918300 7887765.4 1198848.5 883058.2 2423935.5 3158478.5 833756.1 814184.4 2966198 2928985.7 785873.9 0 760146.9 0 388498.7 0 3313499.9 317457.8 645190.6 0 3630611.7 903635.5 0 803059.5 2894958.7 1695459.7 0 2354432.8 7839210.1 2940070.5 0 0 0 2362771.4 881306.9 0 0 1241559.8 0 0 0 4467016.8 3504237.5 1347523 3055953.5 687431.4 0 690364.4 736539.6 747394.5 0 2395395.4 2813547.3 1714857.1 2428598.4 632400.9 759781.3 802873.5 1049773.1 0 0 1139730.4 769095.4 0 814975.7 1256832.1 2338466.5 0 4315458 1907920.5 0 0 3430555.5 0 1532499.4 1485008.1 1345536.1 1333246.6 1140359.3 2113081.6 2182463.4 1398455.5 2130941.5 10684538 1213145.1 1387359.6 0 0 1379428.5 0 0 1102814.3 0 2508132 3265475 1316509.4 1408607.2 1019063 471443 2014934.2 1104238.6 1128572 0 1807659.6 1358933.6 0 1534041.7 1129356.9 960371.3 1244393.2 0 320.9987_66.1 C00345;C04234;C04485;C15627 6-Phospho-D-gluconate;2-Carboxy-D-arabinitol 1-phosphate;2-Carboxyarabinitol 1-phosphate;5-(4-Acetoxybut-1-ynyl)-22-bithiophene;GW 9662;2-Chloro-5-nitrobenzanilide M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=BIRSGZKFKXLSJQ-SQOUGZDYSA-N;NA;InChIKey=KHPAKGUGOFYJNA-UHFFFAOYSA-N;NA 320.9987 66.1 4;4;4;4 321.0056_57.2 14285448.9 0 0 22457953.9 0 0 0 0 0 0 0 10529604.2 0 0 0 0 0 0 0 0 0 0 0 0 4379375.3 0 0 12075041.2 0 0 0 0 0 49246937 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13128762 0 0 0 6557758.7 0 0 0 41958277.4 0 0 0 13146254.6 0 0 0 40915025.5 1646866.6 0 0 0 0 0 0 0 0 0 8092330 0 0 0 0 0 0 0 1881867.1 0 0 0 0 0 0 0 2108542.8 0 0 0 17429403 0 0 0 0 0 0 0 0 0 1610396.5 39785756.5 12864828.2 3183362.9 1990224.8 11813337.1 0 1513251.3 0 2065932.2 0 3229070.5 7670351.6 0 0 0 0 0 0 38171353.2 0 31091417.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27808922.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10421480.9 0 0 0 0 0 0 0 0 0 0 0 0 5460195.3 0 14705518.9 0 0 0 0 0 0 0 0 16157346.7 0 0 0 0 0 0 0 40521058.8 0 0 0 11336563.4 0 45825971.2 0 0 3133446.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10533901.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.0056_57.2 C19020 Azothoate M+H-2H2O Unique NA 321.0056 57.2 4 321.0066_203.6 3320403 0 0 0 7269209.3 3016926.4 2196772.8 0 3234994.7 3522959.9 0 3534172.4 6059123.9 3430003.5 3384117.8 2311470.3 2484480.7 1348562.3 0 4685425.8 3194452.7 3240986.8 5536826.2 1493045.4 6369638.1 0 1488336.3 2025998.1 6392342.3 1450167.8 3819708.1 5486445.6 0 1720926.6 2017547.4 0 0 3466071 2911501 4542176 5482743.9 2883303.8 4152105.6 6671755.2 9500274.2 6045049.8 11887626.1 6552394.4 1445612.3 0 4912216.8 3241026.7 2196955.6 2250346.3 5944590.2 6630686.4 6271825 5677670.3 8079241.3 4984715.3 1535258.9 286665.1 8360104.6 5480407.5 7661645.8 4055357.8 7165625.4 4841744.5 4826123.3 5673058.5 1148292.6 5440531.6 6558230.5 7184697.5 2845394.2 2194341.3 3914311.9 9214824.2 6577671.4 2223923 708972.3 3521514.6 5965201.6 4913201.6 4702195.1 4707834.7 6639061.5 7018299.9 6350625.5 0 2336715.8 1283708.5 5170526.8 4387466 3376832.8 3789136 4603075.6 1755687 1709812.9 2732960.6 4331742 1910695.9 2239328.4 0 6858657.2 5245722.1 9995338 8041117.8 7409494.1 6906597 5422118 2976653 4320955.7 6043276.5 3117033.3 8047839.5 1924430.4 1722344.3 1671666.8 2146412.2 5126980.3 2005076.2 1734107.2 0 137772.1 3183944.5 5582952.4 4865820.1 1738919.9 4534030.5 1789993.7 1440653.1 2906102.6 3397213.7 3827410.1 0 5343562.4 0 5395437.6 5621602.7 1568163.3 5274720.8 2062458.1 6434133 2390270.6 1135259.1 3829327.1 3573470.3 6304376.8 2711607.5 2736525.5 0 2322051.4 907690.9 4291858.6 364659 1152063.4 4154132.8 2043200.1 7813873.1 3474904.9 4871393.8 1358617.7 2811479.6 0 3022686.8 1793158.1 5182929.8 0 5915549.7 3541574.7 5553768.4 3636960.5 2250147.6 1061030.4 0 1685137.7 2612930.5 4715017.1 8956712.1 2123412.7 4344173.4 4216257.4 6509925.8 7109795.8 7050916.2 2449102.9 3748973.1 9552221.7 6271685.7 4958078 9139252.3 5382741.9 6417794.5 5095214.3 6717121 2590349.1 2326182.5 3916260.8 2493539 1768074.8 1951873.4 6466612.9 3339053.2 2783527.8 9281103.6 5853737.3 7158174.7 5018350.9 0 7216366.2 7383340.7 4996987.9 6660137.9 3269440.3 9529805.9 5148140.3 5150499.9 4568899.5 4174764.9 6788906.4 8843412.9 2180458.1 2244515.2 7673406 5429028.4 1490293.5 2846287.8 4305307.2 1958159.9 2214817.3 6269490.6 2709783.6 4621681.9 0 5737890.3 3114273.5 4404380.4 1485850.1 3096173 3936100.7 2560222 3505001.7 896934.9 725003.2 1886783.4 1820715.4 321.0066_203.6 - - - - - 321.0066 203.6 4 321.0434_69.5 771673.1 4707456 0 0 0 799637.6 787469.5 0 0 0 0 0 0 0 893377.2 0 708374.1 0 0 792833.1 0 799319.3 1350949.4 0 723781.6 3434210.1 2966794.6 1823686.2 815562.3 0 832931.1 918237.6 0 0 613863 0 0 0 0 0 0 0 950970.4 0 0 783128.5 678028.3 900221.8 0 0 2418103.2 3861921.5 0 3554597 2771115.1 0 488091.8 336420.9 0 2030944.6 861611.9 0 383913.8 0 1855099.3 696350.9 834862.6 0 0 333061.9 0 424680.9 324265.5 425966.3 2498953 0 0 2185874.1 0 1298795.8 0 0 0 0 937895.8 0 0 0 324954 0 0 0 1138034.6 2583898.6 0 0 0 671212.5 2092052.7 2851620.9 2431501.1 1475209.7 1492279 0 0 2035399.6 0 0 0 0 0 0 0 0 0 0 0 0 0 130112.6 0 0 0 0 0 0 0 0 0 0 0 0 1757619.3 0 0 0 0 0 1139445.7 0 0 0 162891.1 0 0 0 1127792.8 2365633.7 3823750.8 3664107.3 1180230.5 0 0 0 0 0 1802665.8 0 0 0 0 0 0 0 0 0 0 722451.1 0 329125.6 0 0 0 992769.4 0 0 0 0 0 0 3923752.5 0 490028 0 0 1094770.3 0 0 0 0 0 0 0 0 0 0 881871.1 1141006.4 1879245.2 2043403.3 1689250.6 1183497.5 0 0 0 0 0 0 0 0 0 0 1179305.8 2778349.2 0 0 0 0 0 0 963591.5 0 1856890.5 0 0 17669.7 0 0 2624743.5 0 0 40997.9 0 0 0 0 0 0 0 0 0 0 0 1661147.9 1376556.9 2704144.5 0 321.0434_69.5 C01783;C07653;C11030;C13703;C14206;C18757;C18921 Arylmercury;Flutamide;Quinalphos;IAA-94;Indanyloxyacetic acid;M1;2-(((35-Dichlorophenyl)carbamoyl)oxy)-2-methyl-3-butenoic acid;Phoxim;Myclozolin M+ACN+H;M+2Na-H;M+Na;M+H-2H2O;M+NH4;M+Na;M+NH4 Multiple NA;InChIKey=MKXKFYHWDHIYRV-UHFFFAOYSA-N;NA;NA;NA;NA;NA 321.0434 69.5 4;4;4;4;4;4;4 321.1307_31.2 0 0 0 0 2268567 0 1351494.4 3488779 952179 0 0 980759.7 555259 1883323.7 996461.9 1710904.2 0 2803420.2 0 2903566.9 1210394.2 1702458.3 3059697 0 6680254.1 0 0 1639193.2 0 7254822.5 546481.5 3515151.8 0 2648780.3 0 0 1893798.1 1262674.7 1302339.9 1094154.2 0 0 0 1237128.6 0 0 1558126.5 0 0 0 0 0 0 0 1473904.5 886189.9 1441802.8 2967807.8 0 1801634.7 2793135.7 2165450.5 5508931.2 758403 2987110 8016472.8 0 3784212.4 1354168.2 4535654.6 0 955696.4 872459.1 2189111 0 0 2512469 1830484.4 2849076.6 1036815.9 2192585.5 2030390.2 0 804189.5 0 731004.4 903328.9 2678452.2 2568409.9 1367861.3 2658502.8 677903.7 1179965.4 5085895.7 0 2006761.5 668857.9 0 0 608474.7 0 0 0 1567737.4 0 2243986.2 0 557135.7 9890153.2 1447818.8 1337795.9 854141.3 0 2466588.7 0 970535.3 0 0 821660.7 723757.1 0 0 2745179.9 0 1428675.9 0 0 1935874.6 0 591720 1019212.7 0 0 0 849917.2 1434099.9 870194.8 5061056.6 1678091.8 9622954.4 5731176.5 0 1190467.7 883866.7 5562548 0 0 0 0 6873507.6 0 0 0 866580.9 0 1582832.9 642846.5 13010644.3 9526604.6 1528811.3 486338.8 5169738.2 1463999.5 790157.4 769526.6 0 1606615.1 1455051.2 552505.2 2221604.9 1926696.9 1225649.6 1261308 0 0 780165.8 1800728.5 3205544.2 1472994.8 2873042.3 1854684.8 1458966.2 2353858.2 1376008.6 2819712.6 1682163.5 1942634.8 1062244.6 3542064.9 766531.7 4738615 2688930.6 173861.8 1213125.6 1500377.9 2131384.3 0 0 0 0 0 0 0 0 2029174.6 0 0 1777606.8 2047654.9 0 1451347.7 0 0 2138021.9 0 1432364.4 0 1269873.8 1482404.7 1242731.3 12149635.5 1219568.4 0 0 1481301.7 1236472.9 0 0 1663178 0 1531938 0 1379605.3 1345933 0 1471882.5 0 1748162.3 0 0 1405748.1 0 8930376.3 0 0 0 0 321.1307_31.2 C06079;C09298;C09373;C15500;C15502;C20380 PR-toxin;PR Toxin;Arctolide;Conchosin B;Mugineic acid;3-Epihydroxy-2-deoxymugineic acid;Mycophenolate M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA 321.1307 31.2 3;3;3;3;3;3 321.1397_65.3 12022274 21392092.5 18958593.2 30208998.9 5312616.6 13988382.1 14087478.2 19247616.8 19272409.9 18086979.3 13348774 22963794.2 12621114.3 17637259 9944222.8 13660996.2 9370162.6 10785350.1 15731345.6 12185509.4 21396037.2 13809568.6 4760014.4 15339176.8 13085503 20365235.4 18101126.6 10356727.6 21158328.1 19831965.7 15026824.5 16886115.7 10650811.3 10222955.9 12064077.7 9232323.3 11577254.8 18602954.4 23914095.2 26536941.2 17816856.5 19872941.1 11432815 20927773.7 12580494.4 23646011.7 13818102.6 13883673.3 30370610.6 7023252 8977927.7 12504255 18364397.8 27416846.8 16811747.4 11158918.8 21122167 17059836 5908722.2 10187599.8 14285702.6 14101176.8 12769268.4 11794694.5 11695156.3 17010355.1 10341937.5 10895254.6 11803111.6 16036511.9 25477268.3 12317808.8 18248330.4 9335306.1 31413026.5 30909644.3 15865158.4 12241377.6 19684080.5 16251046.1 23627266.6 13571301.4 21877816.8 11994978.4 18113573.7 14036068.2 12056598.1 12703386.3 20412540.5 15952803.4 7472286.4 25329905 7515412.1 7914579.1 10729477.2 16290915.7 12382130.9 16361989 14692944.6 25506479.7 16902570.1 13401069.8 12783979.7 9155254.9 13211390.1 18273209.9 14545246 24384306.7 8559945.3 15803838.4 16759154.6 11299483.7 25717589 14433784.4 10685938 9880110.1 10288705.9 20597106 17909744.1 15773174.8 17368827.6 19169762.7 11752773.6 8847405.8 13021995.4 17754124.5 16072567.1 16713574.7 7036850.3 18911362.7 14326971 22612962.1 22067715.2 18542115 23749355.8 11766951.3 18688907.9 0 13582257 21592765.9 20831794.8 32758919.5 11889210.2 18661698.7 38026856.3 15270375 16057762.1 23490936.3 11926153.2 15452413.4 15433535.3 9218672.2 8209157.9 12991816.8 11029458.3 7621767.2 9870319.8 16113012.7 13220524.3 15099710.5 13576330.5 13946878.9 10068596.2 11448127.2 19720652.5 30307499.3 15954598.7 12097982 19596617.9 7505973.2 12784256.9 13673155.7 13219278.9 10719447.7 3832972.4 10859095.2 16848955.5 19482310.2 18984610.6 29653912.8 20142902.9 17960271.8 18039879.9 14816453.4 15915672.8 25313470.8 16912251.5 13593597.8 20102992.4 19253960.9 25507227.7 20840610.8 15059815.7 21864020.8 33310464.6 20980238.6 11212195.2 8472456.4 10524069.1 10561962.9 8169360.1 10458679 21001409.2 15387371.2 26341703.3 26702508.1 15147557 23215384.3 14052564.3 12246526.9 28653855 11393211.7 20085831.5 21724743.3 28149681.8 16869691.6 20289657.8 16741399.1 9161961.3 20457852 21285126.8 18133617.9 9048377.1 9316867.5 20322391.2 26696413.2 20695239.1 25224553.8 16713628.1 18402494.3 21487846.7 10558937.9 14621089.2 8378291.6 0 24385086.8 12520679.5 18039174.4 10046779 18178568 16404851.9 11965607.6 15163247.5 8872844.5 5679713.7 7988290.9 9838297 321.1397_65.3 C01795;C06163;C07172;C09553;C18659;C19219;C19220;C20026;C20122 Columbamine;(S)-cis-N-Methylstylopine;Trimeprazine;Methylpromazine;Alimemazine;Jatrorrhizine;Fenamiphos;Dibenzahacridine;Dibenzajacridine;11-Deoxytetrodotoxin;Dibenzchacridine;14-Azadibenzajanthracene;34:56-Dibenzacridine M+H-H2O;M+H-H2O;M+Na;M+H-H2O;M+NH4;M+ACN+H;M+ACN+H;M+NH4;M+ACN+H Multiple NA;NA;InChIKey=ZZHLYYDVIOPZBE-UHFFFAOYSA-N;NA;InChIKey=ZCJPOPBZHLUFHF-UHFFFAOYNA-N;NA;NA;NA;NA 321.1397 65.3 4;4;4;4;4;4;4;4;4 321.1876_74.8 6667205.6 0 9446528.9 17264921.4 7351003.6 9937910.6 11313577.4 12298944.2 6900004.6 8750821.5 4238084.9 9197713.4 3471660.8 13249567.1 4088754 3958363.2 6948978.9 4796210.2 5473351.4 6091773.3 5906307.7 13347719.3 6795925.7 9035941.5 7009608.1 16832165.6 14154710.8 5929230 26035893.3 15688075.4 6400374.7 13189405.7 4761653.7 6154763.1 8964174.4 8101915.1 5010454 10134803.9 9451467.3 0 0 4724342.5 7994718.5 5599974.5 7412816 20478389.8 7958947.9 6507760.9 0 3365795.4 3416119.6 4608023.9 14867860.1 16653627.5 12520397.8 3245620 9737321.3 6929457.9 5916962.7 6670712.9 10916106.6 6391812 6417674.6 7205879.1 12502829.9 10269214.3 10474076.4 8450757.4 12079384.2 8801154.8 425774.7 1989322.3 4799441.1 9814492.9 15803670.4 16270535 6545053 8417805.9 4193708.8 5886307.3 13655516 14569556.3 21595084.5 8201300.5 2633032.5 15309140.3 457909.9 7930232 15103528.3 9855642.3 4112083.8 0 0 6717536 6344028.8 8554978.1 8300284.9 7850199.8 5714466.1 11855185.1 0 0 11460510.4 7930377.6 9534215.3 13430287 7263600.4 8927994.8 5412999.7 17334478 15559875.1 5059050.4 13139143.3 5656254.2 2718495.6 1448978.1 750218.1 0 7544538.1 13705309.2 9836975.9 9228463.4 5943802.4 0 9759986.5 9197569.6 18116992.3 7667941.1 0 6256434 8499160.4 9451639 12867758.4 8163737.7 0 1394308.3 0 0 8331941.8 15014952.9 18165627.2 0 0 0 21614908.5 3244199 7778009.9 9426618.7 0 0 0 0 1758016.1 0 0 0 0 0 0 12322524.3 0 11253281 0 0 0 13418051.3 8425683 0 12433642.8 1571316.8 4956898.5 4729321.9 0 0 0 0 6321638 11938654.5 9504922.8 18345986.6 17233769 0 0 0 0 12268521.1 0 4256752.8 5639395.9 10617863.2 18157900.8 0 5615074.9 9491257.3 0 12904560.7 0 0 0 2068623.3 0 0 10404965 7725277.8 16837488.3 15938391.6 9051906.6 14736344.2 9181361 0 21617766.3 6983694.9 10945720.6 13406571.2 18450918.9 12012456.9 12898517.4 0 1862397.8 10848196.9 9176999.2 10343592.7 0 0 0 0 12516330.8 15596568.5 9643697.8 6846800.3 0 0 7702341.7 0 0 12196850.1 1479296.9 6715892.8 0 7199260.5 0 6441343.2 8477519.6 1815976.8 0 0 1639968.3 321.1876_74.8 C15165 12alpha-Fluoro-11beta17beta-dihydroxyandrosta-14-dien-3-one M+H Unique NA 321.1876 74.8 3 321.24_24.8 0 8922485.9 1370540.9 1373340.5 3006052.3 5029940 11839497.2 5740647.5 6816383.1 5013377 24730417.3 2559671.1 3543664.3 1586974 3388283.7 3777232.5 3165291 7279012.2 9704560.6 4637338.3 5256088.3 2044941.2 10055053.5 12939681.9 2894558.4 1413079.2 1355438.5 4822130.8 3334501.9 21522983.7 3964258.8 8800193.9 26039476.2 2769799.1 3304389.8 16572824.4 13493158.1 1792518.7 6819683.4 4740773.7 6929430.8 5291145.5 4692098.3 4893939.7 3824258.5 4988263.3 4106643.6 6086485.1 1388691.7 2844743.1 9964519.5 15058247 9986253 0 2655632.4 5425581 3412505.5 4092622.9 4812308.3 3273719.8 4153584.2 24454636.3 4271735.4 5061391.1 3729058.8 3766841 6376928.8 9547170.8 8432092.1 41050.7 21028208.3 0 3539601 8689744.8 0 0 2162955.7 1486451.8 0 2702450 6040494.2 4529840 4197570.1 4605310.3 3757092.1 5603856.5 9072747.2 5715854.3 2020017 7057028.4 3996790.5 8028537.9 1911795.7 6932239 2196500.2 4243366.7 4898228.6 0 12164088.7 17690566.6 10032681.9 0 0 3457507.7 4775629.5 1972542.1 3464688.7 1230941.6 8989170.7 3997871.8 2657287.1 6524923.9 3526057 9276135.7 18161212.5 666590.8 11953475.8 14853750.4 2194878.5 4221741.7 2540876.3 20806532.1 3221321.7 0 288803.4 7077414.3 1650506.8 888801.7 7843708.2 2382640.7 1262754.8 15178023.4 9489959.4 9181932.9 871213.3 10446646.5 887695.1 1859995.3 8811411 12444191.2 2871087 5954522 0 1458346.8 4483995.6 4355389.7 0 0 16919858.4 18630809.5 7401428.4 0 4978770.8 3120321.4 2661114.6 3496273.9 5755823.8 8096635.5 2696327.7 4649126.6 3131570.2 3525225.4 10285771.3 3881437.9 11902627.6 4695993.8 1221743.4 4089183.1 8346203.1 7227025.6 2510311.6 1396958.6 13604654.8 4761648 0 12259425.6 18413676.6 2351346.4 15466992.6 0 8976882.2 1316165.8 3026076.7 0 4043403.1 5827279.7 3384967.7 10793577.5 14950602.5 3011444.1 2433478.2 9024926.6 3067674.3 4988787.1 9149241 0 0 0 18253193 20738914.8 0 0 3520866.4 5921930.6 99917.1 2105745.2 8029421.9 3064795.9 1324034.3 12558120.3 2168377.6 5322240.1 6575627 6379633.3 3158093.7 3763006.2 6563388.8 0 6330775.8 4527384.3 3127998.1 5736685.6 0 0 8061027.7 4337758.2 16004079.1 7453739.6 2834895.5 5711747.9 1346056.5 6180738.6 4820746.4 5098963.2 1968849.9 4801940.2 758565.1 3554911.5 18675164.8 4405066.8 4939540.8 4305390.6 3647441 630959.8 0 21202266 0 321.24_24.8 C04742;C04805;C14748;C14749;C14768;C14769;C14770;C14771;C14776;C14777;C14778;C14779;C14780;C14822;C14824;C14961;C15035;C15041;C15138;C15349 (15S)-15-Hydroxy-5811-cis-13-trans-eicosatetraenoate;(15S)-15-Hydroxy-5811-cis-13-trans-icosatetraenoate;(5Z8Z11Z13E)-(15S)-15-Hydroxyicosa-581113-tetraenoic acid;15(S)-HETE;5(S)-HETE;5-Hydroxyeicosatetraenoate;5-HETE;(6E8Z11Z14Z)-(5S)-5-Hydroxyicosa-681114-tetraenoic acid;20-HETE;(5Z8Z11Z14Z)-20-Hydroxyicosa-581114-tetraenoic acid;20-Hydroxyeicosatetraenoic acid;20-Hydroxyicosatetraenoic acid;20-Hydroxy arachidonic acid;19(S)-HETE;(19S)-Hydroxyeicosatetraenoic acid;(19S)-Hydroxyicosatetraenoic acid;(19S)-Hydroxy arachidonic acid;56-EET;(8Z11Z14Z)-56-Epoxyeicosa-81114-trienoic acid;(8Z11Z14Z)-56-Epoxyicosa-81114-trienoic acid;89-EET;(5Z11Z14Z)-89-Epoxyeicosa-51114-trienoic acid;(5Z11Z14Z)-89-Epoxyicosa-51114-trienoic acid;1112-EET;(5Z8Z14Z)-1112-Epoxyeicosa-5814-trienoic acid;(5Z8Z14Z)-1112-Epoxyicosa-5814-trienoic acid;1415-EET;(5Z8Z11Z)-1415-Epoxyeicosa-5811-trienoic acid;(5Z8Z11Z)-1415-Epoxyicosa-5811-trienoic acid;8(S)-HETE;(5Z9E11Z14Z)-(8S)-8-Hydroxyeicosa-591114-tetraenoic acid;(5Z9E11Z14Z)-(8S)-8-Hydroxyicosa-591114-tetraenoic acid;12(S)-HETE;(5Z8Z10E14Z)-(12S)-12-Hydroxyeicosa-581014-tetraenoic acid;(5Z8Z10E14Z)-(12S)-12-Hydroxyicosa-581014-tetraenoic acid;16(R)-HETE;(5Z8Z11Z14Z)-(16R)-16-Hydroxyeicosa-581114-tetraenoic acid;(5Z8Z11Z14Z)-(16R)-16-Hydroxyicosa-581114-tetraenoic acid;9(S)-HETE;(5Z7E11Z14Z)-(9S)-9-Hydroxyeicosa-571114-tetraenoic acid;(5Z7E11Z14Z)-(9S)-9-Hydroxyicosa-571114-tetraenoic acid;11(R)-HETE;(5Z8Z12E14Z)-(11R)-Hydroxyeicosa-581214-tetraenoic acid;(5Z8Z12E14Z)-(11R)-Hydroxyicosa-581214-tetraenoic acid;12(R)-HETE;(5Z8Z10E14Z)-(12R)-12-Hydroxyeicosa-581014-tetraenoic acid;(5Z8Z10E14Z)-(12R)-12-Hydroxyicosa-581014-tetraenoic acid;8(R)-HETE;(5Z9E11Z14Z)-(8R)-8-Hydroxyeicosa-591114-tetraenoate;(5Z9E11Z14Z)-(8R)-8-Hydroxyicosa-591114-tetraenoate;(5Z9E11Z14Z)-(8R)-8-Hydroxyeicosa-591114-tetraenoic acid;(5Z9E11Z14Z)-(8R)-8-Hydroxyicosa-591114-tetraenoic acid;3beta-Hydroxy-16beta-(hydroxymethyl)-5alpha-androstan-17-one;17beta-Hydroxy-2alpha-(hydroxymethyl)-5alpha-androstan-3-one;17-Methylandrost-5-ene-3beta11beta17beta-triol;17beta-Methoxyandrost-5-ene-3beta16beta-diol;11beta17beta-Dihydroxy-17-methyl-5alpha-androstan-3-one;45alpha-Dihydro-11beta-hydroxy-17-methyltestosterone M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=JSFATNQSLKRBCI-VAEKSGALSA-N;InChIKey=KGIJOOYOSFUGPC-JGKLHWIESA-N;InChIKey=NNDIXBJHNLFJJP-DTLRTWKJSA-N;InChIKey=XFUXZHQUWPFWPR-DZBJBCEBSA-N;InChIKey=VBQNSZQZRAGRIX-QNEBEIHSSA-N;InChIKey=DBWQSCSXHFNTMO-TYAUOURKSA-N;InChIKey=DXOYQVHGIODESM-ATELOPIESA-N;InChIKey=JBSCUHKPLGKXKH-ILYOTBPNSA-N;InChIKey=NLUNAYAEIJYXRB-VYOQERLCSA-N;NA;InChIKey=JEKNPVYFNMZRJG-STHMYGMFSA-N;NA;InChIKey=GCZRCCHPLVMMJE-RSPKXIRXSA-N;NA;NA;NA;NA;NA;NA;NA 321.24 24.8 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 321.3146_26.1 3330523.6 0 0 0 6491652.7 3417913.1 0 0 0 0 0 0 0 13250654.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16387429.7 0 0 0 1227612.4 0 0 8836072 0 0 0 0 0 0 8693344.6 0 0 0 0 0 0 0 0 12910142.6 0 19760915 0 0 0 0 0 0 0 0 0 2220149.4 0 0 0 0 0 0 0 2060833.5 0 5095939.5 6512869.7 22646520.9 5622858.5 3642260.8 0 0 0 0 0 0 0 2899057.9 0 0 0 0 0 3460823.1 0 0 0 0 0 0 0 9070626.5 0 0 5462871 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2951172.4 0 2521598.5 9250361.1 0 0 0 0 0 0 0 0 0 0 20720697.7 21858749.9 0 0 8496471.3 12524073.7 2374859.8 9497500.9 0 2682366.3 0 0 0 0 0 0 0 1526675.7 0 0 0 0 9486572 0 2746246.6 0 0 0 0 0 0 0 0 13586351.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17572058.6 17337769.3 0 0 0 0 0 2044169.9 9215148 0 0 0 1910663.3 1805593.5 10881455.1 0 0 3792868.9 0 0 0 0 0 0 0 0 14668461.3 14727095.3 0 0 0 0 0 3321541 0 0 11787911.6 0 0 0 0 0 0 0 1691483.9 5962150.5 14576130.8 25073997.4 15667711.8 0 1737709.8 321.3146_26.1 C03049;C08316;C19623;C20338 13-Hydroxydocosanoic acid;13-Hydroxydocosanoate;Erucic acid;(13Z)-Docosenoic acid;cis-13-Docosenoic acid;22-Hydroxydocosanoate;2-Octyl dodecanol;Octyldodecanol M+H-2H2O;M+H-H2O;M+H-2H2O;M+Na Multiple NA;InChIKey=DPUOLQHDNGRHBS-KTKRTIGZSA-N;NA;NA 321.3146 26.1 4;4;4;4 321.9703_60.8 1825828.3 0 1602112.6 2028401 2783092.5 3904406.6 4966180.6 3442581.6 4047786.4 2979834.1 5073000.3 3802612.7 3344116.8 4064976 4569772.4 4298920.9 4170870.5 3577748.3 3406830.4 3415263.9 2737800.5 4675299.4 4534667.2 4574694.3 3876217 2193922.1 1459430.1 2721487.3 3362120.7 4622820.2 2915994 6127875.3 3857862.8 3858535.7 4426318.6 3709984.2 3747457.9 3999315.5 4056315 2830558.6 3210945 3705009.4 3629311.2 3088542.2 2785680.2 3154635.7 2563355.5 2323606.3 3771411.3 10471606.7 0 0 0 1107770.8 3918644.7 3450756.1 3625971.6 2591121.7 6131985.2 4170308.9 3750572.3 5217752.8 3557110.6 4646950.3 5716013.6 3882578.5 4212011.6 4564716.2 4112689.1 3237856.7 3678139.6 2408966.1 2803737.2 3249920.1 1093524.6 1520079.6 2404034.6 4910461.6 2914188.8 3422467.2 3337317.7 6634822.3 3537444.5 3549084 4635000 3282134.7 3281969.8 4211115.4 3073224.9 2931568.9 5278013.3 3444446.5 1781411.2 5420690.2 3133354 6753973.2 1814932.7 0 869125.7 0 0 0 0 6325714.2 3201048.3 3527719.9 3938938.9 1153518.7 3522636.4 4503928.8 4575054.7 5678777.8 3745161.4 3396514.1 3949068.7 2578309.1 4546132.7 4266634.1 3776123.4 3027946 4918416.8 3851522.6 3704950.7 6868242.1 3418816.3 3007264.9 3864396.3 4557153.3 4698197.8 3930277.3 3857690.6 2328652.4 2824587.4 2641143.5 2194430.7 4759178.9 2987321.4 0 4507073 3110327.1 3466355.1 1912078.6 2693907.4 2979768.2 2445687.6 4585006.7 0 0 0 0 3027265.3 0 3058420.4 4694822 6384755.6 6876746.6 3783280.1 2283464 1635285.7 3914257.6 2902227.9 2610974.3 4242628.7 3221480.8 3790930 4016863.6 2991152.3 3099126.4 4785661.3 5967789.7 3961182 4392880.6 5354249.7 0 0 4111544.5 3132701.4 4628799.6 2306576.8 1601285.3 3559557 3367236.3 4345077.1 2823456.6 2236023.2 3157900.6 5097911.7 1292673.5 3500966.9 2884381.7 2463458.5 3755908.6 1442969.4 1747100.4 3718491.2 4959418.2 3819707.8 0 0 0 0 0 3605031.9 7128961.9 4064140.8 4365399.7 5217325.8 3949684.9 4521326.3 3290816.5 3187262.8 4749441.1 2252310.9 3972057.6 3106775.3 5958918 3400090.2 4364244.9 1484970.8 3583073.1 2771466.2 3735890.3 0 0 3444283.5 2972146.2 5837720.9 4108858 3544781.3 3908589.1 2235233.2 1073869 3308411.4 2660453 0 2790882.4 2499440 3307644.4 3718665.1 2649586.6 5224965.2 4173562.2 3843004.3 0 0 0 3029125.6 321.9703_60.8 - - - - - 321.9703 60.8 4 322.0115_200 12633561.5 7924391.5 7345440.1 7490700.4 14655166.4 6080185.7 5821152.5 4860785.8 4658225.9 6046733 6276539.2 7411190.5 6623941.2 6699246.5 5556043 5685095.8 7280804.5 5099908.6 6246548 6353235.9 6303438.9 6333303.8 8025797.9 7212250.1 6498142.2 6095954.6 6070513.2 7798420.2 7509546.5 8707367.1 6396588.1 5781534.8 6819706.7 6214966.5 5073977.2 7045194.9 5790149 6518796.9 4018457.8 5382626.3 11632804.4 5732071.5 6623104.2 14803492.9 13356628.3 13030094.7 12912469 12053829.7 6191228 5316089.2 18379699.5 10034093.4 5932270.5 6180585.6 5486345.8 5948779.6 6217464.9 7503794.1 12279482 8834152 6762762.3 10827799.6 12587754.5 4655786.7 5772453.2 10469280.4 9681539 9450772.7 14721589.2 11622566.6 5560195.2 4264398.7 9422579 8030770 5223704.6 5194362.6 8084308.5 12907993.4 9487847.7 9112491.7 14226752.2 13465435.3 13470441 10458568.5 8337860.3 7228937.7 6590076.7 7894775.6 10034161.7 5831480.2 7095068.9 13817698.7 2483481 8585835.9 10110499.9 9019091.7 5577417 4128180.9 3982058 7267698.4 7693055.1 4395888.9 4639823 5648741.7 8398682.5 8711137.1 10309430.5 8844327.8 9667820 8743967.2 9037948.3 8262355.6 5719553.3 7578131.9 18549567 11192638.4 11101001.4 9063584.4 5936942.6 5562647.1 7327042.8 10066456.3 5033540.5 6130489.2 7446646.7 7559016.5 9990347 6397700.8 7206269.2 6521599.3 8557425.9 10510080.2 7288040.9 6966126 9667857 3491138.3 3682732.9 0 3874290.5 16249535 5939532.7 3727805.8 7662878.4 4849919 4929261.4 2820620.3 4450833.3 4656551.5 9201296.7 10841794.1 10035030.2 2587277 3065467.4 5737479 6519617.8 2406036.2 4172366.6 6311815.4 4815993.8 8965129.9 7980732.5 6627559.5 8917248 4180526.6 4774895.1 8376656.6 9463736.9 10576867.2 5750148.3 8304887.3 8499604.6 6869643.9 5950090.7 5290034.9 2148286 10745745.3 15620614.6 6779321.7 5958480.1 11164964.5 13686146.7 9241987.4 7816602.9 9015095.2 9303117.6 9766685.1 8062778.6 7310809.3 16483852.7 10292408.7 10123719.2 11286981.8 10963470.6 7669025.6 6419062.8 10598343.5 5178518.2 4426774.7 6218674.9 7734242.9 5602646.2 5997077.5 9454726.3 6755523.6 9826942.6 9599458 12169456.2 8475273.2 9355080.4 19335234.1 11150890.6 9956013.3 8748511.9 9893435.4 9345074.9 12230481.8 7020052.4 6488662.7 10698344.7 6975922.5 13068005.6 7846708.8 6041935.7 5626346.3 11087077.4 6345434.5 15356404 8591353.8 6026944.4 8870702.2 4683890.4 4721827.2 7171542.3 6383803.8 0 7791624.2 4624346.3 5625144.4 8530688.4 6873977.5 5079356.5 3686578.5 6407410.4 4149149.7 4307967 6473281.7 9515245.5 322.0115_200 C06837;C18701 Azathioprine;Azaconazole M+2Na-H;M+Na Multiple InChIKey=LMEKQMALGUDUQG-UHFFFAOYSA-N;NA 322.0115 200 4;4 322.0485_69.1 0 585884.8 302231.6 0 0 0 0 0 0 1566872.1 759332.7 395888.4 435020.5 889403.6 721592 423125.5 570962.3 700561.6 1297936.6 876927.2 605258.2 866273.3 616424.6 1019481.9 890022.7 2788033.1 237382.8 635774.3 994866.6 3227351.6 578219.1 608689.6 387912.9 763858.7 1181814.1 444951.8 943629.8 1409938.1 981509.8 553823 525361.4 1054361.9 1570434.2 896510 792428.5 1581428.2 1214812.3 712569.9 518175.5 388039.1 342743.6 0 0 0 2037279.2 360764.9 771341.9 360922.1 442679.3 1352174.2 670849.2 3472342.9 624856 506628.6 987618.7 753573.7 783675.6 494188.1 964936.6 674308.7 2043649.3 1119804.2 914998.5 1472877.6 0 0 396357.9 676327 374439.2 620573 2095593.2 935301.6 1466681.4 446281.9 765875.9 935071.3 699975.6 483396.8 512052.6 525868.7 1015852.8 462353.2 746285.2 1308319.8 831824.1 698420 982769.7 0 0 0 0 0 0 427495.3 573723 531470.4 633281 537573.7 731236.4 788601.9 1023034.2 588697.2 1161997.2 688146.8 748064.5 958991.4 567318.1 410281.5 899113.3 1117789.4 1853453.8 508689.2 858054.8 3538356.4 603012.9 825821.3 543566.9 719696 897289.3 772009.5 772168.8 667845 672604.3 690947.9 727639.6 640132.4 749276.5 0 1308741.6 1057822.9 446836.1 1176394.7 494514.6 2460480.8 1549705.7 2265414.6 0 0 0 0 194194.6 0 259011.7 342054.8 264772.2 458701.8 1081809.8 0 3036721.9 721719.3 643486.3 458032.9 372411.8 1312371.1 628746.3 466674.3 410627.7 663867.8 850740.1 1245479.2 759377.6 1199525.4 1164586.6 0 0 1280484.4 1545028.1 1385038.4 982246.2 1014472.8 777301.8 240584.8 1736167 393908.9 811305.3 721245.4 1545727.8 293315.2 1267970.1 1191202.5 618725.1 876782.1 525508.9 908337.7 1654236.5 1328372.8 0 0 0 0 0 0 0 59032.2 779917.5 374600.1 1590756.1 0 2083013 404116.2 603229.7 854668.3 309433.5 1162925.3 847690 918302.5 751296.4 1417978.9 794161.3 947595.6 180486.4 1052769.3 0 0 0 2536497 2032785.7 406027.5 708709.3 530637.3 1131232.4 263402.1 904830.4 525233.8 0 580068.7 579272 555106.5 1249400.3 438217.4 1102971.6 1475338.6 1640648 0 0 0 0 322.0485_69.1 C10311;C18982 7-Chloroemodin;Endothion M+NH4;M+ACN+H Multiple NA;NA 322.0485 69.1 4;4 322.1707_80.6 3816316.8 1079372.7 842159.8 784167.6 2543796.8 4035493 2432242.6 1630743.3 3954454.2 3060156.6 448427.5 2518204.2 1433764.7 2221338.4 1357149.5 752070.3 2022234.7 3674855.6 2785577.3 2197029.9 4541597.2 5395569 1378275.6 735314.1 5482241.6 1074782.9 1722592.9 2623224.4 5687381 1409588.1 2465704.4 2145851.2 2628680.4 2407545 3904144.2 1145033.9 1679266.2 2399992.7 1455943 1958279.1 544944.8 1863452.8 2508835 1336269.4 2390483.5 4041142 1287153.7 1497709.6 607488.9 299452.8 894082.9 1527134.9 1884546.9 3864507.8 1671969.7 721950 1343756.8 1842965.8 1813041.9 4060346.2 5980052.8 2650120.8 1792511.7 653530 5444950.6 1683460.4 3992916.8 1771069.8 4363244.4 4381724.6 883400.7 2356725.5 2703651.9 4296952.7 2765870.1 2425714.6 1071719.5 1367538.7 4619102.7 3846302 38922.1 3636261.6 4256579.8 922005.5 2441325.1 847093.5 1902450.5 2312663.9 1433028.7 1009210.6 1271339.6 1581302 1682871.9 3984487.6 1270424.7 3745098 2791314.1 905668.9 844277.9 1172719.1 486453.2 774834.4 984690.7 2271564.5 5973574.4 792809 1812971 4228003.5 3528094.9 94023.6 3942579.3 1653023.5 3843954.6 3998758 3685050.3 3079069.5 2296806 1267375.2 2710042.8 2479390.3 2310514.4 2173009 2747640.4 635158.6 2219712.3 2400999.6 105015.9 1255408 615345.6 1406429.6 1851194.5 2980240 1703617.4 3552164 2449117.6 2178133.7 407167.3 0 2578799.5 813067.2 1707329.2 2326345.6 2355965.6 1208390.9 2675606.3 0 3128551.7 3076107.9 5830927.6 1722061.9 1781523.4 460306.3 2849071.9 964865.2 367485 480819 2016719.6 1086071.5 1158771.8 3901138.5 3863892.8 1458367.9 1052668.8 1681962.4 650772.7 1471575.4 2344595.1 2013482.5 2638425.3 3568417 2415885.9 2961033.6 2667414.6 1015655.9 419158.4 646032 1974205.4 5207521 4049660.6 6763109.9 5395982.6 3734123.2 577343.5 1951500 670085.8 1853360.7 2982398.6 3000538 2216281.6 1924052.1 2736892.2 769906.5 3394264 3170141.9 2319805.6 1843710.8 2548050.3 1089732 777344.6 563927.8 1077933.2 539609.2 3913605.2 1426747.1 3124982.8 2665702.6 2301484.4 2606701.6 5105310.7 934567 1805138.8 4403060.7 3629716.4 4537266.2 1320162 2428960.4 6319326.8 1585821.8 2532034 4656636 3153871.5 5553211.5 1668544.4 1626350.4 1572472 2217884.9 2348429.5 3114710.8 945771.6 2682386 1554918.9 3010916.1 1876984.9 1015572.2 0 2028291.8 1189809.1 1804746.1 1080544.9 3092411.9 1969037.4 3058223.1 1028022.9 253005.5 552742.1 490144.9 1688630.3 322.1707_80.6 C02166;C06860;C11222;C18882;C19053 Leukotriene C4;LTC4;Bupropion;Geldanamycin;Pentanochlor;Monalide M+H+NH4;M+2ACN+H;M+2ACN+2H;M+2ACN+H;M+2ACN+H Multiple InChIKey=GWNVDXQDILPJIG-NXOLIXFESA-N;InChIKey=SNPPWIUOZRMYNY-UHFFFAOYSA-N;NA;NA;NA 322.1707 80.6 4;4;4;4;4 322.1858_80.6 0 2184202.5 4049555 3028490.9 7943003.1 6690194.2 629191.6 3167148.6 0 833952.7 3123569.5 0 2447615.2 0 0 1654493 3514966.1 0 0 0 0 0 5146246.1 0 0 3585770.8 1543180.7 0 0 0 0 0 1445005.5 0 6577857.2 5818418.7 2537145.7 0 4242676.3 0 0 0 3425571.1 0 720295.7 0 0 5403593.3 5015623.5 2539390.6 2367711.5 1205772.1 2093839.7 0 3982805.9 3651753.5 0 2756222.1 0 0 6819160.4 730425.3 0 3235435.6 5482934.2 5833166.7 1863082.6 5010928.8 5671337.3 3238139.4 0 0 2271781.4 6937625.7 2358715.4 1970823.6 0 4751969.9 0 5726503.1 4133463.4 6132085.3 6495992 0 0 4412138.4 0 0 5985637.5 0 0 0 6789189.3 0 0 4054113.5 0 1092755.9 1963185.6 0 0 1173525.7 1754209 0 0 5343756.6 0 0 0 7165846 0 1606110.3 5912935 0 2198084.3 0 4692283.3 2843779.4 0 3550102.3 0 2934797.6 4942477.3 1190011.6 0 0 7807759.4 4545669.6 0 0 0 0 4388775.5 4379839.1 0 2292252.3 0 2263935.4 0 0 0 0 0 0 0 6112683.1 3942408.9 1192483.4 0 1484408 8608778.1 2463697.2 0 1998300.3 2929800 1088627.2 1888178.3 0 2580593 0 3808954.3 0 1876023.3 2269075.3 3572386.9 8694133.8 0 3204144.6 0 3275942.9 0 2163064 0 7530971.2 1092072.4 3897896.6 3481327 7290204.2 0 0 0 0 3175436.6 0 4910386.1 0 0 0 0 0 0 0 3975735.4 0 0 4369769 2817345.4 2955865.7 5379612.8 2659578.3 1160274.2 2007619.3 0 3828704.1 0 0 5527453 0 0 0 7066839 6383411.3 0 6045317.4 6763108.4 0 0 5276994.3 0 0 0 0 2161263.4 1925879 4544157.7 3752665.4 0 0 0 0 0 0 0 2819743.3 188585.8 0 0 0 0 5087048.6 0 0 0 1538390.4 1482503.3 0 0 322.1858_80.6 C10648 Balfourodinium M+NH4 Unique NA 322.1858 80.6 4 322.2085_84.5 2337874.3 2346585.3 1489280.7 1312178 2385081.5 4062518 2784522.3 1243746.1 3977475.8 2679235.6 1817434.2 1248945 1209937.1 3390949.1 1692407.4 116896.1 1515130.3 2878169.7 3364715.6 2634980.3 2351508.9 3628125.1 2597469.9 1564377.8 3016012.5 2119486 2176534.3 3160646.8 9337964.3 4228590.3 2827927.4 3549186 2705331.6 1387106.4 6804781.8 1859574.7 901323.5 1026740.6 1427772.4 800541 91014.3 1266499.7 1820335.1 1378271.7 1164892.3 3323564.5 1051655.1 2332710.7 1010510.9 672710.2 2252957.5 2972450.2 1667837.2 1619397 1710714.7 3910804.2 2230600.7 2394045.3 3038757.8 3393289.1 5380624.1 6906773.5 4866181.4 1835707.7 4960334.5 4889230.8 4102273.8 2059622.9 3767817.3 3265542.5 2979528.9 2139865.2 2221576 3797867.3 1925151.3 1641495 1324857.6 4099539.9 3491041.6 5314416.2 1797183.1 5521656.1 5926485.3 1263754.2 1649884.1 2828827.4 1308447.8 937838.4 1698701.6 349570.5 1069591.2 557263.3 718061.1 1796046.8 1369493.2 1335588 2076727 996281.1 1077145.8 1417476.2 2136864.6 1999253 1921887.8 3245168.6 4444142.7 2100470.3 3362036.1 2237829 2909919.4 6991952 2470873.2 1913518.5 3046076.8 1583535.1 4558616.6 1038076.3 1780848.7 1045645.9 1486076 1514777.8 1237826 2018849.6 1772746 1534596.7 2749706.2 1993952.1 9680667 1285372.7 1291994.9 1988262.3 1235738.6 1981497.2 1295438.7 1430329.5 1123063.7 1431727 1194989.1 0 1164537.7 1027420.3 1294928.8 1116112.4 1241723.2 838610.2 1961944.7 3325279.1 1845732.3 2073146.4 4386437.7 1590739.8 459356.5 0 2409720.5 0 5693195.9 1430059 1387390.9 1773842.7 975518.4 4016797.4 3181145.2 2698413.2 916441.5 1067795 1461714.5 5294322.6 1386758 1242278.4 2881548.2 1463600.5 1503759.5 1883895 1800490.8 1771920.7 1180478.8 986655.5 2727695.3 4180453.9 3264932.5 6787649.4 6270552.9 2204742.6 1101085.7 0 964356.2 1466813.2 1539000.4 1356347.7 2272042.8 1695631.1 1410522.9 1307315.9 1560505 2350496.9 2081268.3 2552326.5 1219484.4 1074517.6 1770567.3 2094582.1 1475875.8 1303159.3 2657829.8 1924351.8 5413242.9 1579974 3603712.3 2974286.8 2434745.5 660435.7 3155054.8 3241209.5 4238367.2 5342914.8 4622760.1 3302784.8 4463642.8 1332787.8 1321479 3843647.9 1932274.6 4178378.7 1751871.8 1462262.8 2122419.9 2624964.7 3858130.4 2322940.9 367425.2 1944663 1179711.6 1492318.3 685309.4 515001.8 0 1046320.4 788259.8 1375554 687651 2954014.5 920770.6 2702519.5 670729 604014.8 911917.1 1608448.9 1133063.6 322.2085_84.5 C06940 Deferoxamine M+2ACN+2H Unique InChIKey=UBQYURCVBFRUQT-UHFFFAOYSA-N 322.2085 84.5 4 322.2742_21.9 622088 1651151.5 0 0 414978.6 1827418.7 2932566 270223.8 431357.6 1294471.7 1650669.7 1129069.3 232470.5 845329.4 1013818.7 408855.6 248963.9 740108.5 677315.2 619242.3 1094664.9 711389.7 657927.6 570915.9 666950.4 1019091.9 162401.4 295083.2 1106509 569278.5 462540 761394.7 2271209.8 850474.7 0 738944.7 303241.8 555464 458060.4 447352.9 162662.8 1372075.4 1246151 335818.1 901245.6 1165263.5 578740.2 577470 47346.4 148930.3 1144851.8 0 703742.2 0 2119268 673128 492174.6 203898.8 1069755.8 1812003.7 320834.5 496008.6 369794.4 441078.2 704963.9 1371537.8 833718.7 783017.8 1504118.4 221333 567110.8 806675.7 156932.2 462028.7 289476 181989.4 214744 704892.5 1264174 309132.5 2047237.1 555487.1 410592.5 681916.3 487364.2 740187.8 882775 288534.6 1163508.2 583227.8 198020.1 1254917.5 673412.6 182120.7 595370.2 2494797 980825.7 1258274 0 324604.5 1813270.2 163187.5 0 727251.8 1784110.5 969730.5 896340.3 596443 633129.4 349743.4 445964.3 605768.2 457025.4 493877.7 1320509.8 263671.2 849371.3 622739.4 341495.7 1590591.9 433754.1 582668.7 679822 0 604818.6 1287181.8 2663803.7 840790.1 392099.7 476957.8 326211.1 2360543.6 1076073.4 1093284.9 389271 126251.9 801051.4 46165.4 777690.9 601696.8 601994.4 676981.3 161503.7 606296.2 812756.4 401716.2 172433.2 1501737.2 1120520.4 958842.9 278643.4 1058025.3 734625.5 982369.9 278147.8 632401.7 689859.2 588845.2 483201 668098.5 573453.1 492651.9 1047853.1 746727.4 455095.9 1074696.7 506259.5 489683.5 2599388.9 634409.9 934472.4 644176.9 672821.4 243817 0 564370.3 1117052.6 318838.2 361212.7 1042581.9 2266097.6 486941.6 718201.8 716643.5 480925.3 385545 338598 597903.1 377561.2 522995.8 342577.4 783472.4 1401780.1 610865.2 307989.5 349648.6 3129792.1 326840 1223400.2 448415.3 576392.9 326140.9 1254818.3 1649146.5 1227859.9 313104.8 1335678.3 980839.8 693574.1 310234.9 1661172.2 1136771.7 1636355.4 482534.8 972027 461142.2 1866193.6 473262.9 121263.6 1566500.8 1170755.1 526358.8 2265302.9 82025.6 2181835 408389.8 270297.6 338860.4 840628.5 482296.5 392402.9 825182.5 218378.1 560517.4 784523.8 769611.2 395362.4 314953.4 1203052.3 731305.1 456760.7 1366537.4 389648.9 95024.8 99462.5 829175.2 250800.1 322.2742_21.9 - - - - - 322.2742 21.9 4 322.2952_229.7 548944.5 2489699.3 1161811.8 1388685 826654.4 1063965.9 1205029.9 989840.1 1109139.4 1187365.8 1105632.2 946285.1 1177194.7 1083974.1 773748.7 809722.8 1140203.1 1209597.2 1361573.2 1128222.2 1270603.4 682883.6 1363765.7 1466192 653944.5 707906.7 702817.9 1410176.3 1127901.2 872227.7 1021218.2 1127031.4 1264345.8 1009907.3 1391553.7 1160151.5 1435293.4 1398598.9 1050216 1633668.5 1028065 1184815.7 1322389 491882.3 1008575.3 1088119.9 1015637.5 971237.5 1325300.6 1097389.1 958982.9 926905.2 1333349.2 1157551.6 1194588.3 856521.4 950016.4 617300.8 870230.1 1026412.5 1089759.3 1914250.9 1093407.8 1162739.9 1121916 1194694.1 1576433.2 676506.1 1035353.7 1351310.2 1033768.8 1102012.2 1252589.3 735052.3 1548061.6 1033250.9 975581 1751608.2 1163020 1334840.2 1294474.4 1435076.8 1113013.8 1339057 1379473.6 960645.3 847515.4 964533.4 1114304.7 1276594.4 1361360.2 1313657.5 517329.9 654310.2 1200915.3 1478196 399801.7 747831.9 656327.3 589363.8 1315823.2 1597921.2 894828.5 1275700.3 1126282.6 1380797.2 1124977.9 1468514 1144553.6 1218239 986366 581809 1370108.1 574376.2 1068409.5 1097851.9 745407.1 1252079.9 914498.8 863243.8 910165.8 985377.4 1381616 1415273.5 354133.1 1091841.2 1342219.4 1301307.6 1053709.6 675505.7 1030357.7 846146.1 711804.1 785959.5 1412052.8 1369722.5 788610.2 1081164.8 672098.8 1190784.2 1239317.6 1265355.1 1282035.2 1216771.4 967261.1 920031.6 1077988.3 1673437.8 1850467 1315782.9 433154.4 1047480.9 957850.3 1790074.3 1446098.3 1386779.2 1442556.5 912696.1 838069.8 1052696 1054173.1 1609584.5 1104653.6 602210.5 1090042.6 1343338.1 815451.5 739772.2 793252.9 1329727 642387.9 737356.9 1276467 1544787.9 1462032.4 1019403.6 1344100.2 1423460.4 1152039.2 912909.3 1236088.5 964272.9 871252.4 1449096.7 1165208.8 638880.6 1306697.9 1478199.6 1205016.4 914628.9 649954.8 814001.6 1617549.8 1435397.9 740811.4 939180.1 945319.4 1111465.2 1213770.8 1424877.3 1092257.7 1690985 1117451.4 1374328.7 1072396.8 1678924.3 1021800.3 1191206.6 1084669.5 908900 665014.9 947497.5 1265456.8 1406895 1229737.7 809473.2 842126.3 1452119.1 587538.5 957533 1110243.4 1747166.7 1004773.4 1126511.3 1759180.3 1652644.4 1573927.2 1059961.5 1604714.4 734808.5 831551.1 1142117.7 990548.3 550877.1 1088979.3 747752.2 707463.8 1047713.7 961298.2 711256.7 851851.9 1219583 724892.4 1408677.1 1330361.9 1011593.9 908314.5 322.2952_229.7 - - - - - 322.2952 229.7 4 322.713_59.8 2932394.2 36065544.5 15011244.9 15688094.2 0 0 0 5634665.2 4083033.6 4292442.8 0 0 0 0 0 0 4606188.7 0 4253385.3 0 0 0 0 0 0 15101734.7 15324709.7 7271878.2 0 3612166.2 0 0 0 0 14950250.7 0 0 0 0 0 0 0 0 0 0 3709055.1 0 0 16270744.5 16100307.6 30475738.8 33132175 15409065.8 15796814.2 2796765.2 0 8218043.1 0 6217872.4 9426288.8 5984610 8759573.7 19640953.5 13546413.1 4801692.2 9177792.5 7846481.7 0 6073142.5 0 11837648 5561744.9 0 3733187.6 15373140 15802474.7 0 32599293.6 0 5089692.7 13374813.2 5523237.8 18523902.9 3271353.1 2929948.2 0 6633531.6 0 0 2230365.7 13703954 0 2592718.1 3197611.8 0 0 4313110.3 18182753 17801109.6 38666857.9 37601553.9 18099966.5 16589598.1 19526871.8 2799668.9 0 5064848.8 0 7648583.3 7221537.8 0 3520982.2 6388634.5 8598982 3973471.3 0 0 0 12831931.6 0 0 12830487.3 0 17014132.3 6297303.4 0 10133951.4 0 2910357.8 13709414.9 0 2595245.4 11589476.4 7555277 2167457.5 0 0 219850.3 0 0 0 0 0 0 8560615.8 7940433.7 18352646.3 14106874.7 35170704.4 26467128.7 19835867.1 25293361.5 0 0 9110487.6 0 0 0 2883516.3 4801572.7 0 0 0 0 0 7627413.7 0 3083239.9 0 0 0 0 0 14494817.1 23866618.1 0 0 0 5845519.1 3663957.4 0 0 0 0 6218277.2 0 0 2718288.2 0 4983363.8 0 0 0 8732057 0 7747400.1 16251572.7 10490322 36245884 30559535.9 18727604 14991910 0 0 3006941.5 11910890.6 0 0 26575771 0 0 0 8693645 5106231.9 2628534.3 0 0 0 3232723 0 7867771.8 9706636.9 14944111.3 17021069 0 0 0 0 0 0 0 3283447.9 0 0 0 0 0 8273260.7 2115766.8 0 0 0 0 18954238.8 17135752.7 34114194.8 1524308.8 322.713_59.8 C11296 N-Acetyl-leu-leu-leu-tyr-amide;NAc-L3Y-amide M+2ACN+2H Unique NA 322.713 59.8 4 322.8111_55.7 83305019.5 62230046.5 68502468.1 69454708.3 87420263.3 99823875.7 95181420.9 90583833.4 96592538.7 93887586.8 97527840.7 90827589.3 90832876.5 94640164.1 92470098.9 92901539.2 93933110.9 91856784.9 95844303.5 92480546.5 94717275.4 97780831.7 96289904.9 98985863.5 96486954.5 73303156.7 71046582.2 85694625.9 102269166.9 107404911.2 92504282.3 98617496.5 94904975.7 89779707.3 100927129.9 89613625.8 93988704.5 95920719.5 93198831.1 91686756.5 99503707.7 96807370 96496280.7 90872533.5 89136948 100833753.6 91497267.3 87924968 70226923.6 62773991.8 60630977.1 69513747.6 81207285.4 79388487.2 91501897.5 96705043.7 91082664.2 90264062.3 104764675.5 94021951.2 100605591.6 97309398.9 99681404.8 89597455.1 98014579.5 106051929.2 99862939.7 91341634.8 103776248.9 102330274.3 90067537.4 90569686.5 87455591.2 98066894.4 76662322.3 77123563.2 95282013.5 96453622.8 92793926.6 97204373.4 95524943.9 101862331.7 114086785.9 91932693.5 94496136.1 89010489.1 87436938 91582283.3 92244324 85599197.8 100936456.8 88969143.5 77151782.9 98959558.2 91198771.1 88746619.5 88178208.6 67130136 62682481.8 60838711.2 64381686.8 70655731.5 69360171.7 92965300.5 93491267.1 89038238.2 95664216.4 88510574.7 95636328.1 99890837.3 100530637.3 92276707.4 96495127 91416160.1 100217392.9 88792389.1 96561456.1 89530215.6 91358317.9 90623630.2 89902600.8 97758670.7 93421435.9 69951899.9 93489862.5 87901988.7 139307745.3 87878679.2 88294990.8 88683393 87539247.7 89312884.5 99599565.5 95225064.9 89002503.2 93151874.1 90705015.3 0 92253774.7 89429038.1 93457741 93677457.4 90339400.2 86727542 97685730.6 105239116.2 87814799.6 76058929.7 78721510.9 66748626.7 82476060.3 44555002.1 86267633.3 88148897.9 80999224 97113526.8 89876321.1 84893034.4 79330539.3 98581630.8 90271791.2 93021976.7 96285346.8 91933799.9 98143661 108205097 94788906.6 93211337.5 98194774.1 97168235.2 93617454.3 96665529.2 95872897.1 79264233.6 57538546.7 94314118.8 96736381.6 98068335.6 94036532.8 98312320.7 98645218.7 93469183.1 89317200.5 92738060.5 90501836 90868803.1 94602723.1 86234867.9 94582831.5 92024321.6 91902263.7 91477624 86058628 89714372.3 96400873.4 98784641.3 89610445.8 89519143.7 67297930.8 62602978.8 72619638 70955010.7 94025702.6 104602366.4 98686223.6 94707937.7 102981919.7 100033417.2 95965773.2 93508371.2 97832327.4 100820399.5 98221306.2 98936230.5 96355571.6 101891214.6 97122215.3 95950043.1 89870872.2 96626487 98328805.7 95867185.8 74863894.2 72228871.8 93614845.9 93699739.8 100554770.2 93531902.3 88766075.1 92573409.9 90723556.9 79501729.5 89169903.7 89455169.9 0 90120424.8 87289731.5 94347894.4 95701075.9 94525718.1 91716264.4 97643188.3 87900539.2 67892763.9 67857663 60048155.8 92276513.1 322.8111_55.7 - - - - - 322.8111 55.7 4 322.908_58.8 2254149.3 1665315.8 2324235.1 2001759.4 3582243.1 2519239.8 2067965.9 3865857.6 2769762.1 4809098.2 1703008.4 2364034.8 3187883.2 3101668.6 2256164.2 1971478 3040532.9 3933746.9 3201464.1 2983895.9 3680204.7 3650549.2 1783352.3 2181278.1 2085058.4 2637896.2 2659387.6 3444551.4 4371803.9 1618573.1 3570225.2 3135736.5 2351969.1 3085275.1 2271732.1 2020772.7 2696245.3 1982891.8 3180400.7 3392947.1 1026820.6 3026385.8 2088548.3 2567521.1 3799488.5 2308648.1 2523950.5 2972102.1 1915545.4 1819027.4 1130015.5 1762056.1 2593430.1 2617535.5 3687004.1 2688723.9 3561701.2 3082754.7 0 3185871.7 3477661.8 2642026.4 3110437 3061162.6 2584380.9 1299146.8 1499396.5 2572573.2 2749416.5 2363911.5 3383354 3505287.6 3296047.6 2191216.8 1275001 2269287.5 2338149.5 2776417.4 4062224.1 2013557.1 3652170 2003252.5 2906882.3 838828 2398001.8 2659919.5 3005341.9 2421335.6 3632562.8 2465428.9 1406417.2 3258938.2 2802547.4 1207781.7 1806390.5 3310461.7 3630398.6 1989737 1877440.9 1239004.8 1127077.1 1701606.3 2210379.6 2267227.5 2947717.8 2649167.6 1684607.7 3650366.7 0 3312309.7 2916764.4 2171957.2 3315687.9 3720156.8 2706817.2 4062163.3 2448964.1 3474954.4 2935846.2 3036984.7 2774268.6 3275095.1 3603829.8 1585340.5 2262369.6 2446949.5 1033315.2 3475813.4 2760250.4 3806979 2247700.1 3037053.4 2768240 2786198.1 2202039.1 2277263.5 1533289.8 0 2859649.2 1777837.8 1926266.4 3572557.2 3088809.7 2296873 3752535.1 1593181.7 1719070.1 2138723.2 1596368.2 2155279 1676977.8 2189408 2792545.8 2551512 0 1972889.6 1107287.9 3511051.4 4056228.4 2277474.8 2975789.8 3180099.5 2506663.7 2289571.8 1730919.3 3244005.7 2100370.5 2480647.2 2231015.2 1405133.6 2365283.9 2470857.8 2710615.5 1873149.1 2205051.3 2461725.4 3090851.6 2460566 3770766 2406277.5 2008331.8 3627803 2240504.6 2933818.6 3667255.1 3596464 2763634.9 3326437.1 3387004.9 1555084.9 3855228.3 2257916.1 5064570.7 4023162.4 3312401.6 3183848.5 1649994.2 1194100.8 2385919 1287773.2 1896533.6 1865514.9 2731469.6 1558370.9 2268610.9 3053741.4 2475304.3 1355974.7 2425638.9 2002002.5 2531925.8 2208702.4 3914758.3 2340704.2 2919410.1 2133856.8 3730080.5 4199556.1 3261229.8 2126257.3 3438196.8 3062104.4 1868326.8 2040970.2 0 3526729.5 2634924.1 2388835.5 2545550.1 3548811.6 4566151.7 4308663.6 3230962 2616543.8 0 2418522.6 3399852.7 3276487.2 2192124.3 2522676.5 2313062.3 2126813.8 3455283.2 1284311.6 1345591.6 3090939.9 1588266.3 322.908_58.8 - - - - - 322.908 58.8 4 322.9639_60.7 4696111.8 0 1727668.6 1617298 8211162.2 11882030.7 14932509.9 9749790 9744595.1 8120167.1 14460689.3 11825765.8 8813924.9 11151047.7 12072068.7 11673835.7 9787624.1 9560165.8 9076300.9 8371285.8 7520320.2 12170214.5 13380985.9 14157065.6 10099911.7 1638200.5 1955933.6 7896221.7 10746715.3 13073717.9 8674877.1 11381679.3 8487614.5 10585999.1 10500246.1 10385316.6 8448655.4 8956640.3 10859118.4 6794600.2 7360881.9 11209278.2 9098902.2 6900781.8 6467412.9 9624486.3 5715804.9 5519258.8 2180251.5 1296238.2 0 0 2860013.4 2521097.7 7860502.6 9986022.9 9085243.6 6881029.4 17282822.9 10144373.9 10231653.6 13607336.1 11563192.3 11406932.1 13523150.2 11307465.6 12025515.3 10771279.4 9529218.4 9104934.5 8938605.6 6920974.8 7132829.3 8249792.4 2982816.7 2090967 10854914.9 10064023.9 7838376.4 8958309.1 8994722 11697338.1 8527928.8 9537939.8 11280173.2 8430578.8 6632642.5 10212887.8 7135372.1 7690272.8 15206222.9 6805028.6 3864992.3 15881292 7979340.6 8779611.9 6419175.3 1720998.2 2750764.1 0 0 1943491.3 1473422 16509591.9 8190551.7 9801461.3 9287588.1 5638193.8 12556282 9874722.9 13781225.1 12270192.1 9104376.5 9017150.9 9711481.4 6982587.6 8306945.5 9826942.3 8521449 7489077 11470682.6 9904452.3 8990834.9 574549.5 8021567.4 6584951.1 12382618.8 8335721.6 10247484.8 10283619.4 9402792.2 6152913.7 7104786.5 7481038.8 7159461.8 13416877.1 11958406.7 0 10681456.7 10027373.8 9744224.4 7293544.6 7094157.3 7836317.2 7874962.7 15570249.5 2436703.4 1901915.5 0 0 3757473 0 13807574.5 10990136.4 12576170.1 17337099.2 9540929.5 10028138 4082907.9 9846085.2 9458749 8304748.8 10098244.1 7361980.2 12220663.6 9472305.6 6979736.1 5903512 13699193.4 13816741.7 9678900.7 10419014.3 10955231.1 2136482.1 3479432.3 9261111.8 7049482.2 12680687.4 7007350.9 9611332 8866538.2 7310790.6 9745535.5 7800626.8 7235771.6 6561872.1 11085414.8 5884024.1 10151588.3 8073994.4 7633830 5952497.3 3735952.1 6049570.5 9234746.2 12755237.4 2246999.1 1989078.4 0 0 3255141.7 2915353.1 9046158.9 19087681.9 11932680.5 12709741.1 15702667 11501770.9 10356040.9 8808770.8 7330594 12358989.6 7490227.4 10449207.5 7614612 13181900.4 9718284.4 9920548.4 5967159.9 9813189.2 7703380.5 8834598.7 3204293.4 1742458.5 9665999.4 7117820.8 13124336.8 9795803 9891453.4 7566279.1 7185838.2 2947856.3 8195729.3 8002896.3 0 6434589.1 7091685.5 10596284.4 8137329.3 7422201.5 9876931.1 12086415.1 7710986.4 4587822.6 3024492.8 0 6602220.7 322.9639_60.7 C02791;C11453;C14419;C14712 34-Dichloroaniline;2-C-Methyl-D-erythritol 24-cyclodiphosphate;3-Methyl-1234-tetrahydroxybutane-13-cyclic bisphosphate;24-Dichloroaniline;24-DCA;25-Dichloroaniline;1-Amino-25-dichlorobenzene;25-DCA 2M+H;M+2Na-H;2M+H;2M+H Multiple NA;NA;NA;NA 322.9639 60.7 4;4;4;4 323.0818_71.4 283103.8 751846.2 560102.9 210582.9 675162.4 0 0 1732156.5 0 0 1186696.4 0 70312.8 0 0 0 293789.8 503433 875356.6 143454.9 0 0 1426868.8 1697227.2 0 717064 534344.4 1219808.4 0 1659039.8 475824.2 621000.5 735164.2 0 0 549312.4 142245.6 0 0 313456.3 0 0 0 0 0 400055.2 0 382756.1 348406.5 835155.3 988315 804475.9 0 0 545596.2 293858 319797.1 83764.2 269743.6 802091.3 1252747.9 1444644 0 886780.4 705341.9 1030957.4 2076046.9 753969.6 380816.2 832929 1563110.9 0 0 0 800728.4 948953.3 0 812261 678269.2 1125669.3 1201571.8 1360021.5 488741 229151.2 27595.2 233061.1 0 304193 462114.4 106562.7 321610.6 1127777.5 194743.8 0 0 243873.5 0 101528.9 213325.2 916541.4 1358838.6 278460.2 880401.6 372190.4 469518.8 0 553532.9 482840.9 251091.2 1162620.9 541211.5 981339.9 588031 285138.8 2907745.8 0 616098.7 589406.7 285870.8 359516.5 0 1185696.3 580890.4 989820 0 0 0 0 124857 463382.8 0 738689 370421.5 456092.5 0 521996.2 356792.9 0 158778.2 0 494344.1 0 0 0 353295.6 539810.8 1148536.7 680305.9 0 0 65977.1 0 0 0 0 0 0 756241.6 458122.2 0 542960.4 0 633981.3 0 219094.5 0 0 0 0 0 0 56043 1314656.9 1028100.9 0 922923.2 2206105.2 638125.7 63861.1 0 854124.1 0 0 673378.6 372192.5 767514.8 0 0 1409740.5 0 0 872193.6 522037.9 46840.9 0 0 818547.9 82810.1 1229987.5 911961.3 401532.5 307881.1 2667913.2 415671.6 489423.9 0 0 453940.8 537076.9 354054.9 0 0 1008716.9 0 783679.6 448927.7 0 455926.1 0 0 503082.6 334138.3 672737.4 612377 0 0 816054 273507.6 0 0 718527.3 0 0 0 0 0 245775.5 596897.8 483031.8 0 0 0 0 541007.2 476260.5 815517 2221080 323.0818_71.4 C01134;C12481;C14325;C18470;C19339;C19340;C19375;C19388;C19389;C19500 Pantetheine 4-phosphate;4-Phosphopantetheine;Phosphopantetheine;D-Pantetheine 4-phosphate;dTDP-5-dimethyl-L-lyxose;dTDP-4-O-demethyl-beta-L-noviose;Dibenzahanthracene;12:56-Dibenzanthracene;Indanofan;Benzobchrysene;12:67-Dibenzophenanthrene;Benzogchrysene;Coronene;Dibenzacanthracene;Benzobtriphenylene;Benzotriphenylene;Dibenzajanthracene;Dibenzo-1278-anthracene;Picene;Benzoachrysene M+H-2H2O;M+2ACN+2H;M+2Na-H;M+H-H2O;M+2Na-H;M+2Na-H;M+Na;M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=JDMUPRLRUUMCTL-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA 323.0818 71.4 4;4;4;4;4;4;4;4;4;4 323.0931_80.7 1652978.5 0 0 0 2528967.1 1757267.1 2169978.1 2103163.9 2581386.6 1164765 2631860.9 2756482.6 2016059.6 1390368.2 3548959.9 1210351.6 1440937.4 2331688.5 1173867.9 3258048 2114874.5 2763128.8 1738713.1 1616247.9 1475565.6 0 0 2103398.6 1591582.6 545967.7 1134050.9 1116318.9 1455148.2 1799445.9 1804334.9 1230047.9 1148446.9 955011.2 2127264 2631947.3 1733729.2 1075239.5 2443036.7 1420307.8 2103136.9 1875327.5 1577692.8 1136696.1 0 0 0 0 0 0 1347299.7 1203112.1 1549469.1 2508600.5 955620.6 3190514.2 1156193.3 5309446.1 1655672.8 1607190 2217774.4 1234794.7 1905027.8 1380832.1 1122281.8 1546494.2 547620.7 1527167.1 1783569.6 990279.2 0 0 1293935.4 2622541.5 1183681.1 891609.6 1797235.2 2649611.2 1497619.7 1529919.7 2035227 1261911.3 1490307.3 2711959.2 1863899.7 1631584.6 2415830.1 1456117.6 1946880.1 1631668.1 2786177.3 1390313 1952585.5 0 0 0 0 0 0 1303648.5 1152824.4 2503347.4 956460.4 1624440.3 1512329.2 1403087.3 1949483.6 4144717.9 2862589.4 1519324 534216.6 1277982.8 2065758.2 783323.5 1636641.4 1328279 1935823.3 1357133.9 1503132.2 0 1432242 1951222.2 2135915.6 1534533.3 1598405.4 2207179.8 786227.2 2217222.7 2504168.2 2008540.7 1622817.4 1965659.2 1714028.8 0 2485859.5 1265523.3 1876450.8 943661 2975013.1 1685747.7 3076387.5 4488990.2 0 0 0 0 0 0 1581159.9 850670.6 2074247.8 1887125.4 2300228.4 1014864.5 971107.9 1671576.7 1472131.4 1596313 553591.1 1326156.3 1341235.3 2783064.7 1882918.5 2298027 1231922.7 2252387.3 2215724.4 2556599.1 1779741.1 0 0 1163935.6 1346479.8 2165292.1 1216939.2 908495.1 503364.8 2011313.2 1964116.2 1431262.9 1534463.5 1728362.6 1953537.3 1865169.8 5151601.6 1625727.1 1947499.9 1575563.1 1928045.2 2850828.8 1310843.5 1873821.6 0 0 0 0 0 0 1925962.9 1237943.3 2045809.1 2703709.3 1602033.1 2387320 1593538.9 1437101.5 2676767.1 1255566.5 1561345.1 1198130.6 1031220.7 1449280.1 1623278.7 1742268.9 1441356.1 1592900.6 1939499.5 1793062.8 0 0 2450713.7 3348922.6 2368830 1296493.3 1443643.4 3038685.4 2590053.7 2309038.9 1407101.9 1135150.6 5803766 1661874.8 1886342.2 1433301.1 1178060.3 1600544.6 1591098.4 1348894.7 1687666.6 0 0 0 1955693.1 323.0931_80.7 C12374;C12396;C18682;C18785 Decarboxytetracenomycin F1;Tetrangomycin;11-Deoxylandomycinone;Dinitramine M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA 323.0931 80.7 3;3;3;3 323.145_90.9 0 0 0 0 0 0 0 0 0 1118191 0 178193.8 740501.3 7643.8 0 162447.3 588144.1 693077.7 0 800468.9 258374.9 363834.5 283639.9 0 627067.7 0 0 2102944.5 0 0 195344.1 1232684.8 0 1673786.9 0 0 0 1673801.4 672236.9 366280.4 0 0 0 1300546.9 952727.1 628375.5 285056.2 0 0 880406.2 0 0 0 0 0 747080.7 0 1150562.6 1091232.8 0 0 0 590602.9 993530.8 0 580022.3 146862.7 380079.4 562355.3 206984.4 0 854673.3 456845.5 0 0 0 0 0 378584.2 0 914710.6 0 327722.6 0 0 387652.6 290485.6 657692.3 279124.6 710394.5 1932763.3 0 2592314.8 0 0 0 1185724.2 0 0 0 110521.2 0 0 759410.8 341285.1 0 0 1385968 0 97284.5 0 829871.6 1579550.9 583378.5 0 0 0 0 0 0 454642.3 0 0 0 0 121123.9 0 0 0 424976.2 1353066.1 0 2013345.3 1244762.2 466853.5 665693 916224.2 174719.8 0 502820.2 213770.9 482971.6 274895.8 999875.6 1427962.4 320126.3 0 0 0 1330137.5 0 0 142050.9 0 308215.2 898728.2 0 108130.9 623574.2 0 643299.3 0 0 527940.3 0 0 0 0 0 462440.4 0 0 0 0 0 0 0 0 1448015.9 429836 0 0 0 0 1285865.4 0 470158.2 0 1480554.2 468266.6 0 0 0 694674 0 0 0 0 0 0 0 0 0 176551.4 1070997.2 0 0 0 1392612.4 0 0 1310289.4 0 826247.2 0 0 0 0 553121.1 0 0 0 0 510625.6 0 256160.5 0 506934.7 0 0 0 2061417 294312.1 343886.9 191117.3 0 0 0 0 390621.2 300564.9 0 0 0 0 0 0 323.145_90.9 C20351 2-Deamino-2-hydroxy-6-dehydroparomamine M+H Unique NA 323.145 90.9 3 323.1664_90.5 0 0 0 0 0 0 635321.1 0 0 0 0 0 0 0 0 2848815.2 0 634450.2 0 626352.3 0 0 655354.6 0 639788 0 0 0 877955.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225761.1 684605.1 0 729354.9 515968 491296.3 901388.2 1986766.1 1041673.6 1510290.1 633002.3 919023.2 656304.3 636621.7 1059194.2 790832.8 725802.2 441078.5 1282239.8 731206.3 830190.3 1119554.7 1243698 0 0 389456 786269.9 590164.3 0 1155805.3 0 1914496.6 0 214808 127455.5 607957.8 1460365 745188.2 235358.3 464129.2 391921.8 0 203645 0 406560.2 0 0 0 0 2340279.8 0 311030.9 0 728484.9 0 0 0 0 979097.2 0 609466.9 1215572.8 0 0 1166499.8 0 0 428734.3 384204.5 289722.3 0 0 0 592980.6 658483.6 0 717989.7 0 710200.2 342103.4 1234417.3 463679.3 415353.9 129454.9 698385.2 1084513.9 0 0 1768133.5 352136.5 610431.1 794329.8 601372.4 215765.9 1416409.5 0 0 1186822.7 492880.5 1422709.7 0 0 0 0 0 0 446568.1 259255.3 1193412.9 405917.4 660720.4 0 0 330845 0 0 0 0 559283.5 574683 1852041.3 589346.3 0 0 0 574005.2 0 0 0 0 0 0 0 0 373700.6 0 0 777277.6 0 0 0 0 0 0 927358.5 0 0 1421146 0 0 63762.3 0 171345.3 0 0 1444314.6 0 591834.4 0 919645.5 1146335.4 878908.3 605735.3 0 948489.3 1434859.2 1591674.5 244582.4 0 1893010.7 2324477.6 0 0 0 1221800 709153.6 605764.3 301717.3 586041.1 0 889226.3 351323.6 57472.6 0 166980.1 0 0 0 372356.8 0 0 591181.1 0 0 0 0 323.1664_90.5 C07370;C11053;C14348;C14637 Prednisone;910-Dihydrokadsurenone;Bisphenol A diglycidyl ether;22-Bis(4-glycidyloxyphenyl)propane;16beta-Hydroxy-311-dioxopregna-417(20)-dien-21-oic acid gamma-lactone M+H-2H2O;M+H-2H2O;M+H-H2O;M+H-H2O Multiple InChIKey=XOFYZVNMUHMLCC-ZPOLXVRWSA-N;NA;InChIKey=LCFVJGUPQDGYKZ-UHFFFAOYNA-N;NA 323.1664 90.5 4;4;4;4 323.2007_26.3 0 6796055.2 4730074 4059418.8 0 0 0 0 0 0 36999497.4 0 0 0 0 0 0 0 11650028.2 0 0 0 0 18574213.4 0 0 5149750.8 5499453.5 0 39615516 0 0 16501596.1 0 0 14873123.5 16471204.2 0 0 0 0 0 0 0 0 0 0 0 0 0 7107947.2 5682223.5 0 0 0 0 0 0 0 0 0 11358502.9 0 0 0 0 0 0 0 0 9493160.9 0 0 0 0 0 0 0 0 0 7882290.3 0 0 0 0 0 0 0 0 0 0 10883011.7 0 0 0 0 0 8542457.5 0 6424526.9 12276663.9 0 0 0 0 0 0 0 0 0 0 0 0 0 24610515.3 0 14772702.4 16753703.7 0 0 0 20106591.9 0 0 0 0 0 0 12849965.3 0 0 2185913.6 0 0 0 1621878.3 0 0 0 0 0 0 0 0 0 0 0 0 3531266.7 9951000 0 42377633.7 0 8782931.1 0 0 0 0 0 0 0 0 10776485.2 0 21251432.6 0 0 0 13973739.4 0 0 0 0 2174168.2 28474022.1 18702676.8 15425908.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25257609.3 3440127.6 2273737.9 0 0 0 0 0 0 0 0 0 15011442.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25985148.8 0 0 0 0 0 0 0 0 0 0 0 16323892.7 0 0 0 0 17753198.7 0 6504799.2 0 323.2007_26.3 C00777 Retinoate;Retinoic acid;Vitamin A acid;all-trans-Retinoate;Acide retinoique (French) (DSL);Tretinoine (French) (EINECS);37-Dimethyl-9-(266-trimethyl-1-cyclohexene-1-yl)-2468-nonatetraenoic acid (ECL);(all-E)-37-Dimethyl-9-(266-trimethyl-1-cyclohexen-1-yl)-2468-nonatetraenoic acid;beta-Retinoic acid;AGN 100335;all-(E)-Retinoic acid;all-trans-beta-Retinoic acid;all-trans-Retinoic acid;all-trans-Tretinoin;all-trans-Vitamin A acid;Ro 1-5488;trans-Retinoic acid;Tretin M;all-trans-Vitamin A1 acid M+Na Unique InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-N 323.2007 26.3 1 323.2047_78.5 4929726.6 1790963.7 1825281.9 1882217.6 3584298.9 2609010.1 1997047.5 1380006.5 2283941.8 1985621.1 31273382.7 1594852 1770069.9 2199637.9 1530035.1 1170216.6 1692835.9 2207221.6 9593524.2 2158144.8 2195591 2376748.8 2074898.2 15305939.9 2514093.4 1750674.9 1775212 4757651.3 5179930.2 33862243.3 2009520.9 2793540 13785329.4 1801727.9 2871126.2 12204723.1 13300095.1 1680674.5 1508743.1 1409395.3 1503699.4 1578946.8 1813428.7 2812725.7 2777054 3785941 2547377.9 3232124.9 1424787.7 1348267.1 6151541.6 6076407.9 0 280870.4 1225002.4 4958559.2 1990601.5 2355468.6 6976416.5 7739495.8 8875660.6 26011898 6318016.3 1446512.4 8012458.3 7298017.7 3106458.6 2196791.6 10591877 4901607.9 14504874.3 2121778.6 1852744 6230086.2 1732410.7 216984.8 1682349.7 6829418.1 7522365.4 11597052.4 10536215 12681384.3 11918439.1 0 1338834.3 67652.4 0 0 1448709.4 0 0 12527991.2 0 860753.1 0 858213.3 1219800.1 0 0 6141731.2 1619039.3 1139899.3 1071735.6 1708074.2 5867692.4 2878611.9 3376894.1 2165491.5 3689436 6084396.6 1985530.1 1949710.5 2275844.7 1793141.4 29445728.4 1813734.8 17599472.3 18518765.2 768772.6 974758.7 1112806.9 22220743.9 2026696.4 1016988 1117592.4 1350573.3 12999007.3 1202378.8 14664663.4 1164991.8 947035.1 1829091.1 1192685.5 1614343.9 1283151 3156775.9 421947.1 0 0 2079142.1 1084053.7 894599.6 1554027.1 523491.8 1445527.7 2482328.9 1260450.7 1614107.5 6362253.2 5161969.9 870259.6 0 1615723.8 11823419.5 2862502.5 0 1391701.5 930972.4 952988.6 3465619.7 1822604.7 1881714.9 14323778.8 1033715.3 26615999.7 2610001.3 1340881.1 958870.3 18267533.1 1070348.6 1336107.2 1313206 1065074.4 1102864.5 0 24733536.7 21574692 3443213.3 2778446.8 4830655.2 4501286.8 1742882.8 0 1047097.8 1903882.8 1139122.3 1800323.5 1423179.5 2169339.3 1388344.3 0 1469139.1 865244.1 952363.4 1865920.9 1630433 1065995.5 568570.1 6580760.3 7992997 1406123.6 1573084.3 3145842.6 3499642.8 2995379.5 2386815.4 2843077.8 2619125.4 2345614.8 19637826.6 3221100.9 2960620.5 2380837.7 4076003.8 3655818.7 2744099.2 3042118.9 1367024.3 1848212.9 0 2023543.8 2093246 1809452.7 1280667.4 3221573.1 2283250.3 33787300.9 2630899.4 1149591.6 1935356.7 0 1503034.3 1236794.1 1309535.9 15903714.7 1216710.3 1734899.2 0 21068704.6 1611204.3 1412619.5 1583437.3 852491.4 927255.6 1047932 4080870.8 1531862.9 323.2047_78.5 C15164 12alpha-Fluoro-11beta17beta-dihydroxyandrost-4-en-3-one M+H Unique NA 323.2047 78.5 3 323.2582_26 0 0 0 0 1969500.5 3202199.3 1614729.8 3585549.4 2133153.8 4759421.4 4695306.7 1224530.5 1490789.7 3358523.6 4964059.2 1479413 716298.3 1846478.3 2707599.5 2266070.8 3284256.4 2201770.8 2736222 2091139.2 2346215.4 0 0 0 2856417.7 3776984.9 1015262.4 3325987.4 4602098.6 1523545.3 292819.7 2600612.4 2322954.9 1934668.7 2614937.6 2292376 2372663.8 1939068.3 4556272.9 1812267.7 3617996.2 1510361.1 3421784.7 2042278.3 0 0 0 0 0 0 2239712.1 6645828.9 902792.8 1967989.8 5202349.2 2102813.3 2619846.4 2596581.8 0 2482743.6 3368290.4 2224114 2224428.5 2586263.5 2386536 1444605.1 2635923.7 4923088.7 2770128.5 1176424.4 0 0 0 0 3192797.6 1985223.9 2644916.4 0 2129405.2 0 2144783.2 2016565 2584499.7 1207107.3 2229573.5 1651718.4 1530854.8 2681736.1 3356568.1 1714363.4 0 1956515.4 3317750.1 0 0 0 0 0 0 1881280.5 2337996.4 0 3177380.7 0 2611037.7 2032107.6 6650349.9 2658024.3 2674484.4 0 2858654.6 1167613.3 3171495.9 2438425.4 0 2359354.6 1799324.7 2137013.5 2580415.7 0 0 2669087.5 0 1399557.4 0 2540843 2327876.3 3031418.5 3005867.9 3265424.7 2004826.3 2581896.8 6847812.5 705922.5 3060692.6 1890469.1 2396715.1 2102298.5 0 0 2358956.3 2463174.5 0 0 0 95345.5 0 0 1907152.5 0 1850834.2 1868038 3349576.9 1385775.3 1601414.5 2186251.6 1820810.9 2610689 1654116.7 2983173.6 3242704.1 0 2736440.1 2191382.8 5143318.5 2412015.4 2709315.9 0 2624641.8 0 0 0 3614784.8 0 0 2320511.8 5698470.8 0 2802556.8 1611576.5 2091951.5 2381869.6 1322996.9 1820682.5 3433517.5 3890925 1545831.6 2231390.7 2473606.3 3396606.2 3463091.6 1023069.6 0 0 0 0 0 0 893916.1 4394931.2 2569126 0 2089183.7 2122459.3 1585908.1 0 3124198.1 4314666.1 3716949.3 2480908.9 2720380.6 1068504.9 5332525.3 0 1840411.6 2033175.4 3399637.8 0 0 0 3915870.3 2566289.8 1113611.5 1220580 1458127.1 3228503.6 0 0 2037241.8 3010182.7 0 2696154.2 915318.5 0 2402986.1 2456974.6 2274897.2 3532542.3 1703433.4 0 0 0 0 323.2582_26 C14970;C15285 2alpha-(Hydroxymethyl)-5alpha-androstane-3beta17beta-diol;17alpha-Methyl-5alpha-androstane-3beta11beta17beta-triol;U6952 M+H;M+H Multiple NA;NA 323.2582 26 3;3 323.9302_290.4 3998183.2 7897816.5 8796377.4 8390777.3 5575161.7 1805889.7 1441802 8148561.6 5097384.5 5627238.1 5214485.5 5683714.1 3838481.3 5985467.5 6276830 3794327.4 5901242.9 5004543.1 6538032.5 3301985.4 6838085.6 3796294.3 5039139.4 5439924.1 5611181.7 9023801.4 8018364 6612006.2 2659128.6 4724233.2 7949844.1 5378320.3 5415400.4 7927061.6 3220379.9 5643876.7 5644550.2 7589600.6 7451926.3 6410416.6 5096468.7 4627821.1 5943784.8 6731180.4 5682970.2 7895528.2 8780304.8 7699015.6 10065488.1 10292650.9 8843916.8 3136068.1 2067399.2 1362748.9 7017343.7 5508398.5 8367938.1 8317919.6 3110728.9 6042056.2 5472551.9 5809390.4 2959681.5 6922332.8 4502326.3 5734016.5 4416303.7 5576813.6 3776643 6975525.6 6885581.4 8160481.7 8562798.3 4182456.5 2818467.4 5367093.1 7772812.1 7606750.8 8654854 7279844.7 7723803.1 6343425 5375876.1 8264972.1 8051366.1 4687704.4 5877730.6 6948882.5 8044771.3 7408680.3 4808364.3 8377526.8 8867139.6 4330967.8 5811367 9189552.9 7975531.5 7532992.8 4027098.6 5254770.6 4712715.3 4828834.8 4020942.3 4158494.5 2680386.6 8935380.9 5316302.2 11085850.3 5944336.6 3835958.9 3760221.3 7471847.9 4540954.2 3676468 5937123.6 7920529.5 8102828.9 8194759.1 8055722 7571624.6 5529698.9 7563389.6 5180799.9 6104653.5 7365503.5 7436016.9 9376883 5312636.6 5947843.8 7226401.5 2862100 7954964.7 6351101.1 7292746.5 7651692.4 6942793.8 7477689.5 12422165.4 6184724.3 6816479.6 6260308.7 5936290.8 5476935.6 7652555.8 4900783.4 6373516.1 2575625.2 3780509.1 4024226.5 3844316.9 3253528.7 9781883.7 5403990.6 8102997.4 5848949.5 6428965.7 6068254.5 5248517.5 8074117.9 6134127.6 2934394.5 5770649.9 4922752.7 6232996.7 2879963.2 4661756.2 6849302 5280202.8 7744523.8 4722104.3 9113288 7303929.3 7628647.9 5231452.3 6510603 9520731.7 8619921.2 6662962.7 8825811.1 5902380.3 8495126.5 6043403.9 6307615.6 2994201.9 8604587.1 8544441.2 7076490.5 7826675.2 2502251.3 5870434.1 8829994.4 6763145.2 9399447.7 5733244.6 3960846.2 3920460.1 4131728.1 2319122.1 4427788.4 4935866.3 4051696.6 2826060.5 4992297.8 1888348.6 6919304.4 7942823.7 3022263.9 2236198.8 6901509.9 7373164.6 8247867.1 6047699.1 2996763.8 7154942.3 7593670.3 6162610.3 7700067.8 4810455.4 8196658.8 8514125.3 7572619.9 6492931.8 5006159.9 5244008.4 5077998.9 5132378.3 5674771.4 5129691.8 5837270.7 5463587.5 7154168.3 8132732.3 9038218.7 7340046 11276215.7 8349965.1 8717902.4 5404858.3 8550682.5 6931886.2 4579105.2 5281615.4 3276747.9 9119154.1 5279448.9 8911050.1 5628317.1 323.9302_290.4 - - - - - 323.9302 290.4 4 323.9313_17.6 395461.6 211243.7 139270.4 353211.1 268397.5 140551 201570.8 61342.6 221327.3 163860 212187.1 190675.5 276998.7 269324.1 253937 271108.7 89021.5 229258.6 254035.7 229808.5 220351.1 242259.8 266172.1 331370.7 221459.1 172016.9 177278.4 201326.4 207953.4 210220.8 283313.2 257084.6 272531 213617.7 249436.7 234820.7 256878.3 287283.3 244627.4 438326.2 497851.7 372170.4 356299.4 386957.2 352409.3 429346.9 406341 423396.2 946582.5 300698.2 316716.2 1213470.6 262377.2 200017.6 276499.7 216621.1 299783.5 285428.4 311484.1 264871.6 288709.3 320702.1 170787.9 355428.3 289138.3 328490.7 245605.1 217060.1 160420.9 266193.5 240160.5 251563 285392.4 274798.9 252021.8 202373 237946.4 257963.6 253120.4 269096.1 279736.2 244389.6 235631.6 264767.3 289211 243683.8 273574.2 226731.2 286984.8 257334.7 259324.2 300023.6 307705.8 244854.2 285594.5 286502 260406.7 244568.8 262423.6 237954.2 309510.9 191789.7 238099.4 183483 320900.2 289350.7 405702.7 302422.9 310233.7 142011.7 193504.7 273614.6 318866.4 286190.5 179286.3 393374.3 318834.3 343936.5 305835 588210 112310.8 376739.9 322623.4 170694.9 227813 342436.8 310422.5 370097.2 298179.7 335419.4 201197.2 691491.4 225688.3 289219.1 233583.9 224552.8 132470 548627.2 347470.1 289074.7 251113.5 299586.6 244112.7 313166.9 350656.8 171425.4 137431.9 49289.7 51541.3 256382 239907.3 251728.8 192270.2 206169.4 201960.2 253543.5 202519.4 284246.6 340950.3 295984 255127.9 295071.6 286555.3 287324.4 231368.5 227769.9 338489 306163.3 262592 231201.9 277915.8 280614.4 190708.7 1196250.6 220294.8 227610.1 184181.4 255237.1 241878.1 167299.1 220297.1 243546 284690.3 269055.7 247591.4 256674.5 242948.7 241002.2 277696.9 243498.8 256538.7 281848.4 248427.8 284668.3 286509.2 252683.9 254511.6 271828.3 277074.7 320669.4 126062.9 205524.2 96420.6 285044.5 229666.9 213207 138965.6 101421.9 383580.7 62568.7 310151.9 358313 277158.4 254173.9 155954.3 313102.6 252438.4 424359.5 294631.5 286623.3 298757.8 279675.4 213569.9 206721.3 197459.8 236897.9 241963.1 269391.7 318375.2 271388.9 285560.9 236494.7 261736 256426.5 679803.1 459307.8 405762.9 249799.9 250221.9 314942.2 356626 294115.2 245561.3 184871.4 346600.5 338267.5 364310.2 323.9313_17.6 - - - - - 323.9313 17.6 4 323.9654_68.1 6024576 2826335.9 4641600.6 4816077.7 6149797.3 5914481.5 7806721.2 5770511.4 8232307.2 7654774.1 4945980.5 7328165.9 5875795 6804119.3 4988942.5 7789342.2 5988555.8 8025449.1 6751410 7552560.9 8749584.4 8593394.2 6356114.6 3554596.5 7954595.4 5472829.1 5329188.6 5652038.1 7869128.2 4216939.1 7711985.6 6144178.3 7079891.8 8472227.8 8738039.6 6750058.1 6788726.6 8405235.2 7656692 6819368.2 9563095.5 5276869.5 6195824.3 6583425.7 8565073.6 6874260.9 7786639.7 5845201.3 5896494.6 5881647.5 5354943.2 3800501.7 3967410.6 4110992.7 7837314.6 6042163 6935330.1 6187726 5395396.7 6109548.7 5611273.4 4431137.4 6846955 6597661 5392406.4 7979363.3 6833514.5 8094081 7654535.7 8835004 4793239.9 7032646 7593318.2 7228329.4 4315603.8 4046671.5 8370100.4 6852363.6 7568228.5 8051422.4 8263792.7 7101797.1 10038396.7 7038230.4 6608249.7 7080932.4 7774443.1 8474858.2 7056604.8 7350017.1 9046130.7 7530511.8 6568638.3 6743905.8 5856711.5 7972884.5 6503829.7 4871825 5195152.3 5275255.3 4954385.9 3300977.5 3271915.6 10933945 7354532.1 7571280.8 7448502.3 7811074.3 6731193.6 7523253.5 7788680.2 7069611.1 8940787.5 7300307.6 6315142.3 8118911.8 7220193.4 6046040.5 7089235 6289318.9 5687668.7 5719497 6487342.1 5233097.2 7839226.6 7122440.9 10642810.2 6961070 6071589.7 5923279.7 6963952.1 6906498.7 7065927.5 4871043.4 7053592.1 7189746.4 6554529.5 0 6644633.4 7666736.2 7118577.7 8514153.8 6189080.8 6085628 8387066.5 6908769.3 4949121.6 5449012.5 4606730.2 4486812.7 4714383.5 5517308.7 6157425.8 7983744 5457952.4 7135844.4 6466760.7 6354412 5842484.1 7469723.6 6661534.5 7706004.8 5898874.6 6003576.4 6753091.4 8796262.2 6486440 6061897.7 5651568 6475083.2 6263689 7953705.7 7898294.8 6186578.5 5182808.2 6675841.2 5294149.1 9157527 7220096.5 7430787.1 6427810.3 8300143.1 5832326.6 7801640.9 6550116.4 5692174.6 13096899.1 7454019.5 10091048.7 8252734 8298049.9 6770854.1 6893073.1 6584607.3 7752898.1 8040409.1 6927800.2 7172839.4 5150427.1 3551577.2 5723718.6 5495877.7 7573926.3 3082610.4 8253820 10286331.7 6926787.9 4482091.2 10691315.9 6650455.8 8441740 7904988.7 5207858.5 6678859 6742640.6 7991311.5 7170573.1 8865206 7761735.6 7865814.4 7691571.6 7295943.7 6740639.1 5777997 6467823.5 6779611.7 5318763.4 6510146.5 6369748.1 8240520.4 7265786.7 7775672.4 8312714.9 7664468.2 4377440.2 8658637.3 7122737.2 7787078.5 7448731.9 6048910.3 7775966.3 6333403.4 8038984.6 6123949.8 5781796.9 5695206.8 7705855.4 323.9654_68.1 C11070 MC-7181 M+H-2H2O Unique NA 323.9654 68.1 4 323.9866_61.4 9086170.2 0 2769411.3 0 5267487.8 6641677.4 5282262.1 4029010 5773976.7 5774650.4 3880191.4 4205892.2 5330618.6 5772582.7 4509819.2 5884510.7 9063945 6761807.6 5770477.3 5071906.2 5624459.9 4974161 5059129.2 7150704.8 8291865.1 0 0 4164065.1 6658452.2 11809791.9 5449876.4 7924630.5 5300264.8 4749440.5 6258100.1 5119788.9 6435284.2 6000547 3146604.5 6050147.3 9494624.5 7404349.4 7642123.8 7453111.1 6058318.3 6338615.7 7264392.5 9063567.4 1774442.4 1793842.8 14160225.4 0 1872783.6 2327163.7 6624978.4 8429451 6362680.5 6420667 8138511.9 6905976.5 7291472 6003377.7 9651013.7 4834650.1 5661109.3 11131893.1 8822404.7 4989054.9 5585343.6 7930377.7 7889189.1 5574794.3 6754139.6 10409233.1 2697680.2 2248729.1 7381829.4 4909349.4 6383275.7 10061899 6073113.3 5304985.6 9637899.6 4571908.1 7939286.4 5260962.9 7191354.5 5641709.1 5586529.3 4527863.7 5650061.5 6444642.5 4385012.7 7639655.1 8036585.4 4665331.4 5293513 1536030.9 0 1158753.6 0 1483107.8 0 3615622 9869065.2 4557931.4 7246532.4 6425980.9 10054731.8 6552109.9 6286213.2 5004491.1 5358129.1 5481221.9 8581867.1 5516117.8 7378867.9 3974033.3 5487528.7 6359829.3 5206730.4 8817274.4 7165102.2 1938533 7375645.4 7716811.1 13063242 4224037 5445873.2 4670438.5 4468352.2 5659374.6 6872220.8 8868880.7 5971427.6 4227729.8 4252041.1 0 4765975 7190259 6077853.3 6365921.5 4456855.8 5321620.8 7733419.9 6624471.3 0 2238553.2 10371154.8 2316601.6 3863564.8 0 6143814 3940184.8 7464884.3 4197542.3 7632958.6 4019463.9 5091036.3 8236229.2 7455579.5 7126244.9 5943004.6 7584330.5 12082586.8 9777379.9 6830457.9 5900323.7 3810891.4 5277105.5 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0 0 0 0 0 0 0 0 148893.3 0 0 0 127745.3 0 0 0 158739.3 0 0 0 0 0 0 156185.8 0 152771.8 155496.5 153516.9 171052.2 170342.5 173440.4 0 203847.7 0 0 0 142691.1 0 171847.5 92170 144577.3 0 0 0 0 0 0 117807.5 0 0 0 0 0 0 0 0 0 0 0 0 0 155000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156723.5 149459.2 0 0 0 157967.9 0 0 0 0 0 119551.9 110149.2 148674.8 0 0 127628.6 0 0 0 179183.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159283 103302.4 0 137204.8 146894.6 0 0 128778.5 0 0 0 0 0 0 113907.4 0 147950.9 0 130380.7 143376.6 0 158473.8 0 230084.2 0 0 0 0 0 0 0 0 129354 122755.6 120305.2 0 324.8934_17.5 C14365;C14366;C14573;C18116;C18117;C18118;C18119 23345-Pentachlorobiphenyl;PCB 106;23456-Pentachlorobiphenyl;PCB 116;33445-Pentachlorobiphenyl;PCB 126;23434-Pentachlorobiphenyl;PCB 105;23445-Pentachlorobiphenyl;PCB 114;23445-Pentachlorobiphenyl;PCB 118;23445-Pentachlorobiphenyl;PCB 123 M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;NA;NA 324.8934 17.5 3;3;3;3;3;3;3 324.9057_58.8 2087451 859206.1 1630484.8 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25422965.7 30682970.1 30584250.5 59187680.2 86407461 58010974.4 81030671.8 69053855.6 111120313.1 92513603.3 75927031.8 63150437.1 74655849.5 65958489.4 90299349.9 64815593.7 82632816.3 54936195.9 58786736 79318955.9 66746075 81347384.6 85153560.5 30991874.9 80088726.2 76075454.6 81739470.7 61361801.5 53996277.2 55647996.4 57593442.3 72775467.6 81898725 75611840.1 76367680.1 58754181.3 54703763.7 243803411.3 61525730.4 83165481 68376847.8 73309361.9 61860965.6 64935744.8 74925231.2 80241759.6 38300588.2 38308185.9 27244599.5 7086135.7 30559096.6 0 61763639.1 50377949.1 97180418.1 59958135.2 97600686 48113062.3 63099800.4 118880543.4 95749231.9 100319501.2 90099111.1 93811140.4 119070494.2 108037562.4 99534471.6 76878915.7 57372046.8 78391693.6 63906005.2 84094123.9 66543092.3 21636384.1 3802670.9 75642667.4 98473850.4 58981002.8 68299117.2 97123340.4 97668469.7 75224512.7 62653437.5 83350646.4 48821283.6 73367690.4 52767373.2 64114791 54257514.3 94492514.9 66957906.1 56756564.2 73657873 60544485.3 78730918.4 59900659.8 29526917.2 34018966.9 4322594.6 5344472.3 14150989 16393619.6 78791257.9 87548675.4 67105456.4 65318330.4 80297285.2 69331032.8 54405066.4 105573358.1 85892829.5 94238848.9 84020859.7 76020469 82429877.2 82498560.3 77491518.9 65023776.8 79896811 79250358.8 87950550.1 90055054 16777400.6 16239912.5 84841223.8 71040048.2 96338738.5 62415637.6 56225784.5 80025356.9 81351071.7 44816637.9 66584376.9 73102009.9 131481394 80301541.5 67542039.4 45750422.9 86991152.1 95048103.9 66931306.1 109635984.2 62100173.9 11734873.8 11130137.2 5861376.2 86551589.2 324.9901_61.3 C18982 Endothion M+2Na-H Unique NA 324.9901 61.3 4 325.1123_88.7 1270852.7 1368888 1528729.3 1055672.4 1037432.4 872500.4 2555991.3 834345.4 1150718 12090992.7 905058.4 1103969.1 1006067.2 1020776.6 857234.1 952412.1 886997 1146376.3 1070409.2 1189455.8 869719.1 899245.9 3433922.2 1098349.7 883471.4 1654916.2 1409092.8 1139068.4 1054602.5 0 1108361.3 934388.5 1103396 1447320 1730895.9 1064586.6 0 888129.2 884679 780228.6 900756.2 936475.6 918942.8 1921652.4 994480.1 964242.6 886808.9 957897.8 0 0 0 2517200.8 4799134.3 4871217.8 229421.2 219050.2 1016930.9 1689370.3 614810.3 1225211.5 705250.4 2028882.5 2893457.9 521956.2 649603.3 3595084.4 795183.4 1333020.4 771594.5 1559270.4 0 0 1306232 511413.4 2444114.4 3901254 0 0 622039.4 391046.9 662059.3 218990.6 1141506.3 119802.2 101143.6 57721.6 809625.4 290571.2 679797.8 421565.8 0 194014.4 443657.3 6160369.6 413604.2 451174.3 3453047.3 2185480.5 2246777.5 2223996.7 2164289.4 3113530.4 2277768.4 464556.7 593455.2 1205302.6 331368.8 1419867.3 376103.8 1406679.6 1672784.5 1085736.1 1177226.4 1794665.1 0 663451.1 1568998.3 3156904.3 911944.7 252964.5 766593.8 0 655567.5 2672646.7 295459.7 805981 3004550.8 1499854.9 0 990813.9 231590.5 1334837.6 572395.1 333651.1 134258.4 1710055.4 1038869.8 0 479749 174200.1 1429399.1 285240.1 1291576.1 302732.2 1472454.1 1789609.3 3025656.1 6927385 0 3374063.7 4733624.8 0 720451.7 0 603077.9 366324.2 187567.8 1394899.3 616070.7 81884.6 875185.9 289282.4 0 230617.2 0 491429.8 170190.7 1546592.7 1370985.5 398753.7 390719.8 1786184.4 462637.3 4213863.5 0 63669.4 3491452.7 817063.4 232419.6 403617.6 578101.5 4522941 854827.6 864161.9 4762489.2 756857.9 614243.6 466809 1223087.1 512977.2 433799.9 249683.6 871239.4 5824558.4 2075570.8 385402.9 2875709.4 0 2485681.1 5547431.8 3353820.9 2917951.1 0 771936.2 1802276.7 0 1337004.4 378853.2 4562110.9 0 1091887.1 885547.6 956290.7 713595.4 289716.4 856549.8 0 851391.5 962732.6 0 0 1880626.4 3130630.1 0 1108914.6 2604973.2 0 3352723.7 0 857370.9 161652 1628851.5 277125.4 0 0 382926.9 3499429.2 1815042.3 1057521.9 0 263170 0 1929004.4 1735463.9 1619910.4 953386.1 942389.7 325.1123_88.7 C04333;C04420;C07366;C19267 Bis-D-fructose 21:21-dianhydride;Difructose anhydride I;Di-D-fructose 12; 21 dianhydride;D-Fructofuranose 12:23-dianhydride;Prazepam;Levofuraltadone;5-(Morpholinomethyl)-3-(5-nitrofurfurylidene)amino-2- oxazolidinone M+H;M+H;M+H;M+H Multiple NA;NA;InChIKey=MWQCHHACWWAQLJ-UHFFFAOYSA-N;NA 325.1123 88.7 3;3;3;3 325.1347_69.6 4287527.1 4995165.5 6260193.8 0 3073284.2 693323.8 2775673.8 1187162.5 655054.7 1557865.5 0 2309153.7 3370556.2 2689116.4 1175046.2 10685776.1 9678565.1 3278226.1 4643386.7 2594613.8 6873629.2 685502.2 2182424.7 3299256.2 2099228.9 3241584.1 2412551 2526282.3 874003.2 0 2721232.4 3143545.9 4022628.2 5873767.3 1496072.9 3098753.5 3360713.4 3522436.2 673783.2 2788133.7 4825173.4 1611299.9 2378612.2 1990743.3 3381524.1 675131.4 1294076.5 1571313.9 0 0 0 9722136.9 5926887.8 8242663.9 4185344 1033533.7 1061525.4 3319596.7 1008547.9 1552109.8 1393371 1525962.7 1272994.4 4106743.9 1420806.8 1060895.1 1001664.5 3561015.6 2313840.2 1268547.1 0 0 8005260.2 1182257.6 5982764.5 4376576.5 0 2254701.4 3185886.2 1387693.6 2790444.6 2695054.1 3962747.8 1830852.6 1124537.1 909268.2 1778178.9 1774924.3 1531433.6 2154782.4 847205.5 4096755 5200448.6 2057432.3 2975905.3 779033.5 4662472 3947896.9 0 0 5615171.5 0 4804110.9 186367 5130620.2 2082737.7 322053 2050455.1 4478058.6 3018701.4 269945.8 7974673.2 477287.2 3535134.6 0 3489621.8 3556600.4 1782498.8 4088613.3 932324.3 2377560.7 0 5420620 2915993.2 2898204.2 4734992.9 804026.4 2172728.5 0 33426.5 1578447.8 5530426 421165.9 1554258.1 0 5274740.3 994899.3 0 3721873.8 3100493.1 5286327.7 3318510.1 7039709.3 3984989.8 3043092.8 578089.3 5642297.7 5808414.5 0 0 10782833.4 0 2902681.6 3239920.2 646846.7 2704790.5 2423397.5 2236068.9 7375818.9 2448356.3 2194017.1 1514549.3 0 3065110.5 0 1310160.3 3954686.8 2560663.2 0 2345128 4242826.2 1443667.6 1699513.9 6805591.2 0 2577852.7 832834.4 1626816.3 4383815.8 2696221.5 2431025.6 6283813.2 694765.7 1087869.3 779860.3 2638503.7 3340744.6 5108764.2 5372701.6 1420922.6 2442292.7 2368229.9 2624693.8 692339.1 1791795.9 4066279 5893673.7 0 0 7447458.6 0 0 990427.9 1965457.3 924884.7 3085909.4 685856.9 1163671.8 3564293 0 5271392 2702672.6 817633.5 2859179.1 950512.1 2708159.9 901616 1073939.9 2744700.6 838132.3 2741062 5932756.1 5050897.7 0 778345.1 1767760.4 0 2970221.9 1517891.5 823218.8 761405.6 4416930.9 3898186.2 1216697.6 0 5217561.9 6308639.9 1871515.2 5665702.7 1406185.8 1845284.3 1886882.6 2390011.9 0 8382716.7 4994405 4438347.1 325.1347_69.6 - - - - - 325.1347 69.6 4 325.1599_231.4 309114.7 859686.1 945119.9 578261 601507.3 728728 559132.4 178344.1 461931.5 297651.8 270211.6 506008.4 974046.2 323241.8 738917.1 412632.5 439172.1 778569.6 340810.5 1163525.8 895346 397961.6 455041.2 436720.1 483931.8 0 0 188030.6 1144243.9 350100.8 495536.2 465018.6 366437.8 705905.1 809865.1 0 314570.9 432474.1 682588.1 663533.3 475726.6 743540.5 436414.1 551682 662811.1 410227.6 368790.3 926865.3 0 0 0 743613.9 725456.7 744615.9 386949.4 385923.1 392529.2 404877.3 511471.3 533540 675093.9 779746.4 1023672.7 447475.7 1095547.8 691956.3 604886.3 595371 1104757.2 1324942.8 423145.1 465247.5 507036.3 887623.4 547982.1 0 295202.6 872365.9 700988.9 747833.2 515674.3 1184418 1189793.2 334253.9 294951.1 485901.7 507113.8 551733.1 614593.6 351750.9 437517.8 254613.7 347695.5 353802.1 361020.9 485659 483627 0 219985 478729.9 673888.2 0 0 557707.6 908123.8 652143.6 559294.2 1040243.5 409250.8 1151799.5 925493 284155.8 1198558.3 686849.7 682741.4 571326.6 300221.3 0 290542.6 441685.2 308487.7 661259.6 457269.9 134898.3 452501.6 191350.3 932999.5 565827.9 285233.1 702728 471136.1 744088.8 630313.3 552296.7 338233.8 419170.9 468942.2 661165.9 436034.6 145115.2 684286.1 574042.2 501487.9 372316 812041.6 614269.4 0 361672.4 0 325960.7 0 0 400285.3 464685.7 447786.4 323141.2 247805 430007.7 112426.3 816626.5 508170.8 420493.1 383279.3 242564 0 651872.7 296056.4 531789.3 0 580607.9 486873.3 508204.9 671358.7 0 0 505282.9 962626.3 1616857.4 816591.1 947351.2 469253.5 249204.7 384202.3 319297.7 647422.6 627400 457235.5 766758.8 879550.8 608571.6 449486.9 741648.1 767853.7 595922.3 698521.7 653431.9 457837.7 0 0 398336.8 243564.4 0 490253.3 529634.9 856343.3 445346 769619.7 665511.7 1321088.7 569772.4 762236.5 696177.9 996888.2 1116744.5 1048499.5 374613.3 1202207.5 588316 507037.3 571594 910495.8 863404 518328.8 0 688228.5 577240.8 0 718282 569823.4 355706.7 462381.6 356133.1 460670.5 449143.4 0 439174 349214.4 398410 355876.6 295636.6 290645.6 241774.4 328424.2 0 0 488426.8 284846.8 325.1599_231.4 C17981;C20353 Istamycin FU-10;2-Deamino-2-hydroxyparomamine M+H;M+H Multiple NA;NA 325.1599 231.4 3;3 325.1605_154.8 304142.6 1097721.2 183038.2 721121 487700.8 229376.4 395208.8 86800.4 616099.8 674145.6 667076.3 249984 313717 242818.2 320752.2 167570.4 341068.4 527145.9 249568.1 323355.4 389119.1 561621.8 247901.7 570549.4 425989.5 0 0 373225.9 667353.8 541280.4 412742.5 326622.2 298712 201477.9 646915.4 0 343092.2 461201.8 282753.4 479559.1 354535.7 201397.7 186254.9 779711.4 566147.6 326566 587027.3 345579.6 0 0 0 213304.1 29569.9 273651 373838.7 265580.5 423874.4 546004.3 647731 466370.5 396756.6 417489.3 513421 403293.9 441581.8 413335.8 400262.5 329612.5 741119.4 758265.6 460687.1 0 313779.4 622555.3 0 0 171594 441165 397763.5 335750.4 420238.2 469031.9 640478.8 648161.9 395056.7 459632.1 324944.3 338423.9 382737.4 169243.3 456660.5 330682.1 479899.2 384326.6 247729.5 345505.4 312881.4 0 0 1323822.7 1051844.9 0 0 285719.2 399668.5 490038.8 394344.3 589116.4 517460.4 432844.6 503339 387163.4 664293.1 255112.2 265211.5 362629.6 193152.4 0 773025.2 361275.2 178444.5 0 650356.1 0 186049.5 556287 329992.6 682394.5 0 392536.2 134502.3 527909 539675.8 345321.1 281435 375415.2 391945.5 146502.6 359515.8 458494.4 611798.3 408345.4 315058.5 484826.4 434628.4 443783.2 0 0 0 779027.6 0 0 204594 251109.4 479402 235519.5 116899 189509.3 171593.8 735847.9 376602.5 655157.8 255438.4 443129.1 0 628277.2 390026.1 173591.9 0 394333.7 441188 168206.6 426704.8 0 0 372539.7 425630.5 750618.4 342530.8 354980.4 278617.7 464110.1 206158.3 603522.4 255460.7 394809.6 798730.3 926801.9 598314.3 402520.2 210346.6 526278.2 215687.7 506856.8 397390.6 525542 0 0 0 0 0 0 648907.3 462010.6 735352.5 816714.3 539938.5 312386.8 515390.2 0 468197.4 461276.5 633604.6 657697 522716.8 318674 410782.5 576997.4 417275.6 635493.2 504815.1 504658.6 0 0 357580 502154.8 0 238701 250580 283000.7 480617.6 462251 499260.9 298488.8 425144 359724.3 172010.5 367076.6 401501.7 165872.3 644716.6 516796.5 87837.3 0 0 0 144097.9 325.1605_154.8 C17981;C20353 Istamycin FU-10;2-Deamino-2-hydroxyparomamine M+H;M+H Multiple NA;NA 325.1605 154.8 3;3 325.1612_84.9 3092413.3 2171285 1436249.2 1002467.5 2856072.3 1719639.4 993066.8 1075152.9 1095212.3 1072995.1 1490514.6 1449187.7 1478227.2 2048560.7 1683220.8 1013052.4 1169909.3 1979971.9 1009148.7 1152518 1104038.5 2684148.6 1240170.4 1239244.3 1046045.1 0 1122622 1735203.4 4382393.6 2107285.5 891249.3 2691349.6 1303534.5 1091644.7 4191640.8 1501953.8 976568.2 1104874.6 2530537.1 1378073.8 2475104.3 1471349.8 1809960.4 2058940.5 2044972 2915775.6 2249002.8 2273601.7 1339265 0 0 2205015.4 2893707.2 1657325.5 1485741.5 1737346.3 1498583.2 1102252.8 2222578.7 1239115 1352763.3 2269804.1 2219293.3 1587524.3 1507662.3 2722529.8 1302013.6 1258023.2 3092433.2 1868467.8 1682767.5 0 6087620.4 1097637.3 1121302.1 0 1279699.7 2403488.9 1157980 1691233.7 2778303.9 1965265.2 2751216.2 1623628.2 1679043.6 1463251.1 1151857.3 1858186.7 1642334.8 1208437 1592399 1406480.2 1593763.1 1134434.6 1713098.9 1359091.5 1651231.3 2422682.5 0 1455550.8 1820834 0 484104.6 967634.4 3107078.8 1211723.4 1495248.4 2090844.1 2090712.7 4410611.4 1508192.6 2605100.2 1627103.3 1460665.8 1726237.8 1922894.5 2603695.4 838430.6 1620197.3 1186608.8 1516600.4 1846033.8 1238752.8 1996290.2 1143460.3 1372726.5 1900775 1093246.4 2435069.3 3077903.4 1467306.6 791421 1613133.3 1689334.5 1980536 257698.3 1102211.6 1097892.5 1055159.1 2555543.1 2160742.8 1665987.8 1736283.5 1429092 2423282.6 1950658.3 2991310.6 1767469.6 0 1877838.5 4859988.5 0 1925695.1 1289186.4 1814993.5 790559.7 916639.4 945355.3 1430757.9 1369701.2 1132774.8 2181039.5 617513.6 1022029 0 4070713.2 1618947 2724846.7 0 1069890.3 1355800.9 2390078.5 1248261.1 2054824.8 0 1895048.2 1544242.1 1068274.9 2087278.9 2597289.7 1487908.4 2589046.2 1439871 1265533.9 1750269.6 1221899.8 1551038.9 1962360.5 2998099.9 2583146 1425888.6 1970977.4 2310451.8 1178696.9 2068625.2 2585589.1 1822558.9 0 0 2222659.1 0 0 1235723.6 1745998.9 1915899.1 2026107.5 1114615.4 2012176 992621.9 3390485.4 2160563.8 2700210.4 3261957.8 1548964.8 1841745.7 1493969 1939857.5 1744061 2768095.9 2404502.6 1260340.3 1924191.4 830787.3 0 1984994 3035453.2 1684713.6 1878882.4 1896121.3 2801333 1084874 2732303.9 1790634.9 2030931.2 2104919.6 1046422.6 2363043.1 1927043.1 1218012.9 1929294.7 2567370.4 618827.7 541042.2 723001.3 4241.8 934289.6 588598.8 325.1612_84.9 C17981;C20353 Istamycin FU-10;2-Deamino-2-hydroxyparomamine M+H;M+H Multiple NA;NA 325.1612 84.9 3;3 325.2739_25.1 1486460.3 0 0 0 2275039 1534953.8 1495647 1903952.6 2261133.9 3316033 897577.7 1970731.7 658842.4 0 1617271.3 836546 1753916.8 1516886.7 588941.7 2320978.1 2217844.6 3141132.5 1398497.3 2095767 1584134.8 0 0 0 1848251.1 309771.9 1363340.4 3215544.1 1577380.4 1089078.7 356955.6 888891.8 753684.3 1546395.6 2634812.5 1525789.3 1307996.5 2057495.6 1734424 1976235.9 3265400.9 1079114.9 1574712 3297178.5 0 0 5003339.1 0 0 0 1371669.1 258225.8 2966323.6 1668013.7 1305722.1 893693.9 2561440 2861535.3 972458.1 2885634.9 1047745.7 2938218.9 1526011.4 847660 1602666.4 2997435.9 1300387.6 604676.4 1610323.3 1470229.3 0 0 769655.9 1813237.5 2377324.9 1968023.2 0 1033284.4 2476056.1 1192989 3123442.9 648824.6 3027331.7 778104.4 1707693.8 1809811.3 2509806.5 880863.8 1704393 1458220.9 1242343.6 1897785.7 2445853.2 0 4810864.1 0 0 0 0 2432098.5 2611004.3 1245440.9 1404236 586114.5 363621.1 2031943.8 1123254.8 2023315.3 1516327 690687.3 0 680546.3 2113889 156024.3 2434936 4005635.6 1473343.3 2396694.2 1851637.4 0 2570399.8 4058354.8 2077102.8 1898383.1 1418496.3 1642976.4 1793556.7 2247186.1 2711406.3 3151640.6 2063341.8 1453426 610908.7 0 2233101.6 1231983.7 1016504.8 1852321.8 1064264.5 627700.2 2075821.3 3317633.6 0 0 0 0 0 0 1748687.3 681800.4 1271274.6 516380.2 2168045.9 2136565.1 1515841.3 1016421.6 1266810.9 1965442.1 1041566.5 1873336.3 2046623.2 3259312.6 1894603.5 895825.8 3909772.4 2161089.5 1896600.7 603610.5 631735.8 0 0 0 0 1547463.1 1795799.4 0 5306263.1 1600133.9 865433.3 1257260.7 0 1862551.4 1055064.2 2802993.2 0 2427391.9 1634116 2420228.7 1197930.8 1680104.3 2575295.1 1775701.2 0 0 0 0 0 0 1558450.8 2705003.6 1533722.9 2056689.6 950872.9 2104271.1 1547206.1 0 1756031.3 1513234.5 1405852.4 1596135.2 2294160.3 612152.3 5795782.9 0 1620753.5 1986179.6 1278838 1168902.7 0 0 2737466.4 2059583.6 1914601.7 1626529.9 0 0 0 0 2446889.3 0 986021.3 608052.6 1158813.5 3393041.6 1704459.7 2286819.7 2217576.3 1414994.3 704489.7 0 0 0 1297529.2 325.2739_25.1 - - - - - 325.2739 25.1 4 325.2919_20.8 0 0 0 0 556410.7 0 647190.7 8051.5 2353930 1480512.5 1201096 549432.4 228372.5 168621.2 467863.1 131248.3 304137.9 1188376 1194294.7 798601 2237167.6 260822.6 260952.6 86913.1 213194 146373 93237.8 247968.9 1486578.6 282408 1561005.8 150741.5 1698149 362636.9 318408.6 493156.9 878369.8 415929.3 1546731.5 739895.5 428260.7 710025.3 1389959.3 579734.6 3061187 2608638.2 1356029.4 4472326.6 112368.7 0 79227.8 217292 133469 200840.3 1014632.3 226620.2 358271.5 392087.9 396517.3 314031 388322.3 5228515.7 240831 1241918.6 436144.1 2448068.6 512139.7 1180984.4 887393.3 2518698.1 3006618.8 1517169.3 1495006.2 1085277.9 185951.9 237087 171674.1 1694560.9 993004.1 2090298.9 1902178.1 486050.9 288040.3 425545.8 624139 149090 313559.1 676861.1 510434.4 668750.2 328352.6 376541.5 282781 425550.3 421930.3 238254.9 1651452.5 350337.1 350736.7 57505.6 590836.4 47773.2 56108.5 1051435.5 95132 62954 2636173 1445665.3 961123.7 309718.1 80699 988160.4 1506318.1 1499615.4 3518323 1077315.7 254529.9 638006.3 524141.6 109515.1 57768.5 2770940.5 3472851.7 138391.8 729467.6 119464.8 804353.5 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1104590.6 218723.5 1854048.5 454707 0 309827.4 232234.1 261582.3 325.2919_20.8 C19642 5beta-Cholanic acid;Ursocholanic acid M+H-2H2O Unique NA 325.2919 20.8 4 325.3104_25.2 0 0 0 0 3797872.6 1517235.5 682494.5 7533480.4 6995170.7 3071529 757213.3 6571604.4 185029.4 14880.4 2414031.2 33245.5 0 543662.5 3359103.9 0 259353.4 462173.5 175181 0 1076315.9 0 0 3805495.8 737044.9 1218180.4 51134.6 572008.4 2048645.4 1086974.4 0 194717.9 136336.1 218765.9 1211432.4 411732.2 0 773068 871987.2 191658.3 894683.2 2430503.2 525870.1 1409656.9 0 0 0 0 0 0 1038031.4 626069.9 0 0 989195.5 629312.4 748005.4 0 447709 0 0 918345.3 0 653794.3 1323922.7 0 763721.4 1116732 0 0 0 0 0 726413.1 609215.6 694085.7 0 510013 513480.4 682754.1 386932.6 0 839772.6 0 1340346.1 1053612.7 491005.3 944156.6 2875760.8 1198910 7561501.3 2040582.1 839972.3 0 0 9418754.6 0 0 0 0 2055032.3 395028.4 48916.5 0 1288000 5786011.5 54322.8 2363583.6 2527942.9 3942578 1951542.4 0 798034.9 565064.7 193955.5 625536.3 1284361 3843091.1 236999.9 0 528132.7 150826.2 260815.1 654867.1 395402.8 948845.6 0 4403012.4 3273164.9 664365.3 0 0 0 0 752421.6 1271542.7 205389.9 1854714.7 0 0 795501.6 6675537.7 0 0 0 4223674.1 0 0 119037.7 0 0 0 271735.4 568229.2 2772106.9 0 854668 0 392859.9 549420.6 0 122072.2 0 855100.5 3201843.1 0 424140.2 0 1158471 0 0 0 501503.9 169616.1 274366.6 0 5882203.4 1539360.7 412539.5 5835944.8 0 108078 0 1390381.4 0 1008648.8 960760.4 0 1173938.3 0 0 813453.3 0 0 0 0 0 0 0 1470839.1 561766.3 1013061.4 857347.9 1811112.9 0 0 503405.7 1698153.6 1083480.3 1232909.1 1784273.4 309221.3 1005764.4 728645.7 419372.6 581806.6 3155137.2 816782.6 0 0 1588037.6 1168994.5 1219056.9 0 1165575.3 803591.3 999129.5 12041455.3 767978.6 1133217.6 0 1122777.9 637291.7 1021010.9 1254290 1393556.5 998691.8 665909.8 0 0 0 0 998554.9 325.3104_25.2 C13860 1-O-Octadec-9-enyl glycerol;Selachyl alcohol M+H-H2O Unique NA 325.3104 25.2 4 325.321_24.1 0 2297085.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6834431.6 0 0 0 0 0 0 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5567936.2 2073650.5 0 2139964.3 0 1705627 0 0 0 2334307.5 2982734.1 965834.4 0 0 1841356.4 1445125.8 2592088.6 2752363.2 5373988.2 3686991.3 1755431 3761621.8 2359588.5 2496674.3 3197985.3 3230945.9 4034687.8 2796201.2 6300273.9 3718031.8 2396558.7 2384047.4 3631605.6 0 0 3229962.4 0 1365850.9 4371188.3 4939250.1 0 0 5304038.5 2224322.6 2470924.2 2507290.5 0 3117338.9 3141536.3 2097131.2 0 0 2703171.1 1469267.3 0 4250052.1 0 0 1869251.6 5400402.7 1561447.2 1561144.3 0 5036503.8 0 0 2635356.9 0 0 0 1723175.3 0 0 0 0 0 0 0 0 4728327 0 0 2161435.2 0 0 2095360.6 0 0 0 3043843.1 2716113.7 0 4535374.4 0 2640087.7 2510379 0 3381658.4 2501249 1813695.3 5430551.2 2299236.2 3595181.7 2263657.9 0 0 3422797.1 2920531.8 6449509.8 1596662.5 1558354.9 0 0 2672241.7 0 0 5860444.3 1645207.1 2562158.7 5656965.5 0 2541789.3 3793358.7 3183920 0 2528664.8 0 2440943 2419059.1 4579217.9 3190960.4 4049720.1 0 2445925.6 3936603.3 0 847575.1 1293001.3 0 0 0 0 0 1978109.5 3566776.9 1740587.6 0 3295845.7 0 4004274.2 0 1830800.4 2154933 0 0 0 0 3094749 1998731.9 0 0 326.0396_49.3 C10147 Gerrardine M+H Unique NA 326.0396 49.3 3 326.1964_26 0 437099.5 0 0 0 0 5585681.2 0 0 0 1309467 4785365.2 0 0 1364327.4 3192720.6 664949.5 2739434.4 64463.4 4539149.6 0 8764003.3 15363084.9 4684042.4 7768779.4 0 0 7037700.6 10461488.5 2568054.3 2116952.2 83510.7 9765928.5 0 0 3255323.2 1189266.6 0 5372237.9 2125832.3 0 0 0 5099251.5 0 0 2459732.3 4926545.1 0 0 0 0 0 1875687.5 2573385.1 4128594.6 0 0 0 2191178.4 4041801.7 4262102.2 2712418 4535724 5829048.5 0 4233629.7 4384189.2 3765804.4 5144336.5 0 0 4759077.2 0 0 0 0 5780576.7 4908288.9 24405365.4 0 2713813.7 2178648.8 4494913.6 3667248.1 3202309.3 4789703.3 4467634.1 2889267.5 2512512 2707662.6 0 0 0 3337210.2 0 0 0 2683834.8 0 0 0 0 5902763 0 1005680.2 6101669.2 4338390.5 0 2851874.4 18559983 1399563.8 1984230.4 3245691.2 1396011.7 11999752.5 0 0 4536208.1 6031863.9 2325062 3550988.6 4332296.4 0 4008598.9 9099092 2475837.2 3984835.4 2477196.1 2276974.8 1123086 9223719.4 1070300.2 12189658 1456903.5 3437710.4 5895319.2 628499.5 1969651.8 2343903.5 2940607.5 1622259.6 5513358.9 1783249.8 3428618.9 2502446.2 0 0 2390515.1 0 0 0 3607908.3 5371760.4 2250537.1 0 0 5965866.9 2228865.6 0 1490479.3 7607795.7 1586594.9 1367699.7 2339492.6 4948686.5 3978165.8 11555070.4 1267692.7 3127287.8 3615844.9 4503946.2 4080520.3 0 0 521826.7 8418311.7 8353747 2234834.7 6509512.9 4343103.7 6961377.5 8040001.4 0 5173609.5 17385910.5 2908355.7 2553950.3 4821501.3 0 3057817.3 2307865.8 8302376.8 0 394589.9 5524035.8 0 0 0 0 0 0 0 4035500.4 12621663.2 0 1868345.1 0 12031008 3553519.8 5586498.5 8696275.4 10468341.8 1151434.5 4492532.9 850670.3 0 851965.6 3861000.3 899402 0 8807104.7 0 0 4138030.1 1000493.1 5745831.7 3620776.8 5855352.1 1406618.5 4395512.3 2657680.9 4100536.2 1987973.5 0 547486.3 3968412.7 1656444.9 5518375.6 1370058.9 5166603.2 5104923.8 0 0 0 2201729.7 0 326.1964_26 C09483;C09638 Inulicin;Cinnamodial M+NH4;M+NH4 Multiple NA;NA 326.1964 26 4;4 326.2169_23.3 5349691.6 9426445.4 0 0 420684.3 509950.3 119478 97090.4 1531760.8 5110390.4 19009481.3 858209.5 566080 75204 449305.3 162410.4 131370.5 299092.1 10457172.8 957018.5 673887.5 1663157.4 533814.6 18998500.3 132514.2 8822570.7 7330186.8 3053309.1 2177596.2 21831572.5 360011.5 355847.6 15086013.6 698406.3 546429.9 13103692.8 15770657.5 428928.5 0 913452.3 639001 1313667.1 141791.9 446833.7 5204203.6 1934330.5 438694.8 86871.1 0 5354085.6 12486700.1 15024675.7 0 16369294.9 890325.1 518800.6 172315.1 1045115.4 1996291.7 135244.2 1142554 14626202.1 1009556.3 67977.5 0 557576.8 116692 1149436.1 1741869.3 3616974.4 12156888.1 0 903919.3 2856143 12346026.5 13681898 894180 1742078.2 668738.6 446658.1 8345746.2 1308147.5 421476.5 902214.7 1192595.1 341600.1 1564001.8 286253.3 1106477.2 2825051.5 133559 12939893.9 668031.6 0 129148.5 0 0 0 12531883.2 16578210 10221766.8 0 0 1255310.3 1239446.2 796699.5 2660254.2 239720.9 2015057 0 0 881832.3 1349199.5 772724.2 23036442.5 814642.9 13166045 18956885.1 811210.2 1542529.3 385827 22872928 2087215.1 0 1260695 2856319.9 787572.3 701639.9 12607017.6 1003725.3 747417.7 5592992.8 1638114 2233007.3 1005153.6 4654053 1577053.4 956706.3 1606057.3 1379383.4 1029550.8 1132416.9 530446 1010080.3 1157972.8 1927922.8 0 0 10853075.6 10593741.6 3829749.6 0 0 10683932.1 1380918.7 266988.6 0 839981.8 658173.2 512709.4 667303.8 526474.7 11644194.2 1768870.6 24968610.8 838764.6 3039493.5 1434147.9 13884912.3 625729.2 1345359.6 727455.3 882438.1 0 0 18528631 18046969.8 0 2871715.4 390881.3 0 769364.6 2262272.6 0 1141342.7 619344.6 1378430.4 1293918.1 2304849.5 1509939.6 1111777.8 1292207.6 914024.5 1884958.1 1683471.7 879712.8 0 0 12394035.2 15945098.4 0 0 2356889.3 1190404.9 1214859.9 2191368.8 1824740.7 1696207.4 2161124.7 11815551.4 1096268 1340248.9 3505654 0 1277335.2 2568990.5 1797584.7 1777715.8 677815.8 2211157.3 1404869.7 1824180.1 0 0 2077418.1 1090545.8 27876400.2 1918116 1554049.4 817644 2926440 1226648.6 808827.9 794427.7 277742.8 2874318.8 2021544.3 1729824.4 18263099.8 1352731.7 769357.9 0 2851018.2 0 0 15363056.4 5878667.7 326.2169_23.3 C19691 Farnesylcysteine;S-(2E6E)-Farnesyl-L-cysteine;S-trans-trans-Farnesylcysteine M+H Unique InChIKey=SYSLNQMKLROGCL-BCYUYYMPSA-N 326.2169 23.3 3 326.2538_167.9 3556833 1926470.8 1911734.7 2472180.5 1268168.9 3227235.1 359968.2 1770258.4 2246039.8 1426006.2 1650470.6 1907926.6 1459238.4 3273458.4 2361885.8 3443441.8 1922203.2 2481578 803863.1 2216568.3 3118345.8 1141327.3 2184629.4 1960101.7 3362747.6 2491148.9 4710835 3088869.9 2130979.3 3590909.1 3052374.1 1568176.6 4508035.7 1583127.1 1831698.4 2916967.3 2640900.9 2479898.4 3466895 1387535.9 1532943.6 2522767.2 2680623.8 2068794.8 1613695.9 2547143.3 2644510.2 284587.8 1831783.6 2657320.8 502492.9 0 786633.6 2974384.6 2394477.6 3482357.6 1273657.1 1641934.2 1058520.7 2519869.2 2780912.5 2840416.1 0 2304573.4 1188619.6 2968055.8 2301319.1 1085412.6 2170178.5 1631386.1 1840972.3 1647996.8 1927293.4 3171366.9 3654943.6 5223692.5 2680849.2 1375781.7 0 1012838.6 2614140.2 1840603.5 1494943.6 2445276.2 3074728.4 1520484.5 3764805.7 3136902.7 1774776 2019688.3 3699657.2 1823648 2919753.4 2671845 1716449.2 3186655.9 1580546.7 2007726.2 1064975.8 0 2119695.4 2325784.6 1780558.2 1371795.6 2847076.7 2317505.8 3137579.4 2487111.2 4046135.8 2638262.3 808441.8 2911794.1 2569742.3 2717534.1 1137125 3984904.8 2430601.9 717443.6 2071199.2 1693515.6 957724.3 1507539.8 1724549.8 425177.7 2810173.8 999631.3 3936093.7 2860458.8 2029610.3 1897323.4 1899776.7 2789688.7 3199723 1801380.9 2606222 1713691.3 1695888.9 4757235.8 887677.5 2052224.3 1762671.9 2107381.3 3177294.9 1525499.1 2159751.8 3339102.7 0 3553321.2 0 1821874.7 3053655.2 2708749.4 3510066.9 2795751.2 3288716.2 6604511.6 1465954.8 2758422.2 2157440.4 2011873.8 2262893.2 2201069.2 3036159.4 2093070.3 2972290.1 1212700.6 2979567.4 770394.8 2791492.8 1946641 2899047.5 2371358.8 1747901.3 2084922.6 2284809.2 2929318.4 853635.2 1687271.5 2420380.2 1986472.1 770171 867750.3 1563400.6 2126985.7 1958556.8 1698242.1 1402701.3 4332857.6 1506562.5 2116531.7 2150191.3 1800875.6 1971884.4 1736356.1 1925473.1 2602051 0 1877206.3 2346353.3 1781625.8 2948802 2984575.8 1125093.3 2240167.1 575950 2995586.6 3642080.5 1608680.4 1738422 1839010.5 1191501.3 2762863.9 2124521.3 2528858.7 894582.2 2368650.5 1535902.1 2516504.6 1705020.7 1517698.8 3433251.8 1617811.1 2927354.6 4214401.7 3930889.2 2227831.3 0 3447983.2 2565816.6 1605733 1168822.1 2116998.8 2328103.1 2560026.9 2111678.9 1440915.1 2277251.9 2152162 481123.4 1035390.7 3413102.1 2226216.6 2358481.6 3940984.4 990458.7 3288252.3 3484767.1 326.2538_167.9 - - - - - 326.2538 167.9 4 326.3054_26.1 15644698.7 9364974.4 1345027.8 2991373.7 23667699.1 18152619.5 15101558.1 12505536.9 24721675.3 34877424.2 20279401.4 20229376.6 19342295.6 12316027 23309017.2 19543456.4 18427878 31619949.4 26098058.9 31135329.3 37951485.5 26767964.4 15110715.5 18850216.4 24284879 3402334 11116790.8 18466183.4 25357767.8 21351022 27919907.6 14499744.9 23902653.1 25552070.1 13319349.8 17425887.7 29703821.9 23984556.3 15861034.2 26067848.1 10256261 24571768 34243730.2 25133809.9 25881801.7 17808642.2 24821699.3 15985194.8 5966221.6 16228895.7 8419692.8 10234305.8 4770402.3 1875825.6 18971916 16378967.2 27382325 27422607.4 16544314.5 21030216.4 19072778.3 24571890 16091075.1 17061039.5 20127099.5 30703003.9 12674308.5 19155792.5 25985406.8 33103916.9 26948321.7 32663635.8 18764660.7 27281051.3 4139674.7 8433039.4 16211647.2 18007093.5 26426490.2 30581457.6 21860841 20270341.4 22212516.7 17430978.2 18736609.8 9332657.4 22359966.9 16846551.2 21333516.3 22754702.4 17932404.3 24370871.7 20121778 21881383.1 21985641.5 25973529.3 31897374.9 4059559.9 1815509.5 10776569 8997588.1 5600382.8 3396278.2 17516747.2 33188694.3 23264640.9 29931823.3 27234397.5 28675055.6 24269698.5 17604783.9 18143611 25535860.5 16767285.8 34033817.3 13527008.5 24196502.8 20556334.1 30666872.6 21267526.3 9632256 29769368.4 37035292.4 4077060.2 23018567.3 24723426.9 13762106.2 26131150.6 21866403.5 20223491.2 15183666.5 32166854.1 26782068.8 25344715.3 18545144.9 20270158.5 20503639.9 3846855.7 23005566.4 27240071.1 15296964 23044482.2 10587653.9 11528649.8 19380989.5 19300227 11009587 10688115.6 8566080.7 8504792.4 1364763.8 4016386.7 16196785.9 12681232.9 12666057.9 15061944.5 23486918.3 18800951.8 18985103.4 24365432.7 18266398.5 17941632.5 23427337.2 31714780.5 24493750.5 28783770 23953422.1 25539033 16817187 21242740.5 24805522.2 20211789.2 15353464.2 5146383.4 6264582 17338786.6 38706928.7 17616234.7 33507014.8 22065639.2 18197223.3 18709742.3 20458628.7 30620000.5 29539660.6 24844665.3 23221616.1 24783929.5 18971138 25414721.5 15136272.2 17803918.1 28961492.2 30795738.5 29383389.4 17798763.5 8134387.7 4205938.3 9447908.6 10830216.6 3659889.8 5012515 28126880.8 19705445.7 12376857 23340232.6 23874518 17649886.6 23665314.2 21583763.4 21349779 22999517.3 24037627.6 17870545.9 19379022.6 18054125.2 39308544.8 24472388.5 19955639 16700558.5 39748635.9 22977748.6 6677196.2 4303909.7 20540523.8 19356447.9 24510251.6 17090077.8 23869224.1 21678457.1 33375609.9 27929157.6 19131205.6 19579832.2 5761786.6 21204929.2 12834413.9 20124753.3 24933870.2 23969576.4 15720910.1 33307825.4 27519137.2 3293244.6 15446008 10483140.3 17683306.4 326.3054_26.1 C20792 Oleoylethanolamide;OEA M+H Unique NA 326.3054 26.1 2 326.3249_23.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 715521.6 0 0 0 0 0 0 0 0 0 0 0 970006.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1194095.5 0 286549.6 292475.9 0 0 0 0 0 0 0 0 282825.6 0 369631 381702.1 0 0 532981.2 669571.7 0 0 0 425251.5 0 0 572087.5 0 0 444225.9 0 441645 264760 0 432460.3 0 0 684570.3 0 0 0 0 480313.7 0 0 0 0 0 1113649.8 0 0 1120204 0 0 0 264025.4 702478.4 1139318.1 0 0 0 0 0 0 0 456684.5 1446476.2 0 0 0 437074.6 0 613425.6 0 452578.4 496756.5 0 0 0 0 0 0 0 471971.3 311842.3 0 943024.5 0 0 0 432637.6 0 465042.6 0 0 232821.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1088826.1 0 0 0 0 451057 0 0 201415.1 0 0 433670.2 355753.3 0 0 0 0 0 0 0 1198110 0 0 0 0 0 0 0 0 0 0 216553 0 0 0 0 0 0 0 0 0 185010.4 0 0 0 0 0 560131 0 0 199358.3 0 0 0 675422.2 0 0 0 0 0 0 532165.9 0 0 0 0 0 0 0 0 0 699057 0 0 0 0 0 0 0 0 0 0 326.3249_23.8 - - - - - 326.3249 23.8 4 326.3781_23.1 790848.3 2297857.1 420353.8 458474.5 2118909.8 377563.7 152670 55144.9 0 518888.9 213535 998602.3 0 2031625.9 235511.2 344685.8 135901.4 1650260.6 0 189357.3 591356.7 51399.4 260977 402844.6 383818.3 251738.7 291989.6 192759.8 181388.7 249895 140437 192193.6 539132.3 5210.2 165918.8 225173.5 0 37662.6 99836.3 114724.4 87959.1 502783 228720.4 2507256.6 268491.5 1630626.4 86469.7 184134 178203 171768.2 0 406241.5 274991.7 295889.3 338571.4 191309.8 332848.2 1284919.7 111417 0 351085.3 2603300.8 1048503.8 546533.2 125703.1 306661.4 494625.6 117222 219427.5 1060988.5 256897.4 209031.9 304473.6 178541.4 135167.3 387862 497970.5 108228 127937.1 656939 454027.5 644899.2 527285.6 306612.3 203599.6 215693.7 134051.2 215610.8 286852.7 147665.2 275029.2 126402 214017.7 267512.8 124821 1299338.9 893758.5 3651856.4 317191.7 206817.5 271495.1 393021.6 557238.5 87075.3 631250.7 0 140502.9 272554.9 288643.1 0 367132.3 420290.7 0 96898.2 75572.2 77990.3 158804.4 443847.7 1484937.7 183056.4 0 344143.4 174807.9 411637.8 370070.8 121936.2 1333005.2 127925.6 125348.6 936803.5 271147.4 267070.5 213507.7 479588.2 607300.5 3027051 442555.4 173875.9 194193.5 321828.1 192811.8 787868.1 2178187.5 573633.4 285586.1 283697.5 459149.4 499229.3 237209.2 0 226944 181446.4 168911.2 272134.6 0 565998.9 131242.7 0 793882.8 143370.4 2770225.8 0 2121829 251400.7 118843.2 241765.4 155251.6 182589.8 807912.9 176619.9 305500.1 326881.8 0 294817.2 326919.3 0 399222.6 374673.5 0 172283.7 155152.5 265281.9 0 576854 2119080.6 166748.3 0 64412.3 1523015.5 0 354539.2 186273.5 0 0 236674.2 160079.8 331300.8 180399.4 2114337 0 362127.6 1819468.5 609069.2 698418.9 0 170921.1 218862.3 162196.3 0 0 183468.5 0 170651.1 153026.9 209100.3 205823.1 245625.3 0 263120.1 0 0 227222.7 228208.6 248098 1076196.1 0 0 224179.5 597595.1 264780.1 0 178907.9 186278.3 137688.6 0 837008.3 2859033.6 0 2691231.6 134135.6 238536.1 0 166107 1433193.4 949355.4 308529.8 437720.5 326.3781_23.1 - - - - - 326.3781 23.1 4 326.7643_50.7 0 6701573.1 8333885.9 3325416.9 0 452465.1 0 0 1718560.2 1161926.9 2388912.8 0 0 6145972 1472760.7 6745193 1331909.9 1919693 0 1306313.3 5617365.1 5886435.4 7207310.4 4213957.5 2626603.8 4306205 10637629.2 0 899306.1 1016795.4 620782.3 8942960.7 1003700 934297.2 4391616.3 1963989.7 1759410.3 5554324.7 844750.5 5891142.5 4545816.1 9584671.6 11057129.4 1996534.3 5548571.3 0 6033897 786459.4 6805489.9 11036831.7 13204310.6 5878793.3 8396033.7 0 6171896.1 1773425.4 4785298.7 4880454.1 4849396.6 1442997.8 7509822.1 1843862 7178667.3 2035137.6 4585591.5 4713214.9 5434686.6 0 9414910.8 14547068.2 9687080.3 1447381.9 6870899.7 4692463.3 7229296.9 19083886 2467197.5 2313106.7 1829289.1 6452314.9 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68704429.8 55544561.9 37479459.9 54356936.8 46848406.2 56367525 45628785.5 8308520.8 0 54929957.3 69971673.6 42796674.6 49934769 67951609.2 70708459.9 50730192.7 39599245.2 56472127.4 30871840.4 52241867.2 32824011.8 45796698.9 36895239.2 65439973.9 47071889.5 39495191.9 47935557.1 36976071.5 51342192.8 39647562.1 15935640.5 17507292.4 0 0 7572411.7 7873632.5 52758519.6 59478189.5 42192231.1 45454892.3 55078116.5 49518862.8 35722719.5 72833616.1 59140511.8 63871576.3 57157174.9 50264270.3 58324723.9 57208642.9 54993387.9 44507625.3 52619835.7 54855560.6 62177117.5 61407287 8372882.4 7636275.5 58342846.3 49224964.2 64549993.6 39018860.2 38750664.7 52954380.4 52251673.9 26291833.6 44111133.4 46951713.3 132455229.2 56023840 43856600.7 31990131.5 57011865.8 65272873.6 43575735.7 70418057.4 41877636.5 5458985.6 4476063.2 0 55372944.2 326.9871_61.2 C07870 Bismuth subsalicylate M+H-2H2O Unique InChIKey=ZREIPSZUJIFJNP-UHFFFAOYSA-K 326.9871 61.2 4 327.0081_213.3 11775306.1 24572687 26408255.7 40766598.7 32124663.3 30568072.3 65524420.9 33305839.4 60899495.3 34195057.9 25924551.1 22968540.9 35742024.9 18652693.5 33857670.5 23605739.2 19869670.1 24369573.4 31043918.8 52964197.3 21542878 29661821.5 59439187.4 33526810.1 55428119.6 30925983.4 34764275 24660668.9 18138533.8 29853646.5 22303045.8 63217288.2 19610406.7 25601724.2 49282815.6 46006211.4 43781502.8 32712985.2 2170607.8 64166040.2 14991047.6 46609507.8 55810129.2 53760835.3 26888531.9 25298694.5 26060735.7 38273866.8 38105331.4 66116445.4 55502082 52678704.6 57274216.8 60583541.1 12116486.4 24391166.4 19202339.2 34181427.3 47101510.1 21222609.8 49316054.3 54940962.4 53010342.1 18154308.7 8262465 23320311.6 25881762.6 27170417.5 55595532.8 27175915.3 31465985.7 60816137 72175188.8 47950171.7 47648336.2 21091837.4 19264906.8 18597817.7 48046052.8 33004574.1 42558228.2 37973430.5 40689870.3 36617168.3 41278890 56030605.1 55498997.6 34034053.5 38708980.9 19805189.2 18083034.2 24142194.9 39926261 31058789 27132538.1 33089676.7 27226419.4 2497392.3 37328156.3 28357991 62278693.9 32340460.9 51641834.8 45880253.9 9801617.7 9883964.5 42387299.7 8651936.4 25519756.5 40624176.9 37353872.5 39132764.7 27647419.5 40756772.5 13738837.4 26826339.2 33906573.2 65919785.4 24498698.2 25055933 50891977.4 39499746 18893054.4 28440052.4 26676765.2 36469246 30831997.9 34538332.7 19829095.3 67688369.1 21065379.7 52255888.5 41514117.4 29796893.3 38999193.6 38036029.2 10503025 43548426.1 67964883.7 35408041.4 17350791 17266177.9 54083487.6 24345203.9 39988755.7 47083316.6 46999435.1 54684270.3 53152951.6 53339229.4 18815083 24535652.2 50445138.6 21408214.8 24796830.4 24969918.8 51076219.2 38017762.8 37175110 32999627.6 40928221.7 33633702.8 14717012.5 7351623.7 22261992.9 41016740.5 38359497.6 15330039.1 45694010 30297691.9 28582236.8 39908067.3 41619282.9 34189718.5 35226949.6 39820152.9 85716503.9 38962236.1 21859443.4 50630034.5 18369372.9 27689992.7 26111873.2 63771273.7 34469274 10311835.8 51210504.5 57694293.6 19046474.2 35662498.3 36458121 36215098.4 16698544.3 32266321.5 13901530.4 53118740.8 61625690.6 51053569.6 24961600 13136440 59414080.8 49169614 37545323.7 47666467.1 22936865.9 30974417 41197136.8 49554214.3 38817339.1 41297656.5 30211875.2 34912965.2 59259780.2 15834849.7 60599856.1 43407759.6 15133839 31073440.4 45229622.9 51055863.5 29792110.4 25857692.3 71623507 21927956.7 39315556.9 19693811.3 41166797.4 27811497.1 11489867.8 42554903.8 37388155.2 40794015.3 21175614.3 28629329.9 34010794.6 45511946.5 22312693.3 25425311.7 39530165.7 40522539.1 8255378.1 26659124.2 53214351.1 23033454 81999233.4 17354834.2 41896387 327.0081_213.3 C19077 Fenuron-TCA;Fenuron TCA M+H Unique NA 327.0081 213.3 3 327.0151_75.7 1211210.1 0 73789.8 0 452092.2 549108 744747.1 2975886.6 837158.3 0 2118656.2 1244251.6 2193072.2 817833 921783.6 693527.5 417660.3 651305.8 252483.1 714862 679047.7 330822.5 464622.5 515093.2 508439.2 200386.2 381535.9 12995.5 905824.3 154535.4 517638.2 372913 912323.8 266706.7 1323122.2 169744.8 599279.3 1045244.8 571891.4 2248612.9 2248144.1 297945.8 690108.1 218120.6 4038359.1 634104.9 629342.3 0 0 0 0 0 0 5019642.1 719445.1 764050.7 776273.1 906274.7 743564.3 687685.8 868381.2 1472274.7 869546.7 571775.7 636211.2 979529.6 384895.2 713898.1 0 807036.6 0 4822635.1 0 0 0 40795.4 833382 401635.8 669034.2 286737.8 309429.4 827592 1337099.3 622022.8 692915.8 367728.3 596327.2 0 905157.6 461669.8 599446.5 336862.5 282234.4 330203 696955.8 506654.6 560241.7 221068.1 948772.4 245782.7 340991.4 420320.1 456362.9 688333 0 596475.5 698961.9 597091.8 556998.4 0 664821.9 564223.1 715340.7 592705.6 551857.3 670699.3 577482.2 512512.7 820751.7 0 538024.1 631530.7 522870.7 512533.5 577129.9 477786.6 1609552.1 581382 518389.5 533171.9 563158.7 438596.7 602262.9 621877.3 567355 494252.9 580545.1 10916338.5 1037118.1 867793.2 647822.4 0 512646.9 488619.7 653013 623992.2 412738.5 1087341.8 476768.1 224501.8 172092 277155.4 377182.1 737588.5 1724881.7 841001.4 1828077.7 412246.6 1909006.5 1799440.2 0 434524.2 596471.3 244693 1370685.9 1363593.3 368758.6 1532695.1 1082957.5 542161.6 590004 685142.7 520179.2 546819.5 0 0 740002.1 0 402343 2031704.6 340635.7 446288.3 0 1993648.1 0 2999457.5 619812.8 706059.9 553952.2 298208.7 327780.3 0 492305.9 441019.3 262471.2 685013.7 824726.7 0 0 412751.1 0 769103.3 571483.9 656442.2 596026.5 595975.8 526674 0 696297 0 559420.7 0 499491.3 577464.8 531810.6 528156.4 615545.4 517417.1 543787.4 572626.9 1268965.6 570029.3 751546 600779.3 576203.5 599932.9 556182.3 1031173.2 1195627.2 542472.1 543062.6 0 564142.6 558149.1 10508965.9 562962.5 551923.5 570831.6 553947.1 569680.7 1273948.7 528689.8 553011.2 0 587242.1 0 0 327.0151_75.7 C14228;C18945 Parathion-methyl;Methyl parathion;Methylparathion;Thicyofen M+ACN+Na;M+2ACN+H Multiple NA;NA 327.0151 75.7 4;4 327.2163_28.5 3512491.8 0 20314788.2 21519236 4220515.5 3623794.3 3184540.9 3003819.3 3111948.1 4132135.2 3634696 2687879.1 2279290.5 0 0 2380123.8 13411191.1 5343374.8 0 2349442.7 0 5228212.4 2802627.8 2857340.3 0 24036163.9 23305283.6 1854097.3 4132456.2 0 0 2695534.1 3481749.4 0 0 3485819.7 2514871.3 14465366.4 3638595.9 2238010 48468765.4 0 2537962 2879829.5 7469394.5 15241252.4 2733094.4 3407210.1 24610307.4 21731411.6 7315174.5 0 29595233.5 28741768.5 0 1964510.8 2134681.4 0 3078782.1 3097945.8 0 3664262.2 0 0 0 3167226.6 8155796.1 1951815.6 0 3831106 1402859 3466539.6 0 0 25901784.9 26694708.5 1385991.3 0 0 3461453.3 0 5515805.7 2799068.1 2710754.4 3094665.1 1852166.7 3078439.5 2681972.5 0 3310807.9 4515077.4 0 0 0 0 0 4434032 25434740.2 23074410.4 0 3044919.9 27591846.5 26228802.2 4103556.1 2690641.7 0 0 0 0 4098951.6 3245355 3346886.3 1547678.7 3931068.3 5839764.2 0 1876081.1 0 4296426.5 3495124.3 3367494.2 10293398 2416944.6 24959520.5 0 2949507.2 0 0 0 2771465.8 0 3010914.4 0 0 0 0 3168410.5 702471.2 4763925.5 2348337 4665592.1 0 6172770.5 2856101 0 3114427.4 33119158 33042616.2 11504737 0 38888814.1 16364357 3884776.8 0 2728578.5 3108990 1271217.9 4823286.3 2918958.5 4739610.4 3032074.6 2897619.7 2874144.3 3133282 0 0 2981535.5 3093703.4 9344614.1 4102839.8 3583803.1 4439889.4 3950373.5 35423841.2 19231373.3 9007018.5 0 0 0 2733817 9347281 0 0 0 5430736.7 0 0 2374174.4 0 3475836.7 3513395.7 2600195.9 1827613.6 4236747.6 0 2826462.4 29269028.2 27953575 7234898.5 13007959 29959263.8 27226900 2622643.4 6169873.6 0 664616 15669180.3 2770758.9 0 0 1515456.9 2173237.4 3146852.1 1875072.5 0 1325126 0 0 1625799.2 0 0 0 26795519.6 24691038.7 4960213.9 0 5021860.9 2693225.9 0 5472054.7 0 3698958.3 2151692.9 0 0 0 2582798.3 2839587.5 3265219.8 2829472.5 0 507495 2530208.7 26016965.3 23239560 11545058.2 2977545.8 327.2163_28.5 C14794 23-Dinor-8-iso prostaglandin F2alpha;23-Dinor-8-iso PGF2alpha M+H Unique NA 327.2163 28.5 2 327.2319_25.9 0 105282710.5 60853489.7 53899250.4 0 0 0 0 0 0 71995156.9 0 0 0 0 0 0 0 60580783.9 0 0 0 0 90194148.4 0 60273736 58529229 19252076.7 0 77904911.2 0 0 63516353.8 0 0 55737496.2 85379556.1 0 0 0 0 0 0 0 0 0 0 0 61419440.8 57608426.6 130138608.5 107724958.1 54573060.4 61136015.2 0 0 0 0 0 0 0 49341152.9 0 0 0 0 0 0 0 0 48931147.3 0 0 0 68792310.2 66193076.6 0 0 0 0 28400351.3 0 0 0 0 0 0 0 0 0 0 45277725.4 0 0 0 0 0 60523871.7 58410978.1 125738810.3 91653243.6 52581296 57342048.3 0 7131892.9 7342821.8 0 0 0 0 0 0 0 0 96097014.4 0 75792156.5 109972606.4 0 0 0 112503770.2 0 55880019.5 0 6269076.3 0 0 57499613.9 0 0 40237615.8 0 0 0 33122284.5 0 0 0 0 0 0 0 0 0 0 45534208.3 45495828.8 109503604.9 117623920.1 57242545.6 55969019 0 60324512.4 0 0 0 0 0 0 0 0 51673774 0 98743774.3 0 0 0 56963883.9 0 0 0 0 65406278.6 59893057.9 71212615.9 79222090.3 0 0 0 14793417.7 0 0 0 6601185.7 0 8773298.5 0 0 0 0 0 0 11315790.2 8955438.7 0 59428337.3 69282777.3 124147498.2 117507255.9 54505451.3 52658173.3 0 0 0 0 0 0 0 44217162 0 0 5692995.9 0 0 0 0 0 0 0 0 0 54118108.9 48805840 0 0 102648441.3 0 0 0 0 0 0 0 0 0 0 0 63197065.9 0 4056716 0 0 47517032.1 47531622.7 117009552.2 0 327.2319_25.9 C14208;C15190 Promegestone;12alpha-Methylpregna-49(11)-diene-320-dione M+H;M+H Multiple NA;NA 327.2319 25.9 2;2 327.2573_23.6 2780638.8 97028159.2 60299188.5 54291534.4 6765510.5 10902977 4912951.9 5907473.3 10219456.5 11820469.5 27849763 10155652.3 2930922.3 9718688.6 4386467.1 10245262.4 9068939.2 10006665.5 9238546.7 7987038.9 11663935.9 13128177.4 4280550 49714058.9 10082363.9 59856593.1 59898036.8 10253936.9 11010662.2 33292802.8 12882884 4210066.9 7880448.9 11407070.8 12426842.4 5952635.6 14880461.3 11200581.7 7439629.9 6460722.1 9120658.5 6610797.1 12023876.2 10349261 11088163.7 11043397.6 11508057.7 6817313.6 60247337.7 57822016.1 117725551.1 97303719.1 11072706.8 34985013.4 8787871.8 6956166.4 16647810.3 6955405.1 9899983.4 10227163.5 21964895 18598434.9 4954025.6 26328207.4 9689632 12212045.3 1606972.5 9315593.2 9941007.8 6828269.6 31483153.4 10167846.4 4540305 4907207.5 65712522.5 62111694.6 6536617 9726469.4 10995428.4 34296958.7 9496153.4 4742644 21941871.2 0 9418491.6 1709496.9 1446885.2 6168251.4 11663102.2 8772818 8592660.8 2707883.6 8344256 6581078.7 6743274 9729649.7 53524984.1 57753955.8 56529533.9 114791299.6 92976503.4 51944050.6 52968673.3 8283470.2 58553681.4 1653722.3 10072871.3 9608594.4 10427445.1 8147330.4 10399364.2 6510963.4 4267098.4 8970312.1 24239492.7 4679610.7 19407591.2 103881508.5 31969249.2 5915878.4 4386700 11107541.8 4205904.5 36404762.5 20867603.9 9090586.5 8912717.6 8179609.4 15749342.7 10657666.8 10453539 9184422.2 5320917 5221805.9 19884714 26429192 12391573.9 1585879.7 9823149.7 9437807.7 1682649.6 4944479.6 6851698.8 7350432.9 1666086.7 7162147.6 42147219.6 41741671.9 101650270.1 127360160.8 58753082.1 56033472.8 13116596.6 10839025.5 10261514.8 9301082.3 12274826.6 10265368.2 11089477.5 11510675.4 0 9138333 4774779.3 21578715.9 12507612 13381061.5 5294297.6 11278737 7404899.1 11088933.7 14035155.3 8428475.2 9343923.5 66620494.3 60862563 13946449.4 21076285.2 2746722.1 13246244.4 9722293 11788573.4 4152514.1 10624611.7 10780150 11641580.9 11972096.1 0 1394122.6 6366060.6 9805068.4 4639886 8969702.5 9183878.1 5823319.4 16604455.1 11781953.7 60942729 45538622.2 69315312.2 115247753.1 54528317.9 51322660.5 10845909.8 12684667.9 9080208.1 8349535 9677403.4 8987257.4 9042750.4 12434522.1 12209060.7 8063540.6 10947826.8 12498496.7 11323950.9 7585724.7 7947195.2 9279388 5745390.2 6295214.8 8520693.2 6693629.2 52846409.4 48810016.3 10197807.5 9577857.8 45828334.3 9608925.5 9434376.5 10423656.3 11344756.4 8910094.7 6186419.5 11214844.9 5815666.1 10479446.9 10515693.9 4944422.9 6469826.9 11517987.4 11329478.8 10307183.2 10696805.6 46349144.1 46608579.7 115217929.7 7489430.2 327.2573_23.6 C07913 Xylometazoline M+2ACN+H Unique InChIKey=HUCJFAOMUPXHDK-UHFFFAOYSA-N 327.2573 23.6 4 327.2895_26.1 2928951.1 0 0 0 4779392.3 6119380.7 3986092.7 5339547.3 6130082.3 9070190.2 5108478.3 5325724.8 5087577.6 2966907.1 3908679.6 5559818.3 3879396 6295209.8 7934429.1 7262423.7 10139685.5 5717756.3 4738131.8 0 6347514.7 0 0 7240278.2 6013234.5 4837436.9 6382802.1 5310694.2 5677817.2 8635519.1 4834917.8 4579363.9 0 6932692.6 5950683.1 6307859.2 4461659.5 6014136.4 8119552.6 5599288.9 8376347.8 5949461.1 6565830.7 4610737 0 0 0 0 0 0 5478790.3 4017314 6206849.7 7194168.3 4289693.8 6259293.6 5177700.4 7913792.2 4450006.4 6792742.3 4180151.9 8631356 3500500.4 5555431.2 6727141.1 7502474.6 6450868.2 6209875.9 5156787.9 7266603.1 0 0 4015347.6 5830857.7 6915279.8 9184762.4 5322636.8 6012503.1 6257283.9 4810743.8 5479332.5 2624148.8 4714161 4082529.1 7124039.5 5003127.6 5033886.7 6791028.9 5322008.9 5204334.8 5134145.2 7596883 10012942.7 0 0 0 0 0 0 5094143.4 10036265.5 6753891.6 5484091.1 4290480 6413318.5 6987382.5 5660202.8 6695389.3 5501056.6 5185251.2 7525032.6 3739952.4 0 0 5989446.7 7072209.7 4279254.7 6397626.1 6470126.7 0 6939903.9 7962388.4 3925834.6 5347556.9 0 5258095.3 4196189 8310746.7 4615562.1 6991953.8 6514896.2 7905628.5 4480607 1202297.1 6346359.5 5377204.4 5107701 6239570 4469258.3 3582402 5777659.7 6551339.4 0 0 0 0 0 0 6628345.5 4149690.7 4640908.2 5181827.8 6648054.7 5296885.1 6012091.5 6120662.1 4941906 4291865.6 5157034.7 8627758.7 5223759.3 7164205.3 6331426.6 6837944 8291799.7 5112747.2 6219558.8 5289005.1 5618332.4 0 0 0 7176394 4081916.4 7578051.7 5398133.9 10857009 3966252 5892506 6083322 7208155.5 5089220.4 5088828.4 4993028.9 2547395.1 6581159.9 4492733.2 6651564.4 4912815 7458067.6 8733068.8 5753125.2 0 0 0 0 0 0 6168830.9 9487274.6 6211643.9 5599324 5958853 4733588.1 3241318 0 5647265.5 6157135.3 6172180 4968513.6 5155264 4585589.7 6527234.8 5542126.4 5605413 7329576.4 7684406.7 5375214.8 0 0 7293604.9 6280481.7 0 3874552.9 5833597.3 7282730.7 7399426.7 6660417.9 3492193.8 4738101.8 905303.7 6059686.6 5254141.3 7189481.3 5292506 5960883 4034701.3 6844241.9 5206894.9 0 0 0 6651802.4 327.2895_26.1 C02117 2-Oxophytanate;2-Oxophytanic acid M+H Unique NA 327.2895 26.1 3 327.3088_26.4 2899336.8 0 0 0 3710895 2769030.2 1734721.8 0 3974395.5 5256553.1 0 4122350.9 3272104.1 1658531.2 3244559.6 2829473.1 3275401.6 5148253.7 0 4516181.9 6210365.1 4540624.3 2218622.9 0 3830172.8 0 0 0 4372262 0 4445797.2 2753324 4065766.9 3515818.2 1989504.3 2330557.3 0 3204739.9 2247564.1 4472687.9 0 3864442.3 5747483.3 4022280.5 3830116.9 2217094.2 3850997.1 2274275 0 0 0 0 0 0 2634936.3 2707827 4307311 4297484.2 2514657.8 2909389.1 2628203.4 0 2430606.2 0 3035881.3 4328663.4 1636743 2308495.1 3616456.9 6103738.5 4387759.1 5611043.9 3027110.2 3743631 0 0 3070671.3 3293718.5 4107476 5370747.3 0 0 3443481.7 2168952 2973504.8 1896019.8 3776752.5 2075383.2 2817250.4 4086634.2 2644867.4 0 2754642.1 3599648.8 2771132.6 4294272.1 5664566.9 0 0 0 0 0 0 2521464.3 4811946.2 4201625.4 5134769.5 4321294.1 4613303 3797163.3 2329528.9 2533355.7 3396708.1 2832167.1 5323917.2 2453399.3 0 0 4861146.1 3276233.8 1411035.4 3802647.6 6357043 0 3597476.5 4185792.5 2422379.8 3954335.8 0 2998255.3 2466585.8 5779095.7 4873361.1 4132991.3 2915669.5 3354013.9 3562100.1 1528062.6 3342448.2 4445800.8 2273759.2 3311199.5 0 1732468.2 3051219.8 2885094 0 0 0 0 0 0 0 0 1567384 0 3291440.2 3029865.5 1903421.2 3634241 3424359.5 1802364.3 4324061.9 5243257.4 4164650.9 4647476 3851086.6 4004392.8 0 3238322.7 3432879.6 3165757.4 1450316.8 0 0 0 5454668 2204670.7 4980887.9 0 0 3022144.1 2173071.1 4789616.8 4476383.7 3357255.6 3160186.1 4435625.3 2895653.9 4098119.1 2549404.7 0 4809363 5239492.3 3657265 2646007.2 0 0 0 0 0 0 3816433.7 2675183.9 0 3957819 3532946.6 2907414.5 3757154.7 0 2962900.3 3578221.8 3665088.5 2114583.6 2777642.9 2728838.7 7067566.7 4150614.5 3560979.5 2650974.3 5820146.1 3608324.9 0 0 2858350.2 4051396.2 0 2808210.7 4026222.1 3339744.4 5408730 4348163.6 2987346.2 2818220.2 841882.7 3473301.2 1688766.9 3113011.9 4462257.1 4038270.5 2650078.5 5102294.3 4208996.3 0 0 0 3271118.5 327.3088_26.4 C20792 Oleoylethanolamide;OEA M_[+2] Unique NA 327.3088 26.4 2 327.8938_50.3 562076.1 4175296.6 0 0 2459355.3 1032456.5 2196037.6 1917013.1 1701608 1712865.1 1450671.2 4031594.9 3511433.8 5528344 3288089.5 1742661.9 1110009.3 2311394.9 9844855 3359776.1 1081317.6 5520030.8 882773.5 906143.8 2477884.2 1306037.8 2689614.5 4028448.7 1531947.9 4610862.8 1217211.3 1374519.2 3153284.7 1599687.8 1507663 1094909 3835149.7 5899186 921670.3 1468037.4 1459924.7 1193326.3 1216240.5 6110642.7 1494258.2 801054.6 2499020.2 1213990.5 5040958.1 4776416.2 2175746.1 3352434.6 510133.1 1186854.9 4066001.7 1476906.4 1477329.6 1442784.1 1425924.2 1760400.6 2655339.9 2637564.6 1428449.7 1566384.6 2572768 1984350.6 2744585 1526617.4 1868586.2 2616972.2 2296028.8 3747758.3 3662236.3 1344704.2 1860350.7 4457011.6 3782612.5 4828991.3 1252873.2 1978265.6 1358312.8 1560639 3651966.7 1337886.5 10783466.8 1901869.5 1821754.3 2088338 1665581.4 1405550.8 2560576.7 1334504.9 8644813 1514201.3 1881068.4 1484614.1 2380616.8 1725723.9 1791538.2 1527078.5 3554152.7 8938849.5 491874.7 2836529.6 1341154.7 5005810.6 2161073.6 1817765.6 913881.4 2980380.3 2097942.4 2499634.6 1924581.9 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3825104.3 2071834.8 3590969.2 2349281.7 1495172 2001569.8 6707309.3 2586071.4 327.9517_66.3 C11065 Nitrofen M+2Na-H Unique InChIKey=XITQUSLLOSKDTB-UHFFFAOYSA-N 327.9517 66.3 4 327.9575_49.2 2760608.5 5915811 4193795.5 4427163.3 3904927.7 3057330.3 3787268.2 3249035.1 3465102.1 2385869.4 3433586.8 3063313.9 2919380.9 3054906.5 3494033.6 3295605.2 2781221.8 3693859.9 1946614.9 2879611.3 2728042.1 2712786.4 2811708.3 3022949 3582853.6 4037790.5 4075260 2996344.3 2371279.3 3391923.2 3214084 2692305.7 4166781.8 2655584 1930977.1 2995626.9 3828867.9 2371010.1 3066062.5 2859191.9 3390160.6 3689197.9 3090973.8 2854617.9 1429948.3 2945779.3 3031513.3 2518455.5 4000352.6 4080068.9 5299564.8 5391774.4 2333250.9 1991504.8 3210943.3 3350621.2 3644598.2 2895897.7 3502993.7 3190066.7 2735166 2701487.1 3842499.9 2582333.2 3118128.4 3539765.6 3773322.3 3711404.3 3159768.1 4284760.1 3222944.9 3343348.1 3196821.3 2492489.7 3400046.7 2840157.1 2423208.4 3110531.7 3067383 2957014.7 2898106.5 1775484.5 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8145873.4 4424993.4 4155373.6 6292893.5 3269950.1 4428543.9 3162993.7 5884321.2 7111645 4481265.6 4169856.5 2580167.3 6441842.3 4289847.2 6147687 2724113.2 2987557.8 3000400.6 3864788.4 3006361.2 3177690.5 4140800.7 2383707.3 6701051.2 2552183.6 2604332.2 3340902.1 2219467.9 4156173.8 6940919 4085845.8 5721305.8 4791883.2 6067590.6 6499478.4 3977716.6 4926357.4 7380185.6 2626197 5352065.2 2991140.7 4230690.3 5540673.3 5100342.1 3616735.6 4638597.4 3432909.8 2294604.1 3568274.1 2818107.5 5806426.9 2499069.8 4750492.1 3165435.6 3203940.2 3802986.8 5664491.4 5434227.6 2548712 5554585.8 3807742.6 4426003.9 2493527.4 1206355.5 4487526.1 5665620.1 6433625.2 4139319.6 8504318.8 4844376.3 5631406.3 4784769.8 5042533 3729845.1 5251598 2579094.6 2184242.9 2611447 4870813.9 3277502.4 5115776.1 3384490.5 1813612.9 4345459 3425172.9 3359140.9 5672381.9 3598352.2 3279919.2 3381210.8 1838796.7 3694773.6 5312757.4 5214486.1 4104444.5 4132153.4 5217870.3 4124012.2 3139382.1 2451458.1 4620325.1 1786550.2 4228881.6 3191505.3 3933602.2 2930174.7 1931396.2 2244484.7 2586676.2 5641945.5 3094162.1 5590959.7 2929310.3 6480523.4 2008137.7 4526823 3431681 2170018 4417065.4 4242359.5 2776631.3 5715854.2 2542839.5 5463888.9 4880044.7 4074951.4 3665837.9 4638354.8 2989750.8 2620576 4152712 1978959 4138302 1026856 3433365.8 3673728 2897124.3 2741197.7 4765737.9 3790075.8 3025881.3 3687221 3972244.3 7636464.3 7532594.1 5834019.2 4188210.9 4204295.7 6618658.4 4846798.2 5024157.5 4654671.4 5615516.2 5413083.1 3908445.1 4080393.1 1401921.4 4499723.1 4435894 5209497.7 3265935.6 4426065.1 1128381.4 5563476.2 5801625 2520436.2 2986597.7 3257232.9 5105157.9 3754234.3 3143943.6 6451610.3 5040180.5 3386538 3484560.7 3017347.6 4143783.3 7331279.3 3897794.3 2988689.2 5364156.7 4205065.9 2384066.4 5678697.3 5907093.5 5150772.1 1458429.5 3854838.9 5883422 2016975.4 3053686.9 2982057.8 4042310.6 2606447.2 5332908.3 2125124.9 4624371.8 2808734.2 2637002.9 1833998.6 3405981 3944021.8 5380828.1 2900401.7 4996708.4 5691026.4 6062720.1 5513526.8 6428610.2 3542781.6 2621205.5 5932055.2 328.0115_192.2 C07637 Diloxanide furoate M+H Multiple InChIKey=BDYYDXJSHYEDGB-UHFFFAOYSA-N 328.0115 192.2 3 328.0115_263.6 2137512.7 2750496 1529452.6 2374266.6 2173503.5 3716729.4 3706214.9 4984210.2 2321137.9 4207096.5 2114823.4 4976813.7 5552491 4634975.1 4478013.2 3465304.5 1370412.6 3389147.5 4181343.2 5036639.4 3512980.6 1724882.4 2991877.4 3005846.8 3299667.6 3211050.4 1870741 3769873.2 3361131.9 3751064.3 5277672.8 5869134.6 3800644.1 4615872.3 2699472 3370687.1 4816881.8 6581160 4854985.1 5445253.6 5001197.8 4385247.3 5151257.2 6124996.2 5566119.4 3789772.2 6224258.1 4456831.5 2984244.7 6208037.1 5255939.9 1441367.6 4199303.1 3976442.8 3021930.1 2460904.8 5050708.2 3650998.9 3066881 2664567.1 3421055.6 3953599.8 2255610.2 2439743.8 4068867.5 5443313.6 4356273.8 3212184.5 5495602.5 5525834.7 2233892.4 3951647.3 5411088.1 4037852.9 7122259.8 7487609.1 5449168.3 4145356.5 5835715.8 5231959 3613211.1 857929.5 3223037.7 2311429.6 3437716.3 2317619.5 3410605.7 5617132.9 5322040.6 4376679.1 4183046 4807319.9 3351173 4493638.3 4122667.1 2665383.8 4500100.6 5950469.9 4558126 3729470.2 3141548.2 2400199 2320172.6 3644942.5 3759693.7 6073334.1 6039300.3 4536543.2 2431489.9 2371735.9 4062555.1 2702944.1 7074760.4 3100398.7 3593258.2 3324546.9 5284408.6 4464091.6 3769296.2 4548632.5 2786538.1 2834607.8 951326.8 4170097.6 3276853.6 1201801.8 2777164.8 2794880.6 5570648.4 3339975.9 3730754.8 5241179.8 3069624.1 3871427.6 4052753.2 4605763.2 3969982 5726032.8 2713079.2 2729776.9 5065836.7 3318781.4 3490465.3 4889705.3 5410641.8 3709237.5 6117255.9 4035558.5 6458412.7 4189982.3 3260154.4 4141501.3 2740332.1 4477760.8 4439721.4 2534072.7 1662925.4 4820424.7 3803856.9 1583238.9 3576271.1 2696992.3 4433842.2 3544745.1 2112481.6 1702271.6 4422518.8 2404307.4 1557946.7 4123673.4 5011495.4 4854928.5 3816562.1 4456396.5 3474910.3 1950889.7 5001944.5 1405502.2 3611345.4 6966622.3 4630939.7 4953636.4 5752222.6 4121866.1 5830864.6 4815640.1 6428665.4 6430477.1 4032496.3 5496512.6 4556010 4198358.1 5777305.3 4220599.8 4172830.4 5861815.1 3219550.4 3882731.3 4017838.6 6527294.6 3138925.6 2243424.7 2992203.2 4435190.2 2916373.4 2795194.8 3597699.2 2648040.8 3175294.9 677076.8 5648263.2 1834732.2 1244589.1 5215862.1 5339195.5 5214266.2 5228902.3 3573823.2 3738423.8 3685607.2 4671308 5697370 3227855.6 6344712.1 5930673.3 5558447.4 4303520.8 4832463 4500032.4 4116838.2 4279243.5 3096439.7 3074939.1 4698735.3 3002418.1 3763098.1 4128886.9 4352472.7 2459360.1 3282867 4268039.6 6505083.9 6345010.8 3827815.6 3275699.2 5175262.8 2521342.3 328.0115_263.6 C07637 Diloxanide furoate M+H Multiple InChIKey=BDYYDXJSHYEDGB-UHFFFAOYSA-N 328.0115 263.6 3 328.0673_61.7 1834005.2 0 0 0 1997500.9 2401471.7 3836620.6 2767254 3013916.2 3436734.3 2855501.1 2455140.5 2548853.2 3575276.5 2384365.9 3380580 4420042.2 1939280.2 2135501.5 3112617.9 3284858.5 2121588.6 2884873.1 2392664.5 1475920 1954563 0 2170054.1 5848760.3 3730559.7 1924632.9 1986699.1 1873119.5 5501205.5 4645989.9 2532331.4 1341195 2028447.3 2847485.5 2397625.3 3784136.3 1677572.2 1673879.2 2202166.7 3471880.4 2872125.8 1985544.8 1668513.4 3446548.4 590499.6 0 0 0 0 3414997.9 1651224.3 2970811.8 2714222.5 4973371.8 3999991 1981451.4 1912106.8 2809100.3 2918168.3 2323894.5 2248562.1 2117009.7 3135184.5 1836893.3 3587484.1 2127487.1 1160331.6 1852497.9 2814435.7 0 0 1472731.2 2260653 2021099 4283498.8 1391010.5 4892356.5 2504057.9 4489111.6 3863667.8 3262272.3 2544048.5 4184397.9 2710332.5 1393227.8 2255112 1375662.1 2867970.8 1369387.6 2732417 3020475.3 2959043.9 0 0 0 0 1498591 0 2730726.4 3354762.1 4356218.9 1858023.1 2695851.7 1727295.2 2713848.6 2798421.1 3513602.5 2159325.8 2262803.7 2081924.6 3260193.8 2115753.6 1904272.7 3728492.8 2289051.4 2381978.6 1647760.8 2337441.8 0 2209354.5 3667664.1 2533320.1 3117405.3 3007935.6 3023077.9 3700611.9 1972159.9 1743305.1 2170038.6 2220225.2 2781876.6 2719688.5 0 3236890.5 1635526.8 1857981.4 2986043.7 2701040.9 1971850.9 1752333.6 3341797.3 6643493.5 5996688.8 0 0 0 0 1841907.5 2460615.9 4488201 4562015 1135259.3 2635337.5 2526370.5 1811189.8 1644470.2 1929377.7 1645494.8 1609044.1 1877625.2 1543732.7 1714288.7 2790051.6 2445108.5 2420809.1 2777856 2289970.1 3044624.6 0 0 2628996.3 1730481.8 4287131 2281306.6 3160712.4 2222204.8 1522195.3 3132324 2384852.8 5085886.3 3850818 4338137.5 1710282.7 3649266.1 2038160.8 2694530.2 3010236.8 1688038.3 4880940.8 4001447.6 3369440 0 0 0 0 559322.8 933927.1 2606490 5238359.5 2906908.4 3571708.7 3323126.4 3583070.8 3972616.6 1428605.5 2229103.9 2507809.4 2867910.7 3562009 2759354.8 2590114.1 1897879.1 3428388.6 2025305.6 2191103.4 2233218.9 2867818.4 0 0 2027240.5 3739537.8 1984449.4 3699867.7 2684064.5 3635102.4 2676298.5 1927606.2 2001328.3 2261666.2 0 1652828.8 2668930.7 4066765.7 1874848.2 1677666 3053398.2 3482017.1 3425485.3 0 0 0 6115391.6 328.0673_61.7 C14427 Diflubenzuron;N-(4-Chlorophenylcarbamoyl)-26-difluorobenzamide M+NH4 Unique InChIKey=QQQYTWIFVNKMRW-UHFFFAOYSA-N 328.0673 61.7 4 328.1001_63.5 4228875.1 0 1091099.6 3174616.1 582858.1 0 0 0 263564.9 1175807.6 0 0 1597041.4 281728.8 0 0 0 0 1864789.3 528209.1 0 0 0 0 0 967762.2 1024117.7 0 618970.8 241990.4 2467611 1074368 0 0 1383476.6 0 0 1388018.8 838064.4 233893.9 896281.2 0 0 340776.2 670049.2 950391.2 1063528.3 470630.3 984123.8 0 0 0 2639855.2 2688775.8 243912.8 0 1046279.4 1438134.7 307663.9 367016.1 573576 0 382929.7 313764.8 440391.8 989725.2 739010.7 516213.1 0 362754.1 0 3379658.1 471502.3 0 2433793.7 0 0 719765.9 302623 1328602.8 408329.9 1751509.4 542084.3 643442.3 1176497.5 654061 1324482.8 0 407974.6 0 400509.1 861825.6 2100623.1 0 632994.3 242386.1 0 1509807.5 2227754.6 0 0 1552634.9 1375775.3 677713 702360.1 187398.8 1916191.2 233716.6 323010.1 528422.5 424244.3 326795.1 427934.4 2222256.9 0 335986.4 84554.7 0 2698372.4 0 0 0 2662764.9 1698725.5 627135.6 0 152267.6 2697963.6 0 1416309.9 545244 0 376335 465060.6 761217.3 0 1646037 0 2782740.7 346325.3 1207390.6 251793.7 1869210.6 2293188.2 268509.5 150456.2 2195303.1 1924239.1 0 0 0 0 0 0 266340.2 0 0 917208.5 546054.4 362864.8 0 1176798.4 2320236.8 226278.5 1304608.5 436529.9 961073.8 2257436.4 0 0 0 3523022.9 0 2700868.6 0 0 516073.7 434992.6 924613 443207 1926226.9 0 0 625958.9 206888.1 1091473.2 0 817800.7 523114.9 276782.7 456662.7 407775.9 2519731.5 652517.4 0 0 0 0 0 0 1428032.7 1130161.7 184232.6 0 2155191.3 1335925.4 1942261.3 277946.1 999113.5 1362803.8 144009.5 2768480.2 594799.8 165025.6 647266.9 809063.2 1319446.9 233873.6 140611.6 1765316.5 3594368.8 495886.9 1507844.7 1685827.2 535224.1 278425.7 0 525164.1 1011707 874832.2 1403535.9 2243947.7 1044144.9 3028623.3 0 467540.6 263346 0 0 81721.8 539131.1 2719449.6 364037.2 0 750973.5 0 0 328.1001_63.5 C11235 Diclobutrazol M+H Unique NA 328.1001 63.5 3 328.1538_28.1 0 0 0 0 0 3711864.1 10859072.9 10163566.9 0 0 0 0 0 0 3555245.2 0 0 0 2883393.9 0 0 0 7916542.6 0 0 0 0 2741031.1 0 0 0 0 0 0 0 9323029.9 0 0 0 0 0 0 0 0 0 5039499.4 0 0 0 0 0 0 0 0 1211538.7 7904531 0 0 0 0 3637751.7 0 6863942.4 4211747.8 0 3120615.7 0 0 0 0 0 0 0 17270062 0 0 0 0 0 1169880.1 0 0 0 0 0 0 0 0 0 0 4957696.5 0 3413862.3 13483454.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2732003.6 0 0 0 2866615.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13775933.5 0 4251232.5 0 5447489.4 0 0 0 0 0 3947348 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4187152.9 0 0 0 8306991.8 0 7552198.4 0 0 0 0 3704438.6 0 0 0 0 0 0 0 0 0 0 0 0 3053256.2 0 0 0 2733981.9 0 1726712.7 0 0 0 0 0 0 0 0 0 0 0 0 4523191 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5808470.6 0 4647584.5 0 0 0 14300280.7 0 0 0 0 0 0 0 3825491.7 0 0 0 17383817.6 0 0 0 0 0 0 0 0 0 328.1538_28.1 C02106;C05179;C07252;C09365;C09366;C09400;C09410;C09541;C11778;C11781;C12326;C17591 (S)-Scoulerine;(13aS)-581313a-Tetrahydro-310-dimethoxy-6H-dibenzoagquinolizine-29-diol;Salutaridine;Sinoacutine;56814-Tetradehydro-4-hydroxy-36-dimethoxy-17-methyl-morphinan-7-one;Naloxone;Boldine;Bracteoline;Cularidine;Cularimine;(S)-Isoboldine;()-Isoboldine;Isoboldine;210-Dimethoxy-6aalpha-aporphine-19-diol;3-Acetylmorphine;O(3)-Monoacetylmorphine;6-Acetylmorphine;6-O-Monoacetylmorphine;(RS)-Scoulerine;Scoulerine;(S)-Corytuberine 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=UZHSEJADLWPNLE-GRGSLBFTSA-N;NA;NA;NA;NA;InChIKey=JZRYQZJSTWVBBD-CEVVSZFKSA-N;NA;InChIKey=JJGYGPZNTOPXGV-UHFFFAOYSA-N;NA;NA 328.1538 28.1 3;3;3;3;3;3;3;3;3;3;3;3 328.1954_73.6 0 0 0 0 244938.3 0 193039.9 0 493973.9 69029.2 0 136569 0 229121.6 193094.4 0 138130.8 0 659887.7 560408 593807.9 359026.4 237032.4 619277 0 0 0 468231.4 2180076.2 0 256354.6 0 0 503204.9 1638011.8 0 458834.8 0 0 0 90332.6 1148945.9 0 332988.9 1158748.3 63780.9 0 0 0 0 0 0 0 0 347414.9 169155.9 0 0 2198205.2 466698.2 0 473111.7 0 795806 390478.2 235683.3 0 315559.2 0 208986.1 0 0 524179.9 301356.2 0 0 1211116.1 784566.5 0 162167.4 0 0 0 78783.3 0 204299.1 0 0 219019.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 505960.4 0 497221.5 0 628057.8 0 419745.7 0 0 500318.6 0 0 0 187983.4 0 0 0 0 283455.7 0 579108.7 0 0 0 0 0 267351.8 456847.6 0 0 218245.7 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 394419.6 0 0 0 381663.8 347577.8 0 0 0 2505955.5 0 0 371418.5 0 0 0 0 354706.5 0 393335.7 0 0 378532.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239044.1 0 0 0 312806.5 0 0 0 0 0 0 0 356343.1 0 0 0 0 0 0 0 0 0 0 1337444.4 0 0 0 0 0 0 0 0 0 0 0 0 308714 0 338070.4 0 0 0 0 0 328.1954_73.6 C18539 Sethoxydim M+H Unique NA 328.1954 73.6 3 328.23_25.8 6003528.9 4243063.9 0 0 5861084 10611832.5 8270337.9 7243128.2 9239804.8 34115271.4 7333758.4 10142487.1 7669935 5781039.7 7256528.2 7048355.4 7152176.9 6298413.7 9765287.9 8503667.8 14740085.8 17652546.3 7516273.9 7085139.1 6169504.1 0 4507019.6 8776631.8 16062169.7 7513474.8 8452948.7 7473690.7 7210579.3 14802909.8 6729097 7117764.3 6524822 7053845.4 5140955.3 10014058.3 7427505.3 11011909 7475372.6 8141949.3 34338834.5 12234003.4 7327746.3 5488627.9 0 3806675.6 4471565.4 0 0 0 8665014.8 5790220.3 9817318.2 9645283.7 12158752.6 7603518.5 3235512 6686673 5398696.5 11172531.8 2351533.3 13392243.3 5870273.2 8391921.8 12045681.9 26306278.2 5144840.3 4565972.6 13147367.3 14848736.4 0 650265.3 6505853.1 15951754.8 1795001.8 11207009.9 10213844.6 8224349.7 2744419.2 4342268.2 16866166.7 6227855.3 16110464.2 5306660.1 7778635.6 22144466.9 5751958.9 11844255.5 4010401.2 13251230.6 6396377.7 4990132.2 7522360.7 0 0 2831840.1 0 2602390.5 0 6006674.3 15331780.3 15310106.6 18729094.8 1558401.4 15020804.7 14105767.3 8637938.1 1239364.7 10440784.6 6610523.8 7393049.8 9125570.5 5666129.6 5503681.9 4528188.6 20256048.9 1838624.3 8085719.9 6485198.8 0 15933923.2 13678678.2 6442391.5 4954444.7 7638900.1 13601275.7 4649653.4 15520390.6 11029654.4 1412496.6 5800582.8 10948074.6 15259371.4 15512831.2 19173539.4 18223977 7755290.8 13835390 1845627.2 5963743.3 11253699.4 11594890 0 4329155.7 893850 2661055.5 4342786 0 4538171.4 3360301 12835075.2 4869713.8 6680363.7 7366192.3 5633986.9 3477622.1 0 8424119 3100994.3 13979993.7 8603673.8 24373046.7 19395210 13693769.1 2403817.4 6300970.6 12864159.4 13589104.6 4440329.2 0 0 5896982.1 4422292.6 3818398.5 24764396.2 5912310.2 5039712.9 17252751.3 12300888.1 11042120.3 8948145 13598042.9 15123841.5 12100663.6 18885908.1 3811047.3 8269435.3 8655179.8 6732917.4 10433505 11607557.3 8316975.5 966683.3 947680.8 0 3253950.9 1691035.2 1083384.6 15723155.4 7284667.2 12073735.6 19355548.4 13383498.7 7003458.8 12516933.4 6967200.9 7207716.9 8342211.2 16969153.5 2056130 6994241.5 14365299.4 16470682.9 18743050.8 6088306.7 12009359 18805827.8 11516194.8 0 0 5473619.1 5527024.5 0 10394803.6 6409581 7516356.2 21024528.6 7024887.5 10316167.8 5540500.6 0 13942087.3 14293946.3 6206971.1 3704815.7 6974806.3 253959.1 5293326.1 15043221.3 0 0 1086101 5073108.6 328.23_25.8 C06863;C15177 Butorphanol;17-Methylandrosta-24-dieno23-disoxazol-17beta-ol M+H;M+H Multiple InChIKey=IFKLAQQSCNILHL-QHAWAJNXSA-N;NA 328.23 25.8 3;3 328.2353_26.2 0 20852761.5 10090171.7 8369491.3 0 0 0 0 0 0 11849838 0 0 0 0 0 0 0 10450813.5 0 0 0 0 18886284.5 0 12035852.2 10561386.1 3477892.5 0 14910105.6 0 0 11415300.6 0 0 10029772.3 17713946.4 0 0 0 0 0 0 0 0 0 0 0 10850346.7 9523701.7 26888734.5 20916666.1 9346737.1 10898463.4 0 0 0 0 0 0 0 10082208.1 0 0 0 0 0 0 0 0 9471367.8 0 0 0 10095425.5 9519576.1 0 0 0 0 5491687.2 0 0 0 0 0 0 0 0 0 0 9379396.1 0 0 0 0 0 10922102.6 12256140.1 25315934.4 16884462.5 9491708.7 8484727.8 0 0 0 0 0 0 0 0 0 0 0 20586020.8 0 13853922.3 17332325 0 0 0 21852776.9 0 10101097.9 0 0 0 0 10273396.1 0 0 0 0 0 0 4604773.7 0 0 0 0 0 0 0 0 0 0 7661435.2 0 21809182.3 22873696.9 7673949.3 8794687.1 0 10713542.1 0 0 0 0 0 0 0 0 8133645 0 20505475.5 0 0 0 9451606.1 0 0 0 0 10040757.2 10420509.1 13103950 14327568.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11348392.2 0 0 8878259.2 12560104.6 25895578.9 21866502.2 10545368.7 10488818.7 0 0 0 0 0 0 0 7853290 0 0 0 0 0 0 0 0 0 0 0 0 9926839 8626896.9 0 0 23929908.9 0 0 0 0 0 0 0 0 0 0 0 10629792.1 0 0 0 0 8455281.9 8520357 22333327.1 0 328.2353_26.2 C14208;C15190 Promegestone;12alpha-Methylpregna-49(11)-diene-320-dione M_[+2];M_[+2] Multiple NA;NA 328.2353 26.2 2;2 328.2484_28.7 13881401.8 19225928.6 13488521.8 13444591.9 30012086 24610390.7 19565250.7 20296169.2 46779124.9 32132647.1 28723274.4 27163656.4 28391699.9 25335973.1 30143997.2 14610052.3 13300226.5 37128377 30706326 31031024.1 16178479 65326750.6 17773766.1 21284443.9 36336954 16304397.8 16575841.1 38286618.4 72862743.6 27711364.2 18086553.1 21499849.6 34249206.7 8059423.5 58437223.7 25502342.9 28657302.3 35348293.3 23014348.6 44699131.7 37791482.1 30839476.7 39073168.1 27721609.5 29655211.1 45132048.7 19071959.9 18895067.4 13004432.6 14178667 24703246.5 23062425.5 17186663 16456069.3 41710226.5 32267740.3 15215283.8 24860708.5 23550377.9 19369996.4 42032213 42518038 38094628.6 45875096 35873260.2 55168868 25024217.1 26672898.2 24843896.9 53227586 31440066.4 28129460.4 18305853.9 24372047.8 12257725.1 16351069.2 25630051.4 28270267.7 27129508.2 35070029.6 26269932.9 32823132.5 76907881.1 18167890.6 34203787.5 18462554.2 33762369.7 26368130.7 22285308.9 38048706.6 16093152.8 21645190.5 10344618.4 19771519.8 16179030.6 27808244 25456600.3 12083617.2 13634608.4 22818752.4 25166001.2 9968862.6 8765338.9 30934556.8 24889176.7 27996552.9 37019891.2 28172127.7 25911258.9 58484338.3 45133781.1 28443541.5 49541993.3 12311966.6 18812376.6 28023018.8 39975334.7 23412282.4 41748297.2 40264390.4 28217060.9 38046926.7 15620788 14319193.3 17060101.6 36614396.1 27688762.2 12204557.3 13815894.8 39027297.2 13358437.1 57044096 44720230.1 39424188.1 14957493.1 46910011.1 28847943.9 10275518.1 47375067.4 25181508.8 22069755.9 41071928 31226861.4 17512704.1 35901597 44103525.7 12423429.2 15197113.7 26344741.8 23875264.5 21465073.1 10963204 31967652.5 22272340.4 35033586.1 22436839.5 24375169.4 27121690.3 27307078.7 32589436 31974401.7 28824738.8 19783606.3 21023873.6 34735883.8 107441691.7 28037094.3 42094757.2 28941675.1 29814285.6 19596459.3 19456123.6 26594463 22329686.7 16659478.4 22803227.3 24004522.7 28891854 30676202.5 30591591.4 35877916.1 45590112.3 30220319.7 21812001.7 28091737.1 29396753.5 59663398.8 16262557.1 24859351.1 24958618.7 27753555.4 24696967.7 35457924.8 26239638.4 45005286.6 30068322.4 22946585.5 18190440.6 21390311.2 20470964.6 15527011.1 14099109.1 36025979.6 23675621.8 25624026.2 44888803.6 27917548.6 19633206.4 24575628.8 40178484.7 20640295.8 27314396.9 83507842.9 23524878 33530350.3 25917179.7 32947777.2 19192838.4 20190533.4 29874208 19876954.8 30337103.2 16632361.4 15676146.4 19525476.3 37832122.4 25185416.6 33730919.2 31106843.7 36249838.7 24944083.4 36932718.2 23268953.8 40103843.2 19705563.7 26898991.1 68317849.5 38002762.3 57550188.2 24679949.1 14621529.7 34359090.8 18691941.9 12919762.2 14949338.1 20247901.6 18394012.5 328.2484_28.7 - - - - - 328.2484 28.7 4 328.3211_23.3 3795405.1 4992460.1 3432641.7 6324496.4 3703749.8 1787962.3 2586760.3 3086257.3 3680203.3 10630518.9 3383753.5 3204727.1 2925520.6 1424967.2 4040426.5 2174095.3 2898148.1 4827734.5 2497774.3 4266953.9 3273167.7 2713352.8 2705453.3 0 4131641.7 0 0 1932232.2 0 3038194.4 3861248.4 3509353 3569630.5 4101994.6 2734605.3 2129004.6 2977760.8 2663017.5 2918637 4780200.4 0 4274824.4 4359525.4 3967392.6 3247410.9 1902512.3 2891082.2 3638370.9 8652383.6 564263.3 1324657.7 0 0 0 0 0 4211084.8 3194690.3 2366236.5 2847718.8 6496346.1 3867638 3174700.5 6626003.5 0 3909660.1 0 3014245.3 3927458.3 5152066.2 6510652.6 5460201.5 2592347.1 2059297.4 0 302930.2 3012836.6 1864620.1 3361740.3 4555163.2 863445 3638650.3 2997772 2705683.2 0 2140065.5 3407711.2 2802949.7 2543656.2 3049709.8 2320827.4 1960773 3812389.8 1780211.8 2407201.4 2959872.6 8119262.6 0 0 940350.5 0 0 0 2059333.5 7698310.9 0 5710210 4527917.4 4222278.7 0 2421102.8 3619715 3979898 2811072.4 6213744.5 2354325.3 2276242.7 4300076.8 5088831.2 4223090.9 930255.7 0 7671712.1 0 2954419.5 0 1666690 5434103.3 3213356.4 0 3085621.1 0 3435513 4268444.7 3127065.4 2200268 4338982.8 731919.7 0 4175043.5 1794898.9 3927258.8 0 0 2819398.3 2998138.8 392658.2 0 0 441379.8 0 0 3194216.4 0 0 0 0 3832002.7 2546866.6 0 0 4582325 0 3895669 0 0 0 3834024.6 0 0 4509081.1 2822820.4 0 0 0 3088186.2 5662687.1 3021410 2971649 0 2334930.7 0 2369463.5 5546779.8 4390155.3 0 4848872.7 3727898.7 2620828.9 3849013.7 4008542.3 3673785.7 5111979.5 5146549.4 0 2351336 0 0 1605105.4 616208.5 0 0 4185018.2 0 2207186.5 4646136.9 2834290.3 3507799.4 5176264.4 0 3635116.1 3867688.5 3071730.6 3587124.7 3596042.2 2441701.9 6055072.5 3212243.2 2545536.4 2566498.7 7324211.9 3693015 0 0 1844324.7 4167153.9 3395418.7 2937933.9 0 5113240.3 5442521.2 6298849.6 2229862.4 2635805.9 0 3028442.2 1155676.5 4598264.2 3403667.9 4221802.1 2671597.2 5128067.7 4708981.3 0 0 0 4246250.6 328.3211_23.3 C13914 NN-Dimethylsphing-4-enine M+H Unique InChIKey=YRXOQXUDKDCXME-YIVRLKKSSA-N 328.3211 23.3 3 328.7564_57.2 14858091.4 56898701.9 43619070.1 50393931.6 18992308 24627677.8 21188286.7 18424120.3 22716035.2 22416279.4 20524317.7 17911117.1 16844148.8 21160160.7 19856332.3 19130225 23002215.2 23340556.7 21064898.5 21369237 21118548.6 22728095.5 21361282.9 19568259.2 23376969.7 50827295.7 48035272.7 36397769.8 22719314.9 25513153.5 20295178.7 26345927.7 23167245.1 18375063.2 25712401.8 19069589.4 21836115.3 21171715.4 19737032.6 18122197 14174187.4 23583532.7 20725321.6 17681283 14138679.8 18703869 16765715.4 21858525.6 42773997.8 44051622.4 48842575.8 62929595.9 48749412.1 50452257.1 22082658.7 22138436.8 18854529.5 19811046.9 21476882.7 18850270.2 24113751.7 20146472 23489937.7 16608291.7 20070501.1 19599006.6 24310954.4 20508697.2 20834720.6 18896026.6 19240620.1 25186413.8 19051092 18073446.2 47733730.5 44000092.7 21481497.6 17605218.1 18632778.6 18887450.6 19584615.1 18255276.4 26625939.6 18443075.5 17385711.3 19720524.6 19000954.6 16099637.7 20618295.4 32391193 22914818 17789600.7 32623437.2 24013490.5 19717999.7 17843045.5 21667292 39035077.3 37926727.6 48302360.2 50470256.1 41655943.2 40175746.2 21538295.9 20772787.5 16944014.4 19072462.4 20115871.8 23560339.4 21050192.5 21345095.6 17107146.8 19735424.8 20006021 24879360.2 18437551.9 19581387.3 19888960.5 22771407.4 20599109.7 20603395.7 20968943.8 22411990.9 44002074.5 20980287.4 20441151.7 43900065.3 19228743.9 17775393.5 17663629.6 19779584.4 23112893.2 21752302.7 21250287.2 21108932.9 20959087.2 18910573.3 0 20574951.9 18300924.4 19877585.3 17311467 19734958.1 18307642.4 23018026.5 20911677.8 50301040.1 51982639.5 60905090.9 62962382.9 65238005.2 34968138.8 26597989.7 19859375.7 21405512.6 22881207 21922132.9 17806805.1 26528382.2 23351769.3 23506553.5 22209016.9 24663109.3 21490381.6 24649855.6 29218085.9 21542960.5 19899358.9 23032392.6 19713566.8 21656689.8 18557830.4 20207316.4 40808862.2 32945470.6 17881817.3 18315798.3 17681122.8 19229932.6 21052319.4 21912702.2 17756081.4 17586109.2 18113272.9 22123503 21777340.4 16821264 21624699.3 19280477.4 20346151.9 20318984.2 16736524.1 16592574.7 20893077.6 21992298.5 20882059.3 47846807.4 45515921 42204550.2 54085857.7 45126811.2 41364138.6 17948598.6 29035678.1 16877972.3 15561493.2 22123134 19351665.4 23731630 16822606.1 19648664.4 21901957.3 41548787.5 17811425.1 18610461.3 18047457.9 17928371.4 16327848.5 22320140.4 18005954 19100233.4 21860674.6 49418280.2 43405230 23876675.9 19656881.1 23580308.3 18546072.2 18376693.3 19754571.3 16421581 37405812.7 16837884 17913404.9 0 20064980.6 18198656.3 16115649.2 21735902.9 21576312.2 19325749.7 25033237.3 18789262.5 39254018.3 42313680.9 45383763.8 17629195.8 328.7564_57.2 C08505 Purpureacin-1 M+H+NH4 Unique InChIKey=HKMBLJVHVBJAIH-UHFFFAOYNA-N 328.7564 57.2 4 328.8023_55.9 9823239.9 0 8764683.2 0 10795195.8 11914560.4 11772237.6 10600960 11412584.8 10838362.1 11359434.5 11279551.1 11061957.3 10668538.6 10180755.2 12522543.1 10192088.7 11053689.9 11595662.1 10862737.1 11558338 11275769.4 11369675.6 11705570.8 12017866.2 0 0 18674394 11555937.6 12725509.5 11343744.2 11382020.9 10935287 11153353.3 11520396.3 12632582.2 10523033.3 10538037.9 10778718.4 10629754.4 12307694.3 11169623.3 11289578.9 11003922 13579897.5 14262786.7 10938335.2 10256866.2 8742828.2 0 8673387.7 0 0 0 16203610.4 12295190.8 10855848.1 11079649.8 12054052.3 10949117.4 11985023.8 12148732.7 12435385.3 13372991.3 12675906.8 12577589.3 12482212.1 10911177.9 12312252.5 12836169.4 10675097.5 10863136 12127195.3 12284231.5 0 8727186.1 9983886.2 12324807.7 10540422.6 12132111.9 10799089.1 12422414.6 13157800.4 11010911.4 11933474 10532388.2 10947857.9 11598897 10987228.6 9332708.1 11852123.5 11819743.7 7078150.5 12071459.3 11898289.5 10328318.9 10838924.5 8624728.3 8580363 0 6797081.2 6270421.1 9646235.3 12714589.9 11299891.9 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3537828.8 9377216.9 9917935.5 6710269.3 5006602.4 8718391.7 7708170.4 5757343.9 6165831 8448796.5 7977650.2 5899716.8 8267928.3 9015226.5 8738348.7 7851848.8 6748996.9 7615861.6 7384123.4 7456389.8 7373099.6 10290292.8 2267899 2619439.7 4617182.2 9243180.1 12416777.4 7626126.4 10167430.4 7495004.3 6850278.9 9522834 6269265.1 7392227.6 8500118.5 4683767.9 8229401.4 13886592.9 9739796.8 10849405.3 9611366.2 7189067 8326543.4 10890404 10618028 2824494.6 3276088.2 3429069.1 2740655.3 2672681.1 3408925.8 8691095 11846915.7 6019566.4 7850099.7 10587736.1 6698374 10815877 7961940.3 8947312.3 6156234.4 7697158.2 11352104.4 11325253.6 6632216.2 11746960.7 10666904.4 9420579.4 7813537 8192243.4 9901554.9 3185077.3 2246852.6 8176216.7 7326981.3 8616444.1 9484043.2 8005408.8 6724909.7 13162615.2 6564884.4 7334256.9 6242903.3 7061594.4 6335214.3 8171721.8 5799340.1 7980427.1 8113389.9 4997831.4 10258238.9 10234876.1 6403040.2 8376535.3 2955042.2 2608818.9 8072636.8 3076181.7 3036448.3 3046117.4 5784487 10080925.7 6650480.5 10583279 7428788.6 13442201.1 10242640.5 8026998.5 6861733.3 8607281.1 7009726.4 11082677.5 7592354.3 9181896.1 5606895.3 6197532 9040263.3 7304219.5 8465259.5 9564815.5 2555757 9082817.9 9456477.8 14174760.3 6862896.1 5635410 5661937.5 6109584.6 8010672.5 9868443.4 8206079.4 9361430 6122006.7 5793967.1 0 7035996.9 9334409.1 7472564.5 8931140.4 7222813.5 7647169 8324273.7 8669565.9 3130218.9 3576244.8 1923457.3 2714774.5 4368751.7 5505961.3 6303521.5 5169842.8 10725689.7 5759192.6 9625443.1 3937327.4 7171547.6 12479638.4 9787032.2 9797150.3 8716029 10620289.7 11385191.3 12507162.5 10118129.7 9076494.4 5277326.6 7591374.9 6888595.7 8739188.2 6527489.4 2377365.3 0 8979579.3 10337984.6 5960605.7 7180261.5 8935371 9971877.2 7822647.9 7029016.2 8801828.9 5258755.6 7284285.6 5000759.9 6348087.6 5475888.2 9846946 7169789.6 6053551.5 7008949.5 5807131 7993347.7 6485537.6 2821231.6 2795938.8 0 4740736.9 227046.9 1391547.9 8498293.7 8793497.2 6765399.2 6929185.2 8430556.5 7636220.3 5753064.5 10798175.5 8398581.9 9280411.7 8854322.4 9105845.6 7511945.5 8854376.9 7797872.9 5698336.5 8586562.3 8872090.4 9134890.3 9839916.1 1720041.9 0 9626436.6 7094933.1 9468854.7 6651061.9 5926446.2 7726235.7 7890472.1 3340735.7 6984064.6 7526459.4 0 8776213.6 6408710.4 5528478.1 9830252.5 9894220.5 7183783.4 11589472.7 7767076.3 0 1952884.9 0 9044509.6 328.9841_61.1 C11122 DTP;(24-Dichlorophenyl)(5-hydroxy-13-dimethyl-1H-pyrazol-4-yl)methanone;4-(24-Dichlorobenzoyl)-13-dimethyl-5-hydroxypyrazole M+2Na-H Unique NA 328.9841 61.1 4 328.9995_61.7 9022005.3 6068160.8 10748899.2 13253758.2 13956224.1 18511842.3 17901770.1 12760373.3 14970234.2 11675926.2 11555747.7 13914374.6 12416421.7 21897359.6 14689115.3 19155161.2 17660224.5 16545353.9 12745702.2 11091076 12910074.9 20754906.7 24498315.2 15436477.4 15229312.7 10248790.2 10193368.7 17643753.6 18793073.6 24221846.3 13229559.7 19185326.7 10508117.5 15759721.8 16879719.7 13893771.2 11971219.4 14692884 17107278.3 10503104.1 9212611.3 12709040.4 10333744.7 11536629.1 11643369.8 14195797.3 9568762.1 8911002.6 11359207.2 11672073.8 3735384.6 2210228.4 10835501.9 12941599.6 13537743.3 16425867 12041477.8 12854469.4 28121126.5 14779568 18027655.4 19163597.7 18478412.5 18838937.6 21422175.9 16515870.9 12508580.8 16447622.3 15515191.3 11987907.2 14512804.1 11058212.3 11181260.3 14023492.4 10464729.4 8262382.3 16039453.9 19690542.1 11335075.4 15680383.3 12411155 17740465 16761932.3 14640705.6 14973346.9 15973234.6 11588814.6 16564704.7 13085265.9 14073796.8 17474866 11545100.8 11720101.4 14456397.8 11883848.9 14643419.8 11592711.6 7570158.4 9603997.5 3337079.3 282008.5 8547863.2 11579048 20932212.9 14208970.9 16415690.8 11256042.8 9875620.4 15132087.8 14123708.3 16891974.6 18213178.4 16243723.5 17016544.8 14892128.7 10732029.3 11197406.9 19602829.5 16277938.1 11996696.9 16073571.7 17832779.4 10685791.6 9303966 12828856.7 10103133.1 19343578.1 15645421.4 14958682 13636450.8 14437825.1 10326532.7 14552591.5 11492724.5 10667027.4 20576578.7 17976952.6 0 17012931.3 13616564.2 18529814.5 11066508.1 14576191.5 14078549 16195456.6 21456793.7 14135632.5 14032769.3 2149036.4 4327389.5 14714247.7 7532306 17478960.6 17911593.7 17610415.2 25239139.7 11346621.2 16739748.9 11130012.3 12902656.6 12433575.7 11249810.3 14716981.8 12104698.4 15716932.7 14610279.1 11181260.5 12818083.9 19079240.1 22904226.3 17829076.9 15310985.1 18444383.4 13855433.9 6007183.9 15216427 11915769 18184513.9 12520259.1 13057302.4 14365682.8 14344507.7 13857497.6 11490359 13981057.3 11167341.1 21364348 9546647 17632190.8 11632848 10482976.3 15581957.9 11299359.1 11539086.1 16107351.7 20683441 13954250.2 12861998.7 3522389.6 2208417.3 10103457.7 9093104 14668690.4 21540183.3 16776948 22082558.8 21896380.1 19931519.7 19225296.5 15218872.1 13533853.5 17947692 13268025.6 16971721.6 13381891.8 17967378.2 14765692.1 15188634.4 10842502.1 14459183.5 13058335.6 13361472.7 8758516.2 9989691.1 14764160.8 15303043.5 20221618.1 16814176.5 15710415.3 15159689.5 12700591.6 10012673.3 13507617.9 13660090.1 0 10367223.9 13466475.3 16868079.4 15802811.2 13648602.2 16038957.3 14253934.5 13139143.9 9342483.9 7633040.9 1969370 10693684.8 328.9995_61.7 C13127 Bropirimine M+ACN+Na Unique NA 328.9995 61.7 4 329.0051_170.1 17831015.8 37791611.5 30005168.6 32211993.5 23543454.7 46146122.5 34551566.6 30968263.5 44987423.6 16814285.3 60141819.6 47136296.8 59181517.4 17746016.7 36053471.7 49153534 33675005.3 25339647.4 11795564.2 5978748.7 39178555.8 14495060.1 65271040 42995630.2 61237823.1 41092529.4 20158846.6 35419432.7 79482449.6 28065982.6 35766370.2 54089314.9 66454190.8 20839638.8 41985147.6 36490195.1 22093989.6 44688802.6 24495595.5 71181602 51549070 34585408.2 72246052 58508334.6 31237000.1 55194134.1 51218103.8 61032404.4 56600412.8 77810984.6 45074211 889115.5 57364463.5 0 47517657.1 46711995.1 19505687.9 1285243.7 31022577.2 51497309 23589985.4 34845909.4 54315241.9 54929241.6 53602171.6 43596353.2 45418153.1 32301112.4 41956171 71343737.7 63404540.9 73811022.3 36576842.1 21097616.3 38792498.3 55383476.4 34702608.9 49270884.1 40704095.1 49740458.7 42180131.8 55836309.7 30688275.8 26900192.5 30710678.4 63271776.6 46704969.4 29784907.1 27689737.1 53262623.1 60476842 34058629.8 43948658 75997593.6 73844432.1 64373048.8 31645115.6 22854867.1 31557017.1 38368071.1 58217733.5 49017776 54855261.1 52018972.8 34524753.4 4252495.5 44306621.8 58839668.9 28525701.5 67314407.5 53287654.8 32621595 39907299.3 11016591.6 38687894.4 34344101.1 1750948.7 27603139.2 18078380.4 48911206.9 35297745.7 52882237 15424998.3 52529329.1 56063758.6 17414319.6 66736258.7 33904233.3 16201594 54213886.9 35484130.8 50308682.8 71203823.3 17115907.5 26378121.6 26397308.9 43080299.9 23824862.3 34570990.2 55557580.5 64896760.3 30024843 56437392 33912587.4 45099135.1 63631425.3 74379220.8 40940260 35951289.6 48232938 73832453.8 29311141.4 52844124.9 56028962.4 30835957.7 54411697.6 8070666.9 16085657 50103648.1 9486569.8 16022850.2 40167606.6 40784300.7 64753258.8 36964553.6 14724805.5 31738795.9 29002274.6 35580778.2 14130495.3 25171642.1 55544131.1 63180968.8 47810522.5 42340944.8 68330262.2 38204450.4 59442460 52015997.9 53153046.7 41153082.7 54632567.3 58036193.2 0 45211535.6 44216705.9 22598289.1 61487153.5 34978331.8 70383067.5 39167578.4 51953876.6 58055508.4 58788024.5 55857094.2 41888516.9 30873968.3 14569518.6 47795330.4 38454212.3 59827500 46462301.8 40914648.8 46732767.3 19486155.4 65650568.9 19473233.5 79175914 37788353.9 36436677.5 27015991.5 68398598.7 77401824.8 35320367.4 46204321.8 54036928.1 50935161.1 9581086.3 22640813.1 59365830.5 41956962.7 10216796.4 69011415.3 32998712.7 42477241.3 51052465.7 59435185.9 52917148.8 62123397.4 61523687.4 26753525.4 49051481.3 44794343.9 5982928.1 36877949.8 49790334.3 35621187.2 38493276.3 34983930.6 26747805.7 7505004.8 35064421.7 27694454 22009705.3 66120598.6 28761037.8 23545453.5 329.0051_170.1 - - - - - 329.0051 170.1 4 329.0308_74.1 8012877.1 6959638.6 7433334.5 7083321.5 6517296.9 8732563.7 8882156.2 7856593 9422245.7 8831364.5 7069911.5 7908612.4 6276154.4 7420934.4 7546034.5 7429318.9 7289520 7261553.2 9109550.6 9243996 10014959 9413148.2 7764045.4 6291105.5 8866772.3 7151157.5 10215467.7 8260227.9 10774680.4 7196496.6 8480581.6 7966549.9 8211390 8356885.4 8231228.6 8242533.4 7591598.4 9322686 10146190.1 7003157.4 7420867.3 7671557.1 8041156.6 9035409.8 9272061.7 9723925.9 9134166.5 9005729.2 7646908.7 7516420.6 70223075.5 37344022.8 20851300.5 12388401.4 9891126 5810365.7 7921755.1 8885121 5525157.9 6440935.1 7431335.7 4742769 6021333.6 4397665 6876612 7038671.1 6738144.3 6224254.3 6837552.9 7912078.5 4439004.2 5949810 7208392.3 8874071.5 18676069.7 33349091.2 5490399.7 8593296.2 7619169.2 8535271.1 6618757.6 7835735.7 8374575.3 4800308.8 6141753.9 7266880.9 6723099.9 5378963.7 7111072.1 4655107.1 7127530.5 5255439.3 7003966 7285623.3 4919024.3 6867784.9 5841236.9 27612148.4 4469587.2 46688238.2 45488815.6 25354027.1 13772406.8 7875832 8699198 7970011.6 7780935 7529586.5 6412531 8610590.7 7703530.2 7335951.9 8583420.6 7371024.5 6933411.6 7502640.3 6069914.8 4799508 6613368.7 6951802.9 5746190.1 6044195.9 7034842.8 17016890.1 7784558.3 6205693.6 7801895.1 7609730.1 5780910.7 7524629.6 6454222 6356213.4 7451284.1 7565211.7 6288897.3 5804701.6 6568449.3 0 7188614.3 5998905 5961912.1 7267341 6613186.8 5977243.6 5844400.6 7512143.5 21694641.1 46204508.1 29818839.1 16201338.8 9636494.4 3383891.9 4465609.1 5382156.2 8373935.5 4088485.5 7165717 4604223.1 4274934.7 7104595.1 7407484.3 7003469.2 3171171.6 6969412.5 5931455.8 7083214.4 8052579.8 7722415.5 8572073 9504977.7 7710786.4 7485577.9 6844219.4 10862335.5 3649534.5 5993450.9 7181600.5 10394646.7 8478997.9 9376365.8 10067543.2 6523683.7 7815664.2 8443882.8 9364949.5 7381870.1 7896772.1 7561938.6 8105558.4 7736362.1 8291838.1 7063528.4 6764568.5 9646020.8 8717090 7935771.1 36338989.8 32282447 50055589.1 34695318.4 12902741.2 30497699.6 8122462 4855079.1 9003559.2 7579532.9 7305511.6 8881674.3 9869460.5 4743451.2 8348025.1 7597444.3 7091088.5 8414636.4 6137572.2 9148111.8 9153515.3 7983907 8324193.8 8913915.2 6824534.5 8597931 27380692.2 52250737.2 6976149.8 8160285.8 6040933.2 5462339 7101688.5 7644204.5 8458779.7 7195680.8 8449325.1 6617800.9 0 8116833.7 5843945.2 6014699 4422365.4 7624490.3 7051628.3 6838524.9 5152333.6 4473489.1 4347069.1 12472942 6224065.8 329.0308_74.1 C00655 Xanthosine 5-phosphate;Xanthylic acid;XMP;(9-D-Ribosylxanthine)-5-phosphate M+H-2H2O Unique InChIKey=DCTLYFZHFGENCW-UUOKFMHZSA-N 329.0308 74.1 4 329.1538_82.1 6330944.9 648509.7 2293182.5 4043947.5 2383864.1 3482121.5 3116760.4 2993373.4 3214651.7 2160754.8 3021940.6 2510220.5 2436095.9 1874546.1 2592082 2940169.8 3469515.3 1951454.8 3389077 3150795.5 2457796.8 3451434.5 2620552.1 2925942.7 2291951.5 0 1750585.7 0 2280077.9 2238945.7 3240110.6 2617567.2 1877913.8 2652926.5 2617605.9 2780929.9 2990802.4 2849481.3 6505846.2 2977028.3 3148769.8 2538066.9 3062687.6 2870027.1 5142053.2 4345760.2 3353191.5 3325421.5 1625239.8 1511912.8 0 3034105.2 2691177 2725571 5250282 1618649.7 2687113.1 2866588.5 954527.9 5346987.1 1860581.7 3015631.7 2276621.2 2506158.3 4380955.8 3766574.4 7595515.2 3301354.9 2828569.2 2553918.2 2428572.5 3373590 3160091.8 3458078.3 2219674.6 2168163.3 3173412.6 2423571.9 2519748 3109087.6 2147645.8 3953894.4 2794996.1 2606585.3 2575416.3 3961576.3 2614511.7 2704237 3993280.5 2340784 2753336 2207945.6 1015878.4 2569381.7 2755532.8 3308274.3 4724802.6 2640012.5 2601711.1 0 0 3420316.6 767679.7 5972011.7 5497644.8 2385813.1 2473066.1 2527042.4 3034319.8 5142629.5 3486097.2 3588674 4322752.7 2774262.1 3477328.2 2280605.9 2455201.8 1929340.8 2305305.8 2572332.4 2302609.1 4027147 2304513 656494.1 2979845.1 3196659.6 2115670.8 3050326.9 2974266.8 3736236.5 2465482.9 2284051 3423074.4 4039449.8 2650774.1 2461787.8 3441356 0 4787984.8 2579362.8 3781942.6 2362253.1 3155053.2 3139362 3218856.5 2721602.2 3193561.2 2030899.6 4498282.8 1794906.9 3556753.9 0 1637760.7 1548144.9 3635003 1022593.4 2248924.9 2284815 1651793.9 3808783.5 1911908.9 2542795.7 1458462.7 2948987.5 3438731.7 3203843.1 3027491.8 3363581.6 3886098.2 4137461.3 3545737.5 4596496.1 2542693.5 3635830.9 272822 3426454.1 2436109.6 4116583.1 3778226.1 4669623.5 3555687.4 2301785.7 4077880.7 3682709.8 4764435.5 4691796.3 3305805.5 3906896.1 3697741.8 2218728.5 3286193.9 3886575.1 2968490.3 4971971.8 2609871.5 3490006.3 2843927.7 1250172.2 2119555.4 1899296.2 1961077.2 1881581.7 3156150 2599962.6 2861615.2 3610396 3024133.9 3294024.3 3270440 2211782.9 3209261.9 3788223.1 4742281.6 4508568.4 5190121.1 7507323.6 3681367.7 2838437.3 2986213.9 3274485 4333492.4 3663309 2260136.4 1545224.9 4033015.3 3255680.7 3857909.1 3373154.7 3467706.1 4274904.1 2659597.4 2460643.1 2940759.7 3084483.3 0 3299881.1 3984383.8 3232013.6 2132581.1 2927359.5 3415103.8 2667860 3465729 2392339.3 932403.9 1112627.3 2728994.7 329.1538_82.1 C03172;C07898;C14345;C14724;C14938;C16507 S-Methyl-L-methionine;Naphazoline hydrochloride;Bisphenol A dimethacrylate;22-Di(4-methacryloxyphenyl)propane;Demethyl-desacetyl-rifamycin S;N-(4-Chlorophenyl)methyl-N-ethyl-2-pyridinamine;(10S)-Juvenile hormone III diol phosphate 2M+H;M+2ACN+H;M+H-2H2O;M+H+NH4;M+2ACN+H;M+H-2H2O Multiple NA;NA;NA;NA;NA;NA 329.1538 82.1 4;4;4;4;4;4 329.1794_77.5 0 2594954.7 0 0 0 0 1247459 341766.1 0 0 0 0 0 0 2277330.1 0 0 0 0 0 499123.4 0 1187334.5 0 0 0 0 0 0 0 0 2080841.9 1721064.2 0 0 1286776.9 0 0 0 0 0 0 1471619 0 3201698.4 0 0 0 0 0 1461701.7 0 0 0 0 0 1709892.4 1974099.8 3475219.1 0 518292.6 0 981758.8 2224712.8 2071966.2 0 0 0 3340196.4 0 0 1366403.6 732017.4 1342444.4 1352195.8 0 1678863.4 1231690.1 2363819 0 584737.8 1878001.8 963550.8 848121.7 0 0 0 609467.7 0 0 0 0 0 1223073.7 0 561910.9 0 0 0 3144980.6 0 0 0 0 0 0 0 1873204.4 0 0 0 0 0 725168.4 4144738.2 1584858.1 0 0 1797958 0 1347471.3 0 0 0 0 0 0 0 0 0 1063476.2 2077496.2 1193819.6 0 1034254.6 2621709 0 0 0 0 0 1540959.7 1426521.9 1837607.8 0 0 0 0 0 0 0 0 0 1234987 0 0 0 0 0 0 704370.9 0 0 0 1357133.5 0 1594624.9 0 0 152479.2 0 0 0 0 0 0 0 0 667155.6 1952063.2 0 0 0 0 0 0 2230092.8 0 0 0 0 0 0 1715760.4 2503695.5 1770819.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 763582.8 1146699.2 2875183.2 0 0 0 0 0 0 0 0 0 0 0 0 1974176.9 0 0 1880810.7 0 0 0 0 1550554.1 0 0 2241627.9 878163.9 0 0 0 0 0 0 0 0 0 329.1794_77.5 C02195 Steryl sulfate M+H Unique NA 329.1794 77.5 3 329.232_27.1 4715038.1 8674540.5 7986955.6 6138624.7 53319081.2 45817922.3 11749885.2 10869629.1 29484410.7 24152775.1 19875317.7 13053687.2 11414431.4 5399068.6 14131299.3 15002417.1 7631710.7 73131845.4 8664119.2 12448495.3 10337393.4 20081260.7 9272883.3 6298459.9 7589944.6 7767292.3 7843945.9 6517864.5 18047006.8 18600790.1 9006477.5 10934486 29020074 9348559.3 6805243.2 22848747.4 6491948.8 7569454.4 34030011.4 17630339.9 30414436 12997008.3 12882566.5 11679312.4 23140425.5 52661456.6 18133118.2 32408213.3 8144573.4 9924006.6 8887782.1 7512715.4 9993731.2 7957330.6 18534027.1 17853355.6 6928095.8 7263091.2 26180123 29281156.2 5371096.4 53021940.9 17236250.9 17458270.5 6139631.3 66466497.2 5682902.6 48595506.2 29480342.8 30809827.7 47115951.6 9714997.6 11747413.5 5242452.5 11172914.8 9285868.2 6787495.8 12538521.4 9443500.2 13368977.5 6935124.7 14738939.1 8340688.6 16307748.4 8350589.2 7462647.7 7507409.7 6465251.5 11163640.9 25336140.9 9782292.4 6910223.1 15282150.6 4626042.8 16475954.1 11311158.7 31551602.1 8626690.6 8878125.8 10445089 7413464.2 7458858.3 5996140.2 9185817.5 7494814.3 6072490.9 11533178 8656092.3 10363917.1 28783163.2 22225345.3 15999333.4 27464876.7 7144474.1 43949458.4 914259.1 8869910 39330622.5 12773509.4 28095274.2 14235587.7 56056643.7 43195352.3 8286792.1 25360823.2 2552715.8 3332536.1 33013916.9 28954294 26567407 5109404.3 9617932.1 18140191.2 23814611 2575813.1 6604202.8 8428260.6 0 27653706.3 12974949 17679516.5 2295946.5 14377843.8 10287788.5 30219431.4 4244329.7 8999907.6 7901074.6 11986572.5 11287931.7 9427687.6 5991840.7 12741044.5 4523016.8 10602307 14530947.8 11598378.2 37976113.2 31609940 12855501.2 15104160.4 23453460.2 21078962.5 30877301.6 6783800.2 29056880.8 13582208 9740997.5 67268319.9 12819015.1 24366529.1 5465093.7 13663974.9 9510264.9 8422598 7633770.1 26361222.8 10666491.1 7425283.2 28831018.3 81482126.5 21733458.8 9017327.3 8040555.4 10047414.3 14801397.1 14408912.6 5419218.9 6286751 13030673.5 14880921.3 14966942.8 19831833.7 11444598.7 13097366.4 24212884.6 9971377.7 10294927.7 10177415.5 8462235.3 4319090.8 5500474.4 7102586.1 53653201 19821149.3 6973890.9 28919691.2 33863739.7 9092273.4 20365491.4 10746738 15131236.3 59698885.1 17626775.4 28487038.3 15003375.3 9961051.7 6140748.1 4209857 26620367.7 19171719 28288849.8 4953266.5 4696373 42756895.8 17211874.8 9401828.1 32563554.2 14784402.5 4867774.5 5899270.2 5422168.8 4457798.6 13771189.8 0 9877747.3 47049189 19898971.5 26203268.8 33550434.9 9198945.4 26010200.6 16679652 4424397.9 3403259.3 6652545.6 3679085.5 329.232_27.1 C14795 23-Dinor-8-iso prostaglandin F1alpha;23-Dinor-8-iso PGF1alpha M+H Unique NA 329.232 27.1 2 329.247_26.3 0 32569153.9 19097527.5 19581419.8 0 2193414.8 0 1321303.1 0 0 9798161.5 0 0 0 0 0 0 0 19330228.5 3163999.4 0 0 0 20556635.5 770724.7 20113729.8 18994731.9 5717143 0 10848860.4 984978.8 1378925.1 15048907.5 0 0 12204825.7 20316976 0 0 12039721.6 0 886510.9 2592202.4 0 0 0 0 0 17069208.8 16517132.5 39624067.8 31193456 18201461.2 21779780.7 0 1828373.4 0 0 0 2830623.7 2051371.1 15811068.3 0 0 1413536.9 0 1000463.1 0 0 0 13824996.2 0 6539059.3 873192.6 19531543.1 18318822 0 0 0 0 7342540.6 0 0 0 0 1125997.1 0 0 24903746.8 0 0 9791501 6704401.3 0 0 0 0 17002481.6 17304049.5 36166483 29218296.3 14286716.9 17560782.2 0 0 971774.5 1812923.8 0 0 0 0 0 0 0 21858428.6 0 17411449.2 18834251.2 0 0 773177.6 29354917.5 0 15316578.7 1228273 4169969.5 831103.6 0 11410472.2 0 0 7910719.2 0 0 8186950.5 4542470.5 0 826149.2 0 0 15882392.5 0 0 0 0 4118765.3 16803234.7 13771627 37076304.6 37983266.7 17130488.1 16386458.1 7918666.3 6954145.2 0 0 0 0 0 0 0 0 7286992 0 10660069.7 0 0 0 7209726.2 0 0 1493899.3 0 19640806.9 15240022.1 9756784.6 14354073.2 0 0 0 0 0 0 0 2615799.1 0 0 3022649.2 0 6083575.4 12658014.1 0 0 5157400.2 0 0 16540487.2 11217767.3 40774912.2 36409783.7 16156534.6 16997371.9 0 0 19630479.3 939967.3 0 0 2274618.7 6991277.6 0 0 2032529.6 0 0 0 0 0 1817322.1 0 0 0 13716271.8 13831016.1 0 0 20368122.8 0 0 0 0 0 2442741.1 10616789.1 243332.7 9994048.9 0 0 9728829.1 0 16611364.1 0 0 15134829 13211974.6 37347394.5 0 329.247_26.3 C06429;C14586;C15116;C15265;C15299 (4Z7Z10Z13Z16Z19Z)-Docosahexaenoic acid;4710131619-Docosahexaenoic acid;Docosahexaenoic acid;Docosahexaenoate;6alpha-Methylprogesterone;6alpha-Methylpregn-4-ene-320-dione;2alpha-Methylpregn-4-ene-320-dione;2alpha-Methylprogesterone;16beta-Methylpregn-4-ene-320-dione;16beta-Methylprogesterone;7alpha-Methyl-4-pregnene-320-dione;7alpha-Methylprogesterone M+H;M+H;M+H;M+H;M+H Multiple InChIKey=MBMBGCFOFBJSGT-KUBAVDMBSA-N;NA;NA;NA;NA 329.247 26.3 3;3;3;3;3 329.2691_30.3 3378183.6 0 0 0 8107123 9236932.9 7320998.8 5150262.9 12288117.3 14269390.8 14549453.8 12487720.4 5123799.2 7427695.1 4314428.9 8449462.1 7992680.5 8788285.5 0 5497250.1 17257219.9 13912810.7 9839165.2 0 11341174.3 0 0 11393029.7 12281705.8 0 5353626.6 7722387.2 8486010.1 9115736.6 5882754.1 12803233.4 0 13517438.1 0 4985431 7029464.3 9448961.1 11942598.1 8548786.9 0 0 6372793.4 2921097.8 0 0 0 0 0 0 12417937.3 5801263.2 12240135.6 12312381.9 5834779.5 10160406.4 7091902 0 12536737.6 2147129.9 9390679 12857839.3 8742044.1 7999143.2 6740971 0 13996348.9 7553021.1 5304283.3 8687756.3 0 0 12778922.7 11595618.9 7788817 8263475 9737885.2 6400214.7 2128354.1 9074236.7 11064495.4 6075501.8 11376659.5 11660172.8 1773344.6 13184197.9 0 14361360.9 12257100.9 7572375.8 8964844.7 3457480.4 0 0 0 0 0 0 0 0 5278338.3 3252020.3 8629822.2 12104414.4 8217077.6 6762033.7 11201079.5 15829920.4 11201495.8 7678415.3 0 12836889.2 0 8072847.7 2443500.6 12622033.2 4543967.5 12048255.3 4962631.7 0 11547028.4 12059171.9 2284337.6 0 6644822 10188687.7 7477292.3 14719718 10916912.5 11061242.8 9485524.2 13147510.1 11090472.3 1316021 8304778.8 9454244.6 12465310.9 11400765.1 12569437.2 9455286 7330989.7 7442088 0 0 0 0 0 0 3625460.5 3976492.6 5070133.2 2368803.6 4843036.4 12359526.6 7267293.6 5120544.3 10540359.9 10561178.5 9478776.4 0 0 7955243.1 8583878.7 6199129.2 5747787.3 8179803.9 0 14605388.8 0 0 0 5078244.6 0 13996507.1 0 0 0 7083211.1 8883122.2 10837723.3 14766794.6 0 11769231.2 13551522.3 0 10846057.2 0 6715847.4 0 9973310.4 10775884.8 10225923.7 0 0 0 0 0 0 12097524.4 0 5969132 12609978.3 0 13321580.1 10545708.2 12966647.5 0 0 9873984.3 0 0 9612853.2 0 9675318.3 10323658.2 0 0 0 0 0 0 0 0 0 6176239 3230265.3 0 7154019 9111858.8 12889734.4 1835656.6 0 12560617.9 0 13430062 0 0 0 0 0 0 0 3778164.6 329.2691_30.3 - - - - - 329.2691 30.3 4 329.9233_72 659384.4 723526.7 837269.6 926320.8 920471.9 1989212.5 572701 637133.8 509677.7 679924.1 1636592.1 1296535.6 864281.5 536673.2 601589.3 492414.3 775642 1566889.1 1401223.2 526678.4 362818.9 361322.4 443432.2 2071254.6 602475.4 870929.4 856050.2 1222245.6 408813.5 2030783.8 941590.1 852698.5 1586382 643274.5 780095.5 2045346.3 1583853.1 401140.8 430493.8 1106736.5 314156.5 481355.9 0 360945.1 477916.5 444442.6 540083.8 338733.3 964141.8 871093.3 719283.6 972183.2 597675.9 652356.5 1399623.9 841129.1 280222.9 0 837458.4 1121246 780949.9 1662821.8 780201.2 1531616.2 995050.8 782927.6 328437 594991.2 1349841 1254713.4 2177965.6 1179785.6 81907.7 20191.5 736979 1495775.7 974957.7 418788.1 1076775.3 570440.8 1587334 448379.7 968072.9 718996.1 899192 149635.3 834658.8 1671733.2 594206.6 1140301.6 663849.2 1542465 676130.7 389582.3 450375.3 501949.7 828643.5 851213 888582.8 839129.1 639486.3 822123 1101789.7 1117427.5 614049.1 1071349.4 1108221.1 772295.5 852467.5 804469.6 775698.9 993359.8 610124.6 588696.4 1785269.9 125229.3 1480205.1 2234622.5 872431.2 688855.1 362390.4 2065272.7 717892.6 892600 717098.1 1099244.9 385247.9 508949.3 2080721.5 451042.5 498455.1 1602229.3 513512.7 750005.3 432502 1605345.8 722295 0 289754 452555.2 648016.3 190855.9 530988.6 388490.1 813853.7 1246007.3 1071727.4 1290572.1 1212538.7 840351.7 1200049 508570 507419.3 1647492.6 704971 454942.4 444487.1 847116.4 675158.6 412235.2 422849.7 483609.3 1575882.3 519928.9 1380040.4 466910.3 428003.2 258485.3 887073.9 443432.3 512956.3 387555.8 683712 970036.5 843832 2162913.6 2271380.8 827073.6 717143 581644.1 1088685.6 447321 167190.2 536639.9 1042807.7 787027.5 838040.3 1037679.7 1004751.3 499861.7 456042.4 946768 783607.9 1214520.5 850979.2 727206.9 1605590.5 2115941.5 1116888.1 949004.7 901305.9 1057660 959791.7 966216 1117408.6 1251427.4 845790.1 641792.7 611555.9 2160050.5 946569.5 618262.1 622848.6 288166.4 1549935.5 1050816.9 471278 1067676.6 311811.7 782856.7 760382.5 758764.4 780236.4 843524.4 1166355.6 695885.5 1602405.9 1718353.4 150557.7 1136735.4 936728.5 885397.2 127810.5 203270 0 474524.3 353991.9 1258998.5 2459708.7 188890.4 309815.1 257136.8 614463.4 1014802.6 954871.2 1081968.4 1185054.4 329.9233_72 C18450 Propineb M+ACN+H Unique NA 329.9233 72 4 330.0085_119 1758279.2 756682.9 2738093.2 2544434.4 2224572.3 2232867.4 2705531.9 3401223.9 3009565.8 3271107.3 2418113.2 2333710.8 2279087.9 1283353.1 1156261.5 1718040.1 3332691.7 2465822.4 3324532.3 2958056.2 1797314.6 2589699.7 2982942.8 2026221.7 1930129.5 3325285.9 1431787.1 3345113.5 1352215.2 2393672.6 2914578.2 2535745.7 3401760.1 3844596.4 3660768.5 2944815.6 2475865 3901331.2 2722210 3264061.1 4480150.7 4485333.9 4011743.6 4539085.7 4123736 2763313.4 3397049.4 4071201.7 2927697.9 2536234.9 3200699.2 2579435.3 1957240.2 3722890.9 3221797.4 2849071.1 1929019.4 1881075.2 2709965.8 3397056.8 2083551.7 1996166.4 2003610.6 2984291.9 2343627.3 2682918.5 3131096.4 3638228.6 2332042.4 2349952.4 2578786.3 4038717.4 4568197.6 2707405.1 2279897.1 1327771.4 3961177.5 3165206.7 3944396.5 4123355.2 3794785.7 2944195.8 3546436.7 3726925.4 3717418 3387038.4 2372814.9 2771028.2 2298147.1 2186318.1 4087097.2 1008544.7 2502498.8 3306326.4 4385148.9 2647491.6 2635235.8 2416563.5 763367 2250727.8 3020716.1 2312206.7 866161.6 4130263.5 4207373.6 4530167.3 3551891.5 1986055 2547204.7 2430189.2 3800797.3 2431721.9 2555092.1 3467243.5 3584624.8 2643623.1 2573367 3218141.9 3723662.7 3747128.3 2461880.4 1137988.4 2386247.5 876444.2 3360261.1 3606126.3 2808940.8 3232845.6 3650905.1 2372140.6 3322346.2 2740763.1 1310512.5 2070719.2 2337603.2 3492442.3 3721732.5 1313041.6 1907088.4 2475733 1872149.8 2515918.9 3479573.2 2506421.7 3052884.4 3323287.8 1927068.8 2105546.1 2901189.6 2628139.4 2059930.9 2508211.6 1555981.2 2141217.3 2409295.2 862918.9 3132810.3 2578721.9 2505379.7 1998341.9 3048608.6 3493355 1732234.2 3250062.9 2652912.1 1870090.8 3076744 1527039.2 2877367.1 1469760.3 3329661.6 2967367.7 2401477.2 2659456.4 1592507 3723949.4 4048334 2909304.8 3450429.6 2471455.1 3907118 3586177.3 3154894 4288438.2 3309822.2 4077945.8 3701974.7 4172052.9 4290075.2 3897366.6 2758803.6 3495148.9 2740847.8 2978470.7 4124271.3 3736577.7 790582.9 1738155.1 1980540.3 1003279.5 975433 1521292 3139296.7 3251650 2835108.5 2707545 3494318.4 2964304.3 3840147.7 2083615 1879112.5 2877392.6 3396380.3 2791171.6 3882399.2 4192573.9 3806522.3 3899883.3 3965656.6 4099305.4 1767231.7 3865225 1451880.2 1837978.1 3199706.4 3277207.5 3749770.5 3578354.9 3023970.7 2698046.8 3646833.4 3059153 3677822.8 3615770.4 1719215.4 2359165.1 1926207.1 3478867.3 3794693 3376501.2 2513902 3653024.2 2668886.6 2321628.5 1716309.5 1152397.9 3747489.5 330.0085_119 C08728;C16193;C16194 Riccionidin A;16-Naphthalenedisulfonic acid;26-Naphthalenedisulfonic acid M+2Na-H;M+ACN+H;M+ACN+H Multiple NA;NA;NA 330.0085 119 4;4;4 330.0085_197.8 2125270.3 2346480.8 2115330 2226174.3 3114847 875822.1 2951945.3 4660017.1 2235818 4989755.9 3484062.3 2966898.6 2791301.3 4778835.9 2450723.6 3454471.8 7988230.2 2408894.1 3460250.3 3049312.1 3952981.2 3005326.7 2855608.9 2737812.6 4918985.7 3178368.2 2936734.1 3153090.8 2159558.9 2812290.1 2776126.7 3333303.1 2754606.6 4667306.7 4976566.5 4240358.4 6237808.7 6956424.8 6779563.6 3644087.4 4318975.1 6078580.6 5209739.5 4443584.6 2532944 4015005.3 4900063.3 5234386.4 3332451.3 3185698.4 3075897.1 3018886.8 3186113.2 5230387.3 4320599.8 3709534.1 3254208.9 2269195.3 4076070.8 1117652.6 4296104.3 1369335.9 2618371.5 3136081 3791647.6 1620667 4334121.1 3285414.2 3301423.8 3282242 5702364.5 3045158.4 7053562.9 5866965.8 1787584.8 2972227.9 7758091.4 1380839.3 3962828.9 3470868.4 4010340.5 5868743.2 3564735.4 4845605.2 2951967.4 4740796.8 1893337.4 2198418.1 4569174.8 4619777.9 3381219.1 1993058 2625370 5191538.9 2702702.2 2259832.2 3690068.1 4505420.8 4033552.8 4628461.9 2698164.1 7211999.3 3856070.5 8963663.3 1755066.3 3499064.5 3599229.2 2197923.1 2777215.7 3848460.5 1873345.3 4825009.9 3355301 3368458.5 4010964.4 3443006.2 4101150 4794846.4 5060385.6 2176616.2 2285560.3 3265329 4324590.5 4014669.6 2285856 1980678.6 2941609.5 3455119.1 3940406.8 3645789.1 2818392.8 922044.3 3785188.2 2155943.9 2884960.2 5229996.8 4067256.4 3467829.2 3798860.9 5604466.1 4462006 4249888.1 3506720.7 4467641.2 3682354.4 4367758.9 4855299.4 5143509.7 2093185.8 606363.2 2347533.2 2293190.1 3216565 3540173 2833013.6 4078766.7 2746181.6 4076750.1 3130390.4 2570786.9 4163662.2 4525408.3 1663654 3906589 2255283.3 4743539.9 2769192.2 3640395.1 2506605.4 5457167.3 5145024.1 3072225.8 2153147 3637877.7 4930551.5 1706203 3432229.4 3501121.3 5256985.7 6816060.8 3205715.8 4658784.1 4590300.4 5850364.9 4826112 4234996.1 4644143.5 2166346.3 2889281.2 5416305.6 5332439.1 4272055.5 4742917 1201114.1 6425341.8 6199739.3 3325323.4 4744151.9 2127974.4 3203876 5643659.5 1576959.8 4644956 2929283.3 3279369.5 3389649.1 3402935.5 3102693.2 3838353.6 4621088.1 2782256.9 3516952.1 4983347.7 1503428.4 5489919.1 5153066.7 3799648.7 4574454.2 1302686.4 6391574.4 4534721.1 3173093.2 4226465.9 5890304.6 3731042.7 1799460.5 8979888.5 4701350.7 2774429.6 2464685.4 3197365.8 4391747.6 2661228.7 2893304 3115037.5 3981789.8 4137291.1 3933899.1 3559975.9 2887744.5 2583317.7 3605773.7 4171843.4 5982399 3932134.2 1864992 2348316.6 330.0085_197.8 C08728;C16193;C16194 Riccionidin A;16-Naphthalenedisulfonic acid;26-Naphthalenedisulfonic acid M+2Na-H;M+ACN+H;M+ACN+H Multiple NA;NA;NA 330.0085 197.8 4;4;4 330.0342_69.4 203980.6 2132653.8 500499.4 3298351.4 4281393.4 935951.8 182931.2 1215780.3 342144 427359.3 325054.9 270514.8 942299.7 288347.7 1824923.4 1190106.4 1307071.7 852730.3 877091.1 931716.4 778811.4 3039071.7 221168.6 936754.1 2003705.9 154178.9 704936.7 1011534.2 704748.7 0 235785.7 979313 6237763.2 193274.5 1460826.7 1001250.7 1743384.5 1081776.2 358029.9 1078003.4 696516.5 288972.8 1614969.1 325424.9 1953622.2 1669671.9 575669.8 281052.2 745822.7 2143641.8 870499.6 774654.2 3265855.7 1251281 1929669.4 115287.9 341837.3 320503.9 325612.4 664043.7 653349.6 2065244 1477214.8 5025427.4 283391.1 220697.4 2666401.6 1729480.3 111878 1150202.7 801319.3 1580993.3 204148.2 330365.1 1540380.5 1580985 2202869.7 1265264.3 209238 207888.3 1947023.4 855644.6 3473526 82455.3 970746 927097.4 234590.3 815271.9 547359.4 4006879.8 273811.9 122359.7 1218577.4 486406.6 1901236.9 229595.5 447083.4 2438066.2 652826.9 322013.3 2601841.7 576325.6 1687560.9 442859 642308.9 573332.3 467499.8 593750.4 444518.2 1062627.9 1112415.7 425428.5 556776.2 479957.4 1026522 543202.7 354186.8 1550191.4 962358.1 548387.5 1873467.9 882966 1437412.5 318152.7 1301311.7 1119580 332375.6 532427.7 740954.7 564014.8 3218230.3 1393736.9 968702.9 544557.1 426367.3 649470.1 1198079.3 0 528717.5 1028446.4 6510594.2 576410.6 473241.4 945797.1 4557575.1 464403.7 1923338.2 2430971.7 368115.8 1175512.2 791954.6 546588.5 1030452.2 813451.2 1249097.9 365940.4 961656.9 1415683.6 1915510.3 720529.7 1107031.8 873721.9 1818880.2 808824.4 1173193.1 1026656.2 486160.3 1963354.5 970914.9 514489 802230.1 467478.7 491490.9 809846.5 6895733.1 2836850.1 5840225.4 526133 1011322.1 574475.5 918699.5 472127.9 964862.8 1506552.4 2027297.1 442653.4 2074277.7 1731295.3 666637.1 488953.6 932319.2 2150774.3 1684004.9 986809.3 548079.3 504649.6 727165 1190927 405953.1 792391.6 618095.5 183780 565805 2686286.1 466479.1 1592506.9 379999.7 548580.8 510757.9 115550.7 527572.9 310103.3 3114612.1 452565.2 1409920.6 640322.4 573004.5 524891.4 579008.2 535293.5 2915381.9 434222.9 662441.6 2532733.7 1587510.2 451167 1720484.5 4847852 482714.3 1792579.9 482271.2 513081.6 495179 2702328.7 0 460351.9 821685 629095.5 1349077.8 1210409 1077056 759139.5 900935.4 1975614 4910413 510707.3 303797.6 330.0342_69.4 C08413;C14971;C15394;C19014;C19768 Glucolepidiin;Ethyl glucosinolate;N-(6-Oxo-6H-dibenzobdpyran-3-yl)-222-trifluoroacetamide;222-Trifluoro-N-(6-oxo-6H-dibenzobdpyran-2-yl)acetamide;6-(222-Trifluoroacetamide)-34-benzocoumarin;Prothoate;5-Deoxy-5-chloroadenosine M+H-H2O;M+Na;M+Na;M+2Na-H;M+2Na-H Multiple NA;NA;NA;NA;NA 330.0342 69.4 4;4;4;4;4 330.1697_129.9 1234337.3 846403.2 410647.5 0 181165.5 376930.8 601794.9 241188.5 457057.7 401401.9 903159.5 821904.5 453340.1 723720.8 561883.6 634659.5 517122.6 620764.6 309037.3 410027.4 618855.5 604004.4 345047.5 612454.8 718571.3 1613700 577165.2 0 672873.6 592333.6 1004392.3 565179.7 338985.1 493974 207190.9 618358.8 472770.7 321247.6 379014.8 598974.2 341104.2 613930.7 277084.7 437666.1 381685 613012.3 392285.4 447454.1 416613.7 743176.8 0 0 0 0 293401.7 178316.1 432847.5 376599.3 70299.6 479965 673894.9 285769.4 341161.9 505649.7 676419.8 0 696990.7 864110.4 359146.5 0 933901.9 928208.1 0 0 0 0 338616.1 0 405192.6 325606 778588 333229.1 456166.2 808269.1 652331.4 510420.9 598905.7 665695.9 807060.4 571329.6 511471.5 846981.8 528157.7 374387.6 1072808.3 693929.1 661016.7 0 383126.1 0 72321.9 0 0 778479.3 302230 654199.2 288955.9 291713.5 420376.8 469002.1 965337.5 279152.9 550038.8 662869.2 625750.5 406451.1 393072.4 1029141.3 0 284649.5 669068 431889.2 225562.3 0 0 711370.9 561921.4 844166 391739.7 712856.2 657575.8 976830.2 225667.4 733815.9 943450.6 440859.3 857383.6 353567 533527.5 732094.9 806019.3 382380.4 795781.6 634742.4 380371.2 157310.8 231919.1 0 0 0 0 0 642483.4 450629.6 654863.4 559297 1070282.3 411947.9 423960.7 588284.8 957402 190004.8 1020586.2 329413.7 576780.7 416156.8 680319.8 482911.7 261728.2 391512.5 661261.4 274543.9 218854 0 0 955951 0 636857.8 826652.3 304961.9 0 525720.9 405795.8 387556.8 557696 416824.9 0 380449.2 420394.1 260935 531941.8 538253.8 1044581.3 1087526 0 418889.5 0 0 0 0 0 0 291400.2 518901.6 577758.6 492984 446297.3 589278.8 0 363413.2 0 339402.1 594616.5 0 0 0 0 344004.2 363022.9 383385.4 0 451711.2 556487.2 0 529625.8 431535.6 994619.5 480352.5 0 0 538515.4 582782.5 0 458993.2 645090.4 336179.7 0 0 471602 460962.4 667405 517465.3 495859.9 0 869427.6 0 1746209.6 330.1697_129.9 C02105;C05178;C05220;C09643;C10852;C12328;C17899 (S)-Reticuline;()-Reticuline;(R)-Reticuline;(1R)-1234-Tetrahydro-1-(3-hydroxy-4-methoxyphenyl)methyl-6-methoxy-2-methyl-7-isoquinolinol;Salutaridinol;56814-Tetradehydro-36-dimethoxy-17-methyl-morphinan-47-diol;Sinomenine;Cinnamoylcocaine;Reticuline;(RS)-Reticuline;Isosinomenine M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=BHLYRWXGMIUIHG-HNNXBMFYSA-N;NA;NA;NA;NA;NA;NA 330.1697 129.9 3;3;3;3;3;3;3 330.1883_83.4 2351762.9 1894314.5 1378045.9 0 1690128.5 2781918.4 2979302.9 2764055.9 3087010.8 2565940.8 1702844.2 2693646.4 0 1944968.4 2581764.6 882400 2865096.8 2657082.3 1877214.3 2331806.2 1932842.7 1954572.9 1460217.8 2780041.9 2706827.2 2672041.2 1793752.5 0 3567322.2 2920754.7 3195514.3 2563456.9 1160069.9 1677079.1 4037457 2029497.5 1637249.6 1949862.1 3130010.4 2020282 1036026.4 292715.6 2305220 3053063 1695891.6 2876113.9 2060345.2 2800446.9 0 0 2251555.4 3545348.7 3616671.2 3154925.3 1471158.6 1091220.6 2265543.7 2483549.5 1791713.6 3014310.3 2171858 3138995 2024878.1 1186176.4 3218303.2 2768937.9 3052400.1 1876896 2177681.7 2663571.2 1548057.3 1239669.8 1555259.3 3210061.6 0 2909667.7 2204947.9 3040935.8 4576853.7 3145605.1 1595107.5 3493834.3 3940852.2 1759276.1 1614767.3 3486649 1368095.3 1893020.4 2009660.6 1076441.9 1914714.9 1024387.4 640923.2 2179987.3 2129045.7 2570346.8 2035517.7 1641800.7 1572896.3 2818572.3 3448061.3 2071666.5 0 2947251.9 2372765.8 1882438.9 2566845.9 1457763.3 2538560.7 3972821.3 2844193.4 1969820.9 2782792.1 2420102 2438214.1 2150665.6 2098720.5 1782237 1848169 1777789.9 1801808.6 2426798.2 1959826.3 2782613.5 2144317.8 1869528.4 3813542.5 1926463.5 1197310.4 2389216.2 1403030.7 2011723.5 1780859.6 1503289.4 1562392.8 1844893.6 1594676.6 0 2632685.6 1588237.9 1684774.8 1867144.5 1186609.4 1027820 2009500.5 2069148 4373454.2 3635675.5 5519153.2 1022797.7 0 0 1625322.4 0 0 1814031.4 1947177.8 1502648.6 1001955.6 1997311.1 3324203.6 0 1066574.3 2103961.9 1349346 1538456.5 1637704.2 2496441.3 2459059.3 2648954.1 2033403.5 1989944.9 2110818.4 5222310.5 0 1947765.5 2911301.9 3577246.5 2325499.4 3443777.5 3560960.9 1371080 2003655.8 2147942.6 2192283.7 1935054.4 1117692 2453914.2 1874056.5 2538326.4 1625967.5 1456153.5 1255446.6 2608378.7 1420541.5 2925668.4 0 0 3313288.7 3105883 0 0 3204800.8 1414027.9 3609139.4 2896474.5 2475310.9 3333941.2 2819183.9 1245521.4 1912015 4244013.5 2244008.6 2709861.6 2827146.3 2971944.3 3064121.5 1487386.8 1206826.7 2358030.2 2038503.8 2753997.9 1892104.2 0 2458546.7 3557405.8 2808807.1 2583207.5 1437834.6 1845800.6 1401477.1 730269.8 1335126.2 920925.4 0 1220930.9 0 2479478.5 843564.5 1962638.1 1154363.1 2519151.3 1629847.4 0 0 0 1800487.5 330.1883_83.4 C10301;C19144 Europine;9-Lasiocarpylheliotridine;Trifenmorph;4-Tritylmorpholine M+H;M+H Multiple NA;NA 330.1883 83.4 3;3 330.2275_31.6 4657225.7 4885049.6 0 0 6527541.1 9781582 6822087.7 1789821 10430419.4 23243958.1 4803382.5 7633654.1 3707043.4 2799922.7 5681618.1 4302087.3 6034498.3 7415120.3 9934148.3 4972144.7 6509522.3 19476114.1 4696253.6 3753362.6 8993701 3127088.5 0 14961954 20560654.6 6600046.4 3207968.3 2791526.9 8761401.5 7453364.4 3206803.9 7244840.6 5140800.9 7582223.9 2489996.8 7034814 7947499.6 7530487.5 11269022.8 8380151.8 21600011.6 13138296.5 3419062.9 1760917.9 4897660.1 0 0 3760975.5 0 0 14866758.7 5886746.5 2786549.5 9511286.4 1106557.8 10754527.1 7341988.9 10183279.9 2952336.9 12014646.8 9099318.7 13470694.6 4026938.2 3062984.2 2519919.5 10816673 6154682.8 7558332.8 14911040 10092518 0 0 2901902.5 15595000.1 3932484 2138497.8 2965551.3 5569890.9 24459375.5 3877757.5 7363717.8 8307438.4 5773262.3 12332044.5 13184572.6 6970040.6 1123274.8 4613771.2 2242409.7 5474895.4 1105885.8 4269836.1 10562557 5014883.3 0 3865780 1490111.9 0 0 8604008.5 10277702.4 9111496.4 6245801.4 8582275.2 4110641.4 10245882.8 15735052.5 10410978.9 18859289 3167558.4 4874454.7 10848377 6944911.7 2295079.8 10717736.2 10073348.1 8061895.3 3944907.7 3623047.2 0 6801762.9 6056285.9 4000272.6 935299.2 1047755.7 5679120.9 2902538.1 18888333.4 17753320.2 15395919.6 2568655.2 17210021.7 4087373.5 810344.8 13249484.1 11837630.8 5107114.6 16066621.8 9963570.9 5098725.8 10784541.9 9365232.5 0 2254755.1 0 0 3206694.1 0 11569085.6 1020552 12755863.5 1329911.8 6136384.7 7312706.3 3450058.3 3714699.9 16036500.9 11134896.3 5382207.8 3935868.9 9693069.9 15641562.7 9326473.3 9396813.6 15752389.7 6650666.8 3364019.3 4704127.7 7555073.4 2086786.9 0 72355 6043680.7 5468853.5 13679161.6 9502418.1 22805595.8 12727740 8136245.5 2034592.2 10658213.3 9424373.1 18355546.8 6829936.5 11198109.2 2902645.2 4410140 4683840.6 10166577 6817651.2 12907289 5663862.1 0 0 705866.7 4942968.3 0 2796955.3 9401653.8 9577346.3 11286978.1 5401907.7 6663043 2321979.2 11872574.4 12430872.2 15277949.2 17222932.1 11661409.6 5273221.7 10237446.8 8750500.1 19556017.8 11077751.6 7741059.6 13425283 2221540.4 3756324.9 1659594.4 0 13564616 6081441.7 242610.9 11350804.4 2916704.9 11972357.6 11227434.1 4702034.9 2746062.9 2466680.4 939268.7 8392063.9 6783716.5 17036830.2 16962777.3 5551102.2 3633657.4 2908574.9 2507117.1 0 2908942.3 0 4584552.6 330.2275_31.6 C07023 Granisetron M+NH4 Unique InChIKey=MFWNKCLOYSRHCJ-UHFFFAOYSA-N 330.2275 31.6 4 330.2359_26.9 0 0 0 0 8831393.5 7359886.7 5428956.1 2446253.1 4448209.1 0 3780823.2 2632982.6 2241622.8 0 2823288.1 3421509.5 0 13644023.3 0 3249188.3 2835851.6 3678754.1 4379118.1 0 0 0 0 0 3099560.2 2175099.5 2350585.5 2081965.8 4417204.8 0 0 3317980.2 0 0 4797676.5 3171973.5 4823452.6 1852838 2828287.6 0 2613834.6 8240520 3030136.8 5636158.6 0 0 0 0 0 0 0 2125379.1 0 0 5311343.4 3403647.6 0 6589518.8 1590907.4 2478118.9 0 10160125.8 0 6554225.8 3231961 3059875.8 5764502.4 1678359.7 0 0 0 0 0 0 0 0 0 0 0 5521654.7 0 0 0 0 3283330.3 2302565.3 7732208.2 0 1354307.8 0 1766100.5 0 4898311.9 0 0 0 0 0 0 0 0 0 0 0 0 3082765.9 0 1926376.6 4229613.1 0 4994378.3 0 0 6064991.9 0 3448203 1242815.3 7254005.7 5113180.6 0 0 0 0 4310147 3386663.4 2442364.8 0 0 0 2648904.7 0 0 0 0 0 1188885.6 2369670.8 0 8250540.4 6611542.2 3609731.5 0 0 0 1454351.4 0 0 0 0 0 0 2132512.7 0 5606131 4847201.1 2581945.2 0 3338973.9 3442863.2 4044910.6 0 6496954.5 0 0 10600955.7 0 3378263.9 0 2465672.3 0 0 0 3363592.7 0 0 4132395.5 11758646.4 4474958.2 0 0 2044224 0 0 0 0 0 2880548.6 1637201.2 3429727 0 0 3421753.9 0 0 0 0 0 0 0 7988311.9 3753636.6 0 3912403.4 4019981.3 0 3433159.9 0 0 10657794.2 1748073.4 3205391.7 0 0 0 0 4258729.1 0 3412051.8 0 0 6907340 3798234 3244640.7 3419750 2223068.6 0 0 0 0 1139945.6 0 2007798.9 8903894.4 0 3582726.4 4947933.5 1472671.1 3104666.4 6143597.4 0 0 0 0 330.2359_26.9 C14795 23-Dinor-8-iso prostaglandin F1alpha;23-Dinor-8-iso PGF1alpha M_[+2] Unique NA 330.2359 26.9 2 330.2462_25 18747296.7 15706215.5 13985927.3 0 20917877.8 27632520.3 20547620.7 21578333.1 27318188.6 90510444.5 24210610.3 28729558.8 25289918.9 15719648.3 25741019.3 18319717.7 18281025 23439323.5 35732281.9 23970461.5 35711955.4 47191058.8 19870372.9 23312765.7 20314538.2 13807884.1 13298751.1 27300466.3 43391702.7 23231295.7 19614565.3 20685855.2 17913224.7 37267156.1 17448430.3 16014764.9 23448107.9 20266068.6 14912975.7 31872517.1 23404259.1 30024668.6 24348329.3 22189894 93357854.5 33448935.1 20109138.4 14952491.9 14719440.3 0 17677714.5 11665170.2 0 0 25658926.1 26289181.3 30108188.7 32814818.9 35009445.8 31911677.8 13450978.4 23235970.1 27643267.8 27164195 15859959.4 38183828.3 13741081.8 27646470.9 38650699 62972371.1 19933742.6 21175526.5 33734113.2 56992444.3 437757.1 0 15111043.4 40632839.5 13568519.2 29486429.3 33203748.6 26833219.5 11764941 13825725 34466456.7 12429109.5 29905794.5 13562249.6 33903235.6 52801927.7 9213411.4 39912127.5 7129043.3 52254028.3 13714093.5 16023798.2 16901902.5 3644548.8 1290976.3 13646243 3515794.4 0 0 17850692.9 43522635.7 44568887.7 33207345.2 14744661.4 39330703 46488362.9 18552934.2 10353309.7 20386045 16683170.2 20260730.6 30292918.6 23670992.9 26282747.5 19195786.8 49969372.5 8104193.6 35080382.6 14574512 0 48737244.8 39958678.2 30910948.9 8132518.1 17186810.8 44800234.8 22028569.6 42626748.3 25406927.1 15387020.3 22516295.1 31289355 27821322 45430976.1 50062488.1 50371816 17396521.4 35474162.9 6308403 16331789.3 17522169.2 36384567.8 2615771.4 5835464.3 5314493.9 13398457.3 2802240.9 5343011.8 9625191.8 15107684.3 22943541.5 11353576.6 19565340.4 29322139.5 22203423.6 17262952.7 22381510.5 16965613 11814401 34495061.9 31023738 68597451.8 34339280.2 31771414.4 21894249.6 20512544.3 32093695.2 36693864.9 19474021 1610814.6 0 26725864.2 14142590.4 16657218.9 63297456 23594617 26845770.8 60122850.2 32272435.6 31777653.9 21692709.9 38660129.8 42054735.3 37028157.4 53913665.3 12642181.1 14953348.4 31103930 17496331.5 24576876.4 33301427.3 25710690.4 6368265 0 11784387.1 10969109.3 0 962062.4 49999443.4 19886359.2 28325668.2 61755173.6 33871820.7 19154278 22849537.7 14563720.6 16759475 19483712.3 42762912.8 7005842.4 19982828.8 36885094.7 25311631.3 53329892.1 23706216.3 31993102.5 45392172 33536507.2 403315.4 0 13711924.4 24118614.5 31926948.1 21009915.4 23197758.1 30974084.7 54480102.5 29965083.3 34001508.8 22808271.2 0 37534306.3 36680924.9 31398546.1 15877708.9 18023529 2371098.3 14527957.6 38239940.7 0 0 9818515.7 17515744.1 330.2462_25 - - - - - 330.2462 25 4 330.264_25.9 63423594.6 96731722.6 388813066.8 371022258.6 13203540.6 18664067.9 14031213.7 12147757.9 19130912.1 22481489.5 18645587.7 14725537.9 11343718 6211988.4 8339108.8 9260226.6 11749368.1 17296904.2 31135710.1 11905634.1 8394648.8 18683382 11166134.5 12721760 10928567.9 400895942.5 389531075.3 30632237.4 23346491.9 20618613.6 9138677 9516498.9 20492620.7 6822881.3 21716461.9 10718022.9 18811877.4 16684261 11273466.4 13997809.4 24994047.9 16789598.1 16755120 11115416 20694293.5 23036606.3 8907873.3 10006670.3 361286190.5 341397493.7 105050301.2 93717250.6 361608750.7 377385586.2 22920705.6 13931933.7 12784709.9 16950281 8400335.1 10262790.2 17426819 18718371 11302951.1 16723394.7 17871619.7 21341940.3 6141716.2 10007589.4 11679947.7 16621248.4 16209003.3 17677106.1 14308482.7 10832441 378270424.2 372676652 8103482.8 13904287.1 7795641.4 8763438 6860740.7 8148708.3 20122116.7 8036868.4 17893223.8 6716523.9 17605049.6 9973918.6 14518053 10840845.6 8986335.3 7228064.4 10069640 8177587 8250395.7 10660731.4 15613155.1 359193032.9 356103866.9 103820264.2 117850746.3 395092091.6 396402935 29631001.9 9971120.4 7615072.3 15743065.5 28487281.6 10396097.9 20089545.9 28797379.1 13520689.9 30531525.3 14385867.7 14795965.6 19489192.1 23610904.9 9962817.2 32734345.8 14453241.2 16581481.2 19329587.4 13447719.4 392724561.1 8137806.9 15301800.9 15816837.2 12169849.5 9980427 14447389.5 9403952.8 31810996.2 34078836.2 20745741.8 13178582.7 18779674.7 15468764.7 6139935.4 19965030.6 9753347.2 14815826.3 28609181.4 20379022.8 9915261.3 13359671.7 13058675.4 396247443.4 383333879.8 115383472.2 109110136.4 481023388.4 306665951.8 7482708.8 6927235.5 14359971.2 13254927 11615629.4 11783324.6 9585763.7 15024120.8 25119082.4 17732201.6 4700149.9 8340431.4 24204401 53217254.1 10456738.9 15982769.5 22635227.8 9192141.7 9720058.4 15854294.4 16624194.9 461607574.3 323036765.9 16207350.8 11117950.9 10092824.2 29195662.8 25771972.1 35396090.7 22861487.8 13468738.3 10607590.9 16783181.3 11053577.8 23543742.9 13088720.6 13797117.7 19719201.9 14104575.1 10864040.8 11239181.2 17059816 24843293.2 15455911.9 364199347.7 245836882.2 103336192 104459782.7 378071623.2 354055869.1 14692991.5 9345524.1 9511842.4 15234770.9 14985416.4 10486520.5 8334176.9 14950246.4 7646370.6 12882679.3 20362081.7 13149328.8 13913849.5 7090077.7 19797662.6 11647367.9 10250683.6 13717413.8 7577507 11840518 368968804.6 340246438.5 8370752.2 17377495.9 9369187.5 14759937.3 8590362.4 16380220.8 14861850.7 24091061.5 9918213.7 9417869.8 7475188 7567031.1 10141634.3 15277762.4 19231151.6 13365824.2 5428331 20042939.7 9659531.7 381186647.4 364736194.3 104590639.8 61931188.2 330.264_25.9 C04717;C07338;C07354;C14827;C14831;C14832;C14834;C14836;C19618;C19937;C20186;C20703 (9Z11E)-(13S)-13-Hydroperoxyoctadeca-911-dienoic acid;(9Z11E)-(13S)-13-Hydroperoxyoctadeca-911-dienoate;13(S)-HPODE;13S-Hydroperoxy-9Z11E-octadecadienoic acid;(9Z12Z)-(11S)-11-Hydroperoxyoctadeca-912-dienoic acid;(9Z12Z)-(11S)-11-Hydroperoxyoctadeca-912-dienoate;(7S8S)-DiHODE;(9Z12Z)-(7S8S)-Dihydroxyoctadeca-912-dienoic acid;(7S8S9Z12Z)-78-Dihydroxyoctadeca-912-dienoate;9(S)-HPODE;9(S)-HPOD;(10E12Z)-(9S)-9-Hydroperoxyoctadeca-1012-dienoic acid;(9S10E12Z)-9-Hydroperoxy-1012-octadecadienoate;8(R)-HPODE;(9Z12Z)-(8R)-8-Hydroperoxyoctadeca-912-dienoic acid;(8R9Z12Z)-8-Hydroperoxyoctadeca-912-dienoate;1213-Epoxy-9-hydroxy-10-octadecenoate;12(R)13(S)-Epoxy-9(S)-hydroxy-10(E)-octadecenoic acid;(10E)-(9S12R13S)-1213-Epoxy-9-hydroxyoctadec-10-enoic acid;910-Epoxy-13-hydroxy-11-octadecenoate;(11E)-910-Epoxyoctadecenoic acid;910-1213-Diepoxyoctadecanoate;910-1213-Diepoxyoctadecanoic acid;Octadec-9-ene-118-dioic-acid;(8E10R12Z)-10-Hydroperoxy-812-octadecadienoate;5S8R-DiHODE;(5S8R)-DiHODE;(5S8R9Z12Z)-58-Dihydroxyoctadeca-912-dienoate;(8E10S12Z)-10-Hydroperoxyoctadeca-812-dienoate M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4 Multiple InChIKey=JDSRHVWSAMTSSN-IRQZEAMPSA-N;NA;NA;InChIKey=JGUNZIWGNMQSBM-ZJHFMPGASA-N;InChIKey=RGJSGXNKRWWCOQ-QMEIEYGNSA-N;NA;NA;NA;NA;NA;NA;NA 330.264 25.9 2;2;2;2;2;2;2;2;2;2;2;2 330.3367_23.7 3492977.9 0 0 0 0 466950 229495.8 231355.3 271766.9 0 259791.7 2712599.1 916900.2 320761 248965.3 607611.3 243838.4 392292.6 0 208436.7 239038.6 0 287940.8 256545.3 314099.2 0 0 0 312144.6 364954.5 532597.6 244089.7 195981.7 0 405528.6 0 246270.1 0 202221.5 587021 0 0 294358.1 311560.3 253131.5 622284.4 0 255173.9 0 0 0 230506.3 0 0 374173 418618 359614.6 438846.9 452415.1 559274.7 262375.7 553312.9 438149.1 1133460.3 0 0 183349.3 0 317784 0 662383.5 500494.2 387812.1 569161.9 936430.4 0 377318.1 0 469194 714879.9 0 0 743788.2 258400.2 1863849.7 265215 0 352492 0 0 322436.9 345863.4 144802.7 301325 0 56749.9 244109.1 0 0 0 597556.5 0 0 0 0 288591.8 369753.8 315723.2 291501.2 0 287963.8 0 0 334234.2 288508.5 258524.7 0 297458.6 0 0 0 257825.2 341976.2 0 0 831549.5 457155.4 337724.7 0 0 310045.8 902201.3 4196091.4 0 281067.3 0 0 0 283362.1 220789.2 344117 1648813.7 299976.1 303062.1 353814.7 726825.5 0 0 0 243458.1 0 0 692524.9 779906.8 959369.6 318429.1 315906.6 376300.6 546676.3 363627.3 384157.7 431372.9 203579.2 491206.3 252634 570037.4 502911.3 299349.3 214402.9 286643.1 2269592.4 105523.4 263787.8 0 0 0 0 255362.8 167190.5 894194.3 0 596127.7 0 516186.1 376030.2 0 0 537101.3 194936.9 0 1720723.6 314161.4 168343.9 0 260462.3 0 0 0 9659.8 0 0 0 208155.1 191831.2 0 0 0 436055.3 0 0 217603.6 1840430.2 0 224358.5 0 264733.4 197518.1 0 0 0 0 0 0 0 257880.7 275888.3 205675.2 201750.1 249524.1 187121.8 225042.6 188344.1 1497022.2 398331.1 0 154177.8 235757.6 320992.8 3111014.6 0 194064.8 0 301398.9 0 0 0 2275347.5 330.3367_23.7 C01607;C06425;C14696 Phytanate;Phytanic acid;371115-Tetramethylhexadecanoic acid;Icosanoic acid;Eicosanoic acid;Arachidic acid;1-Nonanol;n-Nonyl alcohol;1-Hydroxynonane M+NH4;M+NH4;2M+ACN+H Multiple InChIKey=RLCKHJSFHOZMDR-UHFFFAOYSA-N;InChIKey=VKOBVWXKNCXXDE-UHFFFAOYSA-N;InChIKey=ZWRUINPWMLAQRD-UHFFFAOYSA-N 330.3367 23.7 4;4;4 330.752_57 19558735.9 87900987.7 67303155.2 70446093.2 30261678.8 39164095.5 33317920.5 30094445.4 35300981 36389635.5 31015695.6 29459918.9 26524517.1 34485000.7 28871406 30375612.5 35293935.9 38402416 33772185.6 32350412.1 34300296.2 34632306.2 34239471.6 29652051.9 38204671.6 73068222.3 72470762.4 53819321.2 34625197.6 40386186.4 33349827.1 39922153.6 39435964.2 29244579.2 42115438.4 29856216.9 32589828.9 33303892.1 31733996.9 29421490.9 22103085.7 36547731.3 34394764.2 29661799.9 24340752 29921995.7 28034692.7 32564347 70110353.6 65461856.5 76246605.6 93682117.3 73744243.8 74485919.2 29294600.9 34328594.7 30304978.4 32333205 32652204.2 28998632.9 37122714.3 32257138.2 38446378.9 28223216.3 33094079.6 32187647 39405122.8 31414027.4 33280838.6 32677199.6 31755689.1 42154638.2 29390399.1 28317450.4 70788403.8 70440003.5 28015720 28687338 29375184.5 31147105 30245863.6 28825540.5 43706115.5 28618716.2 28957739.7 31240134.4 29617231.4 27047157.5 32831711 44144229.7 35716691 30517347.5 48913707.3 33230930 31998480.9 27127652.1 34895338.9 59895925.1 59870207.8 73255790.3 79817802 64716128 68660205.1 33574135.2 32697428.8 27345500.3 30976513.2 30988066.4 37201094.1 31581115.9 31256002.6 28399871.6 30045063.8 32764045.8 35205802.2 30116247.3 31081395.7 29469625.7 33309663.8 32575317.7 31637791.1 33802433.6 35975689.4 67591292.4 31740194.8 31649788.2 72932957.9 29747263.3 27147368.8 29017287.5 31001986.5 36176067.2 35890348.5 33168432.6 33427556.7 31256462.8 28897605.4 71837549.1 31743985.4 27975089.7 29730813.5 27766853.4 30426079 28495782 36692352.4 30656622.1 67620259.3 69449878.3 79711644.8 85390063.1 97018160.6 53582281 40636300.3 31131152.3 37968589.9 37665276.3 35760055.1 29211420.3 38887920.3 35998166.2 37473644.6 36540513.5 34866822.5 31242330.4 39071643.8 45610813.9 35409160.2 31943863.3 33759803.5 30983281.3 27987457.2 29268589.9 31366800 68920287.3 56925967.5 27124887.7 28800857 26806058.5 29917840.3 33175477.1 31821932.7 29281922.2 29220697.4 29216665.3 31573671.6 30153184.1 27944001.4 33511825.4 27813169.9 33874401.5 30489686.5 27945415.6 28417895.1 32313368 34738951.9 33755138.1 71999019.1 72755839.2 65804907.3 72882114 60393569.9 66141662.1 29668998.6 38039818.3 28318137.6 27241470 35220245.5 29922204.6 29719666.3 26704606.2 30768493.4 32456253.4 51647931.2 31003603.1 30157670 30195142 30060879.8 25787695.5 32457778.2 29790897.4 31461994.2 34865126.8 65163822.7 60733408 29619902.2 31617380.3 35532076.5 28639037 29136441.6 30683752.8 28918534.4 49087010.6 29552457.5 30020534.5 100477271.7 31254631.3 30790507.3 28941757.9 30848667.4 34980087.4 30069416.7 38044515.4 27721229.6 59000117.6 61185368.5 63384967.4 28405372.7 330.752_57 - - - - - 330.752 57 4 330.9118_36.1 5770602 495545.7 1253110.4 1250790.6 5789460.8 5793907.1 4431198 6064676.2 5311314.4 7553792.2 4558051.4 5870886.5 6379597.7 5672547.6 4806915 4488945.1 6175599.7 7186319.2 6348706.5 5956446.3 5900598.3 6770689.7 4269951.1 5314893.7 4870394.2 1843981.2 2978050.7 3538905.9 8378216.4 4783091.1 6412621.7 6927894.8 3881743.2 5666069.2 6074305.4 4128567.2 4870505.2 4394099.2 5275910.1 6461044.7 4096560.2 6256811 5169322.6 4375264.3 6634102.1 5109253.2 4914228.7 4789923.6 2274868.2 357264.5 483410.2 0 2697238.7 3381948 6438693.5 6505616.9 5653312.9 5282106.5 5953974.6 6242132.4 6736991.7 7348330.4 5684199.3 5484991.4 6823486.4 5818137.3 6281825.9 4720487.4 6631834.7 7046609 6571630.2 4207588.8 5467158.6 5087856.7 3019608.2 2448889.2 5198099.1 6218796 6396949.9 5101224.1 6244291.6 4768000.8 7934629.2 2693379.5 5004744.9 4613664.6 4721462.8 6330717.3 6312359.3 4017946.6 4162049 5267216.5 2194153.4 4585437.6 3323647.6 5851119.8 5087647.9 1034194.9 863381.2 821539.4 120658.4 1284024.9 577907.7 5503122.5 5977271.1 4966187.8 5735398.6 4943525.3 5202787 8448976.4 7168568.7 5567433.3 7172493.4 6494034.1 6528872.1 6519725.3 4850501.4 6294349.2 4574002.1 5300163.3 5701234.1 7032992.3 6521644.2 648345.4 4511303.4 4522728.5 5593419.8 5375454.4 5651716.2 6094513.9 4057288 5346164 5360766.5 4902756.7 3801541.2 4945136.3 4803069 3070425.5 5219404.9 4166556.3 5932746.3 6962534.2 5034403.4 4137397.1 6449822.9 6213713.6 2893966.9 2108612.6 2688641.2 1956457.2 2287272.9 139581.8 6034854.6 5244038.3 3951302.3 4657323.3 4199993.8 6506233.3 4871134.5 4526153.3 5717285.6 5877240.9 5016867.9 4455896.6 5533340 8365101 3646938 4394575.9 4275087.6 3694272.6 4842474.5 5667654.1 5078678.7 2304460.5 490930.8 4830301.3 6658033 5454959.8 7273847.4 6947437.2 4574732.5 7279183.7 5009909.8 5549172 5419961 5681701.1 5211632.2 4579293.4 6563823.9 3717171.3 6018749.2 6228944.1 6917714.1 5762801 6473527.2 5904929.4 2656877.8 1547263 230605.4 1415657 881260.2 2361083.7 6685974.5 5927306.9 4344951.9 6617650.8 5791041.2 5134650.8 6076153.7 3949922.3 5079346.3 5124182.5 6184157.2 5446928 5298481.6 5124276 6386021.1 8811442.8 4986126.8 4515397.3 6947808.1 5891882 1442231.3 3028948.7 6395583 6622420 5739521.3 5449540.2 5072360.6 6580851.9 8812082.9 4146333.6 5140106.7 4689453.6 3571919.3 4696943.1 5588622.7 6179064.6 3890910.9 4486194.6 3804750.9 4749285.3 5776674.3 1243996.8 826701.6 1382119.3 3188287.5 330.9118_36.1 C14744 Dacthal;Chlorthal-dimethyl;Dimethyl 2356-tetrachloroterephthalate M+H Unique NA 330.9118 36.1 3 330.9965_61.6 3002818.3 0 5208066.2 2694299.7 7270429.2 7128218.6 10652836.3 8538723.3 5429162.6 5867351 9772482.4 9517843.5 8165948 8555823.3 9325517.3 7358035 8451576 3726380.5 5126736.4 4420124.1 3982363.4 8781010.6 10791298.8 9428076.7 6309412.9 5003271.2 3336434.9 8671269.1 6451974.9 8029986.9 6721246.8 6220194.5 4361239.6 8276411.2 9126968.3 6829962.6 4516908.9 5663148.9 8130895.8 5679467.9 3588850.7 5110471.8 4413208.1 3806943.7 8862806.4 8622917.7 3628361.6 6493058.9 6155403 6514449.5 0 14292114.7 4928197.4 4730993 6840469.1 6848255.2 6521544.3 5783263.4 8991593.5 7476711.1 6163179.2 9068371 8977020.4 9800446.3 9815883.4 7460770.6 5505274.3 8159599.1 6369227.3 6101677.2 6277142 6143881.6 4391575.4 5077271.9 3894424.3 3982182.6 7659896.7 9184089.6 5586363.5 5286452.1 6288730.2 10313284 7711535 7077706.9 7649137.1 6177624.5 5460156.4 7758101.2 6422349.9 7730717.9 9412629.4 5336496.8 3048881.2 7403853.4 4584678.2 6597561.7 4999855.8 3279009.9 2875472.9 2625905.7 2227484.3 3365625.4 2726157.3 10688251.5 5417877.8 8721924.4 5555701.4 4610244.2 6051951.5 6695763.4 9830328.6 8586509.9 7429095.4 7247210.4 7508830.9 5635737 5858502.2 10259760.7 8152034 5967290.4 8346786.6 6666158.4 4633454.8 2348655.9 5274278.1 4452146.2 6382341.5 8177298.1 9877599.3 9618195.3 7866760.5 4204961.7 6048130.2 6112287.8 6034147.6 8965127.6 8004296.7 0 7933885.5 6740849.4 7399724.2 5085019.7 7552491.9 8807744.3 6516505.1 10522283.1 4485025.2 5730473.8 2876623.2 1436863.3 5525626.1 2965247.8 9758095.9 7895712 7167906.9 10565190.5 4879642.8 8677338.7 5108652.5 6522306.3 4360704.7 4645082.8 8450039.5 5123197.5 6487537.5 8380955.8 7061672 5766493.5 8681299.8 9586947.1 8157993.8 8207600.8 7570972.8 3267631.9 4240770.4 7818050.8 5436873.3 10354319.7 7111644.5 7066837.5 6723313.2 5821665.4 7252172.8 5416402.9 6963193.1 5194492.6 9343216.5 5506161.7 9790442.5 4569087.7 5376566.3 9600235.3 3240445.6 4617380.6 8841359.3 10156171.2 3807826.9 4019795.7 7549733.2 8124417.7 3153052 2909644.3 6709102.2 9987463.9 8655899.7 9707049.8 10993034.9 9932628 9416197.9 6347398.8 6749697.7 8584114.5 5783359.1 8860304.2 6187671 8939764.5 7079788.8 7869884.1 4634681 6672976.4 5795346.9 6840868.7 3728676.3 1898280.9 5926190.6 6663111.7 8531162.1 10484920.1 7138503.5 6136690.2 6014912.8 3322626.2 6845566.1 6145376.9 0 5296740.1 4896569.6 9102220.2 5988169.4 5848166.3 8033184.1 7996242.3 6752004.2 2678822.3 3259484.6 0 4205096 330.9965_61.6 C01143;C02876;C03505;C03947;C20423 (R)-5-Diphosphomevalonate;Propanoyl phosphate;Propionyl phosphate;Hydroxyacetone phosphate;Acetol phosphate;Glycerol 12-cyclic phosphate;132-Dioxaphospholane-4-methanol;alpha-D-Ribose 1-methylphosphonate 5-phosphate M+Na;2M+Na;2M+Na;2M+Na;M+Na Multiple InChIKey=SIGQQUBJQXSAMW-ZCFIWIBFSA-N;NA;NA;NA;NA 330.9965 61.6 4;4;4;4;4 331.0022_117.2 5994850.7 2612767.8 11039630.8 7779914.1 10273139.6 7608312.6 12001904.7 12443393.8 8406576.8 13311082.8 12813583.7 12589399.3 13752118.1 12806831.4 13738026.6 14694505.2 14270213.5 13097746.1 13188766.7 13524522.1 14424240 13630191.3 14513139.1 11498910.9 13273248.3 9080899.5 9972096.8 14032201.8 11743890.4 13551708.6 13941641.2 9641305.8 15250254.8 16107139.2 15403752.5 16468345 17312723 18689212.1 12466888.9 19871150.8 21438962.8 20129493.4 19246141.5 20100212.6 12964214.4 11797857.8 18009664.7 11559014.4 16263576.7 11013069.8 11300784.9 7179869.5 6339799.8 5611701 14127002.3 13714345.4 14289408.8 5522465.9 14236786.8 9651870.1 13054863.1 8731350.5 8850460.4 13450899.7 13006064.7 13919659.9 15049656.6 15492973 15182175 16205049 16756806.9 12454114.6 20661465.5 17697816.7 7640789.1 11459658.1 17730586.9 17174847.8 18660607.4 16923544.2 16849404.3 14291839.4 6939193.7 16777052.1 15398009.8 15432850.3 16377874.4 15488980.2 14640062 16364295.7 16230749.9 10402568.7 12323780.6 16626097.2 11728514.8 12306525.2 16633834.5 15886792.8 9903170.4 7712401.6 6500011.5 10235824.9 11904138.2 19656054.5 18837354 20150771.9 10050863.7 9783780.5 11165995.5 15603925.3 10968370.6 14915084.8 15126327.9 15192499.9 13959833.2 15842215.5 15525571 15177972.8 15111646.9 15866202.8 14764213.4 10691621.6 16012850.8 9771322.5 14619582.1 14382353.5 12703393.5 9828349.2 15754410.8 15189814.7 15887240.5 14600288.7 14824138.3 10084815.1 10211306.2 15051727.7 10422818.9 3072592.5 15313088.7 15073246.7 10463204.4 15383697.8 15213401.8 17040827.8 15318523.2 14169242.8 4331814.5 6034060.1 10111495.6 6464191.1 9311955.2 12463308.7 13948062.8 11155816.2 10419264.7 14789343.1 9983976.4 9491478.5 14149414.6 13893013.8 14104934.3 5631126.5 10823690.6 14391256 9180060.4 7542616 13472426 14266673.5 13963904.4 14505464.3 10703823.3 15140008.6 10821731.3 11295541.6 13384076.7 16939340.2 16544739.4 12526516.9 7164103.1 11802632.6 18624582.4 19643143.1 13983304.6 13786751.2 20615415.4 19936065.3 18404764.2 19041491.1 17436664.8 18694388.8 17892594.3 17808867.1 14158980.9 16835393.7 17177427.4 17045233.6 9143419.1 10061566.9 9994350.1 10855331.1 7312392.3 10438282.9 14171217.8 13952619.6 13710486.6 6262799.1 15157565.2 10383564.2 16509752.2 17957986.3 17850448.9 11748121 16820325.5 16847661.5 17146228.3 17430651.6 17412579.7 11642767.6 17095605.9 17790902.7 13080926 18876193.5 10206743.5 8585563.2 18753049.2 9414584.9 10969818.7 15550448.1 16426017.9 15366526.5 15419491 9517183.9 2380350.9 15839717.1 10599520.2 15294172.2 13916934.9 9368378.8 11084678.9 15631453.5 15112420.2 16985428.7 17969872.4 17990050.7 17687227.8 15123965.1 14941831 331.0022_117.2 C14389;C18964 111-Trichloro-2-(4-hydroxyphenyl)-2-(4-methoxyphenyl)ethane;Monohydroxymethoxychlor;Athidathion M+H;M+H Multiple NA;NA 331.0022 117.2 3;3 331.0599_82.7 886523.8 0 0 0 0 3649447.4 414076.8 0 0 0 1836403.7 190351.5 108225.1 70307.1 0 0 0 1402947.5 0 112364.1 0 0 1438602.1 0 1818444.6 0 0 3586167.7 4125282.7 0 84215.7 4724688.9 0 1633843.8 3135283 0 0 200322.3 162225.1 1860375.1 97309 0 388527.6 0 396439.7 3856463.3 150958.4 0 0 3645643 0 0 0 0 0 5289699.9 344225.1 2370389.7 0 0 0 0 2072103.5 0 0 4768103.3 0 4011915.3 0 0 0 0 408466.3 0 0 0 203612.2 0 225319.5 0 0 1872663.7 0 274553.5 0 2785285.9 0 276786.3 0 388985 519445.8 851832.6 0 791023.7 0 0 2585751.7 0 0 0 0 0 0 0 0 629059.1 5476800.4 5332944.1 0 0 0 360135.9 307818.3 2799600.1 0 463529.6 0 0 536716.5 278664.6 0 1285735.3 362776.1 0 2605598 0 0 2586375.4 244190.4 0 530316.4 1174787.6 1389444.3 673223.4 0 0 535217.5 0 1292786.4 1498179.7 580371.9 0 901190.9 0 572325.2 570567.2 0 0 0 0 0 0 0 560197.2 702706.4 663862.4 0 414264.1 570936.1 0 701135.5 717003 0 717286.8 783936.8 3001687.3 687922.3 926508.2 614881.7 1961565.2 651306.9 990025 2899502.9 0 0 1045945.4 0 7523185.8 582204.7 0 0 0 1045982.5 0 4852819.8 0 2212083.8 1016244.8 586268.4 439529.4 538690 0 610990.9 0 1710048.1 0 0 0 0 0 0 0 679527.4 2044990.5 161430.5 450887 2687117.2 535234.8 351755.2 3076293.6 564349.1 0 0 5717144.9 0 498962.5 2738612.4 708020.1 0 0 701374.2 1927017.1 0 0 667854.6 0 5343801.1 954708.9 609542.7 749266.3 424919.5 1117495.9 0 547907.5 0 825412.6 527723.6 437404.8 0 0 782975.9 3721174.7 661944.3 0 0 0 0 331.0599_82.7 C17688 Aluminum acetoacetate M+H Unique NA 331.0599 82.7 3 331.0915_78.7 9420204.7 3545712.3 2804053.9 3707755.8 5773639.9 6230899.5 6289288.7 6071051.4 6603924.9 1383775.4 4072168.1 6317879.8 5355315.9 5587211.9 6573527 6335327.6 5718263.2 6553555 6134219.4 6261370.9 6774663.4 7125559.5 5951204.1 5007419.2 7214793.6 3861420 3781628.8 5869340.5 6948560.5 4028602.1 6375184.7 6912843.8 6097394.3 5988105.1 6380599.6 5648046.7 5353100.6 7662273.7 6487870.3 5634739.3 5697493.6 6621164.3 6277683.6 6580704.9 6352452.3 6406300.1 6166916 6531935.3 4140221.3 0 3670524.9 3067467.8 3826827 3580318.3 5514771 6067654.2 6193868.8 6191272.4 7246631.4 6105106.9 6916183.3 4427924.1 6370017.8 6597444.3 6384647 6473206.9 6343755.3 5656616.6 5332543.5 6515621.7 3823456.4 6609079.6 6381730.9 6742620.9 3746925.4 4114381.1 5666593 5954508.6 6515617.7 6109606.8 1623391.2 5724162.7 8088287.7 5645935.3 7533736.5 6853246.3 6555299.8 5971118 7428258.3 6163866.9 6897199.1 5528179.4 7462113.7 6844743.6 6534904.1 6951919.2 7014597.1 3932267.2 3766252.1 3787823.9 3748405.5 1680988.9 2177778.3 6615701.8 6920122.4 6327425.3 6219750.8 6091266.3 6580593.5 7005043.8 7034565.1 6655806.3 6887446.4 6766421.6 4308916 6115516.1 5535879.8 4882939.9 6294050.2 6087217.7 6440105.1 5851853.3 6444214.8 4304846.6 5957130.4 6163318.9 9553214.3 5832152.6 5090679.6 6080318.2 5987819.9 5455654.9 6463861.8 6637885.6 6262995.9 3142187.3 5978737.5 0 6300899.3 5437852.6 6151837.6 6979261.3 6472871.7 6067472.9 6666079.2 6104525.1 9526142.8 5260369.2 4312567.4 3041204.9 3812046.7 2005946.7 6293613.1 5610409.1 7161229.8 4686843.1 5935060.7 4689124.8 4703828.6 6565970.4 6318704.9 6264808.7 4623947.9 5522741.1 5228703.3 7892755.8 6116577.3 5783724.4 5934727.6 6515900.9 7529347.4 6585419.2 6471521.7 4323693.9 2612480.4 4487408.9 5377954.3 7592610.3 6368718.8 6741636.7 5756430.8 6879865.2 6312163 6106066.6 6449135.9 5914639.7 6228684.2 6464862.6 8952847.1 6019792.4 6769087 5643113.1 6590456.3 6710080.4 6719191.6 7053185.3 3878510.3 7544497.7 3217158.4 3517441.4 3042965.3 4101205.4 6841895 5247118 6890895.6 7147281.9 6847914.6 6992121.5 6981701 5237490.6 6607839 7232007.6 6787445.2 6722167.3 6785576.9 6737514.7 7249095.2 6669214.3 6542356 7247506 7190532.9 7332774.7 2727694.7 4271246.9 6530036.7 6729442.7 2393697.6 6031697.4 6406295.1 6774941.2 6448220.1 6683594.9 6340793.9 5178405.7 0 6599287.7 6426281.7 6330016.1 4797448 6773673.9 6074009.4 6238964.1 6079169 3954324.9 3555812.8 3259301.1 3867084.1 331.0915_78.7 C00968;C00971;C01541;C02803;C03539;C03757;C05653;C06052;C06835;C08549;C09646;C10526;C14251;C14294;C15769;C17743;C20129;C20133 35-Cyclic dAMP;4-Pyridoxolactone;4-Pyridoxic acid lactone;Warfarin;4-Nitroacetophenone;p-Nitroacetophenone;S-Ribosyl-L-homocysteine;S-D-Ribosyl-L-homocysteine;Ribose-5-S-homocysteine;S-Ribosylhomocysteine;S-(5-Deoxy-D-ribos-5-yl)-L-homocysteine;34-Dihydroxymandelonitrile;Formylanthranilate;N-Formylanthranilate;2-(Formylamino)-benzoic acid;5-Pyridoxolactone;Atovaquone;Acuvel;Wellvone;Mepron;Indicaxanthin;73-Dihydroxy-4-methoxy-8-methylflavan;(-)-Sativan;13-Diphenyltetramethyldisiloxane;1133-Tetramethyl-13-diphenyldisiloxane;Diphenolic acid;44-Bis(4-hydroxyphenyl)pentanoic acid;HBOA;2-Hydroxy-14-benzoxazin-3-one;Bisdemethoxycurcumin;(S)-Warfarin;Sugiresinol;Sequirin A M+NH4;2M+H;M+Na;2M+H;M+ACN+Na;2M+H;2M+H;2M+H;M+H-2H2O;M+Na;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;2M+H;M+Na;M+Na;M+2Na-H Multiple NA;InChIKey=HHPDVQLBYQFYFA-UHFFFAOYSA-N;PJVWKTKQMONHTI-UHFFFAOYSA-N;NA;NA;NA;InChIKey=LLLPDUXGHXIXIW-UHFFFAOYSA-N;InChIKey=PPAXBSPBIWBREI-UHFFFAOYSA-N;InChIKey=KUCQYCKVKVOKAY-CTYIDZIISA-N;InChIKey=RJIIQBYZGJSODH-UHFFFAOYSA-N;NA;InChIKey=TUXCLJQCYVCGDW-UHFFFAOYNA-N;NA;NA;InChIKey=VMQBFYRBJKDACN-UHFFFAOYSA-N;NA;NA;NA 331.0915 78.7 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 331.13_42.1 1501072.8 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 2680704.6 0 0 0 0 0 0 8252898.4 0 0 0 0 0 0 2813557.4 2219653.3 0 1629105.2 0 0 0 0 0 0 0 0 0 0 0 0 0 996335.6 0 0 0 0 0 0 0 0 0 0 0 0 2938827.2 0 0 0 0 0 734072.2 0 0 7751380.1 2058966.4 747942.7 0 0 0 1684426.1 0 0 2768892.8 0 0 0 0 0 0 0 0 0 829714.4 408495.5 0 0 0 0 0 3296102.9 0 0 0 3410181.6 0 2547562.8 0 0 0 2170578.7 1587475.1 0 0 2087828.5 3936835.7 0 0 4461655.1 0 0 0 2530056.4 0 0 2672874 4982093 0 0 3246169.4 2938442.2 578055.9 0 753104.3 0 276352.2 3311779.2 0 1673390.2 0 0 0 5692937 0 0 0 1899734.8 1209313.2 0 0 0 4702291 2915980.1 0 0 0 0 0 2802876.9 0 0 0 0 0 0 0 0 0 0 4907057.2 0 0 0 0 0 1628787.9 0 4252833.5 2659710.8 4319835.8 543403.2 0 0 0 0 0 0 2203494.8 0 1641224.8 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 1351112.9 3804491.6 0 0 0 0 0 0 0 1559438.4 0 0 0 0 0 0 3769272.6 331.13_42.1 C08556 Miraxanthin-III M+H Unique NA 331.13 42.1 3 331.1719_82.1 5231161 4799031 2462163.9 3597518.9 3913618.7 5126139.3 4298440.4 1653970.3 5811695.2 3912582 3722657.3 2853820.9 2708641.8 3293024.8 3989992.2 764642.4 2398117.1 4249545.2 5498065.8 2909110.8 2185423.7 4673833.9 3315733.1 2573018.7 4021911.2 3338684.7 3578128 6666575.4 12124917.7 5583386.4 3873454.9 5715190.4 3626527 1884784 7600569.7 3097991 2418529.7 3143394.2 2578183.9 1632940.3 239182.5 2209812 3161313.5 1323543.8 2203801.2 3894950.9 1363192.4 2571576.4 4493675.2 5755255.4 3023739.8 2612404.2 3698387 4092954.8 3532876 4576270.9 2369226.9 2276697.6 4446977.5 6528297.5 7940961.8 6865272.4 4464422.8 1979173.3 7286784.6 2110509 4495886.9 2959224.9 6285229.1 4265018.8 3473329.3 3777183.1 2814145.6 5087962.7 4476277.8 4055203.7 3740261.6 5982416.7 7180325.9 9501734.1 4172757.2 8470203.8 8133540.8 2421552.2 3037876.4 3392041.5 2520117.6 1782545.7 2969277.4 921026 2722714.3 1670835.6 2617100.9 1723440.9 2343843.6 2724943.3 3894127.2 3170717.7 2698693.7 4058093.8 5341852.9 3693028.8 4720319.3 4304969.2 7523681.2 4172925 6182904.2 3816333.5 5200237.8 9658261.5 4356601 3741763 3654508.8 4073336.3 5214970 2884745.9 3513814 1411943.9 2253298.7 1691355.3 2607015.8 3023129.2 2962824.2 2792575.9 3890978.8 3331923.4 11554285 2866396.2 2173478.3 2965118.4 2629489.8 4131622.9 2636936.5 2215894.6 2194193.7 2593496 1791886.9 3156795.4 2507470 2814549.9 1914575.6 1602467.4 1714778.2 1311137.7 3342587.6 5168915.4 6897545.1 4106515.1 3494942.8 3913469.7 2378185.4 1360502.9 4445073.7 1974120.1 4406921.6 2324856.8 3649564.2 1817769.9 2831231.1 5266907.2 3950593.7 4521787.1 2454591.7 1976493.5 2481180 3743346.7 1822414.6 3274815.9 3700317.8 2494113 2448143.3 2656273.4 3332508.6 5874836.6 1203814 3036068.1 4851976 7317471.2 5688465.8 8973815.3 9690959.7 4501303.9 2316293.1 2065888.6 1723236.9 1679571.7 2965678.8 2532378.3 4754217.9 2553333.6 2187043.4 1126983.1 2633866.2 2301935.1 3080520.1 2561627.2 6434214.3 0 4422921.9 5681723.6 4512064.5 2451122.2 6162614.7 3006724.7 4599326.3 3962240.5 5703927.8 6024611.9 5221627.1 1850373.3 4886230.4 4565623.2 6188708.5 6493192.6 5608572.2 3935051.7 6235751.7 2125425.7 2822242.5 3564203.8 1917652.5 3044722.7 3056136.8 2970738.5 4279743.7 4799657 3448525.6 4315617.9 1431885.6 3162389.5 2343570.7 2788972.1 1115671.6 611146.3 9233643.7 1231552.2 1128757.8 2197659.4 1181458.3 2498145 1437390.9 2624655.4 1492255.5 1378285 2553323.6 3703815.8 3326708.9 331.1719_82.1 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 331.1719 82.1 3;3;3;3;3;3;3 331.1903_16.6 1428792.7 1470884.6 667125305.4 655281707.3 3724190 2034224.9 1534911.2 1658906.1 1383762.5 1554858.9 24234204 1358067.9 1308627.9 1314935.2 1220956.7 1263415.1 1324307.5 1236330.2 2261896.4 1369251.3 1257416.4 1258031.8 1257179.6 12593717.3 1192139.7 691858980.4 669821835.8 4344956.2 2257932.2 22381082.7 1119200.3 1652954.9 12862627.8 1315218.8 1396054.2 9560940.3 14019873.2 1401069.4 1326599.6 1307808 1312629.3 1276455.6 1273838.4 1289369.2 1266529.8 1219370.5 1262797.3 1313077.7 658111378.8 669159696.1 4217794.1 0 623791114.1 660716432.6 502842.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 681988971.4 637252451.9 395379.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1381307.6 0 0 0 0 0 669733660.7 633906565.4 1719038.4 5961841.1 708053067.8 724583590.9 8456647.3 6510641.1 6070711.7 5445842.5 5466532.8 5286216.9 5114734.6 5080017.2 5366277.9 5165229.7 4976908.5 11050444.6 4624221.4 10072378.3 11382333.8 5037306.4 4597440.1 4812911.3 13647339 4846091 716682228.8 6665784.7 5165186.3 5851210.1 5084019.6 7000035.6 4817630.7 7591765 4912259.1 4932356.2 5188242.8 7769568.9 4962730.4 4517808.9 4671230.6 4903680.9 4749660.8 4750980.2 4785386.1 4515287.5 4580988.2 4718279.8 4751439.1 688331691.3 687513123.9 7495965.8 1607070.6 578401757.5 712042775.6 3096478.4 3876519.4 209992.4 395213.9 40223.8 0 0 0 0 0 1162453.1 0 11454416 0 0 0 3027568.7 0 0 5889620.2 0 612998991.5 715464712.4 2676816.9 4832053.3 524362.1 131098.8 1886.2 0 77322.3 0 0 0 0 0 6376215.8 0 0 0 0 0 0 0 0 715997664 559933428.3 2750874 0 654605157.1 639493697.8 2036822.8 0 0 0 0 0 0 0 2255752.3 2488933.5 0 0 0 0 0 0 0 0 0 0 674185006.7 664176381.8 0 0 8884985.6 0 0 0 0 0 0 0 0 0 0 0 2374108.8 0 0 0 0 637034213.5 628652723.2 2258162.5 0 331.1903_16.6 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 331.1903 16.6 2;2;2;2 331.1904_215.6 1785996.8 1252997 5314787.2 0 3186673.6 1979404.8 1724899.4 1969210.5 1314828.2 1674387.1 2228813.8 1481499.8 855339.3 1134454.5 1141679.3 1040732.9 1107637.6 1171800.4 1558637.3 1102943.6 968228.4 1424467.8 1331153 1261056.5 1119930.4 12693911.5 15317667.8 4128432.2 1374360 2235816.9 1281602.8 1225858.7 1410374 1425316 1500076.9 1608542 1443855.5 1282043.6 1093385.2 1021961.9 934691.5 1385461.3 1283736.3 1310508.6 973597.9 1413046.4 1285303.9 1028727.7 8194100.5 19226808 1819499.6 1762277.9 11428302 11520311.4 9421301.9 1661504.7 1217862.3 1244510.5 341378.6 840365.7 1335245.2 1099302.9 667157.9 938122.7 172387.5 364655.2 774878.5 1054453.5 1015799.8 843849.7 599349.2 661272.3 477152.2 355374.8 10380070.8 7268367.1 2681635 2750951.5 2875931.1 1313845.5 2073420.1 680883.5 887286.2 883770.4 488219 1011874.6 215328.2 689061.9 1127773.5 1214907 363255.4 960154.8 539329.2 729562.5 811842.2 1044006.5 1132939.1 11247852 10958169.6 7439436.8 2951792.6 8327201.9 8994702.7 3391049.9 643733.4 2626099 202632.6 1409477 1755753.3 1413441.3 1336481.7 1446265 1636318.7 629371.8 1147138.6 839664.2 1581239.2 1816288.5 1011587.8 1277881.2 657308.3 977527 1140617.8 11845578.7 5479669.2 1553417.3 1298536.1 948240.3 1036354.5 1886776.7 1033035.1 941735.5 788037.8 1176907 894685 826960.1 975702.6 1002024.4 1595110.6 954794 1484101.6 851424.8 554187.3 980719.7 945559.3 1860366.8 11589545.3 19322483.6 4801455.2 1837063.2 10177072.6 14103356.5 4876912.3 3200905.5 2869771.3 1951324.5 666221.7 1215714.4 1297972.6 1638821 966051.7 1306188.8 1386346.7 875336 1946038.1 980052.9 804841.7 462115.3 541999.7 1096993.7 923076.2 1104086.4 1482417 4146750.4 18178337.9 5690127.5 1727666.6 1883433 1389747.7 953319.3 1174204.4 1096875.2 1319011.2 1885114 898573.4 844321.8 738305.5 1073342.2 808958.5 1282857.5 688563.9 780826.4 1060231.9 1537333.6 1188314.1 448775.4 7598927.7 12449152.3 2923091 1502189.9 8611572.9 11548045.5 5162736.7 3449101.7 1370466.5 2355056.3 2302736.4 672669.9 496727.7 1503624.5 1036417.7 649097.4 1083989.2 1923755.6 1219247.3 1564136.5 369780.7 899421.4 566899.2 665764.7 656193.7 942287.6 9587590.4 4755616.2 3102136.3 2695733 3358396.9 681759.6 919511.6 2219871.3 707760.8 1632224.6 390780.2 1827020.4 1097342.7 247187 760973.6 278189.1 366145.1 1120500 895758.7 1062932.6 1253005.5 11890068 19105257.1 3870007.8 3673700.9 331.1904_215.6 C10590;C16771;C19193 Elaeocarpidine;Oscillatoxin A;Auramine M+ACN+Na;M+2ACN+2H;M+ACN+Na Multiple NA;NA;NA 331.1904 215.6 4;4;4 331.2091_111.8 6098423.3 5356280.3 9019819.7 6384524.6 7461566.6 8122366.9 6726983.6 7337464.2 9849474.8 6812495.5 9278993.4 6397099.6 7133322.9 9031363.5 10345413.9 10499294.8 7003708.5 10003759 10283343.2 9650891.8 8727235.5 8103418.3 8662005.2 7603635.4 9940844.2 8741626.9 8919775.3 5312471.5 3140860.5 5110220.1 9894112.6 7872967.3 10006136.3 9727853.4 7949975.2 10548782.5 9889381 10582798.4 6222518.4 10451169.5 6818005.2 6580051.7 8075769.7 9499781.6 6926585.6 5731806.4 9472826.8 5762008.7 8549784.4 8132976.9 5763878.4 9364670.2 9556286.6 9564813.5 7026662.4 6272255.5 8767462.4 9605220.7 4947658.1 8554284.1 7476752.2 4682637 5393761.3 10684899.7 5710323.1 8219530.6 4621020.9 8194286 9484698.1 7716973.7 8266353.3 9049509.6 7418635.5 7330889.8 8610030.4 10128333.6 7574955.1 7023693.5 7214213.8 5636707.5 8564892.2 5751357.5 6452645.2 7686309.5 4847017.3 5402931.7 5170656.3 10381638.9 10498901.7 10894572.9 6829186.9 10380433.5 8582620.4 9071923 8714949.6 7655955.1 6605866 9991701.7 9424896.5 9648051.7 8967337.9 9482030.1 9176331.1 7980152.2 6638486 8651943.7 10377610.8 4591467.6 5914392.9 5919765.6 8905856.1 7265157 9046502.5 8370015.7 8289146 7460616.6 9760212.9 8302830.8 9555906.8 6780064.4 5896021.9 6504979.4 8321772.4 9155330.7 5345287.2 9459093.3 5812258.7 8359639.4 7123508.7 4117798.3 7579362.5 9884745.1 8662769.3 10464124.5 10092399.4 10863409.2 7521485.3 4241706.3 8495286.4 5565455.2 9967802.9 8535366.1 9952438.9 9890448.6 4232739.2 7430168.3 9371251.4 9795651.2 7354158 6087375.9 4214682.8 8038013.2 9541025.8 9742736.7 6676848 10250649.9 7621790.1 9605284.5 9085918.9 8182791.3 7872811.3 7975969.7 9908906.6 6151500.7 10715069.9 10205502.8 7906700.3 10507913.7 10279355.8 6580323.4 5948987.9 7473231.4 8095448.5 9487436.6 8085811.2 9672508 7562821.3 5911544.3 7233488.3 7442294.8 7937294.2 8459914.6 7860180.4 10593191.1 8632844.5 8493433.7 6247997.3 7327046.1 4434689 10874083.1 8267804.3 9984998 8842751.7 4453495 8071823.8 8621423.4 9604375.9 5885258.8 9083669.2 8987876.8 9397701.1 7110382.4 7530917.1 9906203.9 10958818.2 10292329.2 5827313.1 5643816.5 8853134.9 8621331 6147411.4 7967619.7 7298767.4 4409663.4 6424537.3 8648907.6 5608718.1 10298108.2 7382417.2 9027952.4 10527999.8 8010778.3 8346681.5 8978157.9 9683526.8 6331412.4 6646487.4 8659039.6 8292476.8 8841268.8 9980908.9 5724492.2 2876591 9771587.1 5159913.9 7395963.2 9852995.6 6564615.9 9993762.9 6257714.8 8329928.4 6465880.9 10357383.7 9874763.6 9560726.2 8585902.2 6780252.1 331.2091_111.8 C03413;C15091;C15098;C15312;C15414;C15634 N1N12-Diacetylspermine;9-Fluoro-17beta-hydroxy-6alpha17-dimethylandrost-4-ene-311-dione;21-Fluoro-11beta-hydroxypregn-4-ene-320-dione;21-Fluoro-11beta-hydroxyprogesterone;9alpha-Fluoro-11beta-hydroxy-4-pregnene-320-dione;11beta-Hydroxy-9alpha-fluoroprogesterone;6alpha-Fluoro-17beta-hydroxyandrost-4-en-3-one acetate;6alpha-Fluorotestosterone acetate;Arotinoid acid;TTNPB;Ro 13-7410 M+2Na-H;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O Multiple InChIKey=NPDTUDWGJMBVEP-UHFFFAOYSA-N;NA;NA;NA;NA;NA 331.2091 111.8 4;4;4;4;4;4 331.2091_259.2 7961985.9 9988725.9 8739844.4 6369350.7 8882094.6 7721932.7 2704016.5 6421002.4 9677927.5 6431831 6036364.7 7318947.2 7331000.2 6267375 6842248.4 7471353 8402750.5 8101440.7 6591299.6 5752545.7 5963516.2 7862424.8 8320744.8 11543069.9 5654846.9 7272793.9 7454685.1 6363981.5 5109649.3 6595154.1 7352593.7 6788318.3 7292702.9 7044162.7 6906951.6 6956757.7 7934618.3 6977770 7196109.2 6641712.8 6357811.8 7143208.8 4806490.6 6751228.7 5197194.5 5254629.9 7117850.1 5860075.5 2868389.8 2084608.1 6434420.8 5299692 7819263.1 5333830.3 8499051.9 4923806.3 6690904.2 5648827.3 5004211.8 6125872.8 8177286.4 7258699.2 6299068 6463292.2 7064388.4 8674231.7 6717814.9 6773589.8 8822188.5 10818993.5 6394792.9 6449715.5 7755934.7 8866758.6 5878779.4 4554173.3 7465654.1 6292802.2 8395360.9 5339204.6 6516977.1 1444837.1 4804061.9 2801795.9 6825286 7556974.2 7790641.1 8140382.1 5688874.7 4720474.4 6223896.4 8159943.7 4765508.3 8383280.6 7046549.1 7485442.5 5359811.3 7924883.5 6869828.6 8227971.9 8661553 8032769.8 4934269.4 3759554.3 4124572.2 6311766.7 5349419.5 6199738.5 7154288.2 6502143.1 5858263.7 1492475.6 6939864.4 7121040.7 7120252 8091146.7 8167634.5 6458853.8 6401733.2 7610693.8 4980287.5 4838021.8 8441397.4 6837401.2 8352386.7 8032551.1 5280544.6 6643852.3 8403289.7 7493848.7 9445063.2 8381302.8 6086787.8 8273669.1 7203405.9 4541703.9 7186837 9032080.1 8457290.5 6436205.3 6187358.5 6374203.9 8596382.2 6588261.7 4415105.1 5736288.6 5482078 7508353.9 8710055.9 4403449.9 5421509.2 2781313.5 3102223.4 6438306.3 7303584.6 5528661.2 6951320.4 8173903.4 6179140.3 6841292.4 9495438.1 2833917.7 7176313.9 6804391.7 7836148.2 8462474.7 6144443.6 8148627.6 7732903.7 5309090.1 7690622.5 4560805.6 6492914.2 8398408.6 2373760.2 8494944.7 7742438.8 7199545.5 6238511 7776242.1 7183447.8 7591582.5 7926758 6907858.1 6875884.7 6552108.6 6855383.9 9223556.6 7093237 8647434.5 6207003.7 8057859.8 6665431.1 8791832.7 6617104.3 6361541.7 6153964.7 8481162.8 7087916.4 7553564.6 9380953.9 8185601.2 7154433.1 4386991.2 7620575.2 5131818.7 6435921.8 6734316.2 5627458.7 6415301.2 5549799.2 8869121.5 4677698.9 6891781.2 7524600.6 5467561.1 7712713.3 8219423.6 7107859.9 5116585.3 7716839.9 5093619.2 7273573.5 8345883.1 7987452.9 9081320.3 6628822.6 8872073 9486999.8 4418233.1 7447118.7 8049817.6 7405520.8 4546671.5 7631527.5 5015194.8 5514563.3 8096324.2 9563304.4 7215503.9 6487766.2 6425318.4 7267977.8 7604642.4 2132507.2 4313712.4 5438757.8 331.2091_259.2 C03413;C15091;C15098;C15312;C15414;C15634 N1N12-Diacetylspermine;9-Fluoro-17beta-hydroxy-6alpha17-dimethylandrost-4-ene-311-dione;21-Fluoro-11beta-hydroxypregn-4-ene-320-dione;21-Fluoro-11beta-hydroxyprogesterone;9alpha-Fluoro-11beta-hydroxy-4-pregnene-320-dione;11beta-Hydroxy-9alpha-fluoroprogesterone;6alpha-Fluoro-17beta-hydroxyandrost-4-en-3-one acetate;6alpha-Fluorotestosterone acetate;Arotinoid acid;TTNPB;Ro 13-7410 M+2Na-H;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O Multiple InChIKey=NPDTUDWGJMBVEP-UHFFFAOYSA-N;NA;NA;NA;NA;NA 331.2091 259.2 4;4;4;4;4;4 331.249_26.3 28079175.2 98756118.3 136274670.5 131425972 3937758.2 4718971.1 3298061.3 3541430.7 5016252.7 26386874 4782681.4 5287740 5507030.3 418424.4 3654721.6 1613379.3 2989745.1 3446877.7 7252282.6 4123344.9 6551986.8 14726178.1 2837657.1 4827591.8 3523746.8 144705959.1 136080227.1 5839761.6 10527580 3373413.1 4145484.4 3305678.4 3145009.4 6659946.9 1971974.6 3620388.7 7409035.5 3825470.9 2459342.7 6512251.4 59903927.6 4986263.6 4853570 4619020.7 34008342 20707113.7 2556662.5 1612480.2 131489142.4 128552052.6 108843615 100709330.3 136220326.8 139270004.5 5874217.5 5865116 6546558.7 5702194.2 6434592.2 7534351 4318860 5761420.3 5718411.3 6088100.6 4799058 7115889.2 3836648.9 5330780 7021993.1 11803731.2 4274665.5 5362244 5980041.4 9054299.9 143269213.1 135728097.4 4274904.9 7585988.2 4074977.4 6201841.4 5684644.7 8170999.5 4248593.9 4628088.3 5824568.3 3427822.2 6036662 4372935.2 6382858.8 9209863.9 6665227.8 6046773.5 4046984.6 6828744.8 4807308.7 4648476.3 5984408.4 127370871.5 124570936.7 103160051.2 102557507.2 137453201.1 135756147 6110357 8268597.4 9087678.7 7281157.9 5185143.9 9060474 8959789.4 6335612.5 4675761 5828852.1 6360182.1 8567461.1 6399716 4662510 7149031.5 7794130.1 8661319.8 4918324 25730404.9 4995670.2 137275172.2 9211520.9 8792553.9 7238639 3716139.6 5781319.9 8527662.9 5278064.8 9902810.2 6212028.6 5340146.8 5311321.8 7277656.9 7176003.7 9069627 11136837.5 8652374.2 6579099.4 8109163.6 11016406.6 4931469.8 5998517 8841892.8 141915924.6 138147192.8 134869989.2 104640387.6 166388548.3 85104457.6 4468949 4790636.3 6199532.2 4773500.3 5560104.7 7610479.5 6043740.2 13776272 6769558.1 5500973.9 4766383.5 6967172.6 6102744.3 10994319.4 6493765.2 7022724.5 8148893.6 6333405.3 7367399.9 10837084.5 7215623.6 165767940.6 103056449.1 15228344.7 4838706.9 6066686.6 9791463.5 6357725.6 8379243.9 10376728.8 6564676.2 7062334.6 7581743.3 7637809.6 8164263.7 7742026.6 8731684.4 6564440.7 5333913.3 6982731.6 5199032.1 6941717 7334257.3 6319349.9 134991357.6 149878424.7 102180832.9 113790829.6 133353070.7 130515303.9 11333422.4 3363744.3 4540828.3 10014543.6 22242323.9 3368432.2 2282561.3 2665969.7 4078929.6 3481899.1 6640259.4 3524684.6 2794298.1 5139822.3 3557283.9 7073517.7 4760519.1 3932379.8 6427289.6 5222312 133000635.4 121041513.7 2530317.6 3929363.1 11643890.9 3953016.6 3078187.9 9245588 7449554.5 11211922.1 5889890.9 3021028.2 0 4941826.2 4270666.5 3791264.3 3218559.5 3436249.2 0 3245708.9 6011162.9 124170033.6 123580251.2 108122169.6 38405209.7 331.249_26.3 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+H;M+H;M+H Multiple InChIKey=MDIUMSLCYIJBQC-MVFSOIOZSA-N;InChIKey=NTVFQBIHLSPEGQ-SYMVGPSASA-N;NA 331.249 26.3 2;2;2 331.2673_26.7 8740813.6 11157447.8 64284271.3 59242162.7 0 504214.1 3316549.3 0 645773.3 0 0 0 0 0 0 0 0 0 0 0 0 0 1670649.7 0 0 69116315.9 65666290.9 0 0 3134075.3 0 0 836084.7 0 3015064.1 0 0 0 0 0 2509811.7 0 0 0 0 455513.5 0 0 59859888.7 60095491.2 10707741.7 11211349.7 64501430 63252304.9 998737.7 1166910.5 0 0 0 0 0 0 0 0 246644.7 0 0 0 0 0 0 0 626760.9 0 64052094.3 61605506.6 0 0 3441701 0 0 0 4544841.3 0 197538 0 676731.6 0 0 0 0 0 0 0 0 0 0 61971354.3 58346647.6 10976755.1 17451444.7 72790790.6 71505469.8 4182859.9 0 0 4441792.5 3399036.7 0 0 5668125.4 2343359.8 2987557.5 0 0 2733426.7 0 0 4103982.5 0 2255312 0 0 67844353.4 3011468.5 0 4278995.1 0 0 0 0 0 4433367 9387910.5 3080870.6 0 0 2834526.1 0 0 0 0 0 0 2846223.1 0 65922503 67784038.9 16273504.8 16901302.8 88724279.4 54601628.5 0 0 3139576.6 0 0 0 0 0 5625307.5 2805569.3 0 0 4746600.8 6207567.1 4115744.8 6239632.1 2099839.6 0 0 2465563.5 3725064.9 86585580.7 57847448.6 0 0 0 6795435.3 3196895.9 7232395.9 6545517.5 0 0 0 0 2220467.4 0 0 6719904.7 10660320.5 0 0 0 4619436.3 0 65284029.9 68087537.2 15186581.2 12128720.1 66307361.5 61996332.2 0 0 0 1079834.8 2069716.3 0 51379 0 0 0 316956.7 1047715.4 16041114.1 0 0 0 0 101089.9 0 0 66223297.7 56789193 1761608.9 79526.4 0 0 0 0 0 2128470.7 0 0 0 0 0 4767916 0 0 0 464751.8 0 70012769.9 65617530.8 13386540.7 8906540.6 331.2673_26.7 - - - - - 331.2673 26.7 4 331.2843_26.3 256958886.6 217385872.2 153469221.7 147264060.2 357968959.1 350108215.9 258009493.7 347344883.8 398830397.2 604140483.8 300865984.7 375516824.5 403906588.7 304931187.4 330787217.9 434820589.1 372190849.1 404464361.1 440209174 599919471.1 823770787.3 468187827.5 278048964.9 386274972.1 476513156.7 170152476.5 154941846.1 475785944.1 455399633.9 298967147.6 523347590.2 341816284.7 424056146.9 621530548.8 313822783.6 356227904.6 510741684.7 490244576.6 303020633.8 442271739.9 270239406.7 421029822.7 510075532.4 479731971.2 459226806.4 330183403.8 529370271.9 271970287.6 166336690.4 170897988.9 217614526.4 187485272.2 122362712 140413943.9 417674120 336213678.3 558780451 568726896.7 293094077.5 419075682.3 356250819.2 475920501.9 341176151 402579890.3 371624705 622254697.4 261707038.1 383671096.1 455452892.6 631907630 446346242.2 512862674.7 324140800.4 513292101 144789863.1 138545763.8 287795550.8 384495437 469579026.4 570763103.5 348704780.5 359763167 405040321.6 370191337.1 349047683.1 231250388.4 389328691.2 332368157 474241391.8 474258443.1 333790988.6 438423991.4 389183164.2 401208290.5 445121572.5 454399801.7 557632947.8 127038510.5 112880389.3 152164621.2 128585037.4 114186888.5 122244962.5 317590004.5 677426247.2 453701724.8 393161855.7 381049257.7 571503314.8 508553268 316138686 381385602.2 375223785.2 377338121.2 588235924.1 315078370.1 393048369 360767495.7 473668417.6 459639555.3 291665484.9 454994707.6 409784850.1 123315613.9 479272609.8 561589775.9 276217954.4 388360807 476930483.4 384856444.4 311471417.1 530361000.9 373581871.1 421047401.7 467950902.9 486228331.9 400832554.8 99605949.1 428733301 460611608.6 346029698.9 471936091.3 278280644 290644141 423475008.8 491357085.6 111301046.5 106876799 205067057.6 174711388.1 83566990.4 114480180.1 412137425.4 308829398.9 336669099.8 352635567 490571262.7 387668238.9 396487965.6 510032987.8 342547701.3 319294386.5 387493236.4 690709048.1 362236523.6 502469592.9 532673770.1 519423673.3 354161252.9 435482661.3 494494063.3 352998802.1 314743585.8 139999682.6 164622472.9 336804025.5 605609326.7 345103944.7 594534371.2 363108346.9 355888403.8 341579857.9 400573791 539985586.8 538035873.1 447323692.3 424956353.9 397782561.7 310678458.7 455191911.1 278761368.2 404573623.2 398546026.6 505846835.8 619957983.2 359574638.2 139410247.2 124486753.7 181859401.1 237313219.1 135041108.5 134007621.9 481886802.4 385717870.6 291899329.1 446773370.3 416302084.1 372042293.8 316546025.2 537682268.6 418411368.9 427811570.4 341321079.5 361524577.2 456802651.7 400969375 576797944.8 439109721.4 492470321.8 391969894 590884513.2 382589835.5 97138987.1 91602240.4 365506474.4 367569444.6 347814722.2 353224709.5 536752932.1 406402763.1 609787070.1 461500877 374614988.3 414079004.3 102611238.5 430507653.9 282054689.6 414455745.1 413530809.1 464255540.9 327321988.5 464653889.8 395032087.2 91915203.2 89781154.8 199857241.2 399447262.8 331.2843_26.3 - - - - - 331.2843 26.3 4 331.916_287.7 2953589.6 1659847.1 2070470.2 2290917.7 1814420.7 2299975.9 2518098.3 2323440.9 1952843.5 853311.1 1697526.4 1504181.5 1415769.3 1645877.5 2203100 1040006.3 2407244 2447380.3 1334506.5 2086888.4 1622518.4 2007185.3 703165.7 1906123.1 2079437.6 2152716.3 1541338.6 1837377.6 1282457.4 2134421 1548243.4 1933850.3 1718791.6 2021378.9 2277695.2 2162321 1925618.9 1376565.6 2198694.5 1775878.7 1593344.5 1664492.7 1527754.5 1917035.8 1302135.6 1080663.1 1619797.3 2106394.8 1827564 2761751.5 1725820.1 1993192.9 1175863.9 1533783.3 1871827.1 1569451.2 2055672.1 1199670.9 1947454.3 2309423.2 2313503.9 1391371.3 2358699.2 1882572.1 2091440.1 2169531.1 678167.4 2681012.2 1984854.6 1343868.9 2136349.9 2150347.6 2027002.1 1503075.9 2206703.9 0 2125779.9 1734656.3 2054341 1039519.3 1736291.2 1868148.5 2046861.7 2039301.2 2324634.2 1361195.6 1704318 2284569.9 2175659.6 2181953 2212909.1 1995415.3 1855716.1 663728.9 1118892.9 2238491.4 1999747.7 1807593.9 1563716.2 1708435.2 1155669.6 2404273.2 2103218.4 2084180.7 2262404.8 2075870.3 1703854.5 1386719.6 1333459.7 1754717.3 2087757.4 2341180 2224055.3 1993461.8 1428483.3 2108827.1 1941340.3 2047375.3 2168764.6 1542341.7 1279811.7 2058049.8 2302440.7 1838022.9 1586951.5 2372553 1886852.2 1511448.8 1036727.4 2304362.1 2672626.3 1639930.8 2083790.6 1898934 902062.9 1514408.2 1642063.5 2028800.3 1076114.9 2392509.1 1930664.2 2247289.9 1839218.2 946929.6 2037390.7 2375913.1 2045125.3 830760.5 0 1463351.4 1322595.3 1767805 2036584.6 1773241.4 1705974.1 2062059.3 2550285 1327898.2 2284050.4 2821630.9 1844963.3 1886748.3 2513318.6 1688390.8 2009555.1 1569912.5 2425825.3 2250693.2 1777914.6 2029145 1426072.8 990413.4 1641503 2473055.6 2011158.9 1979905 1486810.1 2040485 1735910.4 808684.6 1840931.5 2168568.4 2070027.7 2503018.2 1539822.2 1700265.9 1753049.2 2385976.3 1430543.8 1559232.8 1721780.4 2502511.6 1062126 1221799.9 1465161.6 1830438.8 2305674.9 1286986 1580042.8 1469967 1305737.7 1797715.2 1424233.3 1699443.7 1378713 1910923.8 2161405.2 1811953.4 2175112 1332460.5 1526835.2 1953849.7 2784843.4 2172948.5 1461907.6 1990155.5 1771303.3 1658569.1 1707228.2 552684.8 2027850.2 2445750.1 2232628 1877774 1377406.7 1070915.3 1866561.3 2473819.9 2047881 2482943.7 1270445.5 1471894.5 1910434.1 1901844.1 1155200.5 1716600.4 2010018.8 2297951 1731251 1839181.3 2201852.1 1845153.6 2280790.8 2224211.2 1876532.7 1562412.7 2412342.7 331.916_287.7 - - - - - 331.916 287.7 4 331.9198_72.2 0 0 792025.4 552614.1 500583.4 0 237486 1368126.8 168760.1 225494.5 1142361.9 419879.7 520805.8 0 182144.8 199334.8 401753.1 1115964.9 790983.8 721494.6 0 0 141100.3 1381361 213875 527447.9 538306.9 980317.2 99414.6 1038614.1 602799.8 563443.7 1203555.3 328248.4 359946.6 1000511.5 1122744.2 0 89342.4 565500.9 0 0 0 0 128119.7 207371.7 162300.9 0 491182 669938.5 0 0 0 3001162.7 622873.7 419533.1 0 0 481455.2 537994.3 498946.6 750534.5 445461.1 686162.8 514415.1 429956.4 324878.5 552846.8 621306.7 580980.2 827296 405990.2 0 0 444334.9 0 469951.3 0 542670.7 640560.5 681100.9 745103.4 460215 430262.9 433806.2 0 586214.1 706411.8 393220.6 505782.1 372490.8 718928.8 433065.7 365722.2 621254.4 356498.7 425785.5 567711.6 447913.3 655063.4 593007.9 682781 602173.4 556895.6 304187.8 684745.9 562545.7 452497.1 468325.7 537641.3 417272.1 526650.1 300848.6 239355.2 1197321.5 0 878875.7 1457604.2 523092.8 342882.2 187753.5 1572978.7 383676.5 535111.9 424030.8 1121181.5 0 330776.1 1229771.2 239561.5 192404 1102792.9 273014.8 653300.4 0 1076337.1 487225.1 0 92835.5 191358.5 343508.8 0 192159 120882.6 423604.7 749302.4 391416.8 612066.8 0 374087.3 459689.2 224181.8 444208.7 711664.8 293405.7 303921.7 0 534591.2 645753.4 211186.6 256943.4 246842.4 1034910.1 202356.8 954322.4 1365958.7 0 0 405398.6 0 251769.8 189849.1 440741.9 1998791.6 715583.2 694269.7 1322072.4 531646.3 436953.3 382451.1 694448.3 233962.2 0 235789.8 562270.5 286148.9 361098.9 651404.4 611258.3 218956.6 311634.7 548111.8 461874.5 842015.5 416919.8 396404.8 845784.5 936980.9 907584.3 360425.7 641823.8 581348.5 518020.6 634235.3 698997.2 614900.5 358365.9 287258.9 204414 1719583.8 465477.5 644847.3 279610.9 98703.3 813388.2 620633.9 102059.9 586871.1 148274.6 504365.5 440766.1 512424.9 534258.9 434716.6 667015.2 476844.1 1089982.9 1278378 0 711411 399513.6 488102.8 0 0 0 81895.4 206062.4 841325 1817770.2 0 0 0 287571.9 613026.1 501518.7 750787.5 571697.9 331.9198_72.2 - - - - - 331.9198 72.2 4 332.0055_103.3 461698.6 2702628.3 762494.2 475756.2 717161.7 628813.4 566404.4 1169295.8 890195.2 755427 1198253.5 601055.9 683352.5 1068159.3 467584.3 589895.3 680991.8 805291.9 840674.7 799914.2 558141.5 638975.3 939006.4 593694.7 907270.3 1152960.8 877448.5 1210004 1163920.3 930348.6 952269 885567 605481.7 559509.4 830464.3 474919.6 695314 719724 759468.4 845111.2 1169908.3 677808.5 638869.4 841332.6 531688.6 438398.8 896220.6 669359 480047 964582 660672.8 333456.5 0 0 478795.9 899027.2 1180523.8 420430.5 682787.5 455268 751995.8 613911.8 575482.8 1430781.7 1701165 901419.6 787369.1 631499 877344.1 588398.7 525883.3 525406.9 1153953.4 967247.8 1835629.8 1104438.8 1376454.8 859726.6 847812.4 631434.9 699032.2 687573.9 948782.1 619350 540945.5 623246.1 938309.2 969269.6 432708.4 842426.1 905790.7 860947.4 884681.3 383801.1 582277.8 1149060.5 358393.8 811469.7 1272687.2 457944.3 708533.2 628953.3 1117962.3 1122942.7 803469 957292.9 849711.9 969356.2 833238.9 418221.4 803940.2 582076.2 701270.7 307397.6 463975.2 979461.9 332874.7 1239867 676195 1376954.3 433246.5 520743.3 202690.8 1025169.5 1017757.6 500602.6 583496 1256423.6 412745.8 605314.7 1034938.7 861031.1 888580.5 1181081.2 696889.1 1346819.1 1159788.4 1265495.7 255752.5 1210289.2 1006418.4 508661.7 740735.9 748316.3 1185650 690573.8 580606.2 387226.4 0 805784.6 306081.4 225449.7 1073913.8 506503 1237512.7 953893.6 52325.4 624251.2 927436.3 643566.6 798849.4 1177277.9 1181941.7 777826.1 1218655 673167.7 268363.8 998427.1 708387.6 197352.5 774388.9 1204743.5 1153053.3 998516.4 1152898.6 796996.8 661575.6 696957.7 963562.9 575466.8 814022.8 607043.4 1434934.4 848566.2 1393761 905251.8 663780 1025900.5 1125144.5 608990.1 897279.9 426180 497281.4 1087113 1015142.3 964937.3 238063.9 784467.3 548958.9 685107.5 663408.5 1465130.8 602532.2 715480.2 1108074.5 494785.8 847564.1 475983.1 1022461 709760 825920.8 859539.4 1020571 690940.6 476265.5 1554778.5 761313.8 817221.6 1283834.4 796065.9 957144.9 601047.9 1898426.5 1140997 980146.4 966663 1084996.2 652379 324536 726698.5 795908.1 540105.2 244659.8 1066554.6 280194.6 824353.7 652339.6 647775.7 1063413.7 950988.4 1041016.7 833587.1 293117.3 696272.5 381486.6 1181999.9 827127.5 332.0055_103.3 C10979 Chlozolinate;Dichlozolinate M+H Unique NA 332.0055 103.3 3 332.0056_227 616117.6 900788.9 718043.2 1154279.4 983415.8 845822.9 835401.3 1453380.3 1370950.6 1339326.2 1092052.7 771253.9 705672.8 1153676.5 1310332.5 809048.9 1078034.9 1576370.1 1200127.6 965212.5 1020436.3 761309 280577.1 807490.5 1405138.8 719211.3 1128493.7 563361 837479.6 1117699.7 646925.5 546285.1 1300168.4 1184080.9 1327061.1 945383.3 2382031.8 1028922.7 1408063.3 978665.4 884391.7 1228984.1 1566791 1084511.3 1000095 697672.3 1476953.1 1519552.3 1283402.1 1783510.2 1003495.1 1667021.8 0 0 1129113.5 810781.6 719964.4 596201.5 205260.8 1124540.9 1096253.8 978104 1523357.4 1023737.8 1408067 895668.2 719299.7 1384469.4 1330351.1 1530484.4 1421649.1 728150.8 1060284.7 480081.8 1115188.8 1077159.2 1110880.1 1348328.1 1241345.5 1119782.5 1520941.7 626455.8 1721571.2 835759.2 1057172.1 1075460 1297703.5 825420.6 990958.1 976042.6 906742.9 381641.9 695697 1142066.5 819231.7 572342.5 1635270 1467772.5 1707741.4 1570287.7 1554238 968785.2 1937287.9 1694267.9 1157480.2 729970.8 1215923.9 1052498.7 1228007.2 627349.8 1201764.5 536118.5 1003557.4 759947.8 878087.9 787546.7 781933.6 1159703.8 1453320.1 1251318.4 614121.8 1388248.9 1369379.1 1123768.8 625173.4 1023488.4 702440.2 606971.5 1419127.5 676984.4 1437525.5 1278582.8 665692.2 1455106.3 976339.9 671939.1 1155494.1 1568239.4 1449169.4 824158.9 1901989.7 886028.9 908351.5 1121094.4 684382.1 752836.6 969073 1125007.9 0 1465418.8 665639.1 1824302 779861.2 736424.3 1438230.3 842759.6 1191086.1 510425 1170425 850022.6 1487850.3 737904.6 989081.9 625451.1 840095.3 967509.7 878913.6 1402599.5 825534.2 875455.5 988188.7 892588.5 657523.2 1424412.3 1087445.6 1435948.2 1298192.9 1146081.2 1659655.3 1564634.4 1368470.2 2012551.3 1599245.4 1113635.8 763017.4 894436.2 618257 1219845 630417.3 1381215.8 1227495.9 1114033 854603.8 732901.3 1093334.5 1612418.7 1535696.8 403466.1 910423.7 1353170.3 1804752 1236058 788853.4 1008832.6 911325.4 898793.2 1094391.2 1041008.1 327640.6 695836 1719479.2 1062492.6 979740.6 1155033.2 1331495.4 625542.2 1195782.3 1168915 1285398.4 833001.7 1403961.2 2159005.9 1150066.2 1453713.2 1684285.4 1043519.8 1357591.9 1280854.9 904598.6 797247 516595.6 1502751.4 1214179 1494895.9 1250858.1 424256.7 1056183 1432219 1138702.8 867794.6 454919.6 658296.6 1116619.6 1475114.5 1006029.4 870648.4 1098853.6 332.0056_227 C10979 Chlozolinate;Dichlozolinate M+H Unique NA 332.0056 227 3 332.0341_116.9 0 6768222.1 3507876 7204738 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4937246.1 0 0 1785213.8 0 0 0 5087651.8 5809911.5 0 3394807.4 0 0 0 0 0 5401450.1 0 0 0 0 0 0 0 0 0 0 0 0 0 6417747.7 4094614.6 6201815.7 9085058.9 2813281.7 0 0 0 0 0 4106223.6 0 7641770.6 4771929 6044511.8 0 3394912.1 0 3393885.8 0 0 0 0 0 0 0 6936369.5 5129483.4 0 0 3094903.2 0 7412606.5 0 0 0 2519007.4 0 0 0 0 0 8008810.1 5571025.9 0 6515259.4 3621282.3 0 0 3184380.9 4772774.5 4688841.9 4766071.3 5217363.8 5654528.4 0 2695631.8 0 0 0 4146494.6 7758950.8 0 2634464.7 2453218.5 0 4865648.5 0 0 2441239.4 0 0 3062296 2234441.2 0 4165265.8 0 4414022.5 1308439 4960806.8 5504841.8 5408160.6 0 9737534.7 5057515.7 4055585.5 7920251.5 1475295.7 0 0 0 8822019 0 2264312.1 0 0 2217332.2 2315553.1 10782988.6 11104443.3 7445553.6 6954930.1 4422941.3 1496550 0 0 0 0 0 0 0 0 0 4816618.5 0 0 7525783.3 0 0 0 0 0 0 0 0 5831124 2127762.6 0 0 0 0 0 0 0 0 0 2003847.4 0 2216607.6 0 0 0 0 0 0 0 2650527.1 0 9195128.8 10005561.7 4040344.4 7082811.9 5394827.7 7471548.8 0 0 0 0 0 0 0 0 3754168.4 1233330.9 616791.4 0 0 0 0 0 0 0 0 0 6065037.9 6269112.9 0 0 3110018.3 0 0 3787224.8 0 6102262 7117587.2 0 0 0 0 0 0 0 965770.4 3619733.7 0 3427760.5 3975583.1 4203023.3 1158984.1 332.0341_116.9 C06823;C19226;C19851;C20742 Amiodarone;33-Dichloro-44-diaminodiphenyl ether;ADP-ribose 12-phosphate;ADP-ribose 12-cyclic phosphate;2-Phospho-cyclic ADP-ribose;cADPRP M+H+NH4;M+ACN+Na;M+ACN+2H;M+ACN+2H Multiple InChIKey=IYIKLHRQXLHMJQ-UHFFFAOYSA-N;NA;NA;NA 332.0341 116.9 4;4;4;4 332.0573_69.5 975049.1 0 1193280.3 0 731372.8 649669.8 750908.2 950418.8 628232 1226768 830295.8 506354.6 562075.9 1070156.2 1128158.3 306667.4 750924.5 803341.2 736490.1 1443265.9 723542.4 1245555.8 449463.2 1300539.5 667274 437822.2 0 184328.5 1663773.6 709926.5 619220.5 1164009.1 2698549.9 1030870.7 274226.3 642485.4 669704.2 1774066.1 910015.7 752450.2 1396170.8 819710.9 903393.1 618213.4 965335 977931.1 839232 981947.7 391905.4 443487.2 793612.5 0 0 0 1100808.6 856750.5 1253786.1 1225279.9 1237746.7 1185939.6 1691459.2 1775290.1 806476.3 580730.9 828637.8 699028.9 535292 1016851.5 421815.9 732244.2 1389244.6 321943.9 883085.4 664089.2 721770.1 0 102681.1 1702244.8 1057030.4 976175.4 568987 750453.7 672951.8 0 843035.6 508607.7 289216.2 1396443.5 1075919.9 752032.8 588479.1 1293335.4 411214.7 892950.4 1110580.7 1272862.2 318627 620364.3 687301.3 727420.7 0 0 829206.3 130669.7 692436 1086647.2 794157.1 712539.5 545521.4 1172748 1108896.5 593407.6 1257718.2 1194702.1 1061342.6 999418.7 476988.4 966614.7 587016.4 661568.5 1804092.7 925001.5 1539434.4 0 601691.8 264362.8 0 724265.6 1371377.9 1046403.5 241546.6 962509.7 1211675.1 570447.5 657052.7 281671.8 381872.9 0 779059.1 405596.7 975252.7 1076710 1134795.4 306060.8 1753967.9 951971.2 0 0 0 956768.9 0 0 1491089.9 567368.6 1591061.8 417130.9 445783.8 1085861.8 930490.5 444313.1 1177771.5 790767.1 413839.7 811762.3 514534 469218.6 670714.2 583522.8 685478.7 294043.2 289115.5 1484849.7 977242.4 440491.7 0 1038238.7 864956 474833.8 429934.7 922721 1266324.4 621931.7 848405.8 1317889.9 882154.1 1695279 1422291 1146860.8 665857.8 225678 372955.8 1248193.2 1130855.7 1164123.5 883891.2 836592.8 0 0 0 0 2308158.8 0 904010.5 409543.5 525601.4 1127616 697213 1020412.4 842627.7 838779.1 681195.3 566223.1 958334.2 778613.8 713571.5 990463.3 1024227.6 934264.2 768863.4 532786.8 899955.1 727008.9 0 0 874738.4 511003.3 532951.4 784069.5 786700.6 832102.5 1511534.4 1007333.4 947238.8 616706.9 0 804978.6 567437.8 564746.2 0 544295.5 1107126.1 480273 717930.5 1003312.8 639306 619760.8 2796380.1 332.0573_69.5 C03347;C19009 35-Dichloro-L-tyrosine;Oxydisulfoton M+2ACN+H;M+ACN+H Multiple NA;NA 332.0573 69.5 4;4 332.0801_71.2 0 0 0 0 0 1699544.3 0 0 0 0 0 341416.6 0 0 241548 0 3324468.6 1873794.2 2068860 241092.7 1358682.1 0 1269147.4 0 0 0 0 0 1633519.1 1549563.9 0 2208394.7 0 913319.7 2208279.9 0 0 262484.5 1861761.3 0 0 0 630648.7 0 0 0 0 0 0 0 0 0 0 0 0 1702842 919068.5 587744.7 0 0 695262.5 0 0 0 0 2514059.9 0 0 1964608.4 1760091.9 0 0 0 2167549.4 0 0 0 788800.6 0 0 0 0 871152.8 0 0 0 1387179.3 0 0 0 761923.2 0 0 806902.1 0 0 0 0 0 248239 0 0 0 0 147289.6 0 0 0 0 1751970.7 164923.9 0 2455802.9 384052.3 0 0 0 0 0 291219.4 0 0 564657.8 0 6093894.9 0 1172736.4 1172094.6 0 0 0 0 599086.4 0 0 0 0 0 306269.8 0 0 0 0 0 0 49060 0 0 0 0 0 0 0 0 0 0 207380.9 0 0 0 0 543142.9 0 0 0 0 51138.5 611069.1 501918.3 175041.3 0 0 0 0 0 0 0 0 1567641 2017363 1138233.9 0 218638.3 0 0 0 0 885650.4 0 0 0 0 0 0 2896728.7 0 0 0 0 0 0 0 931827 0 451827.1 0 0 0 515399.4 0 0 370273.7 0 780300.4 0 835730.5 852089.1 1268359.8 650666.1 667149.1 975715.8 0 0 0 527566.7 736634.1 0 542786.6 655515.2 664452.3 880712.6 0 692757.7 0 11630859.6 0 0 864015.6 0 819997.2 0 835538.8 0 0 0 0 0 332.0801_71.2 C06921;C07752;C08109;C09238 Clorazepate;Clorazepic acid;Alendronic acid;Alendronate;(4-Amino-1-hydroxybutylidene)bisphosphonic acid;Loracarbef monohydrate;Rutaecarpine;Rutecarpine M+NH4;M+2ACN+H;M+H-2H2O;M+2Na-H Multiple InChIKey=XDDJGVMJFWAHJX-UHFFFAOYSA-N;InChIKey=OGSPWJRAVKPPFI-UHFFFAOYSA-N;InChIKey=JAPHQRWPEGVNBT-UTUOFQBUSA-N;InChIKey=ACVGWSKVRYFWRP-UHFFFAOYSA-N 332.0801 71.2 4;4;4;4 332.0942_80.3 2264022.6 3432548.6 1296385.8 1818398.5 2134464.9 3348761 4462376 3399819.9 4136857.4 1695643.4 5042961.7 3566547.7 3524457.7 2624542.3 4855530.7 3772549.5 2363092.1 4111562.3 3475254.4 3622193.7 3170059.6 3564116.5 3217132 2690642.4 3111287.7 2421907.4 1871632.7 4298682.6 3340786.5 4124754.9 3621808.8 2927567.3 1903242.9 2531463.3 3442309.3 2619383.1 2761770 3145615.4 3657736.3 3429530.7 2697257.8 3602373.3 4051997.1 2785097.8 2653596.4 3810370.8 3508449.1 2432521.5 1800270.8 2195218 3551248.5 2817301 1613503.1 2033794 3092044.4 3779078 2711418.5 2992058.5 3305920.3 3648935.6 3609850.2 3715532.6 4415117.5 2725571.6 4504335.5 3568854.8 3094078.2 2375433.8 3117903.5 4488481.6 2280197.2 3146411.8 3022041.4 3743268.8 1802787.2 1172421.9 4190305.2 4321716.7 4490767.6 4116164.6 4294680.5 5157151.7 5708526.9 2726533.9 3104765.8 3647986 2750222.9 3166168.1 4087026.9 1702091.3 3877474.7 2463924.7 3063956.4 2634723.5 2309302.7 2839130.5 3307701.4 2946007.8 2195900 3375770.3 4518350 2348639.6 2981238.2 4642723.9 4495514.7 3751892.4 4383221.4 4221241.5 3720133 4708035.2 5354684.7 4282447.4 4549426.1 4390664.3 3912807.1 3198448.9 2783632.6 1985769.2 3110537.2 3022252.6 2079230.2 2498995.3 2728245.5 2143576.9 3003381.5 3234981.1 3983116 2976766.2 2464665.1 3433622.8 2329850.8 3438769.2 3112178.9 3681345.5 2571656.3 3062287.9 2324675 0 2820929.8 2317371.5 2635320.2 2533675.5 2118434.4 1968523.1 2191614.4 4441253.3 3204286.6 2998591.5 5286830 4413491.6 1766673.5 673880.1 3166665.1 2717999.8 3596500.1 2874678 3384596 2431498.5 2710065.8 3679154.1 3724409.4 3556046.1 2303915.5 2838333.6 3182360.9 4685648.5 2621908.8 3244800.7 3512193.9 2747437.8 2401189.7 3312912.2 3082172.6 2817578.4 730288.7 2643012.8 3805056.4 6199329.5 3956610.1 5108987.5 4023312.5 3642010.8 2877317.5 3112580.2 3798387.7 2947502.6 2673549.7 2775757.1 2938305.3 2792801.8 3051500.4 2821215.8 2047356.8 3532142.8 3536232 3224585.6 2708281.2 3412452.6 4276232.8 3354346.4 2163852.8 2362257 4071431 3230264.9 3123928.7 4453746.9 5335027.9 4633139.4 4491037.1 2152521.5 4131136.3 4620339.9 4306281.7 5024400.9 4012601.8 3928353.9 3681363.5 3967341.1 2082189.3 3390821.4 3343476.4 4556627.9 2408570 2688183.3 4576434.4 4260244.6 4105811.7 2922419.3 3029328.3 3987086.9 2464715.1 3405055.3 2844181.6 2486362.5 1194937.3 2458490.1 2654727.2 3274772.6 1863781.5 2810582.2 2765638 3140569.8 2696460.6 2047281.1 1978478.6 2719447.8 3134921.2 332.0942_80.3 C05247;C06883;C07498;C07590;C09364;C09372;C11185;C14871 10-Hydroxydihydrosanguinarine;Cefoperazone;Malaoxon;Rofecoxib;Bicuculline;Capnoidine;(-)-Adlumidine;Nuarimol;S-(Formylmethyl)glutathione M+H-H2O;M+H+NH4;M+NH4;M+NH4;M+H-2H2O;M+H-2H2O;M+NH4;M+H-H2O Multiple NA;InChIKey=GCFBRXLSHGKWDP-WTKTZPJXSA-N;NA;NA;NA;NA;NA;InChIKey=VKLQBAQSSOPXGF-YZYOREDDNA-N 332.0942 80.3 4;4;4;4;4;4;4;4 332.1485_82 0 0 0 0 0 0 0 0 0 1461434.3 2292758.1 0 1398013.9 1492224.3 582668.5 234160.5 1562654.7 1457071.5 185453.6 259044 0 0 2197411.4 2789320.7 0 0 0 0 0 0 3971796.9 1919312.2 2655272.2 301731.2 0 1443521.8 2031882.6 3062124.9 2109733.7 282150.1 0 3882067.5 3667161.3 2762883.3 981693.1 241719.2 719568.6 0 0 0 4552365.5 3290440.1 0 0 0 0 809246.3 75582.6 381918.9 1601091.8 280697.2 0 2866607 3192723.2 3367966 3139892.9 3987433.1 0 2162557.8 0 1622560.3 0 0 2113896.8 0 0 2396031.6 856051.2 2878467.1 2604928.9 0 3894130.6 0 359018.8 1012413.2 4037197.7 2331332.3 1905665.3 0 2060503.3 2051446.9 1110618.6 0 0 0 0 0 0 0 32965.9 0 0 0 0 0 0 3982119.1 1644950.1 1619763.1 5499841.5 375357.2 0 171732.7 3197122.6 4424603 2141551.2 1837059.5 1329366.7 0 2030722.5 3419440 0 0 0 0 0 576714.4 0 1965535.3 2712908.3 0 2657234 0 2367279.1 0 0 418744.8 542889.4 1781830.7 938652 1940654.8 0 1393869.4 193214.8 3896636.8 704798.1 0 0 0 2801615.6 0 0 448598.4 166198.1 266444.1 948988.7 1134190 830998.5 126576 3259605.5 1655864.7 3347456.5 0 1813401.2 2410635.9 0 702381.4 377129.2 1717939.1 1492690 2128271.2 2451263.2 2812830 0 0 1819206 1750175.7 4779283.8 4968236.9 1283351.8 0 0 0 911588.8 0 1497420.3 0 0 5282973.1 2485291.4 0 0 1786156.8 616246.4 1509163 2040722.7 0 334583.1 0 0 0 0 0 3618229.3 4343111.9 0 0 4335583 4543506 1566994.3 0 476411.1 0 3506397.9 0 0 2401199.2 0 0 1053275.8 3238104.6 0 0 0 0 0 950008.7 3277986 2448455.8 0 2394022.1 401648.4 0 716294.6 417921.1 1266306.2 1411517.9 0 0 1805223.9 201468.7 0 0 0 0 0 0 332.1485_82 C08517;C08536;C12179;C12237 Ambelline;(3alpha11S)-12-Didehydro-37-dimethoxycrinan-11-ol;Pretazettine;Tazettine;Sekisanin;2-O-Acetylpseudolycorine M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA 332.1485 82 3;3;3;3 332.1754_82.6 0 396398 0 0 0 814723.2 0 0 1258767.4 0 0 0 0 570190.3 1635063.6 0 0 545291 2459775.3 0 0 0 0 0 0 0 870127.9 3311537.4 1849624.9 959862.8 0 1079481 0 0 3509306.1 0 0 0 0 0 0 0 0 0 0 734994.8 0 0 0 0 951273.4 1053226.1 0 0 869106 422685.8 2365604 423294 2260804.7 777655.3 1313182.8 1928367.7 1079392.4 671581.5 1127970.3 864374.4 2188671.8 0 858876 2862696.5 0 1121752 0 1063965 0 0 477940.1 1997010.5 1536432.7 1615562.6 0 998270.4 2360771.6 3817494.7 911940.6 834405.1 225925.3 6351197.8 425873.5 0 334378.7 0 4741965.4 0 0 0 446665.5 0 0 584685 1415306.4 0 364182.8 356854.2 827924.9 202821.2 719614.3 1195752.3 945470.2 3895196.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350634.7 0 2187620.2 0 0 0 2917579.7 1643600.8 0 0 0 0 0 0 0 0 0 0 0 0 0 1728391.3 0 0 0 565769.9 0 0 0 0 0 0 0 0 0 0 0 1398013 0 0 0 0 0 1475241.5 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 5546223.6 0 1998633 931981.1 3212685.5 0 0 2064676.3 3772703.5 0 1822692 0 2117260.5 1157713 0 590636.2 0 0 0 0 0 0 1548826.1 0 0 0 0 0 0 0 1046140 0 0 0 0 0 0 0 0 0 0 0 0 332.1754_82.6 C06091;C10734;C10735;C18427;C18770;C18792;C19266;C20513 Aconitine;Pteleatine;Ribalinium;Daimuron;Triazamate;Methyldymron;44-Bis(dimethylamino)benzophenone;Michlers ketone;6-Hydroxytryprostatin B;Desmethyltryprostatin A M+H+NH4;M+ACN+H;M+ACN+H;M+ACN+Na;M+NH4;M+ACN+Na;M+ACN+Na;M+H-2H2O Multiple NA;NA;InChIKey=RUZDYQSFFIVRRP-UHFFFAOYNA-O;NA;NA;NA;NA;NA 332.1754 82.6 4;4;4;4;4;4;4;4 332.1935_17.6 0 0 123175270.3 117409234.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126722207.7 122001111.9 0 0 123582.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 125122292.9 120784072.2 0 0 128444966.9 130960797 0 436040.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134145350.6 130419334.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135114418.6 126953576.4 0 1564310.1 143538223.8 144828378 1870478.8 1350723.1 0 1417116.5 1080786.6 0 0 0 0 0 0 0 0 0 1054115.2 0 0 0 0 0 95308734.1 1674147.9 1194869 1214813 0 0 0 1307700.1 0 0 0 0 0 0 0 1044862.8 1147376.4 0 0 1103182.1 0 0 0 140866159.1 136335318.9 1772794.7 4453722.9 132794473.1 166710911 4596457 4356063.7 4213383.2 4072227.5 0 3933877.2 3996716.8 4153928 0 0 3977357.5 0 7186289.6 0 3886350.2 3852374.1 0 3887535.5 0 4005466.8 0 137392238.8 162061301.1 4691982.5 4195651.6 4144189.2 4057726.2 0 0 4458315.3 0 0 0 3927662.9 0 0 0 0 0 0 3880947.6 0 0 0 108060209.5 132628610.2 4301157.2 6903590.6 162533014 156893523.1 7601548.1 7199409.5 7059467.1 6938678.2 6882076.7 6933700.6 6938057.4 6748835.6 0 7118828.8 6797507.8 0 0 6902484.8 6741588.6 6845501.9 9345554.9 6786708.2 0 0 165182781.6 161231174.6 7440545 7142825.4 6931120.5 0 0 0 6860127.7 0 0 6798914.8 6942912.6 0 6788229.9 0 0 7032963.4 6765431.1 0 6722436.2 154308592.9 154687097.8 7478260.1 7018692.1 332.1935_17.6 C09069;C14162;C14529;C20632 Carnosol;Gibberellin A15;Dicyclohexyl phthalate;Methyl gibberellin A9 M_[+2];M_[+2];M_[+2];M_[+2] Multiple InChIKey=XUSYGBPHQBWGAD-PJSUUKDQSA-N;NA;NA;NA 332.1935 17.6 2;2;2;2 332.2124_82.8 1271353.6 1500494.7 0 0 0 920236.3 0 1015751.6 641653 0 1163094 568480.4 958012.3 1714346 1010651.6 838301.5 194310.7 0 1799565.8 925210 0 0 428901.4 959765.5 306744 0 0 736105.3 1018138.5 828983 316913.8 1664286.6 960367.8 0 1428652.9 1003600.1 733744.8 134437.8 659801.7 336365.3 582873.2 739107.5 1657071.2 1164120.2 497561.5 1330992.3 149716.5 1181847.3 0 0 869371.4 0 0 0 1235696.3 911963.4 1041642.9 266573.9 771744.1 1339601.2 210334.3 701195.9 1199031.5 235583.8 2620665.4 656493.5 1800242.4 972910.7 568532.1 726125.9 927621.3 1189848.9 1696390.8 340009.6 0 0 944831.5 1027340.8 590901.3 1301259.5 1192729.2 868012.8 985129.4 943417.3 527685.5 970952.9 421443.9 1605047.9 1185317.3 955838.4 409906.5 875998.3 168222.5 190345.8 871414.3 553677.4 322564.4 0 0 1266018.3 257258 0 0 297709.4 326658 0 1609766.4 981241.7 1089224.6 778978.2 645759.2 0 495508.5 743845.4 1152391.3 898743.8 955641.8 1106769.7 245271.1 1032821 1072443.5 802122 1310530 0 241674.2 1351402.9 499815 974032.7 791739.5 802233.4 616607.3 1169513.4 1637203.8 309336.2 777828.8 462879.8 230801.7 1560188.2 532523 507052 799630.4 845457 1254031.9 935874.1 1023645.7 718514.6 2830978.1 0 1217858.9 1572438.1 0 0 1127375 1463937.3 251564.5 379927.7 478824.4 807689.7 1275303.6 1404165 1556176.7 1266265.6 1115231.4 293244.2 673720.9 393267.4 1657097 754642.6 421213.9 1387076.7 405708 1277960.3 662628.6 0 257768.3 318926.4 757650.1 897879.5 1015641.7 1555029.8 847537 305709.7 803511.1 404232.6 1110893.5 1157209.1 213130.3 380636.9 1675386.9 610241 1012943.8 2056258.3 403124.3 1411843.9 579965.9 359749.7 0 1362302.7 0 1622254.6 0 0 1223994.2 412720.1 761721.7 0 669686.8 2844133 866587.5 785742.8 958242.3 521111.1 315176.5 1279447.6 583883.5 1015843.4 968768.9 811030.1 519907.1 369666.8 382733.5 1442426.4 0 0 1084255.3 1510379.1 1427196.5 371028.8 274416.5 766077.3 1516403.3 849868.8 675887 206492.3 295010.8 723926.9 1144917.8 841734.1 580324.4 903181.6 820632.4 1585045.6 941990.6 874099.1 0 719982.9 760626.6 332.2124_82.8 C07425;C07774;C08893;C08916;C15751;C15754;C16991;C17567 Pergolide;Azatadine;Convallasaponin A;Tokoronin;Spicamycin;Septacidin;Magnocurarine;Lotusine;(-)-Lotusine;D-(-)-Lotusine M+NH4;M+ACN+H;M+2ACN+2H;M+2ACN+2H;M+ACN+2H;M+ACN+2H;M+NH4;M+NH4 Multiple InChIKey=YEHCICAEULNIGD-MZMPZRCHSA-N;InChIKey=SEBMTIQKRHYNIT-UHFFFAOYSA-N;NA;NA;NA;NA;NA;InChIKey=ZKTMLINFIQCERN-UHFFFAOYNA-O 332.2124 82.8 4;4;4;4;4;4;4;4 332.2288_75.9 0 0 0 0 0 0 0 149878.2 0 0 0 158807.8 0 0 0 0 1862295.2 0 0 0 1360001.4 0 0 0 2189529.9 0 0 0 0 0 1923905.1 223302 0 739648.6 0 0 0 1892752 0 0 0 86088.8 0 0 0 0 133726.6 0 0 0 1226814.8 483579.3 0 0 492669.1 1427264.1 0 986569.9 0 0 1504776.9 0 0 329141 1644510 0 854903.1 0 0 0 0 0 563080.2 0 0 0 0 704695.6 530053.1 376731.2 39189.6 552946.4 789960 305343.8 177076 521790.2 0 0 0 0 0 0 0 0 565979.3 407841.3 1673750.2 0 0 3189105.4 942162.4 0 0 750726.5 88129.9 0 0 2012873.6 0 1134943.8 0 0 0 423176.6 390797.1 0 520024.6 1326450.4 2077743.5 66416.4 0 2447316 153401.8 0 0 743145.7 1045163.4 218335.3 0 543879.6 0 0 0 0 0 0 0 0 107898.4 0 0 0 0 0 0 1937018.1 0 0 916232.3 0 4398142.3 0 0 0 0 1242948.7 0 0 0 0 594444.5 0 0 0 0 0 0 800299.9 0 0 0 0 579208.8 0 0 0 1176636.8 0 366929.8 841144.1 0 0 627231.9 0 0 530667.6 738792.6 0 0 1794059.6 0 620207.9 596038.3 0 912919.9 650760.1 0 0 395860.1 0 0 0 0 0 0 0 0 0 0 2044191.7 178289.4 1117616.9 0 357201.1 1299505.5 0 0 0 0 0 0 0 0 0 0 0 2510632.5 1027773.7 0 302624.5 0 106174.7 0 0 0 0 0 0 1859875.4 0 0 171661.3 0 0 0 845199.4 0 332.2288_75.9 C10608;C18723 Palustrine;Dodine;Dodecylguanidine acetate M+Na;M+2Na-H Multiple NA;NA 332.2288 75.9 4;4 332.2431_36.9 24661760.5 12027989.4 16753686.2 14252361.4 25241203.4 41606955.9 23865378.7 24432788.3 41589980.7 88522543 35175465.2 31201555.3 24364595.4 15853519.8 25155398.2 20638716 19649702.4 33990364 56216973.8 27233305.6 47960855.2 95574878.2 19842547.6 26528998.8 33553378.9 13812346.6 14164898.2 40954824.6 113938627.5 33881209.2 28754674.1 22303497.7 31765166.1 26188908.1 26444264.3 23974559.5 38477757.9 47226612.6 24364812.1 33572214.1 21316878.9 46988132.2 48723605.3 25337873.8 64477059.4 37235693.9 28142651.7 18528157.2 13833692.4 13591009.3 10112612 4176862.5 8709097.5 9405863 71649553.6 15003405.3 29974980.5 46189231.4 10961210.6 35121756 35862845.4 42327930 14508565 50378375.9 32396955 56730853.2 19707322 25779620.7 15120290.9 40889927.7 36782562.1 64053653.6 71823339.3 60458305.3 20741371.5 15146959.2 33064339.7 52106454.8 29068492.3 33459195.4 54590463.6 23693945.5 34683790.9 18877726.8 24587975.5 21556997.3 38361027.4 17802175.5 73347616.5 39695663 4753812.8 28369265.6 5012434.7 35360507.3 21810617.6 30037134.9 65404475.7 7624937.3 15963565.4 5201715.3 3580037.8 13060253.3 7625862.1 18993976.8 37081156 27833130.4 29162582.8 55118692.9 33470045.9 49151531 47441440.8 24163425.9 60254710.8 23727587.9 30364086.9 71172011.5 48639049.8 20235667.5 67338738.8 46214435.5 23875665.8 47801085.1 17522192.7 6686296.9 33325469.1 39708222.7 23967942.3 16975292.9 17721288 29778309 22089296.7 100105991.3 37151906.7 41289435.8 29493217.3 72559950.9 25078121 9707556.3 33825670 33006533.4 36433134.6 81331141.9 19392441 9803114.1 43162484 39638837.6 21792980.8 22745119.1 6766415.8 10432716.1 17785312.8 9099194.9 39278582.5 24742071.1 26060104.9 8717773.8 24602958 23613198.8 16890619.2 55811530.8 59300752.3 31286976.7 13825655.5 19486584.2 54591500.1 100538011.5 33115841.2 35316324.3 62988621.1 22112680.2 16239996.6 55129777.6 32218031.9 16683930.6 8798545.4 26449365.8 20769883.3 34633699.4 77331502.7 34200772.4 73038952.1 56474405.6 23603052.1 36387878.2 37122465.3 27854025 52640152.4 48786399.2 42242571.4 21272911.9 19095479.8 21185148.8 53757378 45965125.5 62041212 23897841.5 8673751 6465138.5 7944273.4 6451813.1 11675739 3880677.7 48208388.7 34405686 33457272.2 45395288.3 32382217 18026298.6 39130042.3 41239636.6 31529106.3 35279652.9 46508589.9 19810654.8 54037077.2 23148755.9 64656224.9 53732950.5 39047561 53930089.2 37967372.7 45748270.7 3512084.1 3387633.9 31085123 78154315.8 28318178.4 40412419.2 21607364 51792798.6 78389867.7 64138841.9 45003788.2 29575187.4 9690362.2 38685995 14456993.2 44894391.5 52997441.4 33767804.4 2710362.3 25844861.3 25053868.7 3016555.5 3895702.3 1410596.7 23307064 332.2431_36.9 - - - - - 332.2431 36.9 4 332.2515_27.5 2136047 14123992 21648663.2 23963432.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22830888.4 22249190.1 0 0 0 0 0 0 0 0 0 7350861.7 0 0 0 8780624.9 0 0 0 813878.8 1270699.5 0 0 20512061.3 17854182.8 17417208 15181933.2 21761708.4 20212116.9 0 0 0 357692.6 0 0 0 0 0 0 0 4266754.8 0 0 0 0 0 0 0 0 20663763.3 20824561.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19919277 18751542.6 15011636 14748585.2 17436650.7 19429413.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 586231.6 0 2766137.8 0 20011241.7 0 868225.5 0 0 0 0 0 0 0 0 0 0 0 0 971084.6 563614.7 0 0 0 0 0 0 21025761.6 23001494.2 20092528.8 19446009.4 29745276.2 14562217.4 0 0 0 0 0 0 2547568.3 3488444.2 0 0 3218214.3 0 0 0 4330604.9 0 0 0 0 2786481.3 2693768.5 29038592.7 16883130.2 3646223.2 0 0 0 0 0 0 0 0 0 1846264.3 0 0 0 0 0 0 0 0 0 0 22431894.8 14046307.3 17325694.5 20274923.4 21821945.9 17017214 1913860.6 0 759203 0 4132642.4 0 1475531 0 0 0 0 0 0 0 0 4985895.1 0 0 0 0 21693649.7 21936475.4 0 0 6692868.5 0 0 0 0 0 0 0 0 0 907337.2 0 0 0 0 0 1546300.6 20015524.3 22072617.3 19583766.8 5931103.7 332.2515_27.5 C14833;C14835;C14837 91213-TriHOME;9(S)12(S)13(S)-Trihydroxy-10(E)-octadecenoic acid;(10E)-(9S12S13S)-91213-Trihydroxyoctadec-10-enoic acid;91013-TriHOME;91013-Trihydroxyoctadec-11-enoic acid;(11E)-91013-Trihydroxyoctadec-11-enoic acid;910-Dihydroxy-1213-epoxyoctadecanoate;910-Dihydroxy-1213-epoxyoctadecanoic acid M_[+2];M_[+2];M_[+2] Multiple InChIKey=MDIUMSLCYIJBQC-MVFSOIOZSA-N;InChIKey=NTVFQBIHLSPEGQ-SYMVGPSASA-N;NA 332.2515 27.5 2;2;2 332.2619_25 5970530.1 5957409.6 0 10638725.6 6188280.4 7994795 6125014.6 7550621.6 7614128.5 26887313.3 6491852.6 7921370 8299574.2 5673327.3 7547436.5 4556033.7 4754679.2 5872102.4 14465221.5 6954543 9951279 12804035.6 5675743.9 4790244.4 6444505.7 3404755.1 0 12009194.4 12312984.7 5842101.1 5536572.3 7994204.5 5385937 10379037 7081069.8 5983319.5 5600709.1 6677349.1 5118847.3 9947030.5 6644035.1 8429082.6 7650511.9 5782126.9 28917122.5 9438348.1 5316719.9 5577509.3 3174953 4339415.4 6884698.6 5824476.7 645006 10763799.2 8990215.8 12990602.9 7457610.7 8814707.4 14264738.3 10880759.7 7615952.5 9739956.3 11515783.2 8903720.8 8904855.3 11502989.4 3765584.8 6716725.8 14946854.5 14456647.6 9910798.1 1099026.4 10928379.7 10441266.8 495340.5 0 1359071.7 14906689.3 3909015.1 7822326.4 9636604.2 7390582.2 9089083.1 4200029.5 8409316.3 2582446.4 9180892.1 8626366.7 10887906.1 12992666.1 5515959.7 11265486.1 4467450 11492305.4 5013585.8 4816533.2 3093201.8 0 2125220.8 6911977.5 4233982.3 0 0 6765403.6 7572451.4 9651298.5 7953403.3 5169128.8 8012904 13003162.4 6274494 8714032.8 6775139.2 8788466.6 3458541.9 12123625.6 8694910.2 11055987.1 5939953.1 13129621.2 4105810.1 12041403.3 4450018.6 0 13199762.3 11370082.1 12473413.8 3874942.4 2663373 9588886.9 11582292.2 9373413.7 14757519.2 8765740.9 10757048.7 8960201 7104787.3 0 12229852.3 12750114.6 3931487.7 13033040.4 3972485 10632135.9 3193007 13509608.4 7349.9 0 5674721.6 5928024.9 461762.8 3853580.3 3175560.8 3995438.3 6072838 5500170.9 3900449.2 11379255.2 8937453.1 5046702.6 9949373.8 8262290.6 4194226.5 6194839.8 5731776.6 17422989.3 8096837 7856860.8 9806734.7 4159562.5 7912111.9 8319570.1 9138550.5 155567.9 2854.9 9124709.1 3726229 4810723.8 16868361.5 12647226.4 10652821.4 17402320.6 8054729.4 9938034.5 5256383.7 16997503.6 9482571.6 8419394.7 15752716 5002350.5 9065663.5 15286827.7 6194131.9 3575808 8518311.3 13563397.2 1609080.1 349671.9 7296400.4 5430232.9 4917843.5 5706258.6 14100622.7 5730737.7 15416439.1 15840429.1 10491781.4 5180228.2 7860691.4 2355621.4 2576156.5 2654379.8 9546939.1 4891714.2 5139611.8 8356769.2 9505350.3 15463241.6 7070928 15226860.3 7878313.8 10981752.6 7599393.4 501223 2465249.9 10292706.4 6570043.1 4971592.9 6319936.7 16810003.2 14213949.7 15521661.3 9207484.7 5952028.7 0 8021529.2 9001105.1 12056923.5 379972.5 5899647.9 2308368.7 5818848.7 6949495 0 14447299.8 4582124.2 6280449.1 332.2619_25 - - - - - 332.2619 25 4 332.2794_17.6 3134169.2 10577003.4 12081592.9 0 3556587 5533220.1 5337572 5001075.4 3016676.7 16064944.3 0 5680668.7 7259040.5 4435307.7 2051127.3 1264233.7 3059566.1 2901696.6 0 3552097.1 4753269.2 2607106.9 2833479 3495305.5 3326456.1 0 0 0 2907327.6 2803568.7 2462217.9 2437957.4 1729195.8 10178086.5 5417857 1489638.3 417530.1 3711769.1 806995.2 3829838 3732321.2 2160308.4 2539177.6 2762967.4 1387901.3 2443554.6 2956645.6 1760037.2 0 576063.5 11613524 14957880.1 579604 346473.1 2509384.7 1970289.7 8158919.4 0 97965 2316084 2666433.9 5169998.1 2218739.3 4353204.4 2596112 3502154.4 3195669.4 0 3823755.2 0 4415565.8 5595625.3 4263473.5 4509720 287520.3 250254.2 848361.6 5485951 5292344.3 1172023.7 6375880.4 4938406.6 6112448.1 1081696.7 5101601.7 3146601.9 5923223.5 2093420.2 3233222.7 0 0 5557791 0 3618576.7 6819239.5 5593501 4656804.6 0 0 14439035.7 20966856.6 798820.3 799974.9 3051193.6 801560.4 6280478 3810248.5 2335161.2 3942397.3 6894429.4 2471595.4 4748999.6 4854294.9 3071593.9 785359.4 1916388.8 4207898.3 3891860.8 4414836.6 2429972.2 2880764.4 4344337.5 3243827.3 769413.9 4736548.1 811679.6 814630 774868.1 785488.7 3822712.5 1811115.8 6314995.7 780613.2 3028265.4 0 1571723.7 2740559 9017121.5 1915488 770152 3708581.9 2142904.4 3203485.7 784894.9 4009763.1 761746.3 1328439.9 0 11292134.9 15465576.6 120059.3 151836.3 1473617.2 122842.8 1213509.8 1671064.4 2933380 958438.6 4753882.8 2756775.1 5243784 4071530.5 1689651.6 4478277.4 4959343 7843722.2 2098095.4 4907559.9 6161945.5 1936029.8 5764132.9 4197789.9 2953827.5 187535.4 352411.1 151208.9 2178880.5 4383002 1035124.3 2370427.7 5984055.7 0 3749750.4 4007566.6 4552870.3 2543281.7 3506815.5 5246003 0 1204804.4 4307492.8 1308129.7 1635214.8 4686105.1 6338765.4 651649.6 140400.7 141431.4 16617988.2 16655063.3 14412.3 21510 1804569.4 3925127.4 42654.5 2037357.3 2517058.3 3542787.4 79033.6 1254921.4 4435257.7 5261897.7 4545336 5128610.2 3601467.4 3662468.4 4497329.6 793790.2 4846534.5 29922.8 1894467 3470749 2515886.2 0 5962320.5 2532423.3 24860.4 4215346 2947902.2 5291404 4943999.3 5241450.6 5997147.8 1862263.1 1001992.2 5733571.6 3425424.7 7843473.7 51335.7 4302881.4 65762.2 1868379.3 4013751.4 81180.5 0 15160406.1 4739844 332.2794_17.6 C01930 L-Lysinamide 2M+ACN+H Unique NA 332.2794 17.6 4 332.2875_26.4 50909837.6 41988448.7 25207075.1 26330768.2 73056142.9 69305518.6 50883244.1 69471087.7 78684218.8 121809225.9 58896171.2 75330922 81515676 60402485.4 65171059.9 88866727.6 76713641.8 81674468.1 89017194 122982348 164992228.4 98445655.9 56614376.6 76359869.4 96810366.7 29304985.4 27273327 95994459.6 92367656.3 59965607.4 104747371.1 68721190.8 83620532.1 123661955.9 62141086.1 69978312.4 100216964.4 99028438.4 61522248.3 88736013.7 56577755.1 84057370.4 100749849.8 94299292.6 92875344.8 65026662.6 107174559.9 55598654.3 28574543.5 30646084.2 40033786.8 36017627 21459908.7 21476705.6 83359918.9 68023965.8 109936820.1 110992637.1 60152068.1 84336318.3 71752635.8 98725068.3 70306342.1 80283287.1 76366312.1 127914000.2 51380052.7 77285467.3 91850289.1 126636685.5 89170714.7 102907358.6 64259321.6 100427376.5 22219712.3 23466892.8 58515432.9 79222458.4 95982193.5 115736809.1 69759459.5 73135347.3 83900207 73034832 71298481.2 46619238.5 77249951.8 66629662.1 96557045.4 92742920.7 67588119.9 85894553 77957720.1 79847662.8 88059889.9 90551265.9 108947505.3 21053296.7 19558787.2 29526265 24217745.4 18779459.7 19612543.6 61140170.8 137178196.6 89559678.7 77964425.9 74377696.8 114747180.7 101482266.6 64161210.2 77475202.3 74534775.5 77052452.9 119399158.2 63311236.1 77037636.9 70277370.9 93482244 94526832.5 58414486.2 91856606.8 81849816.7 18706940.3 97316430.9 112164060.3 54158289.5 78823643.9 94673032.6 77558620.1 62797028.1 105849127.4 75050963.9 83775962.6 94108622.4 98340765.2 80363333.1 23218849.5 86586863.3 92098091 68817459.2 93128087.2 55517279.7 58713117.1 85324323.6 100734582.9 16581798.6 16637684.9 41514321.3 33373533.5 12651707.2 17738028.9 83610597.6 63688370.1 66787585.3 71970039.1 99563140.8 75845230.5 79995284.5 100167827.5 67935804.3 62710936.3 78182721 137504792 70083279.3 102808103.7 107367071.1 104393107.3 68961503.6 86600050.6 98817318.7 70784847.6 63023050.3 24681523.3 29146683 68290730.8 123126935.2 69632324.8 118834939.8 74149714.2 71061603.7 69554669 81759024.1 109678642.6 105711658 90054119.5 86825109.2 80357634.7 60608648.8 89409767.7 55529037.2 82434375.8 79950892.6 102216899.5 124259394.7 72134408.7 24506575.2 20986200 34482360.1 43317710.4 21351676.4 22091909.2 97135566.5 78648277 56068745.1 92172280.7 83932535.6 73390269.6 64209181.4 106137799.5 83559851.8 87210919.1 67517021.3 73506563.2 91318727 80462510.8 113044995.7 89390839.7 96911738 79701735.5 119508216.1 76438317.1 15009876.1 15197149.6 71662478.2 75483818.3 68553467.2 71590034.7 107813571.7 80868006.6 121459072.4 93770413.5 73754900.3 85291576.3 21770919.2 88656115.1 56627206 82975268.9 79965333.6 92685518.9 65830565.7 93867489.1 78173727.6 15124241.7 15446974 38651317.5 81134036.5 332.2875_26.4 - - - - - 332.2875 26.4 4 332.3163_24 0 0 0 0 0 688120 0 0 0 0 0 0 0 495060.7 626699.7 0 495543.3 0 2597987.2 0 0 0 0 909618 0 0 0 0 0 0 447099.3 0 351406.5 0 897297 360102.9 571451 503967.9 671280.8 689614.8 0 632051.1 593146.5 0 486862.8 627224.1 0 529022.5 0 0 0 475370.3 0 0 0 487592 420918.3 402822.8 546013.3 580084.4 659806.8 480642.5 512381.6 604273.2 463120 601793.9 483946.1 673986.6 637249.5 936303.5 431270.9 491684.3 1553466.8 787488 0 0 0 609392.5 840346.8 644175.2 319045 585528.8 910784.3 496838.5 396567.6 438116.7 505436.5 453028 828084.9 302276.1 610272.2 464021.2 3046133.2 1394408.2 648326.2 625705.1 378646.5 0 0 256269.3 114611.7 0 0 685667.3 0 0 485353.9 653223.1 580483.7 627914.5 0 0 0 444999.2 1433531.6 0 248769.2 326960.5 1212650.6 500251.1 0 0 508685 0 0 668059.1 1509887.1 404201.9 0 559763.2 395822.4 207430.1 1423760.8 464094.3 0 1140079.4 1080434.4 0 683624.2 303211.6 298953.3 1070598.1 560622.7 566935.6 692595.3 0 2110603.7 0 222955.4 212265 0 0 566967.6 509214.9 0 642371.7 644965.8 512189.7 332146.9 543166 439132.9 463911.7 0 436467.4 476419.2 1265441.7 446416.9 638427 325404.6 690526 724807.8 415655.3 534698.6 2811945.9 0 1010504.2 576201.9 536366.1 412050.6 0 515781.3 0 0 0 0 1180109 0 0 738277.3 0 395099.3 0 498520.2 0 1132758.7 670546.9 0 0 0 521649.6 0 0 685310.8 0 817586.7 0 423981.2 484647.8 393464.2 606766.2 1203321.4 380055.2 667699.9 1466138.9 790460.2 545217.1 242659.8 783629.9 2343776.8 567927.9 0 884647.8 0 0 960689.8 499434.4 134165.5 0 1220821.8 0 752440.6 0 958659.3 334139.9 0 385870.7 495585.7 0 357580 791985.9 469770.4 792330.4 497921 0 0 167705 626899.4 332.3163_24 - - - - - 332.3163 24 4 332.3312_23.4 0 9547703.9 1877526.3 0 9542536.5 0 0 0 0 0 0 18824426.4 0 6143517.1 0 0 0 3823837.4 0 0 827514.8 0 0 0 0 287884.4 0 0 16697568.4 0 2151705.8 0 0 0 0 1304350.6 0 3109167.8 0 0 0 1454126.1 0 680785.5 0 4836474.2 0 0 0 0 0 0 2228191.3 1308454.8 644948.7 0 0 425705 0 0 1961615.3 3097980.4 0 2397069.2 3656978.4 0 18664775.2 0 0 0 918401.4 19165.1 0 0 0 0 607847.8 0 837592.9 2626191 8887063.7 1219320.8 1127693.2 398440.8 0 179225.4 2071122.1 464093.5 0 0 0 105505 0 0 0 37042892.6 4463397.3 1965340.9 1918531.4 0 263523.1 1660390.5 1779321.9 475234.6 4036090.8 0 0 3306842.8 0 0 0 0 0 1196611.3 360447.6 0 410391.7 0 3326024.5 0 0 0 13005743.2 3310214.6 1346089.6 0 1877162 268894.3 0 0 465987.9 0 0 1201631.6 1869711.2 9598159 1042099.3 937013.2 293333.6 778620.2 0 3361177.8 4326631.2 2043856.2 326860.1 75114.6 2822778.9 0 8053089.2 823595.8 865236.5 1791581.8 1155828 978703.1 796648.8 2796465.7 859106.7 902913.5 902610.7 742733.7 3435839.4 0 43043717.4 1429401.3 1055447.7 0 889479.6 848070.6 2472107.6 0 1560980.5 866445.3 831399.7 1018794.8 1155569 0 1879503.2 922384.8 0 0 1190512.7 0 0 0 0 750564.5 0 0 0 0 1119818.6 1146343.2 871798.4 0 832361.3 1165068.6 1125199.3 972417 878785.9 3766736.4 1074852.3 1688032.3 840341.2 3542741.5 1376993.1 0 439616.6 614172.6 555640 0 943193.1 538033.3 523770 2228942.8 0 359530.4 856554.2 1128653.6 962971.6 868411.8 0 0 1330698.7 1805029.5 966159.7 0 1801598 3142371.1 0 0 0 0 854785 14376506.9 906264.8 656762 1574008.9 0 4862713 0 523498.7 0 3029756 0 0 797169.2 1185946.2 332.3312_23.4 - - - - - 332.3312 23.4 4 332.749_57.2 11311340 60422031.7 44300603.8 46664426.8 19921208.3 25831602.3 21796396.7 19620931 22901926.6 23871651.7 21060879.8 19465199 17070325.2 22059355.1 19447494.5 20238414.7 22731880.4 24113137.2 22227243.6 21767404.8 22624382.1 22278838.6 23867127.6 19618518 25391065 47776045.6 47169349 34990784.2 23913466.6 27220994.7 21355061.1 27484415.7 25703112 18708544.7 28998470.6 20349084.8 21318524 22535450.7 21121482.4 19365109.8 15334711.6 23581473.4 22337121.5 19089413.5 15088069.6 19208505.8 17311009.8 21559946 45500591 43269467.8 52978071.5 64789568.3 48653507.1 46825227.6 19854731.3 22922898.7 20318663.2 20843419.5 21504304.7 19294449.1 24462563 21209623 24488446.1 18288099.6 21893443.2 20767573.1 26627584.8 20040446.8 20759988.7 20961393.7 20853264.7 27211157.9 19578754.1 18495728.9 46617889.7 44898534 18035640 18667054.1 19299908.7 20414505.4 20299873.8 18359309.5 28418671.2 19156436.4 19311294.9 20411751.6 20011042.7 18037207.1 21904004.7 29490464.9 22103041.7 19434465.4 31287256.8 22107050.4 21556231.4 18445377.2 23269498.5 39612437.6 40178836.4 52513367 55600386.8 42495275.5 44910576.2 22761698.3 21646401.6 17758901 19792599.6 20992484.8 24135036.6 21244596.3 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1674801.7 890071.6 1111657.8 1267475.3 1538726.3 884456.1 823700.8 1027184 5709991 4131885.5 3111637.1 0 3377638.6 2750164.8 5581836.5 2115431.4 3094117 5890470 7199900.6 1254233.7 2412511.5 2541503.3 3851824.7 2135058.3 0 0 3477614.9 1657092.9 7221766.2 0 1000942.8 6469303.8 2748695.8 2955459.5 1124733.7 1028519.4 0 4488633.3 824956.4 6246989.2 839060.5 1631726.9 0 223637.9 1019496.1 6342971.3 3747735.3 2388687.5 0 3582426.5 6319894.5 1511266.7 6578577 1544111.7 1885045.1 1797780.2 2321937.5 1291025.9 3032530.2 3757850.6 5410475.4 4782126.2 997187 7422163.8 1194646.9 3972651.8 802990.6 5709776.6 5076262.4 1256425.7 1406497.8 0 886424.9 1924439.6 3996579.1 3470177.2 1104981.6 0 4355870 914718 10352835.2 4388094 1196346.5 636072.4 1584276.5 3851745 6025618.2 1946322.7 1670652.9 4049083.6 7288453 989659.2 2724507 3418838 3042632.3 5821923.6 0 2047461.8 582603.6 1800686.8 0 1929987.5 1245701.6 2233821.5 8159472.8 3351807 916791.6 2477991.1 0 2123298.9 1136286.1 1251078.8 6908977.1 1967365.5 2016615.9 6418923.6 1483799.7 5507974.7 0 3761380.8 0 332.9564_61.6 - - - - - 332.9564 61.6 4 332.9992_106.9 114390.6 544132.4 1563455.4 1634222.9 1212282.9 464673.8 944676.3 1266718.6 593373.6 860781.1 1118232.1 1430065.5 938631.7 1387293.9 1247734.3 678661.3 450569.9 754587 527852.4 840999 607642.1 672412.2 717654.2 1133549.6 247329.5 1940406.5 1849777.1 650943.7 459260.6 458901.6 763345.6 1300851.3 948162.4 397126.9 790950.9 262190.4 1077340.4 814471.2 1127304.7 1001418.8 1037517.1 627502.1 851167.9 1236138 710536.7 605767.2 1031097.9 238817.7 925277.1 587739.8 1317191.3 1956822.3 1453788.4 2737536.7 884232.9 626213.5 673073.8 462298.6 610081.9 663786.6 1414563.8 884455.6 851777.7 1061195.2 1005558.1 479250.8 702018.5 1182901.8 662212.8 799737.5 1063152.7 654686.9 849324.4 956927.1 949596.5 1971573.2 1061539 728961.2 557727.4 476524.7 605187 691572.6 993246.2 858703.4 983900 493921.9 660175.7 888313.8 760077.2 524177.2 363082.5 780386.7 524279.8 725413.6 624340.4 728627.9 1199714 854973.7 929039.8 1168860.6 1548328.7 1545567.6 1662495.6 915202.1 781852.2 869995 755632.5 844669.9 1014542.8 420264.2 877783.4 937120.1 991603.1 679376.8 1075652.1 566783.1 853990.7 666643.3 633011 590845.3 786349.5 770049.7 565640.9 1803148.8 766381 754578.8 892013 687243.9 518072.9 760681.2 461714.1 822368.9 565070.8 786002.6 780447.5 1003102.8 940084.4 695376.4 622374.3 1415880.1 499385.9 756570.7 973973.4 903195.4 756879.2 606011.9 2855264.8 0 366732.1 621212.5 1424368.8 729735.3 778707.4 717698.3 860393.4 363204 550646.9 561759.4 633054.4 601054.8 680662.6 569755.6 299497.5 1024323.8 859017.4 869159.8 686034.9 610507.4 835132.8 945300.1 705420.3 661316.1 747210.1 2703009.9 998502.3 1459195.4 1604624.7 728942.2 982673.8 1002741.8 445690.6 489784.2 1228395.8 1315053.3 1473947.8 1611731.2 1514744 871335.2 525164.3 886985.9 786365.4 1029409.5 719504.7 659669.8 723752.9 1051280.8 450012.2 982904.5 1599346 2841599.7 497345.6 0 728315.6 709869.4 616897.7 983271.7 686834.5 947124.2 969358.2 1530115.1 865201.8 574309.3 417446.5 987132.6 813773.1 490425.2 678716.7 1390833.3 1170759.2 784136.9 656190.1 964757.1 1229356.4 1269733.9 1438563 1091682.6 1275944.5 896086.9 1280795.9 387749.2 995492.2 520715.8 1001187.2 678304.1 374949.6 1025902 870551.2 804493.7 930860.5 765027.9 720761.5 906266.8 961557.6 505819.8 612862.7 1182983.2 341952 332.9992_106.9 C06646 2-(4-Chlorophenyl)-33-dichloropropenoate M+2ACN+H Unique NA 332.9992 106.9 4 332.9993_225.8 678198.7 770981.5 977236.3 875867.6 1339709.7 642663.4 834654.5 1314454.2 1789899 1532396.3 1120611.2 1041688.8 779933.4 623251.4 931082 2057089.3 834236.8 925548.1 601572.4 1398776 949905.4 493914.9 754832 756777.2 839837.6 819343.2 991271.1 702694.1 1578346.6 1431267.7 776792.2 1643559 909996.8 1575791.5 1546209 1352554.4 1936353.4 1338264.1 981870.2 1503537.1 1704459.2 390652 858990.1 1524145.1 1001465 1603011.4 1757511.4 693150.9 840805.7 1165064.1 1086885.4 1388137.5 1146053.5 1121963.6 935972.8 1319980.6 910240.4 1217510.5 599102.4 1578655.6 1487185.9 970378.1 1119787 1010526.7 806575.4 1234660.2 891933.1 477656.9 1024065.3 489118.9 1357391.7 1410956.3 2071244.6 1103099.8 1800801 1328523.3 1818790.6 1078285 1909284.9 1149162.5 1801494.3 958735.3 762536 1446620.4 510252.1 1541381.2 1003299.3 450214.6 1041775.2 1102233 985428.9 643937.7 554038.9 844257.4 950945.3 901406.9 1232101.3 488951.7 938229.1 2012187.9 1290627.1 2084032.7 1735430.6 1537119.1 1958420.8 946338.2 1509893.1 878786.1 603019.8 1786540.1 1516544.2 1319117.3 992917.1 399991.3 784376.3 1482175 768106.3 643227.4 958922.2 627052.8 1833894.5 1008706.3 948619.3 1250430 959324.7 1031609.3 1163211.6 1050123.5 481564.2 1217887.7 594444.1 878369.1 687114.2 717111 680519.6 1285182.6 1338774.4 886548.5 1335517.5 731286.4 1100013.5 580315.7 677141.8 1404339.7 896433.7 1450070.8 1024045.2 0 1536516.9 1447458.6 938336.5 1508719 570405 842048.6 1362235.4 614259.4 935383.2 1169459.3 2259822.1 1024607.9 656002.1 825781.4 985344.7 1390564.9 464905.6 719374.6 605062.2 970434.9 1299635.4 1529297.1 1162820.7 767322 1122085 952160 722373.2 1294134.4 1035403.7 509291.1 1423150.6 1353081.3 1669943.3 1516514.7 1328202.9 1279475.9 1710101.4 360945.5 1004689.8 668024.5 1415904.9 1178195.2 942836.6 569343.9 1304612.7 1317625.5 1284112.4 1284296.8 1974811.4 861330.2 1588876.9 1405093.4 1572954 0 693789.5 1220720.8 939739 1293054.4 460732.3 923945.7 840385.3 673014.6 1414430.6 1000197 1015932.9 924361.3 1531053.3 1377953.8 1632895.5 1300095.7 1764907.9 1767403.6 910771.1 2108459.2 1573310.4 852776.8 1275816.9 1057080.1 1632380.5 1003640.2 1109111.4 833959.3 1010765.1 1655138.2 460674.7 565327.5 763216.9 656269.2 759407 721390.2 1219713.2 790685.6 819491.8 859385.2 312013.4 1554894.6 1589850.6 1107303.2 1715624.4 332.9993_225.8 - - - - - 332.9993 225.8 4 333.0634_70.5 4682151.5 7410838.7 7544719 7507920.5 5473587.9 2205717.5 2386030.5 4364082.4 1919966.5 2535908.5 10871263 2852658.3 3230138.8 2746513.1 4305789.8 1935741.7 4270509.3 5963501.4 7935655 3474251.6 1686668.2 1994468.1 1966301.1 8728330.7 2545900.3 7901307.3 7518444.3 6724325.2 3319712.3 11612624 5290156.8 6153703.2 7317637.2 2966244.5 3133535.2 8028213.4 6823321.7 2289719 3129594.3 4073099.2 996944.9 1292306.2 0 2587964.7 2075052.5 4254197.4 3316270.4 3129004.3 7465356.7 6897089.4 7283874.3 8488135.9 5729406.6 6477288.2 3960466.8 4554190.6 2532978.6 1681812.2 5376751.5 7249019.2 4170565.4 13989035.9 5151564.9 4896132.6 6981396.2 4964391.3 2398737 2786543.6 7415697.2 5545151.5 13694458.8 1315487.9 1505755.5 2275971.2 6624152 7006311.4 2328287.9 5154198.8 5090185.2 4059317.4 6102309.1 4697376.8 1699612.6 4146625.3 5112492.6 2306588.7 4868470.7 5407704 3245015.3 3615332.8 3124657 4654417.5 4797940.9 2633899.5 2687092.4 2217405.3 2286215.7 6888270.4 6204919.8 7820400.4 8238899 6988752 7013374.6 2524149.2 4633117.4 5753619.9 5963337 2465287.5 2620797 7495985.3 3422615.7 6035488.5 4445152.7 3873146.2 11138905.1 725561.7 5000857.1 8248379.5 2654838.1 3827351.6 1497970.3 9812631.2 4944725 7495061.2 3905448.6 3890322.7 159866.2 4145702.5 7805030.1 4429145.3 1587053.4 6846321.8 4263898.1 5268281.5 1316729 6664137.2 5468815.2 0 3008929.8 945166.8 1474313.8 2720559.7 0 3050421.9 3666862.5 6455098.2 8821283.7 5506265.7 9674992.4 8465853.6 7075143.7 0 1746383.7 5757422.7 1990315.7 2840258.6 3017233.2 2562924.6 3329357.1 2148541.5 3174625.9 2473684.7 6301877.6 2871179.8 5014212.6 1676986.5 2985867.6 2902048.5 8242154.3 5144140.8 4540452.8 2045570.7 3635525.4 8520180.6 3372269.9 2411628.3 9323808 3977220.7 4074549.5 1932719.8 10169065.1 0 516067.2 2215645.8 6921823.8 6219961.3 2537593.4 4529731 6702864.4 2079495.9 3109887.3 7460452.7 4990163.5 5750333.9 4270238.1 3638236.9 6756310.4 8895649.9 11082809.6 8471246.9 7221768.3 2239767 5806719.3 6466098.2 5855879.5 6205313.9 3068371.9 7316718.9 4495969.6 6639913.2 4406188.3 3133267 3374486.6 3759809.3 8592029.5 6402275.5 3686968.5 6786442.5 1392668.7 2794717.8 4101387.1 6000495 8640100.6 8459246.7 8116318.4 5901065.4 8812994.2 9119307.9 2288615.7 3339859.6 5426464.7 1987857 84824.4 1862406.5 0 1138257 1225732.5 6868724.5 6540559.7 745979.4 0 880226.7 2619815.9 7037485.8 6141937.3 8252356.7 2714943 333.0634_70.5 C04527;C10118;C12633;C17117;C17118;C17184;C18386 Corniculatusin;33457-Pentahydroxy-8-methoxyflavone;Patuletin;Quercetagetin 6-methyl ether;Laricitrin;3-O-Methylmyricetin;Nidifidienol;Elatol;()-Elatol;Rhodolaureol;Sulfadimethoxine sodium M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=JMIFIYIEXODVTO-UHFFFAOYSA-N;NA;NA;NA;NA;NA 333.0634 70.5 3;3;3;3;3;3;3 333.1272_82.9 2903449.8 6724733.4 2827145.2 3035804.7 6423498.5 3881506.9 7230349.1 5860036.4 6739665.3 3254687.6 5584382.3 5723705.6 3709249.1 3331017.3 8192952.8 4336892.9 3173645.8 5591239 3545900.3 4604564.2 5637439 4729014 6083465.8 3647650.1 4175375.9 3669123.5 5586337.5 6976742 4954358.3 0 3892971 6958618.9 2387680.4 3388625.2 4784643.9 2439160.8 3520682 4638128.4 7889584.9 4323300 3504617.6 6980177.7 10488274.1 3119056.6 4491639.7 4435954.8 4227830.3 4222623.6 2544747.9 2194312.9 6046265.4 6562320.1 2741258.6 1842254.9 3909954.8 2592425.5 3026545.2 2891020.1 7522114.9 5030023.5 7392210.3 3532051 4174962.8 3714939.4 5257308.3 3930774.3 4336717.5 4249674.3 4668920.9 4369992.2 3295525.7 7025908.2 3870777.4 3463423.1 5713914.2 2229016.4 6701188.3 4886374.5 4090005 4957404.2 3032850.9 5211575.3 5486606.6 6164640.6 4208421.5 4639652.6 4100946.4 4025989.9 7475458.9 2949367.8 8880938.7 2701556.1 6579765.5 5148839.5 5323118.2 10481127.1 7042591.7 2715054.1 2802641.7 7246511.6 5590596.8 3839578.1 2453429.4 5392727 3014847 3024644 6100203.7 3383006.4 6639226.9 4856736.8 5714755.4 4029567 5457517.6 5948828.8 4251879.4 3951486 4154011 4951012.4 4210744.1 4120684.7 4910135.5 7099080.3 5202528 3095991.7 4339179.7 4245281.3 11725096.7 3762408.8 3400058.9 4425351 4842827.5 4847190 5290718.4 4256963.6 4467408.6 4657122.4 4335482.6 0 4837621.2 5277544.9 6803143.3 4844125.2 7696177.1 3632762.7 4872773 7463093.5 5977581.3 9846583.3 11334754.2 6475395.1 3455867.6 5360882.4 7891246.4 4842386.1 7717169 5322538.3 2863061.7 1825285.8 1494320.2 3255391.3 5190397.9 5991940.4 2367877 2709801.6 3625963.7 6881523.3 2826022.2 6110319.8 8492939.6 4366767.9 2772206.1 4303022.2 4533301.4 3911275.3 4010057.9 4842923.5 3891804.8 5139868.2 7123102.6 4503426.8 4514694.9 3812321.5 4859097.8 6149813.9 7459114.2 2924614.8 7894474.1 3285868.7 6324631.7 6628700 4751120.1 2658217.5 3654674.2 4444675 4272395.3 5740082.5 7792178.9 8715141.6 5904647.7 7694930.4 2909839.7 7512120 5017179.4 3378376.5 4533134.3 5580100.2 5437476.2 6958312.9 4849899.3 4058914.5 3728868 3714346.3 3970845.5 5261526.1 3823095.2 4403561.9 7743991.6 4352931.9 4344715.9 4266277.4 4405122.9 6769842.2 3149230.9 4566198.3 3124012.5 11387798.7 3597217.5 4047859.8 3912540.4 6513589.2 4871078.4 8465475.8 4406143.6 2207191.7 0 4329378.3 4307528.1 5818823.4 4013320.5 7796570.7 7954380.3 6427915.8 2873342.4 2134594.7 1947576.4 4816585.3 5664725.1 333.1272_82.9 C04521;C04580;C08341;C11085;C11796 27-Anhydro-alpha-N-acetylneuraminic acid;2-Deoxy-23-dehydro-N-acetylneuraminic acid;Sarmentosin epoxide;Fenothiocarb sulfoxide;U50488;trans-34-Dichloro-N-methyl-N-2-(1-pyrrolidinyl)cyclohexyl-benzeneacetamide M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+Na;M+H-2H2O Multiple NA;NA;NA;NA;NA 333.1272 82.9 4;4;4;4;4 333.1437_29.9 0 6032367.4 16426446 18344437.5 0 0 0 0 0 772386.9 9888704 27939.6 0 0 1848880.9 0 0 3862961.6 2734084.9 0 0 2668533.9 825427.5 3041044.5 0 18779391.7 16971460.4 38102669.1 0 0 2320358.1 0 7949482.9 1291075.6 22366779.2 5386315.7 4161302 1443562.4 7840677.8 2671719.2 5740212.1 4455672.2 28711377.3 0 5229766.2 856307.3 1980533.3 3385634.9 19685950.1 19553109.9 12697986.4 9270487.3 22764559.7 19290254.3 0 0 0 375508.7 0 0 0 2640497.2 0 0 0 13806265.1 0 10229734.4 301289.3 591794.4 0 29762292.3 0 41526.6 22513236.5 23280929.6 909458.6 1431200.5 1167607.6 0 10044560 0 5341166.6 1500619.8 7273088.7 804854.1 980800.1 596129.5 1331961.1 13303136.3 10880886.8 6179136 17720645 1235211.7 0 2173644.3 7793646.4 17831134 19125333.1 13519202.7 8485107.2 11608023.8 10198202 3590942.4 0 0 16255927.5 854506.1 0 5709596.9 19982422.7 649080.5 13508321.3 2315097.4 2807915.4 1297611.4 13441104 19645126.7 3117516.8 0 19993001.1 30892932.9 0 12580799.7 6400110.2 0 11759257.3 524509.9 2481175.6 3566306.1 905517.7 17732671.8 10260092.3 1841719.4 135588.9 24804905.2 14671404.4 0 0 91487.2 10235482.4 3943740.4 38455352.4 8292085.6 9560415.4 3211000.9 26626913.5 25421215.5 24895442.1 10290606.7 12867590.1 6960477 30025916.9 11404497.4 6536848.5 2028762.3 2193315.8 10332042.7 59317418.7 2065115.2 5298134.9 2090363.5 5247852.2 2251445 18251370.9 14598586 2048970.7 2413310 13498449.3 2948459.1 2441106.4 2035336 7187867.6 14614501.7 7786708.9 27451905.1 3485755.2 3123547.9 4237798.4 3186864.9 7664822.8 11488323.8 0 18064496.3 9067690.9 0 7020043 2082153.4 5261316.2 2302267.3 2815495.9 1789347 3818258.9 4040179.5 3660800.5 4222326.9 22657920.2 21959146.8 11622902.8 11033621.5 14892166.6 16806010.9 1993714.3 0 3146936.3 6762936.3 2361914.5 5051524.6 3273518.9 4275201.4 0 0 2062889.9 4721581.3 0 2277939.8 2797585.6 7037558.6 1496852.5 3508697.3 2282563.1 2738298.5 18894228.1 18041178.4 2520458.8 0 14619557.3 1418185.1 2644771.3 5586951.3 5107903.8 56308731.8 3298927.5 4933965.9 0 2393451.1 4590748.3 7328720.7 4090193.5 8248790.9 4528874.1 5476391 3684849.1 15192233.9 15955555.5 11889902.8 10485257.4 333.1437_29.9 C08095 Zanamivir M+H Unique InChIKey=ARAIBEBZBOPLMB-UFGQHTETSA-N 333.1437 29.9 2 333.2061_27.1 0 28746129.2 24040024.2 22245652.6 0 0 0 0 0 0 99000805.4 0 0 12689929.7 0 0 0 0 31219338.7 0 0 0 0 46798305.8 0 26097512.9 24607041.5 26225959.3 0 106655446.2 0 0 59873624.9 0 0 47474878.5 47050246.5 0 0 0 0 0 0 0 0 0 0 0 24699019.5 23629216.6 33879519.2 42430648 29213416 26945547.9 0 0 0 0 0 0 0 45507292.5 0 0 0 0 0 0 0 0 47618887.5 0 0 0 36966785.8 32854687.9 0 0 0 0 24885227.5 189795.1 0 0 0 0 0 0 0 3424890.6 0 35940598.5 0 0 0 0 0 29332323.5 26440789.5 47934843 30014101 18731572.4 19752116.2 0 0 0 0 0 0 0 0 0 0 0 69718188 0 53962180.6 57821652.4 0 0 0 75091978.5 0 20048171.7 0 0 0 0 36997255.8 0 0 14628824.2 0 0 0 15775239.2 0 0 0 0 0 0 0 0 0 0 18249818.5 18117690.2 40264340.8 36479798.1 22573408.8 14690588.5 0 29643389.3 0 0 0 0 0 0 0 0 33712931.7 0 81173998.9 0 0 0 50728532.7 0 0 0 0 28841939.5 18990543.6 70883443 50739232.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21798667.7 14246947.2 45470603.1 41031794.5 24892281.1 22563776.5 0 0 0 0 0 0 0 46038581.9 0 0 0 4704979.8 0 0 0 0 0 0 0 0 25391255.4 22446665.3 0 0 81156575.3 0 0 0 0 0 0 0 0 0 1091703.2 0 70175800.1 0 0 0 0 22599495.5 22225837.2 43888698 0 333.2061_27.1 C09067;C09081;C09128;C09177;C11853;C11857;C11905;C15068;C15459;C18175 Callicarpone;7beta12alpha-Dihydroxykaurenolide;Marrubiin;Premarrubiin;Gibberellin A14 aldehyde;Gibberellin A12;Gibberellin A53 aldehyde;17beta-Hydroxy-4-oxa-5alpha-androst-1-en-3-one acetate;13-Hydroxy-2-(hydroxymethylene)-3-oxo-1317-seco-5alpha-androstan-17-oic acid delta-lactone;56-Epoxy-18R-HEPE;56-Epoxy18R-hydroxy-7E9E11Z14Z16E-eicosapentaenoic acid M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=OSYJLXUUZYSFTC-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA;NA;NA 333.2061 27.1 2;2;2;2;2;2;2;2;2;2 333.2461_37.8 4733565.5 0 0 0 10403366 18180568.4 8244756.8 5581703.6 8760122 15542481.5 0 9675065.6 6449568.3 6208884.5 6292497.8 11030874.6 0 6449235.5 15866355.2 0 10079219.7 25245682.7 6306831.7 0 10717100.2 0 0 15066454.4 26721748.7 0 8342837.1 6244660.2 11211555.4 8697666.9 8001239.4 0 4234441.9 19603457.2 0 7386002.1 5441977.2 15565072 16594512.6 8306288 11027964 16324708.5 6984214 5530405.5 0 0 0 0 0 7649968.6 12329637.3 4110831.2 10878253 9772722 3046831.9 6137140.6 6695125.2 0 0 11709261.8 21362356.7 10437630.2 7486729.2 3150083 0 12014351.2 0 23838195.8 14596745.8 17661207.1 0 0 10427733.8 12370846.7 3982717 8298258.2 10507782.6 6351453.8 17894823.5 0 6565026.7 6153874.9 15868195.4 3950546.1 15458308.2 5955252.3 0 6086122.8 0 11125707.5 5952270.4 12335971.7 17296078.7 0 0 0 0 0 0 7446572.5 12589374.5 10741533.8 8031815.4 18830380.4 8972960.5 15377678.9 14931273.3 5885827.1 7496717.4 8208835.3 0 12378763.8 10262639.3 0 15579428.6 16505785.8 7274318.7 0 5501527.1 0 7958679.7 12787161.2 3585800.3 5541639.4 0 10021753.3 5967996.6 31268402.7 11070161.2 6923991.9 7436889.5 15956498.5 0 0 10961923.8 8427533.2 10790359.1 26499257.7 6241973.7 5959897 8365647.3 6925701.1 0 0 0 0 0 0 6981129 0 6065733.7 5075756.2 9124255.4 6188714 4333133.4 13739339.3 12996147.7 10608160.8 0 4380897.8 10189274.1 28709846.3 10433399 11385629.5 14898571 6894469.3 0 21005588.1 15082550.7 0 0 0 0 9497328.2 18659060.7 6672216.1 23201256.4 16253909.5 8753279.9 6732475.1 13699429.6 8171034.5 14828755.5 10608022 12208128.1 8690719.6 4999537.5 6315047.4 13611755.1 10944848.8 23341583.3 8571994.9 0 0 0 0 0 0 10761097.9 14121678 9386961 12179017 10121705.3 3054289.4 8143844.3 0 8786043 9258231.6 11257848.3 0 17285977.1 0 0 9120617.9 7352864.4 4940940 6790205 14746868.9 0 0 6839828.6 20848089.6 0 13287574.2 4825247.9 15003103.7 12079301.5 13608979.2 14994295.6 13793745.7 0 19712018.9 2375079.7 14796239.3 17733644.5 14414637 0 15632509 9882613.1 0 0 0 10469722.4 333.2461_37.8 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-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O Multiple InChIKey=RHQQHZQUAMFINJ-DSCSGEDNSA-N;NA;InChIKey=UPTAPIKFKZGAGM-FAIYVORSSA-N;InChIKey=WKFXHNDWEHDGQD-ZQRGSSBZSA-N;NA;InChIKey=AIULWNKTYPZYAN-UHFFFAOYNA-N 333.2461 37.8 4;4;4;4;4;4 333.2649_26.5 983192.6 0 0 0 658622 8931377.6 233263.8 697552.6 10124372.6 10741342.2 569203 364219.4 425641.7 0 1014857.1 0 3109792.4 289388.8 3124582.2 600184 10461859.4 4283076.3 246092.9 0 2361886.7 0 0 9980860.6 2786572.3 0 0 1087063.7 38739.2 3858161.2 512336.3 664241.8 0 144788.3 2553770.2 1163538.7 950712.2 8971864.5 11332936.7 173203.9 12959524.5 6785801.6 0 2071932.9 0 0 0 0 0 3615263.5 2074956.9 2245049.1 1650325 1657666.9 1975813.9 4937405 1326518.4 1778055.5 3000436.7 2433226.8 1515061.3 2257875.4 1400569.4 1472224.6 2621852.8 2443495.8 1739617.5 1051998.3 20887426.6 18452477.6 0 0 0 9529799.3 0 1708997.3 1390561.9 1343688 1529019.6 1158509.2 1940687.2 1242975.9 1537003.1 2798845.2 6984300.6 1965282.2 1604175.3 1617725.5 1164571.2 2501448.8 1194571.7 1200156.3 1525878.1 0 0 0 0 0 0 1403875.5 4134355.4 1479469.4 1460347.3 9021019.5 1606233.6 2148331.9 10524511.2 1844092.9 9584609.8 1636047.5 0 1796299.6 1201281.9 2217883.9 6207940.3 2334283.1 1137650.5 4327720.7 1394875.6 0 1673583.4 6140123.8 2167407 1612145 0 1701822.3 1803619.4 27693618 2615672.8 1977004.5 1795895.2 1717360.8 1498204.6 0 2011120.6 1742447.3 1193971.5 2022459.2 1342319.8 1695159.1 2018394.4 2376603.8 0 0 2416776 0 0 0 0 0 873419.8 172578.1 0 713382.5 635109.7 234368 9950862.7 617930.8 0 353070.6 0 7204051.1 7165080.8 4580224.7 2623652.1 0 782579.2 8088165.4 587631 0 0 0 0 87518 18539066.2 668501.1 11639426 3308708.7 0 4735779.3 7747660.1 2378860.4 7845193 5336184.6 918099.9 3118422.2 443409.6 867317.9 0 11787051.5 10535162.7 1296996.7 0 0 0 0 0 0 661614.3 8545965.2 1713883.8 4280502.8 1469861 135584.1 171352.3 0 211957.8 260500.7 1343048.8 335037.9 0 386184.9 8242764 4444460.1 5554639.3 2169160.3 11523055.6 6549953.5 0 0 2098433.5 9004676.1 225479.7 0 0 5090420.1 15142342.2 13698748.1 7050086.1 47502.4 0 5237076.4 639831.1 1037600.1 0 372124.4 289839.1 392663 661015 0 0 0 80378.7 333.2649_26.5 C19621 91018-Trihydroxystearate M+H Unique InChIKey=OISFHODBOQNZAG-UHFFFAOYNA-N 333.2649 26.5 3 333.2911_26.4 878520.7 0 0 0 5391632.8 3546526.1 1490545.1 3439010.9 6032781.1 11423980.2 3845064.8 3809110.3 6266577.6 1598615.6 3071207.4 7354459.2 4960787.2 6496707.5 5873978.2 12443334.4 14311728.7 8009422.4 1101163.5 4022416.3 7009659.4 0 0 7329780.9 6126569.3 0 11382352 4589608.1 4978377.3 15151386.6 3056928.9 5881089.6 8897584 8547580.7 2003015.9 8232543.7 1545416 6231670.9 12494867.2 8250974.3 8159520.1 2529621.7 9402474 1377589.8 0 0 0 0 0 33347012.4 5702501.2 5330967.9 6246678.9 6576852.2 4881449.6 6014611.6 5446650.6 6451124.1 5222593 5488052.7 5351147 7237445.1 4706215.3 5459186.6 5987122.4 6940104.9 6233878.6 6543375.6 5111265.3 6090592.8 2534917.1 0 4604458.2 5571691.7 6127626.6 7323473.8 4815188.5 5560107 5536871.8 5734497.8 5339348.7 4225577.2 5287321.5 5136936.1 6328002.2 6114609.9 5169920.8 5892656.3 5173893.2 5703271 6515056.8 6053914.6 6581340.4 0 2589172.5 0 0 0 0 3811694.6 14604189.7 5795878.4 4844216.5 5952223.4 11096497.7 8344698.4 3168327.1 4935038.7 4802169.4 5947907 11394395.2 4498809.6 5288148.3 3081153.1 10136064.1 8004979.9 4243503.8 7014063.4 6612515.7 0 7289314.2 11904865.1 2327024.2 4829939.7 6903240.7 5250077.2 4220635 5681171.7 5772864 8029954.2 8837640 8842886.7 7067317.3 0 6811229.3 7267048.4 5263567.7 7785381.8 2508048.7 2295227.7 8127441.3 8134524.2 0 0 0 0 0 0 12048121.9 4086505.5 3771806.9 3763779 8844080.7 4975341.9 6191189.3 6748806.6 4827528.3 4041306.1 7266571.8 15655263.1 16098233.4 7502578.7 9209242.8 7916192.3 3933200.7 7349080.2 6825250.8 4461151.7 3779320.5 0 0 0 10322248 3016806.5 9218648.1 4348824.4 0 4688713.4 6625773.3 8513804 8185718.4 6226141.3 4860129.5 6680591.8 3965550.4 7434920.9 2488020.7 6039289.4 6027407.1 6670049.8 11415314.1 4597768.6 0 0 0 0 0 0 7830086.5 4499260.5 3680790.5 7300241.9 5333014.5 5291428.8 3040756.4 0 6283456.2 5207121.7 4747665.4 4560305 5186748.2 5553632.3 9127999.7 6318029.8 6960951.3 4503720.9 11586743.7 4752950.7 0 0 4716348 3807226.6 3191037.6 3775172.3 9017955.4 4635530.4 10721008.3 8884953.7 4381895.7 5864858.9 244232.1 7497119 3137465.4 5755272.1 22478726.1 6368889.6 3348109.6 6973130.3 4487474.2 0 0 0 3981222.9 333.2911_26.4 C15356;C15464 17beta-Amino-5alpha-androstan-11beta-ol;()-12-(2-Cyclopenten-1-yl)-2-dodecanone M+ACN+H;M+2ACN+H Multiple NA;NA 333.2911 26.4 4;4 333.3342_23.9 0 0 375697.3 459813.4 2860163.1 0 0 0 0 0 0 3013391.5 0 1108747.5 0 0 0 2085117.6 0 0 0 0 2986669.5 0 0 0 0 0 2492243.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 906288.3 0 0 0 695490.7 678688.7 0 0 0 680233.7 0 0 785131.3 1161675.5 0 1515890.6 1072660.9 0 5391511.2 0 0 0 2169192.9 0 0 0 395494.1 0 0 0 0 0 2328877.8 902655.1 1568273.6 0 0 0 907821.7 534355.3 0 0 0 517722.6 0 0 0 8972166.7 1386789.1 1089460.7 746149.9 0 0 355453.4 4429984.9 0 0 0 0 0 0 0 0 0 0 0 0 0 56421.9 0 0 0 0 0 2149364.7 556181.7 0 0 343004.5 0 0 0 1338848.2 0 0 0 0 1371079.6 0 0 0 0 0 0 647290.2 0 0 0 2347470.7 192496.6 4114460.3 0 0 0 0 0 0 1430783.7 0 0 0 0 0 0 9917818.9 0 0 0 0 0 0 0 0 0 0 2121782.1 0 0 1220585.2 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 164311.7 218529.9 0 0 0 0 0 0 0 0 0 2527095.5 0 0 0 0 0 0 0 0 0 0 0 0 0 333.3342_23.9 - - - - - 333.3342 23.9 4 333.8239_61.6 0 18296932.2 3111029.2 2874137.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2850331.8 2836644.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1941859.5 0 0 0 0 0 2899979.6 2748945.7 17351511.8 17652551.6 3183075.7 3138703 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2682757.2 2750681.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1588695.4 0 0 0 0 2419089.9 2480799.9 19025479.9 16366062.3 2910787.2 2631286.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2786547.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3786836.6 3598573.2 20755503.3 15439083.6 3181355 1351703.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3593739.8 2324220.8 0 0 0 0 0 0 275115.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3810658.4 3488478.3 19024672.6 18173455.4 3006400.3 2528997 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3119578.6 3053723.9 0 0 0 0 0 0 0 2174436.3 0 0 0 0 0 0 0 0 0 0 0 2658797.6 2263001.6 17168384.3 0 333.8239_61.6 - - - - - 333.8239 61.6 4 334.0373_164.8 0 294317.1 0 0 0 0 0 0 0 0 1109810.3 0 0 0 0 0 0 0 771472.2 0 0 0 0 764154.6 0 0 0 813073.3 0 1388482.3 0 0 488640.7 0 0 679880.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 665274.5 1293024.5 0 0 0 0 0 0 0 0 0 1664172.6 0 0 0 0 0 0 0 0 998818.8 0 0 0 0 1594.9 0 0 0 0 465576.8 0 0 0 0 0 0 0 0 0 0 335585.4 0 0 0 0 0 0 0 1090489.2 1000369.6 0 0 0 0 0 0 0 0 0 0 0 0 0 1364239.6 0 0 353059.3 33690.1 0 0 475198.8 0 0 0 0 0 0 499508.8 0 0 1069150.6 0 0 0 982500.1 0 0 0 0 0 0 0 0 116155.3 40153.3 0 682165 2620137.2 758695.9 0 264263.2 0 2061125.9 0 0 0 0 0 0 0 0 417246.5 0 0 0 0 0 0 0 0 0 0 2555686.6 154998.7 0 976855.9 0 0 0 683457 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 670236.8 1128127.2 0 0 0 0 0 0 0 0 0 1196507.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 983641.4 0 0 0 14343.4 0 0 0 0 0 0 0 195429.3 0 0 0 0 0 0 422503.3 105763.6 334.0373_164.8 C08050 Sulfamethizole M+ACN+Na Unique InChIKey=VACCAVUAMIDAGB-UHFFFAOYSA-N 334.0373 164.8 4 334.0676_69.3 555836.7 817192.2 753744.8 767666.8 950294.9 0 0 355008.1 0 0 1778731.3 0 3994371.7 0 0 0 527063.9 1159059.7 779719.3 0 0 0 0 964307.5 169546.7 766439.7 1067948.6 947892.5 0 1331462.1 535785.5 678616.1 2276937.6 0 0 1126936.3 0 0 0 247892.4 0 0 0 0 0 1018064.4 0 0 662587.5 650230.9 687722.3 530679.2 2362851.3 437028.5 304540.8 0 0 0 396172.5 547640.4 1312586.2 2462905.6 1795981.8 594619.5 695250.8 622324.5 0 1193355.8 716940.8 1023722.4 1129354.9 0 0 0 3175588.4 4161245.9 313503 934817.4 793178.5 0 0 0 1190954.6 906404.6 546893.8 0 1313065.9 1205158.7 745397.9 0 624713.3 690838 1285217.2 0 0 0 766719.8 646531.4 429612.6 1532530.3 619545.5 518702 583839.6 1943943 0 844762.3 0 0 766899.2 703679.2 3048845.3 0 999345.9 478340 2966340.2 0 0 675359.5 0 439987.6 0 950442.2 579746.9 704295.9 178242.2 507640.6 0 920588.2 807113.8 910316.4 0 827551.1 1453353.2 674354.1 0 473052.3 887723.1 0 0 0 0 0 0 0 0 2470023.6 549136 550283.6 1438466.4 349860 323217.3 0 0 255205.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 797823.1 0 0 0 659992.3 57622.2 0 643124.5 911765.6 0 0 2076639.2 0 0 0 2021108.3 0 2356170.2 437655.5 703812.4 0 0 1905638.1 0 2297149.2 0 1119834.4 794216.9 649665.7 1009080.6 567445.8 534176.4 516533.8 402087.9 528386.6 1614372 1762091.7 0 1153446.7 1391412.9 418192.2 576226.3 392685.2 700907.7 0 888867 466337.8 0 0 259303.3 0 1223842.5 2274352.2 747943.3 594458.3 1221055.3 2387236.1 692144 534002.3 0 2106737.7 0 1423774.9 0 199695.1 0 0 0 2369958.3 0 0 0 0 0 530194.6 384436.4 3451322.3 1067521.3 334.0676_69.3 C01477;C02088;C02495;C06563;C08559;C08730;C10023;C10037;C10044;C10113;C10294;C10343;C10369;C10376;C10379;C10397;C14313;C14314;C15222;C16796 Apigenin;457-Trihydroxyflavone;574-Trihydroxyflavone;Tos-Phe-CH2Cl;TPCK;N-Tosyl-L-phenylalanyl chloromethyl ketone;2-Hydroxydaidzein;3-(24-Dihydroxyphenyl)-7-hydroxychromen-4-one;Genistein;574-Trihydroxyisoflavone;Musca-aurin-I;Muscaaurin I;Sulphuretin;Sulfuretin;Baicalein;567-Trihydroxyflavone;Resokaempherol;5-Deoxykaempferol;374-Trihydroxyflavone;Galangin;357-Trihydroxyflavone;Norwogonin;578-Trihydroxyflavone;Aloe-emodin;Emodin;Lucidin;Morindone;125-Trihydroxy-6-methyl-910-anthracenedione;Norobtusifolin;2-Hydroxychrysophanol;Purpurin 1-methyl ether;347-Trihydroxyisoflavone;467-Trihydroxyisoflavone;6-Hydroxydaidzein;364-Trihydroxyflavone;36-Dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one;Islandicin;Funiculosin M+ACN+Na;M+H-H2O;M+ACN+Na;M+ACN+Na;M+H-H2O;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple InChIKey=KZNIFHPLKGYRTM-UHFFFAOYSA-N;InChIKey=YUAYWSBSIJVIBS-UHFFFAOYSA-N;InChIKey=ZCTNPCRBEWXCGP-UHFFFAOYSA-N;InChIKey=TZBJGXHYKVUXJN-UHFFFAOYSA-N;NA;NA;InChIKey=HKKXKZVCSZYRHK-UHFFFAOYNA-N;InChIKey=OBWHQJYOOCRPST-UHFFFAOYSA-N;InChIKey=VCCRNZQBSJXYJD-UHFFFAOYSA-N;NA;InChIKey=YDQWDHRMZQUTBA-UHFFFAOYSA-N;InChIKey=RHMXXJGYXNZAPX-UHFFFAOYSA-N;NA;NA;InChIKey=CQNVSNFEXPKHGW-UHFFFAOYSA-N;NA;InChIKey=DDKGKOOLFLYZDL-UHFFFAOYSA-N;InChIKey=GYLUFQJZYAJQDI-UHFFFAOYSA-N;NA;NA 334.0676 69.3 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 334.0858_79.4 1499204.9 5979026.1 4625014.3 2024807.3 2630311.3 5331606.8 3446264.7 4050359.2 2801506.4 6370154.7 1204408.6 4426488.8 1930929.7 2011480.8 4401637.6 3772504.4 5064368.5 4292656 5247394.2 2063242.8 1280683.6 4320264 6181780 1216521.5 389255.1 5095191.4 6035148.4 52785.3 489967.5 0 5715251.5 3890757.2 550243.1 2599005.1 3345981 4902124.4 4802078.8 10104495.9 0 1806189.5 6140830.5 5818041.5 563607.6 2520991.3 3453240.1 1547406.4 5166380.8 4203270.2 893226.7 4277044.3 3818780.8 1908672.4 2110757.8 0 2493151.8 6370604 2556546.2 2877726.6 4534264.9 5552140.1 5103238.2 3028187.9 2457136.6 2519190.3 6587779.5 2049320.2 11758241.1 3423590.4 3706352.5 3039793.9 3751020.2 4264505.1 5000966 3223031.4 4948419.7 241755.7 3051533.2 5430429.9 2431452.7 3081857.8 1884501 3020817.1 3962123.7 2733934.7 5043828 2259840.6 3388625.9 7042663.2 3022207.9 542459.6 1041839.6 1559194.6 1004151.1 0 1712281.5 1911935.4 3899852.1 1479614.7 5387329.4 3264393.8 2293559.6 1907625.6 2522116 1425127.5 4160324.2 2994363.7 2383515 4379560 5452130.8 6118952.1 2242996.4 2444817 2520016 2276773.7 5515612 3720227.5 2143608.4 6151861.7 2870518.6 1976981.1 1495786.4 4325222.9 8225367.6 2441601.8 2898867.8 2750642.5 6928851.8 2489825.3 1841302.8 2558679.2 1844023.8 2621043.4 3604627.5 2797465.2 6918748.9 13149639.8 1600535.3 2938064.8 3288032.5 1947766.3 2021360.4 5711550.2 2753065.6 2111204.2 2295721.9 1992594 2601036.5 1341442.6 1740156.4 1604153.2 1616270.2 3545936.9 1949744 1216120.9 4095935.4 700427.5 1660959.4 1029289.7 2198478.5 5401321.7 7845320.6 10097540 2164746.1 2211059.6 6181491 1210320.3 2480923.3 3939994 0 3028230 1764524.6 5121671.6 2165621.4 2092978.4 0 4807380.7 2928509.9 2358719.7 2371891.9 8213426.7 7415605.6 2030582 1599119.1 3298297.4 3821732.1 3238942.6 2163189.3 2029869.4 2079249.9 1845689.5 3509066.2 1891984.4 6854742.3 5236465.9 6346033.7 2384130.3 3419983.8 2840581.6 2009568.3 2125774.1 2147402.2 0 3248507.9 5071432.8 2202892.7 2038971.3 1726301.2 2188060.7 2745360.9 7113977.8 3104759.4 5762460.5 2423158.2 2227959.4 3081492.9 3152004.6 1780073 3809147.4 3435180.1 2060425.6 3121629.5 2710599 2080889.8 3229781.6 2595522.8 4841997.5 5932966.3 2185525.6 1935026.5 4638728.7 2169320.3 3387357.4 2004818 2734928 0 1768061.5 3232172 1522067.6 12952378.3 1786742.9 4983415.5 5947158.4 3400119.7 0 1453952.5 1921889.1 6526540.6 334.0858_79.4 C01726;C11686;C13229;C14177;C16610;C17238;C18281;C19070 D-Lombricine;Uracil mustard;Sulpyrine;Dipyrone monohydrate;Dipyrone;Lombricine;L-Lombricine;Citalopram propionic acid;S-(Hydroxyphenylacetothiohydroximoyl)-L-cysteine;10-Oxabenzodefchrysen-9-one;9H-Pyreno12-bpyran-9-one;Clofop M+ACN+Na;M+2ACN+H;M+H-H2O;M+ACN+Na;M+Na;M+ACN+Na;M+ACN+Na;M+ACN+H Multiple NA;InChIKey=IDPUKCWIGUEADI-UHFFFAOYSA-N;NA;NA;InChIKey=JSYNRZJODZWUKX-UHFFFAOYNA-N;NA;NA;NA 334.0858 79.4 4;4;4;4;4;4;4;4 334.1314_78.3 0 351637.6 953190.4 4250019.2 0 0 0 4510535 0 0 0 0 0 0 5702866.7 0 0 2865038.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6856495.7 0 0 0 59533.2 0 0 0 0 0 0 0 1827053.9 1358747.4 0 0 1899420.7 0 0 0 346913.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316042 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 734274.2 0 0 0 0 4858041.1 8098287.6 619677.8 795094 0 3123160.8 0 0 0 3521712.4 0 1129745 0 0 0 0 1070950.4 0 0 0 0 0 0 0 0 0 5103984.8 535570.8 0 11858277.5 488789 0 0 897788.1 4134009.5 787882.3 3567190.5 0 4090724.7 2960768.5 0 0 0 751525.2 0 0 0 710123.4 963856.4 627312.3 1094274.1 1662663.3 616749.6 0 0 0 0 1050841.6 828522.8 3746997.9 0 0 0 0 6538547.7 481843.6 0 584345.5 0 0 7326483.2 0 968524.1 0 0 0 0 0 0 95361.4 0 0 0 0 0 4821592.7 0 0 0 0 0 0 0 0 0 7035766.4 0 0 6921700.5 0 0 663129.3 951297.2 2281861 382567.1 4723694.5 2019196.8 0 0 0 830355.8 0 0 0 0 0 1102924 0 0 0 0 0 0 0 0 0 391489.5 1161368.7 0 0 0 0 6112261.4 0 7054713.2 0 0 0 0 0 11078698.4 2663767.6 4997168.1 3499256.3 0 563174.7 0 324231.1 719841.1 0 334.1314_78.3 C18503 Furametpyr M+H Unique NA 334.1314 78.3 3 334.141_24.8 0 9810878.4 0 0 2830699.1 3436871.5 6320746 3952188.3 0 0 0 0 5024462.7 0 4361512.9 0 0 0 3655229.1 13370924.9 0 4983952.9 5623228.2 0 4891073.5 0 0 0 5224786.8 0 0 3892742.8 0 0 1486248.7 0 0 3947705.8 5334053.1 5119426.1 0 0 1843341.5 3535070.7 0 2887436.8 0 4033208.3 0 0 0 7669531.7 0 0 7485753.5 6684653.2 0 0 1936894.2 0 0 0 6639334.1 3351173.6 3642044 4259787.1 0 2962127.2 3099780.9 0 3455289.3 0 996175.8 11251553.6 0 0 0 3623332.1 0 0 0 0 0 0 0 0 0 4639229 0 0 4849350.8 0 3767533.9 11304315.7 0 0 0 0 0 5136333.7 0 0 0 0 0 0 0 0 0 0 0 4719397.8 0 0 0 7317765.5 0 0 0 0 0 0 3566003.2 0 0 3583424.2 0 3258626.5 0 0 3382655.6 6470372.8 2730260.5 6067065 2773151.3 4146446.5 0 0 0 0 1017547.9 7965980.9 0 2813981.5 0 3608071.5 0 0 11569184.3 0 0 0 0 0 0 3799603.1 0 1131654.2 983993.9 4299306.5 8393415.7 4603492.1 0 0 0 7442325.6 0 5455064.6 0 2549146.5 3690049.5 0 9953106.6 0 0 0 0 4544974.5 0 3265015.3 0 9155955.3 4335488.7 3915768.1 0 4465421.5 0 0 0 4226694.1 3873952.1 3216179.7 0 0 0 3040581 0 0 0 0 0 0 0 0 5734065.6 0 0 0 3773513.8 0 0 0 0 0 0 1268647.1 5661859.6 0 0 5787127.5 0 3572369.6 0 0 0 9471446.4 0 0 3512956.1 3914220.4 0 2853443.2 0 2995523.4 0 4185051.2 0 8235730.8 0 0 5643009.6 0 0 0 0 0 0 334.141_24.8 C06173;C09550;C09611;C11787 Thebaine;Isothebaine;()-Pronuciferine;Nalorphine M+Na;M+Na;M+Na;M+Na Multiple NA;NA;InChIKey=WUYQEGNOQLRQAQ-UHFFFAOYNA-N;NA 334.141 24.8 2;2;2;2 334.1476_30.1 0 0 3318778.6 1975447.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3452280.2 1826227.3 4135183.3 0 0 0 0 0 0 7658833.2 0 0 0 0 0 0 0 5203484.6 0 0 0 0 0 1228313.3 918188.9 490706.2 1207783.9 1674449 9410566.2 0 0 0 0 0 0 0 0 0 0 0 5615236.7 0 1347954.6 0 0 0 3838755 0 0 2433065.8 2604363.3 0 0 0 0 0 0 0 0 0 0 0 0 0 1453207.6 0 1108058.3 2564274.8 0 0 0 0 1744430.3 2450897.2 1649580.4 4603351.2 340585.3 1322674.9 3329225.1 0 0 1984910.3 0 0 0 4555626.7 0 2981859.1 0 0 0 1922284.8 2592172 0 0 4037874.1 6671130 0 2395944.9 3029273.8 0 0 0 4116751.1 0 0 3260614.8 1381744.5 0 0 4572504.6 2601634.3 0 0 0 940077.7 0 8465559.4 1323096.2 1641446.6 0 4286170.3 2327472.9 2596429.1 2034307.2 1960125.4 1553530 5624353.9 2104870.8 0 0 0 3295823.5 12049491.7 0 0 0 0 0 3091932.7 3894432.4 0 0 3070335.1 0 0 0 0 1862311.5 1795596.3 5000308.9 0 0 0 0 0 2145073.2 0 3076241.9 1928062.6 0 2477098.2 0 0 0 0 0 0 0 0 0 5101951.5 4693898.3 2146255.7 654438.3 4698216.3 1898544 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1566469.5 4277357 0 0 1205771.8 0 0 0 0 7564351.5 0 0 0 0 0 0 0 0 0 0 0 2052387.8 2781177.7 3594071.1 0 334.1476_30.1 C08095 Zanamivir M_[+2] Unique InChIKey=ARAIBEBZBOPLMB-UFGQHTETSA-N 334.1476 30.1 2 334.2375_31 0 7721040.4 0 0 0 0 359961.4 5033273.4 1056953 211712.3 5774117.8 588062.3 463401.4 1110958.5 719202.1 3451384.2 1101249.4 1478191.9 3918202.7 987306.5 1184179.7 1277993.8 999921.6 3714072.1 1085053.9 629881.6 569638.4 3819296.3 988988.1 8765532.2 1559591.2 5222537.1 8242632.2 733645.2 0 6421893.1 4590841 1155926.2 971704 969260.9 1802100.8 1007623.6 577658.7 966960 0 1715353.2 596128.1 1409725.3 840293 1013559.3 6909214.5 7298496.6 0 0 0 367639.6 1650744.5 251531.8 0 864748.7 870987.2 3503513.6 3912611 1141199.9 1416555.4 0 1346133.7 637998.8 1187354.5 4215399.4 4198910.2 2123462.9 6360839.5 1556260.2 0 0 0 0 1207795.3 0 907875.2 1246822.9 0 1559587.6 1499665.7 939441.5 673831.2 493514.2 2767312.2 1301692.4 0 2930863.1 987038.6 537658.8 1046625.5 6126880.3 7892565.6 0 0 0 12232424.7 0 0 1017544.7 1103452.5 1045121.7 1698640.5 615115 2147942.6 2396582.8 622867.2 4784475.3 706335 1187053.8 3359303.3 1108122.3 3650903.7 5167689.5 825643.6 561497.2 2962271.3 5554690.2 884813.7 218201.3 1984242.2 977402.3 0 1270891 2172732.7 468278.1 652802.6 5629086.5 1718450.8 1040318.1 270703.3 2418672.1 2158758.3 0 1650112.7 0 978136.4 0 4528689.3 1293136.1 0 7476757 0 0 6284552.7 7312942.1 0 236753.2 1294602.4 3969802.9 0 744696 1570296.3 412341.5 1088725.5 0 0 550288.5 4007795.9 606166.9 8800014.1 0 1152799.9 3101352.4 5240782.9 1197961.2 1954051.6 3685625.9 1129981.4 0 743938.8 6702387.3 5458669 773457.1 1021915.1 0 944326.5 1206318.7 1672624.9 1519568.2 4985515.1 973613.3 439237.7 603930.8 0 524416.2 980291.9 543599.5 0 3718463.6 877118.6 1974869.3 5212019.4 0 9089484.7 8350872.5 0 0 120569.6 1720083.3 0 0 0 791349.8 1982759.2 2991182.5 0 0 3373364.3 0 1240526.2 1113456.3 1019593.2 940920.7 895221.3 2361493.4 1755438.8 1459537.7 0 0 1616425.6 701724 9667517.3 1725685 801518.5 2805471.4 517641.3 3026187.2 0 899626.8 0 1576774.4 5355731.2 1406180.8 4684215.8 726519.3 1086312.6 0 736089.3 0 0 8694026.7 1449437.7 334.2375_31 - - - - - 334.2375 31 4 334.2954_25.8 1342507.9 2930788.1 0 0 3478511.1 7609005.6 3006896.1 2749202.6 5801220 7765636.7 3321570.7 3851813.8 2547102.3 2183047.4 2570951.3 2630647.3 3698941.1 2967193.2 3553453.2 2997184 3498601.4 5499837.5 2307413.9 1460209 2644473.6 0 9241916.9 4034791.8 3509262.2 3496660.5 1530779.7 3180674.9 4741299.7 1774849.3 2458564.5 1922416.5 2173444.6 3650451.7 1960811.2 2618008.4 3617081.1 3771450.6 4786445 2177145.6 6693870.1 6623502.7 2297138.5 2938556.9 2821074.8 0 5429033.8 5526029.3 0 0 2423966.4 2607729.1 2286849.4 2154828.7 3617686 8267103.8 1377202.5 4531445.3 2819759 2786807.3 1700434.8 4573817.8 1978086.9 2904849.6 5447764.8 2492196.6 2825160.3 3195945.1 3171193.1 2626297 0 0 1895212.7 4994081.5 4444563.2 2692103.4 0 3560225.3 2152241.9 1670984.8 5120097.8 2731316.7 2127734.7 2663287.1 5797479.7 2883032.7 2287912.1 1849165.5 1603358.7 3393316.1 1285069.8 4872048.9 8495418.1 0 0 6051435.3 0 0 6683918.9 5513250.1 6395397.4 4644854.5 1360069.1 2817788.4 5982060.6 4218498.9 4443166.3 4643563.7 2830045.1 2793279.5 2914570.3 2077223.1 3083245.1 1004354.3 4740526.8 3568170.8 999124.4 2992360.3 2742167.4 0 4245062 1897407.5 2783234 3543295.6 3151816.6 3254926.1 942287.9 7009511 4001295 4257025 952223.4 1817668.4 3558802.4 2228671 5381923.6 2151414.9 4412342.3 1549177.9 3892613.4 790498.4 4270641.4 4190208 0 0 4726065.5 5514566.6 0 0 3278703.1 0 4227704.8 1505435.2 3512143.8 2727987.1 2411032.5 3854206.8 2493474.2 2442109.6 1801681.7 2926382.6 0 4408690.1 1947299.1 2709510.9 7596683.7 2270082.7 3000904.3 3302753.6 3980239.3 0 0 1621275.6 4338528.6 3042724.3 3261681.7 3060614.3 9549530.6 3347586.5 2438872.1 2739391.1 5490530.8 2036818.9 2304766.2 2602746.1 1482025.3 2674615.1 1961431 2372765.1 5918824.3 3186407.3 3417766.9 3715515.9 0 0 7896767.1 5260236.4 0 0 2431240.6 7666789.3 2358823.3 4120635.3 5875741 2104378.2 2606631.1 1949232 0 3717465.7 5615171 5803415.4 2581888.6 2844197.7 4900223.5 2307303.3 2302766.6 4922853.8 2895862.6 4363275 0 0 8171836.8 1203177.6 2807931.6 2614232 3366973.6 5462211.4 3431716.7 5409952.3 2605282.2 1158159.4 0 2240845.6 2791945.5 2916265.9 0 3629637.5 1326394.7 2369850.2 3057973.9 0 0 6139739.9 1469401 334.2954_25.8 C08314;C15988;C19622 (9R10R)-Dihydroxyoctadecanoic acid;910-Dihydroxystearic acid;(9S10S)-910-Dihydroxyoctadecanoate;910-Dihydroxystearate M+NH4;M+NH4;M+NH4 Multiple NA;InChIKey=VACHUYIREGFMSP-IRXDYDNUSA-N;NA 334.2954 25.8 2;2;2 334.3104_25.9 12423595.9 5081589.8 0 0 6313773.2 11321999.2 0 0 0 0 0 9978986.5 0 23397106.8 0 0 0 5553157.6 0 0 0 0 3744673.7 3455991.3 0 0 0 0 0 0 0 0 0 4312850.1 0 0 0 12073580.1 0 0 12462165.7 0 0 0 0 0 0 10667610.6 0 0 0 0 0 0 0 0 10654370.6 0 35185786.4 0 0 0 0 3031063.2 0 0 0 0 4350087.3 0 0 0 0 0 0 0 4750466.1 0 6984972.2 5532902.9 22434746.8 5928443.8 4465560.4 3535779.5 0 0 0 0 0 0 3329229.3 0 0 4204551.7 0 0 4361555.7 0 0 0 0 0 0 0 0 0 0 6238334.1 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 4961267.9 0 0 0 0 0 0 0 0 0 0 0 29454979.7 29366943.7 0 0 9222146.9 11286253.6 963665.3 5286187 0 0 0 0 0 0 0 0 0 1265789.9 0 0 0 0 772435.3 0 0 0 0 0 0 0 0 0 0 26061275.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17987798.4 20597920 0 0 0 0 0 1977977.6 12731321.9 0 0 0 0 3816245.1 26779455.3 0 0 3890099.1 0 0 0 0 0 0 0 0 24857275.5 21879684.3 0 996535.3 0 0 0 3593800 0 0 12043407.8 0 0 0 0 1002543.4 0 0 3484843.5 6087490 0 14499414.9 11955540 0 3383794 334.3104_25.9 C14933 17-Propyl-5alpha-androst-2-en-17beta-ol M+NH4 Unique NA 334.3104 25.9 4 334.3313_17.2 5313104.2 1804097.8 0 0 269013.3 0 1271375.2 3437781.1 4072037.9 6986422.6 2504951.4 0 0 7534391.8 1043979 802606.9 2128320.6 550945.1 4242447.5 2032806.4 1775601.4 4375114.1 191919.8 0 2694741.8 0 0 3934502.3 1741764.2 2390687.5 0 2096851.6 3013661.8 0 0 206406.6 0 3992234.2 1272752.4 547871.5 0 1718902.5 1581085.4 1088694.3 3696173.8 0 1442912.6 2343304.6 0 0 0 2762730.5 551343.4 565479.3 0 2142474.2 0 852568.3 0 3140333.7 888147.3 3116961.6 1233022.5 536119.2 1534766.4 2723981.3 1085318.7 511360.8 838607.8 1059665.8 2681307.6 850088.6 1714303.9 1352737.2 0 565056.9 0 2926714.7 3932511.2 1488882.2 13358855.2 2910357.6 2060726.6 547978.8 2141383.8 1266171.3 1014105.1 1682040.6 2777180.3 1301943.1 610075 1322405 551602 1253442.7 766947.1 2740509.5 672608.6 542761.2 495854.7 0 0 0 0 0 4921015.2 2752814.6 182478.1 3934251.9 4815602.9 3964511.7 1053779.9 1697573.2 1418134.5 0 2762378.9 0 2248824.6 554118.6 3079472.8 3588877.5 0 1759452.9 1623774.7 0 1692556.4 0 648669.5 2608514 74153.2 1389495.6 532937.6 6996224 484439.4 2489159.5 123289.7 0 559989.7 0 5683563.3 2301059.2 1179765.7 2156514.8 0 0 2445920.4 2622351.2 0 0 0 0 0 0 1722941.1 0 0 2027994.5 2639945.4 3078937.5 2403363.5 1825380.3 2814060.5 1539866.2 0 1980241.4 0 3480179.6 0 1893489.2 885948.8 2879260.5 5693845.1 2962387 3446010.3 0 0 0 4164632.6 2094651 1708091.6 0 0 2045254.1 0 0 2181859 0 0 1114472.2 0 1093133.5 2532094.4 589250.7 5001999 1926653 960112.4 3169844.8 0 0 0 2956685.8 0 0 823495 2554674.8 0 3231831.1 2162155.1 908651.3 0 1897387.9 0 0 7561151.7 2639974.8 939402.8 2455417.8 3263272.7 263743.3 1594347.6 3788971.5 1351488.7 3772767.5 0 0 0 0 2243790.4 2981854.9 0 2560734.5 2855358.6 0 0 172339.3 0 0 1531327.5 0 0 1628999.3 1398963.1 6193916.5 1429557 0 0 0 2379468.1 334.3313_17.2 C13859 1-O-Hexadecyl-sn-glycerol;1-O-Hexadecylglycerol;Chimyl alcohol;Glycerol hexadecyl ether M+NH4 Unique NA 334.3313 17.2 4 334.6918_57.8 40831984.8 70076733.6 79192859.9 56477274.2 5169968.7 1777416.9 7538912.3 6129228.2 11281190 16963886.4 7034561.8 11460041 3449179.6 11173251.4 9101591.5 7521822.2 47832770.1 8544473.2 11356484.7 9974237.7 54137608.8 6577736.5 6939017.6 10267344.2 8432127.1 79953784.5 76726565 32662100.3 13702442 7309931.9 5858585.8 6597711.3 14780583.6 4481585.8 23723665.7 11158014.6 7327263.9 10980084.1 12131349 7470446.1 4850280.5 7132386.6 9133542.3 2343101.4 6325184.1 11358093.6 8376038.3 4014229 86444705.5 70772062.8 57452045.4 72379249.6 99582889.6 100846930.9 5289558.3 11458534.4 5144139.3 12094417.2 7809028.8 8814811.3 14645811.2 15887607.9 16932855.8 7076372.4 9022714 17562543.9 8408421.2 8838056.2 9741973.3 17647516.9 10660638.1 31204946 8315208.5 7227102.9 57910281.5 87958504.5 9563220.8 14740953.7 7744644 13234357.2 8908707.9 15781923.2 20031835.3 7836722 6228316.5 5836367 9398204.2 9221522.9 10529942.5 9074262.2 11021441.7 5963005.1 21474689.1 8198308.4 8714143.5 6739067.9 15593002.2 48953254.6 50519392 85402888 81219283.6 50631887.1 54054964.9 9536104.2 9906574.3 11678142.4 10193387.1 14459561.5 13863717.6 16544976.8 12681640.1 12137361.9 13878333.3 13805804 13125211.6 10920126 12527997.9 12325807.1 10827776.8 11578837.3 10592446.7 13797605.3 12405231.6 55841533 17239527.4 20072851 0 8931018.1 11748693.3 9863352.2 11086230 11797386.8 20700736.6 14214310.8 12727691.4 14716297.1 13056989.9 0 13954923.9 10381795.3 10233468.4 10660653.9 14164554.3 9879922.2 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9521480.9 20503816.1 17068843.6 21237064.3 22034676.6 10946855 14941691.9 15416194.5 14483608.4 12882354.4 14462043.4 0 12931429.8 12545059.4 12230321.3 16214177.9 17219784.8 33098810.2 15508598.9 12335444.4 9677702.2 8589999.2 2927322.6 14663330.4 335.0178_61.7 - - - - - 335.0178 61.7 4 335.0945_72.5 1272474.8 980099.2 883252.1 1263348.7 1137965.2 1415236.7 1443774 823006.8 1418985.6 1325387.6 753247.5 1010907.5 1079229.3 1092012 1184995.8 739181.6 1222331.4 1279165.5 1621712.8 1411755.3 1100592.7 1434902.5 1337420.3 708199.4 1519890.9 1175515.5 1147180.9 2063949.5 1775048.8 925305.4 1468348.8 1122303.3 1119860 724176.7 1106952.2 1174452 460458.5 1284381.3 1113079.6 914357.7 841114 815395.6 958386.1 1161024.2 1216893.4 1554402.2 832117.5 976005.7 1273052.6 884683.2 667687.8 1255787.9 1372626.5 1428450.1 1101968.2 810905.4 1092540.1 1249231.3 1226627.6 1396702.9 1327237.4 1271723.1 1432815.6 1424257.2 1694434.2 1231384.3 1255460.1 1289045.1 1303772.4 1661542.1 786191.2 1394442.2 916944 983797 985207.3 854006.9 1173257.1 1128861.5 1707710.3 1144376.4 1528138 1422464.2 2012632 515192.2 1089462 716783.3 859638 1410372.4 1194219.1 742828.3 1413373 1163028.9 1346215.2 811820.5 355411 980787.9 854839.6 937434 1005792 1332800.1 1166607.6 970634.1 913446.1 1255987.6 1889296.2 1618084.4 1034335.6 1502059.1 1609074.9 1280085.9 1466735.4 1322750.8 1442410.6 1129968.1 1395811.3 1051209.9 982373.4 825389.4 1345757.9 1267477.8 1500876.8 953259.4 921844.1 947808.5 877905.9 806903.4 1309504.1 698871.7 647908.1 973243.1 668333.8 1228305.9 1331856.7 1089693.2 656992.9 1383009.6 927777.4 0 1204566.6 1364497.6 1086474.1 1113571.2 1470859.4 955670.8 1057931.8 1352379.1 1767931.2 1776905.7 1820614.3 1126580.9 1722128.3 468630.3 1276452.5 717456.1 1519912.9 785140.6 904670.2 1059696.7 1177787.7 1800680 1058223.1 1194496.2 943040.8 922719.9 976814.1 1446572.3 934498.9 901918.3 937826.1 945612.4 930537.8 1006408.6 1098156 1501989.5 686520.4 920034.8 1116497.9 2008519.9 1082760.5 1467113.1 1173446.4 1105478.6 860606.5 945240 1291548 859403.2 1830258.3 1096738.3 1151595.7 903228.2 983627.9 907293.4 1050169.2 1266110.4 1890086.9 1275021.7 1319755.4 1108152 1084656.9 1011471.4 954005 928646.8 893169 1109370.1 1381026.7 1025153.5 1371226.9 1355747.2 1202273 1440421.9 1424724.4 1478390.7 1870163.7 1306995.9 1798605 1370962.2 1214161.8 1595334 754377.7 1189865.4 942912.1 1318415 1118843.3 991917.3 1036306.9 1450676.8 886218.1 1938096 811261.5 1045325.9 1518400.3 1081728.5 746753.2 957625.3 0 843242.6 1320576.1 926669.7 1342575.9 1026077.7 1602779.7 995677.1 706845.9 656260.3 715779 730367.6 1093296.9 335.0945_72.5 C12400 19-Hydroxy-8-O-methyltetrangulol M+H Unique NA 335.0945 72.5 3 335.1253_257.3 15315357.8 18776514.3 8224302.4 23155253.4 14381074.5 17186947.5 13640237.2 20395741.2 27036507.8 10359313.6 16934098.8 24471424.7 29395924.3 13790829.9 13675428.6 11607762.3 9445344.4 12641788.6 21756220.8 20265626.5 12724545.7 16266376 7420525.1 19437215.4 14063463.5 7899069.9 16392609.8 30787140.3 14277999.3 13156802.4 9077860.9 15116258 30586493.3 11425863.4 10099808.8 22836649.6 10972953.7 20823730.9 29663463.8 15471319.9 17085882.3 14043721.9 10278267.8 15608483 17569878.6 25690180.2 9287944.1 6611964 6987410.5 8503682.9 16881826.2 6488885.3 10121119.9 9602654.3 8124508.9 7819993.4 16034361.3 20519723.5 8015106.8 7144746.6 24162578.1 20341063.3 9482706.4 10706615.9 8712132.6 15727177.2 11714913.7 20913920 11175507.8 28562776.2 23767646.1 16298056.3 25435323.2 17819526.7 7886056.1 11322901.2 19286219.6 29219971.3 17545669.4 21928648.3 15069205.4 21125249.3 17234684.5 15504692.1 14267341.2 20932578.7 19045172.8 14249456.6 10839994.2 15206585.8 16408749.8 24060415.6 17283172.3 5299626.8 4441287.4 14071517.5 22912559.6 23286246.4 18395277.8 19023064.2 15043806.5 15479023.7 11203858.1 11419386.7 13424289.2 20205096.2 16269296.1 26172468.1 5612282 12045465.4 3300463.4 22142316.1 17697573 28351341.5 21400352.3 24585079.2 15763716.6 29132108.7 21214071.5 18072979.2 11235495.4 23289500.6 12399161.9 13977979 11811572.2 23938914.1 10778457.4 19751114.3 22545827.1 30869763.2 18002228.7 8282571.2 15497753.1 17637422.3 15627049.3 10150967.3 19241476.3 12341412.7 18818684.9 4498666.9 4594873.6 20799554.1 21880974 16174976.1 22560346.3 17266903.2 8915085.5 10786450.2 11187828.6 7448459 14148410.3 21883387.2 4582413.9 18392171.6 21922811.2 12861728.2 16449650.4 5011998.8 15439479.2 19884585.6 18660733.6 24467847.1 15520510.5 10827527.3 4879992.8 15246945.5 12012489.4 10744781.8 26326142.2 10253082.2 13696827.7 19347536.8 24325795.2 15892729.7 18619001.8 17797167 14330333.2 26967081.2 17732140.6 15293784.5 22597919 23271142.4 7582342.7 20253420.5 20142038.2 7975207.1 33929944.1 12500638.4 23878208.4 23401964 9060523.5 9637275.5 24689435.7 23694194.1 16510098.9 16245550.2 11362238.3 11082142 20109516 11715857.7 15792169.9 13766531.9 25045234.7 10208549.2 17809264.3 24505511.8 21307859.5 21972096.8 27026421.7 15034779.7 14918862 10482391.2 4473463.3 17932774.7 14405805.3 15791182.3 10166108.6 28383892.5 23468038.3 15267351.1 12087350.8 8361128.7 13575180.5 11779697.9 22539869.2 16980672.4 1713132.7 21462206 20598217.4 10988357.2 12094539.2 16749054.7 20888807.5 27310461 12305988.2 24611079.5 23234748.2 22641673.5 27516843.4 16524247.4 23304403.4 8214054.6 13322106.4 13719675.2 12486561.4 8898407.1 16205709.8 335.1253_257.3 C08200 Neostigmine methylsulfate M+H Unique NA 335.1253 257.3 3 335.1254_78.1 6192170.7 5551759.4 4115947.6 4023475 4836326.7 5514127.2 6604850.5 6824933.6 5906867.6 6603932.8 10171975.1 8028243.6 6784773.2 6224197.3 8677796.8 9726948.8 5539501.9 9398407.3 9016461 3950796.5 5041742.7 6481508.3 2669169.3 6995888.1 7849881.2 6830064.2 5330074.4 7970658.2 4728321.7 8335703.5 6044346.1 7547851 1073150.1 3053690.2 7559511.8 9810470.7 4366003 7576052.1 8472731.5 7938523.4 8101358.4 7642971.4 5602922.3 5344104.1 5495803 7096912.9 6630930.5 4002424.1 4606093.4 5369463.4 4377862.6 4943596.2 2835201.9 6231994.4 4378657.9 8199262.7 4288671.6 6644692.4 8260817.3 6516946.8 3621297.9 8874747.8 6733841.1 4842872.6 5588702.9 4310140.5 6505505 6150995.3 6614917 4955134.7 5811909.5 5198809.3 5096977.5 6121048.9 5205844.3 3104679.5 6091905.8 1737949.1 5316397.8 4041111.6 7272442.3 5843404.8 4669512.4 10310913.6 8158754.6 5170810.5 5853314.9 7894304.1 8826633.9 9412854 10091990.8 6642550.4 7491463.9 8032773.4 8680996.1 6472034 5419404.3 7769512.7 5322689.5 3433360.2 4315479 4614281.6 5319430.8 4864745.6 7832950.3 8172884.5 6006208.4 5379503.9 8086059.9 3064854.8 5959275.1 9004993.5 7034854.6 7639243.9 7315503.4 8153215.7 4741566.9 8890349.8 8190413.4 6545731.3 6080738.8 6516420.1 7484729.7 6523033.3 6694843.9 7909441.1 2092013.6 8595501.1 9108634.1 7071900 7801562.2 6413767.2 7059110.9 6444482.6 7888370.7 4912495.6 8685437.9 9931889.1 7913599.3 7134374.1 6542274.7 3255104.3 4094341.6 6326502.5 6683449.3 6369626.2 6326323.1 3002465.7 589239.4 762350.7 3867910.5 6071097.7 6528894.4 6747676.7 6191298.4 4904439.6 8445675.3 4609321.9 8092909.9 4732998.5 6001231.1 5682811.7 6898072.1 6661131.4 8207700.4 6939547.6 8304182.6 9589791.5 6889011.7 7169619 4428235.6 6213631.2 7997058.3 4308955.1 4505124.1 7469300.8 6977003.6 7914881.6 5530507.7 4564055.4 7235648.2 5665080.6 8380129.1 8710208.2 7788505.4 6907057.3 6560589.1 6937714.5 2343726.9 8362932.3 6007044.3 6111718.1 9427165.7 7555587.5 6237334.9 8430216.9 3071608.2 7542832.4 1307276.1 4763233.3 6853977 5135210.2 9073312.5 7461136.9 4896436.8 7658035.2 6351495.5 7823010.1 4132707.9 5360273.9 6418774.5 8059225 6803076.4 4389148.6 5661479.3 8415691.3 4205668.8 6132935.5 8313763.7 8053259.3 7407972.6 7282442.6 3578081.3 2865946.9 8472008.4 4790696.9 5883638.2 6161073.3 8426569.1 5230654.6 7700626.2 6261715.9 8490723.5 7640017.9 11976547.2 5415881.7 7317059.6 7944699.9 5136000 4762328.9 7076046.1 1961427.1 6957906.4 4843744.5 3343840.7 4982940 6858161.8 335.1254_78.1 C08200 Neostigmine methylsulfate M+H Unique NA 335.1254 78.1 3 335.2207_21.3 23970589 131647355.8 137299494 127272897.2 0 0 0 0 729013.9 2710965 148569645.7 0 0 0 0 0 0 0 58258879 644597.4 0 0 0 78676132.1 0 145409759.4 138261981.4 36275097.1 0 152988322.5 0 0 85866683.5 0 0 79488737.9 79284303.5 0 0 0 2408635.2 0 0 0 432296.3 0 0 0 135221151.7 127117486.1 163881749.3 154118705.3 148872577.2 148045392 4208236.9 2484934.6 3414399.5 3323439.2 4281550.6 4661851.3 2483437.3 64906399.5 2386160.3 4112499.2 2413326.2 2539651.5 2416186 3100922.7 5315866.2 4152672.9 64529832.2 4130567.5 2502009.2 4300746.8 165414835.5 160192158 2398269.6 2631889 2453202.9 2491582.4 39032553.8 3650932 2451744.2 3024607.7 5474880.6 2968748.7 5808073.7 4292045.5 2418888 5696310.9 2406916 52723364.1 2674609 2511026.2 2416902.2 2480509.7 4163959.5 153947843.6 147917064.2 173633884.3 154903964.9 150788112.2 151208570.1 6112055 27442.7 0 0 0 734173.4 540559 4209343.3 1712127.5 0 2727450.7 91778242.6 0 80193684.7 98386272.9 3466066.7 3228310.9 2695121.9 113257465.6 2502317.4 146810087.9 0 731792.8 0 2420496.5 58242464.9 1746182.3 0 42034314.8 0 2008691.3 858196.3 39789196 3784318.5 1793535.8 4106535.1 2404023.3 2862679.8 0 2912071 0 0 603664.1 149321587.8 143002895.3 180755537.9 169889245 165185246 119808025.9 2804496.5 55025831.8 442129.3 279618.8 2114255.3 2251873.2 2745094.4 318547.6 3873950.6 1070225.4 43473520.6 2682164 97781188.7 289593 409520.3 1939125.6 65275328.5 1130063.4 3815334.2 3890802 3155316.6 176716365.4 133527614.9 79555880.2 66004379.5 551598.2 421761 839733 10602992.3 287064 1160236 324055.1 5772635.7 1521800.1 292682.8 3549984.9 444037.1 4965919.3 1509513.8 2337895.5 327196 4428706.3 479624.6 991639 154562830.5 114698345.8 185309461.7 179541854 148854309.9 143716748.1 3298601.7 4636033.4 1446516.1 4767969.6 4486093 4396016.9 1464924.8 49585804.1 3042565.8 8352168 3705883.4 4322760.3 1315838.4 4050641.8 3437162.7 1361737.2 5302734.9 1305759 1365345.4 1829627 149337270.3 133655385.1 3109436.9 3416180.5 90585191.8 5379555.9 2539817.8 6627526.9 1461557.3 8249445.1 5197299.3 1309753.8 1476085 4874191.9 3807993.3 2587419 82859310.7 3068750.1 1293101.2 6956723 5059293.2 144659179.1 138125647.1 185593111.5 31751565.4 335.2207_21.3 C05949;C05953;C05954;C05955;C05957;C05958;C09125;C09150;C11876;C14504;C14815;C14913;C15159;C18173 12-Keto-leukotriene B4;12-Keto-LTB4;5-Hydroxy-12-oxo-delta581114-eicosapolyenoic acid;Prostaglandin A2;PGA2;Medullin;Prostaglandin B2;PGB2;Prostaglandin C2;PGC2;Prostaglandin J2;PGJ2;delta-12-Prostaglandin J2;delta-12-PGJ2;Lathyrol;17-Oxogrindelic acid;6beta7beta-Dihydroxykaurenoic acid;ent-6alpha7alpha-Dihydroxykaur-16-en-19-oic acid;Di-n-hexyl phthalate;Dihexyl 12-benzenedicarboxylate;Dihexyl phthalate;56-Epoxytetraene;(7E9E11Z13E)-(5S6S15S)-56-Epoxy-15-hydroxyeicosa-791113-tetraenoic acid;(7E9E11Z13E)-(5S6S15S)-56-Epoxy-15-hydroxyicosa-791113-tetraenoic acid;17beta-Hydroxy-4-oxa-5alpha-androstan-3-one acetate;3beta13-Dihydroxy-16-(hydroxymethylene)-1317-seco-5alpha-androstan-17-oic acid delta-lactone;Resolvin E2;5S18R-Dihydroxy-6E8Z11Z14Z16E-eicosapentaenoic acid M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=SJVWVCVZWMJXOK-NOJHDUNKSA-N;InChIKey=MYHXHCUNDDAEOZ-BMVCOECRSA-N;InChIKey=PRFXRIUZNKLRHM-RYPCXPIFSA-N;InChIKey=CMBOTAQMTNMTBD-VDCLNPBKNA-N;InChIKey=UQOQENZZLBSFKO-POPPZSFYSA-N;InChIKey=TUXFWOHFPFBNEJ-GJGHEGAFSA-N;NA;NA;InChIKey=MXCZWKLLVGCJTB-UHFFFAOYNA-N;NA;NA;NA;NA;NA 335.2207 21.3 2;2;2;2;2;2;2;2;2;2;2;2;2;2 335.8212_61.5 0 15144043.4 2263339 1909075.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2246348.4 2486851.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2122087.3 2129286.4 14119869.2 14546649.4 2090157.5 2273102.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2278676 2228889.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1816434.9 1948715 15558200.8 13747930.2 2370928.1 2378861.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2103714.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2945141.4 2973279.7 17775597.6 12680102.6 2061650 956559.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2630672 1697263.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2910570.5 2563225.6 15828613 14892293.7 2157684.4 2246905.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2449671.5 2863820.7 0 0 0 0 0 0 0 1665031.9 0 0 0 0 0 0 0 0 0 0 0 2315560.1 1934263.1 15019744.5 0 335.8212_61.5 - - - - - 335.8212 61.5 4 335.925_54.4 3587026 2907919.2 1512696.1 616432.5 4592573.8 6343200.5 4104604.9 5867887.1 3739357.4 5813523.1 2147207.6 5816876.8 5220740.7 7775034.6 2115006 4289215.6 4961396.7 7540096.3 4686045 4893103.2 4617824.1 6845029.2 2414098.9 3600888 2862768.7 0 0 4085212 7510075 4276070.6 5589340.9 7186457.6 4271893.7 4826639.3 7623415 4771067 2187325.4 3897838.7 3151037.4 5834028.9 3075658.5 5458325.7 4923647 5677651.8 5017708.4 6188820.6 4455332.9 4582078.7 2313059.6 1996040.4 2713333.9 3521958.6 2305926.4 1651664 5477040.2 4929488.4 5392372.4 5805089 5756560.2 5282240.9 7276453.7 8040421.1 1337289.3 5019049.4 7348068.2 5561820.1 6108436.6 3231766.5 5277358.6 5126875 8368527.1 4948222.4 4723661.9 3257167.9 1811506.1 1012803.4 5166894.9 5520215.3 3617654.2 6143956 3295679.4 5890220.5 6305787.4 3157093.8 3523205.5 4808388.6 4531278.1 5454449.4 5301090.3 4168387.4 4966250.9 3282336.1 2477020.7 4082792 3386282.4 2759544.2 4434332.5 1232538.3 0 2971562.2 2493777.1 1388061.4 0 2870440.6 4917730.6 1256859.6 5930695.2 5081200.7 4100999.2 6597001.1 3738359.1 6423222.9 5634501.1 3840529.4 5415243.5 5127163.3 5032232.8 6471729.3 6100318 2101800.7 3529842.5 4836159.1 6320328.3 0 6161186.7 4350906.5 7705450.9 4513067 1474895.6 5299169.7 4398139.4 5569609.2 5856664.4 5459639.8 4783989.3 4177636.8 5433177 8414633.2 2422600.3 2569584.8 4845611.5 4789891.6 2476419.8 4834187.9 3009809 5113437.4 0 1406502.4 2793697.2 1506412.7 0 3192042.1 6406770.7 2914914.9 4639129.6 4492438.1 3718315.2 4004479.7 3091128.4 4808646.8 5435355.8 5832625.8 4271243.9 3553150.7 6741572.7 7145809 3955317.3 1876856.5 4990556.2 2861937.6 4758989.6 3316656.9 5584009.1 0 180367.1 4991900.4 4806549.4 2920492.6 7958019.5 5625510.6 5405351.5 5112512.1 2054553.8 4967509.6 2486676.6 5718715.6 3478791.5 4218897.2 6751391.3 6435062.6 4930768.5 4350291 7346823.8 6011299.3 5573690.3 6192583.2 3728779.2 0 1439629.3 2918765.5 2001628.2 0 4921638.7 6055756.4 7338053.9 5307955.3 4758864.5 4564649.4 2987179.6 3315741.3 5568128 2643245.5 4581517.7 5288901.2 6406000.2 3470917.8 3774834.2 4173034.6 5218604.4 7766708.5 3148463.7 8426334.5 0 2134707.8 4178011.6 6810736 5598109.6 6361783.6 3093278.3 4205461.7 5433203.9 2020108.3 3635529.2 3645631.6 0 2589619.8 3287040.7 6997416.5 3595761.3 5626362.7 6944824.3 5812069.7 2101026.8 0 2176756.9 2617850.1 3864951.3 335.925_54.4 C13377;C19130 Mercuric chloride;Mercury(II) chloride;Tridiphane M+ACN+Na;M+NH4 Multiple NA;NA 335.925 54.4 4;4 335.9469_58.4 0 0 3123953.5 4293874.5 0 0 2703521.4 1802555.8 5399399.4 0 5558366.4 1600685.8 932491.1 0 2925868.2 1751372.8 1349578.3 0 1769736.7 0 1329829.5 0 3968324 3699863.7 3137522.2 3877118.8 5834549 6589730.4 0 3514398.5 0 0 1842678 1169434.3 0 1850701.3 0 2166724 3133777.4 0 0 0 0 0 0 0 0 0 3684435.1 3648314.1 0 0 4474601.7 5338590.2 1735673.2 0 0 0 0 1079026.3 0 0 0 0 0 0 0 1838474 0 0 0 0 0 1046594.1 4080317.4 5384661.5 1954489.4 0 0 0 0 0 0 2127660.5 0 1548476 0 0 0 2473219.2 0 1633110.5 1446074.7 0 3285651.8 2993084.4 1644209.1 3099578.5 5119756.1 0 0 3827608.5 4796269.6 6688386.3 0 3232774.5 0 0 0 0 0 0 0 0 0 0 0 0 0 2104503.9 2896681.2 0 0 3924360.2 0 950580.1 0 1507435.7 3792807.1 0 3012034.7 0 0 0 0 1499943.9 1769908.8 0 1391617 0 0 0 3604675.9 0 2351231.6 2130744 5160314.1 5183908.3 0 0 4041972.1 0 1898942.4 2215699.3 0 2585408.1 2858093 2848634.4 2580553.4 0 1690583.6 0 1375744.1 1459362.4 0 0 0 5403445.9 2419809.6 0 1758013.8 0 1474772.3 5761925.5 3540987.6 1219908.6 0 3714873.8 0 0 0 0 4306815.3 0 6980672.4 0 4255416.4 2066319 0 0 0 0 0 1458053.4 2351784.5 0 3868685.1 4666083.3 0 0 4831123.3 4744264.9 968031.2 0 0 3479153.2 0 0 1523012.3 0 0 2543523.5 3993749.7 1509880.4 0 3619106 0 0 0 0 0 0 4305827.7 4539064.8 0 0 0 0 2394242 0 0 5262161 0 990245.8 0 2125679.1 1437097.3 1674080.8 1262037 0 0 0 2375872.9 4600020.1 3893482.6 0 0 335.9469_58.4 - - - - - 335.9469 58.4 4 336.1193_90.6 779549.8 523127.6 0 466253.9 518905.9 0 745026.4 391112.2 0 2714953.5 0 0 0 0 0 0 1105495.4 1733051.5 2931902.2 0 0 0 0 0 709194.5 0 0 472539.7 472287.5 1838038.5 0 806002.9 0 0 0 7267573.1 0 953119 0 1430648.3 0 966377.1 0 744089.6 0 2658210.2 747385.7 0 0 0 0 0 0 0 0 0 310929.5 624413.9 4038547.3 875883.3 933343 693524.3 460440 520463.6 619902.3 494584 0 520425.9 484536.7 440825.7 489489.1 1923869.4 479665 579311.7 0 0 0 504898.5 938085.4 655574.4 563649.8 807833.6 599010.9 3551027.3 3398407.5 0 378143.2 362418.6 561706.9 319381.5 731316.6 3258089 692397.6 706260.5 5991776.1 533902.3 472706.4 0 0 0 0 0 0 0 1131397 0 4572272.4 161500.6 2294938.6 131731 576958.5 2940641 2187549 245145.2 110264.2 498457.6 0 0 2680375.3 3627427.9 57974.6 0 1368873.3 0 0 1633147.4 370270 298321.6 43978.5 1850086.3 915376.5 123754.8 2080910.4 171761 1763012.6 2064656.2 1507445.8 0 636795.9 292327.8 1148683.2 361898.8 258050.2 22311.7 1500695.5 263861.1 0 0 0 0 0 0 0 0 186336.3 0 0 136237.7 1369058.9 1134273.6 204958.3 609245 0 2249815.8 0 0 1075762.6 0 0 46490.9 353938.1 0 3188261 0 0 2750478.7 51135.6 1659343.9 1325032.2 2202224.1 389478 0 0 346447.9 153020.4 143425.3 173273 6529683.1 339037.3 1494913.6 183421 2493572.5 1646807.2 822187.6 1347408 0 0 0 0 0 0 0 2779690.5 0 1291118.8 450666.3 1370000.7 950893.6 0 0 331252.8 1267737.8 1667561.4 7340600.5 536755.2 312723.5 200549.4 0 3104809 0 282739.7 1850543.9 0 0 0 1375184.8 55753.9 2025355.5 2653492.4 174090.7 2282098.6 206179 1158436.7 26495.7 0 500427.9 0 2184228.9 0 0 1878498.4 0 110955.6 0 0 0 0 336.1193_90.6 C14343 Trifluralin;26-Dinitro-NN-dipropyl-4-trifluoromethylaniline M+H Unique NA 336.1193 90.6 3 336.1286_23.5 984326.8 1369907.7 969393.6 754920.8 894733.8 1403163.1 1509459.7 945884.8 1414482.7 1452420.6 1175593.8 1207224.7 1397472.1 1784283.4 1914184.3 1302143.2 1414206 965038.3 1538735.6 1254578.2 1894477.1 1555592.2 2075405.1 1568086.7 1077555.7 1230610.7 616393.4 1194855.8 1588043.1 1481387.6 1594233.3 1268632.3 1490830.7 1195175.6 1544373.7 1229948.7 2163692.4 1513015.8 1380271.8 1431248.2 1200209.1 1284625.8 1265114.5 870482.9 1036097 543178.6 1451841.5 1329363.3 1028029.5 824706.1 802277.9 667486.1 698618.8 572923.7 656575.6 1397281.9 1307506.9 1118805.6 1105049.4 1534126.8 1344064.5 1534871.9 1376651.1 1733584.3 1382768.1 1123499.8 1445101.7 1736877.7 1371311.1 1603494.4 1725707.3 1533449.5 676329.2 1858990.3 1121391.1 995729.5 706048.9 1443101.3 1178406.9 1513242.3 1101851.5 1181403.7 1482389.7 1034623.4 1797944.4 1516306.5 1698556.1 1625450.5 1087028.9 1663329.3 1515948.3 1492930.3 1181073.7 1327852.6 953893.4 1404136.2 1339276.1 716685.6 905423.2 1029354.4 681547 513427.1 839135.3 1165505.3 823104.2 1128311.4 1446749.1 1396268.2 1799644.4 1486745.9 1235571.1 874013.1 1194196.7 1486627.2 1592954.8 1148275.5 1492944.5 1374424.1 1237192.9 998120.6 1635354 1498606.1 1256045.7 1087840.4 754402.6 1235817.1 1192612.8 1768029.5 1478770.5 1371757.9 1788120.8 1387991.6 1396218.3 1217649.7 1521948.8 1888329.4 1897451.9 1527931.9 1433246.7 1757007.4 1057419.4 1760832.9 1052877.9 1736388.6 1578093.7 1606018.8 1155990.9 865832.3 791529.8 750168.2 1539410.1 549165.5 1285149.6 1486164.1 986642.1 825856.2 1152418.4 1439667.8 1234302.3 1702571.3 1828186.5 1295663.2 1736800.6 1265899.9 2025168.9 1296408.4 1513144.4 1698218.8 2182718.7 1471488.1 1243016.6 1612232.2 1444129.3 964908.6 869231.2 1085537.9 1281230.4 1351152.7 1683581.2 1302841.3 1334059.5 1386647.6 1243342.6 1193176.1 1257202 1380874.2 1346822.1 1357512.4 1457103 878971.3 940205.6 1401831.7 1288721.9 1056682.4 1514107.1 1235016.7 762338.5 390237.8 984927.5 1090602.3 976861.8 1081622.3 824996.1 1504218.7 1750336.4 1546196.3 987092.5 1151285.9 1094407.3 1577306.1 979216.7 1279246.5 1622792.2 1873446.3 1382721.5 1856728.6 1617700.8 1238733.3 1355128 1521216.2 1440776.8 1377157.4 927327.7 545854.8 1139580.6 1054484.8 938458.2 949440.3 1450710.5 885879.5 1322750.4 1440206.1 789539.9 1456961 992084.9 1354248.7 1277381 1182014.1 1836519.2 1442872.4 1233865 1544032.4 1259821.1 1077051.9 600352.4 754829.2 1295117 336.1286_23.5 C01576;C06856;C06906;C08570;C09176 Etoposide;VP-16;Bromocriptine;Chlorpromazine;Tuliposide B;Eseridine M+2ACN+2H;M+H+NH4;M+NH4;M+ACN+H;M+2Na-H Multiple InChIKey=VJJPUSNTGOMMGY-MRVIYFEKSA-N;InChIKey=OZVBMTJYIDMWIL-AYFBDAFISA-N;InChIKey=ZPEIMTDSQAKGNT-UHFFFAOYSA-N;NA;NA 336.1286 23.5 4;4;4;4;4 336.1286_75.5 1285852.3 622277.7 1372208.6 1031364.9 1630209.8 1456343.7 1060008.4 519857.1 2259954.6 1600560.6 674279.1 617734.5 2124560.4 1033173 690172 1892028.4 1051393.2 1707785.3 1811130.1 1757912.6 1153175.5 1666735.5 1231913.3 1474917.8 1696821 1521687.8 1463214.5 566143 1222472.6 1110319.3 1092096.3 984881.6 1704213.9 1755357.5 880043 1311195.1 1759143.7 1415229.4 1267915.7 495749.6 1470608.9 877666.5 590873.3 960317.5 493174.5 487017.7 1325440.8 411274.5 872398.1 1600319.7 1355419 1379094.9 669406.9 885649.7 2078801.5 1628834.1 768767.7 587000 500258.5 1303594.3 1162109.9 1634985.1 1057645.8 634618.1 694832 1220021.5 1797248.9 758938.2 1467077.4 598026.1 1660921.2 1692461.8 678523.7 746836.3 503811.9 2092710.9 677017.8 772896.3 686048.7 712244.2 800263.5 1200522.8 1442576 1308879.9 1255200.7 1499043.7 1407741.7 1178893 1289252.7 1738539.5 1432269.1 1587669.4 1456316.1 2019024.4 1745796 1820751.2 799940.7 1089156.9 772249.1 567417.7 502610 584926.8 1015877.2 1455650.8 1479775.2 978275.1 1693611.8 874315.1 1309578.2 1111748.1 1184458 860928.1 1707405.2 1483156.6 252748.6 2400474.6 1122770.3 729229.2 1123966.5 1457911.4 2102120.1 1724750.6 1092691 729818.8 1541071.2 1585053.1 420429.3 2126496.9 1071729.1 1371538.1 1725716.4 1233604.3 995392.6 1808088.3 1469584.8 1518983.8 1668193.5 1411570.8 981423.4 748377 2140344 1097525.6 1051965.3 1060861.1 1415451.7 980200.9 874466.7 898234.2 967267.1 856808.5 373887.8 746558 1281545.7 1277516 1166098.6 1392031.4 1697598.4 833480.7 1412767.5 1024985 734091.7 644607.6 1226602.5 1559015.7 1282073.3 1321610.1 1561267.5 1245945.2 1083236.2 1598554.3 1041148.5 660913.5 1131439.7 939159.6 928007.3 1420327 2647546.1 762076.8 2289391.4 1130897.5 820753 1301325.1 1802235.6 1964752.7 1647207.5 1442609.2 931432.8 1370451.6 1139054 1627424.8 1665015 989592.8 697228.1 324613 1160271.4 2066185.5 877866 1094670.5 1544827.7 1442709.5 498926.6 1086626.5 983284.4 1631403.8 922123.1 1765225.2 544675.5 682634.7 1449327.3 579350.2 1690253.6 459037.3 466666.3 1877890.2 1256938.8 1101383.8 780004.4 1711281.7 781165.4 1044722 780207.8 1500130.5 803875.8 465181.9 1594934.3 1113538.8 1478027.5 1290661.4 1711831 1567250.4 1728277.1 1062617.7 1245200.3 2165372.9 648123.5 1134054.1 1825479 1060379.2 1772258.1 537894.3 1216442.5 1137163.6 1502764.6 1316295.2 1655851.6 1584538.8 1775260.6 336.1286_75.5 C01576;C06856;C06906;C08570;C09176 Etoposide;VP-16;Bromocriptine;Chlorpromazine;Tuliposide B;Eseridine M+2ACN+2H;M+H+NH4;M+NH4;M+ACN+H;M+2Na-H Multiple InChIKey=VJJPUSNTGOMMGY-MRVIYFEKSA-N;InChIKey=OZVBMTJYIDMWIL-AYFBDAFISA-N;InChIKey=ZPEIMTDSQAKGNT-UHFFFAOYSA-N;NA;NA 336.1286 75.5 4;4;4;4;4 336.14_131.8 0 0 3700187.5 0 0 900298.7 599930.9 549891.1 951701.8 542859.6 0 513704.2 586824.8 562185.8 1641372.8 1562461.1 636896.1 485685.7 0 740469.6 0 1224423.5 497124.8 0 1356764.9 0 0 677802.5 670438.5 333234.1 534362 751525.1 0 0 409391.4 475794.3 0 2302091.8 533578.6 461634 1014788.5 565063.3 2441319.2 591886.3 486740.2 623440.7 694405.5 508743.6 0 0 0 0 0 0 498905.9 1013105.3 490387.3 637111 955548 933740.5 1166486.4 0 1654995 429535.8 1286685.1 1116678.2 648998.2 974777.2 1179032.3 1663320.8 0 754909.9 305527.8 711382 0 0 451238.8 669380.8 657897.4 698322.2 4207023.6 1071217.7 1727742.5 468786.9 381223.7 569231.5 515222 681114.6 576658.3 652106.1 449562.5 142031.7 1120710.3 570192.2 484774.7 526941.1 1032151.8 0 0 0 0 0 0 838013 703722.9 1002620.2 675199.5 779447.8 615201.2 1080192.3 748570.5 834770 876687.5 572139.3 735932.5 477657.1 1551747.2 0 685579.4 524044.9 468328.2 1420834.5 2679019.5 0 585648.7 451481.3 866718.3 442111.1 0 686486.4 579557.1 3345696.3 743195.2 678821.9 287195.3 1496670 476715.7 3386169 618897 544697.4 515737.4 522591.4 627432.9 492581.7 617381.9 782586.5 0 0 0 0 0 0 0 0 297311.5 0 534587.1 0 300941.1 677679.1 283083.7 2316083.8 0 0 0 644292.4 0 484156 0 159116.4 0 481025.3 1246960.1 0 0 0 0 1518342.8 654261.3 1289474.9 1356304.6 1205932.5 247553.5 316164.4 650605.8 724672.5 1403797.6 0 744721.8 1167207.9 1224227.3 599439.7 2933659.7 732175.7 632637.2 563870.4 0 0 0 0 0 0 706300.8 682078.9 848355.5 952836.2 1025274.7 944534.6 1025816.5 0 680139.6 494193.6 2872505.4 1479525 857184 492003 921772.2 827874.3 2302019.2 679545.7 555028.7 1207567.2 0 0 66662 657508.9 0 861130.1 327491.1 460284.7 668216.3 907708.2 0 1474356 0 0 1370579 723581.3 0 430225.2 749634.4 623374.4 0 0 0 0 0 336.14_131.8 C04540 N4-(Acetyl-beta-D-glucosaminyl)asparagine;N4-(beta-N-Acetyl-D-glucosaminyl)-L-asparagine;1-beta-Aspartyl-N-acetyl-D-glucosaminylamine M+H Unique InChIKey=YTTRPBWEMMPYSW-HRRFRDKFSA-N 336.14 131.8 3 336.1497_106.1 5160080.3 1334414 1875880.8 1725818.8 3457163.5 1844713.1 1866341 1580540.1 1561837.5 1675186.4 1687880.8 1681125 2284377.1 1803979.9 1845074.8 1621986.2 1862110.3 1627436.3 1404738.3 2107078.7 1807036 1844239.4 1943965.3 1765725.3 1895950.3 1466786 1293299.8 2305104.5 2303310 1908643.6 1739585.4 1878159.6 1532085.2 1737350.6 1814644.2 1553018.9 1622319.7 1789887.3 1494038.5 1939666.9 2547758.3 1486761.9 1790404.6 4114024 4019725.5 3911875.4 4676078 4305244.5 1399135.3 1389534 5059172.5 3545513.9 1113423.1 853313.9 2326778.6 2197589.8 2524633.6 2071839.8 3103301.5 2946324.3 2702011 2745050.2 3617231.6 2509891.2 3020955.1 3036254.4 2905167 2972631.6 3838703 3829537.2 1825019.5 1896350.8 2521819.9 3219043.7 2180866.8 0 2757731 4230325.3 2896152.2 2968036.8 2627160.9 5004206.7 4791101.3 2457934.9 2295045.5 2469326.5 1588864.1 2137704.8 1988285.6 1478542.6 1547151.2 1637485.3 1516732.6 1622387.8 2425721.8 2128345.8 2115995.4 565786.7 708795 593432.6 2023922.9 337370.5 563469.4 1542557.7 3273425.9 3215751.2 3371079.7 2748643.2 2912462.3 3957005 3415051.2 3424722.9 3124000.4 2915788.9 3371657.1 2866555.4 1849522.4 1328051.2 1311547.4 1815459.2 1820300.5 1785467.9 1275269.8 1170057.8 2081237.9 2338566.5 3428382.5 1944452.1 1110400.1 1997815.9 1764405.4 1635673.2 2477590.7 1898752.9 2174237.7 547609.1 857183.2 0 985172.2 3387574.2 1552601.4 1075564.3 2109155.6 1596506.8 1902522.2 2672986.5 2515802.2 1781999.9 4864623 3109534.6 2746396.1 303932.6 831873.1 869162.6 4622785.4 162065.2 1755703.1 2146481.4 2356471 3219036.3 2068094.4 2801616.1 1955281.8 1785911.4 1035402.7 2301731.3 2354827.6 2488116.9 1030498 2615157.8 2920550.1 2026226.3 2092679.2 1024564.1 105833.8 2264627.2 2829715.2 2909373.7 2083449 4172936.8 3168724 2328603.5 1153250.2 2936935.5 2477769.4 2519654.1 2272126.6 2027370.6 3818496.8 2565997.9 2382292.7 2931097.6 3058766 1791305.9 1219081.9 1763096.8 1480100.9 0 2003392.4 2603462.6 1272184.1 670802.3 2885591.9 1507759.7 3006676.3 2735598 2780120.7 3381656.4 2944809.9 3265194.8 3435007.5 2805528.2 2587394.6 3599227.6 3482631.6 3446825.9 3034485.4 2506533.2 2470013.8 2515497.8 2824934.7 2727948.5 1273011.2 1810102 4279751.8 2745134.6 2459280.2 3285339.3 2247642.8 2746944.4 1850806.3 1923168.8 1671894.6 1914788.4 0 1778419.4 1494712 1843968.4 1024622.4 1356818.1 1520779.8 567042.6 1876280.6 742475.1 83175.8 330438.9 1478167.3 336.1497_106.1 C09240;C18692 Sempervirine;Tebupirimfos;Tebupirimphos M+ACN+Na;M+NH4 Multiple NA;NA 336.1497 106.1 4;4 336.2236_81.2 2431697.6 1194365.8 1210414.6 1292300.3 0 4064865.9 1718248.6 1264218.9 2060116 1351203.9 1530549.1 1763541.7 1437673.4 1735795.4 1114039 1637248 1935672.8 1174556.8 2115943.7 1758146.1 965223 2288862.1 1130906.5 2103020.8 1592809.8 1532469 1403965.6 297328 3212652.7 1229323.6 2589428.5 1233526.6 967082.9 627443.7 2753133 1327729.1 1930124.5 1280668 2435791 1520704.7 1247310.4 1324202.1 864792.8 2222126.7 1957832.8 2596964.8 832351.8 1944451.8 1384671 1136536.7 1534100.3 2382813.1 1897879.5 1888193.3 1311277.5 1415230.8 1606830 1812581.4 3210815.7 2013370.5 897374.6 3108323.9 1544234.3 1438885.7 3567584.4 2765562.4 1692993.5 1876149 1762808.9 2639701 2338930.4 1466462.4 1290537.9 1575315 3095553.4 1633082.6 1260086.4 2460767.3 1637794 1671724.8 972526.2 1948660.6 1972864.9 909132.7 1805943 1784607 1880315.3 1470214.9 2338481.2 852815.1 1076446.7 776796.1 533506.7 617662.9 924262.5 1844042.9 1270137.4 1061525 772193.9 1665239.1 981251.4 887714.6 1554792.6 1708115.1 1688224.5 1940196.7 1833772.9 1557691.3 704985.1 2402064.2 2391547.3 2147727.8 3226904.2 1302142.6 2074942.2 1164000.6 1174953.1 1217494 1671362.3 1877963.1 1207826.6 2422874 1158674 1322882.4 1491225.1 1579433 1941321.3 1280481.4 817270.8 2069276.2 1493032 1124713.5 2520249.8 1982459.8 1310669.2 1452689.2 1692655.5 0 1494088.3 926848.6 1974185.2 1157819.7 1343426.3 1247107.1 2400293.7 2099177.2 2631253.2 2800276.8 4439086 1497024.6 3322684.2 234509.5 840868.6 1169011.3 2618598.7 614084.3 1002468 1594133 1028377.8 1780447.5 1430734.2 1457487.3 464984.8 1553614.3 2040612 1900439.8 1878430.7 983036.9 2136480 1317908.6 1403831.8 1990858.2 1882353.4 2255076.7 637057.4 1954182.6 1389983.9 2383107.2 2503580 2282966.6 1813227.3 737310.7 989510 2038964.9 2158723 2241473.2 3092684.1 1282892.4 2426103.2 1068046.4 1217281.9 2095137.1 1540388.4 2443125.5 2604027.8 1532159.7 1650397.2 1084119 1115636 1490679 961812.6 702419.2 2308914.7 1483197.6 2224839.2 2488090.7 1507285.1 1448071.9 2450644.1 1678568.7 1985334 1908773 2317752.2 3022696.6 2644006.4 2758001.1 3227709.5 1864325.9 952448 2264467.6 1987520.6 1750649.6 1263717.8 1113740.2 1531685.9 3505891.4 2197840 2287464.1 1384605.9 2000881.1 1736055.6 1043894.7 894488.5 1140639.3 0 1364651.6 1290444.3 1178121.7 1475229 989429.4 1139073.6 1537588.5 1186949.9 693611.7 489117.8 837135.3 1201857.1 336.2236_81.2 C11279 Myristyltrimethylaminium bromide;Tetradecyltrimethylammonium bromide;MTAB M+H Unique NA 336.2236 81.2 3 336.2242_26.9 4635252.8 27536044.1 20444821.8 21312130.7 0 125754.3 198081.4 1223669.7 903306.2 2394144.1 30972232.6 400729.5 247016.5 137088.3 296011.9 439970.8 1233696.1 137092.3 10410020.7 733927 919682.7 1735703.6 195008.5 15829551.9 775370.1 24322656.1 23351583.5 5414591.5 119355.7 32719065 150703.5 136343.9 16590977.3 87425.4 120199.6 20850752.1 14959702.4 1329274.8 445591 220353.4 2336839.7 613547.1 1265795.8 216206.6 142015.5 1718862 471761 1313989.4 23747479.5 19893390 33308544.4 38563468 25074729.4 28446792.6 3676716.4 1429613.7 1013773.4 557353.9 0 1598604.9 563198.7 11118317.3 523430.5 826437 1034632.6 4424150.8 2060997 1836281.4 539236.5 3779768.6 11950272.3 2497232.7 504398.3 1553273.8 27244810.8 23422228.3 3204473.1 3690558.6 2579378.3 1203413.2 5552807.2 888381.4 1570076.7 2142008.5 5224618.1 1380807.9 1751471.5 565744.9 1873395 2235172.9 1119801.6 9134921.5 675607.9 584531.8 1445577.1 1390141 731665.9 27468323 21979126.9 37783814.7 32260978.5 22461271.8 27559757.7 1795655.8 728873.3 649116.8 4323045.5 319149.5 0 5473578 1256557.1 2182088.2 169071.5 2449563.5 18530613.5 0 21589237.6 24202398.5 3439898.4 1433159 186689.2 23509486.4 1451990.9 22083356.3 1226653.2 480986.4 0 3043116.3 13017217.1 303895.2 3553065.9 6781755.1 2241782.4 533440.6 0 4891403.9 1232770.5 0 197161 648950.5 22372.4 0 338556.2 1673249.5 3079085.9 2513337.9 20261580.8 21822517.3 38063133.7 34000507.1 31123041.3 15433637.9 363936.9 9802036.6 254240.1 0 298018.7 1292207.3 892167.1 255697.2 1363019.2 884640.2 8466517.2 1989825.4 19533188.5 1098144.1 1752289.3 918340.4 9236935 801045.1 416009.2 1387479 1157958.5 31353526.4 19170130.4 16553882 9937916.7 1306785.4 5674294.6 0 1045883.5 283817.8 3815631.7 339799.9 870651.2 620887.2 3711837.2 3361443.7 2075207.3 1039905.8 643428.8 968476.6 2260534.4 1826344.4 612159 3624784.2 23744159.4 31156660.3 37614807 34862896.4 22510284.8 24852663.8 1485016.1 2488573 773829.8 1750717.1 1603462.6 0 2467326.8 6986871.1 1740900.5 3339971.6 1059431 779259.7 1714460.4 1471057.7 3739832.4 1020551 1802188.5 3978075.5 3420288.3 0 22459361.5 23335836.8 4025980.9 0 19602710.8 1230698.3 0 2922326.1 2734073.7 298067.6 0 0 0 2012400.3 1073449.7 0 20122707 945772.1 70972 1796495.5 419238.1 21357697.5 23519715.7 39227776.7 3762193.2 336.2242_26.9 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_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2] Multiple InChIKey=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 336.2242 26.9 2;2;2;2;2;2;2;2;2;2;2;2;2;2 336.2379_81.2 0 0 0 0 0 3189487.4 3029081.4 0 3343974.9 2393769.8 0 3105114.3 2373248.7 2489736.6 3016450.3 2194478.9 1208549 2565334.3 0 2919702.1 0 2942714.2 2455775.1 0 2207777.6 0 0 0 3233938 0 3559456.4 2656500.2 0 1676303.2 0 0 0 0 3568917.1 2052318.1 0 2260508.8 1251291.9 2799027.7 2687321.9 0 2685917.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1323656.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2279984 0 0 0 0 0 3223884.7 0 0 0 0 0 2508663.5 0 0 2995807.3 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 2610773.9 0 0 0 0 0 0 0 0 0 0 0 956216.3 0 2314739.7 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 3387615.1 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 2719617 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2662002.6 0 0 0 2391322.3 0 0 0 0 0 0 0 336.2379_81.2 C03962;C04165 (-)-Menthyl O-beta-D-glucoside;()-Neomenthyl O-beta-D-glucoside M+NH4;M+NH4 Multiple InChIKey=GZSDZJZIZBGBON-LCWGFQIINA-N;NA 336.2379 81.2 4;4 336.3262_25.9 58361488.1 36644923 19470685.1 19280672.9 34219435.1 13997684.1 3406205.7 0 0 0 0 4608583.1 35496448.7 172509089.6 0 0 1821570.4 20501204.2 0 0 7637287.3 0 5598926.6 17083433.2 7041612.7 0 42807796.2 0 0 4176336.6 0 0 0 16315774.1 0 0 0 64386478.1 0 8734435.1 93129235.3 3906249.2 0 0 0 0 13137669.8 86376070.1 0 0 21600317 0 23673114.3 0 1301196.8 800772.7 71775517.4 7098372.4 224333753.1 0 0 1226746.8 0 2977930.4 0 10455608.2 526673.7 0 17355129 6544802.7 4930742.7 1195999 0 5662460.1 0 0 15381095 1089053.1 36285220.3 32237973.8 155615145.4 33429408.2 19024807.2 3802291.6 0 0 0 0 0 1074529 9520086.4 0 0 10377313.3 0 0 15244840.1 0 0 2552626.8 9869408.2 16281724.2 0 7445403.5 10799581 0 9100888.8 26019445.9 12095526.1 0 12063769.5 14724271 10995942.5 12388241.8 0 8597550.2 0 7035073.6 8482261.3 0 8092094.2 0 0 12916751.6 8805970.4 7204554.7 0 9203033.9 0 0 7154607.9 0 11553320.2 11133348.4 15553389.5 10312553.8 10105257 0 7381611.2 7305421 0 7448073.2 17793969.5 9085071.9 6877849.9 0 223298134.8 224056444.3 0 0 60301698.7 81125024.8 11061964 40614843 0 3037285.5 0 5548739.7 1593044.8 0 0 0 1651080.9 6763399.6 0 0 0 0 17428774.5 0 4387980.5 2400934.7 0 5570971.9 9163897.9 1861894.4 5784713.6 1301597 0 149708374 0 0 2792492 0 0 1531099.9 0 0 795267.3 0 0 1868409.4 0 0 0 0 154367567.2 169992997.8 9157292.6 4232642.1 0 32562513.6 0 4747304.9 65041295.8 383855.9 0 0 0 8581537.4 135997544.8 0 796514.8 13392164.3 0 0 0 0 0 0 0 0 170049766 169265607.1 0 0 0 0 0 13258129.9 0 0 64426840.1 0 0 0 0 0 0 0 4084051.4 30987450.3 0 46121304.6 46392557 0 7443035.4 336.3262_25.9 - - - - - 336.3262 25.9 4 336.4214_117.8 2069052 3723261.8 3060012.4 4485899.1 2282724 0 2445850.4 2420146.9 0 6540960.9 2273035.7 2430766.3 1891857.7 2156792.5 0 1777985 2115636.1 1770537.8 1839488.4 1935479.3 2176750.7 0 1918661.2 1910420.5 2215170.1 4327316.8 3628200.7 2287633.5 7424075.1 2917186.2 1981001.5 4976814.9 2280998.9 2711930.3 0 2520990.2 2154848.5 2605112.9 2281703.7 3218386.4 5479120.3 0 2336150 1691164.2 2250200.9 1996051.5 2141711.5 1874690.8 3623043.8 3209460.2 8571193.9 10063577.2 2401608.6 0 2161881.9 1988628 2632013.9 2686030.5 3691046.3 1612983.5 2387609.4 3300576 1889731.2 2044571.1 4541415.5 2270551.4 0 1716139.1 2666139.1 2274091.9 2547438.5 2837821.3 2626830.8 2242936.4 6062514.4 3743036.8 2697329.1 1846602.8 1989852.2 1563526.7 2495086.2 2277143.7 1688574.7 3024690.1 2590386.6 2282823 2536112.7 2133431.3 1735139.8 2248395.4 1661579.2 2189673 2002542.2 3362466.1 2824711 2581890.5 2573794.1 6798750.9 5108823.5 3076145.4 7578705.7 3111824.7 6826315.2 4383279.7 2966990.5 3103031.1 2529655.3 2261237.9 4079173.1 2947054.4 1910918.3 3094496.1 1850689.4 2160808.6 1356313.2 2347682.3 1929687.9 2257846.6 2257467.3 2313279.6 2637938.3 2640737.2 1649522.3 5597460.8 2117273.6 2979018.8 0 2265705.6 3067193.2 2152072.8 2536245.6 1856855.6 8169501.8 1974254.8 1881871.1 1825468.2 1909730.4 0 1947222.7 2292300.5 2097223.8 2558743.3 2759109.1 1380714.7 2413072.4 2758812.4 0 2887084.9 2754514.8 7679686.8 1578924.1 3727791.8 0 1897080.7 3064372.2 2778039.7 2759841.4 2582571.8 2197573.6 2152111.3 2357418.3 2490922.2 2351540 2689838.5 1559574.2 1378208.8 0 2380815.8 1727302.9 2116429.9 2901500.3 1459310.2 2419212.8 3494683 4274263.3 2652795.7 2688132 2145930.5 2436176.4 4007369.7 2520444.5 2985625.8 2333467 2789897.6 2750505.5 2922941.1 1929181.6 2494800.4 3035846.1 2890797.3 4018158.1 2270556.6 2160019.5 2465007.7 1718384.6 2399300 3916853.4 4934094.2 9475616 7839822.9 5382643.4 4383668.6 1443965.8 0 2436120.5 2245447.1 3336254 5814256.2 3180851.5 2290329.6 1421105 1853069.8 0 1690665.2 2716741.5 2639077.9 2556956.4 1935312.3 1305101.3 2367136.4 2330899.1 2763991.8 5507613.3 6792016 1752531.8 1882411.7 3347500.9 2007022.7 2020272.6 2644831.8 2731600.8 2155313.2 2395919.6 2627227.7 0 2648993 2444013.1 1335653 2136850.5 1660066 2382411.7 2078774.4 2607331.4 4096497.9 2315346.6 6100477.3 2624636.9 336.4214_117.8 - - - - - 336.4214 117.8 4 336.5862_277.2 0 0 0 0 397907.7 0 0 0 0 0 0 0 0 0 0 0 375590.4 0 0 0 0 0 0 0 0 0 0 522791.3 548205.1 485788.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 569286.2 0 0 0 0 464884.4 852877.7 1035410.6 885204.6 382690.1 614509.4 365846.6 463410.3 463214.6 574855 730970.9 615304.2 1036708.7 562241 828078.1 666526.9 400252.2 455298.6 661161.1 724203.3 0 315356.8 0 378976.4 562850.2 615776.9 406806.3 366573.5 512416.4 465928.5 426964.7 778731.8 1118428.7 308711.8 375266.6 375077.8 459653.5 503614.5 422508.8 0 415926 0 1148910.1 0 345770.3 492450.4 379428.5 311621.6 0 386482.4 0 397977.4 0 518672.6 519497.5 420746.4 433936.5 447350.1 0 493641.7 862751.8 510287.4 871755.7 409235.6 550433.1 0 0 0 129635.2 0 445181.2 0 596336.6 464126.7 0 0 0 343611.4 0 303601 0 0 444047.3 0 0 336463.8 0 0 0 0 473298.6 0 661659.5 0 591158.9 509966.2 618249.3 589673.1 1159107 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 485824.9 0 0 0 0 0 303981 0 786312.6 0 0 0 593345.8 516080.1 623877.3 0 0 0 0 0 0 0 0 535176.7 0 0 0 1172600.1 0 0 0 0 0 0 0 0 0 219524.5 453188.2 585526.7 317119.6 701384.8 564201.8 652833.9 363823.1 574246.9 596015.1 790920.6 600438.1 829198.5 565607 523190.2 593380.8 274740.6 0 93282.9 614442.2 0 0 662015.1 873588.8 0 840105.9 508255.7 283249.9 538771.7 0 0 338261.7 0 0 428889.4 567213.2 0 179089.3 0 0 0 0 0 0 0 336.5862_277.2 C04491;C06018;C20156;C20415 Cyanidin-3-rhamnoglucoside chloride;Cyanidin 3-rutinoside chloride;Keracyanin chloride;dTDP-4-acetamido-46-dideoxy-D-glucose;dTDP-4-acetamido-46-dideoxy-alpha-D-glucose;dTDP-N-acetylviosamine;dTDP-3-acetamido-36-dideoxy-alpha-D-galactopyranose;dTDP-4-acetamido-46-dideoxy-alpha-D-galactose;dTDP-Fuc4NAc M+ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H Multiple NA;NA;NA;NA 336.5862 277.2 4;4;4;4 336.6896_52.4 11691768.4 119121995.1 91417103.1 96436471.2 17605505.9 30532781.3 43002357.8 41446477 24221974.7 30755812.6 39133089 14804291.6 12384648.3 19838634.4 13956017.6 10468502.5 18615228.3 22422908.8 21062456.6 31097296.4 22847706 17436346 20748058.7 24114279.6 21529644.5 118186613.6 104475303.7 18446859.6 31990028.3 24666140.9 50275956.3 17208797.5 32850769.8 12615882.7 188931.1 19461255.5 25002059.3 25126309.3 16739822.8 12697991 8966516 19171323.4 23125320.6 11771650.2 14116416.6 37924555.9 24544824.3 18681187.9 120558003.8 103145719.8 80081939.9 114884667.4 48762909.3 113108739.4 21401266.1 25567272.4 41025568.5 21424445.1 16713398.6 30436178.9 24998346 51848979.3 35850611.2 19897840.6 35718652.7 33385640.8 3694982.7 27937222.8 29254504.9 36495419.6 36481431.9 21463340.9 22494395.8 22817877.9 65961017.5 80378655.1 11720949.4 22671679.9 16965941.6 7987523.2 26029524.7 31496276.9 10331821.6 12714391.1 19348563 24430145.9 19953817.2 15400019.6 32064173.5 0 17030849.6 13429351.5 37515194 15328360.3 16379804.9 20502422.9 35508857.1 89658095.1 76065430.8 186122764 126907803.5 71989539.9 65197520.2 25825191 24279694.3 20882664.1 47479784.7 27271929.5 25154744.2 29566702.3 29766702.7 25874686.5 30344402 30441065.5 24305738.7 21904153.8 24383946.3 22377711 26449319.5 16667950.5 15955275.3 33927928.4 21371123.6 63358100 26432943.4 20562441.4 17334388.9 22876518.4 22358526.5 24335770.4 18384866.2 25478801 33562246.5 30974423.4 12799348.7 23950659.2 23850049.7 0 21663135.9 21837621.6 27070065.1 19108617.7 26515264 18048078 23823300.3 30648681.7 113880646.9 136226913 191632848.4 95679003.7 110758235.8 19884267.4 14775705 17928137.8 20600488.5 9798407 9765322.2 9717286.9 10930869.7 13670396.2 13328260.2 27951956.5 26690820.9 29109886.7 37273602.7 51906112.7 24744067 23144256.2 23594770.9 19876553.1 23826716.8 25514779.8 30483279.9 121381738.7 30107595.6 25596066.8 30381976.2 32297573.7 28015348.4 29650484.7 21952632.8 28800117 21095022.3 24921385 29061548.3 27126428.6 31092567.9 22413215.4 29004978.5 20822773.6 22122439.5 25322134.8 21085441.2 29070292.4 27855802.9 26286207.1 159772134.5 96773565.3 157122771.1 189923651.6 73565566.1 92670670.4 24295955 25748205.8 32340022 26578473 21094924.3 29369543.7 30384863.3 23430496.1 30260267.4 24706148.3 0 33010016.7 31912686.3 23015359.7 26274234.8 19926502.8 25529542.1 30929551 21763049 36768280.8 86852268.7 88052037.6 27067447.4 31980163.8 21296954.1 27845990.8 17972013.1 26158301.6 18895615.2 64464271.6 16556616.6 16222167.3 0 14363456.4 16488457.1 28291487.1 21710358.1 16345601.2 23978594 22977690.8 13626752.2 50242621.4 58722712.2 130260115.7 18059333.7 336.6896_52.4 - - - - - 336.6896 52.4 4 336.8325_56 9829971.2 11034130.4 8609299 9230661.7 11289953 12765087.5 10672594.4 11372135.6 11338488.6 12049261.5 10899141 11194062 12295498 12070816.4 11196247.4 12475822.8 12095996.6 11821437.3 11986280.4 11221132.1 11259091.6 13320626 13217264.2 11317343.6 12486298.8 9227881.9 10039310 10308494.2 12179547.5 13736414.5 11873062.6 13190374.6 11663425.9 12047314.9 11176973.2 11907182.5 11058397 11206832.4 11009650.3 11307657.5 13053985.4 13179991.1 12760032.5 11908095 11243053 11451163.9 12192207 12008369.4 8237333.3 8342692.6 11768615.3 9625584.5 9053215.3 9652701 11348671.5 11645912.8 11167702.3 11704042.3 12311686.6 10823458.7 12601463.2 9708853.6 11321716 10849875.7 11013883.7 11782420.3 13132782.5 12205210.2 12630655.2 10980993.7 10683940.1 11994581.9 11500884.3 12291395.4 9416398 8889042.2 12298772.9 10764202.8 11726672.9 11376402.1 11250946.5 10806685.6 12154074.6 12055921.3 12808458.9 12079578.1 11575141.5 12523706.2 11146841.7 11926388.8 12912731.1 13303088.7 10278244.1 13963237.9 12292156.1 11970814.9 11527758.3 9860169.3 9110566.2 11325313.9 8821482.2 10025097.7 9322830.9 12231512.7 11701914.8 11622951.6 11529942.4 11830107.3 12017569.9 11520402.4 12296083.4 11111886.6 11144788.9 11098777.2 11716796.4 11966355.4 11961292.5 11738565.7 11811062.7 12564207.7 11844813.2 11698252.4 13221969.1 9159405.7 12355598.7 11694497.8 14614202.4 11743824.9 11530080.8 11570581.3 11191455.7 12046224.8 11485418.4 12063410.5 11894230.2 10979768 12221416.9 0 11964692 11651997.1 11794326 13056091.3 11811938.9 12274803.7 11967383.5 11347684.2 8280517.9 8767610.5 8643783.2 7670221.7 9602729.4 7636762.2 11192351.7 11955238.9 9436646.7 12563394.7 11744544.6 11537984.6 11380215.8 12240009.2 12314273 12124187.8 12177226.8 11453469.4 11678058.5 11528625.3 12381668.5 12540408.5 12281470.2 12474719.6 11942262.2 11538886.8 12037518.4 9834405.9 7838700.2 12031761.8 11943839.2 11223395.3 12013903.8 11795840.5 10794020.8 12015647.2 11727465.6 11996201.3 11691687.7 11698376.9 11652717 12139879.4 11952624.8 12024716.3 12069708.1 11986566.9 11791144.2 11726717.6 12068775.9 12478032.8 10590327.9 10023067.7 7993123.2 10152211.5 10128821.8 10395956.7 12630459.9 13249403.3 11313768.6 11162700.5 11744122.6 11734628.2 11883605.2 11368372.2 11613761.9 11940152.9 11657585.3 11653775.3 11433374.9 12001123.4 11658447 11805818.9 11687734.2 11552371.3 12299173.7 11952661.5 9989196.6 10137463.1 11637525.6 12491147.4 12338514.8 11627611.1 11706505.4 11424081.6 11714485.5 10272919.7 12226875.3 11431609.9 12574539.7 12511499.3 11888541.8 11589508.6 11702408.3 12114666.9 11446469.2 12644313.5 12278265.1 10674379.5 10392164.4 4438714.5 11890418 336.8325_56 - - - - - 336.8325 56 4 336.9374_62.8 0 173085.5 0 1205907.5 570944 0 0 984184.7 0 0 0 185305.4 0 214593.3 239911.1 201833.3 0 0 229707.7 232337.2 226870 242278.9 0 0 276695.3 0 0 471360.4 270488.6 0 246578.9 0 257011.2 0 555483.6 183896.6 0 0 0 267551.1 437264 0 514297.7 511569.4 0 0 0 683263.5 319079.8 196254.4 0 0 0 366913.3 1080376.5 107647.5 0 222008.9 560176.7 222179.4 0 202147.6 0 497222.2 0 135470.8 172335.4 592066.4 360664.7 614623.8 0 701932.8 0 0 0 320785.3 0 0 121565.6 146793 0 0 453264.4 307651 132056.6 0 253865.3 0 467949.1 351712.2 908595.8 0 480792.8 203532.2 72737.2 0 0 0 0 0 0 481506.8 64769.5 0 347010.8 0 0 262016.2 609426.9 0 0 489257.5 1273306.8 397198.7 75057.7 394553.7 229084 0 0 92217.6 0 0 0 0 530540.4 0 581461.9 0 0 0 0 0 468688.2 0 385865.5 680136.4 0 0 0 0 446930.2 312181.5 0 0 862551.4 0 0 0 0 212257 0 0 229763.4 0 774319.9 132341.1 0 0 0 0 139965.1 322615.6 0 0 0 0 0 314727.7 0 0 0 435135.1 0 0 0 233377.3 0 0 0 460308.2 204241.5 1307893.6 0 369810 0 0 432279.8 0 0 0 411880 0 0 0 0 0 0 606728.9 0 0 0 915473.7 0 0 0 189382.5 0 0 0 0 0 0 118964.5 625234.1 0 0 0 0 298655.1 0 604962.6 0 0 0 418245.9 0 0 340690.1 0 0 0 0 0 0 343220.6 268915.3 0 0 0 0 0 0 0 0 0 0 0 336.9374_62.8 C18860 Folpet M+ACN+H Unique InChIKey=HKIOYBQGHSTUDB-UHFFFAOYSA-N 336.9374 62.8 4 336.9409_59.2 12730917.3 13027473.9 28769609.9 29565033.1 14982242.3 19026979.9 25018611.1 26933396.1 23838925.1 18771629.3 26315637.9 25688772.2 17140575.3 21389983.6 25350894.7 20265299 20839861.3 19565198.9 21728977 21055800.2 20717503.2 23864487.1 21949377.4 22377300.2 20601877.2 33716505.5 34292486.2 34230122.6 21123438.1 17094149 22002663.2 19047461.7 24514768.3 22090903.7 23200203.7 23863207.6 20753154 22417081.9 27717738.7 17573899.3 12716615.8 19928147.6 18392534.8 15779488.4 16575035.6 21449055.9 14022029.7 12832810.4 31180935.1 30198060.2 7652943.7 8402347.3 33197303 34534098.3 18556722.2 15665765.8 22310685.1 19613174.6 15842659.4 23009658.9 18220583.3 20366947.8 23226158.4 22320312.7 22199865.5 21488690.7 18357573.1 26291006.2 15668571.1 19164136 17892831.1 22701796.7 18697503.5 16711155.1 34455843 33279684 19200765.5 22879092.2 19352647 19450311.8 19651760.7 21789789.7 19757334.4 23843823.5 20195848.8 23538846.8 17394275 18682731.7 20414331.5 26554192.7 23572201.2 17922879 30366541.7 17400719.9 17659499.8 23620126 20780516.6 29086447.1 28260060.6 6543638.6 7420670.9 30657719.8 29540139.5 26593758.9 16788992.1 22572353.8 19190272.6 19161401.3 14981208.1 17153406.8 22134930.7 23395626.5 23271582.9 22514262.6 18086103 18395961.4 19877676 23710291.1 26462753.6 17948224.4 21295003 22503208.4 18148046.7 30387280.3 19306367.4 16671081.3 30638907.7 22756799.5 23099342.4 23053983.9 25097430.9 20296296.6 20319361.8 21695092.5 18073328.9 24204791.2 24890451.7 11541968.5 21801206.6 16265475.8 21455463.2 16722017.5 23077987.9 19974325.7 22596316.4 23296879 36026282.8 35691121.2 7386172.8 6663941.7 31030653 15038462.8 23659201 25657992.9 16203569.9 25004034.8 17622214.5 23084087.5 18506924.1 16577852.7 17600109.6 16877204.2 19657893.1 19119563.3 18418099.8 23718564.7 18189730.4 18999303.2 31153526.3 21421365.1 23147765.7 20831317 23970085.6 31208873.3 20809801.7 20951699.4 16681615.9 27437021.7 22774107.5 20526730 21960325.3 22587641.4 24271203.5 18419420.2 25274050.8 21558525.1 28457374.8 23154069.9 24760796.2 16836880.6 21139647.9 23217773.5 16396377.3 20668937.2 23273534.9 26186941.8 36197897 35479493.3 6244421.5 1667405.3 26113593 25841772.9 21411211.7 19515001.7 28633684.4 25356345.6 22480025.8 25589746.2 28865316 17785723.6 23094985.4 22560500.1 24991378 26533383.2 21339382.1 21680478.3 22684750 19716043.7 17446030.6 24539041.3 18823319.1 21619571.1 29788702.6 27582515.7 19139655.3 20819432 22055047.6 25247019.5 22798107.2 17796262.7 15969966.7 23259767 22583592.5 20578369.1 20166130.3 18453311.4 21029795 29599321.5 22690349.1 18253799 25174479.7 19584184.2 20340336.1 25977285.5 24525743 1386381.8 13901389.1 336.9409_59.2 - - - - - 336.9409 59.2 4 337.0151_67.3 7705196.3 6323054.8 6134438.2 3082367.3 10576004.7 6080883.5 5947462.6 5379694.3 5944715.4 5028737.5 4838771.7 3115639.9 6894388.5 4071749.3 4571475 6198671.9 6900651.6 6274978.4 4125660.1 4414044 4861496 6314158.5 5801381.2 5154987.3 7408016.6 10266871.8 4360815.2 15720060.2 5718886.2 7599907.4 5895523.4 5687912.4 0 5263411.2 7218127 5041340.1 4116829.4 5419742.9 6136651 7250304.5 7768595.9 4743729.4 5903634.5 9355687.3 7361155.3 8287469.7 9507473 9879905.7 10476146.7 4559501.5 6556720.8 4231883.6 6261255.9 8135177.3 7581116.3 6310035.1 5203780.7 5174976.4 7211248.3 5083630 6394996.2 5534195 6315401.1 5321023.5 5756291.1 6923964.8 6583357.4 7217785.5 7461904.5 8184869 7097926.8 5009040 6417199 7670811.5 15533067.3 5207683 7465094.1 6654309.1 6648218.5 7919288.9 10291394.5 6525339.2 10428412.7 5336858.9 8513380.8 4661492.4 7726344.9 4450879.3 6693027.9 5696265.5 5703283.7 7163986.2 0 6825825.9 7857903.1 4816204.1 6169546.3 2244252 4136308.5 2635864.6 4230122 2523604.4 6109467.8 5113828.5 6633863.7 6785031.1 6652342.8 8196985 6039088.1 9253488.1 6145100.9 5723311.8 7428494.9 7600991.6 7673563 5554595.6 5232528.1 2411045.8 5027145.2 5327118.1 6148689.6 7229060.6 5483568.9 9886108.1 6146108 6369571.3 15412218.3 5077287.1 4018980.8 5636324.1 5363278.4 5293259.2 7926074.8 7083853.5 7098917.8 4720644.7 5302073.3 0 6079480.5 10095885.5 8652994.2 6383722.5 8566180.8 6813135.8 7298661.6 6526912.2 11139051.7 5137866.6 2482437.8 4145970.1 5360709.2 2966829.1 4242985.9 5210377.8 7332576.7 4092991 4830794.8 4187458.3 6170978.7 8612372.7 6414609.7 7510824.8 6920829 7161471.4 7984093.6 7988224.6 7845034.2 6774063.7 5281302 7893089.5 6477932.3 6206600.5 6231041.7 9996465.4 5731892 6611152.9 7138159.9 5552118.2 5976309.9 8265000.1 7090749.7 5450570.9 4818042.4 6591810.7 4636791 5618575.8 6601650.8 5964285.6 5628680.5 6889940.8 6287296.4 5033593 5955874.4 5213248.6 6645079.7 5651975.3 19215541.9 8029779.1 9828082.6 3038447.2 5426004.8 4102450 6369679.5 6230636.4 5595054.2 5707595.7 6060503.7 7832684.6 6505400.7 7795927.3 6543510.7 4773680.6 6444546 7971640.5 6380678.2 7020259.2 6608368.1 3384263.6 5858785.5 6757018.9 6667190.8 8128944.7 16362034.2 2739903.4 9890319 6831812.1 8590020.9 6855041.6 4590116.3 6253081.1 4929105.2 4955560.7 6510578.7 5569753.2 0 7397114.6 7962791.8 3094193.4 5068114 7374824.5 6385292.3 7937987.2 6355449.7 4617867.3 11255083.7 8319746.9 5889509.9 337.0151_67.3 C19421 Ethyl selenac M+2H Unique NA 337.0151 67.3 4 337.1035_25.4 1114044.3 11576809.5 1948525 22599964.4 973944.3 1939129.2 1708153.1 1294199.6 21609226.3 1644807.7 1610772.1 2084665.5 2427750.6 1516860.1 3090381.7 2178235.9 1740498.7 1600876.1 2186868.7 2349080 1825611.4 1497244.4 2015954.5 2573201.7 2538340.8 28642835.1 1569025.4 2272067.2 2319309.9 17306922.7 2012292.6 2761846.6 1417414.2 1015008.6 0 2144671 2169026.2 2398445.4 1942174.8 1614510.6 2119068.2 3826173 942332.2 28047460 1563314.6 1219006 1671518.3 972745 14355437.5 1747086.3 2514682 5625580.9 13595231.5 10017217.1 0 0 0 0 9709926 0 10951740.5 9204635 9966009.7 0 0 12422916.8 26291907.2 0 0 0 8351769.9 8657353.6 0 9028562.1 4933967.3 0 0 0 0 0 0 0 0 0 0 0 0 8838890.7 0 7165625.6 31354424.8 0 0 0 11371187.6 0 0 6245479.4 11964051.6 0 12741669.3 935540.1 1185573.6 32058761.5 705377.4 854963.4 761883.3 796550.9 928268.8 1243064.5 0 1113173.5 647149.1 0 10611184.9 1024031.5 1029374.9 904645.1 1124042.8 631162 13966347.5 961220.8 783073.8 20845516.8 1441806.4 1229572.3 32042655.5 819569.6 1127405.3 2289478.6 0 1148106.1 965521.5 861013.7 869371.2 1259420.5 1978309.7 1364358.4 1848958.9 1490694.1 0 1481953.4 959666.3 1335696.7 0 12453719 10958230.5 1885596.8 13543928.4 1429372.4 34367844.6 5860196.5 1533103.5 1574649.4 29404228.6 2697619.5 1862688.6 2608859.3 1624608.6 17579393.3 20288211.6 1737889 1687679.7 1141712.7 2417228.7 0 1766789.5 1686876.3 2104411.5 0 2825290.5 1424133.1 2918915.7 1615827.5 1360209.1 0 0 2171640.5 1595561 1174612.9 1113144.9 1760668.6 1516743.3 1211339.6 1565104.1 0 1282292.2 1419589.7 1227824.3 1530131.5 3009389.9 1288895.6 1706444.7 1592263.6 1579242.8 20051505 1894513.3 1107383.8 1504551.6 3606914.6 9576144.8 7820902.2 13393632.4 11739148.6 338464.7 0 371978.3 13071890.8 0 58105.1 0 96418.4 6323632.9 0 7736675.9 299617.7 0 9036610.2 0 9149451.4 11927155 11395288.8 0 0 2487244.7 0 0 0 1876529.3 226004.6 1206025.6 0 0 0 43297051.7 7896839.1 11910961.3 13427418.5 0 0 0 0 0 5039704.4 7006585.1 4065891.6 133325.1 337.1035_25.4 C00921 Dihydropteroate;78-Dihydropteroate M+Na Unique InChIKey=WBFYVDCHGVNRBH-UHFFFAOYSA-N 337.1035 25.4 4 337.1037_72.2 0 3875980.4 0 0 0 0 4224716.5 4285236.3 0 6033923.2 4948890.7 4563762.7 5216830.4 3733891 7275331.8 3870576.6 3803109 3580761.8 3694745.1 4286734.6 3641359.1 3362956.3 4698936.2 4275137.1 0 3134346.2 4252925.2 1820257.1 3328392.3 0 1952106.7 0 3931112.1 4723997 0 4087964.3 4080742.2 4206607 10522279.8 4135829.5 3113524.1 0 9962976.5 1868875 4366077.1 3893339.5 4997217.5 2929989 2719048.4 0 0 8513105.6 0 0 0 12198441.5 0 0 0 0 16774169 0 16588542.4 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 3829169.4 0 0 0 0 0 0 0 0 1032658.5 0 0 0 1269572.2 1034543.4 547835.1 1365265.8 0 640793.3 0 997799.2 786876.7 0 14465813.4 1314462.3 895768 1508221.4 1308327.7 1129061.8 0 0 990267.9 762401.4 0 961965.5 8401592.2 1208977.3 1627525.4 0 0 1443650.8 0 0 0 1383355.2 0 1292471.8 7131590.5 0 0 1472478.2 6659960.6 0 0 0 22470828.9 23438607.8 0 1008766.3 23512225.2 969242.2 0 905391.3 25989950.1 3747481.2 3913679.7 1293634.2 1284763.6 16199652.3 0 917809.8 0 1357887.9 0 0 0 1293585.2 0 0 0 0 3094537.3 0 820544.3 0 0 4200271.2 1169061.4 0 0 1167596.7 1214753.6 0 1351326.9 0 0 0 0 1160658.8 0 0 1342778.5 1097464.7 0 0 0 0 796930.5 4454953.9 1842001.6 0 0 0 0 0 0 0 0 2049079.8 0 0 0 0 0 0 0 2061454.9 0 3570136.9 0 0 0 7014319.9 4074427.8 0 3909038.1 0 4204194.2 0 0 1948015.9 0 0 31899775.9 0 0 0 0 0 0 0 0 2115252.4 0 0 0 337.1037_72.2 C00921 Dihydropteroate;78-Dihydropteroate M+Na Unique InChIKey=WBFYVDCHGVNRBH-UHFFFAOYSA-N 337.1037 72.2 4 337.1094_77.6 35861954.2 17136966.5 23946828.9 22353993.6 32497054.1 33943231.6 34804266.6 33953990.1 35275362.8 4217163.1 32493667.7 35025299.2 33356738.1 33784614.7 36905754 35159981.8 29497103.9 35105971.2 32950020 33107482.7 33541195.4 34473832.5 31495697.3 33740042.9 34416013.2 21946097.5 20270289.9 32121621.5 35486568.7 26792165.9 34002675.3 30716710.7 31958250.2 29354992.1 44553452.8 30646559.9 33503839.7 37828788.7 35296609.7 33349305.7 35673728.9 29846247.9 31593993.7 30467771.5 32838192.5 35982001.8 31587490.4 28396690.4 19862051.1 19372229.5 17172601.5 19073184.4 21305555.4 20420707.2 31741725.7 31258768.7 31802923.4 31612771 32188279.4 33074278.1 35069445.5 32295888.2 35670317.1 32208068.2 35919629.2 41866954.9 29527496.1 32795571.5 32674830.5 40147661.5 27752062.6 31608090 32808320.9 33466507.6 19353461.8 22148006.8 33832265.1 36590335.7 32387876.6 32174111 33320110.1 37109245.1 57007878.4 32362060.9 33236380.7 28430555.6 29974570.1 31756101.4 34182966.7 27708856.5 37678628.7 28539215.5 27259140.2 31085003.6 29242157.1 31796307 30727475.9 19576434.7 18797341.5 18222595 22197225.7 23581510.9 22626333.2 32608996.2 32457060.9 31222814.8 33073924.3 29433974.5 31548254.5 32938676.2 34505210.2 32848030.1 35532582 32076710.5 31835910.3 29832699.6 31192487.1 29366594.5 30499433.9 29346070.5 28951261.2 33820248.4 30141991.2 23590116.5 32554516.1 28334905.3 74903066.9 29577386.1 28510705.4 29674075.2 29610876.1 28733952.2 33782914.9 32854674.4 30305657.6 28983934.4 31750561.5 35163768.8 30329828 31769405.1 32028511.3 30674534.2 27692042.7 29378721.7 33375797.6 36680476.4 30668596.6 30011979.6 26107799 15040848 35786984.2 8519005.3 29711270.4 25653314.5 38237496.9 27886265.4 28470008.5 27969853.2 25403327.9 33660530 29486174.8 31183318.4 27304985.7 30048088.5 33863674.2 52126100.2 30234726.6 33388855.9 32673464.7 31251443.8 33041542.3 35849188.2 34061838.7 25095819.8 12895773.5 31925534.7 33029497.1 37436355.6 32411447.1 34196011.9 35260920.5 33607663.8 32894718.5 31476582.1 31363179.2 33352109.3 35575124.7 33123734.9 32377504.7 31685263.8 32430053.4 34057696.4 32463754.1 30964390.4 34399202.3 28988296.6 30959901.6 32898509.8 15879967.2 13286850.2 19799532.5 18361220.1 34572826.4 32525079.5 34877011.2 39588539 34514458.4 36330630.1 35116724.5 31472756.2 34138532.7 35232686.2 29132079.9 36798518.2 33969148.9 33233514 36071617.3 35677587.9 32240735.2 34815108.8 35566969 35266823.6 19859776.6 16424517.1 35498063 33149341.5 34573130.5 34539077.1 30831021.4 35572906.5 33511310.1 28713580.1 33427801.5 28438729.4 0 31936331.5 32265897 37449958.2 31836862.1 32851597.2 31788004.4 30917368.9 32048982.1 18706245.5 17755544.9 14559150.7 32096072.2 337.1094_77.6 C10523;C10529;C18363 Psoralidin;Sojagol;Firocoxib M+H;M+H;M+H Multiple InChIKey=YABIJLLNNFURIJ-UHFFFAOYSA-N;InChIKey=GSAVLDZAGYKJSO-UHFFFAOYSA-N;NA 337.1094 77.6 3;3;3 337.1469_89.4 10505021.2 3610519.8 6067648.3 0 8071450.8 2040537.2 14724635.5 14194891.7 24325590.2 2232439.7 2906259.3 4973653.5 10048795.7 8966331.2 6463153.6 2043491.4 6295887.7 11912304.9 15650615.7 2097248.3 2281207.7 7154927.8 7130692.7 14678469.7 2264589.3 3582772.7 1576040.1 19942910.4 20673480.7 16421130.3 21199530.6 16044643.5 10255468.3 11828458.7 17942533.5 12073774.9 15555784 1996978.9 11874793.4 11467839 6510812.3 2022321.3 18472437.1 11793725.7 13389917.5 24199431.6 17003763.6 6754432.4 1582814.4 0 11643522.1 1094607.3 9871744.3 0 822788.2 7173890.8 9338750.2 15710728.9 2959716.6 6426321.8 2806698.2 4155391.4 8591673.3 12105447 11483015.1 6403536.7 15624222 19513210.5 3131513.6 5621907.5 11413395.1 16955916.2 19268713.3 1398498.9 5862924.8 9166469.3 12932540.1 22764249.8 15259630.1 16894153.6 0 5925071.3 13004897.5 399092.8 10492818.8 1367624.1 6480090 24517109.1 21522061.3 18233829.8 6080096.8 0 11274862 7568326.8 11110450.9 18448730.4 16092316.5 7193121.8 0 438266.4 7509624.9 0 4698301.5 427351.8 6479172.3 14990124.8 8547150.9 14463027.9 3112822.6 11990758.6 20519084.5 12656265.2 11939428.1 8664874.7 8564136.9 9251048.5 16084363.9 24882704.9 21965938 7566331.2 734796.3 7981334.2 8706833.8 751033.8 18803807 7816076.3 9420820.2 4967718.3 23519352.4 14419713.1 20503518.9 7541641.8 11774238.1 8736822.6 9360807.8 15059583 21730547.3 2535943.9 15261756.4 14107913.6 7901083.5 14537260.6 475677.3 21186771 7468357.3 7964648.8 2053318.5 2400532.5 2513095.4 0 0 0 9077742.8 7096963.7 3393840.7 10141333.4 0 16896030.5 3671699.8 10664874.3 7522671.3 16864091.4 13277079.7 9818738.6 10477458.8 21130233.5 14232643.6 20463015.6 8776501.2 15560078.9 4208199 9303081.6 22021636.8 0 0 8290687.6 7195395.3 8266770.1 16002075.5 11067881.6 6351689.3 6408897.1 17356602 0 5153992.3 11237355.7 3831914 4973607.9 8889366.6 9965165.9 16422594.4 31901752.7 5423373.3 8929286.2 0 20721515.9 2613807.9 0 0 4789335.7 0 0 23262935 14026959.4 24396257.7 15176041.1 9995983.3 23009517.3 3897241.6 13090824.2 5579722.2 12642510.9 7761518 3118453.5 6495213.1 6287338.7 14821543.3 18607653.8 19040780.5 17018292.5 4366488.4 6069727.4 0 10524614.1 24943009.8 0 10392652.5 9383763.6 0 8594906.3 0 8388136.6 10231502.7 15346173 411594.1 10049492.8 14054501.9 14008691.7 9854259.7 12487697.6 10644762.7 10895735.6 6904462.5 0 0 6869226.7 9659941.2 337.1469_89.4 C02590 Steroid O-sulfate;Phenolic steroid O-sulfate M+H Unique NA 337.1469 89.4 3 337.1531_102.9 39602423.3 15357432.2 16919921 17041772.2 33050676.2 16815553.3 16344493.2 14790423.7 15516169 15877484.8 16127644.9 16351506.1 19834590.1 16775060.5 16535911 14902613.6 16826516.2 16583744.9 13609695 18132494.3 16839688.1 17243864.7 17396351.3 16991018.1 17472386.2 13775228.2 13648443.7 19023733.1 21994308 17184310.5 16630449.1 17547354.8 13688309.5 15420138.8 16824908.7 14545800.8 14305229.3 16459797.7 13970514.1 17542750.7 20932728.6 14332572.5 16481960 32134699.6 28584116.3 29927499.5 35368862 32627382.9 13050814.7 12916010 35440193.3 23492337.5 17796764.4 17307892.2 19004104.3 18631140.3 17570429.3 18990816.3 25317859.5 23680111.5 22374405.9 24245924.9 29200653.9 20499169.1 23897478 27593614 23361650.8 24265785.7 32868423.1 30643126 16767816.2 17380475.3 20762090.4 25391663.6 14701161.5 14673041.2 21094102.4 31684862.8 22793307.7 26066413.9 22758806.6 39235172.1 37305163.6 17775012.8 18811415.8 20154230 15631143.9 19243366.8 18961817.9 12786207.3 14955303.9 14545689.7 14073786.1 14351254.3 18858613.4 18276972 19064526.1 8430233.8 7689102.7 14116717.8 15823367.2 8915054.3 9127361.8 10654832.1 25520710.7 20613180.2 26846455 22497988.7 22274325.3 30278025.3 28021455.2 26847919.8 25148007.1 24859889.2 26620040.2 21263589.6 16188836.4 14778745.2 15036376.3 15650861.6 14610119.2 16348252.9 14130373.9 11225654.9 17648892.2 18499197.4 31898515.2 18635460.1 14162914.1 19752338.7 15662095.1 15304457.5 20146302.7 17875807.1 18360477.3 8396262.6 10738332.9 0 12124176.9 27291400.2 17131793.8 11915999.5 17771851.6 14667573.9 17496051.1 23089687.9 18467534.7 18966951.5 37502966.2 21856189.6 18750067.3 2754469.5 9622044.9 9987025.7 22506639.5 4081868.3 14861120.9 16710654.7 20411183.4 24804643.7 19462248.9 25341408.4 19075371.2 16337714 11983834.9 23101541.1 21697910.3 21794474.2 9661757.9 22075841.9 22554229.2 20031074.9 18918430.6 20568325.1 3913360.6 19890470.3 26344185.3 22052902.9 17629229 33830142.3 25806323.6 20565442.9 13823883.2 22541839.9 23514881.4 21302901.2 21465209.7 19092033.9 31785164.1 23711044.6 20296436.9 25810309.3 25390765 18763687.2 13844516.1 17514353.7 15562132.1 12552735.1 15724726.2 17269284.3 10840250.4 10217850.6 22884238.2 14647563.2 26204529.8 23708976.8 24865311.7 26315336.2 24918548.7 26035341.6 27722649.8 24486665.7 23555127.6 31595651 27432106.6 27285584.9 25216400.3 21515133.8 21434364.7 21972196.6 25567655.8 24255857.1 13339063.7 13010715.3 28840505.6 25253801.4 21140539 24200270.7 19156068.6 23721024.4 17113014.7 17599497.1 14237385.9 17272093.3 0 15951901.8 13460558.8 17838434.7 12545550.6 16323500.8 14758663.4 9956803.9 15266081 6130761.8 5822547.9 10622023.6 14136981 337.1531_102.9 C03032 Cyclopiazonic acid;alpha-Cyclopiazonate;alpha-Cyclopiazonic acid;CPA M+H Unique NA 337.1531 102.9 3 337.1821_87 0 773767.3 0 0 0 0 1023978.4 621689.3 628412 491187.2 1024354.2 591474.4 510751.7 558589.3 791016.8 741926 783728.5 1146372.6 720668.7 866928.7 1364612.2 0 1516659.2 523705.5 914046.9 0 0 500428.1 0 933430.8 1316079 688012.9 413333.4 479607.1 1349095.7 659530.5 507938.9 617752.7 1241156.7 549273.4 567922.4 0 663177.7 0 0 0 0 0 0 0 0 0 0 0 0 638148.9 1345544.3 676014.4 0 1185041.7 557265.3 906830.9 875780 788117.3 0 1226880.9 944860.9 1284208.2 0 1028808.4 504570.9 422521.3 1128649 752233.2 0 0 0 1088773.7 1284154.3 699604.2 0 0 1306559.9 838072.2 656754.6 1104155.5 646751.5 496913.3 561297.7 578563.7 508761.6 0 735606.4 696441.1 1291613.4 339058.2 568553.2 0 0 631316.5 940097.2 0 660321.7 1595963.6 537980.4 662478.1 1121867.1 790695 608155.9 997022.6 1103356.9 585636.2 1824271.5 606359.4 1288591.5 309195.1 588944.5 736099.6 620632.1 685456 443776.5 997166.6 429997.2 549827 1233459.5 914408 0 574375.5 968595.7 949114.6 849022.8 555336.2 773618.4 853116.3 777378.9 602587.2 1092317 0 747179.3 0 749257.7 425332.4 701893.3 614448 767118.7 1076087.1 0 736906.4 0 0 0 0 0 844659.9 0 531410.4 0 0 353205 591813.2 961085.7 640426 336561.3 398462.3 1380252.9 778092.5 662492.8 674627 959074.9 591997.8 0 0 761366.3 800049.8 45501.6 840779.5 721966.7 1250855.5 793149.2 878400.7 1088064.9 0 747966.2 0 881835.4 734632.4 845334.7 1072591 0 0 840114.1 885570.3 0 1036514.8 897689.1 1283295 0 0 531402.5 0 0 412725 1051414 1048437.9 1609839.2 962355.4 859902.1 1060532.1 0 242049.6 454137.4 0 0 0 819701.7 0 0 908820.8 537242.9 1174175.3 1114202.6 1137123.2 0 0 1045613.4 901494 0 741430.9 0 794441.6 950395.1 509350.9 623041.2 587063.4 0 0 518741.6 0 427750.1 711200.5 0 952199.2 702853.7 0 0 0 0 337.1821_87 C09970;C15030;C18476;C20279 Tephrowatsin A;36-Dimethoxyestra-135(10)68-pentaene-17beta-carboxylic acid methyl ester;Metconazole;(2R3R)-3-Methylglutamyl-5-semialdehyde-N6-lysine M+H-H2O;M+H-H2O;M+NH4;M+ACN+Na Multiple NA;NA;NA;NA 337.1821 87 4;4;4;4 337.2355_21.7 627534.3 50964353.5 34536053.9 30574122.9 316168.5 175945.4 1138161.7 459262.7 495051 838310.5 30591601.7 0 0 0 0 0 0 0 6737705.1 2591231.9 0 233087.1 746569.4 12250102.5 0 38466122.5 32942275.4 6002787.8 228353.4 27764881.1 0 1169208.6 15543958.4 0 0 10870662.8 10470783.8 0 0 0 842455.5 0 0 165154.4 0 119863.7 110070.1 866413.2 33336827.7 27707276.7 57070775.6 51647715.6 35756688 35666057.1 1761645 351919.5 363233 439702.1 2387344.9 195363.3 258551.4 14818660.3 164360.3 717150.3 276882.2 1455604.7 852391 976181.1 1803264.7 672148.4 16501404.5 518151.8 882647.7 178976.6 38007721.6 38783217.6 0 151536.7 610604.1 376154.3 5675306.7 2707267.5 145609 183947.6 1178672.8 1540867.2 1051967.9 1105945.7 159742.9 1720555.3 272626.7 5578124.7 350028.2 126908 314002.4 867386.1 1298796.5 29629664.9 33109089.3 54602179.3 54065184.5 31859003.9 32503925.7 826367 610868.5 512356.5 294464.4 501828.9 1621930 953333.4 291867 2029371.2 316084 3063410 15771273.5 322714 9157891.3 16923933.7 879332.4 1229649.3 914559.1 17882451.2 1508815.2 34254503.8 271757.6 947581.1 334803.9 344182.6 8315509.8 389707.1 476650.1 6071642.1 1374334.7 295078.9 490402.4 4669515.1 323951 306071.7 3111834.6 1539568.7 857871.3 422850.2 709795.2 481011.4 563183.5 901075.1 34625128.8 35261146.8 62192420.9 53112275.9 38372249.1 24673581.6 1180965.1 4026595.3 378032.8 361592.6 1044459.1 1809720.3 1305859 685515.5 2001032 1217258 5400723.8 1785165.4 8281384.7 373712.9 641440.2 608097.7 5663588.2 2986533.2 1342816.9 665638.6 797362 39420580.4 28209750.5 6715023.2 6313432.8 609842.6 1146852.2 989852.8 4063980.4 345622.9 0 0 2007800.1 1185306.5 1304927 783391.2 509311.5 1127043.9 1229268.2 1231059.7 0 1280767.4 690068.1 862646.6 36413608.2 39373316.7 58403909.3 56072950.8 33620869.6 31618544.3 1086623 1567765.2 313481.2 451136.3 2014460.1 0 0 6455733.8 1030275.2 3563237.6 1245223.9 1283537.8 0 568586.8 982225.9 547384.8 2710118.1 322013.6 440022 528385 31654615.1 32390184.7 1426952.7 313596.5 8993118.6 1607405.1 289987.5 848658.9 151270.1 1653099.1 2025943.6 246501.2 278404.4 887035.3 1269384.3 0 9358744.8 1425671.4 550921.1 1578784.4 831021.5 28554464 26137916.3 58131127.9 0 337.2355_21.7 C00959;C02165;C04685;C04686;C04822;C04849;C05356;C05965;C05966;C09087;C09175;C14781;C14808;C14810;C14812;C14813;C14820;C14821;C14823 Prostaglandin B1;PGB1;Leukotriene B4;(6Z8E10E14Z)-(5S12R)-512-Dihydroxyeicosa-681014-tetraenoate;(6Z8E10E14Z)-(5S12R)-512-Dihydroxyicosa-681014-tetraenoate;LTB4;(13E)-(15S)-15-Hydroxy-9-oxoprosta-1013-dienoate;Prostaglandin A1;PGA1;(13E)-(15S)-15-Hydroxy-9-oxoprosta-1113-dienoate;Prostaglandin C1;8(R)-HPETE;(5Z9E11Z14Z)-(8R)-8-Hydroperoxyeicosa-591114-tetraenoate;(5Z9E11Z14Z)-(8R)-8-Hydroperoxyicosa-591114-tetraenoate;(5Z9E14Z)-(8xi11R12S)-1112-Epoxy-8-hydroxyicosa-5914-trienoic acid;(5Z9E14Z)-(8xi11R12S)-1112-Epoxy-8-hydroxyicosa-5914-trienoate;Hepoxilin A3;5(S)-HPETE;5(S)-Hydroperoxy-6-trans-81114-cis-eicosatetraenoic acid;(6E8Z11Z14Z)-(5S)-5-Hydroperoxyeicosa-681114-tetraenoate;(6E8Z11Z14Z)-(5S)-5-Hydroperoxyeicosa-681114-tetraenoic acid;(5S6E8Z11Z14Z)-5-Hydroperoxyicosa-681114-tetraenoate;12(S)-HPETE;(5Z8Z10E14Z)-(12S)-12-Hydroperoxyicosa-581014-tetraenoic acid;(5Z8Z10E14Z)-(12S)-12-Hydroperoxyicosa-581014-tetraenoate;12-Hydroperoxyeicosatetraenoate;12-Hydroperoxyicosatetraenoate;12-Hydroperoxyeicosatetraenoic acid;12-Hydroperoxyicosatetraenoic acid;15(S)-HPETE;(5Z8Z11Z13E)-(15S)-15-Hydroperoxyicosa-581113-tetraenoic acid;15-Hydroperoxyeicosatetraenoate;15-Hydroperoxyicosatetraenoate;15-Hydroperoxyeicosatetraenoic acid;15-Hydroperoxyicosatetraenoic acid;(5Z8Z11Z13E)-(15S)-15-Hydroperoxyicosa-581113-tetraenoate;Diterpenoid SP-II;Portulal;15H-1112-EETA;15-Hydroxy-1112-epoxyeicosatrienoic acid;(5Z8Z13E)-(15S)-1112-Epoxy-15-hydroxyeicosa-5813-trienoic acid;(5Z8Z13E)-(15S)-1112-Epoxy-15-hydroxyicosa-5813-trienoic acid;Hepoxilin A3;(5Z9E14Z)-(11S12S)-1112-Epoxy-8-hydroxyeicosa-5914-trienoic acid;(5Z9E14Z)-(11S12S)-1112-Epoxy-8-hydroxyicosa-5914-trienoic acid;Hepoxilin B3;(5Z8Z14Z)-(11S12S)-1112-Epoxy-10-hydroxyeicosa-5814-trienoic acid;(5Z8Z14Z)-(11S12S)-1112-Epoxy-10-hydroxyicosa-5814-trienoic acid;12(R)-HPETE;(5Z8Z10E14Z)-(12R)-12-Hydroperoxyeicosa-581014-tetraenoic acid;(5Z8Z10E14Z)-(12R)-12-Hydroperoxyicosa-581014-tetraenoic acid;11H-1415-EETA;11-Hydroxy-1415-EETA;11-Hydroxy-1415-epoxyeicosatrienoic acid;(5Z8Z12E)-1415-Epoxy-11-hydroxyeicosa-5812-trienoic acid;(5Z8Z12E)-1415-Epoxy-11-hydroxyicosa-5812-trienoic acid;11(R)-HPETE;(5Z8Z12E14Z)-(11R)-Hydroperoxyeicosa-581214-tetraenoic acid;(5Z8Z12E14Z)-(11R)-Hydroperoxyicosa-581214-tetraenoic acid;9(S)-HPETE;(5Z7E11Z14Z)-(9S)-9-Hydroperoxyeicosa-571114-tetraenoic acid;(5Z7E11Z14Z)-(9S)-9-Hydroperoxyicosa-571114-tetraenoic acid;8(S)-HPETE;(5Z9E11Z14Z)-(8S)-8-Hydroperoxyeicosa-591114-tetraenoic acid;(5Z9E11Z14Z)-(8S)-8-Hydroperoxyicosa-591114-tetraenoic acid M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=YBHMPNRDOVPQIN-VSOYFRJCSA-N;InChIKey=VNYSSYRCGWBHLG-AMOLWHMGSA-N;InChIKey=BGKHCLZFGPIKKU-LDDQNKHRSA-N;InChIKey=PUIBPGHAXSCVRF-AVAGBFCCNA-N;NA;NA;InChIKey=JNUUNUQHXIOFDA-JGKLHWIESA-N;InChIKey=ZIOZYRSDNLNNNJ-LQWMCKPYSA-N;InChIKey=BFWYTORDSFIVKP-VAEKSGALSA-N;NA;NA;InChIKey=GELFSVXLSDZDHE-YZSNCDGGSA-N;InChIKey=SGTUOBURCVMACZ-CIQDQOFUSA-N;InChIKey=DWNBPRRXEVJMPO-YZTVQBIISA-N;InChIKey=ZIOZYRSDNLNNNJ-ZYBDYUKJSA-N;InChIKey=WLMZMBKVRPUYIG-LTCHCNGXSA-N;InChIKey=PCGWZQXAGFGRTQ-WXMXURGXSA-N;NA;InChIKey=QQUFCXFFOZDXLA-VYOQERLCSA-N 337.2355 21.7 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 337.2737_27.8 22246824.8 5678840.9 14501109.4 9743955.3 16204821.5 11306246.7 10226021.4 32411515.4 8662152.5 11903041.8 3807828.3 9155367.7 13679963.2 3781029.4 11705166.5 21292002.1 24345797.9 11428884.8 3675022.5 26504174.3 18878848.5 8710123.7 6650187.1 11708316 11539070.8 7693433.6 7293862.3 2445203 7222128 4828005.2 20484527.6 18971197.1 13275711 15760994.6 2210699.3 10981506 12744470.3 10797465.1 9187177.5 16069726.7 4231768.5 7633821.8 12369311.4 21350825.1 10345696.5 9673441.1 27411679 12655161.5 11946566 9498427.8 6253516.6 0 8907802.5 0 19892363.1 6618686.1 4304544.5 7657864.9 4416760.5 6146506.1 7629758 11986748.5 4923426.3 13721061.2 10085360.6 15343381.1 12712752.9 10987895.4 9433591.8 19055723.9 16226081.9 21436380.3 7540197.5 3409132.7 10976929 9536603.5 11137862.3 7434031.6 21626205.4 15343092.2 4223321.6 11788887.4 3908281.5 15861150 6203113.3 13393783.3 10716646.5 15547592.8 7055100.7 22767647.4 7181796.2 8584005.7 9204826.6 2873618.3 15005913.6 24968992.3 30372610.4 14673377.4 12323339.1 7982072 0 9004470.6 10983099.9 7294603.3 22356021.5 18592749.1 11060510.8 11008171.3 16203406.5 14476417.5 9560151.2 10569127.1 10623266.1 9798144.6 9457800.2 8039655.9 14553384.5 10430894.4 12186598.9 9183863 10045404.1 12269038.6 8694564.3 10180604.4 10197934.4 47712340.8 6891722.6 8185499.8 9499275.7 15110432.1 10872890.8 9476596 9540401.4 8445514.9 10902852.2 7315951.8 11942382.2 0 9247212.9 16106018.2 7558191.7 8999328.9 9647526.2 11117995.6 8120361.3 33143581.9 0 0 0 0 0 7582137 15500860.1 5018624.9 3518195.1 5258003.5 8784485.9 11144761.3 9912756.4 14393436.1 5848563.9 10903022.4 8966701 13816596.7 8480583.1 6329412.1 13696239.6 22030623.2 17231026.6 7663514.1 11533096.1 6763443.8 4560332.9 0 14136099.7 5909220.1 14701534.4 11829541.8 26249723.2 6179860.7 6352492.8 5735325.3 18672670.8 7553640.4 24528201.2 6363690.8 15211724.2 5730907.9 14091167.5 7699743.6 11954363.6 7186446.3 30131896.5 24312677.5 17174252.5 7966968 0 0 0 5673718.2 9593407.2 13107279.2 6419838 6777572.3 8605781.5 5350899.5 13510821 14295854.4 4184013.3 4530136.6 11205784.8 16027665.4 6300901 6250680.9 30007267.7 9035803.7 8081861.8 9814705.4 8969695.6 11168638.4 12008265.6 14731263.8 0 0 6021375.4 19408921.9 8287563.3 24756580 15829288.4 27723977.7 12884627.7 24460646 9462608.8 12284882.1 0 14600154.1 6199492.1 21122254.2 5750162.9 15951829.5 10428310.9 9022826.2 8142975.2 7536873.4 8259807.5 8499263.3 22432764.4 337.2737_27.8 C14680;C14977 5beta-Pregnane-3alpha17alpha20alpha-triol;2alpha-(Hydroxymethyl)-17-methyl-5alpha-androstane-3beta17beta-diol M+H;M+H Multiple NA;NA 337.2737 27.8 3;3 337.3294_26.1 11012531.6 0 0 0 8212656.9 0 0 0 0 0 0 0 0 29652063.2 0 0 0 0 0 0 0 0 0 5902736.6 0 0 0 0 0 0 0 0 0 0 0 0 0 13507193.6 0 0 16644086.2 0 0 0 0 0 0 15845383.2 0 0 0 0 0 0 0 0 16848198.9 0 49669174.7 0 0 0 0 0 0 0 0 0 4337443.1 0 0 0 0 0 0 0 5355097.1 0 8660306 7544791 33900983.4 7975688.5 5515510.6 0 0 0 0 0 0 0 0 0 0 3707383.7 0 0 0 0 0 0 0 0 0 0 0 0 0 9161376.3 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 7566514.8 0 0 0 0 0 0 0 0 0 0 0 49624129.6 49071116.5 0 0 9086440.8 12838035.7 0 6104482.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1326750.2 0 0 0 0 0 0 0 0 0 0 35126949.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28151789.8 34897945.8 0 0 0 0 0 0 15652325.3 0 0 0 0 0 34916953.1 0 0 1733301.4 0 0 0 0 0 0 0 0 38926664.1 35282152.9 0 0 0 0 0 2037216.3 0 0 16689364.6 0 0 0 0 0 0 0 0 6901924.6 0 8945983.3 7647123.6 0 0 337.3294_26.1 C15292;C15378 A-Nor-5alpha-cholestan-2-one;B-Norcholesterol;3beta-Hydroxy-B-norcholest-5-ene M+H-2H2O;M+H-2H2O Multiple NA;NA 337.3294 26.1 4;4 337.905_68.3 1854153.4 687987.5 0 0 1066656.2 4545556.1 2874023.6 0 3467359.3 2385453.7 5771389.3 4828876.1 2136589.2 2147339.7 0 2340439.8 0 1957753.2 4860310.6 0 4029553 3746181.8 3694860.5 2159993.6 3301427.9 1141158.5 0 1777987.4 0 0 6740412.7 4341297.3 2343167 2886673.3 3946821.1 1861270.3 3215585.4 2470915.4 0 6436702.6 4982923 2440537.6 4952704.5 1709923.9 5082073.1 8508901.6 3296264.4 3702801.5 1322113.1 1281154.3 0 861014.2 0 925258.9 4150223.3 0 0 2103992.8 5310887.3 0 4116206.3 2637678.2 2074111.5 2306072.9 4306330.3 3892908.2 0 3720264.4 2530732 4388227.1 0 6399136.7 5473373.7 5315025.8 1011929.4 0 2712556.2 5615115.2 2012477.2 2264758.4 952179.4 5235527.3 0 0 4802342.3 2983806.4 3548177.2 2717276 8028558.3 0 0 0 0 5525812.6 0 4496702.5 2606319.3 0 0 886714.1 0 1036845.9 954715.8 0 4408406.8 0 5151661.5 1477938.5 3673795.5 4092119.8 3972514.1 3920215.5 1788836.9 0 2447666.7 2220242.4 5934837.6 1071256.3 6838306.8 6401450 2456559 4026950.5 3317509.2 1201917.5 4220922.9 3339226.7 5000238.1 6960368.9 3054936.4 4167835.3 3885669.3 1349168.9 0 2178807.3 0 0 3712907.9 0 5917483.4 3455866.5 0 3509187.6 2811098.8 0 0 0 1058821.4 1026988.3 0 587600.6 1638585.7 0 0 1320714.7 2134775 1949239.6 4561422.5 0 0 2313422.4 0 0 1666182.3 0 6366207.7 4433602.6 4081922.3 4650991 3240059.6 0 3681808.3 3738126.9 4423316.2 901305.9 0 0 3534914 4643564.1 3614638.1 0 0 1640550.6 5490120.5 0 0 1502060.9 4696231.1 0 2517873.7 6931856.7 3363292.7 0 1099416 0 3362075.9 3357783.8 0 0 0 0 0 0 0 2492364.3 2873215.9 5931866.4 2014388.9 4264134.3 4200632.4 1713571.7 2695228.9 5809316.7 5188285.5 7686283.2 0 2095798.1 6189808.7 3248666.1 2116434.6 5280702.8 2095181.6 0 1278314.1 0 0 0 0 2682510.8 3102334.6 3222039.9 0 0 0 0 619733.1 0 2241311.5 1902310.1 0 0 4817809 0 0 1424645.2 0 1244534.3 1886698.9 337.905_68.3 C03224;C17080;C17099 35-Dibromo-L-tyrosine;35-Dibromo-tyrosine;35-Dibromotyrosine;Aeroplysinin 1 M+H;M+H;M+H Multiple NA;NA;NA 337.905 68.3 3;3;3 337.9229_55.4 4548418.3 3768385.6 0 6551418.1 4230055.7 4839522.9 4681668.4 7100897.8 4045950.5 5597295.4 5629188.1 5499446.4 5200717.3 5363967.5 5212192.6 4088946.6 7722119.9 4675380.1 6059949.1 7735444.5 5207661.3 4657546.2 3361026.6 4331077.5 5545834.6 0 0 4918491.8 6181540.9 4985600.5 6682835.7 6879357.4 5672381.6 5043809.3 7507702.1 5470153.4 3795257 3501116.3 0 4995247.7 3303290.7 5068920.4 4119454.3 3938410.1 5206404.9 4988989 3966455.2 1991652.2 2847744.7 1802665.7 2345538.1 4576653.2 0 0 5357198.1 3334835.7 4135087 3828324.9 4412325.4 6693782.8 5006244.5 7993160.5 6773429.7 5091461.5 7479608.8 4452718.9 0 4018035.8 5124892.8 0 7705853.5 3517571.5 5303187.1 2989995.3 4878883 0 3105326.5 0 3337154.3 5121691.9 6628365.3 5419077.5 5220645.9 6484619.6 3883384.1 4093866.9 0 4440396.9 0 3654310.7 0 0 0 0 3574493.7 0 6830394.2 5232158.7 4300018.5 6432542.2 5195363 0 2474478.6 3944339.4 5140017.6 5143550 5454720.8 4719724.3 2337060 5194704.5 5836059.8 4381570.3 6441834.7 5967896.4 4506671 4060277.7 0 2539798.2 5923672.9 0 4388564.8 5728938.3 4399889.6 3381025.8 5101769.3 5586518.5 9630894.5 0 5321450.2 3817351 4698553.7 3263077.2 4534042.5 5446137.4 4189681.1 5389040.9 3735484.9 0 0 0 5548973.9 5121092.7 4151924.8 0 6521480.6 6195146.6 4632651.6 2768245.8 7665244.9 3658408.8 4023888.4 2941899.3 7523362.8 2022239.3 0 4221399.2 2600915.3 5910274 3939001.2 4674976.4 5314885.2 5100574.8 5188620.8 0 5157524.1 5038985.3 0 3217471.7 4050402.1 0 3441377.9 4271755.5 4324793.6 5588437.7 5415248.5 0 3042901.2 4944140.6 4337853.1 4632628.7 0 3814373.5 5518187.7 5971239.7 7113188.8 6464714.9 4818862.5 5621257.4 6048864.5 5225592.7 4909255.7 8184794.5 7340060.6 6984117.5 4176932.5 4003763.6 6578047.1 0 5514462.1 6303483.3 3817617.7 4649612.2 5376879.2 5066501.6 4112156.7 4108034.3 4884468.4 5352675.9 5187755.5 3521639 0 7394956 4037806 4165666 6084085.5 2137352.6 5560548.4 4829732.2 3235585.4 5208574.9 4613976.9 5451072.5 4350299.5 3608255.8 0 7113322.1 8593669.3 5097346.7 5741463.8 3489451.6 7141505.5 6635933.5 4231479.7 0 0 5159777.1 5709788.4 1860254.9 0 6438606.1 4184075.9 0 0 3440156.4 6068497.8 4208295 5758396.7 337.9229_55.4 - - - - - 337.9229 55.4 4 337.9441_56.8 0 0 5087082.3 0 0 0 0 0 0 0 4584061.6 4051737.2 0 6071286 0 3119439 0 5269559.3 0 0 3250889.1 0 0 2823251.6 0 5264205.6 6523046.8 5333735.2 0 0 0 0 0 4281366.4 0 0 0 0 0 0 0 1494643.8 2921356.6 4145584.1 0 0 0 0 2316607.8 3042715.4 0 0 6405124.5 6270052.7 0 0 3954740.8 2573823.3 3963326.3 0 0 0 0 3473769 0 0 0 4814983.9 0 0 0 3293679.6 0 0 0 0 4221315.8 0 1662883.5 2843560.9 0 5135342.1 0 0 2653157.3 0 0 0 0 3914059.1 0 0 0 0 0 0 0 0 5037901.3 0 0 5673005.8 0 0 0 0 4732473.7 0 0 0 0 5114490.7 1889853.9 0 0 0 0 5479600.5 4909929.1 0 0 4739607.1 3441099 3836626.5 5035825.4 3752876.4 0 0 3863943.9 5373109.3 3402867.4 3191442.9 4317532.4 0 3429370.2 0 5097998.3 0 0 0 0 1731796.2 0 0 0 5420102 0 4052297.8 0 0 0 0 0 4911534 0 1670529.1 3740933.5 0 0 2338141.5 0 0 0 0 5524338 0 0 2738774.1 0 0 4967401.4 2757707.3 3891011.6 0 0 0 0 4398841.6 0 0 0 4907747.3 0 0 0 3317895.8 5493770 0 4558404.1 0 0 0 0 0 4431862.4 1674939.8 0 0 0 0 0 0 0 5905815.4 5942162 0 2917498.7 0 0 0 0 0 0 4187421 0 2354351.4 5058926.5 3939178 0 4921916.8 0 4989231.3 0 0 0 0 0 938949.5 0 3698595.9 0 0 3755265.1 0 0 0 0 4515063.8 0 0 4645297.4 0 0 0 0 0 0 337.9441_56.8 C04264 S-(4-Bromophenyl)-mercaptopyruvate M+ACN+Na Unique NA 337.9441 56.8 4 337.9812_67 31888700.5 54110388.7 37613122.6 35968279.5 30751808.7 36536177.7 38204066.5 48483607.2 26534759.4 26684839.5 27633520.3 24236030.5 33996611.4 32459293.1 33372964.7 32683815.1 38348635.6 37088882.7 25437633.8 46045401.2 34388828 39221426.9 35455292 31450181.6 33098606.2 37099077 37920900.1 21836170.1 52421224.2 30318413.1 40652220.4 50216940.5 31536180.7 22386216.5 34149450 28868847.1 40910908.8 32655936.9 40504915.7 38668454.1 21553993.1 24629532 35641111.5 42395022.3 21596491.9 35293451.8 42048869.7 39013269.1 37362216.1 33638180.5 50483306.6 52971007 40068115 40268143.4 32506498.6 33526500.7 30674451.6 34684559.7 28070400.7 49862610.1 44032521.7 32035309.7 38827502.5 31883930.3 41278512.9 31678723.5 50848179.5 27828552.5 27409163.1 38867343.4 30071987.9 33638150.3 34764345 31293886.9 38397980.8 37749826.1 27258186.6 35926973 46882847 31808320 48896496.5 36524957.6 35069334.1 27498583.1 26440700.5 49220481.4 27745808.8 23939535.1 54040776.7 24196002.2 32902295.7 45365635.1 30985083.6 25514573.4 30119260.5 43749779.4 35159495.8 31083779.7 31045724 45953843 47457645.8 32988172.2 32386987.8 29719048.1 33600818.8 34453386.4 33239521.7 37950823.3 40239177.4 38889277.1 36256584.5 33481156.4 42556548.4 38382953.5 33201727 23146362.9 29758020.7 28771608.3 30260046.9 29905529.6 41697706.4 40314586.9 35985422 32703267.5 31148103.5 35411547 52280101.8 39282169.1 28166048.2 34096558.7 27136670.6 26998859.8 42243560.7 34472681.1 27984522.7 26103595 27577075.5 18199855.1 35674503.3 33537836.9 44121221.2 23910253.3 40993552.4 32990099 43934008.9 50831761.2 41781974.8 41568385.5 61823506 47693769.6 34695737.9 18394677.7 42932042.7 21910436.6 27085282.4 26517367.3 31530155.4 35775439.2 38055461.4 38094339.6 35693825 40803438.6 29599022.6 30302713.6 32724052.1 26931005.6 33643782.2 35470070.3 34569457.7 36163951.8 29434272.8 30819149.6 27144675.4 40316969 24497195.6 32660857.5 41818054.4 47154002.2 32141441.1 40001849.6 39106334 22868247.1 34820650.6 34578300.7 48662277.7 44712486.4 29743092.8 29992056.5 24311150 31919745.7 34720985.7 40137550.4 46377234.5 59234800.7 34515176.6 30025785 37588075.1 35130885.2 49086388.9 52776958.9 31342687.1 31924230 33120957.2 36378223.5 30032820.2 36654891.2 42440917.5 35704899.8 29704094.4 30302714.6 40707509.8 41954647.3 34167696.1 55634401.6 42023792.3 37638572.2 31061037.8 32431672.1 29288484 32672693.1 37433969.8 50908713.1 37595975.3 34681867.6 42332335.2 41835808.3 30695614.2 37753407 31908450.5 38435587.7 44617603.5 36531406.8 25288478.9 27223071.8 14246987.4 31394053.6 28744550.6 41107504.3 25705974.9 32261792.3 32401220.9 48238058.2 31074766.7 30976044.9 27349697.3 43345132.2 24328972.8 337.9812_67 C19533 2255-Tetrachlorobenzidine M+NH4 Unique NA 337.9812 67 4 338.0141_62.1 0 0 0 0 0 0 0 0 3068039.2 16184626.1 0 0 5202129.1 0 0 0 0 0 0 0 0 0 0 0 1848757.1 0 0 0 0 0 0 0 0 0 14124033.9 0 0 0 0 26029597.4 0 2422443.8 0 0 4804583.4 0 2976168.6 0 0 0 0 0 0 0 2834902.5 0 0 0 0 0 0 0 0 0 0 0 0 0 4001791.1 0 0 0 0 3027032.3 0 0 0 0 3729032 3955260 0 3502790.2 29766853.1 0 0 0 0 3768087 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2958649.6 0 0 0 0 0 0 0 22736196.7 0 0 3476343.6 0 0 0 0 24064735.3 0 0 16490498.6 0 0 0 0 0 0 0 0 0 1575448.7 0 0 0 0 0 0 0 3942485.7 1197281 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23303834.9 0 0 0 2051211.1 0 0 0 0 0 0 3120716.6 0 0 0 0 0 0 0 0 0 0 0 1612219.3 0 0 0 20631327.5 1990376.2 0 0 0 0 0 0 0 1955099.1 0 0 0 0 12910730.1 0 0 0 24346875.4 0 0 0 0 3599913.8 0 0 0 0 0 0 0 0 0 2248859.6 0 20725835.5 29009781.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.0141_62.1 C03126 L-Iduronate 2-sulfate M+ACN+Na Unique NA 338.0141 62.1 4 338.0798_70.5 1796318.2 0 1450895.2 820865.1 2205639.4 2232188.6 1656846.3 1102578 1146023.5 6496973.2 1568417.3 1677553.9 927628.5 1414082.5 2093811 552799.4 959449.8 850706.6 953248.9 1233859.6 1819188.5 2454247.6 2417036.7 1100304.9 2604068.9 1042163.3 1077193.8 1475178.6 2973961.9 1857795 1017912.4 1700574.6 861900.6 1312451.2 511264.2 990702.4 1097445.6 2556115.2 1213850.8 1464503.1 1663826.6 1448982.3 2267163.8 4752322.7 2847678.7 4203908.8 5154645 3432035.1 1205018 1169418.6 928479.2 884629.7 612358.9 169815.3 1756951.4 2173961.7 2123414 3598447.4 4201254.7 2487209.2 2198918.6 1154595.1 1621953.6 1203457.7 2078237.7 2291504.7 2089627.1 1825969.8 2858237.8 3891263.7 870316.1 1969411 2827600 4689394.6 652792.3 639393.6 2149313.2 6138622.3 822960.2 2608069.4 1617853.8 3149423.3 2753815.3 940860.8 1956219.2 2881033.8 2553551.4 523065.2 2404003 520135.7 3037812.9 856052.8 596707 3240205.9 2063680.2 749653.5 2443707.5 906929.7 537339.5 655251.1 0 987322 648769.4 2272241 4757753.6 1729887.5 1082050.3 1865165.5 1885677.9 4730361.5 3293195.1 3716363.8 4664544.5 2491556.4 2225789.8 3257520.1 0 382567.1 1245619 2037734.5 1992744.3 1011684.2 1574018.1 210370.7 2468520.3 1387086.3 2850875.1 2288939.5 995795.7 1817167.8 1843224.9 751499 2470280.7 988366.2 2037710.6 1088269.7 867378.9 0 2234654.9 1534741 1089000.6 2645984.4 3358715.4 3721516.2 1678259.9 2213313.8 890522.4 1193115.6 741659.1 967933.6 794145.2 0 1971956.7 415505 3211503.8 1234373.3 643922.2 1255383 1539508.3 3021024.2 3399166.4 1011592 1527557.4 6689206.5 1056026.9 2527628.6 841758.1 1675567.1 1540458.8 4207619.1 2419803.1 2791045.3 1544456.2 817925.3 869376.3 898750.2 1803577 2518092.6 428812.3 4787382.3 1509482.8 2224334.4 1984661.7 3401063.3 979690.5 496752.4 1527726.8 1942605.9 1426811.8 2598102.6 1821720.5 387013.1 376015.6 2173755.7 2047100.8 2427715.5 746874.3 1591342.2 1440207.4 1550044.9 97535.8 113129.8 1514205.2 2136727.5 3140919.4 2511954.9 2562807.2 3990087.6 3705453.2 1777551 3009865.8 2309435.4 2211193.3 1806518.8 1254279.1 4007477.4 4460063.1 1213343.9 2552944.4 236340.7 1289849.6 3914262.3 804267.9 557190.1 3521447.9 3887746 1092352.9 2576675.4 1491762.3 2029338.4 953260.7 615852 2091425.9 2543346 0 946330.7 806636.5 196660.1 875614.3 4198341.5 1834952.7 1862221.4 2116437.1 757166.3 422124.6 381220.5 1378319.2 338.0798_70.5 C02713;C11188;C14001;C14333;C18739 N-Acetylmuramate;N-Acetylmuramic acid;N-Acetyl-D-muramoate;Neburon;Kloben;Sulbactam sodium;Propyzamide;Pronamide;35-Dichloro-N-(11-dimethyl-2-propynyl)benzamide;Enilconazole;Imazalil M+2Na-H;M+ACN+Na;M+2ACN+H;M+2ACN+H;M+ACN+H Multiple InChIKey=MNLRQHMNZILYPY-FTNICRTINA-N;NA;NA;NA;InChIKey=PZBPKYOVPCNPJY-UHFFFAOYNA-N 338.0798 70.5 4;4;4;4;4 338.0932_73.2 3675929.8 843031 1173692.9 1553751.2 1489896.4 0 0 0 0 0 1943495.3 0 1571326 938373.9 0 0 0 2783131.2 1539387.7 0 0 0 0 2725931.1 0 1458206.9 1857531 1591580.6 0 1540073.8 0 1686192.9 1357769.1 0 0 887225.6 1178710.9 0 0 1809972.1 0 0 0 0 4274104.3 0 0 0 662667.1 2128031.3 1595812 1749013.3 1235724.3 2474786.1 446838.3 2106560.5 0 0 597952.3 0 2816113.6 2684266.5 0 1230467.9 3899270.5 668977.5 0 2477518.5 768720.8 1978949 2275767.7 0 0 0 2172102.3 1098828.1 3714798.8 0 2385593.7 0 948811.9 3275806.3 1026936.9 1955755.3 1430488 0 1443786.4 1966957 0 1228112.2 2143063.6 1542577.2 1326786 0 0 3325288.8 295228.1 761249.9 1148495.3 1611672.3 1669250.1 1676393.5 1291470.8 0 0 1522527.8 2326559.2 1016132.3 1221931.1 0 4031061.1 526165.3 0 3200726.4 1385513.7 0 0 1275681.6 1510912.7 2763160.2 0 1260951.6 1520837.9 587924.1 1709709 0 0 0 1478124.7 1340685 2392953.4 1377949.3 0 0 0 804620.1 2582903 0 0 0 0 0 4052628.7 0 2298901.8 1486249.9 2318613.2 1593904.9 4069255.7 1778442.1 3217283.6 0 0 1153424.7 2516149.2 0 1794597.4 447931.8 733277.5 2479053.6 0 0 468527.6 0 1122993.7 3925096.9 3603104 0 1101551.4 0 0 0 0 1588030.2 688543 1591864.3 1232846.9 0 2308348.4 0 2757946.2 2377247.8 0 0 2687499 2622563.3 0 644937.6 2079665.7 0 0 2797409 2612858.5 979883.3 0 0 1757784.2 1154040.2 1895761 1357243.4 1586189.1 2389479.5 0 1497157.1 582648 2394325.3 1591844.4 0 525709.9 1079349.3 0 1833705.5 0 5350087.6 2305581.2 0 2311389.6 2152403.3 0 3078962.9 3268794 0 1144478.3 1678305.2 2800465.1 384014.7 2027778.9 687415.2 0 1698234.7 2009758.9 1430944.3 0 0 0 2270215.3 2134152.6 2369684.4 1376278.3 0 2567380.9 0 336602.4 1437635.8 1276940.6 1961444.7 1140031.5 338.0932_73.2 C20288 N-Sulfonyloxy-PhIP M+NH4 Unique NA 338.0932 73.2 4 338.1127_77.4 3354113.6 1105615.7 2397974.3 2702421.2 3195750.3 3345473.1 3331424 2939295.5 3001461.5 0 3379152.1 4172275.4 3120140.5 2584055 5321947.6 4271202.1 2741875.6 3986218.6 3053105.7 3479795.2 4310620.8 3365875.1 3894344.7 3346167.5 3504628.1 1782304.9 1526444.8 3216965.2 3577176.4 2405327.2 3496678.4 3198465.8 2987507.4 3353602.9 4519035.1 3624703.6 3209339.6 3704688.2 3222000.4 3133087.8 3704250.2 2335703.5 3183621.5 3605107.9 2991775 3714876.3 3004833.2 2783494.5 2139371.7 1843051.5 1172645 1809325.6 1791739.5 3026466.4 2780234.1 3687419.4 2662894.8 3304399.3 3342154.5 3245398.9 3838616.8 4437422.7 3160225.3 2676003 5351615 4245317.2 2294453 3255268.6 3369128 3959981.2 2703811.4 3323706.5 3537626.2 3662484.2 2124505.4 2104371.7 3165069.9 4763346.1 4133578.1 3203312.3 3040522.1 3353578.8 5308531.5 3645452.7 3284459.8 2796356.1 2901629.8 2817189.1 2615911 2622503.3 3533824.7 2480615.8 3096807.7 3549857 3539150.9 3060202.9 2951839.4 1859336.1 1725991.1 1765133.4 2233744.8 3035970.6 2185009.2 3219943.3 3175923.8 3229101 3132372.9 2829269.1 3183410.3 3158742.6 3291937.5 3023632.6 3405637.7 3765716.3 3030661.7 2787942.7 2796784 3611526.7 2743774.6 2683805.7 3134551.8 3256973.5 2839863.9 2286935.9 3067519.1 2935235.7 8531802.8 2842219.2 3428751.1 3663809.7 3407924 3194514.7 3068761.5 3288149.8 3427737.1 2959032.9 3260414.7 0 3059513.1 3409497.6 3314656.4 2711887.2 3181175.5 2790881.4 3115468.4 3420312.3 2953466.9 2942207.7 2294051.1 1728658.9 5148644.3 1169490.5 2981771.1 2469754.2 4074173.8 2728207.6 3008272.4 2544376.5 2521994 3327314.4 2740292 2952503.7 2628509 2847604.3 3172439.3 4249101.6 2938927.3 3401876.4 5592057.1 3057529.8 3070038.6 2985237.6 3519914.6 2284594.1 1860331.3 3765440 3407519.8 3221790.5 2668217.4 3513150.9 5545822.6 3037559 3635006.9 2722007.9 2706216.9 4932943.6 2876392.8 3670183.4 3147867.2 3897943.8 2882550.8 3180371.7 3232337.2 3168493.3 3038257.3 3302218.6 3124244.4 3260580.1 2078949.6 1154555.8 2358865.1 2650355.3 3351767.8 2919570.6 3240834.5 3736593.3 3727712.7 3729936.5 3146689.1 3096242.5 3214986 3428294.1 2175711.9 3686312.7 3510667 3251028.2 3085789.3 2994445.5 2846895.7 3529485.9 3680147.1 3827414.8 1648093.1 1856650.7 3694364.4 3501971.8 5178529.6 3328305.4 5086417.5 3006203.2 2397794.3 2513709.1 3336020.8 2840579.5 0 3145594.7 2383804.4 3690956.9 3310439.3 4072811.1 4725066 3551587.2 2908837.2 2486731.7 2070911.5 1427191 3762838.7 338.1127_77.4 C09222;C11110;C19403 Melosatin B;Imidacloprid;33-Dimethoxybenzidine-44-diisocyanate M+2Na-H;M+2ACN+H;M+ACN+H Multiple NA;InChIKey=YWTYJOPNNQFBPC-UHFFFAOYSA-N;NA 338.1127 77.4 4;4;4 338.1433_77.4 1304379.1 1818368.8 495349.8 0 1364490 1731587.4 0 2060753.8 1299314.4 0 372530 1992034.7 1779031.5 2466057.8 0 0 954475.8 2008967.9 1750961.3 0 0 3053771.8 0 0 2203521.3 519205 0 2060125.6 1435180.2 491161.6 495829.6 1431014.2 940735.4 1157260.3 3488622.8 0 741334.5 2934735.9 2978527.1 1027389.9 1401917.5 1660435.3 1184069 0 2795480.8 2284898.1 1027467 0 1289405.1 0 0 0 527386.8 0 1449627.5 1962686.3 1466929.3 1630551.1 804063.3 2773070.6 2993512.6 0 3144256.5 2118615.8 4009677.8 2422899.4 2045027.1 2011883.4 1113351.9 2076680.1 1315539 0 2054392.2 764759.2 0 846790.5 1467270.9 0 1188597.5 0 896506.6 1738466.8 1869869.9 0 879534.9 971195 1041827.7 1378459.4 1825931.4 1078803.6 1979027.6 1130309.5 3198185.7 0 0 1119972 1109648.3 561261.4 401274.7 922886.4 0 1749078.9 0 1080208.6 1710547.3 2386376.5 931794.2 1171943.8 2601049.5 932335.8 1848932.4 1006116.3 1795301.3 1629247 566566.9 1792569.7 1234050.5 0 2179035.2 1165274.1 0 996863.5 1528597.6 818366.3 877695.9 1259433.2 5471843.7 1564134.6 0 947352.2 2103265.1 0 1675244.6 1924712.4 1774755.5 1251088.5 1227171.2 0 0 0 1367210 1573999.2 0 0 1436652.5 2772080.1 2199006.3 1657883.2 2560078.8 0 0 0 1298768.8 616369.2 0 926255.8 0 1091202 1377122.4 958686.1 2160732.2 1666322.4 1034311.5 0 1320802.9 2830837.2 0 1317791.3 0 1986263.3 0 1092808.5 2670559.8 3750719.5 0 0 1799590 4264656.1 2602967.5 0 1300204.8 1628660.6 1402596.1 1176082.2 1168622.4 0 1403595.2 1251836.4 2142121.6 0 0 0 0 1107220.8 1655886.1 0 1698931.3 1176931.1 640998.6 0 1954398.3 0 2661988.2 1170476.3 916739.4 1709730.4 1172728.2 1909055.3 1860688.9 831967.5 1248134.3 624222.7 2274454.3 0 1556617.5 1900173.6 1813243.7 3845391 1382163.5 0 0 0 1103371 1064061 1766967.9 3051884 0 1926574.7 0 1571416.6 3474009.2 903650.8 0 895739.1 0 0 841940.2 2106655.6 0 0 0 0 0 853550.3 397708.6 0 1405232.4 338.1433_77.4 C07655;C19252 Streptobiosamine;Magenta;Fuchsin;Rosaniline hydrochloride M+H;M+H Multiple NA;NA 338.1433 77.4 3;3 338.1787_85.8 1893626.7 2321142 1864602 2268690.7 3150091 1681617.6 3498271 1198296.6 1157076 1524264.4 3373540.4 1287981.9 1786182.8 2211589.3 1759794.3 926264.3 0 1961865.1 1984002.4 1913105.8 1713651.5 3345941.5 4019821.8 0 1443964.5 1195794.8 1187550.9 2298108 3621389.8 1637225.7 2950297.8 1754377.7 2026873 1552926.7 4498630.9 1003893.9 1298149.8 3192084.8 3749872.6 3105998.6 2815932.7 1902376 2373167.4 2191501.6 2260816.9 3217922.3 3218789.8 2205850.8 1095966.2 758429 2963713 1557385.4 1907477.8 0 2973846.3 3544010.8 3614944.5 2167916.6 3874810.5 2690071.4 1281938.8 4011079.4 3297968.3 2589428.2 1270646.6 2620760.7 1431254.8 2503614.2 2615116.6 3605108.9 1165674.8 1488596 2238626.3 1620317 0 1091302.4 2135776.1 3765047.7 3524641.9 2700412.3 1129375.9 3516390.6 3092101.1 2609996.5 2116312.7 1885373.1 2626491.2 2518732.8 1642697.1 2006499.3 1308852.6 1533760.5 1777687.3 1315435.4 3569322.7 1274646.3 0 1317489.7 1119499.9 1514660.1 2832556 871042.7 0 2083814.2 2899333.8 2279815.1 2603364.3 2912973.6 0 3894620.2 3332962 2906117.7 4266843.3 1562102.4 2747314.1 2796874.3 1684962.3 1571693.8 2555693.8 1363553.8 734554.5 2042223.4 1577984.6 396952.2 2438776.8 2170345.8 0 1880904.4 2473220 3376580.3 1531363 0 0 3755575.9 1748698.6 0 1665462.4 4314348.9 1852106 2072003.2 2836858.7 672668.4 1597106.1 1955229.5 2109445.6 3338928.6 2068596.4 1443878.7 2422912.3 1685998.8 2380954.3 0 1339662.9 1663990.6 2332319.2 1215238.2 1533993.8 1815627.1 1785339.3 1445077.6 1626366.4 1207431.9 1770694.8 1812417.4 1282297.4 2859887.6 2013710.8 1794109.4 0 2251492.3 2008678 1713680.8 2285962.7 5992709 1327822.1 1976175.8 2996038.9 2540658.9 2910477.6 3206685.9 4023796.5 2089135.1 2444536.9 2630468.1 1779092.8 4110294.1 2077632.2 2632176.3 4002831.3 4260312.7 2202719.9 3181509.1 2461591.4 1680927.9 1604677.4 1921932.2 1942409.9 0 1564124.5 1337951.9 2399655.6 2645793.6 3367936.8 2309353 3029628 1988440.7 2036464.3 2953512.5 2499239.7 2280890.4 3428996.5 3809555.2 2424527.1 1995414.4 2192307.6 1351302.2 1726074.5 3722716.8 2050449.5 3405027.6 2201078.6 1081902.3 1223076.9 896288.5 3679190.3 2827924.3 4264864.6 3461005.5 2306617.5 2338375.8 3805125.8 828938.4 2316141.5 1878959.9 0 1476379.9 1735450.6 2773136.8 2297157.7 2541654.7 2725335.4 0 1557314.4 1287845.7 391456.9 738780.9 2789380.5 338.1787_85.8 C02890;C09341;C09446;C09671;C20770 Tetrahydropalmatine;(S)-Tetrahydropalmatine;(-)-Argemonine;Argemonine;Glaucine;Xylopinine;Norcoralydine;N-Methylpavine M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O Multiple NA;NA;NA;NA;NA 338.1787 85.8 4;4;4;4;4 338.2319_25.6 2793667.3 0 0 0 0 18067640.7 5264490.9 2508425 12172741.6 16669153.7 2979375.5 17192268.6 7800105.2 4913865.3 4827849.9 4849403.3 0 14772963.2 3754593.2 4783828.2 0 17015514.7 4104060.5 0 4910672.9 3461400.2 6708464.5 3004340.7 23873489.1 0 3548543.2 1972169.4 15341178.1 7041992.6 4529197.8 6657081.4 4852125.3 12688211.3 5440026.9 8012464.8 0 12351199 5893305.6 4081588.7 5199811.8 17951411.6 4258872.8 8337941.2 2170758.8 0 939557.5 0 0 0 4654853.9 2865238.3 5689683.3 2120390.1 10763521.4 15975018.2 3424032.2 11626315.4 3603867 9486543.2 7714221.5 18934820 7539191.1 10788134.1 10141266.5 7154236.4 4103771 5732368.5 3851767.7 3976984.8 0 1320517.5 11014650.3 11896509.2 11745476.4 12570211.3 12001250.8 11718453.5 24038806 6207753.8 5206507.7 2665841.6 4121169.1 7140492.7 18716583.8 10306238.6 9629861 2173116.4 5791011.4 4401274.1 355141.2 3774228.4 0 3264388.3 0 0 0 8004666.8 0 5927291.9 8671419.9 7815833.9 8930360.8 0 10828537.8 8286714 17647716.4 8199304 20486736.7 2312584 3460073.9 4446263.2 7343901.6 6665145.1 9044203.2 11255557.8 7667296.2 12084886.6 2896334.1 0 7239969.6 10041493.7 5126434.3 1933269.2 1979417.6 3230233.1 3824635 26319506.5 24928754.5 3915580.9 0 15280825.1 5429900 2250168.8 7963308.6 3227531.6 12817422.9 8163044.9 5921031.9 4427348.8 12593208.5 7464903.7 10754634.5 15757254 0 0 11101696.7 7178516.4 10283819.8 5883328 15212275.7 4002572.7 5082544.7 3471967.4 5053454.6 7001435.2 16229622.2 6578790.4 1900476.3 2660176.7 11072793.5 28424529.3 15816501.8 17397761.4 3986137.5 7361533.1 2444939.1 4723996.3 11412326.8 2094714.7 827261.8 1424339.6 2389969.1 4023119.7 7409287.7 18574225.7 7167280.5 12122611.3 14064121.5 1626380.4 5492037.5 2952918.1 13285948.9 3041023.8 10646468.2 3550202.6 2614900.3 5857571.5 19007032.8 12122262 13400484.3 9076225.4 6773328.8 11769307.2 1996096.1 0 470401.8 1533588.3 3982104.8 6643316.7 13120415.2 4616570.3 14041521.2 3852951.2 11366049.9 7543210 18391217.6 9904447.2 21783483.2 4584615.2 17966160.2 4828100.1 19407987.4 8132105.1 2898729.9 12887724.4 4469352.3 13318459.6 4572295.3 2909853.6 5227563.4 4959586.1 2784476.7 15342981.5 2641292.2 0 7741413.3 3487050.4 5879710 3210008.3 6311996.3 3382225.7 18479454.4 5415482.7 14548379.6 3906831.3 4628847.8 15404406.6 2964700 0 493036.6 0 4330266.6 338.2319_25.6 C01618;C07180;C09685;C11689;C11993;C13854 Testolate;Tripelennamine;10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane;Curacin A;10-Deoxymethynolide;1-Dodecanoyl-sn-glycerol M+NH4;M+2ACN+H;M+NH4;M+H-2H2O;M+ACN+H;M+ACN+Na Multiple NA;InChIKey=UFLGIAIHIAPJJC-UHFFFAOYSA-N;InChIKey=LCYZOSVRKHROOX-UHFFFAOYNA-N;NA;NA;NA 338.2319 25.6 4;4;4;4;4;4 338.2687_26.6 6952985.3 0 0 2198865.4 0 0 0 1624689.4 2877999.8 0 5704665.8 0 0 0 3991928.3 0 0 0 6180512.9 4151105.5 0 3028971 0 10832711.7 2708837.1 0 0 2542494.9 0 7917629.5 3252610 0 8279075.5 0 0 4269100.9 8344072.7 0 1588069.6 3747069.6 0 1212510.9 5597898.6 3678731.3 4609752.8 0 2323353 0 0 0 24571298.4 17162756 8356244.9 0 0 2572230 0 7894429 0 1141564.6 6202892.1 0 3379710.7 913988.3 4422072.5 18656895.7 0 6853323.6 0 3803683.9 5663981 3193879.9 6159097.5 414284.1 0 0 0 5072958.4 0 0 3397615.1 0 0 0 5768720.4 323980.2 2272440.6 3643425.8 0 0 0 3392468.2 0 0 1417958.4 3099518.4 0 0 0 17905825.2 27294382.7 0 0 2124729.7 3498625.5 1606758.4 10039921.3 0 9539133.4 3386901.3 0 0 2413652.9 3758063.3 5397294.9 3217336.9 4847155.4 5911766.7 0 5115587.2 0 10336534.6 7711899.4 0 5343362.9 3859684.6 4685328.6 3457580.2 3436376.6 2376034.6 3324066.1 6650638.1 0 2984363.5 0 0 4271779.3 474276.3 2855513.7 4935869.2 7297818.8 2080370.2 0 0 2387124.7 4071618.1 0 0 18040683.4 25229086.9 0 0 1314231 0 6838376.3 0 7560272.9 3205957.1 3531005.6 6110495.3 1794966.1 5482826.2 6694407.4 7855250.5 5192253.4 3742033.1 1616638.3 2710515.2 3015318.8 4153865.3 2782777.1 5337166.1 1326075.9 3259426.2 0 5060528.7 13421800 0 2290826 0 3076312.9 3738936.5 0 4033043.4 3417154.9 2821127.5 2725054.6 4933564.3 1128239.7 5652432.7 2792625.5 0 4365997.8 4249449.1 4664233.5 0 0 0 21249488 21938087.3 1089946.8 0 4845044.4 0 0 3116720.6 4214064.6 4188353.6 5974974.7 0 0 4703646.1 4483961.8 1608403.3 2311393.3 4137005.7 17269189.9 3702928.5 2652402.6 1855460.5 4976733.7 0 0 7517743 3749777.6 3505499.4 4826712.8 0 3307377.8 0 3798630.8 4438833.5 0 3291775.9 2444744.4 4094719.1 2473686.7 3231439.9 4948913.2 1832934.2 2411144.6 0 3505033.3 0 0 22377096.9 0 338.2687_26.6 - - - - - 338.2687 26.6 4 338.2768_29.5 5350170.7 0 0 0 0 0 5096186.6 6154100.1 12364955.7 0 0 9309753.2 10228399.9 0 7049937.6 5626507.4 5540373.9 6169426.4 11130103.8 5597552.4 8653808.1 9629488.7 0 0 11990363.2 0 0 0 0 0 4140926 3315588.1 0 0 0 2314369 4793407.6 0 4093055.8 11069911.1 0 0 6418164.8 8957906 8526480 0 6030447.1 0 15046156.9 0 0 0 1853788 0 0 10420831.6 0 8638071.6 0 8286995.2 9954635.2 0 0 7783614.4 11334829.7 0 0 0 0 0 13644632.8 4563127.6 9191762.8 0 0 0 0 0 0 0 0 0 0 0 6670328.4 2318135.2 8389453.7 5104040 7671478.6 0 0 8057246.4 0 0 4003072.2 4749796 0 0 0 0 0 0 0 0 4884693.8 3682488.7 0 0 0 0 0 0 10337567.1 9319334.4 0 10315082.8 1915221.7 0 0 0 9466148.9 0 5420405.4 0 5179993.5 13987735.7 0 0 9817241.1 3447786.1 8075070 0 0 0 0 0 0 0 9385580.6 10319146.1 6059200 0 5004052.3 0 0 8115032.2 0 0 0 0 0 0 6773836 0 0 4679109.8 5885921.2 8871379 7283557.5 6613820.7 6478058.1 10553984.3 5937193 0 4102505.3 9840577.4 8042936.5 14093639.5 0 6449898.5 9363822 0 5678732.6 0 0 0 0 4630791.6 4784912 0 5654604.8 4248180.7 5398175 6309318.7 8072625.3 11897817.9 9154260.5 7025366.5 4789238.3 6825618.1 16321574.1 0 8698205.5 6691628 15623038.8 6086253.8 0 0 0 0 0 0 9389498.4 0 0 8490215.7 2403381.8 11048583.7 0 5919646 0 7690281.4 0 13839335.5 3438559.8 8277182.7 0 10434913.1 10594618.1 7594456.6 11355661.8 10217585 0 0 7898136.5 4932415.9 7766591.7 6174582.5 4569824.3 0 6737340.8 6464971.5 0 8774772.4 0 12323605.3 8627300.9 5623922.7 0 9366743.2 4615558.5 0 4625484.1 0 0 0 0 338.2768_29.5 - - - - - 338.2768 29.5 4 338.3418_25.8 1778859194 1604827112 1061678857 992999611.5 1269123111 973626276.6 0 0 0 0 9436300.5 315316879.2 1487104.6 5219529992 0 0 476609333.5 376534236.2 118122304.1 0 279507215.5 44777944.7 295563146.2 1062681444 18428730.9 197382970.9 197095412.9 0 302543470.1 425368085.8 0 0 0 612941576.7 244313572 11506175 0 619098150.5 150720423.9 5560650.1 3857610524 36652691.6 0 0 0 88241075.4 0 3439817002 89680734 97645152.5 0 0 58634955.2 64986833.8 177725439.5 142262760.3 3454159210 292710598.3 4995747458 0 12744986.3 130248362.2 75446866.7 237391457.9 20167337.2 0 102901580.1 55787291.6 606977939.2 316380593.1 17685553 119091523.7 0 20526149.9 68968204.8 67722649.6 395434316.3 30637405.8 1218918331 1625672501 5578994450 1496546078 867490427.4 274088492.4 0 0 0 0 0 30766070 463990166.8 0 91193672 249751271.4 0 0 614178900.3 104268718.5 114271716.8 97596083 181395167.1 253940326.5 258239827.1 172024851.4 478348760.4 157223613.2 160293524.4 1264777429 300511256.6 158454814.6 149324563.6 205544427.5 157494591.8 152224375.8 156493212.8 165860618.6 219696525.9 155243978.8 244028904.1 152255246.4 234758306.9 153509808.6 155914354.5 595428243.9 204526234.1 166311387.2 149129484 176597891.7 164457073.7 151210989.5 157202933.2 197470570.8 396830578.7 168131123.2 666008539.5 384098822 276474586.9 141430507.1 175604730.6 166848780 158903044.4 174525444.1 156829270.3 191921170 171440300.1 173226791.3 6163168632 6026849958 159931486 0 2775497186 3677179984 906628035.1 2625829777 0 346384540.5 0 0 227733453.8 0 0 0 155478885.1 636815355.8 0 0 0 0 423485350.9 0 278458577.3 163242903.8 0 161703989.1 212351296.3 300598874.3 669142638.7 260622153.1 0 3331901853 0 0 0 0 0 0 0 0 179563221.5 0 0 256575975.4 0 0 20048033.7 55165807.9 4670376242 3595876942 57668350.7 461395425.4 179837016.2 166316088 3255452.2 451333658.5 2574749266 0 0 0 91998526.4 573472383.9 3056844543 0 0 918120637.5 0 0 0 0 0 35492811.2 0 0 4399461289 4276861316 0 0 0 0 0 683043079 0 0 3163327856 0 0 0 0 0 0 0 132647047.9 1617665943 149906355.2 2005698205 1931130204 33449624.6 252685037.9 338.3418_25.8 C01389 Phytol M+ACN+H Unique InChIKey=BOTWFXYSPFMFNR-PYDDKJGSSA-N 338.3418 25.8 4 338.687_52.3 11810360.8 95206079.8 52269049 48207112.9 9326253.9 22127258.7 19030963.7 9521181.4 26959758.3 21944970.1 28969056.8 7928263.3 5002261.4 6059811.7 14087895.8 8017674.4 14348748 23743614 19131012.8 11444384.5 30130677.6 14424380.4 12362633.1 17296826.3 14490611.6 61883599.4 59569481.3 63257788.8 18702792.2 45042010.6 11178821 18467582.6 18900270.9 5958615.1 67140091.7 21298636.7 22994860.8 18850937.8 28982836.8 9399473.5 9534536.5 16727626.5 28335863 11589407 28141363.1 33760979.9 13616868.4 22511388.5 64068460.1 62338707.5 115283824.6 106606175.6 77401329.6 71856195 15856463.5 8910404 13846923.9 21415656.8 12719424.8 12105758.6 31239193.9 26603543.6 5885439.1 11814777.1 33213630 22899972.7 19826721.6 18793857.7 23918122.2 24897829.8 22745174.4 20922521.8 13239986.4 18372736.8 67602545 69448898.8 20049517.2 20974358.3 9175939.7 18273848.4 24081995.4 36076957.6 24150289.3 10539775.5 18103518.3 13360437 16694225.1 9301522.6 21279183.1 20447814.9 16486367.3 12713348.4 34125492.1 30086417.8 11314857.7 17455937.7 12400645.4 55249792.4 55095718.2 110208907.2 100130820 53804555.5 51755142.7 17798529.7 17556885.2 17087790.1 34931734.2 20846496.7 20531758.9 35169091.6 20768612.4 18791865.9 22119694.8 21200310.1 22369486.1 20133610.7 17442461.9 15158093.4 23042216.1 22854335.7 15270100.3 29802198.3 15674958.7 52585050.4 17962712.1 15380608.5 22010431 15500787.7 16595456.3 15608266.6 17281394.8 19646330.7 22309400.6 20556427.9 19352757.5 21758484.9 18451967.7 0 13586630.1 15796062.6 18544869.9 21215053.1 28934397.2 12712433.3 22375826.8 11979953 92718293.1 93610546.9 126628008.6 88807433.1 81881316.6 27481797.1 19607855.8 13338523.5 24196485 13179668.2 13761764 13754420.9 24149929.9 17789273.8 24990890.9 20478294.9 16773851.6 17064077.4 24720233.1 12431814.4 26178243.7 20384875.9 20790844.6 19963407.3 13633516.4 16604563.5 19971699.8 89835807.6 38297732.3 16038918.5 14339316.7 20659279.2 18771375 25339538 25736357.4 18201671.4 15632543.7 17686768.7 20715852.7 21883200.9 19230607.8 20252108.7 18632394.9 16104800 15312437.9 16881035.3 31621433.4 17989595.8 26646061 16701295.8 114949646.4 73157440.7 97153569.4 115932443.5 58237739.9 67468223.4 21678949.1 17106331.5 21794663.4 17617792.2 22715809 19751905.3 20147962.7 15239299.1 20947341.8 17504654.8 36606710.1 21642865.1 21297944.7 16034993.9 18463630.6 13124225.6 17023379.7 20500182.7 14544714.3 24344468.3 69989664 76353942 18744383 21152721.5 21251107.2 19207813.8 14268768.8 17846909.4 12608617.3 43124746.9 11112748.9 11324474.4 0 16529437.2 12560327.2 18669020.9 14226082.9 16443086.4 15598816.6 15311591.1 9141373.2 63539006.5 53623597.8 97580747.3 11201419.4 338.687_52.3 C10007 Integerrine M+2ACN+2H Unique NA 338.687 52.3 4 338.784_57 3208133.6 20409629.6 14159291.2 14894761.8 5910720.3 7073487.4 5704638.4 5315835 6826385.3 6359885.3 4781076.1 5213946 5079842.8 5980970.5 5267348 5908419.9 6757003.4 6770355.7 6118624.5 5490431 6358550.1 6293707.5 7071017.5 5153070.4 6885521.4 15900217.3 16414429.4 10381250.9 6773779.1 7201388.9 5939583.3 7363519.6 6981260.3 5637184.1 7309262 5613894.3 5334030.8 6243185.3 5945881.2 5447578.3 3743644.4 6705729.6 7016288.9 5749244.6 4629870.3 5733387.4 4777246.3 6297029.8 16463762.8 14817143.4 17456754.4 21983155 15468482.9 16101428.1 5160932.9 6004599.1 5269083.4 5509460.9 5426539.8 5539229.1 6164704.7 5086710.2 6519832.8 4886800.4 5708429.2 5173774.2 7148396.7 5564489.5 5622225.3 5427240.4 5133671.4 7481268.4 5717569.9 5221554.5 14774917.9 15181722 4763620.2 5252076.5 5287528.7 5307064.5 5762255.4 5288501.3 6445234.2 5494786 5268518.8 6077266.6 6010292 5749008.6 6123737.1 9101946 5847749.5 6392191.7 9555277.7 6366024.4 6232467.3 5433560.1 6727116.9 14586479.2 14188934.9 16429900.7 18367788.5 15733651.3 16566479.8 6018739.6 6279551 5059040.2 5292129.7 5963635.3 7157236.7 5180107.5 5872968.3 5079609.9 5356999.7 5903620.8 6063381 5771605 5871042 5723710.4 6266656.1 5772187.5 5628315.5 5565294.9 6860323.3 16715782.8 5779691.5 5635793.2 14184707.2 5731458.9 4959187 5291627.3 6446677.6 6937982.2 6042486.4 6178454.4 6529511.9 6021306.3 5705504.3 0 5650841.4 5083469.1 5430203.7 5171264.7 6145293.1 5661223.2 6721792.3 4714600.2 14937149.1 15261303.6 17732315.5 22633792.2 20175598.6 11738497.2 7494419.8 6051491.5 5106279.8 6674192.6 6954279.9 5797736 8176933.7 6378910.2 6617157 7218661.8 6987911.1 5860010.7 6851252.6 7102726.3 7017026.8 5463265 6363722.8 5601044.5 5248616.7 4802338.8 5375228.8 15195026.1 13112481.8 5025866.2 4972562.4 4852656.2 5877450.5 6040967.8 5716004.9 5096438 5438698.1 5472057.2 6453773.3 5974883.4 4955322.7 7026107.5 5277141.1 6408236.3 6047640.2 5482780.1 5200161.8 6232241.4 6372384.3 7162455.9 15335549.6 15008210.3 15032764.6 15494036.8 17242163.6 17780604.8 4705469 6644256.6 4836257 4677267.3 6159056.4 4780682.5 5476975.7 4028656.2 5551323.8 6075026.8 9834806.7 5640413.9 5799198.3 5224585.9 5244846.5 4242074.9 6369328.6 5604263.2 6025694.7 6118528.5 15690383.5 15700485 5068550.1 5542930.6 6544655.1 5365658.7 5294975 5491713.9 5150236.1 11326285.7 5281764.6 5814772.6 0 6260769 6519216.2 5278128.2 5989856.6 6679394.2 5951436.6 7743473.2 5764324.8 16060209.7 14900697.6 12748766.3 5696011.7 338.784_57 - - - - - 338.784 57 4 338.8825_59.1 1730600.7 1921356 1517004.8 1437232.8 712308.4 521177.8 0 0 0 923634.6 0 0 0 0 0 0 1804596 0 0 0 6321649.3 910960.2 0 0 0 1607427.6 1327998 830420.5 0 0 1826185.4 0 0 403931.1 0 0 0 0 547255.1 0 0 0 0 1468326.1 0 0 0 0 1424361.4 1516101 1434352.4 2266944.2 1542468 1429011.4 0 0 0 2065826.3 0 85812.7 0 0 0 0 0 347421.2 0 0 0 0 0 323795.7 0 0 2006814.6 1286961 0 0 0 0 0 0 0 0 0 0 0 0 2477209.4 1074562.7 0 0 719032.9 0 0 0 145758.4 1327513.6 1697943.6 1399149.1 1350031 1619772.7 609774.1 0 0 713624.1 0 717763.6 1894250.8 0 0 0 0 0 0 3048639.1 0 0 0 0 0 1861086.1 2293821.3 1321812.7 0 2198125 0 0 0 791798.8 1586919.6 2348593.5 430205.8 0 939177.5 0 4623352 0 67426.2 0 0 812693.1 907499.6 3412990.2 30909 0 544487.5 532040.7 1220229.2 1183939.5 986522.9 835418.6 2178975.6 0 285459.8 0 0 423719.7 1275851.4 0 886727.5 1851468.8 513679.9 382681.4 0 0 0 1166583.3 568529.2 0 0 0 2968952.7 1185483.9 1090101.8 0 151710.4 1343324.9 1110547.6 1397551.7 0 2308342.1 2085988.3 2235923.5 521769.4 4650834.4 939495.7 250311 2390314.7 0 5165188.7 229399.8 832639.3 713497 1689922.9 977367.3 2097623.3 512450.5 1475123 1159840.7 1022673.7 976301.1 600318.2 0 0 0 0 0 1114039.7 0 2128965.2 0 1281808.7 0 0 0 1685911.3 1059099.3 766186.9 0 1832251 352772.3 1127243.7 979825.6 720792.2 1342906.5 0 0 1081262.2 4727452.9 1628357.5 1297624.4 1181680.4 1016038.9 0 0 4291389.3 5434531.6 0 0 0 0 521879.8 857964.2 977981 907148.1 0 338.8825_59.1 C18382 Ethylendiamine dihydroiodide;EDDI M+Na Unique NA 338.8825 59.1 4 338.938_59.2 2074843.5 1379286.3 5382137.8 5377554.4 2023371.7 3494976.6 3558826.3 3553559.3 4327887.8 3350409.9 5317388.7 4874041.9 3041297.8 4145817.3 4930607.6 3684465.3 3790889.5 3367026.2 2875187.1 4071878.8 3455726.1 4195381.5 3265263.3 3775579.5 3487012.3 5948622.9 6160309 6174493.5 3784519.4 3272191.5 2880048.1 3748511.6 4342427.6 3791438.5 4581505.9 4374978.3 3670608.3 4096888.7 5172253.4 3148105.7 2832563.7 3364982.2 3187725.5 3040931.3 2866642.1 3621152.3 2289687.8 2533740.3 5503506.8 4998721.6 1666218.3 1593404.7 6355947.8 6401482.5 3364517.6 2583938.9 4241057.8 3539538.4 2855317 4111274.7 3159381.3 3608672.9 4176282.6 3968042.1 2276754.5 3321019.7 3864758.7 4463017 2568178.5 3374639.5 3080768.9 4422216 2909709.1 2715002.2 4348376.3 3961302.8 3538377.7 4822639.7 3167905.7 3202667.8 3530224.2 4118958.4 2735707.4 4434192.1 3730386.3 4289687.6 3058709.2 3371975.5 3593943.8 4974610.1 4215606.7 3194859 5468539.7 3134379.6 3026028 4657335.1 3257702.9 5637899.2 5364036.9 691068 809475.5 3786959.6 5587380.1 4881046 3061593.3 3968683 3206050.4 3138645.9 2910241.1 2938054.4 3666763.7 4215198.4 3788329.6 3799854.8 3016936.1 3159469.5 3428583.5 4355369.7 4372210.4 3026278 3537170.1 3801534.6 2873938.7 5894400.7 3871094.6 2765920.1 4375051.7 3938858.5 4362713.8 4200399.1 4748125.6 3595638.1 3602395.6 3904997.9 3135088.3 4190875.7 4846925.5 0 3828997.3 2767425.5 3645114.1 2685628.1 4181053.8 3674262.5 3694300.7 3960880.9 6812420.5 6464049.2 763557.3 2594720.3 5826333.4 2308712.7 4236048.4 4658603.9 2959622.3 4820826.4 3025339.7 4203709.7 3108935 2858695 3167697.4 2816292.3 3487821.9 3296488.6 3065697.6 3913070.1 2984026.2 3057353.4 5407164.8 3821520.8 4271299.6 3783688.4 4091355.1 5543064 3346466.6 2664247.1 2777847 4886498.4 3932110.9 3658143.7 3826856.6 3457918.8 4195234.3 3107587.6 4630543.5 3506863 5028412.8 4342509.9 4411810.6 2948658.1 3399990.1 4196647.8 2454552.4 3659466 4444561.1 4233697.3 6901776.5 6361958.9 690550.7 0 5234658.5 4474007.4 3643908.6 3207775.7 5003498.5 3994486.9 3673189.2 4422118.5 5295694.5 2543141.5 3836928.1 3812952.9 4050015.2 4695767.1 3811208.7 3864998.6 3793065.5 3417998.7 3073022.7 4537213 2647287.7 3694993 5147593.9 4817178.2 3376310.7 3676257.4 3726531.1 4368082.1 4089965.3 3210641.6 2084176.4 3948551 4038598.6 3291510.2 0 3113700 3492848.9 5653298.9 4193032.2 3014224.8 4534307.8 3331511.5 3696357.2 4675829.4 5076572.2 3087441.2 1855197 338.938_59.2 C05688 L-Selenocysteine 2M+H Unique InChIKey=ZKZBPNGNEQAJSX-REOHCLBHSA-N 338.938 59.2 4 338.9455_58.1 7304572.3 0 0 4059251.1 1724270.3 1882592.2 799441.3 1324569.2 565985.3 2602645.1 0 3659292.4 1417891.3 2703792.1 0 1742559.3 1848167.2 2175839.4 1466834.4 2000966.1 1700220.4 3295863 0 1161999 2518949.6 0 0 1616346.6 1649084.7 0 744465.9 4074489.4 0 4619266.1 1253521.9 502398.6 1533698.1 2282139.3 2874140.2 1618393 1807818.9 2018149.5 0 55118.4 750577.2 2111740.3 3293173.6 1181892.6 916140.4 0 0 0 3803262.1 2154542.9 1665093.1 1426131.4 1771970.7 4034525.9 1497855.2 1636541.1 1855942.9 1067699.7 1158557.1 2206784.9 2424956.3 1245592.6 0 689712.6 916710.6 3581376.7 1358375.5 2625753.3 1309078.9 2004811.8 5057712.6 0 1913062.8 716774.3 1495213.1 1170238.6 2118045.5 708220.2 1053648 666816.7 2538455 2062648.4 3728258 1875327.2 1319609.9 1756134 1077659.6 1787420.2 2725188.7 1219776 8601336.7 1936168.4 2023116 864351.3 811547.9 238576.7 10975265.8 0 1857885.4 1671118.4 1587247.8 1385260.7 1395332.9 2804151.7 1278034.3 1647209.5 1662172.7 1657388.1 2902274.9 1610626.7 1572538.1 1854880.3 1511844 3219811.1 1544157.7 1251557.8 4819285.5 1792165 1547895.4 4080032.1 1374506.7 1778577.4 1229626.2 1620571.9 1315636.9 2303395.5 1367664.4 1516186.3 1658145.9 1393494.5 1220668.8 2062496 1461857.7 0 1547559.1 1897834.7 1729319.1 1786434.6 1421672 3395252 1713804.6 1841165.7 1999535.8 1866063.2 1956978.7 980074.5 3888192.3 0 1310110.2 2109092.4 765869.3 3237490.9 2166228 2956837.9 1956422.8 1647544.8 1459017.7 1239065.7 940818 1867678.9 1119624.9 1498128.2 271258.8 1965971.6 498717.6 378607.1 2262283.6 2163061.5 5681090.3 1325577.5 0 3641066.3 2729645 1592140 1967756.8 2506940 918085.5 1504071.5 1347647.6 1197115.1 1142501.1 1771903.9 1599800.7 978655.8 1705202.5 479725.8 1400170.4 1523946.9 6172396.5 1811490.7 4357641.6 2027604.2 0 0 2321157.2 2163631.4 1100277.6 1468289.7 1735264.6 2923971 604459 5352535.2 752495.4 2174590.4 1738796.9 3583804.6 1677178.6 2047895.5 2564348.6 1090199.8 801251.2 516237.2 2746995.8 2879676.4 2496744.1 2537636.3 1736987.7 558707.1 3713337 3997794.4 2901503 3177318.2 2022030.1 0 497022.8 1802036.1 4236057.6 717051.1 1308766.9 113361.3 0 1048843.1 499790.9 1604751.7 955030.3 2481717.9 2199409.2 827194.9 2124422.9 3244363 4972528 0 1294593.7 338.9455_58.1 C12347 Deoxyribose triphosphate M+H-2H2O Unique NA 338.9455 58.1 4 338.9643_20 215858.2 3701138.5 2035262.1 1472789.6 2250237.9 288148.4 2366927.6 3138846.2 328239.6 260655.3 310129.7 454977.7 1133763.6 790641.8 264897.4 265782.5 283696.2 270627.4 2134688.7 1319376.9 313735.5 736776.4 2211575.4 671690.6 279606.6 4620758.4 6945366.4 486874.5 1736854.2 2633970.8 2889070.5 356566.4 359528.4 792970 1080339.9 272950.8 325004 310653.9 290051.2 1428078.2 1135404.6 796356.7 394788.6 394407 365636.1 377781.6 405439.1 2057777 2425729.3 3974381 4526063.1 6290628.8 717746.4 3262941.6 970823.5 741046.4 1058765.4 699662.2 710897.3 669789 719350.7 996423.3 914928.5 643897.4 3941644.7 624743.1 671200 636205 680185.4 2189720.1 674849.2 682477.8 677765.8 667189.5 2568861.1 6990543.1 636688.4 730464.1 1046736 1026118.7 731339.5 720230.1 741322.3 724307.9 712936.8 711761.1 683241 701773.7 1113863.4 717765.4 1049754 719504.8 726445 717024.3 767677.4 1089200.9 744345 653658.3 697887.5 5601089.4 1730920.6 4100080.6 1355662.2 1312506.4 1195341.1 1236138.7 873203.9 927562 880137.5 836836.3 1252371.4 810607.7 1326583.3 1168560.2 786101.2 798979.1 1071402.7 1085585.1 1102056.3 1025069.6 760276.2 1107492.7 784498 749522.6 1116470.7 785462.8 1222008.1 1170197.7 1074145.5 846788.8 774306.4 1087798.4 802844.2 1044834.8 780575.7 1062741.1 797687.1 1060922 1398289.8 793215.1 1058797.7 1218560.2 827026.3 816235.4 1340610.2 1286212.5 835040.4 1581570.8 10684164.9 3276889.1 7513302.4 837223.8 799447.6 1203665.1 958040.1 756268.4 651576.4 1734168.5 636956.3 693810.3 646607.7 2203804.6 671185 553288.5 1164038.5 532017.1 503618 533951.5 511536.5 534222.2 456852.1 1575787.2 837494 140546.1 1940542.7 447764.2 553825.3 1013616.3 506689.6 449631.3 1027350.5 1195447.8 1480191.9 450727.4 501402.7 463703.1 921442.5 4151160.6 1687392.9 492588.2 1037462.7 1109515.5 1124448.2 640172.6 995816.7 1690643.4 3659493.5 3740702.5 4342022.4 8955908.7 2177788.2 1401375.7 696662.6 857630.6 755246.6 2062877 727701.7 762649.2 1370743.1 974636.2 616744.4 652518.1 1167463.5 570147.4 609200.8 607176.4 580962.7 2666164.9 1129085.8 525688.9 1249556.6 661415 486043.4 455287.3 2838390.3 1642092.8 717021.9 1151398.1 996931.4 631370.6 1941267 1287986.4 1398358 583385.3 1150710.4 605922.1 639447.8 1339569.9 1087666.9 652020 1072155.1 1637520.8 641473.7 3190593.9 474001.3 2309349.4 2069386.4 338.9643_20 C04175;C06248 2-Deoxy-D-ribose 15-bisphosphate;D-Ribose 1-diphosphate M+2Na-H;M+2Na-H Multiple NA;NA 338.9643 20 4;4 338.9846_67.1 1909086.5 3035849.2 1571627.3 2060536.6 1417167.3 3016348.5 2419890.2 2420502 6315860.4 0 2529405.1 0 1505949 4698945.2 1141748.4 1983885.4 1709776.1 5115900.8 786785.5 2325553 1892815.7 1009000.4 1254561.5 1259009.4 10021211 1948867.9 10896282.4 1048351.9 1823761.7 5684425.6 1714658 2809586.9 0 0 971070.8 8515543.9 2054362.8 0 1592301 7213965.2 1158401.5 3327730.9 1267924.7 1784224.9 814761.3 1117500.2 5359771.5 1851820 2392945.4 1329334.9 3835391 3278966.3 2353198.7 2569153.9 2971090 5308110.8 5268432.6 3134223.7 1044435.7 3040216.2 2306940 14287175.6 3275325.6 1723243.2 1812837.7 1570140 2498476.9 1408109.7 7065807.6 1617799.5 1152020.6 3152487.4 1968142.6 1747376.6 1998236 2531118.5 1267562.8 1690173.5 3299424.4 1638690 3004617.9 2694779.2 10631540.9 942985.4 1145412.1 2575329.8 1039157 6344139.9 2830766.2 1161055.7 1421501.5 1562752.3 1348421 3346014 1460621.8 2376720.6 1643698.7 3561624.5 1463338.7 3758202.5 4469563.7 2231260.5 2071409.8 1233504.5 1107142.4 1258715.5 1204229.2 1189781.5 2269401.7 1329182.5 2299431.1 1958650.4 2335912 6044565.3 1426337.3 674826.8 3858789.2 1440015.7 2948946.2 6725521.7 2182593.7 1066831.7 1080314.1 4040054.6 9637326.5 1604562.7 3261793.5 2272834.8 971311.4 1808121.6 1111835.7 2182341.5 10157056.8 1927673.5 3744714.3 986011.1 10023365.7 0 1461062.1 1513961.7 2022276.7 1355870.1 2688681.6 4066357.6 2620403.3 1728108.4 3933329.1 3295042.6 4532250.5 3187213.6 3433974.6 4407775.1 2645654.9 1176557.9 1436249 1231128.1 1437588.5 2131640.8 1782805.4 1671164 4567624.6 1858089.5 11801936.6 9186097 1707354.4 2083942.8 1691530.5 3033943.3 2601080.5 1639221.2 1281369.6 1678743.9 675626.6 2012563.2 12562619.7 4751872.7 6095871.2 1691620.1 3802117.3 3006033.6 1769087.6 1100067.4 1525322.9 1610947.1 2099742.5 2053946.2 3289046.2 1261737.5 5526443.9 1961690.7 1592303 1582231.2 2085308 3020022.4 2157722.4 3467419.8 4852209.6 1255450.4 3237790.8 3620880.1 9242259 3715928.5 1176990 1497490.8 1248636.1 2004982.7 2041277.4 3240819.7 990141 1411073 2763907 4831959.1 1325778.8 2633939.6 3051198.4 1684213.7 14119884.5 1038250.4 3298878.9 3402565.9 1432461.2 2333030.3 1687430.5 1650055.2 7898015.5 1512090.4 1524120.8 4355447.2 3849336.1 2898051.8 1477531.1 1763872.4 4904356.9 4712462.9 0 1095919.8 1647506.4 1628407.3 1203877.7 4722039.6 1303752.5 3702217.9 1281823.1 2432337.4 1129441.8 3251288.3 1446063.2 338.9846_67.1 - - - - - 338.9846 67.1 4 339.0104_205.9 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 513625.5 875759.1 0 0 0 471224.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1065167.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 480175.6 0 0 786761.5 0 0 452161.9 0 1553260.7 0 0 448135.4 468297.9 521730.7 0 0 648931.2 0 0 572729.4 615941.1 0 585232.6 0 0 0 452677.9 0 0 0 0 1095973.7 691057.3 0 0 0 0 670277.8 922377.7 987022.8 563011.8 946513.1 0 716007.1 0 0 307068.4 0 0 0 0 0 604233.4 0 0 0 0 659946.5 461485.7 0 0 616777.3 0 659702.4 0 0 0 0 0 0 324914.5 0 365834.8 0 0 479054.8 0 672907.7 343865.6 0 1502578.2 806086.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 650661 0 0 0 0 0 0 228825.5 812245 0 0 0 885599.8 744976 786592.6 0 0 0 0 0 724477.6 123493.6 575115.8 939189.1 385894.1 0 815983 810672 612676.1 1017308.9 454632.7 930939.8 1301278.7 0 0 0 0 958318.6 0 1031331.4 860810 687609.6 389426 900882.6 0 666217.8 0 232539.5 1165926.5 1176585.4 547236.4 792071.2 847933.9 415442.2 935985.3 1020285.7 868698.9 849191.6 0 461292.2 669488.5 0 849333.1 594798.8 510900.4 527549.3 724018.6 126290.4 0 0 618667.2 238426.1 896470.5 0 0 896968.8 0 434851.2 1016003.7 0 0 0 339.0104_205.9 C10406;C19020 Tricrozarin A;Azothoate M+2Na-H;M+H-H2O Multiple NA;NA 339.0104 205.9 4;4 339.0271_64.5 3342956.6 3113810.7 5491054.8 5249604.4 6408228.3 6996237.7 10113198.1 9924080.4 6136674.3 7199074.6 10904902.9 9883232.4 6144876.2 10148706.7 10183929.2 10330943.7 6362372.7 6212184.7 5169690.6 4243334.8 4345618.5 9251015 10206425.7 9959912.8 6779583.4 6343763.3 6473511.7 11724305 6642710.3 8426605.6 7365751.3 7763273.4 3360326.6 8111300.4 10119196.7 9361625.4 4400153.1 4338109.4 9730331.6 4290489.5 3709812.1 5583442.2 6688786.6 5268870.4 6896026.7 11682922.1 3809975.6 4403607.5 6802282.6 5552812.8 14989816.3 3082479 8227541.5 6220380.6 7141048.3 7014323.6 6575002.1 5529483.5 12907387.3 9405127 6754727.5 11814137 9699656.2 12800207.1 11002046.4 8577367.5 5827779.5 11334950.5 6308740.2 4290301.5 4000178 4691322.6 2396589.9 6339996.1 5477682.3 5897096.8 8471818.9 8557776.2 4504398.7 6504776.7 6921726.2 12993654.5 7417008.7 9870875.8 11222651.3 6863041.6 5269714.9 8086136.7 5339380 9502756.1 9427074.8 5912239.2 4624707.1 7885736.4 6652646.2 9248937.1 2786145.2 5346141.6 3587150.6 8031128.9 5391135.4 4038757.8 4372834.3 10856161.5 5100142 8802410.1 7571826.1 2005495.1 6332714.3 4066117.4 11966455.6 11203562.4 6853041 7473387 7645203.1 7692471.8 5475738.4 10504380.6 8407332 3235776.2 11046779.8 6284732.6 5116611.3 5903385.7 6749607.9 4516661.8 6723829.8 7879397 12142789.9 8911927.4 9796500.4 5297832.7 4610772.6 8239255.3 4651309.3 10408225.2 10853735.8 6526870.2 8210977.6 9198978.4 8924644.1 3510678.5 7584924.6 6353355.7 7881276.6 13940342.7 6805951.4 8843074 3265108.6 2876810.1 7784895.4 3359988.7 11356033.2 9744105.8 9397884.5 10073489.6 7218149 9456110.5 3355868.8 6327987.5 6343919.7 7070060.9 7526885.7 4024705 6744011 7666521.9 5919661.7 5190650.7 9848002.1 11716954.3 10992191.1 8853877.2 10784702.6 7480642.8 4016639.2 7658555.5 3543489.9 10063371.3 6691063.7 7602623.4 7255407.4 7231559.6 7805465.5 5187576.2 7661679.8 4884631.6 13297668.8 2412714.1 11282379 3889676.1 6138379.4 8313505.4 5489214.5 3605131.2 7646241.1 11418164.1 8476458.4 6994792.6 2723480.2 5476517.9 4062142.6 6117557.4 7902432.2 13259848.3 12256931.8 12560272.9 7445992.8 10261974.4 11929704.7 8225918 5269695.5 9378427.2 4586198.8 10502719.7 6967539.9 10013883.6 9045309.8 10177089.1 6503466.5 7082942.3 6249181 6188366.6 4838713.4 5509239.6 7831163.6 5258233 9925849.5 11796525.4 11998482.5 7641584.2 5388779.9 4594398.5 7450805.2 7188590.3 4503718 4001675.9 7457143.9 8375922.9 5451649.8 6482281.7 8701841.6 6217252.2 6992903.6 3744445.6 4187570.1 2279479.1 4152521.3 339.0271_64.5 C11151 Phenylmercury acetate M+H Unique NA 339.0271 64.5 3 339.038_107.7 0 4949291.9 5360761.3 7260654.3 2804208 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5096538.1 8690341.5 2748973.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2217459.6 2645161.2 5497513 5787724.8 3459206.8 4075827.7 810022.1 8774485.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6448462.1 5718029.1 2673218.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3613624.8 5075219.4 4998430.8 4867368.4 3982210.8 4035931.1 1122046.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4067798.9 2830784.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8242109.5 9318018 5275336 2518361 3889597.3 1283472 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6375520.9 1756349.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8892003.1 5853598.1 4879316.4 6749538.5 5116818.8 5240323.7 3634393.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6106273.6 6815268.8 444604.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1968896 3624472.4 4014610.7 0 339.038_107.7 C01705;C05672;C06981;C11638;C12021;C12491;C14838 Glyphosate;Roundup (TN);2-Amino-3-phosphonopropanoate;Phosphonoalanine;Estazolam;3-Amino-2-oxopropyl phosphate;1-Amino-3-(phosphohydroxy)propan-2-one;Alanylphosphate;D-Alanyl-phosphate;Pyrrolnitrin;Y 23684;2-(4-Chlorophenyl)-56-dihydro-1benzothepino54-cpyridazin-3(2H)-one-7-oxide 2M+H;2M+H;M+2Na-H;2M+H;2M+H;M+2ACN+H;M+H-H2O Multiple NA;InChIKey=LBTABPSJONFLPO-UHFFFAOYSA-N;NA;NA;NA;NA;NA 339.038 107.7 4;4;4;4;4;4;4 339.0516_66.7 551656.3 5755059.5 1578536.4 1676136.3 1533826.5 6739278.5 4828784.1 6867485.4 3946596.3 0 0 0 3664837.2 0 0 0 2787017.4 3827860.9 1532671.4 4910504.1 3997646.8 1853825.6 4295125.1 0 5555660 1524940.7 1493236.6 815830.1 6155141.8 1248170.8 5707079 5594455 0 0 0 0 3425426.2 3062707.1 3709070.3 3947479.6 7367823.6 4581214.1 0 0 2880309.9 0 4504190.5 4446141.9 1872177.8 1106629.9 3533279.5 4141269.3 4317328.6 3170545.8 1924815.1 2145318.3 3035358.4 2587280.9 0 3534109.9 13531820.7 8058999.9 0 0 2656886.1 0 4488037 0 0 3994486.4 0 4012475.1 3458072.9 0 3940742.4 4999846.8 0 2735433.6 3868987.6 3809654.2 3373326.7 2013732 2314307.5 0 0 3658832.5 3049590.3 0 4390552.7 0 3728497.7 4028987.4 0 2295787.3 2175124 4229431.8 3246744.3 1838887.4 2695740.7 3303529.7 4246129 2638080.8 2194956.4 2084165.3 3095029.9 1729778.3 0 4406746.9 3397256.8 1763372.9 0 0 4336925.2 5763749.6 6514259.2 0 1372861.5 0 0 1922694.9 4184885.4 3960687.5 4329420.3 1480535.7 82615.6 3127391.4 4824085.8 5276397.1 0 2271706 0 1824072 7825230.9 5020918.3 0 0 711711.5 0 0 1997436.6 5446609.1 3782485.8 3954689.5 4793605 3103008.2 2682494 2407184.2 3247566.8 5467406.9 3260115.4 3385239 4519445.5 0 0 0 0 0 3154524.7 4628380.5 0 0 1985354.9 0 0 2595501.6 1905035.7 0 0 2168058.6 3076948.4 0 0 0 6049386.1 963605.9 3940131.9 4622792.4 0 0 3224705.7 3436941.2 0 0 3811117.7 3494809.8 5783000.3 0 5383944.5 0 5702110.4 2803405.5 1289541.8 4337951.1 5109122.3 2748064.8 0 1330670.8 7707702 4829594.1 3704147.8 1592579.3 1527129.4 0 0 0 0 0 3335341.6 0 3311923 1469567.8 0 6413830.6 2483790.7 5441293.3 1892151.3 0 0 0 5043758.7 0 6371871.4 7887203.9 1846381.8 2084540.9 5704018.2 3592807.9 0 0 7131461.1 3046004.6 0 0 0 0 2528345.9 0 2678226.8 0 3175836.2 0 2500883 0 1776820.2 2871715.7 2599332.9 3502024 339.0516_66.7 C11701;C19027;C20583 UK-47265;Chloropropylate;Versicolorin A M+H;M+H;M+H Multiple NA;NA;NA 339.0516 66.7 3;3;3 339.0768_70.7 2564382.7 24953991.6 12324835.3 12855306.6 4818364 0 0 1552233.8 248936.6 0 13324059.2 0 386322.3 0 0 0 749304.4 5244024.3 4570349.1 0 0 0 0 15901603.2 2695875.2 14070569.3 14115016.2 8532023.5 0 17123628.8 622050.9 3459922 12774857.5 0 0 9654329.2 3379136.9 0 0 3645843.7 0 0 0 0 0 0 0 0 8129389.7 7242279.6 28920922.5 29589026.5 19449042.1 20834721.7 2757634.3 1715319.7 0 0 2095319.6 5261829.6 4532033 30262067.3 2133813.2 4448359.6 5724705.5 2312411.5 2405037.6 2171810.8 5117457.6 3405347.5 30072097.2 1095032.8 0 0 16843621.8 18741826.5 1495111.3 2204746.3 4724702.8 1771213 8082435.9 2655097.2 3761014 1783280.1 1884146.3 2697841.7 1874238.8 5573777.9 3642658.4 1990112.5 1937874.6 8117348.6 2791933.1 1429374.6 1538927.8 2499841.1 1980222.7 10532387.2 10324058.8 25442068.8 27294878 12734922.9 12029433.6 1818373.7 2366551.9 3546087.6 3105355.5 1941796.4 4507704.4 4550709 2514332 3587173.2 3423106 5065746.5 16823099.3 0 3824573.6 11566647.9 1829975.9 1520533.5 1985195.1 13783177.4 2886096.3 10645362.9 1535001.5 3372103.9 1744847.2 2210177.8 7495926.1 2008630.9 0 8209609.2 3912709.1 2230747.7 0 8478779.4 2259313.3 0 0 1857843.9 2827952.3 0 2898609 3200887.5 2101077.8 4550569.6 22851182.7 24001300.3 42300026.7 22572944.6 21167793.4 0 0 2692337.4 0 0 0 2640110.1 0 0 0 0 4091452.8 0 2120344.2 0 0 0 2567792.3 312017 0 0 0 19759624.1 1180816.8 3887882.9 10573794.6 0 1675794.8 0 4401171.3 0 0 0 5830379.1 1770303.2 0 823932 3366568.1 0 0 5491716 898284.1 9540531 2147590.9 0 15848523.2 11782799.2 27319550 34640090.4 14242958.8 13369510.3 2189020.6 0 2711914.5 1583092.9 0 1501486.4 650036.4 12865642 1515960.2 0 1675366.5 1339605.9 6768603 3184440.8 0 3420858 0 757579.9 471652.6 3831502.4 20889485.2 20105225.2 2922800.3 2018641.3 9802585.2 9056029.5 0 2437861.9 1410081.7 4702910.7 0 0 0 0 0 5212672.7 9448123.7 0 0 0 0 7399957.3 6876220.4 18112378.1 1550822 339.0768_70.7 C01551;C02348;C02350;C03411;C09567;C11107 Allantoin;5-Ureidohydantoin;Glyoxyldiureide;(R)(-)-Allantoin;(R)-Allantoin;(S)-Allantoin;(S)()-Allantoin;N-Glycosyl-L-asparagine;Liriodenine;Oxoushinsunine;3-beta-D-Glucopyranuronosyloxy-5-methylisoxazole 2M+Na;2M+Na;2M+Na;M+2Na-H;M+ACN+Na;M+ACN+Na Multiple InChIKey=POJWUDADGALRAB-UHFFFAOYSA-N;NA;NA;NA;NA;NA 339.0768 70.7 4;4;4;4;4;4 339.1765_86.8 2792474.7 983634.8 683006.3 836650.7 2280385.4 1304266.4 1315970.6 714429.4 886600.3 876302.9 734657.9 763680.4 1079421 2006044.4 813503.5 627392 718899.4 984706.4 1161450.2 1219283 811944.3 2397551.6 948947.3 1100786.8 1080392 434916.8 545226.4 910652.2 4041131.7 585855.3 750735.5 739656.9 912667.3 564146 3422045.2 833184.1 870140.2 0 686449.9 1173337.8 1215717.4 1112407.3 1348694.3 1438174.6 1821216.9 2487046 1749111.2 1519736.6 536092.3 0 1490124.7 472749.8 844898.3 813041.9 1415493.1 1663383.1 1151784.7 1265797.3 2198834.4 919754 921046.5 1991449.5 1968706.2 1376014.3 842357.2 1262675.8 727709.3 1394182.7 4378377.5 1868627.9 1585100.7 670592.2 1625227.5 684555.9 1040096 0 1534774.7 2011814 1207595.2 784878.5 1958630.8 1640373.6 3246276.2 1207665.1 1082590.2 599235.2 1065563 2083582.6 983101 1068620 819558.5 1383765.5 415338.8 249846.4 1019418.1 838827.4 1008105.2 815136.4 379107.1 523298.9 708186 0 0 511814.5 1364955.5 2626913.2 1316226.8 2371125.6 1290008.7 1896142.6 1304652.1 1561145.5 763354.7 1020193 1250341.9 1049754.5 610670.4 691391.7 1555079 621686.9 350489 907205 751248.2 0 1202043.7 958910.4 821121.4 856638 509111.3 972073.4 792016.3 881825.1 961958.2 1023204.6 895151.3 0 442378.9 3520450.6 460375.5 2315810.1 1438845.9 663924.1 1213289.7 1155299.1 1379785.6 1698708.8 1363704.7 1054530.6 3611817.3 732132.7 606302.3 655324.5 1020427.7 694650.8 1839635.7 537400.4 862819.8 1314760.2 1160991.3 1035980.5 797820.8 1000785.3 1235296.4 1074112.5 726610.3 4356639.6 1540276 849071 0 879033.5 1107354.8 1038720.3 1024364 851543.5 582506.1 852600.2 905888.7 1173485.5 2541513.6 1953616.1 1271627.1 3271538.8 845828.8 1237510.6 1054199.7 1178109.1 1219365.5 1099528.9 3521810.9 1803968.7 1035308.1 1185900 1269037.7 791915.2 1035647.7 1357760 987428.9 753447.1 387300.2 348887.6 396160.5 731249.9 915381.2 1212548.7 1107271.4 588391.7 467532.2 1587467.3 981481.5 1068132.9 2467668.7 2450181.7 3775882.3 953027.2 2150393 2006131.7 814129.3 2183613.3 2296459 936904.9 925104 1114485.5 626683.9 1343108.4 2833699.8 967948.4 2088815.6 1717565.1 1350467.1 1448387.6 830608.5 1243962.4 1969806.5 1131173.6 812892.2 837196.3 2242310.5 345603.3 745123.6 672942.1 957375.1 0 711145.8 621385.9 537440.7 200923.1 1768803.7 339.1765_86.8 C06535;C06975 Physostigmine;Eserine;Echothiophate M+ACN+Na;M+2ACN+H Multiple InChIKey=PIJVFDBKTWXHHD-HIFRSBDPSA-N;InChIKey=BJOLKYGKSZKIGU-UHFFFAOYSA-N 339.1765 86.8 4;4 339.2359_26.1 0 0 0 0 0 0 0 0 0 3011003.1 1418099.8 0 0 0 0 0 0 0 0 0 198156.9 1464049 0 410653.1 0 0 0 0 0 0 0 0 0 0 572992.4 0 0 0 0 0 0 0 0 0 1071693.6 1803265.4 0 0 0 0 2902747.5 0 0 0 0 986079.9 0 0 0 1808181.9 0 0 720500.3 0 0 1286073.2 0 0 0 0 0 0 0 1074390.4 0 0 0 0 0 0 0 0 0 0 1450740.4 1254129.2 2063196.5 496054.5 0 0 0 335252.2 0 0 0 0 0 0 0 0 0 0 0 0 0 1041659.3 0 0 0 1325338.8 2450214.2 0 2060829.8 0 441299 586580.1 0 418263.9 0 0 0 724499.1 0 0 0 0 988009.9 0 1168134 0 0 3075536 1795550.1 0 0 0 0 2573969 1638651.3 1047936.6 1085896.8 1258905.6 0 0 1213230.5 0 5613853.8 0 0 0 0 0 0 388127.7 0 0 0 3089389.5 0 0 944461.8 0 0 0 1936656 0 1632900.3 747311.2 0 0 0 0 0 0 0 0 0 0 2663094 0 0 0 0 0 423713.6 0 826411.2 0 735371.8 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 175451.3 0 0 0 0 0 0 0 0 0 1516033.1 1626593.3 1605317.6 0 0 1021886.3 0 0 0 0 0 0 2903909.7 0 0 0 0 0 0 0 0 0 339.2359_26.1 C15338;C15444 11beta17beta-Dihydroxy-9alpha-fluoro-17alpha-methyl-5alpha-androstan-3-one;11beta17beta-Dihydroxy-9alpha-fluoro-17alpha-methyl-5beta-androstan-3-one M+H;M+H Multiple NA;NA 339.2359 26.1 3;3 339.2523_26.4 0 0 0 0 0 0 1054037.5 0 0 5437465.4 0 0 896415.7 0 0 0 0 1856712.1 0 859853 0 0 0 0 0 0 0 0 0 0 0 1178978.9 1864115.7 0 0 0 2454496.7 0 1192793.1 0 0 3034248 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1376064.1 0 0 0 0 683036.4 0 0 0 0 0 2868829.5 0 503271.6 0 0 0 0 0 0 0 0 0 0 0 3396477.8 0 3598929.1 0 0 0 4358959.3 0 0 0 557702.7 0 0 0 0 0 0 0 0 1995626.7 0 0 1016761.8 0 1005261.5 0 0 0 1946007.8 0 0 0 0 0 0 1742924.3 0 0 0 0 0 0 0 0 0 0 0 5308583.8 0 0 0 3151379.4 0 0 0 3252721.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 501623.5 0 0 0 988244.5 0 0 1501550.4 0 0 0 0 0 0 2334685.2 3026093 0 0 0 0 0 0 0 0 0 0 3323836 0 0 1238579 0 0 0 0 0 0 1078151.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2073485.4 0 0 1207050.9 0 0 0 0 0 0 0 0 0 0 0 0 1105007.4 2651907.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2108562.1 0 0 0 0 0 0 339.2523_26.4 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 339.2523 26.4 3;3;3;3;3;3 339.2887_27 43900105.8 11924505.6 22155330 21253969.4 30904941.8 21217893 12404450 55848155.9 21249063.6 25691986.2 15437505.4 18589266 26975491.7 19064274.6 26293323.1 31423449.7 25345138.6 30043510.2 23792961 42796115.2 39392449 18566569.4 11067032.1 25673335.1 27212324.6 16889137.4 17909143.7 20799210.5 14637661.2 14644631.2 32389082.4 28398857.8 20784185.9 29027500.9 7426309.3 18106784.4 32709160.3 28280110.7 19937661 29196449.4 16984163.5 15494914.6 29852070.1 34944207.5 21094676.6 14969760.5 37355645 18040422.4 25012226.6 20151203.6 17202996.8 11005505.9 16409342.5 13907850.1 28811968.3 16053471.5 38336458.8 25864460.7 28720822.9 23540299.5 20811726.3 30744749.5 14089218.3 23001044 23884126.2 28545757.5 12775501.5 20079567.5 20790027.6 31396276.4 34887927.2 32539118.5 16251495.2 19674150.9 22186625.1 16883278.4 19187760.9 18647256.1 43549695.2 36317031.4 0 23977121.7 18120686.4 23718213 13534799.1 11884103.3 17067487.2 19902572.5 30202328.6 29075128.6 15447616.3 24606911.3 18716171.3 13680387.4 28801585 44477637.5 48897039.6 21507260.3 23573177 16771243.1 14797962.8 20562953.3 18457952.5 19347182 41289584 35532338.1 20871226.9 28272709.8 27295720.1 29694477.3 20258742.2 26148654.6 20467215.8 20536443.2 24389390.6 18402415.5 25615139.9 23872572.9 30084582.1 22628004.5 21096258.1 26692082.7 20144459.5 18910544 21611100.1 73926969.5 16187899.8 20517421.8 22678302.6 27762541.5 21217683.9 23048626.1 19180475.2 25167548.5 25708283.4 24270366.6 22254449.8 9735097.6 20404310.7 25651770.4 18059105.2 21787627.7 21312457.2 19715287.3 20237422.9 53217294.2 15185327 15501259.9 16189566.4 11103968.3 6656549.2 16297724.6 29790734.5 19970868.2 11898874.1 18659676.5 24740616.7 23080015.1 25880671.7 21726688.2 17799832.2 16193811.9 26068462.4 35465245.3 22311161.5 25298302.1 24893886.7 33676510.8 40602849.7 20226536.9 24474125.9 16863029.5 13857769.5 14284441.8 31942355.1 18347491 39365832.3 26074045.9 38503076.2 23998750 23802313.3 16540719.1 27807109.9 24026059.6 41628511.9 13617855.4 18199070.9 11077948.4 19080315.3 21729849.5 17099460.3 21922710.5 46868494.4 39977321.4 36072368 17924066.7 0 0 21387229.5 20494484.7 19678646.4 17877016.6 20891093 19692003.9 19410392.9 20381313.8 26546292.1 22513285.9 14858490 23013388.6 29673827.9 24964094.3 15282483.2 23205781.3 36994362 13128930.3 17909705.1 23318485 25423931.9 22223439.3 24831936.8 25016850.3 15504276.6 13159283.2 18015603.6 38480757.3 7440138.3 31812195.9 31478524.6 49491567.3 29419385.4 35678366.3 33045408 26034461.2 5919815.4 8677013.5 15378820.2 43145423.4 7475736.8 26454518 24123491.9 24838190 20457178 23997843.6 17754977.9 19693521.7 44821978.4 339.2887_27 C19426 Glycidyl oleate M+H Unique NA 339.2887 27 3 339.3449_26.1 405365823.2 368718620.6 238121324.8 221120151 290335330.5 222291418.3 0 0 0 0 0 70770956.6 0 1202309197 0 0 105438791.1 84208012 20566864 0 65628467.9 4597644.8 61302159.7 241595709.2 0 34768745.4 37023416.3 0 66962739.5 94243097.7 0 0 0 139255848.1 52825036.9 0 0 133706112.8 33932872.9 0 887829595.8 3594997.8 0 0 0 16565417 0 802809590.3 4240486.4 5517112.7 0 3512542.5 14136913.9 13915657.3 45434276.1 37514935.5 833454993.4 72488080.6 1204213319 7259377.1 7427618.8 35073852.7 21263436.2 61615464.3 8610323.7 2183308.8 27925905.5 17754154 147150584.6 78170825.6 7119556 32114216.2 474274.2 7110960.9 15244601.1 14280580 99321777.9 10602349.5 298316261.3 388563101.2 1358521605 367659824.9 213740209.5 68600313.9 1924324.3 3561825.1 2361447.6 981579.8 1257721.8 11292892.6 113268791.4 2234720.2 25682127.3 63352785.4 2821516.1 2464809.8 149575696.9 23608256.7 26283138 25919539.9 39298890.7 54501064.2 56104028.8 38192820.6 106051962.7 0 36262315.2 280820519.8 67093378.6 0 0 46151164.6 35445734.7 33728977 34489468.1 37252619.1 48944146.2 0 54613483.6 0 52433319.1 0 35266294 129096679 45346676.5 0 0 38941161.9 36965248.6 0 35344617.2 44008101.1 88971259.8 36890619.5 147003683.5 86082629.4 61451661.3 32672940.6 38488804.7 37589946.8 35401451.5 38839948.1 34989826 43057136.8 38154118.5 0 1357617591 1338671387 41189346.4 0 659117703.7 883591429.8 211599346.5 624822296.9 0 81454464.2 5846848 0 52865502.7 15554097.2 0 0 33792917 146380383.4 0 2077483.9 0 17677977.2 98385397.4 0 66110220.9 34687311.7 0 36008464.4 47882222.8 70627048.1 156995814.9 59655513 0 807173387.2 808558.8 0 0 0 0 0 0 0 39926963 0 0 61545552.1 4435818.3 0 3106832.3 10621459.3 1130090051 866781152 10196040.9 107817640.5 36346543.9 34724193.6 0 107037785.6 628768458.3 0 0 0 19423158.6 136185132.7 737667200.4 0 0 217327350.3 2558244.9 0 0 0 0 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2195567.5 3313140.6 3496677 1933382.8 2360440.9 3612953.6 2646148.3 1967099.2 2626497 2286914.2 3423551.4 2660998.2 3889833.2 2582009.7 3114075.8 3742175.9 1785581.7 1211373.7 1280751.1 2678528 1579307.5 4073936.8 2108741.7 3671276.8 4695338.3 3779576.9 3341787.4 3412990.1 1304402.3 3168417.7 3096431.2 2496533.1 4946673.9 3927893.1 4425742.7 1999563.3 3867469.1 2841657 2666616.5 4390387.4 2866050.1 2489208.2 3125525.3 3072508.8 2503373 2599325.2 3577794.1 1863130.7 3509030 4121770.6 4788486.9 4801224.9 3006216.6 2310006.3 2877621.9 2293347.7 3581358.9 2756553.7 3946337.1 5112283.4 2364168 3119517.2 2731995.6 2002978.9 2497287.8 1790464.2 339.9019_69.3 - - - - - 339.9019 69.3 4 339.9041_17.4 732348.5 257078.8 229674.5 326873.7 240425 218822.2 220322.2 209350.4 224194.7 212280.6 236731.8 221749.3 243706.1 210419.8 218735 228547.9 198643.8 201961.3 205765.4 210009.3 204417.9 216243 204497.9 201316.9 211945.1 222663.1 175070.6 227281.6 195376.4 204721.4 195483.8 189503.4 200235.8 203283.1 229055.9 205803.1 211116.4 192436.6 228509.9 284882.8 284570 233334.5 236243.4 309570.1 226824.7 226168.9 219878.3 204696 258075.6 247839.2 274993.4 286672.3 326628.4 404756.6 512954 356658 201416.7 231457.6 190655.4 339172.6 262669.8 290376 253254.3 250313.5 293074.4 246936.4 221140.6 331192.9 220355.4 265119.4 220755.4 148603.7 169364.2 191199.9 128254.3 241397.4 258678.4 215560.9 268512.1 294354.9 187829.1 256314.2 225163.3 230192.3 227291.7 211591.4 263792.8 185599.6 196188.6 126983.6 172254.1 228797.7 195776.1 223035.8 166483.3 215309 172234 212785.1 151707.4 191319.4 122831.1 129888.3 271583.3 384387.4 231398.1 305127.5 199247.5 269710 260657.4 296586.8 316243.9 372237.1 312807.9 223009.5 232410.4 194419.1 287620.3 212566.1 210940.7 191248.4 245849.6 218010 191702 173031.5 192137.4 147106.5 268575.4 146255.3 186966.3 222367.7 217806.1 188266.5 238292.2 249505.8 196088.8 177003.6 150220.9 476048.3 202060.3 227967.1 202975.4 213806.9 186924.5 224265.4 189417.2 254932.6 308843.4 302761.7 211759.2 100189.8 131167.3 159340.6 207048.2 123528.6 375504.9 90605.7 205024 196630 260227.3 194026.2 223343.6 217984.3 244260.1 297969.6 234756.6 252909.9 162930.9 145908.5 247420.1 271834.3 282169.4 249625.1 287085.8 359454.6 155826.5 210900.6 350795.9 274029.8 219481.1 221696.8 199885.8 211556.4 225622.3 246204.9 270779.7 305145.9 237475 132094 228365.3 262143.7 222596.5 231633.1 269876.9 251445.8 281412.1 290519.3 238786.1 259753.5 199313.1 112189.5 111307.9 162272.9 215715.8 226662 203909.6 168689.4 205966.5 273683.1 260274.2 346293.1 234152.8 219199.6 316541.5 283135 254075.1 233066.4 284239.3 225385.6 272062.5 388140.9 181673.6 219391.7 154734.2 265255.5 204437 214397.4 188499.1 193217.1 254710.9 246308.5 200215.8 216740.1 180829.8 326202.9 518997.6 202316.4 275349.5 192511.3 240814.6 190574.9 233804.9 235823.9 186600.6 227413.1 229826.3 186557.9 271972.5 339.9041_17.4 - - - - - 339.9041 17.4 4 339.9202_54.7 5110798.6 3121839.7 2803605.4 0 2587551.6 2278929.4 1603415.1 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4344889.7 3846771.8 1712992.1 2332942.6 3512466.7 4484734.2 3134012.2 0 1435196.6 1431347.6 3014786.9 856411.4 4134510.5 1000418.4 1724913.1 1568393.4 666448.3 2485817.4 1960532.4 3205747.2 2407812 0 1797800.3 1485719.7 980188.5 2611756.9 7659682.4 3461646 1370494.3 2209542.5 0 0 2674052.5 7069889.6 3592463.1 0 2901996.8 1649253.6 1365842.1 2105206.6 2555422.4 1557568.5 1707791.4 2121037.4 2375117.3 1748261.2 3961116.2 6869024.1 2120246.5 2210837.5 1740286 1399063.3 3340944.7 1185724 2463618.2 1846924.7 2069245 0 0 2861425.2 3482797.4 2522617.9 2132851.5 1555175.9 1487839 3204291.9 1668288.9 2019396.6 1819300.4 2168627.9 3117411.7 1156898 2605725.2 1568720.9 1493642.2 1472961.5 1656392.4 1919394.8 1532094.2 1936440.4 0 0 6889033.8 0 0 0 1880002.7 4555875.4 1607817.5 3168111.2 3766650.2 2673771.4 737049.4 0 2145156.1 1525683.6 0 3122403.5 2339216.5 3191980.8 2351742.3 3763554.4 1118860 1511436.5 3424461.1 2914669.9 0 1308764.2 2875075.1 1903220.7 3079293.3 6000935.3 1243170.1 2814451.3 2391780.6 1073813.1 2479618.7 0 0 1117206.6 0 4107564.8 4146392.2 2037740 1399490.2 1755373.1 0 111526 0 0 1144812.1 339.9202_54.7 C07461;C11322 Chlorothiazide;4567-Tetrachloro-2-trifluoromethylbenzimidazole M+2Na-H;M+NH4 Multiple InChIKey=JBMKAUGHUNFTOL-UHFFFAOYSA-N;NA 339.9202 54.7 4;4 339.952_68.5 78928 601898 775080.7 0 1832180.9 0 0 0 0 0 1400110.8 2374955.4 1509145.4 1046811.6 0 0 1643480.3 1188615.6 3627663.5 709352.1 0 0 0 1747200.8 0 0 581115 2758196.6 0 1106372.6 666144.7 620998.4 879283.4 674143.6 0 659418.5 562394.7 0 0 359309.6 0 0 0 0 0 0 0 0 189434.6 154469.4 2704039.9 0 4434126.1 2056344.4 599509.6 304241.2 0 0 355597.6 1771611.9 2003996.6 3696419.9 1741077.3 2486910.3 2040985.7 319001.7 0 1339904.1 485909.4 487750.9 1895580.5 521103 0 0 0 499912.8 517817.6 2183017.8 527864.4 0 477771.7 0 0 653744.6 1434839.6 0 346150.7 1109666.1 387884.9 550480.9 429847.8 671089.5 0 0 685962.4 0 685681.6 550335 0 623132.1 0 0 832579.8 4425285.8 0 0 1061033.1 1339361 487191.3 399007.7 1371127.7 1443043.9 973802.6 605543.1 1170758.2 0 608967.4 4010139.2 477581.1 0 0 1528605.8 1332241.5 0 289936.9 397852 0 558024.5 1836677.3 0 0 1496282 825379.3 420913.8 238708.4 823811.6 1114744.9 0 0 0 349653.5 0 328847 0 2344720.7 1770443.1 0 0 0 4160463.8 269516 653195.6 2923993.7 783421.1 0 0 0 1312778.4 0 0 0 0 547913 0 295960.8 0 0 0 328990.8 0 0 0 0 0 1193322.6 2228660.5 1386531.1 3004045.2 712142.9 0 468371.3 1214887.3 0 0 1694880.7 549374.8 0 680806.1 1537477.7 0 0 406712.8 1838977.3 391721.1 387878 1291956.6 535385.5 0 927499.5 0 0 0 424679 320077.7 363360 408696.2 3356205.7 0 0 982833 444944.2 0 0 0 1376913.7 246658.7 0 417144.6 0 1317842.2 492372.1 1316721.1 0 468667.5 478830.1 1077908.6 1039113.7 3220239.9 0 628921.9 3312998.7 504935.9 0 0 0 709606.7 0 1681570 1270575 0 0 0 0 712422.7 0 2005177.1 917723.9 339.952_68.5 - - - - - 339.952 68.5 4 339.9602_59.6 2937529.7 1227172 4250894.8 3389616.3 2083941.3 1464306.3 1354151.5 1101074.5 2276556.9 2439965.6 567457.7 1266417.5 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2273087.1 790394.4 1210906.8 1682855.6 1158654.3 1604605.9 2630257.2 2296444.6 1954581.9 2241113.9 2969798.2 1682092.3 980322.7 1054926.9 1300334.6 2227472.9 1937307.4 2383460.4 2327266.3 879437.4 787369.8 0 1388305.2 1856594.9 1679646.4 1764961.1 2134749.1 1655405.4 2214464.1 1504104.2 2657370.8 2770018.4 1579076.8 1352087.7 2939325.6 792878.5 1379553 931901.1 2097833 710350.7 2107784.4 1005196.8 2365400 2289095 2324761.3 1559682.6 1421508.8 2031463.4 1343813.7 2576150.9 2544400.4 2509099.3 1753401.6 1501246.5 1233585.2 1736098.7 1286482.7 2433324.7 1213606.2 1214422.9 2487813.7 655314.3 2094639.6 2076814.8 2600106.2 2306086 1581492.6 1840240.3 2733861.5 2277430.5 646128.9 2440422.2 1046452.1 2272110.3 2189624.8 1266563.8 3745791.1 2675130.1 1823137 1839175.3 3098149.2 2159368.5 756101 1040879 2137570 2149320.4 1863980.9 0 1088434.2 860992.5 3449956.2 938429.6 1149756.7 1885613.9 2358990.6 1448072.1 2117564.6 1653329.9 1751556.2 1309872.4 2286427.1 994964.9 2571145.6 2433235.2 1463045.1 1604692.5 2546168.5 2670415.3 1868360.5 2011876.9 1168276.6 1122944.3 1467862.3 1659852.9 1259670.2 4041028.3 1838388.6 1825888.3 0 2244524.3 1599594.8 1006732.8 2110748.5 3374747.8 1647452.9 1756511.1 1314792.1 3186581.3 2114206.5 1565042.6 1940068.7 339.9602_59.6 - - - - - 339.9602 59.6 4 340.0153_207.1 0 0 0 0 858831.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 521390.6 0 0 0 0 0 0 0 0 0 0 0 0 213754.7 0 0 0 282030.1 771880.6 666057 0 0 663128.4 532862.6 0 0 616711.7 530209.2 724910.8 417963.2 0 0 791083.6 0 643686.3 513172 551413.6 497082.5 216294.8 0 806008 583453.7 0 0 628383 432127.5 0 3140055.9 399652.3 679613.1 446638.8 483577.3 0 557096.6 772194.6 397612.7 408121.3 470646.8 562864.1 605757.7 617470.1 430058 0 326815.4 513503.3 0 0 292831.8 0 0 391492.6 0 1044628.1 0 0 355831 482152.6 966572.5 817576.3 555135.6 0 803917.4 554733 0 520061.1 958676.4 0 104025.7 0 0 0 0 0 0 0 0 319313.2 0 717900.8 393635.8 0 254242.7 0 0 0 0 521689.7 0 0 0 0 364245.1 0 511290.7 737945.4 47119.6 0 0 0 0 1221728.6 0 0 0 0 0 0 0 0 0 175527.4 0 309056.8 494181.5 311840.8 0 159691.6 581429.5 284333 0 0 0 458556.7 0 0 2322143.6 0 530788.8 0 345368.6 0 415126.5 675516.2 0 0 692530.3 752658.4 0 587577.9 0 1064223.2 0 851143 268870 468232.7 537860.5 0 637599.1 0 0 978741.1 1463277.6 655353.9 0 758132.8 554466 712460.4 771964.5 571611.8 406092.5 747772.8 564951 205498 763602 349484 1069368.5 1148244.7 588841.5 586332.4 508548.6 501366.5 694636.1 0 407657.1 2796545 1080965.4 212742.4 556364.3 0 857934.3 361186.5 218942.1 668498.1 632169.5 137728.2 0 0 414830.4 300302.5 694450 0 279939.7 490794.5 0 542572.5 0 0 251393.6 0 340.0153_207.1 C11182 Prochloraz M+H-2H2O Unique NA 340.0153 207.1 4 340.0802_71.5 1470485.5 2880571.2 1000557.8 1499131 943218.2 0 0 0 0 0 1355773.3 0 0 0 0 0 0 1076152 289776.4 0 0 0 0 1767388.7 0 1518973.2 1593145 887622.1 0 1838545.6 0 0 496348.2 0 0 471915.2 1597374.7 0 0 0 0 0 0 0 0 0 0 2425302.3 889484.8 659592.7 3409749.5 3055121.9 2030477.9 2166549.3 1158277.1 457516.3 0 0 0 630563.1 0 4786906.9 0 1139146.5 933468.6 890335.8 0 0 561657.5 0 2798107 0 0 0 1800186.8 2023375.7 0 0 0 0 1140523.2 0 0 0 0 0 0 661575.4 0 0 0 586408.1 0 0 0 0 0 1121912.7 1163279.2 2739247.6 2916562.8 1296981.8 1181200.8 0 0 3307738.6 951571.6 0 0 499313 0 734516.7 0 0 1699393.2 0 2131656.5 1065285.3 0 0 0 1520400.4 0 1079989.7 0 845173.9 0 0 676066.7 0 0 749613.4 0 0 0 847310.1 0 0 0 0 0 0 0 0 1729196.2 399705.7 2371500.5 2593956.1 4473156 2109207.4 1903257.2 0 0 0 0 0 0 427394.7 0 0 0 0 727190.6 0 0 0 0 0 0 0 0 0 0 2282142.5 0 0 1487566.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1230580.3 881839.5 2614922 3423400.1 1356258.8 1369038 2084094.2 948911.6 338603.2 989469.7 0 0 0 1153035.7 0 0 0 0 565706.5 313445.9 0 0 0 0 0 0 1963748.2 2016353.6 0 3871202.2 776983.2 822003.7 0 0 0 0 0 0 0 0 0 0 805574.6 0 0 0 0 713738.6 626461 1792813 1437721.1 340.0802_71.5 C11127 Triadimenol M+2Na-H Unique NA 340.0802 71.5 4 340.2122_21 0 0 0 0 5577826.1 1267163.3 665572.7 2359997.4 3048278.5 1502455.3 1406839.8 355940.6 2512794.5 423612 221911.9 2497804.7 1177889.8 13297406.7 207806.4 6051216.3 0 746233.6 184346.3 0 11543213.6 0 0 1596708.9 2173002.6 2473926.4 721904.4 3074884.8 2763441.3 651009.1 2449089.9 3133059.4 3152049 6319043.3 0 9504854.3 596719.1 464831.5 2620710 5882495.5 357208.7 1661059 2352475.6 1841407.8 0 0 0 0 0 0 0 4153108.5 0 1984962 0 1842592.1 539618.2 3965847.5 1543744.2 5560177.1 405164.6 4892811.9 0 4654692.1 3082763.5 2662973.6 3989584.3 1056865.6 447703.7 0 0 0 0 583996.3 261978 10817323.4 0 1548658.5 1098403.9 770341 1370236.4 195798.8 3625935.4 684365.1 2193332.7 5782219.4 0 0 6384216.8 8462580.1 0 1983646.9 1805437.5 0 0 0 0 0 0 3164624.1 0 7286224.4 6104740 0 6451677.9 2376702.1 0 2264466.4 0 765688.2 3103686.6 0 3413658.4 0 4213025.5 8149294.6 0 0 2555326.1 0 826908.9 3306202.2 0 434107.8 8435922.8 7437322.5 0 5862814 1839456 656402.8 821625.2 1215369.6 4408273.7 0 3777615.4 1716244.8 0 0 0 0 2713424.1 1156945.5 0 0 0 0 0 0 1911788.1 0 0 693838.1 3299119.3 1158897.2 1243552.2 0 3008607.8 1448845.6 0 2409221.8 0 0 3163915.3 2235690.9 16966730.4 3456349.5 5505889.6 0 1022223.1 0 0 1060566.3 0 0 1308227.9 1083602.3 919838.5 0 2326482 1086328 2185773.8 7060687 1855135.3 1293705.7 824458.4 2259910.7 1228184 3794812 2165502.1 1107297 8317149.8 1021166.2 0 0 0 0 0 0 1445242.2 1680146.1 274368.5 1312126.6 6014195.5 2235157.7 0 750444.3 529482.6 1380454.3 0 2242356.7 1184833 553489.1 2266284.2 886178.6 5710942 0 3410263.7 0 0 0 11403891 0 1909046.4 1746653 1895045.6 2498249 0 3292370.5 62013.1 389190.3 0 2090449.3 1267728.8 0 8772434.6 8618573.1 68889.2 8449265 1226030.1 0 0 0 0 340.2122_21 C14752;C14753 alpha-Zearalanol;Zeranol;beta-Zearalanol;Taleranol M+NH4;M+NH4 Multiple InChIKey=DWTTZBARDOXEAM-UHFFFAOYNA-N;NA 340.2122 21 4;4 340.2483_26.2 7262552.7 994683.1 4559376 3902274.6 7947705.1 18193109.2 11847701.2 6208761.8 15350581.3 29696092 7329726.7 12374481.6 8156129.7 5937142.8 6246686.2 8158222.8 8421044.3 15037730.4 23773456.3 11311690.7 10661837.6 25617838.3 11504488.9 10260461.1 11549382.6 5615293.8 3080892.7 18041129.1 35382341.1 8942658.4 10912571.6 7569391.3 19770636.4 7517755.1 18975857.1 13686653.9 19756435.8 15316843.5 8054528.2 12765525.5 6506844.6 17536784 14122975.2 9454926.8 19873384.6 26893107.7 9330646.7 5942992.3 4296529.4 2696410.4 3250502.7 2743236.6 2536008.5 4934414.7 25827948.7 9978245.9 6442727 20930355 0 8781202.3 13188220.5 17464184.2 8622577.3 19158552.6 14510710.2 23052226.3 7423716.5 9685052.6 6922972.4 19683823.2 10448850.9 16780465.5 22607246.4 19886138.8 1329167.1 715606 8940833.5 18051396.9 9558726.1 9194626.1 12335273.9 6270440.9 24571888.8 5327902.9 20395707.9 8593617.9 24764451.9 7914632.7 18899089.5 12718829.3 6268560.4 6981223.4 5452363 5704039.9 6886957.7 10274990.4 16924873.2 6456151.8 1478576.8 3052923.7 2030456.2 3143006.1 1954700.3 10160563.4 13233503.6 12782460.6 14622772.2 20128824.2 12540334.3 23907363.6 17253800 6070008.5 24621796.8 7559842.7 8918066.3 21207711.1 24708950.4 7541559 20362273.9 13342552.3 5768949.8 16126938.1 11099625.6 5925254.7 10607371 9920093.3 15224396.5 6643168.1 5623965.4 14602696.2 4320944.9 35470052.1 17285181.5 9386982.5 5936968.7 30260111.6 8493858.6 11755896.9 9103080.7 8927107 10640967 21582539.1 6464492.8 4394923.3 16422363.6 10845898.2 0 0 4987452.4 5108538.5 0 0 15201512.5 6795199.8 14061884.1 4606305.3 9394349.9 8466252.1 8382746.9 17423361.3 22019489.5 18014234.9 5418790.1 7701398.1 17384346.5 45672157.3 12968202.8 13270439.7 9184116.2 7426612.4 4281155.8 15843467 9257237.3 7880364.2 4583843.7 6354076.7 6716498.8 6807496.6 21563011.4 18592045 18405136.3 15125384.9 14792338 10305561.6 13375901.8 13683300.9 27826864 11685244.2 10520499.9 6336276.7 8354177.8 5901898.2 18825445.7 13819602.6 19328514.2 10114237.4 0 0 2936008.1 2459859.3 848370.3 187752.7 16440593.4 16602618.2 11446083.8 15324150.8 16100645.2 8485012.4 19386659.1 19502120.4 11030374.7 13861348.4 21997902.2 7011591 18723246.9 6683981 28056741 16829544.5 8453238.4 16325147 11353935 15571420.1 2216771.5 0 7038513.9 17964877.5 7931682.6 16651508.4 7130720.8 7898172.7 25591111 12241257.7 7233955.8 8324288.9 0 11109767.1 10876669 14264801.1 32597212.3 11542038.6 4761882.5 11452928.9 6294156.7 612194.7 1902043.8 3953031.7 8613164.1 340.2483_26.2 C07811;C10399;C15494;C17158;C17495 Hexocyclium;Rapanone;Decylubiquinone;6-Decylubiquinone;23-Dimethoxy-5-methyl-6-decyl-14-benzoquinone;Plakortic acid;8-Gingerol;(8)-Gingerol M+Na;M+NH4;M+NH4;M+ACN+H;M+NH4 Multiple NA;NA;NA;NA;InChIKey=BCIWKKMTBRYQJU-UHFFFAOYNA-N 340.2483 26.2 4;4;4;4;4 340.259_17.1 5733896.6 1422150.9 1150267.7 1996712.8 7055432.1 17929611.3 1344071.4 3648219 14870191.9 16974506.6 3936929.1 13131306.8 4968632.8 6047244.9 1272019.6 1273835 1268295 12620673.7 1249563.9 10058299.6 13634246.8 14737862.3 4293403.1 13811251.5 9046392.2 2193656.2 1314387.7 8784074.3 35021833.6 1259492.6 1266622 8543366 17393994.1 4255491.2 1258235.3 10884498.9 17307144.1 13597185 6994147.3 12412301.6 1277591.2 13465040.7 13705433.9 11597045.2 31489379.9 12033613.8 4972551.1 3755913.4 1221641.4 1033825.6 1917473.9 2061077.5 2463228.7 4473697.3 8794673.3 11127476.4 8297907.5 18016033.6 7443846.2 6418153.6 4907443.2 21652444.4 5696888.1 16324248.5 10172023.6 30833752.8 8106724.1 3314767 8363962.5 5649544.6 196612.1 8690026.7 283080.6 17840090.3 983517.4 708106.7 3434360.1 14202876.7 4381840.7 6456749 9250194.2 5287354.9 24480784.3 4711320.8 17611871.9 6939378.5 9693179.8 3306526.7 14367229.4 9625660 2335933.6 2743447 2376983.6 6660522.1 3324579.7 3918376.9 23395607.1 165553 0 1136897.2 2226585 1390872.9 968810.2 8436137.7 17362548.9 12345713.4 12933339.4 8289262 3825857.2 1014873.2 23228228.9 1044324.3 21360537.3 3027895.8 3466886.1 8581632.5 1038648.3 4994448.3 7802060.6 5699130.1 2900826.8 21404035.6 10309704.6 1018277.2 6330608.3 4033160.1 23890163.1 3220012.8 4586702.3 6006359.3 3722098.8 28341224.9 25076491.5 9353958.8 4160841.7 11090067.3 1069582.3 13657874.2 4024778.1 3896050.7 9056100 30074080.2 6517306.7 1096029.6 12395587.3 10537688.2 3323725.2 8668219.5 4465817.2 3101956.9 4895161.4 2094992.9 8002352.8 5060373.5 18517579.2 1951749.4 8035501.7 5960175.2 10352686.7 5017493.7 325071.1 6896666 1411696.7 2428592.3 24793890 20941449.8 18171956.7 11377856.4 3485027.8 3735626 2362161 7314781.1 7666452.9 793814.8 269751.3 3598418.9 2630851.4 3215371.9 28502998 12480116.3 22674424.1 13660787.4 5594506.3 3046618.2 19825640.1 5250647.6 21993888.1 15775268.4 12566256.4 6258825.5 5041508.6 343544.2 24644158.1 19181471.9 20023044.6 5046698.3 5730698.5 5464843 1099142.7 433142.3 0 67466.8 12028450.2 5588619 8222113.1 14033587.6 37476.6 2630281.6 7527028 8871102.5 7871896.7 6727361.4 26005591 5181852.9 22174699.3 4557369.6 33954936.1 21270330.8 2395422.6 20814697.6 5766502.2 11535093.6 1987942.7 7077070.6 4874925.6 18290027.7 2512259.4 19274538 2469116.6 7645901.5 19468332.6 11016065.9 7778978.7 5523945.4 8822227.1 9433168.2 7473571.6 4295147.8 39418.5 6513916.7 3583313.8 13401948.4 2308677.2 147380.2 63039.3 1546365.5 5593813 340.259_17.1 C02945;C02956;C03072;C10806;C11328;C14254;C15638 3beta-Hydroxysteroid;7beta-Hydroxysteroid;3alpha-Hydroxysteroid;Funtumine;Leucyl-leucyl-norleucine;5alpha-Androstan-17beta-ol;Androstan-17-ol;3-Androstanol;5alpha-Androstan-3alpha-ol;Androstanol M+ACN+Na;M+ACN+Na;M+ACN+Na;M+Na;M+H-H2O;M+ACN+Na;M+ACN+Na Multiple NA;NA;NA;NA;NA;NA;NA 340.259 17.1 4;4;4;4;4;4;4 340.2847_26.2 7603327.5 6438794.8 10922839.1 9868344 5898248.9 3872750.6 3469348.9 4348441.2 7211721.6 12329269.6 5037406.1 2967426.6 3406318.2 1426147.6 6043640.7 3478441.6 3432157.2 6140177.1 5948058.5 8379209.4 12101327.2 7026062 2896378.4 5525904.8 5047048.2 12235689.3 10280181.8 4602791.4 6334908.1 3394966.5 5019538.8 3689838.8 5753424.3 8793131.3 1888259.8 4559719.5 6967819.8 4434255.4 3517144.7 7244196.8 2567041.2 3870761.3 9253856.6 6152333.4 8373457.5 4254331.9 4726185.8 4014654.3 9363214.1 7313924.2 7601161.6 7753076.7 9918772.7 14756537.8 3611505.2 3904604.9 7316890.6 6628368.2 0 5011624.7 4046489.8 5758216 3441742.2 3155967.1 3723877.8 7842080.4 2496775.8 4502056.9 7475601.1 7491480.7 5871373.3 6964687.7 3638842.2 5967263.8 8375954.3 10185823.8 3860706.9 4874906.1 6559867.4 6282540.8 3357060.6 4408127 3864953.9 2635103.8 4444606.1 2617068.1 4693625.4 3983395.9 4311394.2 5446660.6 3073231.4 5950843.5 4096846 3634827.7 2968723 8180411.8 6505589.2 12963788.8 9327385.5 9529417 6286800.5 9154061.7 9855921.5 5219546 8108554 5285680.5 10449208.3 5653671.4 9284692.5 6370315.1 4685740.4 5151516.3 5746967.5 4567564 8995245.1 3413123.7 5627508.5 5909234.3 8457573.7 5628806.1 1727121.3 9062395.9 13553422.5 9782683.8 5806654.5 7642613.9 3264366.9 7271676.2 4553388.5 5348145.1 3454209.9 10385444.9 5272983.1 6289478.5 4631714 4084468.9 7875007.9 917.1 5504529.1 9455482.4 3194370.8 4807922.9 2277730.3 705242 4101759.1 4485084.3 9093455.3 0 6460422.9 7792442.4 12756697.6 7509475.4 3394660.2 1245955.9 3122956.5 3328335.1 5757917 5281358.9 4467709.8 4948962.8 4971499.1 4414005.5 8382798.8 9120370.6 4838641.5 5077827.2 5287482.3 6084383.5 6447003.4 5164642.1 6408351 6451295.7 3532260.9 11900110.1 9196225.3 4995872.5 14985388 3117040.6 8008311.1 3835077.6 6619697.2 3089096.3 4516547.1 5955353.4 8497045.4 3283635.2 6254350.4 7234505.2 3246545.4 4895252.2 2387313.4 3669992.9 4912880.5 8638151.5 6616142.9 2779459.2 0 6623133.2 8302898.1 7480935.2 8130222.3 10131594.2 7532258.5 4439949.6 3568590.9 6142111.9 5268586.7 3319807.3 8369513 4073839.9 6159649.8 8062601.7 7058403.7 4865469.3 2522289.2 5662332.2 18527647.4 6423471.2 5306985.2 5138934.3 8095960 4876201.2 0 0 3674037.3 5211488.2 3176915.4 3825471.8 3597451.7 3986887.3 7776466.1 6463769.9 4774061.2 3771771.2 2485104.9 6693522.6 2406516.3 5820102.8 5070870.6 5669663.1 2640219.7 6792168.6 6468065.5 10134984.5 8072882.7 8025941.9 8498312.5 340.2847_26.2 C12144 Phytosphingosine;4-D-Hydroxysphinganine M+Na Unique InChIKey=AERBNCYCJBRYDG-KSZLIROESA-N 340.2847 26.2 4 340.2929_27.1 5172577.2 0 16106596.1 6442077.7 4506464.9 3240130.7 3034363.9 6506182.4 4028814.6 4530878.8 3506642.4 3704529.6 4390693.8 3377646.6 3872802.3 4175810.7 4551667.8 4464212.1 4508840.7 5025618.4 4462750.1 4030412.6 2363320.2 4399100.7 4377426 21135732.6 24154537.5 3655775.9 3352634.7 3481480.7 5387009.2 4345197.2 4161325.9 4327121.9 2780377.9 4172820.6 4512846 4394716 3441105.5 4255340.8 2483090.9 3059770.5 4487762.1 5076381.5 3709300.3 3568246.6 5361687.5 3877211.3 11225808 8326884.6 5382533.3 0 6456548.1 5372710.8 4787345.5 2618938.3 0 5239473.2 0 3760490.1 3915362.3 5688279 2506005.3 4335168.7 4327534.5 5220144.6 2863709.7 3980116.5 3861236 4977398.3 6031726.2 6523118.6 3642352.3 5257263.3 0 0 3568523.7 3242382.1 5108086.5 5128120.9 0 2985531 3594565 4112374.7 3171227.7 3085354.9 3691520.3 3882752 5472744.2 4598787.7 3004920 4344510.7 2918303.5 3759306.1 5321857.3 5977512.5 7051527.2 29907861.9 0 5044072.5 0 10900926.9 0 2927379.9 8144654.8 6209321.6 3521359 4175346.9 5986794.3 5155055.8 3174699.2 5118257.2 4050096.7 3265321.7 3669772.8 2625654.7 4273999.9 3958906.9 5465259.7 3335748.1 3773659.7 5224788.3 2929142.3 13281074.5 3482856.6 17890898.8 3317024.5 3772933 4047841 4616589.1 3391987.4 4553489.1 3465496.7 4503548.1 4693956.7 4044767.4 3986683.7 0 3447054.2 4620719.1 1971319.7 3435945.6 3223542.5 2446474.7 3657347.1 11785188.2 0 0 24599195.4 18830431.2 0 0 5804742.2 2179339.1 2565968.8 3114638 4232003.4 4147511.8 5323985.4 5885920.3 2274204.7 2981935.6 3830752.8 5884181 3240083.5 4377627.4 4698579.9 5215890.9 6867637.4 3214750.4 4230897 1988487.2 2896931.9 0 8097891.2 3084278.5 6241969.1 3827510.7 6305924.9 1328147.3 0 3881067.6 4582980.3 4545292.1 6057463.4 3324876.6 4513935.1 4944733.4 3868156.2 4101163.5 2133625.7 3534968.5 9403963.3 7295587.4 5797578.1 2358940.6 0 0 21711055.3 0 0 0 3907106.1 0 0 3195464.3 3852947.5 4139494.3 0 4714926.2 1321892.4 3604795.3 0 2061820.8 7480805.1 2590789.4 0 0 5177671 2469077.6 4976847.2 0 0 0 3006934.3 9231702.3 1362493.4 5943613 5549430.8 12929204.9 4960065 13009757.1 0 3935434.4 0 4440628.4 2035556.1 10497361.5 5166132.2 6651436.2 4285748.8 3895446.9 4310220.3 0 0 5121300 10368007.2 340.2929_27.1 - - - - - 340.2929 27.1 4 340.3478_26 52039531 39545071.7 25357062.9 18377836.3 32517102.3 26074196.4 12672634.4 0 0 0 128127.4 8071340.9 1006924.2 137357478.2 0 3035816.5 12816688.8 8912671.2 17959700.7 0 6756273.2 1064117.6 7785245.8 28050851.1 1329179.5 0 0 0 6972152.6 11097288.8 0 0 0 17177021.6 5885867.8 2090472.4 0 13951938.4 4995647.6 0 102849335.1 3514089.4 0 0 0 2649403.4 0 91701916.7 0 0 0 0 0 0 4087725.4 3740705.2 93426987.3 7071941.9 134340962.1 0 0 2340866 892751.5 5961553.5 0 0 1736219 1410405 16774072 6970052.5 0 2080485.2 0 854572.2 0 0 12110951.5 4562939.7 34361693.2 45332572.1 146618105.4 39855777.3 25359067 6854760.9 0 0 0 0 0 930035.9 11689430.8 0 1833923.8 5696164.7 0 0 15427980.6 0 0 9155433.7 0 0 0 0 13208803.4 0 0 37595553.9 8956532.6 0 0 7341182.2 0 0 0 6338019 6940020.9 0 7566602.8 0 7711614.2 0 0 12920310.9 8106835.4 0 0 0 0 0 0 6498099.1 11601292.7 0 18782826.9 11273492 8600293.3 0 6413314.9 7733147.5 7873021 0 6207861 6800706 0 0 148195444.1 149269034.4 0 0 61801390.7 82116222.1 19716031.1 60874829.1 0 4453509.7 0 0 1727280.2 0 0 0 543321.9 11156605.5 2134195.9 0 0 0 5417381.1 0 2862533 647078.4 0 7632801.3 0 3717447.3 12012197.9 2731355.9 0 79460870 0 0 0 0 0 0 0 0 1484719 0 0 2981518 0 0 0 0 109077395.3 122158216.3 0 6836896.7 12692732.3 10467510.8 0 10959137.8 71699413.8 0 0 0 0 12973149.9 88273837.1 0 0 23505133.8 0 0 0 0 0 0 0 0 113119337.8 120711550.4 0 0 0 0 0 18120705.7 0 0 85533537.9 0 0 0 0 0 0 0 668040.9 43261439.4 1430916.8 48896345.5 49454022.2 0 3541310.2 340.3478_26 - - - - - 340.3478 26 4 340.3577_26 10516201.7 0 0 0 0 0 0 0 0 0 0 0 0 2386967.5 0 0 0 0 11721791.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1285284.8 0 0 15913698.7 0 0 0 0 0 0 14582312.2 0 0 0 0 0 0 0 0 9770585.4 1385937.6 15084753.6 0 0 0 0 0 0 0 0 0 0 0 96965 0 0 0 0 0 0 0 6071142.3 2913619.1 38218180.2 12636531.2 0 0 0 0 0 0 0 1231486.8 2622693.6 0 601477 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3275147.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3357607.2 0 0 0 2090047.5 0 0 0 0 3139757.9 2054551.8 0 0 0 31190032.8 30323353.4 0 0 0 0 0 7563668.2 0 0 0 0 0 0 871928.7 0 0 2382940.5 0 0 0 0 1780828.5 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 1531445.8 0 0 17256082.5 0 0 0 0 0 0 0 0 0 0 0 1175200 0 0 0 0 0 0 0 0 0 0 0 0 14658416.6 12295952.8 0 0 0 0 0 0 0 0 25885621.3 0 0 0 0 0 0 0 0 8064525.2 0 5613536.4 0 0 0 340.3577_26 C20338 2-Octyl dodecanol;Octyldodecanol M+ACN+H Unique NA 340.3577 26 4 340.6845_52.5 4014648.8 41555523.1 21076633.8 21275139.9 18285039.8 3614142 5859007 3476502.8 13837079.4 13337993.5 6520691.3 6711981 1696613.5 11727632.6 5136542.4 2422200.3 5206448.9 5207877.7 10582320.2 9766316.3 3671408.2 12128781.5 10764296.4 17474903.9 6331346.4 22399340.1 22431561.5 13572471.3 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5599895 17223503.2 9693289.2 6663831.9 7969025.7 11326139.4 7855912.8 8014213.6 7508555.1 10527025.7 8844449.4 6104764.3 0 7260247.8 10226980.9 6443883.2 8765811.9 7988871.6 5301156.6 6150627.3 17458585.7 34478824.6 35222352 49656123.6 35180150.4 28004862.7 7897182.1 7672833.7 7476764.7 10524771.1 2793506.5 8642491.7 5675870.8 7771558.6 8372943.7 7658189.6 12633516.6 12637586.9 9925271.3 9957258.2 10432166.6 11602761.5 7263875.4 8576248.7 13385610.5 9541799.2 9043660.4 4083927.8 28509144.8 14716831.3 7511487.5 9011062.2 10186727.4 11750369.1 3412694.3 12902917.5 11767821.8 5694659.1 6309095.9 7834420.3 7169499.4 16426531.4 6435006.2 8207542.3 6091117.3 10043088 9716455.5 10361194.7 6878543.1 8869443.4 6125750 35974854.7 35040318.9 47135092.7 51819087.9 22005287.6 22881880.6 9420666.3 5754238.5 6982904.7 9476780.6 9707770.8 6587192.5 6951625 6961000.6 6969463.5 8482308.4 7838386.1 7480265 9516267.6 5671619.4 8973162.8 10095065.4 5855053.6 4368404 5039509.4 8238652.4 23251786.8 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6546187.4 7350914.9 19701741.5 17976994.4 5910685.3 6583319.2 5798057.9 7272693.1 8202244.9 7204213.7 6618796.9 7227425.1 6672923.4 7827501.7 7288891.6 6938566.1 8185748.2 6605320.1 7929149 7166755.8 6328160.9 7147720.5 7997060.9 8599285.5 7801241.6 19760718.5 20352253.3 20228039.6 23229225.8 20211583.7 22014516 6089856.2 8619143.8 6076703.9 5623608 7332799.5 6063626.6 6902707.9 5769591.8 6729173.1 7667850.7 13394484.6 6647615.9 6705572.6 5807984.3 6521741.9 5680441.9 7665313.3 6018001.2 7281762.7 8203179.7 21135149.3 20186183.9 6823100.7 7351628.3 7932348.1 6771680.3 6700411.7 6872998.1 6825182.8 14908985.3 7107073 7121240.5 0 7529613.5 7614258.1 6303874.4 7812008.3 8087034.5 7403179.6 9311244.9 6925015.8 19435155.8 20465971.2 19713271.2 7551834.3 340.781_57.2 - - - - - 340.781 57.2 4 340.9641_59.1 45090802.4 40333942.2 49839765.7 51952045.2 30618590.2 24586285.4 17275403.2 20500970 29741080.8 30221077 17018238.5 20959650.9 25005841.4 21845190 17669786.2 20078469.4 25093210.3 27546313.3 29414013.6 30504330.7 33720111.8 20799361 17932565.2 17869772.3 31260201.3 37258756.2 35715719.8 32518550.8 27442618 22421802.7 30088283.2 25501206.6 35077641.3 20230043.8 28407227.4 22449431.9 31501129.9 29898708.6 18956948.3 29776990 31061350.4 27288371.9 32544747.2 33828125.5 28052707.6 29629033 43965727.8 41445961.9 39848172 38632294.6 52485902.3 31527256.7 63714136.2 47657591.3 28645536.3 25975577.3 24524530.4 33281198.9 16673104.4 21165746 28671434.9 18298428.7 25013015 18909080.7 20058343 30696308.1 30597670.6 22154422.2 26660689.7 31472368.8 28867935.8 37690048.3 31995121.3 29587137.2 39830215.4 42984333.4 25528874.2 23826716.3 29583637.9 32004789 30673631.8 20883819.4 37738934.6 24107708.1 21372490.2 27988585.3 30884285.6 22072598.2 31971875.1 29922053.6 21759918.9 28297624.1 42971313 20935721.6 32818342.4 23840652 35933179.7 51963777.2 47339534 30613347.6 26155965.3 47293528 34505792.1 15092615.1 31350879.3 20405314.9 31640627 38425748.6 27431973.2 28621817.5 21868699.5 21347257.4 29347223.3 27691880.2 30929068.2 29001546 29675008.4 18912124.7 24244280.7 31298501 21526015.5 30010006.9 29195409.6 39343596.8 35314265.3 32187469.5 51353695.9 24262259.2 19353537.3 22336998.6 22851413.1 37351172.5 39112194.3 34332345.6 36130968.6 18305717.9 19182172.6 0 22179624.6 29817214 26924195.7 31081870.4 27199435.4 26428697.4 35678961 21077868.6 59384765.6 50011735 28889448.1 27647639 48934894.2 18467404.4 18880789.7 19145994.6 21222804.6 11565045.5 31747394 18965002.1 40393500.8 30976074 31190842.1 33766015.8 26613182.9 34512648.3 28275826.8 39689722.5 39138737.6 37618305.2 20882005.4 18856943.4 23883104.4 25438446 24319644.3 38906560.3 25756656.9 25913321.9 35816622.1 21169532.2 33944772.6 32544870.9 37377284.7 32163913.4 24616652.2 34895627.8 27284870.8 35022784.2 19289217 36189538 20954645.8 35917008.4 32983880.8 26021893 38241014.7 40747967.7 27841679.9 22269910.1 52363604.7 50998722.1 18525296.6 22759695.1 37976977.2 37518054.7 29650368.9 13382755.9 22723108.6 20137955.6 18907968.3 22817165 22681041.6 35040156.7 35682434.5 23867458.3 39219532.8 24703690.4 34167627.6 19819298.3 31241585.9 20580818.1 37169895.8 30989361.9 32077050.2 30652727.2 51929017.2 56032917.1 30129496.5 29260647.1 21533694 20793005.5 21181665.5 25831603.9 25976978.7 47476095.9 29821195.2 28321580.4 30226967.3 48054122 29332536.5 20084408.8 31669273.3 35946545.2 24253728.6 27728829.4 25595011.9 42037074.3 39807260.2 21967265 27364512.2 340.9641_59.1 C03444;C18654 p-Chloromercuribenzoate;p-Chloromercuribenzoic acid;PCMB;Chlorfenvinphos M+H-H2O;M+H-H2O Multiple NA;NA 340.9641 59.1 4;4 341.1343_43.3 3338843.9 19558490.3 0 0 7093259.4 6482994.7 5585555.6 15036095.3 19442376.7 416863.1 0 4562484.3 6307209.8 7960964.9 3821158.7 9748645.1 2158411.9 28098756.3 0 16096764.5 4390136.7 8432970.4 4955358.3 3543699.9 5161251.9 0 0 45232973.1 5006735.3 6609218.5 5927755 5471387.6 3847270 3461073.7 19007662.5 1600600.4 0 2283711.6 9033039.8 399672 1214718.1 2909039.3 2296933.9 3362730.1 0 10104293.7 5094050.8 8993948.4 0 0 27446747.1 42689463.3 0 0 3497747.3 755424.5 7870900.9 13779483 9698665.6 6713759.8 4726800.5 12556997 6731834.9 1700036.2 12249030.3 3073727.7 19327718.7 6393154.7 5998649.2 10748934 0 9793829.9 2316059 7082677.2 0 0 3667763.1 2817018.7 9814113.6 7608739.9 2043622.5 12035378.3 5565116.7 5988515.5 5353131.6 2505775.6 9641902.3 6390977.8 12622195 26370800.1 702657.9 0 0 1395956.5 5996488.2 1941198.2 0 0 0 31893486.1 36003993.4 0 0 2515683 7624867.6 4254165.7 12945681.8 14957925 4034108.6 0 12939048.5 2761897.7 27410836.9 2317383.2 4810279 1519832.7 924664.8 0 5529503.2 3219856.2 13874335.8 2731860.5 0 0 5162064.3 15098248.9 9141954.1 6648418.8 0 3965820 4535571.2 8428487.4 13942378.2 14971370.9 6711536.5 0 8294751.1 0 4701646.3 9981516.5 3908999.4 3891906.1 15573767.8 6012698.6 4342392.8 5760620 1681988 1617152.5 39557670.2 47082170.5 0 0 4733731.9 0 612140 12613049 12139856.2 2555506.2 23464613.6 2376090.1 2668676.4 1861168.9 0 2357297.4 13470749.7 668990 6483138.9 6038758.4 0 2926097 1901112.4 10907438.1 9948494.5 2362205.4 0 0 0 2338809.5 8644608.5 17216296.5 6308302.8 8665947.6 2933093.3 8041298.3 894535.5 7004935 5561714.8 4578645.7 13844365.3 20838357.8 16241323.6 11204235.7 2706164.6 20696439.2 825849.4 12075228.8 1862056.7 1893247.1 28114146.2 28814380.7 0 1295398.4 12053695.2 5700396.1 6587494.2 17769501.2 5526888 5928336.2 7639612.3 0 3193010.4 4522084.1 48059464.5 4080285.5 2360022.9 3996504.2 7838005.8 4174361.1 4997067.8 9067421.6 5476786.3 11778866.5 786480.8 1102158.7 6462708.1 12074560.1 12387924.3 13408541.1 0 13528842.9 4472543.5 29138761 1858970.9 1482751.6 0 3598221.9 13168953.4 2122211.1 3641512.4 4492188.2 1907176.9 5897023.5 16139578.7 0 0 20440552.5 5193290.9 341.1343_43.3 C09674;C09981;C16352;C18684 Graphinone;Ovalicin;Zearalenone;7-Methylxanthosine;Landomycin D M+2Na-H;M+Na;M+ACN+H;M+2ACN+2H Multiple InChIKey=NESRXFGQJARQNM-UHFFFAOYNA-N;InChIKey=MBMQEIFVQACCCH-XVNBXDOJNA-N;NA;NA 341.1343 43.3 4;4;4;4 341.1571_31.6 3058174.4 0 0 0 34297305.4 10442625.5 1742299.1 11255181.3 10417839.4 29718794.4 0 0 0 1748158.1 1759231.4 1746831.5 2809420.3 0 0 0 1812284.4 7528983.7 3676519.3 0 0 7960089.8 0 0 0 1858718.6 1772380.1 35386265.2 0 1737166.4 19582607.6 0 0 3067676.2 12663774.2 27280749.9 2794589.6 34632771.5 4795328.5 14503490.9 0 10492936.9 8222189.9 18649943.4 0 0 0 0 0 0 654085.3 3142813.5 3323355.1 7692687.4 14289656 6644183.5 0 0 12885841 772290.7 14158361.7 12220233.4 15050681.2 7895055.3 29037244.6 7105955.2 0 0 2438079.7 0 0 0 4230473.9 713779 9406417.3 14024819.9 1355930.7 6541402.9 28904819.1 2392386.5 3956586.2 3625285.2 29280166 4398411.5 10946002.6 0 697761 12867979.7 31604941.7 19600620 666299.9 4085397.9 32485914.8 0 0 0 0 0 0 0 0 2916383.1 11070781.8 0 525716.7 25320165.7 0 4327176.5 20429087 2370884 35213654 2593042.6 0 0 19283826.3 527332 11259318.8 0 35727723.7 518610.6 0 15410023.9 0 0 0 28371682.3 0 2924442.9 31667447.2 12400749.5 0 8454380.6 4411177.2 539166.8 3951588.8 3643681.5 0 1898804 10901280.2 3544558.1 5225679.1 12393984.7 1751250.2 0 0 0 0 0 0 0 26308509.8 6056537.2 10538521.6 3963621.7 14992758 16201949.7 13210578.5 37768689.2 0 6942380.1 0 18349409 0 2557954.6 0 2763184.5 4442759.5 6011023.4 5498235.3 0 0 0 0 8805211.5 1292292.4 15003178.6 0 274801.6 5317315.3 6511245.9 44762114.6 8789697 0 5354396.1 3123627.8 25272396.4 20361514.5 6201277.9 14781844 40743951.4 21139511.5 4422349.3 0 0 0 0 0 0 9427961.6 0 2901882.8 11172620 0 0 24377055 0 0 16441533.7 0 0 8011651 6034532 0 0 0 1185375.2 39195488.7 11798960.3 0 0 0 0 0 0 0 0 0 34553160.1 1671485 0 517631.2 0 0 15930701.7 0 0 0 0 0 0 0 0 0 341.1571_31.6 C17971 Fortimicin FU-10 M+H Unique NA 341.1571 31.6 3 341.1902_25.9 2196734.4 0 0 0 0 2844437.2 1954631.8 3455447.5 3500991.8 3183688.2 0 0 3663049.8 2433570.5 2803433.1 4189144 0 6312581.9 0 5683513.6 5453185.2 0 0 3489880.2 3783746.4 0 0 4071159.8 0 0 5192456.7 3277998.7 2956750 4694223.5 2858742.7 5954173.2 0 3726874.3 2682671.4 3764559.1 4160859.7 0 0 0 8531602.5 2963047.8 4102727.1 2510195.1 0 0 0 0 0 0 4456668.3 0 4112410.8 5480308.9 383637.5 3735484 4104382.9 4645653.6 2294155.7 3502684.9 2991568.1 6044287.9 2813467.6 3510107.9 3248945.6 4075152.9 0 5381299.4 3270767.5 5271633.4 0 0 2021596.3 3143231.9 4603707.7 5604008 3404032.9 4297294.5 3330367.3 3466435.8 2034862.9 1820779.1 2662806 2715638.6 4664188.3 6509977.1 2393008.4 5214597 3243316 3407912.2 3236558.3 0 5072003.1 0 0 0 0 0 0 2965962 6326385.9 3992069.1 3364703 4114682.5 5779065.7 4416314.9 3330238.7 5290829.2 2954259.8 0 4964265.8 0 2796496.2 0 3854491 4630522.5 1132193.9 2929762.5 0 0 2384240.3 4092529.9 0 4158441.7 0 3908536.1 2605808.3 2679511.5 0 3355070.3 3426821.5 0 3505774 0 0 6615000.1 3439143.3 4346848.8 2870529.5 2669939 3337801.5 7431764.5 0 0 0 0 0 0 4402168.6 0 0 2821167.4 5268641.1 3731651.4 3897499.2 5494662.4 3742910.8 0 3936591.8 6540427.7 2530583.6 3878167.6 5524977.2 4417449.4 0 1924512.6 0 2826320 1814839.3 0 0 0 0 0 8149321 3154610.1 2609870.6 2727719.8 3432757.5 5630659.4 0 4323933.6 3838694.4 3741008.8 2884442.6 0 0 4506274.4 3729374.9 0 4968275.8 3221913.6 0 0 0 0 0 0 3615372.1 2600648.5 2058069 3331635.2 2769950.8 3290512.7 0 4539249.5 3501694.8 3141729.6 0 3795131 3988432.7 2465368.1 3806138.8 4302230.9 4445294 3894907.5 0 3379944.7 0 0 3446185.7 3226065.9 4075213.6 3278835.8 5851754.4 0 4325975.6 0 0 0 0 0 9869590.5 3649140.5 2497935.8 4735526.8 2486455.8 4192108 0 0 0 0 3366736.1 341.1902_25.9 C03962;C04165;C06977;C08021;C13444;C14959;C15329;C18410 (-)-Menthyl O-beta-D-glucoside;()-Neomenthyl O-beta-D-glucoside;Enalapril;Remifentanil;Estradiol benzoate;17-beta-Estradiol 3-benzoate;Estra-135(10)16-tetraen-3-ol benzoate;21-Fluoro-11beta17-dihydroxy-6alpha-methylpregna-14-diene-320-dione;Etofenprox M+Na;M+Na;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-H2O;M+H-2H2O;M+H-2H2O Multiple InChIKey=GZSDZJZIZBGBON-LCWGFQIINA-N;NA;InChIKey=GBXSMTUPTTWBMN-XIRDDKMYSA-N;InChIKey=ZTVQQQVZCWLTDF-UHFFFAOYSA-N;NA;NA;NA;NA 341.1902 25.9 4;4;4;4;4;4;4;4 341.2097_26.5 0 12483182.3 9876736.9 4397163.3 0 0 0 0 0 0 126870938.5 0 0 0 0 0 0 0 83193692.4 0 0 0 0 94171596.6 0 5259895.6 3793657.8 24046472.1 0 169884039.8 0 0 102208258.3 0 0 88696318 96180437.2 0 0 0 0 0 0 0 0 0 0 0 0 9777556 16333418.9 27432639 15504198 17545916.6 0 0 0 0 0 0 0 66811857.8 0 0 0 0 0 0 0 0 85112549.3 0 0 0 18985523.5 18703524.1 0 0 0 0 57128533.2 0 0 0 0 0 0 0 0 0 0 91862567.1 0 0 0 0 0 18211358.9 16100170.4 35328770.4 14301854.6 9659734.4 6559952.8 0 0 0 0 0 0 0 0 0 0 0 127003329.5 0 102911535.2 94645717.8 0 0 0 108497840.9 0 6978450 0 0 0 0 98206417.3 0 0 20314823.1 0 0 0 21945114.5 0 0 0 0 0 0 0 0 0 0 9462163.2 9991693.7 21752082.7 18989165.8 9754305.6 11382174.5 0 93435407.9 0 0 0 0 0 0 0 0 97395629.8 0 139396874.7 0 0 0 108574980.8 0 0 0 0 13543896.1 12267181.2 166846479.6 126174649.9 0 0 0 14961878.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14309471.3 23000583.5 24909147.2 11755186.2 14609884.1 0 0 0 0 0 0 0 96106061.9 0 0 0 0 0 0 0 0 0 0 0 0 13605789.6 11706022.7 0 0 138690484.7 0 0 0 0 0 0 0 0 0 0 0 150818261.9 0 0 0 0 14932228.7 14831131.6 25797627.8 0 341.2097_26.5 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 341.2097 26.5 2;2 341.2514_25.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1920608.7 0 0 0 0 6926875.9 0 0 0 0 0 0 7611849.9 0 4249843.3 0 2656632.3 0 0 0 0 4351661.7 0 3066594.2 0 3663466.3 0 0 6959137.1 4983925.5 0 0 0 0 0 0 0 0 0 0 0 4148656.1 1489991.3 0 0 2291980.9 2683988.7 4425379.5 2216032.3 4688671.1 0 0 0 7519587.3 0 0 4889280.6 3974306.3 0 0 0 1895797.6 0 0 1506955.4 3345486.2 3705143.4 0 3699049.2 0 4889705 1827135.4 0 0 0 0 0 0 0 8146054.9 2646098.5 0 0 0 0 0 0 0 0 2721759.5 5209707.4 3811187.1 3491871.6 5018746.4 6546285.7 671550.4 4415413.2 0 0 5898232.7 0 0 0 3743107.7 0 5541379.5 2232607.2 0 5406504.1 5810477.5 6676631.3 0 0 2702089.6 924546.4 7784999.1 4875556.8 0 0 3409847.1 0 0 0 0 1956385 5093816 1845322.1 1732997.9 3764231.6 1807638.6 0 0 0 0 0 0 0 0 5382532.6 0 2321184.6 0 0 0 3293477.9 2623118.9 0 0 3143232 10196547.6 3522374.4 3330366.1 0 0 0 3219981.7 3536022.8 0 0 0 0 0 0 4092838.6 0 0 0 0 2452342.3 1432162 6236964.1 0 3743337.9 0 0 0 3092789.2 5120627.7 7399288.8 3797810.7 0 0 0 0 0 0 1210848.8 1530041.6 0 3560105.6 4096855.9 0 4388259.5 4569474.8 0 2689016 4190582.1 0 6205724 4061975.1 7732097.6 5770985.2 1032712.3 2712203.7 0 3353902 0 0 0 2879603.1 0 3590054.8 6782223.1 3479645.5 6134030.6 3216671.8 3249123.2 0 0 5822290.5 3149395 3495522 0 0 0 0 4541586.8 0 0 0 0 341.2514_25.5 C14616;C14883 (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 M+H;M+H Multiple NA;NA 341.2514 25.5 3;3 341.2674_24.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2571275.5 0 3635441.4 0 0 0 7787235.6 0 4995534.1 0 3273666 0 0 0 7625864.3 0 0 2558700.6 5872641.7 2928820.2 0 1959448.3 0 5447455.6 3976666.6 1840391.8 2501397.7 3903422.6 5220787.3 6359154.1 0 4712298.8 3531882 3588230.9 0 0 0 0 0 0 7208260.3 0 3359518.9 4042346.4 2181090 3225319.6 4088365.4 1003975 2073024.8 0 2724731.4 6173795.3 3145583.7 0 2406899.7 2495699.1 6466341.2 4786135.9 0 2817653.1 0 0 3943731.1 4318408.2 7724446.7 3531669.2 2634916 4868854.7 4317429.9 3109615.1 1331019.6 2146812.4 5240952.4 3429073.9 6929847.4 4369300.2 4051699 2442535.8 2853702.8 4171598.5 3964188.5 6659052.2 2562493.2 0 0 0 0 0 0 2735667.8 5471165.6 3542896.5 0 2903878.8 5027425.6 5075701 6571535.2 1240779.7 7659514.4 0 5831250.4 6491229.8 0 3038815.4 4887723.6 0 1807373.1 3012941.6 3106806.5 0 2022609 3265693.2 3079685.7 3851137.8 0 3033361.7 2927288.3 0 0 3811736.9 3315105.9 5405043.8 3855186.5 694655.4 6874204 2639494.9 2859663.6 4453681.1 1607839.9 3475767.9 6831036 2677724.9 0 0 0 0 0 0 0 1714500.5 2796942.4 2401399.9 3615995.3 2084688.5 2231800.6 3342987.9 2129342.5 3548237.4 1695365.1 7592437.6 2326211.7 7117485.1 4113166.1 1588040.6 6400970.5 2630942.8 6162728.4 3208616.3 2715138 0 0 5911472.6 0 5882318.6 5326543.6 2997392.9 0 4761185.6 3951754.1 3577169.4 2391984.9 4372318.1 6441113.1 4350545.8 3730850.7 4140061.5 3924960.4 5495160.7 4847993.8 6638927 7692720.5 3429131.1 0 0 0 0 0 0 2670863.4 5247882.7 4840753.2 4476169.5 3636895.8 4413338.1 0 1887227 5292481.6 3756459.3 4804792.7 1458626.7 4979453.8 5192315.6 0 8985310.2 1894948.7 4427804.9 4062082.6 0 0 0 2151752.4 5707019.9 221759.1 0 0 5182973.4 5228265.2 3002177.4 5877725.6 4747783 1777856 0 3458401.6 4637621.9 0 4091874 3003214.8 3239428.8 4318751.2 0 0 0 3399619 341.2674_24.4 C07861 Tridihexethyl M+Na Unique InChIKey=NPRHVSBSZMAEIN-UHFFFAOYSA-N 341.2674 24.4 4 341.3051_26 872860958.1 965348474.9 1142017648 1115678466 1502289395 1637196315 1208704712 1709420147 2029469479 2782720415 1517955379 1938921521 2012808209 1437901747 1691147186 2346367163 1820738746 2247747427 2477471068 2861010377 3548923126 2607323227 1533470682 2208211767 2667365508 1618228984 1500346939 2722394065 2480674589 1654255178 2730411960 1771531511 2275728000 3044902529 1587497287 2087098276 2961892708 2750435091 1717636987 2236516139 1495278834 2162162564 2697119357 2294652887 2414241682 1774829294 2577626393 1366507339 1732586527 1757003957 1496743646 1116212868 1282423877 1394937239 2193243395 1595967012 2653825156 2976056612 1143023813 2233012928 1810608051 2521984453 1636278349 2047659012 1879713097 3018274174 1247330683 2016873030 2282439248 3286615589 2481863466 2650022942 1840259483 2772519323 1666387265 1588820983 1492085465 2025395498 2562015673 3019328832 1842870262 1789506785 2139147119 1775147498 1715253026 1041104048 2008113459 1597138031 2619025154 2356945429 1654403107 2478772818 2139282924 2115464022 2341078463 2276394290 3094746493 1364137866 1224207146 1085627679 867945280.7 1138521932 1184296354 1862969281 3171561089 2656450814 2252052290 2059396598 2697738402 2669920885 1710853978 2035660209 1976763074 1996030519 2712130538 1675237848 2146122773 1941619500 2470617424 2340900368 1566154899 2485817834 2116840534 1093016898 2339889809 2636371352 1469931887 1975943727 2488224911 2105817814 1663318500 2648550629 1887800667 2324004007 2322030892 2747324733 2199318705 239235090.3 2360937315 2258752277 1810982589 2378729389 1539683518 1626436427 2131571446 2400506420 874507593 841663253.2 1323803885 976106376.5 703472610 937498851.5 2196673168 1638618969 1737176311 1686635241 2623467792 2016638724 2061339423 2563872948 1820693708 1666735598 2090238046 3490113804 1955730393 2627487823 2846733040 2654388401 2015316791 2205682084 2435499381 1957820564 1701942062 1279121159 1613540842 1844601042 3070000511 1841352753 3000639283 1758770423 2060554807 1750724679 2215630930 2865704314 2810845285 2485630245 2223985819 2141160482 1707523604 2405386630 1538014120 2014053674 2194891382 2589854515 3222079713 1889652695 1296157449 1108465983 1255732731 1403727835 1199240886 1189305511 2461906016 2004800860 1447954206 2332894308 2118613547 1880790011 1672188646 2910608478 2069411626 2225776423 1798266781 1732849284 2324519484 2109075691 2598431550 2357742458 2548888057 2185130549 2814227585 1911393656 950958207.6 902786742.3 1942607358 1941199962 1945215374 1819403278 2771901441 2222340533 3126357542 2466959213 1923709945 2114001304 291553229.9 2231629207 1597680139 2033425647 2149062354 2413234965 1825557498 2461706313 2201379029 895877445.6 845854067.6 1378894335 2286822964 341.3051_26 C19427 Glycidyl stearate M+H Unique NA 341.3051 26 2 341.4204_26 0 0 0 0 0 2584764.6 1646049.4 0 3463374.8 4377774.4 2270868.8 2530747.2 3257287.7 0 2300957.9 4206351.5 2992555.4 3875201.9 3482717.8 4756416.6 4847153.2 3908356.6 2386500.7 3025325.5 3974087.5 0 0 4629280.9 3037702.8 1982094.3 3149175.3 2991836 2438276 4386066.3 1787485.5 2439903.8 4747915.5 3915300.3 2751025.9 2908701.3 1380187.9 3507123 3985009.8 3175951.7 2977457.3 1589707.9 2067927.7 2178017.5 0 0 0 0 0 0 3502367.7 2467686.4 3686520.1 3828540.5 0 2646561.6 1926632.8 3002104.7 2119304.2 3167588.7 2886823.2 4106698.7 1743989.5 2888640.5 3283293.9 3677870 3462548.8 4560387.5 2608255.6 4114446.5 0 0 1649279.9 5462383.5 4265913.3 4103845.1 1379095.2 0 3070859.6 2681652.8 2225993.5 1776488.8 0 2128739.8 3371432.1 3662156 2352666.6 3596695.9 0 2662993.4 3326134.9 3651729.3 4815144 0 0 0 0 0 0 2697683.8 4981434.9 3865009.4 3694894.5 0 4962690.4 6746765.7 2566210.7 3068121.8 2783724.9 3587121.6 4250553.9 2418674.4 3503089.5 2077676.5 4123697.8 3421196.5 1938961.9 3438484.2 3053302.5 0 3609559.2 4245781.1 2493601.6 3006074.9 3110652.2 2718827.4 2486578.2 0 1889749.7 2783480.5 3166444.9 3418355.9 2344269.6 0 3408241.8 3508099.9 2698525.4 3548576.5 1892499.3 1999689.8 3295912.9 3338325.5 0 0 0 0 0 0 4006376.3 2118031.9 4181260.3 2344431.2 4181488.6 3331016.2 2559026.5 4527134.8 2637214 2491262.2 3200739.9 6563650.9 2998126.4 3187958 4463142.6 4515613.7 2535113.3 3508734.5 3570703.2 2757215.8 2352164.1 0 0 3252754.9 3879878.7 3065797.3 3130892.2 0 2803434.5 2028935.9 2750305.5 4152650.4 4661472.6 3102600.5 2268225.3 0 2257971.5 3432030 2316688.3 2052312.1 2623682.6 4136963.7 4492212 2999793.8 0 0 0 0 0 0 4566222.3 2652986.6 0 0 2059700.6 2959253.4 2093748.5 4011856.5 2292087.9 4140326.7 3015568 2966631.6 4214009.9 3395608.1 2812463.5 3420345.2 4262011 3574012.9 3906979.3 5419178.8 0 0 1970189 0 1959081.8 1658219.5 3515044.7 3062740.7 3002106.5 2777284 0 2653096.6 0 4420838.5 2138579.5 0 1905359.9 2416835.8 2426673.2 2130765.7 0 0 0 0 3563719.9 341.4204_26 - - - - - 341.4204 26 4 341.4359_118.5 2252657 8713007.4 7865841.5 6751173.7 2724131.1 0 4201880 2663280.6 0 0 2134842.2 2603355.5 848183.8 1811908.1 0 2773985.5 0 0 1151960.6 2175365.1 1775404.3 0 0 0 0 11503901.6 6843283.5 1536893.1 0 0 1254001.2 0 1811709.3 4125391.6 0 3007227.6 2156995.9 2570598.9 2779630.5 0 1682572.3 0 0 1676216.9 2609898.1 2325468.7 2863647.4 0 6377245.4 7157772.2 16417545 7842966.9 5024571.5 8696247.2 2256180.5 0 1806464.4 1846703.3 0 1923763.5 2040387.6 0 1948448 0 0 915326.3 1981232.6 2035023.5 0 0 1577942.1 2081843.4 2810497.5 1545706.6 10906958.3 10241885.1 0 2169162.9 0 1454223.9 2126585.1 0 0 2480160.6 2384930 2161009.2 0 0 1905474.9 0 0 0 0 0 3105426.5 0 1855905 10314232.8 8309520.1 13805538.3 13121422.9 7030521.2 7210495.3 0 2561341.7 3138315.3 2759718.4 3823048.9 0 2644793.5 2892238.2 3411383.6 0 0 2733328.9 3018466 0 1684898.5 0 2076909.6 1758026.6 3201020.2 0 5326304.6 2029292.2 0 0 2343573.4 3335277.3 2590751.9 2513579.3 0 2227412.2 2435728.7 0 0 2084453.6 18827117.2 2578893.9 1797213 0 2552755.2 2514379.7 1909189.9 2410499.5 3428764.3 3107726.1 0 11051966.2 0 0 4378838.5 0 3706408.6 3283014.2 1443479.8 0 2733175.8 2779266.3 0 0 0 3068565.5 0 0 0 1714807.4 2964775.7 0 1118191.3 2992692.3 1780992.3 0 7697987.1 6500956 3623817 1952487.8 2289258.8 0 4033704.3 2911736.7 3649964.3 3454036.3 2060318.9 2714333.5 2531409.3 2553332.7 0 1927990.6 0 3018526.1 3298510.1 2615913.9 2370331.9 0 0 0 15502073.5 14805433.8 11459550 7580104.3 4939328.7 2236354.4 0 0 0 0 0 1918841.5 3302989.4 2649423.4 0 0 1940605.6 0 0 1847691.9 0 2259963.1 2139334.7 2515941 2270392.6 10207453.1 8509875.1 2078206.1 2375625.8 2883891.8 2221467.5 2086159.9 2264803.2 0 2171097.3 2322810.5 2069751.9 18342523.2 1958749.7 2733848.2 2610507.2 0 0 2647550.4 0 1978348.3 6078098.7 4755653.1 8994866 2700806.2 341.4359_118.5 - - - - - 341.4359 118.5 4 341.8168_47.3 2912956.6 4368519.4 2517057.4 2574151.7 3611216.5 5421840.2 951757.7 5884667.1 10759039.7 9051268.1 2026827.7 2927536.1 1859089.2 14903264.9 1500900.8 4674225.7 9747093.2 9238409.3 8041389.4 6736064.6 7022544.6 12479047.5 4292980.6 2512138.4 4513192 2977082.9 3143713.5 2935328.6 10757417.5 4174662.7 3066688.6 3821568.9 4860396.7 7248192.2 4312957.3 21112323.7 4662791 20007551.4 2484778 3261786.4 2031468.9 3049250.3 3322568.9 3629189.1 10408474.2 9512847.8 8119640.6 11766928.7 7504837.9 7428834.6 18617009.5 5033343.5 0 0 1705407.8 4242634.6 1400719.2 1215150.4 12726523.9 4514212.3 7909528.7 7510353.3 4098447.8 10687893.6 10982035.3 21750629.8 1850501.6 3450760.3 3677880 6541935.2 2382116 9813795.8 2953075.2 4846759.5 6108258.8 1214784.3 5381220.5 4706282.8 2889452 3389687 3827526.9 8078272 20891219.6 12559204.7 3817472.7 9984732.7 4785563.8 7472775.5 3531527.7 7616915.3 1800104.7 6335936 6536415 2649957.6 10431156.2 2858305.6 9518038 2577806.5 2840934.7 2252496.3 5310518.1 3519971.3 2835745.2 9246885.7 3997853.2 5864703.9 4954832.7 3169811.1 4266790.5 6072299.2 6299787.6 4387970.8 3775477.7 5637837.5 3912700.4 14611497.3 2982327 6310846.2 12305235.8 5827208.6 4388462.3 3963962.7 3902292.4 2964111 3302736 5367842.8 5410839.9 3152043 3400601.4 5194374.1 4954989.8 6576266.6 3150081.8 5579958.1 5446579.4 30818596.7 8334113.2 0 7211435.6 4169546.3 2985732.4 3350414.5 4669547.7 5677250.4 19576023.7 7628468.4 4185902.7 3664244.4 0 0 16102471.2 16902963.9 9253690.3 2366810.8 0 2279556.7 1669802.8 6732063 4511475.8 2572602.8 2707015.9 16474845.9 2084592.1 4772944.6 10325181.1 3475298 9426430.7 3613841.6 3995013.3 5423970 6267151 1617312.4 820152.4 1352038.3 0 7237551.5 3461339.9 3965793.6 2759946.1 6738275.1 5005329 4073569.1 3849896 3542998.6 12232021.9 14436557 4754113.6 2323708.2 3850247.2 3319575 8108921 4672063.3 5235329.9 3823707.6 13112365.7 7329045.1 6202048.6 7405415.3 1359801.7 2540975.5 7649934.3 0 2041318.2 0 6537038.3 13956271.7 4227588 3940658.2 2595020 3000372.2 8240843 3502565.5 3301029.4 6706564.3 3754684.1 1957695.3 5227966.6 16406249.6 1756978.8 3761896.4 0 4352822 3127590.6 3273749.7 3159040.4 3988050.7 3008934.5 2950595.4 8607301.8 4637018.5 15273043.1 2824798.2 16380453.8 7428817.7 0 4682764.3 4908010.6 4915779.1 2255064 21529872.2 3053292.5 3892658.6 3103240.9 4468442.8 4702818.7 0 11809693.8 341.8168_47.3 - - - - - 341.8168 47.3 4 341.9012_69.2 277484.4 257393.7 661258.1 0 1039094.1 1071482.1 1476310 749454.4 567350.5 1404912.2 2811058.3 1379635.9 627752.3 1499649.9 1248628.3 1366657.1 1012308.8 586124.1 751099.3 1828011 773725.3 1218631.6 582145.7 989301.3 2574518.6 544602.9 720327.4 1169553.7 825566.7 980346.6 2227326.2 631259.3 645549.1 976803.4 1449828.2 1705966.7 743634.5 1885921.3 2120888.7 1220839.8 1380202.4 598672.2 1392069.7 1191030.3 549791.3 7533927.5 638119.8 387579.2 365059.1 1057506.3 0 0 0 0 1019672.4 1189075.5 546542.7 1352118.4 3124846.8 1051888.1 1424491.4 1626929.1 1058379.1 580268.7 7305126.9 1138672.6 1078556.2 705179.5 781675.8 1416320.7 1530993.8 729085.2 856067.8 565840.5 0 1239436 942757.8 1071701.1 891992.8 1667321.1 561636.5 842368.3 813675.8 956165.2 1184732.9 674578.5 1231067.7 4188999.1 899467.3 1176152.8 1099732.2 1382830.2 602156.8 1126102.6 1128336.5 907010.4 687089.8 0 1417381.4 0 425748.7 0 2507221.5 2356415.6 1857741.1 2936780.7 591221.8 499776.4 376608.2 1858804.1 430765 341420.4 410739.8 1318681.4 2070628.7 295494.5 188357.7 0 720243.1 1120579.1 41538 1815322.2 1464568.4 0 1464055.8 1247076.2 2980039.6 384431.2 735272.9 2511399.8 637128.1 0 1685062 466891.5 1116548 132148.2 1971009.1 634986.3 720596.4 344521.7 1453214.8 1394115.6 955143.4 0 0 4099705.7 0 0 0 0 0 0 1301778 2024608.8 2178402.5 237258.7 1252870.3 0 403725.2 2461368.8 902774.3 2021056 2597935.3 1087332.9 4021670 450240.6 1685448.9 1063820.3 1327519.1 581945.4 258474.9 1524322.3 2727825.5 1653609.6 0 1454396.9 2366331.4 474204.7 374168.7 845234.9 1918156 1026798.4 2366538.2 2842552.3 364471.1 274415 814909.8 60166.5 1154405.9 796202.6 1170225.3 759820.4 1003030.9 2075669.3 2252667.8 793419.5 0 0 0 0 0 0 965159.6 806175.3 958024.5 2501656.3 1034344.6 1100408.9 1189243.8 580440.7 1457677.3 353549 522346.1 1126426.2 969446.7 2699278.9 789284.2 2062919.5 1119645.2 947288.6 900382.8 2297825 2397589.1 0 3953427.3 2674799.9 1071875.3 1075762.6 997050 1118151 242895.3 947488 1935.3 1449998.6 1216221 365458 136351.4 900801.4 3932505.7 1382641.6 339056.4 2043640.8 122426 1159834.5 0 0 450391.9 341.9012_69.2 - - - - - 341.9012 69.2 4 341.9577_59.4 1109919.4 0 1877714 1844483.2 2032631.6 410539 0 0 763239.7 536811.2 0 522664.8 290846 0 517066.4 0 444141.7 3990043.9 655507.5 0 1108133.7 192072 0 294100.3 512217.6 3474342.3 4807350.5 1241734 635754.7 392146.2 552645.8 764135.6 576720.8 2483332.4 0 0 888782.5 266362.9 0 684159.9 886757.9 2387931.9 983432.4 815241.7 569928.3 288173.7 1350643.1 4540251.9 6076156 819719.6 0 613318.4 2508579.2 5541014.6 676549.5 891972.7 615225.3 700386.3 316577.9 0 0 0 528165 0 0 0 619533 409356.6 573763.6 624978.4 0 1210453.7 1238069.9 828778.9 2680465.5 4310689.4 527415.2 0 687233.4 899078.4 671951.7 6688223.3 993193.4 525571.1 0 428842.4 788881.6 2685481 816872.7 812381.5 0 870699.5 1530453.6 650287.4 958817.9 506705 1217554.6 4959254.9 2271992.2 0 0 3559332.1 998487.3 0 958865.7 0 0 1194607.6 493458.3 728030.4 0 0 0 744818.3 607143.5 750086.9 721163.8 0 0 790161.9 0 0 816204.8 1007191.9 1247795.6 902575.1 0 0 383914.4 0 0 1076583.1 995061.9 937022.4 1022873.4 1908810.7 1547731.5 0 422057.4 0 0 977743.2 787444 902180.2 875337.4 0 8011177.5 3967093.7 0 0 5899649.3 3489431.2 440928.9 433039.5 0 0 1227161.3 0 2064326 1031081.9 796169.9 946061.9 711459.2 0 512475.5 1042429 1218284.3 1581035.2 339876 2509011.1 577044.1 1179836.4 508566.2 1329590.2 432245.5 490714.7 732721.6 0 633709.3 1326157.1 1376116.2 1025338.4 360039.5 1216854.8 490152.9 1336234.4 0 1391561.6 0 852539.2 1276918.3 477878.8 1269000.6 1052580 912531.7 0 5980489.3 1615131.1 0 0 3661228.8 740368.2 0 0 0 0 0 0 0 0 1011140.4 474079.8 1116870.9 450518.3 0 263773.5 0 0 1155701.2 0 656054.8 740209.2 4306950.8 5316941.7 890439.5 525461.3 5385533.3 0 464014 1003352.4 653677.2 1381209.3 999369.4 876450.9 0 1061608.1 587422.1 0 0 1028690 466460 0 0 0 799156.8 0 251737.6 341.9577_59.4 - - - - - 341.9577 59.4 4 341.9623_55 5726196.5 5917508.2 5439459 5847570 8722760 6503628.1 6081286.3 7859757.1 6339955.4 6563174.1 2634614.6 5714891.4 5404575.6 7566343.2 5069963.3 5843589.5 7545714.4 10496431.7 4175678.7 9462122.1 5421606.3 6266761.4 6139707.2 5277287.2 5958835 5774158.5 6249583.9 3757444.4 6461034.3 3397635.2 9241932.3 8138844.9 6811528.4 3888953.9 11023880.8 6249966.7 7593648.1 6113617.9 7261019.7 6255528.2 3693176.8 5683869.3 5860637 8938724.2 5787072 6278248.5 7412963.6 6628130.7 5895251.5 5614475.9 7023099.8 7116085.3 6614339.6 7168528.5 5475556.4 4014889.1 5273870 6081984.9 3957654.7 8513896.8 6738816.2 11371722.2 3901775.8 5114690.5 6289584.2 8493450.8 8709060.3 6278113.8 5140393 8420447.4 10731009.9 6740868.5 5761960.3 6079929.6 6750883.7 7319905.1 5458733.5 5780439.9 5596435.4 7553491.2 4179679.9 6886860.4 5524284 4286300.6 5534711.4 7641346.6 5831804.8 4062103.3 9605512.2 6051611.9 8289420.3 3756995.1 7213239.4 4807009.6 4694755.6 5129666.5 6958682.2 5895356.2 6055734.9 7100227.1 6617107.3 6549634.3 5862337 5286191.3 4721038.2 3734245.3 8668573.9 4980215.4 6638575.6 7528386.6 6587838.8 5029004.9 7396951.1 7394934.4 6365113.1 4264640.2 5694414 8893749.6 4947880.1 5815009.8 5975300.4 11051578.1 7241903.8 5300862.9 5997503.2 6555585.1 13204341.4 6668148.8 5659008.3 6895954.2 5895288.2 4943137.8 9064339.7 6014710.5 6148993.6 4320175.9 7233423.3 0 5527830.3 5954905.8 5956586.2 4640219.2 6560464 6214022.3 7309576.5 7994734.7 7500847.1 7110977 8551901.5 6338220.6 6799093.6 2654165 5187114.8 3509163.4 6228236.2 6105193.6 6433030.3 7109806.6 7028742.7 8148641.6 5407257.5 8372151.5 5267009.1 8180666.5 5907330.7 6644486.9 6586127.1 5486007.3 6657240.8 5812622.2 7203018.7 4707722.9 4480626.1 6761226.2 3913561.5 6728984 6537639.7 7516844.1 5767551.7 8224100.2 8548387.9 4119576.7 4937265.7 6599105.5 10046975.1 8318249.9 4426802 4527568.4 4897005.2 8035073.9 6886403.1 6698283.3 6649115 11379784 4593193.7 5969316.9 7795411.3 6921235.4 7072767.1 6990103.7 5727803.7 6411366.2 7598072.6 5247936 7089836.1 7214757.3 7544045 6202358.7 7124466.9 5084480.2 5838900.2 5165630.3 9283515.2 8701437.8 10292181.8 5402939.4 8021780.8 4632121.9 3341985.1 8000089.3 7051263.1 9034334 6719177.1 6048872.5 5722428.2 8313838.5 4712742 8114020.5 3686219.8 6131496.7 4926984.3 6595161.2 3608013.9 3971336.5 0 5051412.2 6059439.7 7004023.1 6005575.9 6886139 6337468.5 10431963.7 6374409.1 5540661.2 4622679.5 6430106.3 5608498.3 341.9623_55 - - - - - 341.9623 55 4 341.9866_206.1 0 0 0 0 1315896 810960.8 2140044.8 953810.6 1438583.1 1228414.4 0 1559710.1 1161252 1489897.5 1146249.8 1102270.5 2469018.9 1792540.2 0 1574076 1166216.8 1918797.8 1865530.9 0 2065866.9 0 0 0 2313626.6 0 2376467.1 1634545.2 0 1231378.5 1043773.2 0 0 1721445.8 703490.5 913768.4 1058955.5 2093829 1456626.9 1503418.6 1360316.3 1581319.4 1789617 1223080.4 0 0 0 0 0 0 1008764.2 2151641.2 1387852.2 1237438.5 1962285.7 1315648.5 1824452.2 0 2831778.1 930688.6 1679357.3 1337879 1919305.9 981181.7 1814522.9 2307700.7 0 1264726.6 1585462.4 1413095.9 0 0 1051384.4 2043604.5 1557756.3 2084707.2 0 2220611.5 1996984.9 555732 1365050.5 1140361.2 1827101.4 1757733.2 1863254.3 1553787.4 1562231.8 0 1344542.3 1771947 805980 1613673.2 960691.6 0 0 0 0 0 0 2703230.1 2385372 2270113.4 1615590.2 2512522.9 1307605.9 2587884.7 1337628 1080824.3 1272590.4 1268687.8 0 1764025.2 0 0 1649883.6 1412637.4 972601.8 0 1596755.7 0 1797072.5 924038.3 1792700.8 1786959.9 0 1732997.2 1153274.2 0 1864818.1 820795.1 1021380.3 0 1505872.9 0 1738830.7 1159647.5 1265953.5 1755303 1351019.2 1743720.4 1497084.2 892581.7 0 0 0 0 0 0 1337921.9 0 826181.2 1662781.6 537901.3 958879.2 787717.4 1693416.6 1841979.5 804436.8 0 794739.5 0 1680939.7 901558.8 1188549.1 0 1142274 1379850.5 1365363.3 1313564.3 0 0 0 0 2397653.3 1588394.7 1948090.5 0 1494695.2 1307637.9 1596692.6 1904844.1 1584332.3 1674234.3 1360088.5 2094820.3 1629270.3 1419265.8 2264782.6 1379658.2 1902035 2379963.2 2142572 0 0 0 0 0 0 1821971.5 1852871.5 2132165.1 1973056.7 2331037.5 1233358.7 1843116.7 0 1453366.2 1651728.9 1478769.1 2339401.9 2126022.4 2655784.7 1460162.1 1734667.5 1289689.1 1647286.8 2343236 2261088.1 0 0 1152988 1427696.8 0 1606924.7 1422759.6 1284093.6 1564525 1634994.1 1166945.6 1011561.1 0 1685274.1 1069147.8 1635252.9 0 899909 1682034.9 1235635.2 1552282.6 0 0 0 142542.2 341.9866_206.1 C18340 Magnesium L-ascorbic acid-2-phosphate;VC-PMG;AP M+ACN+Na Unique NA 341.9866 206.1 4 342.0629_115.2 266807.1 28010020.2 25777593.8 24207270.8 2294853.7 0 1540900.4 1534470.5 2888416.5 1233954.1 0 1610556.4 8385404.7 0 2560145.7 2369198.7 0 2175331.4 1122672.9 280850.1 6856124.7 1462020.8 0 0 131805.6 26283214.5 25009744.4 578841.7 1340054.4 0 0 1372447.7 113795.7 749921.2 818779.6 0 0 0 0 4282393.9 0 6638188.7 0 5420632.6 0 1691211.5 1331749.8 353603.4 21277178.8 21280851.2 32737411.5 33230276 31852113.2 30905038.3 1369235.4 3293916.8 1668510.6 4330379.1 1839328.7 1492160.6 1498075.8 644314.8 1566357.5 1787658.5 1915443.8 1976989.5 1767375.7 8270389.3 2695309.4 2897064.6 433613.1 2092940.4 1431705.6 1274551.8 29038643.3 29019637.1 3364930.3 1963142 1108030.2 1389065.1 2213752.5 2114659.6 1667062.3 3179641.8 1609748.6 2163954.8 2635560.3 1566967.5 1511279 2955487.8 1908752.6 1748203.6 1633292.4 1422216.3 0 1842213.4 1967913.6 23264262.7 22341294.3 29005826.9 32157686.8 26662047.4 24480027.2 2030926.3 1991879.4 1788908.1 2389269.2 2229608 2732452.4 2354921.8 2207795.7 2192699.5 2152967.8 1879240.8 824462.9 2144649.1 1827384.8 1582546.3 2355197.1 5754215.7 1996106.9 1187928.7 2442457 23572967.4 5280687.2 2431896 5093577 1809194.2 2555385.7 2103970.2 2271836.7 2174080.7 2026616.6 2930221.5 1771207.5 2314491.9 1742511.4 0 1564960.8 2124065.8 2308245.2 2137208.6 2649150.3 2092186.1 2123039.9 4029856.5 37233657 33489115.8 31911372.2 23194709.5 13642909.6 7465908.6 3078134.1 1090033.6 1125313.6 0 0 0 3168517.9 2867379.3 1223039.5 1396695.7 989115.9 3191679.4 3170052.7 2274413.3 1091892.5 0 2061030.7 2122249.7 0 2512274.7 0 28316209.8 14222821.7 2837767.7 156255.4 2114670.2 3408553 1441154.2 2949184.4 1533153.3 0 998876.5 3607629.9 840111.9 1455341 4014363.1 1660436.8 1237211 2203423 0 1333584.4 1526171.7 2362836.3 0 33527795.8 26577620.2 36378232.7 32860707.4 23938873.2 22131887.3 3541629.9 5088716.1 1203294.3 0 1070805.4 65852.1 394015.4 271879 1172810.2 1270414.8 381326.5 766548.1 3175453.3 4345256.7 523791.5 2604730.7 912485.8 1117340.2 1278974.1 1737772.8 31956171.3 29248978.8 0 849515 906346.3 3414131.5 0 1863009.1 4549335.2 2657697.9 1220347.6 3726625.1 0 3488603.9 2661159.1 1318380.2 32654 0 1246230.7 1361571.9 1779087.1 21685844.1 19498611.4 26056873.8 1620052.9 342.0629_115.2 C08469 Aristolochic acid;Aristolochic acid I M+H Unique NA 342.0629 115.2 3 342.1383_44.9 0 587020.2 0 0 3128284.2 6196725.7 3690125 3586354.1 1694923 3549157.6 0 1077100.1 4910007 0 7854394.6 1936559.2 0 6240838.3 0 3844091.6 0 13796440.2 3736135.3 0 822244.7 0 0 7102379.9 3250412.1 0 4577675.6 2043082.6 0 0 5723451.5 0 0 0 5700523 3151769 0 3117887.6 5726148 5448231.1 0 8613356 3118991.7 6237699.2 0 4852096.5 1874164.5 353563.5 0 0 0 0 0 874674.3 1762727 4430773.7 3542075.6 0 5493485.1 0 5958424.2 5610649.4 2738147.5 6717916.4 2635927.3 3618221.1 0 2926154.6 2680963 3258133.6 0 0 0 0 3196029.6 2656346.2 0 9057909.9 7832563.5 0 2971285.9 4147271.2 12033797.9 2161702.1 8618190.5 5683119.7 0 0 3914138.7 2590302.4 0 1892688.8 6036567.9 0 0 4268020.2 1090596.1 0 0 4224120 3667159.8 3098177.5 3651304.4 3566317.3 0 5964398.8 7858406.5 3618764.7 4556384.3 3614222.1 1625434 8724114 0 0 3126908.6 0 5696242.2 0 3894943.7 0 3338193.2 4304541.8 1330669.1 3973068.8 0 9123689.2 8996705.1 4958353.8 8657962.3 5398532.3 871959.4 0 6671749.3 0 0 0 1704075.8 5707962.4 5521383 0 2135397.4 3047889.5 0 0 0 615442.4 0 0 3796084.5 0 2087120.9 0 4253235.8 4100042 4867341 0 1911210.3 6108172.7 0 6145880.8 0 0 1891232.3 3276736.1 0 0 0 3105320.2 0 0 0 0 0 2965380.4 4125652.3 3772432.1 12466266.1 4522349.4 0 7269069.6 5232366.7 11374413.7 5123913.2 799426.7 4464967.1 3122727.4 8156264.1 4956366.9 6596154 8315825.4 5705635.1 3311322.2 0 546333.6 3168363.8 9683592.1 0 0 6043662.2 2470185.8 0 8345564.2 2767488.4 4492277.7 2805409.4 0 3439624.5 4030324.4 13572812.2 8051204.1 0 0 4077094.3 4987098.5 2643378.5 0 2921596.2 1521044 0 0 2532218.6 5005445.1 0 8602090.3 0 4974857.2 5189212.4 4843152.8 0 0 0 948656.3 2690088.3 4276676.1 0 1298113.4 4375469 3386328.7 2734858.1 0 0 3498215.3 0 342.1383_44.9 C15658;C19702 6-(alpha-D-Glucosaminyl)-1D-myo-inositol;1-O-(2-Amino-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol M+H;M+H Multiple InChIKey=HEPUIGACZYVUCD-YZRQSVRMSA-N;NA 342.1383 44.9 3;3 342.1551_65.3 5795203.7 10791500.5 1044721.8 1872882.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1683389.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 898151.1 271592.7 9649523.5 5212352.8 1261823.8 2601413.7 0 0 0 0 0 0 1483912.6 20569229.3 0 0 2257270.3 2779627.7 0 0 0 1365530.7 12870869 1759218.1 0 0 1345088 0 0 0 2854733.5 0 7259767 0 0 0 0 1899168.3 0 2301186.1 0 4051632.6 0 0 0 0 0 1314512 0 1332721.9 0 8518348 7564416.4 395223.1 0 0 0 0 0 0 0 0 0 1897544.2 0 0 0 0 4838106.5 6152055.4 0 0 0 15124553.3 0 4930145.5 0 0 5215199.1 0 0 0 0 634459.7 0 1524355.1 0 4334818.1 0 0 0 0 2670345.7 0 0 2524981.4 2611694.7 0 0 1979136 17647288.6 14809023.3 3812831.8 600472.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1855847.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1268962 0 4531429.1 12436629.4 5528318.8 760266.5 0 0 0 0 0 0 0 0 0 0 0 0 3674080 0 0 0 0 0 0 0 1238490.9 2721065.5 0 0 0 781436.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5174279 203118.2 342.1551_65.3 C03001;C06046;C07424;C11560 N-Benzoyl-D-arginine;Salidroside;p-Hydroxyphenethyl alcohol 1-O-beta-D-glucoside;Tyrosol glucoside;Pentoxifylline;1-Carbazol-9-yl-3-(35-dimethylpyrazol-1-yl)-propan-2-ol M+ACN+Na;M+ACN+H;M+ACN+Na;M+Na Multiple NA;NA;InChIKey=BYPFEZZEUUWMEJ-UHFFFAOYSA-N;NA 342.1551 65.3 4;4;4;4 342.2276_16.9 0 763272.9 2100279.5 0 0 0 0 880624.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 775449.3 12202478 0 0 0 0 0 19849981.7 0 0 10235417.9 0 0 0 12137532.1 1549541.6 0 1204617.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1053705 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1058496.1 0 0 0 0 0 0 0 1034631.6 0 0 1505567.8 0 0 0 0 0 1911555.6 0 0 0 2150359.8 1210027.9 1589977.8 967876.7 0 0 0 3377294.4 0 0 0 0 0 0 0 0 0 2248755.6 0 2297357.3 0 0 0 0 617743.6 0 648678.7 0 0 0 0 0 0 0 0 3063078.2 0 2268591.8 0 2318132.2 0 3845995.9 0 0 0 852820.2 0 0 780967.5 857012.4 0 1095695.3 0 0 0 0 0 0 2883044.5 0 0 0 0 0 0 0 951246.8 0 0 0 0 0 0 0 0 0 0 767497.7 0 0 0 0 0 0 0 0 0 3639915.2 0 0 0 0 0 0 0 900430.1 3476565.5 2572394.4 0 0 0 1884805.3 422930.5 0 0 2535784.9 0 0 0 0 0 0 0 0 1603629.4 0 1494432.5 0 0 0 0 0 0 0 0 0 0 0 0 1327070.2 0 0 0 0 0 0 0 0 1834368.1 0 1257901.4 0 0 2149425.8 0 1328817 1319456.7 0 0 0 0 0 0 342.2276_16.9 C07627;C11805 Primaquine;Loxtidine;Lavoltidine M+2ACN+H;M+H-H2O Multiple InChIKey=INDBQLZJXZLFIT-UHFFFAOYSA-N;NA 342.2276 16.9 4;4 342.2471_26.7 0 0 0 0 0 24710.9 0 14668180.5 0 0 0 0 0 13640147.9 0 0 0 0 0 0 0 0 0 0 5604077.6 0 0 0 0 0 0 16030810.7 0 0 12554890.8 0 0 329429.6 2009863 0 0 0 0 0 0 120217.2 0 2673141.7 0 0 0 0 0 0 1783250.2 0 27709888 26285658.2 0 3448492.3 3228814.3 9987871.9 0 2518514.9 3019423.9 3595697.9 2593607 2164633.9 1301163.6 0 7743821.2 0 0 0 0 0 0 0 0 2408001.4 0 2489255 0 2546252.1 0 1947890 1050425.7 0 3058466.3 0 14128644.5 0 11865058.3 0 3837983.9 0 0 0 0 0 0 0 0 0 0 0 4803557.5 6467471.2 0 2312867.8 0 2891305.4 1898828.9 1761200.6 0 1946230.2 0 0 5434466.6 0 0 0 6019015 0 0 0 1686733.5 0 0 0 0 0 5095371.7 0 0 0 4351151.7 0 0 0 0 3820179.9 0 2987876.6 2053436.4 0 0 0 0 0 0 0 0 0 0 6313698.6 0 0 0 1963528.9 6205628.1 0 0 3881844.3 6871257.7 14832593.2 0 0 0 5703361.9 2254226.1 0 4249725.9 0 0 0 0 0 87354.5 0 2706868.2 13086770.9 0 859525.1 0 0 0 0 0 11545759.2 0 2630172.8 2245688.8 1414980.9 0 0 0 0 0 0 0 0 0 721168 495202.6 113601.2 0 0 9955982.9 0 0 0 1741197.8 270952.9 0 0 20285425 0 1998583.1 0 0 0 0 0 0 5148333.2 15332618.4 0 1970841 0 0 0 1401726.4 1395382 7763915.4 0 0 6230019.2 0 2276379.8 18586309.3 4409146 0 0 0 0 0 342.2471_26.7 - - - - - 342.2471 26.7 4 342.2633_26.7 50858927.5 18516193.1 36187983.6 30633485.2 60825853.9 85438139.1 49805198 33470488.8 96004673.3 177468540 50665051.7 42919599.3 38505378.9 31941295.8 33806553.7 28150400 38157168.3 85811745.6 122663650.2 61277953.9 103158253.5 124102283.9 46194983.7 50989347 63856365.8 38875830.3 41567278.6 81270076.8 142222920.7 64326213.7 49379464.5 34598885.4 88998521 70158775 69225034.4 57281101.9 82952578.1 71441157.5 33435027.3 70561687.1 33015430.3 84692619.9 100459896.8 61691302.1 137824809.5 96786859.2 50036051.9 33207105.9 37776774.6 35766744.6 30793588.6 32843590.4 47911894.5 51970642 101943180.1 72141885 42914141.3 87516134.1 28083898.6 43208329.6 57617377.8 90522947.2 65653103 62804819.5 61330401.2 186477137.2 29818131.8 50405127.7 35495247.7 88764725.2 70138249.8 156696723.9 49634781.9 132924316.8 55034376.3 50507217.9 53991100.6 58444875.9 55759293.1 52416802.9 52047560.3 44748782.9 100184398.1 35181243.6 66937569.1 31248280.5 70999362 37324359.2 87114653.9 58780642.6 26546496.1 32677905 27303541.6 48775253.3 40220168 61809843.8 116555631.2 42893268.4 45840463.8 36793056.9 28448616.9 39174404 36661775.7 50162649.6 95719937.3 83737252.5 61122230.5 97341097.5 59448843.2 101410665.5 92136029.1 47524228.4 116805796.2 40609194.3 69578692.1 76607472.8 104590983.6 42485547.8 112817976 57222171.5 36614484.1 71203395.3 38763599.7 38100031 74711542.2 70500697.4 79812874.6 33216268 39184028.1 64669391.8 25524091.8 178318373.3 95244241.5 59913381.2 29597798.7 126375184.9 38013919.9 52923380.2 44185793.4 53052146.3 54637650.9 175660182.8 41711972.3 26179299.4 79795549.4 76590353.7 44456060.8 47842035.8 34128820.7 38277864.9 47481181.2 35545115.4 49763652 37759631.1 72806106.3 27937089.6 63061412.9 44050996.6 43910663.4 100690585.7 69006243 59056377 40498178.8 46827941.3 86528960.8 209167427.7 85736146.2 62356349.4 62748822.6 49656674.7 39617619.6 67984465.5 43995291.7 49735809.3 31238018.6 42273061.5 46834406.2 57952425.6 130965648.5 72849197.4 162556273.3 73064866.9 46692950 72139391.6 64750887.8 49509522.2 128679202.1 73912735.6 60216837.8 35142799 35187565.2 39714743.4 102340766.1 90383871.3 118111005 47039258.4 54915363.6 57460410.4 33904035.5 33410540.2 39715169.9 25815789.6 89738463.1 53775634.2 52792957.7 80393271.3 58946920.5 45347766.8 74931047.5 82051261.8 46173887.4 48101999.3 101140794.5 39689894.5 113154887.9 35206047.7 193396155.7 75954635.9 37471639.2 67620263.7 85501839.6 74998847.6 43199714 43091338.1 33138759.4 90311516.5 56601677.9 81607014.6 48440784.9 44077059.9 164300858.5 71450076.7 46490493.1 52918509.2 67140735.6 55531471.6 41118734.7 89293590.7 127570586 48677810.1 26495683.5 66205224.5 41038903 36351392.8 37054184.5 26550581.2 49438180.5 342.2633_26.7 C15495;C15905 Decylubiquinol;6-Decylubiquinol;2-Decyl-56-dimethoxy-3-methyl-14-benzenediol;Hydroxyspheroidenone M+NH4;M+2ACN+2H Multiple NA;NA 342.2633 26.7 4;4 342.3004_29.5 0 802956.1 2717446.1 0 0 0 0 767719.2 0 0 0 2491380.7 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 3164603.4 0 0 0 0 0 0 0 0 5651677 0 0 0 0 0 0 0 0 0 0 0 4606763.4 0 0 0 0 0 0 0 0 0 5418024.7 0 0 657599.8 0 0 0 0 0 0 0 0 0 0 0 0 0 701512.4 0 4817040.6 0 0 3933870.1 2256894.3 0 0 771771 0 4315310.9 683991.3 0 0 0 0 0 0 0 0 0 0 0 1466000.1 3767225.1 0 0 2749940.8 4245651.4 0 0 3441424 1458969.4 4789631.7 2773073.4 0 0 4885516.8 0 0 0 0 4627455.9 0 4578718.9 0 0 0 4006399.7 0 0 0 6402555.6 6073200.5 0 0 3313517.1 1977261.6 0 0 4190815.8 0 0 0 0 0 0 0 3041449 2662346.3 0 97462.3 0 0 4249170.1 0 0 0 0 0 0 0 3963835.5 0 0 3977753 105537 0 0 0 4581931.8 0 0 0 0 0 0 0 6563158 0 0 0 0 0 3731000.6 5197379.9 0 0 0 2125507.2 0 0 0 2079497.5 0 0 0 4961802.8 0 4544186.8 0 0 5161670.9 0 1633250.4 0 3325265.8 1757526.5 0 0 0 0 0 0 5801900.2 0 0 0 0 0 0 0 0 0 0 0 3283624.9 0 0 5032662.6 0 1733340 0 5422375.8 2416365.7 0 0 0 0 0 0 342.3004_29.5 C03042;C03045;C03195 (R)-2-Hydroxystearate;(S)-2-Hydroxystearate;(R)-10-Hydroxystearate M+ACN+H;M+ACN+H;M+ACN+H Multiple NA;NA;NA 342.3004 29.5 4;4;4 342.3085_25.9 198113312.9 214994845.5 256964549.1 250808256.1 337550737.7 366299587.3 273080474.7 372308958.7 454717430.2 616741996.2 342316293.8 430814317.7 451509739.1 319937509 380991454.1 525562175.2 407971719.8 506157056 560170726.4 643173116.4 792314119.9 589081104.5 347485921.9 495594617.1 598058808.8 354511089.5 329366485.2 611905852.1 559775023 372788107.1 614644947.1 394607416.1 505113216 685373123.3 354874341.1 464156124.2 665274133.3 617477473.6 382471305 497695138 334228733.6 484397834 594338985.5 517044435.9 536589459.5 396853274.8 580142409.1 304167609.7 393030801.3 389009481 329424027 249053353 295068351.8 310803539.4 488441646.4 356788035.6 598121195.1 669568890.5 258118062.8 497683286.7 403975841 555222253.9 368661140.7 457217642.6 421289262.1 677311809.6 277224088.3 454058318.9 514814538.1 731046945.8 560408212.9 589008978 417138326.4 624497502.1 373904817.2 359748428.5 335115895 462085648.3 574855470.7 678311343.2 408903327.8 403701554.8 488926772.1 396657213.6 385831382.8 228972261.3 445708551.4 353393899.6 584515172.9 523667948 366556564.7 544885905.3 475599010.8 476195203.3 520594688.7 501139512.3 699944540.9 300751622.8 274309649.4 238642540.9 189340665.4 251364326.7 265134313 418675546.2 705036458.3 590095065.1 507474713.5 456752952.5 604726896.9 594124180.4 383504788.2 462430149.6 440860554.1 447505875 608542706.4 375228336.4 486787885.3 437095215.7 553179145 522751923.8 351451325 558621160.5 472473355.3 243284514.8 525482663.2 585529392.2 331707422.1 437857377.3 554454271.5 471018972.9 372601047.8 597962489.5 421627447 514365500 514735317 620646880.8 494676900.9 52069183.4 533859247.3 510082744.9 400048932.2 528468013.7 348101014.7 363605383 477605304.1 536027553.6 193320055 186680995.6 291788324.1 217538845.6 158242244.5 211068128 489521966.2 370121654.8 393609511.6 377591751.9 588910468.7 449050695.4 457663145.3 571988385.4 405796673.9 369577854.8 469029586.2 781967394 436233837.5 585828091.7 628857564.4 590382044.2 453830253.5 495075206.5 541469235 437389091.3 381681578.3 286432257.1 355672909.5 419022578.9 689321183.5 417193855.4 680077575.7 393070845.9 459947145.2 391520083.5 493861456.1 646871682.7 629021423.7 554453958.5 492010727.3 482637008.3 382106586 537977900.6 345548874.7 447796392.8 489572540.2 578951680.3 727163423.1 424911206.1 282773121 243099687 280373057.3 313258397.9 274768297.8 262162350.8 554321721.6 448341616.1 322845414.4 525805516.8 475349627.3 423172366 373690585.2 647657811.8 465311718.1 500194382.5 403640512.5 397616348.7 521426370.4 473863000.1 584012095.2 527706356.7 573790059.7 490747866.1 633066594.1 427727984.7 213272210.9 193469659 428838440.1 436600614.3 435120454.5 407942034.5 617423188.9 495203345.6 695932616.8 549732573.9 432784293.2 468582235.5 62191029.2 497179611.8 358347804.3 453586372.8 480802520.9 537208745.8 407408168.9 556289286.5 489996511.2 199538165.9 187125091.4 305113463.3 511789564.4 342.3085_25.9 C19427 Glycidyl stearate M_[+2] Unique NA 342.3085 25.9 2 342.6823_52.7 10808317 2180515.9 9616821.3 6803343.8 1548485.1 13062714.9 1851938.6 1359624 5269752.4 3927853 1581613.6 943776.2 755269.5 958711.1 3961357.3 987949.4 1076068 2293901.5 4397651 2299438.2 2069575.5 3698460.3 1871475.4 5217559.6 1452996.6 7351736.1 6815014.9 4033974.8 5134320.9 1977000 2528347.2 3677031.8 6366151 1803430.7 2544219.5 1506979.4 1763220.7 2098808.3 5220705.5 1969826.6 992313.7 0 4444109.9 10303419.3 957993.6 4706706.4 4715957.9 3390806.6 5517201 6279918.3 10895422.7 9406829.2 5727200.2 5687785 15528311.9 5488518.7 1748550.6 1063848.6 1002153.5 3121871.9 5835683.1 6891227.4 7537395.6 4573193.8 1677111.6 2508771.1 1274610.1 2477799.5 3545715.3 1975377 2841188.9 5888962.7 4737854.6 1932507.7 5393522 5868722.6 990215.9 1456317.8 1178771.8 5162504.7 1867573.1 1594336.8 6408023.3 822207.7 1638414.3 2607412.5 1507320.3 774876.4 5499518.2 3133835.2 6138481.5 2502312.8 2529265.3 802595.7 1621114.2 10265478.1 3417851.1 4201955.1 5245034.6 10477363.4 11853939.3 4986141.6 4785795 1019789.8 2376303.3 4521097.9 5800854 4563638.6 7504479.8 4401571.2 2676089.9 1256108.8 1579077.7 1492388.3 3760214 3322375 2443461.4 3519316.4 1215969.1 1528767.5 3333328 5560243.4 1090696.2 4697271.8 7175248.4 2978883 10230738.2 5445717.3 825074 2893499.6 3326290.8 2202470 4769574.9 3404800.5 2608815.7 1346646.1 1030799.4 0 2226881 2445467.6 2328218.3 3190054.6 1895055.5 1425923.6 5483459.4 1986903.8 8321920.7 8557897.9 15849819.1 9279962.7 6392283.7 1822095.9 13508850.3 4522729 2475954.3 3639311.7 1661584.2 1322991.9 1727504.9 1890400.1 2354775.5 1236648.6 4061301 3305711.5 2631832.1 6054731.4 3530051.3 2391189 2468759.7 1354368.8 6404607.4 1654556.8 1507918 6288321.4 3909837.5 7523974.5 1457684 1590545.9 4352864.1 2790294.5 4347245.3 1355571 1975045.6 3534221.2 2602362.5 5222944.2 2203472 1219175 2273065.1 3083307.4 2086719.8 2023581.7 9352627.6 3724323.5 12873647 2291547.4 8114319.5 7831089.3 11269435.1 8320253 4157919.7 3373695.2 757282 3918382.9 1876525.3 1912785.8 2091776.8 1867594.3 1913777.8 2254453.8 1056109.2 1628787.9 5801390.1 1628344.2 1061411.8 2524788.8 2690384.1 3279177.4 2061632 7300628.4 662697.1 2488345.2 3920928.9 3981010.8 1828901.8 5657573.1 4869336.1 13630972.5 4181165 1738970 10029662.4 2310000.7 2776739.1 4757653.4 0 7359154.3 7507482.1 7645550.4 7508444.9 5562099.3 10849870.6 11081025.5 298258.7 3187177.7 4082081.2 8094475.4 3770727.5 342.6823_52.7 - - - - - 342.6823 52.7 4 342.7785_56.9 2365902.1 14115189.2 9211953.8 9595383.4 3700036.4 4304947.8 3592127.6 2942152.9 3231985 3813767.5 0 2799463.4 2523544.8 4300706.1 2736090.4 2391009.3 4069404.7 7115176.6 3319074.4 3247152.8 3723405 4251506.7 4012606.7 3169549.4 4229269 10197614.9 10636380.9 6521792.5 3929264.8 4671161.1 3489097.3 4657412.7 4082729.6 3449632.9 4217572.9 3017586.5 3277795 3551375.8 3737289.6 2914068.2 2216632.8 3993881.4 3789213.1 3594808.5 2521937.7 3433393.2 2969517.3 3675640 9965181.5 9638396.6 12701031.6 14996681.4 9586878.3 10293455.6 3142812.4 3930887.7 3236230.9 3398067.7 3410468.5 3043181.1 3808190.8 2733478.9 3730253.5 3090628.4 3278488.5 3222071.9 4466966.4 3931547 3555655.8 3469359 2921917.1 4837045.4 3188007.7 2801318.6 9927371.6 9778428.6 2866207.2 2716109.6 3260210.9 2967650.5 3178965.7 4409407.1 4274101.3 3153556.9 3294974.4 3439931.3 3201016.7 2496713.4 3638731.2 5768010.5 3577254.2 3491172.7 6341705.9 3515333.3 3975531.8 3138787.2 4156423.7 9433967.7 9231891 12413958.3 13720038 10189402.3 10712238.1 3277241 3200950.9 2849643.7 2939739.3 3686753.3 4160094.2 3652932.5 3137880 2617678.8 3015719 3759244.3 3598262.1 3149051.1 2868538.9 3395389.4 3823441 3509202.1 3435507.7 3136970.9 3659638.8 10734438.5 3069584.5 3266792 6509040 2928015.8 4394864.8 3200537.9 3418769.8 4093817.3 4019389.3 3845615.5 4002684.8 3398991.4 3293838.2 6225706.7 3998050 4206954.3 2982645.3 3014991.8 3183336.5 3415609.4 4142728 7024947.8 10017858.3 9363666 13325897 15134736.3 13283302.9 8069455.2 4620648 3108567.3 4335572.9 4288664.4 2596013.4 3316661.1 5148612 4584151.6 4301432.4 4263309.1 4181295.4 3942182.4 3954247.3 4430782.6 4229458.2 3720955 3084062.4 3435256.3 3003370.2 3217338.8 3581971.5 9583631.8 8643055.7 2425034.8 3049263.1 2996819.8 3236776.1 3643390.8 3319919 2912689.9 3296338 3469760 3849608.6 4144590.8 3157276.9 4058931.9 3033128.8 4146554.7 3357184 3172603.2 3202731 3630295.3 3830532.8 3054739 9762883 10002802.5 11888488.4 12097370.2 8645035.9 10520358.9 3078495.6 4031585.6 2819900.6 2448824.8 3744315.6 2851223.8 3025411.6 3077373.6 3408435.7 3256805.1 6127559.5 3406471.8 3088768 2838285 3043119.4 2546828.6 3610638.2 3071755.3 3453187.2 3840350.9 9893613.2 9388975.4 3094711.4 3452903.1 3884305.8 3360686.2 2839760.7 3327200 2978662.7 6792157.1 3578712.6 3582759.2 13006987.4 3470277.4 3470387.3 3125570.9 3591886.4 4060945.5 3353258.3 4175778.8 3174034.7 8629623.9 9354138.1 11290426 3336799.7 342.7785_56.9 - - - - - 342.7785 56.9 4 342.8689_55.5 19144596 14302953.3 16595722.5 17275915.7 19629640.8 23570149.7 22093018.8 19414436.5 25811837.2 22166235.5 21264827 22374689.3 24382798.4 26213238.3 19869946.2 24721354.7 25268497.6 21576939.4 19698318.9 20888422.5 19196600.6 25387987.2 22301842 19394343.4 22707079.2 11774552.8 10211224.5 17651305.7 14351044.5 23397206.3 19979826.7 20473886.2 22417895.8 22203542.6 23098331.1 23009158.8 20500161.5 20609481.8 17430565.4 18982951.7 24637252.1 23765831 21651277.3 19526827.4 22218188.9 20769993.2 20958697.2 16397282.2 16134562.4 15479665.7 8476506.6 13337265.5 12706680.8 11168251.1 24306729 18845366.8 17270198 17575528.8 21372137.2 19901565.3 16818955.6 19935597 22703756.9 23342839.6 20137573.3 23157793.2 18029460.3 21884435.5 19132639.8 25331023.9 20637818.7 18768777.1 21953463.6 20443203.9 12995359.2 13215625.3 25600571.1 16491265.3 17393742.8 18218030.9 18039724.8 16417398.2 25131496 25502725.2 22531682.7 17931976.7 21781742.7 24027680.7 19185701.2 23581573.7 20657828.6 22252105 15545660.4 21066896.3 22363630.9 19070954.9 22783194.1 13444209 13819938.6 13021117.4 11790533.7 11895810.3 14075774.8 24337012.8 18487114.6 19992428.3 22435782 17336871.9 23212799.5 15446411.4 19946436.8 17955572.3 17559817.3 17971420.9 18396071.5 21737974.5 22666873 21302563.1 22339747.8 22122015 21692375.9 24266057.3 19057106.1 13438133.7 23053998.1 22431368.9 26778955.8 19376027.2 25187759.2 17994100.4 21605254 20065540.8 19838039.3 20481408.2 23327759.2 19823931.6 22852434.6 0 20343557.6 22998868.6 20086240.8 20215463 20323378 21723643.3 20559859.4 22619752.8 10712059.3 12612651.3 10260783.2 11316434.7 15517136.3 21955285.2 16776259.7 28335062.6 17048248.7 22948049.9 22101327.3 20743086.7 21259097.4 21625407 21599309 18443922.6 22905711.5 23690339.1 22969463.4 21510227.7 22751192.1 22866402.6 23989948.2 19219232.2 24840681.3 21377561.7 21260810.6 10361598.3 16650870.3 26341618.1 20241293.4 16329143.5 22152526.2 16493625.6 16355937.3 22880889.5 23390480.8 20186316 16594103.8 17526691 20636219.9 23693285.6 18078418.4 19405611.1 20331964.4 22190478.6 20509667.1 16532897.4 19408739.9 23390679.3 14510393.6 14598590.3 10888641.5 12105411.1 12644110 13796844.1 18118643.2 22585269.7 17879423.7 23596412.8 18268895.7 16391626.8 20357521.6 24204990.7 17049626.2 21756073 18141405.6 20724532.8 21022857.1 17554326 18110806.3 18771263.6 20216055.7 18237074.3 21363812.8 19440767.2 12908900.6 13197656 19611840.5 19553015.3 18818989.2 23731917.8 21676835.3 21299146.1 20337726.8 16174199.8 24287868.2 24804148.2 15618243.5 19333279.9 24901099.9 24703447.8 26209216.4 22717909 24300643.9 23041212.4 23806071.9 16420756.2 14349966.9 12745715.1 20254279.1 342.8689_55.5 - - - - - 342.8689 55.5 4 342.9373_288.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 880972.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1148640.9 0 1909394.3 851008.1 0 0 0 0 0 0 0 0 0 0 904000.9 0 0 0 0 620034.8 0 0 0 0 0 0 0 0 0 0 0 0 1699633.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 47403.8 0 0 0 0 0 0 685439.6 0 0 1326195.1 578418.6 350561.9 0 0 0 0 0 439447.4 0 370842.9 0 1289402.1 849144.2 911653.2 1618718.9 0 0 853850 0 0 0 0 0 206220.3 997424.8 1543773 414817.3 0 0 1786515.7 0 1608219.5 0 1306309.7 0 0 0 0 330479.2 0 0 924051.3 1955315.3 0 871986.1 0 762108.9 510143.3 682948.3 0 723938.6 1104631.8 1246261.3 1241567.6 0 0 0 1136749.9 586919.2 0 1112583.9 278323.5 721214.9 713928.7 1193249.8 562048.1 656670.2 3903298.8 642932.5 809135.9 0 0 0 0 0 0 587390.7 551935.5 0 1115643.3 342.9373_288.1 C11040 Dichlobenil;26-Dichlorobenzonitrile 2M+H Unique NA 342.9373 288.1 4 342.9485_47.6 6012453.3 2779737.1 2192873.3 2503981.6 9227685.9 7773065 4234434.4 5415185.9 11590204.3 6308735.9 5975442.8 4373981.8 4949752.1 7033362.1 4793131.8 2070439.5 478788 7706230.7 2685331.6 5690780 3460649.9 7233316.9 4829746.3 4369631.4 654537.4 3079079.9 5014017.1 4578265.3 7134218.8 6704738.5 4862682.6 4472882.5 6851823.1 8136946.1 4135930.8 12104265.8 4297982.8 7261570.8 2444900.8 2610100.2 4384864.3 3442811.1 729977.7 6586174.4 5545547.1 4067318.2 8342018.9 5799242 6343562.8 6175173.9 2851367.2 7493428.1 1118620.8 0 6929050.4 5270258.8 5913055.1 6368663.2 4583002.2 4695499.2 5835026.4 3439630.4 4706861.5 3131703.9 9032026.9 546711.9 3179677.8 8381974.3 5962723.6 9749391.3 2823948.5 3935361.3 3061083.3 5195619.7 8621467.8 6451732.3 5333954 9533451 8004668.6 4014444.1 2712961.5 5754840.4 7649463 6555465.5 2130993.8 1561712.1 2783788.5 8945633.8 239699.4 4274791.9 4420038.4 1772261.7 4686767.3 5721284.2 2661376.1 7414123 3819510.8 5254184.1 4236219.7 2957389 5518925.6 2835654.7 2032736.8 11510686 7360519.1 5478487.8 4144596.1 5184692 4920848.3 4203248.4 6476563.7 5607167.1 4167968.6 2935228.3 2236210.5 8922183.1 8660450.4 7678418.6 5281532.1 7999542.9 2153835 4628957.9 2348099.5 7132642 5999209 6785219.9 3986492.9 2391285.1 2274159.9 2599632.1 5478951.6 3703000.9 3366232.9 0 4024591.9 8854402.5 2511511 0 9284725.1 4997078.3 2031866 665481.9 2683021.5 6968588.2 3348158.8 6659549.3 6885240.8 0 0 4570762.8 5539445.7 7444639 6686194.7 5585197.1 3462185.4 6567106.6 6109840.4 826809.2 4267784.4 2779951.4 852975.7 5070856.3 3982804.4 7059329.7 0 7698118.1 12114907.2 7902092.3 6407448.8 2443556.2 7111172.4 2400508.1 3236470.5 4216930.6 6528447.7 2947621.7 2889592.8 3943456.4 4801409.7 5723964.9 8661904.8 7822457.8 6062765.5 5335732.5 2765273 1586923.9 2445944 825285 2067702.5 0 3157394.7 3651719.9 3335945.7 3065768.8 2933633.8 7188401.9 7962224.4 0 6622408.2 7208060.9 4428733.6 3484077.9 3468645.1 4085402.7 7907297.2 1131118.2 7646780.3 5988121.5 7891922.9 4946035 4108316 6691502.4 8788925.8 6501881.1 2881621.7 4574361.1 3598788 6320543.3 2054264.7 6888616.3 1794644.6 8975468.2 0 4213803.9 5012180.1 2193005.2 2298786.8 8224603.3 7597853.6 4642816 6296485 5423341.4 3385134.6 4597191.4 0 5833142.5 2419878.2 226604.6 5514650.3 2023496.3 3180278.8 4181006.9 4958427.9 0 6005027.3 6109667.9 9995833.2 342.9485_47.6 - - - - - 342.9485 47.6 4 342.9599_55.5 46411859.7 29422649.2 41511170.9 30010070.5 31084512.7 24341467.8 23411510.1 22192066.3 24932149.3 28767719.3 17225697.6 21014867.2 24415520.9 25782781.1 16759726 11920974.2 35162000.7 24193513.4 28459792.1 26124470 25772184 23514064.3 20394004.4 19970108.7 31594553.9 29914794.2 27218659.2 27453239.1 28280371.2 20127158.6 24925932.4 18706209.3 31158142.6 23651716.5 27415893.8 20382351.2 28485303 32426311.2 24055032.6 32580734.2 31964101.9 24630946.7 23771772.3 35017943.2 33848819.6 26860543 40465908.4 35865049.5 33899811.4 31925023.2 40045095.2 32044419.5 33312084.3 35964738 25503522 26930042.7 25386891.7 29232154.8 13130752.3 19531259.4 20447614 30719989.5 22424433.1 28596510.5 17412887.9 36047645.3 29260548.8 20898080.3 25746153.5 30637522.3 22734856.8 40303470.6 36427478.2 29965927.9 33799423.3 34834528.6 32009333.8 23932740.5 27288898.1 19994751 13444046.2 21032619.6 37208378.8 25026109 18357920.1 29910736.2 29501602.9 20663512.3 35170674 29894567.9 20312089.5 30915515.3 37075838.4 20940192.6 31761505 23771845.4 35320015.1 34173894.6 34639418 27171912.1 26303049 31297212.7 22877242.4 17769102.8 27395989 23228303.7 20880995 22772904.7 27368103.4 27660706.7 22549483.6 22134196.3 31361543.5 31109907 29994954.6 29238462.6 27945989.6 22954870.6 28398718.2 26705127 25655915.1 26755957.6 30120673.2 32282005.1 31138805.9 30928195.3 40935179.3 27310189.4 24954407.9 25922293.1 18451647.6 35922017.3 32762733 24240879.5 31954808.4 20157229.3 24772317.9 52794892.7 18379063.8 31907632.7 12619177.6 23697258.4 22685590.3 27822085.3 34050917.3 24953418.1 38923443.7 41326496.1 31912027.5 26307735.5 36599943.4 22860006.5 17100819.8 19165937.7 22644276.6 12933052.1 27289818.9 12369687.4 37023315.2 28265223.5 24214164.6 29312086.6 28762055.2 35326371.2 24722690.6 32688325.8 32760381.3 32411721.2 24635468.1 24883264.7 29159178.7 27842678.9 26778753.3 35485970.1 22759748.8 29950801.6 34330558.1 24637543.8 26683051 30501234.9 29529225.8 29732208.7 24182684.2 34050943.7 22241983.5 30267077.9 18803668.8 24730238.9 18816237.5 34278460.8 22374343.6 31924359.9 28857587.4 32562829.5 28374150.6 28277886.6 41649189.7 47813313.8 19120770.7 21033441.9 33527379.6 32317681.4 25838092.7 14830398 21703835.5 16854749.5 21777186.6 15137567.9 23168160.1 32401128.6 32944353.3 24086305.6 31276843.2 31213298.2 30728614.3 21770817.7 30857147.3 24097241.5 17955683.8 29527889.2 19882619.7 36050528.7 40395494.5 35315147.8 28652260.9 30890567.7 25247756.9 18354826 27315763.9 32819033.6 27950285.5 39890646.6 21831995.8 14073008 24672918 36078386.6 33536876.7 27149424.6 30442371.2 34374108.1 24671892.7 28029869 28362304.2 34694257.3 37318151.2 22938962 31625035.2 342.9599_55.5 C18300;C19088;C19165 24-Dichlorotoluene;Monuron-TCA;Monuron TCA;Benzal chloride 2M+Na;M+H-H2O;2M+Na Multiple NA;NA;NA 342.9599 55.5 4;4;4 342.9885_58.6 0 0 0 0 11856796.1 0 0 0 0 0 0 0 0 259246.4 11672718.7 15302557.8 0 0 0 26388829.9 16489526.4 0 16616782.5 0 0 0 0 16458520.8 0 0 0 22847324.9 0 0 0 0 0 12540783.4 0 0 16354598 0 0 15327089.1 25624827.5 25156029.6 29046558.4 0 0 0 0 0 0 0 9898900.6 0 24930314.5 19271153.7 13141406.8 0 10218945.4 0 10037837.9 0 7893846.1 0 0 12841082.5 1274140.7 30063888.4 0 0 0 27151243.5 0 0 12392649.1 23833048.1 13701790.7 21090678 37842034.9 13523173.9 0 27613604.4 11307731.1 0 5983116.1 11019490.3 0 0 0 0 0 21500729.7 0 23685457.3 0 0 0 0 0 0 0 11931671.9 18782558.6 7953252.9 20271034.3 21096018.8 0 9133136.2 7679742.4 2681215.1 0 0 0 13811477.4 1325030 0 0 9228325.3 0 0 0 0 14737957.4 15702304.7 0 0 0 0 27144431.3 0 17397043.7 31660063.1 0 0 0 0 0 0 24484627.5 37208424.8 0 14353211.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21867637.6 13381945.2 0 3222364 0 28195483.1 14111645.4 5748657.6 0 0 0 0 0 0 0 0 0 3348109.5 3169070.3 16246432.9 0 12886319.2 0 15637336.2 0 0 0 0 23171270.5 0 31223101.5 0 36407467.3 0 0 0 3496670.5 0 3157808.7 0 0 0 16000395.5 11841348.5 18885551.6 8804511.2 7129570.4 18460576.5 10700172.7 0 0 12842969.3 0 0 26817093.1 0 28696971.9 0 38979870.3 26321057.4 16188005.5 13404118.4 0 0 10859605 0 0 7728752.4 0 0 11163892.6 16998050.2 22076084.9 28665201.4 0 28769924.4 0 0 0 0 21689302.4 10415622.9 0 0 0 0 0 342.9885_58.6 - - - - - 342.9885 58.6 4 342.99_203.4 0 0 0 0 2325332.9 898827 1269353.7 0 0 0 0 954890.7 1631527.1 1025021.6 0 0 0 0 0 1227661.5 0 0 0 0 0 0 0 0 0 0 1410314 1130408.4 0 0 0 0 0 1158497.2 0 1157839.5 1262787.7 1054945.2 0 2032381.1 1925944.1 0 2427986.6 0 0 0 0 0 0 0 1127386.9 1837418.6 1618405.6 1303413.8 2131732.9 0 2151758.9 467484.6 1799664.2 0 1703731.9 1224007.3 1801194.1 528447 1620904 1812681.9 0 1189452.9 0 1469847.6 0 0 1727453.1 2311828 1599878.3 1728601.4 0 2086064.7 2349190.8 1217763.9 2038758.9 0 1646877.4 1676647.5 0 1536706.1 1272636.6 0 1112419.6 2320709.2 1291780.3 1232195.9 0 0 0 0 0 0 0 1219395.1 2242085.9 1689982.8 2221239.4 2053767.8 1947349.4 1425427.2 1185978.6 1308169.5 1258714.3 1417735.8 0 1641657.9 528620.6 0 1087834.9 1386129.4 932360.2 0 0 0 1565739 960961.1 2555888 1755181.7 0 1498411.7 977571.4 0 1741999.3 0 1237623.2 0 1097724.8 0 0 0 0 0 1636770.5 1568327.9 1566442.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2142602.8 0 2082096.5 0 722895 0 1414854.5 492965 948513.6 0 1534787.3 0 1541251.6 0 0 0 0 0 1590561.2 1338450.9 2101869.1 0 1583460.1 1003104.1 1814138 1717975.1 1883983.6 0 1164583.4 1851387.1 0 0 1621207.9 0 1451063.5 1315681.6 1011849.5 735090.4 0 898525.6 0 0 0 2449589.8 1266838.3 1992456.8 1503861.6 1841915.1 1979497.1 1618667.8 0 1574859.3 1596732.9 1443910.9 0 2201992.1 2621631 1567940.4 1911346.1 0 1258687.7 2155290.7 1821812.5 0 0 1659631.7 0 0 1396472.4 1437535 1343982.2 1577410.9 1319083 0 0 0 1367583.7 933339 1626006.5 0 1127827.8 1355193.7 1172841.6 1265735.2 0 0 0 198379.5 342.99_203.4 - - - - - 342.99 203.4 4 343.0461_68.1 0 2303862.1 1470080 3124437.7 1156175.6 2040899.8 0 2547409 0 1345413.7 1431329.3 0 1180874 1455408.9 1876394.9 0 0 0 0 3176197.9 0 1616325 0 1257072.2 0 1528503.5 1374597.9 0 3666831.8 1859852.9 2286640.2 3194648.8 0 0 3002807.1 0 1625586.2 1858677.9 2709181.4 0 0 0 2340042.3 1821394.1 0 3902826.1 2806691.5 0 0 1359460.2 3598481.4 3936042.4 2054446 2507698 758189.5 1645757.6 2149338.2 2639640.3 1466504.7 3423421.2 3756223.8 2808577.6 1777506.1 0 2890994.1 1897494.9 3360349.9 2529279 1992562.3 2877941.6 2025580.2 1566357.1 0 2043567.5 1862453.4 1441886.6 1027358 2927247 3104793.1 2137280.5 2719946 4271473.1 1933917.4 0 3779237.1 3063970.6 2788756.8 2174350.1 2975766.6 0 1954972.9 1794545.9 1066289.9 1331852.3 0 2535185.3 0 1293720.5 869537.2 3368096.8 3423298.3 1707861 1562279.3 1828034.8 2545757.7 1579841.8 2118375.4 1773104.9 2102737.1 3043191.5 2306501.5 1784465.8 2839850.5 2343106.5 2305645.2 2688754.6 1004249.8 0 0 1372829.8 1928304.6 1943387.5 1721169.5 1382071.4 1399922.6 1302515.8 3572782.9 2279224.1 0 1858979.2 0 0 3108700.7 1877298.9 0 0 0 0 2532409.5 0 1950959.2 0 2474697.7 3001968.6 1889026.4 2869972.9 3165888.9 3351777.7 5822373.9 4506390 4352577.5 0 1805855.7 0 2471600.3 1143412 2741056.5 0 0 0 0 2126331.5 0 1495118.9 1530319.4 1701759 1853309 2494161.5 0 0 0 0 1845484 2836612 849033.4 1758296.5 2115406.9 2916760.3 1601155.9 2479753.5 3156617.7 1124306.1 2126242.5 2628209.8 3319010.1 0 0 0 1248768.4 1805530.7 1558608.5 0 0 3170213.7 1344797.3 0 2042492.2 0 3373591.8 3727855 1639432.5 1725731.8 2493899.5 2247863.8 1696799.4 1708263.6 2667480.2 4195606.3 1503114.8 0 2387892.6 2097522 2075553 3856008.5 4122590.4 2227647.2 2571632.7 1899906.5 0 1922907.8 2624665.9 3335476.9 1833697 1834783.2 3237855.9 3945486 1865404.7 2378030.7 0 1780296.8 1906774.8 1595683.2 0 0 0 1764753.5 0 0 0 3414287.4 1152632.9 3042336.9 0 1128897.4 1455784.9 2293878.3 1022661.3 343.0461_68.1 C11069;C14525;C18406;C19787;C20288 MC-6063;Mefenacet;2-(13-Benzothiazol-2-yloxy)-N-methylacetanilide;Pyraclofos;5-S-Methyl-5-thioinosine;5-Deoxy-5-methylthioinosine;S-Methyl-5-thioinosine;N-Sulfonyloxy-PhIP M+NH4;M+2Na-H;M+H-H2O;M+2Na-H;M+Na Multiple NA;NA;NA;NA;NA 343.0461 68.1 4;4;4;4;4 343.1102_75.4 499826.5 0 1547935.3 0 244401.3 1331337.1 367129.6 1762246.5 769569.1 0 0 606576.5 1099654.5 634044.4 726534.8 1277184 805249.5 1230751.3 0 0 1589686.2 246486.6 1094426.7 658958.4 528507.6 0 0 1013308.1 1430929.2 0 333956.5 3754939.5 0 0 1258283.1 0 0 962104 0 0 616059 552984.4 1049904.8 462599.9 250077.3 1430813.9 371665.2 1179644.6 0 0 0 0 0 0 1159948.2 725738.6 1837830.9 2093449.7 708693.7 317450 433396 1649648.8 2306302 1725722.6 381234.8 664671 599828.7 694398 378449 496021.6 439581.1 946070 279371.9 1412231.3 122217.8 0 858482.1 420106.3 285178.9 398166.7 521694 582161.3 1500741.2 927200.9 1642603.1 433396 1541587 404433 841538 1109375.8 298044.3 1406989.9 529060.1 609566.2 3105670.6 562926.3 1518482.9 909106.5 0 0 0 0 170287 419803 1371859.3 3475595 1076815.5 455991.2 777084.4 1741508 837327 607887.1 2538515.8 836067.8 0 292716.5 0 0 721803.4 591061 236114.5 0 679028.6 0 559036.1 1016337.8 2315479 279190.2 687666.8 1505983 855551.8 1029555.6 991016.6 1279406.9 1184057.4 516565.9 424379.3 0 973920.9 478832.9 836924.9 517572.9 325579.4 1365463.3 637896 555706.3 1184299.8 1782771.4 0 0 1211985.8 0 1101586.3 0 406596.5 0 1072732.6 1600644 3225570.9 868545 0 1587548.8 693111.4 1004449.6 0 1061831.7 926458.6 303772.9 238344.2 107530.2 738268.2 312917.3 24478.9 0 0 1330357.5 565302.5 1929623.9 257514.8 853616 719205.8 0 0 0 1826620.3 1543541.3 847282.6 992969.4 578544 113161.7 1189349.5 1261293.1 10079.1 1345289.8 0 1306330.6 1379099.6 0 0 0 0 0 1765113 0 279585.8 1082635.6 152501.3 2271445.7 1333109.2 1203537.3 573414.4 1543029.4 1638506 174145.2 95761.1 858719.5 68686.8 852319.2 1033622.9 1480069.8 903097.9 481605.6 0 0 801040.2 682310.7 928370.3 275121.4 345974.5 1521990.5 446038.6 593738.6 1326310.6 573633.8 0 834737.6 2651410.2 1005777.2 1717183.3 1116531.6 391397.8 0 2020987.5 0 0 0 940884.2 343.1102_75.4 C01121 Streptidine 6-phosphate M+H Unique NA 343.1102 75.4 3 343.1233_91.9 661425.1 669700.3 794443.5 771184 362396 0 0 1492124.1 0 4862706.1 0 0 923373.9 0 684418 0 579610.7 571531.6 0 0 0 1091953.6 0 0 1831850.1 709399.2 710194.7 3335075.1 2240265.7 0 5817037.5 2342631.1 0 0 0 0 0 0 1644427.6 0 0 0 949863.7 1610817.9 374837.5 0 1127019.7 0 646294.3 639285 640356.8 1261097 2132360.6 2089818.3 441060.3 417749.2 1734521.8 735208.7 404859.2 311880.9 463757.4 1296193.5 584171.4 409640.9 338669.2 328672.6 363355.4 593125.4 937718.4 488137.9 0 431842.8 2175302.5 0 1822219.1 2141827.7 343547.1 0 402366.2 1698582.2 3116340.6 521481.1 970533.4 280788.8 1683097.9 5484293.3 0 416758.8 463255.1 373086.9 5822062.5 0 535169.1 0 584212 400827.5 465814.5 1303485.8 1305435.6 1188936.2 1002266.8 909468.5 1183726.8 2641842.7 192085.3 2879936.9 2434950 1179086.6 695645.9 0 342104 245954.1 0 455231.2 0 4924528.8 0 165854.1 223696.7 0 321665.3 0 1018092.5 1149708.7 282055 0 0 399066.6 374280.6 3565093.7 55008.2 1305320.6 816031.5 0 98153.6 3830144.8 86443.2 0 110755.8 0 1647742.9 0 204681.3 1950706.8 201723.9 2143060.2 2267943.2 2145880.5 0 1061704.8 1144065 251091.7 802834.1 0 356476.8 0 280448.6 152624.9 97619.5 1653748.4 209511.4 0 1425240.1 378917 4724150 290448.9 1549885.7 139265.9 1550680.8 985368.5 1931656.4 2189717.7 120407.9 1634036.5 479253.5 0 2764502.4 217917.1 2160684.1 211348 0 4633373.7 379913.9 0 272682.2 204486.2 301094.9 3057451.8 0 4429432.3 0 0 1739540 430697.5 354569.1 189973.4 1340316.7 1193100.4 1051581.2 1169187.3 886878.4 1299096.6 393003.3 249943.8 3016229.6 4911446.8 398959.3 340666 6158584.4 570998.8 686045.8 751233.3 745752.4 615714.1 505326.8 0 3705220.6 489737.7 628717 0 0 335690 1637662.6 1582458.9 714169.7 493179.7 340590.9 560644.1 555193.7 0 666551.8 1837645.6 1725794 497782.1 0 643726.8 444409.6 569728.2 614835 0 704834.7 743218.7 3073720.7 916554.7 940473.6 848108.2 884089.1 343.1233_91.9 C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089;C00089 Melibiose;6-O-(alpha-D-Galactopyranosyl)-D-glucopyranose;D-Gal-alpha1-6D-Glucose;beta-Cellobiose;1-beta-D-Glucopyranosyl-4-beta-D-glucopyranose;Lactose;1-beta-D-Galactopyranosyl-4-D-glucopyranose;beta-D-Gal-(1-4)-D-Glc;Milk sugar;alpha-D-Glucosyl-(13)-D-mannose;Kojibiose;2-O-alpha-D-Glucopyranosyl-D-glucose;Inulobiose;1-O-beta-D-Fructo-furanosyl-D-fructose;alphaalpha-Trehalose;alphaalpha-Trehalose;Trehalose;Palatinose;Isomaltulose;6-O-alpha-D-Glucopyranosyl-D-fructofuranose;Nigerose;Sakebiose;3-O-alpha-D-Glucopyranosyl-D-glucose;Gentiobiose;alpha-Cellobiose;1-beta-D-Glucopyranosyl-4-alpha-D-glucopyranose;4-O-beta-D-Mannopyranosyl-D-glucopyranose;Maltose;Malt sugar;alpha-D-Glucopyranosyl-(1-4)-D-glucopyranose;Sucrose;Cane sugar;Saccharose;1-alpha-D-Glucopyranosyl-2-beta-D-fructofuranoside;Isomaltose;Brachiose;Lactulose;Turanose;3-O-alpha-D-Glucopyranosyl-D-fructose;D-Turanose;Epimelibiose;6-O-(alpha-D-Galactopyranosyl)-D-mannopyranose;beta-Lactose;beta-D-Lactose;alpha-Maltose;alpha-Malt sugar;2-alpha-D-Glucosyl-D-glucose;Levanbiose;Maltulose;4-O-alpha-D-Glucopyranosyl-D-fructose;Cellobiose;1-beta-D-Glucopyranosyl-4-D-glucopyranose;3-O-alpha-D-Mannopyranosyl-alpha-D-mannopyranose;4-O-beta-D-Glucopyranosyl-D-mannose;beta-Maltose;Sophorose;alpha-Sophorose;2-O-beta-D-Glucopyranosyl-beta-D-glucopyranose;alpha-D-Galactosyl-(1-3)-1D-myo-inositol;O-alpha-D-Galactosyl-(1-3)-1D-myo-inositol;3-O-alpha-D-Galactosyl-1D-myo-inositol;1-alpha-D-Galactosyl-myo-inositol;Galactinol;beta-D-Fructofuranosyl-alpha-D-mannopyranoside;Mannosylfructose;Melibiulose;6-O-alpha-D-Galactopyranosyl-D-fructose;Laminaribiose;Laminariaceae;3-beta-D-Glucosyl-D-glucose;alpha-D-Aldosyl beta-D-fructoside;alpha-D-Aldosyl1 beta-D-fructoside;alpha-D-Aldosyl2 beta-D-fructoside;Mannobiose;alpha-16-Mannobiose;alpha-D-Manp-(1-6)-D-Manp M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N;InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N 343.1233 91.9 1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1 343.1541_107 1431312.1 2466607.3 1981219.4 1418621.7 1366443.6 1391440.3 1363796 1324651.2 1672290.7 840997.2 1378975.1 481131.2 1085720.3 1523325.2 1580512.6 1449814.1 1325744 1743467.5 1478532.4 911549.7 1028999.5 1370528.3 1695549.7 1239433.8 1712632.4 1913892 1230333.6 1334423.2 1394152.5 870401.3 1424002.5 1240973.7 1364027.5 1792879.3 1572888.3 1634055.2 2033857.3 1076133.3 1353106.9 437393.3 1871436.3 1575133 1551389.3 1698308.6 1119188.9 1335845.9 1216621.6 1459599.8 1578817.6 1485966.8 571687.3 1330435.1 1132714.8 2239425.8 1116612.5 1488753.8 1185382.7 1419489.9 1183147.9 1293240.7 944690.6 831100.3 1204497.2 1451719.1 806949.2 1599374.2 1393356 1515416.8 1203989.8 1324912.3 1340622.8 1397341.9 1204725.7 1061884.9 1827018.2 2598774.1 1983627 1245147 917894.9 574040.1 1133743.7 938529.7 1228277.5 1831662.4 1741654 1374324.3 1392270.2 1287821.2 1123924.6 1999525.7 1580519.7 1369851.7 1794293.2 1579344.1 1580438.3 1477404.5 820363.8 1091090.8 1347634.8 1178116.2 2003199.8 1341547.3 2028247.9 1326600.8 548020.6 1192910 1245816.2 951830.7 1520896.8 1298213 1482336 1712439.4 1494864.4 1700964.1 1562294.3 1856456.7 996787.6 1199110 1548801.2 1537912.6 1397010.2 1000865.2 1592554.7 1383686.9 1207467.4 1552231.1 933328.1 1684813.4 1229058 1787096.9 1272028.5 1485832.7 1534854.7 1899252.8 1738613.4 1304901.4 1820602.3 813175.3 1555148.6 1826357.2 1286507.9 1841324.7 1755472.5 1896842.3 796874.8 1401932.5 1073404.2 819768 415834.2 718557.2 640599.4 1338234.5 2002553.5 1140867.2 909014.6 1799113.2 1294702 943681.6 1008645.3 1755815.3 1077341.4 957027.4 1735783.9 1804192 1463786.7 1167966.4 996800.3 1814842.6 1170986.3 1749628.9 1263528.1 1904779.9 1519392.2 1760526.8 1245961.6 1534568 1119406.9 917086.8 1769524.6 1568252.9 1570610 1699104 2077782.4 1717518.8 1069846.8 1181861.2 1544696.5 1180980.1 1786851.7 1663614 2012301.5 1142219.9 1975075.7 1456533 1579535 1821612.9 1439169.3 1247791.2 1389141.7 1707726.7 2130612.4 194525.7 1780729.5 1737983.7 1691344.1 1609339.1 1683902.8 1338974.8 1582645.5 1114254.7 1042746.9 1280225.4 1056469.3 1126542.6 973414.8 1276318.2 1412190.8 1617056.3 1442041.7 1204948.2 1239000.3 1496983.5 1156205.1 842094.1 1248931.4 1445444.5 1125869.2 1376752.8 1690741.5 1578947.8 1367310.5 1461218.9 1643700.6 1668499.2 912242.1 1708783.5 1924925.3 1123001.2 1068697.6 1144500.9 1663342.7 1488243.1 1816426.3 1810130.6 2043316.4 1724112.8 1003907.8 343.1541_107 C05229;C18164 Phaseollidin hydrate;Deoxymiroestrol M+H;M+H Multiple InChIKey=FRXPSBUCIWPZMH-UHFFFAOYSA-N;NA 343.1541 107 3;3 343.1541_242.7 2927869.5 2002908.8 3429232 1921271.8 3203621.6 2937727.3 2386922 2172675 2137062.6 2835124.8 3445777.3 2722680.6 2062934.1 2139994.5 3180397.5 4412228.2 4614770.4 4165541.7 2382609.1 3770743.2 2930916.5 2097663 4976960.8 2913848.1 2088321.8 2582515.2 1311182.5 3168055.3 2071192 3095681.5 3449488.1 3874004.2 3209291.8 3239046.2 2312393.4 3332155.1 3987438.8 3103374.4 4040745.5 2015630.6 1706504.8 2566997.7 2793236.1 2607972.7 2022311 2637315.1 2624738.7 3372237.7 2381624.8 3477096.8 2053097.6 3253381 3537108.4 4327093 1625821.9 3554172.1 3389390.9 1693807.8 2938550 2601713.8 3356118.6 1396540.3 3254739.1 2566781.2 2545412.1 3269995.9 1630146.1 2129191.8 3517145.6 3349042.7 2776803.6 2154222.4 1386687.3 3410555.8 1962113.4 3761667.7 3567414.6 2472128.5 3007985.9 2940460.6 3234236.9 2646821.4 3268481.4 3209211.3 4024371.4 2060321 1504545.3 2641636.9 2759961.6 1845250.1 2694642.5 3510708.3 3026194.6 2339029.6 3012991.7 1622677.3 2845543.3 2235769.8 4209665 3198261.5 1165445.9 4754907.3 1504585.6 2379950.9 2338305.6 2068728.5 2049440.7 2210790.1 3024475 2836454.2 2863560.3 2271665.5 2878066 2748145.5 2551713.3 3259725.7 2335097 3021935.6 2915720.2 3265418.3 2871142 2603777.4 3661854.7 1186084.1 3397403.2 3494903.9 1494246.8 3395143.4 4508125 2784574.6 2757333.4 2208889.5 3429966 3185248.6 2020299.9 2924548.8 3290203.6 3337455.5 3177641.6 2166676.6 2468706.3 3104393.1 4627401.5 3313569.9 3227703.1 3184940 2385875 3896760.1 2930565.6 3568101.9 2495678.3 1054667.9 3368519.6 2976125.8 3485368.4 2998420.8 3765400.6 2764459.9 2915004.1 2674101.7 2436886.3 3264067.9 1101095.4 2100513 3824373.2 3434219.2 3554334.4 4050195.7 984317.1 3280519.3 3006089.5 3736211.4 2800163.5 2185140.1 2487627.4 1999886.4 2266038.6 3032639 2927913.2 2330136.3 2330636.8 2297735.1 2779253.7 2430868.6 4077776.6 2004008.2 3606292.7 2357918.7 3241937.9 2063670.8 1135082.3 3272305.6 2511462.6 4068925.9 2206389.9 3634050.1 3457654.4 3243192.4 2382165.1 2474395.6 3401541.5 4610483.6 2958296.2 2861567.9 3081804.2 3510301.9 1837040.5 2876615.4 2124981.9 1891840.4 2066864.5 2125982.6 2584000 3054264.7 2965370.3 3880650.7 3236123.9 3225236.4 1936251.9 2900010.2 2435361.6 3258759 2628009.5 2605917.3 2666102 3267043.4 3289767.7 2254216.5 3498466.1 4678569.9 2693167.7 2159279.4 1896683.3 1366309.3 4065551.7 1898204.1 3716438.5 3116265.7 2676468.2 1672312.6 1274054 4534191.9 3114889.4 3037277.3 2524357.5 2566417.8 2235978.1 343.1541_242.7 C05229;C18164 Phaseollidin hydrate;Deoxymiroestrol M+H;M+H Multiple InChIKey=FRXPSBUCIWPZMH-UHFFFAOYSA-N;NA 343.1541 242.7 3;3 343.1709_80.2 4792452 2263187.8 4104123 3257129.6 4294068.2 7082311.3 6368540.3 5178354.2 5671742.7 1703526.3 5970021.3 5044975.7 4242833.5 5095789.1 4363956.5 4736949.2 7070309.2 4353472.5 6270659.6 5157415.9 4237872.9 6620943.3 5592666.8 8264323.4 4919108.2 4427027.2 5935979.4 1050924.6 6479597.3 7087596.7 7726453.7 6547992.1 5520332.8 4480421.9 7466034.2 5816317.4 7860613 5240971.5 7028018.9 3501175.1 4388497.1 4676225.8 4295442.1 6177630.6 4907121 7819008.8 6161856 7421504.6 3571371.4 2732196.7 2472880.6 3247259.3 2886393.3 2681850.1 5291945.6 5038068.7 7484566.3 7852174.5 4434602.4 5960235.3 5196968 9083151.7 6453851.7 6283851.1 5963617.4 7816948.4 6937923.8 7098891.1 4444802.9 7663398 5715514.8 5028347.8 4831790.1 5609647 3222596.2 3246834.3 6063715.7 6374429.6 6405653.8 4947366.1 5094226.4 6308012.3 8576714 5665087 6094031.9 7741625 4408741 5342614.6 4790690.6 4411569.7 5517163.1 3526480.5 1600161.5 5804868 5195336.5 6082930.3 4467387.6 2876589.3 2774354.9 2736701.8 2631796.3 3604904.1 3505990.9 7753909.2 7719741.8 7139063.5 7094272.1 5036494.2 7571609.9 8980946.6 5721023.7 6524369.4 6507463.7 5370963.3 6541255.4 4954959.8 5726555.9 5602072.3 4305797.8 4728867 4664908 8130219.5 5707003.4 3211713.8 5711699 2720597.6 4752880.9 6219992.5 4245558.8 6847366 4615570.4 3221008.4 5637365.4 4771509.2 4166503.5 3626691.6 4796126 8127547.8 5359337.1 5524864 5542698.8 3749312.8 4409923.4 4345553.1 5431898.9 4919490.6 3192613.4 2976025 1376582.6 1933550.9 2885451.6 767692.4 4271623.2 2901763.9 6754636 4460504.1 5871465.5 5626147.5 3905695.3 6479946.2 5024227.6 5286803 3885920.2 4878870.9 4773939.6 6290913.9 4778918 4676982.1 6301076.1 7731649.2 5993061 6977846.1 5084524.9 3291813.2 1562859.4 5575526 6491346 6904990.5 6514135.1 7465651.1 6486514.1 3722390.4 5019621.6 5730683.8 6606062.2 5066698.4 5577052.7 4763001.5 5797290 4144853.7 5567187.9 6157616.7 4753440.7 6780205.9 4558975.5 6063607.4 3717260.7 2334082.1 2125004.6 2463821.5 3185725.4 3228028.2 5725354.6 6560691.8 6019681.7 5928373.5 6124316.8 6305147.8 6413546.5 4081058.1 4825898.6 6171855.2 4786449.6 7437527.5 6947236.5 7421824 6132200.5 4719349.5 4762335.1 5261340.2 6830318.3 5849501.5 3219981.3 3047298.2 4994778.9 6116553.8 6493949.4 6245555.5 4891647.7 5027512 4355365.6 2841808.7 4545534.5 4049720.4 11748420 4812393.1 4375862.7 5973158.5 3339690.5 4621882.2 3976249.8 5436164.1 4572743.4 2831933.3 2653837.8 2417535.8 4345177.5 343.1709_80.2 C17403 Penicillin K;Penicillin A M+H Unique NA 343.1709 80.2 3 343.2066_86.7 268904.1 0 0 0 0 0 0 3015616.8 1488776.4 0 0 1310206.3 0 3635977.7 0 383593.2 700044.5 0 0 0 2177321.5 3639252.5 318598.3 0 0 0 0 0 0 256491.9 532490.5 2263949.4 0 589558.1 1547487.4 0 0 1408572.9 768379.3 0 0 6276856.4 0 0 0 1789760.2 0 0 0 0 0 0 0 0 6157632.2 60954.7 420181.6 480233.9 0 0 5343253.2 0 1320612.6 2057862.4 0 887837.6 472430 409643.8 0 2935425.7 0 1009870 2842954.8 0 0 0 477762.3 2831586.5 683666.5 0 1716520.1 873007.3 0 2770558.4 1745262 516508.5 985651.3 2403742.8 3639830.1 0 3268465.3 0 0 640637 2496681.6 199064.2 0 0 0 0 0 0 585316.8 800475.7 721946.5 391925.4 0 5109531.6 296356.5 1214668.8 1118956.7 873252.8 0 0 0 0 0 0 2450916.9 568850 1792539.6 870208.9 4710032.7 0 609130 3236286.6 0 993704.4 0 869244.5 2279980.8 0 0 974108.5 2249935.4 2534657 680667.9 0 0 0 1272031.5 2997151.4 0 2205274.3 615846.7 512607 0 6620571.2 0 0 0 0 2028875.9 0 0 0 0 570021.6 1521474.3 1954899.3 768460.5 1014194.4 0 825861.7 0 0 0 0 892640.3 0 636731.9 1446521.6 0 0 0 1303471.1 1372185.3 1425806.8 0 4391134.3 1037359 0 0 756026 757300 4105434.6 0 0 0 0 0 971934.4 0 1989042.8 0 906205.3 874596.7 0 0 0 0 482463.1 609514.9 0 754841.4 1134885.9 2310707.4 826948.8 1026263.1 0 3901953.3 2637971.6 7422763.8 1355167.1 1364405.4 1002008.8 0 4403901.1 3327205.3 1232076.1 859431.2 1688222.2 0 473209.8 889299.5 2887077 1034954.1 0 493100.9 2341674.2 2180212.5 0 671018.3 3886155.1 0 344049.9 0 650775.7 0 693463.6 0 750219.4 0 0 0 0 396905 343.2066_86.7 C03864;C03865;C10913;C11956;C11971;C15000;C15148;C15171;C15271;C15320;C15644;C16649;C16650;C16651;C17527;C20793 Ethyl (R)-3-hydroxyhexanoate;Ethyl (S)-3-hydroxyhexanoate;Cycloxydim;Avermectin A2b aglycone;Avermectin B2a aglycone;17beta-(Benzoyloxy)-B-norandrost-4-en-3-one;9-Fluoro-16alpha-methylpregn-4-ene-31120-trione;17beta-Hydroxyestr-4-en-3-one benzoate;Nandrolone benzoate;9-Fluoro-2alpha-methylpregn-4-ene-31120-trione;9-Fluoro-2alpha-methyl-11-oxoprogesterone;21-Fluoro-11beta17-dihydroxy-6alpha-methylpregn-4-ene-320-dione;21-Fluoro-11beta17-dihydroxy-6alpha-methylprogesterone;GW 0791;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 2M+Na;2M+Na;M+NH4;M+2ACN+2H;M+2ACN+2H;M+H-2H2O;M+H-H2O;M+H-2H2O;M+H-H2O;M+H-2H2O;M+H-2H2O;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=OASKNPCLIHUTTL-UHFFFAOYSA-N;InChIKey=ZIWBCJXKYKOLJK-UHFFFAOYSA-N;InChIKey=LLPFTSMZBSRZDV-UHFFFAOYSA-N;NA;NA 343.2066 86.7 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 343.2269_26.6 0 20815609 12595975 13114924.4 0 0 0 0 0 0 49537695.2 0 0 0 0 0 0 0 22413770.4 0 0 0 0 36240749.9 0 15874993.1 14195151.1 8340199.5 0 48404067.5 0 0 27788256.6 0 0 25060122 31748637.9 0 0 0 0 0 0 0 0 0 0 0 12532249.7 14305112 25458849.3 30169910.7 13074917.2 16037582 0 0 0 0 0 0 0 23880163.7 0 0 0 0 0 0 0 0 24963487.8 0 0 0 16550469.6 17903310.7 0 0 0 0 9908490.2 0 0 0 0 0 0 0 0 0 0 19326575.2 0 0 0 0 0 15082653.6 14156380.3 37033761.7 23958133.5 15686277.9 16441282.9 0 0 4379556 0 0 0 4728073.5 0 3823402.9 0 0 44191737.1 0 31072578.2 38975440.4 0 0 0 38847920.4 0 15341632.2 0 0 0 0 22125826.7 0 0 10645254.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14379331.1 14605639.1 26283228.5 29833716.2 15734613.4 11152411.9 0 27594691.6 0 0 0 0 0 0 0 0 19829035.2 0 48172843.3 0 0 0 22419931.2 0 0 0 0 16525377.2 13631821.9 24602999.7 31162059 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15411811.9 14644294.8 33464212.2 28613222.3 13448224.4 14236620.1 0 0 0 0 0 0 0 18445707.3 0 0 0 0 0 0 0 0 0 0 0 0 16077997.9 15054840.5 0 0 48180791.2 0 0 0 0 0 0 0 0 0 0 0 32539996 0 0 0 0 10703649.5 9954319.7 30493841.5 0 343.2269_26.6 C07120;C14632;C15301;C15467 Megestrol;6alpha-Methylpregn-4-ene-31120-trione;6alpha-Methyl-11-oxoprogesterone;SKI22936;2alpha-Methylpregn-4-ene-31120-trione;2alpha-Methyl-11-oxoprogesterone;6beta17-Dihydroxy-35-cyclo-5alpha17alpha-pregn-20-ene-21-carboxylic acid gamma-lactone M+H;M+H;M+H;M+H Multiple InChIKey=JBVNBBXAMBZTMQ-CEGNMAFCSA-N;NA;NA;NA 343.2269 26.6 2;2;2;2 343.2663_26.3 6025855 2875537.2 0 0 12235006.2 17236398.2 8188578.9 6439508.9 20247448.1 38535829.1 7294860.9 10100318.3 9853309.2 7221496.6 7553502.8 8511238 10853515.9 22570481 28470469 14679986.3 19101005.8 28641984.3 11084295.3 10240686.2 3911624.5 0 0 17399208.8 33821269.8 11165853.8 9694031.8 3677483.9 23351179.2 16026038.3 12190056 12945238 20656683.8 11217427.6 3984232.2 24311472.7 4131766.7 15323960.1 21858839.1 4244771.4 33170300 11897161.1 0 5560935.5 0 0 4565914.9 3491795.9 3323071 0 24927605.6 15383945.4 10973968.3 26700305.5 5812518.1 11759126.5 8005988.5 29045979.8 12175813.7 19227166.9 15328456.5 11729080.9 7736745 15349084.1 0 15058400.9 14601283.4 40865572.3 16138535.3 19965530.3 10814098 3779801.5 12397997.7 10364787.7 10715295.8 10267946.9 15510728 10213006.6 26556237.4 7048832 18138884.2 3934818 15184561.7 7536687.4 17160526.5 18744716.4 4512439 4435788.4 3020977.1 14045075.7 6055890.8 4744122.2 31839752.1 12438320.3 618793.4 3826244.3 3137549.6 0 7861219.7 9989870.7 25873376.1 15341940.7 9267994 26739024.7 10361419.3 8236491.4 13653936.2 9982679 29048814.6 7338745.7 10879164.4 21358545.6 27699026.8 5076921.1 15894831.3 12728189.8 3945698.6 13165543.5 7772054.5 0 15876616.1 12184678.9 33171615.4 8444082.6 6040651.9 13078648.9 6948895.5 47324049.2 15417814.8 12162280.7 9958425.1 23458850.2 6612695.7 0 12745810.4 10577414.6 13065908.3 34552946.1 6804041.6 4271813.2 11211692.5 16828164.7 5950219.6 8494718.8 5660881.8 3246905.6 10835598.2 0 12625012 5229058.7 19876316.5 9067280.8 12581732.4 10689775.5 8576057.2 15557755.3 13760656.9 10837975.5 6334582.2 9374642.8 23819369.3 55824785.4 15421409.6 5980529.2 13017069.6 8048077.7 7817269.2 19238617.6 12834772.3 0 0 10587080.4 7879978.4 8938618.3 33308718.4 20515784.7 36395430.3 19308429.6 15110700.4 11577705.4 12592097.2 7002913.9 19615395.1 11572066.1 9510306.1 10686184.8 6296169.7 0 17138516.6 18958164.2 21964075.3 9399922 16198788.6 0 3674405.5 4874951 0 0 13470881.8 10223423.3 11220681 18580573.2 15727715.8 11163231 14520982.3 36132589.8 11231875.4 8814019 25336037.6 11625244.3 27361300.6 9254087.5 43237665.7 15683155.4 0 15179849.9 6442373.7 22450012.8 5622030.3 0 8021583.2 25736853.3 8158486.5 11816346.3 9482181.5 0 9743431 4799181.9 4171705.2 10040197.2 0 11498464.5 10413522.4 10309374.4 31210815.6 7763914.9 4694200.5 4027312.1 11586812.4 0 0 820954.3 12935554 343.2663_26.3 C15331;C15417 17beta-Hydroxy-6beta-methyl-5alpha-androstan-3-one propionate;45alpha-Dihydro-6beta-methyltestosterone propionate;3beta-Hydroxy-5alpha-pregnan-20-one acetate;3beta-Acetoxy-5alpha-pregnan-20-one M+H-H2O;M+H-H2O Multiple NA;NA 343.2663 26.3 4;4 343.2856_36 6903441.9 6136190.7 2531783.7 2326444.7 21031595.5 7747491.9 12072986.2 10055945.3 18160942.4 5695257.9 14047360 7811697.8 7238565.1 10196723.2 6467513.7 7238329 9991705.8 6868422.9 14318600.9 7576234.9 8384592.1 12604792.6 9023177.8 3512841 15967542.7 4399269.5 2557410 14613560.1 11243032.3 5169207.1 4059229.8 11577636.1 14566778.2 9039688.1 6102290 7334026.1 10186609.9 18509556.8 12469705.4 26241207.3 9564679.9 0 14481628.7 12440180.7 6337613.3 18780566.2 18781357.3 9937717.6 15139301.2 0 4083067.7 9906660.4 7300886.7 14940652.4 6016667.9 5962094.2 6359040.5 15930908.4 6649261.3 8557902.1 3880437.7 15921353.7 9351927.1 4178230 8557403.2 29793764.9 11315490.2 10083568 0 19744068.5 6571946.8 18384427.6 10114827.6 18379608.9 5865732.7 4141509.2 10395940 19707131.8 11147898.8 10317613.6 12882716.1 7695873.1 0 5989054.1 4126960.4 9576665.5 8361249.9 7663736.8 14305058 7470419.4 4783134.4 6720278.9 5909203.9 8342087.5 5735126.5 12353442.5 14058515 9854487.7 0 15711713 11884399.5 3453291.4 0 5816186.1 0 0 18239431.1 11933969.9 12954110.1 20681080.6 16522065.4 11093070.7 7697742.8 7230874.6 9634610.8 11698733.3 10452709.7 0 5645784.8 10144067.1 9721383.5 12964446.2 10561521.7 3333849.9 4644694.3 14220330.9 0 6214887 6471750.5 8891958.6 9441320.2 28175814.5 14960038.9 4523981.9 12042299.4 24402779.1 8590248.4 1407943 12185378.9 10996720.3 10189885.5 20177421.8 5614659.5 10765974.4 10821348.3 11507687.9 5335695.4 8730529.8 5857071.7 8270396.8 4427038.7 7529448.4 10258012.1 7938490 4553713.4 12301018.2 5101384.8 7605572.2 6993457.4 18410806 4763040.5 4949395.7 16302386.1 8194649.7 0 0 9484606.7 18129578.7 20859970.1 5062041 11493261.9 6009411 9759399.9 4800195.2 4661040.5 6536623.4 3736430 17216819.8 0 21157482 15519680.5 18436610.9 10603322.9 13576566 16606281.2 9945617.5 21933483.4 15658526.2 13250499.7 10115033.2 5118887.4 6059124.7 14428588.9 7570387.5 0 12096196.1 11468324.4 0 2154996.7 7892396.1 8677851.4 6227752.9 12783481.8 11299513 8194345.7 14292913.8 7250975.8 18246840.6 16423472.3 13685426.5 8830644.1 13433578 8283272.5 9483189.3 5333067.9 11123993.8 16707318.1 10712161.2 11959257.4 18896599.4 22410310.5 15333992.8 1983454.7 361956.2 8683025.3 6910343.4 12849843.6 13374849.1 8926425.5 15357048 26667475.8 10832643.9 4307252.5 10524397.4 461140.3 7354931.9 8459927.9 15937971.6 5032657.5 10554541.1 9161247.3 13668695.9 5663744.5 6799202.3 2606754.3 6250335.2 5611508 343.2856_36 - - - - - 343.2856 36 4 343.2956_28.8 0 10714891.1 6380935.9 10142760.3 0 14727692.3 0 5422366.4 7925848.9 0 3431229.9 6179513.5 0 12306576.1 0 3867694.7 8553194.9 2975834.4 7615693.6 7772660.8 5725256.9 0 3084987.6 1238269.7 0 5816899.4 5552180.1 0 0 1506625.4 0 11975683.3 0 4338006.5 0 5068319.5 4908060.6 0 4118866.4 0 12495241.4 0 8319688.5 0 0 1797425 0 5096535.8 0 10973856.2 5588274.6 7047464 1838751.2 0 3412247.3 4106805.8 3935297.5 0 5039118.8 0 6849830.5 4449916.8 5019670.9 38954600.2 5047048 0 5749125.6 6453875.1 11869499.6 6651568.3 7880132.5 5322841 6625538.3 4117588.8 4993200.3 0 6444628.9 6840956.5 3542012.2 5245848.7 6082675.6 5145304.3 0 4393910.1 3389491 4072701.1 3916034.1 0 0 4059867.1 0 3369796.6 4916416.1 0 2400121.8 0 0 5980548.4 8585561.6 2936541.9 403413.2 947268.5 6539503 0 0 0 0 1697506.2 0 0 0 1770913.4 1080600.4 2918010.6 3505141.2 9341780.3 1981972.4 6531824.8 20587094.2 7798650.6 0 2177752.4 1693826.5 6541637.5 15364820.1 6349338.2 0 4142886.4 0 5826454.1 3567957.3 0 5585324.9 0 9124919.1 0 7843407.6 0 10891025.9 0 7064973.1 0 6154437.3 10795564.2 0 4097927.8 7584171.6 6167124.7 15362715 7869677.8 14459627 5640921 2962429.9 0 1946153.9 3527293.6 0 5962231.7 4771194.7 0 0 318921 4508610.7 4563741.6 8906008.9 0 0 0 0 0 5667164 0 6576563.3 0 0 0 4082201.8 0 0 0 3282727 7889354.2 9166759 13835909.5 72733.4 0 0 0 1382964.5 14630156.7 0 0 0 4586407.4 0 5641022.8 1361405.2 10043192.9 4221124.6 0 7627140.3 0 2874341.6 0 5979014.1 4963849 2750820.8 8589365 0 8298059.8 3433001.5 7321750 0 0 0 17404481.8 10682011.7 2899096.5 0 0 0 0 3340099.4 5586511.7 0 0 0 1380517.6 0 0 0 0 0 5065042.7 16274261 0 1827903.5 0 0 2253238.7 5830999.7 16062647.6 0 2191438.4 1029358.8 0 0 343.2956_28.8 C20338 2-Octyl dodecanol;Octyldodecanol M+2Na-H Unique NA 343.2956 28.8 4 343.3119_26 20170719.6 21684315.9 20071972.9 21926494.1 35340494.1 38178517.7 27775982.9 40463884.8 48989735.8 65313979.8 34978004.6 46714505 48010372.9 33562602.4 39497486.1 56325185 44417520.7 53145211 60318144.8 69163819.7 84925582.5 60910144.4 36877078.8 53505320 63175439 31449615.7 29839851.3 65265555.3 59547160.1 38984241.9 67659652.8 42316167 51315721.4 73646399.6 37464253.5 50235617.9 70036930.6 64945694.5 40621803 52801176.3 35393457.8 50091614.6 61588949.9 55041296.7 55937513.1 41639294.4 61328942.5 31897337.5 36499697.5 39605914.4 32521679.7 26838278 30702779.1 27194191.4 51811869.2 38424621.2 62490392.7 71829997.3 26984616.5 52726174.8 42525827.5 58834186 41101012.1 48622739.4 46243627 70483020.2 27979397.4 48011712.1 54075605.9 78210969.5 58131231.8 63137272.3 43292464.4 65244166.1 30180698.3 33546074.7 35556743.8 48288307.9 61055667.3 73644223.8 43555172.9 43106654.6 49877754.2 42455651.5 40586495.7 24638923 46812266 38512748.2 62339680.4 56602296.7 37564150.7 58355233.1 52282353.1 50979187.1 54524269.7 55573466.3 73296163.2 23650065.4 21013127.8 24200353.8 16570543.5 17216131.5 19928241.7 44191025.4 76433992.4 61991761.1 50764082.2 49341903.7 64417888.5 62722145.6 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58325892.5 46182210 34559187.4 53885842.2 50092469.7 45345092.5 39271046.3 68495400.7 50342705.8 52436473.9 43994499.4 41502639.9 55418844.1 50134828.2 59561245.3 56820488.7 60382670.9 51845691.9 65204040.5 45073809.5 15103278.1 16332811.6 45679627 45092249.4 45148447.8 43776355 65219246.6 51080055.9 75812701.7 58016940.1 44821379.5 51741326.2 9918881.1 52523190.6 40291544.8 47806759.4 51868327.6 56212121.2 43013575.5 60518514.9 53057594.1 17231512.7 16701857.1 28954830.1 52296538.1 343.3119_26 C19427 Glycidyl stearate M_[+3] Unique NA 343.3119 26 2 343.787_38.1 4311869.6 12490936.8 4856715.6 10565933.1 2057663.9 4703841.4 8238383.7 9155509.7 2798780.5 8106341.6 14159813.1 11058299 5929494.6 9920543.5 7493916.8 6075702.3 2926896.3 1816881.2 5217525.8 10099770.4 4678938.2 0 0 4019493.9 6263457.4 3395143.2 1613756.1 18470961.1 5934336.4 0 4512016.4 0 5314134.5 4259358.7 0 0 9952610.5 1721940.5 10271508.1 5706213 0 8858286.5 0 0 0 0 3878823.7 0 6639405 3775002.8 0 11440408.2 2385450.9 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915477.6 2607449.2 908550.8 1114532 0 0 0 0 618788.4 815342.3 629166.6 371027.8 608605.2 694568.9 4333025.4 0 724103.2 1437373.6 497157.7 2394933.8 0 1431723.8 989894.3 1129225.6 0 2240855.8 1136069.6 671687.1 1302029.7 1982448.4 2318417.9 1854872.8 935832.9 418068.9 240932.2 1638873.9 1743527.5 2666804.1 2818535.2 0 999500.9 885628.8 21342.7 1471012.2 390030.5 0 764016.1 5618748.2 746620 598194.4 1820511.7 364959 136050.1 0 0 3063942.4 429520 1215193.7 1691988.8 744324.1 5156200.7 459732.9 410000.8 0 0 342897.7 0 0 0 1413004 645080.9 822498.7 1164060.3 1047951.5 0 1170519.8 0 0 547245.7 572756.9 0 0 850514.5 5169927.7 798761.1 548583.2 0 0 783231.5 720125.9 1676585.3 0 993460.6 589768.6 0 0 0 0 0 0 0 0 0 0 2208101.2 845130.8 0 478475.5 0 0 0 0 0 0 0 0 0 0 0 0 0 4692987.3 0 0 989432 0 0 0 0 0 0 647254.5 0 857337.9 759629.3 0 821940.1 0 0 863150.8 0 323267.4 676546.3 0 0 359088 0 0 0 0 0 457324.5 0 0 0 0 318062.6 0 5619578.1 467770.7 0 1738458.4 473045 2583829.1 858687 1717294.4 0 507199.7 0 0 3764048.5 1527278.3 706545.3 0 0 0 0 0 477145.7 0 0 0 886569.4 0 0 0 887075.5 585405.7 0 529938.7 562754.9 375530.1 888971.1 0 0 0 0 2578701.2 0 0 2450186.9 343.9869_37.3 - - - - - 343.9869 37.3 4 343.9923_204.4 5434846.7 997496.8 1408407.7 1346736.3 3034041.4 1391616 1336975.2 857007.3 830233.3 925858.2 1413442.9 2129169.1 1139418.1 1868610 1458308.3 1393866.9 1496436.8 1390186.8 1498153.4 0 1648465.6 1888361.2 2514979.7 1868569.9 1685816.5 1087695.6 676110.3 2340782.7 1593400.7 2785386.5 1622876.4 1486642.9 1606643 1406132.7 745323.5 1669901.8 1402546.5 1492751.9 654043.3 1122270.3 2829253.8 1340505.9 0 3553560.8 2824743.4 3792890.5 3159829.6 231516.3 1218927.9 824989.9 3627981.3 930981.3 0 0 1443281.2 1281025.2 1837751.6 2114929.5 2424350.3 1481017.6 1518932.3 3220655.9 3001319.9 575432.7 1072004.4 2592600.2 2641296.1 1756549.8 3826815.6 1896942.5 1750970.2 784595.5 1753518.5 1243366.4 0 524358.7 1629411.1 1049660.3 1730188.6 1850088.5 4151014.5 2997121.1 3044302.5 3044578.4 2511986.3 2259220.6 1371802.2 13217.4 2964134.5 699736.9 2021271.9 4223957.1 636793.8 2815773 3151771.3 2607887.8 965498.1 793684.1 853184 901287.9 864772.3 0 501846.9 1326042.3 2048422.2 2278946.1 2717017.7 2420979.2 2960154.5 2075704.6 2288382.1 1976167.7 1268611.7 1137738.6 4351995.6 975355.6 2215040.1 829700.9 787533.5 1289769.8 1852687.1 2773936.6 1173811.4 711298.3 1792421.1 1806686.3 1765383.2 1132733 1978784.1 1314927 2481530.1 3244503.2 1611459.2 1594102 2786836.7 976869.7 828852.4 1367300.3 0 4996030.6 783667.8 821950.4 1638627.1 0 1198214.1 420867.1 0 0 726071.3 1994602.6 1217412.1 445997.1 0 1710015.2 1165345.7 0 1020997.2 1711104.1 804253.1 2490805.2 2268847.6 1247565.1 2691479.4 912766.7 1193177.9 1841830.4 2439147.5 3076292.7 1757146.9 1516899.7 2529035.5 1535166.4 1195918.9 405339.8 342701 2768384.5 5168403.8 1521276.3 1369998.7 2191101.9 3689604.4 2346236.5 2028461.2 813669.8 2343486 2716433 1617077.9 1646083.5 4149520.1 1754679.9 581853.2 2646347.5 2168367.8 1710938.1 1208045.5 2741123.9 653697.6 328004 812969.8 1225878.3 908303.5 1110506.8 2181370.8 1786995.5 2305161.1 2246369.3 3015009.7 2073112 2317185.8 5542675.6 2956406.3 2581250.2 1012784.2 2260710.2 2265500.9 2861396.5 1672681.3 602164.5 2709844 1660022.8 3216110.2 2061715.1 892433 871144.3 2777357.2 1178593.3 4557740.5 1464648.6 1569910.8 882987.8 1254150.5 1279463 740973.9 1193305.6 0 2290602.8 1394586.9 1531461.1 2862228.1 1784680.4 643224.8 995634.2 630168.9 1006779.2 981368.6 1354248.1 2972554.7 343.9923_204.4 C14431;C18701;C19024 Methidathion;Azaconazole;Chlorfenson M+ACN+H;M+2Na-H;M+ACN+H Multiple NA;NA;NA 343.9923 204.4 4;4;4 344.0142_153.7 0 67163945.9 31292553.6 33758154.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6024430.4 0 40508257.7 36869332 250879.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19755203.2 30319438.9 60426197.5 40146654.4 51796015 7805281.8 1209543.9 725142 452045.1 173368 115142.5 0 28282.3 0 0 22828.2 0 0 0 0 0 0 0 0 0 67358934.5 45850688.3 10208450.2 544581.5 130430.1 295627.8 0 0 337029.7 72050.5 0 0 0 0 0 0 0 0 0 0 0 0 330299.6 36884176.2 22356352.4 30402825.3 24118810 12393195 16579487.4 6751258.3 1793542.8 1501787.3 1341935.6 1284719.8 0 1354386.3 1087977.6 0 0 0 1053504 0 1319107.7 0 0 0 0 0 0 29675043.5 3881163.6 1089267.7 1103390.1 1048622.8 0 1105247.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84941526.2 51679562.7 37879337.4 26161579.9 19125514.5 8095007.2 1536157.1 1026046.5 731079 698899.7 624843.7 0 611476.5 0 603737.3 607962 0 0 0 749716 0 0 0 0 0 0 0 59730715.4 9932492.8 1569827.3 1162325.1 661384.5 0 0 706859.1 0 0 0 697245.9 0 0 0 0 0 0 0 0 0 0 0 79631211.9 25856195 29746323.2 28916679.5 20773973 23679757.9 6890195 1006385.5 865183.3 338928.9 310761.7 0 651395.3 0 0 0 166877.2 0 0 247537.8 0 448968.8 555028.8 0 0 178311.3 75542645.4 32984127.4 3853798.5 1403367.3 358985.9 223780.6 165967.2 218942.4 164478.8 285906.8 0 0 0 0 0 0 0 0 0 0 0 34326652.2 40473880.1 37184719.5 2326151.5 344.0142_153.7 C02740 Photinus luciferin;(S)-45-Dihydro-2-(6-hydroxy-13-benzothiazol-2-yl)thiazole-4-carboxylic acid;(S)-45-Dihydro-2-(6-hydroxy-2-benzothiazolyl)-4-thiazolecarboxylic acid;Firefly luciferin M+ACN+Na Unique InChIKey=FZWLAAWBMGSTSO-UHFFFAOYSA-N 344.0142 153.7 4 344.0347_229.1 832372.8 629750.7 809579.4 1067576.5 665900 651480.1 679339 307475.2 1073378.4 521867.6 749434.9 273122.8 978309.4 667328.5 1160694 820302.2 774537 1240006.3 176416.8 729380.5 837302.8 1031960 917546.4 312748.2 1166128.6 878277.1 692806.8 591252.7 969599.2 1045816.5 569201.4 901975.6 961014.1 626410.7 912095.3 476233.8 1156154 598946.9 1191341.2 451043.3 550935.5 836115.9 538068.7 639379.3 436407.4 874043.1 786027.1 861834.1 802095.8 779119.6 573548.9 689978.5 484936.2 675719.7 658765.7 709801 990166.8 821573.6 874362.6 1422565.3 828052.9 456068.7 637648.2 857182.6 441207 541958.5 462855.2 922061.1 526098 1288555.3 1414500.3 678995.9 550008.3 681710.2 928807.9 1164064.5 747454.3 629315.6 648837.4 752026.1 608189.9 704446.5 507629 845042.2 861584 449223.7 449494.8 837910.5 1040797.5 778673.9 1093223.9 444301.1 905837.9 862693.1 532492.4 790762.8 272991.8 695461.5 995268.3 899362.6 1241540.8 1110405.6 706832.8 768647.8 675176.1 437555.1 575767.4 1021269.9 947754.4 577024.5 746701.5 563972.6 433295.8 452288 435946.3 1024240.4 765890.9 900755.8 1090626.7 1062950.2 808303.9 611192.2 936851.9 523464.4 675511 616272.4 544115.9 847293.9 903639.3 852884.1 252878.2 661866.4 606327.4 860503.4 725163.4 453808.9 503393.2 1139056.1 589524.2 391735.8 586392.5 537517.6 714628.1 1203445.8 622309.8 654124.5 741399.2 1093451.3 1080988.8 811818.1 815718.9 441825.8 1130831.4 417572.3 515535.6 702775.4 835302 1155208.6 630656.5 791580.3 491469.7 495681.9 567177.3 237651.1 514189.4 786777.4 771622 747945.8 648803.3 1223637.7 689854.7 806413.4 671792.7 1275909.1 1136862.1 836237.2 944144.7 1105555.4 509344.4 618666.6 649180.6 600881.4 1379470.8 694674.4 824709.8 457973.3 1024022.9 746060.9 377735.1 830217 565339.3 589204.3 925321.9 921829.2 920229.1 640922.6 1072947.3 1029215 530827.8 517096.5 1533467.2 686537.4 347953.9 745824.2 1105142.9 1008307.7 729415.3 628708.4 708276.1 954427.1 612510.7 921561.2 339615.4 1043249.5 487208.1 479121.8 850438.4 800361 726131.1 570966.2 672500.4 537666.9 666011.8 848979 978912.3 774295.2 426194.3 1261158.5 342486.8 752698.7 797114 770235.9 859260.8 1082831.6 580456.7 613677 1027839.2 1162905.5 1004397.7 375375.3 556384.2 919462.7 913935.6 575850.3 748442.8 822519.1 722656.5 344.0347_229.1 C06823;C12691;C18982 Amiodarone;Cefacetrile sodium;Cephacetrile sodium;Endothion M+ACN+2H;M+H-H2O;M+ACN+Na Multiple InChIKey=IYIKLHRQXLHMJQ-UHFFFAOYSA-N;NA;NA 344.0347 229.1 4;4;4 344.093_70.8 7796381.9 5064963.2 5016904.7 4920340.2 6972661.6 0 4371086.7 2719585.1 1677116.1 1510963 5696241.9 2636764.9 2728719.4 2183584.3 3447209.6 1988196.1 2322238 2966972.9 2885829.5 2276068.2 1489100.4 2491775.1 2876746.5 5422743.5 2206039.2 3897736.8 4018431.4 5762807.3 3058361.1 6190955.3 2819178 3333453.5 2655451.6 2108494.2 2190944.2 4150140.4 4167579.9 1812228.7 2576917.8 2219707.2 2262636.1 1506088.9 1711965.4 2820322.4 2950957 4595310.9 3375405.7 2724406.6 3189318.3 2875032.1 11238028.7 8153147.3 6473202.7 7188001.7 2873852.7 2584593.2 2107680.8 1200041.9 4139803.8 5192513.9 3957077.7 9805818.2 4157531.2 4350237.2 5699650.6 3910600.7 2321289.4 3275839.9 3885033.5 4744379.2 5821303.2 1595292.4 1286994.2 1658019 3802589.5 6613195.2 2569683.8 3974545.2 4231105.3 3439999 6010510.3 5558186.1 6510283.3 2856852.9 3281165.3 1741821 2198804.2 4312106.2 2285125.3 1980234.2 3140735.6 3214337.6 2084369.8 2244226.3 1889725.4 2441226.1 1958254.9 3552144.2 3581144.9 6135709.4 6809329.4 3986198.4 3864589.7 2638996.3 3293361.2 3904803 3910643.3 2544083.5 3026779.5 4924513.7 3956578.3 4496172.1 2908982.1 2985451.6 7633765.6 2411406 2826184.1 4074664.7 2439642.8 1871855.7 2182437.2 5257919.5 2346402.4 3692618.5 2263583.7 2610484 3035682.1 2546830.3 4088466.8 2962294 2144951.8 3644487.4 2158103.7 2704470.8 1722456.1 3810078.2 3107746.5 0 2068607.5 3728803.2 2892946.8 2391468.4 3459814.6 2147726.4 2625083.9 5110359.9 7875603.2 8443972.1 11490887.9 6708751.8 9258418.5 568758.8 2292841.4 2129009.2 2664291.4 1462489.8 2026650.8 2823547.2 2157575.3 2189790.3 2359552.3 2344117.2 3429817.1 1798986.2 2585813.9 2558617.3 2498856.5 2090397.1 3524313.7 3895109 2964979.7 2060648.9 3078072.9 7052368.3 1071364.5 3763803.5 7061173.7 4674982.9 2712202.2 3806710.3 5402937.6 1543220.7 1952893.4 2331517.3 5082773.1 3083259.7 3459977.8 2547490.8 6248792.2 2242097 1982928.7 5047136.3 2801298 4452580.4 2553242.9 3259177.5 6584448.2 5211275.2 6415205.2 8101314 4535446.2 4633414.5 3439448.3 3804894.1 4604636.7 4246634.1 4217940.1 4741890.9 3691553.5 6572403.9 3328932.8 2835038.9 3555032.2 3147580.4 5447393.4 5965086.8 2901710.6 4428966 1493032.8 2543172.6 2455770.6 3829895.1 7084035.8 6614766.9 5212724.9 3302564.3 6160214.1 6258399.9 2269196.2 3687720.7 2638654.5 2098145.2 1001131.6 1138862.9 0 2113926.7 867445.2 4117516.1 3211906.8 1204044.7 836704.3 787461.8 1172137.6 2599061.4 2170841.5 3803692.2 1744868.1 344.093_70.8 C04628 Coenzyme B;N-(7-Mercaptoheptanoyl)threonine 3-O-phosphate;N-(7-Mercaptoheptanoyl)threonine O3-phosphate;HTP M+H Unique NA 344.093 70.8 2 344.1549_80.6 1598326.3 1831483.3 0 0 2000101.3 5895464.1 0 1923528.8 3277252.3 0 0 0 1735675.6 0 1802673.7 1258264.2 1864744.3 2199509.2 3251542.5 1997477.9 2277685.5 6560713.4 1778666.4 1466205.2 6891680.1 0 0 3769474.5 3321331.1 0 0 1727244 2236915.4 0 0 1761120.1 0 2635492.6 0 2095825.1 0 1992021.7 1632886.4 1462503.6 1965585 3568702.2 0 0 1448265.9 0 0 0 2785486.6 2894793.2 1745563.4 2654041.2 2358940.4 0 0 6350285 2351430.4 3738815.7 3858958.1 1530450.9 4161402.3 4561061.1 3360437.3 3811330.9 5448261.5 0 1324612.1 3752717 0 0 0 1251050.4 2467690.4 2744292 3830603.2 0 2062523.4 5044250.6 3314770.6 0 3350611.5 1037793.9 4565830.1 3243763.3 2358731.9 691353 3547603.9 955142.9 2001410 1803850.7 1009075.8 0 6115366.8 0 0 557993.4 1447666.3 0 0 4054822.3 0 2021722 0 0 959739.6 0 4038060.2 0 1792574.4 1911267.8 2979593.5 0 3020720.9 497629.5 0 1296425.6 1546916 5213414.6 868079.6 0 3838047.2 2652213.5 5880462 2112923.1 1610617.1 0 2788953.9 1183798.8 0 4282763.8 3540981 2772935.8 844744.2 3546482.2 0 0 3734028.8 2151909.2 2286757.6 735687.5 0 2264921.4 5388548.6 1896114.1 2109511.8 1407477.3 0 0 824913 0 1702869 0 2972214.5 0 0 668931 911770.3 3241459.7 3981178.9 0 834911 4710172.1 3883803.1 0 2543157.5 1839461 0 0 2320536.5 0 0 1749313.9 628703.7 3537550.6 3127504.1 3882811.5 5113843.6 5637205.2 2001867.1 3462801.8 0 0 0 2007658.3 0 1479614.5 3239791.3 5131831.9 1775027.4 356310.1 3794917.7 3937175.1 3313941.6 0 0 0 162668.6 0 3524457.3 0 3636722.3 2525047.4 3592822 3582716 2239002.4 1670350.2 1474896.1 2700150.4 3997411.5 5041269.6 0 4259391.2 3614860.2 2512442.4 3836157.7 6648955.8 3503916.4 3111276.1 2214009.2 0 3341549.5 947659.6 4591874.9 0 0 1963848.7 1429597.4 2135406.4 0 0 0 3830414.4 2928274.2 0 1240434.2 3476463.7 1039453.3 3954597.2 588710.3 0 0 0 3097384.7 344.1549_80.6 C04332;C08244;C08246;C08247;C11179;C18425;C19512;C19635;C19758;C20354 67-Dimethyl-8-(D-ribityl)lumazine;2-O-alpha-L-Rhamnopyranosyl-D-glucopyranose;Neohesperidose;Robinobiose;Rutinose;Pyronine Y;Pyronine;Cumyluron;Prednimustine;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 M+NH4;M+NH4;M+NH4;M+NH4;M+ACN+H;M+ACN+H;M+ACN+2H;M+NH4;M+NH4;M+NH4 Multiple InChIKey=SXDXRJZUAJBNFL-UHFFFAOYSA-N;InChIKey=VSRVRBXGIRFARR-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA;NA;NA 344.1549 80.6 4;4;4;4;4;4;4;4;4;4 344.1731_80.6 910916.9 0 0 0 0 0 0 688393.5 998505.4 0 6430550.5 0 0 0 460900 645656.1 615455.7 715366 0 883602.3 0 504623.1 0 753226.3 0 0 908690.7 0 0 843336.8 0 544074.2 1061437.8 649404.8 0 498930.8 1301070.2 630942.1 1707873.1 0 0 0 312686.9 919981.2 3254516.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1021268.4 0 577202.2 0 761301.3 0 2578373.9 1052728 0 0 0 1677486.7 0 0 0 0 0 0 5105060.1 0 0 485303.9 0 0 0 530851.2 881055.5 88104.9 560509.9 3390648.7 0 117809.6 1569716.1 0 597048.2 2255302.3 0 0 0 0 0 0 0 0 0 2152459.5 0 0 0 1945551.2 0 0 0 4180127.5 0 0 0 129566 261223.5 0 863902.7 0 872193 465894.6 0 0 0 0 386215.6 0 0 627112.9 0 0 0 0 2645476.1 704369.8 0 0 713733.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 533533.6 0 0 0 0 0 0 0 464688.3 0 0 0 0 628798.1 0 0 1585667.5 0 0 0 0 0 0 0 1497981.9 0 0 425261.3 0 0 0 0 0 0 245057.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 956929.7 1037284.4 0 0 0 0 0 0 0 0 0 0 0 2202774.7 0 683271.7 0 0 0 0 0 915819.1 0 1413666.2 0 324254.7 0 0 0 0 404748.6 0 0 0 273160.1 0 0 420880.9 0 0 0 0 344.1731_80.6 C13235;C15451;C17729;C18864;C20165 Procaterol hydrochloride;Lontermin;Hinokitiol glucoside;beta-Thujaplicin 2-O-beta-D-glucoside;Nicofetamide;N-(12-Diphenylethyl)nicotinamide;Imazapyr;DSLET;2-Ser-thr-leu-enkephalin;Enkephalin Ser(2) Leu(5) Thr(6)-;D-Ser2Leu5Enkephalin-Thr6 M+NH4;M+NH4;M+ACN+H;M+2ACN+H;M+2H Multiple InChIKey=METKIMKYRPQLGS-UHFFFAOYSA-N;NA;NA;NA;NA 344.1731 80.6 4;4;4;4;4 344.204_83.4 2191766.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3017442.7 0 916851.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1845273.7 0 0 0 0 0 0 0 0 0 0 0 0 0 1463631.9 0 0 0 1689953.4 2772770.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2134847.6 2060638.4 671841.1 0 1729018.4 0 0 1270533 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1914322.5 0 0 0 0 681311.2 0 0 0 1593941.7 2049969.7 0 0 0 0 1868810.5 0 2024446.8 0 0 0 0 0 0 0 3767705.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 464248.3 0 0 0 0 1104447 0 0 0 2516706.2 0 0 3041641.4 1205234.6 2234080.1 0 1588331.4 0 0 0 0 0 0 0 0 0 1015408.9 0 2581081.5 0 0 0 0 0 0 1469012.1 0 0 0 1341003.8 0 0 0 0 0 0 0 0 0 0 0 3216128.2 0 0 0 1471752.5 0 0 2248425.5 0 0 4126294.1 0 0 1608108.6 0 0 0 0 0 3000389.3 0 1285820 0 1332173 0 0 1389044.1 0 0 0 0 0 2066880.8 0 0 0 0 0 0 0 344.204_83.4 C16548 NN-Didesmethyltamoxifen M+H Unique InChIKey=MCJKBWHDNUSJLW-VHXPQNKSSA-N 344.204 83.4 3 344.2275_28.1 8640530 95994407.1 24937070.7 22869030.3 5714578.2 3815240.9 5997153.7 1473828.4 1538773.9 0 15371457.6 2760159.5 1614552.3 3920336.6 1711278.6 1579077.8 1408753.1 4358491.9 7081311.1 2724075.6 3353256.9 2425780.5 5313938.3 10417300.9 4083612.8 24107732.7 20175086.6 3270688.3 1970718.5 15225192 3983549.8 1688797.9 8187593.5 4614698.5 0 10981083.7 10042028.1 7386613.4 6935950 8256381.4 4446896 6982159.3 1727237.8 2291628.2 1051024 6990762.1 2094031.4 2537068.9 19711851.3 22606960.7 113176567.4 89338294.2 22622773.4 20537098.5 0 5853139.4 1430990.6 15621799.8 4581326.7 0 4358153.6 4416236.3 4357434.5 0 2213429 258004.5 0 1850959.5 8601089.1 13594614.6 3355216.7 8683844.6 2013473.3 0 20853501.3 22035575.7 3220001.2 3231283.8 9178091.1 0 5970369 5728782.8 1122823.4 0 1124064 351428.1 0 121929.4 228704.1 5242555.8 2991851 1723719.8 6955561.5 1796589.7 0 8075764.6 2396606.2 19855882.1 15374821.7 100834210.6 84312768.8 17814042.2 13969531.8 1158027.3 0 0 0 0 0 0 2407038.4 6096491.1 1814336.6 3709067.3 10764700.2 0 10680192.6 10231341.7 0 1751326.1 12306277.7 7986309.2 1079908.9 15855858.1 4026441.9 2512854.3 1025836.4 1539203.5 6275283.6 0 3566247.9 4486270.4 0 4195609.2 2241293 5252272.9 3460451.4 1110409.6 0 1642791.2 0 0 20056160 2794039.6 3519855.2 6214334.4 16613552.7 16983406.7 102794825.1 69586375.1 28537923.3 12279786.1 2021176.5 4243086.9 97281.3 22145950.9 0 1432279.3 0 2502327.8 0 345685.4 1883768.4 11086956.6 9519043.9 0 0 923094.7 14182837.3 345078.3 8481291.4 217534.5 528883.7 18478887.6 7499191.1 4181664.4 5889163.8 2744696.7 1071680.4 0 5689255.8 5030525 0 0 0 2067432.1 0 807553.9 0 31755079.9 0 3542315.5 3515944.5 0 0 0 19124790.6 10237880.4 107048437.8 104547529.7 20007711.7 16929311.6 2841464.5 1082624.8 3730866.7 3514273 2489547.1 2283476.4 4734065.1 10197269.3 3553580 1156019.3 0 4075742.7 0 0 5532604.9 2768339.4 3618609.9 1258276.8 2344487.6 0 18099960.4 7507849.4 0 13888298.5 9770540.8 0 2845440.6 3834497.8 2965546.2 0 3491432.2 2982848.2 1054046.9 2953436.4 4746116.2 14526309.5 8715244.7 4372414.4 1736357.6 0 0 19590444.5 19538526.4 89141637.1 6688504.5 344.2275_28.1 - - - - - 344.2275 28.1 4 344.2433_23.7 10009698 11208156.2 109003220.6 105012814.8 0 0 609955.2 0 1468867.9 0 4491464.4 0 4550710.1 0 0 2281898.6 3482260.8 3835509.8 0 2829219.5 0 4789095.8 0 3988821.3 0 113108512.4 110352159 3764686.8 0 4159018.7 0 3196012 0 0 0 3895394.1 0 0 3100330 0 41984754.8 0 0 0 4929916.2 9735215 1532939.3 1723993.2 101474271.3 96454313.1 10923510.7 9816547.6 98604396.2 98925152.5 2906802.8 0 1075162.6 921417.4 0 0 0 2142284.2 0 0 1406509 588854.2 0 0 0 0 0 0 0 0 100695555.7 98123985.1 0 513672.8 0 0 0 3128377.9 0 0 1393412.7 431035.8 0 279076.8 0 2599462.2 1290935.9 0 0 655615.5 0 0 0 94239139.2 93307090.4 9909374.1 13278178.6 106134464.1 102094994 4953770.5 3241540.9 0 0 0 0 0 4656278.4 5494584.1 2529736.3 4995922.6 0 0 0 2467366.4 7664422.6 0 4271705 4373523.9 2434711 104434979.4 0 0 0 2000171.8 0 3625996.4 0 0 0 0 0 0 0 2171878.3 4225256.2 2364653.5 0 0 5918107.4 4795373.8 0 0 104749205.8 105553605.9 12948907.7 12422660.1 131542523 71280287.4 4079646.2 0 0 3971758.8 0 3492405 0 0 0 912992.9 1332319.4 1049168 0 0 2358158.5 0 0 3552224.1 2940106.7 0 4022260.9 128535692.5 80923176.6 8485644.4 0 0 0 0 0 0 976148.7 0 2532033.8 0 0 0 0 0 4516929.7 3903832.7 0 0 0 2547788.1 99692715.4 65418629.2 11619331.6 9659181.8 103650425.5 94118237 0 1516743.8 0 0 8772870.1 760287.1 0 0 0 2279286 1656889.4 998741.2 0 1851200.5 1776300.6 0 0 0 0 0 94178115.3 90266210.6 2385713.2 0 1877273.5 0 0 0 0 3560595.4 0 0 0 0 2247038.8 0 0 0 0 0 0 99618637.7 93465185.6 0 7172554 344.2433_23.7 C14794 23-Dinor-8-iso prostaglandin F2alpha;23-Dinor-8-iso PGF2alpha M+NH4 Unique NA 344.2433 23.7 2 344.2596_26.9 0 18046265.9 0 0 0 0 0 6811870.5 0 0 14500961.4 0 0 0 0 0 0 0 16569159.9 0 0 0 0 21537632.9 0 0 0 4400527 0 18762873.3 0 7686703.9 18510574.8 0 1020746.4 17342489.1 21439526.5 0 0 0 0 0 0 0 0 0 0 0 0 0 23751920 23263583.4 0 0 8706639.9 0 19122928.1 21161714.5 0 8152975.2 6682489.9 17584180.6 0 8325428.8 6919938.2 0 6497426 0 0 0 18557795.4 0 6249617.1 0 0 0 0 0 0 0 10431362.3 5640653.7 0 5422830.1 0 5689183.8 0 0 7439036.8 0 11147325.7 15333040.7 12228561.2 0 0 0 0 0 0 26626833.1 16829513 7195835.1 0 0 0 0 0 0 0 0 0 0 0 0 21278094.2 3446773.7 14167784.7 22218808.8 0 0 0 26828252.6 0 0 0 0 0 0 12159015.9 0 0 8002562.7 0 0 0 9447142.8 0 0 0 0 0 0 0 0 0 0 0 0 19072499.9 17491556.5 0 0 0 18299162.8 0 0 0 0 0 0 0 0 14337628.4 0 25030089.3 0 0 0 16060039.5 0 0 0 1650163.8 0 0 28354512 20877263.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19586483.9 22634071.5 0 9131547.1 0 0 0 0 0 0 0 8984223.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24415526 0 3146311.5 0 0 0 0 0 0 0 0 0 15350973.1 0 8091040 0 0 0 0 21714791.5 0 344.2596_26.9 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+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H Multiple NA;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 344.2596 26.9 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;2 344.2797_25.7 28103103.3 16181208.6 37905680 31224645.8 41762779.8 87030790.4 49135569.7 31672411 71163322 110447812.5 42931053.4 43921118.4 23912421.5 18404506.5 30680797.3 14834449.8 26882752.2 63212251.2 95500978.5 40986818.1 68637917.8 83914144 39481746.9 32294804.1 56302767.8 35371818 32621049.7 63407999.6 92428359.2 59121314 42243922.7 35064487.6 118027334.4 51586474.3 52715874.8 65169976.4 57170684.6 63358677.7 30082770.5 54615269.2 26603636.5 79308109.5 86502226.3 38647924 108720754.7 93323148 27255055.3 33149816.5 32826171.3 28561443.9 22680017.7 24955917.2 40972374.2 43250961.2 91928803.3 48315357.5 42487859.6 54186132 21449676.8 36392185.3 49807649.9 66637887.6 45770518.2 60104204.2 52868249.7 152067680.2 21551742.5 49338927.6 28207294.8 58413401.8 53354012 138384411.6 37596222.2 94887798.8 39911220.3 40762958.8 54784139.6 40591038.9 49425058 44606810.4 36455761.4 30933092.7 77784847.7 29159676.7 59852987.3 23232886 66551194.4 34562461.5 61400873.2 39315580.3 29223896.9 26841640 28264902.7 42563989.4 35560897 53505361.7 88205125 37917533.2 34862420.4 26648524.1 16904672.1 29649083.1 32535364 46924603.1 61751596.4 55278414.5 48591634.4 82627112.8 47355881.6 75558828.7 71951032.9 37193676.7 101947703.8 30283395.7 47204708.7 63992473.8 95094632.8 29060053.3 80169435.6 54807662.6 34534514.4 51916898.8 34440187.3 35723758.8 44089694.2 68486566.3 82821510.1 25766261.6 28454213.5 46088481.8 24072566.5 146954330.6 87165218.6 51766661.5 34016503.1 82587946.9 31047693.1 28942350.6 42671801.6 39444244.2 55316185.5 118710190.2 38591427 27571515 86027868.9 56937026.4 37487297 34708129.3 23868727.4 25141488.2 39585664.8 27194026.6 37759322.4 38290771.8 49609884.6 26618408.1 39757556.9 33513674.6 28990680.2 81569002 64576929.9 60910363.4 26697159.4 30448166.7 93571629.2 127589405.2 43703496.1 49299723.5 58307090.3 38096433.2 24712997.2 44092563.3 36434623.2 41016186.9 32379327.8 43812977.6 36645129.2 51932934 111400878.2 67028961.4 140815481.4 58245580.9 34939133.1 58789576.5 55359565.9 39161955.6 115748403.1 61520476.6 55628562.5 36610262.5 37079050.4 29137429.1 63039705 52325408.1 105309722.4 44484692.6 41543575.8 45562092.8 26356191.8 23339609.1 34324064.7 33855226.1 72739756 41333569.8 49091904.8 68696504.7 45586442.9 31764993.3 69159534.1 55883404 38406216 42652780.9 83862012.9 33856475.7 92401727.3 29327717.8 172612140.6 77002924.9 28379028.7 75440585.9 59153204.3 57501404.5 37298006.2 33513728.2 24453432.9 75437610.8 39434115.7 63010700 39027665.2 52836054.7 89449671.6 62021558.5 34552034.6 45802601.9 40031880.8 37891801.5 31353904.8 68263905.9 74300298.4 39972744.5 24570413.4 54348704.5 33185607.3 34130333.7 32982625.9 17167242.3 38220778.5 344.2797_25.7 - - - - - 344.2797 25.7 4 344.3158_25.6 470174.7 0 0 0 0 0 0 0 2469230.2 0 0 0 3237403.8 0 0 3693510.2 1427284.2 0 0 4885815 4658237.4 3022128.3 0 0 0 0 0 0 1939087.2 758968.5 2891848 0 0 0 0 1755393.7 0 0 1599363.5 0 0 0 0 0 4618030.6 3152619.9 4420129 528289.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10220545.2 0 0 0 0 2560663.2 0 0 2609653.3 2154990 0 0 0 0 0 2614643.4 0 0 2128756.4 0 1955529.6 0 1832377 0 2240015.7 0 2819561.8 0 2754803.2 0 2471234.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5090112.3 0 0 0 0 3724877.9 0 0 0 0 2360640.8 0 0 2126776.4 0 0 0 3083784 0 2420769.6 0 0 1515994.2 0 2640997.5 0 2397905.5 0 2154234.8 0 0 0 0 0 0 0 0 0 547948 3531885.5 0 2606796.2 2656890.2 0 0 3245900.4 3753827.6 0 0 3912767.9 0 0 0 3112458.8 0 1954163.7 0 0 0 5718240.6 0 0 0 0 0 2949632.8 0 0 0 0 2869455.5 0 0 0 1998124.5 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 4007559.1 0 0 0 0 0 0 0 3686458.2 0 0 0 0 0 196728.6 0 0 0 948454.4 2646075.2 0 0 0 0 0 0 0 344.3158_25.6 - - - - - 344.3158 25.6 4 344.7213_52.8 999844.3 16717970.7 12269553.7 11934627.5 760451 1361219.6 7257954.8 2479480.9 1865556.3 0 2894925.4 1159434 0 1357363.5 2406785.2 678987.4 748307.3 4000618.3 2075497.9 2643190.1 1628680.4 1454848.7 1693480.8 1803599.6 1797775.4 18329038.4 0 6444105.5 2414529.8 1953522.5 1573003.9 1704830.5 2119892 0 2297006.1 1862968.8 1803613.2 2118941.8 2777984.1 1658821.3 819646.1 941669.6 2560657.5 2221209.7 1948618.5 2979249.2 1750978.1 1432683 12312016.6 12232012.6 20610040.2 29660250 9909114 8031082.2 1285764.7 2140329.4 1462602 2480416.5 2361674.5 2993368.5 2537150.8 3587966.2 3297724.9 1631688.6 2231195.8 2351756.2 2131596.8 2232223 2139395.8 2894056.3 2694265.6 2944822 1706189.7 1662217.6 10757685.9 8386396.9 0 5379550.7 2115780.6 2187494.6 2195943.8 2818916.8 2003606.1 1558859.1 1650488.5 1825882.8 1062213.9 1273687 2004240.2 2787712.8 1758107.8 1469241.9 5919115.6 1447214.1 1749242.8 2292868.5 3508752.5 7316637.3 6385049.9 20760233.4 21043224.8 6363933.7 10322802.6 2087996.3 2493821.2 3545540.4 2038143.5 3152237.1 3025001 2659932.2 2096196.5 5412740.9 2453081.4 2330317.3 2857600.2 1985035.4 2052721 2116548.5 2757834 1825005.8 3215116.6 3176415.1 2540289.1 9537579.5 1626633.1 2504803.6 0 2312793.2 2212539 2373315.5 2260224.4 3338931.8 2361090.9 2492733.2 2518687.2 2814814 1957476.9 0 2175726 2179837.1 2205397.5 1533669 2435715.8 2265870.6 2298177.7 3574223.5 8798435.2 2204673.3 31295518.8 17081729.3 14657246.3 33909.5 2633793.1 0 3972930.4 3158360.1 0 0 4646649.4 2319179.8 1712428.5 2625370.6 1311033.5 2500741.2 4786442 2212617.3 2672268.8 1820564 2802758.8 1190317.4 1616667.8 2693861.7 3549527.2 4268992.2 1168378.4 0 0 2758033.9 2849499.8 2440545.3 3640495.3 1941153.1 2247447.6 2175309.9 1929640.3 2065955.8 1856884 2597086.7 3547846.6 2000529.2 0 1786155.3 2056550.7 1977970.3 1786465.8 0 9144715.2 23832023.6 20232864.4 25643362 13220929.4 9381820.8 1001399.1 1780644.5 0 4354046.2 0 0 3801627 3159031.9 3612163.5 1801981.7 5798855.5 0 1843730.5 1174983.5 1527949.9 858191.4 1854735 1656754 1244879 5009806 1967186.3 11045773.1 2291562.1 944356.9 2648206.8 0 1868265.3 0 0 0 0 1010068.1 0 1431649.1 4379616.3 1863220.8 1627575.9 619077.7 2484484.2 0 595084.3 11278239.3 4598139.4 8948993.8 3465379.7 344.7213_52.8 - - - - - 344.7213 52.8 4 344.7294_57.4 1868404.8 15845084.8 22982694.7 16136122.1 1581941.9 2354115.5 1818694.6 1973190.2 2454040 3035783.3 1958806.6 1650753.5 1249328.6 1493336.6 1720421.8 1605599.1 1985871.3 2284772.2 2506189.2 2404123.9 2257647.6 1918038.6 1536956.6 1501632.6 2798971 12536340 19268330 8260051.2 1971422.9 2571337 2367315.8 1586634.5 2973756.4 1831784.7 3248702.7 1919942.7 1998637.7 2516516.3 2212964.9 1599448.3 623955.7 2054150.8 2081020.2 1724973.3 1506903.1 1441541.5 1685892.4 2179131.8 18990475.2 18740360 9961988.4 12332401.3 18341407.9 14149022.2 1880469.8 1966406.7 1924087.7 2125706 3059836.9 1227304.2 2021319.8 2205605.8 3086401.6 929851.2 1895893.7 1023825.1 2752755.9 2336394.9 1948689.9 1218739.8 1232239.5 4305515.8 1623044.2 1563145.6 15839450.2 25193603.9 1340887.9 1157490.5 1547056.3 1874295.7 1835552.4 1855665.8 1259086.6 2121572.5 1525474 2391460.4 2094529.2 1505704.2 1892328.4 4384213.6 1313996.5 1721699.3 8392532.3 3098522.9 1891737.2 1808824.9 2943229.9 13946411.4 19461134 0 8160284.4 19362487.5 13164968.6 2425819.9 2251218.3 1899927.3 2288213 2578184.1 1879818 2512947.7 2626667.1 1891373.7 2678806.5 2415639.8 2265632.9 2231540.8 2268428.4 1956227.7 2660801.5 2708921 1954912.7 2133968.2 2466163.1 11733345.9 2328792.3 2330011 11275180.8 2445177.9 1962914.5 2009117.9 2624516.8 3046678.9 4170139.7 2598661.4 2603127.1 2179648.2 2208216.5 3261913.5 2231804.2 2004933.1 1967959.5 2124747 2367384.9 2205986 3390069.2 2404622.7 27306874.5 27140134.5 0 10279875.7 13500548.4 8963126 3955534 2319098.7 4608979 2564636.7 3444045.6 1756648.6 3643221.9 2427521.3 2687136.3 2077708.2 1792638.9 2621547 5154712.3 2054418.5 2701266.6 2486169.8 2737450.4 1337467.3 1865998 1640878.7 2104118.4 21857504.7 8041733.8 1712371.3 1905006.4 1888401.1 2149507.6 2814291.8 2324770.1 2202648.5 1984713.5 1916721.8 2672404.6 2206227.7 1723138.5 3366584.9 1962319.1 2212763.6 2583313.7 1761630.8 2341088.1 2745118.7 2177005.9 4555221 31080114.4 20245721.7 0 0 10865701.8 16193285.3 1102164.9 1094527.3 1001234.5 3065396.8 3312685.9 3870747.9 1317151.9 1391194.6 2661011.8 1168442.5 8689132 4726246.3 2181865.4 2289130.6 2547097.8 552624.1 2183442.9 1506892.4 1624620.1 4573430 22775941.5 14865126.7 2096527.4 1976638.7 421180.5 722731.6 1026596 1028490.7 609082.9 16018497.2 2003935.8 1737592.5 7540468.2 1975372.7 2152658.1 1277193.5 2477044.9 2279264.6 2024298 2347808.9 1490284.8 14711300.8 10595217.9 9104980.1 1131758.3 344.7294_57.4 - - - - - 344.7294 57.4 4 344.8643_55.8 9849949.9 7725091.4 10646844.6 13018919 10027742.8 15135357.4 8606316.2 7459722.5 14973469.5 6665220.7 10018656.5 7298447.7 9010429.2 10067037.4 13623429.9 7797693.9 12510546 12891306.4 9116142.7 7868694.2 9650337.7 10353967.5 11020972.6 10163380.8 12407277.4 8702768.8 8909497.7 9155740 9079991.6 15001082.6 7435583.3 11175715.9 9548251.8 10314160.4 12291365.7 9031758.7 7547985.6 10450688.3 8923663 8879358.4 13976966 15904643.3 9860461.2 10619812 7882175.1 8112024.2 12562463.9 10101239.1 6482350.8 8655656.4 8881629.4 8261026 18868775.2 16969729.7 12207851.3 9083258.6 9352765.7 8743054.7 11605257.4 8841846.7 10099792.8 6824031.8 8849964.1 7972780.4 8561058.4 8635314.3 10414761.9 8358557.1 9542420.8 8425144 8674721.9 10971755.2 9852964.4 9923321.6 12894632.1 17976859.5 11588936.8 9475781.8 9228994.4 9427495.7 9506302.3 8300980.2 8769153.2 10899796.8 10558868.6 9886377.4 9127545.2 9756406.7 9580190.1 9260570.7 11558505.6 9498257.3 8718618.1 12932763.6 10833998.2 9258680.1 8647010.6 8977645.6 11932734.7 8693665 8964320.2 16602834.5 17462109.9 13203245.2 11334609.7 9738829.9 8790291.3 9754389.5 12444852.7 7178319.5 11069043 8656635.3 8890490 9460435 9291640.9 11200056.5 13292762.9 7797000.5 8618794.4 12730932.9 10481912.4 8574152.5 8560036.1 8753149.5 11204520.1 10359121 12059203.7 8911413.5 7934513.3 9736158.8 7827007.6 8254909.9 8985013.2 8233061.3 9037120.9 9339744.8 12547060 0 9774971.3 10834515.4 8522473.3 9831854.7 11188099.5 10799930.1 8770173.9 7860049.5 9272647.8 14744935.6 6680778.7 9289056.4 12198337 12888211.2 5932006.9 8426860.9 11687268.2 11815998.6 9098067.8 8996140.5 6030523.5 9029086.7 12738525.1 12190689.6 10365777.5 11427903 12901510.9 7926307.4 12320623.1 12261533.1 10139506.5 13739781.5 14365230.1 7146971.3 8190073.5 9560471.5 13383587.3 8498116.5 5904672.9 7906050.3 10446977.8 9305105.9 8121859.7 5853756.6 7619582.2 8564632.5 11051501.9 9730920.4 13530031 11339241.9 8349978.5 8990805 9673217.6 10014862.9 9098799.6 9370772.5 14040722.1 11849135.7 7871675.7 8494132.9 11461227.5 8640274.6 15196265.1 14545504.7 10297530.3 12953213.4 9619717.4 6794233.9 10707510.7 8743651.3 9610210.6 6874034.3 12058217 9520880.9 9377130.7 9283579.5 9793743.5 11564023.9 8692123.1 8253605.6 9026265.7 11052361.7 7558246.1 10830028.4 10338367.3 17723906.9 9921870.2 7983808.3 11484009.3 8462707.7 8729176 9374819.4 6961541.7 8604132.4 12292873 8139709.4 0 9616688.8 9027674.6 8967811.1 14068718.2 11129711.5 13868512.5 12521583.4 9168979.5 9538900.1 9082709.3 9924438 12387024.2 344.8643_55.8 - - - - - 344.8643 55.8 4 344.8909_58 0 2541235.2 2210747.8 0 3455406.6 3526312.2 2399858.6 4828198.7 3644576 5734083.9 3671061 3603798.6 3516830.5 3461676.4 4220154.2 3306225.7 3669699.7 5109946.9 4182416.3 4045229 4362601.5 4865387.9 2864502.9 2558260.1 2939761 2308631.3 3155523.4 4293001.5 5258476.9 2182627.4 3822429.5 4348982.3 3364927.7 4123445.7 2968812.6 2961821.7 3687620.9 2795825.1 3746588.1 4261538.1 1953869.5 4268242.8 3775801.9 2801948 4476721.4 2962978.4 2881637.6 3568920.2 0 2448291.9 2209261.9 2978219.8 0 0 0 2945052 3002687.9 3870715.4 2544397.9 3962470.7 4367292.9 3212622.8 3656278.7 4429793.3 3438195.6 2523841.6 3677707.9 3042753.9 3378014.1 4560966.2 4190288.2 4074244.6 4107468.8 1951108.3 2328879.5 0 0 3088233 4954061.2 3736688 4752034.1 2426350.7 3940289.7 2084001.9 2955656.8 3070163.9 4523350.9 3230302.7 5225884.7 4229605.9 0 3360718.3 3498764.7 0 3168638.3 4006035.9 4670189.1 2260518.6 2127609.2 2602964.4 2959727.6 0 0 0 3162026.8 3071508 2449514.1 3759267.6 3060776.6 4038495.7 4185072 3187542.3 4519008.6 3821807.8 4494557 4180735 3089879.6 3736252.7 4434535.7 4291008.3 3199218.9 4699368.8 4540851.8 2076232.1 3563175.3 3601262.5 1750992.9 4189781.1 4014858.9 4204780 2217222.8 4054829.1 4057510.8 3455126.7 2855463.6 6363025.7 3606502.4 0 2845560.4 2575816.6 3887176.5 4359322.9 3258767.9 3444674 4411652.7 2701843.8 2288159.8 0 3242671.3 2073510.8 0 0 4204955.8 2860185.4 0 2054419.1 2049108.3 4843837.1 4624325.9 3029705.9 3762080.1 3911638.9 3692399.4 2741782 2473186.4 4738366.1 2877985.8 2676587.1 3753100 0 2440949.9 3157927.7 3308276.7 2742840.8 0 3556426.5 3573874.2 3191340.5 4136090.4 4891707.1 3205432.5 4423528.7 3902381.6 3717124.1 4572353.3 3982096.1 3104531.1 4129345 4215965.4 2711013.1 3489031.8 3199309.8 5017804.7 5695268.5 4720461.8 4210101.2 2196482.5 0 0 2147257 0 2739710.8 4084617.5 2648956.9 2851440.7 3523945.4 2792007.4 2606960.2 3289444.1 2357474.7 0 2577724 5684660.6 2695125 4424250.7 2319695.1 3557531.1 4594183.8 3949586.1 3137844.1 4044328.5 3958680.6 2466466.6 0 3845731.7 4155228.8 4166268.5 3433244.6 3049377.1 5059173.5 5191877 3987903.3 3671951.6 3252258.8 0 3652819.1 5159712.8 3877745.1 0 3246940.7 0 2947100.3 3655939.6 0 2005947.2 0 0 344.8909_58 - - - - - 344.8909 58 4 344.9116_57.7 0 0 0 0 0 0 0 0 0 0 0 3161823.3 0 0 0 0 0 0 0 0 0 0 0 0 761807.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1372383.1 0 1405146.9 0 0 0 0 1097997 0 0 0 0 0 0 0 0 0 1289145.4 0 0 0 0 0 0 0 0 0 0 0 1407634.6 0 0 1419085.9 0 0 0 4387611.5 0 0 0 0 0 0 0 0 0 0 0 0 1600931.8 0 0 1427185.1 0 0 0 1679106.8 0 0 0 0 0 0 0 0 2707267.2 1455773.9 1821132.5 1544819.8 0 1873172.3 0 0 2363502.9 1801891.1 0 2129399 2458343.1 2838782.1 0 0 1756971 1711980.1 2554534.9 0 1575776.7 2206590.9 0 1167717.8 0 1483713.7 1633608.8 1605650.9 1110803.4 1444379.8 1667598.4 2313564.4 0 0 1699083.2 0 997562.9 3142837.1 1567587.2 0 1648991.3 0 0 0 0 0 2604890.4 0 2018726.6 1446445.5 0 826372.6 664145.6 0 1399092.3 1495209.7 2042149.9 2415784.5 0 1541420.9 2267127.5 0 1241111.9 0 161598.8 989371.7 1017229.1 1399871.4 1790537.8 0 0 0 3196326.1 3872642.6 3241621.3 1858064 1608423 2737966.7 0 1728842 0 1899130.6 2283851.7 1580072.9 2241513.1 1517490.2 1691364.3 2181680.9 1719459.3 0 0 0 0 1345013.8 0 0 0 0 2498039.8 2518599.2 1118483.3 2873388.4 2321999.8 1604817.3 2072524 1277070 3001979.2 1930024.6 0 1571468.1 0 1898717.8 2179443.6 2998698.8 1613746 0 2240643 1614825.1 0 3727738.6 2109229.8 1565139 662697.8 0 1418953.3 925262 3481678.6 782640.5 2331900.7 2013988.3 0 410302.9 0 1899168.3 0 1481294.7 1624692.2 1738693.4 2485740.7 0 2318560 0 0 344.9116_57.7 C14453;C14839;C14840;C14841 4-Bromophenol;Bromobenzene-34-oxide;Bromobenzene-34-epoxide;Bromobenzene-23-oxide;Bromobenzene-23-epoxide;2-Bromophenol;o-Bromophenol 2M+H;2M+H;2M+H;2M+H Multiple NA;NA;NA;InChIKey=VADKRMSMGWJZCF-UHFFFAOYSA-N 344.9116 57.7 4;4;4;4 344.9473_48.1 0 451327.6 2245917.6 1693946.9 3527101.7 0 0 2582191.3 2624235.6 0 0 0 1568067.6 1976886.4 0 0 3875239.9 0 0 3293914.1 3687125.6 3533941.4 0 0 197455.2 924117.8 934125.9 0 2045388.7 0 0 0 1523602 932590.4 0 3274181.8 0 4228262.6 0 0 0 0 2379152.3 0 0 3774948.1 2506617.9 2877781.9 1658262.7 0 0 0 0 0 0 0 2037119.6 0 0 0 1486388.1 0 0 0 0 0 0 0 1840184 1941099.7 0 0 0 0 1500526.2 0 2346848.8 0 0 4276216 0 0 1791352.7 0 0 0 0 0 0 0 0 0 1528464.6 0 0 0 0 7077760.4 1488337.1 0 2167765 0 791250.5 951846.7 0 0 0 0 0 0 0 0 0 1170966.6 0 1931473.3 1308705.4 0 0 2647241.5 0 0 0 1324281.6 0 0 0 0 0 0 1502253.8 0 0 0 1794915.7 0 0 0 0 0 0 0 0 0 5711723.9 0 0 0 0 0 1234907.2 1085901.2 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 2621075.4 0 0 0 0 0 0 0 0 0 0 3603113.4 0 0 2106008.9 0 0 0 0 0 0 0 0 0 0 2908221.3 0 0 0 0 0 0 0 0 0 0 0 0 949146.3 0 0 0 0 1636300.5 0 0 0 2534016.7 0 0 0 0 0 2349677.6 0 0 0 0 0 940770 0 0 344.9473_48.1 C02791;C14419;C14712 34-Dichloroaniline;24-Dichloroaniline;24-DCA;25-Dichloroaniline;1-Amino-25-dichlorobenzene;25-DCA 2M+Na;2M+Na;2M+Na Multiple NA;NA;NA 344.9473 48.1 4;4;4 344.9567_56.5 12803042.5 7227849 8545768.7 9261705.2 12618357.9 8477890.3 6126105.4 6233375.2 9154999.6 10387918.2 4927459 7033365.4 8232134.9 8421899.6 5678621.9 7163123 7579923 8881156.9 6429804.6 8699921.8 9753280.6 5698301.5 6442724.5 6551466.5 8997501 7038544.8 7569377.3 6024389.3 8840832.9 6337277.7 7042418.4 7672980.7 9299800.3 7827531.5 8794987.9 7779450.5 8437165.4 9427455 5586526 8302644.3 9374145 7601789.3 8117692.6 11060209.4 10377886.2 9780319 12937833.6 13834263.7 8656202.4 11666641.9 10301521.9 8018133.2 11182955.6 10992837.2 7650380.7 9052622.2 7966473.3 8041298.7 6497080.8 5979194.2 8593533 5133188.6 7349147.3 5831131.6 4826440.1 9182881.2 8678939.6 6886068.3 8333960.8 10586066.8 8805185.6 9286776.3 9834897.6 9341476.8 11378008.4 10254244.3 8100559.2 8960222.8 8811559.6 7710806.1 8370641.2 6678463.8 12064044.5 9693279.1 7292645.8 11803774.7 8520216.9 9742605 7010326 9643706.7 5967322.8 7666699 11137918.3 7117620 9550759.5 6342163.1 13635162.7 7686918 7691819.9 5730897.5 5968686.4 8319804.2 8136298.7 6692185.7 8979052.5 6625171.1 8797777.6 10310719.9 7150645.1 9477096.9 6947545.9 6854763.3 9993095.2 7869182.2 9746971.9 9472602.1 7250460.9 6204542.8 7526706.7 8464871.4 7292715.2 7589329 8897007.4 8922851.4 9253444.5 8817677.2 15784988.4 8735006.3 5846342.7 6761382.8 6851896.6 8314693.8 11234767.6 8363796.2 9166140 7330550 5562076.7 0 6333430.6 14216769.1 8231927.5 9219057.4 9331776.6 8600317.8 8397650 7579374.1 12119301.9 10417771.5 10116920.6 8311890.9 9740093.3 5779627.1 5151294.8 5224062.7 7879186.8 3034953.7 8426091.1 7355500.9 9777436.2 9132486.1 9423746.8 10646188.4 7695986.9 9907414.9 7634909.2 11461724.3 11448116.3 10780387.5 5194235.9 7275767.8 10647961.3 8036565.6 7723088.2 9220684.4 5922130.7 8923407.7 10894485.4 7858862.3 8298223.7 10293179.2 9325144.9 9677629.9 6799641 11848472.8 7971695.4 10268665.4 7559441.9 8937820 7867949.6 8566980.2 9433371.4 8057456.9 11347299.1 8208186.1 8979394.9 7508236.4 11967258.5 10711782.7 3764325.6 6338848.7 8935952.3 8215789.2 6553622.6 3788285.7 6818662.6 6992356.4 7387237.8 6183577.6 8239427.6 10471825.7 12228200.1 7316288.1 13835108.7 9171578.2 7871868.8 6801751.9 8344913.9 8494425.3 9449170.7 8222000.9 10536547.1 8007564.7 10956640.8 10213698.4 9004935.5 10623304.3 6577776 6547026.2 8442855.9 9496645.2 10164235.3 11711402.9 10162105.9 9107442.7 0 12243730.2 7996131.1 6078611.4 8259989.2 8356130 7041078.6 7119804.9 10134949.6 7589528.8 6637263.5 4765583 8842420.1 344.9567_56.5 - - - - - 344.9567 56.5 4 344.9726_58.9 0 2679881.3 4680461.2 4635778.9 0 0 1632784.2 1475709.6 1502690.9 0 1811210.5 0 0 0 1581477.3 0 0 0 0 0 0 1613919.7 1586932.1 2587244.3 0 6018242.9 6982674.5 4529045 1679154.1 1491812 0 0 0 0 0 0 0 1435593.2 2020330.9 0 0 0 0 0 0 0 0 0 7380561.7 3974831.4 1300190.4 3420015.9 7378719 7244697.2 1340996.4 0 1666881.5 1431671.7 0 1716260.8 1363370.8 1548955 2001605.7 3655758.9 4315337.2 0 0 1710851.2 1492975.9 0 0 1919791.2 4431901.4 0 6945561.5 6734409.9 2132465.5 0 0 1575009.1 0 1725375.6 1449188.3 4816014.6 0 0 0 0 1531199.1 1741531.1 1894752.5 1348589.8 3033452.5 0 1096950.2 1938034.1 0 5782693.6 4302217 2330915.9 2768361.3 5988987.1 6862597.5 2687967.6 1495639.9 2334977.9 1628022.6 0 0 0 1572527 1882552.5 3378062.8 2027687.3 0 0 1297149.9 1577949.3 2585431.9 0 0 1837866.4 0 5950391.9 0 0 0 0 7019070.4 1842781 2036268.1 1312452.5 0 1777455.7 1582084.4 1894989.7 2077062.3 0 1735044.5 0 1710317.9 0 2749329.1 1441071.6 2039908.8 1926190.5 6322363.7 7828408.8 3708223.7 2256182.4 7313033.3 2856059.7 2134264.5 1994473.5 1875984.4 2651238.2 1440761.7 0 1705491.1 0 5278297.4 1067461.9 1375398.8 5234010.8 1703434 0 2044852.2 0 2622840.7 2073345.7 0 1588828.8 1597374.5 6572445.8 2757473.9 0 0 0 1475523.4 0 1661017.8 1751224.2 1586823.9 0 2536812.9 4310965.4 2615920.8 1859396.2 2028536.3 0 0 6889368.3 0 1439694.3 0 2104798.4 6080499.9 7262421.2 4231268.9 1528753 6575532.5 4882107.1 1523134.8 6520075 2076050.7 3969394.6 1875578.2 2290124.2 0 0 0 2090493.5 0 1036054.5 1314613.1 6632566.6 1699287.7 0 2767943.4 1356676 0 1144686.2 5747307.9 6230216.7 5444117.1 4696120.2 1706076.6 1910431.7 1504604.1 0 0 2452682.4 3329783.1 0 0 0 1438424.2 1675314.5 3808606.9 708992.3 3729134.6 1027688.9 2529982.7 3682857.2 3956063.8 0 0 344.9726_58.9 C18405 Prothiofos M+H Unique NA 344.9726 58.9 3 344.9997_49.9 0 17164502.9 0 0 2417680.9 0 0 0 0 3317702.8 0 9108502.1 3096723.6 0 0 0 0 4776585 3748908 0 0 0 0 0 0 0 0 15877408.8 0 0 0 0 0 0 0 0 0 0 0 6665722.3 0 0 0 0 0 0 0 3748982.4 0 0 12182320.3 12738299.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1831617.3 0 0 0 0 0 0 0 0 1743441.4 0 0 0 0 0 0 0 0 0 0 3692187.3 0 0 0 0 0 0 0 0 0 0 0 14716660.5 14495580.8 0 0 0 0 0 0 0 0 0 0 0 6067266 3210045.1 4367190.8 0 0 0 0 0 0 0 4327757.2 0 4814502.3 5000459.5 0 0 0 0 0 0 0 0 1756052.2 0 0 0 0 0 0 0 0 0 2473062.3 0 0 0 18091609.1 19595021.9 0 0 0 0 365527 0 0 4314760.6 0 7005247.3 4972371.7 2601208.3 0 5173704.9 0 9100580.4 4039813.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4693951 0 0 0 0 5820374.4 6330005.6 0 0 0 0 0 0 14203131.4 13380680.4 0 0 0 5026264.3 0 0 0 0 15107650.5 0 0 6702376.6 6993718.5 0 0 0 0 7281566.6 6487081.1 0 0 0 0 0 6243652.5 5812761.3 2957885.4 0 0 3865239.3 7666193.7 0 5309575.1 0 0 0 0 0 3082158.6 0 0 0 6562713.3 0 0 13921554.7 0 344.9997_49.9 C00918;C07870;C10394 Chloramphenicol;Bismuth subsalicylate;Pseudopurpurin M+Na;M+H-H2O;M+2Na-H Multiple InChIKey=WIIZWVCIJKGZOK-RKDXNWHRSA-N;InChIKey=ZREIPSZUJIFJNP-UHFFFAOYSA-K;NA 344.9997 49.9 4;4;4 345.0478_64.2 11909519.6 5456201.5 6000795.1 6131853 11529965.6 7929791.9 6922223 6035350.9 6712167.4 6586233.4 5872114.6 4343740.1 10466146.4 8125633.3 6602817.8 6603638 6716658.9 7023093.9 7198528.8 5593870.8 6452218.7 7425701.3 8705211.4 6433015.8 7448829.9 6144103.2 5205996 9019861.1 7734299.6 8693300.1 6363267.5 7062704.6 6374896.1 5907509.4 7468361.4 5648785.2 6542171 6239379.3 5398715.6 7641425.8 7915320.2 6498906 7224750.4 10348688.4 8888257.8 9719723.7 10526125.1 12497545.7 6079494.1 4790694 8660978.5 9688645.2 5147614.3 6159260.6 7260495.4 10239920.8 7436893.2 8853526.8 11265694.9 6067862.7 7365257 8350880.2 8425411.8 6250855.4 7383855.1 9231311.5 7895664.6 7374138.6 10304891.9 10561507.2 6855545.3 8337737.8 7023346.1 8987277.7 3880788.2 5418086 7624524.8 9165124.3 8028413.3 7560798.2 7615060.5 8603184.2 11119218.9 6366401.8 7546471 8889549.6 7220276 6208778.7 6977754.1 8152908.7 7351803 5817090.5 5840333.6 9304222 7039890.6 7650898.5 7727216.3 3752609 3802112.7 4113768.4 5852379.3 4581219.1 5107005.5 4905678.8 8929398.8 6649826.3 8479929.8 8681479.9 8887205.5 7787448.5 7898112.1 7425264.1 6621095.6 8800144.6 8014420 6770925.8 7114300.1 5606527.7 6509324 7753903.6 9152863.9 6478804 6833929.5 4913887.2 8097013 6924226.5 7963006.1 7274796.2 7892629.8 5949401.1 6940566.5 6619120.8 6935891.7 6771946.7 7871225.9 8859445 7340423.5 16376108.6 7250832.3 12139380.2 8020115.6 7010946.2 10288853 8150692.2 8239209.4 8327342.2 6525056.6 7180762.8 7253663.5 5715471.5 9143571.5 2903533.4 7174821 6728378.8 8848318.2 4558381.5 9126708.6 7064924.1 10084842.5 8605885.1 8410095.9 8346443.3 9811156.2 8615730.9 7673000 8764723.7 8054372.1 7598806.3 5291453.8 8768071 8334467.2 9152284.8 8428625.9 5780235.4 3390210.7 6812545.1 8724437.6 5663749.2 6348687.5 7955431.5 8620829.4 6430773.4 5229349.3 7913570.6 7071540.9 6725451.9 7983074.8 7677937 8119569.1 11093832.1 7908687.6 6272849.7 7126200.4 5478239.2 11402544.1 7448428 6638227.3 5172993.7 3881413.5 6743938.1 4347010.5 4550950.7 8103059.9 11160360.2 8269155.2 7199282.6 9604969.4 7765112 6737849.1 9666641.5 6926151.6 6892839.8 7746835.7 9433878.6 8193475.4 10595899.7 7774205.8 7611515.2 9353758.5 8944647.5 7977048.2 7660735.5 4776400.3 4660580.5 6881118.4 7225742.5 7734820.3 6699441.3 8073415.4 10656384.3 6195769.7 7032436.4 6731713.4 7601729.7 0 8357285.1 6009613.9 5386097.4 6774403.7 9757441.3 7012810.7 9797124.5 8783988.7 3435560.6 3797965.9 0 5643576 345.0478_64.2 C11719 L787257 M+H Unique NA 345.0478 64.2 3 345.0643_70.6 0 2092379.2 3913955.4 1801204.3 2571065.3 0 3747034.2 969427.1 0 2121974.2 3273659.7 0 4711913 0 3987388.6 873849.4 2871831.2 1858166.5 2761260.8 2226183.6 0 0 0 1609941.6 2336067.5 2025476.3 2038462.4 5429321.4 0 3298057 2556603.4 1331055.6 2920032.8 0 0 5666362.1 1995794.7 3334315.4 1271141.3 2340667.2 0 0 0 0 0 0 0 0 2647215.9 2282429.3 3880845 0 2707159.1 2016655 2423576.6 0 1280076.1 754769.7 0 3547715.5 2428530 1866787.5 1042241.4 2250747.5 4009221.6 5063731.4 1166130.2 3789083 0 0 1614062.4 0 0 0 1712501.8 2241752.2 0 1335851.3 1584379.6 4124857.5 2853398 2811797.4 0 2183707.2 3043999.9 0 0 2698251.1 3344926.7 896338.4 3492718.3 5060282.8 2025809.9 0 3033602 4334708.1 0 3462806.1 3048823.6 0 1840221.6 2261459.1 2057693.8 1446894.1 1384278.2 1699366.2 1636340.4 2511943.4 4895960.8 2631156.9 1556205.3 2402767.3 1342878.9 0 1543070.6 0 2045239.4 1893108.7 4217837.3 2233095.6 0 2499189.8 2307531.2 2317186 4307342.8 3099175.2 0 4573637.5 2421405.9 2216039.9 0 1520086.3 3809541.8 3818847.5 0 3979423.1 3273867.1 0 5741789.2 0 2096640.6 0 0 6123976.1 3234248.6 0 2848553.8 2274629.5 2247414.5 4175623.4 0 0 2615116.5 2087656.7 0 0 0 1896268.6 4803024 0 4486653 0 0 0 3502687.6 1367568.3 0 0 2216892.5 0 0 0 0 4266710.3 941432.8 2935390.2 2907519.6 3086950.3 3166416.2 0 5038246 2268541.7 0 825419.6 1262141.5 3227920.1 3259461.4 2277440.8 2543891.7 0 0 4914190.1 2829051 1825358 0 3648994.2 2482730.2 1971375.9 1611033.8 3355472 2915875.2 1543188.1 2522372.3 4404926 1256888.7 2495725.4 3544342 913220.7 0 1765945.7 2968696.6 1396550.3 2665388.9 2701514.6 1646364.5 5373762 0 4368552 3183088.2 0 1408430.3 2267574.4 4005387.2 1714829.9 4393121 2427050.1 1979897.5 2226180.7 0 3131700.4 4255084.1 2433915.5 1929208.7 0 0 0 2909501.2 4119021 2001487.7 6364583.2 0 0 2349171.1 2234580.6 2531484.5 0 0 345.0643_70.6 C18763 Quizalofop M+H Unique NA 345.0643 70.6 3 345.0757_78 0 0 0 0 3242228 0 0 4153617.7 0 874226.6 0 0 2011548.9 0 2740891.1 1677753.4 3725716.2 2886975.8 0 0 4200641.4 1492381.8 1211388.2 0 992475.2 0 0 6046514.9 0 0 0 0 0 0 0 0 0 1196779.2 2771294.8 0 0 4400406.1 1104763.4 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 1137923.9 0 0 0 0 0 3764651.8 2394806.9 0 0 0 5604399 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1241568.8 0 0 0 421011.7 0 0 2844998.5 0 5179044.7 0 0 0 0 0 0 0 3716906.1 0 0 0 2936980.1 4550955 0 0 3754978.8 0 0 0 3753591.3 4623220.1 0 683937.4 0 0 0 0 0 0 0 0 0 4902500.5 0 1095391.1 0 3102482 0 0 3648226.4 0 6923088.4 0 0 735655.2 0 0 0 2110424.8 0 1624252 2617820.4 0 0 3581874.5 0 0 0 0 0 1526221 916139 0 0 0 0 3797794.9 0 0 0 2125233.4 992178.4 4404457.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1882653.6 0 0 0 0 0 5628441.2 895188.5 0 936451.4 3953571.1 0 0 4797887.5 0 0 0 0 1027172.1 3280603.9 1519409.7 989014 0 0 5784112.1 2436129.8 0 0 0 0 4569446.2 4169627.9 0 0 0 0 345.0757_78 C18496 Oxadiazon M+H Unique NA 345.0757 78 3 345.1158_46.4 0 0 0 0 1692281.2 7388351.8 3175836.2 3055826.1 1558011.3 2561426.7 6891083.3 3526307.3 2748000.3 2782009.4 1222761.1 3176950 2073723.9 1727521.2 7119282.2 1784161 2976159.6 3018592.5 1064460.3 5069063.7 740649.2 0 0 0 4207031.5 3657703.9 1189743.1 1466583.5 2351855.7 2522438.1 0 1925544.7 4780106.9 3200038.8 8269560.1 1681129.2 6520.9 3671995 1606039.4 3461219 3056019.6 4380425.8 2769305.1 4753426.9 0 0 0 0 0 0 2547893.9 4799506.8 0 2136279.1 1963271.3 2666871.6 2089605.4 9724444.9 0 3349964 3886998 1565911.5 4364613 1743565.8 2298384.1 2128807.9 5728095 2777400.9 4661032.8 1732832.4 0 0 1890216.9 3177003.3 2270419.7 1982800.9 0 2231873.6 2722060.5 2826268.9 0 1004016.9 0 4568255.1 1551915.8 1313151.1 3308902.8 0 0 0 1346331.8 1135240 7875930.6 0 0 0 0 0 0 4053678.1 0 2578458 0 1968012.5 0 3113693.2 2089222.1 10086686.3 1944376.5 1694754 0 2528851.2 0 2352377.5 3467834.8 3937111 0 4150002.6 1656625.6 0 3286363.2 2391152.6 3618724.1 0 1847841.2 3939741.4 1191808.5 6482656 0 3096749.9 1478795.4 0 2054549.6 0 1370728.2 0 0 0 0 1213491.5 2988591.8 7145321.3 0 0 0 0 0 0 5303814.5 2469361.3 0 1289568.2 0 4569929 0 0 2292126.1 0 0 2235388 2873882 4030188.1 2690119.6 790858.2 2619603.8 0 2651243.5 0 1731457.8 0 0 0 0 2337873 2478851.8 2897653.2 2202633.1 5534616.4 1105911.6 0 0 4931394.4 0 0 7806989.1 0 0 922739.4 0 0 0 1387547.4 0 0 0 0 0 0 0 0 1189227 7642665 3587393.2 4282970 5428231.8 1296823.9 1440392.1 0 0 1519694.7 2406087.9 1223806.1 0 5022061.7 1215116.2 4350726.4 0 3361395.7 0 0 1600839.2 5093920.6 0 7064294.7 2003020.5 1537361.2 2252560.2 0 2081068.3 1645262 0 3754869.8 0 1455572.2 0 0 0 0 0 0 0 0 2219687.6 345.1158_46.4 C06922;C13784 Clotrimazole;TRAM-34;1-(2-Chlorophenyl)diphenylmethyl-1H-pyrazole M+H;M+H Multiple InChIKey=VNFPBHJOKIVQEB-UHFFFAOYSA-N;NA 345.1158 46.4 3;3 345.1309_23.6 7694249.7 375486.7 1329572.8 3188966.7 330910.8 0 0 341669.7 2426698.6 317306.9 360041.2 318986 332985.7 3226849.6 310126.1 349402.3 2138125.7 0 0 329146.2 355409.3 1728960.9 339296.3 356461.2 391754.7 1327113.5 3828646.6 0 4589732.5 298419.6 322292.2 325507.9 310518.3 333683.3 0 305408.9 307791.1 3193690.3 301882.9 309807.9 0 0 1047881.4 0 0 0 299835.7 0 1148319.7 2076751.4 1501270.2 0 5382012.2 2277368.8 0 0 0 0 81644.3 0 1357739.8 4941902.2 0 43760.1 0 0 0 65457.9 54389.2 0 1436532.9 0 1073359.8 674598.7 316395 2507411.7 0 0 0 4823226.5 0 0 0 1267544 0 0 0 59019.2 0 92033.5 0 0 0 0 0 47318.7 1059058.4 2555521.9 1744645.3 0 0 2456908.2 1618818.9 0 0 0 0 0 420798.4 7821155.3 0 441551.4 414770.2 407414.3 1159934.7 423615.2 0 0 393825.4 406063.8 0 1575238.8 412758.6 1387714.4 0 387842.6 0 0 413645.6 410254.4 410416.3 410055.3 0 0 0 0 400463.7 409443.9 439113.3 0 943710.1 511476.4 436990 0 461958.3 0 0 3639484.8 460957.2 2833262.4 4115424.1 1036614.1 0 0 0 0 0 0 0 0 1226902.3 0 0 1261155 0 0 3693597.7 0 3511061.3 0 802052.7 0 1761094.3 1548930.9 2698182.1 0 0 0 3871402.8 0 0 0 0 0 0 0 0 0 1562450.6 0 0 1232952.2 0 0 0 0 0 0 0 0 2413106 1716508.8 0 0 0 0 0 0 0 4313746.8 0 0 0 0 0 0 0 0 0 0 0 1329134.5 3224233.4 990970.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2362385.6 0 0 0 0 809753.9 1090216.3 0 4885880.9 345.1309_23.6 C09353;C09388;C10338;C15118 Calaxin;Deoxyelephantopin;Echinone;6-((1S)-1-(Acetyloxy)-4-methyl-3-pentenyl)-8-hydroxy-5-methoxy-14-naphthalenedione;23-Dihydro-2-(4-methoxyphenyl)-567-trimethoxy-4H-1-benzopyran-4-one;4567-Tetramethoxyflavanone M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA 345.1309 23.6 3;3;3;3 345.1366_41.1 10329673.1 0 5190698.8 4802503.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5331772.1 4468438.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5369684.8 4572632.2 0 0 6031624.3 6344916.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4829003.4 4891182.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11535437.4 7421440.1 0 0 7090975.1 6601853.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1294234.4 0 0 0 908993 0 5397930.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5598702.7 6008167.5 0 0 10050077.7 4787507.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1049330.1 0 0 0 0 7242697.8 3978166.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9548887.6 8169633.6 0 0 5732321.4 5241387.3 0 0 0 0 1975940.8 0 0 0 6429365.8 6893647.7 0 0 0 0 0 0 0 0 0 0 5976592.7 5535217.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4191558.8 4882285.8 0 13714527.6 345.1366_41.1 C05399;C08254;C09353;C09388;C10338;C15118 Melibiitol;6-O-alpha-D-Galactosyl-D-glucitol;Clusianose;Calaxin;Deoxyelephantopin;Echinone;6-((1S)-1-(Acetyloxy)-4-methyl-3-pentenyl)-8-hydroxy-5-methoxy-14-naphthalenedione;23-Dihydro-2-(4-methoxyphenyl)-567-trimethoxy-4H-1-benzopyran-4-one;4567-Tetramethoxyflavanone M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=PYZZIILDSAJNLZ-QZNPSGCDSA-N;NA;NA;NA;NA;NA 345.1366 41.1 3;3;3;3;3;3 345.1995_65.4 36583566.9 8288179.2 0 0 7111440.2 7384936.4 20221380.9 14308225.9 6698147.9 10866183.8 12758033 7687133 7491367.3 21663037.7 11636907.4 4419334.2 6410070.8 9158866.6 14834890.3 9362382.4 9388232.9 8930022.9 9429344.8 6897115.3 12301136.9 0 0 6768834.8 29686335.4 33962829.1 10780884.6 5577481.1 7981956.8 8247396 22665148.2 6512154.1 0 0 7281988.3 5621264.7 0 0 6555413.7 9816410.5 0 12013922.3 8391189.9 13660859.6 0 4419990.3 0 4492541.4 12660009.1 13711421.2 19312844.6 13454995.6 0 7045079.2 13469497.8 13255680.6 7427139.6 5263186.6 18071192.3 12449762.4 33555586.1 13509941.5 19502304.5 11967878.9 29456867.5 21686866.7 2922793.2 5346749.9 5813912.2 22462158.9 0 17868305.3 7535239.2 13265677.2 8620610.2 21807341.4 0 17459738.8 19317463.1 21981063.8 5733864.1 5811926.7 6279843.1 4247419.2 12307584.4 1263385.9 5177617.8 0 2935598.6 3884813.4 4533275.4 13114522.3 12777995.2 0 0 4137917.3 3560494.5 0 0 12801678.2 0 7140510.5 17950258.5 15449369.5 9087304.8 18463807.1 12188477.1 10612039.7 22163322.9 17132791.4 4040287.1 7724786.7 12588606.9 6838586.4 7656806.8 5285287.8 9267223.3 14375765.3 2308324.8 0 17284221.2 8245089.9 26302445.8 4248754.9 10937747 7555326.1 6424628.4 14146066.1 16554218.5 11552266.1 5621499.7 5074844.4 8412216.8 0 12617574.2 8938861.9 9380697 11907052.7 4886997.2 2031912.9 21341306.6 21424482.6 41096101.1 9182358.8 15500080.8 0 0 0 6418045.8 10806138.8 22231462.8 0 0 0 2753286.1 7397159.2 3706861.7 0 0 3389967 22496061.1 16426912.7 15786107.6 23574110.9 6859833.8 4464115.7 4034209.4 14286020.9 13148473.6 0 0 3519005 22868450.7 34362494 23161853.1 10916452.8 13251977.5 9635138 5723345.1 0 13591931.9 7321019.3 9385272.3 18320367.6 27362511 6106949.7 7294562.2 9731790.5 8704304.6 0 9355698.3 14974160.3 6936246.7 0 0 0 0 0 16821283 7435178.8 37875365.3 19871881.2 0 12740591 24660926.9 19890354.6 13055757.2 11840133.9 4121837.5 16739006.4 15691297.1 16223081.6 18153881.9 28045163.9 4837299.2 12079045.1 11046531.7 9155142.3 4910235.1 8228787.1 9480116.1 3838604.2 8640548.5 6877794.5 6763217.7 15435705.2 9650370.3 7457613.6 7010664.5 4756700.1 0 4627931.5 5240820.6 5595112.5 16109306.8 14750626.3 6772234.7 3443275.1 5433147 0 0 0 11422876.5 345.1995_65.4 C20168;C20169 (-)TAN-67;()TAN-67 M+H;M+H Multiple NA;NA 345.1995 65.4 3;3 345.2048_26.6 0 0 38154861.8 30655434.5 0 0 0 0 26499555.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23449989.1 31831959.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 39775635.7 41774036.1 21270144.2 0 8549282 5036855.1 3047337.1 0 140957690.8 164874467.2 0 0 0 0 0 0 0 0 2578998.2 0 0 0 0 0 0 0 3781906.3 14285030.7 0 0 5253786.3 0 106323120.9 0 3304227.8 0 47463440.5 1828135.5 46202706.8 2131577.3 0 0 0 142502266.1 0 0 0 4250999.5 0 5440307.9 8747359.7 2137557.7 0 16355321 19077023.4 0 175196396.3 173489113 0 0 0 0 0 30762664.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 42063997.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3514771.6 10479154.8 8549149.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6610926.2 3327105.5 0 0 0 0 0 0 0 0 0 0 0 97261005.6 0 0 0 0 0 0 0 118226924.5 0 7550284.5 0 0 0 7671867.2 11741147.8 0 0 0 9845763 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15109906.2 13869207.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135275880.8 0 0 0 13481263.3 8679520.1 0 345.2048_26.6 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 345.2048 26.6 3;3;3;3 345.2275_29.1 3307550.2 15366311.8 24483402.5 25188363.7 0 0 2209009.6 0 0 0 2974946 0 2754960.6 0 0 0 0 0 0 0 0 7308626.5 0 3267672.5 2407968.4 30251094.4 22310289.3 2832678.1 0 2856417.6 0 0 0 0 0 3236615 2913166.3 3721425.2 2934400.2 2088838.5 54279555.1 0 0 0 8656802.6 14342838.8 0 0 19188862.2 19368789.7 22208372 17920301.2 29974238.9 34979417.6 0 0 0 0 3007146 2417714.4 0 1967857.5 0 0 2194301.2 0 0 0 2057602.8 4473846.9 0 1246599.2 0 0 33116802.1 28197874.2 0 0 1260672.6 0 0 4241160.6 0 0 0 0 0 0 0 1898535.3 3147436.5 0 532229.5 0 0 3024483.2 0 23049710.3 25948451.7 20000118.9 18831293.6 28541188.4 27348334.6 1271373.5 0 0 0 0 0 0 2054084.3 0 0 2161782.5 2052507.6 0 0 0 3167201.5 0 2693346 8821269 0 29060698.9 0 0 0 0 0 0 0 0 0 0 0 0 0 186951.2 3498081.7 0 1849938.9 0 6897119.7 2130803.9 0 1744448.8 34618005.2 30961182.8 19593110 17900807.5 34795360 14084813 0 0 0 0 0 2637443.8 1300429.9 5311681.4 0 0 0 2378860.2 0 0 0 0 4017619.7 1627051.6 1984758.5 3256688.4 2648721.6 44296535.1 17701813.2 7542726.2 0 1448347.8 0 0 0 0 0 0 0 0 0 0 0 5271259.8 0 0 0 0 0 0 28458846.8 27298334.9 19080218.9 20918780.3 28133415.2 26029612.4 3003124.7 0 0 0 16398360.8 0 0 0 325750 193586.9 733396.8 891651.7 0 405164.8 0 0 0 0 0 0 24188730.1 31181614 0 696634.3 4525019.9 0 0 2476248.9 0 0 0 0 0 0 0 0 0 0 0 0 0 25395969.7 24484324.6 24427939.5 2002377.4 345.2275_29.1 C10754 Argyrolobine M+2ACN+H Unique NA 345.2275 29.1 4 345.2421_26.5 0 8746376.1 0 0 0 0 0 0 0 0 13003265.7 0 0 0 0 0 0 0 10886738 0 0 0 0 16095428.8 0 0 0 2098991.1 0 11080795.2 0 0 15491470.2 0 0 13951737.5 15619655.7 0 0 0 0 0 0 0 0 0 0 0 0 0 13322015.2 11976718.1 0 0 0 0 0 0 0 0 0 13101972.2 0 0 0 0 0 0 0 0 11674543.5 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 6962377.5 11352619.7 0 0 0 0 0 0 0 0 0 0 0 0 0 17292221.5 0 10271295 15335342.9 0 0 0 15587439.4 0 0 0 0 0 0 7686793.8 0 0 0 0 0 0 5005053.2 0 0 0 0 0 2745824.9 0 0 0 0 0 0 13333656.3 12147343.6 0 0 0 7488730.1 0 0 0 0 0 0 0 0 7506662.8 0 12063175.8 0 0 0 7354693.2 0 0 3606363.1 0 0 0 6902908.5 11490329.1 0 0 0 0 0 0 0 3789415.7 0 0 0 0 0 0 0 0 0 0 0 0 0 16353043.5 12675687.3 0 0 0 0 0 0 0 0 0 6479859.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19814927 0 0 0 0 0 0 0 0 0 0 0 11790324 0 0 0 0 0 0 11078714.1 0 345.2421_26.5 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 345.2421 26.5 3;3;3;3;3;3;3;3;3;3 345.2634_26.7 0 0 0 0 3110475.1 1898373.9 0 3072104.5 0 0 0 2237439.1 2429387.2 1964384.2 2061910.3 2613840.7 0 11375811.9 2661281.7 2023946.9 2649612.6 0 2177226.2 3682198.5 0 0 0 0 2319435.1 3898660.5 0 2677490.7 0 2267627.4 1964684.2 0 0 0 2617672.4 0 0 2104348.4 2518038.8 2463009.7 0 0 2569674.5 2413268 0 0 0 0 0 0 0 0 0 6056697.3 0 3587649.1 2347028.8 0 0 4159610.8 1819049.6 2527427.5 2017974.8 0 1514838.4 0 0 0 0 0 0 0 0 2771655.7 2059638.2 2736859.2 1002750.3 0 2557350.8 2364483.3 0 1029203.8 2685359.3 1343109.4 0 2551393.9 4161629.5 0 3017542.6 1775969.9 0 776905.9 3080240.2 0 0 5743886.1 0 0 0 3232542.1 0 0 0 0 0 0 0 2476580.4 0 2347120.6 0 0 0 0 3050056.6 0 1405431.4 7295039.1 1960763 0 924666.7 2301967.2 0 0 4283283.5 1330462.7 2002248.6 0 0 0 2474720 3395336 2956405.8 0 0 0 0 2074798.9 0 1829067 3425971.1 0 0 0 0 2114211.3 0 0 1971938.1 4472282 2062833 5284018.3 2338086.5 1862058.2 2573356 0 0 1848932.1 4072819.7 1980140.4 6325982.1 0 2071854.9 0 6425822.3 2291068.8 4233075.4 0 2000063.5 0 0 6432809.6 6598680.1 1882365.3 0 0 2512306 1176193.3 0 0 1148943.3 0 0 0 603826 2360640.4 0 2240196.1 0 0 0 1569822.4 0 0 0 0 0 0 0 0 1652432.4 0 0 2761608.3 0 0 0 1382932.8 0 2812125 0 0 0 0 2321925.2 0 0 0 0 0 1225705.6 3534676 6342058.3 1704126.8 1221117 0 0 0 0 1628211.5 0 0 2066024 0 3412567.8 0 3035629.8 0 0 0 0 0 0 345.2634_26.7 C09860 Cernuine M+2ACN+H Unique NA 345.2634 26.7 4 345.282_26.1 4485032.7 0 0 0 6245354.6 21267876.5 11855604.6 3903265.6 16981504 29521188.4 5392628.6 12026658.2 3277530.9 1968504.7 3787364.2 708894.2 4069649.4 17287335.2 26127298.6 6798574 14234808.5 18890184.6 7628011 2382662.3 10963653.4 0 0 18297243 19877194.3 11105301.5 6319870.5 5229521.7 30836644.5 8389968.2 6020091.4 15148589.1 12225194.6 14622026.5 4130908.4 9107576.9 2419441.3 18783725.2 17629206.2 5836133.1 24642343.9 14782688.5 3084754.5 4503595.8 0 5066766.9 0 0 0 0 27043127.8 9776926.1 6851182.4 10599694.6 3759207.6 5501827.1 9238546.8 10953388.4 8032896.7 14146582.3 12628544.5 35852306.1 4501251.4 9230235.8 5084661 9008985.9 7401735.1 35376533.9 6747067.2 23451954.4 0 5476390.3 11229193.1 6535596.8 8938446.4 7628765.7 6067039.9 5781378.1 13562330.5 5379062.3 11593719.8 4174411.2 17288258.4 6973399.8 11811161.7 9225045 4277530.2 3736717.6 3423658 8907571.9 5530824.5 8526156.5 19655939.4 0 0 5732867.4 9874343.2 0 0 8656823 11454606 8522044.7 8689995.7 21144275.7 7661758.1 12239859.8 14697427.8 5283240.9 23176129.6 4826025.8 5851252.9 21075336.7 22301206 2887536.9 21251960.2 11137968.1 5930645.2 7745423.1 5697405.7 0 6776109.7 13344615.6 8770138.5 4004192.1 2751717.1 8270551.3 3573835.9 39373286 17502709.8 8914870.6 6453330.5 25025974.3 4434436.2 0 7852803.8 5911880.7 11501084.2 28237639.2 4857708.1 4429877.2 16036105 8571108.1 0 0 0 4699161.2 0 5422037.6 8101760.5 7496831.9 8644954.3 4919594.2 11657972.8 4167267 4196838.2 19151025.9 18265301.8 13588780.4 3143468.1 5741895.5 22915228.7 37815781.7 10687726.4 7026716.5 12372277.2 5691185.7 2796573.5 14092531.2 7020425.2 0 0 6424024.4 4396665.1 9151961.1 26739018.9 15192662 30888354.9 10700593.3 4573786.4 15730868.4 10242816.3 4970718.8 23942659.7 16446130.7 12586492.5 8074911.1 5447986 2940869.1 17664547.8 12312495.7 25599545.5 6485272 0 0 0 0 0 0 15913915.4 5978273.9 8411947.8 12815430.6 5623971 5442782.4 16936342.5 12132704.7 5315134.5 6856060.6 19362211.9 4195032.6 20759293.1 4189833.5 40294214.9 19565170.9 3687010.9 18921410.1 8576320.6 9969574.6 0 0 2866998.7 13814892.5 3253206.1 13022777 5578873 8305240 24240838.5 18232983.5 6790556.2 8163931.6 0 7357600.1 4786609.8 14946716.9 17695368.8 5388817.5 3147580.8 9106543 4538639.5 0 0 0 4736216.9 345.282_26.1 C19658 Cardanolide M+H Unique NA 345.282 26.1 3 345.2999_26.3 6750832.8 0 0 0 10431919 10523239.7 7400454 9741666.7 11604107 18532324.8 8441157.6 9754342.4 11036503.4 7757219.9 9137686.9 11808665.3 10214726.6 11461123.4 12924296 14800971.5 21352153.4 12362014.7 7689814.7 10335968.6 13812415.9 0 0 11978274.3 12584326.9 8874313.2 13602258.6 9503134.3 10475814.9 16133640.9 7688227.8 8514241 13202656.9 12154409.7 9308305.9 11978802 7468956.6 11211859.9 14055621.1 12298000 13841644.4 10132508.5 14183291.1 8019135.5 0 0 0 0 0 0 11044233.9 9451410 13972442.2 14566020.2 6838186.2 12121034.9 9735148.3 12483075.1 9808874.7 10929501 10078695.9 16810441 6678920.9 9924454.9 12388818.5 15937039.6 12307428.8 13327218.3 8442116.2 14147253.3 0 0 7259713.4 9842385 14364999.5 16999478.9 7585015.9 10137292.7 12781083.3 10678375.8 8028367.5 6045465.3 10152582.5 8722479.6 14458689.8 12620255.8 8400384.7 11123527.7 10423888.6 11804715.9 12619453.5 12751980.6 15482492 0 0 5001216.9 0 0 0 8208284 18814595.9 12137251.3 10947576 10289907.5 14680035.8 13890373.3 8804312.3 10757310 9405310.9 9202421.4 15890987.9 8168578.2 10016841.8 8670645.9 13145849.2 12472523 7654335.7 12087572.1 12371235.1 0 13111737 15657914.8 7853525.7 9869102.6 12936468.8 11011485 8144771.1 11956809.3 9207723.7 12143262.3 12043945.7 13459684 10482340.8 1506293.8 12216283.6 12403932.5 8936659 12367289.2 8014361.6 7543413.8 12762929.6 14325012.3 0 0 0 0 0 0 11624963.7 7424559.4 9754763.8 7692024.1 13692447.1 10342655.4 10204405.5 12824451.3 9354271.9 8875031 9973900.9 19557584.8 8297698 13943721.5 13758279.7 14916391.5 10146082.7 11691745.6 13688771.1 9523754 7595209.7 0 0 8228560.4 16213129 8576741.9 15552489.7 8417558.3 9863053.5 8346284 11353715.5 14842122.7 14808704.4 11641982 9924058.3 10821558.9 7768419.9 13213349 7583968.5 10295586.8 10889846.5 13612426.3 17546482.7 10339080.9 0 0 0 0 0 0 13100187 13091833.2 7813605.9 10920666.7 10547158.9 9050937.3 8215878.6 14471802 10201086.3 12126979.5 13197543 8405162 12427781.4 10000176.2 12475895 12751615.7 13487458 11698445.5 15583447.1 9821679 0 0 12966177.5 11098837.7 8843020 9693116.5 14911299.9 11439025 16419837 12221755.6 8599336.8 11880358 149174.8 10517292.4 10406833.4 10994230.3 10408395.2 12801780.8 9113131.1 12666355 9885857.3 0 0 4223445.5 9326141.5 345.2999_26.3 C19427 Glycidyl stearate M_[+5] Unique NA 345.2999 26.3 2 345.8585_62 0 0 0 0 3351421.6 4924120.5 1595456.4 5041250.6 2228697.5 2006577.6 1891091.5 3492328.8 1138354.7 846969 1481164.7 2851745.6 3216803.8 2493349 2441670.3 1545066.2 1991310 1377981.4 1385687.5 1467288.3 2558137.2 0 0 2868179.5 2477964.1 2167198.6 2853372.9 1579066.8 1823229.8 1518147.7 2456807 3894279 2021294.8 1882719.7 3505251.8 1260127.9 837314.1 1525026.3 2479486.3 1635021.5 2248485.4 1122290.5 2292385 3074756.2 0 0 0 0 2234976.2 1381348.6 1539427 1966017.4 1761234.9 1581084.1 1833341.6 1712260.6 2006053.8 1367800.6 1940888.7 1669936.7 1374145.4 1801574.5 1992397.7 1096364.7 2254396.4 1566726.2 2764206 3467486.3 4863251.6 1682995.5 0 0 1941210 3151701.1 1865870 1738244.6 2565680.5 1790257.5 2183319.2 2138423.5 2495015 1791408.4 2187119.2 1407691.4 3264761.3 4520758.2 2842883.4 1379790.5 1618284.7 1957055.6 2164203 6129180.7 3165160.8 0 0 0 0 0 0 1332681.8 2017577.6 1463238.8 1602725.9 3811113.2 3220339.9 1892300 1623567.8 1778342.9 1430555.2 1663943.6 1346514.8 2281134.9 3405855.5 0 4314463 2601544.6 4481035 3196580.6 2741569.8 0 2466843 2778927.6 977092.2 2192805.1 2241159.3 2501703.6 1764869.8 2447304.8 1856067 1664162.3 640384.1 3007829.7 3763343.1 0 1652945.3 1616213.7 3544053.6 1312912.2 3181839.1 1006072.9 2034446.2 2725253 274890.8 0 1640021.7 0 0 0 2377205.4 0 2568759.7 1130414.1 2089654.2 0 1797199.8 3191276.3 2764856.6 2753683.7 0 5534624.4 2178214.8 2454661 2531665.6 1413231.4 0 2133293.1 1788503.4 907078 2325542.9 0 0 3651918.2 1482847.1 1464928.1 1725588.4 1882734.9 2136923.2 1802930.2 1836113.6 1205134 2861985.1 2197131 1659609.6 2216744.7 1479932.4 2412240.5 3652479 2208680.5 0 2185584.5 5545662.1 1952133.9 0 0 0 0 0 0 2054385.2 1333510 3188660.6 1625751.1 1339406.7 2275697.4 1588208 4334266.5 2168122.9 1815150.4 4417017.8 3301327.1 2662814.1 1679138.1 3031283.6 1560152 813350.2 1882458.8 1726673.1 3276549.3 0 0 1386512.8 1824879.6 3309702.7 1598295.9 1983817.8 2105730.1 2345453.6 0 1035238.7 721694.3 0 4179825.1 1820551.5 2349237.9 0 3829702.6 2781241.9 1241242.2 2904617.1 0 0 0 0 345.8585_62 - - - - - 345.8585 62 4 346.0093_161.1 1669677.1 1224448895 634203456.3 737554861.8 38368459.2 5257014.3 1142216.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 577707751.3 515300489 31549486.5 4626113.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 479960870.8 381580972.4 590797783.7 856157053 582175129.8 517450715.9 109805309.4 7686123.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1095854272 590179658 89154057.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 600206500 361927074.7 653971880.5 466579144.8 227929766.2 392159184 129835049.3 20905171.8 8750488 7424579.3 8043861 5731030.6 5795339 5788890.4 5685418.5 5726247.9 5658063.4 5557764.8 5491910.5 5741866.6 5382202 5317839.8 5030802.7 5153255.2 5294301.8 5012079.2 588943648.2 65753988.3 5707971.3 6296888.6 5419149 5332872.5 5498365.5 5352471 5104728.9 5332903.7 5361038.8 4978504.5 5156087.4 4985151.7 6332159.4 5084514.9 5081919.5 5393979.7 5199651 5396027 5338008.2 6230959.3 5316683 1372237632 840081305.6 632566269.4 162510314.8 271751697 111690983.3 35430563 22631056.5 17862796.7 14853527.1 14001648.8 14005337 13751653.8 13631701.3 13794769.6 13300433.1 13637831.1 13545241.3 13611991.4 15285991.2 13165133.4 13096596.4 13780461.1 13229302.4 13365485.4 13272671.4 13801596.3 1227552608 191305033.8 42787096.9 17418355.5 15574906.3 13876915.1 14284612.3 13981401 14094364.9 13544211.5 13147702.4 13649604.4 13520500.7 13327506.7 13278199 13921656.6 13106043.4 13311734.1 13460156.9 13218933.6 13243368.4 13151474.3 13806002.8 1286010496 458181395.1 519923769.1 590626231.9 361643239.7 359322852.9 61280780.7 4482868.7 257365.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1295642751 634902483.2 170956982.5 11412301.6 34045.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 577926117.6 215662590.4 475422349 87911857.9 346.0093_161.1 C04461 N-Acetyl-D-glucosamine 16-bisphosphate;N-Acetyl-alpha-D-glucosamine 16-bisphosphate M+H-2H2O Unique NA 346.0093 161.1 4 346.0317_109.6 751996.2 0 0 0 287086.9 675148.4 626106.7 838739.4 349938.2 424394.5 917422.9 473749.4 300696.3 337320.6 435946.9 252788.6 909608.2 276840.1 727910.7 983652.4 889087.3 775142.8 497202.7 595050.6 348660.5 0 0 395948.7 349857.4 777360.1 343140.5 721959.5 438643.8 770006.1 269837.7 830077.3 523349.7 382223.8 298358.5 849061.3 365537.5 317716.7 728087 464214.4 295656.2 957875 976465.5 242748 1340048 419950.1 0 0 0 0 453899.4 1728882.8 428314.3 240910.4 676196.6 687029.3 623616.6 332171.1 300323.1 404721.1 540937.7 310127.1 681527.7 588157.8 750292.7 831801.2 864593.9 1104129.3 456936.8 495493.8 0 0 457828.7 317802.6 608909.3 556276.6 406179.9 615687.7 736787.9 457029.1 576681.6 713656.9 313794.5 490655 488964.2 874903.5 721179.9 353441.1 728173 346162 621633.8 509945.5 274357.6 0 0 0 0 0 1549235.2 664101.8 693377.8 474183.4 784009.7 397904.3 402179.1 240739.1 462992.8 482642.9 507615.9 698231.2 482384.5 842881.6 489938.2 256728.1 463543.9 1275341 427524.1 902981.6 616067.9 486656.2 1112214.8 695307.9 248628.2 499024.3 296542.6 697782.3 547195.4 636760.1 525953 574628.6 562702.9 252219.1 670411.2 290863.5 385778.8 342421.4 689335.8 369414.8 387193.5 749423.2 470124.7 304178.3 0 0 0 0 0 513430.9 328347.2 845042.5 437714.5 192735.2 740391.4 400404.4 433462.1 825119.4 649400.7 397674.7 510900.9 857069.5 311239.2 957421.2 639130 523617.6 762994.7 308786.9 415437.1 762748 356587.8 0 352280.6 435950.9 489568.2 482327.5 382306 360343.7 1381891 456259.9 353609.3 1059294.5 335523.2 543794.7 696202.3 778485.2 880176.6 515344.6 520621.7 219107.7 536253.4 1271700.5 673999.8 412673 0 374539.4 0 203915 0 305515 714169.6 917842.3 943401.6 959697.4 1030144.9 359502.2 683332.1 961075.8 651890.7 222964.9 737694 656414.9 996725.7 671469.9 722638.3 559082.2 637301.5 793373.3 746359 665635.6 0 648456.6 470605.7 292481.4 900225 701475.1 410007.5 1048420.4 511571 332219.4 1000486.8 501443.8 94568.6 467513.5 843936.2 288944.5 926668.4 315373.9 382831.8 667829.8 418783.2 287887.7 322783.5 174653.4 463003.6 346.0317_109.6 C18593 Fenhexamid M+2Na-H Multiple NA 346.0317 109.6 4 346.0317_217.2 874396.1 0 0 0 800756.6 1143360.9 1095848.1 506426.4 731136.7 1355417.5 1010874.5 512326.2 526911.8 572459.8 1040775.2 1216875.6 505957 627637.8 869926.1 828543.5 782543.2 1038246.7 1182810.8 776941.2 597090.7 0 0 970646.5 875876.9 828014.9 672477.5 1063250.1 483844.7 834462.8 673392.5 1136609.2 940093.1 829225.3 690163.9 539056.1 842147 708063.3 1188849.1 840644.4 428353.2 763032.5 595506.8 538934.4 122841.6 187878.8 0 0 0 0 704032.9 1365245.8 864192.5 561602.6 581056.9 1140907.2 723152.2 1043875.7 1023061 1077909.3 1146949.3 988582.3 721796.6 1068576.6 1203380 651729.8 515750.4 633732.5 1155243.6 457864.2 0 0 939968.4 741937.5 532325.3 897513 779478.5 598572.7 1210820.9 603670.6 712497.4 505466.7 785948.4 482589.5 674202.5 179493.7 837850.3 428062.2 760364.4 856017.7 1108783.5 802703.9 711405.6 0 0 0 0 0 1052952.1 649029.9 742554.2 1060877.2 687322.9 797236 765843.6 616255.2 979484.9 630182 870230.2 478241.1 616171.4 1063392.9 706503.9 933271.8 900776.6 509470.7 1000713.2 622302.9 499210.5 150995.1 724876.6 390857.1 955524.2 1021380.7 1610415.3 1193303.3 518867.5 612526.8 990022.9 1223086.1 659722.3 638413.3 856105.6 521137.2 405010.1 507171.7 690060.4 1054000.8 800171.3 672960.5 693981.5 712107.5 0 0 0 0 0 638507.5 790706.2 796005.2 501056 550725.9 951199.3 357746.3 288215.1 642122.6 524113.4 1264897.5 933155.6 695158.1 592489.4 679086.3 506436.3 636930.7 1090507.6 744803.8 985034.6 828554.1 1066724.9 0 929307.6 965924 1000571.4 829571.6 729879.3 670790.3 1168390.8 867215.1 401944.2 601108.4 727024.1 452150.7 1096400.3 646000.8 647401 1125123.3 1499015.6 1050976.2 691445.6 781270.1 1235993.4 590892.3 0 382376.6 0 521571 0 801435.9 779748.7 1244051.2 535593.2 1038877.9 925660.2 863304.7 353278.2 946002.4 818504.4 1082268.5 896623.4 232422 484373.4 265666.4 739938.8 1102116.2 644308.5 746443.2 1189215.6 1049127.8 0 0 765572.5 403098.9 973864.5 882307.2 761867 1304421.8 1221307.5 843602.3 956972.9 800566 253310.3 780248.8 939832.7 537267.3 731275.6 500462.1 778156.7 663247.7 623923.1 1089641.2 805395.6 737150.6 493773.4 346.0317_217.2 C18593 Fenhexamid M+2Na-H Multiple NA 346.0317 217.2 4 346.1085_82.9 85638.4 0 0 0 352204.5 2039272.9 2058321.7 1657937.9 1536345.6 543995.1 793050.9 2345709 1503117.1 1100744.4 1585069.6 1445965 407056.9 1847148.9 0 857638.1 1487156.4 1799505 826592.2 1480888.1 1591621.9 0 0 1283563.4 2538339.5 461251.3 1768950.1 2032308.9 806128.5 2429642.5 1889875.8 1213399.6 579034.5 1481210.4 821226.6 757995.7 0 1313273.1 1480547.5 0 0 1709558.1 391277.7 0 0 0 0 5750778.9 0 0 675895.7 1034616.4 851880 0 813475.6 518551.8 1774362.2 868958.6 790822.4 429407.9 1289336.4 497582.7 1336057 858682.3 513506.3 2142529.5 0 702317.1 480084.1 0 0 0 406109 1837549.9 0 0 0 1729500.4 522302.4 706372.4 0 1483511.8 520815.1 977247 655639.1 733524.3 775135.7 0 441882.8 944211.5 672510.2 1007573.4 0 0 0 0 0 0 0 1145602.5 3965695.1 0 1503603.8 168110.3 122742.7 3115497.5 1198983.4 0 0 101000.3 0 1205674.6 670308.7 491259.8 1241929.8 426130.7 622329.2 854570.9 875872.3 0 884467.2 143097.3 2486827.8 1080886 599978.6 0 659750.8 905593.4 0 0 204001.9 986753 922476.1 0 701920.5 447744 556094.6 759740.3 546501.5 558299.4 598621.6 0 0 0 0 0 0 0 2339435.8 390108.6 275988.8 1714299.5 1464832.1 1727122.5 331168.6 510734.9 1058984.7 761248.8 488105.4 287589.2 0 0 317918.5 0 848959.5 219410.8 0 434165.8 1558088.9 0 0 0 1061223.5 0 554184.4 0 0 1088666.9 1339257.4 0 0 378776.6 0 281740.8 0 0 1479711.4 0 0 0 0 1851261.2 0 0 0 0 0 0 0 0 0 0 432113.1 1296754.9 333341.1 0 0 2799669.8 0 0 0 0 0 0 184660.5 951867.4 0 1609354.2 0 0 0 1580156.9 0 0 0 1663305.2 1359925.1 438554.1 48524.4 810491.8 0 252998 643494.4 948717.8 707783.6 1011025 0 1343962.2 0 0 0 0 1459230.4 346.1085_82.9 C19064 Nitralin M+H Unique NA 346.1085 82.9 3 346.1281_69.9 1346705.2 613290.1 11397706.6 12337179.3 1430278.3 0 0 0 0 0 0 0 1181506.9 0 0 0 1187146.5 0 1735652.8 0 1540361.7 0 1688304 1692803.2 0 15353300.4 12492421.3 0 2665269.4 0 0 0 0 0 0 0 0 2045910.8 0 1207078.7 1702139.3 0 0 1354300.4 1987948.9 1546051.1 2264411.8 2574998.2 13419553.6 11095060.5 1876537 0 15182424.7 20586232.3 2959923.8 2815227.1 2840808.2 3058937.4 3613245.2 3347757.8 2554119.1 0 3090133.8 2282314.7 2463202.2 2114361.2 1936043.8 1035541.2 2401804.4 1752397.8 0 2777545.4 1769867.4 2026911.8 16464192.8 15734570.5 2383302.6 3789569.9 2876496 2722993.5 0 1593122.8 3517327.7 1905053.8 2230910.2 1541382.9 2034966.4 1979009.7 2024850.1 2058905.5 1897449.1 2400883.6 1797550.9 1238989.8 1076548.6 1608195.6 2228745.2 12635155 13632826.9 302919.9 1704584.4 20959053 13483487.3 1855403.3 0 0 2265513 2380811.2 2917032.7 0 0 3404967.7 3250343.9 2429904.4 0 2194440.4 2086107.6 1187867.1 1675888 1940664.1 2428912.5 0 3198791.9 16841584.7 1980138.5 1885014.7 2440687.1 0 0 0 1842532.2 0 2917636.1 2338374.3 1789483.6 2201468.6 1689929 0 0 1973240.5 2213835.1 2092008.4 1858232.3 1707052.8 1788592.9 1566705.7 8579238.7 15965656.3 2757878.7 3395243.4 15462700.3 12855265.7 0 1871217.5 2844929.8 0 2295313.8 1848071.3 1784725.8 1684533.9 1917711 1620793.5 1768669.7 1454993.1 0 1704175.4 1846143 1997211.4 0 2026811.9 1843218.4 2322614.7 2197926.4 9761652.9 12566467.7 5635063.5 1088744 0 2356812.2 3240416.5 1221125.7 2169422 0 0 2014224.3 0 0 2171150.5 2325916 1927634.6 1836180.4 1614761.1 2828162 1276227.3 0 1804122.7 15892541.6 20326588.4 823174.5 947249.3 9816517.5 12398439.6 2118381.4 1645930.4 0 0 1676271.8 2144775.4 2239482.2 3508201.6 4299697.2 2893197.3 3187232.7 2301031.6 3085428.8 2251872.3 1701852 0 1465190.8 1031120.5 1660488.7 2074357.8 16180512.2 15587604 1931698.4 0 2094445.4 2213840.1 2254862.2 2344321.7 0 1371062.1 1576588.7 0 0 1441687.3 1342195.8 0 1418621 0 0 1925759 1083809.3 14653377.9 15040716.8 0 2214759.4 346.1281_69.9 C08520 Candimine M+H Unique NA 346.1281 69.9 3 346.1456_86.1 0 1848276.1 977319.5 0 792959.3 1122623.4 1696207.5 1491522.3 1327830.9 711285.2 1875852.5 1325797 1569575.3 1407145.8 2117469.3 1313969.9 1520951.6 1799227.6 0 1983825.7 1670416.9 1130159.4 1428953.8 1145206.3 1634425.1 0 0 1526912.3 0 1272282.5 0 1342653 1140993.8 893298.5 1777147.9 1218746.2 1392320.1 1157023.9 2228339.5 1458755.3 924297.9 1495070.7 2018602.2 1453588.1 0 1372173.3 925376.6 1349377.7 0 0 367722.1 868040.1 0 0 1171157.4 1027400.3 0 0 1310419.2 2069274.3 1061571.8 1270548.9 1728359.7 778929.7 1065959.5 2021505.7 1757689.7 1878795 983936.6 2644980.5 1511449.4 1579596.5 1371223.9 1243857.7 0 0 917618.7 2089590.5 0 1185774.6 0 1836290.8 1097548.3 1532815.8 0 928424.9 1108678.3 1470745.4 1562981.1 1144192 1787004.9 0 1379935.3 928773.7 1234550.6 1277427.7 1319996.4 0 0 1168026.5 1111197.8 0 0 1232143.3 0 0 1154900.7 1114493.1 1008189.2 2297786.4 1501125.7 0 2316693.3 1097367.5 1998170.1 1525667.2 1434419 1145759.2 1637570.5 1150472.1 796448.8 1791803.8 1081163.7 538101.7 1622925.6 1179061.3 1803038.7 1550330 1289618.1 2102302.8 1561106.9 2123764.6 1166456.1 2394364.3 1257761.1 2006098.7 1857463.8 0 1705444.1 1001154.9 1589321.9 1120206.7 948528.9 927244.7 1514588.6 2194410.4 0 0 0 1083749.1 0 0 1035518.7 1525963.1 1120727.2 1393583.5 1204476.1 1414378.5 645165.6 1116884.6 1263534.4 1320708.7 1025497.7 1210851.4 2094955.1 2896248.2 1122895.1 1156413.5 1322567.8 992991.1 1381744.7 1226924.8 1335677.6 0 0 1060030.3 1669113.8 2351107.1 1402262.1 1602956.7 1936369.5 1165217.8 1989631.7 1186997 1094448 1561213.8 2293551.5 1423179.5 1780572.4 1467200.5 1300207.9 1252444.4 1707666.3 1425182.7 2915707.4 1663174.3 858083 0 1658754.8 1001235.5 0 0 1340247.4 1391150.8 2526491.5 2335199.8 1057342.3 2063605.9 1585092.7 2141543.3 1999587.2 1208111 1896880.8 2083603.3 1795230.2 1607164.6 1185521.7 1530808.3 1046737.2 2077635.3 1302015.4 1737830.5 0 0 1181510.2 1628068.8 1959737.1 2074917.4 0 1737440.2 2007103.2 1838012.5 997227.5 1066053.2 0 880867.4 1315204.7 1464249.2 1464840.1 1269701.6 2238677.8 1669691.1 1166582.6 0 0 1384683.2 569560.7 346.1456_86.1 C05556;C07768;C18469 delta-(L-2-Aminoadipyl)-L-cysteinyl-D-valine;N-L-5-Amino-5-carboxypentanoyl-L-cysteinyl-D-valine;L-delta-(alpha-Aminoadipoyl)-L-cysteinyl-D-valine;ACV;Azelastine;Imicyafos M+H-H2O;M+H-2H2O;M+ACN+H Multiple NA;InChIKey=MBUVEWMHONZEQD-UHFFFAOYSA-N;NA 346.1456 86.1 4;4;4 346.2418_28.5 0 0 0 0 0 2078257.5 3178663.6 5360457.6 0 4223917.5 2838426.6 0 858731.8 0 680470.5 0 0 0 913426.8 0 1916203.7 4434881.6 0 0 0 0 0 568645.4 4394891 0 0 0 3249071.8 3559476.5 0 1132223.7 0 0 0 1830219 0 6630789.3 1404926.6 0 3419441.4 2272099.1 0 0 0 0 0 0 0 0 0 2526889.9 0 0 6753191.2 0 0 2119176.8 1785877.1 0 0 0 1705092.8 0 1681062.3 912847.5 0 0 0 4693907.1 0 0 0 0 0 0 0 1426163.4 0 0 0 1323240.3 0 0 2218525.2 0 0 0 1425989.7 4488896.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2205528.6 3617023.5 0 0 0 0 0 2073443.2 0 0 0 2338057.7 0 0 0 0 2871961.6 2734731.5 1433125.9 0 0 2599452.9 804525.4 5840480 7065582.1 0 2275793.1 0 0 0 2269746.1 3018730.6 0 1629999.2 0 1453189.1 0 3175501.8 0 0 0 0 0 0 2895744.6 0 0 0 0 0 0 0 1625988.6 0 0 0 619748.7 3600639.7 2644152.5 0 0 0 892267.3 0 0 0 0 0 0 0 3195232.1 0 0 2259857.1 0 2919702.9 0 1422340 0 0 2731727.6 0 0 5646997.6 2032477.9 0 0 0 0 0 0 0 0 0 1980254.6 0 1625338.6 1631951.5 0 0 4502727.7 0 0 0 1721238.9 0 0 957023.1 0 2056277.9 0 1203853.1 2229233.9 2385976.1 0 0 0 2026979.6 0 0 1545875.3 0 1444629.8 3238261.2 1808918.7 0 0 2335243.5 1617266 3513480.7 0 0 0 8201093.9 2755839.4 0 0 0 4937150 346.2418_28.5 C17984 Istamycin AP M+ACN+H Unique NA 346.2418 28.5 4 346.2585_21.2 2655549.1 5212413.7 4419862.5 3020865.4 6178369.9 4249265 1317381.7 4249497.1 3869816.6 3566740.9 4670392.4 749232.6 2213500.6 370673.4 386453.9 1850422.9 566409.9 8192505.1 1859059 2673165.3 892674.1 3671949.7 957450.1 2812801.4 3450036.3 4224091.2 3797371.4 2906091 1604714.4 3398292 607549 3162843.1 4562057.9 594682.4 363157.7 4147069.1 5163757.5 726825 3903508.2 2595415.3 17250162.7 365106.2 629993.8 1231995.5 4041655.1 8286385.6 1173334.1 4118767.5 4580608.1 4414154.7 5182423.1 5618483.1 3211946.4 2054632.8 2912708.6 2378310.2 12569951.2 15774088.7 3616113.1 2766140 2297567.4 4759588.9 4407077.4 2644418.2 1463068.9 4282577.7 922347.2 3973494.2 3381970.5 3380067.7 4832603.4 1347873.2 1152400.1 2952423.3 4268723.1 2689781.8 1400129.4 1184585.9 737427.8 797894.4 7870541 2169885.7 1243077 1746536.9 1524891.6 894995.6 4745393.6 2025700.1 1964694.8 1646998.9 1864084.9 705446.8 661817 4706484.5 659043.2 1351147.8 5262137.6 3029086.5 3925417.2 5534080.9 7425006.6 7198624.3 5502859.4 2389769.2 0 0 1462753 2180162.8 5401.1 1298880 4249881.7 3596023.9 2098058.3 3112130.6 6433665.4 0 885391.4 5301307.3 2585762 7408042.1 4487940 8737813.8 3912807.7 2005645.5 1197510.7 734625.5 492123.3 5167099.4 4234754 719056.6 0 0 0 6921597.3 873497 2536835.9 0 3929292.4 4773425.4 1568283.2 3042568.8 1272488.5 5133512 2273652.5 3685365.4 0 2769050 3379658.7 8355479.7 8365452.8 8377689.5 2090081.3 1520675.1 274123.8 146361.6 1891163.2 1026472 5713137.2 4624379.5 2431621.6 4670267.3 3874618.3 3224819.8 3205037.9 1122975.8 1985344.2 1526807.5 999774.3 11336702.9 245512.2 1174492.9 1316440.1 3547929.9 7453233.2 5892704.8 4370659.6 1983673.5 874143.4 4737992 3077111.2 9375478.2 2501691.6 0 361694.6 4967619.9 2952830.4 0 0 1036161 4611609.8 3694655.8 4522683.8 349748.8 3897532.9 0 3240321.3 1931066.3 0 6469471.3 6211935.5 3917252.8 4028376.1 2234793.7 3204077.3 2293915.4 1856736.1 5389001.8 3278809.2 628495.4 2704564.6 2328979.7 2779054.3 7200994.9 3797391.2 2706682.5 2895234.2 442783.4 267644.8 1938329.5 3387121.3 1321811.1 3187029.9 1433953.1 1853520 3160615.9 551937.5 4118177.2 4358252.7 174906.6 5554258.7 1484242.7 4232433.8 1248233.2 744285.8 10954446.7 947734.1 7091085.6 1144306.2 3657360.8 3644392.9 15654769.5 3790052.4 3738988.8 2786359.8 3459951.2 5463440.4 537391.3 346.2585_21.2 C19135 Triapenthenol M+2ACN+H Unique NA 346.2585 21.2 4 346.2862_24.4 0 0 0 0 0 0 514780.5 0 686955.7 655182.4 2016060.8 1446722.5 0 0 0 0 0 0 934766.8 0 0 612589.5 1135180.5 0 3493330.2 0 0 0 0 0 0 0 876639 0 403337.4 0 0 636242.1 0 0 0 903691.5 0 0 712848.2 507389 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 600187.5 0 0 0 0 0 797547.4 0 0 0 0 0 0 0 0 0 0 1128179.4 0 0 0 0 0 743839.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 481554.4 0 374750.6 0 0 1447251.5 0 0 616314.5 524820 0 410392.1 0 0 0 0 0 0 0 1149307.2 0 0 75753.3 0 1629211.6 1144814.6 0 0 728182.9 0 0 0 0 0 1530815.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 805017.9 1636245.6 0 0 0 0 0 0 0 0 0 0 0 0 700289 0 2480829.3 906890.4 0 0 0 0 0 398115.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159378.3 0 0 0 0 0 0 0 2020049.2 978134.9 0 0 0 0 0 0 0 712644.9 0 0 0 0 0 0 0 0 0 0 0 1114407.4 578366.5 0 0 0 0 0 0 0 0 346.2862_24.4 C07311;C10576 Stanozolol;Androstanazole;Cannabisativine M+NH4;M+H-2H2O Multiple InChIKey=LKAJKIOFIWVMDJ-IYRCEVNGSA-N;NA 346.2862 24.4 4;4 346.3033_25.6 1462226.2 0 0 0 1771584.2 1894024.6 4275017.8 5231998.8 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1675147.6 0 0 0 1953441.9 2086693.6 1519024 2868314.2 1906171.2 3492207.3 1288256.6 3882162.1 1262093.6 3081964.7 1979740.2 3299144.5 4280386.5 1766188.5 1655330 0 1660011.8 0 1658692.6 2564563.3 0 0 0 0 0 0 0 1792506.7 1726264 1499502.8 1651314.1 1483966.3 2544512.4 2165224.8 2414335.3 2187820.3 3369888.4 1291385.8 1756000.9 2303611.5 2333935.1 3597573.5 2085043.5 4259509 2245975.2 2783510.7 0 3709765.9 1155340.8 0 3220504.2 2115557.2 2417602.6 1406191.4 2484213.3 1856173.8 1846740.2 3756161.5 2430601.7 1501174.5 0 1439589.4 3251691.8 1585695.3 2618527.2 2111975.9 4207982.3 1385350 5031269.5 0 0 0 0 0 0 1506541.4 1717665.3 4090035.6 2510414.7 1458912.2 1914967.6 1753788.9 2207415.4 1775295.7 2470088.9 1897022.5 1457993 1856759.2 3815598.8 2940592 1472958.7 1260588.1 2068617.7 1404031.8 1581680.1 6138979.2 0 0 2000584 1743251.5 1465062.5 2599354.1 2980421 4167423.2 2265076.1 1695049.4 4780800 2251129.1 3275352.8 2282052.9 2632478.1 2895622.4 4533408.9 3476097 1833995.1 3949632.3 2081795.1 1834493.1 3588841.8 0 0 0 0 0 0 2241499.8 1985561.1 1212165.9 2454780.9 2031343.1 1589888.8 3061653.7 1686545.6 2083735.3 1678441.4 2310821.6 1634503.1 2475255.1 2315893.7 2415454.6 3324340 2098027.2 3998317.6 2927990.8 3748941.6 0 0 1983588 2071900.5 1909657.5 1584109.4 1704646.4 3495702.3 2584293.4 2864187.5 2022690.2 2618595.8 0 1682082 3074212.7 4256331.7 6914440.9 1781432.3 1609906.4 2494361.2 2091576.5 0 0 0 0 346.9088_57.8 - - - - - 346.9088 57.8 4 346.9638_27.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 432274.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 425773.9 0 0 0 542510.5 539985.7 0 0 0 0 0 0 0 0 0 0 0 137861.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1441661.6 0 0 0 176543 0 0 0 200232.2 0 0 0 0 0 164311.7 0 1125477.4 0 0 0 0 0 0 0 0 160319 0 0 0 0 82114.4 123248.2 0 1015268.3 0 0 0 2035433.5 0 0 0 192083 131624.8 1131740.8 0 0 0 0 0 0 0 100107.9 0 0 0 3376929.7 108213.9 175604.1 152290.4 0 0 0 0 227639.8 0 1286126.8 0 1613084.7 1478756.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233161.9 0 0 0 0 0 0 0 0 0 1164955.6 0 0 1661644.1 0 0 0 0 3198209.2 0 0 0 0 0 1191301 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80809.4 57195 0 0 43312 973273.2 0 2115850.3 0 0 0 2024900.2 0 0 0 0 0 0 0 0 0 346.9638_27.7 C18702 Azamethiphos M+Na Unique NA 346.9638 27.7 4 346.9696_59.1 0 0 2273768.2 2281338.9 0 1356576.4 0 0 0 2047024.6 1367014.1 0 1355187.3 1640223.9 1253032.8 652501.4 2008827 6278939.6 0 0 1240998.3 0 2523968.2 409303.3 0 3105825.1 3993397.1 1549729.4 2190092.8 885206 1637136.1 1415445.5 2144923.7 0 5248564.5 38865.6 0 1653477.5 851626 3336050.9 0 1203647.4 1732368.7 0 0 4936502.6 0 5760839.6 3305548.3 3191619.3 0 1799277.6 3990089.1 4579677.3 4027067.6 3961950.4 883658.2 1421568.3 1075727.9 0 0 709337.8 0 1573563 620553.2 0 0 1258729.7 0 0 1321427.8 1404894.9 0 0 3318358.8 3602538.5 1205539.4 3673573.4 864317 1032368.9 2602034.6 2074090 7281631.3 1188934.4 5033087.4 1158615 0 0 1362148.2 3971551.9 3421485.4 873712.8 1139831.4 1867160.6 0 1670783.5 0 3300809.2 2442612.4 1006754.1 1660312.6 2519667.2 3342474 874854.1 1486257.1 2237894.8 1597744.9 910813.5 1314977.3 0 2299671.5 2513088.6 0 1666174.1 9226784.9 2003089.8 1751943.1 1803144.2 2700573.9 1672517 2305724.7 6067361 0 2118748 1656043.5 721515.8 0 2672626.1 5246358.9 0 1574447.1 1206350.5 1046262.7 3270459.9 1741715.2 2433045.7 1618243.8 0 3801794 0 1287712.7 1422232.4 1680405.6 1219607.8 0 1459253.7 4145352.2 4268436.6 2090275.1 2748958.4 3458057.6 1039860.5 1896845.8 2839759.7 9592570.7 849464.7 1692927.7 1931120.6 1762786.3 2043104.2 1257403.5 2506138.1 1742142.7 1428795.1 2259253.8 0 4968928.3 2124948.4 2285199 1809779.7 2096032.1 1349537.7 1637474.4 4031691.1 2532490.6 1142016.2 1541981 2522884.8 1985500.2 0 2178605.6 912613.3 1120763.7 0 1310957.9 1334768.3 1822014.3 958808.1 1688122.6 0 0 2078297.9 0 0 754910.9 1031228.9 5794364.8 4269742.7 0 1348072.3 4318575.1 3672725.9 2285975.5 1846631 776972 1173084.2 1585820.3 1110838.9 3165222.5 1324957.4 0 1877514.9 4637685.4 1237749.4 1023191.7 2045330.1 815502.5 0 1598457.4 1932812.5 2845678 3080076.7 5294295.9 3509338 1063482 650282.6 8062141.7 1393292.2 1890597.7 1523244.2 2109566.1 3868076.9 1055396 2034516.7 0 949718.5 2584893.7 2492152.1 2255988 502407.3 1039539.9 974348.3 1547119.9 3115198 3776035.5 5091154.5 0 346.9696_59.1 - - - - - 346.9696 59.1 4 347.013_167.3 11566313 101313876.9 53041907.3 67510296.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 82111692.1 47838511 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12470316.8 31278176 43699577.8 105040936.1 86191922.4 67392994.9 10521850.3 5264313.7 2164510.3 1851238.7 1914838.5 1633292.2 0 0 0 0 1086877 0 0 0 0 0 0 0 1506862.8 0 144333778.3 65263252.9 4772166.9 3384216.8 1859438.7 2456439.9 1968590 1570020.7 1277901.7 2243465.5 2161577.7 0 0 2023402.5 2019033.4 0 0 1806648.7 0 1462207 1398422.7 0 0 62854559.9 42292948.8 45805708.1 35808580.2 35298522 35016057.8 8448522.6 2453352.3 2623342.8 2379304.3 2529456 2538412.7 2607144.1 0 2516406.1 0 2696297.4 1757246.1 2101524.9 0 0 0 0 0 0 0 68666150.1 8626339.6 2346596.5 0 0 0 0 0 0 0 0 2019047.8 0 0 0 0 0 0 0 0 0 2204260.9 0 142497791.8 91667992.9 84902672.5 40024574.3 30795594 12701691.2 4863344.8 4051318.7 3993655.2 3532224.5 3840938.6 3633045.5 3909102.7 4105979.7 4045908.3 0 0 0 0 0 0 0 0 3157081.5 0 0 0 137897085.6 12411456.4 5764799.3 4022646.3 3954428.2 4076614.5 0 0 0 0 0 4959497.1 0 0 3940079.5 0 0 0 3826598.7 0 0 0 0 130027540.3 42125840.4 67006466.9 62333457.8 43042527.6 48989775.5 6547581.3 2413947.5 2293074.7 2370592.5 0 1920686.7 2297593.4 1736456.3 0 1776717 1106415.3 0 0 1805254.4 0 0 1638975 0 0 0 139061085.1 81392875.7 18089702.4 1568829.6 2223622.5 1388256.5 1095899.4 1502473.7 1215246.2 0 0 0 0 1270585.8 0 0 0 0 0 0 0 66209619.2 38552108.5 59328882.3 4738053.2 347.013_167.3 C00389;C01269;C02806;C03662;C06969;C08577;C10068;C10072;C10078;C10079;C10105;C10177;C10192;C15031 Quercetin;33457-Pentahydroxyflavone;35734-Pentahydroxyflavone;5-O-(1-Carboxyvinyl)-3-phosphoshikimate;O5-(1-Carboxyvinyl)-3-phosphoshikimate;8-Hydroxykaempferol;2-Hydroxypseudobaptigenin;Dorzolamide;Bracteatin;6-Hydroxykaempferol;6-Hydroxyluteolin;56734-Pentahydroxyflavone;Hypolaetin;8-Hydroxyluteolin;Isoetin;57245-Pentahydroxyflavone;Morin;35724-Pentahydroxyflavone;CINatural Yellow 8;Robinetin;5-Deoxymyricetin;Tricetin;57345-Pentahydroxyflavone;2-(4-Hydroxyphenyl)-5678-tetrahydroxy-4H-1-benzopyran-4-one;56784-Pentahydroxyflavone;Nortangeretin M+2Na-H;M+Na;M+2Na-H;M+2Na-H;M+Na;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=REFJWTPEDVJJIY-UHFFFAOYSA-N;NA;NA;NA;InChIKey=IAVUPMFITXYVAF-XPUUQOCRSA-N;NA;NA;InChIKey=VYAKIUWQLHRZGK-UHFFFAOYSA-N;NA;NA;InChIKey=YXOLAZRVSSWPPT-UHFFFAOYSA-N;NA;InChIKey=ARSRJFRKVXALTF-UHFFFAOYSA-N;NA 347.013 167.3 4;4;4;4;4;4;4;4;4;4;4;4;4;4 347.0642_78.1 3162263.4 1098723.1 1626123.5 2401240.3 3332693.7 1794819.2 4898102.4 6719172.6 3087060.7 2171901.7 3952052.9 3055963.2 1938833.8 2390233.7 4165032.2 2844844.5 1385401.7 3883353 3260730.1 4007356.8 2874310.4 1788100.5 4279916.4 5507933.4 1825200.3 0 1477749.4 1408423.5 2207676.4 0 2018649.8 13092133.8 0 3147765.5 4596061.2 0 2406305.2 3351194.9 10306416.8 0 2363419.3 3172985.6 2157425.5 2235719.2 3034777.3 1247661.3 3317491.4 2330768.9 2130331.5 3002401.5 0 3538963.9 7911721.8 3879730.7 1579195.7 5922527.4 958369.4 1942795.2 932897.2 4179773.7 3527521.8 2295988.5 2438684.2 1679001.2 4269746.8 7760358.7 4732837 3965969.4 3918173.8 5640060.9 2927762.8 1741202 1274448.2 10304386.8 1693141.6 4553831.5 1848873.2 5660866.8 1400294.3 2255826.8 3772802.7 5766074.5 7837548.8 0 0 3216191.8 0 3364837.1 1683217.9 0 1240415.8 3712633.6 1434573 1456480.4 349619.5 1441114.4 2960364.3 0 0 0 2411918.8 1413567.1 1716808.9 1876697.5 7710732.7 4193551 6960113.1 2222114.1 1238233 2034384 1492683.4 1892508.3 2799409.5 2118730.4 4120983.2 0 4057936.3 1211801.6 2728954.1 2265634.5 0 4129260.5 0 0 2965680.5 5416113.9 11857278.1 3287223.4 0 1789682.8 0 0 3542420.5 3161309.1 0 3119692.3 5904811.1 0 0 0 0 0 2768563 1078351.9 2776019.2 3264963.7 1662321.4 0 1463845.5 0 7777481.7 0 1465789.7 0 3626123.7 1085739.6 2792548.4 1999644.6 771147.9 4124842.5 0 0 569576.8 8372733.1 3397559.8 4042538.4 0 4456639.9 4883502.9 0 1639172.1 2474311.8 0 3409643.4 0 2083454.5 0 6104305.3 0 6265609.7 1714540.5 1221910.7 1459618.3 0 7816861.1 2187645.6 6119518.5 1561772.9 0 0 0 0 0 0 1962545.8 0 2940291.1 834591.6 1488285.3 0 0 0 4204216.9 2123470.4 2866473.4 7360649.6 5942766.7 6974146.2 0 776275.6 5457306.9 2092960.1 1808869.3 2026736.1 0 2923350.6 0 4578224.6 0 0 0 4878668.4 0 0 0 8549580.5 0 1459557.4 3199846.5 875263.5 0 0 0 0 0 4094587.9 0 0 0 545943.2 2763473.9 1140705.3 0 0 0 0 0 347.0642_78.1 C11208;C11605;C12987;C14853;C18402 Iprodione;Rovrol;Rovral;NAc-DNP-Cys;N-Acetyl 24-dinitrophenyl cysteine;N-Acetyl-S-(24-dinitrophenyl)-L-cysteine;N2-Acetyl-L-aminoadipyl-delta-phosphate;Benzoapyrene-78-dihydrodiol-910-oxide;78-Dihydro-78-dihydroxybenzoapyrene 910-oxide;Fosthiazate M+NH4;M+NH4;M+ACN+Na;M+2Na-H;M+ACN+Na Multiple InChIKey=ONUFESLQCSAYKA-UHFFFAOYSA-N;NA;NA;NA;NA 347.0642 78.1 4;4;4;4;4 347.1427_85.9 1673031.4 903155.3 0 0 1392468.1 964387.1 634723.7 0 0 0 2290990.7 1174939.1 1982073.9 836557.3 1293934.8 762835.1 936541.8 917478.5 673915.6 1125853 920487.3 1233395.2 1428006.1 0 890217.4 0 0 760956.9 0 0 650431.3 895104.3 0 791543 1269958.6 1197000.5 743084.7 1301773.9 1072981.8 1277561.6 2676778.1 977492.8 1295772.5 1271022.9 1430718.7 1473824.6 1310117.7 1454494.8 0 0 759551.3 868483.6 0 0 454363.3 1311003.9 872433.2 896718.3 1247226.6 732251.9 901984 1189033.5 1229629.6 1190735.3 918025.3 1078884.9 1079223.2 1033033.2 1863841.5 1177519.4 1158680.2 1128256 982380.6 0 0 0 1059311.6 1364368.8 1023765.4 1100842 0 1686134.6 1099854.3 1104242.4 1274720.2 1389662.2 1264381.7 1201926.7 1255422.5 1090361.5 1496547.6 1470989.1 847569.4 890883.6 1360501.1 3498779.1 784367.3 0 0 924668.8 652269.5 0 0 790972.5 860685.4 0 1165946.9 1242148.2 1655844.3 898510.9 863963.8 1053009 1052271.2 1320532.1 0 1305389.3 1915605.3 1220838.5 2028495.7 1098136.3 920863.7 1187039 1332173.3 0 1079887.6 1010061.3 1539122.7 1197922.7 869023.5 771731.8 1137518.1 1130710.6 1207646.3 1347418 1437011.5 731804.7 736226.7 0 1088738.5 1949470.7 1388378.1 1022170 1105096.6 1265999.7 1389812.9 897397.6 623158.7 869258.8 3278076.6 723436.6 1147826.3 0 707553.4 826743 699452.6 709166.6 938136.8 2561291.4 842450.5 936225.3 1363838.5 915622.5 2515369.6 1090516.5 1075407.8 1915451.4 880696.8 1574280.8 1021038.4 1084649.4 941220.3 1102336.7 1253511.3 0 0 1156839.1 1246783.2 806063.7 1456308.2 1233276.4 1614932.8 1280345 1212587.9 1283485.7 1072713.8 1313366.8 0 1736691.5 1907227.6 2484328.5 1356378.7 1131914.8 1649972.4 792354 1286425.4 1282170.3 844949.2 919737.8 691552 643698.4 0 0 926223.4 935731.7 995198.6 997637.7 0 550311 1063104.2 1568475.7 1857828 1028111.3 3306787.6 1619966.7 1119176.2 1254891.7 1311840.1 1304108.9 1836997 1203687 847039.5 1314352 0 0 995287.7 1717854.3 0 1127984.2 1073537.8 1212937.9 1411066.3 1026747.3 1666419.9 1596581.7 0 1275133.3 1299585.7 1304570.8 1443535.9 1308755.3 1435539.9 1048744.5 919850.9 564122.5 0 643334.1 892762.5 347.1427_85.9 C17771;C18650 Lithospermoside;Griffonin;Furathiocarb M+NH4;M+H-2H2O Multiple NA;NA 347.1427 85.9 4;4 347.1831_48.5 0 4514288.1 0 1485634 0 1054644.3 781017.1 0 0 0 6304916.4 1045582.4 1506558.7 3646279.8 1019224.6 1889247.6 2325267.5 3352108 639951.2 893144.8 437945.3 0 819791.7 0 1949566.9 3433786.2 963511 1101618.9 0 6177602.8 1512192.3 0 2525731.4 2913480 0 2845416.2 1212820.7 895211.9 814314.9 0 530812.2 1702526.6 0 544360.6 0 1337008.2 2282094.4 3983570.7 1421520.2 2253975.7 1351119.2 3879003.4 0 0 0 784885.5 0 0 3460027.3 1731109 3215479.4 0 726552.7 486186.1 1216183.7 0 3136134.4 919172.8 825427.3 0 6836698.7 4842481.8 755705.5 0 1278984.4 0 761071.9 3439075.8 567632.2 1316388.8 0 1085688.3 0 750601.3 2136761.1 2984701.6 531483.2 1467776.2 0 1406845.1 1463029.9 0 4256723.3 0 3109210.2 1857808.5 3473425.9 0 1284646.3 1858291.3 2986114.7 1655958.5 1942667 595134.3 0 0 0 1207535.9 255062.8 3885663.2 214345.2 2705811.1 3937836.6 0 0 0 0 1860149.4 0 1235248.2 0 752397.1 0 0 0 3576872 0 313837.2 2433535.7 1993704.9 3272880.3 325837.3 2929258.2 0 354256.8 0 0 0 832303.9 2996202.6 0 0 4040400.1 1391495.7 326214.4 0 5442886.5 2540226.1 2975869.9 1745223.5 0 0 1069024.5 0 0 2503811.9 5672630.4 2571441.2 1123910.8 613371.1 1052977.6 1158550.2 544224.1 455021.7 2711990.7 0 0 3300171 0 0 0 521711.5 0 3905098.3 0 0 886793.9 0 0 2446421.7 1357772.1 2882450 749779.7 1155082.9 0 0 0 711043.2 0 0 452415.7 2901878.6 0 0 0 4142422.3 0 0 3084072.5 3184465.3 0 0 0 0 0 2119671.7 0 0 0 673752.7 1501624 0 0 1385085 3842296 486475.6 0 4704663 971023.6 0 0 0 2255319.3 1249127.7 1205095.7 0 3717769.6 504543.3 0 976936.5 0 836191 1615957.8 0 0 0 932240.7 0 621338.5 0 0 0 0 2124095.1 1471969.4 1117349.3 5100938.6 347.1831_48.5 C09509;C09518;C11861;C12308;C14161;C17970;C20633 Microhelenin C;Nobilin;Gibberellin A24;Gibberellin A44;Gibberellin 44;Gibberellin A37;Spenolimycin;Methyl gibberellin A4 M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;InChIKey=RJLDWXDBZIDMEF-AHDVUWFKNA-N;NA;NA;NA;NA 347.1831 48.5 3;3;3;3;3;3;3 347.2214_28.3 6596898.9 0 0 0 0 2948374.7 4138206.1 4557564 9450531.4 15171351.7 0 0 6021599.2 3074751.6 1396862 0 0 8407163.7 4112213.2 0 6352523.5 2454370.1 3879009.3 5903219.4 0 0 0 0 3505885.8 0 3870658.9 4127332.5 0 0 2769851.7 0 1040915.4 0 4552562.5 6664007.9 1424643.1 6824429.9 2699176 0 21129311.7 2419202.7 3353167.5 2457718.4 0 0 0 0 0 0 1905772.3 0 6403014.3 7876524.2 2522830 2924681.8 0 4728874.9 0 3234056.1 0 1739911.3 11607641.4 0 2087367.6 0 1759665.5 3060868.7 2589186 5512847.6 18433027.8 0 7322469.6 3231969.5 1462473.4 0 9916761.1 1559885.7 9739765.5 0 2771564.3 957584.2 2395480.5 4191004.8 5327274.2 0 2399025.5 15278024.7 0 8718949.8 0 6028619.5 0 0 0 0 0 0 0 0 22224449.6 23722307.5 3592145 3371540.3 3814511.7 6864142.9 3070646.4 3986496.2 4599821.9 2948869.3 5030978.3 2555824 3251237.2 0 10489396.2 3888976.3 3058897 0 4281360.2 0 13350635.1 3100165.6 6027825.4 3511115.6 5126913.2 3428270.4 0 6740294.5 4345722 7131770.8 4253746.7 6084277.9 2951307.1 0 3794221 0 0 3799383.4 3749688.9 3197118.9 2644992.8 3813962.5 0 0 7801082.4 0 0 0 0 2953770.8 0 0 0 0 217800.4 2806010.5 1990831.4 2564944.2 3343804.7 0 3559871.9 15802107.1 0 2241897.4 6148638.8 2244821.2 0 7335347 0 0 0 1676637.8 0 1598740.2 17877402.2 0 0 7388678.6 5206494.8 6598969.1 3659541 0 6333013.8 9746818.7 6483562.7 0 0 0 0 3735785.8 10722083.8 0 0 0 0 0 0 0 4774793.5 3247602.5 0 3643102.8 7407247.9 0 6095920.5 0 3479019.9 3065371 7412443.9 0 0 2158190.2 4798050.7 4780492.6 2012787.9 2711809.1 2297105.5 4598281.5 0 0 2068179.9 3691044 5436889.6 0 22985033.2 2185007.2 5582578.9 2928006.1 2341468.9 12358410.4 0 0 3051454.8 12893726.7 0 0 8138753.2 0 3846173.9 0 0 0 2754289.9 347.2214_28.3 C05488;C05488;C05488;C05488;C05488;C05488;C05488;C05488;C05488;C05488;C05488;C05488;C05488 11alpha15alpha-Dihydroxypregn-4-ene-320-dione;6beta11alpha-Dihydroxyprogesterone;6beta11alpha-Dihydroxypregn-4-ene-320-dione;Calycanthine;21-Deoxycortisol;4-Pregnene-11beta17alpha-diol-320-dione;11beta17alpha-Dihydroxyprogesterone;2beta21-Dihydroxypregn-4-ene-320-dione;21-Hydroxy-5beta-pregnane-31120-trione;3beta19-Dihydroxyandrost-5-en-17-one 3-acetate;3beta-Acetoxy-19-hydroxyandrost-5-en-17-one;(-)-Chimonanthine;11-Deoxycortisol;Cortodoxone;Algestone;Corticosterone;11beta21-Dihydroxy-4-pregnene-320-dione;Kendalls compound B;Reichsteins substance H;3-Oxo-hydroxysteroid;4-Pregnene-16alpha21-diol-320-dione;16alpha21-Dihydroxypregn-4-ene-320-dione M+H;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=WHBHBVVOGNECLV-HMGFGKNBSA-N;InChIKey=WHBHBVVOGNECLV-HMGFGKNBSA-N;InChIKey=WHBHBVVOGNECLV-HMGFGKNBSA-N;InChIKey=WHBHBVVOGNECLV-HMGFGKNBSA-N;InChIKey=WHBHBVVOGNECLV-HMGFGKNBSA-N;InChIKey=WHBHBVVOGNECLV-HMGFGKNBSA-N;InChIKey=WHBHBVVOGNECLV-HMGFGKNBSA-N;InChIKey=WHBHBVVOGNECLV-HMGFGKNBSA-N;InChIKey=WHBHBVVOGNECLV-HMGFGKNBSA-N;InChIKey=WHBHBVVOGNECLV-HMGFGKNBSA-N;InChIKey=WHBHBVVOGNECLV-HMGFGKNBSA-N;InChIKey=WHBHBVVOGNECLV-HMGFGKNBSA-N;InChIKey=WHBHBVVOGNECLV-HMGFGKNBSA-N 347.2214 28.3 1;1;1;1;1;1;1;1;1;1;1;1;1 347.9334_68.8 775966 4389764.7 742165.4 669760.3 654309.7 1272770.5 1538320.6 1261204.5 927509.9 729086.4 1507629.9 1298751.6 1222114.4 1087728.9 1883764.9 1177061.9 1023412.5 1002297.4 1185867.3 1683974.2 704947.7 869111.3 834400.4 1426309.5 782238.2 1019011 1141721.9 2469374.4 829076.5 1250088.6 992944.5 1030930.5 987914.7 429679.1 1236569.4 919364.7 1630502.7 912014.7 678972.7 1212094.3 959932.1 1146791.5 1847311.4 848088.5 627638.7 969966.6 669401.7 629331.6 2997044.6 903309.5 4238061.2 4572744.1 2213993.2 2430562.1 957708 1037710.1 902515.7 1962622.1 1013657.9 963854.8 842072.7 1600227.1 909124.1 862621.5 968182.7 845015.8 670704.8 736322.2 1080572.4 979065.4 1297798.5 838613.9 1195662 1098886.2 1784677.1 3596008.7 904658.1 1019079.7 1544068 3911445.1 1026640.8 1301889.7 894495.4 1191217 1007804.7 1093193.5 849585 699681 932818.2 702672.6 767747.8 562783.5 797138.9 928217.9 1031462.7 872026.4 826418 622285.4 1374418.6 1629928.1 5567740.4 2232054.6 1105275.6 1133680.9 974493.1 1145679.6 1034559.5 909492.8 942327.3 3940552.3 964845 1024777.8 1041878.5 858359.6 2488348.1 807331.5 990554.4 1025091.2 973480.6 1051672.7 817274.1 1145623.3 1004743.8 1273906.5 1159450.2 781350 1227230.8 947929.1 978630.4 1232806.9 1058902.7 961406.7 1103777.2 1049452.1 1025955.2 1544112.7 1131348.2 0 1033376.5 798139.4 919304.2 1025873.2 900642.6 995034.1 911109.8 978123.5 730636 1539583.9 0 1834500.2 680970.6 491091.3 850828.2 937994.1 1461730.8 1243780.3 1344248 536347.7 454934.8 725944.3 960313.9 633165.8 1310386.3 1520763.8 1327758.4 1245599.6 1911085.6 1583598.2 1471865.8 1124475 1400001.1 1195506.2 1175763.9 0 984406.9 1151951.8 1085134.6 669397.7 913799.8 1248578.1 1441720.1 1142152.5 1573504 1022453.3 544220.2 2829912.5 812424.6 1008950.3 842330.4 1182197.8 810850.7 1791059.8 723790.9 666618.9 843393.4 933881.8 3195709.2 509110.6 4799333.8 3147501.8 615727.1 1054069.8 1089642.2 1327099.3 842369.1 1220916.6 825502.6 1155201.5 848325 927630.4 845372 653948.7 933601 1111782.3 979584.6 3050094.6 979660.9 1002908.3 930095.9 900366.2 1076674.4 905268.1 4518302 2983504.7 1349659 919515.6 1091456.4 1017204.7 1347645.9 846035.4 816491.5 733355.6 872719.6 1602594.3 0 669639.2 921769.3 1241781.5 980222.8 1261634.2 923039.1 1050650 1283039.1 855466.7 474590.6 2242951.4 1048191.6 347.9334_68.8 - - - - - 347.9334 68.8 4 348.0136_159.8 0 20040132.2 11993434.9 12243591.2 57316.1 0 748729.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12395125.4 9880999.4 209920 0 0 1251463.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5742017.1 8486524 18691735.6 13897740.7 10846123.5 1223540.9 909376.8 373367.1 283915.7 0 0 0 0 0 0 0 0 3289869 0 0 0 0 0 0 0 21271311 8548973.7 1965396.1 786916.2 0 0 0 0 0 723513 0 1085345.8 0 0 0 1292214.4 0 0 274155.8 1064765 0 0 0 11214994.8 8052083.3 10181231.7 7032120 3389060.8 5414547 1207928.2 729409.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11461958.1 1170919.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365068.7 0 24370940.1 11824601.7 10384353 6623309.1 7005726.9 2144182.2 859803.8 0 0 783066.6 0 0 0 0 0 0 0 0 0 0 1604490.9 0 0 0 0 0 0 17909401.1 2588353.5 0 0 0 0 0 0 415646.6 0 0 0 0 0 0 0 0 0 0 0 0 0 702504 22410201.2 8072350.3 9049954.8 6312736.4 7190655.7 7801248 582053.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19843989.2 6804229.1 618197.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7963845.3 5492052.7 6636881.5 56975 348.0136_159.8 - - - - - 348.0136 159.8 4 348.2744_25 14127131.4 57017614.2 49641369.5 45354802 5201129.2 3089358.9 1977338.2 14661357.4 3479394.4 5428826.8 2838164 745478.5 3595930.8 0 0 617381.4 1377214.3 6214072.6 3896054.6 9346854.2 0 2130105.3 390818.8 1692393.6 3193057.4 55034184.9 35910146.5 1756112.4 3728466.9 2551247.3 2292449.2 11804113.6 4662032.1 2584792 0 4538562.5 7560469 2641408.9 85514.8 6064595.9 18087423.2 18931.4 1073279.8 5926188.5 3625636.3 3762320.6 1447681 2546423 34322761 46406146.8 34221098.6 49749804.9 49704351.8 50133934.7 3919980.5 4544266.3 1865834.6 3148544.4 3996679.7 934160.4 610855.4 6173903.7 2177367 5226757.1 1260927.8 2080153.8 0 3059224.3 4045271.9 4176613 7183731 3157997.1 1571331 660082 46777619.2 40435978.7 3316896.3 636665.1 662241.8 1788886.5 1715801.4 3055778.5 4591616.5 4375924.6 11229887.2 1054358.4 9843582.6 5321064.9 624647.5 4243214.1 1499211.9 1187007.7 3833939.6 2755304.8 645596.8 4156027.1 16346260.7 38401282.8 40900226.4 49117094 52456808.4 43054682.3 47764617.4 5891866.8 2335754.1 1877851.6 5746603.2 618330.4 6613462.5 3195269.5 2984078.3 4359902.9 451991.6 4169017.4 9268208 1604267.7 4775747 7364682.9 2844106.3 4643320.9 12180661.1 6657850.4 1696944.2 39543478.7 0 4272477.9 4275120.9 3474756.7 5597368.2 3098726.9 2239360.5 7203950.6 2535682.2 3464212.9 2068993.7 4819506.9 3826433.7 1565623.5 6013953.8 6722625 2499294.6 221056.8 13605385.7 2023904 2739223.8 4130559.7 45636598.7 47269228 60955016.8 54066628.5 60565366.2 30058588.8 3571949 2416254.7 1286676.7 1686494.7 4039047.4 3591458.9 2424504.5 3946343.5 6465003.8 4356429.8 4641211.4 4575696.8 3211718.4 577601.7 3062458.7 8269930.8 8136384 3107874.1 4189153.9 2835627.9 4275837.1 63378611.1 32752170.3 3958860.2 0 3485873.4 0 1709373.1 6451503.7 3132289.9 2808331.4 2788227.5 21394756.2 5931982.3 4018545.2 1716482.9 559931.7 5572626.9 3224342.8 5011204 4047353.8 15663533.6 2472878.1 543406.6 40620203.7 26919625.7 48173635.8 54925393.7 40107951.3 41150070.7 1945789.1 993620.1 3578709.5 1821929.9 6007632.6 3703064.5 0 4277371.1 2238077.3 3071212.4 5639859.8 6215738.6 0 2225127.5 0 1384330.7 6508289.7 171776 0 906571.9 40227535.5 43680445.1 82761.9 2575410.2 2964929.8 7398946.9 0 24725197.5 0 24948093.1 3142928.9 0 0 2512650.2 14831361.7 0 5524717.6 5452814.3 149087.9 3835947.2 6845220.1 47592144 38814639.4 46489849.8 10217053.3 348.2744_25 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+NH4;M+NH4;M+NH4 Multiple InChIKey=MDIUMSLCYIJBQC-MVFSOIOZSA-N;InChIKey=NTVFQBIHLSPEGQ-SYMVGPSASA-N;NA 348.2744 25 2;2;2 348.29_25.7 3144859.8 0 0 0 3171895.3 646005.2 0 0 0 0 3405615.9 2475159.6 862711.1 2345577.3 506602.9 444322.2 1247441.5 5202463.9 1854147.8 3079317.8 4525526.5 987667 0 2673843.2 4220956.5 0 0 1617534.7 0 974395.3 3295392.6 1552565.2 1235307.4 0 2115569.9 0 1408848.9 0 0 6354879.1 0 2766792.7 5512508.8 2536708.2 3271269.2 8805480.6 3105069 991160.8 0 0 0 0 0 0 724935.8 578705.5 2847181.5 2486429.2 0 1978395 1508749.6 1269624.1 10387394.6 753949.3 1253106.9 1630741.4 121613.9 930035.3 0 2293281.1 1000357.1 709862.7 0 809063.4 0 0 0 0 2342437.9 513077.4 507092.5 10545468.4 2603473.1 831870.1 5874560.7 94030.9 1863447.3 0 1255118.4 1554066.7 437282.6 859696.9 8475266.7 4486480 0 2639069.5 1726175.2 0 0 0 0 0 0 0 9513581 0 3914197.5 2606627.9 1923165.9 2035908.3 7631685 2017919.7 1565866.8 0 1102869.9 95918.6 820066.9 1466002.2 3011733.7 6289370.1 0 2450651.1 3354991.6 0 62834 1986313.5 969648.1 2190959 304226.3 1957453.7 203934.1 4994042.1 3440196.6 3830984 1978537.2 939547.2 1837332.9 772509.7 12447865.3 546155.2 976723.5 1030129.9 0 0 1621512.3 2624169.4 0 0 0 0 0 0 0 1187157.4 0 1522165 0 1196404.4 1431356.1 2090946.2 1271383.7 1366412.1 721384.5 1966101.4 1851157.6 1583510.8 1959136.1 1506089.7 802036.8 1342295 1812218.9 2561916.7 19523593.9 0 0 1700899.8 2876337.5 2183279.7 0 2303073.2 1213963.6 7775611.7 0 4881464.8 2483638.3 2097992 0 1605711 1523971.9 2329605.1 1089264.4 1134157.7 2000593.4 2493124.3 3577079.2 1208688.1 0 0 0 19106538.1 0 0 1831137.6 1816639.4 905557.3 1702196.7 1401184.7 1499284.6 1853382 1512546.7 1731273.8 1592808.4 2187852.9 1525294 1042771.9 1388024.1 3341649.3 3618175.9 0 1374162.1 2527098.4 1859171.5 0 0 8124435.8 1598088.9 1237709 0 0 0 2940534.6 1943933.5 4101680.3 1233066.7 0 1181543.9 0 1789714.2 1428278.8 1987571.5 1491000.1 2139334 1534156.2 0 0 0 0 348.29_25.7 C11695 Anandamide;Arachidonylethanolamide;N-(5Z8Z11Z14Z-icosatetraenoyl)-ethanolamide;AEA M+H Unique InChIKey=LGEQQWMQCRIYKG-DOFZRALJSA-N 348.29 25.7 3 348.3109_23.2 6992353.8 5813684.6 0 0 10482437.3 7727943.9 6923285.6 8788113.2 11423476.1 13421569.1 7753265.9 10348659.9 9539972.5 7873817.8 8707894.4 9920719.8 9484283.7 10461724.6 9228397 16004913.5 19827893 12706375.5 6538060.2 9819488.4 12359657 44621153.1 45315410.8 13232711 11243586.6 6294562 17630045.4 8841210.5 8675470.7 18081352.8 8770872.2 6248529.5 12748876.7 12124738.9 8130139.7 11291175 5999725.4 13089185.4 15587202.3 12916648.3 11285417.3 7552613 15231916.6 7541393 41377386.2 27202870.3 18728977.3 1854472.1 47996792.8 33004890.3 10666834.8 8272174.4 14568092.5 13373905.8 7560809.9 11352473.8 8081520.2 10262130 7850124.4 9226194 8963151.8 19270808 7076896.6 9981567 12275295.8 17845285 10059991.9 14904612.5 7568817.5 12813884.3 32259432.7 12479423.6 6125646.3 10140558.3 14279770.4 16615684.3 8326400.4 7577913.5 10047593.8 8650433.7 9981529 5289109.9 8329817.6 7188247.7 14106462.5 11166507.6 7857270 11544997.1 8894812.8 9902163.9 9226293.9 11704321.4 12927597.4 41213355.7 12885056 18574647.2 1621175.7 13548322.7 39982959.1 10336433.1 19201088.5 11995658.1 11452575.4 10609226.2 12575492.9 14977115.3 7787317.3 8802477.3 7696792.4 8964754.5 12271837.5 7907884.4 8501270.3 5630004.8 11906767.9 11508441.8 7161765 9849109.1 10519445.3 25826231.5 12515238.3 14438461.8 6697613.9 9147038.2 11367362.5 7989084.8 5985079.8 12198895.6 9841386.2 10801358.9 11286162.4 11742807.7 10348319.8 1570332.2 12131857.6 11770800.5 8386492.4 14673403.4 6818622.5 7462640 13044436.5 12634385.5 30459973.4 44470177.8 40648457.4 34885856.9 47524542.3 24793017.6 10810370.5 8356616.9 8125894.8 8569662.6 12216653.4 9435804.2 8956115.2 12269000.9 8068199.5 7928766.8 8485646.3 14823170 9341912.1 15787144.7 11850054.9 12807871.3 7965712.9 11216258.9 11793455.8 8444563.5 8290613.3 48924812.9 12046426.6 8347144.3 13054193.2 8218295.8 13810223.3 8965689.5 7887821.1 8834214.8 10469135.8 14670718.5 12553072.1 9584009.8 11172179.2 10319462.7 6841140.4 10029875.8 6472083.5 10104551.7 10690184.4 11777583 16516206.8 9919061.6 32677120.5 12550454.8 26276421.9 21186479.5 15100151.6 42630326.8 10876908.8 9527367.6 6704967.4 11448645.8 8643304.8 7420050 8272180.3 11718241.4 10559475 9958041.1 9193674.2 8538610.2 10958953.1 9962567.9 12477775.4 11359922 9271868.6 7671597.5 13504619.6 8569970.1 28046446 39237653.3 8457769.8 8592721.7 7403293.1 7411202.7 13437787.8 9566201.2 15528735 10014440 9072434.6 8732424.4 2265541 8289692 6835367.1 8910301.7 7983106.3 11192418.8 8677726.8 13304020 9442527.4 44222926.9 27172048 19240974.5 9179992.2 348.3109_23.2 - - - - - 348.3109 23.2 4 348.7229_56.4 2018935.6 24478212.2 18799839.2 21180957.6 5281774.4 6202605.6 4701898.5 4182112.6 6351673.1 6582654.4 4863747.2 4244083.2 2959913.9 4444527.2 3859626.7 3803925.5 4811683.1 5227848.5 4973357.3 5804058.6 5259363 5169080.3 5340079.2 3839740.4 5249430.6 18840424.2 19188485.2 9845735.3 6772139.8 6438003 4229915 5670545.2 5068582.5 3404012.7 7176644.7 3340573.8 4206218.6 4348728.7 4944612 5470383.3 2948934.8 5029887.9 5148398.3 3970253.7 4209112.7 5914594.3 4439226.8 4123133.6 20738168.9 19581023.5 22242033.4 27412772.4 22184135 19887241.1 4740322.9 4126417 5535104.4 4724725.1 1951971.7 4344986 6408883.1 4979872.5 6697914.4 4219649.3 4598931.4 5113618.1 6450317.5 6412404 4242244.5 6674452.2 4161646.7 6205190.9 4258120.5 4040049.1 21302861.6 20045878 5114473.5 6526569.6 5774984.8 5156219.6 4827583.8 5195743.7 3883163.8 4493250.5 3680177.9 3928686.3 3667974.4 2643032.8 6686725.6 6217600.5 3970074 3065702.9 10749982.9 4501715.2 4525565.6 3432878.6 6914055.4 14048816.2 14679753.5 21196982.5 21931478.8 17877560 19085892.1 6379076.9 4937671.6 3382062 4898635.6 5510883.2 4907321.4 6154040.7 5434462.5 3582557.1 4041815.6 6162262.9 5847177.3 4704234.4 3649365.9 5061369.5 5585471.1 3996434.8 5059728.5 6135237.9 4420064.3 16877618.7 7509987.9 4886729 9400277.2 4833261.1 5170627.4 4576159.9 4172338.2 4974312.9 6781351.8 6915667.5 4636555.7 4004259.6 5678283.1 7835093.8 3612110.4 3638876.3 4210634.3 3166200.3 5427486.4 3758244.7 6785701.9 3911758.9 22054999 21723203.3 29756240.1 22075152.3 24740805.9 9515529.4 6004729.6 4327795.2 7676874.4 3443977.6 4982442.9 4429712.4 5925517.3 5040483 4939317 5600945.9 4589641.5 3743753.8 5486604.2 11195235.6 5151300.5 5456022.9 5998788.1 3237348.3 3996304.1 4377543 5217803.2 21792311.8 10518532.6 3700442 4257330.9 4358254.1 5218255.3 5806722.3 5908474.7 5441826.5 4427359.8 5169303.2 5540233.2 4654303.6 5238906.1 4716797.7 5256976.5 4631129.1 4731874.2 5151612.1 4344655.1 5642162.6 5705720.9 5721772.6 27078189 24937401.6 17552679.8 23804737.6 21012518.2 19079077.9 4931109 3593794.7 4080720.7 3055341.3 5246597.1 4478697 3845926.9 4163776.8 4766975.5 5353540.2 9883896.9 6725010.9 4919110.1 3868903 4918034.3 2647362.2 4715858.6 4758114.9 4351287.9 6560708 18663589.4 16114454.4 5898602.9 5186464.2 5697967.9 5100735.9 2904814.5 5753922.4 3964884 11781939.4 4053646.5 3810507.2 0 3730164.6 3679532.9 5682142.7 4331048.7 6427674.8 4542370.4 6083847.5 3149458.8 12401335.9 17075013.2 24202535.5 1698199.5 348.7229_56.4 C18846 Mycinamicin IV M+2H Unique NA 348.7229 56.4 4 348.8132_57.4 1976861.9 11033416.2 6411486.3 6639811.1 2592180.8 2782772 2601532 2268578 2348817.8 2403789.1 2247304 2159673.3 1880751.5 2130358.9 2326620.3 2403730.5 2637726.6 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C06650 23-Dihydroxy 111-Trichloro-22-bis(4-chlorophenyl)ethane;23-Dihydroxy DDT M+H-2H2O Unique NA 348.8939 18.8 4 348.9205_16.9 189265.2 0 174294.8 0 164141 170415.9 171613 146628.5 152363.3 0 0 159783.5 158052.2 0 0 0 148656.6 146298.1 0 154201.7 145210.7 152809.9 159688.7 0 158718.9 0 151199.9 153700 156839 158987.1 0 158310 153664.2 156851.3 0 0 0 1244290 2128594.9 180317.2 159419.6 173672.7 179844.1 178417.3 173545.3 178257.7 166732.2 157873 149537.3 188430.7 0 0 401798.8 0 690209.9 382727.5 218337.1 202165.5 183488.4 277253.7 250425 222541.4 285799.1 191151.9 200721.1 222165.8 136613.6 205818.5 93437.6 232820.2 126732.8 172939.6 132751.1 166496.4 175375.8 0 329033 247619.3 387177.6 216486.8 262463.3 282947.4 69986.8 229548 194913.1 187947.2 312058.2 178966.5 190852.4 150458 211072.6 190669.8 232176.4 277484.8 147640.1 205043.9 12527.6 106319.2 189136.7 0 329344.3 0 0 600291.3 370720.3 405208.1 311577.2 109649.9 287570.7 299450.8 320755.2 230432.8 219831.8 266499.2 228969.9 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3313295.8 730314.1 1913741.9 3883218.5 3362990.8 3125049.7 997965.6 1962067.1 1149230.1 2062554.3 1007390 4892300.5 2499462.3 1519634.8 3222541.3 1200792.3 3473123.7 2091731.7 3151486.2 3677005.6 227528 1375317.8 986004.5 1024745.6 2884528 3508990.2 1030479.9 1523089 3240828.9 4383869.2 3614807 2573347.3 213119 216031.9 925005.7 2178689.2 1487509.8 214935.7 1781576.3 3998203 2722712.1 3501564.6 1205240.7 216235.7 3785975.7 3276591.6 218819.6 218186.7 0 3268917.4 3996624.4 216455.4 216755.4 3678134.7 3534769 2971443.5 2381296.9 2189706.2 0 0 1312017 1311346.8 1998125.2 1483843.9 1477169.5 366898.3 1661738.1 2332566.4 3361356.2 1745299.6 691130 1404912.8 842952.1 2103220.9 2571906.6 550118.1 3001984.8 1706419.9 1461362.1 806032.9 2342677.6 2057855.4 1257730.7 1593567.7 1901852.7 4391046.2 2317870.4 2844044.2 2620701.1 5148185.4 6633076.4 2450882.6 2719346.1 2099253.3 2760382.7 4444564.1 730957.7 4533791.1 2150576.9 589035.9 4561144.2 3003549.4 1230703.6 3105596.3 6830469.3 3677462 3082703.6 729824.6 2854612.1 5299740.9 1315734.5 1932408.9 2512844.4 2375619.4 3295269.2 1530710 2297429.2 3137830 3447792.3 3612991 1810392.2 1939111.6 1920818.6 3490489.8 8377807.6 5080088 2264090.6 2970449.5 2617424.6 2102108.2 3934073.4 2111419.7 6364147.1 0 0 2021937.9 1881689.1 1007824.8 694296.1 2191780.8 2355073.3 2133364.4 1918366.4 1595097.3 1146065.5 0 1525128.2 1964708.2 3848038.7 758652.9 738542.3 1761759.6 1447090.1 2109960.5 6129214.7 1696218.1 2202945.1 1685108 348.9947_34 - - - - - 348.9947 34 4 349.0175_299.5 24973590.8 8268808.6 16920454.7 21518357.3 8513937.3 4317841.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9388121 19263124.3 6110302 3472089 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4812549.4 6624269.1 17539514 21562669.2 35603035 38961012.7 10234772.7 535822 48418.3 110146.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26177015.5 37172178.6 6351630.7 210751.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6141783.9 14888316 33822208.5 30879348.6 26857408.6 26726987.8 5201671.1 1532866.1 1315037.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5260032.1 2017789.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21009379.3 33737126.9 47740295.3 41819013.8 38593320.6 4905767.4 1019327.2 634494.1 359544.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20317289 2470040.7 621322.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8855121.3 9607733.2 17892187.3 27036190.1 30194765.3 29900394.3 3954633 175643.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20765949.5 39339295.3 4840986.2 218332.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 751800.1 2510131.6 3276807.6 559910 349.0175_299.5 C04242 5-Fluorodeoxyuridine monophosphate M+Na Unique InChIKey=HFEKDTCAMMOLQP-YUZWJPFSNA-N 349.0175 299.5 4 349.0385_70 0 1340780.5 1089062.5 1173502.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 743574.8 834017.8 1000703.8 0 130788.3 0 0 0 0 0 3568834.3 0 0 0 0 0 0 0 0 0 0 0 0 578120.8 565836.2 1002315.1 844243.8 443155.9 0 0 0 0 0 0 0 121228.6 0 0 0 0 0 0 0 830256.7 0 593427.7 0 0 0 3868317.3 831166.9 0 0 0 0 0 0 0 0 0 0 0 180596.8 0 0 0 0 0 0 0 0 0 720392.1 466293.9 840365.7 950557.3 367933.9 0 0 0 0 0 0 0 0 0 0 0 0 1304619.3 0 0 4474 0 0 0 0 0 504246.2 0 1349891.7 0 0 0 0 0 0 0 0 0 1049122.4 0 0 0 0 2377514.7 0 0 0 0 0 660690.5 0 1216152.7 704484.4 268093.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1739039.3 186473.8 0 0 0 0 0 1578403.6 0 0 0 3714095.6 0 0 0 0 0 0 0 0 0 0 0 587932 413369.3 844006 878330.5 517404.4 507466 2305589.9 1288281.7 0 4882719.5 0 0 1781942.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 620526.5 0 0 0 0 0 0 0 0 0 0 0 589467.5 542410.6 983295.9 0 349.0385_70 C00417;C02341;C04639;C05422;C06747 cis-Aconitate;cis-Aconitic acid;trans-Aconitate;trans-Aconitic acid;24-Dioxotetrahydropyrimidine D-ribonucleotide;Dehydroascorbate;Dehydroascorbic acid;L-Dehydroascorbate;L-Dehydroascorbic acid;Phenylmethanesulfonyl fluoride;Benzenemethanesulfonyl fluoride;PMSF 2M+H;2M+H;M+Na;2M+H;2M+H Multiple InChIKey=GTZCVFVGUGFEME-IWQZZHSRSA-N;InChIKey=GTZCVFVGUGFEME-HNQUOIGGSA-N;NA;NA;NA 349.0385 70 4;4;4;4;4 349.0645_77.7 0 977134.8 4086523.7 535721.3 959475 1562034.4 0 1325838.9 1415353.2 0 764806 744768.1 0 1204939.5 0 633520.6 942776.8 0 0 0 1332322.2 983450.3 0 0 516985 1179561.6 0 1558215 0 241369.8 269786 0 0 867190.2 1245591.9 533872.3 1031472.4 1121775.3 0 760250.4 0 956902.7 42179 0 897167.2 0 0 0 681120.2 341273.3 3618763.8 640328.2 481095.4 0 822358.5 0 627649.8 1115294.1 0 935365 449210.2 868655.3 0 0 1151240 611678.7 756903.1 552785.1 0 430439.1 970271.8 848319 900477.5 0 2103764.7 0 5447582.4 3362139.5 363744.1 1155313.4 348295.5 487593.1 1170743.5 0 0 357100.7 521306.2 518702.2 652625.9 0 0 598156.2 692910.3 0 777525.7 0 547125.1 0 1273429 0 0 0 0 1024914 1009901.1 354308.1 47940.1 921563.6 0 67022.6 1283671.5 0 889814.3 678535 2316525.1 0 0 0 0 456532.7 0 0 0 328732.5 755263.6 979591.5 3879465.1 0 0 1199547.8 0 0 0 0 942560.3 1173106.1 900688.7 0 317004.1 872034.5 820178.2 0 0 0 821065 0 852233.2 0 0 0 5001337.5 116949.4 511894.9 225917.4 965068.4 0 1630390.6 785104.2 1122551.4 609029.6 0 0 653299 823206.4 0 0 771159.7 1421016 0 564405.4 403532.7 1193544.1 868963.2 1519273.6 214980.4 0 0 915275.8 1069208.4 302840.5 0 1838717.6 0 0 520620.1 0 301958.1 0 0 0 0 0 688872.2 580980.9 232435.1 0 741567.3 734736.4 2623342.7 0 0 1347222 1542698.3 0 2108419.9 0 0 149541.4 0 794619.2 46458.7 53065.8 300979.4 2128534 1360840.9 712048.2 1988079.5 0 342591.4 1163181.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 424064.7 0 0 98854.5 0 0 0 125271.8 2156861.6 0 640628.6 349.0645_77.7 C08555;C08740;C08761;C12270;C18354;C18356;C18360;C18836 Miraxanthin-II;beta-Cotonefuran;6-Methoxy-alpha-pyrufuran;N-Acetylaspartylglutamate;NAAG;Isospaglumic acid;N-Acetyl-L-aspartyl-L-glutamate;(S)-Chiral alcohol;(S)-Hemiketal;Dihydrokalafungin dihydroquinone form;DHKred;Griseophenone C M+Na;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple NA;NA;InChIKey=ZUMWPOBUQWYISM-UHFFFAOYSA-N;InChIKey=OPVPGKGADVGKTG-UHFFFAOYSA-N;NA;NA;NA;NA 349.0645 77.7 4;4;4;4;4;4;4;4 349.1102_71.9 2838977.2 0 0 663916.2 2040407.6 0 1643225.3 0 0 0 0 0 1369438.2 0 0 0 757682.1 0 1421174.3 1854571.8 688842.2 1317435.3 0 2301336.9 0 0 0 0 3856599.3 0 1036828.9 1646840.4 0 659421.7 0 0 0 0 0 1301722 650050 590064.6 1912538 1670459.5 1438609.2 994216.2 1606453.3 1655030.8 0 0 1426212.5 821268.5 0 797077.9 988818.6 2286166.4 1161395.6 1240208 1702050.8 1113985.9 1151934 1027477.2 2909082.1 1501399.9 1413851.6 2452851.2 1253594.8 1886721.4 2315172.2 2199775.1 1015475.5 1027799.2 1248624.3 0 0 0 1903369.9 2601761.3 1002769.8 2279566.6 1512540.6 3438530.7 3823660.1 1411706.8 1508561.5 1561838.1 1017367.3 1615734.5 883986.1 820546.8 0 981643.5 0 0 1173256.2 2225175.1 1127046.6 0 0 668725.7 752362.2 0 0 531716.4 2040158.7 1843425.3 2499362.2 1302344.6 2260418.9 1715819.3 2298183.1 1688973.3 1167541 1920953.1 0 1566786.7 714737.4 0 1256191.9 912442.9 740338.5 1177238.3 0 0 804864.3 810283.9 1761577.6 3724346 0 1066259 0 0 1722959.3 0 1080536.9 1434460.1 1159168.7 0 1122100.5 3329530.4 1765325.1 2494476.3 1913055.9 913361.9 962503.1 1217956.3 971518.4 0 1390206 0 0 0 0 0 1290728.8 0 716266 0 0 1228821.3 0 0 0 0 0 2795668.8 0 0 0 1341513.2 850138.9 1220099.7 0 796118.1 0 1883897.9 0 1526693.2 0 2575789.8 2236623.4 0 753188.6 2319164.3 698634 0 1524715.7 1167961.9 1885234.8 2338983.8 1575734.4 3161234.8 902632 957887.6 745609.6 2611083.5 732037 0 807417.2 772229.9 0 388276.9 1081051.1 0 0 3217513 0 2043136.3 0 2371383.2 2075429.4 2335244.2 1566639.1 1745485.3 1259279.6 1743705.4 1265748.9 868388.3 1741427.9 1251934.5 1277934.4 2724170.4 0 0 1928299.8 0 0 1441703.8 0 0 1988629.9 0 1746677.3 0 0 0 1190290.6 0 0 0 0 992063 429804.5 0 0 252901.4 0 349.1102_71.9 C00021;C00128;C00493;C04236;C04332;C08244;C08246;C08247;C10552;C16588;C16968;C18307;C18312;C19635;C19758;C20354 S-Adenosyl-L-homocysteine;S-Adenosylhomocysteine;CMP-N-acetylneuraminate;CMP-N-acetyl-beta-neuraminate;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;67-Dimethyl-8-(D-ribityl)lumazine;2-O-alpha-L-Rhamnopyranosyl-D-glucopyranose;Neohesperidose;Robinobiose;Rutinose;4-Demethyldeoxypodophyllotoxin;(-)-4-Demethyldeoxypodophyllotoxin;(5R5aR8aR)-5-(4-Hydroxy-35-dimethoxyphenyl)-588a9-tetrahydrofuro34:67naphtho23-d13dioxol-6(5aH)-one;2-Oxopimelate;alpha-Ketopimelate;2-Oxoheptanedionic acid;Glycyrol;Neoglycyrol;2-Methyl-3-oxoadipate;4-Methyl-3-oxoadipate;Scillabiose;6-Deoxy-4-O-beta-D-glucopyranosyl-L-mannose;beta-D-Galactosyl-(1-4)-L-rhamnose;3-O-alpha-D-Glucopyranosyl-L-rhamnopyranose;3-O-alpha-D-Glucosyl-L-rhamnose M+H-2H2O;M+2ACN+2H;2M+H;2M+H;M+Na;M+Na;M+Na;M+Na;M+H-2H2O;2M+H;M+H-H2O;2M+H;2M+H;M+Na;M+Na;M+Na Multiple InChIKey=ZJUKTBDSGOFHSH-WFMPWKQPSA-N;InChIKey=TXCIAUNLDRJGJZ-BILDWYJOSA-N;InChIKey=JXOHGGNKMLTUBP-HSUXUTPPSA-N;InChIKey=HIIZAGQWABAMRR-BYPYZUCNSA-N;InChIKey=SXDXRJZUAJBNFL-UHFFFAOYSA-N;InChIKey=VSRVRBXGIRFARR-UHFFFAOYNA-N;NA;NA;NA;NA;InChIKey=LWESBHWAOZORCQ-UHFFFAOYSA-N;NA;NA;NA;NA;NA 349.1102 71.9 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 349.1391_29.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1124750.8 0 0 0 2492651.5 0 0 0 0 2287270 0 0 0 0 0 0 1903487.8 0 0 0 6864168.3 0 2870405.4 0 2110641.4 1320025.1 1398696.4 3180276.7 11436254.7 0 2845899.5 0 0 0 0 0 1843913.1 0 0 0 0 0 0 1952258.6 0 0 0 0 0 0 0 3955243.3 0 2464095.1 0 0 0 0 0 0 0 0 0 3205075.3 0 0 1964737 0 0 0 1097918.2 2393896.7 0 0 0 0 0 814108.8 0 0 0 0 6190317.3 0 0 0 0 0 0 0 0 0 2782792.9 0 0 4512379.1 5484494.6 0 3971192.8 0 0 470513.8 0 0 429119.5 0 2483789.1 0 0 0 7928152.9 0 0 0 0 78329.1 0 4386790.8 1022514.3 0 0 3789440.1 3017973.7 0 0 0 0 2600279.6 3876298.2 0 221082.6 0 0 0 0 7698158.5 0 0 0 4532852.3 2714493.4 0 0 2736181.1 1078222.7 0 1418278.8 0 1747418.1 1954227 7362440.5 4535253 0 0 0 0 0 0 2658337 0 0 10556930.8 0 0 1411885.7 0 1404816.7 3685414.7 0 8431569.8 2283308.1 0 1949978.7 0 1680441.1 0 0 0 0 0 0 0 9470294.5 0 0 4235120.5 0 0 865982.4 0 0 4523954.7 0 0 0 0 0 0 0 4025811.3 0 0 0 1817695.6 0 0 0 0 0 0 0 0 3795485.5 0 0 0 2366161.5 0 3111722.1 0 0 0 7662262.5 0 0 0 0 1108603.2 0 0 0 1274861 0 349.1391_29.3 C01804;C09002;C09031;C09976;C10550;C10650;C10718;C12189;C19933 Discadenine;3-(3-Amino-3-carboxypropyl)-N6-(delta2-isopentenyl)-adenine;8-(33-Dimethylallyl)spatheliachromene;Pulverochromenol;Uncinatone;Dehydrodieugenol;Licarin A;()(-)-trans-Dehydrodiisoeugenol;Maculosine;Ungeremine;Prosolanapyrone II M+2Na-H;M+Na;M+Na;M+Na;M+Na;M+Na;M+NH4;M+2ACN+H;M+2Na-H Multiple NA;NA;NA;NA;NA;InChIKey=GPTWTKZDAAYJRN-FPLPWBNLNA-N;NA;NA;NA 349.1391 29.3 4;4;4;4;4;4;4;4;4 349.1522_27.8 4506743 0 0 0 4631608.9 8083502.9 44078643.4 10671013 5078311.7 0 0 0 6457291.8 7411295.9 15601270 4719904.4 0 5976543.9 4192112.2 5064967.1 0 0 34035507.2 0 15551920.2 0 0 2801002.6 0 0 0 9323152 6691551.3 3887984.5 7448163.1 4643163.6 0 18783368.8 6392860.6 7952513.4 2605730.6 0 8206647.5 4061633.3 0 5713027.9 5204085.7 5288583 0 0 0 0 0 0 4762433.5 22383296 0 0 6071386.3 3593250.9 0 0 21766606.7 5700326.7 2726358.6 2203978.8 0 3158584.2 4992870.8 0 11758816.7 0 4040072.7 40670039.8 0 0 0 3991645.3 0 5453160.9 0 4803378.1 3764111.6 7259843.7 3415617.2 0 2714763.5 6384789.7 3278659 0 11852002.6 0 14465374.3 25523453.9 6809872.6 0 0 0 0 0 0 0 0 0 0 0 1891646.2 0 0 0 0 8754966 3513629 3227819.7 0 21108497.9 0 0 0 2976669.6 1537856.8 2682284.3 6357817.2 0 1677716.4 2592860.7 0 0 0 0 8234828.2 20040577.6 8276831.2 15863103 7912099.9 26994449 1445700.5 0 10326489.8 8920159.2 10795662.1 17898690.2 1211960.1 0 3587820.4 4621293.5 0 0 0 0 0 0 1165370 0 0 12829069.7 2030395.7 6105200.4 7724087.8 2410623.4 15608232.3 16933186.1 0 32427.4 0 15915903.1 8002572.3 12533576.6 0 1483329.7 3961245.5 8382077.1 18824801.2 0 0 0 0 0 2842509.5 1972351.5 3267407.1 21312431.7 16140709.5 4487494.4 0 12866869.7 0 9307288.2 2884285.8 28922273.2 18219712.5 6113207.7 3513940.3 0 0 1480855.5 0 0 0 0 0 0 0 0 24773395.8 0 4357446.5 5039092.7 10996493 0 0 0 0 0 0 6803176.7 7703894.1 0 3331596.5 22844242.5 4530867.4 6348120.9 0 0 4824161.1 33673028.2 0 3095112.7 6235028.9 10590641 0 12904705.4 4316370.6 5774536.8 5690873 8532215.9 2805381.2 40062865.1 0 6026293.6 8305561.5 3825127.2 4406946.2 0 0 0 4001809.7 349.1522_27.8 C01516;C03882;C06161;C06348;C06349;C07042;C08534;C09422;C10844;C12167;C16576 Morphine;Piperine;N-(EE)-Piperoylpiperidine;1-Piperoyl-piperidine;(S)-Coclaurine;Coclaurine;(S)-1234-Tetrahydro-1-(4-hydroxyphenyl)methyl-6-methoxy-7-isoquinolinol;1-(p-Hydroxybenzyl)-6-methoxy-7-hydroxy-1234-tetrahydroisoquinoline;(RS)-Coclaurine;dl-Coclaurine;6-Methoxy-7-hydroxy-1-(4-hydroxyphenyl)methyl-1234-tetrahydroisoquinoline;Machiline;(R)-Coclaurine;6-Methoxy-7-hydroxy-(1R)-(4-hydroxyphenyl)methyl-1234-tetrahydroisoquinoline;(R)-1234-Tetrahydro-1-(4-hydroxyphenyl)methyl-6-methoxy-7-isoquinolinol;Hydromorphone;Narwedine;(-)-Narwedine;Galanthaminone;Erysonine;Apohyoscine;Cherylline;Norcodeine;N-Desmethylcodeine M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple InChIKey=BQJCRHHNABKAKU-KBQPJGBKSA-N;InChIKey=MXXWOMGUGJBKIW-YPCIICBESA-N;NA;NA;NA;InChIKey=WVLOADHCBXTIJK-YNHQPCIGSA-N;NA;NA;NA;NA;InChIKey=HKOIXWVRNLGFOR-KOFBORESSA-N 349.1522 27.8 2;2;2;2;2;2;2;2;2;2;2 349.1991_28 6681061 8507847.7 32228414.9 30230584.9 4064283.3 0 0 0 0 3946114 52127632.5 0 2894325.6 0 0 0 1816670.8 0 7521737.9 0 0 3474886.8 0 15996944.1 0 28337483.9 33050239.3 8977807.8 0 61282751.3 0 0 27015530.5 2505234.6 0 20417360.2 9746081.7 0 1808585.1 0 16938908.1 0 0 0 6406990.5 6617202.6 0 0 24498883.3 19986063.5 6037265.3 0 31861701.8 34261545.1 0 0 0 0 2158217.5 0 0 8389118.9 0 0 0 0 0 0 0 0 8047547.3 0 0 0 33475792.9 30939276.8 0 0 0 0 3500415.4 1290953 0 0 0 0 0 0 0 943953.6 0 2713101.5 0 0 0 0 0 31717764.3 32365914.6 5839244.4 11373136.7 30868246.4 35575806.3 1606000.3 0 0 0 0 0 0 491714.5 0 0 0 23955152.7 0 16275447.6 15282807.2 1813545.6 0 0 20168871.6 0 31532414.3 0 0 0 1302267.1 8014357.3 0 0 4312589.5 0 0 0 0 0 0 0 2607628.9 242883.1 0 2861807.6 0 0 0 38191872 35869915.5 0 7439641.7 47749872.8 29760606.5 4374573.3 13828849.1 0 0 0 0 2882692.2 0 1341423.3 2584496.8 8146551.4 4507152 38253752.4 0 0 0 14761704.1 0 0 5702269.6 4027042.4 52116520 31452514.5 10779171.1 13009160.7 0 0 0 3436712 0 0 0 0 0 0 0 0 0 2992332.1 0 3330205 3067001.7 0 0 30506909.5 29858942.5 9706364.6 4101292.5 33597141.8 35909403.9 0 4000707.2 0 0 4879216.4 0 0 8606398.2 0 221702.4 0 0 0 0 0 0 0 0 0 0 35439491.6 32652359 0 0 22757409.9 2734215.8 0 0 0 0 754678.8 0 0 0 0 0 16495628.6 0 0 0 0 38536138.4 33259453.3 4959303.6 2546275.8 349.1991_28 C06094;C09112;C11858;C11860 Gibberellin A53;Ingenol;Gibberellin A14;Gibberellin A15 open lactone M+H;M+H;M+H;M+H Multiple InChIKey=CZEMYYICWZPENF-UHFFFAOYSA-N;NA;NA;NA 349.1991 28 3;3;3;3 349.2294_81.2 12607913.1 6237692.3 9374154.2 8436421.8 3192254.6 9026009 8443772.5 5900383.6 7586351.3 2487286.4 8203167 3854426.8 1252955.9 4966115.4 4380176.8 3649550 11485943.8 844360.6 9624309.8 7577428.7 3919315.2 9418026 6287192.8 12067406.7 3753552.3 8951179.8 8802366.6 0 13179649.7 9613622.9 12378327.6 7661276.4 6034868 3381889.6 10018904.1 5401280.9 9702313.7 4847925.8 7078745.6 2555219.4 3966995.8 4573140.6 4450378.1 9218135 5611750.9 14641161.2 8409541.3 12528206.6 5556120.3 14009345.4 11398223.9 6566900.8 17683588.1 17136037.6 3876225.3 3047558.7 8144046.3 9819817.4 2331905.5 5513429.9 4630442.2 15655362.5 6250346.2 4513211.2 6617412 14867064.9 11830192.4 9359250 3755707 11703992.9 9587553.8 3933748.4 5024631.5 8154917.4 12548464.3 13361044.6 6568169.7 8573731.9 8592571.9 8187159.4 6258359.3 10689799.9 11066355.3 4753442.3 5068991 14088432.6 4960662.4 5491807.8 5233558.2 3450128.7 4686725.6 3193801.2 0 6496188.5 6218242 9261063.3 4615812.1 5657028.2 5544270.7 7382261.6 5768955.6 7592007.6 14929774.7 10672366 11457420 8148201 8957441.7 4590016.7 6659370 15943712.7 9431015.4 8549809.2 8757353.4 5931614.6 8781400.1 5103651.4 7824300.7 7261161.2 4057117.9 5691610 3560215.5 13787127.3 6511251.8 6598254 7072832.4 1732174.4 7359132.7 8467561 4001262.6 10806658 4666140.1 4846192.4 6729329.5 7102435.5 4466404.9 3947040.5 6572060.6 0 7812731.8 5741743.3 6757842.2 4174683 4635268.9 4604244.4 6954769.3 3153193.5 16307644.3 16869753.5 18915687.7 9956237.5 27411318.4 2210915.8 3603801.7 3675678.2 7316712.4 3509318.3 6953609.7 6479565.2 4598321 7805393.3 2940856.3 6436964 4487159.1 6460853.4 4945377 6600821.9 5311137.1 6090712.7 9274444.9 10382754.7 8896570.4 8804621.9 5251695.5 16216411.2 3119387.2 8169140.6 9548528.9 9960471.1 10328501.4 9375041.1 11096527.2 4015154.2 5281034.8 8325906.6 10235204.2 6386240.1 7122211.7 6939541.6 7383431.8 4869254.1 5857639.3 8228275.2 5667769.4 11976001 6023505.2 7182209.8 9329734.1 6998617.8 5783942.9 5750936.6 14638285.9 6527675.4 9206088.8 6316041.7 9560656 8879309.6 8092067.7 9054898.7 10555050.6 3202855.3 6839217.5 8948381.6 5473233.5 16277391.2 16463461.8 14438943.2 10627002.1 4076315 5616938 8584683.5 8807211.6 8764208.4 9905256.2 8189313.1 6903391.5 11530152.7 13955001.1 12104174.9 7565895.1 9175062.5 3062997.2 0 4868693 6176574.4 0 6663072.4 2845491.1 8344334 3290614.4 4196041.5 3042613.9 7092549.5 5142415.3 3493449.4 6241960.2 2342467.1 5541754 349.2294_81.2 C01700;C06846;C07753;C09220;C11321;C15140;C20438;C20595 Globomycin;Benztropine;Benzatropine;Ibutilide;Mahanimbine;()-311-Dihydro-35-dimethyl-3-(4-methyl-3-pentenyl)pyrano32-acarbazole;3-((3-Cholamidopropyl)dimethylammonium)-1-propanesulfonate;CHAPS;33-Difluoro-17-methyl-5alpha-androstan-17beta-ol;Fumigaclavine C;2021-Diprenylterpendole C M+ACN+2H;M+ACN+H;M+H-2H2O;M+NH4;M+2ACN+2H;M+Na;M+H-H2O;M+ACN+2H Multiple NA;InChIKey=GIJXKZJWITVLHI-PMOLBWCYSA-N;InChIKey=ALOBUEHUHMBRLE-UHFFFAOYSA-N;InChIKey=HTNVFUBCWIYPJN-UHFFFAOYNA-N;NA;NA;NA;NA 349.2294 81.2 4;4;4;4;4;4;4;4 349.9304_69 2618470.6 1582544.5 530454.8 0 595104.2 839042.6 0 604528.4 609262.7 636363.1 0 767991.3 1548114.9 707782.8 1248566.3 732811.9 697058.7 0 956642.6 0 727792.9 1048381.7 0 0 709192.6 4726843.2 2615382.6 2273879.2 3102990.3 0 681426.5 762877.2 0 512835 1034100.8 0 1341820.9 4793137.1 706706.9 831685.5 1346681.1 820265.1 1162673.4 567870.5 0 1213003.6 582242.9 2203042.6 2033320.4 3462045.1 3586333.3 0 0 0 929199.7 406140.9 1071034.9 3842941.4 602780.7 961564.4 1699418.5 4470845.4 1290593.8 0 0 2758329.8 2001418 331984 3242474.8 1394869.4 0 0 2034756.4 784315 0 0 1421894.1 595501.3 0 1066071.7 0 4545158.7 1017254.7 553256.5 425085.6 1300024.4 362407.8 0 3274921.9 0 2264668.9 0 2320563.6 2108595.9 474446.5 407721.2 0 1792822.6 885983.3 0 2981198.1 0 0 1418178.4 1936498.3 0 821946.8 757995.8 701012.6 1099556.1 701785.6 0 1959492.1 1533109.2 3981568.4 3408931.8 0 0 0 1126627.3 829107.1 0 761255.7 0 908165.7 0 802176.3 715663.5 0 1393691.6 1013387.6 0 863219.3 1349908.6 703671.4 0 0 0 0 0 741968 717645.7 0 1402534.9 0 0 6052544 2253081.2 0 4894768.4 0 281035.6 461616.4 636817.4 1034524.7 805074.7 3013021.1 911895.3 1908679.4 1774356.1 788949 2831712.8 681180.8 1327612.6 1631006.3 916902.8 1131075.4 1288827.6 1019965.7 928007 1297906.9 1666997.7 733953.2 0 362283.3 878814.3 789791.7 0 907387.5 3520442.9 1413788.3 815201.9 1067894.6 708353.2 0 3163663.1 0 757273 0 811195.8 572736.6 3486379.7 0 0 0 742808.6 0 2412808 0 0 0 1478012.8 876083 0 2094649.3 941151.4 2583073.5 1062905.1 970371.2 0 0 923770.2 2643007.7 865689 0 6146264.8 791816.1 0 752774.7 562037.8 978325.6 733646.7 0 2030070.9 0 0 0 0 998590.7 0 0 0 0 1463440.1 0 0 742619 0 0 949459 805599.5 776544.4 0 0 0 0 0 349.9304_69 C11274;C14322 Tetrachlorosalicylanilide;2-Hydroxy-3456-tetrachlorobenzanilide;Chlorpyrifos;Chlorpyriphos M+H;M+H Multiple NA;InChIKey=SBPBAQFWLVIOKP-UHFFFAOYSA-N 349.9304 69 3;3 349.9809_70.8 0 843601.7 558477.5 1099357.8 743696.1 0 0 0 0 0 2421860.1 0 1003111.5 0 0 0 0 0 576646.5 0 0 0 0 0 0 579886.5 666212.8 1167474.8 0 2143479 509136.8 1011202.1 1264384.2 0 0 1705532.3 864316.9 0 0 0 0 0 0 0 0 0 1341212.2 0 567819.3 868543.6 0 0 0 0 1056651.9 0 0 0 0 570771.7 0 0 0 1432343.2 0 0 0 0 0 0 1744698.1 2518048.6 0 0 0 0 0 0 0 0 811295.7 0 0 1272300.2 1197511.8 0 373275 960868.2 0 0 0 0 0 0 0 0 0 728360.2 0 535073.3 343418.2 1111609.8 656185.7 1196500.5 0 1375892.4 0 0 0 0 0 922690.8 0 0 2399230.1 0 1240728.9 1620112.2 817591.8 0 0 1967612.9 0 1296107.8 0 0 0 0 1301597.8 0 0 1479775.3 0 0 0 0 1188551.9 0 0 0 0 0 0 0 0 330093.3 0 0 0 0 368740.1 734945.6 0 1162678.4 0 0 0 138800.8 942791.8 0 0 0 1288872.8 0 1012572.8 0 0 0 0 0 0 0 0 0 468188.7 1271050.7 1951937.5 1789529.1 441447.4 0 0 0 0 0 1671254.2 0 0 313527.2 0 0 0 1185170.1 1270805.8 1282753.3 1379469.9 0 1239623.4 0 845753.1 1099475.1 1035248.7 690334.2 1270953.3 2159339.7 699211.8 466080.7 0 0 364498.5 1483735.1 0 0 0 0 1731477.4 0 0 1061507.6 0 0 0 0 524755.1 580691.5 2087853.5 1717193.8 1615982.4 2254576.1 0 816645.1 1016549.7 1005696.4 0 0 0 790772.2 754575.3 1371171.1 1381879 0 0 0 1525051.8 626836.2 727119.8 673442.1 789440.3 349.9809_70.8 - - - - - 349.9809 70.8 4 350.0493_61.6 6613710.9 4319355.7 3729548.4 7058980.7 13014202.7 18468078.1 20128025.6 15688353.1 27539867.3 24552515.3 19553938.6 12118838.9 24662531.7 17327465.7 16044239.3 22427325 22177987.9 17904828.4 22005626.2 33797934.6 27728181.7 22159614.2 20697994.3 15423677.4 26086644.5 5880081.2 4651246.5 11382278.4 23900612.2 21944234.1 23218504.8 21608942.5 19093410.1 17071725.1 21912609.7 19153380.8 14982622.4 20579130.9 29883225.1 27304084.2 14315988.9 15635518 10284351.3 15527917.3 25284062.3 23637730 11109460.9 15368344.8 5550617.2 4226888.1 2611055.5 2670071.6 4036744.9 4026164.8 19631769.5 16350165.2 20789083 14032400.2 24546464.8 25497060.7 27563190.8 23487686.3 23504006.4 20778538.6 28980683.6 22043136.8 22753073.2 19201688.7 19499734.5 27837713.8 12557373.3 15424103.5 11581971.1 16598894.5 5603240.3 8835102.1 11511067.3 20952427.8 14777618.1 17347643.8 17029259.8 25542429.2 30963568.5 27105250.3 29315940.1 23646615.5 20348529.8 22396186.3 25235577.3 16502420.2 23880458 11194685.6 11566101.9 18337801.8 11115721.6 14346518.9 20458412.4 6200502.5 3156524.8 2596796.4 0 3504452.2 9146641.6 21787189.4 28267025.5 25834303.8 17946990.6 22400429 12625481.1 26410474.5 23634164.8 23471649.4 23985753.1 22166160 14363938.7 25695402.8 19304341.3 15786620.8 21068147.8 20996025.4 22587413 13873898.7 21051817.1 5516518.4 21840101.7 19666283.7 19950572.6 16189224.5 16036246.1 27660003.2 27090992.2 9734423 16194613.6 21128119.6 19635400.6 18878213.8 20155158.9 0 21352185.1 10352776.3 16871998.5 24387635.2 16154364.1 11634616.8 23394994 30702983.1 4487128.2 3340389.3 0 1526780.3 427870.8 0 19384596.4 14005970.3 20132441.1 14265995.3 12820953.5 23311025.7 10233351 20766782.8 12575990.3 17070108.8 12749712.6 13132183.8 16338534.4 23629884.5 16414642.1 18948505.4 13539643.8 21185779.1 15302652.1 16793582.5 13944461.5 5521104.8 0 12219040.7 19022751 37604820.4 11773515.1 35205301.8 20727441.7 15447213.9 20799454.8 19441850.4 28034599.7 20047282.3 31501598 15473094.2 25713588.3 15726192.2 17875438.9 19912462.1 18407601.9 27128962.5 24079731.5 21936494 6216796.7 7415949.1 0 0 5446672.7 3190226.9 22553660.7 24021568.3 15645324.8 19282454.7 26328613.9 22890949.8 26155600.8 9291679.3 19429709.9 26965547.2 27341614.6 31607397.2 24161975.8 29961452 13346203.4 31553494.2 19411392.2 14887926.3 18837459.2 24860603.6 4325142.6 2451419.1 19517464.7 18208953.9 20946649.8 18081384.4 16445337.4 18342651.6 21711906.3 11487328.1 18914016.9 20374687.4 0 16365139.2 16700307.8 20562962 13305213 16936608.3 22708772.7 19781218.4 24480743.1 5136229.2 6222195.9 2627412.1 8979142.7 350.0493_61.6 C18969 Chlorphoxim M+NH4 Unique NA 350.0493 61.6 4 350.0812_63.1 1568053 0 0 0 5197851.3 6957051.3 0 0 16619456.2 0 0 0 11397327.3 0 0 0 11489519.7 0 0 21028999.3 14026275.8 11542407.4 0 0 15351712.4 0 0 0 14415433.5 15381856.7 13132641.3 15229099.4 0 0 0 0 10517373.4 8006621.6 16380012.9 14815273.8 0 12146040 0 1683588.9 16652360.9 12442221.2 0 11309446.9 0 0 0 0 0 0 14125622.2 0 14943542.9 2982668.4 17113878 13578805.7 18738927.1 0 11106166.8 11242826.2 19521015.5 8995856.8 13418110.5 12946817.9 6588729.7 19615759.9 0 10326740.2 5457299.7 0 0 0 0 14071669.8 5076863.6 3722948.5 9234290 12576250.5 16202383.4 15591232.4 19664412.6 13408603 10802730 17738160.5 16593394.6 7985629.1 16405815.6 9581380.4 6342674.7 10041479.8 5383019 0 14876748.3 0 0 0 0 0 0 21559204.3 17076784.7 14056107.4 8631871.5 9830163.9 0 21857017.9 12796964.9 8625787.1 17239935.5 15069392.4 0 17651875 12054513.2 10652947.4 9125503.4 13482210.9 14673710.9 10143547.5 14803919.6 2799155.7 14621236.4 7761012.2 0 0 0 17873497.4 18737745.3 0 5679318.5 9904196.1 9335454.4 0 13274965.6 0 10641096.1 7238366.8 11372122.8 17456296.9 11423534.2 5429600 12858018.2 0 0 0 0 0 0 0 17654685.4 0 17382733.6 0 11205179.1 11887215.8 9533093.2 11129498.5 0 12810307.5 9968298.5 6194263.6 0 0 5244680.4 0 0 0 7795990.9 7882680.5 0 0 0 0 10853694 22901838.6 2070082.2 19364362.4 15542242.3 10993675.2 16124561.2 16957797.4 0 13505213.7 19386670.4 10499679.5 16588087.6 8156514 0 11013249.2 11678333.4 0 17241909 0 6139244.4 0 0 0 0 0 16035066.8 16988865.1 0 0 19262306.6 11544963.3 19704170.3 0 9357148.2 18452219.3 18820193.6 18450954.7 15221879 19536509.2 5289906.9 18347931.4 12861851.7 0 10719914.9 12852849.5 0 0 12415696.2 0 13723698.4 13906085.7 6398186.2 0 10179870.6 0 11968322.2 11557167.7 0 9560177.7 8231124 0 0 8840884.8 11195958.7 6856793.4 14936548.3 0 3373989.5 0 3022486.9 350.0812_63.1 C04684 m-Carboxyphenyl phenylacetamidomethylphosphonate M+H Unique NA 350.0812 63.1 3 350.1127_69.4 1118114.1 477467 555060.3 670355.3 3072394.6 0 665159.9 0 0 564409.4 0 545488.5 1486942.2 421449.6 1940613.1 0 0 664287.4 0 0 0 0 1436922.9 887144.3 0 380480.2 317871.8 745285.9 794684.1 0 0 0 0 0 0 0 502713 730125.8 0 0 4352803.8 0 818207.7 1509101.3 0 0 1934217.3 2478468.8 0 0 1120108.6 921114.9 0 0 0 0 0 1391415.1 0 0 0 0 968597.9 0 0 1215852.1 0 0 1388455.5 0 0 0 2256820.2 802535.8 0 0 0 0 783273.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 450262.3 1605726.5 591001.5 0 0 0 0 0 0 4015638 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 764931.8 0 0 0 0 0 0 0 0 0 0 749317.9 0 0 0 0 1143311.1 0 0 585449.3 729266.6 907425.7 1256114.6 732417 1830648.1 0 1591848.9 0 0 0 0 0 0 1028989.7 838024.6 0 1365202.5 0 0 0 0 0 0 1034207.2 0 702928.6 0 0 586913.5 0 0 489138.8 0 0 192754.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 707552.5 876807.1 0 4279808.7 0 0 1471405.3 0 0 0 0 985663.9 0 0 0 0 0 0 849144.2 0 0 863131.1 0 0 0 511620.1 0 888892.3 0 0 0 0 0 670533.6 0 0 0 0 0 0 0 1016517.6 0 0 0 0 0 753429.4 0 350.1127_69.4 C03277;C03762;C06608;C14852;C15550;C17355;C18270;C18275;C18276;C18284;C18285;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;Benzoapyrene-78-diol;Benzoapyrene-78-dihydrodiol;Anthocyanin 3-O-beta-D-glucoside;Nocardicin G;Benzoapyrene-cis-45-dihydrodiol;Benzoapyrene-cis-78-dihydrodiol;Benzoapyrene-cis-910-dihydrodiol;Benzoapyrene-cis-1112-dihydrodiol;Benzoapyrene-trans-1112-dihydrodiol;2-Amino-4-nitrophenol;2-Amino-5-nitrophenol;4-Amino-2-nitrophenol 2M+ACN+H;2M+ACN+H;2M+ACN+H;M+ACN+Na;M+H-2H2O;M+H-2H2O;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;2M+ACN+H;2M+ACN+H;2M+ACN+H Multiple NA;NA;InChIKey=UCQFCFPECQILOL-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 350.1127 69.4 4;4;4;4;4;4;4;4;4;4;4;4;4;4 350.2145_72.6 11197182 6337331.5 9053082.9 8284235.6 2537346.1 6243903.9 5541264.6 3958854.4 7132706.2 3186432 4990677.7 2371027.2 1421431.3 5865991.5 6044477.9 3336531.1 5178553.3 3975158.3 7774827.9 5446901.9 7051910.6 9950074.7 4188514.7 8172949.2 6185925 6792130.9 5851675.1 6266274.2 10996037.6 3290700.2 6675711.7 5395171.3 17628451.6 4457951.6 7112889.7 6758143.1 5251369.4 4378020.1 4718708.7 3651209.9 4075593 3819222.5 4133887.7 5275349.4 3497513 7806731.9 3598549.8 5663979.9 5114847.1 6936580.7 4409360.8 7917923.5 13814930.8 8569178.5 3442488.9 1815029.1 4119936.7 4307640.7 2969062.9 5838510.2 6413346.7 9400720.8 3088182.3 2475749.2 8825628.5 13165087.7 6933449.1 6422885.5 5979679.3 8616920.8 5675556.7 6369479.1 4546119.6 7877882.1 9378001.4 10786321 4755825.7 6717391.1 9469455.2 9875076.4 7795682.5 9930855.7 6011630.9 2621224.5 4160287.8 5288336.8 4832685.2 3650179.7 6139930.3 2279917.3 5471601.8 2743633 3927849.9 9797608.5 3189514.3 6246395.2 5222762.1 3881235.5 4324921.2 5470082.4 5843296.8 6582297.1 5934037 7431202.4 11093417.8 6537747.1 7148455.8 4482675.9 5474437.6 11229714.4 5212634.9 4857997.5 6525893.6 4454065.2 9052813.7 5002024.2 7215399.5 4988135.2 3890197 4285012.8 2998089.5 6223394.4 5290417.8 7046697 4545012.5 3267752.4 4493323 4713782.6 2513098.7 4958728 5683693.1 6923595.2 2720456.4 5723155.2 4036005.1 5431966.4 3629682.3 11543231.6 5626712.3 3182327.4 3862575 4886909.6 3847128 2426874.7 6648980.4 6503510.9 13893823.2 13077652.4 12874305.8 7207989.7 12419299.2 2876449 3704802.7 2600940.3 3879573.5 2341051.1 4930552 3417675.9 2646012.7 5641135.8 5185396.2 6327448.5 2934579.6 4422761.9 3724224.2 8480483.3 3785709.6 4069337.8 7050073.3 5767251.4 5293930.2 11198685.3 5872727.5 13486963.1 2785903.8 6975734.7 6069293.5 12643733.4 8445206.9 9474700.8 12206490.7 3941550.1 3568360.9 4588637.9 4717459.4 3821322.8 6487121.3 5893573.1 8399611.2 4172139.5 3860208.5 3629843.3 5148152.7 5977793.4 6854187.4 5771680.9 9045032.5 5648250.4 5241047.4 4543154.7 5043152 4026235.2 7190521.3 4429051.9 9094710.2 4602871.9 4997462.7 10364659.2 8861413 2898131.1 7795757.4 7597185.5 8200805.7 10768353.1 11157038.4 8616577.1 11405634.4 7309721 4731008.9 8018804.5 6467347.5 8493994.2 6010554.4 6258722.5 5904578.1 7123436.6 15549262.9 7532238.2 2591423.4 5282955.7 3902523.1 3683116.2 3534203.4 2843149 4573995 4453386.6 3026211.1 5066287.5 2790716.8 5144993.8 3428841.6 6027029.9 2913610.2 3109145.2 5308980.1 2387389.8 4413735.9 350.2145_72.6 C13786 Cetiedil M+H Unique NA 350.2145 72.6 3 350.2357_69.7 0 12165220.7 0 0 0 0 0 0 0 0 10156190.1 0 0 0 0 0 983989.9 0 1118523.6 1885.7 0 137987.9 0 5282419.6 0 0 0 0 1338375.1 15769160.6 0 844950.2 13679580.2 0 1458809.5 7569170.2 4983409.8 0 1267239.2 0 0 0 0 830197.4 0 2044868.3 2317734.6 1471863 0 0 8663751.4 10293271.4 2693417.9 0 0 2093863.8 1450845 1721298.9 1788754.9 796696.2 0 6889890.5 7116591.9 3922107.1 1090114.8 0 5056048.7 3098745.5 291368.8 4806850.4 4038730.9 50380.1 0 0 0 0 473579.8 0 0 0 1534167.5 0 0 876799 1679150.7 4787969.6 0 0 0 1198217.3 286590.5 382882.6 0 338276.1 2636085.3 1232773.5 0 714175.6 0 14936419.6 16430508.9 0 487914.5 0 0 0 2173847.7 0 0 4494286.5 2395612.6 2218253.7 1943957.1 1591637.6 4000972.2 0 4544153.7 3346679.6 0 0 0 12236074.3 0 0 2087070.3 0 0 1777382.6 0 2582668.3 815961.4 0 1708491.4 0 466681.7 0 1958381.2 0 1403592.6 0 2089767.6 0 0 276854 0 0 0 2294880.8 12381406.3 11269778 0 0 0 3936380.9 0 0 0 137631.6 0 395933.3 0 0 8818877.6 0 9922030.9 0 0 857863.1 9214374.2 352490.4 116177.4 5148761.2 0 0 0 10868964.3 8428908.7 950082.9 0 0 0 0 0 438559.7 1252014.5 891646 0 891203.5 0 0 0 1561243.1 0 1223122.2 0 334422.8 0 0 8528268.1 4557437.8 0 1276143.6 0 1736797.2 0 1946431.2 1881236.2 2037832.7 0 17918945.3 0 0 0 2752956.2 7380039.6 2170493.8 0 1166488.4 1336042.9 0 2096424.7 0 1579658.6 0 1606962.2 0 6520130.3 5838818.3 1587796.2 0 0 0 1201699.4 1348404.4 0 1216898.5 0 1390978.4 24465747.6 0 0 1933216 1628756.7 0 0 4066644.3 0 350.2357_69.7 C20266 AMD 070 M+H Unique NA 350.2357 69.7 3 350.3263_17.3 2062775.2 307922.7 300633.7 284800 4162598.3 3500699.9 5567736 1071017.5 449127.9 2443977.1 3076787.5 1157974.5 1788139.3 345793.4 418886.2 341051.4 352863.3 6516236.3 2183029.3 7982378.4 213397 10858358.7 4814342.6 337921.1 564358.1 290207 265078.8 531266.5 7983103.9 1658419.5 329703.2 324460.3 2262887.4 291587 1083789.9 375643.2 445009.9 312210.7 319925.1 3528498.9 276678 781177.3 5362436.2 317005.1 1814446.8 2922279.1 291082.9 2995926.2 276915 232124.4 2454906.7 3110790.9 0 6431090.4 3136880 6684867.8 179490.1 0 676124.6 872364.2 4168096.3 0 6276106.5 1018096.8 1753982.5 0 1268819.5 51354.5 3720867.5 105614.8 5097553.8 2776001.7 4074658.8 0 0 0 0 1234252.1 5255506.9 5418220.2 0 3100751.6 4425309.6 0 142484.4 171343.6 1083281.2 3581767.7 43126.5 0 4619472.3 0 7799394.8 3051301 141600 0 0 0 0 1169232.4 747189.4 700759.3 695253.1 721761.7 807380.8 789549.6 3196339.9 832033.2 697546.8 783315 688566.3 732512.6 694033.2 1060431.4 3586103.9 748928.1 723575.2 616856.1 2280641.6 3293172.4 793429.7 559147.1 953037.4 658564.2 694747.9 940496.1 936266.7 1159452.2 728897.4 1356222.2 1278334.8 2559388 7095209.8 1189300.7 6113197.4 726665.5 773728.6 855813.4 763915.2 1986864.4 10862341.7 651715.4 1062941 599847.6 8661357 1382233.4 646527.1 632228.3 1973380.1 1924334.9 84718.3 268138.1 3748971 2291832.5 424713.7 176508.4 301742 195169.1 2719754 4528451.5 9313015.5 1270580.7 7292310.1 1630750.7 6839665 191088.8 166383.7 563130.9 1605231.1 198475 337698.2 857726.6 243645.8 221531.8 230483.5 6465318.6 123934.1 2703719.5 199133.8 4498034.3 4451291.6 4936733.1 270455.2 238172.3 484151.9 1303791.9 221026.5 5966558.4 4225291.9 297295.9 266352.2 1532219.7 4605671.6 210618.1 224248.7 1248972.9 258922 194483.4 286291.4 1095606.5 242836.6 225321.3 9030727.6 490015.2 1262287 7354181.1 10873067.5 217986.7 240328 292038.5 218818.3 1438650 197810.8 1875812.2 178816.1 217582.2 590801.8 3463963.9 2878082.5 236121.3 2937078.6 6968274.7 200214.3 172328.2 210863.3 2117329.9 5661445.8 225522.1 1520403 1343546.7 2688839.8 3777113.6 2398276.9 1653319.8 689725.5 1110285.7 2230674.5 1571080.2 1253442 3099123.1 5398046.5 2214277.5 4405698.1 243551 223245.6 1425430.5 426127.9 350.3263_17.3 - - - - - 350.3263 17.3 4 350.7211_57.2 7665467.1 9819753 6274537.6 6721344.5 0 4170799.5 0 116346.9 1026129 1291475.3 0 2733055.3 0 5026970.6 872292.8 1687345 2021466.5 1065944.2 723186.4 1367628.5 616105.2 1983947.2 837520.7 2239881.7 2122524.6 7291167.4 9277414.8 3993288.4 736077.5 0 1006546.9 1186355.7 1639099.4 931368.7 1761864.1 3156431.3 1808443.8 4829142.5 819664.5 753820.5 5939713 3329373.6 1192896.2 1460725 400009.7 739171.6 733449 1099939.8 5776296.8 5302170.8 4641700.9 7178463.8 6612724.6 7119570.1 716033.4 1303929.7 520264.5 931565 0 10167374.2 1914814.6 0 1199955.4 0 0 1193671.4 706245.9 458170.7 0 0 0 2516482.2 1011114.2 0 4990131 8218360.1 0 2550746.3 843853.1 0 0 0 2100377.4 1297885.8 0 1313811.4 0 5306543.2 0 2138626.4 1457468.3 1016697.7 3131215.7 0 991235.6 0 957123.5 4602752.1 4166501.5 5815411 4289065.6 4364546.7 7212698.1 0 1501728.6 0 6386681.9 1281790.1 0 1093596.2 0 0 835711.8 0 0 1400437.8 1344637.6 0 5258260.1 1324861.2 1271604.7 2448634.3 0 4381902 755019.5 930045.6 5341401.4 0 0 1218771 914096.4 1842520.6 1245816.7 1344699 923407.1 0 1584591.9 0 860768.8 0 2127395.1 1155865.3 890818.4 714935.9 2142475 0 7775544.8 8396007.2 10111579.9 7645356.5 7603138.1 4378742.3 2006724.8 2884109.4 3086144.4 1053170.4 1352710 1460021.1 1873387.9 1705287 1467251.3 1411555.8 1404869 1479444.4 0 3664785.4 1305226.4 1698520.9 0 0 788619.2 0 10081383.8 6704788.2 4327604.6 0 1555716.2 1538373.7 1496951.2 2339085.2 1266974.5 1695839 1492008.4 1313302.9 1588477.1 1818145.1 1449843.8 1677597.4 918242.4 1209598.7 1148698.1 1952121.9 1420716.6 2224901.8 1058996.3 1511405.2 12391062.9 7161846.9 4351160.4 5228678 5976792 6417827.2 2613449.8 0 0 0 2051251.9 0 0 1027792.2 930695.1 271068.4 4698582.3 0 0 5562876 0 0 1558515.2 629678 1331730.8 0 6689859.1 6579539.8 0 1775385.6 9925810.8 1154883.2 1674690.3 596002.8 1443393.7 3102359.3 604344.9 827488.4 2075451.6 913907.1 725514.6 808227 0 837958.7 0 773004.9 607626.1 4066538.3 4747840.1 6315196.5 1488909.9 350.7211_57.2 C20585 Lolicine B M+2ACN+2H Unique NA 350.7211 57.2 4 350.8103_57.3 4582415.7 10734848.6 6081215.5 6536124 2335277.4 2569674.7 2181712.3 1920871.2 2901411.3 2599294.6 2349763 2244693.4 1938081.9 2629347.5 2002262.9 2552246 3026964.4 2643074.3 2027012.6 2509593.5 2654151 2704888.2 2865445.2 2144534 2480368.6 6823252.1 7170870.2 4433943.6 2453674.5 3075603.1 2583895.2 3277830.4 3029184.7 2525555.1 4538588.7 2124293.9 2434441.5 2549432.1 2640743.3 2233170.1 1821589.2 3111416 2721323.1 2380575.5 2181804.6 2363952.7 1956180 2851181.1 6965927 7217897.1 7983109.1 10677577.4 6513815.5 5923885.4 2200021 2265444.9 2217899.2 2456704.4 3101779.2 2054774.1 2407675 4750853.6 2438166.5 1840129.2 4861224.3 2095787.6 2862812.9 2208663.9 1866072.1 2069634.8 2100020.8 3431633.8 2063748.9 2065588.3 6559563.6 6339088.7 2694928.9 2060306.9 2665276.6 2352736.5 2329292.2 1999697.9 4723084.5 2601381.8 1919602.1 2762072.1 2386958.4 2028841.7 2358144.3 3929295.4 2187024 2445433.6 4201494.6 2492613 2701489.6 1733377.8 3031121.7 6492103.1 6678284 7770685.1 8906962.4 7139102.6 7810519 2820836.2 2679474 3566377.9 2694880 2910696.5 2947729.3 2458222.6 2234991.6 1944499.6 2038746.8 2327637.2 2752887.6 2623508.3 2356472 2469740.5 2802072.6 2863130.3 3229432.6 2561291.5 2557204.9 8483062.2 2318257.1 2266403.3 3945343.8 2613243.5 2220464.6 2575022.7 2595593 2929160.1 2892074.7 2406797.6 2777689.3 2031468.9 2220693.8 0 2459450.9 2259696.3 2429212.4 2564896.8 2603789.3 2601599.3 2145908.3 2659161.8 5967622.9 6341973.7 9042181.7 10879217.1 7713167.6 8153347.5 3100223 2533498.8 2972567.9 2757778.4 3009742.2 2378129.4 3564215.6 2831190.5 2805361.5 2780129.1 2888742.9 2473669.6 2563975.3 3315942.5 2528898.8 2747228.6 2535672 2560704.4 2848216.2 2462929 3113819.2 6796553.9 7665589.8 2558744.6 2415257.6 1935688.7 2297321.2 2522390.1 2868401.4 2268238.2 2474294.5 2548401.3 2932726 2654696.1 2233637 2973899.4 2267533.9 2810181.6 2825254.3 2705378.8 1661613 2544417.6 2797294.5 2530117.2 5697822.1 7011505.3 7432443.8 7843684.9 6835405.3 7523494 2535635.7 2747129.5 2243301.8 2475354.5 2214580 2223461.7 2714976.2 1970256.5 2521069.5 2543095.6 4334986 2006984 2474841.1 1934360.1 2179677.1 1975607.2 2870545.5 2733822.8 2887041.4 2819273.1 6940208.7 6827539.6 2545865.9 2584785.8 2486611.9 2664901.4 2263221.6 2600508.1 2442083.1 4866395.9 2682920.1 2624059.4 0 2545862.3 3007926.3 2156802.1 2490572.9 2681288.3 2302660.2 2822203 2553922.1 7743689.3 8107060.5 8235126.6 2432325.7 350.8103_57.3 C19204 Chlorendic acid;145677-Hexachloro-5-norbornene-23-dicarboxylic acid M+H-2H2O Unique NA 350.8103 57.3 4 350.8918_288.9 1828120.6 4326511.1 3277608.4 0 1569242.3 1870211.5 2319527.6 3866790.9 3870965.1 1940752.3 1011444.2 3464588.5 2909168.3 2493745.4 2650512.9 2318431.6 2938647.2 1572312.6 1739709.2 1917097.4 3310129.8 2389868.7 1620057.3 1882324.5 2190986.6 0 1946302.3 510987.9 1138758.7 1114536.3 3740974 825974.4 1753913.2 2289912.5 2165043.7 2199515.2 2709482.2 1860322.2 3024681.4 2420908.7 2882634.2 2775832.3 2298389.9 3418336.4 4279450.7 3476259.5 4533575.8 3344312.1 4497954.2 4368090.4 2842380.6 0 0 0 2879149.8 1756457.7 2091617.4 3015418.4 1165007.4 1295604.3 2414141.6 1780390.3 2468198.4 2527614 1850384.8 2184590.2 1565866.3 1849320.1 2069972.7 2404152.6 2058178.7 3117906.5 1715022.5 2422430.9 0 0 2924214.7 2326422.9 1660178 2997883.9 3278904.1 2611745.9 2106443.5 3936987.6 3604580.2 4095046.6 4121345.7 3027172.4 3561998.7 2680009.5 969330.1 3334282.9 4120770.3 2316871.8 4471639.8 4071999.5 2492109 2259347.6 0 475107.2 694692.4 15259.7 0 1119554.3 2482363.1 3521639.6 2892984.2 4697473.1 2279286.8 2370070.6 2213930.7 2699674.1 1818929.6 2503655.5 2006972.3 3147174 3062313.5 3011258.1 2785246.8 2816496.9 2273951.4 2970767.9 2082406.1 1012920.4 3019931.8 2854200.2 5524856.3 2963156.5 3308344.8 2710194.1 2829181.3 2878926.6 2565977.6 2707271 2734410.7 2711352.9 2695825.1 7239578.7 1777289.4 2349860.3 1993808.5 3145395.2 2822989.2 2889779.9 2526198.8 2389291.4 0 0 0 0 362735.5 3946959.7 767405 3497643.6 2325338.8 2910106.2 2155981.9 3817661.3 3453833.8 2263305.5 2795544.7 2567280.1 2240951.7 3794213 2235810.6 1555317.6 2956765.9 3344830.9 3215006.7 2190531.3 3694891.6 3069083.6 3238997.3 0 4095456.7 2663984.8 1135341.8 1784103.9 3400103.6 2160546.1 1846515.9 1020700.3 2336224 2432423.1 2252966.8 3417133.3 2149231.5 4113878 2060735.1 2646074 3642155.3 3884026 4411522.9 3556260.7 1417618.9 2635276.2 119231 0 1609872.8 1706216.5 2330799.4 0 2329669.4 1383445.1 2719528 2987848.1 1619239.6 2414193.9 2551599.8 3319462.1 2276202.9 2317489.9 1525316.2 2454668.9 1528786.3 2426150.4 2842439.9 2667723.9 2798408.4 3151198.9 2854336.7 2223717.1 0 0 2524547.1 2736162.4 2201100.9 2659127.4 3018087.5 2753525.4 2682458.3 2825965.2 3094675.1 2280068.6 9775872 2795223.3 2926776 2894375.1 3014858.6 2413446.4 2798588.2 2276075.9 3111456.8 3000529.4 0 3124831.9 3048927.7 350.8918_288.9 C14190;C14376;C14380;C14733;C15248 2345-Tetrachloro-4-biphenylol;4-Hydroxy-234-5-tetrachlorobiphenyl;4-Hydroxy-2246-tetrachlorobiphenyl;2246-Tetrachloro-4-biphenylol;4-Hydroxy-2346-tetrachlorobiphenyl;2346-Tetrachloro-4-biphenylol;2345-Tetrachloro-3-biphenylol;2345-Tetrachloro-3-hydroxybiphenyl;4-Hydroxy-2355-tetrachlorobiphenyl;2355-Tetrachloro-4-biphenylol M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple NA;NA;NA;NA;NA 350.8918 288.9 4;4;4;4;4 350.8919_20.6 262997.6 237645.2 263364.9 0 882226 2256375.7 3450555 297148.3 2839681.6 214292.7 249308 1896116.6 335062.4 284985.6 3096820 3138376.8 288849.9 352114.9 224332.2 350471.1 1012667.1 292680.8 360821.3 370240.1 3986216 0 210983.7 321156.8 344959.4 349145.4 288003.9 341322.7 352412.9 293624 339371.3 314325.9 335952.1 312000.6 361076.3 451171.6 494777.4 446206.5 459993.2 504477.3 464153.3 457951.2 485636.3 468509.3 449790.9 302353.2 447559.4 608653.5 1349626.2 2847474.9 283777.4 410255.9 438306.6 269238.2 450356.9 432985 465287.9 452104.4 486633.3 436499.1 414208.5 382185.3 413297.9 164207.1 433102.5 434022.7 404599.2 348113.2 302597.6 417338.4 4174381.8 4740582.4 288151.8 329133.8 405505.3 374442.2 452511.6 427070.3 224432.8 440994.3 429646.7 521789.8 445498.3 526811.8 432322.7 459629.9 475483.2 465520.4 458563.4 407851.2 474332.1 396539.8 436005.7 272187.2 0 1111227.7 0 256499.2 2651214.6 0 294718 350490.3 338597.4 482911.5 469802.8 404355.2 430062.1 445507.2 204075.6 462019.4 496217.1 483173.8 529872 500352.1 550790.6 566780.2 546519.2 521026.9 542502.7 0 428449 523736.3 580569.2 572279.1 595630.4 514374.8 550030 529794 483178.1 410251.4 459215 404192.7 416772.8 702371.2 490981.1 521654.7 486681 376817.5 515544.4 345514 333022.5 338343.5 4420313.9 2872478.7 2825797.5 3096662.5 535460.9 692001.5 550502 682639.5 551064.1 726807.3 70416.3 703761.9 690897.9 798893.4 674237.6 743271.5 400466.9 285753.7 415826.1 327353.2 669602.8 749837.8 361746.9 697893.4 745834.1 323873.9 625440.6 696125 501982.2 0 376411 1452908.1 268437.5 448111.2 350762.5 281509 225896.3 0 341974.7 610515.7 446774.5 627244.9 74151.4 0 268272.6 744754.6 305855.6 405000.1 462010.7 405800.3 2417808 3524947.3 1297513.4 1121110.3 375822.9 0 381891.7 447624 161670.6 446519 303024.3 359704.8 542199.2 508986.5 129713.9 319580.4 3051380.5 249521.5 0 453969.6 467120.4 535829.2 520894.6 464034.6 470836.1 279767.3 4621392.7 3222688 147057.7 396955 298795 476244.7 502150.6 477492.9 306802.4 342367.4 380353 427048.8 805740 391504.1 567140.1 478435.4 131080.5 468697.3 239825.6 452822.4 452467.6 183195.8 0 2227889 485660.6 350.8919_20.6 C14190;C14376;C14380;C14733;C15248 2345-Tetrachloro-4-biphenylol;4-Hydroxy-234-5-tetrachlorobiphenyl;4-Hydroxy-2246-tetrachlorobiphenyl;2246-Tetrachloro-4-biphenylol;4-Hydroxy-2346-tetrachlorobiphenyl;2346-Tetrachloro-4-biphenylol;2345-Tetrachloro-3-biphenylol;2345-Tetrachloro-3-hydroxybiphenyl;4-Hydroxy-2355-tetrachlorobiphenyl;2355-Tetrachloro-4-biphenylol M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple NA;NA;NA;NA;NA 350.8919 20.6 4;4;4;4;4 350.8988_57.8 0 0 0 0 977785.3 1519466.5 0 0 0 1174857.4 0 0 1333474.7 0 0 0 893366.9 5221174.2 0 0 0 0 0 1492001.5 0 0 0 1075202.1 15214730.5 2563940.8 2875632.4 3574099.3 0 1070560.6 4571806.5 0 3292133.1 0 2611492.5 1564424.2 0 1265280.4 4730199 2021373.9 1100505.5 5436450.8 0 2479304.1 0 0 0 0 0 0 1034137.9 1272895.4 4700671.6 160123.1 680822.3 0 5362196.5 1849184.7 1321844.2 2220510.6 419349.3 5948147.4 5455967 0 8009006.5 306928.4 2919372.8 5453700.8 5492374.3 0 0 0 227432.5 0 0 3500419.4 0 7552810 0 0 2737090.1 210226.4 3637809.8 5353560.7 0 0 8723276.5 7049090.2 0 0 4393527.6 5155936.2 1631424.9 0 0 0 0 0 0 0 519781.3 3521311.7 3462625.5 417912.9 9962220.3 1261804.2 3318529.4 420868.3 1275191.7 2631212.8 383950.4 1525173.1 2644885 1308723.5 5037835.6 8124152.1 1896823.4 1048791.5 2984783.6 0 1110064.4 3229802.3 3729534.3 8992427.2 4328755.3 2108378.9 7910625.5 4887652.8 0 539664.9 0 796786.9 3070532.6 0 703236.5 11421405.9 427747.4 976217.9 1223971.3 7901543 0 734886.9 0 0 0 0 0 0 271706.2 0 0 0 0 1230093.7 1068501.9 7445635 0 1995548.5 1590800 0 1761153.6 5618237.9 2776486.7 3483560.1 0 0 3482337.2 0 0 0 0 0 2550831.6 0 0 1775616.2 5172506.3 218747.7 0 0 11348550.8 164783.6 0 0 980297.7 0 0 4900247.3 4142689.5 238316.2 365476.5 328024.8 0 0 0 0 0 0 3971821.6 446462.9 0 0 2407548.2 8082756.8 504260.8 2988683.5 0 0 1258341 677038.6 5870956.1 499628.7 2413290.7 1128726.5 3675413.4 0 272546.3 2862990.8 0 0 1379898.6 335584 286279.8 157746.6 6461192.6 4083878.9 3085411.4 198855.6 9114626.7 0 0 0 6304677.5 325876.9 0 5292046.6 0 5884419 228325 0 0 0 0 350.8988_57.8 - - - - - 350.8988 57.8 4 350.9178_59.4 4314705.5 29747404 38662638.6 36186506.9 3357870.9 3591482 5005127.4 7234559.1 6388506 4934093.8 4996342.6 6496871.2 3755383.3 4817687.8 5284402.6 3995804.7 4337050.6 5239891.6 4810244 5645516.6 5851597.5 5975943.8 6159100.2 3867261.2 3983796.7 45150384.8 44873822.7 16790716.6 5037813.5 2727786.2 5640473.2 3782915.1 6828536.5 5439168.5 5355887.8 5715836 4912014.2 5124174.8 7373471.7 4250597.4 1597011.8 4144650.4 3943225.3 3545881.5 3974478.2 4298143.5 3163525.4 3052221.9 38311068 41468924.2 16552794.2 22551119.8 39799818.4 41221825.3 3955441 2457322.2 5110258.9 4558043.4 3162399.2 4539201.2 3658232.9 2902916.6 4652288.7 4155958 3589926.8 3475892.3 3396910.9 5151871 3291061.7 3450846 3146930.7 6694778 4219724.5 2909207.9 38964025.3 39564281.6 3723579.9 4142932.6 4073559.3 3866869.6 4430110.1 3835672.3 3357317.9 5708757.5 3908889.9 5934399.9 4254801 3494486.9 5009696.4 9078036.7 4184857.5 3952578.3 16518486.2 2400880.9 4132479.6 5503649 6248232.7 40796609.3 39437190.3 22280264.4 24123151.4 43822834.9 40923771.1 5230749.6 3658328 4955279.3 3539739.5 5819953.7 2917975.4 4200804.2 4053918.6 4799466.7 4843743.9 5662883.2 3790001.7 5110508.5 4273311.7 5735334.6 6353614.2 4231957 4520792.2 4759768.6 3953228.8 41707419.1 4796400.2 4147366.4 7658948.1 5733482.7 5697227 5696575.8 6154000.4 6093816.2 5341568.1 5414339.8 4737584.6 5168024.8 5798052.4 0 4803193.3 3437507.7 4914940.2 3622077.2 6583514.6 4726688.4 6144635 4936801.1 43801344.6 43433817.5 23409941 20768092.5 34332741.3 33852556.8 6964865.4 6646165.6 2348012.4 5830313.8 3631488.1 6708736 8384334.4 3530346.5 4291370 3676540.2 3283431.3 3581445.1 2924970.9 5074803.7 3858095.8 5287767.9 7387939.6 3413129.6 5302820.3 3320366.9 5133800.5 41708189.7 42252425.3 3517330.3 3056014.8 5297299.1 5758955 4953014.9 4538924.5 5747497.2 5423268.6 3708050.2 8332854.6 5659979.4 6674958.2 7662217.1 5000646.5 3629295.2 5746746.6 5787436.2 5185437.6 6335468.6 4967312.3 6196743.3 46539775.3 45755276.5 23423313.2 20534988.5 40725735.4 37288380.7 4084006 1895838.3 6056372.5 3812882.9 3492995.3 4468623.7 6475410.2 3369084.1 5442767.2 3383748.6 7543658.7 5511263.8 4654135.2 3390999.1 5369220.5 3226418.7 4607407.7 5271459.9 4340375 4348142.9 38313924.2 41311473.3 3640191.7 5517630.1 3142904.3 5025425.4 5145949.4 3298314.3 3061078.9 16868956 5459940.6 4780816.2 4295876.4 4680429 5587296 7169150 5100991.6 4102818.3 4990782.3 3457752.4 5129867.5 42461851 41047637 21419207.5 2983836.3 350.9178_59.4 - - - - - 350.9178 59.4 4 350.9871_68.8 1584202.7 2602900.4 2465081.5 2310687 2922160.6 2315799.8 2037100 1971348 1972166.6 3371437.3 2303393.4 4287409.3 3597553.8 3205454.4 3367817 3776906.4 3505781.2 2637490.5 3295315.8 4080598.6 3654862.1 2955295.8 3727389.7 2961161.3 3738522.2 2822087 2363859.1 3741729 4227215.8 3100640.9 2425751.2 2793518.3 2794811.1 3239708.6 4315337.4 4844023.1 4368207.4 5372281.4 3584052.9 4047145 4278536 5074964 3145591.2 4710467.3 5190823.4 4007140.1 5144210.6 4814615.3 3665547.3 3793070.3 1957509.4 2315733.2 2539361.9 564293.4 2874846.3 3390184.1 3136875.1 2967023.4 3924103.3 2674222.7 2529934 2719205 4258702.9 2555642.2 2844385.2 4144839.3 3418877.8 4265062.3 3706235.6 3581207.6 4209085.7 4342410.8 5421639.8 3008105.6 2214549.1 3250589.6 4991380.4 3245756.4 5073522 4256432.4 3439696.6 3330014.8 3520312.9 4251216.1 1633620.9 2967120.9 4578594.2 3046728.5 4748376.7 4537650.8 4974862.1 4270146.5 3477803.1 3763681.1 4847283.9 4201460.4 3496814.7 2591929.1 3390882.3 2709005.9 2143182.4 3534707.9 2548673.2 3926984.3 5725246.9 5436301.1 4907673.3 4197101.5 4336402.5 4417505.3 3288211.7 3572983.1 4141696.8 4532855.4 4026577.1 3825942.1 3281831.6 3701624.9 4072150 3595219.2 2820749.1 4404273 3363797.9 2985412.1 3637012.9 3622043.7 2860952 3433653.8 3090104.6 4049391 2893453.5 4055581.1 4242544.1 3334344.3 4006654.8 3011615.4 3128998.9 3069094.4 3526191.3 4131138.2 4004933.5 3675892.9 2885487.2 3252260.5 2885468.8 2109197.5 1176642.6 1958012 969523 1764072.3 2566170.2 1846949.4 2344793.6 2892375.4 1946895.4 2589832.4 3378008.3 3464859.7 3089546.9 3667273.8 3256659.9 3710186 2558863.9 3366252 2848049.7 4279070.6 3409970.5 3916305.7 2907645.3 2190617.2 3188897 3244931.2 1921181.9 2511401.2 2750750.2 4073535.3 4862388.3 4969416.9 4607005.5 4191333.1 3099270.5 4516672.8 5184736.9 3835321.7 5011253.7 4826390.1 4700719 4753871.5 4962860.9 4259328.9 3625063.3 4398081.3 4647730 4794816.9 3430712.1 4225183.5 3569834.2 2986341.4 2731845 2723448.6 2751606.5 1963879.4 4336859.4 2754167.9 4557295.9 4610209.7 3525965.3 2850794.4 3481423.2 4726067.8 2594765.2 3277311.5 4916463.6 3950926.5 4243025.2 5563132.9 4351522.9 5315223.8 4388297.9 3158569.8 4708263.4 3753960.9 2180062.2 1288928.3 3277441.5 2842178.2 4151648.4 4908097.7 3983766 4192906.1 2981948.6 2133249.1 4393552 2780899.5 3136764.9 2624769.4 2709419.7 2685591.8 4327624.5 3436305.8 4117952.1 4482823.1 3926700.8 3321963.4 2897342.6 3041626.8 4395912.4 350.9871_68.8 - - - - - 350.9871 68.8 4 350.9872_241 1738013.6 1396953.7 1229805.1 1301773.9 1306765.2 3145796.1 2583716.9 3113752.7 2081686.3 1534751.7 3480851.5 3342689.9 3125438.2 3033234.4 2585089.6 2898340.2 2070221.2 2563174.6 1445391.7 2595854.8 3917686.2 2687685.6 1877765.5 2511908.7 2961148.6 1291050.9 1227905.2 3259713.5 1523451.7 1024352.1 3492194.1 1648352.8 3358443.6 2826850.7 3089679.8 4221142.4 3850935 4398192.8 2956769.1 4063709.2 2741119 1782133.4 2626102.1 3414756.4 3918116.5 3480409.2 3115263.5 2709076 2566563.6 1462848.2 1769720 951369.7 1596510.5 784420.8 2591261.9 1836028.6 1814560.3 3319252.3 1209072.3 2654625.2 2347074 2541312.5 2714732.3 3101374.6 1938728.9 3300834 1701580.9 3348233.4 3047970.1 2681450.1 2987964.4 2835100.6 4166832.2 2920433.8 1829813.6 1126975.4 2709239 3674329.6 3120645.3 2540681.1 1664120.4 2777626.3 1206457 4104161.6 1198586 2068945.8 3716041.6 3352141.9 3477818.2 2579522.9 2721327.4 3722122.7 4451076.9 1606575.1 3233565.4 3794844.6 2732694.8 2218948.8 2140961.3 2010524.9 3205190.3 1570512.1 1373750.8 1282818.8 3931927.8 4502457.8 1871046.3 3571800.1 1438918.9 2423968 2649651.5 3046318.5 3497134.6 3373938.4 2965656.6 2463870.6 3653592.2 2689305 3445199.6 3493369.5 2768521.8 2361719.2 2409278.1 1484391.7 2384154.8 2727167.9 2922356.5 3085605.8 2312568.2 2918702.3 2436382.5 3282933.3 1154521.9 3189351.7 3491434.9 2818664.4 2029424.3 2061257.8 3252084.9 3354804.2 3134265.1 2335811.5 3046827.2 3703014.1 2758597.1 3629736.2 315290.8 733146.2 1072874.2 1505199.7 1322356.2 1886512.8 2194940.5 3127703.4 1322319.6 1220206.2 2478266.3 3428439.3 2697398.4 1631152.4 2595829.4 2657956.5 1530935 3453677.3 1292239.3 2728492 2427255.8 3474362.5 2168826.4 2083666.3 2566192.1 3217258.1 1158524.3 1713579.2 2202133 1556861.7 2957236.7 3525056.9 3931051.2 3415091.7 3619316.4 1459463.1 2940098.4 3747237 2857748.5 4532754.9 4397725.8 4487083.9 2914411 2214453.6 3625078.3 4086564.7 2280147.7 2551536.1 2764503.5 3088671.6 1618833.6 1726466.6 3012302.4 2657274.5 1812531.1 2354352.8 3420276.8 1242637.5 3075521.4 3714888.2 2091753.3 3435485.2 3441862.6 3157477.6 3035317.5 907183.7 1499865.7 2217230.2 1542534.5 3390683.3 3268692 4049663.1 3839601.1 4018453.2 3769940.7 2938446.3 1086677.1 859323.3 2075565 3273464.4 2493544.5 3153932.2 2131981.8 3139568.8 3789836.8 3172717.1 1554037.7 2195106.1 3028666 2083395.6 2155568.4 3200335.9 4097417.1 1804668 3309341.2 820434.8 3347272.7 2762872.6 1951218.4 3353307.4 2193033.9 350.9872_241 - - - - - 350.9872 241 4 350.9914_59 1926369.5 6135971.9 5287097.9 5275961.5 1456475.8 1147298.8 3771197.9 1766438 1179775.9 1882975.8 4246698.8 1595687.1 954309.7 2169764.4 827456.7 1369763.2 3064883.9 1379119 1268064.3 2045892.9 1420634.9 1050045.2 1293333.3 2232520.1 1243623.9 3602112.3 4546897.1 2573440.3 2102687.8 1880199.1 1178317.9 2008265.9 1901487.5 773407.6 2112834.7 1571453.3 1407599.7 3520577.5 1653534.9 1222043.4 1178627.6 1463816.5 1495551.5 1548546.7 1220543.8 1337664.3 4818792.6 2190680.9 5203081 5222572.7 8853741.2 8434359.9 6712038.3 6932702.6 1378816 1570034.1 1654453.3 2077601.5 1636974.6 1643398.9 1524144.7 1040417.2 1605683.2 1870345.4 1805195.9 1870396.7 1806335.5 1238618.4 1678463.9 1694096.1 1345618.7 3136433.4 1621071.3 1616433.4 5503363.8 5524541.8 1284919 1429467.8 1839348.8 1612073.4 1972203.2 1361938.3 2201012.7 1276511.9 1869573.2 2340986.4 1671650.1 887425.7 2802666 1823235.7 1820056.7 1290271 3457526.3 1108683.7 1752901.3 2414439.2 2069368 4819391.1 4275962.7 5710638.9 7222221.8 5209385.5 5550258.3 1626490.5 1707779.6 1433043.8 1759424.5 1932022.9 2982343.6 1572594.3 1249604.1 1332990.3 1585915.9 1512117 1798805.9 1491725.5 1749944.1 918481.3 1451224.5 1578385.3 1175307.2 1545696.4 1678519.7 5292670.1 2243979.4 1896797.7 3053132.1 1499474.6 2366635 1317883.7 1258250 1999346 2331126.5 1724542.9 1836131.2 1701672.9 1209381.1 5779678.5 1121717.8 1711635.3 3023102.9 1615150.2 2473467.3 1503907.6 1872350.9 1223007.3 5689530.5 6956903.8 6923193.1 5844303.6 5906881.6 1319273 1151969.1 2068907 2003199.3 1097799.4 1779761.9 1073917.8 3217480.3 1964140.2 1913334.4 2171446.8 1581780.9 1948535 1807317.5 2193196.6 2125602.8 2185494.1 903736.8 2218136 1208563 1609289.5 1403942 7854575.6 3359038.9 1573599 2235708.1 966101.3 1850298.6 2235249.1 2231119.1 1947192.8 1043683 1772142.4 1538592.7 1831388.2 3171450.2 2273431.7 1246724.9 2282892.7 2976347.8 1463071.9 2103531 1751290.7 1671508 1289426.7 6963865.2 7501608.9 4488640.3 6396455.3 5288413.6 5442081.8 2273461.6 2927376.7 1137134.2 902354.8 1070171.4 1011674.2 1262178.5 3539018.2 2029172 1537707.4 3007061.4 1436106.8 2444632.7 1009998.1 1709043.9 1059313.8 2406057.2 1815374.5 1899641.2 1782611.2 6381963.9 7186883 1784665.2 1551383.1 1044881.7 1109221.2 3877408.8 1796340.1 1226531.2 4412455.6 1433718.6 1345220.3 0 2690895.2 1612920.3 742686.3 1625343.4 2043674.3 1102866 1359257.3 2706283.2 4285135.8 3916721.2 4286464.8 1049560.9 350.9914_59 - - - - - 350.9914 59 4 351.013_300.1 10332316.1 2866691 5909864.8 6608688 3826223.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4774879.9 7268670.2 2732566.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2963973.4 6483627.1 11441734.4 15787788.9 16202703.4 3472121.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10636689 12782037.7 1998467.4 57101.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2118265.7 4976648.4 12466593.6 12553088.4 11077753.8 11077570.3 2134784.4 924458.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2013271.3 990035.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8615644.9 13529465.1 20447407.1 16166959.3 14600460.2 1377710.6 312297.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7847869.4 537433.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3174394 3370143.6 6817461.3 10303605 10999837.4 11345362 823261.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7430307.8 14657007.8 1264503.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130091.7 471118.7 0 351.013_300.1 C20670 2-Amino-5-chloromuconate 6-semialdehyde 2M+H Unique NA 351.013 300.1 2 351.0527_61.6 0 0 0 0 1257447.7 1102800.8 1037367.1 5518094.3 2835129.4 1087832 808420.3 644279.9 821511.8 765133.3 3777041 2400706.6 2361454.8 764647.1 2101978.9 950451.6 1350451.4 5650638.8 1742957.1 2005106.3 1742387.8 0 0 7222590.3 1651309.2 2060210.4 4523938.8 2064592.7 3152356.7 815170.7 1600616.7 1864163.6 698726.2 3845864.2 1417308.2 2493672.6 1164379.1 454620.8 791458.5 1456607.9 719816 3504592.3 1375054.1 1357748.2 0 0 0 0 0 0 1894267.5 1019405.9 1948274.5 2431155.8 1594188.7 1101704.8 5082107.3 893275.4 2282919.5 776044.7 3164418.1 929909.3 1566044.4 948411.8 2479062 874672.1 1337492.1 776406.6 2361326.6 2002202.8 0 0 4438337.1 2573303.9 3063174.5 1114683.6 1958983.3 1499232 9186324.4 1147424.6 1178947.1 1570332.2 1429969 1220305.1 1680157.7 739178.6 999662 1017864.3 1124643.9 1145177.4 2717337.4 807561.2 3347375.8 0 0 0 0 0 0 2044062.3 1135905.1 2665069.3 503611.4 2682765.6 327836.2 5894580.6 1839700.1 942463.1 2353752.8 2868792.6 638767.6 2275784.5 2758004.4 5882496.3 1253004.9 2322923.1 3819431.7 3143907 1871775.2 0 850814.8 5439474.3 906079.2 799543.8 479484.7 5358327.3 921339.3 2344112.9 1059810.1 2208581.2 1002588.8 1068423.9 705803.3 0 815821.4 1173370.8 1154793.1 570001.8 3359000.4 905243.2 1446418.1 1467230.8 0 0 0 0 0 0 4830386.9 1415714.2 805915.7 2234458.4 725447.7 601258.1 0 1678724.6 3665055.7 2001680.4 0 4663607.5 2991284 2923118.7 0 472648.1 1806082.8 275271.8 231670.8 401104.5 1832386.9 0 0 2410133.6 1255427.3 1079539.3 205220.8 1579560 4111846.6 3366521 682482.5 5570931.2 2112816.2 3262583.8 615995.1 4090001.7 1223398 2150997 2112767.5 690314.4 2943072.4 1223632.8 3247078.3 1597815 1447361.2 0 0 0 0 0 1856346.6 1064206.3 2683166.5 1296402.2 1707044 1525148.4 3536183.9 1632478.7 1341383.4 901723.7 998805.2 1010999.1 2003867.1 1061903 3798002 962368.7 872569.1 2132929.5 2991535.7 1010058 0 0 3479223.7 1517623.5 2354549.1 1094197.6 1630880 959041.2 1605006.5 1548517.7 323555.7 1155438.4 0 28248.2 4288524.1 1112641.2 902103.2 4178226 2029083.5 2830912.5 689822.9 0 0 0 7094321 351.0527_61.6 C01041;C02928;C03212;C08404;C18889 Monodehydroascorbate;Monodehydroascorbate radical;Ascorbate radical;Semidehydroascorbic acid;2-Dehydro-D-xylonate;24-Dihydroxypteridine;Lumazine;Pteridine-24-dione;24(3H8H)-Pteridinedione;Glucocapparin;Methyl glucosinolate;Pyrazosulfuron 2M+H;2M+Na;2M+Na;M+NH4;M+H-2H2O Multiple NA;NA;NA;InChIKey=UBTOEGCOMHAXGV-YCRREMRBNA-N;NA 351.0527 61.6 4;4;4;4;4 351.0993_241.2 1302569.5 1788185.6 1648444 1976464.4 999346.1 821990 2098619.4 1538067.2 1109415.3 1276129.5 1543870.6 1576116.3 2007254.6 2236968.9 2067284.6 1517947.2 1110527.1 2076785.7 2313765.2 1553009.4 2100718.7 1577159.7 2070483.1 2109772.9 1278912.1 1242293.1 1487463.6 2908089.1 1290274.4 1160824.8 2283677.8 1230660.3 1918615.5 2163918.1 2081337.4 1452508.8 2590706.2 2181307.8 2623509.7 1883141.9 949109.6 905864.9 671622.2 1580911.8 915791.1 1484926.1 1520735.5 1399684.1 723353.1 972944.4 1058809.5 1807095.4 611575.1 1191059.5 1427642.4 1398666.3 2351440.8 797579.2 1397663.9 1329893 932344.5 1891808.2 1227828.1 1245539.3 897833.9 1568487.9 1093402.6 1844797.5 1508537.3 1008628.8 2135526.7 2204113.7 2206042.3 1888611 1262883.7 1972013.7 1289214.9 1322687 1954731.4 637281.7 2348816.8 1432610.2 1392349.2 1928843.4 1663790.1 1552914.8 1921062 1006208.2 2185931.1 2016082.8 1204032.6 1992703.5 2697641.5 695677 1991661.1 1787625.5 1610973.4 1565248.8 1087782 2622748.4 1824489.4 1115221.1 1448564 1496993.5 1318882.7 786737.1 1232357.2 2279280.6 976048.2 1539874.8 337321.7 2058292.6 1705206.6 1851507.4 1077288.5 1200772 1162797.9 1414922.6 1937206.4 1442762.6 1003077.8 1794512.4 1138822.7 914232.4 1351094.7 1676823.5 2397083.5 1330638.8 1770783.7 1235259.4 1226564.4 2346550 2599975.1 2128571.9 1958494.5 1241738.8 2427181.3 2780070.6 1081263.7 1033848.4 1984861.7 2001043.3 1880285.4 1681448.3 1790219.3 1817687.6 1882659.2 1626991.2 2370365.1 1574146 1603287.8 2014573.4 1137976.6 1491250.5 786077.3 1071321.7 1208169.2 1396332.5 2136728.3 1399667.7 484313.6 1046512.6 1452283.5 1248367 1480374.9 753279.1 1111301.2 1934991.2 1945993.5 1217599.5 2669032.9 1462829.7 1782823.3 1577846.3 1431275.1 1963897 1355500.8 2275823.2 1811575.4 971725.5 2129475.7 2806436.4 1870454.6 1541405.8 1942447.5 2459898.4 1676400.9 2258036.7 1988592.8 1279745.3 2531608.9 2496991.7 1889699.1 2081841.1 1059099.8 1378395.6 1374301.2 2384654 1995456.7 2433966.4 2079144.3 1817424.1 2164011.1 650473.3 2420928.8 2380260.2 1296884.8 1422201.3 2218941.3 2087411.1 1716025.1 956590 658003.7 2359762 2159523 1502707.6 1654991 1471189.5 1212629.5 1464196.6 1041075.9 862856.4 1602621.8 1173030.9 1381196.7 1927971.3 1598357.7 1073845.9 924179.2 845741.8 1388527.7 2477723.8 1605261 1948044.9 1683508.9 1410976.3 1274601.4 1261876.2 1670075.3 632254.5 1899988.9 713621 1859410.2 1862156.2 2146729 2589487.7 1755534.9 351.0993_241.2 C08126;C17404 Penicillin V;Penicillin X M+H;M+H Multiple InChIKey=BPLBGHOLXOTWMN-MBNYWOFBSA-N;NA 351.0993 241.2 3;3 351.0994_30.1 8036427.9 7331519.4 5393186.3 6024835.3 6875146.1 10868119 8394794.7 5671255.6 6602733.6 7018345.2 8315531.4 8678295.1 7837764.7 6365126.6 8620067.9 7651292.2 9688786.8 9389488.6 9301287.8 9288810.6 9133798.7 8008420.2 5142977.3 7060921.1 7240727.8 4307940.3 5984062.1 4128727.6 7177905.7 8858066.9 5319230 5278757.1 6395721.2 4516606.8 8444048 5287903.6 8620620.6 5269615.7 5757432.1 9218163 7196778.4 7455261.8 5297207.1 5613151.5 2848829.8 7748922.2 6490814.8 6933815.8 4420150.6 2851363.8 7579782 6545600.9 11434877.8 5538952.8 6814984.5 5072688 7334871 7000994.8 6010321.8 7159028.8 7131902.8 6465037.4 5323096.9 7848149.3 7393557.4 6846826.9 7718589.6 6150837.6 5527138.6 8222005.1 8032944.3 4483748.9 8949448.4 3077380.5 6824425.4 4627301.2 9635332.1 8317040.8 7113651.9 8162980.6 8820446.3 8159969.4 5721945.5 7546120.3 8143261 7111311.2 6883794.2 4106117.9 7462755.9 4034160.2 8296525.4 4127012.4 5129430.9 9003351.8 6785976.1 4537983.2 6978526.6 5318487.6 3697928.2 10688665.4 8916989.2 1797949.1 9684312.7 6666728 7042337.7 9000251.7 4781494.3 6665608.3 8203471.4 6474631.4 7542719.4 7332927.8 8379259.7 5267211 6269197.5 6792364.3 6290828.8 6529337.1 8709665.2 8425195.5 9143130.8 5375919 10325821.9 8482198.9 7039024.4 8753700.5 6607608.8 4931522.8 3982067.1 8518092.9 6335636.7 6108075.2 6813437.6 8435144.1 7204038.9 4290866.2 6656975.3 3377110.5 7616521.4 6687050.6 6425330.5 6818185.2 7712138.9 6096034.1 7178246.5 4637131.3 9961447.6 5549713.6 10488744.6 11899409.3 6931456.7 6470184.7 6146568.9 6388416.4 5814199.3 5436551 5341542.6 6288031.5 7205406.6 6817540 2794876.4 8283439.3 8042908.1 4334628.9 7171442.2 5820484.1 6865662.3 5154522.8 5666961.5 9163835.6 8794229.8 7388819.2 7052454.4 7658748.5 8809059.6 9264941.9 9205822.9 5140834.7 7332997.6 5918056.8 9351719.9 5945162.6 5614881.8 6076977.8 6749804.3 9915724.3 7977214.3 8486934.9 7082673.2 9273383.1 7169493.7 8791039.5 7871105.8 9115949.8 6530269 4661133.3 6121569.4 3953205.1 2916636.4 9369044.6 9208646 8592048.3 9141774.5 8221752 6144743.2 9065545.7 9048435.4 7780304.5 6113991.2 6936175.1 5003603.2 6990617.1 8054798.3 7714575.3 3150223.9 5680662.4 4020107.1 7220232.7 7976549.2 5936725.9 4217865.2 8866886.8 6561274 9821852.8 6627531.5 5195257.3 5866973.6 6265296.5 3773240.9 8863513.6 3650882.2 4807997.4 8046917.2 4906241.4 3855123 5352592.8 6713207.4 7153629.5 4289317.3 7479904 7492136.7 8298077.2 8146927.8 8015797.9 5079450.6 5793806.2 6861611.4 351.0994_30.1 C08126;C17404 Penicillin V;Penicillin X M+H;M+H Multiple InChIKey=BPLBGHOLXOTWMN-MBNYWOFBSA-N;NA 351.0994 30.1 3;3 351.1362_82.2 1000300.6 2890642.1 354331.8 1592876.2 429623 1467004.3 684349.8 784623.8 1976897.7 3508374.3 1918077.3 848398.6 489795.7 2348844.7 496427.9 588136.8 1274008 1880272.3 0 515624.9 528919.7 720497.5 642468.6 699535.7 1329911.8 4894586.7 1286260.9 0 0 0 804479.7 1278254.1 604205 832342.6 1103898.8 255717.4 420080 4531676.1 732133 474321.1 738725.1 1643613 521471 885978 740910.6 401975.9 621699.7 404743.7 3324658.1 160031.7 5327771.8 0 739178.6 2026231.1 2443361.9 1206025.5 555124.4 2561200.1 1648325.9 1756327.6 0 5800781.6 1762765.6 704789.3 0 727847.1 575433.9 581069 619045 869511.7 592473.2 509091.3 465099.4 1080969.5 2301438.5 349822.5 1839811 2779305 4395132.2 0 665717.4 1983649.2 0 750402.9 3981272.2 2107614.9 523563.8 551544 531687.5 617925.7 591634.5 592255.9 499779.7 2378115.1 599018.9 792158.4 4722625.2 1303913.4 576768 1222374.6 2672547 296584.1 1840691.9 408910.5 1212258.4 859814.1 1073361.1 576730.6 1229535.9 6903432 4273732.6 936536 736112.3 595688.9 1148307.3 755402.3 0 892498.4 708612.9 670649 725746.7 1028218.9 707010.5 514318.7 889904.1 663400.2 0 972475.3 501983.8 1190140 1009757.1 588712.2 988260.2 1104080.8 1043521.2 878958 1312111.3 0 1222849.8 1342839.1 1287337 771869.3 1044835.2 1257574.1 1026658.3 4595385.3 687616.4 575365.1 828156.9 429565.2 742927.6 288172.3 576063.9 726300.2 657157.9 554547.3 1131918 1170224.9 926823 3063974.3 1621582.2 686339.5 799514.6 1465938.8 1157673.3 289364.9 1066437.5 1401246 1446184.8 1504143.2 1634895.8 1815338.6 1039367.1 173534.6 173421.3 844062.7 953721 7660624.1 1046102.5 1830293.3 0 1373347.4 1399429.3 1645623.9 1825679.7 1617083.7 1211920.3 1558169.9 1012330.3 756031.9 1351082.1 1870782 1400557.2 1827453.3 576033.4 1262862 617598.4 546680.3 276792.8 3592973.1 58484.8 123892.6 794642.8 1025167.9 528730.5 1042586.2 6873133.5 922671.5 1486268.9 769254.4 663730.2 1005635.8 2805405.8 657150.7 1085196.1 1099675.8 1028371.6 1184250.7 1244086.5 1344364.1 1753024 988996.6 247893.9 225828.8 1807523.7 984507.7 1677283.8 1294180.7 1945635.2 1231483.1 912231 385702.5 1540687.8 1759323.8 0 1742273.3 1148535.7 1437582.7 929234.4 1240193.9 1349152 790580.2 1842410.5 450124.7 132633.9 836491.1 1108882.5 351.1362_82.2 C19919 Safranin;CI Basic Red 2 M+H Unique NA 351.1362 82.2 3 351.1977_80.8 6766633.4 3568324.1 3953485.3 3432693.9 2019053.2 3332636.4 2147866.4 953985.3 6556518.1 2229493.2 1208830.7 5320909.7 755664 2930783 1942274.2 0 1769278.9 4113706.5 9359376.2 2852066.6 2449070.3 3385850.7 1234685.4 1278130.9 4718438.3 3561277 3299462 5876921 10777770 3369936.1 1461203.7 2715874.8 4456799 1821692.8 5804827 3048833.6 1127812.3 2826205.8 3359883.4 1585835.5 0 2440142.5 2513179.4 1309341.1 1326712.9 3884774.6 806304.2 2202832 3052869.9 2250135.3 3166082.1 5872919.1 7715030 7406898.4 1422592.3 1374422.2 1571243.9 1546105.4 1600098 3795701.3 2977690.1 4673606.1 1961735.2 1080333.8 2636888.2 7257548.6 2251267.6 1725721.3 6503890.6 3202550.2 4135216.9 3428323.4 2148613 3607772.6 5082930.9 5481455.6 2231114.5 2845177.9 7814026.5 8923052.7 3972526.2 5900901.9 3971853.9 248572.4 2714191.5 1317270.4 1931797.9 877770.8 5025338.9 0 1194095.2 1135251.7 2140566.3 499971.7 1141074.5 3242656.6 3978298.5 2130701.8 2131554.3 4137664 3498935.1 2414869.5 3062168.8 3328611.5 8219285.9 3325940.1 3255936.1 2835687.5 3296694.4 6202906.9 2593566.1 2151789.7 1836311.1 2362067 5817484 3262669.8 4415469.7 1225335.7 1729115.2 1838885.4 2064146 2695708.5 1315391.4 6564004 2426487.6 2234009.4 4260504.1 1406630.6 1457430.8 2220741.8 1446313 5779483.3 2309008.8 3401719.4 1863622.6 3458914.3 1426102.4 1034965.4 3972919.3 1424768.2 1563587.1 2586612.1 2474245.6 582134.1 4398900.9 2491642 8849211.8 2313161.3 12312514 3720332.1 15513201.2 1172294.8 1320867.6 2188121.8 2274224.6 1921117.6 2508840.4 1659413 1740313.5 3461167.1 3636513.5 4749188.5 1670561.1 1553042.8 2582028.2 4973073.6 2145118.8 2284536.3 3842229.8 2133889.4 2221363.4 2253489.4 3067729.6 8482318.1 1718703.8 1422096.5 0 3898778.1 3436520.4 2507416.8 5970676.1 2300029.4 1719867.9 2385741.3 0 1972070.5 3774750.4 3448715.9 3640346.5 1390003.7 2217531.7 1801692.6 4192917 2011851.8 4518932.8 2890771.7 4825658.5 3695253.5 3063347.9 3382309.9 2605768.2 2749884.1 3861628.1 865899.2 5291316.2 1818220.9 1475035.5 3444948.4 4371291.4 1141048.6 7131811.7 4321476.1 6977026.6 6569488.8 7690954.6 2650012.5 8993719 1946598.9 3361498.8 6415661.5 2242565.7 3337831.1 4082966 8129262.5 2805675 2810158.9 3397547.4 3225476.8 277584.4 2494729.3 1749933.2 3127463.7 1460255.6 308423.7 0 1720104.1 1049520.4 2001370.6 2047053.6 1359378.1 1960662.7 4204613.8 344632.2 1090156 0 1447075.8 3159008.7 351.1977_80.8 C00327 L-Citrulline;2-Amino-5-ureidovaleric acid;Citrulline 2M+H Unique InChIKey=RHGKLRLOHDJJDR-BYPYZUCNSA-N 351.1977 80.8 1 351.2146_37.2 6001586.2 29710525.9 29056821.1 28037735.1 21125301.2 19658148.4 7239788 7788824.8 14044294.2 9818486.5 117313543.8 7336207.5 6673258.8 5455081.3 7361166.4 6775057.9 5884606.6 25143923.4 29224128.7 7443522.5 6319866.6 11513777.8 5506522.7 36480429.4 4833249.7 29541057.4 27249817.5 20361169.5 8527718.9 106105194.9 8437543.7 6933076.2 48858985 6894582.8 5223384.1 42456086.6 33996530.9 6092905.7 15604308.9 8267518.8 17915008.6 6771134.5 7497117.8 6551234.8 9720375.9 21443062.2 8268955.9 14399280.7 28087096.9 26761892.9 34459327.8 58095959.1 48613127.2 51201476.2 5104769 4770976 1184905.1 6204763.8 9431142.1 16366787.5 10760880 56706069.9 4926844.4 6169747.8 9196276.9 34670438.8 3204122.9 24769590.3 11721805.7 12474103.5 61307175.6 5013098.2 3928993.6 3474917.9 54616899.3 56807865.1 467235.2 3990166.5 3788579.5 8457463.8 20293579.9 5271658.7 3597070.1 5124884.2 5423639.7 2802980 1396119 3638251.6 9060452.3 6214476.5 5104872.1 40872406.3 2970147.4 0 4953959.6 4806204.9 13051428.7 47401862.5 44938794.4 64036342.2 45339380.1 41767199.5 37938401.4 3590446.4 4228445.9 2203537.1 5237912.1 3803344.3 2698649.2 7572369.1 8640712.3 5907684 18201476 3590541.9 69566721.6 0 47712551.6 59377079.8 6201851.5 11458303.5 6260435.3 70698052.8 20571249.4 43936304.7 11447118.1 766931.4 4710440.8 11783689 39009336.6 12455694.8 3050869.7 14943533.8 7647329.9 7782238.3 874466.6 20561133.4 3900076.8 9919476.1 7390329.4 5100644.3 13045948.2 2760331 7105391.6 3511518.4 9547234.9 4826098.5 46311005.1 70179987.7 65066209.6 59874968.5 49398548.1 26467843.4 2796327.4 29505308.6 0 3019311.1 3794403.7 19743656.6 17173630.3 4759307 6882659.6 12848727.5 26590066.6 13209008.7 56859740.7 19335909.9 2975838.4 1909275.9 52971674.8 4535834.6 13027807.4 2330651.1 5126034.1 58176608.2 32885229.6 50114842.2 38094784.2 2218084.7 2317066.1 12476128.4 53232151.6 13601448.1 0 0 8776477.2 4588836.5 836520.8 0 133308 13487534.9 6639005.1 2615431.2 2648979 7413953.8 6310998.7 10773082.2 57052092 54842699 62650390 61712052.8 43066020.1 39911283.6 1728427.2 30277090.8 18095389.9 4033160 17760411.8 17325052 3917405.8 42279163 2971275.3 1786876.3 36922660.7 1454722.9 18108766.3 4955756.9 6857976.9 0 80962.5 13711803.2 11588962.3 14092377.5 44044124.7 38723498.7 31992930.3 3796922.7 74965245.5 22809029.8 3663118.6 6576241.5 0 2429341.8 1715718.5 1604400.2 0 4513545.5 27967042.1 6965617.9 69914497.5 24413056.8 2361676.8 11012755.1 3417047 35190761.6 32506872.7 62255366.7 0 351.2146_37.2 C04707;C04758;C04835;C06439;C13802;C15152;C18171;C18176;C18848;C20214 (5Z13E)-11alpha-Hydroxy-915-dioxoprost-13-enoate;(5Z)-(15S)-11alpha-Hydroxy-915-dioxoprosta-13-enoate;(5Z13E)-9alpha-Hydroxy-1115-dioxoprosta-513-dienoate;15-Dehydro-prostaglandin D2;(5Z13E)-69alpha-Epoxy-11alpha-hydroxy-15-oxoprosta-513-dienoate;Prostaglandin E3;Prostaglandin D3;44-Difluoropregn-5-ene-320-dione;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;M+H Multiple InChIKey=YRTJDWROBKPZNV-KMXMBPPJSA-N;NA;NA;InChIKey=CBOMORHDRONZRN-QLOYDKTKSA-N;InChIKey=ANOICLBSJIMQTA-WXGBOJPQSA-N;NA;NA;NA;NA;NA 351.2146 37.2 3;3;3;3;3;3;3;3;3;3 351.2844_36.3 5624381.4 7875977.7 6687429.6 6226698 6448686.2 21578032.5 11366428 4785612.8 11497238.2 13999240.3 0 6884440.3 6138771.3 8916675.5 7478372.1 10865229.1 6358701.3 5938388 6268445.1 14477310.4 10149778.7 10197246.3 9777002.8 6269661.6 8851348.6 5549485.1 6596411.1 7296800.7 13716072.6 13230587.4 6854427.1 8493887 20376812.6 11009430.5 5449950.2 15768945.8 5432516.4 6401790.2 13100166.1 6466636 8017046.8 7337638.6 12795997.4 11107688 12674783.8 18298807 8498170.4 10500076.6 5375309 7247032.6 6573468.2 9580957.6 6226289.6 6518680.8 10351295.3 11031421.9 7701666.1 7518680.6 8493921.8 12112694 6131365.2 6036091.8 8585374.2 7013125.8 4549251.6 18207840 7157498.2 11825928.1 16588293.5 11928325 5962852.4 4915289.4 6373419.3 18349462.9 3569363.9 3250260.8 5490116.9 8381111.8 9288659.3 10739442.5 4743927.7 10868734.6 5701413.6 9633061.8 8846620.3 9927701.9 7501067.1 11855933.9 10770676.2 11171517.2 13329174.7 9259797 9298319.3 5706049.1 6759084.2 10765548.7 17694717.7 0 17342948.1 7483400.8 0 0 0 2770395.2 12774239.9 10312592.8 4111353.2 12634187.2 8199150.9 6216718.1 11334231.2 13082410.9 12675141 7606513.8 0 7520674.1 20246818 7531782.3 4844152.4 10387454.3 6759725.5 12726388.7 13215013.8 6570445.3 9436147.2 8260077.9 0 7816205.5 7456567 7645622.1 6736953.8 16508010.9 17847821.5 11962507.3 6483857.2 8788980 10166709.2 865896.3 17733087.1 9738006.5 9653011.8 8085598.6 7451778 7427627.7 15845469.6 7659582.6 7536890.1 7771939.4 8762699.5 9514629.6 5752504.9 7313460.1 5607858.4 9651238.7 6109404.8 16698981.3 7634583 12147273.9 8774140.6 7546209.9 8261264 8261288.3 10771648.4 14464805.2 2472478.6 4906450.7 11923926.6 15282871.1 12374481.3 15416592.4 10679086.5 7274548 13888053.1 5645843.2 5186875.3 7265484 16403734.9 5814029.7 10871168.8 6028935.2 7545077.4 6376592.5 9910380 8017688.6 13922486 7553304.1 16875495.4 8533563.9 6015208.4 13693036 7977638.9 8072130.8 11835845.3 12853908.7 13116648.5 6002968 6067289.8 2581879.3 6621642.4 7582423.7 7456572.1 6047864.1 7335545.3 13792531.3 12546365.8 7020387 11619510.8 10664332.1 15065127.5 11191917.6 6540604.6 12721111.1 7932995.7 17296346.1 10895726.1 12866625.2 11877860.9 7728360.9 10882405.9 16431642.5 14784375.9 11551148.9 4498692 6695760 15417784.8 17877721.1 5053410.5 14284779 8766836.6 5524961.7 7536288.8 13317243.3 9112158.2 10927054.7 1575522.6 10731227.8 5603697 4525778.7 0 12012051.4 5937081.6 6816584.2 5111781.7 3931245.7 6423819.2 15656228.9 5355299.4 351.2844_36.3 C02982 L-2-Hydroxyphytanate M+Na Unique NA 351.2844 36.3 4 351.7845_38 3734735.9 0 4836058.5 8177007.3 4835107 9766428.5 1336285.3 0 3531121.7 5222195.5 9164883.7 2036016.7 1990654.3 2501095 2609111.7 3317942.3 2686153.9 8784125 6952888.8 9304338.9 3217099.3 3993180.2 4760379.2 7388725.5 5073535.9 2542214.3 3850561.9 2163379 3799402.4 4389443.9 2627788.9 2160478.3 4464618.7 3380621.4 1583682.6 5110105.5 6438164 1156992 2068231 5976811.7 12336973.4 3785312 4066742.7 6909161.1 4100081.1 1958212.4 3415589.4 3751190.7 13054402.5 17597338.9 0 2372011.8 2307586 6681217.5 1934002.5 2147815.4 2384517.2 4934392.9 1767903.4 4086483.7 1821428.9 1322026.9 1732792.6 3964852.9 2255691 3908711.6 5972812.4 4319469.8 2673016.1 7698390.5 3860580.5 11293128.2 6371558.4 4893285 727882.3 8372635.8 5262797.8 7256315 8803164.5 2466752.1 10215591.1 2153703 12266180.4 11670919.9 7372518.8 1648696.7 1116512 2216583.1 4877439.3 2451243.4 1694124.1 13936428.3 4213309.1 8177795 4488165.6 7380893.4 6313500 4147588.3 6203179.3 0 0 3894629.9 856424 16174489.6 7945163.7 0 11067112.2 1745635.4 4288444.3 2066735.5 2247288.7 11030689 2931817.5 3594619.4 6026714.3 3164335 2473716.3 6567933.6 1409230.9 4876123.6 1815257.2 4183555.8 2983318.4 9539557.7 3634434 10297738.5 316366.1 5582546.2 2998947.4 4552253.3 2778753.4 2528510.3 3259340.7 5056235.2 3101423 7463255.7 2501115.9 276289 5241965.2 3690423.7 3800456.9 4556304.6 7194077.8 3492112.2 3529846.7 3744883.3 3480130.9 8324478.6 10589322.9 6292514.7 9273257.6 2762291.9 5868771.3 4628760.9 4198011.8 3006196.2 2077825.9 2171073.5 1938210.5 3873228.9 7036792.5 4370386.5 3134768.1 4535691.1 2613860.4 4612237.6 3602785 1896780.3 8485127.4 2809292 2485421.8 4536928.1 3612996.1 2834086.8 8766316 8011872.3 5643120.2 3188627.2 1983035.7 3178597.3 12427889 7175591.4 5901623.6 3062345.7 3264599.4 5494197.5 9372224.7 2059021.7 6345401.9 2896442.8 6315681.2 12904274 20193655.7 3222485.9 3274792.4 3142252.1 5316310.5 4900275 0 0 0 2082534.1 2733613 2337432.7 1923825.5 5915291.1 3514071.2 3609616.3 2682258.1 0 4886260.4 4401884.8 11681550.6 2641770.5 11359318.8 3128890.9 6443294 6965093.6 2602603 3759124.8 3325332.9 2577536.8 1815864.4 12177731.3 7289209.9 1672616.2 7793356.1 5315669.9 2081219.2 7957083.6 2668729.7 11814927.8 5129679.1 5547156 9270.4 9939002.2 1660413.3 2257424.8 4978850.7 2958660.4 5191673.5 8926061 2701971.7 12111818.9 756532.8 0 4778417.4 351.7845_38 - - - - - 351.7845 38 4 351.9208_60 0 1768498 1709390.2 1873451.5 0 0 0 1147347.4 0 331843.1 7553076.5 5941239.1 0 0 0 785494.5 1087435.2 0 1534735.8 0 0 2216435.5 0 783988.9 0 2378971.4 2199559.8 943059.6 380561.4 0 1450294.8 0 0 0 0 3552897.5 2435618 0 835458.1 0 0 0 0 0 1369015.6 0 822685.1 0 1934132.8 2207567.1 653269.5 1001685.3 1977953.4 2212770.7 0 1456053.7 1119646.3 0 0 0 0 0 0 1078793.9 79153.1 0 5890830.1 0 0 0 0 0 985002.8 1155970.2 2025141 1776621.6 0 0 0 0 0 0 0 966771.8 2991121.5 0 0 0 0 418309.2 0 27624.2 576764.4 4484172.5 0 536941 6115278.1 2060867.7 2057212.4 1038578.9 1200846.5 3085589 3144761.5 0 0 0 1682755.5 0 197841 0 0 0 0 0 1122922.3 1138460.7 0 1434730.8 2575691.2 1121950.4 609025.5 675918.3 2503249.4 2513045.8 0 1311625 0 0 1751338.4 0 0 1892902.1 0 1358739.7 0 0 0 0 3509117 4860379.8 0 0 1017828.9 2027251.5 658794 0 2918825.1 2504914.7 1660230.4 1413294 1533341.1 1876739.1 967155.5 865201.1 1156240.6 1038577.1 0 1516379.9 1358082.4 0 1198505.5 0 2469564.3 591961.9 0 0 0 2288742.5 2087180.1 5504284.7 0 0 588201.4 2247427.7 2070019 0 0 2081190.4 957114.3 0 1849534.1 0 1586504.2 0 9569740.3 0 0 1302102 0 0 1263026.2 1552233 831368 1201529.7 1132073.1 0 2144993.5 2118557 1401212.6 1121216.5 2046270.5 2210424.1 0 0 0 0 0 6307365.1 0 0 0 354579.7 0 0 0 0 0 0 1384690 7429565.8 0 0 1907369.5 1997926.5 0 0 0 173543 1338824.9 0 1217269.5 949286.8 1588954.2 707342.4 0 2468276.6 0 1317536.8 1371399.2 1513813.9 764033.9 0 0 2011868.8 2029774.1 1854323.5 417212.7 351.9208_60 - - - - - 351.9208 60 4 351.9902_55.2 0 0 2231867.4 7738930 4032505.7 0 2441376.1 2240396.7 0 3057408.7 0 0 0 2111524.4 0 2486094.7 2598966.5 1733688 0 1740015.3 3013085.6 1745085.6 2247120.2 2384646.1 3244593.6 0 0 0 0 2231507.9 3445786.1 2531666.6 2349505 2279260.6 2943490.2 2507582.6 1628205.3 3916142.3 3727521.5 3003032.3 0 709464.4 2673859.4 3256131.1 0 0 1643758 3372319.6 1980192.5 0 0 0 0 0 3146125.9 833760.5 0 0 0 351685.8 3848631.3 3853772.5 693800.8 0 2627737.7 3374558 3843578.6 2446495 1098208.8 3376623 5638020 3639483.1 2945151.2 2920720.5 0 0 2540686.3 0 1722429.6 3391474.7 0 2450099.5 0 2021872.8 0 2804097.1 1993911.1 0 3377808 2827661.9 3328669.9 0 3018329.6 2397355.1 1792890.8 1833859.4 4677415.7 2298637.4 0 0 0 0 0 0 0 3120521.3 3578077.2 0 1683688.7 0 2095226.1 1959978.7 3468409.7 2677099.3 3805910.2 0 3995973.1 2891479.5 1737374.5 0 3076531.1 4029772.5 2442176.2 0 0 863269.8 3017921 930014.2 3450734.3 3825894.1 4502155.8 1147356.4 1814010.2 2460689.3 2827915.7 0 3023620 0 1824180.4 3774647.7 4491268.1 0 2445455.8 2938712.1 3051467 1825798.4 0 0 0 0 0 0 2092673.8 0 2476389.8 3909798.7 2446997.3 3169417.5 3382475.7 3587874.9 3579101.5 2847499.4 5557312 2187146 3321985.2 0 0 1727223 4336078.8 2769191 3472253.6 0 0 5213360.4 1515373.5 2627422.7 1897095.2 1595280.6 0 3799394.8 3749135.3 0 643826.7 2165239.2 2495953.5 2487806.8 0 2636724.7 0 316556 2374145.8 3410774.9 2653812.4 1457545.6 2304798.7 1153495 0 0 0 0 0 0 897050.2 2241996.6 3261098.5 1349583.1 1396327 1614174.5 1798739.3 2381253.8 3604425.2 2380772.7 2558669.3 2757424 3452811.2 3277171.2 2427441.8 0 0 2056190 2050909.3 3144833.3 0 0 3577653.3 3399451.6 0 3588769.7 2590121.1 0 0 2206505.8 0 2164641.3 863762.9 3039352.5 7583178.4 2466106.5 2075265.7 2810579 4113005.1 2863102 1953373.1 0 3879127.2 0 1600629.5 351.9902_55.2 C16193;C16194;C18871 16-Naphthalenedisulfonic acid;26-Naphthalenedisulfonic acid;Glutathioselenol;GSSeH M+ACN+Na;M+ACN+Na;M+H-2H2O Multiple NA;NA;NA 351.9902 55.2 4;4;4 351.9968_66.9 1359070.1 2008793.7 12977704.6 3422596.3 2455308.7 3213798 2539049.3 3241013.3 5866505.6 7342311.7 2097306.6 4472615 2832024 5333960.3 2417606.6 1698039.6 2008203.3 3086634.4 3304826.1 6186415.1 6637961.9 3658265.6 2152390.1 3066501.3 4740776.5 3906627.5 941335.8 3527299.6 4256730.7 3224177.2 2171557.7 4562124.1 6446350.2 6714787.3 6646439.3 1968029.8 1362417.2 4638392.3 4528963.9 2583433.4 5782153.3 4314231.8 2886299.6 3877341.6 5315286.9 4357051.8 2429056 1946919.1 4977514.2 0 0 3309532.9 2929606.5 0 2735905.3 2763619.4 3809255.3 3199345.2 3555586 3038571.4 3724698.6 3682089.3 3632937.5 3524638 8340709.4 3343334 14689200 5890672.1 3199519.8 3204394 3721324.4 2790704.4 5971437.1 3936645.1 0 0 2870541.3 3647120 5314416.7 3659505.9 3079321.1 3496758.5 3038615.9 8704701.3 3866080.8 3569958.1 3406584.9 3355213.3 3115384.7 2739456.1 2315091.6 2772868.8 6791153.3 3051489.1 4146991.7 2367796.5 2439723.3 8437988.7 0 0 10526993.7 0 0 2595358.2 3117541.6 3860843.2 3118347.9 1373029.5 1905813.4 6541926.2 2268957.3 3750551.2 3198885.5 2828966.5 3704269.6 3364253.3 2051783.6 2950629.4 4921045.1 4920879.6 3238463 4708226.7 3297887.8 0 5233085.2 3264899.2 2814223.2 3000979.8 3037044.2 4748174.2 1630814 4549658 2944916.4 3116740.6 5864383.9 2455999.5 8577168.7 1863073.9 3367315.7 6803127.3 2701743.2 3553155.6 7552081.5 2208327.9 4031008.3 6801042 1586990.6 1599306.4 0 0 4701342.6 0 4674521.2 2543926 4848612.3 3315883.6 3902918.1 2999669 1699455.2 2770691.8 4346302.2 1913967.6 3090699.6 2834897.5 5200183.2 4611172.7 3543472.6 3781961.9 3173782.8 3386651.1 2717231.9 2769852.9 2088200.1 7776667.2 15039928.9 2828720 1937669.1 4215408.1 6243209.7 6430858.4 3825013 2864510.3 3510536.3 2374489.4 3708200.5 4242767 3354277.9 2420162.4 5600381.4 4891545.1 2815673.6 6480706.3 2270341.9 3756136.7 2688661.6 2908529 2365156.8 0 4562085.2 0 3498142.8 0 4563750.5 4737960 4074750.3 3626967.8 3586506.3 3759469.1 3959760 8932346.8 3325300.6 2055685.7 4656173.1 4882156.8 6108639.3 1502551 5223168 3834910.4 1909009.4 5273643.9 4510363.2 5617631.6 5208530.9 0 4252509 3625559.8 3155902.3 3442862.3 1787916.5 4544616.9 2872188.3 3399882.6 1744436.4 4374526.4 0 1342802.1 2043805.3 3904372.2 4737331.3 2542519.9 2512407 1974692.9 3853305.9 12897789.2 0 0 557196.7 351.9968_66.9 C12675 Benzylhydrochlorothiazide M+H-2H2O Unique NA 351.9968 66.9 4 352.1198_82.3 1887263.2 532033.8 1159912.2 579372.6 878313.8 1303760.1 1361428.2 786929.6 2055354 639485.1 520127.2 979517.9 912995.7 1711168.6 1287229.1 642067.8 1018969.4 1567768.2 1687235.7 1306782 1304825.6 2230404.7 846166.6 900088.1 1600096.8 649084.8 360666.7 1740949 1616948.1 871741 1206045.9 887501.2 1953171.2 932402.9 1145028.3 1860216.1 595221.3 1424143.1 1051570 1071249.8 899688.6 1208651.9 1186026.4 1043593.3 1413554.8 1430143.7 814804.4 878657.6 0 0 650263.9 1225089.9 554698.9 445216.5 0 1335166.1 2057631.5 820859.5 1003895.5 878091.1 775756.4 1415095.1 1235074.7 904509.6 0 1258448.2 2740624.5 1206593.6 1192817.5 1305031.4 1270382.4 1308546.1 1404886.6 926695 530341.8 995203.6 615336.2 975015.7 1269827.4 1498639.2 1006357.2 1695198.2 965660.4 961101.3 1279318 590100.7 1508482.2 1919090.8 1336040.7 842480.8 1093914.9 933987.9 1781630.5 911742.9 1180501.1 1471628.4 1501137.6 624197.7 521227.4 494914.9 697431 0 0 892498.4 1054179.3 1182171.5 1110346.1 1852137.7 910149.9 959634.2 1098331.2 932002.4 2421216.9 978602.4 770159.3 1144462.2 1169320.2 810555.4 1026334.3 1134771 1193361 883955.3 832964.1 528890.9 1550266.9 1220910.3 1174053.4 1090221.7 733415.4 1068679.5 1160224.1 1578528.3 1195316.9 1687007.7 1354660.4 1356222.5 1025096.9 0 683059.3 940119.1 1604706.4 1242196.6 1327660 1810319.4 1413502.1 1793894.4 852575.1 0 3190920.8 688088.4 1724619 0 735499.5 1084165.4 1047738.5 506510.7 852482.7 757902.9 737828.3 1142216.4 1169906.5 1435505.4 601235.1 1320135.2 1220709.4 2108301.8 944711 1262846.6 1557680.1 922041.6 1940231.3 755000.4 1373215 312329.1 459936.6 766164.6 893551.7 1783884.9 1704371.5 814972.9 2241443.8 1701033.1 753706.6 1104454.1 928835.5 991802.6 1452450.7 1830361.2 1556583.3 977585.7 1162876.5 1066808.6 1469455.4 2066777.3 1372779.4 981345.3 0 909255.8 0 577298.4 0 306542.4 932068.1 939662.8 1082038.5 1027362.8 1561791.9 1267519.5 1302194.4 1173823.6 1769405.1 1504929.1 1401795.3 1399332.9 1258884.7 913612.9 1008083.2 1814731.2 1283675.5 1418527.4 1345273.8 1741839.6 0 1024636.9 2177727.2 597319.7 886773.6 2423475.7 836574.7 1279955.6 957566.4 1952149.4 1374031.4 985012.1 0 1144900.4 931920.5 1769854.8 892125.3 1516667.1 1233724.3 1229747.7 899266.2 459873.4 0 285750.5 700375.8 352.1198_82.3 C14875 S-(2-Hydroxyethyl)glutathione M+H Unique NA 352.1198 82.3 3 352.1665_29.8 42988836.8 8257359 4450548.1 4387566.1 49140860.1 66923589.7 54346334.7 114529131.6 56109636.3 62765739.7 50881178.3 57979599.8 51827890.4 45701169.1 83132004.5 40896484 46634647 81412124.7 67842321.7 108135723.4 129033286.7 60160495.3 50359127.1 45593616 68009879.6 0 4375269.7 16080197.1 65182379.6 55626156.6 62836501.3 120875291.3 57862112.5 101574799.8 36423895.3 39998664.4 51220764.7 68331524.3 52093262.3 83175131.2 35110839.3 53495231.4 91659065.9 72507962.5 53856315 69372890.6 52354486.4 49662882.2 7046479.5 0 9880969.1 0 0 0 82974088.7 94678126.1 62370152.2 76440844.1 67444132.1 57314250.7 83018118.7 81515105.9 69796495.3 64344334.4 89305976.7 71473066.2 55624794.7 48554481.6 71244714.3 59265146.3 76594663.9 34885721.8 40233101.5 59272604.2 0 0 47444408.5 60828646 98682367.7 86594911.9 54958355.3 72720818.9 50047133.8 71705133.3 55680870.3 45470606.2 52188787.6 72292616.6 53217925.3 16567631.7 51863096.7 57979235.9 7867583.8 40051114 103579064.1 94157006.9 65212944.4 0 0 559151.3 5832045.3 1763929.3 2025581.8 22958748.8 118235154 94642693.5 61334609 65208316.5 85095121 100184870.9 61776759 69245139.4 78648477.2 56680727.8 70793613.4 39642811.1 53522640.4 55728319 80047944.4 46875225.6 42145123.7 77717683.1 67582468.6 1057063.4 57621419.9 121575538.9 47227720.7 55018772 53400695.5 65162627 72797330.7 61061766.9 52621181.5 88536242.5 72003207.4 39158293.3 45555658 0 30236768.5 81653706.4 66525745.3 53739144 25665028.9 33635960.5 68508899.2 114252791.4 0 0 4986695.4 9507644.7 3017350.1 3638416.7 38768545.7 30998143.6 33194536.8 32472205.1 44924203.4 29759074 17380397.9 79921806.8 31685162.7 79510989.5 55104068.4 62386039.2 61271469.3 51747827.8 78187248.8 121553387.1 36995749.9 36764070.5 63235375.4 62257627.7 24600973.4 0 4033776.4 38045379.8 92752955.9 88686758.6 83982283.3 66818207.9 70431311.4 41546379.9 109243806.6 60029555.2 43391683.3 81024110.4 91807415.1 42826178.7 77957407.1 54074265.6 67896027.4 57868842.2 86164653.4 67007149.2 94264977.5 51690911.4 0 0 8169405.4 6305948.5 0 756722.8 65596114.4 74451295.8 73807480.8 78487904.1 52839115.9 71847924.8 51424102.7 22324856.5 94780580.5 107322505.2 63728753.2 60980249.9 100980914.6 43631467.6 78215969.5 50805632.3 51810308.9 74042384.3 82198211.1 53151339.8 0 1509629.9 77546969.5 99918302.7 50210948 84318858.6 73642831.9 95515423.6 60601698.2 10519187.5 54217146.4 62044620.8 28310460 41548528.3 47975519.7 102822439.8 43390649.6 66344788.4 60626729.5 68368013.3 65214612.7 1142630.4 2294513.3 4441362.4 65035296.9 352.1665_29.8 C10635 Aniflorine M+H Unique NA 352.1665 29.8 2 352.1698_83.4 0 2945025 3166193.7 2770971.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2570329.2 2338814.2 0 0 0 0 0 0 0 0 0 0 0 0 2565952.1 1020651.1 0 0 0 0 0 0 1428151.4 1798192.9 2225461.9 2769838.7 2710534 3082587.6 3656876.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2520425.5 3196233.8 2026018.1 0 0 0 0 0 2085590.6 0 0 0 0 0 0 517927.2 0 0 0 0 0 0 0 1836927.7 2007006.5 4310639.7 3118407.6 2493319.3 2617534.8 2574364.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2211279.5 2202681.2 0 0 0 0 0 0 0 2864548.2 0 0 2118808.1 2039545.9 2058484.5 0 1646590.2 0 0 0 1042590.7 1787886.5 0 0 4078427.8 4593826.3 5576758.8 2853090 4361386 1131730.5 1660190.8 0 0 1825492.7 2161509.9 1727022.9 1153257.1 0 1586813.3 1592815.6 1377964.9 2209256.7 0 0 0 0 2271780.3 1972264.8 0 3432008.1 1562596.2 4408859.7 1626735.4 2137728.9 0 0 0 0 0 0 0 0 0 2169203.5 0 2427490.9 0 0 0 0 0 0 0 0 3608454.3 3585657.5 5539511.7 4305098.6 3170154 2926297.4 0 0 0 0 0 0 0 1296239.4 0 0 1538753.8 0 0 0 0 0 0 0 1818780.5 2253248 2876551.1 2806426.3 0 0 2453429.3 3904321.7 0 0 0 367126.5 0 0 0 1899131 0 0 0 0 0 1903736.9 0 2006039.3 2112440.4 2939996.2 3257032.6 352.1698_83.4 C11085;C20082;C20418 Fenothiocarb sulfoxide;Pseudaminic acid;57-Bis(acetylamino)-3579-tetradeoxy-L-glycero-alpha-L-manno-2-nonulopyranosonic acid;NN-Diacetyllegionaminate M+2ACN+H;M+NH4;M+NH4 Multiple NA;NA;NA 352.1698 83.4 4;4;4 352.2187_28 0 6187746.2 5883754.3 5689290.7 4785048.2 4482532.5 0 3667189.9 6330475.3 0 25516994.5 4148971.4 5829562.5 0 0 0 0 5606498.6 5928278.4 0 2711141.7 0 0 1982756 0 6823274.7 4517092.8 2747716.4 4017942.7 17146761.1 0 0 2652587.8 0 0 3737554.6 4576879.5 0 3665459.4 0 4578124.6 0 0 0 3024511.2 5003855.6 0 4511231.1 5591129.1 5222740.4 6638296 5959459.3 8354576.7 7501500.7 0 0 0 0 3286751.7 2343904.6 0 313523 4761247.8 0 0 4004596.3 0 5378025.9 0 17352363.6 0 0 0 0 7000751.6 8943466.3 0 0 0 0 3486892 0 0 0 0 0 0 0 0 0 0 1579247.4 0 0 0 0 0 6430694.7 4999545 9582953.3 0 9367467.1 9067412.3 0 0 0 0 0 0 0 6496140.4 0 0 0 531166 0 3317705.8 3636669 0 4066805.2 0 4594938.1 1933885.3 8397175.2 0 0 0 2185563.3 1789465.3 0 0 0 0 0 0 3901483.5 0 0 8252477.7 0 5824291.8 0 0 0 0 0 11649017.6 14813773.4 7829679.7 11187975.4 12650626.5 6407549.8 0 2063710.8 0 0 0 2797806.3 5357800.3 0 0 1401518.4 0 1486787.5 1250996.4 0 0 0 3640973.3 0 4792185.4 0 0 9928902.8 3340455.9 5510632.5 1987756.4 0 0 0 5155014.2 0 0 0 2131573.3 0 0 0 0 0 2191582.4 0 0 0 0 2581873.8 12243473.7 15182028.2 9700237.4 1740168.9 7814211.1 4944706.7 0 6826948.2 0 0 6220164.4 399219.8 0 5721578.1 0 0 8306184.8 0 0 0 0 0 0 342378.7 0 0 14693928.3 10865154.4 0 0 6135795.3 5970772.5 3804497.6 1373611.9 0 0 0 0 0 2492763.6 4719669.3 0 4006500.4 0 0 0 0 5558268.4 10111400.6 2632073.9 0 352.2187_28 C20551 Lolitrem B M+H+NH4 Unique NA 352.2187 28 4 352.2911_37.9 5984174.3 8493782.4 6852263.2 6256062.3 5502104.3 7429007.4 7343642.5 7797557.7 7471690 8526335.2 5418987.1 8170164.5 7490095 8006653.9 8169938 7888430.5 6755339.8 5710930.5 6057300.3 5993721.9 8273366 6486267.8 7718780.9 6853642.7 8230646 7175751.6 7457120.9 6495262.4 8423270.9 0 5769959.2 6945067.8 3995293.3 6871613.7 7948575.5 6340968.1 18494199.9 5309040.5 3980694 3759984.3 7452543.2 6331257 4941032.3 6370422.5 5719937.9 6347784.5 4417274.4 7263815.7 5429367.3 9616278.3 4702900.7 9734179.3 7600477.2 7770208.5 7263967.5 6057665.2 7279287.6 6855052.1 6740981.4 9136476 6157369.8 6563509.9 7748729.8 6953584.9 5971123.9 8001773.2 7571045.4 8631401.6 8242573.8 7776925.2 6303672.3 4873998.5 8536572.5 7414700 5158877 5324932.1 7511364 9114490.5 6232824 13789233.9 7315105.3 15995453.1 4029541.1 5260037.9 6496063.7 5251439.3 7722959.6 7128249.2 7709876.6 6422905.6 5816482.3 6613811 6201245.4 7691897.7 5185257.1 4666874.7 4203269.5 4080598 4346551.2 5527128.7 3808118.8 4156301.3 6347944.4 3935820 4863135.7 4745765.9 6123538.6 7775931 5475343.2 6322875.1 7954574 6670286.4 7548975 7946075.1 5448628.7 9593389.3 6874298.1 5311217.1 6600591.1 6454392.3 5688818 7416588.1 6404309 6384745.9 6110112.8 6040367.5 1704973.2 4899969.3 4509967.6 6779913.9 10050529.3 7253532.1 7070970.8 8096617.8 10062652 7353305.3 7589646.5 490522.7 8116149.6 9114924.9 10241888.6 9079642.8 7795035.5 8439739.8 5546193.8 6306386.3 9352189.6 7786377.8 10571775.9 10334886.7 7887770.4 7572879.3 4501279.6 8100533.8 2335541.2 10306718.9 6711749.6 6354490 8012902 5980808.9 7938560.4 6332459.9 6605865.1 7522221.7 6368585.5 6602372.7 11433396.5 6742226.4 7753858.2 8856448.3 8859587.8 8215350.4 7181793.6 7877519.8 5994357.7 8386044.1 2988508.7 4283592.4 9157576.3 8493867 7651154.4 5194896.8 5060618.2 7477186.2 8255453.8 5752467.5 5918510.5 7231790.6 7489485 7697085.5 7186860.2 7221564.2 7353431.3 5113345.1 5111161.9 8704818.8 4251739.3 1617738.6 7536238.9 7639587.3 8057366.7 7466933.7 9208555.7 7048428.2 6599118.9 8830477 5744682.8 8774190.1 8380097.3 7760486.7 6689096 5915990 7047049.8 8053822.6 5566511.9 8103280.8 7140281 6332866.4 8537025.7 11415432.5 7864207.2 5390910.5 5965062.3 6775936 6212934 4521491.8 5790967.2 5320342.4 6675280.3 6624674.4 7163275.9 6018454.8 5662311.2 6266722.6 2482960.1 7110029.4 6812488.6 2548058.9 6133898 7125020.6 6081290.4 10379023.6 9312336 15987624.9 3844254.5 4966427.7 5939225.8 352.2911_37.9 - - - - - 352.2911 37.9 4 352.3209_25.8 1672910.9 17557995 0 0 21232399.1 4572331.6 0 0 2309047.9 0 0 2587995.6 0 22748785.5 0 0 2454348.4 4179407.4 0 0 2091822.4 885356.6 4780757.8 1824518.9 4979407.3 0 0 0 11083129.4 1198797.9 0 0 0 5165435.6 0 28753383.1 0 18312248.9 2724398.4 0 17732048.8 3177012.4 32146997.3 0 0 2301222.8 5894850.2 15300796.8 0 0 758165.3 0 0 0 2663638.7 1357374 8970617.9 7739968.1 38118905.5 0 3077191.4 0 2368609.3 3163541 0 0 2013644 0 3352275 0 0 2601090.2 3187452.2 0 0 0 3662707.2 0 5130189.2 5780482.3 52360753.7 12942472.3 4664954.9 1561208.8 0 0 0 0 0 0 4730114.1 0 1016611.8 3668575.3 0 0 7257696.2 0 0 0 5908818 0 0 0 3390402.1 0 0 4838150.2 4960782.4 0 9285543.8 9896632.5 0 0 0 0 7805189.8 0 3919186.2 0 3438482.7 5796313.9 0 0 15869064.8 11933979.6 0 3889433.1 0 0 0 0 4600818.7 0 4597050.9 3896430.3 3784446.9 2744827.4 0 0 0 0 0 4326606.9 0 0 63117447.8 60399615.8 0 20202786.6 7309636.4 11162527.6 0 1428040.1 0 0 0 0 0 0 0 0 5382856.5 0 0 0 0 0 49437390 0 4770384.8 0 0 0 23951057.3 0 0 0 0 14345170.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30826849.1 22012158.2 35493139.5 4789651.2 0 0 1434524.7 1658921.6 7479073.6 1186525.3 0 0 1052590 1633642.1 26793453.9 0 0 2602178 0 0 0 0 1407292.4 23656053 1251513.7 1454639.8 55834975.8 54307752.2 0 0 0 0 0 3448717.5 0 1022105.9 8282483.8 3432182.8 0 0 0 0 0 0 1283961 4213858.2 1906609.8 11252342.5 9077528.3 0 2782603.7 352.3209_25.8 C02064;C16526;C16534 Prostanoic acid;Icosenoic acid;Eicosenoic acid;11-Icosenoic acid;11-Eicosenoic acid;(11Z)-Icosenoic acid;(11Z)-Eicosenoic acid;(Z)-Icosa-11-enoic acid;131619-Docosatrienoic acid;(13E16E19E)-Docosa-131619-trienoic acid M+ACN+H;M+ACN+H;M+NH4 Multiple NA;InChIKey=BITHHVVYSMSWAG-KTKRTIGZSA-N;NA 352.3209 25.8 4;4;4 352.3396_21.2 8751711.3 7436261 5171856.7 6375853.9 7787294.5 7286220.7 5133857.8 7480414.7 6706149.4 5392560.2 6610743.3 8354775.7 7588714 4593329.4 5566665.6 6563943 8018273.5 7425056.1 4856896.1 4171771.2 4434630.2 8830077.1 5979149.1 5630983.1 5639958.2 5271533.8 6081291.8 4999970.8 6925931.6 7224638.5 8676338.2 4971927.9 5264963.7 6621532.5 8070960.6 6864348.1 5465145.1 8731433.1 7452734.7 6052634.4 3822794.3 6821284.4 5051050.7 7980830.1 8555402.8 9481423.3 5746210.8 9141706.6 6807238.3 6419128 5998816.5 6217116.1 6139797 4943793.4 6500598.6 9719722.5 6367571.8 5940749.6 6616938.4 5459220.5 5756120.5 4273286.2 7895145.8 7592171.4 7446108.6 6835821.9 6627283.6 8321764 8997094.9 8509267 5684879.4 5738494.9 8364316.9 4695737 4893133.3 5405100 7207051.3 5480720.9 8403649.3 6524824.4 5812365.2 7344574.9 5140608.5 6335388.1 8245697.3 4083218.7 6874134.7 7999899.2 7681255.7 5924565.1 5812157.2 7713710.1 8195229.6 9312101.3 4472039.8 6779068.6 5758835.2 5604725.9 4697933.5 5004741.2 6400204.1 4373846.2 3343904.6 7909622.9 5509117.6 4842464.4 5431127.5 6816097.9 6111454.9 2772428.4 6207735.7 6752646.9 7314155.6 8384652.8 5976287.3 5269019.6 4553681.6 5800649.7 8106066.6 6232562.4 7877068.8 5638384.5 7547060.5 5256326 7721697.8 6329892 8577878.9 7277642.5 6993637.3 7478198.4 8405252.2 6140709.9 9037826 7246796.3 7432938.1 5075477.7 7999342.4 9676374 6495058.3 6391196 8505443.6 8095406.7 8104154.9 8256721.1 7686542.5 6895496.1 5613364.4 5812003.6 8585387.5 5888344.2 5393026.9 3741813.9 5555280.6 7699572.2 7763441.8 6724435.4 7939697.5 8314381.2 8672240.8 6054951.6 3658609.6 7903241.4 6096440.8 8197637.9 6702362 6184590.8 5821278.7 8361522.4 4203372.1 5909805.7 7980091.2 4972273.4 6171197.7 5892559 5196698.1 8667868.8 7442099.7 8768631 6257650.7 8496987.3 8774123.8 6783976.4 8210946.4 8246219.3 7853176.3 6687019.2 8425656.4 5168552 8689487.8 8741817.7 8037619.3 5658525.2 9477136.2 8476275.7 7682907.9 7572508.5 6356228.7 5146062.6 7768051.6 5701443.6 5364029.5 4956492.3 7881908.5 7489275.2 4956133.9 5627870.2 8809258.5 6375159.6 7889100.3 7683892.6 8814236.8 9658216 6310454.3 9104776.3 9719525.3 9581330.7 7619095.9 6829222.3 5314061.6 7131151.5 6225657.2 8244038 4978711.4 5400967.1 5972206 7792897.4 7097810.6 8730220.6 6357281.3 8148434.9 7827876.4 5425605.2 8198297.7 7823513.6 8488635.5 7844638 7178858.6 7299112.9 7960520.7 6314355.2 7917784.6 5966294.8 4356498.8 4656718.6 5002624.6 5963457.7 8460352.6 352.3396_21.2 - - - - - 352.3396 21.2 4 352.3576_24.2 2176775.5 0 0 0 1364909.8 661562.5 0 1101523.6 1559161.1 0 0 196295.8 1238320 3637205.4 0 255711.7 37680.2 3497695 0 10483316.5 32968.9 169939.1 169384.8 1318201.4 0 0 0 237246 435148 237685.4 119325 119184.3 0 0 0 2352089.6 46907.6 321889.5 0 6293195.6 3275665.8 166550.3 2072228.8 73838.7 0 507903.8 88622.6 3409583.7 0 0 0 0 0 0 119763 1218508.7 4072574.8 439567.8 11465700.3 304053.9 1398366.1 101076.8 351117.9 79857.7 0 0 996673.5 0 1710452.4 57603.7 0 0 199525.6 0 0 0 384517.2 0 1771756.7 1309305.1 9454545.2 1352741.3 1395966.9 0 1977363.1 61738.7 855958 0 2387499 827389.6 424090.6 0 1723367.1 1424152.5 0 0 652238.8 0 0 0 322312.5 0 0 2941879.6 664435.1 0 0 1027372.2 0 2517564.7 354651.6 427134.3 0 0 0 0 606473.6 0 0 421323.7 0 0 0 0 326214.1 0 0 397938.1 0 0 428946.7 408375 0 453328.3 676169.2 378561.2 489610.9 0 0 2135287.1 1119539.2 375737.4 0 0 368809.5 2936051.4 19095242 8474791.5 0 6598584.3 0 0 777179.3 2222885.3 0 770348.4 266287.5 463499.1 0 241327.5 338425 0 0 415770.7 0 0 366114.6 0 0 1210454.9 0 0 0 0 0 223883.4 0 0 0 6178337.6 0 0 0 0 0 405868.2 0 0 293266.3 415074.3 0 0 0 0 216511.9 389937.5 0 0 0 0 0 0 607819.5 0 1951793.8 788465.2 649450.1 1906747.3 236279.9 15990.1 2592086.4 0 0 265990.4 0 0 0 13518.1 91944 0 1054448 551344.5 18933861.4 0 0 0 881870.2 0 0 1627021 0 1567458.2 1675238.7 0 0 0 0 0 5857.9 348380.8 0 1450289.2 1389029.2 8351381.2 0 0 0 352.3576_24.2 - - - - - 352.3576 24.2 4 352.7923_38.1 9398155.7 3040108.7 0 1966070.6 0 11455332.2 9205803.9 12573538.3 6818802.5 11821470.4 13975376.9 2762445.3 5572674.3 11678193 1677335 2994181.2 1616406.9 0 11119552.4 13877007.7 2819070.9 2375288.6 2566203.1 4848472.9 7440673.4 2678816.2 4537064.6 11021346.6 20511760.5 19414082.4 14562412.2 2171039.2 4427222.4 0 4749876 8007822.1 0 0 9073068.2 17310184.2 7767520.2 4192627.2 7129543.8 7518562.4 14489423.3 11345702.1 0 425919.4 0 0 0 3910480.9 4857315.8 2904168.1 17340300.2 1754692.8 15228656.6 13217626.4 2175698.8 2905790.6 9183177.8 9652385.9 8886097 8590377.8 6577520.6 2628335 17158424 3281029.7 2749597.5 10852303.3 15610949.2 10254686 2626976.9 2115682.7 0 0 5766344.8 2434140.4 10158871.6 5704559.9 20064838.6 2431706 0 13921706.8 13781088 8245687.7 15196327.9 7294605.8 4520746.2 14939372.9 10052455.6 2829416.4 5533012.8 10886259 9072597.2 0 0 786012.7 2805832 0 866253.2 0 0 0 0 0 9125594.3 6421659.9 820618.3 0 5553124.2 2718616.4 12283750.7 3045958.7 0 8676049.1 0 8489682.8 9334028.7 12581179.4 15283343.8 11061056.3 4756011.1 2179803.1 0 13214952.6 0 10200598.3 10532758.3 10022376.5 2961985.7 13724802.3 2042201.5 12781672 3448223.8 8285063.6 9305634.9 0 2748753.6 5156673.7 10257384.5 11139636 21597619.7 7266335.2 6188932.9 1897511.2 6552003.2 2236862 19904351.7 4525721.4 4432691.5 5478042.3 17421654 6588727.1 1579058.4 3394809.8 2597065.8 2161090.2 3789762.8 6512113.5 9856459.6 2838408.3 2453627.1 14251827.5 8125632.7 7818700.9 12950973.6 3390494 10117581.1 3288197.1 3089631.5 12118941.8 17981847.3 4583403.9 4380384.1 3523620.7 7175332.3 13005026.4 11270164.1 14928967.4 12300292.5 4853326.2 11714904.3 22451189.5 15618058.3 4950225.4 0 8851999 2522556.3 6254217.9 6227144.1 2370155.6 0 7909044.5 8366680.2 2880939.8 0 6687306.5 0 4384237.7 0 3901667.6 4277281.5 8109279.6 12476382.3 13960335.3 8086697.7 15047867.4 5940238.1 4227216.3 13567832.1 9700160.1 3710003.2 4126816.9 5027152.5 4180250.5 4455105.4 3667793.4 4123244.7 3249708.1 4476687.8 0 4648631.9 0 0 11362776.3 31365297.4 9444984.3 10227198.4 4237922.2 8034326.5 0 8222911.1 4986796.1 1735937.3 8812134.2 10519361.9 0 15703615.4 0 11700690 10124271.7 3160118.7 4055484.1 5565321.6 0 0 352.7923_38.1 - - - - - 352.7923 38.1 4 352.8077_56.7 0 3279318.4 7472294 2599986.5 0 0 0 0 0 0 0 0 0 0 0 0 1927109.6 0 0 0 0 0 0 0 0 2656477.2 2172287.7 2090662.2 0 0 886011.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2460340.6 2672433.4 2119909 2738278.1 5695238.3 3599889.5 0 0 0 0 0 0 0 788104 0 0 0 0 0 0 0 0 0 0 0 0 0 2260994.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2063040.9 0 0 0 0 1537584.2 585936.9 2785108.6 3038072.3 1316761.2 1076783.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3720891.9 0 5031418.1 0 4605327.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1984205.8 0 2679476.8 4178081.8 3133021.4 2592865 1736532.9 0 0 0 0 0 1002287.8 0 6202326.4 1188541 0 0 0 3132746 0 0 0 0 0 0 0 1901789.3 2578226.6 0 0 0 0 0 0 3657713.1 858111.5 0 0 1143094.9 0 1785866.1 0 0 0 0 0 2239778.5 0 0 3295495.4 5760102.7 3001777.5 2166923.9 2735863.7 3186627.4 0 0 0 0 0 0 0 0 1246759.1 0 1178541.4 0 6569488.4 0 0 0 0 0 0 0 1211627.5 2276215.4 0 5922649.4 0 0 0 0 0 1947401.9 3752465.1 0 0 0 0 0 0 0 0 3147456.7 0 3410025.5 2131792.7 2724109.3 0 352.8077_56.7 C18100;C18101;C18102 123478-Hexachlorodibenzodioxin;123478-Hexachlorodibenzo-p-dioxin;123478-HxCDD;PCDD 66;123678-Hexachlorodibenzodioxin;123678-Hexachlorodibenzo-p-dioxin;123678-HxCDD;PCDD 67;123789-Hexachlorodibenzodioxin;123789-Hexachlorodibenzo-p-dioxin;123789-HxCDD;PCDD 70 M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple NA;NA;NA 352.8077 56.7 4;4;4 352.8976_63.3 49620549.8 26484044 49678112.4 63315062.9 69078386.7 62034007.8 72189907.8 60287075.4 64942374.4 75567276.7 78080096.1 76193876.1 78946196.9 81140323 74406382.7 69587802 67365132.1 75153645.1 83057543.7 67808372.2 72236767.7 47375266.3 71784924.1 79889428.3 74218502.4 64893461.3 33314819.7 61414808.1 73557369.3 75139018.7 72197909 63610571.9 73848721.9 81712497.1 75248770.8 76532228.9 75643521.7 81899128.8 75342967.2 66890609.8 84155082.6 67335852.4 77591467.3 69959823.8 66404140.8 63155222.7 50348711.6 71180808.3 38528420.3 38912453.2 30343802 47694888.8 55952878.2 34069777.5 67340925.2 79310446.1 54866764.9 72370614 84959501.1 70815533.9 75439801.6 77580667.5 76022735.6 74285701.8 76904176.3 78964931.9 69253895.9 67358590.5 82760923.6 77240564.3 73704052 69329676.7 73084100.7 77120183.7 35896537.8 37139666.3 75261149.6 80559053.2 64446123.2 74487597.9 76416287.5 69177276.4 84378621.9 70347537.2 74728821.4 42156345.8 78289770.7 77773731 77424026 54770552.5 73790144.5 59015854 52606884.3 72976475.6 66200461 60811510.5 61964806.7 32418004.8 53251468.5 47763619.9 27318673.3 46284422.3 46573732.8 75939296.5 77412271.3 76422578.9 76385677.6 60871887.9 77820324.5 76879151.3 85761657.4 69913666.9 58440268.9 74448821.4 59324159.1 59824451.7 78110399.2 64701747.7 77910366.6 72705044.4 64755420 76075871.7 77375061.3 46513086.5 59601520.5 72749057.6 58028472.3 72583596 74537002.8 71307435.3 56730071.5 77432092 72361659.4 74892700.9 69365265 74999240.1 65890963 26119725.4 77260570 75535928.2 64325990.8 70541688 66356001 60013331.7 76214876.1 78168566.4 62598667.1 31941556.5 37729015.5 44552240.4 74087265.6 36761486.9 65587573.5 80948225.8 63030384.8 66004179.9 79651052.6 77381036.6 62625744.7 71454357.7 74350881.4 70945911 83305434.1 79811252.9 82951592.2 89485479.1 75350159.7 57042031.2 60105197.9 65780311.3 64590366.6 83409035.2 61194127.9 54963757.7 34103912.7 77331122.6 74106153.6 52036616.8 76035733.6 74737988.3 66930935.2 60323714 61867220.5 61036971.2 33781756.1 78837172.8 50511869.3 63203816.4 77560525.3 80995269.9 70120072.9 48181764.6 43861709 51365426.2 80564181.8 73911173.7 59856940.3 46612315.7 37279674.5 35880461.4 56363082.9 51672697.8 65374524.7 81371472 80892860.2 64538711.9 86574345.5 69491724.6 68977057.8 76936770.2 82598934.7 74339488.9 61754039.3 77277826.7 70799041.1 72289723.5 75654947.6 73507779.5 68568098.7 77939381.5 70158379.6 62903079 31565917.5 49731371.7 68018082.5 58891164.8 90828165.8 75280078.7 63125341.2 66118120.5 73545302.9 51073088.6 75397234.7 58581345.1 39015662.1 68530078.2 62007031.2 45628783 77302648.8 77481885 73205070.3 74666870.4 69339864.8 51333684.6 51831947.7 26881278.5 70197391 352.8976_63.3 - - - - - 352.8976 63.3 4 352.915_59.5 2172424.8 21225871.2 28102468 27352883.8 3751355.8 0 7437212.1 0 5291396.1 3188960 3382441.5 7270096.8 2374892.7 2959201 5057317.3 5489842.7 3182690.1 5637724.1 2892588.6 5309566.3 3179842 4850267.6 5706526.9 2725337.8 2534878.3 32915257.8 32717005.4 12732381.4 2843715.5 0 3605858.8 4239701.1 3952799.2 0 2959152.5 3458221.2 0 4638235.1 5102393.3 2898118.9 700013.5 2607473.8 4603776.3 2653117.4 2673155.2 3385873.5 2303495.5 2309336.3 31538745.3 31120354.2 11690610.9 17496654.6 30950045.9 32438390.2 3235493.6 2337771.7 3704682.7 3890211.2 1965626.9 3689465.4 3842449.4 2168291.8 5644316 3551019 2826979.1 2294181.2 2670725.2 4648953.8 2801497.7 3462793.6 2368131.6 5363989.6 3265185.2 2664170.9 30123449 30560135.2 2608882.8 4550505.5 3237644.8 2968883.4 3351406.9 3090175.2 2621724.1 4895845.1 2883274 4348752 3808781.3 2870558.1 4135024.5 6777020.3 3229650.1 3290773.6 12948312.6 2215888.9 3451675.7 4524154.2 4920254.6 31723455.2 30765958.5 17468961 18643053.1 34596048.2 31992431.9 4241271.4 2742630.3 3780312.7 3278477.8 4295548.5 0 0 3743638.2 3522854.8 3753388.8 7105859.1 2753670.2 3471299.9 2723978.8 3694993.5 5420474.5 3427875 3443871.5 3909798.8 3619752.7 31780669.2 2965249 2829492.8 3567237.4 4456780.1 3909514.5 4325405.8 4697522 5123590.7 4077024.2 4248216.2 3104378.6 3522258.9 6671130 0 3721579.6 4116384.4 4978455.8 3078726.6 5903372 4043466.1 4298228.4 2997298.7 32980522.7 32414184 17038183.2 14659345.2 26056642.6 27320823 8898999.7 4468081.1 2245446 5963451.1 2818988.8 6505386.8 6764739.4 2162658.2 4178058.5 6027291.1 2665940.4 2697505.7 2123387.1 3587582.2 3363985.8 6726109.8 8843809.2 2079268 3836531.8 3292440.3 3537106.9 31550679 32064286.9 3510068.6 2221582.3 3723431 4429136.4 3523501.4 3284339.8 4602271 3980065.9 3101474.4 5301323.7 4520024.3 4808209.4 5356287.2 4271755.1 2460312.3 4414372 4648965.5 3510901.9 4834587.5 3673279.4 4271682.5 38955275.5 35021240.4 17037050.2 15322728.6 31393950.3 29642388.9 3429732 2286414.7 4821669 2743663.8 2740972.5 6047696.6 4719939.7 2317954.2 4060219.2 3001270.8 8977073.8 3916863.3 3916095.7 2314290 3988119.2 2517147.8 3519701.9 4135845.4 2963172.3 2758796.8 30442464.9 31113120.6 3203408.5 3763287.4 4622227.6 3898156.3 3571480.6 2814834.2 3272177.6 12559389 5629677.8 3794057.5 3738868.9 3104126.5 4091569 5999670.8 3741496.9 3438238.6 4440262.5 2595640.3 3656335 34142138.9 31334837.3 16303532.2 2470475.7 352.915_59.5 C13964 Fosfomycin calcium;Calcium phosphomycin 2M+H Unique NA 352.915 59.5 4 352.9896_67.1 2283488.3 4933026.6 4282104 4254442 3838994.2 1698351.1 6715832.7 2855096.1 2686364.9 2317755.6 0 4779273.7 1670106.5 1810709 5116093.3 4158892.2 1823401.7 4080846.4 2021783.5 4314052.3 2713736.6 4187356.5 4399617.1 1599943.8 2233122.6 14191048.4 3634913.5 5997976.7 3218750.5 2235008.3 2013432 4381105.8 2211038.6 2541575.6 2197142.1 2044560.7 1840312.5 3807048.2 2390511.8 1881601.4 2803001.1 2971473.2 4359699 2270505.2 2705177.1 1841909.7 3025918.7 3785514.4 22743483.7 6267691 0 6749312.3 7906118.4 8229059.8 1983170.8 1774736.7 2893432.7 2858788 1533308.4 1703747.2 2045128.4 3164009.2 4616518 1973302.5 1931571.3 2262192.2 2495956 2185063 2441923.3 2838446 1817029.7 2319454.2 1905805.2 3119991.5 7513849.9 7665794.1 2647607.3 2004212.8 2735893.2 2403183 2915457.3 2195384.3 3172712.5 3045639.8 2042838.4 3603126.6 3325295 2722215.5 2245715.5 3026957.3 2375736 2725547.5 8232855.3 2107228.7 2896924.9 2879175.9 5534930.8 23299538.2 5548012.2 0 10068627.4 3428864.1 7076736.5 3094233.5 4162547.2 2500740.6 1511725.3 7112768.6 2676911.3 1700231.7 2203503.7 1546158.6 2471142.5 2313541.8 1484050.1 6735279.6 4482313.5 479656.3 2197087.3 1335517.6 1481162.7 1055870.2 1503586.5 5964879 2242546.8 2319317.1 2711384.6 1688710.4 968197 1576159.3 1876789.4 4901930.6 4875854.7 5494440.6 1752784.2 1653833.6 5742327.3 10919946.1 1360089.2 3516828.5 4850270.9 3014465.3 1604497.5 1166947.7 2393578.7 2814655.3 10070608.3 10321225.7 14130424.5 6407636.1 5698395 12872415.3 5512025.7 1680942.6 1747416.1 1452782.5 2534509.9 4788787 6271716.1 4607275.5 3168246.1 5342243.4 994196.2 3728985.2 1584316.8 1876672.4 3168858.5 7805264.9 5965593.6 1367845.8 1544074.8 3540206 1658360.6 3317421.3 3082361.2 1646192.4 4253920 2337145.4 3138041.5 3562073.4 4714628 4355601.5 1207227 3543534.3 3725487.7 2668966.5 2342304 4962209.7 2113343.3 5086123.8 2302017.3 1240957.4 3220169.4 3415000.6 2275989.7 2128322.7 22817457.4 4921138.5 5700138.3 6000073.2 8058659.6 8776416.6 3376131 0 1792998.4 961335.5 1052963.4 5584466.6 1362554.8 3153057.3 6198370.6 1975212.2 11176850.4 1037251.5 2803546.2 2316255.4 3047393.7 1170441.4 10105254.3 1653555.6 4426055.5 5719887.4 9255934.6 4644522.7 24368.4 2457446.7 2634378.1 149414 69845.4 2190897.1 2701368.2 11975150 6872165.8 1097962.8 1395847.3 4704981 940613.3 552773.5 1091588.6 4559948 1734477.6 767088 3566151.4 6962175.9 7843364.3 8801392.9 4561780 352.9896_67.1 - - - - - 352.9896 67.1 4 353.0461_70.9 531322.2 673112.4 915835.8 738107.3 0 928743.7 307090.2 0 567140.3 549548.1 0 0 467703.9 456165.2 0 417802.8 516502.3 0 567963.8 0 426758.3 1340456.8 989435.1 404862.7 895632.6 769483.9 377769.4 0 940142.7 0 827273.7 0 880388 0 922851.4 5036758 495820.7 866282.7 1157376.6 1377220.5 0 448288.1 0 430905.3 241362.5 742988.7 408313.5 753042.4 1022076.1 661885.6 2898995.8 554604.3 1054508.4 1768277.2 935228.4 0 1438254.2 1943271.9 0 471887.1 1205091.3 33171.3 0 0 1091811.2 1265751.5 480699.6 434381.2 994210.5 44526.6 3093339.6 49688.6 572865.2 766841.1 182444.9 499337.9 0 466032.4 0 1362163.4 2562893 1654714 1405173.3 404587.5 305551.1 602470.4 102651.9 0 1063292.3 0 407597.2 0 64820.7 391120 349358.8 434870.4 0 0 300955.9 3170596.5 1901954.7 708404.6 368278.6 539574.9 775793.3 1021028.6 0 0 980229.6 1033275.2 665665.4 456233.7 745541.3 459823.7 0 564018.5 4299189.5 0 445259.7 507640.7 370927.9 0 720254.3 383313.7 439142.6 0 0 685761.7 0 679640.3 417889.1 0 941361.6 678714.4 834717.3 0 569559.5 0 613013.2 270553.6 310623 673277.4 444879.7 503735.5 496336.5 0 670252.9 3882911.9 1252697.6 1407676 1186724.6 214875.2 1189869.6 0 501985.8 357205.1 2312656 400765.5 112581.8 494184.7 1236408.6 0 0 313545.6 326800.6 969206.6 0 0 0 175829.2 365906.7 626457.6 645290 893199.5 487499.2 542204.4 1668444.3 1106923.7 743687.6 487547.8 568127.8 312317.1 186789.1 854855 0 1121966.3 244037.7 1038721.3 604789.3 346337.2 275234.2 776469.4 490617.3 1247726.1 2010139.3 128391 0 3699586 3196864.6 2077827.1 4278822 292086.4 0 0 368460.6 828648.3 261467.5 888091.8 552490.4 0 0 0 1078984.5 744709 0 0 333574 431393.2 498738.3 492893.1 470535.3 419254.8 2643476 0 2044165.9 615026.2 0 724386.3 702849.8 2179417.4 621357.1 0 339196.1 1201929.7 0 80126.4 618486.8 0 1251487.5 701853.3 541743 368768.3 724332.9 714434.6 0 1597682 285504 353.0461_70.9 C07342;C17243;C20245 Quinethazone;4-Methylthiobutylthiohydroximate;UDP-N-acetyl-alpha-D-glucosamine 3-phosphate M+ACN+Na;2M+Na;M+H+NH4 Multiple InChIKey=AGMMTXLNIQSRCG-UHFFFAOYSA-N;NA;NA 353.0461 70.9 4;4;4 353.0745_76.6 618832.3 0 563303 0 0 0 0 0 0 0 0 519548.6 428270.2 310220.1 1321471.8 798360.6 636165.3 0 0 0 0 0 0 1059979.8 422087.1 0 1270219.2 0 0 0 0 0 590258.7 0 389008.1 1398006.2 0 977874.3 543501.5 0 520988.8 0 0 0 3080319.7 272484.4 1988079.8 783412.2 0 94941 0 0 0 0 0 0 430923.7 0 0 1850528.6 0 0 0 0 0 462288.1 800502.5 522252.3 0 0 546258.1 478916 616237.5 0 0 0 0 605745.2 0 2466637.8 0 0 491636.8 3356947.1 550157.7 747018.1 651730.9 0 518451.7 693734.9 438181.1 865427.8 409458.7 434947.6 660776.3 571966.1 646167.8 1597851.4 0 0 836024.8 0 251046.2 276984.1 249758.4 0 0 0 0 0 173655.1 0 226078.5 1422986.5 289808.9 1181576.3 499227 0 442854.4 613380.9 1291114.5 0 509647.9 0 746263.2 0 0 630690.2 2271473.2 0 1610727.9 0 1310471 0 0 0 857447.7 0 317976 0 1628688.8 696854.1 334694.7 961398.8 1774978.4 0 0 0 0 0 0 265577.2 1084229.3 638960.5 572421.1 873259.2 1184454.1 425447.5 743100.9 0 940560 0 676702.7 2109345.9 550967.2 273164.8 863391.1 0 505009 665821.6 874071.5 1086118.7 665276.7 0 175549.3 1032453.6 1643717.4 0 264948.2 1518811.3 1370796.7 635543.6 0 0 505693.1 476087.2 0 1465604.1 139829.1 968960.6 1776711.7 574505.8 1119997.2 609600.4 0 0 0 515301.1 0 0 361181.8 339604.8 0 0 671888.8 0 219774.5 0 425153.1 697134.1 0 0 0 0 0 0 0 1251513.1 3267925.9 468142.7 774536.7 294267.6 989493.7 191154.1 0 2278891.1 571002.9 0 0 0 0 665214.9 789345.2 543606.1 0 748027 611658 0 818887.2 791425.9 1002261.1 1141190.7 655056.2 0 0 0 0 353.0745_76.6 C04733;C06118 4-(4-Deoxy-beta-D-gluc-4-enuronosyl)-D-galacturonate;4-(4-Deoxy-alpha-D-gluc-4-enuronosyl)-D-galacturonate;4-(4-Deoxy-alpha-D-galact-4-enuronosyl)-D-galacturonate;Unsaturated digalacturonate M+H;M+H Multiple NA;NA 353.0745 76.6 3;3 353.0834_77.2 340583.7 2913917.2 2550602 2132082.8 0 938376.2 0 0 0 0 0 534582.7 417520.2 476819.6 0 747318.2 561324 0 0 0 759548.7 0 668673 716461.2 638825.2 2485687 2071888.6 1993745.7 0 0 0 1154994.9 869046.6 0 1041362 482954.8 609596 1326801.1 895959 0 2487194 0 788266.2 0 817096.6 1136157.7 512678.4 1942836.9 1908350.7 1901797.9 0 2310823.9 1317552.2 1486035.5 1423143 0 490557.5 740181.1 0 577402 1787543.2 0 0 0 3640793.9 663743.1 963647.7 624939.1 0 343971 0 965528.4 768358.6 1106489.1 1400228.4 1608689 0 2112458.4 0 0 0 0 664975.5 1901439.7 1401788.8 436707.7 308391.8 0 514202.1 782899.3 416717.8 0 1323349.7 381944.4 0 0 917282.4 2430698.5 1970324.7 0 2491054.6 1546018.8 1468330.5 670998.1 0 0 0 0 0 0 953795.2 0 405737.5 286054.4 1370339.6 1855049.5 706135.2 0 216291.9 541102.2 0 0 343407.3 2055507.6 2736248 0 1228928.5 1497437.6 1403073.3 0 0 0 666468.5 0 0 0 791642.2 0 743293.5 0 0 551476.4 737236.6 770782.5 1157284.3 0 1989337 2171833.5 2845288.6 2474169.7 2362208.6 971477.1 980143.2 890332.7 945107.9 634441.3 471554 534596.9 804930 0 1879344.7 0 516932.2 757538.2 700618.9 2431346 653046.5 0 877784.5 446512 1233221.4 637047.1 593566.9 2198794 1310538 339321.3 0 0 550468 3144052.6 1883523 548444.1 0 1600982.2 657824.3 779662.9 0 794970.4 1206054.4 605893.2 1167001.6 1316232.8 1248573.6 734768.5 0 629163.6 2829537.3 2654752.4 2362566.7 0 1941971 1822127.7 0 0 0 0 894222.3 0 551449.1 1106127.8 0 0 1170558.7 206591.2 0 0 0 0 552226.9 163407.3 184576.1 709371.1 1836114.5 1711548.8 0 0 615849.8 0 0 0 0 1306506 681613.8 1069316.3 0 804320.5 673948.5 0 1082062.2 1261909.5 0 1796188.5 437441.9 3229678.8 2034712.7 1723552.5 0 353.0834_77.2 C11584;C19562 4-Methylumbelliferone glucuronide;4-Methylumbelliferyl glucuronide;7-Hydroxymethyl-12-methylbenzaanthracene sulfate M+H;M+H Multiple NA;NA 353.0834 77.2 3;3 353.0972_77.1 0 0 1381008.5 0 1166203.1 0 0 0 0 0 0 0 0 16762.6 0 506089.4 0 3442999.9 0 2938255.1 2141129 0 1640601.4 543033.8 0 0 0 2385662.7 0 0 0 0 1096687.7 0 989985.6 702918.6 0 1186028.4 0 2616322.7 0 3109935.6 0 0 0 0 0 0 2780085.2 0 0 0 0 0 0 2153651.6 0 0 2551471.8 1687536 0 1270091.2 2960305.5 3445850.7 0 0 0 0 0 0 931364.6 0 0 0 0 0 1937997.7 0 0 2544716.1 0 0 0 0 0 0 1463528 0 0 0 0 0 1039890 0 0 0 0 2027465.2 0 0 0 0 2606038.3 0 2145492.8 2916186.6 0 0 0 0 0 1533900.5 534857 263635.5 0 0 0 0 0 322407.1 0 2526587.1 339292.6 0 0 0 0 0 1700224.1 0 0 1971912 231201.1 0 0 0 0 436742.3 194298.8 2376300.6 0 0 195967.3 972190.3 0 0 3961338.4 0 0 0 0 1904845.2 0 833004 0 0 0 507639.8 1071576.1 0 2027838.9 0 0 346203.4 0 464844.5 0 0 360439.5 746463.2 597265.3 0 0 4093172.7 0 0 0 3176784.9 0 0 0 0 0 0 351552.3 0 0 1472486.2 0 0 0 0 0 349678.4 0 0 0 0 0 0 1789120.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2839132.1 0 1349731.2 0 0 0 0 16595 166090.3 0 1341054.2 0 0 0 0 0 0 0 0 0 0 0 0 353.0972_77.1 C00882;C04462;C05537;C05925;C08781;C14894;C14997;C15019;C17413;C19452;C20566 Dephospho-CoA;Dephosphocoenzyme A;3-Dephospho-CoA;N-Succinyl-2-L-amino-6-oxoheptanedioate;N-Succinyl-L-2-amino-6-oxoheptanedioate;N-Succinyl-L-2-amino-6-oxopimelate;N-Succinyl-2-amino-6-oxo-L-pimelic acid;N-Succinyl-epsilon-keto-L-aminopimelic acid;(S)-2-(Succinylamino)-6-oxoheptanedioate;N-Succinyl-2-amino-6-oxopimelate;Dihydroneopterin phosphate;2-Amino-4-hydroxy-6-(erythro-123-trihydroxypropyl)dihydropteridine phosphate;78-Dihydroneopterin 3-phosphate;Samaderin A;36-Dihydroxy-244-trimethoxy-chalcone;1-(36-Dihydroxy-24-dimethoxyphenyl)-3-(4-methoxyphenyl)-2-propen-1-one;23-Dihydro-6-hydroxy-2-(4-methoxyphenyl)-57-dimethoxy-4H-1-benzopyran-4-one;6-Hydroxy-457-trimethoxyflavanone;23-Dihydro-2-(4-hydroxyphenyl)-567-trimethoxy-4H-1-benzopyran-4-one;4-Hydroxy-567-trimethoxyflavanone;Acetylshikonin;N-Methyl-N4-dinitrosoaniline;N4-Dinitrosomethylaniline;78-Dihydroneopterin 2-phosphate M+H+NH4;M+ACN+Na;M+ACN+Na;M+NH4;M+Na;M+Na;M+Na;M+Na;M+Na;2M+Na;M+NH4 Multiple InChIKey=KDTSHFARGAKYJN-DRCCLKDXSA-N;InChIKey=SDVXSCSNVVZWDD-LURJTMIESA-N;NA;InChIKey=PLSQMGZYOGSOCE-XINAWCOVSA-N;NA;NA;NA;NA;NA;NA;NA 353.0972 77.1 4;4;4;4;4;4;4;4;4;4;4 353.154_74.6 2077097.8 1885021.3 2095362.3 1779281.5 1573192.5 2215788.2 3358312 2550206.8 3180272.3 1909511.6 3836007.2 3267298.9 1453431.6 2963066.9 1634222.1 697187.4 6030626.3 1737932.3 2140877.1 1546861 1722981.7 5850693.6 2012481.1 1894196.6 2285126.2 2098474.2 1862271.7 2865874.3 8550589.2 2785080.4 6970571.4 2664336.1 2278310.5 1635554 2897689.9 1551665.6 1833863.8 1791651.3 2615187.2 1096264.7 3014501.2 2157391.2 1827789.9 1478745.9 1143741.4 1956382.5 3206440.3 2387245.8 1436430.4 1395203.8 2251100.5 2981711.7 1421807.8 844791.7 1580901.9 6483906.1 1696212.4 7032078.3 2359497.4 4674902 5115748.9 3564044.9 2388628.5 865622.8 2648818.5 4511902.2 3170965.2 1852879.8 2989169.3 3749793.6 1554564.7 2241578.4 1199386.1 2215452.7 1358488.2 2099449.5 2687070.9 3381648.5 4374259.1 2561537 3157580.4 4790799.3 2805498.2 845563.8 1444526 2335599.1 3333186.5 3651053.2 3460603.4 390271.1 1244859 1196362 1556211.9 2054699.8 1200801.4 1589429.4 2982202.2 1345884.9 1147954.4 1976074.4 3586440.6 1970838.1 2112269.5 3238939.4 4955582.8 1798436.3 4508382.5 2003777.4 2435741.8 7399184.1 1879410.1 3920706.5 1686115.1 1327589.6 2340014.7 2764550.1 1736868.6 1114670.2 1380058.8 3878871.6 1689533 1548039.1 1788141.6 1512747 2685052 2413256.5 5091224.1 2202750.5 1526745.5 6642158.8 4067478.3 2209632 2681767.7 5740857.3 2483952 1289418.7 2311304.4 948776.5 1400090.2 932397.4 1345357.3 1408176.8 1539900.4 964666.6 2635857.1 3288382.6 2172109 1648468.1 1236548.5 2168011.1 1436645.4 436070.7 2140928.9 3730068.2 2873679.8 1579761 3220820.5 4491121.6 1080296.1 0 2259140 1947280.1 0 1206330.2 1847310.3 3306799.8 853811.7 2963746.2 1600500.1 4875323.8 0 2361817 2375926.6 1745348.8 678986.1 1636910 3428267.9 4163408.2 2352439.9 3330537.7 3629567.3 2921410.6 0 818104.9 915427.6 1007528.3 7243114.4 1299280.2 2702975.1 1259530.5 1665167.4 578839.9 0 989381 4578905.3 1802080.9 2340892.9 2114154.7 2517844.7 2780492.6 1516114.3 1624298.8 5160992.8 0 3349383.5 2274973.5 2493308.5 1553852.9 4375337.7 1018245.3 5365989.4 2047325.7 1641493.1 2486270.4 5974926.6 1863298.4 3791506.2 2464181.1 929604.5 1461540.6 1130062.7 3601227.3 1655738.8 1625625.6 3202247.6 4658855.8 1143440.5 0 0 2639401.4 0 1792339 0 0 0 0 684684.1 618891.7 828893.1 2489233.1 0 0 0 1145316.9 1222152 2336839.8 1455080.8 353.154_74.6 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+H;M+H Multiple NA;NA 353.154 74.6 3;3 353.1699_32.9 7116232.5 0 7932482.1 10015523.3 8343435.8 10921769.5 8565320.3 20118285.6 9394072.6 8406478.4 5035966 9255924.5 8960700.1 4920261.5 14856888.3 5825114.8 6542360.7 15388716.1 10824428.9 19701849.7 23346952.7 8894377.3 8607290 6181865.8 11577231.7 9255784.7 8682186.1 2410428.6 9427221.8 3071442.9 8588764.7 23584128.9 9492462.7 19710004.3 5874045.3 8601058.3 5440082.5 11229009.9 7610259.8 15009764.8 5855351.3 10414275.5 16196911.2 12043262.5 9194305 11350919.7 8458821.4 6720782.5 6854300.3 2633604.3 0 0 6951023.2 9333213.1 15421352.8 17227158.7 9549688.9 11400947.9 11377319.4 8057594 15967860.3 13090017.1 10988257.4 10721662.2 15863892.5 11780226.6 8210952.3 5388527 12860905.3 7944464.9 14309260.8 2298632.3 6087297.1 6064029.9 5937268.9 9211136.9 7721200.8 8349635.8 20531833.2 14600364.3 14018305 12202796.2 9252290.8 11584719.7 6955054.2 7463353.3 8050985.2 12529528.5 8283785.5 0 7965861.3 10629239.1 0 7145143.6 18487336.6 19589763.2 10677378.9 5869317.1 7557742.4 0 0 6124909.5 7448371.8 3757283.8 20922759 17601442.9 8611530.7 11165961.4 15630896.5 16929199.4 9311213.4 10827936.6 14688093.2 8451055.4 12026116.5 5952752.1 6869012.7 6578003.4 14015877.9 8285156.5 6473190 11890971.2 12467095.6 7328343.2 8222200.2 23747897.9 10123750.5 8370687.8 7347715.5 10085356.7 12600053.4 10997790.9 7258354 15304085.2 14494610.6 5220292.5 7193140.4 0 4547552.3 14665890.6 11256208.2 7940455.5 2820751.3 4788971 12725240.5 21399357.7 4912578.8 6510836.7 950092.5 895970.6 9536964.6 10044812.1 6024500 4670840.6 6176269.3 5692026.6 7142216.3 5476550.8 3083537.9 16193019.9 5677519.5 15027295.8 9341977.2 10191533.4 9103282.8 9028359.6 13233005.6 23933891 6750344.1 6015027.6 10385308 9557810.1 4455162.7 11935370 11333891.2 5968053.9 14980505.9 15238671.6 15042266.7 9018547.4 8287286.6 6299626.1 20038278.5 6334985.3 5596744.4 14602400.1 14895398 10304432.7 13158733.2 8430482.2 9921555.5 9163909.6 16079936.1 9794169.6 16688285.1 7278568 2374534.6 0 1047612.6 0 10366868.2 6839703 7903960.7 13594633.3 11788136.3 7706538.5 6009286.4 11347843.7 7502832.6 2786810.1 17094404.2 21479792 11721193.3 6804531.5 21344373.1 6686302.6 14522486.7 9518500 6809105.6 14596716.3 14687348.2 7470830.4 8415876.3 5696327.4 11899698.3 18053080.1 6980399 16638306.1 13708670.5 16323197.2 9638933.1 1148360.6 7660518.4 9310416.7 3564578.3 6634658.1 7694361.3 19065876.5 5750456.7 11777937.9 9588102.7 12882725.3 10412711.9 6517060.8 8208708 0 8880054.9 353.1699_32.9 C10635 Aniflorine M_[+2] Unique NA 353.1699 32.9 2 353.1951_29 0 0 1420920.7 0 0 0 0 0 0 5022790.7 4609765.6 0 0 4220305.6 0 0 3164392 0 0 0 0 4186306.8 0 3565736.6 0 996291.9 906254.5 0 0 3745301.9 0 0 2150938.9 0 4779658.4 0 6895315.8 4086524.4 0 0 1885145.2 0 0 0 0 0 0 0 448617 2510897.3 0 0 5005281.2 4084697.1 0 0 0 0 0 0 0 0 0 0 0 0 5420802.3 1453547.8 0 3332078.2 0 4180293.6 0 7643591.8 3117233.4 2774696.5 0 0 0 0 0 0 0 0 2515340.2 0 0 0 0 547634.5 0 0 639094.6 0 0 0 0 1721643.1 1603784.1 0 0 2449354.6 3169462 0 0 0 224121.6 0 1502569.5 0 576320.8 0 0 0 0 0 0 0 0 0 0 0 0 2095960.6 519029.7 0 8354373.9 0 116907.8 0 0 0 0 0 0 0 0 383928.1 187030.4 200687.5 169975 0 1052498.2 2706010.7 0 0 2779060.9 2637976.7 0 0 0 0 0 0 0 1244757.3 0 912624.4 533548.5 613121.7 544053.1 890681.3 568675.7 578866.6 0 0 0 585292.9 846188.3 787237 865874.6 0 0 5720668.9 3642227.4 4405390.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 679430.6 0 0 0 0 0 0 0 0 0 2532838.1 2304977.6 0 0 0 0 382170.4 461548.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4457956.6 4671605.7 0 0 453876.8 361539.7 0 375990.1 620221.1 0 0 345053.1 360553.5 0 0 0 0 0 0 0 0 2204227.5 0 0 0 353.1951_29 C07853 Clidinium M+H Unique InChIKey=HOOSGZJRQIVJSZ-NNBUQUNQSA-N 353.1951 29 3 353.2301_26.4 16537948.1 39099599.4 27639259.1 40168144.5 2791227.7 564364.9 1206976.4 6705200 2064693.4 3516744.8 25502558.3 1102955.2 3195944.9 0 0 250680 191379.8 2852082 5825370.3 4673815.8 851213.3 2949857.1 1255354.8 7328545.1 1943753.4 40825056 36836199.5 2923231.1 2736224.4 23265699 1883934.3 4432078.1 5556379.7 553785.7 0 6668372.3 7673172.7 1109117 604236.8 3184973.6 23679138.1 529872.3 320148.6 2533448.7 6016916.6 5652986.5 0 1442203 34857290.4 29193840.2 38206546.2 36928147 42470482 37857155.9 2935654.1 2949889.3 3107528.8 3250570.5 3319880.8 2162398.2 1704714.1 7204840.6 1791945.8 3654919.3 2879689.1 2994401.3 1156927.5 1781648.2 3927876 4516851.9 7590916.9 3871304.2 1532720.9 1148070.2 38740157.7 38788165.1 2217977.6 3470228.6 1807732.8 1125814 4885701.6 3894062.8 2323646.2 3863912.4 6581370.1 2717396.3 5617662.7 4683079.5 1131468.3 3607740.8 3872961.9 6507952 3965401.2 2759513 3087590.7 3697358.5 7601503.5 38259917.8 33565609.5 40478911.5 38344629.6 36728568.2 39733587.3 3314677.8 923425 386758.5 2728457.1 1584881.1 3419608 0 2555335 3285408.9 560970.9 4002230.7 11060249.5 2281588.6 7367399.3 10880534.7 3593171.3 3008700.3 6094070.8 14535580.4 1861620.9 37994315.6 0 2846636.4 0 2348383.4 6627646.2 1890057.9 1667053.4 6169657.3 1166654.2 2300214.3 1005221.3 4622166.9 3967568.6 0 4281532.1 4245743.4 3027633.3 0 9276725 0 1500393.6 3275249.5 29267890.2 39029876.2 39357754.1 44590857.4 50202016.6 24030786.2 2406714.6 6418402.2 1534467.9 2029598.8 2182386.7 3350246.4 3120758.7 5729428.9 5246446.9 3044355.3 3751189.5 2919788 8211928.8 592901.8 2115500.6 5243410.9 6651862.8 2727286.9 3660640.5 3863783.1 4028852.6 51234831.7 27284055.8 10535125.6 4047627.7 1872560.5 0 1993736.4 4215808.3 0 2165759.1 8625719.7 12209326 3294639.9 3562829.7 2052944 1441973.3 4205659.4 1960263 3474177.2 0 9515514.7 3809173.1 2463906.6 35182430.2 25736036.8 36305894.6 40352595.8 34531293.1 35586251.1 3073736 0 0 2105378.1 8776762 2482622.3 0 4123061.2 2350028.6 2257838.1 3947904.9 2851972 0 1877032.2 0 0 4198341.4 0 597678.1 1264145 42191126.4 34189923.3 959530.9 394165.5 9243793.7 4237760.3 734140.6 15013314.7 0 14775414 3229752.8 284957.1 0 1632605.6 8067581.2 318924.7 6130649.6 2161498.5 0 2062497.3 4198430.6 35132138.6 30747072.9 26923170.6 15509542 353.2301_26.4 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 353.2301 26.4 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 353.252_25.6 0 2739292 0 0 0 0 0 0 0 0 13166919.8 0 0 0 0 0 0 0 3142134.9 0 0 0 0 6027809 0 0 0 2855376.4 0 16845806.6 0 0 8416607.9 0 0 7273332.1 6780479.7 0 0 0 0 0 0 0 0 0 1477134 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6050090.3 0 0 0 0 0 0 0 0 6450857.9 0 0 0 0 0 0 0 0 0 2191251.4 0 0 0 933500.1 0 0 0 1001365.5 0 0 5415293.2 0 0 0 1097174.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215287 9151034.8 0 6500678.3 6614963 0 0 0 8865111.3 0 0 0 0 0 0 6736305.5 0 0 2816356.7 134434.7 0 0 2895041.5 0 188224.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5085637 0 0 0 0 0 0 0 0 3996803.1 0 12247897.3 0 0 0 5766687.2 0 0 0 0 0 0 11400598.4 6704491.6 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 5095979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9879385.4 0 0 0 0 0 0 0 0 0 0 0 8262622.7 0 0 0 0 0 0 0 0 353.252_25.6 - - - - - 353.252 25.6 4 353.2662_26.9 37660616 17266357.1 4328405.8 0 49918777.7 44272023.8 38890681.2 47432841.3 57512236.4 66589606.8 35707585.7 57946809.7 55357200 50949930.7 52246440.6 48115345.4 52346978.3 47445721.1 44783444.3 74591966.1 84001465.8 52623447.7 37090558.1 36122842.5 51763301 4532660.4 7660039.5 43046726.6 53490064.7 30610801 59969887.4 44138953.7 41147777.3 75281092.5 43840785.5 31765628.3 51973174.7 55209118.5 46655483.8 52942882.8 32491024.3 56439383.6 66970008.5 49419198.6 52417761.8 35406368.7 63821825 43202667.8 13818923.7 4507767.1 13485710.9 8379201.3 12125438.6 0 46505446.3 40460695 63851143.6 63220091.4 48285552.5 56875004 35610946.6 46618067.1 43062983.6 44441382.9 44231068.9 68482052.4 37714419.6 50484036.1 56060597.1 61445608 47514731.5 57662018.8 43289386.6 56037465.2 571966.8 12746898.9 30031319.8 49053753.5 60824582.5 66598138.2 41871466.9 44463839.7 39919593.1 55690409.7 52208139.3 37242348.7 51324400.5 48611526.2 57153965.3 52723987.1 45994230.2 57809972.1 46806551 46009001 57844236.1 56411219.5 55848898.3 23743382.6 9041539.1 8869314.1 10973648.1 2650029.7 17283377.7 43439868.5 73767325.1 57020366.1 51297901.1 53807162 58962711.5 50564491.2 48196956.5 41285509.1 48680388.1 34212046.3 52673391 43958361.6 40030140.8 31700483.9 54047079.9 55554982 36426217 37545962.7 57506220 23926829.8 51808339.5 61412781.7 18807397.7 47241060.4 51323825.5 47567576.7 40921808.8 44170932.8 45091375.1 50036203.3 57567690.2 36274664.7 51951047.6 116363184.8 41357235.2 55907580.4 43897780.3 56811161.9 34084507.9 32669654.5 48954768.1 52176553.6 26494161.4 2618170.1 30738942.5 29909618.6 43973126.6 0 43670468.1 40573373.1 34703161.1 40038040.1 64850570.7 39087982.8 52921705.5 55166670.4 47221850 41353493.6 42809465.7 72027883.9 36305780.7 44074445 63124690.2 69528191.9 36755289.9 47975664.4 61659108.6 48419704.2 44793925.2 42089935.3 0 30877768.5 58850353 38356381.7 64864673 51948949.1 34690555.1 45341351.8 52122471.3 71043721.2 54807589.9 51594510.4 50709103 56071615.4 36081544.8 61622599.3 34698285.3 40707253.6 46991348.4 62877730.8 72560820.1 50499023.1 20813994.3 0 14711813 28488939.2 1490927 16164123.7 59462382.5 53188613 37923159.4 60383710 38729082.8 44050694.8 35565389 64724475.8 52117188.2 55217904.2 42217893.6 44870178.2 55152930.9 50029386.3 65203908.1 52546788.1 59365821.1 43130244.7 71723731.2 46796764.9 23620013.2 1308284 46625353.1 36707475.8 32140110.7 46185790.7 66905992.5 50871856.7 65052220.4 51579119 54041852.9 52060909.3 17276023.4 57987032.9 37373842.6 41896070.8 44729799 59298085.2 42725209.5 68621256 44753203.9 1537717.8 1422858.8 30686915.9 44899131.5 353.2662_26.9 C09137 Montanol M+H Unique NA 353.2662 26.9 3 353.3421_20.7 1391110.4 1269322.3 1557088.8 1735693.7 1432436 1295717.1 1424127.3 1467704.3 1450295 377313.8 1000548.5 1020211 1671194.8 1346172.8 819370.1 1283364.8 1591819.2 689910.6 938596 1179987.5 726192.9 992748.1 954950.3 818464.9 1258184.2 1001811 1150762.6 977183.9 1214037.3 1035912.4 1110086.9 955193.2 293787.7 594654.4 714620.1 1582278.9 746948.2 1468434.6 462423.3 894361.1 1131705.8 1249840.9 499868.7 1032660.1 821050.3 1117792.2 679349.3 1105831.9 1461885.4 282760.9 1093473.3 865273.3 1190921.4 1144027 1558696.1 1088035.7 1243862.1 1363717.5 1207843.4 1480100.1 877250.7 587204.8 905121 970159 835987.8 1564639.3 860376 1383184.7 803383.3 1022055 749335 549213.7 549130.7 1127915.7 868477.7 912072.6 1092082 322581.9 616462.1 742755.1 1195422.8 1499755.7 831918.5 562723.3 1088188.4 1890588.1 1395182.3 1358777 1344071.7 1207705.6 1075553.5 1444968.8 1452145.1 957090.2 703789.6 751007.3 1056925.3 981490.5 922873.4 1323853.1 929903 952334.5 886421.7 972818 960385.8 891109.1 880604.8 1098164.3 1195855 821349.6 1230132.7 1143048.2 1068122.8 1147976.8 988064.2 817856 1065328.8 871878.3 1125957.8 1100836.9 784773 1017642.4 1043503.2 1053944.7 1116563.2 1071166.2 1258485.3 966154.9 1213693.8 990403.9 1250579.2 1109980.8 1076276.9 950121.3 1223690.3 1065888.3 1014316.2 1856350.3 1304734.4 1137326.7 1238626.2 1022598.3 1203401.6 920543.1 881590.2 984517.3 892786.6 3628342.5 1196955.1 1095423.6 784758.1 1100124.6 1183746.1 1068412.6 125970.3 946139.7 177275.8 1405156.4 1321198.8 726768 880923.8 1248852.3 1150415.2 1199512.7 1015090.5 901789.7 1006761.3 641151 1526074.1 1789217.4 1241475.5 1257577.1 1215444.4 867866.5 958249.5 922548.2 1352095 708550.2 1625647.6 1091013.6 2491702.2 1196604.3 1438540.9 1271583.3 1043224.8 964711.8 807239.1 1151115.1 1297999.7 1212206.5 1298292 1286683.7 592941.2 480060 1261698.8 1621191.8 1103388.6 916114.8 697901.5 394371.7 1408698.9 1191289.6 1672805.7 1594008 1037062.7 1094293 859581.3 761140.3 570525.8 1216415.8 1464351.1 804529.7 1089742.7 1475255 976433.3 858600.2 593865.7 1604672.3 1433666.1 947457 793087.3 935322.2 1025907.1 1289394.8 972643.5 505918.9 346907 1184582.2 958685.5 965714 289439.8 1070002.6 1263872.4 1044710.3 1217245.6 874654.5 1940497.8 894395.1 1511816.3 1374375.8 982792.3 1689983 1342240.5 1234376.1 1002693.7 837843.8 1576493 353.3421_20.7 - - - - - 353.3421 20.7 4 353.3428_177.1 3218925.9 2916510.3 2599901.7 2225768.9 3690965 1737313.7 2328617.1 2823877.4 2487248.6 3057670.3 3051568.3 1876299.5 1754079.2 2405587.6 3915572.1 2308327.6 1963130.8 2521762.1 1843593 2649334.6 1499178.8 2396651.4 2746742.8 1051246.2 3472100.8 2397749.8 3659713.4 3041336.8 3253785.8 1339985.7 2412229.5 1963539.8 3360750.6 2663873.9 3146878.1 1798337.6 1845020.3 1921915.3 2247578.1 2106926 1723551.5 1970764.5 2475894.5 2814133.8 2048353.7 2603718 2418045.6 2652077.6 2803036.6 1969376.4 3201294.7 2578185 2112928.4 1500272.8 1829143 2121404.5 1416075.5 3656456.6 3028817.5 2446602.7 1508064 2107889.5 2912566.1 2608654.4 2439646.8 2327041.6 2665063.4 2358659 2473622 3210190.7 2557384 3711983.1 2813735.5 2115292.6 2103657 2438912.6 2958369.8 2089589.1 1941723.1 3054624.5 782759.2 3024409.9 1678139.4 3238206.2 2817011.8 3605210.8 1541616.8 1638949.7 2828593.2 3238198.2 2808622.6 3288515.5 1793089.2 2714653.8 2279913.4 2417101.4 1842310.6 2378298.8 2282777.6 2066155.3 2553178.8 2586252.4 2373793.7 1223333.1 2575299.7 1609534.6 1049216.4 2428209.8 2070262.4 2222012.1 1901304.3 1146274.1 2609067.6 2649634.3 2778783.7 2700513.5 2633345.2 2052094.6 2731076.2 2177053.5 1587806 3385727.3 2127452.9 2239982.5 2101330.7 2732538.2 3075905.6 1885918.8 3648495.5 2016015 2518311.8 3808162.4 3410468.2 3159427.1 2367455.3 3444508 3451178.8 2451442.5 3688909.4 3068429.6 2765707.5 1608103.4 2462729.3 2943279.5 2624683.1 2953708.2 2925665.7 2275044.6 2496693.2 1516981.5 1830108.5 2974369.7 2859756.9 3231457.8 2973007.9 4094766.7 2670065.4 2588454.4 2683890 1962913.9 2013684.5 1915572.9 2268658.9 3238486.5 2738278.3 2720494.9 3157070 2002957.4 3115106.1 3214893.1 3832718.9 1520728.4 2361742.7 2219778 3282982 2892254.3 2347115.3 2727732.2 3020937.9 3053585.9 2544066 2912512.8 2624845.7 1751354 3274828.7 2644725.7 2117133.2 3746507.9 2908968.8 1125852.5 2528216.4 3143376.9 2097560.6 2121919 3411292.7 3169548.4 1234421.9 2978382.4 2642444.2 1663810.7 2836188.4 2647339.6 1995136.9 3751205.3 2348443.2 2890271 2098668.3 3416548.7 2662937.6 3175210 2859906.3 3181306.2 2091982.9 2433125 2129749.6 2363332.9 2719376.4 3123052.3 2088320.9 2563261.2 3139294.8 2030182.6 2785679.6 2576876.3 2460513.9 1891777 3108404.3 2887159.3 3091238.8 1769401.5 2981306.7 2348375.1 2887018.2 1855617.9 3210555.9 4188887 2232822.3 3079120.4 2929510.1 1677856.1 2921892.7 3350164 3716859.1 3474981.2 2392168.4 1622833.2 977993.9 353.3428_177.1 - - - - - 353.3428 177.1 4 353.3526_23.7 0 0 2645745.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5188415.3 0 0 0 0 0 0 595703 0 0 0 0 3072885.2 153261 863291.1 0 0 0 0 332790.4 0 0 0 0 0 0 0 0 5109711.5 92790.1 2355503 1610532.5 0 198336.4 363805.6 0 0 0 0 1031973.2 657626 35325.4 3150001.3 2152897.4 0 0 3871502.4 4417424.4 0 2275559.3 0 4205640.5 5293357.6 0 3850281.5 0 2134834.1 2398539 0 1744124.9 1060697.3 0 3389405.3 0 0 4033344.3 0 0 0 0 2355334.9 0 0 0 97806.5 194912.7 4338812 0 0 865209.8 813041.4 0 0 2024491.3 616145.1 8687972 588712.8 0 0 0 0 0 785289.9 3165122.8 7511295.5 0 563652.3 859135.4 2568737.4 1449201.7 4444012.6 0 3115155.9 601413.2 0 0 702003.3 0 881919 0 0 2113804.9 2155771.3 509306.8 1412121.4 0 486526.8 402827 1689025 0 3444837.4 0 745951.7 1302921.4 0 0 984853.3 2174645.2 0 0 429329.4 116753 0 192081.6 0 1791750 0 0 0 0 0 351928 0 2077875.7 0 0 0 0 1241219.1 0 0 1497718.2 1038482.7 0 6436349.4 3119465.1 0 726785 1620425.2 1021515.5 0 0 0 2047293.4 0 0 0 197120.1 0 747289 0 0 0 0 3216744.8 1080924 0 638364.4 1990697.5 0 1945213.7 0 0 0 1852199.3 0 0 0 1376893.6 0 3482762.1 517813 0 1850901 0 0 245153.3 5755018.2 0 0 0 0 910043.2 0 5150562.3 0 0 0 795821.7 0 748096.9 0 0 0 5448905.7 0 18160.2 487991.3 275965 55906.5 0 0 0 0 0 353.3526_23.7 - - - - - 353.3526 23.7 4 353.8082_55.8 3638213.5 0 1776102.6 1916893.5 2002338.8 2497193.3 2316716.8 2287025.2 2408971.3 2479991.1 2487355.7 2261986.6 2248531.9 2188798.5 2302014.9 2110703.9 2124182.6 2270560.1 2380306.2 2028166.3 2343022.3 2043367.4 2507467.2 2287049 2218233.2 2066367.7 1719640 2247129.2 2570674.1 2623907.9 2410155.6 2145530.9 2406321.3 2087253.3 2494127.4 2078956.1 2400713.5 2380761.7 2269956.8 2272155.7 4427363.2 2232295.6 2121898.1 1997344.1 1993278.7 2304642.3 2322066.3 2119597.6 1700709.2 1632095 0 1544799.1 1764951.1 2131673.2 2193614.5 2357261.6 2365332.4 2365249 2833254.4 2442055.2 2925304 2833036.6 2482664.5 2229383.5 2800341.8 3216015.1 2537378.7 2209964.4 2825403.5 2441367.8 2416889 2493878 2219357.5 2781041.3 1711928.7 1739386.3 2452638.5 2298491.4 2060635.6 2643573.9 2272972.9 2883635.9 3433177.2 1971818.3 2335768.9 2154938.6 2266853.7 2161975.1 2243140.5 2023977.5 2449671.9 1925861.9 1768488.2 2558696.6 2025758.3 2091088.5 1922590 1753609.5 1257750.9 0 0 1852753.1 1569754.6 2617698.3 2417954.8 2189029.5 2462513.2 2339810.1 2254087.4 2635888.3 2628693.8 2524340.5 2761235.8 2120908.8 2338743.1 2324227 2182214.7 2203356.7 2040361.7 2287890.3 2215872.7 2559142.9 2302900.2 1439882 2363781.9 2000963.2 4157963.7 2141859.7 2166642.5 1920280.5 2378664.2 1672905 2322671.7 2292422.9 2120597.1 2599895 1992710.6 0 2351901.7 2442923.5 2374964.8 2226861.1 2361013.7 1681204.6 2402132.8 3065612.2 1971474.6 1976963.3 0 1417687.5 1846089.4 2679305 1964220.7 2169526.2 2856612.2 2142058.8 1999590.1 1975198 1692353.2 3571927.8 2086602.9 2211453.9 2393723.2 2493544.1 2804173.6 3289357.6 2479727.2 2222099.6 2516758.5 2549783.4 2597281.8 2530522.5 2346398.7 1747028.5 1132440.5 2499061.6 1959277.1 2337957.7 2169363.1 2464165.7 2531071.9 2417169.5 1785627.7 2453419.5 1960830.7 2172408.3 2100253.1 2304885.7 2387780.9 2168868.1 2534015.5 2405663.6 1538040.2 2075527.7 2214790.7 2377793.7 2534163.1 2033829.7 0 0 1540385.7 1365692.9 2260360.3 2902524.3 2783299.8 2726121.5 3043549 2586570.2 2930708.6 2209990.8 2299882.8 2317396.4 2321362.1 2849292.2 2263696.5 2384188.8 2224570.4 2806708.5 2145242.6 2535385.8 2459215.1 2286625.3 1400376 1559602.6 2206243.6 2570498.7 2330302.8 2192908.2 1905735.8 2259291.2 1980156.1 1753127.6 2548759.3 2187531.3 0 1936926 2054318.6 2192139.5 2659896 2054006.8 2474122.3 2318762.4 2332660 1489046.2 3035726 0 2135943 353.8082_55.8 - - - - - 353.8082 55.8 4 353.9009_64.4 7283207.9 1171144.3 3507474 4797795.7 5063469.7 6778118.4 5026894.5 6761707.2 7293549.4 4790827.1 6695002.5 4061668.8 5316996.4 4396735.2 4106758.3 4378637.4 4178743.5 3912371.6 3752461.4 8313117.4 5650645 8242166 4071470.4 3843693 5333903.7 1633442.6 1285302.2 4803309.4 7380344.1 5871884.1 6621091.6 6352219.1 5733805.4 5273474 3552160.1 5314274.9 3942788.3 3262387.4 9621756 5588703 9103989.7 4111987.4 7954417.5 7830439.3 8890794.2 11711315.8 4566059.6 4512032.4 3847824.6 5190689.1 5044232.9 3885240.3 2245169.4 3508743.8 5540031.1 3297134.4 6515084.9 5570442.2 5857473.6 11064555.6 7732171.9 5610262.8 8078869.5 4663333.6 6937030.6 4232250.8 6372709.9 3373687 9565106.4 4068080.7 6966916.6 7464273.7 5792410.1 7674151.8 2025029.1 2652114.5 7381916.4 7518856.3 7212355.7 6173083 5644640.5 3747648.3 5084455.5 6563314.3 3205481.1 6741717.5 6194114 7904745.2 5036429.3 4579600.3 9602581.7 7127336.1 2282447 3507886.6 5943711 3648100.3 3629927.9 3088757.6 3145475.2 2225948.3 2056489.7 1891193.7 3238426.1 4442739.3 5330285.2 6539062.7 5926816.2 3539750.5 2649672.3 4766302.1 5054732.7 5049954.6 8562629.7 6433050 3691461.4 4741785.6 4242487.8 7241879.2 5351779.6 3406424.7 6499671.4 6592549.7 2985723.6 2437261.3 5797923 9867557.1 9738732.3 7721193.8 5593410.8 9230202.4 4572710 5781764 7953435.7 6508885.8 4611556.8 4630793.6 4939717.1 0 9421704.6 6195705.1 6683461 9139532.1 7275191.1 6705242.8 4232438.8 4007739.7 2164581.8 4222288.6 4516560.6 4732311.7 2104801.9 1982121.2 3785331.9 5492440.1 3782222.1 2985447.1 3626459.4 6058882.8 6125448.5 5366255.8 3500800.8 3673320.8 6388554 5370632.6 4437451.4 7629351.3 7095031.9 7684465.7 6737271.3 4691262.7 6603486.4 5980169.7 5646862.2 2967440.9 2377950.3 3347124.7 8734509.8 3727136.6 7523804 10015869 11135198.6 6155715.7 5170461.2 6217787.9 6828544.3 7997546.8 7726365 5267152.9 8222420.2 5751389.1 7264950.2 4954861.2 4609191.8 6931206.1 3338552.9 5234529.3 2469724.3 0 1884932.6 3151147.7 0 3839498.8 7976386.1 5497765.3 6600151.9 7046784.6 3413874.5 10046399.9 7460576 2482443.9 6640524.4 5738071.3 5955457.9 8157199.9 4920544.8 4899754.1 8381097.9 4508539.2 3090008.8 8438191.7 3670659.3 5713946.7 1404515.9 0 3658408.7 6853772.9 4026992.1 6609594.1 5607478.9 7925639.1 9612816 4483838.8 5274397.9 7251629.6 0 5934236.2 4027602.6 7226314.1 5957232.1 4438816.3 5647603.3 5131360.5 5172329 2382133.7 1316381.7 2038749.6 5578866.3 353.9009_64.4 - - - - - 353.9009 64.4 4 353.9872_62.6 1804626.6 836845 0 830680.1 1190462.1 0 1776477 1768570.2 3447920.2 3014138 0 4864221.7 965772 726226 0 0 0 2732462.3 0 1741263.5 1518829.5 0 0 4808183.7 0 1907446.4 791054.9 406076.4 1378296.8 0 6133323.4 6872951.9 3109305.2 2115090.2 8957839.3 0 0 0 1123223.1 2085897.2 0 0 0 0 902337.2 4408358.8 1215012.3 2536292 0 0 0 1750443.8 1505767.9 0 1357937.9 1623640.4 1818603.6 2109086.9 0 2067805.3 8988044.2 0 1861635.3 0 0 0 0 0 1216028.4 1982986.9 0 2111610.1 0 1637461.5 12673378.4 4375591.6 0 0 2280752.3 1537632.4 2402365.6 2128847.1 1715755.7 1643854.1 1918581.5 2795607.9 2103194.3 2148173.4 1907504.3 2663814.1 0 0 1613953.9 0 0 2031465.3 1883893.9 0 1303986.9 2465163.3 497081.9 3261919.7 0 1664242.5 1847825.5 1725274.1 1600949.9 2439573.4 0 4177111.9 0 0 1628160 2973451.4 0 2032261.2 0 0 1982197.3 1126022.9 0 1466084 1127613 0 0 3827159.6 5006821.1 2995610.6 0 2074188.9 0 1650161.7 3543517.1 1058198 11528319.7 0 0 0 0 0 0 2145405.4 1458293.9 0 1004562.4 0 0 4127788.8 1051968.9 971109.5 0 0 609555.9 333644.6 0 0 0 2741925.2 2504252.3 0 2798917 2898429.7 0 6180417.8 0 633701.2 0 1447150.1 0 0 2059291.2 2063981.1 0 0 0 0 4279732.4 1751646.3 2190402.1 1746499.2 1549480 3043691.3 0 7148271.5 4525379.7 1948831.4 0 2073119.2 1241743.6 0 1240387.9 3258872.5 3220496.4 691504 3658116.5 3137798.8 0 0 0 2657382.4 0 0 281951.8 0 0 1075813.3 0 0 2398386.2 0 1835610.2 0 3271178.6 0 7022276.6 1539513.4 3080417.8 3796507.6 1125218.4 3227490.4 1167703.3 1523306.4 0 509732.5 444711 3709395.4 0 298003.3 3171093 1929185.1 2270118.5 5763249.5 1064613.4 0 0 0 2673046.7 3977436.3 0 3212050.3 0 0 2382728.8 0 0 0 0 353.9872_62.6 - - - - - 353.9872 62.6 4 354.0392_64.6 391772.8 16828034.7 308307.3 1006501 1966514.3 1174458.3 680203.3 1608550.1 1040596.4 4116979.2 460428.8 1506542 1655031.8 873889.3 1384633.5 910083.8 799747.1 1091313.6 761171.5 1137684.2 1185027 1568796 1017616.2 1101748.3 914611.9 2091359.6 1008999 2194024.9 1918224.5 786574 987372.1 1253194.6 800874.7 1991187.5 739255.6 699292.5 1160940.8 821213.4 1340992 205965.3 854025.6 687920.6 904811.8 908242.6 1114973.8 2871188.1 1150163 1049267.2 237686.5 1421715.5 20016184 18908123.9 352400.4 546906.2 1680292.7 1085232 1080031.8 1123707.3 2342758.4 1540636.8 1671296.5 1902970.5 1338828.1 949580.7 1772754.8 1214767.5 667004.5 725050.7 1490690.6 1709337.5 1245784.5 691686.3 997889.2 920369.9 1548164.7 769638.9 1318909 1437880.3 1180462.1 1025365.6 731870 1039194.9 1175731.4 207431 665349.7 650677.1 1421907.6 1161754 1365823.2 497169.7 778588.8 404718.2 0 1094235 1007367 998860.5 532350.9 1482759.1 884059.5 17595632.8 19287014.7 411801.5 259671 908020.2 1514170.2 901447.6 974449.4 980199 628557.2 1834623.1 1235170.7 857896.2 1689117.8 1450325 1575587 1154911.5 558789.8 986700.5 711504.9 1402945.4 618599.8 1273847.4 1467541 1522221.6 824643.5 358936.8 648998.8 1251483.3 1404634.7 1269511.2 695708.2 2659462.9 1198266.5 536690.9 1487611.8 379182 839209 0 1188102.3 923382.9 1238261.7 620294.6 1343776.3 437283.5 1717450.8 1015099 1727889 877412.2 16139251.5 16681837.4 379544.8 914909.9 1101722.8 608318.4 435674.3 0 532147.2 332531.7 829025.3 538139.2 1497246.2 627791.5 571999.5 958591.3 920982 1776071.4 829104.4 687356.2 1350802.3 917754.6 921265.6 917124.1 1131900.6 1024764.8 359446.7 560073.3 829455 1301826.2 1832614 2071763.9 1482578.7 611705.8 865942.5 0 3524167 1190679.8 772124.5 460139.6 818332.2 895424.3 706006.6 1905831.5 1612771.5 5716576.7 867050.9 1735657.5 599420.1 549614.3 18926985.8 17251831.1 79612.2 233007.9 991298 1165758.6 573839.4 1448765.3 868333.8 1005801 612104.5 0 558353.6 553527.4 1177264.9 815329.6 595256.3 972303.2 1069427.5 3246097.4 1132379.8 531489.2 1461131.7 2317264.2 886960.3 245195.3 1084314.9 449868.3 2055088.2 823143 956397.5 1148701.7 3824476.2 3268411.3 933473.8 1080376.9 0 987128.7 960001.9 851055.4 0 587487.6 808301.3 487806.8 766417.7 1963437.1 1720240.6 17869844 1040461.4 354.0392_64.6 C19009 Oxydisulfoton M+ACN+Na Unique NA 354.0392 64.6 4 354.0759_81.3 0 0 1480205.6 0 490845.9 648003.4 844220.4 719100.7 2003952.2 2088262.9 1520205.8 832082.7 2223768.5 565912.1 1675967.8 1349666.8 543052.9 939204.9 1288938.5 896183.3 669926.4 567615.8 1316030.9 493712 1121406.8 0 0 1004667.8 0 1564085.1 758909 647457.8 389993.8 877926.7 828394.6 328235 692672.4 707218.2 958040.3 2255504.8 708458.2 669317.8 1642374.7 0 658044 0 1002905.3 846359.7 319492 0 0 2220561.4 0 153345.4 1099421.6 1062123 1100358.2 1215874.6 644217.5 1585524.5 0 0 733033.3 476679.7 1080083.7 1763064.9 1077559.6 666033 0 1106524.8 0 689492.5 1237084.2 0 0 1292829 438181 2522328.1 0 2154828.3 668191.7 0 0 802228.9 565902 1802109.5 504000 724945.4 1173227.4 922550.5 924828.6 561545.3 1290321.9 401191.7 1099206.2 0 397149.6 609602.9 787137.8 657020.8 557832.5 0 0 2021616.7 194919.9 1066875.7 940348.1 1487688.9 1283454.6 0 2525318.4 1578274.2 1972856.7 1220166.4 1214628.9 981950.3 1030867.9 583310.8 423265.6 898195.6 747825.1 894601.2 1680689.1 0 706808.9 1683535.8 0 705169.9 757217.8 557596.3 1554068.4 565920.3 539261.2 720392.9 1427640.2 0 1029444.4 0 532635.9 610952.3 648648.6 386319.7 1148992.5 1008405.2 756579 1967402.7 569279.1 238737.2 988089.3 313459.3 0 236492 1408551.8 2503408.7 734947.5 878136.1 1488647.3 1909755.3 710059.5 1118249.6 2535667.9 1019494.7 402587.9 827804.7 977940.2 869048 681898.5 942676.2 1183152.7 549010.6 462645.3 727355.4 896271.8 360649 550482.6 701050.4 1228194.7 1121018.8 914536.1 1409780.6 1187781.9 1860163.7 862716 539117.5 643688.7 1214140.2 528825.6 998871.4 2124008.8 580430.3 892791.9 1075286.7 863627.5 0 1766583.3 1203296 0 189545.9 0 511992 509811.2 651226.6 1356887.5 1593534 678154.2 1361509.5 1295794.5 1227118.2 1473289.8 1184692.1 1401903.3 2029045.3 1567677.9 816214.7 563859 1692590.1 490653.5 953042.8 407793.8 0 1012181.7 0 190458.2 303310.5 2050240.8 346319.7 2079977.6 1304673.8 893222.2 765418.2 2449550.1 743050.8 1145404.4 722187.6 0 714945.7 500382.3 689172.8 485929.5 1009656 1981177.2 1191067.9 690089.3 0 0 0 1163849.8 354.0759_81.3 C08726;C19090 Peonidin;357-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-benzopyrylium chloride;Phenobenzuron M+NH4;M+NH4 Multiple InChIKey=OGBSHLKSHNAPEW-UHFFFAOYSA-N;NA 354.0759 81.3 4;4 354.1265_38.5 39607711.9 11205999.3 5780323.9 6157919.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6370808.2 6032558.9 0 0 0 0 0 0 0 6526168.2 0 0 0 0 0 0 0 0 0 0 0 0 0 5582772.3 6109051.9 11410110.1 8644864.1 7515262 7712686.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4934173.6 4212471.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7452349.4 7192158.6 14565154.6 13415914.4 8008939.8 7117130 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6901091.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6696277.7 6142973.9 9673890.6 10004009.6 8590707.6 5572160.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8964819.8 6535763.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7741589.4 7255042.1 17658557.2 10239488.3 7330648.4 7085691.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7305962.3 7303082.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7037117.3 6940751.3 12070187.5 44986453.4 354.1265_38.5 C02138 Boc-Asn-OPhNO2 M+H Unique NA 354.1265 38.5 3 354.1721_32 0 0 0 0 0 1947806.4 1165473.9 1204743.4 1798172.9 910200.2 866059.7 2491331.7 2043969.2 6080695.7 570699.5 1090841.7 0 4439232.8 705665.1 510617.2 1407808.9 9550.6 2516755.7 0 1224950 0 0 0 2934424 2059406.4 1507954.7 992207.5 5417161.9 735822.2 0 2647600.5 0 2589306.7 889306 609477.6 0 2077564.6 3808335.9 1716207.7 0 2846793 0 27076.2 0 0 0 0 0 0 277418.4 1617904.5 976102.8 949256 4428593.4 0 2389403.1 0 295223.9 1046220.6 2680594.2 42162.7 0 2327591.5 4158771.4 0 1808858.7 0 2340195.5 4027856.5 0 0 0 0 915216.3 1219583.8 0 284134.5 0 2556545.9 1340341.9 1143140.4 1220415.6 1069098.7 0 0 0 2805875.4 0 0 1009687.2 417983.1 1283642.5 0 0 0 0 0 0 0 1168645 960458.1 0 867928.7 565248.4 4632714.3 2052106.9 0 2991767.8 0 0 0 557860.1 0 2537582 208366.1 4445260.7 2802881.7 1386920 0 1544047.9 778117 0 0 0 717251.2 1495898.1 0 0 1963808.2 881664.5 0 763077.6 0 0 5111962.3 3432615.9 0 0 0 2177358.5 2175798.7 0 0 0 0 0 0 0 0 0 0 2862386.7 0 0 1814633.2 0 1172833.7 5057704.2 573503.2 0 0 1370828.1 1042759.4 0 0 2677165.9 1420941.1 0 0 0 0 1646567.9 1198370.3 2741359 0 78953.9 0 1117667.8 0 0 1972028.9 0 2599864.3 1460046.7 4246619.5 0 383309.3 743006.7 0 226165 0 0 0 0 0 0 0 3645616.8 0 6292387.2 1124077.3 0 2952918.5 1261763.1 0 3937340.1 1049443 3606554.4 0 1197950.7 0 0 5122078.8 588045.4 1453618.2 1743776.6 1418455.5 0 0 0 1136344.7 0 1114187.9 844351.3 1602337.3 2287452.7 0 0 884242.1 0 0 675733.9 1290346.4 0 726641.9 0 1334995.1 717903.4 0 0 430815 0 354.1721_32 C09221 Melosatin A M+H Unique NA 354.1721 32 3 354.2338_29 1949916.1 6534930.1 7165029.7 4885452 0 0 0 6146027.3 0 1127697.1 5077825.1 0 0 0 0 0 0 0 0 1884750 0 2129135.7 0 1489784.9 0 7519229.3 4253665.1 0 0 3859799.5 0 505420.1 5956305.4 0 0 0 0 0 0 0 4207087.7 0 0 4971142 1429492.7 0 0 0 6596214.8 4057823.4 5846740.5 4754672.2 0 5651261.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3252423.4 0 0 0 0 5787448.3 3758837 0 0 0 0 0 0 0 0 561351.1 0 604600.4 901036.3 0 0 0 3846022.1 0 0 0 0 7413352.7 5679451.9 4388696.4 5721910.4 4327370.2 4010648.9 6135076.5 667518.9 0 0 0 0 0 0 0 0 0 0 4115934.9 0 0 2876483 0 0 2192540.4 6489328.3 0 5647098 0 4687020.2 0 0 0 0 0 0 0 0 0 0 0 0 0 1645889.6 0 0 1527427.8 0 0 0 7183473.8 3532110.4 8527474.6 5664401.8 6297725.7 2957209 0 0 0 7001064.4 0 0 0 0 0 0 0 0 0 0 0 0 3199162 0 0 0 0 7932273.1 5989060 1362777.4 0 0 0 0 0 0 0 0 3124637.6 0 0 0 0 0 0 0 0 1470062.5 0 0 8228179.6 2929932 4364647.3 7661590.8 5579206.1 7443760 2259396.5 0 0 0 2277681.7 7081217 0 0 0 0 0 0 0 0 0 0 713537 0 0 0 6109882 4634135.5 0 0 1611304.6 0 0 2559500.5 0 2419560.2 0 0 0 0 1076682.9 0 6306202.8 0 0 0 0 4926745.1 3938825.1 6264216.3 2780345.2 354.2338_29 C00427;C00584;C00696;C01312;C02198;C04654;C04671;C04853;C05960;C06314;C06315;C06476;C11997;C13807;C13808;C17652;C17656 Prostaglandin H2;(5Z13E)-(15S)-9alpha11alpha-Epidioxy-15-hydroxyprosta-513-dienoate;(5Z13E15S)-9alpha11alpha-Epidioxy-15-hydroxyprosta-513-dienoate;PGH2;(5Z9alpha11alpha13E15S)-911-Epidioxy-15-hydroxy-prosta-513-dienoate;Prostaglandin E2;(5Z13E)-(15S)-11alpha15-Dihydroxy-9-oxoprosta-513-dienoate;(5Z13E)-(15S)-11alpha15-Dihydroxy-9-oxoprost-13-enoate;Dinoprostone;PGE2;Prostaglandin D2;(5Z13E)-(15S)-9alpha15-Dihydroxy-11-oxoprosta-513-dienoate;(5Z13E15S)-9alpha15-Dihydroxy-11-oxoprosta-513-dienoate;PGD2;Prostaglandin I2;(5Z13E)-(15S)-69alpha-Epoxy-11alpha15-dihydroxyprosta-513-dienoate;Prostacyclin;PGI2;Epoprostenol;Thromboxane A2;(5Z13E)-(15S)-9alpha11alpha-Epoxy-15-hydroxythromboxa-513-dienoate;(5Z9alpha11alpha13E15S)-911-Epoxy-15-hydroxythromboxa-513-dien-1-oic acid;TXA2;(13E)-11alpha-Hydroxy-915-dioxoprost-13-enoate;(5Z)-(15S)-11alpha-Hydroxy-915-dioxoprostanoate;20-OH-Leukotriene B4;20-OH-LTB4;20-Hydroxy-leukotriene B4;(6Z8E10E14Z)-(5S12R)-51220-Trihydroxyeicosa-681014-tetraenoate;(6Z8E10E14Z)-(5S12R)-51220-Trihydroxyicosa-681014-tetraenoate;15-Keto-prostaglandin F2alpha;15-Keto-prostaglandin F2a;15-Keto-PGF2alpha;15-Keto-PGF2a;Lipoxin A4;LXA4;5S6R15S-Trihydroxy-7E9E11Z13E-eicosatetraenoic acid;(7E9E11Z13E)-(5S6R15S)-5615-Trihydroxyicosa-791113-tetraenoic acid;Lipoxin B4;LXB4;5S14R15S-Trihydroxy-6E8Z10E12E-eicosatetraenoic acid;(6E8Z10E12E)-(5S14R15S)-Trihydroxyicosa-681012-tetraenoic acid;Prostaglandin F3alpha;Narbonolide;Levuglandin E2;LGE2;1011-Seco-911-dioxo-15S-hydroxy-5Z13E-prostadienoic acid;1011-Seco-911-dioxo-15S-hydroxy-5Z13E-prostadienoate;Levuglandin D2;LGD2;910-Seco-911-dioxo-15S-hydroxy-5Z13E-prostadienoic acid;910-Seco-911-dioxo-15S-hydroxy-5Z13E-prostadienoate;Cinncassiol D1;Cinncassiol D4 M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2] Multiple InChIKey=YIBNHAJFJUQSRA-YNNPMVKQSA-N;InChIKey=XEYBRNLFEZDVAW-ARSRFYASSA-N;InChIKey=BHMBVRSPMRCCGG-OUTUXVNYSA-N;InChIKey=KAQKFAOMNZTLHT-OZUDYXHBSA-N;InChIKey=DSNBHJFQCNUKMA-SCKDECHMSA-N;InChIKey=VXPBDCBTMSKCKZ-XQHNHVHJSA-N;InChIKey=CUJMXIQZWPZMNQ-XYYGWQPLSA-N;InChIKey=PTJFJXLGRSTECQ-PSPARDEHSA-N;InChIKey=LOLJEILMPWPILA-AMFHKTBMSA-N;InChIKey=IXAQOQZEOGMIQS-SSQFXEBMSA-N;InChIKey=UXVRTOKOJOMENI-WLPVFMORSA-N;InChIKey=SAKGBZWJAIABSY-SAMSIYEGSA-N;NA;InChIKey=WJWAORNTZNRHBP-LBONXFAWSA-N;InChIKey=MLLWPVVMXGUOHD-QNUMDXCLSA-N;NA;NA 354.2338 29 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 354.2479_19 1245170.7 724699.6 583680.9 1381606.5 765243.7 2200204.6 1587730.6 1230722 2972536.5 7073128.5 1536490.5 1956771.1 1387412.7 641116.5 1083262.9 1008263.9 744605 692384.1 3010894.1 1401992.1 2322514.4 3765354.7 1002473.3 756958.9 851221.2 669622.5 671155.6 1467576.3 3267479 981041.9 799265.4 1092758 2436352.3 2060439.6 1043203.4 2220835.9 620307.5 1004082.6 681537.9 2244045.9 1818272.8 2542616.1 1357417 1355511.4 7809341.6 2343836.2 1055422 809837.2 567802.1 614936.8 587312.8 2973902.8 2426598.6 33201.2 2084273.2 443506.3 1024570.4 1942623 2610145.8 1486638.1 429797.7 2284778.2 181750.6 1102224.5 455520.3 2510209.1 1122229.6 1156928.9 3673472.1 3757631.3 1465073.1 419313.5 1882888.3 5414095.4 44128.9 0 498847.2 1633201.1 410779.8 1492009.9 2768674.3 668233.4 1987191.8 198933.3 2577462.8 1497026.5 1601934.2 1960879.9 1440998.2 3964366.3 1388933.2 2695370.7 452045.8 4970845.1 136772.5 427829 676909.5 0 81797.1 2572561.5 768117.3 0 0 2644864.7 1485388.7 1374957.9 1802128.2 385387.7 1990093.1 1369136 1626047.7 589730.7 1858746.5 1240430.4 778946.3 1672205.6 2823028.3 1396189.1 572496.4 2051643 269702.8 3477080.6 1908089.7 35768.3 3870618.7 1926754.6 1534079.9 276379.4 215695.8 1456768.6 606118 6694102.6 5031359.1 667839.9 108118.1 2219499.5 2469313.4 2874638.7 2656508.9 2544975.8 1084787.8 1535308 243657.2 2131832 1294487.7 1466431.3 1618736.7 0 4374228 2013156.8 170920.1 52701.9 702150 502311.2 3407917.5 400127.6 214223.4 1684930.6 2155476.5 485041.6 583352.5 1111203.9 573239.2 3218676.8 2094823 4588802.2 3633022.6 2917045.5 272544 939041.4 2436652.1 898828.1 772467.1 5201525.4 203628.4 1009133.3 311310.6 473956.8 5298306.4 928445.3 305769.2 3502728 2573347.4 1319733.6 1223159.7 1675822.8 2479754.5 1429424.7 4306493.5 924578.1 1208243.2 1435301.3 844156.9 1306407.2 1750540.9 1265054.6 157043.7 247654.9 2414803.7 4584297.3 66714 1478752.9 1826185 676302.8 2542852.3 1872656.7 2148094.3 1272186.6 2615848.8 200799.8 640357.2 1384797.7 4357394.1 214240.4 643734.9 1857777.2 4324687.7 4073099.4 610199 3290880.4 1389000.7 1923325.1 0 86005.6 204067.5 1757219.4 4721547.5 1395932.9 454276 931983.8 3606306.8 739331.7 1502867.4 367638.4 968972.8 1359505.4 2384704 3324803.1 312164.7 1312497.9 212904.8 774487.9 2387771.9 68588 93802.1 3670994.9 647378.1 354.2479_19 C17710;C17991 Sannamycin A;Istamycin A;Istamycin B M+H-2H2O;M+H-2H2O Multiple NA;NA 354.2479 19 4;4 354.2664_19.4 8384182.4 28068121.5 26611248.6 26257938.1 8792224.2 8077474.4 7563934 8378941 9203989.3 11632833.4 55304991.2 10196943 10210497.2 9183044.1 9029067.9 8455571 9031800.4 8993070.2 27307949.6 12024700.1 14038645.9 10132117.3 6737877.1 25100493.6 9036933.4 26308832.2 26010573.5 19032404.2 9019087.1 58395499.9 10670928.5 7328149 29194998.6 12158928.5 7562601.6 25723072.8 24866499.7 9945234.6 8001020.5 9093819.2 5613039.3 9593246.7 10742644.8 8676662.7 9802573.2 5710806 11116103.3 7403011.1 24864809.2 23067407 29741581.5 37590746.9 32959618.9 35314574.1 8469631.1 6642365.1 11621282.7 12726305.9 9007739.4 10714156 6415179.7 30140845.8 7170555.5 7518900.7 7493156.8 13043221.3 6234631.9 8779396.2 8988552.2 11106153.9 31209197.5 8498450.3 7437042.5 10930967.3 32987718.2 33564519.4 3149998.9 8538037.4 10299401.1 11625818.4 22522520.7 7591015.8 7192157.9 9394910.9 10027072.8 5870179.7 10159216.7 9438188.5 9221978.3 10188886.3 5681928.5 32257302.7 9267046.5 8365697.7 10597410.7 10620631.2 9837025.8 32654349.8 34244926.7 40914788.8 41104345 30853277.3 30754295.8 8786498.3 14119436.5 10723205.8 9367701 10451782 12560655.9 8410789 9200432.4 6372076.9 9303490.1 5782402.5 38685694 7976324 27303724.4 33390443.1 9281622.1 11029247.5 5704197.7 34327254.7 10194930.1 29993767.9 8627847.8 9521109.3 1799152.6 7884261.1 27001438.8 9565126.4 6896210.2 14983458.5 8451422.1 8281666.5 10981288.9 14543773.3 8669070 26254018.4 5882196.4 9673774.3 7654604 9902146.5 5044483.7 4682372.4 8173375.2 8677063.7 31126349.9 31393532.3 40302060.7 42797478.5 43359493.7 28424195.4 7396504.1 25510383.1 1979863.8 7186144.3 11126955.6 7414445.8 9286052.6 8945786 8930041 7048350.6 17711296.1 13200551.3 38830918.9 7700495.3 10031537.3 11850251.2 24117663.7 9169878 11404822.5 8266988.5 8171363.2 41616424.8 27760548.9 26540322 24453105.6 6725872 10943157.3 9068992 6616215.4 7850766.8 10276532.8 12714429.2 8845267.5 9458534.4 8911390.1 10246211.9 6282723.5 11420391.5 5789499.8 7771642.3 8508024.8 10981160.7 12347880.2 9017371.8 29336868.4 23004107.6 42272274.9 41056778.7 33812348.3 30029384.4 10904783.1 9301743.9 7423139.5 10921636.7 6542348 9264943.8 7730551.4 27463523.7 8972460.5 9617299.7 9922687.4 8586631.8 10348537.2 8665413.6 12055922.7 9187469.8 10207301.9 7850856.4 13075221.5 8361459.8 33893511.8 31434626.8 8702479 5915003.1 41364479.3 8732181.5 11441493.2 9097183.2 12055907 8881311.7 11328921.4 9494289.5 2495626.9 10111012.9 8943006 5760585 42469448.2 10874377.8 7614918.8 12688708.3 8901498.2 32514995.6 28421106.1 40045191.4 9485739.9 354.2664_19.4 C07055 Isopropamide M+H Unique InChIKey=JTPUMZTWMWIVPA-UHFFFAOYSA-O 354.2664 19.4 3 354.285_275 27211051.6 7576446.7 3187566.3 2460001.8 3186966.9 2492694.7 3203305.3 3557098.7 3407929.4 2767929.5 2173218.7 2709216.6 2171158.4 2845428.5 2506694.2 2355059.8 2433592.7 2553204.5 2903968.7 3655851.9 2176581.5 2511808.1 3674098.5 1977990.7 2701579.4 2328215.9 3677394.8 2953418.2 2299038.1 2747581 2367404.7 2362296.5 1731816.8 3879031.2 2040674.3 2951326.2 4023308.8 3920609.6 2914844.3 2950415 2408418.3 3047340.7 3997577.2 3448091.5 3506419.2 3084484.9 2819515.8 3369807.5 2304881 2749765.7 2699432.6 5423879 4136955.5 5845753.6 3412759.3 7576999.4 0 2687605.2 2808412.3 89908 2534138.3 0 0 2439566.2 1163857.2 1782127.2 5356043.1 6433460.4 170243.4 3661589.6 6365947 3676128.5 0 2648778.9 1244678.3 0 4017772.9 6349035.6 7516445.1 4423246 4476376.4 3385534 5370233.2 2326588.4 3812377.7 0 1967420.8 2524440.3 5166851.7 4348474 4062592.9 5878204.3 3352050.5 7180459.9 2060739.5 7405187.6 2681987.2 2686570.3 445387.6 6515781.2 4512605.6 4170734.3 6815901.4 5537759.5 7387365.6 10462894.9 1124622.8 3114667.7 2688621.7 1388322.8 1779145.6 3681847.6 0 4740052.7 1281899.7 1294260.1 2582393.3 1508209.4 3615220 175035.1 2369121.1 3454039.3 3821520.2 2524344.6 4606516.4 433122.4 5399958.9 0 2380236.2 4153007.1 0 0 5058137.1 2971838.5 2623400 1651769.6 774479 5910261.6 1067425.3 903435.3 4431455.2 4836812.1 6128935.2 4173866.3 2746550.2 7345196 2113473.3 7666544.7 4679422.9 4666989.7 5508495.8 5896409.5 5612457 5094124.5 1078580.3 0 2667700.1 3308418.1 7922945.9 799890.3 409594.6 0 463491.2 3171108.8 5691197.6 4675852.4 1120004.7 4931381.5 0 4494602 291052.6 501056.4 5423595.2 4057424.3 2841056.3 0 5423407.9 3826396.9 5126831.1 3013992.2 6799911.6 3867733 2999619.4 5204292.4 6498912.4 810452.7 1294664.6 266415.2 677893 1669227.2 4417827.2 929472.6 7825476.9 5797771.8 3657514.7 3193395.1 2504302.1 7614265.6 3724342.6 1033010.8 4070119.4 3565505.4 1454394.2 920887.4 1469754.5 3950053.6 0 4711332.8 1378659.9 0 2973409.9 3042843.2 9590402.7 3191631.7 6731805.2 2039555.8 6797788.4 4242183.2 0 2456243.5 3168978.3 4609320.9 5843923 6076328.6 3850177.5 1261853.3 5481133.7 0 2197150.2 4988425.6 4151343.2 5449909.8 2841660.6 4252863.1 2149877.6 0 3434292.2 1813298.8 3458329.6 7377539.4 4489793.2 8670993.4 0 9778964.8 953309 1673603.3 4608813.1 354.285_275 - - - - - 354.285 275 4 354.3005_18.1 1262259.2 87743.2 0 6129.6 2841421.4 2792384.8 552244.7 3070046.7 2358180.7 5342005 2023139.4 1246901.2 2424663.1 20496.6 2337325.9 1815929.7 2911519.4 2527945.6 2755919 4514811.3 4479550.1 3917061.6 793561.6 3687321.8 2762213.2 0 0 308583.3 4297892.9 763063.9 2924194.7 2839743.9 1677756.9 4019085.8 1690075.8 28509.2 4586968.5 173877.5 2452320.8 5605777.6 0 1055594.7 4379953.2 3550206.9 3772134.6 1902930.3 2775496 3521984.9 0 0 9312.1 402494.1 434692.6 435540.3 2319198.1 2642736.8 2928000.2 3858754.6 445134.2 2887779.3 2193315.5 3961064.9 612300 451815.7 2167861.9 4415806.5 1675277.9 453573 4106725.3 4373289.8 2255355.4 2524487.6 2437203.6 4253660.1 0 0 1173112.4 2593429.3 5011664.4 1895253.6 1935974.3 718482.7 451753.3 2083806.2 2008082 755848.9 2197006 874488.3 1748909.8 2186734.3 551182.4 5083356.1 1187991.2 1084805.5 915737.7 5864179 5030766.2 460475.5 452577.4 0 0 0 0 163122.1 3734724.1 2767859.6 3912383.6 2960614.2 5738541.6 2636793.5 2609274.4 2881035.4 3688674.1 1178303 3801163.6 170250.9 3323447.1 2297738.6 3465093.9 2692776.6 176794 4339588.1 4429449.7 0 2408258.2 5543825.6 1199197.8 2500753.9 1160695 2307845.8 285025.7 742342.5 3822691.7 3465992.7 151365.7 150396.3 2893568.8 194681 2585484 5224737.7 1827154.2 2388444.8 162309.7 165772.3 3555640.6 3975172 0 510920.4 0 0 159396.3 195693 933489.8 199089.4 210976.6 205435.9 2072302.4 2385596.6 1673138.7 2345087.4 2983847.1 2132151.7 2720264.4 4474755.4 2939171.9 1947727.5 1644490.7 3405854.8 1452851.7 3475340 2210553 2144815.8 1639411.5 454034.9 240094.7 2323582.4 5416123.6 848966.6 4516195.5 3263231.9 950976.7 1378304.1 2990834.4 3528777 4801009.9 3139196.3 2500013.7 2833919.6 223722.2 3095986.4 1301835.9 1087659.2 5706323.4 5986077.2 4028620.6 2072141.3 0 201749.5 221093 0 0 0 4085983.8 1351655 2080724.5 4125202 2290451.4 332814.3 1599961 0 2961553 3759993.4 2637800.2 2709469.5 2881200.2 2503693 4564843.5 2984664.6 912515.3 3410476.9 5479964.8 3237182.9 0 0 2417665.2 3266025.4 1251542.8 2706962.6 2783651.9 774673.9 4109258.4 1091769.4 2694700.2 2775627.1 697310.7 3293087.8 303848.9 3678925 160001.9 2698877.9 215084.3 5983323.1 2872801.5 0 0 0 0 354.3005_18.1 - - - - - 354.3005 18.1 4 354.3366_20.5 7259661.3 15704664.3 0 1045157.1 19188080.2 5574436.9 0 0 0 0 0 0 0 20707906.6 0 0 0 5089794.5 0 0 0 0 0 184659.9 0 0 0 0 0 2403.3 0 0 0 918898.3 0 0 0 2974299.7 4996642 0 8608205.1 0 0 0 0 0 844673.2 7202381.4 0 0 0 0 0 0 0 12637.3 8066937.6 6145178.9 28016101.5 40824.9 0 0 0 0 0 0 0 0 2022726.2 42114.8 535854.2 0 0 0 0 0 1121203.4 46815.1 3628905.9 3126847.1 20394353 4487062.8 3479451.3 0 0 0 0 0 0 143199.2 948820.5 0 0 0 0 0 2425389.7 0 0 0 594465.6 0 0 598253.1 709448 640489.8 724257.4 2266469.2 675022.1 623940.3 674309.7 642708.3 660111 654900.2 667751.7 671453.1 662398.6 677315.5 696786.6 643402.4 722103.4 611903.1 657757.2 686539.9 1139835.8 607454.2 641338.7 668726.2 754117.9 655247.2 713713.8 1472333.1 664179 641978.4 1701813.1 1637831.6 812499.5 712072.2 686252.2 621691.1 648209.1 895905.4 676455.6 648301.2 688589.9 709360.9 32024572 33132680.7 0 0 9397485.7 15138457.8 1688934.8 4256115.2 0 1268428.4 0 0 0 0 0 0 0 1130323.6 0 0 0 0 1566006.2 0 0 1258941.3 0 0 0 0 0 0 0 15576504.8 0 0 0 0 0 0 0 0 0 0 0 0 0 91333.3 0 0 25861893.2 23217252.2 0 675917.2 0 0 0 1091019.7 6616254.2 0 0 0 0 0 13261323.5 0 0 836641 0 0 0 0 0 0 0 0 28252148.4 26011515 0 0 0 0 0 1381106.9 0 0 7699245.9 0 0 0 0 0 0 0 169428.6 3741517.2 0 5514478.7 2561970.7 0 2532843 354.3366_20.5 C00400;C00553;C01607;C06425;C09849;C11386;C12307;C16533 (-)-Menthol;L-Menthol;()-Neomenthol;Phytanate;Phytanic acid;371115-Tetramethylhexadecanoic acid;Icosanoic acid;Eicosanoic acid;Arachidic acid;beta-Citronellol;(R)-()-Citronellol;(-)-Citronellol;Decanal;1-Decanal;1316-Docosadienoic acid;(13Z16Z)-Docosa-1316-dienoic acid 2M+ACN+H;2M+ACN+H;M+ACN+H;M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;M+NH4 Multiple InChIKey=NOOLISFMXDJSKH-KXUCPTDWSA-N;InChIKey=NOOLISFMXDJSKH-UTLUCORTSA-N;InChIKey=RLCKHJSFHOZMDR-UHFFFAOYSA-N;InChIKey=VKOBVWXKNCXXDE-UHFFFAOYSA-N;InChIKey=QMVPMAAFGQKVCJ-SNVBAGLBSA-N;InChIKey=QMVPMAAFGQKVCJ-JTQLQIEISA-N;InChIKey=KSMVZQYAVGTKIV-UHFFFAOYSA-N;NA 354.3366 20.5 4;4;4;4;4;4;4;4 354.356_23.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1722058 0 0 0 0 0 0 0 0 0 0 0 854745 0 12682.1 0 0 0 0 0 0 0 0 0 0 0 0 0 1188769.5 0 207433.1 2020285.5 0 0 0 0 0 0 0 0 156600.4 0 258439.7 271645.3 0 0 340514.5 383901.9 0 0 0 312614.4 0 0 409550.1 0 0 308476.3 0 239152.9 173580.4 0 362517.9 0 0 417042.5 0 0 0 0 252108 0 0 0 98366.3 9445089.7 0 0 0 0 0 0 0 278613.5 0 3678313.5 0 0 0 0 0 0 0 829224 2499730.6 0 0 0 631251.6 197374 1270872.6 0 821541.3 0 0 0 0 0 0 0 0 362647.3 413226.5 0 58850.9 0 0 0 303180.5 0 944970.2 0 0 185102.5 0 0 0 195348 0 0 0 0 0 0 0 1728933.8 0 0 0 0 0 0 0 139662.1 0 0 0 0 669823.7 0 0 0 0 0 892559.6 1502808 0 0 112741.4 0 0 0 0 347668.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 105756 0 0 0 72584 0 0 0 0 0 542941.8 16464.7 0 232542 0 0 629154.6 1039531.4 0 0 0 0 0 0 1029920.8 0 0 0 3255471.3 0 0 0 0 0 1416298.2 0 0 0 0 0 0 0 0 0 0 354.356_23.5 - - - - - 354.356 23.5 4 354.7496_52.3 4905880.4 20418549.2 12659109.7 3820652.5 3497862.1 4303574.3 5237889.7 17620801.1 7977858.9 2617268.8 8835753.5 9711519.9 6553083.9 3817211.2 3403254.8 5655229.5 3105624 13654587.9 19763374 3858827.6 8226516.8 8861088.6 21888670.6 5099099.3 9495493.9 12450440 687858.2 11563027.8 7084089.5 9091510.7 4875300.9 2049617 6013703.3 10151836.2 4844835.1 11264402.1 14754761.2 3537070.4 5308865.2 5572330.3 8731149.3 3069064.4 5941965.1 13880947.2 11032777.6 7875576.2 4370608.6 3134901.8 16893927.8 13139430.4 23726187.9 23764910.7 0 0 8394829.3 5940538.2 4983555.3 8648100.2 16944664.4 7100479.4 7720101.5 11787890.1 4954859.8 9367928.7 6929172.3 12670280.7 9314810.4 14319150.4 7254801.2 6983288.1 8666202.1 6028995.2 13296682.2 4955387 7359206 1803282.3 10001550.5 8783063.9 8754703 8398008.1 7047017.1 11710400.2 949517 831500.5 7163445.2 17428843.3 1824917.3 12315883.4 11400294.1 4718893.6 2866339.7 7074947.4 11304479.5 2240658.1 1713210.6 1637353 9723213.3 11236317.8 11061571 25431908.3 24937560.7 6206868.5 11145429.1 7788686.6 6551431.8 8833107.4 9825397.5 8617911.8 12033458.7 7080008.3 4600198.7 9987589.3 8566107.7 7438157.8 6605328.3 9412691.1 10305307.4 10202583.9 3703180.1 5182253.8 7304057.2 7650466.8 8988783.2 18076272.7 6548944.5 2839822.5 1466972 8394062.1 9272599.2 4502578.1 9028735.2 6260528.3 5216056.6 7021546.1 3225482.8 9188951.5 6111930.6 0 8014836.3 5603851.5 9017695.9 3816091.6 5103213 5380374.3 4411363.3 5965655.9 10709171.4 1524598.3 33487121.8 22680308.9 10328266.1 9691906.1 14695803.6 4510594.2 3984696.6 5217920.4 4900307.7 9339041 8521659.3 11889716.8 4541150.5 10682009.2 10532395.8 6740269.1 7603427.5 3639710.9 7966722.7 3264730.6 22463577.2 7652181.5 6950859.2 5261937.3 5554991.3 8639404.8 2761183.2 2901668 6826092.7 5181673.5 6005530 6700367.9 9120367.2 13597863.9 3603295.7 5730418.8 8363219.4 12387551.1 8970329.2 4547316.4 4408319.2 4073380.2 5479302.3 6358755.6 5950624.6 7522916.5 7710046.7 5206976 8268855.6 0 32383167.1 24518752 12064090.5 13721191.5 4288020.7 4070422.9 15587639.6 5795288.3 6801761.9 8037675.6 5905493.2 6205583.1 4754938 5962499.6 7952866.3 5358629.2 6143215.4 3719781.1 3821271.8 7788313.1 7895373.6 4406780.4 5585986.6 13622153.4 12863064.9 15982779.1 8050537.9 4072756.2 23876507.8 5547285.3 4151480.7 8369783.5 3241844.6 10183813 3602638.1 5246751.3 0 5813525.2 4982781.7 6345546 8041921.7 7028388.1 4503803.8 5643473.4 2945537.3 21199957.9 13758526 21717108.3 4622840.8 354.7496_52.3 - - - - - 354.7496 52.3 4 354.8947_63.8 18810746.2 16624859.9 14576792.1 14226109.1 22803919.7 28975783.2 22291732.9 21082275.4 21433748.4 24406032 24881310.4 26614088.6 22746739.8 25097773 24239618.2 24736081 26586732.4 26622543.8 28208452.1 22488638.2 23738190.3 24141866.9 23619808.7 27830319.4 26133720.9 16521448.6 17751429.1 21892801.2 23511234.2 25252595.2 23621362.6 27560342.3 27391446.5 25739622.5 23583091.2 24945380.3 27675487.1 27865117.1 22451830 26563572.4 26500604.1 30631274.9 25543812.6 25325493.1 24798461.6 22500041.9 24738911 23302061.4 18725739.3 15349536.5 9622568.2 11649604 16602024.9 18947272 21732316.1 29262822.5 24245223.5 28101744.7 28579841 21720151.4 24418718.1 24472779.4 24317627.7 24874477.4 22435666.7 25499014.2 23532605.1 24440007.1 26916509.7 26505963.7 22801924.8 26212271.1 27905881 25830314.4 20569344.4 14696787.5 25259511.7 27657374.1 23204916.5 23756100.4 23973806.8 23459471.4 24171577.4 24452785.3 25046612.6 22948500.1 22845327.9 24693492.8 25623929.9 25582767 27596128.1 23925950.3 16787515.3 32636153.5 24277934.4 21219082.3 21852158 14599353.2 18173943.9 12630565.3 11995888.8 15476992 14053035.6 22430403.7 22709364.7 21674329.4 22965575.4 23404243 25076581.8 26130366 25119413 27593357 25760953.4 22900902.8 27402699.1 25183340.5 26825166.2 25862078.4 24347782.7 23756541.3 21872458.8 26552097.5 25421287.1 18951404 26373217.3 24965471.6 18734676.5 24844037.2 24490450.2 23964637.1 25720536.3 28182176.3 27304271.5 28014746.4 23688455.6 25517401.9 26348521.9 10950549 24274188.1 24042838.6 23654052.2 22939452.8 23756080.7 23134829.1 27843678 23325711.8 18699384.4 13610697.4 14838657 12920306.5 21593025.1 18758414.4 20241529 26109000.8 21344453.4 28308576.7 25526459.7 24742317.9 22548880.3 26116281.1 27389621.2 24588988.8 24336778.8 25174745.2 28225102.5 30612123.8 25890903.3 26040539.7 23882307.8 21590281.8 25216459 26936421.6 23949816 18604579.4 8407737 24180795.3 24849404.5 24671478 23446279.5 23838273.1 27703117.3 23227167.9 23875787.3 24013885.4 24053048.4 21224383.6 25500170.2 24642978.8 23330511.8 24779748.9 23521833.4 21083526.2 20189477 25088278.8 25223418 23067304.4 18848490.5 19509371.8 9368994.4 15390625.8 14263062.6 17898607.8 22448568.3 30879394.3 25202873.5 26833234.4 22947446.1 27219460.7 21944222.2 23977081.6 17857831.2 26551342.6 26318561.8 23554833.6 27524362.3 24526621.1 25364954.2 25272612.6 24078396.5 24643918.7 25647865.1 26944233.9 14328460.4 17441087.8 25415564.9 24465730.3 26718589 24302743 23518114.1 22856293.7 25988145.6 18537247.8 26309196.8 25021276.8 15073312 25547301.5 26086302.6 24382367.5 27473435.4 26777788.6 25011989.1 25647581.7 22791472.3 19743103.4 16044004.1 14074295.2 21459402 354.8947_63.8 C07967;C18451 Bithionol;Tetradifon M+H;M+H Multiple NA;NA 354.8947 63.8 3;3 354.9121_59.6 1673912.8 5315597.3 7103808.4 7014526.6 0 0 1989658 1650999.8 12209442.6 1783385.7 2077589.6 1374835.6 2332663.8 2393861.8 1263081.1 1458113.3 2236321.3 1141390.9 1007552.7 1317326.9 1258764.6 1357403.2 843881.5 2600579.5 1506249.8 8222136.7 8047969.5 3144545.4 0 0 2307632.5 3841341.6 0 1832364.7 0 2114098.7 0 0 1171559.2 2729404.2 0 2569505.3 2077289.9 2744215.5 0 3787032 0 0 7750833.5 10765107.8 2564932.3 3178578 8662307.7 6672982.8 0 0 0 0 0 1761298 0 0 0 1073513.6 0 0 0 1387785.2 0 0 0 0 0 0 6723982.3 8515521.6 2031907.1 3215807.5 0 0 557132 0 0 0 0 0 873151.3 0 1580752.2 1044491.8 0 651718.6 2399970.4 0 0 0 504268.3 7024182.6 6436152.4 2659547.2 2972554.8 8231615.3 6542108 0 0 0 0 0 0 0 0 0 0 0 0 1140459.6 3405778.9 1131787.2 1907490 1405264.7 2401268.3 0 1603795.5 7842143.7 0 0 342698.6 0 1516645.9 0 0 9400674.4 0 1170301.7 0 2402593.3 1752271.7 125334.8 2185884 2245996.7 1938111.3 0 1573476.5 1664570.8 1685566 0 7518991.9 7411492.4 0 0 6325334.9 6223659.7 0 1339427.3 0 1558509.1 1380547.7 0 0 8814693 0 0 792629.7 0 0 1531585.8 1711822 1303190.2 0 0 1346491.9 1808699.2 1546246 7503270.9 7971016.1 0 0 1291780.7 0 1494638.6 0 1990524.9 1235570.1 0 0 0 0 1392351.9 1308571.8 0 1292397 1216396.2 0 0 0 0 8433069.6 8001974.7 3480409.8 0 7041395.7 6889937.9 0 0 0 417158.2 0 0 0 0 0 0 0 995726.2 314131.1 0 0 0 651084.3 573792.7 0 0 6572765.4 7003313.7 0 0 0 0 0 0 0 2836024.6 0 0 0 0 739612.2 0 0 0 0 0 0 6687411.8 6388557.7 3125636.6 0 354.9121_59.6 - - - - - 354.9121 59.6 4 354.9318_223 0 3265387.7 6425183.8 8808617.2 7854 10653598 3555846.5 3652815.6 3608112.5 4412196.8 4435867 3333412.3 7081229.1 3280657.9 6833347.8 4473465.1 6730615.8 4730421.2 5015687.2 3592521.8 3644341.4 6284253 2674317.1 3424283.9 1566117.9 1988548.7 1833430.7 3369962.5 3632647.9 2421489.4 2328534 4367116.1 8536373.7 8468645.1 2299361.9 3627774.3 2436565 5819779.4 9365175.4 0 3750634.8 3863155.4 4473772.2 6162828.2 5192786 5585996.3 3141464.5 6540668.3 2961759 7372811.1 4334409 0 0 0 2336259.7 1654071.4 0 4810544.9 3538476.3 2314384.3 9800539.8 6303109.7 5856766.2 4956472.1 3680281.5 3773292 7046047.6 5694144.5 10102691.3 1725659.1 1957906.2 6790294.8 6557654.1 7150562.7 3452593.7 0 2181657.8 0 1931016.7 1349057.7 4713952.7 2249702.6 4152336.4 2167754 2167955.1 1668384.8 2398413.8 2045616.2 4277365.7 9212412.2 0 2305516.9 3786601.3 2153430.3 5070580.3 4282017.2 3957954.2 5045243.7 5187541 2234365.6 1845644.5 0 1290718.5 3236078.6 3621160.9 4234082.5 4670502.3 1555393.8 5548923.5 8210728 8511772.5 437040.3 4099656.3 0 2597432.7 4635660 8988175.8 3281433.2 3572628.8 6091060.9 3949690.6 5058434.1 3945996.2 7359188.9 4268805.8 3214784.1 2709279.6 5520169.7 4334774.5 1428610.2 9363169.2 1318682.9 3592862 7205566.3 1160194 1832787.2 3523161.5 2315474.7 2698185.1 3936906.6 4029778.6 5589376 5808674.2 6900276.5 4104396.5 9999718.1 5314379.7 0 3089576.5 1669208.1 2840028.1 2774766.4 1599054.1 4827243.2 771747.5 814880.3 1637863 3844135.6 3830716.9 4693974.4 6868514.7 4174810.7 1035064.8 9927599.5 10027746 2819556 5470496.9 4679475.3 5422305 6819365.2 3788843.9 4527251.2 6919483.8 5696857.5 3988016.5 7105397.2 4254046.3 4606165.3 3174796.4 7231194.4 4978589 3825859.7 9689849.1 2191964.9 3562581.2 2092859.3 3731364 1522465.9 5310151.7 1395363.4 4275144.9 1850115.2 4024621 4626497.1 5133051.4 5794419.4 1027802.9 4832118.8 0 3954593.8 4550162 3461806.4 1274278.1 5954344.5 4350622.7 4027426.4 5516561.1 8566874.9 1178776.5 3489397 1493669.9 0 6176683.7 627793.1 9054283.8 5464076.8 7170360.6 3628275 4121762.2 2941712.4 3433076 8938072.1 0 0 4694986.5 3496522.1 5262889.7 7563941.3 621777.9 5433917.6 3772954.4 6374554.6 0 6228618.4 1768588.4 4062207.4 1501356.2 6012236.3 1775874.2 725341 0 3494537.4 0 4590103 0 3886289.4 4284847.1 354.9318_223 C18404 Profenofos M+H-H2O Unique NA 354.9318 223 4 354.932_158.9 1931300.2 0 0 0 0 0 0 775141.7 0 2018385.5 0 2206401.5 0 0 0 0 0 1632574.2 2384831.5 0 1360791.6 0 0 0 3236300.8 0 2310496.8 0 0 0 0 1912630.3 0 0 0 0 0 0 1236782 1215744.2 0 1284253.5 939050.7 0 2175453.8 0 0 0 0 0 0 1466733.9 0 713264.2 1273905.7 1455771.8 0 0 0 0 0 1390204.1 1147520.4 3005539.7 2111418.8 2304733.2 0 0 0 1628862.1 1380837.7 0 0 0 367358.6 0 1567645.5 1240491.2 2091948 0 0 1524728.4 1569462.2 2339937.3 1537820.1 1781206.1 1884251.4 2076015.8 0 897150.3 1618382.5 1229596.7 2746719.9 2719402.1 2195097.6 2116606.1 1097465.5 1612689.4 0 412379.7 459258.3 961841.2 1010968.3 1893791.1 1897162.9 2030740.3 1587197.8 1672228.3 1448845.4 0 0 0 1132288.4 1553289.3 2551218.1 1834899.9 0 0 0 2287511.2 403642.1 0 1498791.3 0 2192485.1 636337.7 2014134.5 1106982.2 0 0 0 0 0 1598441.4 1871514.6 2653423.1 0 2366455.6 0 0 0 2651165.3 0 592166.6 1311265.9 0 0 1079391.8 2086783.5 1197089.2 1977528 0 1861212.5 0 0 0 1580815.3 0 0 2072310.7 0 496350 0 0 0 2275582.6 2364553.8 0 1847992.5 0 0 1968853.1 0 0 1689109.1 2260468.7 894038.4 2386836 0 0 2551282.6 0 174828.6 896399.1 0 2191338.5 0 2150419.4 1738458.5 2208046.5 1060942.1 1911840.2 1978438.9 1134006.7 1133160.7 1626060.2 0 0 933691.7 2568934.8 1520345.8 0 1476280.9 0 0 2086159.4 0 2736837.4 1712211.5 1070635.9 1773644.3 1383866.9 2325877.3 1972728 0 1837151.8 0 0 1965194.5 1007367.2 0 0 0 2220372.9 0 0 0 0 1944101.8 0 1257830.9 0 1104248.3 0 2682277.5 1223264 1551260.7 0 1316177.8 1085454.7 1393163 0 1802172.5 1182753.3 1156160.7 0 0 354.932_158.9 C18404 Profenofos M+H-H2O Unique NA 354.932 158.9 4 354.9321_18.3 1235691.6 585905.7 587079.1 513025.7 540537.2 526259.4 628092.4 612710.3 540038.1 534153.7 551344.1 555186.9 559493.1 528526 550478.1 535401.7 550176.7 516705.2 537497.6 536937.2 534256.2 514252.6 511395.2 495236.2 512594.8 478372.5 444174.5 471249.5 488167.8 483982 477334.7 476841.9 476738.5 473649.3 486349.7 466876.3 464347.3 482594.1 525931 506191 488776.9 506101.5 489777.1 518010.6 530187.3 480159.4 493338.6 483848.1 471275.1 454755.9 440660.5 578469.4 319126.1 261246.9 309944.6 343990.3 498572.3 437271.9 480657.5 544861 600231.8 543593.8 577540.6 582992.3 597279.6 493458.3 611346.7 586106.9 640887 593995 606510.1 524020 474142.4 605657.5 472887.8 224501.4 420126.8 477688.6 417360.8 496991.9 488591.2 463673.5 458988.7 508560.4 554213.6 496373.1 572511.6 583058.2 528394.9 743215.7 435948.9 561261.2 553492.4 599556.5 540391.8 496238.8 578510.5 495771.8 340237.8 312588 300514.4 300251.8 172771.2 310243.9 363200.7 447494.6 454423.2 424720.5 441885.3 563678.5 563920.8 558380.5 511505.8 508573.6 475573.1 547487.6 568207.7 546866.5 571724.1 531150 533045.6 496414.7 544492.1 333411.9 465787 478406 594378.2 552272.4 538378.2 612832.5 544484.9 501777.5 462842 586218.2 592777 521978.3 506586 737728.8 615351.5 613345 545060 636496.8 604463.1 623792.2 571428.6 526304.9 508894 387067.7 312871.1 307451.1 428985.9 471829.2 495952 540116.3 421980.7 427170.8 538929.4 463016 691535.2 668302.7 560165 469797.4 569708 595159.2 451234.9 547240.7 599596.8 607729.4 624915.8 545864.1 461740.6 515990.7 579713.5 419597.6 333756.1 481138.7 504279.3 513597.1 456195.3 409472 352650.6 478005.3 495816.4 428448.9 490612.5 406447 447998 539086.5 465503.7 413724.7 697478.9 561801.7 559097.6 546298.4 577790.8 624162.2 345405.6 564464.8 255903.4 567444.2 322743.4 289507.9 454092.6 577440.9 558647.6 528812.4 582395.2 472864.6 531473.7 425613.2 482958.1 570036.3 515005.7 606281.6 598153.9 513433.4 444182.9 657229.6 668953.6 694431.4 469826.6 474915.1 523893.9 478085.1 402845.6 433547.3 431398.2 513522.1 555971.4 388604.4 441258.4 470184.4 658860.7 445572.6 621714.3 504062.4 440080.8 459119.5 373183.3 526857.6 541476.1 305586.9 383406.4 476582.5 384421.6 484234.3 395822.9 354.9321_18.3 C18404 Profenofos M+H-H2O Unique NA 354.9321 18.3 4 354.9415_51.8 2175472.9 1418872.7 696412 671646.3 4865346 3934427.5 2483900 1531493.3 4099669.3 1501973.1 1795892 5031189.3 4152875.7 5338867.9 3032642 2318093.3 3148038.1 4501182.4 3415348.3 4597109.3 3094436.1 4288297 3611789 5192666.7 2361616.2 1218058 3646409.5 2268869.7 4698081.2 2178669.6 3393782.6 6172509.6 1281624.2 7785208.6 5403782.1 3613379.3 1957757.6 6399479.7 2545480.9 2243951.8 4108772.9 4007080.1 2452251.9 6983440 6731929.1 2355433.5 6355342.4 2522538.7 1069444.4 2656983.3 1612336.5 2004484.8 3333127.4 1363145.8 2372060.7 3211167.8 2057933.8 2265567.6 4794818.7 2460422.2 7548869 3946833.2 3647150.3 3113648.6 3745123.9 4179658.7 5614971.1 2077140.7 3966423.6 6020633.1 4042547.2 2913482 1215916.5 2082030.8 1412169.2 0 2210916 2153265.6 1486331.2 6797274.2 1515580.8 4673001.7 6578269 4136585.6 2859616.7 2759511.8 2423432.9 5368733.1 3141128.9 2272575.6 4860135.2 3160017 2996963.7 2822631.1 5401991.2 1840156.3 6340187 1754216.5 1330310.7 2046567.5 2300918 1919225 1928208.4 2160802.1 2302642.5 1930955.1 3998792.4 2250245.1 2442368.4 2978832.2 4734625.7 2318384.4 2677164.6 2927010 2578681.8 3580868.8 2551101 3059517.4 2672452.1 2646999.1 3620762.6 3263652.7 3550874.1 2238334.9 3622840.3 2937181.3 13672840.7 3145527.1 4459488.1 3156136.2 2815115 4078541.2 4126560.2 3394539.6 4598401.6 2631921.2 4003220.8 0 3430724 5651025.7 7048908 3959254.9 3096268.8 3700407.3 4790348.7 4650588 2615252 2675506 2982191.3 4259286 3308987.8 1023017.9 2438472.1 2173354.1 5783352.4 4404414.8 3513788.8 6269451.2 2827893.2 3809338.3 5463096.4 5720251 2060282.9 1975350.3 3659876.4 9425418.8 4475344.2 3383683.7 2092869.2 3399174.9 4385797.7 3984798.4 2352723.8 2061136.2 1071435.9 2662708.7 2368374.2 8093418.9 5225539.3 2750055.5 1934339.6 4451934.4 3242171.1 1916610.8 3322663.2 2384156.6 4284261.1 3533813.3 2611466.3 4642775 8675470 2657825.1 3889302 3841263.5 2064890.8 2784189.1 2876782.2 2650362.8 1858954.7 2313219.2 1662924.7 1746064.5 3245319 2626459.6 2463763.8 3437285 2500513.5 4506008.4 4514003 2435435.3 1630051.3 2336890.1 3514554.1 5005433.5 5513083.5 2849516.5 4277029.5 2038911.9 2100367 2143847.2 3346202.9 2189957.3 1434710.3 1609355 4405346.7 8915087.8 3902164.9 3390357.4 4991485.4 2543846.6 1925372.9 3773139.1 4771065.8 3328727.1 0 7488849.2 1768387.7 4837983 4283118.5 3543553 2856016.6 8290683.5 3117583.3 1780533.8 1823741.7 2826716.6 3001135.3 354.9415_51.8 C00119;C02884;C17086 5-Phospho-alpha-D-ribose 1-diphosphate;5-Phosphoribosyl diphosphate;5-Phosphoribosyl 1-pyrophosphate;PRPP;Ribose triphosphate;D-Ribose 5-triphosphate;Tyrindoxyl sulfate M+H-2H2O;M+H-2H2O;M+NH4 Multiple InChIKey=PQGCEDQWHSBAJP-TXICZTDVSA-N;NA;NA 354.9415 51.8 4;4;4 354.9993_64.4 599769.1 0 0 0 0 0 0 0 0 0 595615.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1968763.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 591506.4 0 3114902.4 0 0 0 0 2451071 3702814.2 3094457.9 0 0 0 0 0 0 0 0 0 0 756316 0 388262.9 0 0 0 0 0 0 1807793.8 2773331.2 2878616.6 292396.1 0 0 0 0 496946.5 0 348442.9 0 0 0 0 0 1001089.7 0 0 0 0 0 0 213904 0 455594.7 0 7563874.5 1624912.3 980113.7 0 0 0 0 0 0 0 0 0 0 0 0 826952.6 0 0 920382.5 0 0 0 0 1652253.5 0 0 0 0 0 0 0 0 0 921756.8 0 0 1302191.3 0 0 2242714.1 0 0 0 0 0 0 2273524.4 2588175.5 0 0 2180186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3924359.7 0 0 0 0 0 0 0 2593388.3 0 0 0 0 0 0 0 2747526.4 0 0 0 0 0 0 0 0 4533990.8 0 0 0 0 0 0 0 0 0 1380413.2 2256715.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1129910.7 2482535.5 2942127.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1790891.6 2245093.3 344930.8 0 354.9993_64.4 C14436 Edifenphos;EDDP;O-Ethyl-SS-diphenyl dithiophosphate M+2Na-H Unique InChIKey=AWZOLILCOUMRDG-UHFFFAOYSA-N 354.9993 64.4 4 355.0453_70.6 3116472.1 3682939.9 5022834.3 4637761.7 3550243 1894588.1 2555984.1 3498765.2 2181580.9 2063551.1 6972187.1 2337969.1 2674593.4 2309837.6 3434864.7 1995547.6 1486415.6 4362202.4 3978423.6 2796307.2 1850217.7 1789441.2 2138033.9 5590086.8 2679034.2 3533590.3 5765824.6 5174118.3 2622206.4 7315266.1 4136275.8 4324919.8 5372154.4 2472231.1 2636302.4 5440249.3 4825837.3 1767002.9 2393051.1 3301868.4 1297269 2041171.4 2019764.9 1952990.5 2260567.8 3188312.5 2420865.8 2249690 6064428.2 3541417.6 3015570.6 3594544.3 3092007.2 3447473.7 2874002.1 3213641.9 1450963.4 539908.3 3855078.3 5125043.5 5018493.5 2967875.3 3593778.5 3724595.4 5218329.3 4768859.2 2354877.2 3093309.3 6926030 4176237.8 5395915.7 2834787.9 1256615.3 1502131.3 5670186 3988831.2 2323979.8 3558747.8 3746227.3 3917993.4 1359798 3218771 5002275.6 2839855.9 4390204.9 1031101.4 3494525.1 981862.6 3618846.7 2758351.4 3654572.2 3663768 3429956.3 2507279.6 2769442.3 2329853.3 3329985.8 7619481.8 2402464.9 3977978.7 3997282.1 4723110.3 4494449.1 2750111.4 3964916.2 3974970 4426892.8 2759427.7 2828763.4 5111305.4 3387675 3931143.3 2186456.4 2750741.6 7260380.8 944369.5 4027904.3 3988979.8 2680825.3 2877987.4 935738 7043950.1 3703458.5 4998781.5 2952605.3 3023889.2 3063978.3 1756597.7 5669454.5 3175599.4 2054226.4 4744919.1 1898199.8 4224923.2 2167594 5314693.9 3659268.7 0 1906168.5 2016286 2635070 966186.8 2788510.9 2078886.2 1644016.7 4163415.4 5598277.1 4427739.5 4655246.5 4364238.7 3918590.3 1289857.9 2497076.7 3300394.8 3063051.2 1864917.9 1013420.7 2195029.3 2081899.2 1683110.6 2497445.5 2673095 2238207.7 2586717.5 5167299.8 2495425.5 1157137.3 2228255 5187233.3 3151583.2 2386534 1960770.7 2731330.1 5577259.7 2314689.2 3181145.9 6326255.1 2014643.6 3124940.3 5150613.3 6451560.9 1593581.2 1823133 2241630.1 4570317.3 4166416.9 3127850.6 3719901.5 4620149.6 3258875.5 2526535.3 5450069.7 3657431.2 4741969.5 3080701.9 3218314.2 7370636.6 4777443.6 3635705.4 4718536.5 4637958.7 4728136.8 4497333.8 3174034.9 6236019.8 4661787.9 4540659.7 1700553.3 3224846.4 4876593.3 3376405.8 2388995.4 3716371.5 2491759.4 7057745.4 3920269.5 2590903.2 4833373.5 1844509.3 3515103 3893629.7 1368164 3511906.2 5879128.9 3986070.4 2919957.7 6065007.8 4768768.3 1243795.9 3327636.1 2590855.6 2302099.9 1275552.7 3339940.1 0 1934072.5 1936431.7 5340707.7 4660308.1 1384635.6 682379.7 1923384.8 2289532.4 3556954.7 4661004.8 3083395.5 3404345.7 355.0453_70.6 C06604 Parathion;OO-Diethyl O-p-nitrophenyl phosphorothioate;Thiophos;DNTP M+ACN+Na Unique InChIKey=LCCNCVORNKJIRZ-UHFFFAOYSA-N 355.0453 70.6 4 355.1096_84 0 978383.8 1171640.3 515946.1 0 467066.9 1540889.6 1194722.2 2000559.9 731486.2 1807612.1 1784765.9 808333.6 0 951933.2 784720.5 0 870926.6 0 0 1306385.3 0 1092009.6 0 2210395.1 0 0 0 0 0 0 1556987 0 891843.4 0 0 0 684883.4 1085932.3 2223515.2 464866.5 818967.5 975802.5 3624128.8 0 0 841235.4 0 588223.9 566467.2 954931.2 1188466.8 699376.4 3528539.4 1324371.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 735313.6 1840750.4 0 0 0 0 0 0 909311.3 0 0 0 2354650.2 1362815.7 815493.5 0 692730.9 1532472.5 0 0 0 1008906.4 662456.3 704936.4 1065525.5 1248198.9 566799.2 429179.6 587187.1 0 0 0 221123.9 1648952.2 0 2912470.2 0 2242720 1049585.8 0 2144508.1 1057251.3 709617.4 556648.2 629544.5 712017.1 0 633683.9 777914.3 2119654.7 532232.3 0 0 568893.4 823506.6 1087292.8 0 870686.3 2344270 1954810.3 1277854.1 1192279.3 0 1435239.2 672995.5 794614.1 984864 2056886 942705 920898.5 1136376.9 1098088.7 1433662.1 2273842.6 1267526.7 2008264.5 285227.7 2177378.5 756272.8 0 1528269.1 929466.4 411945.1 441250.5 732117.7 1328470.9 1536880.3 712648.1 799098.5 3306166.7 886606.4 2518081.5 1848404.2 1042462.3 809220.8 739673.8 2759857.8 922128 927792.4 426244.7 928921.1 725409.5 871837.3 579510.1 0 0 913777.6 1974535.7 907961.9 0 820745.3 812396.7 1041625.7 0 1239453.2 1058920.9 671358.5 1253451 0 881010.4 2181022.4 1322600.8 1385349.6 1314535.6 1329880.1 780898.9 683241.7 1219018.3 0 3453360.7 1039090.4 0 0 0 1314850.3 857753.1 0 1533963.1 0 0 0 0 3104041.7 587436.3 545695.1 0 1593837.1 575827.7 645953.4 1984896.9 2049424.6 0 0 697457.8 0 1013919.4 1578385.2 834812.7 409857.5 0 852526.4 938769.1 1187121.5 1195725.3 1551056.3 1220583.5 1080912.7 736034.9 836323.6 585417.3 1346493.6 773297.8 355.1096_84 C11035 Flumioxazin;S-53482 M+H Unique InChIKey=FOUWCSDKDDHKQP-UHFFFAOYSA-N 355.1096 84 3 355.1634_102.3 1914417.5 0 0 0 690643.8 0 0 0 0 0 0 0 0 265730.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 462074.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 820155.6 716654 724509.8 1508568.8 1269002.1 0 0 792448.3 782209.1 0 0 943977.3 0 365220.8 408139.4 0 1062758.5 960573.9 827281.7 395312.8 995025.6 898701.9 1331147 1158112.1 728306.9 799367.8 1024208.9 665532.2 0 338410.7 0 0 0 544025.8 1621172.2 881107.4 694862.8 722289 1355634.4 1583259.7 636392.9 395213.8 0 0 0 612985.2 0 0 0 0 430788.5 732637.5 0 1098671.6 0 0 2384231 0 0 0 0 0 0 0 0 1747274.6 1016039.4 0 0 0 0 423832.7 0 0 0 620037.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 617881.9 0 0 0 0 0 0 0 0 0 1614189.4 0 0 0 0 0 0 0 0 0 0 569737.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1017079.1 0 0 0 0 0 0 602349.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 460989.9 0 0 754341.2 0 0 668640.4 820300.7 0 0 0 0 0 0 0 0 0 0 0 694445.1 721335.9 0 2439505.5 862312.1 0 0 0 0 0 0 0 0 576338.8 0 0 0 0 0 0 0 0 355.1634_102.3 C17874 Uncaric acid A M+H Unique NA 355.1634 102.3 3 355.2245_19.8 382298.7 198261.8 193320.9 478167.5 0 0 1075486.9 529686.3 813441.3 3368520.7 620010 3143800 622371.2 674958.2 1355335.6 1721642.5 425127.1 675834.6 2647888.9 1105204.8 1879280.8 1529694.1 1329294.4 3020140 0 364918.2 219132.1 0 0 463054.7 539159.1 0 4448486.1 723903.5 252699 4456532.1 4294040.7 688814.7 367146.8 1145835.5 5412849.8 3264552.1 1017605.4 474862.4 3917248.2 0 0 247316.7 240299 374269.2 586411.7 1515884.9 884080.3 320373 0 826463.6 710003.9 1239162.5 0 982521.4 458900 0 967628.1 1191137.2 0 5850214 0 1497173.1 0 777311.6 0 2733832.7 642215.5 0 8407.9 0 0 1610359.6 2408289.7 0 189128.1 2200909.7 1047942.4 554834.2 678101.2 567500.5 2579787.9 1146249.8 0 5817466.4 344315.1 2798419.9 0 2322963.8 105917.5 1265213.6 0 539851.3 0 0 0 0 280287.3 0 4078915.1 1021944.7 727559.7 0 1936693.3 622380.3 810018.3 1087199.6 824224.9 827795.8 6929478.9 441110.8 2760745.9 3971171.6 1486418 706263.2 1216104.2 4838747.2 345862.1 273977 307999.3 1191474.4 444642.1 411750.1 4052626 336297.3 404496.2 495770.9 1179400.1 2395881.4 629405.6 621896.6 343501.8 461841.7 1313241.2 903600.7 996824.4 726244.4 690264.8 0 607715.6 2153883.4 0 0 1121010.4 0 1382503.1 0 0 3326850.3 1147928.8 2205532.6 1310725.3 771939.1 959611 1689168 2097319.4 517324.9 2772728.8 2012138.7 4606811.9 1802170.1 0 1062092.8 3423924.7 2340107.2 1703470.8 3671342.6 1113203.9 2033262.1 0 5548398.2 3816126.4 348466.3 19695.2 3015318.4 1310814.2 870589.9 482042.6 488634.9 345482.7 0 0 715950.2 0 1032177.9 1006066.8 1202292.5 0 0 0 0 0 0 599175.8 1900496.1 143471 192672.2 995931 2627076.9 1403293.6 639615.4 1280184.9 631582 1147024 3368400.5 1984947.8 0 100020.2 694056.6 4643674.9 68900.9 1278655.8 789129.5 840860.5 677255.8 3814296.2 1391994.9 0 3165700.9 0 873085.2 0 2094189.5 1053058.8 1087603.7 538753.8 2485829.8 0 811387 365102.6 574598.3 414312 138751.7 4573635.4 865404.6 160592.1 207395 2297143.9 143157.4 112370.3 0 1244724.4 355.2245_19.8 C04518;C05138;C05485;C06390;C07393;C10324;C10353;C10363;C10383;C13803;C13963;C14554;C14635;C15011;C15022;C15333;C15355;C15384;C15401;C15404;C15405;C18038;C18040 17alpha20alpha-Dihydroxypregn-4-en-3-one;17alpha-Hydroxypregnenolone;21-Hydroxypregnenolone;16-alpha-Hydroxypregnenolone;16alpha-Hydroxypregnenolone;Oxymetholone;Heliotrine;9-Heliotrylheliotridine;Nemorensine;C(16a)-Homo-21-norsenecionan-1116a-dione 1215-epoxy-121520-tetrahydro- (1alpha12R15R)-;Platyphylline;Sarracine;7-Angelyl-9-sarracinylplatynecine;Alphaxalone;Alfaxalone;Mevastatin;Compactin;ML-236B;Deoxycorticosterone acetate;21-Acetoxypregn-4-ene-320-dione;Percotol;16alpha17alpha-Epoxy-20-oxopregn-5-en-3beta-yl acetate;16alpha17alpha-Epoxypregnenolone acetate;11beta17beta-Dihydroxy-6alpha17-dimethylandrost-4-en-3-one;11alpha17beta-Dihydroxy-2alpha17-dimethylandrost-4-en-3-one;3alpha-Hydroxy-5beta-pregn-16-ene-1120-dione 3-acetate;11alpha-Hydroxy-5beta-pregnane-320-dione;12alpha-Hydroxy-5beta-pregnane-320-dione;11beta17beta-Dihydroxy-417-dimethylandrost-4-en-3-one;11beta-Hydroxy-417-dimethyltestosterone;3beta17-Dihydroxy-5alpha-pregnane-1120-dione 3-acetate;17beta-Carbomethoxyandrost-5-en-3beta-ol;3beta-Hydroxyandrost-5-ene-17beta-carboxylic acid methyl ester;7alpha-Hydroxypregnenolone;3beta7alpha-Dihydroxy-5-pregnen-20-one;5alpha-Dihydrodeoxycorticosterone;5alpha-Pregnan-21-ol-320-dione;Allopregnane-21-ol-320-dione M+Na;M+Na;M+Na;M+Na;M+Na;M+ACN+H;M+NH4;M+NH4;M+NH4;M+Na;M+H-2H2O;M+H-H2O;M+H-H2O;M+Na;M+Na;M+H-H2O;M+Na;M+Na;M+Na;M+H-2H2O;M+Na;M+Na;M+Na Multiple InChIKey=MASCESDECGBIBB-HNXXTFFGSA-N;InChIKey=JERGUCIJOXJXHF-TVWVXWENSA-N;InChIKey=MOIQRAOBRXUWGN-WPWXJNKXSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=UEWNVBNIVGLQPG-XQPUQHEBNA-N;InChIKey=USPYDUPOCUYHQL-WFYKWVHMNA-N 355.2245 19.8 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 355.2636_27.5 896085 4804619.6 0 0 0 0 3082213.3 14420578.1 0 0 13586470.6 7535813.1 1991173 416392 0 6744103.7 0 0 0 0 1193168.8 0 3512680.5 2871472.9 0 0 0 0 2301981.3 15829817.9 0 16696004.3 0 0 0 0 0 1957094.4 1179837.6 3936795.7 0 7855638.4 0 0 0 4433967.1 5593640.6 1733564.7 0 0 4072623.4 0 0 0 0 0 0 3757212.2 0 12365978.1 7092442.4 13057694.4 0 1953332 9536989.9 0 2005630.1 0 2057943.9 0 22557191.5 0 2528396.1 3602082.6 0 0 0 0 2258301.3 2445615.9 0 1755389.6 0 0 2000142.4 2807809.7 1985662.2 0 20236927.7 0 6786039.4 0 7797001.8 3415713.9 0 0 3021569.5 0 0 0 0 0 0 7240312.4 11294989 10542579.7 10015832.2 2275569.8 0 0 1620805.2 2370066 0 1909547.2 2176756.2 0 8773557 0 4133424.7 9428236.3 6050436.4 0 3371947.3 0 4586931 0 0 0 0 1462743.4 8713111.3 0 4092801.5 0 11747768.7 0 9709230.1 0 5575131.6 3524135 0 0 4422049.5 1086987.1 2057766.4 865095.6 0 0 0 9054021.1 6066825.6 0 0 4494699.2 0 1710054.3 5377725.6 0 69095.1 0 10084764.8 7300508.4 0 0 11534704.7 0 1873535.8 7489066.8 0 4972008.7 1165440.3 1145339.8 6229515.9 0 0 0 0 0 5318230.3 0 2791572.6 1564837.1 8491601.5 4284289.6 5727031.5 2010685.1 0 3778225.2 0 5037827.7 2702696.8 0 18900378.9 6613526.7 0 1923850.9 0 0 0 4899622.5 0 0 0 0 0 0 11133792.1 9672901.8 3446631.4 0 5239647.2 5644958.8 33668603.6 0 2604363.8 1851817.1 4477035.4 3256783.9 2967285.5 3521887.4 3358934.5 11326102.3 0 0 0 6914346.4 4627315.3 2703444.2 2627479.2 5134495.2 3074392.7 4822032.9 3160698.2 2804070.5 0 0 9796124.2 6163649.4 4173633.1 8742784.9 4064569.9 1427501.8 0 1136215.1 0 0 0 355.2636_27.5 C15057 3-Ethoxyandrosta-35-dien-17beta-ol propanoate M+H-H2O Unique NA 355.2636 27.5 2 355.2844_26.3 70506478.2 101544863.1 90114360.4 82390749.6 155694482.2 168526600.4 123640052.9 160160564.1 170762327.7 189610706.5 117509022.9 173132110.5 163674985.2 170190808.9 161304014.8 183955257.8 151419760.9 193960507 184030233.5 232213615.9 253015392.3 208695199.6 153023390.7 170727679.4 205315393 95797967.6 95470617.7 198895960 200908208.2 122631192 214496290.4 154034365.9 155986718.5 216561755.7 191136577.2 158568933.5 209859738.2 217059480.2 160684936.8 183276920.2 155623026.8 176420844.6 214878010 207849218.5 177477383.9 183254890.3 206561292.8 148016009.5 119336631.8 108392465.3 113235240.2 103168308.6 107503101.7 113190652.6 184454341.4 146192977.1 212543595.3 201662387.8 170520493.2 160154136.8 169229088 203518806.5 142702172.4 203699742.8 154927314.2 225484112.7 134724995.8 159905659 175985083.5 210647788.1 216059231.1 192130984.8 153453337.4 147238997.1 112319935.3 107688041.5 132618842.9 170764859.4 198482688.7 258339907 184513236.2 164763722.2 211691665.5 160116565.3 130422174.4 114582550.4 149853895.1 135895756.1 210416852.2 163807282.4 168787845.7 178824758.7 160194924.3 164921658.6 188539739.1 190293196 295559562.6 105100643.9 102926570.2 98491130.1 103815445.1 101366897.4 103299616.4 157661864.9 289689514.2 194265162.6 164895635.4 164394682.4 185498901.3 196153315.4 157698681.5 161089287.6 154933026 148841415.4 183502728.9 137242472.4 164631475.9 157121215.1 205273833.4 165821601.5 149790360 173675462.7 155985164.1 106920438.9 176788525.6 288780934 144216559.6 165261602.6 183515110.8 168330999.3 149604694.7 166454105.3 150473368.8 165114684.3 204883791.7 253987532.8 178753289.9 59926895.7 161861311.4 163895485.4 152816781.7 174228162.3 149011162.1 147080877 187057648.1 251294205.4 106627042.4 103546932.2 119744296.4 84895747.1 60660123.5 82912163.1 212368004.2 169521932 164718059.7 183470768.9 196521062.5 160387347.1 173054933.2 208353661.7 154563300.5 151185587.2 160000521.1 257022512.4 171986151 232562850.1 200824194 210957042.2 175048463.4 171750090.5 197910062.1 152303389.2 149345588.2 90942012.7 112627978.4 155013054 219058355.8 167707209.6 220385742.1 173270587.5 163105836.9 158667368.1 177375657.7 205452841.2 207499539.8 182749860.4 201070264.1 167286333.2 145005305 174126267.2 134488639.6 193587956.8 189475076.3 193772808.6 251322478.7 162092946.5 117077337.9 95994315.4 96597972 132344279.2 89597222.4 89048831.5 178442636.2 158030201.1 150547770.3 178827282.3 171333435.9 173439515.6 140966279.2 185015597.1 208386009.9 177466830.4 140993613.2 181977088.5 204861188 154757776.6 176178213.2 178827544.9 187201444.3 172840499.7 198395902.7 154605994.3 88793670.4 84320426.8 149574108.5 173002307.9 151778979.5 170261408.3 204809611 228842415.1 217962587.4 221394614.8 177053640.5 173056456.8 64441430.2 162466960.1 147242658.4 201285888.9 155327486.4 188312425.3 166768869.9 201367851.4 170465262.1 76026374.8 71334096 109230115.7 175939101.3 355.2844_26.3 C12280 Methyl acetyl ricinoleate M+H Unique NA 355.2844 26.3 2 355.8048_55.9 7366842.9 3260104.3 3788551.2 3251365.1 3939964.6 4886677 4961373.8 4189948.2 4765719.7 4446867.2 4417816.4 4228643.1 4621315.6 4249522.4 4662122.7 4434719.7 4256119 4166897.8 4719749.2 4597989.4 4486909.9 3995967.9 4527853.9 4633848 4652822.5 4147036.3 3744287.8 4041849.8 5092276.7 5035257.5 4381532.5 4222521.2 4496562.4 4095027.7 5010546.8 4443658.4 4459575.4 4260956.8 4010702.9 3808774.9 5160027.1 4000179.8 4073449.6 3818849.8 4469855 5164258.8 4688581.5 3395510.6 3267962.2 3392447.3 2329027.6 3303936.1 4133696.2 4321322.3 4693698.5 4443351.9 4223910.5 4281863.8 5506411 4755180.4 5214155.6 5705672 4852392.5 4397304 4699329.1 5588257 4795349.5 4368499.2 5036734.6 5061527.3 4283147 4113141.1 3960194.2 5127960.1 4005522.1 3376840.5 4639352.3 4476581.2 3930143.9 4585322.2 4708188.3 5180119.4 5813711.4 4035790.1 4801154.5 3517853 4351878.6 4200262.4 3813910.8 3540870.5 4964955.7 3748846.9 3311495 4758626.2 4210262.7 4525599.4 3754928.8 2855210.7 2703774.1 3389851.6 3170527.9 2449360.2 2906954.4 4505040.2 4823648.9 4377658.3 4363698 4125842.6 4199269.5 5211062.4 4571767.2 4438874.3 4618950.8 4258779.9 4702784.9 4293234.5 4333975.3 4076196.8 4080827.6 4349154.9 3900432.8 5049222 4128216.6 3433127.5 4209916.8 3657381.5 7502404.4 4120962.9 3761781.1 4881891.7 4188733.1 4132718.8 4690870 4505185.8 3877947.8 4755268 4011979.7 0 4016223.8 4282777.5 4566323.3 4344720.8 4536877 3956156.5 4321696.9 5758401.5 4548064.8 4646021.9 4458192.2 3128080.7 4017671.7 1991568.6 4201781.1 3789312.8 5056659.3 4800339.2 3850558.2 3943334.5 3617276 4738277.8 4065523.9 4025781 4788287.6 4614252.4 5844538.1 5739180.7 4545369.5 4418350.9 5314886.5 4542516.3 4668643.9 4736304.4 4827215.7 3931573.4 2483679.5 4903602.9 4325453.4 4393689.4 4709987.9 4271023.8 4511999.6 3989275.4 3779648.6 4625417.1 4168177.6 4104033.8 3809682.7 3956400.3 4931263.7 4242249.9 3895758.4 4246659.6 3566590.8 4218183.1 4899857.3 4691185 4902032.2 4910719.1 2908677.6 3514201.6 3239323.3 3449226.6 5031922.4 5766555.5 4967853.6 4746457 5002184 5445091.2 4631475.3 4259509.2 5314688.3 5031344.4 4447442.6 4611870 4651993.2 4666548.2 4375373.6 4458461.3 4339652.7 4730681.5 4695582.7 4778284.8 3621444 3034522.9 4682409.7 4773739.5 4789898.1 4677245.4 4281311.5 3830620.1 4222428.5 3800642.8 4177995.5 4142331.8 0 4139543.7 4305231.4 4710882.6 4382746.1 4348642.3 4719235.5 4324418.3 4111139.8 2834284.1 2141154.2 2642838.5 4048623.6 355.8048_55.9 C18393 Disophenol;26-Diiod-4-nitrophenol M+H-2H2O Unique NA 355.8048 55.9 4 355.9335_60.8 3023111.9 3573390.5 2867071.2 2845542.8 2502323.5 1662488.5 1670983.1 3700496.5 2723152.1 819717.8 969401.8 2470226.5 3509154.7 403766.5 3987048 2466859.1 3230283 2563706.1 4173715.2 1663453.3 4599113.6 2086211.7 4354769.6 2265928.3 2190170.6 2025638.8 1847806.2 1740024.2 2085766.8 758908.2 1923909.4 3124185.7 1900006 3003739.9 0 2908092.2 132697.7 4588674.9 1426454.2 2973143.6 1514285.1 4657241 4000193.6 2942172.8 1405521.2 3412841.2 2061407.2 1699039.2 2016178.5 2569869.8 4915437.8 4024042 2026646.1 2221786.7 0 0 2241268.8 0 1207388.7 3001605.1 0 0 0 1858035.5 659865.6 0 2416596.6 2927613.5 726236.7 2827827.8 0 1921094.8 0 2143312.3 3583795 2068864.3 0 0 2185830.3 2152696.5 1702549.1 0 0 3126265.3 0 1000567.7 3543244 2722198.1 5738012.3 5373891.2 1634256.3 1536412.6 1204445.1 2130557.6 3904300.7 3066060 2282964.5 3094921.3 2407501.8 3700092.7 3837656.6 2463281.9 2589116.5 0 0 826885.3 0 0 2199924.8 2128789.6 4009792 1781374.3 3886510.4 3544111.4 0 3012767.4 2277965.2 533271.1 3568046.5 3180292.4 2159555.2 2261387.7 1402723.1 2579718 2051674 2174207.3 0 556140.1 2985427.6 3563319.4 3827107.2 954086.2 4376477.5 534135.1 3746999.4 1703128.1 3290788.6 476081 1643961.1 790765.6 3903606.6 3754128.7 913449.6 2808348.5 4301187.2 2760657.6 2557300.7 2551774.5 4088233.2 3755003.9 2084382.1 2596705.5 4764572.1 3082230.1 480984.8 1787207.1 3018555.4 2628813.7 772340.5 1212583.6 2756098.8 2724954.1 5307029.4 2122743.9 0 0 2929310.8 2283811.7 2323362.1 4812836.4 2527476.2 1765787 2305526.2 2382278.1 2307149.7 466398.9 3940673.6 0 1618323 2624464.7 2298371 2388420.9 3492213.8 1620684.9 3909750 5679107.3 2430333.3 1540426.4 2511856.6 1102308.1 2914370.3 2566249.5 2380215.7 661977.9 1232975.9 1416950.3 3205232.6 2381575.3 3374854.9 4000227.9 2936938.8 2801591.5 0 0 0 3499678 1383577.8 2192033.5 0 1511752.2 0 4578797.8 2003239.3 3648002.7 3095569.7 1149831 0 2388107.5 2845463.2 3619194.4 4247644.3 2010722 3671854.4 3430184.9 0 2873794.1 0 0 2733428.4 709977.6 1664081.9 1719505.5 1294158.6 0 575597.8 2531975.7 2477570.7 251679.6 2194365.4 0 446802.6 0 1239398.1 3010481 2669869 3916996.7 0 355.9335_60.8 - - - - - 355.9335 60.8 4 356.068_62.1 12256497.7 3945531 3489814.3 3541450.1 13123704.7 10247445.1 9190867.2 7160187.3 13268762.8 24465331.6 8536982 6468080.2 16486960.7 10923397.3 4686333.1 11387401.7 8912402.1 16559299.2 14637720 18713271.9 13786986.7 5806981.3 9933303.4 7913909 14813025.6 2941002.4 2278027.1 6726173.7 11028211.6 14489527.3 10614366.2 12685654.2 13080685.2 9235208.9 17724725 10336099 9782130.7 11764565.8 8070079.8 16408967.8 13379430.5 10229941.4 11824483 17224142.8 17355650.5 12375915.3 20333707.4 17128482.3 3092172.5 1774831.5 5014438 5227943.7 3489158.1 2672134.2 10421950.8 15801596.9 12548173.1 16887092.9 11284298.6 11867431 14201684.6 8677285.6 14719022.8 7709583 9256694 16177434 11817355.8 7829414.4 19084743.6 18844288.7 14558977.2 9923757 10819170.1 17617173.2 2599412.6 3592204.4 8836202 10255528.5 13151656.6 17053866.8 12567389.1 13874672.7 26487757.3 12031079.5 13197642.9 11271939.1 15679858.8 13493548.3 14989163.2 7694393.4 6468383.3 9301344.1 7437928.4 13671039 11998537.5 8582304.1 17639034.5 2322357 1922902.2 2443937.2 3444017.1 2185215.2 2437987.1 7404231.4 23439321.3 13136187.1 14879547.4 19749044.1 9989595 20151349.5 10901220.6 10643971.6 14016688.1 10233028.3 17448088.4 15589427.8 12299507.7 5638442.6 11618914.1 13275532.4 8481223 10091344.5 15394488.3 1915832 15212877.8 17323039.4 19291016.2 10917362.9 7907045.7 9311466.1 9507264.3 14288435.5 15868636.4 13629892.2 15970304.7 8454737.9 7465000.2 9890716.1 10310110.6 8070898.7 7112162.6 19145359.1 9104160.6 8220607.1 10920126.2 15359479.5 4201451.3 3551334.4 3394065.4 4851768.5 4158932.3 2883544.4 10287655 6249112.8 15334835.8 6130016.2 11768742.1 7307568.1 7720506.5 17268606.3 16389067.2 16458610.5 7510119.2 11358386.9 15549107.6 16151096.2 13025206.7 17547735.2 6223676 8947352.1 7677670.4 10250383.3 11038163 4001289 2452055 9465981.7 14740560.3 12314146.1 12389355 20175654.5 14669779.4 9523417.2 10427519.5 15207678 14170588.1 13714394.2 9332999.8 9301653 6981742.3 17032386.9 13358194.6 10335987.2 12701959 25699451.9 14293527.4 11546014.9 2935151.1 2430519.2 2731874.4 1614168.7 1188696.3 1510498.4 15988036.8 8615457.7 9342782.1 11400061.6 12497199.1 10338342.4 10874075.1 12842596.5 15207764.8 13787405.9 19176000.6 11616980.3 18487704.2 12020607 9519925.9 12567969.1 14608597 11150604.6 16834615.7 17639577.3 2130283.3 1526842.9 11454755.3 17055727.6 10631326.6 12130865.6 7453251.6 21740966.3 15385119.8 15088769 9446984.3 10315016 0 11900066.9 13154020.3 10787835.2 12370690.1 13617211.7 10831344.9 13015090.4 12192172.4 3556037.2 989354.1 1338934.1 9674699.7 356.068_62.1 C16610;C19070 Citalopram propionic acid;Clofop M+2Na-H;M+ACN+Na Multiple InChIKey=JSYNRZJODZWUKX-UHFFFAOYNA-N;NA 356.068 62.1 4;4 356.243_18.8 587487.9 643624.7 652162.3 674652.5 0 4733363.2 703272.3 618514.7 1368693.7 6871258.2 2781598.8 637829.1 641927 671826.6 637548.6 668243.4 658723.8 718258.1 612496.4 608438.5 630513.6 17203110.6 620342.2 637167.7 633701.4 626725.5 627215.3 643511.4 17847435.8 0 0 761302 8910189 639862.6 836554.8 3737140.3 623372.1 793648.3 641837.8 747093.5 1999130.7 703569.3 700506.4 1187104.2 2083440.8 5932647 769768.2 656008 636479.1 0 967202.4 317254.4 10582 0 7110156.6 3733024.1 93897.5 1382.4 0 2173919 256489.4 343128.6 779377 5813177.2 0 1483671.1 7816323.3 191824.3 943002.9 1431149.6 322045.1 0 6821849 84768.9 270654.5 544058.2 0 6599528.8 650350.5 0 205245.4 1294587.8 1185118.6 1317815.1 12600601 2872742.5 13418942.2 340769.3 329115.5 3209358.2 310207.6 184818.5 11898.4 0 180495.6 246712 1118063.9 0 0 6942.9 219671.9 197450 198255.8 0 0 330398.5 328793.2 0 155667.9 1959433 3500716.6 299362.3 5991911.2 818798.5 1144719.4 277519.1 3319021.8 162516.3 131127.2 1263808.9 553830.3 460846.9 425876.6 398530.6 2598032.4 648712.7 2113130.1 174180.8 301474.3 1048028.8 182849.4 11296143.5 514558 491225.7 226375.7 6133008.6 340129.3 1113682.8 1640143.6 441804.6 13450688.3 2895257.5 1314888.9 280349.3 17483027.9 1714867 406241.2 0 0 0 0 0 3381989.5 78357.8 9641114 0 163255.8 770205.4 2213591.4 0 1912417.2 8780103.5 0 0 57276.2 11694512.6 10932672.6 3242350.3 6757037 107385.5 0 156516 813333.8 0 0 86268.3 0 276082.5 2534967.3 619811.7 8362962 12251229.4 1912257.4 0 0 0 1581368 233213.6 130411.3 53321 5517311.1 0 335098.7 0 9399351.3 121398.3 0 0 340081.3 0 325456.4 0 0 1882774.5 1602769.1 604763.5 437363.8 308612.7 1483622.4 3389732.6 11942467.2 11039070.8 8577079.4 686171.2 3455454.2 0 14430748 834709.8 0 1702385.5 20652 1227316.1 0 0 4358586.1 446764.4 4239085.4 1697049.1 0 32776.4 0 0 80989.7 161328.2 821488.3 204401.2 8559503.3 854328.8 10659917 0 156322.5 52276.2 28506.7 0 0 0 0 356.243_18.8 C09725;C11689;C14910;C18880 Shiromodiol diacetate;Curacin A;44-Difluoro-17beta-hydroxy-17alpha-methyl-androst-5-en-3-one;Piperonyl butoxide M+NH4;M+H-H2O;M+NH4;M+NH4 Multiple NA;NA;NA;NA 356.243 18.8 4;4;4;4 356.2633_24.5 8568737.2 6382841.5 4668501.9 4606411.8 7103566.5 15167434.7 10748974.9 10613315.2 12274440.1 49183934.5 11729697.8 15808763.4 9639632.5 7090503.7 10663834.9 8104356.3 9554285.6 8213448.9 19327915.4 10511256.7 21253754 25487972 10174054.6 9915949.4 8523517.4 4216512.7 4159798.5 14466833.1 23758441.2 11851467.7 10832572.1 10478529.9 10383214.6 21728905.9 8044626.4 10019645.3 9945935.9 8911275 6744588.3 12536910.2 10000144.5 16897275.7 9794150.7 10158114.8 51160945.3 17626252.9 9099000.7 6182011.6 4060578.6 4002896.6 7481688 862628.1 0 0 16612604.9 9694500.1 17920200.5 19015560.9 19344914.9 11604253.5 5524514.3 13791631.1 9436002.6 15966345.9 9360925.2 20848122.8 9041146.6 11387097.6 20319777.5 27644630.8 17441245.7 6584089.3 18204189.3 25339595.9 0 0 5447749.6 21636141 3886460.1 11977824.6 23339510.3 13671213.9 7991793.7 4759914.2 23486868 8483003.3 23989791.1 9353127.7 16108080.3 23776186.2 8306025.8 25320263.9 6488576.8 23020117.1 5791127.2 6055090.8 4062795.3 0 0 1742654.9 573941.7 0 0 11562129.3 21555093.5 22534424 16109727.5 6866005.4 20742189.7 18723246 10879643.4 3951388.8 12432374.1 11691047.4 14324257.7 15690604.3 14661933.1 10848443.2 12450442.8 22889083 2162467 17646722.3 7248828 0 31150188.7 17847073.2 10809110.3 4568779.5 14202566.2 19943500.7 8098175 25848480.5 23494122 5255716.8 7185504.9 16334333 14860268 17528989.3 20637558.2 25937888 8878654.3 18468203.8 2193716.2 13856791.8 10835184.5 17712105.5 0 0 0 3528508.9 0 0 6020589.7 7432112.3 16447121.6 4869463.5 6909084 13140726.6 10838991.2 4824273 9922712.1 12661906.3 4845170.8 16738415.7 15159083.2 35396040 24126350 13201771.7 7837582.1 8394457.5 16491551 17383404.1 7709842.3 0 0 14055475.9 6735235.5 3899540 37323251.9 13050140 11167223.3 25170948.1 13877301.8 18043624.3 9281039.9 18617217.6 21941968.9 18573976.1 28632880.4 6257329.6 12141922.5 15255699.9 12007090 10742494.6 17569482.6 12956870.5 830122.2 467542.9 2816270.8 4733214.4 0 0 20385886.3 8069486.5 18570921 27003278.1 14596755.4 8259613.7 17973086.9 6248550.9 10364122.9 11859021.4 27684802.5 5661474.1 9012096.6 19236115.2 23664997.9 33285146.5 12415999.1 18725039.8 21743727.1 14566747.4 0 0 6606633.5 9028594 23025948.5 8235216.3 9060672.5 11709090.3 35581533.3 12909525 16027683.4 7680029.4 2279116 18716296.2 16332716.3 10363245.6 4122797.1 8614918.8 2403024.1 9268809.8 17189404.7 0 0 7180886.6 7464452.3 356.2633_24.5 - - - - - 356.2633 24.5 4 356.2797_24.2 14375366.4 13801808.9 18854773.8 10670349.1 24503482.7 47227353.8 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37782227.3 39816986.5 36237635.4 41017816 32156518.3 14294925.2 13809907.3 32418680.3 38307542.6 33257466.6 36866923 43832988.8 49264487.4 48145925.9 47838818.9 38132208 37650131.1 15827336.4 33861545.5 30367972.7 43862182.5 32807765 42285696.5 36099692.3 43799495.6 37451742.4 13471339.9 11685631.9 20686406.8 40116197.2 356.2877_26.4 C12280 Methyl acetyl ricinoleate M_[+2] Unique NA 356.2877 26.4 2 356.316_26.1 0 0 0 0 4384290 2864737.8 755922.6 1740989.6 0 4724085.6 3485772.5 2233482.5 2876651.9 0 3207336.2 580654 2021942.6 3922919 3401167.5 3802028.5 2380409.2 3196547.3 1070864.9 1038064.9 3108877.1 0 0 3388239 3649526.2 1627670.2 3636515.5 2437334 2682190.4 1469318.3 0 0 3216065.1 0 2629449.7 4586379.7 0 2331408.2 5590841.3 3499851.1 3770948.6 2452988.6 0 3041080.2 0 0 0 0 0 0 2284924.6 2691106.3 3512960.6 2031899.1 0 0 0 4406786.4 1622012.4 0 1838497.4 3168991.7 0 0 0 2371638.9 4508946.5 3535546.5 1632694.7 0 0 0 0 0 3914460.5 0 0 0 0 1715221.1 0 0 0 0 0 0 0 0 1484485.6 0 953573.2 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35553692.4 2635222.9 5794310.4 5297603.8 11420338.9 10142973 6486060.4 10167943.7 9891218.8 1979939.2 8855657.8 10175299.9 10010018.7 6969696.6 9631753.6 4936385.2 7711305.7 8833164.4 7244275.4 11400117.6 8836302.6 39647974.9 13363876.8 9203193.4 36795154.3 10464275.9 5529859.2 8989815.5 9822682.9 9300426.6 17289148.9 16208991.8 8626452.9 7655756.3 10533636 2245395.1 6005593.9 8090355.5 11715371.7 8536532.9 12192757.7 5755426.2 14351117.7 6905295.5 41497000.2 40551683.1 60603209.6 59221448.4 40151144.1 35523944 5280278.2 3571407.5 10803090.7 2492146.7 9428727.1 3985025.1 14549753.2 10142128.7 9523795.5 11608990.5 4679350.8 5751761.9 9660411.3 18416419.9 6757870.8 11379335.4 6884666.2 4415677.9 4624218.4 6833622.4 4833265.8 39882541.6 39426921.2 6691036.9 10559388.4 8857583.2 5468355.5 10342865.9 8395823.1 9398403 4711264.9 7253240 14331819.6 10711007.2 8047134.8 11750094.6 7714494.7 13420494.1 12009548.3 8213505.2 13683399.4 17069668.4 8678019.8 11409469 52684912.3 51534358.7 44368119.3 57766856.6 42263417.5 38783872.6 6848289.1 4623055.8 8604905.6 9107149.1 5739273.5 5473844.1 7281341.9 8896699 6371225.1 6054242.6 12602824.5 12475166.7 10076207.6 7313041.8 9263708.2 5033959.7 8887349 7914547.6 9359033.2 10735132.3 43386189.9 45211053.7 6390186.7 12863143.2 9198443.3 8707058.2 5839016.3 10091723.7 3760496.1 26460698.2 4436379.8 8941203.8 4894643.6 8252364.6 5028679.6 10779620.4 5110975.2 12713145.9 10374952 11894137.3 7573912.8 42862485.4 39660009.1 53259376.5 7241230.7 356.9379_58.5 - - - - - 356.9379 58.5 4 356.9653_52.1 3888124 0 0 0 2770053.6 3706869.7 2445807.4 2247009.7 3473764.3 3433210.3 812019.6 5008256.7 928152.8 1786207.8 3035579.7 2512351 699082.8 1962454.2 8209260.9 767891.4 2685456.4 4046261.3 1518096.3 1107650.3 3265708 0 0 1582917.4 7361610.9 4169406 1276710.5 5792664.8 1470453 1976687.7 2761605.9 3597852.7 2606659.6 2492067.5 4039484.3 2036645.7 1853133.2 2374810.6 4263286.7 1742995.7 1552412 1507777.3 1313426.2 1182884.4 2276271.8 450061.5 0 0 0 0 1133781.7 1137334.9 4992954.5 1722989.3 1155613.3 1757353.8 1646861.3 1804654.5 2554160.1 1983017 1179958.5 2539080.6 1890145 3167117.9 4418865 5122863.5 1239198.5 1510771.3 1963508.7 2499819 0 0 2710874.9 1551469.5 2288955.3 3069318.2 3930734.8 2054447.1 1236787.8 3441868.4 8928894.4 3830392.8 1554878.8 2149772.4 2075613 1139739.5 1952665.7 1967914 2113434.5 2377263 6681191.3 2043512 6521515.8 0 0 0 0 1652343.8 0 4373138.6 2330554.5 2890984.9 1461585.8 1749973.3 1236851.2 2094550.7 1897525.8 1040548.6 1110078.6 2797268 2504727.4 1700292.5 3085103.2 5219290.1 1111128.8 997082.3 6945593.2 1293497.1 2545822 0 1918275.8 1196169.9 0 3580626 5587437.8 1779092.9 4444515.9 1395937.5 3627952.5 4525267.4 2707962.7 1199658.6 1974022.1 0 3439434.5 552218.3 5264861 2793678.8 3193555.3 1285173.5 725678.4 5431004.2 0 0 0 0 0 0 1368692.5 1605743.3 1486667.8 1457579.4 1703553.7 3374061.3 1166962.9 1044125.8 4282077.4 3003556.8 3157638.9 3112537.8 2554521.7 1162967.3 2387978.4 1402424.2 1807183.4 1942205.7 1576170.1 5485853.2 1331713.7 0 0 2810899.8 1147937.1 8807537.6 2707714.6 1036753.8 1096614.7 1341391.8 3153000.2 2576625.3 3322819.1 2299973.5 1466361.4 4502443.3 1414883.7 3131689.2 1167727.3 3463298.2 7103519 3293721.2 2869088.3 3464201.9 0 0 0 0 0 1173598.3 5720012.6 6180334.5 2082830.9 5208450.9 900493.3 854266.1 3278744.6 5575556.9 2107571.6 2179629.5 4132687.3 1797542.8 4909444.9 2631561.6 3334902.8 2266853.4 2748255.4 2876545.6 2305515.2 3911410.9 0 0 1692809.6 1052452.6 2420127.1 1065899.7 658879.6 1067195.7 3508448 0 1676740.7 2579353.7 0 2390308.6 1382490.2 7655236.3 3331700.5 1187231.4 2558143.1 1149606.1 1942044.6 0 0 0 2509746 356.9653_52.1 - - - - - 356.9653 52.1 4 357.204_26.9 0 13729709.8 10371495.7 6326163.2 0 0 0 0 0 0 78857997.7 0 0 0 0 0 0 0 20002071 0 0 0 0 34765506.5 0 9383886.9 9435642.6 11731338 0 82280821.5 0 0 40242531.8 0 0 32495371.2 34574382.8 0 0 0 0 0 0 0 0 0 0 0 7828618.8 0 16478587.7 19637343.1 5597461.7 0 0 0 0 0 0 0 0 28739458.2 0 0 0 0 0 0 0 0 32243396.3 0 0 0 10570307.5 0 0 0 0 0 9417543.6 0 0 0 0 0 0 0 0 0 0 28695149.9 0 0 0 0 0 9617352 8504237.3 22011466.4 10606824.8 6336434.9 8215977.2 0 0 0 0 0 0 0 0 0 0 0 62674459.4 0 39934738.3 39297845 0 0 0 44351066.5 0 5568257.9 0 0 0 0 37382541.5 0 0 4002706 0 0 0 10656750.1 0 0 0 0 0 0 0 0 0 0 4470055.1 0 17436063.5 14895078.1 3701770.7 3201299.2 0 30001939.7 0 0 0 0 0 0 0 0 29234635.2 0 68461008 0 0 0 39410722 0 0 0 0 4586263.8 0 48659962.8 43175683.3 0 0 0 1415946.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3133774 0 15402178.6 16243776.1 6151694.4 0 0 0 0 0 0 0 0 34639222.5 0 0 0 0 0 0 0 0 0 0 0 0 442011.1 5211299.4 0 0 52267122.6 0 0 0 0 0 0 0 0 0 0 0 55150019 0 0 0 0 0 0 15356019.3 0 357.204_26.9 C15267 (17Z)-311-Dioxopregna-417(20)-dien-21-oic acid methyl ester M+H Unique NA 357.204 26.9 2 357.2494_71.2 985991.7 862798.3 0 0 1425882.4 1076184.5 931298.5 0 1456849.8 0 0 0 931896 983351.3 1274398.6 0 0 1167359.7 1461949.3 1177765.1 1362790.9 2292283.8 1391145.4 0 1602230.5 0 0 8829472.3 2700445.9 0 1306376.7 0 1086117.5 0 0 785045.4 0 0 1159142.7 0 1034120.4 1038283.6 1817610.9 0 0 0 0 0 0 0 0 0 0 0 778486.1 1046975.9 0 0 1452515.2 1035240.4 0 1720549.1 2373804.5 1038332 0 1200878.6 1475475.2 1192484.9 0 1685785 1140065.3 4435448.2 0 0 0 0 438237.7 0 1389890 1494405.2 742409.7 0 2285007.7 0 986827.4 0 879480 1359062.2 1541659.5 5339531.5 751916.3 0 7798839.2 0 0 1924320.3 1930056.5 0 0 0 0 0 0 1653015.5 0 1372736.6 1382387.4 3330679.2 719748.9 3244927.9 2257429.6 0 1379350.7 1759587 0 0 0 1303188.3 1118366.3 102588.7 128400.6 2633941.8 0 0 1068735.8 920596.4 0 0 0 0 926876 1364503.4 921565.6 0 0 1027181.5 0 0 0 0 1606185.3 0 3675083.1 1432600.4 729945 1758029.4 0 0 0 0 0 0 0 0 0 0 0 0 2920819.6 0 0 0 0 0 0 0 0 0 0 0 0 1028323.3 1038148.2 0 0 1947278.3 0 140849.7 2693112 0 3064639.7 0 0 1894507.3 0 0 571283.2 543857.2 3689234.7 0 205381.7 865896.7 1117627.7 0 1236097 0 0 0 0 0 0 0 1873292 0 1216201.5 1194475.4 1305094.9 0 1588254.7 459931.9 981907.9 0 1763861.4 1003026.8 1421263.8 2003428.6 944993.8 2589235 0 971988.3 0 1351558 0 0 2317910.5 1389343.1 0 1995008.7 900427.9 0 2606980.6 8144135.5 832003.1 0 0 911189.2 848569.9 1142737 305576.4 1072820.1 0 0 0 0 0 0 0 357.2494_71.2 - - - - - 357.2494 71.2 4 357.2654_25.3 0 0 0 0 1441288.4 3655128.1 2529964 3083470.9 2187865.4 5959471 2608249.9 3290689.9 1269211 1231137.6 1853172 1313843.5 1773217.5 1652893.3 3213512.8 1487066.7 2769457.2 4096432 1672715.9 0 0 0 0 0 4152716.4 0 1919881.5 1720801 1746168.7 3457234.8 0 2254395.5 2376191.3 0 1523832.8 0 0 3194294.6 0 0 11854806.5 3571898.9 2174245.2 1429523.8 0 0 0 0 0 484069.3 3018399.9 2209218.3 0 1716153.3 4984471.9 0 0 0 480919.6 2552377.3 0 2561167.9 0 2207160.1 3503269.1 7312069.3 0 1066092 2079775.4 0 0 0 0 3276381.3 0 2252569.9 4261685.7 0 1149184.8 876452.4 5876957.2 2877215.1 4358271.8 1486888.7 860248.4 3948580.2 557493.1 3157723.5 1483546.8 3252832.8 940686.1 0 505819.2 0 0 0 0 0 0 0 4099796.8 3340528.7 3328485.6 0 3724330.9 2732722.9 1484933.1 1035467.8 2797154.7 1822235.4 0 2937435 0 1445153.6 0 3884755.2 15939.6 4903408.8 0 0 4941318.2 0 0 129187.2 0 3582419 1916775.5 0 4519042.9 893823.1 560526 0 2370947.1 0 3235624.5 5677237.6 1630619.4 1510607.9 58170.3 0 2870579.7 2451127 0 0 0 0 0 0 0 0 0 605163 0 1632912.7 1434131.5 592404.1 0 3559888 0 0 1562019.7 6242940.4 3692364.5 0 0 1257251.8 3815646.1 3510873.2 492208.7 0 0 2007879 0 201129.8 0 1909544.8 0 5664999.7 945037.9 3027257.7 0 4555378.1 0 2953432.4 4191324.4 332987.6 3343606.4 3155020.8 0 0 1519867.1 0 0 0 0 0 0 0 2468119.4 1508650.4 0 4482640.2 1501207.1 972442.4 3549685.9 0 0 0 4163467.4 0 2858151.3 3128618.6 5044436.1 5597505.4 0 3541395.1 4378277.7 1604265.1 0 0 858668.7 0 1907744.9 1935729.1 375782.6 0 6301730 0 0 153374 0 3648119.7 0 1462708.9 361065.8 370320.6 0 1202966.7 4311712.4 0 0 0 1321844.9 357.2654_25.3 C06475 Prostaglandin F1alpha;(13E15S)-9alpha11alpha-91115-Trihydroxyprost-13-en-1-oic acid M+H Unique InChIKey=DZUXGQBLFALXCR-CDIPTNKSSA-N 357.2654 25.3 3 357.2788_27.6 53257754.6 46391538.7 26440129 28512699.5 39525116.6 65882536.9 45884286.1 102793963.3 74755020.7 15308312 0 75498371.6 27268865.3 20787050.8 49000287.2 52577352 0 60344415.7 115153762.4 42272807.9 15506448.9 45473657.2 41664238.7 135736308.5 33421194.5 26119786.2 21057844.5 79108672.8 42698639.9 4112835.3 5050621.2 124946079.2 13049714.3 25138577 20244652.8 7602194.5 117719209.6 17060477.9 42334776.8 55484579.6 54281125.3 80020427.9 57449262.6 35681329.8 5537842.6 72510257.8 56706663.2 12704638.7 23769007.6 24362951.3 47318975.4 33517003.6 27548366.9 27337975.3 66273371.9 15221971.3 30078152.9 34556587.9 12860834.9 79432598.2 33523779.4 122692853.4 15886419.5 69508133.4 49211245.9 67439058.4 67112301.9 54808790.3 13564408 15530903.8 158950117.1 56808932.6 25284484.2 33642576.7 26795348.5 27287498.5 81783931.8 28549287.2 54896430.8 44025914.9 12697950.2 51936064.3 26452101.8 22968649.5 40570144.9 59368936.8 35213965 21835624 184745123.6 23275095.3 88776507.7 10595884.7 80410047.5 29655892.1 25480863.6 46974370.9 17363749.1 24522091.4 21711696.3 34934503 28985746.5 23470506.1 22843591.1 64951516.9 39354918 96379581.5 79001803.2 18741961.4 20961558.3 108218305.7 20808718.7 128877756.1 24222238.9 54602543.9 12918094.3 25314026.5 83719341.1 25812680.8 24405654.9 78981984.7 64468507.8 34187101.3 29495630.8 18946856.5 28413823.7 33528528.2 42243375.5 24757777.1 10898068.3 72654789.9 29441543 49045643.4 34076478 184951103 31116284.5 44929719.6 78324362.1 2910232.1 84075636.7 17856586.8 20208182.8 25660439.6 59937889.9 13068907.7 27541861.4 28231350.7 21304764.8 22874924.4 45165001.1 35522889 27746084.8 11068794.7 120593429.1 52037909.9 23018273.8 45996817.2 84969646.1 72350118.4 44191514.1 30794590.2 23012984.1 54630829.1 21268248 20840093 89709460 39177896.9 16214309.5 38672111.8 46921146.1 89265762.7 15499074.5 12732135.2 18762902.4 26474690.1 16355161.2 20903612.7 31833966.7 26874557.8 61732220.6 29640590.9 37916368.6 20073073.5 34410912.8 36913358.8 122596924.9 72729948.1 38012290.6 14133651.3 41964945.1 62186230.2 35390783.5 60348804.8 186242205.5 107733440.6 30446823.4 28992506.6 19237779 23642202.9 35509306 38180045 24446292.6 24219271.5 27922511 31084070.2 54114704 32601933.1 101390641.5 58498845.2 29909784.6 72782245 56821547 61706714.4 214766690.1 17558802.5 26613293.9 23415619 38673000.9 55660849.4 28975401.4 69092721.4 28775056.7 90917000.7 20939030.7 19627390.7 21619456.8 140395764.9 25358924.7 25525587.8 33315170.2 37923304 60026907.1 26651638.9 35587658 34930206.8 15563339.5 22802578.5 49639136.2 106678327.4 45364488.9 51118473.6 48479939 20114932.6 25679839.2 21994563.9 20782977.6 35397271.3 59027637.5 357.2788_27.6 C16185 (4Z7Z10Z13Z16Z19Z)-Docosahexaenoic acid ethyl ester;DHA ethyl ester M+H Unique NA 357.2788 27.6 2 357.2999_26.4 68204022.2 35467667.4 31136960.1 27431259 63859204.8 58433987.4 42024028.5 72671511.2 69889258.2 86012076.8 41375131.7 70068445.8 63434595.3 72845398.1 63436050.7 74464543.9 56629379.1 84286984.2 78951664.8 113338451.5 127181886.3 83895053.1 53357221.6 68916681.3 89664831.5 32463366.1 27446831.8 85714941 81813896.6 42830199.7 91726998.1 66187485.8 61872389 104618680.1 72029696 61957056.2 90113924.5 94056621.1 56784730.9 79842875.6 54300722 69958470 92443574.3 90053394.7 68954376.3 62253023.5 84848501 50056774.8 36835478.4 31934290.1 39212458.1 33696995.5 30726709.7 30712334.5 78854164.7 53473172.7 86533259.9 89335291.7 61640939.2 72168101.2 66708762.2 90983206.2 56486432.3 74900775.9 67534740.5 95547332.9 47908789.5 65941027.1 71558657.8 92273631.9 84029943.9 87299607.2 57748324.5 77774635.6 33699369 34249657.3 51712041.8 69399021.9 94082039.4 108741505.7 76618669.2 66402980 81906588.1 64626056.6 50098386.2 39713588.5 59317466.7 56706229.2 91510214.4 70880744.9 64473051.6 76163027.8 62935373.6 68381218.9 81620289.5 92469566.4 119767793.6 30148576.3 31790745.5 33059792.6 40616059.1 40236814.6 39521190.3 60816116.7 119269988 89320422.3 65539420.2 73502685 78590659.9 81947218.5 60075211.5 63034225.4 62654063.7 62200260.9 69642287.7 57110391.4 70505178.8 61915599.9 86052812.9 63675687 61122180.2 70188857.9 60904284.9 41098872.8 67239600.9 175496158.7 55330264 63413532.4 69572900.3 72228028.6 63371080.6 70184214.7 57878294.8 67026859.8 82414933.8 87446039.2 68677713.8 27306023.6 61146926.3 68081946.8 58562541 68940497.6 58084848.8 56199070.7 69173637.7 132346614.1 40491913.1 38757685.9 47290940.5 26578358.9 16844710.2 25050580.4 85832529.9 61949409.4 60137490.8 69512717.7 80626303.6 62812964.7 65457398.9 92649505.2 61441968.3 56631097.5 65746448.9 116808009.1 67131873.2 100855711.5 85267913.5 88048063.4 79846292 64519116.4 83144634.4 62572942.4 56856329.8 28128367.3 36348331.1 60195820.8 98918507.4 67179835.7 97684916.8 68994562.5 60323209.4 62238963.6 76257766.4 83827578.9 100566990.7 73854466 82164234.5 68031212.4 55794663.9 71476683.8 47731945.8 73178384.3 87457187.6 94389385.5 109837051 59364331.9 37891414.1 28165955.9 33338864 47994352.2 35671671.2 34244247.5 67169822.7 56918092.7 57864524.1 68569459.4 70399495.9 67884573.6 54228508.4 73600508.3 76830397.8 70621441.9 52605505.2 67828561 84650337.1 61256251.1 67183253.7 66540682.7 73898454.9 68544427.5 80270457.6 65092245 26743542.9 29839286.1 50549951.4 91561067.3 60660016.9 70422381.5 80933731.4 127450147.1 83516097.6 127283797 67891996.5 68693238.4 25271097.4 63349397 53017703.5 102447939.7 61506852.6 73756560.9 63249742.8 76751385.5 67033157.5 24660641.4 27356662.5 42371531.8 107125506.9 357.2999_26.4 NA;NA Panamine;Tocoretinate;Tretinoin tocoferil M+ACN+H;M+2H Multiple NA;NA 357.2999 26.4 4;4 357.5009_25.4 0 0 0 0 7067365.1 12269181.1 0 2772293 11773353.6 932585.8 0 5014123 2205215.3 0 0 3929093.7 4673584.3 0 13645557.6 2422835.5 4789328.9 1349766.4 0 4415758.9 7339250.5 0 0 0 0 0 0 5705209.1 4909382.3 4509387.5 1413399 14370652.7 1595562.2 2550094.7 1145009.9 1171311.6 0 2797680.1 3066583 3326629.6 8954320.6 0 2676377.3 0 0 0 0 0 0 0 5837810.9 0 13510028.9 6005370.1 0 13280345.1 7944030.4 0 0 0 1564766.3 5132022.1 0 0 1191828.6 4782821.6 1877907.2 8280658.1 0 1898138.4 0 0 1464318.7 0 0 10433995.6 0 0 0 5799167.4 1241008.5 1371548.4 2848352.8 1677782.4 0 5943643.4 2100013.8 4443456.8 997282.7 3871802.2 16683192.7 5435852.1 0 0 0 0 0 0 0 0 0 12155221.7 0 12080854 6201146.9 8512922.8 317283.7 6033678.7 3280322.2 1704164.4 1253764.6 3755870.9 4961457.6 0 851220.6 0 4239470.2 0 2641724.7 0 5060212.5 8675060.2 5414687.3 9941846.9 1084751.5 0 0 9533897.2 0 4143245.3 6271753.4 4191150.1 11878879.6 0 0 1027760.1 0 1493767.5 6239915.9 16951629.5 1852051.9 7387829.2 0 0 0 0 0 0 9475737.3 0 0 0 5073551.7 14121446 2765628.2 9442197.8 10575513.1 0 1493556 2440433.7 5024354.4 5153311.6 1420455 1538527 15910841.6 6733458.4 5792231.3 0 992234.5 0 0 1288158.3 3005097.3 5745250.9 3541532 0 0 8354807.7 5896358.7 2495069.8 1692634.5 1847643.4 0 1541729.4 5076723.5 2086227.5 871760.1 2210579.6 6145797.5 1807072.7 2606268.4 10846749.7 0 0 0 0 0 0 2332846 0 0 1287428.3 19097641.8 3344745.5 7856119.2 4443083.2 0 0 0 0 0 3949580 1759690.6 6494136.3 2358042.4 0 2414429.3 0 1257149.4 0 0 0 7422480.7 0 1869449.4 0 3254478 10922279.3 6180814.6 1569905.8 0 3662991.9 1313853.4 0 3801150.8 1657116.7 6108913 0 6532110.2 0 0 0 11948404.1 357.5009_25.4 - - - - - 357.5009 25.4 4 357.802_55.7 4971578.4 2108365.2 2523678.1 1840925.6 2569097.4 2525813.1 3079004.2 2783992.6 2928258.3 2791527.2 3159366.1 2670606.1 2478742.3 3444959.9 2883935 3516349.8 2407368.1 2794154.1 3003662.5 3043753 2704248.5 2691583.8 2415243.4 3036750.7 2891015.5 2158512 3149215.4 2894553.8 3425606.5 3019931.6 3476696.8 2245634.5 2884470.2 2649621.3 3401651 2711580.1 2384047.3 3117421.9 2800350.8 2581365 2539036.2 2689190.9 2859231.8 2271007.1 2580883.5 3281880.9 2832974.7 2104726.7 2107080.7 1782672.7 1885282 2555502.5 2973237.8 2869321 2913589.8 2821826.5 2420232.4 2921603.8 3784537.1 2834123.3 2985564.4 3280892.4 2534686.2 2917964.1 2832964.5 4448748.5 3321253.1 2494450.5 3467260.7 2992136.9 2350246.4 2604537.7 2278331.4 3652330 2063507.5 2643462.4 3187698.8 2955332.6 3225322.1 3289633.8 2882489.3 3840045 2274903.3 2307658.1 3504015.9 3102463.3 2907491.7 2950356.7 2119588.6 2760357.6 2718435.7 2053419.3 2185608.4 2981743 2964816.8 2480279.4 2657611.7 1993257.1 1837827.8 2120529.3 2426159.7 2317039.7 1791128.1 3207796.6 3350147.3 1745150.4 2474136.6 2998984.6 2476184.9 3316231.6 2518773.6 3286275.4 3589471.4 2815130.4 3163349.7 2567551.2 2864701.8 2806144.9 2558289.2 2739762 2481603.7 3291897 3220275.4 1804399.5 2845373.1 2010245.3 3543140.7 2427066.9 2191215.3 2144826.6 2504431.2 2120439.4 3078302.7 1901090.5 2829232.6 2959938.9 2520182.7 0 2513463.4 2388525 2715899.3 2439389.8 2961807.9 2444546.9 3514344.1 3420044.2 3366115.3 2864445.2 4107671.3 2138919.7 2905848 1915940 2374625.4 2545611.1 2948372.3 2512129 2320439.5 2827128.3 2230462.6 2938740.5 2770965.7 2557358.4 3303906.6 2735782.2 3992149.4 3542470.4 2451703.8 2654679.7 3275675.2 2954929.5 2814382.6 3313648 3517199.8 2702953.1 1597050 1966669 2653153.4 2574631.9 2983319.4 3243767.1 3053651.5 2166755.9 1936144.8 2355005.7 2224452.8 2419231.4 3372936.8 2383722.9 2903346.6 3119234.4 2084164.5 2980422.1 2376521.4 2771429.1 2504322.2 2874932.5 3859643.1 3747188.5 2493164.8 1956902.4 2377255.6 1977997.5 3333851.4 4070707.4 3511429.9 3679670.2 2377917.9 2829738.7 3616555.9 3674148.8 3384473.7 2791666.9 2361058.2 3231733.9 2421739.5 3532031.5 2386987.5 3015442.2 2422007.4 3109624.5 2885661.8 3074650.5 2464017.9 2054403.5 2886226.3 2457619.6 2666805.4 3028979.3 2656852.2 2363585.1 2572566 2505409.3 2508036.7 2821915.6 0 2573055.6 2956845.5 2788221.6 3402638.8 3230521.4 2649222.8 2419257 2515613.6 2240102.5 1804980.4 2042126.8 2184085.5 357.802_55.7 - - - - - 357.802 55.7 4 357.9128_20.9 0 0 0 0 0 0 0 0 0 0 0 117093.4 110579.4 80488.2 119804.8 0 937125.7 115926 0 125439.3 0 126817.6 103566.1 0 127414.1 0 0 0 144735.8 0 86456 1326041.7 1370436.9 127383.6 0 0 92711.8 0 142756.8 174686.6 196096.9 215601.5 1122379.6 0 162605.6 123632.1 0 153168.1 2796746.6 0 0 0 0 0 0 172326.2 164186.8 228005.1 172111.6 0 1515600.9 0 244549.6 193860.2 158097.9 0 156882.4 1043419.3 195790.4 161427.3 0 170585.2 228307.5 192176.9 0 0 0 0 154535.1 133464.3 229878.1 0 187155.7 177221 203587.2 0 200206.1 1980322.2 209912.1 236466.2 241652.7 178155.6 0 0 138578 1525238.2 253595.8 0 0 0 0 0 0 0 1192747.3 81087.9 0 0 127873.8 131559.5 124751.1 129788.6 609243.5 0 0 0 1387185.2 117316.2 720979.7 105571.6 113879.5 105924.8 118101.4 2342033.9 743447.4 91448.2 2950110.9 809977.6 609428.3 131284.5 1088469.4 69911.7 119716 130135.9 102233.7 123467.3 1359925.5 185272.5 99414.9 93183.3 120164.1 131891.4 97570.6 120467.5 87329 104164.2 0 0 0 0 0 64205.8 0 66408.5 0 126414.9 2427136.1 112491.3 55673.2 102686.1 96546.6 105278.5 128171.1 897224.3 78758.9 1153678.1 110880.2 105564.9 127637 127654.9 109299.6 68844.2 0 0 2366691.8 0 114204.8 34298.2 130981.7 109097.8 105488.6 107902.3 0 559433.1 100733.9 1157073.3 97051.2 1381541 0 0 131712 115980.5 132655.1 898052 115535.9 0 1895812.3 0 0 0 0 0 0 0 71755.5 1609643.7 0 35576.4 27781.4 28217.1 26796.9 33097 60168.4 0 1478154.3 0 45937.9 71948.7 77966.7 46665.4 85827.5 0 0 0 1047394.7 627636.9 32774.5 41772.2 1589523.8 37898.5 69308.3 1229519.8 55752.1 105116.4 729186.7 150613.2 68919.5 0 105939.5 57548.9 56591.7 97901.5 46005.6 1864485.5 0 2322247.4 1124792.3 357.9128_20.9 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+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4 Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 357.9128 20.9 4;4;4;4;4;4;4;4;4;4;4;4 357.9311_60.1 864535.2 3119633.4 2474962.6 1972981.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1699477.4 1691378 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2010644 1415727.3 4238011.8 3317708.4 1482951.1 2936119.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1409358.7 2055570.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2389777.7 1525328.7 2571182.8 3918171 1809150 1995140.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1980088.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1661477 1818975.3 4000358.6 2715790.3 0 1590711.1 0 0 0 0 0 0 568943.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2032434.1 1025681.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2417268.3 3648919.5 1996526.7 3786829.1 2029342 2311401.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2711855.5 2965002.5 0 0 0 0 0 0 0 499772.9 0 0 0 0 0 0 0 0 0 0 0 2081633.2 1335136.3 1910449 0 357.9311_60.1 - - - - - 357.9311 60.1 4 357.962_68.2 2694215.9 2655770.6 2528278.8 2447559.8 2518090 3629073.9 3135107.6 3144975 2651390.7 2831317.9 4028773.8 3362694.5 2950940.3 3380106.8 4701854.2 2889907.7 3021658.1 2766435.3 3504727.2 3184995.9 2605115.5 2728345.9 2719687.8 2834393.1 2787339.3 2431921.1 2225577.7 6139889 3012050.2 4213517.4 3134446.7 2947807.3 2821346.5 2204489.6 3588122.7 3079623.8 3810569.1 3379847.9 3071720.5 3103830.8 2574488.5 2837244.2 4191982.9 2629719.9 2640428.3 3276121 2717901.6 2462948.9 2340869.8 2351348.9 2634191.8 2284898 2159942.2 3484456.5 2883529 3573785.1 3491065.9 4003440.3 3490270.7 3229787 3137625 4999145.1 3412762.7 2701139.9 3294111.2 3488720.6 2329641.4 2850610.7 3566462.1 3103767.3 4426637 2839303.6 3841013.2 3541681.8 2279206.4 3106988.6 3207485.7 4015511.5 2474474.1 3436838.2 2021547.5 3336858 2693296.3 3829792.2 3429676 2200899.2 3558474.5 2794494.2 2923921.8 2046174.7 2843008.6 1838152.4 2516998.5 3235037.1 3581331.5 2051175.5 2556549.1 2338233 2342798.7 2138131 2251870.1 2447445.6 3742253 2682457 2873732.7 3380008.2 4073605.5 3459788.8 2311281.3 3447545.7 3007365.6 2781069.3 3389273.1 2552945.2 3239634.5 2278417.1 3054499.3 3214322.2 2561637.7 3150010.5 2350641.5 3500197.3 2762151.5 4933347.9 3370948.4 2211664.3 3106840.3 2971512.4 3267780.4 3004438.3 3093592.4 2570792 3345017 3583696.5 2854916.3 5123349.6 3561880.9 0 3185100.4 2599737.6 2480402 2335485.2 2763331.9 2818315.5 2446765.3 2935757.9 4512124.3 2530415.2 1795164.7 3215396.7 3060351.2 2116391.8 2529303.9 3010241.8 2626625.4 2836737.1 3686710.4 2242499.4 2040268.2 2291384.8 3009009.6 2559117.8 2845906.1 3499762.5 3041699.6 3461542.3 3592314.6 4110205.9 5056890.3 3258612.7 3489001.4 2993042.9 2975504 4401069.7 2082059.5 3397341.8 3424352 2512655.3 2907354.4 3088448.5 3969981.3 3248197.1 5339874.6 2956567.6 2765077.9 4114014.3 2588248 2847436.5 2894276.2 2821296.2 2826050.2 3616321.8 2783701.4 2893521.9 2603921.5 2735358.5 2633449.4 2027337.5 2671720.5 4149239.3 2401724.3 2215227.8 3568875.7 3826711.9 3128769.6 3706539.8 2747789.4 4380619.9 3433855.4 2811181.5 2660971.9 2203075.4 3109058.7 3293365.1 3471779.6 2826256.2 3400751.8 2900996.5 2736778.9 3044252.6 3262942.8 2982613.5 2134788.7 2149870.3 4870238.1 3692628.9 3227610.1 3787002.2 4016631.2 2839049.5 3274707.9 2202435.8 3076887.6 4014157.6 0 2385788.2 2998682.1 3387302.4 2537453.4 3915607.9 2619750.9 2664368 3726565.8 2279539.3 1981219.5 1838018 2568440.5 357.962_68.2 C19066 Chlomethoxyfen M+2Na-H Unique NA 357.962 68.2 4 358.0243_68.8 902694.2 355089.1 913268.7 1170468.3 1702488.5 1251059.8 2843756.2 1639284.6 2177026.2 1494746.4 1691213.7 2499042.6 1829680.3 1917470.2 1562769.5 3118773.7 1496733.6 1301777.9 1280818.4 1204301.2 1687993.5 2335290.4 2908796.8 2096856.6 1583142.8 851404.5 3501373.2 2239116 1726784.2 859026.6 1596318.3 1317466 1199157.6 2553012.2 1711045.1 2114170.3 1099839.1 1890044.4 2864969.6 1361815.5 1510903.5 1586670.5 807334.5 1412127 3093312.8 2044075.4 1341805.2 1250168.4 1505023.7 2743384.6 2553094.1 0 0 2086819.3 1690489.1 1661040.2 1528292 1170584.9 1980896.1 1896940.9 0 594192 1867153.9 2681710.4 2060902.2 1690599.3 1913062.7 2548459.7 1298891.8 1743841.1 1706198.3 1485327.9 644329.2 990724.4 3929428.2 682809.5 2554134.4 1802857.2 1678616.2 1556230.7 1707128.9 2253765.3 1561371.1 1640793.1 2046490.6 1947000.8 1112179.9 2543244.9 1237022.4 2454102.3 3964715.6 2279679.4 1242631.3 1807388 952011.2 2440372.6 1240751 1401903 1422172.2 0 0 1034681.1 1217042.4 2888561.9 1246967 2350534.4 1077836.8 1133788.8 1689510.4 1004390 2505858.1 2933504.6 0 1917082.9 1336070.1 1755422.5 1107355.2 2495438.4 2080279 986202.5 2492825 1968997.5 1177626.2 2372710.7 1082799 1246650.5 1738637.3 1979787.2 2027688.7 2136966.6 2220627.8 1010507.4 1336851.2 1215560.5 1137768.9 3166991.4 2123502.4 0 1997153.1 2307786 1523507.7 1322360.3 2038482.9 1545023.4 1531066.2 3070995.5 3835799.4 1336503.8 0 543023.7 1498268.8 821049.5 2250934.3 3080669.4 1598390.6 2602734.9 1240882.9 2793248.4 1566079.3 2005572 1738818.2 1450311.9 1804759.6 1239064.3 1894348.5 1676595.8 979306.8 811711.9 1838824.9 2254022.9 2326140 2238843.7 2193870.1 1334414.7 912107.7 1872110.3 1254470.7 2857077.4 1708420.8 1751014.5 983414.8 1678078.4 0 1492674.1 2020040.5 1375122.1 3118721.7 1677811.9 3142514.6 1154736.9 1628333.5 1420915.1 1148525.7 993739.9 1923309.9 2451023 3496888.3 1541325.2 526694.2 0 930470.6 1784918.6 1014286 2474523.1 3055997.5 2434115.5 2680529.8 1416084.8 2805545.7 1641899.1 1591523.2 2709316.2 0 3728007.8 1022166.2 2822711.3 1737480.6 1844037.1 1361958.5 1796934.2 1022053 1817541.3 1105784.4 2531215.6 1177603.5 1151169 1980389.8 2524530.2 1804292.6 2038250.1 584241.3 1187642.1 1928790.6 1114813.9 0 2122725.4 1497809.1 1984912.8 1188183.6 615286.5 1639306.1 1280167.3 2078631.9 973556.7 1666026.5 2059807.2 1869606 358.0243_68.8 C03900;C14580 S-(4-Bromophenyl)-L-cysteine;Isoxathion;Karphos M+2ACN+H;M+2Na-H Multiple NA;NA 358.0243 68.8 4;4 358.0467_98.7 0 954092.6 768826.2 964040.7 0 0 0 0 0 0 1836167.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1019745.2 1049502.3 0 0 0 0 0 0 0 79541.1 0 0 0 0 0 0 0 0 0 0 696256.6 0 0 668819.8 1303553.8 0 1468090.8 1473833 1689472 0 0 0 536952.3 498049.7 467173.4 0 496472.3 693053.1 653593.2 1073151.2 522830.8 0 446586.2 0 347927.5 0 0 0 0 1616840.8 2653333.8 0 689584.2 0 0 0 1030509 883739.2 553733.7 0 0 0 406440.5 0 0 518160.2 0 0 0 0 0 0 807755.9 1239176.2 0 0 1549070.9 1119276.1 582247.3 0 0 0 0 0 0 684374.4 760510.6 0 0 0 0 0 423443.9 537688.4 0 440468.9 0 0 971559.5 0 0 600751.7 0 465760.3 0 0 0 0 0 0 0 0 0 0 0 0 0 518698.9 406864.3 0 1061594.2 2521032.2 1529068.5 0 0 0 0 0 0 441906.9 0 0 640379.4 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 464888.8 0 1131590 0 0 0 0 0 0 0 1294913.4 0 0 0 0 0 0 597526.6 730690.7 605744.9 428650.9 383031.6 0 0 0 0 0 0 1300443.7 557907.7 0 0 0 0 0 0 1553552 1178236.3 0 0 0 520711.1 1163759.7 0 0 0 0 0 0 0 0 835430.5 0 0 0 0 0 0 0 0 0 358.0467_98.7 C03779;C11031;C16628;C16629;C18466;C18804 Bis(4-nitrophenyl)phosphate;Bis-4-nitrophenyl phosphate;Haloxyfop methyl;Haloxyfop methyl ester;Albendazole-beta-hydroxysulphone;Albendazole-gamma-hydroxysulphone;Hexaconazole;Pyrifenox M+NH4;M+H-H2O;M+2Na-H;M+2Na-H;M+2Na-H;M+ACN+Na Multiple NA;NA;NA;NA;NA;NA 358.0467 98.7 4;4;4;4;4;4 358.0573_69.6 1754257.5 1481213.3 1434102.5 1288759.1 3578716.1 3539580 8236103.1 3622254.2 3216029.6 1776846.9 2681215.3 1152686.9 1182365.5 2609956.4 2929854.9 1125633 998032.1 3360311.2 3266336.9 5086987.3 2662310.4 2561168.3 4393111.2 2805179 1773887.5 1247751.5 1207661.6 1508018.1 4507814.6 4768045.7 1160607.2 1478229.7 3012005 1616708.6 1184706.2 1441056.1 3317898.5 1758323.1 6770820.9 1406081.9 1161324.5 2723349.2 3327071 1901010.2 1697534.6 4360375.3 1652661.2 1820174.4 1232563 1234119.8 1573985.4 1808512 1345201.6 1550508.5 1122099 1479615.5 2505963.2 2928462.7 2923523.2 1887924.3 3386203.1 1058426.3 1628193.4 5474503.6 3008541.1 1983253.2 2819693.2 1589828.9 1688974.9 2729426 1120035.6 1801600.8 2918907.7 3478988.2 1891742.6 1457813.4 1308031.5 2261889.1 3188112 2692085.2 2524160.4 2694414.6 2873439.6 4767951.2 1418042.4 10547704.7 1485055.7 1533092.2 2027742.2 1544754.4 0 3518011.8 2660867.8 2342704.8 3558896 2592882.7 1894012.2 1631669.1 1257813.5 1865444.7 1860746.8 1429218.9 789240.4 2249647.3 3496283.4 2349005.7 1846191 2291037.9 1499319.4 3773083.6 3296647.6 1538167.1 6312892.8 3225852.6 1498389.2 2520430.1 1605774.2 0 1580465.4 4736896.1 4516755.4 1870116.6 1824633.5 1113158.1 1733490.4 1659410.8 2273496.8 1717607.8 6304323.6 1842301.9 3540791.6 1741895.5 5606339.1 4215075.3 2050924.9 1329396.7 4583063.7 0 1610007.7 1202272.5 1004039.6 2485479.5 1741389.7 1195154.8 1097069.9 2775450.4 1333150.1 1439912.4 2052829.9 4861596.7 0 398815.1 3059336.6 0 0 0 1852091.1 2271938 2042472.1 1486368.2 4088406.5 3880313.1 0 2958318.8 721685.7 5414811.9 4198293.5 7531250.7 1163663.2 1785413.1 3460428.3 2048107.2 1919188.5 1269654.5 1886577.1 2437378.7 1914273.6 2226097.9 1441197.1 1765450.7 2246137.3 3961040.1 3844204.9 762892.5 2964676.6 2253745.1 1573227.7 5804412.7 1107861.3 1227279.4 2239501.4 1852309.8 3518738.2 2665391.7 1694303.6 1357718.3 3689411.5 619398.8 1576674.3 1471298.9 901240 2421329.6 1529622.2 0 2026812.7 1358776.3 1719888 1778137.4 1762989.8 4643007.5 3014900.7 2237685 5351265.6 0 993768 3268089.2 5341860.7 2871289 2113761.3 2101807.6 1105905.6 1999266.5 1158940.7 3881772.8 5864619.3 1366072.1 4793127.4 0 1255521.9 2410353 2646371.9 2512227.8 1659145.6 940869.3 0 2275192.1 3411525.2 6560841.4 3450335.6 793404 1787366.9 1647565.5 0 4723545.6 1080676.4 4492735.9 1299908.7 358.0573_69.6 C03591;C11021 5-Chloro-3-methylcatechol;Diclofop methyl 2M+ACN+H;M+NH4 Multiple NA;NA 358.0573 69.6 4;4 358.1015_81.5 0 1201889.9 737318.2 0 0 0 4581017.9 2861440.6 1029883.5 0 1592223.1 1098640.4 841146.8 4162615.3 1414264.4 2100202.3 908247.5 2357656.4 1839762.4 2661461.2 0 0 0 0 960520.7 0 0 0 0 0 835145.7 0 0 0 2893280.9 0 0 0 3475155.2 990831.4 2890164.1 2395535.6 1392894.3 0 0 0 0 0 14466385.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2939678.1 0 0 0 0 2823930.1 0 0 0 0 0 0 0 0 0 0 0 0 903377.1 0 5319116.8 0 0 0 0 0 0 0 0 0 0 1954926.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 619063.8 0 0 0 0 176093.7 0 0 0 0 0 47019 0 2387757.5 0 4724189.3 7774955.9 0 0 3936761.2 0 4059583.4 0 0 0 1831867.9 1251311.7 1314074.2 5364813.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1631756.1 0 0 2236172.6 0 0 0 0 0 0 0 1240116 0 2199572.8 0 0 0 0 1339813.6 176306.9 0 0 0 2171587.6 0 0 0 0 0 1724739.6 0 0 6121675.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3306112.3 0 0 0 2587651.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3638013.2 0 0 0 0 0 0 0 358.1015_81.5 C00337;C01553;C02717;C03703;C08513;C10055;C10600;C11017;C16984;C18762;C20589 (S)-Dihydroorotate;(S)-45-Dihydroorotate;L-Dihydroorotate;L-Dihydroorotic acid;Dihydro-L-orotic acid;Amsacrine;mAMSA;4-(9-Acridinylamino)-3-methoxymethanesulfonanilide;N-Feruloyltyramine;trans-N-Feruloyltyramine;L-5-Carboxymethylhydantoin;Acetylcaranine;Belamarine;Dehydrocycloguanandin;Ibotenic acid;Kresoxim-methyl;BAS 490 F;Laurolitsine;Pyridafenthion;Pyridaphenthion;D-Glucosaminate-6-phosphate;2-Amino-2-deoxy-D-gluconate 6-phosphate 2M+ACN+H;M+H-2H2O;M+2Na-H;2M+ACN+H;M+2Na-H;M+ACN+Na;2M+ACN+H;M+2Na-H;M+2Na-H;M+NH4;M+2ACN+H Multiple InChIKey=UFIVEPVSAGBUSI-UHFFFAOYSA-N;InChIKey=XCPGHVQEEXUHNC-UHFFFAOYSA-N;InChIKey=NPNNKDMSXVRADT-WEVVVXLNSA-N;NA;NA;NA;NA;NA;InChIKey=KYVJVURXKAZJRK-UHFFFAOYNA-N;NA;NA 358.1015 81.5 4;4;4;4;4;4;4;4;4;4;4 358.2013_107 2213300.1 1179352.5 616757.4 935330.3 1111495.4 911138.3 999433.9 1099484.6 863950.7 1027112.4 929365.6 1129585.1 1219242 834002.6 1475946.8 1067578.8 797529.2 719265.6 750038.4 756338.4 1009392.7 863545.6 757034.4 715733.8 773212.2 771169.6 499551.2 877892.7 646851.5 640938.3 811688.4 879039.6 860048.4 921380.8 932177.9 679042.9 722905.4 815073.4 1003073.4 661577.2 837086 795101.4 757220 654893.4 856370.1 735982.7 864869.2 823781.7 699384.9 736190.5 518293.4 677815.4 23326.3 26023.7 1073296 868234 900228.5 885393.7 846971 900639.1 746091.9 826964.7 1033268.9 816049.5 1008182.5 852071.4 839045.8 1112075.4 824489.7 743239.4 870190.4 836129.3 772967.9 1055435.7 549080.1 65238.2 1013877.6 885990 1022695.6 1174062.2 855576.5 863034.3 786848.1 726547 774228.9 870062.3 1089914.9 842827.1 866823.4 809787.8 968823.6 798578.8 832404.7 905389.1 1039708 1029200.8 864919.3 1114566.1 864530.5 273613 777089.8 755953.4 1504993.2 759949.7 951691.5 1245501.6 802131.6 927245.8 884210.8 703427.9 1241087.4 1005355.7 616347.6 952791.3 723983.7 1045506.1 716983.6 901856.2 943942.2 797250.1 912381.9 519568.1 584867.6 820619.6 829854 676226.9 473133.4 1109871 784858.1 748155.1 449706.8 781317.6 901159.9 938513.9 1179234 957878.2 721367 461672.6 563989 978671.5 800782.5 917135 678667.9 644994.9 907702.4 1401169.6 1187822.5 769542.1 153258.6 752939.2 922958.3 533538 671439.6 652082 681133.6 412279 1608087.2 474302.2 744174.8 992139 864399.5 683124.5 749713.7 832777 483903.2 1015963.6 722034 875715.5 661948 766835.5 715682.1 978664 554106.6 811019.7 1166538 942533 703904.6 652084.1 775757.4 934231.4 1161972 941592.7 1470245.3 849933.5 1403713.9 1199377.9 1084137.5 727462.7 912831.9 853090.4 989618.4 798890.4 671267.5 735928.1 1306598.6 561628.3 827231.2 929551.7 780686.1 1046563.9 604540.5 1077862 992135.3 948759.9 908714.6 801633 1019397.3 729138.9 1001115.8 657660.8 670275.9 965907.1 880954.8 713458.3 662141.8 798959.9 766794.6 586509.7 814228.6 763865.7 814067.4 811276.6 1093581.1 1092263.3 662474 903068.5 801958.5 684592.3 926221.9 566606.1 804212.7 709590.9 669759.4 1094919.9 2309958.6 1030080.2 863672.3 1007645 849580.1 932753.9 1173095.7 779803 785422.9 542824.4 688960.1 521520.2 752898.3 358.2013_107 C07251;C09558 Nalbuphine;Laudanosine M+H;M+H Multiple InChIKey=NETZHAKZCGBWSS-CEDHKZHLSA-N;NA 358.2013 107 3;3 358.2065_29 0 1255920.8 3042582.6 1895177.1 1239791.7 0 0 0 0 0 15013634.5 0 0 0 0 0 0 0 2470946.1 0 0 0 0 5043392.6 0 2948885.2 3195791.1 0 0 15574366.4 0 0 5638366.5 0 0 4724503.5 5046419.6 0 0 0 0 0 0 0 0 0 0 0 2363220.6 2067506.1 2466798.9 2555258.9 7714853 6433284.1 0 0 0 0 0 0 0 3004884.6 0 0 0 0 0 0 1446993.9 1753468.1 3140084.7 0 0 0 7711761.2 6298938 0 0 1393248.3 0 0 0 0 0 0 0 0 0 0 0 0 4132987 1866371 0 0 550608.2 0 4749148.7 3729307.6 0 1431987.3 2449616.5 2932501.7 0 0 0 0 0 0 0 0 0 0 0 9504102 0 5389763.4 5483235.2 0 0 2343286.4 6312717.2 0 2596655.8 0 0 0 0 6076623.9 0 0 0 0 0 0 0 0 0 0 0 0 0 2025122.4 0 0 0 3689046.6 8280608.1 0 0 8285658.1 0 0 4211731 0 3240921.6 0 0 0 0 0 0 5150478.1 478304 11552066.3 0 0 0 5810420.9 0 571118.9 0 0 4504113.6 0 7737081.4 7253301 0 0 0 0 0 0 0 0 0 0 0 0 8562186.4 0 0 0 0 0 0 1519639.3 1549689.5 0 1685820.9 2050487.5 1778844.4 0 0 0 0 0 0 0 6650570.6 0 0 0 0 0 0 0 0 0 0 0 0 4742958.6 5052305.8 0 0 8708563.7 0 0 0 0 0 0 0 0 0 0 0 9407675.6 0 0 0 0 1296610.3 1467467.7 0 0 358.2065_29 C15267 (17Z)-311-Dioxopregna-417(20)-dien-21-oic acid methyl ester M_[+2] Unique NA 358.2065 29 2 358.2408_26.6 0 0 6340530.7 568323.4 0 0 0 0 0 0 6893995.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2542611.4 650408.5 0 0 6899307.2 0 0 3848559 0 0 2444280.6 2347835.5 0 0 85934.8 0 0 0 0 0 0 0 0 6975790.6 1486477.7 0 0 1379993.6 1999450.5 0 0 0 1793791.8 6717109.4 0 0 0 0 0 0 0 0 0 7079351.3 0 0 0 0 0 10652811.3 1905126.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1186878.8 0 0 0 973747.4 2774914.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7412258.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 461959.4 1975934.3 0 0 3892593.9 5801234.3 0 1448378.1 0 0 0 0 0 0 0 0 1410393.1 0 5118519.7 0 0 0 1390631.7 495960 0 0 3738681.5 0 3568610.2 2450402.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 466158.3 0 0 0 6790436.7 498908.3 0 0 0 0 0 3895445 0 0 2411573.6 2129263.9 0 0 0 0 0 0 0 0 0 0 1871175.3 3006877.1 0 0 8594204.8 0 0 0 0 0 0 0 0 0 0 0 2070903.6 1844944.9 0 0 0 77347.7 0 0 0 358.2408_26.6 C07360;C08707 Oxybutynin;Songorine;Zongorine;Napellonine M+H;M+H Multiple InChIKey=XIQVNETUBQGFHX-UHFFFAOYSA-N;NA 358.2408 26.6 3;3 358.2585_32.1 12375148.2 10227284.3 6047729.6 6835214.7 9588602.3 18920192.2 10462860.2 5912154 17714008.4 38532075.7 14006524.3 12437336.5 6534294.4 5125643.8 13785627.2 7039308.3 7403044.9 17765921.8 20014353 13249397.9 22794498.8 39970548.6 10301251.7 14775470.4 15397593.9 9255228.8 7594041.7 21162166 48180950.3 16522709.2 12489880.7 9632875.6 30435506.5 14871299 18901178.3 21471657.7 17533568.1 19743705.6 8687934.1 19864209.6 13522160.3 19073421.7 16018428.9 16929129.4 27145983.5 20346536.2 9546023.4 10778402.7 10884339.1 5475757.6 5530404.6 12478915.6 8310344.3 691152.4 31051954 18243888.9 11180574.5 22513698.6 9755668.8 6850956.3 21634045.9 22646313.1 15215805.6 23848023.3 22125421.8 19752815.9 14667796 6345663.1 11665172.3 23665363.2 21734007.3 19838665.9 23556385.6 22416474.9 10763170.2 8609366.2 11325173.8 19749272.6 8615569.5 20140335.8 26246834 18361613 26981113.8 7659386.2 30055094.1 14268873.6 29555761.1 3615728 23146678.2 17207522.5 0 14059350.9 130159.9 13444285.3 17623640.7 25341.1 10779233.3 7642849.9 5521805.6 11288275.5 9431879.7 2592694.8 1138948.9 14575343.9 17017823.8 13705137.7 16793390.7 22873733.4 14365435.4 26081738.5 26733545.4 11329591.6 22262900.8 13622397.2 10916962.9 22187979.8 23089710.5 7806355.2 25706855.4 18400579.9 15847279.3 17753031.3 10157772.4 2074557.2 12805927.7 19426145.1 21266811.8 3546273.8 5122671.4 23195887.4 5462733 39652156.5 20170584.9 26417223.5 6721670.7 32452373.1 13741762.9 2172042.4 20027787.9 17871677 29341417.7 31464299.5 12691666 5025460.9 23291797.1 15404226.2 6340183.5 8486426.2 13632079.8 7498217.5 10918080.4 2755911.8 20133498.2 2711268 25850542.5 3002220.7 7210365.8 17100665.4 15096622.8 13722640.6 21610621.6 24920327.9 7165497.1 13153357.5 18001439.4 48927828.5 20739551.8 17238680.9 20180909.2 8596152.9 11011080.1 19931663.1 12447509.8 11755555.5 3144121.1 10398964.2 9694703.7 9227714.7 23618671.6 24748699.5 35597635.9 30342891.9 17767196.6 14513142.7 16088528.2 18261313.3 26344910.2 20807417.3 15753640.6 10388938 19872969.6 13182211.1 29249960.2 20098040.6 22332692.6 20344396 7100466.2 7151591.6 3722901.5 8668645.6 3015628 3968416.4 19717100.2 16004808.6 17071723.6 20235865.1 18966432.9 5976656.3 18038360 25378577.2 35284462.6 30293411.1 34850075.3 5541114.6 15848476.2 13963545.6 40050918.9 18237426.2 13515912.5 21254511.7 19266910.5 21594662.6 7482826.5 1849867.4 13136803.8 23899732 12413127.6 11411139.7 14284699 15717767.5 22792440.2 21357872.8 11892979.2 14595553.7 3756293.3 16724760.7 17994427.1 20976459.6 26383937.1 12975116.8 0 12320528.3 12220157.3 229054.7 9688587.9 8588132.6 14580372.3 358.2585_32.1 - - - - - 358.2585 32.1 4 358.2773_24.7 9290125.9 7547577 4980583.2 4492620.4 8103605.2 16791503.7 9981077.1 9796850.3 12975760.7 56727564.2 11725293.4 14196143.2 12458276.7 8178182.7 12987370.9 6603699.5 8279312.5 8475306.7 23844899.6 8738639.7 18102214.4 31549645.2 8857364 8599242.8 9234946.8 4958509.2 4981707.6 18573121.1 28973497.5 12044300.2 8729783.6 10945283.9 8500717.4 20916536.2 9568142.6 8414414 8376604.5 9503029.6 7379013.6 15867846.9 13312075.9 15633947.2 12470485.3 8836227.9 61753370.2 18729224.9 7074502.5 7128365.4 6212747.9 4633874.3 8989284.4 6591007.6 1571827.4 3810610.7 11725159.9 20310998.2 14016256.7 14900345.4 26795872.3 13224887.6 7947408.2 9160004.7 21708175.5 13135215.7 7798943.8 13142117.7 5195781.7 9562565.7 27711442.1 29157955.8 6855134.7 4995114.9 19422833.9 45518388.8 303547.5 0 2150409.3 26104082.4 5169777.5 14657446 17138455.7 14245014.2 8619723.3 3957423.7 15921979.7 6257676.3 14310513.8 10460468.2 11904705.1 27868144.3 3759458.9 18101705.9 1788162.9 45007541.4 4210714.5 6753544.4 5091105.1 2982283.5 1401696.4 9231267.2 7249855.6 0 0 10319819.8 29082884.3 19832164.9 9148848 5923278 21991023.9 12345065.3 9625480.3 3423736.3 10879225.1 9947124.9 5064152.3 19302154.8 11168326.3 17618943.5 6254775.5 18148523.8 6503842.5 21807369.3 6757634.9 0 28676043.7 19156697.1 17533035.2 3508175.8 5292673.9 16582568.8 18236589.9 25584316.3 25959516.3 3849029.4 16809568.5 19590119.9 7237683.6 38356341.4 18881379 28908737.4 3646307.5 23909302.7 5608379.9 23141432.9 4847340.8 21857983.2 0 0 4307669.2 12621726.2 378784 2345525.2 1821246.5 6128789.2 7811828.8 5222590 6894950.5 15655711.9 12915577.4 6299014.8 17092082.6 7049001.5 5039708.2 13736209.6 10334314.8 49622965.7 11776125 10430052.2 9383147.6 5171005.3 13874730.2 19828060.4 16707399.3 3235853.1 3699572.5 16887541.2 3889196.8 7067146.8 34849325 16004189.1 12538297.8 47183446.5 11558384.3 16184273.2 5699152.6 23146446.4 15042043.5 22461716.9 30327574.5 4512842.2 8383220.5 18766422.3 3917274.3 7262148.9 12170708.8 19113764.3 3563879.4 1057925.6 10396301.2 5582553.7 0 0 26495471.8 6832872.8 23148958.9 30535347 11288672.7 5725823.6 12800205.1 1766501.5 5488945.9 6215242.6 0 8793191.1 6913809.2 20627719.5 10675125.5 33344218.8 14364811.1 22544800.5 20307085 12531190.3 0 0 5367265.8 9909880.6 17023627.9 7214311.6 12975383.2 35485687 33876480.1 35502913.6 18796037.2 13377343.5 0 18690996.7 17078877.1 14483732.3 2530140.5 5336050.5 528713.8 11338672.5 20535988.6 867782.1 1106222.7 7310558.6 7647948.5 358.2773_24.7 C01953;C03681;C04042;C05479;C07628;C10839;C14475;C14962;C15012;C15108;C15156;C15186;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;Dimethisterone;Dimethisterone anhydrous;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;5alpha17alpha-Pregn-2-en-20-yn-17-ol acetate;17alpha-Ethynyl-5alpha-androst-2-en 17beta-acetate;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+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+NH4;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+NH4;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H Multiple InChIKey=ORNBQBCIOKFOEO-STZXPNGSSA-N;InChIKey=XMRPGKVKISIQBV-BJMCWZGWSA-N;InChIKey=RWBRUCCWZPSBFC-SJOKZOANSA-N;NA;NA;NA;InChIKey=IVFYLRMMHVYGJH-VLOLGRDOSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA 358.2773 24.7 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 358.2822_27.7 11828861.4 9217332.9 874742.9 6053567.1 5980401.4 11732706.1 8526047.9 25410778.3 16379092.5 0 0 12478258.7 1682542.1 1912402.9 7868806.4 11469779.3 0 8179530.5 20392164.9 7742934.3 1367376.7 2248978.4 7675545.6 36755432.4 2090927.5 5934042.3 6588394.5 12364164.9 2216296.7 0 0 26694349.8 0 694010.8 2076008.6 0 27744737 123398.2 10085895.4 7931961.7 8237313.7 14289762.8 9292402.6 5511054.3 0 10534254.7 11564768.7 1931962.9 2767841.2 1474748.7 8822115.9 5090269.2 3826911.2 4291522.6 12879173.8 0 4388442.7 4608418.1 0 18454992.9 4658683.3 28458390.4 0 12702853 7937023.4 11520371.4 13569188 11138796.5 0 0 37184418.3 11732843.1 1977157.9 2630975.9 2682331.6 1391350.4 18710102.6 2414448 10873304.7 5977630.9 0 9255696.4 3428792.4 2954346.3 6289981.7 11449356.6 4373447.2 2195348.9 41629802.2 1467289.8 19838320.8 0 17290922.1 1939266.6 3138711.1 8839666.6 1350039.4 4192884.8 5689424.7 5283117.5 5149035.6 2907899.8 3568287.8 13821125.2 5549932.4 19020977.8 17981491.7 2166025.4 2527022.6 21597614.7 1512695.1 30692437.9 3396920.2 9933174.4 1052999.8 2853216.2 17949337.2 2762217.9 3081197.1 15846379.4 13439103 3933469.7 4391342 3254942 3753657.1 3973083.7 11412113.8 3786560.7 1138202.3 13666492.2 3915074.7 6918625.6 4003330 45182028.6 3326153.9 7217202.5 16668814.2 0 17487669 0 3666666.3 2497546.7 14227902.2 0 4039627.3 2010654.8 4362322.5 488752 8853107.1 5586707.1 4490011 4259386.7 28805602.1 10943149.2 4771073.3 9118631 20741548.1 14558660.1 7363669.8 4411535.2 2136226.4 11412630.3 3151193.4 7303601 19255282.3 2414365.4 1196951.1 4799421.1 9209179.1 19947583 1758704.4 1063456.2 2031592.4 6615707.1 5338740.6 2734693 5408465.8 3647432.8 8540120.8 4309987.4 5880095.3 1220298.4 4974668.4 6095515.3 28134764.5 12754728.8 5407850.5 1254488 6445909.8 13732993.9 6234978.4 11270032.8 45916689.9 25270969.7 3911917.4 3413418.3 3281715 0 6278318.7 6540505.1 3548880.2 4823597.1 4543044.9 4845085.9 9672015.6 4633442.9 21684220.6 12093418.8 4774769.5 15736692.9 11192596.9 12540645.8 56190905.6 2539413.7 4321972.5 3486168.9 6252785.4 9056355.6 4483570.5 13347153.8 4475543.5 19616330.9 5036130.5 5520534.1 3396400 31717340.5 3627101.2 4192199.4 5406738.3 5210635.4 10098288 3503595.8 5698756.2 5491693.4 0 3284133.9 8474318.7 22356548.5 8588262 9001965.7 10412927.2 2790808.1 3593319.1 5807592.5 3712853.1 5795502 11999453.6 358.2822_27.7 C16185 (4Z7Z10Z13Z16Z19Z)-Docosahexaenoic acid ethyl ester;DHA ethyl ester M_[+2] Unique NA 358.2822 27.7 2 358.295_26.6 8066540.9 6642068.7 6665581.4 6520797.1 8953295.2 44843299.9 12440189.4 9052892.2 15264947.8 22318783.3 9377873.6 8599348.3 10473523 3461996.7 9563896.1 349808.7 4688796.7 12732910.5 18425002.2 4977144.3 5153037.3 63511059.2 6292945.4 3051860.5 6155195.9 9785359.8 11489805.4 16342110.9 74587428.8 9704977.5 7856736 1732333.6 15717330.9 1405823 8082786.1 9444904 9915157.5 8078637.1 5746440.5 21684731 12109045.5 10677510.1 18366180.1 4845157.7 19201145.6 74322179.8 1439799 4292783.3 5260110.6 4683434.2 8480499.1 2409411.8 4447028.6 10969742.7 32997592.6 19938008.6 13010915.6 17295550 2901574.3 4762985.2 14111802.8 16586167.1 21748017.9 27861743.8 15141906.3 11120059.8 21660804.2 11209720.3 4744794.7 18509782.5 15219176.3 15250495.7 18259880.7 20894565.3 7076519.7 7995023 4471213.8 19127696.3 3036643.3 12604816.8 1713616.8 9451076 35647270.3 395154.5 24102826.2 24361297.5 24231812.4 22517136.5 9155052.5 14549050.7 2132074.3 3554217.7 1548421.5 15486185.4 2076629.1 0 16076722.9 11296647.1 7971242 10627929.1 4205524.6 6853944.8 11129054.3 16048988.2 4138391.6 4331479.1 6871392.9 24298450.2 4671536.5 8946270.6 38262244.2 4801964.6 43912288 1555014.8 5158844.5 22431805.1 24949373.4 5702109.1 27652592.2 16812950.7 11794284.4 11787112.9 3596346.6 10588278.6 13757443.5 25410030 11089600.5 1330114.4 3038080.1 8308908.5 3660054.7 30022523.6 32025442.5 14735778.7 5627047.3 21813808.6 4297920.9 14365896.8 12896580.7 1701704.1 4595850.5 34507611.8 11060976 13533529.8 5100518.4 26031232.9 6781016.1 10536360.2 0 2018639.5 4428591.8 0 34219795.2 10941414.9 2060237.2 5554810.1 0 7444993 6125948.6 14335053.6 22645184.3 9276677 0 0 40846431.7 31033191.7 9076890 8040260.3 15322803.1 6028125.9 0 15735839.6 14658125.6 3128877.7 0 21948559.7 0 11994089.5 52005621.2 38861674.7 18716631.2 23915318.6 11846764.1 17180532.2 19026764.9 5100524.3 29383555.9 14197773.8 36948965.2 4577856.5 8648979.6 1364914.4 35886445.6 16079784.3 20037886.7 32441268.9 8525831.6 117694.3 4255081.1 9435255.6 11274925.6 9102785.8 12795833.1 7277570.1 16668858.6 15405564.2 10685211.1 8507693.5 11860280.9 12507278.2 8024469.9 8575310.1 125957706.7 7883974.2 10654112.6 11126154.5 13754437 9833205.8 15484910.4 17656652.4 9293842.9 10591582.2 9989117.1 9792664.5 7360797.5 12571600.6 11823711 9689809.3 9807662.8 13665197.3 10419077.1 14868775.8 21277459.7 9260810.6 8045077.2 12663704.2 50310600.6 11822508.1 14318013.6 10034354.8 9107028.5 9950964.6 8908206.8 9067374.2 11496868.9 9269993.1 10455571.3 358.295_26.6 C01601 Nonanoic acid;Nonanoate;Pelargonic acid 2M+ACN+H Unique InChIKey=FBUKVWPVBMHYJY-UHFFFAOYSA-N 358.295 26.6 4 358.3033_26.4 14774401.2 4637161.1 14695158.6 9884062.8 12283047.5 11395661.8 7743438.3 16282180.2 14151385.1 16967306.1 6235821.5 14654137.8 15023711 13878823 13454214.1 16573971.7 12015154.1 17410476.7 15758594 26839918.9 25119910.4 17628329.4 12165934.6 14110310.4 18805802.9 2614352.5 22601143.5 19461037.9 17834316.1 8767522.6 19838003 16398708.1 12455748.6 23813788.2 15995345.4 12013869.9 19204554.6 22182812.3 11989870.8 15905359.8 10683786 15695871.1 17236884.7 19287472.5 14676220.1 13325160.9 19091050.1 10603430.1 8232371.3 6336903.6 6413696.7 6270982 8352679.2 24278698.1 15693379.5 12080662.4 16858282.7 17067756.8 12420289.3 14292449.8 13324998.4 18693309.1 11583795.6 15540556.7 13597752.4 19701224.2 11134577.2 14184204.3 14076053.3 16825622.1 15302282.7 14688173.2 11746719 15369377.3 2743254.2 25963682.8 10171965.7 13134503.5 17574846.8 20051860.4 13764169.1 13740237.2 14782119.7 13709496.3 10744438.4 8683636.8 12016071.3 12887047.7 18244295 13731776.7 13212635.9 15799629 12214421.9 11753875.1 16455198.6 18828977.8 23243414.1 10595102.1 35624476.5 6628701 7377731.5 0 12355528.9 13360815.3 26026187.7 19160208.8 13459768.1 16010839.8 16405314.4 16912447.8 12692865.5 12599433.4 12446408.9 12875307.7 14736148 11381933.4 14315837.2 12213570.5 18037652.3 13438328.5 11943830.4 14721438.6 12932738.6 13292187 14153708.6 40430070.7 11564671.4 13395425.8 14891817.8 15496634.1 13340173.1 13356118.8 11179721.9 13674545.2 18090617.4 18739889.3 14077646.7 5731102.1 12784121.2 14757747.5 12687146.7 14678601.5 11852562.4 11036182.2 14481457.8 31136571.8 14066959.3 0 9130159.8 3348095.1 0 24409560.8 19119556.1 13094978.5 11637326.2 15247076.3 18463945.9 13250274.8 13999816.1 19127937 12274632 11090684.2 13685171.9 26042698.9 13934317.9 20746828.6 18111124.3 19697104.8 16942349.7 14130970.6 17701070.5 12991956.8 12309424.4 8301926.6 7647972.1 11785742.9 20968823.3 14962025.1 20526503.7 13644318.5 10971028.8 11734406.8 16044897.3 17419434.9 20772214 15357081 16408010.6 15428702.6 11409529.4 15432779.9 10371920.8 15102933.7 16941561 21225214.8 24587853.8 12966818.4 3268972.5 3195647.4 5146122.6 7610474.2 8529974.5 15094040.7 14044633.6 10595235.7 10512213.7 12953499.1 13817848.3 12950414 10528717.5 14382060.2 15199771.1 14040763.3 7164636.6 12986763.9 18378983 11250322.6 12794013 14111242.5 16106865.4 13434674 15947515.8 13141185.7 6113258.6 26539041.3 9492417.7 17390933.5 12091515.2 14716661.5 16545079.9 27715834.4 17185803.4 27558190.9 12022859.3 14669017.6 6730561.4 12899207.8 8312486.2 23438324.7 10118379.4 15385350.1 14127462 16472662.4 13418766.4 22444482.7 0 6877074.9 23057102.9 358.3033_26.4 - - - - - 358.3033 26.4 4 358.3679_23.8 28556311.6 6327833.1 3208304.4 3878701.1 8340858.3 7365585.6 5830773.8 7113774.2 7003571.4 6381967.7 6051970.5 16927844.8 6876518.4 8530467.1 6547796.4 6730181.8 5886432.6 6872877.3 6818486.1 6665184.5 6639070.3 6794882.8 6713570.9 6893755.2 7383662.6 3430335.8 3224470.9 8606931.2 7824156.4 6117829.5 8792514.3 6098821.8 6396066.1 5904692.5 7200096.7 9113831.9 6428091.2 7122591.1 6635561.9 5089404.5 6901194.6 6684849.2 6749267.5 8426900.2 6136539.2 6912989.7 5889215.1 5596003.5 5533671.5 4729462.8 5841459.9 5008326.3 8432510.5 4884085.3 8859145.8 6085287.1 9395462.7 7802387.2 8567301.1 12941937.4 9826232.6 8476645.9 5401286.6 9410598.2 4663868.2 8779312.1 5233131.6 12067060.2 5924687.1 5969308.3 7318373.2 7305509.6 7473256.6 12950199.2 2914850.1 1157459.5 6526997.2 8294874.7 7941842.7 15060451.2 6118468.7 5560771 17171509.1 5474294.7 9918965 3376583 6049233.6 7989857.2 10179473.4 4685814.4 7010656.7 6264600.8 5561672.6 7628976.9 6020410.4 5729718.7 6400634.6 0 18925.1 6205275.3 3877481 0 1040087.7 13750339.9 6945080.3 6498482.9 12757626.9 6805638.8 10117014 6163186.5 6439648.7 6910215.7 5410689.1 11997310.4 4906392.3 6485069.1 5908168.6 6402986.9 5867906.7 6326988.2 7369406.1 6423265.9 5848213.1 985219.5 5717371.3 4644220.5 8038540.6 7197877.6 6656491.9 11688839 6216780 4781974.7 4034508.2 7456769.1 7178517.7 14315778.4 8574711.5 0 7643150.9 3448843.3 12254029.1 5407793.6 7097536.4 5988697 9345751.7 5552609.8 6046819.8 11463204.6 8548378 2367659.2 823864.3 4546570.5 9798652.7 9324110.9 7780713.6 7706420.4 7909671.9 5310329.4 10648219 7060818.1 11197499.5 5311073.6 5504476.5 17247782.9 7572618.7 9986248.1 11297744.7 6660930.2 6496011.2 5976475.1 5543896.3 6184570.5 6211803.4 0 1182149.1 12655390.8 8116983.2 5048374.6 5944168.1 6217377.9 10496792.3 6289102.5 5549664.3 13447354.4 12969751.8 7861895.1 7022628.9 12328197.9 6245032.8 6547249.5 9233364.4 6856573.5 9366345.8 6138922.6 7923431.6 6043453.3 3413699.6 5464682.1 1417583.9 6255313.6 3774507.7 3980503.2 7081222 5771755.9 8685003.5 6796447.6 6342375.3 6567488.8 6967135.1 6770705.2 6925739.4 6107934.2 5956863.2 6938652 6280742.3 6685317 5994415 6604834.2 6564996.2 6708368.1 6405715.4 5290685.1 4482718.4 4051185.7 6400943.1 6566061.4 6325655.1 5944109.3 9284513.9 6690052.8 7090322.8 8348586.5 6683141.6 8021302.2 0 6008172.4 8438113.3 7558103 5831221.3 5788605.9 6599082.6 9009014.8 6478763.8 3733930.6 3742515.8 5355953.6 30279972.8 358.3679_23.8 C01633;C08281 1-Decanol;n-Decanol;Decyl alcohol;Docosanoic acid;Docosanoate;Behenic acid 2M+ACN+H;M+NH4 Multiple InChIKey=MWKFXSUHUHTGQN-UHFFFAOYSA-N;InChIKey=UKMSUNONTOPOIO-UHFFFAOYSA-N 358.3679 23.8 4;4 358.6886_50.7 0 0 0 0 5120709.7 3116943.5 0 5291805.5 11294189.7 4939284.2 1898307.7 981052.9 1297175.8 596779.3 643166.3 2160137.8 216638.4 2663439.2 3087328.7 0 3290099 4982769.4 1558624.2 1523773.2 1099540.6 0 0 0 499367.2 1402312.2 183358.9 2937431.3 2921100.5 2615239.1 1843202.6 4943985.3 54295.7 0 783261.2 88774.7 2609983.3 3142523.6 2307722.5 1750540.6 6433572 2646514.4 0 4114600 0 0 0 0 0 0 4477084 2039293.5 1997246.1 4930121.5 1985883.7 4022768.5 5696229.7 740682.2 2636273.4 4542043.7 1780930.6 2056328.6 3375129.4 1315956.9 494585.3 5017457.2 4189507.2 2023931.2 106247.9 316692.4 0 0 2685622.8 3943255.9 679299.2 348725 161391.1 1974991.6 5545479.5 220003.5 851780 676915 5921254.2 564678.2 1701351.7 420714 210442.2 198778.3 529565.6 1490284.1 10847198.1 683696.1 740122.9 0 0 0 0 0 0 4870429.6 660832 3410636.4 1098675.9 782633.4 575271.6 723559.9 516443.3 833115.3 2495861.8 3653110.8 926433.7 494106.8 2996331.4 755818.6 10449200.2 683178.2 3081394.5 947161.9 2330379.7 0 2871972.4 1564748.7 0 632174.3 5650059.7 920381.4 8287742.1 2384137.8 754300.9 575203.6 1728816.7 3711764.9 1451568.7 0 670097.4 834489.3 6351178.1 532350.1 774970.1 2696107.4 0 1201497.1 0 0 0 0 0 0 829567.8 1895609.4 0 772480.6 1115618.9 980007.3 944071.2 783648.2 2925488.8 683397.1 2205699.1 6021767.6 1035251.4 0 1228445.9 1307724.6 2158848.2 12862650.5 2567108.1 2566337.7 1044261.1 0 0 1678417.8 0 6123448.5 1687802.8 2356214.4 1191283.2 776875.8 2203940.6 606274.3 3226884.7 0 1637478.2 0 1649917.7 0 1556100.5 1146841.1 0 1531134.2 1220175.6 740971.1 0 0 0 0 0 0 823856.4 1304806.5 5543781.5 6922487.4 613548.4 859546.8 0 739170.3 1263149.1 877048.6 0 1207950 0 1321366.1 0 6539054.6 2082884.1 0 2082792.6 1712743.9 0 0 1449513.2 0 0 5075814.3 820564.3 3535663 319009.2 2359046.5 777166.8 0 0 681457.9 2079794.4 0 1831516.3 542193.8 2173057.2 0 2635178.1 0 0 0 1510757.9 358.6886_50.7 - - - - - 358.6886 50.7 4 358.7445_51.9 0 9207502 6037564.9 1844741.5 1999093.7 9772689.6 13842814.8 5211317 2443815.7 3654850.2 6378389.3 5372570.6 11753492.2 990410 3980432.1 5399967.5 5448836.7 16425491.9 8013598.5 10774186 5637386.2 6978516.1 9770341.3 16733281.8 9772130.3 2662072.3 587520.7 5938134.5 13555100.3 13870729.9 2282763.8 9395875.2 19104804 5341129.4 2406555 8666238.8 17300607.1 22903777.7 8972317.6 10802639.6 6456273 6831228.8 1110541.5 7390017.2 12581535.1 7300112.5 11903521.7 9471753.4 3772632.8 1944142.2 8723373 6461248.7 8220267.8 8485124.2 10613868.7 20064321 16121633.4 14449767.7 0 9947196.5 3158021.3 21314176 4336696.3 2423848.3 8738540.2 7635306.2 7093945.8 2673571.1 8497623.9 4965582.3 6917795.1 4503077.3 2078607.9 14018745.1 678900.2 10470004.9 0 2757965.3 8546901 6873061 14110464.3 14539186.4 2220857 6462022.8 6263175.1 2087622.8 2797829.4 6070211.1 8426362.1 14155553.7 9181179.2 12496138.8 4598511.1 6364783.4 12626716.1 15779120.1 3643274.5 499134.2 624867.5 10695653.4 15559814.3 3643532.9 5276343.6 3140358.9 5315869.1 23153198 14139353.3 8805515.3 2263073.8 1196558.7 13584895.9 10341210.3 6722565.2 5593040.5 4504363.8 4188205.2 8921827.3 8477102.9 12029931.5 12172668.2 742264.3 6741687.2 11240410.6 2026762.9 0 10459324.9 0 5260772.8 11944614.7 9730447.8 10152368.9 8723350.5 12358868.7 8870031.9 4041566.2 2480012.1 6646500 0 2117281.3 4429634.1 2787762.7 10851568.2 3263011 11699174.8 17800987.5 3809648.5 7573038.7 415647.9 14612157.8 9101953.8 0 3000631.6 7992600.2 0 8497062.4 17377856.8 2088561 4162344.5 3152896.7 2125022 13823966.2 24036111.2 6181853.1 1642159.7 9821085.8 4286564 9909740.5 2330695.8 19706519.1 12973573.1 14236593.6 4348098.1 9787974.3 3753195.6 4358026.1 13400946.5 4113686.9 6012454.6 8738417.2 3221018.6 16251981 6534899.6 5838535.8 10228818.2 1722680.1 7199780.2 1200242.9 4750730.9 10449413.6 8119853.6 13828476.5 8073937.1 11711120.9 3647153.2 7218730.1 4088584.4 4197976 7792115.4 9828772.6 16272340.8 10565983.8 5930041.7 8278959.3 11222126.4 12929934.9 16471145.1 11582280.6 5514312.1 12772618.2 3799857.5 15131933.2 6655200.4 1540151.2 5188161.4 7083568.6 10618571.3 4794269.5 17259601.2 9894560.7 12156876.1 3453932.7 5134788.7 2174854.5 620008 0 1505004.6 0 5244410 4215409.7 0 11853077.5 6937747.3 375882.8 15059547.9 0 9917117.1 1364077 6993303 5431084.5 2011964.2 13891723.2 2666366.8 5691060.1 88616.7 10282195.5 13147997.9 0 358.7445_51.9 - - - - - 358.7445 51.9 4 358.7528_57 0 5193643.6 3077348.8 2457823.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2511616 2723498.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11050264.8 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3645127.6 3266394.5 4337227.1 2201486 5997287.7 2495594.8 3693827.8 2712817.3 2437573.4 4562500.8 4652650.1 3654855.2 2293479.5 6378523.4 6480777.5 4141817 1648334.5 4280509 3601548.3 4338627.1 7094078.8 2673950.9 3951733.1 4422453 4347775.8 4285476.2 1898953.7 2869851.7 5130791.7 4138405 0 3083639.9 5110337 5033971.6 2324133.6 4288476.3 5101304 1752443.3 2585973 4290994.6 3406100.9 3648248.7 3774023 358.8428_57.7 - - - - - 358.8428 57.7 4 358.9338_59.5 11131929 41324997.8 31640893.6 30756312.6 6881814.9 8219972 5930713.5 8755899.3 6844071.1 6132185.2 5422970.1 6043467 6610493.7 5669035.1 5122050.4 5090991.1 8400107.9 8942614.6 9283708.7 6637401.1 8627294.9 6132063.6 4062314.3 5895221 8918203 25041678.9 25097624.9 11485858.1 6965899.8 4828956 7089081.7 7660822.9 9480864.8 5123828.7 7442106 5874494.6 6263600.7 7415496.7 5075319.2 6074049.5 6362863.7 5985975.8 6398132.1 9174043.1 7830396.5 9964676.6 12277697.7 9469490.9 26977969.1 28280868.7 51559454.7 32520238.6 30265849.4 31206034.5 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7486211.7 5300173.6 2913259.5 5660783.3 5216490.3 11699886.3 7674267.1 7727973 7116962 5330575.2 5390327.3 7158736.9 9629736 8873977.3 9021162.9 5087889.7 5073284.3 6910723.3 3546856.7 4092564.4 29434155.5 28187739.6 6294315.3 9231039 5487658.2 10065070.4 10490967.1 7434248.8 7858847.6 6804266.2 4582735.2 9603550.2 11459494.6 6709691.6 8854754.2 3905665.2 6389451.5 6122813.7 10498368.7 9115619.8 12063328.4 10295101.6 7819119.8 36997493.6 36265736.5 38388956.1 42397596.4 31026301.9 29510365.8 7685514.8 0 6496742.2 5829643.2 5619516.3 3247099.1 5812973 4408714.5 8572573.7 4988680.2 12192238.8 8342055.4 8206731.6 6198471.6 5245788.9 6678903.1 10101280.5 10016179.6 6174774.9 9335174.9 21588385.7 32276339.3 8285516.8 9573026.1 4763115.8 5564134 4536429.9 4303143.9 7115235.8 18539392.9 8262087.3 6306008.6 3744807 8491789.2 12155162.4 3381870 5827670.8 8648373.9 7807404.9 9216059 5113518.9 30833092.9 29979546.7 39329185 6109218.1 358.9338_59.5 - - - - - 358.9338 59.5 4 359.0687_74.8 0 0 0 0 0 0 0 0 0 0 0 382134.7 189782.4 0 1254195.4 0 0 271788.8 169125.9 0 3087234.7 2252422.4 0 0 0 0 0 0 371204.5 0 1585026.8 228697.4 0 0 385327.7 0 811750.8 0 197045 0 0 262636.3 186750.7 160984.5 442002.1 317656.6 595237 0 0 0 0 0 0 0 0 47175 0 0 1498585.8 0 1243075 0 0 0 0 0 0 0 1545864.3 125697.3 0 0 545700.9 0 0 0 1252776.3 1157512.1 0 1858051.5 0 0 403461.7 0 0 0 0 0 462340.9 0 351747 0 0 487310 0 74953.2 0 0 0 0 0 0 0 0 0 0 0 0 0 212805.2 0 0 325714.8 439599.2 0 570970.4 0 0 0 0 499257.4 224963.1 0 0 0 0 712705.4 0 0 434919.6 679522.1 0 235168 958157.9 0 0 0 1777588.3 0 3632956.2 417962.6 633996.2 0 0 0 477231.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1390774.7 0 0 0 2105710.5 563885 0 0 0 0 0 0 11757.2 0 0 0 0 0 320084.4 772827.9 0 101496.1 0 0 0 0 237788.3 0 0 0 0 286215.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1094754.6 0 0 0 0 0 102438.3 0 0 0 735148.7 0 0 752326.9 0 0 0 0 133998.3 341452.2 1555650.9 0 0 0 0 0 0 0 0 436141.7 0 0 0 0 0 0 359.0687_74.8 C18378;C19808 Menadione sodium bisulfite;Glucovanillin M+2ACN+H;M+2Na-H Multiple NA;NA 359.0687 74.8 4;4 359.0915_77.3 11979637.3 4856409.9 8952470.8 8421814.3 11770560.6 11827407.4 12117083.5 12167631.4 11561281.5 0 13385792.9 12467598.7 14003103.6 13597679.3 13707377.7 14878963.7 11019576.2 12996609.3 11662788 12548754.9 11372645.6 11112565.1 10994287.1 13975237.5 12030056.9 6535650.5 6699109.6 12034910.7 10064574.3 11709759.7 11949430.7 10818150.1 12210174.8 10819521.6 18222674.7 11310414.1 13657060.9 13765278.4 14462416 14671624.9 16246994.3 10699208.4 12876321.4 10969273.9 12004016.2 12392911.5 10826523.9 9116502.6 7390041.7 6933647.9 4390354.7 5526865.2 5917454.5 6108755.6 13539822.6 12113216.3 11923354.5 10605859.1 12123714.8 12261838.3 11171335.7 10857973.4 13040517.5 12469002.5 11866156.4 16509317.4 9134304.6 12416606.6 12484047.9 14125372.8 11477917.3 11868464 12375449 10724479.1 5266751.3 6649586.6 12915612.9 12844731.9 9922887.5 10638984.5 11867675 12236247 21966970.8 13126633.1 12006002.7 7455467.9 12649865.7 11240575.7 13081153.6 10887203.7 15055953 13631031.4 10342924.1 10364952.9 11962950.9 11059462.2 9695972.4 6937042.4 6896199.5 6454860.7 7115850.8 7940166.9 8515943.4 11561783.5 10836407.2 11364947.9 11774091.5 10305296.1 9903857.6 10779534.9 11519006.9 11947748.7 11407145.6 10122796.3 10971689.8 10662128.3 11497447.8 11823508.3 11335428.2 9924776.7 9902633.9 12890545 10222804.9 8587316.6 12004302.6 10477686.4 32091779.1 11664574.3 11213426.6 10035184.2 11345281.1 10099662.1 12182536.5 12354243.9 11515369.2 10889622.9 12023854 17866788.4 10404591.1 12426206.7 11298436.9 11491819.8 10226922.1 11721816.8 11863814.3 12406271.3 10359615.5 10379073.1 8164237.8 2846898.3 12851387.5 2331319.1 9728716.9 11436148 15036698.8 12231621.5 10613823.7 11905341.6 10079900.4 12348216.7 10256847.1 10393084.4 12275776.1 14224782.6 14617291.8 19288572.5 11704402.3 12650933.7 12000157.9 10778135.9 12975920.2 14113409.4 13327332.9 7302795 4476960.1 13613238.7 12919938.6 12805439.2 10497011.7 10688216 12499358.6 13121618.2 13263226.1 11644303 10122703.5 13235130.2 12125470.3 11713244.2 10761131.9 12265785.8 11196273.5 14037878.4 11867805.5 9082639 11396013.7 9651075.3 11725341.5 12539390.8 3503833.3 7334418.6 8910585.9 8783325 11284761 11773058.7 11587263.2 12219788.6 10683103.1 13031521 11017051.3 12496904.9 10520872.1 10872851.2 10041743 10988190.5 10843706 10466639.3 10929778.8 11657239.9 11252299.2 11439430.7 11716501.6 10684811.1 8667334.5 8934707.3 12653098.2 11265802.2 11183479.8 11691475.3 11750392.9 11249089.3 11842195.7 9620880 12001131.3 11385052.6 33302244.2 11241809 11269113.5 12053825.4 12404781.3 11179660.4 11717296.3 10609126.2 11950382.5 9305235.9 9293783.5 8117073.8 12018048.8 359.0915_77.3 C08554 Miraxanthin-I M+H Unique NA 359.0915 77.3 3 359.0989_80.7 3090312.9 2309854.8 0 0 2239194.4 0 0 0 0 2159462.5 0 9228173.6 2351124.4 0 6936123 0 2150303.7 0 0 15358433 9045693.3 0 2112846.7 0 2205126.1 0 0 0 2305984.9 0 2446688.7 0 0 3276219.8 0 0 4980577.9 0 0 0 2238651 7842040.5 0 2363283.6 2437955.7 9709478.5 2472220.6 2458582.8 0 0 0 0 0 0 0 0 0 0 6039983.1 998200.3 0 0 0 0 0 0 0 11185116.1 1300172.2 0 0 0 0 0 0 0 0 0 0 778644 0 0 0 0 7283649.5 962157.6 0 0 0 0 0 0 7403899.4 0 6441130 0 1150098.2 0 0 0 0 0 0 0 0 0 7927651.3 0 0 0 10866130.5 0 0 0 0 0 0 0 0 9375086 2936592.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5529302.8 0 0 0 5600315.8 5892760.7 0 0 0 0 0 0 0 0 0 0 0 0 0 1550172.5 0 0 0 0 0 0 0 0 10240342.6 0 9423879 0 0 1171334.9 0 0 0 5238304.1 0 0 0 0 0 0 0 0 0 0 0 0 5300211.1 0 11692313.1 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 984667.9 771037.6 0 0 0 0 0 0 7160845.7 0 0 0 0 0 0 0 359.0989_80.7 C04778 N1-(5-Phospho-alpha-D-ribosyl)-56-dimethylbenzimidazole;alpha-Ribazole 5-phosphate M+H Unique InChIKey=ZMRGXEJKZPRBPJ-SYQHCUMBSA-N 359.0989 80.7 3 359.164_87.1 0 409142.3 0 0 0 0 553692.6 0 648909.8 0 0 353761.2 0 393759.6 603995.7 493126.7 484990.5 602036.9 0 0 590692.4 0 493115.1 0 1466540.6 0 422483.5 574075.5 985935.3 0 548357.3 568650.2 0 495110.5 2496708.3 0 0 0 0 926659.9 0 782340.1 572240 330625.2 0 0 3507375.6 0 0 0 0 0 0 0 457441 272226.3 407463.7 433883 2533325.5 0 2271374.1 0 381393.9 486331.9 0 579792.3 559958.4 423769.8 0 597072.7 0 0 0 702434.6 0 0 569631 515513.6 2574325.2 0 0 0 2500362.8 513042.3 308743.9 599211.8 361749.8 562199.9 667507 591467.2 1987629.5 0 1510348.6 996762.7 0 273671.5 0 0 0 0 757509.3 0 150772.6 995355.4 0 0 944567.5 2412861.1 263693.6 1203039.4 906311.2 990542.8 864578.3 0 0 0 0 444983.4 441342.1 254420.8 832662.7 750267.7 1220464.4 0 1198510.8 614156.4 0 74740.9 757947.2 855830.4 374924.5 0 472352.8 231514 0 0 1114246.3 0 661477.7 0 694196.6 0 2348492.5 614465.6 720190.5 1261036.2 0 0 0 0 0 0 0 0 365925.9 547209.8 461047.1 489214.7 444129.6 427406 1857735.2 509751.7 0 608274.1 639487 1845077.9 2657718.8 582967.9 0 379968.5 993779.4 1257356.4 582477.6 0 0 524457.2 0 849186.4 449605.6 1138176.6 533830.4 0 555361.8 434863.3 530523 584638.8 0 3869117.4 605393.8 0 474665.9 415136.2 0 625671.1 438996.9 0 0 0 0 0 0 0 611430.3 742101.2 918598.7 433644 588870.1 568621.3 2016243.5 0 0 3181541.5 0 870460.9 1185095.6 688763.1 414476.7 614796.8 843743.8 734101.9 642445.9 0 0 0 781481.9 575812.6 0 582285.4 644101.2 533545.5 589927.4 412952.6 418856.3 378944.2 0 0 3471557 499631.6 0 449755.9 335718.1 431428.7 525564.8 0 0 0 1287766.9 359.164_87.1 C01675 Cilastatin M+H Unique InChIKey=DHSUYTOATWAVLW-WFVMDLQDSA-N 359.164 87.1 3 359.2044_108.5 0 792679.9 0 0 580005.5 0 412416.9 1058259.6 360798.4 490836.8 430173.8 642018.2 776676.8 1769152.9 473013.1 489931 409172.8 472013.1 597982.1 298718 390027.1 519226.9 459968.3 0 613344.9 0 295189.1 607367.2 560463.3 0 502173.9 544560.5 704403.5 396039.5 259279.9 0 0 576375.8 0 374210.6 684894.4 250921.5 613134 320196.4 611381.4 396785.6 345118.8 0 0 537213.2 0 0 0 0 378499.9 509342.5 308266.1 279057.1 877842.2 345593.9 1070836.4 0 657047.2 558223.6 309606.4 826857.4 1034425.9 489540.9 770416.5 964815.8 0 927607.3 777954.7 652488.7 114329.8 0 346014.4 744143.6 443865.8 357199.9 0 459491.6 364989.8 276656.3 767149 369833.2 279408.2 326316.1 474589.9 481671.6 239971.2 0 400162.2 515711.5 543677.7 916477.1 369457.2 139435.6 389301.2 0 387237 0 0 345739 268459.8 606777.1 468620.3 188278.6 452012.1 460537 930174.5 579718.5 688470.6 762581 0 437306.2 1005340.7 0 629882.5 297676.9 230758.7 0 450809.8 0 630751.3 172460.1 642263 488306.1 315759.6 607931 869656.9 0 583756.2 571491.3 543396.9 1056931.3 450667.8 82439.6 371835.4 1294872.8 900062.7 554002.2 632422 596251.9 442188.2 256685.1 0 0 0 0 59613.2 0 1145967.5 0 323035.9 242811.2 539709.4 424270.6 929418.5 832184.6 584108 339319.8 0 556486.9 0 254638.7 231133.4 591194.3 0 358471.5 539379.7 474241.3 376200.2 0 0 0 0 800715.4 244951.7 359327 737919.1 502542.5 719529.7 853753.5 450922.6 700099.4 0 1238459.1 555947.1 635320.3 636506.7 996596.5 548501.3 682348.5 626318 400488.4 0 786939.9 0 0 0 0 411579.8 487483.5 683133.5 586940.7 613024.9 628412.7 548869.4 499623.7 347438.5 554978.1 1748599.4 633178.1 437945.8 494470.6 507972.4 415395.6 1141581 400172.2 777003.5 548489.5 0 0 217666.6 389734.5 0 760336.4 536110.4 509299.5 823923.2 476919.7 443069.3 818855.3 170971 487424.1 273758.7 470781.2 0 228508.7 406822.3 631653.6 436001.4 445545.3 711454 531550.5 422747 359.2044_108.5 C08582;C09760;C10008;C13444;C14973;C15329;C18410 Bixin;Methyl (9-cis)-hydrogen-66-diapo-psipsi-carotenedioate;Kazinol A;Lasiodine A;Estradiol benzoate;17-beta-Estradiol 3-benzoate;17beta-Hydroxy-7alpha-mercaptoandrost-4-en-3-one 7-propionate;S-(17beta-Hydroxy-3-oxoandrost-4-en-7alpha-yl)propanethioate;21-Fluoro-11beta17-dihydroxy-6alpha-methylpregna-14-diene-320-dione;Etofenprox M+H-2H2O;M+H-2H2O;M+H+NH4;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O Multiple NA;NA;NA;NA;NA;NA;NA 359.2044 108.5 4;4;4;4;4;4;4 359.2213_26.9 0 35469176.5 26682587.4 25452860.5 4868452.7 0 5687871.3 0 0 0 62605701.8 0 0 0 0 0 0 0 22258530.1 0 5217934.4 0 5547974 32166051.9 0 29153868.4 27291893.6 9774848.4 0 62771445.6 0 5528274.2 29935316.4 0 0 27124490.1 28028162.4 0 0 0 0 0 0 0 0 0 4871721.5 0 24829647.5 24214166.5 42583861.6 41239924 27959006.3 30447518.6 0 0 7765544.5 0 0 0 0 17079421.7 0 0 0 0 0 0 0 0 17882197.6 0 0 0 34415906.1 27944823.6 0 0 0 0 7992616.9 0 0 0 0 0 0 0 0 0 0 18001451.2 0 0 0 0 0 29303571.9 28117850.7 48861402.2 42471106.1 30537851.3 30123522.6 894976.6 0 0 0 0 13086819.8 0 0 1254079.2 0 0 45236570 0 26324794.7 40177747 0 3397650.7 0 38349003.7 0 26847029.3 0 0 0 0 27414408.9 0 0 6361481.3 0 10775347.4 0 7797298.8 0 0 0 15686075.4 0 0 0 0 0 0 23491195.5 23691614.2 48727174.3 48986219.1 33223647.9 23385947.5 3023544.1 25897102.5 0 0 0 4457626.7 0 0 0 13337335.1 18814816.7 0 48363098.5 0 0 9891067.8 23875441.6 4652233.6 7952952.4 0 0 37930209.6 31172031.7 28353869.6 27711628.8 0 0 0 3645898.3 0 0 0 0 6515414.5 0 0 0 0 0 0 0 4953758 5856313.5 0 30620210.4 35779696.1 55487434.4 47777714.3 28564247.4 26054420.9 0 0 0 0 5515219.6 0 0 20120188.4 0 1352149.9 0 0 0 0 0 4343475.3 0 0 0 0 24543595.3 24037931.7 0 0 40929946.7 0 0 0 0 0 0 0 0 0 0 0 36033510.7 0 0 0 0 25751878.3 22373531.2 51250168.6 0 359.2213_26.9 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 359.2213 26.9 3;3;3 359.2782_25.9 7595050.1 0 0 0 6134340.7 0 3680567 8369729.1 7068834.5 15168620.9 5391957.2 8974660.2 664740.4 0 5574098.7 4614449.4 8512077.5 5988695.4 11775908.9 12743116.9 4306328.4 0 0 0 6790911.7 0 0 9485459.8 0 0 8150489.7 7138998.3 5740863.4 6301161.9 0 0 0 6505341.8 0 0 0 11210979.3 8373291.5 9724270.6 14147942.2 0 0 0 0 0 1204282.3 0 0 0 6794533.1 8596041 7379583.6 6063124.5 2064593.6 6570999.4 3880819.3 0 4402071.1 1946247.3 0 4189622.6 6954957.5 6630415.2 11054330.2 3737344.4 0 9062263.3 7340977 12783129 2027546.2 0 0 10261960.1 13336249.2 12660885.5 0 9510334.8 10224669.8 7556962.3 5957322.2 5837376.1 7949670.2 5577308 13592507.9 3961333.5 9206873.2 0 4709925.6 9080896.4 0 0 10488795.2 0 0 0 2272797.6 0 0 6856880.7 7950596 7347003.8 5408938.8 2656848.6 0 11225154.5 0 7190537.6 6402066.8 0 12430511.3 6664042 0 0 12042693 0 5046782 4905992.8 9407692.3 0 8913696.7 12231841.3 3401258.4 7269552.7 5704223.4 9386418.8 0 12076999.2 10688004.7 5956147.5 10451144.4 7432422.1 2944578.8 4867353.5 6209797.5 9283804.4 1770936.1 17901542.7 7025884.3 0 7706046.6 12263408.3 0 0 0 0 0 0 0 0 6849983.8 12024792.6 0 4762931.4 5975440.1 7574310.4 7065451.6 6005452.2 6911383.6 0 0 19764148.1 6998068.5 5912744.7 0 6680447.2 0 0 0 0 0 0 0 8157846.9 7683659.6 4544063.8 5246554 8344571.7 8937754.8 12032377 0 6275816.8 0 9153276.2 5266265.2 6412827.1 4442509.2 7143323.6 13615845.8 12675957.4 0 8067688.2 0 802969.8 0 0 0 0 4692809.3 0 2719614.3 6958953.1 5878233.1 10168812.1 8209900.7 14496554.6 0 2017498.5 10664154.3 6485745.8 11370008.7 6757302.8 0 9498572.5 0 9029931.3 8151081.2 3223797 0 0 0 4256392 10526045.7 5376894.2 11294853.7 10938560.3 4475078.3 12275259.3 0 0 1659668.6 4943345.7 5907164.4 5323142.1 0 0 0 0 12033406.6 0 0 4431104.2 7145230.2 359.2782_25.9 C07530 Etidocaine M+2ACN+H Unique NA 359.2782 25.9 4 359.3156_26.1 3696783540 3296224324 3258767353 3123413057 5035754411 4619022806 3479670572 4944447702 5519216021 8239263301 3990322818 5109146327 5862072118 3877265525 4312997732 6303037659 5403363986 5970382090 6096665033 8340029300 10783313532 6639027652 3828705992 5363113130 6650695979 3472799517 3222137562 6411513487 6276701375 3999899048 7277974471 4761223160 5503759129 8502601800 4050206398 4782910587 7030246006 6892380392 4300825364 6267939838 3677822154 5603479010 6869705165 6532683318 6310758505 4385509524 7065012721 3654909592 3471757696 3511035484 3458903647 2954014216 2824450152 2994172373 5792625454 4696959791 7464671021 7884869392 3364416074 5730791907 5130154517 6243877526 4635969406 5346696507 5377622891 8271373477 3376688174 5393192470 6178088635 8936061012 6210406377 7346272742 4555849716 7361089432 3390656584 3286969074 4224295733 5165244271 6446859895 8053113106 4779903892 4911655163 5729144835 5056023919 4518608286 2906862966 5247227322 4721320718 6575440577 6619214927 4576383507 6153786407 5602230378 5825161301 6223221767 6067930559 7279019687 2790091373 2564913513 2501713007 2283747993 2593608126 2680373097 4479036339 8568597315 6569588582 5801981743 5471879122 7646880958 6949534994 4453316675 5337867337 5134400591 5420736324 7637722190 4504630602 5263886232 5079833167 6565098328 6207654661 4128336122 6390826452 5759334192 2484356899 6513372902 7386469332 3308776011 5339170188 6716794803 5414380432 4440564108 7044621727 5341690104 5915531338 5994970232 6541441173 5766519362 810306577.1 5998265786 6394582697 4797984927 6514419423 4048922509 4354654561 5860287609 6718914590 2098941075 2005574211 3395978433 2684243639 1686001732 2283001713 5360257610 4197885128 4531152358 4382154508 6925592798 5283597400 5529124298 6994995921 4657812581 4263010789 5281300964 8962962367 4975190348 6868717827 7476268890 7399235738 4698237291 6044966848 6640886726 5100372830 4268132482 2883579349 3641954188 4744838211 7826549125 4971869959 8373157817 4671487686 4749775053 4775662067 5658474162 7713380558 7495886329 6364987732 5834710297 5543475505 4535690998 6396552900 3971088247 5264497790 5501918173 6976420664 8318390403 5054886780 2895652880 2533717513 3152105023 3480692353 2832909202 2876009942 6754243216 4979004535 3751656771 6179765279 5799611817 5007952695 4415742727 7213507633 5463926823 5929018796 4627566958 4572754989 6409771982 5657349848 7495594508 6408888569 6829797598 5437519434 7761354777 5355574071 2143645794 2049536133 4952842001 5223460788 4967498153 4992965276 7382197279 5641046488 8373715108 6275219774 5367728424 5894771657 860361627.6 6073468159 4080116180 5718176530 5593214955 6489628651 4806524089 6338192441 5591317253 2056738280 1971605744 3321415661 5867646764 359.3156_26.1 C10777;C10779;C10786 (-)-Ormosanine;Piptanthine;Templetine M+ACN+H;M+ACN+H;M+ACN+H Multiple NA;NA;NA 359.3156 26.1 4;4;4 359.3707_25 0 0 0 0 0 0 0 0 7426971 0 2276374.5 0 3521668.1 8305566.7 0 0 3507559.3 0 0 0 11391604.3 6919050.8 3451102.2 1124928.1 5195397.9 0 0 0 0 0 7475950.7 4773458 0 0 0 0 0 0 0 0 0 0 6931718 7966240.6 0 3481662.2 5428607.6 0 0 854063.8 0 0 0 0 0 0 0 0 1858426.5 0 0 0 0 0 0 0 1762257.2 0 0 0 9518914.8 3149717.7 0 6809016.8 0 0 3527657.3 0 0 0 0 0 0 0 5485095.1 2422232 0 0 4709241.1 3010578 0 9141273.5 5589602.8 0 0 0 9142116.9 0 0 0 788489.7 0 0 0 0 0 0 0 0 0 0 0 0 6096000.9 5863107.1 0 2175798.5 6042643.8 0 0 0 6501112.2 5769273.9 0 0 0 0 2205568.7 0 4852856.4 0 0 0 0 2191949.3 0 8041571.8 0 0 0 9378617.9 1100444.5 0 6417063 0 0 0 0 0 0 0 0 0 0 0 6003574.8 0 0 0 7310840.4 0 0 3695153.7 0 0 0 0 0 0 0 0 6506881.3 3602007 0 0 0 0 0 0 1590320.5 0 0 0 11113731.2 0 0 0 0 0 10061466.5 0 5785731.8 0 0 0 0 0 0 0 0 0 0 3190301.3 0 1987889.5 0 0 0 3082005 0 0 0 0 4506694 8127889.3 0 0 0 943441.3 0 9418852.1 5795746.6 0 0 0 0 3395131.3 2281820.8 0 7173336.3 0 4405305.1 0 0 0 0 0 6400910 8132519.3 9939377.9 0 0 4075333.1 0 0 0 9920911.7 359.3707_25 - - - - - 359.3707 25 4 359.4391_26.2 8553332.2 7368400.7 6948509.3 0 10310815.4 9393051.6 7711665.2 10035558.6 10113971 13022654 8456993.5 9750086.5 11234085.8 8396266.7 8364033.8 11846300.7 10112862.2 10629789.6 10361858.7 13964528.1 15930185.1 11250611.5 8132031.8 9592607.2 10773460.3 5274105.9 44948569.8 10187842.2 10453260.5 8155795.6 11554491.7 9067868.4 9366689.8 12492778.6 8084024.6 8562619.9 10976974.9 10558721.5 8037012.8 10276232.6 7584915.8 9968077.9 11472556.6 11199249.6 10635591.4 8405716.6 12423053.6 8171744.2 29713232.5 17665296.4 6843501.6 3931250.5 0 27108425.5 9916192.5 7858279.5 13472444.2 14633674 4529358.7 10394802.3 8511258.2 11413660.4 7344654.1 9094424.5 9268425.7 16106978.3 4645495.1 9181234.6 10429227.4 18137643.9 9908486.1 12622037.5 8672802.9 13602763.4 0 0 7042517.2 8279976.6 12528198.4 14330218.3 7019418.3 8756826.2 8857473.4 8635996.6 6672857 4014335 8020067 7811471.2 9774926.8 12635885.2 8318822.5 10553459.1 9954597 10602697.6 12298957.3 12010917.1 13296804.6 0 34860030.2 2822284.8 0 0 0 7176479.6 23997022 14976512.9 11421556.8 11140940 23053304.4 20089693.1 6665868.7 9286299.9 8497623.7 10970802.5 20187067.4 6780852.6 10166738.5 7052354.6 15498561.8 12360213.1 3912177.4 10123334.4 11629309.3 0 13291058.9 15894626.1 6781756.9 9382342.5 14879308.8 8014609.5 6372315.2 13149379.2 8479141.2 8001319.8 9958779.1 9622134.7 8325792.4 0 7713247.1 14921230.9 7170917.2 13286263.6 4653681.2 5539642.5 11242180.9 14837804.7 0 0 757010.9 724506.3 0 19099049 10416186.2 6095099.4 7709045 5958256.4 15934515.7 10501963.6 12389651 14040098 7493868.6 4723455.3 10109010.9 25263041.8 8558973.2 15781384.2 15852165 16356474.6 8076086.6 12684247.2 14549620.5 10608865.2 6465581.3 1342772.2 0 8258728.2 18188075.4 8952664.3 19147745.8 7814815.8 5278735.2 7846735.9 10925379.7 17859590.6 16899224.6 12770757.5 8574196.9 11325905.5 6280044.5 13881665.2 4804264 11279213.9 7693036.2 15324470.9 18871312.6 7599881 0 0 762567.6 3193927.3 0 0 15292979.2 8920021.6 3618829.3 9155026.4 11938707.4 9266419.4 7557100.5 18269841.3 9956098.3 13316108.3 4646869.3 5631812.9 16354232.3 13498129.7 18643454.8 17423462.6 19900967.4 14284946.7 22297959.8 11319600.9 0 0 7655269.6 8604691.2 7189825.2 7078999.4 14985948 9962979.4 18957787.1 10511626.5 6735744.1 9948211 0 10525854.9 3553485.6 9026022.5 7327480.8 11381998.8 6019065.2 11343007.7 8237514.5 0 0 1165460.3 9360854.4 359.4391_26.2 - - - - - 359.4391 26.2 4 359.8346_61 0 0 0 0 0 2147634.5 2316799.9 1191074.1 3966404 1423552.3 1494205.5 1014201.7 3480031.9 2055363.7 0 1354482.8 0 0 3316078.3 2358449.6 2925211.8 0 2062104.8 3010266.9 0 0 0 2570291.4 0 0 0 0 1714238.7 2029925.1 0 2974807.4 2209649.2 2540271.3 3505964.2 1202269 0 1147620.2 0 0 267691.1 3265539.5 2619515.5 2765057.4 0 0 0 0 0 0 668773 1789213.9 2875015.6 2309852 0 1734606.9 0 0 2099980.9 0 0 827605.9 2525205.5 0 1932168.9 223515.4 0 0 0 2355954.4 0 0 0 2217406.9 1984561.3 2802773.8 2209419 3781055.3 4384620.3 648290.9 0 317631.3 2300736.5 1859621.3 602563.6 3059424 2838943.8 0 3512411.5 0 2230271.6 3533959.2 665874.2 0 0 0 0 0 0 0 3175941.1 1093573.2 0 1668343.5 0 1412044.8 0 0 0 0 0 1971288.4 185521.9 0 0 3055312.5 0 0 0 0 0 3510042.8 1959365.4 2804445.8 0 0 1556290.6 2592117.3 2927190.7 462074.1 1676188.9 0 2606125.2 0 2581465.5 0 0 1200195.2 0 0 4610017.1 920347.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1506754.5 0 2613646.9 0 0 0 0 3292036.6 0 0 0 0 1975122.8 1158898.1 4049497.9 0 0 0 0 549485 0 0 0 0 0 0 0 0 1812067.8 0 0 0 0 0 0 0 0 2391896.6 0 764793.3 0 3822425.7 0 0 0 2894345.2 1894972.6 1104783.5 4018858.2 787132 0 0 920241.3 0 2660039.8 0 0 0 0 0 0 0 0 0 2227432.5 0 0 0 0 0 0 0 826399.7 0 0 0 0 0 0 0 0 0 359.8346_61 - - - - - 359.8346 61 4 359.8586_66.2 0 0 2020048.8 4139559.4 0 0 2954339.8 0 3017875.7 6816904.4 0 0 0 2718077.4 0 0 0 4467648.4 0 3725183.9 0 0 2542891.3 0 0 101103.3 2092396 0 0 0 3910442.3 3508977.4 4252372 0 7389039.9 0 0 0 0 0 0 0 0 0 0 0 5002530.7 0 1166195.9 2663813.7 0 0 7210015 7789277.6 0 3292128.2 3592365.7 4337017.1 0 2605918.9 3638908.6 0 0 0 0 3563974.1 0 0 2870515.1 5170433.5 0 0 0 0 6314369.7 7113305.9 0 0 2917571 4149137.1 0 0 5403222.7 4070994 3132206.1 0 0 0 4005708.2 0 0 0 0 0 0 0 2785386.6 599060.3 276729.3 0 0 1452388.6 367449.3 0 6704169.4 0 4570246.4 5355233.7 1740690.9 3992325.6 4529815.6 0 0 0 0 0 0 0 0 0 0 0 4548338 2022388.6 4937267 0 0 4113886.3 0 0 0 0 4591850.4 0 4482472.1 0 0 0 4277964.1 0 0 0 2128101.3 0 0 3951213.6 490669.2 886813.3 0 0 8708217.2 1226235.9 0 4733366.9 0 0 0 0 0 0 0 0 0 3510951.5 0 0 0 4730357.9 0 0 0 0 0 5061297.5 770629.6 0 0 4720916 0 0 3742228.7 0 0 0 3585966.6 0 0 0 0 0 0 0 0 0 0 0 2085546.7 1868361.4 0 0 1081118.1 131059 4148542.7 0 0 4024825.6 0 4054677.7 0 0 0 0 0 5686262.5 4402980.2 0 0 3084758.7 3288945.4 0 4244199.6 0 3505209.9 3967231.1 0 0 0 4068078.4 0 4726259.7 4712346.7 0 0 0 0 0 0 5333661.1 0 0 0 0 0 662074.9 1248498.5 0 0 359.8586_66.2 - - - - - 359.8586 66.2 4 359.8692_54.5 0 0 0 0 1785453.3 0 0 1508891 0 0 999244 1743100.5 0 0 0 1531727.2 2647102.5 0 2607566 0 1083625.7 1785628.5 0 0 0 0 0 0 2473720.6 5134616.6 0 0 0 1745902.2 0 0 3447942.7 1207154.1 0 0 0 0 2082530.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1711014.6 0 0 0 0 0 0 0 0 2782928.8 0 3405561.9 2095942.6 0 0 0 2604691.5 0 0 870679.1 0 0 0 0 0 0 0 0 0 0 945105.3 4062790.2 0 0 1148539.4 0 0 0 0 0 0 0 2523104.4 0 0 0 0 687812.2 0 0 0 0 3132398.2 0 0 0 0 0 0 0 1845952.3 0 0 0 0 0 0 0 2554853.6 2966687.8 0 0 0 0 1521917.6 0 0 0 1634759.8 1056469.1 0 4664207.7 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 1867923.5 0 0 1097059.3 0 0 0 1926987.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2619365.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2497575.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3833976.4 5907050.7 0 0 1739288.4 0 0 0 2376880 0 0 0 0 0 0 0 359.8692_54.5 - - - - - 359.8692 54.5 4 359.8789_51 0 0 0 0 1237681.9 1407700.4 0 0 0 0 764158.4 1659691.6 846744.9 1170986.6 1350387.9 849578.2 870197.8 2018459.1 0 1266108.3 1206494.4 2951358.4 786826.9 865761.6 0 0 0 0 1110105.7 1234894.5 1266004.2 3660111.4 3517066.3 1523258.9 2017616.5 0 4426772.4 715080.5 938113.6 1215591.1 1479063.5 3901396.2 2454593.3 0 5057209.4 0 0 1538940.3 0 0 3007247.5 0 0 0 0 691216.2 0 0 2726541.2 0 946587.3 2872847.5 924287.5 2360321.2 4601512.7 3495350.1 1286234.9 0 1167759 1364016.2 5251737.3 3386229.6 0 0 0 0 2525358.6 0 0 900246.8 2045999.7 1025953.6 2162693.2 1149928.4 0 3608570.7 0 676309.6 1530397.6 1366454.1 2164793.7 518697.5 724561.1 1107764.1 1360312 2189762.9 1603571.2 0 0 0 0 0 0 1808550.3 0 0 1871690.9 1357351.9 1095492 1604476.7 2280885.5 1072083 2364320.6 1178321.2 1563880.5 1408776.9 1967742.7 1577434 1670947.5 717485.6 2544209.3 2100333.6 1197263.9 613152.1 1418375.2 1621973.3 7907971 1105087.5 1852422 1258691.7 782417.7 1258405 1775097.2 1412173.5 3229228.2 1340358.2 1408734.3 0 910806.7 924019.8 1911899.8 1287929 1659758.4 2074224.4 3482158.3 2430477.2 2982628.5 0 0 2190772.1 0 0 3198516.8 1277822.8 1811676.8 4006152.5 902932.9 2228657.9 324421.3 2331203.7 2180457.5 1315295.3 513521.2 1269140.4 1273551.4 4100805.1 1460612.1 1020650.4 1097582.2 1076654.9 1956997.4 1833736.3 1194192.4 0 0 429415.6 0 2452853.2 3275961.9 0 2071572 2157612.5 1019226.8 920175.2 1109766.6 3728608.3 1453829.9 601404.4 1665190.7 1686528.6 2183690 2293634.1 5539179 1797206.7 3288950.8 2383861.7 1493295.4 0 962408.1 1434008 0 0 1249476.1 2994075.6 1437358 2000695.8 2496662.3 1786362.3 1367822.4 1382880.9 769678.8 870625.8 3150504 994107.4 3483118 1854215 1515671.6 777417.9 1191846.2 882059.6 1297775.1 1333211.4 0 0 1059041.1 3478318.2 1769647.4 1064596.1 2528473.2 2089235 1156995 2153954.4 885465.7 1510437.6 0 988878 2144097.1 764844.8 2582051.9 0 3396724.4 1916913 1763449.1 0 0 7113048.8 2394532.8 359.8789_51 - - - - - 359.8789 51 4 359.9599_64.3 1484156.1 1087920.4 5186073.4 7867004.9 739180.7 1747981.3 937452.7 1112437.6 0 3840302.9 998684.8 702630.6 1661160.3 815602.8 2185106.8 720549.6 875991.4 1250897.8 1782592.2 1695181 5863548.6 1475942.2 843996.2 3657601.2 2792435.8 4794437.6 2728849.5 2309599.3 2945264.3 1736770.9 701105.1 1510066.4 1055256.5 4702113.3 1486010.1 657814.5 864474.5 3670854.1 1398291.7 2008251.9 1978748.1 2538974.3 1481340.9 2519391.9 1957395.8 1722633.6 1357425 1476963.4 12166741.2 3769104.6 0 9613721.9 1163724.3 607016.1 534553.4 467451.3 2910875.5 0 2021297 0 0 2480894 968021.2 205311.7 3460225.6 3153040.5 1487476.7 527532.2 1947006.8 4826287.3 2360378.4 1104170.4 1515354.7 476490.2 2060758.3 1389076.5 2715181.9 1327702.1 3736293.4 5483835.1 2680065.3 0 0 2041267.9 1174838.9 0 969464.2 3067278.7 0 6425388.8 2116294.4 0 7133417.8 1167241.8 137292.5 3167989.5 0 6920720.2 2419234.3 2478039.5 2633494 3153901.7 9026742.4 4264085.2 829969.1 1356459.1 2982119.6 2021572.4 1261557 4219894.5 951999.3 788156.6 0 5656672.7 2103266.6 1492791.9 978939.7 966859.1 1148343.2 1075949 0 1072451.9 5930522.7 2411997.7 1353326.2 0 0 0 1266013.3 0 2354571.3 892697 0 926624.8 3855986.8 551166.1 1262051.6 0 4621316.5 655078 1251641.7 0 2417826.6 562236.1 1243129.2 0 2260924.7 1811466.4 342394.2 1210724.8 5234864.7 12424048.9 1712747.7 1294789.2 1323052.8 2034834.9 1007671 2737333.2 3825372.3 2124740.7 683065.6 5042434.4 1240918.4 2221713.8 1269318.8 1400275.7 1290320.3 1667065.3 1579576.1 2636029.1 1491507.5 1648390.8 1063772.6 1454422 4046765.7 1254455.3 1976090.1 934956.7 1446487.1 1346347.7 0 1432400.1 2719855 1441794 2916830.9 1362201.4 960468 1227280.4 8225954.2 1264887.2 1296646.2 2029259 1976066.4 2540480.6 1207999.2 1519559.9 1542453.4 0 728644.4 1422962.3 5238204.1 1059408.3 1097541.8 1478740.4 1498183.2 815550.3 335019.2 4678765.7 0 7177657.2 1516694 381566.7 3709175 474305.1 0 5417434.2 4577870.8 0 1972814.3 2327616.9 6169274.1 1378809.2 649942.7 1355219.4 2274401.6 3071866.1 1179677 660178 1592720.7 0 0 0 483545.3 1781543 0 381620 1610224.7 3075283.7 4892154.7 783412.9 0 848366.1 2362534.7 5319887.6 7602750.9 65710.9 619828.2 359.9599_64.3 C08141;C19126 Tiludronic acid;Tiludronate;Oxapyrazon M+ACN+H;M+Na Multiple InChIKey=DKJJVAGXPKPDRL-UHFFFAOYSA-N;NA 359.9599 64.3 4;4 359.9957_61.7 0 0 0 0 1688097.5 3657705.4 3808997.9 0 0 4368862.4 9301468.5 0 2614945.1 3945582.7 3078169.9 2234268.8 0 1618166.4 2617013.6 1134667.9 2156082.5 795112.2 0 0 1720856.9 0 0 0 2636710 1628350.8 2433078.4 1938322.8 0 0 2342338.8 0 2294742.5 0 1103424 2157510 0 0 0 0 1921604.1 1119568 3514154.4 1123852.5 0 0 0 0 0 0 0 0 0 3392849.6 0 5544448.5 0 699590.3 2061329.7 3899314 2507857 0 1895826 0 1716114.2 1278409.3 0 0 0 1247310.7 0 0 0 2376954.8 1234359 982630.7 0 3324885.3 6726831.7 0 1224261.3 0 1783087.6 2277607.6 1725949.5 0 0 0 0 0 0 715630.7 0 0 0 0 0 0 0 0 4316172.8 4384198.3 0 808376.6 0 2019641.9 4888142 2038412.4 2501069.5 0 2329275 1531856 0 0 0 1287348.6 0 0 0 0 0 3691002 4432691.8 4570199.4 0 0 0 0 0 442602.9 2618847.4 869601.6 0 0 0 0 0 1857281 0 0 2189102.8 28268.5 0 0 0 0 0 0 193574.3 0 0 0 0 1583943.2 0 1544775.2 3010424 0 0 0 0 1832530.6 0 0 0 0 0 0 0 0 0 0 4507511.6 2940596.7 0 4217071 0 0 0 0 1525401.1 658675.5 0 0 0 0 0 0 0 1914106.6 1721118.9 4901059.6 0 0 0 0 0 0 1642487.9 0 0 945490.1 0 0 0 0 0 0 0 0 0 0 821883.8 3808127.3 0 0 0 658798.1 0 0 3954278.8 1484546.1 0 0 0 5306566.9 4478768.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.9957_61.7 - - - - - 359.9957 61.7 4 360.0222_68.8 0 0 930022.6 3046066.1 350260.5 142554.5 414510.8 0 0 0 0 526012.4 1935652 0 113835.5 444108.7 779210.3 0 0 0 0 812454.9 577216.6 129758.9 0 0 447743.6 389762.4 711128.3 0 0 2927581.4 0 0 0 1280990.7 0 0 450150.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180420.6 568239.4 0 0 0 934561.5 0 1998596.8 0 121350.3 0 0 0 0 0 0 388740.2 320000.7 498378.2 678798.7 0 242390.4 0 613049.9 0 927045 0 626163.4 1342263.8 430450.4 0 0 0 2783510.4 529847.6 0 0 0 0 0 0 922485.1 0 454013.1 0 0 0 0 0 0 0 553431.7 0 496611.8 0 0 0 0 1008343.2 0 0 4175492.1 0 0 0 0 429883.2 0 0 1783899.7 0 0 0 703875.1 575640.2 0 337521.9 0 547720.7 0 480127.1 406983.3 1325212.1 0 0 0 0 0 2056011.2 0 0 290726.8 0 0 455037.5 648376.1 1498245 1330871.1 97566.8 552102.2 0 228070.5 0 224007.4 0 748269.2 1510683.6 177355.3 505380.6 247995.7 2467969.5 0 162408.6 0 0 0 138970.8 2483379.3 0 0 0 0 0 0 2712959.1 0 0 0 0 0 0 0 330348.5 2115974.3 0 0 0 0 0 0 0 0 816739 0 0 0 536709.8 391123.2 0 750242.4 0 0 0 204825.7 0 0 0 0 0 0 0 485473 0 0 0 3719335.1 0 0 0 1779974.4 453421.6 0 0 422948.6 0 0 0 0 0 0 482136.4 384237.4 327260.5 0 0 360.0222_68.8 C08110 Cefdinir M+H-2H2O Unique InChIKey=RTXOFQZKPXMALH-GHXIOONMSA-N 360.0222 68.8 4 360.0523_70.8 307003.7 417304.9 378517.1 375834.9 977798 0 0 375408 0 0 911100.8 110154.5 458337 442890.8 77187.3 0 369673 1036596.2 902210.5 0 0 0 0 1592734.2 82221.6 412960.2 358562.6 968130.6 699800.4 1112217.9 726711 601954.1 339136.5 161078.9 0 836098.9 632662.6 0 1804546.3 750685.9 0 89049.7 0 0 441541.1 0 0 0 278125.3 380632.4 0 0 433644.4 853104.4 468279.7 403558.2 0 0 600531.9 723622 436645.5 2536733.2 438570.9 812648.6 1051845.8 530668.8 337343 240273.4 845594.3 457453.8 1665397 0 0 0 0 416847 0 454949.8 801004.9 344996.2 511694.9 233330.9 462420.9 0 499771.4 0 264578.1 1034070.3 223134.7 507743.7 0 749348.8 0 0 0 486218.2 254149.4 478597.5 604857 470802.8 664698.4 0 334213.1 0 585359.7 329482.4 555759.6 264430.5 433895.6 683779.9 801953.2 592798.7 0 519026.8 1168273.7 0 458845.3 1317494.2 245301.6 242600.3 367499.9 1268718.7 472608.4 417090.9 0 312697.1 0 316615 754920.5 490208.5 0 561935.8 214595.8 381642.8 0 823165.1 316415 0 0 0 1339105.4 2423848.2 355652.7 0 416186.5 1190832.2 638546.5 0 0 565604 57177.1 0 802906.8 764989.4 0 0 0 506325.9 643500.3 0 0 138129.1 861410.1 0 823711.4 0 0 0 0 0 0 0 0 0 0 0 0 0 474196.2 385779.1 0 0 0 64659.5 736736.3 564710.8 0 0 1576276.9 190123 0 569321.2 428152.5 751951.3 635728.5 188885.1 382318.8 974488.1 0 1945845 455269.1 291982 332713.6 1062227.6 357140.8 574940.6 163018.8 0 0 596061.9 0 0 255615.9 0 402380.5 982973.1 0 857867.6 108244.1 0 312075.7 1527387 557539.8 790007.5 551627.7 317169.3 1090379.9 449868.4 0 843344.4 804504.2 413193 0 0 0 0 0 611043.1 355650.8 0 0 0 194248.9 609667.9 86053.6 946280 0 360.0523_70.8 C11219 Imazalil nitrate M+H Unique NA 360.0523 70.8 3 360.0629_70.6 2805623.5 0 1014036.8 1376552.8 1976423.1 2231718.8 1538903.2 1113798.1 1429646.1 1777988 1322985.1 1317437.7 1425793.4 1455692.6 2042942.3 1392523.4 1386846.7 974654.4 2159548.2 1975922.6 1938733.8 1897051.2 1669433.3 1028060.2 1984884.8 821614.3 1018631.9 1427704.1 2837016.4 1324910.9 1957689.2 1626985.2 914294.1 1446067.6 1969260.6 884004.1 1042917.5 1840133.2 2004487.8 1318096.6 1551582.2 1313799.6 2240040.3 3717895.3 2810648.7 4348601.9 3877104.7 2889980.9 865210.6 853731 1576977.7 800882 523013.2 828685.8 1425989.1 2174518.7 2328846.3 2622813 2136324 1724284.1 2393599.6 0 2665317 1263758.7 1908910.9 1764362.4 2032592.4 1348099.8 2993141.7 2624932.2 691718 2183957 3248773.3 3330573.1 862159.7 636912.8 2175308.1 3985804 1618026.5 2645589.6 1140356.7 3013850.4 2812115.8 1907355.5 1579270.3 1948665.2 1983065.7 1235510.2 2406131.7 1283474.3 2108754.2 983955 985656.2 2205916.3 2337552.8 1605783.3 2130870.7 855263.1 787618.5 878607.4 103424.6 1437472.2 519365.8 1587649.2 2751956.4 1763123.8 2899753.7 1961238.4 1824667.9 2400098 3237442.8 2931632.9 3076285.5 2687356.9 2647498.4 2052326.3 997989 679362.2 1350062 1938579.3 1886771.9 949448.9 1898347.9 568456.6 1660694.8 1331440 3440610.7 1403718.5 981191.2 1636188.3 1791042 711692.4 2684572.1 2177806.2 1478655.6 653907 1882175.2 0 1955991.7 2981746.4 1915586.9 1667683.2 2489593 2232474.4 1776269.4 2371185.5 1077508.8 0 0 385905.9 574771.6 555219.4 813761.1 851648.6 1589482.2 642314 1902415.8 785824.1 808218.5 1982922.5 1855301.8 2064451.8 1157825.5 1585940.5 1175778.1 2255452.6 2504580.1 3324728.9 1562583.2 3109453.8 2146699.5 1096327.5 2268990.7 1152701.3 412836.9 2006032.3 1407911.9 2575242 2076443.8 3433493.4 3026933.7 1488402.6 2301108.9 2683760.7 1623110 1560978.9 2015515.9 1750963.2 2829960.2 2518262.7 2329141.4 2292378.6 2035993.2 2185483.3 1846391 2079311.1 906909.2 969984.2 0 401698.3 772794.3 675038.1 2363270.7 2079990.6 1960518.9 2211429.5 2198702.1 2502066.6 4181013.2 1651760.1 2385323.5 2116148.4 2163152.1 3656624.6 2033850 2510183.6 1220500.2 2411767.6 2369996 3194184 2284819.2 2281007.1 841806.2 766480 2365235.1 2594719.5 1962627.3 1564379.2 3029271.7 2021497.1 1696211.4 1029229.2 1969773.3 1783980.8 0 1749365.5 1585862.1 1452957.2 905614.1 1648253.2 2149238.4 1904540.5 1431171.5 652289.2 613425.6 513120.3 1602231 360.0629_70.6 C04631;C16634;C18739 UDP-N-acetyl-3-(1-carboxyvinyl)-D-glucosamine;UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine;UDP-N-acetylglucosamine-3-O-pyruvateether;UDP-N-acetylglucosamine enolpyruvate;UDP-N-acetyl-3-O-(1-carboxyvinyl)-alpha-D-glucosamine;5-Fluorouridine monophosphate;Enilconazole;Imazalil M+ACN+2H;M+NH4;M+ACN+Na Multiple NA;InChIKey=RNBMPPYRHNWTMA-FTOLQWCVNA-N;InChIKey=PZBPKYOVPCNPJY-UHFFFAOYNA-N 360.0629 70.6 4;4;4 360.0754_75.3 703224.7 1758642.1 1174255.2 861033.6 891698 0 172832.9 512313.8 81299.5 0 1947714 206161.9 914512.5 145822.4 261305.3 750718.1 377888.6 979992.9 1434905.9 0 0 0 0 2506391.3 232120.1 1134635.9 863055.8 1565306.8 44694.3 2287584.3 572551.3 625061.7 1261169.7 199969.9 0 1339212.3 1120768.3 7450.4 540325 339093.2 0 1762070.7 0 0 1470223.5 0 0 0 748545.5 605243.7 2316359.6 1226300.5 776376.7 946608.5 437203.2 0 0 0 1753524.4 1102271.8 603486.6 3560443.6 565466 744531.5 1356005.1 0 318871.4 491485.7 2865322.8 687467.5 2412038.4 256073.7 0 0 854875 722773.9 2608255.5 0 672358.8 480104 1127232.6 591064.9 1376943.4 394258.9 812065.8 142814.3 414473 996026.6 344903.6 927159.4 461977.1 589568.3 518901.2 320075.5 0 376624.9 383467.8 933021.9 750913 1266936.6 1131282.1 638344.6 598734.7 0 0 496585.6 0 270196.7 353892.7 1710284.1 1791842.1 0 0 1037808 1435921 0 566860.8 1142769.3 369402 0 1799216.6 1295977.2 362526.1 526992.7 0 407937.8 3217188.5 1077496.2 1065619 344598.9 0 958042.1 370625.4 384217 0 958285.4 336707 0 235178.3 0 293257.5 88469.5 2841752.2 0 338594.8 1875991.5 1406452.8 1661164.7 1802290.5 821293.6 2812539.2 159085.8 1339329 334353.4 2007442.2 214122.6 0 1680081.6 277605.6 101462.4 0 252239.6 702122.5 273236.2 1102838.6 866914.1 0 115047.9 487913.5 0 287736.1 2420761.6 1445577.7 1347023.4 409022.5 879054.1 2523402.9 335882.4 367718.5 1369340.5 689808.5 0 0 0 1097045.9 897943.7 0 412713.5 2869667.2 1189756.7 0 988598.6 496550.8 1710488.7 331548.2 333574.8 852457.6 854616.9 953462.6 970622.9 535001.5 424785.8 431348.1 2315452.9 1181581.5 552296.3 250250 0 0 1859712 0 327881.3 429938.9 0 795344.7 682123.4 3433321 598554 0 0 344420 483467.1 872484.1 633754.9 2293006.2 0 1844357.7 910964.1 0 1773726.6 0 731623.9 0 1457943.8 0 0 153055.9 763226.5 909589.5 0 0 0 229822.3 507319.2 424352.6 996120.3 344611.6 360.0754_75.3 C10962;C14442;C16856;C20019 Tribenuron methyl;Tribenuron-methyl;Fenitrothion;OO-Dimethyl O-(3-methyl-4-nitrophenyl) phosphorothioate;MEP;Gonyautoxin 2;Gonyautoxin 6;Gonyautoxin VI;GTX6;Toxin B2 M+H-2H2O;M+2ACN+H;M+H-2H2O;M+H-2H2O Multiple NA;InChIKey=ZNOLGFHPUIJIMJ-UHFFFAOYSA-N;InChIKey=ARSXTTJGWGCRRR-UHFFFAOYNA-N;NA 360.0754 75.3 4;4;4;4 360.0948_76.9 1598102.1 0 445947.2 540362.2 1053297.3 1504396.2 1478393.8 1270303.7 2024173.1 0 1149494.2 1564789.3 1370884.6 1785230.7 1775188.3 1436687.3 822235.6 1492256.6 0 582376.3 1491886.2 2092516.2 535893.8 1488226.3 951791.3 345519 503935.9 1233389.3 550861 0 1697303.7 931000.8 1166693.7 1213507.8 1832326.8 2110296.5 1247998.4 1388875.9 1417118.4 1685639.9 1308657.4 1388799.8 1422549.6 0 923386.2 0 1257730 822525.4 781559.1 330072 0 0 1689406.1 0 974007.1 1543038.8 957227.2 745477.7 685848 1082866.5 827975.1 0 1322791.2 1446346 2313246.1 1326580.3 707466.5 1151131.5 0 1192810.1 1252645.2 361436.9 1452667.5 2220190.9 480458 790759.7 0 1348699.7 548079.6 861729.5 1203514.8 1053958.2 2189393.7 1887298.6 1079787.5 605076.2 1263436.7 2072503.2 1167424.9 1307541.7 1920680.8 1021763.6 1534496.1 712118.5 1335296.2 1120485.6 1153037.3 630691 0 0 659360.9 631077.3 859714.6 1282680 1218767.8 1360402.3 1307506.6 969966.2 1177117.4 859433.7 0 1248369.3 840766.6 1397457.7 1145388 1182375.8 1318550.7 1177015.6 1293757.1 1119960.9 1087803.1 1594585.5 1282352.2 779586.9 1228859.3 1227385 4302838.6 1332425.1 1090120.5 1169589.5 1344062 1142345.6 1624477.8 1479305.9 0 1110232 1166334.9 1537227 1086499 1312762 932822.2 1216944.4 1151292.2 1416243.7 1589423.1 0 0 0 0 348710.3 3693413 382307.6 996762.6 1086692.7 1320387.2 1180062.7 956750.7 1013415.1 975638.2 1333863.8 874629.3 932940 1457704 1416239.7 1545059.4 1088373.6 1187479.9 1461357.5 1786578.9 1453674.1 1313094.2 1314638.6 1035611.9 2081037.3 616064 0 0 1084791.2 1158709.3 1150223.2 1746618.2 1656324.3 1215981.9 1208062.7 916375.3 1233863.4 793900.7 1503013.6 0 943212.6 1483310.9 1416946.3 1275904.8 0 1351512 912314.6 1063900.2 825346.6 0 536130.1 575473.6 1154077.4 1500779.2 1435234.1 1462222.8 1288999.1 1292122.8 2450923.9 1067563.7 1149774.1 1174366.2 923634.6 592709.7 0 480676 1357573 0 2008571.7 1262891.4 0 1277321.9 1773103.7 532541.1 744972.8 2741194.9 656533.7 823425.2 1007985 1328407 911361.6 1188597.7 928073.2 1305792.9 1873510.3 0 1841205 1034484.4 1270003.8 1267267.5 1829178.7 1862954.6 1345452.8 1251783.2 729019.2 923400.8 579726.5 1685416.6 360.0948_76.9 C08342;C18062 Triglochinin;2-Hexenedioic acid4-(cyano(beta-D-glucopyranosyloxy)methylene)- (EZ)-;TRIBOA-glucoside;247-Trihydroxy-14-benzoxazin-3-one-glucoside;247-Trihydroxy-2H-14-benzoxazin-3(4H)-one-glucoside M+H;M+H Multiple InChIKey=LABCALMTQNDOAI-RPRRTJJHNA-N;NA 360.0948 76.9 3;3 360.1119_69.5 0 0 525375.5 0 0 756656.6 646182.8 759207.8 686248.6 0 2118084.7 2952408.3 0 1095768.9 741544.6 0 963820.4 0 743904.6 603803 598234.3 584043.9 807443.7 0 666603.7 578459.7 8087317.5 1130058.6 883961 0 0 1013133.3 792811.4 496195.6 0 2221792.6 0 0 0 0 591118.9 376300.2 575186.7 605880.3 2952470.3 0 0 0 0 428879.2 0 0 538878.4 263262.3 141986 673477.1 3554638.1 409423.4 706840.8 837349.5 1828219.6 0 496354.2 105662.2 0 0 1093551.7 0 0 2647652.8 0 1037011.8 1311136.3 0 0 0 0 515288.4 797199.8 0 213532.2 0 0 1092840.7 0 582141.8 0 0 545970.1 0 5973749.4 0 1742497.1 0 0 193730.5 298707.4 0 0 4971607.8 251738.2 0 0 1535201 425756.8 1192970.2 0 407826 1391952.9 0 1055821.3 211581.6 1051435.3 972033.6 0 235634.9 1779649.2 0 1467661.2 1133523 563483.5 0 956929.9 3312904.4 1501035 0 0 160701.9 242792.7 0 0 2672924.8 0 3029028 786942.9 2219180.3 0 0 1041060 0 467111.8 428638.4 203158.1 0 1700563.4 0 45490 1033618.8 0 0 0 0 1348405.1 0 0 0 0 739925.6 61583.2 0 0 577810.6 0 128968.8 0 315482.4 0 2445145.5 0 0 0 2312316.5 0 0 0 767527.7 0 177201.4 305881.2 0 2882713.2 0 301967.9 486092.6 1888463 918123.3 471470.3 2093688.6 0 0 533840.4 4075164.5 751555.4 1091046.9 595786 0 0 0 885295 639095.2 0 214888.6 626076.7 2423097.7 0 482151.6 705379.8 0 552821.1 0 200898 16108.8 1330965.9 0 3367259.4 0 0 378359.4 0 0 220765.5 0 0 0 3623794.7 0 0 2631974 1305428.9 0 1553459.8 724581.9 0 0 0 0 50245 0 0 884391.1 0 0 0 0 0 0 887776.9 360.1119_69.5 C11694 Quinoline-3-carboxamides M+H Unique NA 360.1119 69.5 3 360.1253_75.8 665571.7 174159.1 481267.3 854680.4 550223.7 759543.9 1670378.4 637588.1 415033.6 0 0 1281862.4 1463894.3 415576.4 849918.2 2233302.4 1409606.9 1323482.3 557715.7 2019482.9 2484092.4 2192823.8 1872755.4 1282558.6 1666886.5 4356788.4 6318650.5 310024.3 2045981.7 0 652357.4 275945.5 1423652.2 1417809.2 1455337.7 1875014.2 0 2077529.5 1116463.5 1351521.5 3148032.7 872699.3 895221.2 1125671.4 1413460.7 824202.6 1442510.4 1072965.6 0 1922790.4 0 0 1489239 2364059.6 1605013 90458.4 142316.9 430980.2 843049.4 1256263.4 1774617.3 0 522799.1 170143.1 271154.2 1119235.5 470557 993755.1 1944936.5 83805.5 1059781.1 3435790.1 850025.5 1117253.2 380375.1 784515.3 3585145.5 2427451.7 1080313.2 1327470.8 2612706.7 2845901 2039665.5 1634399 2216905.7 46869.5 2708827.2 1912005.6 1175129.8 1192317.7 929188.5 1079002.9 3261662.5 3566690.9 988890.6 1082491.5 1217468.2 1132073.6 1264088.8 1894162 2813515.3 1040909.6 2702604.9 464145.5 459632.2 296915.8 105920.5 538484.5 1406867.5 890282.4 740436.7 1679759.7 513446 947002.1 0 1188711.4 1149788.4 0 1114590.6 1004368 1745442.6 0 1934650.5 550763.9 1109696.7 956447.7 414703.6 2997787.2 0 1091642 1317837.6 1772471.9 1604188.6 3182452 1151929.3 1061382.6 814561.7 5214104.6 0 0 2516411.5 3552626.1 0 370625.9 1241515.1 2160301.2 1084525.7 769916 0 818265.1 2163531.4 0 1192846.9 0 1098140.2 782618.9 952546.7 1187683.5 923997.4 833275.8 1048839 1311749.4 997425.1 6540951.7 0 1400241.2 0 1618841.2 0 0 0 1960245.8 2508397.5 1012228.1 634775 1475359.3 740075.1 1411749.5 1176136.5 1006221.4 1732511.6 1757631.8 767307.2 1148374.3 1201959.8 1658481.7 2918209.1 0 959199.9 1244239.1 0 2969218.2 2443441.7 5531340.7 0 0 976754.2 867269.3 0 252278.1 594912.1 368292.1 1765331.1 612807.8 1370288.5 0 1017666.8 593185.1 784642.1 0 1899939.5 1173044.3 1048340.1 863641.5 1493240.1 0 5102452.9 4635619.5 360812.6 0 0 0 1295295 2242322.9 0 1332695.4 0 1802617.2 1378573.6 1450486.2 255986.5 1970103.1 0 0 0 0 2118560.1 3633157.9 0 0 1423710.8 0 405798.3 975811.7 2206933.3 0 1242431.3 360.1253_75.8 C05557;C06564;C10584 Isopenicillin N;Penicillin N;Adicillin;Crinasiatine M+H;M+H;M+H Multiple NA;NA;NA 360.1253 75.8 3;3;3 360.1498_90.8 2847870.2 3175094.9 4567822.2 4619095.7 2208524.6 1662705.4 1358577 1589513.8 2290009 100149933.3 2300393.2 1350432 2032354.7 1489780.1 1688695 2136112.4 1744160.9 2318002.9 2026454 2853980.1 1901007.6 1548249.6 1420696.8 1901756.6 1814931.1 4102201.8 4246818.6 1897375.2 2180651.3 2569669.9 1968780.9 1587991.4 2206149.5 1586078.4 1432941.9 2979525 1624067.5 1716137.7 1519757.9 1522318.3 1584017.3 1319679.1 1523514 3423666.8 1669481.1 1838778.3 2597909 1588133 3863616.6 3809937.8 2405256.8 9437917.5 9245025.3 8883459.2 2135516.4 2219878.2 4172222.8 6794284.7 763711.5 3216697.6 1622309.5 622605.3 8715065.5 496946.2 0 6119144.6 0 1304990.8 3042904.9 2556367.5 0 0 0 0 14968171.7 11684719.1 7793.5 0 137847.1 3914039.1 2042002.9 1232954.2 1846296.5 3576713.4 1340681.2 0 2792365.7 1477646.2 2078024.3 1005944.3 0 457508.4 1014222.4 0 3850463.3 1098496.9 11400692.6 16195716.5 16965458.1 6466216.5 5801310.8 15495487.6 15905750.1 767174.5 4989780.2 5211495.8 356717.3 13960340 669626.5 1735597.8 2529042.9 3133328.2 2219930.9 5943465.7 3677186.2 336342.9 785530.1 5971268.6 2002412.9 153556.2 3808730.7 1652762.1 2454079.3 15106753.1 97989.3 1447977.5 2153025.6 2409684.9 1685063.6 743448.2 0 3718920.2 698009.2 0 0 4753850 0 0 306496.7 0 1464117.8 0 3398339.5 305002.7 3504441.8 949056.5 17040072.4 11380620.5 3766245.9 12179058.5 6104012.5 6731198.5 1260738.6 0 0 1511934.5 0 5028875.9 1525843.8 0 2191434.9 0 3504973.1 68338.6 0 0 0 4565125.4 1604384 0 0 0 0 13245081.2 8702918.1 2126111.5 9499259.5 1059142.2 0 0 85209.8 17615361.4 1805861.9 1711879.3 10902935.1 0 5309581.2 0 0 4844425.2 0 0 977525.1 15688025.1 7412509.3 0 13713390.8 7634458.5 10949018.2 41685699.8 13290366.3 10924438.7 0 1926288.8 0 0 1518579.8 0 10016096 3009165.2 4105392.7 2746810.1 3146695.8 1118914.4 0 0 0 502639.5 1715181 0 0 1826084.1 13262638 11648510.6 882669 4405008.9 0 7729910 0 972316.7 0 3960898.9 0 0 0 0 11296459 385227.3 0 0 115549.2 0 5422938.7 13064903.3 13414428 4534639.6 4225584.8 360.1498_90.8 C03717;C07175;C07464;C08496;C11563;C16609;C18692 Oxidized Renilla luciferin;Methdilazine;Ketanserin;Lycomarasmine B;Lycomarasmine;1-Benzyl-78-dimethoxy-3-phenyl-3H-pyrazolo34-cisoquinoline;Didemethylcitalopram;Tebupirimfos;Tebupirimphos M+H-2H2O;M+ACN+Na;M+H-2H2O;M+2ACN+H;M+H-2H2O;M+ACN+Na;M+ACN+H Multiple NA;InChIKey=HTMIBDQKFHUPSX-UHFFFAOYSA-N;NA;NA;NA;InChIKey=RKUKMUWCRLRPEJ-UHFFFAOYNA-N;NA 360.1498 90.8 4;4;4;4;4;4;4 360.1612_86.8 1180923 682942.4 957334.9 834079.7 1565464.3 1257023.8 955405.3 826058 930167 0 3309686.7 1042610.4 1141544.7 1558107.1 1067764.8 804596.5 1016634.9 1137009.7 818846.5 945718.8 963081.5 1321725.2 837802.2 0 824151.7 763048.8 685801.5 858611.3 1433660 0 978360.1 897268.4 1060514.7 884735.1 2079332.5 912616.2 706663.4 977223.4 1044492.9 1095884.3 1191675.8 857881.7 1005192.5 1094430.9 1295680 1719654 1303439.5 1148842.9 570430.1 615497.1 0 0 478565.9 1979725 1685293.1 1599667.4 1337869.2 1437918.5 1401225.2 930189.3 791003.5 2096351.8 1609209.2 1506302.1 899782.6 1527558 871385.9 1363186.6 1548267.2 1497436 1313786.8 697771.1 1230152.1 621429 1167484.3 976662.5 1474807.2 1884162.2 1050659.2 1143904.2 1095758.4 966850.4 1909506.5 1373161.7 1231848.4 984246.9 1010223.5 953919.5 1032111.6 1086372.8 878317 850746.4 405867.7 614133.9 1184663.3 780586.1 564226.4 437077.9 244779.1 670636 910180.4 1075294.4 390312 1188873.2 1516241.7 1404060.3 1594445.4 2085091.1 1097927.4 1571780 1422494.6 1533115.4 1429301.5 883118.9 0 650849.7 980991 828884.2 1649279.6 752657.7 644507.8 946966.4 732239.9 454563.2 1593324 1076393 1144956.9 850509.2 1834957.1 1182791.5 1032913.7 416883.5 1241161 1149668.9 1094794.4 440103.4 1216854.7 0 850818 1296745.8 1488030.3 481586.9 860894 1071657.3 1339999.6 948948.1 730812.3 748208 1991027.4 729459.3 757551.4 490142.8 881664.5 0 1262133.7 911717.4 838252.6 1089810.4 963035.3 907048.6 862043.8 874568.6 1145224.9 941245.9 1665601.4 1777320.7 1244970.4 989726.4 1377164 893447.9 1120358.7 950048.1 1055505.8 3628355.7 575437.7 0 1299854.2 1098554.1 1483355 1420332.9 1051500.5 1356500.2 939648 1123911.8 967404.9 1193432.3 949882.5 991253.6 1597647.3 1269093.5 1003206.8 1186413.8 1046522.8 1065444.6 918828.3 1220650.8 841314.7 864717.3 0 725480.9 729928.7 520294.7 1497544 1609497.1 1772994.9 1322811.9 977463.1 1227010.6 1030690.1 1240940.2 1091690.1 1164143.5 1267695.1 1261715.7 1524469.2 1192780.9 931459.4 1354388.8 1588476.7 1413310.6 1404288.6 772563.7 450833.3 543427.1 2427556.6 989977.3 1534953 1607847 1503809 1425884 1543179.4 897531.8 1697105.8 1270515.3 0 786093.5 1252692.6 861157.5 0 828378.1 940300.4 510921.6 929700.6 256704.1 391457.3 522281.1 973443.3 360.1612_86.8 C02993;C10948;C19904 Kyotorphin;L-Tyrosyl-L-arginine;Metazachlor;Latrunculin B M+Na;M+2ACN+H;M+H-2H2O Multiple InChIKey=JXNRXNCCROJZFB-RYUDHWBXSA-N;NA;NA 360.1612 86.8 4;4;4 360.1803_141.6 1450031.7 1003570.8 1282359.7 661851.9 2169798.5 3294590.6 2081071.2 650906.1 948458.4 1961943.1 849334.9 2033100.8 1994526.5 1971102 1282416.7 1815724 1733554 2488638.3 1829242.3 1526683 1262687.3 2497633.3 1533913.4 1826924.6 1043697.5 807806.2 1355589.2 1455399.1 985678 1340529.4 1609522.5 623885 1954380 962524.4 960811.1 2167865.5 1141780.6 1553998.8 1283306.1 1124164.1 2021748 1572108.4 1378151.1 696017.3 1142942 1105392.9 1028852.5 1694537.3 1555737.1 749948.5 2199132.2 1181205.5 1960769.3 1497580.8 777918.7 2278112.3 1856979.5 784457.7 2638444.2 1679056.4 1543698.7 3187409.4 1111294.4 891325.7 1883383.1 766740.1 2096395.4 1271948.6 1153355.8 1919799.5 1252960.7 1975650.3 1828303.6 1109511.7 2044228.5 1404698.6 1077058.5 910858.7 1508522.2 1762233.3 1116168.2 606091.5 1946899.4 1307765.8 1292847.6 1183703.4 1090986 939395.4 1338311.4 1274442.3 1564554.8 843142.4 1432697.7 1455368.4 2288990.9 930702.6 1225806.6 1381739.1 382591.7 1740690.7 647520.5 1367158.7 1384107.6 1228693.7 1587812.1 1774402.1 1737839.5 1506473.1 1620749.1 1574447.2 1691634.6 1026089.1 1040926.9 1239671.7 1107652.8 1097937.5 1535154 3921498.8 1566736.1 1709672.9 2506416.8 2469686.9 1232504.9 1478116.8 1293190.1 1615348 1575894.7 1009331.3 1748974.6 1258519.9 1466686 1079263.6 527123.7 1632512 1120054.9 1366416.9 1338905 1498494.7 466207.6 1342671.8 1343105.5 1571433.1 1719746.6 1217853.2 1415466.8 607057.6 1407430.9 390861 1964307.6 1008266.5 940523.8 1447956 1403964 3473304.6 1934796.1 1634932.7 1093231.3 1083731.5 1161753 2195729.4 738324 1815415.2 1676037 1538450.2 1403454.6 2640471.7 1491497.6 1421603.4 2264236 1594100.6 1528441.7 1601167.9 857223.7 790998.2 1466715.7 1892920.1 2480342.5 1671888.9 1236289.6 1538130.4 1099251.6 1257534 1010116.7 1391980.6 793499.6 1656245.4 1075340.1 1135128.9 1707536.4 1409206.5 2608223.8 2024960.7 959200.3 1501145.2 1218634.4 1344282.2 350760.9 1695182.1 855437.5 1549802.8 701834.2 1826039.7 2010195.4 1919016.7 1305240.3 1329600.3 901452.7 1533517.4 1512597.4 662008.9 1093209.2 2002405.4 1877502.3 1498039.9 1658420.5 503306.6 1684034.9 1514648.6 1364249.8 1725150.4 2170447.5 671719 1591143.1 1605365.2 1003549.5 1104015 1983063.3 1123695.7 1074423.4 1224554.1 974907.3 1179154.2 1649355.5 1364025.9 1054064.2 1669583.5 1825165.3 1561432.5 3586034.9 844448.4 1290987 1180099.9 1575653.2 582772.6 1803146.1 1630286.4 823545.3 360.1803_141.6 C18495 Etoxazole M+H Unique NA 360.1803 141.6 3 360.1933_25.5 684916.4 0 0 0 5308416.1 668562.6 3968493.5 887966.6 2962646.8 2764001.6 387361 1492705.7 2398047 42902.4 926260.1 1682660.6 2680048.1 6037838.2 1178326.2 3270588.8 2921006.4 938720.3 851784.1 0 9175459.5 0 0 10035182.5 3086814.6 889605.3 1621081.7 687630.5 2937518.1 1591426.5 1228296.2 1086757.8 1545116.4 1470036.6 1376374.3 1219634.7 2216396.7 1251509.6 1181328.1 9724526.6 993006 576729.6 2102947.2 767083 0 0 0 0 0 0 1071833.3 556095.8 2045234.5 3167269.4 0 700305.7 2340507.9 1297007.2 443414.4 1380232.1 10873592.9 2517119.5 2310274.3 1713217.3 2293937.6 2316505.1 1979605.9 1266960.7 518039 1780714.2 0 0 10538887.9 5188123.8 2063204.1 1305670.7 866274.2 1161796.4 1606774.9 1747198.2 5141958.7 2979575.4 2665723.6 5598622.2 948236.3 1490639.2 714598.5 589269.9 842594.9 2360246.1 2035614.7 1643881.8 1753868.8 0 0 0 0 682253.4 686635.4 1590285.6 2794699.2 1685416.9 1741340.4 1499342.6 2628822.7 2172724.3 1416598.1 1354655.4 1378713 1263022.1 2256254.8 1403990.7 1582377.5 1483960.1 2256076.3 1505474.4 1270930.8 1332257.5 2123378.6 708407.3 1955790.2 1591550.9 17605291.6 1437530.6 2407743.1 1892294.5 1350212.1 2258102.7 1576992.4 1442026.5 1602354.7 1978427.4 1732646.6 0 7019677.2 1929449.3 1712317.2 2090112.6 1080256.8 1574912.9 1590436.1 2297748.2 675706.6 728540.5 0 0 0 0 1197456.9 28696.9 2947345.6 1888033.7 2505000.5 2019220.8 1071298.3 1955346.4 4581185.9 9794742.6 1230485.2 5398617.4 1211127.1 6411154.9 3240092.2 2151738.7 0 2686166 1137252.6 1858582.5 527749.5 0 652661.5 0 2595623.9 8758248.5 2263168 1206982.5 727771.2 1991480.7 896638.7 2919213.3 2258343.8 3773718.7 0 1658032.8 474605.2 2214355.8 962385.9 1053441.5 629454.8 2662579.2 3497683.7 1255180.2 0 734898 0 0 0 0 2912815.6 535467.7 0 2483890.7 1926856.3 2195650.1 1032432.4 1712488.1 1481178.5 2902462.3 10697437.1 1413475.7 2136379.2 3061754.5 3272760.5 2919057.1 4298499.9 1974246.2 3222021.3 3391084.7 0 0 667334.8 1944156 0 2594548 2446634.6 465723.6 2667823.4 2573945 3975903.9 1379415 0 2573424.8 0 1082718 0 937943.3 2592736.4 2405196.6 1352039.2 0 0 0 1719353.9 360.1933_25.5 C06938;C07475;C07534;C08162;C09254;C11791;C14391;C15063;C15124;C19061;C19730 Danazol;Lobeline;(-)-Lobeline;Ethynyl estradiol;17alpha-Ethinyl estradiol;Ethinyl estradiol;Ethinylestradiol;Exemestane;Vobtusine;Bremazocine;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;Phenisopham;Crocetin dialdehyde M+Na;M+Na;M+ACN+Na;M+ACN+Na;M+2H;M+2Na-H;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+NH4;M+ACN+Na Multiple InChIKey=POZRVZJJTULAOH-LHZXLZLDSA-N;InChIKey=DECIPOUIJURFOJ-UHFFFAOYSA-N;InChIKey=BFPYWIDHMRZLRN-SLHNCBLASA-N;InChIKey=BFYIZQONLCFLEV-DAELLWKTSA-N;NA;NA;NA;NA;NA;NA;NA 360.1933 25.5 4;4;4;4;4;4;4;4;4;4;4 360.2534_26.1 0 9902344 0 0 0 0 0 0 0 0 24986773.1 0 0 0 0 0 0 0 14887005.1 0 0 0 0 31220528 0 5766376 0 4696673.4 0 29639820.4 0 0 22890784.3 0 0 19884586.2 26413284 0 0 0 0 0 0 0 0 0 0 0 0 0 9846654.6 14956721.9 0 0 0 0 0 0 0 0 0 13994156.1 0 0 0 0 0 0 0 0 12512913.5 0 0 0 0 0 0 0 0 0 9351671 0 0 0 0 0 0 0 0 0 0 14235383.7 0 0 0 0 0 10368011.7 0 12472893.9 12061363.4 9880393.9 5187389.8 0 0 0 0 0 0 0 0 0 0 0 26943622 0 19488304.4 25553207.1 0 0 0 27392305.7 0 0 0 0 0 0 19304050 0 0 3996108.7 0 0 0 5815537.7 0 0 0 0 0 0 0 0 0 0 0 0 10881898.8 11057857.2 11835970.7 11338059.7 0 19157867.5 0 0 0 0 0 0 0 0 22761375.4 0 34839455.4 0 0 0 24445886.2 0 0 0 0 0 8474936.3 36260600.7 27522172.6 0 0 0 5160513.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12255474.4 10076849.7 12679728.9 19762433.1 0 0 0 0 0 0 0 14136574.4 0 0 0 0 0 0 0 0 0 0 0 0 9711956.3 11390446 0 0 35113635.7 0 0 0 0 0 0 0 0 0 0 0 24065292.8 0 0 0 0 6840015.4 30161742.8 10863601.9 0 360.2534_26.1 C08656;C08700 Ajaconine;Napelline M+H;M+H Multiple NA;NA 360.2534 26.1 3;3 360.2743_30.4 0 0 0 0 4286997.8 15502188.1 0 0 11850294.1 28494626 8322270.5 17605097.8 12652646.3 5774818.9 0 0 6818265 14599364.9 26962176.7 9368043.3 24475796.7 23492035.5 6771196.2 7317022.4 12293163.5 8018782.7 0 22290071.6 20862621.4 12794968 10997766.2 5613003.1 7190870.7 8995816.5 9060223.9 15234037 15146937.5 13237745.5 2897596.1 9621124.7 1247024.1 17737789.9 14974522 6001087.8 26639999.7 17061651.6 3560562 4271593.6 3593824.9 5738123 9474647.8 12399922.6 10280415.8 0 29447505.5 6501031.2 17462657.4 13698853 2099160.1 10657374 8808625.4 10349223 2963875.6 21382880.5 11611524.4 20412256.7 5599570.9 5230403.8 0 21107019.9 10201659.4 20539782.9 17727445.7 29559564.6 0 6111287.6 6478081.2 12766605 7313693.6 10761079.2 10470553 5141129.5 9676221.3 3711164.9 6428438.8 5115185.6 14088719.8 3905696.8 20658033.3 17942205 1421953.6 16607966 6552443.1 14337666.7 7567430 5696676.8 21944323.3 6800886.6 6610551.2 11255001.1 11007606.2 2899785.3 4767215.7 15334697.7 18852100.8 12734156.9 9186383.1 20056342.1 6700976.2 16055935.6 16614013.7 14537747.2 17708984.6 5102787 8957481.6 23697967.3 19287069.4 4757741.6 27071331.3 10094493.3 3445673.8 15084595.7 7102339.8 0 17774710.4 17535138 8068046.7 2141405.6 0 11117821.8 5389917.4 32285520.3 5759343 18698912.4 8536497.7 24931960.1 11458890.3 5881215.5 7907554.3 6749553.1 8854142 25153255.1 11208105.9 220885.7 8727044.6 12068657.5 10279441.4 10573321.3 0 6434324.2 3007746.7 2018967.5 9008812.8 9074551.6 9046316.4 0 7987871.5 11236696.3 11071020.7 19821534 20020040 11628317.5 4306705.9 6865800 21938997.5 30319465.3 8434034.1 7794830.1 17767400.9 5529831.7 1503981.5 14721597.5 14678575.7 1949051.4 4604313.6 7241422.9 2814966.9 14914672.4 18965290.6 14469284.9 27348461.2 19021127.6 11108246.2 24708829.2 19293075.5 16062441.2 19715788.7 18375755.3 16483322.2 7526492.2 7167650.2 7875339 16320060.2 12862931.1 28039350 9148023.1 8569204.7 0 6928915.1 7739330.2 2565248.5 3961366.5 23140559.7 9211860.4 8501222.4 21065578 10078126.3 4385054.7 10110753 14554685.2 13534819.7 9361702.1 14874369.5 3456085.9 19111722.8 8477819.2 27286517 22832542.6 8471501.1 12785811.1 7808820.4 7128823.5 9701708.7 0 10433721.5 26618910 4227528.7 15913460.4 4939821.2 21119515.2 24901520.8 21333735.3 7644286.2 14082909.2 4065333.4 14995318.8 4088151.3 16045555.9 19377133.2 5674302.7 1225163.7 15238996.9 16761578.2 4604896.3 4681824.7 8124072.1 7077188 360.2743_30.4 - - - - - 360.2743 30.4 4 360.2935_25.2 0 0 0 0 0 9311238.2 0 1757490.4 4741767.1 0 0 0 0 0 0 0 0 0 0 3387625.3 0 0 0 0 0 0 0 0 0 0 0 1089020.6 4677739.6 0 2426942.4 0 0 0 1523015.6 2829231.2 1072781 0 0 0 3165519.9 1664977.7 0 788141.2 0 0 953567.9 0 0 0 0 3048759 0 0 738468.7 0 1884199.2 0 889403.6 642683.8 7073030.8 0 1813669.8 1060807.1 4008921.5 0 0 0 0 0 0 0 0 2407385.4 0 0 0 2293442.1 0 2252410.7 0 0 0 1174420.7 0 0 475246 3046799.7 248475.8 1557246.1 0 0 0 0 0 1361897.8 0 0 0 0 0 0 0 0 0 0 1337764.5 0 0 0 0 0 0 0 0 0 555581.9 1407033 0 0 0 0 0 0 0 0 3190851.5 0 552531.6 0 0 0 0 0 0 0 0 0 0 3045021 0 0 0 0 0 375400.7 0 0 0 0 0 0 0 0 0 0 962080.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2781946.5 0 850152.3 0 2959714.7 0 0 0 0 0 0 0 0 3870230.3 0 0 0 0 1087526.8 0 0 0 633033.3 0 0 0 0 6503447.6 0 0 0 0 0 0 0 0 0 0 1035577.4 0 0 0 685405.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3637877 0 0 0 0 0 0 0 360.2935_25.2 C14937;C14966 6beta-(Dimethylamino)-3beta5-dihydroxy-5alpha-pregnan-20-one;17beta-Bis(2-hydroxyethyl)aminoandrost-5-en-3beta-ol M+H-H2O;M+H-H2O Multiple NA;NA 360.2935 25.2 4;4 360.3189_26.2 845606000.2 748055007.2 737635843.3 703199555.3 1142049284 1051352514 793174274 1134333889 1253843078 1878271422 912081368.9 1161965320 1333281277 882459971.7 983295228.4 1442338306 1232178574 1362576201 1407592529 1914535932 2453728169 1510058150 868324621.7 1226853731 1503241930 781334568.9 735672926.5 1463442359 1424880746 914758621.1 1660255212 1081893889 1259633274 1957761134 923785064.7 1083747737 1610110106 1574363702 975582668.5 1425679134 828757365.7 1264362889 1550612900 1476774920 1434195042 988198434.1 1614046593 828627832.1 790776423.9 801074614 786661005.8 662588236 655794170.1 687853698.1 1315969501 1069862533 1704415941 1810733767 763243085.8 1302892886 1169898781 1428080961 1065943571 1217241451 1226269182 1883031654 769899255.5 1230443699 1407632324 2050569857 1424007214 1677204258 1040144048 1686150022 777494895.4 739223884.4 963959576.2 1177348872 1472315333 1834075273 1089735917 1116697599 1308384805 1152478195 1026028451 659687825.4 1187391424 1075715739 1481371537 1506811946 1037002931 1398104480 1265152190 1312392961 1423954846 1378463263 1651973521 617761039.6 583361824.2 556263086 519101068.3 584203665.1 602156083.5 1020440926 1948254344 1494631656 1316958251 1244267313 1743025162 1579591458 1010222946 1202072589 1162685705 1223344212 1732006463 1027007791 1195187946 1155454596 1496939686 1416519597 945630057.5 1455379907 1317477717 561257259 1482091796 1683312035 750235969.6 1213032927 1533337776 1229319142 1008483683 1604145751 1215809172 1354232498 1365623494 1485194183 1315063936 177464596.7 1369526741 1462878013 1095606754 1485782569 925407108.1 995151810.4 1343141120 1533578744 460290596 455792215.1 760724480.6 603825436.7 377668419.7 517871075.3 1226837865 953184258.9 1034411745 1006541659 1579222166 1203932820 1257826179 1591048411 1060614227 970352052.9 1192178460 2041662627 1127783512 1560302324 1701231273 1682189487 1070120378 1380696206 1512020217 1151696402 970328026.3 668712538.3 832107448.1 1078182636 1785485883 1139964790 1923171363 1061670940 1073214221 1085609209 1293676999 1742686507 1697210576 1449647506 1332823568 1252532974 1031991434 1453911100 905926593.7 1204976232 1252622190 1604133563 1911243617 1155528974 646194033.9 563240332.1 709081378.1 781722780.9 634268388.7 647055958.5 1554591080 1137146061 856306586.5 1410340339 1331098950 1144892637 1008993704 1650805537 1240442036 1361557104 1063601740 1042179301 1460063168 1297377029 1706726408 1462540000 1554236733 1238181573 1763870654 1227353533 474739728.9 455467216.1 1124518784 1192326096 1139098176 1130171891 1679904949 1285769876 1891315274 1427076320 1221539522 1344762374 197425986.3 1382452430 925145794.5 1299837119 1270778389 1474820178 1092708904 1434626173 1276992778 458300206.3 443503317.7 751662498.3 1343555712 360.3189_26.2 - - - - - 360.3189 26.2 4 360.4445_25.4 0 0 0 0 1343312.5 5855388.7 9031504.7 1424124.7 1079015 2077514.4 0 994931.4 1776688.7 1871221.1 0 1302459.1 3056406 0 1001335.5 2146460.7 2341820.9 6211690.2 1078300.6 696902.7 798372.3 0 0 864815.5 0 0 1239076.1 1145280 0 2329616.4 0 5008303.8 5028541.3 1140777.4 3923310.4 0 0 723181.5 7732764.9 1319784.6 1069321.9 0 1675860.4 0 0 0 0 0 0 0 1638305.2 1856969.1 991316.8 1723546.6 0 1354167.7 0 0 0 0 1118565 2013454.2 0 3172164.6 1060817.9 2067325.4 0 2850769.2 0 1663183.9 0 0 0 0 1583049.4 1547307.6 0 8636235.9 0 1947645.3 9656286.1 0 0 0 1761076.1 1515392.1 781436.3 1366428.4 0 1390436.1 772589.3 1242560.3 0 0 0 0 0 0 0 1514710.4 2680073.4 1684258.6 3163319 1025259.9 2633782.1 2342720.2 1098849.4 0 0 1895507.4 2957563.3 1466515.8 1717598.3 5511889.9 1898220.3 1327207.7 679772.8 0 2314610 0 2923426.8 2084027.2 0 2843890.3 1712570.7 1320936.5 1430632.3 0 0 560874 933918 12325240.2 5976360.6 0 1176604.8 1482852 0 1886053.4 0 1034131.7 1986733.2 1607795.4 0 0 0 0 0 0 2659248.6 0 0 577507.6 3305178.8 1669716.6 2102678.6 2776029.1 525806.8 676638.7 3080127.7 4165766.5 0 1774356.2 2771245 2691454.6 5647295.4 2220649.3 2646718.4 1852596 209327 0 0 548341.7 10062774.6 318211.9 4057845.4 0 0 0 1320570.7 2872469.4 1145659.6 1040832.2 0 1264562.3 0 2063527.3 0 975015.9 1232937.9 2735372.1 2393383.8 1158928.2 0 0 0 0 0 0 1625096.5 0 0 1452380.3 681754.4 383494.4 0 1255390.4 0 1521694.9 0 1232996.1 1653687.7 1916442.2 6717836.9 2382860.9 2195259.2 488438.7 2636815.6 0 0 0 0 3030807.9 0 284561.6 1820896 8903780.1 2164835.4 0 0 3919902.7 0 4607580.3 2484837.8 0 1097404.8 527366.8 0 0 0 0 0 0 0 360.4445_25.4 - - - - - 360.4445 25.4 4 360.6862_50.8 3944555.4 0 0 0 1625727.8 1274886.9 1682723.8 4754237.5 2528688.7 4255940.8 1727579.7 2130855.6 2615402.4 1282121.2 1735338.7 1999036.6 1789061.6 1529290.6 1835153.2 2287914.9 1973093.3 2121801.9 1160880.7 2061465.8 1276593 0 0 0 2423136.9 1542975.7 2714656.4 1808483.8 2708161.2 2174342 0 2788297.5 2019776.2 1874582.3 1241823.8 3190516.8 2588871.6 1924236.7 3931816.6 1883359.1 3036266.7 4752716.1 2506465.8 2992266.1 0 0 0 0 0 0 2063125.5 2485360.6 1874060.7 1856918.6 2117057.7 2283370.1 2096135.1 2205000.1 2827160.3 1694043.6 2345693.1 1520813.9 2044162.1 1319139 2819838.1 3761017.3 2274837.1 2085276.6 1737991.5 2141828.6 0 0 5432143 1382386.9 1571408 2613226.1 5753245.2 2166633 2245515.4 2081688.2 1873923.2 1957971.5 1841822.3 2304070.3 2019021.7 0 2694522.1 1636366.2 485100.4 2029197.9 2535489.1 2401428.2 2310817.9 0 0 0 0 0 0 2724995.2 1941950.2 1336874.3 2384675.1 2660032.9 1879384.2 2680748.1 2563075.5 2455885.6 3369142.1 1826658.8 2886489.6 1731728.8 2276738.1 2379339.4 6169706.4 1728860 3003585.8 3648426.2 2233142.5 0 1951721.7 2398580.6 0 2228204.9 1481868.7 2211577.2 1721704.7 0 1817824.4 2645486.6 1020745.2 3088712.6 1870843.6 0 1613370.4 1842417.9 1600899.7 1480521.5 2268501.5 1850440.7 1253264.6 3367014 0 0 0 0 0 0 4044105.7 3715153.7 0 0 1935529.9 1752725.8 128558.4 853617 2289948.9 2363616 2082250.6 3661374.8 3092193.8 0 728318.1 2509997.8 2313511.5 1980146.2 2985792.2 1719430.2 2028726.2 0 0 1968853.4 2431364.2 1450237.5 1253151.3 1566599.2 2858037.4 2523868.5 3093780.9 3930955.5 2514494 2345175.3 2819261.2 0 3658546 1569827.5 0 1035715.2 0 2612025.6 2102939.7 2318078.1 0 0 0 0 0 2151557.8 2087979.9 3427343.8 3745911.6 2737730.8 2629045.8 2593575.7 1754351.8 1539666.1 1248666.6 2535012.6 402400.9 2292034.5 1498994.2 2743456.9 2251133.5 1720398.4 2375406.2 1627046.1 1357640.7 2737779.8 0 0 2384584.9 2404631.1 1975941.6 2351730.9 1874197.8 5050907.2 1217865 416910.6 647072.6 3050573.2 0 3270540.3 2233012.1 2919427.1 2276474.4 3496364.2 2533238.8 1967345.4 2340174.5 0 0 0 2274877.3 360.6862_50.8 - - - - - 360.6862 50.8 4 360.7033_56.3 0 12186088.2 10941665.8 10717204.3 0 5970943.4 3044674.4 0 5228128.3 0 0 2812750.6 0 2579720.4 0 0 2595882.9 4050025.3 2550126.5 2912748.9 2717054.8 0 2761095.3 0 4279546.5 10218174.8 11300669.2 5041826.1 3425937.2 2472748.1 0 0 2450844.7 0 3983120.5 0 0 3286886.3 2515004 0 0 1715467.4 2716236.7 2076010.4 0 5985378.8 2516561.6 1008891.2 11584775.7 11771618.8 10568348.5 8547072.6 12992126.1 10615095.9 0 0 0 0 1147353.2 0 3428351.5 13581453.7 3810817.7 0 703722.7 1901545.1 6619751.2 2477287.8 0 0 1106701.9 6402109.8 1804115.9 0 10457837.1 11570851.9 0 4342253.5 2728661.4 0 3400915.8 3518243.4 5669613.4 1245577 0 3098031.6 2662392.5 0 2789488.1 5061307.5 0 0 6252567.1 0 3886089 0 2924437.9 9267619.5 8178252 9212059.5 9248930.1 9761401.7 8983042.8 0 1831194.2 0 2660470.2 2082990.7 0 6238397.9 0 0 0 2402159.3 2147820.3 1553491.8 0 0 4111121.4 2731164.7 0 0 0 8406135.3 0 0 6863116.4 0 0 0 0 3626576.5 2039869.3 2579182.3 1431291.7 0 0 0 0 0 0 4244830.2 2093304.3 0 1817059.2 5416623.5 12057200 13455923.8 11717515.1 10467446.6 15001448.8 6721154.9 3127141.4 3757018.2 2732366.2 4756270.7 3293374.8 3735976.2 4882165 2517733.9 2116346.8 0 0 3990355 0 3578830.7 4188371.6 5034800.4 3503499.1 0 0 0 0 9735079.7 6980382.1 0 1321514 0 4451286.1 3799749.7 3775541.9 3587845 0 4485846 4780196.9 3757477.5 0 4728257.7 0 1730019.9 3822839.8 4277458.6 2695708.5 1618072.7 0 3663560.5 15416178.8 14809855.9 9864593.8 10447683.9 9045256.7 8164918.6 0 0 0 0 5015267.7 3469819.1 1805742.8 0 3062482.3 0 2643373.1 0 1123926.2 0 2644090.6 0 0 4525293.2 2832114.6 0 10331662.7 9825851.5 0 0 0 0 0 0 0 11042407.8 1997521.4 2392211.9 0 3802193.9 0 0 0 2882565 0 0 0 8311983.2 8596116.7 9512763.4 0 360.7033_56.3 - - - - - 360.7033 56.3 4 360.8394_58.8 1106914 3389674.7 1614014.2 1485436.1 903643 1873960.2 1586828.6 960955.2 1325878.3 1102984.8 3543346.5 4931930.2 3149035 2634340.1 1623297.4 1784187.4 1191419.8 1840001 984849.9 1145987.4 1289780.9 1274807.9 1924743.3 1574757.4 1196033.3 3059584.8 1507257.9 1422671 832642.4 1895119.7 1292393.7 1323192.8 2269496.4 1226346.8 2924739.6 2493708.3 1114504.9 1392353.3 1132355.2 1082694 4769478.1 1543804.8 1158550.2 1552382.7 1010243.1 6090063.6 9214382.8 1337647.2 2543275.7 1206995.4 4148303.3 5592373.9 3149844.2 2511387.6 3305563.9 348944.6 525353.4 541534.4 274505.9 417629.9 1331851.8 3284384.1 1184490.5 2991950.3 421805.1 1993426.3 1265780.3 1404121.5 730096.8 1651558.9 1229020.7 1105543.4 4361378 2057984.3 1380887.6 2478232.2 3517885.5 961979 3895164.8 2188414.2 675465.4 1708186 7073738.7 2420910.9 1075970 894168.9 2438099.2 1263436.3 4606468.9 1360477 2407642.7 2192085.8 1602441.3 634898.9 1467678.2 974987.3 1134233.4 1940067.4 3298655.6 4764340.3 5322248.3 4214336.1 5176052.7 4129934.2 1804269.6 1942251.4 1327618 1702729.7 935173.8 2191285.6 906579.7 1429364.5 1052424.7 494361.3 2466855.7 719837.9 2360506.3 943501.9 1108883.8 1110089.5 915164.8 1778887.1 1438816.4 3448780.8 1496715.9 2125216.7 6475045.7 1913128.4 1126695.4 1085982.1 1846382.3 2275689.7 1761610.5 988715.5 2079158.6 946354.2 1338311.2 0 1366170.7 748413.6 1618433.6 2118632 927475.1 1267916.8 3232109.6 2197695.2 4617465.9 2642793.9 6883930.6 6709529.4 3828617.8 4577022.9 1326808.2 2174643 3195115.7 1459342.9 724586.6 687363 767344.1 1286996.9 1069928.9 546509.2 2127743.5 2236545.6 1222510.5 1907706.2 1013144.7 3805849.9 2108761.9 999698.4 1327393.4 1481041.1 1546969.6 3987730.8 5300298.9 1076292.2 1427169.5 2556139.2 0 2371451.8 2373602.3 0 1115446 1441761.8 522891.1 0 1575703.9 2403331 926520.2 0 2356817.2 1467880 0 1259498.8 2099562.5 1629612.9 6214624.1 0 6087957.1 2631984.5 5273035.2 4572659.2 1092297.1 1605781.9 1275037.1 1345487.9 991807.7 1264541.9 1275055.5 1522614.7 970741.9 1251153.1 1047640.9 2160257 1511203 1233968.6 755211.2 1469819.8 1286918.1 1327074.3 1503944.6 2307234.3 5893867 1840446 1184021.4 1792869.2 0 1891256.6 1218433.6 1571987.9 0 1405160.4 2519302.7 2333696.1 7930271.2 822671.5 2811884.3 1454555.5 2153702.5 1229985.7 1464934.6 1958375.3 2671643.4 3467789.3 5876331.6 3952363.2 1343599.3 360.8394_58.8 - - - - - 360.8394 58.8 4 360.8642_58.3 0 2804853.1 2573209.1 2566010.8 871091.8 2602998.3 4105860.8 1256291.4 3102438.1 1000410.8 0 3090903.3 757146.7 1131649.6 447867.5 1980401.5 1127351.5 955873.8 526375.3 843641.5 1096575.4 709861.3 1610147.1 0 502929.8 2475486.7 2753832.4 2234881.8 966814.2 0 1199053.6 1992717.4 1488970.2 1333895 1123650.1 1346789.3 895948.8 579602.7 1117834.2 935715.7 0 821217.3 824295.1 6603769.3 872386.8 590261.3 636980.5 926319.3 2662599.2 3206758.9 1986162.4 2172361.4 2577415.8 2997206.2 1141563.1 777118.2 769541 1681340.8 0 755678.3 6621371.4 0 694412 0 707124.1 0 0 0 459103.3 828025.5 0 1686659.2 0 1342025.3 2236731.8 2534392.4 0 0 2073493.7 384601.1 785969.7 0 0 0 542191.9 716677.8 973652 0 1034355.9 1021608.1 0 1052508.3 2133810.4 0 1205029.5 1006554.3 1405209.4 2069379.7 2490676.8 2710580.8 1996608 1871796.1 3583732.7 0 996377.3 1132443.7 1105818 1429145.5 0 1002215.3 0 0 970802.1 957916.4 941529.3 1483466.9 1132784.2 1441132 870329.3 939293.3 924423.2 1188925.5 1243821.3 2378097 1148061.5 0 0 1107919.7 1078524.9 1261880.2 1151806.1 1470610.4 1412944.4 1212420.8 7494129.2 0 716526 0 810071.5 0 777683.8 1262033.7 974703.1 1258886.6 1951044.7 0 2444301.8 2601166.2 3575034.5 0 2680210.8 0 2542517.8 1121530.8 0 4503247 2063885.1 1089609 2216044 465060.7 709446.3 1581682 1135719.5 0 0 4768355.6 1719972.5 1482379.1 423667.5 0 106245.5 842190 570089.2 1954221.9 3142483.1 0 1125547.3 892123.9 1329202 1316968.7 0 2015120.9 1063192.6 1162884.8 1806509.9 1614305.8 1100922.5 2024990.6 685156.8 0 1799585.5 444028.3 3113709.5 2413158.5 1179490.5 755306.2 3252732.7 0 0 3225429.9 4016567.2 2692662.3 1482955.1 0 0 547956.7 0 0 1078279.5 0 1054795.6 0 2223675.3 0 1035884.2 333688.7 950705.1 730527.3 1299288.5 1227777.5 1047194.6 1028818.9 4002357.7 3214631.7 1045881.8 1076327.8 0 0 804861.9 952525.3 1345650.7 3667399 1025883.2 0 0 1597245.1 1614122 1155552.1 388645.2 703451 0 0 1661573.3 2179087.6 3433658.6 0 0 360.8642_58.3 C06594;C14408;C18382 124-Trichlorobenzene;Trichlorobenzene A;123-Trichlorobenzene;Ethylendiamine dihydroiodide;EDDI 2M+H;2M+H;M+2Na-H Multiple NA;NA;NA 360.8642 58.3 4;4;4 360.8856_58.6 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 851782.9 0 0 1230668.2 0 2050599.6 0 0 359956.7 0 0 0 0 0 0 0 2301419.5 0 822945.3 0 1749364.6 4081361.8 920890 442166.9 2257939.5 2099740 1725006.4 1138996.7 3890690.2 1581398.1 1530783.4 680902.7 1853255.2 744754.9 0 0 3157606.3 0 740940.2 1955041.3 587357.2 695410.3 0 0 2850735.2 974500.3 607262 825332.3 1098108.8 1148146.1 1077652.6 0 1158984.1 772614.7 491316.8 1417561.1 757564.8 1140675.8 1707738.2 0 0 0 0 0 984684.7 520394 381265.2 1262096.5 1116328.8 723956.2 960738.9 2709701.8 861690.1 1067951.9 1289077.2 2252285.6 1443938.6 1981392.1 1233886.6 1049530.9 1892602.2 842546.6 1832462 4390845.1 1115256.9 1717116.3 847828.6 0 1419646.2 831094.4 975367.9 1963304.7 2310936.7 349285.8 1275569 1211531.6 1112450.8 917558.4 0 1025583.8 881242 958195.9 1856556.2 1474623.1 1405098.5 1733058.4 292288.8 0 0 0 0 0 0 1272499.9 791593.2 0 3874187.8 321710.4 1231971.2 2134938.9 742490.2 1361441.5 1671983 795993.5 1072300.7 600015.5 1076903.6 978301.5 1884894.3 972916.5 866473.3 1029093.8 947860.7 907447.5 0 0 1721305.8 1635555.4 739655.5 1596084.5 1104598.6 865370.5 2561002.8 1269689.6 809693.9 2449404 2655236.8 657484.5 1133196.3 1010419.1 1875786.4 3115264.5 1296611.8 4497956.1 2523609.6 1192679.8 1809201.5 0 0 0 0 0 0 1774309.5 2507958.5 1157842.8 1157362.8 1710765.8 550097 813780.1 1328476.5 1075396 386926.8 1992268.6 619453.8 1862933.8 206907.2 1067108.7 1344527.6 1717985.4 1179959.5 5217780.1 1316668.8 0 0 1498620.2 1902946.9 2097719.7 1287494.3 1075596.8 1554874.7 1819047.3 1229048.9 1219762.2 1515371.4 0 1334760 2059924.5 1323176.9 961245.4 1268368.4 1229817.3 1069426.1 1368228.8 0 0 0 0 360.8856_58.6 - - - - - 360.8856 58.6 4 360.9248_205.7 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 360150.9 0 0 0 0 0 0 0 0 0 0 621088.3 0 0 575359.1 380459.8 574648.8 0 524833.3 0 0 0 0 0 0 165033.5 431348.2 200550.2 447556.2 1127809.4 752106.1 0 472441.1 584474.8 0 0 766264.6 0 649751.3 602527.4 0 0 0 687015.5 0 0 0 0 465506.4 588117.2 0 605279.2 0 541354.4 752775.9 221348 612307 0 386699.8 730587.4 513059.9 593420.7 436983.5 0 843790.1 943478.2 318902.1 0 0 0 0 0 0 0 0 0 0 0 0 607298.4 360550.9 0 0 0 0 1214541.7 437770.2 748732.8 0 0 0 0 579480.7 0 0 0 0 435683.5 0 498196.2 0 571413.1 650107.2 0 0 635226.7 0 0 0 0 408618.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401874.2 0 0 669769.6 0 0 0 388700.5 643400.7 0 445824.6 605392.9 0 0 0 0 616285.3 512911.8 0 0 0 1124457.8 0 0 0 0 0 0 0 0 0 470233.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 747251.9 380584.4 0 1130402.6 0 0 0 0 0 775939.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 529618.4 0 0 725031.7 0 0 0 311758.2 0 0 0 660428.2 360.9248_205.7 - - - - - 360.9248 205.7 4 360.9316_59.6 2545825.7 11545678.4 8347166.8 9031552.2 1636548.2 0 0 0 1652097.6 1520462.6 0 0 0 0 0 0 1279287.8 905037.5 1630761.8 1747982.3 2143153 0 0 0 1798101.1 6491459.1 6203369 2509047.9 0 0 1547062.8 0 1558499.4 1753589.2 2867746.8 0 1326081.4 1507948.3 0 0 0 0 2157105.6 2033461.6 2233798.2 2275158.2 1813954 1874766.6 6689725.6 7414692.7 16258209.5 10749869.3 6018602 7162750.6 0 0 0 586209.1 0 0 0 0 0 0 0 0 1208201.4 0 0 0 0 848665.6 0 0 6215099.9 6055121.9 0 0 0 0 0 0 5962271.9 0 0 446686 603559.1 0 363508.4 1187587.7 391707.4 0 3335574.9 0 476668.5 0 851231 7107601 7090395.3 11270571.9 11032779.6 7045363.2 6854677 0 722651.4 0 0 1434492.2 0 0 0 0 0 0 0 0 0 0 445117.5 0 1807279.8 0 486379.8 6595683.5 1626085.5 1590224 5251743 0 0 0 0 0 1292474.2 0 838648.6 0 0 1386446.5 0 1170470.9 0 0 0 1121314.3 1578834.1 0 7452682 8336083.7 11088976.4 11504866.5 5912111.8 6283567.2 0 1054962.5 324285 0 1312455.3 0 3438598.1 1447749.6 0 0 0 734272.8 0 1147569.2 1424653.6 1185078.1 742080 1225144.2 0 0 795714.7 6858975.8 6687725.3 0 1941808.2 0 0 0 1560952.6 0 0 886448.1 0 0 0 1960210.3 0 0 2107338.3 0 3279452.6 4874128 0 0 10195557.3 11165535.9 10937162.4 11102932.8 7434727.5 7067597.5 0 0 0 0 0 3535841.1 0 0 711949.4 0 1851236.8 0 0 0 771800.4 0 620341.2 973023.2 0 887623.9 8194581.2 8184815.2 531924 0 0 0 0 0 0 4495144.4 727339.2 0 5692294.7 921791.8 659400.4 0 908809.3 659223.3 0 0 614418 8155794.2 7344291 10353439.3 0 360.9316_59.6 C07279;C18241 2-Aminoethylarsonate;2-Aminoethylarsonic acid;Tetrachloro-ciscis-muconate 2M+Na;M+2ACN+H Multiple NA;NA 360.9316 59.6 4;4 360.9464_59.3 0 4235068.8 3618412.1 3840740.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5107441.7 5367475.7 962797.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4819281.8 5035380.7 3648608.3 4974743.9 5510185.1 5077713 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4642099.3 5428295.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 945255.4 0 0 0 0 4206064.1 3974173.6 5452355.4 4849260.4 4751924.1 4668105.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4562124.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5074409.8 3659570.4 5871297.7 0 4346723 3718902.7 0 957796.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5143343.7 4995125.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5029662.5 0 6021464.5 5360985.8 6210769.6 5182158.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4673254.6 5413414.1 0 0 0 0 0 0 0 1245394.1 0 0 0 0 0 0 0 0 0 0 0 4669490.2 4504484.4 4127050.2 0 360.9464_59.3 - - - - - 360.9464 59.3 4 361.0583_71.1 4028180.8 19988977.9 12770897.7 14572715.7 6957839.6 0 230427.5 1484252.1 81033.2 0 16280775.2 342733.3 1435047.8 37870 405157 0 1620654.3 6041854.1 7021025.5 255542.7 0 0 0 18687635 453146 9799092.7 14280237.6 10692678.3 137385.2 18266145.9 2745758.5 3888030.6 8366935.4 628676.3 812280.3 10848527.9 6077921.3 0 19009.6 1940314.1 0 0 0 0 1316008.8 867606.6 617657.7 146750.2 9852738.1 8713080.6 24268247.5 18951439.7 12751724.5 14622929.3 3007986.7 1912868.8 1594870.8 0 2464625.5 5500223.5 3361967.9 36860016.8 2595690.9 5808661.5 5587036.8 3685940.2 1464506.9 3454328.1 5284258.7 3756312.7 25398101.9 1203969 0 699657.3 12572783.5 15558977.6 1743501.6 2655710.6 4359824.1 2230841.5 9262673.6 3198135.9 4044069 2121859.1 2654803.5 993834.5 2043427.2 5878201.1 3361919.5 2269777.6 2192017.5 5407639.6 2895456.8 1748671.3 1946372.4 1617159.5 2028909.7 9822311.7 9002276.1 19054718.4 23459699.8 9132871 12639161.6 1675367.2 2159520.7 3873266.1 3556469.7 1928458.8 2203931.3 7410916 4579846.3 4043026.8 2542916.7 1650825.1 18576716.4 0 4126460.4 17634470 2024632.1 1026295.2 915433.8 15495829.2 1983478.2 7258337.3 1301287 4417195 1719021.8 1463427.5 8591659.4 1782374.2 658109.1 9030430.3 1362114.6 2293265.6 746813.3 9450056.9 3198067.9 0 585202.5 1449180.8 1829952.3 0 1703478.2 746284.2 2051952.2 5144054.1 20546696.4 19375375.8 29858814.2 20624217.8 18960748.3 768393.2 2445863.9 3764619.5 1162006.3 0 651059.8 3393497.1 1658472.9 0 1511735.7 1332372.7 7044492.3 2135975.9 3628957.4 780451.6 0 0 3565585.1 1042397.4 1427467.7 0 1980859.4 19437022.6 2870953.6 5053766 14052038 3584290.4 1872106.9 2171972.9 7106820.6 0 0 1420144.9 6920392.9 2917863.5 2370325.6 2266078.3 6203218.4 0 909491.3 5857674 2628167.6 7874437 1746927.5 1779680.3 20185270.5 7978478.7 27507166.5 29657286.8 13893700.5 3713421.9 4625429.1 1441745 3849049.9 3076520.7 4010598 4193327.2 1172803.1 14393050.6 1917831 408934.6 2677359.4 0 9237447.9 5040342.3 0 4942587.8 0 1053362.7 1159200.8 2676465.2 11780583.2 21280081.7 3922874.9 5254760 11103808.3 12825415.4 0 5146045.6 2271401.1 2446124.7 0 0 0 0 0 6081162.7 11534914.4 0 0 0 0 8635808.8 7937156.8 18121834.5 2097616.9 361.0583_71.1 C11453 2-C-Methyl-D-erythritol 24-cyclodiphosphate;3-Methyl-1234-tetrahydroxybutane-13-cyclic bisphosphate M+2ACN+H Unique NA 361.0583 71.1 4 361.0898_44.8 2876232.3 0 1186108 0 1551900.6 6031572.1 1395977 3532317.1 3423054.5 4481595.1 1531492.2 5457252.1 2327855.7 2848030.6 2796886.1 2134058.6 2610256 3514695.6 9205741.6 2444490.2 4751350.2 3372882.9 1286186.3 2160654.5 2360218.5 7223004.3 2129118.4 2676482.3 4027399.6 2775354.8 2776797.6 5043011.1 1978053.3 4330295.4 2585460.9 1895562.4 2161171.6 2189149.1 2257192.3 1853753.7 1784666.1 2288723.5 2636313.9 2158197 5538677.3 2944508.8 2257261.7 5226488.4 3347247.6 2701739.8 0 1762377.7 4637464.1 1289577 3787892.6 2154564.2 3147402.2 2765748.6 1624491.7 5277903.3 3439103.1 3159782.3 1919378.3 3000363.1 4108161.5 3531312.5 1208680.6 3724838.2 3371694.1 2930883.4 3927369.3 4935471.6 4987931.4 3016849.6 2358262.7 2237432.2 2787945.8 4893942.7 1624306.4 3210081.1 1141659.3 10444247.6 3496938.6 2654451.7 1837242.8 4525778.5 2657362 3627445 3113490.1 1586917.8 1701629.1 4949170.5 2229009.2 423519.8 3180162.9 2115562.7 4011904.6 1128669.7 1072310.5 4090887.2 1899752.5 2221734.3 2232750.3 2346695.4 2756271.1 2510125.4 3230207.3 3168103.4 3065371.4 3599000.1 12811978.2 3334547.9 3124936.3 3339686.5 2603073.3 5206632.1 6280364 4292938.2 2443854.9 2192115.8 2033615.1 3104870.2 2295755.4 2018571.3 3436163.8 2368752.7 4646947 2378215.3 2581225.2 2742122.1 2325835.9 4432566.5 2513180.3 2691715.1 2236150.1 0 1941649.7 0 2019669.6 1435089.8 2524657.7 3339219.1 2310957.2 1791200.7 1311005.6 3058696.2 2687687.2 2162645.8 1622902.5 0 4428509.8 3457786.8 4038913.8 3418036 2023754.7 1649476.2 2255937.4 2021143.1 1567351.3 1679256.9 3495347.2 1352980.6 2464642.8 2681210.9 1724922.8 3400378.9 1697615.6 2262383.6 5589951.8 2309078.6 1639742.1 1848431.3 2807173.5 1977531.4 1146300.9 8112150.7 2399364.7 2623846.5 4127504.1 1699365.2 3780226.4 3530378 2220717.3 7999106.4 4464135.6 2746561.7 2620638.9 2114256 3378200.3 1858889.4 1233766.2 4515202.6 3914469.1 1353330.8 5734986.5 2382950.3 8124010.5 0 0 1473708.5 963036.4 766397.9 2961089.5 2935909 5040251.2 3117694.9 4177948.4 5380145.1 3185483.6 5022154.4 2418768.4 2475284.5 1758645.2 2462126.3 4475986.4 3573455.9 3493245 1461014.2 3659720.2 4578148.3 7496192.1 4758978.9 1916800.7 1684890.3 4012770.8 2772085 2161324.3 3788187 2449953 2191211.9 2710987.8 2167573.5 0 1673599.1 0 3088854.1 3508343.4 2655844 2240164.4 2233481.4 1560328.4 4014767.4 3927775.3 3045261.1 2438273.2 0 1250238 361.0898_44.8 C01850;C04552;C09764;C09982;C10031;C10115;C10116;C10191;C17787;C17957;C19487;C20508 Rosmarinate;Rosmarinic acid;Chrysosplenol D;345-Trihydroxy-367-trimethoxyflavone;6-Methoxyaromadendrin 3-O-acetate;Acerosin;Chrysosplenol C;Quercetagetin 373-trimethyl ether;Oxyanin A;Oxyayanin A;Oxyanin B;Oxyayanin B;Thymonin;Arcapillin;Irigenin;Nitrovin;Difurazone;Versiconol 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=DOUMFZQKYFQNTF-WUTVXBCWSA-N;NA;NA;InChIKey=BTMNGQCCCWTUQH-UHFFFAOYSA-N;NA;NA;NA;InChIKey=BAIRXMVFPKLWSE-UHFFFAOYSA-N;NA;NA;NA;NA 361.0898 44.8 3;3;3;3;3;3;3;3;3;3;3;3 361.142_28.1 326883.8 0 0 0 1603210.9 761473.9 1320565 455660.2 579641.3 3677423.5 1230536.9 2183569.1 2884962.7 5676940.9 3835688.4 363153.3 11904429 2032627 1031941.2 1909222.5 1901158.1 2110053.2 0 506782.6 2102934.6 0 0 1568537.2 1227575.6 773199 1253651.1 151745.8 0 2356129.1 11498673.9 918954.2 0 8104512.9 1629126.4 2140835 0 2578017.9 3211861.3 3161760.8 3740190.1 702464.6 2551187.7 1612055.6 0 0 0 16572267.6 0 0 1509819.1 1535556 1542328.1 1996651.9 3543485.3 1230616.5 0 0 1099440.6 1411407.5 0 2216513.8 0 1251050.7 2646017 3147775.6 716569.3 1668248.8 1191837.8 2063829.6 0 0 1170116.5 0 2358945.2 1850753.7 2315926.8 1298888.2 6600531.2 1389393.9 925764 877114.2 1976045.6 477506.3 2477937 2222255.8 0 1448633.3 1956818.8 997768.1 1922150.8 3218082 2575438.1 0 0 0 0 0 0 0 2137510.9 2488489.1 346426.4 2586611.3 2689781 1708670.7 6211494.8 5319526.2 390427.7 2367929.9 1078790.3 878079.8 532439.7 5284778.3 2174276.6 0 5768138.4 2076741.4 1087135.3 0 423586.4 451750.9 0 507562.5 0 1264721.9 0 3213299.2 4725255.9 0 486371.4 3980821.2 0 0 544405.8 2054295.7 0 10539587.8 3621695.1 745211.1 2246231.3 1100579.9 0 0 2556461.5 0 0 0 4651783.2 883319.7 1465307.7 0 1249068.5 136672.3 12215374.1 952340 844385.3 0 0 2736009.3 4344516.3 0 1856258.6 645299.9 5057818.2 541905.8 5324918.4 1927413.8 0 0 0 4576631.2 10108576.4 914444.9 3298379.9 1958288.9 0 1129347.3 1579188 4097470.3 3005348 1556780.8 0 823554.1 0 2650487.1 1607776.7 2229221 1652656.4 1609583.1 1130435.1 796570.1 0 0 0 0 0 0 1356404 1073320 0 2034057.7 0 0 1616705.4 5381850.8 1278428.8 0 0 1543016.1 1534383.8 0 0 0 1714113.3 0 1339460 0 0 0 0 3450745.8 0 0 1874762.6 0 2817904 7994523.7 0 1603581 0 1484207.7 0 1000402.1 0 1237630.5 1688391.3 1270008.1 0 0 0 0 13033421.4 361.142_28.1 C07184;C07713;C13487;C17754 Valacyclovir;Valacyclovir hydrochloride;BW 256U87;Nitrendipine;Metofluthrin;3-Methoxytyramine-betaxanthin M+H;M+H;M+H;M+H Multiple InChIKey=HDOVUKNUBWVHOX-QMMMGPOBSA-N;InChIKey=PVHUJELLJLJGLN-UHFFFAOYSA-N;NA;NA 361.142 28.1 3;3;3;3 361.1572_87.4 872290.7 0 651413.3 671191.6 820936.3 699611.5 0 0 0 13939867.1 0 631003.7 618404.9 988366.9 0 634294.7 516492.1 1092752.6 0 0 0 573344.2 0 0 0 0 0 0 1121320.1 0 0 0 0 0 941325.4 0 0 497802.1 0 889360.3 0 0 0 764961.4 876625.5 818456.9 733475.6 639413.6 0 0 0 0 0 0 924230.3 205111.8 772355.1 287617.6 377267.7 368161.5 0 680821.9 764423.6 718445.9 0 0 0 0 1516009.9 1029511.3 0 13731647.5 215582.9 0 0 0 709111.7 1214942.5 1294665.2 0 807454 0 578282.3 0 605695.3 0 471712.1 219464.1 0 622662.5 0 1104139.8 176405.4 0 559839.5 633353.5 364604.2 0 0 0 0 0 0 0 1719050.8 1438620.7 0 2675241.2 657268.3 0 0 386490.1 0 465272.1 0 893565.8 601262.8 0 1145151 0 0 0 0 0 0 0 0 341461.3 0 0 558511.7 0 304078.8 0 0 0 0 0 0 1229105.3 1044693 0 1889575.9 649077 0 0 824991.1 0 0 0 846068 0 0 0 658069.4 0 0 0 0 0 1216460.9 0 0 0 583309.2 1699859 1298937.7 0 0 737743.6 671334.3 894091.4 0 371129.7 0 1305928.6 1407378.2 0 1833137.1 994637.2 0 2606955.1 0 0 414723.8 583688.2 0 0 2252831.4 1847974.5 165745.4 1107205.8 0 1154983.6 0 1138098 0 0 0 6127866.2 681.3 0 0 1074369.3 571449.5 0 0 0 0 739031.3 938024.4 0 991036 0 398832.7 0 0 0 1156571 0 0 0 0 0 1855117.4 0 828335 872906.2 0 0 0 0 0 906155 0 157861.3 1644481.9 0 0 0 0 0 564125.6 0 0 0 556053.9 361.1572_87.4 C13676;C17302 LY395153;AL-294;Ethyl 2-chloro-3-(4-(2-methyl-2-phenylpropoxy)phenyl)propanoate M+H;M+H Multiple NA;NA 361.1572 87.4 3;3 361.2009_28.5 4591498.9 0 4485502.6 0 5178637.6 9763987.1 5781352.7 8438940 10580932.1 8199097.7 5183210.9 6000453.6 6558975.7 6053227.5 12114116 5992649.1 6086703.8 9904639.8 11979767.2 5956947.4 9304787.3 13105123.6 4487142.8 7762983 7076667.6 0 0 8735056.3 12384054.3 7665671.8 8244307.9 7371770.9 0 5241233.8 4922584.3 4458351.1 7958185.6 5936023.4 9465001.2 12003234.6 8863161.9 9164098.2 14320574 6202478.5 8083082.3 10751764.1 9350935.6 9847694.7 2124296.2 6740622.8 2173503.4 0 0 0 12505686.4 5295276.5 10633034.3 12625996.6 5413619 10634848.5 6334225.5 10815833.2 4304494.7 11204970 4880197.3 12811374.8 7897034.7 6624453.6 6485283.1 5866371 10332703.5 6525564.6 7190329.2 7046462.3 0 0 3212091.7 6798081.4 6116321.5 6901218.3 11149140.8 3836074.4 6351633.1 7908944.6 7637487.1 6174614 9442067.2 7776929.4 9317009.1 3670086.7 7794464.7 12624293 7538888.5 7253144.2 11731547.1 5451943.9 5108420.8 0 0 2642399.5 0 0 0 5373094.2 10801365.3 9646301.7 12846966.3 9605924.1 9538969.9 7663860 7982262.2 8205601 11506863.8 7013703.9 7791197.7 7171280.4 9979236.9 6260544.6 7616356.3 5668162.5 5122085.7 9631539.9 10837939.6 0 6378440.1 5538510.9 8567216.1 6449857.3 4022852.9 7862651 5822616.3 9984134.4 11855276.7 15896077.6 7060395.1 5717426.4 9459649.9 0 3706052.7 6231865.1 6923562.3 9812790.8 4227411.2 8612954.3 11028074 3456992.8 0 0 3283995.1 0 0 0 5285436.7 5762566.6 3683573.6 3772115.6 6382407.3 5764402.4 6830294.2 11821797.5 9800584.2 10430173.4 6584681.8 7432505.9 12593937.2 15086657.1 4315293.9 11607284.7 3972596.5 6199528.6 4418743.9 6981500.4 7519167.8 0 0 8335520 0 9619326.3 9292079.1 6888138.4 5643805.6 11026342.3 9555038.8 9604980.8 6706820.1 8383197.7 11674752.3 10996659.9 4877493.9 7709724.7 8339375.1 4223126.9 10122851.6 8826754 12473625.8 5130742 0 0 0 1912207.4 0 0 9980025.2 9582643.8 6635864.2 9004302.8 5756125.8 2480820.2 11087537.6 0 8978944.3 7736146.7 8984515.5 3299370.8 5139163.8 6775307.8 13271371.1 7925101.9 6891738.4 10442336.7 10887118.7 7357723.1 0 0 9201795 8902476.8 8781637.7 3496657.3 7544146.4 9516427.5 9872308.9 10352633.7 9088636.3 9425479.7 0 9591569.4 6192897.6 10950869.9 4088017.3 4556300.1 6519760.2 7552540 9368557.7 0 0 1631153.1 5803286.1 361.2009_28.5 C00762;C01780;C07369;C09846;C10723;C18039 Cortisone;17alpha21-Dihydroxy-4-pregnene-31120-trione;Kendalls compound E;Reichsteins substance Fa;Aldosterone;11beta21-Dihydroxy-320-dioxo-4-pregnen-18-al;Prednisolone;Cinerin II;Tricyclodehydroisohumulone;Aldosterone hemiacetal;11beta18-Epoxy-1821-dihydroxypregn-4-ene-320-dione M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=MFYSYFVPBJMHGN-ZPOLXVRWSA-N;InChIKey=PQSUYGKTWSAVDQ-SRPWZAMTSA-N;NA;NA;InChIKey=MFJWBSPRMQOETE-UHFFFAOYNA-N;NA 361.2009 28.5 3;3;3;3;3;3 361.2367_27.2 0 19417258.1 15744730.2 12109444.4 0 3838731.8 8635080.1 3847633.2 4542178 0 13150726.6 2380046.7 3555064.9 0 0 0 2459243.6 0 0 0 0 0 6857325.9 9165555.8 0 14819183.7 11533495 0 0 11914788.2 18144800.4 4073928.1 11733924.1 0 0 9218478.1 8440375.7 0 0 4058839.8 3224707.9 0 0 0 0 3121626.6 0 2594002.3 13715557.2 13223515.3 24043950.2 20616312.2 10406121.6 11830903.2 0 0 0 0 3133035.8 0 0 7138745.1 0 0 0 0 3062564.5 0 3638885.5 0 6576195.8 0 0 3361554 12523391.7 15085568.6 0 0 0 0 4540357.2 0 0 5223826.9 0 2775097.6 0 0 0 0 0 4553877.3 0 0 0 5873668.7 0 13302602.5 13451204.5 20988506.4 18254566.4 11599062.4 12465286.9 0 0 8550206.1 0 0 0 0 0 0 0 10665921.2 11389147.8 0 4682662.7 7341714.3 0 0 0 9673321.4 0 13008190 0 0 0 0 3517687 0 0 6694488.7 1879711.5 0 0 3840040.5 0 0 2788668.7 3329816.2 3960080.4 0 0 12110705.3 0 0 12545236.1 13700150.7 23138245.3 21222898.9 13188793.1 10568452.5 0 4902149.4 0 0 3427496.8 2472425.7 0 0 0 0 7366161.7 0 8390813.7 0 0 0 4938220 0 3386466.9 0 0 16208778.6 11670901.2 5319121.2 0 0 4691846.2 0 0 0 0 0 0 2717644 0 0 3768368.3 0 0 0 0 0 0 0 14314637.4 14043650.6 20612434.2 20553908.5 11952531.7 9289955.9 0 0 0 0 0 1357951.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10940963.9 5937600.8 0 0 9509039.5 6011834.6 0 0 0 0 0 0 0 0 0 0 6147891.5 0 0 0 0 10803521.6 9202618.6 23223958.8 0 361.2367_27.2 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 361.2367 27.2 3;3;3;3;3 361.3222_26.2 93574520.7 82990231.1 79505658.5 76267104.9 128735420.2 118301595.3 89835280.3 126987455.6 140132163.3 214271116.2 100302485.6 128941190.9 152320667.3 99514199 111351715.7 164575393 140686389.1 155740820.7 154939120.8 216017650.6 280257602.4 171859413.5 97077233.9 141031935.1 169838531.9 85734594.5 77022274.9 163797160.9 162686399.3 102425017.3 189292383.4 123722835.2 141943215.7 222203397.9 104679420.7 123249353.9 182775046 179391894.2 109559373.3 159921167.7 92920385.7 146116683.5 179973823.2 169643826.7 162611557.1 113086823 183910181.8 93239652.4 87857126.5 87565614.5 87157007.9 75002771.8 69738389 71707007.2 149504758.8 122438534.2 189826624.7 202890988.1 83188979.6 150201787 134233766 161885579.7 120382618.8 139189424.3 138435548.7 213388525.1 85161443.7 138606228.4 157006583.6 231923027.6 159305733.2 190796869.8 119269055.6 193083084.1 85025129.2 77011680.6 111861299.5 132703127.3 169804689.6 205437266.2 118808580.2 129422077.9 148456247.9 130962625.6 117598380.8 72808227.4 136687488.2 124391968.9 167717905.1 170308824 117186322.5 158044004.1 146556405.6 151518181.5 163299885.4 155874286.4 189311679.5 67640116.5 58564582.4 62016654.5 57134075.9 63814873.6 65283908.2 115133250.8 223627150.7 168951886.7 150498263.5 142328998 197490519.9 178485611.9 112577444.5 136796582.9 131301723.3 141151787.5 199427073.3 117610607.7 135685108.8 130183280 168788134.1 158482790.1 106734857.5 163975648.3 148473328.9 61565937.3 169242653.4 191779578.4 85695966.9 137437326.3 173576614.7 140853505.1 116500819.5 178494763.9 137661684.8 151600360.6 156067821.8 170971325.4 148208419.7 18005110.1 153645272.3 166306458.2 124880818.5 168189524.1 104879325.6 112365837.1 153122727.1 176616286.9 44569920.6 47652170.3 82644816.4 66011229.8 39681249.5 52027681.2 139485955.2 107782192.5 115131429.9 114685331.4 182285073.7 137701165.9 143142165.4 180760984.5 120854557.8 110970170.2 137383338.2 229470652.8 125977881.2 177768283.5 192018763.6 193209450 120317275.1 157621893.4 171134849.7 131471660.9 110438201.8 71572779.5 92653470.8 123307735.1 204902243.5 129384863.9 217080890.8 119617525.1 119399367.8 122345152.3 146869387.9 198073226 191036426.9 164325515.4 148567247.7 144352714.7 117240530.2 163772998.3 102479975.1 137878004.8 142231491.3 182110409 218259195.3 130341256.5 68083189.6 60275671.3 77300869.6 88590036.8 70998005.4 68640086.5 173956382.2 129008482.3 97041776 159304910.3 152886874.5 129324246.9 115993061.7 187712279.6 139444379.7 151704981.9 121616790.2 118764632.4 166806580.8 147302974.6 192818170.6 165835440.2 175828546.9 140524934.4 201248472.3 138445482 42734072.7 47983942.6 128367626 133623833.3 129944246 128048519.9 190165711.9 145399008.9 215648043.8 164916327.5 136366276.4 152019729.7 23435410.9 156602181.1 104714043.5 148569440 145483741.3 170183497.6 121252348.8 162065775.1 145882976.2 48883722.4 45510122.3 82762750.2 150722164.6 361.3222_26.2 C11285 Tridemorph;26-Dimethyl-4-tridecylmorpholine M+ACN+Na Unique InChIKey=YTOPFCCWCSOHFV-UHFFFAOYNA-N 361.3222 26.2 4 361.832_61.4 1633157.5 0 0 0 0 2797579.6 600909.9 3230287.4 3492935.2 1033302 3096456.4 2205992.9 2315310.2 1749766.3 1902775.2 3110385.1 2310071.8 3011039.3 2390875.9 976467.8 3470517.6 0 1035797.6 2815072.8 2986081.2 0 0 2387184.5 0 0 3679177.1 2961767.7 1329679.7 1856604.7 1565217.2 3071963.9 2564469.4 3538731.9 2080169.9 0 0 0 2384498.2 1382915 1345666.5 1261921.4 2981115.8 1155265.3 3531006.5 0 0 0 0 0 2721258.5 462263.5 2012906.2 2312171.8 0 1953122.6 1960906.7 0 2061734.2 3449071.7 0 1267423.7 3676451.4 2229839 2832221.1 756033.7 0 0 0 1441859.6 0 0 0 0 0 2021401.9 735658.4 3478531.7 4439470.7 1253503.9 3322708.1 1291113.5 978742.6 0 1460221.8 0 0 0 2674519.8 0 1841133.7 2008866.9 1493006.2 0 0 0 0 0 0 3587548.2 2409544 2395348.4 0 5383333.7 0 779461.1 0 1727729.7 3170426.5 0 0 1933115.1 2648283.1 0 2293600 2000950.2 0 0 1737469.6 0 1111185.1 1734414.8 4781159.9 1894791.6 1477185.7 2524665.4 0 3186575.7 2325085.5 1165171.8 991443.6 0 1508617.6 0 2901829.9 0 0 2460747.5 1682381.2 1850507.9 961337 1477524.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2826827.4 0 0 2113693.9 2894380.2 2187561.2 0 1809940.3 1232865.4 0 1743674.1 0 2185196 3612986.7 0 0 1291184 811796.1 0 5755633.7 0 0 0 0 3095083.7 0 0 3554735.4 1797740.2 0 1760060.2 0 2208989 1276172.4 0 0 0 0 0 0 3003905.1 0 2215607.9 0 1624924.7 1050783.7 0 0 1206990.8 0 905743.6 2664436.5 3275639.8 1864137.8 5582972.6 1142602.5 0 1751747.7 1012916.5 2171365.4 0 4088582.2 0 0 0 3339360.3 0 2025396.6 0 1137054.3 2086311.6 2035987.7 2054542.8 0 0 0 0 1185553.9 0 0 2310670.3 0 1774005 0 0 0 0 361.832_61.4 C07636 Iodoquinol M+H-2H2O Unique NA 361.832 61.4 4 361.8775_50.5 1028617.1 0 0 0 1610260.1 2842740.9 0 1939868.2 1694215.9 1395777.3 1250528.8 2159990.5 3492039.8 1215264.1 1896670.3 1355730.3 1366816.8 2277041.6 882206.1 1656191.7 2683212.5 1680822.2 1565295.1 1419695.7 1137284.2 0 0 0 1638421.2 1276140.9 1569518.5 1807343.1 1265789.3 1463853.3 4051415.7 1215643.4 1253912.3 1934548.6 1361854.8 1656078.7 2386211.3 1516121.4 1692344.1 2022520.9 2502883.1 1242813 1508768.9 1384244.4 2536735.1 4202600 6633498.5 0 0 0 2824487.5 1525346.7 0 1194388.3 1621126.4 1194200.9 1653043.8 1838607 1383825 1097169.4 2115646.4 1996615.6 1456710.7 1153863.5 2425683.4 2331459.5 2005535.6 4224232.8 1185051.6 1182683.4 0 0 1265962.1 2263570.5 0 1651289 1009208.2 1844768.8 2568158.4 1154771.8 1129047.3 1623504.3 1326255.6 1690244.6 1721532.4 1576322.8 2986464.7 1266174.5 1725637.4 1579602 1431279.3 1494175.6 1862456.2 3554651.9 0 6786712.1 2201396.3 0 0 1888800.4 0 0 3072532.7 1311562.7 1390587 1803621.3 2440812.5 968208.7 2684111.4 1908829.7 2174528.1 401922.5 2639740.4 1687576.2 1238533.7 949123.9 2844495.4 3963756.8 1122959.8 0 1972838.8 1868481.6 5558767.4 1413254.8 2017233.3 2492056.1 1598948 1865780 2007941.6 1965430.3 937867.5 1721864.7 1370363.4 0 1565561.6 1379809.1 1732811.1 1286706.9 3131869 1363730.4 1202939.3 3548346.8 1312218.8 2683437.7 1900923 2823523.6 0 2306232.5 2043391.2 2068154.7 2398045.8 1081997.3 1607575.9 2788903.1 1387299.3 1947756.9 1761640.4 2191001.6 837388.6 2569405.2 1841514.7 2547290.3 1315671.7 2045050.4 2909153 1802964.3 1981391.7 657806.7 1138145.7 0 1646994.1 5694518.7 835406.6 1113885.1 2274044 943902 2767959.6 1641754.6 1526680 1927956.3 2706895.1 1298939.7 4306383.5 901251.6 2194492.6 1074821.9 1979981.6 1941829.9 578797.4 2185502 3400297.3 1657473.1 2040498.3 4674212.1 0 3281635.4 1214713.1 0 1691313.9 1695096.1 821606.7 2835411.2 2105125.6 2616754.5 1316354.2 1266764.9 893081.2 2260424 2800255.4 2242345.4 1463752.4 2228618.6 2749762.2 631616.1 1249560 696986.9 1900543 1462140.2 0 0 1651024.7 1262782.1 1272509.8 1610015.9 2791201.2 3254821.9 883426.5 2852034.4 1080336.6 1549080.1 0 1067457.5 3335213.1 1261677.7 2325531.8 3764729.4 3483847.6 3138873.6 1594978.4 5533106 2033524.5 1845629 1774253 361.8775_50.5 - - - - - 361.8775 50.5 4 362.0193_64.9 3916270.5 2828616.6 3633419.9 3209215.7 4113003.6 1967752.1 2553114.5 4355604.5 0 0 0 4322418.6 2539155.8 3505888.5 2074591.3 2109200.9 2531348.9 4917335.4 3297613.8 2981737.6 2056649.8 2236279.9 2409064 2801851.8 2087204.6 6021673.6 1923675.5 0 3811924 0 3361734.7 2698776.7 2030909 1171764.9 3282947.6 3464797.4 4412042.6 1618203 2757443.4 2388948.4 9455504.5 4830955.7 2447623.9 2562085.4 2097455.8 5219974.3 2460993.7 2307278.4 2453052.3 0 0 2372187.9 0 6753989.3 4883064.4 1825337.1 3564775.5 4163022.9 3052981.7 4015238.3 3320368.8 878100.7 3032896.9 2617491.2 0 6040899.3 2435493.5 2528323.7 0 4542535.9 2124824.3 2106848.3 3997718.3 1857071 0 0 8295637.8 3095817.7 2176020.1 2350347.4 2181284.9 2834933.4 0 2639817.5 3721795.9 2128436.2 3210630.9 0 2245417 2417541.6 3468190.2 0 3528442.6 1979630 1437432.6 2497276.5 2990780.3 2209479.6 1718210.2 4500326.6 5661547.1 2988418.1 2429075.4 617292.9 5333890.9 2519478.7 2945822 4146472.4 2687686.2 4169932.2 3052241.9 3929204.1 2058257.1 1798912.4 2893247 3157225.7 2173017.7 3432265.3 0 5457224 5463275.6 0 3290172.9 2167634.8 2225801.2 3215497.7 3445004.2 4712527.1 3360500.3 2848986.8 2398176.9 2404440.2 3811362.4 2193205.3 1639149.9 0 3458771.2 0 2167013.8 3915950 3451079.5 1037587.7 3858597.9 2249124 4265533.1 5657328.8 0 1916519.6 0 3064525.9 4828404.3 0 2180198.1 4300082.7 2584613 1742638.7 2070808.7 4092224.7 3181771.9 2227017.1 3949759.9 2797186.3 3283838.6 2038060.7 2018819.4 1664869 2132677.5 5065754.6 3811686.3 2242094.2 2265021.2 2371080.1 4781851.4 1310735.6 2349837.5 3185251.2 3193731.1 4096559.9 2338872.1 4157251 4585925.6 1411928.2 7454458.6 6146452.4 3245777.7 2572803.2 6351237.1 2443350 3198013.9 2679531.6 2269535.3 2589238.4 2448531.7 2828497.6 2091005.8 2292886.3 6312134.2 3870179.2 6158724.3 3928370.3 1397805.3 5315823.2 3662215.4 1799673.1 7632665.5 5706946.5 1801006.1 4726584.3 2612432.2 1550986.1 3781744.9 1243096.7 3692089.1 4000797.2 2919109.1 3623480.9 5942251.1 0 0 3316128.5 2787497.1 2444564.7 2401349.8 1327601.3 4315572.7 5218079.2 2645655 2998747.6 1929581.2 3947724.4 2728116.9 2743692 0 0 0 3528739.6 1935882 3610386.9 2810746.2 1938402.9 1627419.8 3496534.4 2226511.4 0 2662975.4 1907972.9 3069562.8 362.0193_64.9 C06328;C07102 6-Chlorobenzene-124-triol;6-Chlorohydroxyquinol;5-Chloro-124-trihydroxybenzene 2M+ACN+H;2M+ACN+H Multiple NA;NA 362.0193 64.9 4;4 362.0622_70.9 0 3536258.8 760071.5 1127376.2 2124830.3 0 0 0 0 0 1439402.6 0 0 0 0 0 0 0 189195.2 0 0 0 0 2082695.7 0 0 1227095.3 625385 0 1799999.5 0 0 575689.3 0 0 625973.1 3240296.4 0 0 0 0 0 0 0 0 0 0 0 741718.1 0 2366832.3 2121809.7 1743352.5 1739798.5 0 0 0 0 0 656241 397560.9 5133046.7 0 650471.7 735354.8 0 0 0 752186.4 0 5749910.4 0 0 0 1537325.1 0 0 0 604141.6 0 1231577.8 0 0 0 0 0 0 845668.8 0 0 0 647927.6 0 0 0 0 0 1227924.5 1231650.6 2123424.2 2271301.4 1351893.1 1240048.5 0 0 633626.4 0 0 0 0 0 274713 0 0 1944050.7 0 431494.3 3264409.8 0 0 0 6261960.7 0 1122707.6 0 0 0 0 970084.2 0 0 923282.2 0 0 0 943027.8 0 0 0 0 0 0 0 0 0 655549.5 2118179.3 1834215.6 2473091.2 2027268.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 535269.4 0 0 2382096.5 0 0 0 0 0 0 0 0 0 0 0 267801.5 0 0 0 0 0 0 0 1563961.2 991800.9 2430986.4 2404037.1 1281863.8 1068902.4 253658.9 0 0 0 0 0 0 1202223.8 0 0 0 0 5137646.9 0 0 350402 0 0 0 0 4480574.4 1445175.9 0 0 880031.4 1044715.5 0 0 0 0 0 0 0 0 0 820801.2 963254 0 0 0 0 819176.9 680478.2 1492409.9 0 362.0622_70.9 C07587;C11594;C14429 Sodium salicylate;E3040 sulfate;Phenthoate;Fenthoate 2M+ACN+H;M+H-H2O;M+ACN+H Multiple InChIKey=ABBQHOQBGMUPJH-UHFFFAOYSA-M;NA;NA 362.0622 70.9 4;4;4 362.2039_29 0 0 0 0 0 1267936.2 1816946.2 4309009.3 2072994.1 0 0 1669435.3 843332.8 2238903.3 6881079.2 4456627.8 1379331.5 0 1609645.9 0 0 3097883.9 0 1716621.7 0 0 0 0 3562168.9 0 2836906.3 1017802.8 0 0 0 0 0 0 1272915.5 3047972.9 0 1163021.7 2397478.9 0 0 2390951.9 1676729.4 2061700.1 0 0 0 0 0 0 1869014.7 0 1286779.1 3233307.6 0 2595020.7 0 0 0 2525790.5 0 0 3541856.6 0 0 0 0 685156.6 1626328.5 0 0 0 0 0 2004448.4 0 0 0 3034697.7 1345362 0 698432.5 1006110.4 2118021.6 858666.2 0 3302997.6 2441486 0 0 6004682.2 0 0 0 0 0 0 0 0 0 0 0 0 1996957.4 0 0 2386452.2 0 3571564.3 0 0 645599 2145774.6 0 1116007.1 0 0 0 2432121.3 0 0 0 0 1688434.9 1065320.1 1784265.6 621728.6 0 0 5059313.5 1339272.1 0 0 0 0 0 0 1839804 0 4402471.3 3805247.6 0 0 0 0 0 0 0 0 0 0 0 0 1706498.5 0 2249949.1 0 2998334.2 0 0 2521837.1 0 0 0 0 0 0 0 1795898.6 0 0 0 0 900811.4 0 0 0 0 0 3901521 0 0 0 3441009.5 0 0 1204275.5 0 0 0 1071918 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3281588.1 0 0 0 0 0 0 0 0 0 0 0 0 1354258.7 0 0 0 2545925.7 0 0 0 0 0 0 0 0 0 362.2039_29 C07805;C15175;C15714 Formoterol;17beta-Hydroxy-417-dimethyl-4-azaandrost-5-en-3-one;Myxochromide S1 M+NH4;M+2Na-H;M+2H Multiple InChIKey=BPZSYCZIITTYBL-UHFFFAOYSA-N;NA;NA 362.2039 29 4;4;4 362.2535_19.8 947094.1 7601987.3 12543280.4 13815341.5 676865.3 2337008 237702.4 4277912 1396080 428250.5 1079165.2 221404.9 2188077.4 224302.4 199002.7 420679.5 208868.9 544252.8 0 198121.1 213692 1600453.5 226829.7 211267.9 8567559.5 13584296.3 13193273.2 2074269.4 168094.7 446082.4 341741.3 2443662.5 197896.2 190261.4 195051 1106814.9 811224 200750.3 173752.7 128875.9 16367279.1 110825.7 241205.3 458404.9 2378621.1 3694756.6 106524.1 138959.3 15919958.9 11239378.7 5903445.8 6870415.6 18969464.3 14629793.4 1481729.8 672192.7 1219182.6 436177.5 1103286.8 895920 3205374.6 1275106 898290.3 216489.7 237810.5 767368.3 1167511.4 459615 909204.7 1325445.1 861257.6 420739.3 0 554961.9 16653466.2 15638522.2 526760.1 1766977.5 689664.2 184441.2 976433.3 2345355.4 894519 843962.4 2098569.5 202558.6 1252492.2 216189.6 216144.3 1453834.9 1416619.3 202186.9 422182.7 521652.9 391981.7 638238.2 4573938.5 11767829 10788482.7 5826115.6 7370720 13402865 12644464.6 971280.2 311590.4 893293 1562616.1 551603.2 1980059.6 861689.9 302914.6 307305.7 603770.9 1520603.2 2212165.6 0 1758380.1 565647.6 2637814.4 584709.1 3510128.3 1941275.7 2165422.8 13087034.5 1177976.8 421076.4 342504.3 398343.6 1062245.5 503616.3 672155.9 1154746.5 317342.1 297714.2 754955.5 327271.4 0 585104.2 1058584 642508 588003.3 656517.3 4101530.7 308110 2562693.8 659868.2 18296051 19431808 7454205 7141405.2 19547578.4 7095901.4 548155.9 1097361.7 1255868 839706.6 770303.9 1382686.6 1031076.2 564707.1 1006047.7 240983.6 254193.3 832499.5 1058968.1 236515.6 302867.2 2630844.6 934102 432126.3 262363.3 1503972.2 2434277.4 22480658.1 7270714.3 3671040.7 846255.2 0 792803.5 454725.3 601358.7 6946337.7 621509.3 258207.2 4696134.6 958184 708767.7 1764979.5 522440.6 603334 285242.2 1061901.5 1248855 3617220.1 1516571.7 544147.1 14985785 10238891 7238553.1 7837620.3 14932393.3 13532158 0 0 246637.8 303413.2 5230050.8 378083.2 878647.1 1209803.3 859210 1058881.8 1574956.5 506002 302205.8 375344.8 2283569.4 419171.5 0 378971.8 312721.6 134194.6 17591733.4 12609134.4 593113.1 48297.2 1518910.8 973183.7 0 4771753 0 3810486.7 0 565025.9 0 0 2940458.8 740596.7 0 261809.5 121583.8 128708.3 1184807 12538658.1 11896186.9 6637986.6 950199.2 362.2535_19.8 C03864;C03865;C10777;C10779;C10786;C16649;C16650;C16651;C17527;C20793 Ethyl (R)-3-hydroxyhexanoate;Ethyl (S)-3-hydroxyhexanoate;(-)-Ormosanine;Piptanthine;Templetine;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 2M+ACN+H;2M+ACN+H;M+2Na-H;M+2Na-H;M+2Na-H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H Multiple NA;NA;NA;NA;NA;InChIKey=OASKNPCLIHUTTL-UHFFFAOYSA-N;InChIKey=ZIWBCJXKYKOLJK-UHFFFAOYSA-N;InChIKey=LLPFTSMZBSRZDV-UHFFFAOYSA-N;NA;NA 362.2535 19.8 4;4;4;4;4;4;4;4;4;4 362.2691_26 0 19450381.4 8285198.1 4252714.1 0 0 0 0 0 0 6195219.7 0 0 0 0 0 0 0 7675868.7 0 0 0 0 12918478 0 8705893 9240496.8 0 0 6095232.6 0 0 7873812.5 0 0 5892664 9349515 0 0 0 0 0 0 0 0 0 0 0 8678167.1 7949170.6 20864771.4 16885262.9 8098201.1 8424545.1 0 0 0 0 0 0 0 3043320.3 0 0 0 0 0 0 0 0 4338026.2 0 0 0 8923973.8 10612067.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4244258 0 0 0 0 0 9850150.5 9049092.4 17972497.5 18801986.1 6684510.6 6605536.6 0 0 0 0 0 0 0 0 0 0 0 6611238.3 0 5702632.2 8553230.3 0 0 0 8191310.8 0 0 0 0 0 0 4901657.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16208903.1 20641691.3 8516187.1 7289056.7 0 4615943.8 0 0 0 0 0 0 0 0 7195592.3 0 7955861.8 0 0 0 5824475.8 0 0 0 0 6390226.3 10856014.8 9179241.3 8272952.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18275290.1 17107709.2 11370916.5 9647256.2 0 0 0 0 0 0 0 1189988.3 0 0 0 0 0 0 0 0 0 0 0 0 9865270.5 7396651.2 0 0 12692075.3 0 0 0 0 0 0 0 0 0 0 0 7030339.3 0 0 0 0 8873637 9198314.4 16879123.3 0 362.2691_26 - - - - - 362.2691 26 4 362.29_25.6 7658337.1 8994083.1 4079736.8 8051587.7 12450149.9 12648863.9 9800923.9 11172427.5 12299641.8 10779120 7458466.5 12871047.8 11090442.1 13751559.8 12119804.4 12756278.7 10547967.2 12794540 9311702 11727017.7 11640368.6 13198713.7 10873981.7 9596192.1 13169077.4 0 0 10464862.8 12838607.5 7492773.9 14031482.6 9622939.4 7389187.8 10675683.6 12038511.4 7808639.1 9646886 12491376.2 10922056.8 10097381.1 10564718.7 12468535 11824419.6 11452132.4 11608475.3 10714036.8 11761468.3 10342079.5 3414661.9 4884731.8 7013531.8 7338498.6 6596521.2 5999791.9 11387236.3 10803210.2 13109988.6 13368876.4 13065541.6 11199779.8 10914991.4 11986474.3 10454082.6 13834896.8 10153734.5 12963443 9351798.7 11556711.5 10877365.8 11652571 10500664.9 11150855.9 10625913.6 11059946.2 541969.1 4358016.9 8782890.1 12489839.3 11011624.4 14137279.5 10888746.9 9933699.2 12293968.1 10853058.4 10712262.3 9390766.4 10053940 10558384.6 13097577.4 11166500.3 10446235.2 10350413.6 10233983.2 11470007.1 12558814.6 11660476.3 12372726.3 6146892.1 563357.4 6000399 11025444.4 1649921.9 1614923.2 12603815.8 14044240 10068613.3 10224013.7 11125037.1 10645516.4 9994177.5 11146226.9 9846844.3 9327937.9 10164113.3 9793245.8 9927659.2 9591214 7624302.8 11573365.5 11215953.4 10933606.1 8751874.5 9322755.9 0 10233378.3 10620977 10211669.9 11309986.8 12294143.2 10868605.7 10260017.3 8665903.1 10593230 10150960.6 13982776.2 16058079.5 11627100.6 3007246.5 9067203.9 8781338.8 10292191.6 11080244.1 11332753.3 11007774.8 12803285.4 11687404.2 1616442.3 0 7071845.1 5046934 4133740.8 0 14135684.9 11734943.2 8191824.7 13624763.1 13053999.4 10754791.8 11886950.1 10813804.3 10559266.6 10667864.5 10396663.3 14364347.5 10944200.5 11914126.8 12768903.3 12056241 9745990.5 11944877.5 13069025.3 9827533.1 10575239 0 3012047.8 10089387.2 10991151.9 10970325.2 11680227.3 13248122 9488899.8 10555180.2 11269680.6 11486446.3 10454433.1 10929864.9 12160068.5 11149711.4 8821992.9 12278871.1 9730232.6 13970484.1 10218112.9 11001110.9 14804690.9 11480703.9 6581343.3 0 6511439.1 8222335.7 5326427.1 3787369.1 11261041.6 9819540.4 8590268.4 11106716.9 8050191.2 13242965.9 10238676.8 8817049.2 14648404.5 9440629.6 8814747.6 14783739.7 10691857 9358080 9448930 10939301.5 12560973.1 11842112.2 10138084.6 9271380.8 0 0 8827965.7 9637959.9 6685800.1 9795510.4 14491881.8 11436795.1 12654663.3 10730836.3 12563587.4 10390026.9 5258391.5 9732982.3 10465868.3 11742416.7 8376384.1 10870611.7 12848183.5 13653607.7 11819987.9 2405725.3 0 6295695.1 9239250.7 362.29_25.6 - - - - - 362.29 25.6 4 362.3247_26.2 8593470.5 6195401.7 11522075.9 11495519.5 11670846.6 9162049 7890658.7 10014764.9 11532568.8 16212089.2 8148077.7 10158281.4 13390694.8 7707942.7 8933963.1 14129153 11896937.4 13243921.9 12267846.6 18617426.3 23914461.7 14294284.9 7742990.3 10617457.3 14143089.8 13594362.4 12347681.7 12361314.3 12927808.8 8181676.9 15520015.2 10054307.3 11072275.3 17670759.5 9125871.8 8267284.5 14599520.8 13355547.3 8885796.7 13321575.5 6087256.7 12271099.7 15161767.2 14138768.1 13821724.9 7655098.1 16165211.8 7306441 0 5365382 4687994.2 4881825.7 0 4950726.6 11491656.5 9433392.3 14278968.9 15559967.7 5705056.2 11872501.9 10328400.3 12092982.5 9389393.4 11200526.2 11187919.6 16862487.8 6941258.3 11591627.2 12271067.3 18560280.6 11539091.9 13829873.1 9821285.1 15285500.3 0 22316497.6 8086079.4 9672368.4 12919839.3 16573461.5 6919119.4 10691665.2 12176477.4 10499775.4 9285228.3 5798616.9 9876288.7 9336846.8 13590940 13526530.1 9341827.5 19877251.5 11658493.5 11622652.3 11742395.1 12790612.3 13289245 0 0 0 0 0 0 6824878.4 19575280.2 12784899.8 12820884.2 10732451.3 15756821.7 14776525.9 7048038.3 9463364.3 10024594 11955827 16378218 9173928 10770023.9 8513891.2 13766844 12740428.8 7658637 13141037.4 12725433.4 0 11810481.7 17650595 9475660.2 10190758.6 15565390.4 11081465.4 8734135.5 13563340.4 10071060.7 10225800.7 13979024.7 14463915.5 12998460.3 0 12649431.3 12475056.5 8243421.9 14593437.1 7277362.3 7837464.4 12324217.5 13666792 0 0 5536243.2 3981037.5 0 0 10599848.6 8606625.6 8483801.1 8633165 15621640.6 10890717.8 11697277.3 14943836.1 10244129.2 7988036.3 10387700.3 20203071.9 9121129.9 14206614.2 16017943.9 16920025.3 8585988.7 13601313.4 13402528.6 10287847 7375133 0 0 9050084.1 16667822.1 9113504.8 17840229 8823399.9 8667873 8463249.2 12340013.7 16997424.5 14754072.3 13269167.6 11372581.7 11101332.3 8509063.4 14371064.7 7524847 11210506 10330784.9 14897849.2 18694711 10465369.7 0 0 4787974.1 4563755.9 0 0 16047183.6 8612925.4 5893747.9 12354790.8 11098699.6 9068259.8 7360599.5 14846594.5 11292008.1 12117848.1 8539533.1 8299990 13273366.2 13485305.9 14031808 13450411.7 16449451.3 10025128.8 17482176.7 8782694.9 0 0 9309535.5 9983514 7729980.8 8860763.5 18049982.2 10405795.3 18621254.3 12980178.2 10847474 12118242.3 0 11817064.1 8017050.5 10495363.5 10866665.2 13895118.3 9487934.1 13093342.9 10839543 0 0 2515454.4 11795749.3 362.3247_26.2 C06543 Solanidine M+H-2H2O Unique InChIKey=JVKYZPBMZPJNAJ-OQFNDJACSA-N 362.3247 26.2 4 362.6843_50.8 2795899 0 0 0 1765330.8 6358038.1 0 4531126.2 1346207.3 1396303.9 0 2089230.6 1857938.2 952631 1557507.7 1099826.8 1889599.7 2613220.6 739078.1 1675200.7 0 2566966 2584534.7 1426683.6 1572890.6 0 0 0 2367475.9 1213843.5 2964036.8 2075655.8 2498786.7 1917187.9 0 1851809.9 2902408.2 1439389.1 1545815 1920213.7 3317657.8 1273653.9 2004100.3 2460275.6 2159319.5 1033433.8 1531941.7 1823853.6 0 0 0 0 0 0 1187530.6 1616292 2125429.1 0 1378562.5 1078738 1752541.4 3038760.3 1798836.2 1808504 1653594.6 0 1749584 716648.1 1884765.9 2040954.6 2583451 2510667.1 880021.1 1476986 0 0 6657887.3 1407915.8 1117437.1 3527363.2 0 2319504.1 2244533.9 0 2055340.9 0 0 2384647.4 0 1911727.4 3042485.9 0 0 1487435.4 0 2653503.2 0 0 0 0 0 0 0 1976889.6 0 1626775 1495284.4 3876702.5 1659536 2698996.3 1599135.2 1854178.1 2250201 988913 2383350.4 1671796.5 1766368.1 2084810.7 3609603 0 2311925.8 1904709.7 0 0 0 0 0 5434878.8 1427432.5 0 0 966524.8 0 0 0 1891768.9 4806423.8 0 1768419.2 1257720.1 875624.5 1559348.9 1385674.3 0 0 3274962.4 0 0 0 0 0 0 3338461.3 2365284.8 0 0 3096072.1 2511081.8 0 676138.1 0 0 0 1731811.4 1591899.8 0 4132722.9 0 3074930.8 2321170.8 0 1059622.2 3595743.3 0 0 0 0 0 997307.7 0 1011010.9 4391120.1 0 0 1463686.7 0 2189373.1 0 1594494.3 0 0 3666379.5 0 0 0 0 0 0 0 0 0 0 0 2623189.3 0 2626972.4 1703797.8 0 3539872.3 2050423.7 0 2045644.7 0 1105537.1 0 2326644.3 0 1759457.6 0 0 0 1246437.3 0 0 2355522.6 0 0 0 0 3460351 893390.2 1774995.9 0 3683064 0 0 0 0 0 1449415.8 0 1104101 4039654.9 0 0 0 1722058.3 362.6843_50.8 C09441 Fetidine M+ACN+2H Unique NA 362.6843 50.8 4 362.7005_58.4 0 13991955.5 12479728.2 12227760.4 2270105.9 2850498.7 1617402.4 1417267.5 1942111.3 3665191.8 0 1161499.3 0 8857219.3 2370095.3 1992738.9 3578066.4 1741461 2490205.2 1414755.1 1644415.3 4493753.9 1897342.5 2834879.1 4344368.9 12233467.6 12452823.3 4394145 2820577.3 2327392.1 1496830.1 5107144.6 1870870.2 1626220 6905033.3 1132818.6 1334436 2031901.8 1417181.3 0 2001483.9 2756779.5 2482498.4 2376286.7 4015648 4246476.6 1425403.6 2189541.3 11336867.3 11593508.2 9606907.5 8295629.3 8587897.6 8558660.3 2430361.5 2467946.2 143517.8 561412.9 10578306.4 3438041 5787142.8 0 1530881.1 2985085.6 8603830.2 4864971.9 0 2765081 3921075.4 4002453.8 0 4122394.6 2092983.3 3573535.6 8040774.1 8496793.3 0 3141831.3 3184376 0 0 17517803.2 5090539.3 183958.9 0 320284.8 175398.5 0 189637.2 1511612.5 0 154037.6 4732674.5 8748525.6 567386.9 0 830851.5 9193033.3 9132834.2 7382188.5 9165285.4 11468341.1 11404108.6 0 700797.5 754226.3 3589990.7 1308167.1 1814949.5 0 10787660.7 5492098.1 7391521.2 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937282864.7 1078846174 1022241551 1083544516 957798173.5 805645045 957833719.4 950768906.4 1033432579 982871913.6 988086113.7 1069100287 854165488.8 1006523422 829820464.8 1041237199 976567061.4 1032208520 1024644830 1003937684 1007797860 1044081252 1024651597 1062949955 941128918.5 971180069.7 941512856.2 1129802377 1098209988 1050684204 962095533.7 971148106.9 1016199599 982062329.6 974287811.5 1119666218 1094725811 1045989235 897043260.1 1042255432 1045774635 895513684.5 977929398.6 980371728.9 949551866.4 996057720.8 1012517676 984029410.9 1077658571 870996090.9 987446648.3 1024465012 1101038209 950734826.9 981195923 982211573.2 1069926977 1040878297 1026518638 997055986.8 1078637764 990001363.4 1056120681 1024439987 1075487821 1145113474 961409695 954442012 919531178.8 1009597390 978936789.2 1001064623 913463495.1 908492121.3 935122429.2 941090667.3 848951482.3 949774581.7 975657280.2 1036205522 939441962.4 909098088.1 930952145.7 937507378.1 958168772.4 937226379.8 999905457.1 991012116.8 1005575969 1038868671 1058599937 922725397.2 1005246576 1017841808 1033575867 1081450166 987677710.5 993861338.7 1011125442 1045852291 1014829164 1010789482 986449681 938231805.9 1056003977 968024784.1 980049951.1 1031436982 987876718.2 797474855.3 991636497.7 1001906553 992496026.5 991143525.9 1015797181 1027502883 1053986963 1002310797 1008750432 1024849116 585185734.4 1001553231 998391019.7 1004752112 1045057578 984377948.4 971099287.5 1037010466 1047136161 1027034805 1001567144 1047389829 883577245.7 947917905.7 822354876.6 914569836.2 1033889639 867300584.8 939175018 931266466.2 977482634.8 943894227 974730357.3 957881630.8 987770748.6 968794301.5 1026420095 983244393.9 1117640734 1013913408 1030827860 1046244623 957486759.2 1016331741 1047909342 1027604198 1015493533 904106046.3 1013232983 1022611998 1073112259 1090495336 1043542068 1051818614 1065011703 1015682085 996482336 1014957584 1040191432 1071004018 1050285709 1070782276 1004241865 1044794428 1029067625 1047729256 1017128329 1029766407 1034845157 1011292394 687751948 949793915.8 976807244.2 983421565.4 941848690.7 1053897052 930295306 1067353015 1085549490 969047053.3 1068677042 1072019038 1060789873 1040355652 1002641886 992919814.7 1045461955 1046023742 1005916941 1059202588 1037867544 1003569546 1044827858 1034783795 997242981.1 983063249 977337204 1019370411 1021916891 994523649.6 1018331939 991800144 1043176328 1032735208 980689411.7 1014001302 996799911.5 582575230.6 1006931726 1004944240 1021564955 1041983686 968928713.5 996351800.9 922106557.3 998592211.2 942414786.4 927518187.5 905835579.2 979637465.8 362.9263_65.8 C06636;C14520;C14714 TDE;DDD;11-Dichloro-22-bis(4-chlorophenyl)ethane;Dichlorodiphenyldichloroethane;Chlorpyrifos-methyl;Chloropyriphos-methyl;2-(m-Chlorophenyl)-2-(p-chlorophenyl)-11-dichloroethane;mp-DDD M+2Na-H;M+ACN+H;M+2Na-H Multiple NA;NA;NA 362.9263 65.8 4;4;4 363.0163_64.9 6460890.1 1625102.6 2850251.4 1512470 4422201.3 0 0 0 0 1641945.6 0 1267927.3 0 1391222.8 0 0 621297.2 0 0 0 0 0 0 0 0 1567502 1790260.1 2378218.5 72188.3 0 0 0 0 1292075.4 0 544272.4 0 0 0 0 3493180.4 0 0 4311800.1 1421733 2143651.2 3559272.3 4079984.7 1757946.8 1232593 4246736.3 4021810 5605582.3 960870.1 1934478 770676.3 1338844.4 267090.9 0 1108929 0 0 806190.3 1085760.9 1890482.9 0 2714274.1 1603032.3 1064443.6 3531669.7 0 2014294.2 0 0 3148566.3 1808782.3 3354226.1 1599279.8 0 2328822.5 3208424.3 0 0 2282428.6 0 1686127 0 3053879.3 0 0 0 2708883.6 0 0 3922591.6 0 0 1651027.3 1853568.8 2522296.6 3619422 1635281.9 1925607.8 6343502.2 1970693.8 1574262.3 0 0 1135965.1 0 0 0 0 1931247.3 1903315.7 1802252 0 0 0 0 0 0 1469299.7 1442165 1775533.4 1494608.4 0 0 0 0 0 1418195 0 0 0 0 0 5582014.1 0 3263338.9 1527155.9 1408273.5 1614716.3 1891072.1 0 2236226.8 1778678.9 1519072.6 10100596.9 2850810.2 3416119.7 2965241.7 1638447.2 1750582.3 1897219.4 0 751323.6 1677353.9 2351837.5 1511686.8 1364078 1295616 1946761 0 2181285 557370.6 1484392.7 2750661.1 0 1550275 2228025 1495537.7 2042647 2505453.9 2201784.9 1956441.9 913634.7 0 1746270.2 2512518.1 3185303.9 3093600.8 911887 0 1490944 0 0 1654732.7 0 432963.3 0 0 3193522.6 0 0 0 12532873.7 2173280.2 2075670.4 1962908.9 1994666.8 1868478.1 1153827.3 0 1812722.6 0 0 0 1794205 0 1833109.4 1082842.4 0 0 3131752 0 0 0 1843737.7 0 1863596.2 0 2497882.9 2651246.7 1967297.4 1398674.9 1611778.6 1693946.8 1704232.2 2172838.2 0 2278086.6 2034325.8 0 0 1871517.5 0 2023611.2 1714963.7 0 0 0 1988340.1 1695018.4 1286336.5 6170324.8 9899233.1 363.0163_64.9 C03077;C05571;C11021;C11473 4-Chlorophenylacetate;4-Chlorophenylacetic acid;Thiourocanic acid;Diclofop methyl;Thiocyclam;Evisect 2M+Na;2M+Na;M+Na;2M+H Multiple NA;NA;NA;NA 363.0163 64.9 4;4;4;4 363.0268_69.1 5656051.8 4536690.5 4966042.3 4732570.1 2968403.2 7258197.1 9872049.2 8014743.9 7254602.9 6677434.7 9602800.5 5584135.4 7075108.9 6000041.8 12017821.6 6995242.4 7119849.3 5979147.1 9044940.3 10112445.9 8536051.1 9683402.3 6993088.6 5218688.4 8111215.8 4729756 4184135.7 6715101.3 2798983.7 6144852.5 9066642.8 8317841.5 6721187.6 5026117.4 7660538.6 7214357.4 6892581.1 8385704.1 11835276 5687710 3129901 7085390.9 13327641.5 9767084.2 7707776.2 11618605.9 6982207.8 9769305.1 4727818 4248853.9 4569374.2 4015263 4733839.3 5068661.1 3835434.2 7879420.5 10013060.1 3716763.2 6296108.8 9700523.9 10891352.4 8334081.7 8234102.2 4614121.2 9786508.8 8647079.5 6928136.2 6837101.5 10903647.2 7964622.5 7327514.8 7427482.4 11776227.1 12737680.9 5004113.6 4997248.7 4802011.4 8403379.5 4627144.6 9931447.7 5541125.1 9874267.8 8200208.3 6214620 7838265.4 7022776.3 8795870.9 4586583.9 9075928.7 4947380.4 9403452.2 5071059.7 7942304 10255019.8 9044824.8 7284920.3 6866623.6 3932824.6 2255871.1 5610608.4 5633673.1 4067189.6 3729578.7 5606061.2 9340416.7 2438699.2 2031324 7284046.9 6525855 13018358.2 9106865.3 8084121.7 10632794.9 7301035 8297538.5 6817324.5 6127114.6 5311054.3 7298545.3 9404104.5 5408046.9 7316671.2 9758476.1 3995387.6 4764020.8 3692080.2 10936273.9 8478885.6 6386164.4 9649283.4 7214307.2 6088255.6 10668533.9 8739746.6 8539213.1 4563569.6 8021758.7 0 10221977.5 4759825.9 6694770.3 7630548.4 8526810 7523063.3 6645528.5 10449110.6 6712128.4 6528689.4 8199449.7 4992304.7 6705822.1 2328120.7 4954187.6 4207948.8 1168736.2 2772289.3 9862225.9 4712048 4765269.5 6802913.8 8145409.7 7208562.9 6197965.1 9450038.4 7598783 8020467.1 9851657.1 10787581.2 11014787.9 11914184.1 8675855 8201055.5 6589206.5 5201952.2 3320201.5 4200283.4 5165995.8 8052966.5 6871316.9 8778662.8 12261470.4 6095407.8 9904952.5 9615073 5407723.3 9228526.6 7085107.9 7019401 7548062.2 8983712.6 7007445.7 9043136.8 7439903.8 9937403.7 7071895.9 7580729.5 5638666 4965037.6 5604776.9 5416327 4629344 4280426.3 5733590.1 3515818.1 5788295.3 3653306.4 6276699.1 13844220.6 9467383.3 5106158.8 8086075.3 7398158.9 8446875 10092133.3 7723712.9 9819877.7 11463635.3 9579351.7 10608831 8365884.2 7298263.2 9914274.3 4978093 4877458 6392677.2 8017999.2 4715323.9 6540154.7 10088692.3 6768989.5 8314893.7 6007567.9 7791639.2 10828326.6 0 6055769.9 7195065.3 6934645 5575287.4 12188328.6 7240700.9 8699867 6229783.1 4366732.2 4046958.3 3372879.8 4892584.2 363.0268_69.1 C14128 CGH 2466 M+ACN+H Unique NA 363.0268 69.1 4 363.0336_69.2 0 3664428.5 3867597 5397819 3723385 11535244.9 4881415.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 799833.9 1511281.2 6956993.9 10935943 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 710031.5 875801.9 2438360.9 3685971 4353203.6 4782278.1 3433187.4 7099582.4 8742072.5 11108925.4 8056142.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2801083.2 2769404.1 11493114.6 7571540.4 8624935.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 895495.5 828520.9 1637133.3 2309973.5 2105088.9 226038.2 4639636.7 0 8832767.1 9992911.9 8059733.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289894.2 4001730.6 6140988 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2562064.6 160265.6 3905484.1 2329746.6 695177.2 33517.3 4902977.7 0 9071229.5 7399414.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2457042.5 452496.4 6160824.9 9419896.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3680844.2 0 4905423.2 3922340.7 0 7852000.2 0 9695701.3 7986982 8693181 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8398152.9 7753764.1 6976112.8 6579545.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1336436 4343853.6 363.0336_69.2 C01424;C03312;C07488;C12393 Gallate;Gallic acid;345-Trihydroxybenzoic acid;345-Trihydroxybenzoate;Pyrogallol-5-carboxylic acid;Urate D-ribonucleotide;DMPP;Dimethylphenylpiperazinium iodide;11-Dimethyl-4-phenylpiperazinium Iodide;Prekinamycin 2M+Na;M+H-H2O;M+2Na-H;M+2Na-H Multiple InChIKey=LNTHITQWFMADLM-UHFFFAOYSA-N;NA;NA;NA 363.0336 69.2 4;4;4;4 363.0356_189.4 1578397.9 29667459.3 15231850.2 14362047.4 1881562.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8392276.7 10990429.7 1992941.5 1587453.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3953843.6 4203835.6 14333990.8 24856385.5 10942191.6 9500596.4 2766982.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20285584.7 10310897.8 798629.4 708777 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14394837.1 8961556.8 12325617.2 11548636.7 4797911.7 7872472.7 1579283.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12220274.7 1000250.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27942987.3 15110550.9 10480045.8 8140982.5 4670879.5 3248362 447589.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20061609.5 3310782.2 612258.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24648668.7 11769551.1 11902715.1 10573001.4 6924639.9 5426522.4 1924460.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29243792.5 8730319.9 2138156.8 855028.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16299235.2 10432142.8 7263894.1 1656472.1 363.0356_189.4 C01424;C03312;C12393;C18485;C18701 Gallate;Gallic acid;345-Trihydroxybenzoic acid;345-Trihydroxybenzoate;Pyrogallol-5-carboxylic acid;Urate D-ribonucleotide;Prekinamycin;Pyriftalid;Azaconazole 2M+Na;M+H-H2O;M+2Na-H;M+2Na-H;M+ACN+Na Multiple InChIKey=LNTHITQWFMADLM-UHFFFAOYSA-N;NA;NA;NA;NA 363.0356 189.4 4;4;4;4;4 363.0535_64.4 294604.7 431767.5 1976094.1 3256361.8 4892297.9 0 0 0 0 2439688.7 0 10906629 0 187043.1 0 0 0 0 0 0 0 0 0 0 0 2473000 2380853.9 7625538 8530185.8 0 0 0 0 0 0 0 0 0 0 0 5963936.2 0 0 0 0 7318200 0 0 2787515.4 1355770.4 2340373.7 12245681.8 4984795.4 2118204.8 3391068.3 3021878.7 6723190.1 0 0 0 0 0 0 0 178442.2 0 0 1821201.8 0 0 0 0 0 0 672461.3 3432151.5 50887.6 5541153.3 0 1048515.9 0 0 0 4333238.3 0 0 0 0 0 0 0 0 0 0 0 0 0 5192026.1 1852932.6 1074447.4 1887992.4 3312323.5 3021562 1569406 1498645.2 0 0 0 1288065 0 0 0 0 1467924.5 0 0 0 0 0 0 0 0 0 2166229.6 1747504 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2529853.8 0 0 0 0 0 0 1455411.1 10198721.7 2846277.6 3062344.2 5556380.9 1565960.5 1483251.9 0 0 0 4743884 1518809.8 2211173 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1261973.3 1496770.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4656889.9 2291537.1 2795687.1 4248650.1 1473637 2309152.2 10961376 4159141 0 10189982.4 0 0 0 0 0 0 0 0 2607307.4 0 0 0 0 1264616.1 1274655.1 0 1946481.9 2146250.6 1232637.5 1238428.2 0 0 0 0 0 0 1229435.1 0 690424.5 10416776.2 0 0 0 0 0 0 0 5976724.2 2523521.3 0 6588647.2 363.0535_64.4 C13833 NS 1619 M+H Unique NA 363.0535 64.4 3 363.1716_21.4 2616764.4 2526154.2 214771718.9 199002532.3 2937235.7 0 2600590.6 2320760.3 2806016.4 0 11306681 8787121.1 0 0 2346853.6 2482789.5 2421979.2 2491444 0 0 2307936.3 2355135 2556608.9 2207495.2 2126641.6 209890685.1 205353019.7 3138200.1 0 2318361.2 0 2239609.3 2323688.7 2400003.7 6798892.5 2255916.1 2243207.6 2371107.9 2509587.5 0 2380116.6 0 2500283.9 2633797.5 0 0 2311776.6 2655501 199020496.5 200342472.4 2851076.9 0 196959942 196583726 810487.9 0 133317.2 476211.1 174929.6 0 0 0 0 209362.6 0 615389.8 40116.3 0 358229.2 48175.7 69304.9 380480.2 180399.6 0 216186884.1 193030291.7 819703.6 0 4701016.5 0 0 334573.6 324722 0 195635.7 178193.2 0 0 0 148223.4 0 0 61040.5 147155.4 777860.5 297371.6 0 196074498.9 189823962.9 366619.1 2388458.2 217718454.8 221756361 2907660.1 0 0 2221192.4 0 7657878.5 5462446.7 2251460.7 2313041.4 8630875.4 2539986.9 2246220.7 0 0 0 0 2211417.9 2507283.2 2150877.7 2320782.8 229529527.5 2835763.9 2293060.1 2202708.8 2619498.9 2258750.7 0 2346499.3 0 0 2606712.7 2203790.2 0 2726131.9 2280251.9 2679522.2 2289575.8 2361686.9 0 2219596.7 12252580 0 2695403 184945473.9 186470012.3 3960069 902723.5 164069775.1 211346864.2 1504079.3 1226583.9 780154.6 0 1019157.6 0 925779.2 918913.6 846739 954923.1 0 0 4395654.8 0 847961.5 1240800.3 1129574.9 1357893.3 0 909458.9 880774.3 205036257.8 223102757.9 1678788.9 1074745.9 938115.2 788424.9 908372.5 0 0 1110116.9 705527.7 939315.7 0 1143820.5 0 771844.2 0 1209676.2 0 1208190.1 4871800.4 0 2433634.6 205281922.7 149162721.7 948182.3 0 195146443.5 186327956.3 0 0 0 0 0 0 0 116964959.1 0 0 0 0 20638618.1 0 0 0 0 0 0 0 187798283.1 181054843 0 0 0 5014654.7 0 0 0 0 0 0 0 0 0 0 123512541.5 0 0 0 0 182382998.6 179960257.8 0 0 363.1716_21.4 C11709 DU 122290 M+H Unique NA 363.1716 21.4 3 363.2167_28.9 21781049.7 13801952.9 27668520.5 15874733.9 14638077.2 43558717.9 36592136.7 41168057.3 78975042.2 78425626.3 30090319 19919341.2 20698721.1 26527858.9 78212627.7 30052572.2 21930596.8 36981161.7 61024170.1 14063490.5 40627958.3 51965306.9 34423103.8 56137034.9 23361697.1 20963822.3 19793034.5 37009734.6 52008870.8 38011511.3 34824967 31495930.3 26607475.8 23797263.4 27531377.7 26926536.3 23077240.8 29925035.6 48743542.6 73759036.2 46810519.4 29868223.3 74418541.7 20241229.4 92246500.2 43786231.1 43528897.5 48062672.3 21698052.7 19922404.8 16473733 15072300.2 12427565.5 11482049.8 42503080.8 44902948.3 49775326.2 64403641.4 35424806 55536960.5 13628066 44118524.2 33654509.6 43899512.7 21725178.3 53679112 28456299.1 31546732.1 46568057.8 22833556.2 43730975.4 38574699.6 26517659.1 48356509.6 0 11660336.4 33826045.1 35800845 32822596.3 18406843.6 50104015.5 45144168.1 48104360.4 63396043.6 23934295 27277708.5 16378033.9 56085989.1 54514378.5 17131288.2 40382912.2 58854980.3 22622678.2 68453194.8 92750077.3 33179380.4 27065529.2 16478205.7 12325602.1 11675223.1 12894368.2 18054846.2 13147440.4 31733082.8 64355200.2 83493293.1 49138862.3 38350969.9 38162351.3 35008114.1 53350290.6 41673652 46694155.5 42506778.5 46937171.4 37495305.5 54443258.6 30326194.1 86836407 38434139.5 33977627.1 21677059.4 51293043.3 12932212.8 82332642.5 15764884.7 37158478.1 35159980.6 31924665.1 42151241.5 17241789.3 41967085.9 45862158.5 80362843.7 21514757.5 28984244.4 50043559.9 5185286.9 46205158 24945462.9 32473890.9 38897676.3 31391672.7 51413770.2 48864438.6 19295179.3 13090879.6 11728370.7 12384316.1 18212523.1 14669475.2 15873301.3 33066490.1 48791672.3 12950404.7 10078096.8 29788133.1 32840688.6 30440571.6 60999102 38623813.9 48898786.7 40384748.7 26429924 53178744.8 47172395.7 15013053.2 86318721.3 68290738.3 47070286.5 13720563.9 36811362.5 36418134.3 0 19608569.4 40606085.8 17258615.3 45414644.8 37977584.4 17893530.6 32550918.2 44094949.7 70619223.3 64271880.7 40786215.5 22051949.5 71259288.3 53962398.5 30240869.2 17384239.2 47472749.2 15980674.6 53218433.5 25978406.2 73034206 16497353.1 20237473.1 18500372.5 19221086.3 24421507.1 24232298.2 22987664.6 45905650.8 54508549.9 29499731.4 42206196.9 66917906.1 17350698.9 46735817.3 20798861.8 49435120.2 41806110.1 32438235.6 19516146.2 30356680.6 34343887.6 48609804.7 53250706.3 26320795.1 34518225.6 40915730.5 43654479.4 21456263.4 20459753.5 44638891 40861051.2 45416061.3 25458361.7 119552158.1 36961153.5 31632413.9 33771430.7 40532096.5 104731469.3 0 30640151.1 27377720.6 72193428.4 21594786.9 19440651.2 24471068.8 23015548.4 44494917.3 21274884.5 21262603.6 22746385.5 31300939.1 363.2167_28.9 C00735;C00735;C00735;C00735;C00735;C00735;C00735;C00735 16alpha-Hydroxycorticosterone;11beta16alpha21-Trihydroxypregn-4-ene-320-dione;45alpha-Dihydrocortisone;18-Hydroxycorticosterone;Humulone;17alpha21-Dihydroxy-5beta-pregnane-31120-trione;5beta-Pregnane-17alpha21-diol-31120-trione;45beta-Dihydrocortisone;Poststerone;Cortisol;Hydrocortisone;11beta17alpha21-Trihydroxy-4-pregnene-320-dione;Kendalls compound F;Reichsteins substance M;11beta21-Dihydroxy-320-oxo-5beta-pregnan-18-al M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=JYGXADMDTFJGBT-CZFMHFDVSA-N;InChIKey=JYGXADMDTFJGBT-CZFMHFDVSA-N;InChIKey=JYGXADMDTFJGBT-CZFMHFDVSA-N;InChIKey=JYGXADMDTFJGBT-CZFMHFDVSA-N;InChIKey=JYGXADMDTFJGBT-CZFMHFDVSA-N;InChIKey=JYGXADMDTFJGBT-CZFMHFDVSA-N;InChIKey=JYGXADMDTFJGBT-CZFMHFDVSA-N;InChIKey=JYGXADMDTFJGBT-CZFMHFDVSA-N 363.2167 28.9 1;1;1;1;1;1;1;1 363.2378_31.2 0 2731687.3 0 4087966.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4008045.5 3458462.3 0 0 0 0 0 0 0 0 0 0 0 0 0 12776101.3 0 0 0 0 5447083.5 0 0 0 3322562.7 2733015.7 9535906.6 5471965.9 6184262.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5194683.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3710937.6 1953028.6 1905223.8 0 5571941.8 0 0 0 0 0 0 0 0 0 0 0 841696.1 0 0 0 0 0 0 3657635.4 0 4160964.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9028424 7049249.7 4812852.4 3091320.3 9538912.9 1044805.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2324244.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4334585.3 5230602.3 2315381.1 0 0 4060494.3 1096372.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6135356 5337438.5 0 0 4370674.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3408299.9 3677950.4 2052661.4 0 363.2378_31.2 C14998;C15197 17beta-(1H-Imidazol-4-yl)androst-5-en-3beta-ol;17beta-Pyrazol-3-ylandrost-5-en-3beta-ol M+Na;M+Na Multiple NA;NA 363.2378 31.2 4;4 363.2523_25.6 0 1017514.9 0 0 0 0 0 0 66459395.3 61261304.8 15747936.2 9479892.2 16440360.2 21541486.2 0 23777864.2 16847372.6 29294235.1 0 9753500.7 35144679.4 42307928.4 28117280.6 46520716.6 17933457.3 0 0 13630252.1 42741758.4 8394771.9 0 25653616 12950490.5 19704744.1 22335563.9 14317372.4 8184945.6 26025750.5 40188987.7 6921541.7 3749025.2 0 0 0 0 1691002 0 0 0 0 1758284 7786541.9 0 0 0 0 0 0 0 0 0 0 0 40399878.4 0 0 25244707.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24205983.3 0 0 0 0 32315637.3 0 0 0 0 0 24286863.6 0 0 616408.6 5753077.3 0 0 0 0 0 0 0 1084689.9 29902263.7 46327841.6 1005192.5 40774501.6 0 1881865.8 33980183.4 0 27086536.6 0 0 0 2785600.1 0 0 0 11891533.4 0 31380514.5 28860738 0 0 0 19582836.7 66853478.8 0 0 40552334.6 4054884.7 40298974.4 0 29561743.8 0 19811743.5 0 0 0 0 8259967 4890653 5400112.3 13261211.2 8348703.1 1330367.2 0 9360946.4 6822872.7 0 33541018.1 15485855.1 0 0 0 0 0 25724535.2 0 0 0 66922741.8 0 18418363.3 0 19535414.2 0 0 16782082.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6373298.6 13061389.5 0 19145051.6 0 0 6277161.5 0 0 6908198.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8396887.5 0 0 0 0 0 0 0 0 0 11560948.1 0 0 0 8168946.2 0 0 0 0 0 15876280.2 14044277.4 0 363.2523_25.6 C14575;C20151 Di-n-heptyl phthalate;10beta14beta-Dihydroxytaxa-4(20)11-dien-5alpha-yl acetate;5alpha-Acetoxy-10beta14beta-dihydroxytaxadiene M+H;M+H Multiple NA;NA 363.2523 25.6 3;3 363.3256_25.6 0 0 0 0 3433236.3 2339686.6 669652.8 0 9922814.2 2942238.9 0 0 0 0 0 2501288.1 0 640808.9 0 3844537.6 8020843 0 1235566.5 0 0 0 0 0 1277722 0 0 3936814.8 0 1930735.3 0 0 0 400450.3 1326778 0 0 2013341.7 6280413.5 1548295.4 13399957.9 0 3222032.3 1451423.2 0 0 0 0 0 0 16388530 2202542.4 0 3895421.9 0 0 0 0 0 0 1779105.6 2744859.7 0 0 2799471.1 0 0 0 5243046.6 0 0 0 0 2164990.5 1718861.6 1501330.4 0 0 0 1818017.5 2420504.4 1942399 2764852.4 0 0 0 0 1626101.5 1606720.3 0 0 1492656.8 2291336.3 0 0 0 0 0 0 1494325.5 0 0 0 0 3961921.5 1463829.9 0 3492852.4 0 4239773.5 0 0 0 0 0 2114471.5 0 0 3460397.9 0 239539.4 0 15121754.7 1208695.9 0 949181.3 4349891.7 0 0 1648801.7 0 6089116.3 7274554.5 0 2124064.6 0 2014847.4 1181057.4 0 0 1131491.5 6058668 0 0 0 0 0 0 0 0 0 0 3916752.3 0 541992.2 0 0 0 0 1866656.4 0 0 1775629.7 1614878.4 0 2141560.4 0 0 0 0 0 0 0 1008452.7 0 13585517 2384885.1 0 2857690.2 0 3633192.7 0 9684708.5 0 0 7008685.7 1415405.1 0 0 4946676.2 0 0 0 0 0 0 0 0 873498.1 2503857.7 0 0 0 11458340.9 11914983.6 0 937320 2022002.1 899057.3 0 0 2720246.6 1677903.4 0 4680938.1 4344797.9 7559669 0 0 0 1278056.8 4689493.2 0 0 0 0 0 4049086.4 0 848566 0 0 0 547616.5 0 0 0 970894.5 0 0 0 0 5534927.5 363.3256_25.6 C01875;C08281 2-Undecanone;Undecan-2-one;Methyl nonyl ketone;2-Hendecanone;Docosanoic acid;Docosanoate;Behenic acid 2M+Na;M+Na Multiple InChIKey=KYWIYKKSMDLRDC-UHFFFAOYSA-N;InChIKey=UKMSUNONTOPOIO-UHFFFAOYSA-N 363.3256 25.6 4;4 363.9298_65.8 61731635.3 52219768.7 57483040.1 56659880.8 51167285.7 49593599.5 54983350 58847346.7 57933347.5 56110671 57362000.7 60951695.5 55234016.2 56729388.7 59226925.7 50951141.7 50218491.7 52471752.5 63481948.9 57082214.3 61817434.5 56432256.1 46555171.7 54416778.9 53992983.2 57144124.4 56657551.9 56017024.1 62328975.8 49048790.6 58146184.1 47515803.6 59898488.9 55174892.5 58346731.3 59158156.9 55676501.1 57643618.2 56314625.9 57969368.7 60673444.4 53258024 54908724.7 53366405.1 65421125.8 62048748 58532803.2 55062114.6 55502004 59943640.8 56916710.3 57670787.2 63741009.5 62620585.6 62217422.3 51122444.9 58744430.8 60810802.2 53291843.8 55640799.3 56471128.6 54216587 59169953.3 57541322.9 55482089.6 62092735.9 46966673 57216543.1 59708779.7 59457967.2 51667844.5 57257981.1 54936375.5 58136099.5 61877702.7 56875540.2 55304762 57646285.3 56380005.4 60313637.1 60000064.7 61598795.4 65095610.2 55239954.6 54960399.9 52386072 58499199.9 54909706.8 57625847.4 51596795 53832039.8 53367933.3 54786346.6 48090964.3 53526133.7 56253607.5 59071807.9 52963702.7 53681694.5 52345981.6 53872606.1 54823165.8 54354736 57409008.2 57538034.6 57432110.1 59777984.5 60419930 53798402.7 57921293.8 57671243.1 58859266.5 61052695.2 56304906.5 57690922.5 56451788 58150644.4 57726166.7 56706294.8 56245551.2 53328534.2 59972954.5 55305587.9 54995260.7 59360952 55658761 46249588.2 57445001.5 56398668.6 56008967.1 55733164.3 58303684.2 59147502.7 59456592.4 58951579.7 58055897.7 58884223.7 32777911.9 56471923.4 56354109.9 57447025.6 59811557.9 55544494.1 56051063.8 58472202 59558082.6 58773131.1 57920451.4 60679184 50523554.6 55049326.6 46739706.2 52564138.3 58860899.8 50632249.8 54181413.7 53341781.6 55939721.6 54884843.7 55061728.2 55783941.1 55936224 56033207.2 59087706.8 56059845.2 63823989.4 57525350 59061155.8 59968483.3 54263025.3 59220819.2 60761948.9 58891786 58811469.2 51378973.4 57957725.8 56534835.5 60812518 64129211.1 60137719.7 59642904 59634692.1 57374590.2 57083269.9 58015546 58758766.4 61825080.8 59322798.1 59575520.4 56811010.2 59379403.9 58164135.9 60484043.7 56467593.8 59770394.7 59346784.7 56224122.5 39286461.1 53386031.4 55379929.8 56083561.7 52222887.4 60024310.3 52878981.6 60236820.2 61586610.2 55631608.8 60143326.9 62042359.8 60477785.5 60210195.5 57945373.9 57239529.9 59014561 59929651.3 57413926.4 60078124.4 58924256.1 57427682.5 59469254.5 58741038.3 57729600.4 55324000.7 55150221.8 57798972.9 58814010.1 57440105.1 58069262.5 57224065.2 59328926.5 58150768.1 55581258.5 58169084 57469296.7 33418129 56919643.2 57697194.3 58146622.6 61020008.2 55209967.5 57812969.1 52162999.3 57778131.8 53643118 52571410.2 53231413.7 55804844.6 363.9298_65.8 C19032 Tetrasul M+ACN+H Unique NA 363.9298 65.8 4 363.9969_65.4 30435126 35425796.5 26239207.6 32475298.6 22373551.6 25169745.7 25486322.5 30287311.1 43118243.5 28735127.3 22172989.4 36145552.6 19408805.1 16486992.4 14940800.7 16467479.3 18605888 30172908 32982755.5 33642079.2 29785727.7 25427851.5 22771647.8 22757013.6 44307668.1 31576756.4 27067272.5 30754190.7 33476148.7 27344732.7 24032110.9 27046547.3 19906367.3 23207442 16373489.8 18890101.1 29234541.2 42186838.2 30094613.5 24106555.2 25184415.5 34208714.9 14444713.5 27700779.1 30309993.7 28961863 24365752.5 26137168.2 26638833.7 25975243.6 34845390.1 37197893.5 30618936.8 35847042.3 16283430.2 17608277.5 25694371.8 29058291 12169812 32161312.2 43649302.4 41767591.7 22683121.9 16955991.3 42398486.1 27445510.9 27765316 24928454.9 15696365.1 30468596.6 36733435.8 26190398.8 33817096.4 24692425.3 29482916.1 28738546 21591392.9 35818323.2 30360000.1 30020829 36993091.6 26201646 33285907.2 17437424.1 25956615.2 27473348.2 27957441.6 26612612.1 30924170.8 23233632.7 18184798.2 30042395.8 20655963.3 21286561.9 19725127.3 28006081.2 25325649.5 25186116.9 25303769.5 31660322.6 33810159.8 28388004.1 25991715.3 16997716.2 31375766.1 28173769.4 27168330.2 29578102.9 22837716.3 32955309.2 30449272 23559335.1 32847591 38504520.6 41645447.6 25013802.1 18826739.7 17177469.8 24766661.7 19566197.8 30935574.9 22023543.5 27708939.1 27038650.6 21106912.4 24332039.9 27833246.6 26846860.2 34007847 25813633.7 24651973.9 24112272.8 45275978.1 24733665.1 27036555.9 22525961.2 20811524 8441608.7 20532479.5 17576937.1 23818784.4 26195287.2 33712019.3 35484831.9 25114980.8 27868911.9 36236727.6 34284909.3 41565381.9 30560462.3 29029424.4 18788895.3 24337627.4 20106750.7 18633984.7 21519835.5 34005236.9 29117899 27985464.5 23803169.9 30282989.9 26563196.7 24609743 28023705.3 23291708.9 21949224.9 20650822.5 19369035.2 23760636.2 31291919.5 26980333.2 24838451.6 29826629.7 31093576.2 22194240.9 54921927.5 32013624.2 27290937.8 21574938.4 26322277.2 25991920.8 19823507.5 19028507.5 52289289.6 30770574.9 31433839.8 36139802.8 22777928.1 19953338.2 24259447.7 23826702.6 28747714.9 25157076.2 31647633.3 38914593.6 23473100.5 29181615.5 21064075 31767221.9 37620639.7 27792872.2 25700414.8 24993613.6 22408744.4 32646225 30931072.3 27508106 41502888 25205184.9 24584528.7 22509693.1 20789009.3 38950829.2 28843861.1 30629008.6 24052232.9 25023644.3 25919802.4 21054980 27745628.1 20532680.4 30970723.2 28349628.9 28743799.1 24336782.1 52323927.6 29504869.8 26465523.4 21037315 23644057.5 27363885.4 21867226 17863688 17633336.8 13928225.9 22917709.5 32263044.2 39192944.3 21749250 37191814.3 22218390.9 27725071 17115726.7 28899597.1 24834500.4 32994703.5 26219794.6 363.9969_65.4 C02791;C14419;C14712 34-Dichloroaniline;24-Dichloroaniline;24-DCA;25-Dichloroaniline;1-Amino-25-dichlorobenzene;25-DCA 2M+ACN+H;2M+ACN+H;2M+ACN+H Multiple NA;NA;NA 363.9969 65.4 4;4;4 364.0317_69.4 0 0 0 0 0 824579.8 675857.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8245700.2 0 0 0 814001.5 0 664443.9 0 0 0 729674.6 0 0 0 0 0 0 0 865301.4 0 0 4572233.3 0 0 0 0 2272085.7 450162.5 140116.8 483189.9 0 701421.4 906774.7 1042365.1 579996.2 0 0 0 562196.7 5097430.5 0 0 0 0 777296.4 643416.1 0 0 0 0 5810444.4 367486.3 235061.2 1387903.6 476849.9 0 0 785280.3 586061.7 0 0 0 0 0 622722.2 0 0 0 0 0 0 0 0 0 0 0 838386.5 490481.7 458973.1 539347.6 957183.8 0 824786 0 0 0 0 1812605.3 1026783.8 719452 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 853958.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 719134.2 0 0 0 0 412598.4 0 0 0 0 0 0 540776.7 0 313245 0 0 0 0 702628.4 0 0 0 0 0 337533.5 2379469.1 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 782221.5 828514.2 0 0 0 0 934757 0 3309764.7 0 0 0 0 0 833570.4 0 0 0 0 0 0 0 754986.8 0 415737.2 0 0 0 722734.4 0 681392.9 894030.8 0 0 0 0 0 0 0 0 0 0 0 0 0 364.0317_69.4 - - - - - 364.0317 69.4 4 364.0452_68.7 1495630.3 673038.1 781643.3 868027 1489160.2 927858.5 968209.3 0 1133818.9 1068929.8 0 909495.6 1129651.9 818292.7 0 1065351 956227.9 971639.5 0 877423.1 6269006.2 0 911782.6 0 11746591.9 0 666001.2 853443.4 1109552.2 1431883 994392.7 1085358.6 882386.7 998945.3 1030306.1 912179.8 0 0 0 1188299.5 1529971.3 9320953.6 857592.9 15396557.8 8769799.2 1191903.7 6171857.9 6001507.8 841068.3 785573.6 1256409.6 1074335.3 697981.2 1887649.3 2382577.9 1897167 1513115.6 2099012.9 1586924.2 2023048.8 985195 0 1800620.4 1716129.5 0 2390114.1 2737232.4 0 2144667.2 3456861.4 0 2380869.3 0 1250728.2 958576 163150.4 4387438.5 1501325 2913242.9 2151280.2 2902703 2486957.8 4563122.6 1049930 1748297.1 1585584.9 2402516.9 3137822.4 1630178.8 2690147.9 1741435.6 0 0 0 883137.5 0 0 4309364.9 1150799.6 887284.4 3082058.7 386151.8 325610.3 1023492.8 1975446.4 0 1441731.1 2857663.4 2624937 1598412.3 1710977.3 1929170.5 1641274.8 2320555.7 0 2887133.2 0 0 1738802 843014.3 0 929838.5 1642909.9 630910.7 2233570.1 2957047.1 2147777.3 0 0 1411512.3 1348485.4 1974240.4 1122560 0 2246662.4 1514064.7 0 0 0 3301251.5 0 2027325.6 0 0 0 0 1231966 9788149.6 790650.4 1025084.1 1445875.2 341733.7 0 900867.9 1919681.1 1311948.1 0 1454410.3 2250226 2013640.9 1301411 1424594.1 1102028.6 1107113.2 0 1572729.4 15673894.1 890037.1 0 0 0 3982856.6 0 1100002.6 261168.1 1251425.5 1003059.4 0 2278244.5 1490384.2 0 1236281.9 0 0 0 0 0 1298358.4 0 1482478.5 1403351.9 0 0 0 0 10034600.8 963192.5 553639.7 595701.3 880585.8 974569.9 993511.9 1093913.9 723848 1454925 0 1781111.5 0 1207006.2 0 1627055.1 1808751 985650.3 0 0 1401349.5 1355668.4 1271450.3 1722104.5 15384182.5 1274625.8 0 940696 930207.5 1387087.1 0 1147132.3 900785.7 0 1932569.7 1442727 1317631 1338456.2 1040046.8 0 12199580.9 1109411.8 0 0 0 0 0 0 0 0 823740.9 0 364.0452_68.7 C00918;C10394 Chloramphenicol;Pseudopurpurin M+ACN+H;M+ACN+Na Multiple InChIKey=WIIZWVCIJKGZOK-RKDXNWHRSA-N;NA 364.0452 68.7 4;4 364.0668_98.4 0 0 0 0 588335.9 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 772881.9 581964.2 0 0 2459320.1 3420563.7 1409138.7 2480153.6 322583.2 0 0 0 319782.4 0 0 0 459955.4 418982.8 0 540192.5 0 0 0 458322.8 0 0 0 0 1722174.2 1602755.2 4117641.3 625094.9 1921452.4 0 0 694285 765378.7 320190.3 0 0 0 0 0 0 0 0 0 0 0 0 0 970653.5 888066.1 1774111.7 2244866.9 954331.3 955267.5 0 1128218.1 0 0 0 0 0 313851.6 0 0 493641.4 0 0 0 0 0 0 0 0 0 0 0 0 1086585.7 0 0 0 0 0 0 0 0 0 0 0 0 608490.6 0 0 0 0 0 0 0 1280373.2 3485254 0 0 0 0 0 664835.9 0 0 0 0 0 0 0 0 0 0 323078 0 0 0 0 0 0 0 1827543.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 776404.1 0 0 0 0 1571042.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 943100.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.0668_98.4 C00144;C06193;C18239;C19968 GMP;Guanosine 5-phosphate;Guanosine monophosphate;Guanosine 5-monophosphate;Guanylic acid;Guanosine 3-phosphate;3-GMP;3-Guanylic acid;Guo-3-P;Gp;Precursor Z;Cyclic pyranopterin monophosphate;Cyclic pyranopterin phosphate;cPMP;8-Oxo-dGMP;2-Deoxy-78-dihydro-8-oxo-5-guanylate;8-Hydroxydeoxyguanosine 5-monophosphate M+H;M+H;M+H;M+H Multiple InChIKey=RQFCJASXJCIDSX-UUOKFMHZSA-N;NA;InChIKey=CZAKJJUNKNPTTO-AJFJRRQVSA-N;NA 364.0668 98.4 3;3;3;3 364.2184_29.2 4458124.3 2583439.1 0 592505.7 738734 11938256.9 6344679.8 9973474.6 19473150.7 15958559.1 8297198.6 3929955.3 1614130.8 5787413.4 5349439.5 7853575 4779100.9 9618706.3 3586177.1 1059935 11745882.6 8189202.1 6604649 14745053.9 2692292.1 4255077.4 0 7362115.7 11107249.5 12173738.2 1036386 10499355.9 4684746.3 3082438.8 7770665.1 4459347.8 5114188.7 7893257.4 1972597.5 4692020.4 11017551 789049.7 11307051.4 620317.9 7479345 8613994.3 6177065.7 8121458.5 0 0 0 6004668.2 0 0 3817908.1 0 13511560.9 4765940.9 5022221.7 10204654.6 2356601.9 9496997.7 2597814 8635206.9 8573436 5510852.9 8099594.1 0 5636302.5 5337748.7 12567449.9 13757883.3 8223384.1 8498729.3 0 0 9647149.2 11007436.5 6370360.4 5784939.1 13045734.2 7153413.4 11343833.1 7001387.1 2641194.4 5986415 0 4210347.7 8994801.4 4019573.4 9534694.3 0 1637329.9 0 7433519.6 0 5198001.5 0 0 4588754.5 3273023.6 0 0 7451275.5 13183213.7 10889839.3 3754519.5 2957861.2 6001982.4 8279433.5 4298617.9 5973864.2 3881229.5 3444148.4 11671204.6 7542919.7 13024413 7869492.5 5882284.9 5865436.4 7747590.6 3596494.1 749362.8 0 16677923.1 3184727.6 27636641.8 8236181.8 8265966 6543793.1 3054449.4 6588041.6 10387321.3 6333760.9 3041684.2 5565417.5 684445.6 0 7314313.7 5546834.8 4934335 3682537.1 2481005.7 4833302.2 7109521.2 4699992.7 0 0 5042056 229026 0 0 7529377.9 7614766.3 2963299 3373148 7143196.7 4101201.5 4677283.7 15825351 9385049.3 7248770.8 2829599.4 6462829.3 9252183.8 14716960.1 3309006.6 13382274.4 16021119.4 0 2020940.7 6660139.9 5621730.4 4013265.2 0 8750845.1 2001655.8 6363551.8 2707519 3455322.1 8933812.8 9104414.8 10749645.5 15235949.8 2544950 2737335.2 5324906.7 12711485.2 1916124.4 1929640.4 6947687.9 3146869 9251523.2 5920774.1 5378948.5 0 0 0 6354780.7 3768345.4 0 0 6606888.9 4591757.2 5802608.5 8475202.3 14212575.8 1842199.3 3860758.1 10275154.8 9693934 5715088 4342705.5 2669947.7 6485838.9 4820511 10732189 11912162.3 3465825.4 6856584.2 7724466.3 8630587 0 0 8811267.5 7700357.6 9037449.7 4213312.6 28250827.8 6769521.9 4687630.7 5996606.7 8522700.9 15587933.4 0 4372780.5 3938626 7026876.4 4873174 2858265.6 2195685.3 1267977.5 3315271.9 0 0 3674570.9 4167324.7 364.2184_29.2 C01441;C11767;C20551 Neamine;Neomycin A;Xanomeline;Lolitrem B M+ACN+H;M+2ACN+H;M+ACN+2H Multiple NA;NA;NA 364.2184 29.2 4;4;4 364.2328_28 3045984.5 4432141.9 0 0 3655212.6 6961258.6 8370564.1 6277785.6 17612368 18594260.1 8146937 4403943.8 4708912.6 2216556.3 18025862.2 6804207.1 1778302.9 8295333.8 13875938.4 3114292.3 10006813.9 11503102.1 7447248.3 4474437.6 4599024.1 5316126.6 0 8061628.7 7195143.9 10210210.5 3865641.5 7412365.9 6554472.5 5844300 6123018.6 6046666.2 6113196.2 7200654.8 7106925.5 16988627.7 10050907.6 7152333.3 16365019.6 4909143.1 20583527.1 11342796.1 9229157.6 9663137.9 0 0 4016849.3 3281228.8 0 0 8850181.4 9405109.7 10831255.5 14596021.5 7278706.6 10898709.3 1774892 10324147.2 6569349.7 9265173.1 4968888.6 12393990.5 2410030.3 2527378.5 9696839.4 0 9521697.7 9709662.4 6350949.7 0 0 0 0 8169339.4 0 3794667.8 10521425.5 9277836.7 0 14457730.3 5651295.1 2335791.9 2992535.4 11336995.9 10955382.4 3483149.4 3138048.1 12772727 5338573.6 13983242.3 20092853.8 7920411.5 4887394.5 0 0 3459840.5 1866205.7 0 0 0 13978011.1 0 9487962.9 8240557.5 8200612.8 6798361.2 13089893.5 7989116 10106793.6 4557698.9 11616302.6 0 13670356.8 6315350.2 18496464.7 6970633.6 6688082.1 5122580.8 11311170.2 0 18616446 1741806.7 0 7603863.4 0 8780375.4 1865229.1 10514375.7 9980524.7 16715424.1 0 7092218.6 9633243.9 0 10409372.1 2694736 6374094.7 9618856.2 5688556.7 12013151.3 10412192.4 4178410.6 0 0 0 2838705.7 0 0 0 0 1891372.9 2267731.8 6775449.1 6716082.7 6038616.7 0 8678920.4 10470841.5 9308061 5962498.9 0 10148233.7 4401283.4 17395884 14820429.2 10506495.3 2069856.7 7721768.5 7847458.3 3118276.9 0 0 2761769.8 10608399 9994825.2 3713613.9 8120149.4 8486078.6 15861932.9 14794337.9 7870898 4083715 14962411.8 11257806.6 6114950.3 0 10222154.5 2785547 12233808 5614670.6 16960430.9 2726683.8 0 0 4503978.3 4361430.9 0 0 10526430.1 12277773.7 7058551 9131676.8 14391164.2 3631661.6 9864459.3 5382144.4 0 8704526.3 7928222.4 4304912.1 7522157.6 8292014 11219958.8 13335004.9 5655739.2 0 0 0 0 0 0 0 2764960.4 6236381.4 27587162.7 0 0 7631411.6 0 0 2795124.6 7369401.8 6807194.8 17356800 4570344.9 4130200.5 5619660.3 4978260.1 9476999.9 0 0 5241809.9 6860991.5 364.2328_28 C04529;C17930 (3S4S)-3-Hydroxytetradecane-134-tricarboxylate;Dimaprit M+NH4;2M+ACN+H Multiple NA;NA 364.2328 28 4;4 364.2734_26.9 6236457.5 1345014.6 0 0 6459864.3 6186489.2 7044844.6 7427650.3 5961807.3 5585501.4 3560151 7297188.3 7351200.7 8784862.4 7390923.2 7351280.1 6499773.5 7310163 7023554.5 7613621.7 7403190.5 7904428 6988008.8 7314110 7353730.6 0 0 5574227.6 7272002.7 4615907.4 6756022.7 5788543 0 7168686.6 7149856.7 5124881.4 6500752.6 8493758 7237922.5 7000661.9 7836375.1 6993241.5 7376385.5 7580492.1 5892499.5 6868553.8 8422661.4 8211938.6 0 0 6652666.2 105762.6 0 0 7012305 7922119.5 6776912.8 6378791.7 6099116.3 6637933.1 6897992.3 5891100.5 7942231.4 7933523.2 6943453.2 6804843.1 6191386.1 6812759.9 6600441.5 8008575 6513139.4 6259024.3 6984857.3 7413016.5 0 0 6274857.1 6580272.5 7245778.7 7512352.7 8053829.2 5939976 5736922.7 7103983.2 6885932.3 6252312 6969610.8 7375737.7 7057405.1 7307213.6 7454542.1 7876732.4 8489082.2 7761467.3 7576804.7 7035962.8 5790740.8 0 0 0 7657587.9 0 0 6558450.1 5892330.6 7402812.9 6099233.3 8019514.2 6378356.5 6427358.4 7052231.5 6638957.5 7307305.9 5899459.2 5801742.6 8310133.6 6334917.9 6283670.4 6189830.3 6731062.2 8010936.8 3960603 7632527.9 0 6517101.7 6656561.4 2891682.3 8674156.7 7743061.5 7286573.8 8086526.2 4973998.7 6306491.4 7235609.7 8456329.7 7981191.5 7546313 5476419.3 6802095.4 6578241.6 7400575.6 8015550.5 6767203 8221538.7 6998473 6138083.9 0 0 2606841.8 1015448.9 0 0 7325081.4 8706363 5841890.9 7020463.7 8199452.7 7437110.5 9204988.1 7736301.8 7909209.3 7179711.9 8026913 7251240.9 6715496.5 4638121.1 7643609.4 7892095.2 4908452.9 6397433.7 7846572.3 8188658.9 6740309.7 0 0 6535402.8 5995409.5 6368723.2 6988650.9 7076346.4 5719730.5 6652937.4 7119035.7 7058161.6 6719656.7 8318967.5 6577342.3 6962240.9 6674025.2 6767204.1 7961440 8297043.4 6797622.7 6065051.9 7546918.7 7468985.8 0 0 0 2300832.2 0 0 6846948.1 5893896 7909326.6 7684022.6 6053564.8 7165323.9 7441294.5 4991444.7 8425596.8 6862862.2 5966376.4 8122838.7 6558123.5 6968015.8 5766071.7 7045972.9 7830291.6 7260782.1 7520408.8 6662209.2 0 0 5981352.5 6282701.1 6043426.4 6271276.2 6630024.7 7511401.3 6647160.6 6863681.4 7744776 8003407.3 0 7557250.8 7960819.6 6548201 3841328.8 6869478.9 7596835.2 7678732.8 7983497.1 0 0 3257127.7 6478027.4 364.2734_26.9 - - - - - 364.2734 26.9 4 364.6978_58.4 2381245.8 13819383.4 12092735.2 11944025.6 1980703.7 14019777.3 0 1991969 2106191.8 3605633.1 1663810.8 1164815.9 0 1873833.5 0 0 0 919973.7 2369346.5 1466214.6 2098255.1 2608531.7 0 2471203 1289081.8 11308035 11789429.3 9606630.1 0 2188140.8 1185817.5 2810058.1 929996.2 0 4287749.5 1347350.8 1283743.7 548709.5 1291264 1988576 0 1365794.1 987801.9 954700.8 928108.9 3951203.7 3010302.7 975575.9 10365114.3 9732957.2 9910933.1 15475139.2 13487581.9 13697590.9 0 5416722.3 1215310.5 1138789.2 3228368.4 0 2148488.9 4826736.1 2481756.2 0 0 3303169.2 0 0 2081250.1 3940597.9 3850023.5 3561461.6 493529.2 2223091 12082488.7 11702661.8 1107032.4 5104379.3 2478064.9 0 0 7887152.7 3560894.1 954238.8 1906024.3 641622.4 545528.7 0 0 808916.7 2813055.9 0 5841659 4168916.3 273203.1 0 215608.9 8397746.9 9249559.9 7977563 10631879.2 11556227 10758048.9 1825575.8 1617717.8 3162529.6 2869002.9 1022308.1 1203254.4 2895216.5 3062783.9 2270609.4 0 5599103.2 3735436.2 1202007.7 0 1645578.6 1137438.5 792809.9 4735801 2499598.5 1610761.4 10927267.4 2827424.9 0 8958733.3 1291968.5 0 2959672.2 1925440.2 1253446.4 2116743.1 734169.4 928986.8 0 0 0 1433980.2 3215232.4 2750243.9 1871738.7 2094663.9 1495855.7 946672.9 2524860.4 15266899.6 15364183.2 15065622.5 10387647.3 10249832 9599200.9 0 2043565.2 4994982.6 1572712.7 2360621.1 2644352.6 3198571.6 1136450.2 3293259.3 3534672.4 1767946.1 2067919 2519274.5 4295253.3 1592322.4 2519742.8 2325187.8 4495769.2 2462566 2061492.4 1120791.7 14386406.8 9640671.7 1599904 1197047.5 0 1313020.8 2192555.2 2679950.2 1597079.6 1220130.9 1207488.7 1778714.6 1747377.6 2401344.2 1805918.1 929418.4 0 1693198.7 2910471.3 1384700.4 1288037.5 2873456 3443615.6 17986829.7 18211603.3 8511825.4 11204777.5 12460702.8 10117129 2791627.9 8521163 0 2775846.4 0 0 698666.1 0 782418.5 0 2109053.9 2547978.5 875828.4 1311946.8 1054782.8 0 949517.2 557993.2 2556214.5 5011523.8 11051842.4 11139986.8 0 648853.8 0 2993664.3 0 476502.8 0 7200129.6 800429.1 948025.3 0 935153.1 892281.4 1161594.8 1772825.3 832507 0 3851359.4 578662.5 10423220.9 10073611.2 9990966.4 329963 364.6978_58.4 C16820;C17526 k-Strophanthin-beta;Boivinide A;Corotoxigenin-3-O-beta-D-glucopyranosyl-(1-4)-beta-D-digitalopyranoside M+H+NH4;M+H+NH4 Multiple NA;NA 364.6978 58.4 4;4 364.7767_35.7 4046809.1 32262768.6 10512185.3 2628987.1 5215198 5648930.1 17453303.8 4319572.8 4737293.5 0 5937234.7 5697047.8 5971975.6 6364569.1 9674530.9 7934156.7 6302524.8 10296548.6 5490534.2 5034224 6411486.2 5332218.6 5920127.2 5736943.5 5772813.1 6261626.4 3458142 14432422.5 13145964.7 4155969.1 5410689.7 3950351.8 16641803.7 0 4826512.7 0 2762454.9 5491750 10614565.6 5385863.1 6018277.5 4282286.2 11796558.4 3941561.8 6349978.8 10134582.7 5715204 5139497.1 10158792.3 6579897.4 27816965 27400285.9 6153279.3 9003012.7 3488002.9 5215073.5 4181551.6 8487562.1 9054026 3523655.3 12729343.9 9643688.3 7667003.4 11665423.5 18656692.1 3604167.9 1401041.4 19751927.3 4204543.7 9466813.1 3572484.9 2974861.2 3178902.5 7992439.8 12044235.5 8795546.9 3333998.8 12527529.8 6234300.6 18280106.3 3420322.2 2478328.5 2883229.5 9729326.3 8635708.9 6585057.7 3347428.1 4607343.1 3166071.8 10943431.5 4962770.2 3930662.7 11020107 11753017.6 3287229.9 12688325.9 8727037.1 0 1726033.2 24914161.4 23378714.3 0 8822983.7 8290460.3 3445901.1 14275540.2 4217030.7 15580676.4 12252105.3 3171463.9 3645287.3 3199368.5 4572537.2 8585722.8 3741480.7 12232048.5 4829750.9 3133774.2 6680230.1 5264655.5 3527042.6 23387266.8 10707234.4 45350.8 4143395.7 6629856.4 0 8991034.9 9046972.3 9612072.8 7275443.5 4087201.9 6766443.9 2984344.3 6035544.6 9296152.5 12129093.6 2945826.8 5212828.8 5729534.4 17152512 3217364.7 10590399.2 3559271.2 6557273.9 4095289.3 13120178.9 12017545.5 27237333.8 18000891.6 10488592.3 4229651.7 1702039.4 3242781.1 3156343.1 5846654.8 6267989 6539887.3 4254861.8 3732623.7 5560292.9 5231499.8 19881105.8 8899142.1 7634908.4 0 3446369.4 17760251.8 15400845.1 6804763.3 7925210.2 13343492.9 21756702.3 15084362.2 8325294.8 13284520.6 2063942.9 8506301.7 1965508.4 5968724.7 3707517.3 2644676.3 8803440.9 6489152 3272037.3 4205582.1 1585528.9 10762148.6 3371779.2 3022874.1 4031150.1 14249557.1 6516970.2 1455968.3 14443112.9 12786354.6 11684378 0 24217552 25820084.9 12631358.7 941881.4 3669114.3 1912992.8 4046623.2 8321415.3 3697262.5 7755167.2 7708170.7 3938053 16093615.4 22379738.3 11077862.7 7380004.8 13427223.3 4434391.3 4755723.2 5371168.4 17983614.7 9137060.8 3459226.2 3530305 8555519.5 659177.2 12367438.6 3418091.8 15398894.6 16554995.2 5827399 8459171.6 7875514.1 3755444 3152614.1 8070406.5 0 12477848.4 4040440.9 7004519.9 3506456.5 8136894.2 6039921.1 3556452.3 6888645 6394142.4 866107.2 20472411.2 6209852 364.7767_35.7 - - - - - 364.7767 35.7 4 364.8931_57.9 0 0 0 0 2427977.6 0 2734515.6 2563042.4 0 1976366 0 2068781.6 3378924 12398915.9 1189028.9 1753757.2 1826772.1 3299393 2428108.3 2003547.4 1656057.4 1824579.6 3698709.5 1758469.5 0 0 0 0 2171313.4 1949849.6 2155251.3 2370442.6 0 2162264 1991766.5 10556686 1813733 6406217.1 1764897.3 5040318.3 1893469.9 1488735.2 3330027.8 1884813.8 3524896.6 8318236.1 0 0 0 0 0 0 0 0 1515407.3 3088213.9 1485430.7 0 0 861405.2 6387387.1 1710827.3 0 5076297.9 3673615.3 2409247.1 6465415.7 1949439.5 2223361.5 1567224 1670163.5 0 0 0 0 0 3474859.9 0 0 0 1356517.5 5817693.3 0 0 0 7040082.8 1236592.8 1138645.5 1392333 0 2194130.3 874032.8 10482901.3 523650.9 0 1614309.8 3556071.6 0 0 0 0 0 0 0 1349566.7 6391830.3 1145721 9214826.1 2100063.7 1982215.8 0 3006430.3 3978300.5 4526377.4 1551676.3 0 2701788.2 0 0 0 322868.8 2324373.4 1467512.5 0 646338.2 2204807.1 2313550.9 3586871.3 3867228.3 2352894.3 0 5913512.9 1686902.4 1288779.8 685589.1 5329118.1 1789727 0 6957411.2 6749975.2 683235.9 0 0 886624.6 1204714.7 2462469.4 3696535.3 0 0 0 0 0 0 0 0 0 0 0 2372768.4 0 572808.4 3917340.9 0 886688.6 1003531.6 2810390.3 634262.1 0 341283 0 0 0 5289305.7 0 0 0 3754541 6840921.1 379327.2 0 0 5619277 3466494.8 0 0 1252495.1 7162022.2 0 3998145.6 0 4129014.7 4478181 6272624.9 0 560654.3 0 0 0 0 0 0 0 0 0 0 1810330.7 6071146.2 202021.1 0 0 0 0 0 0 0 0 796279.9 1635127.5 0 4060920.5 3744121.1 855501.8 0 0 799880.2 0 0 4841323.7 0 0 0 634820.6 4013985.9 1903904.9 0 4642590.8 3032881.9 841643.9 0 0 0 6471619.5 7971673.2 0 0 0 5206215.5 364.8931_57.9 - - - - - 364.8931 57.9 4 364.9015_44.6 0 7858119.9 0 0 6831598.1 3528650.5 749254.3 0 2363945.1 3071379.8 0 0 4306330.7 0 6265171.4 724252.3 3127964.4 3235403.8 0 793313.1 0 0 727355 0 0 0 0 0 0 0 0 0 0 0 0 2416715.5 0 0 0 834414.5 829803.2 4184893.9 2763004.8 2923065 2763204.1 3783888.9 4120163 0 0 763206.3 12915505 11514588.4 0 0 0 0 0 2759725.6 0 0 0 0 0 630240.6 3769225.4 0 1806934.9 0 2266478.8 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 630599.4 0 1186154.5 0 0 1676401.4 8634318 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1232350.9 0 0 0 0 0 0 0 0 0 0 0 1212537.1 0 1155735.8 0 0 0 0 0 0 0 0 10704331.4 3783877 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 861409.4 0 0 0 0 0 0 0 0 0 0 5563134.6 4252591.5 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 462955.9 0 0 0 0 0 0 0 0 0 0 9687759 0 364.9015_44.6 C18904 Methylselenopyruvate;beta-Methylselenopyruvate 2M+H Unique NA 364.9015 44.6 4 364.9162_72.5 0 0 0 0 0 0 237055.6 0 2069807.7 0 0 842627.5 151444.7 1042518.4 0 2118695.2 0 0 0 222370.4 1457637.4 299532.2 0 0 2135187.9 0 0 0 1114467.8 0 0 198609.1 0 0 819406.2 0 218637.6 2645613.9 0 0 326382.8 0 0 1240456.9 0 238728.5 0 0 0 0 0 0 0 0 1353825.7 0 0 0 0 0 0 0 0 0 0 0 0 363702.3 0 418654.8 0 0 0 841986.2 0 0 339994.2 0 0 0 0 0 3360279.7 0 0 0 1649264.2 0 0 0 363101.6 0 1209778.8 0 0 0 0 0 0 0 0 0 0 0 317616.2 315160.1 0 0 373056.6 0 0 310782.5 1524023.9 0 216358.9 1404761.5 0 0 0 1974458.6 1421892.3 866658 0 0 1118302.9 0 0 0 0 295416.5 1121336.6 0 0 362114.8 1624273.7 247554.4 2557620 0 332689.6 286790.9 517486.6 0 0 0 371647.1 503372.2 0 0 0 0 0 0 0 654434.4 0 513681.3 1027874.1 0 357328.3 620323.9 313070.8 1148900.2 950365.1 383173.6 472942.1 430333.3 0 318215.4 1073212.9 299955.9 0 1672077.7 327555.4 0 0 0 298920.8 0 2374115.5 2513928.2 0 804813.9 0 0 0 0 0 281506.1 0 0 2808165 0 0 0 0 0 0 0 0 0 0 0 1318492.7 1278419.7 0 1222994.9 0 0 0 0 0 0 0 0 0 0 0 0 0 286566.6 1805366 0 0 0 275797.1 0 0 0 254057.7 0 1711894.3 3377644.3 1005558.8 0 0 0 0 0 0 283961 0 272127.1 1151158.6 0 0 0 422966.9 364.9162_72.5 C11040;C19533 Dichlobenil;26-Dichlorobenzonitrile;2255-Tetrachlorobenzidine 2M+Na;M+2Na-H Multiple NA;NA 364.9162 72.5 4;4 364.9307_65.8 27522508.3 18986636.7 18964599.2 21828892.7 17553878.2 24756202.2 19985899.4 19815747 23379358.7 21085221.9 24764200.9 21470191.1 19069219.2 21390408.5 23431308.4 17468410.4 17353932.9 18510910.5 24302667.4 21339868.6 21260217.8 18302263.4 18550319.4 19825232.5 22758381.4 20386091.8 20319583.7 27903696 20600189.7 20560619.4 19663377.1 19155748.2 22014724.5 20856527.4 21078105.8 25455331 19803846.8 19473442.2 19587934.6 21718761.2 20674928.2 22706659.8 20186005.7 17140246.1 20887704.5 22938220.3 22811030.6 22121915.4 23912278 27090238.7 23987227.9 19823951.4 22289830.7 25499778.5 26094955.1 20465545.3 20872432.1 26726620 20130889.1 21229484.4 22203293.6 18997907.2 18719479.5 24394402.6 20619436.1 21870521.1 17132120.9 21334195.5 21073345 25497342.1 19594644.9 18505354.6 24171705.6 21993006.9 20100795.6 22510398.2 19516574.2 28041191.6 20490086.9 29619781.2 20031851.3 20879131.2 21129311.2 19633553.3 24193936.4 19151080.7 19631416.9 20911433.7 20593524.8 19045267.6 19409134.5 22219602.1 18615110.7 19990642.9 19891548.2 21021129.6 20661636.3 21451487 23706181.8 18331144.6 21611312.4 22384269.1 20899174.1 20153089 23154793.4 24199588.7 22241031 22430942 19861959.3 22414186.6 22172321.4 20314526.2 21586479.7 22129494.5 19839397.3 22408803 21122557.2 21553281.6 21286294.8 19519808 18216784.3 22204926.1 19808004.5 20188918.2 20726138.7 20846823.1 16450272.9 21457733.4 22250986.7 21277876.7 21370725.4 20335754.4 22252685.2 20088970.6 22171958 20372875 20368121.2 9759176.2 20436449.3 19950035.3 21575034.1 25417235.6 19712837.8 20515747.7 20938572.9 24505825.7 25823588.7 28833725.7 24867013 26906028.8 22008545.2 16301024.3 22812958.3 22551291.6 23080934.7 20157834.9 18949098.9 20128256.5 18617511.2 18659651.9 21054504.9 21155144 22991389.7 26157508.7 19658151.9 26119878 20014348.7 22991099.6 23881108.9 19280757.2 26860867.5 21000237.2 20069630.9 23063331 20384259.6 19578054.7 19487227.9 22268034.2 22647641.6 26126545.8 23221156.7 21695140 21176033.3 18734334.6 19777409.7 22597884 24079245.5 20351064.8 21649470.2 21443849.4 22400428.1 20925883.4 21631560.7 20405808.6 22962119.2 20850677.9 22875256.1 12411817.4 20781319.9 21373171.4 21706018.1 19781301.3 27381596.8 18445053.8 20808166.3 28238229.6 19361424.6 20605168.4 23375989.1 23413294 20831766.8 20661369.6 19403610.1 22087544.5 21972417.9 24185421.2 21684266.2 22745509.9 20544167.4 23205709.8 20470766.4 26125425.8 22344424.2 25284858.8 25389699.4 20036750.9 21351088 21648865 19748344.1 25241720.8 21257984.8 19538583.7 20473617.7 22253688.5 11498395.6 21415911.8 20744404.3 20922243 22829875.8 19926210.7 20317107.8 18871106.9 23356232.1 22855174.4 22082433.4 17926138 19400949.3 364.9307_65.8 - - - - - 364.9307 65.8 4 364.9669_53.8 37960425.1 23457682.5 31923615.2 38763757 30292041.7 34719405 32568501.5 34295656.8 23342894.7 25696228.3 39761062.4 36025462.8 26967674.3 32411810.7 33125744.8 29832713.9 19154293.2 23442277.2 33806055.3 18469661.8 21090570.5 29116298.3 33965443.5 31454818.9 33610599.6 25336296.3 24306282.4 45480966 17299975.4 23922402.6 36870883.6 26446894.1 24132065.2 13791211.8 21336997.4 26334851 32174187.6 28964072.9 41083969.7 27754746.8 20935627.9 35065832.1 32739672.3 26569256.6 9304440.6 32072299.6 28267784.6 32810205.5 37405776 44788625.2 39542947.1 24916653 12746937.7 25312024.6 30175840.7 34384535.5 38570895.2 42823982.8 29323322.6 18765706.4 32439971.4 25247642 45070475 33068587.2 22518868.7 28372910.6 23951339.1 24687157.8 18891855.3 44046335.2 26531588.3 26278152 26115686.2 32759066.7 30662977.5 27178313.8 26438771.3 24668390.7 21013512.6 44286139.2 28509296 37848454.3 18786750.1 20845496.6 35785679.3 28232078.9 25999558.4 24694060.9 27816654 37756466.3 19764113.2 30885096.6 37161988.4 28613975.2 34226363.6 34519989.6 38093330.4 33063048.2 39316934.7 22088609.6 44191159.9 37618231.7 38544333 16135441.3 38767480.7 35131963.8 39420664.1 39397327.2 33492667.1 33448937.8 21820261.8 17683808.8 20724323.5 41370958 21924734.8 32467356.1 20322684.6 21335002.8 30241906.7 33442560.2 21078957.8 28755261.3 35706653.8 34233790.5 22300618.4 23438538.1 18418834 37772233 27813094.4 26676860.6 30249886.8 26715149.1 30610956.9 27590185.3 29454813.9 13862076.1 34158105.1 17608933.1 20584335.5 20880720.4 29672530.8 28338209.1 27516779.9 28421956.2 21124358.7 20586222.1 37903884.1 35492725.1 35684555.1 29661351.8 32847205.2 27505640.2 30961040.5 19981655.7 26213173.5 30851265.1 25828008.9 28277970.3 25764644.1 21819444.7 26350872.6 32052248.4 33268802.4 36513233.1 32213146.1 14797145.1 22494779.3 23136076.9 24356014.6 26342146.6 34419526.6 47566004.8 27395991.4 22397457.5 42905539.1 42238935.2 26849986.4 17841367.9 22435390.8 43050230.8 41273132.4 27500876.6 34694826.1 24798870.3 29106904.6 37685269.8 23469933.9 42138311.1 23357803.2 39715833.9 19502246.6 29940487.3 22967008.7 31357531.5 17151260.9 35766636.6 32249435.6 23060994.1 33221734.6 30195813.4 38894504.6 31566793.6 26594054.2 36102648.7 34676197.4 34311028.3 20856536.6 24620610.6 33758791.1 25289467.6 31748528.2 23479569.2 30534579.9 32981714.3 24915832 31816253.6 28393198.7 20564596.1 22476283.5 40057650.2 36742194.8 25873041.8 26916551.8 44828775.9 32698349.3 18434074.2 44515687 24571348.2 22935904.2 36311564.5 23444115.2 26711072.5 23282764.2 25048785.7 4736348.1 29057230.3 30106228.8 29115818.5 34930680 30059276.4 24112525.2 21881146.7 35584898.9 40401469.8 44065572 34374633.2 16607100.7 364.9669_53.8 C14528 Tetrachlorobisphenol A;3355-Tetrachlorobisphenol A;Tetrachlorodian;22-Bis(4-hydroxy-35-dichlorophenyl)propane M+H Unique NA 364.9669 53.8 3 364.9999_64.3 0 0 0 4437317.9 3771718.8 0 2895087.8 3642711.7 5950952.8 21234462.5 3160480.6 3424355.1 2351160.5 1923079.1 0 2585543.2 4623931.8 2894106.2 3344549.2 0 2415743.4 2757752.6 469715.2 0 0 0 0 0 3093068.7 2631508.5 4942960.1 3281124.9 0 0 0 0 3501103.1 3639726.3 3494760.1 0 1389236.1 5087176.1 0 3753028.4 2863111.4 2312631.3 0 0 0 2752356.1 3377172.5 3112147.7 3174782.3 3200334 12664162.8 0 2000742.9 0 0 3333486.8 2857065.1 2766006.5 0 0 2453321.3 3719463.1 2397062.5 2210652 0 2178889.9 2794682.1 0 2181431.4 0 3177546.3 4598118.6 3149059.1 4533412.5 0 0 2576736.7 3555079.9 2451469.9 0 0 2162145.6 0 2303477.4 2361928.9 0 0 1757847.1 1353206.8 2261927.9 0 2914222.1 2474902.4 0 0 26105453 5255246.2 0 0 0 18918496.2 2998575.7 1740170.1 2560558.8 1681611.1 0 0 1519316.5 1791930.8 2968640.3 3330183.3 0 0 0 0 0 4015110 0 2450418.1 2282881 0 2971817.8 3095435.7 1691020 3672322.9 1337972.8 0 0 3382393.4 3612931.7 1760731.5 1406585.9 1831760.7 0 1278179.2 0 2565644 0 3011316.6 2186705.6 0 774552.4 3721264.2 5904285.4 16983705 0 8672209.9 0 0 0 0 0 2591629 0 2144127.1 0 2711401.3 1037501.8 0 1978972.5 0 0 1954363.7 0 0 3007802.1 1234760.2 0 2342599.6 0 0 5720944.6 2164700 1447692.5 2646399.4 0 0 2823552.3 0 2507501.9 0 1606200.2 2373057.5 0 0 0 3191954.7 2165054 2315066.9 3370160.5 2687165.9 0 18048229.5 0 18156317.8 12317567.4 0 0 16575528.4 0 0 2288457.8 2698323.6 2210478.6 0 0 0 0 0 0 0 0 0 3422622.2 0 4008727.2 0 0 12659875.5 0 0 4436648.8 0 1687711.2 0 0 0 1428417.3 1457698 0 0 0 0 2271203.8 0 0 0 1784825.9 0 0 0 0 2445682 364.9999_64.3 C00616;C14429;C19637 Quercetin 3-sulfate;Phenthoate;Fenthoate;Coenzyme M disulfide;(S-CoM)2;Coenzyme M;22-Dithiodiethanesulfonic acid M+H-H2O;M+2Na-H;M+2ACN+H Multiple NA;NA;NA 364.9999 64.3 4;4;4 365.0249_69.1 435210.8 1130488.8 2262193.3 2426775.2 862845.9 5376186.2 3944940.1 2177761.6 4805790.4 1938067.7 2917211.2 3267759.8 740369.8 1551217.4 3606362 1416506.3 845497.8 1205766.8 3004116.8 2737991.5 2938609.7 2403996.5 2814365.3 0 4053195.7 904326.8 10108.2 0 3611579.2 3129789.8 2976399.8 2705109.6 1607911 964313.7 2240852.5 1626104.2 1863879.6 2997459.2 3008695.1 730796.7 445013.6 2680928.1 4661320.3 1958312.4 1656084.8 4686959.9 1347125 1985209.6 0 2004800.6 1514466 1830937 1363696.8 1670379.5 0 2388095.6 2623558.3 2824280.1 0 2938684.7 3225543.5 2807842 0 0 3378081.1 2541979.1 2350842.2 2152915.6 2584292.7 2088566.2 2434392.6 2378366.4 3181296 2846188.7 1554130.6 0 1519225.8 2996605.7 0 2527004.6 1666276.7 2602010.7 2176221 1790538.4 1752007.9 1952251.9 2088274.1 1735151 2778024.4 1231493.5 1981393.9 1489013.6 2283318.3 2909752.9 1880556.2 1855071.1 1896675.8 0 1426488.3 10623917.4 1158686.7 1546470 726157 0 2084682.8 2748849.8 3567758.4 1582530.4 2499171.3 4048652.5 2027062.7 2067464.3 3679369.9 4857726.4 2762139.4 547008.6 894413.9 15098 0 2330779.6 3217792.9 1961374.4 3619338 1367729.9 2347272 1040811.1 5055805.4 2342527.6 1778179.5 2780402.1 1468834.6 875683.3 3948198.7 2736745.5 1377310.6 844842.1 2113115.8 0 3375051.3 805778.7 1211223.5 0 3761575.2 2526542.8 1078486.7 3683444.3 2231708.1 1876007.9 2626603.3 0 2852353 0 0 0 0 1219899.7 3612808.5 513779.4 557278.3 0 2932388.4 1874585.4 0 1668150.5 1810433.4 1523478.4 2298639.7 2514910.4 3462772.1 4099798 3421103.9 0 1710505.8 1734512.5 0 536095.4 2177609.6 2016575.9 2375648.3 0 3919986.7 1247329.2 3282902.7 6892587.3 2473889.9 3355213.3 1931094.4 1056219.9 1223726.1 1974414.2 1468311.5 1931054.1 1330109.5 5563050.2 2235376.7 1904157.2 1437730.7 1216291.3 0 1135488.9 0 694209.3 4259457.6 0 2636200.4 3592805.7 2699963.7 6430344.6 3457284.9 633579.1 0 0 4017370.7 2620619.4 0 2051934.9 2755277 2459000.2 2202624.2 2923876 1374157.7 3082692.8 1002074.4 0 2231383 0 0 1342230 3011328.1 0 2159108.3 1395079.6 2517604.9 3153444.8 0 1768998.8 1654081.3 967816.1 0 3856251.4 1814797.6 3326074.2 0 802416.6 652267.5 855562.7 1163874.9 365.0249_69.1 C02906;C03052;C18348;C18547 Dihydromyricetin;Ampelopsin;()-Dihydromyricetin;()-Ampelopsin;23-Dihydrogossypetin;223-Trihydroxy-3-methoxy-55-dicarboxybiphenyl;Boscalid M+2Na-H;M+2Na-H;M+2Na-H;M+Na Multiple NA;NA;NA;NA 365.0249 69.1 4;4;4;4 365.0676_66 6238676.7 5614410.6 4857362.5 4794265.9 3811162.3 6767199.9 2471754 5631545.7 5060624.1 5016294.8 4347869.4 4390556.4 5484463 7814389.6 3066570.2 7461250.7 5185426 5840428.2 4451370.8 6784921.8 5771686.3 7766546.7 3875389.1 4896260.2 6541268.7 3354512.2 4959738.2 3767917.9 6500423.9 5175795.5 6882548.1 3839288.2 4589128.7 16632574.4 5108415.7 2867071.6 7299911.1 6462832.3 5421664.5 6642921.2 4920839.8 7295575.1 3352520.1 4738045.2 3830541.8 3229021.8 6266695 4018418.4 4459166.2 9533207.4 4142054.6 5872804.8 2866376.9 8221067 4497804.1 3594774.5 6986823.7 5868899.2 406761.3 2741522.1 4956690.9 5771458.4 2518524 1261372.4 3865611 4013685.4 7641048.4 4551273.5 0 6017236.2 3702670.9 5147400.3 9054022.9 5536702.8 4581851.4 9143504.1 4488330 5542456.2 5664438.8 4148829.1 7219792 4597107.9 4063497.3 4514515.6 3689509 3674584.9 8159920.2 4796264.3 5894389.3 5935992.8 4339855.2 10145675.5 3074468.9 4138453.9 2982944.1 4759388.7 3561199.6 9505606 6255353.8 7018268.2 6854685.2 7780191.7 5726927.7 10472296.4 4701852.9 2457343.7 2596337.6 6957565.5 3321156.6 5428612.2 4526023.3 3350912 4401275.7 5843776.7 3897137.7 1834967.4 2967730.8 3416955.9 4423336 6470884.6 4589412.3 3692361.3 4915956.2 5104617 3698020 3508438.5 4130602.8 7306038 5246149.5 3781383.1 11717209.6 11056010.7 5765264.5 4375912.4 4131935.8 2997306 7551636.3 0 4974648.7 2414268.4 5806097.7 5272352.3 6509509.6 5680640.8 5890444.2 5107747 4920089.7 6099389.9 4000911.9 7574160.1 2766797.8 6416926.5 5807080.2 2797109.7 3902017.6 6955390.3 5506753.2 5095182.1 4991015 3794286.2 6286993.6 5997942.2 4362463.8 6736850.1 2327366.3 3901807.5 1838179.8 2386450.2 3213747.3 3754672.4 4316123 5215923.8 3462527 4975845.2 8807794.6 11460721 3809176.2 2916119.9 2468101.1 5314293.5 7601983.8 4755934 7332664.4 9825346.3 5192004.1 4419602.5 3315942.4 8480941 3563195.5 5195488.9 6884863.2 8953434.3 2280109.7 7518007 5472227.6 4169691.2 4385117 5612786.2 5340465 6846353.3 7043361.8 6750643.5 2405488.8 3940980.2 3046591.9 5926826.2 3482739.4 7391101.5 3348800.3 6801700.7 4961610.3 3759884.5 5653928.6 4057918.9 4691478.2 2661495.3 4319474.5 4465249.6 8362187.8 3415955.3 4940823.5 5378851.4 6071413.6 7515362.2 3791147.9 7308992.7 4618313.5 3450240.2 2449195 2992575.9 4120131.7 5904846.7 2497595.7 2166616.7 0 7779398.2 7621559 5396932.1 5192636.9 6964416.9 4032290.4 9788728.3 3552215.9 8022371.7 7653391.9 9186596.7 4865076.2 365.0676_66 C08413;C10306;C12382;C12416;C13719;C20505 Glucolepidiin;Ethyl glucosinolate;Bikaverin;4-Demethylpremithramycinone;Nogalonate;Nogalonic acid;Nocodazole;Versiconal hemiacetal acetate M+NH4;M+H-H2O;M+H-2H2O;M+H-H2O;M+ACN+Na;M+H-2H2O Multiple NA;NA;NA;NA;NA;NA 365.0676 66 4;4;4;4;4;4 365.0888_75.6 590226.7 0 0 124367.4 565715.5 0 946960.3 833724.4 0 0 2299757.9 442058.5 928927.8 721374.7 628246.8 0 542391.1 0 6709.9 690075.6 139468.4 275099.3 1270207.4 1047664.7 118001 1294117.8 454736.4 682111.2 241845 1657616.7 80826.7 1689157 941233.7 2030573.2 103044.4 561650.8 1335580.9 52156 843948 0 191172.8 1256958 448327.9 371899.6 422276.9 1343267.4 669031.6 426353.9 783113.4 1388064.2 0 0 0 0 525029.9 340528.7 706269.3 274009.8 640326.7 525759.4 671173.5 1027495.8 813327 1156787.5 705011.4 572974.1 310515.6 1335445.7 540464.7 684855.5 67244.6 336695.5 2554764.9 346548.7 0 285223.2 536624.7 908264.5 2776919.7 640248.5 166107.3 1338605.2 1359449.2 1378135 1032231.9 584399.6 82892.8 715366.6 375910.9 598144.6 1020289.1 70710.1 238610 1037230.9 371126.1 1229814.8 304016.5 882092.1 0 0 0 0 0 1184610.4 375661.2 925285.8 291919.1 171152.7 366711.7 543564.4 992988.8 1240392.7 396969.5 583955.8 393244.2 416570.2 550568.5 1169271.4 413859.4 162525.1 959826.9 149639.7 227287.1 729799.5 1653759.6 1698071.7 3153424.7 900835.1 860006.6 768858.4 1053853.6 493994.3 331588.2 380746.9 463664.6 835867.8 1180231.1 0 235425.8 994642.5 1064261.4 137392.6 2211275.8 890723.9 511706 624812.2 0 0 0 0 1220534.1 0 795905.5 492056 683111.4 663373.5 426661.6 889294.3 1554145.6 545904.4 270871.8 442500.8 496146 595865.2 611364.9 473003.5 565559.3 539067.3 742469.1 1001823 550881 738164.3 760916.6 495632.4 0 3096182 359756.3 439063.9 487756.7 433261.9 588627.5 267579.9 716893.5 371782.8 816639.5 352910.2 793129.3 275945.7 1050613 385577.9 555319.9 2507387.8 443188.8 2204081.5 344825.8 676343.6 1030307.8 2131126.9 0 0 1790110.6 0 333421.1 782498.9 680924.9 830716.1 785838.3 2859657.7 1020479.4 658560.7 225422.5 270572.1 2313554.1 487903.3 342666.4 963838.7 394524.9 982199.7 283756.2 480164.8 383297.3 274732.9 478132.5 2121873.3 481031.3 448441.7 581409.3 1199875.4 927097.8 576232.1 521330.3 387196.4 550273.4 641745.1 0 393911.2 472136.6 903309.2 481026.1 227199.3 681474.7 523554 703442 2259134.3 0 0 585506.9 365.0888_75.6 C10955 Sulfometuron methyl M+H Unique NA 365.0888 75.6 3 365.1055_88.3 5357775.1 5723691 7164621.3 7188895.7 4198161.9 3338143.7 3637160.9 3272473 4202293.6 288812934.9 5133488.7 3870396.6 3795746.1 3399343.3 3575783.7 3919577.5 3641276 4646878.5 3922655.4 5120113.8 3675361 3709894.4 3390358.7 4111326.9 4097099.6 7644785.8 7378191.3 3735189.4 4780714.8 5848852.6 4069498 3382749 4171474 3295376.1 3519835.1 5353401.8 3253894.8 3910204.3 3273112.6 3155857.2 3230087.1 3428153.7 3199542.8 5574590.9 3409911.6 4246462.9 4592599.9 3162571.8 6698658 6525530.7 5417375.5 15421965.5 28348578.7 28593229.9 2034568 4054308.3 6263048.5 11565693.8 1232628.6 8826408.1 6215194.1 5618710.1 23217184.1 1195411.7 4251315.9 12759359 0 1353669 7225186.6 4258930.4 0 0 0 0 27010895.6 26982970.8 948178.3 0 10917379.3 19132677.6 8211697.7 12867210.6 12702244.4 6712562.6 1569657 5500672.8 2783607.9 409646 5638521.1 0 1669184 5101287.7 2314681.6 0 9312275.7 3582936.7 16648778.4 20596131.2 20989944.6 12726573.7 12333494.3 20929159.7 20361528.7 0 21446269.5 11649042.5 0 69294257.3 615622.3 2013866.3 3292957.7 4264730.9 2641182.7 11555932 1554909.4 1491788.9 3867147.6 13376831 6915377 0 4719348.4 12282655.4 1405646.8 20535346.2 741990.3 2337951.9 15812604.5 1816713.1 152929.7 0 2205014.1 4007205.3 507011.2 0 46080.9 6881332.9 0 470516.9 0 588642.8 5596512.8 0 7959971.2 0 10177180.7 4015195.3 41532282.3 38145461 17627987.6 34805232.6 27261270.6 3479950.1 1622263.9 0 1462675.5 1621734 0 7285146.7 1239966.7 2922452.6 3819305 0 3925357.3 2815517.7 0 645601.2 0 5979869.9 4981691.3 0 1775852.2 54575.6 1209375.4 30762314.2 9056245.9 4485958.6 19482243.8 11396405.2 0 13774398 2457900 48019753.5 2882482.6 1712192.6 17511500 0 10283541 0 11777047.3 7946740.2 0 396304.7 504810.7 24881162.8 12578150.5 2199098.9 32923200 32419404.1 13733846.8 155029047.6 15794098.2 15050846.8 835371.3 8435042.1 0 696187.3 5089617.9 0 15927505.8 9469718.6 9097345.6 7385583.4 5391323.5 3967556.1 572372.3 0 0 5335986.1 5381062.6 0 0 1827160.4 21986326.2 18711260.8 2945959.5 6276350.8 0 15759656.3 0 0 2961880.4 3652503.5 961720.4 228335.1 0 0 16310551.6 2050698.1 7816607.7 0 0 0 4732220.7 14847612.7 13304575.1 7800907.4 6896230.1 365.1055_88.3 C00208 Justicidin B M+H Unique InChIKey=GUBGYTABKSRVRQ-DKBJLJRDSA-N 365.1055 88.3 1 365.136_290.8 0 0 7832200.7 9799717.1 5298596.7 0 0 0 0 1511190.4 0 0 1860987.5 0 0 0 8505083.6 0 0 5995172.2 7416783.8 2578899.2 0 2603068.1 0 1294792.6 12345664 0 0 5527740 0 5846571.7 1718917 0 2075780.1 3630069.9 5954405.4 0 0 0 0 0 0 5212665.2 0 0 0 0 4024143.3 3587687.9 5697406.8 3898654.7 0 8241144.5 0 4576477.2 2288224.3 7489272.7 2778150 3267553.7 1866350.1 3881399.2 3520980.4 1375314.2 5260387.3 0 5364878.7 2373954.5 1987438.5 12562360.4 2211980.2 2990358.4 0 0 0 4954201.4 6937673.3 4668907.1 0 2262735.4 1992953.5 1693467.8 8894003.6 5026631.9 0 2346702.2 11738014.8 1542300 0 5572296.8 5461436.6 4161888.9 2941646.8 5280778.9 8661451 0 0 8821080.5 8273383.4 0 0 0 0 6734528.2 3205480.8 7175073.5 8913512.1 8455821.2 3409328.8 4856516.9 3217132.6 7278582.6 0 0 0 4489216.1 0 3075263.3 0 1651020.4 0 2669491 0 0 5642236.8 0 6864145.3 0 4079022.7 7269574.2 0 1879683.2 0 0 0 0 3974174.9 12736762.8 5400336.2 2349751.1 0 6674777.9 7705736.5 5306785.7 1478165.2 5316534.3 896414 0 12905767.5 8512084.1 6695222 0 5195729.8 0 2836684.5 0 2113907.3 4591810.8 274043.5 2593576 3015538.8 2856707.8 4021027.5 0 4718031.6 0 0 0 0 8468246.9 5410920.2 5371770.6 0 0 0 0 0 7569225.3 1435610.2 5564178 5294621.4 0 0 3340434.3 0 9765535.2 6064741.9 0 0 3569175.3 0 10913634.6 0 3927033.7 0 4188678.1 0 11174417 0 9669012.8 0 8432322.8 0 0 0 0 4748160.9 4958136 0 9265906.5 0 2787612.5 6600444 4293933.7 0 6018397.9 0 0 0 6464761 5572301.5 4773201.8 0 0 0 0 0 0 4525946.3 0 0 0 0 2916269.1 10895050.9 0 0 0 0 2418322.6 0 0 2986225.4 7911973.2 0 5659793.3 0 365.136_290.8 C10557;C14750;C14751;C14754;C17765;C17845 Dihydroanhydropodorhizol;Yatein;(-)-Yatein;(3R4R)-4-(13-Benzodioxol-5-ylmethyl)-3-(345-trimethoxybenzyl)dihydrofuran-2(3H)-one;alpha-Zearalenol;trans-Zearalenol;beta-Zearalenol;beta-trans-Zearalenol;Zearalanone;(S)-Zearalanone;Licoricone;()-Aschantin M+H-2H2O;M+2Na-H;M+2Na-H;M+2Na-H;M+H-H2O;M+H-2H2O Multiple NA;InChIKey=FPQFYIAXQDXNOR-GWCUECQRNA-N;InChIKey=FPQFYIAXQDXNOR-BTMLKLFTNA-N;NA;InChIKey=GGWMNTNDTRKETA-UHFFFAOYSA-N;NA 365.136 290.8 4;4;4;4;4;4 365.136_82.9 10830810 7229488 6103623.5 5629977.1 7929845.8 6768426.4 5873671.7 5929580.4 6557293.4 5479312.2 7278317 8930620.6 7123079.5 8356635 7134677.9 3663824.9 6793453.9 6805808.9 6799466.8 8688699.4 8251019.1 8565845.7 6851616.6 6975745.9 7415864.3 4263015 5595959.6 7911924.3 7138306.9 4180650.1 8504752.6 5708115.6 6618095.9 6292241.7 8280924.2 9377724.9 6900193.7 7234145.9 9249350.6 7035113.6 5612202.7 5051735.7 5987908.2 6146365.3 5501277 3091209.1 7297973.5 7180728.5 4581716.6 4618387.8 5552903.4 2914879.9 5234615.9 5568964.2 6801736.5 6194145.7 7807655.4 6898619.7 6077200 4393846.8 8001181 6500640.7 4616175.7 6579266.9 5253156 8360606.1 7081820.2 8674668.5 8555527.5 6750415.7 6002671.3 6515109.8 8042196.3 5034367 6141464.9 5552885.6 7398758.6 3110528.6 5292859.3 6895309.8 8596881.2 5066728.8 5967648.8 7318226.4 7558357.5 6169255.5 7618649.2 8537992.6 5923910.2 7423342.6 6996909.6 7436542.5 2687899.5 5819631.6 8762612.1 9012161.9 8651586.7 5038582 6091768.3 4793244.3 6116668.1 6379082.7 6195169.3 5926336.3 7167079.7 8200413.3 6602875.7 3547221.4 7793689.6 4697319.2 8511691.4 8986341.4 7190228.4 6384948.8 3889279.9 6785620.5 5297589.1 8430169 5133136.6 7867984.9 4558092.6 6789148.9 8272037.6 6569696.7 8200380.6 5948652.1 5232967 3748635.4 7362029.7 8849622.3 6537897.5 6520989.6 5562847.9 6961764.8 5318832.7 8497807.1 6864081 7132554.2 5533756.6 9350690.5 8703707.9 4872107.6 7128396.3 8735156.2 6989589.9 8470600.5 6517818.7 4896698.7 3827520.3 5615950.3 2967762.5 5830775.2 5745167.1 8176247.2 5291877.1 5264252.7 5254817.2 5103496.8 7943780.6 8201758.4 5636881.9 3915775.5 7022256.2 8457067.9 4271854.8 5579890.5 6955178 8472701.9 6887735.1 6630507.5 6524085.7 6646125.8 4667569 6403204.3 6092851.9 6595834.2 5898341.6 8482982 8061808.2 4838954.6 5988375.8 8721913.7 8194020.4 8579911.1 8846225.4 6280041.3 8480664.8 8450299 8745439.3 7055252 8654053 6985492.2 8969141.1 8448510.5 6288866 6873335.9 4865105.5 5401268 3979854.5 5662560.5 2974083.6 4678068.6 8679814 8083573.4 4860361.4 9414860 7218446.9 7061183.8 7625926 8469545.7 8149550.1 7691099.4 5925001.6 5733888.8 6782756.2 6718257.4 8088325 7772850.1 7997042.1 8008154.6 8123086.6 5122933.1 6398826.2 5767050.4 4921571.1 6153500.5 6774902.2 6523929.3 7678459.5 5753191.5 7564339.3 5147056.6 7587363.4 7631703.1 5071266.7 7415303.6 7439250.5 7712838.8 4097611.3 7606033.3 7508284 5040384.1 5666985.4 3742857.9 4050730.8 3994860.3 7101616.4 365.136_82.9 C10557;C14750;C14751;C14754;C17765;C17845 Dihydroanhydropodorhizol;Yatein;(-)-Yatein;(3R4R)-4-(13-Benzodioxol-5-ylmethyl)-3-(345-trimethoxybenzyl)dihydrofuran-2(3H)-one;alpha-Zearalenol;trans-Zearalenol;beta-Zearalenol;beta-trans-Zearalenol;Zearalanone;(S)-Zearalanone;Licoricone;()-Aschantin M+H-2H2O;M+2Na-H;M+2Na-H;M+2Na-H;M+H-H2O;M+H-2H2O Multiple NA;InChIKey=FPQFYIAXQDXNOR-GWCUECQRNA-N;InChIKey=FPQFYIAXQDXNOR-BTMLKLFTNA-N;NA;InChIKey=GGWMNTNDTRKETA-UHFFFAOYSA-N;NA 365.136 82.9 4;4;4;4;4;4 365.152_80.6 1857544.5 584756.8 1133999.1 1507516.6 1355805 2092812.9 2618144 1714241.1 2773172.7 0 2254712.5 1740176.6 1979683.5 1733717.7 1692430.9 1845597 2605434.6 926092.5 2071258.8 1402634.3 1277686.3 1689069.9 2018058.5 3264346.6 1801875.5 1588894.4 1573793.9 0 1467347.3 2083809.4 2334899.1 1901783.2 2009592.7 1539853.5 1874201 2146505.2 2849892.1 1499322.7 2397462.6 1335142.1 2038932.4 1357240 1516522.6 2188213.1 1578046.5 2277640.9 1883178.3 2301562.1 1652245 1032189.3 1626339.8 994588.2 912095.5 1252534.8 1600174.7 1485150.9 2446663.5 2036485 1623017.6 2868706.6 1427524.6 2482788.5 1702224.6 2262856.9 3806701.8 1932230.1 2021874.3 2340070.6 1567554 2075260 2047634.3 1446081.5 2380468.7 1818154.7 1487775.7 1136543.8 1863885.5 2975699.7 1874479.1 2156056.4 1615569.4 1434302.1 3532688.9 2028846.4 2033405.9 1773051.7 1555425.4 1824685.4 1891317.6 1708334.5 1499431.8 1537016 900099.7 1970193.5 1806096.4 1774290.5 1436351.3 1312473.7 1123508.8 958056.5 839902.9 1209804.8 1481882 1959987.5 1952669.7 2444509.4 2283029.9 1572525.9 2363451.5 3241938.7 4093411.4 2021086.1 1734461 1667157.5 1985826 1496218.6 2009819 2263713.5 1673205.9 1720395.8 1605553 2619824.4 1648827 1313349.5 1880306.4 900203.3 1713250.1 2021946.5 1553946.5 2063841.1 1727331.7 1148955.5 2073287.5 1819015 1353735.9 1248005.6 1930306.8 0 1802485.6 2010844.2 1993115.8 1037058.3 1444072.3 1801235.8 1844793.5 1531083 1010352.9 778086.1 2329623.9 548774.6 955481.9 283768.9 3284908.5 1282567.9 1659854.3 1457987.3 2084398.3 2131213.3 1736948.9 1653174.1 1255400 2117149.8 1635059.4 1798391.1 1777745.9 1433645.9 1526045.1 1600906.3 1852240.4 2710072 2205439.4 1981992 1674237.2 931216.7 744196.1 2271471 2060970.2 2713429 2088381.2 2324341.6 2823434.2 1375684.7 1705678.9 1887007.7 2389048.4 2130499.4 1928262.1 1719294.5 1447336.2 1420845.4 1751776.3 2081621.9 1493342.9 2263798.6 1289388.7 1670623.7 1333672.8 1502202.4 1240412.6 567835.9 1020375.9 1113852 1902061.4 2695382.8 1908165.1 2340631.7 2675712.2 1986198.1 1894814.3 1703368.1 1385385.3 1677983.4 1108634.2 1951889.4 2454911.3 2367746.3 1732746.3 1730504.5 1975808.1 1710694.3 2388730.6 1674012.1 996235.7 953330 1633794.2 2063102.8 2774768.6 2549922.6 2181032.1 1910525.5 1411428 633207.5 1831079.6 1737645.5 0 1997351.1 1660403.1 2277947.1 1349140.7 1854276 1574319.1 2081512.9 2081246.8 983886.8 837750.8 631838.3 1864082.4 365.152_80.6 C02999 N-Acetylmuramoyl-Ala;N-Acetyl-D-muramoyl-L-alanine M+H Unique InChIKey=ICMUIFDBEVJCQA-DBRPSDITNA-N 365.152 80.6 3 365.2088_25.2 0 5360810.7 0 0 0 0 0 0 0 0 12105587.4 0 0 2912021.1 0 0 0 0 11771026.8 0 0 0 0 24079895.5 0 0 0 2923769.1 0 14560471.6 0 0 15243470.5 0 0 12954632.9 20531583.5 0 0 0 1344340 0 0 0 0 0 0 2178509.4 0 0 5728696.8 4209758.1 0 0 0 0 0 0 0 0 0 8047946.3 0 0 0 0 0 0 0 0 9534246.3 0 0 0 0 0 0 0 0 0 4815347.8 0 0 0 0 0 0 0 0 0 0 9415169.3 0 0 0 0 0 0 0 3721082.8 5866038.6 0 3536350.2 0 0 0 0 0 0 0 0 0 0 0 20962636.5 0 11569347.4 13236673 0 0 0 15380341.1 0 0 0 0 0 0 16215046 0 0 1414075 0 0 0 1504811.4 0 0 0 0 0 0 0 0 0 0 0 0 5533385.6 3397688.5 0 0 0 12670480.4 0 0 0 0 0 0 0 0 17290828 0 23073865.4 0 0 0 11876690.2 0 0 0 0 0 0 20671989.5 19718379.3 0 0 0 2730214.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4189524.9 1975952.4 0 0 0 0 0 0 0 0 0 13050924.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17994356.2 0 0 0 0 0 0 0 0 0 0 0 15619199 0 0 0 0 0 0 3702128.9 0 365.2088_25.2 C15172;C15380 6alpha-Fluoro-11beta17-dihydroxypregn-4-ene-320-dione;6alpha-Fluoro-11beta17-dihydroxyprogesterone;9-Fluoro-11beta16alpha-dihydroxypregn-4-ene-320-dione M+H;M+H Multiple NA;NA 365.2088 25.2 3;3 365.2317_31.9 1492209.7 0 957699.7 192056.5 1929632.3 1992190.5 0 1160447.3 1486101.1 2552661.4 0 0 1066589.1 0 1329325 2060885.2 566059.8 1571398.9 0 324414 1959385.4 1156082.5 0 0 1560039.2 91519.8 6496232.1 1112819.1 1262780.4 0 2340600.4 2024513.2 0 2449407 0 0 0 2084046 936454 2059405.8 1843467.7 535390.2 1975489.3 0 1643439.7 1660872.4 1571618.7 1095642 0 624310.1 0 0 6267866.2 0 1279092.1 1547457.1 1202003 1392294.5 0 1214616.5 675797 0 1367266.5 1139350 1363171.3 2111210.8 1289556.1 1585924.4 1318803.2 3463727.7 0 1150717.8 1219383.4 813371.5 2701785.9 0 0 982987.8 776278.4 1111994.9 969880.1 1343664.9 6097729.4 1221433.8 1436555.3 840101.6 1203668.5 958266.8 0 0 1692274.4 1093721.1 734080.6 1500706.6 1433361 904416.2 943261.4 556925.1 0 0 0 1576870.6 8328597.8 1528026 1648670.4 1095845 1290574.2 847618.2 1500066.5 2300726.6 1510218.8 1188329.8 1045437.1 1602682.3 988983.4 0 1077879.4 0 1056956.1 0 964506.6 0 1465731.5 1181273.9 1730848.4 0 0 1298092.9 1325939.1 1599241.5 1326734 2973859.8 0 1571306.4 842221.4 1284401.9 971342.1 0 0 1553300.9 1844297.1 0 0 1403801.1 1949268.4 0 0 0 0 0 0 695092.1 3748956.2 0 0 0 0 733343.4 2847302.9 787736.1 1554210.8 1110954.6 0 175475.8 0 0 0 783571.1 0 0 0 2160798.2 1002047.7 0 0 451606.8 0 1469942.2 221770.3 0 3696103.9 1510414.2 1041847 955194.9 1239464.9 1546654 1653131.6 2080157.7 2255777.2 0 354984.7 0 2507573 320146.7 2630053.9 0 0 0 2711025.8 0 0 0 1859127.4 2715382.7 1647671.7 1176406.9 542519.1 0 1436633.4 0 1154622.6 2070405.4 1071384.5 1396207 869331 721318 2987812.4 1177388.5 646046.4 605139.9 3160659.1 806367.6 0 0 4658743.6 1567622.3 0 226130.6 3435353.4 3096385.5 1280303.5 2302620 189156.6 2365695.5 0 840068.3 223276.4 734392.8 0 0 2365517.1 1796832.6 1701626.7 1214955.6 0 3154377.4 901641.1 365.2317_31.9 C05470;C05471;C05474;C05489 Tetrahydrocortisone;Urocortisone;11beta17alpha21-Trihydroxy-5beta-pregnane-320-dione;5beta-Pregnane-11beta17alpha21-triol-320-dione;3alpha11beta21-Trihydroxy-20-oxo-5beta-pregnan-18-al;11beta17alpha21-Trihydroxypregnenolone M+H;M+H;M+H;M+H Multiple NA;InChIKey=ACSFOIGNUQUIGE-AIPUTVCKSA-N;InChIKey=YWTDWORQGPLRLL-NDCWLUSSSA-N;InChIKey=HAFVWTUQBYRPOB-QGGNSXJXSA-N 365.2317 31.9 3;3;3;3 365.2989_37.7 9391927.6 5096493.9 2007139.1 3220453.1 4781071.8 7028946.3 6138695.8 6054134.7 6266662.8 10150472.1 0 8155888 2182370.9 8006796.8 6163679.1 7304571.6 10087153.5 6037805 0 7347380.5 9343769.8 8848866.7 8407359 0 4175921.9 3984239.6 4358701.1 0 6033254.8 5997903.2 12060029.3 2638220.7 0 2559979.9 0 0 0 9246384 0 15794793.2 1671105 6693590.7 10832937.6 8514978 17009016.5 0 6718533.5 5918191.2 3315744.6 5261265.6 0 4038747.8 1052614.4 5066920 10308167.6 5821340.5 5048718.5 4604146.4 6123504.4 5659639 12510081.8 0 8215972.6 5863041.8 3241745 5350130.9 11673457 2205424 7897409.4 9396963.8 0 11421284 10628913.3 5547404.8 871181.9 8414199.9 6375441.5 8340382.6 6846506.1 15533171.4 0 9467215.7 4912572.8 8284699.2 4522186.4 9371692.6 7086469.5 8774070.5 7893380.9 8553367.9 11781099.5 0 9118349.5 3470044.7 3827620.5 3978594.1 3369376.2 3021782.2 0 0 0 0 0 5774320.5 6435667.7 5793989.8 0 4578976.3 2572733.9 5008329 11044926 9170281.8 9293534.4 5539803 0 11844206.9 0 0 8652949.3 7571520.3 3134496.2 0 11375455.1 2286851.9 4349940.1 4375955.6 0 6809285.5 6085951.4 16381362.6 10288352.4 0 12283438.1 10452886.3 5474324.4 0 8200834.9 0 7391112.9 4581088.9 9697066.9 6401788.1 5119742.9 7184016 5482797.3 8336835.4 4069608.1 3116819.7 8455262.7 8112313.9 8061769.7 2986395.3 7195181.9 0 15616412.9 8586846.3 4909111.9 4717881.2 12047244 7350489.2 5161082.4 7582901.6 0 3918173.9 0 10884792.9 4679655.3 6639599.5 0 5872031.3 8948100.1 9649017.8 7458607 4801881.8 6343355.5 0 0 6452116.8 2779315 15671639.4 5002601.4 3077689.7 4818631.6 3703538.2 9725785.2 4106688.4 8419040.3 7416845.9 7690741.5 5785333.9 0 8546234.1 11830384 8511590.9 10844926.2 9434127.4 3601672.3 1718154.3 0 3411516.6 4865722.9 3046088.3 7582283.4 8436881.1 9316041.6 6854481.5 5816257.9 9070709.7 5714821.8 0 0 5365966.2 10479708 6703240 3337282.9 3569093.2 7153326.9 5989549.7 6760445.1 8780928.7 3365299.7 13007788.2 4588973.7 5226059.6 9897221.6 9953713.2 0 6668280.1 7194982.6 13478279.6 5651600.8 20955011 6138374.6 6688693.9 1390243.5 4693405.6 10141090.7 8269398.3 0 6423452.2 12398622.9 4280807.1 7230632.2 2944376.3 5769549.9 0 6261438.8 365.2989_37.7 - - - - - 365.2989 37.7 4 365.3189_26.7 9271597.4 11963476.7 15877225.8 18989942 0 0 0 0 0 0 47351485 0 0 0 0 0 0 0 30953860.4 0 0 0 0 32727807.5 0 17563472.4 16165152.3 17320000.5 0 41377806.1 0 0 128418722.5 0 0 112988900.5 31729240.2 0 0 0 0 0 0 0 0 0 0 0 16230973.4 11826309.6 13369966.2 1917031.5 23821574.5 49561540.2 0 0 0 0 0 0 0 32809458.5 0 0 0 0 0 0 0 0 35598026.6 0 0 0 63825151.1 44407882.8 0 0 0 0 7884273.7 0 0 0 0 0 0 0 0 0 0 14229760.4 0 0 0 0 0 25177518.3 24690394.9 5053156.7 2362919.7 9242093.6 43663279.8 0 0 0 0 0 0 0 0 0 0 0 49006398.8 0 42148920.2 67484175.5 0 0 0 70974657.4 0 17200046.8 0 0 0 0 28714245.5 0 0 23831571.8 0 0 0 10845342.6 0 0 0 0 0 0 0 0 0 0 0 0 135841.3 3642352.3 34562524.3 2517254.1 0 13087115.2 0 0 0 0 0 0 0 0 55361238.7 0 24401628.3 0 0 0 39392299.6 0 0 0 0 33613955 10090453.3 10595930.7 76496618.6 0 0 0 6322471.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 70131506.6 1612464.1 8414307.4 1490793.7 31563967 10015444.3 0 0 0 0 0 0 0 44012943.9 0 0 0 0 0 0 0 0 0 0 0 0 39305819.3 21040762.9 0 0 52902997.7 0 0 0 0 0 0 0 0 0 0 0 75633442.6 0 0 0 0 34710087.6 21635022 2129496.8 0 365.3189_26.7 C05107;C15357 7-Dehydrodesmosterol;Cholesta-5724-triene-3beta-ol;Cholesta-35-dien-7-one M+H-H2O;M+H-H2O Multiple InChIKey=RUSSPKPUXDSHNC-DDPQNLDTSA-N;NA 365.3189 26.7 2;2 365.9068_51.7 0 4519042.2 0 4325044.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3629189.3 4762484.8 1180049.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2728414 0 0 0 2163050.1 0 3115361.1 1521556.7 1506123.6 1820291.2 5188142 0 0 0 0 0 0 3506543.6 0 0 0 15623546.3 0 0 0 0 3784418.5 0 0 0 0 926249.3 0 1146339.1 0 0 0 0 6032197.5 4589570.7 0 0 0 0 1500671.1 0 0 0 0 0 0 0 0 0 2387068.9 1871960.9 2216091.5 13576292.7 1138170.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6964286.2 0 0 0 0 0 0 0 0 0 0 0 0 1201164.8 0 0 2567544.9 0 0 3137895.3 1975200.1 6612964.4 2666940.4 0 0 0 0 0 0 0 0 0 2770192.6 0 4102660.4 0 0 0 11977717.5 0 0 0 0 0 0 0 811508 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1937647 0 0 0 0 1319885.5 0 2023171.7 2202944.9 1484269.9 1899240.2 0 0 0 0 0 0 0 0 0 0 1985899.9 0 0 0 0 0 0 0 0 1485644 0 0 0 11797828.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2043038.8 0 365.9068_51.7 - - - - - 365.9068 51.7 4 365.9732_50.2 3414591.2 2683200.2 3615473.6 3106111.5 2192708.4 2505190.7 1969439.1 4275210.4 6073253.7 2342430.4 1875501.1 6212020.3 4446771.1 2759047.8 1764266.7 2102996.1 2402097.2 3380538.3 2568511.6 2552884 2176450.3 2567068.6 1797120.7 5448241.2 2328614.1 3523574 3343813.5 4414787.9 3140822.2 2175974.8 2218783.2 2945930.1 2900899.6 1992060.4 2557749.7 2400223.8 3548157.5 2747637.3 2879633 2622149.9 1907526.5 3840343.3 3289642.2 0 1631865.8 3066632.9 2784446.7 2540318.7 2475396.4 2995814.9 2879500.6 2361936.4 1478291.6 0 2310825.3 2004941.5 3120312.1 2918021.8 3337479.2 3338434.1 2379071.9 2100243.3 1411802 2993459.4 3203334.7 942943.7 2932349.6 3266509.2 4299788.9 3241438.2 2709286 3380716.7 2086946.8 3393391.4 4239323.8 3786243.6 1450289.8 1916672.3 2640976.3 3285726.3 2018038.7 2291227.7 0 1440695.4 3867531.3 3195456.5 2794286.7 0 0 3342466.7 4146831.3 2026833 4276484.1 4146352.3 6358148.1 2574043.3 3026694.7 3560483.9 3228530.7 2908412.7 1753732.8 1782593.4 2347996.8 1877371.7 1969704.6 3498821.3 2893873.8 0 3008574.4 3559557.2 2865588.1 2308498.7 3800492 2917874.1 2728740.2 3580378.7 3155282.2 3361678.8 2002070 2478979.1 2236318.2 3859784.6 2783060.5 0 3433319.4 2002708.1 4134658.2 3234075.5 2536317.7 3764450.8 2541500.1 3569855.4 3502372.7 3711578.3 3101279.3 1680042.9 2437022.6 0 3022192.8 2375251.4 4652535.5 2600177.6 4183499 2458539.5 2932316.3 3853255.7 4407572 2372486.7 535634.6 2490990 3334988.1 2289255.8 2328649.9 2113327.8 0 3302410.8 1718438.6 3238292.7 0 2051408.9 2366844.8 4833099.7 2750102.5 2443350.5 2707546.2 0 2917553.2 2028260.8 2815236.3 2718234.5 2187182.5 4609288.6 3462996.4 4143478.4 3539767 2509158.8 2393592.7 2743103.6 2608785.3 0 2311976.6 2734638.5 2710764.7 2394410.2 2991457.2 2920226.3 3227289.4 7261626 2706320.4 4151843.4 2806489.8 1846679 4105499.3 4337723.4 3196794.8 2968821 2849348.1 4058366.6 1578004.3 2360252.4 2243519.2 2535551.4 2744366.7 3259019.7 2645636.8 3274888.1 2380281.8 3174331.9 3449542.3 2932195.6 3894720.2 2311298.9 0 3810162.8 2395665.7 2714216.5 3185304.4 2912774.9 2741269.3 2115819.8 2553063.2 2222381.6 6596894 0 2866797.8 2000990.7 2842304.7 2407438.2 2623593 0 2125420.5 5980384.8 1908904.2 2230177.6 0 5446667.5 2335629.6 2361995.1 2234805.1 2364370.8 3249110.7 3799946.1 2820251 3875972 2013433.8 4228063.8 2224257.3 365.9732_50.2 C19024 Chlorfenson M+ACN+Na Unique NA 365.9732 50.2 4 365.9865_46.3 0 0 0 0 6319374.9 1926330.6 0 11508995.3 9728771.2 8065720.6 0 0 0 11102497 5332693.1 0 8574423.4 10878026.1 9437945.9 4626672.1 1078668.3 16085875.5 7780804.8 3759129 1924060 0 0 0 18090025.6 3143375.4 976513.7 9499365 8219136.7 4758386.2 18374226.5 9228972.7 4238818.7 22926396.5 7114855 0 10259742.1 0 11150640.5 5859590 5087884.7 18720031.5 13752657.2 16651131.3 809516.1 7193029.4 0 1314359 0 0 2482855.2 7198702.1 0 6725198.6 5991603.9 7050617.3 8892407.3 5225478.1 9196085.6 7437840.7 16616229.6 6036967.1 7379706.4 5603258.8 18890847.4 15954038.3 7212296.5 23182627.7 4986024.9 14537459.1 3214848.1 2534925.5 9280946.4 4210204.7 8549598.5 3511824.9 4786681.6 8001711.5 4256519.5 12842806.4 3504825.8 5822469.9 12484585.4 30663212.9 6704384.7 6777186.3 14462992.2 5450879.1 7983060.1 6813069.4 0 4673677.9 15449529.7 0 5466053.4 0 0 698636.7 0 11811250.6 8295578.6 7293110.6 5553702.9 8371735 11535509.4 4427448.4 9043021.3 4536623.4 4374848.2 11082132.2 10395172.2 21403305.3 3463325.3 14903369.7 8602936.5 10952424.5 9961303.2 4175262.3 9212043.1 0 3141938.1 18106083.6 4115661.2 3077318.1 10420473.6 4277006.7 4156636.8 13314486.4 7081024.1 11208124.5 10909650.4 18170474.7 8152060 0 11102153.7 12637839.9 4426909 10612324.2 16575709.7 20856274.1 12507040.5 29753690.7 1547246.8 1224598 0 0 12817565.7 8444448.7 10015737.8 3884025.2 11230059.6 13806408.7 9734760.7 2457573 0 12788891.4 3655845.3 0 2462816.5 24877154.2 3230744.4 4467919.7 23791024.9 4586076 10024273.3 1693638.4 4688456.7 1747635.6 10231195.9 0 0 3461017.4 7650109.5 15887065 10059864 5770887.7 14861515.4 5890552.4 10226220.4 5012912.3 11835628 18125599.3 12247749.8 4703570.8 6661459 19390511.3 2893037.8 4297528.3 15984110.6 10444440.4 3621909.8 5821459.8 3657387.8 4019435.1 0 8147445.4 2863484.2 0 7598258.7 16675249.9 4387534.8 9070187.1 4277747.1 4787150.7 11861012.8 5717134.2 19657590.6 9895677.2 7146796.2 17240929.3 7077012.1 14023875.7 6491971.3 24708740.6 3104167.2 2165955 9202912.2 4490718 0 0 4637155.8 4754473.6 8987284.9 4488863.8 19308474.8 15379512.6 7758356.4 4253503 18112069.7 17999443.4 0 5597733.1 5234579.3 5117440 2114490.6 8104479.9 5407698.6 21609247.6 4956383.6 0 0 0 6970030 365.9865_46.3 - - - - - 365.9865 46.3 4 365.9953_17.2 0 456034.7 476385 491664.1 449853 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6625175.3 2709962 511318.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 390516.4 0 1177809 3092141.6 357993.6 572927.8 39032 735131.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1465346.2 0 5360845 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4090680 0 2585752.7 1203405.2 373481 2141617.5 5298281.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 68932.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240485.6 329463.8 2018749.5 632164.7 781335.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 867897.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 550242.9 441580.6 601498.7 211655.5 250500.8 4916132.7 3240014.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195846.6 5333095.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117768.5 0 2443040.1 0 365.9953_17.2 - - - - - 365.9953 17.2 4 366.0125_59.8 0 2850383.8 1964615.9 6218145.5 1957573.6 0 14167647.9 9720073.4 0 1573756.2 1910288.6 980890.8 3039056.5 0 0 1577437.9 12731545.4 0 1325596 2458183.7 1868510 13578443.9 0 0 0 11668334.8 1731314.2 1231269 0 0 0 0 7092011.1 10474777.4 0 0 0 0 0 1141663.1 0 6614335.4 0 15519803.8 6706413.8 0 0 0 1362706.2 0 2450296.6 2262500.8 4438785.3 1386914.5 2738047.5 1843219.7 0 5106381.2 0 0 2196295.8 3129332.1 0 13512714.7 19660613.2 0 0 0 0 11607777.6 3736060.6 0 0 0 2306475.5 1394283.5 0 1226461.7 0 0 0 12917076.4 0 9656977 0 1285811.1 0 0 0 0 0 0 0 0 0 1450510.6 0 812946.2 0 1606736.1 7412865.2 1563648.6 0 0 16946276.2 0 797241.7 1800447.4 0 5009508.8 7057559.4 8371055.6 0 11555527.9 0 0 5909812.1 16109928.5 1548721 13343533.2 0 0 0 0 1290518.8 0 0 981631.1 0 954764.9 1341340.7 0 6130553.5 0 3535160.2 0 0 0 0 14670600.9 0 9265098.3 0 12820617.9 1439910.6 19523788.9 1481060 1302946.4 1450293.1 672886.3 967771.8 0 0 0 1441167.9 0 0 0 6937522.3 0 0 0 0 0 1578574.7 0 0 612971.1 0 8549286.8 6812159.2 0 0 0 0 1931194.4 9440344.1 16251473.7 0 0 18319833.4 12550198.3 0 2285000.2 925759.7 0 0 0 9717740.6 0 3315898.2 15594603.1 0 1348637.8 0 0 1424341.4 2401176.8 0 16217809.3 10561905.2 167664.3 389442.6 7518108.6 1131889.4 0 0 0 7986883.3 0 0 0 9199856.7 0 1141839.3 14776337 0 18063180.1 1366979.6 3240588.1 0 12817246 0 0 0 3839149.5 0 1329344.1 0 0 10257816.4 771465.9 0 0 0 566191.6 0 1266897.8 0 5249572.1 737709.2 0 0 0 0 0 0 366.0125_59.8 - - - - - 366.0125 59.8 4 366.0229_61 2336714.4 3670370.8 2574227.4 4265700 0 0 8821165.5 2081140 7510628.3 14354123.5 2718882.2 2109317.4 3334800.1 0 960055.6 8316318.3 0 0 629641.5 14177469.5 6889557.7 0 8629454 2733463.2 760502.4 4731839 9884011.7 11837346.4 0 1295198.6 4097709 0 3509844.1 5410416.5 0 3829440.3 0 0 2459593.5 5038156.8 0 0 0 0 2715537.6 0 0 9648302.2 3750819.4 2578431.6 4540452 6050334.9 4417328.7 4531055.1 2232316.1 1792750 4596773.6 4383390.8 0 3753681.5 2817282 2210426.8 4180985 3595557.5 0 3288013.3 3482485.3 3268696.5 0 10673595.1 0 0 0 14632968.9 4087164.3 6832649.6 2048373.3 2372149.1 2043141.4 4186613.2 1701073.1 3910391.2 23650503.7 3844189.6 0 8319602.1 0 0 3955709.8 0 0 2680384.5 0 2096030.5 0 2496807.3 4672468.3 3207926.2 3416546.4 4021692.1 3645946.7 3186741.6 4775633.1 3808387.6 3485048.5 5946453.8 2599838.8 3981457.5 0 2742317 0 2868064.3 2922732.9 11910879.5 0 14369728.4 3100192.2 2976992.8 6333169.9 3028547 0 0 0 3539235.3 2742767.8 13055633.1 5007786.6 2188887.5 0 2596977.6 5489196 10225808.6 0 0 0 0 3535043.8 0 5232466.1 0 0 5509030.2 23509269.3 0 3554762.6 0 4489971.8 3930356 4112120.6 3808520 3653658.5 0 0 2471821.8 0 2119753.5 0 0 0 0 0 0 0 22799894.5 3970679.8 13313060.1 0 3234540.2 5314772.9 0 3577403.3 0 5358893.8 3955916.3 1604419.2 1637479.8 1853121.4 3120341.1 0 5688892.6 0 2621248 10997073.7 743345.7 6566736.7 9436022.4 0 8707077.9 3655372.6 0 3646012.8 4883394.1 3882142.6 6862913.6 8528359.2 0 3089242.9 2561154.9 2574589 3012183.1 2658412.3 1978506.7 4369634 0 1546135.4 1658592.5 3860588.9 3733539.4 8314650.9 2778716.1 18100094.3 1131777.6 5463860.4 0 2712613.9 0 0 0 3414483.6 0 6989051.8 2611214 5337439.4 0 1601668.8 4512853.2 0 2106863.1 15649745.7 5509070.5 2086541.2 11956612.3 13322504.8 14043490.7 0 4211264.5 2111803.9 5355852.5 1480158.3 7883549 5563049.7 0 7600037 1869847 1678270.8 2616087.1 1911870.1 366.0229_61 C04187;C10788;C18888 5-Methyldeoxycytidine diphosphate;Ellagic acid;Prothioconazole M+H-2H2O;M+ACN+Na;M+Na Multiple NA;InChIKey=AFSDNFLWKVMVRB-UHFFFAOYSA-N;NA 366.0229 61 4;4;4 366.0426_64 3810093.3 0 0 0 87809.2 0 3791075.6 0 0 0 0 0 0 5823332.4 0 3571321.4 0 0 0 5885581.7 5748567.9 0 0 0 2163155.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380566.6 0 0 0 2859358.6 0 0 0 0 0 0 0 0 0 1372069.4 1549699.6 0 0 0 0 0 0 0 1199475.7 0 0 1496636.5 0 0 0 0 0 0 0 0 0 1317631 0 0 0 3323833.5 0 0 1392452.7 0 6925788.1 0 0 0 0 0 1504988.2 0 0 0 0 1486255.5 0 0 0 0 0 0 0 574317.3 0 0 0 0 0 0 0 0 0 0 0 2200793.2 0 5580185.2 0 0 0 0 0 0 0 0 3782418.7 0 0 4820999.6 0 0 0 0 0 0 0 0 0 0 5845858.9 0 0 0 0 0 3770703.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4667761.8 0 4592373.1 0 0 2115539 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6186479.7 0 0 2801451.8 2702334.2 4381050.1 0 0 1410776.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9227261.2 0 0 0 2492473.5 0 0 1083596.9 0 4116682.1 0 0 0 0 0 0 366.0426_64 C03495;C10961;C11065;C14700;C17722;C18826;C20775 Deoxy-5-methylcytidylate;5-Methyldeoxycytidine 5-phosphate;Triasulfuron;Nitrofen;2-Chloro-112-trifluoroethyl ethyl ether;Ethoxyflurane;Narcobarbital;Dithiopyr;beta-Citryl-L-glutamate;beta-Citrylglutamate M+2Na-H;M+H-2H2O;M+2ACN+H;2M+ACN+H;M+ACN+Na;M+H-2H2O;M+2Na-H Multiple NA;NA;InChIKey=XITQUSLLOSKDTB-UHFFFAOYSA-N;NA;NA;NA;NA 366.0426 64 4;4;4;4;4;4;4 366.0578_46.1 13059956.2 768775.2 9775345.2 8467196.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6751188.3 7796660.8 9613725 0 7368999.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6492856.9 11974841.1 0 3026241.2 13362713 13603569.2 1276787.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1814853 9559468.1 11187229.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8384746.5 7950502.3 2549415.9 2208768 7840647.3 9190680.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8007105.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14028762.8 13636424.2 4525454.1 2253002.2 12405429.8 3483835.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10502727.9 11271830.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12090638.8 8507156.2 1135330.9 2145965.5 9145883.9 9296257.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10260649.2 10035657.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3455324.8 4405454.1 805104.9 10522333.8 366.0578_46.1 C00389;C01269;C02806;C03662;C06969;C08577;C10068;C10072;C10078;C10079;C10105;C10177;C10192;C15031 Quercetin;33457-Pentahydroxyflavone;35734-Pentahydroxyflavone;5-O-(1-Carboxyvinyl)-3-phosphoshikimate;O5-(1-Carboxyvinyl)-3-phosphoshikimate;8-Hydroxykaempferol;2-Hydroxypseudobaptigenin;Dorzolamide;Bracteatin;6-Hydroxykaempferol;6-Hydroxyluteolin;56734-Pentahydroxyflavone;Hypolaetin;8-Hydroxyluteolin;Isoetin;57245-Pentahydroxyflavone;Morin;35724-Pentahydroxyflavone;CINatural Yellow 8;Robinetin;5-Deoxymyricetin;Tricetin;57345-Pentahydroxyflavone;2-(4-Hydroxyphenyl)-5678-tetrahydroxy-4H-1-benzopyran-4-one;56784-Pentahydroxyflavone;Nortangeretin M+ACN+Na;M+ACN+H;M+ACN+Na;M+ACN+Na;M+ACN+H;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple InChIKey=REFJWTPEDVJJIY-UHFFFAOYSA-N;NA;NA;NA;InChIKey=IAVUPMFITXYVAF-XPUUQOCRSA-N;NA;NA;InChIKey=VYAKIUWQLHRZGK-UHFFFAOYSA-N;NA;NA;InChIKey=YXOLAZRVSSWPPT-UHFFFAOYSA-N;NA;InChIKey=ARSRJFRKVXALTF-UHFFFAOYSA-N;NA 366.0578 46.1 4;4;4;4;4;4;4;4;4;4;4;4;4;4 366.0748_70.8 6946966 6323197.4 3705421 4833072.4 6971378.2 1703958.6 0 2047788.1 1811568.2 5456378 4600489.4 2034531.4 2657729.4 1730207.6 2086659.9 1546956.6 2259260.1 3110207.3 2855149.2 1773944 0 1606065.9 0 5252696.8 2325382 3924963.1 3772109.5 7543114.2 2472370.7 4691607.5 2720848.1 3230723.7 2780793.1 1916623.3 2168191.9 3378647.5 2576916.9 1844141.3 4487605 2244780.5 0 1571627.4 0 2754692.5 3155126.5 3539484.3 3548134.4 3192307.8 3143859.7 3100020.9 9133816.8 6773570 4717249.7 3763752.2 3282354.1 2533379.5 1234169.4 0 4017501.5 5219920.4 4128321.9 8239164.9 3448484.5 4896428.9 5735111.8 3262942.5 2281105.8 3149732.5 6787395 5438393.1 5591357.4 1629011.6 870091.7 1133321.2 4992367.7 1850076.3 2943527.6 4050374.9 4837374.5 4087564.6 6691369.5 5991641.8 7383690.4 2948861.8 2950454.4 3841419.7 2067255.7 4752059.1 2298688.6 2200237.5 2639960.4 3825824.7 0 1593019 1903767 2208439.2 2118108.7 2434696.7 3216353.2 4178206.8 7649306.1 4076948.7 2758181.2 3748723.1 3609655.2 4233696.1 4491481.1 2907376.7 3401260.9 5903975.4 3912036 5055035.7 3064434.4 1842888.3 8832946.2 0 3078797.1 1968642.3 2110387.9 1473932.9 1381524.7 6055346.5 2273573.3 3634941.6 2331009.9 2868299.2 1683161.7 2195784.7 4216188.9 2193966.2 0 4043232.8 2437218.6 2325831.3 837667.9 4400200.8 2462328.3 0 2629315.1 4169209.5 3025915.6 0 3554808.1 1777662.4 3014310.8 5043698.3 4717115.9 5106340.2 8426462.7 5568900.5 8909149.3 0 1739259 0 2895247.7 0 0 2951262.1 0 0 0 0 3436813.4 0 2257798.8 1924136.3 0 0 0 2252030.7 2134044.4 1768215.3 0 4612497.1 7411802.7 4300493 6167302 3474167.3 1931117.5 3336956.4 3909379.6 1130936 0 2502657.4 5143256 2852973.5 2354667.6 3882299.9 5608978.5 2049796.9 0 3613120.2 2654398.7 4727948.7 0 1542328.7 3792336.9 2205127.3 4743925.7 6299999.1 2622056.3 2748283.7 3379013.2 2735581.5 4102567.7 4763945.1 3406419.5 3484292.5 1961314.4 7028956.6 3700998.5 2142555.8 3497657.9 2481512.1 5869482.7 5897855.9 2212945.3 4407226.7 1449083.2 2318190.8 4645331.2 3508424.1 3581817.9 6105121.9 5324588.7 3374125.6 6581942.3 3999198.5 0 3824327.2 2585519.3 0 0 503824.8 0 783672.9 59007.2 5680501.5 5061838.8 397244.1 0 0 0 2871367.6 4001352.3 3551157.1 2123965.6 366.0748_70.8 C04628 Coenzyme B;N-(7-Mercaptoheptanoyl)threonine 3-O-phosphate;N-(7-Mercaptoheptanoyl)threonine O3-phosphate;HTP M+Na Unique NA 366.0748 70.8 2 366.1089_85.4 0 0 1798285.6 1490238.7 1039257.5 1242094.5 0 0 1053235.2 48476828.4 1143529.6 0 1147575.8 0 0 1015816.3 1038315.6 2287482.8 1087552.5 1149271.4 2428722.4 0 0 0 923156.2 1182995 1043302.2 1079145.1 1236455.5 0 2660129.6 0 976790.2 0 2442681.5 1143601.2 2148972.2 998955.5 2446680.9 960355.6 0 8348860.1 0 1205746.9 0 0 1167188.8 0 1199905.9 1191098.7 1017043.1 0 4159262.3 12395621.7 0 0 302811 812582.9 0 299740.3 0 0 2626684.3 2001673.9 0 7081966.3 0 0 377122.6 0 0 0 0 0 3712880 11304963.8 0 0 0 1452532.5 411040.1 785609.9 670584.6 0 0 0 0 0 105035.2 0 2830219.9 0 0 0 3872153.3 0 1423265.8 0 687835.1 0 0 1388253.4 0 939172.6 1678582.3 0 0 7585708.7 0 1124466.4 0 776809.6 1961271.2 4525500.7 964367 1004709.4 887297.6 2033088.7 986128.3 0 1127692.8 1742327.2 1005313.7 1535697.9 5314514.3 0 0 0 419683 512183.5 5052260 0 0 4060120.6 0 1334279.8 0 0 2638833.6 0 0 893630.3 0 402491.6 2736319.3 1261026.7 7667873.8 7705632.4 1531376.2 2702391.1 0 0 215284.9 0 0 67426.9 2931278.2 94372.4 0 0 0 8817059.9 0 55041.2 0 2679522.6 1965548.8 0 1183160.9 0 0 457881.2 0 3652372.2 0 0 902301.1 0 0 0 0 4518958.1 153297.8 0 544018.8 0 204316.4 0 0 0 30422691.6 0 0 1373054.5 474479.2 5486518.8 0 3377539.6 0 6006565.3 1733137.9 1277159.1 0 0 0 0 0 0 0 25763479.5 0 0 0 0 0 0 0 0 0 0 0 0 0 3145478.8 0 0 0 1721266.4 0 0 0 0 0 0 0 0 303659.6 61274.3 27169505.7 0 198120.7 0 0 1314194.4 113004.9 0 0 366.1089_85.4 C06827;C08099;C12979 Amoxicillin;Amoxicillin anhydrous;Cephalexin monohydrate;Cephalexin;Cefroxadine M+H;M+H;M+H Multiple InChIKey=LSQZJLSUYDQPKJ-NJBDSQKTSA-N;NA;NA 366.1089 85.4 3;3;3 366.1363_80.6 1607360.8 1046554.5 1351596.8 1543322.2 1415726.4 1502871.7 1321901 1490859.1 1495350.8 19227855.4 1393069.7 1629931.2 1663076.2 1372126.4 1436857.4 1692620.5 1641844.9 1702020.7 1788421.8 1459201 1894849.6 1877963.3 1613149 1258433.6 1748400.6 1221610.2 1204814.6 1657964.9 1407554.9 1383211.7 1353910.2 1795685.5 1774419.7 1633595.4 2015838.4 1478539.3 1563419.8 1465061.8 1533035.4 1469458.4 1641154.8 1793989.4 1659904.6 1309833.2 1472073.4 1504429 1273775.4 0 1217604.4 1272239.7 1088351.7 0 1351187.4 1029485 337416 0 0 1177596.3 3184853 992745.8 243273.8 6979194.3 0 483233.3 1172453.4 590132.9 613466.6 1262963.1 2565345.1 873802.4 964696.3 1759737.9 997183.8 1128064.5 288331.3 417234.9 1784891.8 7853631.9 1880641.8 2262798.9 1494546.6 0 876386.6 508157.8 1884270.5 0 1869293.8 1891119.6 3978438.9 2104983.7 2152652.4 2222180 1462568.5 3004032 1514486.5 3188466.6 2951713.9 3225625.6 0 4458705.9 230850.1 1048732.9 0 342476.9 2811873 3781970 985059.6 449456.2 3023777.1 73473.4 3168320.3 531163.6 3189013.6 4634483.9 1891647.4 918376.5 1227321.6 2454331.4 734194.6 101357.3 1741309.1 1469870.3 1645064.1 0 4381026.5 2571881.7 5821935.3 1575101.9 815158.1 0 749782.1 1588800.8 2987505.7 3058151.8 861766.8 1296389.6 279725.4 0 0 797699.3 2615049.2 974880.9 2632352 2088387.7 2681076.1 1771971.6 3578066.8 2157743.8 1319157.3 935754.4 4244301.5 0 150620.5 0 1384054.2 572139.6 1069613.2 908773.5 0 2608429.9 2885605.8 1804629.8 0 1870354.3 1456520 4368456.3 2270570.4 1982163.2 2524738.7 1798690.9 589816.1 469395.5 1550795.4 2619658.9 0 636334.6 656759.7 546072.2 1846594.5 1369024.9 2707874.2 2669182.5 1089834.8 1891942.5 1278213.8 504006.1 2037715.6 4446974.6 4002084.8 2163569.3 1383624.6 0 4739413.9 2183929.6 2557676.4 2760805 5270053.7 1465935.4 128785 1414604.4 0 5992399.5 1228363.1 645208.5 1554277.1 151816.5 4165885.3 2711780.6 1990236.1 0 2101244 2646938.8 1723346.1 1894980.6 2008307.6 1059353.6 1863502.3 308115.2 2940435.7 2974623.2 1823196.2 2045326.8 0 0 1871949.2 2356167 4334301 2227208.3 1090410.3 2416226.6 912505.2 1839399.8 1587833.2 0 0 1236331.4 2149551.5 2074440.4 1301810.4 3009388.5 512818.6 4544216.3 2601301.3 171532 568314.6 512209.8 92205.7 366.1363_80.6 C09324;C09462;C09619;C10609;C11179;C13799;C18425;C18491;C18679 ()-Adlumine;(-)-alpha-Hydrastine;Rhoeadine;Phyllospadine;Pyronine Y;Pyronine;()-Hydrastine;()-beta-Hydrastine;Cumyluron;Tolfenpyrad;23-Dehydro-UWM6;Prejadomycin M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+ACN+Na;M+H-H2O;M+ACN+Na;M+H-H2O;M+ACN+H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA 366.1363 80.6 4;4;4;4;4;4;4;4;4 366.1393_240.2 1251168.3 1258876.6 1053305.7 358724.9 1714196.1 1647819.3 1681093.8 2083189.2 1394362.5 2161785.5 2432143.5 1715704.6 1982280.3 1997485.5 2317957.1 1662141.6 2031739.8 1718832.1 2505764.1 2010917.4 1696872 1773764.6 2084620.7 1897104.1 916928.4 1166505.4 675443.9 1413246.3 2306698.4 1404671.8 3034039.5 786283.5 2905215.8 2426413.8 1499734.1 3153452.9 2898615.5 2995742.2 2366614.6 2413741.2 1980877.5 1334271.6 1771491.7 2162688 2094276.9 2457353.4 2240619.9 1856757.1 1992960.3 878607.2 1215217.8 1279932 1259596.9 1167828.1 2207773.5 714987.4 2600447.2 1944538.2 1308866.3 1655172.2 1168810.9 1515528.3 1203015.7 1496251.4 1233133.9 1548036.8 1169188.7 1239457.9 1509580.6 2155002.7 2054212.2 2184398.2 2241657.8 1163700.3 471377.5 1639279.2 1558399.8 2536113.5 2115143.4 1928462 1446100.6 2645521.3 988227.3 1849670.5 1491611.4 2284469.9 2202522.4 1994159.3 2659514.7 2797693.3 1560555.4 2325928.7 3190318.7 1250086 2285596.6 3076039.2 1876825 2087697.4 1538857.8 2196597.2 1535980.2 1942772.2 1731930.4 1504789.7 1460958.9 2151144.9 1973911.8 3376845.2 1303598.5 2091204 1548867.3 953263.9 2667474.5 2688367.1 1535113.1 2588739.7 2708255 2014530.1 2374090.3 1976600.4 1199513.7 1897297.6 1409349.2 432334.1 1721760.6 1975893.1 1127879.8 1605044.5 2600724.6 2612527.5 2127842.2 2619771.4 1955957.7 1789299.3 1201862.8 2321678.6 1530560.5 1707509.1 1118490.1 2622315.1 1959420 2497059.8 2565737.4 2631180.2 2747910.1 1174807.5 1643101.3 659325.1 1855180.4 1227236.3 1441085.4 2476184.3 594574.1 1426478.6 2416496.4 698074 1420726.1 2294295.2 2490740.6 1899954 2076037.4 1702208 1069931.9 2753778.7 1395216.3 965896.9 1780172.1 1950722.9 1935921.4 1996687.9 1362432.4 1993482.5 1490896.6 1318431.3 816526.2 1610011.6 2264303.1 2223553.3 1094184.1 1311805.4 1236400 2941821.8 1948843 2706875.7 2995410 2275404.6 2277827.7 2394039.2 3355073 2074011.8 2438613 2148550.4 2413541.4 2459802.7 1325129.2 1699058.9 1360768 1350820.5 2142237.6 2191782.9 1628222.5 1934310.1 1475910.9 709409.4 1401181.5 3198450.4 781527.9 1304107.1 1027247.6 1941644.4 2145570.2 1790592.7 839788.3 1150803.2 2039525.7 1123735.5 1145914.5 1069835.5 2177385.5 2601387.4 2128824.3 2135621.8 2080266.8 1577361.6 2837921.6 2461795.3 1217591.5 1470374 2382714.1 2520764.7 2317738 1650396.8 1713614.7 2293892.2 1764376.9 1462958.4 2572745.4 2629214.8 1090305.6 599138 2403361.3 1107182.2 2444228.8 1552477.3 1738534.9 2044408.3 1613376 366.1393_240.2 C17951 N-Acetylbialaphos;N-Acetylphosphinothricin tripeptide M+H Unique NA 366.1393 240.2 3 366.1484_101.8 2698793.2 731206.5 943340.4 702868.6 2096364.1 0 401414.9 1059942.7 619594.2 0 412560.6 1918595.6 583190.8 733052.2 940585.9 0 1502920.1 538764.9 0 454315.2 634224.7 0 842431.3 756277.7 1571129.5 2039653.3 550088 0 1183660.4 1334990.5 0 1522986.8 0 504711.5 780274.7 0 1020388.4 1167836.6 0 914390.8 711850.9 0 1908138.5 1568246.4 1292915.1 1542876.2 2473799.1 1494809.5 0 0 4453573.2 4003329.1 2109141.6 2366521.9 798229.1 741454.8 703603.4 868642.7 944467 983184.5 1117822.5 1077835.4 1569639.2 844548.7 1513424.9 1841772.4 954380.9 1083910.1 1991459.9 2313539 505712.2 619195.6 1078901 1389891.8 1895080.5 1417559.5 983553.2 2377091.9 1275755 1431989.3 1069607.7 3194562.7 3578042.5 969857.4 791429.9 691538.4 725838.7 898201 890435.2 408914.8 634669.4 533890.2 357222.3 614798.5 934682.4 988425.9 868543.7 619125.4 0 2112644 1181901.4 0 0 1829576.4 1016678.3 850272.3 1381013.4 947947.5 633166.8 1423043.4 1347067.3 1274419.6 1360322.7 1331038.8 918341.8 858855.9 902089.6 716818.3 1886579.8 538942.1 3673017.5 2031397.1 1094005.7 0 529312.9 627327.5 2092783.4 1074944.2 734687 587978.9 903596.5 460640.7 665714.3 709069.8 481632.3 0 0 0 0 1373167.5 812077.7 265201.8 615136.5 511834.3 1570330.2 1186305.9 1754997 1462268.3 3735873.9 1696436 4476723.7 0 0 0 1190003.7 0 0 0 1548610.1 871452.3 651037.7 1363964.7 0 623901.3 0 859150.2 0 791894 0 877654.6 1160549.4 1543480.3 819709.8 3731279.4 0 1228552.2 1408281.4 1027340.1 1355175.9 1700160.9 1758412.2 959038.3 0 614486.3 1102276.8 0 627893.8 904010.2 1443009.3 693118.8 1733302.9 940095.8 1261461.6 1843791.9 0 1001973 0 0 0 1604535.3 0 0 1095391.7 2742572.5 1337170.7 1322098 1422522.3 1100816.9 1435181.8 1375654.5 1868795.4 1009838.2 281999.6 2203338 1864625.2 2054238.7 1416862.3 1175354.7 561101 1225925.5 936811.6 820105.4 0 0 2171322.7 895956.5 0 1585448 863113.9 1107332.7 230790.9 127385.5 42385.6 870113.3 0 703921.7 714456.4 757851.7 0 0 2031592.7 0 0 0 0 0 0 366.1484_101.8 C01897;C06806;C13778;C13820;C20517 Camptothecin;Acetohexamide;HMR1556;Chromanol 293B;Mycocyclosin M+NH4;M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H Multiple NA;InChIKey=VGZSUPCWNCWDAN-UHFFFAOYSA-N;NA;NA;NA 366.1484 101.8 4;4;4;4;4 366.1725_69.8 987469.5 0 0 0 504174 980218 1243812.7 501483.5 1105373.6 0 812544 1307458.7 0 1994656 995387.2 1198835.7 875592.5 968019.6 922664.1 945215.4 1167762.7 741618 383898.3 213507.1 531693.2 1740702.3 2340451.5 1185362.1 1487293.2 2129033.8 976569.9 468093.4 0 984555 82203.8 0 958844.5 0 0 458682 0 353786.5 53680.5 366711.9 1298476.5 803982.6 1900950.2 468803.5 0 0 0 1477327.5 0 0 0 736690.3 297482.2 866415.7 1228051 1160274 709315.5 2063956.8 1238764.3 353300 1025931.6 1524002.6 917466.7 610245.1 820582.6 459044.3 865650.1 704353.2 723228.6 503218.9 4479182 0 0 1638988.9 853713.3 334366.2 818803.8 1139827.4 442689.6 270637.2 534039.8 620292 789645.7 473033.1 1009296.8 450573.1 406819.5 687915.9 359764.8 350739.8 664774.8 635818.7 631474.2 0 0 0 0 0 0 3470201.5 416586.6 0 753807.4 170609.5 236780.9 452278 1990098.8 936341.2 302997.8 985617.5 562298.9 282261 1695708.8 174502.5 630720.9 448395.3 139663.3 650333.9 1579824 0 1064075.3 538607.8 125549.4 344416.9 713243.7 331440.4 996907.7 339062.4 557993.8 442554 1213137 737295 415566.2 0 506406.7 1430755.2 687267.9 312375.8 732472.6 995677 1039028.9 423327.3 934988.9 1253256.4 2441040.1 0 1591434.5 0 436949 0 688680.6 0 177202.9 1241082.2 0 123879.5 207286.4 785315.9 0 1555887.6 0 538327.9 1338970.5 503319.1 592753.9 455606.8 420324.7 1768813.9 423357.9 608283.6 0 0 1707121.9 2470323.5 113501.6 1265998.4 568803.8 159349 735292.9 1178784.9 1507276 882599.2 887365.6 72648.7 1481507.8 188869.8 1200712.2 2031004.6 0 464634.7 942299 1376804.7 0 0 0 0 0 0 334864.1 1262215.5 761446.5 1128147.2 2741650.4 859564.8 1191129.2 0 462328.2 396798.8 351785 475399.1 487794.8 476992.2 1523285.3 570428.2 359862.6 467815.3 2556277.2 609431.5 0 0 1112856.4 0 1775664.1 286194.3 462746.1 903063.8 569873 0 512239 361269 0 0 198939.5 2098587.9 0 429314.7 773938.2 279253.6 0 0 0 0 116380.8 366.1725_69.8 C07174 Trimethaphan M+H Unique InChIKey=CHQOEHPMXSHGCL-UHFFFAOYSA-N 366.1725 69.8 3 366.2172_23.9 0 0 0 0 0 0 0 0 0 0 1649667.1 0 0 0 0 0 0 0 0 0 0 0 0 1068966.2 0 0 0 8294487.3 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 1639862.8 0 0 1094723.7 0 0 577590.4 0 0 1265266.2 657261.8 0 0 1924943.9 0 0 0 0 495854 245205.5 0 13110.5 1893652.4 0 0 0 0 0 0 0 0 0 7313258.9 0 4924409.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 546904.6 0 0 0 0 1147480.6 0 3186745.3 0 0 0 1392962.4 0 0 0 0 0 1023351 0 0 5121190.3 0 0 0 338875.7 3029504.9 825664.2 11073349.6 0 0 0 0 0 950903 0 0 0 0 0 0 0 0 0 2850984.1 0 0 0 0 1091353.3 0 0 0 0 0 716355.5 0 0 0 0 0 0 710252.1 0 0 0 0 0 905500.2 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 1122375.6 0 2589174.5 0 0 0 0 0 164359.7 0 1476007.9 0 0 0 0 0 0 0 0 2648762.2 0 0 0 0 0 1552951 1370105.5 0 0 0 0 0 0 0 0 0 0 0 0 0 366.2172_23.9 C06526;C06527;C07879;C09021;C12259;C14676 Quinine;(-)-Quinine;Quinidine;()-Quinidine;Dibucaine;Affinine;17-Hydroxyvobasan-3-one;()-Sceletium A4;4-Chloroprogesterone;4-Chloropregn-4-ene-320-dione M+ACN+H;M+ACN+H;M+Na;M+ACN+H;M+ACN+H;M+NH4 Multiple InChIKey=LOUPRKONTZGTKE-WZBLMQSHSA-N;InChIKey=LOUPRKONTZGTKE-LHHVKLHASA-N;InChIKey=PUFQVTATUTYEAL-UHFFFAOYSA-N;NA;NA;NA 366.2172 23.9 4;4;4;4;4;4 366.264_25.7 5110118.9 670540.7 7003391.7 3142154.1 3486019.6 16502264.2 8614139 2740037.8 17671525.7 31915921.9 5526352.2 6285273.2 5154370 1658994.2 6087002 3783065.8 3157026.3 9042708.8 14893803.6 8374469.3 12070521.2 25766734.4 6325929.1 2948366 7023138.1 2551476.1 3200472.8 10299663.4 30373140.6 6636162.6 3591388.3 3012618.1 14259163.3 9550332.4 7234255.8 6689046.2 6771437.7 7764055.1 4146881.1 8435762.7 4579790.6 16607378.7 11965399.2 8058803.7 22880942.9 14389734.1 3161853.5 3831956.2 514775 3549702.9 1408034.5 139524 1740521.1 715915.1 22670515.3 6529892.3 4366366.7 11005186.8 2026179.4 7983190 7178658 13634556.7 5004735.1 13386635.1 7407945.7 23219931.3 4447528.4 4930520.7 5446736.1 14773234.2 7941166.6 19270955 11268642.3 24063956.9 4297659.9 8494191.1 6769232.3 10498909.8 5713395.2 4975873.9 10194338.5 4718183.6 14117811.2 2887937 9047064.4 4152931.5 9349249.5 3915009.7 17060182.7 8490967.5 1389960.5 4479593.7 426071.5 6296472.5 4936066.5 7574274.3 14868354.1 2710683.3 0 116419.6 768683.9 4459591.8 4694177 6795756 11945018.7 8596255.8 7644133.1 9338394.7 6930138 10278203.6 13356772.1 4369349.1 24062567.2 3509306.8 7892941.3 12056430.1 21363041.4 3475186.3 10155676.1 8240421.1 3112403.1 8163791.2 5398869.1 3795999.7 6104766.2 10523062.7 16256213.6 4363054.3 3263867.1 6370179 1998820.8 40562925.6 13012390.2 7120594.5 2585463.9 21462828.9 4910539.3 8944419.9 5555897.7 7001684.5 9710368.7 22084231.5 3856552 2510024 14884619.2 8555593.9 3767324.7 1545204.7 909909.4 2495114.6 4755891.1 0 10721899.2 3733827 11805937.1 2993231.6 6450805.3 3870996.3 3057031.8 9651118.8 13324337.5 6115544.9 3354162.7 5548380.8 17644050.6 33282699.6 12192752.6 7446304.6 5942068.9 4534301.8 3948398.9 11724942.9 4898213.1 3562303.1 3544568.2 3459493.6 3882761.2 5612889.9 21517682.8 8242615.8 16000666.5 9024305.7 5491947.8 5616586.4 9525771.5 4260053 30525200.3 14704848.2 7237302 4792531.6 3943590.3 3416902.5 20404856.8 12934843.5 28354051 4698547.8 3143579.2 4415728.9 1686727.3 1497127.2 4763094.8 5903160.7 9757155.6 6745231 8669581.2 8025804.2 7804880.5 4686512.7 16672533.3 10195174.3 6262423.3 8058981.6 17739557.5 4648071.1 10397345.6 4866249 49454411.8 11215032.1 5048426.3 12537639.5 8723807.1 8463919.8 0 7656212.2 4440116 9738295.1 5465426.8 7911572.4 5228537.8 4228441.5 17584985.2 5969742.2 5887719.6 4218977.3 0 7027108.7 6424103.6 8423492.5 10870739.1 6038422.3 3771439.4 6570721.9 5464323.6 0 0 1585627.9 4252279.4 366.264_25.7 C00745;C05475;C05478;C05487;C06180;C11357;C14598;C15495;C15685;C16150;C16386;C19914 Nicotine;(S)-3-(1-Methylpyrrolidin-2-yl)pyridine;(S)-Nicotine;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;Anabasine;(-)-Anabasine;3alpha17alpha-Dihydroxy-5beta-pregnane-1120-dione;17alpha-Hydroxy-11-ketopregnanolone;Decylubiquinol;6-Decylubiquinol;2-Decyl-56-dimethoxy-3-methyl-14-benzenediol;Protomycinolide IV;(RS)-Nicotine;(-)-3-(1-Methyl-2-pyrrolidinyl)pyridine;(R)-Nicotine;D-Nicotine;2-beta-H-Nicotine;Myriocin;Thermozymocidin;ISP-1 2M+ACN+H;M+NH4;M+NH4;M+NH4;2M+ACN+H;2M+ACN+H;M+NH4;M+ACN+H;M+NH4;2M+ACN+H;2M+ACN+H;M+H-2H2O Multiple InChIKey=SNICXCGAKADSCV-JTQLQIEISA-N;NA;InChIKey=XWYBFXIUISNTQG-XPYNSANSSA-N;InChIKey=JNHJGXQUDOYJAK-IYRCEVNGSA-N;InChIKey=MTXSIJUGVMTTMU-UHFFFAOYSA-N;NA;NA;NA;NA;InChIKey=SNICXCGAKADSCV-UHFFFAOYSA-N;NA;NA 366.264 25.7 4;4;4;4;4;4;4;4;4;4;4;4 366.3221_19.1 1317696.6 1574035.6 0 0 733169.8 0 0 1557032.5 0 0 10976153.2 0 3544238.4 0 3423209.7 0 0 0 6244309.1 3791649.4 0 0 0 7330589 1954640.3 2331377.5 2034008.7 2815354.2 0 10679448.9 3357751.9 0 36380678.3 0 0 30000600.4 7165969.4 763160.3 0 0 822265.3 747472.8 4350166.7 787324 0 750510.3 0 0 2223370.6 0 0 2067635.2 3234497.9 0 0 0 0 341088.3 869017 0 5003316.3 13666265.5 0 0 0 0 332721.3 403615.2 0 380460.8 13012370.9 384580.6 0 0 4654194.2 10007437.6 442664.7 0 0 2898914.1 1336777.6 0 0 358383.4 6240944.4 6379041.7 0 0 0 0 573687.6 5765223.8 353394.6 0 8828186.8 0 0 2111652.1 0 12223653.8 0 1765638.6 0 0 0 0 0 0 0 12571732.5 0 0 0 3806877.8 12413334.8 0 10231591.8 16736599.4 0 0 0 19921615.9 0 0 0 0 0 224616.9 5453895.9 0 0 5262327.6 0 3184543.5 0 1701528 0 0 0 0 0 0 2361961.4 0 0 0 0 0 579994.8 2018710.2 0 0 0 919493.6 0 0 0 0 0 0 0 0 15483933.4 0 5283873.8 0 0 9302457.3 11050244.9 3618745.3 0 0 0 850689 2078682.5 1890913.5 20666007.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2456470.4 631611 0 0 0 0 0 0 0 10325798.6 0 0 0 0 0 0 0 0 0 0 0 0 217566.7 0 0 0 14000353.5 0 0 0 0 0 0 0 0 0 0 0 19085758.3 0 0 0 0 0 0 3392688.9 0 366.3221_19.1 - - - - - 366.3221 19.1 4 366.3731_25.8 17522504.8 19561213.4 19113026.6 17198893.1 13853923 13356420.9 0 0 0 0 0 6431644.8 0 70002170.6 0 0 7725517 6224137.5 0 0 2943143.1 0 6995336.3 14615159.6 1348880.6 0 0 0 3790044.2 0 0 0 0 9615496.2 5534764.5 0 0 11330695.9 4728680.6 2090674.3 61670389 3857109.7 0 1130172.7 0 4130472.3 2440850.6 52693380 0 0 0 0 0 0 2127196.3 1653003 50294766.8 3421477.1 79942097.4 0 1820037.8 0 921226.5 3537815.6 0 0 1089901.6 1085477.9 9268585.8 5588912.4 0 1622552.8 0 0 0 0 6056342.2 0 20488640.1 21510860.8 88943136.8 21162618.1 12658150.4 3666068.9 0 0 0 0 0 0 6632990.8 0 878524.2 3379313.3 0 0 5241652.8 0 0 10081087.6 0 0 0 4455144.1 6545862.9 0 0 19193861.8 5086655.9 0 0 0 0 0 0 0 0 0 0 0 4631140.6 0 0 22322682.3 0 0 0 4252838.4 0 0 0 0 6007636.3 0 7914710.2 5549573.1 5226153.9 0 0 0 0 0 0 0 0 0 79489691.3 80795982.4 0 0 37230397.3 50759162.9 8809506.3 34181742.4 0 3435423.2 0 0 2384099.9 0 0 0 0 5609718.8 0 0 0 0 4021092.4 0 1105015.7 965647.5 0 0 0 3890855.5 5110118 1919628 0 38397634.6 0 0 0 0 0 0 0 0 1008027.4 0 0 2151310.6 0 0 0 0 66894703.1 75214311.3 0 5077769.3 0 13542178 55909.9 4560967.3 32662631.4 0 0 0 436345.6 8354591 44076236.5 0 0 11569924.7 0 0 0 0 0 544027.7 0 0 76653328.3 73652796.7 0 0 0 0 0 9077621.2 0 0 53866599.1 0 0 0 0 0 0 0 1506669.9 26906577.8 1416346.5 23814983.3 22039590.2 0 0 366.3731_25.8 - - - - - 366.3731 25.8 4 366.6952_58.2 0 3465897.6 2908032 2854607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 764346.4 0 0 1030333.3 2850790.2 2862547.1 2411809.7 3053048 0 0 0 0 0 8509976.8 0 0 0 0 0 0 0 0 0 0 0 0 0 2850964.5 4451535.3 2398310.9 2955179.8 3868940.4 2650858.6 0 0 0 0 0 0 0 32049.9 0 0 0 652862.8 0 0 1578368.7 0 0 1147416.2 0 0 4374582.5 2446641.4 0 0 0 0 0 0 5990866.6 0 0 3423037.1 0 0 0 0 0 0 2222262.6 0 0 0 0 2829651.5 4547500.6 2362258 7924862.6 2929776.7 4338083.2 0 0 0 1258954.7 0 0 0 705129.4 0 0 1499732.4 760928.7 1250568.8 0 815642.3 0 0 0 0 0 4160033.2 0 0 2422176.7 0 0 0 0 0 4398893.5 1210230 0 0 0 0 0 0 0 0 0 0 2088795.8 912792.9 2846812.5 2883297.8 2232124 2901703.1 3655893.2 3618902.8 0 128718.1 3613012.2 0 0 0 1142424.8 0 583541 0 0 0 0 1246931.6 0 864846.4 0 1516362.1 0 0 0 3163096.7 3591660.6 0 0 0 0 0 0 0 0 0 0 0 0 756037.6 464152.8 0 2534413.8 0 0 0 5605611.1 0 3811366.1 3529923.3 3758243.6 1983484.6 2500267 2637414.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3776714.3 2898357.7 0 0 0 0 0 0 0 1600567 0 0 0 0 0 0 0 0 0 0 0 2770892 2573241.1 2025287.7 0 366.6952_58.2 - - - - - 366.6952 58.2 4 366.7762_51.8 0 17179202.3 3863163.3 4537684.4 7058193.6 7030404 7662296.4 4928099.6 12838521.5 3444523.5 4199445.5 1449602.3 10732517.1 2419211.7 843710.5 11382656.9 3289008.3 2984744.7 5123823.3 6572647.3 1711927.4 8774396.6 2176267.4 4437724.9 7056521.4 7920463.3 0 6878021.7 9570011.9 7535655.5 10378248 13391775.1 3149642 7851303 8839388.9 3823422 4507930.1 2595657.8 4223699.7 3335854.8 9142719.1 9941647 1439269.4 8984532.5 1241060.1 1187123.3 3600184.7 12175537.1 0 8971660.7 17384205 17199608.9 9386492 8796493.3 5212790.6 7493622.8 7193834.3 6909395.7 2523334.7 4039103.8 3111565.5 5730454.5 4363366.2 1992180.2 2801181.3 10700870.2 3818943.2 5387544.6 4582093.5 17123816.2 3924269 4392797.1 3528704.8 5720175.2 8740237.5 1398135.3 2592894.1 5416593.9 13148071.2 2885337.2 11344362.3 9445350 1767123.9 1843514 5425637.4 1054743.1 1752690.5 5818818.4 4935675.8 3576052.7 11679274.1 3055108.5 5686099.6 5375624.3 4369962.5 16667680.7 4992764.1 3799797.3 7666444.7 16517127.2 18659322.6 7789631 4638243.4 2290334.6 4920447.7 8254692.1 4803108 5283426 2616289.4 7152502.7 15061383.7 1683414.8 8241202.6 18758154.1 12583675.2 4620455.2 4587625.2 4797001.7 3110467.3 3857798.4 3130670.7 6809487.4 5989641.1 5907985.2 4053303.9 5385994.5 1138242.7 7389561.6 4873484 5777723.9 2323331.2 6476959.7 9691651.5 4231611.9 4941117.4 3303900.8 3435392.3 0 3690492.9 6247693 4622456 3769558.7 8356362.9 4246109 3728094.8 3764745.9 6929688.6 4744134.1 20204701.1 18087892.7 9389744 1575338.4 1776243.3 8211590.7 5708962.5 7333592.2 4067701.1 2544799.1 5513183.7 6505540.7 4688490.2 6162993.5 5748962.8 2459661.2 5781957.8 12931325.8 6798150.1 2387920.2 5663252 8755057.1 3233725.9 6476382.7 5904632.4 6278623.7 9309537.2 4228748.3 4599837.4 6100792 4434328 4076016.5 10311915.7 2938175.7 2721431.3 3650031.6 4739200.1 4210690 0 5239275.3 3230440 5086817.7 3534938.9 4079235.7 3951216.5 3329345.5 3206318.3 2923198 7591481.9 14303836.7 23584657.1 19279669.9 11405341.9 5956697.6 3191359.6 2376062.5 3710093.4 8726997.5 1972408 9300112.2 4995150.1 4083969.6 2740710 2305230.8 5707811.8 2490768.2 7141663.4 6850835.3 6880042.9 6249188.9 2752093 7080295.7 4713683.7 5762573.3 7997697.1 11938228.6 2714535.5 0 5953212.4 5186770 5017108.7 3754833.1 2971356.6 6590956.7 3228905.5 11206713.7 0 4061268.8 6293577 3966824.9 4019086.6 2963228.8 2710296.2 3691599.4 6525264.8 12356119.1 6095862.4 22378127.3 5149322.4 366.7762_51.8 C19212 Bromochloroacetic acid 2M+Na Unique NA 366.7762 51.8 4 366.8646_23.8 166024.5 3730056.7 0 2674937.6 209840.2 0 191402.7 137325.1 173402.2 660967.2 174433.5 190353.7 137863 205365 159674.2 200273.1 121284 123346.9 196514.1 132301.1 134869.9 166912 132780 108943.1 145459.7 3502884.3 3409176.7 0 0 122997.8 116140.3 0 83853.2 0 226315.2 111858.5 124730.9 121394.6 121727.5 236381.2 282077.2 246241.7 243933.1 248287.5 276599.8 236628.6 234038 227590.7 0 0 4989878 2825466.7 4730618.3 5122496.3 233749.1 155629.5 166347.4 165554.5 138172.2 156052.9 160180.1 136017.8 192744 154734.5 155492 146565.3 133969.2 159938.7 162827.7 150592.3 129817.6 102523.3 0 127788 3675408.8 2507096.5 165279.3 160100.2 166891.9 162447.5 148649.5 161398.8 0 146885.8 136808.7 139409.3 167572.6 142865.7 140304.6 116480.2 138152.9 129629.4 0 154866.3 139261 142192.8 147849.4 1151572.7 1199458.4 2371386.2 2294061.2 0 0 254335.6 216031.1 261813.4 251413.2 263473.6 226790.8 301123.9 227853.9 235559.1 262066.8 226500 253932.2 218842.7 251975.2 240472.8 175544 236079.6 229746.2 233934.4 209461.6 2060131.2 234628.4 135601 271962.8 207565.6 227440 248038.2 222881.3 232822.3 225689.2 234819.5 228660.7 229683.8 205229.4 350356.3 225108.9 228352 224848.7 232902.8 235927.9 161100.4 229087.4 251064.1 4821475.1 3495895.6 6105029.7 0 5887865.6 183956.9 207307.7 220149.7 287972.3 202445.4 248391.8 206483.4 0 248872.9 208889.7 223092.2 244152.1 252683.4 218706.7 275533.1 188005.3 239940.9 175313.4 265414.4 272775.5 266091 296758.4 4790268.1 1439897.3 233414.9 277835.9 281511.2 271570.1 222818.7 240077.7 260254.5 224988.7 269063.9 197838.9 187420 227237.5 250401.8 204248.4 249759.1 261182.7 203261.4 241617.6 240658.3 240267.3 248007.6 3115349.8 1444560.3 0 3742914.9 1134195.7 2387816 119667.4 155925.3 115701.8 144566.6 135086.9 153596.3 46211.6 138205.9 110503.2 145152.6 167025.7 184410.9 161323.6 155210.4 105280.7 160761.1 125202.6 168236.7 118701.7 173306.8 2376265.1 4685572 988876.2 151934.9 122793 140376 130769.2 145230.5 157957.6 675185.3 144281.6 145295.6 422468.9 133201.8 151530.3 103991.5 127286.5 108883 135439 23236.9 129096 1631410.1 0 4303841.4 174936.4 366.8646_23.8 C19032 Tetrasul M+2Na-H Unique NA 366.8646 23.8 4 366.8912_57.3 5960035 37814923.1 24357700.1 23551280 3302967.6 3280188 2425132.7 3374174.9 2459300.6 3792083.9 2325891.8 2581425.9 3000958.9 4205104 4102469.2 2264039.3 3929902.6 3418127.4 2878338.9 2798686 3133779.2 4976852.6 3081271.7 6367520.7 2540021.2 28907236.1 31149767.1 10581352.6 6217471.5 4345750.4 3850480.6 3432315.1 3786557.4 3617353.8 3808002.1 2349747.6 3320364.1 3695480.7 7851304.8 2962563.5 4953078.8 3186236 2713524.5 4631679.2 3563183.2 7080797.3 2785700.4 5186125.4 25577080.4 27781449.5 23375080.4 27260117.9 23645542.6 25895835.6 1176199.7 3529558.4 3778552 1917181.1 6126022.7 5011316.4 5499755.2 6765861.1 5352823.9 5681123.6 4517291.9 2416988.4 8006361.5 4515781.7 2682539.2 5426308.5 5091823.4 421518 2225202.7 2501473.8 25961100.5 22986919.8 5812695.9 6715111.6 2988495.2 369198.8 5119355.5 3847119 3268884.6 5517553.5 6090228.8 3444491 526691 695638.9 6209064 4214832.4 2773873.6 2266065.8 7295899.9 2339647.4 1352515.4 3770569.1 2752293.1 29374534.5 27010227.2 33524493.2 33787930.1 26000529.5 26500368.5 5372479.4 1040543 4105479.9 3479185 2554588.2 5417501 8014129.5 6666379.1 5185868.4 2333767.1 7601463.5 3451557.8 2173857 1064536.7 4907698.9 1741714.3 2849563.6 3096699.7 8585178.9 2858325.8 25029931.8 2944734.7 1216986.7 4422630.5 3114545.4 936981.6 1876661.5 1884189.4 2703263.7 5230937.5 7061836.9 3050496.4 6658943.8 5823628.4 0 1504735.8 2711356.2 7272203.1 2719654.7 6189971.8 3896074.2 6015503.9 9172420.4 25537449.6 25579811.5 34941856.9 23834756.5 18476993.3 35181135.4 5132770.1 2120608.4 6116405.6 2742615 2766003.1 5518982.2 4805455.5 2064266.2 2972028 5210807 5036891 3422736.5 5694356.4 7201196.5 4193946.5 3445502.9 3440857.2 3473919.9 3506109.2 3802802.8 4734547.3 24811488.8 34231049.5 3456427.6 1704959.4 5907408.2 5067278.4 4652785.2 3950877.4 4188571.2 2014435.7 1622038.6 6491524.5 4703436.2 4216436.6 2196958.4 4916244.9 4943849.5 2125192.2 6524511.7 3030932 4818971.3 3473393.2 4188556.4 22686600.1 25771139 37252924.8 30248858 25687458.2 23897885.8 5161558.7 5004817.2 3074272.2 4596435.2 4658889.6 4689244.1 8831072.8 1997335 4124246.1 2754246.5 4673514.3 4020334.4 6085238.5 2974353.5 4880763.6 3534670 4552320.1 2599388.4 3957918.6 7131895.4 24158560.7 24843818.3 5086252.3 6769900.8 3601392.3 4887846.8 3955335.3 4380575.6 3484245.2 5338056.2 2587901.5 1642657.4 0 1016670 1400919.4 5999855.5 626946.5 3601093.4 4936374.1 966929.7 3397156.8 29594838.5 28919081.9 33222843.2 721582.4 366.8912_57.3 C14453;C14839;C14840;C14841 4-Bromophenol;Bromobenzene-34-oxide;Bromobenzene-34-epoxide;Bromobenzene-23-oxide;Bromobenzene-23-epoxide;2-Bromophenol;o-Bromophenol 2M+Na;2M+Na;2M+Na;2M+Na Multiple NA;NA;NA;InChIKey=VADKRMSMGWJZCF-UHFFFAOYSA-N 366.8912 57.3 4;4;4;4 366.9132_74.7 0 0 0 0 0 0 202718 0 1170498.7 0 2287815.6 323214.7 0 4026033.4 285891.7 1481867.4 3494270.8 194247.6 0 3633558.6 267353.2 0 202049.5 0 1217001.2 0 0 0 0 2095856.6 288083.1 995945.6 0 193444.3 1491282 0 0 1107205 335062.2 1746717.6 1534967.4 0 282215.3 0 0 0 0 0 0 0 0 0 0 0 66505.3 1153496.2 0 0 0 0 1318581.7 0 0 0 0 1468114.4 0 0 1596782.1 0 0 1488384.2 3227794 2885398.5 0 0 115754.7 0 3338979.5 0 0 0 99736.4 53632.8 0 0 0 0 0 0 120779 1212099.1 0 91809.8 3169442.5 0 0 0 0 0 0 0 0 0 2305548.8 0 0 0 291449.7 947693.9 306414.8 1969944.4 358011.5 4674106.8 0 262162.3 1429740.5 0 2899475.7 0 0 0 257400.7 0 304359.6 0 525606.2 0 0 0 1773327.6 0 0 1237653.9 0 0 0 0 247418.7 0 0 0 3643839.4 1268621.1 0 1720630.2 0 0 0 0 0 0 0 824107.2 3095865.5 644761.9 322160.2 0 0 0 310569.8 0 2879404.8 0 497096.5 508118.2 1234059.8 356464.5 0 416316.9 0 397218.3 0 0 0 0 405725.3 0 0 1215497 0 0 390191.3 1303227.2 0 0 0 1890150.6 0 0 399051.2 4645487.9 0 0 1200394.2 0 0 0 0 0 0 0 0 0 0 246234.1 0 0 1133645.8 0 1950169.2 1651424.3 0 0 0 1884516.6 1255284.3 0 229946.5 1218444 233957.6 166312.3 0 0 0 0 310296.8 4120971.6 205109.9 0 2423507.2 0 0 0 0 0 0 0 3626446.7 0 0 341832.3 0 0 0 0 0 366.9132_74.7 C03832 353-Triiodothyropyruvate;3-4-(4-Hydroxy-3-iodophenoxy)-35-diiodophenyl-2-oxopropanoate M+2ACN+2H Unique NA 366.9132 74.7 4 366.9435_17.9 0 0 0 0 0 187610.8 356020.6 118019.1 260673.7 52484.5 30398.7 140247.4 162300.3 153328.2 121553 191740.4 246844.6 202212.5 0 208591.8 169220 68336.5 234156.9 123296.2 125913 132390.6 0 116198.6 448666.8 180390.6 194093.7 210281 173964.4 183731.5 47774.1 249174.6 246837.5 208284.4 234668.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 70676.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29309.1 0 0 0 0 0 69055 0 83753.2 0 0 43133.9 0 145386 0 0 0 0 0 0 0 0 0 139641.3 0 0 0 0 0 0 0 0 0 0 83847.9 0 95579.2 0 0 0 0 87552.6 0 0 0 0 0 0 0 0 93242.6 0 92929.4 610851.4 88028.5 0 0 0 0 70311.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23531.2 0 0 87331.4 0 0 0 0 0 0 77316.2 0 71085.6 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 60715.2 0 0 320886.3 0 0 0 0 88984.5 0 0 0 0 0 0 0 0 0 0 0 0 366.9435_17.9 - - - - - 366.9435 17.9 4 366.9636_31.4 3538614.1 24152248.4 14283040.1 9923644 3591210.4 3937502.6 5714246.4 4386146.1 2932793.5 2557035.3 5087416.9 3886403.9 4695810.5 3310348 5742233.4 5655263.2 3470818.2 3853013.1 3858837.2 4067471.3 2439147.6 3323817.2 4937874.5 5541283.1 5289097.2 13704329 13350270.4 6078620.4 3008349.1 4105955.8 4800080 3883875.5 4522541.5 2720335.3 2097646 1764838.6 5300733.2 3604359.6 6177181.4 4732371 3009621.3 4475576 4155860.5 4119105.9 1361172 3031984 3624062.3 3078510.1 15230879.9 15064226.1 29077857.3 22803602.9 9534605.7 13421630.5 4491415.6 5526504.8 4382329 4123230 4023129.1 3584007.6 3886340.8 4185905.2 4116312.5 4182311.3 3016904 3586788.7 4428643.8 3660976.2 4001049.8 3118665.3 3590485.2 3795814.4 3216152.6 5060875 19144588.9 12152208.6 2743573 3478738.8 3289974.4 4428143.2 4223347.6 3206039.6 1346502.2 3422207.5 3365164.1 4434306.3 3510589.2 2618353 3789499.5 4989350.5 3835480.6 3221200.9 9393134.8 4390957.6 3735200.2 3412788.2 3614942 13748514.4 12797773.2 29864672.4 22170880.4 17599809.6 15816713 3768045.7 3589853.5 4468674.6 5229933.6 5609695.7 4096961.7 3318121.4 3978634.2 3239926 3940329.4 4124425.6 3797706.3 3178889.7 3557693.1 3751090.7 3932385.2 4481044.3 3906300.2 3554512.6 5299996.1 15866575.9 3627668 3492436.1 510748.1 4982990.2 4049891.7 3797381.3 4517304.1 3074370.8 4542291 3788650.4 4262655.3 2179328.4 4386160.5 539824.3 3894288 4756006.2 3870179.5 3650673.1 4631116.2 4139591.1 2924133.2 2772262.3 14454189.7 14672869.8 27102014.3 16653615.8 14712927.5 20999428.1 3984431.1 4192377.7 2730187.3 4284127.5 4256631.6 4042813.4 6211019 3939346.6 3553323.9 3848678.9 4280375.8 3949458.9 4394737.2 2101252.3 3609129.8 3094875.5 2540076.4 3723718.8 3434362.5 3653279 3813360.7 12617889.8 25160022.7 4907257.4 4953037.6 3263964.1 2955357.7 5237556.7 3832588.9 4040078.8 3216396.7 3388160.8 4056532.1 3828746.7 3127812.6 5682746.5 3163470.1 4854600.6 3798474.7 3070003.5 2796675.2 4171643.1 3594801.4 3621080.9 22754565.4 13095944 18556345.4 23607650.3 18323246.8 13656206.7 3869849.3 3409138.4 3375668.5 3974026.1 3114846.3 3423151.5 3428470.9 6203497 3797140.5 3076467 5040471 5153050.8 3493634.9 4293810.8 3393648.5 2133153 4908832.5 3376457.4 3365347.2 2925125.8 16847567.8 0 4206940.4 3532163.4 4406812.5 3481738.8 3654814 3380454.7 2248396 9803954.8 2939817.3 3441692.1 818298.1 4009053 3237832.2 3040901.1 3165098.3 3995623 3892452.7 4520179.7 3907136.1 16298752.4 18103995.4 21661471.4 2803903.4 366.9636_31.4 - - - - - 366.9636 31.4 4 367.0079_68.1 0 0 0 0 0 1918895.9 0 1794723.3 2369425.5 2887325 0 0 2288675.8 5585048.8 0 2584774 496285.3 1067283.6 2724363.3 2870959.5 1028298.8 2250236.6 1447733.1 0 1761544.6 0 647163.8 0 3276859.1 1422652.7 3913170.1 1320675.7 2593326.9 244926.3 2164788.5 2885748.7 2114975.4 2312702.3 808649.8 1540003.2 1670325.8 4191409.4 3465314 2423111.5 1555471.4 1733557.4 2105071.5 786065.9 0 0 1385358.3 1323686.8 3934353.5 0 5859275.2 0 2118229.4 2902044 1566257.8 1187127.4 2334808.4 0 1867827.6 4765113.3 3287184.7 1323699.8 2041910.6 1061000.4 2189725.2 1881561.2 2614643.7 3816300.2 902428.2 2307090.4 0 0 2131205.5 1978309.1 2277044.4 2058905.5 2587725.9 2355039.5 1533335.4 1383739.6 914615.7 3296077 639460.4 757635.3 1504962.4 2275524.9 1365200.4 1836074.8 2695037.5 1534813.1 2170100.6 2034688.8 1083877.3 788756 0 1143057.6 2515260.5 0 0 1525807 1463302.5 1484885.1 1468044.3 1734540.7 1473419.8 7854423.9 1868992.8 2662560.8 4592261.3 1811919.1 1714280.3 1540363.9 1857349.7 1010879.8 1709309.3 1742748.4 1795015.3 1893140.9 3098505.4 939147.7 3450285.2 3248016.7 2423614.6 2879379.2 2321932.7 1141775.5 1771970 1133032.7 1296222.5 2668548.6 1365624.1 1215334 1464890 0 1280001.7 1584951.2 2057691.5 2064521 1907996.6 1015175 2153798.5 2139480.7 2469144.6 2309778.6 2706137 2797052.8 0 0 2936789.5 548192.9 1810971.1 1365243.6 663930.2 3273855.1 1117518.2 1764067.7 3827730.2 1312125 4288513.2 2638530 1962867.3 2646171.5 1605534.6 901305.2 1086741.9 3066313.4 181381.2 3505817 2504266.5 0 0 0 1916015.7 4306084 1631514.8 1431159.5 1912717.4 2419964.7 3532201.4 1869639.5 3303526.6 3108693 1281399 1386256 2174734.4 3964463.5 2059880.3 3692677 1593774.7 1823778.6 968209.1 981422.5 2521630.6 0 0 0 0 0 1208909.9 1725262.3 2445088.2 1247193.6 3144512.6 1578604.7 1536229.2 296510.9 1586101.2 3377941 2652704.1 3033838.2 2209110.5 3117578.3 782500.9 1047705.4 960717.3 1876507.6 1216321.9 1374454.8 1063767.5 0 2308308 3057333.6 2470618.8 3221748.8 1547699.5 3201114.9 2331613 2701619.6 2327899.4 638396.9 0 2336880.3 1053869.4 1306095.7 3713599.4 3154910.6 1444226.7 4958200.2 1459284.2 1237182.1 0 0 4911629.9 367.0079_68.1 C00363;C12283 dTDP;Deoxythymidine 5-diphosphate;Saccharin M+H-2H2O;2M+H Multiple InChIKey=UJLXYODCHAELLY-XLPZGREQSA-N;InChIKey=CVHZOJJKTDOEJC-UHFFFAOYSA-N 367.0079 68.1 4;4 367.0463_70.9 0 0 0 0 0 0 0 0 0 0 458662.7 0 2963569 0 0 0 0 561923.3 355594.4 0 0 0 0 0 0 0 0 0 0 373393.8 0 799475 345773.7 0 0 466538.2 1659035.2 0 0 2076788.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393978.8 0 0 495802.7 0 1854773.8 0 656967.2 0 2529248.7 0 0 0 0 0 0 0 0 0 0 595100.9 886557.9 0 398069.4 0 0 760769.1 0 214862.7 113994.7 0 348166.6 0 0 215934.3 0 0 0 0 0 0 0 1481646 2318669.2 0 255513.5 1670572.7 0 0 3074392.7 0 1264367 0 0 0 0 227083.7 1022949.4 147077 0 0 342930.1 936839.1 209490.9 81874.9 0 0 0 0 0 0 961016 970620.6 2500733.2 0 489256.6 0 0 135820.1 0 0 0 0 0 864672.4 0 0 0 0 0 0 0 0 0 0 0 0 3640780.8 242667.2 0 0 0 857067.6 0 1098770 660184.3 0 0 673702.2 0 0 0 346245.5 0 0 0 0 0 314884.7 0 0 0 0 0 1052538.8 649389.1 0 0 616526.9 0 0 831153.7 245709.7 580609.3 0 0 0 0 0 0 270826 0 0 0 0 0 0 0 0 0 0 0 1710217.9 0 544942.7 0 0 255652.9 0 0 491425.8 1534299.1 0 0 0 1501397.8 257434.2 0 0 79326 708734.7 0 0 0 0 0 0 1927562.2 0 0 0 0 0 0 0 0 0 367.0463_70.9 C11069;C13744;C16511 MC-6063;3-O-(4-Benzoyl)benzoyl ATP;BzATP;L-Homocysteic acid;(2S)-2-Amino-4-sulfobutanoic acid M+ACN+H;M+H+NH4;2M+H Multiple NA;NA;InChIKey=VBOQYPQEPHKASR-VKHMYHEASA-N 367.0463 70.9 4;4;4 367.1361_27 16174825.5 4744391.7 17514888.5 15775241.5 30061483.3 5776575.9 6001762.8 6635167.7 5544238.5 8383273.1 5545128.4 8870664.8 7632859.8 6427009.8 7202462.2 6527422.8 6707657 8189002.3 6664591.5 9364991.8 8473925.1 7188142.4 6161401.3 7868567.3 7190965.9 5420075.4 0 5559962.1 7990076.5 5536625.2 7733276.2 7365735.8 7111500.9 9461645.4 6624066 5766942.6 8189897.8 8679943.2 5383720.5 10072749.6 7808211.6 9160290.8 8810554.9 17315495.3 19549826.3 12864808.7 20155515.6 18544199 0 0 13794849.8 6001570.6 35603798.8 5459376 7278736.7 7469414.7 7602316.5 8727823.6 6813021.2 8737597.8 6974915.5 8419966.8 7145988.4 7865738.6 7510867 10067637.1 6879028.2 8546204.8 8228085.1 8197674.2 8059712.1 7889235.6 7661767.6 9830068.2 26840005.9 0 6786019.1 9345089.9 7683645.6 8702298.8 7646712.4 8364775.8 7563898.4 9045208 9838072 6782361.7 8527678.7 8038820.4 8059133 9184818.7 7796407 8825326.9 8709760.8 8406687.2 8395194.6 8815119.8 7927865.4 9645827.5 22908282.8 6896214.3 6970461.6 0 0 2619315.8 10603099 11846973.7 10527721.8 9381570.4 11215521.6 8724980.6 7623922.9 7252164 8496401.7 8459294.1 9016486.4 8757929.8 8697734.7 6540503 11032386.3 9406518.7 5526254.8 9115733.3 10494053.6 0 10637606 11912567.8 9609126 7416514.7 6353513.7 10896583.8 7617766.1 9889328.8 11514042.9 8879165.9 11413465.4 3634022.4 5522192.9 0 6358422.4 33778345.1 11696912.5 9111490.9 9879756.5 9096004.1 7330330.6 4708809.8 0 0 5435708.5 5423815.1 5637232.7 35619785.1 1752159.4 2564460.1 8774937.4 2242057.6 11450463.5 7321409.4 7699500.9 10359301.8 7413486.8 8109866.3 8890263.3 14425089.1 9206437.1 10171999.7 10137424.2 13823782.2 5033857.4 14207095.8 11859069.3 10400504.3 8529681.5 13976536.3 11986727 6865891.5 10856727.7 4603091.3 7667336 10857249.9 9391158.7 8570128.1 8772821.3 12930687.6 12275365.3 10129395.4 12254561.5 11896181.1 7791691.1 11535235.4 8210825.6 9224824.4 13483970.9 11295585.9 8012553 8633427.1 0 1463943 5350017.8 6829051.7 0 4938170.7 8741571 9613749.9 8514344.1 16416758.5 10522433.3 6779054.1 9876321.1 9960941.2 10980407 13481868 8798956.6 8451592.4 11982573.4 8999125.7 15955945.9 10715711.2 18118684.4 9514930.5 15742945.6 11010557.7 0 8012919.3 9962625.8 9363163.1 8593187.7 10541561.1 12578748.6 11753539 12018906.2 12626615.1 11600651.6 10995446.1 0 14527451 5205118.9 10538035.3 4929603.6 13279634 9548918.2 18554701.6 10453283.2 43154.9 98136.4 5830403.1 12174298.7 367.1361_27 C15390 1alpha5alpha-Epidithio-17a-oxa-D-homoandrostan-317-dione M+H Unique NA 367.1361 27 3 367.1489_56.1 10247495.2 4803506.7 3271221.5 3137108.1 13431246.7 9633017 7850066.2 4372575.4 6434284.9 12857579.5 8127887.9 8936943 5851216.4 7188296.3 7427908.9 7262618.1 5695308.2 10398026.6 9630268.4 11390883.9 6332770.7 8179445.8 4703106.7 11730731.9 9338640.5 3518865.6 2975404.9 5252465 6575368.5 2986515.4 10108279.3 8271374 9939677 10335609.1 6780916.5 6209960.5 2456809.5 13568788.3 7177663.6 10482735.8 7400010.6 10370131.8 14052653.9 10441481.8 27727588.5 20673547.9 3021133.2 9591251.2 3146985.7 3228675 15556802.3 11440446.4 2716538 3705581.2 11728897 2150133.2 3874406.5 14487115 12523153.7 10866562.6 6283218.8 1523406.7 6542201.2 8154350.3 7215564.3 7693682 5405864 9701501.8 14901141.3 16829113.8 9403874.3 16027364.3 4302186.9 11296766.3 2535038 3971655.2 7477241.9 11266175.1 5112485.2 6273862.1 6774157.4 9356233.6 7749382.4 4435581.1 13366436.8 4818966.4 10405660.8 5994742.8 10514031.2 10866002.1 6329542.8 11143625.4 5969912.1 9759995.6 14216266.2 15625053.2 14377954.4 1815164.8 1348819.9 3397787.2 5506330.8 1921346.5 1676133.3 3247568.2 14396337.4 15778298.7 9621416.7 13062118 13678563.9 12773592.2 12971008.7 10149225.3 12373772.7 10539778.3 8937124.8 1534948.6 12175537 7485416.1 11045431.7 8418041.9 6188436.7 9904302.9 8715238.2 1687522 15309032.5 18277985.1 1772208.4 11136558 6601009.5 1859570 1314525.3 10286400.4 14153422.2 10533612.9 10410422.1 2873541.9 5580501.1 0 7866409 1435482.2 9859062.6 8272793.6 9194081.6 12574510.1 4785424.6 8771776.6 2443594.5 4589130.1 12502823.5 6905203.9 3300921.6 1622878.5 2591802.7 3317020.5 10198145.6 3171247.2 2361787.3 11530739.1 11103161 14210938.5 11673619.3 7796670.4 9776774.3 2288987.6 12392808.8 5775524.6 15184273.7 6728683.9 8376017.8 13529993.2 12971175.1 10165050.1 2879883.6 3214042.8 1934636.7 8552886.1 12687802.4 4965247.9 9215682.2 6578036.4 13177445.8 15239436.9 9289589.6 21372315 12338018.9 13694173 11254583.5 13341743.2 6193531.5 10470134.1 5757388.2 9912459.8 14696837.6 16083034.5 3144148.2 5955042 3408807.4 2751372.6 3755586 5056758.8 2829097.9 2138693.8 17679149.1 5670237.9 6603910.9 9997876.1 0 12032457.6 10658569.5 0 11188820.6 10422650.5 5511154 8760345.8 9963984.9 5491647.9 10991796.7 13604888 12509006.5 10677238.9 14715205.9 14645175.6 2612968.1 2298158.7 11760389.5 12861159.1 7062018.7 9560436.6 9769814.5 5564006.2 10538586.9 16355513.8 22471004.3 2432685.4 0 16945603.1 7020397 11939924.4 7620460.6 6226978.5 2509902.5 6334922.5 11275912.3 2027363.6 1853924.9 7056343 12063956.2 367.1489_56.1 C07622;C11217;C14752;C14753 Voriconazole;Vfend;p-Fluorophenylalanine;alpha-Zearalanol;Zeranol;beta-Zearalanol;Taleranol M+NH4;2M+H;M+2Na-H;M+2Na-H Multiple InChIKey=BCEHBSKCWLPMDN-MGPLVRAMSA-N;NA;InChIKey=DWTTZBARDOXEAM-UHFFFAOYNA-N;NA 367.1489 56.1 4;4;4;4 367.2088_21.5 2744703.6 10941285 18567558.2 17917880.4 1317515.7 475529.9 2078024.4 2040903.6 854654.7 1105493.8 29369160 1302115.8 2767511.4 199775.5 189490 328104.8 1562183.2 1595078 8129584 1231957.5 208748.5 6672860.7 759732 12167106.5 193499.2 17574790.7 16278890.5 5277337 602645 30395979.6 341800.6 2292821 11700186.1 371781.3 211229.2 11105642.8 11892305.6 2236886.1 2224860.3 307550.6 47004172 170093.1 172576.7 1164336.8 8357200 12917896 291357.9 395805.4 16206980 15877524.7 9894631.2 14059053.1 31039745 31242929.3 1626995.9 620003.4 3258237.9 1087263.4 3842967.1 3701368.5 572844.9 12419007.7 339326.5 2882855.1 3395616.4 336671.4 373959.5 573509.5 371202.4 5874978.2 8737721.9 2506175.7 356595.1 584264.5 20048139.4 36799944.5 2041700.9 3386316.8 681392.6 736271.7 5012713.7 6169432.5 303334.5 1346784.7 3886290.5 271465 1319251.2 2328754.7 279113.6 3591689.3 6931028.4 6160117.7 708582.2 948845.5 271014.4 977148.9 4793366.2 24998620.8 24682552.7 18947993.5 15917591.8 22197483.9 14376577.5 2001271.4 126940.2 313478.1 143353 135996.6 367032.3 172557.3 3394988.4 2885676.9 303245.4 3959014.1 16634480.5 536422.9 13177185 15508949.2 4293368.4 538408.6 3359028.9 23519418.7 1355911.3 23877924.7 182983.1 351083.2 320320 1721213.2 8532770.7 2064438.8 738862.4 4410933.5 204323.1 178466.1 276252.7 5261124.4 669961.8 365756.8 3407920 3365898 3595271.3 137930.2 7732863.9 3578014.6 171947.1 1613565.9 35323928.4 32994574 27059627.4 16002224.4 30581908.6 14521600.9 921778.7 8333012.7 91123.3 1662022.4 425030.4 3708287.6 2719687 7197937.6 1595546.8 814903.1 6273466.3 1155385 17591195.9 105738.1 341237.5 2130498.1 12565201.2 3345317.7 767925.2 6969507.8 5194883.2 44906197.5 18801895.1 20676087.2 8738775.4 1383561.4 42855.7 1079770.5 3228459.6 67447.8 59250.9 80391.6 6046429.3 447545.3 71907.8 126497 1265009.3 2004907.2 134358.9 1663716.5 19868 4953071.9 106103.8 1678633.1 25206959.8 15461481.9 18147671.4 14848965.9 23660020.1 14245851.6 6412841.9 728570.6 0 1882572.6 20353939.1 1758394.6 0 9122250.8 1861612 2203381.8 4285937.9 1585502.2 0 1862667.4 0 735497.9 1070054.4 0 182233.3 0 32866239.7 29698841.3 268047.1 0 20379372.9 2814559 0 8370186.6 0 4425640.1 1444850 0 0 24146.2 3621721.9 871858.7 13178584.8 367596.3 0 27229 1339742.5 25093092.6 24938751.6 16729569.7 2546924.4 367.2088_21.5 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 367.2088 21.5 2;2;2;2 367.2458_27.1 7224892.7 5629221.1 0 7401009.3 11997761.1 10663169.1 8899219.2 10245978.4 11011941.9 10158813.3 5921356.3 13372006.7 12134022.4 12639946.2 12170130.3 11040325.7 12419487.4 11135913.7 9376552.4 15270721.8 12270746.4 11711384.6 9256300.6 7448352.1 10492641.3 0 0 7837117.5 11580112.5 6611476.2 13762525.8 8992439.3 6534183.2 12118700.1 10343715.8 6640723.5 8341695.6 12516259.4 11360549.2 10414917 6775146.5 12465001.3 10690449.5 9846621.4 10417875 7845494.2 12910383.7 11014006.5 0 0 3910727.1 0 0 0 10166984.3 7976533.7 14471725.8 14484295.6 11256948 10497660.4 7822174.2 6984973.7 8448184.2 10817319.6 8203217.9 12846467.9 10487596.3 12470535.9 10595925.3 10308079.6 8706299 11112232.1 8564250.4 8882880.3 0 0 4385177.6 10693874.9 12136558.9 14988551.4 8039332.2 6899005.3 7556355 11676466.8 11758513.8 8168647.3 10120378.7 9909713.2 10817393.4 8179627.1 7426668.8 8826255.1 8997404.1 9102067.2 12482070.4 9666665.6 13556875.2 0 0 0 2572027.8 0 0 11295001.5 14250240.1 10817898.4 10488152.3 10210536.7 11171296.6 9001086.9 10399512.5 9390146.8 9725613 6970651.6 9912112.1 9322582.6 9110371.7 6798073.8 12027454.1 12637643.9 8281602.2 6958252.7 12054631.1 0 10553625.8 11154740.5 4499293.9 10715737.3 11802500.5 13787474.3 9519921.4 5437889.1 8825215.8 9407051 14435521.1 8552940.5 12183998.8 0 7679307.1 8829675.4 9299087.9 11445871.6 8280615.3 7872943.3 11624973.1 9385335.7 0 0 0 0 0 1265911.8 10233399.5 9925413.1 4626993.4 9449410.9 13156710.9 8037940.8 13114318.2 9983154.5 9702432.8 10516350.5 9721327.7 14020455.9 8778711 8078229.1 12470556.5 12456873.7 7297471.2 9630631.5 12825561.8 10023973.7 10806205.5 0 0 6570308.4 10933502.9 9314932 13005402.9 11828705.7 7549563.7 8725814.8 11488087 12146686.8 12384501.1 10187855.1 10174572.6 11148598 7900401.8 12307880.3 7899052.2 10854280.6 9853465.1 12672031.1 13211881.4 11565218.3 0 0 0 0 0 0 13132126.7 9462551.3 7915398 12222994.4 6467620.9 10637464.8 9648715.2 9418553.5 12046792.3 10458586.1 7816831.4 10977632.1 9997946.2 8185022.2 9938149.9 10713581.4 12658823.3 8251781.7 12022593.7 9153642.8 0 0 8902845.4 6401736.4 3828926.7 10356661.4 14425697.8 9357715.6 11724173.5 9973741.8 12283531.2 12304980.8 5170710.7 11149831.4 8818792.5 6782881.1 7176406.8 13254344.7 10830793 14207013.1 10243868.1 0 0 0 7003106.8 367.2458_27.1 C05472;C05481;C15322 Urocortisol;Tetrahydrocortisol;5beta-Pregnane-3alpha11beta17alpha21-tetrol-20-one;Cortolone;2alpha3alpha-(Difluoromethylene)-5alpha-androstan-17beta-ol acetate M+H;M+H;M+H Multiple InChIKey=AODPIQQILQLWGS-OBRSLYEHSA-N;InChIKey=JXCOSKURGJMQSG-AZQJGLEESA-N;NA 367.2458 27.1 3;3;3 367.2685_22.1 5175797.5 2885753.5 1371991 1394368 15414663 4112554 1553240.4 1405773.1 2103070.4 4316667.8 1752976.9 1661401.9 10609942.7 1539951.9 6808870.9 1488559.6 6767909 1469555.2 4926076.2 13896026.2 6108969.2 5188977.2 1499847.1 1312057.3 5092875.8 0 8088412.4 4610057.8 5028880 0 12178099.1 1352710.6 6485107.2 6534921.9 2232784.3 0 1468642.8 2460072.2 1581363.7 5748301.4 1527271.7 2044992.6 2637326 1620502.3 3726057 2399550.8 1575514.3 1548320.8 0 1434221.1 1394097.9 873070.4 613339.4 10089454.6 4768628.9 6186025.7 5519900.7 1079291.2 477873.3 3330941.3 3325606.3 5867977.7 361904.4 1392793.5 3341005.8 1771098.1 341327.5 4471825.1 4328028.5 803898.2 785307.7 4719837.2 1276750.9 2211635.3 10717401.1 0 495969.8 4053169 8838278.7 5354279.7 3486034.4 3107288.6 1428702.5 11721151.3 7712969 4883366.3 7607777.2 7180049.2 900522.9 3419592.9 635062.1 3946755.3 3705618.2 2195344.7 2736527.7 418923.7 6396837.4 500557.2 15589767.7 7004893.3 749736.9 10356239.3 8527463.8 8668341.4 5848514.7 4998329.5 4373393.2 3202907 987438.2 1433163.1 2280361.5 3909378.4 3724937.6 2806205.6 6810857 1889683 2419347.6 3392428.6 1377907.5 1357640.1 2989878 1698807.1 1064871.7 9095260.1 4766827.7 4487080.5 2356135.1 4075906.1 822877.8 1637411.1 845945 5440805.3 2751726.7 735612.1 878591.4 3629729.8 6856561.5 1714663.5 3332448.4 1355568.6 1894019.4 4070003.9 691056 2232664.7 3096199.8 1299167.7 10546114 17470349.4 10760376.7 2370895.2 14977068.4 0 7888303.7 10256086.4 1378994.7 2888698.5 4952747.5 1849188.9 378870.4 1651722.6 958804.3 905291.3 3577416.7 4930711.7 4551958.1 4464256.8 6582510.1 4678928.4 2994836 306615.4 4802635.9 3986226.5 7667482.4 0 0 5249119.8 4443473 3430177.4 3276564.2 830813.4 2096225 4025024.7 436676.7 4856426.3 9561789.9 7730170.4 6720782.5 1300938 805470.5 351768.8 372438 498387.5 2859864 1037166.3 5226771.1 4784343.1 13912694.7 8803630.9 440474.6 0 0 9279401.4 3567582.3 6534637.7 3728736.1 2934368.1 1003616.7 4239130.9 1339665.6 6811317.1 9171930.7 7777183.4 3918752.8 4892587.2 4930216.1 1756187.6 6487733.6 0 5975708 1072160.3 9121463.1 1719584.6 8503684.4 0 4372144.2 0 2205343.3 4716772.8 6697983.3 6416606 715409.1 3269461.9 8927272.7 2258621.8 2273042.3 5184232.3 6167882.7 0 2525316.2 5976016.6 3114688.4 10642936.9 7223728.3 16762021.7 0 1729856.6 4766069.7 367.2685_22.1 - - - - - 367.2685 22.1 4 367.269_227 1231359.4 0 0 1063728.9 0 888339.1 1062548.1 477168.8 947146.1 770254 1197559.9 985724.4 1441157.4 794337.6 781768.4 1095738.8 1239854.4 644584.7 1436197.8 862074.6 709087.5 1270461.8 538320.8 771460.2 1019499.8 0 1138283.8 688115.8 1342039.7 0 972422 638258 0 282019.7 553538 0 1129123.4 985531.4 1426854.5 1692145.6 775351.7 1344947.2 1281756.4 1037162.5 1165774.3 735529.3 714907.8 2174787.6 0 0 726985.2 0 0 0 648636.6 833311.9 1378833 790669 791921.2 1207654.5 1533347.6 646223 838311.1 1204757.9 922777.5 857333.9 409641.8 959196.8 755774.4 648268.9 1326817 1149639.2 1357414.5 1229384.3 0 0 954262.6 253691.2 581516.6 596924.4 849700.2 987644.6 756319.3 884549 416558.3 830061.6 890516.3 1180327.5 1322788.2 1066295.3 467696 1111454.4 1832610.7 1110020.9 1338843.1 1430766.4 1613265.8 0 0 0 1115111.1 0 0 963367 1315434 713464.8 1678983.7 837676.6 869939.7 1037596.8 905189.4 656803.5 1631481.2 979637.3 513521.7 1590854.5 147801 1711753.1 563855.9 1103062.5 879133.9 1313411 1128032.8 0 1002596.6 917320.9 652295.8 572944.5 952307.6 1098671.3 1004334.1 701654.8 660321.2 1461159.5 1386711.7 570425.6 842892.2 1056151.1 935590.2 1220971.7 1041200.1 1211793.1 1301351.9 1526641.5 1215850.3 559930.1 0 0 0 712248.8 0 0 518414 613001.7 1237018.9 642669.9 1408985.2 1434669.9 874416.7 595011.8 916963.6 621976.9 1144661.4 1893586.1 810128.7 1049827 1106769.3 1547144.4 1194662.3 633446.7 902302.4 1007500 0 0 0 0 651271.3 287337.1 1214094.7 722530.6 1601447.2 1381639.9 429952.8 559349.6 920771.3 900747.9 1349014.1 1022222.1 1060801.1 918138.8 1184002.3 1052036.9 927639.9 1456575.3 1092365.8 1494954.7 0 0 0 0 0 0 1096923.3 859890.5 1728886.3 1114672.1 428694.9 646317.3 1297334.6 0 1455712.5 468164.5 1400495.8 0 702355.4 294634.1 1226751.4 1345235.3 1300526.3 1560546.9 1474913.8 885244.1 0 0 720266.6 936728.7 0 721956.6 887552.7 0 870754.6 857320.3 1187009.1 1226932.2 1071408.8 752851 877001.6 663875 0 1268390.7 250682.7 734485.4 873169 0 0 0 993418.8 367.269_227 - - - - - 367.269 227 4 367.2835_25.5 0 0 0 0 0 2449107.8 849729.5 350764.5 1482876.1 3195545.2 498648.5 2395551.8 412906.1 915417 1549498.4 0 3746022 2296919.4 780141.2 1862197.9 0 3155396.9 1434656.1 0 1757840.4 0 0 0 1409730.2 0 6244431.3 716808.8 0 1694322.2 796051.9 0 904225.2 0 2140852.6 0 700386.6 1601306.7 0 1383875.8 1935963.8 2824152.8 1302949.6 2756149.9 0 0 0 0 0 0 0 0 1306210 1741428.6 0 916083.8 0 0 922913.7 1700595.1 0 4723362 990229.8 2058576.5 2886482.9 1105565.7 0 5195375.1 1865391.5 2444147 0 0 0 515463.6 1573465.5 3555676.9 0 1261118.2 0 1020179.8 1579918.9 1120220.9 1561006.4 0 1953170 513697.3 1147885.3 0 815419 1370742.3 1967073.2 2194861.5 0 0 0 0 0 0 0 1823059.8 0 0 0 7777196.5 1426738.6 0 979018.9 995138.1 1113894.2 1131259.5 0 0 1932201.7 0 1300295.5 2332911.4 990498.2 1810112.8 1943671.2 0 1678508.6 2081193.9 0 0 0 1650924.2 1669725.1 0 2014549.8 1812919.1 1463181.2 0 0 0 0 1328064.8 1328079.4 1328787.1 0 0 1371289.7 1471776.9 0 0 0 0 0 0 0 147310.5 811843 203730 1980008.4 1737442.8 230041.6 0 2340921.6 1450419.2 388633.3 0 1139537.1 1892739 1836338.2 3094794.6 1113641.8 3866925.4 747152.5 0 0 0 0 0 0 0 0 1907213.7 4700725.5 0 2798950.9 2232108.3 2842166 298903.4 0 0 0 1017883.3 1957720.3 960967.5 2085701.1 1545718.8 0 1586467.4 0 0 0 0 0 0 0 2852507.8 0 946712.3 0 0 0 0 0 1777378.4 3797006.4 0 1055708 2572030.2 0 0 0 3401846 1850548.6 0 0 0 1871922.6 0 0 732641.6 0 0 0 1285638.7 0 0 0 1213174.8 2505735.2 0 0 2306484.4 749932.1 0 0 0 0 0 0 367.2835_25.5 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 2M+Na;2M+Na;2M+Na;2M+Na Multiple InChIKey=GHVNFZFCNZKVNT-UHFFFAOYSA-N;NA;InChIKey=XINCECQTMHSORG-UHFFFAOYSA-N;InChIKey=YYZUSRORWSJGET-UHFFFAOYSA-N 367.2835 25.5 4;4;4;4 367.335_27.6 15433574.2 27878922.1 29120904.4 26215089.3 10623406 8817103.6 6364009.1 11628998.3 8132183.8 6860824.5 220963462.8 7277521.8 15149842.6 7850624.1 8024812.9 21825953.7 10397512.7 11220631.5 49863984.3 9748687.5 8349425.6 6421224.8 6169018 62055308.3 7877558 27767541.8 26292049.7 166803388.7 6305024.3 177796961.9 11426413.5 11414966.5 107580363 7140634.3 7157516.2 90853312.7 59622737.9 7036894.5 9377652.7 21677530.9 5850976.9 8036758.9 11074640.2 8632172.9 6130925.4 8640902.6 23881847.5 9672851.8 30368954.4 29802240.7 39372460.3 54770884.8 47667177.4 48830598 16883338 19044781 1491390.1 2197379.8 726678.4 3826976.3 7408190.1 104633008.8 21084066 16574041.1 10616647.1 8297647.5 5382157.8 1926326.4 14123449.5 5448278.6 144266831 17505570.9 0 1303708 61306487.5 60240989 8937239.2 0 9984149.8 10862735.9 91610547.2 2889067.9 3717533.2 20487745.4 4553960.2 6260850.4 4423185.6 5716343.8 1556362.1 5460114.3 0 151705881.5 3811655.7 0 20034236.2 7467702.1 9669771.2 64092802.3 61459439.5 84221427.1 34411782.7 36374305.8 36018540.6 0 18034827.8 15060298.7 13539425.9 1651118.5 5096070.4 5229974.8 2991410.5 13418304.2 6016671.2 6751737.7 140484247.8 0 101550011.5 166196859.4 5278892.9 1300040 5977012.6 165749873.6 13351754.1 34009553.2 2069940.3 6534521.3 4412467.9 11171664.6 140504076.5 4307361.5 508640.6 62341531.6 10773394.8 15310537.1 2140257.6 42359417.8 9844839.6 0 1212110.2 6312369.7 3056812.4 1539076 37942497.2 9615668.2 6059609.6 3014126.7 13442883.2 10075531.7 40139623.9 56934319.9 21649039.5 47178857.4 20510799.5 63899265 0 3388795 1359260.9 2893503.7 33646201.4 1722201.7 0 0 91974728.9 3183179.5 102584364.3 0 4998396.4 5184232.3 157636546.7 3065447.6 12286.7 1314905.3 0 32614094.5 69836690.9 126925290.2 128412394.7 1967609.9 3405427.7 823644.4 41231218.1 0 4249963.7 8596302.6 26541248.8 4824011.9 5489093.9 6577425.1 0 15584180.6 0 9194106.9 14096686 34782761.4 2154585.8 5832683.2 33116588 35825909.1 99456225.9 56883671.8 43296659.8 38344181.7 12192639.3 11980880.3 13934792.3 9478218.2 6622659.9 12592480.7 3279677.5 142083259 5791658.8 5529141.3 4407116.8 4056416.1 7539210.8 5756123 7555773.1 4522276.4 4725498.8 14178130.6 14058168.6 6224668.4 38676927 35827781.2 12385906.9 9880421.8 175007190.6 6261003.4 12840791.7 5035583.3 5430660 9323012.9 1506999.4 14295989.6 0 7126704.2 2032270.4 12871299.5 200149567.9 11583229.8 6606200.4 10858906.5 11018935.4 48854126 40994380.5 76314989.1 25666773 367.335_27.6 C09989;C13828;C14641 Tecostanine;81114-Eicosatrienoylethanolamide;N-(8Z11Z14Z-icosatrienoyl)-ethanolamide;Cholesteryl oleate;Cholest-5-en-3-beta-yl oleate;Cholesteryl cis-9-octadecenoate 2M+H;M+NH4;M+2ACN+2H Multiple NA;InChIKey=HBJXRRXWHSHZPU-PDBXOOCHSA-N;InChIKey=RJECHNNFRHZQKU-RMUVNZEASA-N 367.335 27.6 4;4;4 367.7822_54.4 2859695.6 1945645.8 1291389.3 1530327.1 1092750.4 3866428.7 2234990.8 1079952.8 6334471 1359275.2 1039341.1 2749335.8 2406634.8 7768872.8 3490501.4 2121038.5 1295056.1 4748274.3 1533020.1 1747855.1 7602396.7 11736485.4 2538629.4 1221777.2 1345606.1 1538993.9 1357420.4 3935198.1 2004315.9 2033091.4 9639741.8 2947245.1 2025003.2 3089904.4 0 1738632.4 3674823.3 1540225.9 14870954.6 1535887.1 1974399.3 1160604.3 4110004.3 1458648.1 1298309 1425936.3 9932238.2 5197838.5 1212342.8 1663799 0 1057189.4 919979.2 2439097.9 1003024.4 1693621.7 4474214.6 5328477.3 993554.5 2971584.9 3417319.5 846686 2626160.9 1538217.4 1017685.9 988335.8 1364543.6 923531.9 1175977.1 4427125 3231317 1619547.7 7295356.4 1177694.1 0 3819794.2 0 0 7691780.2 4020357.6 3705051 3603744.2 0 4755099.6 990066.6 0 1017679.1 6473130.4 13874313.3 5686017.1 3685918 1294284.4 1159265.7 5906303.1 14707848.9 1796980.8 2839349.1 1179109 931151.4 0 1949021.2 1438708.8 1283965.3 0 1341573.4 6055081.6 5721658.7 3295464.5 3535970.1 2502519.9 0 0 0 7202857.4 1248818.9 1803914.3 3114483.9 4062337.4 2900866.3 1858861.2 1429357.4 2761520.8 2822566.1 0 3552317.6 10269870.6 0 2575226.1 1049153.2 1033429.8 3025134.3 3264191.2 1176882.4 1633765.5 2437348.4 3260966.2 5640522.6 0 1501828.5 1673628.7 3371559.8 1360662.2 1747381.9 1236253.3 1656583.1 17617713.8 1386824 10342436.4 0 1247050.3 0 1143576.8 1251984.6 932775.8 3386283.6 2352756.2 3182456.6 8046021 3583090.8 2135281.9 650157.8 3663917.5 934317.3 6368847.6 1736905 1528506.1 1113329.2 1105298.7 6132144 1687367 2218976.2 846132.7 3357173.6 2115253.6 1919277.4 1299142.8 983832.9 6199352.9 4313788.8 455140.1 810166.4 6504795.7 1618210.4 16431412 7561147.5 7994647.9 9143904.4 786699.2 5849943.1 7358887.6 1940334.4 6415945.4 1118388.8 3676699.3 1241261.5 1861630.5 0 0 1183439.6 3004435.5 5711594.5 1023335.6 1539563.6 0 1530266.2 2559428.2 2473070.9 1820593.2 5424586.9 980352.9 3855256.3 1875041.1 2606838.3 11993639.9 4656763.1 2488885.1 5104284.1 3837597.8 3100198.5 2621008.2 733140.4 3502975.7 8816284.8 4501954 8315720.6 2929975.2 741842.4 1653579.2 1313738.2 942183 946208 1940908.2 441754.3 1243969.6 0 3724038.8 361300.9 1864392.1 4193060.2 11664275.5 1040105.2 1562983.6 7749480 1003166.8 1424143.2 2934445.5 1237833.6 367.7822_54.4 - - - - - 367.7822 54.4 4 367.8971_54.5 0 4695156.3 3345545 1328876.9 1311568.1 1657563.5 1790733.6 2455204.5 2744245.5 2119217.2 1118173.5 1106315.9 1589220.7 1752015.7 1241345.5 1444810 1464889.4 1698444.5 1079045.8 1868748.7 1578649.3 1571587 1716420.9 1149433.9 1315004.4 2277314.7 3435784.4 657742.4 2410025.3 635306.9 2072067.7 2279987.9 0 1117312.9 2230052.2 1285705.8 1957786 1481785.7 1885789.3 1068800.3 2003103 1483228.1 1581337.3 1469168 1547804.9 1848780.1 1538739.5 2070089.4 1481904.5 1776470.9 1596746.4 2193103.4 1784333.2 0 2769769 1077039.8 1739058.9 2011500.2 1447861.2 1811808.6 2387853.6 1851783.7 1828577.3 1153675.4 2124890.9 1840222.5 1510477.1 1808316.9 1579028.5 1671474.9 2443763.6 1282439.1 1419425.4 1383255.9 4131788.3 866278.2 3692434.7 1330350.7 1361625.8 1522113.6 1087022.7 1375353.5 1562002.1 771331 2399089.2 2037988.9 1656401.5 964704.9 1853226.4 441106.9 2061711.7 813886.9 890562.3 1747726.6 1162600.6 1871786.8 1428837.4 2258102.2 2329718.9 2011066.3 2322347 2799791 1831826.1 864117.5 1920747.3 726941.4 1577803.8 1109512.1 1648017.8 3381075 1756797.6 2150249.3 1863865.7 1471507.1 911244.7 1215567.5 1094003.2 1273562.3 1788877.9 1635451.4 1877210.8 2195755.2 1716247.5 2643327.8 3670571.8 1489164.1 3574144.6 2126050.5 908320.4 1777866.2 1309937 1138227.7 1864309.8 1968615 1448750.5 763634 1705085.5 0 1402155.8 1159999.3 1663281.3 1170404.9 1909943.4 1446191.8 1691009.4 2643349.3 1317027.1 2856053.4 1246074.8 1217445.5 962976.7 3625679 1536872.4 2302619.6 1286846.6 2255440.4 1881016.8 1496614.1 910753.3 1165879.5 1694397.7 2252566.8 3201168.8 2211226.4 1026934 1176752 1132336.5 1494710.2 1633473.3 1701437.1 1640108.6 1433953.6 1550830.8 2635356.5 4109162.8 1477521.1 1154572 1430489.7 1555643.5 1351245.4 1014285.5 3520067.5 1543355.9 1670270.9 1706033.8 1806943.2 1356052.3 1185168.3 1177487 1363088.7 1288024 1303777.4 1554655.2 2203157.1 1546543.9 1877238.9 1678875.2 0 2928565.2 2951341.6 2491384.8 1632383.7 3097827.7 1802217.1 1489220.8 1900042.6 2636493 1660913.1 1333051.3 675799.1 1209091.5 1110607.1 2164903.2 2044873.1 1598542.4 1587301 1813636.5 1318358.5 0 1884778.7 1854740.7 2005680 2591568.4 1717782.3 1477706.5 1612273.3 882264.1 1344588.1 1317498 1398000.1 1439602.9 1472196.3 1099842 1383878.5 0 1916640.4 1623727.4 1347931.8 944841.3 1302812.6 1224135.2 1969257.1 1461827 2843613.8 4515180.9 2906785.1 959021.6 367.8971_54.5 - - - - - 367.8971 54.5 4 367.9913_164.7 816036 49229362.8 34978622.9 39378263.3 1903108.5 777236.9 609763.5 366493.7 0 320455.9 382354.1 330952.5 596652.1 0 333048.9 0 278587.8 279095.2 280290.8 278447.9 279273.8 322241.8 280524.8 298932.4 0 50206341.7 47010979.8 2713971.9 952018 448075.6 365080.5 386969.4 278648.3 278581.3 363753.5 352225.8 0 606919.4 293572.8 290587.4 515791.2 277818.7 278354.2 279480.4 281027.8 281488.9 282220.5 278863.7 0 34123337.4 30081153.8 34774449.2 41616338.9 30386681 10133466.2 945013.1 39214 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 57696658.5 30434905.4 6494350.8 584827.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41035336.7 29338836.8 31438146.6 17758638.9 18059121.7 17265508.3 8094373.4 1178135 933392.5 584219.9 621846.7 703952.4 0 369820.8 319012.8 319271 0 455681.5 0 544806.2 994340.8 329166.1 404434.5 0 318911.5 0 41128890.6 4920006.3 490580.1 582766.9 316381.6 376635.4 471021.5 414453.7 342606.9 404713 0 435477.2 0 316287.7 0 568898 342921.8 429378.6 315699.8 0 0 315864 322999.1 68938845.7 51423511.9 24261955.9 20330087.9 23583921.4 13269955.8 1396354.8 851630.9 641388.4 597205.3 668772.6 569084.7 570871.4 0 0 570817.2 569935.4 0 0 757731.2 566677.8 578752.2 608833.7 0 570060.1 568038.7 570502.4 56887123.7 13358053.3 1748514.3 830715.9 972288.3 750953.1 648472.3 760827.2 627128.9 571312.8 572779.5 788383.8 759923 571516.1 653554.5 827878 631819 0 635282.2 1870062.6 0 653749 576197.2 73862227.3 28896897.3 22614991.6 32299569.8 18243946.4 20002507.3 6997593.2 393350.1 169066.1 328635.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 57605896.1 40511191.1 9093798.2 1175414.2 558202.3 0 0 0 0 0 0 0 0 203609.9 0 0 0 0 0 0 1068532.8 47890778.1 34757020.8 28732571.9 5310821.4 367.9913_164.7 C11028 Phosalone;Agria 1060 A M+H Unique InChIKey=IOUNQDKNJZEDEP-UHFFFAOYSA-N 367.9913 164.7 3 367.9917_68.2 6148149.1 7093929.4 7113036.8 7710113 6814251.8 14520443.5 8770051.2 8015215.1 7669309.3 7645194.7 10970683.6 8337337.3 6592985 7867499.4 12340664.6 6685222.7 7227074.4 7072025.5 10140551.7 8646610.8 8037035.7 9102682.9 7374788.4 7374244.3 7433068.6 7293116.5 7044932.2 9152134.8 14647512.8 11248134.6 8869527.4 8104578.1 7904814.2 6593663.6 8140826.7 8243126.6 8209860.1 8590087.9 9588227.9 7128524.3 6265626.1 7128526.8 11223213.8 8534416.4 7942169.1 11187979 7860843.6 8029506.2 19325837.2 7216505.1 9476456 9277873.6 8034830.7 10163534.1 6774223.4 8745296.7 14459341.9 15487396.8 10741389 8689329.9 9103130.8 11885461.2 8965005.1 6014306.7 8848293.4 8662814.8 6006750 8487514 10319671.3 8096564.3 10557905.5 7004500.1 9587471.3 10329367.1 16707121.9 8771465.1 7519492.7 12212915.9 14119968.3 9836621.3 7340401.1 10181490.4 8586837.1 9262208.5 9009762.4 6436431.2 8680196.3 6919868.2 7800815.7 5697287.4 7617399.6 5045034.6 6814452.9 8919992.4 8127918.5 6937554.6 6440411.5 6835540.6 6702078.8 7732049 9124977.6 11083287.8 7156444.6 8660221.1 14609412.3 17035924.9 13758346.2 8179005.1 6974589.2 11112561.2 10206751.4 9373009.7 10096463 8484186.7 10481277.8 7671258.9 6992119.6 7592503.7 7604841.4 9032683.9 6798214.8 9187363.6 8200318.4 7004712.7 9561933.9 6782365.2 5089396.7 9333929.3 9546397 9031366.5 8122583.5 6072981 9209462.2 9294808.8 7373642.3 6091357.5 10018177.9 3490566.8 8776816.9 6914432.9 6459752.9 7391228.7 7541809.9 7079784.3 9259926.2 7544190.9 10141689.3 10202349.2 11996805.4 6888238.9 11260396.2 5771228.1 6082308.3 10025341.5 8709429.8 8604380.1 8939604 6539904.5 5829510.7 7124176.1 7855968.3 7659758.2 6988368 8518375.3 7289303 8687854.6 8634406.2 10281886.3 10212175.9 9823722 9344152.3 8265611 7532781.3 22695066.7 6185257.6 10621409.3 12890916.1 10211413.3 8977779.7 8637740.6 10872154.4 8024404 10209459 8467035.2 9248757.2 9006341.4 8290056.5 7886860.2 8748946.4 7800992.4 7794469.2 9624020.5 7636727.7 8427033.1 7615456.5 8400964.4 9577093.7 5298290.8 8592041 8110419.5 6588764.6 7007746.4 10609818.7 13318814.7 14570427.3 12205249.2 8194083.1 14797383.7 10605793.4 6181390.5 7545670 7354090.7 9304902.5 9674854.3 8767401.2 8209455.5 10089325.7 9233742.6 8345637.5 9049360.2 8149139.3 8431318.3 7912399.8 7318759.8 11929482 10305480.6 15529146.4 10418841.9 11627123.1 8034693.4 8908913.3 5684160 8571234.9 10565607.9 10559644.9 6563745.3 7382606.5 9170813.3 5711111.5 11131386.9 6887406.5 7219978.9 7868190 6504487.5 6181039.2 6200734.8 5640500 367.9917_68.2 C11028 Phosalone;Agria 1060 A M+H Unique InChIKey=IOUNQDKNJZEDEP-UHFFFAOYSA-N 367.9917 68.2 3 368.0535_68.9 0 0 0 0 0 1019901.4 1253304.7 335786.2 1140840.3 0 0 2599090.8 1203562.8 651304.7 1568754.7 304447.5 0 227606.5 0 0 0 0 705728 0 1557642.2 1047600.1 0 840107.5 3869156.8 0 254684.1 1974106.2 0 546328.5 1283321 3081818.7 0 0 906981.6 1035106.7 0 0 0 0 674808.6 717525 0 0 2607243.5 2700324 0 0 0 0 355355.5 245285.2 621544.1 509342.9 927860.2 2567014.4 0 0 0 1102937.2 1477744.3 3190438.2 2438772.2 0 0 0 0 0 0 0 0 0 723874.2 733049.9 1473718.9 0 724512.1 945954.5 0 0 0 2078789.7 0 0 2604228.7 0 0 644012.5 0 648918.1 0 0 0 426856.3 0 0 3466691 509473.7 0 936875.2 1339734.9 905199 0 482358.1 0 0 0 0 0 0 0 645534.2 0 3893116 0 0 0 0 0 0 278784.8 0 1797775.9 617430 0 840515.7 0 0 0 910237.5 758762.2 1636766.2 0 0 1703011.5 0 0 1450217.6 0 1969778.8 0 0 0 0 0 0 1339473.9 4349390.9 1286922.5 642916.1 1665887.2 397238.3 1801308.8 961439.6 0 0 0 606738 0 0 0 1510164.1 0 0 0 693174.3 0 0 325341.5 1832570 1154159.9 631287 1390977.7 0 0 0 0 0 0 0 0 0 1179517.9 0 993717.7 0 0 0 0 0 0 0 490310.9 0 2776143.7 0 0 632009.7 807975.1 2362082.5 921119.9 1727189.1 610032.5 1681563.7 0 0 383817.5 0 0 0 0 0 737824.1 0 0 0 0 0 622010.3 3684162.1 962526.4 0 3935506.7 1246096.6 723360 0 0 0 0 0 0 0 0 2253814.7 1323519.2 0 0 0 0 2012668.8 0 0 2058498.5 368.0535_68.9 C10981;C19000;C20170 Vinclozolin;IPSP;Benzoyl isothiocyanate M+2ACN+H;M+ACN+Na;2M+ACN+H Multiple NA;NA;NA 368.0535 68.9 4;4;4 368.0914_81.3 0 0 0 0 2148192.2 513168.8 1008375.9 807395.7 509209.4 0 0 1920101.7 555589.9 0 291643.2 873170.7 129530.3 299928 0 0 274913.9 0 316554.5 0 929127.1 0 0 1090576.6 2283915.7 0 627242.1 263676.3 0 1134835.3 584471.7 0 628584.8 374956.8 290277.1 286416.7 425910.7 352631.3 444063.3 0 0 0 0 0 1145572.7 2323683.2 0 0 0 0 1052595 673748.4 0 2030345.2 0 0 0 0 1249118.4 1768674.9 0 0 0 0 0 484396.8 0 125208.4 0 0 0 0 1333562 361674.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303365.1 0 0 0 0 0 0 0 0 0 0 2037256.3 0 391199.5 0 0 480177 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 785534.4 0 0 0 0 0 0 0 289538.1 691753.4 0 0 1145156.7 0 281400.8 0 0 0 0 0 0 0 0 0 0 0 646268.1 606836.4 202298.8 722265.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2047044.6 0 0 0 0 0 322337.8 0 0 0 0 0 0 269165 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126636.7 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 469276.8 0 558922.3 0 0 0 643285.6 0 0 0 523811.6 368.0914_81.3 C06809;C07122;C12397;C12876;C18838;C19256;C19442 Acetylcysteine;N-Acetyl-L-cysteine;Melphalan;Tetrangulol;Tiopronin;Dehydrogriseofulvin;Merphalan;Sarcolysin;Medphalan;D-Melphalan 2M+ACN+H;M+ACN+Na;M+ACN+Na;2M+ACN+H;M+NH4;M+ACN+Na;M+ACN+Na Multiple InChIKey=PWKSKIMOESPYIA-BYPYZUCNSA-N;InChIKey=SGDBTWWWUNNDEQ-LBPRGKRZSA-N;NA;NA;NA;NA;NA 368.0914 81.3 4;4;4;4;4;4;4 368.1275_85.8 0 2395938.4 0 763441.2 0 957182.2 1978030.3 1056031 893026.9 1227394.8 0 1609144.9 705324.9 1278038.9 1270852.2 660330.6 840256.1 1038760.4 728296.2 926849.8 690216.9 577605.4 613631 0 768601 0 1390076.1 633379.9 876715.7 0 605709.8 1490461.2 0 735176.7 924803.3 0 900776.2 750984.5 1059151.9 943731.2 1451957 802362.5 862403 0 0 0 0 0 0 447735.7 0 0 0 0 1373262.3 1033512.8 779525 830882.8 436090.6 1320516.3 1546468.9 0 0 841241.1 1360964.3 577238.7 0 567975.4 293805.2 540271.9 0 790685.1 605989.6 0 0 0 990034.7 1800857.1 0 628660.7 0 1290238.2 1520790.4 1220793.3 691668.3 1984456.1 856428.9 619900.9 1090112.9 852643.1 1111940.5 660564.7 759871.1 773374.7 886467 832834 1139757.2 0 827117.8 0 463674.8 639165.6 517458.2 1039687.5 503162.5 726929.9 925988.8 886462.3 1018994.7 1018640.2 1099882.9 769585.9 1204836.7 751442.7 968585.1 492876.7 1045498.6 2319286.2 987380.4 884487.3 743134.8 1953021.9 937290.1 672971.1 1533606.5 831481.7 1011611.9 899497.5 1096953.1 1076892.8 942260.3 714507.7 1158560.9 1042843.5 883196.4 852539.4 2328663.8 0 1646851.6 931331.6 910113 997570.9 601657.9 1570651 1084056.6 1194926.7 0 742148.5 0 0 0 336213.5 1275954.8 993558.2 1709563.2 1437290.2 666345 804595.9 585421.1 850126.2 1023994.9 852287.7 894992 873536.4 2357706 1419947.8 936723.7 1132564.7 2142758.5 1158145.9 918219.6 660633.5 886439.5 0 436550.7 780310.4 903121.5 743240.3 881536.5 996834.7 924445.3 870287.4 1342968.5 1099955.8 995076.4 736279.3 603127.2 685323.9 1097585.6 1027330.4 1032190.6 1122754.8 785755 1261724.4 2320959.5 1191674.3 806313.4 815291.3 666705.8 740297.9 580073 630805.4 937904.1 2340842.8 1022721.6 958941.5 1109244.2 1578903.4 897709.2 0 0 858003.8 634578.6 1861041.6 1067750.1 883956.7 987963 1677134 884738.4 1150366.2 966008 2434041.4 0 0 996605.3 885125.2 1302090.4 994812.3 841319.2 1570706.7 1463339.1 807757.7 922252.7 744332 0 760854.8 797978.7 957934.1 1139911.3 1215528.2 799849.1 1335947.5 837817.9 587046.9 546563 743855.7 684147.6 368.1275_85.8 C11562 N-2-(4-Chloro-phenyl)-acetyl-N-(47-dimethyl-quinazolin-2-yl)-guanidine M+H Unique NA 368.1275 85.8 3 368.1541_71.7 0 1356496.9 178082.6 1169772.8 0 975590.4 0 0 228906.7 676220.7 0 0 1507414.2 770363.8 251679.6 791840.2 1444988.7 298119 642362.2 443350.9 416753.2 105347.2 856882.4 0 341923.8 0 0 527025.2 1378639.2 0 1000729.9 0 0 142210.8 1259678.5 0 620005 1187941.6 0 0 0 166035.6 296763.3 0 1190526.2 0 0 0 0 152099.3 526270.7 0 0 0 0 429041.6 289669.5 505249.8 335317 394584.1 598601.1 0 864421.8 529071.8 299031.2 488720.8 457666.6 227602.7 527128.8 350758.7 0 1009778.6 702405.4 0 1089070 0 711645.8 2326745 332755.2 2435091.2 778681.1 160827.6 874042.1 0 326047.5 748812.6 1626880.5 449286.4 949097.6 419680 0 455542.9 297307.5 0 561387.9 721990.2 531970.9 0 0 0 294148.2 0 0 304459.6 379585 367869.1 0 1522689.6 211666.4 1537083.4 678318.3 935386.6 796558 0 0 496483.8 1191066.9 0 858452.4 1119223.9 1007592.2 0 1292410 182352 1066378.6 272729.6 0 231793 786672.2 66754.4 0 718375.1 1174908.8 1217190.5 159448.4 1098592.9 0 170938.8 1529644.2 1688139.5 459255.9 779999.2 787.1 0 0 0 0 40435.8 402901.1 0 0 112078.2 229531.8 0 0 0 604333.1 0 670867.2 1601897.3 422573.2 576745.5 0 0 0 1015641.4 175734 0 0 0 1684305 0 157638.1 383061.7 194813.8 0 0 1166085.6 1532912.5 0 0 1801689.4 335869.2 0 399481.2 0 472610.2 0 1091182.9 717030.5 0 667554.5 1319821.6 438978.4 0 354353.7 0 158492.6 842124.6 412462.7 409961.4 0 0 0 1350097.9 0 272631.4 490869.1 0 750864.3 434434.2 0 287060.6 303115.5 738797.1 557548.9 0 2437130.9 995128.7 0 0 0 0 0 0 0 875815 0 519397.3 0 1552812.1 0 916107.6 1315318.5 253282.1 846815.6 0 0 1021427.5 0 1338867.2 0 0 549429.6 203609.1 295027 1626470.4 368.1541_71.7 C02538;C04332;C04489;C08244;C08246;C08247;C18884;C19635;C19758;C20354 Estrone 3-sulfate;67-Dimethyl-8-(D-ribityl)lumazine;5-Methyltetrahydropteroyltri-L-glutamate;2-O-alpha-L-Rhamnopyranosyl-D-glucopyranose;Neohesperidose;Robinobiose;Rutinose;Prodiamine;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 M+NH4;M+ACN+H;M+H+NH4;M+ACN+H;M+ACN+H;M+ACN+H;M+NH4;M+ACN+H;M+ACN+H;M+ACN+H Multiple InChIKey=JKKFKPJIXZFSSB-CBZIJGRNSA-N;InChIKey=SXDXRJZUAJBNFL-UHFFFAOYSA-N;InChIKey=HVRNKDVLFAVCJF-VJANTYMQSA-N;InChIKey=VSRVRBXGIRFARR-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA 368.1541 71.7 4;4;4;4;4;4;4;4;4;4 368.2129_29.3 907677.7 2352401.6 3801656.5 0 0 0 0 0 0 0 5268228.5 0 0 0 0 0 0 0 0 0 0 1662208.6 0 0 0 2724781.8 2242927.7 0 0 5223613.3 0 0 0 0 0 0 2543852.2 0 0 0 8708180.7 0 0 0 0 1387962.5 0 0 0 0 0 1527202.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2166388.4 0 0 0 4524494.1 0 0 0 0 0 0 1541170.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2574371.3 7950395.1 1558961.8 0 6575209 4158919.3 0 0 0 0 0 0 0 0 0 0 0 3380597.1 0 0 0 0 0 0 1905099.4 0 6079342.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3599314.4 0 1520859.2 0 3154370.1 0 0 0 0 0 0 0 0 0 0 0 0 0 3535332.9 0 0 0 0 0 0 1194553.7 0 5365331.7 0 1089101.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2867314.2 0 0 0 0 0 1690505.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5246042.6 2474540.7 0 0 3978661 0 0 1444195.1 0 0 0 0 0 0 0 0 0 0 0 0 0 3162607.9 1675773.3 1985226.4 0 368.2129_29.3 C07919;C09152;C10612;C13847 Metocurine;Echitamine;Pleurostyline;CP 339818 M+2ACN+2H;M+H-H2O;M+H-2H2O;M+ACN+Na Multiple InChIKey=JFXBEKISTKFVAB-AJQTZOPKSA-N;NA;NA;NA 368.2129 29.3 4;4;4;4 368.2431_18.4 0 6473068.3 4365120.5 4821235.6 0 0 0 0 0 0 58004379.8 0 0 0 0 0 0 0 14264465.7 0 0 0 0 25926872.1 0 5757373.7 6294052.7 10711674.9 0 68277164.7 0 4292103.5 33374754.8 0 0 24756131.7 25279703 0 0 0 0 0 0 0 0 0 0 0 3453057.7 0 6207466.1 9154847.8 0 0 0 0 0 0 0 0 0 30197238.6 0 0 1700134.4 0 0 0 0 0 32185554 0 0 0 9020551.7 7377002.5 0 0 0 0 17940069.6 2048523.1 0 0 0 0 0 0 0 3021766.3 0 29358642.1 1225364.9 0 0 1221401.2 0 6271730.8 7061897.8 13111822.3 7900151.1 3604032.5 0 0 0 0 0 0 0 0 0 0 0 0 38261645.2 0 27641583.7 35631732.9 0 0 0 45314596.6 0 1886594.9 0 0 0 0 26446714.4 0 0 4378574.3 0 0 0 10073073.4 0 0 0 0 0 0 0 0 0 0 0 2218925.9 3828715.3 3705579 5715491.5 425029.2 0 18907247.7 0 0 0 0 468090.7 0 0 0 20167270.3 0 56040004.6 0 0 0 30071682 0 0 0 0 6663191 0 49088874.1 27135112.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4223063.9 4223397.3 2753822.5 9371304.4 10888800.8 0 0 0 0 0 5746516.4 0 0 28183271.9 0 0 4264132.4 0 0 2882549.7 0 0 0 0 0 0 11970826 5420032.8 0 2830263.9 62952565.4 2878702.5 3256960.9 0 0 0 0 0 0 0 4096031.1 0 48001079.1 2873467.2 0 0 2895985.5 7498375.8 6399422.3 12143806.1 0 368.2431_18.4 C06861 Buspirone M+H-H2O Unique InChIKey=RAPZEAPATHNIPO-UHFFFAOYSA-N 368.2431 18.4 2 368.2796_25.8 28530915.9 7870224.7 28531106.6 12176771.5 31985111.6 93213224 66942176.3 11189531.9 86984949.9 148823951.8 41041963.5 44370242.9 16274468.3 17288504.2 25414580.5 14974912.7 30081768.2 58975877.5 61919858.4 50793063 115408560.2 138135168.6 55999315.9 28922568.5 46985028.9 30014948.1 33462541.1 51142268.5 162045521.3 57104224.7 39786383.6 25770260.1 97588193.7 96578045.4 48805372.6 32313932.9 58964668.3 49538132.5 19186933.6 51448993.8 20149286 103651687.7 85153148.1 52506791.7 137768902.7 91129907.9 31668919 25187956.4 20843699.1 28819982.2 15447183.4 11808575.7 31194331 37339878.4 102984448.2 36276727.1 40308873.2 62314930.8 19703460.9 31814777.9 36528092.7 71921481.6 25795817.1 66162719.7 39700811.6 181328781.5 21168355.5 50204873.5 29223387.6 100060806.3 45636383.8 149480995.5 58769204.1 127878496 35280628.9 31555649.6 47995297.4 59170044.7 50590541.3 46571662.4 62067083.7 30458982.7 75641417.7 22436709.5 63339716.9 22307248.2 70372761.5 30097545 63279362.6 59764704.8 11472249.6 30178944 16510197.7 47642230.7 29685937.3 51865710.1 112210436.3 35495380.1 29102513.8 14735194.7 12610719.1 20647605.2 24435700.6 43646212.1 107785053.2 83550001.2 49938932.9 66972731.8 61730827.3 85435526.8 79881735.1 26358027.1 110265975.7 32772691 83605427.2 57644204.2 110444405.8 26467125.3 67314683.9 58642212.6 18767755.7 54679134.4 38888503 26609040.2 50158539.6 59546225.2 65725669.4 24452258.9 31936799.9 50284896.1 16372025.8 226857598.6 90889283.7 37748322.9 23278552.3 96328591.7 27772517 35180107.7 44653779.6 49650244.3 79433907.5 114590717.1 21191268.6 16529839.7 124146844.1 51200389.3 27559829.7 26285443.7 14410979 18464862.5 35906220.5 11257054.8 42502240.8 21436526.5 71915043.6 17459841.5 36012539.1 28296003.2 21106400.2 71009502.3 53322779.5 47812523.1 25110574.8 49068152.9 104706769.5 193915893.9 70140116.9 52309078.9 37037227.8 37195690.2 30986626.4 63615604.6 33612884.2 38980607.4 16258759.9 41024623.1 34185048.5 42290681.9 165621062.2 71827340.9 98240480.2 60534221.2 33665264 66334869 56922402.7 26574518.8 153948239.3 48483621.1 55025324.6 31882329.8 28780689.4 22402449.2 80283384.7 58635092.8 147584184.9 39333157.6 37054745.6 38964357.8 20868508.5 30157147.1 36517544.7 34889055.1 61320012.4 49038976.1 50791298 57031890 48644437.1 40905436 97872106.3 48920726.6 46738364 53315984.8 83801839.8 35225738.3 69103794.3 38474850.1 304994278.4 74255188.4 34057999.7 60588435.5 72857500.9 56288234.7 34570626.8 34131435.2 34245799.4 55185484.7 47655977 55481746.5 40628324.8 39277161.5 90879565.7 46157318.9 38616143.7 40154597 39241775.1 44314847.3 34373563.8 54000590.1 57336967.4 44625156.6 30587242.2 51209416.5 39985375.2 32799994.8 33423733 28088618.3 37484796.7 368.2796_25.8 C05476;C05483;C14594;C15140;C15368;C15403;C17496 Tetrahydrocorticosterone;3alpha20alpha21-Trihydroxy-5beta-pregnan-11-one;3alpha17alpha21-Trihydroxy-5beta-pregnan-20-one;Tetrahydro-11-deoxycortisol;33-Difluoro-17-methyl-5alpha-androstan-17beta-ol;5beta-Pregnane-3alpha17alpha20alpha-triol-11-one;Pregnanetriolone;(3alpha5beta20S)-31720-Trihydroxypregnan-11-one;3alpha11beta17alpha-Trihydroxy-5beta-pregnan-20-one;Tetrahydro-21-deoxycortisol;(10)-Gingerol M+NH4;M+NH4;M+NH4;M+ACN+H;M+NH4;M+NH4;M+NH4 Multiple InChIKey=RHQQHZQUAMFINJ-DSCSGEDNSA-N;NA;InChIKey=UPTAPIKFKZGAGM-FAIYVORSSA-N;NA;InChIKey=WKFXHNDWEHDGQD-ZQRGSSBZSA-N;NA;InChIKey=AIULWNKTYPZYAN-UHFFFAOYNA-N 368.2796 25.8 4;4;4;4;4;4;4 368.3392_27.2 4150696.2 8360231 7928339.6 8448466.7 3420960.4 2425363.5 0 3137570.8 0 0 66189365.9 0 4292733.6 0 0 5730769.8 3283301.8 3347531.9 15718453 2576715.3 0 0 0 18009014.6 0 7663739.5 6983170.7 48618287.9 0 56024156.1 3007294.9 3288757.2 30652719.1 0 0 26666917.4 18154790.4 0 2869730.7 5878895.8 0 0 3780740.6 3463516.1 0 3711030 7063774.2 3186995.7 8429357.2 8681623 10686369.6 12340709.9 3458445.9 0 0 4830650 0 5479676.5 0 8330055.5 937361 29063791.6 3828440.2 3258444 3358004.8 2364460.8 3091886.7 2802909.6 2414295.8 0 38136944.1 5900895.4 0 0 22817719.5 3273207.3 0 5590949.8 0 0 23958007.2 1877530.3 7239517.3 3898691.9 0 1718665.3 766804.2 1417770.7 0 1713247.4 0 44230128.9 1210656.9 0 4592437.4 18885552.1 0 18961302.1 17459279.8 22112948.8 7622128.9 6729840.2 11039452.8 0 3259794.3 1863043.5 2678615 0 0 0 0 1996196.9 7826822.5 464025.9 43112519.4 0 30300554.2 41329268.8 0 0 0 48701938.3 2341613.4 8700272.3 0 564672.1 0 1528119.5 36674965.7 0 0 14474988.3 1413233.1 3734863.6 8529848.3 10684143.9 1649733.4 0 0 0 1232100.5 0 10809476.9 1168328.9 0 0 0 0 9586265.4 9470828.3 0 10316073.7 0 12531280.3 0 0 937073.7 0 5850638.7 0 0 11566229.1 19309435.6 925890.7 23442070.2 0 0 0 34111145.2 240642.9 1123015.3 394963.9 0 61463850.4 12597099.7 28543743.8 26522397.6 0 0 0 8054781.6 0 11400487.9 0 0 3113824 0 0 0 1765858.7 0 632000.9 0 4391241.8 0 0 0 0 16404566.5 13333987.4 6690842.2 6670174 0 3584475.4 0 2141908 891829.5 0 0 38165267.6 0 0 0 0 0 3807268.5 0 0 0 3176398.9 2233259.7 0 12938795.1 0 0 3402870.2 42983902.5 5106314.7 2515782.2 0 0 2324648.4 0 1311929 0 0 0 0 53731297.7 2560554 0 0 2450566.8 8752880.5 5846767 18912055 5506699.4 368.3392_27.2 - - - - - 368.3392 27.2 4 368.4251_23.3 1583933.6 308854.4 412480.3 823909.3 157423.5 274993.7 300430.8 369079.1 188635.8 538556.9 318181 0 271911.5 260505.3 207893.9 241405.7 0 403865.1 279303.3 636037.8 1847689.1 264062.1 209830.6 465600.1 312115.4 281086.3 242768.7 190816.7 264365.3 268477.1 419198 195083.9 267650.5 307840.8 289816 257102.8 0 344322.3 353378.7 258409 647374.5 399516.5 262592.9 208918.8 227749.6 423315.2 258249.3 2362624.9 739235.3 384945.2 319127.2 116396.6 524829 320700.6 1089264.1 233523.5 0 179123.5 0 231808.8 145713.9 219602.7 273822.7 472245.4 406532.2 369455 718364.6 99375.9 743454.8 476397.4 0 1689558.7 490330.8 472382.4 380097 421530.8 320170.4 275686.3 314763.1 326158.9 0 495238.7 533011.6 273026.3 251879 141624 295264.4 338013.6 130736 342183.6 194062.6 0 413806.5 247959.6 415841.6 265903.7 275631.2 540641 273542.9 2569129.4 394677.4 349695.7 245651.8 98726 283041.4 354429.7 357763 230334.7 83053 415260.3 305026.1 329440.2 424592.8 273592.4 428259.2 20448.4 631741.4 336956.4 522134.1 574681 281014.8 602744.5 479497.6 737488 646350.7 603477.6 28472 286980.6 0 414283.9 820935.5 384413.3 69969.5 254583.6 362426.4 854261.2 380479.1 0 802685 169334.7 232340.7 89806.9 0 757813.7 1005981.8 1094136 0 259852.6 302725.7 0 132741.7 283700.4 1805739.8 0 413412.8 210589.4 591362.2 495008.4 220178.3 620632.8 647126.9 131890.3 97663.2 495172.8 45076.8 128355.6 91411.2 605417.9 516922.7 715267.2 399113.4 108049.4 280548.6 360828.3 129544 179922.4 298623.9 576768.8 217902.6 439012.3 539162.7 367230.1 377334.7 0 0 189838.8 212895.7 318926.5 88862.4 375345.1 242280.9 2344912.3 482200.8 423825.2 399993.9 404009.3 683432.3 266296.5 391863.4 322332.9 323865 282918.4 453314.3 419033.3 138773.6 319545.2 560919.3 294168.4 2055741.5 0 0 237491.9 153277.7 446016.9 371735.1 87079.6 0 0 182855.8 844725.1 0 261080.6 92835.6 0 320693.4 0 133380.2 146640.6 609058.3 195123.4 489495.2 0 1021832.5 211865.5 700411.8 161714.8 1666504.8 100283.5 75618.8 555427.9 429513.1 0 702458.6 461781.3 792417.8 419980.5 176620.8 368.4251_23.3 - - - - - 368.4251 23.3 4 368.7743_52.3 0 2023898.1 0 4486712.4 11649039.4 8019187.7 13216113.4 5149947.3 1981568.6 0 11855073.8 2042841.7 1054466.1 8605702.2 8140395.6 8547821.3 2997919.9 7399628 3942151.3 4624703.2 0 5069993 5323862.8 8206653 3007147.5 1830474.2 1019354.5 2796381.8 8205662.4 2032001.2 3377021.2 0 3283303.2 3298405 0 7632196.5 2369711.9 11991186.4 8812932.8 4384882 0 4705345.6 7358927.4 4559504.2 10175265.1 3399095.7 6045300.1 0 1838296.1 2964633.5 11476000.6 6706206.8 3768281.7 3530242.1 1780486.6 2401264.1 11030212.7 11228558.1 3432987.8 4773048.4 886993.7 1493657.9 9322687.9 4406369.6 2438803.6 6355661.8 7642592.9 1512176 2459054.9 4394343.8 14269106.9 1656806.3 4032489.2 1148485.4 3252041.4 4671642.9 7131005 4185082.7 1294876.4 7483122.5 3729472.9 2784180.8 9247652.8 1640052.8 710179 4795256.4 3740855.2 4344797 7204592.7 3690794.8 13886402.1 794511.6 2478573.9 1692299.1 5277729.8 8325146.6 15525331.5 1928549.4 1024369.1 10875350.3 9813527.7 1684119.3 3652745.5 9742728.9 12798025.5 2429752.9 13674772.5 806943.9 5004747 6497688.7 2677941.3 5156925.6 5910201.3 13263182.5 6839856.6 5542208.6 693343 12043126 1150416.2 3249619 861010.5 7973541.3 3586094.5 2421394.6 1967675.6 7148792.8 0 5390918.5 8856890.9 930905.7 1626856.3 3621242.7 3186995.4 2157011.5 1743350.3 1784242.7 3257554 0 5486729.2 1255504.1 8423502.4 14236252 3236624.2 2089933.1 4677874.4 2531407 4201198.5 4118565.2 3089114.7 4936105.3 2542017.4 3944036.4 3037397.4 2898954.4 2737131.1 812287.2 13306769.2 3845284.3 2094099.7 11465707.2 5269486.8 4801413.5 1672904.8 5583868.6 9334735.6 1118857.7 3492228.6 6071165.2 2987383.9 2037760.8 1535630.6 8583771.5 13564208.6 3603555.2 3126626.4 407.3 14042270.5 994324.9 7040865.8 3448157.6 3189121.1 5038594.6 4701910.6 3612786.1 14796129 4429544.2 1200138.9 1914914 7050439.1 1367751.8 5287128.1 6486841.4 2929598.1 4081314 10892714.7 1109763.5 3508271.5 7488466.7 9197186.1 8054216.3 5387965.1 3112637.8 0 641780 2237029.2 7248445.5 5275625.3 11446431.5 3852948.5 5115444.8 1501603.3 2365151.6 6144047.7 2716381.7 6751972.1 4120317.4 10206487.6 3631354.1 2069302 2995978.3 2502624.6 532050.7 1117361.6 4317919.8 0 6727147.7 15099233.7 14146968.7 2900168.1 4986463.3 2431600.3 1268207.7 10507213.3 14014100.5 0 1390877.3 3171899.4 1647965.3 3081687.6 4785259.2 1552935.9 6650613.3 8969675.1 1989036.4 3759814.5 7986922.8 0 368.7743_52.3 - - - - - 368.7743 52.3 4 368.8717_63.2 7013670.5 1688426 995140.8 845937.7 6243260.1 2523114.8 5285296.9 6095630.5 7358103.6 6536329.3 5242618.9 4637000.5 4728564.2 4982001.5 7176058.9 4624296.4 4981218.7 5865148.8 5945756.2 7131787.5 8070038 4277910.4 5547621.6 4986225.5 7282996.6 11872447 2324205.5 7289255.8 7860178.6 3444945.1 4827724.3 5682204.5 7486762.6 5454275.2 6933407.6 6449221.8 4987466.6 6963087.2 8738151.7 4918180.7 3886969.2 6335392.5 5857578.7 5454804.9 5709213.8 5959091.4 6965585.7 5969693.4 970673.8 1147372.6 1254835.6 5101787.4 1687063.5 2480989.2 3841884.1 2535533 6489274.9 7843413.9 3751448.8 5332206.7 5311838.1 5055667.3 7633851.7 7094712.9 6226870.2 5386442.3 3915913.5 7534912.3 3656335.6 6737197.1 5841328.7 5051411.4 8443032.7 5832458.3 846271.4 6289267.1 6064755.7 7412538.5 5841805.3 6021598.4 5127881.6 4408505.5 5461945.1 6881024.8 4674320.2 6303379.3 5450336.3 3290474 7105776.7 5242248.7 3211722.4 4556641.7 14317470.5 3404250.6 5337290.2 6526547.5 6473267.7 2212681.3 5263642.1 1448867.3 5263609.3 1240973.5 1302466.8 4422939 5268296.8 6451488.1 5474224.7 6533211 3740137.7 5933477.6 5868531.2 6372251.8 7239080.2 4993661.3 6193349.7 6008477.2 5927393.3 5462096.1 5784815.4 6852245.6 3909300.3 4953976.2 4521202.9 1132188.1 6325935 5844486.9 7631183 7153290.7 5038204.5 6489139.5 6480075.4 5746543.4 6296308.1 5660904.4 5295471.4 4588410.5 6340406.5 16003893.8 4561808.1 3453305.4 6048381.9 6624733.1 7922127.3 4291469.7 7131294.7 5733275.6 2166882.1 9701461.2 7030845.5 3650424 2816106.6 2449332.7 3254324.2 6697508.4 5853777.5 2866285 1536943.6 3948662.9 2827888.4 5904921.5 6037117.8 5592760.9 4929705.1 5476551.3 5423783.1 4504546.3 8053574.8 5182540 4564827.9 5224531.7 9240767.3 5058454.3 7215322.2 1721651.4 2250803.3 7644677.3 5138467.4 6708832.5 1856513.6 4677189.2 8043569.4 6278430.4 5356458.6 6571831.7 1196609.5 6845978.6 8455020 7657356 7986609.8 6181000.2 9909326 5872117.1 7867459.3 5787991.5 8413111.4 6202559.8 8590346.7 1022548.1 3366573.3 5459370.1 749172.2 2119452.1 6106600.3 4354837.9 5219579.4 7616320.8 4336793.2 4758777.5 8511236.9 5520008.7 1931012.5 8143721.1 6274229.1 7408965.4 8173600.4 5204886.9 8052092.8 4949045.1 6552455.6 8289448.3 6817878.8 7976696.3 3873732.9 1638136.7 4893648.9 9158313.9 4299296.9 6194063.6 7494535.6 6062698.3 6128993.6 1454074.1 3052021 3926498.2 0 5681000.9 6501319.3 8381990.9 3785205.7 6252404.4 4753977.2 4170213.9 8162452.9 1523241 2735654.6 1876717.8 6730637.8 368.8717_63.2 - - - - - 368.8717 63.2 4 368.8888_54.9 4490518 31734836.5 21367280.6 21831899.8 1466187.6 3017804.4 3660554.8 799735 748434.9 4369227.2 1719937.6 913990.8 3323401.4 4045552.9 1489001.4 2988378.6 1526497.7 1622235 3282240.1 3274833.2 2582237.3 3658547.6 1807805.7 1773535.4 3306594.7 25398370.7 24825431.8 8205076.4 3386305.8 2144491.3 5057573.2 3426690.3 3299500.5 2439205.3 1727160.4 4611946.8 1337986.3 3137954.1 1964870.2 4576789.5 932944.2 2638552.8 3201293 3884594.7 7075394.7 2627143.9 1217551.7 3040547.3 23202016.2 25891272.7 20130582.3 22854223.8 23429884.7 22157581.5 1951761.1 2043304.2 3525456.6 4051003.7 2143377.8 3023401.6 1368872.7 3343933.3 2470753.7 2642982.3 2824138.1 2010811.6 1644184.2 3269074.1 3601202.6 3019703.5 2242198.2 2321000 1968343.2 1983168.9 22647704.6 22195485 1310864.1 3232886.1 1507110.9 2562427.9 2150040.9 2923755.4 6272638.4 2132908.8 1938455.4 1882524.9 3843458.8 3777625.1 1320365.2 1862817.2 2367723.3 3221590.1 8040829.2 1941608.1 1847034.5 2095136.4 2181016 25810327.8 24116408.9 28083586.4 27614721 24305703.2 23514267.7 3417079.3 2302562.8 2296554.8 1701473.6 2445947.3 1957824.1 2419444.2 2838586.6 3878772.6 2096992.9 2817280.8 1862907.4 2806751.7 2545641.7 2736565.7 2615292.2 1291249.3 1844088.8 4018246.2 3006417.6 24311861.7 2657533.6 2088454.5 5316307.4 3791698.2 3457220.3 3527029.7 2313524.4 1588491.8 2003390.8 5500397.2 4689516.1 2863071.2 2733574.7 5129110.7 2794798.6 3083246.6 2193204.5 1230543.7 4895661.6 2665576.3 1905988.8 7999137.6 26327810.8 25412403.4 26837200.1 19928431.7 19029176.3 27080208.6 2032612.6 3131848.6 2426100.9 3087669.4 1477032.5 2573513.2 3943148.4 1999719 1620777.5 1943141.1 3877837.3 1971840.5 3159409.4 2692735.4 3532866.2 2701099.3 3974216.5 2707406.1 3055600.6 2967464.7 2991559.1 23081440 29447476.9 6045965.9 1560170.5 2847110.6 2801009.5 3006028.2 3551743.6 1701976 2740960.3 1845556 2978787.2 1429473.9 5647386.4 1661794.9 2998677.7 2826720.8 1353992.6 4270669.6 2960208.4 2769628.8 1756046.6 3293376 24750963.1 22709016.4 30201411.9 25289888.2 25132542.9 22222410.6 1825723.3 2541741.5 2963369.2 3123856.7 2964044.2 2640860.4 3213470.8 3540969.1 1768523.6 2316299.8 3641536.8 2450295.1 2182231.7 2533875.3 2646442.8 3518380.2 2858158.8 2013048.1 2193758.7 1946384.3 22304451.4 23299269.5 1890304.2 2222657.4 2535154.9 3303715 4215241.2 2719614.3 2535380.5 7236233.2 1995299 1336476.7 835685.8 2963483.8 1207862.1 3430100 3057788.2 2793629.7 2450829 1585336.9 2902625.5 24860442.5 24158424 27752428.8 4550104.7 368.8888_54.9 - - - - - 368.8888 54.9 4 368.9646_51.7 915865.1 8880799.9 5231723.8 4779361.2 3046677.2 1888155.7 1950518.2 2116917.3 1311738.8 1265871 1281560.7 1095899.8 2684752.5 1367054.5 3697820 1611593.4 2004586.1 1123373.2 8847321.4 2620149.1 1415802.2 1650011.9 1974399.3 1473798.2 2023386.5 6567579.5 3917298.9 1973248.4 1702006.7 1039756.9 3357634.2 1550244 7485632.1 1338688.7 9254989.6 4732725.8 4633228.4 1786324.6 3557851.5 6131293 1880370.3 996127.4 1783252.9 2539044.6 1343973.8 1721123.9 1502920.5 1546871.1 5269919.1 6194983.9 5327291 9518235.8 3924989.7 3479367.9 1675141.5 2522037 1485169.7 1316682 1684217 1735335.5 1948808.3 2195771.4 1473148.8 1201528.9 2006892.7 6152798.8 1647062.2 2613421.1 1425683.3 4091832.4 3418805.6 1711493.1 1378298.3 1147813.1 6305109.8 3140872.4 1094779.8 1480082.8 8200662.7 3508288.3 2991831.5 1244675.6 8498374 1274896.1 1191495 1966935.5 1194579.5 3224902.4 3592572.6 3608518.2 2051236.4 1072591.8 3726345.2 1050172.7 1648560.4 1949430 2914846.1 2224846.7 8899851.5 7538910.3 9241072.1 5794379.5 6302233.6 1187530.6 1581778 1254233.2 1068846.7 1754412.1 4410403.1 6090152.7 1251835.6 904813.5 5077681.1 1707302 2252762 1104696.7 1896258.8 8707140.8 3841031.9 1972589.4 1549152.4 7230878.9 3441332.7 7262738.8 3088480.9 4943634.9 0 1032797.5 895745.2 1407200.3 3759080.1 4489928.1 1524503.9 3897114.7 2815704.4 1062135.6 1007914.1 0 1257989.1 2177891.5 1379067.6 5078059.2 1622763.8 1580187.8 3001078.1 1368854.9 3346943.5 3187107.7 7025342.4 11832795.1 3158319 3523789.8 1544063.8 546367.5 0 566590.6 3247783.4 2568188.9 4150140.6 2989062.4 4187951.3 1680289 2022603.4 3886538.8 1377119.6 4716825.9 1999388.3 3461732 2122957.8 1469557.1 2292325.1 2335476.5 5000546.5 4940801.7 4005169.6 988604 4378456 1838860 3063599.4 763825.5 629910.8 1425449.5 1986180.7 4725601.1 7175221.4 2736337.8 1316151.3 4202507.8 982695.8 688709.6 4814641.8 854694.4 3252545.6 1423184.9 2141349.4 1284912.7 7491039.2 4310467.7 2036801.5 6145006.1 6632431.6 4749161.6 3801399.1 808256.6 1512111.5 1090875.5 1227234.5 1995810.3 1881463.8 2912388 901468.1 1862751.1 3131811.5 1508721.5 3721173.5 1030624.4 3642794.9 8812109.9 1506511.9 1694367.3 3301294.7 4926693.1 7802837.7 6734372.9 601618.4 4235333.3 1179123.6 659569.9 1115366.7 1359345.2 3963178.8 6074427.8 3435947.3 1925492.6 0 5862571.5 571053.3 2197122.5 4801003 1356123.7 1584433.1 1400353.8 1792151.1 6537573 74243.5 5989007.5 1108511.5 368.9646_51.7 C18899;C19148 Tolylfluanid;S-Seven;O-Ethyl O-24-dichlorophenyl thionobenzenephosphonate;EPBP M+Na;M+Na Multiple NA;NA 368.9646 51.7 4;4 368.9779_64.4 7436580.2 6181510.2 743543.9 0 3082751.1 0 0 0 0 0 923416.3 991267.3 4028550.8 0 7563471.6 1226886.7 0 3281939.4 6903167.9 1235727.3 0 1445362.8 1352022.6 1241956.3 0 3458240.7 912984.5 1434914.3 0 567359.1 0 0 5671639.4 2945557.8 817443.4 3504067.8 3045613.2 0 5646707.8 4745011.9 0 0 0 1317574 2204884.8 1026992.3 0 0 0 263087.5 642938.7 0 0 5740457.1 351603.9 3372248.8 1832987.4 0 2546439.7 1505604.1 0 1265855.8 2660836.4 5505732.8 1641100.6 6129699.5 0 0 50009 5784671.4 4219730.7 0 0 0 5514028.6 3701896.3 1719138.1 957845.2 8985866.4 3529051.3 1683126.6 1077576.7 757298.4 1667380 575167.7 0 4154449.5 1352720.4 0 1588499.4 2037394.4 1326168.8 0 0 4066434.5 1831668 2109966.9 0 412002.2 231337.5 947123.6 1023035.6 880659.1 2748815.6 911531.6 1721435.2 1689843.2 6840174.5 4143594.2 3737875.7 1874546.4 1918254 5514834.6 1515434.6 1531060.9 0 1877172.3 11869364.7 3168680 0 1101908.2 9744088.6 1980979.6 0 754375.4 1240872.3 1578615.9 2924637.6 1434594.1 1235945.3 5616958.1 2603827 5545599 1158624.7 2020798.5 3193855.7 1736611 0 2366770.9 1532113.2 2106324.3 3830599.4 1106731.8 2394359.4 3194095.1 2241287.9 0 1778547.5 1124606.4 0 2294776 0 4223926.2 1300049.2 3314851.7 2675572.3 0 2540698.3 0 0 3217790.8 0 1077681.7 0 0 662249.6 2407074.1 2583233.3 728507.2 5425915.1 4250721.4 1307311.7 4286104.4 5137772.4 0 0 5147252.1 1128422 0 0 2864889.4 2076757.8 1363340.5 6273367.1 8581116 0 1421412.5 5902043.1 886411.9 3570449.5 5456203.9 849624.5 2135237.3 2599053.1 663885.7 1348419 0 0 7249769.1 0 5785408.6 208260.9 175716.2 1764387.1 1404173.5 1453826.5 3967811.9 0 5397894.7 2825007.8 7364130 4741299 2702576.7 806582.7 0 903728.6 464850.8 5891170 0 2978175.4 2605051.1 9334110 3428755 0 329834.1 350687.8 1475094.9 0 1320303.7 1664651.1 5497249.2 0 0 1134323.7 0 4368285.7 3544750.8 1139423.8 4019643.3 0 0 2791221.2 0 0 0 0 0 368.9779_64.4 - - - - - 368.9779 64.4 4 368.9939_66.4 0 5216949.4 1187841 3722428.6 885505.1 0 0 0 0 5824537.8 1339236.5 136616.1 0 0 0 0 0 0 0 32442 0 1128471.4 0 0 0 1040481.3 4393422.9 429441.5 0 1285471.2 0 0 0 0 2625637.7 0 0 0 0 0 0 1883267.8 222611.7 0 0 676147.3 0 0 1848926 803914.7 6181868.7 498004.8 433423.4 880327.9 748510.4 1000734.1 2401890.2 3824950.1 0 0 0 1130048.3 0 0 777744 0 0 0 5102591 0 9148386.2 0 1317174.8 1252194 1012242.9 686469.8 2853851.9 2341377.5 0 2295369.5 0 1043013.4 0 1280256.4 588775.9 0 2579283.9 0 0 0 0 0 0 617744.3 1277438.3 0 738812 5859659.4 876411.7 961390.9 422402.1 622339.1 1395907.7 1117911.2 4064074.1 0 330287 0 0 4350302.3 0 5942345.9 0 0 1300522.4 0 0 0 0 1868142.8 0 0 191082.9 2008117.8 3479988.2 570125.8 0 0 0 464459.1 0 0 62422 2680425.6 6012254.2 0 3411004.8 0 1106260 0 0 0 0 163903.4 0 0 1631372.9 2159731.2 610495.7 1053161.2 1354419.7 7379137.7 0 0 0 0 3433476.4 0 0 0 0 0 0 3290046.2 0 0 1593829 0 1002682.4 0 0 333860.5 0 394515.4 5240378.9 3205537.1 0 0 0 0 4617574.3 0 2653641.6 2614870.7 0 0 0 0 0 194069.4 0 1258299.5 0 0 0 1282784.6 3923913.6 4078032.3 2465995.5 1491533.3 650846.3 4504568.1 1055237.8 757309 0 0 0 3519137.2 0 0 0 0 1599067.5 859044.3 0 687973.6 751988.3 0 0 0 1255805.1 0 1499475 4964025.2 2993898.6 1843239.6 0 0 1021715.6 0 0 0 2377064.6 901913 0 0 0 662790.2 0 1863950 0 982042.7 521047.7 5060220.2 7125091.6 8652950.6 4681022.5 368.9939_66.4 C01269 5-O-(1-Carboxyvinyl)-3-phosphoshikimate;O5-(1-Carboxyvinyl)-3-phosphoshikimate M+2Na-H Unique NA 368.9939 66.4 4 369.0463_76.9 1882018.5 0 587690.2 1023196 350705.5 0 0 1240275.9 0 0 827376.9 0 0 0 0 820371.5 0 0 3467972.2 771928.5 0 0 0 2022034.2 0 0 0 0 0 0 0 0 0 0 1144308 0 0 0 0 0 0 0 1161178.1 0 0 0 0 0 0 976325.7 0 846791.6 1184109.7 1127237.6 281781 0 0 0 0 999805 0 0 0 0 0 1950708.5 471643 892398.9 0 712034 0 0 0 1399667.5 0 812845.3 213408.3 0 0 0 0 1405919.2 1426662.4 0 0 0 605102.6 0 0 0 0 0 0 0 0 815994.2 540778.4 0 2863164.6 3234860.2 0 0 0 0 0 0 1953043.6 0 0 0 0 0 0 753960.5 0 0 915434.9 0 0 0 0 0 0 0 0 741070.6 1630300.1 0 0 0 0 0 0 0 0 0 0 2248184.9 0 0 0 0 0 0 0 0 0 0 316681 0 0 0 0 0 572345.6 0 0 1343179.9 0 0 0 469431.4 0 0 1622923.6 155893.9 0 635085.5 0 0 0 0 0 1483677.7 0 0 0 1056258.4 0 0 0 0 0 0 0 0 1537354.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1134395.7 0 0 0 683188.4 0 0 0 963246.5 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 0 369.0463_76.9 C04839 3-O-(36-Anhydro-alpha-D-galactopyranosyl)-D-galactose 4-O-sulfate M+H-2H2O Unique NA 369.0463 76.9 4 369.1246_86.4 0 870181.2 895293.3 778488.8 1306629.5 938061.5 946371.6 682926.6 0 1134232.2 1045712.9 1158444.9 1624101.7 1470629.1 1044369.6 954801.5 0 1007296.1 667824.5 0 1303219 1150166.6 963694.3 916193 842307.1 0 0 2765245.4 1117806 1373341.6 0 1152283.9 873925.8 1038933.5 1681718.3 1312750.9 745437.7 925456.9 1159481 1182473.4 1550293.4 995043.1 1121248 1051054.2 1277325.9 1279092.7 1340252.1 1118795.6 711195 0 0 0 0 0 1070050.6 0 607026.3 978558.7 960675.7 1647009.4 0 792346.2 0 1083822.7 362774.4 0 501084.6 1441518.8 1412396.6 1504911 1381750.4 944731.9 1408599.9 0 0 0 1104318.1 0 1014824.3 0 905295 0 0 1111948.1 904513.4 0 1232302.8 1660974.9 1960513.1 998474.8 1420978.4 1218953 1356417.4 1085517.2 1486613.6 904972.9 1317575.4 0 0 0 0 1014119.7 0 594788.4 909787 964800.4 1049632.8 1160481.2 1256292.8 0 1132504 866639.6 2409270.3 1441708.2 1245273.6 1659763.3 1206919.2 755961.8 1295534.3 1083298.4 825484 1048565.3 1289566.5 1021718.3 1846823 954897.3 1107762.5 1093427 800605 920717.2 952207.6 1263271 1187384 1506063.8 1516440.8 771131.6 748646.4 0 1483857 1444143.1 1682583.8 1445038 939037.5 1088270.7 1535457.5 1015846.1 0 0 0 735121 492438.7 576192.7 1420224.7 900812 1049199.2 1631795.5 1024219.7 810126.4 1233516.3 1192107.6 831132.3 867630 1256898.8 1130871.6 1078802 1951545.3 1622185.5 1344173.1 1035807.9 957924.2 1506904.7 1124285.5 1179844.3 699441.7 513862.4 1017690 1156994 0 1213162.5 1413862.6 1001852.1 1489936.3 1155982.7 1542013.4 1091244.6 1063386.3 1213012.2 1186286 2120322.4 1632806.8 1280014.2 1322042.8 1698486.4 0 731551.2 1661098.5 1589488.9 0 731632.3 0 0 1432708.2 1042255.2 1004830 0 1041557.9 945043.7 713691.5 1279105.3 1374768.5 540389.4 954386.9 1605882.7 713149 992710.5 1077272.2 1324819.5 1324670.4 1714264.9 0 846768 1571438.8 0 0 1497371.9 1250763.9 1104154.3 1053558.4 1214862.2 1279439.9 1391915.6 2462036.4 1475072.3 1239240.6 0 1080837.5 1331593.9 1011825.5 1490827.4 1227700 1407764 1158723.3 825980.1 644945.7 557011.9 762162.9 932998.7 369.1246_86.4 C13546;C15439;C20708 Olprinone hydrochloride;E 1020;2-Methacryloyloxyethyl phenyl phosphate;Phenyl-P;Robenacoxib M+2ACN+H;M+2ACN+H;M+ACN+H Multiple NA;NA;NA 369.1246 86.4 4;4;4 369.1453_42.1 0 0 12714781 14987372.3 0 0 0 0 0 0 0 0 0 0 0 0 7229253.9 0 0 0 0 0 0 0 7598646.2 14322982.5 15686485.5 0 0 0 8304609 0 0 0 0 0 0 7507321.5 0 0 0 0 0 0 0 0 0 0 13762081.4 14324625.6 0 0 0 0 0 46752420.3 0 0 0 0 0 0 49902439.9 0 0 0 0 0 0 0 0 0 0 0 0 279132.6 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 6958317.4 7928914.7 0 0 0 2245911.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1307981.9 6051861.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7418254.6 7807560.9 0 0 2434798.7 3580419.5 0 0 0 0 0 0 0 0 128627081.1 0 0 0 0 0 0 0 0 0 0 0 129373143.6 3345920.9 4258713.6 0 0 2051791.2 0 0 0 0 0 0 3950238.6 0 0 0 0 0 0 0 0 4160453.7 0 0 3557569 3068697 0 0 9076334.2 10922419.9 0 0 4395240.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3929183.5 0 0 8470243.4 9176181.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7577520.4 7912067.1 0 0 369.1453_42.1 C07104;C07143;C07484;C12220;C17839;C18829;C19147 Loxapine;Mesoridazine;Zaleplon;Myxochelin A;Terrestriamide;Ethofumesate;Piperonyl sulfoxide M+ACN+H;M+H-H2O;M+ACN+Na;M+H-2H2O;M+ACN+H;M+2ACN+H;M+2Na-H Multiple InChIKey=XJGVXQDUIWGIRW-UHFFFAOYSA-N;InChIKey=SLVMESMUVMCQIY-UHFFFAOYSA-N;InChIKey=HUNXMJYCHXQEGX-UHFFFAOYSA-N;NA;NA;NA;NA 369.1453 42.1 4;4;4;4;4;4;4 369.1609_65 5227213.1 3870584.6 3607012.2 13726085.7 2590989 3019383.1 5497826.8 6158403.5 5205459.7 4435073.1 0 3025973.5 3124009 4048136.4 3910132.8 4309627.1 4270249.3 4809481.2 7528691.5 5099308.8 5365799.1 5571407 8813007.5 3632964 4829671.3 3152313.7 3131249.4 8425974.9 4223234.4 0 3259316.4 3421124.9 4091896.8 2928460.7 4477474.4 3109047.4 6446105.4 10730980.8 4162350.9 2888443 6240922.9 16083326.3 4079444.3 3249021.9 2919528.1 5120092.5 4969612 2485015.9 6122881.5 4708213.4 3540041.6 10621731.8 3635739.7 4987525.4 7341635.9 0 3304889.3 3580154.8 3504461.8 2766562.3 3196272 6934715.1 0 3195795.3 4728145.8 3950508.4 3612064.1 2536909.3 2683260.3 2972696.9 5516286.8 4110148.7 12678619.4 6130880.5 7757641.8 2705054.5 1917612 7331802.4 2113896.4 2795400.3 3522645.7 2027151.9 5200201.7 5390477 2239020.2 4506602.3 5222864.3 4159925.7 5293083.1 3390336 9328992.1 7144458.8 7101057.8 4060737.4 11526983.9 3357032.8 2812440.1 10417415.6 3728726.7 3885226.8 2974753.6 12256020.1 2132194.9 11766695.6 2756308.6 2445897.4 3953381.3 3583901.5 3770061.2 6167816.5 2687956.6 3606365.7 5112626.8 3682639.1 7176587.8 3703300.8 5483255 6030123.8 5327644.4 5262805.1 2524519.6 4251495.3 3314313.4 7580421.4 5238056.3 5590961.9 7776976.1 6124963.2 4273112.9 3140558.2 2453226 6700453.2 2784512.5 4981196.2 3149162.8 4937308.8 2702709.3 0 3786281.6 2384632.5 4218916.7 4613303.9 2773366.4 2532849.7 4762118 10444483.5 3647793.5 6443548.5 12714240.2 0 2106597 0 5450819.2 6074782.8 3803541.3 11887523.1 2156238.3 5449362 6464690.7 5241104.6 4812054.5 3563705.9 9267745.7 3201351.8 3844851.5 8174178.7 7119303 4229418.2 2310387.5 3077571.5 3988457 3491819.7 5022879.6 6612388.4 3328265.6 16027522.2 6106509.6 4030418.5 6401912.7 4939727.7 4652471.1 4357430.6 6482312.3 6926663.7 5401674.1 7250740.3 1210859.8 4104441.7 8522455.4 3648887.9 2668066.4 3309810.6 3885380.5 3224713.7 2978580.9 4293645.2 4720291.6 2179016.2 2610061.7 5258765.8 1686663.7 4733000 4467946.7 1342549.6 5450689.2 4697727.7 2229848.4 1847953.2 7072487.8 8203468 4007761.3 8562937.1 9831086.9 3082733 1981310.2 3587041.2 3765566.7 6877697.7 5007797.7 9387653.1 4916897.3 4825258.5 2099599.1 2291375.7 1609395.9 11113384 4638918.1 4214321.2 2064210.4 4505373 4358866.3 6444702.8 5378950 4205346.5 0 3318608 7290329.6 2597644.4 9434125.8 3789796.3 4880585.8 5173162.1 5574383.9 2322831.7 5380281.9 1727805.2 9469762.3 369.1609_65 C08026;C11093;C12346;C12531;C12729;C14852;C18270;C18275;C18276;C18284;C18285;C18487;C20319 Oxycodone hydrochloride;Cyhexatin;13-Dimethyl-8-isoquinolinol;Tazarotene;Chlormadinone acetate;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;Pyroquilon;Hydronitroxide radical M+NH4;M+H-H2O;2M+Na;M+NH4;M+H-2H2O;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;2M+Na;2M+H Multiple NA;NA;NA;InChIKey=OGQICQVSFDPSEI-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;InChIKey=XRJLAOUDSILTFT-UHFFFAOYSA-N;NA 369.1609 65 4;4;4;4;4;4;4;4;4;4;4;4;4 369.1885_27.8 1670817.7 2677611.6 0 2100365.3 0 0 0 0 878692.8 7610313.9 0 4616113.8 1231252.6 0 1238631.3 0 2323139.9 1266048 6120184.2 13906725 0 0 0 3228674.3 2512201.8 4574204.4 3383836.5 15062938.9 1922086.2 0 0 0 2994126.6 0 3301903.2 0 5892351.9 0 4389453.7 0 15730187 0 0 0 1209712.6 0 0 0 0 0 0 4740354.1 855256.8 0 861908.4 0 0 0 912716.5 0 912181.7 1343255 30134397.3 0 858365.1 1624398.2 899591.9 905372.7 1719954.2 1772334.6 1606124.6 0 5744950.4 0 894155.9 0 865132 4729084.4 911400.3 0 917565.2 0 2000461.2 900800.6 0 2144857.1 3103820.8 2293663.8 0 1441006 0 1940554.7 3638569.8 881284.1 1138759.2 875901 1354914.4 1660954.5 885422.4 2430460.4 1130836.2 5544723.6 0 1939035.6 2593827.2 0 0 0 0 5816208 0 3556603.9 0 3976745.6 0 0 1795199.5 0 0 6158249.9 0 0 797253.6 0 4597316.7 7706807 7845978.3 7046149.2 0 0 0 5541668.5 1577109.5 5568211.1 0 7874549.2 3559905.1 0 0 0 4118485.7 1795043.1 4284752.6 3400970.2 0 0 4538589.4 0 2937661.1 0 0 0 4044766.7 6111326.7 0 0 0 0 3137952.2 1861879 0 0 0 1936416.5 0 6719470.1 8699836.9 0 0 1165435.3 0 0 0 0 0 0 0 3877980.2 4512980.4 3041160.4 1386937.9 0 0 0 5052814.7 8245861.3 7403040.1 2240639.1 3758184.5 1215189.1 3787778.8 9357129.2 7579923.9 0 6065097.7 7956126.4 2136130.3 0 0 0 0 0 0 0 3445001.7 0 0 1211861.8 3610701.4 10543468.8 0 0 851917.2 0 1666755 2226677.4 4975991.6 6749778.1 0 5984275.7 3575798.4 1802626.9 0 0 777162.1 0 2832073.7 4871069.3 0 6693139.8 5215603 7641149.2 0 0 0 2100824.1 7378061.2 2540584.1 3204861.3 2202326.6 7048506.6 898004 2147759 2548733.4 0 0 0 369.1885_27.8 C03300;C04529;C10610;C11697;C11819;C14922;C16431;C16449;C19076 O-beta-D-Xylosylzeatin;O-beta-D-Xyloxylzeatin;(3S4S)-3-Hydroxytetradecane-134-tricarboxylate;Pilosine;Levcromakalim;(-)-Cromakalim;Cromakalim;15beta-Hydroxy-7alpha-mercapto-pregn-4-ene-320-dione 7-acetate;trans-Zeatin riboside;cis-Zeatin riboside;Difenoxuron M+NH4;M+Na;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+H-2H2O;M+NH4;M+NH4;M+2ACN+H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA 369.1885 27.8 4;4;4;4;4;4;4;4;4 369.2263_29.3 0 7034257.4 4819571.5 4269134.4 0 0 0 0 0 0 16392735.3 0 0 0 0 0 0 0 3643434.4 0 0 0 0 3177522.1 0 3491885 4349584.5 4800033.4 0 13575638.8 0 0 5512229.8 0 0 4798042.6 3076635.6 0 0 0 5963689.3 0 0 0 2540040 3116164.4 0 0 3414496.5 4200072 6884639.5 8867520.8 2134715.9 7656065.7 0 0 0 0 0 8939798.9 0 5114747.3 0 0 0 0 0 0 0 0 5041490 0 0 0 4563035.7 4507958.2 0 0 0 0 6121381.4 0 0 0 0 0 0 0 0 1970794.7 0 2287533.7 0 0 0 0 0 1618654.7 4527619.1 8986313.8 9731756 3234291.6 4511172 0 0 0 0 0 0 0 0 0 0 3867269.4 9127811.3 0 2200146.4 6146584.1 0 0 0 6797466.1 0 1704204.1 0 0 0 0 4880307.2 0 0 0 0 0 0 0 0 0 2777751.8 0 0 0 0 0 0 0 6422077.3 3578331.2 11148422.2 9565332.3 7289565.4 1637206.9 0 2599239.4 0 0 0 0 0 0 0 0 3971233.8 0 3968287.4 0 0 0 3530411.8 2701607.9 0 0 0 11126238.7 2263106.9 3334124.1 0 0 0 0 1723444 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8839185.8 7337071.5 8264537.3 12312870.5 3569771.8 4740767 2671730.6 0 0 0 5245187.2 0 0 2543625.9 0 0 0 0 0 0 0 0 0 0 0 0 5215634.2 4492593.6 0 0 5592209.3 0 0 2818601.9 0 0 0 0 0 0 0 0 3152227.5 0 0 0 0 3610815.8 3465028.7 10348289.7 0 369.2263_29.3 C05956;C05962;C05964;C07506;C12202;C17653;C17655 Prostaglandin G2;PGG2;6-Keto-prostaglandin E1;6-Keto-PGE1;11-Dehydro-thromboxane B2;Propantheline;Platenolide A;Platenolide I;Cinncassiol D2;Cinncassiol D3 M+H;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;InChIKey=VVWYOYDLCMFIEM-UHFFFAOYSA-N;NA;NA;NA 369.2263 29.3 3;3;3;3;3;3;3 369.2641_26.6 0 0 0 0 2971700.4 2437302.5 2074688.5 2886123.6 2365424.3 0 0 2587275.2 2440809.7 2595386.9 2859515.1 3025837.9 2074013.3 2895417.6 2180976.9 2837098.2 2233553.2 2592619 2422210.4 3873997 2196000.7 0 9411159.7 3296786.5 2712263.2 0 2522015 2569228.4 4523855.1 2144989.2 2335107.2 2805527.3 2628344.4 1862268.2 2642145.8 2168173.2 2728424.9 2177548.3 2727180.8 2509842.1 3078925.3 2832735.4 0 2604642.6 0 0 0 0 0 0 2689647.3 0 4372448.8 4489615.5 2914351.9 3844180.4 2064489.5 4772892.4 2813044.2 2765683.1 961320.3 2573478.8 2150140.7 3125983.5 2017699.3 1717335 3517017.5 2126076.2 1892669.8 376096.3 0 0 2479638.9 2615197.3 0 2826997.4 4418537.8 2212923.5 2498777.1 1136299.4 2880445 1507879.6 714523.5 2182083.5 4652626.6 3649738.6 2737130.3 3441679.7 3723779.4 3008316.1 738918.4 2312642.4 0 0 0 0 0 0 0 2851911.2 2932754.9 905885.2 2550397.2 2285554.5 2217870.2 2069501.2 1571367.2 2884661.3 2130095.1 3080471.9 3659719.9 595198.4 4967230.5 4558842 1985347.5 2449524.2 2164056.7 0 1464911.3 0 1948435.6 3655166.6 4949323.1 3174128.5 3940458.9 2237266.2 1267783.1 0 3006534.1 1815843.3 3398312.4 3569616 2083996.4 0 3696785.3 1282276.2 2371652.8 2260536.7 3095864.3 1260422.7 4166580.5 2913404.8 948245.9 0 0 0 0 0 4623535.4 2938417.7 3690006.7 3264893.7 2388354.3 2667003 4422486.5 3707024.5 2627862.2 2517782.1 3146062.9 4839495 2768929.7 2906311.7 3747717.6 2271895.5 4027603.4 3061142.1 3529220.7 1711719.9 1663294.6 0 0 2284213.1 4761171.5 1260388.3 2593965 2497575.5 3857736.7 992655.1 1486926.6 2359143.5 3543931.8 1505192.6 2377259.7 3042068.7 470633.4 2503409 1346682.6 3403783.1 1590031.4 3308616.8 2747012.9 1949129.4 0 0 0 0 0 0 2291318.7 4473662.5 3188424.8 2463101.5 3069667.3 2559639.4 0 0 4199858.6 3774571.7 1735763.7 2982703.1 1702711.7 0 4256762 2251442.1 1320170.2 2162555.8 1972862.5 2030836 0 0 2998205.2 905240.6 3400642.1 2700917.8 3043104.7 2175636.1 4121840.6 5036030.6 0 1748753 0 2037152.5 2498100.6 2432836.5 3532821.9 1145679.2 1850925.2 2552163.4 1837137.5 0 0 0 1370482.8 369.2641_26.6 C05482;C06872 Cortol;Carboprost M+H;M+H Multiple InChIKey=FFPUNPBUZDTHJI-XPOJVAQCSA-N;NA 369.2641 26.6 3;3 369.2827_26.1 2758050 386504.6 675228 7036682.3 8594548.5 18707360.2 18269419.9 4296556.7 21163025.9 35283748.7 4837624.1 13171997.8 6863406 2685352.6 7198630.2 5726242 7220675.9 17466559.7 19639514.6 10312340.1 25611161.6 28355852.6 14760539 6076284.9 11446348.4 4446190.7 10764.6 14696720.8 33493712.1 9860114.5 10056071.2 3334024.6 24990581.4 22787710.2 7583405.7 14181754.4 16448918.8 10180799.6 6087133.5 14676471.4 2558679.8 18526453.9 18052717 6869574.1 30921110.2 17173439.3 3859941.3 4035456 2398024.8 1824983.2 0 2364979.7 5136796 7178337.1 26549244.1 9143631.1 10224251.6 20269081.9 4458648.6 6236308.4 7195113.8 14561849.3 6811923.5 18023760.1 5990288.6 40274698.9 2873823.8 10831739.6 4390682.9 19236297.8 9279164.7 35140982.9 15372583.1 28839898.9 3299546.3 6013504.9 11482095.7 9189928.6 1867098.7 8423734.5 13394583.2 5852673.1 15655559.7 3274444.4 12326988.3 5406957.7 12756443.8 6831348.3 14457519 16526296.3 2486565.9 7899606.5 3206757.1 10881610.7 5861929.7 7097847.9 24255683.3 6471791.6 3320333.4 3652420.7 1124860.3 2816787.9 4223967.3 10468582.6 24398182.8 21514831.7 9290546 14557275.9 12282716.5 16090626 15393656.5 4746050.7 25127017.1 5869701.1 19858364.1 16217455.2 24494181.2 5094250.4 15040321.9 13715704 3273613.1 10800187.2 8909081.1 2363318.2 9821831.9 14475747.6 21836603.2 4853725.5 7305290.8 10125597.4 2308036.8 49843075.7 19537061.5 7564363.7 6189900.4 24941830.9 4675314.3 13171338.5 11039558.8 5908003.7 17901115.6 17058193.5 4201731.3 2877741.8 27378339.9 8961162.7 1454567.9 743495.7 200629.6 1251539.2 2711663.6 2467994.3 16929886.1 4309854.7 16254106.8 2601453.9 11683821.3 5950908.3 5204995.1 15130712.3 16843231.7 9591241 5575664.5 12155138.1 25376940.4 27258911.6 16531016.2 9776685.1 6920225.4 5351558.4 4998739.7 19028213.6 7673563.8 4832544.6 5818194.7 7777938 7439325.1 8025143.9 40159638 12674640 27192297.2 13581693 8053005.2 18711671.3 11042400.7 3327805.6 34053310.1 15463544.7 11756308.3 5093382.9 6096662 2627638.1 23234355.2 15303650.4 33711577.1 6501315.9 2007146.4 3066970.1 489528.9 4090504.5 4769057.7 4938217.6 10469877.5 10471569.5 9835732.5 10003832.1 9313812 8058529.4 18415763.7 12002197 8853251.2 8878583.7 19191189.4 6778771.9 15137011.2 5745366.8 68653359 16884930.5 7635702 11930652.5 15060838.6 12841575 6315066.5 5729589.7 6115063.3 9884791.6 9776263.5 12563912.6 8738424.9 6700931.1 23873233.9 11630010 8238692.1 8865848.8 0 11940754.6 8839892.1 10887226.9 19691192.6 9677558.3 5901600 11041356.6 10228439.3 5725183.3 7556443 5716554.2 5693252.4 369.2827_26.1 C14663;C19901 Testosterone isocaproate;17beta-Hydroxyandrost-4-ene-3-one 4-methylvalerate;Luffariellolide M+H-H2O;M+H-H2O Multiple NA;NA 369.2827 26.1 4;4 369.2996_24.9 0 0 0 0 5728400.4 0 0 0 0 0 14062237 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5873534.9 0 14702843 0 590248.6 7472234.6 0 5392129.6 7083187.7 0 0 3668436.4 0 0 427183.7 0 0 0 1823453.3 0 2605932.5 0 0 3234716.8 1469824.5 2301145.6 0 0 3448519.4 4550493.4 0 2772825.8 2245716.9 5974009.2 5704319.1 0 0 5390774.7 0 1551750.1 3208431.2 3070128.4 17321827.2 8024237.1 0 7022464.7 0 4278686.9 1288898.2 0 9583590.3 7102752.7 4483836.5 11980138.3 5679270.8 9170934.7 3550717.9 7455919.8 4882084.4 15210549.6 6016611.2 250645.5 3420597 1344236.9 2437815.5 563013.5 3215125.2 5025999.4 8282599 24177326.9 8064467.8 4743991.9 3158686.5 980298.7 5312101.6 5281152.7 0 0 0 8464678.6 7617517.7 2960298.8 14738636.2 10261077.7 2986382.5 12633430.3 3598414.9 9098688.4 5011840.2 9159962.9 5186952.2 15601696.3 5043912.3 3186052.2 8179823 2659749.4 3395370.3 9359532.1 10053670.6 5573241 0 3628590 9754494.6 1905214.4 0 17769677.1 4735906 4155359.1 0 4064391.7 8937886.1 4101484.1 5321282.9 16823213.5 23358583.9 2713534.9 3044261.3 85421.1 8148655.2 4440029.4 0 697900.6 1891431.4 3781476.2 2837766.7 8715939.7 4180009.5 825305.1 1756114.4 678597.4 2665201.9 4204289.5 14439458.9 303403 7135926.6 3238886.2 3794897.2 3426112.2 21489418.8 3095679.3 6348404.2 6220187.9 4309231.2 3419690.5 9682336.7 9267457.1 6974678.2 1840915.3 6385899.7 5636407.4 4536073.8 0 8445651.1 4460920.1 14231785.1 9201283.6 18812182.9 3635417.4 2235260.2 14598354 5190300.7 7004063.3 4318775.7 4153438 1720981.7 18108683.1 16457397.3 10099595.3 6310185.4 3135887.6 934978 1879830.7 1026951.2 807939.6 1546598.1 4282009.4 4913651.5 10520155.8 14054756.2 5307012.8 4494538.4 0 10544255.8 4905631.2 7386249.8 0 3827471.4 21422131.3 5474165.2 0 15891801.5 5996372.3 17960115.9 12942505 3986800.9 3385377.2 3406813.3 4845689 4849873.5 3364392 3685762.2 8443543.9 3531453.3 0 2737580.1 4785450.9 8567618.4 135188.5 2722833.3 9216906.4 3646952 2580184.7 11203955.8 2191778.1 9245114.9 9697685.4 1627103.3 2576100.3 1530200.1 7630967.9 369.2996_24.9 C03413;C05811 N1N12-Diacetylspermine;2-Octaprenyl-6-hydroxyphenol;3-Octaprenylcatechol M+2ACN+H;M+2ACN+2H Multiple InChIKey=NPDTUDWGJMBVEP-UHFFFAOYSA-N;NA 369.2996 24.9 4;4 369.3374_26.2 38836740 6930654.9 10770075.3 12026710.9 9889267.5 16517458.5 11319714.4 14897966.8 16911232.1 24552906.8 6009016.1 18049149.4 16979928.7 14430244.3 15276279 20688230.4 14650205.5 21308373.4 21682058 21457340.5 27900772.8 23990853.1 14412168.6 16367308.4 24198817.2 10594469.3 11238708.9 19957954.2 21872784.5 6308740.6 20509376.4 16131137.3 13726148.5 27310435.1 13066205.3 17869161.4 25070095.9 24253786.3 16833672 18035706.1 13538185.7 20633128.6 23415727.7 16236547.1 20398445.5 17018219 18111288.1 15680099.4 14398978.4 11636667.3 11164256 7043433.2 8689652.1 8181056.9 18601797.4 13934047.7 22095077.2 24885583.2 10138736.2 20972331.8 16790682.3 20181320.2 12509107 18569625.3 16260085 24020163.2 11562407.3 17039353.1 19966415.9 27502958.7 21894014 23358585.1 17321387.6 25227075 13218833.8 9845635.2 14168780 19863401 20823541.5 21743954.6 15777960.9 16496288.6 17047801.1 13959128.3 15060724.4 5240919.3 16442928.9 15294983.3 23137114.5 21580312.8 14811130.3 19696446.9 17474371.3 17893510.3 20460391.2 19518935.3 25413328.7 10500417.7 36706022.3 8162838.4 5486240.4 13156669.8 30379676.8 15384910.4 29817754.9 24116323.5 18548462.5 17525363.1 26438036.1 22850178 13497832.3 18018026.3 17439318.4 18876893.6 16139756.1 13848374.9 18217441.4 12633287 23041605.8 23743283.1 13204658.4 17957050.4 19369766.4 5847937 16626502.6 24679774.5 12334783.4 17948993 21651441 17062606.2 13681108.2 21539786.6 15288885.7 19980785.9 20326405.7 21561588.5 17880648 0 20684642.7 20530649 15572392.6 21603580.1 12643929.6 13150068.7 15748375.3 19915884.9 3501816.8 3315952.5 8320414.5 5080703.7 3955373.1 7500497.6 17278335.5 12676947.7 12795168.8 13196226 25541305.5 17422039.1 19392797.6 22342471.5 14600929.7 13705774.3 17095349.7 30377622.5 17770102.4 21478398.3 26745333.7 22649343 17621225.1 20052671.9 20753103.7 16124403.5 13452335 12596297.1 12402139.9 14710786.4 25809102.6 15933846.7 30065122.9 13967833 20305332.4 14481214.4 19663859.8 24544437.8 22922448.5 21968881.3 19255894.1 17580097.6 14703894.1 20877523.3 12696516.3 16656607.5 19024899.5 23154992.2 28484354.2 16704881.9 9059204.2 12013081.4 7521033.4 9987828.1 11377138.8 18204372.6 18266788.9 18887249.5 11493738.2 17593037.2 16797676.6 16018538.1 12564427.8 20760043.2 17144769.1 18866669.9 15799050.5 14782653.8 16238337.5 17593416.9 20059669.8 18353317.3 19454971.7 17290279.4 22821728 15906053.4 53448625.1 12101561.2 18963561.2 17042267.1 14705321.5 16064198.8 21519697.2 18248297.3 20113953.2 19870450.4 15699810.2 13791418.7 0 16293829.8 13810584.8 13346894.4 12238895.2 19185104.9 15963560.8 19000725.4 18560819.1 12021966.4 12398337.9 10426108.1 16959995.3 369.3374_26.2 - - - - - 369.3374 26.2 4 369.3516_26.9 599034835.7 416159996.9 476238882 439480387.2 756417134.3 551215152.6 458743473 647789447.1 645927481.9 1040234501 953557365.7 540808131.9 710108383.5 435082951.1 499216677.9 737492564 803163863.6 744306212.7 700830430.9 1166237249 1437702446 697576880.2 444243567.1 647850081.9 774418790.9 475539017 463412957 703757085.6 671495959.3 891957117.5 875498754 650616006.2 839249899.6 1037927689 380742679.9 706765413.2 830018115.1 714107903.3 524340421 903364539.3 395941874.1 667869420.8 795708757.8 951795844.4 796632088.9 575277261.3 945161013.2 536646931.6 426027037.6 424363096.9 457905214.6 325664543 363610403.1 344850822.9 629411776.7 626884679.4 921185960.6 818584688 362499195.8 612512904 708998831.4 753217046.5 602884303.7 552440759.6 749195091.8 999531792.4 522321045.4 664432800 792403464 1146317632 947554413.9 1111007715 491176165.4 839288214.9 395042883.3 382996618.6 634357982 534059626.1 880673244.2 999519102.9 579910263.6 616141924.5 617307050.7 738025402.9 544078763.1 522490480.2 707302794.3 684369330.3 683478351.4 899693850.3 543577295.6 766822837.4 695485907.9 637913859.2 813990148.6 917548694.2 956070855.7 429122356.9 399304695.9 381619647.2 338141098.2 454144925.4 457035669.5 475234441.3 1053128873 736990995.4 669436230.8 623191453.8 1079132940 901521527.2 511949802.5 710395605.3 665265560.1 749571330.2 1140697375 553884173.9 724437941.5 815655302.1 779053595.6 824548789.5 491538209.5 893139679.4 750522033.8 453116533.2 909921096.9 1013552775 207321398.9 736814840.6 925113811.5 690173019.3 531143375.3 907855236.7 744481159.2 702666845.3 640051942.3 585060784.6 668802974.6 146491631.6 758600819.5 917394257.9 608189373 773171524.6 498962051.9 552496877.6 755962484.7 911610646.2 304107470.1 294494210.3 457388309.3 427094174.8 211625034.2 343795262.9 473391605 445302386 357955709.4 496601319 696559535.7 759234836.4 642673445.8 900716721.2 466807385.2 522038883.7 636594676.9 920624742.1 648232810 757882020 905750263.1 933018728.2 648322648.6 765741154.6 858040897.9 505704440.2 425333882.3 447871350.6 598656881.5 574342922.4 1016714461 670319609.2 1216684010 616771685.8 619089677.3 607274665 660142739.7 877074535 1036862103 627966694.4 762270030.7 609994119.9 661397433.2 758812667.2 487212201.3 618422149.5 854806155.3 961576142 934683308.6 622669112.6 359409480 288399250.2 576976889.2 409628807 452800430.1 437627551.8 838976587.3 676636224.5 466778121.4 690704529.5 791501447.2 629515487.8 533252016.3 806394478.6 674715153 740023083.7 595471680.5 551685409.7 877629679.6 664144661.1 1137158546 827897240.2 791477517.1 654182331.5 1086878792 791651515 262152437.1 246574078.5 738075939.3 732993718.2 681026833.5 678851583.2 964871510.1 611899684 1097501694 771435876.3 673397804.6 861362627 74797899.9 818079604.1 442702228.5 858169960.9 933296798 837012381 550236297.1 713564542.8 662532074.2 382861247.1 365460806 448321990.1 663305158.2 369.3516_26.9 C00187;C01189;C03091;C03238;C03845;C05417;C05423;C15337;C19663 Cholesterol;Cholest-5-en-3beta-ol;Lathosterol;5alpha-Cholest-7-en-3beta-ol;5beta-Cholestan-3-one;Coprostan-3-one;5alpha-Cholestan-3-one;5alpha-Cholest-8-en-3beta-ol;Zymostenol;Cholestenol;56beta-Epoxy-5beta-cholestane;56alpha-Epoxy-5alpha-cholestane;Allocholesterol;Coprostenol;3beta-Hydroxycholest-4-ene;Furostan M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O Multiple InChIKey=HVYWMOMLDIMFJA-FNOPAARDSA-N;InChIKey=IZVFFXVYBHFIHY-SKCNUYALSA-N;InChIKey=PESKGJQREUXSRR-JDIFZLMISA-N;InChIKey=PESKGJQREUXSRR-UXIWKSIVSA-N;InChIKey=QETLKNDKQOXZRP-XTGBIJOFSA-N;NA;NA;NA;NA 369.3516 26.9 4;4;4;4;4;4;4;4;4 369.8939_55 8639247.6 1251336.5 0 0 1735252 6300250.2 1789551.3 1795859.9 4685036.3 7762586.7 1319463.3 0 6875912.1 9741326 4848332.6 2673324.8 4582374 236512.4 6072868.7 2332298 0 2957765.9 5525057.5 1869122.1 2746285.6 197262.1 0 15883.4 6172684.8 1911665.9 4683305.1 803819.2 2752412.4 5956158.8 2872547 5215883.5 0 3363343.6 4100469.6 7775862.3 12473259.3 4040905.2 2233776.9 6528053.5 5192492.2 1412009.9 4977179.2 2474655.7 1026046.4 1630238.9 1165869.4 2376148.9 10704894.2 11011092.6 1669663 5376893.5 3408947.2 4351831 2160163.7 2031694 1728333.1 2030495.2 2406699.6 2383572.3 1742454.6 2161518.3 2221013.5 1767857.5 3067356.3 1847444.8 2524753 2488099 2692402.5 3831290.6 12862105.3 19139582 3427317 4413571.5 1704160.8 1648689 1543417.6 2081916.7 1933306.9 1967425 2131847.6 2175331.7 3683056.4 2029557.3 2904527.8 3512124.5 3057493.1 3295090 3230927.4 1817896.6 4673417.7 2578884.6 3420465.3 1621824.6 3181508.4 2202374.5 1179691.2 12240093.1 11446778.2 1883378.4 2906446.2 2121283.9 3248896.6 5215323.4 422620.6 4312676.9 5952453.7 1891522.2 3089937.2 791087.9 1817520 5290393.7 2571102.5 1212652.9 3026059.8 2632851.6 1262400.4 1911520.7 2576378.9 625938.7 1387053.3 5535257.3 1160908.6 5163373.6 3512922.7 6881023.6 868887.2 3869227.8 5008826.9 2886608.4 2844568.2 71611.1 703710.2 0 4251006.5 353951.6 1272468.8 7890677.5 2477276.9 2395914.8 3196876.8 1578218.6 1444747.3 13310587.1 1553490.9 1014532.1 14857651.7 2936488.4 726702.2 905036.3 3625840.1 586895.6 3046216.2 1329272.6 2984446.5 827480.1 4063467.3 1954586.4 11608517.6 2616330.6 5289849.5 3933241 5153473.3 2286026.8 1810353.2 1289938.1 626689.9 471876.1 318110 1621140.9 2422768.4 6680125.6 2389215.6 1477701.3 8161115.4 4464198.8 4385400.9 1562181 5966868.8 0 6225523.2 8662781.5 2223371.1 3051477.7 3107790.7 2154918.7 2784023.8 928020 5824951.7 3487719.2 4213211.2 3427519.8 353166.7 0 2625245.7 1842671 9336028.7 7310992.7 2588379.3 320466.9 5443109.7 872166.3 1617952.5 670736.6 2325918.7 3390272.3 3581984.5 2779550.8 9066568.4 3501847 2420855.1 0 6587988 1094782.3 3260803.4 3773394.6 2746476.6 2804730.9 885892.1 11231238.8 0 298931.2 1411894.3 0 7016774 6227580.2 3021012.3 5474354.5 2256754.6 1312217 0 5808070.3 6052686.1 689735.1 4766646.7 5399930.2 1008096.4 1691030 6825099.6 2918256.8 1415917.3 2619540.2 127758.8 369.8939_55 - - - - - 369.8939 55 4 369.9623_68.1 0 1564620 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2522469.1 0 10780.1 0 0 0 0 0 0 0 0 0 0 1137981.2 1021312.5 0 8591808.2 1049891.9 0 511919.5 672295.5 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 912608.8 0 0 0 0 0 0 0 0 0 0 802371.9 0 0 0 0 1081368.3 1215662.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1211790.7 0 0 966888.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1813631.3 2955980.1 0 0 519389.2 0 0 287016.2 0 613767.5 189398.5 136982.6 261620.2 0 0 1705080.1 316127.9 468078.6 0 0 0 0 0 81127.6 2306006.3 0 0 0 0 0 268290.6 0 0 329070.6 0 449383.2 0 3744557 0 0 0 88314.1 7350053.2 476519 0 0 0 0 0 0 2410269.9 680210.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 952750.2 2886327.1 0 0 0 2235839.1 1524096.1 0 0 0 0 0 0 8724.3 0 0 0 634878.1 0 0 322988.2 431298.8 0 1697694 0 0 1330850.3 0 369.9623_68.1 C10973;C10975 Thiadiazolidinone;5-(4-Bromophenylimino)-34-tetramethylene-134-thiadiazolidin-2-one;Triazolidinonethione;4-Bromophenyl-12-tetramethylene-124-triazolidin-3-one-5-thione M+2Na-H;M+2Na-H Multiple NA;NA 369.9623 68.1 4;4 370.1827_106.6 1033686.4 0 0 0 1103635.9 533571.8 519186.5 0 444153 482459.3 0 491214.3 556616.4 539770.8 509100.1 472605.9 547171.4 0 0 561434.8 434614.2 542453.1 565824 0 544955.7 0 0 558929.9 679760.9 516643.8 528000.7 594821.6 417709.6 488883.7 523819.1 424658.5 0 568958.3 392133.1 564578.5 785963.9 406616.5 507560.6 1026489.9 1021860.5 937447.9 1122453.6 1094082.7 0 0 879463.1 0 0 0 692015 768203.8 621146.1 721136.5 972489.6 824624.4 676895.6 704210.3 960885.7 742793.7 677677.4 782268.4 662158.6 866996.4 1068912.4 884711.4 515527.3 583767.1 770312.1 829642.4 0 0 694294.9 1081558.6 780955.9 795888.5 813889.7 1008131.2 1102896.6 585204.6 767057 560575.6 537132.5 657458.3 391941.9 435715.3 555162 0 248824.5 475953.4 435747.1 589121.5 641034.9 0 153467.1 0 0 0 0 369077.2 866411.1 859776.3 1042386.2 812036.4 815006.3 1138636.8 814272.5 793784.2 654670.2 718747.3 599394.7 652073.2 0 0 452116 545454.4 445923 0 456794.1 0 485940.8 576043.6 742453 563528.8 0 677982.5 504204.3 0 521736.7 449062.5 498654.5 0 0 0 264735.4 786113.4 461245.6 278503.9 516183.1 412597.4 405890.1 361786.7 0 0 0 345239.4 0 0 279287.8 0 0 0 402165.7 566822.2 798712.6 593308.9 0 718387 709969.1 369520.2 0 680677.6 594663.1 690131.5 0 671643.1 735269.5 613290.5 0 0 0 601475.5 860743.6 442202 317649.6 674465.9 1122133.8 0 369484.6 745840.7 840222.6 567237.8 426271.6 535690.1 740828 755944.6 538036.2 764902.9 745358.3 0 330086 280632.6 668342.2 0 0 0 0 0 570992.5 406822.2 666649.6 532559 927466.2 735672.8 684640.9 0 960316.7 748431 526718.2 849042.6 829438.8 818652.7 845298.4 305559.7 534422.7 379388.8 823173.4 418652.3 0 0 941887.6 845511.4 0 839362.5 676471.1 657847.8 566256.7 600377 541864.8 588906.9 0 495273.7 217799.8 423336.2 0 529702.1 488993 456188.2 522863.6 0 0 333594.6 553728.2 370.1827_106.6 C01670;C03172;C09965;C18325 Bz-Arg-OEt;S-Methyl-L-methionine;Rhododendrin;Feruloylagmatine M+ACN+Na;2M+ACN+H;M+ACN+H;M+ACN+Na Multiple NA;NA;NA;InChIKey=UBMDAKWARMURDL-FNORWQNLSA-N 370.1827 106.6 4;4;4;4 370.2953_26.7 114743246.2 20366839 28162862.3 30540283.6 65284809.8 120344446.2 114665947.3 25315245.9 107243165.1 170738909.8 32770844.7 47119846.9 29665371.5 26991934.4 38842612.9 27684825.1 42682082.7 97474331.7 102846018.4 91091956.5 153891284.3 133886368.8 88661199 54774064.5 90079027.2 28368522 36048045.4 75733519 173352366.8 100521071.7 59937405.7 53659393 103756781.4 135507042.3 75715558.6 50699935.4 48848242.4 51547696.2 27506144.3 62771056 27611150.9 132222364.1 135640107.9 93338125.6 250370036.3 133255215.6 45898399.8 44873062.6 27673508.7 27227007.2 37269886.6 24552967.1 48508801.4 53864884.8 106807459.3 47063446.6 79847363.4 96722575.7 35054596.5 64920664.4 48583745.5 106772438.2 40582080.4 74850231.9 59242103 261293091.3 24223501.7 94306822.3 45392337.3 142001939.6 67321800.2 203441985.7 64799484.5 179400066.7 57028756.2 52509622.5 83134206.3 72339186.5 84852051.1 67312404.1 70577510.4 52358476.8 91034520.8 38274971.7 82983916.2 22371675.3 93354119.9 48056127.9 109136393.1 88968808.7 18487516 46440150.4 13310955.3 90006321 43233878.4 89772403.2 134165069.4 48101805 47427063.5 32755850.7 21902383.9 36148832.6 36359404.2 75224498.5 176151983 147751898.2 67650646.9 103728633.6 91831072.1 122513936.2 103939490.7 53785608.7 133722717.4 49490178.8 116635446.8 90811486.1 138398349.3 40402341.9 129085108 77493262.4 44299423.9 79624435.3 56071975.8 37793145.1 77785241.6 117962681.9 82283284.7 36245634.5 48550092.1 77595201 31245082.7 299089095.6 112132751.5 70838665.6 40208579.9 134101589.4 40046393.1 54313441.1 62708533.7 78597824.7 102035558.9 155066091 45797287.3 29852583.9 142695249.6 92798256.8 39275457.1 40160142 22823258.7 37621425.3 50067158.8 37481655.3 54729469.6 41534228.6 93684069.8 29938396.6 62126812.6 38538787.4 32773639.3 121329150.7 79977955 61643797.6 49241994.2 44286048.7 179822258.4 247960870.2 71843649.4 67453538 52099943.2 77555393.3 42400491.8 75815429.4 68149232 50709644.2 43727866.6 57290477.8 64611358.7 79434966.4 211562015.6 86437711.6 119083102.4 108375789.3 40787060 86200357.7 77445830.2 34366590.1 204798437.8 55392929.5 93145750.7 46036637.6 32694101 27698122 107038285.6 79058740.3 198659821 69805686.2 57485383.5 44420820.3 31217983.2 28998005.9 48045373.9 44167502.6 97871011.5 72214462.6 65362827.9 92714750.5 74928399.3 57325771.8 139055747.6 57950707.4 55921122.4 64254887.7 126952367.6 49533749.3 94483473.7 55947233.5 363648250.1 128101214.6 42876504.5 70797678 120247962.5 79618200.2 52926499.6 48546558.4 46731821.6 95110087.3 81173338.4 77246873.5 60610212.4 64379393.2 150656603.5 71250660.1 52615047.7 56227304.1 54808222 59919007.5 33569762.7 99013888.9 69283745.7 64087568.1 37427452.4 80910848.7 45082718.7 44164390.5 44309356.1 32797824.6 117909451.1 370.2953_26.7 - - - - - 370.2953 26.7 4 370.3322_23.7 0 0 0 0 4597067.4 2675010.3 0 1931141.5 0 398294 534669.2 0 2309268.1 3040071.5 3056074.7 0 0 4559333.1 4924343.9 0 0 0 695980.4 1720717.8 1543537.5 0 0 4049285.7 913776.1 898342.6 0 2022550.3 4291364.6 2188217.2 1247082.2 0 3191887.8 4894514.8 3053093.1 7305014.7 2379474.8 2910547.8 4383723.3 0 1732749.7 3894331.4 0 4022963 0 0 0 0 0 0 1906607.4 2679931.3 3652205.8 6514138.7 6159769.8 930744.3 1396405.2 5706586.7 2020327.7 1948976.6 993216.3 2915988 0 0 2652409.1 0 3484390.6 189057.8 803537.2 174993.4 0 0 1098579.8 0 3965862.8 3459529.1 4340577 2639250.5 930606.2 105890.6 901840.3 0 1340812.1 1246954.3 403807.4 331544.9 1654939.7 1481546.9 0 0 283253.1 3863659.9 5291224.1 0 0 0 0 0 0 0 1377923.3 1471873.6 1629302 1763595.5 0 2055838.5 0 2705435.2 2517910.4 0 0 998118.4 1918097.4 1871155.4 2843937.3 0 1344873.1 4621543.4 1556078.5 0 2563395.9 2617643.7 1293318.5 0 0 1796238.8 740541.1 2349379.6 4170310.5 4334495.7 2004559 1317080.8 2887134.6 0 0 2264890 29752 993727.8 1259705.4 1513742.5 706551 1705557.1 9629047.5 9502748.8 0 0 0 0 1668030.7 1558526.3 0 2260727.4 1418971.5 2143320.4 1572882.8 0 3042145.3 1687097.7 0 1988328.4 1456748.1 3195114.2 0 1326675.1 1996250.6 0 1005135.7 0 1929286.2 0 0 2080004.3 2558479.5 1208763.4 2654101.5 3876638.7 0 0 1573298.5 2980074.7 1555845.6 2264789.7 1932660.9 970093.6 1451170.6 2883010.7 1407401.3 1521674.9 2729296.7 1775363.3 731794 0 0 13827929.1 0 0 0 0 3966671.6 1572154.8 4949211.9 1089984.5 772945 0 1981731.3 0 3723681.4 0 2259152.9 1094788.2 0 629435.2 3151791.7 794051.4 0 5572748.1 0 1731952.3 0 0 0 5492373.4 0 1190592.7 145332.6 1664747.5 0 2482176.5 2748487.7 0 0 0 1354016.5 7963251 99984.3 1178491.9 852655 3660346.3 2345275.9 0 0 0 806133.8 370.3322_23.7 C02982;C19805 L-2-Hydroxyphytanate;Aminopentol;AP1 M+ACN+H;M+H-2H2O Multiple NA;NA 370.3322 23.7 4;4 370.3403_25.7 0 0 0 0 0 3623143.4 1477178.3 0 7986171.3 8204177.6 0 2774066.3 3484748.8 1766123.5 1920807.1 6496964.5 2482195.3 3925457.8 1043213 5086109.8 6326620.1 6100418.6 3306621 6173076.8 7856270.7 0 0 6961667 7416531.8 0 8458737 1603485.7 6117357.8 10570579.6 727928.8 3484261.6 6805465.5 8215712.1 4760353 1535154.9 2335168.1 4107991.1 8774291.4 2730401.6 2007944.5 1112074.8 1550897.5 3162947.2 0 0 804071.7 0 0 0 3587213 1986131.9 3721567.1 4419140.2 2005017.3 2861673.9 14791731.1 4200998.1 2045334.5 3157835.9 2210519.2 4480718.7 10426413 2720678.8 5045823.3 4651266.4 3595918.9 1653094 2197820.5 3681783.4 0 0 1360018.7 3148701.4 4750461 4233089.8 16416036.3 1944914.7 2025023.8 1355311.6 3192247.6 834439.1 2595234.2 2513287.2 4938759.6 2921284.4 2572107.8 3800341.9 14056602.6 4008309.4 13191672 2095437.5 4114133.7 0 0 0 0 0 0 2473497.9 4943294.5 3265819.1 4691619.8 3190270 4404315.6 3339217.2 3308655.4 2311378 3553721.1 2016574.1 3537583.1 3482868.6 2549671.7 1942720.7 3515712.5 3647855.9 3013696.1 4118915.8 3985973.2 0 3836980.3 3936545.8 2810540.6 2374518.6 2992630.3 3345066 2376140.5 4627105.4 7958872.1 18404943.7 3903389.6 4207682.2 4360488.4 0 4067977.3 2687479.5 2610710.5 3857429.7 2314173.1 3437964.8 4242629.9 2533764 0 0 22767170.6 0 0 0 3852840.6 0 1634498.1 2761518.9 7937890.1 3401374.6 3219140.1 5227973.9 367212.3 2528404.5 3399700.3 10371617.4 4653829.4 5000473.9 4952558.7 6590164.5 4041311.2 5174645 2901194.9 1233482.6 1976108.9 0 0 4256037.9 8687020.5 1633786.3 7830612.9 1451259.2 3295697.1 1501455.4 5471582.8 6778844.8 8206963.9 6352438.9 5712082.4 5414424.3 2246233.4 4844147.8 1383476.6 4379370.3 1296698.3 4596992.8 8134284.1 2220541.1 0 0 0 0 0 0 2825060.1 2867976.1 0 3299296.4 2800090.8 1587672.4 2519884.5 22419315.3 2067490.3 14383175.7 2996695.3 4291301.2 2782840.2 3607100.6 3088645.8 3251363.9 4521366.1 3809180.7 3999981.6 1500291.4 0 0 2893118.6 3001059.1 2092298.2 1927142.4 3435872 3028786.5 4853861.6 4769198.2 3193059.7 2717981.3 0 3588066.8 6838708.4 2235154.2 5269797 11570421 3029916.9 3252817.8 3073837.8 0 0 0 3333957.5 370.3403_25.7 - - - - - 370.3403 25.7 4 370.355_26.7 178357742.8 123124947.4 135495100.8 126090109.9 223452052.7 160852610.3 134131766.5 193008866.8 189994251.9 305942096.9 275317703 158342549.5 206867492.5 128704001.3 144957065.4 214501567 235529935.1 220733468.2 198431254.9 344287189.4 421008742.2 203578061.5 130163530 188678110.3 226479912.3 139568120.4 128642003.3 206330997.7 196673566.1 253300961.2 261514233.5 190291129.2 243592492.2 304354055.7 113719793.8 201482140.8 244264710.1 204794670.1 152604105.7 261601045.9 114147222.6 193966960.5 230197129.9 275746787.9 232653790 167707372.1 275723517.4 157033651.4 123449450.7 121740733.9 130047773.7 97122624.8 100577841.2 103371356.7 186654550.3 184006230.7 273631199.6 236098723.2 103246195.4 181409530.6 206188963.1 217714694.9 177182167.5 160503397 221170202.2 291526736.5 153307895.9 190806084 226531298.6 328364090.9 276547865.9 321131197.2 144009447.3 243346122.8 111014745.8 101162854.8 181427118.2 158927348.3 262147082.2 292695094.2 171227514 186947064.8 178131268.8 214610637.7 158544345.6 152114354.1 211148108.5 202604674.8 201745437.7 266006814.1 163287406.2 225176290 203621611.4 188168329.8 230144447.1 267889941.1 281292861.8 120715626.4 111738176.2 110905030.7 101180577 135591958.8 136060030.4 139286673.3 311017409 216841942 194693895.5 183724495 314303609.3 261895148.6 146309264.2 205100727.9 190922452.9 216276590.7 328347796.8 162024770.2 210416534.6 240575084.5 226544100.9 242035864.4 140264556.8 259607624 219197919.2 131490932.1 264725350 296761950.9 59948897.1 213302027.9 272696219.1 202856533.5 156102519 265990838.2 213725043.4 207782341.9 187103623.3 168296501.5 194949827.9 38092834.7 221506713.6 274793136.3 178929092.1 232226289 144346591.7 162083276.4 220983727.9 263832016.6 85836506.1 83627615 134050872.4 125171682.9 63683925.7 98866608.7 137995691.4 129127366.4 104819089.1 144214013.7 208434796.9 220039314.5 189098242 269954451.8 137461139.4 151323377.6 187234069.2 270909943.1 189353849.7 220076953.5 262282808.4 277106774.1 194281099.6 224923486.9 254694359.2 148048060.8 125593755 129250450.1 173866766.4 164480151.3 297418048.7 193439573.1 354197700.6 177657821.9 181179076.1 176596571 188828914.9 258449588 299035512.8 185266365.1 222546378.3 176757199.5 190686199.9 219044208.6 138386529.7 179954392.7 241325203.6 277806726.1 275879208.8 180375165.1 100237470.3 82763486.5 168814242.1 117458918.8 136626433.5 126236241.9 243268518.5 197989166.6 136247260.2 204013285.6 227812826.5 183741487 155124901.5 236018327 197178348.4 212471597.2 172288772 163040612.5 259620700.8 190216689.3 330640905.6 241532090.9 229973029.2 189679450.7 319402147.1 229831264.3 71659650.3 69539736.3 211686624.9 214001486 198998893.2 198994337.1 282450387.9 179167262.6 322899844.7 224532993.1 195855448.8 252725860.1 22847418.3 239716066.4 128616115.3 259290213.8 269371140.4 243711842 163633520 209849943.3 194422299.5 112078701.5 105517638.4 130268871.7 190110837.3 370.355_26.7 - - - - - 370.355 26.7 4 370.7394_56.2 121468715.1 73509819.5 90488796.9 90995184.7 118739182.7 133216936.2 137555214.6 125737413.3 134746141.8 127189157.8 143177993.2 127261219 127574572.1 129372372.5 130686676.8 127664227.1 126578347.6 128177792.5 137173026.1 131053065.5 131411301.2 131254166.8 128571183.4 142620727.5 135326174.4 93805318.2 93482629.8 113736446.1 140735913.3 145345090.3 129887674.8 132590362.8 134717192.5 124548919.9 156493278 129285739.5 134662649.9 135335255.6 128893557.1 127244297.6 144207017.7 130421675.1 133989668.5 122008516.5 122748586.8 141947993.8 127269298.1 118246828.5 90688397.1 90655471.4 77622486.5 85839286.7 107712512.2 106904137.5 130367796.4 134295816.8 124439271.2 125080012.1 140292302.2 130787296.7 140511421 147609446.2 139117056.9 128079720.7 137511070.1 156044578.3 131223743.5 124560651.9 142791306.2 146505468.3 132612193.1 121960845.2 122409571.5 137358817.8 101867143.7 104504721.7 132894877.9 139990474.6 128787146.5 136294432.3 130270597.4 145978621.4 177302401.7 123544415.5 129209034.8 121733007.5 122891800.2 128269145.6 128030397 112185945.8 144452529.6 121671009.1 103384003.8 136620817.2 124454138.7 124544725.1 122496795.1 86998267.3 88074991.1 84880867.7 83967445.8 95497242.3 94247198 138717456.4 133529850.3 132142722.1 137587606.9 120261215.7 130812419.1 145189910.8 138651296.8 131261961.7 137931419.4 128067263 141444716.5 116965350.9 133089595 121404539.8 122318587.2 123026249.2 118883031.3 137439010.5 124235398 93917389.8 133054906.4 119875360.5 210097716.2 119650839.8 121100114.8 121091372.6 121786998.9 121717133.4 138301163.5 128772275.5 119806746.1 127518433.3 125320359.1 0 125389276.5 123188129.5 127832997.8 126317392.9 122073879.2 117912901.5 136370721.4 156118401.5 122878002.1 121698478.1 106648138 80475724.7 116446435.1 61272078.6 119298748.3 123036760.7 123571500.9 133221762.6 121087719 117253480.6 104584061.5 138951899.8 125868315.9 124249136.6 128494234 128134174 146492120.4 167488578 128431451.2 129081949.3 138645219.6 133387375.1 129168037.3 138006882.1 133756685.2 111106456.4 74142354.4 134357255.8 135162031.6 135457313 130127395.2 139189183 139872876.5 127439366.3 120685797.8 129817345.7 122305352.9 124803796.4 132615598.7 116834565.8 131962349.3 125758871.5 120908249.1 125757639.4 117500965.9 121803976.6 130909887.6 130131890 132151846 127733826.5 80044934.4 84764966.1 93053915.9 89983975 133797576.5 143939393.7 138621061.6 139767425.2 143067969.5 142634508.7 134710374.4 129487598.7 138227862.8 140842864.7 131698183.6 140131505.4 133218829.6 142679252.2 133493305.1 135740406.7 121968252.2 133969227 129443327.9 139986875.2 99362080.6 95955459.5 134243207.2 131799253.5 144983317 135679556.3 121618741.3 130612031.2 128795458.8 106958550.9 121025998.8 121882609.8 0 120275112.9 118312593.5 134934726.3 129461574.4 128467169 129550875.8 128711591 120114366.3 90144184.1 87146608.3 76212613.8 126363942 370.7394_56.2 C03427;C04146;C17437 Prephytoene diphosphate;all-trans-Octaprenyl diphosphate;Farnesylfarnesylgeraniol;di-transpoly-cis-Octaprenyl diphosphate;ditranspentacis-Octaprenyl diphosphate M+H+NH4;M+H+NH4;M+H+NH4 Multiple InChIKey=RVCNKTPCHZNAAO-UZDKSQMHSA-N;InChIKey=IKKLDISSULFFQO-DJMILUHSSA-N;NA 370.7394 56.2 4;4;4 370.8853_61.7 3061188.5 9384275.8 5556929.3 5985470.4 1747085.8 1582643.7 4175909.6 7208629.4 2727664.2 1673766.5 4273982.7 3801951.8 2181711.5 1535353 4227540.5 2607822.9 2303975.9 1995606.3 950913 2244364.5 3784949.7 4373349.3 3836320.4 2954776.2 1116281.4 6993778.8 5866923.7 2300073.9 4602745.8 283826 2685429.4 661667.4 560057 2451479.5 2460118.6 1335564.5 1986215.4 2303435.5 4001692.6 1278024.2 0 2236039.1 3585893.1 3129418.5 2438473.5 3446732.6 1228945.9 3552494.5 6362368.1 8318013.4 5754496.2 6741192.3 5539146.2 6578227.4 2770657.3 703240.6 1726449.6 2467189 3849059.2 2878362.9 3143375.7 2941936.2 1643471.3 1556606 2034124.4 1704405 1779463.4 4258970.7 2207427.7 2502114.9 1070285.4 4858093.2 4697720 929190.7 4880877.7 7170398.1 4017869.4 988466.3 1957441.5 3400390.9 1198633.9 3673250.9 3315069.2 2786277.3 6424525.1 1193361.5 184592.5 3776229.3 1755544.6 2400060.8 4234509.6 1625989.8 581801 3151296.7 2531727 2304828.2 5216827.2 8486445.1 6828968.8 6257762.1 1785922.9 7001759.5 6998597.3 4157122.3 1611364.7 2399986.8 3116318.8 1926429.8 1470589.8 772904.4 4331787.2 5370557.9 3235807.6 3846569.2 2834244 3127439.7 1474968.7 910875.4 3716564.6 2528197.5 2876706.8 1862563.1 2183068.4 6922113 1672135.9 963616 0 1963860 3062571.5 2796138.8 1807015.1 2072556.7 663875.2 1761304 2057463.1 3811856.8 2799299.5 0 2930883.6 4049269.4 3776597.3 2284194.6 7505707.3 3682450.2 1524850 2270678.5 7752702.9 7870191.8 8449019.1 5732438.1 4368365.5 7799915.1 2828167.2 4360445.9 1816476 1763156.8 856934.1 2408328.5 1472271.8 1054234.8 2859563.7 1235743.9 3223120.4 2266479.2 2424719.2 3436640.7 1199606.7 1329214.2 3586142.2 3516559.5 4969782.1 2968218.9 3258056.4 6871831.6 8778671.4 2656640.8 2670009.7 1002997.9 4165443 5745153.8 1228166 3391019.4 2635173.7 2594705.7 2466294.9 3624087.9 4167845.5 1654375.3 3467390.8 3203299.1 2953128.5 3846363.9 444160.6 1375842.6 1822315.5 4210789.3 7389225 5988131 9461331.5 7611809.3 7298857 6408481.1 2047369.7 2568689.1 2867203.6 2672988.7 3070600.7 1980003.1 3955752.5 1260504.4 716724.1 3512096.1 1340264.9 3717200 1260346.7 1572630.9 1889110.8 2660616.3 1930698 1276758.4 2077031.7 2118577.6 6541593.3 7103428.5 1737499.4 2150498.1 3092330.8 5067834.8 5577571.1 3343586.8 3761501 914557.9 3244254.1 2879021.9 0 1780882.6 3155839.2 2447598.5 4333766.7 2371718.8 2916189.9 1929295.8 3001749.2 8291864.8 7672683 7796041.4 1560287.7 370.8853_61.7 - - - - - 370.8853 61.7 4 370.903_22.8 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 187039 0 0 0 0 0 0 68580 0 0 0 0 0 1079.9 0 0 70021.6 0 0 0 0 0 0 0 0 0 0 0 1010389 0 1151851.9 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 164395.3 159773.2 0 0 110151.9 0 772558.5 1695779 136608.7 150651.1 1977827.2 64745.6 0 0 0 0 0 0 899512.1 132276.7 0 0 67785.3 154644.9 99400.8 0 0 1043166.7 93071.9 0 0 59376.1 123226.6 1058197 0 0 0 132761.7 0 91202.4 0 979594 0 0 0 0 0 0 0 148990.9 1527201.5 121194.8 132625.2 138641.4 122823.3 151695.6 161419.1 176407 164797.3 132041 0 123569.4 141351.2 0 0 1182110.6 1807433.5 0 116570.5 1360861 0 0 108030.4 73224.7 0 0 134806.4 119350.9 0 116019.4 0 0 0 0 148933.3 1315274.5 110566.9 1105963.2 127074.4 125222.7 117159.7 148681.8 829906.1 0 0 0 0 0 0 17456 534152.6 1285510.8 0 42312.8 996581.4 63767.2 40826.1 31494.1 1319367.5 623166.3 1182148.8 881633.7 49584 23032.4 913319.6 30388.2 20629.6 0 29305.3 0 0 849485.7 23472.6 0 792929.4 85406 48584.5 15223.6 2044862.6 0 43264.6 72000.6 58637.7 40302 701768.7 0 0 1375490.5 913139.7 77150.8 0 0 0 30967.8 370.903_22.8 - - - - - 370.903 22.8 4 371.0181_94.3 0 1564847 1227285.8 1468328.6 530452.7 0 0 0 0 2039007.2 0 0 0 0 0 0 0 0 0 0 0 0 0 2510938.2 0 5062824.8 5649258.2 1084901.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3634065.5 5995040.8 10062786.4 4937284.3 1711473.6 1993138.5 673518.1 368129.9 0 0 0 0 0 2522648 0 0 0 0 0 0 0 0 1949331 0 0 325801.4 13168785.1 3189091.1 785869.2 0 0 947674 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11423578.1 5842503 5417921.5 2103065.7 1929442.3 1930543.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7195404.6 448550.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13291989.1 4625586.9 1791905.7 2163139 2424140 570235.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7511111.7 2124544.6 433065.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13832858.1 6300007.8 5596125.1 3706823.6 3375607.1 3048689.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12570167.8 5394216.7 1176.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4087685.1 6808181.6 4001335.6 0 371.0181_94.3 C06747 Phenylmethanesulfonyl fluoride;Benzenemethanesulfonyl fluoride;PMSF 2M+Na Unique NA 371.0181 94.3 4 371.092_71.4 1772670.1 0 0 0 1625672.9 0 0 0 0 0 0 0 259437.7 0 0 0 0 0 0 0 0 1228879.6 165350.5 0 603290.5 0 1431531 0 695397 0 0 838055.6 0 0 255270.7 0 0 0 0 0 332023.7 0 0 1482564.6 1299815.6 1515500.3 1889534.2 1287210.5 0 0 0 0 0 592015.6 810209.2 1014788.3 662539 628057.1 1653140.4 877446.1 1164943.3 1631414.8 1910820.9 910175.8 1204442.4 1514439.2 1200570.1 1030729.9 1915037.7 1913989.5 0 728820.7 1056032.1 1509911.7 0 441964.8 1328953.9 2247021.2 1153905 1755591 879069.5 2945649 3320628.8 732199.5 641984 1025612.8 426584.1 757674.8 912389.6 516505.1 891639.4 524458.5 669112.3 1025360 963141.4 875941.2 813438.2 0 0 354005.2 1343945.6 1365237.8 0 625599.6 1397442.8 896090.7 1492002.9 1066830.4 1101994.8 1629353.1 1672834.8 1298350 1364765.7 1279437.4 717812.3 1172665.2 0 0 366064.4 673817.7 554262.1 768735.7 573556.2 563049.9 1038882.8 680073.9 1571747.1 784406 423590.6 587629.4 650781 0 927268.7 825201.3 876653.5 485960.8 479404.9 0 454129.2 3320749.5 1205869.1 601136.3 1514264.5 996463 1266376.7 1336255.2 0 531625.5 3260124.8 0 0 0 791540.1 0 1399244.4 0 0 0 0 0 0 1909690 0 0 0 1215213.8 0 796702.3 0 760541.2 671767.7 2056225 0 0 0 698260.6 965143.8 978153 0 2658371.7 1369148.7 1563014.5 0 821262.8 904837.8 1499234.4 878313.5 487820 1583008.4 1294157.2 659936.7 921594.4 557730.2 810789.1 1449073.7 544573.8 0 0 0 0 0 0 1359078 782002.4 1142471.6 606719.7 1267834.2 1412900.8 1077839.2 0 1540658.9 1072407 1346182.4 2277203.5 1275854.7 2115169.3 1505962.9 1284503.1 1219741.8 889512.9 1246726.1 1361391.7 0 510758.2 2154614.4 1222437.8 813092.4 745221.1 917705.3 963492.7 482457.2 0 194393.6 614136.5 0 341351.5 884296.2 457880.1 0 1235814.9 340587.4 53949.1 416397.2 0 0 0 0 371.092_71.4 C13416 Sodium equilin sulfate M+H Unique NA 371.092 71.4 3 371.1013_28.3 347672.5 0 0 0 0 0 0 0 689924.7 6451994.4 17450595.7 13974291.8 0 183750.9 0 178011.2 547052.3 4104737.3 0 0 0 0 0 713765.4 0 0 0 0 9072599.5 0 845333.7 1989112.9 0 0 0 39152.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2194852.1 13979370.2 0 0 0 0 2312581.4 0 0 1254545.8 144654.3 0 0 1296851.3 0 3749430.3 2171086 0 0 7170512.6 0 0 9274731.1 555502.9 2770093.1 0 0 0 0 0 0 0 0 0 52229.9 0 0 0 0 0 0 5348729.1 0 0 0 0 0 0 0 381406.4 0 351044.6 0 0 11014543.5 0 871284.4 2242375.1 0 489946.4 345150 0 0 0 369255 355179 362399.5 0 957295.3 0 0 370040.6 391238.3 4228319 492749.4 360630.2 437966.3 0 553120.1 0 1883585 471713.1 406021.8 456073 1214808.1 0 488231.3 410340.2 405690.2 24263483.1 0 3388008.6 0 0 0 0 0 0 1517861.5 0 0 2705525.2 0 2387923.5 0 0 0 0 0 0 0 0 0 0 0 764.6 0 364528.1 0 0 0 956083.5 0 0 0 0 0 14962.2 0 0 0 0 3994926.1 0 0 0 6608625.8 0 0 0 0 11036906.6 0 0 0 0 0 0 0 2199978.3 0 5391603.8 2029947.3 0 878.4 11048640.5 0 0 0 0 0 946039 0 0 0 0 0 167142.2 0 0 0 0 1570602.5 252120.8 0 0 0 0 12414.8 167476.1 5811.9 0 0 18402151.9 0 0 49460.2 1055372.9 2729141.8 0 0 0 0 371.1013_28.3 C00051;C01897;C06924;C12089;C12392;C13836;C14647;C14796;C14797;C14798;C15056;C18693;C20516 Glutathione;5-L-Glutamyl-L-cysteinylglycine;N-(N-gamma-L-Glutamyl-L-cysteinyl)glycine;gamma-L-Glutamyl-L-cysteinyl-glycine;GSH;Reduced glutathione;Camptothecin;Clozapine;NAC-Diketide;Stealthin C;CGS 7181;Braxoron;9alpha-Bromo-11-oxoprogesterone;9alpha-Bromopregn-4-ene-31120-trione;(1R)-Hydroxy-(2R)-N-acetyl-L-cysteinyl-12-dihydronaphthalene;(1R)-N-Acetyl-L-cysteinyl-(2R)-hydroxy-12-dihydronaphthalene;(1S)-Hydroxy-(2S)-N-acetyl-L-cysteinyl-12-dihydronaphthalene;224-Trimethyl-3-(4-fluorophenyl)-2H-1-benzopyran-7-ol acetate;Terbufos;Cyclo(L-tyrosyl-L-tyrosyl) M+ACN+Na;M+Na;M+2Na-H;M+ACN+Na;M+ACN+Na;M+H-2H2O;M+H-2H2O;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+2Na-H;M+2ACN+H;M+2Na-H Multiple InChIKey=RWSXRVCMGQZWBV-WDSKDSINSA-N;NA;InChIKey=QZUDBNBUXVUHMW-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 371.1013 28.3 4;4;4;4;4;4;4;4;4;4;4;4;4 371.1037_75.5 0 0 0 0 0 871838.7 936865.6 600600.9 162760.5 0 1320436.9 664962.7 519192.1 1076778.6 1673679.8 387928.8 462220.4 838589 0 310780 0 453488.3 1220738.6 908074.8 195307.1 0 1317341.4 651652.8 182566.9 0 499822.3 2187886.9 0 509257.6 1509928.8 331121.4 334700.3 853163 1340191.2 1647405.4 2091817.6 47739.4 0 623253 0 491661.3 739502.1 603270.1 865137.6 0 1817451.5 0 0 439488.9 1674901.8 266192.3 792050.5 1849464.8 428385.1 736245.4 1828851.1 501146.6 1452357.8 1173411.3 682661.9 320069.3 0 618192.9 0 234309.9 1627512.3 1106255.3 0 292506.1 0 936079.3 651134.7 539868 1100810 0 918340.4 694498.7 0 309337.7 2002784.7 295566.8 0 216295.2 668061 705241.4 654525.9 1191106.7 0 421764.6 0 403697.4 223769.3 0 0 0 0 0 0 1004909.1 0 542081 0 0 627396.8 0 765025.3 791442.9 0 990783.4 1053157.5 0 1125015.4 956941.5 542706.7 456042.1 595598.1 828200.8 561150 0 0 357839.8 695827.2 715732.5 765524.6 759360.4 767236.4 947869.8 404864.4 0 531423 805366 559965.5 4018543.5 519153.7 0 666659.3 458063.1 520123.8 841556.8 0 740613.8 0 1312385.6 0 0 0 0 366415.7 1439630 1260643.1 849822.7 0 1354302.7 606548.2 0 561031.8 0 1292735 346317.1 305974.1 350633.9 2460107.8 0 605293.1 1063329.6 1612135 718794.9 752428.7 0 0 394530.8 0 757758.4 761233.6 1020347.1 486346.2 612282.6 1785580.3 0 1754890.9 2048.8 932977.4 1086552.6 461962.6 494754.6 443447.9 451516.8 187394.7 1090366.4 1528699.9 403774.3 0 41348.2 0 0 0 0 0 1008724.9 518159.4 1920449.3 545850.2 612278.5 1750038.6 2941108.8 0 958317.7 0 364375.6 1285413.9 433140.6 0 383335 404492.1 712414.6 0 724636.6 0 0 0 419557.1 394535.9 433742.4 533650.3 761171.4 265746.6 0 620946.1 715218 1386964.3 477168.3 0 1694675.6 658255.2 1273749.1 955076.7 356962.3 650456.5 0 0 0 507523.3 371.1037_75.5 C01169;C01897;C06924;C11229;C11561;C12089;C12392;C13836;C14647;C14796;C14797;C14798;C15056;C18693 S-Succinyldihydrolipoamide;Camptothecin;Clozapine;Epoxiconazole;2-(4-Chloro-35-dimethylphenoxy)-N-(2-phenyl-2H-benzotriazol-5-yl)-acetamide;NAC-Diketide;Stealthin C;CGS 7181;Braxoron;9alpha-Bromo-11-oxoprogesterone;9alpha-Bromopregn-4-ene-31120-trione;(1R)-Hydroxy-(2R)-N-acetyl-L-cysteinyl-12-dihydronaphthalene;(1R)-N-Acetyl-L-cysteinyl-(2R)-hydroxy-12-dihydronaphthalene;(1S)-Hydroxy-(2S)-N-acetyl-L-cysteinyl-12-dihydronaphthalene;224-Trimethyl-3-(4-fluorophenyl)-2H-1-benzopyran-7-ol acetate;Terbufos M+ACN+Na;M+Na;M+2Na-H;M+ACN+H;M+H-2H2O;M+ACN+Na;M+ACN+Na;M+H-2H2O;M+H-2H2O;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+2Na-H;M+2ACN+H Multiple InChIKey=RJCJWONCSKSHES-SECBINFHSA-N;NA;InChIKey=QZUDBNBUXVUHMW-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 371.1037 75.5 4;4;4;4;4;4;4;4;4;4;4;4;4;4 371.1857_102.1 24539798.3 8584501.7 10284255.7 10410021.6 20464524.3 10913851.7 10490652.5 9533041.9 10152391.8 10385444.1 18904341.5 10333666 13751070.8 11078399.2 10310534.1 10193838.2 10948949.8 9702960.1 8498699.9 10997446.1 10883599.4 11377396.2 11090254.7 13046643.4 11046837.9 8063080.7 7954063.8 12152570.5 13172648.8 19153402.2 10683009.3 11596304.1 13272946.2 9975543 10243616 11537426.7 10909250.4 10715292.8 8678166.7 11391956.1 14543304.8 9030755.6 10877220.7 19780262.5 18394974.8 17593646.5 21634955 19826038.6 8270057.2 8126215.3 19179208.1 5556264.7 4201667.4 4575951.8 13644349.1 14234944.5 13121929.4 13675273.9 17390492.9 15703403.3 14220913 15707587.8 18613742.5 14502526.5 14770789.8 15622661.8 13982542.3 15496607.5 19533578 17603017 11965041.3 13077446.4 15360148.5 15947977 7355478.3 5941905.6 15328033.4 19090662.2 15736413.4 16131077.7 15372445.4 19588334.7 19637327.8 13096017.5 13808990.6 12453897.5 12301798.2 13606004.4 13022752.6 11237195.4 11300884.8 11539786.5 11213616.6 11567028.6 14446484.1 12777062.8 13224994.9 7010369.8 6361350 4321461.5 5511772.2 6544338.1 6805560.9 9075099.2 17933756.3 15608005 17815599.8 17155063.8 17336563.7 17826550.6 17456996.1 17238042.3 15584028 16085704.3 20355219.8 14781099.5 12791296 12161697.8 10765587.6 11611519.3 11040252 10579733.3 10414452.9 7491134.6 12184081.6 12658998.1 16034884.1 12783844 11066299.6 12373364.2 11392414.9 10633759.8 13005722.3 11992731.1 13244176 5608223.7 7480638.8 0 8131727.3 16550739.5 11048495.9 7779035 11730659 10052011.4 10625745.9 12052875.8 6412334.5 7427697.8 5791113.1 5704362.8 7280316.4 3258007.3 7951198.8 11218129.7 13726743.8 4171141.4 12398918.4 12621295.6 15986839.8 16468529.5 15441699.7 15025998.7 15232726.8 12084279.4 15754318.8 13822664.6 14534357.5 14118529.7 6861880 13685221.9 14856732.6 12238978.3 11803730.1 7155439 4624736 16209983.5 19192311.3 12672620.3 10880673.5 16778088.6 14747964.2 13602778.1 9411029.6 14746185.5 13283069.1 13139425.2 13772429.2 13020282.6 17653699.6 15133990.3 12790752.3 15846209.6 15521840.5 10776101.9 8482172.1 10563396.9 6096644.1 7505776.9 7526555.6 3791289.3 5711583.2 5990234.5 13902452.6 10802431.1 15319642.9 12564743.5 14931116 14966787.6 15531622.1 17995201.8 16728975.1 15038697.3 14267540.9 16047428.7 15593594.4 16135496.7 15091554.8 13164767.4 14483644.4 12174185.7 14663277.5 14312804 7000273.4 5875115.9 18874326.8 13933297.6 19907109.6 15168522.9 13997191.1 14990376.6 11292561.1 11735456 10683082.7 12559024.6 0 12159045.6 10805950.1 10557156.7 12649634.8 11630686 10632522.6 8332932.2 10581319.5 5800225.4 5186944.4 6920670.4 12391293.4 371.1857_102.1 C09147;C15313 Calanolide A;317beta-Diacetoxyestra-135(10)-trien-6-one;317beta-Dihydroxyestra-135(10)-trien-6-one diacetate;6-Oxo-17beta-estradiol diacetate M+H;M+H Multiple NA;NA 371.1857 102.1 2;2 371.2126_81.3 4061935.5 3161548.3 5656590.8 3408174.8 923732.7 2094250.9 1852280 2673982.7 1542123.7 0 2313849.8 1395475.4 820911.8 1665734 1310749.5 1632649.3 3562444.8 1335002.7 2875999.2 2179498.6 1077848.9 2410578.5 1629320.7 3874545.7 1158670.5 3946757.5 3154189.6 0 2353177.7 2382007.1 3230397.9 3689114.3 2219218.1 1265270.5 3868653 2180087.3 3632938.2 1787062.1 3389691.1 1438363.2 1991354 1338400.2 1139450.3 0 1930643.9 3434824.2 2468666.1 3300550.5 2821367.9 2447382.5 5027694.3 2812016.1 4020482.2 3677968.6 1340962.1 0 2265579.5 2544571.8 6020900.3 1488066.6 6017192.2 3705981.9 1633536.8 1822304.2 1122682.1 3087559.2 1957151 3050789.4 1278786.8 2723510.4 3425912.4 1875163.9 1723959.5 1623717.1 3020629.6 4455204.4 2045334.1 1973904.8 2063242.2 1492031.8 2147838.1 1796354.1 2010981.8 2169077.4 1922688.8 3153188.5 1927761.1 1846388.1 1808771.1 1824847.4 1870350 1958350.1 0 1794820.2 2620346.5 2660129.6 1751497.5 4469296.9 2506410.6 5267899.6 2340696.3 2847369 2812107.5 3025850.7 2762234.2 2958564.9 2762260.7 1426078.8 1741819.2 3285554.6 2579367 3065150.8 1901518 1730106.7 2652183.3 1333021.2 3096388.4 3929527.6 1402257.6 1768503.1 1154915 5483049.2 2237717.8 2447400.5 2747999.3 249894.6 0 3222434.8 1791510.8 3597855 1817020.5 1540133.9 2188640.9 2626205.7 1778829.5 1501628 2982758.4 0 3100092 2541794 2688094 1371801.5 3174768.4 2239559.4 2398714 880843.1 4681766.9 5390562 5372002.7 2138708.3 7662136.7 640807.6 1504612.8 1246962.4 1896315.7 1063272.6 2338849 2845797.7 1865472.3 2260373.4 1350601.9 1710261 1853204.9 2679100.6 2022285.1 1496734.6 2090674 2135805 3355521.9 3627717.7 3532254.7 3065970.8 1788371.6 4530781.2 1235964.3 3376984.8 3403602.6 2649012 3225128.8 2068462.3 3226095.5 1112232.5 1922436.6 3124267 3899809.2 2624975.6 2511359.6 2719484.8 2377928.8 2533772.6 2036743.4 3511688.2 1958016.4 4388786.1 2028710.2 1909862.6 3428905.8 2926207.4 2548691.6 4518595.4 6272019.8 2273905.2 2488514.2 2241142 2562632.1 2291023.9 1743523.8 2266283.3 3141027.7 1737599.2 1692268.1 2278381 1175374.5 3892091.8 4662760.3 3483395.7 2543231.2 1478881.9 2336705.4 2703862.1 2932890.1 2060350.2 3936131.6 2779374.5 2575262.5 2708749.7 4861254.8 4116922.2 3476450.6 1794203.9 1245268.9 0 2319540.3 3028708.4 0 2945446.6 1417856.5 3348600.2 1720160.7 1690911.7 1327122.3 2365682 2837543.2 2299445.3 2383278.5 1755003.2 2315055.3 371.2126_81.3 C00062;C00792;C02385 L-Arginine;(S)-2-Amino-5-guanidinovaleric acid;L-Arg;D-Arginine;D-2-Amino-5-guanidinovaleric acid;Amino acid(Arg-);Arginine;2-Amino-5-guanidinovaleric acid 2M+Na;2M+Na;2M+Na Multiple InChIKey=ODKSFYDXXFIFQN-BYPYZUCNSA-N;InChIKey=ODKSFYDXXFIFQN-SCSAIBSYSA-N;NA 371.2126 81.3 2;2;2 371.2301_31.4 0 4521128 756187.9 978006.9 2313928.4 0 1177723.2 2671840 0 0 0 0 2063881.1 0 0 0 0 1427614.2 0 0 0 0 0 0 0 1520924.1 1113752.6 0 0 0 0 1812721.2 0 3184150.5 0 0 0 0 0 4535274.6 0 0 0 0 0 0 0 0 1508412.3 1587944.8 6741276 3563406.2 0 0 0 2648818.7 0 0 0 0 0 0 2582983.3 0 0 0 0 0 0 0 0 0 0 0 0 1267201 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 957490.6 2412292.5 0 0 0 494096.7 830831.6 5536144.4 6321509.6 1304653.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 850707.1 0 0 1122247.8 0 0 0 0 0 0 0 0 0 0 0 1587569.5 0 0 0 0 0 0 1446716 0 0 0 0 0 4763742.3 5382580.4 2366645.4 1091656.3 0 0 0 965220.5 0 0 0 0 2100990.6 4408768.9 0 0 0 0 0 2517944 0 0 0 1271281.3 1166092.9 0 858660.7 0 0 0 0 0 0 0 0 0 0 0 0 1098985.9 0 1545028 3371200.9 0 0 0 0 0 0 0 6117891.8 5505295.7 1584528.4 1117766.3 0 0 1612008.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 802294.5 0 1225601.8 1016822.2 0 3855270.1 0 0 0 6099132.6 0 3729553.7 0 0 0 0 1089313.7 2559319.2 0 0 0 0 1607759.4 2022360 872450.5 5528535.6 0 371.2301_31.4 C06495 Compound III(S);5-(7-(4-(4-Ethyl-45-dihydrooxazol-2-yl)phenoxy)heptyl)-3-methylisoxazole M+H Unique NA 371.2301 31.4 3 371.2623_27.5 0 6010243.3 4791039.7 3188200.6 0 0 0 0 0 0 16532804.3 0 0 0 0 0 0 0 3668197 0 0 0 0 4567824.3 0 7802206.4 0 3034374.7 0 15051695.2 0 0 5382174.9 0 0 4598409.6 5124311.5 0 0 0 0 0 0 0 0 0 0 0 4525647.9 5557319.8 7431567.8 5504434.1 1242358.5 0 0 0 0 0 0 0 0 3813994.5 0 0 0 0 0 0 0 0 3491900.5 0 0 0 10779975.2 7636751.4 0 0 0 0 5677493.1 0 0 0 0 0 0 0 0 8244929.3 0 10280371.4 0 0 0 0 0 2842614.8 6695815.3 6279063.8 5846642.3 9690465.6 5343759.2 0 0 0 0 0 0 0 0 0 0 0 4610338 0 3707423.7 6076896.6 0 0 0 4964080.4 0 14133097.5 0 0 0 0 2327240.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8129523 3327526.1 6555756.1 8573187.8 6970484.4 10286883 0 7886306.6 0 0 0 0 0 0 0 0 4863424.8 0 2646905.5 0 0 0 1678996.8 0 0 0 0 3912984.9 11202166.9 2429933.6 4073009.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4322225.9 9335901.1 8881496.9 9034740.7 6222049.8 5892729.3 0 0 0 0 0 0 0 4397548.4 0 0 0 0 0 0 0 0 0 0 0 0 1059722.1 4579152 0 0 5488424.5 0 0 0 0 0 0 0 0 0 0 0 4938985.9 0 0 0 0 2083959.1 14619574.1 7011729 0 371.2623_27.5 C01292;C04643;C10298 3alpha7alpha-Dihydroxy-12-oxo-5beta-cholanate;3alpha12alpha-Dihydroxy-7-oxo-5beta-cholanate;Ardisianone M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple NA;NA;NA 371.2623 27.5 4;4;4 371.2795_27 2118583.2 11723129.7 0 0 3406647.7 4146422.4 3392982.7 3465426.5 4067794.4 3800968.2 0 3758358.3 3081057.1 3536314 3493274.8 3401601.6 3218620.3 3717229.5 3699684.8 3595348.8 2952547.5 4356009.2 3191391.8 2298292.1 4046601.4 0 0 4486536.2 4659413.7 3046893.9 2836903.3 3635118.1 3146705.5 3763519.7 3160258.8 3418600.2 3886397.6 4259715.5 3678779.7 2325163.7 3887907.2 3416356.5 3719015.8 3292002.2 3871039.9 4504053.1 3150833.2 3562749.5 0 0 11815619.7 0 0 0 3182974.5 2732330.6 6752440.2 6188412.1 3663910.5 5199337.3 2334890.1 3803422.3 1729741.3 4643697.6 3445356.8 5269676.4 3303226.1 3372963 3715276.3 4359635.4 3646127.1 5433771.5 3261618.6 3886892.5 0 0 974318.9 3760517 3180422.6 5524485.6 5277808.8 2419189.3 3301341.6 2469837.4 2980574.2 986815 3359165.6 2020461.9 6718957.6 4090651.8 3583104.8 3742989.4 4145392.7 2580505.7 3863362.2 3383061.3 6338506.1 0 0 6983827.4 11342268.3 0 0 4525481.8 4107743.4 2124977.3 2612949.2 2908206.1 3508066.6 3187393.6 4710450 4179134.3 3783967.5 3008805.8 4317657.3 4252099.2 2514407.8 2026112 4674298.3 4198361.9 3832814.6 5555692.4 3245274.9 0 4552324.3 3434372.8 3040283.2 3563861.2 4195564.5 3194359.8 2741383.8 2494573.1 3426403.6 4201904.9 4802477.6 5053572.9 4226133.8 0 4624633.9 3233202.3 3958324 3317340.3 3475554.8 1956429.7 4497058.7 3528100.3 0 0 0 14527805.3 0 0 4244251.4 3085217.9 3006746.3 3834733.2 4065028.2 3588774.4 4118600.1 3730602.7 3165477.3 3684465.8 4049174.5 3718805 3504794.8 4461511.7 3977026 3344375.6 5202219.9 3552837 3644910.3 3058225.9 3516259.9 0 7907727.6 3112222 3718301.8 3005128.5 3641757.2 3684985.9 5287823.1 3167686.3 3320220.7 3203062.9 3910923.3 3324547.9 3367179.8 2470019.4 3408184.2 3512083.3 3015859.4 3729976.4 3413012.4 3303890.1 4865569.4 3265485.1 0 1234347.3 5930311.2 0 0 0 2506350 5433942.2 3084750.8 3344813.2 2860864.9 3561775.2 3191289.7 3695745.5 4585051 4642383.5 3069054.1 4109258.5 3477521.1 2721921.4 5470721.4 3003119.9 2989948.2 3762015.4 3905134.1 3260734.2 0 0 4911296.4 3585347 1927003.4 3073325 3298323.3 2717794.8 2865699.4 3868291.6 3795332.3 3213072.1 1288805.8 3918997.9 2787453.8 3974561.8 4427428.4 3127828.2 3621057.7 4315443.2 4054449.3 595031.9 9918967.8 11301222.8 3330292.2 371.2795_27 C13674 1-Naphthylacetylspermine M+H Unique NA 371.2795 27 3 371.2987_26.8 20358693.2 4825475.9 15682204.8 13804954.1 16798006.6 25241512.5 23974543.3 13429584.5 29135151.9 46035583.9 16930251.9 16995431.2 11953082.5 9285381.5 12544835.8 6865524 10971083.3 28955794.8 23385630.5 17829516.3 28713195.9 30542385.4 18042080.9 14077930.6 18642827.3 13188324.8 11320701.9 20240591.8 38569721.3 20602239.8 15826718.6 10259142.1 29237009.9 33014439.2 11062455.5 23763324.1 15778957.4 13994866.2 11043385.7 26083845.7 12260046.9 27527690.3 25658172.4 19609566.2 55865121.8 26260316.3 8873155.5 10323276.8 9667421.7 13213677.7 9232102.2 8425079.1 13007677.7 10539321.5 25070299 12865908.2 21929537.8 22235440.4 9934399.3 17180691.3 11868129.1 23546285.8 9921335.8 19870549.5 15001985.9 55437779.9 6243518.9 21450917.6 11272020.9 30705264.7 19218286.7 44753073.1 18765476.7 39759915.9 16381503.4 16141211.9 19808231.2 17491220.7 20150988.8 15749121.5 18490437.1 11899279.2 18573241.9 8481615.7 21135619.7 6362214.8 25183616 13203131.6 24495271.7 23276852.1 6288592.1 16464508.8 6790076.7 19296527 12637863.2 18177894.1 33471682.2 13318101.3 19573186 11644511.9 5521546.5 15317448.8 12244866.9 16270658.5 38828060.6 35288810.2 14423850.8 25070801.4 20241556.6 27607767.3 25068009.9 14812026.7 32452547.2 10807756.8 28064210.4 22157421.8 34517967.2 15491585.4 31401752.9 20297922.2 12384323.2 18383731.3 14532514.9 12000049.9 18000298.1 28814174.3 20344354 9047739.9 14685393.5 19953594.5 9174651.3 54701983.3 25738020.1 15840627.1 10848492 35537667.7 9587979.5 14837473.8 16305095.8 17663250.9 23575608.3 36515915.4 12841454.1 9083660.1 33233894.6 21970770.2 9463658.3 8160089.7 5680597.2 9234339.8 10552687.5 9468355.3 21664144.9 14721763.9 19976395.8 9110483.8 18572750.6 11766408.6 11423878.7 25703144 23428866.1 14382326.7 14914572.8 13040765.2 36619415.9 53752775.8 18422118.9 13257236.8 16578810.1 15814426 11929948.1 21789897.4 18496341.3 12151722.3 12505011.5 19524109.7 14626421.7 20132091.8 44384711.6 21729117.7 24188449.6 28706548.9 13245433.5 27568367.5 23441171.7 13444152.8 45561986.6 23846869 20479325.7 11441521.1 12180067.6 9883980.2 28824056.8 22081652.2 44151925.2 14279464 11518509.9 12954529.6 9870245.7 12212728.2 15954975.4 13223003.5 21976363.2 14245079.2 15719235.6 21718293.4 16507442.1 12799919 30656231.5 21740800.6 13799219.8 13539687.2 28070472.3 9962628.4 22725308.4 12908077.9 79345179.1 28291771.9 12545633.1 20515832.7 27749550.1 19093215.9 14047130.5 15393322.3 9140118.6 22477288.9 20680548.9 18006394.1 15818006.9 16534344.2 31190674.6 18882146 13621987.9 15712838.2 14896272.2 17005936.8 16211557.5 19711284 28161001.7 13982744.6 12522520.1 17958685.4 19558526 15284312.2 14549159 15455869.6 25683146.5 371.2987_26.8 C15422 2alpha-Methyl-17beta-(tetrahydro-2H-pyran-2-yl)oxy-5alpha-androstan-3-one M+H-H2O Unique NA 371.2987 26.8 4 371.3154_19.5 1151910.9 1312125.1 1202822.5 1349753 1250702.2 812960.7 1210816.8 1234601.2 1264282.8 1283911.8 1062728.8 905836.5 986108.9 941631.4 1412659.8 1453678.7 1405216.1 1221035.8 1280693.5 1380740.1 950108.1 1267606.4 1216190.9 1075112.1 511884.9 1358129.9 1260570.7 1282835.6 1374753 927417.4 728887.2 1043274.8 1706908.1 1424079 1373427.3 890226 1466886.2 1276721.9 1474322.6 3774285.8 1140623.2 974760.4 604599 785753.4 1122333.4 2133313.5 1267638.3 1576738.9 1030740.7 926053.2 1378311.3 1273065.9 1404468.8 1620979.2 1603045.3 899818.5 1370930.8 248490.1 1372369.3 1456816.1 954654.8 872971.7 980302.8 437055.1 1460653.3 1200278.6 1434166.7 1172524 204910.2 926125.6 752179.5 1656513.2 1444711.8 1561302.6 1415455.8 1605398.2 1592957.6 1392446.7 1668669.8 406278.4 1439698.9 641943.3 1574936.6 2079797.2 1018819.7 1021248.3 1015570.7 1092445.1 908709.5 591786.4 1251153.8 1454486.7 930271.9 1534094.4 1969885.8 735855.1 1644683.9 1606766.2 1532333.4 1752722.4 1368675.1 1370662.8 1455007.7 849065 1278836.1 1563393.9 833889.9 1346558.4 879196.6 1054647.2 1251749.4 692688.7 980933.7 408484.3 1171661.5 1024200.7 1127160.8 1275020 829249.6 1116955.5 912773.4 1050750.2 1134695.7 1486566 1611613.9 3673657.8 1048231.8 1360775 1262633.7 1388940.2 1139118.5 1213124.9 907720.9 987165.6 507243.1 1379202 1302634.2 1536320.6 585593.1 1238818.9 1133486.7 1784261.6 1048178.4 1544480.6 1251832.9 1254685.4 1467058.6 1352027.1 1620066.1 803971.5 1707615.7 1471044.3 1471312.6 1445660.7 1928375.9 1501578.8 382625.2 1514450.9 1162518.3 1398092.3 790827.9 858548 995655.3 985202.1 931452.5 937186.2 942436.8 1505326 773420.5 1061454.8 1272532.5 1397451.9 1402882.2 1447477.2 1300189.2 1358613.9 918173.1 1689053.8 1303215.5 1696949.5 1258844.9 1487713.5 1553219.9 1521889.6 366997.7 1903257.9 1541730 2223066.8 1611619.1 93044.6 993997.5 1303276.3 386235.7 1009290.8 1663708.6 1436689 1456310.5 1008728.6 1375000.1 2220013.6 1800084.6 1454118.8 1673429.3 1094623.9 947145 1645214.1 1537946.4 1423711.8 1562010.6 1799528.9 304049.5 1508775.4 667803.1 1397008.1 1474813.1 1871470.2 1609143.4 1099637.5 625050.1 1081245.6 1818441.8 512982.6 1550138.9 1248898.2 1295798.7 906467.1 1687846.3 1070117.9 789764.6 917941.5 1618572.3 1558902.2 1054938.3 644582.7 1382557.9 492399 1472026.8 1096832.1 994134.7 939829 1180377.2 928545.4 858199.9 1276550.4 1383710.9 839471 632485.4 371.3154_19.5 C14240;C19625 Di(2-ethylhexyl) adipate;Dioctyl adipate;Diethylhexyl adipate;Docosanedioate M+H;M+H Multiple InChIKey=SAOKZLXYCUGLFA-UHFFFAOYNA-N;NA 371.3154 19.5 3;3 371.3157_109.6 1407261.6 873160.8 1594489.6 1559320.1 1475479.6 1970283.5 1976671.2 1993734.2 1962670.9 1394996.1 1966111.8 817805.3 2142872.9 829426.6 2228664.2 2232699.4 2307795.7 2231671.8 1763630.8 1660784.5 1656542.8 1476313.4 920126.7 2084753.3 2089362.9 2276811.7 1655479.5 1471548.5 1882998.6 1189925.7 2238995.2 2111241 1930054.4 1929701.8 2264477.2 2366652 2352549.4 2242136.9 1830176.8 1802598 1886899.6 1660474.6 2202350.2 2290748.3 2121804.6 1663783.7 2096049.5 1180430.2 1074426.6 2412736.4 950581.6 1969960.8 1658490 1799600.8 1677235.5 1978448.1 2221150.8 2561901.4 2010577.5 1277666 2005074.3 942198.5 1574413.2 2002625.8 1702085.9 695397.3 1775953.5 1680256.5 1512989.2 2297327.6 1325348.7 1370940.4 2225716.8 2163243.3 2074148.6 2651241.2 1560664 1703064.1 907130.9 1345385.4 2138591.3 907476.5 1539751.6 2091841.6 1599372.9 1927388.1 1552501 2281921.8 2287929.6 1595201.9 2210103.4 1542149.2 1725617.1 2320286.9 1562621 2533564.4 1693878.6 2037483.2 1543092.8 1369312.7 2093274.2 887792.2 1887428.3 1550127.9 1866451.6 1975410 1789644.4 1597668.2 1292572.2 1048008.4 2131601.8 1568195.7 1542896.9 2183366.1 1634726.8 2272372.3 2034428.4 2191716 2139088.4 650053.2 1249932 1486162.5 1965669.7 2455074.7 1477217.5 986086.1 1371257.7 2265357.2 1713827.2 1712054.1 1528505.6 2110975.7 1727298.2 1984985.3 2285657.6 1704081 1962724.5 976080.9 2195708.4 2535588.9 2297242.1 2151961.9 1012830.2 2276615.7 2244777.8 1776667.5 1806036.3 1172852.3 2179617.2 2086201.6 800867.1 1107270.1 1960843.9 1727540.6 1563517.9 2158002.3 2201365.2 1396035.9 2051057.2 2143641.3 2358507.7 1474800.5 2148209.4 2122366.3 2033913.6 2006120.5 2068909.1 1143031.5 1627453.8 2133378.7 2133666.7 2066292.4 1985221.4 1993037.2 1682415.4 1188203.6 543051.5 2118417.9 2041299.3 1266746 1403721.7 2324346.4 2445967.5 1327645.5 2300247.7 1526804 1626244.8 2352375.2 2070407.7 1100833.5 2466011.2 2369641.8 2042496.5 2183107.4 1829437.3 1635908.6 2049203.5 2237958.4 2197958.3 1375131.6 1621540.4 786111.8 2020161.3 1747971.5 752756.4 2270591.4 1637033.5 2081209.8 1734368.1 2123696.4 2275397.5 1889160.4 1219548.4 2074088.4 1673164.8 1876204.5 2089741.3 1623622.8 2156840 2119600.1 1440014 2192901.5 1116143 1290142.7 2194169 1837481.7 2161190.1 1437506 2100786 1963234.9 2185686.4 2137536.1 1543993.1 2317177.4 1143224.4 2144919.9 2291073.1 545030.8 2208457.3 2035311.5 1748663.5 1635330.9 2073232 2457643.6 2438634 1495429.5 2275513.3 371.3157_109.6 C14240;C19625 Di(2-ethylhexyl) adipate;Dioctyl adipate;Diethylhexyl adipate;Docosanedioate M+H;M+H Multiple InChIKey=SAOKZLXYCUGLFA-UHFFFAOYNA-N;NA 371.3157 109.6 3;3 371.3157_214.3 2028231.2 1029192.2 817289.2 3247114 1527150.7 2591083.4 2598739.8 2579343.4 2099390.5 3040368.7 2018402.1 2228869.5 2946525.5 2768525.8 2300823.8 3573926 2948291.3 2761006.5 2643503.2 3302501.5 3834957.9 5403164.3 2651794.1 1958775.1 1604514.6 2576966.9 2995586 2732445.5 670486.5 4353365.7 1964104.4 3803848.1 3090386.2 3758391.7 2162013.3 1346265.8 1030381.1 2746033.5 3022602.3 1787953.8 2018246.3 1432540.9 2693783 2928924.9 1735061 1476280.2 2715797.3 1849966.2 3264427.5 1703615.3 2813346.8 2062973.1 4174468.5 4153363.1 1322985.3 2263737 2558295.3 2011287.4 2619618.6 2172253.2 2599394.5 2494784.9 2370815.7 2438280.6 1778726.3 3572617 2064457.7 3178126.7 2433047.8 2536947.1 3703551.6 4187582.9 703966.7 2207449.9 3572564.6 3019564.1 3187971.9 1953014.2 1491341.1 2077326.3 1677438.3 3273049.2 1699389.5 1497098.1 1376269.5 1611640.4 1609591 2415357.3 2717310 1403633.4 3324455.5 1549446.8 3359481.9 1688480.9 2814658.5 2959922.1 1817253 4934711.2 1547833.7 3370678 3964763.3 2539207.7 2824371.1 3022279.9 2360837.9 3202694 1107258.7 3379101.7 2161763.8 1176999 2005641.4 1447410.3 1091078.9 1118968.2 1229081.9 2482145.6 2464969.4 1548005.7 1642894.7 1381437.2 1329317.1 2122819 2962060.9 3235188.1 3417031.7 2822023.9 1977120.8 1119949.5 3314024.8 2968101.3 1831401.7 1538933.6 2083638.1 2043921.9 3821440.9 2958485.6 1824861.7 4214651.6 2682366 2219686.3 3901631.2 2313014.4 2943977 2519220.1 1673177.9 1956024.5 4020616.1 2900679.6 4817301.4 2888879.5 1258808.6 1471792.8 2073622.9 3216655.8 1016615.4 2606431.9 3241786.8 2610600.3 3174294.4 2740436.5 2663712.9 4112384.2 1863014.3 1787797 1297086.1 2125625.2 3863132.8 2416513.4 3278205.9 1325106.9 1754228.5 2580720.5 3047875 2526113.8 2883505.3 4869938 2157712.4 2238360.5 1831114.7 2024915.7 2379050.2 4761085.5 2984160.4 1101276.1 1273078.3 2286716.9 3988591.3 3022166 1959819.8 1483254.4 2512806.9 1973415.1 1549644.2 2596073.2 1501365.5 1748557.6 3767807 967061.2 2668866.3 4643467.5 4428041.3 1861324.4 1984701.1 2158123.5 3845946.4 3101066.2 1481565.8 2096702.6 2240622.8 1576141.1 2515473.4 1929867 2599994.9 1410847.3 1672426.3 2501098 1451815.6 2797022.6 3631081.9 2962100.3 2469503.9 1527708.6 4864918.5 3715592.1 1269235.1 2067762.5 2328274.1 3273248 3508270.9 1757175.9 2274473.2 2065413.6 3291868 1916545.3 3785453.7 1675320.6 2718240.3 3030937.4 3792779.5 1538925.7 1835921.7 1549059.2 2114766.8 2086729.8 1609312.5 3399015 2465830.7 371.3157_214.3 C14240;C19625 Di(2-ethylhexyl) adipate;Dioctyl adipate;Diethylhexyl adipate;Docosanedioate M+H;M+H Multiple InChIKey=SAOKZLXYCUGLFA-UHFFFAOYNA-N;NA 371.3157 214.3 3;3 371.3583_26 23061463.7 12864454.8 11659572.6 10759043.1 29826035 21375136.4 16476002.4 25032179.4 25940053.1 41755567.5 37439243 20985811.8 28671190.1 15249806.9 17114124.2 27602314.5 33094138.5 29741695.6 26868198.9 47794241.6 60406869 27238019.6 16189036.1 24552979.7 30706054 13721122.3 12751467.7 27939593.7 25142967.9 34550975 35191153.5 25262267.4 32037410.2 41574179.8 13016831.2 26831984.2 31623421.8 27284498.6 19142558.6 35783153.1 13524351.5 26510164.3 31871430 37719632.4 32156940.2 21487593.9 37947703.4 21350566.4 12035656.9 11751687.1 12725660.2 12708554.5 5768517.3 6404771.8 24215082.6 26644349.5 36756574.2 30550426.5 14937615.6 25252428.8 28374048.8 29050218.3 23292714.2 23062628.7 29028111.7 39384437 22112306.8 26850427.8 30435284.9 43256279.8 36153282.5 42064731.5 20057801.7 32125541.2 741346.4 2477990.7 25457377.9 20862498.7 35619322.6 38327528 21366637.5 24795738.7 24502724.7 29677414.7 22438422.3 21598070.4 28800238.9 28848106.8 26415542.1 35844106.2 22368243 31176837.3 27956446.3 24363908.8 32201355.8 36726068.6 36677365.3 7695593.2 7084208.4 15978496 10260367.2 12728218.5 13764032.5 18002409.4 41493286.4 29217813 26892269.5 23172715.5 42122259.3 36080913.8 19165326.7 27040363.1 25515550.1 29087157.9 45663015.6 21434305.4 28393141.4 31265657.9 31189427.6 32578730 18947193.6 35603192.5 29308455.2 6463759.3 36553145.2 40846222.2 3398164.8 27733952.8 37625353.3 26741464.3 20713485.5 35382204.5 29629012.8 29039644.4 25422437.5 22777655.6 26060870.9 3728213.2 30809218.1 37426202.4 23762368.6 31511677.1 19827496 21332812.5 29816075.4 34586812.7 3892124.7 3451968.5 16848362.7 14867505 0 11342693.3 18427063.6 17479086 14134784.3 19805208.8 28213037.1 29984249.2 25977447.8 35760261.5 17616375.3 20458964.9 25044475.7 36601983.7 25136061.7 28031866.3 35912599.5 37504188.7 25771834.7 29887558.7 34707440.9 19407911.2 17567872.2 11284854.4 12699330.4 23212451.5 38645185.6 26198325.1 46613641.8 25184457.8 23918904.4 23736658.8 24457725.9 34264704.4 40516119.4 25255169.6 30488877.5 23778335.6 25413017.8 30408458.5 19708534 24698034.7 31971677.5 38924180.2 37764940.3 25154510.9 3295175.7 0 19762909.2 14064816.6 9572185.5 7344124.8 33037151.1 26889181.1 18050889.8 27390513.4 30903677.2 25346308.7 21426416 31325574 25887837.7 28588371.8 23028895.1 22057830.5 34312733.2 25917629.2 44535105.3 32525789.5 31569195 25544179.7 42560427.4 31815407.7 2575872.7 2577347.7 28327598 28885141.7 26102520.6 27464735 37593681.2 24327859 43772145.8 29497385.5 26946079.3 34511908.4 3046314.8 33643606.3 18424246.4 35238503 36207407.3 31003988.3 22485162.4 28868003.8 26711923.9 9805350.5 2679369.2 15271102 25673260.8 371.3583_26 - - - - - 371.3583 26 4 371.895_67.7 836189.3 4394083.5 777552.9 957975.5 681412.6 3791036.4 821021.3 5862022.8 984533.1 967146 4503667.9 1083444.2 784150.3 3792740.4 2131635.6 2226273.1 797700 1404213.4 1955865.2 2844047.7 1040267.6 2636038.5 739979 2719780.5 874412.7 1253559 1415524.6 3402133.8 3696316.7 3451627.5 817364.4 3721436.2 818696.8 879894.4 1898168.7 1447404.3 985754.6 989626.7 4556569 972227.6 1452733.4 1047653.1 674365.1 542070.9 880696.9 787889.4 798616.9 3404937.8 418896.6 748295.5 0 0 1840652.2 1812155 711196.5 1170119.2 1917273.3 1739067.3 1956379.8 2821339 4287509.4 3773143.3 2508554.2 538650.6 933251.7 732539.4 2413890.9 2459499.2 1877547.5 685761.9 667893.7 828382.9 2057226.2 3144059.7 6126940.9 3412767.5 733426.1 188514.7 5640479.3 1639996.8 3490640.7 4133696.6 2192357.4 1897238.7 1288778.3 681804.2 411929.5 1508214.3 444200.8 592713.5 535850.1 1968093.3 3131214.7 3145494.7 1847574.1 1273198.6 502177.1 734700.6 638216.3 0 0 1112269.9 2185276.2 1078470.6 1882259.5 923175.6 2131893.8 1525891.1 972730.5 4218998.4 962892.8 967080.4 1067688.2 2098287.1 3466925.3 982483.4 1117207.9 4127755.8 1020761 887522.5 874053 2565655.9 1768046.4 2013452.2 951638 1713809.6 2424416.8 999829.5 1101798.4 3494608 920795.3 1711056.5 1000637 3110403.1 998775.7 3056307.9 816676.3 0 879351.2 960773.2 979608.3 1237497.9 2565435.9 2011875.7 887296.4 1759526.7 2841947.2 8859695.4 0 0 2264817.3 1194098.2 679629.4 1436938.4 1429891.4 2639949.6 2797067.3 720239.7 626936.9 914650.6 797607.3 738622.5 2738029.4 3598638.1 1995778.9 1222784 1823416.1 3270360.9 2320193.1 2630593.3 2640224.7 909996.1 1356277.9 4082281.5 1410150.6 988630.1 872834.3 817842.5 1803732.6 1752995.5 3964824.8 1172139 458505.4 788161.6 6290566.1 314239.9 693573.4 977167.4 1232839.8 3745241.8 772969.5 633163.4 2325317.2 2180072.5 2583786 1570248.2 729193.6 0 0 0 0 578152.4 1685478.2 2628548.9 711271.2 744712.3 3356279 1976316.6 2522932.5 715480.8 1545723 1129828.8 4859168.4 3394785.6 3968454.4 3157423.1 7073993.5 1692721.1 716197 764873.7 720230.8 1963754.7 0 1343861.5 1856497.2 504743.1 2559822.6 2294985.7 1561009.1 1114869 724911.7 2619392.9 675130.1 1409193.8 0 600769.2 668472.4 2381964.7 2284558.8 1456073.6 1167549.8 593334.1 1454900.9 1617561.2 1384144.4 0 662212.4 371.895_67.7 C15244;C18099 7-Hydroxy-12368-pentachlorodibenzofuran;24789-Pentachloro-3-dibenzofuranol;12378-Pentachlorodibenzodioxin;12378-Pentachlorodibenzo-p-dioxin;12378-PeCDD;PCDD 54 M+NH4;M+NH4 Multiple NA;NA 371.895 67.7 4;4 371.9075_61 0 3463172.4 1282962.6 1433362.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1702203.8 1257659.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1437889.3 1656770.1 6767299.7 3993856.5 4383890 4730759.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 708433 4705247 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 752515.3 822727.9 4476829.4 5338792.3 1380714.7 1233118 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1435283.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 691268.5 1024252.6 5229928.4 4930531.6 997668.4 1956873.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 933910.2 1907149.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1089731.8 2793265.8 5392013.3 4011727.7 1766333.9 1443645 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1300156.1 1526829.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1659273.8 1437903.5 6426503.6 0 371.9075_61 - - - - - 371.9075 61 4 371.9588_67.7 0 1269770.8 1896306 0 0 1295466.1 0 0 0 0 1711732.2 0 0 285.7 1937091.1 1269237.7 0 0 0 875693.6 0 0 0 2533553.9 0 0 0 0 2382184.9 0 0 0 0 0 0 0 0 0 1950617 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 73209.4 0 0 0 0 0 0 0 626298.4 0 0 0 0 0 0 10333.3 0 1031716.8 0 0 0 0 0 0 0 3090242.1 0 0 873173.3 0 0 0 0 0 0 494058.7 0 0 0 0 0 0 0 0 0 1515597.5 0 0 0 0 1799713.9 2420532.3 0 0 0 0 0 981911.1 0 0 0 2935681.8 70572.6 961417.5 0 1214464.6 0 1117465.4 0 1371565.6 0 0 0 0 0 1270423.6 0 0 0 0 737638 529741.9 0 0 0 105240.2 0 0 0 0 0 0 0 0 0 3754767.5 2177599.9 100072.9 0 1531285.5 940866.7 192854.5 143427.7 125153.5 144882.8 308036.5 2168180.8 142349.8 0 106510.6 0 1556078.7 0 0 142660.7 0 0 0 0 0 0 124947.6 0 0 97916.4 636359 0 127362.1 0 292010.2 0 710192.3 0 0 103162.8 0 1708873.4 455280 0 0 1295265.1 0 0 4918550.2 0 0 546637.4 0 351693.5 0 0 180219.8 0 0 0 0 1308596.1 0 176209.6 415832.1 2527723.5 881193.1 0 0 0 404440.9 0 0 0 1106857.8 0 0 2059656.6 0 173852.1 172547.5 383251.4 1273702.4 502566.4 0 182910.6 1207872 0 193779.9 707373.8 0 512869.3 357172 0 0 221511.7 371.9588_67.7 - - - - - 371.9588 67.7 4 371.9592_18.1 0 95581.6 0 0 114724.3 0 97622.2 98449.1 87275.3 72762 0 95681.5 72378 98250.8 0 82280.9 93912.6 112342.6 93944.7 71279.9 117547 103157.6 98708.7 73527.5 84054.2 70055.2 0 105581.2 0 112044 141881.1 114635.5 96363.8 74940.8 65767.8 0 82949.1 68720.5 101293.2 43341.9 63071.1 42399.3 176307.6 0 0 0 0 0 0 0 0 0 0 0 0 0 89182.8 0 99298.7 0 85414.3 92062.5 85070.5 0 102503.9 0 66724.4 0 0 0 0 103200.3 0 114317.3 0 0 0 71157.3 103112.2 66506.8 0 70301.3 0 0 0 0 0 0 100310.6 0 36017 84446.7 98490.2 35627.4 0 89334.3 0 0 0 0 0 37585.5 0 132777.3 98337.2 117622.6 0 68867.3 121005.1 101416.7 56150.7 60368.4 117518.9 74874.7 103039.5 99982.2 78906.4 64019.7 100336.7 87621.3 96996.9 69817.1 82368.4 90411.3 86766.4 99704.8 154806.3 93878.4 123336.8 107786.7 90381.8 108822.3 43605 51468.5 92667.7 111127.3 86341.2 59512.6 113778.5 82845.2 96792.4 61874.6 57490.9 95414 100110.1 78871.9 0 0 0 0 122901.9 0 132488.8 122123.3 107038.9 110368.4 49754.3 131398.3 94347.8 137296.2 115840.5 107621.9 0 87935.8 54422.9 86967.1 93870.4 119685.6 79729 73141 96281.4 0 0 59029.5 0 78287.3 0 75481 58239.7 43256.8 85273.7 87167.4 90920.9 80473.4 82687.7 83364.4 50424.7 49872.9 0 100456.3 97318.7 73547.3 97710.5 77069 97606.5 0 0 143364.4 0 0 0 0 95297.8 81327.3 72374.9 41214 50241.7 103046.3 100827.3 101844 123260.7 124897.8 0 76580.5 96590 52733.7 0 110451.7 98123.4 82229.7 84797.8 65825.3 0 0 0 121067.5 111893.9 91491.7 0 68363.8 76518.2 119094.1 94134.3 91653.7 152521.4 71993.2 111363 116731.1 82730.2 114992.1 115590.7 62293.2 102084.2 105755.6 47428.1 105174.8 147425 371.9592_18.1 - - - - - 371.9592 18.1 4 371.9898_69.5 481063.1 2468171.7 2771908.2 399920.9 1760654.6 4657469.4 993068.3 182080.9 1504175 686724.7 0 2483599.9 696719.8 1157625 0 2348640.3 2038604.7 431729.3 1165336.8 517372.9 1049325.1 1988797.7 1918701.9 662052.4 835292.1 1292288.3 787071 1826579.1 1625003.5 0 1017790.1 2453902 1883612.9 729309.3 5604865.1 0 1475532 1005523.8 1663919.8 542791.8 716111.8 2152260.7 700942.5 454925.1 677304.7 1383870.3 1552614.3 424172 5225949.7 522059.7 4107803.9 0 0 0 618576.2 1554440.4 667082.1 4556479.5 2274806.7 509204.2 1331016.3 0 1108910.6 558877.3 672493 836408 982187.8 1300003.6 2185859.3 1727361.6 0 721623 1649239.8 1000705.9 1589165.9 0 663673.6 735103.2 1757650.3 1290026.9 1553731.8 998245.4 1917843.6 1671400.9 575200 1287433.2 2689546.1 765885.7 2224430 1332306.3 1375207.5 1074784.3 2727660.9 669281.8 7720730.9 1224777.7 645815.7 2568099.1 318304.3 1503937.8 2254183.2 3057097.8 3313277.8 719054.3 1651593.3 1168841.3 1694539 642420 618098.9 373547.8 3857292.6 717824.7 5979760.5 1983435.7 485082.4 1209164.9 1143599.2 631754.4 517756.8 237930 1317294.6 1913352.3 1369948.7 126137.9 1556216.9 1174859.1 1467703.7 3102098.9 4513533 326209.1 1241472.7 2070476 483161.5 2110237.4 1167068.6 773480.4 2060068.9 0 453582.2 325615.1 921356.1 1780144.2 486195.3 2503515.9 2466492.2 807111 1539086.3 0 3517873 562936.3 587621 1392887.7 2087820.9 946876.2 3093372.7 740324.9 534705.1 1764080.8 1034348.8 935657.3 391197 1473876.7 1409839.2 1601857.5 574017.6 1084868 5271072.4 2549217.4 2308883.1 1163155.7 3700845.5 1888791.8 380698.3 907735.7 895908.7 3510371.5 867091.2 789362.7 816330.9 1633219.6 770580.8 1098143.7 2194793.7 1763822.7 529181.1 2653838 806079.3 1429617 2557654 776463.3 1230914.8 4712113.7 1366981 1789232.9 786191.5 3941808.8 899920.9 5952082.8 774804.4 425201.2 1141666.2 4197997.1 1883468.2 0 458705.6 1130973.3 770501 1953899.4 709828.9 211595.2 1767235 852529.1 2449622.6 315433.7 2158134.3 1754750.4 402348.8 931672.6 432056.9 1221943.8 1199795.4 766489.8 4243504.9 4844794.7 4286439.8 1535133.9 1079213.9 1703300.4 0 1000208 543778.1 1498923.1 834479 3599151.8 0 1579527.9 1307520.3 527919.4 1163559.7 4116233 532053.2 1212819.2 2017792.3 2340975.1 1722249.1 905710.5 398825 371.9898_69.5 C07362 Pipobroman M+NH4 Unique InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N 371.9898 69.5 4 372.0434_61.5 5944207.7 9365255.4 3122446.4 3422244.5 2239849.1 3757470.3 1880383.7 2884654 3628316 3810983.7 2334577 2209023.6 1985697.3 1616213.8 1910152.4 2142111.4 3784279.2 2679985.1 1604874 3796221.9 3420573 1694431.5 1513629.8 2310972.7 2669502.5 2463719.4 2523861 2131472.9 2073453.4 2403077.7 2077677.8 2295576.7 2230696.7 1749374.2 2424832.1 0 1981818.2 1584791.5 2592336.3 2716244.9 1080451.4 4690538.3 2299002.6 3185972 3343330.2 1700351.8 3319521.1 3160189.4 2676515.9 2588186.3 12140669.7 12376143.7 3676116 3924454.9 2082139.9 1995970.6 2151736.1 2952863.5 3205446.9 2500204.1 2583413.9 818478.2 2665821.1 2631493.4 2772502.6 1916990.9 2771288.4 999261.2 3108387.4 3406929.3 1124437.2 2642489 1569831.8 2610142.7 3627473.8 3786891 1322594.3 1822995.6 2141134.1 2485516 3938996.8 1424780 4285132.3 2504329.5 1944528.9 2254891.1 2925264 2538500.2 3091547 2437274.4 1087057 1725024.6 4161044.7 3428462.1 2401272.8 3248173.1 4849913.1 2946379.5 2614712.7 8543835.6 9865878.5 2876722.8 2770619.4 1681859.9 3661856.7 2204130.3 2111284.9 5486576.9 2216752.5 3476103.8 1849879.7 1761231.6 2106360.1 2202931.9 2628093.4 3501458.7 2043471.3 1993151.4 2241802.8 2375875.8 2475970.5 1691123.1 2232359.3 3436986.1 3310623.5 3134447.1 4594189.9 2121450.2 1294018.1 1843088.6 3118203.4 3278418.9 3321074.2 2779232 3072605.9 1904174.1 1404433.3 0 1367989.4 1557196.5 1020460.3 3801215.2 2084575.7 2204455.2 2360109.7 2207165.1 4678483.7 4754178.3 11170215 11132571.8 3676067.5 1114268.4 1742509.1 1222006.3 2454262.2 5224615.6 1211798.5 1757047 2365783.3 1912398.5 1993928.2 2803601.7 1243591.6 1681154 2322830.2 2783123.9 5368440 4169973.6 1189904.4 1120154.2 2054841.5 1405547.8 1604072 3849278.2 1362072.1 1462678.8 2390413.3 2282586.5 2727501.9 3995775.3 2635961 2179595.2 1868515.9 2830975.3 4736583.9 4384197.7 1789162.8 2844922.1 1801394.8 3107558.6 3332083.8 2014083.4 3454006 6742397.4 5469999.2 1949917.8 4047470.1 3597357.7 6809413.4 9750130.5 2727550.7 2919748.8 2637231.6 4970427.5 1485127.8 1715970.8 3838313.1 1321987.6 1957278.1 3348933.4 3265192.3 2941355.6 4142936.3 1944727 3396156.7 2188470.6 1734743.4 1466917.3 3152432.2 2085505 3009706.2 2536195 3721969.3 3264769.4 1892288.7 3775189.2 2337674.7 1668085.6 1148335.5 4043939.2 2086626.9 9992630.3 1813258.9 2136592.9 0 2374546.3 2913053.9 2450511.1 1321671.3 2249612.2 1565128.5 2983703.8 2340916 2361745.3 2328100.1 7373569.4 1669135 372.0434_61.5 C00113;C01302;C04302;C07017;C08425;C14510;C18527 PQQ;Pyrrolo-quinoline quinone;Pyrroloquinoline-quinone;Pyrroloquinoline quinone;45-Dioxo-45-dihydro-1H-pyrrolo23-fquinoline-279-tricarboxylate;Methoxatin;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;Furosemide;Progoitrin;2(R)-2-Hydroxy-3-butenyl glucosinolate;Glucorapiferin;Fensulfothion;Fluazifop M+ACN+H;M+Na;M+Na;M+ACN+H;M+H-H2O;M+ACN+Na;M+2Na-H Multiple InChIKey=MMXZSJMASHPLLR-UHFFFAOYSA-N;NA;NA;InChIKey=ZZUFCTLCJUWOSV-UHFFFAOYSA-N;InChIKey=MYHSVHWQEVDFQT-KPKJPENVNA-N;NA;NA 372.0434 61.5 4;4;4;4;4;4;4 372.0656_76.7 1299846.5 6558037.1 0 2251117.6 0 0 0 1171974.7 126001.1 1480670.7 0 1622589.2 0 0 1224753.8 1800081.5 0 3256123.1 0 4696958.8 6107566.2 0 1521572.1 0 1243331.5 1163817.2 0 4016683.5 0 0 314002.4 0 1893623.1 1160678.9 0 0 889281 0 0 1328397.7 1133084.8 882594 66107.8 700521.7 0 0 2334644.8 3112881.4 2303942.1 2630096.5 21738048.5 9218161.8 0 27257919.4 550794.5 335026 0 112696.9 80907.4 481995.6 725446.6 0 733696.9 0 274277.8 0 444284.9 0 1051822.6 0 74085.9 216123 0 659192 737455.3 3170386.6 580595.7 0 162122.5 0 1847308.1 129460.1 34192.3 0 0 379170.1 951330.7 540056.5 725210.9 969377.3 0 291547 1084400.6 244122.4 0 517777 1374286.9 1692220.4 699719.2 10959446.4 5786943.5 976626.8 899043.7 493317.2 350616.9 311193.4 659217.4 275844.3 264625.7 1393634.9 350273 835621.5 410736.1 368038.8 973698.4 1227196.4 724106.1 206166.6 253575.5 864930.8 597095.5 521148 317170.9 1016360.7 1211734.3 1104912.3 623716.2 528136.9 417355.7 264145.4 626701.6 893042 398094.7 1011074.3 269355.5 225832.4 395152.6 1506662.1 284743.4 308642.9 593677.6 1138814.9 426033.6 963809.7 310208.4 433526.5 2989641.9 6020168.8 31215880.2 10516862.4 30188921.1 163222.7 479247.2 228340.3 587568.7 218287.7 596269.5 324074.1 1253531.2 293309.6 288725.6 304337.4 203438.1 176971.7 236763.7 289799.7 197040.2 224114.9 168124.1 301641.6 195541.9 500756.7 228602.8 4834461.2 703023.9 278673.5 211412.7 413373.2 376424.6 1604560.2 250637.7 338659 183961.5 276995.1 2348291 1014986.7 557982.5 885497.3 478324.8 1250165.5 433506.3 316453.2 275809.9 1832804.2 1732125.6 705666.6 1169931.9 1621516.6 166515.9 7559755.5 2032177.3 0 0 0 0 0 0 0 0 1626183.4 395919.3 1623453.3 0 895107.5 793522.7 459190.1 369499.9 0 0 0 2820552.7 648614.7 2141889.8 7259872.8 90899.4 282056.9 0 4331659.6 410036.9 0 0 24290.1 297043.4 0 3728998.6 3709282.2 0 4251286.4 1106798.5 1934444.5 0 124281.6 0 3201418.7 0 11932428.1 6926281.8 372.0656_76.7 C11226;C18932 Fenarimol;Triarimol M+ACN+H;M+ACN+H Multiple InChIKey=NHOWDZOIZKMVAI-UHFFFAOYNA-N;NA 372.0656 76.7 4;4 372.0877_71.2 0 1152369.4 2730307 2784446.4 3297536.2 660667.1 1801983.1 2292626.4 929622.7 862413.5 6361207.6 1778198.2 2000484.6 1452523 2001296.4 1254025.6 1875190.5 2635321.6 2475938.3 1085334.7 658273 913898.2 1588763 6726871.2 1151186.2 3242419.1 3272342.9 5148198.6 902018.4 3932103.8 2155486.6 2309619.4 2664383.5 1701799.5 1152952.9 5183746.6 2393501.8 803112.4 1552173.8 1720387.9 567567.7 920300.2 836926.4 826810.9 1283954.2 1773508.7 910770.5 796695.5 2880998.6 2646260 1069709.2 910143 2004182.9 2427564.3 2114025.7 1273811.5 766712.7 257712.4 3140565.1 3894069.8 1745649.2 8544537.3 2451404.7 5034733.4 4082751.8 1837995.3 979855 2821219.7 2241683.3 1917211.2 4484411.8 857940.5 370413.7 336976.2 2341665 2659377.6 1715666.7 1913545.1 1957464.8 1165133.2 3179174.6 2831167.6 1570037.3 2407785.8 2848024.2 611114.7 1276099.7 3957711.6 1051983.5 2277921.8 2317580.2 2514390.5 1313891.4 1209552.6 939070.3 1727928.4 1036862.5 2568664.4 2265941.5 977182 885191.9 2700762.2 2742522.6 2394793.1 1124945.7 3256869.3 1871246.5 887045.9 1485752.5 2001572.9 2480972.3 3423171.6 1423415.6 1636562 4391314.8 403136.2 2119829.6 6883806.5 2086979.6 785431.7 1547067.5 4342823.2 1235307.9 2676889.1 1010707.4 1376831.4 1021937.4 1600774.4 5250786.2 1965026 1344759.9 2545276.7 800064.9 1468620.2 608775.3 5988901.3 2757699.7 0 999985.8 1619887.8 2017786.9 286689.1 2022616.8 1146278.7 1523778.7 3846982.1 3555225.8 3608986 1116619.8 997243.4 3543114.3 486379.6 2561491.6 3515703.4 2111240.9 1035067.7 1715557.1 3833349.1 1266738.7 662713.2 816438.7 741501.7 4337996.7 528332.6 2205352.8 633380.2 409172.5 234921.2 3124040.2 2026312.6 2088623.9 872898.4 2349057.9 3561144.1 1373692.7 3528807.2 3623422.4 2952948.1 1260843.7 1209881.6 2422740.3 600949.3 335540.1 852043.1 3701877.1 1440939.1 3556223.4 1613853.2 5033132.2 598294 682372.3 3751115.5 1098800.6 2216196.4 1443155 2580530.1 4687359.7 4379058.5 1210073.1 943962.4 2837876.9 3015933.5 1586913.7 3919122.9 3662870.7 3364198.7 2927757.9 2242055.2 2561390.7 3746641 1402920.9 1600095.5 1262327.3 1304110.4 2684856.9 3540568.4 995051 3148056.1 532631.3 1566049.6 1162103 1664907.4 3395809 3477335.9 2417415.7 1684856.1 5592116.1 6131746.7 948169.2 2249443.1 1525674.7 1042534.8 299560.5 516863.4 0 469573.1 581066.9 4680773.9 3258200.5 179122.8 283999.8 370767.2 1313640.6 2295335 2161646.6 887711.8 1559142.7 372.0877_71.2 C03174;C05247;C06499;C07104;C07342;C12600;C17243 S-Succinylglutathione;10-Hydroxydihydrosanguinarine;WIN56291;5-(3-(26-Dichloro-4-(45-dihydro-2-oxazolyl)phenoxy)propyl)-3-methylisoxazole;Loxapine;Quinethazone;Phenolsulfonphthalein;Phenol red;4-Methylthiobutylthiohydroximate M+H-2H2O;M+Na;M+NH4;M+2Na-H;M+2ACN+H;M+NH4;2M+ACN+H Multiple NA;NA;NA;InChIKey=XJGVXQDUIWGIRW-UHFFFAOYSA-N;InChIKey=AGMMTXLNIQSRCG-UHFFFAOYSA-N;NA;NA 372.0877 71.2 4;4;4;4;4;4;4 372.1849_103 0 0 255120.1 1784192.5 536943 547314.6 292527.5 0 0 191899.9 0 0 358535.2 253638.3 0 0 0 448698.8 0 0 71018.5 0 711680.5 0 619083.7 3551165.5 0 559085.5 0 56954.4 244202.2 0 0 53833 0 0 0 58725.3 0 0 0 0 0 325657.5 0 554100.5 2732578.4 738025.9 581782.7 888874.7 1744169.3 0 4138637.1 3853331 169602.1 250747.9 451323 99939.1 927647.7 160458.8 480237.4 170000.8 169284.2 393757.3 462649.5 637847.2 243281.9 194016.6 695112.7 454611.2 290704.3 508743.9 0 551679.6 3584713.1 2611333.7 322122.9 0 470554.5 566871 130183.1 0 676502.4 424546.2 1001221.4 178177.9 87537.6 195112.4 473720.6 0 331328.1 0 77011.9 0 0 78928.2 721889.3 0 0 175429.5 106696.1 1952612.6 1930792.9 0 0 528843.5 143328.4 280246.3 194784.4 569364.4 150234 156177.7 221243.9 0 0 0 0 0 151693.1 235067.6 0 0 0 0 175821.5 0 89050.5 257320.1 346134.3 148245.8 369248.9 130674 88958.3 192069.6 127026.9 131761.4 0 0 479839.2 449638.3 463726.8 436612.6 565210 0 93234.5 336104.2 4477120.6 3847400.8 352573.6 339713.8 0 0 147430.1 202903.4 286268.4 0 203437.4 0 882938.2 0 313552.6 0 503055 0 332997.6 172547.4 186912.6 827587.2 219848.5 0 0 0 230773.3 4966446.4 0 0 0 0 266530 632924.5 585453.4 77127.3 0 129826.4 0 0 0 0 247421.1 102099 300949.2 0 368807.8 0 0 0 1298722.3 184697.8 576767.1 255729.5 0 0 337321.8 372862.2 433684.9 0 241854.1 310287.6 376864.3 311667.6 523808.9 267568.1 392992.3 840726.7 526753.2 539143.2 42729 506630.7 0 699336 647944.5 263183.3 3840491.1 4498031.3 353329.1 723058.2 840269 139393.2 133128.4 759964 476282.2 165231.7 33693 111563.8 0 476015.5 0 139206.3 41811.3 0 0 76741.7 285716.2 407015.1 394862.8 3324.2 0 372.1849_103 - - - - - 372.1849 103 4 372.1904_107.4 172264619.4 60857022.1 73237801.9 72466545.3 142195480.7 79311799.5 74877228.6 70550234.2 71874919 74755944.7 73345618.4 74581102.9 95588094.7 77658349.8 74801810 71119973.1 78653623.4 72980914.9 61137663.9 79109394.1 77080473.3 76283620.7 80633447.2 78287009.9 80835668.4 57347620.3 57242007.8 82772851.4 92479272.7 78532637.4 76908520.9 82573219.4 59638266.3 72000624.1 70598159.7 68478674.3 66482910.2 76642594.3 62903963.1 79818819.7 100000659.8 64562165.3 75998453.4 136006273.9 126222302.9 123900094.6 147133904 139285450.2 58316492.8 57291311.3 128909956.5 54355770.9 32047026.6 30719116.1 93878848 99014356.1 89294959.3 93971636.7 117115574.9 108927014.6 96402573 96343021.2 123231117.7 98019205 98115169.8 106410412.3 97543875.1 105998328.5 132713832.1 117230716.8 81876639.7 90399492.4 103331183 109736696.9 47532423.9 40648484.8 104520905.2 125959186.2 108085851.9 109809643.3 105344604.1 133744756.3 133015911.1 89633240.2 95165499 86617777.4 82726620.8 93347582 89072776.2 77174982.6 77574124.4 77484753.3 76522119.7 78967506.4 95011612.9 86454919.3 91059905.4 45388403.9 43476084.2 41348587.4 47189385.5 41685453.5 40785839.6 62321313.9 125605723.4 109145276.4 121223943.6 118678388 117481069.5 124501338.8 119431120.7 119478396.8 104834101.2 108180433.1 107370533.6 100073609.3 76097174.7 74783400.2 73646741.2 78722537.1 74575335.8 71958907.8 71346178.4 48943068 81141141.3 89496777.3 108225182.3 88492034.2 71007327.4 87054828.4 78928277.8 73844212.7 90468313.5 77780391.2 91452035.2 39490308.3 51942340 90972172 56868458.8 113379284.7 76369193.5 55480131 84281931.5 70894013.8 75840962.9 84572825.1 52939331 46043315 45535009.4 61338416.3 41296624.5 22961065.6 58418802.8 60454650.3 96216784.8 26967152.6 84497226.6 85758452.5 107396884.1 109560562.7 92134311.9 104238990.1 96341114.6 84945541.4 60793390.3 93892449.8 95389555 95343997.5 48723324.8 97306127.3 102834894.9 87215342.7 83197122.8 47699598.3 30022741.4 96150412.3 111626755.5 90777065.7 75386862.1 120450308.6 103434599.5 94657544.6 68131101.4 101031920.4 95524423.6 92060063.2 94568897.7 92167932 124522280.6 105299095 89642433.4 106330234 113824058.1 74256290 62653218 73976825.2 56753829.2 51488326.5 57655138.9 47297710.7 40279360 38264986 95055465.8 74517322.7 102542276.4 96950501.8 104896667.2 104467952 102608636 122064927.3 116557942.7 102845171.3 98376569.9 115161706.3 108760353.3 107981544.2 102832729.8 93704561.3 99860452.2 89338811.6 103981233.1 96417566.4 46618161.8 37707065 132292139.1 99894204.1 93654390.7 103570681.7 95566527.6 102131604 79275726.1 82528351.2 73224275.9 86920528.7 68916304.3 84541189.1 69524938.8 73997456.9 72835353.6 80574366 74804599.4 52784304.2 76884788 34911061.1 33608432.2 50357928.7 81545922.7 372.1904_107.4 C00732;C03263;C05768;C10647;C10847;C12170;C12187 Ubenimex;Coproporphyrinogen III;Coproporphyrinogen I;Balfourodine;()-Balfourodine;Benzoylecgonine;Zephyranthine;Pseudolycorine;312-Didehydro-9-methoxygalanthan-1alpha2beta10-triol M+ACN+Na;M+2ACN+2H;M+2ACN+2H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple NA;InChIKey=NIUVHXTXUXOFEB-UHFFFAOYSA-N;InChIKey=WIUGGJKHYQIGNH-UHFFFAOYSA-N;NA;NA;NA;NA 372.1904 107.4 4;4;4;4;4;4;4 372.1962_85.5 3975948.1 3255261.7 5335839.1 6671223.3 0 0 2244912.9 1862677.2 3230060.3 0 2071744 1888487.8 0 2285909.4 2047117.4 0 2588714.3 0 5076632.9 2348712.3 2210224.9 3184524 0 3110800.2 0 3902278.7 0 0 3225611.2 2425202.8 2924577.4 0 0 1873245.6 3623744.3 2563058.5 3007971.3 2463908.9 3133059.2 2939485.6 0 2607137.6 2225081.4 0 0 4857650.4 0 0 3604772.8 3068663 0 3493380.4 6294227.4 5370945.3 0 0 0 0 0 0 0 3835860 0 0 0 0 0 3372347.1 0 2333795.9 3738152.1 0 0 0 4350740.4 4855170.2 0 0 0 0 0 0 0 0 0 0 2864582 2108681.5 2868086.6 0 0 2113135.6 0 2163214.7 0 3582593.2 0 2934438.7 2926515.1 3343822 3793816.2 3844595.3 3563618.4 3318079 4374997.8 3635138.1 3512638.8 2368668.5 2373024.6 3195984.4 2602521.8 2983926.8 2978257.5 2211391.6 3358136.5 2383636.8 4237876.1 2304619.7 2069287.8 2339546.3 1781325.2 4523387.2 2777452.2 3576891 3145192.2 0 3092160.8 2996924.8 2475702.6 3343025.4 2378510.2 3466629.8 2533098.5 3433408.9 3070004.1 3094376.4 2933708.3 0 1790485.5 5408658.3 3087876.6 2801864.3 2607408.8 1857067.5 3915885.1 1937039.7 6422477.2 7287556 5496374.6 3153602.1 4393875.6 832263.4 0 1513186.8 0 1268649.1 2895435.2 2270482.4 0 2661460.2 2054851.7 4348143.1 2171510.7 3356960.7 2574310.2 4413851 4464411.6 3485362.4 4944561.7 3359607.7 4001839.8 3518652 4257204.3 2932492.9 1464941.9 2847600.6 3901204.6 3583802.9 4378820.4 3629243.4 6039554.1 2104872.3 2111582.7 3836590.6 2783321 2446447.5 3384834.4 3435646.2 3073626.9 2350475.8 2012359.1 2199188.1 1984450.5 3702462.7 3452366.3 2590033.3 5300996.8 4856382.1 3036163.3 3373865.8 3169650.5 3295119.4 3085992.7 1507216.8 4481091.8 1872811.2 1538407 3669087.5 4424111.2 2960090.8 3781744.1 3713500.4 3612652.5 4561316.1 6433779.8 3949400.3 5037234.5 0 3000134.3 4712410 3691023.4 3568982.9 4954879.7 3624870.4 0 3641489.7 0 5087111.1 1744447.7 2833221.5 1868225.9 0 2636509.2 1560674.6 0 3052225.8 1543265.8 3534530.1 2196516 2806398.2 2609705.3 3705967.4 2503478.8 2343584.1 2157345.8 3213490.6 3525781 372.1962_85.5 C09335;C11708;C19843 Ancistrocladine;Sultopride;L-Asp(4-L-Arg) M+H-2H2O;M+NH4;M+2ACN+H Multiple NA;NA;NA 372.1962 85.5 4;4;4 372.2594_26.4 6219590.4 0 0 0 0 0 1277937 0 0 0 0 0 2349064.4 1844631.2 2174860.9 0 1830299.7 0 1258086.9 0 0 2126385.3 0 0 0 0 0 0 3021328.1 0 2968116.5 1371493.7 0 0 0 0 0 0 1245581.8 0 1080272 2121117.1 0 0 0 0 443139.7 3284719.6 0 0 840340.8 0 0 0 814467.2 0 0 2687411.1 0 3447425.1 0 0 1933839 1943810.1 0 0 0 2396406.1 1341818.4 0 0 0 0 0 0 0 1428756.8 0 0 0 0 2258355.9 0 222751.2 2150045 0 0 0 0 1130501.3 3151105.5 3339137.4 2006807.7 0 2123897.5 0 0 0 0 0 0 0 0 0 0 0 2119213.8 1718094.1 0 0 742486 0 0 4661875.4 0 0 0 0 0 0 0 0 1925993.2 0 2158017.8 0 0 0 298071.7 0 3179140.9 0 2078760.4 0 0 2310909.7 0 0 1209561.2 0 2049003.7 0 0 1725363.2 0 0 0 0 0 0 0 0 2506982.4 970421 0 683849.7 0 947207.2 2371938.6 2022228.4 1825399.7 1003097.1 0 2600604.4 0 0 0 972588.8 975207.1 0 1640339.7 0 0 0 0 0 0 3742757.9 0 0 0 31552.6 3414527 0 0 0 0 0 2206177.2 2917856.8 0 2769779.7 0 0 0 3517898.1 0 0 0 0 0 0 0 0 0 0 0 1743105.5 0 0 1945670.9 0 0 0 0 0 0 1736142.8 2053173.4 0 0 0 0 0 0 0 6959597.5 1712175.9 0 0 0 0 0 0 0 0 1466846.5 0 1499491.3 0 0 1478105.7 0 0 0 0 0 372.2594_26.4 C12151;C17710;C17991 Mycolactone;Sannamycin A;Istamycin A;Istamycin B M+2H;M+H-H2O;M+H-H2O Multiple NA;NA;NA 372.2594 26.4 4;4;4 372.2744_23.8 800200.3 17845648.7 8602987.7 8225926.4 0 2369372.1 2269556.9 1687245.9 862293.6 2296149.1 17806922.8 2225682.1 1733651.3 1121949 821416.2 1690324.1 373877.9 1621116.1 3838424.3 1101369.2 846152.6 839131.7 759326.5 4766878.8 1429056.8 8093401.6 6437621.1 1315573.9 1029015 13630480.6 1314042.4 1033399.2 4468493.1 773204.1 2268016.4 4427102.3 4663489.6 0 1326910.4 1700858.3 2070124.2 0 1356750.8 1191125.5 0 2986833.9 152558.3 2697440.1 7074138.9 7050849.2 18615839.2 18649901.9 8288001.7 8081000.4 2530365.1 926494.6 1333716.2 2958702 767525.2 1384731.4 888775.8 7539397.5 2264957.5 2714539.1 257076.6 1509200.2 0 0 1572401 2402175.2 7624379.7 1380591.9 900989.9 0 7504551.3 7121268.8 0 0 0 1853765.3 3068413.4 748726.9 976120.8 19465 2088105.6 538296 1998902 1125044 0 1332869.5 0 3504744.7 0 0 321346.1 694660.8 0 6910424.4 7835771.2 19262981.2 17711527.6 6582878.7 8412438.9 1163295.5 0 0 0 662229.6 1027687 0 0 0 2119297.9 1773337.2 5324359.2 1360450.3 2391129.5 6720762.1 3298876.3 1092733.5 0 6015087.5 2601733.7 5181519.2 0 0 0 492114.7 4202231.9 0 2897409.4 0 604234.4 1125173.2 1304788.2 380426.1 977850 0 584893.5 0 677518.6 230409.4 1777134.5 381520.2 0 0 6834946 6631036 20182908.1 19914282.1 10425917.8 3933977.6 0 1639462.1 0 2559039.3 0 1563699.8 393501.4 0 0 1521559.3 1779218.8 0 2265169.5 0 635706.9 0 2973296.2 1171959.7 0 3064653.2 2174583.1 10226697.8 6867601.2 3552983.9 2170556.5 2807621.6 406755.8 0 2017402.3 0 0 0 0 554873.4 1446176.2 3622070.3 0 422581.3 1049469.6 579649.9 396455.1 0 0 1760962.6 8551179.8 5447387.3 18161371.2 18333396.1 6226098.6 6029328.7 0 0 0 0 0 0 0 4984180.9 0 0 2498264.9 2151122.3 3874681 0 0 0 557070.8 0 1141466 0 9274245.2 8188392.8 0 0 2490470.9 0 767288.3 0 0 0 252217.9 0 0 576587 1868187.4 0 5113597.8 375182 903389.9 279557.1 819302.6 5714088.2 6925827.3 16137357.4 0 372.2744_23.8 C14833;C14835;C14837 91213-TriHOME;9(S)12(S)13(S)-Trihydroxy-10(E)-octadecenoic acid;(10E)-(9S12S13S)-91213-Trihydroxyoctadec-10-enoic acid;91013-TriHOME;91013-Trihydroxyoctadec-11-enoic acid;(11E)-91013-Trihydroxyoctadec-11-enoic acid;910-Dihydroxy-1213-epoxyoctadecanoate;910-Dihydroxy-1213-epoxyoctadecanoic acid M+ACN+H;M+ACN+H;M+ACN+H Multiple InChIKey=MDIUMSLCYIJBQC-MVFSOIOZSA-N;InChIKey=NTVFQBIHLSPEGQ-SYMVGPSASA-N;NA 372.2744 23.8 2;2;2 372.3018_25.2 449305 0 0 0 369275.7 1340383.6 2191628.4 0 1304468.4 6457705.6 0 0 0 650992.1 879482.2 707863.3 747099 725514.3 2297306.6 0 2985326.1 3010263.9 1080487.6 0 1260720.6 0 0 807643 2000277.9 0 932777.9 0 1031211.7 1955502.8 0 1964005.8 560913.9 431800 0 1949395.2 1070363.4 795847.5 1478544.1 626195.8 4375848.2 1656486.9 0 0 0 0 0 0 0 0 0 0 0 1228971.8 0 562835.2 0 0 0 0 0 2752370.4 0 1285693.9 0 1910618.4 0 3394200.1 2226229.1 1701933.1 0 0 233520.3 0 2117115 1080064.9 0 0 926506.5 558769.9 697122.5 0 0 0 1705856.8 1145634.4 0 558659.2 0 684850.1 0 1006214.5 996633.6 0 0 0 0 0 0 1275964.3 2285225.2 2305558.2 827877.7 1229651.3 650529.2 1002741.8 1263083.6 915637.9 2586224.4 727473.4 1744100 1519600.9 2497039.6 0 0 592300.1 0 0 0 0 661365.7 0 2023768.3 0 382045.1 1208909.9 0 7065260 2123609.1 721511.2 0 2939739.6 992011.5 0 403422.9 406778.6 1850116.5 2508654.6 1106812.2 223245.8 2762671.7 0 0 0 0 0 0 0 1195764.7 2481298.1 1805281.1 0 158981.8 0 920069.2 644869.8 1340673.2 1361916.7 669017 0 4651666.8 4591156.8 2127527.9 0 99429 218471.4 1299199.4 2086911.2 703533.7 0 0 0 0 207111.1 4111275.3 1667159.1 1795401.3 531910.8 0 857175.5 738514.1 201526.3 2829497.7 2023913.9 1333980.5 2122727 0 0 1214675.5 0 1842025.5 137116.1 0 0 0 0 0 0 1297179.8 0 0 861157.3 3316442.5 0 2265688.8 0 714371 1012408.8 1461960.8 0 1169661.2 531461 7071434.6 1660653.6 1071130 454760.8 1665801.9 806646.1 0 0 706423.2 1279564.1 0 1338715.4 0 0 1736679.9 877412.4 1223533.5 724181.4 0 0 815946.2 1208075.1 1788781.1 0 0 564597.9 1336931.8 0 0 0 0 372.3018_25.2 C14958 17a-Aza-D-homoandrost-5-en-3beta-ol M+2ACN+H Unique NA 372.3018 25.2 4 372.3113_26.5 26792908.9 10893869.6 18062233.6 14793409.5 20662254 27758724.7 22588875.2 15848033.3 31094554 49735436.7 23308192.7 24156415.7 12616170 14620861.4 19477938.6 9925301.1 10362570.9 34788140.1 48159060.3 45536233.7 45491185.5 26037920.9 26453566.9 11553954.3 35895129.7 15698595.8 16597036.7 33670888.5 36211553.4 26383179.2 19989974.6 26620366.1 47215007.4 55597363.7 37756623.5 27334721.9 17837498.2 24091000.9 15329369.9 33229210.2 21466790.2 42717096.2 33358732.2 35042659.3 41295396.5 36970243.4 16493630.7 28853869.2 16779417.7 13941548.7 15773884.7 13431163.4 18554845.9 19837673.4 52035359 25293011.1 17483690 23203251.8 14244609.8 17864008.4 29035756.9 49382938.7 24681023.7 32561683.9 39598015.6 57296516.3 14728279.6 21731358.8 19225729.5 36175814.1 40935760.9 49008802.7 18610396.7 21645199.7 15923259.8 17509269.1 28527708.2 21264165.2 36973180.5 30702150.6 19196108.6 24588420.1 36809792 18211093.2 28931140.7 11084566.6 26442753 25861940.9 27266296.6 24581272.4 20899135.2 19452060.4 22022824.1 14036442.3 22042462.6 41764220.2 43271825.2 18803971.6 14969495.1 15886888.5 16969828 18968849.1 19472677.1 24510293.9 46607070.7 37861635 27101080 34807441.2 29547066.5 35405320.4 31146806.7 24234789.3 37372673.5 17789549.6 29502163.9 25817617.5 33717382.9 21596517.1 37131804.4 22354114.6 23496017.6 29751118 23190646.9 20447458.3 23469737.7 89746889.7 22422580 17192528.1 19797856.8 27131970.2 24792592.9 44981665.5 31206049.8 26233538.6 25285144.4 29285131.6 21472800.3 24418825 20992848 27454857.8 24835740.3 35765249.6 23913086.9 18092079.9 30295181.9 66440451.8 19004873.7 17928261.2 15566021.8 16100728.5 16882863.5 20940273 25419368.9 16100269.2 25684557.3 17380223 21067892.3 19060340.8 16663442.4 36368065.3 21438522.5 25199012.6 19507036.6 17873711.2 47605691.8 56836697.8 23991552.8 28813352.9 36456467.7 21242785 17510148.6 19336014 19294655 17391823.1 18477858.2 22558532.9 24204716.2 26413948.1 52767607.7 30702388.1 30170022.8 30336469.8 24296521.7 25337085.9 34547261.7 20366980.9 70911245.3 16603207 28543261.2 22449583.2 17437070.8 14915834 36690061 32290558.1 59135094.5 25978841.6 19448193.4 22161918.5 17431417 12548646.4 15901024.5 20713684.3 28057373.7 18374897.8 26164070.6 30636329 26766668.6 17599377 43729751.7 19811112.9 22441734.4 26454557.7 30514687.9 18682567.1 40998825.2 18036378.9 73905022.2 31742041.7 15855618.4 30321630.7 29983863.8 29733907.7 19138941.8 14527651.5 13797949.1 40872863.7 32232085.6 36545651.5 23826933.1 55444321.5 35947895.2 49919255.1 20116273.2 23865529.8 21802624.5 21649907.5 12182055.5 46235293.1 27257363.2 19952333 18945152.2 30328679 15597474.8 16497084.7 17754698.3 18066155.2 31700661.1 372.3113_26.5 - - - - - 372.3113 26.5 4 372.3189_21.5 0 12446312.2 9419467.5 11625449.1 18847777.1 26769330.6 15824634.3 8247207.6 6426350.4 0 16035453.9 24799309.6 11602149.5 1592055.2 2873427 7524277.2 0 22659246.2 33913803.3 18603481.1 28137051.1 16759608.2 10477315.7 8734926.8 0 12055871.3 11842041.2 0 9560488.6 22945779 3131968.1 16544446.7 42126392.1 29582105.5 12403328.2 14297468.8 5685948.2 9437986.8 5984496.8 14657732.9 0 0 11580716.8 15882325.8 29124684.7 0 0 7726501.2 22804431 14343639.5 13402570.3 0 11059981.3 8273023.4 0 20535968.1 18553538.4 7822371.9 9573328.8 8626035.8 23912070.1 34330764 13956865.9 26849667.7 0 37884711 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4652317.4 2907912.8 1831712.3 1746564.7 3372051.2 1320134.7 3005458.3 3820351.1 2483759.2 3845825.4 4398045.4 5960981.3 1804218.2 4336031.1 4640431.5 3857397.9 5149923.2 2933688.9 3167497.9 2555070.7 2529888.6 1006501.9 3586456.3 3298623.8 5266436.6 1843538.5 3198777.7 2851914 2729104.5 3912194.2 2705961.9 2882200.9 2193479.4 3319588.3 1761553.7 2303526 3346083.8 2742797.8 6449070.6 3506676.7 2399220.8 4509928.8 3206733.6 6127003.2 1780703.8 4202117.5 3979770.5 3307835.9 3063245 2846007.4 1621516.6 2491595.5 1537477.2 3035845.7 3130019.9 4169292.3 3576523.7 4560978.5 2886607.6 7707547.1 3182164.5 2852190.2 2800883 4076429.8 5450930.2 0 2145564 1991999.3 3685291 2230171.8 2546684.6 3565297.9 4185543 3160310.8 2545480.9 1101827.7 1720197.3 2583637.5 373.0557_69.1 C10334 Dothistromin M+H Unique NA 373.0557 69.1 3 373.0681_69.2 0 0 1436516.6 621128 1646133.9 2865430.9 2504770.1 4979843.3 3632462.7 2681490.5 5309572.5 3202738.4 2533822.5 5561137.4 9421971.4 3162424.4 510361.9 3114800.4 4274739.7 0 4830394.5 5638980.4 3485011.7 3048362.7 2755923.5 0 0 0 5034924.5 5537800.2 7138052.1 5799362.8 0 2258257.8 4712336.4 6868897 5879244.4 2032219 2759303.8 0 0 2482820.8 7349889.4 2009957 2589318.9 5057306 0 6274792.9 0 0 0 0 0 0 3808885.5 0 3446302.2 4984224.9 5509294.6 4209567.6 6400810.5 3470033 0 1360337.3 0 0 0 3898844.8 8010938.6 4565526.2 6549142.9 5533544.5 7514714.8 0 0 0 2540063.1 7814920.9 0 0 0 7164799.3 3277434.5 0 5518743 0 3075593.4 2723700.3 3139516 1490265.3 2404078.7 2209981.6 4702900.8 5386246.2 3572517.3 872590.4 3619989.6 0 0 553200 0 0 0 1255143.1 0 8412094.9 7585293.7 0 4718254.5 0 2073613.2 5836360.5 6530289 5266000.8 5268939.1 2750035.9 3490273.5 2391622.5 3985507.6 0 3819062.5 3593267.5 3251648.5 0 2413856.8 2632690.7 0 5097867.9 0 5916809.8 2884778.6 5081945.6 0 5487635 0 3713391.5 0 0 6899022.5 1923459 3254582 1860396.8 0 0 5345221.9 0 0 0 0 0 0 951753.5 0 0 2438939.5 0 1632967.4 4833424.7 1042047.1 4190899.9 0 0 3246168.5 3848415.2 4956138.8 0 5508290.9 0 7039494 8215124 2738662.4 4576221 3839519.9 678776.2 2014030.9 3096703.4 3596780.3 0 4560307.4 4735164.7 8987313.6 4553236.5 0 0 6844436.5 0 0 3750098.7 5576437.5 6043092 0 6329860.9 3102426.6 0 0 4121682.3 0 0 466591.8 0 629389.5 0 5995500.2 5754787.3 3857478.7 6973733.3 4651388.5 6168180.2 5276495 2315251.2 5622979.3 1704239 0 0 0 0 6244627 6589971.4 3690892.9 4929462.7 5516605.1 0 141321.8 0 6660348.3 7525519.3 6047699.3 4961666.1 0 1546625.5 0 0 0 6932152.4 283619.6 4332594.8 3976620.6 3606600.8 0 7577427.2 2963737.3 4916813.9 2809663.1 2016506.3 0 3106704.7 2488733.1 373.0681_69.2 C09060;C09305;C09479;C10295;C12370;C12377;C12378;C14985;C14986;C16188;C16189;C17113;C17475;C20684 Angelicin;Isopsoralen;Psoralen;Ficusin;Betagarin;52-Dimethoxy-67-methylenedioxyflavanone;Alteichin;Alterperylenol;Tetracenomycin E;Tetracenomycin B1;Tetracenomycin B2;8-Demethyltetracenomycin A2;6-Hydroxy-2-(4-methoxyphenyl)-57-dimethoxy-4H-1-benzopyran-4-one;6-Hydroxy-457-trimethoxyflavone;2-(4-Hydroxyphenyl)-567-trimethoxy-4H-1-benzopyran-4-one;4-Hydroxy-567-trimethoxyflavone;7-Hydroxy-245-trimethoxyisoflavone;9-Demethylmunduserone;Furocaespitane;Ophiopogonanone A;O-Carbamoyladenylate 2M+H;2M+H;M+2Na-H;M+Na;M+H-2H2O;M+Na;M+H-2H2O;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2ACN+H;M+2Na-H;M+H-H2O Multiple InChIKey=XDROKJSWHURZGO-UHFFFAOYSA-N;InChIKey=ZCCUUQDIBDJBTK-UHFFFAOYSA-N;InChIKey=IHPVFYLOGNNZLA-UHFFFAOYNA-N;NA;NA;NA;NA;InChIKey=ZXJJBDHPUHUUHD-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA 373.0681 69.2 4;4;4;4;4;4;4;4;4;4;4;4;4;4 373.1797_81.7 6120737.7 1798422 1883823.9 2174284.7 4608639.2 3013037.1 2750628.8 1007234.8 2778971.8 1428625.3 933367.6 3965192.3 3753285.3 1447035.6 1415974.6 0 0 2570465 3855831.4 1922087.6 2744301.1 3643297.7 3051286.8 1000147.1 4447865.3 2075537.7 2229279.1 3874907.3 6078421.6 1693809.4 2209953 1641084.6 0 1254884.5 0 0 1090155.6 2411316.8 1033082.4 2862853.2 2345254.4 1874587.5 3127767.6 0 1723138.5 6156796.8 870698.4 2966532.4 1906229.4 1585701.5 1736308.7 1852832.3 3274826.8 2956057.9 2026286.6 1284835.9 4554214.9 2067061.8 6568803.9 2189922.6 1734305.9 3702278.5 2277772.4 2715637.7 3394270.7 5487234.9 3780193.1 2282783.1 3036100.7 2856560.1 1186130.2 1333539.1 2901231.7 2421218.3 2413908.5 2683971.7 2357549.7 1691861 4159535.3 3435125.3 4103542.4 1515134.6 3399475.8 0 2629803.7 4104448.5 868767.1 4337405.4 673987.7 0 5375147.5 1925254.6 890839.6 882216.1 1015409.8 3488100.7 4984457 1332060.7 1207554.9 1712466 1980612 1849589.9 1741590.9 1876674.3 5386275.3 2374648.8 4034207.2 508695.3 2290183.9 2689967.6 1604899.8 3768679.7 2310260.1 3652684.6 3534436.9 2475253 0 763527.9 1281066.8 2639099.1 1778763.8 1506876.8 2242090.4 5401713.5 4450310.7 3091902.4 0 1385789.6 922349.5 1857824.2 2579919.2 3943014 1760616.3 3061860.4 1564792.4 2632576.8 1994079.8 0 975684.9 1911658.9 2118688.8 3255339.8 1807610.9 589516.3 3234162.2 2877151.6 5142615.9 5070244.9 6118670.4 1007437.1 7510593.6 0 0 998356.3 4565303.3 1118019.3 1882541.5 1088857.4 2653214.7 5235461.8 2974958 3681256.1 767697.3 2212044.2 1546023.3 5122052.1 1733074.2 2503984.4 2363497.6 2975771.5 2870757.7 1739319.9 6287404.1 3812119.7 0 1598235.3 2749036 2188151.2 2572857.3 1711392.7 4288335.3 2688922.2 1207299.7 2300305 0 1747888 3203448.1 1602877.7 2435322.5 2166974.4 1815182.1 0 2899011.6 1388889.1 1952088.5 1800678.9 2934371.1 2618361.9 1908513.3 2131722.7 2104835.6 2143380 2737739.1 0 2554353.9 1616197.8 1462488.1 2397143.4 3723330.8 1787935.1 4848492.4 2756819.4 4446686.2 6164878.9 3562003.1 1775880.7 6942989.2 1073032.4 1623242.6 4308838.7 1138655.2 3688934.7 2848967.5 2863465.8 4024245.7 2012456.2 1582685.8 3616979.4 1932154.8 2407922.1 1858656.1 2606787.4 0 1718055.5 0 2966522.8 1031513.2 2535848.7 1422324.4 2785794.4 1562828.9 3149041.2 634550.3 1307178.3 1407183.6 1187935.5 0 373.1797_81.7 C14955;C18930 17beta-(Acetylthio)estra-135(10)-trien-3-ol acetate;Buthiobate M+H;M+H Multiple NA;NA 373.1797 81.7 3;3 373.1965_95.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4282401.1 0 0 0 0 417062.8 0 0 0 4859732.6 0 0 0 276013.6 0 1336048.8 0 0 0 0 0 0 0 0 0 0 572809.2 1840118.5 759299.5 0 0 0 268234.2 0 0 192934.6 1607602 2458186.2 0 0 0 5784255.5 0 0 0 2430338.4 0 3202557.2 0 67467.6 4320351.7 194068.8 0 1366187 1732570.1 0 0 0 100287.3 281341.9 186782.9 3584410.6 0 2718465.2 225516.7 0 181644.3 0 3538323.7 0 3003916.3 0 0 0 26949.9 1332799.6 1557457.4 0 4400050.7 0 0 0 0 0 0 0 0 0 0 2660838.3 428873.3 4928580.9 0 0 0 0 229095.2 0 3380948.8 165934.7 0 0 0 3980058.1 0 0 0 0 0 0 200206.9 0 0 413111.1 195396 0 0 0 0 0 0 0 0 0 0 0 0 0 0 946740.7 694923.1 0 0 0 0 768766.1 0 0 0 0 0 0 0 0 1175059.6 0 1314213.7 0 0 0 0 0 0 0 0 0 0 664666.2 1683605.6 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 5451482.9 0 0 409416 0 0 0 0 0 0 0 0 0 0 1772684.8 0 0 0 0 0 712794.4 0 0 0 0 0 0 0 0 0 0 0 340352.6 0 0 0 0 531195.6 0 0 0 373.1965_95.4 C01965;C10734;C10735;C10896 Trimethoprim;Pteleatine;Ribalinium;Benomyl;Benlate M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple InChIKey=IEDVJHCEMCRBQM-UHFFFAOYSA-N;NA;InChIKey=RUZDYQSFFIVRRP-UHFFFAOYNA-O;InChIKey=RIOXQFHNBCKOKP-UHFFFAOYSA-N 373.1965 95.4 4;4;4;4 373.1981_27.6 0 7339805.4 7399291.8 0 0 0 0 0 0 0 60935302.8 0 0 0 0 0 0 0 17711208.9 0 0 0 0 31177698 0 9452284.9 0 13571004 0 63115613.4 0 0 0 0 0 0 29159446.5 0 0 0 0 0 0 0 0 0 5299160.1 0 0 0 9050533.6 5666784.7 0 1115663.3 0 0 0 0 0 0 0 20405937.3 0 0 0 0 0 0 0 0 22761202.9 0 0 0 0 18541347.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25447150.6 0 0 0 0 0 0 4942670 5877788 4786535.9 1786778.9 1577377.1 0 0 0 0 0 0 0 0 0 0 0 47221077.7 0 35737376.4 29612471.8 0 0 0 36742280.9 0 4048290.8 0 0 0 0 30092516.1 0 0 12356530.4 0 0 0 6646338.7 0 0 0 0 0 0 0 0 0 0 0 14408492.5 7885906 825822.2 0 0 0 19317553.4 0 0 0 0 0 0 0 0 25432662.8 0 49747633.2 0 0 0 26716242.9 0 0 0 0 5124028 0 41724380.4 31893289.4 0 0 0 477345 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3128681.9 0 0 0 0 0 0 0 0 0 0 25743904.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 39256681.9 0 0 0 0 0 0 0 0 0 0 0 41931706.5 0 0 0 0 4330461.9 0 1588118.5 0 373.1981_27.6 C09894;C10879;C10892;C20205 Pyrethrin II;Saucernetin;()-Veraguensin;Tanabalin M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA 373.1981 27.6 3;3;3;3 373.2734_28.3 6786815.9 0 0 0 0 11788934.4 0 31873849.4 4779002.5 0 0 8326857.5 0 0 4438277.6 8062882.9 0 1499452 3754700.3 1457082.4 5557902.2 6362507.7 5448117.5 20372789.7 14220464.7 0 0 2047774.3 6519855.6 0 37487.6 44544107.8 0 6143158.2 0 0 12871196.1 4685526.2 5013582.8 1749150.5 0 8965564.6 526898.1 0 0 11563927.4 9346527 813842.3 0 162961.6 0 0 0 0 2555079.1 0 0 0 0 18326844.1 9339106.9 30181380.2 1609758.8 2570152.7 14823198.4 4148738.1 5441325.3 2800050.1 964582.4 0 47110511.7 1900704.4 3672400.2 0 0 0 3080760.4 3835004.8 2729163.2 3011644.6 0 3201988.2 1845364.2 0 2899530.6 5261170 3325838.7 0 36432675.5 0 13949574.3 0 13623520.9 1844884.2 0 2830927.8 0 0 0 0 0 0 0 12411314.6 0 0 5974445.7 491122.6 2462615.4 3850841 0 0 0 1440461.9 0 0 16182402.1 0 0 20838829.1 10046227.9 0 1593637.2 23409 3517482.6 0 0 2924265.9 0 2982823.2 4695977.8 2845835.8 5805647.4 18606577.5 3699329 0 0 0 27758700.8 2095383.1 0 0 7948254.1 3948512.6 3761681 0 0 0 0 0 4411368.5 0 35245940 4795068.2 0 8010456.6 16031001.6 0 3397506 2111084.9 4927511.4 15487358.6 1522793.5 2904593.8 12582973 3164183.3 0 6855782 3123326.7 10280313 0 0 6253520 532607 0 3212399.7 2521631.4 1400646.8 6318054.9 1526389.1 0 1638765.7 5433253.3 0 0 5609794.1 0 1278069.6 0 9654149.5 7064186.4 3774996.4 40284792.9 4802212.4 0 2039204.9 0 0 0 0 2454522.2 0 0 0 4268912.3 0 13496896.6 10549787.3 5653004.7 2319738.9 6639692 7948510.1 68280310.1 7346421.8 3437395.1 2783967.1 7098862.4 3106288.2 6298731.4 4390231.2 3357274.5 12766973.5 0 2848260 3547414.1 7294388.9 0 2953488.6 0 2789285.2 4014017.9 0 6291075.3 0 0 3010867.2 17636779.6 8535782.5 0 9629476.7 9284507.4 0 4256577.8 2407800.8 0 0 5323674.8 373.2734_28.3 C15057 3-Ethoxyandrosta-35-dien-17beta-ol propanoate M+H Unique NA 373.2734 28.3 2 373.294_26.6 71238158.6 117183401 87427466.4 75102753.1 157920917.7 156576774 119291001.8 148550472.1 161784769.7 176471234.8 110589178.1 152883497.4 152371048.7 148830221.1 143352340.4 171919794.1 136261671.8 172313384.5 163302665.5 184603132.5 205809560.5 180991601.2 130999696.1 137374822.1 186188708.1 82476372.8 77296273.5 171779004.2 179693384.5 108419689.9 194537604 129084157.4 136452429.5 180961017.8 151898777.6 126517873 173731537.4 191417333 147150388.9 156454486 126366373.8 161031539 183592046.9 170258516.6 162880002.6 155542821.7 179488070.6 129075715.2 90226880.9 96112918.5 106000934.9 103638910.8 79202799.7 80973300.8 172174465.1 137752207.2 190916599.4 190038051.7 153337031.8 146550624 143966455.1 179982735.9 138353542.4 165169541.4 138487903.1 202964082.5 125961865.9 152846398.9 159604797.7 185134625 169634806.2 174890232.6 136069631 160515763.5 91127520 89166016.2 122695243.3 147442855.3 164126164.1 198614068.7 166461148.6 133604619 174507587.4 142736614.5 121653380.3 108266322.9 137967820.9 122493745.1 193191187.1 150736702.7 151815589.4 167242939.7 142570516 151810130.3 168159238.9 155529774.9 210904255.2 81466690.4 79224098 88933974 91927646.8 75008042.7 77600252.1 149465441 208574603.4 153610765.1 153198777.7 140208793.3 160804913.2 167383917.2 145306594.1 150606766.7 142391023.9 141513269.5 167088671.2 122887533.7 142320410.1 141689580.6 168424673.6 157648098.2 137051696.4 154602606.4 142909278.5 74711186.3 152945993.5 161964531 125686864.9 156136045.3 175714675.7 147123357.6 126812676.6 144564479.2 137334703 155122378.2 183403177.5 241016398.5 169721182.4 45588547.4 146749847.8 137817875.1 144577724.9 160825499.7 135442981.1 136994031.5 179559673.8 170047785.8 82849992.4 80622130 105991129.5 84304339.8 56794075.5 78092869.5 183853453.5 150693440.3 150097862.5 162364265.2 173352933.9 146132569.1 155469405.1 179224750.4 142299047.7 137129726.1 146230882.8 213662968.1 156215103.1 200602448.8 175603242.1 181421761.5 145600352.2 153617705.5 174963147 140377902.2 136772375.5 80785269.4 97213970.2 139630648.3 189979749.8 149039178.6 196077898.4 155178071.3 145390934.6 142864477.7 149415800.1 182199516 175620486.2 163137854.4 174754181 153349614.9 132370083 164228684 125742852.8 172004720.1 158910552.4 161749971.3 208934653.5 145127476.2 92766653.2 79493823.2 94833007.7 124428254.2 79466843 79693357.1 171426114.4 144075894.2 135435228 170982392.3 148364815.2 156271234 134152147.9 167813103.4 183135533.9 151031383.5 131170635.3 165105486.3 165203059.9 139475158.9 155875176.1 157008791.3 163603252.5 150965577.5 173202290.6 131638117.3 75359405.5 69864137.7 140368647.9 135850187.5 126116043.8 144239982.4 184919581.3 152189551.8 187171691.6 157602939.5 160865774.8 163400554.2 66899270.1 143298069.2 136082483.1 163501497.3 138337752.7 170241654.4 150932346.4 187271072.5 159134634.7 68659529.2 63024854.4 102977216.3 132280891.8 373.294_26.6 - - - - - 373.294 26.6 4 373.3145_25.9 0 0 0 0 0 5864212.6 0 0 0 17483453.6 0 0 0 0 0 0 0 0 13133575.7 7647467 7001288.1 6181910.2 0 0 0 0 0 11969060 0 5286323.2 0 778599.6 0 0 0 10307565.7 0 6632838.4 0 12079116.8 0 0 0 0 15722148.6 0 1456863.6 2089612.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9435160 7565949.7 0 0 0 0 0 0 0 0 0 0 0 0 1745055.2 6090610.8 0 0 0 0 0 4725384 0 0 5809088.2 0 0 0 0 0 0 0 5068227.7 0 0 0 0 0 0 0 0 0 9271721.4 0 9345089.2 7047713 0 0 0 8579291.5 0 0 7558618.9 7505051 0 0 0 0 5224291.2 0 0 4005873.2 24356555.9 0 0 0 5165461.3 0 13543446 0 0 0 0 0 0 0 0 0 7756754.5 4317082.1 2850034.9 0 17029017.6 0 0 0 0 0 0 0 0 0 2061393.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3378145.8 0 0 0 0 0 0 0 0 5487986.8 3635974.4 0 0 0 14500568.5 0 0 0 0 0 0 0 15246847 5092499.6 0 0 0 0 0 0 0 0 0 0 0 1466585 12714702.9 0 0 0 6288928.7 2748135.9 6891627.8 2466971.2 19050197.3 8741461.1 2286606.1 0 0 6363252 0 0 0 0 6094773 0 0 13313031.5 7654569.6 14324839.9 0 0 0 0 4631418.2 0 6360846.6 0 2150624.1 0 0 0 0 0 7306481 373.3145_25.9 - - - - - 373.3145 25.9 4 373.3314_26.2 0 0 0 0 0 3136104 0 0 0 0 0 0 3991154.1 0 0 0 3384480.8 0 0 5323846.7 6133275.5 0 0 0 0 0 0 0 0 0 0 3031682.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4315761.1 2829758 0 0 0 0 0 0 0 0 0 0 0 3195016.7 0 0 0 3787858.1 0 0 0 0 0 0 0 0 0 0 0 0 0 3283702.6 4860253.8 0 0 0 0 0 2888018.5 0 0 0 0 0 0 0 3631169.5 0 0 4275121 0 0 0 0 0 0 0 0 0 0 0 4512871.2 0 0 0 0 0 0 0 2154607.4 0 0 0 0 0 3997510 0 0 4737496.8 0 0 3726149.9 0 3489828.8 0 0 0 0 0 0 0 0 0 0 0 0 1997980.7 2404064.6 0 0 0 0 0 0 0 0 0 0 0 2985168.7 0 0 0 0 0 0 0 6278075.2 0 0 0 0 0 0 0 0 2624707.4 0 0 0 0 0 0 0 0 0 3604502.9 0 0 0 3992210.6 0 0 0 0 0 0 0 4792342.7 0 0 0 0 0 0 0 0 0 0 0 0 3229688.3 0 0 0 0 0 2239864.9 0 3226220.7 4782069.7 0 4519157.2 0 0 0 0 0 0 0 3037976.3 0 0 0 5042408.4 0 0 0 0 0 2449439 0 0 0 3042825.7 0 0 0 0 0 0 373.3314_26.2 C17715 Undecanoic acid;Hendecanoic acid 2M+H Unique InChIKey=ZDPHROOEEOARMN-UHFFFAOYSA-N 373.3314 26.2 4 373.835_52.4 0 0 1052369.5 1496495.6 0 3641864.8 4730980.1 4219420.2 1664437.8 5324605.3 0 1438289.2 1106281 0 4248205.1 538047 853775.3 4216462.3 4497032.1 2302406.8 13353714.4 1233591.6 0 770981.6 5792986.8 1193275.6 1836615 0 5890958.5 0 2851806.4 4038004 981849 697150.5 7553348.4 469332.9 885769.7 4768381.6 2390803.8 0 0 5848530.6 4899139.5 0 2641778.4 1034026.2 2984471.7 1588361.8 1047900 938692.7 0 1170436.5 1711199.3 1210562.3 4630448 6627705.4 2559934.7 6358812.8 0 1228736.5 3166421.9 2444627.2 1039049.6 2595444.3 5924248.9 3862277.2 6874872.6 2032162.3 1100670.2 1739590.3 1844558.5 833145 3950544.7 3531139.4 1825185.9 1509390.4 2633845.1 7088808.6 902087.2 5199730.6 9977503.4 784124.3 819638.3 730233.9 12455843.2 1052215.7 3788798.9 1073316.4 1404923.5 4142247.9 1729157.4 1938244 1466699.8 1950476.5 1975671 912370.8 1610116 1051625.9 1068335.7 0 0 924717.8 1155278.9 2584701.1 982705 2442557.5 1697796.9 2218941.4 7444190.2 3460753.3 2576919.9 0 5196699.8 1614482 652115.7 360067.5 2591957.5 322699.6 4988923.5 5769614.9 2055265.8 6329516.9 1625123.7 765337.1 2390948.3 1546834.7 0 5911208.9 17026.6 1277757.4 6730766.2 1992749.5 5468809.4 2890768.7 3060401.6 13281834.3 3682789.1 0 2630008.4 558994.9 3375755.8 1929815.9 877304.9 3580122.7 713696.2 3763295 1902180.1 2066427.6 0 2795996.6 2430433.6 1161285.7 9202692.1 1880350.5 3617272.5 300185.4 4901258 1483968.1 2286107.5 462166.3 2636580.8 3641915.3 1739388.3 4139148.7 2169052.2 320614.4 668332 860023.4 3137325.2 1479652.1 1439642.6 583968.2 2080334.6 1486617.8 0 10516895.9 5759071 10200945.1 713516.3 6364299.7 3452952.3 2646736.8 7456476.9 1440626.6 1460248.6 5660278.1 3304186.2 2609142.3 0 1906934 1630484 2529997.7 2617238.2 3206655.9 1835272.1 281346.8 2950604.1 1178283.7 1533116.9 1682118.4 1586880.8 1684863.9 3274630.8 1393436.9 5873607 1833580.1 1674032.6 14986273 1413048.9 0 1048560.2 7827811 1943656.9 1714830.4 1905591.2 1887642.2 3880314.9 2713263.2 2098315.2 3184614.6 6823530.4 1698193.6 1981985.2 2491613.9 1904661.4 2707068.2 1065696 1233028.4 785929.5 5342388.1 2958657.1 2268659.6 5305192.9 1018886.4 0 893732.1 2547590.7 3180328.2 0 1352328.3 3737451.6 3067740.9 2380305 1618848.8 1258848.2 0 1412774.6 373.835_52.4 - - - - - 373.835 52.4 4 373.8913_68.1 0 0 0 0 1246560.6 0 876671.6 0 2654710.6 1293608.1 0 389143.6 98574.3 0 2289195 225480.3 146429 1319005.6 0 0 1691075 1643522.6 831691.3 0 743181.3 0 0 0 2485223.6 0 1718009.1 0 1858776.5 1141497.8 0 2505998.8 1405535.9 0 3121609 2488682.2 984996.3 1197185.8 0 0 0 0 0 0 1450040.2 0 0 0 0 0 525790.7 1145454.5 0 0 0 0 0 0 0 0 0 0 0 0 0 2707045.3 0 236795.3 0 0 0 0 1221165.6 0 0 0 2123012.2 0 2420511.7 0 0 0 1455377.9 3136037.4 0 430987.9 0 0 0 0 0 0 0 0 0 0 0 0 0 1432022.3 0 0 0 0 0 0 1811662.4 0 868723.1 0 3507698.4 0 1723581.1 1805778.6 0 0 0 795282.8 1030393.2 0 350412.1 0 2265833.9 0 1554002.7 0 1499476.1 0 0 1737929.3 295649.2 2382788.4 141253.4 0 0 0 340156.6 701546.2 0 0 202039.5 0 0 0 0 0 0 718043 431348.4 2033221.3 0 2829307.7 1389771.4 673161.9 745840.3 383686.5 626604.2 0 1440313.5 419962.6 2391764.9 623910 651084.3 0 2306033.3 0 592858.5 2030333.7 381127.1 0 1935875 376553.7 337033.4 2390489 2590542 0 0 373698.1 0 894278.3 0 2027454.3 553954.2 345194.9 0 623995.9 839985.1 2720572.4 0 0 1866295.4 875972.8 0 0 0 0 0 0 0 0 1538683.7 0 0 0 2986576.3 561864.9 1981905.3 1193210.7 0 0 0 0 0 482935 1097588.7 2936767.6 1647054.1 2743742.4 0 0 0 0 0 0 0 0 0 2253357.3 0 0 0 329161.8 162121.2 1946709.9 1763156.1 1636470.3 0 0 376119.1 0 0 0 191809.2 373.8913_68.1 - - - - - 373.8913 68.1 4 373.8997_36.1 0 0 0 0 0 1814165.9 0 0 510499.5 0 391773.1 703026.1 1476654.4 1875814.1 0 1065001.3 1477887.6 1856371.4 760340.9 479240.8 1837648.4 1018842.8 793254.3 1121595.2 0 0 2864591.6 4229551.1 0 1479090.2 1219434.4 1395608 0 1083410.3 0 0 1107002.5 2173592.9 596296.8 1695933.4 1455176.4 1055463.8 0 1022732.1 1168642.6 145498.2 280827.6 1695356.6 0 0 0 0 0 0 3282214.7 1600016.6 0 193812.5 2380568.5 238530.5 239441.6 1613363.2 750979.8 1930080.7 801648.3 885292.1 635797.2 935892.1 760626.1 1028818.3 0 2225897.1 191965.4 230637.4 0 0 0 201355.5 0 983484.3 523065.4 0 0 0 240542.1 235342.9 207961.8 229718.9 928614.3 814455.1 1046819.7 2472493 211238.2 1737152.2 596809.2 1935571.8 1144834.6 0 0 0 0 0 0 0 1411249.3 611591.7 961044.3 1177277.6 2753202.5 442244.8 141351.1 942780.1 993228.2 1183930.6 458493.2 1326872.6 1726036.4 166272.5 1617115.2 164579.3 660909.7 0 613495.8 3232972.2 0 1704446.8 243374.4 186021.1 180896.3 1047983.6 961378.2 186372.3 164455.1 165934.4 0 170730.6 2988107.2 260075.2 965435.3 1211041.6 1568865.4 530102.6 1151115 741939.9 2506699.5 2427542.7 0 0 0 952142 2120862 0 1154725.7 588404.9 2184402.9 1708027 1202899.7 580359.3 49273.2 1783626.5 1084887.3 2206954 36648.1 4225161.5 1332737.5 2064391.8 1472819.4 2597978.1 1312476.2 37254.3 731427.2 635217.4 2879881.5 1282722 0 1396973.8 949669 1487744.8 962705.7 0 47821.1 2042694.9 808551.2 683329 48170.8 1024716.5 1057731.3 2070015.1 1124314 0 1219414.6 79339.5 331500.6 62595.3 1242961.3 79728.8 0 30279.9 1268894.9 2159601.9 0 0 1484054.4 361238 1696509.5 1294714.5 841169.2 695293.3 275320.7 0 0 0 238737.4 0 244766.3 922520.9 1532501.4 292082.8 953532.2 271331.4 904576.6 267126.7 0 0 0 891262.5 0 286188.7 1424633 1183560.1 271931.6 305405.4 1707677.4 286652.4 309838.6 1371503.3 1898043.8 287909.6 309662.7 292981 3804906.5 0 1528166.6 0 0 3045391.5 2351864.7 373.8997_36.1 - - - - - 373.8997 36.1 4 373.909_56.8 2374096.1 6393912.6 748460 1455765.4 2416103.1 0 0 0 0 0 0 0 0 0 0 0 1267412.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3652977.1 0 2409537.7 0 0 1389766.4 2835232.5 0 1096664.4 6646174.7 6563633 0 828284.9 0 2104119.1 0 0 1646154.2 1951072.3 0 0 0 0 0 0 1898815.4 0 1835391.3 1363837.2 0 0 0 2116156.3 1144731.1 1933361.9 0 0 1364797.9 2031197.7 0 0 1730622.7 0 0 0 0 0 0 0 0 0 0 2780252.2 0 0 0 1418019.6 1422789.3 7596573.1 6303719.7 1295161.9 0 0 0 0 4633795 0 0 0 0 0 0 0 0 0 0 0 0 0 1228856 0 0 0 0 0 4325692.7 0 0 0 0 0 0 0 0 0 0 0 0 2509730.8 0 827641.7 1562372.4 2017816 856767 0 3060468.5 1791978.2 4006183.5 3957930 945814.4 2774784 0 0 1369430.8 0 0 0 0 0 0 0 0 0 0 0 1523370.7 0 0 0 0 0 0 1394217 1623328.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 831652.5 0 6657294.1 5997168.3 1512555.6 1113802.6 0 0 0 0 0 0 0 0 0 1320596.7 0 0 0 0 0 0 0 0 1324260.3 0 1859038.2 1808079.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1070094 3572025.6 6462351.7 0 373.909_56.8 - - - - - 373.909 56.8 4 374.0742_69 4060908.4 8728432.4 321128.5 1895965 1061719.7 137978 509925.7 1639585.8 1398591.8 422803.9 1403447 317182.4 498208.8 1753600.8 3377491.5 366787.2 2025401.7 337757.9 2167661.6 610353.1 3374911 264745.2 294368.6 135058.6 499111.2 1730242.6 3863120.6 1690748.7 4349240.6 306761.3 318058 241958.6 0 410863.8 773532.3 0 1953821.4 424005.5 372809.6 537027.3 804092.5 542533.5 1772068.5 1052485.4 893454 461372.4 1114012.1 1152649 1257925.8 2884492.6 738702.9 7330103.2 3794128.3 4112868.7 416670.8 5107323.6 1093365.3 3507191.3 352686.7 802101.2 1045683.3 2621384.7 384867.7 423571.5 764474.6 5518880.3 528820.3 609141.3 393331.6 510109.2 2119367.2 405065.3 640818.7 371067.9 2465449.8 800426.1 538856.6 269208.3 540082.9 606011.3 515847 410599.3 564016.2 3491588 430827.3 477884.8 493223.4 566822.3 2059740 547405 507063.6 692108.7 374279.2 437650.5 599324.2 508374.6 516013 2925222.4 1517979.8 2997510.4 556010.3 1373661.2 488154.1 4934900.7 845187.5 562968.9 522797 625391.9 707590.8 4190942.6 570243.7 740186 583278.4 1042421.4 1228127.3 633415.1 544780.7 1804047.1 580902.9 526810.3 549721.6 1626042.3 572402.9 1489589.9 635888.8 588016.1 630209.7 520620.3 468903.1 1930258.3 516472.2 3942091.2 1087517 2221427.2 680282 4874022 2018756.7 0 1321179.9 994502 636631.4 605326.2 764967 588250.1 513182 5934988.4 2680472.7 2130965.9 8001171.1 904927.3 1043361.9 2187704.3 1718098.5 510011.4 607194.5 3023999 1118115 820715 1081257.4 1185433.2 831500.8 913657.1 856823.1 806611.9 4190149.7 967307.7 865787.6 483800.7 270936.9 649664 872554.1 693698.4 623297.5 656498.2 863979.1 6034099.6 569268.4 484060.6 578657.9 630546.2 775803.6 701033.4 4312305.4 695854 577468 1420481.2 913418.5 593984.2 5120094.8 914877.3 722315.2 611045 616003.1 739089.9 721717.6 707027.7 1441765 370231.7 6787697.8 234817.8 304226.5 3008143.5 179116.3 4185935.1 409367.5 1995582.4 436391.5 1589658.9 1527646.7 443661.4 583678 389095.7 4958545 2963269.6 1193465 373608 788133.3 460360.6 894554.2 342904.6 348177.5 504085 7361562.2 2318139.9 4600061.1 2237793.8 2446878.3 163689.9 1682164.5 424650.1 375504.4 2934931 452950.7 300925.6 0 427160.9 391344.3 644542.1 276122.3 4308107.3 292243.6 1628491.8 332446.7 102802.1 1683087.1 2847615.8 417084.4 374.0742_69 C07886;C13229;C14838;C17135;C18743;C18857 Brimonidine;Sulpyrine;Dipyrone monohydrate;Dipyrone;Y 23684;2-(4-Chlorophenyl)-56-dihydro-1benzothepino54-cpyridazin-3(2H)-one-7-oxide;Filiforminol;Mefluidide;Fluridone M+2ACN+H;M+Na;M+NH4;M+ACN+Na;M+ACN+Na;M+2Na-H Multiple InChIKey=XYLJNLCSTIOKRM-UHFFFAOYSA-N;NA;NA;NA;NA;NA 374.0742 69 4;4;4;4;4;4 374.1023_82.3 0 3513945.4 6348665.6 3583206.9 2876029.9 745424.6 1334545 950309.6 1907900 1625185.7 267348.5 302409.2 253061.5 1119710.4 1014114.9 1073495.7 752005.7 427610.3 413288.6 413773.3 5492561.7 316377 205851.8 2192046.4 1409421.6 3034065.7 0 2468131.8 564488.9 183211.3 2927062.3 643696.9 0 566101.9 1113265.1 0 315425.5 3069621.9 936959.4 356391.4 317411.9 767101.9 973765.6 1698903.2 2287861.7 1240159.8 417670.2 626953 6122743.1 4943017.8 0 0 0 0 171452.9 105480.5 756130.9 3444286.7 2407573.8 1464022.7 127618.5 113120.7 39183.2 3136113.3 0 5553647.7 0 159605.6 5917465.9 2885355.1 255304.7 1900964.7 2553286.2 996944 0 1276212.6 2402855.9 197282.7 1421157.9 968893.5 1526903.5 0 319263.9 60227.8 1986558.1 0 302146.6 5676272.6 555188.5 1214127.3 2505117 327294.1 353538.7 3490327.5 3083620.9 123902 185585.1 2282578 4217616.1 1922384.5 1488297.7 4095489.5 0 2167113 1360350.6 522598.2 3572139.4 368698.8 3792510.3 6589670.6 83170 2269277.6 1033233.3 1309800.6 204676.9 977335.7 907500.9 1084014.4 2572051.7 808429.9 331181.3 2258616.9 371202.9 2744628.7 2371384.1 367297.6 0 1106141.4 170764.1 2212741.6 330239.1 427301.8 1007839.5 433143.4 565546 476730.6 303913.1 0 235802.8 2769323.3 441739.7 434350.9 437644.3 1393540.7 440566.7 5351881 5010639 5046655.1 3009295.9 1502591.2 1812020 2044811.7 2236673.1 613729.5 472388.5 2141808.5 764230.5 548474.4 587844.8 3684986.3 709139 649066.6 602758.3 958511.7 729232.5 6006753.2 637065.2 739483.4 741474.1 583705.5 648107.1 3919351.6 748817.4 0 2392769.5 1467793 571084.7 5291017.6 695265.4 7753083.2 2513458.9 908033.9 730727.2 2960758.1 3772863.1 744257.4 689025.2 882373.9 460615.8 679951.2 711237.8 696419.9 675863.3 1487766.2 633649 537164.5 466892.3 0 786169.3 76914.1 2711530.3 6177895.7 1075057 388801.1 243293.1 391975.7 1601122.3 274839.4 875750.8 386553.7 2716555.1 3522129.3 304811.1 2453650 1906320.2 3616589.2 318699.3 445424.2 423912.6 491588.3 791066 6008387.5 4167903.8 3704330.6 1291238.3 1977201.6 3665123 493260.2 2450299.8 2697012.1 347620.1 814498.5 478066 363876.1 0 423339.3 3984558.5 2171583.7 431701.3 515249 511790.2 392610.4 361858 0 0 1014855.9 835868.9 374.1023_82.3 C03112 Deacetylcephalosporin C M+H Unique NA 374.1023 82.3 3 374.1366_103.4 3453164.3 0 0 0 1348126.8 105725.6 0 0 0 1693973.7 0 0 0 0 0 0 19726.1 2634503.2 0 0 0 1485639.8 0 0 0 0 0 0 247518.6 0 0 0 0 0 606288.1 0 0 0 0 0 46602.5 0 0 660733.6 0 390077.2 1329324.2 552756.2 0 0 1038498.7 0 0 0 259124.2 383410.5 474126.1 981380.4 759205.2 1205068.8 0 0 1380621.3 472676.9 1116573.9 1736213.4 815066.2 1332020.2 2623231.8 1864436.9 0 474714.1 791323.8 0 0 0 594303 1525616.6 871560.6 1625600.7 0 3087795 3136584.4 1314351.5 466479.1 590729.6 192782 656902.9 156474.2 0 172050 205030.5 482595.9 97018.5 490135.4 478297 1824625.7 0 0 0 0 0 0 0 0 0 407520.6 502777.3 585901.6 652683.3 661602.4 540790.4 0 457761.8 0 448722 0 0 3899537 0 0 0 0 0 0 311472.4 0 0 0 0 0 674226.5 0 0 436062.5 0 0 0 0 735980.1 0 0 1204251.7 0 2610563.1 440029.8 0 0 0 0 0 0 0 0 978049.4 0 0 0 759039.2 0 743653.4 1161584.5 0 0 0 949401.5 5456366.6 816926.8 0 0 0 0 661856.3 0 0 0 0 0 0 1078352 0 653990 0 1018285.5 0 0 718192.8 722099.4 0 0 1735588.9 920209.5 0 0 0 0 0 0 0 0 0 782925.4 0 0 2895683.8 1115359.2 181816.9 55908.2 552923.5 0 588336.1 0 0 1307060.6 1754553 1677949.4 872148 439786.7 624214.7 1204247.4 1041035.4 474793.5 0 0 2393975 1325669.8 0 0 0 1481985.6 193200.4 174337.8 0 0 0 0 0 0 0 1547885 172740.8 0 1034583.9 0 0 0 1554777 374.1366_103.4 C05113;C07573;C08531;C09597;C14745;C15051;C17016;C18972 Porphyrin;Prontosil;Sulfamidochrysoidine;Prontosil rubrum;Lycoricidine;Ochotensine;Zindoxifene;7-Hydroxy-3-(4-methoxyphenyl)-4-propyl-2H-1-benzopyran-2-one;7-Hydroxy-3-(4-methoxyphenyl)-4-propylcoumarin;Nemertelline;Crufomate M+ACN+Na;M+2ACN+H;M+2ACN+H;M+Na;M+Na;M+ACN+Na;M+ACN+Na;M+2ACN+H Multiple NA;NA;NA;NA;NA;NA;NA;NA 374.1366 103.4 4;4;4;4;4;4;4;4 374.1517_83.9 0 0 590619.5 530291.6 1421303 0 1192465 928606.4 1185890.5 0 0 987723 0 0 682342 618157.5 892882.2 0 0 0 0 0 617716.3 305138.6 0 524316.9 572082.6 0 0 0 0 334052.1 0 0 0 0 727258.9 1397965.6 1000612.6 1653832.4 1652361.8 653797.2 1531043.9 0 0 0 3622156.7 0 296844.2 565650.2 593211.5 699851.1 302349.8 520309.5 1926375.6 0 904747.4 291526.4 0 1384677.6 0 0 0 321189.6 0 2096990.6 0 0 0 1594125.6 0 0 0 0 395734.9 760368.8 601314.8 0 0 0 0 0 0 1008321 2681580.5 888520.7 419227.4 0 0 0 0 0 0 0 0 0 0 439187.8 386170.8 865101.1 2100988 852598.6 404243.9 737481.4 0 0 1533605.2 162111.6 871674.6 973720.8 1659236.7 911468.2 1565752 0 0 3440157.2 0 580493.4 772197.8 911568.6 0 1060087.9 1271523.1 465358.8 733832.1 0 21684.3 198051.4 290696.2 200672.6 459748.4 0 1533648.5 0 799828.1 1257737.9 1049177.4 0 1160330.8 751632.7 446419.6 637247.3 263431.6 301306.1 1085782.7 0 1058378.8 1443132.5 1447655.8 1757995.9 1389620.1 86796.6 0 724744.6 1228471.5 1322693.2 933399 392002.6 976957.5 309301.2 271916.9 281107.6 0 1052757.7 0 0 574972.3 571275.4 0 379467.9 0 1075335.3 660918.2 948766 571180.2 1005427.6 2304016.9 0 0 0 347581.2 638229.1 1034739.7 1451977.9 625424.1 517144.3 0 625956.3 0 0 1842575.1 1361332.2 0 2473094 866823.7 1854829 873064.1 1390746 0 996557.2 426229.5 600759.1 1547108.6 0 1217898.2 1755752.3 0 0 586045.9 0 0 0 0 1465273.9 3035162.6 1311711.9 0 570997.9 1064248.6 1791169.8 1529983 1287388.4 315980.1 643110.9 1475347 1259931.9 0 1143190.9 771396.3 1431277.6 495771 0 0 619126.9 0 487089.7 0 0 0 570185.4 0 1451424.6 293972.1 307466.8 961394.9 0 583081.3 374.1517_83.9 C06769;C07675;C11622;C18869 Vibriobactin;Pioglitazone;Tetramethylrosamine;Naptalam;N-1-Naphthylphthalamic acid M+ACN+2H;M+NH4;M+H-H2O;M+2ACN+H Multiple NA;InChIKey=HYAFETHFCAUJAY-UHFFFAOYSA-N;NA;NA 374.1517 83.9 4;4;4;4 374.1936_103.5 3402992.1 0 1194498.9 1137836.6 3575786.6 1459669.1 1227983.2 1343949.8 1401541.8 0 0 1215440.2 1943144.6 1492130 1543919.3 1580206.1 1710253.1 940630.3 887416.6 1566094.4 1424795.6 1357941.3 1494937.9 2631342.3 1163415.5 1197862.7 853533.3 1373041.1 1769548.4 1872506.2 1588060.7 1538010.4 0 1430433 0 1392759.5 0 1076568.1 1265022 1573982.3 2309002.1 1263462.6 1826921.9 3324554.2 2526166.2 2867759.4 3108869 3034364.9 1479247.2 1230281.3 2910680.4 1072658.4 0 0 2067875.9 2173530.9 1584666.7 2073322.1 2579458.9 3144160.6 1897646 1973846.9 2253901.5 2233411.8 2400702.7 1466236.6 2649152.8 2324607.2 2915589 2507265.4 2767565.8 1785428.5 1734883.2 3109067.1 1705935.1 0 1746987 2651490.4 2125324.5 2081384 2443490.3 2764681 2471513.2 1737604.2 1645399.4 2403375.9 1179868.4 1686492.4 1577453.1 0 1580506 564172.7 1148311.5 1566069.2 1785823.1 1365774 1779701 669875.9 665649.2 0 826420.1 267166.9 0 1237858.5 2643439.6 0 2463877.7 2531055.1 2956027.3 2084546.5 1941190.2 2140347.3 2120607 1952184.8 1709792 2708233.3 2341962.4 1523689.7 1642208.2 1102209.9 2504482.1 1266264 1630429.1 1342330.1 1863433.5 2474238.8 1447188.4 1930748.5 1242204.8 2332890.1 1182995.2 2134742.1 1675624.8 0 1514142 534290.2 1092039.8 0 749401.8 2594795.7 1944941.3 429120.7 2647912.8 762344.9 1933056.4 1223737.8 0 0 0 1183064.7 3229493.8 0 0 1056792.8 2449812.6 323088.9 2254649.4 2923534.1 2423783 2523453.7 2182981 1607058.5 2509698.4 1648403.5 709378.4 1618532.2 1330468.8 1772517.3 0 2075223.1 2114715.2 2248399.3 1492239.3 1796041.9 400038.2 1587355.6 3180522.5 1641722.2 1641150.2 2354709.8 2299566.1 1300358.6 1318285.9 1705875.1 1722758 1518783.4 0 2093549.7 3199980 1666292.4 1442262.4 2043989.6 2176294.4 1056678.5 721979.3 1701701.4 646925.8 543226.3 1411849.7 422371.3 518189.6 426912.9 1920004.2 1785371.2 2861363.1 2432926.7 2015566.8 1645857.3 1659111.8 1567238.6 1823105.2 1906871.6 1871500.9 2405988.8 2652753.8 1723224.5 1675560.8 1566155.1 1722357.1 2455279.9 1937524.4 1653018.3 528709.9 891625.5 2711235.2 1674723.8 2683299.5 1923765.5 2471742.3 2235449.5 1258634 1764583.9 2721901.8 2105352.5 1421827.8 2025796 1431255.2 2658088 3487903.8 2293599 1729967.3 865294.7 909537.3 924340 519597.4 1972914 1252699.3 374.1936_103.5 C09459;C16707;C18807 Hasubanonine;(S)-Autumnaline;Autumnaline;Spirotetramat M+H;M+H;M+H Multiple NA;NA;NA 374.1936 103.5 3;3;3 374.2754_26.9 462676.4 0 0 0 0 0 0 3592139.9 0 0 0 0 0 0 0 0 0 0 0 0 0 471390.8 0 0 2868336.1 0 0 0 3263523.1 0 0 4965877.1 0 0 0 0 0 0 0 0 0 0 0 0 0 1960023.4 0 0 0 0 0 0 0 0 0 1461016.8 0 1606739.8 0 4425760.6 1845399.8 5774844.1 0 0 3496912.9 0 0 0 0 0 9048467.1 0 766664.2 2514681.7 0 0 0 0 0 0 0 0 0 0 0 1684321.7 0 0 1000576.8 0 2729010.7 0 2935750.1 3050684.7 0 0 0 0 0 0 0 0 0 0 0 0 1878452.9 0 0 0 0 0 0 0 0 0 0 0 0 2189145 1519431.3 0 0 0 1180047.6 0 0 0 0 0 0 0 1484177.5 0 0 0 0 0 1307170.4 0 0 0 2666730.4 0 0 0 0 0 0 0 0 0 4402730.3 0 0 0 0 0 0 0 0 1892798.5 0 0 0 0 0 0 0 1324542.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3567234.1 0 0 0 0 0 0 0 0 0 0 0 0 0 1635270.6 953883.5 0 0 0 0 7673458.3 0 0 0 0 0 0 0 0 1954700 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2803307.5 0 0 4434530.9 0 0 0 0 0 0 0 374.2754_26.9 C15057 3-Ethoxyandrosta-35-dien-17beta-ol propanoate M_[+2] Unique NA 374.2754 26.9 2 374.2901_19.5 0 0 0 0 141367 0 701434.5 0 758711.2 0 451987.6 858549.1 0 0 574953.2 0 0 0 2125524.8 0 0 4227513.5 103461.6 833073.5 0 0 0 1416316.5 0 916391.9 0 5826291.4 904046.3 0 0 636761 532879.5 0 700555.6 0 0 0 0 0 0 1057531.4 1040792.1 0 0 0 376439.9 0 0 0 460048.8 1083759 326125.2 1052718.9 574928.7 4482697.2 1833962.3 0 526974.1 0 0 402140.4 209550.2 57687.2 54265.5 314014.7 5898409.8 0 0 0 0 83200.3 467211.4 183786.9 0 100850.9 0 0 499939 0 1003115.8 0 664159.4 310988.2 9784208.7 0 0 0 0 0 0 595299.8 18496 0 0 773064.4 254769.6 0 0 704609.4 0 0 685945.9 338511.3 253526.3 838398 1119390.9 1229510.2 519125.8 880083.3 0 882005.2 404238.1 0 183317.6 4216118.1 0 0 853734.8 0 0 1629980.1 0 0 184287.9 590233.6 292655.2 0 1634541.5 0 1054359.7 265236.6 0 1967465.9 0 601861.9 229598.8 983623.1 333016.5 926177.8 0 1321802 0 0 1224156.9 619693.2 0 0 0 0 1449961.7 377846.7 2908081.5 1063046.9 571450.2 1406003.2 1069910.6 3665921.9 0 0 719150.1 3740453.3 0 660130.9 0 647143.2 180423.3 114691.6 1125538.1 0 0 788224.3 0 0 0 376842.5 738140.2 1989949.9 802188.3 422211.9 527561.4 1261277.7 0 0 0 1119129.1 994354.9 251482.3 0 0 306204 822746.3 0 862927.7 479796.6 600122.1 267964.6 253715.1 522595.6 0 661077.5 465126.7 795851.7 1607041.3 367797.7 458175.4 395035 561720.5 14128029.8 511432.3 488893.7 309605.8 640131.6 555512.7 535203.9 610956.2 495941.6 440491.9 256826.8 242514.9 463749.7 649596.8 489069.7 491063.7 265964.8 910873.5 683207.8 640431.5 621588.9 469113.8 251555.9 592877.8 3134070.8 676744 371956.2 338515.7 0 490194.6 642657.1 262810.4 258979.9 272448.2 499486 374.2901_19.5 - - - - - 374.2901 19.5 4 374.2983_26.3 15719074.6 26248578.1 13708960.9 12997015.6 34047758.4 33598709.1 26415938.4 34195204.4 35906423.8 40564472.6 24272453.5 35377536.3 32743296.8 30380452.4 31030785.3 37467667.1 31479093.4 37060760.8 33712706.8 38804973.4 45244387.5 40556138.5 28890132 31911413.5 38728681.1 12726591.6 12933119 38704278.3 38116977.1 27745743 45077216.2 29146712.2 30322187.9 35698393.1 33105373.9 29791580.3 40129961.2 41750381.7 32323035.8 33472933.6 28554204.6 33747614.3 38709546.3 37170538.7 35819806.9 33323575.9 40859243.1 28962377.2 17290821.3 14819086.3 21554260.6 22611248.7 14292390.2 14174180.4 35977401.1 30019811.5 41511199.7 40828093.2 31660520.5 33706726.4 31967690.7 39829816.6 30820762.8 37062767.1 30978065.6 43829475 27817624.6 33400151.4 34642862.3 40623120.5 38994364.4 36734460.3 29163263.2 35850074.1 15288458.5 15910354.9 25800440.4 33622983.4 41130041.3 41193759.8 33817261.7 28118440.1 39838737.3 33908220.4 28618421.1 23510678.1 31255075.5 26485925.1 43643586.7 33099657.9 33823142.7 34589510.5 32111861 32361078.8 35384194.2 35643500.5 43156105.8 13869942.8 12923336.2 17748757.5 14839185.2 13785697.8 11081551.1 31540098.2 42969506.3 34694579.1 33614893.2 31116109.2 34745197.4 37186675.7 31264753.8 32790827.7 30619235.8 29529265.2 37579450.6 27927972.8 30122356.7 28738799.3 35130429.8 33600153.5 31093640.5 33421189.3 31659865.6 12738961.4 33479485.1 33938097 43775942.2 32836242.5 38373053.6 32890375.9 26820038.9 32278649.5 27353317.2 34671219 39113213 53261408.7 37963125.7 0 31544888.7 31428271.3 30532942.4 34394262.1 28403182 29007631.5 38670190.9 35796248.3 12581649.6 12129526.1 21541611.8 15742216.1 9457608.3 12133060.1 40194231.5 32989111.3 33337401.1 37135224.6 39239197.5 31931890.1 33591204.2 40431421 30293398.8 28879198.9 31419809.6 46312025.9 34566640 45826794.3 38699378.1 39586948.2 32987083.8 33877520.8 39148675.6 30413151.6 30076115.2 14591960.4 16040024.9 29656393.4 41776415.1 32901016.4 39335433.8 32744207.4 30358437.4 29401644.8 33895682.4 39416159.7 39250463.8 35309774.5 39027372.1 32520741.2 28345754.9 35817792.1 25661809.5 38236658.7 33100056.3 36584256.9 47167406.4 33330009.8 19283421.8 20496159.8 19977786.4 24287682.2 17318383.9 14642909.7 36498096.2 32105649.5 30062227.8 38415270.3 32244595.3 34209276 28524083.5 36926323.1 38831329.2 32576179.3 28074054.4 37226914.6 38952065.3 29669381.7 32276582.7 33088028.6 37570311.9 33070190.4 38515290.9 29616786.5 14594661.1 10377518.1 30226381.8 28961375.5 28580864.1 31038765.7 41626044.9 32371277.2 43610598.6 33946651.2 33074889.1 34788498.7 0 32080388.1 29252989.5 31864439.9 28480398.8 37290392.3 33505058.2 41067261.4 33764215.8 12227189.5 10885874.7 16805140.1 28585088.9 374.2983_26.3 - - - - - 374.2983 26.3 4 374.3265_25.4 7132897.1 20682260.1 0 0 0 0 0 0 0 0 0 0 3304973.4 5136498.4 0 0 0 5969170 0 6835698.7 0 0 0 0 5038631.1 0 0 0 25419345.6 28889368.4 0 22094661 0 5838735.7 5515740.2 22797180.8 0 0 0 3497442.1 1507233.7 5377848.9 5554501.6 0 0 2893854.7 0 3953389.8 0 0 0 0 0 9627397.4 3036301.7 2068848.8 0 2167068.5 0 0 16008607.1 4325450.1 0 5151865.1 21099451.8 0 0 0 0 2534393.4 21289787.5 2586474 1600299 0 0 0 0 0 0 7889443.7 32259379.2 6148149.2 16605389.7 0 0 2076655.4 0 530755.8 0 16264816.9 15073610.3 0 0 15609863.5 3769762.6 0 30554677.6 13149530.4 12686283.9 0 0 5836262.9 0 13287136.6 20475184.9 16898301.2 0 3753218.5 2294236.1 18004330.5 0 0 0 1435453.7 13050670.8 0 2936616.8 12723423.1 9809700.1 0 0 837301 0 5779136.4 2620019.1 22981375.4 23321057.5 2104865.4 0 2208703.6 12112463.9 0 408832 29259169 15297975.2 32166365.7 22576615.8 0 15312743.6 16022349.8 0 11511397.7 1286899.7 12486830 1096399.9 15025013.4 0 0 0 0 0 7068967.9 5479258.9 0 27249053.7 21082570.5 0 0 0 0 0 0 0 4615302 0 0 3057799.1 0 0 21977575.2 0 0 0 0 0 0 0 0 4678801.5 0 0 2410055.9 0 0 0 0 0 2729960 0 0 0 2646990.6 4978076.1 6116703 0 0 0 0 21562041.2 0 15616733.2 0 0 0 0 0 27691145.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4628980 0 0 0 7155940.7 0 4322395.9 2176632.1 14132086.7 0 11301978.1 0 0 1886576.3 0 0 9261127.8 3262844.1 4436346.5 0 0 0 0 0 0 8539485.2 374.3265_25.4 - - - - - 374.3265 25.4 4 374.7333_56.1 176982684.8 89696560.2 122606528.2 66005143.6 184487486.7 212751846.7 213922929.2 189092255.4 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35014796.9 30505407.3 14823493.5 25684284.2 19089324.6 27186051.9 0 22846205.2 34758168.6 0 21918033.5 82052857.5 108780329.4 45884868.7 21355568.4 0 24291998.5 22304261.9 42336218.3 15683337.9 1255830.1 17036084.3 35899905.7 33368302.1 16303610.3 7655603.7 21410858.7 28891695 27287054 23532871.8 0 24890204.3 26603399 22705658.8 79508586 83277470.7 70760010.7 89275374.3 138162942.3 44307427.9 31530507.6 0 32824809.3 27731893 29298253.8 28717405.7 0 26723434.4 14263636 26465239.1 23342325.3 17629486.3 29910834.5 16678574 25716282.6 27809437.4 24674304.2 34118500.1 30490816.7 26767322.1 138042157.2 46428501.8 19824408.4 31486071.4 30096246.9 27268022 15553624.7 22568306.8 0 22362894.9 24956421.2 0 27078882.1 20132672.6 15657748.4 45285651.2 13336367.5 28045274.5 52972606.6 11241558.3 24163438.1 0 34924028.7 61976934.3 103192063.8 49221651.4 115410815.4 49386986 104448731.5 23362063.8 36115353.6 35642786.6 0 32424509.3 35646884.9 18207707.7 25956212.6 27529630.6 29464308.3 29202293.4 31000722.7 22754297.4 20234643.7 26388630.4 15757883.9 34881352.1 23201340.5 26997345.1 27035257.7 130831311.1 10217169.3 11576135.7 0 26838527.6 30253558.4 18815370.1 28306840.6 28094164.3 18864989.8 24851171.5 28242768.6 20183943.4 22595136.4 0 24153190.3 0 0 16202208.5 25608313.2 22781610.8 18165761 19215200.8 49398920.6 47025543.4 102879471.5 109336759.3 108660398.4 67245002.6 42543726.6 0 12234519.4 26892281.7 20552788.7 25383325.8 24742029.7 22075693 0 0 35532552.3 21863323 0 11657036.5 28613674.7 18433572.2 0 23021283.3 19238950.9 27877414.2 33426022.5 51995328.6 49537746 28167174.8 136554745.3 0 21128804.9 28610158.9 19767838 0 27747793.3 0 23129943.5 26436087 20606679.2 25000918.4 22510206.7 18100892.8 24035501 19988049.1 23900818.1 12396179.4 0 16011650.3 92613291.8 41542340.4 55242473.9 49136088.1 51771285.5 66113566.5 22083723.5 25374278.7 25142088.1 19419342.4 0 0 29190337.6 33177670.1 27900163.5 25115692.6 101149105.5 20621065 15055799.4 22543163.1 20208072.2 18484708.1 30873291.8 28142962.7 22592513.9 24324740.5 52021616.7 124618838.8 0 0 0 20914500.3 0 0 0 111724426.5 0 24209250.3 0 0 25467275.2 16903317.6 20968856.7 15684152.5 0 19894601.5 20665932.8 55949425.9 88067175.1 79455192.7 4163466.7 374.8073_50.7 - - - - - 374.8073 50.7 4 374.9092_59.5 5806178.1 54863364.2 17882223.8 16628100.3 3992607.4 2266739.8 3157613.4 4295222.5 4977721.7 4752670.5 4255513.7 2652073 3284935.8 2933504.3 3311047.2 4025520.1 3901966.1 3943891.6 0 4414149.7 5514602.8 3960243.9 3064659.6 2707485.6 3385042.2 13856525 13685565.4 2472843.4 4296407 3424241.2 5517109.1 4258451.3 7556883.9 2860248.1 6000674 0 3409264.5 3445371.9 4674213.5 6200119.8 4346881.7 2282967.4 3508180.5 4481662.8 4317205.6 7969520.6 6563281.3 2608570.7 14754430.3 16564085.6 72531036 58753332.5 16724386.5 16473663.7 3420390 1413776 2948191.5 2946864.4 1842582 4113332.3 1953784.4 3746906.4 2434779.6 1248496.4 6061745.7 8081616.4 1013484.3 6081595.5 3283304.8 3478136.8 5413813.4 4892901.4 3031167.5 3176834.8 16473413.9 16653525.6 10573328.8 6361458.9 6250833.8 2314173.5 4311123.1 979782.7 4892771.5 4466917.3 1548935.8 5139020 6600851.5 3469077.7 3922574.4 4680149.4 4081131.7 1564434.9 5518230.3 1209094.4 2239599.1 3659292.8 5530252.5 19297020.5 17394649.5 64607351 61713479 16350965.3 14607221.7 2812382.1 4935747.6 7875417.3 6719328 6667338.4 4176568.7 3421365.1 2390507.7 2088759.3 3640146.1 4106613.8 2478226.6 3670082 5628536.4 4735027.8 2480398.6 2972997.8 5156386.7 5832756.1 2624062.6 17657069.4 4393134.3 4816453.1 4249195.6 3206064.9 5114322.2 3889918.3 3631061.3 4071509.3 5261799.6 3145766.7 3963827.7 3968242.8 5193460.4 0 5055248 6267541.5 2357722.5 3741871.1 5808030.4 3225422 5200866.8 2629117.3 17529329.1 16245764.4 65059983.5 52188393.6 16345140.5 26945240.6 3386593.8 1661135.9 6683220.4 2360075.9 1989294.4 2953230.4 3492926.5 2350255.2 1672034.6 2495585.9 5906034.9 3823267.1 1571538.9 3623625.1 1971599.3 4389299 7752409.5 2402090.6 4428502.9 2792025.4 4304303.5 17837758.7 23952920.9 6584560.7 6179614.2 2580727 5702730.3 2026557.2 7816063.5 4317250.1 3269302.5 4766857.1 3654145.8 1517070.9 2095215.4 1977455 9057712.3 2110781.8 3558309.5 2878255.6 3526352.7 1692731.9 3824720.9 4132886.2 21732587 20687984.3 67251253.6 62094854.8 19838094.4 17341184.7 3853458 3044505.8 4154434.3 5276449.4 3061615.1 6276519.7 3502318.9 6229703.1 6852017.8 2459483.9 2736045 4099648.7 5494977.6 2370041.9 5798929 2526092.5 3829742.2 5107370.7 3404721.5 3296504.6 18500682.1 19688696.7 5099965.5 3375925.1 4676147.1 2066572.4 2586911.3 2034986.4 3156206 4477656.6 4402156.9 3003192.7 0 3456953.5 3900167.1 1934835.7 9730605.3 3877925.4 1552398.9 3841974.1 3639632.5 20721157.5 18819780.5 62034934.5 4305149.8 374.9092_59.5 - - - - - 374.9092 59.5 4 375.0279_70.9 1526007.5 0 2952793.5 0 2404458.7 738454.1 391263.9 476687.2 435145.3 538146.4 413091.7 184826.5 391158.5 371153.2 275083.7 260683.4 417025.4 593136.1 410465.6 550150.1 466574.7 378101.4 214027.3 0 717109.7 0 0 387382.4 931632.8 261235.5 596719.7 399108.7 0 228891.8 650123.3 0 330461.5 746431.3 856476.4 309504 255476.5 2232003 687798.6 461719.7 264770.8 693054.4 352245.3 946629 0 0 0 0 4090826.6 0 668061.6 703033.6 1041888 1184672.4 316036.2 307008.5 574727.3 0 377553 460693.4 593819.6 924586.3 667858.3 449401.6 0 481075.5 0 1089003.7 739757.7 522996.3 0 0 0 375488.9 632123 748371.8 287906.4 1030331.2 472801 463406.6 656964.2 717528.1 309111 551349.9 517576.6 0 435728.4 488046.6 1067278.3 334578.8 631229.5 274817.5 212412.6 0 0 0 0 0 0 406442.9 765492.7 1003766.6 385857.4 221602.3 239206.4 1266460.4 493321.7 363089.4 760349.2 248544.2 0 464447.8 17893.8 0 242329.6 308489.5 66720 905484.6 489891.4 0 451464.6 0 1490557.4 1063875.2 0 435903.1 200843.8 0 1603618.2 685153 225328.1 0 1536156.5 0 533811.4 1122140.3 262604.5 527652.1 881534.4 766017.8 549139.3 1048175 0 0 0 0 0 0 717459.8 176949.2 1921386.3 383754.8 149579.5 262374.8 501280 405648.3 886385.8 310374.2 115681.7 407218.2 361785.7 819499.6 346186.7 345378.1 713044.6 266300.5 329244.5 753824.3 260512.3 0 0 663593.8 170573.1 482269 834069.1 1484484.5 398561.6 840704.2 211079.7 1217423.8 364169.5 880650.6 990960.2 658074.6 528720.8 824554.8 307056.6 706714 414745.7 547555.5 648418.2 3476583.9 0 0 0 0 0 0 304918.2 1158465 359370.4 673559.7 363365.7 573525.5 676071.6 0 627320.6 455291.7 847349.4 383260.4 508186.6 3325545.9 480229.9 372112 356016 734213.7 385243.8 737641.2 0 0 1056870.6 1015891.4 340905.8 2086404.2 244638.9 290556.9 539622 1129537.8 368805.3 411742.8 0 343749.2 536547.7 557181.3 2241032.6 499195.2 478301.3 346702.2 302265.2 0 0 0 366331.3 375.0279_70.9 C08727 Petunidin;Petunidin chloride M+Na Unique InChIKey=QULMBDNPZCFSPR-UHFFFAOYSA-N 375.0279 70.9 4 375.0649_76.3 1000590.7 1750911.9 3600404.5 1542388.8 1683851.2 464081 756801.6 319071.3 532883.2 154332.9 582326.6 543758.3 363271.1 841156.6 936548.7 830217.5 628061.4 878362.7 508804.9 306344.3 798512.4 579140 516571.6 0 472802.3 2221369.5 4357731.8 1411149.7 2009507.2 208747 434908.8 285109.3 0 399477.5 939121.7 0 561109.5 425613.4 294350.8 930457.9 446132.5 389843.4 863311.9 938939.2 164139.8 2491624.4 544134.7 627678.1 1365978.3 3160146.8 2867062.5 4314604.9 2003501.5 1665436.3 1011828.4 1125971.3 1052109 150156.5 327417.8 1065553.9 1449887.5 1181690.9 1333802.2 853742.6 538243.8 5096.2 498441.1 434544.7 368145.5 127478.4 1656034 1027271.4 168399.3 495297.6 1190439.4 1701217.4 692030.4 569878.5 212751.6 433169.5 0 1153478.1 813701.7 595902.7 1401216.1 345297 205106.2 80822.8 502081.5 809825.1 773940.2 1156639.7 2343911.8 427360 459112.5 181512.3 921816.2 3575992.2 1795256.2 2365081.8 3483430.3 2546857.9 2465391.1 271918.1 462372.7 624768 518520.7 385850.4 760845.8 480400.3 361358 282672.7 1063878.3 461204.5 307766.2 596500 818270.1 437398.2 589132.9 993870.4 699107.5 550067.6 477686.2 3884191.6 402341.9 513561.4 1592806.1 568168.8 1026657.4 364770 420817.9 1546478.3 604965.9 737267.2 812017.9 501837.7 431885.4 554141.2 583048.3 527281.2 600648.8 321882.1 670370.8 466539 1313483.4 814046.8 2941087.3 1737390.8 4199947.5 4616574 3433769.5 2422947.5 734820 394803.1 534189.7 1253664.8 736405.9 449091.4 935827 175919.7 821785.5 288017.4 1288087.7 669747.3 1157582.3 418653.8 437644.9 919524.6 462826.7 572854.6 13180.1 582977.8 1079443.3 1373606.2 1618789.8 169303.1 744625.9 1199821 231371.4 107475.9 1020236.5 646567.9 933518.1 640920.6 542145.9 756010.1 411656.2 600716 193691 825743.6 1016250.4 655021.4 892619.4 1016522 780956.5 1435854.4 3980352.7 1718076.4 1911924.8 1753271.8 2912166.5 1335036.9 340436.9 858726 788941.9 1477878.2 1142678 184941.7 649147.7 705653.2 337871.2 597045.2 1086344.7 679882.1 330628.3 528724.9 147288.3 1010263.9 1222682.8 653572.8 1920490.8 1043364.7 1634212.4 1843973.5 541459.5 328422.7 168387.8 244111.7 1324095.3 141299.1 798359.7 1825768.6 319613.9 601508.6 870527.2 429340.2 224100.6 706010.4 562314.3 594272.8 935600.8 692412.1 1365240.2 1368830.6 1494672.1 5838346.5 749624 375.0649_76.3 C05071;C20470 Chlorsulfuron;1-O-Vanilloyl-beta-D-glucose M+NH4;M+2Na-H Multiple NA;NA 375.0649 76.3 4;4 375.1375_95 0 660788.2 697609.2 639755.3 1159146.1 566580.4 1756692.6 1152102.8 755854 24580.6 704286.5 700562.4 187225.3 2283214.2 334663.3 0 68685 664984.1 977817.3 238569.1 1129512.5 0 345925.9 681390.1 1014864.8 705384.6 585741 0 242844.6 0 248500.5 342484.6 811546.3 290469.5 146105.9 1601409.5 0 1283120.4 384208.3 1241910.1 290112.8 364637.2 1067063.9 558347.3 527685.8 1279205.3 763203 672406.6 792417.6 721490.7 0 0 0 0 1213270.3 1174482.4 879347.3 366189.8 1871404.4 1962705.7 528933.7 528694.6 736074.6 454922.3 879847.6 533905.4 846679.7 301405.7 1464312.2 700006.2 0 471935.8 380512.2 512189.7 0 0 795063.5 785088.2 1300860.4 1440508.2 684487.8 822468.5 987047.9 697055 1078594.2 234607.3 189682.3 347182.3 317483.9 163256.6 483206.2 1889776.4 504374 176538.6 254676.3 108836.8 275137.4 387323.4 441802.8 390742.2 688690.2 682767.2 707635.1 1091490.4 601629.9 2050579.9 2722888.2 1005384.2 723695.3 507513.3 501237.1 450745 477936.7 449114.4 0 426401.6 0 0 390068.8 406585.7 438042.6 0 1119751.6 614195.5 1627088.8 530845.6 2149260.8 516848.9 0 392227.5 436542.9 618754.7 347196.9 458399.5 475405 0 438420.3 0 425816.4 805594.5 665256.7 992582.7 463382.7 376261.8 514683.2 438060.2 0 666306.8 0 0 528690.2 0 570377.1 0 2202159.8 530408.4 1854388.2 356584.1 133243.6 971188.2 488330.1 1205399.2 0 474466.8 0 551470 377220.9 348628.6 0 295733.6 707211.7 863795 445312.5 0 418155.2 0 612615.4 419992.5 1568602 621676.4 691087.5 613140.3 0 267116.8 242827.7 342979.8 319805.2 427669.7 368757.7 368841.2 82190.1 586563.9 342156.2 1306982.4 1274554.3 526159.1 968243 797209.8 0 1346134.7 571383 793779.1 1077800.3 272555.3 374676.3 0 851098.1 408414.6 0 0 539846.6 581228.2 615193.4 529604.1 441758.5 767457.3 515623.5 183259 302329.2 413986 352795.6 273660.4 0 0 625880.7 985036.9 0 991493.8 1481481.2 514550.4 728963.9 631955 647902.3 2040960.1 0 481423.4 30617.7 738636.8 0 736611 658640.1 379051.3 96032.7 0 564294.6 819281.5 1113469.1 375.1375_95 C11564;C18591 N-(3-Benzooxazol-2-yl-4-hydroxy-phenyl)-2-p-tolyloxyacetamide;Famoxadone M+H;M+H Multiple NA;NA 375.1375 95 3;3 375.2154_27.9 0 21689621 15758969.3 15367098.3 0 0 0 0 0 0 52084979.2 0 0 0 0 0 0 0 15043455.8 0 0 0 0 21074809.4 0 15025638 14983733.2 10635497.8 0 46041084.4 0 0 16969358.4 0 0 15841961.4 19002825.2 0 0 0 0 0 0 0 0 0 0 0 14868296.6 13176020.6 22232517.8 30113319.4 13638596.7 14480276.3 0 0 0 0 0 0 0 18959655.3 0 0 0 0 0 0 0 0 23578165.2 0 0 0 15839708 14653786.7 0 0 0 0 5242533.8 0 0 0 0 0 0 0 0 0 0 12985199.6 0 0 0 0 0 11579016.4 15064809.2 31373786.1 21237638 11134258.7 12362947.1 0 0 0 0 0 0 0 0 0 0 0 33175828.3 0 17542445.8 30220263.3 0 0 0 27882935 0 11982691.2 0 0 0 0 20608025.5 0 0 0 0 0 0 3026416.3 0 0 0 0 0 0 0 0 0 0 10533999.2 12070904.2 34939935.8 36529917.1 20163882 10153545.2 0 12931393.8 0 0 0 0 0 0 0 0 7719312.2 0 32489870.2 0 0 0 13330353.1 0 0 0 0 19594967.8 11488773.6 18145145.7 16078083.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10123210 13021576.7 30080478.3 30803180.7 13356051.1 11653412 0 0 0 0 0 0 0 13545609.3 0 0 0 0 0 0 0 0 0 0 0 0 13192902.8 8824710.6 0 0 32013804 0 0 0 0 0 0 0 0 0 0 0 26294714.7 0 0 0 0 13948638.4 9925250.3 27264287.1 0 375.2154_27.9 C16781 Jasmolin II M+H Unique NA 375.2154 27.9 2 375.2885_27.8 22804667.8 15685821.5 0 5722400.1 11516715.1 23782353.5 15249302.3 31636730.3 23156975.6 4063288.3 0 25926299 9865402.4 5793542.1 19066204.7 20266594 856232 17876611.1 32113654.1 15934702.6 5302794.6 13730997.1 13931210.5 45929461.2 7528998.5 2462312.1 1685386.1 22318683.4 14205703.2 0 0 35092364.7 3070308.5 7700837.6 6975257.1 2452149.3 39548392.3 5803772 15942686.9 16362521.5 14965862.1 27706041.3 20743145.1 12890956.6 2784404.8 24364108.4 19243410.1 7343033.7 0 2697761 12698003.1 10644035.2 4421972.1 0 25656933.3 4537544.5 8242240.3 11328213.9 4201632.1 25837382.4 10683764.5 38021389 4648147.5 27609969.6 14271143.9 23121755.8 22797743.5 18136661.4 5003828.5 0 45419920.2 18373921.5 10110044.6 9974730.6 0 0 26827203.8 11844111.9 19259802.2 16201272.6 0 19227990.9 6078722.1 7629857.6 13582415.5 21062242.8 11311907 7625728.3 54208052.8 7215980.3 26280792.3 0 23843680.1 8475377.3 6758701 16828421.6 6743411.5 0 3959335.4 8863588.2 9470683.6 0 7359303 24538519.4 15008367.9 29213359.5 28473492.7 4917662.7 6846121.9 31303923.4 5653408.6 37834153.6 7448933.2 16455979.5 0 7082150.8 31060222.7 7615151.5 7363514.6 25484226.5 19898954.3 12827388.5 11053618.2 4015046 9743522.8 10203413.4 19628331.9 7986669.5 0 22904265.5 8659206.4 18192965.4 13923518.8 56800961.9 10472037.8 16149488 27172312.1 0 26520585.6 5118194.5 6095558 8375100.9 18768879.1 5488205.5 9539430.4 11157788.3 4029533.4 6395407.6 11996181.2 12044939.4 9865577.5 834010.9 34436526.7 16241392.5 10905476.2 16859213.7 25353414.8 24381212.7 18326088.8 8236145.8 5295177.7 23564501.6 7340552.1 8727901.1 27830209.7 8762776.6 9489782.5 10746435 15912471.7 29524720.8 5449095.9 6758829.5 3751272.3 4095229.8 827637.4 9718633.1 16674955.5 10407143.4 23824616.6 10288565.2 14483884.6 5840686.8 11286583.3 14692606.9 39262369.2 25687536.9 11367778.1 6221047.1 15152265.1 19559050.6 15044428.2 23270712.4 54042730.3 37357210.8 10024114.2 11689603.3 0 0 8072829.7 11155111.5 3934353.7 0 9720180.7 10265873.2 18915288.6 11170593.1 32015411.2 19181162.5 8828620.2 21494016.4 20167392.5 21493731 63646418.3 0 10170788.5 8042288.6 12235304.4 18456175.7 9739662 24758214.3 8581936.7 30113475.3 6169341.5 12822375.6 7337118 44429429.4 6322207.8 9390060.4 11093254.5 14421701.5 20105822 9951841.2 10771220.7 10986348.1 0 7226488.1 16393260.4 35832909 12687203.8 14549927.6 17109833.8 5708296.2 7692353.4 0 0 10348204.9 18966879.6 375.2885_27.8 C04483;C04483;C04483 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 InChIKey=KXGVEGMKQFWNSR-LLQZFEROSA-N;InChIKey=KXGVEGMKQFWNSR-LLQZFEROSA-N;InChIKey=KXGVEGMKQFWNSR-LLQZFEROSA-N 375.2885 27.8 1;1;1 375.3103_26.6 25806389.1 28504643.2 15510166.2 13260302.8 39035620 38189620.6 28564467.6 36089572.2 39376411.4 41234613 22737513.9 38565967.8 35718194.9 37128850.4 35685480.8 40488887.2 34009404.9 42063451 38144912.5 45628180.6 47721267.7 44151684.7 31181063 33473342.2 47672488.3 9692686.3 11442564.5 41242010.2 42190094.2 26589559 48497398.6 31344288.8 32494175.5 41856216.6 36162616.5 33708977 42223380.8 47542693.4 33066432.9 37826443.2 31256776.2 34004265.8 41707811.9 39477058.4 36149894.7 33203463.4 40918730.1 30718226 14985692.8 10620183.8 26523050 25298278.8 15762719.9 15619607.9 39076935.9 33267171.4 46731340.6 45868924.9 39503467.8 38499406.5 35680004.2 41502551.2 33838973.5 39670986.3 34682894.9 46014285.9 29435869 38406703.2 37042566.6 46156843.9 35597003.4 40543571.1 32506654.5 40552725.1 10898704.5 11272255.4 28955841.9 38302075.1 37740508.3 46373039.3 41070915.9 31487239.4 43606431.3 33639366.2 31534236.8 25409589.3 33714631.5 30579582.4 43153566 37183808.4 34978986.6 38416254.2 34522820.4 38761824.9 37347068.1 35855024.2 49300548 11228030.1 11736276.8 20061737.9 16764712.9 9964556.5 12385892.6 41484595.9 49415843.4 39136842.4 35214156.4 33601695.4 40617936.9 39155057.4 37369128.7 34853310.6 32879616.8 34771851.4 40919781.7 29753885 32656021.1 31529831.9 40143382.7 35402302 32427547.4 34734916.8 33255963.9 12518345.1 36594049.9 38854106.5 39557518.6 38130715.1 41218952.5 37566837.5 29954617.6 35391178.3 31790658.6 34756701 45795033.8 56336436.5 39394988 10919469.9 35610235.9 29824070.5 34285417.3 37698732.9 31816783 32306831.3 39853489.4 38988608.8 13926928 13578663 21701102 17460537.8 11907783.5 10679817 42239320.3 35046313.2 33346224.4 40913133.8 42596205.8 35042963.4 37482193 43390980.9 33681346.3 32696385.4 35233563.4 55760299.5 35739877.3 47010061.8 45530402.1 41478730.8 30759425 36976958.4 41501323 33670943 34115615.9 14341873.3 15359364.7 32287513.9 44145932.2 34466877.8 42982356.8 38306111.8 33633967.4 33406524.3 36723499.9 44886742.6 42876446.7 39171499.4 39546475.2 37764865.9 29788802.8 38626460.3 28515769.5 42030722.6 37040025 37162941.4 51597196.6 34991626.4 15734017.5 19784953.2 18326847.5 29654422.7 9533654.4 13252518.8 38415127.2 33276619.1 33781519.5 39312286.2 36907105.8 38806756.7 33235300.2 39102784.6 44870673.6 34244414.2 28645184.9 40818386.7 36366219 33799940.4 36560565.4 35842908.3 39733299.7 35104931.8 39660380.8 29474346.4 11457575 11849570.9 30330216.3 30671404.5 32223123.5 33071484.3 48609271.1 34562645.4 43585738.3 40157389.8 36889706.8 38872726 0 34156668.7 32105432.9 38799324.2 29969486.3 38801181.8 37955303 45193151.3 39718092 13444775.8 8518198.2 21336669.4 35078073.7 375.3103_26.6 C11307 Cetylpyridinium chloride M+NH4 Unique NA 375.3103 26.6 4 375.4523_297.3 0 0 3044967.7 3294906.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5999187.8 7152761.4 0 0 0 0 0 0 0 960891.3 0 0 0 0 0 0 0 0 0 0 0 0 0 3194255.5 3509830.2 2105307.4 2119623.7 14073448.5 14471422.9 1055173.1 692733.3 568189 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9266984.6 10050049.6 1004771.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4589348.2 4594169.5 2025822.3 922565.2 6076065.7 6670015.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4812494.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8133060.6 10188067.9 2180534.9 1331316.3 9186446.6 460988.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11205920.2 1309992.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4821829.5 2723555.7 957976.1 897981.8 6074308.2 6412112.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10252322.9 10649709 78973.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1886023.4 1962041.4 173382.4 0 375.4523_297.3 - - - - - 375.4523 297.3 4 375.8115_51.5 0 5661192.6 7238880.6 4494746.9 0 1845415.7 2214753.6 0 2041859 0 1751876.7 2325515.2 2281541.4 2288899 0 1896341.4 1851372.6 0 0 1318010.2 2745013.1 1141661.1 1728184.4 2246882.4 1700626.2 6163377.8 5045501.2 3465556.3 0 1604909.7 0 755538.8 1796733.1 2158482.4 0 1954164 1862710.6 2340782.7 1345968.5 1193285.6 0 1705570.4 1117018.3 1059165.1 2013739.3 2449904.4 0 0 4448251.8 4354719.3 3205966 3509045.2 6688370.4 4632216.3 1755453.3 1512875.9 1811932.2 1991149.1 2466399.2 0 0 0 1484348.3 0 0 0 1335645.3 1325806.4 1527609 0 1261705 2410227.1 0 1535151.6 7453817.7 4008122.6 0 0 0 2258538.1 0 0 0 2100400 0 0 0 0 0 2158394 0 1703600.9 4331401.6 2204098 0 0 1420526.1 2916378.7 0 3258070.3 3612361.2 2835945.3 2885183.2 0 1859075.8 1725853.6 0 2969519.8 1738721.3 0 0 0 0 0 901900.5 0 2714893.7 0 2223108.9 0 0 0 0 2787398.6 0 0 0 0 0 0 0 1093474 0 0 1434977.5 0 0 0 1261826.8 0 0 0 0 0 0 0 0 7331247.1 0 2629814.6 0 3609120.3 2744659.8 0 0 0 642618.2 0 2707272.1 0 0 0 1443257.2 0 0 0 1296769.4 0 0 0 0 0 0 2836050.6 4332175.6 0 0 820678.4 0 3489441.5 2525060.4 0 0 2176759 0 0 0 1874030 0 809841.9 0 0 0 0 0 0 0 0 4792507.4 0 4145830.2 3197950.1 0 1406624.1 0 0 0 0 0 1282436.9 1603334.9 0 1390712.6 0 0 599332.6 0 0 0 1726584.4 0 0 4064478 2786143 0 0 1552852.2 0 2418401.4 0 0 7406243.5 0 2078404.3 0 0 2645297.2 0 0 0 0 0 1322236.4 3006168.3 2990897.4 2903131.9 0 375.8115_51.5 - - - - - 375.8115 51.5 4 375.8325_52.3 0 0 0 0 0 0 0 2783102.5 0 0 0 0 0 0 0 0 1563426.4 0 2361475.6 2815282.6 0 6664728.2 964297.3 0 4971390.7 0 0 0 0 0 0 7446205.6 0 0 0 0 1426420.3 0 2509702.9 0 0 0 2405841 0 0 0 0 0 0 0 0 0 8256152.2 0 0 3631602.2 0 0 0 0 3385955.1 4495433.2 2801226 0 3646275.9 0 980768.5 1642120.3 0 0 1514577.9 0 0 0 0 0 0 0 0 0 0 0 0 0 1226508.7 3877456.3 0 0 3266679 2435705.2 0 0 665417.7 3281106.8 0 0 2470183.5 0 0 0 0 4497564 1179909.9 0 4525965.2 0 2997436.9 0 0 0 2432225.7 0 0 0 0 0 0 0 0 0 0 2740659.4 0 3067490.3 0 0 0 0 0 0 2024225.9 5232682.3 0 3576294.8 0 0 0 0 9619239.5 0 0 0 0 0 0 0 0 0 0 1006757.6 0 0 2346813 0 0 0 724727.1 0 0 1442430.8 0 0 2133675.5 2204353.5 2312907.3 0 969908.9 0 0 0 0 0 3675406.8 4266571.4 0 6244761.4 3141034.7 3109023.2 0 0 3146971.4 0 3316091.1 0 0 2530133.8 1558372.6 9028636.4 0 1791576.4 4837964.2 4207501.7 3060904 0 0 0 0 0 0 0 0 0 3256977.4 0 0 3073100.9 0 0 2196386.3 0 5091406.8 0 1387693.9 0 2406034.1 2115239.1 4114613.3 0 0 0 0 0 0 0 0 0 0 0 0 1776106.6 0 0 4971522.3 0 0 0 4494742.5 0 0 3573279.5 0 1967809 0 0 0 0 0 375.8325_52.3 - - - - - 375.8325 52.3 4 375.8732_118.6 3567986.8 6356653.4 5063523.1 5544624.9 3466576.6 0 0 3924834.8 0 2342639.9 0 3463005.2 3413145 0 3647144.3 0 3564280 3353996.4 3443504.4 3170819.1 3333828.6 2479609.5 1645084.1 3216317.1 0 5684053.1 5019633.1 0 3186105.1 0 3053576.6 0 0 2756437.6 3173148.2 3741210.8 3210674.9 3390394.5 3701013.8 2907556 3231813.7 0 3227977 2924281.1 3148675.6 3035553.7 3685793.6 2469053.8 5118928.8 5024329.6 0 0 0 0 3221487.6 2863471.9 4570844.9 4023343.5 0 2934296.6 3874746.9 0 0 4078550.2 2413263.5 2907059.2 1375152.5 2752417.1 2812855.5 3528864.9 0 3552939.1 4135695 3545337.4 0 0 0 2945660.8 3424182.4 3456507.2 3365658.3 2652340.3 3067048.2 3390988.1 3898678.2 4009219.5 4198506.1 3768517.8 2991812.6 0 2801516.2 2924652 4589042.8 2940104.7 0 3670194.5 3466045.9 7289848 0 0 4309487.6 3608450.1 5396026.9 2679687.1 2962267.4 3494212.5 3476638.3 0 0 3162862.7 3139819.7 3196389.6 2998750 0 3046224.7 3551412.9 2767021.1 3504208 3706173.4 0 4153210 3247173.2 2986049.1 0 0 3428809.8 1264907.7 4349500.1 0 3935660 3769151 4320940.8 0 4276371.1 3711243.1 0 0 48815 2334756.9 3608613.1 3526127.5 3934485.8 3562177.9 3516561 4099794.1 0 0 0 0 0 2165237.9 5332127.7 0 4562984.9 0 3848240 0 0 3604120.7 0 0 0 2910030.8 2372836.8 3350350.4 2275631 0 4074288.8 2432199.3 2250423.1 0 3199891.2 4434930.2 5259516 5451426 3571488.5 3727148.1 3220057.1 3310343.9 3437867.2 2895792.2 4595578.7 4084510.8 3469437.8 0 4386542.9 2911889 4209560.9 3196351.9 2697954.4 3345798 3538470.7 4356925.4 0 0 0 0 1081461.5 0 0 5035844.3 3057117.5 3027859.1 0 3775587.3 3725061 0 0 1732609.3 3732178 2579057.6 3754493.9 0 2090206.8 3157751.3 2717580.6 3593308.9 3462554.8 3415455.2 3250931.1 3570730.8 0 5350039.7 3968816.4 0 3236505.9 0 0 4211504.3 2879229.2 3371088.1 2986354.5 4101037 3598387 205671.5 3629028.7 4062119.3 0 4182162.9 3229610 3680671.8 0 3964997.7 5540131.5 4944110 3746199 0 375.8732_118.6 - - - - - 375.8732 118.6 4 375.9088_54.1 2238457.1 0 0 0 3177183.3 0 0 0 0 1809283.2 0 0 3437023.1 0 0 0 0 0 0 0 0 798357.8 1361980.6 1653322.6 0 0 0 0 0 0 0 0 0 1303180.4 2081039.2 0 1597828.4 0 834680.5 2847589.8 745626 0 0 3172976.5 3822702 0 3452304.4 1861192.9 0 0 0 0 0 0 1608021.1 1580145 1775995 1861962.7 0 0 0 0 0 0 0 2414159.9 2117825.7 3393571.1 0 0 0 0 0 1531236.7 4780944 0 0 0 2944800.5 2150450 0 0 0 0 2021178.5 0 2220250.4 0 0 0 2099302.5 1630413.4 6788485.3 1542827.8 2112696.3 0 0 0 0 0 0 0 1323948.7 0 0 1403658.7 2358836 0 963256.7 2460937.7 0 2466640.1 2021576.8 2661991.1 0 2107265.4 2394251.5 1397585.7 1160240.3 0 2764954.8 0 0 0 0 2319983.2 0 2785664.2 0 3082784.9 3024490.2 1017422.8 0 0 1321007.8 0 0 0 0 3392861 2282144.1 567069.1 2792581.8 2200284.2 2209907.5 0 0 0 6545134.4 0 0 0 0 0 0 0 0 0 1114448.1 1171823 0 0 0 0 0 0 0 0 0 2772065.2 3409809.5 0 0 776594.7 0 1909321.6 0 1177246.1 0 0 0 0 0 2675428.6 0 0 0 0 2663707.2 1840285.3 0 3335682 0 0 2057914 0 0 0 0 0 0 6050667.7 2515080.4 0 0 0 0 0 0 1566042.4 1514055.5 0 0 2344316.7 0 1695397.6 0 0 0 1213946.4 2451689.9 0 0 0 0 3702667.9 0 0 1910025.3 1578383.4 1373250.5 1753203.4 1655410.2 1765926 0 0 0 0 0 1572293.2 1676108.1 1032821.6 2151172.2 1306548 0 0 0 375.9088_54.1 - - - - - 375.9088 54.1 4 375.9354_50.3 14396311 32255955.3 26070724.2 26811907.3 17677483.3 20862401.5 18899519.3 19210977.2 18601840 24716811.9 21487382.8 19967752.1 16885518.4 18297887.4 18805394.5 16583676.1 16708164.8 19724202.8 19100087.1 17479818.3 20737965.1 18444456.9 17477154.9 17297131.2 18928384.6 25089539.7 24276579.6 26074168.9 20476754 20099415.3 19728424.3 22144307.1 18035929.4 17763467.1 12639135.5 13060964.6 17955395.6 14133100.5 19924550.1 18537944.4 9533418.2 23507123.6 20272043.7 15022271.4 17451517.5 17441195.4 15250269 14564436.5 23011305.9 23136776.2 29361146.3 29498881.4 20686883.6 18209832.7 20308428.2 18191944.4 19848165.7 20074452.4 17504005.6 24848134 25660505.2 30099381 20594209.9 17377436.3 21947733.7 19482583.8 18133689 20691754.7 19232667 18853888.6 27829810.5 17942915.6 21398538.4 14967553.9 21916063.5 18660617.8 12716290.1 21955218.6 17989017.8 18206257.7 14948443.3 14876893.3 14847734.8 13462484.9 17871880.4 17160602.2 20090824.1 15036733.5 21381521.4 20966599.5 15033414.3 13919014.4 20666038.3 12875092.7 20501635.9 16388713.5 19185801.4 23866531.2 25201915.6 29516428.5 30356024.9 23965642.4 24798616.2 15185252.8 20917926.2 16712597.4 17351531 21694164.7 17924672.7 21955165.1 18742236.1 20272326.4 18413508.9 18511422 21372726.4 15440754.6 14056311.3 18585365.9 17471906.2 15514217.6 16284867.2 20188056.1 19228535.6 25863792.1 20238818.2 17383680.9 9925782.8 18458338.9 16465789.2 18467490 16638879.8 21181995.2 17008526.9 19503181.3 16248765.5 13420982.3 15035259.5 0 15876975.1 13089410.4 19462333.7 18056896.3 16300871.4 14678513.5 15171198.9 19218190.7 26259503.1 27041478.7 30782824.9 31539840.8 18375862.2 16751623 24682362.3 20090679.8 19093607.8 18078760 17780652.3 18332916 25163322 15678665.2 21242964.7 22547268.9 17557275.7 18399802 13794606.3 19314131.5 16358777.8 14513022.9 22826314.7 12808367.7 13582707.4 17947215.7 22768085.6 24870484.8 24504255.6 11991487.4 17890122 15032419.4 22169680.3 20272216.1 22699457.4 18018204.4 13335659.2 15174815.9 19418296.8 19650373 16189732 19557894.1 21224372.4 19094065 20339023.4 17515891.5 15854219.6 23002257.6 19971359.4 17314953.6 17136102.3 25789571.5 29758424.5 28817177.4 26377994 25075104.8 17075265.3 19918218.1 19784712 16207256.5 20887285.6 18283250.7 18372100.7 18360788.8 16137641.7 16977793.3 25979391.7 16452349.2 21404851 17158179.1 17316586.7 16753715.8 20473451.5 21896937.9 16639565.8 22686913.5 24882221.2 23975976.5 16782403.5 22351630.4 19599019.3 17891050.7 12925635.5 17481359.2 17736427.1 25488804.6 12731536.9 13958004.9 0 14701838.1 13334842.4 15969773.1 17452678.6 19679541.3 18289559.7 17516876 12044771.4 24415290.7 23379431.5 28772941.3 13232109.3 375.9354_50.3 C18908 Chloraniformethan M+ACN+H Unique NA 375.9354 50.3 4 376.1424_106.8 18478227.8 5196735 6764194.2 7311025 16073074.3 8069039 7973951.2 6545368.6 7069046.1 7601971.9 7874756.4 7507365.6 10628370.2 7848406.9 7623272.4 7272139 8115445.1 7771726.3 6089362.8 8365621.8 7973999.7 7926911.8 8630215.9 8629519 8961919.2 4922835.6 5496133.9 9046039.8 10944536 9459142.3 8238002.7 9606154.1 6568226.1 7448768.1 8865632.7 7166519.6 7325290.8 8511459.8 6419876.4 8392628.5 11755007.9 6742646.7 8187304.2 15550300.7 14410505.2 15476607.9 17665895.7 15908775 5454594.2 4438974.6 12670783.6 4643019.2 2495204.5 3428438.8 9922683.2 11149894.1 9236980.3 9794147.3 13964181.4 11972968.4 11415325.2 12268850.1 14300876.6 10534429.5 11503200.8 13285559.8 10236283 11765576.2 15625120.3 13708101.8 9010353.7 9339946.2 10243013 11928943.2 5325446.9 3894610.5 10912263.1 13759202.8 11002965.9 12178381.1 11292594.7 15640583 17394306.8 9277886.3 10004317.3 8464288.9 7989846.3 9750674.8 9473642.8 7893693.3 8760488.1 7939300.4 7102431 8745732.9 9221188.4 8788707.3 9001011.6 4488390.8 4156111.8 4102054.7 4672361 5758115.8 5446954.5 7214809.2 12135248.7 10170160.4 11820170.6 10367033.9 11202628.8 12256539.2 12232088.3 11546119.2 10703385.1 10688119.6 11079434.7 9295641.6 8153003.9 7588415.5 7771553.9 7901663.5 7720439.8 8164378.1 7548798 6074468.5 8709810 8766087.3 15241969.7 8791711.1 7202049.5 8462683.3 8118372.1 7520033 9542775.4 8094481.1 9122446.1 5581191.1 5920716.1 26077707 6178518.1 11803551.8 8135074.2 6159567.4 8453576.6 7377831.4 8331582.5 10135558.1 6238709.3 6610857 4184023.3 6773771.7 3716661.1 1167193.6 6082067 6027004.8 14695975.7 2736540 9069464.4 8713178 10294219.1 13737396 10012233.9 11494640.4 10386843.8 9247767.4 7355593.8 12991837.7 10818715.2 9967180.4 4691972.9 10904413.3 10523367.7 9688094.4 9424949 6437338.4 1761812.8 10773842.3 12821954.7 10062091.2 8196643.5 13954132.6 11885361.2 9591476.2 6700269.3 10800056.7 9157480.3 9297583.6 10292448.9 8966016.1 13902972.5 11194820.7 8708638.9 10943077.8 11101904.6 7182956.8 6315967.8 7836117 8245893.1 6665054.8 2688429.8 4330990.2 4458282.6 3978778.9 10838817.8 9681884.6 11493625.5 10600355.7 12260211.7 11928540.6 11382057.6 14396460.9 12363442.4 11990091.8 11493879.2 12927021 11710160.8 12847055.3 11437368.9 10622961.9 10752086.9 9582657.6 11438730.4 10486527.2 5494850.2 4305034.8 14727603.1 10162343.8 10057961.7 11059199.9 9797500.7 10872047.6 8996122.3 7927129.6 7078616.7 8599711.9 0 8032260.3 6468521.5 7892904 7993000.2 8486413.7 7462950.9 5260275.2 6837077.9 2455846.1 2478679 3397458.8 7560856.7 376.1424_106.8 C07503 Tiagabine M+H Unique InChIKey=PBJUNZJWGZTSKL-MRXNPFEDSA-N 376.1424 106.8 2 376.2482_20.2 0 0 1126323.9 134371.1 23468.1 0 0 0 0 0 22305049.5 0 0 0 0 0 0 0 5737289.2 0 0 0 0 19063759.4 0 0 32356 2396397.9 0 29262722.7 0 0 19182512.5 483074.8 0 13297667.4 16001239.1 0 0 0 0 0 0 0 0 0 0 0 786381.6 616815.3 2659333.7 7464838.1 0 0 0 0 0 0 0 0 0 10140583 0 0 0 0 0 0 0 0 14047174.5 0 0 0 0 0 0 0 0 0 2256511.2 0 0 0 0 0 0 0 0 0 0 5819074.5 0 0 0 0 0 0 1866838.6 5936341.8 3861875.6 313906.3 150688.3 697610.6 98384.1 0 0 0 0 0 26646.8 0 0 0 29339202.2 0 12916473 18110166.6 0 0 0 19559252.1 0 0 937768.2 0 0 0 17113878.8 0 0 2082051.5 0 0 0 2228336.4 0 0 0 0 0 0 0 0 0 0 0 0 3368870.7 3865723.9 1539563.1 653376.5 788958.3 13191030.7 1147784.5 0 0 0 0 0 0 0 15214701.5 0 32067147.5 0 1042504.7 0 16842946.2 1560005.3 0 0 0 678410 665844.9 24087050.1 21382800.6 741614.3 0 0 1929738.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 542307.6 1139554.4 0 9475759.9 2094395.7 2248550.6 2391133.3 2896618.9 2210808.1 0 2101150.3 0 2105457.2 16087699.5 0 0 0 0 0 0 0 0 0 0 2540234.6 0 4872754.1 3879175.9 2676003.5 2983481.3 38845159.5 3067423.7 0 0 0 0 0 0 1738672.5 0 2451614.3 0 23234502.4 3068403.5 0 0 0 2812461.6 2174195.3 4751360.1 1854535.3 376.2482_20.2 C08689 Icaceine M+H Unique NA 376.2482 20.2 3 376.2596_26.2 60801445.8 91582340.8 146290476.2 118849364.9 104888680 154298290.2 165550397.3 171232197.7 90226785.7 133681897.4 180053488 175138922.8 126725059.1 154119860.5 130028959.4 155623626.7 194943534.3 166213850.2 157710109.8 188010582.5 173918427.1 126066807 154728544.7 123703863.7 187256496.2 72686967.2 65245083.7 136806219 177958509.1 119037222.3 153664662.7 262772179.2 227558425.1 550614071.8 163906092 316091019.9 571611353.6 208587960 96897070.5 179325686 128370988.2 145547086.9 132342437.3 217994270.3 216641496.3 186004591.6 240505390.8 136178294.8 93072729.8 85395926.4 424119779 137104628.5 34341661 26419225 106569883.9 111759522.6 554567877.7 110902616.3 154077086 193205350.6 164807485.1 332269546.9 133369181.2 162626844.8 206295863.1 167521776.3 122027705.4 162768229.1 193057734.3 187063988 120133987.2 114330552.2 143398627.2 210440565.4 71564887.3 63178460.4 138581976.3 116890806.3 432529834.5 133569476.6 102868387.1 134402224 175679604.3 188329246.6 191604426.8 147401439.9 204340518.9 174736835.6 247281222.6 155670919.9 213199026.2 143165365.9 221772804.3 205368744.6 191650925.6 293873290.4 385424271.9 92314920.1 85877664.9 122779718.1 153186751.3 98995706.8 100978045.6 130705381.9 140604712.5 126406335.2 263025652.7 149977401.9 193735367 545384256.3 210989761.2 152668769.1 168775892.2 221355250.2 472171653.3 202350022.8 188747282.3 209067333.9 150102306.6 174168533.2 220797276.3 458793320.9 178163288.9 141540046.9 158801231.7 485099194.6 202276474.8 165697529.9 126612106.6 137792377.5 191423773.7 174010291.4 165330710.8 125067626.1 123768367.3 115046321.5 105497664 81910068 124834238.9 111714415.6 174156122.2 144226593.6 156051373.4 224969835.5 161307945.3 260242540.4 47999317.1 48373749.6 111544388.5 85057563 74830267.5 93361791.8 121962824.8 117028223 160316095.5 149366301.5 238015665 185616403.6 118695491.1 301709223.9 120531062.7 125239715.4 245686424.3 135299109.1 170730567.1 253019638.3 231729328 146651892.6 116768054.4 150396907.5 191501851.4 270448408.7 116562393.4 57900855.8 70642623.3 131427771.4 194415500.1 71181844.4 234853615.4 187685387.4 204565680.5 602488025.2 271053745.3 149938815.3 230485621.4 137738113.7 160796961.7 168352251.7 114498655.9 190276236.2 110028261.2 123902873.7 185973186.6 118993678.5 149146902.5 138357291.9 85523959.8 102974984.3 539319476.4 166694612 122373044.5 118371339 168944249.5 170472032.3 112245856.3 140535295.7 165630644.4 151085231.1 197558478.5 125375375 140826225.7 130951655.5 182513028.4 236302953.4 112300457.3 451790856.4 143189167.2 115909059.8 170411003.2 151962047.6 132678800.3 167727646.1 71891992.1 69768587.3 169950630.7 484916008.5 416249311.5 162800425.6 114820555.3 121753369.3 119445761.9 150283396.2 117424859.9 264612815.1 144943307.7 143140795.6 113755888.7 215711357.9 130562782.5 129636510.7 192377847 150722747.5 199767513 93923546.8 89594715.9 526371612 433714451.4 376.2596_26.2 - - - - - 376.2596 26.2 4 376.2927_27.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1175565 5725583 0 0 0 0 0 0 0 3847185.3 0 0 0 0 6965815.6 0 2150767.5 0 5568604.8 2836732.6 0 0 0 0 0 2880273.8 0 0 0 0 0 0 4828283.4 0 0 0 0 0 1551244.6 5505426 0 0 1859313.8 0 0 0 0 0 10555097.5 2674460.4 1159753.3 1820093.5 0 0 5793617.9 0 0 0 0 3455458.6 0 0 0 0 0 969388.4 9438800.2 0 4081884.6 0 3986682.7 0 0 3230061.2 0 0 0 0 0 0 0 0 0 4405094.2 5395135.8 0 0 0 0 5198950.7 0 0 0 0 2647979.6 0 0 0 0 0 0 0 0 0 2771552.2 0 0 0 0 3185130.3 0 10288958.9 291255.5 0 4532911.1 0 5220358.6 0 0 0 2380072.2 0 0 0 0 0 0 2958770.4 0 0 7896554.6 0 1430719.2 1734059.8 0 4097671.8 2788138 0 0 4383786.5 0 0 4553067 0 6358447.8 0 3485567.6 5084844.7 930473.6 4575202.2 0 0 0 0 0 1178280.2 1722252.2 0 0 0 0 2529718.8 5909057.9 0 0 0 2840996.4 0 1241803.4 2293578.7 12136461.2 7544195.9 2326681.4 0 0 0 0 0 0 0 0 0 0 0 6469016.2 3824368.4 0 0 0 4366806.5 11203612.6 0 0 0 0 2707326.4 0 4316196 0 0 0 0 0 9180749.6 0 1461419.5 0 2125203.7 3366125.4 0 1905467.2 0 0 1714129.1 0 0 0 0 2121560.8 0 0 0 0 0 0 376.2927_27.9 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_[+2];M_[+2];M_[+2] Multiple NA;NA;NA 376.2927 27.9 2;2;2 376.3118_26.7 0 0 0 0 9239188.5 9585262.5 6696937.5 8635766.5 7520542.1 5876552.9 3378662.5 10543075.4 10026589.6 7261642.2 8735441.3 8681055.7 6906734.9 8331321.4 6546988.9 8071616.3 7870671.2 10652436.3 7135862.7 7265098.2 8996022.9 0 0 8884701.2 8754081.6 5028711.2 12133793.4 5555988.8 3687456.3 6242583.9 5161889.6 5732186.2 8398779.3 7623591 7587777.2 8765622.6 6264119 7832962.4 9209760.8 10399102.8 7617534.7 5026380.2 8809885.5 6622286.3 0 0 3453963.4 6162604.2 0 0 8109871.9 7650301.3 10609692.6 9447947.8 7755699.2 6488896.8 8770364.5 8708062.8 8234507.2 8960404.6 5835420.2 8548821.5 4291425.5 7716590.5 7956179.1 8103939.1 6606494.7 13002585.4 6894696.1 12414714.5 0 0 7131881.5 10455590 6597773.3 9797460 4681572.2 8963119.3 8413434.2 6957234.3 6424962.1 2620522.4 6658370.2 6631519.4 7943206 5776231.9 7508650.5 9487152.1 7016003.2 6428115 5986911.7 5306775.2 7306612.8 0 0 4368489.7 0 0 0 9398421.6 8239263.3 6202852.2 8152729.7 5226122.4 7485545.4 6681921.5 10366084.3 6204836.7 5765702.7 8423021 5860918.6 5805247.1 6053033.8 0 8986450.7 8280603 6096076.4 0 6976519.8 0 7973077.3 6619115 8424166.3 8074522.3 7419346.2 8142282.8 6043650.9 5372842.7 3729668.8 6842449.1 10730916.6 14887294.8 8977168.2 0 5392799.3 5415730.8 6076045.7 7992296.2 8212694.1 7640608.1 6323036.8 7178826.4 10366855.8 9712082.4 0 2013973.7 0 0 10119188.5 7516224.8 8096807.4 10174378.1 9114042.1 5817361.7 10536334.8 9106611.4 8316114.1 7344009 5952620.5 11439137.5 10321046 9913649.5 7762474.1 9287691.1 5727137.1 10082022.5 12209339.5 7749674.3 6751181.3 0 0 6679440.6 9384821.7 8903924.6 10557306.4 6801115.7 5883245.4 7512103.1 7417807.4 7312248.7 6489049.3 9240749.6 6982037.2 9402519.9 5035033 6184693.1 6148119.3 10340152.3 5647368.5 7094232.1 9606137.8 7996802.1 0 0 0 5928941.1 0 0 7225129.8 4056676.4 3030650.8 8297258.6 6012811.7 10469761.3 6705768.7 5858940.4 13321216.1 6170357.1 8524048.8 6111288.1 9461960.3 4587126 7842618.1 5805132.3 9202790.3 5851961.5 7963100.5 4854368.9 0 0 7831698 7243741.6 5682893.3 9871367.2 10287672.5 10585636.9 7569399.6 7081227.4 6697668.3 8253216.1 0 6509386.1 5811883.7 8066675.1 6790484.6 9735979.3 8498813.8 7367212 6088176.7 0 0 0 6028768.5 376.3118_26.7 - - - - - 376.3118 26.7 4 376.3423_25.9 231981216 204969748.9 127246330.5 124154599.4 301830368.2 259270181.8 192990761.2 275679135.7 353069599.1 413772003.3 217887379.6 295488879.2 330121722.8 258666851.5 269389841.9 310768760.3 300841426.9 332373002.3 286139243.8 473318402.3 540802960.3 375338108.7 192840643.9 283714316.2 359068977.4 147378790.5 126382480.3 373257484.3 348396649.4 210304069.8 427272543.4 299671938.4 270188982.2 500910721.3 285853189.9 218613623.1 388408259.8 369525803.2 249838901.4 347756689.7 219051804.5 337144460.5 456890019.9 368733300.3 314372619.2 232037644.4 406794881 203442244.2 122503300.3 119495180.9 185880350.7 175165126.2 95020102 102452030.4 328703487.6 270184177.3 431967399.9 429389004.9 261435786.9 315394962.1 264160226.8 322803544.9 258904606.3 297830412.9 320681254.6 500733504 196933530.7 304944340.9 338080363.4 475672057.7 300284416.9 396218525.2 253959717.2 419480637.5 123406208.2 125560297.8 230946626.5 284472150 372864337.3 458329786.8 303488222.2 272588853.1 346482284.9 297239630.9 280680402.9 176212336.5 269191281.2 271344810.6 375642410 365359739.7 285600732.8 338374103 296208651.9 325396237.8 332094574.5 328777879.5 374011063.7 104879234.7 98485702.1 151006389.9 172029384.9 95519295.9 106370947.5 288463271.1 514217155.7 394653466.9 367050094.3 335463213.3 405862946.5 377776791.7 287338352.9 282975879.6 280679858.2 290113138.5 347589610.3 247991458.2 234507119.1 234363888.6 398423782.9 312346755.6 242460105.1 303636589.8 333556724.9 87561358.2 356701106.6 392565665.3 184843483.7 295792034.9 363204809.6 260864494 234609880.2 341125230.1 273114460.5 325007758.2 340461043.1 353606042.6 338709539.4 22596575.6 320063909.2 336013785.3 277644876.9 396873733.3 246556192.1 249792818.5 358134815.8 377739517.9 115151971.3 88289336.7 168070945.7 158271112.6 79237855.4 106138432.3 301319224.3 261076931.5 265256009.8 240907201.8 423931239 264846825.7 296792338.5 404451162.3 275875269.5 239502712.6 281608423.8 481026227.4 277038563.3 399932298.6 408059414.4 406847461.2 245398393.1 349850594.3 371787857.7 272356335.2 244540061.9 110842107.9 145776192.9 282100175 389705316.4 256353007.7 445093705.3 276082181.2 217521885.6 283355888.8 313370597.1 484709688.9 375185920.3 350927298 345604973.2 314291397.5 231102090.2 379637711.1 215376736.7 288413891.8 297712843.2 357969170.9 524930424.5 282122106.6 131339681.2 140956107.9 161317367.2 188786744.9 105528154.9 113629690.4 358525680.9 288670449.2 217585566.8 345473412.7 270108512.5 265933994.7 249762256.4 360113391.4 333695515.3 291918784.7 262479429.2 269329961.8 353805045.8 331777185.8 411897064.6 336093932.7 375312548.8 271746758.3 424108162.6 291480575.5 99052756.3 90317248.3 272135521.3 272208835.4 277138513.7 261035712.8 438892034.3 325037071.9 455979265.3 349630727.4 324845790.9 319053094.5 40885068.8 329129192.1 223935183.7 338418274 306336538.8 360417990.4 301829693.7 423099700.8 303197339.4 99576908.5 91192094.3 175882012.1 337028424.6 376.3423_25.9 - - - - - 376.3423 25.9 4 376.6779_58 0 12190723.1 10234810.7 6570797.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13493852.6 7377495.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6251010 5272582.2 9422729.3 21897389 8752708.3 7386858.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6690063.8 10787010.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7858957.2 6639902.4 6984260.4 10603991.1 7065164.5 5250702.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8504282.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13333341.5 8787928 11354440.2 12636679.5 6234465.9 8253336.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12391055.8 8866496 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9304342.1 6757417.9 5314739.3 11527944.8 5821056 6614967.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6883203.3 7970642.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21119635 7950226.4 7940470.1 0 376.6779_58 - - - - - 376.6779 58 4 376.7306_55.9 51893178.3 46946825.6 56150155.8 59916979.4 52121499.2 62037151 89807384.1 58489730.8 59680316.9 82940226.4 93316168 86001910.7 30048447.4 57108749.3 89057933.3 29053621.5 81808495.4 85236686.2 87508533.8 89625924 89466119.1 87909400.4 86694676.7 97302335.3 92008107.8 57112546.9 62003010 77080757.8 95104511.7 99719653.3 87795316.3 88119798.2 89968852.4 81538715.5 105727001.3 85271874.2 88865568.1 88743483.4 84647330.5 84783586.2 93994691.2 86121411.6 88845348.2 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0 7192771.1 27716074.4 40705839.3 7671444.7 8253603.1 20632542.5 39217987.6 0 0 0 0 0 0 0 42212581.8 59281642.5 8534355.6 0 62499662.5 27199321.4 0 9633319.8 7753271.4 0 7384222.7 0 20145887.1 34562530.1 32234876.5 8554403.1 376.8056_50.8 - - - - - 376.8056 50.8 4 376.9057_59.5 0 15366659 4022242.6 4105690.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3704120.4 4092875.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3446114.6 0 0 3629059.2 4391584.4 13804012.1 12091096.8 4643161.8 5221708.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4833028 4109820.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1598746.9 4290604.2 4194064.2 16542868.6 17427899 4485561.4 4548439 0 0 0 0 0 0 0 0 0 0 0 0 2656173.4 0 0 0 0 0 0 4226762.2 4600914.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5425418.6 5301066.8 12601209.4 10852309.5 4511660.4 5978306.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1575341.1 0 0 0 0 0 4976033.8 5575632.4 0 0 0 0 0 0 0 0 6506174.4 0 0 0 0 0 0 0 0 299548.6 0 3177465.9 0 7515985.3 2388579.9 14875752.9 15552054.7 6805463.6 6740722.2 0 0 2234902.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6388570.4 8576311.3 0 0 0 0 0 0 0 953617.2 0 0 0 0 0 0 0 0 0 4039597.3 0 6926287.3 5656705.3 13528054.4 0 376.9057_59.5 C19018 Trichloronat M+2Na-H Unique NA 376.9057 59.5 4 376.923_57.7 0 2747543.4 1971273.7 1764311.8 1909924.6 0 2046681.9 0 0 343474.1 2578567.7 2433644.5 0 1729819.7 919005.3 402195 0 0 0 0 0 0 350560.7 0 6375241.7 2182712.6 1278829.3 0 504261.7 1205291.2 0 0 869110.2 799180.6 0 0 806193.1 491465 414404 440284.6 577089.7 658062.1 0 413996.1 586552 1228012.4 361911.4 509608.1 2453475.9 1343046.2 0 6573377.5 1443723.9 0 0 0 0 433514.5 752723.8 0 0 955226.7 844176 0 1909603.5 0 0 1458775.7 0 701621.5 0 0 0 0 1362211.7 1951272.9 864061.3 764274.7 0 0 0 0 0 1430872.4 495219.4 0 0 1215006.4 667526.4 0 0 0 0 0 0 352157.7 0 1642680.2 2289873.5 2332149.6 2650867.2 2352086.7 2503759.6 0 806157.4 0 1681479.6 0 0 0 0 0 0 0 0 0 0 237057 0 0 0 320052.5 0 2178599.7 859665.6 206024.5 0 0 693148.4 315956.8 4375871.2 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16316125.6 15514335 13543684.5 14427184.9 17016862.6 13071279.7 19638733.4 20431305 18568111.6 14055790.7 17453313.8 15166229.9 12027496.2 16134462.8 11521142.3 12847022.5 15113267.8 20051233.2 20309576.5 23257292.1 15856925.9 24048084.9 23807171.9 14315329.1 20535293.8 21386386.9 17167817.9 17587134.1 15319254.3 21506308.1 15498356 16699380.9 18115631.5 18326116.1 15605659.1 18476181 16609873.9 15067010.2 15301189.7 16423581.2 15321057.9 19790422 19861844.9 20199906.8 24328090.1 24505541.1 28760049 22766498.1 22198936 22606519 21433018.8 21573283.3 19397266.7 16855484.7 19107649.6 16511202 16484836.1 15734915.7 16488430.8 16294875.9 15697338.9 15446145.9 14737894.8 16248670.4 16942892.3 18629439.1 13715830.6 14685273.2 18117513.4 16697969.8 16623888 16997839.1 16511087.8 12161880.1 15887419.7 17184753.8 16864519 14858990.8 16493263.9 14119759.4 17585724.2 15427635 16499261.9 13746272.7 8792814 15074789.2 13659087 14775032.9 14973924.6 16137257.6 15851254.1 13455377.3 37977997 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19780739.7 19085849.9 17118868.3 19255654.3 18328121.2 23221972.8 20224765 21304112.9 17635797.7 376.942_61.5 C19010 Phenkapton M+H Unique NA 376.942 61.5 3 376.9608_69 0 0 0 0 0 2392620.6 1947763.4 1027315.5 0 2089744.9 0 1561861.6 0 0 0 0 0 1243041.1 1457463.3 0 3964382.2 2479207.9 0 0 2801848.6 0 0 0 3353850.4 988303.7 2023811.3 0 0 0 0 2091873.3 0 2344928.8 0 1299214.5 0 0 0 1133913.5 1999994.1 1789477.4 1366123.9 0 901323.1 0 0 0 0 0 5167473.6 1669941.7 0 0 0 0 1713958.2 0 0 0 0 0 1493435.2 0 2073912.3 0 0 0 0 0 0 0 0 0 2276728.1 1811806.6 0 0 0 0 0 1831882.5 0 0 0 0 1875846.4 0 0 2258839.1 0 2225746.9 0 0 0 1835471.6 0 0 0 0 0 0 0 0 2370943 0 1729526.9 0 1556742.2 0 0 1842463.4 0 0 0 0 0 0 1881477.7 0 0 1127918.8 0 1668918.2 0 2808948.7 1552549.1 0 0 0 0 0 0 0 2263177.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1289892 0 0 0 0 0 0 0 0 0 0 1325285.1 0 0 0 0 1348371.1 1680820.6 0 0 0 2597065 1705398.6 2203480.4 3419419 0 1669401.1 1881801.2 0 1710171.3 0 0 0 0 0 0 1444514.6 0 1686450.9 0 0 0 0 0 0 0 0 0 2411164.6 0 0 0 0 940377.8 0 0 2265494.9 0 0 0 1992525.7 0 2185164 3000060.8 0 2374083.2 0 0 0 0 0 0 1353206.3 0 1774885.8 0 2633468.2 0 0 0 0 0 0 1228252.2 0 1442403.5 0 0 1228466.1 0 0 376.9608_69 - - - - - 376.9608 69 4 377.0327_71.6 0 4376143.6 1826885.6 1827238.5 0 0 0 0 0 0 844221.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1571421.2 1865494.8 2690235.5 0 968481.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1422564.1 1311479.7 4131498.5 4067036.5 2312704 1284127.4 0 0 0 0 0 0 0 1483525.7 0 0 0 0 0 0 0 0 1289910.1 0 0 0 2090724 1861169.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1390445.2 1806751.9 4698516.2 4495207.7 1738230.6 1250509 0 0 0 0 0 0 0 0 0 0 0 529118.7 0 0 0 0 0 0 0 0 2344470.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2637713 3586251.1 2611625.9 3088952.6 2794471.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3056844.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1655301.5 987837.4 3718816.2 3918658.4 2666507 3346880.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1777035.7 1490107 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1052025.1 653384.3 2594719.1 0 377.0327_71.6 C06678 4-Sulfobenzyl alcohol;4-(Hydroxymethyl)benzenesulfonate 2M+H Unique NA 377.0327 71.6 4 377.0631_47.9 0 11633546.9 6961859.6 7095207.4 3552965.3 6863336.9 5277341.6 8710135.8 4337058.3 11425729.2 6307903.8 8013016.8 6956238.6 1870736.8 5773456.1 2413438.3 910612.4 6005915.6 5869946.5 5405166.2 6552171.9 6102552.4 7088357.9 7708542.5 3850680.7 6130498.7 5979691.1 7552327.6 5400127.2 5691792.9 5111703.7 2470610.7 4206041.3 8503361.6 12488601.5 0 5915361 657391.1 6063830.7 5564676.3 2736609.5 9602660.3 4754731.9 0 7716482 6657977.1 5279670.1 2254361.1 4796865.4 4589915.5 11101216.1 12450644.3 4531141.1 5939896.2 8953079.1 4954001.7 7786431 8716173.4 1193183.8 7245542.1 6560287.4 7362614.1 7373246.7 6175663.6 5285608.5 10959891.4 2820831.2 7373964.4 5873803.4 1695730.7 15266327.6 2403441.5 4355688.4 2468873.4 5351447.2 5126440.7 2322143.9 9816630.3 3893670.3 6803360.5 2857145 5426889.4 8545032.6 3981418 6463648.2 4325227.9 4128885.1 5696492.4 6620313.2 3527172.2 3154809.6 3363105.8 5491049.9 1008519.7 1563214.3 4521958.2 4164274 6309082.4 5903376.7 11901385.1 12459625.6 6805000.6 7121792.5 2380748.6 6019343.9 4818290.9 6328413.1 3390144.2 4018929.5 6733159.8 10513201.4 8316273 6014866.9 7996695.3 2445790.6 8265999.2 3032112.7 5937836.9 2616202.2 3408949.6 2647556.9 11676913.9 5685765.9 6496372 8839214.8 3059024.8 5809719 3426140.6 3943691.1 6990077.8 4599012.9 3664423.6 0 1753413.1 4607400.6 2462589.3 3915230.3 1293346.6 3023443.7 2545860.2 5093160.1 4743208.1 3374049.9 3396968.8 2246747.3 3027999.1 10082088.6 9743870.8 15494908 12014161.1 4480944 2334364.8 12658576.1 2951073.3 991617.8 4031692.1 3793345 7025011.6 6134453.8 1334246.6 7107624.9 4998229.8 3885903.3 2271820.2 8153948.5 8678513.5 5158573.6 4217220.9 2850630.1 3836815.7 2281305.7 9673525.7 3912706.4 9088505.7 5163849.6 1981863.7 7048905.1 6859139.3 11211033.3 5656783 10397729.3 3062657.2 3378026.1 582471.6 4326309.8 5380181.5 4761490.3 2725823 8970172 7299142.7 2491369 2640090.7 6068426.3 6211759.9 3366754.8 4298866.3 9938148.6 5469921.8 10495865.5 15535144.3 8130660.6 8315703.1 6806421.7 2974414.9 8487662.7 5781657.2 10692315 7258791.1 3517530.5 5979481.9 2884391.4 4197592.7 8486290.4 1745059 7483544.8 5652483.2 5531835 2825646 4199917.6 3449618.7 3768937.2 7863246 7709248.1 8342702.1 4493295.2 7371967.1 3026719.5 2078443.4 1942325.9 3291653.5 3910408 4829163 1267414.9 4436712.3 0 4574963.9 3318197.4 5339797.3 6223138.8 6220381.4 7320893.2 5275036.5 2852094.2 6190931.6 4076727.9 12556329.7 3426262.2 377.0631_47.9 C00495;C06162;C07952;C10877;C12369;C12375;C18850 Sulochrin;Sanguinarine;Chlorpromazine hydrochloride;Chloropromazine monohydrochloride;Prostalidin A;Tetracenomycin B3;Tetracenomycin D3 methylester;Florasulam M+2Na-H;M+2Na-H;M+Na;M+H-H2O;M+H-H2O;M+H-H2O;M+NH4 Multiple NA;InChIKey=INVGWHRKADIJHF-UHFFFAOYSA-N;NA;NA;NA;NA;NA 377.0631 47.9 4;4;4;4;4;4;4 377.092_84.5 0 1278525.6 0 0 0 0 0 0 0 0 0 0 0 0 947121.9 688582.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 860650.1 0 0 0 0 0 1861101.4 0 0 0 0 0 0 0 0 0 0 0 490872.9 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 1150092.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 956861.4 816923.7 0 0 597790.3 0 728691.4 0 0 0 0 0 0 0 1097681.8 0 0 0 1619943.5 0 772110.5 0 1103772.3 1619168.4 390901.9 1586198.5 0 761721.7 0 1163979.9 0 0 0 482844.5 1087416.1 819863.8 625429.5 0 0 1482593.7 1445187.5 0 0 0 2148110.8 0 0 0 1640349.3 0 928203.7 0 0 0 0 925121.1 0 0 575461 1187950.5 696229.6 0 1850990.2 0 1735049.4 0 1681489.2 0 0 0 0 0 0 1186792.5 0 0 0 0 0 0 498822.6 0 745353.6 0 1045152.3 0 1054064.4 0 2542510.8 953170.8 0 0 0 1164344.4 0 0 0 0 0 0 0 0 0 0 1273431.5 0 0 0 0 0 0 0 727507.2 1162373.7 890819.2 0 0 458561 0 0 511231.5 0 0 0 961864 1316789 1197809.5 0 526792.4 557184.4 0 377.092_84.5 C16373;C16628;C16629;C18466;C18804 Cyanidin-3-O-(6-O-malonyl-2-O-glucuronyl)glucoside;Albendazole-beta-hydroxysulphone;Albendazole-gamma-hydroxysulphone;Hexaconazole;Pyrifenox M+ACN+2H;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+2ACN+H Multiple NA;NA;NA;NA;NA 377.092 84.5 4;4;4;4;4 377.1041_68.7 6616829.4 0 1011937 833468.6 2897554.2 847987.8 1064685.2 0 0 0 1208215.5 2022818.2 1569895.2 0 1257297.1 3808080.3 4634719.5 0 0 1245751.5 0 1097377.3 1272717.6 0 4027246.2 0 0 1094371.5 7035808.7 8884313.9 856572.6 0 0 0 1975500 0 5634061.1 0 802772.4 0 0 0 5795103.9 0 2627941.7 3459881.1 2118439.7 2415546.5 0 0 0 0 0 0 1960090.2 1109780.3 1253597.8 1217283.1 5495430.3 2208348.3 1178317.5 0 3740432.7 2778366.5 4284732.8 1749099.5 8592432.4 2114515.2 2140379.8 0 7750762.7 0 5060185 886561.4 0 466952.2 3791029.2 5300784.4 1488786.8 2101086 2292754.8 4972192.8 1923814.3 1867629.3 1912455.7 1125285.7 855662 3128398.9 1165232.3 1318533.4 4226675.4 511950.1 0 3103192 8731056.8 2424069.6 5236493.5 88286.8 0 0 0 859995.2 0 3971104.4 1739823.6 2529591.1 8704265.7 0 1476067.2 1560300.3 5513574 2293809 0 0 0 3434529.2 1149324.5 1411089.1 0 0 2450937.5 7134478.2 1087943.8 841006 0 5654513 3074438.9 1504600.3 1627677.1 1975878.8 1684006.5 10253711.6 0 0 1783070 2138812.7 1775121.3 0 1387176.3 4140644.7 2066413.3 1900441.5 3471699 1822824.5 0 5467091.3 0 0 0 0 0 0 3262584.4 0 0 0 5103708.9 5021072.4 6185492.6 0 0 8965169.2 1360303.7 0 0 1340012.1 676322.2 0 7444049.1 2406017 3620919.5 1298496.9 0 1146657.1 0 3281472.3 1889461.4 5351029.6 835238.4 2411463.6 6013404 0 580178.8 0 1884760.7 1275365.5 2526486.6 0 2364990.6 783466.4 0 0 837180.6 3490038.8 0 1610619.6 856772 0 0 0 847486.3 0 1921601 4802397.7 2712724.4 2872453.6 3524897.5 2867197.5 0 1534529.7 1666074.9 2930341.8 6816661.8 3731105.7 8939105.2 3321341.4 1825266.5 2618705.7 0 0 1168553.4 1487832.8 827203.9 1139786.5 0 1662149.5 7408599.7 6131727.9 1512249.8 1974721.2 2416519.3 0 0 1226644.5 0 1162443.4 1594440.3 2427910.8 0 0 2151985.5 874627.8 1623606.4 0 765041.8 0 0 377.1041_68.7 C12080 Resistomycin M+H Unique NA 377.1041 68.7 3 377.1239_70.4 0 0 0 0 0 1162626 57298.7 0 7026568.3 0 0 0 1190922.3 4465972.5 508364.4 586554.3 2956493.5 0 0 0 3736306.3 674753.3 0 0 0 0 0 0 0 0 2510766.1 0 0 0 0 0 0 0 4510824.6 3982836.1 0 0 0 0 730228.9 0 838313.2 0 0 0 23697.6 0 0 0 0 0 762605.1 0 0 0 0 0 0 0 0 470745 0 0 0 0 0 0 0 1074303.7 0 0 0 0 0 0 0 0 1214141.2 302885.4 1904482.6 0 0 2494769.2 1129674.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 890136.1 1284280 0 0 0 0 0 0 0 0 0 0 320808.9 0 0 0 0 0 609599 0 0 0 0 0 0 0 0 0 0 0 1592260.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 381234.1 0 0 0 0 591261.4 0 0 1335891.3 0 0 0 1790398.4 1405874.8 747687.5 2167722 0 0 1142652.2 0 0 0 0 521158.6 0 0 870600.4 0 0 7453050 0 0 0 1807212.5 0 6955005.9 950173.6 867811.2 0 0 0 0 0 0 0 386222.5 0 0 0 0 0 0 627097.5 1807600.9 0 0 0 2123869.8 0 0 0 0 2811255.8 0 1246647.7 0 2090265.5 0 2070937.9 764376.3 0 0 0 3303356.3 0 0 0 1302392.7 0 0 0 980171.6 0 0 921102.8 0 1469029.6 0 1099183.8 737004.3 303681 0 0 0 0 377.1239_70.4 C06981;C08994;C09172;C17132;C17133;C17136;C19583 Estazolam;Aloesin;Podolactone B;Aplysin;Filiformin;(-)-Filiformin;Laurinterol;Fusarenone X;Fusarenon-X M+2ACN+H;M+H-H2O;M+H-H2O;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+Na Multiple NA;NA;NA;NA;NA;NA;NA 377.1239 70.4 4;4;4;4;4;4;4 377.1403_75.5 0 1321409.4 0 0 0 0 2090256.2 3586478.2 0 1864927.4 0 0 13293328.5 0 0 0 0 0 2533614.3 0 0 0 0 0 9143746.7 2539959.4 3151821.1 0 0 0 0 0 0 3041820.9 0 0 0 0 0 0 0 4626672.2 2489029.1 0 5703476.6 0 0 0 1447518 1667782.6 0 0 0 106305.1 13823255.7 0 0 0 0 10882723.2 0 12740199.1 0 0 1922185.4 0 7533723.6 2162421.6 0 0 0 0 5446958.1 0 0 0 0 3652474.6 0 0 0 0 12986732.9 196631.8 0 0 0 0 0 0 1296328.3 0 0 0 0 0 0 0 0 0 0 849638.2 0 1536048.5 0 0 3573419.3 13315940.2 0 7485480 595361.5 3540506.4 0 0 18597786.4 0 0 1658150 0 0 1558311.1 2123070.8 0 0 7246927.1 0 0 1425238 0 2111216.1 0 3595751.2 16659367.6 0 818460.9 493281.9 2491945.4 0 1969454.8 0 0 6084075.4 0 1824097.8 0 1989826.6 1430540.5 1649009 1028923.3 5864056.4 0 0 0 0 0 6338339.4 0 0 2859483.3 0 0 0 0 0 2909597.9 5580998.6 1362833.6 0 2209822.9 0 0 0 0 0 0 0 0 0 0 0 0 12473343.4 611605 0 6855699.5 0 0 0 0 0 0 0 18096832.1 743683.5 0 0 0 0 331195.5 1356583.2 2296109.8 1680829.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18458516.1 0 0 0 0 949668.9 10657546.4 2266985.4 0 2826067.1 0 0 4256012.9 0 0 0 2237615 2049135.2 2010440.7 0 0 0 0 0 697308.9 0 1082675.1 0 377.1403_75.5 C07593;C08327;C09032;C10076;C10417;C13785;C18974 Rotenone;Anthemis glycoside B;Angustine;Macluraxanthone;3-Hydroxyblancoxanthone;Deguelin;TRAM-3;(2-Chlorophenyl)diphenylmethanol;Cyanthoate M+H-H2O;M+H+NH4;M+ACN+Na;M+H-H2O;M+H-H2O;M+2ACN+H;M+2ACN+H Multiple InChIKey=JUVIOZPCNVVQFO-HBGVWJBISA-N;NA;NA;NA;NA;NA;NA 377.1403 75.5 4;4;4;4;4;4;4 377.1458_105.4 129269012.1 40767681.7 52538723.9 54991201.3 114340672.6 61080912.4 57724719 52026109.1 54238301.5 56223821.1 59700870.5 57513835.9 77335831.6 60330578.6 58615182.6 54362872.1 60456312.2 56980720 47072208.6 63033757.6 59530173.4 60869926.1 64052492.8 64913185.4 65032086.4 41196780.6 41797496.1 66858535.2 79640606.9 67726992.3 60429206.1 68111630.1 48402802.9 54882175.3 65213457.3 52438577.9 52929359.7 62252476 48950679.5 63478378.8 83607617.8 48321580.9 60572929.9 110005910.2 102712628.6 109589203.2 121481123.1 112767980.6 42970559.7 40880119.6 96819478.9 42828984.1 33061612.6 31642194 72593435.6 80670278.8 67163091.6 68645441.7 101059301.9 85988698.1 80199689 89668067.8 102016057.8 75649458.8 83975567.2 95686780.7 75041007.7 83751217.4 111817736.3 101011177.4 65532080.3 67724064.1 73817915 85928196.8 40372554.8 36699155.4 78704922.8 99727290.7 79711118.7 86837490.9 81321907.1 110449641.8 124836423.7 63642048.8 72926959.3 62692268.4 60830900.8 71745395.1 70126234.1 57492987.8 64694706.3 59532168 54170288.4 63439489 69201819.8 65192699.4 66440969.9 33307442.7 32513639 30794730.2 40695000.9 38273676.7 38072649.4 52082471.1 86412374 74430295.6 85010994.2 74489296.7 80832128.5 88981134.8 87767138.9 83189664.2 78644853.6 76850113.9 82033043.3 68255229 60041076.4 57340638.4 57708712.2 58501825 56527153.3 59504720.1 54972987.9 43023447 63396535.9 63593329.9 113587733 64151013.1 53667647.9 62198823.9 59670269.7 56477940.6 71667139.9 61954239 66693830.7 45062613.5 46103127 179912901.6 47396229.7 84892763 60937034.6 47846819.4 60845354.3 54946454.4 63001287.7 75070004.6 59290585.8 55534118.2 53253993.7 47198424.2 47118844.6 8479358.1 44760188.3 45503057.1 100339929.9 20285457.7 66327200.8 63285077.2 76521881.5 96673750 73086908.4 82633798.3 76789028.5 68968419.3 57134333.9 95252939.3 71645803 74078065.9 36752732.7 78096104.4 78130415.4 71202066.1 69423717.4 46518618.2 14507062.7 77706584.8 90889079.9 76858958.3 59286767.3 100075721.5 83791180 71486971.3 50582198.6 79277604.4 71009244.9 71553867.6 78511187.8 66333099.7 97774192.4 83845782.9 65351483.5 80383583.7 79725952.9 55089873.9 49546213.8 58269369.8 61155233.8 55185964 32112483.5 35909289 32731162.7 31950134.5 78269235.7 67139229.2 84196963.8 80545510.6 88683625.6 88458078.7 82139055.5 101299348.9 91665044 85056075.8 83766152 93747283.3 80953504.6 93753289.9 78038836.6 76631726.3 77265402.4 72131807.7 81233493.7 80573306.7 39619375.6 34794683.6 104323868 76395551.5 74176735.9 79025464.8 71522517.5 77600879.1 65283459.8 58034931.9 54632762.6 65535986.5 0 61386208.8 50062748.1 59893320.1 56579006.6 63985762 59318584.3 43570781.1 55186512.4 24014173.7 21553138.6 28466515.6 60535251.1 377.1458_105.4 C00255;C01512;C07384;C11661 Riboflavin;Lactoflavin;78-Dimethyl-10-ribitylisoalloxazine;Vitamin B2;Loganate;Loganic acid;Propiomazine hydrochloride;Largon;7-Epiloganic acid M+H;M+H;M+H;M+H Multiple InChIKey=AUNGANRZJHBGPY-SCRDCRAPSA-N;NA;NA;NA 377.1458 105.4 2;2;2;2 377.2311_28 0 11773093.6 0 0 0 0 3383208 0 0 0 16581610.7 0 0 0 0 0 0 0 0 0 0 0 3577899.3 7499783.2 0 7411963.8 6078001.8 0 0 15801106.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6033250.1 6357717.5 11292592.3 13997706 0 7626111.5 0 0 0 0 0 0 0 7645679.4 0 0 0 0 0 0 0 0 5912483.6 0 0 0 6406168.3 6537870.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3702812 0 0 0 0 0 5139478.4 3872730.2 14423519.5 8733929.7 5950449.6 6286872.4 0 0 0 0 0 0 0 0 0 0 0 0 0 3347685.8 8004778.1 0 0 0 11281297.3 0 8669628.3 0 0 0 0 3715346.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6743611.4 0 16470876.8 14927457.8 7597463.4 0 0 0 0 0 0 0 0 0 0 0 0 0 8724982.9 0 0 0 0 0 0 0 0 11207480 4811670.8 0 0 0 0 0 0 0 0 0 0 0 0 0 1953011.6 0 0 0 0 0 0 0 0 0 15046203.3 14103211.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6836375.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5530993.7 0 0 0 0 6068600.2 7414563.6 15762202.6 0 377.2311_28 C18178;C18179 Resolvin D1;7S8R17S-Trihydroxydocosa-4Z9E11E13Z15E19Z-hexaenoic acid;Resolvin D2 M+H;M+H Multiple NA;NA 377.2311 28 2;2 377.2613_26.7 12157731.7 17247496 16228895.4 14658452.8 23137107.8 34917989.5 35947199.5 35231674.6 19462727.7 26529952.6 40913172.3 38627289 27959745 32796285.2 28413087.6 36335762.4 44651974.3 37414375.2 31932878.8 38596765.1 32507826.4 27305687.2 34033718.4 26642897.1 38089168 2741623.1 5806760.3 30712558.2 37480187 26037196.6 32976838.8 59506512.7 46653567.9 119740237.3 36626197.5 67514097.4 127304326.2 46220696.1 21458131.7 38194319.7 27390835.9 31926024.1 27102360.8 45026742 50089562.2 40991612 53028253.3 27128861.5 6487080.9 9309968 94015020 32770052.2 0 0 22507501.2 26030494.4 125772292.5 24335940.9 31820666.2 41170023.7 36708246 66958241.3 30611324 34677097.5 44594426.5 34389651.3 25234841.6 34722697 40106830 41700856.5 24036518.2 21992721 30009236 48678921.9 4417079.3 2668398.7 29691907 24106613.2 91743243.2 28113127.4 20156224.3 26743720.8 40143518.3 41193851.6 41438260.3 30422057.3 44599638.1 38171846.6 53457681.3 34721348 46379779.8 28786258.3 47376943.3 46748350.5 39212948.4 65366685.3 80797104.2 7166598.1 3884370 28507611.7 33508504.6 11073510.4 11901727.9 26983442.1 28771944.3 25114730.1 58236332.4 30787261.8 40987207.4 117017167 46670067.4 30349760.6 35683413.6 48157322.9 112064018.2 45299996.7 38110959.9 43021394.9 31631471.7 37714572.5 48817542.9 103135952.9 38351915.5 23563472.9 34598451.5 105743575.4 41324033.7 36295631.1 27470635.2 27611009.1 40563460.6 36507654.8 35072843.1 25673704.8 25730051 24069781.9 20688904.4 14955348.4 25741470.6 21737531.2 39003877.9 30663887.7 33344341.2 47918293.1 34319359.9 56115785 2965591.2 3769627.9 23718974.9 14724043.3 5890316.8 13330891.1 23505360.4 25981209.6 35546890.9 32879795.8 51860254.6 41162084.5 25705884.5 64585918.7 25342696.5 25897495.6 52786428.2 27592833.1 36214136.3 52917099.9 49322616.6 30359246.7 23011491.2 35712738.5 41371341.6 57493001 24828300.5 4701357.1 6263562.1 27752280.3 40405943.5 13230981.9 48716119.5 40481708.4 44868961.9 136813094.3 59333765.7 32444936.3 50168072.3 28207659.9 35729355.3 37066056.5 24972699.1 41001316.2 24554807.2 27814675.9 37783769.7 22005878.4 31844105 30169029.9 10140003.6 10413358.9 118746445.7 37296389.3 16967119.3 15480303.5 35796848.9 36095268.5 19985448 27884934.6 34392318.3 32224031.9 42889247.4 24914314.3 28644372.9 25540516.2 38663813.5 50233501.5 21496306.3 101542488.3 28637483.1 23074270.6 36084218.3 30596145.2 26542512.2 34008764.9 0 8972396.7 35447174.1 105513580.6 89269195.6 33292047.6 23204260.7 26756745.9 23699344 31642267 23528655.2 58466315 0 28440514.7 23234200 44168298.9 25497089.2 26460947.9 41531607.1 30488482.2 41037486.2 14142712 13106986.5 117107795.8 97016235 377.2613_26.7 - - - - - 377.2613 26.7 4 377.3456_26.1 49487494 43448778.7 27395128.5 25730804.2 67020278.6 56393329.7 42402359.9 59460883.3 77683059.4 88201442.4 45991704.2 65031586.6 72391857.3 58259390 58866744.9 67241622.6 66526701.7 72393056.7 65798706.8 106152754.7 120035247.7 82669748 42190907 63924171.8 79313553.6 29466835.6 25691306.9 83804536.5 79258274.5 45109452.3 95663213.3 65761233.3 60373831.6 112033160.9 61964580.7 48638130 84890850.5 83420714.8 56050358.1 76238128.5 48009439.8 74337447.5 100676364.9 83919642.2 71210242.4 50775482.7 91155096.2 44819420.8 27619945.7 26520260.9 38677587 38574449.6 17571022.3 27672886.3 70878300.4 58213922.2 97383506.7 95151522.5 57272351.5 71223734 59158436.4 69028346.9 58291699.7 65666299.1 73239957.4 107510858.7 43575415 65930296 76239798.1 106499225.6 65581596.4 89055894.3 55389165.4 91922413.9 25295974.6 25661410.4 52345935.1 63277973.6 83346759.6 103849408.9 65541442.7 59331537.1 79831486.1 64336871.5 61727067.2 37689890.5 59887499.4 61165071.4 81965495.2 79712563.9 63285698.4 75108287.1 65182240.9 73367993.4 74495049.9 70849953.4 83269926.7 19516688.2 18313093.8 31832718.9 37349943.8 17032221 20310264.8 66721518.3 112933904.2 86276645.6 80405649.1 75657519.5 89647806.1 84590743.5 63800923.8 58997077.4 62398110.3 64061544 75928628.1 54912723.9 49298193.4 49812817.4 89570534 68146054.3 52301989.4 65587368.2 73965907.8 17923332.8 79420237.7 87662807.3 40270068.2 66288704.5 81438290.5 60209030.5 52708029 76831280 59123863 70249599.4 74507517.8 79053379.8 74794027 7077347.1 68772980.6 74894493.9 62275772.4 87508099.3 53564584.1 52886426.6 81252853.7 86512546.6 22138839.6 20459950 36940499 33474951.7 14297385.7 19654951 66992031.4 57195466 59120436 54279768.7 93640945.8 57598281 66191830.9 89631031.4 60866195.7 51485406.5 61360978 105275580 60584925.9 87004645.2 90613609.3 91991946.4 53285986.6 76942907 83991642.1 59394252.8 55264240 23475487.5 32426574.7 63772799 87157969.3 55620381.6 101420463.1 62907011.8 46577921.6 62242861.6 70107043.4 107759494.9 81529734.9 76285458.6 76693474.9 70119040.1 50648924.4 83283247.7 47449403.7 63604521.9 65206409.4 78101178.3 116199542.5 63357594.3 28810556.3 29052443.8 35688661.3 40780217.3 23194247.9 25517495.8 79406783.3 62171295.4 46153107.2 74895618.2 60515168.6 59680540.2 55236858.4 80738530 74686413.9 62563213 54908726.6 59880266.2 78977447.7 75221608.3 90229058.1 74245212.5 85121519 61909024.5 94732490.5 63762488.1 21977374.3 17779981.2 59153859.3 61091537.6 62037572.6 57551012.1 98653480.7 72672959 105111380 77095714.2 69929607.2 70397334.1 9183754.7 70925497.7 47975530.1 75496963.8 65628330.6 79843807 66064673.6 90949198.8 68377526.1 19292466.1 19663532.5 35697040 75041764 377.3456_26.1 - - - - - 377.3456 26.1 4 377.8084_56.2 422859.5 6084712.1 4452907.7 2834061.2 0 313736.3 1075030.2 0 498920 2935949.3 1396443.4 538831.5 1320957.6 630414.2 1617434.2 411088.4 537617.8 471620.6 0 2960381.3 1620424.6 394098.6 515496.8 706084.1 575857.4 4034020.6 4103901.5 821822 3645774.1 591180.9 0 0 525827.7 1202514.2 2211650.6 351454.6 621906.7 738843.9 0 2630042.5 0 0 1192340.4 1933680.8 4916294.9 0 2812949.6 2198192.7 2397251.2 1390614.6 1172392.2 1845412.6 5134929.7 5713641.4 0 769053.6 0 681474.4 0 0 0 0 0 0 0 0 1777289.7 179792.6 0 3191088.7 0 689873.1 1259066.1 830030.1 4004101.3 3221852.7 0 0 424861.5 0 1347807 1419917.8 0 281874.6 0 908917.7 321440.6 0 1923693.3 604942.6 0 0 3451407.1 708651 3387533.2 754366.3 1161478.6 2416145.2 710216.7 980096.6 1819239.2 0 2414929.5 0 2296907.2 18325 0 2604690.7 0 0 0 0 0 3919346.9 1929719.6 317086.4 90882.6 0 2349062.1 1107649 0 0 1958229.7 2793743.1 0 0 3715036.5 114594 0 0 0 2042705.6 0 0 1181637.7 0 0 0 1635946.9 852558.4 0 1106248.6 5545591.1 468948.9 0 2890749.4 3773899.9 1165008 2960596.4 2338743.7 2059782.8 1054114.8 622876.6 5158724.6 0 0 1062858.8 0 378057.3 423979.5 4930858.4 1716611.1 593084.5 1026939.2 0 8416003.3 1111591.2 1310837.1 0 1834274.5 908786.3 1148976.1 0 1990668.6 924436.6 0 512690.6 949778.1 971846.2 1510965 2562083.2 0 1516145.9 2068234.5 1022722.1 1147939.9 0 1863807.9 1843226.4 0 1855855.6 682055.4 3577637.4 1121688 3423647.9 2811283.6 1119558.8 1198267.7 903004.8 0 878195.2 896371.3 0 0 0 0 0 0 481281.9 0 2366197 0 3757041.8 0 1328510.7 0 0 0 514194.1 0 0 591117.9 1236645.2 1433263.3 0 3597309.6 0 111111.3 0 1994171.8 498923.4 6502041.7 0 3190289.6 0 0 699453.7 498163 2266657.3 114390.1 1951364.2 0 1984689.1 983397.5 859656.2 1437710 3615978.5 377.8084_56.2 C12967 Tocoretinate;Tretinoin tocoferil M+ACN+2H Unique NA 377.8084 56.2 4 377.9322_53.7 5131282.9 8475801.1 7612256.4 7475597.2 8096455.7 13029465.5 15479327.8 6336854.8 5751695.3 8014487.7 13408502.2 12222923.7 10177304.2 11755448.9 14376046.7 12463005.3 8556164.4 10640505.6 9552656.9 2837346.8 8232614.9 11881886.6 12909457.4 13787648.8 9621029.3 6700954 6868732.6 11459030.2 7690760.2 15239248.5 6482686.3 12694416.8 8519314.8 6654826.4 10151157.7 10440530.2 10022120.6 2302170.1 8501531.3 8046965.5 7493509.4 12761919.5 9682144.8 5773020.5 6827945.2 10114201.8 6832189.1 5954671.9 6714086.2 6625897.7 8453955 7529928.6 4381719.9 4599353.1 9148300.6 10247628.9 9932125.6 7996344.9 15883945 10155465.4 11942439.3 18476990.9 11911352.3 12504402.9 14854239.2 12135619.5 9922417.9 8906980.9 9592463.3 8127218 10821624.7 5118281.9 6511312.8 9055528.5 5169784.6 4461956.6 11068687.5 10658498.1 7437483.3 9910991.7 8386232.6 13399872.9 11525421.2 11108535.5 10015530 8716948.8 7251640.6 9430662.6 8649259.6 8892495.2 12501421.2 6241851.7 3755621.8 10883310.7 9409223.7 10451325.5 8933029.6 6051213 5699108.4 7464985.1 7798080.9 2062775.7 6434220.8 15349378.9 6558704.5 10176576.6 11416194.6 9767201.1 12590727.1 13225074.8 13901397.2 14246967.3 10975584.6 9861714.2 10958313.6 7345765.7 8889603.9 12569357.8 9324200.2 7476380.3 11153673.3 9988938.4 10267683.7 6509917.5 9620626.8 9695262.2 2148952.8 7076271.7 11516981 10014685.8 11032586.5 5167559.4 8499765.1 6416936.3 7116634.2 8239141.3 12078520 0 9368869.4 10945252 7190791.5 4467748.6 9064553.9 8433048 6539875.6 15858945.4 8440258.9 6115309.2 6873837.7 7627831.7 7104007.7 2587927.6 11863436 11869838.9 15002219.7 17129713.9 4627290.3 5153962.8 5563620.7 5933999.7 10359723.7 4439916.7 6262882.6 7157517.6 13808272.6 9908043.3 9765797.5 8331587.6 11818532.7 15431255.4 8505256.9 11851953 11886759.4 6786149 7195888.2 8484523.8 9422669.7 11962808.2 8066023.9 9273449.8 10376113.2 7887301 8205614.1 8504831.2 7948994 5020500.2 11458515.6 8945836.5 10340940.8 8792470.3 7511530.3 11190636.7 7232611.7 3056181.5 10246884.3 10508526.4 7687718.8 7586600 8994431.9 6794633.3 5618875.1 7085099.5 9796172.3 13854134.2 13917178.9 11409260.9 15530332.3 12053025.6 12185398.9 8959258.5 8531273.1 14473613.5 10492674.5 10843598.5 10283516.7 12714918.6 8868176.6 10081911.6 8616318.3 12296748.8 9543926.4 8949901.5 7621583.3 7323017.4 4295176.4 6916827.3 13590372.5 7214585.8 9366993.3 8214372 3773559 5063397.5 8487245.8 8950890.5 0 4972171 3145590.3 6807591.5 3837356.1 10226311.7 12108376 8149241.9 6841704.3 7664789.9 7737169.1 6480443.2 6325102.6 377.9322_53.7 - - - - - 377.9322 53.7 4 377.9757_31.6 0 0 0 0 0 0 0 0 8602645.1 1181267.1 0 0 0 0 0 0 0 0 0 0 0 10864097.5 0 0 0 1231971.5 0 0 0 0 0 0 0 5268363.3 0 0 0 9317491.6 0 0 0 0 0 0 0 0 0 0 0 0 0 4824549.2 389569.3 2630609.8 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 3647128.9 4263349.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 599717.6 7812667.3 0 0 0 0 0 0 0 0 0 0 601499.7 0 708812.5 0 0 0 0 0 0 1666158.6 0 4954610.8 4403246.5 720355.1 4291157.9 0 2831840.5 6422838.9 0 0 0 0 0 0 0 0 8671021.6 0 0 0 0 6497197.2 0 0 0 12115787.1 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 3977178.1 0 3671603.6 2165819.5 3150172 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19745.3 10173748.3 0 0 0 0 0 0 3994988.1 0 0 0 5506223.4 7918478.6 6752355.3 0 0 0 0 9898686 0 0 7825667.4 5151086.8 377.9757_31.6 - - - - - 377.9757 31.6 4 378.039_92.6 1257833.7 3175649.3 4315621.3 4442768.8 1182220.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13563033.9 5850998 1159743 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5958087.6 4161561.3 8986823.9 9933863 7955329.4 7925576.1 0 777419.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4642591.6 5776429.6 9904.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6912780.9 4369629.4 5442632.1 2814651.2 4216526.8 2549103.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6095163.6 510820.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9512738.9 3923917.3 5551649.6 2859057.5 3968566.3 1037958.5 0 0 550816.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4363826.4 4059098.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4690219.7 11056877.8 0 8277944.4 931114.4 970136.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6800487.1 3505239.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10256471.6 9902186.2 5829895.6 0 378.039_92.6 C18919 Furconazole-cis M+H-H2O Unique NA 378.039 92.6 4 378.1069_71.2 3474400.7 2571514.7 3036461.1 3242987.7 4744512.6 0 1932142.7 1814896.2 1088553 1572867.5 3628315.9 1809980.1 2597449.8 1680876.1 1734896 1595450.8 1935381.5 2771904.8 2542241.7 1419493.9 1120973.3 1374876.2 1926172.7 3960410 1927938.3 2360152 2305906.9 3524044.1 1430985.7 3590046.9 2774956 2529749.2 2779817 1552179.1 1612066.5 2848599.5 2614878 1296104 1730474.9 2244697.7 843349.9 1365684.4 904374.2 2031072.7 2206099.7 2316165.5 2564917.6 2377516 2432296.1 3474775.3 5324125.9 3026988.6 1992412.1 2169443.2 2849590.4 1771615.9 1123055.3 734565.1 2655528.1 2920423 2254623.9 5407366.1 2437003.4 3429712.2 3126601.1 2487379.8 1997432 2268204.3 3411957.6 2799127.5 5212293.7 1595024.3 1212883.9 707657.9 2453997.2 2608399.5 3265337.3 2345827.5 2997491.2 1928490.6 4275376.7 2509294.6 2096059.1 2235998.2 2583305.6 1206399.5 2078504.3 3388659.5 1860468.1 2009996.7 1686742.5 3274404 2043528.8 1392642.8 1540300.3 1886977.6 2060459.6 2542237.7 2284690.1 3201931.8 3238657.8 2312509.7 2533093.6 1773685.4 2254400.7 2351814 2674261.6 2014021.9 2127869.6 2740315.4 2496986.7 2618170.9 2025859.1 2281284 6061262.8 965109.6 2775463 3995042.6 1984039.2 1377764.1 1927305.2 4206147.7 1862861.9 2611811.3 2012834.9 2277951.9 1278645.9 1755387.1 3269659.6 1827953.4 1648313.5 3172961.2 1986845.1 2038840.6 1448921.5 3671965.7 1822676.8 0 1038527 2956143.2 2749029.7 692006 2673579.1 1877659 2044818.7 2841767 3692714.2 3806996.3 3342951.3 3695833.8 3492936.8 1854832.7 2061884.8 2225080.7 2112104.6 0 1277079.1 2556580.3 2697765.6 1278670.6 1618824.3 1704456 4008142.3 2776577.8 2888229.7 1419892.2 1273603.4 1232023.4 2408072.1 1972710.5 1897525.2 1648005.7 2708256.6 2623254.7 1398795 2809496 4964767.2 1600245.9 1518044.6 1564382.1 2639573.8 1022977.8 0 1959694.8 2945962.6 2032336.5 1864268.5 1964537.7 3069586.2 2242073.3 1096805.1 3698824.5 3000975.7 2828910.7 1299094.7 1854494.2 4080610.5 4097728.2 3312711 4114655.1 2908588.7 2734472.7 1918559.1 2181259.8 3533560.8 2124004.4 2539005.9 1600672.3 2353827.6 4824438.6 2272938.9 3124406.3 2095571.3 1687972.7 3315778 2580621.6 1790045.5 2701888.9 1125050.5 1939650.7 2179832.5 3436731 3398114.3 3377719.4 2509753.7 2116403.5 3739926.5 4334256.9 1511868.3 2592915.6 2657537.3 1976855.5 1301687.1 1279904.1 0 1225926.3 1381357.8 2821743.4 3497075 1085595.5 646905.5 766513.4 1543390.3 2166718.6 1992882.7 3088896 2997418 378.1069_71.2 C09358;C12767;C17372;C17377;C17397;C18971;C19428 Chlorochrymorin;Dibenzthion;Sulbentine;Epithienamycin A;N-Acetylthienamycin;Epithienamycin C;Crotoxyphos;Crotoxyfos;Guinea green B;CI Acid green 3 M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+2H Multiple NA;NA;NA;NA;NA;NA;NA 378.1069 71.2 4;4;4;4;4;4;4 378.1604_61.9 1543213.4 0 2062167.4 2163014.5 4008855.5 2561191 7929929.9 9544655.4 3685987.6 2430158 8299548.2 9087591.1 5170027.1 5119691.2 9262813.9 5656162.3 6103447.6 5163542 2675739.4 3733823.1 3072968.7 5565571.7 11587807.7 6266239.4 2736496.4 2193845.3 2562386.9 7175855.7 3021505.4 5101601.9 4294036.8 2282603.2 2940813.6 6879291 1934363.5 7688938 2947563.2 4553720.1 10539283.3 3485225.3 1941666.6 2739861.9 3218879.6 3954062.6 6171464.8 6469496.5 2183259.4 1907662.9 2944975.9 2443617.8 0 0 1175289.4 1458001.7 4572741.2 1897779.4 6029705.5 3534987.4 3911901.1 8542358.3 4022240.7 5680772.6 5085123.9 10686188.1 5793794.8 3136011.4 1382148.9 9558651.4 3100784.6 2665183.7 3466275.2 3086108.2 2970996.2 2752926.5 1582014.3 6231822.2 5895449.7 6341180 3694589 3152958.8 3443426.8 8320474.8 1218939.9 9275517.7 7539860.6 6030272.7 3367792.9 7724485.2 3444055.7 5801250.4 6594300.8 4006728.1 2806678.4 3133354.6 2830549 8979915.8 2625957.1 1909438.2 1815142 0 0 2976726.3 1639010.9 6497164.6 2647809.6 8498422 3204429.1 2284883 2453248.5 3129607 5485316.7 8283508.9 3643255.4 5594493.8 2334606.5 4301676.6 3296047.2 9848399.1 6791624 3077505.4 6493032.6 3813814.1 2365632.1 1703475.6 2933168.5 2436267.5 2441726.6 6891063.3 9560347.5 7751751.8 8104878.6 2683469.1 2453634.4 3277253.6 2696340 9064359 10281450.1 0 7037085.2 5013673.3 6659379.6 2658142.9 7591664.3 6748529.4 3409891.7 4887830.8 1278481.8 1225021.6 0 0 4113835.6 1327378 6159680.8 8877872.3 2846478.4 9203443.1 2695429.7 10064059.3 2683089 3326894.1 2306407.6 2371147.2 5492694.8 2506167 2129924.7 3899713 2416822.5 3004702.3 7977613.3 7911411.2 8744327.7 5660869.2 7174627.8 1927224.7 1483692 5735751 2662637.5 7921895.5 3661285.5 3702005.8 3222622.1 4188131.2 7266397.6 3153714 6347612.4 3605979.4 10912720.2 3817882.3 8764898.4 2160693.7 4372947 7210340.8 2530835.2 3302627.5 3459940.4 7429982.5 1045619.7 4366837.7 0 0 1196014.4 1455953.2 3477638.7 5494233.1 9169007.6 8331966.5 6806417.7 7421909.2 9846497.6 2859488.7 3293751.8 6465272.3 5400498.9 6149956.6 3781841 6525215.5 4577606 6812711.4 2856575.6 4696915.5 2627585.8 3624792.1 1152986.9 849017.2 4092809.8 4923294.7 5769293.2 9351151.9 9645048.8 3846736.6 3643901.9 999604.8 5289953.1 5539688.3 0 3295356.9 5125196.4 9892424.7 3170475.2 2496436.1 7827201.3 2722527.3 6207607.1 1145928.2 1341208.5 0 2748713.9 378.1604_61.9 C00757;C03717;C07464;C11563;C14149;C16612;C18770;C20259 Berberine;Umbellatine;Oxidized Renilla luciferin;Ketanserin;1-Benzyl-78-dimethoxy-3-phenyl-3H-pyrazolo34-cisoquinoline;N-Cyclopropylammelide;24-Dihydroxy-6-(cyclopropylamino)-135-triazine;Citalopram aldehyde;Triazamate;Mertansine;DM 1 M+ACN+H;M+H-H2O;M+H-H2O;M+H-H2O;2M+ACN+H;M+2ACN+H;M+ACN+Na;M+H+NH4 Multiple InChIKey=YBHILYKTIRIUTE-UHFFFAOYSA-N;NA;NA;NA;NA;InChIKey=BBYAFETUIKMLSF-UHFFFAOYNA-N;NA;NA 378.1604 61.9 4;4;4;4;4;4;4;4 378.1772_37.2 1096436.8 0 0 6302929.4 0 5177835.1 0 0 0 16220009.6 0 0 7475992 3017097.9 0 0 4502433.5 16466290.4 3689592.9 0 9667038.8 0 0 3272518.2 5733952.9 15136804.3 0 2217086.6 4457324.7 0 0 0 0 4256947.5 11607927.9 0 1867759 3152645.3 3495977.1 15759549.4 0 0 0 0 0 0 4334518.4 3084890.7 5399406.6 0 3375486.9 0 1209437.2 2446697.7 3161381.7 5501176.2 0 0 0 0 0 2955850.5 0 3768869.9 0 0 0 0 0 9161293.5 16037862.4 5254564.4 2301139.9 0 5732030.1 0 0 4111807.6 0 0 0 0 1188673.4 0 0 0 0 3020104.9 0 4929635.7 12997739.8 0 5367197.9 0 0 0 0 10394353.1 15636050.2 0 0 6062766.2 0 3384513.4 2245861.3 4455699 3264844.7 4736278.4 3356716.6 3614185.5 0 15397323.1 8628355.2 0 0 0 3309449 0 2301725.7 0 0 19118075.3 3230524.9 0 0 0 0 0 0 0 0 6998803.2 0 0 0 0 1926600.6 0 0 0 0 7533951.3 0 0 0 0 10914341.6 5958748.8 9714966 0 5941472.4 0 0 3875301.8 1706055.8 0 0 0 0 3217533.2 2954888.2 2740440.2 0 5898844.3 8175257.7 5180776.6 6674350.1 5426203.5 0 0 0 5758878.1 0 3548043.5 0 7705710.2 0 4432106.7 13446859.7 5294490.8 16857962.2 4245470.5 5277566.3 0 0 0 3026963.4 0 3680271.5 5393675.1 6367717.9 0 0 5133798.3 18206294.3 0 4209769.2 219626.4 0 12906184.8 0 0 0 0 10132854.9 0 9691690.4 15691201.5 0 4136401.7 2866845.5 2878117.1 5689023 0 3493772.2 2380641.2 0 6423983.1 3577154.4 13137257.2 0 10079955.4 11555840.5 668459.8 2767063.9 2916999 0 3687768.3 1607074.4 16034961 7657548.3 2360572.3 3600397.8 3475096.6 0 0 4382851.1 3265524.9 4780741.8 0 0 0 0 0 6504776.9 0 17622066.1 378.1772_37.2 C06490;C11636;C11649;C16567;C19904 WIN VI;WIN 52035;5-(5-(4-(45-Dihydro-2-oxazoly)phenoxy)pentyl)-3-methylisoxazole;7-Deoxyloganate;8-Epideoxyloganic acid;Homotrypanothione;N1N9-Bis(glutathionyl)aminopropylcadaverine;Latrunculin B M+ACN+Na;M+NH4;M+NH4;M+H+NH4;M+H-H2O Multiple NA;NA;NA;NA;NA 378.1772 37.2 4;4;4;4;4 378.2092_50.7 5123133.8 2275714 5487580.1 3535489.5 720417.7 456752.7 0 0 0 479944.8 467601.5 0 2558172.8 0 0 0 0 465056.3 0 797275.5 0 0 0 0 0 4013159.4 5061189.6 0 0 418996.7 0 0 2094538.9 2697678.1 0 0 0 0 571445.1 2323692.4 0 0 0 0 411489.6 0 0 865326.6 2936626.6 3159800.2 2525108.1 2149777.1 5574843.3 7314705.5 0 1800216.1 0 0 0 0 550733 0 0 0 0 650458.3 0 0 0 0 0 0 0 0 3813145.1 4170041.3 0 0 0 0 0 0 0 0 0 0 0 0 0 423103.1 0 0 0 0 360550.6 0 0 2213766.9 2750626.8 1985689.9 2038901.7 2963776.5 4118902.1 0 2874987.1 0 0 735729.4 568573.8 0 0 694856.1 282643 0 0 0 0 0 0 0 0 0 0 2766823 300056.7 0 0 0 0 0 0 0 0 0 0 0 0 172075.1 0 0 0 0 0 0 0 874265.8 6232558.6 4913895.9 2476519.9 1611916.4 6657237.3 955163.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4633074.6 949091.5 0 0 0 0 0 0 0 0 0 0 0 0 0 523235.8 0 0 0 0 0 402696.8 0 4363103.8 2663130.3 3336410.6 3978173.4 3193059.9 2025380.5 0 0 0 0 0 0 0 1173951.3 0 0 0 0 0 0 18403.8 0 0 0 710713.1 0 4686892.3 4527017.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1084818.6 1785450 0 0 378.2092_50.7 C10586;C12336 Cryptopleurine;Dioncophylline A M+H;M+H Multiple NA;NA 378.2092 50.7 3;3 378.2401_43.6 1893865.6 7138954.9 2021793.4 1710458.7 2193510.5 4579032.9 2907141.7 6000006.4 4072346.2 5149156.6 3092590.9 3153048.1 2967106 291294.9 3747920 3426614.4 504765.9 3651255.4 6695642.7 3587787.7 1368563.7 5667677.7 3273185.3 1481675.6 3303531.3 2296002.4 2195944.1 0 2984526.3 0 4687181.8 3917271.7 2739032.2 2318177.1 0 1818027.9 409581 0 1822101 7221824.8 3938307.2 5787817.9 1157340.9 5133461.4 1713970.3 4468018.5 2712840.3 3881291.2 2843230.1 2683362.1 5397740.7 5742320.8 1738423.1 1653671.7 4777495.9 1817749.6 4448886.5 1971620.6 1275896.4 4680434.1 4547280.3 0 4397185.5 0 4434750.4 2592672.2 3657664.7 5160490.7 2391442.5 2305546.5 5156167.1 0 3799601.1 5007165.3 1119614.5 702835.8 1365427.3 3013459.7 2930022.4 1313018.8 3928296.8 5176514.4 5189172.2 3362227.2 0 3034696.1 3870987.6 0 3926135.2 5222162 4474868.4 0 6376312.9 2459347.5 3893535.5 3179164 5298207.5 994381.5 1243183.2 3936835.9 2862431.2 1401883.9 1779950 2510538.3 2839762.7 0 1544174.5 3396016.7 4772414.5 3110501.7 3736160.2 3166906.9 2160135.3 3729786.3 3127200.8 3423481.6 4273552.1 4088613 3937549 3663525.8 4274691.1 4568570.2 3167286.4 1263484.1 5373619.2 7419378.7 6851104.7 2282590.1 2467618.2 3630019.9 3053240.4 6318800.8 3533307.5 8913892.3 1075513.6 4336300.8 3336589.9 804479.1 3885765 1267754.2 3774599.1 2530854.8 3122580.9 0 5237999.8 5060602.4 1936195.7 1461545.2 6535208.8 4405983.3 2641808.1 1433285.4 0 0 0 2597324.9 2260356.2 2745355.1 1313983.8 3552269.2 3668127 3733104.5 2251821 1365859.2 0 8306492.6 2961870.1 3937614.4 4321013.1 1965148.7 1178163.9 2825201.7 0 4025385 2704337.3 3197928.9 2424600.6 2107099.9 2768105.3 1311774.3 2119277.4 4342515.1 2557641 2051502.5 3433064.9 4554657.1 3211322.6 2711108.9 2797445.4 2328913.9 3645080.3 2730942.3 8613952.4 2450994 6080919.3 3377809.5 8808320.5 5925075.2 3709006 3704466.2 1887738 2271823.6 2037876.1 1003643.2 4188360 7531415.6 2161614.7 5158682.5 5498754.6 736201.7 4200584 2640949.4 3764482.7 1994725.4 1587246.1 2356457.7 1838200.9 3584702.1 2944059 4832610.7 7325999.1 1373463.3 1850840.3 3270705.6 1965206.8 2901712 0 3532053.6 1659384.6 2785712.7 4023830.2 4416243.9 1874057.8 2481348.9 0 3636740.7 6524884.1 5531362.7 1282036.3 3867208.5 4627004.4 3243348.4 7023665.8 3540703.6 1088197.9 4379635 2396798.8 378.2401_43.6 C00410;C06392;C06803;C06972;C06980;C07578;C08998;C09899;C10564;C14661;C15158;C15260;C15342;C15402;C15468 Progesterone;4-Pregnene-320-dione;1617-Didehydropregnenolone;Acebutolol;Dronabinol;delta9-Tetrahydrocannabinol;Tetrahydrocannabinol;THC;Esmolol;Cannabidiol;CBD;Cannabichromene;CBC;Serratanidine;O-Acetylcypholophine;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+ACN+Na;M+ACN+Na;M+ACN+H;M+ACN+Na;M+2ACN+H;M+ACN+Na;M+ACN+Na;M+2ACN+H;M+NH4;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple InChIKey=RJKFOVLPORLFTN-LEKSSAKUSA-N;NA;InChIKey=GOEMGAFJFRBGGG-UHFFFAOYSA-N;InChIKey=CYQFCXCEBYINGO-IAGOWNOFSA-N;InChIKey=AQNDDEOPVVGCPG-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 378.2401 43.6 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 378.2488_17.6 999134.5 0 0 0 1637893.4 253174.4 0 305033.8 290196 742890.9 271946.8 274557.2 246760 264371.4 243505.3 0 268270.4 1079626.2 0 327181.1 233485.7 285504.5 240254.8 279467.6 231400 0 0 0 413232.6 0 283952.4 0 0 0 409872.3 267386.2 270925.1 249356.8 255060.4 0 0 330413.4 0 2841994.5 729437.7 333857 0 232226.1 0 0 0 0 0 0 0 0 0 53029.1 1447715.5 0 0 43535.8 0 0 0 60821.9 42247.2 0 0 789347.2 0 0 1103058.5 0 0 0 0 0 0 493101.3 0 0 0 0 0 1100991.8 0 0 68850.3 0 0 91655 0 46625.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 711876.3 0 0 0 231869.9 0 0 0 0 0 0 110541.5 0 61437.5 0 0 720399.1 0 0 0 595592.3 0 335776.8 414370.9 1691693.2 0 0 0 0 0 1808740.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 590576 0 0 2070698.5 0 0 0 0 0 0 0 0 0 0 504410.5 0 0 0 0 0 436188.4 0 0 0 815888.5 74598 0 0 0 303154.6 95490.1 532117 0 0 0 0 0 0 0 0 256009.9 26493.1 656730.6 145634.7 0 0 1389996.8 0 549717.4 0 0 0 78416.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 87291.5 1664839.6 294418.4 0 0 0 0 0 0 0 0 0 0 378.2488_17.6 C17544 Chikusetsusaponin Ia M+2H Unique InChIKey=DGSOBIYFLJXVQZ-UHFFFAOYNA-N 378.2488 17.6 4 378.264_196.4 1106399.3 835305.4 1147483.2 912411.3 605987.4 1133068.9 1052500.1 1369249.1 830468.1 493594.5 1564204.6 648225.5 1509480.2 1623137.2 933245.1 1227109.9 1213838.3 1300864.1 1205645.8 1713788.3 718323 1158512.8 1735737.2 1467546.8 803679.8 1457628.3 1001881.1 1087956.7 1441797.9 1381403.8 568802 1213788.3 1893318.6 475791.1 1004924.1 1645450.6 1675790.8 651453.6 988186 543450.7 707603.2 1240352.6 965396.5 926227.4 951589.1 1334978.8 1026951.4 1259930.5 934815.7 775831.5 727153.8 299801.1 419378.1 653556.2 401786 955020.1 974799.2 459200.5 996173.1 870242.5 1385398.9 1237534.6 1233594.4 1213594.2 1391027 1216729.5 1281073.2 1311262 1553446.8 682113.2 852569.2 2021259.5 1378949.4 1470997.9 1052360.4 437921.8 1175128.8 989443.2 961679.3 1145095.2 1459645.9 1059885.8 952085.3 975816.3 1176300.5 852445.8 788272.7 962818.6 935211.9 1195800.7 992474.1 1063361.2 1423668.3 1240858.7 659497.7 1026864.4 1792144.4 1388148.1 1331483.9 544798.2 464283.3 798166.7 852543.3 1304120 1294135.8 673810.6 809818.8 1127463.7 910893.6 969303.3 1448428.1 1389219.2 754903.7 1820539.4 1371313.9 1047679.5 948505.4 2035657.3 1003228 1121995 724842.6 1523157.2 1643258.6 1092233.7 1170203.3 704177.6 824547.1 965103.6 1363259.5 1341313.7 1322806.8 1425261.7 741134.2 1095217.2 1319876.8 1059897.5 780832 760495.8 338104.2 1294402.1 1395145.5 730266.6 1149132.9 1198397.5 395753.9 861958 1055377.5 692208.2 887563.9 815343.6 684395.4 1142515.5 1141372.3 1282473.9 1095959.3 1080355.1 1144811.7 1187394.5 1253474.2 797016.8 457949.4 793242.3 1231682.4 1205772.5 1707258 788000.2 1428850.7 1496950.5 1637145.8 709541.8 1323894.9 1349112.3 1164227.7 870753.5 632507.6 1126026.7 1260447.4 571321 1658245.5 1133825.9 1091310.2 1215544.5 1646761.2 508031.9 1499478.1 1564837.2 445655.7 1648494.2 999668 334579.7 1149181.5 665592.5 1409575.3 1260064.1 1408217.3 1662023.2 1186428.8 1013819.8 1475408.5 1890970.3 632262.5 915296.6 1098135.6 980867.6 795920.4 1063809.4 467559 1008689.2 966910.8 862717.1 891838.1 916339 1205994.5 737809.8 1132587.1 871351.9 718865.7 1003889.7 1303533.3 809542.8 467430.7 1267524.5 1208909.9 1545529.3 1009856.4 1370314.1 1148762.2 1598518.9 1114333.7 1125320.4 1243994.9 1282091.5 886827.5 1557274.1 616176.9 2038183.7 1013280.9 972114.2 1898699.5 1444193.7 1853382.1 1201299.9 1391819.1 997506.8 1086409.5 1663693.5 1236602.9 378.264_196.4 C08693 Karakoline;Aconitane-1814-triol 20-ethyl-16-methoxy-4-methyl- (1-alpha14-alpha16-beta)- M+H Unique NA 378.264 196.4 3 378.2892_26.4 15362663.4 8369418.5 0 5444065.4 14309466.6 13952687.3 14612278.2 16442187.7 15253048.2 13600936.7 10547007.2 15862850.1 17082632.9 17469338.6 15951576.8 16420998.9 16314818.8 15329292.6 14056875.2 16125312.8 14801560.2 15711697.5 15622083.3 13976828 16865389.8 2854232.5 0 14481081.3 15294429.2 11387630.8 15769452.6 15172709.1 12492423.7 17245086.5 15449841.1 13012327.8 14505223.5 18033575.7 16513261.2 15284366.7 15931626.9 16809451.5 15699667.9 15541154.7 14516251.5 14664789.8 17913985.8 16869227.5 4036673.1 3615555.3 5574637 4721592.6 0 0 14573039 14732206 14919935.8 16588128.2 15229450.7 15351648.8 15075616.3 12005996.1 15297387.5 17318561.4 15648167.6 14881549.5 14715108.7 15151654 15961852.3 16354003.7 12792148 14586861.9 15521363.7 16020463.2 0 0 12904208 15024031.3 15661792.6 15776182.1 12795077 13574345.4 9923911.9 17279777.9 14586265.6 14014162.4 15950412.7 15569193.9 16115910.4 16499081 14338496.5 16282793.5 17998902.7 15565837.6 17665249.4 14096041.2 11589646.7 0 0 2981282.3 4928853.3 2633690.7 0 15017351.5 12747408.8 15995085 16486455.9 15603476.4 14504441.2 13587245 14928848.7 15438665.4 15416877.6 14932607.3 13573886.2 18659333.2 12375959.7 12290771 14692806.6 15675750.7 17783652.3 13633210.7 17452504.1 0 14176290.9 13881594.5 10886502.7 17452743.4 16180118.5 16337329.7 17360694.6 13624408.4 15189040.3 13876618.2 18491669.9 14417106.8 15971590.9 10791001.9 14137899.8 13657786.8 16152723.3 16622414.6 15343578.5 17894463.3 15391627.9 12877709.1 1431585.4 0 5395704.8 4832553.7 10707467 1922947.2 15138114.1 15950444.7 13604474.1 14389033.8 17487933.5 15893436.5 17763071.2 15506657.7 17845287.5 15419596.3 14217889.6 17414705.4 12172973.2 13415280.2 15629789.3 16571241.5 12347488.7 16069922.6 16065342.2 18489229 14977933.5 3984759.9 0 13987733.2 13805230.4 15139076.7 16449207 13997889.2 13596380.8 13450473.6 17770554.2 15764793.5 14656381.4 18089066.1 13863420.7 17573740.9 15503318 16570654.6 14125000 16263523 13466008.3 16620097.1 14709754.3 17627628.1 6436405.1 0 4986688.2 6721117.5 0 0 16393990.1 13123361.1 15215087.7 20634322.8 14341550 17471425.7 17195704.9 12913210.8 16757626 16942417.2 11171854.9 16063924 14626459.1 16496928 11988924.4 16121097.8 17695743.2 14435735.1 15703518.7 14234414.3 0 0 11075852.3 12508671.7 10249453.8 13867227.2 18115329.7 13949959.1 16037077.4 13440678.1 16376396.3 17854565.7 3054283 15372524.8 16303003.4 12520497 7322065.2 14892552.3 17026799.4 15160930.3 16487426.3 0 0 3741980.7 14347714.1 378.2892_26.4 - - - - - 378.2892 26.4 4 378.3487_26.2 5136538.7 5096221.7 24707190.3 24625064.1 6603210 5812262.2 4144012.6 5585389.1 7061709.5 8923820 4043214.3 5888614.9 6688402.8 5641408.4 5121810.7 7658778.4 6061250.2 7675742.2 5633039.6 9711161.2 12044628 7926000.2 4239803.7 5661815.1 7001674.7 12151480.2 8744468.1 7924807.8 7686127.1 4568037.7 9565336.3 5890461.2 5347060.7 8699327.1 6101333.4 4179625.7 8373459.9 7046024 4746807.6 7052265.9 4804666.9 7534048.5 8830237.7 7254112.9 6602350 5273376.3 7965908.6 4770267.9 39253264.2 14363183 9812523.2 16565547.8 0 35048077.3 6266839.2 5016241.4 9076663.2 7807185.4 4603490.4 6842557.2 5887077.9 5684218.2 5173883.7 6678945.8 6235156.7 9814463.5 4013607.5 6633376.6 6623397.1 9327915.1 8337055.8 7784933.2 4473631.7 9552729 25475456.8 0 5361255.8 6060721.9 6815510.2 9052928.7 5961946.2 5042799.1 6797553.5 5828533.5 5434575.1 4153022.8 4961293.6 6122201.4 6536653.4 7558027.4 5851653.8 6663163.7 6104105.9 5953624.6 7575227.2 6240082.4 7799601.3 0 0 25542319.2 4628164.3 28467795.1 0 6041295.7 10919899.6 8069506.3 7915992.3 6513175.5 10302328.3 7509639.3 5103027.4 6129815.2 5943079.5 6913720.4 6686281.1 5601405.4 5251008.7 4871702.3 7506380.1 5693273.7 5043003.6 6787975.3 7569065.1 0 7415397.2 7532847.1 4325440.3 6002519.9 7600483.1 5525206.4 5203152.8 6184417.6 5466187.6 6700965.7 7176271.8 7911494.1 7933022.1 0 6956934 6854246.3 5399474.7 8055007.1 5571291.9 5356189.6 7933818.2 8240622.8 38080526.7 0 20043918.7 18277076.9 0 8004186.6 7429909.2 4188556.2 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27679876.5 34401729.8 10211499.5 11138246.9 41544125.8 42417740.9 30471332.1 35471415.1 33335837.2 51542085.7 41548982.4 34895228.4 47170868.3 31497673.6 25687593.8 42017000 31109669.7 32494645 60523844.7 29545212.8 14310066.2 58874629.5 33441906.6 36067377.7 22511388.7 7948526.4 7684432 7654442.5 4595782.8 6626477.7 8438251.2 68618143.4 35650290.2 37242749.8 37398416.4 19549945.4 53827796.3 45843382.5 58911270.1 42594087.3 37311169.9 34237237.4 42750812.2 25536972.2 36344214.7 45263632.9 34705736.6 29555751.7 46052587.6 42823836.5 40446940 6521426 31753545.9 25547323.9 64623274.4 36015747.2 40572672.6 37095745 41974588.2 25831273.3 29678473.3 33065589.4 25699807.1 49328478.9 46646113.4 0 44251936.5 33609440.1 37545078.4 25799849 31827620.1 29635821.2 34476811.3 70878074.3 13100313.4 12730764.4 931849.6 3394334.1 18014522 2395406.5 51721893.4 43600304.4 50527135 83045949.2 36120429.1 40052483.2 17195209.9 42502419.8 37107235.4 32849164.9 40759259.8 31707967.5 55642648.8 45125623.3 28103978.9 23937865.6 51009370.3 58546204.3 38768936.4 41472853.9 42113986 12523324.5 3522899.8 42506965.5 29456122.1 50271437.3 32119027.9 40488450.1 36305761.8 29212885.4 36411841.5 30324571.4 25661507.6 25379581.5 50822982.1 25810288.4 39335296.4 27997405.9 22620644.2 35045137.2 17417430.8 21891458.2 42335416.1 42495682.2 14495995.9 13186435.5 0 11872330.3 12299059.2 12882478.8 32888973.6 76555147 44151683.3 44757981.7 52608155.5 46775424.3 38210817.3 35199613.6 33610214 48065326.1 32304315.8 42890267 30653843.7 54165660.5 35509256.2 40006178 25302414 39200027.9 32017033 37841968.2 12868603.2 12424184.6 34045495.3 31951079.8 55689637.6 40589341.3 37002930.7 30505526.1 31915778.9 15729905.6 31073487.8 31445600.7 93801754 27016809.6 26813560.8 38492114.4 32210818.4 32002028.5 39039901.1 46549559.3 29209271.5 11224163.4 11751213.4 7479986.4 26888255.6 378.9256_60.9 C17098 Lanosol;23-Dibromo-45-dihydroxybenzyl alcohol M+2ACN+H Unique NA 378.9256 60.9 4 378.9578_69.2 736469.4 232774.9 0 0 0 0 1330094.3 0 0 1206316.6 0 1614622.4 0 0 0 0 0 1002137.4 1613953.4 0 1631000.2 1409137.5 0 0 1084061.1 0 271741.3 0 1413814.6 0 1061865.4 0 917105.8 1045728.7 0 1296280.3 1235866.8 0 0 0 0 1121195.8 0 966396.9 1045133.3 0 0 0 0 0 0 0 0 0 0 1083387.1 0 0 0 1055489.6 0 0 1030917.9 0 0 0 0 0 0 0 0 1165682.8 1018439.8 2233502.9 0 426974.6 883392.8 0 0 1146271 0 0 1492986.1 0 0 0 787626.5 868374.6 0 0 1171067.9 628972.2 1174468 0 591420.7 1328810.5 523356.4 0 0 0 0 0 0 0 1599625.1 1381123.7 0 0 1345470.5 1763650 0 0 1305908 1058048.4 0 1086674.4 1029266.5 0 0 912332.2 318095.2 0 0 0 1228352 0 0 0 0 758252.1 0 754980.8 1006046.7 0 0 0 726615.2 0 0 0 745055.8 979183 732773.2 0 492024.6 1240994.3 0 0 0 4230919.7 0 0 0 0 832881.8 0 0 0 0 0 1139232.5 891926.2 0 914769.8 0 0 863225.4 0 962512.2 0 0 973674.6 0 665166.2 646356.2 0 996272.8 1109050.2 0 0 0 0 812145.5 0 0 0 0 0 0 0 0 0 898766.3 873171.7 975525.6 0 0 0 0 4300487.7 0 0 0 0 1079358.2 0 0 842446.5 0 0 0 1051964.7 1017009.4 0 824034.6 1261161.9 0 0 1025307.1 0 766319.4 982361.6 0 0 819765 0 0 751685.3 0 0 0 0 0 928530.4 0 1226884.1 0 810418.1 0 0 0 836901.3 0 0 0 0 1488723 378.9578_69.2 C10934 26-Dichlorobenzamide;DCB 2M+H Unique NA 378.9578 69.2 4 379.1491_106.3 1435048.9 0 0 0 1389787.9 694901.4 657643.9 545987.3 611762.2 666003.8 696381.2 756831.1 942725.3 723525.3 547400.5 595900.8 742915.1 699905.5 530961.5 784850.3 699784.7 757662.8 845006.6 742397.8 765531.6 0 0 797488.5 1073628.1 717815.6 738156 849648.4 470505.6 648024.3 835967.4 598013.2 608451.8 789598 564114.9 717376.4 1050961.8 456068.4 747838.5 1497499 1436874.6 1423042.8 1757969.5 1592058.4 439489.5 0 1297564.6 0 0 0 869869.3 1054632.4 760426.6 865788.9 1439463 1223881.2 1053474.1 1134620.1 1506127.1 970272.2 1107970.7 1302661.5 860424 1086025.3 1489230.4 1399014.4 725514.1 870147.1 849852.2 1153611.7 0 0 837860 1338519 993553 1183229.4 933139.4 1526855.6 1932308.7 742839.4 1003452.3 769009.9 713571.7 749096 739868.6 616397.7 735613.8 566439.8 529971.2 748971.9 776647.2 628293.3 718333.3 0 0 0 0 0 0 531870.2 1444637.3 1043087.9 1306462.8 1109776.6 1316036 1270452.9 1302066.6 1286798.2 1178744.6 980362.7 1050117.5 853583.3 617009 481490.7 630551.1 679711.7 503735.3 600314.9 639160.5 0 638356.8 698507.8 1571067.4 831281.7 539495.8 628048.2 727500.9 599271.6 999389.2 547997.5 700346.2 0 414473.8 0 399849.2 947206 598775.8 389567 659702.5 444350.8 771021.6 931893.7 0 0 0 0 0 155604.1 0 523154.8 2264246.2 0 850517.3 777264.7 954862.6 1248142.7 844908.3 926296.8 862945.5 648579 743909.4 930611 771884.1 901150.4 0 1044730.7 981587.9 994468.8 761614.2 0 0 1017784.8 987818.8 951786.3 576078.5 1172739.7 903478 726802.5 485688.8 761978.8 452909.2 682663.2 730034.5 671372.4 867056.2 874512.1 659602.6 856501.8 799163.9 366605.8 470025.8 502193.6 0 0 0 0 0 0 904750 489385.1 868678.8 572339.5 1261113.4 1175172 855257.5 1195708 1145887.2 1310818.3 1073719.1 1343059.1 1179989.9 1435263.8 1016687.7 244921.6 813445.8 769166.1 1014755.7 809958.3 0 0 852145.8 876603.3 960075.8 962089.7 576935.8 801731.7 727791.4 629000.3 514818.4 587195.8 0 668487.4 576320.8 675390.8 557003.8 661747.4 503123.3 349025.5 694768.1 0 0 0 0 379.1491_106.3 C00255;C01512;C07384;C11661 Riboflavin;Lactoflavin;78-Dimethyl-10-ribitylisoalloxazine;Vitamin B2;Loganate;Loganic acid;Propiomazine hydrochloride;Largon;7-Epiloganic acid M_[+3];M_[+3];M_[+3];M_[+3] Multiple InChIKey=AUNGANRZJHBGPY-SCRDCRAPSA-N;NA;NA;NA 379.1491 106.3 2;2;2;2 379.1649_65.7 0 0 0 0 2166987.4 0 733399.3 852076.2 340293.4 0 769703.8 4466984.1 0 686964 1957232.5 264562 0 0 0 0 0 372693.5 1445970.1 2538644.3 0 0 0 325224.6 0 0 1557463 0 0 3379810.7 0 1609821 2108137.5 0 993083.5 0 0 1386296.7 1221625.6 0 2814881.4 3147032.1 0 0 0 0 0 0 0 0 331621.3 0 3780074.3 0 303800.5 812965.2 0 897387.9 1095250.9 2391553.4 0 0 0 2757307 0 474524.4 0 0 0 0 0 0 0 2872771 0 0 0 0 0 2088664.4 2876739.8 314052.8 0 0 0 1800942.3 0 0 0 1531467.9 354490.4 824008.1 0 0 0 0 0 0 0 2965170 0 834099.2 0 0 0 302843.5 0 4053710 0 818446.9 0 1887795.8 0 842820.1 0 0 1938338.6 555404 1354841.4 0 408720.1 0 0 2184877.3 806699.2 3094517.8 456515.4 0 0 0 0 1770334 1077249.1 0 2583581.9 2561704.9 2782678.4 0 1173146.3 3742395.5 0 0 0 0 0 0 0 0 2209633.9 739314.2 0 469681.4 811293.1 1838140.8 0 0 0 0 2942336.8 0 0 0 0 0 3605054.2 616612.8 2550183.6 2382304.6 723516.8 0 0 2860610.5 0 244864 0 0 0 0 140165.5 0 1814412.9 0 2344332.5 2742070.5 2081102.1 0 2004264.2 1811735.1 0 2539193.3 0 1795325.9 0 0 0 0 0 0 0 653210.8 791246.6 2137220 0 769165.3 2352832 0 0 4110953.4 0 2006395.1 547974.1 0 0 751193.8 0 0 0 0 0 0 578254.8 0 0 4493949.8 933250.8 0 0 0 3455485.1 2031361.1 0 0 0 1101817.9 0 1098276.7 2199613.1 540422.6 1698673.4 0 0 0 0 379.1649_65.7 C01007 Reduced riboflavin M+H Unique InChIKey=ATANIONNQLTUND-CKYFFXLPSA-N 379.1649 65.7 3 379.2034_67.9 0 5853359 3484984.6 3933129.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1327696.1 380926.4 0 0 0 0 3483383.3 3683700.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2418999.6 3174783.6 6754198.5 8362239.6 5348348.5 5358192.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1756351.4 0 359803.5 0 0 0 4900638.3 4421793.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2849787.2 2601965 6339508.7 6128658.7 3302451.7 2626092.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3168140.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4742758.3 5214872.6 10182329.3 6320745.8 5790935.4 846330.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4842258.7 440973 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4396938.9 3730330.2 5090224.6 7431242.2 3346584.9 2829684.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4586100.9 4751506.7 0 0 0 354191.1 0 5048980.8 0 0 0 0 325394 0 0 0 0 0 0 0 0 2127579.9 2445945.3 4372178.2 0 379.2034_67.9 C14923 12alpha-(Chloromethyl)-12-hydroxy-pregn-4-ene-320-dione M+H Unique NA 379.2034 67.9 3 379.2824_25.8 17985912.4 0 0 0 3117965.8 5000289.9 4577050.4 8691794.6 4012897.7 6971286.1 0 6297531.7 4351924.5 5554674.1 7265412.1 3473418.2 2196365.7 5715411.1 5718197.9 14497214.8 11681877.4 3781712.2 3019498.1 3721534.8 5079207.5 0 0 5711849.2 3937888.7 1566900.8 4596071.2 6947918.6 0 9716312.1 5836641.8 0 5081300 6500031.7 4021897.4 2774995.6 2804497.2 5011979.5 7964933.6 5217070.6 4010505.7 4396743.9 5812106.5 3797190 0 0 0 0 0 0 3234796.5 2392223.1 3370095.8 4554935.4 4459922.8 5307243.8 7641671 5620457.4 3106872.6 7648061.9 5442481.9 5382566.4 4731771.3 4545716.4 5207824.2 3254685.3 9302713.5 6042598 3557628.4 4131049.2 0 0 2680099.7 4529098.4 7994789.9 13034935.7 5433014 10041963 5932822 4742206.3 3219137.3 3769344.5 4337250.9 4687937.2 4638367.7 3057472.4 3410605.9 5794041 2735562.6 2474784.9 5930419.6 8814285.1 23208367.7 0 0 0 0 0 0 3960819.7 17216798.1 9137586.2 3764999.1 7197367.5 5996825 6408507.3 4563926 4145033.3 4469504.5 3235562 4295624.7 4093753.1 6211527.6 3814349.6 9982467.6 4656924.4 4623033.8 5053568.2 4603244.1 0 4790854.9 24010826.4 2492354.9 4084470.1 3554385.6 6186167.1 5772471.5 4460439.3 3339691.5 4812520.3 6871586.9 4171209.2 4296929.9 6735882.7 3674086.1 5922478 4095394 4661844.3 3759207.3 3117694.9 4723785.3 15653176.4 0 0 0 0 0 0 8127152.3 4392367.7 0 2382459.2 3429227.5 2243526.1 4286753 6329572.7 2738124.8 4260857.8 3207987.4 7069369.9 4372874.5 3716740.5 6811162.7 10309516.9 13235564.5 2304092.6 5146085.5 5307007.1 4519218.9 0 0 3619736.1 6398606 5844287.8 7428614.2 3142141.9 6386134.5 5251395.6 5987519.9 3206564.4 8081359.2 2779613.7 6663238 5065363.3 3342051.9 4616969.6 3354594.9 3596542.7 12753472.5 11550456.3 9096071.1 4269772 0 0 0 0 0 0 3673297.8 4686191.9 4462021.7 3952753 3926861.8 4589226.7 2657919.4 3566658.6 4895945.1 5770225.8 2557974.9 3014196.3 7021331.7 3057433.2 4775755 3498803.9 4382698.5 4589675.3 5210839 5364531.9 0 0 3931282.3 9499695.5 3602191.1 7430941.2 4235817.3 20890834.6 4109449.9 18055714.1 4278869.5 3551837.1 5587872.5 3766164.2 3375148.7 9668272.6 3707275.5 4512772.2 4166776.3 5469225.4 3559761.8 0 0 0 11942341 379.2824_25.8 C13856;C13857 2-Arachidonoylglycerol;2-Arachidonoyl-sn-glycerol;2-AG;1-Arachidonoylglycerol;1-Arachidonoyl-sn-glycerol M+H;M+H Multiple InChIKey=RCRCTBLIHCHWDZ-DOFZRALJSA-N;NA 379.2824 25.8 3;3 379.2927_24.7 0 0 0 0 0 0 2313087.7 0 1608998.6 0 0 1730920.3 1890599.4 1596186.6 1906307 3427359.6 4938919.6 2447742.5 0 0 0 0 2870795.6 0 2764726.7 0 0 0 1996931.2 0 2726975.5 7596418.8 0 0 0 0 0 3357504.7 9592916.1 1131126.7 1597799.1 2047745.4 4737894.2 0 0 1561755.9 0 2048577.4 0 0 0 0 0 0 4836731.2 2476104.5 4627384.5 0 0 3088276.3 745155.6 0 3727544.9 3984118.2 3034877 2327672.4 2914027.3 0 11154133.9 5277354.2 0 0 1522801.6 3828037.2 0 0 3267907.4 1185305 0 0 2583465.9 0 0 1447145.7 2000143.6 2434806.1 733062.8 2823900.1 1376196.1 3731453.3 4072544.8 0 1305625.2 3177647.2 1561919.7 0 0 0 0 0 0 0 0 2003063 0 0 2713148.9 0 0 0 5053329.5 0 2880594.2 4053818.7 0 2116994.5 0 0 0 0 2869272.8 0 2192420.5 0 9594287 0 5606667.2 273180.5 2926258 0 1602203.9 0 4679681.7 3088608.4 1008859.9 2980101.5 1392747.1 0 6514835.4 0 2121782.8 969598.8 1725916.7 2819481.7 1530686.8 0 0 0 0 0 0 0 0 0 3359652.4 5200855.6 2754310.9 3258403.5 866935 3997881.6 2933755.4 0 1304072.9 0 0 0 0 0 0 1461169.7 5026614.6 2295181.1 1652998.1 0 0 0 0 2303104.7 4795964.1 2587697.8 0 351090.9 2499838.3 6310051.4 5045627.6 4761727.7 514294.6 589010.2 722775.3 3126819.2 3518050.1 4176263.9 0 2065273.7 1085344.7 6275431.9 0 0 0 0 0 0 0 0 1737907.9 2665093.2 0 0 3605433.9 0 0 1246525.9 4234366.8 1401543.1 0 1873407.8 0 1692210.6 0 3466657.4 0 6337746.4 0 0 0 0 3934389.1 0 3397040.5 0 3997756.9 0 10789719.3 1365723.9 0 2445977.3 2116494.3 0 1177109 2959160.4 1396972 1731661 3280871.3 0 0 0 0 379.2927_24.7 - - - - - 379.2927 24.7 4 379.8485_52.4 9574404.1 2845511.6 4306835.9 2111339.4 7508663.5 1035008.4 5099591.2 0 755310.4 417419.2 1987812.2 559331.6 3866857.7 588011.2 8740190.6 0 0 1799188.2 5948572.9 0 0 0 2870064.8 1240392.7 0 3860368.2 3005266.5 2146559.3 11627888.6 4458528.5 0 0 1893225.2 0 3110100.9 0 920649.8 751426.8 0 1230368.5 534542.1 0 5506091.8 5638220.5 2515238 3661877.5 2075014.3 1683085.3 1323414.8 2855262.4 2365512.9 2189569.3 1603849.8 1770339.5 1003694.1 4137857.2 1395779.7 2505376.5 6464907.9 2976650 6894969 2287833.5 1671846.9 2187363.4 2939947.2 4142790.4 5983154.6 2247683.3 2480402.9 1437619.9 1593007.4 1081910.8 1940867.9 5253172 1458695.5 1501962.6 3586759.7 5574481.8 1247144 1243509.9 5261399.1 3739961.2 1083295.1 12607806.1 1913671.2 2221233.6 2252541.9 12909420.1 2740384.5 1979460.4 4975259.8 2430581 1593649.2 2237702.9 1102441.4 1193286.5 10326971 3902604.3 3157402.2 1657282.5 6131254.9 3087641.2 1809481.6 9068024.8 4462924.3 2205953 1163786.7 2205802.5 1344573.5 3649613 2967262.1 750649.3 4044742.8 5361971.8 1107484.8 3239483.4 13659503.5 2164220.6 1956267.2 2558851 3009519.6 1169888.4 861789.7 2980058.7 2881019.2 8011633.8 0 1712571.2 1257652.6 2993383.4 1577490.7 5238005.2 1983047.7 2347331.6 985938.6 2637036.5 565330.6 0 3816722.1 2861335.9 4299331.5 1674817.3 1253882.5 1872771.1 2119889.4 11043430.2 2801814.4 3311928.4 2109049.6 2096159.7 3325936.8 10538409.6 4139375.2 0 2393243.4 0 429083.6 4341353.6 996198.1 2788940.6 4076061.4 2266083.5 5284552.5 2027431 5852003.5 9049535.4 6681161.2 5870781.6 2567077.8 2234370 4637263.1 828976.2 10593987.9 1387845.5 0 931745 2550818.5 2209370.6 0 4073925.9 1048397.4 743567.6 270602.1 1866904.2 797063.1 5520252.2 7439702.1 3563627.2 3509376.5 463715.2 5441447.2 4287880.4 4951363.6 3141216.3 0 1183185.9 1308936.5 1344795 110068.8 970101.8 1670991.1 1617126.8 10065580.7 1280076.5 1503136.5 2481230.9 2937251.6 14116914.7 1980457.3 2715838.6 5060807.9 2576728.7 1454634.8 5569373.6 2930620 2120066.8 10443640.9 5579856.6 1594104.9 5536099.4 1284762.5 6793286.1 1170434.8 1774862.5 4731150.9 2479411.7 4284410.3 2589099.2 1295674.8 2698998.6 2817001.5 1670439.9 3874304.3 2554170.7 0 1126521.1 3427448.1 1212349.8 1926368.2 1792509.5 3874553.3 5270416.2 1193804 1060953.4 1316426.9 1532816.4 1202713 379.8485_52.4 - - - - - 379.8485 52.4 4 379.9167_18.8 0 0 0 0 0 73172.6 0 0 156585.7 0 0 137687.5 149956.1 180238.3 0 0 223937 181414.4 181589 0 0 1968841 0 1635814.6 0 151905.6 169141 171231.9 248413.8 197430.8 130860.4 0 228524.5 228896.5 209929.1 0 250818.5 239471.6 0 0 0 0 0 0 0 0 190420.8 134256.2 0 0 0 0 0 0 0 0 59921.7 0 0 0 94038.7 0 0 0 0 0 0 0 0 0 79900.8 94050.4 0 0 0 0 0 0 0 86325.1 74214.4 0 88989.6 0 0 0 1619442.9 0 0 1418854.9 0 61774 0 99882.6 138441.5 0 89990.3 1178365.6 0 0 0 102714 0 0 0 191883.7 0 173830.6 0 0 134686.7 449598.5 0 619627.2 2950520.6 188605.8 212345.4 177122.4 189579.3 186587.3 206144.1 0 196726.1 173308.7 0 200427.8 168239.4 204298.7 130283.8 0 218285.6 210719.2 202121.7 0 225782 215188.1 185348.9 192098.9 0 0 0 229319.8 0 0 221864.6 0 167831 0 0 0 90007.4 69870.5 80772.2 0 0 0 117812.3 60095.8 0 81934.5 135614.5 0 0 0 0 152690.6 143169.9 156742.6 0 0 0 0 163608.5 897980.6 1120386.4 156468.4 1738551.5 0 173065.8 150535.3 146798.5 0 0 0 0 173676.3 0 180754.4 158612.6 1106730.1 0 0 180098.7 212152.9 2243551.9 197998 145773.8 173613.1 165292.1 171813.6 176072.6 183107.2 0 266998 260241 0 253176.3 0 0 0 107280 0 120292.8 0 108024.7 0 118206 0 0 0 0 145216.2 847269.8 0 0 0 115010.7 140166.4 0 140855.1 0 2197377.3 0 141819.5 279595.2 77698.3 169209.7 147311 0 0 0 0 0 115437.5 1673309.9 96048.6 170291 379.9167_18.8 - - - - - 379.9167 18.8 4 379.9285_60.4 1030982.9 0 0 0 2669621.5 6566071.8 4453360.8 3679477.5 4333892.8 3222962.6 4107641 4157879.4 2634403.9 3347340.1 3856892.7 4490826.1 3885561.7 3479580.9 3194425.4 3127925 2842432 4725541.4 4383577.8 4467287.2 3014353.2 0 0 3064036.7 4577126.9 4160533.9 4159974.7 5451233 2967532.4 3397716.8 3948355.1 3677970.5 3206928.9 3501588 3471802.9 3654109.7 3119323.2 4299552.7 2272392.1 2652474.5 2953064.6 3807250.2 1511162.5 1883629.1 0 0 0 0 2159233.8 0 2126616.6 3149505.6 3015923.7 2533574 5248147.9 4682107.1 3370119.9 5164923.2 5346346.8 4233182 4846323.8 3819496.6 2615708.6 3909821 3174557.7 3030922.7 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1801020.8 3705709.1 2625736.4 3536735.2 3279835.7 2403925.2 3302310.4 1527520.7 2181138.8 5724318.7 3927525 2164968.3 0 0 0 0 0 3258138.4 6564874.1 7196920.7 4739234.9 4394761.5 4035833.5 4241770.7 3758718.8 3886390.8 4214596.3 2737811.7 3286886.6 2499231.2 3846103.4 2984633.9 3286277.5 3071893.7 3242622.1 2989246.4 3598955.8 0 0 2769610.6 2260950.3 4182321.6 3979395.2 3575081.3 2952744 3112355.6 0 2817010.5 2896580.4 0 2327031.1 3331968.1 4027836.6 2799582.6 2717938.2 3449203.6 3313709.8 3209251.9 0 0 0 1959322.4 379.9285_60.4 - - - - - 379.9285 60.4 4 379.9916_70.8 0 191265.5 47970.9 154383.4 1270060.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271729.1 126461.6 0 0 0 425416.6 0 0 0 0 0 0 0 573394.1 1415293.6 0 0 0 0 0 0 0 0 0 119989 0 673586.8 0 10059.9 774158.6 0 881661.4 1231047.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2534883.7 18112.8 42250.9 17729.3 0 0 0 0 0 279071.7 0 0 0 0 0 0 0 0 0 0 705065.9 0 0 0 0 0 147335 70498.9 39220.4 294965.4 0 2518530.7 1488950.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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3514115 3212030.3 6490663.4 3742485.8 2237600.2 1794576.6 4117056 3072366 7257876.7 4564351.7 1649071.3 4267959.3 3496984.9 1540679.3 263985.4 2328177 3619627 3164216 2264420 1437440.3 4855678.4 3866439.2 1834165.1 6402491.4 3433787.1 0 1010869.9 8354599.3 1695434.4 10761834.5 4489506.1 3039626.5 1076253.2 2281160 3210496.1 6045294.3 5074326.6 1638204.4 2453866.5 3712478.8 1192508.1 934058.2 1829459 4560595.2 2212725.8 3164219.1 2342560.3 2631082.6 0 4127481.2 3245110.5 4223997.1 4707909.6 4060008 5981698.7 3416403.1 8079494.9 4123937.4 4183655.7 7660329.1 2783359.8 4343721.5 5945259 2159682.8 183902 1054895 9337912.5 3618216.2 2278203.3 3586274.4 5329351.3 251726.6 1836521.5 4094614.4 5872247.7 2525435.5 4128280.5 5129286.7 1913215.5 2496118.4 4073982.1 3445880 4722862.1 816216.2 620766.7 4194114.3 1235891.7 3964188.5 0 171875.3 0 3781355.2 1617937.5 2183958.4 3486787.4 3284437 4454813.5 1169213.5 873641.7 3088491.5 1397275.2 380.0031_66.9 - - - - - 380.0031 66.9 4 380.2585_36.6 5587836.2 11731237.1 7417195.9 8803981.5 7962596.8 4976097.9 4319719.6 5529801.4 6051659.8 8671029.9 2391233.2 4964531.7 8310019.9 2485061.3 3623717.6 6285817.2 5537853.1 6066722 2071864 9225409.5 8686556 3332161.4 6013874.1 2079721.7 11677031.5 36847449.2 5170331.9 1684215.7 4986513.8 1709547.9 7012236.5 9208540.8 6397561.9 2202629.7 1697720.9 5492629.5 3701071.2 2764206.4 2225194.5 5815393.9 7709835.8 5890186 8786211.5 10780795.7 14052453.8 7160946.9 8686917.2 5883200.2 8523350.2 8940255.4 6942050.9 8024470.4 5877118 0 5023268.9 4926276.2 5030846.8 8104386.2 6740189.6 5627678 4220416.3 2985163.1 5059320.8 3645624 2364023.5 5859239.6 4238622.9 4566308.5 9446216.7 6180751.2 3062701.2 0 9556534.1 7402245.7 38842686.3 0 6356202 8152446.2 4192430.2 7283658.6 4524433.5 6320387.3 6367089.7 8536542.9 3535834.4 3092841.5 7541429.9 4168084.5 5963392.6 6255518.9 4486972.6 3778615.2 9522935.4 6477924.9 5611652.2 5197488.9 6200807.4 0 4536076 7666391.6 11804739 0 2386356.5 1550940.8 2309386.1 1532368.9 3961122 17729465.8 7221995.5 3345851.5 1951467.3 9366839.7 6559605.4 9436248.4 8070916.7 4017375.1 4649894.4 3902835.2 13120499.3 3790496.3 2394317.3 6367965.4 0 0 5590364.1 11213746.7 5902943 10344751.6 1536322.6 3455980.6 4430719.3 6873314.1 6154714.2 8079005.4 6782454.3 0 2992894.9 1471295.9 3276103 9717456.6 6980898.6 14692094.1 7554830.8 3522660.9 8004229.4 12034265.2 9504763.9 10197247.8 13743311.8 10801463.6 7482800.3 0 0 0 1910644.2 2801733.3 6463838.7 3174084.9 2616414.4 8735464.6 2684030.3 12204994.6 3119605.2 7172952.4 0 3107982.7 9988560.6 18930631.4 5073481.1 1014556.1 7115637.5 5640375.9 0 7596701.3 0 4147362.7 5449947.7 3142194.5 6672376.3 3218753.2 7530642.6 4336512.1 10554018.6 7305123 11745776.6 5590276.4 2360524.4 0 7896915.5 9899919.2 13589117.6 9425210.5 10792781.1 24926269.6 4521199.3 6978845.3 0 0 6770583.8 4284326.1 4734537.6 2319099.2 10134184.8 10077426.6 105346.8 6137035.3 9711208.5 7440676.2 4789883.4 1906768.5 14365906.3 15101154.8 7461366.3 5680317 0 5160910.3 9015165.4 3473209.3 1709940.1 2066783.5 21117131.2 10519314.6 0 0 5163181.8 7895382.1 2189937.3 6218903.2 6180684.6 9867322.2 6630712.6 11376232.6 3264798.4 3537764.1 0 5043621.6 1978194.2 1690429.1 2306136.9 13702850.3 655878 6062030.9 19485789.5 3591091.1 0 4786816.2 7025147.5 380.2585_36.6 C06124 Sphingosine 1-phosphate;Sphing-4-enine 1-phosphate;S1P M+H Unique InChIKey=DUYSYHSSBDVJSM-CCEZHUSRSA-N 380.2585 36.6 3 380.2795_24.8 0 7472484.9 0 0 0 749716.9 0 1086353.4 2391922.3 0 5076802.7 1072363.9 432455.6 0 0 610795.6 0 0 3769184.3 0 0 1130269.4 626758.4 4797301.9 0 0 2414582.5 0 0 6022916.9 0 0 5993033.2 0 0 5445117.1 5340006.2 0 0 0 0 1413182 0 0 0 0 0 0 0 0 8926120.4 7075634.6 0 0 0 0 0 0 0 0 0 3564378.6 0 0 0 0 0 0 0 0 2981082.2 0 0 0 0 0 0 0 0 0 59119.7 0 0 0 198650.4 0 0 0 0 0 0 1581897.7 0 0 0 0 0 0 3641242.9 5440572.3 6879196.7 0 0 0 0 0 0 0 0 0 0 0 0 0 4547138.3 0 3063796.2 3478217.4 0 0 0 5914184.1 0 0 0 0 0 0 2630073.8 0 0 637522.3 0 0 0 1999640.5 0 0 1430442.6 0 0 0 0 0 0 0 0 0 7580862.8 6917308.8 11674737.4 0 727480.3 2971210.4 0 0 0 0 0 0 0 0 1876436.4 0 3712106.1 0 0 0 2172667 0 0 0 0 0 0 2718073.1 2982719 0 0 2545257.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5899951.4 8220673 0 0 0 0 0 0 0 0 0 2150970.7 0 0 3381325.9 0 0 0 0 0 0 0 0 0 0 0 0 0 5675078.5 0 1273632 0 0 0 432695.6 0 536826.9 0 839111.9 0 5280012 0 0 0 0 0 0 7205162.6 0 380.2795_24.8 - - - - - 380.2795 24.8 4 380.2855_24.6 2498993.1 0 0 0 0 0 0 1008858.4 0 0 0 1674560.3 1031473.4 0 1893332.1 0 1300347.6 0 0 0 0 1202529.5 647454 0 0 0 0 0 6269893.6 0 0 0 0 0 1445682.8 0 921056.8 617220.9 1869445 0 0 2349171.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247671.4 3261363.5 822365.1 299910.8 909061.1 0 0 0 0 0 5105384.3 0 0 0 0 0 0 0 2609644.9 2176515.5 443214.1 1410280.7 0 0 0 490575.7 0 1022262.3 0 0 0 3347682.6 0 0 0 2798009.6 2878338 0 0 0 0 0 0 3422072.1 4182108.8 2235539 0 1134678.5 1052141.6 3448495.6 0 0 0 0 0 1050492.7 3137702.8 0 2571522.1 0 0 0 0 0 0 5655947.9 0 0 0 0 1181297.1 0 0 0 1768338.8 331624.6 1088438.5 1731661 0 0 0 0 0 0 0 4121829.5 0 0 0 0 0 0 863008.3 0 0 268731.3 0 0 767244.9 0 0 1435749.8 0 0 0 0 0 0 2851600.5 145138.8 0 0 0 0 0 0 3441841.3 1136260.5 0 0 0 1592615.8 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 967344.5 0 0 935035.9 0 0 256985.3 1353747.5 0 1382043.9 0 4654374.2 0 4157091 1880494.9 0 0 0 0 722961.9 0 0 0 675275.9 0 0 0 0 0 380.2855_24.6 C13877 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine M+ACN+2H Unique NA 380.2855 24.6 4 380.335_21.7 391633.6 5153509.6 330875.2 0 1840849.8 1059508.7 1486610.4 1014271.8 1475866.5 437055.1 5237849.9 1814208 477685.1 3024524.5 1323654.5 1463935.7 278666.4 4628516.1 6058841.6 0 2774873.6 442370.1 422150.4 4264809.6 921819.9 6758878.6 0 704799.3 390962.6 3750526.6 984509 3370662.4 7168784.8 742717.6 2817687.3 5418040.3 2698718.2 353754.5 310982.5 2187067.5 2102839.9 6405123.4 856073.6 1047594.8 750378.5 624507.2 3204988.1 2402056.2 348569.8 0 2919622.5 5050994.1 165554.2 0 7796249.5 7642210.1 238634.8 246242 3744415.8 1851378.3 6727701.6 1272824.5 4460175.4 4286205.7 887683.9 2904013.5 867954.2 302960.5 2342756.6 1342758.1 2448802.4 3322545.9 1026004.3 1442809.7 0 0 4208052.2 856564.1 827522.4 1786043.8 209795.8 2890937.1 4295083.9 554766.2 848458 749590.4 3341660.2 433839.7 1109316.9 2730042.5 1044428 3487568.5 778567.7 2065919.3 466521.9 575751.9 2914250 196886.3 0 1561892.1 6766251.9 1511 1496703 523258.9 2731108.3 174803.1 611439.2 337200.4 3233823.6 1693481 717657.1 4694844.9 934408.9 2354833.5 5422768.1 1171263.9 2139108.1 5563627.3 1739566.8 3301551.8 7137723.7 2217144.2 0 12591 4579192.1 2503953.6 1561249.4 233404.6 1214271.1 1749087.9 1291787.2 2366326.2 1417829.9 6921666.3 2512363.5 185235.2 123456.3 130061 6528471.6 2403387.9 878917.8 1560488.6 2654449.4 174738.9 1059834.1 1836059.5 2236432 3476532.5 2289089.6 6247881 0 2467.5 1807796.9 193676.6 106379.6 2564002.1 3863162.9 2593593.4 425280.2 6946774.7 3425293.3 1770789.2 1607560.5 1628846.7 4076432.8 1490183.9 1330822.6 5413325.7 1331015.8 1382969.2 4613956.6 109896 483187.1 150253.4 1995083.2 1373565.9 2582094.1 739600.8 1902937.6 253902.8 4701578.3 3263455.9 4586097.9 182235.7 4501788.2 1694547.8 560962.6 3651926.7 1241815 2327084.3 6685762 1517109.1 634803.3 6970050.2 2839272.4 425468 56362.2 26975 4494364.1 2471939.3 2064425.4 229269.8 375257.8 6085830.9 1111057.9 2115804.1 4440890.8 1047374.1 806524.2 2182808.3 1627037 1882467.8 1941204.3 2175157.4 4563763 670496.2 3942843.7 1597945 794290.5 1000679.7 828779.6 918205.7 186754.3 0 1067116.9 5983913.4 5701236.7 1080455.3 1365769.4 1246292.3 2615465.6 7476805.8 476055.1 1876903.3 1591749.5 2096894.2 1549941.7 6879044.8 4162000.2 0 3500002 1124113.7 229900.9 180165.1 0 6805422.5 241907.6 380.335_21.7 C06543 Solanidine M+H-H2O Unique InChIKey=JVKYZPBMZPJNAJ-OQFNDJACSA-N 380.335 21.7 4 380.3885_23.1 0 0 2851884.2 0 111300.8 0 0 0 0 231926.3 0 178722.5 172106.4 306062.7 0 352203 147786.2 0 159596.2 188125.5 149209.9 227276.2 154591.7 0 175638.2 0 0 0 261924.3 0 267447.7 148275.2 0 0 0 0 0 182880.5 173301.5 0 160183.3 167642.9 0 0 185829.9 174864.9 193063.3 267119.3 0 0 0 93748.3 0 0 0 0 162733.1 115567.8 133004.1 0 0 244145.3 0 174374.4 304712.7 161690.6 285183.8 159504.7 157252.7 0 221847.6 994745.6 134740.5 146656.2 2761085.6 0 0 194957.2 113951.1 98219.7 535972.7 0 0 115362.3 91430.5 52180.5 0 106533.3 0 0 367746.5 172991.3 121856.2 141143.9 130841 114607.5 0 0 0 0 0 0 0 178182.8 154398.2 0 0 0 120437.5 0 0 280692.6 0 143241.7 0 0 0 0 0 152551.7 0 43265.4 0 0 79998.3 0 0 178900.5 332268.8 0 0 0 48101.1 197176.8 172313.7 300436.6 227343.2 0 0 0 0 0 0 1184020.1 0 0 0 0 0 0 0 0 168790.5 351661 196030.9 118050.5 71484.7 0 0 0 111888.6 0 0 0 0 168152.4 0 143638.1 0 83416.5 113406.9 142962.5 0 0 0 0 107733.6 100784.9 0 297137.1 0 2373636.9 0 0 0 164162.4 0 0 83602.1 1664662.1 0 0 60116.2 80313 0 0 110165.3 685342.5 0 671235.5 0 0 139291.1 0 0 156243.2 0 148248.1 2506297.6 144462.7 0 0 0 441974.4 0 129314.6 0 169937.5 0 0 116974 125360.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135184.8 221403 0 0 0 306496.2 380.3885_23.1 - - - - - 380.3885 23.1 4 380.6407_52.2 2985881.9 0 0 0 2410990.7 3879250.2 2057351.1 2804445.1 2915051.8 2502144.2 2241557 2160859.6 2201027.2 2755793.4 2352587.9 3022819.9 2505314.8 2596045.8 14952426.7 1974860.1 1866391.4 1950933.6 9711671.6 3142737 2143183.6 0 0 0 1977571 3388145.5 2460645.7 8132745.1 2735576 9205676.7 2855317.3 4883815.5 2227002.7 2151776.9 2262682.9 2480212 2021745.4 5336534.8 2038992.4 2370600.8 2297629.9 2111788 4720271.4 1894256.2 0 0 0 0 0 0 2053293.2 2924614.1 3093658.4 2759068.9 2228363.3 2747731.3 3998812.1 5447390 1634555.7 1089364.4 2363508.6 2876046.5 1710538.9 2515837.4 3799278.4 3412280.1 2454572.5 4318065.7 1783157.9 2456922.7 0 0 3292640 15343445.8 1618116.9 2026552.8 2055170.9 3172133.1 4910267.3 2508661.2 2562697.7 2171250 2476161 3410835.7 6074526.4 1948363.4 4820239.7 2131628.6 1223187 1723160.8 2123863.4 2390980.6 2412753.1 0 0 0 0 0 0 2141072.8 2013805.8 1967372 2654143.3 2359009.5 2757180.5 2957655.6 3650441.8 2514733.7 2368419.3 7919039.2 12412474.9 1798688 2465631.5 2421296.5 2540453.5 3497230.1 2524058.1 2673780.1 1880971 0 2344846.7 2420693.2 0 2169702 3613766.9 7185697.8 1592082.7 1871638.3 2214541.1 2638320.6 1671244.8 7116316.1 2017035.7 0 1942240.9 2484558.9 12307961.3 1860854 2283001.9 1606771.8 1849884.7 2051238 0 0 0 0 0 0 1371738.4 2275393.7 0 2427593.8 2189184.7 1799521 1439488.4 4517756.3 3246683.2 2698308.3 8221114.3 2189918.6 2471179.1 2176238.2 6291377 1999531.2 2097426.6 1352399.8 2095107 3730048.3 4545357 0 0 1582920.6 633499 2707021.9 3511762.3 1060571.4 1595963.2 2323063.2 3250849.4 10846776.8 3699566.8 2119977.9 2875074.6 3752079.1 3360182.4 715757.1 3676427.7 2753736.6 0 3081119.7 4575452.8 5642806.2 0 0 0 0 0 0 2931866.9 2591506.5 1613921.2 6534671.1 2920361.6 2773759.4 0 1271775.9 1676171 1997971.2 1313864.8 2262258.2 1678112.4 6581805.5 1958869.6 1927714 1601521.1 1880474.4 3045904.2 5825460.7 0 0 1965791.3 2451553.4 2105609.7 2141482 3850478.8 2739566.5 1664786.2 0 2686825.2 1815726.2 0 2779191.6 0 2080050.5 9206881.5 2104356.5 14003002.3 0 2345200.1 0 0 0 1655288.9 380.6407_52.2 - - - - - 380.6407 52.2 4 380.6713_58.7 0 16924006.8 8193573.4 8268875.6 0 0 0 0 0 0 0 0 0 0 0 0 0 10821021 0 0 0 0 0 0 2120819.1 8909308.9 8767368.1 0 0 0 0 0 0 0 6631976.7 0 0 0 0 0 0 0 0 0 0 0 0 0 8628385.2 9836843.1 11026862.6 8692680.4 6809603.9 4730799.1 0 736119.3 0 0 0 0 0 13562169.8 7975057.4 0 2121329.8 5705676.4 7894015.2 0 0 13393782.4 0 0 0 0 6355366.4 6907627.9 0 14573915.8 0 0 15225668.3 13728452.6 2815039.9 0 0 0 0 0 17059075.5 5924533.1 0 0 2628947 0 0 0 0 8314655.6 7540667.2 10309840.5 9811514.5 7814475.7 7852890.1 0 0 2555674.9 12578616.9 0 6661297.7 17646149.5 25856612.9 0 0 2864169.8 0 0 0 0 0 3414957 0 11080696.9 0 7956073.1 0 0 6494356.2 0 0 0 0 0 4284493.1 0 10795830.6 0 0 0 0 0 0 0 0 0 2920095.4 2621006.5 8072997 7867262.4 9054320 9382496.6 7334966.7 11608500.3 0 0 0 5085983.7 1289204.9 2436090.3 1890437.5 0 0 0 0 0 0 23873843.6 0 5659532.5 0 0 0 0 0 9326399 11177858.3 0 3592084 0 0 0 4848757.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8916571.1 6409678.7 10556565.2 11087678.1 10630229.4 10300746.9 0 0 0 0 0 0 0 0 0 0 1506747.2 153753.8 0 0 0 0 0 0 0 146465.4 9114417.9 9548581.2 0 0 0 0 0 0 0 10259053.1 0 0 0 0 0 0 0 0 0 0 0 10599068.4 10006355 11660931.4 0 380.6713_58.7 C17682;C17683 Neoarctin A;Neoarctin B M+H+NH4;M+H+NH4 Multiple NA;NA 380.6713 58.7 4;4 380.7681_55.8 51566888.4 32310913.7 38072171.1 39543946.7 57467740.3 70530551.8 63938158 60624907.3 67801940.4 61231193.7 67948619.1 59707946.7 63762849.3 63780530.1 62295186.6 63828325.6 61241612.4 62584775.5 66029336.9 62319592.6 64029196.5 67828385.1 66300747.3 70904684.1 67958615.4 43915380 42873377.5 55631110.6 73332144 78280605.8 63245497.6 70173124.2 66294983.8 60621831.2 72935171.4 62321673.2 65179389.3 66627984.4 61544681.2 60316897.9 72307343.9 68253075.6 67388945.2 62510796.6 58352574.9 74832660.9 60043396.7 57718478.7 39188938.3 39053252.5 32391932.8 50721881.4 18778617.1 58752611.8 62651603.8 65814664.8 61566227 62927976.6 70300616.3 64204277.8 67491672.7 67995122.5 66168641.6 63862758.6 67031507.3 70330119.7 67045967.3 63391801.4 68879447.7 68263173.4 63438207.7 62940137.2 62608692.3 66832341.8 14921336.7 42965693.8 66073363.2 66228222 63413549.9 68239586.2 65803887.4 66998612.3 75565684.3 62482025.2 66284830.3 61515539.9 60603173.2 64105264 62743965.8 59015914.3 69058072.9 62197717.4 54007122.2 67896250.7 64333157.2 63135933.6 61225598.8 38908473.5 38891876.3 49288261.3 42689326.3 11311078 46966185.4 67503414.4 65053164.8 63335571.8 67223905.7 59071706.6 65967504.7 69761884.8 69903391 65497129.7 67953404.8 62798326.6 71243650.7 58295856.5 64828944.4 58334228.1 61160211.6 61504296.1 59145930 66748335.4 63717272 46183509.6 64385238.2 59446269.2 100050887.8 60130440.1 60066296.5 59761581.2 60177020.4 59550539.9 68155790.1 64832536.7 59399274 62410555.1 62361904.8 0 60705152.8 62108029.6 63130555.2 62266002.1 61786526.5 59445437.3 66931577.6 72560893.9 59434174.8 44592668 55253075.7 39975235.1 59374160.6 22695335.1 57312431.5 58612982.7 52084222.6 67296226.4 58494929.8 56362464.8 50855421.7 69684664.7 60504029.2 61681045.4 63124651.6 61727074.8 71668281.5 78035827.1 64433043 64540482.7 66724311.2 68285295.8 64410442.5 66701766 66298646 26578414.3 32068113.6 65284569.7 68261451.4 69212214.8 64408199.5 67777806.3 68828962.2 65657787.9 59873181.1 65802152.3 60758749.9 61891462.9 68588898 56414628.4 64127052.7 63512810.1 60933325.5 62091124.1 55888489.3 61231062.1 67976586.4 68593497.3 64676747.8 61564419.2 41662004 50924392.7 19305062.3 30674089.4 64928414.3 70603751.7 67275073.6 66817574.6 68973873.3 68848073.4 66271520.8 64430586.4 66267200.5 66914966.2 66774212.9 66252460.2 65087833.4 69274544.9 64993250.9 64406876.1 61822976.7 65353800.2 66425406.8 66666951.6 34792553.5 18880623.2 65135625.9 64693573.3 68625230.9 64641930.7 61643305.6 64801591.1 62075215.4 55534662.4 62528497 61421113.2 0 60590758.6 60952930 64878278.4 63019759 64402934 63927033 65451891.5 61145379.3 52386604.2 50338845.4 48097556.4 62976399.5 380.7681_55.8 C12151 Mycolactone M+H+NH4 Unique NA 380.7681 55.8 4 380.921_59.9 5228107.8 0 5108078.2 5588937 9603434.3 17640882.8 18973862.3 11662451.9 15342879 10812424 19074816 14273469.3 10848229.4 15672040.9 14869774 16880926.6 14929582.5 13747423.4 12617974.1 11206115.1 10566654.1 17909463.3 19425840.9 20562102.9 15068088.6 5019157.4 5632652.3 9978115.7 15844437.2 21056580.7 11117115.6 17458888.7 11391327.9 14716891.6 16059463.1 13772699.1 11322332.4 12150392.3 13255991.5 8898595.4 9171039.5 16523305.5 12788988.8 9836177.9 8013091.8 11453375.4 6560443.1 5623616.2 4314817.3 4364613 0 1445869.9 6043656 5630959 11444242.2 14941179.7 11844050.5 9299047.2 25181763.4 13836312.4 14747818.9 21489497.1 16290290.8 14322892.7 19992919 14323312.1 13970170.9 14817600.1 16292513.6 12435879.9 14906394.9 9392461.5 11673682.1 11937577.2 6308905.7 5941635 13623335.2 14072424.7 11378625.1 13098448.1 12729209.4 17586396.6 12080938.9 11538050.8 15715720.5 10597660.3 9871058.3 12930302.1 9740612.4 10286784.2 18976103.2 10330674.8 7259701.9 19735766.6 11352840.5 11164813.6 9324587.8 4092758.3 4453050.3 0 0 4949432.7 4720197.2 23711575.5 13699188.6 12925186.7 12151186.6 10015545.4 19361792 14458187.6 21507375.3 15781269.8 14256004 11560328.4 14966149.1 9242384.3 11713073.4 13763484 11563416.7 10122938.1 15557241.4 14154333.9 12165811.9 2755022.9 11477152.6 8869300.1 18949867.6 12040579.7 13786293.9 10824568.8 13160502.3 8576852.2 10542406.4 11346248 8376552.6 15510376.6 14664370.2 0 13503400.3 9598268.4 12500381.6 8482661.4 10269116.7 9990423.3 10304304.5 23959356.1 5543567.8 5974560.7 6926368.2 4947157 7970488.8 3251530.6 18740626.1 14091514.3 16147852.5 27023431.9 12954296.8 12686427.3 8051178.7 14392902.2 13520707.3 11626293.4 14313452.4 10354687.4 18491138.9 15568706.2 9655881.5 8341621.1 15665705.4 18873283 14673830.3 13769863.3 13483334.8 6631242.2 1499506 13103916.9 9353279.7 15321805.9 10920465.7 13090770.1 13005306.4 10775070.4 12323611.8 10484511.9 11362548.3 9458512.7 17198192.6 8617175.5 12599961.4 10027987.1 9079540.6 11658339.5 7860572.2 8752783.9 15101935.1 14873138.4 5028797.8 6200995.7 0 0 4671800.6 5825672.5 11507423.2 27759860.1 15740276.6 15716793.5 17949845.4 16276582.6 14667863.4 11666272.1 11890869.1 17708183 11098515.4 14434260.4 11980210.1 18316406.3 11510106.5 13151955.7 9602969.2 12399947.2 10683006.9 12734658.7 5759755.9 5640312.1 12825053.8 10399685.7 20015707.1 13688298.8 12742289.8 12214903.6 10712545.5 6877813.9 10272658.9 10300103.8 0 9666133.8 10521199.6 13664609.2 13118061.7 11066238 13376630.8 15562132 10528509.5 3738582.6 3914744.6 2796666.5 9870211.6 380.921_59.9 - - - - - 380.921 59.9 4 381.0255_63.4 5382618.8 9117952.6 0 645494.2 1443324.6 5905361.1 6148297.1 7855016.8 0 2507806 5921093.2 2685842.7 4372353.6 3603914.3 6713026.6 2758698.2 4898522.7 6314382.5 651980.7 12386368.4 7339207.4 3894408.7 7025042.2 3264382.3 2600532.3 2780224 2403260.8 1327844.8 12351512 4040391.4 5840999.1 13163622.5 5387723.6 949044 788344.6 3634833.8 8208439.2 1073626.5 3213433.2 5205818.2 7692184 2894051.8 3566101.5 5515742.2 2206061.6 3177631.9 4318296.1 9003080.8 4346758.8 11243890.7 10855966.8 9395909.5 14905543.8 8782338.7 1213745.7 1002498.3 914268.5 6904260.1 2142162.8 10973528.2 6429802.2 1148854.3 5643240.3 1629854.9 4180900.1 6921529.4 8884359.6 2337894 1047514.1 6060068.6 2181402.4 4714351.9 4239998.4 4344680.4 3246301.2 7080336.9 1665142 945220.8 10380343.2 4506664.7 11066031.6 4080140.1 5303957.5 5158875.7 744411 7592180 4558410 1146294.3 10212765.8 2471362.5 1927023 8528681.7 2114481 0 6088269.1 11996215.7 4260867.2 4482957.2 3757617.1 7331714.4 6911162.1 5425862.8 13742694.8 2934633.9 1278981.4 1230641.9 3917830.9 5751776.2 7612735.3 9635753.6 4511498.3 4740462.3 10516678.5 8856517 3975629.6 2030105.7 2502023.9 3446511.8 1148198.9 1277864.3 6171938.9 6813037.2 4321197 6511947.3 2479479.8 4703705.5 5753854 5237344 3148390 1861869.8 1248293.1 1034256.7 4419628.2 1513658.2 2281844.2 5176035.8 1344627.6 0 3420685.2 5319072.8 9231308.9 1819026 10003474.5 4773633.1 11751284.6 6160188.7 7430554.7 3802761 16791498.6 7604302.9 6881452.9 5803047.2 11189398.8 2369777.8 4066441.2 3836739 3140613.7 4442463.2 9179571.3 4558015.3 7241414.5 9559516.1 5301480.6 4438759.1 8257269.8 1123720.2 2810428.8 7964664.4 6295928.2 7106510.4 3205607.6 4420365.5 307238.9 7019254.1 13614245.6 642620.7 5154428.6 6355249.7 1742627.5 6197243.2 3921828.6 1441633.8 0 490091 10263001 5698419.9 1769942.7 1541907.3 1176067.2 1912108.9 2644326.6 2425425.9 13439153.3 11570067.2 6500565.9 757193.4 3752061.6 1211392.8 5697756.3 5637269.8 4760178.2 15943515.1 1527784.8 11973325.9 7682963.7 3159104.7 3342016.2 5416268.4 832900.4 0 6650672.8 3104699 1510028.1 10146918.6 7236692.9 6398546.6 1667589.7 3706553.5 1010658 4696292 8348242.3 7169316.8 5913188.4 15686275.9 3342148.4 3868631.2 534235 4820855.1 701752 5989131.7 4066560.7 4443014.5 3800383.2 3449380.2 0 5318919 983976.3 3597115.1 0 2326327.4 4214437.1 6188282.5 5444898.7 4243803.8 4470905.3 6148399.8 1877750.1 381.0255_63.4 C16618 6-Thioxanthine 5-monophosphate M+H Unique InChIKey=WMRIOGFRJLQENF-SBTUYZBDNA-N 381.0255 63.4 3 381.2026_26.4 0 2272488 13467396.5 12239583.4 0 0 0 0 0 0 22239791.6 0 0 0 0 0 2527596.8 5556383.9 8523627.8 0 0 4719518.7 0 19603859 0 14205876.7 13154612 3820271.9 0 22958854.9 0 0 14378737.7 0 0 11462338 15547977.3 0 0 0 17937569.5 0 0 0 3171491.4 4865784.6 0 0 15283289.8 10297452.8 7641492.1 0 14889505 16452098.1 0 0 0 0 6133131.5 0 0 5261452.3 0 0 0 0 0 0 0 0 8000967.2 0 0 0 16236171.5 9597040.5 0 0 0 0 3931984.2 0 0 0 0 0 0 0 1737532.3 0 0 5704699.3 0 0 0 0 0 16484095.1 16271208.3 0 0 16396737.8 16380312.9 0 0 0 0 0 0 0 0 0 0 0 18271387.5 0 10735395.1 9949265.7 0 0 0 13578078.5 0 16800267.7 1755079.5 0 0 0 13492452.9 0 0 2317032.2 0 0 2737576.3 0 0 0 0 0 0 0 2594059.1 0 0 0 12068574.4 10846694.7 4839454.9 0 11248171.8 14248601.7 0 10016861.3 0 0 0 0 0 3667539.8 0 2816764.2 14117074 0 22441236 0 0 0 10787115.6 0 0 4519381.8 3942456.4 12865347.6 16111923.6 23186598.9 17894902.5 0 0 0 0 0 0 0 0 0 0 3447579.4 0 0 0 0 0 0 0 0 11587503.2 4684808.6 8332171.5 0 13732982.6 13382111.8 0 0 0 0 936068.9 0 0 24124574.9 0 0 0 0 0 0 0 0 0 0 0 0 14042076.6 13407719.7 0 0 16767263.2 0 0 0 0 0 0 0 0 0 0 0 11103325.9 0 0 0 0 10959415.3 9774298.7 0 0 381.2026_26.4 C08608;C10250 Norbixin;Chlorophorin M+H;M+H Multiple InChIKey=ZVKOASAVGLETCT-UOGKPENDSA-N;NA 381.2026 26.4 3;3 381.2616_27.2 0 0 0 0 0 0 0 2366626.5 0 0 0 3595338.8 0 1393595.2 0 0 1572899.7 7518639.7 0 0 0 4907521.4 0 0 0 0 0 0 0 0 0 0 0 0 1886891.1 0 0 0 0 0 0 0 0 2004821.4 0 0 0 3335837.2 0 0 0 0 0 0 0 0 0 0 0 5062061.8 0 0 0 2808949.3 0 0 0 0 0 3367883.7 0 1300093.7 1020104.3 2828356.3 0 0 0 1679731.9 0 0 0 2734289 0 0 0 0 0 0 0 2212787.9 0 0 0 2337880.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3019962.9 0 2121238 0 2226448.2 0 0 0 0 3009844.7 7551388.4 0 0 0 0 1070155.9 2467962.4 0 0 0 0 3791292.2 0 1322910.2 2461138.9 0 1983442 0 0 0 0 2880897.9 0 3808842.2 0 0 0 0 0 0 0 5699501.5 0 0 1425788.1 1881373.5 0 2632817.6 0 1229144.7 4658103 0 1870879.8 0 0 0 4392807.5 0 0 3468386.3 2288303.1 6422230.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4087639.6 0 1657920.6 0 2603264.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3034708.7 0 4646761.6 3312422.8 0 0 0 0 0 0 0 0 0 0 0 0 0 1720366.3 0 0 0 0 2954894.6 0 0 0 0 8731090.2 0 2472279.7 4319038.4 0 3481898.5 0 0 0 0 381.2616_27.2 C06965;C09197;C09609;C10131;C17989;C17993 Disopyramide;Geissoschizoline;(16alpha)-Curan-17-ol;Pilocereine;Astrophylline;Istamycin A3;Istamycin B3 M+ACN+H;M+2ACN+H;M+H+NH4;M+2ACN+H;M+H-2H2O;M+H-2H2O Multiple InChIKey=UVTNFZQICZKOEM-UHFFFAOYSA-N;NA;NA;NA;NA;NA 381.2616 27.2 4;4;4;4;4;4 381.2916_27 897414.2 0 0 0 1322469.5 1045162.8 483237.6 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 1214873.1 0 1574341.2 0 0 0 0 0 0 0 0 0 0 0 699277.6 0 0 0 0 0 973667.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 545616.6 0 0 0 0 0 0 843496.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 566355.3 0 0 0 0 1224176.4 0 0 0 1386531.2 0 440651.1 0 0 1135496.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 634779.8 0 0 0 0 0 728888.7 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 1680167.3 0 0 1128767.1 1179679.9 1352045.6 0 661076.5 0 0 641492.8 0 0 0 1259691.2 0 1347896.8 1175237 0 0 0 0 0 0 0 1671923 1150460.1 0 0 0 0 0 0 872703.7 0 0 0 683760.4 1031428.3 0 778154.8 432798.6 0 0 0 0 855819.3 0 0 0 0 0 1215376.1 765448.5 0 611131.3 0 0 666122.4 0 0 0 0 1007652.8 0 0 0 0 0 381.2916_27 C10641;C15117;C15128;C16956 Aurachin D;3-Methyl-19-nor-17alpha-pregna-135(10)-trien-17-ol;1H-5alpha-Androst-2-eno32-bindol-17beta-ol;Evocarpine M+NH4;M+2ACN+H;M+NH4;M+ACN+H Multiple NA;NA;NA;NA 381.2916 27 4;4;4;4 381.2976_27.2 448176339.6 280429859.9 203865523.7 194718991.9 595001148.2 534476216.3 469621277.6 588866837.5 695413859 744429549.4 406581494.7 673600721.2 688526779 607523378 651705708.6 625694401.8 625824484.1 609233976.6 543868243.1 818774646.8 916788372.5 698785643.9 474474202 510786226 646250108.3 205612407.4 192610224.8 582230920.2 672691046.4 383330349.3 725762992.7 542656694.7 441919845.3 884063906.2 513870007.6 381159013.7 641032807.3 731192756.8 568035283.9 612006477.7 436903686.2 601301369.5 701201997.4 579315433.1 582683058.5 396246287.1 702301722.6 427335678.2 172660940.1 167675740.9 215982272.7 195167646.9 139244627.3 147309873.1 566403084.5 501657624.2 724872798.4 768397081.7 519582733.5 669540177.9 500076902.5 522992333.3 533804508.5 554172525.9 582947131.9 745151423.4 475120682.7 625257559.2 679255321.5 755710988.9 522581276.8 704135267.6 541808268.6 699211489.8 175621788.1 176514908.5 391013525.2 622719907 652688064.8 746963861.8 530008435.4 561243338 439439534.7 640369300.1 610489431.8 441811236.5 601340833.3 605400741.8 625258264 626882441 583703661.4 636742744.5 592210882.3 582667250.1 696141498.5 601499268.5 609939955.9 154921555.1 143347833.8 183136051.5 190462904.5 139368165.3 167615521.4 559428401.2 742482622.5 694414650.6 625219776.2 683314712 693172966 621358188.1 598538926 521599951.7 586352537.2 469257438 555715070.4 590248342.3 445155009.9 413399068.1 662932854.8 655804438.8 479915253 484772377.3 678170198.8 143322037 634424009.2 628781525.3 226414929.2 554658460.4 626889592.4 571427728.4 514903649.1 548847948.3 561072733.5 611047827.5 648007395.3 468156917.2 632345688.7 1117598970 532562337.5 675322206.2 549586244.8 686531011 488652033 483680494.8 604101606.8 600501891.4 202597645.4 173878789.3 245187873.3 203077452.1 127083111.6 180075721.5 552098705.1 525083907.7 392370760.7 470042854.1 768759124.9 484000158 599519181.2 652164701.5 594760630.8 513443583.7 552278123.8 792352867 492856332.5 501565988.1 730770576.9 753419206.8 438294714.8 625141139.9 696984217.1 599776845.5 535265335.7 173428679.9 212888718 457525263 662519850.5 525096734.3 733766317.6 585037211.2 443581943.4 593212354.3 671913608.7 821189712.9 676366245.3 676532077.7 592428778.2 669074302.5 461964774.7 722480684.1 478360137 533709508 560730611.9 708661272.4 809625520.4 600560231.3 191540698.6 159340536.4 189081297.5 232947675.3 167054096.5 180177250.9 673040176.3 592231735.5 469565577.2 694698654.1 499034683.1 542713599.6 498973767.4 740708443.4 594177893.8 587310260.9 524248232.3 533123131.1 639925518.6 615741927.4 723479201.3 654896496.2 668510409 498119717.3 744420822.5 586298404.8 196479022.9 169805336.8 539840326.4 479290080.7 443768599.8 570504580.5 731956938.4 631444181.6 761853730.2 611532431.4 684046787.8 598968426 130316153.4 680331155.4 489165012 515994203.1 556932585.8 689763908.1 591746691.9 767876007 572417720.9 175351222.9 154878375.6 212193430.3 564291797.9 381.2976_27.2 C10777;C10779;C10786 (-)-Ormosanine;Piptanthine;Templetine M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple NA;NA;NA 381.2976 27.2 4;4;4 381.3842_23.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2040078.6 0 0 0 0 0 0 0 0 0 0 0 1217133.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1753143.4 0 0 725914.3 0 0 0 0 0 0 0 0 0 385229.6 1310756.9 1506725 0 0 1479862.5 1449839.1 0 0 0 0 225274.3 764041.7 2367843.6 0 0 1115656.5 0 986716.2 652454 0 1617315.1 0 0 2289172.6 1057895.5 0 0 0 0 0 0 0 0 194017 220419.8 0 0 267170.9 318060.2 0 0 0 0 3116931.4 0 0 0 0 0 0 0 1428030.1 2533354.6 0 0 0 1076278.6 576729.4 2114970.2 0 1325267.1 0 0 0 0 0 0 0 0 0 950926.8 0 364628.8 0 0 0 0 0 1546396.5 0 0 0 0 0 473912.6 0 0 2261914 0 0 0 0 0 0 0 0 0 0 0 0 0 761362.1 0 0 0 0 0 0 0 569204.8 1461801.7 0 3693980.4 0 0 0 0 0 0 0 0 685392.5 0 0 0 0 0 0 0 0 0 0 541224.6 1694323.9 0 2431667.7 0 1547754.8 631954.2 0 0 0 0 0 0 0 175032.9 0 1324739.2 0 0 821100.7 0 0 0 2078339.4 0 0 0 0 0 0 2263003.6 0 0 0 0 0 0 0 0 0 1536669.5 0 0 154434.4 0 0 0 0 0 0 0 381.3842_23.7 C20338 2-Octyl dodecanol;Octyldodecanol M+2ACN+H Unique NA 381.3842 23.7 4 381.8454_52.5 3423713.2 588867.5 772136.6 535162.1 3116996.6 515446 2046496.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389506.7 7662783.9 5798034.7 3373341.5 645522.9 0 0 831303.1 0 0 0 0 5217983.6 0 0 0 0 0 2227065.4 908353.1 0 0 1236696.5 2021718.6 3195821.8 3783055.3 1238580.6 1650198 1375038.3 7525617.8 2085183.2 3923276.3 3903339.7 2632672.7 4723302.4 582374.4 2655125.1 549271.2 0 961775 3657642.8 10985086.2 1405896.3 2097087.6 2906591.6 3219226.4 3447493.7 1547365.8 4159043.7 2667824.2 992207.2 705248.3 4372851.6 2485683.9 4664793.8 2003504.2 3835734.7 6128044.7 586317.4 0 449694.5 0 1651618.1 1954302.2 755007.7 859069.2 1941810.5 4431176.1 1567135.1 1153658.3 519381 919858.1 0 442351.7 1212578.1 1400687.4 1494721.1 1279723.5 1311298.3 1757466.3 2485451.1 693253 857030.8 5848470 0 2571115.6 0 0 3148288.9 1160478.2 0 894201.8 2731894.2 0 677429.1 0 4781092.1 877062.3 1000704 4238625.4 3251732.9 0 6646359.3 0 1564658.2 0 909399.5 0 0 1103704.3 0 407926.2 0 580617.6 1068460 2413539.2 0 1392152.2 4307793.6 313444.8 7282341.1 2384345.3 3708816 3900301.7 2858107.4 1860533.8 4827290.4 757261.1 155802.7 2295659.5 0 703457.5 0 1527928.1 6059541.4 0 3002428.7 5584871.6 339493.9 1359227.8 0 118428.3 362551.1 0 479678 0 5251773.9 706665.3 1483852.8 936506.7 3937660.9 1520678.6 1412425.9 0 2031913.1 1759244.6 4370696.9 5287545.3 5561022.8 1169177.4 5664421.2 0 0 4492859.1 0 676735.8 885834.2 945412.6 245212.6 6646519.3 0 1400443.8 1388532.3 4123172.3 1467888.1 1817866.7 1570383.1 1326206.3 7212356.3 1194121.6 1150824.9 5565891.3 3009173.7 1035715.8 0 0 932809 4001127.8 4693989.3 1407001.1 1646111.1 2125171 0 0 3064888.4 0 1073544.7 1721950.9 1760495.7 2894726.2 3646476.6 2921725 1966328.1 961271.3 1272587.3 4156965.2 11842990.1 942222.4 3380977.1 0 3531579.1 0 1614855.5 0 692874.5 2905739.9 0 0 1538394.2 975937.1 1025010.9 0 381.8454_52.5 - - - - - 381.8454 52.5 4 381.9233_67.2 1428207.6 1192744.3 1824840.4 1418262.8 2739929.5 2384997 4482557.9 6457836.3 5921488.5 4052700.7 4444209.4 3957356.3 4015421 5541176.6 4770114.3 8025863.7 7879428.8 9523579.2 9333353.8 6463396.9 4261156 6244357.7 4031085.1 7620191.7 2777255.9 1468269.7 1515731.7 1695193.6 2551354.2 2531760.8 6283313 0 2806947.2 7167867.1 0 3975526.2 7868624.3 4056323.3 5048727.3 6746954.3 4431647.7 4594356.5 6489944 0 0 7396175.4 5468612.4 0 2180997.7 1875175.2 1354498.1 2299410.3 1507598.2 1522402.3 3365036.3 3036746.1 4173305.7 3070675.4 4975264 2348432 1536083 0 5745818.9 0 0 2421097.9 0 0 0 5459598.3 0 0 0 6379671.1 777667.1 2087885.9 4323098.4 7209395.2 4695748.7 4027370.5 4469513.9 0 0 0 10106412 0 0 8206050.2 0 0 5564648.6 5008190.3 6944578 5789488.9 0 0 0 2461011.3 2866305 2057686 1386277 5497675.1 1589345.7 7837012.6 2660673.7 5253402.4 4474303 4067196.1 6720912.8 0 3477015.4 7210303.7 7414859.2 4473261.9 2710323.4 6054537.2 4987428.1 0 0 6620420 0 0 0 1815256.3 3994240.2 2828353.4 7307518 6382027.2 4699591 4772087.2 0 2040934.6 0 5788080.5 6665696.4 8816276.5 750058.6 3580008.1 7422048.5 2332102.9 0 0 0 0 0 4341327.1 1199502 1084852.5 1045352.4 1032336.2 2061017.6 2034066.8 1901246.7 3176908 5468774.8 5656042 4419887.7 6086639.6 2921391.7 0 5604407.9 0 3346457.6 0 6499546.9 0 1718698.9 4573150.9 0 0 0 0 9546169.8 1215135.7 2022216.1 4555186.3 3473367.3 2777969.5 0 0 0 6655365.7 3557362.1 0 6428130.9 1756544.2 5904898.9 0 2234348.2 6789809.2 7280225.1 6500205.1 6945242.8 0 5946044.7 7153956.7 2454876 2289205.1 4412567.6 2223677.3 2520817.9 3158542.3 3506984.1 6173658.2 5032512.6 8052732.3 1115087.3 2600862.2 6883097.6 7042384.6 3677769.5 6123085.6 0 0 2526857.6 8892536.1 1128080.2 5682412.8 0 4771194 0 0 1715063.5 2403912 4556063.1 3449719.6 7039959.1 6823019.3 2063608.6 2822823.2 3730350 4581245.9 4392903.1 5415614.8 1549664.1 2385695.4 1619267.4 0 9880707.2 0 8019772.3 0 0 2691721.9 2870028.1 2233876.7 5517614.3 381.9233_67.2 - - - - - 381.9233 67.2 4 381.9452_60.8 6005155.6 0 7676812.3 1023172.4 5144713.6 5113739 3880340.3 0 0 8528694.2 5807965.2 5720348.7 4732611.5 3926042.5 3408883.1 0 0 0 0 0 8375640.3 4935044.5 5000325.2 11815824.5 5864809.4 0 1946073.4 1871462.5 5041126.3 7580030.1 0 11199153.4 8109696.6 0 0 4104141.1 4933763.9 5261974.1 0 7712730.7 7399969.3 4062403.3 0 10567783.8 13096044.9 0 8548414.7 9394267.4 0 0 4597485 7855345.9 275413.5 1650256.4 2624426.7 4106719.5 2566254 4210228.6 3791180.8 3295225.1 7216256.9 6716078.5 5425642.2 8982503.5 8172928.2 8385375.6 10262717.2 7609343.2 12002658.4 5570670.8 10040386.8 7579873.8 9420141.8 5897990.2 0 0 2951074.1 2742483.7 3188656 4820137.9 5922206.9 10893758.8 10568445.6 9568072.3 7410804.4 8795811.4 0 2461162.1 10112708.9 10297928.6 5259152.5 6438151.9 0 6204254.6 8379089.8 5672589.3 9564393.3 0 0 0 0 0 0 2193524.7 4228125.4 2978243.8 3299883.5 4348366.3 4738732.6 12161363.4 5140072.6 2553822.9 4782614.1 5679921.2 5566571.6 8639237.8 5077919 12625282.9 6894685.9 5544910.8 8894801.1 11040353.3 7721445 8770869 3606463.2 4906037.7 6493323 7093992.7 8742086.3 5540509.3 0 7690421.9 11336873.1 8047822.9 6454546.4 7126900.7 7093465.4 0 0 4746214.1 8072929.7 0 10441941.8 7974496.9 10900195.6 9000328.2 0 1154882.5 188618.8 0 10624855.2 0 1825010.8 1731759.1 4320184.3 5975067.8 2974894.5 0 3826872.6 6484278.6 7434852.9 9887514.6 5753577.4 8248490.2 7195957.5 11465135 5483635.4 6043358.9 0 9038218.6 10899486.1 10049481.1 0 443523.8 0 3262886.7 3722461.6 6421825 0 11128545.4 8692830.9 10244645.1 3950758.9 8105311.7 5767695.9 6956127.5 0 0 7242683.5 5623981.1 8365109.8 6201912.9 8496137.5 9341916.5 0 6587891.4 322347.6 0 0 0 0 0 3902557.2 3025832.1 2615586.8 3100290.6 9066739.4 6737126 5864884 5675413.7 7821049.3 6877256.9 11994552.4 10562025.2 5686439.2 3470181.4 8062255 7437137.3 6816354.4 3088236 11873471.1 9538714.8 0 0 3345669.4 2928827.1 2999247.2 2874311.9 5500761.9 7882067.5 5732989.9 0 7290372.2 9307719 0 8507058.8 9602602.2 0 7506017 9772683.7 0 0 8933917 0 1155376.7 0 2962209.8 381.9452_60.8 C07765;C08141 Methyclothiazide;Tiludronic acid;Tiludronate M+Na;M+ACN+Na Multiple InChIKey=CESYKOGBSMNBPD-UHFFFAOYSA-N;InChIKey=DKJJVAGXPKPDRL-UHFFFAOYSA-N 381.9452 60.8 4;4 381.9605_46.9 22272124 9786113.8 7497260.3 7406447.6 16899641.2 17819319.5 21613755.1 24018128.7 31551910.4 19814977.3 12277214.8 11946492 11198797.2 30985700.2 10737923.7 9862973.8 24640716.6 29290021.4 24548500.6 31828058.7 22355382.7 29184060.7 22438464.2 16593786 19048246.2 14253031.8 14707006.9 9960171.8 27951803.1 19462341.1 20515644.9 32698230.7 17102214.7 23634900 28136890.4 29029715.2 18390057.4 29203999.6 34020009.3 14255119.2 11197090.9 8751910 20499483.3 18889442.7 24493743.1 31405297.6 29860848.8 30940386.6 20335169.8 20828168.9 7237966.7 15241818.7 5830133.3 5639139.3 15356466.3 15771906.2 13569702.9 19462215.9 17746394.6 15486622.4 28705694.8 22251791.9 21264531.2 21025192.2 25721492.8 21909930.6 45015003.1 16056404.3 17477487.5 39061621.7 17539451.3 31844422.8 16588890.8 19482244.2 15038285.1 10940193.1 14786508.4 15490447.1 27600154.3 24860628.8 24599918.9 32766871.6 32755575.8 18284303.4 16739341.4 32757652.9 21128928.7 29783803.6 23385297 33456654.6 16916845.4 12512352.8 20575135.2 22598741.4 11405605.7 35653278.2 27929404.3 14679254.1 14777155.4 13506645.3 12815423.4 8300420.3 8913820.5 18726385.9 11730556.2 29725026.7 17390003.2 30640066.4 24003847.5 16456794.6 34259151.4 28120181.2 16137424.8 31247612.3 9802210.1 22338893.1 22897659.2 19309373.5 20777087.9 19204529 16589440.8 17254231.3 31157833.9 12175469 16239783.1 23128423.9 19096784.4 28737088.3 14012727.8 23720561 19371425 44558342.4 17379462.4 25012181.4 18645092.7 19843931 22676846.3 0 18616958 24074803 31546174.2 14528549.5 32368084.5 19875840.7 21040471.5 31036005.6 11151166 9664045.2 7943157 9270087 13817198.9 16680049.3 12539952.6 15040659.5 34410613.3 17688599.3 22721125.1 20923929.5 27379320.7 38363988.8 23017983.3 36767792.2 13618001.6 25883169.1 14321753.9 17772760.1 24049220.5 15154560.3 16054431.8 13905781.7 17857857.1 17991184.8 16843298 12008219.4 11037470.2 14979373.7 17765492.8 36596065.5 15677884.5 38223921.8 14743708.9 18910541.7 16319249.3 24861889.7 20264710.2 31240457.1 16243278.3 18325432.7 30259700.1 18444850 14919853.8 16991168.7 16171101 41514540.8 26799844.7 22696712 17803642.9 17790271.6 11516482.1 14454342.5 11062191.3 10080493 11842928 8388008.8 23985140.7 25195879.1 24554516.7 22407637.4 34089337.3 12952218.5 34189302.5 35387551 37150381.5 29958591.1 15546421.7 23265076.7 19282393.3 15581626.3 15688105.3 16257464.9 13331603.1 38230231.4 13459328.3 12183865.4 13302607.1 15596705 19787385.3 21412258 23903487.5 37565204.9 33280785.7 32682412.1 17568206.1 18505192.9 0 24096290.4 20853246.9 18246516 10586585.7 15830955.2 19081210.7 21175967.4 16358968.1 16133892.8 16157524.8 14732449.2 14701116.3 381.9605_46.9 - - - - - 381.9605 46.9 4 381.986_138.6 0 22770552.5 13272697 3952521.1 4333959.3 3011545.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4042455.4 3240480.9 3532199.6 3746572.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2981001.1 2958826 0 12799642.1 12158251.4 7205339.7 690385.9 526540.9 615477.9 0 0 292280.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25929472.4 14670886 707193.4 163462.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9825064.3 6454086.2 6937579.8 7882476.3 3589061.3 8931799.7 1173669 1765485.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8369760.6 998585.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27542322.4 17926238.3 7087417.5 8701018.9 9594240.7 0 212978.7 196059.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11541742.1 0 0 59381.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21503064.8 20140032.5 10040477 9759533.3 9630086.5 12603442.8 4279509.6 198031.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20785828.8 14959093.3 5796777.5 589522.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13949163.2 763019.8 381.986_138.6 - - - - - 381.986 138.6 4 382.0183_61.9 0 1467126.6 1387306.6 2432187.8 0 2069219.9 0 0 3801056.9 0 0 10534857.1 0 0 0 10761434.6 0 1386884.2 1540398.6 0 0 0 23714199.8 0 0 1412381.5 1424040.4 1552818.3 2392861 0 2882292 0 2555882.9 0 0 4004014.7 0 0 27953573 0 1883163.5 0 0 0 0 0 2722070.6 0 1753541.1 1667793.5 3353247.1 1893656.6 235426.8 0 0 0 26033.2 68010.8 0 0 0 0 0 0 0 0 23742332.8 56659.8 0 16215060.4 0 19749122.3 0 0 1496647.2 609584 0 0 0 2272422 2054699.4 0 0 0 0 12934744 9846547.6 13493479 17180635.3 12785592.2 0 894906.5 7151694.7 7942544.7 0 15465373.4 0 541213 706443.8 0 0 3153982.2 855033.9 2887567.2 717065.8 0 0 680421 1212815.1 0 0 944862 272446 15915284.7 0 0 0 0 0 0 0 0 14142984.7 224836.1 820315.6 2346096.8 0 0 1036881 9746697.6 0 20383198.4 0 0 0 879072.7 0 0 0 0 16689346.1 1129581.7 20450468.6 0 0 18762194.8 473921 1905853.6 443633.9 1653072.4 0 0 1434364 551572.7 0 0 327170.1 0 675208.6 0 0 0 0 0 0 0 0 0 0 0 0 0 11589508.3 0 660706.2 955952.9 0 3482144.1 3403440.3 0 0 0 0 0 0 0 0 0 15615631.3 0 0 0 0 17116613.4 22543868.8 0 8481843.3 172562.1 0 1818957 0 954691.2 1396239.1 0 1710233.1 0 0 0 0 895055.1 3634893.7 3931019.2 12779275.9 0 580448.9 18719114.5 13671941.3 1253488.3 9232240.7 1911255.6 0 29314149.3 3905229.4 1338633.8 0 1253741.8 0 0 0 0 0 1204120.3 2377709.8 0 0 0 0 0 0 0 0 0 0 952867 1133031.1 1318975.7 1728546.5 382.0183_61.9 C06911;C11038;C13400;C18850 Cisplatin;cis-Diamminedichloroplatinum(II);PtCl2(NH3)2;CDDP;2-Deoxy-5-hydroxymethylcytidine-5-diphosphate;Bufferin;Aspirin softam;Florasulam M+2ACN+H;M+H-2H2O;M+H-H2O;M+Na Multiple InChIKey=DQLATGHUWYMOKM-UHFFFAOYSA-L;NA;NA;NA 382.0183 61.9 4;4;4;4 382.0499_70.9 0 714827.3 432513.7 519994.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348146.7 647357 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2444918.5 554545.4 1912882.5 1075102.2 92630.9 1122967 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 629310 1515339.6 0 0 0 0 0 0 2126768.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1302674.3 1167237.1 2893021.7 3206235 472690.6 433134.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 621611.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 573483 756309.5 1742128.2 633425.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 676597.6 0 0 183586.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 660245.2 508403.3 1833831.4 1628398.1 0 250614.8 0 0 0 0 0 0 0 610501.6 0 0 0 0 0 0 0 0 0 0 0 0 538960.3 1049087.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 607578.4 277623 2839226.1 0 382.0499_70.9 C04109;C04478;C10107;C10122 Gossypetin;334578-Hexahydroxyflavone;3-Deoxy-D-manno-octulosonate 8-phosphate;2-Dehydro-3-deoxy-D-octonate 8-phosphate;Myricetin;357345-Hexahydroxyflavone;Quercetagetin;6-Hydroxyquercetin M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple NA;NA;InChIKey=IKMDFBPHZNJCSN-UHFFFAOYSA-N;NA 382.0499 70.9 4;4;4;4 382.0566_74.3 0 693921.7 971437.5 740324.8 535718.6 0 222270.9 402676.8 0 0 1412917.6 0 354669.9 0 289886.9 0 404090.8 585813.8 863706.9 0 0 0 0 1392313.7 0 491239.1 688085.6 671993.2 0 623984.3 2391392.7 341458.5 692835.9 0 682699.9 592597.1 641450.7 0 0 425762.5 0 0 0 0 0 0 1347233.7 0 563984.4 289997.4 848164.9 798608.3 676523.1 873413.4 193326.8 519058.7 0 0 797432.8 491611.7 1620012.5 2097584 309381.5 733628.6 582495.1 606706.1 0 1648951 1043542.2 0 1345679.8 0 0 0 0 862198.2 0 0 0 0 591621.5 0 0 114351.3 874277.5 0 0 0 0 0 229217.3 0 0 0 412979.1 0 0 682321 704177.4 512557.4 1305608.7 472398.7 312173.3 0 230932.3 0 1359891.3 0 0 2006636.8 0 359852.9 384305.7 0 1014878.1 0 0 715228 0 0 396019.9 886105.9 0 417484.5 118888.8 0 1365807.7 0 726646.7 0 0 0 0 0 0 750840.6 242080.4 0 0 0 0 0 0 0 0 0 869741.1 767627.2 957484.6 704776.1 0 667843 0 445250.7 0 0 0 0 0 0 0 0 2126241.7 0 0 0 0 0 428932.7 0 0 0 0 598443 1010347 332516.5 819293.3 0 0 0 402986.2 0 0 0 308336 0 0 0 0 0 0 473588.7 0 0 0 0 762333.1 770890.5 1525033.4 931948.1 0 870453.3 485698.1 0 304087.6 108474.2 0 0 0 935978.5 0 0 0 0 572058.6 0 0 0 0 0 0 0 464938.9 1394801.8 461597.3 194921.4 617846.3 692196.6 0 0 0 1516507.4 0 0 0 0 0 582935.8 1628781.3 0 0 0 0 421938.4 259720.9 429341.4 1339226 382.0566_74.3 C11097 F5231 M+H Unique NA 382.0566 74.3 3 382.0695_69.4 0 0 714210.2 1825722.9 0 966893.9 587094.1 2064134.1 0 0 757680.8 0 657860.2 0 502229 0 3069288.6 0 0 0 0 0 0 3026023.7 0 2427521.1 0 618184.9 0 1192878.6 0 709689.4 0 0 4586830.7 0 192505.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 436167.9 1439022.9 0 272259.2 156631.6 511913.1 0 594907.5 741145.1 0 0 463343.3 3535045.4 870872.9 4096893.3 0 1078028.2 0 0 0 0 0 0 1669099.5 0 2509450.2 860859.8 0 0 0 0 0 2209083 4153805 0 0 0 0 0 1446227.2 0 0 0 0 0 0 0 0 0 0 1523663.4 2975134.3 0 687064.5 0 0 0 1536144.4 0 0 1033149.8 779812.9 0 525461.7 0 0 0 0 0 6034310.1 0 0 1846370.6 542515.3 0 1358189.5 0 0 0 0 0 0 0 0 2841428.2 1891057.5 0 0 0 0 0 0 0 0 0 0 1425952.4 2264142.8 0 0 0 2410696.3 341111.5 0 0 1118494 0 0 402051.6 0 0 1118132.9 0 0 0 0 0 2519580.9 0 0 0 0 1056414.8 0 0 0 0 0 0 2717910.3 0 631016.4 0 1208396.5 0 0 0 0 0 0 2147040.4 0 0 0 0 0 0 0 466169 0 0 0 1255686.8 1558039.1 855710.8 1255547.8 1562950.1 0 783052 0 0 0 0 373152.7 0 0 0 0 0 0 0 806261.6 0 507842.9 1274553.9 2037914.2 988438.4 0 0 0 0 0 0 0 0 0 1921326.1 4514658 0 0 0 0 0 426229.7 0 0 382.0695_69.4 C00005;C04752;C06607;C09343;C20745 NADPH;TPNH;Reduced nicotinamide adenine dinucleotide phosphate;4-Amino-5-hydroxymethyl-2-methylpyrimidine diphosphate;4-Amino-5-diphosphooxymethyl-2-methylpyrimidine;Diethylthiophosphoric acid;DETP;Atheroline;alpha-NADPH M+H+NH4;M+2ACN+H;2M+ACN+H;M+2Na-H;M+H+NH4 Multiple InChIKey=ACFIXJIJDZMPPO-NCHANQSKSA-N;NA;InChIKey=PKUWKAXTAVNIJR-UHFFFAOYSA-N;NA;NA 382.0695 69.4 4;4;4;4;4 382.184_43.3 0 0 0 2782114.1 0 0 0 0 2404500.1 5573289.1 0 1374665.3 0 0 2099461.8 0 0 1120568.4 2571537.3 0 3409903.3 6846527.8 0 0 0 0 0 8046930 6278474.1 0 0 0 0 1844684.8 0 0 0 1300355.4 0 0 0 3983919.1 0 2540585.2 4683683.9 5310044.8 0 1091105.4 0 0 0 0 0 0 2339328.9 3930560.8 0 0 5522369.7 2314439.6 763752.8 0 3843903.7 0 0 0 0 0 3681912.9 1344259.1 0 3873232.7 1415245.7 7416307.7 0 0 700798.3 7370227 6286671 1835638.6 0 2602388.8 0 557789.2 1537717.3 0 1118953.6 0 1821772.7 1388393.1 0 0 0 9566218.3 612030.6 0 3045804 0 0 0 0 5223403.5 0 0 0 7565712.8 0 2552337.7 7447698.9 0 0 2701313.9 0 5896177.2 0 1147886.7 0 880842.6 1890383.2 0 0 2552683.9 2646304.4 0 0 0 2437973.7 56618.6 0 0 3523646.3 3077929.2 0 3456561.4 2317818.8 5662074.8 0 0 0 1105796.7 0 8247518.8 0 1011348.6 0 0 0 0 0 0 0 0 2486571.7 0 0 0 0 0 0 1331978.2 1206284.4 4918762.6 0 65732.1 0 3392491.1 0 2058665.5 0 0 0 4340400.7 7420493.6 0 0 0 0 3711445.8 241061.3 269965.3 3840808.3 0 1748183.3 0 0 0 0 4135052.5 0 0 0 0 1891798.9 0 0 8042201.8 0 0 0 0 0 0 6386910.2 2586280.7 0 1461202.1 9139345.4 3717251.6 0 0 2496239.8 4195939.9 0 0 0 0 0 0 0 0 0 0 0 0 1003989.3 0 0 3941001.2 685005.7 0 1731780.2 1714654.8 0 2764091.1 0 2858166.7 3043527.9 0 0 0 0 0 0 0 0 0 4468567 382.184_43.3 C10359 Petasitenine M+H Unique InChIKey=CZQLULNMKQAIQL-MIOLPEAINA-N 382.184 43.3 3 382.2798_22.9 1081217.1 617839 0 0 431923.6 1610863.9 503151.2 758717.6 0 2397740 0 833931.1 0 444008.6 0 306345.6 487734.1 1072873 727395.7 541092.5 573682.8 0 549528.8 0 1570205.6 0 0 1099060.9 770219.3 0 513875.1 408930.9 2004407.1 642618.2 1201566 1471850.1 0 447422.3 0 929258.1 3444939 890166.9 371442.8 837529.7 2737793.4 1133637.9 338593.1 495124.9 174461.4 0 705770.9 0 0 0 0 357008.1 507578.4 1255747.2 520447.4 3136573.4 380818.3 874082.6 2068522.6 865193.3 1762775.6 640710 1038943.8 566446.3 3576588.4 519840.7 707392.3 680030.6 622041.8 756624.1 154458.3 0 803583.5 0 0 753253.5 1068669.9 716591.3 1411352.6 386910.4 996970.8 629509.4 968427.8 808927.7 957770.4 0 549605.4 405447.1 285825.1 1088155.4 623107.5 679664.3 484785.4 216202.4 0 0 712307.3 37768.3 0 0 0 0 537394.8 295776.8 503226.5 1152659 724240.2 516103.7 373110.3 1141293.4 2161531.7 732077.7 2148725.8 432953.4 0 584340.3 576508.5 0 124339.2 11723.6 812680.5 376735.9 479862.6 770311.6 1652907.2 1393100.8 1281729.2 1090961.3 1407009 667713.4 3646584.3 681583.2 597052.1 1194373.3 1667023.9 695549.2 597292.6 1712236.7 668902.6 953177.8 1458979.7 649329.1 0 0 0 438965.6 0 0 0 0 516120.8 516037.9 0 302512.2 52432.6 369839.9 431885 202603.7 781354.3 312824.6 2882641.7 1549073.7 702948.3 1964561.8 1863611.9 1163042.2 429054.9 701616.6 296486.2 0 0 0 1764272.6 0 1044583.9 240004.8 0 1825502.1 0 0 521389.3 562510.1 2002979.5 145185.7 1084138.2 619394.5 1414553.6 935280.9 0 0 1462750.7 1107089.5 0 0 1152675.5 958233.9 0 0 0 0 751497.3 798530.7 0 647173.5 1040468.1 527635.4 3506681.1 0 1108243 0 981595.1 0 2118568.2 680856.8 0 784275 687051.1 0 0 0 0 0 1878436.1 0 0 0 0 0 418295.5 570677.2 299703.7 0 0 0 1315462.1 0 0 0 677662.5 161530.3 0 0 541909.8 382.2798_22.9 - - - - - 382.2798 22.9 4 382.301_26.5 99354482.4 59069399.2 40422223.4 37887905 129004756.1 117528017.4 110254494.7 132226802.6 154032990.7 166218457.9 88277893.5 154492657.2 153968249.1 133984311.3 142486698.8 143273587.4 138594318.8 132964117.5 122010339.5 183156796.9 205423369.2 153730766.6 105559573.2 114943677.4 142165023.3 39896468 38514777.4 130231888.2 147030018.1 87199073.3 162725803.3 120760081.9 99008664.8 196484917.9 114461806.4 82490169.1 142316201.1 160929439 129774677 135449338.6 91910516.1 137767979.3 156242539.6 129183575.4 124376584.8 88733056 153741467.9 98202818.5 37091775.9 36318336 43525127.8 40285403.9 27514329 29018339 127077149 109505813.4 150954587 178071306.9 117889041.6 146179278.5 110653390.3 117716330.6 119253974.8 122680166.3 131829762.2 173059138.4 107615993.6 138745021.9 148113246.4 171871152.5 121077052.1 150436857 116066762.1 159668042.3 31894166.7 36822076.3 92771479.7 139897164.9 145372592.1 166437838.9 115075222.9 126273849.8 101328555.8 140287007.9 136024145 98241274 125151378.6 131315410.7 141338919.1 139050682.2 124816576.9 144810031.7 133682230.4 129168007.2 145535646.6 134030753.9 139332734 29175112.1 31963013.5 36589312.3 37895624.7 30157654.8 31789054.5 127559614 161821320 155414656.5 136603883.4 148797338.9 154900787.6 137861933.6 137220575.7 114570512 131095891.3 106058246.5 123244858.7 133147042.7 98927181.9 89758848.8 147486844.2 146102810.7 108210016.2 108735910.2 153944632.9 27538813.9 138254522.9 141157050.8 52353511.9 124529789.1 136994307.1 125040861.7 117891793.9 122339425.6 119047463.4 135112374.5 142581958.1 101785867.4 137759673.8 249711975.3 114735532.7 151403106.1 122446482.3 153784421.5 107444908.8 106936174.5 138192696 130289053.3 38733397.2 32823130.7 52481017 40073967.7 25796938.4 37316849.2 123050105.6 117426813.8 90755056 103656336 172202268.8 106521286.9 133168467.5 144688908.3 131588100.7 111326387.4 123449820.8 178169635.1 106000398.8 113593865.1 157550638.8 171555836.6 97306151.3 137580104.1 157561724.3 135741001.8 118480765.6 33928753.9 47427593.7 98761681.7 148009146 118513175.5 164209836.2 129721487 99874176.6 133441814.9 150503905.3 183029829.2 149648061.6 153038211 129567823.8 149577926.1 106361126.1 158696845.2 105195559.3 118188259.6 123653562.3 157024175.9 179804693.1 132351059.7 39211003.9 33479803.1 36910487.7 50475025.7 34678679.9 34659823.4 149829855 127536121.6 102960157.1 157126989.2 111812909.6 118292016.4 112212270.1 165424042.6 131974371.7 131569674.5 119942307.7 117974953.4 140326291.8 141528734.3 159347609.9 145224543.5 154312573.7 119906360.7 162994519.1 130564014.9 35831746.2 33694542.8 121102136.4 104673407.8 94929653.7 126543533.9 166296354.2 135228641.5 170612176.6 136243382.2 148648602.4 138092687.2 30927475.8 148660831 107100872.3 112386247.4 117674595 147670915.3 131636847.1 167975933.7 126855566.9 32643487.2 31586134.1 45118541.8 128676236.7 382.301_26.5 - - - - - 382.301 26.5 4 382.4407_22.9 0 293384.6 465641.1 1755595.7 776.8 243216.6 220119.7 103041.1 74348.8 203364.4 270286 0 322670.4 0 103053.1 272076.5 662883.1 153963 181587.6 204968.7 357507.7 221257.5 112758.3 346136.4 59038.5 1860580.8 2242712.7 188653.6 139665 128312.3 1447970.8 272320.7 194768.5 177266.4 471969.1 147989.9 100100.2 206070.9 125727.4 126250.8 166663.8 190955.4 106870 0 92625.8 197371.5 351155.7 500046.4 977068.4 0 63157.6 246546.1 0 62821.6 344203.5 210949.5 229018.5 416808.5 266784.7 227109.1 0 398662.4 251124.9 163741.1 247425.4 353641.1 581093.2 97297.6 300177.6 228032.3 292921.2 257000.2 251622.4 44189.5 104341.3 70236.3 149679.7 0 241335.3 4882.7 134961.6 240211.4 0 420174.5 2204050.9 221262.5 199396.7 2067529.7 240875.4 222202.5 232153.5 269518.3 204380.3 88903 220589.5 1122731.2 223111.1 81787.6 314165.1 0 838272.4 0 94396.8 0 183147.1 149802.3 0 148213.1 0 543376.4 158754.2 798500.4 147281 50489.6 92124.3 150331.2 0 272139.9 167111.5 289881.6 210380.3 53130.2 295602.1 0 184740.4 136692.8 76069.4 3058555.4 684526.3 125269.5 169374.4 279864.2 168305.6 0 94886.4 340824.4 127501.9 0 130666.1 145871.1 93094.1 273867 200664.2 182564.5 651524.1 830901.3 0 0 50396.6 367761.4 0 0 209199.6 189795.7 390590.5 178742.5 138416.7 113725.1 102935.6 113946.4 119210.5 161340.5 169248.2 0 190505.7 211294.9 149183.2 258810.5 274076.4 247019 190107.3 215908.5 231247.6 0 621816.4 408876.2 306624.2 543880 232281.6 105642.8 710132.5 154223.7 116233.6 763649.2 591970.1 0 209067.9 106173.9 154537.7 179487.3 57984 181519.1 57290.2 161831.3 2210301.2 231712.7 1287727 2851545.1 389157.1 194524.9 627688.1 112378.6 253346.7 219742.6 105086.1 271509.1 180337.8 207708.8 178567.3 223174.7 221388.3 350793.5 245085.6 247258.9 259372 185549.1 934860.7 434074.2 209331.1 144292.7 203491.2 294565.7 0 3454439.9 247948.6 157343.9 152142 370412.9 1448542.6 130805.9 275091.5 0 217595.7 144375.1 0 207331.7 159307.5 114487.3 154964.6 265874.2 252552.4 180659 273449.1 109828.4 127671.6 170698.3 240841.2 382.4407_22.9 C08374 Dodecane;n-Dodecane 2M+ACN+H Unique InChIKey=SNRUBQQJIBEYMU-UHFFFAOYSA-N 382.4407 22.9 4 382.6381_52.2 1846998.4 0 0 0 4253230.2 1202695.1 3989181.5 6034753.3 2959008 3396030.9 451143 6797710.1 3525038.9 12491487.3 13710062.3 3455237.8 4867158.9 11801990.2 1519847.9 1329551.5 3282724.7 1719948.5 707357.1 1474386.3 6608970.9 0 0 1165556.5 1763276.9 1222294.1 3130966.9 7621922.6 8820048.6 10566534.3 5114805.3 6298714.7 1536806.6 5282199.7 69151.5 1324539.9 5275383.3 794595.6 1413057.8 1243227.5 9747066.4 961586 1953136.2 17249557 0 0 0 0 0 0 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65265268.5 25505537.4 27534912 43113684 132853941.9 133245464 103145138.3 59747143.2 102969680.4 37322632 17496827.8 89808759.2 49001745 133023132 63533761.2 68239549 64778231.7 57262191.6 85032668.4 52611424.5 84736643.1 57093592.4 149663806.9 52534388.8 119163880.2 41644387.3 16237970.5 93276155.1 27353508.2 50810804.4 72309639.6 114029577.6 36175824.8 31874090.5 210463.5 0 19140888.3 20386356.5 61968872.6 162489681.8 124028868.7 117480917.3 131906301.4 120072971.8 128836763.5 46607014.7 58793002.4 107280637.8 52030453.1 104095014.1 59152086.3 124971307.7 72220766.2 101925238.4 40411523.7 73943214.7 52077132.2 68988048.2 22061212.4 21504746.5 64413744.7 65837586.6 114115936.6 80366390.9 103121558.9 60929874.5 54079926.6 23350381.8 64109577.7 60571902.2 29673632.3 41048672.3 58844227.1 130610197.2 49043054.1 44487598.7 95906966.4 64165166.5 70709794.5 19429555.1 16145899.9 0 36526309.9 383.1143_61.7 C10546;C12420 Austrobailignan 1;12-Deoxyaklanonic acid M+H;M+H Multiple NA;NA 383.1143 61.7 2;2 383.1245_62.9 4920676.7 0 0 0 4775305.2 66225316.2 0 0 71194355.9 0 0 102884994.9 67104620.6 85309855.1 0 90138312.5 73229631 0 0 0 0 102795868.7 0 0 63165164.3 0 0 0 72872746.4 0 0 0 0 0 0 0 0 42831472.9 0 0 3845409.7 63423236.5 0 55786619.5 4651678 0 17834065.8 15740179 0 0 4270868.8 0 0 0 49211943.3 47811890.4 68253928.5 39999743.3 47037500.9 108847451.9 0 0 87746630.5 0 126763310.3 38205683.1 23637221.1 104127127.2 47338404.7 50044371.4 0 11508829.5 9098319.1 0 0 0 0 92467947.9 47576455.3 53912007.2 0 0 47550941.2 84950983.5 101463219.2 70978136.3 0 84292887.2 24992114.2 0 0 38462626 22571311.6 0 20384403.1 90281673.1 0 0 0 0 0 0 0 0 0 0 3640836.9 0 3893921.3 0 114682462.8 64269259.4 78362377.4 48447135 0 33068307.2 0 0 96107082.1 0 103250819.3 0 0 0 29867835.3 25150343.4 0 96566053.2 0 0 0 0 0 61557453.9 3600044.7 0 0 0 0 6879668.1 48206920.4 0 61768398.6 43128684.5 33273057.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28243824.8 34869814.3 11559157.9 0 65099926.8 0 85706920.1 20143770.7 14498745.7 0 0 0 41772269.6 0 0 0 0 0 0 0 26429685 0 0 0 75689653.7 0 79830272 0 0 0 20878419.2 65824710.5 0 41505951 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40968772.1 0 82719087.8 0 0 0 0 6694287.4 0 0 7929558.3 0 0 0 0 0 0 0 0 0 0 0 39565773.2 0 0 0 0 0 0 0 0 0 0 383.1245_62.9 C00604;C04293;C05902;C06446;C06629;C08651;C10038;C10058;C10098;C10203;C10264;C10520;C10534;C12135;C14862;C15059;C16227;C16228;C16230;C17059;C17811 110-Phenanthroline;o-Phenanthroline;Chrysoeriol;574-Trihydroxy-3-methoxyflavone;3-O-Methylluteolin;3-Methoxyapigenin;3-O-Methylkaempferol;2-N6-N-Bis(23-dihydroxybenzoyl)-L-lysine;6-Methylpretetramide;Leptosidin;Diosmetin;Luteolin 4-methyl ether;Hispidulin;Dinatin;Scutellarein 6-methyl ether;Kaempferide;Kempferide;Kaempferol 4-methyl ether;Cajanin;3-Hydroxy-5-methoxy-6-prenylstilbene-2-carboxylic acid;Pratensein;Tectorigenin;2-Hydroxybiochanin A;Dehydroferreirin;2-S-Glutathionyl acetate;S-(Carboxymethyl)glutathione;224-Trimethyl-3-(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate;()-Sophorol;(-)-Sophorol;()-6a-Hydroxymaackiain;Rhamnocitrin;7-Methylkaempferol;345-Trihydroxy-7-methoxyflavone;Questinol;16-Dihydroxy-3-(hydroxymethyl)-8-methoxy-910-anthracenedione 2M+Na;M+2ACN+H;M+2ACN+H;M+H-2H2O;M+NH4;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2Na-H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+NH4;M+2Na-H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple NA;InChIKey=SCZVLDHREVKTSH-UHFFFAOYSA-N;NA;NA;NA;NA;InChIKey=MBNGWHIJMBWFHU-UHFFFAOYSA-N;NA;InChIKey=SQFSKOYWJBQGKQ-UHFFFAOYSA-N;InChIKey=ALFNTRJPGFNJQV-UHFFFAOYSA-N;InChIKey=DFMCTODOEICLEB-ZRDIBKRKSA-N;InChIKey=FPIOBTBNRZPWJW-UHFFFAOYSA-N;InChIKey=OBBCRPUNCUPUOS-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;InChIKey=SNBGJGNOQURXCI-UHFFFAOYSA-N 383.1245 62.9 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 383.2192_27.4 0 5198985.8 8165646.3 0 0 2249226.6 0 0 0 0 7862626.9 0 0 0 0 0 0 0 5068555.9 0 0 0 0 7516464 0 27896561.1 0 2951953.6 0 7826153.2 0 0 5241599.9 0 0 6837197.4 6438832.3 0 0 0 0 0 0 0 0 0 0 0 0 0 5706298.1 5443600.8 0 0 0 0 0 0 0 0 0 4639804.7 0 0 0 0 0 0 0 0 5093174.2 0 0 0 0 0 0 0 0 0 1649095.2 0 0 0 0 0 0 0 0 0 0 4845536.7 0 0 0 0 0 0 0 7341024.9 2792304.8 0 0 0 0 0 0 0 0 0 0 0 0 0 8067085.2 0 6510539.3 9863745.6 0 0 0 7682968.1 0 0 0 0 0 0 5393119.1 0 0 2274696.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4862414.1 6348206.5 0 0 0 5956875.6 0 0 0 0 0 0 0 0 4720329 0 10034680.9 0 0 0 2835639.1 0 0 0 0 7639177.8 0 5689954.3 6389330 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7643597.6 4919286.6 0 0 0 0 0 0 0 0 0 4866773.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10275122.8 0 0 0 0 0 0 0 0 0 0 0 7013835.9 0 0 0 0 0 0 7715877.4 0 383.2192_27.4 C09056 Ammoresinol M+H Unique NA 383.2192 27.4 2 383.3026_26.2 10114324.5 2023471.2 0 0 12863526.7 10147042 10029885.2 15365766.4 17898717.1 17649697.2 9424863 14433933.2 16595092.8 13523783.6 15772471.1 14023252.5 14842606.3 13842194.2 10975662.5 20205484.3 20630053.2 15016796 10161812.4 14140252.3 12133254.3 0 0 15614512.6 14609696.8 8511048.2 17001369.1 10339267.7 10298937.9 13384707.8 10440315.1 11878733.6 13169133.6 15133771.7 12634173.1 14221007.9 9419571.4 15303664.1 16730010.9 13061298.2 11961842.4 8047127.1 15374621.6 9024825.6 0 0 0 2302909.4 0 0 12028254.5 10330071.4 14547358.8 18733454.7 10927123.1 14573343.6 10666766.6 8777054.5 12802735.7 12798877.9 12971989.6 16095169.3 11191394.9 13752169.2 16423771.3 16454554.1 12390362.6 14773817.3 12086349.8 17492107.9 620575.2 0 8913168 15146259.2 15065913.7 14207289.8 10831427.3 13080763.4 9182496 15837172 13488340.6 9972073 14139436.5 14209892.6 13787435.7 14713926.8 12457529.8 14804136.7 12239280.9 14871744.6 15460181.2 13569123.1 12374716 0 0 0 0 0 0 12898854.2 15379219.4 11137965.2 14680702.4 15115753.3 14730338.6 13608562.1 12822507.7 11240535.4 11476596.4 9643066.7 13793516.8 13210911.3 10573849.4 10394742.6 12871067.4 14319833.9 10755330.5 9462839.3 14151148.7 0 12789271.6 13220742.3 5854071.5 11997130.8 13661678.3 13002934.5 12682750.6 12610047.5 11087030.3 13106214.9 14269293 10653791.3 14306592.4 32162335.6 10533980.2 14914968.8 12102308.8 14310989 10123618.6 10334907.9 13439596.8 13098587.9 0 0 0 0 0 0 10640777.2 12052619.4 6595836.3 9886145.4 18640779.3 9157826.2 13488012.5 14232819.7 13310527.1 9522662.5 11935987.4 18363565.7 10173785.2 11475921.5 18003030.4 19066921.6 6333390.1 14775227.9 15368725.6 15104224.8 11704930.2 12946849.8 0 9690512.2 16687886.3 8150440.4 16636209.1 13078408.1 8066017.6 12994427.4 13712619.6 18097258.2 12902647.8 15010575.3 12819687.4 15523685.6 9496897.1 15260082.2 8591692.1 12102116.7 13065915.4 16490811 18923170.6 12065023.3 0 0 0 0 0 0 19006741.2 11522461 9044915.7 17188028.9 9720647.7 10954171.1 10663362 19683927.5 13070101.7 13122941.1 10741190.2 11599381.9 14820061.9 14946735.2 11602703.6 12009964.8 15883847 10692415.5 14865000.9 7406299.1 0 0 11235082.1 8113241.2 10404248.3 13201267.9 17572305.7 12110592.5 18200231.9 12076375.1 17299273.4 14453596.4 2610839 15234603.7 12234468.8 10158540.6 10248736 14487290.8 13455717.1 16968573.7 12098826.8 0 0 0 13287398.2 383.3026_26.2 C12811;C15420;C15431 Allylestrenol;5alpha-Pregn-2-en-20-one;17-Ethynyl-5alpha-androstan-17beta-ol;5alpha17alpha-Pregn-20-yn-17beta-ol M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple InChIKey=ATXHVCQZZJYMCF-XUDSTZEESA-N;NA;NA 383.3026 26.2 4;4;4 383.3155_25.9 0 15776702.6 0 0 3880676.9 5431713.4 926391.4 16179734.9 4752950 6881825.8 0 5512696.9 3277907 3170902 2078276.8 5167360 11947633.7 3867607.4 2514544.8 6557903.5 7438211.3 5620126.9 1681698.7 0 6571073.5 0 0 0 6199564.7 0 6028959.6 3863629.3 0 4131867.6 3412205.1 0 1410015.1 7912179.4 7369224.6 3754610.3 1395041.9 5879497.1 5160475.1 5344549.9 6565759.3 6646347.4 5734967.9 7164865.8 0 0 0 0 7481849.4 5853119.3 3893579.5 3143563.4 7849753.3 6428965.1 3816977.7 3900731.1 8932460.6 7486214.4 3034446.9 12772561 3894340.4 8034838 3157570.2 3950303.6 5335810.8 6486131.5 12922712.9 4447587.2 3930199.2 5658819.4 0 0 1684959.8 3303156.3 4874940.6 16588535.3 3933311.1 6346587.5 7428789.1 3734241.8 3989084 2587093.8 4181384.8 3353553.5 4792101.5 3934595.7 4925405.7 3773005 3442292.5 4771064.8 3745278.5 5209610.6 20159496.7 0 0 1369403.5 0 0 0 4146935.2 24717902.9 6302805.4 3939219.8 3784645.2 5296969 4979683.4 3509046.3 4300882.2 4101625.7 4196223.2 6952052.6 3467919.3 5754591.4 0 12185247.9 5608172.4 3217497.7 5468120.8 4796490.2 7558643.7 5771346.5 7694649.1 5365506.8 5460661.8 4904222.4 3750772 3637147.8 3589356.3 3516260 2896972.8 9617903.1 12611594.9 5257610.4 0 4084166.2 4690734.7 3762063.3 5602034.4 2718005.4 3975587.1 6772750.7 7243792 0 0 3725062.6 3067679.5 0 0 5483145.6 4832993.1 4772629.1 6521748.7 7640817.6 4892306.2 5433135.7 6447475.8 4320838.3 4476810.7 4719820.5 8451587.9 4580686.9 6198306.9 5591326.9 5663599.4 5337009.3 6745544.6 5678107.2 3746835.8 3743634.1 30888441.6 0 4176668.7 5552176.7 4445979.6 6276446.4 5240909 6122227.5 3452049.8 4873210.2 5809142.1 5134707.5 5372500.9 5725782.6 5072846.2 3387981.3 4855127.6 4099382.8 6708699 4931722.7 4608704.8 7237908.6 4402584.6 0 3250580.6 4370121.4 4138529.4 0 0 20423794.5 5913610.5 3003623.3 3572955.3 3527550.5 4614427.2 2729881.7 0 7457941.3 5613995.9 3263254.6 5276171 5180864.6 2762325.2 9664439 4342609.4 6305377.8 3739573.7 4418304.2 10791660.1 0 0 5938262 5583237.1 0 5317233.1 6379262.4 5159020.9 4997124.8 7107988.5 3987485.3 8502134.6 2212703.6 4774357.1 3664129.3 6148338.2 4589987.3 4592055.8 4298482 6238631.5 4902930 0 0 1186875.9 4035819.5 383.3155_25.9 - - - - - 383.3155 25.9 4 383.331_25.8 9331790.3 10569032.6 10774923.8 10307561 9702474.2 7302807.4 7070660.7 10927152.2 10190508 9469978.5 49824911.1 7802208 8325738.5 7152278.5 8614971.9 9689097.3 9579534.6 11373233.7 22322057 8368134.7 9046294.6 8158151.3 6226678.5 22305708.5 9380262.7 11177440.4 11432590.8 22550594.3 7519965.2 42083226.8 11515975.6 11490128.5 72463197 8427379.8 7735032 60014032.2 23604953.6 9065100.4 9888963.8 11760406.4 7643345.9 9133875 9471326.3 8318477.4 10141634.7 8401825 10936222.6 9549113.4 11428242.4 12308116.5 15421102 14374584 9154469.2 15598776.1 13737320.1 11102730.1 8536738.9 12218938.3 4372016.3 12357028.7 12660840 45128152.4 12081930.4 14404463.9 13193140.4 2071969.6 9641939.6 86357.4 14458175.8 12699102.5 47785770.5 15513789 4211922.6 6413096.8 19377720.2 10304332.1 7057468.9 5656564.7 10287529.6 6776716.3 22343144 4189060.4 5132035.5 9098449.4 7669360.6 13127466.4 10383657.5 7115951.7 10344964.5 10614894.6 4245053.7 38839205 7385405.8 4576904.1 11694683.7 11117938 15839224.8 15047176.1 17435453.7 27552269.7 9912425 11351993.1 9163590.4 1920331.5 11126297.3 11616460.8 11795626.9 7105442.2 10764551.6 6575494.2 4469545 10039548.1 7404321.6 6318000.4 56032387.7 3656075.2 36086447.9 45610155.5 11948866.1 11145451.2 5427608.6 53330167.2 11750397.6 9851799.8 6826139 13164598.8 2715870.4 8545994.6 33810228.3 7037394.3 5418521.2 30168344.9 10915739.7 13285291.9 6296015.9 17228193.6 9850547 34865288.1 10514383 12743610.4 9390166.3 6476255.3 12394560.4 5299519.3 11916314.8 8227914.6 805875.6 1520907.2 12228607.3 15876201.6 4261552.3 11191103.6 5059512.5 14273498.7 3084304.2 3369563.3 8566212.5 7610098.6 7764647.7 11265012.7 8800110.7 5642056.2 45407492.1 12159026.1 30682426.1 12885210.4 10504918 11312273.2 40137700.2 8716742.7 9764164.3 9187436.6 6723175.3 11927187.9 18783968 24554616.9 67393371.5 8559188.8 13237968.7 5308705.3 14990028.2 7599205.3 8212945 10717036.5 9747384.3 12044352.4 9898656.1 15104114.3 6158329.5 9046071.1 4633705.7 11425501.7 18988094.9 14156490.9 8997421.6 8380874.6 0 0 26537898.8 17682295.2 9341724.7 12352501.7 10838787.4 14086630.2 6416516.8 11339177.3 6924054.2 8693696.7 4689762.8 46370854.2 15071739.9 17623897.9 10808956.4 5853950.2 15055953.8 5079378.8 12135179.9 6026160.4 7342820.4 9552962.2 11199747.7 6394432.8 9161962.5 4047862.4 12221934.1 11074534.1 51235296.9 15469063.7 14305442.2 7947527.6 6810936.9 11302570.2 7670451.4 11142290.7 0 6381874.8 7236606.5 16584329.6 64413852 11940970 8449942.9 11038366.1 5696213.9 13894834.2 12024361.6 22469217.9 11647158.3 383.331_25.8 C05107;C15357 7-Dehydrodesmosterol;Cholesta-5724-triene-3beta-ol;Cholesta-35-dien-7-one M+H;M+H Multiple InChIKey=RUSSPKPUXDSHNC-DDPQNLDTSA-N;NA 383.331 25.8 2;2 383.7698_55.6 0 2172591.6 0 0 879747.5 681009.8 0 8462463.3 915845.2 3846914.3 3059294 3424397.1 2422098.9 0 870034.1 3178489.7 0 3109329 11303347 4912035.8 7002374.7 4099305.7 0 1378434.2 1855409.5 0 0 5867237.2 1874706.2 16092957.4 5129836.1 4460218.6 1132473.8 5096323.3 809846.7 1764508.2 5986996.2 1944482.8 3588718.4 537537.3 602553.4 6490370.8 943107.8 2149998.6 1168839.4 0 814433.3 547148.7 1363104.5 0 0 0 0 0 0 4920818.7 517859.2 788660.9 0 0 10385373.2 8644081.3 965264.2 0 752520.6 1466036.1 879288.5 0 880849.8 0 7137421.5 753124 1922968 7453353.9 0 0 8399358.3 0 0 0 0 2468159.2 6816280 0 1383798.8 0 650726 0 0 800641.6 0 0 0 0 0 4117017.7 934126.1 879467.8 1075772.6 1344904.3 0 6267729.7 0 4186108.9 0 1444536.3 864499.5 7409324.8 723003.2 2188690.3 468234 10051677.5 702306.7 806262 0 0 0 0 3747041 585249 0 0 1005477.7 0 0 708121 2638909.1 4194882.1 754117.5 0 5433368.5 0 1132012.8 0 6240604.9 1502840.5 0 0 0 0 1969450.3 673589.4 1175246.8 8015152.4 0 0 0 1721460.7 0 0 453395 0 0 11981010.9 0 0 5413061.9 9642020.8 6469865.2 0 611009 146884.1 7168788.6 3505569.9 3392083.1 3741957.4 0 2745786.2 102245.8 3536359 0 2016390.4 8746886.5 0 0 5891364.1 4310984.9 0 0 0 0 3668109.6 3280278.2 52970.5 4817318.4 668791.3 0 2441414.6 2892607.3 897134 0 2460740 0 0 8368828.8 0 0 3599989.8 0 0 377855.1 0 0 0 0 0 0 1918550.8 0 0 2584314.5 0 0 0 2629923.8 785475.9 0 342396.5 5530479.7 376328.8 0 0 0 0 0 0 0 0 698883.5 0 0 0 9495846.8 0 0 8905875.8 0 0 0 5738221.6 5250840.2 1536758.5 8807276.1 0 0 0 1364224.3 383.7698_55.6 - - - - - 383.7698 55.6 4 383.9034_52.7 0 0 12836402.4 3266539.1 0 0 1859767 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2152181.3 2236528.4 1555039.4 0 0 0 2376469.7 1678754.2 0 0 0 2049007.6 0 0 0 0 0 0 0 0 0 0 0 2998270.7 4470788.3 3053289.8 0 4539246.7 0 1799542.8 6604426.8 3569073.3 0 0 0 0 0 0 1341197.9 0 0 0 0 0 0 0 0 0 0 3206114.9 0 1384143.3 2464124.8 426805.4 0 0 0 0 1004496.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4567667.5 4064556.1 7731894 6769840.4 3812084.2 820931.4 2103753.6 0 0 1160188.2 0 0 0 0 0 0 0 0 1287333.7 0 0 0 0 0 1159890.4 9394547.3 5157886.4 0 0 3291150.4 0 0 0 0 0 0 0 0 0 0 1099892.6 0 0 0 0 0 0 0 0 3294754.6 2537977 5104166.7 3787097.7 2025434.5 2813310.3 0 0 0 0 0 0 416359.3 0 279282.7 0 0 0 0 0 0 0 0 0 0 0 1275125.9 2463240.6 7214329.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7790103.4 2991013.7 6537038.7 1010500.5 2413747.8 3525644.2 0 0 0 0 0 0 1196739.5 0 0 0 0 0 0 0 0 0 0 0 12419333.9 4040357.7 3995148 461089.2 3482872.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3818493.1 1220848.2 0 3589097.3 383.9034_52.7 C18831 Fenchlorazole-ethyl M+H-H2O Unique NA 383.9034 52.7 4 383.9209_67.4 0 0 1072606.7 2219101.2 399089.3 0 789971.3 0 1980554.9 1837919.6 0 5021118.8 0 0 816924.4 1353008.1 2959748.4 0 0 0 0 0 0 0 0 1482399.6 4165116 2250808.9 2861906.1 0 1038326.3 0 0 0 0 0 1876093 5552787.2 0 1484119 1867436.6 5019631.3 0 582535.2 0 0 0 0 250039.4 361505.7 3091067.5 0 2339890.7 4091190.1 844718.5 617557.1 1514261.5 1920539.4 0 0 0 0 0 1793536.3 0 1527694.5 0 0 0 1194719.6 0 0 0 0 6041168 1660610 966816 5059969.6 5413806.1 1447264.5 1899748.6 0 0 898412.3 735379.4 0 0 2690608 0 0 0 584092.2 0 1046742.5 0 0 0 4095568.8 2326265.7 414800.8 1106850.9 2350611.3 4927647.9 914186.4 1465151.6 1740469.9 676416.7 1990454.5 0 0 0 0 1537329.5 1762838.8 1349025.2 0 986073.9 0 0 0 0 0 1189881.6 2788372 759836.3 820772.1 1036934.1 1930515.7 0 0 0 1537845.2 0 1260354.9 2407530 0 0 0 2721644 0 0 489120.5 0 0 1856784.9 0 5330206 6712876.6 3002876 2963990.8 2714650.9 734559.4 1719822.9 925425.3 884615.6 1134054.3 1936442.9 1172275.1 0 2463865.8 1640569.2 1461434.6 0 0 1321892.9 3095950 0 0 0 0 0 0 0 2444491.9 621406.5 855579.2 508666.8 0 2453771.9 0 1649991.4 0 0 2942829.6 0 0 8511481.8 0 0 0 1653209.4 0 4750906.7 0 0 0 1985378.4 2007979.8 2491139.5 3528674.1 807112.4 1176958.1 771515.7 2082080.4 1364654.8 2635208.2 744122.2 0 5345858.5 2337346.5 1872899.3 1860441.1 0 0 1402280.8 0 0 0 0 3942778.4 0 0 3129484.2 1866925.4 784971.4 1040451.2 768761.9 0 612938.6 2873072.5 1182302.3 7155795.1 855633.7 1637414.7 0 2216634.4 3249201.5 0 0 0 0 0 0 4697126.2 777805.7 0 847844.9 383.9209_67.4 C13086 Propagermanium;Proxigermanium M+ACN+H Unique NA 383.9209 67.4 4 383.9418_59.7 5077713.3 0 2515151.7 14183133.7 4241343.3 5111886.7 3687290.1 3808638 4057570.8 4661713.8 4818896.2 6178045.7 6500464.9 5940429.4 3894898.9 4351691.4 5182746.9 4913018.9 7192652.5 5049733 5536385.3 5021972.2 5259846.8 5919556.4 5367502.7 9083410 0 1973387.8 4272053.2 6112235.5 3859370.9 4127528.8 5989529.5 5698716.2 6756834.5 4792037.9 4075966 3503316.6 5685698.8 6426138.8 7312948.5 5475333 5029455.3 4747858.2 7314578.4 5066850 12138893.5 4274521.9 6694367.1 1970761.6 0 0 677773 4473201.2 3675880.2 4359600.2 3084640 3217561 3466629.2 4635600.5 5544259.2 3367898.1 7319647.1 2870368.3 3613921.9 6663197.2 10631220.2 6242112.4 6178957 4597753.8 9161811.6 7261951 6277904.8 7912805.3 0 9933798.3 3061446 3898454.7 3772149.7 4962254.7 4399523.9 4460789.2 9341049.6 3728623.5 4166534.3 5110160.6 5731563.6 6683759.2 6296477.6 8099620.6 8500128.9 6075677.3 5154710 4367576.5 5787538.6 6904141.4 7655237 0 0 0 0 3230017.9 4504415.2 2124043.1 4204894.2 3999056.9 3430129.9 3470466.2 7121014.8 7352484 5116748.5 5250886.3 4064969.7 4494565.3 7616277.6 5206881 6507558.5 0 7174375.4 6580764.1 9474215.6 5485817.2 5924342.5 0 3784301.1 5019595.4 6377298.9 3101469.5 4817953.1 4711110.9 4304873.2 3147321.4 9661633.8 5055003.2 5450753.1 6753601.7 5746359.6 0 1650595.4 10277266.5 9418559.9 7171513.2 6717709.3 5553085.7 4482070.3 5011375.7 6650673.9 4202270.2 962619.3 3618443.5 2190065.7 0 2002615.9 1072502.4 4582239.7 3244854.6 4400925.7 2340165.3 5120906.8 5095456 6067268.8 4103343.6 4236534.8 5086685.2 6158664.3 10270055.5 5640449.3 3738041.7 5445535.3 4709344.3 8823104.3 10966268.8 0 0 0 3188060.7 5013607 5297390.3 3467445.7 6200315 4750057.4 6502270.3 6033208.5 6494895.5 9650790.5 6229960.2 0 8923305.3 7519402.4 6037136.2 4484387.8 5595295.1 5183010.1 4605471.6 6343147.9 6870485.2 5424433.8 6532502.8 0 0 9153893.5 760082.6 3335415.7 3456811.5 3533371.1 2445700.4 3300833.2 5842438.7 0 7702230.1 5144296.7 4234670 6117682.6 4210492.2 7866820.3 6506598.8 8149462.2 7333457.2 6266342.3 7187676.4 8803690.7 6651983.9 0 0 3773030.1 3454481.3 3698200.6 3940885.1 3255353.6 5435279.7 5371081.4 0 4392218.2 3924681.6 0 4988692.2 4913800.7 0 6580429.7 5158394.5 10849154.9 6061501.1 5931240 0 0 0 2774416.9 383.9418_59.7 - - - - - 383.9418 59.7 4 383.96_47.6 3739692.1 1594513.6 1678299.8 1703003.7 4792670.4 3227339.1 3238664 2754960.5 3566800.1 2341865.3 1886740.2 1677511.4 1772013.1 4018107.3 1579147.7 1793189.3 3307235.4 3777613.7 2809790.9 2939732.2 2514432.4 3626400.1 2818384 2473668.7 3028443.4 2483181.1 2344859.8 2122680.7 5415851.2 2711846.5 3077473.7 3063269.6 2247060.2 2682592.1 3796435.8 2474292.2 2572592.7 3845045.5 2737788.4 2206296.1 1456317.6 0 3972767.2 2531485.3 2966196.3 3962476.4 0 4952749.4 3346499.6 2980847.3 1177589.8 2663466.8 1079234.3 3097194 1652005.3 2817675.7 2577431.1 4084808.8 4376137.9 5191016.4 3228022.1 3455355.2 2291184.2 3200280.4 3377532.9 1643183.3 0 4622524 2619346.4 2456777.9 0 2971862.6 2336329.7 2655059.8 2657343.7 1794956.7 3351935.3 4090040.9 4394882.8 3896008.5 2164979.2 3548074.8 3994708.5 3035318.4 2274117.6 1849170.8 3657451.3 2295973.4 2045931.9 0 2017551 1240276.2 3976778.9 2563748.9 0 2576525.5 2369173.6 2127513.5 2043600.4 2498374.5 2574785 1477281.2 1434779.9 3566956.6 2270039 4743317.9 3646404.2 3175129.6 2519146.4 2500990.7 2676771.4 2046309.8 2599857.5 3686744.2 4363035.8 3526112.1 2259051.8 0 3129878.5 2549279.3 2091218.7 3474611.2 2707988.1 2294808 2453716.7 3329911.2 3470773 2132673.5 2673291.9 2405033.6 3279974.9 3372725.5 2656912.7 2402045.4 3245576.6 2714463.7 3643106.8 0 3240829.1 5580051.8 1840051.2 2511196.9 2562218.3 2650760 4333062.7 2230619 2229300 886682.6 1027569.7 1298782.3 3777122.4 4152271.5 2421851.5 5065679.1 3433034.6 4853603.6 3188043.6 2861129 2378780.1 3192034.9 2875495.3 1964710.3 2025813.9 2581500.2 1778659.1 2072836.2 3175896.3 2359193.5 2133317.3 1240382.5 3092173.9 0 1980240.1 2599209.1 2488360.5 2655708 4265657.7 4580870.9 2515478.6 2996165.3 2128907.2 3241545.5 2389282.6 2794140.4 0 4494464.3 1718100.5 3074708.3 1965075 2706564.6 2211991.6 2901732.8 2631369.8 3208738.1 1497868.9 3140391.3 3228854.9 2317605.7 2477872 2391109.9 1992603.9 1976361.3 2051056 3195444.1 4258762.1 3723145 7176487.3 2794059.5 2390120.1 1665712.3 2080146.7 3037794.1 2668898 3036182.4 1802530.4 1676279.7 0 2322027 1916138.1 1733268.7 0 2378779.5 2365953.1 2099142.6 3053752.8 2828704.4 4335014.8 3188295.3 3405548 2724550.5 2135464.9 3684888.9 2557128.4 3220508.3 0 2912020.7 2171231.2 3116067.5 0 2326134.8 2484379.8 3507091.5 2269651.4 2943717.8 2624845.8 2676324.2 2562577.7 383.96_47.6 C11040;C19533 Dichlobenil;26-Dichlorobenzonitrile;2255-Tetrachlorobenzidine 2M+ACN+H;M+ACN+Na Multiple NA;NA 383.96 47.6 4;4 384.1181_60.5 0 0 3241127.1 3538904.7 7366783.3 10171927.5 20162834.4 17228977.5 9979101.8 7160615.7 21863852.6 16556258.5 8805798.2 13847072 18751632.9 14953075.3 10910428.2 8670901.8 9206422.1 8957206.7 7210075.4 15984540.4 18448337.3 19994925.5 8262577.2 4284256.5 3994672.5 14883339 11914254.6 11763150 9688427.6 11057334.6 7731906.5 14000067.1 11403402.8 12138878 8244043.6 10092067.5 18933880.3 7953690 4329140.2 9018730.7 7165652.5 6888646.6 8406786.3 12900635.7 3073449.3 3228994.9 3551603.5 4343146.2 0 0 4383336.8 3898557.8 10923684.5 8229460.5 11166347.9 6729101.5 18975713 18164975 8941946.8 23531800.1 15664027.3 17127755.8 19774510.3 9637291.9 7842229.5 16285151.5 8246760.6 8986228.5 8217025.3 7268612.7 5869950.6 6818531.2 5539448.9 4949505.6 11439961 17653156.3 7771703.3 9042855.9 10652371.4 20458725.8 8506903.7 13637987.3 15172951.6 10937551.5 5499650.7 15298863.3 7369396.9 9891243.2 17960766.7 7274294.1 5097829.2 13382108.9 6222684.8 13727928.7 5309018.8 2882253.3 5115756.9 0 0 3252642.1 3198204.6 23128091.5 7379901.9 15126296.9 8638344.2 4543191.5 8321320.7 9313456.2 17830557.5 16696319.4 9405110.8 11857037.9 9420080.9 7890630.3 8013699.6 18089574 13244145 6849377.5 14269747.5 11581883.4 6721471.3 2955973.7 6519549.5 6219032.1 10968316.4 12987070.8 18711779.3 14740181.6 14467853.7 5679972.3 7116710.5 7422569.8 5459005.5 20109672.9 17922267.5 0 13865907.3 9062788.3 12410390.3 5631862.4 12187074 10762599.5 8443760.2 20671882.9 5719015 5053524.6 0 0 5960628.5 0 18249487.6 19335658.5 11991641.2 19634182.4 7257743.5 17177152.3 5804455.4 8460755.1 7809333.9 6378614.4 11192964.2 6835754.9 8987556.9 8174530.4 5348525 5782972.7 19172180.7 18040399.8 13986600.5 11913430.4 13985990.5 3515386.2 1764780.2 11845072.3 8525168.9 19665246.2 8141752.3 9805426.6 8330936.1 8970298.3 12012962.5 7178484 12629548.6 6913391.6 20921901.3 7330738.5 16608578.8 5331649.5 7240490.6 13903286.4 4265117.5 6143377.2 9992082.7 15175122.5 5289411.8 4230197 0 0 3658187.6 3490910.7 9041548.5 22349984.8 16279812.2 16481007.1 20189876.4 16829578.6 16986700.6 2385274.9 8863448.8 15442748.7 8097859 14136694.5 9347462.6 18483790 10383944.3 14449311.6 6518914.2 10868125.7 7847188.1 10300742.6 4078320.8 3982851.9 9875751.4 9520375.3 16104974.8 16809913.6 15209812.5 9198381.6 9009038.3 4377629.1 9378639.5 9211274.3 0 6500245.4 8917241.6 17490040 3087099.5 7133361.6 13301876.7 9105980.1 10557566.4 3313786.4 3415459.9 0 5598669.2 384.1181_60.5 C10546;C12420 Austrobailignan 1;12-Deoxyaklanonic acid M_[+2];M_[+2] Multiple NA;NA 384.1181 60.5 2;2 384.1799_61.9 8935346.7 0 4740053.2 5161974.7 11753342.6 5023084.9 7152624.3 9916692.5 6238231 6321997.9 8344225 10012679.4 10598967.6 7782941.9 9797096.8 10525709.1 6689082.6 7613694.3 5334046 7217110 7108017.3 6854875.1 10118864.7 8053631.7 7208721.2 3896757.4 3663704 8973113.8 6769828.1 3392479.5 8889987.1 5373384.1 8647744.7 9347974.7 5000157.3 13874624.9 6348107.9 8620977.2 10008703 8002700.4 8437922.9 6526662 6351902.3 12225537.3 14236262.4 12461014.1 11183914 10248791 4688150.3 4838157.6 0 0 1800346.6 2506618.2 9395423.8 6790598.1 10625787.3 8501666.4 6256456.8 10873560.3 6866686 6891266.7 8867778.5 11409146.2 6409464.1 7060807.2 5152725.9 11780552.1 7993494.3 6963755.3 7820783.2 7499970 8211416.6 7287892.4 0 2952980.4 11058750.3 9940983.7 8527644.6 7412707.9 7540070.6 9474470.7 5508204.8 12211050.9 10564546.9 10539158.3 8799359.5 10754727.1 7966575.1 9598024.7 7821432.4 9448938.7 7999693 6641497.5 7828720.3 12114849.2 8282304.2 3127777.5 3236736.5 0 0 3726572.6 4023147.1 7315985.8 7108424.9 10968329.3 7932271.3 7852699.3 5348141.5 7019470.9 9658076.8 10418738.8 7877978 9687055.1 7099716.6 9831478.9 8165409.9 11050938.7 9256674.7 7911561.7 9457994.8 5396782 6427802 4059848.8 8322155.2 7537395.4 3059681.6 10671048.2 10608757.5 10581173.6 10364197.4 7033262.7 7445561.2 8312778 8672520 10315795.2 10934728 1234125.5 8613738.4 13233524.4 11615446.5 7657934.8 12510641.9 11611483.6 8037294.6 8423588 3642701.7 3705959.8 0 0 3839630.1 2792232.7 8856581.9 9791391.7 7546713.9 6272370.5 7434701.9 11627493 9274947.7 8517656.1 5907103.2 7766062 10575280.8 7555755.3 4096905.1 5829513.6 8100219.8 8873685.2 7362507.9 10324959.7 13198212.8 8770530.4 10666199 2901990.1 2883953.1 8891005.3 7553891 8098651.8 7282210 6875941.8 8120320.5 8107508.9 9738738 9207641 11064834.6 8588360.7 11907955 8758336.4 12140015.1 7250814 9403874.8 11698643.2 9323463.3 7596597 7001483.5 10116310 0 1401754.6 0 0 2910731.3 3324813.2 7652571.1 4904982.8 10597712.2 10420602.9 9147603.9 9376109.1 11307349.7 8612474.5 8160541.7 9309395.2 5132887.7 9696620.5 9293981.9 8371075.4 9403528.5 10193463 9059887.9 8901116.9 7775771.1 7737443.7 2920807.9 3320282.3 9422755.7 8771570.1 8045227.3 11915149.1 12387580.5 9196820.8 8195857.2 5065559.5 10413729.8 11633635.9 0 9013591.3 9643219.4 9870413.8 8091975.3 8087854.1 9813766.4 4819570.6 10834747.5 2875178.9 3161566.2 0 8484833.8 384.1799_61.9 C10361;C14750;C14751;C14754 Phalaenopsine T;alpha-Zearalenol;trans-Zearalenol;beta-Zearalenol;beta-trans-Zearalenol;Zearalanone;(S)-Zearalanone M+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple NA;InChIKey=FPQFYIAXQDXNOR-GWCUECQRNA-N;InChIKey=FPQFYIAXQDXNOR-BTMLKLFTNA-N;NA 384.1799 61.9 4;4;4;4 384.2382_27.3 0 3113226.2 1824249.8 2511156.3 0 1673388.1 0 0 0 0 23733870.4 0 0 0 0 2245313.4 0 0 5630144.1 0 0 0 0 9552006.1 3399523.3 0 0 5380213.2 0 24803691.8 0 0 12986979.9 2035942.7 0 10823664 10649438.5 0 0 0 0 0 0 0 0 0 0 1704846.1 0 3616944 3758084.4 4054452.9 0 0 0 2826366 0 0 0 0 0 9402474.6 0 0 0 0 0 0 0 0 8583084.3 0 0 0 0 6642930.2 0 0 0 0 3925152.4 0 0 0 0 0 0 0 0 3553499.1 0 5604841.7 0 0 0 0 0 0 0 3854724.9 2781604.3 5326450.5 18707318.9 0 0 0 0 0 0 0 0 5778364.6 0 4975744.4 14912996.2 0 10697205.6 12358059.1 0 0 0 16913339.3 0 0 0 0 0 0 7105660.7 0 0 3111260.7 0 0 0 5061312.6 0 0 0 0 0 0 0 0 0 3085967.7 877598.7 4963651.3 7357663.8 10344946.3 0 0 5013700 7157418 0 0 0 0 1468604.3 0 0 0 5498408.5 0 20804316.1 0 0 0 12383008.8 0 0 0 0 0 0 15010185.9 8404391.5 0 0 0 3914939.4 1590771.7 0 0 0 0 0 1159441.9 0 0 0 0 0 0 0 0 0 0 3804156.1 1415432.6 0 0 0 0 0 0 0 0 0 6725175.1 0 0 5849821.2 1220767.8 0 0 0 0 0 0 0 0 0 0 0 0 18916798.9 0 0 0 0 0 0 0 0 0 0 0 12788554.4 0 0 0 0 6454090.3 2212570.6 2474080.3 0 384.2382_27.3 - - - - - 384.2382 27.3 4 384.2747_22.6 6410147.7 3368076.8 1032853.6 1053040 2915266.4 10902650.9 3181298.6 3692481.4 4889497.7 20658501.6 2789322.7 7263125.1 1811264.8 1565129.5 2730160 2753490.8 1493801.6 5146645.5 15216693.9 3694184.9 5213116.7 20628312.4 2684239.8 991184.5 3062680.3 2128310.1 2326160.4 8407020.1 29058070 3208434.8 3777897.4 3748697.4 8854600.6 998040.8 5070303.2 1739245.2 0 3871264.5 2026787.6 3763281.9 1113860.4 13400902.5 5181356.3 3161143.8 16223268.9 6815968.9 3821116.4 1134518.1 1967138.6 2398524.2 1874300.8 0 0 1871815.8 18585088.4 2806013 5790325.4 6689758.5 0 3849454.3 3681296.1 6891709.3 1491063.2 17980447.2 3386910.1 12800866.9 2892730.2 1738442.1 20730 4744089.7 4080758.5 4737779.8 20356818.8 12711739.3 0 4502668.1 2775377.5 11762822.9 0 3078534.5 673784.5 3840395.4 10315542.2 796539.4 12411031.2 3139815.6 11218592.4 2484522.2 6398369.3 4155218.5 10849424.5 0 10087706.9 4573680 1672436.3 1327613.1 5504954.3 0 2473032.1 1770481.6 40724.3 3493599.7 3298462.1 3762359.9 9757278 3481278 3996122.3 8636701 1766254.6 7215480.8 8833858.8 2564046.5 11402652.5 2644729.1 7877761.3 13065198.7 13274323.2 3561.8 11118346.4 8530196.9 2164368.9 3846679.9 2849627.5 1886727.9 2902686.9 4587200.4 5887490 1923867.5 205006.2 3759423.9 39857.9 30199920.1 5488974.8 2746516.3 10850.4 17780965.1 2648692.3 2197307.3 4417133.6 3322654.8 5023836.3 20991465.9 2806739.9 518802 12416862.2 4457072.7 1367242.5 4801843.8 145977 0 2186998 1522003.4 2421354.6 0 13581499.8 613763.9 602457.6 2590080.7 4025352.4 7443459.5 12213140.6 8156450.1 913290 592689.4 10790003.3 24736250.9 10566316.3 2723441.3 2859848.7 2685458.7 674943.3 11142943.6 4025318.8 458147.2 0 702079.3 0 1001717.3 16549886.6 12304267.7 17638445.7 10748092.5 1636835.7 3479402.5 5603834.2 740607.7 13488408.4 12770494.6 7714821.5 1523517.8 2855577.2 1158299.1 14008011.4 7996037.9 16352003.8 4819718.3 2389553.2 4696667.2 1427961.6 0 0 3999004.3 8666809.2 2381550.6 4663810.1 3683647.6 4906313.9 2184385.2 10972378.2 10586278.1 8365866.9 7077517.1 22863554 1880936.5 8949803.5 2858904.9 31229903.1 5928709.4 1429257 5268758.8 4322044.2 2792144.6 0 0 3089579.3 7769408.5 5281550.4 4936454 543445.7 5313338.2 12679626.3 6939192.9 2320484 1360813.8 4048885.9 5726673.5 3855392.3 7362475.1 10438693.9 3467644.9 0 3289202.4 2524861.2 3019389.8 0 4735579.5 6925793.4 384.2747_22.6 C19914 Myriocin;Thermozymocidin;ISP-1 M+H-H2O Unique NA 384.2747 22.6 4 384.2956_200.8 2099625.2 1137377.5 4201591.8 2531866.6 2483490.5 1315855.3 2345741.9 2303589.5 3218143.9 2709403.2 2355346.3 1602816.4 1592343.2 1218476.3 1201953.7 3950520 3410397.6 3496984.6 3364268.5 2514265.7 3043499 2714837.7 3598408.9 3860154.5 3563690.6 2262193.4 2937295 2857813.5 1382662 2542355.3 2225716.2 2957326.3 2168817.9 5018222.8 1828539.5 3482382.9 3163566.1 1346692.3 3398432.7 2115663.3 2700867.1 2475123.3 3605443.9 2111305.8 4144878.6 3985403.9 3138355.5 3702528.6 3911858.9 2342727.1 2019850.7 2790434.3 3311908.3 2703295.3 4636326.5 2834138 2186857.2 4597534 2098310.4 2745324.8 4001960.4 4836549.8 2381996.2 2399717.2 3356305.4 2492582.6 2525614.7 1546777.4 3416593.8 2320687.1 2095993.6 3215762.8 2124262 3257495.1 2630779.3 3322045.7 3094426.8 1921535.7 2427419.4 3380823.2 2995762.7 1322141.7 1143930.9 1736671.2 4759661.9 3147564.4 1418155.8 2257328.1 1562192 2973977.4 1663975.4 4521314.5 2748226.9 2288625.3 2329267.4 2173904.3 2629422.6 1914086.6 2620575.3 3166569.7 2469640.1 3601932.8 3703365.2 1884278 697716.1 1958846.4 3542507.3 2757589.5 1684526.4 1997079.3 2654230.1 3395109.2 1559685.4 3472934.2 1741892.1 1548567 1010562.9 3857100.3 945154.2 2320703.1 1703803 3839352.4 2255458.6 4151899 2695983.2 2071857.4 3173917.5 2133320.9 2637272.7 3088907.7 4263926.4 2894227.2 2484951.1 3206463.3 2388447.5 3902054.3 2088211.5 2931437.1 2709906.8 2864045 1769361.1 3315035.1 2966139.6 2220734.2 4314556.3 3707938.7 3062208.3 3737366.4 2162076.6 3408102.5 2733634.7 2713227.7 3338494.8 4614690.1 3174720.5 4168026.3 3327223.5 3021879.8 3144609.1 2647179.1 3857676.5 3825756.6 2012005.5 1361047.9 2993294.9 2133144.5 2633526.9 3519273.5 2523732.1 2432937.1 1472997.4 3976026.4 2617164.4 1738986.5 2022748.8 3582137.4 2416918.4 2080028.7 2673364.5 1661480.4 3208463.9 1479882 2213364.6 4696902.2 3546108.3 2319196.8 2171564.6 965784.2 1618569.2 1730023.3 1546217.3 1348504.2 2946314.8 2907191.9 2965047.2 1020641.3 2323719.3 1315778.6 3068492.1 2521551.7 3138995.9 2413743.8 4392055.2 4623381.4 2806833.7 3519304.7 2847889 1723943.5 3333752.7 2731437.6 1119322 3828000.3 2027442.1 2181339.1 1217973.9 2203754.1 655189.4 3092913.4 3062581.9 2662938.9 1855900.6 3092997.9 3329319.8 4665788.4 3179285.7 2891239.1 1819237.4 2835096.3 2479050.9 2429945.9 3863542.7 1978300.2 2763969.8 1001199.2 2980384.3 1921112.5 2567323.1 2462687.6 1530988.5 3628446.8 1732484.1 2033075.5 3258379.2 2451638 3861232.8 2196897.8 2365473.8 384.2956_200.8 - - - - - 384.2956 200.8 4 384.3112_26.2 6152053.2 1836663.7 564027.8 853245.3 4181979.7 6253192.9 5424807.9 1856859.7 6682748.2 10932219.4 4222044.2 4732804.1 4140426.7 773215.4 4650566 2085687.5 1358418.1 7282966.1 10344065.8 4034478.4 5298254.7 7532023.8 5076707 3702640.5 4585532.1 1260592.4 2104892.7 8075382.3 5921636.4 3671848.9 1919792.6 3571480.9 4450097.4 5093165.7 2633081.3 3986568.3 4293187 4370277.3 4399220.1 9466500.1 3188822.3 5400147.1 5373788.4 2811576.4 11151053 6906986.6 1512079.5 4326978.2 382766.7 940032.8 697207.6 877540.5 6202379.7 0 8357022.6 5109348 4642210.7 6718724.8 3110065.7 2219261.8 3875549.4 7851279.2 3704519.2 8694028.6 4483045 6582532.4 2884723.2 2283648.7 2561994.9 4435702.7 7081492.4 6645020.4 3516932.9 5516243.3 2544824.6 239231.1 2555278.2 2311272.2 3846590.3 4093562.8 2115639.2 3815682.7 7021557.2 2321899.1 8376416.7 2465950.5 10692554.2 4414810.7 3679341.8 3061917.8 3199403.4 1554160.8 337553 3048220.5 3007048.8 3555136.7 7080076.3 0 0 2083715.5 1413570.4 2269827.5 1985236 3843107.4 5290457.4 3925617.3 4319482.7 6611775.8 4411240.9 4474010.3 7039916 3506553.7 9580861.9 1945397.8 3829048.3 5994695.3 8323350.6 2094000.4 6156270.9 5642237.9 2516643.5 4183995.9 2913991.4 510800.6 4163844.9 7239700 3064012.8 2116205.2 1250413.8 3380131.7 2230056 15018249.1 6608704.3 4603518.8 1946819.1 10464381.1 2414704.7 0 4670137.1 4014038.6 3379385.7 7494607.6 3214274.6 3759401.2 4034449 5175507.1 2354807.3 1875051.3 2407042.2 1951758.7 567142.7 196763.7 4946680.9 3059450.7 4112238.7 4452121 4035880.2 3352044.8 2816598 5019070.7 7486477.5 4322733.1 1445866.6 2611394.8 8208701.3 8839526 2830372 3676367.7 5711081.8 3086840.7 1739945.2 3002542.7 5044434.1 124992.7 2219515.3 4569497.7 2758841.1 4640992.7 10221158.3 4584371.6 7246207.6 6439781.2 3909497.6 4103476.8 5508289.5 4285847.5 10125180.7 1760549.1 5527704.6 3953797.4 3531680.6 2309240.3 9342809.1 6438068.5 11295969.9 3972178.1 0 1527255.2 2801891.9 1761109.6 1260622 1813955.3 3379662.7 2377740.5 4340554.8 3798426.4 3114387.7 3036319.2 7242074.5 1654115.2 3052300.5 2102472.6 10826691.2 2602341.5 3723237 2787215.8 11123860.4 3070035.4 3503506.8 7291300.2 4880798.2 3515118.4 8030340.6 13870746.1 2137880.9 5358985.5 3492869.3 3000618.7 4575739.5 4078420.5 4771259.1 4142384.7 3650375.2 3471424.6 3406015.7 2935276 9638426.8 7139527 5740509.5 3057071.6 2724056.4 5356500.4 4124774.8 1433239.8 1187168.9 3192285.3 6710985.7 384.3112_26.2 - - - - - 384.3112 26.2 4 384.3344_26.2 2454174.3 3096878.8 6271152.7 6339178.9 2560079.2 1911419.3 2200172.5 2918542.6 2763904.2 1451808.2 14485666.6 3054115.1 2251125.6 1890035.3 2123763.9 2426455.8 2762449.5 2424806.8 5328842.1 2508280.4 3259982.8 3004203 1456133.7 5590851.5 2156438.5 0 2382693.6 5609386.9 1583372.6 12142431.5 2760105.7 3038131.7 21627494.3 3285451.3 1978204 18032963.5 5747442.4 2373160.8 2278220.3 3075745.3 2235312.1 2031910.4 2507524.3 2493872.2 3171630.9 3047910.8 2841250.2 2706638 3588259.8 12046478.4 4102938.3 22528442.2 0 0 3765428.5 1945008.3 954241.4 2846727.4 882987.2 3254914.3 3172415.3 7079827.6 3907280.1 2006008.6 3144208 2298085.9 2140388.6 493344.9 2540728.4 6586496.2 8476157.1 2151152.2 1769622.6 659807.1 0 0 980390.9 1994067.5 2260390.8 3586982 4852110.7 4582390.3 852135.1 1916253.5 901170.8 2875309.1 3848236.8 2655793.4 3350142.4 3802072.4 2701582.5 7606315.8 3877806.6 2551322.1 3362047.4 3170683.3 7588013.3 0 0 9711486.9 5074646.5 12465606.6 0 0 5136466.1 2308757.6 2609681.9 2837720.8 3054440 2754127.9 4684608.1 4426801.8 2712457 670186.2 16371979.5 3590779 9144846.4 11521576.9 3000150.9 875131.7 1526478.8 14098026.5 2106677.2 0 3179075.5 3246084.1 2199869 1941268.4 7737410.3 2617503.4 0 7248994.8 2577041.8 3701500.3 641606.7 4024306.4 1983321.5 0 2025898.8 4151507.6 1953396 952192.4 2696634.9 2524049.5 1649191.1 791547.7 0 0 6720041.3 5216798.8 0 0 333288.1 3104247.6 2455172.2 1212676.4 1958664.5 2672215.1 1042848.4 2822105.8 2759669.3 1131375.1 9927490 3336266 6372343.6 5542391 2918792.9 2207479.7 6699612.3 1298550.1 2435191.9 3464481 1997643.2 0 5135595.9 5153970.1 15349439.8 1855744.9 5121007.9 7418646.9 6013940.2 4091974.9 21755736.2 3654822.2 2852394.5 2833256.3 3755257.3 3770729.9 557367.7 4110852.6 1885042 2717110.2 4355966.4 3303938.2 3678570.1 192211.9 3210073.9 0 4907724.5 20696809.2 1992608.9 0 2764684.8 2685765.7 8306312.7 4854590 3732876.6 1467354.5 0 9622801.8 2720778.8 4324588.7 3251815.3 1435257.9 3070853 3625671.5 5780608.6 1409055.4 1627877.7 1951502.3 9677131.8 2382930.1 2402366.6 0 1840639 3024921.7 9747213.4 2672707.8 3096283.5 3071796.7 2181002.8 1869330.6 1991206.7 2303347 0 1763843.6 1718113 4261211.9 12370047.4 1613738.3 1259453.6 860126.2 2027011.2 0 0 7719779.5 2194460.2 384.3344_26.2 C05107;C15357 7-Dehydrodesmosterol;Cholesta-5724-triene-3beta-ol;Cholesta-35-dien-7-one M_[+2];M_[+2] Multiple InChIKey=RUSSPKPUXDSHNC-DDPQNLDTSA-N;NA 384.3344 26.2 2;2 384.3839_23.3 2427699.7 2633047.6 1298369.5 1166175.2 3616146.2 3650697.2 3007521 3148306.4 3786936.4 2975996.2 2954673.2 3143077.4 3258767.6 4172379.9 3853223.3 3553971.1 3742462.4 3226537.7 3215363.8 4271805.5 3326749.7 3947446.3 3843711.4 3650106.5 4131107.5 1350691.7 1304107.7 4072804.8 3637338.4 3322993.6 3870635.2 3354463.2 3187355.7 3126541.9 3938766.3 3351819.7 3346226.9 3272268.5 2824457 2651740 3268048.1 2668828.5 2538587.8 2786593.6 3025491 3729683.8 2638049.6 2833842.9 1187445.2 1085876.3 2023434.6 2256048.3 1338520.2 1331579.6 4296364.3 3671110.7 3803349.6 3961193.4 3895061.2 3332516.6 2832252 3807839.7 3510278.7 4238262.8 3436202.2 3874528.1 3137086.4 3383195.6 3133611.1 3149736.3 3159748.1 2842207.2 3126434.4 2951973.7 1819265.3 1214336.7 2973151.3 2955042 3005142.2 3201648.5 4249290.5 2718513.8 3466203.2 2966964 3202759 2397575.9 3117110.9 3041379 3723066.7 2733548.6 3480955.7 3024969.2 2870754.3 4090735.6 2803510.9 3009211.9 3165904.7 1049896.9 814631.1 2278884 2436806.4 1092927.2 2187742.8 3778173.1 3043627.4 3032855.1 3106068 3179586.5 2467660.4 2215317.8 3780666.1 3444775 2721157.8 3282403.4 2337455.3 3118274.1 2464028.1 2465825.6 2953085.4 2838061.2 3416752.7 2912869.6 3137204.6 975572.9 2783517 3081188.8 3580700.9 3114839.1 4037157.6 2776286.1 3152162.1 2488552.4 2553958 3291721.3 3824066.8 5624837.2 3561034.9 0 3137100.5 1848224.8 2912799.4 2833011.5 3536899.1 2743713.3 3799665 3044893.1 1045554.7 2550884.7 1855420.3 2005339.5 877553.1 1232792.8 4603142.2 4046546.2 3545409.2 3649337.9 3926108.6 3155349.2 3206704.8 2823697.4 3229422.2 4182506.9 3458742.7 3492416.9 3618614.6 3972351.2 3168816.9 3359070.2 3299986.3 3427803.3 3423585.2 4026018.2 3486732.8 953984.1 1156472.7 3258524 2899587.2 2546966.3 3376147.3 3738112 2927294 2184168.5 3112588.2 3261834.2 2547490.1 3452000 3801279.6 3085067.4 2722121 2918242.1 2569223.9 3489795.9 2954374.7 2395101.3 4043812.4 2835165.6 2158704.6 2574000.1 1737003.9 4241882.6 832679.2 991558.3 3291785.4 3538157.2 3252792.6 3697957.3 3249121.7 3952558.2 2867242 4378896.8 3344511.9 2649041.3 3238958.2 3484387 3184307.2 3296404.6 2273386.5 2788352.7 3461996.5 3103715.1 3190349 2422428.7 1182433.1 2833926.2 2661061 3162100.4 1985834.6 3067521 3703136.9 3468075.6 2855269.2 3037601.5 3120961.2 2584779.7 0 2281541.8 3632766.4 3491779.6 2791691.1 3197069.2 4025363.1 3572466.6 3687856.8 1214776.6 1997690.1 2367345.8 2656407 384.3839_23.3 C08323;C15398 (15Z)-Tetracosenoic acid;Nervonic acid;(Z)-15-Tetracosenoic acid;1013-Dimethyl-11-docosyne-1013-diol M+NH4;M+NH4 Multiple InChIKey=GWHCXVQVJPWHRF-KTKRTIGZSA-N;NA 384.3839 23.3 4;4 384.762_55.8 55022069.3 41596959.9 47012839 46649661.5 60569341.6 68160487.4 65342484.7 60564759.7 64735345.9 62264075.2 67150130.5 62313369.4 62342650.5 64389732.9 65018425.8 63770054.8 62410747.2 61691749 65470883.9 62862635.3 63625434.4 64905701.8 66314025.9 67885311 66791270.9 49248097 49813588.4 58345683.6 70150499.8 72422555.8 62454839.3 66489357.6 65375519.1 61597754 69838818.5 63319091.7 64560111 67298815.5 63437490.3 61301189.9 69440703.2 65358084.6 66801138.3 62119850.4 61203475 70019091.3 62772311 60892018.3 48533588.1 48019148 42263416.9 46191169 54911419.6 56898796.3 62095477.9 65015938.4 61291508.5 62482382.2 70884994.8 63281195.1 68941054.4 69170903.6 67122604.9 60144906.8 67477070.4 72311680.9 65651975.3 62333915.1 70340648.5 69280394.5 62258033 60378212 59671416.2 68476883.2 53963154.6 53791285.5 63544432.6 67596514.6 62826000.8 67606070.4 64748107.2 70076336.3 79117308.3 62343512.2 64443441.9 60134319.2 59964762.8 63570871.3 62761393.1 57392241.7 69675849 62805605.7 51792734.6 70040307.9 61724550.6 61456554.1 60336879.8 46181803.2 45471913.8 43541552.1 44432192.6 49421860.1 49126037.5 67984985.2 65995600.9 62229104.2 67285160 59759734.2 65748811.5 68892302.4 69484971.5 65014057.4 65988348.7 62692775.8 68122565.5 59852811.5 63749249.9 60413701.3 62456348.8 61515395.4 61004491.4 67924668.7 64833385.2 49790580.6 64454867.1 59152138.5 96724318.9 60002852.5 59614960 61985139.3 60493589 59910503 68611780.5 63889682.1 59345052.4 62112265.8 61607318.8 0 62482583.3 62179278.3 62903613.5 61600897.1 60638153 59655064.1 65533559.5 72522438.5 59570128.2 60290019.9 55071462.5 45713590.2 56777585.1 33069691.9 59417128 59151956.1 55908408.4 66527035.9 61188423.6 58030180.9 53253652.5 69144977.4 64004694.9 62051524.9 64643744.7 61725181.1 69003383.3 73944921.5 63780965.6 62383276.8 66841241.5 67337117.3 65568139.3 65472200.6 66459562.8 55529468.2 40155336 64764939.9 65332173.4 67013833.9 64068252.5 68705976.4 65207960.9 64764027 61074200.1 64919927.3 60658573.7 61793463.4 65516227 59332904.6 64838817.7 63529544.6 60573760.7 62801238.8 58473548.1 61506400.3 66655599.2 66131715.4 62925198.2 61618355.5 45098946.3 45106212.7 49797498 48213693.8 64855527.9 70885726.7 67336679.6 66213427.1 70333736 68634087.6 66059590.4 65007774.8 67229817.9 69404825 66434091.6 66932009.8 64870761.3 68873120.6 65700801.4 64860017.8 61395666.9 65885401 66068449.1 67768775.8 52780871.7 50722454.6 64452481.8 66095439.4 68840395.4 65198752.6 61061416.2 63080907.7 63514977.5 53143819.4 61062470.1 59706027.1 0 61171355.1 60512146.7 65375645.6 63573172.2 64538431.2 63710629.5 65105362.9 60579397.7 47006370.4 45508304.5 41149032 61734616.8 384.762_55.8 C00773;C18146 Pepstatin;Oxychlordane M+2ACN+2H;M+H-2H2O Multiple NA;InChIKey=VWGNQYSIWFHEQU-UHFFFAOYSA-N 384.762 55.8 4;4 384.8453_59.3 0 8843692 3680670.8 0 0 0 0 0 0 0 0 1783582.3 0 0 0 0 0 0 0 0 0 0 0 0 0 2557060 3198684.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3203923.9 0 5121481.9 7924435.7 1970092 4481319.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5003382.5 5347962.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4698285.5 3269175.3 6534843 5123950.7 3041544.3 4524070.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5356750.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5282513.8 0 10404361.1 5119602.5 5796728.6 1755938.3 0 0 0 0 0 0 0 0 0 0 0 0 0 6623358.2 0 0 0 0 0 0 0 6782376.5 2795066.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8647593.1 4438510.8 2258871.6 5083685.9 2044554.4 4367946.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8174425.6 5863358 0 0 0 0 0 0 0 1032281.2 0 0 0 0 0 0 0 0 0 0 0 4447429.8 4165997.5 6968347.4 0 384.8453_59.3 - - - - - 384.8453 59.3 4 384.9457_61 49095338.9 0 0 0 42731035.8 55609573.5 24029732.6 13306208.1 39392821.4 33925829.9 25046469 20141545.7 36863536.7 34410581.1 21168409.1 40085842.1 42166634.1 44571710.1 36006172.4 29588057.3 34071200.4 33452551 35343954.1 36017883 52212063.1 0 0 10028567.5 46769873.7 73065444.7 30987923.6 57944440.6 35830638.9 25757433.6 43300795.1 24429351.1 41772772.1 36896641.8 14460413.2 36744005.6 60875616.9 47958943.7 51832232.7 39909414.5 23299810.4 33896242.3 43034155.1 47201556 0 0 0 0 0 0 36726678.3 59420259.9 28685729.7 35046546.2 55818862 25210848.7 53490078.7 40514671.7 37579638 24207489 37275154.7 48727297.5 56125486.1 23471952 61720580.4 52187589.9 42832240.3 36183376.7 34046721.3 47052270.5 0 0 40722266.5 31350872.9 35744402.2 40211792.2 37379723.9 30040775.9 58617452.4 21748438.4 33260436.3 25462058 30263830.5 27532211.7 34513160.7 21668543.4 41648432.6 33461282.1 11404316.5 55047088.6 47296220.3 20635058.2 27543378.7 0 0 0 15210085.1 15497532.7 15634219.7 27189930.6 35321852.8 24685183.4 34192773.3 27818548.8 47436689.3 39278673.4 34862765.2 27528431 31386629.2 28755315.3 40159902.3 26821574.4 33821510.4 24375277.2 25225035.3 32534044.7 29705110 33753722.7 37420312.9 15061191.5 33908444.3 31375167.1 47745667.3 27033367.7 24927489.6 24559156.6 26103844.2 29957699.8 34315081.3 31779047.7 31899446.8 26169895.3 24891972.1 165803918.1 26759033.7 34032368.4 30439633.7 29858062.9 25913349.5 28225905.5 31009253.8 36443783.7 16918792.9 17842622.7 15954226.9 0 10934147.6 0 30191979.6 21424235.7 56383237.6 33583510 53112136 18169244.6 23489656.3 60724348.6 47690375.2 48916859.2 41068331.6 45640512.5 64730846.4 55112547.7 47516610.7 32921370.7 22184036.7 39523932.5 26746766.9 38584332.9 29860267.4 2095696.8 0 35931108.4 46013182.6 28375211.6 32885998.5 46822198.1 48393426.1 31159740.7 23103029 36550230.3 17701143.6 32583664.1 20613885.6 25211643.6 24161651.8 43278717.1 26003088.5 24920616.8 26221454.7 22378015.5 38109568.2 24874991.6 2642034.9 2983746.9 0 0 0 0 39047409.1 51483880.7 30155434.9 31524380 41631492.1 35515534.7 24505494.5 53786663 38719581.5 49600118.3 41206237 39288047.9 40808343.9 44392977.7 36730767.3 32997106.3 37136432 39027805.2 42767996.9 46979959.2 0 0 42220849.3 31111062.3 50644642.3 25518160.2 23575271.7 33392574.5 37108598.7 9917004.9 28954052.7 31793602.7 0 36920560.7 28605212.5 16594053.3 37738461.9 46518045.2 30064794.1 57515502.9 24483116.1 0 0 0 39234306.3 384.9457_61 C13622 Dibromobisphenol A;33-Dibromobisphenol A M+H Unique NA 384.9457 61 3 385.1213_62.7 0 0 0 258752.5 2040908 3474286 2818682.7 4073034.5 3273123.5 2090192.4 6388679.7 2839763.2 737111.2 1340477.1 1859037.8 4169526.1 2746785.5 769996.9 824258.3 2363000.4 1271158.2 1816204.4 4779724.4 2088203.5 2700118.7 0 0 4708358.2 1165567.3 1404624.3 2037378.3 1539861 3626653.3 2742587.9 2515454 5092254.6 1597875.4 4004664.1 2329987 1365742.7 0 2117654 1852983.2 3758359.2 814651.1 1405382 625962.7 0 0 0 0 0 711617.5 680680.6 1190745.9 936222.1 2804843.3 1812806.8 4595911.5 2144408.8 868765.5 3210380.6 1839197.6 3201895.7 5878038.8 4814875.6 2309146.9 3135754.9 894703.4 2645039.1 3798409.1 2864817.3 3201366.1 949859.2 0 376961.7 1600743.4 3799291.6 1063001 3538563.4 3306275.4 2897631.9 5516380.3 2057599.7 3698536.3 1592317.2 1876087.3 3868862.5 830672 1422198.8 2639187.4 1988868 503771.8 1858511 2408352.1 2424631.8 983764 0 427840.1 0 0 0 503216.6 3491492.1 853330.2 2325965.1 928122.4 787209.6 1648590.4 3203793 1758040.9 2640396.4 1648741.7 1580955.3 1405329.1 1737769.3 2150036.7 2299174.9 2185928.8 868397.5 2291667.2 1810157.3 1830627.6 0 3611004.9 762033.8 6860412.4 1887195.7 2701126 2736504.3 3780791.3 889857.2 2059916.7 3493508.2 2037033.3 3047111 3294104 0 2192100.8 1159193.8 1566987.4 4471853.9 2374167 4026876.5 6683253.3 2890616.4 963134.8 938589.4 0 0 3018205.5 0 3127723.1 3539044.3 2745613.1 3142878.7 2064551.2 2551868.3 536022.5 1656324.1 717089.5 1374614.3 1607999.8 1956252.3 1749781.4 4584496.6 5091572.7 1266231.4 3358774.1 5846810.3 2087169.1 2094672.6 1876437.7 978164.4 0 1608202.6 2653811.1 3510531.6 556969.2 2089048.2 1068432.7 281088.1 2090946.8 617014.3 3064155 1664711.9 3220147.2 3101565.2 3559521.3 4368605.8 800943.9 2044850 379652.2 1138761.3 3536511.3 2424378.6 689538.3 0 0 0 0 486105 1156565.5 4300099.5 4111950.1 3221346 3121693.9 3273319.1 3237454.6 3892831.7 5850673.9 2491410.4 639991.7 2432404.3 1047895 3043510.3 1483717.4 2441072.2 4530983.7 1792857.3 831667.2 1311369.1 444351.9 0 2140151 1637957.1 2572759.2 2971110.3 2273718.8 1044299.6 1134552.5 335546.4 1218528.7 1327637.9 0 2265096.4 1348303 3271223.8 4898139.6 1637207.9 2354447.7 1466754.3 1560297.1 0 0 0 0 385.1213_62.7 C08197;C12311;C15772;C20492 Neostigmine bromide;Neo proserine;Saphenamycin;DIBOA-glucoside;24-Dihydroxy-14-benzoxazin-3-one glucoside;Pelargonidin 5-O-beta-D-glucoside 3-O-beta-D-sambubioside M+2ACN+H;M+H-H2O;M+ACN+H;M+ACN+2H Multiple NA;NA;NA;NA 385.1213 62.7 4;4;4;4 385.1539_45.3 0 0 2085650.8 3751453.9 0 0 0 0 1755325.7 0 0 0 0 0 0 0 0 0 0 393592 0 0 0 0 0 3548309 3925538.7 0 4349268.9 0 0 0 0 0 0 0 0 1491650.4 0 0 0 0 0 0 0 0 0 0 4239188.3 2500357.7 0 0 2450086 6863157.5 1342639.2 0 0 2132571.4 0 0 0 0 0 0 0 0 0 0 1741861.8 0 0 0 1197652.1 1565455.7 4181589.6 1383381.5 0 0 0 0 0 0 0 1314436.2 0 0 0 0 3822135.6 755260.5 3214076.2 0 0 0 0 2300824.1 3254835.8 2505777.1 1971667.8 1057325.6 0 3705738.7 2961177.7 0 0 0 0 1164766.3 0 3818393.2 3293277.2 3067278 0 0 0 0 0 0 0 0 0 0 1388230.1 3176933.9 739435.6 1382090.5 0 0 0 0 0 383517.6 0 0 928348.2 0 0 463651.2 3216623.8 1012951 0 0 0 0 0 0 4515808.8 1006667.2 0 0 5709685.1 3561638.1 0 0 1477318.3 0 0 0 0 1047772.8 0 0 0 0 0 0 0 2257148.9 0 0 0 0 0 4722762.9 2942303.2 0 0 0 0 1631578.9 0 0 0 0 0 0 0 0 0 0 0 0 2089574.1 0 0 0 3078726 719369.2 0 0 3182137.3 3146602 0 4825883 0 0 0 0 0 0 1839751.1 0 0 0 0 0 0 0 0 492299.1 0 0 2475564.3 1292470.4 0 0 0 0 0 0 3432816.3 3493037.9 0 0 45371.8 1046243.9 0 0 0 1662493.1 0 0 0 1975693.6 3831302 0 0 385.1539_45.3 C10632;C11645;C14853;C18605 Acronycine;Acronine;Lamioside;Benzoapyrene-78-dihydrodiol-910-oxide;78-Dihydro-78-dihydroxybenzoapyrene 910-oxide;Pyriproxyfen M+ACN+Na;M+H-2H2O;M+2ACN+H;M+ACN+Na Multiple NA;NA;NA;NA 385.1539 45.3 4;4;4;4 385.1832_17.4 0 20253.6 0 0 556883.1 476799.9 2144599.8 2457958.4 473903.9 350658.2 61073.4 0 82009.9 68776.4 1331434.3 0 456490.8 92815.1 68235 422624.8 314815.8 0 0 80364.9 57518.4 0 0 0 33565.2 15828.2 77354.2 60323.6 0 1644817.1 619336.1 84797 822499.5 958031.8 1324075.4 49735.2 3458502.2 370432.4 69043.7 536880 135102.2 186238.3 57634.4 28183.6 0 0 0 0 0 0 0 34485.3 0 0 0 0 10044.9 1694072.1 17598 0 0 1091390.1 45229.6 0 379278.2 1079098.6 1724760.3 6091.2 37457.6 0 0 0 546475 0 0 1241020.3 1839918.1 0 30144.1 465285.1 0 0 0 2305601.9 0 13022.3 0 0 0 0 19180.3 1857506 0 0 0 0 0 0 0 0 0 0 108191.9 15281.6 0 18735.6 593459 419393.7 1019519.7 8813.3 29101.3 571114.3 77101.2 9970.9 0 470194.4 132371.5 40719.7 62951.5 0 485730.6 78978.6 133557 182550.5 0 2191465.4 0 0 68453.6 47935.3 75728.8 0 133066.5 127497 0 1076438.4 1222118.3 128503.4 450472.1 964722.4 3218330.5 0 0 15544.7 0 0 0 0 0 0 589846 0 117167.3 739411 178040.1 202784.8 201999.8 252441.8 570616.4 155261.3 273340.9 1881402.2 178151.6 193787.2 1919345.3 0 776638.5 655102.5 0 47108.3 0 656593.4 156815.3 0 260310.7 108698 161795.8 262434.1 82399 292473 186903.3 142185.4 0 146830.4 0 0 1150012.2 0 155122.5 238149.6 117521.1 0 0 0 0 0 0 0 255002.8 0 0 0 0 0 0 0 182998.9 0 0 0 192707.5 0 0 0 532837.6 0 0 140268.2 0 0 0 0 0 0 773945.6 0 0 116463.4 557250.1 1295087.2 160924.2 161125.5 0 0 0 125496.9 0 174940.1 385259.1 0 0 0 0 385.1832_17.4 C07410;C12677;C14636 Pyridostigmine;Acrinol;Ethacridine lactate;9alpha-Fluoro-11beta17alpha21-trihydroxypregna-14-diene-320-dione 21-acetate;Isoflupredone acetate;U-6013 2M+Na;M+ACN+H;M+H-2H2O Multiple NA;NA;NA 385.1832 17.4 4;4;4 385.22_30.9 0 1834732.1 1928461.1 1220463 0 0 0 0 0 0 3330700.5 0 0 0 0 0 0 0 0 0 0 890065.4 0 1972855.1 0 1483398.1 1163400.3 0 0 0 0 0 0 0 0 2966395.8 1438980.4 0 0 0 6861686.2 0 0 2635659.3 1707435.2 3557646.4 0 0 1272348.7 1175707.6 1477204.7 2584522.5 1803271.3 2611502 0 0 55922.8 0 0 2144593.5 0 3865621.2 0 0 1847434 0 0 0 0 1670802.1 0 0 0 0 1269059.8 3620929.5 0 826916.5 0 0 2664334.3 2527650.1 0 0 0 0 0 0 0 0 4046640.2 0 0 0 0 0 0 498083.6 829082.5 1882462.4 1602776.8 1054160.1 419626.9 0 0 0 1901367.2 0 0 0 0 0 0 2023942.5 1880930.4 0 4461038.6 2638731.8 0 0 0 4108153.4 0 2165891.1 0 0 86824.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 639846.3 0 0 0 2157880.5 3163088.3 4384522.9 2910797.4 0 0 0 0 0 0 0 0 0 1660093.7 0 0 0 0 0 0 0 0 0 0 0 2275638.2 0 1778065.6 0 2761287.9 503852 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5325455.8 0 1397698.2 2454951 377113.4 1549796.8 1407757.6 0 0 0 3310397.6 0 0 0 0 0 0 0 0 0 2131435.5 0 0 0 0 0 1288018.8 1666348.3 0 0 1629741.3 0 0 0 0 486339.3 0 0 0 0 0 0 3720940.1 0 2194217.2 0 0 4909375.4 1461254.9 1913571.1 0 385.22_30.9 C14998;C15197;C20513 17beta-(1H-Imidazol-4-yl)androst-5-en-3beta-ol;17beta-Pyrazol-3-ylandrost-5-en-3beta-ol;6-Hydroxytryprostatin B;Desmethyltryprostatin A M+2Na-H;M+2Na-H;M+NH4 Multiple NA;NA;NA 385.22 30.9 4;4;4 385.278_25.4 0 0 0 0 0 13762332.8 1775107.1 0 0 3787027.6 0 7399917.6 0 0 0 0 0 0 0 0 0 3596662.3 0 0 449216.7 0 0 0 1874435.9 0 0 0 0 0 620756.6 0 687320.6 0 0 0 2057706.1 2438834.2 784519.2 0 397411.2 6749611.9 0 0 0 0 0 0 0 0 4758923.8 0 0 489570.4 0 0 0 0 0 235717.4 0 0 0 0 0 0 0 848598.7 3398399.6 0 0 0 0 3804031.9 0 0 0 0 0 0 2048394.6 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 4168332 0 0 4004605.6 0 0 0 0 0 0 0 0 0 0 339803.7 0 0 0 0 4942325.2 0 0 0 0 0 0 0 0 0 441844.9 0 0 0 0 0 0 0 0 0 0 0 0 2182681.3 0 0 2497203.8 0 0 0 0 0 0 0 3556144.9 2860907.3 0 0 0 0 1571537.6 0 0 0 0 0 0 3114100.9 0 0 0 0 0 0 0 0 2681735.1 3530664.7 0 0 0 0 0 0 527776.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354738.5 3998072.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1199916.4 0 0 0 0 4795631.1 385.278_25.4 - - - - - 385.278 25.4 4 385.2986_219.8 5047412.4 5168900.7 2361829.8 3702712.2 2670006.4 4349297.3 6460361.5 3693397.9 5193193.2 1178946.9 2870605.8 3362970.8 7487940.9 3633225.4 2584963.8 2197897.6 2613794.6 2220653.7 1667765.9 2177626.4 3829268.1 1883908.2 2426906.9 2286126.1 1427483.6 1629325.6 1978053.1 0 2616841.7 0 2620402.4 1173468.4 1889070.7 400486 1043876.3 2691269.3 990844.2 1494614.8 1259683.1 2234552.9 1478784.8 1678208.5 1494728.7 1018912.2 1077514.6 1037903.6 1682123.9 1025292.5 1505091.1 1312041.4 0 2921837 3247103.4 4694670.5 3432014.2 6344613 0 2374159.9 2914715.8 1551049.5 3894734.7 2347593.7 1664428.1 1759923.6 1011724.6 0 2722775.1 2677187.1 1755506.1 2430280.5 3377271.9 3845917.2 3046020.2 535631 2402433.6 307950.3 105114.8 2644047.3 0 2778465.9 3284850.6 752914.6 394346 1124412.7 1676382.3 1929848.3 3970645.1 2079305 1374392.9 3128184.6 0 3005852.5 0 991913.1 2429144.4 792998 387956.3 1566099.1 1085158.6 0 0 0 2305392.8 2147028.9 2686146.3 3500058.6 1110577.8 2762191.1 0 0 1946540.7 2511421.7 1862166.9 3520540.8 0 2289180.4 0 2768018.6 2740615.6 0 1612848 1235984.1 2356226.7 0 1161204.1 0 317861.8 0 4928257.3 2203327.5 1042465.2 0 0 955624.4 0 3074783.3 787707.9 1912275 1831571.6 1931432.4 0 0 1203319.8 688705.1 0 0 1099543.3 180343 0 3256177.3 1623834.8 3114592.2 9124574.6 1345521 0 2590243.3 2789506.4 2651657.8 1550969 2599783 1708229.6 0 2063676.4 0 3721088.9 0 3637443.1 487369.3 1809258.6 1105404.7 1543511.9 716663.6 447797.8 2926482.7 3117649.7 2843854.2 247281.8 1414776 2984505.9 1207885.5 0 749353.4 0 1961694.3 1588297.2 2040317.1 0 2821601.3 698450.4 2583498.2 1945022 2293856.2 1505338.5 1771782.5 0 1604709.1 1763721.2 1026982.6 0 2051773.8 2402224.7 2815150.1 2538740.5 0 1808609.5 3093208.3 0 941044.2 1681973.7 0 2408015.1 0 0 2793236.2 4871361 0 2044311.6 1153899.8 2531358.7 3816728 0 1770437.9 2095067.9 1428374.6 788244.8 0 0 0 3311274.4 1614976.9 3742412.6 3182911.7 0 3510876.8 360742.2 2025828.7 3291646.8 0 4870907.6 0 0 1297349.8 0 428040.8 1986136.7 662136.7 37217.1 385.2986_219.8 - - - - - 385.2986 219.8 4 385.3051_27.3 2359539 0 0 0 581465 3501637.8 1170837 2649100 4626369.8 2249752.4 3172176.5 4674410.5 1400514.8 2975775.7 2138484.5 2195031.6 1537548.5 3050304.1 8614270 1057160.7 5003665 2812820.3 1628927.3 0 5311088.8 0 0 4698562.4 2557976.5 5287089.9 2831517.5 2232757.6 0 3193762.1 1282048.7 1883276.6 2757951.8 4466228.4 2106148 4957423.3 3403313.4 6013081.3 2291339.4 3208891.9 3648668.3 5321036.7 3537344.7 1264535.6 0 0 0 0 0 0 5289928.9 1450929.2 3333624.5 8385278.7 3045390.5 2527581.2 3299281.5 182850.4 5272031.5 1252002.8 5195302.4 0 2865135.5 1002590.4 2104916.6 3163998.1 2763443.9 3925957 1895788.5 4194129.8 0 0 1220774.3 3699087.6 2610540.4 2751971.7 4148214.5 1953472.9 3297687.5 1485918.4 2195687.3 3644288.7 4212797.3 3625522.8 1987361.6 1738282.5 2585643.5 0 0 3937854 5363730.6 3764677.2 1863746.8 0 0 0 0 0 0 2340529.9 2544879.1 3593053.8 3152221.2 3008850.5 3923813.7 0 1593310 4115423.1 3020633.8 3792940.1 0 4143802.1 0 0 4386933.3 0 2512169 810790 1113372.5 0 2401321.2 2951623.3 865003.4 0 0 2496043.8 3185253.3 4256246.5 2281652.3 3117771.9 3182402.6 1880863.5 2915910.3 0 3238116.7 6368202.7 281817.1 7082082.6 3045216.3 3266543.5 0 6017802 0 0 0 0 0 0 3166917.2 1737526.4 1574488.3 1662979.8 1501188 2393928.9 0 3080716 5615764.5 1731390.7 0 2213959.7 5599794.1 3598092.3 2871545.7 3323809.2 2196021.8 2175131.8 0 3733536.3 4565047.4 0 0 1672065.9 0 3538225.9 2480969 2527093.8 3490499.2 4472964 0 0 376481.4 0 7260560.2 1720945.9 3353318.9 1096842.5 3612256 0 1547942.1 5350142.7 7300459.8 2396417 0 0 0 0 0 0 2043126.1 11725180.4 4215970.2 2527152.6 0 1778981.2 3218555.5 0 2322703.4 0 3366523.8 2571171.2 0 3392782.2 3446012 3458456 2729048.1 3183576.6 0 3470384.6 0 0 0 3705116 0 0 2366759 2917300 3402552.1 2906739.4 3795842.8 2410779.9 0 3298604.6 2978934.1 4512413.5 2783935.7 0 2213699.3 2929394.1 0 0 0 0 1070497.1 385.3051_27.3 C08281 Docosanoic acid;Docosanoate;Behenic acid M+2Na-H Unique InChIKey=UKMSUNONTOPOIO-UHFFFAOYSA-N 385.3051 27.3 4 385.3141_26.7 0 0 0 0 0 1136947.4 977786.3 0 0 0 0 1763798.1 0 0 0 0 0 0 0 0 0 1881763.2 2503781.4 0 4270446 0 0 0 3600212 0 0 0 0 0 0 0 0 0 2659601.8 0 0 0 998951 0 1131415.4 3128074.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2012767.2 0 3208901.8 0 0 3006903.8 0 0 0 0 398752.9 0 0 0 0 0 0 0 0 0 0 2002326.6 0 612495.1 0 0 3378492.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 955430.5 3579896.9 0 0 0 0 1925883.8 0 1127635.4 0 0 0 0 0 0 0 0 0 0 0 0 3401215.9 1654735.4 0 0 0 0 2701562.5 2592552.4 0 0 644164.4 0 0 3154138.5 0 0 0 0 1489423.4 0 4853517.4 0 0 0 0 0 0 0 0 0 0 0 1622727.8 0 0 0 0 0 0 0 3406573.2 0 0 0 0 0 0 0 0 0 0 0 0 1792441.5 0 0 1068186.1 0 0 0 0 0 0 1942859.9 0 0 0 4766746.8 0 0 3081098.7 0 0 0 0 0 0 2673028.9 0 0 0 0 0 0 0 0 0 2981396.3 0 0 0 3735221.1 2962109 0 2440636.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2198697.7 0 0 0 0 0 0 0 0 0 332603.7 385.3141_26.7 - - - - - 385.3141 26.7 4 385.3316_26.2 0 0 0 0 1361233.6 3808753.8 1461257.7 2348948.6 3733301.3 3629290.9 0 2754157.9 2160772.6 3881045 1840720.4 1779425.5 7320708.1 3777762.1 0 2575097.9 2386083.4 2466499.4 1154163.1 0 2406737.5 0 0 0 783044.8 0 1228565.3 739989.5 0 0 8660798.2 2301983.3 4332967.7 3212258.7 2018327.2 2883886 259222.7 1907001 2802450.7 3585155.3 1723583.9 3476767.3 2842937.7 2184982.7 0 0 0 0 0 0 0 3685273.9 0 0 4170011.9 3645250.5 2734464.6 0 0 2337819.2 1940784.1 1911211.2 0 3438140.9 2995755.2 1615825 3005277.2 5613860.8 1851266.3 3648347.4 0 0 0 2441497.3 0 5180955.5 2765636.7 1947084.5 3032529.6 1399343.5 2325911.5 0 2469216.9 690363.8 2011819.1 4751477.3 1927707.3 0 2572267 867930.5 2856361.5 1992263.3 5194217.4 0 0 0 0 0 0 2128727 4193465.6 2466506.2 2038157.4 0 2776886.9 0 6176786.9 1461314.8 2861700.1 1761509.9 2275732.2 10782290.9 0 0 3145663.2 0 2379167.4 3123316.6 2506398.2 0 0 2602509.3 2882764.1 0 2297844.5 1832445.1 2078268.7 0 0 2129203.8 2053065.8 2878861.3 2164205.2 0 1590516.2 1461312.7 1781012 1591024.8 1754255.2 1059337.2 0 0 0 0 0 0 0 0 1925544.2 2287309.7 3392716.3 2651705 3267371.9 2751750 2982051.2 2714066.1 2480520.1 2804574 0 3253325.9 2147083.6 13789830.7 2945953.8 2307803.4 2336004.8 3607535.1 2255764.2 0 1435152.3 0 0 2148404.3 2304503.2 2072831.6 2966965.4 1856683.5 3557724.3 1732141.2 1896024.1 2500091.8 3289113.8 2901085.1 0 2377297.1 2307370.1 2387141.2 2012691.6 2505030.8 0 3410207.5 2581753.3 2127193.3 0 0 0 0 0 0 0 2249532.3 5669576.3 0 0 2164463.9 0 0 2286287.5 0 0 2650094.3 0 1981030.8 0 0 2056534.3 1520713.3 0 2937494.2 0 0 1110063.2 0 0 0 1762454 0 2246447.9 2353987.3 0 1533798.8 0 9074382.8 1908254 0 0 0 0 4166162.9 0 0 0 0 2799453 385.3316_26.2 - - - - - 385.3316 26.2 4 385.3465_26.4 13865741.7 11534068 12399380.1 10763147.3 16984551.9 10269021.2 9999905.2 16083785.1 14011537.2 15068841.6 48455944.8 9997816.7 10913730.5 9933390.1 8997363.9 13204183.6 18636629.6 17806171.9 20039999.4 19948573.5 17368125.1 12202692.1 9133430.8 23620192.2 15046088.5 12636214.5 15579663.7 23047926.4 11838843.5 42327495.7 20814156 17291850.4 36197584.1 15965915.1 11283755.9 27923096 27455203 13261389.7 12497966.5 15925430.4 10029792.8 12959507.8 14456385.7 17378522 15032372.1 13064755.1 21028030.7 13017469.2 12990202.5 12672416 17752809.1 12086023.4 9122820.4 8567498.1 10355479.5 12809150.5 15336590.4 13196993.9 3635651.1 9410132 15803647 28059254.5 13107640.6 8900618.3 18587689.6 23488853 21633541.2 15242429.3 15282772 16945606.9 39013797.2 23325574 5885639 18667900.9 16008891.8 13817135.9 8611026.7 7286080.7 19611319.5 18530364.6 20943313 10533884.7 11317745.7 12910825 14707028.7 26387241.3 14931727.8 12807099.1 10242590.6 15083430.9 11065015.7 32034913.9 14254625.2 12846722.5 15179123.4 22361707.4 24639704.7 16257440 15341444 18566044.2 10829153.8 12428592.6 14847738.4 9395422.2 15107973 11967799 14649685.4 11828329.3 19672975.3 16111481.7 9896903.3 14376453.4 11935118.1 16519053.6 45058897 10014169.6 23142102.6 30645820.5 14588124.2 18207599.2 9247716.8 37682821.6 17774326.7 13798028.5 18527609.1 23923860.2 8999587.3 16736979.7 35008479.2 14925402.1 12653449.7 25891780.1 22374096.5 15213457 13761771.5 13441991.7 12078238.7 3100949 16172218.4 20790436.3 14549553.9 14536283.8 12862480.1 15191399.4 17954019.8 19160882.2 3064738.5 3216063.9 13307957.5 17584457.5 0 1834625.4 8410504.6 14427418.5 5146352.8 6897517.1 13626229.7 13023493.7 16359721.9 24484502.9 11926180.9 10965171.6 23070575.4 22123330 27898476.7 19214974 19527697.6 18934094.6 27770217 15193408.7 23145927.6 12650649.5 7766398.9 13146100 18381022.1 23293680.8 37943266.9 16968030.4 26596003.6 11532307.3 19098423.2 16039460.7 13152233 16686344.1 15960681.7 15037985.7 16806325.9 16811383.2 12437689.5 14310020.4 10825008.4 14316615.4 20728718.9 17328482 15867950.9 12495773.2 4302005.1 2855541.5 22010975.8 12320918.1 12209947.9 11642701.7 14160712.8 16297344 8603118.8 13105508.1 15329388.7 15357059 11973509.7 32887195.2 14664113.7 18097738 16123690.1 12037656.5 22688435.8 11633002.4 25441541.3 19309271.5 14525061.2 12556716.2 24430894.9 15760009.9 0 0 17602702.7 15912522.4 33229433.9 19786186.1 17024549.9 11321661.8 21228770.5 17792588.9 13719334.3 17247309.6 0 15567782.3 11148414.5 23880577.7 42516213.5 22611105.2 14620315.9 19085703.7 14650797.2 12354767 8554469.3 15580823.3 16113828.3 385.3465_26.4 C01164;C01164;C01164;C01164;C01164;C01164;C01164;C01164 delta724-Cholestadien-3beta-ol;Vitamin D3;Cholecalciferol;Calciol;7-Dehydrocholesterol;Provitamin D3;Cholesta-57-dien-3beta-ol;Cholest-4-en-3-one;Cholestenone;4-Cholesten-3-one;Desmosterol;24-Dehydrocholesterol;Cholesta-524-dien-3beta-ol;Previtamin D(3);Previtamin D3;Zymosterol;delta824-Cholestadien-3beta-ol;5alpha-Cholesta-824-dien-3beta-ol;5alpha-Cholesta-724-dien-3beta-ol M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=UCTLRSWJYQTBFZ-DDPQNLDTSA-N;InChIKey=UCTLRSWJYQTBFZ-DDPQNLDTSA-N;InChIKey=UCTLRSWJYQTBFZ-DDPQNLDTSA-N;InChIKey=UCTLRSWJYQTBFZ-DDPQNLDTSA-N;InChIKey=UCTLRSWJYQTBFZ-DDPQNLDTSA-N;InChIKey=UCTLRSWJYQTBFZ-DDPQNLDTSA-N;InChIKey=UCTLRSWJYQTBFZ-DDPQNLDTSA-N;InChIKey=UCTLRSWJYQTBFZ-DDPQNLDTSA-N 385.3465 26.4 1;1;1;1;1;1;1;1 385.387_23.3 0 0 0 0 0 911975.6 1153008.5 234754.1 1135844 0 0 789151.1 468483 870450.1 720645.1 0 885091 650664.1 0 0 0 733256.7 0 0 0 0 0 0 0 0 1041029.8 607392.7 0 0 1526932.7 0 0 0 0 0 0 445387.6 317471 552139.2 421536 729622 0 0 0 0 0 0 0 0 0 787507.8 0 0 758930.2 593915.8 0 0 0 0 621666.9 0 0 0 531922.4 0 0 0 551141.5 0 0 0 0 417783.1 0 692781.3 720291.4 0 958263.9 0 568873.7 0 0 0 684155.1 0 0 0 0 1405498.3 0 693139.6 0 0 0 0 0 0 0 0 561818.4 0 571329 0 0 0 0 0 560664.9 637618.1 0 563526.1 0 0 0 0 640930.8 0 0 0 0 0 688984.2 0 0 535350.3 634833.5 0 0 0 0 927338.9 0 0 0 0 0 0 641284.2 0 0 0 2972314.3 0 0 0 0 0 1161091.8 0 1782059.9 1001234.9 920666.3 840686 0 378812 0 0 0 0 501104.5 0 0 407635.4 0 375804.3 0 0 0 0 0 677247.8 0 488711.6 0 0 0 499380.1 0 0 0 0 0 0 0 573548.4 0 702535.3 0 0 0 0 340678 0 0 572996.9 0 0 0 0 667668.5 0 0 0 0 0 0 0 0 707330.7 0 438626 0 0 850121.8 524866.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368219.2 832443.7 0 0 0 0 708902.8 0 1830252.6 0 210085.4 393770.2 385.387_23.3 C15787;C19651 Campestanol;5alpha-Campestanol;(24R)-5alpha-Ergostan-3beta-ol;Ergostanol;(24S)-5alpha-Ergostan-3beta-ol M+H-H2O;M+H-H2O Multiple NA;NA 385.387 23.3 4;4 385.8001_228.6 1584415.4 1550713.5 885461.4 1338811.7 486440.1 1869254.6 2394643.6 1277571 2809268.6 1341094.9 804494.7 1040287 2773577.6 829595.8 1000119.9 748518.6 811922.7 53967 884617.1 849543.1 638921.1 261677 391065.3 987360.3 0 616888.9 0 882370.1 227151.1 426587.4 729466.5 365992.7 584106.4 0 0 203568 0 363941.8 565158.6 475505.1 332198.4 547659.9 590209.7 0 0 0 0 367237.7 0 0 0 0 1827797.9 0 280000.7 825923.7 0 987630.8 1001408.6 0 1946018.8 1021164.8 668350.1 0 0 0 700582.9 456237.7 0 0 526941.2 632339.7 549391.8 0 0 0 0 0 0 0 0 0 0 0 0 751721.9 748794.7 0 0 220468.8 0 398683.6 0 274946.2 0 491899.7 0 0 0 0 0 0 0 0 0 0 0 0 682725.9 0 421376.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 833691.8 0 0 0 0 0 0 849495.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 719601.6 2639012.5 0 0 948943.3 697451.5 0 431723.9 0 0 1053585.6 0 0 545803.1 0 625320.7 0 363198.4 0 0 0 0 0 1224784.8 0 0 0 0 0 0 0 0 0 663987.5 0 0 0 0 0 0 272262.3 397594.1 0 0 0 0 0 0 0 0 0 940735.3 0 0 0 0 616237.3 0 0 1099864.2 825541.7 0 0 599151.3 0 1187455.4 0 0 791442.4 0 1060941.9 0 0 0 0 0 0 2069885.5 134938.9 1257343.5 0 173885 0 0 0 995113.1 0 1126850.4 0 0 0 0 0 0 0 0 385.8001_228.6 - - - - - 385.8001 228.6 4 385.9011_296.2 1573312.6 1637347.9 3586842.1 3528627.4 1946487.5 1418152.7 1979099.7 2541190.9 1598769.8 1720225.4 1672964 2436838.2 2403965.4 1780617.6 2148614.6 1975824.6 1503273 1828762.5 2148144 2350340.5 2674211.6 1837975.1 2207419.4 2198144.1 2108901.5 3819413.7 3168357.8 2329693.2 1699498.1 1687801.9 1852422.8 2372399.6 3228538.5 3237622.1 1014186.4 3500806.4 3225985 3112213.3 3200062.2 2849444.4 3141400.6 2510020.9 2967064.6 3185142.4 4495898.5 3732629.5 4289841.8 3351955.5 4930394.2 2768206.5 4026297.2 1078079.3 1040084.6 1317011.1 3272756.8 2497370.7 3636982.6 3761752.2 2000003.9 2312099.7 2307378.5 2181171.4 1540013.8 3348334.5 1567564.5 2211504.9 1678005.9 2219578 2557741.3 2670794.5 1552853.3 3247833.5 3336597.2 2972127.7 995023.6 2053720.9 3576437 3163193.9 3036980.8 2797688 3137504.4 2192042.9 1996239.9 2244494.8 3526549.8 3189291 3900698.9 3144382.7 2059153.1 2873411.6 2104971 3296945.1 3996200.4 2435681.9 3898195.9 3833329.7 2810174 1744074 2819106 1529131.9 1478171 2210476.8 1863869.5 2227840.6 2321660.2 2981192.3 2630513.5 3603694.9 2400465.3 2502459.6 2147646.8 1873556.4 2768687.4 2787477.3 2174668.3 1273615.6 2971183.1 3140280.5 2829459.2 2839465.3 1791642.6 2733229.3 2360627.7 2355251.7 2730872.2 2793477.7 3492625.9 2849043.9 3219593.3 2193372.6 3016558.4 2921817.6 2914024.7 2704051.3 2834131.9 2614047.4 2946934.5 7922270.7 2539585.1 2831998.2 2358210.3 3197881.3 3019942.2 3239883.2 2861574.4 2200653.3 1192566.7 1425191.8 0 1060753.7 1526792.6 4653799.9 2234443.4 3461377.8 2144134.6 2649593.1 2525348.9 3664672.8 3716808.3 1002284.9 2697385.3 2549423.2 2107827.3 3843696.6 2402417.3 1172321.1 2375873.5 3182487.2 2558555.4 2170321.4 3207004.8 2402438.8 2746732.9 2555719.4 4565517.2 3592122.4 2696884.9 741952.8 3910734.5 2590616.6 3513926.1 3476916.8 1791816.4 3286485.9 3262851.9 3372967.2 2373985.9 2614637.1 2327825.7 2085827 3521175.2 1761384.3 3546138 2992193.3 2556573.8 2002615.3 981147.5 2127258.6 2067058.5 2018039.4 2191659.5 1661333.1 2550925.6 1553428.2 2712347.3 2761128.6 1330012.4 2466198.2 2626224.1 3098823.3 2860100.7 2442079.9 1209216.3 2581892 2921628.3 2446457.1 2798585.9 2605292.1 2965274.6 2967685.3 2801230 2477429 1670621.2 1790019.3 2747364.4 2824751.6 2231814.1 2670195 2802939.6 2756262.8 2511863.1 2744354.9 3161758.9 2495777.6 8040913.9 3205073.2 3171660.3 2964111.4 2987842.3 2570829.2 2945427.1 2129083.7 3339559.2 3112364.6 2198612.8 3557462.6 2053681.8 385.9011_296.2 C11322 4567-Tetrachloro-2-trifluoromethylbenzimidazole M+ACN+Na Unique NA 385.9011 296.2 4 385.9013_118.2 8972466.8 15775282.6 18829255.2 13722968.8 5581705.9 2547693.2 5869082.2 10174689 7032655.3 4566970.7 4246275.8 4207298.9 5567539.9 4011559.7 4826332.3 4503712.5 5003409.4 3757809.4 4680119 4879085.8 5250201.3 4164300.6 3292646.4 3248171.8 2975534.8 13372392 11683411.6 4064018.1 4395718.1 1498638 4958822.7 3052539.6 4924067.2 6340660.8 1500798.5 5331141.7 5032067.1 5206169.7 6311323.7 3341324.2 1870942.9 2924682 3539735.4 4819366 6265930.8 4450118.2 6402931.2 3930829 9049672.9 8357459.3 16814954.5 7539474.5 3815224.5 7903364.3 6048939.9 2458831.1 6823947.1 7406156 3707553.4 5140429.4 3174723.8 2832297.6 3498374.4 5145672.2 3689564 4739364.2 2790516.9 3367650.5 4723925.1 5537948.2 4725863.2 3757939.6 7106156.5 4490487 13085821.1 4835680 4891335.5 4957697.6 4648831.1 6041957.3 5993768.5 5306523.1 2949031.6 3935660 4626199.8 5199796 6521537.5 3547923.9 4751015.2 4100408.8 3741178.4 5065477.8 6828034.3 2848300.8 6899696.1 6740939.7 5554778 17544841.6 16197456.5 21316376.7 9731195.5 8122913 9113369.5 4525735.2 4245692.8 5686484.9 4450707.9 7192793.2 4167213.9 3391102.5 4830758.3 5550097.5 5891364.2 4904787.8 4128885 5669580.9 5452740.7 4845753.5 5299099.1 4793260.9 4118153.6 4970185.6 4291306.2 9057430.8 5373796.6 4965158.3 11966549.6 4868427.9 4981827.6 4680828.8 5013797.9 4819900 5060052.4 5531011.2 4852177.6 3658883.7 5169788.1 31651774.6 4991053.1 5084169.3 4948961.6 5952888.1 5236896.8 5496463.7 4831499.6 4942106 6431278.4 7139750.2 0 0 3763633.3 11212865.6 5453008.5 7768399.7 6031103.8 1089581.8 3002710.5 3575746.6 6571096.2 2890140.6 4476421.8 4951452 3311194.2 4722974.4 3679021.7 1207261.3 4501808.5 6283151.7 4963430.8 3255531.5 7224598 4507852.4 6170700.5 11949730.6 11268396.9 6904813.3 3539437.8 7645632.4 4906827 5956899.1 7195051.3 7389929.3 6873897.2 6565839.1 7112637.8 7121922.9 5115083 6767797.4 5116940.9 3550854.2 4338511.1 7198526.1 8672224.6 6780873.8 4456964.2 3905412.8 5830743.1 23433992.6 9683852.3 12211781.6 9675408.9 6769328.7 4888128.7 2807396.4 6619818.5 5459711 4818199.1 3815111.8 3742601.4 5847097.2 3935330.5 5203008.5 3651268.3 4925835.6 4932515.1 4651247.4 4959739.3 4984420.1 5573834.1 5952700 5600120.9 5207855.7 7815053.2 11572425.6 4914389.6 6066512.5 5067349 3684133.1 5139062.4 4979187.5 4876164.9 5386161.1 5451488 5388991.6 30440771 5631185 5386209.9 5194010.5 5571586 4048557.9 5112522 3941625.9 6228622.4 9762154.2 5820235.2 11347937.4 4244967 385.9013_118.2 C11322 4567-Tetrachloro-2-trifluoromethylbenzimidazole M+ACN+Na Unique NA 385.9013 118.2 4 386.2534_20.9 780391.6 9939324.6 3967089.3 3875885.2 1285419.2 1138966.1 1300173.8 802201.7 1360801.7 1045156.7 58391703.2 1690705.8 1089354 828364.5 965331.4 1113333.8 1332730.7 1250195 9085934.8 0 1004493.6 1617209.5 831631.1 14101001 825154.4 4425941.7 4990236.8 6528714.6 1219552.3 49155923.5 1300147.7 949033 17199578.1 808340 3633081.1 15053074.5 12384886.7 1042117.8 901596.6 1401472.6 1571577 1259019.3 813382.6 953360.6 1398711 972248.7 1529401.7 806659.3 2887434.7 3281683 6257033.3 19710576.8 9573753.1 6898542.2 0 0 0 118168.4 0 0 457757.2 32875853.3 0 0 0 571990.4 0 0 0 433161.2 38047567 25465.2 0 0 8136180.8 6567647.1 0 0 0 773538.8 16381118.8 0 0 0 0 0 343066.2 0 0 3618058 0 22103062.4 0 589432 0 0 1565532.9 5384964 9879939.6 20566788.8 17559870.4 6792938.3 4559988.9 0 0 2285197.9 0 557612.1 0 746054.1 0 0 0 0 36683972.1 0 18306496.1 34687102.2 0 0 0 31781682.9 0 2773596.7 0 0 0 0 21607614.3 0 0 6279882.7 0 0 0 10662593.3 0 0 329922.9 0 0 243505.4 707958.7 0 0 0 1179737.1 3922819.5 16122092.7 26135535.2 9920764.1 1412642 3107535.7 13211057.8 0 0 0 0 0 0 0 0 9312717.4 0 32181146.7 0 0 0 17395524.9 1105310.4 0 0 0 13406720.8 7851219.5 25313887.9 11657122.2 0 0 0 2426924.7 0 0 0 0 0 0 0 0 0 0 912459.4 0 0 0 0 8314533.2 0 14420421.3 16878342.4 11240161.1 6218271 0 0 0 0 0 0 0 17700790.4 0 116320.2 0 273582.8 321221 0 374939.8 549590.6 528834.9 0 1835481.6 360384.2 8901194.6 4837913.3 750399.5 2062876.4 39764814.8 0 0 393850.7 0 108040.8 0 414357.9 0 0 565743.9 1357020.9 35308967 697562.8 0 0 0 7476310.7 8535516.8 24832308.6 969022.2 386.2534_20.9 C06861 Buspirone M+H Unique InChIKey=RAPZEAPATHNIPO-UHFFFAOYSA-N 386.2534 20.9 2 386.2755_25.6 10425189.7 0 0 0 3340034.5 2842724.6 2675075.6 3776477.7 2421526.3 0 0 3175983.6 3973596.5 2714187.2 3644475.5 2932770.2 1726399 2448625.3 0 2777560.6 2790661.4 3746966.9 2828147.8 0 2591738.9 0 0 4833632.3 2794362.9 0 2362967.5 1427609.3 6760666.1 2738080 4336874.1 0 876215 2441835.6 3159951.5 0 2471061.1 3193423.5 3409918.4 3605246.2 1113245.3 3979701 0 3776848.2 0 0 0 0 0 0 7117942.1 4127575.9 1080804.4 773059.3 3570844.3 3118012.5 3719208.2 0 5552982.6 4512847.6 4161464.2 2354533.9 2074305.3 5475749.4 3362958.3 4980615.7 130624.2 689824.4 4100664 4483526.4 0 0 4164905.8 3116425.6 3601414 3616790.3 604761.5 3236566 2941449.1 4244079.3 1896873.7 2619076.1 4578993.3 2869079.7 3937792.3 3188522.2 3322729.2 1382160.5 3692271.4 3678209.6 2891587.3 1904901.8 0 0 0 0 0 0 0 4189190.7 0 0 3911841.6 3544740.7 1348651.9 0 4074696.4 3858676.5 991855.6 3303867.4 0 4597814.7 0 0 0 0 4364767.9 0 2516895.9 0 1105635.3 0 0 1986235.6 1650670.1 2277627.5 2779827.3 5010874.2 3289239.6 3552899.6 3184166 0 4564242.3 0 3499217.2 0 3051025.7 4398684.2 3003663.7 2757033 3901745.2 780885.1 0 0 0 0 0 0 3829424.6 1546665.7 5531279.7 1311786.4 4518899.2 864939.1 3875627.4 3985701 2224094.9 2939541.4 1402919.3 2451692.6 0 0 1435939.4 2860363.4 0 3204411.9 2907574.3 5195493.4 1811228.8 0 0 2958104.8 0 2670101 1243143.9 4101700.6 4941306.7 4107002.9 4103134.1 0 3743354.5 2488524.3 1125755.4 6600142.4 3208241 4534826.3 4386726.2 1428220.9 3071621 4003986.6 1117268.1 3185922.6 0 0 0 0 0 0 2419789.3 3485527 2989344.3 3380030.8 3212963.8 3281111 3018037.9 2850270.5 2438325.7 2098906 0 3374001.8 3196884.8 2942267.3 0 3478875.3 2498421.4 2936065.7 0 3037640.2 0 0 2328377.9 0 12971691.1 2892484.7 2905202.3 2739083.8 2772234.4 2433846.1 2794112.5 3267554.5 0 2571982.9 2801902.7 2835462.8 0 3449914.3 2978337.3 3564852.9 2411906.1 0 0 0 2538431.2 386.2755_25.6 C17995 Istamycin C M+H-H2O Unique NA 386.2755 25.6 4 386.2901_31.4 6973279.8 0 4907876 3729364.7 7045677.4 18060741.1 5098998.5 3657032.8 12398271.4 21510311.8 0 4789243.7 3598319.6 3069204.2 3957167.3 4269068.3 3423771 8566802.2 13313991.2 7393968 11445915.6 24298352.7 4551518.1 7625248.1 13342611.3 3416399 3866738.3 15397538.6 32614749.6 5718248.8 5647756.1 4098380.1 14862865.5 12055230.5 10644977.8 9192907.5 18639365.7 10654288 5407296.6 7358014.8 5698884.9 13184624.7 11857928.4 6740893.3 28458775.7 16227330.3 4249520.7 4687965.3 2665592.1 4690709.5 15906135.3 6821641.7 5002317.2 4775877.9 19490586.3 4277988.6 4439900.3 11647510.6 1967698.4 16439904.9 6144059.9 12538189.5 4139293.5 16178540.5 8690483.2 28707544.8 2028220.9 5213919.3 2900176.6 17024315.2 7146708.5 10825301.5 19480206.1 21831631.6 8614339.6 8573948.2 5648748.1 20358819 5959362.7 7111831.9 7964508.2 6724314.6 21537319.5 3618586 15915069.3 2876407.9 7494759.3 3502677.2 18561022.1 9949197.5 2833363.4 10291940 3489523.9 14200498.1 3667328.6 5414140.5 8881364.5 5921062.8 5859278 3429460.9 3617650.3 6215218.3 3058704.8 9032419.8 12098234.2 10862414.9 9558480.5 11344932.8 10233008.8 16116711.2 20894581.5 5282942.3 18222287.8 8328545.2 15020807.8 18649336.9 7224769.3 3942382.4 11318665.2 6314309.7 5590251.2 13833367.7 4795683 2941531.6 10278454.2 7281546.9 25358402.5 3429231.8 3269058.8 6278983.8 2850737.8 40017117.2 17474039.4 14589222.4 3751775.3 12780413.2 7230535.4 0 7668423.2 10713617.5 12590407.8 19014388.7 5542809.2 2727234.1 17038163.2 13715912 5610357.8 8343257.5 8431595.6 9195096.2 6771519.4 2322963.4 12975691.4 5538493.4 16861133 1653435.6 6688516.4 9965253.5 5993234.4 11103530.9 15057031.7 12567157.9 6799287.3 6345350.7 9823138.8 41238344.9 10551361.6 10541572.8 10600293.9 5004562.6 5517154.9 11218018.1 5781713.2 7881285 1743334.1 9169568.1 7054162.7 8155400.5 25423305.6 14274449.3 26822773 16612674.2 3785780.9 12233102.7 8143695.9 5570064 12637364.3 11762046.8 8202064.3 2750624.8 4088366 3933735.2 21667432.6 8717917.7 12770733.9 12954145.8 6533183.3 6121771.8 10115849.1 14339149.3 1127547.4 943614 19105505.9 17721410.9 13111055 18083552 21177818.6 2693397.6 11647724.5 7382356.1 6071338.2 12210871.9 9405207.4 2602779.9 14795488.3 6451591.4 18248437.3 19975524.6 1770301.7 15548941.9 13054752.3 9277706.5 1892238.9 2258608.2 7177527.9 16245483.5 24649188.5 9312664.3 5778383.1 6987255.9 12018034.1 5848299.1 10728746.3 4258308.9 10061285 4760362.9 5460844.4 20154569.1 15367027.3 5599200.4 684584.6 10812769.5 3282387.9 28990.1 652562.5 14688984.2 6653216.8 386.2901_31.4 - - - - - 386.2901 31.4 4 386.3261_27.6 5112007.3 7476450.4 2282581.9 1765273.8 7974740.1 7849184.6 5869611.4 5683239.6 8646489 11062401.7 6212374.8 5342468.2 5281914 5966692.6 5992090.3 3816230.3 4604570.2 7216654 13957427.7 4940715 4904588.4 6426688.2 5392041.1 4798482.3 7409963.9 1164482.2 1461592 11613275.1 6181556.5 4441446.9 5120383.3 2866177.4 5317536.4 4855673 3679891.2 5787538.2 5115139.8 9322547.9 7610437.6 8097197.2 6876906.3 7027035.4 7720912.5 3041329.6 9360634.3 8056809.2 3009899.4 6758256.4 1004424 1189188.1 5972829.4 4667181.2 6239051.6 0 12647194.1 6214895.5 5083597.5 8281495.6 4871985.4 2878784.8 7380414.1 8523249.7 6640557.9 9901000.8 8916030.8 2979202.3 4320020.9 2557913.5 2569773.1 6600063.7 9921895.4 8570799.3 4722027.4 2243532.3 7761658.1 0 4538818.8 4440336.5 5049897.7 4023384.4 3622946.7 4056488.2 9805703.6 3172141 7820109.8 5661808.9 7419690.5 8880156.6 4170145.7 6560972.4 3394248.5 5017164.4 5915939 1822654.9 3792121.7 4156939.8 5110590.8 548475.5 0 4514724.3 3574908.5 2421339.6 2644775.4 5794438.3 4218894.1 4659442.6 4308578.4 9797094.4 3418444.2 3420975.8 9141698 6793658.6 10734245.3 2187293.8 1704113.8 8162213.4 6209221.4 4539728.3 9256732 6705819.8 5920002.1 2699265.6 4381715 3752487.8 3633235.1 9397249.8 3096960.3 3781636 2578863.4 5266593.6 4951998.1 11264051.4 8070781.4 8540909.6 5764709.9 13829004.9 4952951.9 4070164.9 6701014.9 4405287.3 3333439.2 9273983.3 7438850.1 5898248.5 4397316.3 7630794.9 7048297.6 7949329.8 4669023.2 3304596 4057714.9 2329544.1 6187548.2 6495455.9 3909571.8 5874139.1 7050602.4 5163147.9 5664717 5109503.7 9191305.5 4530668.9 2293165.8 5432914.4 10363403.5 6328338.9 5070608.7 5191704.3 8330965.8 6930638.6 2369891.7 3152443.4 8321267.8 0 1563816.2 5624300 1112519.3 5126090.5 8840865.3 9872252.4 8037134 8370488.8 5628012 5889941.8 7024921.7 5469924.4 13877832.7 3509855.6 8223983.1 6958753.4 5981268.6 3129353.3 9979859.2 7309246.1 9862553.1 8248233.3 2093982.3 2033335 5691689.6 6536010.5 1612679.2 0 6019634.2 4298859.6 8423277 6633341.2 5373908.1 4487128.9 9107449.7 7828408.2 3147702.3 3977692.5 11437879.2 3433739.8 7134390.6 4038460.8 11072062.4 4832582 4448484.8 8542588.3 3676408.8 6269894.7 1687186 1515904.8 1522664.2 6405237.5 4045482.5 6510955.7 5971639.6 8178132.8 4799987.7 10839495.6 7162607.1 5031537.5 2729471.3 5395041.8 11225217.7 6581183.3 10954087.5 4539322.6 5522849 7557336.1 4613501.7 2408626.2 2727845 6440721.9 5636190.2 386.3261_27.6 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 2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H Multiple InChIKey=GHVNFZFCNZKVNT-UHFFFAOYSA-N;NA;InChIKey=XINCECQTMHSORG-UHFFFAOYSA-N;InChIKey=YYZUSRORWSJGET-UHFFFAOYSA-N 386.3261 27.6 4;4;4;4 386.35_26.6 3229401.3 4033800.9 5005380.6 0 3541691.6 2785720.1 2746886 3843904.9 3846521.1 3230329.6 11026095 0 2947011.4 2383697.9 2621931 3437232.6 4569486.5 3871129.2 4606982.4 4308687.6 4276425.7 3486524.1 2683527.9 5272884.4 3839171.6 3235994 26861121.1 4995503.1 3138954.7 9924411.7 4774629.3 3815280.9 7046660.5 3780942.8 2891732.1 6121820.4 5609949.6 3345227.4 3067605 3403656 2770525.3 3263275.3 3520194.5 4239531.2 3719124 3770344 4687016.3 3310338.6 0 3423059.3 3788209.1 4759947.9 0 0 1447285 3430197.6 4548982.2 3551054.7 2682989.3 2556661.8 2820564.3 5923479.3 2730818.6 2868037.1 4494613.1 5036581.5 4849220.8 3527971.8 3099835.2 3136161.1 7653608.9 5724431.7 1322627.4 3401314.9 0 0 2026832.6 0 3719044.6 4592316.3 4743890.5 2252211.9 1725794.8 2603024.9 2619323.5 5460264.9 2983458.2 3045591.9 2713984.3 3645861.7 3103713.2 5872629.9 3394356.3 3331319.9 3496529.8 5410680.6 5529359.7 22387118.3 0 5465807.1 0 0 5881086.5 1266678.7 2145095.5 0 2482491.6 0 4351435.6 3670405.1 367854.6 3654062.5 64346.8 4214762.5 15501177.7 2050026 5299772.7 11036437.8 0 3721388.4 1256088 11584622.8 4945386.1 0 3165519.1 6832210.2 0 4175146.5 11160275.8 3427647.3 1748313.4 6114315.2 5349128 3813634.8 2896277 0 2375085.7 0 4101479.7 4340784.3 3410951.3 3183059.4 2025961.6 3056350.5 4268341.8 5630545.1 0 0 0 2932402 0 0 0 3437210.4 0 0 2724895.4 2266746.8 4465166.8 4819648.2 1064113.8 2099352.1 6606967.2 5212400.7 6378141.2 5407318 3994733.3 3886794.8 5503467.2 4149915.3 4910741.9 248488.7 0 0 5691422.4 5743402.6 10767363 4889372 6834403.8 3502189.9 6378085.7 2075044.6 2912269.9 4193320.5 4673821 2771058.2 0 0 492207.6 3178817.9 630163.5 3152563.8 4559783.8 4462851.2 4437998.7 2839356.3 0 2759842 10550660.7 5941262.9 0 0 2754056.9 3198977.3 1294086.6 2323041.5 1635623.1 3644425.3 2466218.1 11834200.6 3091581.4 3849629.4 4144933.8 1691191 5332266.7 2285694.4 6371137 3815955.3 2435736.4 2687419.3 6605781.7 3225752.4 0 0 3451031.3 4324994.9 9298997.4 5168313.2 4235994.3 1978766.9 4538344.6 3827170.9 3320793.7 4580658.5 0 2414925.5 791554.8 5969507.7 15253302.9 4798467.1 3374644.1 5030295.9 3283254.8 0 0 9486753.8 4299443.1 386.35_26.6 - - - - - 386.35 26.6 4 386.7134_56.9 10138583.8 41287427.1 28989535.3 45592736.9 15911928 17066793.3 14125453.5 13326609 16777044.8 18276077.4 16035217.3 13275863.5 13115748.9 14764862 13328710.8 13906270.8 15085444.6 17479814.2 16205781.6 15591638.2 17363458.9 16917022.4 16749681.5 14289470.6 17191182.8 39166848.3 43206349.1 31042093.2 16560486.7 19444338.6 15492650.9 18731612.2 17671028.7 12973569.6 18680610.1 16539960.1 14535926.3 15793622.6 15843013.7 14186512.4 12165683.4 16516305.2 15060436.1 14218984.8 10414410.5 13781146.2 12904023.3 14277942.5 30019528.2 34253893 38962621.7 39380286.8 36931183.3 43621373.4 13924083.1 14890884.9 14140308.3 15111307.5 14904605.5 13585773.8 16376617.8 14089864.5 17525148.3 13277603.4 15649154.8 15316675.8 18012943.4 13586387.4 15070627.9 15286930.4 14441904 17965445.8 15008273.5 13371241.5 44714354.7 40447384.8 13375013.8 14196501.3 13574155.1 14746177.4 13472829.3 13996899.8 18661229.9 14770991.8 14373001.3 14069725.6 13426601 12746364.3 15089583.6 20360348.7 16409037.9 13913457.9 20715600.1 16105586 15327074.1 15118655.4 22571356.9 29872494.3 35003169.3 37796411.1 35710938.8 34299246.8 31568887.8 16786910.8 15922976 12775037.5 14425218.8 16511900.9 16854307.7 15144702.8 15358501.9 13182273.1 13852080 15198535.4 23488707.4 12783372.7 14826134.6 13188270.6 15352357.8 15316383.3 14739692.2 15793557.3 16589768.3 37706414.8 14327850.5 13861203.7 32531250.1 13391736.6 12244222.1 13154339 14035808.4 15886635.8 16075440 15853700.6 15206313.6 14591499.5 12960357.1 34431201.9 14981126.8 12945126.5 13294481 11790135.6 13877285.7 14135440 17629310.5 15161471.8 43271636.1 41921572.7 38077606.5 42519188.1 39254930 28390189.4 18080998.5 13789242.4 16733832.7 19842898.4 16025945.2 14696215 17306987.1 16914318.3 16046403.8 17064591.2 16187722.6 14748838.8 18030970.6 20553567.9 16315583.2 14320553.3 16186651.5 13999763.8 13502505.7 13219056.8 13875454 30944351.4 35814332.2 13245190.7 14065943.2 12252164.1 13268505.1 15735587.5 22281041.8 12705390.9 13620855.4 13893901.2 15329241.9 14979768.7 13055453.9 15170190 13231974.4 14852111 13836210.8 12466354 13057566.1 15114174.8 15780969.8 15583032 41560294.5 46616392.3 39060516.5 44174713.8 35004324.5 35886725 12688355 21695752.3 12861981.2 13356143.3 18657582.2 13500062.1 14096373.4 12003318.7 13731244.8 15481297.6 24687876.3 14150357.1 15107035.3 13448057.7 13504875 12021754 15673016.7 14271560.2 13979557.8 16757828.8 28906383.5 28248636.6 14393806.4 15061023.9 18069602.9 13688442.4 12744797.9 13380020.4 12432332.6 22181481 13973694.2 15633279.9 52719824 13661167.3 13745183.2 16366588.4 15714260.9 15780533.9 14722583 17216482.7 12554420.7 26976820.6 30782175.6 29288422.7 13768489.1 386.7134_56.9 - - - - - 386.7134 56.9 4 386.7608_55.8 18840417.1 12820175.9 13560076 0 17351895.1 21076137.7 21025891 17972335.8 19797355.8 17843808.9 19906582.8 19614963.9 17972896.2 19240634.7 19182001.4 19143683.1 19497408.7 19112452.4 18469458.9 18626087.9 18137305.9 19627066.7 19845592.9 20884827.9 21288417.1 24399456.2 0 18012124.1 26254593.6 22701305.3 19204685.6 20216798.7 18582287.3 19320659.9 29650928.7 17414235.3 19450508.2 19792645.1 18205060 19176635.8 19794739.8 19827380.3 21097129.8 18913286 18269550.1 20769553.8 19223677.5 18893082.6 13698265.7 13691610.2 12593169.8 14325370.1 16911803.5 30186820.4 18489926.1 21102838.6 18745143.4 18597902.4 21286443.3 19821089.6 20803705.7 20596141.1 19731776.1 18817787.8 19943041.5 21650085.9 20098525.8 19284836.5 22646904.7 21005065.7 18832998.4 18592559.5 17607689.8 20530308.9 0 0 19805431.9 19754789.8 19669868.7 19924504.2 20301611.1 20671141.5 23303915 18417649.5 20429677.7 18732598.8 18516722.8 19095497.4 18892184.6 16751838.7 20796743 18523385.1 16554103.1 27953009.9 17940463.8 16833824.8 17743209.7 13780859.7 0 11832514.8 13367651.1 15179391.8 14185766.2 24516677.4 19486140 18309209.7 20257375.9 16035574 19651141.7 21201092.8 19700588.7 19122235.6 21621901.3 18978454.7 20519624.4 25921182.8 19431976.7 18492718.3 19283488.3 18793902 18569610.9 19660011 19398046.3 12592091.8 19913241.9 18313209.7 27181163.6 18699441.7 19591421.2 18547705.2 19212706.5 18410593.8 21257723.5 19136310.6 23632004.2 19507492.1 19112729 0 18008986.1 18597143.5 23606458.9 19561217.4 18877425.2 17456686.5 18785539 22279071 16099809.3 26945089.4 16942039.7 11357121.3 15936950.9 0 17007558.1 19258868.7 14991036.1 16560164.4 18116270.2 14875678.3 14932700.9 21345731.2 20311450.6 17627290 19975682.7 18895504.5 21384618.7 24572666.9 19753080.7 19940703.4 21123174.8 25280062.8 19536757.6 20620220.8 26196678.5 16767060.7 0 19729056 19311296.3 22178734.9 20746992.4 20854763.9 18840495.9 18989257.5 18148182 19120128.7 18120679.6 17250008 20126873.8 17683440.4 18866134.4 20052438.1 18645203.8 19091074.3 16292863.2 22236102 20709784.6 20669766.4 18452526.9 0 0 0 11472326.1 13976568.3 20757003.8 20972006.2 20992905.9 20630106.9 20209391.8 21536700.5 20938933.2 20139457.5 21773396.8 22012489.6 19999781.4 21599150.1 19620976.3 21754868.9 20706182.5 21176967.7 18343108.2 19518277 21016333 20709390.3 15627893.3 14365293.5 19540340.2 19472035.7 20123583.6 20517005.1 19148528.3 21097433.7 20456417.5 23864705.5 17801321.8 17210089.4 0 19893748.3 19295354.2 17151804.6 19139578.8 20086914.8 21528067 21397632.4 19014558.8 12720348.9 13341648 10745824.1 18825148.2 386.7608_55.8 C15941;C16271;C17544 (3R2S)-Myxol 2-alpha-L-fucoside;Rhodopinal glucoside;Chikusetsusaponin Ia M+ACN+2H;M+ACN+2H;M+H+NH4 Multiple NA;NA;InChIKey=DGSOBIYFLJXVQZ-UHFFFAOYNA-N 386.7608 55.8 4;4;4 386.8746_57.6 0 0 0 0 0 0 1859685.8 2231121.7 0 3160740.9 1061506.8 2258391.1 0 2241255.7 0 0 2118647.3 2792200.4 1585667.5 1009407.5 0 2872801.5 0 0 3726667.8 0 0 0 3792444.2 0 0 0 1042522.6 1173869 0 1435239.6 950599.9 1216156.2 2019780.3 1418148.4 0 2537041.1 0 0 2768253.9 2047921.6 0 0 1475320.1 5732433 0 0 0 0 2144871.9 0 1915027.2 1862394 0 2268493.2 0 0 0 2156377.4 1729726.7 2286871.4 0 0 0 2671808.7 0 0 2047631.1 0 2183402.5 0 0 0 2424723.1 0 0 0 1974030.7 1481000.9 1890770.9 1843583.7 1941692.5 2381876 0 0 1747535.3 2043388.6 0 1624844.6 1323535.8 1807147.5 0 8018680.2 972161.4 0 0 0 0 2418393.6 2190992.6 0 3120274.8 1969251.3 843197.1 3915552.1 1167987.8 0 3901540.4 0 0 2275986.1 2354838.2 3046431.6 1878507.2 2173902.5 2238700.8 3513064 252193.9 0 2344272.3 0 0 1946524.8 2255952.7 2738949.4 1617446.1 1429232.3 0 2102256.9 1466465.5 0 0 0 2360758.4 0 1405678.7 3105736.6 1520996.7 843462.2 3140432.6 0 249226.3 0 2247868.4 0 0 0 0 0 0 547045.7 0 2530025.6 0 1986370.1 1376341.3 2162751.4 2038417.5 0 0 4414967.5 0 1482370.6 375634.5 0 0 0 0 0 0 2518394.3 0 0 2388917 3679682.4 1580844.5 1478712.4 1668090.1 1650589.5 0 2067433.5 2260821.5 2185621.8 1996191.3 612794.9 0 1268946 3314837.1 2323544.6 1339119 4435640.6 1102783 0 0 0 0 0 2802751.2 0 1996438.9 3604609.2 0 0 3308834.8 0 0 0 2030488.2 2183174.1 2225323.1 2328678.3 333868.4 3528121.2 1500556.6 1494331.4 2523757.8 1104272.1 0 0 2818835 3683251.6 1262126.4 2066088.1 0 0 1914637.8 1275500.5 1168774.8 1763565.5 0 1477841.9 2122119.5 3154399.4 1209786.2 0 0 0 2151466.3 0 0 0 1759136.1 386.8746_57.6 - - - - - 386.8746 57.6 4 386.9413_59.9 17692646.3 3198128.3 6517705.2 4194515.9 15994921.1 19216896.8 10273976.3 5495275.4 15766477.6 11377535.9 10437392.7 11534823.6 16250197.7 12298273 9914482.9 13599108.4 15223708 11847193 11533546.3 12295503 14463520.8 14369610.8 9968293.5 14926798.4 16822072.5 3417794.3 3857327.4 9236269.2 18562069.8 23844566.3 9689232.7 20433764.3 14217829.7 11161531.6 12375687.2 9043515.5 5301215 14339926.7 7798729.7 14978610.8 21251563.6 16069745.6 17349887.8 16710560.8 10572966.2 13636074.5 16395689.2 16031837.9 4740346.3 2156318.5 2408301.1 2098949.9 6861226 6253642.7 11547633.4 20744618.4 9095592.1 12896304.2 16996335.5 10436931.8 20072279.4 17663635.8 14953649.3 10153737.9 15870905.6 19346378.2 13166646.7 10278991.6 20761266.7 15472058.2 17779215.5 14982603.2 10999727 21451705.1 5372109.1 6059827.6 15717766 13786336.4 9671371.6 18169760.4 9324337.4 13588317.8 24081988.4 9536168.7 10316148.1 10140291.7 14879657.2 10701497.5 13937045.3 10485947.1 11988200.9 14197534 7809497.9 16893032.2 14550294.5 10617101.4 13558574.9 1793732.9 3181427.4 2398729.2 600188.7 4025064.6 3974607.9 8151824.9 14644454.4 14128073.6 17747848.1 14387499.4 22207810.2 19415911.3 15705117.4 12306801.1 10617570.6 13373601.7 15507132.1 11474732.1 11695706.5 8290577.1 10899113.8 11774103.6 9304009.8 15707368.5 15334474.7 2400856.2 12839850.2 13869293.4 29356309.4 10446437.6 9287771 10651380.7 9457068.2 13124880.8 19808350.9 15014603.5 11895779 10293480.3 9134589.3 0 10730952 16304439.2 14606748.5 10310506 9184355.5 11972148.1 11501049.1 15614398.8 5428275.3 3982103.4 0 2904462.4 6120101.3 2503171.1 12383565 13208033.1 15396840.2 10259008.6 14194333.9 8106050.5 11685211 17896267 14283965.2 15145163.4 12887732.6 19886456.5 23338886.3 17562568.6 15128046.4 10051344.4 8473008.2 11258264.2 14158310 10601585.6 15838592.9 2701517.4 2322111.1 12723030.1 15746854.5 15149575.3 11008433.2 20271821.6 15065980.4 16201174.7 8768273.8 15864164.4 12396148.1 11962771.9 11226378.5 9208614.8 8750603 15279115 14466904.6 12417317.3 12962928.1 10033910 17315465 11932563.2 2986321.5 5362479.5 0 1970776.2 2922564.9 2466641.2 12053226.5 14868280.5 14193815.4 9796781.5 16737198.3 11127679.9 12728734.9 21342877.9 19195948.8 17929586.9 14283820.6 14954317.9 14254267.8 16876357.6 16236068 10235924.2 11015156.4 13378035.5 13510259.8 18375577.2 4209641.3 1340202.7 14792103.5 12891022.3 15863483.9 9932089.1 9763573.5 16174464.3 15093490.7 10219248.4 11985603.6 9750754.5 0 14021327.9 10389070.6 11631321.7 14625705 16556652.8 15572115.2 11807142.6 11113002.4 2929505.3 1477836.2 1471881.7 13481473.3 386.9413_59.9 C18968 Carbophenothion M+2Na-H Unique NA 386.9413 59.9 4 386.9575_61 0 0 4183185.8 0 0 0 6207726.1 0 0 5510168.3 6829234.1 0 0 4818089.6 0 6307770.6 0 7365289.2 0 0 0 0 6782174.5 0 0 6112019.3 4583131.1 4493641.6 0 0 7889337.4 0 0 6165871.5 0 4305483.7 0 0 4672291 0 0 4114394.4 0 0 4324210.5 5457915.8 0 0 4371414.9 15931451.3 0 0 0 3318627.3 4692471 0 3813300.6 0 9071320.1 8875371.3 0 0 0 7901912.3 9408849.9 0 0 7289540.1 0 3699630.9 0 0 0 0 0 0 0 0 0 0 0 11418201 0 7355754.7 7730168.3 4848865.8 0 4792977.4 0 6112765 5790952.7 0 0 4524453.4 3028914.1 6149148.1 0 1740890.8 0 0 0 2661682 2947316.2 5793332.9 0 0 0 0 0 5607639.1 7904540.3 8215297.6 6200313.3 0 0 0 4027432.7 9574280.4 6447791.2 3386943.8 11699105.6 0 0 0 3929298.7 0 0 4549191 5542260.5 2915511.5 5847735.6 0 0 0 4484473.6 9978533.1 5679204.6 0 0 0 0 3948058.3 4351985 5863884.6 5288913.6 10241684.3 0 0 0 0 4614727.6 0 8197055.8 0 11664559.2 4817005.2 0 5634722.6 0 0 7415226.3 0 7375258.5 0 0 4977139.2 0 4950608.4 6429507.8 7780018.3 0 0 0 2904333.2 0 7251704 0 0 0 0 3936074 0 3521436.1 3339046.9 0 0 8103705.6 3120338.3 9181818.4 0 0 2528469.7 0 0 0 0 0 0 0 0 1178132.2 1639229.5 3748361 9430813.1 7663635.5 7153465.4 0 7584010.8 7102526.1 0 0 0 0 6906842.7 0 5884871.4 0 5893586 0 0 0 0 0 0 5791809.2 0 8039961.2 7515722.1 5963452.8 0 0 0 0 4168208.8 0 3104538 2897953.1 4775757.2 0 0 0 10764420.6 4559165.8 0 0 0 0 386.9575_61 - - - - - 386.9575 61 4 386.9886_67.6 0 1531625.9 1845942.6 0 0 0 2264480.4 1890683.9 0 2562557.9 5757811.4 0 0 2297533.3 0 1939499.2 0 0 5456269 2228172.1 0 2203716.3 0 0 2504532.5 1553223.3 1610528.3 1974422.3 0 0 0 0 0 2948529 0 2300040.8 11150222.9 2493330.3 3114149.1 0 0 2349236.4 0 0 2889973 2777717.8 0 0 1882367.2 1713519.8 1773559.6 0 0 1231825.2 3956712.4 0 3628387.6 1960765.3 0 6445488.3 0 0 4259618.1 6004601.1 1832364.4 0 0 3471076.2 0 3853728.8 0 0 1594031.1 0 1395848 1577023.8 0 1862090.2 0 0 0 9759707.9 0 2872893 4898751.6 1884598.1 0 2737193 0 1716169.2 1919155.1 0 1365836.9 2641659.6 1882037.9 4705876.3 0 1156240.9 1278042.9 664405.8 951257.2 849378.8 746648.2 2162082.8 1966367.8 0 0 1975187.5 1538219 7156060.6 4193585 6963064 5023856.5 0 0 0 2599316 1454934.3 5936091.1 2640685.6 0 0 0 1177715.2 2869730.3 0 0 2141623.4 1209975.3 2945376.3 3533858.6 1718836 0 0 1783867.7 1699322.7 5542461.8 0 2152782.7 0 0 2089711.6 1530560.4 2673895.7 2359157.6 7435413.7 1636497.6 3952587.3 1310804.5 1455352.3 2944083.8 848177.2 5321286.5 0 9164918.1 1574675 0 1517709.6 0 1771628.7 3772737 1841962.6 1540318.6 0 0 3026055.6 3068346.6 1788590.4 4005488.4 4749091.7 3562384.8 9378358.4 0 1051368.6 1051339.8 5512750.5 0 0 2515982.4 0 3127692 0 3078927.7 2148236.7 0 1987343.1 3399452.9 2431448.7 7020101.7 2049760.6 2101147.7 1895282.6 1693603.4 2682763.3 0 1920556.7 1529966.6 1666887 1813823.9 1140924.1 1234058.4 1014506.3 2750392.6 1336079.1 1937566.3 2259996 0 5851380.5 7909143.9 0 0 5946923.9 1823991.3 4201677.4 1136916.2 2716842.8 1808767.8 5672186.6 2215450.4 3361440.5 2315326.6 3233836.4 1059182.1 1295504.1 5599356.6 2401177.4 2040461.5 5189790.9 7655247 995830.7 1719181.6 1799858 2584500.5 3328842 0 2325591.6 1775700.1 5385521.4 2016789 1663012.2 0 2027318.5 3217555.9 1275283.6 3143866.1 1886636.7 2183786.6 386.9886_67.6 C08082;C11125 Tioconazole;Sulfentrazone;F6285 M+H;M+H Multiple InChIKey=QXHHHPZILQDDPS-UHFFFAOYSA-N;InChIKey=OORLZFUTLGXMEF-UHFFFAOYSA-N 386.9886 67.6 3;3 387.1931_26.8 9310363.5 15941708 9121350.2 20572123 23570707.8 20653916.3 15830866.9 19437363.4 24956906.7 22707302.2 16492052.6 20442727.3 17905509.5 25218310.3 22609985.4 21805939.5 22726896.9 25149021.5 19185456.6 34289663 27032073.5 23790501.3 26766005.2 19973276.5 38610462.7 9057163.6 13461719.3 27348799.3 25602749.1 24779941.7 34109160.5 23775693.3 21734448.9 26231869.4 19898640.1 25022788.6 31719641 20498919.8 15784043.1 22356382 14436040.7 16063205.2 17688104.8 20342394.8 15399136.4 15858531.1 16391180.4 13126403 18883695.8 7790073.2 15731519.4 14240207.6 7096970 8982840.7 21485392.5 18357094.3 29135168.2 27156813.7 19138451.8 25887158.6 21105843.2 26324510 18660893.9 19014666.1 27207277.6 24804790.9 15355657.8 22653626.3 23715684.7 40223604.6 22710880.1 27139448.9 14507717.4 21898292.8 5277867.9 20673758.4 21741089.8 14584265.8 26092753.8 26376116.7 23479954.1 18149420.7 27389213.7 16656332.8 13437063.5 14069131.6 21082249.7 18228002.1 25940193.7 17029237.1 17738296 19281253.4 20675861.3 26907550 14491680.6 22365058.6 28121852.7 15281273.4 14220850.1 22836657.5 7891862.5 8512563.6 13243747.1 20558726.6 23770156.5 22141554.5 20408184.8 18363065.2 27395419.5 29539169.8 20476230.1 25859085.9 20977766.9 33091036.8 23960872 15766996.1 17734741.2 18670529.4 25675576.9 20415218.1 14784803 17483391.9 14129605.4 7409625.1 21085338.6 19536099.6 33522824.7 27844265.9 14208947 18498554.4 15138492.3 24291966.8 20574134.8 25966837.4 28249619.5 25891062.1 23032616.2 0 30042362 18297448 23154829.2 15626349.4 16880951.8 15840536 17778937.7 21869164.3 11214213.6 20854028.8 16500815.1 13846388 8850711 10094331.7 19700627.9 18231374.3 14987112.4 23820167.4 20242318.3 30756101.8 15324516.8 23923408.6 20137175.3 21273140.6 24959004.8 33400511.3 19419222.3 29794958.2 23804922.3 19134009.7 18720161.7 23347843.4 25378056.8 17178754.8 16918232.1 15919067.7 5911606.2 16709117.7 29532430.2 18051442 21818455.8 35362113.8 21889184.3 16758131.3 25852219.3 20798443.2 30115217.8 21684386.5 26187624.9 19785463.4 22536574.9 19616992.2 16461559.9 25168279.3 20204513.5 21204912.2 27887723.9 13952719.5 10509836.1 5764017.8 16866268.8 20142904.4 20192304.7 10176254.4 17289964.5 26181696.4 26119334.3 15672126.6 22445822.2 22853287.7 15049970.8 13608777.4 33207431.7 14246544 15001503.7 25083012.8 18957386.2 18783285.6 16537554.8 18248680.7 23700860.8 28103638.1 28314673.8 17678381.6 25134843.3 13229130.7 20331929.1 27207691.4 13683014.9 11480664.3 23478227.2 19757409.2 29203019.2 23611993.2 18084149.4 25956108.1 0 22254112.9 13689603.8 29641142.3 22468109.9 20181832.7 18116211.5 26508568.1 27839232.8 9184268 6408984.8 17037337.2 14294815.1 387.1931_26.8 C02010;C02134;C06534;C08515;C09293;C09303;C09325;C09444;C09496;C12257 Blasticidin S;Allocryptopine;Heroin;Diamorphine;Diacetylmorphine;Albomaculine;Angustibalin;Helenalin 6-acetate;Arteglasin A;Aknadicine;Fumaricine;Linifolin A;Homochelidonine;(-)-Homochelidonine M+H-2H2O;M+NH4;M+NH4;M+ACN+H;M+2ACN+H;M+2ACN+H;M+ACN+H;M+NH4;M+2ACN+H;M+NH4 Multiple InChIKey=CXNPLSGKWMLZPZ-RVGWYLLONA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA 387.1931 26.8 4;4;4;4;4;4;4;4;4;4 387.2525_27.6 0 0 0 0 8748386.8 0 0 17734674.4 4398795.5 0 0 0 6163873.5 0 4529148.5 5174914.5 5658906.3 12655019.3 0 0 0 0 0 6552168.4 0 0 0 0 0 0 6797773.6 15941896.9 0 0 0 0 6884304.1 0 4287581.5 6857832.3 0 0 4824094.4 0 0 0 6996023.6 2748890.3 0 0 0 0 0 0 0 11488566.3 0 0 0 2250318 6795300.7 0 9774110.3 6750782.2 7462447.6 0 4718312.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4378778.2 0 0 3470389.5 5145912 0 0 0 0 5564136.9 0 0 0 0 0 8634011.3 0 0 0 0 0 0 0 0 0 10228975.2 0 0 0 0 4923913.8 0 0 0 1262708.1 0 0 0 0 13268359.3 0 4482124.3 0 0 0 0 0 0 0 0 0 0 6911585 0 0 8576023.7 0 0 0 6577323.5 0 12289454.1 0 7218037.1 0 0 0 0 0 0 0 9575764.3 0 0 0 0 0 2903549.3 0 0 3563610.2 0 0 0 0 3245841.3 4327032.2 0 0 0 0 0 0 0 0 5827025.6 2902214.4 0 0 0 0 0 0 0 6805561.3 13051070.2 0 0 0 0 4128791.4 11247528.6 10837905.4 12165244.6 0 0 0 0 0 0 0 0 7111180.4 3742997.2 0 0 10890872.6 0 0 0 0 0 0 0 0 6569297.4 0 0 0 0 0 0 0 5878114.7 0 0 4837064.6 0 0 0 0 0 0 0 0 0 3141612.4 0 10703888 8491730.2 0 0 0 0 0 0 387.2525_27.6 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+H;M+H;M+H Multiple NA;NA;NA 387.2525 27.6 3;3;3 387.3301_27 0 0 0 0 0 0 0 0 0 2761592.9 0 0 0 0 1545898.4 0 0 896676.2 6520258.3 0 0 3684346.1 1585030.8 0 2988555.1 0 0 3916074.7 0 0 0 0 0 0 0 0 0 1737609.4 1331543.1 1175892.5 0 0 0 0 4976457.8 3519546.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1425606.8 0 0 4061020.4 0 0 530175 0 0 0 5942943.1 0 0 0 0 0 0 0 0 0 0 0 2993688 0 0 1276731.2 2806155.1 0 0 0 967027.3 3648182 0 0 0 0 0 0 0 0 0 0 0 4686869 0 0 0 0 0 0 0 1433427.2 0 0 3149146.4 1604203.7 0 0 2650015.6 0 1297447.3 0 0 0 0 5239363.7 0 0 0 0 0 7190474.5 3263474.9 1263965.1 0 1593313.9 0 883939.6 1671193.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3163789.2 0 0 0 3053725.2 4289762 0 0 0 0 0 0 1166029 3374019.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 579844.1 0 0 2317540.5 0 0 0 0 0 0 0 0 2988316.3 0 0 0 0 0 0 0 0 1007868.1 0 1868462.6 0 0 0 0 0 3047240.9 0 0 0 1039114.6 3061204 0 0 0 0 0 0 0 1035942.3 0 0 0 0 0 0 0 0 0 0 4997130 1870471.4 0 0 0 0 0 0 0 0 0 387.3301_27 - - - - - 387.3301 27 4 387.3458_26.3 37980635.1 35674606.3 38100150.2 40780924 56620865.4 47531880 40767096.8 52627066.1 57420063.6 81754874.6 37786495.8 50963554.7 67354282.6 41800913.6 44597658.9 70545895.8 63949691.5 63854010 64006979.4 92189159.5 104638180 71660312.6 39968890.6 58629822.9 70274370 43385418.2 36955361 61978120.5 65331460.6 38429415.5 83221150.2 50751274 53925868.8 94412869.4 41107448.8 45837237.9 74087939.8 72554242.4 48205789.8 70445428.4 36158494.7 61790822.1 66969858 67792921 66360657.5 43326592.9 75333670.7 39783187.8 39316460.5 37952863.2 38701748.7 31550686.9 34876225.3 35586962.6 57538745.1 50728572.9 82549247.8 85135731.4 31528141.1 56363587.5 57253129.1 62941649.1 51423228.3 55692090.3 62827294 80992183.4 33958619.8 58007729.2 66945786.9 95756762 68799516.7 79558107.7 49148537.5 80064619.6 43113511.6 41285377.6 48115956.2 50716959.6 65976699.9 80593217.3 49960369.7 53305429.6 54857013.6 57738618.1 47051352.6 30432518.1 56041897.4 54800721 65406632.8 75659952.1 48402715.2 65401985.3 60980790.6 67453620.6 63174310.8 63848945.1 71530099.3 28226389.4 26141530 26345897 26635779.5 27558337.5 31078317.9 46373689.6 88859978.1 72485687 61866051.7 59401817.1 78932945.5 70311895.8 46605676.1 52560713.3 53886999.9 61969952.1 75405317.3 49356632.9 51433113.2 53148054 71559035.4 63775640.5 45459833 66838770.8 61914568.6 26117336 69397047.8 80061620.7 36773328 56937095.7 71624798.9 54520499.1 48804746.9 67591287.3 61173248.7 60026351.6 64882746.7 64032874.3 61939725.4 6662459.8 62086618.4 72777042 51036936.5 70463932.8 45295775.1 51018503.3 61912788.9 73136291.7 23817327.4 19936424.1 37575345.4 29913668.9 18662690.2 26907903.3 54367673.1 42858847.3 44068433.2 44731935.7 74623943.2 57377244.5 59030780 77590469 43945064.9 46712312.1 55624407.4 92281578 54663515.8 68207667.2 75254737.3 77618117.4 46875329 67840174.5 69749208.8 53974923.8 43251279.7 33024559.4 43614267.7 49159368.5 79043802.4 57081879.8 91779920.4 48468378.4 50234181.7 49714296.5 61282132.6 79529740 75258398.3 67001955.5 59123573.2 58921020.9 47049400.3 69416955.1 40486530.4 54415191.9 57763841.1 73577191.5 87500671.9 53926486.2 35458811.4 27258509.7 35123398.6 35420994.5 33510100.2 32603230 69981175.4 55587610 38583069.5 63820291.8 58960723.5 53222412.9 49264373.2 73744161.1 58549252.6 63631000.8 47529581.1 49746488.5 68615003.5 61826599.2 73370309.6 71252670.6 74284408.4 56142072.3 78648680.1 56027622.8 22189926.2 23082504.5 53280563.7 57437909.4 51377935.5 55339771.1 81655486 61160293.3 90632144.4 66132061.8 60169381 66290359.9 9105328.2 63474750.7 44139910.8 55973436 58298615.6 70000934 56908076.7 62934952.7 62536780.9 22208747.1 21502795.9 37663067.6 60291998.9 387.3458_26.3 - - - - - 387.3458 26.3 4 387.8816_72.6 0 0 3735981.8 105315.5 275888.8 0 0 873891.3 0 1372939.9 1281208.3 48131.6 335866.4 3751280.2 0 378925.9 0 428011.4 601075.4 0 0 0 170873.3 1274949.8 0 0 375392.6 118401 0 612044.6 341080.1 0 1354235.3 0 331708.3 679531.1 913384.3 0 0 580101.6 1508362.3 0 0 0 0 0 0 0 442931 0 0 0 0 0 548407.5 448959.2 0 0 295279.3 356704.3 607697.1 483726.1 397914.5 485700.1 645482.6 460241.1 251852.4 496998.7 335305.6 437145 463784.5 390409.8 0 0 0 300686.2 347981.2 0 391707.1 290146.9 437938.1 1248970.9 844413.8 488350.7 342812.8 0 357616.6 412726.3 1371278.4 433425.6 312537.9 516888 326242.9 761531.2 276303.3 345419.8 307211.7 0 7944903 0 0 0 164426.4 157785.8 0 240579.2 0 148791.6 1217211.8 0 0 13412.9 0 1893010.5 834220 0 410990.6 475999.1 24793.9 420788.2 0 1010646.1 0 0 255246.6 634382 0 1128637 427888.8 0 1655164.7 274991.8 169265.1 605161 0 462075.4 64838.8 0 0 0 197182.6 0 2539450.5 3600903.5 0 735721.5 4101556.3 0 0 0 784079.1 0 0 216906.5 0 1923460.7 499277.5 0 0 0 0 0 558673.5 595012.1 859246.8 0 1309317.5 0 0 0 0 0 0 0 324122.1 527367 694461 0 810503.6 0 79512.7 0 0 0 554148.4 3769285.6 862231.3 131253.5 811399.2 923990.4 184444 0 654261 288971.8 1434056.5 0 3935308.4 0 1675377.2 0 1204946.1 0 1343594.6 418431.2 327990.3 384753.8 366760.2 0 0 1271396.5 719571.1 109184.9 1175450.4 0 885688.6 227103.7 0 265032.2 0 318654.6 223851 429669.8 0 0 487935.9 643577.6 922981 885585 2452501.5 840396.9 235468.1 110887.8 0 0 0 0 0 506075.4 892595.2 0 0 0 0 4616527.5 0 1712296.7 196480.1 387.8816_72.6 - - - - - 387.8816 72.6 4 388.0563_65.8 10796818.8 12357378.8 10785000.4 10553131.7 13287214 7893244.4 9264676.8 9386042.7 12266457.7 7473936.2 15202617.8 11163834.6 10537967.3 10521564.7 11944075.2 4979475.1 9970713.2 9970183.1 13381317.7 9719142 7454539.2 8711083.2 8518013.6 14978621.9 9729647.4 11079784.5 11888483 12241789.8 13340850.5 14331541.1 11836090.4 9085462.2 7224739.7 3948684.2 12351917 11487814.1 10922841.5 4916196.4 10123863 10463621.8 7939530.5 6813102.8 7117009.8 7200151.7 11106229 15779856.5 8093097.9 9427249.9 10671799.9 8163876.9 14214395.6 9112354.6 10894614.9 10125378.1 13168293.9 10508636.3 7824876.9 9185731.6 9573216.8 9281722.2 11080740.4 13919994.3 10086709.1 14539593.7 12842110.9 15632035.7 8454318.8 9779082.2 21116216.6 11782216.3 11948556.9 10287786 7495955.7 8065753 10823774.5 10447697.3 13487964.1 8273266.8 12219333.5 12888178.4 11293623.8 12806865.3 18930379.3 8943794.8 8970885.5 8705003.1 11085517.5 12494653.5 10219511.3 7698522.9 9866840 8261623.5 8463473.9 7232473.3 8874423 10463631.2 9435508.9 9501621.9 8041756.6 8955586 7816376.8 10162327.5 8089652.6 9961498.9 11910367.7 13944199.1 13153811.3 12475518.8 8353491 16738526.5 13246171.2 14804278.7 13292896.8 10701149.6 17987257.9 7102153.3 11672076 10850091.3 11732494 7414527.5 4149781.7 12168485.4 5206350.2 7504677.3 12006989.4 10412855.6 9247412.6 10464281.5 11014708.6 10046665.3 6475893.7 13707274.5 12002734.5 12219073 9396233.4 12569135.8 10904210.6 0 8721427 8123940 10098950.7 8703814.4 8335191.9 8582840.8 12370492.5 10660000.1 10781614.7 11329419.4 11700985.5 7378514.7 8784622.6 3263028.5 6433421.2 10148658.9 9960376.1 5452370.3 6674718.2 7681253.9 7804942.3 8740539 9444863.5 7303223 10752792.8 8657621.2 9315965.1 13245281.4 9114560.8 9461261.2 9117568.1 10540336.1 7758892.1 9167977.2 9634465.6 10855229.3 3575943.2 11234786.2 13542225.9 13826465.6 11823473.6 10653983.3 12972454.7 10289387.5 7666818.1 9768089.6 12257163.8 11464721.1 14008087.3 11335509 18299599.8 9720908.2 9922942.2 13289646.8 10813177.9 12764996.2 12563526.9 11017836.2 15441112.3 11260236.9 11826332.9 10091633.2 8414412.8 8492754.2 13622052.3 8386267.6 14079079.4 14708507.8 11034881.3 13307130.4 11993149.6 15782590.2 12365124.4 9405101.3 9877362.8 12168801.7 12813050.3 15255313.4 12715061.5 14794564.2 7766898.4 10907469.7 10663574.9 11306359.1 11116065.3 11905432.6 13454967 11770964 11478333.9 13181296.9 7311714.2 13997004.6 11703835.6 11702758.5 6544150.3 7211504.1 0 8960286.1 8141719.9 12443713.9 12361279.2 6828813.6 7927877 6119602.6 8650429.9 4322100 6474243.4 7455951.5 8233176.2 388.0563_65.8 C01969;C08417 Xanthommatin;Gluconasturtiin;2-Phenylethyl glucosinolate M+H-2H2O;M+H-2H2O Multiple NA;InChIKey=CKIJIGYDFNXSET-LFIBNONCNA-N 388.0563 65.8 4;4 388.1175_80.6 0 423271.6 0 0 5173956.6 2128351.5 0 0 0 0 0 0 467630 4457822.1 0 291064.8 0 0 0 0 0 0 0 679066.9 0 0 0 479776.3 4832530.7 0 0 0 0 330908.4 4036729.3 0 0 0 0 641261.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1669468.7 0 0 0 0 0 505911.4 0 0 0 3813230.3 0 0 8920401.9 0 2376656 0 1516121.4 0 0 0 0 0 0 2926899.4 0 0 0 0 0 0 0 1065281.4 0 0 0 2259426.6 0 0 1144669.7 0 0 0 0 0 0 0 0 0 1488264.7 317603.2 890867 0 3993461.6 917111.4 0 0 0 0 0 2967031.7 361337.4 557707.4 0 0 0 0 0 0 0 0 0 0 0 206697.7 0 487023 4006929.8 654864.3 524061.5 0 307835.2 0 0 7279457.3 3332895.5 0 0 0 3600867.6 0 0 2535121.6 0 591902.8 0 0 0 1028880.6 0 0 0 0 0 748507.7 1634426.6 706578.5 2223026.5 1305964.2 555784 1443430.6 0 4868234.3 0 7500987.9 1013060.4 0 1128181.4 0 0 0 0 0 1997873 5722019 0 0 0 772928.1 0 1149894.9 949235.7 1025826 849784.5 0 893921.7 783351.9 1043074.5 0 0 0 0 0 0 0 0 0 0 1387437.9 0 0 0 0 0 623268.2 0 0 3452951.9 0 0 0 0 0 845170.3 0 0 0 0 0 1495930.8 0 0 1578100.5 0 694535.3 0 898269.1 803541.7 0 0 0 0 673976.6 0 0 779104.9 1642287.5 0 8116844.6 0 0 0 388.1175_80.6 C12096;C12640;C16350;C16371;C18679 Cyanidin 3-O-(6-O-p-coumaroyl)glucoside-5-O-glucoside;Shisonin;Pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside;Bisdemalonylsalvianin;Cyanidin 3-O-beta-D-glucoside 5-O-(6-coumaroyl-beta-D-glucoside);Pelargonidin 3-glucoside 5-caffeoylglucoside;23-Dehydro-UWM6;Prejadomycin M+H+NH4;M+H+NH4;M+H+NH4;M+H+NH4;M+ACN+Na Multiple NA;NA;NA;NA;NA 388.1175 80.6 4;4;4;4;4 388.1316_60.9 6873232.4 0 3169501.7 3151842.7 12106068.9 10478264 10348715.4 9572407.6 9462147.2 8893161.4 10450760.9 10053463.8 10969235.3 10597264.4 11096456.6 10737392 10385676.2 9928305.7 9792049.4 9611283.2 9442258.2 10234745.8 10514507.9 11770961.9 11444364.8 2750489.5 2665391.5 8237721.9 11411375.3 9210997.7 10091746.3 11125792.4 9317197 9586390.2 10792722 12121660.3 9190970.4 12284303.5 9762869.5 9417612.5 10504599.7 10403735.2 9635713.5 12531766.4 11892327.5 14113494.3 10096570.8 9537507.7 3040832.9 2765181.2 0 1199852.6 4555054.7 4662693.9 9737688 10330845.4 10444648.9 9852056.5 13070585.6 11724567.7 10892472.5 11986970.1 11663856 10555137.6 12071398.8 12436650.1 10427377.6 11229559.9 11741576.2 10281563.3 10123634 8945883.5 8874065.7 10395763.5 4574075.6 4521948.7 11382781.1 12560146.1 10418625.9 10618521.5 10165313.9 13602796.1 12478051.8 10445144.1 11316136 10532769 9329979.5 10672187.4 10090694.8 8472467.1 12388544.5 9183857.4 8251125.9 11814666.7 9477308.9 10627798.8 9077721.6 3211149.3 3436643 0 1182263.8 3805327 4161447.3 9261503.7 10500896.2 10545239.5 10974681.5 8592219.2 11531466.6 12126800.1 12918562.5 12390652.9 10994878 11173681.1 11130981.6 9596299.3 9838299.2 9921685.6 9899326.3 9108701.5 11155492.1 10760480.5 9736773.5 3794257.2 9718598.3 9394974.3 9050803.4 10746289.1 11013613.6 10617102.9 9629269.6 8838451.2 10695084.1 9603565.5 9067135.1 12472761.5 10718594.4 8039864.5 10315407.1 13230731.8 13100098 8986156.5 11138720 10728652.1 10410799.1 13939148.7 6044082.4 5732218.2 1463779 2505613.4 6499465.2 238169.3 9580465.5 9032335.7 11341993.9 8289340 10870306.7 10265598.5 7476391.3 10942522.6 9946909.5 9878023.6 12205648.9 9824568.3 10992739.3 13029988.2 8807557.3 9744440 10316840 13034423.2 11454080.7 11445832.1 11438973.9 4105249.6 3660347.5 11867374.1 11691616.8 11611781.1 9308431.2 11299629.9 10832496.1 10551745.2 10982427.3 10247183 9432907.5 9277726.7 10844205.3 8294246.2 11455368.9 10941178.4 8624442 10680402.7 7833408 8787779.3 10282458.7 9937953.8 4520293.4 4922074.9 0 0 3281797.7 3337706.5 9937201.6 11587043.4 11346909.9 11198157.5 12385604.3 11733434 11270733 10331972 10881658.8 11757150.6 9145646.4 12479216.3 10178112.4 12617591.3 10565046.6 11298069 9187908.6 10645400.8 9566596.5 10633903.5 5852063.1 3794026.1 11106599.1 10194595.8 11830247.9 12534087.3 10650298.4 10145286.3 9536238.3 5825528 10142848.3 9865645.2 4936879.5 9418893.1 10078675.5 11139530.3 9414226.6 11161760.5 9929370 9596991.2 9493093.7 2256517 3075634.4 0 6944416.9 388.1316_60.9 C18583 Dimethomorph M+H Unique NA 388.1316 60.9 3 388.1962_27.3 0 0 0 0 3475192.7 3437359 1968221 2617189.5 4224107.3 4257469.4 4679869.8 2615975.7 5054280.5 3944625.5 3086349.1 3354737.4 3095013 4335617.4 4740372.9 5505932.4 4823361.2 4807858.1 4437019.6 4712186.3 6810056.7 0 0 5590934.5 3014461.2 3495446.6 7055269.7 3509303.7 4583544.1 4143077.4 3518941.1 2725736.3 5901175.3 5716823.1 1634817.3 3518993 0 671619.3 1678836.1 3558001.4 3868564.2 4103395.3 5775963.2 2552069.9 0 0 0 0 0 0 2948970 3691423.7 5000296.5 3957376.9 1729660.9 3041826.7 2187966.1 4767344.1 3939926.6 3512315.9 5415520 2276450.2 2972079.4 2893906.6 3966490.1 5308230.2 5352384.9 3830107.8 3740787.1 6068532.8 0 0 4435484 3241268.5 5992166.2 6720149.9 6665728.9 3305940 4290550.8 2822136 1427049.7 3367019.5 2102729.5 3766651.8 3507420.5 3324176.4 2071897.2 2094872.7 3828759.8 3786444.3 2999276.8 2253577.3 3457301.2 0 0 6768199.1 0 0 0 2352420 5697256.3 3641343 4806344 3641995.9 4417519.3 5707770.4 2657857.5 3958733.8 3425874.5 4334438 2164978.3 4244406.6 3579148.1 4884556.9 2725238.5 4902542.9 3382372.5 4696199.8 2967396.8 2660875.2 3186691.4 3334315.7 2794638.8 2842989.4 2297741.5 3081503 2450195.2 10341807.9 3405639.7 5615627.6 2928230.1 4239849.5 2836153.9 1270676.1 3709585.2 2296194.1 4198475.9 1656699.6 4401968.2 1333654.6 3092537 4198807.6 0 0 0 0 0 0 4043064.9 3115423.5 4811888.7 3900806.4 2448234.3 2934328.8 2238209.4 2551873.6 3020713.6 2113052.4 3018957.4 3550601.2 3808846.3 2248197.4 2791942 2992087.2 4143806 3362167.7 3561960.6 3296091.3 1937182.7 0 0 6756364.5 5057980.6 3128825 3218614.6 5676346.1 6691164.2 2387895 3950367 5535764.6 10283377.5 3380915.4 3549223.1 3161245.2 3853573.5 3919128.5 2607540.2 4394143 4200318.5 3487334.3 4880267.5 6011488.2 0 0 0 4374317.3 0 0 2637871.4 3721151 2905738.6 9898703.3 3398637.9 2751049 5456781.9 6631880 4242794.5 3859180.3 4466404.3 4066621.6 2599863.4 2903741.3 2472463.6 4502635.4 3238406.3 4028271.8 3608978.2 3469255.5 0 0 2749004.3 4256984.6 0 8105730.9 3184226.1 3035854.8 3190130 5805934.6 2725814.4 3190933.3 0 2337107.3 3380595.2 2840209.9 3098325.8 2722201 2895379.2 4530375.2 2769771.1 0 0 0 2404349.6 388.1962_27.3 C07127 Terazosin;Terazosine M+H Unique InChIKey=VCKUSRYTPJJLNI-UHFFFAOYSA-N 388.1962 27.3 3 388.2539_28 8989518.1 99341057.3 26509941.9 24484603.4 4502132.2 2252485.5 3226151.3 6471343.6 2012542.3 1909687.3 2220878.8 2409592.1 1330061.1 2612254.7 2273155.3 2786626.4 1323497.1 6976269.2 2506645.4 2569989.7 6085525.4 2575398 2771679.9 4112972.3 3118246.8 25170150 25305214.1 1935237.8 2521074.2 1393321.4 3595750.6 6020124.7 2161941 6254817.9 796074.2 3522327.7 2173496.4 4785535.1 4014277.4 4050244.1 4051288.5 3239798.5 1009373.1 2864530.4 2136959.2 3000118.1 3906955.1 2035157.5 21881948.2 23991719.4 115487357.6 96600964.7 25571241.2 24112239.5 3055737.1 1352683.4 2485199.4 5699379 5215193.2 0 1504895.1 1491260.6 0 3989592.7 4187904.2 0 1376207.7 222124.5 8940324.5 9824712.6 3587008.2 6464003.7 711625 0 26036331.8 26037998.6 2009531 527946.6 9927410.5 1190036.3 2727970 4237921.1 2810471.3 0 616073.5 0 1302636.2 0 47031.4 3674784.5 6710240.3 47272.3 10132097 0 0 10354938.9 4627186 22827429.1 21641272.1 108405360.3 93391683.3 21541347.2 19400680.6 1111338.5 1656384.4 1806206.1 354398 3251223.5 369017.9 1582706.5 711793.8 5931422.2 687778.3 4680762.2 8330878.7 2125113.5 4439133.4 3241681.6 3716479 1281118.9 16651486.9 3534063.6 1860131.6 20396961.1 8223076 3948426.6 357076.6 1189710.5 6395912.5 3072938.1 3101425.7 1159056.8 5102929.2 5846321.5 2346164.4 4986333.1 3962944.4 443479.7 2444203.5 1706747.6 431717 2198070.3 26930330 3167516.7 5256741.9 4587561.9 22831735.4 21541332.4 118443000.1 86455272.1 36049806.7 14769170.8 2971551.1 1651507.4 0 21260218.1 437020.7 2314257 452567.6 1704663.1 731884.3 358332.9 1880480.5 10351339.7 1058001.8 0 1182288.5 0 11354738.6 933007.7 9121131.7 3230496.4 2108607.1 27063022.7 17306666.1 988840.5 1911141.1 4078788.4 2212985 864176.7 2308764.7 3453653.8 542821.3 0 2188714.7 4123953.6 1580423.9 1374360.7 2248093.6 28747015.9 614330 3647031.3 8585024.8 3155648 1816845.3 1012565.3 27944258.2 14574808.5 118784997.1 109026132 23319249 19021449.4 2808185.8 3679321.1 3882764 3142165.1 1887576.7 3721773 5871477.8 6110481.2 2657635.3 803296.4 1464815.6 3830730.1 2483826.7 2158222.8 4301178.7 2153134 3778860.3 1490795.5 1436219.5 2208421.6 22395166.4 24037341.5 3166630.9 1035163.8 3888006.5 2665181.4 3013202.8 3533072.6 1345236.9 2028666.5 2200500.4 3227345.2 867812.9 1305183.1 3474443.3 2502414.7 6832916.7 6117002.1 4423892.4 2506267 4007033.8 21078064.5 19172226.6 105191129.3 7367700 388.2539_28 C01912;C17708 Erythromycin;Erythromycin A;Abomacetin;Fortimicin A;Astromicin M+ACN+2H;M+H-H2O Multiple InChIKey=ULGZDMOVFRHVEP-RWJQBGPGSA-N;NA 388.2539 28 4;4 388.3057_27.7 4072530.3 3927509.4 14418341.8 3351351.3 3807410.2 6759645 3801007.7 4122523.6 8759954.5 21038799 5255808.3 5126332.6 4255756.3 3508076.7 4763549.9 4103131.7 2990952 5149264.9 13707226.4 3916574.7 5209922.1 10158077.9 3362852 5748770.6 6874560.2 0 4898667.1 10114220.3 13225741.5 2877612.2 3666918.1 3785756.8 6756088.6 5714543.7 7180747.5 4888461.5 5236047.8 5774746 4217122 5157673.8 4249465.9 4932742.3 4631969.5 4117543.9 19589131.2 6513578.7 3594314.5 3783351.8 7974223.7 2253349.7 10201449.9 11867573.4 1464117.5 12998041.1 8991355.2 1945083.8 4271291.3 6571784.1 971206.1 7308716.6 3689489.7 8972766.4 1737518.1 7655044.5 9093747.9 8073424.2 1079734.4 3798931.8 2801801.7 10217232.4 7980974.4 7245603 13010400.3 5957945.2 17020662.2 7528838.2 4142899 9423781.9 4333194.8 4633724.4 5624987.7 4155914.5 8473722.8 3553223.8 6449164.4 2197359.6 6279043.1 4135731.5 10247496.3 6855477.8 3601911.5 5229434 2932080.1 5692736.1 1435010.6 4350704.1 5542041.7 5647330 2847904.2 8688720 2461477.6 3762013.7 2588062.5 4635928.5 10615525.4 8301367.8 6693713.4 11231937.5 4577792.4 8092559 7059509.6 3706578 10316773.7 3469893.8 4619053.4 14117377.5 4693204.9 4513555.6 14446557.2 6726541.6 6025761.6 5790485.8 2951273.9 4695819.8 3944581.3 11923991.5 10719953.9 3014177.6 2935444.6 6159833.5 2889882.5 18539738.1 5594264.2 4729892.7 3757132.1 15627259.8 4765125.5 4321065.3 7320714.3 4934396.2 4256423 11812354.5 3920891.8 2829808.7 4323125.7 7543710.2 2859394.2 14087046.9 1337102.2 7898488.5 3399614.9 0 12305992.2 3854894.2 6620505.1 2549561.7 3862628.5 4641175.3 2781606.8 3138620.7 7647121 3412901.5 2592012.7 3135632.9 12254393.1 19238344.6 5277292.3 3226222.1 6816700.5 3292849.9 3190497 5620376.7 4290747.9 10312769.9 8506043 4318815.9 3881314.7 4014521.9 9233034.6 4576992.7 10009160.9 10401346.3 2697521.1 3274274.8 5257246.7 6567806.9 14685805.2 3634581.1 11044762.7 3346169.9 3454086.8 4091061.9 7418143.1 4261426.6 15868229.9 4122811.8 12033467.2 10756728 0 8086779.4 6421259.8 0 5222774.4 12952467.7 4378709.1 7919122.3 3333545.9 4430977.5 5855020 4196558.4 3874721.1 5282757.8 4921504.9 3620247.7 6389321.2 4969511.8 8708689.1 15878540.6 3033869.7 7571990.6 6470724.3 5128084.8 17621522.9 0 1307038.8 6763107.6 6317357.9 3999949.9 2556264.8 6944574.3 13981113 6950689.3 3607109.2 2369370.6 0 3448866.8 2912147.5 9024794.5 8049440.2 1900157 1955759.7 3689375.4 5824110.9 14746663.1 0 0 5176064.9 388.3057_27.7 - - - - - 388.3057 27.7 4 388.343_19.3 6915250 5390791.3 3496730.1 3863241.7 13610724.7 12169994.8 7164525.1 10303103 13832852.1 25698142.4 10297910.8 14416029.4 16965891.6 10175651.4 10903539.2 16823751.9 11564982.3 13493582.2 14374103.7 22771736.6 24158006.7 28654889.6 9588173.5 14601479.5 17746246.4 846037.4 858403.7 21306014.2 21133306.8 10030877 18141250.3 13663171.6 17026141.5 19253585 10800685.9 10715459.6 16608511.4 19182054.1 10584865 16749864.4 8219675.9 15105158.4 15392153.7 17968899.8 17596430.8 10213300.4 18079250.3 8394406.4 702809.4 4602052.4 9926598.6 7599159.5 1316064.9 1384520.7 9508973.8 13925856 19255296 21208106.6 7843498.8 16155899.5 14700961.4 17247822.3 12869741.3 13578455.9 16290262.3 23747630 9718773.4 13230758.7 14181404.1 25504601.3 14633604.2 20348898.9 13836811.5 21454614.1 1263228.2 1306638.9 8937948.2 16186848.9 16570665 21053325.9 10838643.1 12724650.4 16975747.7 14831345.4 12259726.2 8597751.3 14791675.8 13310522.9 19685838 19894417.2 7983201.7 14045296.3 8776002.3 18044027.8 14956267.8 13629594.2 17046063.5 1258898.7 1293358.9 1259735.3 2044926.9 644360.8 537152.3 9627669.7 17358570.4 14975178.2 11391248.9 16141106.8 19059880.1 19323415.4 13645483.9 12387973.7 16380857.1 11300794.6 17672331.7 13883643.2 9096138.6 13019664.8 17615611.8 19172812.8 11368551.4 19606212 13944034.8 622105.3 18263276.5 17026785.2 10694227.1 14248829.5 18203873.8 14132154.4 12474724.4 21307870.2 14953730.7 14875350.1 13569228.1 14246291 17555825.4 6048037.2 14679002.9 19849560.8 11262681.3 27703313.9 9791879 9981188.7 15782018.8 16402398.3 531445.7 511506.4 296071.6 9629517.3 1355055 1074247.2 9376664.4 11374269.9 12149579.1 11289861.4 19069455.7 16096975.5 15232264.7 12611817.2 13241121.7 11124500.8 13257938.7 21501624.4 14353727.5 19159367 17570780.9 20003307.2 13725456 16232901.8 16619582 16640906.9 9779736 1117704.8 1124157.6 12014101.5 21863412.1 14054592.6 32009270.1 11549819.1 11150076.2 11430595.1 16745725.5 14908793.8 19359043.4 17592180.2 9316546.7 10248601.4 9802893.8 16973311.5 10734640 9354132.6 15026387.2 19068187.4 19827979.8 13711327.1 1145673.1 855698.4 3433712.3 4532169.3 499291.2 452832.3 17294365.3 15202241.3 7352120.9 17094720.5 13811996.3 14782332.7 12439399.7 19362950.9 15444799 17362735.9 12448203.4 11551267.4 18969849.2 17829519.5 17794964.5 16814381.7 22388000 13098464.9 26358547.9 15021625.7 3591330.8 371840.7 6714759.1 11477403 11593884.7 12430617.3 7741596.8 18283189.4 25473835.7 14835879.3 14700548.5 17389307.6 4679859.5 16894421 7745555 17257775.5 15569479.1 11713698.8 12759558.5 13756154.6 16219234.5 3801600.9 3457367.2 8813956 8285151.2 388.343_19.3 C19805 Aminopentol;AP1 M+H-H2O Unique NA 388.343 19.3 4 388.3932_23.5 0 596254.1 546827.5 2071528.4 5642526.2 478302.7 204342.6 0 0 0 0 278215.2 0 654593 530295 318047.2 0 665174.1 374824.7 0 0 0 441646.6 536618.8 0 1517548.8 0 0 0 0 1147746.8 0 0 0 0 0 241325.8 0 0 0 0 413835.7 1109693 492299.1 252731.3 281649.2 289199.6 415701.2 0 0 478989.9 176292 228483.5 2438942.5 0 240757.3 553706 0 0 0 199181.6 41921.2 674122.6 540870.4 67693.1 0 497278.2 1119472.6 430978.3 553273.5 13235.8 0 934770.5 0 159578.9 132546.4 692641.8 0 4483434.1 882646.1 869674 74667.1 350347.7 689281.3 528830.5 0 0 531524.9 0 0 642797.5 195773.1 0 0 1164486.1 0 1260181.9 152707.5 0 0 1033261.8 281790.5 0 0 554654.1 0 86885.1 293710.9 0 0 0 0 0 0 0 93156.9 356573.3 0 269676.9 0 0 484439.5 727516.1 2366085.1 0 0 0 0 956273.6 0 1294055.5 0 78304.7 2241567.1 0 944500.1 0 0 0 0 149746.6 0 299298.4 310792.1 508215.7 94170.4 80402.1 1148447.6 1070707.3 0 0 649850.6 77424.5 1722355.3 0 390484.5 0 0 0 0 0 0 703611.8 128155.6 0 0 413000.1 0 0 0 358796.1 0 0 4425888.5 2590355 0 286488.9 288321.7 0 0 116578.4 145280.5 0 0 0 0 0 418655.2 0 0 0 427577.7 0 0 0 25904.2 1167876.6 41439.3 1640761 533045.9 0 3051993.9 2666 797306.8 72698.9 0 159506.3 0 2365654.3 0 374913.3 0 0 252285.7 0 0 0 0 1165416.2 0 0 0 278229.2 303951.4 0 0 0 0 0 399912.2 0 0 0 539745.9 0 0 0 871148 0 236302.7 689471.2 0 0 0 0 0 0 388.3932_23.5 C05416;C17433 5-Cholestene;Cholest-5-ene;Tricosane M+NH4;M+ACN+Na Multiple InChIKey=DTGDZMYNKLTSKC-HKQCOZBKSA-N;NA 388.3932 23.5 4;4 388.7103_56.7 17255437.3 74293968.2 59142395.8 58613660 30775934.8 37077725.8 31131672.5 28255344.8 34487216.7 33262276.1 32680020.1 27547596.5 24339820.5 30512996.7 28610030.8 28515896.1 34333945.9 35288742.8 33861232.3 30011951.2 32934851.8 35143204 34506422.2 28461536 37573149.5 62488828.4 62826176.4 48523122.5 35667092.3 40875630.5 29831491.7 39692524.3 38367462.5 27262708.5 44171703.6 29599640.6 31742511.3 33329233.5 29288174 28162346.1 24974552.6 35477426.6 32547130.9 30038805.7 22553118.9 30414861.9 27832810.2 30743947.1 59255166.6 56231007.5 67401278.9 80604350.6 63369761.4 66017352.5 29275283.5 32692453.4 29181248.6 31631302 30939313.6 29886923.4 35682469 31377888.2 36661494.8 26420381.5 31575261 32945322.7 36748041.1 29337669.1 32801367.1 32050230 31162197.3 39289838.3 29738589.1 28674196.6 60919734.6 59954424.9 27579908.1 29413352.6 28117690.7 31789131.2 29859727.5 28199528.2 42695113.5 29411997.7 28609474.1 31078095 28684458.3 25997441.1 30862612.8 40662650.6 33049120.9 29212494.1 43101968.9 33166640.2 31310948.1 27567056.9 33362835.4 53621160.9 53469017.4 64724096.7 68043306.5 55044535.9 58009246.2 33833046.3 32201597.6 27836619.2 31350551.7 30726613.5 35741512.7 32141411.3 30274070.2 28669273.7 30670783.9 31666754.7 34908235 29948549.5 31357385 28117175 32805491.5 32630129.7 30923741 31597597.6 32680489 56669784.7 31727163.7 30615708.7 73661159.1 28430863.1 28439969.9 29389092.1 29725693.1 33774130.3 34459368.7 32038162.9 33829034.2 31231830.3 28673504.9 0 30851669.8 29378816.2 30163942.7 27306966 30466894.5 29199443.5 34917205.3 32157044.2 65370193.3 60501010.9 73324630.7 77989681.6 79083395.1 45678989.6 39154031.4 30954810.8 35556416.8 35736385.5 32249444.8 28721201.1 36000630.4 35911821.2 35786624.1 34057797.4 34193018 31800681.8 37561151.6 46050883.6 34183900.5 30655387.3 32047603.6 30218249 27022639.5 28767376.7 31978678.1 58678287.5 48009671.2 26601009.7 27032580.2 27928175.5 29794504.2 32467359.8 30384886.5 26357216.3 27750351.8 28494120.9 31336693.3 30071944 28064907.5 31884351.9 28933779.6 32656741.8 28501495.5 27813744.9 27501994.9 30553069.4 32133789 31475000 62795041.5 62612612.3 60365406.6 71536387 57252610.2 61417585.3 26377975.3 39209580.8 26765332.7 27046510.8 35539754.8 26485862.3 28726104.2 27631878 31348838.8 32467270.8 48024827.2 28795278.2 30794603.4 30552279.5 30236661.6 26723778 31118079.4 30258594 32300793.9 33578897.4 61992884.1 59247621.5 29269123.7 28741664.9 34660500.2 30130416.6 26735628.4 28048575.9 25413315.8 45679383.3 29666730.5 29911661.3 0 30958558.1 30731067.2 29288444.6 31606492 35558197.5 30377257.4 36584516.4 24463730 53582669.3 57053429.5 62447175.7 26061061 388.7103_56.7 - - - - - 388.7103 56.7 4 388.8104_119.4 0 0 0 0 2552667.7 3933869.1 0 0 0 2108633.3 0 0 1275115.2 3035197.5 0 2978432.7 0 0 0 946831 0 2636541.4 0 0 3286558.2 0 0 1741124.4 0 5306250.6 0 4591441 2266808.8 4705887.7 3725029.4 0 0 0 0 0 0 3441341.6 2669224.3 0 0 0 1685950.7 3178498.2 0 2843453.9 0 0 0 0 0 0 0 0 3607369 0 0 0 0 0 0 1884803.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1213825 0 0 3165070.2 0 0 0 4412068.8 0 0 0 0 0 0 0 0 0 4871222.6 2254590.2 0 0 0 4175614.1 0 0 3222597.3 1936805 0 0 0 0 1483702 0 0 3372378.3 0 2087836 0 0 0 0 0 0 0 0 0 0 2437415.7 0 0 0 0 0 0 0 0 0 0 2197887.2 0 0 0 0 0 3447371.2 0 4613290.2 0 2262053.4 0 2464385.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1646095.3 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 4658197.8 0 0 3704233.8 0 0 1595684.7 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 2244371.1 0 0 2685819.1 0 3068002.3 0 0 0 0 0 388.8104_119.4 - - - - - 388.8104 119.4 4 388.8724_57.7 4448464 271450.9 2825280.2 3788142.4 2296259.3 1955439.2 1905457.9 2301375.2 1923333.3 2949223.9 1607901.1 2299382 2642674 2117362.5 1613874.3 1917942.8 2304407.1 3025152.6 2222465.4 2323385.3 2441991 2803685.5 1443340.6 1852023.9 1813245.1 2613332.5 8516281.7 3801864.5 3902651 2021042.6 2475389.9 2818008.4 2053485 1992798.6 2018667.4 1280996.4 1926906 3060574.9 2010522.7 2403190.8 1495100.1 2340661.3 2024757 1136421.4 2857348.3 1811299.7 1693026.2 1788235.4 1684229.1 2128816.7 7694235.9 6553212.7 8514989.3 2978434.5 2332913.1 2632233.1 1879275.4 2013498.5 2605619.7 2703838.9 2749084.5 3980690.2 2130814.9 2398397.2 3064667.1 2346767.7 2721584.5 1444295.4 2915521.5 3239236.7 2405059.4 1745190.8 1996211.7 2033227.8 2248989.4 195759.1 1680796.6 2695009 3037495.3 2342023.1 2792807.9 1909745.5 3555461.6 1227494.8 2175258.8 1204566.9 1687612.5 2617928.8 2522764.8 1350625.2 1298638.3 1979571.2 2070618.1 1214736.9 1280822.6 2508253.7 1978981.2 2230347.3 3474686 1951630.7 7263558 2901778 2897386.4 2227635.2 2299326.1 1509065.4 2430627.7 2133519.3 1775588.1 3534313.6 2479081.6 1588863.2 3373913.9 3160858.7 2720361.4 2343590.2 2191678.6 2052099.4 2798589 1508541.4 2250052.3 2971172.4 2524621.2 6552802 1906426.6 1817824 4715501.7 2248277.9 1673188.3 2171165.4 1121735.4 1730323 2258333.5 1822395.4 876789.1 1750196.2 1504591.6 0 1762361.8 1082592.7 2067819 2856121.5 2087266 1474677.1 2959035.1 2400285.5 1687583.9 2807574.4 6677589.8 0 1098774.4 0 2215512.6 1709651.1 0 1167967.9 0 2522579.9 8548381.8 1791323.5 2050444.8 1764504.6 4459737.5 1133362.7 5149830.1 3352559.3 1381796.6 1865053.1 942530 1302573.7 1490590.5 2157445.8 1545509.6 1520172.9 2426687.1 2006913.8 2581473 2094409.9 3051676.5 2694547.9 1713317.1 2971695.8 1572317.1 3757887.4 2509978.8 2247883.5 2164088.5 1687031.4 2361264.5 1461352.5 2052237.7 1973693.2 2872079.1 2608670.3 2200520.9 2249190.7 5564782.6 3732397.5 3053234.2 7472730 5659247.8 7186531.2 2489729.9 2178078.1 1702578.8 2380593.1 1964692.4 2095717.5 2486894.5 1628751.3 1799870.1 1941955.2 2414419.5 1897395.9 2144624.6 2044332.4 2627382.2 3299492.1 1903913.2 1768848.9 2443491.3 2189917.8 2142770.1 0 2217241.4 2382174.8 2231204.7 1935453.3 2003552.9 2424118.8 3384299.9 3413205 1928508.8 1770710.2 0 1769840.7 1963602.2 2170321.8 1720857.3 1654463.1 1546402.5 1674609.9 2075467.6 1409475.7 6882402.9 1947528.5 3507752.8 388.8724_57.7 - - - - - 388.8724 57.7 4 388.9393_59.9 1964475.2 0 0 0 2377517 1381195.5 0 0 693967.7 2355277.5 273240.4 0 0 1861921.7 483575.8 1204917.5 1449347.9 2076528 1671373.1 890891.3 1343956.1 1073114.9 1621323 0 2191535.7 0 0 0 936820.8 1511608.1 2810646.1 1127782.2 1102681.5 0 0 0 1491688.2 1548669.3 0 2266174.8 3194290.5 1871336.7 1993019.2 2999932.3 0 722429.1 2016477.4 3104659.5 0 0 0 0 0 0 1372172.2 1942561.8 948355.5 1798124.8 1718990.5 0 1079050.3 0 0 0 0 3444303.6 2105721 1762160.5 2419732.4 1833258.6 1815910.8 942229.2 1434805.8 2885832.3 0 0 1051160.8 0 918376.3 305546.6 1431945 1267848.5 2841042.4 1469668.9 1593199.8 795880.6 0 1516556.3 721083.3 0 1078900.1 0 0 1341256.3 2410298.5 0 1538333.7 0 0 0 0 0 0 0 1805937.2 0 1938285.4 1068703.6 1869287.4 2103263 3535583.1 0 0 907357 897837.2 4777159.8 1682303.2 0 723699.6 1266944.1 0 2840241.8 1345575.9 0 1449806.6 1393742.1 0 2992686 0 833227.8 0 1438563.7 1314718 1306545.8 1428456.9 943389.8 873022.8 0 1109467.3 1955452.5 2440301 1400030.4 853420.6 1584848.1 1593999.9 844404.1 0 0 0 0 0 0 0 0 1857776.7 0 1898747.7 0 0 2017211.9 1565352.9 2718546.1 1177345.3 1812917.9 1714535.4 2359967.2 1472572.6 1305321.1 0 831672.7 1129895.2 4844643.9 0 0 0 1777298.1 1021338.9 0 0 858798.4 1300162 244600.2 970904.3 1483506.6 0 1672276.6 0 1483263.3 0 1624783.3 1202172.8 0 1214510.7 962613.1 591702.2 0 0 0 0 0 0 0 1749328.2 0 0 0 1209339 0 0 1931208.6 1125640.5 1318417.7 1213065 0 1062862.5 1537304.9 1006949.4 0 1056748.9 1128373.9 1113321.3 0 0 0 1232013.4 1721454.5 0 0 1282257.8 1135875.9 4864903.7 0 447266.8 1930372.7 0 2093976.2 0 0 1304890.1 1781414.1 0 1371084 0 0 0 0 2112611.8 388.9393_59.9 - - - - - 388.9393 59.9 4 388.9542_61 0 0 3585327.3 3330076.1 4552855.8 2989879.7 3868940.3 8227627.1 3079805.6 3067838.5 4834860.6 2629164.5 4819816.1 3441722 2530996.5 2866341.9 2691984.2 3877327.2 2918627.3 2804814.8 1396943.4 5035746 3190314.5 3238777.4 3491910.5 6673851.1 0 5241562 2878125.9 4014703.3 3643339.5 2282337.1 3070502.8 3961985.2 4802787.8 3173851.2 2978151.7 2185669.9 3819431.2 3724829.1 0 2748262.4 3775704.3 10267829.3 0 5078669.7 2152205.8 2441299.9 2600992 4965042.8 0 0 0 0 4602096.1 2736711.1 4822231.9 2766056 5195167.1 6269287.8 2462151.9 4997342.4 5094123.7 5266172.1 3298676.2 4932518.5 4414490.6 6798495 4062050.5 194010.4 2023117.1 3347623.1 2261758 2106510.9 1976743.5 0 2591050.3 3887596 2179433.5 3800940.7 2576136 4687742 5036321.4 3216637.3 6149007 4632791.5 5281802.8 4446796.4 2929917.1 4962804.8 4589499.4 3739190.1 7632312.2 4756447.5 2169718.3 3910851.7 2027984.3 2496587.9 0 0 0 0 9738027 5101351.8 2911516.2 4182616.8 3898638.2 1345680.2 3581378.4 3923180.3 5081438.5 2742065.1 4655756.9 3476692 3384688.8 1572446.3 2967590.5 4040329.6 2995574.2 3156990.9 5396494 4005769.8 3297490.8 0 3338156.9 4154908.6 0 4992609.7 5042737.2 4555988.9 3596910.2 2641586 3532897.7 2740122.9 3599153 5409619.8 2554647 0 3379056.2 5007912 4705666.4 2250198.7 3559997.3 3389297 3297627.9 8188608.3 2296570.8 1786755.5 0 0 5210396.4 0 3909072.7 3888552.2 7713119.9 4176890.2 4269712.4 1312185.3 3316695.1 3994747.8 4336814.5 5165140.3 5700446.8 2278269.5 4205171.8 4596858.7 3803974.3 2408311.1 4261387.5 6685365.1 6632016.1 3747371.8 6411007.5 3584505.4 2258114.9 4975537.9 2760075.5 3521458.4 2869743.7 3146490.4 3223380.3 2526044.5 2347292.2 3729133.6 5541870.8 2572167.2 957255.4 3417477.1 5658776.6 2924095.5 3526848.9 1521140.3 1594492.1 2161784.1 1772652.5 1827192.5 3844122.3 0 0 0 7009220.7 2320864.2 1726139.9 7102520 6597216.5 2974854.7 6505521.1 4547868.5 1618150.1 4441122.9 2762985.6 5545313 3932930.6 4567473.2 3192409.5 3535153.8 3926468.6 5049396.2 2490833.9 3524284.5 1464617.6 4164857.3 1423787.2 0 2620709.1 2797723.1 5129121.7 4949438.2 3510149.2 3254947.5 2646636.5 0 2962555.7 2052551.2 0 2595501 3316614.1 6825209 3880753.4 4412827.5 3900135.4 4515637.9 5171898.3 0 1603753.4 0 1958433.9 388.9542_61 - - - - - 388.9542 61 4 388.9856_69.1 351491.6 0 921697.1 344746.6 0 734298.5 722215.1 477611.8 1695092.5 1387428.5 0 753049.4 0 5640941.5 280721 674772.1 631174 804509.7 497008.8 704180.8 743413.2 368043.3 519842 0 761782.4 0 465401.5 501619.9 2390261.6 0 825452.4 0 781225.6 858553.4 0 0 0 595043.7 2712041.9 977267.2 658872 376227.5 1902766.3 462898.2 592435 958008.1 668547.9 3405424.1 482956.3 994319.1 291934.7 6476328.8 0 0 605675.4 1079723.6 629156.6 756452.3 0 523245.9 0 0 0 492808.9 0 0 0 1083193.7 0 700750.7 0 280162.7 166652 592434.3 1160776.9 0 685375.9 0 587933.4 0 552317.3 537911 615919.4 1798928.7 1651262.3 549755.5 0 426019 672742.5 486319.2 987348.3 495323.2 743460.8 0 401943.6 822247.5 617362.9 417635.4 2841990.1 507217.7 165344.9 0 1544368.2 0 312536.5 582914.2 544623.9 512751.9 2006717.7 596240.4 493298.3 0 3790329.7 545785.2 0 527916.8 537021.3 3693709.6 156274.9 205929.1 1720044.3 472166 1654381.6 0 1630497.4 340223.8 0 0 441706.5 1924346.9 624422.2 323451.7 2265732.4 502439.6 2356528.3 0 345259.5 0 1554552.9 394823.7 405463.5 603401.2 238804.9 708322.4 561275.9 0 118393.6 0 2977732.8 554355.2 0 339926 478920.7 431026.9 0 336760.7 603196.8 383351.3 267187.8 525430.4 1729761.2 670237 979849.6 717090 1344060.9 585273.3 748437.4 1354834.3 5563935.4 2107453.9 1894278 800925.6 573897.4 394634.8 275945.7 1059564.7 409366.2 500732.5 536166.4 544881.4 1198179.1 544412.8 643902.3 431460.6 2532662.4 700475 892897.9 884061 838571.1 885818.8 282919.6 524609.1 464834.2 1441739.7 571637.9 643257.4 1983907.6 1862995 6014712.3 122608.6 4051564.6 1241563.5 1041014.5 0 0 392743.6 4287906.5 4764797.6 0 419206.8 938575.2 0 648063.2 627991.6 234971.2 432715.6 2529566.3 0 571985.6 805685.4 519945.3 762230.1 525378.6 419992.8 616132.7 430013.2 1455276.2 1765671.4 739774.6 613087.5 309520.7 374592.5 421868.3 547048.3 0 425481.3 622882.1 0 410115.6 541912.3 374653.7 750282.4 426896.3 2814067.9 935426.5 259577.1 803952.8 388.9856_69.1 C11043;C12283;C18301;C18341 Methoxychlor;Saccharin;46-Dichloro-3-methyl-cis-12-dihydroxycyclohexa-35-diene;Sodium L-ascorbic acid 2-phosphate;VCP-NA M+2Na-H;2M+Na;2M+H;M+ACN+Na Multiple NA;InChIKey=CVHZOJJKTDOEJC-UHFFFAOYSA-N;NA;NA 388.9856 69.1 4;4;4;4 389.1318_64.9 2006789 4964312.1 3869307.2 2215483.5 2538098.8 3373353.3 3882647.1 6411728.7 6382345.5 7510973.7 2984410 6099997.3 4146030.5 4312704.1 2745646.6 6283175 4098552.9 5830236.3 9231995.2 5985345 5267405.7 5117875.5 2539202.5 1698639.9 5882005.2 0 0 12057953.1 6952103.4 2240940.6 4772641.7 3064778.9 3226665.7 2564531.7 3916140.5 2511067.5 4306598.8 6199049.4 5992389.7 6305329.2 3376325.5 3587256.3 1559249.8 3101038.8 3878569.8 3823107.3 3842193.6 6202550.1 4370757 1611149.2 1127371.9 5176741.5 0 0 4755502 1842011.9 8346845.1 5517231.6 2414277.2 4370996.2 5750939.4 3424047.7 2749338.4 1224072.1 4982871.2 4447306.2 4566720.6 5763395.5 3221218.4 5899100.7 2070061.8 5129235.6 4053460.4 3207263.4 0 0 3741842.2 2948668.5 5707838.3 6614157.2 4262329.9 4399865.6 5465404.3 2765489.4 5774837.9 4009374.9 5705702.7 3526168.2 12609599.4 2623959.5 3734085.3 2854914.6 6170348.3 3722807.7 7824616.9 4742453.1 2446656.2 0 0 1857000.6 1958221.1 0 0 5490002.8 5687146 3206159.2 5051142.4 4102116.3 1797686 4271670.7 6598676.1 3705774.9 8653939.3 5335933.9 3970272.2 4044833.1 3983352.6 1641313.7 6655754.5 4155176.9 2088503.9 4171950.8 6598668.1 0 2865012.9 3226687.5 9231916.8 3752440.1 4702583.4 4653097.2 9444936.2 4386802.1 6658119.5 5943793 8164810.2 4807077.7 3577984 0 2095398.9 2217093.6 3905449.7 3600628 4012501.1 4789286.1 4690518.5 3272981.8 0 0 10687116.1 1240763 0 1779660.7 4389678.1 4919508.5 3283903.5 2518109.4 6245567.5 4338762.2 3052228 3067201.1 4875002.6 2005758.4 4249565 3443981.9 4121015.9 3720851.1 3986995.6 3050493 2947785.3 3734242.3 4447299.2 4230387.4 5799973.1 0 1633674.6 4753016.9 4557762.7 4740648.6 5013013.4 3822317.8 8616491.8 3733958.6 7091067.9 5003826.9 5832463.1 4814207.4 3620758.8 3863673.2 3406157.4 2544174.1 5047201.9 4780941.6 4895358.6 8642519.4 6991260.3 14355866.6 8249392.8 4882008.3 2539767.9 1570507.4 0 0 4974179.4 2335175.2 4783039 6902437.5 9104378.7 3514402.7 4151221.2 4562873.1 0 3437046.6 5912711.3 3137590.1 6217144 6135986.2 5490877.8 6658604.1 4226251.5 4241913.5 3718173.5 10838023.3 0 0 4180290.1 7014467.8 4701727.8 3923417.1 3629664.8 3154858.6 8830813.5 5077340.6 2014246.6 2862760.1 0 2680567.6 4972695.1 6257092.9 4733591.1 7358403.4 2041441.8 1943875.8 3144938.7 3965337.6 5088406.6 795485.4 2593896.9 389.1318_64.9 C16489 Fructoselysine 6-phosphate M+H Unique NA 389.1318 64.9 3 389.1362_59.8 92852127.1 8863529.5 59541004.8 62480841.9 163867873.9 134578472.9 140873905.2 125989363.4 130384049.2 121281926 145165058.8 136178129.5 148347622.1 145986928.1 137604245.4 144714334.3 139283188.2 128013738.8 120444310.9 128736847.6 122928243 144649661.7 152479588.8 152861402.8 136230545.4 52425926.1 50975459.9 120484288.2 151410765.4 134762684.7 134363896.9 149625732.9 121330282.9 132841499.6 150566285.7 146494749.8 123195768 137246879.5 134470511.7 132271828.3 137356371.4 128373041.2 134049156.2 169155745.5 157858346 192126854.6 136815371.4 129985427.6 55372136.7 51212676.3 10530062.5 18443314.7 67829437.5 70529493.2 128433704.1 140376101.8 134366258.9 126075283.2 181817702.6 152161962.3 142924914.3 166649805.8 157441576.4 145821715.8 162450927.5 158842284.3 142105155.3 144111107 151791426.7 141925531.1 142378942.3 120218500.1 123402249.3 133912975.6 64641422.2 64484605.5 149857440 163794244 139059573.1 145538457.4 135449455.3 176252817.7 169075767.9 137772443.6 151698406 138699580.3 116939923.7 143927290 125835890.7 117231704.9 163487863.6 126628475.1 86425867.1 155768571.2 125694290.8 139816179.5 116689622.3 50155825.6 51080411.4 13781524.1 6711431 54111268.7 50875335.6 127511909.9 139551148.3 141062830.1 146369930.8 114223408.6 161006696.5 165298851.8 173826126.2 160427663 147259426.5 149665435.7 154451856.1 132767192.4 133086324.8 138206929.4 130839169.6 119011494.3 154804912.2 150924626.8 129189903.2 49247279.7 131376761.4 120893427.4 120568283.5 144566789.2 138003400.4 140715328 129582260 110598866.8 139245479.1 131253487.9 120175334.3 146544616.8 137997476.3 73110936.3 130870455.7 174080717.6 160142347 112357228.4 151236987.4 143160179.4 139955131.4 187908487.4 76317590 77468533.6 17497750.5 15337493.1 91700743.6 19874378.7 135808858.6 130509331.3 159952253.2 106808307.6 131531802.6 140155619.8 104294239.7 152131303.6 136670301.9 138986624.7 156220223.7 128999641.4 141746719.1 152916444.9 126420423.5 122250756.5 131528408.1 166055962.5 155343850.7 150200225.3 149246273.2 69501815.5 28658158.5 161026220.3 141111463.5 153143015.4 125772185.9 156128879.2 145381317.6 130614322.3 127665492 142286781 130845628.9 128551151.4 150960464.7 116508234.1 154120145.4 125289045.1 119942574.9 146491901.9 110630165.5 111044453.9 129004528.4 130154717.5 73356112.6 68353188.6 7552082.4 22823408.6 57159277.5 58025041.2 135318690.3 161847902.1 150860387.1 149437773 158548716.7 160588642.5 149678653.5 140623826.1 134982716.9 167703733.8 126312962.2 158905025.5 142861509.9 171110833.7 143895951.9 151201314.3 124014329.7 144019093.7 134064444.4 140370645.7 66421506.1 65982346.3 145665220 139461090 167944289.4 154281255.9 143631183.3 139985647.3 129424955.3 82475287.1 129090240.7 130658192.9 71260184.4 117684459.6 126385971.2 135888461.6 128394510.6 129585753.5 138168080.1 133858240.9 132095548.6 47437821.1 47940554.5 20101713.3 108126238.1 389.1362_59.8 C01217;C05906;C06785;C07255;C07467;C08327;C12127;C12136;C15347 5678-Tetrahydromethanopterin;H4MPT;THMPT;Tetrahydromethanopterin;Leucocyanidin;2-(34-Dihydroxyphenyl)-34-dihydro-2H-1-benzopyran-3457-tetrol;334457-Flavanhexol;34-Cyanidiol;Leucoanthocyanidol;Leucocianidol;Leucocyanidol;Leukocyanidine;Procyanidol;Resivit;23-trans-34-cis-Leucocyanidin;Dexylosylpradimicin C;Nedocromil;Eprosartan;Anthemis glycoside B;()-Gallocatechin;Gallocatechol;(-)-Epigallocatechin;Epigallocatechol;6-(Isopropylthio)purine M+2H;M+2ACN+H;M+2ACN+2H;M+NH4;M+H-2H2O;M+ACN+2H;M+2ACN+H;M+2ACN+H;2M+H Multiple InChIKey=SCBIBGUJSMHIAI-FDOBWGIRNA-N;NA;NA;InChIKey=RQTOOFIXOKYGAN-UHFFFAOYSA-N;InChIKey=OROAFUQRIXKEMV-LDADJPATSA-N;NA;InChIKey=XMOCLSLCDHWDHP-SWLSCSKDSA-N;InChIKey=XMOCLSLCDHWDHP-IUODEOHRSA-N;NA 389.1362 59.8 4;4;4;4;4;4;4;4;4 389.2506_83.6 1833295.6 2634929.7 3205710.7 1737724 1169912.8 1012537.3 1921945.9 1322103.8 2129567.6 1974791.1 2130890.7 1290732.5 969176.5 1297595.1 3473162.1 1047775.8 2323110.9 4129294.9 2503408.4 1622316.7 2781190.1 1617429.3 2332892.8 2086736.9 1765569.8 2032854.4 2165050.2 1150888.4 1989805.7 2018796.9 1749534.4 1801032.1 965648.2 1561828.2 1404650.4 832296.7 910167.5 2496310.2 701132 477618.3 3247831.1 1400901.1 2549435.3 1895810.5 2053200.6 1595003.1 1518303.7 2429987.4 573338 1922374.4 2750905.4 2749379.1 3834968 0 2305820.1 1908620.2 2585633.9 1599645.3 1318053.4 1234538.7 1244517.7 1242182.6 604387.9 2267016.7 1260377.3 882427.3 1989730.4 2358981 2196299.2 741862.6 2711825.4 1390846.3 2239919.7 847630.6 3116621.1 2664673 768884.3 534978.4 1132415.1 1354144.8 2261311.8 2292786.6 785736.6 975212.3 2437637.5 1545040.6 2068413.8 1410804.8 1589395.8 2597791.1 1279893.1 2725784.5 2218790.8 1585926.3 2649045.1 1850192.4 2330979.9 2460873.3 1986889.5 3277688.3 3423181.5 2720558.5 2800149 805650.4 1543675.6 2982659.9 1319511.1 2825269.1 2085679.9 1499543.4 895437.8 2483003.1 1771903.9 2359114.3 1336008.8 2402569.7 1488827.3 2804812.6 1864041.1 1556493.1 3066683.8 918081.5 2368446.6 2345063.6 253214.9 1935055.1 992987.1 810791.3 1724562.6 2041021.7 2507705.3 2392110 1390422.2 2006108.9 1235034.8 2782619.4 2931970.9 426455.7 2130399.6 2764366.7 997244.2 1607534.4 1622262.1 1618312.4 2580303.4 852047.5 1555291.3 1504535.9 0 1572465.1 2546485.5 2150480.5 1565742.3 2263714.6 1032091.8 1533564.2 1614990.2 1291601 2591797.1 2870433 826042.6 1234700 2943529.2 3096840.2 0 1441842.5 2797113 2902016.3 2165527 1529648.2 1733724.8 3121815.1 2389217.8 1083060.2 1418304.6 790160.7 1887278.2 1191586.8 1126481.4 514406 751477.2 3164439 2464300.7 1758555.1 1745732.4 2988633.4 2525767.5 1004775.2 886654.7 1596707.2 1609883.1 2638719.6 1586246.7 1387023.2 944315.1 2675570.6 797323.5 1958891.5 2872032.3 1466500.6 3614373.1 2527173.4 2219083.7 1790551.7 1530356.9 1046038.3 1458813.1 1972973.4 1327366.1 1814331.6 2255406.9 1239553.6 1646923.9 952179.9 801883.9 1561742 936701.7 1553646.2 1384582.4 1303476.3 3228653.2 2784682.4 1710260.1 2099716 1271466 1492948.5 1094314.4 1989775.2 665944.4 836977.5 1808275.9 283901.5 2340145.2 2521862 1774442.5 2283768.9 1049797.8 2680745.4 2812679.6 2933346.4 2549155.3 2560966.5 3148414.2 1946435.9 2350015.4 1907220.4 826007.1 389.2506_83.6 C08155 Nandrolone phenpropionate;Nandrolone phenylpropionate M+H-H2O Unique InChIKey=UBWXUGDQUBIEIZ-QNTYDACNSA-N 389.2506 83.6 4 389.2509_213.4 1280111.3 988892.2 2114172 1768643.6 1435445.6 1391973.4 1239028.8 1240894 1626742.7 884428.1 2554626.6 896180.2 819530.5 529012.3 1929073.9 1068344.8 853839.9 1322156.6 1810797.1 1237301.9 1275033.3 1637604.8 1208581.4 1386630 1312404.3 1508810.2 1394569.1 1684945.8 1814053.2 1565280.5 1310305.1 523354.7 484932.9 760933.3 1134364.7 1522706.7 831805.7 649916.9 1363516.2 1498538.3 803348.4 612756.4 560929.2 2282935.1 1888870.4 1147920.1 685707 1149467.2 971637.7 911678.4 2190786.3 1255759.8 1721657.7 0 968695 1680338.5 2058853.3 857282.4 843518.7 2371933.6 1964983.6 2172244.5 2020308.2 950769.1 766977.9 1371489.3 1240359.8 1301030.2 1516678.7 2234969.4 881610.1 1266344.8 1110802.9 268531 975513.1 992264.5 1374461.3 467032.9 1023670.8 1639755.8 1733600.3 413459.5 1124776.6 1408003 604327.2 720412.4 1347650.5 1343208.2 1575906.7 1322894.5 1131517.6 1564886.8 1137885 783340 1545796.7 802642.4 876277.1 1762032.5 1580984.5 1529118.7 1046813 1406348.4 1796289.5 1670257.7 434326.9 1042040.9 686496.7 1768278.2 945258.7 1553174.2 524273.7 793261 763390.4 2208647.5 2210649.8 1276114.1 1100190.2 2067133.5 1031067.2 1425256.4 942474.3 559135.2 2058038.4 1974681 1413635.5 1533376.4 1794852.8 1475346.5 1503533.5 1214101.2 862689.3 1452631.3 1274026.1 1499268.9 1607584.4 1426158.2 1727257.5 826812.1 2057836.2 608492.4 1059645.7 1438806.3 673736.9 1157798.9 1672190 1127017.9 1042513 2229406.2 0 1274171.1 418940.9 1441460.7 393209.7 1974969.4 683058 2115159.9 1627093.8 1435063.7 1557868.4 1298248.6 1237116.5 977595.7 1694976.2 986479.3 0 1413899.8 1516769 1389883.8 1334383.7 887462.1 1018022.2 917376.1 1289122.8 1845801.5 651497.5 1096011.1 767826.6 994344.5 690278.8 1671060.6 1021815.8 738147.8 1791094.8 1596849.3 1538885.9 1940313.4 1838691.2 1184215.5 1318094.2 380244.7 1890660.2 1754184.6 1224668.5 593304.8 1290915.3 1721652.5 623583.9 1657826.9 2176305.6 1224791.6 1782965.4 1655764.5 1028842.9 1096006.8 467338.5 1369426.1 1893098.7 743576 800287.3 923519.1 1490977.3 1253714.9 1416337.8 843364.8 738808.8 1880465.4 1388233.4 1008619.7 1215753.8 1220818.2 1321067.3 1773676.6 1255030.9 3122272.6 1523034 1253327.5 1156838.3 1510749.3 1504357.6 1004050.1 1220112 1162369.2 1312189.1 1388263.6 1107584 985020.8 1072329.3 328442.6 2480124.6 1552859.3 1040916.6 1573050.4 1349796.3 1629575.4 682687.9 1501693.5 477442 389.2509_213.4 C08155 Nandrolone phenpropionate;Nandrolone phenylpropionate M+H-H2O Unique InChIKey=UBWXUGDQUBIEIZ-QNTYDACNSA-N 389.2509 213.4 4 389.2528_21.5 1134943.5 20177923.3 3314773.8 14910869.6 421740.9 373281.9 415626 421510.9 413100.9 481196.4 20958013 362240.1 325005.1 372184.6 444721.6 303898 420703.3 817404.7 771970.2 560284.6 521948.8 439888.7 480504.4 2873914.3 399316.3 4764467.6 8044024.2 386551.5 445702.9 757279.4 443254.1 378151.7 2256988.4 583981.9 365665.2 753869.8 478389.7 536234.9 400364.1 896894.5 1509350.8 568006 459862.8 375807.4 641692.9 667416 367287.7 339653.7 4595652.1 14432295.6 23916206.4 7860337.6 10700363.4 13806660 549760.7 136572.2 293657.6 918063.1 649370 152710.4 118290.5 33101.9 63727.6 244808.1 6899.4 49119.1 47563 126603 1517712.1 1233035 81788.3 553459.7 385610.5 48504 17337946.7 23943516 0 0 1208632 405940.6 1120913.8 479065.2 88464.8 106027.2 223490.9 144045 46380.9 100943.9 66840 522782.4 314322.5 117562.3 1242367.5 86716 86219.6 1216110.7 428275.8 16478308.2 11934259.6 16981175.5 17159307.5 11624659.9 3286622.4 312255.4 382900.9 278289.7 227460.7 400023.7 279955 221399.4 391349.7 222524.4 537293.5 570874.7 2687625 299521.4 575373.2 355707.7 629515.6 229146.2 1867761.6 227402.4 320844.2 19427121.3 1672175.2 150118 338097.6 228480.8 2331708.1 314814.9 393014 318595.8 532624.2 1021329.2 346764.9 717195.8 382420.5 722599.2 374188.9 470340.9 276620.5 1071813.3 4107107.1 727309.9 264713.6 181393.1 19120641.2 18223397.1 20691317.5 13714220.8 14408990.7 19371133.6 728463.4 205485.5 141337.4 2471793.4 77292.1 91387.3 81972.1 145324.6 17348.7 156440 199601.7 908414.4 0 247807.3 191132.6 70435.1 862894.3 47077.2 851569.1 44510.5 104027.8 16821251.7 9486959.3 582178.4 149509.1 71775.8 306681 291364.2 888276.8 15600.6 911859.2 0 277909.1 1050586.1 355618.7 76139.1 6955.1 4057956.3 61521.9 88868.5 18769.5 204046.8 15266.4 182087.8 12981248.9 16010306.6 20642312 21643722.7 16356613.3 1770442.6 575941.3 241172.6 238769.6 453785.1 125323.4 286098.8 198123.1 635381.5 1385528.3 507215.1 166571.3 1114579.1 221907.2 416193.2 402106.2 312294.5 490001.7 250936.5 693191.1 514252.9 18356161.5 8116948.4 342973.4 219550.9 3618696 184499.1 878546.8 200820.1 205338.2 118157.4 599652.9 613413.4 417484 191005.1 761714.5 307201.3 507584.3 456796.7 438129 113747.3 269875.6 16257515.7 11286495.9 20277188 1218501.3 389.2528_21.5 C06847;C07750;C13949 Bepridil;Tolterodine;9-Chloro-10-hydroxyhexadecanoic acid;9-Chloro-10-hydroxypalmitic acid;9-Chloro-10-hydroxypalmitate M+Na;M+ACN+Na;M+2ACN+H Multiple InChIKey=UIEATEWHFDRYRU-UHFFFAOYSA-N;InChIKey=OOGJQPCLVADCPB-HXUWFJFHSA-N;NA 389.2528 21.5 4;4;4 389.2687_27.9 5640993.4 1854674.2 6401544.1 5910817.9 3964113.3 5152022.6 2982137.4 5722992.1 3818755.9 2608596 0 3341236.2 4727712.5 2881399.9 4471461.8 7603809.6 2392995.5 6083683.1 3552742.8 2696864.6 3855925.9 4451005.8 2312040 4412065.5 4283680.8 3839595.2 8031831.4 1458459.6 4094373.6 0 5769243.5 4659310.1 2907966.8 3300619.5 3610268.1 3683295 4529462.4 2199557.2 3934636.2 6720230.3 3635455.7 4867646 5265490.9 2208491.3 2365776.7 5774675.1 8759058.4 2986266.7 2096022.4 6342285.3 3835158.4 9551972.3 0 0 5926083.7 4057006.7 3329537.7 2722597 3746519.4 6488406.6 4475653.3 6028298 3214024 6459719.2 5529949.1 5623126.9 3885418.1 3181619 4708509.2 3371152.1 3618878.9 3390674.2 3723370.1 3549812.5 0 0 3233743.5 4592764.2 2466896.2 3507925.6 3051731.9 3383899.5 2872259.6 4564431.8 3287467.5 3115604.3 3022639.1 2505901.5 7956716.9 6118946.9 3072944.6 2031759 2730790.9 3161420.2 4555012.6 7525509.8 4417690.8 0 0 4236936.6 2859618.6 8931251.5 9338027.8 3020952.3 4975414.1 4375265.7 5482905.7 3026019.9 3708420.9 3772081.5 4290051 5481944.7 3326879.8 3232031.7 4489602.3 2003470.1 4627296.6 4350036.9 3227187.5 3964579.2 4629039.7 4340574.7 5193879.9 9706693.1 3089558.1 2422201.8 4090826.2 4109246.2 3490288.5 3699964.6 2511315.1 4436660.2 4482998.4 7708024.8 3077110.5 4049854.8 4324627.7 0 3904892.1 2517148 3298421.8 4644785.3 4004220.4 3375447.1 3205990 3360252.4 0 0 0 4319322.3 11676344.3 0 4357429 1697896.6 3366216.4 3797347.8 4195672.7 3384041.4 3101080.4 3414345.8 4107572.9 4406216.9 4187237.1 5642663.5 0 5517351.1 3848224.6 3973376.9 2840344.9 4428669.9 5146002 6485474.4 4334423.6 0 0 4325561.6 4408880.5 1796990.8 5177328.1 3634205 3054590.8 2979498.5 4843591.6 6527981.2 5389409.7 4370847.3 4185792.8 6328496.2 2989760.8 3244088.6 3104250.8 3250900.6 7186748.6 6681024.8 2726786.9 2999597.3 0 0 0 11663157.8 5400478 0 3830253.2 4976441 3202272.6 4874552.1 4677222.3 5549356.3 3241145.8 3744596.2 3161148.4 5333273.5 5589183.6 2669827.4 3830810.5 2905809.7 5243218.6 2361805.6 2391200.8 4523502.1 5169484.5 5229903 0 0 3634177 4343261.3 0 2623485.4 2447990.1 4079462.4 5928378.6 4612030.7 3436340.1 2550791.4 0 2945557.7 5246234.1 4000529.8 1882479.8 6601567.4 3066486.3 4295910.6 3430191.8 0 4088857.6 0 6813461.8 389.2687_27.9 C01292;C04643;C08510;C10298;C17651;C20093 3alpha7alpha-Dihydroxy-12-oxo-5beta-cholanate;3alpha12alpha-Dihydroxy-7-oxo-5beta-cholanate;Ruscopine;Ardisianone;alpha-Phocaecholic acid;3alpha7alpha12alpha23R-Tetrahydroxycholanic acid;Argiopinin I M+H-H2O;M+H-H2O;M+2ACN+H;M+H-H2O;M+H-2H2O;M+H+NH4 Multiple NA;NA;NA;NA;NA;NA 389.2687 27.9 4;4;4;4;4;4 389.2981_24.3 0 0 0 0 866646.1 0 0 0 0 0 0 0 0 0 0 0 0 3120999 0 0 0 0 0 0 713580.5 0 0 0 894170.4 0 0 0 0 0 1131785.2 841732.6 565984.1 979827.3 614099.7 1076110.5 0 0 0 630657.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 714829.9 0 1276911.3 0 714948.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2698811.6 0 0 626325.9 0 0 0 0 0 0 766464.2 0 0 0 0 0 0 0 0 0 473331.2 1444796.4 980891.8 0 0 0 0 0 0 0 0 0 0 0 0 948873.9 714384 0 0 0 0 0 862363.4 0 0 0 547381.7 0 133334 1550926.5 0 0 0 2201949.5 0 0 0 0 0 0 0 1327026.3 667783.6 0 0 0 0 0 0 0 0 0 0 687853.9 0 0 0 1647361.4 0 0 0 0 0 0 0 1661471.1 0 1833367.9 0 0 0 0 0 0 243508.5 2523338.8 0 1588187.8 0 0 2574096.3 0 743225.1 0 0 0 0 1706997.3 1195594 0 0 439986.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 541480.1 0 0 0 0 1141785.3 0 0 2689973.9 0 0 0 1842957.7 0 0 0 0 0 0 0 0 0 0 0 0 736838.3 0 0 438647 0 0 0 0 0 389.2981_24.3 C13858 1-O-Octadecyl-sn-glycerol;1-O-Octadecylglycerol;Batyl alcohol;Glycerol octadecyl ether M+2Na-H Unique NA 389.2981 24.3 4 389.8629_52 0 2105481.6 0 9288817.6 1838097.1 2398303.3 1635623.4 2943505.2 3131077.5 1917227.3 1648588.6 2836396.7 0 3413870.4 1654579 1641188.7 1521497.1 2928030.8 2569469.9 3438545.5 3267498.6 3101148.6 1943640.7 5126065.7 3643207.5 3935458.9 1554956.4 3117445.8 3493677.2 3077273.2 2896007.6 3535654.7 3423099.9 0 6574984 1777928.5 2357425.9 5384828 4304496.1 3731303.8 3197933.9 3827930.4 1964893.7 3630222.4 0 827189.7 2677923.3 850478.1 0 0 155756.6 1955041.9 0 2315644 974666.8 3715648 3440089.8 6886173.6 4310775.5 3396096.6 6125552.4 1870283.1 1402343.7 2223012.8 3565559.1 1971204.8 2050300.5 1381740.4 5166993.9 4047443.5 6615858.8 3681040.5 3076795.2 2039434.1 0 0 3354121.8 4284936.3 761916 3606039.3 1227664.1 1722966 1689901.1 1767446.2 4250331.2 1452056.3 1045899.3 0 2603941.9 3217213.5 1955122.7 2202744.8 618579.2 657145.2 4814464.9 2461529.9 1635046.2 0 1884331.2 1264189.3 1247255.9 0 0 4335416.4 7202511.8 770069.5 5117470.7 1341796.5 2733721.2 1823221.3 5351250.3 0 1945365.5 1743961.2 1021376.7 2390163.3 4682131.7 4125436 1734811 5024679.2 4748016.7 3290662.5 4148420.3 267028.4 6594102 2617038.1 4380914.2 1821211.6 1188115 2734351.6 1981432.1 4494387.9 1056074.9 2547103.8 2163484.7 3121460.1 3880618.2 0 4107826.5 1439437.8 1999727.1 2988356.6 1787477.3 1739051.1 5740375.7 2684263.2 3403101.1 1071796.4 2024266.5 1563095.6 0 0 5298619.6 0 2373230 2016911.1 1491251.8 3059152.5 1171832.6 1835808.3 1151499.3 1837451.3 1635428.8 710692 3291569.8 992762.6 2168069.8 598213.5 4964561.4 1658616.8 3417553.3 1815151.2 2178565.6 730050.9 2386400 4229896 4983578.9 3862841.1 4393859.2 4915646.4 3785961.8 2944819.6 1192394.8 4183561.5 5245293.9 6631028.7 2763053.1 4121580.2 5596709.5 2683957.8 2470882.6 4404330.3 5643603.1 3643581.5 4975065.7 5600770.9 2054256.8 1163580.3 818358.7 1574655 3945615.1 1218343.5 0 4262411 0 5187356.9 3671845.5 2616248.9 987586.6 796792.4 1028369.7 5544246.7 1317747 4446244.4 2323477.5 5764670.1 1197764.8 4937530.9 2717921 4725188.8 2557652.6 3407551.4 2321186.9 0 2492765.4 1067789.7 2244126.2 3470399.7 2129791.1 0 5401473.5 1921150.4 1109073.1 2429358.9 0 2863941.8 3095717.5 7122013.6 4828962.2 1153083.4 1688434.9 1411244.4 4803310.6 0 385254.5 4158852.9 0 389.8629_52 - - - - - 389.8629 52 4 389.8785_70.9 0 0 1491282.2 3573959.1 215271.4 0 3510733.8 0 0 0 447645.7 186417.7 292538.9 0 1283672.1 2510523.9 243859.9 468076.9 377840.3 0 0 0 0 786690.6 170978.8 1400784.8 248780.8 753110 0 466885.7 343834.9 278227.7 471705.4 754043.3 3188249.1 399377.2 475520.1 4964820.1 0 295739.7 0 0 0 0 950473.5 3740125 463669.9 714343.6 264843.9 2111110.5 2296696.1 1800685.6 2059349.4 2071513.6 390224.7 1654664.9 310108.1 0 424981.8 305965.6 251637.9 417015.7 1981750.8 395833.7 325986.3 0 0 0 1311395.8 358468.5 434107.3 6237425.2 836035.6 857420.7 2841312.8 0 283884.3 438947.5 0 765248.8 403804.8 1321618.8 0 156942.8 270473.7 0 309972.1 349100.2 232929.2 303087.1 0 628655.5 2258618.4 0 0 0 3470949.2 2520465.6 245559.6 0 0 29274.7 698668.3 1663686.9 2532536 54388 0 1959379.5 188963.7 49022.8 0 1901227.6 0 0 427052.7 0 413122.6 402139.9 2252021.6 0 0 3824382.1 0 63068 0 232419.1 0 0 228469.9 0 0 336649.5 0 0 0 319360.6 1268878.7 0 0 904182.2 0 0 0 0 3086434.6 376162 0 2595239.3 0 0 0 0 1461150.5 273833.1 0 0 0 450581.5 4380476.1 0 0 0 280973.4 0 273997.2 0 0 0 0 0 0 0 2136991.2 1265494.5 1755923.7 0 442449.8 0 0 0 309324.6 0 0 0 0 0 0 220595.5 143104.6 0 0 2830496.4 0 0 0 0 0 0 0 0 0 0 226685.1 2840861.7 1528971.2 371731.5 0 0 0 433681.4 367940 0 0 0 385664.8 1826695.1 0 200822.2 0 203621.6 0 2997268.1 0 0 294040.1 0 451288.7 548104.5 0 1333456.5 1563214.8 1474930.9 0 0 0 0 5476721.6 1693945.3 525109 0 0 0 0 0 710481.4 0 197253.1 389.8785_70.9 - - - - - 389.8785 70.9 4 390.1377_61.7 8846088.1 1677941.6 3295653.9 3339148.9 11818846.4 10206586.2 10249651.5 9191678.4 9618849 8493315.7 10385903.1 9542462.2 10841411.2 10702762.2 9891661.8 6578100.4 10078453.6 8751627.2 8248503.9 10109504.2 8449987.8 10713634.9 11041858.6 10853693 10381610.6 2890660.6 2983155 7718406 10340245.2 10965324.4 9657108.6 11166369.7 8806154.3 9853223.8 10096975.9 7171553.2 8723595.3 10158431.7 10727963.5 9148652.4 9826181.4 8990369.2 9512385 12497081.3 11418631.9 14049404.5 12678508.9 9502873.7 2516232.5 2532595.1 0 1095548.6 7801212.1 6981257 9038828.9 10469447.2 9895680.4 9470338.5 12418299.7 11023290.7 10041268.5 13352784.3 11516429.9 10744481.8 12736727.3 11349046.7 10127916.4 10593793.4 10065736.3 10689966.7 10348911.2 8782370.7 8676322.3 9913648.1 4041285.7 5190866.8 10714626.3 11771705.2 9575831.3 11355545.8 10128259.8 12893996.7 11937902.9 9914422.2 11461893.3 9609246.9 8228319.3 10573248.2 8781502.1 8455228.1 11460649.3 8382518.2 5735878.3 11026499.2 8657493.1 10627673.5 8115532.7 2810563.2 2878337.7 580843.8 621377.7 3438780 3411990.5 9091720.8 9887810.8 9955003.2 11760144.2 8601514.5 11013320.1 12045452 13197406.4 11201539.2 10802607.6 10683676 11217022.6 9677563.8 9598467.4 9377482.7 9516411.2 8095710.1 11147032.7 10693446.5 9111113.2 2993478.9 9442341.6 8301048.6 7855692.3 10125651.3 10079363.7 9965964.4 9899561.3 7673933.3 10932649.7 9380420.1 8581077.5 11020001.6 10241283.7 5187572.7 9541070.5 12206900.2 11724476 7826628.4 10493277.2 10390232 11488918.6 13595105.5 5739929.3 5611849.3 1057672.4 2061147 3023968.8 1674212.9 9381307.4 9029981.1 16535009.1 7778536.8 10308529.4 10080077.8 7179545.2 10763571.4 10154415.7 9596322.6 10392845.1 9112899.5 9697711 10804451.7 9174234.2 8628403.9 9960204.3 11822331.3 10838093.2 10740840.7 10506813 8085157 1878686.9 11261459.5 10118563.6 10868326.6 9366797.7 11242479.4 10705768.6 8659494.6 9334235.8 9996478.1 10005010.2 9308262.5 11091070 7711847 10518305.3 8829510.7 7977725.9 10362151.4 7818643.4 8516531.4 9340569.1 10228456 5799277.6 4638578.5 987624.1 1837462.7 2896174.7 3955451.5 10528934.8 11998021.8 10687868.6 11160429.9 11604552.9 12474757 11108102.7 9647517.9 10084102.4 11929816 9233604.9 12449070.6 10571212.2 12773056.6 10316250.4 10689601.7 8702529.1 9512495.1 9265945.6 10645126.1 3926458.5 3696488.6 10645125.7 10894741.2 11729386.3 11027239.9 10792705.5 10402109.9 9122894.8 5234553.8 8559000.2 8863855.1 7304337 7394768.7 8844217.3 9610149.6 8363469.5 9686710.3 9852393.6 9064416 9402338.4 2893948 2702922.3 0 6735296.7 390.1377_61.7 C00493;C04236;C04332;C08244;C08246;C08247;C08562;C16588;C18307;C18312;C18480;C19635;C19758;C20354 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;67-Dimethyl-8-(D-ribityl)lumazine;2-O-alpha-L-Rhamnopyranosyl-D-glucopyranose;Neohesperidose;Robinobiose;Rutinose;Musca-aurin-VII;Muscaaurin VII;2-Oxopimelate;alpha-Ketopimelate;2-Oxoheptanedionic acid;2-Methyl-3-oxoadipate;4-Methyl-3-oxoadipate;Pefurazoate;Scillabiose;6-Deoxy-4-O-beta-D-glucopyranosyl-L-mannose;beta-D-Galactosyl-(1-4)-L-rhamnose;3-O-alpha-D-Glucopyranosyl-L-rhamnopyranose;3-O-alpha-D-Glucosyl-L-rhamnose 2M+ACN+H;2M+ACN+H;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;M+2Na-H;M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple InChIKey=JXOHGGNKMLTUBP-HSUXUTPPSA-N;InChIKey=HIIZAGQWABAMRR-BYPYZUCNSA-N;InChIKey=SXDXRJZUAJBNFL-UHFFFAOYSA-N;InChIKey=VSRVRBXGIRFARR-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 390.1377 61.7 4;4;4;4;4;4;4;4;4;4;4;4;4;4 390.2001_61.8 9037385.9 0 2683174.9 2998575.2 6846967.6 3259665.6 2810290.2 3294062.2 3112187.7 3363307.7 2570982 2600820.9 4759177 3173610.7 2962115.9 3508238.6 3504763.5 3607452.1 2650842.7 3242318.4 3470907.6 2937976.6 3294702.1 2737748.8 3148936.2 0 1798707.8 2890356.4 3091520.3 2794956.5 3608611.9 2612128 3066089.8 3001352.8 2323921.2 3333592.8 3531030 3617775.2 2614881.2 4908012.1 6741353.2 2944432.8 3714619.1 7235909.7 7069309.7 5456479.4 9297265.7 9047851.6 2321225.3 2259058.9 2982295 0 0 386361.8 5190237 5336267.8 4849025.7 5651062.9 2012856.3 2168369.3 3786098.1 0 2216370.4 3218656.7 0 3484193.6 2613412.7 3118082.7 4223497.9 4249362.6 4191399.3 4382315 6433477.4 4588009.1 506452.8 564874.2 5569314.2 3329061.9 5757146.8 4467761.2 4683760.6 2442740.9 3747092.3 4717300.2 2736927.8 4893806.9 6242486.4 3562893.1 4898042.6 3851813.4 2010483.3 5861592.9 6158673.8 2375770.5 5748776.9 3363094.5 6696118.6 936850.7 1069739.6 0 0 767278.9 0 0 4124700.6 3330049.9 4773353.3 5701759.8 4226229.3 0 4212920.1 3073141.7 3839725.8 4409027.5 3526874 5906082.3 4814837 2920761.6 3119050 4515829.7 3701673.4 3036864.4 3662645.2 1504187.7 5666112.8 5393874 1482139.3 3991359.2 3655305 3763162 2993226.2 4502832.4 5256906.8 4541372.3 6191283.6 1926701.3 2566578.1 0 2541144 9439511 5099691.5 5245880.7 5929105.1 6207715.4 3958348.3 2000058.6 0 551529.2 0 2994410.2 1388780.2 864722.1 2173483 1591959.1 2766854.4 0 4995467 2819110.4 7763796.3 5666498.6 5100560.3 5182198 5324863.9 5428377.7 2601696.4 2921702.7 6558333.8 6429259 978809 2293335 4592127.3 3365304.7 3802072.5 0 528732.7 4254803.5 6380090.9 2025062.3 3207485.7 3789316.3 4340387 5136813.6 3421678 6517616.2 4056468.2 5160702.1 1516265.4 4787186.9 3268973.5 5675451.7 5111158.8 4125950.5 6973175.5 4251941.7 2475387.4 2006155.7 0 0 0 0 494105.8 1020765.7 3577105.9 0 2711215.9 3126118.6 0 2533550.4 3020836.5 5954498.9 0 0 3277646.8 3314490.8 5024987.3 2268090.4 4273475.6 3529368.7 6916200.6 4884117.7 4804532.6 3026117.9 0 896874.4 5008912.9 4966085.1 4262279.7 3130881.5 4807635.3 5571148.4 4681085.6 3594324.2 5144904.7 6265223.7 0 6262005.2 5741381.1 1749499.9 5164612.7 6112924.6 2659190.8 2369908.8 4786857.8 784168.9 1343255.3 0 6713044.5 390.2001_61.8 C17309 Cilazaprilat;(1S9S)-9-((S)-1-Carboxy-3-phenylpropylamino)-10-oxo-4678910-hexahydro-1H-pyridazino12-a12diazepine-1-carboxylic acid M+H Unique NA 390.2001 61.8 3 390.2853_22.2 2051324.7 5230998.3 14503716.9 16303104.4 878385.7 950718.6 496304.1 461834.4 1118415.5 1018536 1762878.6 913314.4 691741.9 0 484018 719348.8 461561.5 0 870342.7 662150 3074183.8 1019934.4 747518.9 663622.2 861422.7 14634539.3 16483438.2 0 0 1352219.5 0 1555210 0 0 0 487728.7 852940.2 1503730.6 458743.6 1362034.9 4518329.1 1641745.5 711397.7 1017109 1984042.5 2027362.7 1022588.1 643950.2 12088095.2 15941736.9 12636321.1 5149154.5 10709961.6 14526668 587316.4 0 226248.2 0 0 760147.7 685731.7 0 504001.6 0 366005.7 1084858.2 450711.9 302577.1 317600.1 861696.1 162098.2 736266.1 544052.8 504366.5 10722245.2 15086576.8 311069.5 0 0 0 154356.4 0 901521.1 0 0 0 0 427420.2 0 0 0 0 0 183850.1 0 812723.6 0 13936073.4 14357491.9 4354062.8 4530270 12661795.8 13122617.4 0 0 0 0 0 0 0 978715.6 0 1149937.8 0 397943.8 527545.7 1025951.5 200831.8 0 0 0 0 0 14727039.1 490224 896582 1255195 15493.3 0 0 0 0 0 0 204437.4 0 0 64170.2 1161139.7 0 807436 617147.7 1228751.7 285333.4 0 700129.9 13117386 13652153.1 6278648.1 7726991.5 9472773.3 12533584.6 448929.7 0 1482268.4 0 0 484784.4 0 0 0 433959.5 0 436550.5 604853.7 0 0 0 403855.9 357811.9 0 967711.3 466690.4 13570885.4 14179835.6 0 313568 121179.2 0 0 0 0 294607.8 764611.9 1654691 432366.9 0 533648.9 597320.2 1474567.7 555273.7 0 514512.3 635471.1 418690.4 0 17752850.9 9796680.8 7786383.9 7513601.9 12529302.7 12148736.2 784153.7 93132 242715.9 184351.2 1421041.7 585885.8 581958.5 0 0 292343.5 1201875.5 0 0 361446.7 2150429.6 322780.2 0 205309.8 0 478189.5 15899128.5 13373313.6 0 0 0 0 240266.8 0 0 0 0 217048.2 213126.6 154564.3 0 1277888.3 135569.5 0 0 0 3275248.7 13199375.6 12502499.7 7471999.6 556107 390.2853_22.2 C11989 88a-Deoxyoleandolide M+NH4 Unique NA 390.2853 22.2 4 390.3215_26.6 133937306.9 205619177.3 99015851 94914510.5 239644417.1 235976637 178485416.9 213380076.5 236430596.5 228723588.3 156087917.3 229253356.8 217569289.5 237008765.5 220432375.2 229553460 200868211.6 242735245.1 213471376.5 238099466.3 240917665.7 253658709.3 195382871 197099629.1 243620033.3 87521752.8 84426458.4 231776114.6 242673003.7 159760005 266032406.9 194697238.4 173120961.1 220564815.7 218904454.6 173327638.4 228683719.1 259373528.5 213265668.5 214748622.1 191404182.9 229529302 250264608.4 229943331.3 216927299.4 206223172.9 239677492 201466593 93835595.4 97384669.7 157394908.5 169850933.1 86877446.6 85588934.2 237246049.8 207661199.2 266867642.3 258254808 249847971.1 214876936.6 202809249.7 238807972.6 201452235.2 242618717.3 202835440.5 257990036.2 195424316.3 215138194.1 216459008.5 237071739 230743988.6 242691123.6 198633349.2 220877698.1 103423298.4 100262481.4 178639764 219187725.8 220026971.9 254274326.6 231731303.1 185957393.5 229832476.3 203033424.7 185394711.6 162892936.2 194106938.5 184571887 256841775.8 204793492.7 224350927.6 219732006.5 206235272.3 217444974.6 236643595 202895143.4 268560800.2 95254258.2 94925684.5 134387172.2 162778813 84380630 88062456.1 226449123.1 250522076.5 218411368.3 213912279.8 209875008.4 222942328.8 224110143.9 222816542.1 216429165 199057670.1 190780789.6 207199422 182722881.3 191637501 196593917 228098558.8 222385384.8 203807736.2 208459319.8 203338632.1 87814333.1 207235589.2 210830420 149447034.1 223102216.5 239484518.7 205806379.1 184130193.7 187235863.4 189236930.7 218513148.4 249778492 313844213.3 245018972.7 56530643.2 196311606.1 186286173.2 207777369.5 219919823.2 201203826.7 203215970.5 247563999 224955925.4 107975994.4 101837642.9 156503368.7 136748136.7 74542172 92176407.8 249362960.2 220707302.5 178672897.9 244956750.6 244198647.5 200473788.7 225940762 246538780.5 203646860.7 200643373.1 209623504.9 270299730.8 227244247.1 255283384.7 238465267.6 240404042.1 197318992.2 220929026.4 240304041.6 196983661.1 206447244.7 95742989 114524473.7 197758631.5 242371845.5 212145017.5 252590924.8 227286408.8 192511390.7 214547709.5 213630474.9 253812716.6 230847017 225583858.8 250524825.4 218406817.1 193719007.9 226710775.9 189432375.8 249179398.9 216041551.8 217990859.2 284588702.2 209649966 110663214.1 87060715.6 141147753.1 190629382.3 97304776.8 90712621 224248454.7 200134100 195250547.6 224442047.7 198146744.8 227442396.8 199082902.3 224968704.8 248226423.8 201462624.7 187625617.6 245229034.4 220472106.8 197274924.8 212663123.1 220782873.7 225686522.9 207320382.1 213175511.5 189510648 99597954.9 93187243.6 188594943.9 190519763.1 184364394 204669054 253306822.8 216472959.6 250632408.4 220714648.8 236575445.9 218670175.2 88832103.5 202946004.7 207875682.2 221582055.5 197137872.7 235457149.5 230181627.2 261537243.3 220021998.3 88665808.7 84309425.3 154267651.2 182891560.4 390.3215_26.6 - - - - - 390.3215 26.6 4 390.7074_56.6 11538047.4 60305364.9 47425076.1 49265724.2 23081009.2 28484769.3 24720822.2 21071118.6 26624458.5 27116479.8 23143482.7 21881635 18591267.8 23937557.3 21823045.5 22781243.9 24962658.4 28869253.2 24919535.4 24491240.1 24097816.3 26196084.7 26561637.6 21365071.6 28590243.2 52049151.3 50637913.5 40285620.6 28148806.4 31738350.5 24319689.1 30644470.3 28564882.6 21859345 32460572.2 22390014.6 24377697.9 25234823.3 24292227.1 20735512.3 17167032.7 28528141.8 24968279.4 22266174.5 18069727 23403243.7 20581811.7 23928345.5 47991077 45376785.4 54494063.7 68285782.3 52144723.9 53622022.2 22377245.5 25371268.4 22932362.8 23434006.7 24892537.6 21845383.1 28071405.4 24307987.9 30080630.4 20733845.7 25566227 23635135.4 29563589 23477802.1 24532703.5 24484424.2 23881800.7 30695741.9 21818615.4 20933705.5 51100500.6 34649636.8 21208003.9 21532781.7 22178593.5 23976250.3 23384428.3 20259347.9 30714237.8 22451523.4 21372154.3 23007258.2 23204366.3 21212350.7 25610002.5 32508526.3 26069200.4 21429702.8 35051576.3 24491310.2 24064337.6 21157881.4 26831270 42314177 43159662 54194212.4 53840034.8 44398169.3 45502969.4 26733144.5 25229321.9 20320287.1 23071215.8 23663729 27537655.8 24888401.5 23320393.7 22787619 23154521.2 23990953.5 27253117.4 22519873.7 23743438.1 16537612.2 25013909 24968967.8 25356056.1 24678324.3 19130961.2 44397124 24308135.9 23602027.9 54518647.5 22995818.4 20491408.3 21803228.3 23444937.9 26757327.5 26448135.1 24828058.1 25286594.9 23668375.3 22197891.7 54960787.7 23122106.7 21787283.8 22969634.7 20550835.3 23340954.9 21976549.2 26681126 23183995.9 47429120.1 48380341 60613737.4 65186852.6 68087443.6 36607392.5 31019490.1 23484318.5 27135969.7 27546210.2 26637188.4 22190839.2 28671088 27787277.8 28706331.8 26993241.8 27136366.6 24460514.3 28800990.6 33483775.8 27127265 24910353.8 25655299.1 23352848.7 21957695.1 22673549.9 24143769.3 49513770.5 39128361.7 21446038.5 21949907.7 20444046.9 21971909.3 25764580.3 24074812.1 22232471.7 22971759.1 21690359.2 24340486.9 23488258.9 20912318 24825851.8 21199172 25486525.5 23118553.9 21432973.7 20917710.5 24000476.5 25948854.8 25351439.4 16708877.4 54301439.7 49094381.2 52123096.8 41745349.7 44973559.6 22476856.5 27983253.9 22188818.7 20261874.1 26691341.1 22103378.6 22839733.7 20388598.7 23782017.7 24618171.2 36682855 23723325.6 23065275.1 22554935.6 22557406.6 20211579.8 23386587 22244079.2 24154833.7 26674396.6 44599401.1 41192615.2 22122007.8 23454172.4 25703814.8 21885264.2 21368227 22903015 19907328.3 34693258.7 22372890.2 22612540.1 76499266.9 23696010.5 22771827.5 22753409.6 24372170.1 25483399.8 23318470.5 28632711.8 21428714.7 38730306.7 40359902.5 45031631.7 20371636.6 390.7074_56.6 - - - - - 390.7074 56.6 4 390.7728_98.5 1209751 3402223.9 3261371.3 3455856.8 1896511.8 1264765.9 1753177.1 1717714.8 1702813.2 1246837.1 2048054.9 853038.7 875486.2 0 1925874.6 973469.1 2039850.1 2522475 1256044.1 1727550.4 2412975.6 1862706.6 1568567.8 1197907.9 1262745.4 4754894.9 4722150.8 1004633 2611125 1779184.9 2121964 2029280.8 2294552.2 2300187.2 2738573.7 1932507.7 1534768.9 1372542.6 2288144.7 1252290.6 1874260 1317239.5 2249390 2229015.6 2365703.3 3551957.4 2812741.6 2867900.8 3051978 2927112.5 6511015.2 4789943.1 3363593.3 4064343.3 1751445.7 2413440.3 1895842.7 1484237.1 1468045.4 1203285.9 1877602.3 1652088.1 2974407.1 1527098.2 1995281.5 2563697.2 1401981.9 1380556.5 1851995 2231741.2 0 1449077.3 1322361.2 1774885.3 4713428.4 4872505 1489576.3 1985094.4 1759791.5 1763055.8 1688986.4 1949457.3 2985191.8 3833720.5 1753573 2008784.2 1826456.6 1391791.2 1451887.4 1057678.6 1611751.1 1154069.9 0 1227846.5 2704846.5 2378298.5 1708324.1 3679031.8 3400612.4 5420131.2 4775813.9 4066585.4 3630935.5 1385857.5 1489388 1511943.6 1986089.4 1282736.7 1953035.6 2224226.4 2381872.4 2528438.2 2312392.4 2463430.7 1963774.1 1397730.4 1582579.1 1492135.4 1294575.3 1646888.7 1459153.6 1999633 1651355.9 3422002.2 2256891.5 1860827.1 2968434.6 2230705.2 1968109.7 1840000.1 1318787.8 1486232.4 1952774.9 2094070.3 922705 0 1928781.9 0 1426807.5 2319890.9 1493358.4 1777189.5 1723915.9 1545028.2 2435904.6 2960391.7 6151158.2 5833442.8 0 2425253.4 1788790.5 1167437.4 0 923007.2 2179543.4 1028646.2 1174174.5 1574268 0 1235646.2 0 1772444.6 0 1505020.9 0 2337436.9 1373836.3 0 2517983.2 1767841.6 1999541.2 1421156.8 0 0 1799995.6 1279691.2 1573674.6 1792779 1736331.7 1928390.9 2228002.8 2101606.4 1946161.8 1655671.8 2980178.5 0 2537107.2 1524477.8 2821844.3 0 1829472.7 2173249.5 2176725.9 1791577.7 1607789.2 1677549.4 6429924.1 4356621.5 5236304.5 1624738.4 4291357.3 3978872.5 2477866.5 1271528.1 1837360 2020147.3 1658158.8 1679947.9 1606082.7 1030305.4 2536071.5 1899598.6 356424 2299802.3 2355576.8 2138138.4 2373363.3 2524103 1431226 1435369 1975572 2006121.9 4900103.1 3951982.6 3101605.4 2370543.1 2227153.8 1995122.8 1723892.4 1141608.1 2234970.3 827808.5 1934682.3 2350296.4 3903871.8 1183467.7 1655412.6 4371219.6 1337924.5 1252195.3 1156831.1 1282478.8 1618140.5 2857842.1 2608503.7 3899354.5 1318609.4 390.7728_98.5 C18960 Isobenzan;Telodrin M+H-H2O Unique NA 390.7728 98.5 4 390.7968_55.9 25337130.7 21602522.5 22531545.1 22020418 31803194.9 35173493.7 31328855 29555204.5 32065614.5 32317728.5 29448030 32256668.1 30858279 30532122.3 30133238.2 32749147.3 37479953.1 32274481.9 30813463.2 31019447 32364345.9 34045935.7 34044932.8 31132060 32811200.7 24223561.5 22251407.5 26783259.7 38806988.9 37957220.4 31961317.1 35256813.4 30848157.3 33569400.3 32090664.4 31271846.2 30618171.1 31220859.6 29758179.8 31049410.8 33881474.2 36489575.9 33170182.9 32978378.9 30574655.3 32390015.4 31363381.8 30920420.9 23478542.5 22853641 25245510.2 26916717.1 19093608.9 26543988.1 30979468.4 31307465.1 31667460.9 31531828.3 36791349.3 30776895.4 33045446.9 30025121.4 32040539.4 30687109.8 31362061 32373012.8 34273342.7 31128146.6 33281287.3 31116973.4 29845736.5 30966948.5 30818098.4 31901228.4 13298983.1 20706842.1 22874556.2 30661990.6 30799513.2 33588725 31981441.3 32801715.1 34318741.1 32471655.9 33196914.2 31259885.6 31807088.4 32944904 31527899 31360821.9 34168684.5 32315246.4 26995774.7 35994178.3 35108916.7 31487954.6 31064018.2 27679456.7 26664553.5 30521135.3 19828164.4 22855558.3 14768984.1 34268301.4 32029300.7 31037603.5 30560521.7 30515884.6 33032368.2 33488298.6 31274215.5 31115616 31371788.3 31256994.6 31719357.5 32369104.8 32145999.6 30457251.3 33088978.4 32543291.2 33773338.9 31110432.6 33481732.2 24757075.4 32400675.2 30343966.5 41756181.5 31902939.9 31112096.5 32069051.7 30783947.4 30686917.4 34054415.4 33327891.5 31367039.5 26741747.1 31858413.5 0 32566475.4 31000764.2 31732322.3 32747935.7 31926104.7 32340538.8 32105067.2 31217674.4 27082492.5 31514814.5 26666577.2 27658372.7 24426492.4 18728475.1 31431306.3 32506054.2 19961519.3 36146818.5 32121627.1 30154346.2 26221723.5 34888232.4 31827440.4 32921361.8 34195680.4 30423581.9 31963382 33477590 34251869.1 31532306.4 32624437.5 35731703.2 32844518.5 31829879.8 32571068.2 20253740.9 23420496.1 33835102.2 30332477.5 30286380.3 32928892.8 31805004.4 31632397.1 30687055.6 31873284 33985679.2 26651640.5 31585205.9 31592599.4 29889227.8 30678135.1 32478820.3 33295494.1 31871006.5 30276979.3 31777246.4 34528567.7 35598197.4 25337462.8 26805495.2 28684826.5 29076732.5 18357243.4 11901970.7 32347188.2 34497096.2 31240747.3 31923489.9 32673814.8 32123713.3 32579486.5 30670524.2 31869469.1 33021144.9 32831486.8 32171072 32321481.3 33136899.2 32055845.4 31305814.1 31795044.8 31886307.9 32459121.7 32226107.4 24163821.4 17189786.4 31560442.7 32631475.8 32313463.5 31917241.1 30993002.5 31455675.2 31474702.4 26362477.1 32115901.5 31596193.1 0 32681670.1 32170908.9 32767290.8 31746512.3 32838200.4 31572356.1 34077017.8 31722711.7 30084407.6 28702204.3 30002246.8 32202299.4 390.7968_55.9 C14382;C14726;C15213 4-Hydroxy-2234556-heptachlorobiphenyl;2234556-Heptachloro-4-biphenylol;4-Hydroxy-PCB 187;2233455-Heptachloro-4-biphenylol;2234455-Heptachloro-3-biphenylol M+H-H2O;M+H-H2O;M+H-H2O Multiple NA;NA;NA 390.7968 55.9 4;4;4 391.1404_51 6143581.1 35613773.1 133859234.4 134122018.6 4863362.8 3889290 4013688.3 2987603.8 3276531.4 2724871.2 6340798.3 3136617.9 3520896.2 3210640 3364136.4 3582275.2 2949212.2 2849360.5 2518339.2 3110020.9 2725156.9 3030397.5 3014614.1 3674685.5 2900734.6 136391668.8 132081099.4 3151074.4 4459587.5 3346039.3 3250415.8 3091518.9 2859339.1 3138662.5 2824990.6 3226107.1 3477395.6 3260930.5 3296306.3 3069945.4 3224913.7 2504312.4 3086844.4 3481658.8 3296444.9 4330961.3 3179612 2860793.7 128599215.9 119229331.4 40714751.7 27324696.7 104791729.2 114790084.7 2625643.4 3149445.8 3005494.1 2497520.7 3283131.4 2749620.9 2136755.9 3145957.3 3381845.9 2605836.7 3358433.4 3010049.8 2303430.8 2556315.6 2813161 2311558.1 2124758.4 1274476.6 1957436.6 2233298.2 135418212.1 126670999.4 3486483.2 3896922 3182003.2 2863563.3 2281868.7 3141971.5 2175716.6 2295144.6 2047387.5 2627717.1 1733249.9 2489797.2 2219282.6 1675153.7 3160211.6 1837127.6 852814.6 2914054.6 1936931.6 2437526 1511689.3 140730639.2 136127255.4 40084296.4 35754159.5 133229301.9 140654000.5 3901505.7 5244070.1 4727691.3 4891188.4 4233062.8 4643796.7 4844808.8 5258688.3 4727466.6 4750624.4 4533078.5 5330458.3 4053901 5354183.5 3929678.1 4114424.1 3727665.2 4274126 3604967.8 3641546.2 142001353.2 3759167.7 4180558.3 3756517 4484752 3853113.7 4071879.3 3833051.4 3511249.2 4309982.9 3546734.4 3536353.7 3957909.3 3887399.4 3273302.9 3607295.7 4796578.7 4520401.2 3530925 4266014.9 3899553.7 3846863.7 5179395.4 148931487 135602030.8 33311570.1 38956344.7 101787864.8 133474297.3 3438645.9 3785668.2 3538635.3 2739241.9 3667203.1 3703900.4 2264386 3037782.2 2262757.7 2642340.6 2849171.3 2742217.7 2849202.7 2974468.8 2804434.9 3007761.2 2691004.4 3751196 3465841.6 2653331.4 2799061.8 117935238.9 151348504.9 4061680 3260435.9 4342068.7 3378327.6 3320671.8 3528862.9 3277450.1 3173187.8 2221236.9 2717953.5 2943440.8 2849415.9 2628734.5 2990923 2239208.1 2969713.2 3025517.9 2365671.3 2335993 2477008.3 2698081.3 140934903.5 120321914.5 38432326.3 28902521.7 119475575.8 130038105.2 4108599.8 3467463.9 4427837.1 3227374.1 6146571.8 3473960.8 3070364.8 3220941.4 2241292.1 2882085.1 2809891.5 3202531.9 2715641 3887774.3 2588180.4 2885834 2401805 3369488.3 2372382 2264067.4 148922180.4 136604284.6 3589327.6 3568942.8 4838622 3335733.2 2927118.7 4576567.8 2468092.2 1315717.5 2711104.7 2457724.9 732598.6 1781876.6 2461315.8 2782999.3 2372488.8 2038041.3 2760515.3 2173710.5 2691039.5 116259816.3 113876751.2 32961632 2365061 391.1404_51 C00588 Choline phosphate;Phosphorylcholine;Phosphocholine;O-Phosphocholine 2M+Na Unique InChIKey=YHHSONZFOIEMCP-UHFFFAOYSA-O 391.1404 51 1 391.2752_98.6 696606.3 1233594.1 0 0 0 0 0 221344 447466.6 345351.9 443710.5 0 13338.5 0 509444.3 145379.3 552689.8 541291.4 389693.7 566646.4 764842 604897.2 483412.6 416746.7 447446.4 0 0 0 0 0 529238.9 402115.5 558767.2 638271.9 1263128.8 474389.4 527076.8 566975.6 1011177.9 716637.6 0 0 1014573 748981.5 1119187 1538622.9 871508.5 866694.8 0 0 0 0 0 0 0 0 0 204486.9 0 0 463244 518149.6 1185619.6 468998.3 640649.5 1049063.6 368157.9 376046 606423.8 774527 440787.6 367601.1 330391.8 318173.1 0 0 0 330765.4 353999.8 353084.1 1055292.2 543173.1 965962.6 1496501.2 0 773294.8 617886.1 850912.8 0 0 441292.8 0 0 0 1011775 866754.8 653669.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 634017.1 0 515406.5 0 0 0 0 0 0 0 927031.1 0 0 0 0 1104520.8 742020.2 729560.8 326986.7 0 0 1132817.3 419250.1 0 0 468980 0 0 677484.8 389677.8 418898.8 466321.5 592357.4 678929.1 1413651.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 467988.9 0 0 547418.9 440950.5 0 0 0 0 0 0 0 0 0 0 263458.8 0 0 0 0 0 0 0 0 0 0 0 0 0 340416.1 0 0 0 0 0 0 0 0 0 0 0 0 0 252014.8 0 0 0 0 0 0 765393.1 0 465767.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291621.3 1196917.2 0 0 0 0 184798.8 0 0 0 0 391.2752_98.6 C11689;C15370 Curacin A;Androsta-516-dieno1716-bquinolin-3beta-ol;1617-(32-Quinolino)androst-5-en-3beta-ol M+NH4;M+NH4 Multiple NA;NA 391.2752 98.6 4;4 391.2842_216.3 192583074.8 188818445.3 0 0 563358618.2 717918517.7 126886443.8 386010909.4 341834203 165538340.4 274033462.4 215947612.1 230813451.5 334114330 152288254 133687633.1 90040385.8 214651243.2 130606955.9 163602932.6 52430460.9 89283988.7 101071275.3 129791194.3 203675219.8 0 0 128548501.5 653758782.3 123056500.9 228350703.2 225620118.4 196294256.7 66287612.1 260515720.6 67970057.1 130401482.9 221698864.3 149319899.1 319012938.5 166732770.9 233501708.2 64011639.1 157398781 138662552.6 108634931.8 99419030.1 61582413.8 1622222669 4096922102 778553165.4 722044055.9 1659087405 3342386640 345188794.1 598604670.7 276020945.1 402079718.5 131365819.9 72857669.6 56091522.6 102492317.3 325416396.2 167910079.3 171778292.1 9060919.7 211568566.8 37273278.7 57265266.9 215595878.3 166682235.9 186517475.5 122600019.9 44933488.5 0 2466373802 22183233.5 299292338.4 89013340.3 271344405 210303153.7 119738209.7 42504419.3 44407824.6 120124200.6 135045280 42452585.7 6587452.1 80763815.5 58792879.8 176284227 142673275.9 499752.6 14078173.2 5480880.4 68347856.9 193293423.1 0 0 834178633.3 920760147.3 0 0 112002158.7 222967691.6 87096020.9 132241051.2 217226557.6 159773923.8 180045450.2 145704857.4 116701797.8 206944624.1 164366949.6 105188206.2 124190574.3 180261016.4 127203343.4 315063583.6 208796303.2 380854552.5 139819288.5 126378103.1 0 523498170.2 153012673.7 273163228.2 70137666.3 130731645.1 145171917.5 62632389.2 81014874.3 65039410.5 76085270.3 101145370.1 80089579 150299895.7 119689630 179768474.1 100122988.2 102193206.8 214612683.7 182487184.8 90963369 69811718.7 76417891.3 3063907289 3263624706 719108666.7 708794785.1 2337361125 0 381116008 194805478.7 53516114.7 317258534.4 334698832.9 173820003.2 82125370.9 22942340.7 149935075.1 0 212305910.9 127113745.3 19771294.1 267346836.1 14997942.5 159372740 101087369.3 0 2382399.9 0 39969178.6 1229978981 0 632845081.6 393684051.7 165931707.7 45881317.7 198978553.8 49922479.7 229133943.9 62341996.5 0 98054786.7 25026859.8 287329170.7 68166019.7 57533654.4 45678380.4 195341672.7 28312327.2 213883408.3 240378540.8 258331751.4 101134184.3 2717844618 2741292861 917371342 323326895.9 856501383.8 1062148205 65412405.8 591957519.5 111503537.2 394124289.4 112971170.9 466655924.9 283940832.7 482059215.9 271564147.6 122509014 131055509.9 28282626.7 358315725.8 267281328.3 88072337.6 0 107129361.5 18483393.7 86061973.3 21873595.7 1603027949 3673031054 5783541.3 0 394690626.9 487911796 257969925.4 328080026.4 57733761.6 250933495.4 169060811.2 65363944.3 106443685.2 153376625.3 169710323.1 80609325.7 12859076.1 0 0 82336614.8 0 0 2173870017 244207678.9 283709025.1 391.2842_216.3 C03690;C11637;C14227;C14577;C15375 Bis(2-ethylhexyl)phthalate;Di(2-ethylhexyl)phthalate;Dioctyl phthalate;DEHP;3alpha12alpha-Dihydroxy-5beta-chol-6-enoate;Di-n-octyl phthalate;Bis(n-octyl) phthalate;Dioctyl 12-benzenedicarboxylate;Diisooctyl phthalate;Apocholic acid;3alpha12alpha-Dihydroxy-5beta-chol-8(14)-en-24-oic acid M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA 391.2842 216.3 3;3;3;3;3 391.3249_26.3 35141403.5 29255417.5 0 0 47342827 51487653.3 42965775.5 49186134.9 51520652.7 51597371.6 37613235.5 51519826.1 49473118.8 52797185.5 50248885 52040678.6 46936751.6 52583018.5 48241885.7 52849960.7 53253220.9 55831925.5 44779657.5 45070291.3 55281121.4 0 0 49097556.1 53268825.6 40143578.8 57778283.9 45662424.7 41126152.5 48021616.2 49701790.6 40877274.3 52641971.9 56414224.6 48716846.6 48281737.4 45670767.9 50699909.7 54910837.8 49273648.9 47555330.4 48119782.5 53234651 46584861.9 0 0 0 0 0 0 52010862 45280615.8 59082165 57269578.2 55038805.4 46891327 45620375.3 53884041.4 45464170.7 53492716.2 45885691.3 59490795.8 43013368 47986091.5 50679811.9 51914067.3 50532521.2 53629646.2 45297522.1 47841458.4 0 0 37050514.6 50864027.5 49688939.3 57669933.6 50370233.2 43140959.7 51821646.2 46995371.7 41176760.8 37226060.4 44085048.1 39262953.9 56039883.2 45931112.6 50547329.1 48484145.8 45523970.8 48262094 51485301.9 46057823.2 58116366.7 0 0 0 0 0 0 49003582.2 56764899.1 47169911.5 46624532.5 46401150 50599968.2 50931743.4 51780255.8 48125844.2 43541524.2 42377455 44363406.6 40307736.8 42334779.4 43382965.1 50433471.6 48779802.6 43777492.4 45066897.5 44571909.9 0 44342603.5 44172282 50821769.1 49346396.5 53219752.4 44556916 39810638.3 41404802.7 41977032.3 46881928.3 56424691.3 69659374.8 53966660.8 0 44770053.9 43405347.3 45048173.4 47502208.7 44751170.7 44127679.7 55353612.6 48362691.8 0 0 0 0 0 0 54575449.5 49608359 37001959.2 53544450.9 56909407.4 46641881.6 51042807.3 52860010.8 45526049.4 44566053 46326278.6 61344083.1 50545168.7 57114238.7 54118944.2 54836368.6 43564797 50885554.3 54471067.6 43807358.8 47732699.5 0 0 42315679.5 49253629 45642279.5 55653974.3 50776218.6 45523834.6 48081883 47608747.1 56136272.9 48490573.8 50465372.1 56373760 47526880.7 41806032.6 50205604.9 41311992.2 56795561.7 48129241.2 48870166.1 62993146.6 46772987.9 0 0 0 0 0 0 47084652.2 43571935.4 42843265.4 49820584.3 39095914.8 45564206.7 43644884 48906755.5 56917544.6 45109103.6 43491428.4 54245359.3 48565297.2 43472689 46890483.2 46482749.9 48862932.4 47244743.8 48285511.1 42812233.9 0 0 0 40514678.7 37252877.3 45595709.3 56081243.3 45603521.6 51088168.9 53435687.5 52812182.7 48136894.3 0 44312936.9 40695374.4 49906442.2 40018922.5 52899957.2 51326414.2 60007216.5 48486129.5 0 0 0 39058048.4 391.3249_26.3 - - - - - 391.3249 26.3 4 391.4263_18.1 0 21959588.4 107649666.8 106673399 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 99544552.2 99058633.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92617810.7 95006767.7 27346676.8 23724882.1 99978924.3 102773664.2 153920.7 0 0 0 0 830543.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120867589 107715921.2 196361.8 15119439.3 0 17888733.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124799493.4 123579416.9 35969960.4 39585408.7 139512011.4 144748638.7 3785623.4 20896341.5 3682405.4 3602411.1 3669744.7 19686575.9 34708464.7 20016886.5 47286444.6 24358140.5 3515601.9 3528063.2 3480010.8 0 3505494.9 3501891.9 0 3472146.2 3476548.3 4480285 143266386.3 4136735.2 3550942.4 33366118.4 27449670.5 3559852.9 0 3526774.5 0 3505849.7 3466012.1 0 0 0 3500138 5175797 3454879.3 3455896.6 3482981.9 3509748.8 3487167.6 4583787.2 0 151882387.2 148832354.4 36086160.2 47485826.5 124878938 161849096.8 6732401 6392402.8 6133271 6917227 6126060.8 26023149.9 6192127.9 6152472.6 6109942.3 6087783 6116099.3 6109745.3 6134706.3 32327188.7 6061239.9 6064574.2 10208906.8 0 6060093.2 6102867.9 32062225.5 135846904.2 154561955 6395881.4 6185663.4 6146109.9 6192514.3 6217312.8 26149340.6 6094477.7 6181624.8 6146691.4 6116387.2 6086459.4 0 6061324.2 6099001.6 6135030.3 6065575.6 6064185.9 6704188.6 6138187.7 6063443 6064115.4 143222349 129621325.5 51772725.6 35417991.3 145998971.3 135262533.2 5140550.3 34715298.2 25772566.4 4635071.1 4647013.1 4667338.3 16877889.2 4720500.9 22856816.5 4601180.5 19279278 4591421.2 4629313.3 4593974.1 5780697.5 4643981.5 4606666 5490242.5 19151921.4 29377290.3 171064103.5 132090831.1 4829671.5 4774669.3 4723685.7 4725075.5 4692303.1 4710662.2 4652694.7 0 4634951.6 4619493 4680177.4 4598385.2 30468483.3 5264267.4 4599575.9 5187984.5 4594979.7 0 4566705.6 130717440.7 131220238.8 41428748 6944721.2 391.4263_18.1 C13834 Tridecane 2M+Na Unique InChIKey=IIYFAKIEWZDVMP-UHFFFAOYSA-N 391.4263 18.1 4 391.7978_48.9 2739590.1 4976174.9 7122860.3 8609733.7 2583305.5 4938298.8 3449419.1 2971859.1 4970411.5 3779991.5 4939419.9 4019552.4 2088626.2 4147127 2711268.6 2854165.1 4834614.4 3212108.9 3989879.2 3966178.9 4586822.5 4364491.8 4748645.3 3942985.2 4646371.8 7309634 6059228 3734762.6 3201941.3 3101029 2180183.3 1882361.8 4931120.6 4209748.6 0 7120422.8 3244891.6 7372609 2075074.7 808055 1663671.7 1069027 2203752.8 1524365.4 1946423.3 3217551.1 2777303.1 3514391.6 8782397.7 8410372.8 4618605.1 10494061.7 6461440.4 0 2610859.9 3732798.1 3116405 3278899.4 3510687.2 2124620.3 2001895.8 3950789.9 4675799.2 5282536.1 3418287.3 0 2504158.2 3403928 3304371.2 1487737.1 0 4092791.9 3050600.6 2879470.6 6757317.7 4729172.6 2231605.7 2719509.7 2661026.1 2383076.5 3408531.1 3598602.4 0 4370496.5 2838787.9 1745095.1 3286035.1 3910540.6 1593094.5 6291699.9 0 2848524.8 4157475.4 2422900.2 1761521.1 2833814.1 4681940.1 5558347.4 7734068.3 0 0 2951634.9 3319388.7 3514885.7 2913811.9 2728809.7 0 1925440.7 3127430.5 0 5006283.1 2503025.5 3555076.3 3223143.4 0 4437831.6 2262393.8 2828905.4 3570637.3 3443951.8 2014879.1 3408493.4 1981312.3 3973213.8 0 3945983.3 0 2975236.8 2404384.3 1775134.2 2907684 2347450.1 6694265.9 5328988.3 3308403.6 7066416.7 2462906.9 0 3679996.1 2660363.5 0 995711.5 11125040.1 2280426.5 3939314.1 3816446.3 8911769 0 0 4869664.7 7007825.9 11128545.3 2927788.4 2401773.8 0 3003560.9 3033628.9 0 3059334.1 3194902.6 2377555.4 2476896.6 6058644 2876841.8 0 0 3468654.9 2774069.7 2801021.9 2509799.5 3473748.9 1565473.9 2179502.1 3646325.6 5658798.9 6851225 2245305.1 2810482.8 2292776.2 1745568 4490928.2 2530359.6 2310710.2 3676640.5 0 2970926.1 1573942.1 3028651.4 4818735.3 3704096.8 2299248.8 3382290.5 4861812.7 0 0 2517492 0 8678223 0 0 4612610.9 5556866.6 0 0 2339708.1 0 0 0 1999545.2 2168250.7 3628414.7 2732751.9 1264111.6 2143237.6 6404866.5 2620623.2 3054698.2 3268620.8 3048830.4 0 0 0 3318004.4 9788407.2 2130309.5 0 1550257.3 0 3399234.8 2122408.6 3023669.9 5085855.8 4397493.3 2887737.1 0 2647024.9 2304802.6 0 2227950.6 7897985.7 2709788.8 3905982.8 2352909.4 6151805.1 7568488.6 0 3407322.7 391.7978_48.9 - - - - - 391.7978 48.9 4 391.8605_52 0 0 0 0 0 0 0 0 0 0 3671737.8 0 0 0 0 1969796 0 0 0 0 0 0 0 0 0 0 0 0 0 1494975.1 0 0 0 0 794830.7 0 0 0 0 0 0 0 2447645.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1994805.1 810006.7 513591.5 1641740.6 0 0 542538.4 0 0 0 0 0 4568131.5 0 0 0 0 0 0 0 0 0 0 0 1443202.6 0 0 0 0 0 929768.7 0 543229.6 3637181.8 0 0 3282592 0 0 0 0 1923631.7 0 0 0 0 0 0 441009.4 0 0 0 0 0 3741592.4 0 542020.6 0 0 0 0 0 0 3647866.7 0 0 0 0 3966053.7 0 0 0 0 0 768765.8 0 0 0 4042338.9 0 0 0 529477.6 0 843947.9 0 0 0 1215010.6 2569127.8 1719405.9 1143697.6 0 0 0 0 4177370.5 0 0 714534 0 0 0 600631.4 0 522578.8 4039905.3 1703995.2 0 0 4332816 1939674.2 0 0 2091786.2 0 0 0 0 0 1056285.3 875194.7 0 0 0 1612879.2 0 0 0 0 0 0 3531394.5 0 0 0 1841780.4 0 1334100.4 0 1254260.5 1430959.3 0 0 0 1121338.2 0 0 2422303.3 1011568.8 0 0 0 0 1542108.9 1174630.5 1611219.7 0 2298156.1 2553765.5 0 0 0 1181467.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1146289.6 1168924.8 7488485.1 0 0 0 0 0 391.8605_52 C19149 TCA-ethadyl M+ACN+H Unique NA 391.8605 52 4 391.9491_65.8 566715 1873239.4 0 421428.6 364051.3 371542.6 372621.8 0 0 0 0 0 0 0 391358.2 396300.3 385899.7 453606 375847.6 0 420389.9 387193.2 0 0 0 0 445749.9 0 409506 422801.7 433853 361603.1 0 0 0 0 457394.6 382411.7 381111.9 431006 361337.3 355686 407725.4 401067.6 361306.2 460650.3 0 347392.9 343163.9 1527155 3883880.9 2297982.5 0 23870.5 166909.5 49134.2 1306987.3 816077 764749.3 0 0 0 0 1281855.7 0 205230.8 1053572.8 717409.1 408698 1048712.6 0 991144.8 822095.4 622187.2 0 67729.9 1197006.3 0 1279962.2 737931.8 800999.3 0 2190599.8 1094030.4 1069243 0 1320429.9 27842.1 0 1956284.4 32764.1 1574414.5 0 936592.3 0 0 0 0 976212.7 921090.4 613995.7 1507067.2 131589.3 196416.4 2203561.5 689837 210681.5 1054353.9 166406.6 1446618.1 127814.4 1407814.1 159014.9 2512436.7 757164.7 96023.5 1090233.4 139420.4 546107.4 193129.8 1153217.9 214326.9 1614925.7 156519.8 209407.3 671526.7 0 0 349492.4 851132.2 0 190836.5 1166399.8 1832279.9 2593505.3 0 902349.8 0 165611.1 1691231.3 0 196087.7 186653.6 667447.5 118594.6 157739.6 292086.1 137520.7 0 0 176928.7 957134 160463.7 290897.1 238630.3 259746.9 162588.1 192268 148712.2 1223438.2 140683.4 298613 232818.8 344157.1 140126.3 210470.2 253605.5 2231133.1 247644.7 0 225047.4 252230.2 326626.4 394928.4 157055.6 0 191779.8 247432.9 264119 1427825 927843.1 279530.7 128627 416774.4 1513180.7 344248.1 1482878.4 1254110.4 1838867.6 1898899 0 385576.9 116715.3 305861.5 170598.4 2502984.6 381833.6 0 1710710.1 1351987.2 1571095.2 0 1176636 0 1700126.5 2698687.2 502.1 0 208240.7 305531.7 43707.8 0 129746.1 1254118.9 494242.1 1137632.8 3451.8 21660.3 84099.6 1387785.7 8767.9 452500.4 0 1082190.9 1096909.3 1216378.8 0 346837.5 42464.2 1170709.5 267113.9 859019 89073.7 7348.6 0 0 409932.2 1277185.2 1897302.6 699322.1 91099.7 6053.7 904.7 796752.1 0 1093880.4 1305613.2 391.9491_65.8 - - - - - 391.9491 65.8 4 391.9529_68 4443557.6 3828339.4 4438955.1 4561781.7 5278990.7 4979439.8 5523529.7 4875316.1 6945330.7 6702858.3 4347297.2 6413179.1 5600946.3 5609934.3 4692819.1 6697932 5992588.3 6271672.1 6163213.3 6282048.1 7879208.8 6294830.4 5742209.4 5280574.3 6346251.9 5695565.2 5229049.5 5562019 6604273.5 4416711.5 6395375.8 5420652.6 6891024.2 7618445.4 8314542.5 6398176.9 6022670.3 7957986.1 7431011.2 6834813.9 9415355.8 7356567.4 5234883.2 6423710.8 8401796.6 6510769.6 7095184.8 5797595.6 5552182.6 5138645.7 5012486.1 3897202.2 4176557.4 4371738.9 6371884.3 5433394.3 6116450.1 5983986.3 5339231.9 4736119.7 5651882.1 3655397.6 5820299.9 5891378 5330090.7 7546922.8 6550126.4 7054441 6229328.4 8019595.2 4105224.9 6576310.1 5813032.7 6828427.5 4297041.8 4672307.1 7734210.3 6187866.3 7141235.6 7399404 7472829.5 6978612.1 9461976.3 5915221.8 6067049.1 6356765.5 6737718.8 7521746.1 6074382.8 6898384.2 7606341 7177770.5 6257389 6658199.9 5601550 7175095.3 6511192.6 4799090.5 4987788.5 4919052.2 4404529.6 3992448.9 4224642.5 8260296.1 6688923.7 6933109.5 6778935.7 7158956.4 6158643.5 6360530.6 7426796.4 6624360.7 6956763 7171203.6 6021538.1 8350230.4 7558542.4 5440181.5 7786414.1 5640430.9 5232566.7 5347408.2 5684555.6 4344501.3 7950501.5 6429970.4 8899164.8 6376354.8 5819796 5535994.7 6137550.1 6394511.5 6248529.2 6941241.8 6682249.5 6401352.4 6366098.1 0 5320814.7 6869772.9 6723882.2 8344271.9 5447879.5 5563825.2 7313806.9 6469584.1 4669997.4 5118040.6 4043593.8 4454825.9 4822080.1 5263409.6 4184708.8 6766923.4 5330095.9 6866322.1 4949703.5 6456887.2 5680684 7471901.4 6864116.7 6860975.8 5483837.2 5957223 5896017.6 9329344.5 6663460.4 5874355.4 5004201.3 6082809.8 6050521.4 6255867.9 6308527.7 4080351 5373896.4 6485360.6 6135468.2 7601540.3 6951008.1 6775339.8 5125158 8529449.1 5678890.5 7260838.8 6433536.8 4656079.8 8777289.1 7730150.9 7870208.4 6842115.5 7949396 6051550.7 6568993.3 5696665.2 7745612.5 8067242.1 6820027.8 6586444.5 4985777.5 4007976.7 4864668.3 4504860.4 7264258.1 4824439.4 7665897.5 6445242.1 6562406.7 5417063.9 7474981.9 5867370.4 7683717.6 7785081 5795727.1 5690607.6 4651237.2 7910082.2 6913093.7 7506462.8 7851621.3 7513396.2 7564357.1 7261538.4 4624185.9 5046920.3 6201911.4 6531942.5 6700533 5552667.1 5786255.6 8085432.3 7258668.6 7538189 8036756.5 5724756.3 0 8673860.6 7094881.1 6832561.1 7419220.2 5428475.4 7334698.9 5915292.9 6900268.9 5298028.7 5619899.5 4759118.8 6679284.7 391.9529_68 - - - - - 391.9529 68 4 392.1159_106.5 0 0 0 440586.1 360620.9 0 0 0 0 0 0 0 631555.2 0 0 0 0 0 0 0 511659.6 267181.5 387861.7 0 0 254872.6 303675.8 392429.5 218367.8 0 0 226850 0 0 0 0 0 0 0 0 0 0 0 310590.6 363232.4 499393.4 574767.4 426213.7 435324.4 0 1777478.7 902177 0 0 237013.4 181081.3 0 663348.5 673167.6 489853.4 0 234627.4 618988.6 247376.7 170823.4 470891.2 0 536588.5 408633.5 294823.2 134498.5 411720.3 0 0 0 0 1081262 594988.3 256319.9 0 0 433116.3 601493.4 224568.7 0 0 0 0 259547.2 435787.3 0 0 647030.3 408009.9 755993.3 0 0 0 404043.9 368201.1 0 0 0 0 0 0 302332.2 544333.1 145394.2 0 0 0 0 0 0 650468.3 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 467107.1 0 0 0 0 224733.5 0 0 0 0 0 0 0 0 61417.5 1144880.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 922453.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 390097.1 0 0 0 0 1509125.2 0 0 0 0 0 0 0 0 324597.1 0 0 0 0 0 0 0 0 0 0 0 333907.5 0 0 0 656240.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 428548.5 0 392.1159_106.5 C05995;C10295;C10332;C10358;C12377;C13179;C20336 7-Hydroxy-6-methyl-8-ribityl lumazine;Alteichin;Alterperylenol;Diospyrin;Isodiospyrin;Tetracenomycin B1;Fleroxacin;Alphazurine FG M+ACN+Na;M+ACN+H;M+NH4;M+NH4;M+ACN+H;M+Na;M+2H Multiple InChIKey=COXMGTTXHPRZBO-BBVRLYRLSA-N;NA;NA;NA;NA;NA;NA 392.1159 106.5 4;4;4;4;4;4;4 392.1446_25.2 0 3641969.1 26138078.1 24943950.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23602753.1 22620747.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21412258.8 22542701.4 3913403.9 2713492.8 18218689.4 19531451.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23879810.5 21231769.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24216181.5 23552375.4 5847240.9 7772661.6 23150665.1 26303478.5 2336391.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23620335.6 3510863.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23427748.9 26878483.2 7688399.1 4580293.8 17464859.8 25989878.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21234782 24574694.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24494197.1 21929999.8 5108199.8 8733052.2 22297611.7 25210388.8 3748008.4 0 0 0 0 7119004 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28712436.4 27275310.5 3837389.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23500971.7 23554634.8 9377682.4 4187730.9 392.1446_25.2 C02134;C06534;C07743;C08494;C08565;C09258;C09272;C09444;C12255;C12257;C12262;C17482 Allocryptopine;Heroin;Diamorphine;Diacetylmorphine;Moricizine;Isotan B;Portulacaxanthin II;Decursin;Libanorin;Fumaricine;7-Deoxypancratistatin;Homochelidonine;(-)-Homochelidonine;44-Disubstituted cyclohexenone;(-)-Deltoin M+Na;M+Na;M+H-2H2O;M+2ACN+H;M+NH4;M+ACN+Na;M+ACN+Na;M+Na;M+2ACN+H;M+Na;M+2Na-H;M+ACN+Na Multiple NA;NA;InChIKey=FUBVWMNBEHXPSU-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA 392.1446 25.2 4;4;4;4;4;4;4;4;4;4;4;4 392.2422_26.7 0 6573117.1 0 0 0 0 0 0 0 0 32908191.4 0 0 0 0 0 0 0 6935348.1 0 0 0 0 16617044.1 0 0 0 5661984.9 0 34414501.6 0 0 17356909.8 0 0 13478184.5 14452496.2 0 0 0 0 0 0 0 0 0 0 0 0 14036390.1 6039965.4 5443884.7 0 0 0 0 0 0 0 0 0 7380358.7 0 0 0 0 0 0 0 0 7216461.1 0 0 0 25022100.5 22864565.8 0 0 0 0 4976254.9 0 0 0 0 0 0 0 0 0 0 4779387 0 0 0 0 0 20514248.5 22380273.6 2432060.5 9822725.1 0 19078351.1 0 0 0 0 0 0 0 0 0 0 0 21691042.4 0 9392515.3 10228878.1 0 0 0 14622791.2 0 0 0 0 0 0 12145520.1 0 0 12006627.7 0 0 0 1520717 0 0 0 0 0 0 0 0 0 0 9530282.5 0 0 0 0 0 0 10665624.3 0 0 0 0 0 0 0 0 9589911.9 0 27406096.8 0 0 0 13281256.8 0 0 0 0 32311081.2 0 16332600.3 11969241.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3018211.4 4584819.1 18001060.4 0 0 0 0 0 0 0 0 5923097.7 0 0 0 0 0 0 0 0 0 0 0 0 31314238.5 0 0 0 18748348.3 0 0 0 0 0 0 0 0 0 0 0 12598994.1 0 0 0 0 26606795.8 15271751.9 6010219.1 0 392.2422_26.7 C08686 Heteratisine M+H Unique NA 392.2422 26.7 3 392.279_26 0 0 0 0 3715388.1 9353394.5 7693620 2484935.2 5803912.5 12201070.2 3468751.5 6090452.5 5362898.3 1914155.5 7674409.2 3305321.6 6363989.3 11360966.3 6476440.3 7101178.2 2507113.6 9710816.4 5151197 4555508.5 2886194.1 0 0 2303834.9 10971767.7 2151359.9 4821148.4 1754699 8656366 656328.4 5635216.3 6734599.7 7769540.6 8210438.5 2630389.3 9990953.7 0 8533533.5 7869768 4504442.9 11468233.5 9539807.7 2127161.3 411151.5 0 0 0 0 0 0 11968888.6 3672073.2 4372547.6 7921330 1359476.4 5255562.7 4252324.7 8179503.3 2222992.2 10497489.9 5436482.8 12333002.4 3791770.4 4989606.9 4505487.2 7257582.4 5650163.8 8890591 5227817.1 6405231.7 0 0 3776216.3 2749480.8 5422974.6 2688651.5 2436536.1 3796249 8951341 4376976.8 6350342.4 4221190 5281459.3 4981435.7 8147296 6111572.8 1034091.7 1171798.1 1290416.1 2195545.1 4126218.9 4829789.4 12420900.5 0 0 0 0 17789270.9 0 4891347.7 5427955.5 4018552.4 4964939.9 5534056.7 3716428 6016710.6 7595171.7 3676130.4 10254843.7 2267150.9 3812929.2 5817496.7 9733308.7 2691436.5 4978057.5 4785687.2 2382203.9 5633260.7 3920188.2 0 2043777 5667762 4689618.4 3619533.2 2261609.3 5350208.9 2432151.1 14437566.9 9407459.9 4818691.1 3357851.1 8377134.3 4172765.3 0 3189068.8 2874989.4 5948101.1 8321634.1 2694379 2585024.7 8236109.2 5032148.4 0 16344333.6 0 0 0 0 8284205.6 3558479.4 4070208.2 0 3019636 4885343.8 4192996.4 5406919 7885981.4 3967873 2386528 2666720.4 11122797.3 10979731.9 4331790.2 4922765.4 737376.5 3092830 1131321.2 4417598.9 6256522.6 0 9181003.1 0 1792257.9 5446519.6 12759575.4 7923715.2 4651112.8 5691471.6 2891303.6 2855354.6 6678584.8 3448406.8 10156333.6 7585214.2 6000137.5 4295779.8 2330070.5 3181271.2 13293507.8 7209803.3 11279376.2 4458262.2 13607604.2 14540726.1 0 0 0 12105419.8 4973907.6 3612799.4 5540380.2 6917027.6 4286596 3179022.3 8524743.2 3420508.5 3661879.8 4377518.2 12836432 3413770.8 5792618.5 2964393 16469412.6 4744371.3 5112704.1 7664111.7 4689322.2 4398740.2 0 19075342 2325849.3 5752769.5 1916909.6 4265923 4790595 0 5884153.3 2532171.1 5743205.6 4137993.2 0 3119758.7 7366217.1 6228085.6 6090884.2 3715886.7 3105425.8 4107898.2 3821047.3 0 0 0 0 392.279_26 C05476;C05483;C14594;C15324;C15368;C15403;C15423;C17496;C18230 Tetrahydrocorticosterone;3alpha20alpha21-Trihydroxy-5beta-pregnan-11-one;3alpha17alpha21-Trihydroxy-5beta-pregnan-20-one;Tetrahydro-11-deoxycortisol;Androst-4-ene-3beta17beta-diol diacetate;3beta17beta-Diacetoxyandrost-4-ene;5beta-Pregnane-3alpha17alpha20alpha-triol-11-one;Pregnanetriolone;(3alpha5beta20S)-31720-Trihydroxypregnan-11-one;3alpha11beta17alpha-Trihydroxy-5beta-pregnan-20-one;Tetrahydro-21-deoxycortisol;Androst-4-ene-3alpha17beta-diol diacetate;3alpha17beta-Diacetoxyandrost-4-ene;(10)-Gingerol;Calcitroic acid M+ACN+H;M+ACN+H;M+ACN+H;M+NH4;M+ACN+H;M+ACN+H;M+NH4;M+ACN+H;M+NH4 Multiple InChIKey=RHQQHZQUAMFINJ-DSCSGEDNSA-N;NA;InChIKey=UPTAPIKFKZGAGM-FAIYVORSSA-N;NA;InChIKey=WKFXHNDWEHDGQD-ZQRGSSBZSA-N;NA;NA;InChIKey=AIULWNKTYPZYAN-UHFFFAOYNA-N;NA 392.279 26 4;4;4;4;4;4;4;4;4 392.2876_231.9 35046164.4 40143730.8 116434460 0 104252658.8 69878696.6 66010458.1 40158114.2 57474039.9 62005956.4 29719599.8 33829562.6 31773796.2 25175263.1 31703903.9 25016503.2 30625930.7 44834412.7 30834990 40305972.1 33463893.5 33146097.4 41475922.1 39355589.5 32697600.2 455528814 270486108.6 18865943.6 87488999 51110056.5 56343657.7 50890770.6 62670725.9 62693539.7 29819540.6 44157708.6 24782492.4 28842667.8 46986533 33105598 34095748.7 37418002.8 26235194.5 29110099.6 44230254.6 45414048.3 35638135 21513083.4 260877603.8 789480323.9 161943575.3 91046785.8 263296167.6 653320870.9 163439394.9 73832583.1 42673348.5 30103869.8 28648205.4 33965516.7 41634866 26057267.3 51934026.3 35670977.6 29261696.4 15066356.3 18728578.1 24211038.8 22185953.2 32062994.6 41796603.5 44613377.8 20709124.9 26705869.6 0 479977227.6 74365922.2 54371463.2 68815830.1 29432764.9 33152942.6 16395622.6 10745957.6 29695340.6 25612122.6 34445324.8 23063009.9 27626011 32394740.7 28389048.7 19045497.2 15853905.2 10397930.8 15074190.7 39093261.5 27502041.4 33259291.4 279501128.5 402466557.4 246580348.2 383122177.6 428756503.9 0 173435029.9 92283396.7 138276813.3 47216692.3 108349418.9 0 58368606.1 25463665.7 52490913.4 44306440 16811431 13244252.9 21665883.5 25357847 58519594.9 19624188.2 34507498 15408700.1 16854532.9 31147880.8 0 167406525.1 55991963.8 40836019 13893385.3 47241519.7 65446075.2 6604763.2 38219568.2 59217130.4 6979978.8 27266412.9 0 8069676.4 68597907.3 56831030.8 25751478.9 42467336.4 75510643 27244885.1 12221670.5 29044747.6 30759672.7 415454455.1 0 294697906.3 154916045.8 139522001.1 0 86842618 62875559.9 40636388.3 46205215.5 81800847.5 62078581.1 34479410 16529307 9337362.4 45609009.7 28188346.2 40913819.2 18044299.3 33939907.4 13215582.5 69896564.6 24304971.1 12852507.4 8942344.6 25762323.8 30226867.6 181001559.1 391635337.6 40489374.5 129701785.3 83026311.9 12782163.5 21963227.1 55870656.2 13751167.7 25166109.2 59110672.2 62370429.3 58306341 23481799.4 90717799.7 31374869 47249905.5 32180939.9 40052018.9 31855258.3 28618552.7 23652331.6 13369441.8 683066346.8 541268949 131740396.3 89840396.2 373729858.6 249697007.5 103781218.1 37395067.2 57408119.7 47710441.7 41093416.6 13744260.7 68612837.3 93827875.8 33513028 48657969.6 29255713.3 24315903.5 34887957.4 10643179.6 39263988.8 26926789.7 31104484.8 0 43929722.9 20845601.8 0 0 0 97810429.6 51288843.2 81155077.3 50892302.9 82215684.2 24351532 49899319.5 28838054.9 0 84007728.4 64947663.6 58971405.7 88571072.8 30199709.9 32860365.7 26156200.2 56401028.7 34358109.2 0 760510114.2 179310378.6 106916818.2 392.2876_231.9 - - - - - 392.2876 231.9 4 392.3157_29 0 0 0 0 2420485.2 0 2512698.1 2991139 0 0 3876545.2 1967585.3 804162.2 0 932895.4 0 0 4977970.4 2231587.5 2968493 3509170.2 0 0 3697049 0 0 0 0 0 0 567296.5 2736771.3 0 1635575.9 0 0 2611007.2 0 57270.4 2092738.6 0 2401955.2 1787789.8 1270584.9 0 3617658.7 0 1809375.3 0 0 0 0 0 0 0 0 0 0 3624908 2303335.1 1210184.7 2111493.1 0 1288147.6 1200122.6 0 0 2748759.2 0 0 2180562.3 0 0 3157857.5 0 0 0 0 0 0 3790608 1201583.8 0 6842583.3 1954483.5 0 1346783.1 0 1619255 0 2056149.3 0 1679889.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2588997.8 0 0 0 1811087.1 0 0 0 0 2095199.3 2325689.4 0 0 986667.2 3789408.9 1037030.5 0 0 0 0 0 0 0 0 3618008.5 1833037.4 4585491.9 0 1635695.8 0 0 0 0 2355569.3 0 0 0 3231187.1 0 0 0 0 0 0 0 0 3396695.1 0 0 0 0 0 0 1829688.1 1769040.5 1585467.1 0 2430548.5 0 0 2061415.1 2014302.9 0 0 1562889.5 2695274 0 0 0 0 0 0 0 2396237.2 0 2229584.6 0 7372349.4 0 0 1803484.3 0 0 2287183.8 0 0 2107054.9 0 1069272 0 0 0 0 0 0 0 5272515.9 0 0 2811381.8 0 0 2760428.7 3329808.6 0 2125497 0 0 0 2244908.5 0 0 0 0 0 0 0 0 2612465.9 0 0 0 0 0 0 0 1948044.2 0 0 0 2304488.7 766803.2 0 991852.8 1554569.6 0 0 0 0 0 392.3157_29 C02982 L-2-Hydroxyphytanate M+ACN+Na Unique NA 392.3157 29 4 392.3282_26.7 0 0 0 0 4513609 3480673 3497394.1 3891944.9 4167472.1 3499785.3 3933668.8 3933962.4 3712034.9 4721919.7 4108844.9 4491253.2 3776118.7 4286111.4 4508981 3946216.1 5946042.3 4881801.9 3459676 3775158.2 4797414.1 0 0 0 4409997.8 2920084.4 5402289.4 3664851.8 3915469 4540396 3796865.9 3481761.6 4867020.9 4172453.6 2789394.4 3367286.1 3349135.9 4346627.4 5250234.7 4496115.4 4221990.4 4163241.7 3874540.3 3611641.6 0 0 0 0 0 0 0 3591340.1 4897454.4 4888867.5 4747533.4 3818698.2 4063620.5 4563649 4085909.7 4304915.8 3609733 4183023.6 3785675.7 4226239.3 4182987.5 3619756.5 5176524.2 4351884.6 3581356 4531276.5 0 0 2464744.2 3658186.5 3884870.7 4791995.9 4806149.5 3743168.1 4089983.8 3739327.7 3100879.7 2823985.5 3573908.6 3361714.2 5261645.7 3743837.7 5091503.2 4467284.1 3833835.3 4565359.1 4402134.2 3752361 4852040.3 0 0 0 0 0 0 4071517.7 5036580.8 3577571.2 3719932.9 3273157.2 5729506.9 4076064.7 4075110.1 4124239.6 4054908.9 4170904.9 3761099.7 3521774.7 3842467.9 4077004.8 3680886.2 3716547.8 3716851.3 4068998.2 3445193.6 0 3929079.8 3851488.1 2968658.3 4217281 4279097.9 3633795.3 3576198.4 3786389.4 2905444.8 3588886.2 4919968.2 5660581.9 5424708.5 0 3127739.6 3919495.8 3677740.5 4218372.4 3619576.1 3364819.8 4377329.6 3544979.2 0 0 0 0 0 0 4807998.3 4276183.1 2855179.9 3880951.2 5107535.6 3694823.1 4025394.2 4120373.6 3745852 3684968.7 3761374.8 5415378.2 4477295.9 5336727.7 4816130.8 4957844.4 3441477.3 4083417.4 4271873.1 4061553.8 3843376.9 0 0 0 4296910.7 3128041 4000869.3 5062227.8 3429744.2 3643151.1 3734829.3 4293057.7 4701775.5 4306083.6 4072984.4 3519238.5 3718453.5 3636479.3 3530844.7 5019602 4117861.3 3980501.9 5618604.5 4052533.7 0 0 0 0 0 0 4254959 4049576.3 2596316.1 4564668.3 3323378.1 3980523.4 3965405.4 3486816.2 4619510.8 2786236.6 3542610.1 4539755.2 4037564.5 3815501.2 4294684.1 4264029.4 3073070.4 3250086.3 4100412.2 2871524.1 0 0 3606299.3 0 2594477.5 3878157.7 4555967.3 3430273.5 4566069.4 0 4461720.2 3673381.9 0 4601720.1 3213321.8 4305175.3 4174473 4279538.5 4154058.4 5150679 4085191.2 0 0 0 0 392.3282_26.7 C06951 Dicyclomine;Dicycloverin M+2ACN+H Unique InChIKey=CURUTKGFNZGFSE-UHFFFAOYSA-N 392.3282 26.7 4 392.337_26.9 7724537 0 0 27935517.7 9508926.2 7747177.2 7106920.4 8413771.4 8446979.3 7271249.7 5149244.2 8776856.7 9156258.6 10347309.5 8341730.4 9009307.8 8285438.3 8805894.7 7499341.2 9021359.9 8239450.5 8899104.6 8681457.8 7303241.2 9670317.8 0 0 7736391.7 9236559.1 5229434.6 10477797.5 7587925.7 6334278.4 7739197.4 7870093.5 6233091.2 8012392.3 9441104.8 8604197.6 8407663.8 8243614.6 7765275.4 7952362.4 8712396.6 7457974.1 7078295.2 9071635.6 6912353.2 0 0 0 0 0 0 8220832.2 9717449.6 11349234.8 11575470 12562049.3 8301245.4 9022501.3 7484418 11336378.9 11345324.5 7226244.5 7585728.9 4794201.8 10958811.6 6502111.9 8820723.1 7582826.6 8384938.3 5919691.3 8736630.6 0 0 5543134.1 8780421.8 5297414.8 11061240.7 7669080.5 4493960.8 9756477.2 7758821.6 6992680.5 6559774.5 6321830 8534398.7 10610453.1 8719400.4 8747006 7238958.2 7371229.3 10838474.6 11951288.5 5775873.2 8260291.4 0 0 9354435.7 7227751.8 0 0 9151439.7 7744526 7747778.5 7379127 7646754.2 7933786 7953263 8600825.8 7796114.5 7096785.1 7595695 6869013.8 7553511.6 6807418.6 7142372.8 8777871.2 7629370.5 8117241.9 7515716.3 7274544.9 0 7325224.2 7293684.6 6943248.2 8058428 7991099.5 7871501.3 7633575.1 7132486.5 6731622.7 7645967.3 9482409.5 9783479.8 8921219.6 0 7229683.4 6832359.5 7901135.9 8136228.7 8143712.3 8171275.5 8442740 7580969.6 28999220.7 0 0 0 0 0 9759464.1 9765297.3 2384179.4 11414358 11004231.6 8743140.3 10724009.5 9443960.7 7322186.1 5888806.1 7695320.5 11427786.6 7414998.6 7703774.3 7604143.6 8850464.2 3862793.2 8199633.9 8691547.5 7801247.2 8370705.6 20400150.3 0 5921954.4 5690749.8 7912199.4 7668373.7 9689928.5 5734933.8 9704155 10442382.7 8764054.4 8710800.6 9286702.8 8550497 10888949.2 5779419.4 8561566 7069819.8 11140128.7 6798146.4 6986640.8 11622319.7 8408824 0 0 0 0 0 0 8067737.2 5048258.5 7535089.4 8649517.4 4916268.2 11441442 8914266.7 7318655.3 10397750.5 6495977.7 6670365.8 12437324.3 7649430 8395379 7585158.3 8792851.5 11348027.3 7708209.6 6697628.3 5925587.9 0 0 2898246.7 6006532.7 4970076 7370002.5 12799252.6 6618932.1 9167352.4 7008117.1 10691641.5 9722874.1 0 7985904.8 10565562.6 8841764.8 5442597.4 9742466.9 12913790.8 11417986.7 9301950.9 0 0 0 7353412.9 392.337_26.9 - - - - - 392.337 26.9 4 392.4298_25.4 0 7641270.8 29135355.9 24747811.9 1343576.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25442617.6 26839012.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21194546.1 23900822.4 8693825.5 3788121.2 17999896.2 17600017.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25764792.6 23054575.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25550922.7 24529814.2 6256222.9 6069271.4 24789528.5 25877920.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26173170.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27762164.6 26249640.4 5366597.2 6960584.5 19023010.7 25864210 904854.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21627299.1 29902297.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26964037.5 22396027 9162184.3 6132314.5 23822201.8 26868987.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26008282.6 28738208.1 0 0 0 0 0 0 0 0 1962424 0 0 0 0 0 0 0 0 0 0 21789075.6 22327435.6 8083870 0 392.4298_25.4 - - - - - 392.4298 25.4 4 392.6514_57.6 0 11673602.6 3846265.7 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 2146470 0 0 1009582.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2213672.5 4419809 10429631 11996011.9 2871263.4 4677511.6 0 0 0 0 0 0 0 0 0 1200780.3 0 0 0 0 0 0 0 0 0 0 3512127.3 0 0 0 0 0 0 1319054.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2434583.4 2711523.4 10463222.8 8656615 3102628.1 4445669.7 1664996.8 0 0 0 0 0 0 2280260.5 0 0 0 0 0 0 0 0 0 0 0 0 3128192.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2552591.7 0 0 0 3531027.9 0 1636548.3 5538960.5 16524533.2 6893029.3 2699719.6 8308573.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3245311.4 8137148.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1670629.1 12159691.5 8954030.4 5207102.7 6497762 364632.3 0 0 5380497.2 0 750821.1 0 0 0 0 0 0 0 0 0 210224.5 0 0 0 0 6820263.5 3789837.3 0 0 0 0 0 0 0 2040519.2 0 0 0 0 0 0 0 0 0 0 0 5763994.3 4544735 11715030.4 0 392.6514_57.6 C10543;C20786 Acanthoside D;(-)-Syringaresinol di-beta-D-glucoside;Eleutheroside E M+ACN+2H;M+ACN+2H Multiple NA;NA 392.6514 57.6 4;4 392.7049_55.9 4846996.3 24407140.3 19588850.3 21764831.7 9775128.1 13623235.8 11118526.5 9854967.3 11591439 11774269.2 11426293.7 10024513.9 8735336.1 10942822.1 9487372.3 10323154.5 11504955.4 12887068.1 10873239.9 11485643.8 10845768.8 11281900 12104720.6 9984310.3 13261922.1 22475970.8 21368688.3 18633905.9 11761999.8 14511533.8 10726257.9 13323744.4 13109586.9 9237811.7 15641836.1 9796244.5 10068773.1 10953216.2 10735544 10377710.2 7648033.6 11828653 11456324.6 9690980.9 6633306.8 9294211.8 8415150.7 10842080.6 21438488.1 19408206.4 21054034.1 26713687.2 23118841.3 21780338.5 9885757.2 11255433.8 9818222 10535505.9 10923572.9 10170584.6 12757263.6 11435238.1 13084264.5 8181431.1 10813917.4 10826794.9 13870319.5 10380879.2 10321136.6 9968123.5 10450163.8 14229641.6 9411057.3 9476698.6 20661830.2 22303239.9 9053929.3 9557061.9 9518792.9 10569726.1 10660205.2 10376438.6 15896733.9 9619646.7 9433418.7 9528698.4 9904770.3 8760997.9 10887088.9 14685078.8 11994521 9628572.4 16125024.7 11256276.3 10793442.1 8827774.8 11901662.6 18593768.5 18217458.3 21560985.3 23120141.8 19332256.4 20656066.8 11652185 10691004.7 9393728.9 10358583.8 10413112.9 11982242.4 11162700.9 10377289.1 10025369.8 9974584 11243581.5 12094841 9683150.5 10415148.7 9810158.5 11463873.8 10572164.9 10891983.4 11134495 11743686.5 19425833.4 10773292.4 10885149.7 26015279.9 9367639.3 9237091.6 9660002.4 10478167.1 11443140.4 11669541 11279218.5 11312278.9 10545243.2 9523220.1 0 10290277.4 9586519.4 10121030.1 9238357.2 10740597.9 9483643.7 11858155.6 11379622.1 23312199 20363234.7 24881047.1 25515184.2 32178044.3 13425492.6 12777024.8 10643664.2 13399697 11991942.2 11120026.5 9903581.1 12934209.8 12206293.3 12219788.8 12133263.8 11432136.3 10375152.4 12559640.6 14291629.8 11825969.4 10331205 11659430.3 10279210.7 9538468.4 10273937.1 10827722.5 19151734.2 13897715.8 9017459 10051331 9615455.1 9622638.8 11514175.9 11273348.3 10094570.4 10017227.5 9947809.1 10652379.9 10573250.5 9310800 10944782.4 10078276.6 10778625.9 10061011.6 9278486.4 9414389.9 10795004.2 11672378.7 10798243.5 21643245.2 23454288 18708590.7 22433085.6 17561142.8 17326388 9427660.3 12807517.1 9904823.7 9265981 11672180 10004906.8 9981199.1 9613836.5 10822829.1 11010701.6 16674309.8 10602076.3 10249228.7 10078385.2 9834346.2 8792517.3 11418670.5 9974125.7 10453289.1 11799051.4 16484446.2 17979073.8 10093143.7 10770407.7 12065862.8 9823036.8 9436013.7 10410321.1 9272977.8 15481177.8 9829945.9 10334568.6 33955955.9 10446172.8 10178872.6 9925398.7 10472740.5 11638546.1 10614155.5 12124350.1 8998253.9 16289382.4 17592841.2 18848541.3 9424325.7 392.7049_55.9 C12560 Saquinavir mesylate;Saquinavir mesilate M+H+NH4 Unique NA 392.7049 55.9 4 392.7942_55.8 34819163.2 23478857 30677066.4 30830403.3 40832197.4 43883857.1 40387421 39630049 41273603 41845873.2 38331818.1 40434762.9 39870174.9 41750466.7 40332370.5 41054168.6 41651516.5 39922479.6 39229047.5 40985989.3 40940911.2 42571136.2 44021900 39844919.2 41882365.7 32735726.6 32080842.9 36108343.2 42022429.7 45262854.2 39994556.7 43403407.7 40210727.7 41020048.9 41822816.7 40396715.6 39693695.4 41202500.8 39531061.3 40270845.3 42182500.7 44714063.2 42874538.8 42192481.9 40039647.4 40783261.1 39430494.8 40742074.8 32239353.5 31739450.5 29562097.6 30337884.8 32525204.7 31454809.5 39121333.9 42005954.3 40608123.2 39421916.9 44435528.5 38533537.7 41258785 36221255.1 40100260.2 38755530.3 38250333 41447719.2 43964951.1 39276626.6 43800997.3 39680860.1 37885528 38893861.2 39946588.7 40065269.8 31331256.5 32242181 42797487.3 38928273.1 39238054 41059858.5 41707146.6 39951417.6 43384877.4 42656973.7 41802028.9 40966033.2 40850887.1 41609909.6 41575428.2 40997458.6 44457849.8 41714136.7 34111630.3 47063219.1 44049604.9 40870233.8 38441941.5 30436051.8 31203215.7 30595132.1 26299640.9 25481166.7 32242223.5 42650228.8 41012708 39899678.4 39577747.7 38390979.7 43466441 39771188.1 42002796.2 39130233.1 40312950.6 39955255 40803167.6 40254630.4 40408124.2 40707648.6 39867744.2 40541379.5 41467926.2 38980433.4 41558313.5 33177660.3 41619249 40345485.1 51226296 40746357.2 40077984.7 39758385.1 40292157.5 39701427.8 42412314.7 41915261.1 41100480.7 40306990.4 42297849 0 42752306.8 40123666.5 41784191.4 42068695 40993894.1 41241334.7 40315055.8 40474084.6 31567449.8 32195296.4 31945922.4 34401016.6 33701176.1 30776373.5 38581257 41688673.2 30648184 43589634.7 40941984.8 39288171.2 37069084.8 43499331.2 41827929 41813860.1 43209460.8 40429105.6 41074543.5 42187118.6 42095308.7 40627499 41459269.7 43521785.3 41774322 41373160.1 41595914.2 33250735.6 26504825.3 40358944.5 40091914.1 37749078.4 40142081.9 40697473 39475569.9 40958232.2 40593283 42191696 40788192.5 40740548.8 39583937 39563145.5 39904562.2 41153319.4 40875981.2 40526479.8 39330488.3 40222195 41420954.4 43522929.3 35890576.6 25453600.4 26109930.3 22069997.7 32180735.5 33257229.6 40818228.6 45736053.3 38877430.5 39253758.7 41779576.8 40281277.2 40093724.5 39631638.3 40462816.9 42868776.1 41701003.8 41491598.2 39736269.8 41723154.2 42203609.3 40063591 39848726 40370501 41911199.8 41327350.7 34382203.3 33151088.5 38867067.3 42314098.6 43496546.6 40722418.5 39617609.9 40070202.1 39689645.5 35931037.5 41379531 40962053.6 0 43076343.6 41460476.2 42098658.5 41240053.2 44308149 40539154.4 43395581.6 40622410.1 34582320 33304992.3 27112181.7 40305613.7 392.7942_55.8 - - - - - 392.7942 55.8 4 392.8807_26.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88644.8 0 0 0 0 0 0 0 0 0 0 0 0 0 100688.9 0 0 0 0 0 0 0 1299943.4 0 0 635243 541346.2 138758.6 559584.6 0 583017.1 0 0 0 0 0 0 0 0 0 174543.3 0 0 0 0 0 0 164736.5 0 0 0 159130.6 0 0 0 0 168416.7 0 0 0 0 159908.1 865855.8 0 0 0 172419.2 0 177707 0 1367721.8 744183.7 0 188779.5 0 0 0 0 552865.8 0 0 0 0 0 0 0 0 116802.6 954904.6 171944.4 0 0 885559.7 0 188936.1 614385.5 798382.1 1399378.3 0 1077057 1090807.7 188235 204225.6 195477 179966.5 187872.1 0 0 200855.3 0 198037.3 187474.1 189444.1 0 0 0 171438.6 0 199609.7 578643.4 233093 547731.9 0 0 0 150324.6 0 0 0 0 0 0 161628.7 0 0 157413.1 0 188220.1 207315.2 0 0 0 0 0 0 710831.2 0 188656.5 0 0 788838.3 690070.9 706314.7 0 0 0 0 0 0 174688.1 1418123.6 0 0 0 197007.8 212572.1 0 0 175071.9 0 813650 218113.4 196192.9 0 191408.5 189598.5 0 0 230674.2 0 0 0 0 0 0 0 0 0 0 0 647723.9 0 0 0 0 679548.7 811497.4 520132.9 0 0 0 0 0 0 654629.9 0 0 0 0 455449 0 0 0 0 0 0 595074.2 0 0 870026.2 554873.6 457833.7 0 876064.2 0 912440.2 0 0 0 0 392.8807_26.1 - - - - - 392.8807 26.1 4 392.9025_59 11142269.2 7027042.7 20442526.2 21354772.3 20504505.1 27275787.6 23983442.9 31461993.7 25999105.7 24216905.2 27737409.5 27982699.6 20165997.3 22078431.4 24715132.6 24004583.5 18222217.5 18096506.7 26992493.9 18820239.1 25940449.2 26134296 26812469.7 27644545.9 21280461.7 23002803.2 22194576.3 29651573.9 24808139.7 27147809.8 22570110.7 17619073.2 23102200.1 23490829.4 20751061.9 26901516.5 23498724.5 26565586.8 23158310.3 16229132.8 12086177.8 17999977.6 18652043.7 20410165.1 19764011.4 25813746.3 14481254.2 13230632 25781496.9 20432215.5 4387808.8 2817704 22030597.9 23171151.7 23632822.8 24353584.1 24282729.3 21549503.7 18088675.3 27060843.9 18281530 21997864.9 24759010.9 29766425.6 22363476.9 21138137 17850515.6 25088697.9 18283316.3 19506195.8 17126980.5 25244192 28301280.7 18257903.9 24122928.7 19818833.3 17456621.4 22778987.9 18545098.2 18577552.4 26773882.4 25784400.8 21552068.4 25179310.7 22219882.9 22021052.4 16065383.6 23472141 21668575.6 28395067.1 24061922.1 18602446.4 21957866.2 17563253.3 17269188.7 23053932.1 24563602.8 21877860.7 22739259.9 0 1942779.4 21298245.2 21634308.2 30123021.1 19057931.5 21973529.1 18515773.8 16969027.7 17390159.1 17569327.7 22765682.5 23795099 22102250.2 21718578.8 17859376.7 22713365 19628612.6 22464461.4 31176424.8 20306374.2 21233456.2 22031726 18173655.3 21139843.3 19374884 21246661.1 32903970.3 22011925.8 22588317.4 22384681.5 24917194.7 21766389.9 20784129.9 21166860.5 18317688 32829332.1 26303021.6 17025728.3 22419989.2 19918769.8 20353580.1 16395863.3 21143517.1 19267116.9 23507721.8 23901767 28143081.1 25525958.6 3539264.1 3512624.2 23705940.7 8368172 24672058.5 26815919.5 19687150.8 26591591.3 19123887.1 22788982.7 16381894.6 18085343.6 19357805.4 18146051.6 22066359.1 19468659.8 20416855.3 25846288.7 20680874.1 18602938.5 31339510.8 23543917.2 23152369.6 21450189.5 24006864.3 25830559.2 16054135.9 21567375.7 17244000 26998059.6 21725875.6 20791389.2 22541155 21379473.9 23394719 19989196.3 22452472.3 23804058.9 26633816.9 21840722.4 24012250.9 17202943.2 18550569.4 23403213.4 15454607.7 19639642.3 22007119.2 25039306.3 29548441.8 28668306.8 2750099.6 2501408.7 17298148 16478898.6 20684434 22482408.4 27782091.9 24640000.6 24955022.3 25598456.7 27174064.9 17559354.2 26042869.5 23922259.5 23468739.1 26018829.3 21361670.2 23978492.6 22626958.7 24540786.2 24288680.1 24867855.7 19028104.7 21313128.5 19899153.6 18012418.5 19902745 21322347.4 24943432.2 25430974.4 24831653.7 20560833.6 17429945.3 18514522.7 23938079.4 19471421.2 0 19259047.3 19762426.1 27317970.8 22665016.2 19455601.7 25113220.6 21589136.6 20505723.8 20441428 15244583.3 0 16059290 392.9025_59 C06644 11-Dichloro-2-(dihydroxy-4-chlorophenyl)-2-(4-chlorophenyl)ethylene M+2Na-H Unique NA 392.9025 59 4 392.977_60.3 5878180.3 0 0 0 4276476.9 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 4666595.1 0 0 2948347.4 0 0 0 0 0 3360305.7 3044793.6 0 0 0 0 4572157.6 2889567.9 0 2348767.2 8053591.1 8327959.5 3902670.4 4219811.6 4109059 3999823.7 0 3666770.9 3054737.8 0 4993360.7 0 4095650.4 0 3322981.1 4716684.7 4189190.4 0 5460084.9 0 3484714.2 3949742.8 0 4650586.1 4562898.9 2489007.9 3800201.4 0 2812758.4 4359662.4 3827479.3 0 7302032.3 0 2288698.2 2494861 0 0 0 0 1382192.8 3128685.6 0 1155545.6 0 0 3365861.7 0 1872568.2 0 0 0 4428191.2 0 0 0 4168908.7 3741583.3 3909509.6 4358742.4 3606761.7 0 0 0 4998702.1 0 0 0 0 0 4613204.5 3811647.6 3647656.9 0 0 0 2272680.6 7619024.2 0 0 0 0 5119220.3 1315042.7 0 0 0 0 0 0 1795132 0 0 3711257.7 2172861 5730530.1 1351350.9 2020545.4 1177022.1 1757740.3 4044901.2 0 0 0 803898.9 0 0 4845846.5 1855633.5 0 6580423.7 0 0 0 4979353 0 0 3983380.2 0 0 0 4985238.5 3948961.6 0 0 1555934.4 4771310.9 4360818.1 1899821.3 4651532.6 0 0 0 0 0 0 3676040.7 3337869.1 0 0 0 0 0 4757775.6 0 0 3125515.4 0 0 0 0 4007938.3 4643366.2 5252499.4 2772110 4770448.8 6635339.9 3155143.8 939317.4 2804864.4 0 0 4730244.7 3322217 0 0 3617999.7 0 0 0 0 3540583.4 0 4241109.9 0 0 0 0 0 0 0 0 3638183.1 0 0 0 3320045.2 887383.7 0 1477855.6 0 0 4815125.4 0 0 0 0 392.977_60.3 C11067 MC-3761 M+NH4 Unique NA 392.977 60.3 4 393.062_60.6 0 0 0 0 1373967.7 1661155.1 3533833.8 2197260 1072155.4 2660555.8 1912850.2 2795769.1 3804183.4 2333649.7 1683442.6 1522770.2 1803425.1 1540899.6 686764.2 1615635.7 1710910.4 2552672.7 1946536.2 2572699.9 1141562.3 0 0 1033487.6 7915523.5 1884169.9 2783252.7 1671016.3 604624.5 1444499.1 3854070.7 1299516.8 1473897.7 2825322.7 2394273.7 2253230.5 0 917983.3 2210535.7 588971.3 570325.5 1853755.1 442127.5 1959153.6 0 0 0 0 1005932 0 2453730.2 3245049.5 1048450.4 913900.4 6796725.4 2088624.7 2658143 2514408.3 4363965.2 3321801.1 4922710 1725068.8 846956.5 2869683.4 1841295.7 946572.5 1444868.1 1310473.4 904437.9 895762.2 0 0 1305028.1 2014676.9 1362962.2 867801.7 1374360.5 1063585.1 1820264.8 1434810 1870802.3 1755555.2 847280.1 4327045.7 1251919.5 1307374.2 0 3276229.7 0 1663581 819127 3908446.7 1275955.6 0 0 0 0 0 4676941.6 5411710.1 2649679.2 3432790.8 0 1666381.3 3021308 3626500.7 317032.9 840187.2 4031202.7 2519301 3474419 1024181.2 3392594.5 2186712.2 1188612.9 1472774.7 3003872.6 2297042.1 2656728.5 0 701964.8 1814760.2 0 881636 1546779.7 2636136.4 372806.6 748435.6 1921826.1 1686675.8 172147 1034581.4 3202506.3 0 2633097.7 1051912.2 858162.1 2205984.1 886971.2 351089 2969565.6 351514.5 0 0 0 0 0 0 2097006.2 1901046.2 627469 3519443.6 0 1970120.8 1402077.1 0 1303710.8 1057364.4 1234609.4 3392039.5 1879418.3 1294375.8 0 2154455.2 1179978.3 1092648.9 1175113.2 1746572.6 2869236.1 3293468.5 0 686664.7 679263.3 2502862.1 4513830.4 4322449.8 4010684.7 433477.2 1248398.1 2941591.1 685177.4 0 1486991.2 885515.9 4947188 1069350.1 3143412.8 963333.2 2436408.2 563813.8 3751407 2136888.2 0 0 0 0 0 0 2492024.5 2800969.3 4508399.7 2975962.7 5116782.6 646192.3 1909090.1 0 1850123.4 2059040.9 1793175.9 1271635.5 0 2707066.4 5002721.4 2465499.3 13303.5 1553476.1 1038152.3 3879753.3 0 0 2087599.3 2959553.1 830845.2 1397312.4 2207259.5 2243036.2 3531826.9 0 610986.7 1564100.4 0 0 2024122.7 4381940.1 1948727.5 1997454 1354419.3 2973937.6 2196686.3 0 0 0 0 393.062_60.6 C02273;C04354;C11182 Digalacturonate;Digalacturonic acid;12-beta-D-Glucuronosyl-D-glucuronate;(1-2)-beta-D-Glucuronosyl-D-glucuronate;Prochloraz M+Na;M+Na;M+NH4 Multiple InChIKey=IGSYEZFZPOZFNC-UHFFFAOYNA-N;NA;NA 393.062 60.6 4;4;4 393.0738_68.2 1663935.7 0 0 0 3082204.9 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 363181.9 0 0 2418329.8 0 0 1997232.8 5894066.6 1262034.3 2137168.3 804996.7 0 0 0 0 0 0 3710673 699040.2 5160176 3615897.6 7815590.7 2044223.2 0 0 3153707.1 2253842.9 0 1048661 2011708.3 816306.3 2867895.2 2341587.4 0 819519.4 1221594.5 3286348.7 0 0 1754026.3 3706698.8 2227020.9 2158458.8 2360869.6 3223812 4576938.5 1158987.2 1548735.5 939610.3 401826.8 0 1855831.6 895530.9 0 5118506.1 199021.6 2559787.2 1645792 459820.1 1671225.2 0 0 0 0 0 0 0 4635384.5 0 6547190.9 1370486.6 1908512 0 5779343.9 1854771.6 842346 2978153.6 3224111.4 1646628.8 0 0 766768.9 0 822063.2 0 0 0 812227.3 3299632.2 4950468.1 0 0 5731838.9 1179752.6 0 0 3312313.2 1485164.3 0 0 0 0 2603284.6 1568392.8 922902.2 2327061 3152477.4 2163888.1 0 0 0 0 0 0 0 0 0 1482355.7 0 0 0 0 0 2919636.8 2703123.9 0 0 4367951.8 1489397 4456957.3 1373297.1 0 1247796.7 0 0 0 0 0 5923536.7 2000790.7 4126156.3 0 0 0 0 0 0 0 0 0 0 574791.1 603192.7 0 0 2976936.6 0 0 0 0 0 0 0 0 0 1015383 0 0 1176340.7 5350406.6 0 838697.2 2048608.9 1554523.1 2588339.6 1593748.4 1349191.5 0 4487098.7 0 0 1866501.3 2743043.9 928348.5 3917577.9 0 0 1882714.3 0 0 0 800362.7 6805858.9 0 633577.9 0 0 0 1510637 0 0 0 0 0 0 0 0 0 0 0 393.0738_68.2 - - - - - 393.0738 68.2 4 393.1186_101.7 3055577.7 4524853.9 4337227.6 4304394.5 3101501.4 1584147.7 1933881.6 1705675 2116152.1 2023464.5 1506004.1 1373547.9 2194120.4 1561486.4 2428653.2 1671711.9 1556496.9 2102443.5 3409112.1 2099560.2 2141376.6 2374755.4 1844198.9 1630397.9 1876764.5 2628617.5 2713615 2749388.6 2277616.3 2529702.3 1764318.6 1624925.9 1797750 2112906.7 1589798.6 2173402.8 1370107.6 1961431.7 1350778.7 1617704.5 1752134.6 2377448 1971698.9 3074900.7 2637516.7 3198639 3698596.4 4609847.8 2704872.5 2635954.1 12492271.2 7578199.1 320689.5 1280781.5 1750138.4 1994165.8 1426403.1 1684509.3 2425165.1 2209095.1 4776243.5 2133972.2 4253008.8 1958703.1 4496393.5 2080820.4 2005358.4 2282860.3 3605933.4 3394270.8 1263868.8 2363063.1 1664220.9 3447959 4475042.6 0 2439947.6 3300250.4 1920466 2064198.3 2727155.4 3715988.9 1924940.2 1263771.1 1372349.3 1443077.2 1088926.8 986922.5 1594581.3 4284571.5 4926517.6 934618.6 7788171.7 1664167.2 1316275.1 1124568.2 2817309.6 3175302 3305478.4 5364394.3 4828501.8 2298873.9 2397634.9 1108293.9 2123808.5 3420652.6 2007978 2007021.8 2361367.8 4091584.8 3883986.9 1830191.8 2027828.5 1970259.9 1965325.5 1612282.5 1586392.7 1282963.9 2310313 2162904.2 1166700.4 1215468.4 1234034 3143999.1 1343725.5 1722884.9 2788331.9 5011570.3 1123240.8 1550219.2 2270784.3 1352326.6 3495371.2 1160336.5 1573173.6 7771297.4 818400.9 0 2046386 1632408.9 2979319.7 736410.9 1669506.1 967385.9 1456958.1 7427213.3 5372329 3889955.6 6293875.4 7255266.6 3266793.5 998242 0 705947.2 4260145.2 0 1338081.3 2047978.1 3219971.9 2397733.8 1287511.4 1746736.5 1407475.6 1086996 929783.2 2487002.1 1244543.7 1398259.4 670340.2 1083115.5 1055632.3 4042894.6 1043573.8 4055930 1307705.3 1108697 1847157.9 4659109.2 1003389 1852395 1617461.3 5218244.5 0 3763652.9 4977519.5 4466328.8 3641420.8 1782358.1 1519871.5 1326705.5 4126719.1 2307960.5 1680428.3 3156953.2 544068 4863624.4 4978326.5 4419026.6 5062367.1 6811844.4 4010423 4094380.8 1683271.9 1156289.8 3852109.8 1125857.2 1287527 4071685.8 1563688.8 1681820.1 1819213.3 1534683.8 4319922.4 1615599.6 1743382.5 1249626.2 4092923.3 3819151 3286526.7 1156295.9 4265593.9 1508244.1 4521426.3 1850200.1 1839653.4 6638522.7 2043863.8 2623877.4 1219859.7 3169958.6 957202.9 5591288.7 2046697.6 1056041 0 1082547 859109.1 900730.5 931012.9 3190946.4 1036967.2 680268.5 1235727.4 2784866.2 2840273.8 5324894.2 2089529.8 393.1186_101.7 C06165 Macarpine M+H Unique NA 393.1186 101.7 3 393.2093_32.1 0 5717968.8 2470745.1 3520388.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3025021.7 3021498.2 0 0 0 3300177.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1030752.1 2453916.5 1894698.2 4915069.1 0 2810610.1 1399807.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2738892.8 3131752.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2333609.2 2401260.6 4700544 3902706.8 2605692.9 2824008.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2075198.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1683871.3 0 0 0 3460419.9 7126396.2 7536235.4 5918475.3 5614773.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3183585 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1071245.2 0 0 0 0 0 0 5046862.8 2198003.6 3958470.1 4564530.7 1327201 2108067.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2662417.2 3026153.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2242240.4 2360804.2 3649238.5 0 393.2093_32.1 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 393.2093 32.1 3;3;3;3;3;3;3 393.225_29.4 0 6906675.4 0 0 0 0 1362275.7 0 0 0 8759095.5 0 0 0 0 0 0 0 1432425.4 0 0 0 1433101.6 2998383 0 0 0 0 0 8014951.2 0 0 0 0 0 0 0 0 0 0 4160653.2 0 0 0 0 0 0 0 5866282.9 0 7381497.5 9433035.1 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 8353294.1 0 0 0 0 1499869.3 0 1985958.8 0 0 0 0 0 0 0 7840110.8 4248451.5 0 0 1159908.5 0 0 0 0 0 0 0 0 0 0 4529271.9 0 1774782 4529838.9 0 0 0 3848689.7 0 0 0 0 0 0 3074760.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10571174.5 7943922.2 7111333.3 0 1859697.2 0 9505568.2 0 0 0 0 0 0 0 0 0 0 1140831.1 0 0 0 0 0 0 0 0 5929001.7 0 4094121.2 0 0 1621695.3 0 0 0 0 0 0 0 0 0 0 0 3525943.7 0 0 0 0 0 0 0 7456442 6999574.6 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 2266272.3 0 0 0 0 0 0 0 0 0 0 0 3617916 0 0 0 0 0 0 6934471.7 0 393.225_29.4 C09115;C17013 Isodomedin;Nigakilactone B;Simalikalactone A;Quassin M+H;M+H Multiple NA;NA 393.225 29.4 3;3 393.2463_37.9 0 0 0 0 0 1965048.3 0 0 0 0 7662273.2 5293845 0 0 3212832.5 0 0 0 0 0 0 0 0 4561450.2 0 0 0 0 0 8021317.7 0 0 0 0 0 2796295.4 0 0 0 0 0 0 3463862.5 0 0 4579850.2 0 0 0 0 0 0 0 0 0 2463832.9 0 0 0 6031945.5 0 0 7243239.2 0 0 0 0 0 5357053.2 0 0 0 1992099.5 0 0 0 0 0 0 3910547.5 0 3972554.8 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 1263247.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2913681.1 0 0 0 6339391.4 0 0 0 0 0 0 0 5815098.5 3739730.6 0 0 0 0 0 0 0 0 0 0 4972051.2 0 0 0 9206950.3 0 0 3125300.6 0 0 0 3552431.3 2803224 4449008.5 5227333.9 2449834.2 0 2905848 0 0 0 0 0 5712980 5338220.8 0 0 0 9234493.4 0 1569512.9 3076085 0 0 0 0 0 0 0 3016327.1 4621734 0 7692439.5 0 2912997.9 0 0 0 0 0 0 0 0 4684139.8 0 0 0 3783735.5 0 0 6577057.1 0 0 0 7843640.5 0 0 0 0 4590786.3 0 0 0 0 2311517.8 0 0 0 0 0 0 0 0 393.2463_37.9 - - - - - 393.2463 37.9 4 393.2873_27.5 196718573.8 559843422.5 2160201672 2052543163 226675371.3 301710339.7 341868538.8 320877928.4 206376875.7 226961674.1 295211128.2 329918492 248251408.2 311545452.5 266295429 297424179.4 375986844.2 291891653 262816532.1 315134986.6 263069191.7 239600613.4 312919157 227775779.4 326797933.4 2202121705 2143144176 212345438.5 313560251.8 224239332.8 282376792 454807184.9 333544532.5 756238406.4 277057055 441919904.9 761596906.5 344629790.3 220948243.4 308683219.2 248194200.3 280769284.2 241089874.9 371936872.7 346495682.8 316398815 376909264.4 279998603 2127521408 2155437338 745991420.4 504359225.1 1902858914 1989389875 199494824.8 224331621.5 729023574.8 207091345.5 259469836.8 315084012 268560359 398382790.7 251443939.5 259691960.1 310761893.3 242807601.3 237887576.7 271632935.8 298673860.1 271270115.2 211033439.6 203516258 248897786.4 341089699 2245013952 2127728629 256888887.8 222439485.7 551998852.5 222673387.7 182200930.3 239239458.5 247766516.5 327674862.6 334255708.5 272230572.1 336218092.8 322681967.1 351893445.5 268034112.8 324716390.2 238028091.2 344854540.7 335141501.7 322449278.8 420437101.9 472319766.7 2187962646 2091982076 664996273.7 602627273.3 2108126225 2185332443 231380444.2 190575105.1 211913474.8 478689558.1 277011085.2 324448855.5 935977965.4 421766377.4 268512588.9 304891034.4 381412400.9 749135717 409757930.6 301669879.4 346961097 245792139.6 316196446.7 456990640 723987649.7 347379882.9 2143981776 252915920.9 849523617 203087659.8 315719749.7 227801904.8 247135275.5 385201817.1 227603703.4 276024834 204637556.4 214849335.1 139043774.5 164631447.5 0 187458486.4 177377898.4 331258479.8 257038112.9 294555430.3 436948315.2 268961504.2 460429112.3 2296212921 2253571178 513545866.7 617858209.9 1660442292 2196156072 213735781.3 221928102.5 167110919.9 290013213.5 417923942 330599675.2 227193223.8 462479354.1 224941098.6 235023833.4 438406523.9 211506505.6 291279233.7 330550944.3 383631697.8 251486670.4 194038762.3 277856685.6 335054038.4 485600644.9 224742753.9 1877764592 2339300756 224671045.4 295300879.5 128638586.6 366520808.1 332724540 335317139 1023516896 479447496.8 240459631.3 379219957.2 222787772.8 254781710.4 311104529.2 226933041.6 335738972.5 225257759.2 215046507.5 303578462.8 199223775.6 229098867.6 258318678.3 2335836484 1895833846 833542430.7 529319277.2 1956229297 1923128604 292384948 275959700.4 155978953.8 225351893.7 263449808.6 255714606.7 396977379.2 158259855.8 220074379.5 199245896.9 308916939.5 445675132 162448799.9 929429132.4 210720745.4 162898102.3 299357154.7 250420970.3 190531083.1 271999197.8 2181685166 2125560422 280104284.3 1024807121 801757295.9 301996301.3 170529541.7 186835539.9 163688689.7 249283323 185587870 529828509.1 148288051.9 250418336.6 179561459.1 386658833.3 174638466.5 204010166.9 393254211.1 249398898.1 363941834.1 1988648134 1986266183 863346650.7 873146265.8 393.2873_27.5 C06734;C07629 14-apo-beta-Carotenal;Desogestrel M+2ACN+H;M+2ACN+H Multiple NA;InChIKey=RPLCPCMSCLEKRS-BPIQYHPVSA-N 393.2873 27.5 4;4 393.2976_77.4 557785.3 0 0 0 346266.7 1059888.4 993107.4 1153035.5 861300.7 1995256.9 1857198.7 724146.6 1837715.4 2255268 922808 1346716.2 1433008.8 1431814.8 1619716.6 1968387.7 758534.7 1679831.6 1582322.6 1594604.6 916459.7 0 0 915740.3 2181938 2010587.3 1113884 1504666.5 1831043.1 1295330.7 1136632.4 1063561.6 2245103.7 1214532.9 896378 593512.7 351670.3 618344.9 842948.1 1141091.4 1162035.5 883193.7 987591 1365060.3 0 0 0 0 0 0 1022671.7 838124.9 793086.7 492584.3 1352839.5 1676328.4 1454758.4 0 1847589.3 1679061.3 915518.2 631781.6 974502.7 1137552.2 1348094.9 760591.4 2516865.3 1547298.8 1193639.2 1384091.7 0 0 751394.4 907603 455758.9 1708348.5 1842511.6 952790 867411.5 1852583.8 933330.3 1053436 1673408.2 0 0 813248.3 0 2013242.1 1974009.7 0 484006.6 454008.6 1306547.6 0 0 0 0 0 0 820819.6 430368.1 1341338.8 1421337.2 1044743.1 360383.8 0 799210.6 825037.8 1048849.7 282458.6 0 1425122.2 827907.2 1538606 1074018.8 1842503.7 1902968.3 1248839.2 0 0 1241970.4 1054517.1 1373587.8 1177888.8 1505801.7 0 0 2019054.9 0 2343589.1 1005409.5 1900282 1168931.9 810348.5 1499156.9 1542085.9 1921530.8 663153.7 990708.2 2053734.1 1263848.5 495099.4 0 0 0 0 0 0 490420.7 698390.7 831325.7 1059183.7 778150.6 1718509.9 1491169.1 0 1106953.9 0 1211233.1 1790487.5 1508264.7 1550924.5 1263615.6 1261601 2086509.8 2158391 639852.6 0 1272350.5 0 0 1742425.4 1035380.2 681352.4 1248531.9 724437.7 12431.7 1864186.3 1609221.8 1837371.6 1143415.4 2155969.4 998896.1 1081237.3 828243 1234356.1 1195357.4 1751131.3 581348 1202558.5 1092232.8 1322364.3 0 0 0 0 0 0 0 0 884098 207301.6 739878.6 661851.2 1180001.1 1487460.2 1189244.2 1449518.1 1162350.6 252639.9 1384485.4 0 1308601.5 1748258.4 1046496.1 0 1024337.8 0 0 0 0 0 0 1510270.2 573881.6 0 1680614.4 1969669.3 1178909.8 1235513.7 468061 0 1637309.6 0 1842653.4 929930 0 0 1840614.2 0 0 0 0 393.2976_77.4 C04483 Deoxycholic acid;Deoxycholate;3alpha12alpha-Dihydroxy-5beta-cholanate;3alpha12alpha-Dihydroxy-5beta-cholanic acid M+H Unique InChIKey=KXGVEGMKQFWNSR-LLQZFEROSA-N 393.2976 77.4 1 393.3618_25.5 0 5241759.5 23736009.6 24324352.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20047807.6 23646164.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22349124.5 19545421.5 8240736 0 18884483.2 19497743.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21988515.5 19995128.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21623353 21886578.4 5106431.6 6532521.9 18731637.2 23358074.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22146775.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22148236.7 21430675.7 6529240.2 5418187.2 16219170.1 20352052.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20143724.5 21860465.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24143387.2 25216522.3 8006703.1 5937507.8 21436815.6 19854609.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23534271.2 22557391 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19904972.2 22562799.5 6839963.1 0 393.3618_25.5 - - - - - 393.3618 25.5 4 393.3727_25.7 0 0 0 0 0 2192397.5 0 0 2634865.4 3377469.1 0 0 0 0 1764871.8 0 0 2101858 12734095.7 0 3019245.1 1328270.8 0 0 1741923.7 0 0 0 0 0 0 0 0 0 0 0 0 1530340.5 2532318.9 0 0 0 4363889.8 0 2887605.1 2344685.7 0 2340918.4 0 0 0 0 0 0 0 0 0 0 0 5729067.1 0 0 0 0 0 2615321.3 6424548.1 0 1558586.5 0 0 0 0 0 0 0 0 1319661.5 2115479.2 0 0 246505.8 0 831407.8 4974139 0 0 0 0 0 0 2386833.6 0 0 0 2591466 3342324 0 0 0 0 0 0 0 2395098.3 0 0 0 1957408.8 0 0 0 0 0 0 0 1392789.9 0 0 3729040.2 0 0 0 0 0 0 0 562236.2 0 0 0 2070829.2 0 0 0 0 0 0 2548617.8 0 1310150.1 0 0 0 3841614 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344337.7 0 0 0 0 4933644.9 0 0 0 0 0 0 0 2095624.2 0 0 0 6007881.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3824821 625038.3 0 8986884.4 0 0 0 0 0 2285028.2 0 1278799.9 0 0 0 0 0 0 0 0 0 4484518.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.3727_25.7 - - - - - 393.3727 25.7 4 393.7802_61.4 0 7759233.6 1662597.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3715420.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1919812.7 3547746.5 5757890.2 1861031.8 1821317.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1743538.3 1511339.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1445536.7 1268438.4 5718629.2 4706877.5 2159715.3 1251596.2 0 0 0 0 0 6503962.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1307278.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1950372.2 2144846.9 5926014.5 5179517.9 1913984.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1598534.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1704256.1 1918479.7 4273110.4 4852051.7 3696015.5 1324180.3 0 0 0 0 0 0 0 0 4558135.1 0 0 0 0 0 0 0 0 0 0 0 1444469.1 1741447 0 0 0 0 0 0 0 1555820 0 0 0 0 0 0 0 0 0 0 0 1311199.3 1189036.8 4821925.5 0 393.7802_61.4 - - - - - 393.7802 61.4 4 393.7965_49.3 1342615.9 2154675.3 3853699.2 5402922.5 879771.7 1995617.8 1397718.1 1166031.1 1681759.5 2013573.1 1852757.1 1690743.2 2148518.9 0 2306482.8 2890447.7 1903362.4 1182831.6 1790627.9 2042880.4 1905101.7 1890949.3 1916241.6 1804361.5 1768479.6 7278616.8 2385852.3 1970964 1321650 1043149.3 1068167 2460691.8 1841611.1 1636548.5 0 2774746.4 1392839.1 2996664.1 5605751 0 2034093.4 582093.3 2106683.1 2099583.5 971496.3 1363280.8 1621408.5 2958546.7 5498697.7 2600520.6 0 0 0 0 0 2724214.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 852971.4 0 1067399.4 0 0 0 3826009.7 0 780717.1 0 0 1155113.8 0 4200706.9 0 1192187.3 0 1604643.8 0 2049658.9 0 0 0 0 2504608.1 1713418.5 0 0 0 0 0 2369646.5 0 0 0 0 2681118.9 0 0 0 0 0 0 1574287.3 966916.1 0 3703295.1 0 0 0 0 0 0 0 0 0 4147963 0 0 0 0 0 0 2908156.9 0 0 0 0 0 0 800523.1 0 0 0 0 0 0 0 3445051.7 3330264.8 0 0 0 0 0 0 632401.9 0 0 0 0 3029054.2 0 0 0 0 0 0 0 0 0 0 1632240.8 1739467.6 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 1310850 0 0 0 0 0 0 0 0 0 2466836.9 0 0 0 2739657.6 0 0 0 0 0 0 0 0 2388204.9 0 0 855986 0 1196251.3 393.7965_49.3 - - - - - 393.7965 49.3 4 393.8837_54.3 3059889.6 2776047.3 3000507.9 0 5915093.7 5863703.6 2038760.4 5711995 4846172.2 6121000.1 4047221.6 5384422.1 5475607.9 6311140.5 1948889.8 3463371 4989200.8 6458629.6 3840617.6 5823839.5 3636410.4 6537047.8 3464210.2 3178625.9 3980499 3152262.3 3893769.7 2125851.1 4361322 5212758.9 5963873.6 6494419.7 4202924.9 3514109.6 7400629.5 4589212.4 3237682.6 4597699.6 3851131.5 5009138.8 3207066.4 5693723.5 3387851.1 5005744.3 5009612.3 5546150.5 3465965.6 4212721.7 2757954.7 1990898.5 2470576.3 2721452.1 3303387.3 4034020.2 4924727 4541185.5 5135519 4873949.7 5362728.3 5621810.4 6977241.2 8022739.5 4612529.4 4516038.5 7267460.6 5776151.2 4788938.9 3372847.8 5022796.4 4687342 7645747.7 4326494.7 4340021.8 3818651.5 2748178.4 2149851.2 4546402 5224309.3 1902353.8 5305408.3 4081770 5310073 6353167.3 3927537.4 5102660.7 4770233.8 3856168.1 4709068.5 5089654.5 3098948.8 3099571.9 4066464.1 2546355.9 2631763.5 4169475.5 3444732.3 3838257.1 2584102.5 3418075.4 2138109 2509436 2787046.1 2467925.2 3140789.9 4841699.4 3137989.1 5360554.2 5234188.8 4110604 5769259.4 5862095.4 5916455.7 5647354 4238115.7 5538126.3 4082932.2 3233222.8 4304540.5 5104834.5 3472169 4740360.4 5529730.1 5124018 2963172.8 5904163.8 4641897 8541756.5 4388008.4 4289643.9 5561723.3 3623507.2 3432440.6 5281345.5 6904305.6 4212189 4173291 2833326.2 0 4815401.5 1583345.7 4508698.5 3927286.1 4533239.7 4192099.1 4529690.1 5980045.5 1745463 2386496.3 3047677.9 1649425.7 3062392.8 1099808.3 5192747.5 5576245.1 4924615.1 5407365.8 2616817.7 4339311 3890226.3 4704416.1 5528243.3 5589923.2 3737598.9 3490826.4 5955252.6 5819463.9 3753616.1 4250285.5 5788641.7 3751567.7 3643369.6 4344709.1 4922315.9 2701355.2 1687398.2 3453391.2 4748834 4651252 6676345.9 5188993.6 4656154.3 5173552.8 2543398.3 4306543.7 5055062.6 5912029.4 5207666.4 4286198.8 5682841.8 5794828.2 5066712.6 5288432.6 5680924.6 6007634.4 5125651.7 5270863.3 1366432.8 3249253 1859726 1980164 2731850.2 2768306.9 4364368.8 5621610.1 6553320.6 4676817.1 5853513.6 5650009.7 3299541.5 3733378.3 3806920.6 4346764.4 3705941.5 5561669.5 6003902.3 4065259 5043071.2 4300070.5 3992878.4 5816368 3417427 5806689.5 2333546.2 2621982.5 4749640.5 6748526.9 4633064.3 5038082 3091890 4728247.6 4466020.4 3219997.6 4344388.4 3920984.1 8625511.8 4098379.9 3395054 6025114.9 3742570.2 5234971.1 5431414.5 5254196.4 3762041.9 2811996.8 2783273.6 1772006.4 3200936.8 393.8837_54.3 - - - - - 393.8837 54.3 4 393.8929_54.3 0 0 2901264.6 4066395.3 0 0 3749908.4 0 5256292 0 0 0 0 0 5279264.1 0 5834838 0 0 5460066.7 0 0 0 4564400.5 0 0 3658982.8 3449822.5 0 0 0 0 0 0 0 0 4978788.1 0 5141557.7 0 0 0 0 0 0 0 0 0 2928589 4087097.3 0 0 3617296.9 4704208.5 0 0 0 0 0 0 0 0 0 0 0 0 0 5199391.4 0 0 0 0 0 0 2282639.3 0 0 4284598 5026927.4 0 0 0 0 0 0 0 0 0 0 4287030.9 0 0 4909642 0 0 0 5004223.8 0 3361799.9 0 0 3418164.9 0 0 5453394.9 0 0 0 5859358.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2904712.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4560672 0 0 0 0 0 0 0 0 3830176.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4963289.3 0 0 0 0 6465442.4 0 0 4617918.5 0 3489612.6 0 0 0 0 0 0 5514334.2 0 4057991.5 0 0 0 0 4067976.8 0 0 0 0 0 0 0 0 0 0 0 0 0 2112910.6 0 0 0 0 0 0 5086715.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4917695.5 0 0 0 0 0 0 0 0 0 0 0 0 0 4256044.9 0 0 0 0 393.8929_54.3 - - - - - 393.8929 54.3 4 394.0701_68.9 0 0 0 0 3017343.9 0 0 1155082.1 0 0 1574234.1 786426.5 587435.1 478373.2 0 389938.3 1934163.9 2786497.4 965658.2 0 0 0 0 1683945.2 0 806920.2 598363.2 1008655.5 0 1194052.4 2513517.2 863319 0 662488.1 892577.4 982708.5 0 0 0 392971.5 0 0 0 0 0 0 0 0 0 386591.6 0 0 0 1005577 0 0 0 0 1281700.1 976558.9 946445.9 4850180.8 1301184.1 1803723.4 912785.5 0 0 1944510.5 782430.9 591550.2 1222399.4 545558.7 0 0 0 1273660.2 742661.2 0 669857.9 450024.8 0 1444449.1 0 0 1067262 0 0 1067075.3 0 854940.7 1321080.7 768443.3 0 0 0 783643.3 0 0 751888.2 0 0 736291.7 754544.4 665244.1 806374.2 1384372.4 0 0 0 0 0 1226276.4 372850.2 1631680.4 1396436.2 0 1080624 4970183.8 1278417.1 0 1618750.9 1746298.6 753289.9 642510.1 0 0 0 1160860.2 1694254.3 522908.4 350076.9 1240948.3 543472.9 775787.3 0 1961328.4 1368935.9 0 0 0 1253606.1 0 1328996.4 0 875129.8 1032788.2 949720.5 0 0 0 676241.3 0 1324930.1 945465.8 1181016.1 0 0 2437262.6 1056955.1 0 0 1163285.4 1090015.2 0 0 394742.6 0 0 607113.7 607548.1 226478.4 0 0 411264 193007.6 1390608.9 1571263.1 1021346.5 0 0 0 0 0 0 2557089 857603.6 935349.5 672658.6 2766972 0 0 1391902.6 0 2830128.1 0 569516.5 753885.7 818158.3 0 0 1043473.8 890244.7 374779.1 1094923.8 967718.5 795272 2380833.6 0 450518.9 1599229.3 0 172808.5 0 726810.3 2220669 766560.1 0 2241055.4 0 0 651012.9 875119.2 1511925.2 796764.3 623395.6 0 1650264.4 1925781.7 87861.6 3249401.8 1156297.1 0 0 0 0 0 0 1667634.7 1377125.3 0 0 0 1414648.8 366899 348480.2 0 0 394.0701_68.9 C05247;C08727 10-Hydroxydihydrosanguinarine;Petunidin;Petunidin chloride M+2Na-H;M+ACN+H Multiple NA;InChIKey=QULMBDNPZCFSPR-UHFFFAOYSA-N 394.0701 68.9 4;4 394.1518_60.1 19250715.2 0 9009589.3 11746459.5 16650721.6 11079598.2 6156190.9 6359264.8 9471835.1 11668308.1 6652673.2 6577954.9 12018606.7 10671779.2 8229597.8 8728280.7 16036619.1 10141110 11703006.4 9901896 7928484.4 9693588.9 8060619.1 11438008.5 11642160.9 2741543.2 4085393.8 6413983.8 11107599 11174326.3 11711585.9 10523599.9 12649595.9 7626510.3 9616041.4 8936157.9 14178096.9 10527965.9 6357807.3 15394636.1 20615786 10963887.7 13065494.1 18393518.9 16439211.7 14035634.4 22479662.5 22396220.1 4578682.8 3879170.3 12099930.8 1637690.8 10904149.3 12549673.7 12629142.5 14726973.9 10313094.3 12472481.6 9855139.9 7986569 12884459.6 8551270.1 8988793.9 5795695.4 8418785.6 19224573.2 13917369.5 12274734.7 15683684.9 15366722.3 19634668.4 13534934.6 13543510.9 14403387.3 3819740.6 1678059.4 11378776.5 11714089.2 14370355.6 14132001.5 14668610.5 8381534.2 20812520.6 9352153.4 11082163.9 9267075.2 17228852.4 10152092.4 13826502.8 8254546.8 7123868.2 13752908.6 8762083.2 10549704.6 17230273.5 15391590.3 12742143.2 3927802.2 6833012.3 1131230.3 2311916.2 4757975.3 5530705.2 1908482 16287713.6 13720065.3 13287936.3 12572842.2 15261245.2 15340286.4 9706344.5 9385773 10200606.2 8601522.9 16350565.9 14731099.4 15911616.2 6506623.9 9975961.6 12007046.3 9520635.4 14327652.1 15744787.9 7045772 16437048.3 12693171.3 15137845.5 8387452.9 6591956 11796799.4 10888738 15421266.9 15957740 17309695 15670003.5 9409164.9 8687965.9 20173876.8 7964469.8 19856707.1 14663750.8 12946104.1 12239559.4 11939637.2 15399443 8237841.8 7830400.7 3828345.2 2502550.9 6175434.4 12031618.2 2887705.9 8056348.8 5562929.4 10567361.4 2113429.2 13285662.5 3931206.3 14365765.9 16000625.7 14360995.3 13898506.6 12185369.6 12976453.6 15750810.1 15477248.8 17025154.3 13015281 3927032.3 9671345.8 9197336.8 13090636.2 9156087.8 4395043 1623669 14927645.3 17708550.8 10674846.8 9264956.2 14545561.7 20043814 11366026.4 10666983.4 15992321 9401291.7 14220610 9776449.2 15180161 10272785.1 14994896.7 15100603.3 12409787.9 16154725.2 12975064.6 14575205.6 10405878.9 8581410.2 4704575.3 2909094.3 2339905.7 5346361.3 3360885.9 13484349.5 8338754.3 11983960.4 8171473.6 6436230.7 9369639 8171910.3 16022473.6 18474009.6 10045902.4 13732828.2 12887653.5 18423414 10251484.1 15109553.5 7799674.9 16682850 13870443 16621033.8 12294301.6 7734115.3 5896490.1 15415170 16706379.8 9561580.2 5970351.4 9843479 14434989.4 10906349.4 9252836.3 11661426.3 13369697.3 0 16399560.6 12783477.9 6100117.9 15581146.5 17744486.8 10150558.5 15723865.2 12093249 3152045.6 2437685.5 0 16193949.3 394.1518_60.1 C04050;C07899;C09360;C14568;C15038;C15073;C17533;C20171 4-Hydroxyaminoquinoline N-oxide;Pemoline;Berberastine;Bromobutide;Sumiherb;2-Bromo-33-dimethyl-N-(1-methyl-1-phenylethyl)butanamide;(RS)-2-Bromo-N-(alphaalpha-dimethylbenzyl)-33-dimethylbutyramide;Oxidized Oplophorus luciferin;Coelenteramide;17alpha-Chloroethynylestradiol;21-Chloro-19-nor-17alpha-pregna-135(10)-trien-20-yne-317-diol;Gambirtannine;Icilin;AG 3-5 2M+ACN+H;2M+ACN+H;M+ACN+H;M+2ACN+H;M+H-H2O;M+ACN+Na;M+ACN+Na;M+2ACN+H Multiple NA;NA;NA;NA;NA;NA;NA;NA 394.1518 60.1 4;4;4;4;4;4;4;4 394.1786_81 6802112.9 0 1180392.4 0 1169684.4 0 0 0 0 0 0 0 0 0 0 0 0 0 1004103.4 0 0 0 0 0 0 898249.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 753603.9 0 763630.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3537412.2 0 0 0 0 0 889240.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 629458.5 0 0 0 0 0 926295 0 828748.1 2178758.3 0 727047.9 444688.3 0 0 0 565621.8 0 0 0 0 0 0 0 0 0 896327.5 0 0 0 0 0 0 0 0 0 5975312.5 557414.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1785796.4 1213900.4 884333.5 0 0 0 0 0 0 0 0 0 0 0 8442328.4 0 1124022.6 0 0 0 0 1238874.6 0 1174436.2 0 0 1174110.6 639326.1 0 0 0 1127749.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1338512.7 1376436.4 947675.5 1219330.5 0 1267153.8 0 0 0 0 0 0 1281995.1 0 0 1218776.2 0 1350577.1 0 0 0 598722.5 0 0 0 0 1614146 0 0 0 1753047.6 1820787.7 0 0 0 0 0 0 0 0 0 1216683.2 0 0 0 0 0 1434976.3 1056347.4 0 0 394.1786_81 C07014;C09322;C09398;C10629;C20167;C20605 Fluvastatin;Actinodaphnine;Actinodaphine;Cularicine;Acronidine;7-Benzylidenenaltrexone;BNTX;12alpha13alpha-Dihydroxyfumitremorgin C;1213-Dihydroxyfumitremorgin C M+H-H2O;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+H-2H2O;M+H-H2O Multiple InChIKey=FJLGEFLZQAZZCD-JUFISIKESA-N;NA;NA;NA;NA;NA 394.1786 81 4;4;4;4;4;4 394.2584_26.6 0 22029160.5 14578277.5 15304343.2 0 0 0 4417100.3 0 0 48074610.9 0 0 0 0 0 0 0 12441106.2 0 0 0 0 18039095.3 0 14555116.3 14212639.1 7365140.1 0 45813015.8 0 0 18927087.3 0 0 17547540.1 17470360.7 0 0 0 0 0 0 0 0 0 0 4225492.2 14194199.6 12952157 23892333.9 28296903.6 15124783.8 14569272 0 0 0 0 0 0 0 10911149.3 0 0 0 0 0 0 0 0 11751548.3 0 0 0 15363095.8 16208070.4 0 0 0 0 4063387.8 0 0 0 0 0 0 0 0 0 0 5034872.2 0 0 0 0 0 17330558 13890740.8 31167918.7 27708707.5 12314769.1 10605857.2 0 0 0 0 0 0 0 0 0 0 0 30927337.2 0 14570924 25826639.8 0 0 0 26335047.2 0 10436439.5 0 0 0 0 14446757.7 0 0 0 0 0 0 1019864.1 0 0 0 0 0 0 0 0 0 0 10904880.2 10277672.4 25492753.9 32659175.7 16503238.5 13995288.9 0 19530309.3 0 0 0 0 0 0 0 0 11183325.7 0 37763160.2 0 0 0 18443610.3 0 0 0 0 16040282 15004013.4 18610740.7 16665352 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13745882.1 14703335.9 30444341.7 29416866.2 11917572 11867734.1 0 0 0 0 0 0 0 11471457.1 0 0 0 0 0 0 0 0 0 0 0 0 14121686.8 11382429.3 0 0 37608599.1 0 0 0 0 0 0 0 0 0 0 0 24280784.1 0 0 0 0 14610699.4 12807434.6 28611210.4 0 394.2584_26.6 C11056 Spinosyn D;Spinosad factor D M+ACN+2H Unique NA 394.2584 26.6 4 394.2831_27 0 0 0 0 0 0 1597797.2 0 0 0 0 0 0 979281.2 0 428435.8 0 0 0 664407.8 0 0 0 0 0 0 0 0 2428322.4 0 1810437.3 0 0 3736168 800831.2 0 0 0 0 0 1888242.3 0 0 0 0 0 0 2100296.5 0 0 0 0 0 0 0 0 3534245.2 0 0 1354992.9 1200042.7 2216784.4 0 0 1328736 0 0 2603221.7 0 0 0 0 91864.4 0 0 0 0 301535.5 2616551.8 0 0 920380 0 2019006.9 1752472.7 734187.3 915361.7 1546912.7 2537514 257859.1 0 1815522.5 0 1335918.5 0 1831826.2 2562648.7 0 0 0 0 0 0 1158766.8 0 0 1738757.7 1701167.8 1278356.4 4178912.5 1971556.1 2210208.7 0 1763619.1 0 0 2488511.9 0 0 0 0 0 760692.6 0 0 2712179.8 915053.6 0 0 1006217.9 2006217.6 2650444.9 0 0 1034382 0 0 0 0 0 1186684.1 363754.7 1184108.8 0 590813.5 2486824.5 0 0 0 0 0 0 0 0 0 0 1485860.8 1504616.3 0 1659374.8 4580808.6 758135.7 1466751.1 0 0 0 0 0 0 1265578.8 1304648.3 2171994.1 523948.5 0 0 0 0 0 0 1260958.6 0 3567721 1825131.6 843260.8 0 0 623122.8 1473141.5 468694.7 1713741 0 0 0 0 0 0 0 0 0 0 0 0 972123.4 1186566.3 498724.6 0 0 0 1694225.3 0 811463 0 980268.5 1516213 0 3762401.5 0 0 1439373.4 682109.6 0 1749918.9 0 0 1796950.7 2831959.6 0 1993310.4 499260.1 2186993.6 0 0 0 3308386.1 0 1709318.4 721839.3 1836264.1 0 629893.9 1433451.9 1052347.7 1190847.3 0 0 0 4439419.5 394.2831_27 C12023 Undecylprodigiosin;2-((3-Methoxy-5-(1H-pyrrol-2-yl)-2H-pyrrol-2-ylidene)methyl)-5-undecyl-1H-pyrrole M+H Unique NA 394.2831 27 3 394.2937_26.7 37919963.6 52072482.5 227185135.2 219025025.4 54680774 70324398.4 78184478.5 75483430.8 45081187.2 51672881.3 65738624.7 76219074.6 52663286.7 69587615.5 60371044.9 66814026.1 85371588.3 64715189.9 60699408.2 70556301 59738809.3 55142678.6 70415528.6 48402213.1 73466608.7 233881052.5 230175821.4 48775016.6 73326881.4 48501523.4 63915532.2 104516107.9 76938381.4 178995571.8 61279257.3 100668128.3 0 72506661.1 48102427 71863768.4 55760467.2 64641256.3 53718178 84090576.8 79819096.1 76391873.3 86508629.1 62206725.6 224884867.8 230074812.8 111844772.6 58250310.8 202431564.2 212597295.8 48077640.8 50265019.1 170418916.1 49934026.1 59052466.1 70436817.5 62698903.4 95249818.3 54931020.4 60175727.9 71108602.8 57053464.4 55045550.8 61040330.2 66838532.8 61152169 45139283.7 44983279.6 56590864.4 79256260.2 239092685.9 221792918.9 58437762.4 51334511.8 123440804.7 48182078.1 41759538.5 54641326.2 59870553.6 74251734.2 78646397.4 63009744.5 80413125.3 72368068.6 81519868.8 61962852.3 71698214.7 53879871 79967422.8 78030609 0 98700322.6 108589334.2 228023598.2 222466851.4 67382430.7 66756297.7 213833903.5 216201506.1 54009815.5 51421003.1 53193479 112037418.1 63801610.1 75287809.2 0 95980542.1 66431159.3 75880604.5 88473870.8 168492229 95531254.8 73613845.4 80126151.4 61520919.3 75699870.1 105611092.9 158501399 79529162.2 208853570 58463877.3 194128947.7 34539112.2 74194586 53393272.8 59763454.3 87567997.5 57409844.4 70257728.5 49389875.8 49035038 40506819 38159308 12946236.6 44722058.2 41024874.2 84322632.4 64989258.6 68459544.2 101099925.8 74762908.2 100904565.6 231673261.2 230890708.6 50263986.2 59514752.8 170666396.8 217035564.4 51568399.6 51114099.3 40079494.5 65589708.7 92131776.3 73231248 47471798.5 106477690.2 53699146.8 53763552.4 98633778.8 46717169.8 77738015 86655399.1 88152061.7 56523017.6 40472118.1 61577498.2 74204118.1 107938760.9 51153105.4 187581291.4 233003722.1 50404912.6 64240110.2 31997370.1 87701170 77319571.1 71934618 242589442 107087198 53022097.9 86427613.4 51507926.2 71513591.5 68805380 51688487.5 75518624.2 51390192.4 47997045 68051019.2 43505681.4 61255404 55218668.4 235056786.6 191665129.6 148254206.6 63060573.7 187689676.3 182579079.5 69848908.3 65095034.3 42429414.9 58737261.4 63871368.5 61149319.5 99562293.1 44107044.2 54903386 51519143.9 76968494.5 100323407.4 41459678.7 0 85926058 44641894.5 70860758.6 59309178.5 47108110.1 66942995.4 213518907.7 204540651.2 66584042.1 224136800.4 174130704.1 71567329.8 44079275.5 47287964 46962108.4 59204658.5 47915860.9 118609937.7 29032539.1 60615127.3 47368148.3 89364411.4 42492004.1 51350254.4 90112154.9 61451661.1 84614309.4 187247014 194391610.8 172782454.5 189768254 394.2937_26.7 C15157;C15346 3-Acetyl-5alpha-androstane-3beta17beta-diol 3-acetate;5alpha-Androstane-3beta17beta-diol diacetate;3beta17beta-Diacetoxy-5alpha-androstane M+NH4;M+NH4 Multiple NA;NA 394.2937 26.7 4;4 394.3315_25.9 0 0 0 0 87838.7 6029859.2 0 0 3228667.3 4935034.4 0 0 2607656 0 0 0 0 0 6448261.9 0 0 5443319.3 4741156 0 0 0 0 4720084.2 4617077.1 0 874217.7 560268 0 0 743502.1 0 0 0 3308366.1 7909139.7 0 1092626.2 2663737.6 0 3752731.9 5267811.3 0 0 0 0 0 0 0 0 2321477.3 3787884.3 0 0 6158666.2 0 0 4367070.8 2238147.8 1699023.8 0 2266018.6 616360.5 0 5522983.4 2145728.5 3007634.3 0 0 6238778.8 0 0 0 0 0 5883838.3 0 5125683.2 3878537.4 0 0 2110252 0 4028984 0 0 1729762.8 0 2165976.9 4649493.6 0 0 0 0 0 0 0 0 0 505262.3 0 0 0 0 0 0 1330496.6 2667869 2126814.4 1526268.2 0 1139055.7 2424714.9 0 0 0 0 0 1335137.6 0 0 0 4819987.5 0 0 0 0 6781210.9 4205981.1 5756938.9 3407807 2522199.3 0 0 0 0 0 0 0 0 0 5021619.3 0 0 0 0 0 0 2126736.5 0 0 0 0 2040846.6 0 0 3276846.9 0 0 0 0 11322053.3 0 3015816.4 0 0 1738578.1 0 0 0 0 0 0 0 3661962.8 0 0 0 0 0 0 3612901.2 0 1923938.1 0 2643070.1 1773722.4 0 4759139.3 0 0 0 0 0 0 0 0 0 0 0 6055897.3 0 0 0 0 0 0 0 0 0 1228978.8 0 5335553.9 1334599.2 0 6620788.8 0 0 0 0 0 7216767.7 0 0 2550833.9 2840631.7 0 3486204.9 0 0 0 0 1420772.7 8195521.1 0 0 0 0 0 0 0 0 0 394.3315_25.9 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+NH4;M+NH4 Multiple InChIKey=SMEROWZSTRWXGI-YPLGJCPNSA-N;InChIKey=SMEROWZSTRWXGI-WFVDQZAMSA-N 394.3315 25.9 4;4 394.3473_18.9 0 0 1253826.7 0 2860364 3719072.8 10524259.2 5517511.7 5781088.1 1362781.5 38556614.9 5837378.2 3300463.1 30238809.4 3170934.9 3322324.9 50650556 12696052.1 0 6768614.7 1941482.1 8501719.1 13016389.8 3015123.8 984837 1356260.7 1269820.6 6422120 4956354.4 0 1646967.9 2823955.5 5797461.5 117911167.7 3372967.2 5212635.1 160863262 1634348 1492917.7 11028627.2 1653858.5 1610772.4 6527318 1478586.5 0 5779631.6 2790237.5 6441117.3 101487483.2 1443885.2 1254686.2 0 0 0 1062991.5 5595375.4 185451749.5 3637582.5 1029055.7 1890052 1118471.6 1016022.1 8727436 546846.1 1261110.1 0 336331.9 0 5141233.3 0 4728208.5 0 0 4726658.6 78226649.1 0 0 0 47189475.5 5350566.1 0 2365958.5 6794315.6 56604307.4 2394002.2 17918.8 51074121.3 3845811.9 0 0 0 0 34266023.9 28246944 26317464 34652858.5 1786137.6 77802774.4 0 0 0 0 0 0 0 0 0 0 0 126802687.5 1570224.4 2891820 0 27138965.4 97040734.1 362740 3972417.2 0 0 3015329.8 31462188.1 97147280.9 39340.2 88216507.8 200841.8 115127144.5 0 21859946.3 0 1044102.7 0 3379844.8 1638036.9 2917779.4 2265349.5 988819.8 0 0 870277.1 0 0 4510465.2 32004821.3 48071562.6 1588514.9 33084513.5 0 0 0 1453598.4 1191657.8 1542529.3 1827577.4 3034134 1082959.9 0 1122539.9 3501931.4 1691029.7 3598029.7 7815418.6 5051750.8 42234658.7 1573234.8 0 5958023.2 4342279.5 3728214.5 1526713.4 2550662.5 1211943.2 82454680.2 6633966.7 49404711.5 1601409.3 0 0 1151419.1 5426562.3 1599201.1 4468047.5 171718849.3 41083929.6 8542751.9 6315600.9 5998410.9 0 4825511.5 4046127.6 4650684.6 2174823.5 1571839.8 6373980.4 6670426.6 13064421.8 3771927.4 114778279 1874535.6 1301050.6 1441273.9 0 1322326.9 6497651.9 0 6850964.4 7411306.9 6961588 1294199.7 0 0 2744794.2 1539073.1 6687406 41578495.9 1961840.2 174358879.6 5778949.7 1472055.4 58600325.7 8116938.6 1814230.5 4172688.4 1308882.4 0 1315535.2 5606841.5 75559907.7 3621727.5 2307491.6 2345099.3 1451300.6 6732195.3 1188658.3 101857395.2 1131779.9 18058014.8 1645948.7 0 0 1194449 3688608.8 0 39460740.9 1347203.8 1234546.4 0 0 394.3473_18.9 C19659 5alpha-Cholane;Allocholane M+ACN+Na Unique NA 394.3473 18.9 4 394.648_55.6 6008076 18989314.4 7532724.2 5876552.9 0 1494541.6 0 0 1496190.9 1434721.6 0 0 0 0 0 0 1794627.7 1998170 0 1748587.8 0 1610983.3 0 875619.8 781466.3 5961043.1 4782211.4 0 19093289.3 1321652.3 0 0 0 0 6166567.8 0 0 0 816917.3 0 0 0 0 0 0 1992944.3 1244752 0 5877129 7485743.9 11889668.4 21296653.3 7358475.6 9450127.3 1286244 0 2236797.4 1472099.3 2517466.4 2847314.4 2735803.8 4488948.4 2550321.9 1615477.1 0 2440388.6 1649384.4 5200964.1 0 2665633.5 2252273 3268628.1 2297202.9 2186304.3 8665999.3 12303527 2196745.5 3905473.1 2254832.6 3128355.7 987666.8 3221524.1 1671863.1 1571006.7 2068358.6 1940264.3 26294445.2 0 3772722.9 3931849.1 3388459.3 0 2774851.4 4186200.1 2778371.4 2362484.6 2486400.6 6739176.9 8534584.2 13243629 16978810.1 6347603 11775243 4108587.9 2244584.1 2758094.1 4956994.4 0 3501185.1 1877977.1 4379437.7 1558251.9 3737057 2061253 3058415.4 0 1018948.6 3680164.2 0 947071.1 1998876.9 6136653.3 2776002.3 7575548 859236 1988117.5 6861057.8 1465732.4 1931642 1741571.1 989231.6 0 2229633.7 2416937.4 0 1495370.1 0 0 1805981.5 0 1901504.6 2909388.6 4698661.3 9660644.6 0 2880786.4 10381711.8 7692461.5 27933814.7 12226465.7 8466710.5 12082587.5 0 0 3674023.2 0 0 0 0 0 0 0 0 0 870218.1 2126166.8 0 0 0 2211250 0 0 3088712.9 8644172.9 11122309.8 1653056.2 3486492.4 1728255.5 0 3039915.7 0 1781873.4 0 1990213.2 0 0 1358052.4 0 890367.5 0 0 5307976.2 0 0 0 916737.7 11037135.4 7270890.8 22299335 19758467.4 7957255.6 7729065.5 2883971 3814094.2 11018353.7 1521337.6 21925154.7 1556425.6 8900841.5 2037586.1 0 1981518.7 0 3114934 3283109.5 2038887.6 0 2047921.5 0 3209143.8 809124 3000083.8 6361100.2 7588937.7 0 0 2006117.5 0 849467.7 0 985634.1 1100025.3 2418084.4 0 0 1102993 8201569.3 10349181.1 0 1840103.4 1030265.4 1216855.8 844476.6 10666350.2 6764599.1 14613364.3 775028 394.648_55.6 - - - - - 394.648 55.6 4 394.7027_55.6 0 6892818.1 5034244.9 5354426.9 3414442.5 3894454.6 3407371.7 4666635.4 3102188.3 2952109.9 4179218.2 3185714.8 3013697.1 4034106.4 3178084.8 3351107.1 3182551.6 2749303.9 2972786.6 3827080.1 4016527.1 3137987.8 3539902.5 3492903.9 3455838.2 5283060.9 4833556 5735026.8 2950166.5 4229057.2 3950968.6 4804943.3 3297953.9 3796488 7339515.8 4894907.4 4056588.4 4467942.9 3450789.6 5733074.6 4315719.8 3090419.8 3783556.5 4297820 2283791.7 3115778.8 1849455.2 3778969.7 4546370.2 4857791.4 5464585.4 6047682.6 5276649.8 5678742.4 3062686.1 4012100.8 3709912.1 3332605.6 3573280.7 3154507.9 4839334.8 4631091.3 4769573.9 0 4043402.8 6289564.8 3485261 3802492.4 4612330.1 3896941.4 4541791.6 2927807.9 2201288.6 3501123.3 4984298.1 0 0 3400371.2 3244569.9 4279647.3 3399647.9 3860817.2 8742077 2762518 2783196.9 3409055.4 4005514.2 4093911 3649194.3 4470934.3 4594346.9 3744422.5 3416242.9 3955714.1 2900268.7 2692062.5 3655729.2 4203899 4319846.9 4668277.3 5180743.3 4510383.8 0 4457313.6 3589366.9 3334050.1 4465084.9 3855003 3368849.6 3969772 4103732.9 0 3669418.9 3263755.6 4968749.6 4573371.5 2478663.8 3140490 3247703.6 3345997.7 3511185.6 4655565 3137771.4 4640513.2 3273917.7 3445347.5 9018485.2 2605675.6 2212303.8 2800237.2 3759215.5 4375463.5 3899944.9 4056858.4 3702421.4 3947669.7 4226725.9 0 3780440.8 3419653.3 3658926 3053677.3 3737897.9 3517410.4 5212950.3 5787072.2 0 4656077.2 6255190.3 6967639.6 7168479.2 3438362.3 3917490.9 3748997.1 6963260.5 3627845.6 3466409.8 3448860.3 3517468 3615915.6 3843655.6 2624338.9 3765315.9 3130135.7 5000246.9 5709932.5 4100641.1 0 4474890.1 2978647.6 4030697 3596439.6 4158502.6 4659198.8 3398805 5166695.5 2395425.8 3888055.6 0 4590976.1 3688995.4 4232225.9 3626344.9 3689576.7 5173874.3 4289663.1 3045657.9 3829391 3075470.6 3235452.3 3257851.8 3061855.7 2911629.1 2898821.1 4036134.6 2960206.2 0 5608223.8 0 0 4138008.9 5788170.4 3529854.4 3740222.9 5086923.3 0 3566832.6 4333093.3 0 0 4462113.4 3095279.9 4405298.3 5533413.7 2910769.1 4534499.4 5316451 3046484.1 2555630.9 4962217.8 3197084.4 4347434.1 4874248.7 3981655.4 4030817.7 4906526 4295530.2 5115568.6 3083753.9 1790816.9 3658056.7 3604879.7 3704846.8 3554474.1 0 1969766.6 1453846.1 5531146.8 3462307.5 3684496.1 2424680.6 4750714.8 2941433.4 0 4646239.3 5326470.3 0 394.7027_55.6 C19396 Dibromoacetonitrile 2M+H Unique NA 394.7027 55.6 4 394.7914_55.8 16441103.3 14088734.4 13836104.6 14943948.1 20315728.6 20929899.4 19434889.1 19261219.7 19591824.3 19210865.7 18258579.3 18985403.1 18759489.8 20232748.6 18072605.8 19632843.5 20132165.7 19481671.4 18813070.9 18950678 19427176.1 20871486.1 20477899.1 18519078.5 20295628 15313148.5 15056662.5 16409309.5 20147393.9 21404858.1 19275282.6 20889332.7 19157473.2 19714319.3 19997700.5 19510622.7 18896881.7 19255726.9 18738536.1 19685000 20310947.9 21453798.1 20241734.3 20015949.5 19546450.6 19886911.8 18645221.1 19090694.3 14387783.6 15022725.9 13652791 14062042.2 15514292.3 15464644.4 18665300.1 19790736.2 20068906.1 19286012.2 21145077.7 18188807.9 19557219.9 17598463.4 18807526.9 19075358.2 18445158.7 18993274.8 20298786.2 18874495.5 19843942.2 18135563.6 18373672.2 19175909.7 19592534 20000651.7 15372382 15104190.2 21246870.6 18447632.8 19497717.9 18862520.8 19552519.1 18812840.5 21141769.2 20060188.8 19936218.7 19641384.1 18827938.1 19750397.8 18895253.5 18521868.4 20621521.3 20017876.1 16821803.4 23277820.4 20573385.1 19653262.9 18637738.6 14269810.6 14688623 14177717.8 14524869.2 14421064.7 14905517.5 21120462 18516740.8 18668674.4 18914587.6 18498299.1 20401124.5 18988047.1 18960704.3 19938972.7 18107743.8 18268799.7 19415473.7 20138355.6 19504582.6 19477315.9 19567054.1 20182619.4 19612942.6 19140500.5 21891602.1 15266028 19391587.4 18750742.8 25267732.9 19848007.5 19387202.7 19728187.7 19419595 18918434.5 19617027.1 18980872 18505379 18856730.5 19285148.2 0 20191235 18903128.2 18602790.1 19385814 19219818.3 19912533.2 19344889.4 18915349.5 14327554.6 15215482.3 14427217.2 16193314.8 15499965.1 9749544.7 18564014.4 19325960.9 15348065.6 20603837.9 19439994.8 18363214.1 17410997.5 20466203.9 19932674 20070026.4 20367265.1 18653436.4 19588900.3 20006284.6 20049096.2 19642113.7 19606707.1 20519932.4 19994703.5 18654857.9 19590002.2 15794851.4 16287056.7 16842726.9 19492630.2 19385464.6 20181449.8 20452318 18104902.6 19519472 18365339.3 19993214.3 18938732.6 19445857.6 19788064.8 18804573.1 18672181.5 19856925.8 20329459.8 19487090.5 17936951.7 19286839.8 20214487.7 21007494.3 16641539.1 16643969 13039761.6 15397128.1 15963523.4 16297178.9 19224816.1 20662240 19363829.3 19473162.6 19613154.8 18699037.2 20293352.6 19554195.8 19206446.9 20025672.7 19979395.2 19531835.4 19416526.3 20972288.6 18956300.4 19338954.6 18884902.9 18884795 21347628.6 19325044.4 16038612.2 16585051.4 18812270.4 19467072.6 19857238.2 19072787.3 18729831.1 18398415.3 18986355.6 17741195.7 19328129.7 19657066.7 0 19194763.2 19784414.2 19403042.8 19468517.4 20201146.3 19439282.8 21131626.4 19590243.7 16699333.6 16072004.7 8001677 19859736.5 394.7914_55.8 C19149 TCA-ethadyl M+2Na-H Unique NA 394.7914 55.8 4 394.8997_58.9 10617244.6 6609447 19618647.4 20937215.5 13836566.4 18846041.1 24977045.8 24770094.4 23646262.1 18047445.2 26576416.4 23346522.2 16041791 20577915.1 24354116.9 19812794.6 20309566.4 19170506.6 21695232.8 20517255.6 19689309.4 23135080.3 21996843.5 22331016.8 19967205 22629665.8 23661645.3 30550542.8 20994396.7 18228085.3 20999630 19777831.5 22517027.4 21045087.3 22615172.2 23078564.7 19872280.8 21195048.9 26490545.3 16108152.4 11897807.5 19436364.1 18055419 14660690.1 15101081.3 20789220.4 12195435.4 11960296 20517154.8 18727199.5 3430678.6 1557860.4 23085172.9 23303882.3 19511552.7 15340250.5 21150950 18795570.1 17978285.3 23068742.6 19406037.8 22055765.2 23850396.7 22343345 23253638.4 22050917.3 17930528.5 24692120.2 15450948.6 18051654.6 17694774.6 21540386.4 16387151.7 15606828 21848916 22002439.5 18115877.1 23293603.5 17677778.6 19578530.9 19660177.1 23156427.5 20983058.3 23392390 21161755.3 22493789 16789752.3 18428730 20591879.9 25285987.8 25138029.1 16280979.1 23052252.1 18572350.9 16925920.3 22254796.4 18418025.8 17152342.7 17126645.9 51970.8 1954719.7 19718354 19256013.2 27084427.9 16756938.7 21804124.8 17833966.8 16048089.8 16005655.4 16457417.7 20995618.6 22511681.5 21871680.4 20322582.1 18392753.9 16383977.7 19508439.3 21759078.8 23243838.3 16908288.9 20172147.1 21899724.2 17259845.7 17744774.8 18846842.6 15330962.7 31144208.8 22041308 22462986.7 22234048.3 24023850.4 18650391.4 19709607.4 20666193.4 16917106.1 23963709.9 24691439.9 0 21503422.3 15301725.4 20337744.6 15603368.3 20649404.5 18570033.2 21136485.4 23194254.2 25524099.1 25339313.1 3368671.5 4227075.1 22336387 8129337.7 22832978.3 24485743.6 18452031.6 25297361.1 17913843.1 21939041.3 16074648.4 17049014.9 17951880 16400815 18772303.9 18144764.4 19385585.2 24938993.3 17310734.9 17715517.3 29374837.1 22052632.2 21709713.3 19680549.1 23203082.1 21173584.4 10955551.1 20377428.4 16993252.4 25879883.6 19640796.3 20757868.5 21383425.4 20136638.5 21639096.3 17272702.4 21956277.5 19192797.9 25333111.3 21264567.2 22773065.2 16146821.2 18438352.8 21264202.8 14458706.4 18076885.9 20425326.4 24010520.7 23690674.2 24830795.8 3581809 2523946.7 15228734.5 15209988.4 19393759 21513241.5 25640484.8 23217561.4 22938763 24777776.5 25912505.9 17230344.6 22391820.1 22459445.2 22366617.3 24697184.4 20313572.1 22439450.1 21490708.4 19496217.5 16975924.3 23093755.7 17798712 21410894.7 16949249.6 16454580.9 19734787 20391512.1 22974578.2 23535871.6 21129015 18092373.7 16323897 16137104.3 20766976.6 19464792.2 23255589.9 17086218.4 19206319.9 26533309.3 21045226.5 18381881 24009397.1 19418109.2 18418362.5 14378373.4 13625607.2 2332474.6 12966689.6 394.8997_58.9 - - - - - 394.8997 58.9 4 395.1564_59.8 102897546.9 23245512.9 36207143.4 38205353.7 97316896.7 62212570.9 38432173.2 38503622.3 55513236.7 62617873.2 38309430.6 42242765.3 71630552.2 51831263 39621311.9 52201598.8 58381641.4 60942016.2 53669544.6 59524215 63434953.2 47023882.5 46185396 46242439.9 68320697.6 27933784.9 27352260.8 40692429.5 65551881.6 61459907.4 61044708.1 64098046.6 58794461.3 46140104.8 61169244.6 46812970.1 60957247.2 60799064.5 37424675.6 75290498.4 109226957.2 58252681.4 74092684.2 107909720.1 84352074.6 75225203.3 132587328.6 130054573.9 30648525.1 29696385.4 40482445.9 18641326.1 25737753.7 27578694.7 66669523.3 86862016.2 59173326.1 77911376.4 61786854.1 47738810 80471324.7 49875376.1 60565541.3 38657660.8 48297980.4 89255522.6 86820699.5 44568107.7 98666557.6 89376749 76705528.9 74662618.7 83761927.7 88929434.8 26634404.7 26085227.7 70278689.1 63958215 82560963.9 84841055.5 78077711 56277685 127173182.6 47675318.3 53516970.3 57950658.3 72928989.9 52909003.1 73668529.2 45014094 50245503 72272440.8 53233508.4 63309860.8 85267676.4 48011107.8 78537903.2 18332272.1 19305036.6 9976369.5 13391777.3 20608542.4 22517213.8 22087785.9 83348560.3 41340270.5 83512854.4 83307981.2 94655387.3 92509574.4 59190226.3 49417261.7 67545844.8 62097443.2 88424872.4 71295825 73187514.8 35697352 43986639.1 68795826.1 52084338.1 66305627.9 74771721.5 23039819.3 85490945.4 81501071.3 103100988.5 52818884.2 37088989.4 45178805 39874501.9 72706493.2 92505157.5 70751681.2 84592311.2 39608536.9 35091377.3 90785681.2 41650451.6 112142921.5 67982387.3 73541394.8 63614459.9 65399052.7 77159188.5 56532031.1 37573952.5 36767737.2 26927205.2 23467716.3 41976290.1 11228290.6 37569435.2 32674451.6 72486646.1 19442844.9 84342194.9 38772172.4 79299766.6 96354536.1 80288187.7 90964392.2 71200354.2 81501754.5 70373361.7 86761596.2 93395355 82383135.3 31288128.4 49108637.7 55841101.3 62936495 50324176.6 30500032 13041245.4 66029833 99942568.5 41709271.9 60149461.4 85560683.4 83234502.1 69231039.4 46839966 87516631.7 50271768.4 73513146.1 35848217.7 63727510.1 46703255.7 87679597.9 65689142 55559844.5 86736693.6 66281739.1 57304536.6 43334423.1 38709029.9 33629848.8 11944364.1 11777465.2 22350423.6 23805228.9 74061274 38857526.1 46441497 47402334.5 49384125.9 53560729.7 43579974.7 103123967.8 84437533.4 68598058.6 73469698.5 66261714.5 87819393.9 61117131.6 74424590.5 57638135.6 96768212.4 70521429.6 86116199.1 77073755.5 28973059.2 27224074.4 87309020.1 74221261 58019657.5 47923881.6 51189136 79560477.1 77344362.8 59279948 61827523.4 69069788.1 51333941.5 79520432.5 66620845.7 32056152.6 70059785.2 96372606.7 45055344.5 68049632.6 58244349.1 17048923.7 16853154 7804079.4 74741365.3 395.1564_59.8 C05189;C07582;C09599;C10024;C10045;C12198;C12242;C17395;C17472;C18758;C18841 Protopine;Pteroic acid;Parfumine;Baicalein 567-trimethyl ether;357-Trimethoxyflavone;Galangin 357-trimethyl ether;Chromen-4-one 357-trimethoxy-2-phenyl-;6-(2-Hydroxyethyl)-56-dihydrosanguinarine;Chelidonine;Clavamycin F;Ophiopogonone B;Piperophos;R1128B M+ACN+H;M+2ACN+H;M+ACN+H;M+2ACN+H;M+2ACN+H;M+NH4;M+ACN+H;M+Na;M+2ACN+H;M+ACN+H;M+2ACN+H Multiple InChIKey=GPTFURBXHJWNHR-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 395.1564 59.8 4;4;4;4;4;4;4;4;4;4;4 395.2772_26.6 131839509 97281252.6 64553235.5 57770238.6 245551623.6 209686386.1 187311686.7 221256593.2 240862398.4 244371468.5 128874709.9 256392332.8 250022643.1 239973844.8 242621748.8 235170068.8 239207360.3 238649468.3 191280814.8 266391591 268482101.1 247340811.3 184283528.8 164000467.8 221381123.1 62184598.7 57677101.2 175646297.2 249294203.7 125789201.8 267656092.2 193736570.8 146729790.7 256060025.7 196678568 125102831 192489381.7 274629524.5 223726217.8 224995945 160841848.7 244642919.6 248097314.8 214391168.9 224155930.3 168956165.8 259552166.9 215108842.6 69257922.7 62216958.8 70131130.8 67773575.2 49736312.5 46288770.6 209661470.1 190443509.7 276696850.4 280189994.8 224977956.4 221734787.5 182684284.7 177650660.9 199058374.9 211991582.8 187174241.2 255273191.4 200841873 229916361.7 237743079.7 233323342.8 202114572.4 247595774.4 194720470.6 226402510.2 50674340.2 57477283.3 138925816.2 224143196.6 235387342.1 259694925.9 199793339.4 184461394.9 180837389.3 236456527.6 202961473.9 168832096.2 219145620.8 208465099.7 240664061.7 197993516.3 195857825.1 218497505.9 208010353.2 204075206 280840916.5 215328391.5 243682011.8 55384053.6 53523198.7 63741303.5 60660683.1 37743145.3 47127327.4 210895080.5 259896288.4 233194010.9 230730910.5 245757223.1 240339701.4 205404583.9 225955356.9 196375343.8 212217604.5 161369477.6 189982851.3 208442112.7 176197654.4 150406787.9 232920071.4 248815675.1 183739265.9 152781425.8 251164596.2 40298084.6 221353237.6 228185949 85698534.6 226267379.7 245348852.1 248016666.8 194960257.5 158079021.5 199324943.2 215594819.5 275995612.8 203752028.2 250110681 196290550.4 161980430 217433691.7 204039320.5 237044015.5 178883555.9 182980911.1 244724789.2 215421903.2 51073866.5 46667207.7 78633546.4 73020479.6 45786037.3 59300693.3 204049463.4 197356870.7 112746611.5 207402477.8 269335366.8 176684766.8 245620773.8 240340133.6 210728497.2 204779816.1 196304429.7 271311579.5 183771443 201574644 250037392.9 274503998.3 144298253.8 207724011.4 260257684.5 217484100.2 210368661.3 62226862.4 74052542 150422160.2 221894515 201419224.3 263950708.6 235357472.1 166536068.9 208222093.3 237626396.8 269150803 236518800.4 227848580.1 235305903.7 229489649.7 175386642.7 253375709.5 175414008.5 214545734.6 215277386.3 244210023.4 278204811 229358125.2 58070543.6 45110070.9 75686350.5 90427524.9 61997318 57246887.3 257589296.8 203086605.2 181807042.9 248114423.5 167925925 210739612.3 198933902 223066463.4 236277105.3 220250342.6 172565316 222864386 229439400.5 206739563.9 231506631.8 229066111 240164481.9 196693749.1 245588637.1 196054011.8 70340369.5 62442902 192152998.6 164286315.1 129830566.3 219531224 269121715.1 206741672 258998863.6 217719732.6 252890218.6 237255691.3 51910323.2 238942502.8 198237054 184583644.9 167421019 253605356.1 219459614.1 275182760.6 219111754.4 56930105.5 57473933 70647032.2 175323147.9 395.2772_26.6 C12000 Tylactone;Protylonolide M+H Unique NA 395.2772 26.6 2 395.294_26.2 2732076.6 0 14641849 15121701.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5526478.3 0 0 13623225.9 14011510.7 0 0 0 0 0 0 0 0 15198224.6 20077052.3 0 0 0 0 0 0 0 0 0 0 0 0 0 8234180.9 0 0 0 0 0 0 0 0 0 0 8921519.5 0 0 0 0 0 0 0 0 0 0 0 0 13928149.7 15466996.1 0 0 0 0 0 0 0 0 0 6000026.3 0 0 0 0 0 0 0 0 0 0 9053067.2 0 0 0 0 11657958.2 27595732.7 0 0 0 0 0 0 17788589.7 0 0 6950518.6 0 15937745.9 0 0 8106805.5 0 0 0 14755865.1 0 10484752.6 0 20378849.6 0 0 0 6918241.5 7994126.7 0 0 0 0 0 0 0 0 0 0 7232925.8 0 0 0 0 12123543.3 0 0 0 0 13085967.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7833966.7 0 0 0 0 0 0 0 0 6520339.9 22967597.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14645377 10949868.7 0 0 0 9897186 0 0 0 0 0 0 0 0 0 0 6570534.7 0 0 20633345.9 0 0 0 0 0 0 0 12197328 0 25718143.8 18458269.7 0 0 0 0 0 0 0 0 0 0 8172608.1 0 0 0 0 0 10689484.3 10031509.5 15608088.5 18106480 395.294_26.2 - - - - - 395.294 26.2 4 395.8639_69.6 0 0 0 0 273221.8 610798.7 710812.7 0 493283.9 515173.8 0 393471.1 2536663.1 419847.8 520193.1 452869.1 489846.5 469316.6 659470.3 439444.4 541072.5 603833.1 421608.4 398679.9 471313.4 0 0 0 423427.7 3479877.3 433114.8 1164119.9 457149.2 399362.8 634240.2 0 487022.4 547716.6 468642.7 432636.8 537396.9 518592.7 584485 0 0 0 372169.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321143.4 0 323694.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1119869.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 707567.9 0 0 0 0 0 0 0 0 0 0 0 0 0 969702 0 425890.6 216935.5 497863.4 0 146941.1 0 655712.4 0 0 0 358782.5 0 0 0 263775.2 0 0 360684.1 0 0 1808212.2 0 0 0 0 0 0 0 0 0 1810449.9 347974.7 0 0 0 0 0 0 0 1091900.5 390669.5 0 166195.8 160798.1 540224.3 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 860019.4 989382.4 0 0 0 0 0 125433.3 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 1719643.4 0 0 0 895099.2 0 415510.5 0 0 0 0 0 395.8639_69.6 - - - - - 395.8639 69.6 4 395.8811_54.3 597057 2445387.9 1884669.3 3960168.8 6348739.1 6362098.2 3631770.3 6227622.5 5177043.6 5862354.5 4404582.9 5199548.9 5719224.9 7465787.7 3110254.3 3682292.8 4983335.5 6595547.2 4590588.9 5827744.4 5270764.5 5908693.6 3126869.5 3962408.9 3956082.4 1722795.1 1789290.9 3483702.5 6818336.5 5709715.5 5385712.1 6530434.8 3645435.3 4114854.2 8800197.1 3811087.1 3905038.6 3236954.8 3935537.4 5546031.3 3749851.6 5275498.8 4150242.2 5422656.1 6135111.3 4920608.1 4395918.3 4731806.2 1077951.4 1420531.7 2432695 3906686.7 1676880.8 2607019.7 794519 2484825.6 6085540.8 6773216.5 4567677.2 6473253.6 3509606.8 9240481.6 3807710.3 5759848.7 3330800 4261015.6 6113499.7 6077703.1 4876922.2 5183025 6182808.2 5167994 2441251.4 4017869.5 1515859.1 2841170.1 6395235.3 6147366 3070673.7 7732097.3 2092221.7 4519929.8 5378756.1 4761056.7 5505297.9 5473758.6 4327916.4 2211414 6125652.8 3651811.3 3929052.6 3530841.5 3949605.2 4938900.5 4923915.1 3698242.1 4940053.7 2227742.2 2896989.8 2219898.8 3549969 2644055.9 1194955.8 1664838.9 2722729.4 2932033.3 6296810.6 5001834.7 4264781.9 4156003.9 6163460.1 4560447.5 6037855.4 4777503.6 5714328.4 4457523.3 3663989.3 5443985.3 5550982.2 3056340.8 5299436.2 5485062 5358222.7 2117332.8 6863034.5 5309741 8220539.7 4722623.8 4190308.3 5223487.8 4709103.2 4413725.5 5912682.1 4973788.6 4680753.7 4932678.4 3538350.4 0 3277143.5 3434011.8 6154601.8 5204989.5 4943060.2 4925804.7 5872192.5 7826645.4 1583477.8 1105099 3555443.1 2771014.1 3015244 1154277.3 3758874 6476340.8 2809440.9 5860221.4 4006061.5 5630530.7 3156332.3 6195678 6817551.7 6349083.3 5040011.5 4072985.2 4344133.5 3148359.4 4720484.3 4659655.3 5390873.6 3711615.9 4244402.7 5455776.8 3829603.9 2121873 1644003.3 4891783.5 5570234.6 3970172.2 4930919.6 6668766.1 6495099.5 6857280.9 5467390.1 1610331.9 2463049.2 6443756.4 2130004.7 4502033 4463028.9 6537426.5 4893121.7 3248811.8 7172439.7 3119714.1 6095405.5 3646313.8 306901.9 1994331 3227913 3627815.1 2472501.9 1392586.9 780093.2 4073567 7190730.7 3893038.9 4572252.6 4116613.3 4954063.3 4202983.4 4489377.4 3602140.5 4586762.3 5661656 6568193.4 1687124.1 5402126.4 5322760.7 4978269.4 4286877.3 3589886.3 6772376.6 2238691.6 2704019.4 2015773.4 5220236.3 3536685.5 6503699.5 4597647.4 4883181.8 5208815.7 8361560.5 2253213 2902391 0 3571679.5 2752035.4 7237321.2 3542515.8 6461042.6 6788457.7 5994228.2 3956021.6 2444483.2 2156976.6 3793398.8 5908262.3 395.8811_54.3 - - - - - 395.8811 54.3 4 395.903_59.1 0 0 1166986 843017.8 2139782.2 765235.6 1362739.2 1008349 1213781.3 987283.4 1356628.9 884553.1 1105686.5 806429.8 1057174.3 1218670.2 746309.7 3954735.7 765815.8 793141 915632.4 1823337.8 988105.4 868471.6 903580.1 1377400.1 1088016.3 1214680.2 847549.4 766830.4 860557.3 850772.3 771073.5 1269509.2 1264165.7 822808 790673.4 758099.7 1241504.6 0 537175.9 1724684.8 1469276.1 0 999978.9 1452208.8 0 0 886621.1 0 0 0 0 0 0 0 920417.2 0 0 1190383.3 0 517140.7 0 1614945.5 0 0 0 0 0 0 0 0 0 0 0 0 0 1099661.3 0 0 0 0 0 777065.6 0 1545889.5 426436.5 0 0 1105550.7 1222717.5 1033775.5 1958212.6 0 338739.2 1455501 0 0 0 0 0 0 0 0 0 2897639.9 0 0 686636 1092966.8 1532728.6 0 667562.4 1029422.8 966526.8 772262.2 938279.4 1812240.3 857135.9 621780.3 1042685.4 1606430.3 756813.3 0 961361.8 491826.7 1989480 1081418.5 1011892.4 562466.6 1140065.9 688140.9 0 0 451566.9 1260136.4 981957.1 0 1088205.2 518337.9 1384768.3 698510.3 893295.2 859098.6 1932096.8 0 927255.6 0 0 0 0 0 0 1395166.3 0 2188385.3 692301.7 1818466.6 0 0 1266848.9 189855.1 960704.8 1111513.3 0 0 314606.9 519909.8 1720343.5 840367 939296.5 1224119.3 1703907.9 0 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9897922.2 38022742.4 396.2803_26.6 C12000 Tylactone;Protylonolide M_[+2] Unique NA 396.2803 26.6 2 396.3107_27.3 9977376.8 5976175.1 6552457.6 831876.4 10503105.4 21233478.3 17889445.2 10792112.8 20675304.2 34179590.8 15533832.9 11990095.7 7530933.1 7539769 9887350.9 0 8370568.5 14699289.9 17360207.6 12124848.5 24609449.8 23119982 17107313.1 10010646.5 11999240.2 8727368.6 5305387.1 14498001.9 18033077.6 13228047.8 11165766.8 8843951.1 28612060.1 31995429.1 12531746.1 21928471.9 12208083.4 10364780.8 10142054.8 18004567.4 8255358.2 18748634.7 14724389.9 15533671.1 34145500 19043994.7 7310708.2 7780157.4 4087871.9 3682019.5 5543811.5 3657347.5 9821271.6 4779187 24587449 6180385.2 14808901.5 15217788.1 0 9097670.4 0 19549449.8 0 15980066 9664583.2 33596886.1 4748429.3 12856708.6 4546223.5 21600014.6 16181154.6 28080423 10992565.2 20529910.7 11925125.4 11972216.4 13165810.8 11481637.1 12830188.6 12533002.6 12514450.8 9071055.7 9723740.9 0 16594556.9 5834387.8 20785358.5 9355987.2 12980886 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5723955.5 7018368.4 7901357.8 8952494.6 7292093.8 8307265 1362945.8 1112047 6376713.3 5746478.8 6950338.8 7763124.5 9360106.1 8134769.3 8529213.3 8870859.2 8950343.4 6519819.1 7313401.5 7577749.4 8119858.6 9349661.3 7712028.2 8152621.2 7462066.6 7628591.2 5801080.3 7630654.3 6436106.4 7248795.3 6204310 2626266.1 7660425.9 7167728.7 7812795.1 8144656 7861653 7457318.6 6638817.3 6541011.7 7387030.9 7029201 8101424.9 6281956.3 6786624.1 9521098.7 7387631.7 6365096.8 8783278.1 7492353.5 7009463.1 5356161.2 4682563.7 1078600.3 5354746.8 396.8952_59.1 - - - - - 396.8952 59.1 4 397.0181_66.9 5417193.5 3776210 4010881.2 4212522.4 4033691.1 5037933.7 5579305.6 4823539.1 5320577 5963672.6 5470889.7 4885867.9 4209401.9 4893224.5 5129836.1 4863233.3 4542551.8 6746767.8 5314693 5450308 5406978.1 5412600.4 4767292.5 4324282.2 5163608.6 4179084 4967385.2 5393838.6 12864156.9 4375522.2 5258534.3 10123552.7 5048977.9 8484980.8 7635680.6 5274195.7 6343271.7 6001595.5 9125580.8 12176654.1 4865041.8 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7458661.3 6139340.5 6536390.6 6039641.8 1676117.3 1594008.3 1782366.4 2569503.9 2085948.6 1711278 5288692.2 6203784.3 2202707.1 2146979.2 2904578.1 7646045.7 6406670.4 6439705.2 6524566.7 9095578.4 4837559.3 6557417.9 6723307.3 7253353.5 4629828.2 9219001.2 6277392.9 4223274 8522094.4 5664096.5 7452190.6 2088869.3 2020341 6463365.3 8370443.7 10296746.4 9189883.9 6909544.2 8878269.9 6615039.9 10338259.4 10129575.4 8825376.8 8508123.8 9557071.5 10101255.9 11336364.1 6992360.2 8988985 6631745.9 8251384.9 7122713.1 7699717 7259536 2597762.9 2239173 2487635.4 1790924.8 1670289.7 1960666.3 7999124.4 5372707 8544123 7442208.9 8706486.3 7953865.7 11555612.5 4090816 8892902 8519740.1 8704141.8 8188574.7 6267026.7 8940105.7 11208853.2 7772970 8521166.4 8955206 6809287.4 10095322.3 1871878 1987511.5 6982340.7 8037122.4 8846845 4632939.8 7808909.7 6851707.6 9112413.8 8433087.9 6969960.1 7971531.7 0 8396645.5 6434428.1 9610079.7 6741162.8 7591078 7466754.1 7492627.6 6379809.8 1865365.7 1865343.4 1888102.5 4201990.6 397.0181_66.9 C12285 Sucralose M+H Unique InChIKey=BAQAVOSOZGMPRM-UHFFFAOYNA-N 397.0181 66.9 3 397.1599_60.3 2784374.1 0 0 2565134.1 1742012.7 979680.1 0 0 844188.7 1224551 0 717592.7 1234060.1 0 711763.9 1409447.7 1251939.9 904138.3 2138953.3 937639.9 853137 1045721.5 0 0 0 0 0 0 937283.6 0 1681472.5 1595621.9 0 706044.2 1051659.1 0 0 0 0 1223098 2123757.9 2988594.5 1311654.5 2021827.7 1689357.3 1578676 2833131.4 3217479.9 0 0 0 0 0 0 0 1771462.4 959092.6 1912103.3 1437440.2 595768 1270564.6 740415 1027406 0 0 2023566.9 1685694.6 439675.9 1725275.6 2117160.9 1373896.7 1349258.6 2170350.2 1657188.6 0 0 3010751.1 0 1797423.5 1762930.2 1540971.9 817061.7 3005229.4 970059.1 2877118.4 1042392.9 1803404.1 379201.4 1485984.7 0 2621181.8 1599328.4 806517.4 783163.1 1862726.8 1040207.6 1353445.4 0 0 0 0 0 0 0 1702736.4 0 1779354.8 1778246.5 1920102.6 1610589.2 894848.3 1453942.1 1270916.3 1354806.9 1423299.5 1306363.9 1464946.6 0 0 1396833.4 848146.5 1528191.6 1347993.6 0 3075501.1 1662023.6 3416460.3 688057.8 0 0 388285.7 1423223.2 1737583.7 970919.3 1734770.5 0 593799.3 2765092.9 707428.8 2446151.9 1039426.3 2005479.6 2035763 2060885.5 1263298.6 851413.7 154436.7 1907413.4 0 0 0 0 0 0 1568049.1 0 1384504.7 0 1314926.1 1850210 1573023.9 1486445.7 1894037.3 1533079.6 0 1289954.7 1661754.9 1298081.2 0 478360.3 0 2250249.7 2468744.4 0 0 1002882.1 1635670.5 0 1102256 4173687.5 0 1202399.3 0 1498373 0 0 0 756295.4 0 1463907.5 1154565.5 0 1293237.1 753345.7 0 0 0 2283452.1 0 0 0 0 1265983.7 0 0 542770 0 0 794741.5 1650398.9 1990074.1 0 2280776.1 1562044.6 1373459.5 1706708.5 1258827.4 873054.8 2100848.8 0 1623916.6 1047802 0 0 1758823.6 2431698.3 0 0 691528.4 1264439 1344284.3 0 907412.2 1357795.4 0 1376823.1 1045415.5 0 0 1685646.8 0 1432674.2 861289.2 0 4217550.9 0 1314068.3 397.1599_60.3 C03682;C05548;C06958;C09527;C11842;C12988;C17303;C17826;C17848;C18939;C19808 6-Acetamido-3-oxohexanoate;6-Acetamido-2-oxohexanoate;2-Oxo-6-acetamidocaproate;Diltiazem;Phantomolin;N-(3-(S)-Hydroxybutyryl)homoserine lactone;N2-Acetyl-L-aminoadipate semialdehyde;AL-321;5-(4-(2-Methyl-2-phenylpropoxy)benzyl)thiazolidine-24-dione;Hexahydrocurcumin;Biondinin A;Fluotrimazole;Glucovanillin 2M+Na;2M+Na;M+H-H2O;M+Na;2M+Na;2M+Na;M+ACN+H;M+Na;M+Na;M+NH4;M+2ACN+H Multiple NA;InChIKey=NGCXIFFZXAZRAF-UHFFFAOYSA-N;InChIKey=HSUGRBWQSSZJOP-RTWAWAEBSA-N;NA;NA;NA;NA;NA;NA;NA;NA 397.1599 60.3 4;4;4;4;4;4;4;4;4;4;4 397.2004_27.6 2225718.9 5750503.3 0 0 3009114.2 3334428.9 2664637.2 4613690.7 3778833.1 3792579.9 18388304.5 3974269.6 3703735.6 4634670.2 3217450.3 3515457.3 3972552.1 4553070.6 5141227.9 5304326.2 4346620.9 3856829.8 4077183.7 10652747.2 7444075.7 0 0 5474718.5 3681664.8 19831139.4 4809509.8 4169258.6 9551956 4290773.3 3689952.9 6577050.2 11103609.5 4377164.1 4080185.9 4734864.3 2514617.9 3197016.5 3644171 4229793.7 3256092.3 3638008.8 3474946.4 2918358.9 0 0 5692501.4 9421716.3 0 0 8037728.2 2594838.4 5340598.8 5540530.3 3870498.8 5499672.3 3532864.1 10002421.6 3484421.1 3552037.1 5269029.1 5294331.4 2721019.4 4597915.4 848393.5 8914999.2 9773935.4 6529872.3 4460374.7 4652933.4 0 0 11701111.3 1900058.1 7609065.7 4644586.9 7256613.8 4139874.2 6020869.6 2299498.3 0 2080799.7 5166231.7 3228731.2 7888304.8 4978973.1 4223290.1 6544813.5 7101414 3867915.8 1677107.7 3594777.3 5293336.6 0 0 5755532.9 4916294.6 0 0 3026732.5 4827098.7 4614242 4428694 3465422.2 4270887.2 6510705.1 3247683.4 5143829.7 4862724.2 6496101 12381067.7 3477399.1 6602307.5 6948420.4 3075718.6 4226143.8 3716087.5 6310441.8 2748025.3 0 4002217.4 3340769.2 13575563.8 5766183.4 9494060.7 2670935.3 3096881.2 2457040.2 3351549.1 5401887.4 4262524.2 5350886.5 3910005.4 1707201.3 5588131.7 3908010.8 4938172.1 3458203.6 3738130.7 4163313.7 3237430.9 4047425.8 0 0 22737645.7 4124206.4 0 0 3250055.6 9020358 2653437.5 5270376.5 3327054.1 9803261.7 2494113.6 3473804.1 3121023.5 3861723.4 8965889.6 4568972.8 21242265.1 2967222.4 3713695.1 3435314 7588601.3 4794293.7 4576433.6 3264687.5 3440493.5 0 0 10727966.6 13414833.9 3995629.1 3702268.2 6192926.2 4926423.4 2862202.3 5038794.7 2841992.9 3825900.1 2801672.9 4382844.8 3471376.7 9999479.7 3058464.2 2390879.7 5219354.7 4343858.3 3341042.7 4652415.4 2846458.7 0 0 6357807.5 5850579.7 0 0 1854411.7 4540294.6 6078434.9 3119966.5 3301453 6618209.8 2623789.2 8382541.7 6412294.4 0 3437454.2 5416646.9 1387191.8 3099782.4 21376486.1 3292412.3 5225531.7 5838662 5644067.2 3217515.5 0 0 4151560.7 3152683.4 11564298 2224228.1 4366776.4 3758964.1 6052407 5447028.6 4393167.1 4707977.4 0 4358159.2 2216724.3 4906539.5 11307726.9 3424498 3408022.5 3036910.9 5326103.9 0 0 7259803 2627751 397.2004_27.6 C14638;C15726;C18044 9alpha-Fluoro-11beta16alpha17alpha21-tetrahydroxypregn-4-ene-320-dione;9alpha-Fluoro-16alpha-hydroxyhydrocortisone;Zwittermicin A;3beta-Hydroxypregn-5-en-20-one sulfate;Pregnenolone sulfate M+H;M+H;M+H Multiple NA;NA;NA 397.2004 27.6 3;3;3 397.2716_36.1 4110045.9 7417714.3 5147328.3 5466934.3 9662255.7 6603339.6 7736653.4 7433991 10961826.3 14602077.3 2365441.9 11825239.7 10598362.7 12154646.8 10783539.9 10192348.1 7623588 15989690.6 6106801.3 10381637.9 14964966.5 9945346.4 8210805.6 4652078.5 6935650.3 8821927 8293141.3 13701844.9 12796647.4 3019074.4 11882803.2 6736032 2946495 16368228.3 6625585.6 2923588.7 10560028.5 14106422 9594904.7 10410422.9 4701853.4 10680158.3 9793956.3 7243375.2 8073234.8 6466039.1 8250858.8 7500813.2 9790646.2 9302049.8 6518653.7 15428271.2 7345506.3 6543315.7 9025444.7 8893229.5 14052301.3 11366651.2 7932496.6 7825651.7 6990034.1 8255027 7133556.8 7244650.1 6422344.3 10989614.1 5370917.9 6107228.9 8630496.6 9174455 8815294.7 5970665.5 6346708 6369977.6 10549155.1 9981700.3 3086561.9 11557434.4 5577987.9 7522033 7292578.3 3917034 7093665.5 8110127 4883308.5 4920312.5 10647332.5 9891386 16946797.9 16083615.9 8179671.1 6954074 10159901.1 7870197.2 13259609.6 9523595.9 13087322.1 9250682.1 9643041.1 12571929.2 7917121.1 9048396.7 7965180.7 11027213.8 10467436.9 9501453.5 7708849.5 9520529.3 12337432.3 8814007.7 8436205.9 8292645.2 7600416.9 6392884.4 6515166.9 7532436.3 7349313.8 4683423.3 9927057.2 7464887.6 7216024.3 7567551.8 9679601.9 8713290.2 9993809.7 7972582.4 4904516.6 7757265.3 9111050.5 8517949 7691666.5 7182860 11746014.3 6458955.6 9627561.2 9519149.1 8792468.9 30363690.1 6828095 8666274.6 4470431.5 9892435.5 6986325.5 8736873.4 10020083 7541470.7 9683355.6 8825762.7 8887385.3 5888175.8 4756878.2 6367113.4 7468021.7 9491728.8 10933455.8 5043885.9 12476936.4 7244549.2 11215433.1 11435615.8 10048305.4 4672788.3 4967855.2 15181804.7 9020582.4 5970929.4 14471168.9 17064508.7 1731506.5 5883062.6 7681281.5 10023752.1 6726012.9 6129923.6 10078452.9 4384764.5 3738903.2 7902759.9 10525471.1 8542360.6 11674891.4 10265424.6 8046322 13395771.7 11325256.9 14900733.9 5709496.5 13177617.6 4504666.8 13545551.8 6657904.5 9330549.6 6124550.3 13083853 10511555.4 9476804.4 11671927 7822490.7 9658756.1 10420971.4 9525928.5 9079915.1 15186322.7 7121884 5667171.6 8289354.8 5777181.5 5805687.8 8792748.6 13104698.9 12630903.3 8249743.8 6267947.2 7343891 8088443.6 9601429.3 19922027.9 7170359.3 8688182.6 6808447.3 7106412.2 8463799.5 8235566.1 8385586.7 12057664.2 6040829.1 3617953.4 7834787.2 13504060.5 7812993.3 10952056.3 4107262.6 9738548.6 6604679.3 801939.6 13049246.4 6876170.9 6866577.6 4557635.5 13478416.5 9173867.6 8142050.8 8255048 7680166.8 6245752.9 8466385.9 12796294.4 397.2716_36.1 C14640 Estradiol 17beta-cyclopentylpropionate;Estradiol cypionate M+H Unique NA 397.2716 36.1 3 397.2838_26.8 1749136.5 0 0 0 3901100 3255746.7 2563772.4 3899213 4718102.1 3751136.7 1307806 5513019.2 5012318.2 3940051.7 5614354.3 4587879 4802140.8 5114977.3 3870646.4 4135703.9 6481788.3 5536030.1 4173995.8 1335399.8 4782513.7 0 0 1902755 6128536.6 1397591.6 6088374.4 3483494.1 0 5396733.7 3506735.6 0 3422479.5 6512095.1 4326313.9 5295428.9 3181897.1 4842117.9 5182104.1 3956843.9 5278759.4 3151441.7 5180511.7 4069982.8 0 0 0 0 0 0 2459876 4031595.9 5344878 5934854.9 4286473.1 4477127.1 3652376.4 3081785.9 3705396.4 4265452.5 6143388.9 5109038.4 3654219.5 4557921.1 7601249.6 2698430.6 1710613.5 4978544.8 3617239.2 4261064.3 0 0 2064948.2 3254437.2 3873490.7 7923025.6 3793626.5 3856911 2229164.7 4483971.8 3537196.1 4338456.4 4633163.1 3481865.5 4647433.1 3711474.7 4063496.8 4072421.1 3867104.5 3042067.8 5926176.9 3854143.7 4753495.7 0 0 0 0 0 0 3719553 4319056.6 4214948.4 4174266.1 4168628.5 4092218 3344133.5 4358319.7 3525794.8 4205138.1 3104544.3 3270097.1 3333449.9 3459441.1 2413756.8 4046771.6 5807926.4 3543784.7 0 4291390.1 0 4327985.3 4125477.7 1857511.6 4110676.9 4076535.6 4679789.2 3932377.1 12296373.9 3548684.1 4656159.6 5143997.8 5612884.1 4331696.1 3290714.8 3685178.6 4412097.5 3985231.6 4440990.2 3456095.5 3492331.1 4707943.5 3888750.5 0 0 0 0 0 0 2665020.4 3603616.2 742651.7 4587083.5 4928538.2 3733198.7 4460023.2 4862560.9 4314906.6 3833204.6 3606755.1 6112805.3 3069210.7 4617215.8 7443083.4 5787989.1 1554688.8 4103141.3 5222078.8 4415407.2 4314679 0 0 1689927.4 4242844.7 4577120.7 5524696.7 4412651.5 2948611.6 3759898.5 4301725.5 5122098.8 1919863.8 4544867.4 4492244.5 4406801.5 3567403.7 3346656.9 3074689.2 4146089.2 4873684.5 6081710.4 7570924.4 4389296 0 0 0 0 0 0 0 3905688.1 3250749.7 4572514.1 2565215.1 3447842.5 3149322.6 2798416 3827103.1 4175993.8 5078875.7 5415769.3 4721299.8 3493891.5 5830227.7 4404902.8 3372512.1 3178245.3 2943078 3635302 0 0 0 3005228.7 4932809 3810229.1 4147026.8 3758800.2 4320094.4 6298034.2 4637501.8 9635348 0 4787848.1 3287191.5 3982238.9 0 5453307 3450337.5 4581823.4 3419748.7 0 0 0 2210627 397.2838_26.8 C12000 Tylactone;Protylonolide M_[+3] Unique NA 397.2838 26.8 2 397.2927_27.2 18311597.7 5048184.1 0 11585866.7 19206481.3 14187974.4 13811119.1 16803288.6 18186724.3 15308873.6 6733011.7 21575797.3 19519985.6 20411662.5 19869069.4 18242207.3 19393696.6 16863547.6 13097768.5 19834631.7 19759565.5 19053548.1 14614131.4 11733381.6 17563257.7 9676748.1 14088863.4 11842947.4 18442969.4 7257926.6 21107371 13091432.5 6780451.7 18999122.7 15302241.7 7663431.1 12571401.3 22535183.8 16744838 15822759.7 12558301.2 18241787.4 16003931.1 16832097.5 14283103.8 11320980.6 18887282.1 15280231.1 14513022.1 0 3445105.6 2872340.9 0 0 15369183 14696044.8 21109563.8 22474263.2 18151225.3 15924987.5 14394818.6 10633915.3 15137765.2 17117528.6 15865502.4 17460012.1 14143244.3 19746727.4 18320086.8 16878140.1 11059516.1 17077061.3 14941553.4 17433091.4 0 0 8595759.6 18226806 15368391.2 19468008.7 14502923.9 12250616.3 11183244.2 18501018.3 14623608.5 12246183.8 14925294.7 18480126.1 16442753.1 17151159 15697235.1 15061155.3 15616025.5 15838914.3 21256676.5 14767220 15024445.1 0 3162197.5 1629771.2 4318115.5 0 0 22476850.8 17431117.8 17286158 16615417.2 18267621.5 16504554.5 13746536.1 20350682.2 15227343.7 14545510.4 13218862.5 10811214.3 17411085.1 11088552.4 10176957.1 17132112.5 16867264.8 14956840.4 9550675.8 17958213.9 3618240.2 14602506.4 15084588 6717279.9 18486519.3 17905998.8 21439700.9 16362700.3 9229204.5 12892724.8 12139234.3 21852215.1 13858642.5 19181745.8 18842486 12719058.8 15698716.7 15638906.7 18813192.9 13912796.2 14562024.4 16735711.8 15581422.8 0 7774690.2 4734924.4 3952571.1 2769594.5 0 15856718.5 15512508.3 8342289.1 17245383.1 22689722.8 12283391.7 19201193.8 17994095.6 15989066.1 15527363.9 13645449.6 20603650.5 11560156.8 11879276.3 18959468.9 19671255.4 8896449.6 15722061.2 19464617.7 16099269.3 16434746.3 0 9073159.8 10666357.1 13979728 16469534.4 18975333.1 18585530.9 10907060.6 16707697.3 19049664 21414274.3 16910201.1 19798345.7 16828985.4 19162887 12736715 18854269.3 13682959.8 17125774.7 13729987.2 16784636.6 19595472.6 17266918.5 0 0 3901811 2538021.4 0 0 19323573.7 10864924.6 12777649.4 18386804 12021561.1 17152220.8 15314185 15125503.8 17834237.6 15669798.1 11431285.3 16066717.9 16014945.9 15526797 15252369.3 16009566.4 17455286.3 13468786.5 15599818.5 13727228.2 0 0 12712106.2 10534715.3 6438530.8 17711087.3 20308830.6 14340648.7 16872845.7 14907648.3 19169918.8 18788995.8 0 17040784.4 15226548.8 11337559.6 7987053.5 18074103.1 17920334.3 21341537.3 15539067.8 0 0 1849917.4 24432968.8 397.2927_27.2 - - - - - 397.2927 27.2 4 397.2997_159.1 2278082 2764742.4 5041930.1 2546593.1 2876456.3 2145725.8 1803288.5 2619980.9 3470485.5 504811.3 1783434.8 2216572.1 5458088.8 2065559.8 2219178.2 3387526.7 1629129.4 2306150.4 204243.8 479406 720848.5 0 658152.1 1060688.1 0 591653 1735102.4 0 1031387.9 726780.3 618979.4 705280 1131529 0 0 0 0 1321202.5 392540.5 1281921 723736.2 1068636.1 484987.7 0 1041393.7 117406.4 33058.8 0 534545.3 1668200.2 0 2470606.6 1181314.9 3614565.2 2213867.1 908060.6 0 1048539.3 907854.8 2161089 928498.1 441087.5 601766.9 1072106.3 444547.2 582214.2 1317455.8 0 0 0 0 460343 1157429.6 0 3676608.7 0 0 0 0 0 0 484591.8 0 0 1173459.4 896332.5 1884394.7 0 0 474248.3 0 0 0 0 0 0 0 1649299.9 0 0 0 0 0 0 0 0 0 368713.3 0 0 0 0 0 0 0 694059.9 603759.5 0 0 0 0 0 0 3150694 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1501351.3 0 0 0 0 0 0 0 0 0 0 2775455.2 0 3233478.7 0 0 0 562962.2 0 0 2179349.7 1049606 0 0 0 0 1570918.1 0 0 0 0 0 0 0 0 0 702443.4 0 0 0 893156 2083716.9 0 0 0 218602.9 0 0 0 0 0 352320.5 0 0 0 0 0 0 0 0 0 0 2245853.3 2821936.3 0 0 0 438791.8 0 0 0 0 0 0 0 0 0 0 0 1524310.4 0 0 0 0 0 0 0 0 0 0 3587622.8 0 132204.1 0 0 837017.9 0 0 0 0 0 0 0 0 0 605129.9 0 0 0 397.2997_159.1 - - - - - 397.2997 159.1 4 397.3128_26.9 3830485.1 3981684.4 6439866.2 4515560.7 3682754.3 5266040.1 4509424.2 3739211.2 4940875.2 8783975.9 6586346.2 5130799.4 4092973.4 2950854.7 4016084.8 4125030.3 4359228.9 5663161.6 7034801.9 2884329.6 7343408.2 5896090.5 4913148.6 5761161.4 3238004.9 5408917.7 9132100.3 5987744.1 4877091.7 6127625 4254728.4 3538242.1 36510284.4 6933560.3 3190463 30085680.5 6148301.1 3743370.8 4214148.2 4324311.4 3045164.3 5218820 5280307.6 3164078.7 6984281.3 3577792.9 4336599.2 3574429.2 2960143.5 6010927.3 5820506.5 4978115.1 0 0 4259151.9 2492156.9 5281685.1 4303996.9 2320051.1 5913184.1 4814002.5 6619893.3 2137946.1 4244954.8 4942414.5 6270683.7 3140806.9 3701708.4 3399967.4 5358864.8 7462878.8 7662439.9 5033003.7 5859724.5 42123190.1 0 5520449.6 4342356.7 5885214.3 5256135.2 4799643.2 2203794.3 4714197.2 4065588.1 3924893.2 3337045.4 5625296.3 4578568.3 5746513.3 4874635.5 2760255.6 6146903.1 3838582 4593522.8 3730746.1 5816526.2 4960090 3488559 0 3675612 3275691.2 0 0 2109294.1 11070573.6 13656477.1 4219140.2 6848339.3 4880259.9 3820233.1 4211457.9 4369048 4031070.1 1571794.3 9551563.4 1380214 7355945.9 8428588.9 8148343.9 3722721.6 1498884.5 11438153.4 3221259.3 4250129.1 2791223.9 3560279.5 3834910.7 1641092.4 7608039.4 3483383.6 1759555 17520156.2 5088597 6457087.1 2274492.7 8929122 3764630.9 0 3034006.4 6246040.7 3314891.8 4546066 0 1872418.5 3972917.7 1328821.7 27419672.1 20186549.5 4325345.8 40440.8 10230234 1439971.4 0 2550202.3 3063387.1 823968.8 733750.3 4270144.5 3810725.4 4360794.9 4182128 3759188.9 8743894.7 11556353.2 11747139.7 6555465.1 7956137.1 4881316 5168153.3 1839323.7 5051872.4 5588776.7 2386863.9 10740779.8 0 4880112.2 13323727.6 1163623.8 11842277.8 4770127.2 1932292.1 0 4029070.9 10518349.1 7783543.2 2435445 7795139.7 7185393.2 3986552.4 3739835.5 2166448.7 570298.1 10378913.2 10757605.3 11297371.5 3453673.3 25720521 0 4655988.2 7480335.4 15414967.8 15272592.2 4841496.4 2791984.4 2694126.1 6891827.7 5511825.4 1854472.6 9014602.4 5438947.7 2717777.6 3283371.7 4778606 1256756.7 1655658.3 4222574.7 27290951.9 8493720 3239203.6 8037082.9 8142982.4 4490040.4 0 0 0 4862458.1 5920534.4 1823268.6 0 3311238 10405934.3 4550429 1243388.1 2431719 0 4355336.2 2156492.7 4724121.2 11717109.2 4276113.6 2737486.4 4506806.3 5604210.8 2209855.6 0 2440425 3853881.9 397.3128_26.9 C14156;C20737 delta-Tocotrienol;6-Geranylgeranyl-2-methylbenzene-14-diol M+H;M+H Multiple NA;NA 397.3128 26.9 3;3 397.367_26.3 4227135.3 11450139.2 0 0 6897357.8 8473306.5 5565450.5 7437427 8816731.8 11765748 6200771.6 7745344.9 8363380.4 5829864.8 7042911.4 9698227.9 7457150.2 8922490.2 9042352.4 10536336 12210638.1 9792795.4 6303341.3 8367546 10807282.3 0 0 8832210.1 10410843.5 5764388.4 10775043.8 7146866.7 7919884.8 12031213.6 6171628.8 7331924.1 9948183.2 10468466.8 10926679.1 9111906.2 5950692.8 8716277 10202704.1 8322010.9 10933640.8 9283521.4 9047280 10100647.6 29392645.2 0 4885492.1 4135072.4 0 0 9550144.5 6060994.8 9912777.3 11586330.8 5252911.9 8713484.3 6853096.9 9691325.3 6848754.2 8690660.9 7106812.9 11229552.7 5755722.2 8970924 9412299 11540158.4 10145986.2 9357692.3 8826276 10151894.1 22759867 0 6622496 7933389.4 9157025.7 10576197.9 7175501.9 7852365.8 7022749.8 7214228.6 7942354.7 5666024 7437538.8 6573720.5 10006606.5 9437316.8 6441274 9418532.6 8754816.5 8247415.5 7363900.4 9144015.6 10382234.6 10541889.8 0 25169686.2 0 0 0 5284183.3 13584577.3 12321977.6 7334200.8 7159264.9 11356372.1 10955773.4 5427632.6 8005714.6 6862003.4 7628447.6 10526072.6 5918553.7 7925960.5 8305082.2 11939289.8 15545683.2 4625791.2 11485816 9375298.4 0 9559653.2 12030225.6 1619820.6 7305705.1 10265743.6 7675953.9 6276151.3 11291529.1 6418760.2 8298309.8 9372455.4 9809387.5 8981465.4 0 15053565.7 9594482.8 7122575 12348572.7 4807036.7 5401829.8 8755719.6 8938352.5 0 0 0 5749176.6 0 0 8353297.9 6020800.6 5779397.3 6832429.9 11466260.5 8975405.7 9485451 10336296.9 7094484.4 5891467.8 7577594.2 13734492.1 6781674 9254920 9604122.8 9086002.5 14395128 9796679.5 9411542.8 7691302 7027658.9 25749489.6 4505507.7 7236379.1 11431729 6926257.2 10781795.3 6357079.2 18474137.7 6345369.4 7964038 11022048.2 8429259.3 9545983.2 8831412.9 8059940.4 5785404.1 9437841.2 6726607.9 7589454.5 8041869.8 9067593.4 12341960.4 7340562.2 0 0 0 0 0 0 10412775.4 17607085.5 4462131.9 8242048.5 8008324.8 8399352.5 5454908 10929604.9 7713867.4 9453376.1 7215432.1 6079518.9 7269783.2 8016078.1 7676667.3 8880750.3 13166302.2 11535735.9 12651882.7 6867401 0 0 16302813.4 7300993.2 4965159.9 5446104.5 13526564.5 8478215.2 11517021.4 10769554.7 7293562.4 7712825.6 0 8523322.6 4982667.1 7616954.7 6607257.6 11432083.7 7085559.9 10895206.9 7415378.3 0 0 0 5897510.3 397.367_26.3 - - - - - 397.367 26.3 4 397.8611_68.8 0 0 0 0 0 0 567449.7 0 1309511.6 801883.5 0 1449456.5 268551.9 596178.1 509028 2118873.2 0 0 2602406 0 448866.3 511747.8 2785042.6 554149 1208802.3 0 0 0 0 0 311542.8 0 0 1113529.2 1897652.3 0 474976.6 1250392.6 416548.1 371958.3 839124.5 924538.8 1645796.3 0 0 0 903001.4 0 0 0 0 0 0 0 0 920659.1 0 0 0 0 0 0 0 0 0 0 0 0 0 1949144.9 0 2196718.4 531869.5 0 0 0 0 0 0 0 0 0 469389.1 0 340069.9 0 0 0 0 0 0 0 0 0 0 0 1041002.9 0 0 0 0 0 0 0 0 0 0 0 0 0 516841.8 0 0 0 0 0 0 0 0 571134 0 0 0 0 584364 0 699572.3 0 0 0 0 0 647421.2 0 1506465.8 0 481582.8 0 568237.2 0 0 577482.4 0 0 0 0 0 0 0 0 0 0 0 0 0 1542223.4 992090.5 0 0 664752 0 332483.4 0 1927438.9 1797747.7 661336.3 1138578.8 0 0 444652.7 0 0 0 0 0 221574.2 0 0 0 2604435.4 0 269636.6 0 0 0 0 0 0 0 0 0 0 0 1498516.2 914742.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 524119.8 0 2726885.7 1044894.2 1318746.9 0 0 0 0 0 0 0 0 0 0 0 0 520846.6 0 0 0 0 0 0 467996.5 0 0 0 0 0 0 397.8611_68.8 C01829 Thyroxine;Levothyroxin;L-Thyroxine;O-(4-Hydroxy-35-diidophenyl)-35-diiodo-L-tyrosine;3535-Tetraiodo-L-thyronine;T4 M+H+NH4 Unique InChIKey=XUIIKFGFIJCVMT-LBPRGKRZSA-N 397.8611 68.8 4 397.8782_55.3 2676606.3 3725666.4 0 0 3963790.6 5951595.9 4430851.6 2730664 4218458.5 3263378.9 6999317.2 2982393 2514358.7 3563260 3044640.5 2957360.1 2985214 3766763.6 5354374.4 6664131.3 3750298.5 4211730.8 4453626.2 5832487.9 1322861.1 5240999.7 3178077.6 0 4016997.4 3300923.5 4812414.3 3944618.2 1234750.1 5003600.8 4781009 4104267.6 4279744.2 4560133.8 5611704.7 3473459.6 2689599.1 4498104.1 4138472.5 3544694.8 3358973.1 2550872.9 2743759.4 2549644.5 0 0 0 0 3688137.1 1974614.6 3241752 5314382.9 4764182.6 5174869.4 4020730.6 3133680.9 6203672.1 4501887.8 6047368 3592044.7 3684899.1 6872971.8 2524813 4342601.8 3250198.3 5069587.9 3943386 3712284.8 4055871.1 3589978.7 3015336.9 2729599 3729469.6 3513166.4 2955971.8 5289348.9 0 2769522 4537517.7 2810779.4 4970219.3 3647895.5 3777284 2554685.1 2061170.8 3710773.2 2452661.6 2056468.8 2631627.7 3107329.8 4143652 6607800.4 6306514.8 3356220.8 2672985.8 4274443.5 6427931 3391868.8 4952147.7 5046935.6 0 0 6380703.1 5468500.8 4776057.7 4136289.7 3211650 3365874.7 2928551 3611208.2 4131814.6 3229602.2 2353486.8 4021201.7 5145546.4 1898466.6 4298361.3 6635936.8 3924842 1547579.4 4527736.9 4734795.7 4280807.7 4352847.8 3263273.6 3248240.1 2533152.2 1584715 2976185.7 3835528.5 3445190.1 4886857 3357541 0 2764078.8 0 3720309.7 2660917 5093744.1 3682892.2 0 2985925.6 0 2304401.4 0 4912470 0 0 2694334.9 3042322.9 3254478.9 4483503.2 3323450.8 3421125.6 2201755.3 3672703.7 5093173.9 3805827.7 4425674.7 3080667.1 3731704.1 5750679.5 2794543 5974087.2 3776710.9 3214561.8 3604000.3 3725153.4 3080485.2 2834179.6 4273024.6 2727435.3 3811132.1 5316092.7 4267805.4 8202658.9 5361287.6 1427155.7 5484025.8 3654802.9 4328555.5 3508801 3690430.3 2701093.7 3938626.6 3802944.8 3918976.9 2492611.6 3640676 5040229.6 4128309.6 3096646.1 0 0 974230.1 1139970.2 0 3342413.2 3673387.4 6710266.4 4561948.4 0 2416165.6 3224111.1 2693320 3134173.2 1787397 5120973.2 4320476.9 0 6241816 3021533.9 4028288 3016050.2 4132994.2 5997483.9 4872266.9 5014348.7 0 0 4064080.9 4395276.6 2726354.5 5012692 2336293.7 4472838.6 4557721.1 1512239.6 4127109.4 4382986.5 0 3099348.8 2944395 4105013.4 0 4438197.7 4937401.6 5770380.5 3500251.3 0 2952809.2 3999380.7 2727703.9 397.8782_55.3 - - - - - 397.8782 55.3 4 397.9189_59 3278215.2 0 3460368.9 0 0 0 0 0 1406829.5 0 0 0 1685754.2 0 0 0 0 0 0 0 1560910.9 0 0 1168501.1 2506337 0 0 1297211.1 0 0 4336676.5 0 4172205.6 0 0 0 1505178.1 1774051.4 0 0 1381522.5 2076542.3 2609306.7 1379773.9 0 0 2812618.9 2305555.3 4996910 2208316 0 0 0 1923852.6 3360406.8 0 542401.2 0 0 0 0 0 0 0 0 0 0 0 1953510.9 2825047.3 0 1573551.6 2426360.7 2509326.8 0 1463203.1 0 0 1108269 0 5557725.2 0 2464325.5 0 0 0 650559.4 0 0 2461784.5 0 1328118.8 2000500.7 0 4451339.7 0 1299206.5 0 0 0 0 0 0 0 2254026.8 0 0 0 0 0 0 0 1464444.4 1291668.4 0 0 1242872.2 0 0 1602749.2 0 0 0 0 0 0 0 0 999801.2 0 0 3424337.8 2606236.9 1220830 2042987.1 0 1764514 0 0 2769115.3 0 1616446.9 0 0 5541789.6 0 4947591.4 1754795 0 0 0 0 0 0 0 0 0 0 1311110.2 2810110.8 0 0 0 2103291.5 0 0 1507149.8 0 0 1254075.8 1406135 0 1777346.8 870113.3 0 1063286 1660522.3 0 0 0 0 1099168.2 0 4528150.3 0 1404230.2 0 2639405.2 0 1337216.5 1151498.7 3958401 0 2578620.8 1214287.3 1697672 5335338.5 0 0 0 0 0 0 0 0 0 0 0 0 1192636.1 3523224 4442070.9 1422504.9 3858895.4 0 2210917.7 1485262.4 0 2198403.7 0 1877921.4 0 2668230.5 0 0 0 0 0 869346.5 0 2355569.1 1054622.5 3314562.1 1155838 0 1044081.9 1236231.9 0 3224833.3 0 4497111 0 1220263.4 4775284.1 0 0 0 397.9189_59 C18908 Chloraniformethan M+ACN+Na Unique NA 397.9189 59 4 398.2419_26.3 57181441.7 77014833.1 82138811.7 69859529 68969660.9 105175175.4 85436819.9 101654268 78108803.6 101293544.6 98628387.9 100510566.2 65824360.8 102421502.1 81880083.6 91967874.9 119950741.3 94735226.8 118350693.7 120906376.2 161516452.2 73656981.5 84847020.9 87230100.4 120958002 44891249.2 41625077.5 78493629.4 123127322 91890570.3 80155570.1 110046269.5 152346341.6 257588908.1 115435675.7 173894155.1 268541827.7 123028591.6 76521698.8 84933066.7 80884531.5 89927069.2 81646302.9 119802429.3 130973351.8 95300309.2 120867105.9 74710248.4 56348463 47058554.5 234810894.2 89839552.6 27072049.6 21929061.1 85219177.6 81627784.4 285526328 86983519.9 106777547.8 123674989.9 87348092.5 104268259.5 87242247.4 79846975.8 102742677.1 86466604.8 95376218.2 98463468.6 111053538.8 86746312.9 99516491 67950316.3 115812714.4 145211111.7 45356331.9 41468494.8 79742784.9 85245878.2 198108717.1 88183461.5 84095959.1 85243600.3 108591328.2 88508336.9 125840938.4 94060498.9 120930223.9 114782898.7 164793609.6 91930286.3 111345103.4 114835653.7 92540403.4 119554736.4 122455737.8 145726321.7 202177665 55483798 53309557.7 95250911.3 109856184.5 52461371.2 54337003.6 91527638.8 101347840.7 84014409 145612511.7 91331761.9 140638136.2 255670835.9 128357835.3 92324213.3 107806607.5 117772798.9 274426078 105227215 120774101.6 113541786.7 102928555.4 120314622 111317759.7 212885781.5 103140912 79134890 104141868.2 224664318.2 104316838.2 91238472.7 84317315.1 90839439.9 84430850.8 136167412.9 102591707.9 83475613.1 85180945.8 63287864 65667703.7 133153163.4 87320474.1 83344248.3 102927041.2 87875088.8 89882648.4 107749535.3 78737501.3 127414693.2 33433780.1 28929416.9 90311578.3 73271439 43351385.9 53280822.9 84702123.9 79102808.7 85854605.2 83060561.3 147866110 111219935.7 77301580.6 174176807.6 87802732.8 87778242.1 135618739.2 89747901.9 104631311.5 142024009.2 139948948.5 91112113.7 78094420.2 96652760.4 107890753.3 117842615.7 76953052.2 40705102.9 38990145.9 96979743 121392692.8 60933578.4 132010849.9 110129635.3 119643843.9 284075729.3 153811774.8 105822490.3 129893114.9 107698696 91725524.9 98961052.7 82351681.1 113411563.9 75010823.8 86433033.4 100411151.6 73367601.8 99525162.9 85509087.7 50530933.7 54383874.4 278142648.3 109165297.3 64822904.4 65892783 106180566.8 90594721.9 64672249.3 81256817.1 100446686.4 72393742 120564966.6 121838832.6 95072608.3 83735093.4 105556498.9 128868392.4 85785145 183930111.4 109567025.1 58644454 109167298.5 100764458.3 77659842.6 109112520.2 32793570.2 35319514.7 104962724.6 230533172.8 162510244 110830075.2 73073318.6 78363129.2 82320602.8 97230065.1 73090065.7 125888852.4 0 92216417.2 73316909.1 125730398.9 145886984.8 81395228.6 119615684.9 105106197.8 107349431.3 48347811 42255788.1 290248129.1 200233152.5 398.2419_26.3 C06497;C08518;C11298 WIN I(S);WIN 52084 (S);5-(7-(4-(4-Methyl-45-dihydrooxazol-2-yl)phenoxy)heptyl)-3-methylisoxazole;Belladine;N-Formyl-norleucyl-leucyl-phenylalanyl-methylester;f-NLP-ME M+ACN+H;M+2ACN+H;M+H-2H2O Multiple NA;NA;NA 398.2419 26.3 4;4;4 398.2746_26.3 0 63742990.2 0 0 62484847.4 98242067.8 66907840.3 83258530.3 55120756.4 39140592 96399511.3 96919315.7 68370041.5 94561167.2 83460416.7 64534068.3 114522385.5 87856627.5 105311767.5 108853213.3 138050763.8 53678121.3 80875149.8 81568250.5 107132989.2 51338194.3 0 0 76027284.5 60349587.9 80365572.8 0 133479467.3 0 101400619.9 142996075.5 0 109187318.4 75584539.3 79491076.4 83566839.6 84781663.6 49334433.9 104377087.8 116074834.1 88542378.3 78107163.8 76047634.9 0 0 194226633.3 80351746.4 0 0 0 69218327.3 0 81738676.2 94758764.6 117533570 33884302.7 98706998.2 75148503.6 71632513.3 92837794.7 76354832.1 82908390.5 85527502.7 102697290.1 76916667.6 88611764.9 27999026.6 104678126 129602675.1 0 0 0 0 79619278.1 42976059.9 58372495.1 72916956.3 98618329.7 73099003.5 114768884.5 88112482.8 0 110030955.4 150024647.7 80928190.7 97809120.1 105813579.6 81249849.2 111602699.9 112052756.4 131791503.1 0 44868270.4 0 0 0 0 0 0 0 82432404.2 0 89457123.4 139723510.3 0 126636687 94814442.5 106992006.9 0 0 105892131.5 121781823.3 115590303.2 100019857 116264267.4 114667082.2 0 104432941 82174770.9 107753613.9 0 68282446.6 93975465.8 83289836.2 88286162.8 0 138974376.2 102609994.5 41790262 83992047.7 46028717 65936907.3 9389059.2 87781663.4 83098293.3 100784222 91125516.9 92709584.2 0 49151876.6 125558592.4 30353132.6 0 89380718.7 64608964 0 0 83282498.7 76538303.5 82229854.1 76747759.8 146327250 109747398.2 73003915.6 0 82045401 84014728.8 139267106.7 90752822.1 98564335.2 139618594.6 137911113.7 85768780.3 71217141.7 95641536 64054484.9 77299044 74312181.2 18690329.7 0 0 119940721 52091602.3 0 106614683.6 0 0 0 102854475.8 129567993.9 107364122.7 0 98126701.9 77517356.1 47303513.1 67943030 81585531.8 100649159.8 65791196.9 95996113.2 79632824.3 37964483.8 0 0 117137441.9 0 0 0 0 0 0 100744555.6 0 0 0 0 0 115428623 0 87957017.6 0 0 59761579.9 115738471.1 0 0 0 0 0 0 0 0 0 77514473.9 78692171.5 0 100272284.4 76835262.4 11825668 70767425.1 94730198.4 43652103.5 0 0 0 0 0 0 0 0 0 0 398.2746_26.3 - - - - - 398.2746 26.3 4 398.2948_24.4 2444799.3 81936.4 0 0 0 0 0 919785.3 0 0 0 2367759.4 2929872.3 3459566.1 2970440.4 3005052.9 0 2756047.9 0 2990063.3 0 0 0 1080903.4 0 0 0 0 0 0 2382851.6 0 0 0 3524787.5 0 0 0 2487007.5 0 0 0 2148485.3 0 0 0 997375.3 2303349 0 0 0 0 0 0 0 2121365.8 1308090.5 4161946.3 2530466.8 0 728917.6 0 2710368.3 1962320.2 0 0 2575956.7 0 1452307.7 0 0 0 0 1863725.5 0 0 1247894.6 0 2434075.8 1179741.6 0 1562520.6 0 2810257.7 540322.1 2473190.9 0 0 0 0 0 3317693.9 0 0 0 0 0 0 0 0 0 0 0 3220051.5 1377029.8 0 2600379.2 0 0 0 1840084 0 1614752.1 1148928.3 0 1815580.6 0 0 0 0 0 0 3197548.5 0 0 0 0 2235913 1525177 0 2807913.8 0 1640212.5 0 3786258.6 0 0 159394.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1755951.3 0 0 0 0 2421175.6 0 0 1905837.7 0 0 0 0 0 0 0 0 1396290.1 0 3461527.5 0 0 0 0 0 1544025.1 0 0 0 0 0 0 0 0 0 0 0 740796.9 0 0 0 0 3234633.1 0 0 0 0 0 0 0 0 0 0 0 0 1779547.8 2005942.8 3386926.7 634590.3 0 2315542.4 0 1145894.3 2202343.2 0 0 0 0 0 0 0 0 0 0 0 1571268.5 0 0 0 0 3425746.3 0 1650713.2 3195117.7 0 0 0 0 0 1751588.9 0 0 0 0 398.2948_24.4 - - - - - 398.2948 24.4 4 398.3266_28.5 24630143.8 19882873.3 22521228.1 20526411.6 32526564.9 32588271.3 37593664.5 20338912.3 35297034.1 72239413.2 24564858.5 25262927.4 18836184 19150216.7 24167455.2 21984523.4 21434943.1 47192365.2 44700499.7 36367217.5 58628476.1 37964770.1 32748284.4 23865808.4 25942767.6 21307807.5 23034490.3 36708136.7 34136915 27654727.6 24189201.7 19207852.3 43119957.6 68220536 20309913.8 31550630.7 27472294.1 22768557.6 25456043.9 38508502.7 16836838.2 32787046.2 33369479.5 39444911.8 63205296.9 30275284.7 21991480.2 23262410.7 20929205.9 23406704.7 24244681.8 23749401.9 18562798.7 22714543.2 30140892 24797812 33594855.9 33171877.3 18814625.3 26144347.2 21777360.4 45863359 20764796.5 23218840 26728477.3 69988672.3 15142565.7 35146202.4 21589975.5 57759746.8 32580557.9 58628114.4 21101710.2 42481622 29786703.5 30465514.3 30592716.2 25032898.3 37653191.6 32325512.3 24458644.9 23823779.2 21009026.7 18468867.4 34335403.9 15096700.8 34122925.4 18786278.8 32309239.4 41180173.8 13501164.2 23750524.9 18388532.7 31274237 23620834.8 40673479.3 45308688.5 24312173.5 22114583 26944002.8 18781130 23362027.9 19384482.4 27770069.8 61635818.8 47622421.2 30275617.8 31372387.2 36765613.1 44350670.7 32463927 23169160.1 37255466.9 20382351.4 50393464.5 25840462 42190612.2 21347235.9 47431519.4 27750046.7 18059481.8 32205480.8 34168195.4 22605402.5 36853939.8 57559231.1 40732575.6 22299676.6 24980879.1 31703679.4 14987163.8 70526864.5 38468392 27680028.7 16522457.6 47345265.1 21270544.3 41124340.6 23360411.3 35716160.1 27624971.1 40479479.5 20292496.3 15857502.8 34549085.7 40746740.5 19193734.9 16400760.4 16641753.8 22457701.2 19635618.2 28520299.9 28447398.6 19021996.2 35581530.2 15817942.2 37472312.2 25641202.3 22882030.9 35417622.7 33873760.8 23277212.1 30134169.6 26228064.2 51409622.1 75302798.8 37604122.9 23926199.5 22836498.3 33084692.1 24712627.3 22022797.4 24954353.8 21997917.3 24588226.9 24645682.3 35112787.7 29083754.4 50399743.6 29275070.2 28899744.4 34758276.2 21207324.9 37849241.4 34637745.6 18735499.4 66367723.3 27637472.3 28859967.3 24416106.4 15099303.6 15631386.2 50803416.7 31903296.1 57866567.1 22262579.3 21666582.8 25382457.5 26273027.8 25458270.7 26663857.9 23137940 32304622.3 28004047.9 25970867.9 33326629.1 31042086.1 21718890 43442526.4 33214916.3 20722303.8 22596843.6 42357274.3 24724041.9 29456535.3 24317835 99883921.6 39415922.4 17905309.7 27224990.7 46179249 31942911.4 23459638 20189364.3 19710146.4 28747192.5 35497400 24517240 24096520 23687589.1 49178007.6 29653269.5 20785090.2 20881795.9 0 25480099.3 23905474.8 35881948.6 40094857.6 23816622.5 19686078.5 37330227.8 34823702.2 26824174.8 27821140.9 25908300.1 26899982.9 398.3266_28.5 C10778;C12967 Panamine;Tocoretinate;Tretinoin tocoferil M+2ACN+H;M+2ACN+2H Multiple NA;NA 398.3266 28.5 4;4 398.371_25.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1825942.6 2232941.5 0 2098272.7 0 2064215 2331963 1834250.6 0 0 0 0 0 0 0 0 0 0 0 0 13169299 0 0 0 2532556.7 0 0 0 2476485.6 0 0 0 0 1426602.8 0 0 0 0 0 0 0 0 0 0 0 0 0 1941951.4 1758813.7 4458181.8 13424689.1 0 0 0 6601483 0 0 0 0 1730963.4 0 0 993922.1 0 0 0 0 704101.5 0 0 0 0 0 0 0 1798321.4 1243275.5 0 1382766.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1328300.6 5652794.9 1465134 0 0 0 0 0 2699436.7 0 0 2041161.5 0 0 0 0 2106781 0 0 4442872.4 0 0 0 0 0 0 0 633068.7 0 0 0 7027836.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2554998.6 0 0 0 0 0 0 0 0 4898939.9 0 1424960.2 0 659945.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2234293.7 0 0 0 1449047.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2048601.2 0 0 0 0 0 2887860.3 0 0 0 1837555 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.371_25.6 - - - - - 398.371 25.6 4 398.6433_58.3 0 8947068.8 2581740 2015597.7 0 496144.5 0 2698694 0 0 3213338.9 0 0 0 0 3910397.2 346367.5 2130910.7 0 0 0 839472 0 0 1059646.2 0 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16795409.2 21483943.8 17595742 17019044.5 14385494.6 19993346.3 11876731.9 21140339.6 9372386.6 2237383.6 12786996.3 23419157.1 13597430.4 17381706.4 20780203.7 19610141.3 8949866.5 13462638.5 12964605.6 18342492.8 15236466.5 14451203.3 19223270.9 19732385.4 13252200.5 19669328.3 19263196.6 16140921.1 15220092.4 18609279 21430875.1 13366859.7 20977281.4 20442040.5 13718491.8 20365699.2 20283554.4 12976559.1 17035245.2 11514074.4 15454670.5 21700290.1 12648302.8 503762.9 14018895.2 20582914.5 27099347.5 19709245.3 16212230.2 15806381.9 17193447.9 16609504.2 17343645.1 13336275.9 8676779 11873233.9 398.7615_106 C17544 Chikusetsusaponin Ia M+ACN+2H Unique InChIKey=DGSOBIYFLJXVQZ-UHFFFAOYNA-N 398.7615 106 4 398.839_121.2 0 0 0 0 0 0 3605630.5 0 0 2226858.3 0 0 0 3280575.9 3019618.9 2441270.4 3768747 3332062.1 0 0 1915485 2934344.2 3540404.5 0 2217955.8 1766366.2 0 1713951.6 2161809 4009343 3130443.4 3726717.7 0 3170097.4 3445893.9 2488098.2 2055619 3922082.5 0 459746.3 2219115.9 3963537.9 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1548092.2 1757318.5 1478229.6 2503000.3 1656478.4 1774711.7 2649287.2 0 0 0 0 0 0 2289595.3 2680457.9 1589830.1 388091.3 1794242.2 1171770.8 2151118.8 4900245.4 233155.8 271763.5 4309805.4 4314000.6 373943.5 375574.1 1191154.1 3681839.6 2145208.9 1939645.6 1191395.1 603387.7 0 0 325683.5 1201801 1571904.9 1412305.4 0 3910277.7 6485017.8 1343820.6 3835960.2 4229927.7 2932205.2 4933498.5 1567382.1 3019690.8 6310244 633253.9 3812011 3709929.1 3276902.1 1678024 5221712.6 0 0 0 1356969.8 0 0 494510.7 542942.4 0 4963389.2 2821886.2 1614209.9 1953568.4 1422606.1 1843637.9 3242637.2 3940342.5 3355162 1350458.2 2199666.5 3124998.4 1909241.3 436780.9 3915423.7 2735372.2 4560392.3 0 2005155.4 1553212.7 10069338.1 4796616.4 3310181.7 2065964.2 205439.1 1732014.9 6044841.3 4026075.8 3694302.6 1157764.6 5666905.3 0 3078012.5 985809.9 2006424.6 2040166.4 2626488.3 2105245.1 3907364.6 1829928.5 3662006.8 0 1493361 4129.1 0 0 1629806.7 4384499.5 4756070.9 1369855.4 4244212.8 4710414.8 2384714.5 5044457.1 3863925.7 1520207.2 3501782.6 2002377 3818444 1708133.4 891246.1 2460816.8 6093695.7 3623079.2 2130052.9 442509.2 4983429.5 0 960804.4 1690084.8 0 2362086.4 3307494.8 463909.9 129856.7 4203202.4 2386506.8 316787 2881447.4 463214.9 3974292.5 0 64546.4 3401193.4 2205907.4 0 2581058.9 4131231 5228912.9 6229935.4 0 0 985562.5 1108794.9 0 0 0 1634080.8 3630472.7 1616101 2097450.2 4148857.1 6016704.3 1074538.1 2074619.2 2723068.8 734315.4 4391896.3 3714940.9 6148408.8 4072610.4 3937180.4 0 3050391.6 3382828.7 987608.3 2048132.2 0 0 0 4141191.1 1194401 3967330.7 2740162.5 1802816.9 3273544.3 1349670.7 1107619.9 0 2277676 2172413.6 7041014.9 3940500 3716950.4 4617172.7 2694261.7 3381205.2 2735691.5 2012423.1 394297.6 841308.8 398.8893_51.2 C19091 Haloxydine 2M+H Unique NA 398.8893 51.2 4 398.8969_38.8 0 0 2995676.8 3241157.7 5131600.6 4070611.8 3271939.8 4484441.2 3736034.1 3295490.3 5503623.5 1696652.7 3736824 4472321.4 7981011.3 3682381.8 2863570 5657890 6517381.8 0 3849606.9 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6661480.7 5185756.7 6067544.4 9145569.5 4873174.5 4489554.7 7980216.8 3103118 748668.1 3328964.5 917175.6 4063657.2 2730919.6 678391.8 2594896 8122537.9 3995995.8 3270847.3 7766602.2 0 843112.2 1578533.6 826504.1 0 445261.3 1982297 5707010.5 1447787.4 5031728.3 4280132.6 4249944 2978917.4 4665206 3283088.4 1697383.6 1702559.2 4533764.4 3271277.2 6146026.9 1734124.3 5577904.8 7373985.1 5844135.3 1982797.5 2058583.2 6372826.2 2731334.8 478782.4 3302293.2 3260221.2 7325440.1 4862660.2 3618367 6442656.1 3246060 8000500.5 2353447.2 9681728.5 3652150.7 10511995.9 4302219.9 4608400.4 5415648.2 4040564.1 8053973.6 3482678.8 6103362.9 522830.1 5759675.4 5254878.8 4021243.1 317670.6 233034.2 2230344.3 3096280.4 6591424 5195829.4 6892916 7996129.3 4709859.9 6822153.2 5469544.6 1342767.9 0 4220662.5 1157870.2 7764770.6 3349717.7 3756686.4 5190137.1 2011051.7 2956784.1 4441377.1 4015959 7256671.8 0 2221729.5 6042724.6 6295130.1 1931266.4 4352791.5 8315960.4 6392782.6 215631.3 3361532.6 3916116.4 4217026 1168963.3 4682215.7 5152586.2 7825698.4 2848614.1 5101471 6722857.6 2051218 5426587.8 614384.2 743765 563667.9 424478.1 398.8969_38.8 - - - - - 398.8969 38.8 4 398.9225_58.9 24158269 8159033.3 19767128 20832829.2 19161980.9 17785234.8 11547558.8 12749843.6 19735244.3 19067248.4 11514661.2 13474335.1 16229305.9 14131312.7 11427430.6 13509449 16943552.9 18473022.4 19284087.4 18861707.6 21307126.4 13661346.9 12018344.1 12064295.6 22179383.4 15391532.3 15276861.1 18157337.9 20239769.1 17112119 19135332.9 18030079.2 23217338.1 12466443.1 21239450.6 14326708.3 21517432.2 20104050.7 12015655.4 19505942.8 21876641.2 18712678.9 22022590.4 22072861.3 17494437.6 19531854.3 27724915.5 27328518.7 16438293 16008908.5 9169868.9 9702884.1 19106184.7 19548428.8 18251297.9 18564306.2 17393544.7 21898674.4 10828973.9 13877322.9 20674573.6 12660675.6 17195611.6 11415249.8 13252650 21243088.3 21486815.4 13720620.5 18519883.7 21510548.5 19583498 25106839.2 21930472.7 20664029.1 18896149 18165086 16671370.4 17310532.9 20589075.5 21084971 20929409.1 12759686.2 27556312.8 15505221.5 13129035.3 17926488.2 20182637.4 12969708.1 21643703.8 18309308.5 13562896.4 18537446.6 25432931.1 14253324.7 21639301.4 14403104 24134442.9 14402434.1 12754490.4 6222320.9 8144840.9 14373889.2 14514647.3 10059808.7 19447057 13159013.8 20090787.6 23112694.2 19121780.9 19008142.5 14712249.8 14476007.2 19148970 17120407.3 20388147.9 17417625.7 19825713.5 12088348.9 15566592.8 20080237.4 13982922.2 19526774.7 19474506.6 14226132.6 22696595.5 20486944.6 22858040.5 15559494.7 12330829.6 13996929.6 14344612.6 22333008 25120113.9 21112206.2 22006183.1 12802905 12725357.9 32896083.9 14072130.9 19329416 17182343.1 19605489.6 17004080.3 17284170.8 21926834.6 14359526.9 21033640 22286682.4 11726923 10024914.8 21700819.2 7653741.6 12916446.1 13098677.4 16262185.7 9463268.6 20236031.9 12498471.7 21533080.8 20223448.3 19755075.9 21130758.8 17474031.6 22607813.5 19387569.8 24790296.4 23889757.8 21598488.2 13769229.6 13704760.8 15687019.9 17100454.5 16187090.2 16813705.4 8825042.1 17163641.2 22328855 14581456.8 18990144.8 20923130.4 23311959.2 20302941.9 15959739.2 20873475 16142504.1 21735590.6 12535970.4 20903420.3 14185042 21719805.7 19576977.9 16454028.4 22181766.4 19150609.6 17715416.7 14834741.8 22199827.8 20984186.5 6289840.8 6940132.8 14686277.5 14187207 19460058.8 10199240.3 14618643.6 14266677 13756766.8 15605347.4 14486743.3 22953693 23454034.4 16693686.9 25656385.8 18204318.4 22471455 14977638.5 20622191.9 13578520.1 22911859.5 20434446.2 20619224.8 20460294.9 16850026.2 15097783.6 20769480.3 19249592.6 15251449 13781595.5 13813390.6 18663164.2 17258120 23938894.3 18448340.6 18690707.5 23779910 22801105 18775888 12896708.9 22478952.7 23364968.1 15753502.2 18741385.3 15907159.3 13458706.6 13061300.7 5538308.9 17361116.9 398.9225_58.9 - - - - - 398.9225 58.9 4 399.0149_71.5 0 3719514.8 1277875.2 1328783.5 0 0 0 0 0 0 438946.1 0 0 0 0 0 0 0 0 0 0 0 0 965685.8 0 1970769.3 1483570.1 2328309.8 0 1466102.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1627197.5 3562387.7 3714427.8 1585353.6 2464381.5 23111.9 0 0 0 0 0 0 1382023.5 0 0 0 0 0 0 0 0 1259038.1 0 0 0 3174708.9 1956364.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1165137.1 1027687.2 3389179.4 4435171.5 2000647.8 1379593 0 0 0 0 0 0 0 0 0 0 0 1324882.5 0 0 0 0 0 0 1190736.3 0 1825852.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2696904.2 1683705.4 4218041.7 2251325.5 2204889 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1091043.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1440680.4 625914.6 3149083 3870245.4 1047527 1114629 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1625318.5 1637967.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 700087.1 954700.3 2842859.7 0 399.0149_71.5 C06678 4-Sulfobenzyl alcohol;4-(Hydroxymethyl)benzenesulfonate 2M+Na Unique NA 399.0149 71.5 4 399.0865_60.3 3095866.5 5795261.9 14920479.1 14699642.2 5512182.3 4135159.5 11704503.9 10195639.1 5654591 6700928.2 8410412.7 8555664.3 5312133.2 6473824.3 8449373.9 6464933.2 5376104.6 6698382.2 6875571.6 7356827.7 5462825.7 7252151 6481974.9 6802032.8 4137706.1 20241197.3 19571191.6 14409389.8 6109455.7 4057275.5 6885264 5351118.3 4976109.2 6957961.3 8775377.6 8675467.4 4435716.9 5664422.6 10745230.7 7303375.2 2882819 4431778 4725641.7 6828065.3 7106903.5 7296684.6 4785825.6 3538545.1 18811557.8 19263913.2 3413443.3 4905450.9 19069640.5 18839981 5354375.7 3368867.1 6319285.1 8576986.3 6797502.7 6151179.1 6401904.1 4571382.9 9945508.8 9009708 10175237.4 5442396.1 3376720 8962866.1 5868366.6 5566909.4 3545600.1 5339914.5 4312398.8 4125541.1 18938304.4 17730456.5 6760146 8695930.6 4427494.1 6595742.9 4937906.2 8596755 5072984.5 8001217.8 12129289.5 6978405.4 3992942.1 6514363.8 5310628.7 8411772.2 6478360.7 5431749.8 9024590.4 3614781 7123525.1 8893287.5 4813579.8 17099331.4 16695163.1 4342005.2 4728690.9 18279492 17160572.2 13121590.9 3921862.9 9103771.7 5929139.6 5636406.1 3583882.8 4945232.4 7897645.1 9602242.6 6681033.9 8307173.5 6146198.6 6105831.3 4387555.6 10300280.4 8713913 5997642.1 7265318.4 6723268.3 3981886.1 17393149.3 3725311.3 4409446.6 3803473.6 8298969.7 9540931 8918958.5 8799157.2 4054482.9 5250116.6 5251051.9 4204571.8 8776356.5 9981054.2 1104111.5 6930135.2 7205090 8022248.5 3887469.2 9599997.8 7197246.1 6020682.3 8100501.5 20197808.5 19727372.1 5206400.6 3843636.5 15463736.9 12733571.4 8385777.9 9196805.9 5617073.3 7431144.9 3155543.5 10780169.1 6230116.3 3840588.6 5894659.5 2766776.4 5244981 3575904.7 1646518.9 6390720.7 4106112.6 5455251.3 10452600.3 7331477.5 8887933.6 5579946.8 8073829.1 21751632.4 16245862.4 6276401.3 6693318 10530890.9 6188738.9 8323946.5 4763499.8 6868282.6 7062063.4 5159205.8 11322502.2 5592823.2 13129460.8 6540794.3 11931047.8 2676518 4396664.1 8631283.7 4756525.7 6049075.4 6959531.5 9969537.7 18662763 17733094.3 4756683.4 3643103.1 17135201.4 16151508.8 5006053.4 6118296.4 13749002.2 9315012 12359849.2 8474868.1 11918328.3 3513991.4 3699677 5796826.3 5897558.7 8850751.6 5207380.9 7912628.5 6957064.4 7525418.1 4629283 6118536.4 4960413.2 4935891.9 17783515.4 17490818.1 5192100.3 6514310.2 6467265.9 9704626.4 9452021.1 5842356.1 7600809.8 8677983.5 6334473.1 6257565.7 2748594.3 4436374.5 6045941.5 12597489 4020078.8 3333009.9 8079168.2 2986420.5 6804399.2 16786593.4 16519201.5 3569719.1 3258104.3 399.0865_60.3 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 2M+Na;2M+Na;2M+Na;2M+Na Multiple NA;NA;NA;NA 399.0865 60.3 4;4;4;4 399.1227_24.7 1526099 0 0 0 1023795.2 0 605810.4 928928.2 0 2312037.8 847513.6 935954.3 1361880.2 835515.9 0 1366234.7 1331890.3 873107.6 923537.8 1793859.4 1786362.8 981159.4 644279 1026522.7 1147769.9 0 0 756127.9 1157200.2 545146.8 1436393.2 824767.8 1661700.9 2900632.4 839205.5 526350.8 1282446.8 1676188 1373643.3 1497867.1 641375.3 1595416.1 1206175.8 3154619.1 0 0 1756949.8 1694149.1 0 0 0 0 0 3385671.5 921087.8 841567.1 1493342.5 1107142.8 0 985485 1043663.5 0 904481.8 877274.8 957120.2 1561108.9 546421.7 1029329 1032341.9 1441553.6 939503.9 1832113.6 2977692.5 2532137.5 0 0 0 914552.1 857961.3 1907453.2 0 1103455.1 1858881.2 1471935.6 1036511.7 570211.3 866710.4 1271854.7 0 1224371 950561.8 915872.6 1127947.9 1440531 853567.4 1209566.8 0 0 0 2160877.6 0 0 0 558689.1 1844643.6 1874185.2 2043929.6 1611367.4 1936274.8 1565389.2 698913.2 867396.1 1193601.9 1071838.2 1390774.4 974835 0 1578874.6 1498157.7 904617 535558.5 1444870.1 1577809.5 0 1327316 2467994.7 0 520404 0 1067888 1017569.4 1181459.7 1795884 922275.5 1394474.1 0 1095343.2 577183.7 0 1746418.8 438758.6 2035884.8 404818.4 0 0 0 0 0 0 0 0 0 1105916.8 557738.9 0 1403818.9 1273424.1 1126897.3 1114277.7 1713441.9 674772.7 2367152 815731.3 1502906.9 807487.9 1383641.7 1170318.8 4143956.5 0 1449507.2 1176186.2 1036517.4 1129639.8 0 0 879936.7 1519271.7 1093364.1 1622590.8 732382.7 0 760874.2 1234506.7 1975275 1664718.3 1597677.1 783973.3 1133483.5 1566443.6 1352942.3 747968.1 1170053.2 878659.3 1323076.7 0 1391055.4 0 0 0 0 0 0 1297860.7 0 0 1636384.5 868289.4 3274846.1 982301.2 1634901 1489795.4 1245177.1 0 997080.7 1422725.2 1029624.9 2030079.4 1761769.8 1589149.2 924556.4 1780358.3 1598351.5 0 0 0 607302.9 674486.2 867323.9 1318502.3 1114579.9 1249237 1136679.7 1156153.7 1198994 643529.7 1037543.7 793044.7 749252.6 674146.2 1220076.3 611328.5 1098416.4 1153787.2 0 0 0 3244681.3 399.1227_24.7 C04425;C09288 S-Adenosyl-4-methylthio-2-oxobutanoate;Acroptilin;Chlorohyssopifolin C M+H;M+H Multiple NA;NA 399.1227 24.7 3;3 399.2142_28.2 0 7261753.7 8513697 4981759.9 0 0 0 0 0 0 17241728.1 0 0 0 0 0 0 0 5216609.6 0 0 1369457.4 0 7076824.5 0 2867152 4504547.5 9119419.3 0 14776033.4 0 0 5135035.1 0 0 5216392.7 6169403.3 0 0 0 0 0 0 0 0 0 0 0 4832012.4 3650447.4 6675986.4 5810497.3 3952979.9 8314030.7 0 0 0 0 0 0 0 3503516.4 0 0 0 0 0 0 0 0 3666485.4 0 0 0 12879276.5 6656376.6 0 0 0 0 2605300.8 0 0 0 0 0 0 0 0 0 0 4741137.5 0 0 0 0 0 7615573.3 12274993.6 7175025.3 5595321.2 17448439.4 1799762 0 0 0 0 0 0 0 0 0 0 0 9038921.8 0 5111894.8 6984394.5 0 0 0 6326657 0 7350335.2 0 0 0 0 6251202.7 0 0 4545344.5 0 0 0 2955031.2 0 0 0 0 0 0 0 0 0 0 11357571.1 2798866.1 7796449.4 9092742.8 10797248.4 13351483.5 0 5105346.6 0 0 0 0 0 0 0 0 3649679.4 0 8938980.6 0 0 0 3829819.5 0 0 0 0 7269622.1 1767917 4201938.9 3071355.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7540032.2 8155022.1 6972129.6 9755901.8 0 0 0 0 0 0 0 6080975.8 0 0 0 0 0 0 0 0 0 0 0 0 4381573.8 471190.9 0 0 10072873.2 0 0 0 0 0 0 0 0 0 0 0 6731211.1 0 0 0 0 4837254 4852437.9 8218182 0 399.2142_28.2 C18178;C18179 Resolvin D1;7S8R17S-Trihydroxydocosa-4Z9E11E13Z15E19Z-hexaenoic acid;Resolvin D2 M+Na;M+Na Multiple NA;NA 399.2142 28.2 2;2 399.2351_63.8 0 2513583 4263876.4 5835410.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5102070.3 5691014.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5836040.5 5345586.4 0 995530.4 7392822.6 7681698.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8695244.7 0 0 0 7118755.7 3585225.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2889423.4 2679756.2 13693149.4 11122649.2 3078312.5 3447694.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3466583.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6016742.6 7656352.6 13196093.7 4970144.2 16036553.8 2564449.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4651902.9 3209925.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7241623.2 3809766.2 11801931.3 0 3674317.4 4813524.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4903017.5 4434157.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3719141.6 4103362.4 0 0 399.2351_63.8 C10757;C11965;C17864;C19865;C20607 Calpurnine;Hoe 933;Avermectin B1b monosaccharide;Atractyloside G;Soyasaponin III;Tryprostatin A M+ACN+H;M+2ACN+2H;M+H-H2O;M+2H;M+NH4 Multiple NA;NA;NA;NA;NA 399.2351 63.8 4;4;4;4;4 399.2476_24.1 10228840.5 10859955.6 15574978.8 9383144 10488112.9 20239724.8 20654075.5 19924989.1 13943656.5 18154538.8 17772324.4 18644248.5 10942886 20605525.3 14858361 16409239.7 23629770.5 22722298.4 20827480.7 24688835.2 28810398.2 11990555.9 20321394.4 16583816.5 22873675.1 0 0 19160130.7 23219936.3 15117480.3 18401213.4 28891468.5 32049559.6 57292976.4 22115089.9 35487919.5 58548873.1 24882703.8 13976352.1 113094199.8 15852775.1 16304050.2 14737258.6 23642061.6 27338107.3 19134846.8 23854009.4 13844114 4303253 0 51292337.8 15704400.5 0 0 15887171.2 14794273.8 69788447.4 17866031.3 21465849.2 27927139.5 24935885.9 49334861.2 12805207.1 25837670.2 21836381.5 23234353.9 19643485.6 18576641.1 24545744.8 20978269.4 18755248.2 7929542.5 23603875.6 33664800.6 0 0 19075958.1 16156528.1 49665876.1 19070357.7 14912076.6 17154526.9 24409095.5 23421024.1 29042545.2 20070607.1 27174159.1 25786653.4 39271136.4 16365498.8 22522809.6 28461216.6 17473532.3 27563366.9 27665347.4 31908900.2 43499376.3 0 0 20910878.1 21854153.8 0 1334731.4 18623261.7 20564260.1 11122739.1 34549271.7 17089833.4 32978180.1 71997114.9 29955778.6 17418921.5 21209984.6 26246016.2 78856654.6 22814827.2 46561251.1 23286651.4 18447446.8 26205275.2 24767242 56240238.2 20949282.5 8493205.2 21592786.3 60862725.9 11727150.1 15209276.1 14666026.3 15613436 14841785.8 31349673.6 20114905.3 13896215.4 13983344.1 13114046.3 8760423.5 30608857.9 19138880.1 13715511.4 19192857.7 16862273.1 17972506 23451475.8 19020901 33998925.8 0 0 15981465 8538384.6 6373391.2 0 14887483.4 15443595.8 18065061.2 21404206.3 36712273.2 25330773.1 15696467.9 44611683.2 14365908.6 15698291.2 31382550.1 16162032.1 24239683.7 32036921 32270540.3 18193891.9 12231155.9 18724503.8 23364459.4 27574695.3 15281233.9 0 0 19405482 27189059.8 9225857.9 30992127.7 22570107.6 27477063.1 82567097.8 37821248.6 23484220.9 30821437.2 24845033.6 17937510.7 21090658.8 15196801.2 26654046.2 15696721.4 14731727.4 19470154.4 16108035.2 19914016.6 16446006.2 0 0 80144613.2 20736031.1 13297154 12684050.4 21976071.6 18011467.9 14112578.3 17861911.6 18956301.2 15918836.8 23097513.1 22999496.9 18670281.1 18018137.7 20545286.1 25019711.1 17762293.6 33798218.8 22151681.3 14044665.3 21568321.4 20155651.7 16835755.8 20650472.3 8727125.8 8664440.6 20822118.8 40042846.7 28291304.9 21722350.1 15253003.4 15979772.7 16614575.3 19856527.6 16106494.8 25183551.8 15588039.5 18649156.5 16173988.4 24138655.3 135999040.2 17682173 23412685.7 21615034.4 21428060 9337515.5 8762003.8 50078946.1 35350715.3 399.2476_24.1 C14446 Tris(butoxyethyl)phosphate;Tris(2-butoxyethyl) phosphate M+H Unique NA 399.2476 24.1 3 399.2507_106.2 3250643.5 2723148.6 1418324.4 463754.7 3418335.9 3161349.2 2517093.1 2197420.7 3138228.8 2168512 2392468 2721221.1 3012041.7 518380.7 2606279 3073332.7 1505045.4 3438015.6 2457866.5 3827878.5 2542332.8 2294253.7 2590086.8 2833931.8 3023014.3 380320.9 2468607.1 2304177.2 3618047.2 2913857.1 2215561.4 1262208.5 2370370 2942152.7 2299400 2213553.6 2150601 2557219.4 2471926.5 3749575.8 2377424.6 1711725.3 799806.3 3178573.6 1167194.7 1968368.1 2014825.7 1763486.8 1652619.5 2687782.5 2401744.5 2913346.1 3141774 3683329.3 2383027.9 2347730.7 971630.5 2723766.4 2595772.6 2025703.9 2020799 2351594.5 2827748 3305062.8 1678171 2631451.1 2098834.8 1704229.8 2284616.9 3003952.7 3326313.3 2418464.3 2838764.3 995707.8 1230896.4 2788927.2 3093172.1 1133678 1989478.2 3079989.1 2261454.9 2113641.9 561331.9 3073324.2 2266201.1 1396840.3 3442316.4 2366873.1 2292190 3374113.2 2114504.1 2547828.9 3249231 2686135.9 3359371.6 2949230.1 841016 2283597.9 3714061.8 966984.5 3545397.1 3564343.1 775340.4 2792667.8 3071832.2 3124383.6 2945017.8 2987963.1 2916600.1 1395710.8 1389629 1563859.7 3296379.2 2286465.4 1505746.4 709575.2 3300960.6 1512196.3 563870.8 1679358.8 2257629.6 2185522.2 1797440.7 1593879.3 3035457.8 2399787.9 2110590.2 2398871.4 3318563.9 2375328.4 1455275.1 3081180.6 2025797 3192070.1 3717733.2 2581170.3 1532930.9 1244481.2 2642276.9 2641873.3 3149535.3 2387516 1820509 3367210.8 2313421.5 1339270.4 2617843.9 2592282.4 3403091.2 1592287.5 3605395.4 1355003.3 2568566.7 2548305.6 2174888.9 1687147.1 3246239.8 3365497.4 2564176.6 2288126.9 2382567.4 1509867 3632461.4 1728568 2369225.1 3114451.2 1777164.6 3594544.9 2645013.9 3622895.6 2484253.3 3441250.5 1292155.1 825458.3 1927262.1 2391298.1 2522598.8 2959468 2098505.7 3117309.6 3602150.4 3193175.9 829819.6 2685483.3 2303569.7 1414254.2 3412881.5 1300801.1 2050066.6 1921922.1 715088.5 1769244.4 2452452.7 1587632.1 3094636.3 2540410.7 3371321.6 1729371.7 2397789.7 3687738.6 1559050.1 930686.3 2536670.8 3025791.9 2431550.6 434321.7 3031649.6 2263385.1 1304073.3 1526007.3 2808980.5 2399101.6 2733134.8 2637657 1546804.8 1075937.5 1228034.8 1373348 2511160.7 2306531.6 2153702.3 2675234 2225687.9 2847457.5 1415289.9 2021613.9 2236175.8 3044811.8 3715118.5 3095888.5 2994377.3 3062261.5 3790579.1 3513626.1 1360732.1 3046302.6 2425265.4 3108501.7 3590385.3 2101010.6 2103633.3 2234950.3 3476788 1983385.9 1350965.8 1910905.9 2559431.6 399.2507_106.2 C14446;C14947;C15046 Tris(butoxyethyl)phosphate;Tris(2-butoxyethyl) phosphate;17-Propylestra-135(10)-triene-317beta-diol diacetate;Pregna-51620-triene-3beta20-diol diacetate M+H;M+H;M+H Multiple NA;NA;NA 399.2507 106.2 3;3;3 399.2507_269.4 3544359 4589831.9 6638364.5 6355585.1 3093327.3 5004027.7 4440114.8 6695945.2 5094866.2 7427128.7 4860160.5 6574539.1 5705720.4 2747563 3124417.4 5531196.6 5911023.1 5954285.4 3762119.3 2833342.7 7313945.1 4479013.8 3777651.6 3744179.2 4459143.8 3918154.6 4365537.8 4902905.8 5535744.9 6863744.9 6722210.5 2092497.7 5060636.7 2427331.5 1518292.5 7051875.8 4530669.4 7228558.4 4056094.2 6042696.8 3389433.8 2942095.4 3041650.5 5241303.5 5217598.3 5025882.2 3926967.5 3167790.9 6743990 5652190.1 5131169.9 2938657.3 5343492.4 5568009.3 4744146.1 3102398 4744490.4 5409181 6864406.6 1793947.6 6606427 3679419.9 4084804 1860357 2201485.6 4848867 6557358.5 6817941.8 3470091.7 5449367.8 6658736.1 4525664 5108263.8 3466075.4 7718736.7 4821808.7 4341612.4 2868354.9 7300698.9 3208548.2 5394604.8 6210931 5009988.8 4200821.5 6559208.8 3800282.6 6163164.1 6224353.9 3510606.5 1572546.3 4869444.4 3682696.7 5322880.3 5066845.9 3825550.4 5957303.5 5362357.2 5119066.4 5965466.2 6534399.4 5332434.8 8000278.2 6394592.1 2297756.9 3230540.8 6165935.7 7396360.2 6291903.1 4297415.6 3946842 5287784.1 3278774.2 5542010.7 4571055.7 4324601 3662063.5 6596290.2 2474014.1 2870226.9 2955049.9 2988987 2730014.6 3068144 5489960.8 6134194.7 5152910.6 2152109.4 5751728.6 3665357.3 5526447 6392312.7 6908872.9 5097883.9 3409630.8 5216817.6 5458552.2 5085617.8 3109971.7 5151546.8 5805662.1 4727584.9 7850806.4 2854204.6 4531700.9 3765857.3 5710649.6 3770225 5510731.2 5953255.7 3728510.9 5252953.2 6409643.2 4089785.9 4747311.1 4895685.3 5310017.7 5856232.4 4849957.2 5826155.1 4259446.7 5559705.4 4905266.2 1645086 6539005.2 3017782.8 6740951 5273583.6 5746771 6113794.5 1901910.9 5264342.2 5941260.5 6970309 3325173.7 3514727.4 6140171.8 7337545.7 4483469.6 2952476.4 7387026.9 4675410.7 6143934.8 5057153.2 4429182.4 6248522.1 1807181 2408282.7 3971931.6 4087314.5 1842013.1 4961303.9 4773074.4 4568164.7 3628159.2 4388468.7 4690628.4 6016004.5 2309503.4 6561229.1 6271076.9 5883277.4 3045754.1 5611746.8 4054982.5 4756879.1 4504891.1 4516397.5 6550163.1 6694784.9 4811256.4 4437486.7 3537665.5 4057729 3187078.1 1954107.9 5928257.5 3328868.6 3413260.8 4071347 6286236.4 2651680.3 5218439.2 4187697.4 7309336 7082048.6 6893662.6 4946066.2 5714648.9 5787742.3 4621310.4 3278591.8 6562218.6 1713877.3 8137060.3 4892481.8 4174209.9 4959105.4 4862524.2 4887363 2356393.2 5329337 4450279.1 4522093.4 5882585.3 5470952.2 4150590.8 3285978.2 399.2507_269.4 C14446;C14947;C15046 Tris(butoxyethyl)phosphate;Tris(2-butoxyethyl) phosphate;17-Propylestra-135(10)-triene-317beta-diol diacetate;Pregna-51620-triene-3beta20-diol diacetate M+H;M+H;M+H Multiple NA;NA;NA 399.2507 269.4 3;3;3 399.2636_111.5 5902044.5 6891624 7168873.7 8812363.2 7108743.8 5206586.2 7553375.6 6159243.1 8149930.6 7674935 8572052.2 3998212.4 5628564.5 4932416.5 8656758.3 1833639 7988918.6 7506264 7167083.3 8039564.8 4417286.1 9939955.6 7903833.7 5886447.1 6701392.3 7264013.5 5652469.1 7665630.8 9616474.2 6816081.7 5056339.6 9131496.3 3790319.5 10211557.5 8180306.3 7488887.8 6589040.4 6646756.8 7807780.9 4410141.1 5200458.7 4231450.8 8651462.2 7377651.4 9164367.4 11540863.4 8622009.5 8481767.9 9189064.6 9898584.6 14397129.9 11587945.4 10140037.7 8235648 6371703.9 11339334.1 8224561.7 5915749.3 7162509.8 6097001.9 6984566.1 7584770.8 11049063.2 6720663 8356720.5 10651689.5 7460110.5 8321737.6 9512569.3 8296988.8 9802029.1 7244613.3 7026555.8 8204513.9 5980125.4 7422416.1 7136714.8 5358055.9 4281629.1 7415723.6 9135988 6121968 4964584.1 4854139.2 7977900.7 9393050.6 7950211.2 5692789.3 6785210.5 4513365.7 6455417.2 3969677.6 6383284.7 5048396 11519264.1 5848183.1 9026448 6443050 2024776.8 8121265.3 9458545 5625110.2 7757075.5 4124973.3 7175438.3 6995934.5 7290138 6312107.2 8986466.2 5297291.3 8074855 6705172.8 7492927.3 4408059.2 6289314.4 5928941 3912367.2 5607907.1 5066034.1 5090277.7 5953600.4 8279857.6 7253489 9083651.1 9112470.3 8513417.4 7738339.6 8729343.8 7389062.8 6446207.6 7569799.3 6465551.7 5933041 8340103.1 5327326.6 6607353 4716198.7 8076392.9 5606395.4 7078324.9 6316102.6 7941447 7708650.6 8626265.3 4568060.5 9563923.2 15176054.3 12330191.8 13087270.2 10504984.5 5487016.4 5550869 7083145.6 3930492.6 7998607.8 5224503.3 5704620.8 7786235.7 4437888.8 5757740.9 2462496.2 7035712.9 3016585.5 6360186.7 2329559.5 9336916.2 7282954.2 9000189.9 8961017.2 8598860.3 9916450.1 6088385.3 4113038.4 6628073.9 8598746.2 6898619.5 5540209.8 7993460.8 7962737.5 8383095.9 6472156.7 7348086.2 8071449.5 6874886.4 8555726 4483338.7 9534023.2 7038991.2 5224208.1 4001668 8857873.4 5823720.4 5398654.8 7958617 6231559.9 6064932.9 11976987.3 9586332.4 10432030.7 8691347 8446742.4 8048266.2 8722787 5955730.5 7365323.9 8500708.8 3916240.2 4976359.4 3800946.3 5927785.9 7874908.7 6888401.1 5270965.8 8698901.7 9736496.4 6197351 8439925.9 9615651.3 6944845.3 6418128.6 8271177.3 6878546 1030422.2 3977277 8530273.6 10364437.6 5169518.6 3686294.3 9983068.2 7054658.1 9149487.6 7128059.4 6592026.5 9176181.9 8719706.3 6280969.9 6430090.8 11975854.9 7809023.7 8070928.7 7240987.3 5269113 8744555.5 6895721.6 6226841.2 11407879.9 7914683.7 399.2636_111.5 C20692;C20695;C20764 9-cis-10-Apo-beta-carotenal;all-trans-10-Apo-beta-carotenal;Phytyl phosphate M+Na;M+Na;M+Na Multiple NA;NA;NA 399.2636 111.5 4;4;4 399.2647_27.2 2987417 631212.9 9640799.1 8864576.2 1347610.1 1600083.3 1761289.7 556169.2 3939457 1992013.6 1367901.9 3526649.5 2260728.4 1067184.8 1789560.3 1145277.7 3667102.8 1226125 914801.5 1991056.9 968969.1 1777206.6 761425.9 512265.5 2051782.9 5129494.8 8180097.4 996348.6 3899572.2 2381760.5 2022623.9 1640187.8 1918434.7 602835.1 4855216.9 1004035.9 2675501.4 3040498.6 3789109.6 808291.4 4135322.7 2993828.3 750723.3 3830437.3 2549827.6 969259.1 760015.6 1048580.3 8875373.7 9918428.9 2631774.6 0 10471518.4 4215409.9 134447.1 2256106.5 2042546.6 3276890.4 1650298.6 3497481.3 2154023.4 3252353.1 1613590.5 623942.6 2378386.3 3121115.8 1229863.6 3088651 2206066 3524772.6 1572918.6 100190.8 1325356.4 2504944.2 4676441.3 10285783.3 884262.8 1183772.6 1222176.9 2773209.8 4809007.5 1649120.4 4363058.3 4299977.3 2005807.5 2013141 187947 639651.1 1325237.9 4084336.8 1331384.4 3991119.8 1759057.7 3681325.6 1996245 216264.4 2798100.5 7816514.9 9538309.5 250888.4 0 7423721.7 3336690 1514881.4 2111599.1 921552.7 4535513.5 5424138.4 4152198.2 2375043.1 4944907 0 0 822945.9 0 1699952.2 941563 1852535.5 620566.2 2636306 2356640.1 191826.2 2305900.2 6343315.3 1174685.7 791263.4 4459168.4 367115.3 2531031.8 0 4212649.6 2304324.1 0 6588629.3 4515969.8 5924026.9 7503742.9 3436012.3 3583419.2 9122059.1 2629885.1 2965778.5 1195998.4 2901897.6 3720686.2 1399887.9 4332592.7 5056736.9 629640.1 2398246.4 5928196.8 7329731.3 2154947.7 2904445 5140990.6 2771325.6 3932937.9 1135639.9 1525232.2 3784140.2 1712286.4 974944.4 4853679.5 508098.4 1192324.6 793385.6 372621.1 1216526.1 2283435.7 4727533.9 384135.9 4588025 1935956.1 8308318.6 10112704.9 398494.7 3882850.6 1297946.5 472541 404955.3 5481203.8 1533389.8 273295.5 225665.3 827040.4 220212.3 917060.7 2641090.9 1254326.5 2416636.5 5353262.3 1872576.8 2111705.6 1648005.9 337099.6 1309350.4 8711380.1 4111919.3 2696214.7 2414136.5 8810348.5 8675578.7 1711029.2 1997432.3 1757878.9 7178.1 4789471.3 1856994.7 3683124.5 510302.4 1675289.1 1688444.9 3080061.1 1829139.6 1577606.9 2672998.2 134482.5 0 4656046.2 357373.8 3308416 4241206.1 3277891.7 6554977.8 4890914.7 615959.2 597861.7 3489107.7 3386188.1 3528524.1 2777482.2 2416253.8 1183866.3 1618024.8 1113650.8 1875398.6 940729.1 862196.7 859662.4 3604119.9 2111886.4 3501254.9 736947.1 8644553 10209524.4 1594870 1216974.4 399.2647_27.2 C20692;C20695;C20764 9-cis-10-Apo-beta-carotenal;all-trans-10-Apo-beta-carotenal;Phytyl phosphate M+Na;M+Na;M+Na Multiple NA;NA;NA 399.2647 27.2 4;4;4 399.3293_28.3 6740368.4 7278961.2 4035119.9 4235373.7 8127857.9 7835626.7 7656105.3 6743415 9510292.7 13461700.5 17306172.3 7554740.2 7611843.7 6304113.5 8967799.2 7003451.5 6788652.5 10668908.1 10479889.7 8124712.9 10864913.3 8813294.9 8428487.1 9743428.9 7673049 5928595.4 5264633 15756903.4 8144508.4 14817145.4 8217736.8 4917703.5 53765069.8 13840228.8 5530381.1 40148218.8 9895571.8 8899616.1 7481504.1 10123803.5 6724700 7728838.6 8288644.9 9468165 12255458.8 7524427.2 7026601.4 7565779.6 4272824.6 5186419.1 9452121.1 7798795.5 0 0 11338505.3 7618395.5 12969741.7 11763639.1 4349688.5 8653257.9 5980339.3 19700534.4 2674911 11464417.3 6174598.4 17245522.6 2202510.1 10775492.8 3639228.6 15124352.5 17552349.6 21073726.2 7568782.1 14795586.8 930086.7 5824127.9 12293625.1 7019524.9 12244755.2 9954737.9 12807726.5 4035185.8 6008015.4 5305341 12210421.4 2583639.9 12354734.4 5766971.8 11117775.2 16891455.6 0 13169833.8 6321004.8 7779770.3 8643359.4 13284706.6 18765774.2 2531317.8 1766386.7 18259440 5005489 0 2123487.8 6600083.3 17555655.4 16148043.9 7133346.3 12705072.9 9532909.2 9517363.5 7412162 8060922.4 12176251.6 3200942.1 24211226.7 7425906.3 18635898.2 25753488.5 14164934.9 8993990.8 2981293.4 38974998.6 7509994.4 24578.7 7857097.7 15213641.8 9795152.9 4749895.9 15415328.4 8539669.2 3807754.6 20459005.5 5847678.3 10632848.5 4266989.1 13383247.3 5510671.7 0 6938519.2 10350614.9 5965152.3 11413068.2 5810765.2 3902819.1 5586456.1 11642067.7 0 0 3688884.8 6194299.1 0 0 9209679.1 6071899.4 4463873.2 4198715.4 9670020.4 9305036.2 6676843.8 9512519.4 9969758.1 4516924 17120636.5 10995736.6 14055144.4 17542177.2 12674504.9 5874019 17022317 6277857.6 6823041.3 5878626.6 8959164.3 0 0 6972596.4 30290999.8 12043103.2 19755995.8 6393829 12090752.1 12019998 10155789.2 14710171.8 12048175.6 5180710.3 19372106 11423733.4 10935371.6 6060079.7 4891958.8 5962799.2 18236292.3 15354297.5 20869717.9 4348723.8 0 33240.6 14217753.6 12686755.6 1494631.5 0 8580359 3923713.5 10029412.8 14504119.1 5521350.2 3754121.4 14504895.1 20205718.8 4397242 5139995.7 9765820.5 7946759.7 9120003.2 9543552.7 33071177.2 13720907.3 6216246.8 8981892.4 13946516.7 9147022.8 0 332814.8 4432094.1 13265558.1 22303087.4 7754796.7 9756483.8 6910068.2 13734968.9 12375193 6264420.5 7145730.1 0 7194386.4 6995084.7 9255999.1 31184097.8 4442207.3 6638229.1 11363233 13867875.3 0 0 13692361.6 8162950.4 399.3293_28.3 C10576 Cannabisativine M+NH4 Unique NA 399.3293 28.3 4 399.3465_24.2 2045538.1 2347492.5 2193671.4 1992622.9 3231924 3481079.4 3843702.3 3547572.7 3228513.2 3076057.6 2962665.9 4001998.5 2982748.8 3248886 3985693.8 3402715.1 3738963.8 3553686.8 3425354.6 4087381.1 3557619 2393450.3 3293207.3 3678943.3 3920784.4 3368952.3 3055190.5 4063470 2595299.9 3707172.1 4125682.5 3872142.9 3210887.7 3429372.7 4747289.7 2000968.7 3739959.6 1854286.9 478243.8 5149462.5 3337710.1 4204127.5 1246952.4 6112550.6 2411723.1 4335139 5115909.7 1066610 3739566.3 3512515.8 4453590.3 3446930.4 2973954.6 3572423.8 965034.9 1771830.6 2540798.3 3009530.7 2760550.8 3124657.8 4197467.6 4084420.1 2138701.5 3416071 4087732.5 3801850.7 2650780 1937786.2 5087044.7 3258029 3608835.7 4404179.1 3062467.6 5573478.3 3565608.3 4170901.5 2319618.2 2401310.4 2256206.5 1266480 4252469.9 4301001.9 4316446.7 3955211.8 3316842.2 3882796.1 1915778.9 3788588.5 2241891.9 1553589.6 4744280.9 2704351.2 4151578.2 4363506.6 3226780.6 3806119.1 5596692.6 3793989.1 3686884.8 4408357.8 3745617.9 3215495.4 3661965.1 5913346.7 5989309.7 4236885.7 3785837.9 2923056.2 4202114.1 2108600.7 2631667.5 2170697.5 2969935.4 2678621.3 2948721.3 2452920.6 2643209.3 3778779.1 3643231.2 1580437.4 1627999.6 2715974.7 2202268.3 2111687.5 2853779.3 1202595.5 3565070.1 4047615.2 4674562 2536913.3 3194845.5 3035419.4 3738618.9 3259692.8 2950020 3273481.5 4061685.9 4029796.1 1744546.1 3458666 4609493.1 2548633.5 4499224.2 3854945.5 6112116.2 4267363.1 3719149.1 3379161.7 3951150.6 3456600.4 3204350.5 2990757.5 2750301.8 3431981.6 4697970 3635036.1 3581680 3299091.4 2633978.8 2684431.8 1390128.2 1856017.6 4647786.4 2393565.6 2676464.6 3844121.2 3996102.8 2365258 1870454.6 3473835.9 4199726.2 3771731 3308333.7 3789541.5 3838369 3704227.5 2134237.8 5601304.1 4423339.4 3144418.1 1587181.2 4326453 4705064.6 977138.6 3734521.3 2467420.2 4890942.4 4405085.8 3754703.8 5779369.8 1808590.5 5315345.4 3195661.8 2693506.8 4356591.7 3625170.2 4073848.9 4067676.1 3681661.2 3772444.5 3418620.7 2948844.9 4524090.1 1099454.2 4425427.2 2494032.4 4760987.7 3387440.3 1298378.6 3711083.6 1669147.8 4756310.7 3112937.9 4959567.2 3054724.5 3874008.2 4743892.5 4962361.8 4751327.9 3553149.5 4178147.2 4799689.5 4237643.7 3668806.2 2812044.4 4313806.8 2481763 1001579.4 3737636 2817710.5 4242567.6 3023610.7 1659498.5 4684584.1 3786243.4 2834773.6 2924588.2 3663916.4 4240520.5 1976069.6 2428523.2 4462349 4103254.3 3334932.8 3503545.5 3962787.5 3048416.4 399.3465_24.2 C19438 Lauroyl peroxide;Dilauroyl peroxide M+H Unique NA 399.3465 24.2 3 399.3469_223.8 2566639.7 4986224.3 4035306.6 2462121.9 1529363.6 5529714.3 6960453.3 7457657.7 6316313.9 3051661.5 3582388.2 6881264.3 2878383.2 4310364.9 3302269.1 4988786.6 5561962 7200702.1 9905031.2 6779198.2 5555692.5 7510500.2 8182965.5 8958355.7 4875659.4 9568823.5 9604196.2 7262641.5 3663571.6 5167724.1 11967774.5 5799265 7007185.3 5441423.5 9784269.7 5036141.9 8288114.4 9591889.5 11369331.8 7010846.4 6647523.9 5424829 3770595.1 6500365 5190351.5 7125929.2 5954132.3 6703530.7 7266251.6 7247215 7168738.9 7350388.5 8939482.6 9223301.7 6206924.7 6700488.5 5301148.4 2381142.3 5469440.2 4327951.6 2439298.8 2903482.3 3425117.5 8097989.8 4496918.4 9763442.9 7371656.9 7690186.4 4740864.4 8031137.8 4629407.5 7741093.5 6436222.1 6379623.7 4632251.1 13861629.8 3891597.7 4614544.3 3040463.1 5460532.9 5039597.4 8767484.8 4658836.4 5603257.7 4925536.7 8728690.7 4731487.7 5594070.7 4427042.5 5745364.5 5452161.3 7746743.6 8722082.5 6223521.4 7147033 4215389 8622712.7 12596486.1 7406205.6 9435443.5 12870817.7 10843548.1 9007361.9 8680425.5 6625207.7 8485532.4 6511019.5 6489665.2 7280679.4 1021647.1 4158936.7 1973085.7 8130131 4423158.5 4231208.3 8234694.8 5442326.5 7972767.7 6495231.9 1823390.6 6271866.6 4640267.4 5502727.6 5652571.4 6033961.9 4693565 4670549 8526611.5 5619559.8 6069263.8 5210792 6798947.8 3065625.5 4401987.4 4485978.3 9062951 5573363.1 6774871.1 7161524.9 5370105.7 10252851.7 5825543.6 3653540.1 4263868.2 9261937.9 3795641.7 9496388.7 8923466.3 9293725.1 10004235.1 5247582.1 4242278.8 4065005.2 6239936 6520003.2 4817685.7 6057518.6 3072052.8 4421896.9 4259983 8448217.2 2538758.4 6392189.2 5335194.2 7543314.4 3793786.2 5960003.7 1332223.6 4210708.4 9983290.5 3920944.9 7253200.3 5191698.3 7777139.9 10871628.2 7719664 5793678.4 7627159.8 9277714.6 9744314.3 6268489.6 8736689.8 3153275.2 1733432.3 6660087 4926912.3 6357900.6 6822266 7779529.7 5327443.1 8554203.7 5514606.1 7914710.8 8038998.9 11986883.8 4756656.7 5508269.2 8713700 8841810 9089174.6 5775055.9 8739013.4 8730598.5 7304533.8 8391588.3 4888468.3 6108229 6112937.7 5070984 6977769.9 5433905.7 5304910.8 4677261.9 6092009.5 7621390.4 5204336.3 4982261.3 5195870.9 5133840.9 6649565.1 7332675.8 7450209.2 15346748.9 6604514.3 7103504.3 7353334.3 13916619 5019089.4 3418811.8 7043717.6 6660895.6 4981822.3 2447843.5 6829518 3504167.8 8639900.4 5466239.4 6616583.1 9756686.1 4975996.4 2988304.6 7338058.4 6558249.6 5611071.2 5886912 4371050.2 3029856 399.3469_223.8 C19438 Lauroyl peroxide;Dilauroyl peroxide M+H Unique NA 399.3469 223.8 3 399.769_110 2571473.4 2117729.2 5418277.4 4300184.7 3597627.8 1234190 2412592.2 3203490.1 2801585.1 2905038.1 1882712 873637.1 2263001.7 927872.1 2918251.2 379255.4 1903061.2 349169.7 2953193.9 220541.9 1589994.3 2203632.7 599499.7 2226890.8 39689.5 1101525.6 812685.5 938185.8 876628.5 1315751.5 1631104.9 4103464.7 1034059.6 1372909.3 2276769.8 2496997.7 1585088.4 619635.4 4101142.5 0 2079005.5 2864844.2 397775.8 1185408.1 3979604.3 573154.7 1774447.2 1874051.6 3405967.8 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676936.6 2344412.1 0 271134.5 1530959.1 341557.7 3157790.9 3332365.8 1301107.3 776615.5 3527483.3 2847606.5 843852 281648.8 1392894.3 530951.1 590050.8 461731.3 398996.3 2457869 566031 643280 500243.7 1355759.7 0 575211.1 1867568.6 837386.8 164054.9 1304275.5 935532.2 291252.1 3815842.7 303278.1 469449.9 505872.4 1142604.6 3286894.4 796432.8 984325.9 586529.6 1152851.4 361989.1 187479.6 3308889 1847874.4 0 602873.3 587314.8 411685.7 0 1311532.2 654945.9 402628 862392.4 3406147.8 3867698.4 349647.1 484307.1 3239081.1 1464810.3 2599138.7 1351106.1 378826.3 999196.7 266246.6 1358097.9 458000.6 275263.9 756734 273429.9 921442.9 0 361323.5 278712 279794.7 0 1644274.4 911834.1 788448 0 1019113.5 2942843.3 2471852.4 550733.7 924449 758779.9 288690.7 723536.7 371406.3 152693.5 944456.7 484943.9 2486506.2 401091.3 1797132.7 742758.6 2458505 78951.1 227549.6 1579740 500302.6 860846.8 604525.7 736822.9 4517786.8 4546388.7 1734778.3 768846.7 4247587.1 2920832.5 401743 393654.7 1527655.3 1233935.8 502565.2 587883.1 2464726.7 1132889.8 301420.2 278111.4 1627838.6 1534774.5 692820.4 1342160.4 147444.4 397270.4 125149.1 1338180.8 176940.2 308255.8 4010007.2 3136039 616408.3 742117.9 758333.9 1506795.4 1016721 666830.2 413850.9 398669.8 0 317349.6 0 224012.8 0 2766826.7 963662.1 0 0 0 281329.5 2903278.9 2611347 668049.7 0 400.0899_69.1 C11718 L791456;Etoricoxib M+ACN+H Unique InChIKey=MNJVRJDLRVPLFE-UHFFFAOYSA-N 400.0899 69.1 4 400.1691_29.4 46356032.3 1920651.7 1389153.2 1999672 0 0 0 0 387911.3 0 0 0 0 0 0 600731.4 0 0 0 0 830347.7 0 0 0 0 2645525.9 1587292.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1630803.3 0 0 2173385.7 3086873.1 2477742.8 3161987 3040296.5 3168105.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2337933.7 1860307.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4032460.2 2513001.1 2874876.1 2491861.6 1751011.2 1536344.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3959270.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3636277.8 4005049.9 2924464.8 4140770.5 2029323 1155086.3 0 0 0 0 0 0 0 0 0 0 0 0 0 1406214.3 0 0 0 0 0 0 0 2797043.5 3641048.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 577632.9 7476035.2 8245520.8 4361261.2 2248455.6 3512309.9 2527407.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1417213 1136638 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1811296.7 1898736.9 2270857.5 44749158.8 400.1691_29.4 C07585 N-Acetylisoniazid;(N)1-Acetylisoniazid 2M+ACN+H Unique InChIKey=CVBGNAKQQUWBQV-UHFFFAOYSA-N 400.1691 29.4 4 400.2117_109 0 0 0 1354436.7 0 337662.7 0 296742.9 0 0 316296.3 0 0 434861 0 444027.7 289031 0 0 0 0 152965.2 280798.3 0 398507.8 0 0 0 367246.8 171111.8 0 205944.4 0 0 0 0 256615.6 342671.2 246818.3 269894.7 327199.9 774944.6 223955.9 0 548382.6 314924.3 405889.9 346130.2 0 0 0 0 0 0 0 63563.6 0 0 610937.7 487473.1 0 0 309676.9 0 0 0 349522 0 0 0 338817.9 565965.2 340566.4 504204 0 0 410258.2 0 0 0 472395.6 0 338626.8 241224 151219.4 0 0 316535 113690 249205.3 314592.9 461555.6 524162.6 0 422918 0 507648 0 0 0 0 0 0 545436.9 0 0 321906.2 491788.5 413339.5 303853.4 0 444185.7 0 0 391370.1 0 0 0 0 0 234594.4 277869.5 0 535992.1 0 192948.9 0 394952 283044 0 367087.8 1083092.5 257476.7 0 313148.5 0 0 476434.9 509840.4 458452.9 270866.3 0 0 298496.6 287525.5 0 0 0 0 682849.9 157513.1 0 119073.2 0 0 0 0 0 265822.4 147970 0 0 0 372387.5 0 0 0 0 0 577953 0 0 0 0 0 0 441862.1 0 0 0 435580.9 0 0 0 0 0 0 332423.9 0 845013.6 0 477317.4 0 117071.2 0 0 0 0 0 0 0 0 0 0 0 0 0 289509.9 0 0 269879.2 427181.1 0 360009.7 0 263541.7 0 295365.1 0 0 0 0 0 0 540470.6 0 0 472136 361394.4 0 0 299005.8 0 0 0 0 0 0 0 0 262435.8 571814.6 0 1261276.5 0 0 0 400.2117_109 C07339 Quinacrine;Mepacrine M+H Unique InChIKey=GPKJTRJOBQGKQK-UHFFFAOYSA-N 400.2117 109 3 400.3423_28.7 65032533.6 60152656.2 68267796.6 60420905.4 85753550.3 68518896.4 81844632.1 82296956.8 89133610.5 153336612 61132123.7 93950174.7 77142512.7 61124457 73586619.5 78233022.9 76584910.9 117109535.9 136754194 97271251.1 84499768 92810756.2 67665929.1 70923788.4 87965929.6 67120798.6 58122666.9 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M+2ACN+H Unique InChIKey=AERBNCYCJBRYDG-KSZLIROESA-N 400.3503 211 4 400.3788_23.8 0 750001.6 383734.4 0 736528.8 948780.9 639195.6 904128 682389.3 822844.5 627991.3 838499.8 747313.9 1129620 985886.9 789385.1 634271.5 894366 846110.9 1096360.8 748313.9 683810.7 766592.8 2352728.2 3929489.6 0 0 0 858174 752852.1 722310.9 1110630.7 653005.7 580770 965865 790774.4 752092.6 790658.4 1199505.9 1124171.8 812531.6 1208189.3 819823.1 847159.4 1070038.4 5002913.1 739628.4 1698705.6 1045012.3 579185.6 621605.4 348140.9 499931.3 199970 1028178.9 631927.2 571834.3 638253 857800.3 693004.7 591636.7 3562199.7 2248309.3 3319079.2 777955.4 1147327.6 608767.9 638266.3 1180123 1411717.9 762136.9 3211016.3 1330359.5 436066.1 601754 0 2698450.1 1524743.5 553012.2 697445.6 589702.2 2162745 847765.6 686094.2 558409.6 554081 492532.8 732072.1 986954.2 875194.9 724521.5 706970.7 533947.6 717451.6 706567.7 993833 674553.2 1069516.1 0 633977.3 568687.1 0 0 897714.4 721317.7 675180 1205276.4 717643.4 617443.6 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1166733.1 1218346.3 783124.6 0 1440254.3 0 1562814.1 1384739.2 0 0 1301583.4 0 0 0 465148 2369273.5 2197619.1 0 0 1386358.9 2021217.7 542720 754726.5 4805238.8 521273.5 973161.3 2694756.3 717862.2 0 3713452.1 1138665.4 0 0 0 0 1845631 0 0 0 1506161.8 0 2126249.9 2068919.9 0 516317.5 637801.9 353918.7 0 410688.4 0 0 0 0 0 0 0 2825969.4 0 0 0 0 0 0 0 0 0 0 0 0 0 328500.5 2450040.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 841786.8 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 845108 0 0 0 0 0 3149849.1 0 911008.9 0 0 3119975.7 0 3400142 0 0 2795454.5 0 0 0 0 0 0 1925572 2964891.4 1022490.6 346772.8 1326813.7 0 3947084.3 0 0 0 3692517.5 0 0 1296563 0 0 0 0 0 0 0 1062400 0 0 0 1841903.1 341934.9 479625.6 1708122.7 0 0 1707559.9 0 0 0 0 1167441.4 0 0 0 0 0 0 0 2611762.2 0 0 0 1388074.8 0 0 400.9147_52.9 - - - - - 400.9147 52.9 4 400.9198_58.4 30779108 10858598.9 22053854.9 25173519.5 27737588 19126135.3 15218566.4 15928161.8 20896926.2 21655972.1 13674730.3 16892362.5 20658907.8 19196432.7 14130314.7 17200935.5 19355253.5 20831229.6 19703733.6 20766526 23347830.6 16981692.1 15377618.1 14571549.4 22922899.4 17532949.2 17588312.4 21322880.3 20813182.2 20221654.4 22948400.6 20727050.4 24662794.3 16688809.1 23884904.5 17028680.1 24569587.3 23075826.5 14577090.6 20205132.8 27875602 21803368 26384758.7 31999549.8 25666521.3 25358224.1 36367499.1 34543312.6 15317204.7 15366538.6 18253807 12269717.2 19779727.1 20273004.5 21351839.3 22367974.9 20872566.2 26060198.8 13785253.9 17627613.3 21294811 16947059.8 20519647.7 14355035.5 13058719.6 25976369.9 23011507 17183254.2 21445543.3 27704142.7 16631547.7 28835781.4 26970126.6 25289826.4 21682462.4 18199887.4 20826450.9 20764562.9 25622149.8 26097045 26394147.2 19179601.1 32694852 20774589.7 17468435.7 21437183.5 22887407.2 16685673.4 26250030.1 22327498.7 16271515.9 24718932.9 29101727.5 18142149.1 29248555.9 18324907.8 28712140.6 14694352.9 14657896.9 8670128.5 11951523.9 17955067.8 17721849.9 14795261.9 22475396.7 18032911.6 23779673.7 26029629.7 23099176.3 18609598 18869282.4 18581813.4 16127842.3 16439865.9 23929875.3 22795386.6 20392096.7 15851686.2 19563514.6 21415281.1 16186909.5 22022369.1 22616837.2 18261346.9 25091283.5 24045208.2 33275216.1 19783769.6 16940331.4 18088888.4 17955638.5 25240004.5 26150760.4 24218019.9 25252876.8 16723831.4 17272491.3 48058941.4 17809853.2 23780797.1 22539954.9 22085500.5 22499326.6 21855553.3 25181458.4 18430095.4 23709568 22966928.3 14655137.4 13464949.6 23654381.9 8987950.7 15742720.2 16401219.9 19078990.2 11192034.1 25059604.8 17182893.6 27997513.6 24939399.6 25239252.1 25517979.6 20670484.8 25660948.4 22815032.2 29842176.3 28784028 26596944.1 16390239 18038407.5 20169771 20854681 19823324.4 20256658.6 11506221.8 21224825.8 27894235.7 14718336.9 24762340.6 24906308.1 27387721.3 26710816.4 16922834.3 25420753.5 17543794.1 24833825.8 15741422.9 24757438.7 17996253.9 26350471.7 26215442.6 11395428.3 26954712.3 20224590.2 21964714.4 15349768.9 21804436.9 19830617.2 10860729.8 10761992 15948057.3 14255027 21365295.5 11991454.5 18342347 17659828.1 15616976.3 18336349.4 17044403.6 28604285.4 26902586.5 22094487.3 28895866.9 20711080.2 27773932.7 18076931.5 25697809.9 17071388.7 27600815.2 26322679.9 24284987.9 24624996.8 19658900.7 18590544.5 23442725.2 23744411.6 18216771.3 16162428 18008102.7 22937274.4 20444904.2 27175823.2 23176177.7 23344190.8 28974069.9 26787836.8 23462571.1 14859017.1 26415149.5 27487825.2 19282734.3 22645030.3 20302682.1 14618624.1 14447179.8 6844276.3 20796985.9 400.9198_58.4 C17086 Tyrindoxyl sulfate M+ACN+Na Unique NA 400.9198 58.4 4 400.9352_44.8 0 0 0 0 0 0 0 10403563.2 0 0 0 0 0 0 0 0 0 0 12411131.5 0 0 0 9079510 0 0 0 0 0 0 0 0 20126106.2 23914495.2 0 0 0 0 0 3169632.3 8659463.6 15191194.3 0 0 0 14988796.2 15424240.1 0 32614755.2 17873972.9 19587918.6 11462659.3 6285419.9 21391249.3 22736575.8 17418004.6 18120834.5 18576299.6 23113218.5 3244160.7 8978704.6 19477963.9 8146428.7 19056493.1 5994366.7 12232519.6 0 12601824.1 16420592.3 20296106.8 24836788.2 12913322.5 24600433 23876754.1 0 24100593.3 19994185.8 0 20192815.7 23673722.6 22852256.1 23779347.6 17403075.6 0 18748600.3 8793134.1 10537897.4 21011921.7 3824912.2 22996514 10756677.6 0 0 17204601.2 16672850.3 25343332.8 16987336.2 0 18744405.7 17619037.5 9532894.5 5494942 20666850.2 20927725.3 7214542.4 16656424.5 3797175.8 24614205.8 26937106.7 23924156.6 13364245.2 5994407.9 3737211.2 15842917.4 12871654.5 13599507.1 3725038 6476964.6 13210773 3715785.9 18300387.9 10426822.8 16019758.1 22545142.7 21051903.1 24755954.7 24121414.5 4239110.8 14770267.7 17134526 18306686.3 12961763.9 24404741.5 26307742.9 16969168.1 14681865.2 12214563.3 17122198.2 4283065 17597151.9 16522693.6 23150929.5 0 23734564.1 10022194.3 17979397.5 19288867.2 27218838.4 26438871.1 10229892.1 7357514.7 27507111.3 9521707.8 12753781.8 17348711.8 11838716.7 8900260.1 25309795.8 12387972.6 20645714.5 18449486.8 13445244.8 26074905.4 21129627.9 25116642.6 23315854.7 2622745.8 14264509.6 27394523.9 12008988.7 19232421.8 21658084.4 22435148.1 20639448.4 23393638.7 10835829.8 15796592.5 15154183.5 4803879.9 0 19100063.1 27760133.3 2672497.4 14976586.3 10122183.2 17587289.4 25560274.6 6630959.4 0 0 13433735.5 2621655.1 11082678.3 19871415 6068958.1 0 14426309.8 14232680.6 8096168.3 13370570.1 10820230.2 17291367 13520565.7 10920149 10347572.2 9661007.2 15945342.3 13658765.9 9757091.1 15742182.9 0 24864907.9 19515865.6 26286363.9 18312255.6 25520072.3 16049440.8 9507374.4 15647262.7 25395011.9 21165114.9 21602797.9 23153474.6 21880058.2 18666043.2 21663374.4 20292320.9 8917776.9 15352479.1 9076313.8 20584060.6 3375232.6 26352503.3 21091379.9 20754616.3 0 0 21570518.1 7476574.6 23524268.3 25644414.5 16561760.5 19404701.5 17800706.5 15403951 8426560 5613415.3 12522179.6 400.9352_44.8 C10934 26-Dichlorobenzamide;DCB 2M+Na Unique NA 400.9352 44.8 4 401.3259_26.3 1928592.3 0 0 0 4757548.6 4473959.8 3401370.4 4629467.7 4881606.8 3512450.6 2100940.5 4757289.1 4061138.1 3850250.2 3986346 2851145 4365607.5 4039195.4 4849388.2 5575305.8 4539369.6 5741062.9 3708434.2 4328125.1 4853280 0 0 0 5582882.9 2618748.1 4609357.9 4303882.2 3198122.9 3919409.6 4598765.8 1912967 3627096.1 5147062.9 4596110.4 4769833 3482349.4 4144266.3 4595714.5 5758569.4 0 5325337.6 5256101.8 4063444.3 0 0 0 0 0 0 5268636.3 4001929.7 5304826.7 5635321.1 4031064 4554429.1 3670909.6 4982449.9 2995714.5 4461028.9 3405109.5 6440403 2851621.1 3862104.4 4478791.5 4727997.7 4894150.6 5055404.5 4283054 5049755 0 0 2802064.4 3753554.9 3989589.2 4799937.1 2735158.3 3081453.1 5673909 4591094.2 3274306.4 2803698.8 3244132.9 3621260.7 5294690.2 4235524.3 4144481.5 3983821.9 2848429.5 3975841.6 4931076.5 4760818.7 6479854.6 0 0 0 0 0 0 4148682.7 5998582.9 4005475.9 3681372.3 3470824.2 3823076.3 4181739.7 3094350 4557300.6 4079430.5 3935725.2 3019063.9 0 3300419.2 3133865.1 4900898.4 4526345.2 4128811 4183106.7 3572697.2 0 3878698 4948297.1 5858603.6 4410323.6 5745731.6 4325267.8 2589588.1 4148517.3 3795777.5 2254789.3 5331293.1 6815523.4 4564729.7 0 3863378.5 3659969.3 3993518 5501465.7 3685959.2 3660221.7 5324855.8 4257368.2 0 0 0 0 0 0 4358505.5 3648669.5 3968659.4 4713483.7 5323862.7 3402961.4 4630685.1 5299803.7 3745426 2319072.7 4495675.7 6466798.3 4770978.9 5798370 5028100.1 4312849 4529535.8 5293103.6 5030237.4 2849589.9 3924604.1 0 0 3371545.4 4051481.8 3687326.8 5235085.2 4275925 4625039.8 3339725.1 4759692.3 5309285.7 4687281.3 4939932.4 5219136.9 4349698.7 3205260.8 4688866.1 2965364.6 5010461.1 3220545.3 4954227.5 7073988.2 3767315 0 0 0 0 0 0 4631199.8 3063025 0 5833648.9 3664696.2 4533041.5 3376888.7 4012020.1 4759196.1 5140001.9 3124546.2 4977959.8 3548430.8 4101682.3 0 5154984.4 5118822.1 4229626.9 2759476.6 3313763.4 0 0 3685772.6 3554726 3653601.4 2338318.2 5784166.7 4429453.5 5170748.9 4914928.4 5156394.4 3317065.6 0 4110935.6 3558120.9 2447804.1 0 4269613.2 4507450.4 3089076.8 4112580.7 0 0 0 3547914.9 401.3259_26.3 C03199 12-Didecanoylglycerol;12-Didecanoyl-sn-glycerol M+H Unique NA 401.3259 26.3 2 401.3444_27.3 35862929.4 30327540.8 28568674.4 28090735.8 39110711.5 34073775.2 26161817.9 35921952.8 34345300.5 45433362.4 65453026.2 27294460.2 56778126 34607232.5 35195168.6 101798984.8 38248900.1 48710223.5 42478529.1 39687415.2 30115919.2 27421196 25838401.9 39761576.3 27724578.4 29664854 28991330.5 132032058.6 26067519 53938429.5 37469611.3 38418739.4 76314939.7 28415073.6 37711429.1 64942924.8 40816445.2 28638526.9 47258577.3 93458078.5 25035468.5 32370260.1 41361505.1 37640388.8 43140053.1 35893606.9 125301608.3 47048737.7 29389345.9 29097202 38505541.8 28009033.7 17829618.2 22417867.6 87087527.7 80002112.8 22883466.7 24722690 43792707.9 26134807.6 53272690.7 41186211.8 86458799.3 86578071.9 69279794.1 54768355 46858998.3 33766385 95368888.1 43830182 39169597 74123656.1 10829101.2 13512682.6 22510952.2 29627934.3 31996575.5 13775513.9 41058579.3 47298432.4 41816912 29665522.2 30240723.1 61897820.2 45045348.5 47152228.9 42620434.4 30577829.4 20511812.5 32866651.2 15434728.7 62643756.2 26197328.8 12973383 63333452.5 40059207.3 50286593.8 20298636.6 24543464 40188672.1 25288458.5 21271784 26358613.6 18172025.2 51236562 47828244.1 59365119.6 33844906.2 31602158.2 36527570.2 34763587.3 64436243.1 46178712.9 32984203 115999735.5 24717283.6 42583919.8 79953851.2 42244136.2 22470967.2 29672339.6 108303196 76927049.7 22452409 23177435.6 50577436.8 33839462 54299782.3 77201548.7 31637549.8 26084700.7 57096751.2 58257946.3 95613662.8 29663118.9 30758719.3 42552333.3 22088614.4 24326600.9 32247835.3 24612840.9 30750452.9 47493915.8 46589592.6 30153483 39642022.2 15203694.1 18398622.1 30071959.8 25620893.7 10126332.4 17125305.9 47376738.8 12766697.2 46416636.5 25008439.2 54794955.1 33308892 118949477.8 42988841.9 28648145.8 22421175.5 47169627.5 49931915.9 37997103.1 54012828.6 58236555.9 42447871.7 38528464.6 63130678.4 40800572.7 35764935.8 21094186 15925923 18889346.2 47368451.4 65944171.4 42201631.1 55035727.3 21842988.5 30524513.9 31109824.9 32984890.6 61921684.7 71220028.5 50541628 66153180.6 58845149 35255848.7 66916662.8 14242055.1 51753291.9 69428532 97177792.6 51732474.3 36262971.1 10530463.6 5073356 41132411.9 36670400.9 25622150.1 18542428.1 61556275.6 52512707.8 61834122.3 62360970.8 23587618.8 82486917.3 33283075.6 80963656.2 27774091.3 38050714.9 23197201.3 21750608.1 38758568.1 29870632.3 42353752.1 37915619.8 11327352.9 75110893.2 63429834.3 25351360.4 18773654.6 21961101.1 52562358.9 31301368.3 59805315.9 36343684.7 49329354.4 26449137.4 40763611.2 50731661.9 17956527.5 51747457.5 13196772.3 30718099.7 13088291.2 45829031.7 89765937.8 69361905.1 41023072.2 39855567 41082350.2 25447296.3 20267339.5 48895057.5 78508998.3 401.3444_27.3 C01561;C05455;C15632;C19662;C20143 Calcidiol;25-Hydroxyvitamin D3;Calcifediol;Calcifediol anhydrous;(3S5Z7E)-910-Seco-5710(19)-cholestatriene-325-diol;7alpha-Hydroxycholest-4-en-3-one;24(S)25-Epoxycholesterol;Spirostan;(25S)-26-Hydroxycholest-4-en-3-one M+H;M+H;M+H;M+H;M+H Multiple InChIKey=JWUBBDSIWDLEOM-DTOXIADCSA-N;InChIKey=IOIZWEJGGCZDOL-RQDYSCIWSA-N;NA;NA;NA 401.3444 27.3 3;3;3;3;3 401.3627_26.2 1454950.2 0 0 0 0 0 0 0 2829528.2 0 0 0 0 0 0 0 0 0 0 0 1981310.2 2424884.9 0 0 1960964.4 0 0 0 0 0 0 0 0 0 0 0 0 2307854.9 0 0 0 0 0 0 0 906544.5 0 0 0 0 0 0 0 0 0 0 0 1979260.7 0 2150344.6 0 1907085.9 0 2096415.8 0 0 0 0 2003079.2 0 0 1712990.6 1462102.1 2991074.7 0 0 0 2295353.2 0 0 0 0 0 0 0 0 0 0 0 0 2725642.3 0 0 0 0 0 3383645.8 0 0 0 0 0 0 0 0 0 0 0 2242878.6 0 0 0 0 1804232.5 0 0 0 1299173.2 0 0 0 0 1668739.8 0 1631429 0 0 0 0 0 0 0 0 0 0 0 2692745.4 0 0 1879438.9 1413010.6 0 0 0 2662851.5 2477407.4 0 0 0 0 0 0 0 1625156.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2215838.1 0 0 0 0 1214125 2648481.5 0 2689232.8 0 0 0 0 0 0 0 1378735.8 2517438.2 942763.9 0 0 0 0 1553274.2 0 0 0 0 0 0 0 0 0 0 0 0 0 3088574.9 0 0 0 0 0 0 0 2188150 2323677.6 0 0 0 0 0 0 0 0 0 2280116 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401.3627_26.2 C02679 Dodecanoic acid;Dodecanoate;Dodecylcarboxylate;Lauric acid 2M+H Unique InChIKey=POULHZVOKOAJMA-UHFFFAOYSA-N 401.3627 26.2 4 401.918_55.1 3869344.9 6132007.5 4488456 4644023 6079133.7 4413094.7 5174319.7 6400697.7 4756151.4 4859822.9 2151263.8 4192189.6 4041793.8 5780252.8 3849684.9 5404981.4 6321799.2 8370152.8 2911554.2 7021415 4247470.3 4491818.5 4658018.8 4567624.1 3818586.9 4465728.9 4411661.3 2437638.3 5164081.8 2716772.1 7675837.9 6823312.9 4577598.9 2803545.8 8376319.3 4775473.5 5243307.4 4732842.3 5076529.2 4858615.5 2756694.2 4375026.1 4266615.8 6592542 3692152.6 4960575.8 6557060.1 5140555.5 4245330.3 4054007.9 4903975.4 5272819.4 5293931.4 5308908.4 4144032.9 3601950.2 3974205.8 4721062.9 2981560.3 6579612.2 5089018.6 9453260.4 3332172.4 3873677.8 4483670 6641096.3 6240464.5 4663252.6 4482961.8 6635309.2 9175054.7 4899504 4069223.3 4909110.6 5050592.9 4802568.8 4429816.2 4620888.4 4344706.4 4566084 3001032.9 4904250.5 4383479.4 2985427.8 4145641.3 6142761.7 4515771.8 2593957.2 7746719.1 4939189 5818676.8 3011314.5 6399673.8 4349595 3366880.9 4000984.5 4843112.3 4584447.8 4280089.8 5240946.2 4574827.7 4323414.3 4728640.6 4056335.6 3344544 3277685.5 6668449.5 3918662.1 4614255.2 6980437.2 5000978 3589710.7 5334971.3 6054446.1 4749346.5 3253320 5141107.3 7233226.4 3650731.4 4103425 4217701.2 8896097.2 5480160.3 4380834.2 4669201.5 4831243.4 10420898.6 4844899.6 3758655.7 5331815.4 4785810.9 3662009.5 7325207.4 4406584.4 4861798.1 3123527.8 5276041.7 0 3942780.7 4408482.8 5895465.1 4376360 4472362.3 4815308.2 5395449.1 5494315.3 5461737.1 5625534.1 6298705.3 4125313.3 4659631.1 2428347.6 3685104.3 2865452.4 4968255.6 4899131.7 4990486.5 5803561.2 5461252 5692565.9 5064243 6503147.2 4145896.2 5508513.1 3924112.6 4349001.8 4757440.8 3891062.8 5384430.3 4577672.8 5258449.5 3750807.6 3373519.5 5051567.6 2804971.6 4948399.5 5309027.8 6232006.2 4852135.5 6701365.1 7574458 3760655.1 3680924.8 5254387.6 7837429.4 6122018 3277354.7 3677889 2621639.7 6119858.3 5472623.4 5357783.9 4967683.3 10011808.6 3925437.3 4601489.1 5339879.3 5904718.4 4481316 5555267.1 4110241.4 4567266.1 5674392.8 3595480.5 5543939.4 5700512.6 8103409.2 4667426.8 5207845.2 4547307.2 4245094.9 4138770.2 7099538 7300025.2 7144230 4277351.2 6340209.6 3717059.1 2718486.2 5639292.5 5225488 7213643.8 4028510 4162248.7 4682334.8 6120821.9 3548790.8 6528139.2 2488215 4619225.3 3685027.1 4629213.6 3443200.7 3262292.7 0 3736669.4 4671337.2 6279612 4340670.1 4257551.2 4827544.9 7669834.8 5237719.8 3632466.8 4006467 4420591.4 3502732.8 401.918_55.1 - - - - - 401.918 55.1 4 401.9361_24.1 1630458.3 5678314.2 2361790.2 2170004 4755706.7 634466.3 673247.8 2987786.2 2441776.8 4154798 1561819.5 717808.8 694611.4 2619579 3534048.2 2513333.7 5368451.6 3493497.2 2836290.2 5995135.8 2126713.8 821561.5 2613267.1 3920850.9 3326985.9 2343643.2 2191677.9 3536092.8 6575964.3 3105896.4 972932.7 5978818 6296803.7 997460.6 4124188.6 2705242.7 1030462.3 4246346.4 4805630 5429561.8 126562 4818468 5080780.7 4525529.3 4267861 1819120.6 4034919.9 165458.5 1787008.7 3248763.7 2878178.4 6331531.9 0 0 2888997.1 1488243.9 1948811.8 670374.9 614708.7 5190197.8 2437700.8 4934606.1 2456424.3 1895270.3 5254590.4 2949295.3 2888077.3 2247760.5 2883564.7 4991706.1 7711905 2164553 1904405.5 2042712.4 0 3071063.3 3319761.2 3663070.9 3475047.1 1656183.3 692486.9 2323142.9 4361257.8 1704597.2 715627.8 4518483.8 3384714.6 2251230.5 6269160.7 2163858.4 4737432.5 701376.2 4667689.4 1918476.1 748744.2 1930679.4 3931734.8 3364976.8 584861.5 6102759.5 3904011.1 2239067.4 4737686.5 3270661.8 1955138.6 2518485 4822217.4 2256113.3 3970355.1 6764594.1 5848285.1 3130684.2 2404631 4863275.3 2540692.7 1801273 4147299.8 5512402.7 2099013.6 963771.2 949144.3 6622253.7 4135592.8 3641330.3 3865442.8 3935809.7 7636209.6 2627714.7 3641643 989003.4 2484543 971277.9 979926.9 2254913.6 2416649 927654.8 2773049.4 1122519.1 993408.5 1040229.9 4027095 2063750.3 1015393.5 991751.1 2647862.8 2857815.9 6235062.2 4643924.5 690420.3 4215075.1 4893298.4 2061655.5 2119353.5 495324.2 496247.3 1989065 534104.1 4512547.1 494246.7 2189723.9 4650898.6 5168482.7 2378952.9 2007902.7 4369722 4811638.3 1695650.6 2311651.2 4052473.3 602317.2 4315446.1 3160810.3 1949487.9 2840296.2 2500971.6 1797521.1 3969171.5 6078785 1943319.3 4070485.5 7461095.8 2005250.2 2878139.7 2342218.8 7493714.4 4457998.4 2946224.7 1923135.1 1398486.8 2958197.3 4054516.4 2248098.5 570016 5676680.5 3107070.5 2170911.5 6714817.4 3363880.7 3635723.1 5732818.5 4868732.4 1549610.3 3806748.2 1794072.9 417938.1 4472019.4 4709633.6 3951282.3 2428148.5 4522888.6 3483338.9 530330.1 4854216.6 7560855.9 3008908.9 2118373.2 503870 1841706.7 2596424.1 4173158.8 463699.3 4720522.9 1802739.2 4851214 2156679.7 2533430 4662939.3 4904714.4 483159.8 2047091.8 3272431.8 2368027.2 2833454.5 1741975.7 5405475.3 2034330.6 635220.7 6006858.7 1961941.6 2063460.7 4180892.9 5333038.1 596153.8 1793283.5 4649662.7 2102097.1 3326621.1 401.9361_24.1 C06650 23-Dihydroxy 111-Trichloro-22-bis(4-chlorophenyl)ethane;23-Dihydroxy DDT M+NH4 Unique NA 401.9361 24.1 4 402.0503_69.1 1118484.5 491557.9 1647336.3 1576952.6 1996649.6 2766240.7 3978512.6 3013206 2048162.1 1865472.9 4286826.8 3378617.6 2128991.4 2944918.8 4601636.6 2659146.4 2071135.7 1716227 2112546 2196929.4 1951626.1 3567147.8 3728459.2 2974486.4 2076796.9 1511859.5 1530648.8 3636508.4 2647699.2 2353041.8 2359250.9 2522562.3 1633895.7 2506459.8 2718492.6 2798751.5 1741378 2531378.7 4093466.4 1786750.7 1140484.7 2178504.6 2402983.3 2245067.2 2550048.4 4231902.8 1586567.5 1680998.6 1539604.2 1547880.1 411570.1 707870.8 1424524.2 1483281.1 2232187.7 2225914.7 2778224.5 2008591.7 4260084.8 3720317.1 2621837.8 4295953.9 3783675.4 3693526.3 4256054 2561143.9 2263122.6 3562962.8 2368644.6 2128349 2064166.3 1914897.3 1985271.1 1957422.8 1450095.6 1321845.6 2231099.9 3515052.2 1955702.8 2407341.4 1748959.5 3877689.4 1969509.2 3329630.7 3501695.5 2589992.2 1856668 2274834 1984388.6 2337390.5 3761309.6 1505127.1 1665148.6 2969547.5 1758346.3 2919649.5 1470510 1216866.4 1036899.9 792680 496122.5 1032208.7 1279689.3 3527097.4 2076945.6 3339097.2 2257678.6 1213745.9 2036458.2 2310737.5 3745388.2 3337767.3 2411308.7 2770512.7 2146040.1 1963118.7 1512292.5 3487339.7 2484060 1889489.5 2845845.7 2070482.5 1932208.9 1317137.5 1938204.4 1345584.2 2714520.3 3162578.6 3194277.4 3379314 3433176.6 1378473.8 1913925.7 2037580.9 1931366.4 3591143.5 3829990.5 0 3265679.7 2548967.6 2579087.2 1445373.6 3766397.1 2582885.6 1662068.5 4435576.9 1874419.4 1828180.5 404576.9 405672.4 2315205.2 705744.8 3190345.8 2730147.4 4539390.7 2983447.5 2533747.4 2876940.3 1369531.7 1830559.7 1910701.9 1694654.2 2693313.3 2015677.1 2124540.6 2403070.7 1854873.8 1923070.6 4213685.6 4971970.3 3376245.8 2792918 2941835.4 1845061.6 1475805.6 2531448.1 1611102 3226049.1 1882838.3 2274716.5 2435768.6 1689955.7 3186590.6 1871890.4 2696403.2 1957293.7 4300107.9 1799060.9 3046595.3 1516468.8 1772158.3 2746266.1 1459661.3 1545375.2 2210586.4 3085430.4 1999151.1 1232963.3 1095759.2 612851.9 4106226.9 1327760.6 2033214.9 4427644.8 3552201.2 3639887.4 3517340.8 3760797.4 3668482.3 1545779.3 1942816.4 2879940 2075181.4 3430959.3 1814526.9 3474396.8 2414618.7 2821361.8 1730575.1 2370482.7 1717026.8 2182737.1 1745135.8 1356489.3 2168725 2372974.2 2951099 2954995.6 4013104.5 2091250.6 1894802.7 1154457.9 2293141.8 2863608 0 1659335.9 1733774.9 2975052.1 1367055.4 2209181.3 2926090.9 2456907.5 2093922.9 1117792.9 1101102.4 481949.3 2082268.6 402.0503_69.1 C01865;C01926;C17521 Zopolrestat;Indomethacin;Indometacin;Mallotinic acid M+H-H2O;M+2Na-H;M+2H Multiple NA;InChIKey=CGIGDMFJXJATDK-UHFFFAOYSA-N;NA 402.0503 69.1 4;4;4 402.0837_69.5 2218142.4 2378140.6 1555959.9 1552589.3 4330296.7 3189290.8 2277072.9 1747182.4 2528250.2 2148735 1492663.5 1528441.3 1765275.4 1321666.9 1871400.3 1175377.8 1169319.6 1591178.1 2511827.5 3028421.8 2910981.5 2819601 1383216.5 1654909.6 2306485 1588364.9 1394133.1 2007051.2 4587658.2 1599107 1687455.4 2137208.1 1827718.9 1520946.9 1863282 1752109.4 1243325.9 2351392 3356136.3 4630467.8 579074.4 1179119.2 2334441.4 2507996.5 1834820.9 3214471 2326122.7 2901254.1 1485858 1567221 2495309.9 2524192.8 1649217.3 1825014.5 422909.5 1949601.5 3211047.6 3859723.8 2125424 2152938.4 4029598 2151704.5 1831123.3 0 4680511.1 1959959.9 2366681.6 1528870 2487083.2 2408804.2 1822880.8 1503508 2625285.7 4373034.9 1527688.4 1741090.7 1244361 3394125.8 2383245.5 3053498.4 1755498.4 2980691.3 3695477.3 1176244.3 1896280.8 2377945.7 1931547.5 1760516.3 2563738.8 1009163.9 2328132.8 1062986.9 2535065 2845200 1332653 2066562 1331679.6 1428989.9 1081480 2094564.4 2666752.1 1570827.2 1302365.8 2652574.2 4160423.7 2286788.8 3117522.8 2229733.7 1546776.6 4547299.4 2332942.2 2028620.9 3160116.9 2617743.9 2402117.9 2234378.3 2175830.5 2494585.2 1342203.9 2298555.8 1464424.3 1533618.5 2432864.3 1564741.9 2047858.3 1300971.1 3136933.2 2476742.4 1236763.7 3241260.8 1328019.8 2286056.3 2423430.1 2489112.6 1260547.2 719912.5 1712920.8 0 2811605.2 810835.5 1009220.5 2325938.9 1753329.3 1216381.3 1033010.1 1983827.1 1543786 2031104.9 3832901.7 7023380.8 1659094.8 779667.7 1455873.8 1681715.9 2150017.8 1250238.7 2167077.2 3091587.2 1304117.8 1725220.3 1940199.4 1768036.8 0 1743412.7 1578147.8 1511095.2 2964581.3 2243334.7 2764859.2 2916926.4 1852996.9 1785659.5 1941749.3 1823900.1 911978.8 1604987.3 1678934.9 2215837.5 3152728.3 2434138.8 3387850.1 3156037.7 1961245.3 2008010.9 2160260.1 2131109.8 2634971.5 1554176.8 2739889.5 1820577.6 1848522 2026050 2257920.3 2950571.2 1985554.8 1654794.2 1674562.9 1976122.4 2292351.9 2068940.3 1206325.5 1655686.5 2321923.4 1147390.3 2343850 2106318.3 2099161.2 4073485.9 2792795.4 1620885.1 2030834.8 2540061.7 3066667.9 2704182.9 1915565.1 3270289.4 3232571.1 2768942.1 2508238.6 2362993.1 1735589.1 2851504.5 3842035.6 3820936.6 1962081.9 2466353.1 1093672.5 5244997.6 2320744.5 2128588.2 2454022.7 1825479 2116938.8 2095437.6 0 1927742.3 1318555.8 1498398.5 734143 3110312.1 1620086 1940111.8 916261.5 2983098.2 885337.4 1631763.7 1188471.3 402.0837_69.5 C10950;C18406;C20018;C20439 Prosulfuron;Pyraclofos;Gonyautoxin 5;Gonyautoxin V;GTX5;Toxin B1;NBMPR;4-Nitrobenzylthioinosine M+H-H2O;M+ACN+H;M+Na;M+H-H2O Multiple NA;NA;NA;NA 402.0837 69.5 4;4;4;4 402.2334_33 449439.8 0 1121891.5 1965693.8 1477743.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 853705.5 0 0 0 0 2785347.3 1793659.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2076262.2 2421971.9 0 0 2451987.2 3510776 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 619814.4 0 0 0 0 2078507.2 2739329.8 0 0 1340375.8 0 0 0 0 0 0 0 0 0 0 0 0 0 893955.6 0 0 1079337.5 0 994621.2 2138444.1 0 3157022.9 1437401.2 2332834.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1456888 0 0 834418.5 640504.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1472972.8 1651801.4 0 0 3652675.4 0 0 0 0 2765084 0 0 0 0 0 3336416.3 0 1142776.7 0 948795.4 0 0 0 0 1612570.2 0 0 2054105.8 972886.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2083059.1 0 0 0 0 0 0 1139035.5 0 0 0 1342591.1 1794738.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2617748.9 1581950.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1169623.6 861613.8 0 0 402.2334_33 C11328;C14061 Leucyl-leucyl-norleucine;Leucomycin A8 M+2Na-H;M+H+NH4 Multiple NA;NA 402.2334 33 4;4 402.2482_21.5 646094.8 1412017.6 730635.1 613949.2 0 107216.8 113918 0 100969.5 0 9677979.6 0 0 0 123824.4 0 0 0 1532728 147683.1 0 112150.4 126502.9 2642254.3 0 2001329.3 0 1838570.8 0 7900577.9 0 0 26511800.1 0 112294 17648662.3 2200103 0 0 0 1249950.8 94733.3 0 647948.1 0 0 0 0 1382204.8 0 2227701.7 4839098 0 0 0 0 0 0 0 0 0 3523737.6 0 0 0 0 0 0 0 0 3700391 0 0 0 6649040.6 0 0 0 0 0 0 0 0 0 0 0 0 453913.6 0 2353990.3 0 1814154.4 0 0 0 0 0 0 0 2346648.4 1662834.3 0 0 0 0 0 0 0 0 0 0 0 0 640654.6 4528918.2 0 886687.7 5040462.9 0 0 0 6128137.5 0 0 0 0 0 0 2007844.2 0 0 0 0 0 0 1036802.3 0 0 1295162.5 0 0 0 0 0 0 0 0 4960890.8 5027702.5 5097625.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2136697.3 0 0 0 1145326.9 0 0 0 0 0 2555262.5 2989745.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6003004.2 0 899810.7 3084768.7 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 2745906.3 0 0 0 0 0 0 0 0 0 0 0 2848794.8 0 0 0 0 0 0 2652174.8 0 402.2482_21.5 C11307;C14056 Cetylpyridinium chloride;Leucomycin A1 M+2Na-H;M+H+NH4 Multiple NA;NA 402.2482 21.5 4;4 402.3004_25.3 0 0 0 0 0 2740078.8 1385247.1 567263.5 0 803139.3 0 1425996.4 0 0 1119318.4 0 0 842893.1 481055.8 1931117.4 1385224.7 0 1506466.2 0 375152.3 0 0 621004.4 0 0 0 0 0 2008903.1 0 0 0 0 0 0 0 964196.9 353718.2 1736224.3 1070642 3111685.5 0 0 0 0 0 0 0 0 288901 1376693.3 0 0 0 754410.5 0 891671.5 0 580432 0 1161955.1 858122.3 1476591.5 0 0 454642.7 0 1212136.3 0 0 0 0 1042225.8 1452106.4 0 0 0 0 0 0 557815 0 0 3613069.4 0 689247.7 0 3069562.9 0 0 781187.7 607781 0 0 0 0 0 0 719638.7 0 0 0 623348.9 0 820176.5 1151266.8 0 0 545324.4 0 0 790064.9 0 0 1145710 1047283.4 0 1872043 0 0 0 1742228 1993669.9 0 1339424 806657.1 0 668242.3 0 0 0 0 0 4684751.5 0 0 0 1516999.3 0 0 0 0 0 0 0 0 0 0 0 1670347.2 377025.5 0 0 0 949917.4 1053015.7 576004.7 0 0 508914.6 0 635890 0 0 0 0 764458.5 1722783.6 0 0 0 0 1350813.1 0 1528077.7 4579050 0 0 850075.5 0 0 560766.3 1436101.8 0 822384.8 1566283 0 0 0 0 944303.3 0 0 0 0 0 0 0 0 748791.1 0 0 2336146.8 3636851.6 653335.5 0 0 1720570 396417 374343.9 566750 3173320.9 0 0 0 0 0 0 0 0 906176.3 523467.2 622800.7 0 0 0 0 0 389578.3 1401642.2 0 1045297.3 1709129.4 0 1729096.5 0 833898.1 0 0 0 0 0 402.3004_25.3 C12159 Myxalamid B M+H Unique NA 402.3004 25.3 3 402.347_26.6 11502684 6256782.2 3276741.4 3693589.7 9640361.5 8459702.3 6750190.3 10031477.4 7650467.5 7968985.1 17928939.1 6419819 15158736.2 8202449 8720164.4 29370769.9 7750907.9 12187336.8 7015327.4 10000926.6 7301544 6044709.5 5287666.5 11241007.5 6845322.2 4008257.4 4766676.2 40859068.5 5401388.5 14076923.5 10663323.8 10069640.8 20279232.9 5669803.7 9641193.1 18757214.8 10984428.5 7078751.8 11734186.4 26843685.9 5651828.3 7001309.9 11506340.9 9919783 7306366 8985103.2 36240984 12577963.9 4053681.3 3897440 10239394 8153186.4 2265715.6 0 23950057.4 23234407.7 5870325.6 7695335 11189736.2 5949397.1 13709963.3 10276426.5 25928673.8 24129680.2 18468250.9 17250949.4 13228854.4 7972024.2 29928152.7 10367057 10743563 17922338.8 1204165.9 4753531.6 4646324.6 4840681.1 8498006 1708706.9 11947461.6 11449741.2 12155153.1 7151629.6 7352625.6 17507058.9 11344413.4 11276879.7 0 8745102.9 6858095.3 9158240.5 0 14952580.6 4430187.2 1463891.4 0 2311482.7 9747177.9 246438.3 902419.5 6403439.2 2467740.2 550573.9 1344931.4 1994366.1 14397854.3 0 18727642.2 9613672.9 0 0 0 0 13144279.3 7741823.6 0 2621630.5 10134384.9 23057880 13628993.9 6765370.8 0 0 24817674.8 2675504.1 3944524.9 10219483.7 0 16638009.5 25590920 10035360.5 5453171.1 18195406.6 16079833.3 28829912.7 5784312.1 6368167.8 12359803.3 0 6850232.8 10093863.3 7254352.4 4179772.4 17243652.1 15792624.4 7685839.1 7452929.2 102838.3 1995687.1 6244173.1 2281771.4 4290822.4 0 12866794 2313462.3 11669695.8 6528561.8 14412751.9 9249824.5 32042651.2 14569916 3466960.3 5256865.8 12403146.5 14293275.8 5286189.1 9534241.8 15690362.6 12567048.4 9725992.4 18357756.5 7631933.2 9709093.1 5845559.9 0 0 14417759.1 16102716.6 10139072.3 14444111 6187696.7 6358603.8 6388815.5 9472591.3 17221940.7 19566407 13560966.9 17853541.8 16817650.1 9340716.3 17577958.4 5023816.6 14548896.5 23902811.7 30904087.5 13066173.8 10475447.7 0 0 6992369.5 7557265.7 2253376.8 0 17153485.2 12148611.2 18450911.7 16734032.6 3653296.1 21995405.1 9866406.8 20440283.9 5717786.9 10148393.6 4445688.8 4957628.6 13928209.7 9227967 13316425.8 9509334.1 3349272.6 22176516.9 16227306.8 4080760.1 457475.9 0 12077863.9 8519485.4 17132210.2 7745108.7 14149076.8 7375229.6 7157262.8 12512611.6 5302850.3 12874824.4 0 9003673.8 1800359.3 12173189.1 27517632 22607125.3 12608337.7 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14941180.8 9381990.3 18841137.5 21906345.5 6349410.7 9162564.3 2667715.4 9541664.6 3586236.2 1747668.8 14242303.1 9497479 14910205.3 8593540.8 1439245.8 0 18005385.3 9594113.9 0 0 0 9863093.9 12269290.2 0 9607074.9 5210753.3 0 5239659.6 747812.6 3749741.3 7130278.4 10423045.4 3786367.8 10906247.6 29697356.1 21835850.3 13736217.7 7933381.2 12866997 0 14582.5 0 0 402.3574_22.9 C16893 Stellettamide A M+H Unique NA 402.3574 22.9 3 402.6878_57.9 1373905.4 16253085.6 10803614.6 9265880.9 3170398.5 2596614.9 2546742.7 2873448.1 3539544.7 3910554.2 2874422.3 2639796.8 2098502.8 2903286.4 2211398.6 2262479.8 2743578.7 3183952.9 3360109.9 2779343.4 3152482.9 2934200.6 2570442.3 2935838.1 3075015.4 8813665.4 9814100.3 7964989.4 3750893.4 2246239.9 3101435.3 2826643.4 4096857 2990314.9 3466651.5 3370893.2 2810708.3 3261930 3052210.6 2908708.5 1780231.6 2806850.7 3221137.1 2487603 2181431.2 2631983.1 3090676.1 2837512.2 8676963.4 8085370.3 11424924.4 17622881.6 10530639.4 9815790.5 3078482 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1604247.7 0 849584.3 1280483.4 499603.4 1195146.7 2263338.1 2039390 2619409.8 1106693.1 402.7729_98.9 C18146 Oxychlordane M+H-H2O Unique InChIKey=VWGNQYSIWFHEQU-UHFFFAOYSA-N 402.7729 98.9 4 402.8235_56.1 10255105.6 11072142.3 10773401.1 10393537.6 12741202.8 13895261 12339908.9 12986229.9 13309859.1 12799950.5 10500017.3 13727839.5 13411524.2 14134338.5 12183648.1 13026231.9 14128021.4 13327988.9 12098208.9 12511134.3 11458011.7 14520169.3 14125975.3 11000709.9 13425448.7 9792811.8 12087703.7 8328000.5 13265063.6 15659909.7 11239528.5 13675040.8 8578195.4 13423546.4 13988849.7 11381386.9 12921235.5 12776466.6 12833603.5 13652825.7 13606557.1 15994030 13300281.8 13155273.2 12350962.8 11841601.2 12028486.9 13299089.9 11118102.7 11534890.7 11199091.3 10264600.5 10786458.9 10872947.5 12920685 15514301.4 13807207.8 11844759.8 14047831.9 11917515.8 12187040.2 9293443.9 12277671.6 11553503.2 10034955.8 11623052.4 12447856.1 11588934.5 11795017 11063754.4 12039727.2 13980627.9 13479194.9 10709863.4 10891422.9 11589361.2 13766714.8 11715689 11813545.1 11681983 12553505.8 10269172.9 11124046.7 13774296.9 13818970.9 12741909.2 14388187.2 13594613.8 12972676.8 14067444.3 13605080 14048633.9 12782260 15503470 14843479.1 13116591.9 13093869.2 10811013.6 9593857.6 11991499 7997173.5 11712573.5 10328381.8 13646795.8 12231141.5 13268943.5 11938355.3 12501739.1 13247398.8 12009810.8 12199317 12343615.1 12763652.2 11677313.5 12268244.6 13691996.7 12138430.6 13286626.2 12709528.4 14005827.3 14498452.1 12847262.1 14559904.7 11128772.7 12344302.2 13724994.6 13099853.1 13237536.2 13371254.6 12280739.8 13160640.6 12798300.3 13189165 12465884.3 14032907.5 12147409.3 14411942.5 0 13671783.4 13536770.1 13869199.1 14424725.9 12465865 14317362.2 12529423.6 9738780.9 8402744.3 9388788.4 10254374.8 11900474.5 9178382.1 10867393.9 12255475 13558513.1 8295719.6 14319338.2 12458666.3 13234932.6 11955256.2 15340160.3 14328192.5 14545263.5 13863605.9 12851068.1 11755515.8 12456989.2 13341213.8 12432893.4 12468786 14206496.7 13136588.7 12719731.5 11849245.7 9554988.9 11644677 12673815.4 12935677.5 11375909.6 13693233.3 12846016.3 11070596.2 13903381.8 13158278.2 13928172.3 13170717.5 13519085.6 11691274.7 12956003.4 12312916.9 13648738.1 13978042.3 13573704.1 13881397.1 13188439.9 13118299.3 14576299.6 8545956.8 10056738.7 12762961.8 8932095.6 12390839.7 11845627.9 13707074.6 13341271.5 11941117.1 12902308.2 12394725.7 12325642.1 12302751.9 11568815.4 11776724.8 12726202.3 12849116.3 12385704.3 12023524.9 12479203.6 12804900.6 12956543.9 13876446.3 12891186.5 13665131.1 12202909.5 10931995.1 13199079.7 13020903.4 12739945.4 12845956.2 13068891.2 13430381 13205688.9 13915782 12647008 13445200.2 12920582.2 0 13945677.9 14816531.8 12884685.1 13468437.7 13911851.9 12819762.7 14021621.1 13689270.8 12544096.5 11810501.8 4105444.7 12837346.7 402.8235_56.1 - - - - - 402.8235 56.1 4 402.9146_56.1 16470631.2 7898180.9 11769357.8 12028883.5 16052482.3 10462749 8246007 8864691.9 11126948.3 11151952.9 8487612.9 8802534.9 11832027.7 9907323.8 8126208.2 8878201.2 10353310.4 10033796.9 10306237.1 10473748.2 10688460.2 8657524.8 8846593 8525957.3 11413440.1 8898492.5 10167933.2 10487689.1 11046458.7 9634605.7 11313218.2 11400741.5 11743461.9 9363197.3 11551423.6 9448987.3 10916643.5 10963430.5 8881940.5 11792384.8 14086791.4 10791392.7 12077310.3 17061843.5 15609921.9 14110734.2 19267254 19243050.7 10174941.4 9381391.7 12128778.8 7369768.9 11290518.9 13300728.8 11817340.2 10955683.1 10316412.2 12722390.5 7755184.8 8533575.6 12036713 9031999.1 11369156.3 8131637.5 8143017.6 14166964.5 12675619.4 9053095.8 12179145.9 16081067 11896349.7 14843510.7 13127583.2 13548954 12685080.8 12338951.4 13149765.1 10258501.7 14308533.5 12143782.6 11416248.8 9019789.5 17781301.8 9581371.2 9196800.2 9645234.3 11438370.4 9524517.2 12236088.7 11028479 9734981.2 11032717.7 15928484.1 8372427.5 12157911.9 10354284 15449966.1 9267299.4 9471183.5 5605151.6 8382773.7 9273545.7 9712295.8 7906520.8 11003339.4 10288583.7 11460171.7 12164357.9 11010763.6 11858004.9 11123480.5 10609100.7 10902302.2 11370201.7 11904530.4 11545733.6 11472675 9957004.9 10785787.3 11432792.2 11127624.3 12032436.8 10872908.9 9595189.2 12376384.9 11749713.3 18234368.4 10775555.8 9269436.2 9895644.4 9494439.8 12155562.7 12935842.5 11920882.9 12560783.7 9120913.9 9378099.4 26569977.8 9263300.3 14729370.6 12299861.4 11156511.8 12817357.2 12243132.5 13096905.7 10455011.4 12085025.7 12918161.9 10133765.4 7361842 13335921.8 4796958.7 8151434.6 7559052.6 10970070.6 4881903.4 12360074.3 9077107.1 14267045.8 12791275.5 12130260.2 12862257.9 10782246.4 13131183.6 11372711.5 14617242 13983623.5 13673969 7838360.1 9636444.1 9946175.4 10042401.7 9883552.3 11975535.5 5727894.4 10621476.3 14821336.8 10674158.5 12248370.9 12809181.2 14138475 13916808.8 10705009.4 13488271.6 12238999.4 12198586.7 10461772.8 11484540.1 11359214.1 12257042.4 12458742.6 12539312.2 13628814.4 12636882.8 11625995.9 9511982 14134500.1 14910650.9 5242380.8 6748411.8 10627581 8867778.3 11945161.7 7143430.2 10833846.1 8837506.4 9336060.4 10419621.5 9931702.2 13933073.6 14656517.4 11468304.7 14429488.9 13099368.7 14392512.7 8825880.7 14463898.3 8285174.8 14896926.2 12696845.8 11721034.3 12384761.1 11830363.3 10833555.8 12985703.9 12193443.9 10397299.4 9116080.3 10880861.1 12543132.3 10554989.3 15283222.1 11150189.7 11886280.1 0 13483728.2 11952109.3 8583610.1 13261718.4 14775194 9494094.4 12416542.9 10425787.6 7342907.6 7350777 4629024.1 12034452 402.9146_56.1 C05705;C14842;C14844 Selenocysteine seleninic acid;Selenocysteine seleninate;3-Seleninoalanine;Bromobenzene-23-dihydrodiol;3-Bromo-35-cyclohexadiene-12-diol;Bromobenzene-34-dihydrodiol;4-Bromo-35-cyclohexadiene-12-diol 2M+H;2M+Na;2M+Na Multiple NA;NA;NA 402.9146 56.1 4;4;4 403.0088_58.7 1072920.8 0 0 0 3880353.7 2511697.7 1645412.1 3668438.9 1990708.4 5005591.2 1508858.5 3270870.4 3939160.3 3221235.5 2368440.3 2035917.1 3066123.4 4725030.5 2979510.8 2665346.4 3089449.5 4320975.5 1460719.8 2565785.6 1525710.5 0 0 1907073.8 5442500.2 1653385.1 3161081.2 3784332.5 1136928 5968469.6 1921985.2 1582741.7 2139751.4 1502274.1 3395138.5 3635746.5 976243.9 3115628.9 2000548.4 2201046.7 4848901.8 3322001.1 2299524.1 2565855.1 0 0 0 0 0 0 3706275.4 2981377 2936227.9 2336246.3 3344199.8 3877646.3 3531799.6 4565481.2 2498488.9 3664051.6 4263252.5 1360634.1 1212183.1 1578371.1 3430480.1 3782417.1 4278596 1283165.8 2850709.9 1562041.4 0 0 2113654.2 3443294 4648725.8 2307500.6 3945542.1 2029057.8 3363423.8 89099.9 2357120.6 1780415.2 2232536.3 3973263.6 3370848.2 1363524.9 3299824.9 2868669.5 0 534668.7 2308670.9 3884723.2 2096518.6 0 0 0 0 0 0 2055499.3 2913220.7 2539735.2 2636051.9 2338273.4 2147594.5 5725930.6 4269476 4086140.9 4813583.8 3941436.6 3220797.8 4151171.8 2020794.5 4290974.7 1599034.5 1939626 3261098.9 3854525.5 4068058.6 0 1456845.4 1767214.8 1432454.4 3583943.9 2776286.8 4293886.5 806253.2 2069664.5 1927371 1742425.7 1051227.5 2247192.9 2307823.5 0 2195893.2 1412243.9 3481179.7 4299929.2 2751556.1 1720694.3 3136699.1 2632910 0 0 0 0 0 0 4947228.2 1773452.6 2235836.4 2046109.4 2969049.7 4895062.3 2870250.2 1756810.6 2460660.5 2973874.4 2165192.3 2815839.5 1844955.1 3645713.1 785926.1 1219668.4 802407.8 0 1447771.5 2382698.3 2092022.3 0 0 2120316.2 3479274.7 2138014.9 4230267.4 3846144.7 1234436.9 4181750.7 1570303.9 2722649.6 3158010.2 2914974.2 2572298.7 1911583.7 4307838.9 1242466.7 2501192.1 3039096.9 6008566.5 3884381.2 2860519.1 3313760.3 0 0 0 0 0 0 3560859.2 2649360.5 1669630 3567412.7 2330029.1 2151935.2 2894857.6 1999143.5 1777083.7 1743712.3 2892756.8 1601154.9 2450100.1 2187869.6 3570612.3 7128264.7 2609375.1 1646700 3705460.2 2569499 0 0 3408039.7 3645227.1 2519550.7 2052393.9 2231414.5 3645494.1 7107454.3 1560596.4 2419916.3 1960067.7 0 1609277.7 2696419.2 3183333.3 3999533.4 1990911.2 1632085.7 3345182.7 3131392 0 0 0 1660193 403.0088_58.7 C05379 Oxalosuccinate;Oxalosuccinic acid 2M+Na Unique InChIKey=UFSCUAXLTRFIDC-UHFFFAOYSA-N 403.0088 58.7 2 403.2741_99 0 1862340.8 2234356 2109019 0 0 0 0 0 0 590459.4 0 0 0 479061.2 0 0 1264500.1 0 1005994.9 0 0 0 0 0 2376099 2313927.4 0 0 0 1146331.8 0 621931.2 0 2018896.2 699096.1 0 0 733013.3 798349.8 0 1533568.2 712125.9 1035169.4 2006435.5 0 0 0 1656769.6 1600944.3 3208333 2805422 1944520.2 1271311.9 0 617628.7 0 0 774437.3 0 919402.4 0 0 0 0 555593.5 0 0 905924.9 0 0 0 0 0 2428406.2 2208817 737343.4 0 0 0 0 0 0 0 0 576971.5 0 0 0 0 0 0 0 0 0 0 0 1929797.3 1893305.4 2686446.2 2373721.6 2009013.5 1949698.7 0 0 0 0 0 0 0 0 927703.6 0 0 0 0 0 0 0 0 0 0 0 1574713.4 786744 0 0 0 0 0 0 0 0 0 0 0 692965.4 0 0 0 997911.7 1330414.5 1205089.5 443490.6 1293747.8 0 2952685.7 2332856.6 0 3515400.9 0 627803.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1008021.9 931665.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1785538 1680162.5 1966613.5 2670328 1672132.4 1707418.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 954809.5 0 0 0 0 2381763.3 2000306.7 493109.2 0 0 0 865754.1 0 0 0 682883.7 0 0 0 0 0 0 0 0 0 0 1420849.2 1143479.7 1348556.5 0 403.2741_99 C16956;C18866 Evocarpine;Iprovalicarb M+ACN+Na;M+2ACN+H Multiple NA;NA 403.2741 99 4;4 403.3412_26.2 6824505.2 5850140.1 0 0 8846191.9 5389829.5 4465326.3 5877051 6177465.5 6347656.7 0 8663175.7 7116282 8632068.2 4419937.3 6270562.7 6976464.7 6264107 5295353.2 9838832.5 7492773.1 6333964.6 4475696.7 4674372.8 8444359.3 11597098.2 0 5295504.4 5758461.2 4711071.5 12664614.9 4954809.5 3235724.9 6730365.2 5551660 7773984.8 5125634.8 6373695.1 4822184.4 7596294.4 4728069.6 4940315.1 5443293.4 10803298.3 5214093.4 4681810.2 5346160.9 6156819.3 22815196.7 7576048.9 4058715.3 3107018.8 6754973.5 7444149.5 7554966.8 4658319.5 9087380.2 9958033 4405203.3 14355556.2 9398707.4 6090219 5732431.8 6557876.8 7117690.3 5675719.7 1724191.7 10149175.7 5112850.5 11161330.2 5439103.5 5102348.9 4694603 13876000.9 0 0 3912999.5 8949376.2 6965828.5 13863758.3 4943453.7 4089888.7 12501432.2 3667378.3 6901877.2 2990435.6 5420537.1 11929732.9 5831334.2 6762309.1 5356641.6 5204878.2 5157747 7903847.7 4434905.6 5279830.3 5907707.2 6039736.3 4347426.6 6601557.2 9036626.3 0 0 8656962.4 10801690.2 7627166.3 11923534.5 6399347 15113497.7 6639290.8 6058152.5 3903222.3 5489920.5 13139735.1 5438009.2 4187474.5 7257151.1 5232864.1 7316599 3895887.5 5731797.2 3313116.4 5189633.9 4408794.6 5254291.9 6729672.3 2850760.9 13425370.2 7133358.6 11091933.2 4142339.1 3266393.6 3880219.1 4452266.8 7169150.9 7752386.6 5331256.6 0 4830431.9 4626163.6 9009295.5 5467622.1 4670864 4208119.4 4318186.5 8022622.1 5444906.5 6687273.9 6452504 1673298 8354109.5 8589334.2 6434447.3 5388412.9 3647499.1 7867183 7544453.4 8487671.8 10246252.5 7371742.2 7634899.5 5488355.8 6064597.4 19724017.4 3957121.8 6200165.4 12573775.5 6753876.5 2766814.6 6223967.4 7077761.1 4664321.8 5442175.6 11257495.4 3938710.8 7724916.7 6556527.6 4551007.9 9289116.9 7969395.5 7265656.7 4215160.6 7787961.1 11493446.9 12879845.2 11111521.6 4581058.4 9622341.6 4675304.3 6943207.6 6006073.3 5826463.8 8644792.3 7073953.5 7622316.7 4546348.5 4179032.5 0 4173517.5 4766700.2 0 0 7883232.1 5040025.8 5760897.5 5358394.9 7021485.9 5731803.8 3378834.7 6688620.2 7435379 4006078.2 1891577 8666770.5 5672882.9 7511127.7 4492868 5408395.3 8631592.5 5853889 8604355 4553203.5 0 0 3865150.7 4177736.7 4243820.8 2905876.5 15479790.2 5079379.9 9243817.7 14772999.7 4927096.6 11874288.1 0 6507531.6 6431486.2 11495402.3 4979864.9 5393770.4 5929561.5 9846225.4 7075721.6 0 3964690.6 0 8324661.7 403.3412_26.2 - - - - - 403.3412 26.2 4 403.3575_25.9 0 932596.4 0 0 0 7996853.1 6547927.3 5273831.1 4686423.8 9898009.3 8900203.1 4964501.6 0 0 1627940 2905289.3 0 0 5391501.6 2227819.9 4998337.2 4101957.7 5569259 4280822.4 0 0 84095.4 5101466.3 4646890.3 7492002.6 0 5200727.2 8645875.1 3593953.6 0 5884299 5343497.1 2213407.1 2085065.8 0 2287173.2 6553027.3 5025397.2 0 7631912.4 8971319.5 4595612 2208475.6 0 0 1657228.5 1865212.5 0 0 0 3333999.6 0 0 3848888.6 0 0 4676951.5 3526608.8 2632654.3 0 3836867.2 9751146.7 2633047.6 5047775.6 0 5261888.1 2017497.7 5891536 0 1953432.6 0 1224585.5 5987829.3 4910036.6 5080433.3 4283529.2 3534009.1 0 2805142.7 8344958.3 9664634.9 8803508.2 0 3366980.7 0 0 4705660.2 2602875.5 0 3519851.4 5316057.1 9794562 10386379.8 0 0 1464213.5 0 0 3692657.5 0 2482931.9 0 0 4347879.4 5947166.7 2256442.7 3545697.3 3303067.4 3647520.3 11516911.5 2522109.7 7955722.9 5923765.1 2521684.8 6918007.8 1752329.9 8821284.9 4924329.4 0 4554777.8 0 5017576.4 3797500.4 7811148.3 4309936.2 2690976 10460849.9 3717751.3 4341495.8 9637095.5 5527075.2 0 1598169.1 5151329.9 3987362.7 5270651.8 3402672.1 2326113 1806853.1 6849900.9 0 0 0 0 4168115.9 0 0 5223444.6 1197567.3 7484778.1 0 0 0 0 0 0 7675645.5 3362115.4 5287824 3524400 5158344.1 7627267 3884446.9 9944191.1 0 0 3145736.4 2057511.9 1871045.9 5582766.3 2561875 7138365 0 0 3390154.5 9982570.6 0 4249193.8 1794275.7 4904191.9 0 2854236.7 4246703.8 0 0 5188752.1 0 5835098.9 5473541.6 4035279.8 3385973.2 0 124695.4 5425749.6 1576608.5 0 0 4575235.7 11403569.8 5031481 4767040 4544471.9 2913638.4 4665296.3 5384840.5 4971807.7 5649374.8 7769081.8 3479609 3525972.5 2561133.5 8122544.7 2187762.2 2120615.3 6338289.4 7147049.8 4646150.1 0 0 11766579.9 4802579.7 4285441.6 3478720.2 0 1030310.7 0 0 1770533 0 2055810.5 3774272.7 4141838.1 3065635.6 7008210.7 4289125.2 1861345.4 5984011.9 3075123 0 0 0 0 403.3575_25.9 C03594;C05418;C05451;C05500;C05502;C13550;C14151;C15519;C15610;C15882;C15992 7alpha-Hydroxycholesterol;Cholest-5-ene-3beta7alpha-diol;Cholesterol-5beta6beta-epoxide;5beta6beta-Epoxycholestan-3beta-ol;56beta-Epoxy-5beta-cholestan-3beta-ol;7alpha-Hydroxy-5beta-cholestan-3-one;5beta-Cholestan-7alpha-ol-3-one;20alpha-Hydroxycholesterol;20-Hydroxycholesterol;22(R)-Hydroxycholesterol;(22R)-22-Hydroxycholesterol;22beta-Hydroxycholesterol;Cerebrosterol;24-Hydroxycholesterol;Cholest-5-ene-324-diol;(24S)-24-Hydroxycholesterol;(24S)-Cholest-5-ene-3beta24-diol;delta-Tocopherol;25-Hydroxycholesterol;Cholest-5-ene-3beta25-diol;Cholest-5-ene-3beta26-diol;Cholest-5-ene-3beta27-diol;26-Hydroxycholesterol;27-Hydroxycholesterol;2-Methyl-6-phytylquinol;2-Methyl-6-phytyl-14-hydroquinone;2-Methyl-6-phytylbenzene-14-diol;2-Methyl-6-phytyl-14-benzoquinol;Cholesterol-5alpha6alpha-epoxide;56alpha-Epoxy-5alpha-cholestan-3beta-ol M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=OYXZMSRRJOYLLO-AWBHSAGMSA-N;NA;InChIKey=HWOOALPDOJHOPO-SENDYOAPSA-N;InChIKey=MCKLJFJEQRYRQT-MGNSQDQZSA-N;InChIKey=RZPAXNJLEKLXNO-GFKLAVDKSA-N;InChIKey=IOWMKBFJCNLRTC-XWXSNNQWSA-N;InChIKey=GZIFEOYASATJEH-VHFRWLAGSA-N;InChIKey=INBGSXNNRGWLJU-POAVOMIWSA-N;NA;InChIKey=GTWCNYRFOZKWTL-XQNSMLJCNA-N;NA 403.3575 25.9 2;2;2;2;2;2;2;2;2;2;2 403.7805_99.1 0 1259388.7 1675167.8 1535827.2 753350.4 1031892.9 659115 379123 1134679.7 0 506274.5 0 0 0 676716.7 0 0 0 0 783698.6 815237.3 0 619396.2 0 0 1989883.7 1820107.7 0 1879439.2 0 0 794162.6 574242.9 274471 1490673.4 0 767485.6 0 934781.8 514226.8 0 0 777310 824831 727776.5 1167199.3 876310 843936.9 803992.4 650520.8 2809708.6 0 0 0 0 662785.6 0 0 0 0 710887.2 0 912133.5 0 593772 745191.9 0 0 648283.2 0 0 0 0 0 2063522.1 2766412.6 0 831963.9 0 2086042.5 626344.8 0 578732.6 1191297.1 0 652186.9 921906.6 0 0 0 852906.2 0 405239.7 575839.7 1012610.5 885737.1 756451.2 0 1224993.2 1890902.9 2319939.2 1657087.5 1349978.4 0 0 0 718489.8 0 0 0 0 0 657438.8 672357.4 0 0 0 751022.4 0 0 0 524385.2 1331769.2 1365133.6 0 712546.3 706340.7 828405.2 624538.6 443479.1 0 719135.1 0 752646.1 0 0 655467.9 0 0 938208.4 465619.5 0 0 656147.2 640198.2 0 2288393.7 2022853.6 0 0 0 0 0 0 0 0 0 0 0 0 240300.5 0 0 0 0 0 0 1583141.1 0 0 766262.7 0 0 1434334.8 0 0 0 0 0 0 0 0 0 0 698604.8 0 0 0 0 0 677245.6 0 0 0 0 0 1096304.2 0 1926645.3 1385073.3 1319796.2 1280703.6 0 0 0 0 0 2338614.9 369462.3 0 577695.6 0 0 0 898912 0 0 0 0 0 0 0 0 1145954.1 0 1044908.2 0 965728.7 493629.5 0 0 236573.2 0 0 0 0 0 1261737.5 0 502054.5 0 0 0 823103.5 0 1488931.1 0 403.7805_99.1 - - - - - 403.7805 99.1 4 403.9144_55.2 2918651.8 1079669.7 1835453.7 2097568.6 1344439.1 1560511.4 1241293.9 1487474.4 2210868.2 1267703.3 4617142.4 1018337.8 1977270.9 1721902.3 2516594.5 1202884 1504556.8 2234165.8 1029054 1834548.6 2699499.2 1805274 617832.2 1112210.9 1252598.7 1878269.3 1168644.5 467152.6 1684761.2 2844701.3 1848686.1 1917849.8 1394504.1 762159.4 2088210.4 1431974.7 1413979.5 1621860.1 1515288.1 3157412.6 0 1521687.2 1579828.6 1424055.4 1104933.8 1306712.8 1441145.2 1354145.8 1186629.5 765943.2 2512884.1 4696169.9 1721994.7 2077308 1952979 1783146.4 921320.3 1973069.4 2002780.9 2080552.8 1021507.9 2781752.8 1554099.5 1171785.3 1644359.2 1615536.7 1706768.2 1273093.3 979833 1563960.2 2302903.6 1751235.6 1164828.1 1361387.8 1279187.3 1325205.9 1231513.9 1450334.7 700036.6 1003533.5 2628285.3 1322278.6 1091112.5 1310221.7 1892685.7 1805511 2637191.3 2324061 2141012.2 983296.5 1904511 460356.3 1209801.1 1286671.1 2216372.3 0 3445086.5 909948.2 1342526.7 1593524.2 1264952.3 1712357.8 1868398 1071879.5 903530.5 881605.5 2189071.8 1509994.4 1659280.1 2075940.5 1453915 3899577 1534680.9 1819634.7 1735447.4 841064.5 1486614.1 2170607.8 1044615.2 1850572.2 1361351.3 2902992.3 1803217 1111741.5 1968471.4 1470363.3 2150754.7 1423505.8 936305.4 1533038.8 1385453.1 787439.1 2398870.8 1606133.3 1369497.3 0 2033758.8 48271 3784711.7 1225378.2 1598412.1 936666.2 1104245.5 1393204.3 1568015.7 3287858.4 1455085.5 1579162.3 2166648.5 3524753.8 1207989.9 393069.6 2035475.6 1312492.3 949339.4 2172137.1 1192667.6 1364381.1 3102047 1560106.3 2898932.6 2073586.3 894602 1582050 897209.5 1331907.3 1548153.3 2540620.5 1596317.7 1576005.8 1350151.6 1060848.2 1584740.5 3060525 566974.7 1859296.1 1368011.3 1664034.1 1262740.8 2189003.9 1387805.7 380925.7 1727045 1656459.6 2096430.4 1979245.5 1374570.2 0 3528774.3 1862493.9 1466408.2 1840954.9 1440984.3 2518514 975277.3 1477636.9 1835507 806020.2 1581608 1399835.3 870513.3 605728.9 1639590.5 1204789.4 1215233.3 2142164.7 2473803.1 1371879.4 1080874.1 1272835 2667317.1 1142841.9 2082618.4 2081735.9 2464837.2 1211945.1 1760426.9 4173357.8 1731486 1823569.3 1416264.2 1650893.1 1151719.7 2133967.8 2072569 1538671.8 896142.4 3184403.4 1679331.1 1304986.7 921732.3 2690239.9 215273.3 0 2694667.8 1464296.8 1385055.6 1814837.6 1131420.4 1377046.7 1718730.7 2137473.3 1480742.5 1224873.7 1164072.9 1060598.1 2784266 403.9144_55.2 - - - - - 403.9144 55.2 4 404.0477_69.3 0 538498.3 1927389.9 549737.7 488084.8 917823.1 2060799.2 953522.3 592355.8 292817.7 1765610.3 2487104.2 981476.7 1004564.9 1851237.1 979284.5 749337.7 996754.1 1070380.5 516400.3 369166.4 1433150 1608568.8 2103235.8 897659.5 4081645 1027040.7 1709133.8 871963.3 709265.4 456008.6 739021.2 388673 1130252 668698.8 872269.8 464154.9 660211.5 1539306.6 1843082.1 0 610056.5 2069177.2 727805.3 744242.3 1652326.3 538337.8 811950.1 183418.6 0 0 0 421720.4 4074770.4 475306.6 728484.6 843582.9 738098.8 1148821.2 1004500.4 715686.6 1281955.4 1057409.1 1847902.8 1165183.7 822990.1 648087 992084 721708.7 1441793.5 2237567.8 447469.8 822708 604955.4 0 3735870.4 712219.8 952827.7 1008119.5 685536.8 723218.3 1098829.4 802745.7 846834.4 1033925.8 1297762.3 824319.1 779273.5 1380046.3 698648.9 1066835.2 662871.3 0 919070.4 570128.8 757359.2 636991.9 0 543730.7 3860433 468530.6 2324004.5 2245840.9 969060.1 1481771.3 838700.2 581833.8 0 449245.1 1258901.8 983711.7 877724.6 1600096.7 805554.5 1114124.5 409005.6 364803.6 747280.4 576680.6 336167.1 1255572.5 1647995.6 415151.7 2196927.4 892685.3 282710 905345.2 1921425.8 944375.2 1937546.1 871424.8 335179.6 572957.7 1337882.3 451359.9 914181.1 1040222.3 0 1109947.4 785006.1 1391978.7 705282.7 3033072.2 571967.2 305591.7 3094282.8 300429 3757301.7 0 0 648752.9 0 1003679.5 1582440.7 1333021 1013176.9 698777.7 812282.9 0 350509.7 1304216 782195.9 1580798.9 482617 429370.9 578415.3 505261.5 839580.8 1286240.6 2171261 905146.1 740993.6 739294.6 726534.3 0 483399.7 1977881.5 1313623.3 457224.3 2466464 620425.4 2081495.2 1055711.1 1831088.6 859320.8 342732.2 4284723.6 1427446.3 1013753.9 194836 304184.6 571114.5 0 0 565137.7 1249236.3 1502389.2 309220 0 0 440270.7 2307911.5 379082.5 1168610 918058.8 1552024.2 951413.4 1009304.2 2148563.5 469241.8 1143837.2 1046846.5 443961 1838364.1 445266 868533 1501424.5 1740589 409115.1 576360.9 711914.5 509695 4511502 479520.4 525215.1 0 2345896.6 1557475.6 1022465.9 440512.4 1639594.1 0 550446.5 470002.5 0 2558630.8 375782.9 1436319.4 288320.9 640507.7 726241.1 585983.7 1089401.8 1957235 1372307.6 0 922114 404.0477_69.3 C08409;C08414;C11025;C11026;C11027;C11473;C14128;C17273;C17274 Glucoerucin;4-Methylthiobutyl glucosinolate;Glucolimnanthin;Coumaphos;Coumaphos anti-dimer;Coumaphos syn-dimer;Thiocyclam;Evisect;CGH 2466;Glucoaubrietin;4-Methoxybenzyl glucosinolate;Glucobarbarin;2(R)-Hydroxy-2-phenylethyl glucosinolate M+H-H2O;M+H-2H2O;M+ACN+H;M+2ACN+2H;M+2ACN+2H;2M+ACN+H;M+2ACN+H;M+H-2H2O;M+H-2H2O Multiple InChIKey=GKUMMDFLKGFCKH-MDWZMJQENA-N;NA;NA;NA;NA;NA;NA;NA;NA 404.0477 69.3 4;4;4;4;4;4;4;4;4 404.106_60.9 0 1913071.1 2001892.6 1733942.4 1103655 0 0 0 0 687982.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1782934.1 1472928.8 636970.4 3207741.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1674177.3 2345994.2 3749164.6 1347149.9 2382835.9 2459127.4 916335.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4406004.3 0 0 2369193.4 2029348.6 0 0 0 0 1201118.8 0 0 0 0 0 0 0 0 0 0 0 2071548.1 0 0 0 725521.9 2104297.3 2021093.5 1139377.4 1751795.1 1900689.9 1805990.4 0 0 0 4970494.8 3511093.8 0 0 0 0 0 0 0 1028184.6 1371208.7 0 796333.1 0 0 0 0 2039369.9 0 696313.5 0 0 0 0 2795764 0 0 0 0 0 0 0 0 0 0 0 0 0 2169965 0 2162956.8 2006126.6 1549976.2 1707369.4 2412417.8 1933348.4 0 0 625722.4 0 378317.2 0 2227605.6 0 0 1785714.5 0 0 0 0 708435.4 493781.2 0 0 0 0 0 2869220.2 2347357.7 0 0 0 0 0 0 0 623863.5 0 0 0 0 840443 0 0 0 1764398.2 1830032.7 788162.2 0 2121595.9 2586456.8 2792589.9 1883570 1632865.4 2035274.2 1959333.8 5527937.8 0 0 0 0 0 0 0 0 0 1413275.8 0 0 0 0 0 1110695.8 0 829893.9 0 2251082.8 2011911.4 0 0 0 0 0 1222423 0 1300338.9 0 0 0 0 0 0 0 0 0 0 0 1860225.7 1940023.9 1631558.9 0 404.106_60.9 C06050;C08569;C15770;C18439;C18470;C18609 2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate;5-Formyl-3-hydroxy-2-methylpyridine-4-carboxylate;Vulgaxanthin-II;DIBOA;24-Dihydroxy-14-benzoxazin-3-one;24-Dihydroxy-2H-14-benzoxazin-3(4H)-one;Cyclosulfamuron;Indanofan;Clethodim 2M+ACN+H;M+ACN+Na;2M+ACN+H;M+H-H2O;M+ACN+Na;M+2Na-H Multiple InChIKey=JTWNWNJMNSJYDL-UHFFFAOYSA-N;InChIKey=POYIZOSTYKKRNT-XWKOYBCNNA-N;InChIKey=COVOPZQGJGUPEY-UHFFFAOYNA-N;NA;NA;NA 404.106 60.9 4;4;4;4;4;4 404.2186_27.4 5744097.8 8407346.6 0 0 10828311.2 7504290.5 7231217.3 8283172.8 9514528.4 5302483.5 6775044.1 7960600.3 5189450.9 12612748.4 9805237.8 8327595.3 7326224.5 9552907.4 4752422.2 12286510.8 8689752.8 8285863.9 11652824.2 5150532.4 14295171.9 0 0 9177542.6 9599825.8 4585153.1 12022248.4 7396564.3 6792457.6 7971991.1 8217507.7 7155712.1 10213757.4 7250755.8 7114372.8 7055663.9 5406808.2 6285620.5 5670540 7928821.2 4199493.6 5882848.7 5462477.7 5046816.8 0 0 6162573.3 9860900.9 0 13639450.6 7180739.7 8346359.4 9796328.1 8276185.3 9272443.8 9684366 4673331.2 7929186.3 7415288.3 6281719.5 7200386.6 7457257.7 6062744.9 8787816.7 9657981.1 13300024.7 6202213.7 8630845.8 4567216.4 7074949 0 0 9280841.4 4797241.8 10086469.5 8703885.3 8993772.7 6405711.5 10009620.4 6120105.2 3594147.3 6738378.3 6009846.3 7927766.6 6811845.3 5583366.1 6964568.5 6129187.8 6544549.4 10997733.1 4334729.8 8003758.7 7209121 0 0 9649029.3 8399262.1 0 0 8372606.7 6316056.4 7602532.5 7816120.6 7396665.5 8208771.9 8963683.3 8260208.3 8261492.4 7672827.3 12476485.9 5429499.3 7726564.7 5452062.1 5568911.5 9108136.3 7173346 7147016.2 4785606 5495958.1 0 6477695.1 6030189.6 11145746.9 6910609.9 6070739.6 6602970.4 7663343.4 6309257.5 7285342.7 8335300.5 11404118.9 7957198.4 9466459.7 0 12072817.6 4903872.1 9881833.6 5766180.5 9475138.5 6203094.4 7068946.5 6921617.9 0 0 0 10738037.4 2592106.8 0 6714595.8 6947315.1 13474571.6 10870194.8 6787135.1 12077926.6 5193908.1 7226513.9 6845269.3 7907318.7 8597181.8 9722054.5 6878237.6 7538980.3 6878974.4 4959065.7 5914100.8 6215309.8 8687560.1 4854940.9 6173414.1 0 0 6347278.1 6955654 6302536.6 6510433.4 14933862.1 6521712.1 6046367.8 9163308.8 6348345.3 8166633 7828251.5 10335235.3 6701312.5 8698617.2 6347286.5 6558000 10317959 6457281.7 6435669.3 7704398.7 5498653.6 9721497.9 0 10124320.2 10344602.6 0 0 5417651.4 8007158.5 9995754.5 5321473.5 8111842.2 10174596.8 6430990.3 6506811.7 13670633.1 4220996.7 5113939.1 11444882.1 4976539.5 7176522.4 5783260.4 7190597.4 9132602.1 7415335.7 9105636.4 6286587.5 0 0 5783958.6 8440051.8 3842853.8 4608268 7995322.8 6859824 9481944.4 7107121.2 9023457.6 10321221.4 0 7179530.3 6862420.8 10434225.2 8476560.9 7075043.8 9270651.4 8500942.9 9540531.3 0 2792284.3 8389751.9 5303883.1 404.2186_27.4 C12332;C12340 Militarinone D;Ancistrotectorine M+H-H2O;M+H-H2O Multiple NA;NA 404.2186 27.4 4;4 404.3003_26.4 2630490.1 4850189.7 9493359.9 10280195.8 5852980.4 4112456 3197814 4308908.2 4088222.7 2026020.3 6397800 4731900.9 4771040.1 5469862 3586445.6 5020698.5 4063468.1 4618666.9 5268685.1 4513552.1 3292687.7 4929944 3487735.1 5042694.8 4728688.1 9349399.3 25587274.4 5910987.2 3682189.8 6326866 6699863.3 3150302.9 10334223.1 2991242.2 4053152 9714288.9 5539927.4 4428972.1 3600199.6 3986216.6 3576927.7 3751918.2 4777636.6 4248164.6 3899387.6 3570745.9 3609923.8 2703898.2 19649588.3 0 4616108.3 0 11024097.1 15696563 4351085.2 4051769.2 5184800.7 5352531.4 4666800 3932045.4 3773636.4 7808065.3 3898652.2 4459170.9 3162431.9 4921344.1 3235500.2 4314041.1 4359573 4093210.5 7446004.2 5842658.5 3871838.3 3636346.1 0 27006689.7 4121373.8 4740750.8 3725039 5652071.2 6219478.2 3620885.8 3900613.8 3287627.2 3895145.9 3397475.1 3631814.6 3475035.8 4259832.9 5289244 3667103 7596998.7 5583785.9 3865723.2 4215026.9 3737423.5 5649141.2 15286462.8 0 0 0 0 0 5933074 4827716.3 4309949.3 4079471.8 3741286.6 4088289.2 4200808.9 3530958.6 5269820.3 2747790.6 4206180.2 8385926.3 2690568.7 7862218 6009599.9 3307214.2 4607491.7 4901244 5460373 3570310.2 0 3724846 4393448.7 3646385.6 4536869 5449193.5 6034019.2 3993431.4 4337168.5 4340608 5234565.7 4496367.8 8862720.4 4787927.3 633690.3 2676625 3751299.3 4516938.7 4373510 5201772.5 5051809 5454284.3 4577906.6 28647957.2 9994372.8 0 0 0 28725109 8260707.8 5347405.8 2978272.1 6563689.2 4547676.4 4112129.9 7375428.7 4852182.4 3618034.5 3664881 3738661.8 4699772.1 4732386.7 4069259.2 5688252.7 4592858.4 5515810.6 4161671.3 4572292.7 4049279.4 4099042.6 4451976.8 15707528 5841776.8 5954720 3227378.4 4767870.5 4792616.8 5061274.6 4970832.4 4506663 4673059.4 6007985.6 5835416.1 4742125.2 4748109.4 3397374.1 4363424.1 4954770.3 4913031.9 5399915.2 4578812.6 3920531 4064786.2 3537374 12079902.6 0 0 14631040.6 0 3408411.8 861966.7 3494732.1 4187218.6 4318523.6 3696723.5 3265462.3 5662854.3 5377018.5 3625453.4 3106580.5 4387019.8 3160173.8 3326756.8 0 4403148.9 3666334.5 2939021.9 3508439.8 2597842.3 18512761.6 17363103.5 0 3435038.5 5937443.2 4640391.8 5490691.9 4538751.7 4249659.5 6253074.3 4178054.4 5578834 0 2859866.7 4346193.7 6050657.7 6682620.3 4193591.5 4491666.9 4666596.8 2374073.6 0 16307034.5 0 4995172.6 404.3003_26.4 C16747 Spergualin M+H Unique NA 404.3003 26.4 3 404.3613_25.5 0 0 0 0 0 1947946.4 1329418 560601.4 1114218.2 1289863.5 2155026.8 2250202.9 0 0 0 0 0 0 829797.8 0 0 0 599897.8 0 0 0 0 0 0 0 0 305413.3 1304417.1 0 0 0 0 0 0 0 0 1867915.6 0 0 0 1889943.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2775077 0 0 0 0 0 580112.2 0 0 0 0 0 0 0 0 700785.5 0 0 2033277.6 2141690.9 2014160.6 0 1217352.3 0 0 0 0 0 0 0 1543729.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2417545.3 0 2014450.1 0 0 963932.9 0 1709755.9 891234 0 0 0 0 0 1041567.9 493015.3 0 2284569.1 0 0 1663246.3 0 0 0 1163673.1 0 1005055.7 0 0 0 999884.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1147897.1 527077.2 0 0 0 1619575.2 0 1765289.6 0 0 0 0 0 0 0 0 0 0 0 1559696.5 0 0 0 0 0 0 1084075.1 0 0 0 0 0 722080.2 0 0 0 0 0 0 0 0 0 2997585.1 0 0 662423.4 0 1111266.9 0 0 0 1938932.6 0 0 0 0 0 0 1386380.8 1404100.5 838053.6 0 0 2673242.1 0 0 0 769570.1 0 0 0 0 0 0 0 0 0 706915.1 0 0 1035219.9 0 0 0 0 0 404.3613_25.5 C03594;C05418;C05451;C05500;C05502;C13550;C14151;C15519;C15610;C15882;C15992 7alpha-Hydroxycholesterol;Cholest-5-ene-3beta7alpha-diol;Cholesterol-5beta6beta-epoxide;5beta6beta-Epoxycholestan-3beta-ol;56beta-Epoxy-5beta-cholestan-3beta-ol;7alpha-Hydroxy-5beta-cholestan-3-one;5beta-Cholestan-7alpha-ol-3-one;20alpha-Hydroxycholesterol;20-Hydroxycholesterol;22(R)-Hydroxycholesterol;(22R)-22-Hydroxycholesterol;22beta-Hydroxycholesterol;Cerebrosterol;24-Hydroxycholesterol;Cholest-5-ene-324-diol;(24S)-24-Hydroxycholesterol;(24S)-Cholest-5-ene-3beta24-diol;delta-Tocopherol;25-Hydroxycholesterol;Cholest-5-ene-3beta25-diol;Cholest-5-ene-3beta26-diol;Cholest-5-ene-3beta27-diol;26-Hydroxycholesterol;27-Hydroxycholesterol;2-Methyl-6-phytylquinol;2-Methyl-6-phytyl-14-hydroquinone;2-Methyl-6-phytylbenzene-14-diol;2-Methyl-6-phytyl-14-benzoquinol;Cholesterol-5alpha6alpha-epoxide;56alpha-Epoxy-5alpha-cholestan-3beta-ol M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2] Multiple InChIKey=OYXZMSRRJOYLLO-AWBHSAGMSA-N;NA;InChIKey=HWOOALPDOJHOPO-SENDYOAPSA-N;InChIKey=MCKLJFJEQRYRQT-MGNSQDQZSA-N;InChIKey=RZPAXNJLEKLXNO-GFKLAVDKSA-N;InChIKey=IOWMKBFJCNLRTC-XWXSNNQWSA-N;InChIKey=GZIFEOYASATJEH-VHFRWLAGSA-N;InChIKey=INBGSXNNRGWLJU-POAVOMIWSA-N;NA;InChIKey=GTWCNYRFOZKWTL-XQNSMLJCNA-N;NA 404.3613 25.5 2;2;2;2;2;2;2;2;2;2;2 404.3737_26 2646554.2 4047461.1 0 0 4438987.6 3990805.1 2383728.7 4260707.2 4145120.7 6355448.7 2417132.3 4432090.9 5131604.4 3813408.2 2672660 5647994.1 4632713.3 5943444.2 4648539.3 7078869.6 7355626.9 6682380.9 1507840.1 3867839.2 6768431.8 0 0 5581817.3 6442425.2 0 7228067.3 3733240.6 5698800.4 6875080.4 4131998.2 580955.7 5275898.8 6241732.6 3907324.6 4610722.7 3047569 4629542.7 6317656.2 5162865.3 4415903.1 3132789.1 5266037.4 2915061.8 0 0 20750799.6 14998014.2 0 0 4440012.3 2552956.1 7818180.2 6396119.6 2402589.3 4810118.3 3408827.4 3317387.9 2403955.9 4796975.3 4559391.3 10264315.4 798731 5128368.6 4822996.9 7564808.7 5763119.5 7393500.9 3270715.3 6734942.4 0 0 2812537.1 4229317.8 4767821.2 6891689.1 6722961.8 2911305.6 5019434.3 3104891.6 3220855 1925300.9 1853112.4 3657372 6380890.4 6782888 3363003.4 4460224.1 4122365.4 5109413.7 5882812.4 4564328.9 6229252.2 0 0 0 9323121.6 0 0 3894800.1 9256715.2 5379432.6 5081216.3 6400373.4 8348078.9 5506983.7 3126914.4 2560004 4594138.8 4373717.6 4916835.7 2634741.3 2783701.2 3052151.8 6597784 3968564.3 2778174.5 7120611 6424906.3 0 5876851.9 6888529.2 6809820.7 4106009.4 6888990.5 3073333 2575147.9 6298300 4636802.6 3610552.3 6423911 5585241.9 6584779.4 0 5300091.2 5592113.9 5150930.7 6632736.9 1489728.5 3015273.1 5212691.8 5306221.9 0 0 1301058.9 5816387.3 3961264.1 0 4675874.3 3857677.3 3876545 3480051.8 6147769.9 3861706.7 4279206 5058904.8 3421586.1 3501292.4 4070805.4 6090788.1 4780352.8 5341536.7 5242814 5221663.5 4069559.5 5089692.6 5229280.3 3900650.9 4459270.3 0 0 3969699.9 5010882.7 3753139.3 6377421.4 6018145 4494014.8 4128890.6 4856454.8 5681434.8 5665772.4 5189632.7 5443799.2 4194476.3 3888741.3 5385922.3 3333913.6 4176321.7 4371008.8 5394558.1 6155350.9 4185318.3 0 0 24380951.6 0 0 0 5018501 3809870.1 2994154.5 4622419.6 3728968.5 4354627.9 3755897 5562924.2 5127823 4026637.4 3504526.8 3293144 4964958.6 4578510.9 5344588.5 4727326.1 5702324.4 4492264.2 5153418.7 5582666.3 0 0 4349401.4 4346306.5 3342159.7 4208869.5 4974359.9 4731444.6 6081940 4886738.4 4491350.9 4190731.5 905887.4 4387172.2 3560335.5 4032171.3 4453946.6 5143795.5 4314522.5 5887860.6 4254592.1 0 0 22579992.9 3941818.9 404.3737_26 - - - - - 404.3737 26 4 404.5558_68.1 0 0 36851573.9 39968558.2 8062748.7 0 0 0 0 0 4565728.7 0 0 0 0 0 0 0 4362568.7 0 0 0 0 1760284.1 0 40477766.5 51329203.8 9519382 0 4244999.9 0 0 4280362.4 0 0 1406208.6 1645259.7 0 0 0 0 0 0 0 0 0 0 0 38265671.9 33994613.1 5918520.3 3810135.9 72081023.3 54044324.3 5471296.5 0 0 0 0 0 0 3369950.4 0 0 0 0 0 0 0 0 2160663.4 0 0 0 42752812.4 39952218.5 2913193 0 0 0 7399645.8 0 0 0 0 0 0 0 0 0 0 2795014.3 0 0 0 0 0 26180847.5 25588321.1 3776999.9 0 37064297.1 29977499 8612918.9 0 0 0 0 0 0 0 0 0 0 3369993.2 0 0 2673899 0 0 0 3121301.8 0 31050812.1 0 0 0 0 2379434.2 0 0 2416527.1 0 0 0 2734314.8 0 0 0 0 0 0 0 0 0 0 58387406.6 60933240.4 8644364 1091560.4 63467884.8 11956219.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 46717674.5 10016276.9 0 1185283.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34563571.9 19007111.1 0 2001657.3 36462174.3 32812354.2 0 0 0 0 0 0 0 2010561.4 0 0 0 0 0 4484526.1 0 0 0 0 0 0 48958725.9 43686525.6 2735341.2 6188886.9 1388039.4 0 0 0 0 0 0 0 0 0 0 0 1396071.5 899647.7 0 0 0 29600672.3 22731037.5 0 0 404.5558_68.1 - - - - - 404.5558 68.1 4 404.6847_57.9 2831465 24600676.1 17713327.9 17641647.9 5256039.4 5876123 5464526.5 6118427.3 7060869.1 5981591.5 5801381.3 6031221.9 4560384.2 5508808.9 5258674.1 4945966.9 5906053.4 6004148.3 6034545.5 6232047.6 6576416.7 5956804.4 5709537.5 4763973.5 6647393.3 18385860.2 16698664.4 12942366.6 6051313.3 5709603.4 6283587.1 6067516.5 7808738.1 5413838.8 6181647.3 6144592.1 6394780.8 6520748.4 6348738.7 5461165.4 3950056.7 6010530.3 6199852.1 5320296.9 4857307 5740531.1 5516550.2 6260703.1 17526817.7 17044634.2 19286901 23959327.6 16837018.3 17253864.6 5194365.9 5026993.7 5873106.3 6874822.8 3385798.1 4760927.2 5653799.3 3707429.2 6189391.8 4571611.2 4241607.2 5010741.5 6429807.6 5964977.7 4162735.2 5060245.4 5043379.5 8740481.9 6024257.8 4771460.2 16376861 16587968.7 5074402.8 5357831.6 5386074.7 5969553.2 5975850 4043915.9 5152606.2 6298198.9 4240261.4 6854832.9 6503369.1 4512881.1 6711983.2 9592587.3 4991206.7 5531898.8 13618510.2 4636909.7 6168399.7 5306488 7973534.1 15486511.7 16068367.6 19531727.3 22494547.4 17199303.8 17879011.9 5377814.5 5732916.6 4830650.6 5110067.4 6662411.9 4619949.1 4331665.8 4217155.8 4777208.2 5475472 6314391.9 5019617.2 5883946.6 5285540.8 4923431.5 6808015.7 6347727.4 5125224.9 6007074.3 5970410.9 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3875164.9 3385675.5 4463367.8 4026327.6 4610317 4148507.4 2473793.2 3915610.9 4213983.7 4095888 4714237.7 4300816 3004810 3516065.6 4742205.6 4732677.8 2810120.7 2846738.4 4517037 2869000.1 4027324.8 3265048.3 1957163.3 4452412.2 3768613.9 3837086.2 4246194.6 3707127.1 3640216.7 3932661.6 3843102.9 3631748.8 3573540.9 4136632.6 3610826.8 3994151 2786762.4 3519262.9 3888537.6 4009803.9 4417386.8 4195057.7 3940335.6 3689578.6 4035505.2 5802018.7 5090360.2 4274948.6 4331643 2658842.6 4328914.7 2790817.9 5129879.2 4210962.8 0 4325077.4 3161507 4776253.6 4285007.7 4123761.1 4060472.6 5257566.4 3991360.6 3598683.1 4090484.3 3075672 3824461.3 404.8207_56 C11090 Endosulfan;Benzoepin M+H Unique NA 404.8207 56 3 404.8464_58.1 0 0 4346625.4 0 0 0 0 1114526.3 0 0 0 775649.2 958198.4 0 0 1964652.8 0 1087626 0 0 0 0 0 0 0 0 0 0 1260031.5 0 1060980.9 0 0 0 0 0 0 0 0 1028212.2 0 0 0 0 880202 0 0 0 4896699.1 5485335.3 0 0 0 0 0 0 0 994831.6 0 0 1173301.1 0 0 0 2730743.1 0 0 0 0 1391839.5 0 0 1003106.9 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9433689.9 9226820.3 9545813.8 8212264.8 9012624.9 9371813.1 8292811.9 10611324.3 10646773 9223327.7 8747329.8 7841439.9 8539730.5 28283244.3 29008581.6 19411868 9567362.6 5673136.1 11660334.3 7874674.9 9744516.4 9617825.1 9441091.6 9979371.9 9556926 10446481.4 11301346.5 10713616.4 7057147.3 8033981.4 9087718.5 13880936.9 14218403.1 12343947.3 12381411.6 11981954.8 33912903.9 34450950.1 30335839.6 24835444.8 34095888 34761762.6 9871512.2 7433243.5 10274155.7 10110166.1 7775206.6 9605041.1 9226545.4 6309859.3 11351938 8966907.7 9077877.4 10582367.6 7928762 10589742.3 8893586.6 10978046.3 7654168.3 12041833.7 9535524 8604509.9 33387200.6 33752182.1 10232198.4 10920409.3 10262676 10318096.8 10062093.9 10680777.5 11687673.7 11663631.1 9701711.4 11945935.6 10033006.3 8374314.9 10037248.1 13812145.1 8626036.4 8746466.1 21023053.4 6230555.4 8821578.4 11429727 13297858.5 30509545.1 30422176.5 22719106.8 24822934.8 31585761.5 31687727.6 6953045.5 9579616.9 10382015.1 10851472.9 13152779.8 7656953.2 8753700.6 8921661 11637351.4 10967523.4 13684046.8 8556402.6 11155369.3 8566434.4 9522108.9 11172306.6 9010698.2 8901575.8 9415209.6 8456660.8 32414153.1 10188941.9 10146565.6 12773629.6 12648545.8 9738831.1 11709750.7 10239744.6 10519315.5 12123143.2 11220544.9 10770576.6 9357996.2 11340386.2 4096436.7 9112512.5 12230875.1 12229692.4 9079411.9 15331657.8 11571077.6 12429958.8 9213279 37514081.7 36588380.6 30410147.8 23391422.6 33689272.2 26419846.8 8229037.7 9415257.3 8485710.9 3591994.3 7766553.8 10689816.9 17231106.5 7912695.2 8085120.7 9946518.4 8488208.1 8629890.2 6048167.3 10732742.7 9781780 12414057.7 9513215.5 7637473.2 11707785.8 9313359 10815142.6 37163555.9 30478128.8 9569896.6 9294659.5 10498759.8 11270162.8 12077738.7 10454697.2 12231412.6 9901378 10875379.3 15509748.8 11969920.6 11619261.5 14100069.7 14607604.5 8706920.5 12467808.6 12730564.8 13424041.5 13042075.7 8959440.8 11242900.2 40336025.9 23954632.8 22463025.1 22546832.9 33247622.3 30699340.6 10020631.5 4354208.2 10991943.3 10611526 8313590.4 9481963.7 12667312.7 5474692.5 12399600.7 9194407.4 12107658.2 12028549.8 11985151.5 9424292.6 11888053 9802666.8 11372296.6 11305365.9 9881191.6 13056312.2 34105320 33983405.2 11119528.8 11507925.4 8159526.1 10257972.8 10836895.4 10492283.9 9829202.6 20593826.1 11096118.5 10378405.9 4257195.6 10667972.1 10996202.1 11819207.8 10614739.2 9128867.1 9587466.8 6412842.6 10274371.2 33594284.3 31709245.1 22116705.3 8200835.3 405.1086_61.5 C02712;C17248 N-Acetylmethionine;N-Acetyl-L-methionine;4-Methylthiobutyl-desulfoglucosinolate 2M+Na;M+ACN+Na Multiple InChIKey=XUYPXLNMDZIRQH-UHFFFAOYSA-N;NA 405.1086 61.5 4;4 405.2233_69.4 0 0 10704916.5 10603813.4 615193.1 0 216652.3 911845.7 4452180.5 0 0 0 135898.5 5236991.9 3888074.4 1205541 1974211 2211951.7 0 908236.4 989164.2 0 1956195.2 3663704.3 259145 7615206.3 8462626.7 2901595.6 1473928.5 0 0 99062.7 11598832.5 3704256.5 0 0 936391.6 4276425.5 5444870.1 0 0 9915015.1 1840977.5 3834381.8 40593.2 0 0 0 6668577.9 9226922.7 0 0 12954106.2 13722242.4 0 497954.3 565906.3 1086055.6 3281459.9 3960808.8 909669.9 0 0 0 445558.3 1006614.4 470391.3 3047195.2 1301390.2 4857358.1 0 0 0 2563772.7 11502570 10960376.3 4329878.1 0 1489856.5 6207639.2 453413.4 0 820699.9 0 0 1803408.3 0 440594.5 0 1198924.2 464270.9 2776157.5 818332.8 5139002.9 467346.3 445256.7 0 7162080.9 4543475.1 0 0 7699348.2 6095877.4 0 5352363.9 0 5112869.4 0 0 0 2214960.4 280364.9 0 2240172.6 1141837.1 2273689.1 0 0 0 0 0 0 1127463.5 7895693.2 288748.1 0 0 2683864 0 2540920.7 420351 399176.3 0 0 271723.6 300809.3 287002.7 0 1581333 0 0 0 1688061.7 3268663.2 0 0 13659252.7 13016587.3 0 0 16145292.4 2024530.1 1151929.8 0 0 294638.2 0 2192156 0 0 0 3223800.5 99445 126089.6 0 469364 0 185700.4 0 1298841.8 869348 2632238.9 0 12286807.8 5101282.8 0 3265188.8 0 0 3301218.2 0 0 7102005.7 0 0 4015550.9 6372406.5 1586078.1 2344886.8 0 0 1582457 0 0 0 0 5264443.9 3181581.7 0 0 8094671.9 6407926.7 0 0 6114218.1 9001717.1 0 0 5748069.2 0 2188922.1 0 0 0 0 1630167.6 0 1872548.4 0 0 0 0 5416830.8 10267745.9 0 0 0 0 1262781.4 0 4121114.4 0 0 1509880.1 0 0 1473026.2 3843773.5 0 0 0 0 0 4385493 3365779.6 0 0 405.2233_69.4 C02821;C19988 Cortisol 21-acetate;Hydrocortisone acetate;Cortell;Strophanthidin;Corchoside A aglycon M+H;M+H Multiple NA;NA 405.2233 69.4 3;3 405.2997_25.9 3974591.3 0 14211007.3 0 0 0 0 1803471.7 0 0 0 0 0 0 0 0 0 0 0 2218708.1 0 0 0 0 0 8000480 9869866.1 0 0 0 0 0 0 0 2562762.4 0 0 2104614.8 1685889.2 1736060.6 0 2739822.4 0 1621207.3 0 5468557.1 0 1005217.7 13558961.3 4646103.1 0 0 9982129.3 10555637.5 2396507.6 0 0 0 0 0 1131653.6 0 0 0 0 0 0 0 0 0 0 1286958.2 1394450.8 0 12059870.8 0 0 0 0 0 0 0 0 0 0 0 0 696522.5 0 0 0 998174.1 0 0 0 2131413.1 0 5902978.2 6139046.4 0 0 6886537 4480561.5 2061276.9 4524216.5 3683040.7 0 2814773.7 2772452.3 2432131.5 0 0 0 0 0 0 3877127.5 0 2669630.8 2704658.1 2339994.1 0 0 7670528.7 0 20530125.1 0 0 0 2047352.5 0 0 0 0 2267211.4 0 0 0 0 0 0 0 0 0 0 16021159 5833353.7 0 0 0 2208697 6465900.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337481.7 0 0 0 0 0 11943452.1 7888516.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1886253.7 0 0 0 11078384.7 2936329.8 0 0 13063595.6 7199113.9 0 0 0 0 1535915.4 0 0 0 0 0 0 0 3250061.7 0 0 0 4494266.9 0 0 1426068.3 5880975.9 2905373.4 2327144.2 1135712.9 0 2391123.4 0 8744983 0 6930484.6 0 0 0 0 0 2452977.2 3326663 0 0 0 0 13909786.6 12181820.5 0 4539635.6 405.2997_25.9 C14624 Androstane-317-diol dipropionate;5alpha-Androstane-3alpha17beta-diol dipropionate M+H Unique NA 405.2997 25.9 3 405.3209_26.5 0 0 0 0 0 0 0 0 0 0 0 0 1698979.9 7010966.9 0 0 0 0 0 1679450.1 2533156.7 0 0 665479 0 0 0 0 0 0 0 0 0 0 0 0 2563219.8 0 0 2661933.1 0 0 0 0 0 0 1964090.8 0 0 0 0 0 0 0 1726354.4 0 0 2289920.3 1068308.7 0 2264758.3 1363079.5 12379569.4 15603261.9 1184311.9 0 0 1529409.8 0 2283409.9 0 5327318.8 3621998.7 1438408.8 0 0 3928019.1 1643608.1 953138.1 1234464.8 2489406.2 0 3317674.5 0 0 1691809.7 0 1863836.2 0 3328819.7 3398583.2 0 3839514.5 2959058.1 0 871967.6 2468206.6 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 3526650.8 690458.9 0 0 0 6764391.1 3203840.6 2748599.8 0 0 3115438.1 0 0 1180348.7 0 0 0 0 0 0 0 0 0 0 8854835.6 0 2899031.8 2481463.2 1480547.3 0 0 4706983.3 0 0 1401234 3395261.2 0 2226331.6 5462118.5 0 1438756.8 0 749169.2 2105342.7 0 0 2689285.8 0 675322.9 2018662.3 0 0 0 516878.7 6503292 4748614 0 0 739546.2 2515084.9 8556654.4 2348 2290002.8 0 2317826 297857.5 0 0 0 0 0 0 0 0 0 0 0 0 1054127.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2311502.4 0 0 0 11113485.3 971921.2 0 1130631 0 1505173.8 0 0 968963.9 0 2151386.3 0 0 0 0 405.3209_26.5 - - - - - 405.3209 26.5 4 405.3363_26.2 0 0 0 0 1362321.5 1246812.2 0 0 1404429.6 1310645.1 760158.2 0 0 0 0 0 0 0 0 0 0 0 1092486.5 0 1409409.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5330827.9 0 0 3409929.2 0 0 1588074.7 0 0 0 0 0 0 0 0 0 0 0 957346 0 0 0 0 0 0 1052473.5 1889824.5 0 0 931183.1 0 3195715.3 0 0 0 0 2689838.5 0 0 0 0 0 1340888.4 2108679.8 0 0 0 0 0 0 0 0 0 593520 0 0 0 0 0 0 0 0 0 0 0 748659.3 0 0 0 0 752717.9 0 0 958270.7 0 0 0 0 0 0 0 1284142.1 0 0 0 0 0 0 0 0 0 0 2721021.4 0 1769405.9 0 0 2105018.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 718613.5 0 0 0 1015980.1 0 0 853701.9 0 0 0 0 0 2932089.3 3468423.3 0 0 0 0 0 0 0 0 0 0 0 4210805.8 1361853.8 0 0 0 0 1786620.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3726104.9 1156680.9 0 0 0 0 0 1152255.6 0 660876 0 0 0 2702744.5 0 0 886243.7 0 0 0 0 2338371.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 405.3363_26.2 - - - - - 405.3363 26.2 4 405.372_25.7 0 0 0 0 2211967.1 11372348 4389357.5 4848635.3 6185095.2 16752010.8 4232490.7 4681641.7 4794275.4 812081 3654489.1 2648078.3 1348145.3 2739047.4 5104781.1 3442784.5 5243586.1 5722367.5 4672727 2031319.7 4059555.3 0 0 4993048.1 5952143.3 3653468.2 7758410.1 4648729 5210295.6 2522310.2 435776.9 2504094.8 2503778.9 3175749.2 4737109 1156853.1 2287996.2 6439694.2 8057112.6 1916739.8 13239823.7 12503472.6 3884964 5235332.7 0 0 0 0 0 0 1630520.6 3519333.2 2091089.8 1450572.6 4699671.1 7488679.6 0 3973925.8 3108308.6 1890030.9 8844364.9 5203146.7 5364352.7 2855523.2 6522429.8 3105233.3 4526659.9 20204941.6 5025941.7 2231202.9 0 0 0 4817638.5 7817313.3 6274783.3 3349809 4295938.7 1752887.3 2833241.5 4072795.9 5374445 5334941.9 1641123 7252203.7 2983697 2065215.9 3684005.4 2299729.1 2963332.7 3280838.4 7483152 11738947 0 0 0 0 0 19725380 3013011.5 7476329.8 4618490.6 2598897.6 1676948.9 6471498.7 7558409.7 3543801.6 4428389.8 4395716.9 3854036.7 7140890.2 768031.3 6047044.4 3506772.6 2516450.4 7513513.3 867388.8 5017009.3 5483133.3 0 6221177.4 2553987.9 5164708 4291788.6 4221618.5 3617663.5 1348527.2 9753115.8 2967358.7 4119005.8 3051186.9 3001489.1 1867506 0 6572206.4 5605674.5 5834412.4 2315318.3 950920.9 4100412 9169580.5 0 0 0 0 0 0 0 5468169.4 0 5112465.2 0 3609392.8 3720709.5 3081704.2 3083783.4 3741521.7 5443785.5 6377210.9 6553920.3 0 3953809.6 4874715.9 3103823.3 14883286.5 3919235.5 3474195.2 3710535.7 3906022.6 0 0 1530590.5 7366772.9 1303948.2 3354031.7 4822213.2 18314753.6 3261510.4 1975874 2585279.7 3533417 2878853.3 2317044.2 3631341.4 1453642.7 3385869.5 3899325.7 0 9050301.2 2870219.5 5645717 3723197.6 0 0 0 0 0 0 5812598.1 17752644.4 5414319.1 5165930 5482982 2265887.4 2595772.9 3140569.8 4230749.7 4695999.5 7324390.1 3296318.3 3826050.8 3602444.9 7320008.9 3505276.4 2374577.4 5857943.8 6016790.5 5486874.5 0 0 17533977.9 4128097.4 2281832.9 2790530.3 3961085 4402221.5 4853434.2 4748698.4 1667715.7 3286641.9 0 3832997.5 3155874.8 3199650.6 3395530.7 4653023.4 2015829.6 5628356.1 2035392.7 0 0 0 1068466.4 405.372_25.7 C05424;C05452 5alpha-Cholestan-5alpha6beta-diol;3alpha7alpha-Dihydroxy-5beta-cholestane;5beta-Cholestane-3alpha7alpha-diol M+H;M+H Multiple NA;InChIKey=APYVEUGLZHAHDJ-TVRYRFOISA-N 405.372 25.7 3;3 405.8117_228.5 2032164 3871538.1 1910694.6 771164.5 1334294.5 2862573.9 3069445.5 1795900.9 3660582.7 1145758.6 1770122.8 1644397 3740143.1 1540053.4 2071119.6 1409152.3 704356.4 711493.8 724092 389056.1 1921008.4 34780.7 157151.5 0 545399.9 614060.3 651078.8 101619.2 617259.8 333787.5 466238.7 394249.9 188815.4 0 0 0 0 271775.8 555853.8 880864.4 102153.4 21042.8 163624.9 0 456532.1 0 0 388813.9 0 641806.9 0 1316400.6 0 0 470350 2406427.7 0 119628.6 790231.7 0 1195987.4 725627.2 2310514.3 1703266.5 265672.4 0 1573490.3 596963.3 0 0 2895692.4 884958.6 1087480.2 271840.8 0 0 0 0 0 1781594.3 638930.1 0 0 0 0 501918.5 243008.4 723404.2 0 1078685.3 0 0 0 0 0 251046.7 0 0 0 0 0 0 0 0 0 0 0 551890 0 0 0 0 0 0 0 0 0 1054414.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282571.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 682580.2 424722.7 5449365.1 0 0 844994.5 625607.8 0 1213964.4 250369.3 0 0 777531.8 430290.7 1062997.5 0 344259.3 0 593799.6 431562 0 0 0 0 1436691.8 0 0 0 0 0 673322.2 0 0 0 0 0 0 0 776425.8 581910.4 586918 0 1133708.7 441713.2 932784.8 0 0 0 0 0 0 0 1540976.2 0 2066471.4 678751 1276023 0 0 1648686.6 682071.9 1805508.6 0 0 1580773.8 0 1753727 55528.5 1286492 283358.2 0 1053584.2 0 0 589347.1 0 0 518336.3 1467817.5 785222.7 176706.1 0 474920.4 498435.4 0 134795.4 1621687.6 0 312768.5 0 0 0 1023705 0 0 0 0 405.8117_228.5 - - - - - 405.8117 228.5 4 405.9669_66.9 31156890.5 55692506.7 40485179.8 38639594.4 31975266.9 38290230.3 41630935.3 49994771.6 28679013.9 29503438.8 27114285.4 25846593.2 38179128.1 34339427.5 35559934.6 34366786.8 41979510.3 37470271.7 24014856.4 47690707.6 35159046.8 40520596.6 38129992.4 34769836.8 37704432 42596904.2 37609511 23220548.5 50281964.1 30146173.6 43854032.1 52622810.2 31528797.1 20350001.2 35381635.9 30813839.3 43219301 36450495.5 42635827.3 38006201.3 24041733.5 25365434.5 39101901.5 41916238.3 23941219.8 37634115.5 44855421.4 40964835 39244467.1 37188597.2 55269253.2 58009492.4 43381377.3 43233996.1 33015257.1 32501942.7 32534089.1 34870033.9 28962278.3 51694551.6 46581063.6 34059203.2 38535370.6 33037106.6 43766328.5 33315054.7 53324543.2 29218668.9 28955960.5 37872105.2 30403888.1 36170937.5 35488734.2 33157867.5 40196370.5 40916697.5 29530138.2 38493308.7 50767813.5 33313259.9 51745932.7 36476052 35748264.1 28762273.9 28423894.9 51015492 31163692.9 23774199.4 50247010.3 25096213.6 34964431.6 49848474.9 34720756 27194763.5 33533726.9 45977999.4 36866729 35109768.2 34494995.9 50649577.6 53856666 39431353.9 36854379.5 32022486.7 35900032.3 31548164.5 32136250.2 37164192.8 42433382.1 42011556.9 37788359.7 35929471.1 44697339.3 40184827.3 34469002.4 25295010.8 30710650.7 29744115.8 32786187.6 33318483.4 30134916 42067640.4 35645440.1 38691431.6 31594319.6 37591911.6 47266040.6 35928033.3 29422820.3 36742834.4 28527728.7 29107140.4 43778018.8 37581219.5 30201065.8 29842754 29414728.6 14539285.2 37693036.6 36435616.4 46535548.3 28289769.8 44067917 37781812.7 47309230.9 50962555.5 44161041.1 45606485.3 66681102.5 53025502.8 37771844.3 21280995.6 47157213.8 24912069.8 28518171.3 28044132.5 34334576.3 38212379.9 40740439.4 41202495.5 33073729.5 40837268.2 32849334.1 33314562.1 35222830.8 30527137.7 35454988.1 37741561.9 36799279.1 39188681.2 32234793.2 33768301 29857255.5 45454518.4 28068635.1 34713747.9 40176056.6 47565144.1 31923523.7 40178113.3 41952280.3 25475852.2 37942657.2 34295229.3 50268287.2 48738058.8 25597335.5 31841641 26429850.2 34982008.5 39050443.1 43209662.1 48677641.1 56358755.5 29184602.7 30221655.2 41640441 25099009.3 55078390.4 58703402.9 36534725.8 37226673.3 36158607.9 38259339.8 32993729 38260119.5 45016775 37872104.6 28287723.1 33979672.5 47068564.2 43641212.8 32531898.5 57923987.6 45429158.4 39702168.7 31088095.8 32798870.3 29337358.1 36562162.7 38836807.3 49003043.2 42935572.5 41327170.8 42361774.5 42577081.4 33757545.5 40452456.9 30097205.2 36060755.6 33943416.4 38484527.2 28325698.6 27757729.2 19793489.3 34694635.3 30090403.9 35294575.5 27966359.5 33917506.8 36926334.1 50618599.8 32816830.5 35272377.9 26617114 49823805.8 20722189.3 405.9669_66.9 - - - - - 405.9669 66.9 4 406.113_60.6 0 1059858.3 1377579.9 1728568 1623682.4 0 0 0 0 2405294.8 0 0 0 0 0 0 0 0 0 0 0 0 3350677.9 1187613.6 0 1194550 1596141.9 909487.5 0 0 0 0 0 0 0 0 2168469 0 0 0 0 0 2955635.5 2928362.8 1163090 0 0 1736025.3 1767170.2 1534395.6 1366536.6 1527932.3 2009485.5 2776527.1 0 0 0 1116574.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2851664 1889939.4 0 0 1410635.8 2132591.9 0 0 0 437359.8 0 891978.7 0 0 0 0 0 0 604082.7 0 0 0 1450306.9 1799469.4 1798610.6 1301978.6 875809 1474552.5 1589629 0 0 0 1990627.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1482647.8 0 0 0 0 0 0 2133953.4 0 2892168.2 2605472.5 0 0 2992428.1 0 0 0 0 0 0 0 0 0 2041772.1 2832707.8 2133767.1 2122828.3 1792740 1387015.3 0 316785.2 0 0 1775454.1 0 609084.9 1874061.8 0 0 0 0 0 0 0 0 0 0 0 0 0 1412410.9 1501851.1 2019525.5 0 0 1377936.4 0 0 0 0 0 0 2111474.3 0 0 0 0 0 0 3229267.8 0 0 0 2093431.9 2079155.7 1219577.5 1223893.1 2135044.5 1719029.7 0 0 0 0 0 0 1143945 0 0 0 0 0 0 0 0 0 0 0 0 0 2269866.2 2277615.6 0 185116.6 0 0 0 0 0 2323559.4 0 2109540.2 0 2281786.1 0 0 0 1433905.7 0 0 0 1838835.6 1854323.2 1044039.9 0 406.113_60.6 C00055;C03104;C05822;C07321;C07660;C10431;C10433;C15617 CMP;Cytidine-5-monophosphate;Cytidylic acid;Cytidine 2-phosphate;2-Cytidylic acid;Cytidine 2-monophosphate;3-CMP;Cytidine 3-phosphate;Ofloxacin;Levofloxacin;Ofloxacin S-(-)-form;Caffeic acid 3-glucoside;1-Caffeoyl-beta-D-glucose;Pirinixic acid M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2Na-H;M+2Na-H;M+ACN+Na;M+ACN+Na;M+2ACN+H Multiple InChIKey=IERHLVCPSMICTF-XVFCMESISA-N;InChIKey=YQUAKORMLHPSLZ-ZRTZXPPTSA-N;NA;InChIKey=GSDSWSVVBLHKDQ-UHFFFAOYSA-N;InChIKey=GSDSWSVVBLHKDQ-JTQLQIEISA-N;NA;InChIKey=WQSDYZZEIBAPIN-DUXPYHPUNA-N;NA 406.113 60.6 4;4;4;4;4;4;4;4 406.1315_74 0 0 0 0 420175.7 0 192287.2 0 0 391933.6 579325.7 221472.1 375333.8 351034.4 493936.8 0 425637.1 327107.2 471376.4 441436.3 1275284.4 86176.8 0 2772837 454551.9 0 0 1493225.4 525771.4 330605.8 392102.9 345397.2 322247.9 2148846.6 0 0 0 448081.8 314383.7 0 0 227543.6 188763.6 235438.6 318945.9 394930.5 0 0 0 0 0 0 0 1595170.6 256438.4 309721.6 298572.3 309083.2 289277.4 420344 382961.8 0 569821 229385.4 1527758.6 411627.7 311741.3 337884.5 421860.9 943984.9 0 934874.6 558485.8 758804.3 0 0 333898.8 257272.5 461664.1 288962.9 732354.9 359736.1 602216.6 0 253199.9 988268.5 0 381119.4 425524.3 3349577.7 0 227348.1 2530128 0 0 438850.9 414688 0 0 0 0 0 0 379622.2 423972.8 139490.2 0 1341958.2 329049.7 1207630.8 649346.3 266881.7 377405.5 1934566.4 384925.8 1233381.7 197237.7 0 307570.2 147822 138115.6 396078.2 0 0 25530.7 0 1667324.1 0 0 168338.3 0 412584.4 222511.4 1326270.9 0 385110 0 0 58816.5 266014.1 101129.8 267636.3 1283027.8 153127.7 1492782.3 699208.8 0 0 0 0 0 0 338413.5 0 734102.3 0 0 0 1118654 1455489.8 0 0 0 0 0 270213.7 0 1143424.3 519136.7 359143.2 114801.5 0 0 0 0 14003 0 371536.6 700710.9 1030762.4 0 0 0 245702 1722862.6 249932.2 375068.1 0 296335.3 0 0 239609.4 0 637839.5 285501.1 154601.7 0 0 0 0 0 0 229477.5 35571.8 367503.6 349574.1 450183.5 1708683.7 276966.5 487330.2 1113052.4 665896.2 357209.6 564384.1 602253.1 277939.9 1877394 831996.8 1179013.1 248823.7 203737.2 516698.9 0 6773 291511.9 568695 67223 492490.9 203455.3 479903.9 390690.4 2746991.4 124805.5 0 0 105532.8 456987.6 869781.3 0 140268.2 484142.6 338262.9 0 0 0 0 0 406.1315_74 C00611;C06372;C06830;C07278;C10959;C18491;C19784 N-Acetyllactosamine;beta-D-Galactosyl-14-N-acetyl-D-glucosamine;beta-D-Galactosyl-14-N-acetyl-beta-D-glucosamine;Lacto-N-biose;beta-D-Gal-(1-3)-D-GlcNAc;beta-D-Galactopyranosyl-(1-3)-N-acetyl-D-glucosamine;Anisotropine methylbromide;Methyloctatropine bromide;beta-D-Galactosyl-(1-3)-N-acetyl-D-galactosamine;beta-D-Galactopyranosyl-(1-3)-N-acetyl-D-galactosamine;Thenylchlor;NSK-850;Tolfenpyrad;1-O-2-(Acetylamino)-2-deoxy-alpha-D-glucopyranosyl-D-myo-Inositol;1-(2-Acetamido-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol M+Na;M+Na;M+2Na-H;M+Na;M+2ACN+H;M+Na;M+Na Multiple InChIKey=KFEUJDWYNGMDBV-LODBTCKLSA-N;InChIKey=HMQPEDMEOBLSQB-RCBHQUQDSA-N;InChIKey=QSFKGMJOKUZAJM-UHFFFAOYSA-M;NA;NA;NA;NA 406.1315 74 4;4;4;4;4;4;4 406.3381_38.2 2904929.7 3119389.4 3358006.9 3529832.2 4608465.6 8141905 14465346.1 0 7997109.3 5317860.1 4181027.4 10632432 7876335 13068343.3 8229804.5 4313964.9 3422227.7 9332779.9 6583198.2 4382704.9 9229784.7 7275514.1 4133020.9 10684197.2 6804976.1 6670492.2 3562207.3 14336741.7 10510605.2 8901490.5 7280600.8 4095637.6 5682025.3 5896942.5 6322223.1 8939842.9 7474745.3 8027851 8326251.2 6025997.4 7774943.8 6640854.8 5013379.6 7087105.9 4329858.4 5194873.7 7871438.7 20124196.1 30468932.2 6385440.5 2646933.1 11975881.5 12075138.6 8245599.7 11479298.1 3169138.4 1416964.6 5473690.6 8760562.9 1748266.5 12081021.1 8569798.6 5370681.3 13450207.9 5499970.8 4891413.6 3868993.3 6150675.1 8079969.3 4500710.7 15800919.9 5770287.2 5777300.3 1916823.4 3689659.7 15040747.3 17194431.8 7311126 5312453.2 5593565.2 18325724.1 6308113.1 4191905.2 3396156.8 7397914 8532887 6501115 2901721.3 4369907.9 1955428.2 13197541.8 14867599.6 7450959.7 2201814.8 9415934.9 5932062.6 4200104.5 20338853.4 5730696.5 10533863 16668800.6 6574768.5 409888.4 13709112.4 5134222.6 6093416.1 22310988.6 6074858.3 10550184.3 5326191.9 3297461.1 9969594.5 8985668.6 4863417.2 2136467.2 4911165 12035759.2 5107609.8 10748600.5 8920878.7 2946004.5 13858953.8 8639311.8 2734338.3 5745054.9 9622704.4 0 9065967.9 10934423.6 3248491.8 5095885 11475275.1 8493784.5 4806880.8 3452087.9 6962663 6302879.4 0 2966592 3304855.4 7321040.1 4757535.8 10241523.4 4195743.5 5915130.3 10165116.6 5080437.6 3917550 1898497.5 8909861.5 11800797.3 5048597 0 8942616 1803405.7 4543267.9 5154378.3 5907287.7 4627131.4 3146112.5 3606414.5 7153424.5 6299808.5 4661216.4 7758476.9 20919696.8 5507686.6 15184550 6894113.4 3199319.7 5704599.5 8000776.1 7342667.1 8350604.7 6216619.1 3868464.9 5843477.7 9980445.6 10702380.9 10077352.5 4598705.9 2553008 6069678.2 2828487.1 10605933.8 14026933.6 12092822.3 10026066.2 5031910.6 5532483.9 7399889.9 1561133.3 5540842.7 10678989.9 9694503.2 24207979.5 1210650.4 960809.9 12771430.9 6507361.4 1121700.3 5186317.8 1818852.5 15670727.5 9014398.8 7613433.4 8992291.9 4373968.2 1649714.5 7971019.6 10186077.9 12772355.9 5264796.2 3764069.8 9418861.6 2577573.8 1455352.4 2613470.3 2296239.4 4492951.4 10260363.1 4030864 8214202.6 8967184.9 5042585.2 7943005.1 10129431.5 10242751.7 2690160.8 7350003.7 3054027.4 10848200.3 3583039.5 1762042.4 0 6101153.4 10000978.3 8454264.2 10816193.6 5946056.9 13208483.4 8440466.6 6329657.9 23432765.7 7951426.1 12496149.7 15160123.7 406.3381_38.2 - - - - - 406.3381 38.2 4 406.3756_25.7 0 0 0 0 0 3072589.8 0 0 2068538.8 6630968.5 0 0 0 0 0 0 0 0 1886520.6 0 0 1667248.3 861247.6 0 0 0 0 6067330.9 1296172.8 0 0 485588.4 2092434.5 0 0 0 0 682806.7 1253912.6 0 0 5155969.7 1644288.2 0 3720051.6 4115284.2 4804870.8 10790173.7 0 0 0 0 0 0 0 0 0 0 0 2964133.5 0 8126802.2 0 0 0 1770332.9 1477612.2 0 1168942.5 0 0 0 2762386.7 0 0 0 0 954744.9 3463449.2 6257797.8 0 6065273 13101948.9 0 1673294.3 1392997.3 3172390.1 0 2920174.9 0 0 0 0 0 0 1552129.3 2600666.6 0 0 0 0 0 0 0 5873322.6 0 0 0 885942.6 872670 0 0 3096536.5 6362342.5 4641743.7 0 0 0 0 1380731.6 0 0 1071353.9 0 1101718.5 0 0 0 0 0 0 0 0 10708821.2 0 0 0 0 1119239.8 4176545.5 652453.5 0 0 0 4654955.9 0 0 0 0 0 0 0 637509.4 0 0 0 0 0 0 0 0 1680473 0 0 0 0 0 0 3459178.5 0 0 0 3143141.3 0 0 0 1693463.6 0 0 0 5072977.3 0 0 0 0 0 0 0 0 0 0 0 3480607 0 0 6206808.5 0 0 0 0 0 0 0 4456887.9 0 0 3745484.8 0 0 0 0 697634.4 537953 0 0 0 0 0 0 873923.8 2974958.4 852355 0 0 3862601.3 0 0 0 0 1210177.9 0 5561578.3 0 0 0 0 0 0 0 0 0 9524255.6 0 0 0 0 0 406.3756_25.7 - - - - - 406.3756 25.7 4 406.6818_57.9 2279330.7 19878453.3 15252639.4 16780289.4 4566441.7 5090769.4 4978643.6 5137782.7 5908376.9 5507489.4 4775712.1 4683238 4035561.1 4586457 4359916.7 4379809.2 5016284 5347327.6 5087990.5 5528010.5 5492796.9 4819137.8 4589066.3 3838296.6 5404225.7 15859671 14463467.8 10601384.7 4901794.3 4543797.1 5294384.3 4947406.1 6945234.9 4430460.3 5483890.5 4965636.9 5298082.1 5817584.4 5331869.6 4694262.2 3196326 5418511.9 5794919.9 4492290.2 4138217.4 4503749.7 4866194.9 5686293.6 13729714 13513364.6 16353422.6 20994649.1 14629387.5 14388627.3 4619240.3 4243157.1 5298635.3 5518034.5 3065000.5 4320395.9 4693773.8 3127259.4 5274148 3672813.3 3829685.3 4278940.8 5609303.6 4929637 3755764.3 4546292.3 4073267.2 7389865.7 5304763.2 4273568 13323803.7 13015637 3932656.1 4451650.3 4796891.5 4975848.5 5032172.4 3585194.3 4503598 5367682.8 4184311.3 5539243.6 5259240.7 3848016.8 6074879.4 8585610.9 4163777.2 4867037.2 12389846.9 3441153.8 5205067.2 4465648.8 6740854.5 12763098.3 12550728.5 17370123.3 18695145.1 13367926.9 14119642.8 4252720.1 4583268.4 4510046.1 4359917.4 5927963.4 4412129 3517866.9 3696747.7 4473949.3 4837284.4 5219893.2 4557079.9 4793051.8 4753688.7 4092417.9 5724688.3 5405773.5 4531604.6 4511378.6 5017051.4 14933229 5450524.6 5345816 20050905.8 4569348.5 4090836.4 4784768.4 5516822.1 6782005 6406903 5918327.9 5866950.8 4782248.1 4791052.8 4986942.7 4979525.5 4327103.3 4461582.3 4412747.6 5152110.4 4537208.2 5784644.1 3323387.9 14523534 13388584.8 13188245 20491311.8 17585024.9 13475579.8 5709330.5 5036346.8 6582506 4997732.6 5798450.3 4364759.6 7559122.2 4933473.3 5199316.7 5140437.3 4702704.8 4980663.5 4333454.6 5396969.8 5925277.9 5594963.3 5902475.5 3652263.5 4308403.6 4123635.7 4635445.5 12713308 12975892.1 4024552.1 4190986.6 4015026.8 4997139.2 4810114.2 5568345.3 4950132.5 4911449.9 4628194.9 5334520.3 5424577 4402928.2 6543487.9 4232594.5 5501415.5 5545896.7 4539483 5094110.7 5364630.1 4716376.6 4532956.3 14466877.8 16865181.6 15665213.5 18902349.5 13482949.3 14170927.4 4483493.8 2529611 5010502.9 3363628.4 3579654.3 4285147.5 4787309.7 4281650.4 6241095 4438989.4 8772494.6 5098806.6 5712492.9 2990201.2 5005628.8 2842595.5 6226099.3 5485585 4798928 5218200.9 13041240.6 12163902 4324504.1 4894744.9 4276823.7 4428224.6 4249150.8 4186577.7 3523302.4 11225615.2 5254245.3 5403858.9 0 6239605.4 5925101.9 4661861.6 6435499.1 6089324.9 4803962.8 5070227.3 4507325.7 12502868.7 13778299.8 16739959.4 2426842.4 406.6818_57.9 C18638 Aclacinomycin A M+2H Unique NA 406.6818 57.9 4 406.7718_57.3 0 7884991.3 5063911.7 5773427.7 2143125.8 2434331 7411119.1 1323297 2254888.6 2220606.3 2435713.4 2026544.9 1583990.7 1829356.5 3958332.5 1663875.5 2246576.7 2464713.8 1880299.9 1916090 1741366.9 2201074 2222838.3 1958054.2 2523783.5 6329924.7 6882220.9 3810644.2 1990913 2816757.4 2049339 2768502 1839875.5 1932707.8 4422634.7 2063469.2 2049188.5 2113805.1 2344717.2 1851467.1 1625607.6 2467986.8 2128450.7 2390027.5 1909954.9 2136653.6 1724792.9 2423979.4 6570935.7 7541717.5 8440024.4 9258905.4 6169627.7 5797338.6 1908068.5 2515353 1874514.4 1998335.9 2761954.5 1931959.8 2082065.1 1430669.3 2668026.2 1502774.6 2184381 1641969.2 2455853.7 1654579.2 4277543.6 3626149.4 1739329.6 2452711.6 2200559.3 1574526.4 5810187.4 5949734.4 1921222.6 2779262.7 1911438.9 1868500.4 3162628.5 2155141.4 3729113.1 1812499.2 1663004 2027580.1 1522728.6 4077777.6 2217221.4 3497573.7 1911589.3 2105600.1 3860214.4 2022568.3 2127418.2 1833858.8 2349640.8 6211530.6 5831734.6 9879335.9 9003129.1 6514942.4 6443021 2176946.6 2322447.6 2400948.6 1915399.2 1993448.6 2399035 2615228.1 1622100.2 1974010.8 1625611.7 2417231.9 2489426.9 1980548.2 1928525 2242707 2689818.9 2422920.6 2072891.6 1745355 2595207.3 5873443.1 1984682.9 2636183 5934558.9 1935739.7 5177650.6 2013154.4 2293123.8 2560056.7 2329440.1 1985266.3 2366740.6 3593803.7 2027912.4 0 2065347.7 1882542.2 2821899.4 2053004.3 2334139.7 2236337.1 2387339.6 1312557.2 5353939.1 5687461.4 10188501.6 9850266.3 8366630.5 7326094.3 2514294.4 2292610.8 2574902.8 2771312.7 1970108.7 1979462.5 3240740.1 2352369.8 2218478.8 2945698 2385974.8 3264937.8 2738775.9 2625722.7 2563097.2 2229531.8 2423382.9 1830661.9 1865553 1892850.6 2282751 6931229.5 7513533 1298086.9 1824538.1 1937636.6 1976295.8 2764503 2049212.1 2090657.7 2021261.4 2365121.3 2619605.7 1738610.3 1873977.5 2634092.5 2102165.3 2402100.8 2725738.2 2005477.9 3305811 2465325.6 2539213.7 2196205.2 6072244 6391775.3 5311643.7 9405892.7 7501481.1 7663797.9 2575862.5 2706213.6 2020203.3 1812916.5 2326222.4 1688678.9 2323622.7 1581708.4 2300731.7 2253471.1 3902676 2114956.2 2300497.8 1799954.4 2076433.6 1486931.4 2706485.1 2748227 2400687.5 2724854.4 5539824.1 7890684.4 2038826.8 2417041.8 2430743 2091939.9 2752545.1 2009032.7 1810411.8 4132948.4 2060627.7 2765891.2 0 2131760.1 2209520.8 1849045.3 2555549.9 2541544.4 2258050.2 2857164.8 2075159.5 6257286.6 7277910.8 0 2191486.9 406.7718_57.3 - - - - - 406.7718 57.3 4 406.8706_119 0 1128949.2 1304774.3 0 1824870.8 3064140.7 2040894.6 2410544.5 2026275.9 1994627.5 754957.4 3411457.2 2979835.3 3006889.3 2273140.6 2276301.4 2559449.7 2867304.5 3111627.8 2916283.2 2177937.9 1062151.5 2644767.1 2452979.5 2492485.6 2105233.2 3402660.1 1433033.7 1349759.7 2375358.3 3590876 2550314.7 3554726.5 1948771.8 2969292.6 1710625 2311156.5 792154.2 3265949.9 1988767.8 1779795.7 2236032.3 2806788.7 2120132.7 978156.7 2445502 2895426.1 2829769 3477418.1 1256414.3 5339003.9 0 0 0 3575862.1 3418953.3 3304704.3 1885850.2 2067695.1 1658294 1557427.4 1380513.9 2076429 2115965.8 2962389.8 3884252.7 1717400.3 2216649.5 1762483 1813860.2 1591623.6 2538590.4 1792605.2 1958391.9 0 0 3060418 2823576.5 1067310.8 2490193.3 2380837.7 846836.1 1427626.3 3120572.3 1691679.2 1657348.6 2436529.1 1633929.6 1508376.7 4014914.3 2241219.8 2603361.1 2810266.5 2706654.4 2478961 2319995.8 1795389.5 3706477 0 0 6733090.3 2665673 0 2010040.6 2020208.4 2679682.5 2083929.3 1073354.1 2494836.1 2884867.2 0 3004781.1 2746507.5 2644045.6 2515815.4 2686600.9 2888373.8 2559864.3 2160403.8 2562964.1 2079910.8 2207557.6 2565068.4 0 2126239.4 2681348.2 1625754.4 1319510.2 2172563 2237446 2595227.7 1129130.4 2225044.4 1076227 2639005.7 2166641.3 1683498.5 0 2694989.2 3243264.1 2004045.7 2413379.7 1870017.8 3082511.9 1915163.1 1251158.6 0 0 0 2775769.7 0 3085839.1 1367688.8 1485501.4 1539144 2895116.4 2866291 2035704 2204130.1 3599969.8 2819934.6 1226795 1923621.9 1997632 1992940.8 1835062.7 1586172.3 1752570.9 1509258.2 1173714.5 2804219.1 2287622.3 2155461.2 3549907.1 4047923 2009362.8 2205250 4424019.3 1532545.5 948387.6 0 3406432.3 2793708.1 2105797.3 2474954.8 2997752.5 2849549 1256118 0 1976686.2 1929887.5 1888573.1 0 3413550.2 3161918 3144870 0 0 0 2629554.5 0 0 2464441.6 2226156.3 1905693.7 1587472.5 1437786.8 2443188.9 1555804.1 1820697 2315122.9 2222113.7 1774167.5 2261080 1768709.6 1506904.1 2001997.6 1928241.6 1705642 1935118.8 0 2129723.1 7340270.6 0 2879161.1 1696609.5 2071019.8 1780130.6 2655458.2 2127161.3 2316643.6 0 2753506.8 2131623.6 0 2628502.7 3165810.1 2198775.9 2448239.3 2458368.3 1829392 2383296 2483702 2831695.3 2952699.4 0 2325871.9 406.8706_119 - - - - - 406.8706 119 4 406.972_67.2 2515540.5 5115914.7 3247488.9 3091636.9 3208074.6 2072186.9 2876762.2 4594396.4 12090974.2 2452208.9 5522317.9 495608.8 3558422.2 1067490.6 1761414 3045052.3 8911851.8 2033200.1 1567169.7 7971893.4 2138255 11548910.8 2914258.4 2633369.1 10491734.7 3011521.8 8619429.3 1396660.3 4016058.2 1485074.5 3694671.8 3909686.1 1819044.1 427236 2866411.4 3008970.2 4110240.1 2948666.5 1498655.7 2136820.7 3175269.9 952269.3 3421158.1 3250349.2 1903020.8 1597311.2 2263273.6 6647854.8 2380101 8825727.5 4781185.8 4210026.5 3114314.5 2711509.8 1579165.7 2925702.2 17475519.9 2352844.4 4878172.8 3268359.7 2913055.5 8613575.7 2810763.8 8468829.8 2640726.5 2191829.6 3550630 1263958.1 6300477.3 2604290.6 1322970.9 2044433.5 2029751 3531423.9 2572460.7 2678035.7 2612178.5 3170692.6 2986771.7 3529377.4 4250397.2 2363466.4 3018989.9 1568660.9 9818589.5 3553279.9 5172708.8 5952148.1 4044256.7 2656977 2179744.1 3462462.6 2136958 1629557.4 1826087.5 11710812.7 2334946.8 4716150.6 1795278.2 4727937.8 3719223 2809198 2453688.7 4286725.5 1635850.3 6736558.9 1584556.6 8797526.4 4514983 2665728.9 2658192.2 1918368.8 2914900.5 8927329.2 4508717.5 4760605.9 16879326 1964951.9 1162094.2 1594940.6 2753433 2353186.3 9611413.3 2877707.1 5328689.4 5330549.7 3432576.8 2181744.3 2041202 2270498.4 4282058.7 1798088.9 3228165.3 2120403.6 7151958.6 1174996 2004046 0 2257775.4 2198564.9 2829254.5 1620500.7 2284000.8 2236493.5 3451835.2 3572441 7341974.3 3096063.9 4897517.9 3153834.3 2789096.3 5013261.9 11382405.2 10451145.9 11325436.4 2141667.8 2731135.5 2451487.8 2653888.6 3451989.6 15460577.9 2750564.1 1988056.7 3014788.7 2397501.6 3282829.7 8613656.7 2445618.6 2923086 2467223.3 2090436 2252897.3 5679744.7 6348698 3709219.8 2201297.1 2444301.9 7108187.1 2319936.5 2430624.3 2154359.7 1327108.3 3177059.3 2055848.3 3074688.3 3152753 1447447.9 2499457.7 1190932.6 5535759.1 1737178.9 2202166.1 2040736.3 3539595.4 2781465.6 1751483.1 2711862.5 2975361.2 7792023.9 3402006.3 2265727.1 2324257.2 13958544.5 1982110.1 1708190.8 1898137.6 5180469.3 2119248.5 11535967.4 3907834.9 2570158.5 2453357.6 1894984.6 3972981.3 2588022.7 2632918.8 1564882.2 2013558.9 4399200.2 4367630.2 2828034.4 3095002.2 2500215.6 2789800.4 5812211.4 3341240.3 1976211.6 2367299.8 3830607.1 3167478.9 9417896.3 2816221.5 1853457.1 5880630 0 1979539.4 2079718.2 6409411.2 1514529.6 3485766.5 2150739.5 3698077.4 2232745.5 1840381.2 5820387.5 3182978.8 14034878.1 406.972_67.2 C07870 Bismuth subsalicylate M+2Na-H Unique InChIKey=ZREIPSZUJIFJNP-UHFFFAOYSA-K 406.972 67.2 4 407.0382_68.5 0 1899546.6 0 0 0 0 0 9508999.4 1499853.1 0 1158448 0 0 0 0 1913822.4 7378306.9 3225161 4944272.5 1682941.8 0 8075195.8 1638861.4 1052920.3 1968909.2 0 890418.4 0 2195191.1 0 805396.6 1318135.8 0 0 0 0 1002453.6 3189344.1 8586477.9 0 2003034.1 1035819.4 0 806412.4 0 2808808.2 0 8163910.8 0 1307541.5 1797444.8 2347204.4 2271663 0 0 0 0 0 0 10180582.5 3473183.2 2926082.4 7096332.6 6129984.1 0 1825849.7 2764987.4 0 0 0 0 0 7021159.5 0 1435676.4 1332088.2 0 1030903.4 1147153.8 0 0 0 1045487.2 0 4119975 0 5851892.1 0 3229129 647322.6 0 1081405.8 0 3506818.7 2241373.2 2487641.3 310883.3 0 688296.2 2255092.2 3805274.5 603533.6 790001.3 0 2717536.5 2059473.3 0 752907.9 0 6513255.4 0 846660.7 6307517.2 1349081.4 451354 0 0 0 0 10384657.4 2101645.1 0 2716490.8 748505.9 0 0 0 9654432.9 5088150.6 0 0 0 2557455.8 0 0 3246818.7 0 0 0 0 4373949 0 923368 4574518.3 762150.2 0 978738.6 601673.8 3608303.4 5065478.4 597153.2 0 0 0 0 0 0 0 1423921.1 0 1426255.5 0 0 0 0 0 0 0 0 2397012.8 0 0 0 5363479.4 0 2764869.7 0 0 0 0 0 0 0 8635.5 2954850.7 2468076.9 4334219.4 0 0 8372401.3 0 0 0 1414705.5 0 0 2389091.8 0 1429352.9 1269922.4 0 0 9418080.9 1046697.3 0 0 1863148 0 0 0 0 0 2450093.1 2492873.7 11410495.1 3243365.7 0 0 0 0 0 1294321.8 1285628 1454798.6 5976204.1 1388338.1 0 0 0 0 4078293.7 0 0 0 0 0 0 0 0 2307544.2 0 1437372.9 0 1443948 0 1921543.1 0 407.0382_68.5 C07139;C07840;C18859 Ticarcillin;Fosphenytoin;Fluthiacet M+Na;M+2Na-H;M+NH4 Multiple InChIKey=OHKOGUYZJXTSFX-KZFFXBSXSA-N;InChIKey=XWLUWCNOOVRFPX-UHFFFAOYSA-N;NA 407.0382 68.5 4;4;4 407.1075_61.2 0 750114.5 1857940.4 2174223.6 0 2198702.4 0 0 236557.1 0 0 3850543.4 0 4868941.9 0 0 270033.6 0 0 0 0 0 0 0 0 1286715.3 1389359.5 842063 2749231 0 0 2257256.7 0 1156081.5 0 0 0 0 0 0 0 0 0 0 241922.3 0 0 2025584 1319493 1643461.4 1128176.3 1326571.1 2070639.4 3753838.6 0 0 2165403.4 0 0 0 0 0 20740.3 1213223.4 0 258335.5 0 0 0 0 0 1833948.3 254244.6 0 1954296.2 1925164.8 0 0 821877.2 362784.2 0 995366.1 0 0 3345496.9 397106.7 0 0 0 0 0 1748201.5 907928.5 0 0 0 343739.1 2227581.9 4616182.6 1117839.3 1763963.4 1756772.8 1701533.3 0 0 0 0 1680697.9 1058784.6 0 0 0 0 0 0 0 0 1542614.4 0 2666740.4 0 0 2026162.6 1761410.9 1130389.4 0 0 3884959.9 5095128.9 0 0 151821.5 0 202254 0 74310.2 2476007.7 0 176846.4 684007.3 369632 0 0 0 287504.1 0 2097787.8 1929401.6 1537633.1 1425283.2 1639501.9 1261177.3 0 4014494.8 0 0 0 0 1002820.1 578575.7 0 0 0 0 0 0 0 0 0 0 907020.7 0 0 1634570.3 1438078.3 0 0 0 0 493608.8 1607009 0 520101.4 1235698.8 702369.9 839826.6 6316429.4 979000.8 2160790.2 3656406.3 0 843021.5 740511.5 1262489.4 0 0 1783693.4 1756689.2 1120903.8 1356368.5 2425630 2342977.4 0 0 0 0 0 0 0 2192367.2 0 0 1122353.6 0 0 0 0 0 3636421.6 0 0 25075.8 2752045.6 2705906.3 0 0 0 0 493021.7 1961898.6 0 932924.3 1035081.5 0 0 1089193.3 0 165755.2 984618.7 0 550063.3 1862952.5 473621 2198263.5 2718585.3 982517 0 407.1075_61.2 C00021;C05993;C06241;C09138;C09583;C10552;C11870;C15772;C18573 S-Adenosyl-L-homocysteine;S-Adenosylhomocysteine;Acetyl adenylate;5-Acetylphosphoadenosine;N-Acetylneuraminate 9-phosphate;Nagilactone C;Vernolide;4-Demethyldeoxypodophyllotoxin;(-)-4-Demethyldeoxypodophyllotoxin;(5R5aR8aR)-5-(4-Hydroxy-35-dimethoxyphenyl)-588a9-tetrahydrofuro34:67naphtho23-d13dioxol-6(5aH)-one;Gibberellin A8-catabolite;DIBOA-glucoside;24-Dihydroxy-14-benzoxazin-3-one glucoside;Cyazofamid M+Na;M+NH4;M+NH4;M+2Na-H;M+2Na-H;M+Na;M+2Na-H;M+ACN+Na;M+2ACN+H Multiple InChIKey=ZJUKTBDSGOFHSH-WFMPWKQPSA-N;InChIKey=UBPVOHPZRZIJHM-WOUKDFQISA-N;InChIKey=SQMNIXJSBCSNCI-LUWBGTNYSA-N;NA;NA;NA;NA;NA;NA 407.1075 61.2 4;4;4;4;4;4;4;4;4 407.2046_28.8 0 0 0 0 0 0 0 0 0 0 12827456.5 0 0 0 0 0 0 0 314515.8 0 0 0 0 1277779.4 0 6244870.1 0 2624734.2 0 9658465.5 0 0 0 0 0 0 953190.1 0 0 0 0 0 0 1930461.8 0 0 0 0 0 0 0 1564077 0 0 0 0 0 0 0 0 0 2607373 0 0 1004789.4 0 0 0 0 0 1818169.3 0 0 0 0 0 0 0 0 0 2554268 0 0 0 0 0 0 0 0 3890729.8 290901.1 2753482.8 719168.9 0 0 0 0 0 0 2012358 1279270.1 0 0 0 0 0 0 0 0 0 0 1654414.3 0 2683115 3564486.1 0 2291232.1 2518444.1 0 0 1692766.6 3302893.8 0 22563064.7 0 0 0 0 1783291.1 0 846985.9 3467428.9 0 0 0 1494475.9 0 0 0 0 0 0 2649116.6 0 0 0 0 0 2634002 7821336.3 0 0 0 2035680.7 0 0 0 0 0 0 0 0 927855.4 0 4136599.8 0 0 0 1093276.7 2669978.7 0 0 0 0 0 3351633.8 2718971.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 681065.1 0 0 0 0 0 0 1712870.7 2189879.9 0 0 0 0 0 0 0 0 0 1353841.7 0 0 0 0 0 0 0 991403.9 0 0 0 0 0 0 0 0 4388430.9 0 0 0 0 0 0 0 0 0 0 0 3623566.2 0 0 0 0 0 2594757.4 3575088.3 0 407.2046_28.8 C09486;C10753;C17033;C17034;C17052 Isomontanolide;Argentine;Nigakilactone K;Nigakilactone L;Picrasin E M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA 407.2046 28.8 3;3;3;3;3 407.3339_25.8 0 0 0 0 9622574 0 0 4693523.4 0 0 0 0 1515598.5 0 742552.9 8840518.9 0 11573205.9 0 4173123.7 2516894.9 0 0 1509852.1 22016560.6 0 0 0 0 5812231.9 0 5577178.1 792273.8 9077083.4 1466809.6 6046895 6483557.8 23566264.1 0 16221539.8 0 0 11479487.8 15206438.2 0 0 7602506.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6242373.6 0 0 0 17709231.9 0 9690308.5 0 0 2591081.4 0 0 0 0 0 3067105.4 0 0 0 0 0 5050378.3 0 1673730.9 0 928920.5 0 1158057.6 0 4978946.1 0 1920399.7 14051255.7 0 0 19558740.6 0 0 0 0 0 0 0 8656189.3 14092477.5 6769876.2 3269640.9 3518113.9 8707663.2 0 0 0 0 4551172.2 0 9205154.2 0 8170167.6 4064171.7 2876556.1 0 0 0 0 14947031.3 0 0 5197770.9 36262343.8 0 7008306 0 0 0 3312850.2 7685492.8 0 4985271.4 2119379.3 0 0 2790167.8 0 0 8417121.4 0 0 0 0 0 0 0 0 4006277.7 0 13236770.2 0 0 0 0 73250.5 0 730863.5 0 0 12259069.8 11795285.9 24820723.2 10327018.3 8401154.2 48876.5 0 0 0 0 0 0 0 0 11125550.4 0 5950530.5 0 6345320.7 12793039.7 3846668.7 4050134.9 0 0 1476589 2192957.9 0 1009631.5 16439934.1 0 0 0 0 0 0 0 0 4916377 0 0 3654359.7 2697176.9 0 3908763.6 0 0 0 6154061.6 0 0 0 4702205.4 3236047.7 0 5357056.9 4704776 0 0 4407968.5 0 0 3107546.5 0 0 0 31863855.4 0 0 0 0 3099637.4 0 5058159.2 10786512.3 0 12019947.5 17860404.3 0 0 0 0 407.3339_25.8 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+H-2H2O;M+H-2H2O Multiple NA;InChIKey=MYWAIWDQTCHPTH-YCIQJMEESA-N 407.3339 25.8 4;4 407.3519_25.4 0 0 0 0 0 1545890.3 545285.6 0 2013442.4 2584334 2802207.5 3392519 0 0 0 0 0 0 1470990 0 4445693 7826446.6 633832.9 0 0 0 0 7195407.9 0 2625839.3 0 0 2122409 0 0 0 0 0 3552947.9 0 0 886283.1 3291557.6 0 4142375.7 2481847.3 0 3861029.8 0 0 0 0 0 0 710716.3 0 0 0 0 1229068.5 0 1621033 750964.8 964273 0 0 2691442 0 1288115.5 0 2428779.8 3443526.2 3397107.8 0 0 0 0 3649253.1 5018905.7 0 0 1246640.5 0 2745001.2 2701124.8 2739401 3617645.7 0 971920 2263370.3 0 1608361.3 4197666 0 9203571.9 5999114.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 462901.3 4188538.8 6869304 182164.7 3516448.4 0 0 3423137.6 0 3559462.3 0 4852341.9 2367820.2 0 907233 0 2451662.9 5334868.5 0 0 0 0 134756.2 1641108.8 0 0 0 0 3647362.6 0 2358135.8 4159810.2 0 0 2019071.7 0 0 0 0 0 0 0 0 0 0 0 0 0 3086604.5 0 1150514.7 2267691.3 0 0 0 0 0 0 6301001 0 0 0 825610.7 0 0 0 0 0 0 2924249.1 8647614.6 980795.1 0 0 0 0 0 0 0 3080768.1 2198370.2 0 2326989.8 0 0 3196388.6 0 0 0 0 0 0 0 4960895.4 4276742 0 0 0 737832.1 0 1011811.6 1829279.9 1456561.5 0 0 0 5397530.5 0 0 2035609.6 0 0 0 0 4810069 0 0 0 0 0 0 7967282.2 0 0 0 3487952.3 0 1358794 0 0 1392313.1 0 4275773.8 0 0 0 0 407.3519_25.4 C17873 2-Hydroxytetracosanoic acid M+Na Unique InChIKey=MSUOLNSQHLHDAS-UHFFFAOYNA-N 407.3519 25.4 4 407.7478_90.7 1016082.7 0 580 7517.4 2502401.8 1441031.3 577370.8 3454248.2 466024.8 943747.3 180443.5 697301.6 876295.2 0 77586.9 0 628672.8 552079.5 0 122492.8 1177679 826353.3 187249.3 1199722.7 1308921.2 0 0 852698.1 97475.7 0 469427.7 1108143.6 237092.5 473882.7 0 1180650.2 1488882.9 223677.3 1685398.2 536320.1 1027642.3 1444490 416029.7 2687239.2 385969.2 813819.9 1247976.5 348026.6 3451007.7 0 0 0 0 0 0 0 2534739.9 0 895753.6 1620328.4 0 0 981673.5 0 0 308104 0 816169.4 1521479.4 0 2579391.4 0 0 0 0 0 0 0 0 0 0 0 0 504044.8 0 0 0 0 183368.7 180825.1 368071.7 982613.9 0 337024.9 287883.4 0 0 0 0 0 0 0 0 0 0 0 0 0 699755.8 0 0 427214.5 0 0 0 0 0 948017.1 6145982 750361.3 697428.5 0 495695.9 0 0 0 410202.2 0 562217.1 0 971155.3 874504.4 1092856.6 0 0 1833457.9 434028.1 425888.1 623925.7 529644.2 0 741189.7 0 443269.7 689330.7 395449 0 0 0 0 0 0 199521.4 277810.4 0 0 0 0 1807924.7 0 0 0 625806.6 0 0 0 377992.8 633163.5 977668.5 0 0 0 0 0 0 783542.3 0 0 296320.2 0 0 0 0 0 0 0 0 0 0 0 0 4694391.7 445792.7 0 580063.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1550952.4 0 0 0 0 1174389.2 0 1001212.7 0 380920.4 0 0 0 0 0 0 1330282.3 252892.9 0 0 0 759241.8 658073.8 0 0 0 0 79976.3 803293.3 0 971451.3 0 0 0 0 0 407.7478_90.7 C19865 Soyasaponin III M+H+NH4 Unique NA 407.7478 90.7 4 408.006_62.4 951673.1 0 0 0 3865298.7 3709675.1 3096555.5 4131515.5 4144838.2 9050559.5 8572903.8 4943340.6 2825172.4 7528765.2 3769411.2 8225687.5 5949984.2 6119849.9 10261026.6 3286748.5 5284861.7 5265954.8 6174994.9 9675760.6 3209509.8 741911.9 4029191.1 6723561 4703946 6184536.5 3158132.7 6067911.8 6785383.3 3466221.6 10539747.8 6650658.1 5874933.2 3946438.3 2318211.8 5057625.3 2842353.9 2172199.9 2132884.5 1092049 4474955.1 6285692.8 2628328.2 2945435.1 1526941.2 2945916.3 0 0 906724.4 3871684.4 4201149 2721691.5 5319500.8 5024794 5012084.7 5447779 916012.4 9483398.3 916756.7 8224311 4053258.5 8937094.9 7139715.9 2522148.4 401825.7 3441593.8 6392905.3 3422175.9 2778074.2 3862525.4 3246168.5 0 8165960.8 7086484.7 5338511.2 6146779.6 4320665 4719348.2 7849324.1 4021537.8 10793339.3 3179081.3 6712995.9 4583679.6 3269133.2 6024775 6815254.7 3963925.5 2238216.6 4525558.7 5586036.3 2631194.7 3517829.2 0 407396.9 0 0 0 2137766.9 6183962.1 10557703.6 3922266.7 4070674.3 2461457.2 1984963 7913060.3 3991096.1 6006045.2 6378361.6 2586426.9 3426114.9 2138201.1 7330437.7 4482471.3 3033324.4 6199975.3 4737801.5 5478094.6 7190660.9 498935.4 4738783.1 3068623.2 12297655.5 5222686 4442189.2 3806143.2 5295485.7 8355532.2 4123912.4 3932023.2 4154318.4 4242735.1 5642584.5 0 4157196 2686546.5 4099935.7 2562855.8 3813306.5 2790294.5 8964231.4 8678097.6 0 798779.3 0 0 1812200.9 0 4218668 11049315.9 6469834.1 5531760.3 5786465.8 5901830.9 2380123.5 3462378.6 728339.8 5554765.4 4077134.6 3147976.3 4964590.2 7466530.3 3829537.1 1758755.1 2784188.4 772242.3 2899240.9 1805803.2 6262298.2 1278557.7 0 4954437.8 5196808.9 4459235.5 5545858.1 2325605.5 5702940.8 2138464.8 3328540.7 5542607.9 5001186.1 7808689.7 6170624.1 3150405.2 4789080 6475525.4 6986641.2 3721501.1 2791682.4 12225732.2 6123667.4 3080976.9 0 0 0 0 895559 0 5076792.2 3791657 7444855.6 6146273.6 4029931.8 476666.2 5570037.8 5065560 226357.4 3710338 5669945.4 6461730.1 7296225.6 3546179.3 1930231.9 6957873.8 3938909.9 2781635.2 7123021.1 6216192 0 0 6830697.6 2296093.6 6395299.7 10299061.1 1805931.4 6705381.7 4788801.7 249494.6 5612028 4093213.1 0 2151909.8 5313823 5988265.4 10965014.6 4950909.9 5004512.7 2462283.3 4332957.9 0 0 0 4926656.3 408.006_62.4 C08069 Econazole nitrate M+H-2H2O Unique NA 408.006 62.4 4 408.0707_67.7 4276691.1 1266188.8 1773892 2359793.7 3289364.7 6620787.1 12302713.1 5555760.5 7532613 2210924.6 1944678.5 6353835 5744481.5 2193026.2 5462352.2 2196501.9 1993206.5 2607336.4 6842136.9 10575943.8 2279584.7 2320953.1 6848602.1 6412231.6 7251623.2 1085566.3 2309274.8 2240042.6 4311093.4 6743663.1 2367603.2 2469136.2 2203527.7 5341084.7 2296148.1 1462272.6 1780799.5 2810911.6 9966529.4 5102625.4 2634555.3 9565559.5 7460655.9 9714983.9 5349494.8 4036532.7 4565417.6 7285474.7 1483800.2 1389538.8 2914465.7 2193138.1 1331872.7 1557952.7 3159640.2 7334651.7 4538326.9 5038119.3 8082009.3 8132643.6 10436125.2 2786639.2 12191415.8 3906467.1 4610895.1 2606644.7 5185234.6 5572088.1 12135270.2 8320738.2 2055219.2 3342963.1 5827560.1 7372976.2 1368311.1 1445628.7 2184249.9 2737452.3 2127951.1 5048983.6 1753669.3 8374261.1 7088913.6 6992993.7 2369712.5 7205182.7 2290072.1 5040113.6 7399483.2 3394540.7 4361842.1 1818371.3 2032729.3 8946368.7 2544918.7 5254581.4 4074756.3 1216197.8 1160900.5 1620876.8 1754277.8 993476.7 903734.8 6825158.2 2731538.8 9938448.3 5463241.5 4051330 7120299.9 2930299.1 9525554.2 1688308.7 2066497.3 6653369 10786071.4 8573752 1905071.3 1171098.8 5096650.7 2199751.4 3597890.9 1671054.3 4264860.2 1733794.3 4828491.8 4323760.1 2933375.1 5221541.5 5120758.7 5543929.7 5149505 2217573.3 4633095.9 2123143.6 4580578 12708072.2 6678044.5 0 5476495.9 3013188.8 2041344.8 8481126.4 4909020 3693897.9 4603662.4 8862530.9 1327657.9 1741702.6 1923398.4 1523370.4 1893065.7 465455.6 7335017.5 7418183.8 7595082.5 0 2668249.1 1363751.2 2040694.9 9656588.1 7412431.8 3791240.3 1590615.7 4518806.3 8787679.3 2991046.2 3291119.7 6810741.9 8859919.2 10072329.8 5520337.7 7506121 3894183.5 1740542.5 520200.2 3438565 6890775.8 9009006.6 3802266.2 6997844.8 5200440.5 3391966.5 6655906.2 2031179.7 6022055.4 4342483.8 5085169.6 2510911.6 1272137.6 2021157.4 9348357.3 1807328.9 3056547.8 1379853.6 5593806.2 9066912.5 1486109.2 1360239.7 1021639.1 1569535.9 1326471.1 1446863.6 1867053 9555562.2 1825771.2 4858697.2 9800507.3 11184331.7 6448404.9 1830208.6 6415437.7 8339029.6 0 5667088.3 1708355.2 5484711 5122370.4 7213904.7 4066753 7394840 1788209.2 4302768.7 1800463.8 1816741.5 8535879.9 10488099.8 4307340 1323012.3 5899298.5 5533161.5 7565389.4 1435009.5 6943561.4 4006012.7 0 4809262.8 1703331.3 1321872.1 0 3034698.8 4312225.1 7619455.8 4682322.3 1092536.9 1133137.6 1436499.1 4084623.2 408.0707_67.7 C10836;C16511;C19594;C19789 343-Tri-O-methylellagic acid;L-Homocysteic acid;(2S)-2-Amino-4-sulfobutanoic acid;Aflatoxin-M1-89-epoxide;5-Nitrosalicylate;2-Hydroxy-5-nitrobenzoate M+ACN+Na;2M+ACN+H;M+ACN+Na;2M+ACN+H Multiple NA;InChIKey=VBOQYPQEPHKASR-VKHMYHEASA-N;NA;NA 408.0707 67.7 4;4;4;4 408.3103_24.2 8021079.5 40481168.2 138299223.4 129511117.5 17222307.8 6726988.2 2284565.4 4080477.9 21161.1 277260.9 0 4578661.9 2948379.7 7028171.4 4414017.7 3761704.4 2200.2 3378610.9 4681092.9 3237873.9 1820233.8 201384.4 2581669.4 19144139.2 572851.8 135003946.1 128106844.7 4094502 36121.1 0 60874 4374500.1 0 3407398.8 234099.7 61927.3 10434058.7 916007.5 8798661.2 3292390.2 1195708.5 5135995.3 2784711.6 2089235.9 339006.1 4970851.9 3782151.1 4664369.4 123701250.5 127884469.9 36781087.6 30741816.7 111398168 128962604 2846162.8 1709310.2 4323611.7 11536842.8 4239137.8 5273594.2 610723.1 6625596.5 1309940.4 4282832.5 922607.2 2031457.7 2744210.6 2635605.5 337531.3 383826.2 2890853.6 3699569.9 3867119.1 2599889.9 139101500.6 129724668.2 5852602 5406406.2 4217943.4 5470584.5 1925855.6 6426420.4 2594827.6 2102413 3693515.5 2860087 868702.1 935185.6 4190070.5 460712.1 6540323 0 4330999.7 3572532.9 1216546.4 3927786.1 1743781.9 142126061.8 130469272.4 35007306.4 40621692.7 144458093.1 151659215 9751557.4 4703738.7 5534875.9 9857383.8 4141200.5 759403.7 1423305.4 3024956.9 7473464.1 3125843.8 1465010.1 1204396.7 2187186.8 7458142 2360359.9 5524606.1 5658568.1 4424777.5 3570903.6 4622284.4 145317160.2 5158592.5 1833847.5 788258.4 4287744.3 4152574.8 4164701.2 4686050 7363992.6 6970030.5 8957410.8 8145114.6 8041529.8 12610874.6 1597848.6 6668190.2 2251393.7 4513840.6 4141158.3 4577101.3 4085050.5 4871809.9 3133298 131228289.1 128610711.8 32919394.9 45917283.4 111141742.7 141261478.6 5099386.1 5350694.4 1939979.9 4635340.5 6672487 5950230 4049202.7 0 937482.3 5383408.9 1098968.2 4532447.7 6713428.1 138260.9 1400730.6 777402.3 3943074.8 10324178.8 1029881.2 4514668.6 846637 129217134.6 153291386.9 6547222.1 1678203.3 4266362.4 6218722.4 3496298.5 3383016.1 1158211.9 2938113.8 3201491.8 4027820.4 3519720.6 1009653.3 3259368.8 6826945.1 1855076.8 6355403.9 4718226.4 933470.1 4881151.7 1293745.1 2301941 131176851.3 100624541.1 43425395.3 34596357.7 124981907.5 128218589.7 0 6565417.9 5251150.1 146622 11257600.7 5087044.9 3793395.8 3898727.7 9414185.1 9271414.8 2335227 1821706.3 595309.9 2588808.8 4723306.7 3066100.7 929488.2 4048728.6 2088926.6 9913584.8 134981282.8 123939161 1657707.5 4823145.7 1760189 121020.5 2660241.7 4166629.2 3085573.1 1947385.3 3789940.3 2898067.2 2484477.6 2981021.5 3195351.8 5803245.7 390163.8 3526672.5 6709157.3 1650455.6 2751646.4 139785535.6 134403480.2 33110219 4879803.9 408.3103_24.2 C08669 Cassaidine M+H Unique NA 408.3103 24.2 2 408.6244_52.7 2765015.3 9342079.1 6768657.5 11701232.9 13347688.4 4563999.6 5023277.6 8191720.3 2419001 7419036 10547096.8 27342590.7 0 0 13539167.9 8470369 15498589.2 31847927.7 10037430.7 14564712.5 8109968.7 19158261.9 3709120.7 4616560 12526996.4 7624770.3 14361493.2 11560920.6 4434106 19262731.6 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6794669.3 408.7689_55.4 - - - - - 408.7689 55.4 4 408.8765_59.3 2543053.1 11418871.7 18854789.4 19645411.9 3528848 2976973.9 5669207.2 5589275.8 5133736.8 3894828 4720445.4 4887448 3182303.6 3934639.4 4368685.2 3398676.1 3616264.4 3686620.4 4069799.9 4485642.6 4512665.3 4290107.1 3914055.8 4011886.9 3551759.8 23748842.1 23333309.4 11721835.7 4089781 2377081.3 4702706.9 4054815.2 5381885 4037307.3 4680276.6 4914238.9 4136428.7 4157287.3 6203734.7 3650569.4 1297357.1 3855264.1 3492472.9 3032607.4 3461835.2 3732166.9 2574823.2 2328157 20978060.6 20686284.1 5342550.5 8541173.3 21837195.5 23480450.2 4126142.4 2873613.3 4639410 4130388.1 3223067.3 4187904.5 3197584.4 3554838.6 3970954.3 3384598.9 3997066.4 3673071.4 2784820.4 4547235.7 2515609.3 3280143.5 2947574.6 5334259 3305179.4 2662468.2 20885522.7 20282601.2 2942678.1 3344661.6 3432373.5 3280166.4 3737498.4 3405203 3082729.6 4559531.5 3200421.9 5121683.8 3420600.1 3111031.9 4252610.3 7054236.4 3736271.7 3719498.4 11017368.1 2315349.3 3539503.2 4458448.5 4854046.6 19815369.5 19026909.3 7224180.6 8888290.8 22436333.6 19885897.7 4229914.8 3159111.9 4017128.7 3601755 4935429.2 2269067.2 2502048.6 3379159.2 4278967.2 4141860.2 4653228.7 3245521.6 4267620.7 3784426.8 4854358.7 5282983.2 3705180.7 3731108.5 4730423.7 3536853.1 20800239.3 3997041.3 3360984.5 6209589.2 4780656.4 4374376.3 4431116.9 5273953.2 4941866.7 4583703.1 4426954.7 3875112.4 4552766.7 5328434 1257271.7 4465450.6 3011796.2 4428651.4 3392443.4 5036506.5 4164523.9 5010784.3 3849460.6 24709052.9 24763846.1 7601413.9 6748136.5 20337536.4 12018063 5136552.2 5774813.7 1982761.6 5462498.6 3109935.6 5272791.3 6282484.9 2618924.8 3613218.3 3258872.6 3754856.9 3463506.1 2453947.9 4472150.4 3280858.8 3873277.4 6601862.1 3191833.2 4124602.1 3149871.5 4714900.7 22155676.6 17737235.4 3346744.1 3077983.7 4410880.2 4251608.3 3916029.9 4175758.4 4605982.6 4461514.6 3585570.1 6522455.1 4636103.8 5759639 6611557.5 4703933.6 3290156.1 4618528.9 5040103.2 3759742.6 5286433.7 4063293.3 5185491.7 26325613.6 25870644.9 5942627.5 5665246.9 20476404.1 19941526.3 3628222.4 1842605.9 4956294.4 3481717 3217885.8 4224587 5472528.1 2695879 4592616.3 3279691.1 6728494.8 4477267.4 4336356.8 3367108.2 4223434.4 3002387.3 4064280.7 4564900.5 3296253.2 3886132 21231366.6 22628067.5 3045831.5 4292037.6 3111662.9 4262797.4 4346327.3 3532260.3 2350873.8 9992536.3 4459579.8 4205813.4 0 3976035.3 4082866.8 6106328.4 4073106.2 3845641.6 4646872.5 3317032.5 3957618.4 20439440.6 18918199.2 5038830.8 2301145.1 408.8765_59.3 - - - - - 408.8765 59.3 4 409.0567_59.3 0 0 0 0 3298025.7 0 5889016.8 0 0 0 0 2483134.5 1987879.4 0 2358044.6 2589277.3 3952404 0 2726130.3 2105966.7 1909223 3099416.8 2570289.9 3304762.4 0 0 0 2171370.3 3574630.5 2908819.6 2994589.8 3079459.8 3052968.4 3418393.3 2998187.5 3262483.1 2722332.2 2588229.6 4260653.4 2596139.9 8380607.9 3451298.8 3197165.3 2609071.1 3484019.8 3103572.6 0 2423598.3 0 2983937.2 0 0 0 0 2126830.6 4125218.8 2621607.5 1716582.1 3762899.5 4882126.9 2303590.8 4319646.6 4281983.4 3866015.2 3605550.2 1568506 2551148.8 3356475 3260383.2 2618895.5 3222775.9 1903356.8 5196759.1 4490756.3 0 0 3482814.8 3595025.3 3235577.7 4146482.2 3135119.8 3979951.7 1880929.8 2902661.7 4758035.3 3717821.3 2581641.1 5345896.6 3127567.6 3146582.7 3809036.4 3291527.3 983975.9 4707457.3 2279767 5235549 2542509.2 2036645.7 714639.7 0 0 3515847.5 4256578.9 4465419.2 2537759.8 4021770.5 2150755.2 1596352.6 2334481.4 3610022.9 5044005.6 3554188.6 3725801.5 3880518.7 3009738 3599443.6 2624933.5 5610401.6 3880493.8 2645333.4 5760677.5 3468015.6 3848419.4 1123424.9 2082224.7 2550263.4 0 4784352 5162211.5 4860714.1 3838011.4 2558412.2 1784829.2 3458162.1 2053577.6 4587082.1 4672939.9 0 5438273.2 2526226.8 3675703.1 3193130.4 3733510.8 4039208.3 3077061.5 4443641.4 1297282.2 4093136 0 0 985974.9 0 5226374 4133454.3 0 4260676.3 1706788.7 5664616.1 2164761.5 2475970.7 2942106.2 3107836.7 3421547.2 2355378.8 3719789.3 3614168.6 1982802.1 2054856.1 4517297.2 3586765.9 4011485.7 4049668 4102708.6 22209.7 1780959.5 4102099.6 3316841.6 5167245.9 4061161 3380884.9 3013805.7 3606465.6 4324314.4 3038121.9 4307774.4 3373721.4 4710261.2 2953544.6 5217295.2 2235921.5 3329198.6 4537165.9 3199097.4 3773779.3 4538316 5120313 3593608.8 5718819 0 0 533568.8 1433133.1 3865261.1 5678865.7 4077073.1 5171812 4576260.2 4889092.9 4866381.6 2807833.6 3132205.6 3974436.3 3893332.1 3899256.3 3817935.7 4225886.3 4146226.2 5888207 2958740.8 3131147 3820865.7 3762695.3 1767556.9 729546.5 3778184.2 4001241.5 4831725.6 4277662.3 4590490.7 4026852.7 4773098.6 2997406.7 4133838.5 3648309.3 0 2875784.6 3811727.1 5078739.8 3079414.9 2884806.9 4153067.9 3734050.4 4439953.8 1872031.4 1011011.2 0 2199607.5 409.0567_59.3 C18394;C18644;C18889;C18989 Anilofos;Azinphos-ethyl;Pyrazosulfuron;Fosmethilan M+ACN+H;M+ACN+Na;M+Na;M+ACN+H Multiple NA;NA;NA;NA 409.0567 59.3 4;4;4;4 409.1748_27.5 3239840.1 0 0 0 12011554.1 0 8587387.9 6969472 11138334.2 10193098.6 0 9278756.2 8260717.3 13617413.2 10585021.7 8785208.6 8192796 14173903.6 0 12663854.6 6276248 8133742.8 12526208.6 0 11724019.2 0 0 9919504.1 11850250.6 0 12704355.7 10588969 0 7712826.8 0 7491394 9213728.6 6916298.9 0 0 0 6427996.5 4766208.3 0 7368019.4 3837901.1 4135534.2 7163090.7 0 0 0 0 0 0 0 12746205.8 12553509.2 8296306.1 7013182.6 0 0 4555370.3 9072556.1 0 12934296.1 6071400.9 0 13535208.1 11446770.6 9575123.5 0 9151564.9 5444046.3 7076447.4 0 0 5920506.2 5380947.4 12143470.7 5690824.1 10030653.5 5596959.5 4118785.5 8834533.3 0 6099321 0 9658512.5 0 0 0 4559105.8 0 10547318.7 9983095.4 9037133.9 7853332.6 0 0 0 0 0 0 12134707.8 8333547 11616605.8 7565660.4 10940826.2 0 10764899.6 5344550 7015076 5886983.6 9408307 0 7779430 0 0 12934562.4 9662680.6 0 0 0 0 0 0 0 0 0 7164753.6 7918865.7 0 0 6833497.8 12148686.1 0 8911021.4 0 0 0 0 0 0 0 0 4382193.5 0 0 2863582.1 0 0 0 0 8704782.8 0 0 10044063.5 7067206.5 0 5942110.4 0 0 0 11089821.6 0 0 0 0 0 0 0 0 9099566.3 0 0 0 0 3449637.3 6813918.3 14877553.7 8705360.4 0 0 0 0 7261053 12698264.8 7392180.9 9532554 11404451.1 8113247.6 8183646.8 0 4660569.2 0 9090973.6 0 0 0 0 0 0 0 0 11437905.8 0 0 7470003.5 0 0 8730087.6 0 0 0 3706036.8 4367521.8 0 0 8842726.8 0 9302488.9 8056135.6 0 0 0 4904856.1 0 0 10163525.8 4720361.1 10999733.8 11532076.7 8362080.2 9692683.2 0 11518401.7 0 0 0 0 14143044.7 0 10759365.1 0 0 0 0 409.1748_27.5 C06842;C09046 Beclomethasone;Bleekerine M+H;M+H Multiple NA;NA 409.1748 27.5 3;3 409.1828_41.9 1347030.4 1498870.4 1049774.4 1010877.7 0 0 0 0 0 0 1302265.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1039422.5 1008118.6 0 0 8387308.2 0 0 0 0 10087236.2 0 0 0 0 10487802.9 1082340.4 3599466.1 0 8861347.6 0 1939238.7 4075155.7 0 920780.9 958322.1 1816452.7 548855.5 762879.3 843531.3 0 0 0 0 0 0 2546601 4320221.3 0 0 0 0 0 0 0 0 2340236.5 1430336.4 5675778.8 1731745.6 472917.2 395236.7 0 0 0 2619458 0 7335010.5 8525278.7 0 0 0 0 0 2785793.1 0 0 6909042.6 2284887.4 0 11473666 0 902069.5 623990.2 581334.1 1259704.5 681502.8 626044.6 421249.7 0 0 7996427.8 0 0 0 0 6518959.8 0 0 0 932324.5 0 2095746 1236669.7 0 0 0 1126517.9 10383205.3 601243.3 0 0 1156359.1 0 3259118.3 2321800.2 0 1280563.8 4223548.3 9691127 0 609440.3 0 0 0 9119333.7 7469572.1 0 0 6982817 0 0 790053.4 992122.7 2145343.2 189020.7 700170.9 0 0 0 1488793.6 0 0 0 0 0 2640226.6 0 11085666.9 0 6165888.8 2504263 0 4484701.4 1073138.9 11724329.5 0 0 0 690510.7 37043.8 3353994 9072658.1 4222487 5198165.5 0 5224809.1 2228497 0 0 6990105.5 2512176.9 0 0 0 0 0 0 2264143.2 0 0 0 242369.8 695031.4 1503061.9 1250419.8 1224513.8 734021.5 0 0 0 0 4246306.3 0 5547669.6 503929.9 0 6222761.6 7269316.5 0 1652384.7 0 6265631.6 0 0 9171251.6 0 0 93725.3 0 0 5666496.3 2255808.7 0 0 1191335.6 0 0 0 0 0 0 0 0 663430.9 0 0 11746869.3 0 486247.7 246781.2 472531.5 4392669.1 409.1828_41.9 C07124 Tamsulosin M+H Unique InChIKey=DRHKJLXJIQTDTD-OAHLLOKOSA-N 409.1828 41.9 3 409.1871_45.9 42150911.5 23555302.8 25239184.6 23657163.4 82511277.2 63757690.9 61333336.4 79048938.5 64864876.3 45364967.7 87523037.1 52384833.6 69862424.2 90838126.1 68953353.6 64912357.8 69203226.2 112696180 90316580.3 64963854.5 38908803.7 68010160.9 52212515.1 69174996.1 67085018.1 25117178.2 24301475.4 47937930 81842459 60992646.3 79897248.9 86986079.6 41161183.6 44063330.8 165142912.6 33118976.3 84074557.6 55408973.5 106270494 98405991.9 46523065.4 55307211.8 67068373.1 63727327.1 54611200.3 70201190 71916007.6 78761258.1 21072744.9 20119769.2 28981168 26100083.9 30153229.9 29938084 78629118.7 48003696.3 78124834.3 77617901.7 73720317.7 54967385.3 105267691.3 148299389.1 48510254.6 78188756.1 103165294.5 85233764.9 83527063 51257652.2 72677423.7 74384498.8 137349148.6 55681086.7 39986125.4 73076484.1 25543186.9 27616684.6 48463527.5 53713073.1 53131869.9 81037847.2 41517687.5 72247882.1 60907375.7 35602192.2 62312724.4 80940617 67813895.3 52394934.9 78469154.7 54942161 94158385.1 35975415.8 63227453.8 60263758.8 54225808.1 48417587.4 44019134.5 21806972.7 22134958 31197688.6 23911686 22405056 20316474.8 50859190.6 36960118.4 43474598.2 138718377.3 68189748.4 47320537.5 85695564.7 80578081.4 64478894.1 92170821 70706500.7 63994677.1 48802450.8 64380485.1 78199830.1 57697827.5 57204919.8 79190570 96538765 94000478.1 20416809 62912234.2 47342148.7 139182681.6 75952047.8 55538465.2 74002195.9 63214821.3 50798209.7 108000232.6 101646501.2 60815946.1 29243120.8 103834108.4 0 54221865.4 51090700.9 84250916.2 65329832.4 74188568.3 61079899.4 65317185.2 59763635.2 31241981.8 29892597 31434828.9 24672537.7 33890817.5 8724938.6 55709751.6 58332993 45187639.3 92276049.4 60931672.5 67373358.9 54918735.3 98875808.6 68893699 106741031.2 53862802.2 52382234.3 125964766.5 85929038.2 36441478.4 52031168.9 47927067.6 60105677.4 49699537.4 67193162.4 64312174.5 34074068.6 12667922.1 92531613.9 61851025.2 98852685.7 56509324.1 76729442.4 53884506.1 57784281.1 59522020.6 63268918.3 112386354.7 82368599.3 86734277.4 63078888.2 58789666.3 108088971.8 76626299.8 66141967.1 72770748.1 141686665.2 74507709.3 64572083.9 30713500.4 27328278.5 25628156.8 38310694.2 27972568.1 25532557.5 96270974.8 61885178 71149918 120291109.7 52726249.1 91005958.7 70774990.1 36384338.1 47986692.9 41621660.3 54889716.9 115724369.9 77279504.8 65866371.9 68556539.8 44951651.9 32034848.8 69283729.2 61870166.5 56385105 29217285.2 28083334.7 60352331 97657243.7 82638564.4 73790407.4 52682420.8 76544631.5 50363854.1 57287463.4 34626578.2 57085722 0 58128655.4 47041148.9 91666340.4 52669299.7 81689389.9 80318728.5 143597678.8 77212319.7 23515702.8 21814219.4 31241716.9 37470960.6 409.1871_45.9 C00806 Tryptophan;alpha-Amino-beta-(3-indolyl)-propionic acid 2M+H Unique InChIKey=CBUUWFVFZSZOAK-UFBFGSQYSA-N 409.1871 45.9 1 409.2557_28.7 14856358.5 0 0 0 3200058.1 2367966.6 0 1860725.5 3340057 0 0 1794106 3757042.8 3528266.2 3825002.7 3277381.4 23326542.5 1346440.8 2341768.8 24620592.4 3578607.4 2103590.7 1672921.6 0 1839187 0 0 0 34979643 0 3923631.8 992579.4 4904646.6 13928677 0 1467509.8 3221314.4 22910773 3158461 2090831.6 1440700.7 108423.4 2028691.9 28512388.9 0 1676377.4 2679120.8 35717425.3 0 0 0 0 0 0 2151046 3170164.4 31863330.4 2662642 0 5631728.4 0 4084860.7 0 2412239.1 0 3094933.6 3341500.7 1426014 0 5079922.2 4935614.1 0 2443022.3 0 0 0 0 0 3059868.9 0 3155904.1 2601247.1 1276599.8 1063429.8 4263926.2 0 0 36901535.2 0 0 0 20824893.3 3668100.2 1875732 3832790.4 0 0 0 0 0 0 0 0 3188839.7 3143200.5 0 0 0 2589252.6 0 31006208.5 0 0 2949948.5 3908944.3 16280959.7 3664443.7 0 2090060.8 0 2577773.7 0 3718371.2 0 0 0 0 3333423.8 17019149.2 41624260.6 27837866.2 0 0 3163199.6 3823849.7 3321736.3 3593381.5 0 0 0 0 2266631.7 3247342.8 1668128.6 5190072 2554672.5 0 0 0 0 0 0 2212823.2 20697613 0 2883663.9 4429207.5 2690199.5 5709092.6 1501481.3 2165352.6 1818692.7 1696605.5 4966106.4 0 0 2956256.2 25530234.6 0 2830474 3415621.3 3389819.6 1742914.5 0 0 0 2378070.4 3979119.3 0 4223988.2 0 4488667.8 3383257.9 31283835 0 34486190.2 3952993.1 3927621 0 2584122.4 0 3484493.6 0 0 0 1155732.6 0 0 0 0 0 0 0 7699682.6 0 0 0 0 0 0 18641160.4 0 0 3729811.8 1176826.6 0 0 29425507.6 0 0 0 0 0 0 0 0 939241.5 2584668.9 4484914.8 2377853.5 2103405.5 0 3784602.7 1808501.1 0 2294896.2 2727241.9 0 0 0 0 0 0 0 0 0 0 409.2557_28.7 C02571 O-Acetylcarnitine;O-Acetyl-L-carnitine 2M+H Unique InChIKey=RDHQFKQIGNGIED-UHFFFAOYSA-N 409.2557 28.7 1 409.2716_20.3 0 328227.8 101492.6 93050 0 547463.1 1609229.7 2788354.4 2299134.9 1520329.5 0 2291115.2 0 0 3088624.2 0 2859482.6 1561368.3 2253449.3 0 1727023.5 2848971.3 2024769.7 0 2752744.9 88487.7 140782.1 870258.1 0 0 0 1320844.7 0 0 0 1627788.5 0 1386419.4 0 0 1071272.9 3369098.4 0 0 0 1411208 0 2858859.7 74751.5 73458 72464.6 62156.8 35921.3 0 694826.6 0 0 0 0 0 0 2207428.6 0 0 0 2391524 262169.8 2638424.4 2420314.1 0 0 2230332.8 0 0 0 0 945543.7 2311701.6 2099832.1 0 3340739 1075387 493915.8 2159538.8 1735373.5 659937.9 1410144.1 0 3143759.4 0 1205063.1 0 0 1100368.5 2945538.3 784412.1 2942698 38355.6 19740.4 101675.1 315957.5 571415.1 246954.5 0 2838187 1232117.5 0 0 253559.6 733335.5 0 0 335722 0 0 0 3831687.2 0 1660635.2 2573661 245043.6 1474302.3 0 344731 1153498.7 1008182.3 348063.1 242007 0 0 0 625138.6 292769.3 1204291.6 3107047.1 2503456.7 1955749.1 1969933.2 2060092.2 1447128.6 2432440 1354918.9 2779960.3 0 3157993.5 1049320.2 245969.9 0 377396.1 252888.8 220012.5 203365.1 2173448.5 0 0 0 0 2497359.4 1479328.4 1193121.9 1524942.5 0 1278388.9 0 0 193098.3 2307422 0 2871189.6 0 0 3080396.6 0 219117.1 0 0 0 0 0 0 3176019.2 0 0 0 0 0 0 0 0 0 1186282.3 0 728990.8 2783412.6 0 2760495.5 420349.6 0 195006 347494.7 263571.7 0 0 0 0 3043624.8 1437261.2 0 1339932.1 0 3074828.3 0 974966.9 0 2913151.6 0 0 2260754.4 2350306 1609449.5 2973649.7 0 47446.4 0 0 573148.3 889945.2 699693.8 0 1026651 1311292.4 0 1396464.5 1130762.3 126259.3 1097816.7 950617.6 1059696.5 0 3627647.6 0 0 2305063 21556.2 915717.8 217895.5 1612218.7 409.2716_20.3 C08581;C14663;C19901;C20591 Azafrin;Testosterone isocaproate;17beta-Hydroxyandrost-4-ene-3-one 4-methylvalerate;Luffariellolide;Fusaproliferin;(-)-Fusaproliferin M+H-H2O;M+Na;M+Na;M+H-2H2O Multiple NA;NA;NA;NA 409.2716 20.3 4;4;4;4 409.313_26.2 1880997 9043877.2 30994947.5 26428613 3532987.6 2365043.1 0 0 7279857.1 0 0 4055644.9 0 2252477.1 0 0 0 0 0 0 0 0 0 5068135.4 0 28954659.3 27263328.3 0 0 0 0 0 0 0 0 0 0 0 2743722.8 0 4271456.3 0 0 0 0 0 0 0 29211334.9 27941493.9 8596846.6 6491400.8 27158176.5 24329700.7 0 0 0 1895379.1 1034041.6 1627519.3 0 0 0 0 0 3400043.9 0 0 0 0 0 0 0 0 28191125 25287623.9 0 0 2569543.2 0 4506412.2 1280995.5 0 0 0 0 0 0 0 0 0 5934034.6 0 0 0 0 0 26652238.6 27922047.7 6358074.7 8465023.8 30298890.3 28853297 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3008277.1 29560807 0 0 0 0 2215638.7 0 0 0 0 2321756.5 2250504.9 2320861.3 2823524 0 0 3700704.6 2743303 0 0 0 0 0 22464966.9 24167978.7 7515181.4 5793105.7 20623247.4 24600078.6 0 0 0 0 3495255.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23173375.2 23688945 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2825819.6 0 0 0 22942616.7 24490146.1 6715197.8 4467823.6 23779207.4 26075378.6 0 0 0 0 0 676951.9 0 0 729522.3 2190350.4 0 0 0 0 0 0 0 0 0 0 27911604.5 22959906.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27153356 26292223.3 3710764.2 0 409.313_26.2 C08669 Cassaidine M_[+2] Unique NA 409.313 26.2 2 409.3287_26 2857479.6 0 0 0 5780661.8 4719275.3 3749473.3 6648478.8 3952100 4511033.4 2202989.4 6846224.7 6076430.6 5356217.8 6963493.3 4873314.2 4929488.4 5807322.5 6809042.4 7335383 6826446.1 6576925.1 2875839.2 4176823.6 3834568.5 0 0 100558793.1 6972482.4 1240593.2 7133364.6 2536961.3 1062912.3 6599806.5 3902596.2 1383412.6 6273567.7 8877973.6 6130335.2 8775350.8 2612395.9 2823336.8 5938921.4 4405670.7 1930679.2 2949948.5 5805260.1 3962301.9 0 0 0 0 0 0 3110257.6 2771028.1 3882094 5829055.7 4163496.7 4265229.1 2275025.6 2291582.8 2877924.4 2325681.7 3571229.9 4321507.8 794694.2 5083395.6 3893643.7 3485179.5 2610436.2 40287952.6 2103664 4952572.2 0 0 1118679.6 2430854.3 5286334.5 6454799.4 3585228 3562626.3 2102794.4 3077059.4 3832830 1060609.1 2785738.4 3110909.6 2872874.9 28224710.5 3364684.2 3512769.5 90352082.2 4019934.5 3900440.4 4520856.9 3445178.3 0 0 0 0 0 0 7448336.8 12142403.4 9776237.2 11015612.3 10199593.5 7389587.8 8212384.9 5392854.4 7376123.7 3119930.1 3753894.3 7546889.1 5421295.5 1375708.2 4250097.6 9866001 3731534.4 5105678.1 10252001.5 5219981.4 0 5713368.6 8310609.6 0 4674158.3 7954142.8 9385860 5976803.2 6458159.8 7146104.8 5417312.1 7030824.2 6522600.9 11411639 0 4586774.9 10029772.6 5490573.6 7650270.9 4069564.1 5278687.8 6618606.5 10065388.4 0 0 0 0 0 0 11861521.9 3517087.5 1448879 4168463.2 8613436.3 1831849.2 59323657.4 5861343.7 2984535.6 1761211.7 3060752.9 9380028.8 4487604.3 4307056.9 7588465.4 7485572.6 8255479.9 5236981.5 8740392.2 6175928.4 5376019.2 0 0 1524708.7 6760451.9 4282802 6374980.7 6702873.3 6008085.6 5767037 5688490.4 6563488.3 7509190.1 7921154.2 6103449 6123081.8 1788450.4 7552556.4 868266.7 3490644.8 7882981.7 6572776.7 8001664.1 5868407.3 0 0 0 0 0 0 5749522.1 4528786.2 4290755.9 4980618.6 3990342.6 4973101 4767984.7 5917040.1 4614018.5 4703742.7 4232742.6 4925562.3 5322478.3 5276821.6 4668366.1 5099019.1 5023339.1 4560528.5 5739023.1 5612881 0 0 5188528.8 4881666.7 4483009.2 5145296.4 5536765.9 5313530.7 5678551.5 109424721.6 5275437.4 5146934.2 4173225.7 5211090.5 5020311.9 5069558 4870333.6 5441132 5261752.2 6055029 5402508 0 0 0 4963320.1 409.3287_26 - - - - - 409.3287 26 4 409.3677_25.6 0 0 0 0 378717.4 7455192.2 687861.1 1911036.4 3667182.9 10874716 513061.9 6095086.4 0 0 0 373691.7 0 3449173.6 1756566.2 0 3832050.5 1711634.8 858381.9 0 2194023 0 0 0 1895571.4 738181.4 0 2012694.8 2881041.3 2167902.2 0 1844942 0 2028305.1 7826769.5 0 0 3251000.6 3748218.6 359420.1 8081066.7 8157395.6 2343005.4 8781614.4 0 0 0 0 0 0 1512012.4 0 0 0 1211445.5 6075022.6 0 1434696.6 0 0 0 3932386.6 1905650.9 0 4156911 1727626.7 1921755.2 0 6048821.5 0 0 0 0 7707204.6 2171264.3 0 0 732663.5 0 810198.3 4212285.1 1374113.2 4813923 0 5673693.6 0 0 0 0 0 2849510.3 1403315.5 4929692.6 0 0 0 0 0 0 2319857.4 4362890.7 0 0 0 2019974.1 3374524.1 2617271 1914133 2534644.9 693788.3 2799395.3 0 3495763.9 2318078.2 889668 7064746 348559 3389349.2 3091666.9 0 2505001.5 0 0 2470560.1 1142729.2 15221551.2 0 3165677.8 0 2059079.9 0 0 0 0 6141653.7 0 2893155.4 0 1112251.5 0 5760647.1 0 0 0 0 0 0 0 0 0 2579372.7 0 1720225.7 2347223.5 0 0 1981317.9 2385815.1 0 0 0 0 3601289.9 0 10779258.7 1500703.6 0 0 1478922.7 0 0 0 2856499.2 0 0 1680284.3 14139129.8 0 0 3800559.5 0 0 2141259.6 2013068.5 0 0 2492730.2 0 3203208.9 0 2390805.3 0 0 0 0 0 0 0 0 11130477.9 2822104.6 0 1668195.1 2430891.6 0 0 2120095.8 2894271.7 2581982.3 0 0 0 2530305.6 0 0 3336441.4 1975362.8 0 0 0 12580932.5 2349060.5 0 1023134.3 0 0 0 0 0 0 0 0 1885167.1 1931044.7 1695953.5 2815239.5 0 0 1202799.6 0 0 0 0 409.3677_25.6 - - - - - 409.3677 25.6 4 409.7545_61.5 0 9775429.3 1045341.7 0 0 0 0 0 1280455.4 0 0 0 0 0 0 0 344769.9 0 0 0 0 0 0 0 0 1065869.7 0 0 0 0 0 0 0 0 0 0 0 0 0 350610.8 0 0 2881888.6 0 0 377965.3 0 0 735979.2 2130065.7 9608295.3 8522930.8 910369.4 882827.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 962745.2 685620.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 705213.6 658466 9657370.4 8543264.8 950596.9 1286462.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 835911.3 0 249511.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1288570.9 1108030.9 10785186.5 7372066.1 1173319.9 3535220.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1728837.5 1324490.3 0 0 301532.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 844494 545057.5 10713338.7 9596617.7 1331664.5 1243502.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1079284.4 1057409.1 0 0 0 0 0 0 0 0 373680.4 0 0 0 349268.8 0 0 0 0 0 0 1015209.6 924500 9879190 0 409.7545_61.5 - - - - - 409.7545 61.5 4 409.8578_51.5 0 0 0 0 0 1985645.3 1399883.3 2072221.5 1688939.8 2763116.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2796614.2 0 0 0 0 0 3984871.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1466483 1846219.1 0 2045827.3 2587735.3 0 0 0 0 0 0 0 1408493.9 0 0 0 2912742.7 0 0 0 0 3407066.8 2319514 0 0 0 0 3465597 0 0 0 0 2998790 0 0 2349483.7 0 0 0 0 0 2539056.7 0 0 0 0 0 0 0 0 0 0 2010566.6 0 3743757.5 2974501.9 2830900.1 1945750.2 0 2688658.3 1232455.9 0 0 2398152 0 0 3019496.7 2377968.6 0 0 0 4319344 0 0 0 0 0 0 2870331 0 1642956.8 2821541.3 0 0 0 0 0 1979030.6 0 0 2803150.6 0 0 0 0 0 0 0 0 0 0 0 1534018 0 2639341.1 0 0 0 1545862.1 0 3362523.7 0 0 1587662.8 0 0 2277422.2 2454777.4 0 0 0 0 2449467.4 3133174.6 3127147.1 0 0 0 0 1888877.9 2122800.4 3076023.4 0 4468530.8 0 1830228.9 2973907.6 0 3320890 2648561.3 0 0 0 0 0 0 0 0 2259544 2091731.3 0 0 3330526.1 0 0 0 0 0 0 0 0 0 2164563.5 0 0 0 0 0 0 0 0 0 0 0 0 1900704.9 2268283.5 0 0 0 0 0 0 0 0 1669345.1 0 1369785.3 0 0 0 0 409.8578_51.5 - - - - - 409.8578 51.5 4 409.9168_51.7 1982195.6 1811128.3 2605155.4 3233850.3 0 0 0 0 0 0 1617957.8 1774767.5 1919213.5 1475240 1487820.6 1358042.1 0 3168713.5 1825217.3 2164119.1 2102966.1 0 0 1965203.2 2081355.5 3897612.3 3215570.2 1479312.6 0 2363449.6 0 0 2091046.7 2269446.5 0 1459358.5 2273101.1 1449732.3 2280152.1 0 1136463.6 3049599.3 2766113.6 1835650.2 0 2889008 1923735.8 2310944.3 3300056.8 3621734.6 1709524.5 2244616.4 0 0 0 0 0 1953888.7 0 0 0 0 1677971.5 2099337.6 0 2429230.7 0 0 0 2472391.1 0 0 1451951.5 0 0 0 0 0 1706791.1 0 1581355.9 0 3447629 0 0 2483466.6 0 0 2211092.7 1163767.9 0 1519019.2 2498736 0 0 0 0 2972809.4 3497791.3 2606255.8 1766876.5 0 3148121.5 0 0 1462349.1 0 0 0 0 0 0 0 0 0 0 2270023.9 0 0 1886172.6 0 0 0 2249156.3 0 0 0 2358980.7 1464816.9 0 2197457.7 0 2950968.1 0 1654898 0 0 0 1799642.1 1654537.3 1902261.6 2248284 0 1974929.4 2057206 0 4112576.5 0 2894777.9 2012645.2 2793237.3 1654490 1903648.9 0 0 0 2336457.4 0 2178810.3 0 0 2182906.7 1582551.3 0 0 0 1870280.3 2250133.3 0 1632112.6 2503263.9 0 0 3250608.2 2010376.4 2292682.5 1713408.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4863494 2840765.9 2308011.8 1634770.2 3237784.5 2627536.3 2636456.9 0 0 0 0 0 1284448.5 2274245.6 0 1922493.5 1622494 0 0 2215536.4 2143146 0 2353236.3 1833883.1 2135319.4 2221151.5 3198264.6 4253714.6 2351271.7 3366153.9 0 0 1681542.6 0 0 0 0 0 0 1291680.8 1460764.3 2388536.6 1509611.9 0 0 2472531.5 0 2073327 2341608.4 1856788.8 1735134.3 409.9168_51.7 C18966 Bromophos-ethyl M+NH4 Unique NA 409.9168 51.7 4 409.9207_49.2 11104606.3 26855614.5 19165370 23137445.9 17250878.4 13397937.7 20075267.2 14245852.3 18475675 11825858 17240300.2 18475857 13443266.9 15607664.5 20566234.5 15153036.3 12344700.5 22266875 10021054.7 12957389.2 17574420.6 14381839.1 20552822.3 14037387.5 16856479.7 22081488.7 20808915.3 16879148.2 13869159.1 15914352.8 15102427 22017041 19922838.1 11112108.2 8383588 11290863 18908296.6 15147290.6 15124937.4 13183809.9 14684750.8 20603392.4 15844638.7 16968518.4 8231281.3 11422677.1 12107435.5 11136120.4 20345759.3 18964284.7 23297050.1 24431610.4 12849621.8 13057162.3 14361956 22597388.4 17248019.1 24306395.8 14516057.4 15769716 21291594.9 17638321.4 17646880.4 10971513.7 13224700.6 16664867.5 16176743.3 17282928.4 15071145.8 17843100.3 14548157 16566175.9 15993518.6 12795199.8 16309389.9 13755664.2 16026494.3 16652636.9 12239395.4 13824043.4 12736424.8 10764708.5 10334353.2 9899313.5 12371887.9 19086423.2 12663050.2 9529779.6 20315291.1 20300689.8 17986597.6 12114597.1 21322932 11127334.3 16165756.8 13226110 22977377.2 22598993.1 21161381.1 25023230.1 27104828.6 20975955.1 20362722.9 18416577 14921005.3 13276127.7 13421974.6 17539525.8 21173778.8 13426271 21742015.8 11731237.3 16114318.8 17495192.2 15455123.3 12386023.3 22161165.4 13950441.6 10970218 17423409.5 13411483.1 16233602 13594787.2 21679990.5 18283575.8 12702826 5701479.9 16066678.8 12389450.3 13430300.3 15281257.9 19503822.8 14949338 12480924.8 15087092.4 9985446.5 11327847.8 0 23959968 12903666.5 15094049 11953985.6 15079204.1 13822166.3 11616220.6 11619000.2 20382795 17904334.7 22516749.6 22453543.3 13929748 14821952.4 12311940.8 19728841.9 16930068.2 13715838.4 15848993.7 13267814.7 18713050.1 11877402.5 15615453.2 24779726.1 13300712.8 20305743.4 17903346.1 14583002.1 14676361 22562238 22795439.3 22662825.1 16851791.1 12913836.7 15833962.1 18598498 21358419.4 11755018.4 13105143.6 17168716.2 10144174.1 15741429.8 23220674 22434407.3 12827611.6 19503828.4 13176485.6 13521209.3 17794018.9 13726480.1 8360135.7 13924918.1 12279691.7 16616999.9 9599963.5 13876580.5 17138535.1 12460106.3 20193467.3 18114864.1 24635920.4 24360603.2 20265716.3 20439136.1 16649103.7 15147359.4 10995935.6 12941401.1 11952469 14699351.7 16387404 18400894.7 13655532.6 14724648.8 25466868.1 15327443.7 18480543.1 13539589.5 15842212.7 8068618.3 12748013.5 20587653.6 19473791.1 18878626.6 20739802.1 19632760.7 14048875.4 11738508.9 11965333.1 14509960.3 20589016 11450411.4 10801637.3 18834342.3 16150256.7 15287401.1 0 19150787 13266707.2 10076989.9 18166891.5 15896153.6 18328138.6 13500570.9 11391504.7 22125445.9 20660149.3 24203255.4 9773596.3 409.9207_49.2 - - - - - 409.9207 49.2 4 410.0036_60.2 0 0 0 0 0 0 4611003 801792.6 2495457.9 3026140.1 0 2901860.8 3014025 3116190.6 0 1568115.6 3519694 11245444.1 0 1969323.5 0 7180290.3 4797511.4 1003452.3 2299571 0 0 589051.6 1088164.8 1096410.6 0 0 824901.6 483130.3 4076855.8 4937659.7 14055620 7645816.6 2893740.9 0 0 15667959.2 0 13605553.6 937845.8 1281172 0 146676.1 0 0 0 0 0 0 5442507.3 950923 1390117.8 0 596161.5 584329.1 8275589.6 2925105.6 0 2879015.7 0 0 1006047 0 384119 5829983 1583455.7 0 0 6725943.9 0 0 0 0 0 0 0 2432727 0 871498.8 0 7868220.9 0 1341703.7 17975325.4 0 0 0 708730.5 0 1859010.2 1187158.2 11709339 0 0 0 0 0 0 0 8193290.1 5342529.3 0 6193318.7 11691835.2 0 0 814021.9 0 0 221375.8 5248013.1 0 0 531512 7378132.5 1714293.9 0 2647270.2 0 1307125 0 0 5751754.6 0 0 0 8129657.1 1055668.8 1592741 1241405.4 0 0 0 17812209.4 0 0 0 0 0 0 1188260.2 0 0 0 0 0 0 2594669.5 10202433.2 0 0 0 1143228.2 0 0 0 18995730 0 0 0 0 1220307.9 0 0 10950643.3 0 3933682.6 0 0 0 2986658.1 0 4163266 2720503.8 0 0 0 1628320.9 0 2399393.9 0 0 0 2783294.3 3593935.9 0 0 0 0 0 1349945.7 0 0 0 0 0 0 0 0 1440056.2 0 0 5387225 5509979.9 0 0 5488673.6 0 0 0 0 0 3538330.8 0 0 0 0 0 0 460484.3 0 0 0 0 0 6815995.7 0 0 2723222.7 0 0 1737830.9 2294271.9 0 2054733.5 0 0 0 0 0 0 0 410.0036_60.2 C12675 Benzylhydrochlorothiazide M+Na Unique NA 410.0036 60.2 4 410.0401_64.6 0 0 0 0 5405698.6 0 0 0 4835990.1 0 5710099.9 0 4301590.1 0 0 0 0 0 4082756.3 0 0 0 0 5117738.2 0 0 0 836584.5 5786825.3 0 3265812 0 0 0 0 3764005.9 2982821.1 0 0 4969439.3 0 0 0 0 5674746.5 0 3819567.7 0 0 0 0 0 0 0 4899039.5 4548418.3 3954576.4 0 6275827.5 5728490 5201643.8 0 4347068.2 3907355.8 6193157.1 6215073.9 5156611.3 4811662 7433812.6 6235083.4 5265284.6 3573481.3 0 0 0 1834547.3 5011568.1 3476562.2 4448202.6 7402878.4 4403848.6 4241704.8 8320681.6 4580974.2 6084401.8 2850781.5 3876215.8 4863450.4 4041560 3033227.8 5232950 2453066.1 0 4965284.7 0 1781465.2 3430909.9 0 0 0 0 1037326.8 0 5334057.1 6333937.5 0 5241372.7 3303894.9 3351021.1 7234900.1 6653304.9 4989827.6 5377976.5 4154643.8 7660311.6 0 4302440.4 4355392.7 4154006.3 0 530919.4 3816511.2 2931448.2 0 1990772.5 5569488 6440226.7 0 5856559.4 4780321.9 4288591.1 4308374.8 4891642.3 4428446.3 0 3816917.2 4319326.6 0 0 1744478.8 2471556.7 5323332.1 4764945.7 2143551 4124754.4 6006566 1662737.5 0 0 0 0 0 0 0 7225430.9 0 0 0 0 0 0 0 0 0 5410596.5 7327447.6 0 0 0 0 0 0 3822903.9 0 0 2346059.6 4356939.8 1579135.2 6374353.5 6431809.8 0 0 0 0 4747089.5 0 3114889.3 0 5123463.2 0 3666298.9 3489516.7 2598138.2 6198294.7 4434396.5 4379248.3 0 0 0 0 0 935082.7 5331261.9 6179227.7 3859169.5 5728278.8 3880754.6 4785761.8 4750884.8 2206774.3 4425321.5 5651971.4 0 5175665.7 5229386.5 7677354.7 5863148.1 4947428.5 0 0 4927189.3 5874567.8 0 857746.1 4022440.4 4683754.2 6269942.9 6212942.9 0 5810212.5 3977631 3187246.9 0 0 0 0 0 2903057.6 3761013.1 0 0 0 3476015.1 880322.5 0 0 2106454.9 410.0401_64.6 - - - - - 410.0401 64.6 4 410.0681_69.1 0 0 2198629.8 0 0 1836321.1 0 0 0 0 0 0 0 552957.3 0 1721488.4 0 0 0 0 0 553495.8 0 0 0 0 0 869698.1 0 3005931.9 0 0 0 0 0 0 0 0 0 0 583997.2 0 1410048.1 807246.6 0 844819.4 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 1739373.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 691551.3 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 2272729.7 0 669532.4 0 580653.7 0 0 633333.1 0 0 0 0 0 0 707192.9 0 0 0 0 754913.7 2337747.1 0 0 559588.8 0 0 0 0 1161153.8 0 0 0 0 0 0 0 868587.5 461728.8 1299017 0 777538.1 0 715923.8 1073400.9 0 0 985360.8 0 0 0 0 785071.7 0 0 0 0 0 0 0 0 0 333881.5 0 0 0 0 0 712508.1 0 754941.9 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 838430.2 0 0 0 0 0 0 0 0 0 1417504.7 0 0 0 680370.4 746333.2 0 0 534870 0 0 861387.7 0 0 0 0 0 0 0 410.0681_69.1 C11755 Epithienamycin E;MM13902 M+NH4 Unique NA 410.0681 69.1 4 410.1264_61 1271290.3 3093619.9 3455613.2 2263533.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2797563.2 1387257.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1057114.9 0 1237007.9 0 1700333.2 3594464.4 5167010.2 3447809.8 9162136.8 6733397.3 1316640.3 3563578.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3195514.3 3080302.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6514269.6 0 0 0 0 3574130.1 3338000 3219604.9 5323736.2 2739750.5 3735758.2 0 775792.4 0 869956.8 1125704.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 934244.3 5923695.3 0 568776.1 0 0 0 0 0 0 0 0 1104036.8 0 0 1316701.9 0 0 0 0 0 0 0 0 3493215.4 3915702.6 6125941 8597752.3 4169701.8 2644217.6 0 0 0 0 1285131.8 0 3526340.7 0 0 0 0 0 0 0 1299086.7 1239394.9 0 0 0 0 0 6184966.7 3723741.9 0 1211448.1 0 0 0 0 0 0 1117175.3 0 1030544.1 0 1129679 0 0 0 0 2153173.3 1164390.1 0 0 4332953.4 0 4483629.1 4317498.1 6969643.6 1744669.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5975500 4533771 2467915.5 0 0 0 0 0 0 5332629.5 0 337947.9 0 501124.2 0 1255084 0 0 0 0 0 1850662.7 2396972 4975309.4 0 410.1264_61 C10194;C12401;C13825;C18629;C19329;C20574 Velloquercetin;PD116740;O-Hexanoyl-adnosine monophosphate;Deoxynogalonate;12-Deoxynogalonic acid;Apholate;(1S5S)-Averufin M+ACN+H;M+ACN+H;M+H-2H2O;M+ACN+H;M+Na;M+ACN+H Multiple NA;NA;NA;NA;NA;NA 410.1264 61 4;4;4;4;4;4 410.1888_46 9363205.9 4612361 12340238.5 5013853.2 20298200.1 15792739.5 15114938.2 19941717.4 15750061.7 10265464.9 10488647.9 11615103.8 16587866.8 21310496.1 17631450.2 14685861.8 15032956.2 27504566.6 9395404.8 15924202.4 8131008.5 16627922.5 13180904.9 6088725.4 14964567.6 5312141.1 5310537.1 12227849.6 18077859.8 10965498.9 21060981.7 21258411.2 11695707.2 7747635.2 38040894.1 9770076 7713109.6 12794068 24779580.9 23789076.1 11026194.6 13570396 16574491.3 13753115.9 12070336.4 17271177.2 17215799 17773384.9 4601153.3 4658645.3 5324391.1 3866232 5600546.4 5390309.9 19069465 13959885.2 16094384.7 17318069.6 16505379 18041843.9 25438043.3 25311823.6 10078088.9 18359791 26555474.5 19489740.6 20255742.2 12131035.8 17036875.9 17569656.2 24147414.4 14263918.7 8249871.7 17469732.8 3538947.3 4663663.5 10138012.8 11641440.5 11589081.6 20790534.4 8955224.9 19067406.6 13461538 6973495.1 19539322 20085400.8 16819017.7 9456391.9 18202136.4 9218361 23425681.6 8517145.6 13948302.6 14390650.8 12154009.7 10786943.8 9480793.1 3326091.9 3052331.7 4935147.7 4580811.9 4680547.5 4001349.1 11457784.2 9072168.7 10136624.8 32351003 15118811.3 11269368.9 20690927.6 19520131.6 13965963.3 21156213.8 15852125.2 14611313.6 10710529.1 10388746.6 13254202 13480309.1 13272593.8 18397901.5 15450481.5 22733070.7 3953059.1 14618948 10959775.5 29573804.2 18093843.3 8480325.7 17464172.1 14651219.6 11701498 26811019.2 26249665.4 14817625.5 6575451.8 24023834.4 0 13560650.4 12099670.4 20368732.9 15393676.1 17555656.3 14253310.9 15315625.4 13480978.9 6149381.9 6189266.6 5511523.8 6084052.3 8361332.2 3187398.7 13559172.4 4310768 11308056.4 22285836.8 14334944.2 16513823.1 13159219.4 22519019.7 16140575.7 25590723.8 9910308 12665878.5 14187929.1 20396835.6 9287103.4 13647417 1962257.5 14178444.8 12788340.4 16769264 15501925.9 9760195.4 3776975.8 15957205.5 1998461.1 23357804.6 13722753.4 19898615.2 13199351.6 14133194.1 13942437.7 15745172.6 25937188.4 19161939.7 20534358.8 15171619.6 14550334.7 25652598.7 18965865.2 14757673.3 18056082.1 33539196 17887148.3 15830449.1 7655998.3 4768563.4 4508603.7 3445759.8 6286285.5 5921502.5 22531773.7 14190355.7 16405165.4 27081759 12353816.8 20631427.7 16151684.3 7837780.7 9093650.5 9115396.1 11517264.6 26786876.3 18582991.8 15479096.7 15685687 10404329.2 8377057.4 15618857.2 14387773.7 12600993.9 5560609.1 5949162.1 13771625.2 23903848.9 18808737.8 17140620.6 12046014 17130703.9 11716881.8 12866417.3 7584825.3 13034009.2 0 13426092.8 10604089.3 21063881.3 6309815.9 18779634.1 18457992.6 33121028 17660257.8 5033695.9 4761508.5 6873483.1 9061223 410.1888_46 C20319 Hydronitroxide radical 2M+ACN+H Unique NA 410.1888 46 4 410.2525_30.4 0 5453564.1 3007190.8 0 0 0 0 0 2569342.8 0 38846088.9 0 0 0 1143894.2 0 0 0 4440607.8 0 0 0 0 16198932.9 0 3468323.6 0 2258877.7 0 35456631.4 0 0 12430523.5 0 0 11186226.4 17271119 0 0 0 0 0 0 0 0 0 0 0 0 3675083.6 7164966.4 6240883.3 0 0 523652.9 0 0 0 0 0 0 25747721.1 0 0 0 0 0 0 416994.3 0 27565758.4 562165.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4648898.4 0 0 0 0 0 0 0 5804375.9 7215252 0 3044412.3 249922.9 0 0 0 0 0 0 650849.6 0 0 0 21320210.4 0 15237823.8 23744322.7 0 0 0 28105669.3 0 2901521.3 0 0 0 0 18092086.4 0 0 0 0 0 240516.7 0 0 0 0 0 0 0 0 23774.9 0 0 0 0 6638600 9109190.6 0 0 0 20273794.7 1591216.2 858842.8 0 0 0 1236343.5 0 1379538.2 4771123.2 947400 39053802.1 0 0 0 25709542.1 1321136.5 0 0 0 0 5809342.6 17134005.5 0 0 0 0 0 0 1325048.1 0 0 1396827.4 0 0 0 0 0 941856.1 0 1223175.9 0 0 0 0 11116448.2 17333951.1 0 0 0 0 0 0 1007933.3 975537 0 12313686.6 0 0 0 0 0 0 0 0 0 1452133.3 0 0 0 0 0 0 26453310.6 1267944.2 0 1241706.8 0 0 0 0 0 848928.2 0 0 18604450.3 0 0 0 0 0 3734729.1 10682758.5 1093024.6 410.2525_30.4 C03843;C04718;C06066;C11186;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;Nonactin;(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 2M+ACN+H;2M+ACN+H;2M+ACN+H;M+2ACN+2H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA 410.2525 30.4 4;4;4;4;4;4;4;4;4 410.3252_27.8 19342047 12634324.2 5045583.4 13882373.5 11086600.8 18815592.7 8349830.6 29055521.4 2603360.2 530703.5 1738897.8 22882470.3 11405292.7 3989085.7 12947891.8 12293320.3 1082420.5 12512058.9 23161612.8 7765828.7 4632695.8 0 6460008.2 40289076.3 7512635.9 2951462 10186546.6 17947013 0 0 2465943.8 30370981.8 0 8369842.9 2831701.1 0 31387473.8 5470052 17974920.3 18749719.6 671733.3 21256563.9 11154557.9 7558107.6 0 19397160.6 13797127 8073387.6 7023285.9 3924175.3 11878001 9168451.9 5393683.4 4197141 9106085.3 0 2408666.3 2794307.2 5394305.4 22427243 4691095 23403490.1 0 11297310.8 7035077 16043825.2 8009779.6 15868831.8 4415753.7 3922011.7 26060775.1 20523961.8 7970504.1 10566228.8 8287178.3 3705629 35495978.2 10252407.3 13928391.3 13913762.4 3009705.4 18888002.9 2457684.4 10866140 15651957.9 7719855.4 11658591.6 4705197.2 48194916.6 8023840.1 30875314 0 25193927.5 9287413.6 10174868.8 12832050.1 4361685.7 3316967.4 3036269.1 9698508.2 9626016.1 6377515.6 2657601.5 18411197.2 10355627.8 28704220.2 27671988.2 4672548.4 7565060.3 22314819.6 6400059.1 35721939.8 7256671 6469086.1 4018480.7 6449709.7 16995792.5 6917533.9 6251137.1 18952121.3 18891577.9 8882024.8 11148166.1 9457770.3 7448632.1 7617350.5 5815844.4 8756175.7 3094106.8 18985163 6794569.9 14334797.7 7745767.3 49961434.3 5882584.9 13052694.8 28849642.8 0 19759966.7 5679399.6 7755571.2 6948095.6 17379916.9 4518979.4 9121824.6 7388877 2321914 1505129 10170881.2 12199017.9 7682985.1 4916776.4 1580296.4 19748012 3820277.2 15414791.7 26707449.6 26122707.8 19186540.1 9730246.2 5428198.2 17409313.7 4000993.5 5309391.2 29042501.6 3292156.1 5772075.5 4776928.2 20806319.9 31339988.2 6156069.4 5161701.1 5035410.6 6372069.3 2933060.3 8185690.1 5404903.1 11761224.3 14586666.3 6391494.2 15712085.4 3545747.5 8389502.4 10073754.4 31406907.9 31615502.7 2475094.8 4866496.4 13776935 17433263.4 13097505.7 25222492.5 1659879.6 29964321.9 1868753.2 6460389 6568198.9 0 8535855.5 10111509 3883318.9 3767960.1 2156715.7 9393922.8 14940172.4 2425712.5 32228008.3 17567351 7917578.2 21222524.7 21563617.9 20709858.3 36435146.4 4517790.2 3424078.8 8724149.9 8487974.4 21283765.1 4845891.8 18505453.8 5570875 31403378.4 4132455.4 2604003.6 6325278.6 38471672 7215808.9 3373230.2 9828803.3 11878580.7 19798592.3 6450277.4 7661974.8 9529790.8 0 8164265.7 11199915.5 33809061.9 10716745 13700371.2 19898762.9 5835354.1 5935592.7 3295865.6 3238517.9 8658788.9 14650943.1 410.3252_27.8 - - - - - 410.3252 27.8 4 410.6224_52.4 1129299.8 48226661.9 39322957.4 40561629.4 1746286.8 0 10953182.1 8130374.2 9500604.6 5673179.2 14436811.4 7718271 4749694.7 0 8581045.5 7925684.9 5954388 14535715.4 4355141 0 9587654.3 11878069.8 11545615.9 4051671.3 9668831.9 45632044.4 45179868.7 19708809.4 7009646 26240092.9 4425537.7 10845079.8 8263985.1 52197136.9 18541796.6 9193530.9 10496142.9 0 14163740.5 9136096.6 5183447.4 6141315.5 10871497.2 10676837.8 14106897.4 14283652.7 8491342 7908683.5 45608902.1 45519155 62997515.4 65946648.5 41373074.1 50970828.4 7037856.5 12589983.8 4884171.7 16960831.3 13392941.3 5893701.2 13948711.5 20408212.3 14859732 14904670.8 14487194.9 13630924.2 6338768.2 10210772.2 6973809.1 11929416 12153811.6 12289692.6 6108581.8 5237167.7 55871248.6 54547303.1 4640158.7 10652515.4 8953942.4 11592958.4 4827212 9150854.4 12587113.6 4255431.9 4996110.2 6288191.3 19976117 5557380.6 12251404.3 13358020.1 41257293.2 6727384.5 3287709.8 9453780.8 7073131.5 4357293.6 14212181 40206272.2 41713284.7 48448637.7 43749570.3 39606397.2 39128406.9 11812816.4 9288662.4 7930932.3 10744079.8 21587442.2 11637357.6 13408308.9 12701272.7 19329744.8 16574980.4 35344711.3 12135608 9341499.4 9449444.7 8548596.1 9425915.4 8721711.6 7275684.1 12261907.3 10510960.4 38157986.9 10278716.6 8057760 10761881.3 9633172.4 5086156.2 11510970.1 6889880.5 10568034.1 13334079.1 11912647.6 15119806.6 7134105.5 6926938 0 6383027.1 8236892.8 17718254.3 7920479.6 11075776.6 9863962.3 13006412.4 15760170.6 70366741.5 60365761 80438732.4 52408225.7 21061591.6 12986061 12436258 10520187.2 22092467.2 14968435.8 11514859.8 6585618.2 11695731.4 12455234.1 10069704.4 11212530.7 11665302.1 10915896 15698008.3 22736863.5 13372904.5 13049075.5 17671117.5 6017665.7 7501636.8 16922671.8 11602944 62269516.1 23253004.1 6133951.8 12811782.4 14481002.1 9941610.2 14699152 12853832.5 12177350.2 7696157.7 10435203.3 12349422.8 11465473.4 11086551.4 7385561.9 10177486.4 11009415.6 10355654.2 8957577.2 7876399.7 12885656.5 9233826.7 9236927.4 79924866.7 75957271.9 47195919.5 66658851.8 48294548.1 42575477 5947754.9 4225962.9 8362323.3 7128221.3 13592267.6 9039791.6 6732025.2 19682324.7 11142441.5 9953522.6 18810695.2 12551684.9 11459929.4 4674742.2 11355218.7 0 7761512.8 16856025.2 5681870.4 14498423.4 51654977.8 55312165 10337373.8 13114616.3 13731831.9 11884907.5 8249378 8443678.9 7116039.7 18028833.6 9165421.2 8676019.1 0 8006454.4 9750311.9 9039371.2 11034934 7571686 17660957.1 8771261.9 1293161 42059418.9 42410082.5 51228351.4 8382913.2 410.6224_52.4 - - - - - 410.6224 52.4 4 410.7264_50.5 0 3224877.1 3325015.3 0 3296357.5 1748505.4 0 0 8443035.9 0 3188777.6 3331902.4 0 6982988.9 4902512.3 0 2822899.9 5349523.6 7611916.2 3726777.8 3990405 4972869.6 3306741.2 3137309.5 4821081.2 4448713.3 5454504.3 5726999.3 6635173 5059762.7 5306807.2 5266780.6 6316677.6 6260269.1 5353071.8 2134361.4 3679262.2 4878922.7 5995086.3 5016682.3 5845821 3000959.8 5869790.7 8163343.3 3835970.6 2662268.3 3322965.2 4870548.1 4399874.6 4743324.6 3480416.3 0 3291830.1 2921949.3 4175456.9 5009919.7 3937023.1 4704547.7 7955029.4 3169456.8 4600178 3226083.7 8526837.4 4039577.5 4384855 5051927.8 5015211 12818416.5 5389801.2 5629120 4682481.1 7007397.1 2365632.4 3276965 3906321.8 4852606.5 7111341.2 3546706.2 4183103.1 4862890.4 1395525.7 3658631.7 3243911.8 4183949.9 3931382.8 4168823.9 4367430.5 4805738.5 3754224.6 6433301 4109529.3 4005636 5448226.7 5646097 3940815 4621297.5 5664235 5120303.9 4539785 2289368.2 0 3815530.7 3918820.3 5951811.4 0 4459100.6 4428562.4 6425186.1 5488837.1 5396153.7 5659773 3067434.8 6186873.6 4265120.6 6457324 2037852.5 3530643.1 4526895 1074743.8 5357442.5 5602200.4 6248065.2 4128242.6 6645779.9 3593665.3 6230809.9 0 4979070 0 5387496.2 5029709.5 6766153.9 1464713.4 5225211.5 2694341.7 5230838.6 4604308 0 1880849.3 3541581.3 0 2603399.6 6183030.1 3857308.3 2163718.8 4128212 5151945.8 4985262.9 0 8231644.7 3752437.3 4277611.5 4798736.2 3808067.5 0 3636461.9 5921339.5 4452305.3 5518037.3 4232488.7 4259891.8 2924255.7 6937865.9 13587976.5 4211134.8 0 4338459.6 4436756.8 3269310.5 3753439.2 3018657 3895882.9 5661231.4 4363734.8 4504632.9 5807499.5 2531219.2 4273139.9 4938840.5 3648586 6614714 4112651.8 4940669.4 5709441.8 7366186.5 4153407.8 3689777 0 5053448.4 3512762.7 3498008.9 3350858.5 3215292.5 0 5231191.4 3674232.9 0 0 4209123.4 4639654.9 3788086.6 4093252.9 4213152.1 3416222.2 0 4190493.4 0 3842211.3 3226078.5 4451536.2 5348767.3 5373642.1 4179327.7 2926086.8 3489195.1 3287686 3584452.3 3585533.8 6597577.9 4317166.9 4164367.1 4927811 5043394.4 3933463.7 4659146.8 3434846.8 4873506.6 2830330 5352912.1 8187656.8 3014405.9 11278011.8 4769640.4 4588221.2 0 7445889.5 7273600.5 0 8853600 2900203.2 4234886.4 1850171.8 3812071.4 5497791.8 3645714.5 3913766.1 4729563.4 410.7264_50.5 - - - - - 410.7264 50.5 4 410.7613_112 3397533.8 3524332.3 9086959.7 2052592.3 2166820 6133515.2 4910572.4 12455595.1 4602845.3 5571451.1 7636110.2 8700929.1 6588693.7 8569211.5 6201616.9 4639623.7 8088847.3 5754165.9 3010533 4246681.2 5409795.2 2127170.6 4905123.4 6581147.8 2223625.1 5827404.7 1750506.2 4190325.5 4948695.4 4075306.6 12327297.4 7812677.7 5974331.7 8747066.5 7973683.1 5450455.2 6764845 5740834.2 3685973.5 6535711 7724346.9 8193230.3 6178324 5725379.3 6126011.6 14145045.3 8271034.4 10115717.5 3034116.7 5093160.5 9020531.7 2196232.5 3080632.4 4120956.4 9005708.1 3497094.9 7481189.7 6581144.8 5107354.7 1976621.6 9834044 3587786 9238915.6 7319264 4133960.1 8317751.9 4655122.5 7315078.4 2096501.2 7284042.4 5374700.5 6118454.3 5639535.2 8379425.4 11519620.4 5643078 5016565.6 6763447.4 7277364.3 5928842.9 4815236 7522106.3 3451281.6 3560133.5 1727848 9324292.4 7944539.3 7093789.2 9858180.3 3982974.1 5010595.6 5280351.7 3448790.2 7350733.3 11877238.9 7190598.5 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5542157.9 2825075.3 0 5327668.6 0 11800238.4 0 0 10034141.1 14051763.4 8946979.9 10982975.8 15755212.7 2430961.2 0 6632704 5161301.8 26414480.1 23821343.4 14042383 18866017.8 33375913.4 28920613.8 4929662.9 0 7266391 0 7393436.1 0 0 4934688.1 4682783 4462571 5702223.1 0 10178441.4 5188446.3 0 9076385.3 7880781.1 6071038.2 7811382.6 11704944.8 25724529.9 0 0 0 5899183.1 4916329.3 6562213.4 7957561.8 11724419.5 5303646.3 4637967.8 10965579.9 5887200 7565883.6 0 0 0 7411038.6 6869387 8371345.8 7478632.6 8077117 0 30028115.3 31689438.9 12607200.2 16298720.2 26850910.5 17163651.6 10028778 5859736.2 0 8685253.9 6886571.9 9923627.7 9795056.8 7047108.2 8243447.1 0 6942262.8 4863904.7 0 6282123.9 8448258.4 6140974.4 9955439.5 5668489.6 8495072.4 3977699.7 6838742.1 31653965.4 25628913.4 6686052.5 5914579.5 9928919.2 6101384.8 7170198.5 4425751.4 12441536.7 8105512.4 0 8999090.5 9543058.6 7722124.1 9073292 7669666.1 0 7694838.5 8185575.1 5946651.5 5832881.1 10735267.2 9040460.5 35851544.3 37314552.7 20129395.3 16997999.2 27379092.8 24154468.3 6421912 0 5204142.7 0 10192061.5 6671221.2 6865226.9 0 6005781.7 4351423.2 10842866.8 6615440.5 9521912 6760194.2 9574510.7 0 4075983.9 6714687.6 5068525.5 7499420.5 31716271.8 28811718.4 5290021.3 4698777.6 0 0 7399713.1 4647564.9 0 21189140.3 7336138.4 6523704.3 8392275.2 10475667.3 4541943.9 6586859.9 0 9745905.5 9830661.6 0 6633363.9 28518305.1 26102142.6 11713742.5 0 410.8733_59.9 C13869 1-Dodecanoyl-2-hexadecanoyl-3-octadecanoyl-sn-glycerol M+ACN+2H Unique NA 410.8733 59.9 4 410.9235_52.3 1415653.7 0 8949513.8 15685444.2 4018007 0 0 0 0 0 0 7872879.9 5196704.6 0 0 2284006.5 0 0 0 0 0 6317818.2 3377180 0 3992211.9 0 0 0 0 0 3815943.5 0 7327159.7 1438764.5 4514285.6 5795582.1 7906365.6 1143132.8 0 0 794331.6 0 0 3945266.5 0 0 3646569.1 0 19854991.5 0 0 0 0 2486085.8 4258795.9 3378770.5 0 1168368 0 0 1068106.6 0 4799669.6 1241426.4 0 0 0 0 0 2671805.8 0 0 10035675.4 0 0 0 0 0 833335.9 0 0 0 0 4184231.5 0 0 766121.8 0 0 13215815.9 0 0 15488177.6 0 0 0 9200540.8 0 9014877.5 0 0 0 0 1182035 284661.1 0 0 6209911.6 1023367 329429.3 8467142.6 0 1597246 2827784.8 2536928.4 0 1802542.5 0 0 5385651.4 3108309.7 0 12349010.5 0 0 0 0 630646.2 0 6624257 4880051.5 13696669.2 0 0 11280663.8 6028092.7 0 0 0 0 9711367.2 6018553.5 0 0 0 0 0 0 0 2047265.9 13569158.6 0 253604.8 0 0 0 8481152.8 8945500.6 7427536 5998267.3 0 0 0 888393.5 0 0 0 0 0 4928507.9 0 784733.2 1984830.1 0 0 4738766 0 0 1908392.2 0 1197679.9 0 0 0 0 0 0 1754423.5 0 6810703 0 0 7355927.3 0 0 10794449.3 0 446852.3 0 0 0 0 0 0 3328842.4 0 0 0 4668236.1 0 0 334256.8 1337615.7 7091941.3 0 0 0 0 0 7283943.8 1567135.9 0 0 0 0 0 0 0 0 0 0 0 6857816.4 7696394.6 0 12941860.6 774120.6 4040671.2 0 7864024.9 8011728.9 374565.9 0 0 0 0 0 410.9235_52.3 C18754 Captafol M+ACN+Na Unique InChIKey=JHRWWRDRBPCWTF-UHFFFAOYNA-N 410.9235 52.3 4 410.9502_68.8 3224451.1 0 0 0 0 0 0 0 0 974617.8 0 0 0 0 0 700425.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 532388.2 0 0 1548376.4 0 0 0 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0 0 1965796.8 8462301.4 0 2429362.7 0 0 0 0 0 646794.5 0 1298716.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 708002.1 0 0 0 0 0 1373273.3 0 0 0 0 0 553025.8 0 0 0 0 0 0 293348.8 1744407.2 2459200.5 0 0 0 0 972994 0 0 0 0 0 1458963.3 0 1572918.6 0 0 284616.8 0 0 0 0 840820.1 0 0 803283.7 0 0 0 0 0 0 0 0 0 650700.6 0 0 0 0 0 0 0 0 932885.9 0 0 0 0 4230277.5 0 0 0 1192809.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269922.6 0 0 0 0 0 0 0 1361873.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12603546.6 0 0 0 814194.6 0 0 0 0 0 0 716823.4 692488.4 0 0 0 0 708190.4 3964097.5 342267.7 7257011.1 0 1173530.7 0 495938.8 1324251.2 0 0 0 0 0 5534393.1 579940.2 0 0 0 401098.5 4109862.1 0 0 0 0 0 3637596.2 0 0 906744.2 0 411.0338_68.3 C18013;C18014 33-Biflaviolin;38-Biflaviolin M+H;M+H Multiple NA;NA 411.0338 68.3 3;3 411.0475_49.4 11738081.6 18589492.3 9495875.8 10329940.3 11727463.5 11546545.9 9973903.5 10205626.5 11933324.2 14454849 8977363.1 11705215.4 8704124 9646374 11598336.3 7091285.2 7137021.8 12428221.9 5780519.3 9914429.3 13941141.4 13498360 10007448.1 5950466.9 7172288.6 9316954.1 9980314.2 8180704.5 13565209.9 9526873.7 13196199.4 11709576.4 11218419.6 8046392.8 20266777.6 3534105.2 7463414.8 4757966.6 9022912 11112387.7 3838414.4 15265792.6 9761733.1 7677161.9 6166364.9 6164919.7 5492654.8 5718648.9 7116747.9 6613500.1 23428621 22487992.4 10327168.2 9871831.8 8685765.4 6942015.5 14678105.4 10264391.9 7797432.7 16696538.6 11310618.3 12267813.7 9068406.4 5633539.6 18656633.5 16206761.4 18074254 9315196.9 10076292 19138866.4 11294880 6231489.3 11868346.3 12491017.6 8363804.6 0 4510349.6 10432484 12158644.4 9054762.5 8497876.9 11761575.6 7429579 4316493.2 6851661.1 6836250.3 5589003 5190354.1 15827878.1 5504682 10002364.3 7217205.4 12001968.1 5433460 8534916.5 13386445.3 8777106.3 7872302.6 8492546.9 12873655.3 14147495.9 7923853.2 9574453.9 8066979.5 13104382.2 5584090.1 12082150.4 14162658.8 6767581.1 17437534.7 10929781.5 7381399.8 16371542.2 8096415.5 10948215.1 7605501.5 7536671.8 7346211.5 8110676.3 6088396.7 11061916.6 12005330.3 9464780.6 8773738.8 8965259.7 8484833.8 26840819.4 11573060.1 5577676.3 10955622 8589322.8 8796972.4 13398295.9 8412104.2 5959711 3421192.6 5741028.4 0 5518597.4 6670005.5 10009211.3 8870633.6 13220891.5 5347844.2 7407521.2 15373406 12580340.2 13865255.3 17911320.2 20204084.6 14192824.2 2732653.1 6820110.9 9270799.2 15287301.6 8516215.7 7150171.1 9676685.9 9003060.4 9536831.8 15304770.7 14453620.3 4528568.4 7387656.3 9014047.8 12765069.3 7282243.9 9909778 9352828.9 6353934.2 6372523.4 7019837 12384280.3 11688049.9 5378360.9 5213634.5 7564977.7 15767582.8 13323937.4 12183479.1 13002035.6 7654087.9 5498410.4 6898253 13123276.1 14753843.2 8885732.5 7854649.7 6899660.6 9903825 6413670.4 7984662.5 7767893.4 10602711.6 13641126.6 6477633.8 15180617.5 16417237.3 22348851.7 22454650.4 8387110.8 7881532.8 7424573 7562198 10153451.7 6993759.7 14948212.3 10468954.1 13657728.2 8450748.4 5578733.4 8512650.7 16500190 16307771.5 15016182.8 17647307.9 9731550.3 3998875.7 8121935.3 8434661.9 7580720.1 12367782.2 15918727.1 11231453.5 12655977.4 13608251.2 7370606.5 8540885.4 5856942.4 11345126.1 0 9798991.1 4352176.7 6192327.9 0 7818123.9 4522126.1 11118893.5 8268080.8 9005906.9 15771826.1 14698317.4 4879190.7 7606658.6 6702752 14536247.2 4315191.3 411.0475_49.4 C00570;C08413;C10512;C12258;C12367;C17167 CDP-ethanolamine;Cytidine diphosphate ethanolamine;Glucolepidiin;Ethyl glucosinolate;Pachyrrhizone;Arnottin II;Tetracenomycin F1;Eudistomin C M+H-2H2O;M+ACN+Na;M+2Na-H;M+2Na-H;M+2Na-H;M+ACN+H Multiple InChIKey=WVIMUEUQJFPNDK-PEBGCTIMSA-N;NA;NA;NA;NA;NA 411.0475 49.4 4;4;4;4;4;4 411.1288_58.5 9443285.3 18598038.9 13987334.9 14796971.5 14317208.5 10371405.4 3949374.5 11003750.1 12370482.5 6188826.9 9715266.8 11592560.1 10438692.3 9622338 8914930.8 1969880.4 8003542.8 11167975.9 11885099.5 12982479.7 7455122.6 8775413.8 5303623.8 1624474.2 9533450.9 8141704.7 8179279.8 4536007.7 4983450.2 8721905.6 9780131.7 7661435.5 3210651.6 6012995.5 9591811.4 2167107.9 6365496.6 3612537.3 12153145.3 8320801.6 9118617.8 7945003.6 13442478 8727700.3 9290756.8 5404920.7 10395474.9 10155984.5 10545750.3 10998692.3 49922488.5 35106328 16603606.5 18030410.8 7179343.4 6734330.9 7180041 8569105.2 2523585.2 4208819.1 13338279.6 9747434.5 4165668.7 11075106.6 9517963.2 16679200.1 4547998.9 2848335.9 4267729.7 5801925.4 14389516.3 7646648.8 10710178 4886429.3 16864197.3 18226994.4 10303111.9 3498366.6 10122770.1 5300191.6 5559943.9 3067948.9 7308243.2 3954830.5 16415130.4 4942268.9 14627852.9 2768146.1 11138072.5 5109058.5 2124965.1 4885027.1 12573189.8 2286011.2 5888640.9 5099487.3 8298713.3 15441790.9 15350189.2 28028297.8 28958642.5 14094707.1 13757448.7 3923986.1 7516989.4 6116890.7 9432698.2 12650797.1 4718070.8 7280772.7 3503767.3 9901634.9 4876481.6 5129584.5 12367950.3 7816934.8 9198840.1 2553293.4 9628575.3 5095291.7 3121071 9377738.5 9939021.8 15457904.6 18139502.8 17335410.7 8263961.7 5606164.5 8659042.8 5019964.1 9648377.2 6711672.3 7712820.3 13606464.6 7047233.7 2312977.4 2693310.9 8055714.9 3031702.7 6933648.5 6430039.8 11834762.2 6035980.2 5022011.5 8395827.8 7138845.1 17912922.5 17490400.5 38907395.3 31362741.4 16073138.2 12611428.8 7331520.5 1903572.9 3192374.5 0 5251020.1 2555472.6 12386108.7 7372862.1 8930319.3 8887568.3 3523641.6 5394966.7 2569160 8749504.3 6765038.8 7813296.5 826108.1 1141470.4 3565557.3 5571250.5 2709135.8 14526780.5 12311645.2 12551114.7 6637065.5 1762987.4 11537336.3 5516776.4 15680374.5 7423676.7 2793276.6 9981987.5 11208146.4 6836792.3 12070412.5 9471968.5 6738221.8 10438467.6 10223456.9 10383189 20644985.7 16553608.2 23824172.2 2630029.4 18963255.9 17768075.9 23426380.3 33518620.6 18665519 18004024.8 13600341.7 1145210.3 3172132.7 14572125.1 4658920.7 3238493.3 3907397.7 6583199.2 7143428.7 3734126.6 7043088.5 8979068.2 7417838.3 7677031.4 11395355 9559791.1 8891829.5 5502677.8 9743255.4 6659925.1 20138910.5 20592989.6 6564657.9 6373669.9 7515205.8 3334173 3982824.1 6343976 8141527.6 16790135.3 5772566.9 6080708.6 3754299.8 8843104.9 6284591.7 3271174.2 6109439.7 7128456 3643405.2 9087977.4 8214458.3 16552495.5 16553058.9 28438639.3 6140945.9 411.1288_58.5 C01852;C04541;C09034;C09781;C09802;C18890;C19065 Secologanin;(-)-Secologanin;N5-Dinitrophenyl-L-ornithine methyl ester;Apodine;Geniposide;Verbenalin;Cornin (glycoside);Pyriminobac;Profluralin M+Na;M+Na;M+2Na-H;M+Na;M+Na;M+ACN+Na;M+ACN+Na Multiple NA;NA;NA;NA;NA;NA;NA 411.1288 58.5 4;4;4;4;4;4;4 411.1931_45.6 0 0 0 0 0 5470630 4500309.1 0 0 0 0 0 2917716.5 4538451.3 0 0 0 7054898.4 1426528.8 0 0 4371502.2 0 0 0 0 0 0 0 0 0 0 0 0 2572115.8 0 3069507.6 0 2834350.1 846758.1 0 0 0 0 0 0 0 1748563.4 703450.6 0 0 0 0 0 0 0 355492.2 3692992.4 5081654.6 0 5801762.4 1643520.9 0 364818.3 5174793.3 922619.9 0 3277332.5 1317814.2 3133381.6 1924028.1 0 0 0 0 0 0 0 4263878.9 3297077.1 0 0 0 0 0 5995903.6 0 0 1788301.6 0 4015590.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2459703 2653573.8 4223679.7 0 2514441 0 0 5318772.5 1390027.6 0 0 3252911.8 8592134.6 1331391.2 3153518.3 1419898.6 3842027.3 1647156.1 0 0 0 2119152 5511447.8 0 0 1489702.8 0 1531636 0 0 0 4149466.4 0 4031923 889720.3 1199224.4 0 0 0 0 0 0 0 0 4241978.1 0 0 0 1678783.4 0 2608053.4 0 3771287.6 824716.1 1822069.9 2163498.3 2498124.9 0 0 3640139.2 6379627.2 0 0 216342.7 1053545.8 0 3497468.6 5662137.8 0 0 1616987.6 0 2730037.6 0 0 0 829396.5 0 0 2506278.4 1259391.3 5128474.7 0 4744554.3 1963551 0 0 0 4047878.6 0 0 0 0 0 0 0 0 0 0 0 2398830 0 1582974 0 0 0 0 0 1444630.9 0 0 0 0 0 0 0 0 0 1665403 0 0 0 0 0 3880747.2 0 0 5652105.2 0 0 0 0 0 0 0 0 2480473 0 0 0 0 0 411.1931_45.6 C08093;C11073 Oseltamivir phosphate;Benfuracarb M+H;M+H Multiple NA;NA 411.1931 45.6 3;3 411.2505_27.6 2107073.9 0 0 0 6445016.3 3037889.9 2841059.3 4896045.1 3301304.1 3402746.8 7265922.2 3830964.9 2626526.7 3631454.9 5152887.4 3150969.4 2826605.9 1566373 0 3774108.2 4580158.4 4231773 2559902.1 2907358.1 2952649.9 0 0 4060531.4 3894673 6880806.7 3783577.7 2434219.9 0 4354466.3 0 0 3335982 4173122.9 4677482.2 3523510.7 0 3549601.1 3396204.5 3158218.7 2548267.7 0 2658429.2 2928522.5 0 0 0 0 0 0 1853706.4 1958436.7 4712169.3 5637914.3 3430246.2 3076483.5 1585007.5 1834122 3598361.8 3917256.3 2996609.9 5680019.6 2637353.4 3958339.9 5816457.6 4745385.1 1667368.3 4378691 3294539.8 3223052.4 0 0 0 3731628.7 3497468.5 4681013.8 3296323.2 3127677.9 3045475.1 5372700.5 2886553.4 0 0 3255178.7 4029870.7 3918522.7 2984980.8 3699999.4 3405210.6 2360951.8 1978619.7 3516621.2 4474804.4 0 0 0 0 0 0 3903985.1 3080484.6 4970967.4 3023218.5 3795493.6 3172684.4 0 3300913.8 3168521.7 5769431.8 0 2394376.4 3512001.2 0 1653202 2601949.8 3868841.7 3805303.7 0 5666797.1 0 2691074.3 3489616.4 0 4919855.3 3390312.7 4862974.1 2740418.7 0 0 0 4337395.7 2958620 6328671.3 645880.7 1453043.5 2878813.6 2356961.1 3499887.6 3694902.8 0 5233924.5 2892193.3 0 0 0 0 0 0 2643873.9 3380577.2 5120397.8 2534370.3 4403082.7 3742877 3959745.6 3298350.8 3351573.5 4263846.1 2434945.7 3783047.4 3224110.7 0 5168315 4330552 2582697.7 3259101 3892669.2 3936319 3284781.1 0 0 2341631.5 2743957.6 2674457 3984546.8 3654282.8 0 1824744.1 3605754.4 4455265 2687728 2725670 3523479.5 3614532 5659997.3 8130962.5 2287185.4 2908397.4 2785950.9 3561372.9 4290875.5 6444380.9 0 0 0 0 0 0 8371785.9 0 0 3657835.8 0 3243316.1 0 2091742.5 4158528.1 3394453 0 3652560.3 2489432.7 3585434.4 0 3431748 3625557.4 5995411.5 2650322.1 3728475 0 0 1271869.2 0 4350451 3700336.4 3808149.1 2820852.9 3004801.2 3219187.7 2830416.7 2310542.8 0 3406348.1 3050080.6 0 0 3198839.3 3363296.1 3231952.5 0 0 0 0 0 411.2505_27.6 C04036 1-Palmitoylglycerol 3-phosphate;1-Hexadecanoyl-sn-glycero-3-phosphate M+H Unique NA 411.2505 27.6 3 411.2628_110.5 2652102.7 2963003.4 2698243 1841001.7 4242601.4 686139.1 1251831.2 2693579.6 2579602.6 3527470.2 1471990.6 1855434.5 3705156.8 3017288 4699325.3 3860097.7 3995694.7 5290304.3 0 3615322.7 4678522.3 0 1665580.2 2441133.6 3612173.3 4727680.1 3368963.9 0 1972330.9 856533.4 2016694.2 3276561.7 2951058.1 3428089.6 2399275.1 2281726.3 1071173.8 2630966.3 3038510.9 2940916.7 2743712.7 4067944.4 3485800.5 5840462.2 4648843 5550763.9 6636693.6 2557206.7 1306211.7 2835183.6 5247837 4238965.1 4894864.8 2210896.1 5091772.2 4121109.7 3859453 3165115.3 433929.8 1727856.9 2767376 2441018.8 2677716.6 2884368.9 4970129.7 4729952.1 4195573.5 2159029.4 3330770.2 2597919.2 833526.5 3406470.6 353219.1 1094983.5 1500239.7 1094511.4 0 2349790.6 1300013.8 870423.8 2839487.4 2920506.5 3102160.5 4654886.1 3060363.4 4856959.4 3100226.3 1867385.8 40610.6 1791132.6 2076654.2 2002743.3 5729640.1 1539794.6 4599508.4 4000414.3 3846451.5 4871596.3 4834146.4 4869848.5 4840777.2 4938198.9 5125312.1 2930595.3 2183519.8 1382113.4 2081501.1 4335969.9 840180.3 2521607.4 2269439.1 5531811.7 3113790.6 3089254.2 1763714.6 2080785 1958092.3 830212.2 1748628.6 2016222.3 2680489.2 1809636 2668716 5589899.1 4082421.2 2097110.4 1840637.5 751590.9 3647631.6 4929596.3 2092088.5 4200280.1 1483264 4104983 761819.2 2610807.6 3435899.3 6750670.4 1113477.5 2165729.9 2821393.5 2019648.8 1700059.1 3056694.9 4287008.7 3695481.1 1128038.9 4997717.2 5816123.2 3654388.4 2579274.6 532545.2 0 2435472 1526135.3 1261753.8 1979045.5 1474761.3 2204326.2 4290884.8 965915.1 3039309.2 1422354.9 1777027.3 2946984 1232908.8 1000605.4 6515991.8 5124643.7 1385862 4223540.5 2754559.1 4444134.7 5006989.1 6581145 2573404.4 1811680.5 1643623.3 3461170.4 3730002.8 0 3380202.4 4541791.2 2636385.8 3072354.1 2299635.5 2573048.7 1000058.8 4958909.4 2747306.3 1256413.6 2914118.2 1878390.7 743189.5 1971201.1 3727587.2 5324433.8 4812775.2 3719726.8 3588979.7 3184586.1 1322221.4 3323903.8 964161.6 0 2623125.1 2179914.5 2874548.8 2074704.1 0 4048981 3615161.4 897339.1 2046210.9 2328021.9 1605602.1 2596884.8 1722238.4 2456173.4 1715512.2 3000564.4 3603266.2 5472583.1 1729280.4 6713961.5 3601794.6 0 3348098.3 3100627.2 3755135.9 2161713.3 3876597.8 4152222.8 4282064.3 1070739 1112579.8 2443252.9 4254340.3 815686.4 826686.4 4187661.2 1177778.7 3076363.7 6327068.8 3116512.7 6946858.2 1776663.5 411.2628_110.5 C03887;C04379;C07594;C14681;C14926;C15130;C15160;C15162;C15187;C15254;C15303;C15443 Oxidized Cypridina luciferin;911alpha-Epoxypregn-4-ene-320-dione;Pyrethrin I;16-alpha17-Epoxypregn-4-ene-320-dione;16alpha17alpha-Epoxyprogesterone;3-Hydroxy-2-(4-morpholinylmethyl)estra-135(10)-trien-17-one;2-Morpholinomethylestrone;6beta19-Epoxypregn-4-ene-320-dione;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;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+NH4;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+ACN+H;M+2ACN+H;M+NH4;M+NH4;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 411.2628 110.5 4;4;4;4;4;4;4;4;4;4;4;4 411.2864_98.8 0 0 1276715.7 985616.7 957566.5 0 0 0 0 0 0 0 709805 0 765495.6 0 1072799.7 0 0 0 0 0 0 0 0 1838127.6 1737448.7 0 0 0 0 0 469824 1209582.5 1359883.6 410890.6 0 0 937706.6 0 774142.6 0 0 0 877804.6 0 0 0 0 0 1808935.5 1993004.2 0 0 0 0 872482.6 0 0 703797.6 746662.4 0 1157012.4 0 0 0 0 0 0 0 0 0 0 570048.3 1691286 1741353 0 864299.4 0 0 765909.4 0 0 1444268 0 0 0 0 0 0 0 0 0 0 1349383.6 1112123.7 0 0 1433265.1 1523543.6 788302.8 0 1768678.1 0 0 0 837839 0 0 0 0 0 0 983883.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 992253.1 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 736490 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 792176.9 0 0 0 616450.6 0 1108168.7 1525403.3 0 0 0 0 0 0 0 0 0 0 1011913.3 1368613.4 0 411.2864_98.8 C14486 Norethindrone enanthate;Norethisterone enanthate;17alpha-Ethynyl-17beta-heptanoyloxy-4-estren-3-one M+H Unique NA 411.2864 98.8 3 411.3294_27.5 5956200 0 0 0 0 8190564.9 0 6702337.3 0 0 0 10194173 0 0 0 0 0 0 4671545.4 0 0 0 0 10601401.5 0 0 0 0 0 2473528.4 0 7298928 0 0 0 0 9433063.8 0 0 2540390.7 0 8396184.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9191009.8 0 9028894.1 0 0 0 0 0 4017912.4 0 0 9011498.2 8403823.5 0 3998996 0 0 9073889.3 0 0 0 0 4939270.2 0 0 4690698.4 0 0 0 15123738.8 0 9654567.9 0 8901321.1 0 0 4530062.3 0 0 0 0 1955945.8 0 0 5822186.9 0 9019228.6 7218880.6 0 0 6161349.5 0 11697156.2 0 0 0 0 0 0 0 6866966.7 6067440.7 0 0 0 0 0 0 0 0 6212988.7 0 0 0 13478548.5 0 3351965.8 10606047.5 0 5260528.3 0 0 0 6587166 0 0 0 0 0 0 0 0 0 0 5820137.7 0 3555408.2 6661483.9 8347788.3 3786132.4 0 0 6657016.1 0 0 6550162.9 0 0 0 4338902.9 11521624.1 0 0 0 0 0 0 0 0 0 0 2914212.6 0 0 0 10451289 9165441.3 0 0 0 0 0 8329889.3 0 10772719.8 0 0 0 0 0 3092986.5 0 0 0 0 3603033.6 0 13868245.1 5356915.7 0 4834296.1 8561104.2 8213862.6 9673274.3 0 0 0 3907696.5 7540582.3 0 4824416.7 0 9409063.2 0 0 0 12152217.2 0 0 0 0 8976904.6 0 0 0 0 0 0 11659356.7 0 0 6959474.5 0 0 0 0 0 6503097.3 411.3294_27.5 C14154;C14155;C20738 beta-Tocotrienol;gamma-Tocotrienol;6-Geranylgeranyl-23-dimethylbenzene-14-diol M+H;M+H;M+H Multiple InChIKey=FGYKUFVNYVMTAM-NTZRDTQNSA-N;InChIKey=OTXNTMVVOOBZCV-WAZJVIJMSA-N;NA 411.3294 27.5 3;3;3 411.3465_26.4 0 0 0 0 2657356.8 0 4631090.6 0 0 5457118.9 3352967.6 0 4263413.3 2832611.2 4854969 5650277 3002802.3 3737973 0 3287280.6 4636723.7 4960297.4 3662947.6 0 4385001.1 0 0 6630341.9 0 2905281.3 4778093.3 0 0 3738972.1 3489995.4 0 0 3246352.1 5805804.7 5849848 0 0 3428224.9 5040917.9 9767459.5 2381874.6 4553569.4 6125581 0 0 0 8567685.5 0 0 5862358.6 2355246.7 5934652.3 6011149.9 1980550.5 0 4236449.3 0 3495528.7 5514921 4099211.2 0 0 2889005.6 0 3602011.8 0 0 4268267 4507989.9 0 0 0 3422662.1 5296980.2 7692067.2 2756233.3 0 3806449.1 0 4185175.4 0 0 3561474.6 0 2750856.1 0 3904254 0 4592666 4203333.3 0 5383864.7 0 0 0 0 0 0 4855938.1 8712302.6 0 0 2942394.6 4807016 0 0 0 0 4686239.2 0 4501152.3 0 2923402.1 3317568 0 0 3861283.5 4355623.9 0 4406255.9 5124249 3340495.8 3167043.3 4695386.5 0 2920666.7 7525457.4 0 0 4953520.7 6128640.2 0 0 4831568.6 0 2035823 5363540.9 0 3185947.7 4363998.9 5369692.5 0 0 0 0 0 0 2585790.3 0 4399496.6 3891321.6 4435012.7 0 0 5263658.9 3299085.8 4064378.5 3297418.2 5909779.7 0 7045967.2 1294928.2 4112155.5 5265707.8 0 4315008.5 5826256.3 2296168.9 0 0 4143483.1 0 4409590.2 6149109.1 0 8462539.7 5067484.6 3956540.2 5627635.3 0 0 4111996 4631146.4 2674344.9 7025383.2 4773538.9 0 0 0 5955468.3 4178460.7 0 0 0 0 0 0 0 7052665.1 3583637.1 0 0 0 6175564.9 2291157.8 0 7852496.5 0 3035990.7 0 3323559 0 0 2934547.6 5529913.2 0 0 0 0 5570763.3 0 0 0 4686917.5 6785903 0 0 4287436 0 0 4908564.4 4716376.8 0 3711095.4 3083956.2 0 3991949.8 2800358.8 0 0 0 0 411.3465_26.4 C18371 Stearyltrimethylammonium chloride;1-Octadecanaminium NNN-trimethyl- chloride M+ACN+Na Unique NA 411.3465 26.4 4 411.383_26 0 0 0 0 3979739.6 9100355.5 1527565.7 0 8160129.4 14952180.4 3768769.5 7332614.3 0 0 2177603.4 3985791.3 0 6356797.4 6428434.7 5028627.9 8752173.4 0 1156980 0 3069014.6 0 0 0 0 1871501.9 0 1911098.3 5471218.4 5668345.7 887316.1 6298580.7 0 3397048.4 8918549.6 0 3527019.2 4460266.7 10431696.2 0 7954185.9 9606574.7 4817136.1 8410167.8 0 0 0 0 0 0 0 1958021 0 0 2363145 9521247.2 0 0 0 0 0 13737464.1 0 2889469.1 9251053.4 3787807.7 4310651.3 0 6057331.4 0 0 0 0 4928400.2 4389512.6 0 0 0 0 6077854.8 1782193.2 0 0 0 0 2835023.7 0 2502029.8 0 0 6052621.1 6534646.5 8058424.6 0 0 0 0 0 0 0 0 0 0 1279520.2 4562195 3543737.5 2832119.6 0 6197425.1 0 9155632 0 6710644.7 3734251.2 2687549.9 11349334.1 0 7098129.9 5210894.2 0 5493351 0 0 3204784.1 4071716.2 0 2462127.9 8162038.5 0 4336919.9 0 0 0 0 10199013.5 8008770 5547694.8 0 0 0 6566854.9 0 0 0 0 0 0 0 3277659 0 0 0 3284280.4 0 0 6258020.8 4232520.1 0 3902747 4567116 0 5966061.8 4431932.9 0 12380339.8 0 4352273.4 5359721.3 2766818.5 0 0 0 6842021.8 0 0 6472450.2 17524090.6 3539402.7 0 0 0 0 0 0 0 0 0 0 5841274.8 0 3981443.8 0 0 0 0 0 0 0 4999049.7 15892220.4 3831644.7 0 0 0 0 0 0 0 5769874.3 0 4419186.4 2847513.4 5692412.8 0 2754538.2 4938759.1 5796357.6 4314523.8 0 0 15107029.3 0 3902199.3 0 0 7143223 0 0 0 4200958.4 0 0 3657144.4 0 0 6373083.9 0 3600691.4 3773853.7 0 0 0 0 411.383_26 - - - - - 411.383 26 4 411.7688_112.7 2366210.9 4743845.8 7987055.4 7080150.5 3969748.7 976447.2 3374762.3 4238274.8 4136046.4 487256.7 3525270.8 1469440.5 964138.2 3475398.2 3842072.1 2713941.2 2371088.2 4337383.1 3383489.4 3921706.9 4952316.6 1314053 2506343.3 3461524.2 2884153.6 7573598.5 7904121.6 3071244.2 3930235.9 5072638 4927202.7 2473275.7 2988667.5 5754307.1 2416511.7 3788414.6 2031739.1 277593.6 4785244.1 1484985.9 1952658.2 1447521 4780891.7 3076650.6 1977084.4 3103550.1 3525721.2 5002881.7 6826888.7 7511766.6 7280904.4 7397971.5 11340734.6 4453347.9 4726466.4 1482155.5 2245026.3 2332199.7 3978849.1 119127.1 2964598.7 2446078 5295212.5 4089452.9 4015011.2 3268579.1 2940659.1 4238535.1 5422490.1 1760672.6 2699027.3 4668947.8 4055984.6 4129948.9 1429006.8 5627582.5 2487555.4 2025285.1 4765445.6 2746682.5 4021785.3 3431777.7 3829192 4962518.4 3513309.5 3729291.5 4286380.4 1711494.6 214035.9 1718659.3 3731068.1 3334306.8 4322476.6 1237284 5663850.6 4449504.6 3183462.1 5212012.6 5370306.3 8736505.4 7002174.1 2576644.1 1482007.2 3225935.7 3075978 4207858.6 3802236.9 3263911 2213270.9 5002397.3 3634844.1 1866284.8 2150495 2084644.4 1700314 2116926 3962495.8 2611980.1 2033937.9 1822740.8 1218614.9 2439395.8 4007771.8 6900171 3981697.1 3012868.4 3362838.9 3186460 3116118.7 3500463.1 2709865.7 2165568.9 5981304.2 2383361.3 3316609.9 2305146.9 5591992.9 3379416.7 3367154.1 4767173.5 2211854 2543495.9 3974807.1 4323884.2 3978966.4 5646148.7 10284092.7 11316297.4 5920763.8 8284485.7 6560934.5 5740482.5 3187757 2321213 3257289.1 1676386.3 2486664.2 1965632.4 3953669.3 3910401.8 1737759.2 3281447.9 878174 2593269.6 2162110.9 6957430.3 2292885.7 7624176.3 3060190.3 5429012.7 6107467.5 5389457 4151493.9 4766426 4606752 1638856.4 5623862.3 4848142.9 1427038.1 3203023.2 1567920.1 3416218.3 4010367.4 1113851 4892888.5 1035146.1 5801692.2 3468308.5 1996706 1436985.1 3876985.7 367332.5 3101339.8 4855837.6 1921959.3 3085167.3 4940358.8 2789581.4 0 6799489.3 1857628.9 1516357.3 1878420.8 400476.5 5139445.6 739556.1 5288352 4245639.1 1106505.5 274603.1 3580989.7 5945129.3 2824941.7 5170015.3 6928477.2 1458723 4833057.7 2237978.7 1014411.5 3296486.4 5421422.3 868897.9 4826352.2 3748536.5 4089482.7 2756107.1 5602962.2 4956184.8 3550457 1827323.3 3031890.6 5615019.5 443342.4 4302870.2 5073134.2 3573906.9 3729920.5 8540438.5 4342864.6 1807117.3 4345473.5 4867001.8 6055768.9 5246534.7 4789363.8 1905637.9 4180051.6 411.7688_112.7 - - - - - 411.7688 112.7 4 411.8544_51.4 0 0 0 0 3318069.1 2035714.9 2359944.7 3370507.6 3573018.6 5753307.8 2260836.3 1522850.2 2280438.8 2329236.9 3045169.6 2503703 3556690.7 5704374.1 3652432 1709313.5 3980260.5 2761974.9 1660247.6 3102633.8 3088077.5 0 0 0 2213346.6 2005054.9 2492654.6 4402276.3 3511624.2 3146816.3 1546883.2 2485518 2681820.2 2598985.1 3826673.5 3851614.1 0 3753579.3 3658744.5 4174767 4214532.7 4095712.4 2031779.4 3980575.8 0 0 0 0 0 0 3459885.2 3173606.9 2847455.1 3206919.5 3204010.9 2722253.8 3751477.9 4323413.7 3178721.2 3186572.9 4403709.7 3662156.1 2785788.3 2502182.8 3856969.8 5121822.2 4565426.3 5075844.9 2372327.9 3256108.9 0 0 4837552.4 3468533.5 2254349.9 3885896.8 2055594.4 3418237.5 6092955.1 2670672.6 3045647.1 1875873.2 1356896.9 3502737 3762758.4 1116216.2 3865335.8 1344740.3 3680285.8 2300798.5 2265124 2344657.1 3227312.7 0 0 0 0 0 0 2056991.3 3288233.6 2436835.4 3956177.9 3350464.4 2193151 4747119.2 3678564.7 4134095.5 3638465.3 2837803.3 4490523.9 2785431.3 3043053.1 3591073.4 4413984.6 2018990.6 3302638.3 3121033.3 3732684.4 0 4297694.3 3709128.9 5341472 2916990.6 5300108.7 4896121.7 1482318.4 2482546.6 4680729.5 3065212.7 2404680.4 3132767.8 4305163.7 0 969017.8 0 2507584.8 2213690.4 2715181.3 3005619.5 2526716.3 5248911.7 0 0 0 1259375.7 3408494.5 0 2065629.6 3896814.5 4687924.3 3484896.3 2636092.9 2961287.1 3335434.9 4577447.6 4151375.9 2614357.1 2643491.3 1970972.7 4241520 4088108.3 2486796 4666494.7 2887098.3 1762836.8 3155009.6 2250403.3 2609855.1 0 0 0 2194856.8 1741024.4 5200622.7 2665503.1 4234829.6 3867462.1 1769263 2628883.8 4502540.8 3127691.7 4724750 3770696.8 5430569.4 2579687.5 2850784.3 4424337.6 3047269.3 4112240.8 4539882.1 3105903.1 0 0 0 0 0 0 3504602.8 4289543.2 2699980.4 1794744.8 3314677.8 4792628.4 1027622.5 0 3132085.3 3338983.1 2271772.7 1514367.4 3357250.8 3053846.9 1706336 1908019.9 3845572 3498939.1 2495035.1 4522330 0 0 3674473.6 4647035.7 3431263.5 4173238.3 2798573.2 5805188.5 2079938.6 4052004.8 4200069.3 0 0 2007310 2441453 4198643.8 2264981.9 4367839.9 3224990.2 3320991.4 2750756.6 0 0 0 3124729.7 411.8544_51.4 C14185 Heptachlor;Heptachlorane M+ACN+H Unique NA 411.8544 51.4 4 411.893_38.6 0 1163488.3 3281370.7 2837738 1430343 476672.2 496169.4 502964.4 510486.5 2010630.3 0 1693922.7 897106 1303689.3 721649.6 0 489928.2 2894297.2 1608141.5 1652834.6 0 1483830 919415.7 495274.9 0 3046868 4298930 4227598.3 3238930.1 1952237.6 1966446.6 1381613 0 0 3613556.5 0 1307233.1 485509.1 527929 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 91421.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1754941.4 2355961.5 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 326781.8 2133986.5 0 0 1335331.6 0 0 0 268173.3 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 2964029.2 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 119580.3 0 0 1816476.6 0 0 0 2739838.7 2402552.2 1180836.7 0 2522146.7 0 0 0 0 0 0 0 0 0 0 0 0 0 859377.6 0 0 1703426.6 4679596.4 0 0 0 0 742242.9 0 1648853.9 0 0 0 0 0 411.893_38.6 - - - - - 411.893 38.6 4 411.9178_49.4 3443781.4 6850221.7 6021141.2 6248671.6 3722251.7 3431112.5 4504080.8 3235735.9 4200482.1 2402438.1 4238769.2 4038528 2958428.5 3265901.3 4563739.2 3529040.2 3168944.8 4530939.2 2640760.8 3126528.4 3633913.7 3079466.2 4090807.4 3352600.4 4387929.4 5209817.5 5315619.7 4296439.7 3044289.8 3714524.1 3625843.3 3731476 4762432.4 2749988.6 4508693.1 3001989.8 4569209.6 3252645 4720026.3 3272270.7 4831504.8 5258658.7 3941906.9 4008224.7 1698634.4 3058874.1 3994678.7 2611561.1 5307112.7 6400428.9 7655009.3 6671137.8 4761076.2 3077390.9 3757176.9 4887027.8 3649291.5 3940047.5 3687741.1 4043269.1 3429843.9 4983697.1 5045448.2 2769544.4 3095083.3 4705870 3950095.8 5204993.1 3721656 4665861.3 4118638.6 4294115.7 4924272.9 3762168.3 3579531.9 3614012.8 2372060.4 4567633.9 3909897.9 3748487.4 3084973.9 2522130.5 2253064.8 3046300.3 2862235.7 3693963.9 2980144.9 1947574.6 4501100.5 6339727.9 3317529.1 3615205.7 5249073.7 3078067.2 3850372.9 3254052 4955343 5969428.8 4921734.2 7838368.7 7273622.4 6450290.5 6262557 4465148.7 3626357 3710483.4 3222579.3 3902904.4 4240887.6 3283749.7 3935651.8 3097967 4353283.4 4024973.7 3556387.4 3372151.1 4858713.6 3418079.6 2831872.5 4491382.7 3301504.3 4137009.9 3625130 6728872.8 3510489 3011611.8 0 3667932.3 2804580.8 3599143.5 4042708.6 4274417 2894887.9 2805586.3 3538540.9 2330549.2 2485015.1 0 3811957.5 3743279.6 3753537.4 2671649.3 3643313.3 3074761.2 3255251.2 2858865.1 5267107.4 6309219.7 6422956.9 6747159.4 4543972 4706734.5 3801176.6 2875817.6 3872530.4 3805053.9 5210791.1 4088421.1 5429417.4 2662269.9 3500558 3234315.4 3843550.2 4740302.9 4020643.8 2689789.2 5367026 3425031.2 4764596.7 3768844.6 3199724.2 2797228.5 4493569.4 5293254.2 6828364.8 4017712.9 3498083.5 3166752.5 2178096.6 4078036 4823240.1 3638546.3 3845812.4 4010811 3277927 3375601.1 2487344.5 4042934.4 2325302.9 3767065.4 4063590.7 3901469.8 2339089 3176573.6 3558609 3279371.7 5510843.1 6357792.3 7143501 6313664.3 6253748.3 6063221.9 2782915 3436838.2 3014988.9 2851758.3 4423391 3729564.2 4296127.4 5268004.9 3511075.5 3538202.4 4654278.3 3391492.6 4463695.1 3683981.8 4646004.9 2093745.6 3374730.3 4385324.8 3735874.5 3985423.2 6871269.5 4788477.7 3525656.2 3264870.5 3347883.2 4276730.3 4587172.1 2902597 2297000 5151084.5 1771228 3836325.8 0 3556850.6 3292518.1 3269285 4600829.7 4040849.7 3894101.6 3905600.1 3241300.5 6447125 4965619.7 6636567.2 2870677.5 411.9178_49.4 - - - - - 411.9178 49.4 4 412.1058_100.2 2111518.6 606466.1 1064285.6 959343.4 2435601.5 849160 846293.4 658072.7 483196.8 0 698437 0 980208.5 423691.9 913086.8 661137 827767.3 0 0 823639.8 0 0 836004.4 877978.6 916169.3 528529.7 0 798360.4 1068475 962752.8 684865.8 0 0 0 1194892.4 499963.3 0 785778.7 0 756937.6 1161688.5 428607.6 2426506.1 1731615.6 1746391.2 1873609 2192706.5 1975022 0 0 2659481 3096491.7 0 0 615190 759655.7 1146356.8 775941.6 2306653 1298767.7 1152752.2 960915.5 2350507.8 879033.8 1353689.7 1740001.4 994965 964960.1 2729290.5 1648223.3 1348448 681175.4 1145571.4 2159752.8 0 0 921659.5 1849741.6 978212.2 1678436.8 982689.4 1996643.3 2648076.2 949780.9 825993.6 781241.6 744207.4 893418.3 845938.8 503053.3 985018.5 596382.1 402111.8 877127.9 960163.8 1016757.1 828796.7 0 415975.2 1229368.7 1372345.8 0 0 738295 1131758.1 870922 1066803.3 796301.7 1160087.5 1300615.7 1357717.2 1307040.3 1146303.8 1145779.2 1383932.6 4396517.3 852876.5 767644.7 789656.9 839444.4 946756 875805.2 827532.5 547357.1 1030817.8 911998 2263179.2 931551.6 791723.4 892402.8 783118.7 794933.4 999652.2 971154.6 809635.7 0 610532.8 0 668511.4 1363709.9 1074582.5 3008558.7 1039961 810565.6 999384.2 1258805.7 0 0 0 1699722.6 616585.3 0 0 0 1772311.5 0 889310.2 4913173.8 823407.1 1113242.1 1040901.7 1089247.1 841241.6 724319.5 804680.8 1493101.1 888741.1 1187993 0 1110781.2 1459214.4 1245888.9 0 0 0 868071.6 1194188 917164.9 1042475.7 1442992.9 1333019.3 1112604 912896.2 1066201.8 952761.7 931021.9 1105967.3 711347.9 1312652.8 1204265 923880.1 1120168.6 0 823933.6 843235.5 793803.7 1154785.6 685356.7 871129.8 1097111.4 2061018.9 1332317.9 1158148.3 889900 1594258.6 1787553.3 1834331.2 1240160.2 1278682.7 1244836.7 1525364.5 1608675.7 656012.2 1541523.2 1513625.7 1912363.5 1650549.9 0 923532.8 1127392.2 1432089.8 1657858.5 0 0 1966840.5 1498100 1434129.7 1464750.9 839842.7 1379586.9 0 347534.9 581019 869922.5 0 581046 727692.2 1236094.7 711752.5 833375 277531.3 429990.2 741283.7 0 0 45944.7 723630.3 412.1058_100.2 C02273;C04354;C10877;C12369;C12375;C18549 Digalacturonate;Digalacturonic acid;12-beta-D-Glucuronosyl-D-glucuronate;(1-2)-beta-D-Glucuronosyl-D-glucuronate;Prostalidin A;Tetracenomycin B3;Tetracenomycin D3 methylester;Diflufenican M+ACN+H;M+ACN+H;M+NH4;M+NH4;M+NH4;M+NH4 Multiple InChIKey=IGSYEZFZPOZFNC-UHFFFAOYNA-N;NA;NA;NA;NA;NA 412.1058 100.2 4;4;4;4;4;4 412.2483_124.1 1135828.5 839376.3 696388.3 891672.2 1040274 940911.6 1009641.8 1724883.8 814556.6 1472389.7 1003970.1 1038451.5 1289294.2 1266603.9 1138227 1043443.7 1013084.7 1238513.8 892894.6 1026207.9 898923.6 687070.9 1197267.4 453862.1 495552.1 253632.2 1014131.9 1032706.6 980904.6 45355.5 981646.9 1423362.8 511171 1951124.1 1831681.1 979645.7 986425.2 980527.3 978955.2 626672.4 591297 768555.9 798485.8 1033546.2 1040874.1 912831.8 1136663.9 1053015.6 597251.5 661515.9 377376.2 651491.8 223684.8 1435407.1 503601.6 932559.5 771878.5 814096.5 883740.8 735746.8 750587.1 873264.4 733270.1 825394.6 963870.4 579158.3 876030.4 569690.9 1081867.1 611165.7 966467.1 786637.9 765780.5 1936088.4 504718.3 1575431.6 1051632.9 919490.3 933940.5 1178234.8 956985 890764.5 650105.9 1012074.7 1029070.6 945195 863995.3 778500.8 688987.7 1231759.1 1118892.3 1068011.4 980404.9 925937.8 1119028.5 2841667 1085364.1 715125.1 847763.6 454486.9 1223911.1 876163.8 1031049.4 555005.5 566827.3 830982.5 828784.6 1015827.5 1107247.5 975787.6 1527548.3 1202250.4 1130475.7 1064802.2 1062634.5 918531 783115.6 1029025.7 890352.5 859747.9 954690.5 1412472.4 778977.2 480934.2 649383.2 1130882.8 355151.7 855050.3 1587957.9 1199488.9 1163927.1 955727.1 760733.9 919797.9 1096566.3 863570.6 1418115.7 519616.7 769654 1634339.8 227274.3 351667.5 1674738.9 1628181.2 560008.9 739318.9 1030083.5 1189828.9 0 1790031.5 405302 693349.1 1264404 979131.8 622170.3 456596.1 526968.4 691271.4 963580.7 1018176.3 778475.7 577526.5 549025.2 473594.6 536173.8 1085234.4 710366.9 1493831.5 665638.8 1189573 1902008.4 1059364.9 786129.9 895181.6 653876.2 1060251.8 1011935.3 809835.9 1253927.1 1106473.9 876541.7 1415432.7 1418476.5 1424816.9 2381142.4 1135635.8 1431266.9 1262754.6 1454955.5 914196.4 1454829.8 1128259.5 1275418.2 1402904.6 1063284.7 848033.9 672575.9 817961.8 1208336.4 723236.8 1304001.8 1655287 1582927.6 739970.9 1026498 806974.1 563571.3 1066662.7 1371072.7 1020318.1 718854.4 624847.1 773276.6 1304732.9 894172.9 707241.2 1389421.9 1012247.4 1070979 1156629.1 561136.4 540417.4 1584457.2 648125.5 319469.4 561746.1 1099817.4 1819398.5 1417582.9 1336250.6 682885 910724.1 2297172.1 1513659.7 801645 1395302.8 705176.9 1061313.7 1087117.6 858586.1 796388.8 490859.4 1007094 1116729.7 599301 709675.7 1217711.2 412.2483_124.1 C11793 Etorphine M+H Unique NA 412.2483 124.1 3 412.2697_29 117217.6 5332846.9 1659514.4 2521259 187476.1 169793.6 2084591.4 183584.7 121399.2 0 8951555.7 370561.2 384283.8 119743.1 120787 671008.3 1366291.4 260129.2 2148805.8 158409.3 150070.1 174201.9 164414.6 2614325.8 192822.5 3076768.9 1933155.1 2911784.7 158515.2 9220523.3 2206611.4 180175.6 3705099.1 119630.3 184656.9 3341037.6 2223772.1 115335.5 0 159741.5 266388.3 164638.9 139967.8 265477 179457.1 195981.7 682858.4 150944 1855079.9 1893175.6 4559333.2 6525937.1 1984999.2 6041886.7 0 35397.8 221705 250301 276604.4 73448.3 71734.2 3460880.4 43643.4 0 69254.9 45992.2 71985.9 0 54797.6 0 3334701.4 0 0 89333.4 2566376 2558822.3 38771.4 61550.7 373643.7 48032.2 7221795.5 0 375007.9 1224470.2 1794759.5 109802.3 7267.2 139834.4 672745.1 608090 1492432.7 4821677.3 537357.2 0 1573345.8 0 3159.6 3325181.9 3647504.3 5613403.1 6721170.3 1796145.3 4051862.6 174181.1 524334.7 37089.2 0 617192.3 46427.5 221546.7 91024.7 285381 40399.9 41098.4 4230990.3 0 4092476.3 4647291.6 0 0 2008848.8 4818493.1 780758.7 6569288.3 18014.4 0 91427 484475.5 2921996.2 1161965.8 30388.7 2412775.3 70118.5 973422.1 250342.1 88789.9 286148.5 73641.6 0 69502.7 457356.1 0 609225.3 640312.1 38177.6 476996.7 382964.2 3502239 7233180.1 7029577.8 3013697.2 542111.5 0 5194750.5 2263898.4 0 138985.4 0 0 0 0 0 382044.2 1474695.2 3848762.9 440524.1 0 983522.6 2437764.4 2375675.6 475041.1 227999.2 0 4150255.4 2789723 4089219.6 1454013.4 26699.1 0 16803.1 788226.5 0 0 611584.4 145496.5 0 0 937408.9 0 0 0 646341.4 0 0 0 0 4645528.3 6195683.1 6630400.1 8734459.7 4720979.6 2806524.6 251782.9 1652684.3 190826.5 416811.7 219440.9 266850.5 106124.6 2349823 385540.7 245519.3 161020.5 144901.5 787973.1 286857.3 891265.1 126332.5 895771.1 73659.1 330171.5 1315075.8 3773574 1577825.7 1177917.5 36436.5 4962737.2 316090.9 0 136862.7 51048.6 183227.8 184400.8 1705868.4 220589.8 198886.5 55824.2 1956354.8 4333493.8 592806.9 112650.9 359616.7 296781.5 1334874.3 3646820.9 8466867 654334.1 412.2697_29 C05961;C05963;C19047 6-Keto-prostaglandin F1alpha;6-Keto-prostaglandin F1a;6-Keto-PGF1alpha;6-Keto-PGF1a;Thromboxane B2;TXB2;Isocarbamid M+ACN+H;M+ACN+H;2M+ACN+H Multiple InChIKey=KFGOFTHODYBSGM-ZUNNJUQCSA-N;InChIKey=XNRNNGPBEPRNAR-JQBLCGNGSA-N;NA 412.2697 29 4;4;4 412.2713_103.3 2671010.6 7531614.6 3921691.6 7119232 4171884.4 844652.3 1146798.1 3342267.7 2606376.5 0 2603732.2 2291013.2 2154924.2 1261711.9 897885.8 695791.6 1256478 2601022.1 2863536.1 1403498.5 1084490.3 1685616 1096390.1 2288253.9 2380428.7 1074533.9 6896295.8 2874345.7 1171999.4 1059258 1317086.4 1221023.7 960089.3 834217.6 2808949.8 2302171.2 728213.3 768232.7 3880971.3 820409.7 2276389.9 1083451.7 963329.9 935725.9 2690929.4 4311618.1 932390.4 1026708.3 3104172.6 5426261.3 1197837.8 212264.7 537953.8 33711.8 315644.5 1112594.3 2421893.8 376601.3 552971.2 381664 1984576.5 2088436.9 798630.7 2422846.9 971477.9 2266602.6 4064070.7 653118.7 2677288.8 403708.7 3309013.8 3945595.1 3146518.6 3661372.7 7269585.4 622516.3 2322719.7 556226.8 3074920.2 1812438 2461568.6 3874175.2 1929849 660090 2049904.4 2384698 2638406.7 4557361.1 2314310 1434675.1 4225231.9 2488986.4 3444654.9 533153.4 4459646.5 0 2454363.1 2471310.3 7233383 1100134.8 3742282.8 2821634.9 1328373.5 533125.6 4002232 797236 1473772 605557.7 2189154.1 1842506.6 1238360.6 994538.6 2320510.9 2122990.5 2298909.4 401783.1 1689793.5 2409098.8 1499311.8 1795211.1 1621071.3 3136205 895512.5 3093438.4 680764.4 855102.9 708677 606269.2 3630181.9 841688.3 2065641.2 2644157.5 1822915.2 4534900.8 1637547.7 2053377.5 3699335.2 2437526.6 2060161.1 1481777.5 1716369.4 915221.8 4533131.2 1225321.6 673159.5 4320808.8 9049383.4 4830311.7 7158561.1 370598 499442.2 247838.3 0 1385869.8 1774535.7 2812773.7 184523.3 189015.8 0 473846.3 934710.6 2613043.3 3735341.9 1208029.1 2864928.7 3907726.8 874801.7 2298816.5 2461294 1609263.5 1423035.9 1599308.6 1630921.3 4352990.9 3947469.9 4477344.5 2615833.6 5905958.6 0 719350.3 1871780.3 2966107.5 1896272.8 2113518 2800546.8 3990273.8 2453541.7 1897260.2 3389072.8 769734.1 3440470.5 960531.9 4344485.5 1750903.8 117471.8 1972081.8 8291570.6 4453003.5 2936616 6423438.2 2245469.4 3654885.6 0 1508885.7 3277360.5 3045829.5 1499614.5 1226835.3 2179872 1408511.3 3513691.5 4150327.2 1796749 129648.2 2553935 1585863.8 1681954.6 3180557.2 499 2775988.8 3175176 4310677 8100867.6 635625.3 4871581.5 4325847.9 3306650.2 1967382.1 111772.9 2333549.2 19634.1 233626.2 3092802.8 0 2128595.7 1578240.4 1502525.4 3642300.3 3327535.7 1824533 1447302.5 2134282.4 1530807.7 5203214.3 2045405.5 1825317.2 2152445.2 412.2713_103.3 C05961;C05963 6-Keto-prostaglandin F1alpha;6-Keto-prostaglandin F1a;6-Keto-PGF1alpha;6-Keto-PGF1a;Thromboxane B2;TXB2 M+ACN+H;M+ACN+H Multiple InChIKey=KFGOFTHODYBSGM-ZUNNJUQCSA-N;InChIKey=XNRNNGPBEPRNAR-JQBLCGNGSA-N 412.2713 103.3 4;4 412.3061_26.7 2771498.9 2677521.9 2118249.4 3468140.6 4342638.4 10713268.5 3902615.9 2664870.5 7061797.8 14175457.1 3537459.9 3882618.8 2059467 2564716.6 3918522 1874134.2 2537464.3 4683179.8 6419046.5 3462748.6 5036025.5 7689732.8 3058337.4 3874155.2 3564543.1 4105851.2 5774422 4102327.4 9968383.2 3142082 3560280.5 2754124.9 5042191.4 4543177.4 4027268 4442059.1 4185549.8 4052552.7 5086671.8 3548574.8 3930190 3572969 5052119 3813173.6 14988976.2 14090736.1 1906876.7 4600131.1 896225.2 0 1617914.3 196543.1 3836320.8 9313238.6 6852880.5 1928990.6 3354219.3 4658299.4 2359970.5 4588329.7 1593680.4 7861966.1 1913788.1 4905172.8 3990925.1 11517742.5 2375432.7 5815251.5 3133754.8 9168558.3 5586066.5 5126286.7 6718099.5 5059363.4 10962734.1 3651829.6 2601391.8 7005971.9 4725749.9 6472845.9 3528023.7 5771312 7269076.5 3000378.1 6832117.4 2084916.1 6674348.3 3033279.8 6327225.3 4426430.9 2962257.4 2961567.5 2072291.3 2180375.1 1111392.7 168437.4 6966501.6 1531252.4 0 2173242.7 156557 0 0 3586076.4 10947467.9 6582695 5226945.1 6807881.8 2884760.9 5947043.1 9447347.8 3391042.6 7359961.2 2981329.6 5119407 4243294.1 5648494.9 3233820.5 6339755.2 5481969.5 1845598 5341507.9 2925998.4 0 2907366.4 4526996.2 6554684.9 2304494.9 2337303.5 4447295.6 1165492.5 14381505.6 7067634.2 3772889.7 742292.6 12577269.8 3354460.3 3376754.8 4890467.5 4845410.1 5500115.8 7432292.2 2640201.9 2397405.6 7585139.4 5295770.6 6040947.7 2876268.4 1514656.1 1906185.4 3392548.1 3084199.3 4964713.4 3474460.1 7220116.2 2044042.9 2781851.8 4431912.5 3499857.7 3272306.2 6021755.6 4512542.7 2671534.6 3028580.2 6520462 17816967.9 3907553.8 3387620.6 10479985.7 2536820.3 3258093.1 3715124.6 5864784.2 4157359.3 0 3023328.3 2766465.5 3096447.3 8543388.8 7541026.1 13088785.6 6369618.2 2608931.5 3335806.6 4036409.2 3819062.7 11433559.8 2888415.5 4022286.8 2437941.6 3125024.3 3237883.1 9081202.6 3609937.8 8880311.7 5623974.7 5200549.4 3536869.2 1698850.4 0 11814893.6 8566540.7 4781877.8 3712639.8 6783414.3 4948315.1 5506698.1 3206503.2 6785125.5 4917144.6 4276880.3 3762498.3 5857351.1 1229212.6 5687581.7 2554854.9 18446702.8 6582031.5 1952218.2 7775389.1 6137266.4 4995783.7 0 3662444.4 4470907.3 6115091.7 3554413.1 5310004 2423138.3 3862577.3 5275666.3 3428359.4 2217202.1 1615776.1 4559897.5 3145022 3797152.2 7121431.7 5820525.2 3074716.5 2247957.6 3001906.6 3090462.8 478307.8 0 2009520.9 2799472.6 412.3061_26.7 - - - - - 412.3061 26.7 4 412.321_24.2 296003.6 1049573.4 877985.6 138000.5 0 1776967.7 5444503.6 0 0 136310602.7 0 0 0 0 0 3067535.1 0 0 0 0 5766949.2 3115707.3 3102939.4 0 3204788 0 3374087.4 0 2560402.1 0 0 0 466992 0 0 409817.3 0 0 0 0 0 0 1641546.9 0 1313587.4 5270776.2 1503718.5 0 0 0 12374496.1 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 284594210.2 0 0 0 0 0 0 0 0 0 0 0 0 2734469.6 0 0 671863.3 0 0 891712.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227402.2 0 0 0 0 0 0 0 0 0 0 0 0 0 149567780.3 0 0 0 0 0 0 0 0 0 6624255.9 0 11554640.9 0 0 0 3511192.4 10864285.6 6616748.2 0 2608054.7 0 0 0 0 0 2719725.9 2689342.7 6188404.3 6784285.5 0 3706947.2 3954312.9 4228898.5 2738831.1 0 2932101.3 4346598.5 0 0 4245289.4 0 3719855.8 0 3468580 0 4449411.7 4456231.1 3630546.7 3805960.5 0 0 0 0 0 0 3064417.2 0 0 4583474.8 0 0 0 0 3500953.9 6813459.7 0 2778646.9 2783105.1 4554510.5 4011088.4 3592185.7 0 7698845.5 0 0 0 0 0 0 0 0 0 6945081.2 4230073.5 0 0 0 0 0 0 0 0 3962363.7 4478461.7 5340375.6 3460495.4 3044049.7 0 0 0 0 0 0 412.321_24.2 C10798 Cyclopamine M+H Unique NA 412.321 24.2 3 412.3424_26 1467702.9 2022272.2 751283.4 1117920.4 2674717.3 2320520.7 1967575.2 2777493.8 4473695.7 5756248.8 1510136.4 1756182.9 2189442.6 596308.7 2467264.5 1726638.9 1070757.7 5014240.2 6588312.1 4057053.8 3213687.7 3097421.7 1073513 1540261.4 2203593 1013683.2 1915106.5 5442887.9 2172305.6 887766.5 2168085.7 2131551.2 3111277.4 4155394.7 804691.2 2897052 1708164.7 2627077.6 4031737.1 3937657.3 895637.8 1699438.6 3207310.1 2609943.6 6777961.4 2476416.8 1328927.5 4485680.8 1493352.5 1494373.7 539490 558255.8 4481508.6 2640675.2 5603368.4 2848176.5 2533629.2 3183091 2343322 1366786.3 1235544.4 5266387.7 1519233.7 5331244 3616220.5 3221142.1 1278241.4 2570496.1 2382751.8 2412278.3 3919761 2921905.6 1494980.5 684840.9 2845492.3 3835678.9 1178025.1 1609921.2 1994579.1 1517156.4 942877.6 1616145.6 2236156.2 1008572.1 4990631.1 1899024.8 5836625.7 2005519.6 699344.8 2230199.4 2144706.6 937458 1637615.5 1158932.9 574739.8 0 2347270.2 2255909.2 2169535.5 530716.6 827757.5 931329.7 2494711.7 1925983.8 2127608.8 2183302.5 1523733.7 5107486 1685402 1379807.1 2340199.7 2038052.2 6515306.1 1001989.8 2759826.1 496287.9 4763475.1 542893.3 3570297.8 1901433.7 1341548.9 2157554.8 2779975.2 1668144.5 3554843.4 6471539.1 1462600.5 1760966.1 1651025.7 1240417.6 905073.3 5792824 2999774.8 3105534.9 1233499.1 1950363.2 2196275.2 0 3005184.6 1176055.5 1614745.1 3059395 1590577.9 1699325.6 3111235.4 3933434.3 5454796.8 3217837.9 3689601.3 1710478.6 1980733 835002.5 1443194.9 1847115.4 0 2861845.9 3752365 3469636.6 3600780.7 1742124.4 4774072.7 2311060.9 879757 3248926.8 4600520.1 2681316.4 714008.5 1194274.9 2994859.9 3208691.1 364146.5 0 2868917.5 5989989.7 202694.7 2663108.1 1074800.6 2286448.8 3990494.9 2328319.9 4730175.9 4974822.2 2094226.3 3961536.8 501416.5 2218456.4 5399417.7 399532 2214106.7 3694682.1 1183954.5 1283039.4 4087627.7 4138872.9 5178908 1161087.5 973479.9 1526167.9 2425410.3 1095010.8 1955906.4 2831829.6 3119552.2 652861.5 3234648.6 1808636.2 2290647.9 892296.4 4875099.2 1696308.3 1154170.5 1212761.1 4420726.7 721790.2 1018026.3 1194204.3 6497109.6 3043914.9 1131000.4 4790764 3380547.9 2051610.4 0 2809765.9 1686336.1 4350145.5 2650503.3 716127.5 1290970.8 2033844.5 2681567.3 6433508.9 1178121.1 535732.6 2111958.8 2266459.8 2948831.4 5275984.9 2552817.4 1521135.7 2032170.2 4420776.2 2694409.4 531928.5 4619272.7 2292608.4 3615149.7 412.3424_26 C10768;C16258 (-)-Jamine;Homoormosanine;Petromyzonol;5alpha-Cholan-3alpha7alpha12alpha24-tetrol M+2ACN+H;M+NH4 Multiple NA;NA 412.3424 26 4;4 412.6196_52.3 12775462.6 40808249.8 27765452.6 28243170.5 13522742.3 12635250.3 15523966.8 33638214.2 10282666.4 1557266.5 36264723.4 6005101.5 33786203.2 6786143.4 24419886.2 18594264.3 6006323.9 3415471.8 25729464.2 32251460.5 8231723.6 3167948.7 7587334.9 26283280.4 4456612.6 32691298.7 31550870.9 44329205.8 78464856.8 22317431.7 10724080.4 34583054.2 19363103.9 5818454.9 21476890.2 24654118.6 1735939.4 13081464.2 2472457.4 3106419.4 0 3398154.2 155653 11886120.5 24074293.1 3355990.3 2714193.4 1639974.2 32030918.9 29087512.6 42353115.7 60800327.1 49970164.4 48661000.2 18187967 8709388.8 6520982.6 4602556.3 26477707.3 8460174.7 29136799.6 16507591.7 14113042.3 12523811.3 15692712.8 10694931.6 35268673.2 6700203.5 39398064.6 9831720.4 4763553.7 10809923.4 18548201.7 16092410.4 46131223.7 46657634.1 2655702 12025036.6 7051702.2 8154898.1 9404748.4 8207641.3 36300679.8 8214140.9 19774383.7 10236025.2 3117309 7644840.5 4146725.9 11034479.4 6556620.2 1782930.6 20311673.5 10799346.7 5667098.6 4418088.8 15655356 34770686.2 34604251.9 51658296.4 44955491.8 36762913.4 35574574.2 19184032.9 6398305.4 4944811.8 9654931.1 7249675 6683425.1 7810348.7 10784482.9 8686847 17872210.6 9175788.9 22511730.3 8266159.1 11920564.6 35160132.5 8584060.3 10727023.6 12407686 23880079.5 7436224.6 36205288.8 13912736.6 16567037.6 11464408.7 13397528.8 12787820.9 9514987.5 10483189.8 10322073.5 13606093.6 11834455.6 9110683.3 9741984.5 19664354.7 0 8551566.1 7618371.3 13711428.3 14216923.3 9398987.9 8426684.6 19953378.9 15376194.6 62403917.8 62773242.1 80665318.4 56230042.3 53181869.1 12336085.5 12962961.9 7845862.4 19133050.1 15346186.4 11708802.8 10864946.3 10027523.9 11480346.2 18431656.2 21980327.3 10356763.1 9343373.8 12092139.1 14847959.8 6902270.4 8879580 11335626.8 19308795.7 7899106.9 11020879.3 17971006.7 53341593.3 18345618.7 35382040.5 12340135.9 12164554.2 11767562.5 16337936.2 14262923 10257967.8 7967601.6 6773432.1 7128943.8 10349986.1 25644804.8 7984246.8 12855907.3 10100006.4 9543782 9040018 10015640 0 8886505.3 13301114 70190589 67845878.4 44301088.9 66620842.3 41753145.3 40974796.6 14081391.6 24177628.5 8822819.2 0 9975162.3 9058108.2 24370083.4 22115158.6 10528155.6 8234292.8 20802640.7 11116020.8 25911335.5 6458538.6 8000129.7 0 8478871.9 9952007.1 6424130.6 0 47808475 47339987.2 7670014.4 14443044.4 18627444.7 5233839.7 2603164.8 14009723.6 4760770.9 25776206.8 29911575.8 7478328.3 0 17349844 10346862 6327698.7 6313560.2 7732818.2 8290675.6 7391141 5992507.6 35888939 35470305.6 53929449.6 1682297.4 412.6196_52.3 - - - - - 412.6196 52.3 4 412.7175_57.4 0 4848579.6 2916604.1 4526471 4770572.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3245545.8 3246301.9 0 1758023.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2887017.3 2867813 0 5084639.7 2420077.8 2637193.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6040927.6 2745600.6 0 0 0 0 0 4098882.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4184749.2 2842917.7 2714411.5 3203215.3 3346921.8 3335439 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3250884.4 0 0 1667554 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2934049.1 2802960 4116370.2 7190121.5 4891369.7 4753538.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3616662.9 3841175.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2914765.2 3265560.9 3078173.2 0 4345653.3 5026025.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3409506.5 3165663.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4926609 0 0 0 412.7175_57.4 C18095 Deltorphin B;Deltorphin II M+ACN+2H Unique NA 412.7175 57.4 4 412.725_50.6 4467513.1 0 0 474375.2 0 0 0 2986654.2 0 0 0 2448915.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2514039.5 0 1203062.3 0 0 0 0 0 1302984.2 0 0 0 242146.6 0 0 0 0 0 0 4545457.7 0 0 0 0 0 870319.3 343956.5 0 987942.7 0 0 0 3076867.2 0 0 0 0 0 2441690.8 0 1011886.7 2730702.4 0 5101413.1 0 0 2270044.8 1288387.2 0 0 0 0 0 950528.9 0 0 985016.5 0 0 1949516.1 540601.2 910142.3 2769977.7 4052417.9 999656.4 0 1661743.5 7308932.4 0 0 0 0 0 0 1075991.9 0 0 0 777561.7 0 0 0 0 0 1422116.8 0 2347750.8 1649281.2 2239131 1538479.5 1234968.9 0 0 0 0 1419469 0 2541265.2 1203482.9 1468748.3 1891037.5 1692831.3 0 0 0 6090700.2 0 0 1470758.1 1710862.2 0 0 0 1284066.2 0 0 0 0 0 0 0 5025772.6 1418898.2 0 0 1645155 1631788 1877288.7 1507456.5 0 1271765.6 0 0 1538141.1 0 0 0 0 0 0 0 1465297.9 0 6552075.3 0 0 0 0 0 1021863.6 2090082.6 0 1991311.2 0 0 0 1051919.9 1102211.3 0 0 0 979763 0 0 422493.6 0 0 0 6536346 9825522 0 0 0 1578277.9 0 0 0 1306886.4 0 1573362.4 1476561.5 1527342 0 1448656.5 0 1430190.4 0 0 0 0 1238723.1 0 5522131.8 0 0 0 1981159.8 3486621.4 1578538.7 1781388.9 0 0 0 1529667.2 0 1415250.4 1890723 0 0 1397332.8 0 1231565.3 0 0 0 0 0 412.725_50.6 - - - - - 412.725 50.6 4 412.7768_113.1 3476559 2111068.1 3550472.3 3715879.6 5592635.1 2346832.7 3010081.1 5631008.8 4868079.9 0 2622339.4 6271250.7 3912739.7 2665993.6 2216106.8 5045250.9 4450906.2 2363509.8 1180968.6 6098926.5 6253943.8 6532403.8 1633106.7 2886386 5494465.4 7383106.7 3063911.3 837617 4463440.1 840612 5050351.9 1557764.3 9687879.7 5401794.8 5403317.6 4549151.2 5681976.5 4064633.2 6602760.8 4808352.2 2218496 1209627.2 2375427.7 7451372.3 3738769.6 3316935.6 5196474.9 3802707.7 2297337.7 2785780.1 5081844.3 5034418.6 2529799.1 3837517.8 4160156.2 3221333.7 2565598.1 49194.9 3555693.3 1551864 4119966.9 4873355.4 5734578.6 331937.3 3351624.9 5221271.5 931346.8 6723927.3 4274462.9 2803909.5 5185108.2 2409994.6 3955838.1 1736330.6 0 5508986.1 4224392.3 4845578 4521228.4 5531251.1 8108549.9 5343518.2 6958140.2 7090276.2 3731087.1 2375169.3 3456025.5 2212318.7 3204650.1 3134196.1 4363107.8 6945486.2 6120847.7 5087176.8 5887206.6 8099149.3 4993374.8 5514865.8 569576.1 4762335.8 3571153.8 0 2210956.5 74146.7 2954908.6 4076698.8 4976314.4 4285580.9 5737846.3 5277707.1 4432475.1 6642484.3 3326298.1 4004265 5533518 1624830.5 4211146.3 5386548.4 567698.4 4749806 5776872.8 3496608 5311979.9 5231630.6 2135838.1 5257243.2 830046.1 6278115.6 4008752 3905867.7 3502202.7 3129983.7 3630918.2 5670013.8 5188712.3 4804266.8 5636168.8 4456247.2 5108557.3 4592559.1 3091344.3 3858728.9 6880681.5 0 5053889.3 7207336.7 7549305.5 6798277.5 9490693.7 7359354.3 2558879.4 2753423.7 0 0 3167310.8 1249243.8 1772976.8 1325853.9 1293721.5 3512834.7 1051902.2 5212854.4 5164771.5 3699573.2 2459399 5746181.6 1617606.6 4146121.5 7933077.7 3305063.5 7080714.3 3188620.4 0 3938166 3342165.1 3020238.2 4274339 2982261 2188648.5 3939430.9 3964079.3 2484189.8 0 0 3953936.6 1309145.5 4298480.3 4036524.4 3547763.4 4042857 6803483.8 4658070 6633573.4 3891816.6 1455684 2291911.3 5979000.3 6528174 5826382.3 0 2950335.7 3341054.5 1939130.4 936795.6 5165546.4 1470200.9 1072734.5 3181183.8 2489195.8 2574690.3 7799859.1 6514640 1667558.1 4864139.1 7728273.4 2598752 3053165.6 818828.4 5068651.7 3709635.7 3852700.9 3138015.5 3265389.9 4328941.8 3483810.2 5295565.3 5549847.9 7515241.4 3024514.2 3955198.9 1946213.7 4812825 5548122.2 0 660773.4 4535190 3191809.4 5777418.8 4892870.3 5003733.4 7219811.3 6243010.6 6317175.7 7243752.5 5728479.4 2096510.9 4531951.4 412.7768_113.1 - - - - - 412.7768 113.1 4 412.8523_60.7 6731645.6 6397983 1050874.7 1969903.8 8838839.9 11198885.6 6486707.7 6390828.8 11487414.4 12293015.4 14830789.2 4850004.3 12344225.9 10184755.8 8807247 9972044.6 8510188.3 15390655.9 9720545.8 8856028.1 8646806.9 13218389.6 8011603.8 15382941.1 12828639.9 6687311.5 6421364.5 5415021.5 10346146.8 10041305.9 7439796.9 10074977.2 14125025 11218895.4 11258205.4 11098791.6 9386772.6 10609548.8 9428319.7 10354738.7 10854791.8 11050236.3 9459641.8 12628933.7 9651680.6 10666280 12594382.8 9343744.9 3422563.6 6111342.3 0 2085070.2 2120452.9 2374750.2 13439144.5 15209767.4 12188964.4 8742362.1 11303769.7 9249519.2 6891265.8 10636603.1 10560402.2 9395345.4 11527599.6 8884873.1 9382872 9991024.8 10600247.4 8157080.9 10111552.8 7391110 10919566.2 6226096.6 2363499.3 0 15665765.3 10353275 8081151.4 9467725 7239253.1 9873521.8 8027559.1 13735367.1 10266023.2 7478030.3 11350983.3 11641785.6 10666138.8 10116880.7 15353992.5 12250764.3 4807039.5 10360972.8 7661869.1 11959381.6 11691361 3876571.3 4245019.9 2882381.8 1423293.1 0 14364023.5 11729292.3 8842304.4 9620970 9955897.2 9471924.2 8456140.7 13883827.1 5541019.6 10544442 8227383.8 8479112.1 7931124.7 9623560.8 11463102.8 11254232.5 14440949.7 6720366.2 12848541.5 13084164 7735111.1 914036.3 9439816.8 9872669.7 9569105.2 9578755.5 7864196.5 8517182.2 7869283.2 9163522.7 12500613 10704143.4 8845365.6 12678360.1 9498085.4 0 7895195.2 11594617.6 14252643.4 14063217.9 10942636.2 9436156.6 13492211.8 11115206.7 2438307.4 1095613.7 2393983.3 3534897 8932031.2 17150873.7 16195832.5 12026598.3 10477090.9 10450297.1 11887324.2 3877548.5 10156284.2 5733023.7 10990289.2 10399155.3 11521947.2 13228567.4 12264452.1 11342837.4 10980208.2 12221059.5 9279002.5 9032655.8 12239795.1 9668213.9 14774380 4494687.2 5756663.4 14310630 8484232.5 6910665.3 8768763 9445690.4 10916868.7 7831399.5 8135539.2 7327065.3 7472092.8 11107572.4 7624082.4 8052545.8 10638465 10708049.4 10546716.5 7553032.5 8799265.8 3715177.9 10803245.4 8604117 2101711.7 0 83065.7 594555.3 908022.1 6611812.2 8620838.8 10673574.5 9944698.4 9973249.1 10271083.9 10825459.8 10929903.3 14455845.2 10739885 12383924.7 5217622.4 10565148.6 9878355.4 7483674.3 9983171.3 10244693 11004464.9 12709957.4 11237492.3 9435968.3 3415678.1 1034687.6 10372530.2 11220947.7 8816048 12426626.9 9426815 10758636.9 8733125.7 8871556 13505412 12679741.6 0 13983994.1 8784953.5 8980438 9849288.3 11390711.7 11864031.1 13712012 14225229.1 4143457.5 5163638.3 4161646 7862816.5 412.8523_60.7 - - - - - 412.8523 60.7 4 412.8701_60.1 0 4584431.7 9506654.2 10294165.9 0 0 2448459.3 2461646.2 0 0 3555317 1149900.5 0 0 0 0 0 4458653.1 0 0 0 0 0 0 0 11787415.7 12698257.2 6557236.9 0 0 1336267 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11016447.7 11258886.3 4085203.8 5060457.8 11124084.8 11436163.4 0 0 0 0 0 2862015.6 0 0 0 0 4960830.6 0 1404004.3 0 0 0 2321932.9 0 0 1927507.9 10298770.5 12994148.9 0 0 0 2424837.6 0 0 1620082.3 0 0 0 0 0 0 0 0 0 3892387.7 0 0 0 0 9461855.7 9997475 4281956.3 4715188.5 12173081.4 12997816.2 0 0 0 0 0 0 0 1413283.4 0 0 0 0 0 0 0 0 0 0 0 0 9500923 0 0 4740302.1 0 0 1888424.1 0 0 0 0 0 2618502.3 0 0 1744959.7 0 0 0 0 0 0 0 10064550.7 11701835.4 4028645.9 4918967.3 10205966.9 4819469.6 0 0 0 3274409 0 2801038.1 3329311.2 0 0 1866410.3 0 0 0 0 0 0 0 3483443.4 0 0 0 11037167.4 8867213.4 0 0 4181277.3 0 0 0 0 0 0 0 0 0 2732808.4 0 0 0 2077909.5 0 3289305.6 0 0 14800692.1 12790320.5 5365766.4 4338950.7 9757366 10141196 0 0 0 0 0 0 0 0 0 0 3383571.1 0 2679545.4 0 0 0 0 0 0 0 9812886.5 10083986 0 0 0 0 0 0 0 3012650.5 0 0 0 0 0 548187.2 0 0 0 0 0 10069101.2 10889510.1 3730920.1 0 412.8701_60.1 - - - - - 412.8701 60.1 4 412.9959_61.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2258159.3 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 1803658.1 0 0 0 0 0 0 932237.6 0 0 0 0 0 0 0 0 0 0 2251478.4 0 0 0 0 0 0 0 0 0 0 0 0 0 2637666.6 0 0 436756.6 0 4144356.2 0 0 2204828.6 233659.7 2305963.9 0 0 0 0 0 0 1006957.3 0 1248892.7 0 824342.3 0 0 0 0 2542704.4 0 0 0 1091454.7 4083691.6 0 2049755.1 0 0 0 0 0 0 0 0 761492.1 547168.2 0 0 0 653622.6 2473003.4 0 5013111.9 0 688499.9 449921.1 0 2501957.3 2480878.6 0 0 0 0 0 2469869.6 0 0 858227.4 0 1782509.6 3154276.1 0 0 4019103 2223798.9 4413419.8 2712427.2 0 0 1092858.2 519781.9 0 3438530 657169.3 1914834.9 809699 0 1568983.3 0 0 0 0 0 0 0 0 0 0 0 0 3599816.8 0 1307888.4 0 672637.5 0 996558.3 0 760278.1 3270415 2150609.6 0 1220796.9 0 0 0 2213433.8 472447.1 0 0 3135880.6 878913.4 235439.5 667106 4426397.7 2680914.2 0 1832256.8 3074851.6 3067533 0 0 0 0 3972586.1 0 0 0 0 412.9959_61.2 C01103;C13793;C18729 Orotidine 5-phosphate;Orotidylic acid;3-Bromo-2Z-heptenoic acid;3-Bromo-2Z-heptenoate;(2Z)-3-Bromoheptenoic acid;Fentin hydroxide;Fentin M+2Na-H;2M+H;M+2Na-H Multiple InChIKey=KYOBSHFOBAOFBF-XVFCMESISA-N;NA;InChIKey=BFWMWWXRWVJXSE-UHFFFAOYSA-M 412.9959 61.2 4;4;4 413.0041_70 1167837 1316983.3 1697879.9 1833707.6 1568625.6 512203.4 857148.6 1156086.8 672000.9 818654.6 3010921.7 915564.6 1063231.4 650446 1200020.4 769811.3 1295111.4 1917979 2501712.6 1093360.7 308205 1247620 675130.5 2551605.2 960599.4 1850296 1896322.7 2062579.4 873541.5 3109825.4 1427484.4 1595001.7 2276950 1030550.2 1134348.7 2491200.1 2269355.4 0 747018.6 1559691 0 915168.6 834366.9 651542.5 2926283.3 1362083.6 722956.6 830497.9 2072359.3 1909307 1182234.1 0 648268.1 1203667.1 1315325.8 1469358.7 403525.4 0 1571040.4 1315858.7 1725038 2719733.5 1678428.9 1744140 1844660.4 2860027.8 380909 1306833 2257327.2 1946836.9 3326993.7 1071479.9 339621.3 105093.1 0 1057157.4 1257804.6 1507730.7 1660710 1156274.3 1966778.4 1208677.9 1769313.7 1344380.7 1839427.8 174841.3 1714207.9 2050052.2 1344718.7 1245192.1 1441738.4 1713752.3 1183134.9 850677.6 946791.7 1144116.7 1247264 1332926.5 0 1197023.9 1373488.1 1550598 1186144.2 1145381.6 1396144.4 1759646.5 1647914.9 1085848.4 1198790.9 1584776.7 1480294.9 1697632.2 1297102.6 935464.4 2713101.7 0 1698085.8 4398375.2 1090697.6 917099.7 531456.4 2826038 1640438.7 1362128.1 1334576.3 1350066.2 1266815.9 990651.8 2329468.3 1008602.3 632952.9 1954470.8 1105869.7 1460507 584766.8 2175807.5 1560702.8 0 753607.4 512307.5 897936.8 0 1190604 625923.7 1190806.4 1955021.2 1423034 0 1408893.4 1043889.9 1202820.5 536250.9 2863849.8 1401991.3 1031045.3 521834.1 615572.5 3660302.5 1495839.2 540460.7 933896.7 1780684.7 1414531.8 636038 1486567.6 1022696.8 739495.6 1293446.4 1502911 919560 911906.4 782015.9 1118465.3 1710753.5 946615.6 1320624.3 2623840.2 1162648 2927175.9 2253287.4 1717936.8 0 454565.9 853177.6 2194345.8 1610398.8 1277844.9 1254262.3 2353008.9 870228.7 2211639.3 1758652.3 2959775.4 2447743.7 1702876.9 1097698.3 1737211.1 1619867.8 1321684.7 1095347.9 1055833.2 1342680.6 1468813.5 1468082.3 1437948.7 1882669.3 2354477.3 1248957.4 1122171.4 1692719 1007855.7 1071172.1 4034079.6 991629.1 1798029.9 1429240.9 1999951.5 3835515.8 1206815.8 1228210 1627674.7 1349640.9 0 1424431.6 2147283 1462713.8 1977453.7 1930855.2 714123.4 1296810.2 3197812.8 1758185 0 724771.2 0 800032.8 1377165.4 1787048.5 1656602 750028.2 650953.7 570151.9 2817899.3 1434061.2 1354858.8 1340654.6 1361543.2 413.0041_70 C18305;C18310 2-Chloro-5-methylmaleylacetate;3-Chloro-2-methylmaleylacetate 2M+H;2M+H Multiple NA;NA 413.0041 70 4;4 413.0462_52.2 322988.9 4670885.1 1421754.3 1050103.2 3158544.7 4193805.9 0 0 6655047.2 1279193 1839415 1441251.3 593828.2 3030335.3 1029855 0 556332.9 1916960.8 156508.3 6168388.9 4981395.3 0 2726790.8 998051.7 0 442364.8 4265270.7 1238664.2 3232960.2 0 1749978.2 506167.1 0 5788878.6 9706165.3 0 0 1451766.5 94820.8 0 3601114.3 3609950.5 6592903.4 10536353.2 2622837.4 0 0 0 357283.1 0 5586026.1 1993393.5 12893922.4 16007211 1356757.8 0 2214170.9 3668847.2 0 804990.2 3307293.9 1765083.7 0 752103 2654349 3187302.8 3220205 908166.1 1184413.4 547699.7 2147013.6 4881453.4 2903384.9 6899230.6 901493.9 1611960.8 1427191 2192626.2 656874.5 0 0 0 0 0 2482065.7 2356164.6 1382647.5 3797647.8 1328184.1 2761908.9 0 0 941638 0 1575367.1 0 0 924337.8 0 2540283.7 0 0 0 2176339.8 2944704.7 3902900.2 2648161.5 2241408.9 984075.8 996658.1 4858951.2 0 1342135.4 0 740963.9 3425451.2 1169626.1 0 0 602546.8 1284562.7 1793940.3 1020051.1 0 2588607.5 0 8498832.2 3017741.3 2095970.3 979019.9 1825282.8 5729968.9 3487720.9 1077425.9 0 0 0 0 0 0 3239373.3 2358451.7 0 0 0 2179276.9 1522654.1 0 17471543.5 7807089.5 19495688.8 0 0 1144484.1 3308861.3 0 1630118.7 4226564.8 1607968.7 3055365.6 1524112.2 1580178.3 2516874.6 3364039.5 0 3119210.2 3573461.3 2373119.1 1851562.8 2987050.3 1559964.1 0 0 4188321.6 0 0 1308753.7 2696122.2 2242164.1 0 1387778.3 860600.5 0 0 0 0 0 1975998 0 3169254 915489 2573561 0 1091170.7 855535.4 4401969.2 2108821.6 0 0 7021226.8 1810799.9 3556692.3 0 769625.5 2731784.6 0 817840.5 1057296.5 0 0 0 4011622.2 380224.6 0 1815855.4 3412114.5 4480016.3 0 0 5931676.3 4783161.4 0 0 3424734.5 2644670.1 6201102.5 0 4831131.1 0 2186903 0 5466448.7 0 0 0 0 0 4130854.8 0 0 4811998.6 1080113.4 296501.5 360303.8 0 3007607.4 0 413.0462_52.2 C18443 Imazosulfuron M+H Unique NA 413.0462 52.2 3 413.1052_92.7 0 1713062.8 0 928546.2 0 1496567.2 0 0 0 1535677.4 0 0 577849.9 0 358437.7 369975.1 1082241.2 0 0 0 0 148376.5 0 0 2011870 312671 0 0 0 0 0 1317761.3 0 0 1586872 0 1213493.8 0 0 0 0 0 0 0 0 808191.3 0 0 0 0 0 2544759.7 701353.3 0 0 1087179.6 0 853588.8 0 1749830 0 213860 106526.9 0 0 1623996 0 1120403 0 0 15795.1 0 578602.1 0 0 226670.3 0 0 0 0 379479.1 780708.4 0 0 708316.3 0 0 0 0 0 6944.4 0 0 419106.1 13339.8 0 0 1179261.1 0 2259906 497415.2 0 250113.9 0 0 114352.7 350205.5 2239410.1 0 982867.6 2059072.7 227832.7 306590 193602.7 1784471.7 0 121644.7 0 0 0 0 137714.2 0 124689.3 0 127395.8 0 0 199937.1 0 0 0 0 324547 293980.8 340407.4 0 0 153850.9 0 98732.5 191024 111426.2 98650.2 105398.5 0 0 0 0 1659946.4 466696.1 45960.8 0 0 2167835 0 0 0 894674.5 0 1464165.3 0 78659.4 91615.6 41105.7 87827.2 0 2272314.7 0 0 0 1597011.2 61878.4 0 69568.4 39234.2 62446.6 50521.9 0 1602172.5 0 0 57045.7 793818.5 410542.5 0 59134.5 0 174118.2 0 0 41215 42055.3 122600 76712.7 0 0 0 0 3865155.5 0 0 0 0 0 142209.9 623258.6 0 206265.3 0 179232.5 852521.3 0 0 0 172995.7 796006.9 155678.3 227370.7 848510.9 0 1214148.9 1040966.4 362330.8 0 181746.3 0 0 0 163300.8 178238 222164.5 145849 172487.2 0 151711.4 227182.7 0 0 1065773.1 0 0 0 228479.7 171253.4 169952.6 0 413.1052_92.7 C09788;C14492 Monotropein;Ulifloxacin;NM 394 M+Na;M+ACN+Na Multiple InChIKey=HPWWQPXTUDMRBI-UHFFFAOYNA-N;NA 413.1052 92.7 4;4 413.1098_100 15200992.4 9619981 10569430.9 9927989.8 15068955.9 7868674.5 7167469 6135908.8 6780105.8 7009745.5 6847711.5 6681922.4 8039702.8 6584530.1 7517936.2 6616583.1 7920033.6 7559614.3 5735853.2 7911881.9 7282873.9 7350446.2 7567181.7 7991667.7 7536363.8 7133958.8 7164823.2 6843414.1 8909576.5 7324723 7130889.6 7594081.3 5921891.8 6910646.4 8744819.4 6138348.4 6396012.9 7511447.3 6236563.9 7706983.7 10664352.1 6846468.3 8314022.3 13118067.4 12744536.2 14151735.9 16065287.9 14013316.5 6475495.5 5922434 20644250.8 21288358.8 7335595.3 7549549.6 6830381.5 7960560.3 7429803.9 8117639.2 10058924.7 8224529.4 9807557.4 9007406.9 12736788 8394424 12007064 12659618.2 9162837.4 9017074.3 12600391.9 13882732.1 6116707.5 6813272.5 8360799.7 9943376.6 12088475.4 10130263.7 8886179.4 13314208.1 9679373.4 10258937.1 8747824 16026861.6 18968856.5 9240453.2 8099012.4 7602777 7238951.2 9350631.7 8633587.2 6100740.4 8643362.2 6445439 4801579.3 7763111.7 9320406.3 8500114.8 7604300.1 6476628.8 6880454 11149237.9 12348548.4 6915634.6 7012206.4 6027503.1 10489210 7616163.2 10795158.1 7702671.1 10840039.7 12480912.4 13151231.8 12388027.5 10609875 10741827.3 12660429.7 8900363.9 6578701.6 5793743.8 6398122.1 6660617.6 7541676.7 7852394.6 6847225.6 6892866.6 8432082.3 7799003 20945104.7 8394660.9 5900773.9 8098391.4 5734158.5 6505058.3 8736008.2 8051459.2 6397373.8 3466436 4868130.1 0 5334832.8 12270782.2 8290683.4 5138016.7 8376432.4 5903164.5 8741241.7 11735413.8 14224216.2 12123189.7 9962048.7 9761485.9 13156807 348191 4388318.7 4011334.5 11462720.2 1937314.6 6303659.9 8018476.4 7926648 10976887.1 9694270.5 11370729.8 8354254.9 6447665.8 5677063.9 15083514.7 8595073.3 8686140 5837814.7 10756193 9865467.4 10480085.3 7552219 8859760.8 1359906.8 8250094.4 11484402.8 8856992.1 7609962.5 14607988.4 11404353.1 9516416.4 6012372.6 10003375 8575631.1 8730171.6 9780168.8 7368599.6 14180681.1 9987300.9 8819669.4 10668686.4 10022920.3 7704333 5824372.1 8881634.3 11753858 9729960.2 9190362 13162039 7240071.2 7878531.2 10771539 9615817.9 11472962.2 11756058.5 12071537.8 11415792.5 10613985.1 9791441.6 12213421.3 12221963.3 5194074.4 12538170.6 11555212.8 13742434.6 10019427.1 10864547.4 7883373.2 8243418.4 11163559.4 11703190.5 10939579.8 8333925.7 14902629.6 10707201.2 10684349 10714055.7 7779095.2 9522048.3 7534388.1 5027661.6 5601287.5 7718837.2 0 5797821.1 6184833.1 9034615.1 5697544.6 6962969.4 4675576.9 4286791.9 6524758.8 3170964 2372437.4 6023262.8 6469567.4 413.1098_100 C05247;C10915;C11370;C11796;C14871;C16516 10-Hydroxydihydrosanguinarine;Bispyribac;N-Ethylmaleimide-S-glutathione;U50488;trans-34-Dichloro-N-methyl-N-2-(1-pyrrolidinyl)cyclohexyl-benzeneacetamide;S-(Formylmethyl)glutathione;Indolylmethylthiohydroximate M+ACN+Na;M+H-H2O;M+H-H2O;M+2Na-H;M+ACN+Na;2M+H Multiple NA;NA;NA;NA;InChIKey=VKLQBAQSSOPXGF-YZYOREDDNA-N;NA 413.1098 100 4;4;4;4;4;4 413.128_60.7 0 1041311.6 793472.8 933724.4 0 0 0 0 3840291.3 0 0 0 0 0 0 0 0 0 0 5947203.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1021619.2 0 0 1026170 984594 0 6527747.7 2420824.9 2357546.4 884677.5 660579.3 0 0 0 0 0 0 5263562.9 0 0 0 0 0 0 0 0 0 0 0 0 0 858671.9 825560.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2134729.5 0 0 0 0 632151.7 726058.5 1591535.6 1958871.6 560430.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 410724.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 956116.7 986521.8 2613707.6 1322459.3 0 0 0 0 0 0 0 0 260880.4 0 0 2407639.5 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 2300927.5 0 0 0 0 0 5252678 0 800666.7 2307497.9 1330985.8 944455.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1215748.5 0 0 0 0 0 0 0 0 1079112.6 0 0 0 0 0 0 0 0 0 0 0 1009290.9 1131285.3 1941304.2 0 413.128_60.7 C18516 Cyflufenamid M+H Unique NA 413.128 60.7 3 413.2662_52.4 252253884.4 700166218.1 1335824571 1468712998 90784985.3 66436469.9 60370146.9 51682204.6 41687794.7 54331742.9 46489389.9 46257395.3 24168274.6 32485869.6 42210661.5 46155902.2 38570012.4 41234045 40818059.9 36136359.7 38639635.7 45613088.4 40779288.3 41470167.6 40015623.4 1398417226 1507628830 106267481.5 82872390.1 69023177.5 52611352.6 56545509.4 53519358.4 42412637.6 45570367.3 39276266.2 49382278.4 39070981.4 47573389 45194889.6 47017095.1 40464012.8 40779409.1 43195127.4 43195231.4 30176177.1 42106752.3 34680829.3 1376305280 1295802861 765838756.1 618360519.8 1311792912 1332497324 99969979.1 84121116.2 64218055.5 57178674.1 34603396.6 43576321.2 33827232.7 43431563.9 40066429.4 41331793.9 39910322.8 37206663.7 37961275 15803465.5 34916300.5 27425188.9 21368239 31566861.6 28856043.5 28656099.7 1412030582 1395860597 97577353.7 80535773.8 61346539.5 47656307.9 46140786.2 33239908 33135366.5 36103994.8 27923064.8 37633728.9 37709464 25639395.9 33335354 32429415.4 23996132.6 17236807.1 24785037.7 33150381.1 34785139.3 24071667.2 32397892.5 1394004492 1388354271 745770399.7 670718374.2 1430789817 1494594337 159147265.8 116801897.8 62732148.4 53863723.9 57691372.1 68986271.6 62401849.2 58762454.8 64232650.7 57403607.6 53779056.2 60546185.8 46578227 40142737.7 44822311.3 47969011.3 53509678.2 51783894.9 55317768.9 48686627.3 1444648312 127797094.4 57884113.9 58196390.3 62865828.4 62426931.4 47661663 52778699.3 56113152.7 51773696.6 37854697.9 46405968.8 56012787 47620425.9 47157572.1 33847488.4 46669667.8 52492323.8 41453562.3 46198491 51810352.7 29498737 53528620.3 1460160167 1583749035 778911845.4 760946874.2 1269648943 1436000610 162047471.1 78403470.8 58764811.5 169829570.9 41518396.2 46374095 46408232.6 39771085.8 49068602.5 42907752.9 43837654.2 43393005.6 44399319.1 32020401.7 38743357.2 34984342.5 37512888 34561372 29354787.6 35053079.1 27614781.1 1401538851 1489263829 177696379 62269537.6 49886982.5 36295245.1 39650613.2 54010266.4 35820001.9 42131829.8 43449879.2 39526937 42591405.8 27628317.5 41181647.2 36783856.8 41542251 28061526.7 23400366.8 10938395.4 29421974.3 21019003.7 38366464.9 1479870321 950083172.8 816973738.1 649323941.2 1388289288 1323887821 139196052.3 114006128.8 51631751.6 31731356.3 52326756.5 64866313.1 46066567.1 26326504.2 49664070.2 38844285.7 43988905.5 26474653.9 42350385 43540698.7 36098227.6 22604630.4 24642098.2 28694833.3 19192382.4 29399981.6 1437991152 1392507884 98524185 73052269.2 63231420 44071843.2 35887143.8 69572007.6 35846379.8 33280425.7 30397088.4 25339009 15709510.2 22943012.1 33846036.9 36874693.2 25260535.3 34823352.1 32889867.4 32219147.6 18623080.8 1347988189 1319564470 684698722.9 242248142.9 413.2662_52.4 C01588;C02185;C16696;C18217 Ibuprofen;Plastoquinol-1;Dolichotheline;16-Feruloyloxypalmitate;16-Feruloyloxypalmitic acid 2M+H;2M+H;2M+Na;M+H-2H2O Multiple InChIKey=HEFNNWSXXWATRW-UHFFFAOYSA-N;NA;NA;NA 413.2662 52.4 4;4;4;4 413.279_109.7 1496016.1 0 0 0 2549768.4 2202776.2 3733382.3 911588.7 3621998.5 2958129.2 2847337.6 2437316.5 2369026 3890005.5 0 1322825.5 3265212 141025 4091903.4 3752558.5 2312850.5 3129258.2 4833937.6 0 2993236.6 0 0 3175013.9 2424143.1 4610851 1850382.4 4419058.2 5648358.3 3676130.7 2446878.8 2486840.7 4392948.5 3094413.9 1832586 2325787.7 0 2560489.2 3258261.4 2469869.8 2869574.4 4122097.1 4740754.8 5839384.9 0 0 0 6128441.5 0 9436154.5 3370634.9 2050295.8 3490927.3 2783090.5 2750394.3 2668782.7 1090689.1 1629571.9 2966959.6 1838078.5 2824533.8 3394549.1 2365398.3 2144836.6 3680753.3 2397262.3 1222297.1 1804620.7 3757693 2782010.9 0 0 4962667.5 1162826.8 3327404.2 3027949.2 2593177.9 3616296.3 4165334.6 2112784.1 2589925.1 3214992.1 1991765.4 1982797.5 628977.1 806642.7 3202285.8 813893.4 3256050.7 1311343.2 2080083.8 4036330.8 2617492.8 0 0 0 0 0 0 0 1427731.6 2465854.1 4467985.2 2571007.7 2387913.4 2853822.4 1294896.3 4947821.6 2705590.1 3517241.1 3073898.5 3009460.8 3785751 658556 2372002.2 2234510.8 3756715.3 1175203 1447671.3 0 2559234 1039509.2 3406975.9 3731762 2397717.2 2605395.9 831143.9 4416837.8 2429891.9 1549711.5 836510.2 2074615.8 2469956.6 3069112.3 3080336.1 1684692.7 3994034.5 4182407.2 2134576.2 2907514.9 3877071.2 1737330 1888932.2 9585039.3 0 5227851.5 0 0 1717553.4 0 2321235.9 3598440.1 649577.7 686627.2 2967590.3 1717171 1872421.9 3147127.6 1172303.8 1684354.3 0 1270767.4 2624258.1 2023815.1 3365271.2 1598567 3662211.5 2285680.4 4215183.9 0 2412200.4 0 2887825.3 2141083.9 2265656.2 3508627.4 3740444.5 4028766.9 1754128.2 2778033 366491.1 2518823.3 3738449 4944868.2 3581355.2 3568935.6 4981020.3 2513897.5 4579960.1 1400359.9 1286360.4 2233775.1 8341362.9 0 0 0 0 0 2705499.5 1357616.5 3087015.4 4923262.3 3833554.3 3171794.7 2954122 3694709 3366793.4 2998262.1 1434301 942616.1 1773228.5 4656944.2 735141.2 1102662.7 5397784.3 1820375.4 2782594.4 5854813.8 0 5341159.1 3325105.9 2867332.8 2368041.7 3744523.6 3614548 4982378.3 1521721.7 5770306.4 1368547.4 1374662.7 370078.1 3155925.4 3920701.3 3687307.9 734336.2 2194384.3 1547660.5 875367.4 2116075.6 0 0 3516597.4 979264.4 413.279_109.7 C01176;C03027;C03205;C03747;C03748;C04108;C05498;C10838;C14654;C14881;C14984;C14995;C15132;C15154;C15364;C15409;C16780;C19726;C20218 17alpha-Hydroxyprogesterone;17alpha-Hydroxy-4-pregnene-320-dione;Pregn-4-ene-320-dione-17-ol;17alpha-Hydroxy-progesterone;Testosterone acetate;11-Deoxycorticosterone;Deoxycorticosterone;Cortexone;21-Hydroxy-4-pregnene-320-dione;Desoxycortone;DOC;11alpha-Hydroxyprogesterone;16alpha-Hydroxyprogesterone;16-alpha-Hydroxyprogesterone;20-Hydroxy-3-oxopregn-4-en-21-al;11beta-Hydroxyprogesterone;Turricolol E;12alpha-Hydroxyprogesterone;12alpha-Hydroxy-4-pregnene-320-dione;17-Hydroxy-3-oxo-19-nor-5alpha17alpha-pregnane-21-carboxylic acid gamma-lactone;17-Hydroxy-3-oxo-19-nor-5beta17alpha-pregnane-21-carboxylic acid gamma-lactone;3-Methoxy-16-ethylestra-135(10)-triene-16beta17beta-diol;11alpha12alpha-Epoxy-5beta-pregnane-320-dione;4beta5beta-Epoxypregnane-320-dione;15alpha-Hydroxyprogesterone;15alpha-Hydroxypregn-4-ene-320-dione;17beta-Hydroxy-A-norandrost-3(5)-en-2-one propionate;Jasmolin I;15beta-Hydroxyprogesterone;15beta-Hydroxypregn-4-ene-320-dione;Cannabielsoin;Cannabielsoin A;CBE M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple InChIKey=DBPWSSGDRRHUNT-CEGNMAFCSA-N;NA;InChIKey=ZESRJSPZRDMNHY-YFWFAHHUSA-N;InChIKey=BFZHCUBIASXHPK-ODYOLWGQSA-N;NA;NA;InChIKey=XEFVQCSDIKHROY-CAPFDLLWSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 413.279 109.7 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 413.3053_26.5 2526489.6 5255584.5 0 0 2862214.6 2746317.4 2367090.2 2861122.5 3279357.1 3230883.2 5407654.3 3258571.5 2409698.5 0 3038626.7 3258742.7 4352729.2 3448115.8 6902011.5 3093602.4 3452992.3 3105100.5 2453863.5 4655997 4691770.1 0 0 6069113.6 3082474.1 5150234.7 3389871.4 2510804.6 28507868.5 5018921.3 0 21469486.8 6803463.1 2954130.6 2935640 2912154.6 3622857.8 7874900.1 4032048 2684777.8 2796822.8 2818137.6 3744001.3 2802158.3 0 0 6178072.6 8520466.5 0 0 3175832 0 0 1824202.7 13605412.5 2006773.9 770438.7 6541268.6 7428814.5 2002659.1 21221544.9 2172963 5932941.5 1425386.1 0 4543859.4 7329228.2 2891594.8 1660752.7 2926982.6 0 0 1665611.6 864765.9 1749501.3 1129687.7 4062298.9 1800464.5 388630.3 14188043.4 2365925.6 9926351.2 5774041.6 1846199.8 2413624.7 2459363.6 1730627.9 5518933.6 9334883.9 3038046.6 493879.3 1577826.9 2512067.9 0 0 8830854.7 5543172.9 0 0 0 4548502.3 2735627 2522824.1 2233041.4 2845638.4 2445186.7 0 3302081.4 2295232.6 3813875.4 14661551.4 1834292.3 9189684.1 10002116.3 4283208 1551454 1654228.6 19920706.4 2815266.5 0 2611568.5 2042588.5 1975215.2 2897086.5 7435829.4 2216019.3 1878160.2 13588392.7 1337803.7 5228104.5 1736952.5 7666257.7 4500399.7 0 2747561.2 3015248.1 2455155.4 3189069.3 1119017.2 977541.8 2218885.7 1847177.6 0 0 9525921.6 5898128 25115886 0 1665095.8 1850311.8 0 994891.8 3410531.2 915101.7 865583.4 0 711383.7 1251152 4867490.6 3016642.8 4483343 8334210.6 650888 6687365.8 4511016 707246.3 1630197.8 2111994.2 1576485.1 10545268.5 12835451.7 4395729.2 8457091.6 670895.7 1670533.5 0 3145456.8 3985499.4 10458664.3 2302175.5 4899688.3 0 3285341.6 2240061.2 15127938.3 3517030.2 1278136 5754882.6 6118274 3944936.7 5208101.9 7121274.5 0 0 7011509.9 11661800.3 0 0 2008359.7 1153490.7 0 3627685.1 3557335.8 9145666.9 2207600.2 10034015.9 823873.9 3074336.4 1169541.7 2447907.2 950454.6 1732229.2 3370788.9 2713148.6 2046447.8 8357825.8 3298730.7 3297634.5 0 0 654472.2 835810.8 7396201.2 16290184.2 5874018 2806382.1 5435779.1 4395953.6 807815.8 11321610.4 0 2629794.7 1128585.8 1022337.6 11754233.4 2404775.8 2405048.7 3762494.1 6183196.1 0 0 10894690.5 3279792.6 413.3053_26.5 C08156 Testosterone cypionate M+H Unique NA 413.3053 26.5 3 413.3254_25.6 769257.1 0 0 0 0 6511205.9 263638.8 2242417.3 0 37352641.9 6580943.3 0 0 0 0 0 0 0 0 1483408 0 0 1800277.1 1785208.3 0 0 0 24514658.7 3445348 0 163351.7 0 0 3104004.3 0 0 19774821.9 512318 2572104.6 0 13746248.5 1425659 1777138.2 9745381.7 2161472.1 6534675.9 7647243.2 433845.6 0 0 0 0 0 0 1720878.5 1907002.3 1937969.4 1713390.1 5231013.4 2005900.2 3680305.3 1912812.9 1934180.6 1641678 1202896.2 2244072.5 1391552.8 1726616.3 1766185.3 1797978.9 1465729.6 1653471.3 1857844.6 1556427.3 0 0 1816450.5 1539975.3 1916027.6 1485040.6 2195078.5 1375604.1 1254979.3 1550753.1 1916251.5 1733345.3 4483098.9 1668350 1843281.1 1762764.3 1849370.2 1969655.3 1527385 1355412.9 1949759.2 80685388.6 2110538.4 0 0 0 0 0 0 0 4123294.7 0 3048783.3 870946.9 16566062.7 396866.8 912985 4844365.2 1186761.1 950793.2 0 0 32917.4 621485.4 1282142.3 1303749.8 0 1358372.8 0 0 1089095.2 0 0 258667.2 610238.3 604743.7 0 0 0 42396327.1 833508.8 1171445.9 472826.4 0 187353.7 0 1095256 843915.9 1229010.2 42407744.6 1295213.6 9768556.5 0 0 0 0 0 0 5535141.6 4377655.1 0 4771152.9 2679461.5 2022931.4 3323166.2 6110385.5 5286999.8 1937742.9 8576875.6 2115610 0 0 4265777.8 1070477 4269003.2 2763297.6 213163.6 1678237.9 433125.1 0 0 0 4024911.3 2974682.4 2510752.1 3455041.1 8539174.1 8445443.6 474477.9 3173212.5 132315.9 4478662.9 4983747 1902698.1 0 0 1382967.6 3165513.1 7407565.3 2142.6 3335697.2 1446277.2 0 0 0 0 0 0 5070513.7 2760060.3 3218795 393446.9 3957156.2 5970828.7 0 0 2135298.7 2032664.5 1640601.4 2998583.8 2016891.1 1804522.9 2281873.8 717997 899682.6 19435563.5 4009450.6 1566193 0 0 0 717842.6 0 0 1271640.8 2022674.8 0 3546680.2 25214138.7 584206.1 0 7446079.4 1970151.9 0 612543.8 2293441.3 16660761.9 2929806.1 1634979.7 0 0 0 5096352.1 413.3254_25.6 - - - - - 413.3254 25.6 4 413.3447_24.9 0 0 0 0 0 0 0 0 2533775.2 0 833410.8 0 779322 0 0 0 440832.8 4138484.3 821787.8 2107017.6 764050.2 2693740 0 0 494577.9 0 0 1450265.2 0 1785340.6 914977.9 892702.4 1882284.1 1102234.4 0 0 1136089.5 0 896604.6 150032 0 1212908.3 1179409.1 1028039.7 1100820 0 1051540.8 409193.2 0 0 0 0 0 0 874999 0 0 0 0 2939294.6 433753.1 834514.9 0 414956.5 234202 1875620.9 0 0 0 2103687.7 428236.3 1154918.7 1797975.8 1712123.2 0 0 0 2192128.6 0 0 3025959.2 592440.8 587845.8 264065.5 0 1123986.5 894528 0 2280086.5 0 0 2740010.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2475450.1 422375.3 2511627.7 86254.5 1058017.4 1693937.7 1450207.3 0 2568033.5 725281.9 937230.9 0 1827450 0 0 0 0 0 0 348956.8 894572.1 0 535967.8 0 0 0 1095291.5 1550280.6 0 788943.7 1068229.1 0 0 386570.3 1489527.5 1099518.3 1217400.2 0 1371269.7 486835.9 0 0 0 0 0 0 0 0 0 0 2431138.6 0 1387479 0 0 0 0 0 0 3978941.6 0 0 0 1894431.9 0 0 600663.5 0 0 0 0 0 1209302.6 0 0 1072239.2 0 0 1463012.8 0 1320429.9 0 854311.5 0 0 408646.4 0 933415.1 0 745191 0 0 0 0 0 0 0 2187045.2 0 0 0 0 160843.6 1262829.6 0 0 908909.9 0 0 1670863.1 1317093.5 0 0 792449.4 1047968.7 0 0 0 2649961.5 839470 0 0 0 0 3397488.2 579447.1 0 0 0 0 0 817672.4 1555261.8 588113.6 0 47199.7 1643377.4 0 0 0 0 413.3447_24.9 C08211 Doxercalciferol;1alpha-Hydroxyergocalciferol M+H Unique NA 413.3447 24.9 3 413.8923_59.9 0 1747109.2 1688470.1 2091371 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 432766.9 0 0 0 2296229.2 2148937.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1167967.6 1003704.2 1726397.1 2471769.5 1359384.3 1996031.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1650832.2 1430479.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 883368.4 0 0 0 0 910171.3 1314544.9 1688816.2 1675128.2 1312725.1 1890386.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1021941.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1262055.1 1036328 2034688.1 2740462.6 1544536.8 860409.9 0 0 0 0 0 0 836566.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 958680.1 841917.2 0 0 0 0 0 0 0 0 0 0 0 0 1313183.8 0 0 0 0 0 1242076.3 0 0 1692765.5 1793620.1 1121350.3 931679.2 1297389.4 1002701.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1389549 1292561 0 0 0 0 0 0 0 1868847.6 0 0 3468669.2 0 0 0 0 0 0 0 0 1291587 1307301.8 1755361.6 0 413.8923_59.9 - - - - - 413.8923 59.9 4 414.0259_61.9 5016860.2 1348862.7 568618 3636430.4 6133735.2 4048613.4 1635753.4 3051124.5 5097950.1 12680017.8 4126910.5 2930142.9 2902009.9 4334769.5 3050287.2 6014374.3 5341987.9 4914106.1 6788787 8844677.6 9389573 4057201 1601930.9 2990377.1 8411653.3 0 0 2262396.6 3189404.4 5602919.9 4483829.9 7570763.5 5684646.3 4559933 9629606.8 2659655.5 3124685.6 6737266.9 3830756.3 2486363.3 4234515.7 7473466.3 4334033.6 8167072.1 4798243.5 6343894.5 2799226 8228044.7 514924.3 0 1512815.6 1044527.1 0 0 4959811.7 9018466 4137711.6 5541633.4 5936020.8 5270801.2 7170769.7 3168789.9 7323834.3 3666198.8 5186761 7872925.6 5614630.7 3708471.8 9963410 9305539.5 4268317.4 330302 7905832.5 3114965.4 0 2155994.3 3015232.9 4486141.2 4075998.8 6247335.1 5710638.5 7108442.6 12760918 3860190.8 6479754 1925057.8 8004883.2 4076955.1 2440747.1 279700.4 1530409.9 4570465.9 3283565.2 6201281.2 3677966.7 3640575.6 2388101.3 0 0 0 0 0 2372016.8 1790318.5 3841906.6 4567381.8 2104887.7 5763865.3 4308212.9 8639240.4 2705738.4 5266051.2 6316493.1 4644407.5 9709105.9 2617316.9 6236682.7 2388698.6 5578956.6 4691996.8 3868183.8 4764236.1 8355701.8 461289.4 9896060.6 5936381.3 12701405.6 5541507.8 2144722 2955620.9 4732181.5 6983427.2 7721271.1 4269464.6 5573567.5 2477195.5 3300535.8 0 3548124.4 2609385.1 3036716.2 6245132 1660543.9 2682267.9 5338460 8629792.5 1694249.4 0 0 6994560.4 1436910.4 0 4153905.2 2800530.5 8626130 2727356.6 6121388 4158490.2 2628431.1 9736500.2 8552065.7 1226498.6 4037849.6 2908342.6 8979426.9 8692737 5892349.1 7858615.7 1149547.3 4103672.6 703726.6 3391922.9 4755563.8 2523549.6 0 4276344 4585510.9 3057814.7 6040117.4 9967756.2 7651602.6 4552415.5 2298406.2 7585981.8 5671585.2 1805300.1 3686978.6 4090425.2 2933823.1 7747517.2 3198517.8 2077736.7 5784653.7 5709664.3 6960493.8 5043030.1 0 158778.8 0 0 0 0 6023427.2 5675905.6 4882177.7 4110120 5471665.5 1987393.2 9575527.3 3552974.8 5093677.2 16912.4 12208432.7 4634039.7 5558988 1732703.3 1643923.1 4614081.1 4591639.9 3809238.4 8557961.7 5955019 2182291 0 6568193.7 2861950.5 9080653.3 5692533.2 1322096.9 3983977.2 5027941.7 4580211.3 3618712.6 5319526.4 0 4162510.1 4446631.5 2988559.5 4066757.2 8382810.7 1687549 0 4186015.1 0 0 0 5376056.3 414.0259_61.9 - - - - - 414.0259 61.9 4 414.0764_61.7 0 0 0 0 0 9403878.6 0 0 9289293 0 0 0 0 6287066.3 7792145.6 3211784.3 9170432.2 0 6561769.2 10956650.9 0 3216890.4 9104152.4 7110436.4 12436790.7 0 0 0 11471640.1 11877999.7 0 8914985.3 0 6543258.9 0 4109821.5 4420970.6 7126759.3 6227199.6 12010256.5 10363359.9 5910702.8 4535221.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7440496 0 0 0 0 0 0 0 0 0 0 0 0 10674699.1 0 11623979.8 0 0 0 0 9338013.4 10558734.1 3745689.2 4159743.6 0 0 0 5886922 4586822.8 0 0 4654830.2 0 5413808.9 0 0 3397730.3 0 9773770.6 0 0 0 0 0 0 6318112 8447477 0 0 10113159.2 0 8517760.9 0 0 0 0 7660348.1 10985353.5 2142445.5 5596085.5 0 11837891.2 4141898.1 0 9980324.7 0 0 12732498.6 0 9123975.7 6135847.3 0 0 12420698.7 0 0 10188992.2 4449343.7 3464383.6 668606.7 6778148.9 0 0 11512257.2 10866186.3 8749961.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5642614.8 0 0 0 0 0 6430552.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10512174.4 0 11492277.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3469398.2 7916901.4 0 8854935.4 0 6463319.6 9885356.3 4877070.7 0 0 1362183 5571296.4 0 0 0 0 0 0 0 0 0 0 7347002.8 3978935.1 10686585.2 0 4272102.9 0 7269497.5 0 0 14263617.1 0 0 0 0 0 0 0 414.0764_61.7 C00006;C07761;C18379 NADP;NADP;Nicotinamide adenine dinucleotide phosphate;beta-Nicotinamide adenine dinucleotide phosphate;TPN;Triphosphopyridine nucleotide;beta-NADP;Cephalothin;Cefalotin;Calcium propionate M+2ACN+2H;M+NH4;2M+ACN+H Multiple InChIKey=XJLXINKUBYWONI-NNYOXOHSSA-O;InChIKey=XIURVHNZVLADCM-IUODEOHRSA-N;NA 414.0764 61.7 4;4;4 414.1091_99.7 2138543.4 0 1344151.4 1277815.1 2808271 0 0 135120.3 0 507353.8 0 0 0 0 0 990571.5 0 626845.3 0 1091141.5 0 0 0 0 0 1248198.9 0 318634.8 0 0 724923.6 0 0 0 1558239.1 0 0 0 0 802236.1 1646970.5 0 1325257.8 1914598.3 1963151 2634373.9 11184940.4 2286078.3 299488.7 3137902.1 3521232.2 2500976 0 0 770554.1 1224733.8 1068390.3 8342919 1213087.4 865591.3 1409251 1006883.2 1678712.1 5567806.9 1582302.3 1533719.1 992233 6615114.4 1749573.6 10617511.7 0 0 0 0 1180101.8 986985.1 802363.7 1570334.8 1038173.9 1250109.7 1030390.3 1710208.5 2757782.8 1239409.4 775198.2 757077.7 778138.1 957042.6 12249104.1 559457.7 1472897.7 559364.3 393681.4 1277261.1 923185.5 791268.8 734899.1 444146.1 607102.3 1169336.2 565978.6 363419.2 0 0 890388.5 588500.2 0 704961.2 10687357.3 1081403.9 6885988.9 5149937.5 865811.7 866818.1 1728151.2 0 485081.5 0 0 0 609835 499122.1 453714.4 917520.4 4170748.4 0 2191467.2 588815.3 334414.5 607926.7 0 0 607275.3 5608599.2 0 0 0 0 0 1085904.2 6932482.6 0 0 0 764474.5 1287894.8 683036 1034901.5 0 508981.5 0 0 0 0 1330381 0 0 2719102.4 0 0 0 0 4482631.2 0 0 4863909.7 0 748515.1 0 0 0 1046091.9 0 0 0 622974.4 6280818.7 0 0 5797398 770395.5 729335.2 0 0 0 195551.6 707304.7 0 1056085.7 787206.8 10158452.5 0 820465.9 0 0 0 588758.7 433686.2 176888 1034930.3 505622.3 506360.3 6395457.6 1072041 1243211.1 5544738.9 13698546 0 1132300.9 1031767.1 1208619.6 1145663.8 0 1615743.3 1200476.4 1260229.1 6571155.3 1089292.7 812581.6 970698.9 1066087.4 1127554.4 582738.7 771598.7 1752585.1 0 1370110.6 1620952.8 0 0 0 726698.2 0 0 0 0 476648.5 834911 0 0 0 588174 0 0 0 1412054.5 4425564.6 414.1091_99.7 C18818 Cinosulfuron M+H Unique NA 414.1091 99.7 3 414.2152_27.5 0 6643206.8 20538969.6 0 7562092.3 4558805.5 2412850.2 4542999.2 1643192.4 0 5403140.1 4108530.5 2909944.1 2914762.2 3687712.4 3070803.1 4636935.9 2562880.5 3665573.1 5710147.6 5569450.8 0 2259214.1 3466101.5 5903786.3 0 0 14296017.4 2255817.3 1159339.2 4791325.2 3130736.5 4887680.9 9271117.6 2126733 5535047.7 10380938.9 3738427.1 4334013 1740021 3668379.2 2094190.7 3121110.9 3659966.4 4293907.9 1215169.2 4098573.4 6096156.3 0 0 9293947.3 5420062.4 0 0 3488630.9 1440905.6 6643776.1 956605.6 8798363.6 12634782.8 4162376.3 3338391.6 0 7965238.3 7579952.3 0 4916810.8 2989124.9 2596034.5 15177083.3 0 442758.7 2091852.1 14240966.9 0 0 3772404 8375885.5 2489224 3386138.7 3762006.5 2929397.8 522756.5 2478270.3 6112216.4 4373062.6 4092316.3 5450220.1 2924929.4 2349270.4 998117.4 3220117.6 2042116 4208768.7 3275608.9 5630438.3 2757656.1 0 0 6156197.9 6771240.7 0 0 2199275.9 3406777.3 2137486.6 3002126.2 4653362.5 3739597.1 9484686 2177271.9 2211487.1 2745031.2 3912951.7 7822475.9 4469839.1 6070562.6 5437116.9 3704512.2 8837056.1 3306442.9 11606115.6 5787271.9 0 6326565.9 6995055.5 0 4971506.7 2229715.4 4707318.5 3768211.9 12742954.7 12003896.9 1831630.9 6607946.6 2895569.2 1393586.1 0 3638379.9 2278654.8 1692826.4 16271121.4 360968.2 1247866.6 4312690.4 3228157.3 0 0 4169179.1 0 0 0 3131736.6 4078683.2 0 1028051.9 2420517 6301204.4 2800778.3 4067898.6 1035726.5 1327334.1 6570224.1 0 2170604 7577401.3 6221301.4 3226258.2 6606077.9 2217679.2 4363245.5 1594638.6 2133758.6 0 0 4045087.4 2754131.7 8749562.3 3917618.5 4121910.1 7477239.6 15006708.5 5924278.7 5812626.5 8393990.4 2290845.5 2887814.5 2110012.3 3365854.5 3459717.7 7122332.7 2179750.6 1315783.1 0 1439207.7 0 0 0 15942447 6193029.8 0 0 2431204.5 6827854.9 13812091.1 4755833 8357530.4 1769203.1 5282020.1 4233124.2 4187894.7 4119820.4 1909204.8 3168998.6 5300168.5 6042962.5 2122495.8 1293613.3 3629627.8 3229793.9 3840928.4 0 0 0 2449547.9 9424498.7 3057695.5 2222842.7 0 2133120.9 0 1931739.1 1678683 3607425.3 397207.8 1596956.5 2990049.4 7175226.9 4587542.6 7281437.4 3408072.7 7249743.8 4100460.4 0 0 17908046.3 10160547 414.2152_27.5 C05552;C07677;C10727;C14112 Biocytin;N6-D-Biotinyl-L-lysine;epsilon-N-Biotinyl-L-lysine;Acebutolol hydrochloride;Melochinone;cis-2-Carboxycyclohexyl-acetic acid M+ACN+H;M+ACN+H;M+2ACN+H;2M+ACN+H Multiple InChIKey=BAQMYDQNMFBZNA-MNXVOIDGSA-N;NA;NA;NA 414.2152 27.5 4;4;4;4 414.2696_248.3 6589474.3 10247714.9 22895000.1 23265072.6 26150452.3 16598255.7 15686576.7 7864407.9 15458178.1 9710147.4 11750862.1 6432828.8 7857078.6 10118786.9 6074431.1 5398671.6 8423044.7 5237951.6 2274445.3 8137973.5 9760186 8156926.2 7174642.2 5849781.8 5432530.1 21457793.3 22230771.9 53612227.3 12946159.8 10709558.1 8168823.1 9458476.9 120692.2 7436747.9 10983906.1 14076260.5 7663434.5 7386794.8 12466383.7 10545145.7 8340832.1 3481635 5221415.1 8080633.1 9162615.8 8851309.5 7038743.8 4480418.3 44087299 18669673.5 35771017.2 16126136.3 24141542.6 24082603 26308491.4 19019721.5 21748275.6 15836623.2 943397.9 13607438.1 7675189.6 5536267.7 3449406.6 8217420.6 2787619.4 7108787.8 4832702 6572218.4 4774318.1 9309398.8 1962621.9 9804778.3 10723075.6 2955093.6 17710018.3 0 29902780.2 19181815.9 18528675.4 11698206.3 17089698.2 11083166.1 7341063.7 12447933.8 7261535.6 12593741.6 3253800 4791717.3 9516691.5 6586109.4 3378873.1 4795106.6 8784546 1858675.3 2264496.6 5587622.4 4347595.6 23103628.1 45176449.2 40873607.6 15437963.8 38099422.5 36695375.4 36234328.8 28541178.5 29212255 16627606.1 16049586.2 9306576.3 12503449.9 7274273.1 14632470.8 7698377.6 5581414 2333961 6685521.1 9380425.2 8374542.7 4675797.5 8291957.5 3505110 9353423.6 5886028.7 40995300.5 22865641.1 7031992.1 1533911.4 9100847.8 7114380.9 7439769.8 7337338.9 10684188.6 6680981.7 8833462.7 7657998.1 6100815.3 7784103.5 1702722.5 4987212.6 5265246.8 5955158.1 2557350.2 766384.7 6561806 7244166 7059109.7 22365559.7 26269322.8 31811540 13584415.2 17494319.2 49666198.1 24468764.5 25074682.2 16138652.7 13471327.2 7847103.5 8400085.7 8609125.7 9673156.2 2487329.6 5162504.4 8675460.9 4445731.1 915410.3 3113876.5 6035823.5 2325750.7 4449219.2 4483992.9 7984253.8 4140065.9 4734037.6 23335785.5 47198588.1 32977454 24559376.2 13215044 15499733.3 0 7228885.5 10391379 14721436.2 10691050.2 10900344.9 9798972.5 8884513.4 14019820.1 13500621.9 6266321.2 5272410.1 8566462 3063890.6 7131648.5 6807381 5763025.6 27664302.6 23686444.8 34419112.1 18216458.9 0 46685679.1 32402557.9 13085080.7 21626068.9 16672991.1 11439253.1 8976906.7 8324989.1 12498334.9 9057928.4 7154076.3 7448137.6 10095303.2 3116610 4786967.8 5790906.3 5136987.9 3683083.6 12306483.6 8470745.6 6087936.6 23917338.3 41462033.1 29475177.8 20193295.8 12879606.8 9247781.8 11795675.2 3455204.4 7791095.2 14437450.8 7698002.4 10840774 6944864.1 3669641.5 5528523.7 7889897 4592471.5 7968781 8426134.6 2799255.3 5442505.3 27215641.5 40892624.4 34340851.3 24318389.4 414.2696_248.3 C00908;C20094 Gentamicin C1a;Argiopinin II M+H-2H2O;M+2ACN+2H Multiple NA;NA 414.2696 248.3 4;4 414.2697_49.1 64058192.5 170221087.8 351960336.5 309993217.8 21048917 19607874.5 14277278.2 14179891.6 11848077.8 12802943 11271026.9 9432618.8 10135179.9 10209251.4 9901558.4 10772764.6 9628814.1 9630018.3 10313598.2 7939395.7 9475898.2 10777328.1 7647928.3 10206050.7 9695524.7 381719493.3 361766665.6 36435375.9 16716952.1 16154226.4 11330203 13873999.2 12133483.9 11590549 12925646 9882042 10596878.7 7273562.7 10413038.8 8660255.9 10660923.1 10318866.8 9508087 8735218.9 10135900.7 9873347.7 8468090.5 9805600.9 326002782.8 332067192.5 204775190.6 135995432.9 327433244.7 340289642.3 28327682.3 18652558.1 15660514.5 14059209.1 12904306 10204958.1 10235148.8 11451165.7 9414859.3 9306003.9 5546295.7 8764626.8 9184920.9 8140513.3 5997917.3 9579187.3 8765332.2 5544282.6 7143832.2 7352005 348414052.5 352375974 33407753.1 12712411.6 14697946 12749231.4 12351584.3 9783567.8 8592044.5 10094942.1 7724843.8 9585188.4 4804980.6 9238679.2 6332384.9 8203662 9766023.5 7454436.3 7106174.5 8344072.2 5695414.9 5426395.8 7259925.7 342964118.2 338066919.7 181207479.3 176335473.5 349971462.7 363889827 23072929.4 25334191.3 22242383.1 20685701.9 13997474.5 17650556.2 15530716.2 16467651.9 15663316.5 14564008.4 10474613 13813453.1 12447453.7 12674419.6 12607562.5 11957150.5 10460158.8 12086344.4 13673736.5 13657625.9 375468039 33413084.5 12833156.4 12019867.6 12177940.4 13016283.8 13445728.9 14282433.8 13008799.2 10255561.4 14450521.6 12920810.7 12467601.3 12819995.2 12660500.1 11854941 11493206.2 11636225.9 10621532.3 13930449.9 10774520 11714122.1 11996116.2 373260253.6 377711882.5 181827586.1 207305942 309273165 358927315 46195576.3 15599900.4 16173447.1 38833769.1 12367881.4 6629007.2 9234546.6 11464356 6431511 5608667 10407045.9 7835891.2 6440628.1 8869545.5 6146547.3 7515710.4 5631068.4 8787732.1 5849165.5 9035142.4 6262351.4 313154292.4 351658054.6 40431297.9 16142246.6 14016065.1 17143645.1 12697577.3 9928942.1 9305562.2 9415672.2 10774114 10333006 11336444.6 11177886.6 9243932.9 8008973 8004368.1 5841485.2 5787770.6 7307665.5 7354224.7 8225713.8 3333285.4 366185781.1 260069530.6 218489439.8 173269772.3 324032289.8 316319357 36247675.5 22745518.3 13552841.1 14170942.3 14241477.3 14593400.9 7339159.3 4380278.5 10111082.9 12621098.8 11811258.7 8465498.4 4280291.4 8617490.6 8899156.3 9100226 4882317.7 7933608.8 5798071.2 8855384 353748854.4 349406907.5 20712880.6 19822829.3 17528765.8 11875270.8 10098667.2 19820468.9 10702268.8 8906872.7 9590251.2 3760606 0 5001244 5434478 4927195.9 4466984.3 6362354.7 4399025.5 4911871.4 5481407.9 315432568.1 341798367.1 188836563.5 62361102.6 414.2697_49.1 C00908;C20094 Gentamicin C1a;Argiopinin II M+H-2H2O;M+2ACN+2H Multiple NA;NA 414.2697 49.1 4;4 414.2853_28.2 0 13510548.7 0 0 11539175.1 8818154.1 0 17779925.3 13325046.5 3622167.7 2947848.4 3588246.4 6011354.5 2763005.4 3231958 5515926.5 8111055.3 3565158.1 16273346.6 2290763.1 11610340.6 8326128.2 2543248.8 7399231.4 4153493.8 0 0 2545558.3 3580627.4 3394222.1 3568702.9 2493177.5 14329327.4 10231394.4 4101129 4900038.8 6791364.9 0 5078408.2 0 633797.3 2225852.6 0 2394672.5 12539418.8 0 5899362.9 2738299.5 0 0 0 4342349.7 0 0 5786694.8 0 4041966.9 0 5792831 2494256 4581204.3 983465.8 4600334.1 0 3233173.9 9462151.7 13697217.7 6434795.8 8591453.4 4172390.3 8348262.5 6127695.9 0 4115773.5 0 0 5926509.2 3702761 6618244.8 11559064.9 0 6757259.8 20285608 0 7735547.2 3074659 23364484.7 2252466 0 2357572.5 0 3779139.5 5919969.1 5355012.9 9155532.1 8210056.6 0 0 0 3332071 5436307.5 0 0 1880229.8 5747555.4 22959342.5 6107677 0 4157358.1 0 9915255.1 2744425.2 9500823.2 3121755.5 9411745.2 4799931.5 8522019.2 4544826.8 6285874.7 11099782.8 0 4391688.6 6458080.9 0 12535564.7 5475023.6 0 2752126.6 3195676.9 9119473.7 8216267.1 0 25387238.7 9569970.1 7643756.9 1336962.4 9120912.6 5762374.6 4811266.5 4588926.3 2440099.9 1799145.6 4451069.4 5465270.3 7463065 6472277.2 0 0 2877433.3 1398438.6 0 0 3105411.7 4875754 0 7333036.3 4811004.2 2431166.6 0 10635118.4 3748761.7 2663643.8 5020132.5 8507634 21995908.9 0 10009272 4297415.4 14497946.5 1673358.6 11683764.4 5275710.5 8508600 0 0 1597780.2 6380845.5 5507407.1 0 3608743.1 12199170.7 9221686 4420015.9 11132106.4 9231550.2 14133851.1 2567113.1 7103762.3 2729294.6 2816896.5 1693771.9 2124632 6818910.7 9709158.5 7998523.7 1667771.3 0 0 2077181.1 2865821.5 0 0 2757739.7 0 7927279 0 0 3146544.7 3035887.9 4726549.6 4599334.6 0 3721206.5 4047071.6 12182788 8641279.7 18075626.9 9409392.9 3699669.4 0 13223891.9 5155581.1 0 0 3125153.8 27212399.3 3979739.1 3334267.9 2788507.7 10685952 6172561.5 6839088.2 7071228.5 3509479.7 0 3410993 3874674.1 4639547.8 5705486 9671491.1 6568812.4 11867135.5 11173160.5 0 0 2836469.5 2960728.1 414.2853_28.2 C02217;C11404;C11406;C11417;C11420;C11989;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;88a-Deoxyoleandolide;2-Oxodecanoic acid;2-Oxodecanoate;Epomediol;26-Dihydroxycineol;3-Oxodecanoate 2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H Multiple NA;NA;NA;NA;NA;NA;NA;InChIKey=JSNQSLSBBZFGBM-UHFFFAOYNA-N;NA 414.2853 28.2 4;4;4;4;4;4;4;4;4 414.3004_30 8711683.9 19267435.2 14287075.2 12149890.7 5053169.8 2470278.4 25395605.8 7986214.5 5011865 5796026.5 4872937.4 9935063.7 3771137.8 6646864 1700019.1 9700104.9 3195387.2 1745281.8 5560443 1595925.8 4056612.8 40881957.5 24914624.3 6446810.4 1076789.7 15735544.5 13358269.7 9843062.3 14070859.7 2310961.2 5828361.2 3596371.8 832965.3 7587131 2988989.2 859997 266607.9 5763843.7 36681253.8 3657003.8 7782937.8 9674033.4 738374.9 5077123.1 10365885.5 12142215.6 10847115.1 347279.7 16146724.5 11988392.2 24150792 18436082.4 12805932.8 13797711.5 6890511.8 0 3375469.5 6412734.2 6021355.8 5616475.3 8075057.7 13973036.9 508691.3 15237835.9 12728834.4 9893599.2 645923.8 8193295.8 732142.4 2982778.1 8184888.5 1207230.1 8675239.9 2225578.9 15339712.6 16679441.6 17268049.5 16679800.1 4233768.4 0 0 16081875.9 15385836.9 935724.5 3981280.2 10415920.8 0 15062986.9 10302337.4 4298290.8 38300775.7 2510607 11948688.2 5916631.5 879844.7 20875634.5 1049646.1 14920202.5 13984699.1 24906025.7 17581537.4 10192350.1 10206563.4 16764709.1 14144596.7 19773608.6 81564.7 2308728.4 6413337.4 1565537.2 1907164.8 26585561.3 1586673.5 5351442.5 0 4261034.2 4840802.2 16529894.5 16034546.1 1273826.2 15030503.4 6711178.8 726235.2 11067918.6 3189967.5 4334143.4 4199205.2 5976743.3 11017260.3 4982277.6 15189892.1 24301788.3 2365133.2 31560785.1 3587881.1 18698055.2 8480106.6 0 20963156.9 8700823.9 7236338 0 7555053.4 636877.7 1325976.2 5275215.6 17471942.8 10561596.5 28392622.7 12506877.4 9917280.2 5807012.1 56936897.4 5826548 9064420.3 9307154.9 6495942.7 10221009.3 7948606.7 3421593.6 10562446.3 5609566.3 5348132 7987170.2 9418144.9 12216234.4 5045766.8 5084761.3 11555331.4 15813225.2 10136243.1 17205338.1 10243384.8 11575130.2 6877717.4 3999379 6102749.5 5155477.7 5372224.9 4057882 5843680.6 10253274.1 5604325.2 4675389.8 21170428.1 5986735.1 5949841.9 11279177.9 5036261.3 11612646.2 8026248.9 6699343.1 47982143.2 8438031.6 4175162.9 6857304.2 10989767.6 9488743.7 12521652.1 23343563.7 15116596.2 14283333.7 8659921.6 4096388.6 8956580.2 20859459.2 22793901.7 7081392.8 11460588.8 24930395.6 13157584 17447513.8 8572655.5 4464552.9 11611211.5 2317323.3 10811948.3 5549707 0 0 5582595.7 10808434.7 10319966.9 10686319.5 1068561.2 13748119.6 9226594.5 15555224.9 2672995.9 0 0 794726.4 9031048.3 0 0 0 7594126.3 12437295.1 20047329.2 5577906.4 4070596.4 0 8628242.9 11040802.2 10779738.7 26459639.8 14711603 414.3004_30 C05464;C05466 Glycodeoxycholate;Glycodeoxycholic acid;3alpha12alpha-Dihydroxy-5beta-cholan-24-oylglycine;Glycochenodeoxycholate;Glycochenodeoxycholic acid;Chenodeoxyglycocholate M+H-2H2O;M+H-2H2O Multiple NA;InChIKey=GHCZAUBVMUEKKP-AHBZRTSYSA-N 414.3004 30 2;2 414.3216_25.7 37457273.8 0 0 5360313.4 3465286.9 3333149.2 2549858.7 2712032.2 5134777.5 5128077.4 2680615.2 3081156.2 2975111 1155017.9 2301306.4 3141549.3 2225951.4 4164236.3 4123081.4 3529370.1 4457649.4 4171484.7 2291581.7 1495533.1 3664910.9 0 0 3079316.6 4656467.5 2261197.6 3012240.5 2359045.3 3511380.2 5244077.7 2672618.8 2414565 3060616.6 3414206 3290433.8 4032537.6 3451166.4 2574319.2 2419740.2 3966948.1 6164474.6 4214470.9 2490705.4 3484784.4 0 0 0 14573869.4 13088791.9 0 5688560.5 344161.1 2862166 4403456.5 0 3708777 2403292.2 7188627.3 1702583.6 3692294.6 3067480.5 10071198.9 0 5376837.3 927861.9 8833309.8 3886416.6 8690163.1 3040741.9 4039729 0 0 6074459.4 4158279.7 4013387.6 2783869.9 2391227 3424844.5 4727936 1447658 4710058.8 0 2728963.5 489468.6 3973749.4 5421088.7 0 2223061.7 751320.4 3644199.2 210730.3 0 5777838.3 0 0 0 0 0 0 9387909.6 7913338.6 7369509.5 4816710 7018654.6 829611.6 7570441.8 4017417.6 3897463.6 5529247.2 2393266.5 6502543.5 1813186.5 5307264.5 3431282 11556520.3 3472363.3 215791.3 7839524 2560102.6 0 1760527.5 5240078.9 252394.2 0 1763655.1 5641041.3 0 9955623.8 4731317.1 3586628.1 0 4090660.7 3597234.7 249588 8961732.4 4974080.2 1794260.3 4985566.2 3027153.9 356852 6249409.4 6282561.3 0 0 0 0 0 0 3266958.8 0 2635018.5 1498075.9 0 4148556.7 1868260.7 3680627 1869811.2 1592183.4 330318.3 2965385.8 4835996.3 18455773 2459139.7 1761891.2 4559282 3844668.5 2196399.1 506844.6 2875820.6 0 0 3987739.4 4884370 2051864.6 8061334.9 3874550.4 9015868.8 7111199.2 3875686.1 2066297.6 4700204.1 0 11776086.4 2740896.4 3442404.9 2337296 4019781.9 1569683.2 7383930.8 5559718.4 10061529.4 2864812.3 9050016.6 0 0 1352416.9 0 0 3294885.8 2754256.7 3428691.7 3729627.1 3364886.9 2712533 3446787 2144898.4 2855356.3 3259468.4 4453490.7 3486124.8 3412661.7 3110083.5 4785360.3 4087267 1344703 3920677.9 3865826.5 3515218.7 0 0 2731443.3 3946828.6 2975878.4 4088548.8 2582637 3328440.3 3924557.8 4046168.3 2591064.5 3056030.7 2630979.7 1997620.1 2886419.2 5159810.5 3652514.4 2599109.8 2546048.7 3666318.4 3569150.7 0 0 3054321.7 37552548 414.3216_25.7 - - - - - 414.3216 25.7 4 414.3368_25.3 1196186 2274553.2 0 0 1738461.4 12252197.5 15230168.7 1425565.9 509323.4 7140948.4 1288706.3 1243508.7 1319247.2 0 4479730.9 2148912.8 199737.4 4136157.9 4957929.1 1871608.7 2424896.3 15085847.2 12391685.4 0 8110099.3 0 0 0 13055464.3 1222255.3 1137530.1 2425359.1 10416525.6 1246114.9 447497.8 6978679 71242.8 7376407.9 666927.8 0 0 4016054.1 3762552.3 2206664.7 8525820.8 16819604 3578631.9 105391.6 0 0 4433352.6 1289501.3 1203225 0 1226944.7 7866379.6 0 0 1241049 9089121 1497216.2 3940639.4 6620127.6 0 375473 9521145.5 6429810.9 6404918.9 4552749.2 1368823.7 5250523.5 766908.3 13884054.6 0 0 1790120.7 1532507.3 15788856.2 11699242.4 192617.8 0 824243 2047240.3 507868.2 0 5487485.5 0 0 10281433.8 531543 3154445.7 0 1932855.2 0 221626.2 11440209.6 10893525.5 0 0 3133512.8 841860.7 0 0 7374263.6 0 0 0 3799571.9 2761390.2 11123302.7 5987200.2 0 7721271.3 0 362828.6 2144399.7 10445845.4 6463206.5 4435559.6 12497288.5 6728542.1 6623099.6 17098720.1 0 9776348.2 1124585.6 347259 12738383.8 258470.9 11469139.9 841651.2 0 3748168.3 30742.2 1683487.3 0 0 5938385.3 11678181.3 4864119.6 0 4702355.1 5891336 387646 0 0 0 0 0 0 0 0 5081738.2 1607101.5 2776977.1 1248749.8 1537479 1908260.9 4377967.8 5380363.3 21747817.5 16479404.4 0 3078268.6 2181493.4 0 3762732.8 2134015.7 2491824.5 1516290.3 1224456.4 3175823.5 21343207.1 0 0 4301181.5 0 5610912.4 2214110.9 4808323 4116976.3 1473330.4 3053801.4 3272953.4 1947778.5 3990555.6 4695249 4905779.1 1723032.6 2144521.6 13424856.4 2797297.6 8280074.6 990202.5 3835919.9 4332431.3 0 0 3778426 3226668.4 0 0 0 0 3394860.5 0 3895576.6 5395639 21823650 415200.5 4166631.2 3389135.2 7916599.5 4459292.7 5794820.8 2926617.2 23147427.9 1614298.7 0 3525090.3 1232588.1 4853458.8 0 0 0 5848367.4 425628.7 5304007.8 2895740.5 0 1775910.9 2289151.7 0 2890173.6 0 3097204.8 6856378.8 7772413.8 1269652.7 4931149.1 3509343.9 5835326.3 3155677.4 0 0 3562814.7 933882.3 414.3368_25.3 C10822 Solasodine M+H Unique InChIKey=KWVISVAMQJWJSZ-UHFFFAOYSA-N 414.3368 25.3 3 414.3581_28.2 5285762.3 5105689 2964064.6 2124845.2 6546288.9 5107367.3 5086383 7143531 7732511.7 11201584.5 5744878.4 7094988.5 5333829.9 4895865.7 5528545.4 4292515.4 4266082 7720263.9 12206569.1 7085374.8 7025513.8 5287644.5 5204401.9 4738406.1 8007365.8 1672533.9 1544457.8 12140826.4 3891189.1 3751960 6982130.3 4939136.3 5756326.8 7681183 3812573.5 6468505.1 5245287.7 7083842.3 8216267.7 9642717 7091041.4 5880214.7 4907636.3 7268188.1 10665692.6 7180821.6 5329057 8579510.4 1525314 1672275.2 6312465.9 2637103.4 1336760.5 0 9582861.3 4653318.5 8749605.9 10197026.4 3339597.6 4868657.4 8040084.8 8602935 3474458.9 9252467.6 9064183.5 3405796.7 3945621.6 5555362 4450204.3 6899900.3 9318110.3 7636204.4 5712164.7 2258357.6 0 3236174.7 6474315.1 6392842.2 7032580 6272027.5 4598437.2 4777095.2 4076119.3 6319554.1 9374173.4 5123420.3 8369460.1 7308479.3 4396646.9 7729809.4 2634747.8 3704253.3 7928421.3 1573023.1 4104717.6 7382594.8 6793463.1 0 2919790.8 5972257.3 4695836.5 739148.2 0 5281120.8 4665433.1 4813754.3 6812935.9 9595319.7 2599456.9 4685988.3 6589167.2 9515398.8 8075607 4659259.3 5929333.3 6884540.3 6999991.9 7146435.1 9742325.5 8356659.6 6013867 7121956.5 7138648.9 0 3473966.5 10690048.4 4871566.8 6528982.9 6366866.8 5405928.9 5037883.4 9313351.5 5194789.4 9089170.3 4723536.9 6413105 6309890.5 0 8358356.8 3337093 5221190.5 8158064.9 7605927.6 5534317 2300354.6 9441836.5 0 0 0 1749611 1517209.2 858043.3 4297310.9 5131854.5 1723145.5 6156606.7 6749810.5 7539062.3 8137334.5 6130553.2 7166483.1 0 4566183.3 6631524.8 9520130.6 6855653.6 5302210.8 4024959.5 8479196.9 6734156.1 5980848.3 3601467.4 7735368.1 0 750370.6 7629491.8 5454235.6 6900182.1 7672660.2 6124181.9 9485890 7643799.7 4181249.3 7073851.3 7365084.5 6819736.5 11409638.3 5764910.5 7153428.4 7012303.1 5602542.4 6056657 5411217.3 8101072.6 10604120.2 6774878.1 0 496692.6 8286920.8 6908079.7 1229095.9 1967516.7 7006651.2 2168853.2 7838935.1 9085688.4 4876011.9 6073329.3 8048032.7 6472253.5 5212516.6 4463289.7 4845713.1 5869740.9 5754284.8 3997559.2 9658756.5 6718515.2 5416064 8549382.3 7466257.1 6802212.8 0 1052137.6 2288820.4 9286675.1 7159603.3 5466380.8 5270447.9 9127180 7828980.7 11134513.8 6313188.4 4751340.2 0 6233288.6 5402589.9 9240509.8 8598549.2 4779770.1 6948809.1 6998423.8 7290289.1 830310 1160850.5 8331629.9 6283489.2 414.3581_28.2 C17715 Undecanoic acid;Hendecanoic acid 2M+ACN+H Unique InChIKey=ZDPHROOEEOARMN-UHFFFAOYSA-N 414.3581 28.2 4 414.6169_52.5 9441056.1 31281770.4 19035102.2 19337044.4 12765651.7 7349479.3 16433316.5 1906769.7 6704135.2 1630154.5 3108142 2789321.8 3537858.1 2477825.9 4755750.9 10274394.6 2277696.5 8502143.2 5439126.7 2694206.9 3501989.1 2411542 2676951.4 2705028.9 3956419.6 22208693.7 20984546.4 7846967.8 3545890.1 9908908.3 10798262.7 5266741.6 4004372.4 16532429.5 6376103.6 6802298.1 3617623.7 12875976.9 7442833.8 3414282.9 6445635 3154597.4 8247262.2 12792512.7 17717919.8 12658196.4 11295795.2 3115823.8 20968972.2 20252703.3 29335346.9 31281002.1 25278703 24562956.5 4477204.4 5019368.9 12639218.3 6017464.5 9484448.2 9866600.3 7534229.2 6895129.9 14684441.2 1931697.3 6417193.8 9964230.2 2474754.6 5288845.6 5383724.7 8074701 13676342.2 7980517 2658008.4 3948223.8 23562847.5 23887638.6 3299246 7734111.7 4704074.7 2616842.3 2836086.7 3658328.4 8167739.8 2641664.5 5449894.9 3221537.5 10730575.3 3168203.9 8069082.8 6265692.7 5252760.5 2574188.4 11370950.1 7334386 5010348.6 5443125.9 6131043.4 17931630.1 17914135.4 29754126.9 21757322 16679064.2 16140166.6 0 11787981.1 16035116.2 5067654.1 4756429 22024159.9 4862366.9 5548834.5 7737280.7 5145799.4 9308617.3 5199394.1 15231375 5767360 9889803.4 4575820.4 5746176.2 12487507.7 5447133 5494146 16375809 13381988.4 3860525.8 8988023.7 4947157.7 3451860.6 3875548.4 5737442.3 4774080.6 7166541.8 8412239 4469139 7812244.7 3568907.3 0 8134222.4 8982747.1 3877398.7 2810128.3 10547282.2 2674870.1 5679976.9 9704959.4 29363321.3 29910853.5 39057017.9 23772084.7 23513917.8 472036.6 2777542.8 8907781.5 7346334 8130945.2 12787722.9 11345908.3 6394674.2 12405104 20550329.6 15325877.2 4574964.3 4964453.4 4838791.7 5387786 3177985.4 2955917.6 5388042.7 1450729.7 6824515.1 8733028.5 3468062.4 24124234.4 8557660.8 359445.3 1926582.6 8577796.7 20129210.7 4322075.1 6257665.3 2959140.2 13831923.7 2545614.8 8330381.1 6705037.2 13622066.9 7956337.5 4184407.9 11199888.4 9995229.9 6063738.9 0 10066313.7 18781200.7 18309222.6 31101921.6 29790432.8 21867614.3 28328944.7 19450275.8 18628993.7 7270454.5 2316095.7 4961999.5 2659570.4 5220971.4 12120789.1 3990387.5 4894868.6 14372689.6 2474673.4 8731312.3 7494378.2 5787615.3 3749905.8 4284942.6 18219706 3904336.8 2229472.5 2642414.6 23386836.4 22515512.4 21450099.7 4241704.3 0 11630424 7401808.2 2204083.7 4496206.2 8563318.8 11691715 5519921.5 3514307.6 0 1968288.3 0 21056154.1 13348317.5 4432476.1 3102253.7 3006887.2 6431307.6 17182746.3 16238302.1 26569263.5 2173946.2 414.6169_52.5 C06788 Benanomicin A M+2H Unique NA 414.6169 52.5 4 414.7124_57.9 0 9354205.6 1509090.5 4253233.1 0 0 276627.3 0 0 0 0 0 0 0 0 0 0 41621.8 0 0 700793 0 5994778.4 0 1574776.4 6397558.3 2057477.7 1543141 0 0 1884702.5 0 0 0 0 0 1885184.9 0 0 850626.7 7535635.7 0 0 0 0 0 0 0 4022053.2 7047134.3 9187252.5 10463318.3 4841767 4834770.8 0 1186694.8 0 0 0 0 0 0 2662609.3 0 1102998.1 0 9161824.1 0 979165.4 0 0 2412882.7 1767495.4 0 1747259.6 4914794.2 0 0 2557966.2 0 0 0 472248.7 1248409.8 495630.9 0 4437050.6 0 0 523335.5 0 100833.1 2527496.5 0 270088.3 0 1116121.2 4845525.4 5419055.3 10791228.2 10092331 5100309.4 3479283.4 0 0 0 0 0 0 0 0 0 2376826.9 0 622060.7 337637.2 0 0 0 0 0 0 0 5204229.6 0 0 2922400.4 176654.8 0 0 0 0 0 2377092.1 0 0 0 0 163918.3 0 0 116496 0 3066422.8 0 0 4702706.4 3333121.5 10176846.6 12009326 8117072.6 4858656.3 1007004.4 0 1702027.5 633612.4 0 0 1369257.7 0 656144.5 714103.8 713227.7 0 0 0 760175.5 1404880.9 0 0 624742.8 0 0 4342785.9 5422428.9 633689.2 0 7498036.3 2266822.9 3935365.7 1888469.3 0 1514504 0 2690592.5 0 0 0 1908233 0 0 0 761799.5 0 0 0 3870647.8 5240303.4 11085295.5 10823245 3454738.6 4949681.6 0 0 0 0 0 1383088.9 4281281.5 0 0 0 938617 1499732.8 8844095.6 0 0 0 254865.7 0 4654653.7 0 3434494.5 2901762.9 0 0 0 0 0 0 1344904.2 2300477.2 902069.5 0 0 0 0 0 0 4696859.7 3067728.3 0 4805660.7 5527297.9 6485870.2 9867082.4 0 414.7124_57.9 - - - - - 414.7124 57.9 4 414.8503_63.6 0 0 0 0 3825425 2808856.1 2800793.1 3019958 1626728.3 4259774.1 1240138 1315863.3 2857087.4 1774615.2 2621626.5 2021866.9 2413495.3 142072.8 1855077.8 0 3190975 2696087.2 5925229.3 0 3672324 0 0 1867761.1 77652.7 3063645.7 2019651.3 721935.7 1384957.3 1556269.1 303936.5 853052.7 0 3726643.4 302020.8 0 5447747.5 922839.7 0 5928720.8 13613179.5 4610026.2 2630188.2 3644008.5 0 0 0 0 0 0 0 1783437.5 0 1082208.4 4746193.6 612132.6 1773970.9 1826034.1 1939412.2 2612946.3 3221954.4 690241.6 795386.9 995128.2 1253587.8 1028626 2461499.9 730992.6 894111.1 514554.8 0 0 1137918.5 722579.5 1384215.6 780877.1 148121.8 10086385 0 264461.8 3433428.8 5496712.7 4350177 2042148.2 0 0 3744276.6 392040.9 0 2585048.9 0 10376502.2 0 0 0 0 0 0 0 1798969.8 2426742.5 1313510.3 0 0 1506321 2265150.2 0 1932724.3 1003109.7 0 2517062 2603457.5 2814061.3 1299620 1519579.1 1896744.9 1348072.1 962267 3088013.6 0 3896370.7 2271678.5 0 0 1726927.3 1634677.1 3255127.9 1892739.5 1324800.5 2600755.9 2391859.6 2226430.8 1699495.6 0 1488048 2596221.1 18010179.3 1731678.3 2122965.9 2983938.2 1931772.8 1378221.3 0 0 0 0 0 0 274780.3 468418.6 3732031.5 4998632.1 712018.3 3427458.5 0 1485798.1 126043 0 346481.2 0 2525644.2 2233813.7 3405235.3 3624551.1 1653498.8 2068119.8 2179402.1 231861.8 1865149.3 0 0 3713294.7 0 0 0 0 0 0 0 461357.8 0 0 470976.4 0 0 3157104 0 9638916.4 0 0 2551022.2 743279.4 0 0 0 0 0 0 8082177 3403416.2 0 541943.7 2340504.2 952972.2 74343.6 1000825 0 112620.8 0 4405061.4 1854576.7 17662.7 2266132.2 641968.3 0 3471601.5 2938390.4 1647066 0 0 0 0 6237649.5 300482.6 152629.2 1478718.7 524181.8 0 3004633.5 681957.5 0 2450404.3 3826406.7 1376679.5 0 3279713.8 2360592.2 831308 10426507.1 0 0 0 0 414.8503_63.6 C17104 Costatone M+Na Unique NA 414.8503 63.6 4 414.8689_28.5 0 656690.8 0 0 0 0 0 0 350871.4 182595.7 0 0 0 216162.8 0 0 0 626970.4 198347.2 0 0 1009577.5 196385.7 206423.6 218765.7 0 0 1609636.1 375718.6 200459.8 0 0 0 0 0 0 0 0 0 0 368584.2 0 364868.6 333836.1 299948.9 278823.1 0 0 2649638.9 2549736.6 0 1471103.7 0 0 125383.8 506020.9 0 231922 231426.9 0 0 246095 266226.8 0 183058.8 453740.6 0 190912.7 339396.3 0 202836.8 0 224373.1 359583.1 2400357 0 0 0 0 0 0 168836.7 511758.1 0 223351.3 146307 197623.8 244513.3 0 0 268839.2 244729.1 1029766.5 250360.6 0 2084606.4 0 2206727.7 2373726.1 0 0 2013805.8 0 1274771.9 0 0 0 0 266900.7 0 666195.2 240780.1 0 0 0 278849.6 271494.6 0 743717.2 265289 219952.4 0 0 2610706.6 668527.7 212994.1 239868 0 287670.9 300654.5 142011.8 269571.1 0 150407.3 889878.6 303345.7 0 214292.2 0 274967.5 212585 291098.8 0 328469 0 257554.3 675933.4 2808264.3 0 0 577540.2 1077771.2 0 0 0 0 0 111361.5 0 179678.5 0 0 0 0 152411.8 205459.3 131508.5 185102.1 304716 0 150681.4 147532.2 152905.3 1801420.1 3003774 106717.9 0 0 0 608456.4 0 212569.3 691817.3 1027747.3 1015523.1 461386.1 934771.5 1059506.7 0 114741.3 0 155912.3 142288.1 829168.1 0 0 2392245.9 0 0 0 0 1498997 772913.9 119469.3 0 0 0 0 0 63545.5 753957.3 139991.3 190992.1 214869.8 186676 144192 0 185621.9 0 0 151158.1 121739 2489091.5 618382.7 0 615947.9 86543.3 0 0 0 193780.6 1485858.6 0 0 235835.6 0 0 0 0 0 178683.3 0 0 1861996.9 1557712.7 2064794.7 0 414.8689_28.5 C18966 Bromophos-ethyl M+Na Unique NA 414.8689 28.5 4 414.8965_59.3 8894863.5 20892306 20989197.3 20472065.6 4813459.2 2744920.3 2102941.8 3010444.7 4150859.4 3926170.4 1943493.8 3042411.1 3284331.2 2997964.5 2941813 3339406.2 3155008.2 3606253.3 3363618.2 4154721.4 4401290 2917129.6 2779969.6 2049655.9 4153966.5 17098474.8 16926157.9 7357765.1 3602300.2 2284050.7 4176603.4 3235903.1 5057905.1 2568084.4 3545397.3 2581469.6 3819184.2 4001796.1 3008798 4215071.2 3538758.5 3623349 4479314.7 4884307.5 3419302.9 4241021.8 5678883.3 6274523.9 18388532.8 17937564.4 24228229.6 20199899.9 19978968.5 19901742.9 3435065.7 3551397.4 3890075.4 4833854.3 2280690.4 2217748.5 3149163.2 1231912.5 2992306.2 1810986.5 1767978.6 3021764.8 5101363.3 2379631 2589840.1 3987655.2 3127261.5 6613295.5 4857824.6 3266884.3 20000692.1 19145281.3 2587152.6 2769292.1 3993521.4 3976711.1 3941859.4 1878890.5 4610217.9 3003387.3 2671256.5 4842070.1 4577189.3 1838518.8 4794886.1 5493004.6 1921142.1 3779582.5 13042024.3 1874847.8 4270783 3135485.8 6329617.6 18152299.1 17974955.5 17810925.6 18945850.9 18754509.5 18290537 1625406.8 3883236.7 2409252.4 4084320.9 6804696.3 2855636.4 2819561.5 2473726.1 2418390.7 3986603.3 4187251.9 3700025.1 4173476.6 3400676.6 2410212.1 3712596.9 4537233.9 4336550.4 3527146.9 3992575.6 20038722.9 4729022.5 4583988.5 7711410.4 3274088.3 2277916.1 3139864.3 3011164.7 6020638.1 6286948.9 5007007.6 5143689.5 2114438.8 2277638.1 4468363.3 2882893.3 3682934.4 3581918.1 4276759.4 4133585.8 3778336 5298154.5 2298634.4 23567374.5 22490045.1 19788187.9 18277058.5 19996235.6 11925546 2588914.2 2610079.5 2969264.4 1825727.6 4328017.7 2681825.1 8906257.7 3645458.5 4462193.1 4703585.3 2749511.5 4531422.7 2338919.8 5330446 6019801.5 5865147.7 2996923.7 1492389 2692682.9 2638235.7 3255696.2 19569793.5 14849429.1 2726855.6 4570742.5 2293093.8 4200150 4285853.7 5096615 5164453.8 3131389.9 4445587.5 4487523.3 5058213.8 2267996.4 6743621.2 2314161.9 4763707.5 5611412 3611310.7 6049312.7 5790477.6 3472552.6 2550627.4 25865877.3 25701540.5 14233671.9 17058088.8 19852368.9 18656448 3567988.9 1259939.3 2569064.8 1744394.4 1759282.2 2100123.2 2628230.1 3752183.9 4926580.7 2370790.4 7059281.5 3404797.9 4388639.6 2577429.2 4132584.4 1763755.2 5550213.7 3942304.8 3928490 3708875.1 20273684.7 20812078.1 3615879 4019674 2412459.1 1993102.2 2456255.9 3649427.8 2776800.5 15498948.7 3999838.7 3759267 5341539.5 5084559.9 4414119.1 2446393.5 4570867.5 4666343 2794432.7 3079632.6 3215861.5 19156059.3 17749974.8 15672536.7 6486426.2 414.8965_59.3 - - - - - 414.8965 59.3 4 415.0017_70.6 0 0 283632.4 925145.7 291039.9 0 1286313.4 714008.8 0 0 593972 0 0 0 0 0 0 1738593.1 521958.5 0 0 0 2323038 586247 1754.4 0 182034.7 346012.7 0 664283.3 0 0 397081 0 0 624421.7 499573.8 0 0 264624.6 0 0 0 0 0 0 145537.7 0 411299.9 253481.8 256626.8 0 0 0 605249.3 0 0 0 241324.8 1107154.9 240868.9 0 0 1471279 298397.4 0 0 0 455590.8 0 665837.9 0 0 0 0 0 0 0 0 133701.2 828040.9 0 0 0 226910.6 0 387373.7 446515.1 0 0 1811436.4 0 0 0 203977.6 0 0 256012.9 770643.5 0 0 0 0 0 0 481980 433171.7 0 0 0 0 342413 402611 0 441904.8 0 437697 716906.6 638683.1 351523.3 0 617428.6 0 864501.9 0 434961.9 0 0 0 621581.5 0 1185921.8 1686395.6 0 0 801739.9 405218 0 0 0 369228.6 0 0 460367.9 3194246.3 0 0 0 0 870089.2 398207.2 0 0 437351.3 0 0 0 0 0 0 0 0 367251.5 0 803958.6 0 0 0 862766.1 0 0 0 0 257842.5 148956.8 449526.8 728743.1 0 0 0 539955.5 0 0 0 0 0 0 0 0 0 433984.9 588584.8 0 0 0 0 755131.1 525259.4 474786.2 0 0 322000.3 0 439174.4 0 613343.4 0 0 1069567.9 586157.2 0 0 0 0 998889.6 1394280.9 0 1493453.1 0 145001.6 0 0 0 0 314967.5 0 718372.6 623513.2 0 0 0 0 0 0 0 0 0 553940.7 808529.7 0 0 0 0 262966.7 306404.4 296613.2 0 415.0017_70.6 - - - - - 415.0017 70.6 4 415.0769_59.1 0 0 0 0 0 0 0 0 0 0 0 0 1331216.8 0 0 0 0 0 0 1629707.7 0 0 0 0 0 0 0 0 2169740.2 2357447.2 2046158.9 3833384.8 3889454.2 2346474.3 3654553.4 2777210.5 2107993.8 1664268.1 0 3206804.5 2544164.9 2567962.1 2625644.7 2246355.7 3744174.9 2339618.8 3816747.4 4140711.7 0 0 0 0 0 0 1860385.1 2652812.3 2174749.8 1837011.4 2256067.5 2134465.9 1888741.3 1720749.7 2125225.5 1989732.9 1451538.2 2641445.9 2927399.7 3067241.3 3217693.5 6397496.8 3535603.9 3010158.2 1369317.9 3130568.2 1646274.7 0 2610516 3648211.1 3465244.7 3132187.2 3388309.4 1348276 4858648.1 1550951 2693750.9 2813634.7 2578534.7 3749412.2 3872504.3 3566776.4 2133397.1 3668350.7 3119781.7 2731304.6 3147826.9 3389726.4 3114582.6 0 0 0 0 0 0 1627037.9 3335181.9 2113035.5 3502788.2 3101511.7 3630487.9 3190643.1 3498597.2 1794865.9 3383298.5 2923163.7 3537385.6 3156321.5 3976222.5 2318771.6 1915032.9 3700272.7 3178771.1 4211801.7 4532137.4 0 3049576.8 3360631.6 2532556.5 3060511.1 3493919.2 3591492.7 1671106.5 3453980.7 3244751.4 2791659.5 3353434.5 1068926.9 1831949.4 0 2602512.6 4531504.2 3603944.2 4693054.6 2923997.7 3162819.6 3497805.7 2548861.4 57920.4 0 0 0 0 0 1022371.4 1426779.3 3094240.6 1132925.8 2588374.5 1981922.3 2157845.7 3491943.9 2219768.2 3942035.9 3581788.2 3618290.9 3528883 3939094 3408806.3 3175408.8 1557389.3 1836580.4 0 2337740.7 2766025 0 0 3461667.8 4984153.5 2131512.6 2631566.3 4088743.6 3330945.5 4273496.9 2610657.3 4262685.7 2950194.2 4051779.3 1924602.7 3642156.2 2849552.9 3362127.1 3125674.4 3325062.1 5432400.1 3811277.8 3358310 2483472.9 0 0 0 0 0 0 3751976.3 1775274.1 1863187.3 3441881.9 2644639.2 2907773.7 3013968.1 4100906.5 3512808 2956856.7 2320684.4 2823063.4 3613167.7 2922646.2 3968568.5 4858912.8 4398922.2 3211638.7 3154061.4 3649937.1 0 0 4014001 2883114 3520653 2563288.1 3004284.6 4397061.8 5635670.6 2102273.7 2354402.9 3608623 0 3608617.1 4012197.6 2434397.2 3393220.2 3909079.9 2527283.6 1026919.6 1419771 0 0 0 1084343.8 415.0769_59.1 C04712 (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate M+H Unique InChIKey=UKRMDFPJXIVYCZ-PJMYMDMSNA-N 415.0769 59.1 3 415.106_97.9 7089014.5 3865866.6 5550963.1 4213348.7 7153765.1 3565647.3 3229135.9 3100388.1 3051427.4 2996070.5 2956492.4 2933101.1 3752172.4 2885480.9 3351068.2 2926855.8 3653246 3866718 2455373.2 3545197.6 3254221.1 3281744.8 3394297.7 3488321.7 3288582 2884430.8 3019547.3 2952195 4138086.4 3752515.4 3180832 3482170.1 2646504.1 3425562.7 3955487.7 2780351.6 2840538.2 3471285.2 2741981.7 3528008.1 5367742.9 3598173.4 3782668.7 6960358.2 6198584.5 6962332.4 7746499.8 6717222.7 2794644.8 2377778.9 9938579 9144961.1 3136510.4 2623195.3 3513771.2 3362694 2975416.1 3904407.1 5234025.3 3636413.6 4984990.8 4628625.8 6547549.2 3493752.6 5815512.6 5666942.1 4023522.7 3978088.6 5724627.3 8486719.4 2658641.8 2874027.4 4987475.4 5036124.2 4632708.2 3949890 3721744.8 6001626.3 4094023 4406974.9 3694564.2 7845487.8 8990615.9 4286140 3407646 3212549.2 3849333.4 4550438.4 3909689.3 3470642.5 3798855.1 2659070.6 2951340.8 4645512.1 3886869.6 3576201.1 6466153.4 2436366.3 1777505.3 4382161.5 5142823.6 2704073 2824970.4 2866917.7 4665925 3371595.5 4789292.8 3527142.6 4622531.3 6854352.3 5644892.5 6231899.9 4674386.7 4686919.5 6545139.3 4603820.4 2790376.9 2563367 3420718.2 2676000.3 9362663.1 3108208.2 3177956.5 2975706.8 3519672.5 3541315.1 8162232.9 3595391 2579778.4 4708096.5 2497489.4 2670359.9 3595191.1 3469979.7 2982233.3 2251028.6 2028285.4 0 2234135.5 6934933.5 3594159.5 2094723.5 3581326.9 2725197.4 3724886 5094585.1 5550896.4 4503566.8 0 3616915.9 4665962.9 0 6205988.3 4926814.2 0 1005502.1 2455737.8 4415441.2 5259908 4527195.9 6011362.3 4562156.5 4880026.5 2632842.9 2183457 5903048.4 10166123.4 3609993.4 2225108 4533214.1 0 5741817.7 2950531.5 3007006.4 380020.5 3283913.9 4647951.6 3275876.4 4573921.8 6177310 4659754.4 3458443.9 2158234.6 4012437.9 3936666.5 3434073.7 4077745.2 2912234.3 6814151.5 4232519.6 4507380.8 4183429.6 3975666.4 2975848.4 2380180.4 4211916.3 4570610.7 3825311.9 3271429.7 4486335.8 2617022.1 2747497.2 3980473.3 5006010.3 5665895.5 4198320 4979680.6 4464711.7 4275396.3 4060962.5 5171315.2 4778220.3 3930779 4968357.5 4490993.7 6606763.9 3950866.7 6493341.5 3272229.2 3509322.4 6433205.3 4493190.7 4484047.6 3307717.9 5723245.3 6008549 4543695.1 4419603.3 2980155.5 3691688.7 2853465.9 8389601.7 3999218.7 2767304.4 7677541.4 2381752.1 2275664.2 3564304.1 2140486.3 2827277.8 1916766.7 4984661.3 6585943 1001966.9 985099 2003047.1 4877156.9 415.106_97.9 C12383;C18444;C18632 Premithramycinone;Pyrazosulfuron-ethyl;1-OH-Nogalamycinone M+H;M+H;M+H Multiple NA;NA;NA 415.106 97.9 3;3;3 415.2116_26.8 371176856.6 493988030.8 262963215.9 244952270.7 494362782.2 508360226.4 454511125.7 609428257.1 585811753 547376538.9 413435448.4 468667652.9 504765825.4 669813660.4 531538294.5 495929314.4 648771136.1 677642611.8 427170122.5 804068206.9 644186951.8 542567617.1 605688288.2 412541687.3 1316354049 291424590.9 276983240.1 851897800.7 526244864.1 698581791.1 723523892.5 564026153.2 503215722 583819952 504509267.8 608631385.1 835588216.8 557277812.6 556593599.4 732898498.2 401340790.9 442667232.1 507345267.1 581297466.3 407546765.6 454389721.4 463669423.9 350289550.8 286465167.2 280402893.9 426943568.4 447667470.5 406703311.4 409102826.8 638726814.6 488239830.2 614243728.8 569927989.3 527805921.8 631218397.1 568507485.9 725364540.4 533633385.5 532710524 660261792.5 596543311.2 377869259.2 557090577.2 450114717.3 927303293.2 771002063.6 770523662.3 410269558.6 580522394.5 286771016.4 284701685 1298762880 373382777.2 742500584 614299821.1 752010281.4 553265772.1 639277377.7 447063990.1 317686910.5 434460764.4 558764563.6 404439755.6 720765696.9 496660047.4 427429041.7 520803448.1 700049707.3 536477236.1 374076009.4 471276582 511289161.7 278850713.5 270545266.1 677811086.5 412183969.9 336665207.8 412313183.1 665100631.3 538985567.9 490108307.3 513872848.6 343677937.3 635463209.6 1056929652 573164733.7 769938242.3 773799131.5 814275607 548391052.7 553664974.7 393826681.9 674404822.5 617580316.2 526720349.9 582878805.2 536892965.9 415437593 304477391.6 451727171.2 368860320.1 257677034.7 792435505.2 386671258.4 391660137.7 391427817.8 425867014.8 410781366.8 469087599.5 518720748.3 724048665.8 529992595.3 108623057.6 985736542.4 496752394 695614065.4 513922666.5 507842860.7 631964495.7 459030800.6 611845209.7 360371154.6 339664973.4 413229067.2 403063473.4 206531443.3 287742332.3 517964807.3 645365795.3 393217741.5 742400505.5 435717518.8 977419832.6 374376898.8 547929405.8 514611777.4 512173979.9 551661712.8 717539020 331874338.7 702002761.7 516400854.8 407628592.6 410166031.5 610150411.6 581057421.4 408215339.1 522949385.6 322436143.8 391636119.1 410086353.1 754380023.9 605779035.3 565373256.7 897516060.6 557088365.6 504479752.8 619716385.8 524668707.7 780488597 547801655.1 652734638.8 502325206 1235142724 535753029.7 371461510.2 649381518.1 510156747.6 456028577.6 585407028.2 420882160.4 369605030.5 287244006.1 638750870.5 641176585 361966322.9 341720167.9 371926288.6 673753426.2 730014454.3 419981942.8 598083892.8 689111198.9 456343885 430508266.2 923769972.5 404000331.1 422036986.6 819330449.1 424763937 484863790.5 440685575.4 531834567.8 679979253 839929300.2 722891422.3 425446534 199334807.8 182810967.5 560185915.6 574458165.8 557670181.3 403841607.2 701663266 557598744.1 897960092.6 545145527.8 572955909.6 688428526.5 274334041.4 685164799 308596076.4 755524432.9 775318934.6 408498059.4 412258387.7 437269539.9 629718724.8 305169970.1 337937072.1 451289224.6 352645180.6 415.2116_26.8 C10658;C12512;C15382;C15440 Magnoshinin;Eplerenone;Estra-135(10)-triene-36alpha17beta-triol triacetate;Estra-135(10)-triene-36beta17beta-triol triacetate M+H;M+H;M+H;M+H Multiple NA;InChIKey=JUKPWJGBANNWMW-VWBFHTRKSA-N;NA;NA 415.2116 26.8 2;2;2;2 415.2726_25.7 0 56784161.9 75259725.2 85594608.9 346613952.1 367720626.3 37851562.7 38265559.1 38894614.7 37822072.2 241812837.6 37773887.5 0 0 37768446.4 0 0 37656929.7 45780102.4 0 0 0 40350051.3 0 42877390.4 76422352.4 71758332.1 612936817.7 377346426.8 396237694.1 763558838.1 37804405.7 37910475.5 0 0 39019846.2 0 39033985.7 0 0 39273769.1 39837874.9 37750521.6 39257047.2 0 0 0 0 70396871.6 72318365.3 59459560.4 339761604.2 23823126.1 197263063.9 0 265754434.5 0 218544012.1 628020411.7 249386468.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18607518.8 14141069.6 516155080.4 0 280705230.4 232757343.9 438878144.1 195199469.7 376305896.7 162615228.8 195815985.3 334260512.4 0 136533352.1 0 0 151514919.6 0 0 0 0 0 0 18270301.2 14209144.8 271168523.6 141884070.2 77682893.4 87486764.2 308406929 315592248.7 75755104.3 88498772.6 234114865.2 0 958029251.1 179115242.4 465253832.5 219707777.2 236926534.7 163496414.6 526952052.7 0 0 0 0 265801807.3 225922333.9 177666286.9 16449242.6 70478857.1 52734799.4 65347657.6 0 97437900.3 223628609.1 63816504.6 114795491.6 65672451.9 361980483.6 131282831.8 212158976.9 143006327 0 0 0 0 0 0 0 274149837.3 165859857.2 20349849.1 26236555.7 6784947.8 34191717.5 41400108 51122175 17200837.6 224287261 266939910.1 18159253.6 15720138 201927569.9 16464198.8 16216252.7 16042616.8 15541442.5 0 17948845.1 160386647.3 16505512.5 16069358.7 15680944.5 0 19691326.3 15573442.4 16699779.9 452129381.1 43237287.6 48942352.6 266011579.9 246357100.3 16167992.8 349440748.5 855816833.8 188912681.8 0 15840188.3 177205770.8 347440044.6 181377560.6 211002334.5 247474170.6 756183006.6 16755659.8 15694427.8 199872508.9 16806449.9 18221667.3 346181803.3 147012770.5 46103726.2 34539962.4 30971654.5 207125737.2 15778383.9 15350072.4 103278179.2 406172944.4 672758661.4 169054869.8 0 0 263671168.8 372739223.5 268283155.1 110020816.1 117658763.8 739784572.2 113188317.1 143623158.1 385115884.5 228323241.6 0 246744827.7 205899681.1 219302594.2 16566878 10623944.5 0 0 0 0 0 0 0 303559188.8 0 0 0 0 162909435.4 219154748.8 346718681.1 0 103759660.4 131460910.2 361147568.1 56095922.2 17634012 0 0 415.2726_25.7 C14488;C15127;C15370 21-Fluoroprogesterone;21-Fluoropregn-4-ene-320-dione;6alpha-Fluoropregn-4-ene-320-dione;6alpha-Fluoroprogesterone;Androsta-516-dieno1716-bquinolin-3beta-ol;1617-(32-Quinolino)androst-5-en-3beta-ol M+2ACN+H;M+2ACN+H;M+ACN+H Multiple NA;NA;NA 415.2726 25.7 4;4;4 415.3034_30.7 0 0 1303254.6 1795243 4234443 0 4799989.9 0 150941.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3449378.6 5839731.9 1137046 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5299740.5 0 0 2386031.8 769819.5 0 0 0 0 0 0 3659848.2 0 0 0 0 0 1286783.2 0 0 1590874.7 0 0 0 4061154.3 0 3336388.4 3131165.1 0 0 0 3954106.3 0 0 672236.9 1620407.2 0 0 0 0 0 0 0 0 0 11392744.3 0 0 2565385.2 0 0 0 3588800.8 0 1381349.1 3820107.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3273339.9 0 0 0 0 0 0 0 1029125.2 0 0 0 0 6287219.2 0 2817965 1325441.3 0 0 0 0 0 1352827.6 0 0 0 0 3728974.1 4975337.3 3289844.1 2160441 0 17664921.5 0 1917566.4 2057458.1 0 2412524.3 2103578.2 0 1795533.7 0 1166597.1 1396442.6 0 2581745.5 0 0 2922919.5 0 2753240.4 3550888.1 2008929.2 3178862.7 0 0 1568552.5 0 0 0 3356643.3 0 0 0 9598926.8 0 0 0 0 0 3215618.5 1470971.4 16895401 0 0 0 0 2670250.3 3429569.3 5256405.5 0 4929072 855196 0 1459625.5 5244184 5470469.3 0 1442659.4 6814028.2 0 0 0 0 0 0 978856.7 0 0 0 0 0 4887592.4 1284696.9 42161.6 3621188 2169826.1 2160705.7 0 0 0 0 1076473.9 0 0 0 643382.3 0 0 0 0 0 0 0 2291304.8 5702024.2 0 415.3034_30.7 C17711;C17990 Sannamycin B;Istamycin A0;Istamycin B0 M+2ACN+H;M+2ACN+H Multiple NA;NA 415.3034 30.7 4;4 415.3202_27.2 4315689.9 5700670.8 15985852.5 5745323.8 7096123.1 6336621 6110141.6 7669619.8 8288198.7 9647047 14938781 8580073.2 0 6451635.8 6719678.9 7958544.1 8798306.5 8296896 0 11017150.1 8562466.1 9882532.5 6226538.7 15831708.1 6607563.4 7853079.1 10327451.8 8821911.4 8610207.7 11059579.8 8972053 7430989 72905257.1 10385838.4 7532927.3 60768708 13134496.5 6919415.6 10479821 8322857.4 6328534.4 10322810.2 6930711.3 7457918.2 10549272.6 7626666.7 9665398.3 8137500 0 0 6246888.3 0 0 0 10266548.3 0 8231937.5 14125925.1 8974428.2 8975123.5 11512992.3 17697071 1450206 11258163.8 12886637 23069646.4 9894576.5 12923710.2 7421507.8 0 19449673 19456241 5684335.5 16079942.1 2130273.2 29697350.2 9247628.3 8574626.7 7050107 7798626.9 5121781 1725233.6 13826977.6 831476.6 4151037.7 12507557.5 0 11766856.2 8276498.6 0 0 0 0 6130477.2 1905219 8292662.9 7623505.3 0 0 0 0 0 0 6773174.5 11088257.8 9502847.2 5386715.7 9809004.3 13578056.3 3495877 3551297 4265314.9 4600998.4 4548535.5 36395983.1 0 13435987.2 26613400.6 11751546.7 6764515.5 1950903.7 36883685.3 15012355.9 0 20260953.3 3705734.4 11466172.5 8015095 21902331.7 10195010.6 4451965.8 17068474.5 22736716.7 11577926.5 11701494.2 8257131.8 3697367.4 0 3778014.9 14422874.8 5172556.9 4301458 1420484.9 9196789.6 11972627.7 2724122.7 0 0 1533050.2 4787313.8 1948019 0 5548240.2 5644105.1 9729561.4 543153.4 6991353.1 12970581.7 12183410.7 5773995.6 18359037.8 16505262 19322712.8 7650620 19867539.4 12241079.5 6910273.3 9770613 12790117.7 4389385 5934820.4 11461694.9 15242820 0 0 19908770.8 31589172.1 3112867.4 12130279.3 0 5454870.5 3407851.4 10137129.1 22507494.2 12012390.6 11681607 3619122.5 15381473.1 0 7140985 12691920.9 6275985.6 11702782.3 13274690.2 6376144.2 2689928.8 0 0 5350998.4 0 0 0 9269808.9 5873323.1 4434074.4 11949431.6 13420503.6 13514895.8 9581060.7 16501485.6 8745666.1 13252791.1 6396692.9 5837478.4 0 3864165.5 16172747.8 15452254.7 0 10504110.7 25755318.8 16250974 0 0 0 15512931.1 13564168.7 0 0 20355075.5 20343499.2 23137295.7 0 0 0 3608069.9 933652 14846210.4 23770636.6 14075751.3 9720581.4 12356310 15675306.2 0 0 0 0 415.3202_27.2 C08898;C08918;C14994;C16509 Diosgenin;(3beta25R)-Spirost-5-en-3-ol;Yamogenin;3-Methoxy-16-octylestra-135(10)-triene-16beta17beta-diol;14alpha-Hydroxy-5beta-cholest-7-ene-36-dione;Diketol M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA 415.3202 27.2 3;3;3;3 415.3417_26.7 13558427.7 9952697.4 0 0 19078601.5 18828730.7 15200761.2 17714625.9 18252133 20910083.3 10133153.4 18042747.1 22954835.9 18795696.2 13099896.2 21815004 18027872.8 18614537 18810948 24165903 31364948.6 24049941.9 14352881.8 16200054.3 23090833.3 0 0 17754315.2 22693545 15704944.3 32541474.1 13942021.9 15056808.7 20029028.4 13177871.3 15368914.3 21701667.2 25201010.9 16619247.9 26014031.7 13347966.5 18134953.1 21884844.1 31434187.3 22249373.9 16536664.3 21896096.3 18799108.5 0 0 0 7641468.8 14028437.1 7567562.7 17972785.8 16190621.8 23352526.9 23620370.6 14382673.7 21068485.9 16709937.3 18490474.4 17249067 19208454.2 19687666.4 20484508.1 13587043.3 19546066.9 24304521.2 27352249.5 21282349.6 20669107.1 20041238 29826583.5 0 0 14470250 20955809 21240282.6 27255138.1 16504920.8 16849277.3 17836749.7 15694237.4 14743540.4 10249543.6 18965384 19552859.4 22485526 30922791 21424365.3 29038336.5 19195166.7 18596010.9 19463182.4 19323569.7 25256279.5 0 0 0 0 0 0 22921606.6 30418368.6 28935978.6 17271413.7 16067681.4 24216181.7 29876464.2 16347880.4 18479829.4 16957684.4 19712766.6 19259868 14464496 19953648.7 19327256.1 20963856.1 19237178.8 12971312.1 23889266.3 18906844.2 0 18466249.4 19783415.2 12662435 24876525.1 18529084.6 24139083.4 19521914.2 17444070.7 14876382.6 14564754.9 25810506.4 23757300.1 19991594.7 0 20618740.7 19503104.9 15642690.4 19508540.1 14711331.9 12352123.8 18203790.5 19100440.9 4164526.1 0 0 6156494.5 6458928.5 0 19402820 15539191.5 13542921.3 18503147.1 21799133.2 18777934.7 20847883 22101460.9 21586099.2 18176419.7 18096849.8 31317220.5 16838642.2 18847523.2 24325489.9 21497480.8 17147597.5 20411063.6 19707998.7 17639138.2 20027729.4 0 0 16889935.2 22607233.2 18334989.7 28918486.9 20972311.3 19496672.2 17169119 20074325.5 30592320.1 26077922.8 24545400.6 20823486.3 21001150.2 19363630.8 21418300.1 18835249.9 23307952.1 22789752.7 22526434.6 25267252.6 18728502.7 6797373.1 0 9275724.8 28344592 0 0 17084396.8 14952464.2 12403826.9 14569723 16481375.9 16182716.8 16706893.1 19400051.9 27420929.4 25085046.2 15804155.1 17643951.8 19752032.7 22684816.3 23629604.2 27351461.2 19863262.3 15124975.2 21105286.6 17247592.7 0 0 12637714.8 16062086.5 11974950.5 16320229.3 26831070.9 13658380.3 26344111.3 24692066.6 15459794.9 22976346.1 0 21219346.1 13704387.9 22390896.1 15588937.5 19146993.7 15947899 19264842.8 24704812.1 0 0 10262536.4 18338944.4 415.3417_26.7 - - - - - 415.3417 26.7 4 415.3575_25.9 1812007.7 3222346 6973321.9 8621432.4 880529.7 0 4578892.5 1399767.4 4327210.2 5434408.6 5167389.6 1598388.1 0 0 0 0 0 2141940.8 12137411.8 0 0 4357345.1 4515834.4 0 847566 6644995.8 7024295.7 9830328.3 3617239 0 0 3196888.6 17745253.4 0 0 15210771.1 0 0 0 0 461614.5 0 3942587.1 0 0 3813704.3 0 0 8511622.5 0 11597371 11826714.1 0 12654202.8 3422541.9 0 1163407.8 1416491.9 0 1331284.5 2587484.5 2659660 0 0 0 7477684.3 5868629.6 4008271.5 3371222.1 0 2083828.6 0 2890697.9 0 10876181.6 9832662.5 0 3082761.2 3927890.1 0 0 0 3584232.8 0 3925377.6 5589740.1 0 0 0 0 0 0 8202875.4 0 0 2746982 2032260.9 8248195.3 0 20236840.7 7961439.9 4465379.6 0 0 3654044.9 0 3696140.5 0 4883100.8 0 2165600.5 0 0 0 6560179.8 0 6338799.1 0 0 3755996.4 2219822.5 17783830.3 5892743.7 0 4303030.5 5647163.2 0 0 3491707 0 2618576.4 14237790.7 6745379.4 1815088.7 2453642.9 3610311.2 0 0 0 0 2822678.1 3285764 2917651.3 4152549 0 2287672 0 0 18818834.4 13120296.7 0 8685345.8 1596580.3 0 6355492.8 4098820 0 4526907.4 4220520.7 0 1822621.5 4408682 1760796.9 3834643.6 0 2995401.1 4576702.3 0 7074510.6 0 4715377 0 0 0 0 4490293 3850535.4 2025534.7 0 2778200.3 7594355.3 0 2185407.6 0 0 0 3983413.1 0 0 0 3595317.4 0 0 0 3915412.5 2510020.1 6171248 22408136.6 6194386.7 0 8821785.2 6701103.2 3087387.8 5169004 5749660.7 1847094.6 5553359.1 2327683.4 5311029.9 0 0 4440263.1 0 26356794.1 4080229.6 2984738.3 10610138.2 0 2299124 6629252.7 5292217.4 0 0 0 5968080.3 4595649.7 5029521.9 4298369.6 0 0 3365704.8 2703442.9 0 0 0 0 1540664.2 3727109.7 3553806.2 3764678.1 4613586.3 5534397.2 0 0 0 6230633.2 2577298 415.3575_25.9 C04416;C15796 5alpha-Ergosta-722-diene-3beta5-diol;22alpha-Hydroxy-campest-4-en-3-one;(22S24R)-22-Hydroxy-ergost-4 en-3-one M+H;M+H Multiple NA;NA 415.3575 25.9 3;3 415.3783_26.3 19414972.4 19637924.8 23704504.4 23347492.4 31100560.5 25245960.5 21145918 27591378.3 30574589.4 42039945.3 18328454 30254584 35636644.9 25034786 25049056.7 37238914.6 33966270.4 35844980.9 34899074.1 47341482.2 51458843.7 38647295.7 22816933.7 29683937.5 38409435.4 20926496.5 22222113.3 34520143.1 35193111 18617545.4 43459150.3 25792814.2 25368188.3 45145919.3 21550437.6 20112679.3 37207388.2 40173537.1 26483175.7 36064794.9 22278587.8 30436746.4 32228076.6 32367972.6 32545098.7 21315109.4 35440921.6 21327853.4 26946800.7 26657436.6 21359755.6 17819571.6 20754894.4 19819698.2 33952232.4 26969466 44025063.4 46447775.6 15979307.6 31342985.2 30803693.8 33083786.1 26572573.2 33304746.5 35499610.5 39995805.8 18416117.4 30090624.3 33250420.4 48516484.6 36079538.8 41126753.6 28035791.5 40501980.3 23096614.7 23074754.6 28042851.3 28038052.5 33167292.5 40867377.8 25996004.9 27463948.9 27579302 27730489.7 26590887.2 16820711.3 29723634.3 30530867.7 33231275.7 35782423.2 24766617.1 30276207.3 32372306.6 36643462.7 33937626.5 29847054.4 32158747.3 17159388.7 20289252.6 12644387.9 12119597.6 13522649.6 15848381.9 23100830.8 41328816.3 36024074.5 33285854.6 34813016.6 40208872.9 33160735 24744616.8 28398517.6 28370772.3 32576594.3 37137206.7 28542169.6 24948291.6 28382506.1 39888974.3 34120439 24821852.6 32234359.3 32060175.3 18468058.7 34485101.8 42888338.3 9661157.2 30580996.1 39203455.1 28408091.8 26554744.3 35058951.6 31350900.5 31751830.2 34474971.7 31137846.5 34372584.1 0 32720401.4 35073324.6 27462601.1 38692089.5 24098512.9 27761919.3 27551305.3 36531493.1 11864192.3 21567838.5 15172946.3 15966176.2 11034907.4 16433181.3 29015843.1 25569339 22216830.7 26014121.7 40283385.6 31731958.9 32963063.1 41383395 22521598.8 22975086.8 29279364.9 46366421.4 31069848.9 32763244.4 37184571.1 39548242.1 25268608.1 36153114.9 34791208.5 28082662.6 23740989.3 23172783.1 32507950.3 27596609.1 41442065.3 29837288.4 48859031.4 24524075.7 24325970.3 26880425.9 32462705.5 40143003.3 37981767.6 36936949.2 31449973.7 28773597.3 25480815.7 37000306.5 21339202.2 28822234 26530508.8 35481816 42110295.4 28368494.1 16851389.7 21176559.3 17774720.9 15938325.6 16733766.8 17866068.8 37318429.8 24697841.2 19877279.9 35304396 32073846.8 29095454.5 25911409.7 39768244.3 31232599.5 30756793.7 23888984.8 24551685.7 34559747.2 31510527.8 36456859.6 35685332.3 43026786.7 28761628.9 36887803.1 29063586.2 13513646.6 15870950.5 24923702.6 33300367.3 26960843.5 28736119.2 42002651.8 31944801 47243745.5 35985293.4 34804784.8 31920202.2 0 34356954.8 23382724 28324140.8 29311124.1 37202544.3 28856189.5 32560853.8 30241133.7 13259229.6 14828678 17950360.3 29648866.6 415.3783_26.3 - - - - - 415.3783 26.3 4 415.8905_59.2 0 1330540.4 1603792.1 1844056.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1408394.1 1605411.5 958904.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1171440 1332111.3 3042570.3 1885628.4 2630859.5 1772668.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1047558.6 0 0 2631788.1 1521069.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 955392.5 0 0 0 415543.4 1572924.8 1684640.4 1992857.3 1757001.8 1609062.7 1663909.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1698258.7 0 0 0 0 0 0 0 678110.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1746543.7 1550803.2 2660029.8 2334577.5 2168476.5 894798.5 0 0 0 0 0 0 766069.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1595109.1 1967723.1 0 0 0 2373244.1 0 0 0 0 0 0 0 0 0 0 0 0 0 790531.3 0 0 0 1865521.8 1668935 1200071.3 1808765.4 1189120.4 2890336.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2138473.1 1674582.4 0 0 0 0 0 0 0 841122.6 0 0 0 0 1151914.8 0 0 0 0 0 0 1384790.6 1740271.5 1806550.9 0 415.8905_59.2 C19916 Halomon;6-Bromo-3-(bromomethyl)-7-methyl-237-trichloro-1-octene M+NH4 Unique NA 415.8905 59.2 4 415.9209_68.8 1560612.5 0 413170.6 690353 479264.5 1004040.4 1112420 1556439.3 654049.6 3400058 1140971.8 876716.7 773547.2 794560.8 1290311.3 729914.5 762220.9 804614.4 5713613.5 813120.3 792525.7 586291.4 0 1047293.4 930551 232659 0 338673.7 3210615.5 1825781.2 834005.2 1768699.9 717799.8 572658.3 1409122.9 1309111.4 958939.1 873430.8 772476.6 839573.1 792662.5 870757.9 1148726.9 675895.5 0 2263000.7 2029560.5 523587.6 263295.8 262769.5 0 0 0 0 412025.9 675256.9 478920.7 518249 2232821.5 2321858.3 4974392.8 1294314.4 751295.5 410561.3 1084865.2 0 641620.6 1937340.6 442781.7 2885714 2171816.1 331987.8 1132465.2 1606465.2 0 0 495758.4 439225.6 625563.4 1469669.9 0 1370310.9 3491428.2 478559.9 759931.5 1751263.3 511744.8 0 499248.7 0 954346 0 1247895.8 1807333.7 583207.3 0 474942.4 2053485.4 0 0 0 0 0 2496443.4 2001511.3 2344426.4 670914.9 410893.9 1267962.5 300636.4 0 1612170.6 383097.8 2049382.1 951940.1 0 1711546.2 421938.3 630745.6 490675.1 683450.4 1136643.1 2397877.3 0 745064.4 711855 2332225.2 1109279.7 479322.6 1444018.5 419995 3473808.1 1911768.7 582373.4 381761.4 758068.5 543742.9 0 636058.9 250278.6 206579.6 586662 2410361.3 4103584.1 278345.6 192051.9 0 0 0 0 0 245362.7 332796.1 1223958.6 814765.3 833802.5 970392.2 352924 4106542.5 2040067.7 601246.1 760140.7 717270.2 1029756.9 1011182.3 1025314.8 755935.1 1876836.1 1004637.4 1246215.6 745909.2 670514.8 2609740.5 0 427502.8 1353073.7 767405.6 479733.2 436123.3 791685.1 817383.2 834634.3 1114308.8 886624.5 2657336.9 942310.5 0 1469209.8 0 557022.2 596228.4 799603.8 387089.8 4300478.1 1231702.2 681441.6 190299.1 0 2124457.1 0 0 0 642926.9 825786.1 1448225.7 593168.5 0 829052.2 650503.4 2562258.2 367736.2 1191801.9 5289786.8 0 2424037.6 3683835.6 2136406.1 2559509.6 547205.1 482291.8 568853.5 1516786.5 0 0 703059.1 611132.1 1294396.9 1036251.4 702226.8 1502008.5 800652.2 1276310.8 972983.8 693508.2 0 474986.7 1746104 515678.6 489517.6 717174.7 644854.4 677050.8 784564.6 0 0 0 623066.4 415.9209_68.8 - - - - - 415.9209 68.8 4 415.9837_69.2 0 0 513329.7 0 0 0 0 0 0 0 0 424199 0 0 0 478090 0 0 0 0 0 0 0 0 0 0 0 329070.1 0 0 0 0 0 548908.2 0 402600.5 0 0 0 0 0 0 0 0 876576.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397026.7 0 0 0 332569.3 0 0 0 0 0 0 0 0 320001.8 0 0 0 0 0 0 0 0 0 0 643258.3 0 534415.5 340472.6 1468349.2 0 0 0 1013947.6 0 0 0 0 0 0 0 718916.8 0 1725173.4 0 0 0 0 0 0 0 0 0 0 0 0 440128.1 0 0 0 0 0 0 0 0 0 0 477840.1 0 0 0 0 0 515743.1 364774.1 0 0 428224.9 389249 0 0 268411 0 0 0 0 0 0 0 0 0 0 0 437000.6 0 587572.3 171305.3 0 0 0 1146599.2 0 0 0 0 0 0 0 840231.6 295565.9 381860.2 0 0 0 0 0 0 0 0 0 0 0 0 0 601186.1 90858.7 1014048.8 0 0 0 0 0 263778.4 0 0 0 0 0 0 0 0 0 0 0 0 0 475261.9 0 0 0 0 465743.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1177148.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 415.9837_69.2 - - - - - 415.9837 69.2 4 416.0183_67.4 4718614.4 672701.2 1234831.4 795670.8 1664038.9 2210691.5 3113333.6 1054250.5 3056724.9 2134958.7 1078480.8 1457645.7 4784560.8 1024775.6 665558.8 2507061 1386493 3813674.7 2934228.2 3174259.8 4386197 3857232.9 3499945.3 1114919 2908928.4 722533.6 735577.1 1532809.4 3833954.8 4097623.3 3615931.8 1923754.7 3695142.7 2198320.3 3749039.6 2583855.1 2012334.1 5205233.7 4135089.6 2558158.1 3069678.2 1865477.6 1591236.8 1681134.4 2794254.6 3833995.3 2124145.9 2322910 704507.9 997268 1332655.3 921171.9 1773493.2 0 2860146 4604668.8 3364930.8 4131404.7 3042352.4 4364280.1 1614410.8 804006.4 3881717.7 1395147.4 2631992.2 5658959.5 4380325.9 1148544.5 1780716.7 5052894.9 1406548.5 1942868.7 1948806.9 2014950.5 1241936.1 895448.8 2365610.7 2583362.6 3121396.2 2574176.6 2789040.5 3336577.3 6280891.8 826827.8 3540394.6 2668780.4 2180707 2141484.3 3815504.4 1427086.2 2841450.2 2060282.1 1910939 2002515 2310345.5 2280915.5 2788010.5 754614.7 999476.2 846902 1037360.5 807641.6 794371.2 2384696.2 6991618.1 1574918.2 3056938.9 2770064 3631470.7 2670764.3 3987909.3 2246887.5 2795019.6 2800861.9 3541951.8 2675519 3484204.5 976897.3 2196465 1821987.6 1784218.3 758685.9 2612429 716585.1 4430598.2 1608960.4 5845961.9 2254660 2371074.7 2999753.6 1942857 2595082.9 3588289.2 3707434.7 3810977 1009538.8 1987188.1 0 1626061.5 1782353.8 1538071.3 2035311.6 1376643.6 1606088.8 4024905 2839541.4 2673741.9 1572791.2 1074110 851164.3 664192.2 388709.4 2654619.2 2211825.5 6692035.6 1205039.1 3393657 2170802.1 3895752.5 2372467.6 3911748 1437648.3 2339442.8 1609440.2 2638817.8 3733458.5 2135584.9 3483582.2 1401460.4 3173272.9 2991896.1 2060943.4 1398584.6 670713.8 1473042.5 2213503.1 2284187.3 4361031.6 2811240.5 3621903.6 3963456.9 1846192.1 2220499 1816216.4 3090119.7 3338111.1 3035070 2081443.3 1944441.5 4858281 3883146.4 656207.9 2402934 4098334.7 3212796.7 2476324.6 793108.7 813303.4 866591.3 950560.8 562933.4 1731159.1 4372035 1859538.5 4280278.7 3396790 3338908.8 1506436.2 2520917 892230 4192802.1 4541173.3 2979113.1 2900986 3396533 3213013 2029205.8 3216047 3923329.9 1777315.3 3874549.8 2521781.4 952496.3 877242.6 2721233.1 1275921.6 1558002.3 532382.6 2448987.3 3113263.4 3000646.6 2447524.7 2437936.5 3185629.2 0 2730506.1 1221620.8 1854996.1 1664312.2 2742436.8 1655056.6 2491234.4 871193.2 2452508.1 503460.3 6983153.5 2197019.6 416.0183_67.4 C13852;C19029;C19140 Sipatrigine;BW619C89;Fenazaflor;Tarzol;Phosacetim M+2Na-H;M+ACN+H;M+ACN+H Multiple NA;NA;NA 416.0183 67.4 4;4;4 416.0733_62.2 0 718675.9 0 0 0 0 0 1710434.9 2308124.1 0 1378060.5 0 0 2176745.9 1534451.2 0 2802354.1 0 0 0 0 1112331.3 0 0 2540687.3 0 0 0 0 0 0 0 0 1540684.3 0 1087589.3 0 0 0 2978309.5 0 2394791.4 0 0 2558513.8 1067561 0 5428277.7 1392532.3 0 0 0 292092.1 0 0 0 0 0 0 0 2989834.5 0 0 0 0 0 0 1626047 4128101.2 0 0 2091319.5 2347313.1 4262682.8 0 0 0 1580811.3 1918070.7 0 2864828.3 0 0 2721897.9 1418785.4 2238449.4 2046816.6 2668429.5 0 2334440.3 314321.5 0 277082.4 3155684.2 1499028.2 2253956.2 0 1400074.8 0 292607.3 0 0 0 0 0 2163990.2 0 3446491.7 1332777.4 4607314.4 0 0 1185961 513218.5 0 2928894.7 0 2278198.7 0 2579078 1865449 1950108.3 0 0 0 2974414.4 0 468394.2 1275088.2 0 2397488.1 0 0 0 0 0 0 0 1947708.7 2020326.1 1753269.4 3810454.3 1770274.1 0 0 0 1392521.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1871783.6 0 0 0 0 0 0 0 0 1761918.4 0 0 0 0 0 0 0 0 0 0 2362843.2 0 0 0 620021.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3056687.4 1505228.3 2386155 0 0 1382185.1 2953365.3 0 2490517.1 2248626.9 0 0 2540367.7 0 3073610.4 0 0 0 4238606.8 2332067.6 2751258.1 0 3098757.1 0 2096184 2362752 0 0 2006472.6 1975744.1 0 0 851592.8 2236324 2648151.2 2183496.1 0 0 1215836.3 0 416.0733_62.2 C11754 Cephaloridine;Cefaloridine M+H Unique NA 416.0733 62.2 3 416.2149_26.5 97856780.3 127705690.4 66292255.9 66656360.1 129929321.7 132143634.8 119662359.7 161192243.9 154157183.4 141849931.8 107689008.7 122781856.4 130080958.9 175160243.1 140405798.5 129378502.4 169068650.1 176187883.3 112457003 213447665.1 167821791.5 140980112.5 159436584.6 111424824.6 341785744 74959888.1 70700788.4 216033247.3 135214176.9 180908152.1 187902158.8 146772352.6 133077347.3 148479262.5 129913119.5 161266778.2 219492184.1 143083685.7 144120411.3 192988233.2 104535114.2 115268082.2 130755195.7 154727537.8 108480121 115848093.1 120789968.1 92851219.4 73207161.9 71970271.7 111564805.8 107344160.3 102400740.1 105440092.1 166387951.5 118268265 159352008.8 148639047.6 135976723.5 163725005.6 150528240.7 188207739.7 137936487.8 139689016 173882325.8 150787141.7 98131744.6 143962243.7 118473062.6 245510476.2 203340969 204916846.1 106435586.4 149764203.5 72982880.6 68517906.5 329621726.3 97025227 190821906.6 159745170.2 198576834.3 143993842.7 161709850.6 115401512.1 80911295.8 110518319.8 148071162 126017527.4 187388626.4 127556650.1 135662617.8 136746292.5 181561024.9 142525521 98664387.7 123770547 130561385.1 70145499.4 66461706.9 171147891.9 95695159.2 92840153 96234614.3 163988728.3 163327529.2 150479782.7 160546287.9 129451801.6 161510185.9 260475693.1 138934235.5 192828001.7 194907644.3 207123870.6 136355402.1 132671872.5 95963708.4 172257451.1 157732571 131117320.2 144154131.6 127263129.2 98547340.3 69247154.7 132744089.6 107941829.6 82076950.2 203290710.7 114575016.1 120050769.7 116452607.3 131726303.8 119360176.3 182957702.3 158951386.4 183383528.1 160829350.6 16101677.7 257541549.6 124564149.9 179853057.1 128170589.7 126460198 161146944.4 107277610.2 152409149.6 81069836.3 69679823.5 94524077.4 101390472.2 55328151.7 75771938.1 134027372.6 165869689.5 97851466 190571647.7 113077413.9 304431561 99166908.6 144337513.7 134053479.9 135025371.2 141947937.2 183948918.1 127285348.4 178752915.6 134304949.6 106023363 130095132.2 158618733.6 150950532 108213753.1 132725253.5 77493806.2 99076785.2 103993490.5 187076442.2 160176712.9 142017629 220986980 143754445.2 130784127.2 159784527 132806300.6 195300263.3 140870776.6 164502525.1 128301355 307445828.5 137204012 99374689.2 170199793.5 131890752.2 116933693.2 149118412.3 109354179.4 96899898.1 74763148.4 165348021.3 161651914 88859064.8 84737403.5 93195097.5 169534555.7 178807268.4 105728087.4 154874744.3 176964235.6 114202499.3 102532390.1 236681778.7 104037091.4 104872315.1 205343358.8 109161284.3 124643559.4 106514775.2 134799430.6 175707273 219131424.1 186058338.3 133417266.1 46806311 41823569.1 139610461.1 147411603.7 142725665.5 103332184.6 182895251.1 146393313.9 233023164.5 169362319.2 148590869.5 179894949.2 65858237 174861338.7 95517729 195696934.9 196938222.3 129216609.6 131175632.6 111781481.8 192858785.9 85184635.7 88382155.6 117358225.6 91873246.3 416.2149_26.5 C10658;C12512;C15382;C15440 Magnoshinin;Eplerenone;Estra-135(10)-triene-36alpha17beta-triol triacetate;Estra-135(10)-triene-36beta17beta-triol triacetate M_[+2];M_[+2];M_[+2];M_[+2] Multiple NA;InChIKey=JUKPWJGBANNWMW-VWBFHTRKSA-N;NA;NA 416.2149 26.5 2;2;2;2 416.3162_26.5 4096273.4 3137579.4 0 0 2815419 9407636.5 7499186.3 4693614.9 8822594.6 3733958.2 1213046.4 17954408.3 2504683.7 919946.4 5610785.9 4743724.6 2028358.7 2154135.2 3850723.4 5554890.8 5445741.6 2502143.4 6224319.4 5220625.7 4184533.1 0 2386049.8 4304636.4 3427524.6 867975.9 1209161.3 2560746.2 4077268.5 4751369.2 2649626.2 2746926.4 4696924.2 4615737 1707561.3 5446858.9 6735387.8 19156630.6 5384539.6 5054201.3 4103795.7 11081340.3 5723645.1 0 344079 0 5081488.9 1514921.7 1213713.3 0 2584404.4 6828667.3 0 0 3602108.1 10219440.5 2477993 6837954.8 6208719.2 2417561.3 2770867.7 9841074.8 5809784.2 7535519.8 3095012.9 10867491.7 5670784.8 2483780.5 8052981.4 5005817.2 0 2660012.9 4109944.4 12106488.7 6123548.6 0 0 1252645.1 1364883 32147.4 1348736.6 5539526.2 0 503852.6 10027822.4 2373412.6 6448140.4 0 4751432.8 4906909.4 136282.1 7329306 9640482.2 0 0 4860297 2169050.7 0 0 10972734.7 15728818.9 3155352.2 2963681 3229977.2 2477784.4 8392893.7 4580569 2946785.4 4192722.9 3331633.7 1233077.1 1068586.2 11401978 5528641.2 5252373.1 7342258.2 3796900.1 6154015.8 13966357.2 0 2354387.4 2865122.6 4347684.6 11460200.9 3735277 9332337.4 5625080.3 8007531 5053265.5 3024909 4327716.5 7565214.9 2589314.3 47391.6 8216849.2 904723.7 10713088.6 433146.3 2735573.3 2683751 2254514.6 3725359.3 0 0 4044708.4 3817917.8 1953292.5 0 2724964 3871769.4 5924264.8 2147104 3845673.4 2281496.4 2972616.4 4839621.4 20415766.4 5058169.4 8437497.6 3909593.4 7063384.7 3795232.9 5948912.2 1508769.2 4291457.1 5082872 4698828.9 8269269.7 20296677.5 0 0 7419690.1 705592.3 4791595.5 6671750.2 4743196.4 2917722.9 4262832.7 3054704.2 5621350.1 3708520.6 3351167 4712125.8 7919474.3 2791116.9 2727162.4 4565871.7 3910225.2 4357841.6 3639173.7 2700145.2 4082868.3 335270.8 2468845.1 4382482 3210565.4 0 4051947.8 1454212.9 1517075.8 2768359.1 1988219.6 10330782.6 9872906.4 17705551 5195765.9 4199051.6 6497096.5 4866609.7 3512045.5 5691023.2 4017298.3 20926701.4 3616865 2006888.8 3100596.4 3033463.3 9942968.8 0 0 3793479.9 7048181.8 5160808.5 6045872.2 2434835.2 2825856.2 5012540.1 2908608.6 3593479.8 1976770.2 1679876.7 3040502.1 3852957.8 6896351.1 4702698.5 8634692.1 4000250.9 4130259.4 3285569 0 0 4296752.8 3277807.4 416.3162_26.5 C12158 Myxalamid A M+H Unique NA 416.3162 26.5 3 416.3237_26.9 1307074.4 0 0 0 4530188.3 2138224.7 0 1904479.8 3329684.3 3172858.5 2688010 0 1956321 1974530.3 3285027.1 2042015.4 1795927.8 2509280.1 9041922.7 2771067.3 2774894.1 2070353.6 7456467.8 3056054.4 0 0 0 2092181.1 5677335.1 2602510.2 14123028.8 7438077 25258395.6 2297514.7 4223627.2 18329783.6 3007899.5 1123378.2 2017095.5 2710860.5 2861678.6 2112808.2 2005536.7 1788833.7 2323551.7 1461600.1 2506274.5 1625184.9 0 0 0 0 0 0 1123204.4 16511788.8 1914748.6 15792890.4 1775824.4 1751867.2 12174456 3275933.2 133160.9 7636117.6 1219530.9 10028769.9 1249569.5 1883840.7 1418304.3 9784629.1 1844969.8 3547087.2 1296723.8 8510052.3 0 0 1561397.8 948317.6 6561991.5 1840393 0 23294.2 2386296.6 0 2017753.6 2031501.9 191731.2 2137736.2 8386655.1 6452204.8 1042159.7 723779.1 312392.2 3427035.1 0 1021743.3 1269071.4 0 0 0 0 0 0 4753975.3 6258133.2 2115357.6 2781549.6 4414734.7 2686445.4 3158428.8 1426842.4 2503980.9 637697.2 2763458.2 6659611.9 520448.9 4105452.1 5140712.4 3711949.1 1407456.8 1675236.9 6868718.6 4026042.1 0 4439572.3 160245.7 1387167.4 3587113.6 5516620.4 1487830.3 3317258.5 26556838.2 4443817.5 5372917.2 3695810.1 1337964.7 2396559.2 0 487006.8 3394006.7 4870206.1 2309312 1614287.8 3015837.4 2738031.6 1325281.4 0 0 0 0 0 0 1403875.5 6993430.4 0 1557707.5 1975481.6 2629007.9 1929382.8 19931976.5 2414473.3 2492785.1 2892764.8 3238946.8 2980159.8 2726686.3 10955681.3 2713506.2 1285442.7 1003079.1 1703749.6 0 2538091.3 2131673 0 3197725 21704252.1 1096306.6 2735991.8 2440258.2 1957082.2 11046297.4 2809383.8 4864133.5 2465556.4 2045970 1767918 804826.3 0 1707430 1897723.7 1962004.9 3429627.4 3427027.6 2444034.4 675563.2 0 0 0 0 0 0 3118735.6 1263510.9 2125435.6 2303488.4 3683085.2 0 2898985.5 3355841 1562715.3 3114929.8 2237167 1973732.6 0 1352977 4180932.8 3019537.7 9885791.5 2086410.9 2807113.4 2757552.2 0 28990184.1 1694493.3 1401684.6 0 1192021.5 2955779.3 3627835.7 3080430.9 4502759.6 2822875 0 0 2566904.6 4522627.4 2912216.9 3593305.6 3451810.4 2098029.8 3280688.4 3185850.9 0 0 0 0 416.3237_26.9 - - - - - 416.3237 26.9 4 416.337_25.2 3093445.6 0 0 0 1469929.3 818237.6 0 1173151.6 3022220.2 5435007.6 164673.1 0 1875244.9 1754367.1 1471670.6 0 1690545.1 975476.3 3653007.8 1222721.7 894098.7 3057173.5 0 4068519.1 2245718.6 0 0 3371859.3 686607.2 345165.8 821712.5 867218.5 2482917.2 2246494.8 1107487.8 0 2192345.3 1660027.9 3042395.1 3081730.7 359395.7 2115902.9 937137.3 1143304.3 5901522.8 2153055.2 441126.1 2211260.1 0 0 0 4196829.6 0 0 2826676.2 929799.9 978298.6 2759093.6 1081831.1 1734466.8 3096155.9 2687707.6 1295961.9 2816922.5 2117004.9 3650306.5 425985 1068289.6 6441253.3 2364884.7 1244423.1 2236842.1 1608964.5 922335.6 0 0 1187129 1472079.8 2253870.8 1052005.9 483674.3 1781591.6 1807660 1404171.2 3457656.7 719685.9 2140139.8 1321322.4 1173261.7 687165.4 618616.6 1189182.9 33357.4 622614.8 288169.7 5306132.5 2172125.6 0 0 0 3451445.2 1348170.1 0 1623915.8 1835388.9 1470512.2 2458435.3 2585862.4 787119.9 2139575.3 2630885.5 1497224.9 2708773.5 922002.3 2239865.2 1535485.4 1805413.9 1919438.2 2579720.5 1941608.7 1016156.4 1229211.7 1566639.1 0 1147725.9 1842525.8 1556588.6 934529.8 1578956.1 1750070.3 0 3124167.8 2366271.8 969724.1 1058509.6 1652224.6 2093704.1 1493622.2 2274255.7 1614535.8 576540.2 2172566 1790260.2 921917.2 1497936.6 3071973.5 0 0 10495275.5 552297.6 465565.5 0 572135 1429678.9 1330404.8 1906022.4 2673028.9 1985133.6 1509779.5 1597027.1 8615660.2 0 1448512.1 3426547.6 2104531.1 2329257 5550603.5 572684.5 1126735.5 790643 1721179.5 0 1831021.9 4870358.4 0 2102095.5 1661361.5 1282689.9 2601087.9 1452809.3 1927816.5 1524041.6 0 1138197.4 2453869.7 1332971.7 3810539.4 1153777.8 1889798.2 2857003.6 940158.1 3731532.2 1124779.8 1818125.9 1628149.6 965898.8 0 0 0 2683722.3 0 1526654.2 1141033.3 917463.4 2231847.7 3397922.2 1256458.2 0 1948265.5 2012528.5 1004951.7 1225644.7 1397889 1099545.9 501699.1 1009477.6 2197327.9 3113487.7 712740.2 1715248 1621695.8 2253073.3 0 1832865.2 1638420.5 2689821 0 1752189.7 2081254.9 1220724.9 2925187.4 1222175.5 829608.6 1353898.2 0 594753.1 1234347.3 3588142.5 1510745.8 0 1112181 1446622.3 1638079 0 0 9556198.9 1664253 416.337_25.2 - - - - - 416.337 25.2 4 416.3449_26.7 2730502.7 4022050.3 0 0 3965983.5 2576132.8 2266969.8 3674405.3 3867521.2 3390518.9 2100347.4 2688672.6 3319104.9 3106476.5 2864552.7 3139883.4 3385295.2 3434305.9 3097518 3588715.3 4046192.6 4381827.9 2408300.7 3325799 3995702.8 0 15251049.9 3505899.2 3914764 7299304.2 4175800.4 3057154.9 2121300.6 3825389.5 2670064.4 3249660.9 4110862.5 3222364.1 2971030.2 3900866.3 2202759 2978054.9 3433446.2 4613556.9 2564304.1 3397673.8 3175964.3 3017679.5 0 0 0 1709510.6 15546937.4 0 3394533 3191375.3 4045136.2 4020063.5 3495925.7 3603002.9 3103229.6 3343785.3 2698168.2 3353738.1 3420269.7 3690296.3 2342654.5 3520422 3510023 3987971.3 3522269 3675749.8 2984641.7 4163272.5 0 0 2720783.8 3413121.1 3625273.9 4883240.4 3213235.7 2800493.5 3474686.9 2724378.4 2941448.2 2376694.4 3130212 3225530.5 3591565.6 3401958.4 2824959.8 3722112.5 3706741.6 3074385.4 3157392 3792091.7 3704825 0 0 7783707.9 0 0 0 3180989.9 6535287.6 5051654.9 4998757.3 1279093.9 4700738.2 4370071.1 2310368.1 4278443.4 3574640.7 3967003.1 4196676.5 1340749.5 3834067.9 3117349 5669579.9 4785463.9 2734076.7 4214170.1 1917862.4 0 2600228.9 4236298.8 0 5178787.7 4554418.3 4224444.3 2061014.8 2631237.8 3663957.9 3213163.7 5119527 5167074.7 3411951 0 2779591.1 3562267.8 3131094 3856434 3199038.4 1725589.7 1888164.8 3729333.3 0 0 2685243.9 0 0 0 4776276.5 2299435.7 1220337.8 3634025.7 3739146.1 3148666.3 2766899.7 4957457.6 3491934.4 2380450.7 3301653 8390205.9 3255316.1 3005842.5 5854223.3 3961093.8 1352428.5 2643531.8 5177011.9 1706823.5 2526054.5 0 0 2243247.4 5950352.5 4098471.7 5191985.4 2593861 5050055.1 2405941.9 4397735.3 5084731.5 5740701.7 4462966.8 3699847.3 3742382.9 2003684.6 3464617.1 3444741.8 3003768.4 3986125.1 4001819.7 7306610.9 2393327.4 0 0 0 9443846.8 0 0 3184862.7 3803931 2316833.3 2821993.2 3880999.6 3182483 1380450.6 3497525.3 3301525.6 2745521.9 332645.7 3096184.9 4117605.6 3837650.9 4058885.7 3979623.9 4086816.7 3164831.7 5191929.5 2767313.2 0 0 946117.4 1933544.8 0 3445956.4 4649422.6 3133203.6 5970714.8 5702503.5 1831480.5 2896699.8 0 4152053.7 3557238.8 4044910.1 3976979 2494050.2 3188097.9 4551589.1 3645464.2 0 0 2986047.9 5106016.4 416.3449_26.7 C10385;C11363 Plastoquinone-9;Plastoquinone A;Sulfobromophthalein M+2ACN+2H;M+ACN+2H Multiple InChIKey=FKUYMLZIRPABFK-RLAZMVNUSA-N;NA 416.3449 26.7 4;4 416.3525_26.8 2601423.9 0 0 0 4783348.9 0 3384127.3 1618190.1 0 0 0 0 0 6826676.8 0 0 7579489.7 6787213.7 0 0 0 0 1827969.2 0 0 0 0 0 0 0 9529210.4 1613241.4 0 0 5641360 0 6626809.7 0 4514678.6 0 0 0 0 0 0 0 0 5852120.4 0 0 0 0 0 10446014.9 0 0 0 0 7390315.1 0 0 0 0 0 0 0 0 0 8627959.8 0 0 0 8818542.5 0 0 0 0 0 0 5931048.2 0 4817398.9 0 6247970 0 0 0 0 0 0 0 0 0 0 6663881.6 0 0 0 0 0 0 0 0 23305480.9 0 0 1694130.6 0 10209639.7 0 1935623.5 0 1766529.4 3335098.3 4667641 0 31018748.7 0 0 1253851.5 0 0 2225633.3 0 0 0 1589081.7 1542568.4 3889175.2 1364520.7 8812335 0 0 0 8302986.8 0 2223036.9 1225260.7 1294961.3 12488593.4 0 1986511.7 1469575 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5804511.3 4709106 0 1039435.8 488513 0 0 0 815512.8 0 0 4121794.5 0 0 0 480588.6 0 0 0 0 0 15284482.2 0 0 1316332.9 0 0 0 0 0 0 14886849.7 0 1218136.1 0 0 0 0 0 0 0 0 0 0 0 0 0 13498337.3 0 15023751.8 0 0 0 0 0 0 0 0 0 0 0 0 13825266.3 0 17589589.1 0 0 0 0 0 0 12391538.4 0 0 0 0 11857862.1 0 0 0 0 0 0 4575869.1 0 0 0 0 0 0 416.3525_26.8 C10826 Tomatidine M+H Unique InChIKey=XYNPYHXGMWJBLV-UHFFFAOYNA-N 416.3525 26.8 3 416.3734_109.3 419293.5 1094313.8 1434246.9 191878.5 343205.1 753791.3 732098 367091.1 1438294.3 290799.9 609315.7 295020.9 994551.5 348831.5 680151.1 519081.8 489962.4 581493.8 467026.1 503185.9 519401.4 442693.9 792937.7 710569.4 657466.8 499410.6 184210.3 503550.6 701905.3 535052.5 627958.9 876567.3 547284.2 457752 385203.8 508586.7 460046.3 421281.2 536566.2 1077743 532278.4 328487.1 344977 625442.6 651464.9 541591.9 310728.4 602378.8 542536.8 590655.2 1043441.1 112901.3 98007.3 116388 444749.4 509870.4 328608.2 563049.6 974768.7 608267.7 537519.7 1038777.6 595721.3 588539.1 1571984.7 832275 482487.3 473639.9 608488.4 435819.4 370184.5 427275.7 639541.5 366113.9 197687.5 805092.3 704850.9 796445.1 577019.6 599956.7 730486.8 626384.7 816458 367176.5 265815.5 691279.9 344977.9 848208.8 518068.8 688388.5 685305.8 509888.9 620686.6 439652.7 628813.5 588365.7 476514.4 644211.1 1390450.5 873991.3 1483458.5 850973.7 1199719.2 509751.5 314323.8 543922.2 490792.1 594720.5 493958.3 727976.9 559498.5 387334.4 255164.1 349400.5 876426.4 599724.6 751696.2 476982.4 433112.8 464572.4 269648.2 455576.7 273207.5 885874.3 441618.2 311105.1 361097.5 700651.7 705792.5 663254 490603.6 365469.3 872920.5 881279 564001.4 458104.4 765076.1 246334.3 459990.3 569038.5 338924.2 1008183.1 1051426.6 547671.4 783902.6 572533.7 965220.6 48456.4 0 400979 515764.4 512738 375717.1 661987.5 583108.1 231111.3 1043320.2 523530.4 809815.9 437374 792553.7 102768 518804 365322 913916.2 1244603.4 474280.2 860785.3 551509.1 491747.5 712357.7 840173.6 698601.6 309558.6 414884.7 493077.6 820736.8 505165.3 565452 1073526.4 799522.3 168951.9 883878.3 1237574.6 688479.6 485227.7 641306.6 402198.6 615039.6 239100.4 682597.9 835123.2 429795.7 976529 643936.6 350269.3 89384.1 693671.2 783313.1 428848 600994.8 366613.1 430792.1 629199.7 1084735.7 810371.5 687136 375981.2 421295.4 517308.9 700518.2 755412.5 668778.7 511605.9 535907.4 439986.4 409977.6 730372.2 765221.8 429944.5 757897.5 858812.3 587684.8 2057342.1 700339.5 733739.7 1063678.1 439299.7 458707.2 850035.1 637468.5 690906.9 755533.1 639457 182227.4 310845.3 820187.1 580897.5 532192.9 669282.6 527287.2 314330.4 421981.6 531720.9 676770.8 593171.8 569383.4 416.3734_109.3 - - - - - 416.3734 109.3 4 416.3779_25 5025517 5356326.4 1467692.1 1468247.8 7408986.9 5768758.3 5462100.6 7377780.7 6900307.1 8964532.7 3943062.5 6698246.8 9516385.8 6162535.6 6378218.6 9267892.4 8249079.5 8236576.8 7921253.7 12079800.6 11577753.9 8551065.4 5383901.1 7692419.8 8804028.5 1470631.4 1461680.4 8023138.5 8461238.8 4734577.3 10803123.6 6469979.5 5795913.7 10272617.3 5108125.6 4689597.6 8742687.8 7930463.8 6676188.9 8927596.2 5484159.8 7256110.2 7899340 7926114.6 7626522.3 3675283.9 8766171.7 5495254.8 0 1462169.6 3226669.5 4197116.7 2840455.7 0 7069593.9 6205492.2 9862987.7 10547675.8 3847585.8 7505442.9 6750284.1 7484510 6693128.6 7782756.9 8810607.7 9376063.8 4001639.7 7012395.7 8205376.3 11111049.9 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1314558.5 13535254.5 1839208.9 11659344.4 14517350.2 10634312.4 7158795.8 7948060.2 7103216.6 8771769.2 10449209.3 10912431.7 8820489.5 8740197.3 11304381.4 2146219.6 596753.4 3380842.4 3030727.8 1531418 2198765.8 1643406 2169473.4 637083.8 3132937.7 3374494.2 1516973.7 7638641.7 4138147.6 6601189 3639518.2 851406.2 6508501 529260 8113147.4 8464930.7 116923.5 1166870.2 12699013.1 3766276.5 3078515 2688560.9 4509270.7 2763138.6 2034083.7 2997890.5 1607109.8 4258185.1 4519585.5 2361684.7 8904910.3 17763499.9 9291398.5 645072.2 10936408.7 1740897.5 4866011.1 6141316.2 6119805.6 10506496.3 7136625 4845921.6 4607830.5 5866458.8 17652308.6 10650609.2 634462.8 3968232.8 9319455.7 621253.4 11439158.1 1092323.9 4238891.7 2570175.1 2199115.8 5902819.9 2563896.7 7193789.3 2546564.2 11245724.3 56329 1065963.5 13389643.6 4625722.1 0 5584153.6 954801.3 6042271.1 1969412.7 7635583.4 1278441.7 4594139.4 850933.2 4030949.8 8193592.2 10344754.7 11082793.6 0 1145684.8 4196045.1 1150381.6 1078095.4 5969087.6 10290279.1 1202726.6 4220960.2 8721980.5 9209131 11422901.6 7599980.6 8005480.4 2776071.8 5149543.9 4601353.2 2632530.8 5489511.2 5096617.3 8001744 5468000.1 11938358 3426761.3 6576079.1 2135039.4 1747921.2 3978724.1 10482194.2 5200035.8 10687772.6 7037258.3 4547957 3528595.7 2207588.9 4148097.9 6674912.3 2762774.1 7467904.9 2050687.6 1115341.1 716935.9 1171992.6 947980.2 961479.6 13716062.3 11814179.4 3879826.9 2900341.4 3604072.3 1665856.5 3379924.8 1326803.2 5181259.6 661848.5 15028228.9 20783972.2 2661697.4 677412 8834292.6 8608241.5 7358380.7 7869182.1 5431104.2 5032355.8 359446.6 49179.6 731851.1 2036246.3 11770796.3 6538256.4 14255772 17128652.8 2485751.5 3879625.9 5928404.6 5176259.3 3553078.7 0 0 540656.3 2342305.5 12980936.6 3325860.4 4092123.3 6115725.3 6151544.7 0 6797678.2 0 0 0 4428912 107957 3192365.6 2090837.3 6367005.6 0 0 6528482.5 4376728.5 648424.8 0 0 874122 632167.4 4454180.1 11729531.2 7906323.1 6979123.8 416.6144_52.2 - - - - - 416.6144 52.2 4 416.7113_57.6 0 3862488.9 1320602 1689303.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8205837.9 0 0 0 0 1611041.9 2154244.2 0 0 0 0 0 0 6826057.9 0 675173.3 0 0 0 0 0 6939366.5 0 0 0 0 0 0 1801144.4 1851290.1 3558014.4 6139354.7 4001352.7 3714970.7 0 0 0 0 0 0 0 0 0 0 0 0 1536105.7 0 0 3315260.8 1200669.2 4457565.9 0 0 3927792.1 3401643.8 0 0 0 0 0 0 0 0 0 0 0 0 0 60766.7 0 0 0 0 0 0 0 3323330.5 3722147.2 5136634.6 5186090.6 4133115.9 4466019.1 0 0 0 0 0 3272887.5 0 0 0 0 0 0 0 0 187430.4 249251.5 798345.4 0 3048381 371705.4 4702240.1 0 188588.8 0 0 0 0 172791.7 291958.7 472798 0 4237190.9 0 0 0 1944788.5 2949880.2 174165.5 0 0 0 442666 0 4013639.9 3821620.2 6471858.8 5335208.3 3278307.2 2542413.2 0 2438245.4 0 2752397.3 0 0 698389.6 486228.3 881228.5 1948382.4 490012 0 524715 0 610229.1 4883449.2 0 1205493.4 0 0 0 3273998.1 2945232.6 0 0 444246.1 413241.3 1948626 8546367.8 0 457561.8 0 0 540833 0 0 5138978.3 1143093.1 10537839.9 0 0 0 7550778.7 0 3092003 3350445.5 3341145.8 3256655.5 3112675.5 3052700.9 3966295.7 0 0 0 0 0 0 0 13609301.4 1718420.7 1227327 0 4793327.8 0 0 0 3478636.4 462840.5 0 0 3229312.9 3120490 0 1030886.5 451714.8 5814137.2 0 3380368.4 0 1382208.3 451902.7 470796 0 480681.5 2209897.6 0 1600929.1 452030.3 3816999.8 0 0 3800409.1 2967322.8 2318967.9 0 416.7113_57.6 C13383 Iodoform M+Na Unique NA 416.7113 57.6 4 416.7883_98.9 0 0 0 1090037.6 612806.4 0 0 0 0 0 0 0 0 0 0 636074.1 497346.2 0 0 0 0 0 0 0 0 0 0 0 0 0 618938.4 517968.6 511883.4 0 1042802.2 0 0 0 0 0 0 0 0 1340241.8 744299.6 901032.5 1001064 564347.2 1041742.1 0 2002951.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 616909.2 0 1265470.2 0 0 0 0 0 0 0 0 0 0 0 0 0 808925.1 833545.4 0 0 600078 0 0 560615.3 0 0 0 0 0 0 0 0 1423223.1 0 0 0 1235687.2 0 0 0 0 0 0 0 761401.7 0 0 0 0 0 0 0 0 409304.3 0 461030.1 0 0 0 0 0 0 0 0 893812.6 0 0 0 0 0 0 0 0 0 0 732143.3 637207.6 891469.9 0 1190979.5 642794 1932490.1 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 690033.5 0 0 0 0 0 0 0 1009177 0 995016.1 0 0 0 0 0 0 0 0 678284.9 0 0 0 0 0 0 0 0 0 0 0 0 911881.2 0 0 0 0 0 0 450593 0 0 0 0 0 0 0 0 0 722588.5 0 0 0 0 759433.3 0 0 791864.4 0 416.7883_98.9 C18959 Chlorbicyclen M+Na Unique NA 416.7883 98.9 4 416.7988_57.7 0 3605588.4 2879123.1 3689973 1995084 2274055.2 1991552.1 5059150.5 3840397.8 2785681 2756675.4 0 4426546.4 2260211.5 1899267.6 0 3042553 0 2634679 2832647.8 3682498.7 2076521.8 2093466.7 0 2695088.7 2326578.7 2371907.1 2324069.8 3471281.2 7069128.1 2676598.2 2025608.7 0 0 1832664.9 0 8919309.3 1136364.6 1548933.3 1489778.4 0 4758859.6 1301556.6 0 0 4265115.4 1336205.2 0 2532825.5 2080887.7 4805088.8 6294632.7 2767943.5 2803664.5 3027600.3 2594828.5 2242332.7 3011066.4 1991448.8 1832135.8 3273218.1 2827138.1 4394775.9 1505382.8 1945651.4 3696323 1739136.2 7594911.6 2457619.5 2072371.6 730123.8 3407803.7 2090203.5 360927.6 1312333.3 1352839 2316095.5 2131440.7 0 3789324.8 1454543.2 3007315.2 3305882.8 2780425.7 1513120.5 2751166.3 0 3393600.5 2975954 3718923.3 3057435.3 3145622.7 6219047.3 3151913.1 3702661.5 3917381.2 4043556 1614308.6 2372689.3 6525269.8 4035668.8 2848704.1 2927077.8 2581457.4 1304871.9 2032084.7 3668931.7 2535421.1 2230688.5 3204030.5 2221960.8 3812444.7 0 2414312.1 12302782.2 1930336.4 1698825.2 1128067.4 2257212.5 2301130.9 1630660.5 2717984.8 2850356.8 3297056.6 2873097.1 2108102.9 4782315.6 3277429 3189936.5 0 3271703.3 2846200.3 4438382.8 3267914.3 3112291.5 3369734.2 3842090.4 0 2638183.7 3079349.4 2647840.6 3138594.3 2640014.1 0 3120240.1 2120346.4 2277182.4 2448699.3 2892751.9 5489014.9 3298598 3775401.3 2899920.1 4284129.6 2807354.8 2964171.3 3371330.5 2792192.3 1521361.8 1653599.9 2488479.6 3423020.2 2159711.4 3343398.2 2955231.1 4071760.2 1884087.4 3011106.1 8452257.4 2778198.5 3217931.6 3700751.6 4946890.4 2798917.1 3897931.7 6867685.8 3069724.6 2605574 3561614.7 2997369 2806392.4 5777300.6 883446.8 293408.7 0 2234910.6 2185849.2 0 1470282.6 3832839.9 1550525.3 4142158 716531.3 1241244 2021099.1 1659631.9 1731024.1 2977607.9 5542758.7 5263614.5 2067532.7 3716638.5 0 1816752.2 0 3151886.4 816981.6 3514757.4 2259055.7 3882597.1 2894921.5 1910396.1 2644501.5 2654851.8 2190043.3 3058060.7 1870690 2076829.2 2173005 536249.9 1796361.4 3437238.2 3592863.8 2457304.7 2788966.6 3144404.5 1668050.1 2271601.7 2834093.7 2854578.1 2275624.4 1940191.2 3319180.8 3240464.3 0 3502721.2 5628082.5 5016732 6058671.1 5733503.9 2300038.4 2906516.2 3548077.8 4008445.6 4126977.9 7743404 0 416.7988_57.7 C18107;C18108;C18109;C18110 123478-Hexachlorodibenzofuran;123478-HxCDF;PCDF 118;123789-Hexachlorodibenzofuran;123789-HxCDF;PCDF 124;123678-Hexachlorodibenzofuran;123678-HxCDF;PCDF 121;234678-Hexachlorodibenzofuran;234678-HxCDF;PCDF 130 M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple NA;NA;NA;NA 416.7988 57.7 4;4;4;4 416.8921_59.3 6999322.6 21177455.1 16916981.4 24284907.3 4417949.8 3340016 3887456.1 4285717.4 4698546.5 4557012.7 2344391.4 3525898.5 3182705.3 3073509.7 2737073.4 2484313.3 3650621.1 4008333.5 4725482.1 4362385.4 4950558.2 2986506.2 2702107.1 2387213.7 3453544.1 17887748.2 16151310.4 10539702 3935032 3786643.5 4518592.2 3736878.1 7532700.7 4986038 3916051.5 3352923.6 4269280.8 3287326.1 3027664.4 4419731.7 3429039.7 3538466.2 4675140.9 4981193.1 3941329.4 3735213.6 6384321.7 6815991.4 20469452.5 23511633.5 31038724 23795160.2 22315861.7 23867202.3 4368134.7 3301854.6 4082014.4 5874350.9 1400120.9 2713033 4091180 1600249.6 3431719.3 2195545.2 2093506.5 3633761.4 4241153.9 2944807.4 2995295.6 4375950.4 3396219.9 8199077.3 5164336.4 3411765.9 14235508.7 22546786.7 3056720.5 3221219.1 4274830.1 2960738.3 4115674.4 2399416.4 4518826.7 3634332.4 2615196.1 4587776.2 4730627.7 2240440.5 3660258.2 6051186.9 2532979.6 4109818.1 15808885.9 2131564.5 5091129.6 3668827.8 7208153.2 21466200.3 20619670.7 18902519.3 23514222.2 23028513.6 27921098.3 2161360.9 3913558.3 2795714.5 4261039.3 7774152.4 3377389.5 3512852.8 2601984.3 2694257 4273101.3 4613421.3 4013064 5016253.3 4385058.2 2187233.9 4009587.6 4612027.3 2676280.8 3966739.5 4336726.9 24718596.7 5434851 5017276.9 8603808.5 3568797.1 2462110.2 3483760.7 3391079.4 7132507.7 6919197.7 5689640.4 6248377.7 2160322.6 2579525 5312965.8 3493254.9 4318012.7 3998827.8 4149250.6 6396595.8 4503990 6382563.3 2064391.3 9658365.3 17389401.2 23876732 20581702.2 23605176.3 4760473 2850771.8 2933300.7 3463573.1 1136921.8 4822453.9 2637174.7 10751938 4556878.9 5149740.4 5443787.7 3633047.7 5159856.4 2858112.4 6189190 6160356.2 6728359.1 2620630.1 1623690.3 3124497.7 2881349.2 3550319.2 21738101 16715567.1 2963824.4 5054421.4 2808786.7 4974920.2 4902326.5 5679972.8 5654961 3723731.3 5112008.6 5141185.4 5900300.5 2395889.5 7572918.6 2714305.1 5258569 5979013.6 3820157.8 7675697.3 6521655.5 3796005.2 3249685.1 28968366.7 28209629.1 16416301.4 17823705.6 21109370 20155861.7 3681580 5118827.1 2611425.9 2164053 1905329.9 1836027.6 3054269.1 4137781.4 5218025.1 2498555.4 7664263.1 3604892.8 5287153.3 2076627.7 4418605.1 1863732.4 6088535.5 4339954.8 4563708 4146016.9 23724806.8 23125288.6 3927427 4085955.1 2288721.1 2497571.1 2654339.4 4040116.4 3071996.6 16953663 4441206.3 3990254 5099752.6 6102383.1 5099820.5 2629092.6 4974356.8 5403219.9 3166091.7 3559832.3 3668781.6 20664745.6 23299064.8 17684140.5 4032572.6 416.8921_59.3 - - - - - 416.8921 59.3 4 416.8991_118.5 4355001.8 4390486.7 0 5894544.7 3856275.6 3333225.9 3345293.2 2729531.8 2693803.2 3254539.4 3075019.9 3192868.6 3763757 3092157.8 4904557.2 3180010.4 3605546.3 3149788.9 2845694.8 3292285.5 3787011.9 2767591.8 3333782.8 3455792.2 2482408.8 6278091.7 0 2992556.7 2074685.5 0 4195886.8 0 3596737.2 1758899.1 2553989.7 3219430.5 3743529.8 3988946.7 3054832.6 2035552.1 3140331.6 3086999.5 2943521.9 2025074.2 4079477.5 2899897.2 4450546.2 2177996.4 6021807.6 4484253.8 0 2031451.4 0 0 3056427.1 2170838.3 4719929.9 4492272.7 2222267.9 3406024.2 3036815.6 2213996.6 3327176.1 4986801.3 2732307.2 2976487.2 2229215 2966040.5 2869911.7 2540659 3855365.2 0 3274912.9 1745619.4 0 0 2497590.4 3170935.6 3198024.8 3330813.8 3795767.8 3321785.8 2584894.5 4937748.4 3709899.3 4473295.4 4455836.8 3308046.6 4142692.8 2974687 2052827.8 4009083 3628335.3 1709927 3857875.1 4347631.4 3643991.5 5769705.8 5404243.3 0 0 4104989 4675511.3 2952951.2 4563798.8 4207498.2 2340224.7 2867129.8 3055199.2 1761937.4 2178276.9 3927750.5 3620997.6 3784774.9 2418791.4 3655290.4 4362146.6 4556970.1 3212402.4 3884879.1 3396150.1 3296536.3 1832265.2 2540541.5 3819097 3670574.4 2330249.1 4084835.4 4661252.2 5087999 1537496.3 2415161.3 2688772.5 3801966.5 1778926.9 3877048.5 4263528.4 0 4196758.5 2639095.7 2252419.9 4468922.5 4216921 3424077.7 3754552.2 1424273.7 3174452.2 0 0 0 0 0 3720779.4 4008321.2 4454536.3 3366053.1 1559541 4326121.4 2847931.9 2040545.4 2148142.7 4149581.3 1724239.5 2734072.2 3568179 1396518.4 2787063 2448962.5 4227407.2 5143924.4 5552107 3035351.1 2892853.1 3011605.9 4797041.7 2217968.7 4705862.1 3406170 3845503.9 2290340.6 3873276 2546608.6 3242884.3 4206176.1 2352088.8 3304185.9 3468634.3 4022419.4 2815584.3 2625396.6 3850719.6 4067091.6 4256711 4139833.4 4368388.2 3049646.8 3258012.2 0 0 3837384.6 4556133.3 0 3033608.9 1254663 4262858.2 2169779.8 945677.6 2880990.5 3230904.8 3249315.2 3528569.6 2570039.6 0 3120609.6 3576051.1 2611991.6 3416649.3 4375889.7 3179315.5 4037592.3 2838561.2 3153647.7 4603635.9 3268379.3 3100909.1 2500105.9 3099843.4 3116624.4 4204811.9 1844309 3649792.3 3144772.5 4804308.9 2927289.4 1489894.6 3056468.5 4298895.7 4098250.1 4685252 2491959.1 3527967.8 2349348.5 4498627.1 4415043.4 5613305.2 4455666.4 4270980.3 416.8991_118.5 C06651 6-Oxo-2-hydroxy-7-(4-chlorophenyl)-3888-tetrachloroocta-2E4E-dienoate M+H Unique NA 416.8991 118.5 3 416.9613_66.4 0 0 0 0 2348088.7 0 0 2872290.9 0 3192828.1 0 2218108.8 0 0 782611.9 5848483.7 1829885.2 2627331.8 2655519.2 6062238.5 1552592 2311167.5 5446710.6 0 0 0 0 2076535.4 2080567.8 0 1643543.5 1995818.7 2729951.2 1843740 1232796.4 2728241.1 1479828.7 0 0 2200333.1 0 1432142 1973019.2 0 1441453.3 0 1863407.7 0 0 0 0 0 0 0 2606729.6 2988158.6 0 1297667.3 0 3726947.4 3675702.5 1972310.8 1948402.3 0 3854187.5 0 0 4398902.4 1680280 0 0 0 85324.5 0 0 0 0 1409813.4 3095107.7 447570.6 1876224.5 4108173.8 1648684.7 0 0 0 0 1647065.5 0 0 0 2411088.6 0 0 0 0 0 0 0 0 0 0 0 912456.6 0 0 2277296.7 0 2509168.2 3014753.3 0 0 0 0 2685371 1550962.1 0 2591379.1 0 0 3327495.4 0 1084406.4 0 0 0 0 3464056.8 4881738.1 2127380.8 0 0 1662505.6 0 0 1655428.8 0 0 0 0 0 2011040.2 0 0 0 564120.2 0 0 0 0 0 0 1562985.3 0 0 0 0 0 3573608.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2560615.4 0 0 0 0 4272916.4 0 2221394.9 0 0 0 0 0 0 0 0 0 0 0 3071431.2 0 0 0 0 0 0 0 1268501.4 0 2833443.2 0 0 1719902.7 0 2714944.8 0 0 0 0 851589.1 2375087 2878812.5 0 0 0 0 0 0 0 2072421.8 0 0 0 5414929.1 3128254.8 0 0 0 0 0 0 0 0 0 0 0 1502584.1 0 0 0 0 416.9613_66.4 C18908;C19372;C19531 Chloraniformethan;CI Orange G;CI Orange G;Sunset Yellow FCF;CI Food Yellow 3;Food yellow No5 M+2ACN+H;M+H-2H2O;M+H-2H2O Multiple NA;NA;NA 416.9613 66.4 4;4;4 417.0038_59 0 0 0 0 1862332.8 4331199.1 2698190.2 1736739.8 1529032.9 2699148 286208.1 1459716.8 1830584.3 3300586.1 703429.9 1934592.7 1630404.3 4993183.7 2373169.1 1185954 1385014.3 1571170 2808319.6 1005066.9 2124145 0 0 0 2259358.4 0 1880584.7 2664476.6 0 1822916.1 1044928.3 1383781.7 904753.6 0 1031826.6 1744137.5 0 2057400.6 484453.5 1995012.9 2234418.8 957276.2 2744543.5 0 0 0 0 0 0 0 2319998.3 3197482 2127894.6 1704017.5 825836.6 1970181.1 0 1001619 0 1179065.6 834107.5 0 2363024.2 1339931 971244.1 2995110.2 1785319.7 0 2073493.1 2794288.1 0 0 0 2319827.2 1017410.1 2323327.2 3082234.4 5464151 2010170.5 0 1360324.5 2330093.5 692566.1 1204840.9 2261818.3 0 2515788.4 1073087.5 0 0 1598977 3581027.2 2684211.1 0 0 0 0 0 0 3264051.5 1807888.5 3096562.9 976581.6 1577374.2 2785324.8 2848987.3 1805912.6 2371509.6 1548208.1 1212680.5 475508.8 1808469.9 3242342.6 1497983 1453158.3 267210.5 1074103.7 1947771.2 1742218 0 0 1878200.5 0 1225619 1577428.5 1901548.2 1002288.6 6578.2 1010122.4 0 1149375.5 2446742.7 2242415.1 0 1441130.1 0 1193670.4 1656801.4 2301789.4 3334827.9 1202721 3095736 0 0 0 0 0 0 1759454 3508313 0 0 0 1542490.6 1809875.3 2251853.9 1796226.8 1116524 1153086 1330961.1 0 1291693.7 0 2150030.6 642044.8 0 2099354.4 0 2321468.2 0 0 0 1288664.1 2446427.5 3396775.5 1525127.9 0 1474263.3 0 1182746.6 4736338.5 619121.2 0 0 1352924.2 0 1152702.2 539488.3 2834995.7 2461238.3 1225185.4 1224957.7 0 0 0 0 0 137439.9 1299763.8 1951520.6 0 855539.8 0 0 1270984.5 0 0 2017010.6 3267583.9 0 0 3261696.2 2795199.5 3333897.2 550424.2 2005990.4 1404973.3 1344116.6 0 0 2405264.9 2469872.7 2182304.5 4156640.3 2824642.5 1456381.8 3151287 0 1414442.5 1627875.1 0 1643579.6 845123 2274060.6 0 620110.1 1666191.6 1309435.4 1068776 0 0 0 0 417.0038_59 C13677 4-(N-Maleimido)benzyltrimethylammonium iodide;MBTA M+2Na-H Unique NA 417.0038 59 4 417.0493_75.8 1110540.3 1224005.4 929794.6 1155987.5 832822.9 984824 1113273.7 2242946.2 5292500.1 793248.8 1657955.3 1091303.4 1047409.7 1076367.1 1068464.5 1262723.8 968832 1046484.7 1176346.4 1274972.7 1028080 1106791.7 1024407.6 1231437.1 1920312.6 1375560.3 1090783.1 845011.6 1161323.2 1890573.9 1019215.2 969422.7 1564985.5 963813.6 1922498.6 1658392.5 1298164.2 1180155.3 1133366.4 986170.1 1645952.6 1045853.3 976364 872245.2 977464.7 1090785 1249344.3 2122190.4 1248705.2 1679821 1156609.5 0 0 0 1164782.6 1051366.7 958163.8 893650 991755.1 1048367.1 1390795.1 0 1289965.5 3031910.1 1193597.2 1421436.7 922632.1 1137095.8 1048959.4 1171324.9 0 1468852.6 922191.6 1728889.8 0 0 1230331.5 2092630.7 2937568.3 1093265 740297.7 1431785.9 2047397.9 1101878.1 1575362.7 959217.1 914410.5 919920.8 1159079.3 878165.5 1234081.5 3481452.2 752697.6 1045124.9 932977.9 1036343.2 969521.5 942850.9 459692 0 459602.8 1705527.7 989350.5 1778165.4 1160062 1090828.1 1212313.9 917025.1 1010464.4 1080941.7 1312095.2 1136404.7 1227898.4 1122749.7 2241291.9 1035517.9 1165676.7 960628.5 1028954.1 1091691.2 981361.8 1097217.6 974952.1 540630.5 1200325.9 948017.7 4580123.1 972588.6 912575.1 1003082.7 1008401.5 1666129.8 1209360.6 1873408.9 1002692.2 1040120.4 1144784.6 0 1053329.8 1191341.2 1245887.1 1121200.1 2962975.2 1862485.3 1484803.7 1408503.3 0 850735.9 0 496748.9 1095339.1 982812 734833.1 1417026 1596540.7 1743358.6 896496.9 2848373.5 1627220.4 980919.7 837108.7 855848.3 1769383.3 1313412.9 1574511.7 2807938.6 1143527.5 1722221.1 1062437.8 997801.5 1076284.5 822514.5 1101929.8 634076.5 955825.5 1451782 1414373.4 1758018.9 799067.7 1914443 1868266.2 1439682.3 1388335.5 1104247.2 1242501.5 1530517.4 907481.6 979714.6 876005.6 984544.5 4220269.3 1138414.1 2113801.4 2087324.6 968459.3 906883.1 1140706.1 1134771.3 543437.5 0 539574.7 752589.1 1005626.8 1038204.7 1295148.1 1078562.2 1072881.8 1266158.4 1123731 2285532.9 924662.5 1014527.5 892935.1 1023044.9 2148860.5 978343.6 1052892.9 869862.9 919776 1131076.1 1025771.4 2494155.7 0 0 1630675 996892 996566.4 1943964.2 899145.1 2353971.5 888599.4 1391558.9 2022581.3 969046 0 2804185 853053.7 1036837.9 1704702.1 1528361.3 1017118.5 991318.2 3895443.3 1589722.4 873919.8 894871.5 913046.6 417.0493_75.8 C16201;C16202 1-Naphthalenesulfonic acid;Naphthalene-1-sulfonate;2-Naphthalenesulfonic acid;Naphthalene-2-sulfonate 2M+H;2M+H Multiple NA;NA 417.0493 75.8 4;4 417.2162_26.9 12464870.9 13873112 43003927.5 19422096.9 17227718 17270469.6 16933871 21170932.4 20328215.7 16129246.3 13246154 16849093.5 17790598.2 23489946.2 18737631.2 17741105.2 22629930.9 23328306.9 12528220.9 28718862.7 20722826.3 18903579.2 21685436.6 13175221.2 48778783.2 0 19421831.4 30890147.2 15787090.7 23260315.4 25888870.4 19573611.3 15691379.8 19169340 17754544.9 21102656.4 29670008 18680844.9 19925935.5 25814614.1 12747048 14901682.7 16439335.9 20773762.4 12777535.6 14021916.1 15351793.3 11198533.5 17025107.6 26750660.4 11808800.5 13403360.1 10791587.8 12018217 23903106.4 17018510.6 22093343.4 20218062.1 19497290.9 23367171.6 21726142.9 27319612 20141177.8 20289188.4 24092786.8 22023002.8 13470837.1 22664751.6 16359533.5 33860194.4 27471703.6 30477060.4 14995690.3 22087319.4 5738008.1 0 47227969.7 12856424.3 27569498 22708505.4 27653192.5 21063622 24329155.6 16112206.7 11667635.6 15657843.7 21171818.6 17773402.5 27702392.8 20388039.7 19191952.9 19420257.4 26812480.3 20029408.4 13356832.2 17279716.8 19134505.2 7025972 9221494.8 23504487.1 10949120.8 9250223.6 7748222.6 23750387.6 24953066 21029431 22105126.1 18626084.2 21401552.5 36752536.7 19507195.1 27659005.5 27223464.6 29884134.7 18221255.3 19239319.3 11340518.2 24483153.1 22089867.6 17719907.9 20550409.9 16023239.2 14716817.7 3747747.4 18213019.6 14423680.9 18926784.9 28579351.1 16024953 18439177.1 17596668.4 16377204.3 16028946.2 26536210.5 22377776 26980266.7 23067484.5 4776164.4 36700551.7 16471865.1 24667079.5 18299514.2 18219143.4 22296770.7 14912363.2 21325408.4 0 0 10350839.6 9660832.7 5526401.1 12951685.9 19815456.5 23406070.8 14172112.5 26957396.2 15410022.7 44428844.9 14235556.7 20171773.1 19019686.3 19388919.9 19796792.9 25838888.9 17496809.9 25794303 18586066.9 13524349.6 16932995.3 23150582.2 21566998.8 15040024 18723452 9473048.5 13524334.8 13862763.1 26814241.3 22381450.8 18772732.8 31060972.1 20521653.7 17952054.8 22171866 17933973.9 26323102.8 19421794.9 22034972.1 18792526.4 45870676.1 20065938.6 13157886 25665042.8 17642618.5 16302212.6 19869520.7 15663031.3 20269212.3 0 23658663.7 20615637.2 10880696.4 5953796.4 10026685.6 23248611.7 26079183.5 13071088.9 20709241 26462979.2 14247622.6 11548126.8 34995247.4 13619789.4 13406724.6 29085499.1 19273591.3 16443469.5 10842300.6 17756944.5 24706735.7 30140055.7 26469501.2 18665643.2 0 0 21291225.8 18989349.6 19355515.2 17148089.7 27055072 19252927.4 34277912.5 23689939.3 20333275.1 26626043.9 0 24484188.7 12102441.3 28430418.2 28741774.2 18077979.1 17700315.5 13657525.8 25931846.3 11835852.8 15129956.2 11675450.6 12441278.2 417.2162_26.9 C10658;C12512;C15382;C15440 Magnoshinin;Eplerenone;Estra-135(10)-triene-36alpha17beta-triol triacetate;Estra-135(10)-triene-36beta17beta-triol triacetate M_[+3];M_[+3];M_[+3];M_[+3] Multiple NA;InChIKey=JUKPWJGBANNWMW-VWBFHTRKSA-N;NA;NA 417.2162 26.9 2;2;2;2 417.3189_25.4 0 0 0 0 0 1801300.2 1348308.1 0 0 0 0 3442116.3 0 0 477882.4 0 0 0 704937.3 326401.9 0 0 592832.8 1834012.1 452683.5 0 0 0 0 0 0 302660 3749417.1 2975766.8 0 0 0 3401397.9 0 0 0 3807649.4 0 0 0 1642171.9 928129 0 0 0 0 0 0 0 0 763052.4 0 0 0 1626059.6 0 1185746.4 1426626.1 5817062.7 0 1375139.2 0 1887723.9 0 0 694922.2 0 731888.6 0 0 0 0 1591750.4 1368209.8 0 0 0 0 0 0 0 0 0 1374609.3 0 977099.4 0 500811.5 0 0 0 1694658.7 0 0 0 0 0 0 2257228.9 0 0 0 0 0 890377.3 159976.7 0 0 0 0 0 3139255.6 4468727.7 0 2499342.9 609542.4 1271562.8 3575775.5 0 0 0 505588.9 2156652.5 0 1476315.8 0 0 1082338.8 0 437286.2 0 0 0 1006567.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1833621.6 0 0 0 0 0 3824483.8 574093.5 0 0 4331436.1 0 678896.6 0 0 0 2774439.6 1098021.9 3031585.5 0 0 690199 0 609889.6 0 2055052.5 0 0 0 0 0 1661091 408928.2 1607388 0 0 547018.9 0 0 0 0 741439.9 0 0 0 0 0 0 0 0 0 0 2181297.3 2605707.2 4463823.2 593493.7 0 2286157.4 1949550 873700 864749.7 756565.6 5270813 0 0 0 0 1971163.2 0 0 0 1502679.8 0 767649.7 0 0 0 0 0 0 0 0 682848.7 599909.6 0 2684224.1 0 319479.4 0 0 0 0 0 417.3189_25.4 C19728;C19839 all-trans-8-Apo-beta-carotenal;8-Apo-beta-carotenal;44-Diaponeurosporen-4-al M+H;M+H Multiple NA;NA 417.3189 25.4 3;3 417.3362_26.7 9043874.4 4333925.1 9869867.2 8500082.4 15438594.8 11557361 13311115 14732061.4 14540676.6 18826639.7 15032149.1 16011738.3 13883154 8504280.6 14613063.4 26281526.5 15501731.6 24413756 18138301.3 21912169.4 21187198.6 16409149.8 11570026.7 14218359.1 17537812.5 8666813.2 6052893.8 15573568.5 14696365.4 12709063.8 21313594.5 14335947.1 27853782.6 14426896.2 13272323.6 17942560.2 17085076.7 16366778.5 15204823.1 26054988.8 7413847.1 20345768.4 22663973.6 16561267.2 16838613.2 14813944.4 30369859.2 14486509.4 7839726.3 10387181.3 5385801 4331650.5 5910091.6 1520155.1 23843906.4 17854197.9 13084614.4 12882861.7 13548016.2 16893618.3 18768406.3 16770686.3 17118425 21882709.9 21141514.3 21621286.6 15433426.4 14156440.5 23254027.1 26042162.6 16783297.2 28347659.3 11902381.7 16880593.5 9713583.2 10231547.3 10813821.8 12328169.8 15227429.9 21338870.5 9029585.8 12584410.1 11935409.3 14174660.4 19191170.7 14442136.5 19010592.6 10677179 19018032.1 14612323.5 15077369 15811541.7 15180889.3 12970633.1 15777479.8 17245054.3 18241099 11072073.2 9460760.8 4898806.8 5448615.8 8490810.1 14962690 10594288.4 20106628.5 16086944.9 23284891.6 16546628.5 18963915.8 16482839.3 12322620.7 20943874.4 16828072.6 12965985.1 27201957 9535837.3 16814398.4 15269977.5 21264958 14176837.9 10515656.7 21040492.5 21853909.6 10115769.4 17491878 15825788.8 12037961.1 16309349.3 18798681.9 13889678.8 12352738.9 22543430.3 23934285.3 36480907 15352748.8 12394374.1 15860921.1 3183306.5 14097178.8 20262708.1 15296680.3 13974113.2 14439895 14473713.5 16530376.5 11351341.1 9408797.4 4453553.9 7233996.1 6773045.4 1498263.2 5773819.7 9551203.2 6146166.9 15137688.2 13936589.5 18843238.6 13756218.8 13632181.5 21507630.8 12852759.4 14075328.1 14206487.2 23720215.7 13098835.9 23020257.4 22183594.3 18442963.1 16173118 17033839.1 16134683.4 16725987 12450782.9 10749228.7 12316520.9 12267968.5 19152577.3 15425547.6 20520881.5 16787580 16730549.4 17256955.6 16162562.7 20441587.5 25095225.6 16408796 19571033.2 20309247.6 10289777.9 21838742.2 11229878.4 12435261.2 19458423.6 32267377.1 19204887.1 16020651 6091531.5 4383467 7230023.5 7904580.5 9611516.8 10967393.5 16266444.6 20012145.6 14149104.5 16292396.1 15970011.8 15826287.3 13644743.2 14841679.1 16424456.3 20289207.1 13661085.7 13475652 14285367.6 11399877.7 19168278.2 15724590.2 11231536.2 17147978.5 20379932.7 16456549.8 45288811.8 16130881.6 15569772.4 14089154.7 11157977.4 13043794.8 14462672.5 13933756.7 20828314.9 18001309 12311102.4 11794389.4 5391019.2 14171134.9 10774685.2 16057385.1 16846068.7 18247911.4 17640550.6 22896064.4 13922320.7 4703213.9 19944764.8 7464159.7 13830898 417.3362_26.7 C01673;C03963;C07712;C08127;C08913;C08914;C12919;C15633;C16493;C16819;C17331;C17332;C17333;C17336;C17339;C19648;C19649;C19650 Calcitriol;1alpha25-Dihydroxyvitamin D3;(1S3R5Z7E)-910-Seco-5710(19)-cholestatriene-1325-triol;Sarsasapogenin;(25S)-5beta-Spirostan-3beta-ol;Secalciferol;24(R)25-Dihydroxyvitamin D3;(24R)25-Dihydroxyvitamin D3;(3S5Z7E24R)-910-Secocholesta-5710-triene-32425-triol;Paricalcitol;19-Nor-1alpha25-dihydroxyvitamin D2;Smilagenin;(25R)-5beta-Spirostan-3beta-ol;Tigogenin;5-alpha-Spirostan-3-beta-ol;1-alpha24(R)-Dihydroxyvitamin D3;Tacalcitol;56-24(S)25-Diepoxycholesterol;(24S25)-Epoxycholesterol alpha-epoxide;3beta5beta-Ketodiol;22225-Trideoxyecdysone;3beta14alpha-Dihydroxy-5beta-cholest-7-en-6-one;Neotigogenin;7alpha24-Dihydroxy-4-cholesten-3-one;7alpha25-Dihydroxy-4-cholesten-3-one;3beta-Hydroxy-5-cholestenoate;3beta-Hydroxycholest-5-en-27-oic acid;7alpha26-Dihydroxy-4-cholesten-3-one;4-Cholesten-7alpha12alpha-diol-3-one;7alpha12alpha-Dihydroxy-4-cholesten-3-one;Pseudotigogenin;(25R)-5alpha-Furost-20(22)-ene-3beta26-diol;Pseudosarsasapogenin;(25S)-5beta-Furost-20(22)-ene-3beta26-diol;Pseudosmilagenin;(25R)-5beta-Furost-20(22)-ene-3beta26-diol M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=GMRQFYUYWCNGIN-NKMMMXOESA-N;InChIKey=GMBQZIIUCVWOCD-RCISUQKONA-N;InChIKey=FCKJYANJHNLEEP-LFUYVKAXNA-N;InChIKey=BPKAHTKRCLCHEA-UBFJEZKGSA-N;InChIKey=GMBQZIIUCVWOCD-KEOBHQKENA-N;NA;NA;NA;NA;InChIKey=GMBQZIIUCVWOCD-PUHUBZITSA-N;InChIKey=LFFHZNXDGBQZCO-PXNWSTMDSA-N;InChIKey=POUKDTOWHPHYQU-QZPDRIOINA-N;InChIKey=WVXOMPRLWLXFAP-UBJAGWMESA-N;InChIKey=KVJVJJWIEXCECB-JZGXDVPNSA-N;NA;NA;NA;NA 417.3362 26.7 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 417.8104_123.4 0 1282938.8 0 0 0 2671076.6 1985894.1 985637.2 0 1918311.1 1555815.3 586795.6 1235700.3 3875432.5 1611754.4 2217477.6 3230615.3 2879888.3 1516978.2 1882862.4 1433602.9 3148632.8 3327668 0 2618562.8 0 0 1895802.7 1659520.9 4565523.3 2191529.4 3899117.1 1425436 2776080.3 5792686.4 0 1489527.8 1796438 1680115.6 1303167.1 1206094.4 2363275 3078756 1885289.8 958080.5 1871793.5 992594.9 1131291.5 564779.1 0 0 0 0 0 806181.6 3258446.1 1315301.1 1844535.9 3693022.8 0 3477231.6 2482924.1 1837147.3 960359.4 0 2618135.7 1938222.7 1774602.4 0 463634.8 2039356.4 1439603.2 0 0 0 0 0 0 1785607.2 0 2030824.6 534480 3780446.4 0 2947677.1 0 1252376.2 2258127.8 1828168.5 2810646 2584660.3 1641604.2 1039936.3 3456855.8 0 0 0 0 4918090.2 0 0 0 0 0 0 0 0 0 5821926.8 1408738.4 0 0 0 768245.4 1498258.8 1357078.1 0 1777030.1 2176599.5 2297742.4 2897481.5 1059657.3 1362716.8 0 2914485.8 1085302.4 2186255.9 1453774.8 0 664461 1981587.1 701976.8 2399110.7 0 2585439 2498183.9 1746616.8 0 1967224.6 2287253.9 1907025.9 1621250.4 819013.4 1413634.2 1741618.4 3589644.5 0 0 0 0 0 614582.8 3448695.3 2001315.6 4981985.7 3784794.3 2518497 2264252.8 1908997.7 2421846.6 1439762.5 3316035.7 3065792.2 1519033.4 3510578.6 2007860 0 1667665.2 2083844.3 3147958 1480911.8 0 990487.7 0 0 0 0 0 0 1067650.2 0 0 684748.8 0 0 1439175.3 0 992223.3 0 1187861.8 0 0 578017.3 0 1502827.7 0 0 0 0 0 0 0 0 3586403.4 1188112 0 2854982.5 0 1268064.3 3767525 1658894.1 0 3702257.7 0 0 2480855.7 1679222.9 0 0 0 0 0 0 0 0 1197780.4 3954491.1 0 1319976.1 0 0 0 1228645 0 0 0 1723082.7 651771.1 1683613.3 1567112.7 0 2639450.1 0 0 0 0 0 417.8104_123.4 - - - - - 417.8104 123.4 4 417.9182_69.3 0 0 933777 0 0 79907.7 1574330.6 657255.3 1609818.4 98364.1 2083236.7 939612.6 368448.4 1400625 362356.7 48452.5 517977.2 536897.6 0 3052673.4 1364004.3 1267488.3 763725.5 0 6738308.1 164165.6 0 645510.9 1997714.8 4082633.8 0 2261712.1 63478.1 1583716.8 1037613.8 1970238.2 51104.9 7768716 1442069.6 0 155507.1 165601.9 391936.6 2736910 2814764.8 5564957.4 1608426 2319188.4 0 0 0 0 0 0 111389.3 467905.5 749260.5 70852.8 0 1916936.8 1022611.8 2254142.5 1675555.2 0 91074.8 3454285.7 649545.4 68393.5 21515.9 48623 7364606.4 4050161.1 462231.2 82195.4 0 0 0 297288.5 25090.4 46589.7 0 1227346.9 0 244063.3 166351.9 0 4282653.4 2350303.8 230038 2553665.6 1727128.9 0 6130483.5 1444439.9 463130.7 0 120223.6 2097949.6 20118.8 1441169.4 2080718.8 5465133.3 0 1268021.6 761462.9 0 3083121.7 1061032.6 1288533.7 2868304.1 1014190.5 0 5117750.2 785655.6 522980 3300102 8038503 0 1556003 627524.9 3483599 1638859.1 267870.5 0 226730 68840 0 69395.8 0 107905.8 62699.9 0 1947418.4 2850535.7 166441.5 0 0 0 36629.1 837386.6 0 16029.5 959749.2 160115 141714.7 2006146.3 0 0 0 0 365540.5 398665.5 398983.5 0 410543.8 429466.2 461521.7 1204029 324947.1 271448.5 400332.7 389121.5 318690.2 466413.8 377323.3 3741962.1 992396.3 1149555.6 1153729.6 773825.9 372284.3 422116.1 2916969.4 295722.6 337797.6 325793.1 402508.3 2894573.5 525552.3 293753.7 4062226.3 969427.2 754372.4 692913.7 369525.5 3921858.6 0 1756174.1 4407945.9 443571.2 0 284341.2 3370870.9 2071790.6 9060646.6 1718715 6617753.4 703533.9 293919.1 0 1506158.6 0 249194.2 0 0 285160.7 262527.5 447960.8 237042.2 0 1964489.6 212175.4 223869.9 2392771.2 281586.6 3793420.9 0 0 5514521.6 154470.5 0 1258364.3 3004149.8 0 3976135 1017642 0 0 273606.6 309767.9 247053.8 0 615325.5 594108.5 0 5984280.1 236448.3 0 0 370695.9 473648.9 223944.7 486683.9 134278.4 3987611.7 0 189876.7 417.9182_69.3 C13748 9-Methyl-7-bromoeudistomin D;MBED M+ACN+Na Unique NA 417.9182 69.3 4 417.9681_70.4 0 0 0 0 0 0 0 0 0 0 1299454.4 0 0 0 0 0 0 0 0 0 0 0 0 995733.2 0 1113177.1 794213 0 0 728344.2 0 0 329802.7 0 0 1060951.2 0 0 0 1040897.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 899541.3 0 0 0 0 0 0 1017629.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2129719 0 0 0 900855.2 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 116592.3 0 0 0 0 0 0 0 801762 0 0 1250387.2 0 0 0 920439.2 0 0 0 343811.6 0 0 1076597.8 0 0 0 0 0 0 673965.3 655869.5 0 0 0 0 0 0 0 0 0 0 0 0 0 476816 0 0 1158450.1 0 0 0 445506.2 0 0 0 0 521814.3 0 600297.7 0 0 0 0 0 0 0 0 0 358290.1 0 921985.8 0 0 0 0 0 0 0 477707.8 0 0 395747.5 2262625.3 0 0 566243.7 0 374520.9 0 0 3327198 0 435322.9 0 243726.8 0 0 0 0 0 0 0 0 2202540.6 0 193640.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 681681.9 1057125.5 0 0 0 0 0 0 0 0 0 1526540.7 992571.3 0 0 0 0 288888.4 492802.8 0 227193.4 417.9681_70.4 - - - - - 417.9681 70.4 4 418.0188_70.1 1395826.4 0 573368.3 0 1112707.3 1042948.7 1128821.4 641348.9 1185995.9 1088513.6 0 866142.1 634807.4 788965.6 998874.8 851175.3 714009.9 613781.6 816279.9 1275375.9 1149386.9 1029562.4 1190380.7 0 1138024.8 0 0 978706.1 1240195.1 0 1160039.4 573516.5 689106.4 988957.5 1231028.7 0 0 1574706 962950.9 951638.2 1596214.2 866297.4 957651.2 1528634.7 1388043.4 1944742.2 1610146.5 1269026.8 287838.7 507650.2 0 0 0 0 399895.8 1053578.5 1045086.2 1048752.3 1619256 781703.5 1027615 0 1404438.1 787015.4 988385.6 1251190 1072972 742215 1675429.2 1515306.2 0 1023624.6 1213978.6 1365919.5 0 0 1042327.9 1760931.2 1159591.3 1254835.8 858598.8 1417481.3 1710593.2 769128 1041214.4 1458622.1 1044232.8 670401.1 1584162.6 1065821.9 1128142.9 628064.8 825657.2 1194849 1003738.5 1201788.9 1181570.1 70984.9 0 0 0 324948.6 0 1378818.7 1566276.3 1228635.4 1298978 887649.8 1423463.3 1111964.7 1355329.5 1020657.2 1462168.4 1674263.8 508069.6 1329110.3 1170511.2 0 1013790.5 751126.9 811864.4 797708.2 990638.4 542182.7 1193408.2 732463.5 1789158.9 1135760.7 325150.2 995977.2 1044176.5 952385.2 1179083.3 1067322.1 1123172.9 330263.6 903055.3 0 1039760.1 1500668.9 1172791.1 1231262 1358650.3 1158543.8 1072703.6 1617577.6 0 0 0 522948.1 453598.2 0 560283.1 0 1990176.5 0 836832 575856.5 703049.4 1251660.5 908910.9 1226392.4 993399.4 861670.2 820931.4 1413552.6 1038408.9 1020762.6 1070250.6 1166550 1281490.7 1482169.9 912395.1 0 0 894695.4 0 1287308.7 878510.2 1437217.3 935075.5 938992.3 920839.2 1141160.3 713847.1 843237.3 1212939.2 887589.1 1425676.9 1513224.1 1031499.3 722209.7 1010865.6 806312.7 1239591.3 1120317.4 0 2263366.3 0 274946.3 0 838625.7 1345905.8 660683.2 1532802.8 1249829.9 1305497.9 1172926.2 1298356.7 781303 1384377.3 1336373.6 1564621.9 1421412.2 1048818.8 1391894.2 1554300 1577657.5 1129166.6 1242922.1 1318956.1 1273358.2 529648.7 0 1619147.3 1246206.9 491329.6 0 1450215 1056064.5 948122.6 644041.2 1180804.5 1074175.4 0 1198471.1 949330.9 907898.1 0 1221506.9 1137657.5 1163157.6 1260317.4 201412.9 0 482286.4 745322.3 418.0188_70.1 C08415;C12278;C19698 Gluconapin;3-Butenylglucosinolate;Copper gluconate;34-Bis(7-chloroindol-3-yl)pyrrole-25-dicarboxylate;Dichlorochromopyrrolate M+2Na-H;M+H-2H2O;M+H-2H2O Multiple InChIKey=PLYQBXHVYUJNQB-KPKJPENVNA-N;NA;NA 418.0188 70.1 4;4;4 418.3167_23.8 0 159907.9 0 0 0 918594.3 888894.4 350201.7 836839.6 963299 495649 668044 0 487214 829868.8 0 762623.3 0 1080990.5 866346.1 0 0 856492.3 955510.4 831280.6 0 0 0 0 0 815254.1 893924.4 0 0 0 755200 748818.2 0 702837.3 0 0 0 674248.9 0 1039968.6 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 806934.5 0 0 0 0 0 1313715.2 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 629876.8 0 0 0 0 0 0 602436.3 0 0 0 574254.8 0 0 662784.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 833021.7 0 0 0 0 0 0 0 641363.3 0 0 0 744265.3 0 0 0 0 0 0 0 1004597.9 0 0 0 0 0 0 0 0 538620.4 0 814277.8 0 0 0 0 0 802642.8 0 0 231846.2 0 0 0 0 605048.1 1082772.9 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 911944.2 0 0 0 674937.7 684051.4 0 0 0 0 0 0 418.3167_23.8 C13806;C20052 Philanthotoxin 343;Philanthotoxin M+H-H2O;M+H-H2O Multiple NA;NA 418.3167 23.8 4;4 418.3391_26.8 3206387.4 0 0 0 0 1371332 1826622 3042839.5 2165282 3246126.1 3344472.7 2494084.8 1809013.9 0 2587238.3 4479816.4 2515263.1 4536557.5 2451008.4 4529073.6 3921012.2 3257996.2 2191081.3 2199845.4 1733850.8 0 0 2252694.9 2706849.4 2205615.9 4333880.8 2474230.4 5780927.5 3409354.5 2864531.1 4457111.2 3751865.3 1795811.9 2090934.3 4320984.5 0 3885396.4 5100676.3 3015169.5 2367964.6 2265457 6875021.8 2364441.9 0 0 0 0 0 0 4966498.2 4568112.7 3948366.2 2985271.8 1229894.4 3874421.6 3947477.5 1940311.2 2718024 4408387.7 3663852 3526946.4 2540812.8 2228064.8 4741547.5 3301112.9 4500789.3 6177578 1309980.9 2776398.8 0 0 2070973.4 3678114.1 3239444 2691578.9 872279.4 3406522.5 1324708.1 1921105.3 3434585.5 2290132.3 2514037 2249380.2 3488829.2 3260641.1 2307801.9 2035222.4 2314271.3 1023105.1 3727458.1 3658458.3 4282682.6 0 0 0 0 0 0 1626783.6 3649146.5 2354067 4914439 3356715.1 4274174.4 2867709.5 2595247.7 4532799.1 3468456.8 3024321.8 5793966 1691991.2 3100096.5 2887473 3974056.9 2636069 5224456 4751588 4394502.3 0 3050544 2532362.8 2109320.4 3275684.9 3442186.8 2452222.4 2035592.6 4136331.7 3447980.4 8194327.8 2974549.6 2252647.8 3171674.1 0 2974437.8 3694824.9 2260760.4 2146504.7 2708499.9 2546942 3515551.1 1744688.3 0 0 0 0 0 0 1839026.9 0 3696460.7 1700546.4 4373428.1 2562904.6 2399550.4 4671770 1946167.2 1801725.4 2133750.2 4611632.2 0 3010021.5 4640216.3 4338484.4 3312093.2 3334693.5 2132274.6 2797974.9 2790619 0 0 2557706.7 3517151.1 1674019.7 3610003.9 2514715.6 3685642.3 3751048.5 2754270.4 4193751.3 5457057.2 3106652.5 2944924.8 3693325.8 1788362.3 3939619.6 1626410.5 0 3688564.9 7535452.5 2891793 2127451.5 0 0 0 0 0 0 2280732.4 3329612.8 2646677.4 1628338 3665067.3 3669657.9 3218825.5 3852778.2 4189236.9 4421015.3 3103099 2068864.2 2897636.7 2115556.5 4102319.8 3492363.5 429419.7 2523454.8 4658707.5 3800777.9 0 0 3233248.6 1972317.6 2471090.4 2100119.9 3808650.5 2852856.5 5925131.3 2677003.4 2231976.8 2429664.5 0 2017734.4 2084795.8 3949612.3 2567894.7 3906500.3 4089136.1 6115834.1 2213821.3 0 0 0 1879815.4 418.3391_26.8 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_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2] Multiple 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 418.3391 26.8 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 418.3528_26.1 4504590.2 6680839.8 0 0 9671046.9 8737952.3 5742087.6 6903322.5 8427009.8 6964604.9 4026045 6062548.5 7912992.2 9592510.3 7218105.2 7386922 6638365.1 7771415.9 7495532.5 8732870.9 8195653.9 8770246.4 5309258.4 4521202.1 7885979.9 11279112.5 0 7288324.2 8161719.8 3702766.6 9037635.8 5631864.9 4321660.3 8422050.1 6777185.8 5363569.5 7292173.8 10127077.3 6900376.7 6544618.6 5419411.1 9901101.5 8387982.6 8219250.4 6883475 7722998.8 8202239.1 6162357.6 0 0 4382728.5 3680437.7 0 0 8043750.2 5698081.8 11127085 8535093.8 7328301.8 7577868.2 5577179.9 6720933 6530916.2 7968529 7048483.5 10245158.6 6387899.6 5943044.3 7163027.3 9010777.1 8255134.1 8897093.9 5621875 8488332.6 0 0 4648558.1 7091957.3 7191394.4 10201682.4 7420212.6 6330595.7 8155027.9 6184281 5944650.7 5073602.3 6480188.4 5943335.5 8470618.6 6890464.8 7721668.5 6860363.7 7239673.6 7030502.7 7831253.5 7130201.8 10477650 0 0 2719419.1 6699141.9 0 0 6960832 10255266.6 7944758.3 7056187.7 6988131.3 7819063.6 7568954.7 8492960.1 7082712.4 6783999.8 5777693.6 6382775.2 5812757.2 5815587.4 6654120.1 7716348.4 7061622.9 6001932.4 6834952.4 7378881.9 0 6992197.3 7136340.3 7246697.8 8441510.4 7968325.2 6645642.5 5610985.7 4755100.4 6693050.8 6883612.6 9895157.7 10383712.6 9384475.4 0 7665126.2 5295505.2 6481877.2 7835679.7 5833012.2 6551536.9 8446857.8 8062643 0 0 4099127 5188067.1 18583906.4 0 7696022.2 7371413.6 5798075.6 7432396.6 7697225.2 6445149.5 7276222.6 7059948.6 6297026 6220480.1 6199770.9 8602507 7543584.8 8123617.8 7220965.6 7637129.9 6156609.7 6946851.7 8109793.4 6601564.2 6439862.5 9135791.6 8119495.4 6350617.7 7797691.3 6671819.4 7864136.5 7456908.2 6571660.3 6974515.5 7639194.3 7900114.5 7041596.6 7392627 8258015.9 6993582.1 5981490.6 7548375.5 6047376.6 8268778 7252387.3 7205721.2 9156480.3 7215935.5 0 9732053.6 5267595.4 6986576.8 0 18433680.6 7119039.7 6043980 6193213.9 7382931.8 6022315.4 7115645 6813143.1 7022561.6 7443755.2 6849294.7 5896093.7 7415336.4 6980953.1 5741880.8 7442599.1 6813263.2 7048848.4 6449726.8 6747173.5 6025883.9 0 0 6302590.9 5655769.3 5506198.6 6857387.5 7905123.4 6237218.7 7487605.4 6741166.8 6628375.7 6610847 7388465.2 6669005.8 6393400 7323300.3 6514702.1 7959003.3 6839880.4 8390180 7237458.7 0 0 7752125.1 6225787.2 418.3528_26.1 - - - - - 418.3528 26.1 4 418.6615_57.5 0 20119567.4 15969073.7 15247036.8 1394107.5 1863752.6 1961703.8 1028628.3 1718793 1152078.9 3448263.9 288485.5 1397588.9 4441279.5 3276480.1 2284266 779953.5 3550504.3 1292624.4 659500 505849.7 5508905.7 2752485 0 1555681 14006508.5 15112869.5 6416510.4 2546615.9 14979452.5 884620.9 1322208.7 1076410 1176553.5 1921788.7 646680.6 661751.6 6823184.4 656533.4 838543.6 0 538583.4 686689.6 1087543.7 319024.9 711361.3 584532.9 596757 10910377.9 13965201.7 15832975.5 17293147.2 16344306.8 16826871.1 0 916393.9 1797.7 76265.3 4555497.6 4402576.2 1483587.9 10224035.9 980419.2 0 7074904.9 3136600.8 1571098.8 2187783.6 1735136.8 4587702.5 1349697.2 1612902.3 902502.5 1394532.6 16096842.1 17977306.7 1415493.4 1104834.5 882685.3 605714 1256061.7 10093994.2 966161.1 32832.6 2439520.6 110241.5 589273.5 0 1169907.9 1077828.3 1822304.7 703875 6175318.9 1289910.4 63922 273039.5 581899.4 11327574.6 14079717.1 14263958.4 15519415.7 13249331.7 13717959.7 2251385.1 0 932889 2296183.7 1347373.8 1852747 0 1593861.5 889327.4 0 777684.6 663886.3 1819525 5354196.8 0 841187.7 865093.7 2662542 948683.4 1445157.6 14882034 919375.7 761811.3 3620175.9 2349796.9 1828344 2092440.4 983143.9 1886873.5 1386982.7 2052701.4 1088504.6 0 3017879.4 0 683244.4 4152788.1 0 1578298.5 1000764 3589336 2229486 5311549 19487156.4 19033669.4 19333862.3 16308008.6 16904270.5 7121367 2563391.9 1950943.8 1864640 2513241.8 2019064.5 1551865.4 2698821.5 1805436 1897780.6 1289510.2 3697270.4 1567981.7 2167807.6 2679502.4 1521822.3 2872118.4 1892679.5 1210026.8 7440430.6 920657.8 1387850.8 18080700.5 8260862.3 1319167.8 1517021.2 1099549.3 1803636.3 2443350.4 2186246.6 1547223.4 1391086 1494982.4 1750910.9 2856451.4 1206956.5 2286823.9 1393799.2 1689827.6 1530724.7 1219667.9 1603951 1820637.8 2050479.5 1485082.9 22161673.8 19879258.3 18385065.7 17338411.6 13890394.3 12533846.2 555747.8 0 0 0 3624559 0 719964.8 0 991092 4624316.2 3868609.6 2162595.4 879162.6 1473894.6 2407963.4 1880759.9 1038637.8 781293.4 1722694.8 0 15327787.2 14501708 774312 629127.6 984701.6 0 499256.3 647351.1 0 4990087.5 796397.2 725918.9 0 1016815.4 914353.6 823655.8 1079215.7 2198275.1 1014354.6 1791769.9 739646.3 11241177.1 15548351 18193054.1 0 418.6615_57.5 - - - - - 418.6615 57.5 4 418.7977_57.1 0 4288567.7 3438521.5 2615291.2 0 0 0 0 0 0 0 2219705.7 0 0 3738144.5 3940605.4 2271723.5 3139914.5 4005169.8 0 0 2313232.1 2819444 0 2656985 4746967.5 0 3684800.3 0 3352041.8 0 0 0 2512568.5 5060856.4 3230368.9 0 3378615.8 2273374 2984807 0 1972886.1 0 750440.5 7356870.3 0 3004177.3 2266908.2 998352.1 3005682.6 8944696.3 8904578.6 4379694.7 2056145.4 0 0 2207129.9 4260636.1 5522587.8 0 0 2991236.4 0 0 3002658.4 0 759549.7 2313703.9 0 3755579.8 0 0 0 2200571.8 4579519.8 6197659.9 0 0 0 0 3711520 2009547.2 1482456.3 2125299.4 2992177.9 3125168.5 2848053.7 0 2155345.8 3746469.8 5593930.9 2309266 4985121 0 2140630 0 0 2297190.5 2943111.3 5141931.6 5694693.7 1819565.7 6937992.8 0 3685238.6 826764.8 0 0 0 0 0 0 1238271.1 1949730.5 2181358.3 1958377 2970252.3 2528024.1 0 2818123 1534697.1 1224410.1 0 5391075 0 2375854.1 3364855.9 2813542.7 0 1258693.6 0 1166133.5 2452182.7 3556139.9 4416159 4813447.6 3852454.8 0 2791395.3 3823633.8 3801387.2 2384290.7 939130.6 4369375.2 4651821.1 3903482.4 3910202 5407311.2 7138361 9307724.1 5551395.3 2716482.9 0 3555333.4 5185265.9 0 3006614.7 4923352 3525453.9 1930705.9 1882358.1 3064957.6 1464048.9 3006871.3 2654506.1 3097033.1 3732166.7 4041975.7 1836987.1 0 0 3859428.5 4082550.1 4619301.3 2270596.6 3560611.9 4143700.1 4009811.4 1527421.5 0 4588006.3 3045943.5 4181001.6 2015214.3 1891262.3 2921642.1 777638.6 4340555.1 2514211.9 3920503 4124178.8 0 0 2738623.4 2643454.9 1697637.9 1949492.2 2950542.4 9450792 5125800.7 4667152.1 3407831.6 0 3503314 0 4130726.9 2749979.9 3529776.8 0 0 6109087.6 2863572.1 3798289.6 0 3114214.6 2114756.2 2704443 2207784.2 4518027.4 5932963.5 0 0 2638486.7 4405032.3 0 4445555.9 7246666.1 2447534.2 0 0 1594370.5 1924025.5 4521254.2 809305.8 0 4309099.2 0 1904718.5 3485219.6 151804.8 2508044.3 4857509.6 0 1964415.9 3772321.2 5047285.5 0 418.7977_57.1 - - - - - 418.7977 57.1 4 418.8089_53.8 0 0 0 0 0 0 0 0 0 0 0 3187280.5 0 0 0 0 0 0 0 0 0 3555738.4 0 0 2654735.3 0 0 0 0 0 0 3736941 0 2762468.9 0 0 0 1263575.9 0 0 0 0 0 0 0 0 508930 0 0 0 0 0 0 0 3088428.1 0 0 0 2361969 0 1727014.8 0 3001460.3 1424719.5 1329703 0 4751231.3 0 0 0 0 3046413.5 1543562.8 1757250 0 0 1599630.2 3514532 0 0 0 8325075.5 0 2350070.9 3499315.4 2452284.4 2577741.9 0 0 0 1830883.2 0 0 1671114.9 871318.7 2493392.3 0 0 0 0 0 0 0 0 0 359904.9 0 5472693.6 4564144.6 0 882656.5 0 0 2797837.4 0 1803140.7 0 0 0 0 0 0 0 0 0 1850964.1 0 0 0 3048549.7 0 0 0 0 3117362.5 0 0 0 3719969.2 0 0 1597039.5 0 0 0 0 0 0 0 0 0 0 0 0 0 1482047.3 3351285.9 0 0 3224338.5 0 0 0 3231308.1 0 0 4636800.1 1133223.2 0 3253487.5 2803919 0 0 0 0 0 0 305197.6 0 0 0 0 0 0 0 4215172.2 0 0 0 3846574.9 0 0 0 0 0 0 0 0 0 0 0 0 3560982.8 0 3165426.7 0 413253.4 0 1706246.6 0 0 1593567.6 5852844.5 2907548.4 2398977 1329527.9 5515470.8 1928676.8 3795499.4 404043 3978970.9 4512921.3 0 0 4995831.2 0 0 2105144.1 4088917.9 0 2199096.7 0 4091551.7 2768273.5 0 3634458.4 0 2968101.5 0 2846787.6 490598.5 1911146.2 0 0 0 0 0 418.8089_53.8 C04218;C14197;C14198;C14203;C14728;C14730;C16148 alphaalpha-Trehalose 6-mycolate;223366-Hexachloro-4-biphenylol;4-Hydroxy-PCB 136;223466-Hexachloro-4-biphenylol;223355-Hexachloro-6-biphenylol;223345-Hexachloro-4-biphenylol;223455-Hexachloro-4-biphenylol;Staphyloxanthin M+H+NH4;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+H+NH4 Multiple NA;NA;NA;NA;NA;NA;NA 418.8089 53.8 4;4;4;4;4;4;4 418.834_50.8 0 3754808.6 1653329.5 2252190.8 0 1575345.4 1104056.3 1544516.1 0 0 0 604791.5 599710.8 0 1088033.8 793059.4 543612.2 727264.8 1072817.9 474658.7 750499.5 1551437.3 929427.3 1304189.4 1280249.1 0 0 0 0 399704.7 898313.4 1134847.6 0 0 0 0 511043 0 498575.7 1005329.4 900926.6 407194.8 1327863.9 685140.8 5070934.1 724438.9 1486838.6 834335.1 1608076.3 1584096.6 0 0 0 757139.7 1148698.1 1031048 632962.1 1027912.8 1678316.3 462997.9 0 159008.8 988031.3 659653.6 0 0 1727809.4 915702.9 1910852.3 0 0 0 1320257.3 1538018.6 0 0 0 1053748.3 1865420.6 934039.8 1587087.4 405756.4 0 1361435.2 0 0 0 313443.8 1090709.1 0 0 1079282.7 0 853300.2 1228322.8 997802 0 0 0 4983577.2 2691535.8 0 0 535294.9 983989.6 1198243.5 0 0 1411387.3 0 0 357303.3 800711.8 0 3563380.8 0 1596368.7 0 1048638.4 0 2225293 0 0 0 0 0 0 3584799 1258650.9 575195.3 0 0 0 0 934173.7 389793.5 1173739.9 0 0 792120.4 0 0 0 0 0 433838.4 0 0 0 0 0 0 0 0 0 969181 966000 0 1361549 0 0 957689.6 467737.6 405917.4 0 0 0 0 0 1041687.6 0 520282.6 0 0 0 0 0 0 0 0 0 0 1376127.3 0 0 0 0 2311099.8 0 1092441.8 0 893983.2 0 0 0 0 0 0 0 3857824.4 0 0 0 2542942.1 0 693265.4 0 0 1005236.5 558247.4 0 546315.8 0 0 0 1178248.9 0 0 1335930.5 0 0 0 0 0 0 0 0 0 0 1193630 0 0 0 609137.5 0 0 0 0 0 0 820532.6 0 776285.6 0 0 0 562166.2 418.834_50.8 C01967 Ubiquinone-9;Ubiquinone-45;Coenzyme Q(9) M+ACN+2H Unique InChIKey=UUGXJSBPSRROMU-WJNLUYJISA-N 418.834 50.8 4 418.8787_21 3969793.7 0 668333.7 0 2659262.3 1797872 895809.9 1306974.6 1185726.2 1306649.6 1049974 584479.3 1437560.1 510040.4 743847.2 1007085.3 452180.5 0 0 2077951.3 0 364148.4 1251326.5 1199279.3 0 1346491.9 0 0 0 621706.3 1191250.5 1043371.1 556129.5 0 0 505649.9 1253682.4 0 1108812.6 92321.7 26423.1 32069.2 0 0 94294.6 11632 98621.7 95644.4 76392.5 0 1424774.2 332080.7 308226.4 0 70503.7 3797.1 182857.4 448874.9 279434.5 2690451.3 156940.4 400930.4 113304.4 2912184.2 485267.3 291650.4 2249969.7 300107.6 476713.1 2263159.5 813680.3 275039.7 221473.5 311707.2 0 0 0 377687.9 226264.2 0 280113.1 1166263.2 439445.7 294584.6 2037803 198064 965646.2 438409.9 184998.8 301607 39313.5 249758 0 878302.4 369204.1 124132.2 164899.2 450631.6 0 0 217983.6 0 424961.4 332527.8 237790.8 963994 176266.7 903762.1 302731.5 240050.5 219571.4 735773.7 311425.8 346729.6 340774 460046.2 475059.7 652848.3 603641.1 150240.4 696087.4 213498.3 353736.4 0 513290.8 493632.8 530359.3 2280406 615382.6 236805.1 264353.4 154640.7 319421 314317.8 368111.2 435083.1 301716.1 355378.1 213671 2470823.6 357463 277138 2253076.1 263531 290996.7 360078.5 3765237.7 201403.5 0 0 0 0 2957094.6 266748.5 334099.5 426410.4 434274.2 539166.3 343177.9 159330.2 195433.5 130824.7 300325.4 462325.5 293533.2 139486.7 334141.2 446709.2 406230.5 339771.9 124461.5 228563.7 562352.8 1106921.7 0 2163155.4 347933.2 105818.3 278540.6 0 2297698 0 195276.6 121513 274931.4 310551.5 255203.2 0 449129 0 0 529302.4 0 2020407.7 406523.6 387530.1 0 1936537.2 553970.2 2980798.6 402452.7 0 0 1853099 332974.1 319106.4 336600.9 417947 343018.1 778535.2 357111 1543061.3 0 388510.8 240386.9 333605.2 0 312583.8 381757.6 622620 321417.9 297459.7 0 383142.3 378539.2 234631.4 308226.4 312943 363919.5 343863 239637.2 0 236117.9 325330 338783.3 356392.6 573943.5 273696.9 371896.1 249603.1 237043.9 293086.5 245668.1 0 0 4574570.1 1366386.6 418.8787_21 - - - - - 418.8787 21 4 418.8908_59.5 6708020.9 8350090 9677623 9685707.5 1416697.9 1010630.6 0 988033.6 2229821 1733027.5 437988.3 963760.2 955239.7 1267817.9 595471.1 1025930.5 1565042.4 1352940.6 1317914.5 1338510.9 1864170.5 1551846 836149 0 1505876.7 8260732.5 7273480.9 3021009 1299491.7 1580804.5 1381266.4 991023 2030174.7 960717.5 1294877.7 770761.8 1381428 1457584.4 948760.5 1404588.6 1015689 2523743.4 1511414.2 2331624.5 1694866.5 1210964.4 2519028.8 2482105.8 7371707.8 7466968.5 10261126.7 9050747.8 9590932.2 9490142.9 1270920.5 1567469.9 1261746.9 2244652.4 539276.8 724206 1194984.9 952953.6 922573.6 5541257.9 308993.2 1068232.5 1394649 920219 1123106.6 1343074.7 959168.3 2722074.9 1646584 1053787.9 8265195.7 8529335.4 904784.1 745418.7 1577433.2 1433793.9 1509284.3 872108.7 1427707.9 1343275 767690.4 1867607.8 1636397 579351.5 1830189.3 2408039.3 801116.7 1426210.5 6500999 875847.9 1872878.6 1204460.3 2969608.9 7987882.9 7617110 7122999 8849067.6 8550528.4 7894108.4 0 1284681.2 809444.5 1517015.8 2939532.1 1408632.2 1455261.9 629686 756705.1 1774284.2 1396568.7 1246828.1 1580665 1531088.1 459435.1 1290727.7 2018538.5 1802930.7 1244502.7 1744586.3 8684330.3 1705687.2 2038779.7 2504352.7 1360747.5 711959.1 1193139.5 935769.9 2738017.6 2635080.2 2064404.1 2317248.1 738979.4 692295.4 0 968792.4 1525396.6 1275528.7 1455016 1772276.7 1664088.3 2222651.2 2674133 10231204 10524270.7 8546488.6 7905535.9 8860150.7 5302893.9 1132259.2 833931.1 822082.7 984521.1 1680577.7 916867.6 4015684.5 1477867.1 2552129 2204675.8 1061517.1 1988430.3 2340601.6 1954259.6 3038326.9 2532653.2 957818.5 536636.2 1205127.1 1118844.6 1008457.1 9035638 6554868.6 860485.2 1795193 543572.7 1875292.8 1503779.5 1871156.9 2177641.8 1298468.8 1841621.8 1923976.4 2365748.2 319674.8 2731385 662459.1 2088330.8 2376217.2 1048151.3 2724159.5 2330041.7 1574249.6 1019707 12021301.8 11628700.3 5943274.1 7184490.5 9007582.9 8357574.4 1628323.1 0 968444.9 574927 357020.1 787441.9 1020443.8 1681009.4 2133044.8 611273.9 2897910.3 1061867.6 2041580.6 367476.3 1837082.1 391327.8 2624223.2 1658071.7 1640938 1365589.8 9080427.3 10140708.4 1156010.3 1579934 1079350.1 768921.1 1042287.3 1472922.2 1239543.4 6316502.5 1727653.7 1686029.3 0 1981045.5 1765625.6 945368.6 1818943.2 2274321.3 1057656.3 1271633.5 1566003.1 8549166.7 7752179.8 6286675.4 1276108.7 418.8908_59.5 - - - - - 418.8908 59.5 4 418.983_59.1 0 0 0 0 2012076.8 3537241.1 2611059 1732023.8 0 3072956.1 0 1467271.8 1610001.8 3088819.5 743992.7 423686.1 1262754.2 3668568.6 1072899.8 1096656 1285987.8 1721055.9 0 714191.8 0 0 0 920035.2 2371243.6 0 3272582.2 3883726.2 0 1220916.8 2037163.8 0 2688181.7 0 939365 1642498.5 0 4045859.9 1635437.2 876315.5 2583133.9 542612.8 793845.3 2307600.5 129827.6 0 2797386.9 0 0 0 1467032 1561537 3086076.5 997786.2 0 1292650.7 1419868.8 0 1004615 1293394.7 1366403.3 0 0 0 0 1219494 1367601.4 748482 1231105.5 0 0 0 0 0 1800204 0 1363986.2 0 4367571.1 0 0 0 3620718.8 1320042.3 1557494.2 4912245.8 0 1210958.6 0 0 0 1548204.1 1176169.6 0 0 0 4119241.4 0 0 2512740.9 1253725.3 884864.6 936332 1209769 0 1888826.2 0 0 1785665.1 1781777 1168532.8 2023741.4 1075516.5 1795424.7 6417104.1 975994.8 2249422.3 1504642.6 1620790.1 0 1097145.9 1997055.4 0 1502507.8 1318934.6 1963464.1 2255454.1 885584.6 1725914 2469265.6 2464611.7 901442.2 913541.7 0 2535202.8 0 1302949.4 1998306.1 3221011.1 738970.6 1466646.8 1944264.3 0 0 0 0 0 0 2304785 0 0 0 0 2656068 2326911.1 589476.8 1240657.9 3750188.5 850626.9 1455588.8 564819.3 4972807.5 0 736833.2 990176.4 0 836016.8 921779.7 0 0 0 658380.7 1643920 1205455.8 2414343.2 1850980.7 0 2291124.6 985772.5 1317722.6 2178561.9 1584751.2 1041047 1132455.8 1980997.9 0 1779767.3 1630596.2 4277582.6 2588106.7 1716875.5 1645290.3 0 0 0 0 0 0 1802055.8 0 0 1372877.9 643815.3 0 1495784.4 1255375.2 3728780.6 0 1712345.9 0 843878.3 1787755.1 1759770 3603470.8 1351728.6 0 2022780.6 3044202.5 0 0 1395942.6 1938353.9 3890049.1 972785.2 735670.4 1752379.6 4470919.7 1514405.6 1216399.2 0 0 404056.2 1224499.9 1477824.6 0 2413774.2 0 0 1812513.6 0 0 0 0 418.983_59.1 C13702 4-Acetamido-4-isothiocyanostilbene-22-disulphonic acid;SITS M+H-2H2O Unique NA 418.983 59.1 4 419.0468_75.8 0 0 0 0 0 0 0 402341.6 4151566.2 0 284599.7 0 0 0 0 869118.8 0 0 0 1996386.9 414507 0 0 0 0 0 0 1036721.7 0 0 385531.6 0 360589.8 0 698617.8 0 0 419393.2 387491.1 0 698702 0 0 1211879.2 0 0 0 0 0 0 0 0 0 0 0 376521.6 0 0 325188.7 0 0 0 399454.7 0 0 1272512.6 0 0 2033047 0 0 602018.5 0 0 0 0 1324618.9 0 0 669161.5 0 4426142.6 761700.8 1041410.9 1084646.6 744110 0 0 0 0 1116653.6 0 0 434973.9 0 0 116866.2 0 0 0 0 0 0 1097755 0 0 0 0 0 0 0 545102.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1024647 0 0 0 690355.7 4150443.1 341015.3 0 409323.2 0 0 0 0 0 0 0 0 0 0 1012857.6 0 0 0 0 0 233669.8 0 0 602912.6 779143.9 743018.2 0 734487.8 303239.4 0 0 0 780979.4 594651.1 618575.9 0 0 1413263.7 1499937.4 0 763129.5 710932.5 0 0 1269947.1 575347 0 0 351956.7 3074895.6 0 0 0 0 545830 349147 0 0 2424382.3 0 0 0 0 454826.5 0 0 0 0 0 0 0 0 0 211580.9 0 0 0 0 1038287.8 3555635.6 1403342.5 556781.4 360673 0 461414 246442.1 0 0 939533.4 0 1296070.1 0 0 0 0 0 206866.4 0 303515.1 0 0 0 429618.7 0 0 0 241130.8 795664.5 1831577.9 381227.8 0 0 0 3267082.1 0 0 419.0468_75.8 C10332;C10358;C11745;C18653 Diospyrin;Isodiospyrin;Succinyl sulfathiazole;DNOC;46-Dinitro-o-cresol;24-Dinitro-6-methylphenol M+2Na-H;M+2Na-H;M+ACN+Na;2M+Na Multiple NA;NA;NA;NA 419.0468 75.8 4;4;4;4 419.3154_24.9 4660916.4 12136817.6 4615308.9 2663638.1 24555631 6289264.8 4036067.3 4610500.2 4692028.1 4731919.2 3147854.1 7374821.8 3332615.2 8710801.5 3940723.7 4097665.2 3637684.3 6971033.9 3881459.2 5857418.7 10373642.6 6415491.2 4221280.2 2685770.2 5894729.1 2811615.4 3277218.5 3639053.7 5830164.3 4184571 5579840.7 5132055.8 4285656.7 5397373.6 3239245.6 4808297.6 4002205.4 4057549.9 4358089 32344523.3 2762321 5196846.2 5846299.2 4159141.4 4983930.2 89012551.7 4365585.2 4056758.8 2924447 2723818.6 7278480.6 4508330.4 4870775.7 3689451.4 95679834.1 5492757.3 6732517.3 8836226.6 4192222.5 4384458.3 8193752.4 7328368.7 5613813.6 7364599.4 5316767.6 6326872.9 6113023.5 4487693 4927201 5603058.4 5936634.4 4803001.8 4597932.2 5179734.7 3756328.3 2463412.7 11953883.4 6178636 5139404.6 12579082.3 5394935.9 7373965.1 7981469.7 7944055.9 5254876.2 4973616.4 4943517.4 4228783.1 4739245.5 4055739.3 4468411.7 8892460 5004521.5 4706655.4 4775599.2 5182058.1 22058856.5 3291999.7 3490528.3 5973513.4 4140644.8 0 71957.1 3591245.5 34639914.6 2649761.1 4684546.2 2162741.1 2742799.9 6406160.6 4155346.7 2974047.5 1440712.5 1753807.2 10152975.2 1155769.6 53955048.8 191339.7 29401990.6 5556605.1 111882.8 12954849.4 10250657.5 0 12883702.1 7786804 60816.3 1633006.2 2645523.3 3891665.4 1414111.6 8114451.9 4631593 3819346.1 20739599 18605635.6 5729200.3 0 6228822.4 1770016.8 4825317.4 5767484.1 5444489.8 2166213.3 29331189.2 7560387.2 0 138671.5 17367324.8 9384200.6 700438.6 0 18770936.9 448529.5 5524827.6 21331892.3 5289132.2 5585932.5 2511087.7 5146128.5 4146816.3 3027353.9 5795888.3 17295288.4 9991.8 12083909.9 7096732 3954535 5789984.1 3508666.1 10613630.6 3016665.7 6928351 2717801.5 2250171.5 2360234.2 21302240.9 1895434.1 5223837.9 6880941.2 9712361.9 9823087.5 3181320.7 5981604.2 7121307.3 22374942.6 6293022.7 5816610.4 0 4748991.8 7771518.3 15886705.3 16375701.2 6334948.4 9192615.9 10587398.4 0 2270930.8 17034577.9 26240858.9 0 0 5253855.2 29363978 5926411.2 2100584.8 8430845.8 7290995.2 4823185.1 3409061 8865993.8 2901301.8 12088450 7109195.4 5136740.9 4534096.4 10830125.6 1198787 10838404 5665136.7 5607686.7 3435185.1 3357057.9 3940115.8 5975002.4 3230062 3933703.5 3186611.8 5401543.8 2778217.4 3298330.7 1542477 6223087.9 7438493.5 0 5114170.5 8667889.5 3335542.1 69568854.1 10180322 2483679.5 7275722.9 3501721.8 988749.7 1382587.4 9481143.5 5829680.6 419.3154_24.9 C15221 Diisononyl phthalate M+H Unique NA 419.3154 24.9 2 419.3156_249.3 6013663.6 6525089.1 5309319.2 5006235 5497776.6 3434307.6 6631534.3 3874668.7 6281394.2 5399272.1 3195624.9 2953663 1425092.7 4418344.5 5243139 3725534.7 5755197.8 3567178.4 5814768.8 6969717.1 4786658.8 7064351.9 3795226.4 5439878 2331299.8 4411726.6 5866315.9 7478966.4 3958454.4 10429692.5 6830579.2 4036481.5 6378644.3 7016560.3 4074346.7 6439469.1 3288537.5 5099476.1 5241669.9 4620962.4 5177735 5966222.4 4855915.4 5723843.7 4757011.8 5098973.3 3682498.6 2560505.6 4719106.1 6063878.3 5165111.9 2179284.6 4591981 3919836.6 5301180.3 6063643.5 6660114.3 1162294.1 4503223.4 5704306.2 5684158.1 4529947.2 3833050.8 3540986.2 5487275.2 5092285.1 4954318.5 4227367.9 6108737.6 6145407.7 6554690.1 6846148 6102812.7 2344310.7 5694518.9 4782404.3 5338148.9 3280083.9 7764897 4281603.9 6564001.4 4638830.3 6131011.2 7202319.2 7241962.4 5811731.1 2376623.1 5424199.8 5032768.2 4851808.8 5284151.3 5309732.6 5443382.1 4201998.2 6357941.4 1591175.1 6243689 6563304.4 3121542.1 5806841.1 2850711.1 5449875.2 3739596.8 4874924.7 7504214.5 6067989.7 4245341.8 5460540.4 3643214.7 4868735.2 5268598.4 3712387.3 6180240.1 2682054.1 7202547.3 4667473.4 6393751 5876806.3 4469610.8 4757882.9 4049201.1 7713929.4 2966887.4 6138056.5 3968228.2 5786339.5 4087363.5 5856577.8 5116990.9 3288013.3 6309742.4 6036261.2 3029297.2 4105472.9 6782780.3 4818889.7 7536565.4 6615214.7 3298181.9 6461214.7 5046477.1 4098126.1 4767284 4569141.3 3461807.6 8872733 5339776.1 5646590.5 4707716.8 5587819.6 4127019.7 4696973.8 6486481.4 4047813.6 5230554.8 8032348.3 8121384.1 5503605.5 7457804.2 7250939.6 3016930.4 3662280.1 3882492.1 5706107.4 4041329.8 3688999.7 2006496 4935413.7 6792944.3 5991433.2 4969913.4 5049981.1 5240114.1 7628964 5532997.3 5181212.5 3829337.6 2749637.5 5321626.1 5701417.2 2572735.1 2837121.6 7073666.5 3887485.1 6253423.7 6568262.8 5664463.2 2467870.4 6756300.5 5499496.4 3470302 3145163.9 4440046.8 4978558.1 6442268.6 4931056.6 5326746.2 7720854.8 6027676.2 1880883.6 5928802.6 5548330 8300467 7534082.4 5450025.6 5375321.4 4319075.3 4278903.3 3880259.7 5502868.3 4488756 4985993.2 4917419.5 3065932.3 5835442.7 3791974 5365886.8 5911619.3 4874365.7 3511522.8 3732361.3 9386088.6 2634393.2 4221806.4 5820193.2 4354775.5 6385849.5 5703312.3 6381250.6 5655552.9 6330265.9 7151108.5 3252580.8 4929750.1 3760042.2 5767737.3 6098660.9 3071644.7 5795289.1 3205070.7 5696982.6 5716175.2 3877445.5 2989424.3 4175314.2 4835931.2 5606524.5 419.3156_249.3 C18784;C18828;C19914 Dimethirimol;Ethirimol;Myriocin;Thermozymocidin;ISP-1 2M+H;2M+H;M+NH4 Multiple NA;NA;NA 419.3156 249.3 4;4;4 419.3516_25.7 4362947.2 24410786.7 7637334.5 2912872.1 1917803.5 5964477.4 2975250.5 1838215.2 3562700.5 7057068.4 9081285.7 2275557.5 0 0 1241817.6 1253490 1493611.9 2784353.4 5641203.1 1293030.1 3426443 2734693.2 408664.9 3404017.7 1930689.8 37813264 18908118.1 17856525.8 2029119.7 8152616.7 3634437.5 1864397.3 7903068.9 5014227.7 4238201.1 4927955.5 3246383.9 2372315 3818015.2 4842175.1 1626256.2 3936054.1 3444664.9 190763.9 5520266.4 7864561.1 1804917.5 5344873.6 17859210.9 55742921.4 20042281.6 14515116.2 25821038 29336261.2 2053786.1 1049983.4 1615036.2 0 2960055.7 2649167.5 0 4608599.6 1176042.8 2060932.6 17974687.3 3600852.5 4337781.3 1626516.2 2713891.7 2037523.9 5239133.6 3850408.9 3121406.6 0 11206479.8 34212442.7 0 4340828.4 2573428.6 3647302.5 2794747.9 2620724.5 6026171.7 1550263.3 4784688.9 3630118.9 6080797 1437977.2 2837897 3622314.8 938978.5 2828079.2 10711909.2 0 2857582.5 3145742.7 4375190.1 54038402.6 2384341.1 4450194.1 31238930.4 0 51366996.3 726576.6 7385546.8 1546452.1 3102210.8 2066798.8 3686299.9 3140749.4 1896627.7 2627518.1 2628967.4 2518789.5 11155970.4 1584058.3 6501524.9 7484644.1 3312307.7 5268155.9 7333966.7 9025897.5 3597474 0 3764071.9 0 1432017.6 2491302.8 5636425.8 2227315.2 1227923.1 5997023.3 3260619.8 2012967.6 0 2243226.1 1303352.3 0 4608217.2 1898789.2 3284741.7 2658698.5 3243520.5 0 3950023.4 0 26796941 13308948 28415474.1 13749967.9 0 47136573.9 2830125.9 1452265.3 5377186.8 3349925.2 0 1560309.9 4414267.4 1847641.9 1247848.8 4204136.9 3425734.3 3528495.3 2930603.6 4623960.6 3995635.2 3723364.6 10818751.5 1148353.3 1920875 2983416.9 1729627.2 6257409.2 47714273.6 2960711.2 4298017.6 6197571.4 4023093.6 3050309.2 11972929.9 1547050.5 0 0 4152090.5 3059882.5 3307748.9 3454252.3 0 3118577.8 2889329.3 0 4665816.9 3572184.3 4756948.1 2059180.4 30736926.8 16275875.4 4179714.1 2254038.8 18857055.8 37812409.3 2265401.9 10926173 3686890.1 3016315.6 1758442 1319348.3 885212.4 2200531.5 3297320.9 3182371.8 3289864.9 963440.9 1623614.7 4336688.1 6791977.4 0 0 4247243.3 5068854.6 3586267.2 23098980.4 0 10029560.6 1748216.4 3599889.9 820778.6 2417553.2 2117052.9 1938030.7 45186592.1 0 1668382.6 0 1712099.5 1660899.8 2621132.2 3858861.5 2223387.5 1522418.1 3284089.5 850650.8 15399467 16969014.2 26907140 2045736.8 419.3516_25.7 C05445;C05453;C05458;C05499;C05501;C06341;C15518;C15520 3alpha7alpha-Dihydroxy-5beta-cholestan-26-al;7alpha12alpha-Dihydroxy-5beta-cholestan-3-one;5beta-Cholesten-7alpha12alpha-diol-3-one;7alpha12alpha-Dihydroxy-5alpha-cholestan-3-one;17alpha20alpha-Dihydroxycholesterol;20alpha22beta-Dihydroxycholesterol;(22R)-20alpha22-Dihydroxycholesterol;7alpha27-Dihydroxycholesterol;Cholest-5-ene-3beta7alpha26-triol;Cholest-5-ene-3beta7alpha27-triol;(24S)-Cholest-5-ene-3beta7alpha24-triol;5-Cholesten-3beta7alpha24(S)-triol;Cholest-5-ene-3beta7alpha25-triol;7alpha25-Dihydroxycholesterol;5-Cholesten-3beta7alpha25-triol;3beta7alpha25-Trihydroxycholest-5-ene M+H;M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=YWGOKHMOJTZGBN-SBOSHUFNSA-N;InChIKey=HHVQPBXBALLUDF-VYSDRBBMSA-N;InChIKey=HHVQPBXBALLUDF-PUOAGSAWSA-N;NA;InChIKey=ISBSSBGEYIBVTO-IVMOZYHGSA-N;InChIKey=RXMHNAKZMGJANZ-DTTSCKGMSA-N;InChIKey=ZNCHPOYZMVVJCK-BWTOXAGFNA-N;InChIKey=BQMSKLCEWBSPPY-IKVTXIKFSA-N 419.3516 25.7 3;3;3;3;3;3;3;3 419.8073_129.8 0 0 0 0 3982802.8 4749554.2 4125902.9 1293451.5 3760192.9 689711.5 1048059.2 1529466.3 1664463.9 3314569.6 0 2707238.9 3424497.6 5361791.6 1311197.4 817482.5 1139949.3 4279861.1 4228313.4 2018234.8 3035496.7 0 0 1324736.3 3308241.3 6900197.1 1287482 5498139.3 1845914.8 2518348.6 8847923.5 1337320.9 1553814.5 1451606.3 1162549.6 1851279.5 1987637.4 4195760.4 3301143.7 2994254.6 1212842 1283508 1046977.7 2306702.7 0 0 0 0 0 0 1780534.9 4275625.5 1473751.9 1186408.5 7150488.4 2025580.8 0 2267579.6 2443697.1 0 3666443.4 0 4786668.3 557184.1 0 0 1394354.3 1935086.2 358179.1 0 0 0 1833355.6 0 1967510.9 0 1660275.1 0 0 1824517.1 4026228.7 2429239.4 1794998.1 1689548.3 772266.7 4078916 3169358.2 2435165.3 0 6741576.7 5305668.6 498772.8 665805 0 0 0 0 0 0 4652608.9 2726434.6 0 1192024.2 0 6868567.1 5025501.8 4884040 0 0 4024464.7 4065007.5 1281988.3 1564748.7 866319.5 0 2077153 5070861.6 3137499.1 3952641.6 0 1817726.3 824489.6 828546.2 986888.4 1057058 2591500.8 1690120.9 1050214.6 1153307.1 1389515.8 1746090 1889341.6 976680.9 3681723.2 2478632.1 1342477.9 1101583.3 1790307.5 1358458.1 1447250.2 2622739.9 6015905.9 0 0 0 24215.1 0 1134483.7 4830636.9 1427498.7 4502832.9 8005674.3 4316029 1400239.6 1785752.2 4161931.9 3102062.3 1440223.2 4011137.3 2398398.6 4956323.1 1899384.3 3496605.6 1443650.5 2251540 5591442.8 1432807.5 1938854.4 2475259.8 0 0 752463.1 845494.8 1713139.2 0 0 1762533.6 0 993827.7 1907968.9 1382474 1069776.2 0 1162211.1 0 3502583.2 210838 0 0 0 3457786.9 3454348.4 0 0 0 0 0 1425025.8 0 8083519.6 0 2014067.3 6200464.8 2259019.1 0 3750008.4 0 4164409.1 5815504.3 917016.3 1713616.7 0 0 749140.3 1651416.8 0 0 0 0 0 0 2122251.9 1529999.1 1142557.1 1302586.7 1531195.5 1928703.8 1627851.4 1556572.5 1737493.8 0 1456607.3 0 1260654 1900667 2683155.8 1958607.7 5192803.1 2794221 0 0 0 1405918.2 419.8073_129.8 - - - - - 419.8073 129.8 4 419.9836_66.8 2172137.7 3146495.8 1502620.1 1556166.6 2829551.9 9287717.9 3695593.5 4884430.8 5001267.2 5087568 8669063.1 3286392.9 2833264.5 3217325.5 2723484.2 2031974.4 2455075.2 3282583.6 3678279.7 5078845.4 4891228.1 3620840.6 2389533.7 2607060.2 2442295.7 1994953.1 7149130.2 3059922.3 3544622.4 4773800.6 2626875.9 3083182.4 3510443.6 4256328 3349397.8 2326364.6 6558621.2 1693057.9 1910964.9 3679110.3 3907263.2 3788091.6 2921710 3909454.1 3170607.8 2694830.4 733552.3 2322862.3 1518745.6 14537665.2 2123904.7 0 643920 858111.4 4759741.3 3893933.1 4437421.4 5080988.5 4856602.1 4195563.7 2195294.7 4935549.9 5175440.1 3731191.5 2178497.7 4447043.1 2677249.3 3819516.4 4407737.2 5319785.6 4164499.1 3213026.9 4267707 2850601.8 5243173.1 1535882.5 1871233.8 6336957.8 4218613.8 3350837.8 4185077.2 4854510.5 5631042.5 3745439.2 4518830.1 2924981.9 5549449.6 4722699.1 8471231.9 2950457.7 2411711.1 2422162.4 7691838.9 433276.5 1804698.5 1692534.1 3268325.8 598087.5 333270.4 2046927.6 2658896.5 8483529.9 2048135.5 1318887.9 4356146.3 3275490.1 1208453.8 2254111.9 1167452.2 7095390.6 5272762.5 4687359.6 3016979.1 6256543 4620727.5 3804216.1 4486616.6 3072169.1 3949511.4 2221871.6 1780715.1 3204391.1 2490506.5 2474918.3 4817371.4 3156990 7887696.1 4186252.9 2948056.8 5530970.3 0 2426990.2 3879493 2042062.4 2403453.8 2427325 1470054.7 0 522683.2 0 5024846.5 4294893.7 3768372.5 1493861.1 2887505.7 4033233.4 7501105.4 6080032.1 2242207.9 2684052.7 2702294.9 5396689.4 3921599.3 2893181.8 5017546.4 4990846.6 2107080.6 2992785.6 3391884.3 2148349.3 2078414.9 4620561.8 17573953.1 3516611.7 3668792.7 4274142.9 3833678.5 2798724.7 2435309.3 0 3055136.7 2236025.5 2943166.6 6287343.6 8012123.6 2472974.9 3109350.7 3203425.6 4504232.2 2614336.3 3250460.1 3742164.7 2670346.8 2869249.7 2992071.3 3622928.5 5682028.4 2815834.9 4722172.4 3040430.1 2642676.9 2780548.1 2873336.9 3536893.6 3016544 2239407.6 2239662.2 4525902.3 2154525.8 1537216.7 1580028 2521764 3861048.8 2160832.1 6341437.6 3375621.2 3294227.5 2316692.3 3851373.1 8298330.7 0 5029004.6 5455588.5 5348278.1 945691.8 2846640.7 3645919.1 3690592.8 3432301.2 6660321.4 3018701.7 5465968.2 819677.9 1065306.5 3978947.5 4544620.6 6377273.8 2563449.7 3146825.1 1788338.7 3597399.9 4242141.6 3023021.2 2776715.9 0 4453333 2936202.7 1986535.8 10669314.5 3196443.7 1402658.7 2963877.7 2921243.3 1993799.7 551689.7 5481291.1 0 419.9836_66.8 C10934 26-Dichlorobenzamide;DCB 2M+ACN+H Unique NA 419.9836 66.8 4 420.295_24.6 0 148430.9 0 0 427594.8 0 528656.6 0 1481597.9 0 0 0 338549 0 1277022.8 1049165 0 3256978.1 1643589.3 1422976.7 1571012.9 1371059.3 169095.2 0 4016089.9 0 0 1731566.5 4445661.6 1336550 1656282.5 1532997.5 860844 770290.7 671237.7 2090634.8 0 5429683.1 3575401.5 1910533.5 1904764.9 2883449.9 0 4108599.3 2254083.4 2401762.7 1757556.6 4884252.7 0 0 0 0 0 114225.9 0 2192924.2 0 5042068 3491821 1386258.6 1513484.2 1213182.3 1599820.4 1494787.4 890192.9 1725033.2 1724657.8 1412393.2 2437742.5 2788332.7 898247.9 0 2071100.6 2410586.4 0 0 0 2834837 1942567.2 8804687.6 1792558.4 3254073.2 1050402.4 994322.9 488350.4 1288754.8 673018.9 1556691.7 3249514.2 714323 1919612.7 1131295.5 0 3022931.2 1453225.5 1880237.6 1708303.5 0 0 0 0 0 0 1293298.4 0 1171945.9 1000600.9 1558435.8 985769.9 9526950.6 1661238.4 2293965.7 650360.9 1780777.3 1305131.7 2514605.2 1836448.8 2623197.3 1885699.2 0 1545569.9 2225792.3 1943731.7 0 1381800.4 1501706.3 0 1651377.4 1635012 0 4353501.9 0 1553939.2 1023900.7 2168274.7 2410855.2 2997213.2 0 2347484.8 2825268.6 1379103.9 1498572.1 2131953.1 579585.3 0 0 0 0 0 0 0 0 1525173.5 0 0 1476026.2 1794344.4 1488149.2 6863102.5 4393994.9 2334730.2 0 1537919.2 2061552.4 4092972.3 0 6181681.5 3838236.8 0 1779382.9 532343.1 0 808161.9 0 0 1523342.8 1002535.5 1902774.8 594030.7 2584689.6 1786333.5 0 0 363996.4 1405525.7 3067156 0 792680.8 0 1217556 1728705.1 2259320.6 0 1580557 3464405.1 0 0 0 0 0 0 0 0 3284844.2 906444 522616.3 0 3071887.1 0 4497207.3 2837462.2 2409123 988189.3 5487621.9 0 1368553.5 0 0 760120.8 862381.3 0 1366094.1 0 0 2007931.8 1975475.4 0 3065178.4 2422660.3 0 0 0 5116690.8 994178.7 0 328472.1 838797.4 0 0 0 2008023.2 2394127.5 706535.9 0 0 0 306532 420.295_24.6 C06635 Erythronolide B M+NH4 Unique NA 420.295 24.6 4 420.3121_24.2 3117035.6 0 1829764.2 0 1676796.5 1271963.5 2078596.8 1070987.2 2055008.3 3448324.8 2343244.7 2984030.3 232344.4 1502818.2 2242838.7 612652.3 0 1484076.7 5243856.9 8882310.7 0 2989773.9 1969980.8 3623311.1 522897.9 0 0 125152.5 2008561.1 0 0 1559011 0 77098.9 5103135.6 0 5347590.8 98674.3 840223.4 1208252.6 1708191.2 2459522.4 400573.4 4595413.1 5050483 1447001.3 0 0 0 0 0 0 0 0 4631470.2 0 1537107.9 1945323.6 491056.7 1806231.6 451979.4 2313260.2 497895.4 4503845 878855.4 2208312 2027980.2 1576160.8 755899.4 783215.8 873764.4 2402258.4 1546511.3 0 0 0 617761.8 1331710.7 781218.6 1559512.4 1935030.1 3517047 3989406.8 1511568.5 1681565.6 1079952.8 1176606.7 1323497.4 2982274 921053 0 251692.1 202741.5 235473.7 1757902.9 5536719.4 4582092.4 0 0 5161830.9 0 694861.6 672453.4 1229699.4 1721308.6 1417890.1 1248661.5 2529061.1 1533687.2 1696404.6 2090013.5 1004420.8 2243298.4 1213195 1150079.1 1225062.8 2289729.9 1562443.5 2455058.5 1174247.7 1113959.8 1522563.6 1635489 0 932582.4 14206444.9 1290819.4 1295723.6 1006591.7 1507288.2 1113850.6 2062115.7 1755951.8 1273675.4 1331095.1 1281844.3 1175553.1 1212918.2 1450154.7 922346.5 1686252.4 1539674.6 1140401.2 935556.8 2147002.3 11178740.5 0 0 0 0 0 334147 918746.9 1321560.1 618853.9 209067.8 906457 11829.4 1692530.4 2264913.3 2556712.9 427943.9 0 437528.7 5370914.3 4283073.2 587080.9 1230942.3 10412254.1 302430.9 0 769691.2 1677616.5 0 1774939.3 0 1791242.7 2092649.1 6466968.6 3086117.8 1570844.3 1875354.5 364287.2 682651.9 1626153.6 1294748.3 4483142.4 539705.8 1621431.9 1435107.7 522532.2 1373265.5 3600084.6 3043416.6 5691761.6 1720896.4 0 0 0 0 0 0 2408125 168305 1496314.1 1775488.2 1007192.9 145117.2 3908343.2 0 178398.4 6215.1 1863506.8 201792.5 2021732.2 908039.7 9055983.1 1536068 2608144.6 3141051.6 1207284.6 1010954 1167424.7 0 257606.1 1872558.5 536146 1013176.4 225884.4 10096328.9 717295.5 7528202.3 2018804.4 478268.3 1277230.4 1381289.9 1778552.2 3421596 0 1291163.4 1036318.4 2530648.5 612345.9 0 1171834.6 577282.9 3003902 420.3121_24.2 C12157 Myxalamid S M+H Unique NA 420.3121 24.2 3 420.3189_219.3 270420 579777 1251616.1 336365.7 1045016.9 1185831.7 352852.5 1573307.8 1052407.6 678678.2 1699610.2 827339.1 1161661.2 1391461.3 1027366.4 1167207.5 691882.9 594352 1351050.6 990799.7 1246341.6 503040.2 567626.7 792389.5 1222037.4 1195113.4 781228.2 534937.6 751170.9 1646408.4 454556.7 1150137.2 808344 1525395.9 774681.2 885080.8 1177382.5 919402 987568.2 1037133.9 761599.2 1086239 1061347.8 744529.5 873264.4 797230.5 881344.7 1171088.9 325009.1 1101176.3 602394.7 1009506.7 799670.5 481477 1162302.8 1202951.5 578570.6 408123.9 918824.5 967245.3 375609.5 1298634 560006.4 356412.5 593038.5 721254.6 1282958.5 1382133.9 553497.1 1274419.1 1034822.2 1469585.4 405235.8 695986.1 554213.7 510970.9 1129036 902741.5 1167789 970778.9 1292592 826384.2 1270593.9 586133.3 1041925.4 1269941.1 1225891 652111.4 753812.3 835269.9 1153301.9 1755801.8 1263766.1 1303485 1029157.9 1137014.4 762680.8 486864.9 452905.6 685137.1 691045.4 1253810.6 253270.9 1549433.1 669623.5 1271030.9 587263.7 1181228.9 1502144.8 972694 962521.8 311713.6 742692.5 490794.4 1004667.2 1014967.8 1504225.3 1104963.3 988297.9 661475.7 1087115.3 745959.9 1399740.6 763329 1047175.9 867626.7 1206984.2 995890.3 481856.8 478706 915791.8 1377936.8 953739.1 1238567.1 479871.9 843648.6 436888.3 1284412.7 1387904.3 868880.6 1441540.5 631621.6 1087389.5 751940.3 873818.4 1083788.6 495612.1 626861.7 1318789.7 747089 844873 903398.2 1090619 1320707.7 1108586.2 323204.8 848877.7 610253.7 1454465.2 1202066.4 1403709.6 1712516.5 808018.4 995450 813591.6 1011910.7 934310.8 1468337 1102465 703560.5 523354 682891.6 572635.3 490491.1 605084 713168.6 858743.5 1611984.3 1470062.8 627715 605630.3 1242673.5 964338.5 988048.8 891932.8 1130897.6 976962.1 599199.2 859046.7 651594.2 745755 912297.8 469778.9 488356.4 1213502.2 1746549 656332 390902.3 739200.9 821659.7 756299.3 662198.7 1472742.3 756410.2 1087712 1105286.4 1284382.3 472095.8 612590 361469.1 1049816.3 320089.8 1235985.7 578769.3 492811 1668021.2 539255.7 416989.1 398635.5 1333657.9 1072374.9 866817.6 379486.5 564956.4 964072.8 1024149.1 935582.9 914180.6 758645.3 1143539.3 597943.1 1373159 1328000.4 588616.9 754843.1 589016.3 863929.4 979283.7 1141242.2 1042024.9 1528934.3 1031122.1 1119530.1 1459961.4 632098.7 1293452.5 1050246.1 420.3189_219.3 - - - - - 420.3189 219.3 4 420.319_19.2 287337.2 661588.5 474389.9 368334.1 5704624.9 391761.1 285612.8 444498.8 398884.3 397275.2 364015.7 1062561.2 496789.2 1636892.8 474890.9 264153.1 510937.2 282730.5 527644.4 506274.1 878521.5 1434868.9 575923.7 319420.7 559300.7 510641.8 418043.6 330046.6 179626.6 458163.1 509839.8 320820.1 400437.1 763621.2 432343.1 425172.5 451386 524952.4 743887.9 8463931.5 283886.1 858113 535604 390262.9 328171.6 23692795.1 745907 366354.4 364590.9 405999.2 362766.4 304049 296419.2 330092.5 25341807.2 832133.9 499349.1 1218916.9 450484.8 485311.4 1190145.1 821544.1 485309.5 909294.4 394286.7 378451.1 549415.5 389708.3 425598.9 722613.8 904451.9 318232.3 444698.4 549308.9 327689.5 324159.1 2652795.3 770600.3 481039 3097045.8 601169.6 1148552.3 1853368.1 1521888.3 467557.1 975624.1 484236 438734.4 418772 553953 446138.1 880652.7 395770.6 548989.2 696126.3 317425.1 5147718.5 348850.1 308983.7 351230.6 0 0 0 1077115.9 8942400.2 233690.6 283157.7 0 0 0 408272.1 0 0 4619.3 0 0 13403846.5 0 8321777.8 2435462.7 125029.9 2849484.6 1768152 0 2236091.7 374851.5 188586.2 0 0 0 0 87971.9 120545.8 0 3755016.4 5705905.8 0 790822.2 807210.4 0 76374.4 340185.9 718371.6 3251.6 6045062.7 324425.2 0 0 0 408321.6 508975.1 1025917.4 2424069.8 1213947 799491.4 3590668.7 956017.8 550382.5 955300.6 727148.7 1008816 1178123.8 203915.4 2098564.2 704233.2 702331.5 919619.9 986845.6 665621.1 950505.7 2234629.6 895551.2 473386.5 792376.9 675628 894412.4 4349387.8 755258 1046196.1 539342.2 1160204.6 1127675.5 542650.6 749226.4 947177.4 1998370.5 1202785.2 1337549.2 805303.6 838847.1 1054800.9 2629993 1634860.9 990514 1524869.3 712396.3 1008346.8 123853.1 937119.2 5067989.4 92371.4 183483.3 368005.1 5831461 554519.6 1028280.2 917219.4 1035694.8 115766.8 279368.2 1469229.2 248600.1 691114.4 572009.3 389845.5 264541.4 0 40836.2 1800483.3 77331.3 110433.8 824687.6 0 0 492172.3 158381.4 63291 763726.3 296471.3 139006.4 0 0 475745.6 1283406.2 2061159.9 959280.7 3575973.5 667625.7 19058777.6 1214804.3 73301.8 879814.1 750889.6 113314.2 0 29872.7 817935.9 420.319_19.2 C15221 Diisononyl phthalate M_[+2] Unique NA 420.319 19.2 2 420.6587_58.1 2077176 24432662.5 18786245.5 22514957.5 1706527 2491435 2010268.6 2162886.6 3484565.2 1967608.7 1250683.4 1576854.7 1090492.7 1819613.4 1336914.6 1662401.1 1515390.6 2838376.2 1678979.6 1996135.9 2320762.9 1460262.1 1430098.6 1249692.4 1794330 26455033.3 31065689.4 11877761.1 3119024.1 2746470.6 1945871.1 1789254.4 3341717.9 1751144.6 2518189 1798738.8 1826209.3 2044244.8 2285641.5 1737957.8 2404132.7 1861949.4 3545131.2 1755728.8 1404448.7 1663874.4 1964951.9 2655977.4 24006698.8 18658400.8 19904950 15366223.1 24831817.5 26044503.1 1333286.8 647638.3 1402891.5 1494539.6 6142017.4 770561.7 1185510.3 17365402.3 1870531.3 597170.7 2029754 1864626.1 1351438.6 1074291.8 687379.5 716226.9 545144.8 3724266.2 1440290 689481 23944620.8 27455796.3 780560 1283658.5 1704902.8 1899879.7 1198482.6 924402.2 2381406.8 1540201.8 552839.7 2346067.6 1264348.2 1880184.9 1586729.2 5092975.7 2946669.4 1339023.2 10974922.1 2158127.6 1279329.6 1149816.4 2586603.9 23139823.5 17391394.9 18902836.7 16020723.3 27035577.5 19828318.8 2534737.9 1774414 1955232.9 1677099.7 2851353.1 2423869.3 4841378.7 2092140.9 1335444.9 2239519.6 2466684.4 2245342.8 2261440.1 1529068.1 1737655.2 2365294.2 2006218.4 1752482.3 1639908.5 1805191 22384445.8 2084236.1 1969266.7 12646499.3 2278285.7 1610176.3 1822145.6 2182266 3113605.8 3313449.2 2450550.4 2648838.5 1686937.8 1829276.4 1186619.6 1726369.3 1371776.8 1857196.7 1826994.3 2369268.2 2028740.3 2551705.2 2705120.7 27062310.9 35336171.7 18734246.1 13538981 30107667 11331250.8 3923806.5 1941056.5 3877076.8 2420454 2217753.9 2098380.2 7529723.5 5199517.3 4026989.1 2026988.8 1380979.5 1882840.2 2035314.3 2972911.3 2871846.8 2517518.4 2507916.3 1984588.1 1724989.8 1073031.9 1574458.9 24580971.3 14219640.1 1140483.7 3715422.1 1619557.3 2005666.3 1863550.9 2675822.9 2642043.5 2057645.1 1895891.6 3928750.1 2490191.5 1556405.6 3598002.5 1498454 2334145.6 2679400.4 2190396.3 2401262.9 2696011.9 1780750.5 1837473.9 31071082.1 34831918.5 12453163.9 22571096.5 24278382.9 24844298.8 1481217.5 3014817 1393940.4 871849.6 1682384.1 1036384.4 2168645.7 2703444.4 2788860 1703998 6101679.5 3627203.8 2263334 817981.1 1777962.6 525468.5 2367162.6 1879177.1 1412222.1 1549378.6 26014510.2 23799090.7 1236434.3 1915371.9 2095844.7 1299934.8 1289343 1621239 981385.9 13599645.6 2325415.6 1973293.4 1303045.8 2899150.4 2411465 1732134.4 2318435.4 2246335.2 1817739.4 1354019 1898591 26452895.6 15352933 10101089.5 732696.5 420.6587_58.1 - - - - - 420.6587 58.1 4 420.8798_60.9 1226179.8 0 3025862.7 2117074.4 0 6552242.5 0 0 0 0 666814.3 1115469.8 0 517427.9 801722.1 0 850553.1 0 396558.4 0 0 0 0 444625.6 5063578.3 0 496210.1 1244985.1 6146825.9 0 0 1188082.9 410230.1 0 0 0 523722.1 0 0 0 0 0 0 0 0 0 0 2039790.3 2337746.6 1010652.5 0 0 0 1328901.5 147656.2 0 0 0 0 5027548.8 5499835.8 114614 0 0 1310753.4 0 0 0 0 3798747.5 163466 0 0 0 0 0 6218393.7 0 696469.4 0 0 1644853.5 0 0 0 0 0 0 0 0 1299283.8 245847.2 0 0 1911296.2 161531.7 0 2391856 1581649.1 2722114.8 4706629.7 0 913660.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 550876 535711.1 461036.9 0 430821 0 519865.5 0 488219.8 0 0 540158.4 2164316.5 360853.2 0 0 0 0 317833.1 3087297.8 2965042.5 4354510.7 0 4306076 0 640521.6 0 0 4936716 1272789 0 0 0 3740059.8 0 0 0 0 7705010.2 0 0 840508.4 0 0 0 0 964800.9 1298250.4 839784.6 2422354.8 0 0 0 0 0 674497.1 0 0 0 0 0 0 0 0 0 0 0 0 0 958890.9 0 0 3163623.1 0 0 91018.6 0 363535 0 0 0 4740183.7 4405552 2334727.8 0 6610000 17709.7 833360.8 0 0 0 3048701.3 0 0 0 2492239 2485147.6 0 0 393458.1 162263.8 0 0 0 3357854.4 0 0 0 888117.4 0 0 196835.3 0 131103.4 57012.8 1802823.7 284936.4 3719093.6 2148343.3 195652 420.8798_60.9 C11744 Salvarsan;Arsphenamine M+H-H2O Unique NA 420.8798 60.9 4 420.8851_63.5 54356272.7 46370275.8 58167794.4 59688607.3 65850596.7 71347002.4 70511021.3 64492354.3 71163355.3 68735303.9 71491494.5 67447139 67273482.1 72866585.8 69902819.1 70214699.2 69593218.7 67161894.8 74948502.4 65159161.9 67491844.4 73086609.8 70624908.7 72355867.8 74445456.5 56468544.3 58847990.1 65114773.1 69910756.2 74643642.2 63037622.6 68793076.8 69919934.2 67349006.6 74708345.3 70343036 69508852.2 71171787.6 65176615.4 69985646.3 72927935.4 72626987 70777392.6 61689090.1 68417584.5 71425025.1 65963858.5 66105754.8 57807045 53663106.7 38505898 49252069.2 57344514.2 56081834.9 72209420 75043931.4 68746905.7 68037796.3 75717518.7 64465747.8 66325813.2 72534553.2 70899141.9 68544545.2 70076320.8 74424907.3 68470712.8 69526776.4 74978572.3 74225810.7 72448270.8 68481284.8 65774258.5 67876642.4 57589770.1 56142343.1 73134881.9 69908300.7 62136427.7 65874090.3 63612330 72967973.3 78192990.9 70582880.8 70659206.5 59432726.9 66899118.1 70277944.6 64790930.4 67379339.3 69276190.4 65504396.6 63776378.5 73379218.3 70708082.8 64150580.4 66856452.7 52145109.1 53309380.6 43685737.2 47614033.7 58859520.9 56840626.3 69464535.7 66246808.7 66281753.5 71448029.3 66206473.9 72715197.5 69948922.5 71592558 69123088.6 70626190.9 62397207.7 70771388 64702207.9 74532536.5 69828033.1 69452623.2 68658193.8 63447659.3 73057142.8 67603473.1 57559294.7 69948855 65440657.3 58769840.9 66929522.2 66155886.2 66258998.7 68382091.6 67217334.3 69961061.8 71011280.1 69245772.8 75377841.9 67084837 32981107.7 69618156.7 71184050 65506947.3 70651208.4 62218660.2 63956147.3 71452274.7 71967758.4 62751255.7 64424308 49764705.5 49078354.5 64881314.7 51111913.8 65713423.7 70453377.7 68322140 71827308.1 67532081.3 66953486.8 62559379.2 67271304 65206352.2 66051867.7 70590815.9 70815411.6 81208484.6 82009316.7 67989914.1 67945467.2 70867829.8 66495595.1 66606421.7 73124138.3 74950321 63004254.2 52979245.6 72249023.1 70150624.1 70250341.6 68567599.2 68371177.5 69099845.2 72025012.7 66225916.8 61702332 64354624.2 65788449.2 71426452.4 65451208.6 65032710.9 67266691.3 67035652.1 64314468.8 61465522.5 59824192.7 70061204 69515309 64709199.7 42843886.2 45674218.2 48084883.6 58395854.8 59458961.6 70567489.4 74918702.1 70235399.1 73989724.3 68203443.8 73982063.8 69567375.9 75327046.7 70186188.3 70578050.6 69495045.5 65366030.8 72571792.3 71397062.9 69160012.4 66631831.5 67516436.9 71125383 70272956.2 69715312 56459414.6 58651334.2 65621338.1 66054390.6 71210331.3 69246562 64779770.9 69716734.1 66949726.7 64080695.7 64406287.9 66086074.9 37765042.7 65012957.8 66372848.7 63871364.7 73106807.2 69147479.4 66406815.7 67977343.3 68656222.5 57411478.2 51985445.7 49442678.4 68558419.8 420.8851_63.5 C11510;C11744;C13034 246-Trichloroanisole;Salvarsan;Arsphenamine;Bronopol 2M+H;M+H-H2O;2M+Na Multiple InChIKey=WCVOGSZTONGSQY-UHFFFAOYSA-N;NA;NA 420.8851 63.5 4;4;4 420.983_69.1 2520665.7 1879312.9 2270934.9 2561791.3 2510911 4521810.6 4030822.4 2938143.8 4518796.7 3883671 3723973 3140784.1 2095316.6 2819396.3 4771784.1 3600515.6 2911518.8 2934480.7 4463439.2 4289341.3 4225108.6 4147143.8 3252223.6 2416878.3 4255425.7 2304344.6 1678210.4 3144449.2 5105138.8 3709053.1 3569140.4 3525782.6 3257026.8 3391681.8 4214621.5 3177203.1 3506054.9 4342745.8 4734829 2650462 3257400.9 3405813.8 4756367.9 3987751.2 3722119.9 4454628.7 3613842.6 3483793.5 2301788.1 2240960 2039472.7 2523356.7 1528380.4 1710186.4 2688281.6 3819776.8 4277756 4640858.3 3583863.2 3732818.7 4308126.5 4351105.9 3749872.6 2185256.5 4185619.8 4099552.8 3515454.8 3566629.5 4105581 4338537 3562332.5 3377420.7 4132986.9 4890731.3 4420072.5 2141523.5 3290985.4 5109216.4 3864015.5 4340162.4 3047323.1 4358809.8 5134174.3 2751843.6 3404291.1 3691069 3461684.8 3004202 3997369.2 2639241 4050890.4 2628726.2 3055312.8 3982701 3237430.7 3563189.2 2953341 2064387.9 1707580.3 2409227.5 1978011.4 1671747.5 2276860.2 4167880.4 4339354.7 4129622.5 4218501.3 3743898.8 3356617.8 5212278.8 4224461.1 3639155.4 4531864.6 4126129.6 3584099.1 3704365.6 2782657.7 1961740.2 3369725.9 3806498.1 2574775.2 3382333.9 3687329.2 2088221.2 3831883.4 2829258.6 5910527.3 3868450.2 2814907.7 3845873.5 3534569.8 2993737.7 4256702.6 4114016.2 3362763.2 2573611.2 3406424.3 0 3910257.5 2473293.2 3019754.7 3967839.2 3099886.1 2985924.8 3110267 4643668.7 3037779.2 2212508.3 2748566.4 2093193 3225938.8 1337597.1 2624326.7 2555947.9 5252374 2728549.6 3851425.8 2661331.4 2622299.9 3567504.7 3638506.8 3525542.5 2213284.3 3718040.9 3633974.5 4090607.5 3946727.4 3945132.4 4820719.1 4850781.4 3166441.6 4175608.3 3501527.9 2135175.6 1488105.2 3072809.2 3303803.4 4246892.8 3916018 4183916 5464193.8 3281740.4 4163595.6 3717726.2 3622226.6 3580833.1 3659645.6 3429204.9 3579651.8 3607378.5 3737988.9 2949259 2921556.2 3846898.5 4155362.4 3707086.4 3482890.4 2543732.7 1581017 2036038.9 2240634.6 1769249 3884120.7 3114631.4 4702017.4 4331512 3733212.1 4902108.6 4235082.5 2247672.5 4138950.9 3919372.9 3698616.8 4406251.3 3323848.1 4579143.4 4293260.5 3848048.2 4048594.8 4521107 3501488.8 4301592.8 1918811.9 1737590.6 3694649.1 3801051.6 3416899.3 2913888.8 4105303.6 3799738.9 4198788.6 3556693.2 4307853.1 3922837.1 0 3937101.4 3285197 3354062.3 2022967.7 4326009.6 3852247.4 4166754.4 2810018.5 2360315.7 2078738.3 1740889.9 3155437.7 420.983_69.1 C08001 Melarsoprol M+Na Unique NA 420.983 69.1 4 421.0778_99.8 0 3306511.6 2880576.3 2317980.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2321454.3 1523621 2057551.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3325924.9 6151057.5 4955715.9 3960199.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5407107.5 0 4600425.5 4223562.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1760608.5 1957385.2 3703486 3731614 2221502.7 1980907.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194330.7 0 0 1399459.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4743274 4251250.1 4378588.5 1309963 2926468.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4431167.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2251972.6 1832465.4 3083150.9 3615819.4 2122666.6 1895403.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3244242.6 3421646.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 783616.4 1232156.2 0 421.0778_99.8 C01621;C04078;C12252;C18440 Tolrestat;Methylmethionine sulfonium salt;Methylmethionine sulfonium chloride;Vitamin U;2-Bromo-5-hydroxy-N-2-(4-hydroxyphenyl)ethyl-4-methoxy-N-methylbenzamide;Ethoxysulfuron M+ACN+Na;2M+Na;M+ACN+H;M+Na Multiple NA;NA;NA;NA 421.0778 99.8 4;4;4;4 421.2326_252.3 1417052 1180172 1387940.6 538662.2 972313.5 734744.9 887472.2 995831.2 1000419.5 915343.2 1582936.8 2112349.2 1352312.3 865920.5 1432448.8 1371786.7 1091798.5 897652.9 1364380.6 1353673.7 1573632.3 916451.4 885883 655293.4 1022412.3 674012.8 1075783.7 1790739.9 1128838.1 623061.6 819933.5 542750.2 1698703.6 896399 863983.1 1315890.1 2005309.3 1076780.2 2299959.3 1851874.7 1282597.7 818775.8 1641832.2 1375211.7 2089517.8 1981651.4 1997864.5 1209349 1135119.6 379308.3 442804.3 921271.4 1048117.8 1665704.1 1041493.1 1119105.2 1588654.5 1415301.9 476674.1 1052248.9 1988648.5 767318.5 816896.1 1083118.9 1674187.2 769795.8 548082.2 1052757.8 1352881.2 1408597.3 963686.2 647266.9 2557668.5 780522 2151262.3 896532.8 1109571.2 1168107.3 1036823.7 987556.3 869414.7 759389.5 800088.7 737374.6 799283.3 1373014.8 1189671.4 1718056.5 2384639.5 609041.5 947313.9 1341378.2 1674115.2 1172755.8 966166 923774.5 1086352.1 1267705 334104.2 1307473.5 1863433.3 1456036 1268521.6 203332.7 1744844.8 1383033.6 1672077 2482678.8 883129.8 1318829 603318.5 1274371 1439875.2 1034794.7 992114 1241189.2 1318202.2 1336991.4 701843.1 1132563.1 806838.5 1725205.7 843425.2 1667349.4 1648164.5 1241485.3 1736013.3 1086696.7 882373.6 1022005.3 870671.2 1808132.8 511174.4 1576765.1 699640.7 1608649.6 714367.3 1775503.1 1487663 855504.8 1079274.4 1278520.2 946327.3 1625702.5 1020535.3 307351.5 1203272.9 1615781.3 1598560.9 528647.7 966193.1 943264.9 1192325.2 593056.8 781063.8 836042.3 795211 1054790.1 1022801.8 1317401.8 1381732.2 798020.6 1231522.5 1994022.9 704762 1356137 790732.9 1661219.2 753264.1 1003380.7 1195424.7 1295670.5 464918.8 639806.3 904100.7 665379.3 805743.9 1150205.3 1402254.9 1014057.7 1535944.1 2726831.5 1133351.8 1773456.7 1733161.4 1267641.6 1473447.1 1696536.1 1497093 1459771.4 1846348.8 1635809.8 1552870.2 1965076 549039 1510748 1233945.6 1385630.5 1480100.4 1666408.3 1559149.9 1206711.1 827348.1 450501.5 1345026.3 1265589.5 854903.7 430820.4 1167047.9 766663.8 2179698.1 914716.3 788053.2 690410.8 1395378.1 720625.4 999180.7 1188299.2 899261.1 1933395.9 624356.8 1148184.8 1139218 865052.4 432436.1 1783041.4 672376.9 1479102.2 1497986.9 1289490.8 1458120.4 1107825.4 1706858.4 1819969.2 2458291.4 1717360.4 1603243.8 1481470.7 1805805.7 642925.8 1029759.7 1128087.2 1358467.6 816673.6 533090.2 1003442.4 852977.1 421.2326_252.3 C08503;C14538;C15157;C15346 Pinolidoxin;Trimethylolpropane trimethacrylate;2-Ethyl-2(hydroxymethyl)-13-propanediol trimethacrylate;TMPT;3-Acetyl-5alpha-androstane-3beta17beta-diol 3-acetate;5alpha-Androstane-3beta17beta-diol diacetate;3beta17beta-Diacetoxy-5alpha-androstane M+2ACN+H;M+2ACN+H;M+2Na-H;M+2Na-H Multiple NA;NA;NA;NA 421.2326 252.3 4;4;4;4 421.2326_78.9 1428022.6 1341969.5 192749.9 602798.7 1036317.8 1497067.4 1512009.1 646335.2 961839.6 934835.3 1553890.8 1275845.9 1236438 1060999.8 2080212.9 1501210.2 1689066.2 1251560.4 1396471.3 996294.3 1258852.6 1316722.2 1422081.2 1134777.3 1148482.4 1086592.3 1349951.3 2008150.8 2558280.5 1642089.1 1408981.8 1540340.3 1839641.7 1682552.9 1131174 1772428.8 1930952.8 1127464.4 2209817.2 2314563.5 2060847.1 1499469.1 2280092.6 2076235.2 1794916.8 2054037.5 2426489.7 1374580.1 879592.4 733957.7 583339.1 846201 2466305.9 1954299.9 868904.2 1819503.5 1664089.5 1681360.4 2044873.9 1294923.5 914500.2 1537215.3 1440001.1 1507015.1 1467315.8 450940.9 1315556.3 1094386.8 1832854.4 1263156.8 1251703.3 971315.3 1686855.6 1000850.6 1388200.8 1600027.6 1474751.7 922090.5 649606.2 780374.8 1329005.7 547246.4 893307.4 1450707.3 2274751.5 1394052.7 1100573.9 1935979.3 1962252.3 1903012.1 1660500.7 2325625.1 1103090.6 2268626.1 1864844.4 1678129.1 1976254 876784.2 863709.9 737579.1 1290216.6 552930.4 844028.7 929970.3 906821.2 1956806.9 2318267.9 2207153.8 2043385.7 1074771.5 1646223.4 1776156.5 450143.6 1632527.4 2197475.3 1425594.3 1621242.9 1862309.1 1513706.3 1649560.4 1882525.6 1823055.8 2095609.7 1394335.5 2261022.7 1982185.6 343534.2 1092815 1812456.1 1069563.5 1975664.4 1447730.6 1601086.2 2148088 1749783.2 1631145.8 1672277.3 414040.4 1452209.2 1905043.6 1594344 1419439.6 1123602.5 1866113.4 1570360.6 544644.1 1393919.2 1216700.5 1470078.4 1180639.7 1563178.1 762623.5 1439337.1 1262344.2 837770.4 1304773.5 1903200.9 1412365.2 1488876.4 1360334.6 1522796.3 2027010 1170906.8 1205782.5 1867457.8 1259658.9 1600824.7 1609283.1 1521077.6 1891987.7 1893044 2201814.1 1344712.9 1070527.9 629457.5 455580.6 1154072.8 617131 476854 682730.1 1539682.2 2506460 2204607.6 2390330.5 1600456.2 1422244 1829097.2 1638460.8 1573709.6 1685278.2 1470143.7 2341600.5 1601479.1 1787567.4 1262963.9 1973410.4 1636433.3 242204.2 1275094.8 690740.1 1331650.9 1062391.9 1657492.6 1266742.4 1378059.7 1617302.7 842664.7 1003096.6 703893.7 1248643.1 610625.1 1199611.2 1472444.2 645870.1 938865.9 1535010.4 1657829 1022533.9 1469129.6 1161258.6 569496.1 671752.2 1309658.2 1430709.5 1183470.5 2442865.7 1357762.5 1984837.8 1902259.3 1064135.2 1214206.1 1270330.4 2269522.9 2357979.9 1640828 2063295.3 1949145.5 1986957.3 2562989.5 2004002.2 1039640.3 1529575.1 1561575.1 1142253 1295206 1245214.7 840197.1 421.2326_78.9 C08503;C14538;C15157;C15346 Pinolidoxin;Trimethylolpropane trimethacrylate;2-Ethyl-2(hydroxymethyl)-13-propanediol trimethacrylate;TMPT;3-Acetyl-5alpha-androstane-3beta17beta-diol 3-acetate;5alpha-Androstane-3beta17beta-diol diacetate;3beta17beta-Diacetoxy-5alpha-androstane M+2ACN+H;M+2ACN+H;M+2Na-H;M+2Na-H Multiple NA;NA;NA;NA 421.2326 78.9 4;4;4;4 421.3174_26.5 3565362.5 6043900.3 0 0 4856072.1 11286051.9 6547665.3 11721807.6 5273388.5 5015412.6 6457474.4 10065404 5217549 7505437.4 6828862.7 7836149.7 11899796.3 6385240.4 5764135.3 7578589.6 8333960 3934995 6956300.6 1067445.7 10887163.4 0 0 0 5309123.7 5093464.1 8127636.7 10599168.7 7436696.8 19386387.3 7472653.4 6380947 24522872.6 11477765.8 6520406.1 6331393.8 2565858.5 7979178.9 6147164.6 11425771.3 13449032.8 5698812.5 9573265.9 5381316.1 688003.2 0 8626081.1 7297818.5 0 0 830379 4584208.5 22731554.8 5602417.8 3808220.6 10856742 3802153.9 9630702.7 6773332.6 7363830.6 3628346.8 4230428.3 3120691 6126759.5 8278417.1 4777489.8 4780810.8 2583609.9 3330348.9 9302209.2 0 0 5089902.5 4622175 17278212.9 3945733.3 2303597 7287460.7 5657938.2 7181704.6 7808589 4787617.4 10386396.4 6409901.8 9804740.1 6507821.9 5551951.4 5799662.3 8698229.4 12442970.4 11998065.4 14178830.6 13413411.1 1279076.2 0 1055509.8 7122564.4 0 1890292.8 7216310.3 8451627.6 6904686.2 14342293.6 5382329.1 4902008.3 21265506.3 12721250.4 6156191.6 8237349.6 6293697 20788313.5 8614129.6 5894952.8 5007983 4544530.4 9377404.9 8106716 10989201.3 9771977.5 1078316.9 4713518.7 20969583.1 3891171.6 6059197.4 6008256 6879841.4 5188442 2410920.4 4124287.6 4973404.7 4917621.4 2586638 2997253.4 0 1944960.4 2648391.7 7164320.4 6017135.6 4322353.6 4987855.3 4794098.5 13762537.4 0 0 2020614.1 3705341.3 0 1245633 4459595.8 4213182.2 2648242.7 5092477.3 12346275.7 7032887.5 5520539.3 7258302 3957258.6 4569152.3 9089266.2 3848195.1 5470771 7605081.1 7505070 5228514.9 2620527.4 6337803.2 6777203.8 11277035.5 4913915 0 0 4687762.6 8568661.6 758803.8 11900850 9073264.4 11618752.3 30658385 14148659 6212989.4 11409577.1 5271529.3 7192039.5 8778562.4 5047226.9 9945362.6 3512079.1 4071194.1 7409842.8 3282600.8 6498960.1 8173115.4 0 0 15467792.3 4596903.8 1076168.2 0 8104336.7 4339270.7 4543600.3 5587227.6 5702514.5 3700543.4 13715475.3 5132527.7 4040936.6 3961159 7797563.4 6763895.3 3484357.3 15826903.5 6339200.9 3056997.9 8728479 8702131.5 5772877.3 4886985.7 0 0 8719241 21049620.5 14678894.5 6799803.6 6019424.2 5292263.1 6104371.5 6942180.6 3759516.9 14222199.2 0 9476319.7 4566498.5 13841141.8 7669799.6 7988821.7 10833349.3 8461714.2 8929903.6 0 0 21016680.5 21658646.1 421.3174_26.5 C14915;C17995 3-(24-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol;Istamycin C M+2ACN+H;M+NH4 Multiple NA;NA 421.3174 26.5 4;4 421.3288_20.5 3936372.3 0 0 0 4924105.5 17540841.8 8142350.8 5673032.9 3063303.6 10308647.9 4853989.7 4094459.5 2099471.3 3884835.3 6388828.9 7520809.3 318196.7 2489518.2 5127540.5 8440349.8 2633360.4 6900167.3 8838276.2 153101 562568.8 0 0 3747308.2 11084607 3588817.6 3649241.4 5948347.8 7960095 20988083.9 318402.9 5998640.3 18164694.7 5072152.8 8109752.9 2641516.1 1556289.4 13614451.2 5284893.9 8648703.3 10181486.5 7274388.2 6144042 11572379.6 0 0 2961850.1 0 0 0 5580538.4 3605069.5 10502049.2 7046766.9 756975.1 7209814.6 1864207.3 6017853.5 5693650.1 8923473.4 0 7555367.4 4542141.4 2603802.6 9360444.1 1162545.4 4346666.7 659622.5 3915066.2 961683.5 44176.3 0 3534870.9 4847740.8 5601054.2 3386448 1050756.9 5902218.1 1667798.6 6679328.7 10559500.2 8884744.5 12937609.6 6292261.4 9767848.4 7484929.3 6956529.3 4027932.5 9897461 13530816.6 12295009.8 15770501.9 19053900.8 0 6112.5 1861.9 423370.3 364861.2 471103.2 7829442 11053373.8 8727833.8 11008689.9 4772302.9 5011133.4 23231672.9 10913451 6037200.2 6891674.2 4260941.7 16764926 5230760.4 5999263.3 727021.8 3582000 7540835.9 4633328.8 13039353.7 12705093.2 475311 2547259.6 17685705.6 351909.7 3652500.7 7530679.5 5384064 5738146.3 5679238.4 1309750.1 4677801.4 3295574.4 2423499 2456273.3 616909.1 3731959.1 2038122.9 4709338.3 527461.3 5548684.1 345692.8 8380975.6 8922024.7 413968.7 414406.3 340816.1 718386.3 730044.1 688757.1 9225236.7 2071547.7 2609311.1 3964752.2 6202619.4 10917914.2 6326403.1 4986588.2 4407172.3 3915057.1 6302283.5 5612807.9 2322145.8 9578335.7 9360060.2 6277782.2 6441097.4 5324225.1 6551653.9 7950330.4 3214009.1 2359717.7 795087.4 1577356.7 2036719.9 763682.1 11222505.9 2832282.8 17917086.6 30326233.3 1421443.9 4412395.7 13385910.6 4160677.6 7394669.2 7583456.1 2697436.4 1848474.2 3798732 2303868.4 9161978.6 4008871.7 6926821.1 4216588.3 804583.9 703183.2 7657263.5 1922039.4 175323.9 72925.5 5433081.1 6776887.3 4979292.8 4614470.6 5341685.8 3081518.7 13261896.8 4390553.3 2632601 2198643.5 6437065.5 6592044.8 3619784 17141791.2 9621926.2 3160090.4 7623999 5183337.9 7021780.3 6772276.4 253670.9 225680 8814348.5 9516569.2 15091873 3921237.7 5121700 4222498.3 2103886.9 8459277.2 1451636.7 10591886.7 579917.9 10038980.3 3786199.5 10463360.3 5701382.6 3993068 12059532.4 9236572.5 4502765.3 282339 234581.5 19827403.4 23645798.6 421.3288_20.5 C15636 6-Ethylchenodeoxycholic acid;6-ECDCA;6-Ethyl-CDCA;6alpha-Ethyl-chenodeoxycholic acid M+H Unique NA 421.3288 20.5 3 421.3677_25.4 0 0 0 0 2014801.1 5668258 1885438.1 1715766.3 3302697.4 8528184 839964.7 2156786.4 0 12982782.7 2927693.8 720627.6 0 4951731.8 2205931.2 1663916.2 4789856.7 2673126.8 2300925.6 0 362812.7 0 0 2006554.3 1877433.3 1149180.4 5491991.9 2829946 4443338.9 2499231.4 4554274.2 2002309 0 2683065.2 6816000.3 0 1956258.9 3618005.2 3431976.2 1098593.8 7886899.2 6394398.9 1943722.4 6783418.7 0 0 0 0 0 0 0 3941721.3 1091898.8 1246148.4 1532446 2962927.7 2503540.3 2392167.8 944902.3 1346363 446753.4 3454083.7 3322779.1 1577541.3 3601276.9 4194412.9 2558076.5 6397160.9 3156895.2 1637509.4 0 0 0 3759109.5 3087720.6 1806368.2 8923694.8 1435391.8 626464.9 2122047.3 3938484.6 2010200.5 4466712 0 3027425.3 16454520.9 939974.5 3137270.9 5044063.5 0 1814750.6 2633354.2 4826977.9 0 0 0 0 0 0 1331403.1 3276548.2 1246958.2 5362768.7 3038041.3 2027988.2 2694740.6 2082850 1637492.3 2297249.2 1322867.9 4174458.4 447272.2 2988090.7 2217228.1 2439685.7 5299649.4 828589.5 2902000.8 3043097.8 0 8624916.3 16776598.4 1018066.7 2082644.5 1576324.3 2287491.9 0 3009807.4 2288333.4 3557053.7 3668171.6 1084264.5 4019943.8 0 4868135.7 2011180.9 2798387.2 2270783.7 2481776.6 2792554.8 4588437 6699454.1 0 0 0 0 0 0 0 0 1573478.2 1597393.6 1225489.8 2165306.9 1314153.4 3295622.7 2406926.1 2406083.1 2143070.7 2196099.4 9540221.4 2455325.9 1360978.9 0 10658276.5 6332066.9 1119740.3 1335816.7 2716990 0 0 0 1927807.4 4239938.3 0 2591066.7 12655470.4 0 0 2009343.8 0 0 2101614.5 3002299.4 0 2049598.4 1916719.3 0 3063253.7 1800228.6 5119198.7 1962775 0 0 0 0 0 0 1914174.8 10644715.9 3346653.5 2469831.3 2038560.6 1713833 0 0 2257884.5 3020471.4 3471319.6 1850804.8 1809987.7 0 3978617.1 0 0 3874666.4 2473782.3 2609367.3 0 0 10788971.6 1426413.7 2241917.8 696116.4 2086740.8 0 1169966.9 2343510.8 880334.8 0 0 0 1517225.8 2981244.9 10747430.3 3201999.4 0 2606253 0 0 0 0 0 421.3677_25.4 C05425;C05444;C05454 3beta5alpha6beta-Cholestanetriol;Cholestane-3beta-5alpha6beta-triol;3alpha7alpha26-Trihydroxy-5beta-cholestane;5beta-Cholestane-3alpha7alpha26-triol;3alpha7alpha12alpha-Trihydroxy-5beta-cholestane;5beta-Cholestane-3alpha7alpha12alpha-triol;3alpha7alpha12alpha-Trihydroxycoprostane M+H;M+H;M+H Multiple InChIKey=YMMFNKXZULYSOQ-RUXQDQFYSA-N;InChIKey=OQIJRBFRXGIHMI-KZQGXEQDSA-N;InChIKey=RIVQQZVHIVNQFH-XJZYBRFWSA-N 421.3677 25.4 3;3;3 421.8043_126.6 0 0 0 0 2588023 3884100 3003474.6 0 0 0 1849440 0 1234791.3 2846536.5 832182.5 4032939.4 2602898.5 3705316.4 1648057.3 788659.1 589483.1 3824098.9 3277006.5 1491422.2 2594342.6 0 0 0 0 4782119.8 597104.1 4373281.9 1191007.8 1776861.1 4460485.4 1022689.5 1308961.1 629017.5 0 1200314.9 1307308.2 3556908 3723711.3 0 0 1275491.2 1042783.1 1947532.8 0 2077581.4 0 0 0 0 0 2513007.4 0 0 3861683.6 0 0 0 0 972308.2 0 0 3119324.2 878302.8 0 0 778100 0 1044312 0 0 0 1650424.6 0 0 0 1053610.8 0 0 1242994.2 0 0 1353245.8 1671896.6 1239854.6 2958891.5 3443002.9 1498800.2 0 5462367.4 3143629.7 0 0 0 0 0 0 0 0 0 0 0 0 0 5885319.6 0 0 0 0 0 3299228.8 2143704.7 0 1979037.4 1499397.3 1798021 3912918.7 0 4057496.4 0 0 0 0 1490247 1508993.4 919722.6 1122442.8 1992655.4 0 0 1104569.1 1796070.9 943480.3 0 1065423.7 0 1617541.4 689429.7 1867319.5 1416606.8 1843323.7 3099429.5 0 0 0 0 1300210.7 0 3064072.4 579366.5 3053184.9 4510641 2450426.5 0 1529587.2 2933705.6 2281630.4 0 1034628.9 384071.6 3530900.3 0 3491332.3 1776369.8 405594.8 4006493.9 1018567.6 1273436.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2354270.5 0 0 0 0 0 0 0 0 0 0 0 0 0 4570955.9 0 0 3493964.6 0 0 0 0 2369766.8 3364444.3 0 1050730 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2126105.6 0 3993737.4 859726.7 0 0 0 0 421.8043_126.6 - - - - - 421.8043 126.6 4 421.8881_65.4 3368042.6 3085973.3 6014168.2 1549194.3 5786220.8 4389358.9 4560645.5 4449111.5 5214295.4 3733417.1 4492985 4831059.1 4116251.1 4349657.5 4661116.5 3969107.9 3546581.7 5551700.2 5947227.7 2600280 6538432.9 3473356.4 3996381.6 4921618.8 4928514.3 8274606.4 3626493.4 5253729.8 3362554.4 5322595.2 5349259.5 3282247.1 4545243.9 3980060.9 4500677.1 5730833.4 4700261.8 4714754.9 4729020.8 4338286.8 6269117.6 5244124.8 3231669.2 3219478 3614422 5243576.6 2460109.2 3984029.2 4394029.2 2735022.6 2115878.2 2376644.8 7667596.5 8036720.2 6603885.3 4397981.5 4212728.9 3821894.3 4082226.1 4707089 3625602.7 4712218.1 4324050.5 4921938.8 4144037.2 3838890.9 3802239.4 3924441.8 3778494.3 3484349 3833869.9 4185460.6 3910551.9 3745484.5 8311928 9400561.1 6589571.1 3965891.8 3805839.4 3733660.4 4204330.3 4166888.9 4027210.3 4086794.3 4203983.2 3620769.3 4011377.3 3911821.7 3377229.1 4343347.3 3510310.2 4348229.9 4095116.5 4111300.7 4073843.5 3597572.7 3851616.8 5171282.1 0 3415052.4 3226906.3 10091094.9 7658473.7 5305518.8 2833176.1 3649945.6 4019376.7 3960422.5 3627129 4253898.3 4379902.1 3359262.2 5518750.3 4308257.8 4575411 4596051.4 4653634.3 3528875.6 4552625.7 4996567 4346550.7 5361852.8 3191541.1 0 5496246.5 5129066 3716050.5 3762904.4 3838980.4 4288337.9 4097270.1 3645646.1 3986919.6 7201615.8 5049968 4712284.5 4036863.3 0 3470572.1 4081711.2 3841075.3 3350048.4 3077173 3523294.9 4029128.8 4013038.5 4037975 0 3554668.4 2636342.2 10451899.2 5940542.6 4552607.7 4023141.5 4165986.8 4508399.6 3423052 3305711.3 4782479 4493258.4 3678654.6 3512991 3551568.3 3678426.9 4155464.8 4948480.5 4571310.3 4473394 5273021.4 3634214.4 4307168.9 3760945.3 3486961.1 7937598.4 6013595.5 5738331.8 4239025 3942361.9 4298880.9 4768829.8 4690815.7 3725301.9 4311202.2 3644127.1 4237927.5 2673905.1 4706093 3943277.9 3607713.6 3585431.2 2946005.4 3971192.6 4171045.1 5456764.6 3684706.1 3474297.5 0 2297029.9 6598109.8 4630999.5 0 3847209.7 3701754.1 3437707.9 5016701.4 4180627.9 4489537 3750874.4 4414613.6 5078278.8 4468924.3 3911704.3 3563485.9 3050706 4611279.8 4751467.4 3832796 4587612.4 2626547.7 4945010.2 4516053.7 3938956.4 8409240 10570221.7 1811726.6 3568909.5 4809036.8 4362132.3 3713122.3 4147038.3 4025292.7 4026481.9 5068737.5 3476938.2 0 4942028.1 5028743.1 3255312.9 4269293 3963165.1 4885427.2 3668364 4209434.1 3127815.9 5099504.6 4186961.5 4749120.8 421.8881_65.4 - - - - - 421.8881 65.4 4 422.1349_100.5 943766.9 0 0 0 771925.9 348646.9 0 0 0 0 0 369171.9 369625.9 0 0 453324.6 0 0 0 690092.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 925852.7 0 3390233.6 598802.1 590546.8 656758.1 820041.6 634664.6 0 0 1394383.1 3047815.9 0 0 0 0 0 246854 782722.7 317806.5 649449.4 486441.2 911151 604346.4 896689.4 915521.6 419676.9 408313 724721.4 1165342.5 0 474249.3 747838.3 909592.5 0 0 303329.8 1299049.5 666072.3 843674.7 0 1415879.5 1731216.1 456515.8 315242.6 0 103812.9 725035.5 466263.5 0 473182.8 0 0 0 0 0 0 0 0 1347508.3 1159163.4 0 0 1952692 0 0 460836.4 595375.6 1893903.3 630321.9 0 292638.9 1053913.2 0 439381.4 1105850.1 0 0 0 338603.9 0 0 0 0 479423.6 630013.5 1291385.1 192117.2 732458.3 0 0 0 0 0 0 0 0 0 0 488604.7 0 0 0 246455.9 261707.4 0 0 0 0 0 0 0 0 0 872449.2 0 0 565372.8 434810.7 0 0 1160544.7 0 0 0 556188.1 0 0 0 0 0 0 0 0 0 0 0 0 0 3167736.2 0 505431.1 0 0 0 0 0 0 765938.3 0 0 408427.3 640345.1 0 0 0 0 0 0 0 0 0 0 0 288490.9 933742 0 0 0 0 0 0 0 520562.8 566489.1 560846.3 0 0 388036 1145591.3 0 517990.6 0 0 0 0 0 362558.8 0 501414.3 0 0 0 0 0 489966.1 361632.5 0 0 1271238.6 0 0 2789071.2 0 0 0 0 422.1349_100.5 C04572;C07177 S-(N-Hydroxy-N-methylcarbamoyl)glutathione;Methicillin M+ACN+H;M+ACN+H Multiple NA;InChIKey=RJQXTJLFIWVMTO-TYNCELHUSA-N 422.1349 100.5 4;4 422.3114_23.1 1615331.4 35957.5 42476 1510160.2 2956946.4 2629989.1 1823333.7 809706.2 3126260.7 59761.7 1140563.7 2891031.4 1068418.3 3171890.5 3311674.8 3066600.2 1971758.2 1977243.7 2876823.6 2780985 1745298.9 1833584.5 3004697.7 966435.2 3560207.7 0 0 725597.3 3439675.3 1278573.8 3087494.2 1503047.8 0 2781852.1 2746199.1 0 2593178 1466554.7 1583565.8 1574644 4707483.7 2001214.8 0 2892005.8 764062.3 2769419.1 872339.9 1825343.8 0 0 0 0 0 139522.2 1539583.2 2707423.6 3469112.2 1212205.5 2606702.9 1760283 2016417.1 2124776.6 1026253.8 2217356.3 2945051.4 2956924.8 506219.3 2502828.7 3916070.9 2476665.1 0 0 0 89772.2 0 0 650017.9 1103011.2 1882916.7 828875 2808886.7 1249318.8 1843954.5 2453711.4 1363535.3 1930424.1 2869134.5 2932335 205360.3 1372754.2 1660424.7 164896.9 0 3106113.3 1799603.6 1619958.5 3767146.4 0 0 0 0 0 0 3356227.7 606995.2 4079028.3 0 2335001.9 2194663.7 1805833.8 2417125.5 0 291737 1190444.7 2268548.4 1683751.4 881366.5 0 2541188 2305961.6 1660194.9 4085998.9 1905673.3 441645.9 0 1419743.9 1645074.5 999864.1 1933333 1985993.2 1563833.8 846176.8 0 2343706.1 4264754.6 2960529.1 1871580.6 0 3112997.9 0 2386757.6 1395634.3 1516644.8 1118980.2 1271826.1 691525 0 100311.2 0 0 0 80488.9 2827957.4 1340139 684495.2 3259969.1 3853883.5 3829116.3 2632764.3 3182863.1 990506.7 2021784.4 2876204.5 2199397.5 0 1026574.7 3002597 404053 0 1521603.8 1014282.9 1247250 2727701.5 0 0 1716034.5 0 851167 2181636.7 3825723.4 1331196.3 383059.3 2347037.2 622980.3 0 1669627.9 3280898.4 1712253.3 0 1987685.8 0 1984498.1 929112.4 0 1842052.1 1798300.9 0 0 0 658554.2 0 0 1605616.5 4066227.2 2828379 655079.6 2022486.6 2326706.8 3069894.1 555771.8 982229.5 0 0 1874629.7 0 1823796.2 0 3382348.3 2919781.7 666659.2 499848.2 2372880.2 0 0 0 0 1704827.1 2342468.2 0 0 0 3534637.8 1884604.3 825520.7 509293.7 2457125.7 2541226.2 0 446024.4 1518094.6 3295586.6 2343168.9 2080856.9 0 0 0 3141983.9 422.3114_23.1 - - - - - 422.3114 23.1 4 422.3267_27.3 8181807.6 8970020.3 8786165.9 9774129.6 8122465.5 10930505.9 12038994.1 10263371.2 20230730.4 24143815.3 11859614.8 10748800.6 6216334.2 7723898 8047577.3 6541300.7 4011307.2 12788064.6 13276647.1 14092880.1 16956276.3 16545614.8 11361188.3 6877905.8 8999868.3 9876855.7 12470912.5 11340138.5 13994066.2 7264735.1 7559151.3 6340614.5 22684029.6 16618571.5 7516975.2 17453942.7 8453911.7 9106480.4 11455837.1 18901494.3 10105566.4 11657722.3 12697346.8 17921225.5 19160745.2 11086121.6 7669303.8 10679723.5 10469398.6 8114734.7 16729288.9 12954695 9440896.9 14009436 18852736.9 4148834.7 5494147 13296251.4 4385474.9 10995403.2 9022090.4 14368504.9 0 14477172 8827941.3 14842349.6 11009274.6 8051501.9 7224501.8 16172361.7 14647829.1 17644040.5 11066002 13757498.9 13159118.5 13689491.5 10620327.4 13163983.1 11334288.9 8998524.9 13921062.5 4110285.1 10931299.5 6836987.8 10728792.6 9963724.1 15401209.5 11313606 12736373.7 15281692.4 8028958 14612206.3 15127819.4 10462229 8614103.7 13686371.4 13363320.7 7961542.4 10405641.6 16609043.3 10276063.3 8881237.2 10878430.4 9438217.1 17573801 14907440.6 11629808.1 14472982.3 10751887.1 9039923.6 11435775.2 12078214.1 15476350.1 8638304.4 11762270.2 9358854.9 16336532.7 12106488.9 13829159.3 10775358.3 7814117.2 12130757.3 11769503.1 9394767.1 10682652.7 33819251 14433652.2 11414797 9394994.3 10141326.9 8082455.8 20652077.7 12601460.4 13715391 8531298 13426779.6 10355861.4 10909616 10649020.6 11789185.9 10670022.6 11771877.1 8689421.1 7841138 12648023.5 24406349.7 6340441 5302426.1 6611644.9 10272650.7 7009410.5 6281965.8 14272278.9 5106215.9 12953533.7 7534602.6 8356796 11359780.5 8515478.8 10676360.3 9964717.4 10623106.4 9598488.8 12657304 16526450.3 20501678.1 16426240.4 10791215.9 8940094.1 8253966 11553903.4 8979183.8 10763441.4 11011914.5 11012226 11966659.9 12085243.7 12098285.1 18992606.9 12075522.8 6521581.9 6325715.3 10425294.7 13006405.1 16618044.9 8199736.4 21200139.7 9045265.7 11959018 9499453.4 7105845.4 5500087.5 27660597.2 15224483.5 19610827.9 9389029.5 13386597.1 9051681.4 11270800.4 11842565.6 12479272.7 10971847.1 10006832.4 8272288.4 12235481.3 11513034.8 11106339.2 8607921.1 16401131.5 10356840.5 14428323.5 14444993.3 14536126.2 8349224.3 11771209 6416678.9 37862911.7 12280519.8 6251173.7 13632616.7 13572518.4 12316350.2 11507524.8 10003894 8047871.5 10870548.3 10016467 11451643.2 7666236.1 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1292564.7 2281051.8 1984838.1 1926497.3 1242785 1925036.2 2321134.3 0 1604873.8 1364489.2 1830823.1 1189236 2525590.2 1698335.8 2556660.9 1360825.6 1048810.1 1236859.3 996681.6 1202873.6 422.9829_69.3 C20209 Meconic acid;Poppy acid 2M+Na Unique InChIKey=ZEGRKMXCOCRTCS-UHFFFAOYSA-N 422.9829 69.3 4 423.1371_99.3 10309753.2 5392350.8 6229863.3 5585857 7441760.4 3062122 3365671.3 3032294.5 3177973.5 3067385.6 3304365.2 3387562.3 4005660.3 2847977.7 3375858.4 2754332.5 3542238.4 3218994.7 2542805.3 3733107.2 3406531.1 3348922.2 2921494 3792575.1 3162977.5 3970066.2 3497873.2 3055825.8 4370928 2685353.3 3405292.9 2806222.5 2546835.5 2957980.1 3744098 2672353.7 2788456.6 3297604.8 3017137.2 3160031 4352713.7 2487634.9 3325291.6 6021753.5 6544579.5 6800549.7 8136191 6242229.3 2963514.6 2851324.9 14415789.5 13991664 7369557.1 6746009.8 3364671.9 3000617.9 3614338.7 4132922.4 3438862.8 3736316.8 4323942.8 3761478.1 5408556.3 3758222.1 5157099.4 5570920 3462657.4 4028499.9 5253586.6 6395732.4 2391587.3 2737901.7 4039559.9 4645355.2 8373236.7 7928550.7 3985771 6900599.2 4453406.1 4830529.7 4158834.3 7734084 8325219.4 4056886.2 3102790.2 3480854.7 3039995.3 3645528.2 3696057.1 1959398.6 2931520.1 2544857.6 1998149.5 2240698.9 3783841.7 4170476 3540457.5 4064255.7 3591151.6 8754614.6 8585173.3 3727401.3 3460784.1 2070860.4 4479799.6 3918696 5094504.7 4652837.9 3575975.5 5902580.9 6026838.8 6349533.6 5505063.7 4905137.8 5162061.1 3995868.9 3042234.8 2325364.6 2612231.7 2523254.7 2696075.3 3207394.1 2447556.8 3439439.5 3585002.7 3309416.5 8730151.2 3837652.2 2547613.7 3593997.8 2152437.8 2468232.4 3634150.2 3706259.7 2377741 1181759.3 1793282.8 0 1929877.2 5403507 3564674.7 2099184 3960768 2284404.9 3757453.4 5183977.3 8582263.7 7861360.4 12115312 6844102 7452178.5 0 660793.2 1410247.4 4144140.2 0 1671923.8 3583201.1 3230536.5 3577999.4 2878591.2 4969130.9 2757923.9 2947685.1 1438136.2 5913538.1 3298195 3869369.9 2239061.5 4169571.9 4601409.8 4477957.1 3194955.2 6715707.5 825493.4 4431970.5 5717801.2 4698609.3 4248860.1 8271844.1 5740597.2 4873963.7 2380407.1 4810272.7 4480943.3 4856932 5007901 3483702.2 8247457.8 4315634 4011553.1 5203264.8 5838725.7 4069830.8 2458509.2 3077011.4 5961545.7 4513576.7 8935256 10410314.1 4259675.6 3602730.6 4685643.9 1089230.2 6183566.1 5937673.2 4238966.7 5254724.7 5585911.3 5212205.6 6907135 5120139 1182746.9 6037566.8 5754540.9 6066102.4 5252336.2 5350403.3 3541773.4 4684122.6 5424931.1 4859710.3 7855724.3 7194477.5 6996652.9 5016584 3727230.6 4987678.2 3714074.3 4161519.5 2993511.5 2129978.9 2438919.2 3197521 5208947.7 2148330.7 2782483.2 4133404.9 1972738.3 1970759 1709763.7 262684.6 2838070.5 1331009.9 1288227.6 4340353.3 2193304.6 423.1371_99.3 C10980;C15696;C15712 Bifenthrin;Melithiazol A;Melithiazole E;Cystothiazole A M+H;M+H;M+H Multiple NA;NA;NA 423.1371 99.3 3;3;3 423.3072_26.2 4402444.8 2760783.3 0 0 4173282.1 5895612.3 5122931.1 6259846.1 5789641.2 5178099.8 3384393 6646910.8 7211146.4 5873639.2 7748393.4 5869239.2 6520158.1 6325511.5 5428043.8 6292993.6 6426831.1 6123136.9 4782202 5905233 6358761.8 0 0 3578760.9 7219758.7 2280944.5 7352859.7 5789582.8 4165360.8 5903527.8 4630884.4 4011385.5 5636728.1 7816548.3 6701891.8 5354250.8 4058267.1 6507601.7 7059946.3 5537457.9 5022822.8 5149854 7306915.7 5892695.6 0 0 1464916.2 647974 0 1815222.4 5481190 5920883.9 7022326.4 7085776.6 5981199.4 5517029.5 4390612.6 4478035 6144741.6 4927662.2 4709474.4 6407453.7 4487943 6754931.1 7192751 5775899.8 5522249.9 4170445.2 4959896.6 5228955.7 0 0 3404623.2 7795269.7 5467297 6525667.3 5207096.8 6802288.1 4407444.3 6844458.2 5477307.5 6509107.7 5381788.5 5848800.7 5614553.2 5058374 5546822.8 5839630.9 5038082.5 6418773.3 7252733.7 6656615.1 6291140.5 0 0 0 0 0 0 6263477.6 6270833.1 5811196.1 5697749.6 7881357.7 5619613.2 4685376.6 5161498.6 4913687.5 4351968.3 5084360.1 5076837.8 4950997.2 3363127.4 3855957.6 5689975.3 6517670.1 4844324.4 3334467.7 8286726.4 0 6293680 4932585.8 2190628 6701556.9 5785448.6 5893998.9 5305217.9 2969875.9 5118595.4 6141915.4 7504847.4 5078543 5207122.4 9220338.4 3528091.8 5710432.2 4825750.8 5645409.7 5858763.4 5703887.9 5894147.5 5735938.9 0 0 0 0 0 0 5096602 5353031.3 3505946.8 5500974.9 6222104.9 5394215.7 7209915.2 6179011.1 5792778.1 7629613.4 3903526.7 6185371.5 5173649.7 4601753.1 6028746 6865231.8 3663603.5 5863905.1 6962290.8 6373032.9 6355419.5 0 0 4180808.8 5201270.1 5600292.2 5837709.4 6949826.6 3972087.3 6557244 6051829.7 7857992 5990018.9 6407901.1 3607794 6734991.1 4854460.4 7912529.6 4905151.2 5900138.9 5753061.4 5753189.9 6738055.4 6402492.7 0 18832.2 0 0 0 0 6250877.5 4636965.5 3262873 6461621.4 5307587.6 6636343.4 5087925.9 6937444.1 5586018 5472092.1 3908862.1 5596941.5 5778743.7 5520254.7 6405701.9 5765360.4 7007945 4982300.5 5831248.6 4609824.1 0 0 6272460.6 3649500.7 3370669 7550685.3 7911466.1 4391535.6 6659034.3 5244402.9 7334169.9 6727870.7 2079206.2 6108606.6 5038377.9 5639734.2 4521618.3 7031927.7 6193472.5 5951844.4 5360701.6 0 1482715.4 0 4041728.9 423.3072_26.2 C03199 12-Didecanoylglycerol;12-Didecanoyl-sn-glycerol M+Na Unique NA 423.3072 26.2 2 423.3302_25.6 0 1652280.8 0 463391.8 2501233.9 3119317.9 4914502.3 1753990.3 7090223.1 6837551 1893308.5 2854443.3 0 42430.5 0 1497956.9 0 4018240.7 5524471.1 6699658.8 6563002.5 5182307 3790758 0 1321243.8 0 0 4612720.2 4679822.9 927245.6 0 1307848.7 7717451.8 7519283.2 1692643.3 5423031.7 4712555.2 0 3936056.3 6146575.7 2169557.4 2886394.9 1254358 6311280 6751763.4 1026542.3 2183191 2893236.2 0 0 2568424.6 589367.2 3195956.8 964303.2 4850091.4 0 0 3956048.5 1184203.1 2218065.7 843911.8 3422042.4 0 5502124.9 1495875.6 4438053.5 3320776.5 0 827750.7 3782502.4 1734848.4 7645452.4 3977387.9 5402076.6 3713938.6 0 1071101.8 0 4658733.5 1079816.9 4152068.6 0 1660866.1 0 0 0 0 2019798.5 2268243.6 3863994.4 2182670.5 6465855.5 6548357.3 2351187.2 1206023.8 1544162.6 8000465.1 2431197.5 0 1581450.6 1489609.5 312067 137749.8 991141 5479560.2 6815391.3 3959464.4 3787266 3425360.7 2830311.5 2240148.6 2643614.3 5234497.5 2106642.1 1429983 3223172.2 6863764.3 1196356.3 4318641.9 2632396.7 1168534.2 2084680.4 5467923.8 353414.8 1539271.5 10889190.3 3611649.2 1176178.9 1114336.5 3132858.9 2271309.8 10357303.1 3109920.3 1940503.8 1993593.1 7926898.7 2628813 0 2629055.7 3206509.4 2424352 3386952.7 670290.2 0 2532666.1 7364012.2 0 959053.4 675644 1892330 1065390.6 801822.2 3741088.2 0 4751472.3 0 3590224.4 2117898.4 2619399.8 2650957.2 4587493.4 0 2700057.3 5102282.7 5071947.2 5233495.9 5186660.3 1873741.1 0 2380432.5 1147385 920000.4 1633866.8 13685950 1622283.8 1190444.7 3568781.9 4012218.9 5115188.2 1539809.1 520030.3 1138893.9 3176861.1 0 1654687.1 0 6887546.4 2718598.9 2914805.4 0 1491510.4 0 10329970.5 4301446.5 5302929.5 1396738.8 3455272.8 1213338 2699058 1654832.1 1723663.8 1874520.5 3818052.1 0 3122448 1118357.9 1953595.3 0 8137972.4 0 5241766.9 3916228.2 2993291.9 2009259.1 3892717 1290534.6 15079682 4973868.1 0 3932643.6 2190523.7 2999337.8 2236237.4 1711923.4 0 2345840.3 1975978.9 0 0 2094376.6 7192154.5 3317504.7 0 0 0 3443575.4 3834288.9 2366298.5 3987005.6 776213.2 2971455 3455293.5 2940366.3 766672.7 1242721.3 1068113.2 2370339.3 423.3302_25.6 C08965;C10576 Pfaffic acid;Cannabisativine M+H-H2O;M+ACN+H Multiple NA;NA 423.3302 25.6 4;4 423.347_25.4 0 0 0 0 823445.4 1789008.8 0 1830986.8 0 2886019.3 701736.5 1667030.4 0 0 0 0 0 0 0 1281654.4 0 2211748.4 665594.2 0 1962135.4 0 0 1672120.4 0 957358.6 0 0 10881270.2 1327880.4 0 0 0 0 2945368.6 0 0 1583912.1 1913380.9 0 1880210 2271990.3 0 3118964.2 0 0 0 0 0 0 0 0 0 0 0 1587394.8 0 809928.2 0 1693900.6 0 0 1516668.5 0 2079515.1 0 413334.8 0 2648535 0 0 0 0 0 1290613.9 8419835.1 0 0 0 0 2069775.7 0 0 0 5403022.1 0 3966166.5 334295.5 1021763.9 0 626753.1 0 0 0 0 0 0 0 0 0 1810575.3 1659628.1 1051203.7 0 1166147.9 0 1457168 822641.2 648156.6 0 2513975 0 3098394.8 99103.7 1554496.2 4850125.9 0 1924918.4 1963405.5 0 1415003.8 0 0 0 411549.7 0 0 2676061.9 0 0 0 0 0 0 2333258.3 0 839401.9 0 0 0 3999024.7 0 0 0 0 0 0 0 1935483 0 0 0 1087449.9 0 0 0 0 0 0 0 0 0 967556.6 0 4351657.6 0 0 0 0 0 0 0 1419320.4 0 0 446047.1 7232383.2 0 0 0 0 0 0 0 0 0 405408.6 0 2377088.8 0 669978.1 0 0 0 0 0 0 0 0 5127419 0 164098.4 0 0 0 0 0 1850562 1347474.3 0 832785 3212201.6 0 293128.4 0 1131192.2 1583618.2 1377875.6 0 0 3648494.7 1147046.2 0 0 0 234157.8 0 4393315.6 0 0 0 5716826.7 0 0 996012.3 0 7240348.4 930732.6 0 0 0 0 0 423.347_25.4 C02679 Dodecanoic acid;Dodecanoate;Dodecylcarboxylate;Lauric acid 2M+Na Unique InChIKey=POULHZVOKOAJMA-UHFFFAOYSA-N 423.347 25.4 4 423.383_25.3 0 0 0 0 4970590.9 3444431.3 1227956.6 5558545 1980371.2 5414588.2 1244023.8 1612094.2 0 0 0 3723451.3 0 2187853.1 13223370.2 0 16265531.5 0 1126405.7 0 2142747.1 0 0 0 0 0 0 1392681.2 2073268.8 2386058.9 0 1138791.6 0 0 3621099.6 5914279.7 0 2294478.5 3025267 716963.8 4217509.3 3948554.1 1668493.1 4038108 0 0 0 0 0 0 0 0 0 0 4849215 2803766 0 2337503.8 0 15988751.1 0 2012714.1 0 0 2000077.1 0 1589990.5 0 2132606 0 0 0 0 3700697.3 2006833.1 2556000.5 0 0 0 0 2060605.5 0 3517642.6 0 2593453.1 0 0 1760906.4 2092842.7 0 1930429.1 1831481.3 5129571.6 0 0 0 0 0 0 209489.8 11828836.7 5293040 1502020.9 0 2414282.1 5203100.6 2885506.4 12558120.5 1106647.6 3380247.4 2131320.6 0 0 928813.3 9054568.9 4716994.2 0 2912594.3 1941284.7 0 4169058.4 0 0 696134.7 1005922.5 757749 0 2324218.9 0 1405517.7 0 0 0 0 3884351 0 3088149.3 0 0 0 3738835.1 0 0 0 0 0 0 0 2528650.6 0 0 0 4769835.4 0 0 0 0 0 0 0 0 0 0 0 8169368.4 0 728172.3 0 1646334.6 0 0 0 1859615.3 0 0 1415552.9 12207203.1 0 0 0 0 0 0 0 0 0 940272.1 0 2335676.6 0 920077.5 1811451.3 0 0 0 0 0 0 0 9295210.2 1836460 446830.9 0 0 10830748.3 0 0 1280915.4 3143053.1 0 4741747.7 0 0 0 0 1613592.2 1823930.4 1014060.1 0 0 7991392.4 1239586.7 0 0 0 434172.1 0 0 0 0 0 6317679.3 0 0 0 1955569.9 6823321.5 2119079.2 0 0 0 0 0 423.383_25.3 C19805 Aminopentol;AP1 M+NH4 Unique NA 423.383 25.3 4 423.7694_107 3437616.8 0 2316120.3 0 704693.4 0 236037.1 3068515.6 1410544.6 1968323.7 0 0 1190351.8 1143905 597097.4 551919.5 448616.6 2993281.9 1803661 1202730.4 484117.3 357595.5 0 1759703 568686.6 0 0 0 0 0 629152.2 0 0 659487.7 1353417.9 638892.4 1956761.9 333132.7 400789.5 478368.6 663414.1 0 340190.7 1743209.3 4362345.4 1954646.2 1233701.9 1634988.7 0 0 0 0 0 0 503867.2 0 1619432.9 0 0 0 529678 0 0 2676874.6 0 782027.8 0 0 0 0 1538993.8 1316461.2 2820362.5 0 0 0 0 0 0 0 0 0 0 488541.2 0 711349.3 0 1796334.4 0 0 917183.8 0 0 0 76503.2 2710513.9 2959633.4 0 0 0 0 0 0 0 0 2517852.3 196438.2 1185269 2292531.7 1459877.5 0 0 512907.4 0 0 0 619129.9 0 426529.9 3333303.4 403203.4 0 1024714.2 0 0 1220608.7 2532147.6 742984.5 699564.4 986239 0 0 0 0 679286.5 746019.1 872720.8 1134285.2 338084.1 230849.8 1465376.6 469862.1 0 4152286.4 754956.7 2593429.4 0 0 0 0 0 147101.9 0 0 0 0 0 2783591.3 0 854413 0 0 0 0 0 3428563.5 373796.4 1041744.2 0 0 1120313.9 0 0 0 0 1225755.2 0 1218630 1801372.5 0 0 2824709.5 0 509069.9 0 0 0 0 372466.7 0 1659139.7 1666637.3 0 464046.3 1543224.2 1000413.4 0 0 0 0 0 0 0 0 0 510198.8 0 0 708433.9 0 3403311.3 1927943 0 0 1177585.9 0 0 0 84758.9 0 0 2976101 0 0 0 1069407.1 841608.3 0 237548.3 2000964 0 0 1651574.5 354865.1 670116.3 0 0 0 0 0 1977241.7 0 0 0 0 0 550572.3 423.7694_107 C13885 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-sn-glycerol 3-phosphate M+H+NH4 Unique NA 423.7694 107 4 423.9805_62.1 1355499.5 1528427.5 2016931.1 4604758.8 2379741.2 2617595.8 4391927.7 3303523.3 3586950 5127952.5 2983618.2 2396160.7 2446438.6 3043298.9 2515664.5 2337977.8 3665223.8 3211382.9 3111100.5 4328861.7 2717841.2 1934993.2 3393518.4 1918719 2492142.6 2467733.6 2982394.3 1498523.1 1878952.7 1199440.5 2165128 2513259.1 3024564.7 2924809.1 4017578.6 3347028.1 1885079.4 3476460.5 3386846.5 2934053.9 0 1467419.6 1854719.5 2509297.1 3499988.3 2665430.5 2263532.5 1844233.3 2820867.5 2106197 0 1769276.6 1563141.7 1649908.8 1899653 2065931.2 3273482.6 3398647.8 1221985.1 2420853.8 3592408.2 2467897.4 4115135.4 2145558.3 2571715.8 3286659.4 2852339.3 2375242.2 2876185.3 3198572.7 2309861.5 2144080.1 2347664.8 2621415.1 3689918.4 3799600 1531972.7 2319940.7 2591208.2 3749776.9 3036883.4 3624854 5569806.3 3457848.1 2831189 3902299.3 2904172.1 2808554.4 3786611 2059936.4 2610471 2304489.8 3489731.3 1626868.9 2248415.7 2580993.4 3782746.5 2493090.9 1974340.2 1491455 1970811.7 2363349.7 2697928.6 2365647.1 3639745.4 4152181.7 2504945.3 3732074.3 2273796.5 2765806.5 2440137.5 3225102.6 3439717.7 2727806.1 2332210.8 2841841 1933942.2 1732778.7 4591871.9 2199759 2154185.2 1726542 2428302.4 2587389.1 2424932.2 2357879.1 5181548.9 2881880.1 2763209.7 2975526.8 4110319.1 2579084.3 2878938.5 3727998.8 2363852.7 2845361.4 2146883.8 0 2794983.5 534055.2 1542542.4 3581090.7 2910058.1 1672081 2543911.7 3661783.4 4515660.1 4196318.6 2264858.6 2742321.8 3446537.3 2964314.2 2303918.9 2419393.3 2165691.2 1536909.5 1420102.6 2037633.9 1518304.7 2059685.8 2353520.3 2510129 2583277.3 1678964.7 2397394.4 3610313.2 1663659.4 3253684.1 2726365.2 2631285.8 2325615.2 2432335.1 2914775.9 3556167.1 1132009.2 2376462 2028608.9 4991171.3 3050712.7 3389917.3 2677750.1 2496419.1 2831900.8 2541508.8 5171871.6 2829616.3 3795104.2 2600394.5 3766197 2423785.4 2735629.3 2799499.2 2442412.2 5681344.9 3730987.3 3249027.4 2794303 2365713 3854053 1072569 2294597.8 1890189.3 3237814 1772080.2 3203531.6 3164358.1 3365912.1 3238754 4224036.7 2200224.8 3164240.4 2568618.8 4291920.8 3497229.3 3117229.5 2624666.5 2460158 2675420 2323402.1 2977137.5 2762137 3415640 2350606.9 2442607.7 2853897.3 4310708.9 1687456.1 3226645.2 2366247.8 3764956.3 2561461.5 5200915.1 2173516 2237247.8 0 2603267.6 2882680 5170001.9 2398622 2462411.3 3156600 2401522.2 3150886.1 1604681.4 1671959.9 980626.7 1615078 423.9805_62.1 - - - - - 423.9805 62.1 4 424.1271_69.6 0 449436.8 0 0 0 769632 197084.7 4441176.4 379445.2 0 0 0 0 0 695648.5 0 1497 0 348803.8 1159076 95497.1 612324.5 1305123.3 0 391006.4 0 0 51538.3 1885106.8 619239.6 0 1213782.6 0 902021.7 0 0 0 3848530.1 529707.8 3181653 0 0 1917167.3 228157.2 0 543258.5 0 958092 14446.2 0 0 1130609 214090.1 0 0 1271608.3 1077843.4 844607.8 153438 0 2210522.9 1516953.4 106605.8 0 0 304716.3 1451580.8 0 264436 0 940391.3 0 992130 740460.6 1161432.8 0 0 952580.9 0 1657420.4 0 44042 0 0 5903697.5 678632.8 280336.2 0 1916890.6 3210519.9 0 0 831743.3 641674.5 82932.8 0 816271.1 576014.9 0 853006 0 0 0 0 758907.5 690529.8 227051 0 472928.1 733788 454849.6 0 597013.8 207989.3 1997855.3 0 0 0 305453.5 409792.7 0 181489.1 609077.3 0 201792.9 990660.2 0 188721.2 0 5654867.2 883770.2 0 0 280841 1034953.9 0 1546031.7 0 3675364.2 1653287.2 0 841303.4 0 525685.2 0 693170.6 0 896329.2 0 0 0 0 888626.6 0 1126739.7 0 1627533.6 0 0 0 84446 165094.4 0 1713263.8 0 0 45668 1148518 571132.9 1000804 0 358814.5 0 0 0 0 306018.2 0 546362.6 0 490364 0 900214.5 0 5952176.6 52246.4 0 1452285.4 0 834376 2378852.9 91588.4 405201.7 1093032.8 706995.6 1370819.2 876545.8 0 1807361.8 952438.6 0 0 730471.5 1569071.4 0 0 648117.7 1266305.3 0 0 681595.2 0 1943331.2 580852.5 820479.6 676434.1 879087.6 324678.3 642248.5 2185514.1 395634.1 1005533.2 0 0 663814.3 1281333.5 0 0 718997.6 0 492274.4 0 0 0 0 778461.2 401099 394725.4 7326484.8 1058912.1 0 982362.8 386765.5 0 0 0 0 424.1271_69.6 C07586;C10075;C11121;C17968 Fenofibrate;Lancerin;4-C-Glucosyl-137-trihydroxyxanthone;Propiconazole;Kasugamycin M+ACN+Na;M+NH4;M+2ACN+H;M+2Na-H Multiple InChIKey=YMTINGFKWWXKFG-UHFFFAOYSA-N;NA;NA;NA 424.1271 69.6 4;4;4;4 424.3422_29.2 78397606 90828240.1 70479337.8 66855761.4 93584033.6 97968810.6 110520631.8 72693226.9 118190927.3 204773061.7 65788202.2 72191489.9 68658718.9 56673319.5 61644868.3 65977335.4 65742053.4 130175778.1 134241595.3 118442159.2 145001999.4 160664835.4 106850935.3 77982122.9 75474737.2 73889493.7 80887967.3 163628658.5 142774650.8 69921286 77704196.5 69158385.3 136562740.6 143131958.2 80092543.6 110907053.4 99629273.1 61187834.9 109302628 140772244.3 64547059.3 106910391.1 84400279.9 105893359.6 174157333.1 94754247.2 65325607.8 109719909.3 68126468.2 65836492.5 122114207.4 122204237.2 84973211.5 88446607.2 138141391.3 67197494.7 57704988.3 69230251.6 48467970.9 50665598.1 77755262.2 97810199.8 59375435.6 108377096.4 89405354.4 148327571.6 112824299.8 89232308.4 48440893.7 132544557.7 69267908.1 152308822.6 126400136.8 131980580.6 86615419.7 77802630.8 66556032.2 156375736.7 126659932.6 91386238.5 112669903.9 71275471.6 103290944.6 56138457.8 133761947.9 72522579.8 131670869.5 76069071.7 88177233.5 131441605.7 78341064.3 129305661.1 125948053.4 92367466.6 45062091.8 111613067.5 89250469 61958576.2 69856919.9 138275590.3 95698888.1 65510203.2 66279239.7 73730496.2 168827815.6 112342502.2 129726265.2 86043588.4 101812464.6 110300275 100675480.8 75124330.4 135762760.2 94056013 135795161.1 79366083.1 126883086.8 55959896.6 110373984.6 83168270.2 66084151.1 95827761.2 121402520.8 58543348 118364113.6 145287429.1 205429485.3 73685206.9 64735735.4 72961485.2 70428544.7 175474899.4 130115328.9 146778018.8 64060294.9 132840778 78411344.2 114891050.2 80948504.1 93036184.5 99461383.1 103361493.9 62247191.6 51048557.8 121605969 125843699.3 75332937.8 71235123.2 91145750.3 129068721.3 80774718.7 56280183.6 128130264.2 51665877.9 126199238.2 58526152.7 94997168.2 80655370.8 92320657.2 74499548.1 96259284.2 91444204.5 88754857.2 97756953 168045717.1 165352838.3 137576042.5 67062096.7 43738755.7 83871154.9 80052311.6 107284501 82226174.4 74618714 67484405.5 91465843.9 96314537.3 70833321.1 131283278.6 104676548.2 67550157.9 93344700.7 64645591 139047387 115886663.3 70106280.2 166551105.3 104563190.3 97567487.2 82639921.7 64530678.7 51471476.9 182014692.8 129352848.3 179841938.6 95376432.7 83343089.5 90842049 121063418.6 107144402.4 79206201 82267347.1 94988963.1 79247618.4 82973914.2 103532622.5 98458617.5 72332188.5 126256026.8 69616780.3 102283788.5 111453785.5 139183039.9 77404061.6 71558647.3 87150034.1 249166479.8 146092315.9 57320501.6 92915324.3 116818192.6 101502434.3 81504125.7 71316348.8 61446040.4 75377459.3 119131719.5 69748917.8 57627219 125840900.9 176210660.5 172967104.6 67429046.7 56517135.4 108811936 97035217.7 80778917.1 86481643.5 94951516.2 74279204.2 87569002.7 122765848 87172876.3 80314203 76701561 107195934.5 86412458 424.3422_29.2 C00348;C17556;C20420 all-trans-Undecaprenyl phosphate;di-transpoly-cis-Undecaprenyl phosphate;Undecaprenyl phosphate;ditransoctacis-Undecaprenyl phosphate;tritransheptacis-Undecaprenyl phosphate M+2H;M+2H;M+2H Multiple NA;NA;NA 424.3422 29.2 4;4;4 424.363_26.3 0 0 0 0 0 36903777.8 97521596.1 38994169.9 75181107.9 0 7235697.9 55562465.1 0 14983578.1 37485012.8 42742895.9 45210025.8 114097191.1 0 0 134402096.4 127486464.8 107639265.8 57328151.1 30172114.9 0 0 0 137034698.4 45257124.5 50201527 54042990.7 112195574.2 0 0 32884832.1 44998624.8 0 0 0 6595560.2 0 40565776.6 102433547.3 0 67915216.2 0 0 0 0 0 0 0 0 0 0 54255290.4 60961638.4 51536152.1 0 0 0 0 0 51633678.8 0 100152057.6 0 59409931.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 65658036.6 0 0 0 110017974 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58847868 0 76332148.4 6916671.8 34359052.5 41723813.8 0 0 0 0 0 0 0 0 0 127118409.1 0 0 0 0 0 72587219.6 106207678.2 0 105955842.1 38931253.4 0 119089214.3 0 0 0 0 0 0 0 0 0 0 21701213.2 0 0 0 0 0 0 39693170.7 0 155448813.2 0 0 0 45670329.4 47729271.4 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 6868160.4 0 0 0 0 0 0 0 0 0 0 0 0 424.363_26.3 - - - - - 424.363 26.3 4 424.6534_57.9 4609226.2 11319611.9 15355339 9746440 1777247.1 0 1142085.3 776206.5 1367660.2 1020366.4 0 778974.3 883499.7 953291.7 512475.2 0 850562.9 823949.5 885087.5 1924656.7 1146368.9 0 781280 3146811.3 0 10984740.2 10444909.7 6190368.9 1117548 0 838210.3 2168822.7 1317879.8 768801.3 1451498.8 0 836629.9 858061 925618 636638.2 0 788775.6 1722497.2 886054.9 0 0 906386.8 1083327.5 10735583.1 9892094.5 13989401.3 12799753 10637279.3 10572394.9 0 0 136542.9 0 178021.7 0 0 0 0 0 1284877.2 0 0 0 2969098.5 0 0 339173.4 0 249442.7 10150328.6 9614028.6 0 0 0 3648662.9 563914.2 0 1665477.6 0 3401216.2 0 251865 0 1110309.2 659348.1 0 0 4254291.4 449207.4 0 0 161397.1 6362742.8 7772065.5 11906544.3 8467985.3 9710946.6 9461453.8 1784728.3 1906421.5 0 1638153.9 1381405.6 0 0 0 2002732.4 1655246.6 1847468.3 0 1424075.2 1471193 952009.9 1147001.6 1737652.7 944407.5 0 1372018 8435612 1469533.8 1128261.6 5278568.3 1486350.9 0 980444.9 1071810.3 1389044.1 1168928.5 1172598.9 1118376 0 929818.3 596242.1 876749.4 1965168.9 1416540 1548191.2 1176090.3 1058416.4 1074776.3 18454458.1 12286510.3 11592047 16390927.8 15182787.2 14801900.5 4829354.7 1849370.2 1419694 2514383.7 1242501.1 1758506 1170974.9 2830604.6 1296579.2 1621267.4 1151172.7 2301420 1237108.8 2454008.1 2189216.2 1659400.9 1242522.3 2274443.1 0 1321291.2 662056.9 7389263.8 12106951.8 5607904.2 1277597.5 1289991.5 856844.2 1299659.2 2018723.7 3382246.3 1354076.3 1622046.1 1056849.6 1366433.9 1353629 900192.4 1838926.9 724476.3 1204100.8 1338485.2 1254393.4 1352593.9 1588881.5 1136604 1099654 15580062.9 16923439.3 10608244.8 11985275.7 9488874.9 10533354.9 513048.5 0 2351291.2 0 0 0 943583 1323625 1068702.5 2391603.4 1761130.6 488289.5 712228.9 0 700265.7 0 977149.1 1486183.2 566557.7 0 13495287.4 13173782.6 371595.7 576979.3 0 1749888 418868.3 917498.1 0 7435203.9 805172.6 809769.3 0 1091798.2 981823.6 590332.2 803631.1 1783218.1 516465.5 0 452081.3 8937252.1 7045260.7 9544947.8 0 424.6534_57.9 - - - - - 424.6534 57.9 4 424.7429_57.6 0 5505879.4 2007808.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5043067 2537547.2 0 2180580.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 850260.5 0 0 2139354.5 1955696 4066533 3052996.6 5205814.2 5206133.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1842975.3 4619426.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2400898.9 5139650.2 0 0 0 0 2237359.6 2416714.3 2480152.9 4972113.3 5394016.5 2476963.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1269413.1 0 2715214.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2550474.5 5061968.9 3275490 7374211.8 4167867.1 2865913.9 0 0 0 0 1602470 0 1616669 0 0 0 0 0 0 0 0 0 1104330.2 0 0 1042882.5 3180230.3 2654089.9 3523889.4 0 0 0 0 0 0 0 0 0 0 0 0 1044790.6 0 0 0 0 0 0 0 0 0 3782727.9 0 0 3613950.3 3215706.5 0 0 0 0 0 0 0 0 0 0 1048643.8 0 0 0 0 0 0 0 0 3753681.2 3969220.4 3300729.2 0 0 0 0 0 0 0 3427656.1 0 0 0 0 0 0 0 0 0 0 0 3570477.6 4599309.3 0 0 424.7429_57.6 C08947;C12020 Gymnemic acid I;Cethromycin;ABT-773;A-195773;Abbott-195773 M+ACN+2H;M+2ACN+2H Multiple NA;NA 424.7429 57.6 4;4 424.7768_112.2 4561962.3 0 5109502.1 0 5655239.3 534415.8 3224799.5 4433847.6 2149357.8 1579314.7 1177205.2 2686380.5 3515369.5 1974267.8 2590486.1 2363515 2553630.9 2417087.2 1621670.4 1809749.5 2787708.6 2501444.8 2687658.3 2506643.8 1537124.7 7780764.6 0 0 2787900.5 1512523.3 5701848 549873.8 1885845.2 1713932.7 3195031.4 1550641.3 3285652.7 2540025.5 1661812 2853785.2 872474 1732718.2 4420941.8 2853792.6 2362709.6 3590717.4 3798615.1 3062036.3 6683741.6 4435714.9 3980931.5 0 0 0 1305766.5 1333433.8 463381.5 3469076.5 1768108.1 819412.6 2502038.9 3914836.9 1443735.1 2167848.3 2343158.7 5542698.7 2203654.3 4710771.2 2889938.7 3669318.5 4149045.8 3485128.1 3502882.5 2696445.5 2246037.6 6407166.1 1839354.4 2659439.4 2232694.9 5785813.4 5314497 5192157.2 5515136.8 3135906.4 3865917.8 3507256.7 3381506.3 1474390.8 2372370.8 626014.2 1693298.3 3925831.5 732217.7 2548791.5 921478.7 3017783.6 3740273.4 0 1278925.4 766286.8 6877561.3 6046870.2 0 1652613.6 2166439.7 2425590.4 1641664 3243436.1 1246198.6 3776875.2 2575393.2 2823279 2997392.8 2268976.1 3655767 1997497 2354154.1 460637.6 2729048.9 3219891.2 4251655.6 1676200.5 2197704.9 0 3113510.5 1141991.7 961997.9 1386487.8 944152.5 3781365.6 2404640.8 3601309.3 4137849.5 2472736.1 1206898.5 1879110.7 2170416.2 3028489.7 2744003.5 921032.3 2890493.6 2389975.5 4627655.1 4593134.1 5860464.3 4556897.1 7513489.1 3958044 0 0 7202059.7 1616045.2 0 961985.2 3627919.5 1391630.9 776644.2 2596514.7 1587958.1 3215651.4 901553.4 789144.9 1455928.5 1038571.8 3277099.5 4813526.8 1156655.1 1609512.2 3375117.6 4659403.6 775299.1 2240088.6 2326133.7 0 0 3352759.8 2975408.2 3430980.1 6094945.9 2429325.3 2669459.8 3393576.8 1948801.8 2483029.1 2360231.9 1320896 5027117.9 3456505.9 2269698.7 3017054.3 2688603.8 2006041.5 4001701.1 2617941.4 2636066.6 3447818.1 7053476.5 3203079.8 0 0 2246966.4 2386494.7 3376656.1 0 4886189 4583006.4 2012862.3 1648465.7 1644834.4 4539860.9 1971828.8 2154300.7 1338917.6 1971004.4 1873565 1360117.2 6464176.7 4259732.7 1066240.8 3809372 4125813.8 3154629.6 7268868.3 0 2498079.1 1977125.9 2382630.2 4739649.8 4764428.6 3229933.1 658922.6 0 2383060.9 2227504.2 3414948.8 1177599 3643603.2 2199246.9 1732808.7 3606181.2 3359984.4 1410581.6 2500628 4448201.3 0 3908266.9 2566662.2 424.7768_112.2 - - - - - 424.7768 112.2 4 424.8493_57.9 2975281 12393074.6 10523741.5 10079000.2 3772772.9 4866649.7 2620290.1 3508439.5 3171686.7 4909649.6 2362338.3 2976253.3 3734442.3 3599798.5 3106505 2518174.8 3835684.1 4715334.7 6043905.8 3260277.8 4336163.5 4341007.4 2176298.3 3080598.7 2512226.5 12202768.4 12455893.3 2785940.1 5367470.9 2552211.9 3352552.3 4267456.2 2390667.9 2910575.2 3285854.1 2351576.4 2932616.7 2314917.4 3515533.3 3632371.3 1620183.1 3266144.8 2286446.4 3491830.4 4377249.1 2087134.1 2352535.5 2491506.9 10892992.7 11665894.1 6511638.2 9545834.5 11056839.1 11922999.4 4739956.7 3279512.3 2967883.4 2799101.8 3914715.1 3407991.5 3994406.2 4372194.9 3193730.2 3530855.9 3726911.1 2846471.4 2689936.3 2430441.7 4203404.2 4254253.7 4021793.3 2463088.1 3114731.1 3293015.3 11140953.3 11554162.9 3393278.7 3637583.3 3730085.4 2803330.4 4020389.9 2661844.5 4654284.5 1590665.7 2739431.9 1888335.2 2657306.7 3574534.3 3438652.5 2199039.9 2243060.4 2939601.4 2608699.7 2135975.8 2037956.7 2952685 2916279.5 11294715.6 11004350.6 9430180.5 10977338.9 8814583.2 12280322.8 3278933.8 3500897.8 2758298.9 3620962.7 3115173 2999037.3 4790715.8 3821928.4 1961953.1 4629213.4 3300088.1 3888104.9 3708698.7 4322510 3744123.4 2765554.2 2804993.3 1934892.8 4277059.6 3585569.5 9747063.6 2978470.6 2347576.5 4959675.3 3185348.5 2819790.8 3513500 2234272.9 3082281.4 3109135.2 3058343.1 2296162.9 2538381.8 2799113.9 928008.1 2992649.5 2550408.1 3469597.6 4760598.3 2718633.6 2467910.3 4289643.4 4015704.6 12671955.7 12049008.2 11206478.1 8331379.2 8069695.3 11189576 3689111.1 3488101.4 1505069.6 1939304 1606615 3509434.5 3490065.3 3258311.6 2898652.6 3560378.4 2619960.3 2696491.1 3053247.8 4591603.1 2328879.9 2631401.1 2547954.6 4672338.8 3073684.5 3694257.1 3258954.9 12416998.3 12701261.7 3134792.6 3450183.4 3669562 4263567.9 3863966.4 2454299.8 4454979.1 2545825.3 2273508.3 2858478.2 3534959.9 2878099.9 1868078.8 2875093.7 2218988.1 2822903.9 3566661.9 4223641.4 4219995.4 4344291.9 3883375.1 13658421 8831960.3 10612199.4 8971469.6 10804944.7 10223239.9 3662046.6 3331969.5 3061031.8 4539332.9 2676129.9 2937718.1 3280049.9 2126409 2341037.1 2294562.5 3700674.5 2572845.7 2591186.6 2243543.6 4071903.9 4996866.6 3558873.6 2901523.1 3945343.9 3157112.4 11072402.8 11551665.3 4297225.8 3856187.9 2909225.1 2953021.5 2427464 3954718.4 4847500.9 4479313.8 2729997.2 2182504.8 0 1950358.3 2832164.9 3964551.5 1994577.8 2328058.9 2164021.3 2346128.1 2881610.1 12624149.6 11193625.9 9487459.1 4260780.5 424.8493_57.9 C07099;C12831 236-Trichlorohydroquinone;346-Trichlorocatechol 2M+H;2M+H Multiple NA;NA 424.8493 57.9 4;4 424.8683_30.1 0 0 2858658.3 2740759.5 3137302.5 2697007.1 467513.7 1596151.7 594262.2 1173422.1 0 735058.6 800691.2 3023713.8 606299.5 503506.2 712465.3 2256543.2 3315744.1 0 1766223.7 0 369210.4 0 0 6626402.5 0 509363.9 0 817670.9 0 0 0 0 0 0 0 0 1144047 797647.6 443788.4 0 0 0 1458009.8 176903.6 504648.3 1122718.1 0 0 0 0 0 0 9040.2 20167.2 1008211.2 2099090.9 3051836.3 6998.6 38446.9 1711681.5 74825 5834.9 17505.8 0 54359.2 873.7 1494112.6 80032.9 0 75523.4 126010.7 1952974.8 0 0 2103477.1 1336388 11471.7 112718.4 2080173.5 82029.1 1931523.1 51454.7 25309.8 71736.7 1215676.5 6036.6 38610.7 9138.7 0 44912.2 978459.9 17569.6 48697.9 63852.5 60730.6 7269973.1 0 0 0 0 0 243008.6 243261.8 206027.3 0 115858.8 259004.1 177256.4 217890.1 1283729.5 0 1321210.5 237157.4 0 76999.8 149986.8 195821.9 170141.9 2489715.5 226291.7 183041.1 0 0 2486183.3 198536.4 196994 229194.1 245425.8 0 223011.8 133390.7 0 0 119029.7 201460.5 1577348.5 1678881 1953146 95216.8 2362286 116268.5 129431.4 4061468 0 136886.9 0 0 0 0 0 0 0 0 204552.3 0 218043 199817.7 0 257556.7 850792.5 196070.2 0 0 0 241728.2 0 171299.4 208320 0 0 1235358.8 5991203.4 0 0 0 0 0 232223.8 1160456.9 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 186466.4 0 255141 240152.8 213214 0 0 198384 0 0 0 209297 2210549.2 0 0 0 0 0 0 0 0 199449.3 2872977.3 0 0 0 0 0 530585.3 156953.3 240071.8 0 0 0 0 0 215870.1 0 0 0 0 424.8683_30.1 - - - - - 424.8683 30.1 4 424.9809_68.2 0 2400130.9 767285.2 5408072.9 0 0 0 0 0 0 908587.4 0 0 0 0 860460.9 0 0 0 1885786 0 0 0 1037115 1256460.6 531635.7 863904.4 0 1285623.9 0 0 0 0 0 0 0 1857599.9 0 0 0 0 0 0 2606554.2 0 3673304.2 2495477 1524834.7 0 0 1874772.3 3463341 3688986.6 4926880.1 0 993033.3 0 477736.2 0 0 1286301.6 0 426297.2 0 473503.2 475729.2 3472868.7 0 2384268.7 1280930.3 0 0 433454.5 1585816.8 3827709.3 3242536.4 0 0 0 0 0 0 1233351.3 0 0 0 0 0 1606110.4 0 2421996.6 0 0 1540215.9 0 1471665.4 0 3571063.5 1103225.7 3242962.5 1087368.8 0 518123.6 0 0 0 997643 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1363768.5 0 0 2550643.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 550736.7 0 0 0 3762378 3036538.6 3753920.1 5057579.7 0 0 0 0 0 3793104.8 0 791731.7 0 0 0 0 0 0 0 1311528.2 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 3482969 0 718031.1 4016873.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373943.6 0 0 0 3174469.5 1974612.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 424.9809_68.2 - - - - - 424.9809 68.2 4 425.031_59.6 0 0 0 0 0 0 0 1537534.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4183918.9 0 0 0 0 0 0 0 0 0 0 0 0 3061782.2 0 0 0 0 0 0 0 0 990813.3 0 0 0 1093765.2 1474394.3 0 0 0 0 0 0 934146.8 3403827.6 0 966501.2 0 0 0 1307929.2 0 0 0 3751972.2 0 0 2681771 0 0 0 0 0 0 0 964690.4 0 0 0 0 0 1215894 995353.7 0 2505718.1 1519233.7 1972768.8 4739525.9 1227436.8 3299790.1 0 0 1481644.3 1270134.9 1171995.7 1163895.4 0 0 2034845.8 701021.9 1444105.7 1157246.9 1503896 935666.3 1158017.3 0 0 4819270.7 1156624.7 1386580.7 1626878 4370942.6 2736747 0 2864948.3 1850906.1 2793053.1 1908786.4 1663551.6 1386569.7 1604190.8 889431.6 870703.7 0 2195537.2 2110561.5 2745396.4 1867064.4 1820592.3 0 1326959.7 1193437.9 2420509.3 1934355.9 0 1700021.9 903406.1 3732558.8 1258385.7 2247094.6 1711433.9 1492192.7 0 813585.6 0 0 0 849091.1 610579.5 2456919 2002766.5 0 1403930.1 680679.7 3220043 2135768.4 2911138.6 1521541 1136622.3 2579294.3 1435012.3 0 0 6728536.4 1540391.3 3689670.2 3112578.8 1521366.4 1518680.9 1626375.4 1485035.2 1417201.1 1311103.9 1063242.1 1592297.3 2001605.5 1358658.6 936630.8 1924945.2 2568074.7 1775987.3 2487905 1927535.7 2125162.4 2091624.2 2209759 0 1910069.3 2081086.9 3013772.6 3347986.4 1652671.1 3213756.7 0 0 1365839.2 0 1016800 1110913.2 2668827.8 1039084.3 1297693.1 2028408.7 1073863.2 1621018.5 2899400.4 908370 2143448.4 0 4705302.6 2415268 1287402.3 2239902.4 2356571 3647599.6 1459410.8 2166870.8 1607128.4 1303443 1143389.1 836490.3 1293421.3 4324253.5 1924563.3 1796911.8 3260493.4 1479490.6 2554078.2 2586722 2857544.4 2324730 0 1361879.8 2870485.4 2625327.3 1094838.6 2484609.4 1410282.1 5574564.1 1991309.3 1182660.6 1668213.8 1617760.2 457659.3 425.031_59.6 C18968 Carbophenothion M+2ACN+H Unique NA 425.031 59.6 4 425.3455_29 22225175.2 25755805.7 23452693.2 24964793.7 22493209.3 27190024.1 30709845.9 19829136.9 32606013.6 59182244.4 18070761.1 20088485.7 20487869.1 18325787.6 18378856 19029203.9 18154265.8 37131287.9 38795109.4 34193943.8 43629972 42493438.9 29809768.2 23505313.1 20795565.9 25739807.6 23745603.6 45076626.7 40856530.7 19852219.5 23324385.6 19068041.8 37798391.7 45423900.8 19635120.2 31772706.5 27744168.2 18199817.9 32569756.2 35398614.1 18025770.6 26722798.9 23227358.6 29901890.2 53373980.1 27283900.6 19734284.4 30918077.8 23132950.8 24546580.4 34409198.2 31660347.8 21158385.7 24943315 36892345.5 17865193.3 17954994.9 21878377.3 11871555.7 17821136.5 20383786.4 25061029.9 13230058.7 32470000.7 23588221.5 44115002.7 28007929.2 23780580.8 12436306.1 36027137 23640425.9 44325749.7 37712938.7 33223536 31615533.8 26097697.6 17892285.7 42247787.8 33856586.2 23241860 32347599.6 17125206.4 27144030.7 16608841 38776595.1 21168836.2 43340417.6 24090532.7 22234231.2 36777168.9 19126200 35637848.2 36322959.8 24999082.9 17428798.7 30870459.1 31011658.5 26226400.2 24464188.3 37598171.4 26064578.9 27976553.7 21086320.2 18608936.9 45548164.5 34504814.4 35283852.6 32466090.9 26929310.2 28397875 29016095.4 21653173.7 42721049.7 23941394.2 36178072.5 21697193.8 33539936.7 19823565 32760048.5 27501518 15052029.6 25240138.3 34285571 27328821 29750505.3 46337495.4 54156672.1 20848998.6 21334862.9 21473255.9 19476017.1 55318701.4 36285729.2 36247613.7 19285649.7 35142898.1 23988591.5 0 20296923.1 25783301.6 27510638.1 31809913.4 17808478.9 16254936.7 34078590 38034610.1 18894864 18504627.1 20309579.7 31078770.5 21396934.7 27859744.4 35261869.4 18297871.3 32949462.6 17291463.6 25665354.1 22231953.1 24290216.7 20278988.8 29330576.6 27830895.1 20977013.1 26864968.4 43211664.7 44455394.8 38147261.6 18535724.6 16340830.3 25095061.5 24309625.1 25067578.6 23163383.9 26205009.9 26246362.1 29789087.4 26388230.5 18969252.9 36291109.8 28930253.3 16513472.7 25894073.8 19248830.4 39361686.9 33556389.3 21051359.7 48698603.6 30456022.8 27324456.7 22658046.9 19516047.4 15638598.1 64978586.4 33100529.7 47552095.7 26129008.2 22738742.8 23945710.3 34786751.8 32872553.1 28906759.9 26612135 27764450.9 18977052 25836625.7 28785543.1 24837933.4 19929139.6 35610984.1 24281726 27060165.9 32666453.3 37731427 21213409.7 20938702.3 23285199.4 68656683.3 42207790.9 15598347 26458034.5 30644281.2 27303313.9 24419300.2 27252054.8 16716643 22311806.8 32084081.3 19027610.8 15682576.8 35528429.6 51666922.2 49794438.7 17836424.6 15568185.4 0 28021654.4 26394645.9 21964771.7 30545293.9 20646965.5 24459686.8 33565730.5 24996830.5 28415566.6 24824049.5 30108121.9 25364408.2 425.3455_29 C14153;C14287 alpha-Tocotrienol;44-Methylenebis(26-di-tert-butylphenol) M+H;M+H Multiple InChIKey=RZFHLOLGZPDCHJ-XZXLULOTSA-N;NA 425.3455 29 3;3 425.399_26.1 0 0 0 0 2568393.6 6888613.9 0 2441625.7 0 0 1938198.5 3434748 2149318 0 0 2761927.7 1401999 5475558.1 2314610.2 0 0 0 0 0 3518256.9 0 0 0 0 0 0 0 2392137.4 4555520.3 0 0 2601480.9 0 0 0 424181 5151870.7 4970302.1 0 0 6266497.2 0 3208086.5 0 0 0 0 0 0 2407177.3 0 3025652.1 0 1463237.4 3548295.9 6652544 3402858.5 1966776.4 0 2034716.3 0 0 2728501.3 3558375 0 0 0 0 4598242.4 0 0 1899732.5 0 3776254 3349312.9 0 2208912.3 11369652.1 0 2504171.3 4398150.1 0 2406798 3459720.2 3037903.7 2463243.9 0 0 2131075.8 2319322.9 3310966.2 4826375.4 0 0 0 0 0 0 1397404.1 4038185.9 0 0 0 0 2754273 0 2927950 0 2284036.3 0 0 0 2642408.3 2760583.9 3158847.9 10444505.5 3647058.7 3657645.3 0 0 0 0 2275888.6 0 0 2570091.2 0 0 0 0 0 5598055.1 0 3567038.4 2583867.4 2767292.2 0 0 0 3659936.2 0 0 0 0 0 0 0 0 6972580 0 1063319.9 3575753.9 2802836.8 3540876.3 0 0 0 4786743.7 3974637.3 0 2833286.5 0 2458102.1 5883373.8 0 0 2220830.6 0 0 0 0 3188943 0 0 0 7798108 0 0 0 0 2907765.5 0 1746757.7 0 2842854.6 2322697.7 1518137.8 0 0 0 2918933.2 0 0 0 0 0 0 1713188.4 7292062.5 0 0 2185675 0 0 0 0 0 0 1929143 2584029.4 2300769.3 0 2668014 0 2833043.2 3388291.2 2354182 0 0 6943459.8 0 0 0 0 0 0 3149646.5 0 0 0 0 0 0 0 3677029.1 3067174.1 0 2307796.3 0 0 0 0 425.399_26.1 - - - - - 425.399 26.1 4 425.5156_31.9 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 1262994.9 1775937.4 344135.4 0 0 1458581.5 771653.7 0 0 616520.1 813849.2 717551 0 0 0 0 0 0 0 0 164918.9 0 0 0 0 0 0 1556087.6 0 0 0 0 3374242.8 533141.9 0 0 804735.8 403167.7 0 0 131207.4 0 262925 1625253.9 0 0 0 1239601.4 2936743.3 0 622107.9 309109.2 2160410.3 0 0 988659.6 611286.8 0 4429849.3 347572.2 0 0 0 0 0 0 0 0 517878.4 0 446595.4 1009656.2 373827.9 0 5300804 0 0 746166.3 731172.9 703038.6 1038234.4 0 998492.8 991880.4 338052.5 426460.1 705720.2 0 1083586.9 817818.2 0 2429404 392401.2 318080.6 697790.9 0 0 0 914610.7 85852.4 0 0 0 0 554297.9 0 0 662541.2 0 0 0 0 0 0 0 0 0 0 0 0 553266.7 0 316254.4 475937 487607.9 0 2344069.7 529127.7 562022.9 0 490064.5 0 0 0 424247.9 427643.1 0 0 0 0 0 0 912589 2691539.5 0 0 0 468295.5 0 474150.3 0 742929.9 616968.4 490643.4 0 0 0 3317639 0 4862308.9 0 0 0 0 0 0 0 0 2900037.7 0 0 0 0 0 0 0 275302.8 0 308354.1 0 722897.1 2163705.4 447270.3 345163.2 4027708.3 0 0 0 3597321.4 0 0 168611.9 288147.3 0 460669.5 0 513293.7 0 0 473444.8 498124 1733016.7 91771.9 465834.1 563784 854552.6 0 0 0 0 0 425.5156_31.9 - - - - - 425.5156 31.9 4 425.9491_68.2 2535736.5 1333698.6 2274858.9 3021776.5 1920851.6 2740463.1 3879507.7 3989623.2 3195062.8 6861592.2 3872948.3 5487140.1 2741502.3 3639911.8 5392518.1 2105965.4 2076484.7 4493683.6 6696799 2109409.7 2265622.5 2030057.3 1756706.3 2323605.8 2104647.9 1611735.8 2670057.9 2433721.3 5050599.2 3988334 2483954.7 3480295.6 4052832.9 2035187.9 2330275.2 3258029.6 2543538.7 2137752.5 3518112.6 2864849.5 1950145.9 2150519.2 5231033 1906145.2 2385873.2 5846401.5 2602353.4 2169947.8 1891262.1 1878216.7 1563660.9 1571316.1 1627657.2 3361105.1 1753015.5 2491679.7 4287275.5 6053530.1 2708202.2 0 3471849.9 4038435.8 4772059.5 1783266.2 2362803.4 3246206.6 2348302.1 2361508.9 2649310 3391647.9 2915754.7 2928899.8 2509751.6 4437445.2 1422734.7 1677439.5 2307765.4 3172829.9 1789008.2 6057679.2 3655509.2 1747251.8 5381882.8 5470421.3 2425807.9 3113317.1 6217840.3 3141384.6 3719455.1 1565095.9 3795097.4 1442199.2 1125658.9 3931214.9 3696601.2 3574171.6 4043916.5 1064278 1654269.7 1527892.5 1737789.2 2564520 1611238.7 3525396.9 3310013.3 6003329.6 3052053.4 3415437.7 1632750.3 5003352.1 4022112.6 4113579.3 6375457.7 3237029.1 3523657.8 2482534.1 1771357.6 1953975.2 4269890.2 2699794.5 2519425.7 2431982 2611357.2 1648522.5 2933188.6 2743489.1 4963014.1 3552829.3 3179368.5 5669696.2 2904200.8 2987863.6 3426341.3 6509449.3 2870191 1619094.8 5270917.5 0 4379622.6 1592825.4 2441647.6 2860618.6 3262110.3 1841383.2 3984168.3 494215.3 1436841.5 1894424 1163373.1 1268526.4 1002335.4 1324387.5 3032591.4 2259476.3 2496731.4 2089659.5 2102297.5 1558400.3 1289877.5 2587382.2 2229119.5 2929313.3 2094092.7 2353470.1 4257312.4 4178169.7 2108405.2 4276390.4 5632203 3778626.7 3822189.1 2005812 5305535.3 2167387.7 1403096.3 4401321 2235364.2 2066429.9 4669111.5 4596712.8 4069863.4 3265791.9 7128001.2 3276079.5 3608429.3 5652671.8 1822757.2 2614148.4 4393684.4 2618695.9 5449295.2 4132486.2 1966458.8 2172422.1 3210431.7 3665636.2 3516913.5 3254228.5 1470204.6 1336211.4 1568710.9 1435060.6 5264243.1 2509736.6 4245615.8 6335652.6 2843996.5 4733360.9 5076398.5 2181685.7 1650980.8 3698026.8 4069333.5 5926990.4 6216658.1 3935375.4 2970937.1 4473060.3 3122372.1 2948133.3 3275495.2 2327169.6 2247064.5 1731461 2557231.9 3820636.4 2317596.9 2756245.6 4449695.3 4198759.4 3935014.2 691150.5 2845667 3245109.2 0 1642180.7 4701912.8 3780171 2257929.6 2317535.9 2731200.7 3252136.4 4633829.8 1506472.1 1396747.8 2130215 1378255 425.9491_68.2 - - - - - 425.9491 68.2 4 425.9787_61.9 0 1444011 1628905 0 0 0 0 0 1124835.3 0 3177005.3 0 1542828.2 0 0 0 0 0 0 2480161.7 0 0 1026915.1 2281643.5 0 698520.3 0 847789.5 0 0 0 0 0 0 3332211.2 0 0 0 918113.7 1641789 0 8916785.9 0 0 1074976.8 0 0 0 620823.6 530141.2 0 525978.4 746211.5 995600.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 896387.3 0 0 0 0 0 0 3338819.9 0 0 1851711.2 3609551.4 0 0 730154.4 0 0 0 4871650.7 0 0 500289.2 541595.6 1862448.9 584246.8 0 6650354.6 345493.2 431102.2 0 2403548.1 0 0 0 0 4399686.9 0 774398.8 0 0 0 767759.9 0 0 0 0 0 0 778949.3 0 462861.3 507424.6 0 582613.2 0 0 1938587.2 0 754058.6 0 0 618469 0 0 0 0 0 762798.3 0 0 0 0 701313.3 1752999.3 2261670.6 206785.7 4968418.5 0 0 0 0 0 3129604.5 594720.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2273883.3 1501966.4 0 0 0 0 0 0 3898858.2 0 779612.7 0 614803.8 0 0 678507.3 0 2842114.3 0 0 665557.1 0 0 0 0 2782436.8 0 0 0 4499016.8 0 0 0 0 2150233.5 0 383674.7 0 0 0 0 0 0 0 0 0 0 1768892.4 0 1691080.7 0 0 0 381725.7 0 2309590.5 0 0 0 0 0 794976.2 0 0 48183 0 0 0 0 0 0 425.9787_61.9 C18302 46-Dichloro-3-methylcatechol 2M+ACN+H Unique NA 425.9787 61.9 4 426.044_69.3 1438712.1 769631.5 1092472.2 752062 1082312 1255615.5 1550523.8 1187409.4 2274951.8 2267315 0 871335.4 0 1520820.6 250259.1 1430125.8 1058726.3 2854889.5 1268221.8 1885534.3 2986680.7 1768811.9 1439639.7 358726.8 1654074.3 667980 2409452.1 1241664.9 2295169.5 1362078.8 1496458.2 1866752.3 1719304.9 1752131.7 803548.9 1301625.4 847282 1826857.7 2259395.5 543512.5 974149 538364.3 2050275.5 1677204.4 1981062.5 1419389.5 1637863.3 1941468.4 987779.3 961928.2 1469993.4 1108377.2 719369.1 714583 1147544.9 1056192.6 1562070.5 1675962 1561970.2 1095731.8 1327853.4 0 1088153.7 678750.6 1300384.2 1336788.1 1610045 1187446.4 2541360.3 2542645.5 1153470.6 1736168.6 1349919.5 1940782.2 790252.4 835991.8 1075280.5 1460474.2 1757703.8 1732935.5 1530485.7 2501407.5 1828988.6 857149.4 1125532.4 3027174.7 1268086.6 1394212.2 1425512.5 1530904.4 1804210.3 1197895.3 2045616 1511260.1 726635.9 4557398.2 1255563.9 1047409.2 753331.5 1169749.4 1459236.3 991134.3 1139602.2 1422465.8 1740557.3 1590796.1 1462501 4239721.2 1221678.4 1545348.8 1729773.9 1236993.8 1828473 1406186.6 2494986.4 1958715 1164768.5 932689.1 1173397.6 1163415.9 1093030.6 1089484.5 1982562.5 1062464.9 1769419.4 2239713.2 1435309.4 1260692 1036968.8 1275090.8 2008396.7 1243814.4 1482338 2117409.6 1127868.4 1041808.6 1158077.8 0 1344603.1 1074534.5 1106082.4 1475644 3042932.9 1113348.6 1038808.9 4231797 1110325.1 1086644.1 1279850.1 1431784.8 618318 0 942270.3 1070000.9 1915872.9 893137 1194580.3 810350.7 721806.9 1721722.8 1461501.5 1526190.8 522704.3 1516152.8 1929381.1 1214389.2 1418446.9 1303981.1 1216485.5 1736403.7 1894432.9 1269716.3 1247728.5 1745564.1 247761.1 1042652.1 1474373.5 3461537.4 1822483 2654138.1 1722465.2 1179153.1 1003381.9 2109635.1 2333545.6 1492457.8 1746877.6 1436118.4 1832537.2 1388745.1 1619666 1215310.1 1307918.1 1948837.9 2114171.1 1608476.9 1136358 928998.9 1854178.7 1175166.6 889726.2 1486886.1 1393215 832586.6 2060747.1 1309977.2 1576038.2 1887068.3 1774544.7 897637.1 3615257.6 4860072.4 1307490.9 2369628.7 939929.5 1851998.4 1831519.9 1448101 1539421.3 2154274.4 1383625.6 1568768.1 1020045.5 1629431.9 965287.9 1501877.9 1177624.4 1500721.4 1015888.8 1453408.9 1718254.8 1709470.9 1648290.2 972942.2 0 1739346.9 1578787.6 1565630.9 915905.4 1103285.4 1823524.2 1963935 703567.3 1060905.4 966862.8 1093674.3 1626996.4 426.044_69.3 C07589;C10946;C15563;C18900 Celecoxib;Metsulfuron-methyl;Metsulfuron methyl;2-Amino-5-formylamino-6-(5-phospho-D-ribosylamino)pyrimidin-4(3H)-one;Tribenuron M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=RZEKVGVHFLEQIL-UHFFFAOYSA-N;NA;NA;NA 426.044 69.3 4;4;4;4 426.1131_209.8 122292 0 308701.7 621009.5 535446.9 548796.9 378412.9 664940.4 524122 825401.3 787532.8 861029.3 535620.4 634314 490272.6 459892.1 483794.2 487624.9 536547.4 833045.3 621288.7 644211.1 572504.8 654324.1 930195.6 602847.2 907357.2 943321.9 524749.9 477690.7 685358.6 1234614.8 200924.5 899736.4 852900.8 744231.8 650854.2 1259985.5 801028.2 796308.2 1405637.9 763535.5 841170.5 739560 618277.2 1293900.5 1143013 465466.2 1235306.1 1489593.8 826356.8 697127.7 542449.7 776038.8 500367.3 385175 621357.8 943561.9 171393.4 493035.5 476520.8 692548.4 336140.8 756651.4 771958.4 450593.7 455032.5 710378.4 444559.8 188111.1 858690.2 669984 623217.6 692230.2 476748.2 742540.3 580899.6 183437.5 615661.7 722248 702552.6 739819.8 920221.9 512532.4 866514.7 967736.1 1110222.5 1567797.4 363344.8 844083.7 541932.6 522645.6 1005293.4 946800.1 677896.6 1475982.5 554751.7 1478965.3 1337356 1102995.4 968302.4 1517646 727374.3 315976.6 588257.4 536226.1 996919.8 328085 737453.5 1061420 411605.8 1200031.7 521734.3 725169.7 489036.4 208153.6 484093.3 851242.3 485421.5 746443.3 813732.1 912751 748873.3 239511.6 980117 1025715.2 396142.2 1211702.8 557765.4 1224562.1 821030.4 660713.8 348228.3 1115786 691355.3 919308.3 1021037 700110.4 610497.4 194969.4 1058237.6 1106968.4 401034.7 1191688.4 665413.3 314631.2 631999.7 1039260.9 772448 949986.1 349140 714675.5 1307124.8 896399.5 923573.9 916117.1 951332.4 945514.8 778065.8 920741.3 1349043.2 768950 901764.1 1013952.4 664008.8 492001.2 680024.8 686101 766619.8 805761.5 1001481.2 1240389.5 1195069.6 499414.6 401746.7 760750.9 211061.3 578863.1 488666.7 242727.4 492436 418318 734978 1369517.6 1259357.2 1119298.6 1266946 537621.8 406516.9 348059.1 263083.7 428717.6 550361.4 256777.6 636626.8 514621 303361 420203.9 818151.5 645382 410054.3 648401.7 545543.8 268939.4 624391.5 635095.9 527217.5 460656.5 345793.1 831629.8 749239.7 306069.1 607342.2 396721.3 664836.7 498027.1 913294.8 593324.1 1079723.7 218697.6 395061.4 863900 969170.3 1524630.6 831624.8 698150.7 780044.1 767756.5 1109309.4 1340068.5 1352551.1 1134099 732015.9 508453.1 454375.1 847066.7 570084.7 804505.9 690378.7 1066019.7 882269 665303.7 1270799.2 954547.5 1137024.1 491949.8 1618951.1 426.1131_209.8 - - - - - 426.1131 209.8 4 426.3064_26.7 923472.2 0 0 0 0 508478.2 2951293.5 391918.2 0 0 8158723.3 0 0 947015.7 0 304938.8 0 4210413.1 0 0 970404.5 0 3518817.8 0 6256318.6 2492560.3 0 0 4097485.4 1051691.5 0 589191.2 0 0 164433.3 0 4520450.8 3423341.3 4029435.1 0 0 0 0 0 828322.2 0 332417.9 2980359.6 0 0 0 0 0 0 0 324382.3 0 2154810.1 593376.3 1524983.3 0 7198419.5 0 0 0 0 0 0 775727.1 0 3183239.3 0 0 0 0 0 0 0 0 650057.2 0 0 0 0 0 0 0 0 2559313.2 0 366414.2 0 4890596.2 0 858120.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1985258.7 0 0 4339479.2 3190699.5 0 739637.2 503641.1 0 288814.9 0 0 0 1061442.5 0 4671763.8 0 0 0 903352.3 0 0 0 0 4285970.3 0 0 0 0 544288.3 180106.7 0 0 0 0 0 0 703640.2 0 0 2602828.3 0 0 0 0 0 2129407.9 0 0 0 0 6399360.7 2701062.1 0 0 3331057 0 0 0 0 1449611.3 0 1578215.4 0 0 0 0 0 0 0 0 0 0 0 0 0 1066866.1 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 466046.4 0 1282070.1 0 0 0 0 0 0 0 0 0 0 0 0 426.3064_26.7 - - - - - 426.3064 26.7 4 426.3212_30.1 6346920.3 0 5204779.4 8924099.4 7243790.4 23401659 0 73154462.1 11839717.7 0 0 939230.8 0 0 3243472.5 0 0 0 16745705.4 0 0 19102759.7 0 1504904.3 24287314.5 4198327.1 2387621.4 0 18238052.1 0 0 104858263.1 0 0 0 0 337584.5 9197098.3 0 0 0 0 0 0 0 21791352 0 0 4080811.8 6111065.1 0 1456556.5 3180613.9 4063291.8 3315629.7 2433570.9 9256769 12314481.2 0 42801391.6 26709864.9 70462970.7 1542966.9 1437117.1 33100357.1 2256024.9 9346620.9 1804914 0 68778.7 142000287.6 3111003.2 4270639.7 5288844.9 2566545.2 2269276.6 0 1933866.4 1560997.8 3136026.8 611833.8 2214191.8 0 0 1756034.6 8214245.5 658871.9 1458025.7 97627849.6 0 27541050.3 0 30592997.3 2087451.7 0 1554391.3 0 3032223.5 3074250.9 0 0 8278407.2 0 0 0 6652317.4 0 0 0 3816798.6 0 14237406.7 3457109.5 3741160.3 2513614.6 3878418.1 0 0 7165334.7 50900433.7 19106803.2 0 0 7368864.2 0 5802032.1 0 0 2290594.4 3904280.4 1771544.8 0 0 21676293.2 0 0 0 0 42815895.8 0 6317497.5 5511204.4 16945468.7 0 11731141.6 0 8263433.6 4699872.9 0 0 5854227.2 4242004.6 64982025.9 0 0 9225108.1 13381912.7 3476010.3 2527426.1 3360497.1 0 21488736.3 5268522.3 0 0 0 0 7762120 0 12855454.4 1196741 0 0 7691657.3 5055859.6 0 6777304.3 2334432.2 0 1719607.7 0 3245782.1 4018629.2 0 0 0 0 0 0 22114082.3 9572236.4 920198.3 93776006.9 2917547.1 0 3762648.5 0 0 0 5674292.2 7005955.9 0 0 7102033.1 4226821.6 5422826.6 4581914.4 4019412.6 0 0 0 0 150257242.5 0 4259453.1 0 0 0 12213232.1 4402353.4 4954343.7 4859567.8 8409442 6749402.3 6826091 6338253 0 4763634.9 4061688.6 0 0 0 15708333.6 0 0 0 37737993.6 7802409.6 0 0 11265927.3 0 0 0 0 0 9170460.4 426.3212_30.1 C00695;C01558;C01747;C03108;C04661;C17644;C17647;C17649;C17650;C17654;C17657;C17667;C17668;C17726;C17727;C17737 Cholic acid;Cholate;3alpha7alpha12alpha-Trihydroxy-5beta-cholanate;3alpha7alpha12alpha-Trihydroxy-5beta-cholanic acid;Bile salt;Bile acid;Psychosine;Galactosylsphingosine;O-Galactosylsphingosine;D-Glucosylsphingosine;3alpha7alpha12beta-Trihydroxy-5beta-cholanate;3alpha7alpha12beta-Trihydroxy-5beta-cholanic acid;Ursocholate;Ursocholic acid;3alpha7beta12alpha-Trihydroxy-5beta-cholan-24-oic acid;3alpha7beta12alpha-Trihydroxy-5beta-cholanic acid;7beta-Hydroxyisocholic acid;7-Epicholic acid;alpha-Muricholate;alpha-Muricholic acid;5beta-Cholanic acid-3alpha6beta7alpha-triol;3alpha6beta7alpha-Trihydroxy-5beta-cholan-24-oic acid;Hyocholate;Hyocholic acid;Iocholic acid;gamma-Muricholate;alpha-Hyocholic acid;3alpha6alpha7alpha-Trihydroxy-5beta-cholan-24-oic acid;6alpha-Hydroxychenodeoxycholic acid;Vulpecholate;Vulpecholic acid;1alpha3alpha7alpha-Trihydroxy-5beta-cholan-24-oic acid;beta-Phocaecholate;beta-Phocaecholic acid;(23R)-Hydroxychenodeoxycholate;Bitocholate;Bitocholic acid;Avicholate;Avicholic acid;Haemulcholate;Hemulcholic acid;3alpha7alpha22-Trihydroxy-5beta-cholan-24-oic acid;beta-Muricholate;beta-Muricholic acid;3alpha6beta7beta-Trihydroxy-5beta-cholan-24-oic acid;5beta-Cholanic acid-3alpha6beta7beta-triol;omega-Muricholate;omega-Muricholic acid;Allocholic acid;Allocholate;3alpha7alpha12alpha-Trihydroxy-5alpha-cholanoic acid M+NH4;M+NH4;M+H-2H2O;M+H-2H2O;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4 Multiple InChIKey=BHQCQFFYRZLCQQ-OELDTZBJSA-N;NA;InChIKey=HHJTWTPUPVQKNA-DWSXXLTBSA-N;InChIKey=HHJTWTPUPVQKNA-KEVGHMQTSA-N;NA;InChIKey=BHQCQFFYRZLCQQ-UTLSPDKDSA-N;NA;NA;NA;NA;NA;NA;NA;InChIKey=DKPMWHFRUGMUKF-CRKPLTDNSA-N;InChIKey=DKPMWHFRUGMUKF-NTPBNISXSA-N;NA 426.3212 30.1 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 426.3577_29.1 144166583.3 153703282.4 120088837.1 123743541.7 181515973.4 157251582.4 167522815.1 118008088.3 224892998.1 371866243.8 137455473.3 154450159.4 137914510.9 116471647.5 145742099.1 119949578.1 128204971.6 271811963.4 278723659.8 207094408.7 250485423.1 225176450.9 167739364.2 167534266.5 157937202.1 134405333.4 134429959.7 348753363.1 205436751.8 139229969.3 156381647.9 127335384 177451954.3 262563251.3 127393545.6 145949668.3 185861344.9 137217196.2 193098779.1 248629993.9 124637614.4 186329492.6 164487832.2 187329839.6 344337500.3 169029233.8 125348810.5 189241388.3 121797005.3 112831543.4 191525921.7 178867461.2 111026169.2 130712544.4 185524580.4 124165646.1 187526911.5 199033609.2 106372056.2 166060971.5 130296692 178810297.7 108082049.3 164657534 163665284.2 258023395.6 112543877.9 187766442 121608735.5 229731956.2 158987090.9 310459351.4 192957560.8 259038911.7 134581503.7 138452485.1 126396377.7 223786845.8 254992467.9 173779986.9 187111316.4 132484891.2 129276696.5 92816759.2 197171419.1 95245327.9 203495502.7 145932648.2 216852328.3 252667120.6 73363079.2 215064005.1 174115762.1 226029022.2 88821431.6 255037046.4 211436421.7 124074451.9 120877215.6 231477817.9 156717575.1 100611318.6 106804045.6 122698756.3 276810979.8 245948184.3 166881995.1 263541752.3 185524380.8 206832947.5 151716415.1 185547406.7 216508427.5 137218792.3 233797868.8 150693468.9 208340637.1 143321700.5 284231159.7 154673928.5 115351151.4 189004716.2 208457208.1 115268339.4 212788857 343462445.4 245446566.9 142464896.7 153834743 177657708.8 127773507.4 331015063.2 173976475 253219063.7 130780969.9 227177822.2 130953426.9 199063754.9 135926329.9 198650273.5 133170254.9 214715204.5 146976900 86583048.7 154034931.5 250043512.9 98497703.8 100812518.9 133864289.7 198811249.5 114371773.3 97500540 182045945.6 123252207.8 143976635.5 102420294.3 180159884 149716122.1 186437161.5 166568021.3 216842228.2 119608498.5 177659624.8 172383750.1 306019688.9 309700186.3 187255783.2 108652046.3 128348593.5 165830633.3 146460989.1 175976533.9 185282612.5 112950428.1 96974455.9 198501329.8 204314865.6 156295023.1 228532650.6 183933077.2 169085225.3 209863165.2 101849686 270339665.6 210050237.2 119335972.8 302401066.2 202545187.8 186413961.1 146726949.3 84759515.8 86479638.1 315346452.9 216085848 274912674 170754450 115687333.9 125201642.1 220775444.6 181754793.6 128052901.4 128603891.3 212337624.1 142680341.7 148437024.3 229690954.3 161824056.6 129338216.5 185351815.7 158962141.2 149216884.6 180223723.7 205657910.3 129080176.9 125078505 151235732.9 304148407.6 283391563.4 117335420.4 150972404.6 210970468.3 169940719.2 133470086.5 122452025.7 119450789.8 173729226.8 218416491 126632224.5 120692058.1 258085088.7 331123377.2 421276819.9 138186121.9 111615936 141177662.3 178231458.3 125635855.5 195025192.7 213842966.7 132382125.1 140003818.8 201323246.8 177713611.6 124578418.1 121375945.2 187369513.4 165129228.8 426.3577_29.1 - - - - - 426.3577 29.1 4 426.6511_58.2 0 1892718.3 1840989.2 1804301.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1925689.5 1856864.9 1801457 0 0 0 0 0 0 6633776.5 0 0 0 0 0 0 0 0 0 3065611 0 0 0 1280408.7 1067180.6 0 1427365.2 2028383.1 1342763.8 0 0 0 0 0 0 0 0 0 0 0 0 13106118.1 2406643.3 0 0 0 0 0 0 1282220.3 1260937.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1017930.8 0 0 0 0 1266564.2 1319168.5 2072423.9 3159764.3 1305339.4 1787062.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 822852.4 0 0 751415.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1319954.6 3185678.6 0 9583036.7 2508340.9 1199023.9 0 0 0 0 0 0 309479 0 2142420.3 0 0 0 0 0 0 0 0 0 0 0 459836.1 1137765.4 0 0 0 0 0 0 0 0 0 0 76361.3 0 0 0 0 0 0 0 0 0 0 0 1091160 1026845.9 0 0 1674810.4 1819729.8 0 0 0 0 0 0 0 0 0 0 2160135.2 0 0 0 2471649.5 0 0 0 0 0 1703312.7 1531705 0 0 0 0 0 0 0 1188530.6 0 2796715.4 0 446899.4 0 0 0 0 0 454183.8 0 1820239 1772285.5 0 0 426.6511_58.2 - - - - - 426.6511 58.2 4 426.8301_58.9 0 0 0 1500968.3 0 0 0 0 3837287.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1267898.7 0 0 0 4591428.7 0 2586030.9 0 1604825.4 0 3344077.2 0 2515974.7 1954868.5 0 0 2127621.3 3372110.8 10584726.7 0 2079825.1 0 6688012 1376315.3 1667022.8 2484895.1 0 8125952.3 0 0 2808153.4 0 0 0 2298172.8 4936005.4 2375107.4 0 0 1950155.5 5658706 2395624 1879767.9 1646757.8 0 1268070.6 6228395.8 10830478.9 700195.1 513143 1782186.2 0 1821367.8 2777716.5 1996367.8 0 0 2278596.9 1638822.5 2096718 3380481.7 0 2104609.2 1092158.4 2081409.2 4953416.2 1829783.9 891174.1 2503764 8274875.1 2274217.7 592087.7 1986289.8 1922219 3167245 0 0 0 1457802.8 465694.1 1735675.3 1402169.6 3998189 856352.8 0 5797322.8 1347133 932405.4 1953775.9 0 4227332.3 6097602.7 6652857.9 2939003.7 3234376.1 4683529.6 3756947.3 0 417823 1275094 3119424.9 381215.9 5977294.6 2829253.1 5191685.1 2384172.7 4220453.2 1975800.4 1240141.3 0 2369109.3 0 1129382.7 4644805.5 1041797 2683309.6 1032311.5 1815298.7 11612646 2501172 807246.7 0 3754317.3 5516039.1 2080958.9 11161307 0 4238655.6 5955223 1267909.4 636663.4 3829951.6 2076700.5 2391115.3 3009853.5 2872259.6 9039975.4 2289101 3514320.4 3276905.5 2275635.7 780462.7 853775.9 4407977.2 3637713.3 5540421.1 2543430.1 2705104.8 0 0 4520981.9 1531670.9 361498.9 2438434.2 998391.6 2630629.2 1108186.2 4796689.1 926458.1 2848305.8 1326886.5 1874697.2 234348.9 960695.9 2277585.6 2360405.7 1033567.8 1638264.4 1259837.8 836333.7 1138176.8 0 4056795.5 56363.8 0 1660594 0 0 1152767.6 5212929.2 433730.8 4320684.1 2475320.1 7769876.8 4220402 4017040.4 1335113.3 2931277.8 3648015.2 2663255.3 3654134.8 1342952.2 7539329.8 4318317.9 3761075.7 1059432 0 2107989.6 929602 3801170.5 538525.8 1746189.7 1117832.6 1868374.1 0 4563986.8 6250500.7 1749801.4 0 3821209.8 563948 1248766 3349010.7 946062.7 2401740.8 761428.6 2518987.5 2123963 0 3066080 0 426.8301_58.9 C13621 Tribromobisphenol A;335-Tribromobisphenol A M+H-2H2O Unique NA 426.8301 58.9 4 426.8462_58.6 0 12648098.3 14789057.2 13123904.2 2569389.4 1321637.7 1177168.1 1803668.7 1334602.3 2331051.8 1511121 1433080 1428631 2381909.4 1814714.6 1110012.5 1857030.1 2121877.8 2392637.7 1574432.7 2929707.3 2945589.8 1522847.8 1307159.9 916686.3 16492673.6 12108074.6 4640949.7 3879417 998048 1879223.7 2292995.9 1257130.5 917019 1831971.8 860690.8 2017421.7 2280799.3 1680190.9 1893084 2201835.3 2510219.1 1460496.8 700693.4 1926576.6 1142128.9 829151.5 1201080.1 14883953.5 15735637.9 8996215.5 11067187.8 18756017.8 11895906.5 2197344.6 1812948.6 1310199.3 3967926.7 1165228.3 2658245.5 2188945.9 2445331.8 1578546.8 960218.2 1954620 2372658.9 1239542.5 1205292.6 1922305.8 2245389.3 1636577.9 1378159.1 1311087.2 1010152.7 14703699.1 13489584.2 959652.7 2235114.4 1980832.8 1747025.5 1783866 1208269.7 1811404.9 934330.6 1095273 1254114 1145972.4 1936377.2 1769701.9 1701762 1130753.9 1224327.1 3573888.6 1637557.4 753167.5 1992065.2 1573262.6 15099518.9 9904013.2 11085866.7 11206925.9 17092301.7 14833188.1 7739013 1511471.9 1366919.7 1558306.1 3147005.4 2611866.1 2155929.2 3026203.9 1324410.2 1681488.3 1726533.6 1543430.8 1575130.1 1635950.7 1421357.2 1084903.8 1512155.4 1290992.7 1908520.7 1806701.2 14681957.2 1800500.5 1140369.2 2610659.1 2153540.8 1092964 1692052.7 855863.9 1552225.7 1660220 1419340.6 2268221.5 0 1304005 0 1143884.5 2657750.9 1867586.2 1893208 1426330.4 778976.9 1453256.8 1624538.3 14314095.5 12982521 11835869.5 7646424 9764647.1 11519721.8 2345948.1 1790006.3 655176.6 1501551.5 796524.7 1771829.4 2622554.6 1576108.1 1748748.5 1421547.5 1147431.9 1365998.3 2422630.7 2427228.4 3998961.6 1373664.6 1964906.3 1777005.5 1338331.6 1583186.8 1159804 16633858.7 17791593.6 3847649.5 1757212.5 1301685.1 2044945.4 1516227.9 1609381.7 2208181.2 1609652.7 1556161.7 2411381.1 1910127.3 1711898.7 1760443.4 1670136.5 1430385.7 1674066.2 1639237.1 1727745.7 2237628 2038434.5 2074748.4 15816085.2 15223419.7 14055177.2 10582665.2 10741410.1 14052061 2124854.4 1202437.2 1873281.6 1517414.6 1175397.3 1214562.1 1570310.6 2367859.1 1840485.3 1168757.6 1806510.7 1254335.3 1545543.6 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4842645.8 1994024 2328620 3782241.5 3371145.2 4671156.6 3495849.3 4264721 3608804.3 2765618.9 3161914.2 3072134.1 2299314.4 3864556 2616648 0 2263044.1 3656354.1 3444041.4 2812055.3 0 1927023.7 3230596.9 13435908.6 8553747 6630628.9 0 0 2801100.2 0 2145740.9 2991647.1 3214500.1 2741808.7 2932887.7 2782793.6 2830717.8 2057450.3 0 2241108.4 2845609.1 3445666.3 2655218.1 2774834.5 3140133.3 3191733.8 2977197.2 3547677.7 5619573.8 6739408.2 2974036.8 2436670.3 3066233.8 3022970.5 3169325.6 2825687.3 2358666.8 3356401.4 3208150.4 3207659.1 16615010.2 3218349.5 3440246.6 2932555.1 3398773.1 2596780.1 2866102.7 1805847 0 5423517.5 4060050.2 5599239.4 2852773.7 426.9282_118.5 - - - - - 426.9282 118.5 4 427.2506_26 0 0 0 0 0 0 0 0 0 0 14419177.8 0 0 4862482.1 4642339.9 0 0 0 2333263.5 0 0 14752360.8 0 5124058.6 4872868.2 0 0 0 0 12594877 0 3282376 1261465.1 1100567.2 461335.2 5246901.2 5828690.1 0 0 1650431.2 0 2203376.3 3508770.8 0 0 0 5617686.6 0 0 0 0 0 0 0 0 0 8203095.3 7652828.2 0 6132958.6 2344359.6 6659286.3 4552139.2 2017184.4 4168579.4 8119320.4 0 0 4901145.2 6627334.3 2336546.7 3547409.4 0 3116371.1 0 0 0 336635.8 9258054.5 6972511.7 0 4431731.2 2650687.5 0 3193727.2 0 5087153.8 2228052 2758403 6345326.7 5860983.2 4826787.1 2700743 3378115.7 5310153.7 6571493.1 1127149.5 0 0 0 0 0 0 0 2563988.4 437010.8 3050537 2528441.8 6521838.8 13107968 1000880.7 2613842.7 0 2812560.2 15871253 0 5325097 4092325.6 5607674.5 4607068.7 80282 16869355.1 0 0 748983.3 12344743.1 0 1717689 4931192.3 5797749.9 1393247.1 8599201.4 2548647.5 5878186.3 4246611.3 3491368.5 4802810.2 0 5373800.5 10299263.8 4628950.2 8445767.1 458369 4542981.8 8213142.2 8407163.4 0 0 0 0 0 0 2862385.8 1501446.2 0 0 2753523.5 1274480.9 2834487.1 5126317.8 3295731 0 3081194 7837219.9 5234564.8 6157734.4 7541690.4 7960895.4 1114159.2 5387175.1 7957533.2 4508057.9 2319431.4 0 0 1840019.9 10337683.4 1078473.3 7180134.3 1872920.8 1658422 8385803.5 6645341.9 6074934.2 7235535.5 6492459.7 7825514.8 3034923.2 2642598.6 2481175.3 2586449.4 1928046.8 8178405.3 8811618.3 4255354 4794040.7 0 0 0 1915295.6 0 0 3594904.2 2558150.3 3262255.4 2515505.9 3367661 2762842.2 3168786.2 33410322.8 3230022.8 3109566.9 0 3796272.2 3958124.2 6227955.2 0 3683288.8 3690828.4 3726121.1 4034309 3971479.1 0 0 3669092.8 5173804.4 5385937.1 3646535.4 4435705.6 0 4262315.6 0 4323755.7 4378017 0 4342228.2 2943566.8 3653229.9 34413158.2 4091102.6 2720076.9 3924763.7 3793964.2 0 0 0 5719862.2 427.2506_26 C19913 Phospho-anandamide M+H Unique NA 427.2506 26 3 427.2666_23.1 0 0 0 0 0 2908169.8 0 0 3740009 0 0 0 2957226.9 2529897.1 4132922.7 2555410.7 1190979.3 0 1100148.3 0 1872386.1 2087062 2174991.2 0 0 0 0 0 4433155.4 0 2380723.1 0 2871981 5833148.9 0 1117707.8 0 0 0 0 13506223.2 2943372.6 3249101.8 2681895.3 0 5808537.4 0 1312821.2 0 0 0 0 0 0 0 0 7443312.4 0 0 0 0 0 0 0 0 0 0 0 0 4425703.3 0 0 1837681.6 1899262.2 0 0 0 0 0 0 0 0 0 0 0 0 0 381652.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2082343.3 0 0 0 0 0 0 2297239.9 0 0 0 0 3226654.8 0 0 4758982.9 0 793747 0 2649955.2 0 0 0 0 0 0 7991532.5 0 0 0 0 6421768.1 0 7597429.4 0 0 0 0 0 1228293.5 0 0 0 0 0 0 0 0 0 0 0 0 3553994.9 0 0 3580717.2 1839840.4 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 3270699.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3772943.3 0 0 0 0 0 5163288.9 0 0 0 0 0 577647.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6914882 1835654.8 1856987.9 0 0 0 0 0 427.2666_23.1 C07851;C11275 Oxyphencyclimine;Cetyltrimethylammonium bromide;Cetrimonium bromide;Trimethylcetylammonium bromide;Hexadecanyltrimethylammonium bromide;CTAB M+2ACN+H;M+ACN+Na Multiple InChIKey=DUDKAZCAISNGQN-UHFFFAOYSA-N;NA 427.2666 23.1 4;4 427.2904_99.2 0 2229022.3 1409059.3 1403641.8 0 0 598915.5 666720.2 1273170 306352.4 369098.9 0 674709.8 0 698138.3 0 743057.6 0 769134.8 872576 955170.4 761977.3 1535322.8 1344138.8 991061.8 1416389.5 0 0 1094163.8 514496.2 1367542.6 684677.6 0 0 1659128.8 0 998560.6 923931.8 1014758.7 385539.9 1058383.8 0 434468.9 689254.7 0 2054244.3 1577772 0 820045.1 0 0 2972830.4 1831133.2 1452147.1 843611.1 822995.3 853044.1 985131.7 786563 792121.1 911177.8 830237.6 1279524.5 567428.5 815861.3 953435.9 0 0 665831.2 798383.5 0 0 810957.1 0 2022190.1 2085801.5 716237.1 977795.2 865182.3 891786.9 804018.4 1413369.8 1639466.6 740279.7 423565.5 599919.3 602656.1 0 985063.2 488222.6 816025.1 682248 0 570889.2 931953.7 835735.3 0 1039200.1 1570053.7 2165345.5 0 1659303.8 0 0 663609.7 0 606250.4 0 0 886903.6 1114659 733190.6 0 808673.2 840497.5 0 0 0 658484.5 0 855283.6 942703.5 675623.8 1377674.9 0 0 0 594555.3 1357581.7 0 0 664741.5 0 0 0 1035998.5 581633.6 0 0 0 733762.4 0 0 695598.9 1124085.1 1019934.8 2478812.9 2028211.7 0 0 0 0 731370.1 322456.4 0 0 0 699133.5 651029.6 0 0 710202 0 0 0 1164408.1 0 789053.6 1109746.9 875606.6 0 906208.5 0 0 0 0 0 981013.7 954553.8 1031287.3 0 0 717263.4 988264.1 0 0 1056579.6 514108 1167056.9 738329.1 2167169.8 1181651.6 863596.4 704891.2 0 781693.8 2571982.4 1282519.5 0 1504098.8 0 0 880639.6 0 982762.7 812006.5 0 0 0 0 849462.7 0 0 814127.9 0 0 0 0 0 0 0 0 0 1361025.1 0 0 930016.2 0 0 0 0 0 0 0 2908211.3 0 0 0 0 0 887414.1 0 801111.7 0 0 0 0 427.2904_99.2 C12056 Actinonin M+ACN+H Unique NA 427.2904 99.2 4 427.3246_29.8 3599699.9 0 0 0 0 3414791 0 14887838.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6190265.5 0 0 0 4823219.4 0 0 19389615 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 693806.5 2016354.7 0 10817928.4 5271896.6 21633148.6 0 0 13953457.1 0 2690059 0 0 0 43498660.5 0 0 0 0 6675078 0 0 0 0 0 0 0 0 0 2821401.3 0 1003828.3 29035625.1 0 6477064 0 8388914.3 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 6790880.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6453419.7 0 0 0 0 0 0 0 0 0 0 0 0 0 12976248.6 0 0 2173714.4 0 0 0 0 0 3918744.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 872253.9 0 0 0 0 0 0 18569753.6 0 0 0 0 0 0 0 0 0 0 3136314.2 0 0 0 0 0 0 0 0 43849383.8 0 0 0 0 0 4424577.1 0 0 0 0 0 0 0 0 0 0 0 0 0 5173885.3 0 0 0 11945832.1 0 0 0 3273095.5 0 0 0 0 0 2171992.6 427.3246_29.8 - - - - - 427.3246 29.8 4 427.3613_29.1 37345279.6 39970582.3 32261374.1 32322111.1 48216755.9 41552474.7 44280830.4 29811145.7 58998047.8 100177738.5 33086606.8 39542501.5 37368376.9 29075204.6 38578129.8 29831666.7 32911201.1 70962782.5 74728797.6 53587528.9 68643158.6 59223237.4 43603538.6 42707427.5 39970653.7 33794911.1 34362643.2 93277819.7 54122545.1 33679348.2 39769245.8 31536286.5 41830486.6 71421114 31176584.3 35686935.9 47479457.5 34390727.1 52209337 65870059.7 31350130.6 47834375.1 42308418.8 48739874.5 91016968.5 43761419.1 31694173.7 50344829.5 32242144.5 34246362.3 46465909.4 44053114.2 25793600.1 29746187.8 48244820 31202528 48858804.8 52401209.1 23698806.4 43437213.4 34601017.1 47266027.6 26424471.1 41914093.3 42845293.7 65833048 28718440.5 49166663 28571403.1 59904503.7 37491154.2 82472740.6 50527131.8 68000579.4 35389086.1 35048881.4 35049382.9 60795872.6 68741965.4 44436416.9 50010478.1 33906075.4 32125528.6 24196207.1 51256957.2 24639509.3 52996504.5 39848530.2 60114255.9 69603625.5 12734001.7 58591837.2 40765503.5 59194974 23525357.9 65078701.7 51965578.3 35057797.4 35509082.8 61846196.4 38098343.1 25302610.9 25289106.5 31507497.8 77452800.2 63030705.9 44865426 72160169.3 47895420.8 53736441.5 42623880.9 47966932.4 55603838 34796738 61752927.1 41529935.5 54389044.1 35728355.9 75648697.2 43181745.6 31025416.8 41975279.1 55498688.5 28349866.1 56983821.1 91729888.3 65103308.8 37199661.3 40287666.7 47187322 32396811.2 87880447.4 45224098.5 63026405.7 33937814.6 60557089.4 33890550.6 49916567.5 36635148.2 51302245.9 32839066.9 55199353.9 38516349.2 21631525.3 40193292.8 65137713.7 23050224.1 22092953.1 32384792.3 50591318.9 24370511 29874011.1 45730727.8 30843403.6 37135323.4 24256634.4 46101066.3 38645683.7 44621710 45166575.4 59270322.5 28296328.4 43503760.5 43908122.3 83350575.9 81665994.3 47927791.1 23833561.6 28953111.2 44572747.9 39622890.8 47517071.5 50605754.4 27968251 34381136.5 54698949.6 51584826.4 41283661.8 59742222.3 47742442.5 39850524.2 54824881.4 24610220.8 73924486.7 57438017.2 29299512.2 78435188.2 53670253.6 52030982.1 36071590.1 19534940.3 23212150.9 73301893.3 60741370.2 74563831.4 46407618.4 26728905.2 30488685.7 58068404.3 48865034 34613408.6 33100491.8 56388819.9 36824716.6 37389676.3 61572750.3 41182394.5 33535300.2 48756755.8 39847339.5 37989833.7 44840098.7 54820105.6 33570520.9 30550481.2 40468485.7 79299948.4 74764283 29105790.1 36224706.7 57047204.3 43789801.2 35312905.8 34088824.9 30029527.1 44187584 57197579.4 31559498 28993175.5 68857968.5 86578156 115139353.9 35122706.9 27237445.9 0 45530074.3 29850806.9 50342473.4 53593294.1 32905887.3 33604961.9 50359062.7 43850250.3 38055452 34873594.9 46434219.6 43960213.7 427.3613_29.1 - - - - - 427.3613 29.1 4 427.8392_121 0 0 0 0 0 3229453.6 0 0 0 1895854 1524886.4 959916.5 2123349.4 1997374 1816690.3 3042550.4 2562870.3 3996005.5 1912608.6 0 0 2774829.4 3791692 1620207.9 2726021.6 0 0 0 0 4863003.6 942081.8 5033712 2005777.6 0 0 2065595.9 1501364 1242077.1 771963.8 1274927.7 2037210.5 1781813.1 3632298.5 0 0 0 0 2597184.8 0 0 0 0 0 0 0 0 0 0 3530829 388949.3 0 2244485.7 2220234.8 2166597.4 0 0 3202890.4 0 3446273.1 0 3223002.6 2155727.7 0 0 0 0 0 0 0 0 0 0 0 0 2072412.5 0 0 942668.2 0 1117112.9 1818124 928900.4 0 4462046.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4374142 0 0 0 0 0 2512512.8 1531038.1 1337152.2 1677814.1 0 0 2485328.1 0 0 0 0 0 0 0 0 0 2110645.8 2234774 0 0 1246640.5 1046916.1 0 0 0 1416160.4 0 0 0 0 0 0 0 0 0 2754677.5 0 0 0 0 2639687.3 5228203.6 3075889.4 0 0 1760632 1323317.2 0 4156551 2115809.7 2903034.8 1973532.4 1146486.7 2081911.5 686154 0 0 0 2625552.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1193675.5 0 0 0 0 0 1746407.5 0 0 0 0 0 0 0 3864489 0 0 3149738.6 1180177.4 0 0 0 0 3170030.7 0 0 0 0 1855752.1 1600307.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3267872.5 0 0 0 0 0 427.8392_121 - - - - - 427.8392 121 4 427.8527_54.9 4085081.5 0 2367576.8 1374475.5 673430.5 748734.4 125099.6 208110.4 231550.7 687917.2 0 296687.7 5519457.9 3806070.6 4097747.7 3939825.6 527443.2 2540998 1269951.5 1084944.9 22442.4 844877.6 208686.3 2347110.9 0 1329324.3 3398634.8 0 0 0 383631.4 0 2767581.1 8708147.6 3249336.3 0 6006383.3 1518788.5 4040533.6 0 824280 0 0 5371530.9 9019422.5 547191.7 5836222.3 1058303.2 1116319 1563209.1 0 0 0 0 0 0 875633.5 904700.2 0 1189784 0 1456935 1065855.2 1074610.5 1870002.6 1589893.8 2195920.4 754652.4 0 8040721.7 2508761.6 14627192.9 925469.4 1901890.4 2876442 0 0 4111735.4 883377.8 2273977.6 0 2916334.2 0 1213955.2 1059435 1625340.2 0 738961.4 938620 3328958 785498.8 2709101.6 1401809.3 0 1057538.9 1029168.8 0 1612153.2 1925498.7 0 0 0 2058651.7 1014618.4 2292584.3 2963099.5 302759.3 369832.2 0 5145661.3 1620307.1 0 0 0 0 537686 557189 0 0 2865820.5 0 665530.7 4145509.1 668895.8 0 459642.2 0 9951114.9 1659315.3 854000.9 0 0 1019872.9 0 687442.6 2384446.9 1131943.6 0 517005.5 7279494.9 444026.2 540424.9 8396033.9 914819.1 1640926.6 2420805.5 0 0 0 0 0 930038 0 0 373602.7 0 3816170.5 0 0 0 4581776.2 0 0 0 0 6392924.6 642794.1 0 0 0 1428880.9 1111790.7 1613895 0 0 2389861.6 1221383.1 689467.3 0 4015808.3 3312160.2 0 0 76455.9 885043.3 1004998.2 0 54476.5 543583.6 5712211.5 6056872 0 6865801.6 7250580.4 0 0 0 0 2360708.8 0 1259042.5 1195109.9 0 905127.8 2679527.4 2253517.3 0 3568952.4 107928.1 0 2470463.7 277125.1 4609083.7 9726859 322054.9 3030865.8 1751047.2 9118749.3 0 2837281.4 49689.9 1409198.1 0 0 0 2066165.5 0 0 800216.2 1660235.3 0 0 3253145.6 265989.4 0 1632158.4 6479348.6 669374.9 0 0 0 0 0 179659.9 0 0 3396740 427.8527_54.9 C14327 Heptachlor epoxide M+ACN+H Unique NA 427.8527 54.9 4 427.9472_68.7 0 2458777.8 3802837.6 785833.5 126965.7 558833 361122.5 956977.5 0 0 1209862 1350618.2 837597.4 955254.2 1718903.7 727187.6 858619.8 602168.5 1342698.4 0 0 974901.2 0 626292.6 0 459252.7 2532628.1 670126.1 4220888.2 0 1114749.5 3571194.1 0 4071962.8 1237069.2 0 1004059.9 1030147 485352.8 806288.7 1130046 848644.2 1780540.3 0 644242.9 1122073 747666.4 0 3767426.6 1036704 0 4119071.9 5307454 0 1646203.6 3774903.1 444937.7 1481610 2549543.6 0 1836652.7 0 0 0 0 0 0 0 0 210190.5 0 36190.3 1316434.5 1009169.8 0 0 852673.5 622768.4 0 0 1553340.4 0 0 462362.3 319805.3 0 0 1306575.2 3216742.7 0 708936.5 0 0 44035.1 0 1289133.8 0 807309.2 3003175.5 0 577050.2 1985267.8 598355.8 1689861.4 2742138.3 980458.4 817919.4 2944640.7 1497999.9 6362793.4 0 0 2659928 0 2331168.9 0 2010094.3 0 0 747816.7 705510 0 1032121.7 1422344.8 789317.9 601419.3 7865170.5 614723.5 2332543.9 1808516.2 1070897.6 0 1276806.4 819013.5 702288.5 0 849473.3 0 781305.9 0 0 1016313.9 0 703851.4 938310.7 798241.8 741955.5 687849 909324.8 2372770.7 427221.7 72884.5 333163.3 495435 856687.5 655862.6 544424.6 408148.6 0 1337805.3 847826.6 2743098 359812.4 1209002.6 771103.5 751345.6 1057209.4 1227928.3 4399656.5 960075.9 3719396.8 751025.5 972259.9 0 838798.4 1005287.6 3116122.1 499465.9 887457.8 4474702.5 1298329.8 774458.9 1415273.3 1540285.8 2619972.9 2080228.4 0 1038870.2 687429.6 696995.6 685734.9 3642185.9 528823.3 0 3201829.5 537144.3 114691.8 0 1305063.2 0 2818432.7 1740326 123785.7 370196.4 1119086.8 0 94187.7 164380.2 2516480.2 1288287.6 1996246.1 0 0 0 1777864.2 0 327673.8 0 0 1826042.7 285244.4 0 2193497.7 3491078.4 634032.1 2108525.3 6033859.4 3887605.5 412417.1 1501845.2 0 0 325949.6 404179.6 0 0 779666 438208.5 200088.7 436150.3 2404534.5 130642 345255.9 4673504.5 2011579.9 3215720.2 2184981.9 427.9472_68.7 C15426 25-Bis(iodomercuri)methyl-p-dioxane M+2ACN+2H Unique NA 427.9472 68.7 4 428.0841_104.9 703429.5 545150.7 1018934.1 452269.6 805880.5 478098.2 526341.7 276838.5 887667.7 340864.2 1928438.2 206656.8 357325.6 315953.4 258365.3 367182.8 485908 278375.1 184517.2 294629.9 358398.1 827536.2 338514.8 333911.4 402497.8 0 480087.1 255361.9 492165.8 244712.4 310676.3 355737.5 711985.3 344866.4 236038.5 3450169.4 588653.2 576793.9 2751726.4 260421.8 320837.6 511083.5 502718.7 664102.7 389647.9 530679.6 614861.2 755596.3 0 0 362152 0 0 0 303296.6 850448.3 342319.7 653517.2 845593.1 414769.2 514736.4 876187.7 871915.9 412538.9 675475.3 845982.8 1137456.6 727677.1 1342773.3 855576.8 274427.4 595406.9 540231.2 718770.2 0 0 225065.2 778333.5 476823.7 947248.5 514758.5 1276485.6 1290136.1 417521.4 825250.9 351372.4 521478.7 709546.6 695928.3 358693.9 886181.4 0 555964 437400.2 412047.6 409314.7 416610.5 0 0 0 0 0 0 955399.1 522450.4 389544.9 407058.8 375412.2 497514.5 583731.2 533351.5 418903 289440.4 521959.1 583708.5 496542.5 335855.5 275651.2 250330.4 434406.2 390562.5 349643.5 191111.1 237709.9 437501.4 502557.6 458413.4 488464.2 457074.7 357132.6 315736.1 399533.6 614696 3575759.5 711178.7 294102.6 2082401.1 0 424785.4 552628.7 408765 1330290.2 749197.3 407832.7 281557.9 503260.8 0 0 0 68280.1 503564.1 0 292907.4 691825.4 4170429.8 1062025.7 547420.6 981704.3 525681.4 791698.8 533539.5 650004.8 225669.6 363564.3 315969 478001.1 670460.8 668137 945038 599485 350626.4 474403.7 347605 109932 0 273322.3 572379.2 447418.3 1208821.1 655412.7 347933.5 305875.4 522935.5 367624.6 746962.8 299454.4 489691.5 327326.2 659245.5 698390.1 404266.4 469805.3 427315.9 393973.6 232124.2 339603.7 513958.2 0 1223654.7 525502.9 2437276.8 0 490361.1 488988.9 299554.9 642855.6 612823.9 498101.7 399343.6 545476.3 539060.9 535279.5 707433.5 653628.4 474523.3 574602.7 546485.1 560431.5 486578.3 509266.1 525316.3 464359.7 0 0 561045.4 467820.4 422904.8 426732.8 388906 434181.4 412240 423441.5 345230.4 417196.7 0 444761.4 362249.7 359636 557567 434445.3 550643.1 466210.6 462238.5 3915243.9 296324.9 1683257.6 260751.4 428.0841_104.9 C05989;C17252 3-Oxopropionyl-CoA;3-Oxopropanoyl-CoA;Malonyl semialdehyde-CoA;7-Methylthioheptyl glucosinolate M+H+NH4;M+H-2H2O Multiple InChIKey=NMEYBPUHJHMRHU-UXYNFSPESA-N;NA 428.0841 104.9 4;4 428.3641_28.2 6937222.6 4874004.8 2926189 2197676.7 4947842 4662458.9 5572054.8 4482617.2 7861575.4 13325369.3 5148304.8 6583515.3 4409522.1 2547566.9 4863190.9 4206083.5 4251106.8 7535875 8005998.6 6610693.5 8613372.1 7907359.3 4846076.7 5378071.7 2425339.5 2185571.6 3610507.9 11464124.9 6915895.3 3325432.7 4973132.4 3833129.1 6809524.3 10010164.5 2881070.2 5510677.3 6641770.3 3444168.3 6575025.3 9415047.1 4064560.8 6371113.1 5117888.8 5227482.8 11045038.7 8141907.5 5441824.2 7230182.8 2865605.7 2135840.2 6925334.6 6259103.5 1064568.4 3073469 4909574 5557820.9 5139320.1 6790817.4 2913579.8 6325953.6 3664037.5 8239386.8 3157063.6 3493601.2 6776566.7 7515349.9 2566049.3 4381662.3 6201237.7 8014603.6 6928565.7 8089001.3 8798786.1 10185532.8 4431032.5 3725612.3 4089423.1 7109511.9 9409357.9 4175101.6 5393550.5 5027026.7 2048446.2 2949100.2 4770518.2 4887537.6 6229896.1 3423174.8 10653842.9 7673893.3 4015437.3 6650177.7 7822676.6 7864188.9 3782840.8 7381907.9 3019795.2 1258942.5 3195415.4 7657773.5 5093837.1 2594424.3 1991752.8 3400510.8 8296274.4 9566149.5 5316240.6 8026897.9 7487296.5 7136785.5 3865589.1 6483862.4 7290463.9 6489941.5 7422149.6 5203598.4 8728131.5 6121960.7 7631103.9 3892196.8 5872795.6 4592906.7 6571735 818322.3 6801923.5 11424933.4 10613510.3 5925249.8 7304658.6 4949107.6 3738130.4 10982051.1 5698071.7 9867597.9 3741807.8 6488484.9 4410979.7 4548363.9 4308766.1 4639715.5 5097218.7 6442236.9 3368625.5 2552213.7 6427999.6 6678871.6 772953.4 2132541.7 3064393 4202696.3 1972395 2334050.1 6126865.8 4261871.7 4614541.8 2986306.1 5491603 5886393.3 7423943.6 4213049.1 7946401.9 4702333 5157491 5424347.6 9447764.3 9744444.5 5593781.7 4457910.7 3136662.8 4845559 4546891.5 7690352.4 6382538 2449908.5 1398092.2 7560011.4 9024106.1 4358603.1 6391964 5488396.5 7350550.1 6638750.5 5539114.2 8363329.6 4555232.7 4563388.1 8300109.6 7400491.4 5539834.3 4587834.8 2730286.3 2887221.5 11532939.6 7624878.6 11124634.9 4606349.5 1936853.3 1205181.8 7834204.3 6198101.3 3194820.9 2473931.1 5842223.4 4059944.5 4873527.4 6442028.3 5310364 4597538.3 7895410.9 5545892.1 4754765.7 3959500.9 9176761.4 4014685 4916745.5 3839017.4 11166262.1 7462187.9 3938959.5 4983881.5 6274048 4412096.6 3397076 2151897.8 4536538.3 5000273.9 12295092.3 4688135.1 5229434 7251397.5 11230576.6 13229714.8 4867519.9 4806463.4 0 4558274.8 5663829.2 7556876.9 7103866.7 4372239.6 3334553.5 7747966.5 4152193.1 2404673.8 2301018.9 6249081.3 6291481.9 428.3641_28.2 C10797;C10810 Cyclobuxine D;Cyclobuxine;Irehine M+ACN+H;M+2ACN+H Multiple NA;NA 428.3641 28.2 4;4 428.3736_29 32360807.7 28507799.5 29739387.2 30391608 33270805.2 26429273.5 31879857.8 30826784.1 55399537.8 64044876.7 28080206.3 35726311.4 39103853.8 25988138 28135363.6 20428121.5 26174137.3 42816366.6 71179038.1 36984399.4 32064365.5 36461009.4 30574856.2 29789552.8 43312533.5 31402563.6 30730929.6 95081513.9 33125354.1 27629162.9 29055186.5 31383284.4 35356344 31528404.5 27158475 28984208.4 28023857.1 42360213.2 55189886.1 63561423 43090730.5 44213140.5 28507785.3 33792298.5 63659880.9 33911820.5 21777422.1 53480528.9 27787356.3 26337984.5 35774071.8 28382604.9 24462916.7 29361625.6 60985609.1 27656277.5 50018169 50614691.4 16391131.5 28502274 53031753.7 39763065.1 22931991.2 60362632 62739327.8 32143720.1 32744479.2 31146195.2 20632470.7 30629244 34366752.8 64968121.2 35007234.2 14889059.1 31386551 29398373.1 34920376.3 40290625.4 49697439.3 38548534.7 28183269.2 34225456.9 43929107.2 20686540.1 48452907.6 31596498.8 48535169.8 60947561.6 32319844.8 41849016.7 16755056.6 32266828.5 44050593.1 13305562.8 18602550.7 50606444.8 29357081.8 33331495.3 28597585 34956143.6 28853479.6 23641241.7 27044122.3 22423763.8 27950697.8 24490237.9 52500457.9 66905505.5 26540113.9 30299557.4 50082421.4 35281070.5 57957637.3 24425411.1 30384108.3 47317465.6 29032425.9 41541412.3 69308406.8 47741162 40033445.4 45551353 48403561.1 26812841.1 34677681.6 70750578.2 19675445.7 38255824.6 26049922.4 30099433.5 36106254.7 51299034.5 31036727 39612261.7 34376317.7 38659173.9 48809658.7 19649001.1 41602022.7 30994712.7 23814525.6 57095288.7 45460660.9 27769889.6 27318068.9 59261353.6 23913121.2 22754384.3 22598303.9 33947148.8 24872190.4 26497044.1 29112550.9 31511911 19385739.1 33135380.7 23335800.3 33436617.1 37208321 34494182.2 41409351.7 34328656.6 24718643.6 23483707.9 55833133 50610907.7 26966846.2 14767188 37748321.3 29255592.9 24919636.8 28984754.1 37488876.2 30374874.9 32569926.6 60689723.9 26490316.4 38261344.8 44054697.8 42967695.4 42354199.8 47677968.4 16395974.5 69516921.5 46030571 28443842.9 83154374.5 30959364.3 41642804.5 42320889.8 31468650.7 27681043.5 43308524.6 47030974.9 71017413.2 46710683.2 30101991.1 19631784 39004554.1 32840734.4 30867221.6 29012997 46986129.6 24516607.9 42557886.1 52314943.7 27995237 29269008.9 37377844.7 26059739.2 33852980.6 36166116.6 33473545.5 30275775 31121796 31360868.3 42050107.6 49261618.2 27761874.7 40590672.7 36275502.3 32859432 30177029.1 30636645.8 22579409.3 47514393.4 39609574.7 32970938 22199114.6 69069703.4 49935344.7 111921818.7 32357823.1 23464179.2 0 32563598.3 27804154.3 54622320.1 32288194 29492839.4 34647676.1 35937311.9 33764549.4 33260428.8 31883059.1 31543543.2 34891663.4 428.3736_29 - - - - - 428.3736 29 4 428.698_55.7 100783947.4 65221430.1 81712845.6 79253947.8 102634555.3 116829964.3 118739471.2 109665862.1 116825914.9 107728847.1 126722816.6 108113108.1 110802931.9 112228988.7 115302553.1 112660509.1 109559683.7 112147563 119608371.3 113893332.4 113224204.4 113992460.7 110068013 125061789.7 117661151 86625514.3 81583438.4 101819788.3 126237563.5 129537998.1 111951848.5 115330605.9 116519557.6 106913153.1 135449836.9 112283502.7 116790473 118531790.1 112766998.7 111454542.6 126053794.8 111979661.3 116007595.2 105083597.1 106867120.4 125376218.9 111207367.9 101395383.1 79245861.6 81941171.9 70126921.2 74821187.1 99721326.9 101691536.6 111860383.9 117620351.7 106670476 108052942.4 122821001.9 112713435.4 121372839.8 132482006 122093580 108889583.9 122649371.7 138108264.3 114414796.6 109089021.4 126418024.3 127401844.5 112615726.5 105667299.4 104141804.8 121575406.1 95835514.3 94269933.7 113011466.1 121464670.1 110659310.4 120837048.6 114183425.3 128125979.6 154998786.6 106460971.8 112013788.1 103663263.4 103373005.3 111454623.3 111732742.5 97082589.1 124590350.5 105013963.7 90882046.1 118395956.3 106074079.3 107923634.7 105100970.5 79574685 79209559.1 75275375.6 71539348.1 88108370.4 84734228 116461669.5 111645384 109587957.8 117781438.9 104817444.9 113860229.1 125826885.9 120897455.9 113669839.2 118709278.2 110358809.1 122395977.7 102696886.7 114110215.3 104788604.3 108136996.4 106746678.4 102416749 120277366.8 108864548.8 85950513.7 115770365.7 103876052.6 184009836.6 105274730.8 105444130.3 106375577 104080113.5 105524843.9 123479784.2 114107161.7 103681375.3 111603403.7 109296157 0 108949894.2 108876285 111346877.1 108708330.1 107314022.5 101688866.5 118387335.4 135675795.3 117205733.1 119191901.8 93612541.7 72941390.8 105758838.1 53978248.1 104175011 105105417.2 110961344 113402847.1 105159121.4 103372189.2 92096074.1 119399613.4 109996790.9 106225016.7 111151175.9 111820045.4 128094012.4 144522049.7 111590356.6 111271047.7 119293476.1 115751291.5 115184545 117396823.3 115888900.1 105468600.1 69904872.2 116775189.2 118136498.5 118532839.2 114273404.4 121062530.5 121248723.3 112798158 103377333.4 112580510.4 107098208.8 110105017 116305585.4 103477081 112208507.5 108284486.2 103683622.3 107183263.3 101066479.4 106442374.1 112478742.3 113757657.5 121923034.9 118740538.4 61973969.3 79029969.5 81867167.2 79715872.3 117199830.2 126047151.5 120293197 121450867.9 129045035 125210324.3 117269056.8 116537897.5 121438278 123548397.6 118087154.6 122389745 115720781.3 122876572.5 115899464.1 117616111.8 105466865.8 117998801.1 119069509.4 120479390.6 92109757.2 91233855.7 115501881.4 113929671.9 123485747.3 115734618.1 105164043.6 114429523.6 110704399.7 90763814.5 106276890.6 104469722.8 0 105712734 103269028.5 115472018.6 111453305 111234172.2 111471531 111157283.6 103208318.5 77934765.3 70592087.7 68187435.5 107912939.5 428.698_55.7 - - - - - 428.698 55.7 4 428.8441_60.4 0 6794126.1 5997642.1 9471347 0 0 0 0 0 0 0 0 0 0 0 0 3597679.6 0 0 0 0 0 0 0 0 10063414.6 12507115.8 3986847.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11599617.1 8664348.2 7900854.5 8135105.4 0 4927915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8716522.3 6515435.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2599663.1 0 0 0 0 10657749.1 9870204.1 9626355.8 7231838.2 7310729.2 10213797.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5344045.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5254336.5 13547390.5 9352351.5 6001525 6867306.8 8157304.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9417943.7 8497244.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12812091.6 16055210.4 8019066.6 11520096 8333138 10284073.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12165221.4 8991246.9 0 1737304.1 0 0 0 0 0 4282338.1 3476089.9 0 0 0 0 0 0 0 0 0 0 10631132.9 9458555.6 8934913.2 0 428.8441_60.4 - - - - - 428.8441 60.4 4 428.874_51.6 0 0 0 0 1929221.3 804342.6 1020831.8 2659969.6 254073.4 4251121.1 1189755.1 1569488.9 988825.9 5105265.2 1019288.9 1386876.8 1460813.1 2649506 1907577.4 1610561.4 2089965.3 1479276.6 2648183.5 1632502.9 964901.1 0 0 0 1894725.2 2598776.9 2084129 2588049 1576233 1095510.3 2791041.5 806958.6 1755181.7 1157089.4 2010534.4 1225932.1 1298092 4975666.1 1891436.6 803574.8 1784498.7 1900155.8 1266253.7 1324645 0 0 0 0 0 0 1284207.1 3224805.5 3830647.5 2451665.4 1167641.9 2085884.8 1584078.6 1679469.4 1951164.8 2484362.6 2365153.1 2023024.3 962931.6 1959955.8 1476798.3 1027970.2 2445147.6 649499.2 1013535.6 2163347.7 0 0 636437.5 204344.6 1161753.4 2576636.5 1570261.4 2688260.8 3597153.9 878099.6 1346286.1 2412502.5 1280854.3 1191798 2040688.8 3027422.4 2447984.9 944164.8 3862269.2 2180294.6 954919.9 1405259 951543 0 0 0 0 0 0 1865234.9 1260207.3 1411723.3 1948755.7 1336119.2 1475764.7 1825859.1 1752381.4 1519519.2 1717113.3 2219520.6 1275029.9 1626917.8 1747664.2 2822406.7 1424422.7 1423197.3 1615828.6 1983020.6 1780587.3 1556139.7 1888367.7 1539855.3 956776.3 1965290.7 2889847.4 1391418.4 1545669 1473763.1 2467292.4 1666894.9 1433863.3 2095484.4 1907370.8 0 2371114.3 1233455.6 1993070 1485961.2 2899157.8 3284431.5 2634719.5 1798290.1 0 8135423.7 0 1557799.4 0 0 2137725.6 1044626.6 3520196.1 1458373.2 1295656.7 1178243 1218566.3 2049299.5 1999328.2 1982040.2 7019477.3 2089935 2068480.8 3249215.8 1531168.2 1510283.1 1009298.2 1629892.1 1915471.1 1526001 1720679.7 0 0 1869287.3 1282316.2 1334164.9 1307149.2 1831589.7 1446176.1 1334393.8 1297116 1357626.2 1938218.1 2633114.4 4283238.5 1155877.6 1716568.8 3941995.5 1380446 1871970.7 1336835.7 1634969.5 1531794.9 1715498 0 0 0 0 0 0 1426884.4 1340921.6 1729245.5 1693105.1 1108826.2 1761255.3 1455023.6 2261574.4 2469234.4 1260231.5 1722076.2 2618013.5 1943545.8 957599.2 1341901.4 1316272.4 1164350.8 1566086.3 1383745.6 1856457 0 0 1363097.9 1563700.7 3371489.4 1864219.9 1689855.5 2501931.8 1406358.6 1456568.3 7054817.2 1514998.8 0 1376750.5 1024909.5 1813429.7 1311278.1 1556416.3 1644530.4 3630122.2 1717659.9 0 0 0 0 428.874_51.6 C06650 23-Dihydroxy 111-Trichloro-22-bis(4-chlorophenyl)ethane;23-Dihydroxy DDT M+2Na-H Unique NA 428.874 51.6 4 428.8881_50.9 0 0 0 0 2757254.8 1830542.2 0 0 0 1999892.3 0 0 1242968.4 0 686725.7 0 0 3226707.9 0 2665643.7 1968545.4 0 3402264.6 1642119.4 2055327.4 0 0 0 0 0 0 0 541202.9 0 0 340377.1 2628445.6 1307728.7 0 0 1280945.8 0 2784660 1117422.7 1354374.7 2811199.2 1230100.5 1303683.1 0 0 0 0 0 0 1825019.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1715258.2 1813953 3043451.9 0 0 701749 2237968 0 0 0 0 0 0 0 0 0 310676.2 0 0 0 614078.8 0 0 0 0 2051003.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1855841 0 0 0 0 0 0 0 0 2863645.1 0 0 0 0 0 1717339 0 0 0 0 1243793.1 0 0 0 136976.9 0 0 0 0 0 0 0 0 0 0 0 0 1399404.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1912341.8 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 1999257.9 0 0 0 0 0 0 0 0 1401111.6 0 0 0 0 0 1710935 5329958.2 0 0 1690263.9 0 0 0 2118421 0 0 0 1464126.8 0 0 0 0 0 0 0 0 0 3650321.2 428.8881_50.9 - - - - - 428.8881 50.9 4 428.9961_64.6 2835623.9 0 6083888.7 4454378.1 7533323.4 6634967.5 8488034.5 8147495.3 5201613.8 4575644.8 9425281.5 7894094.4 9197616.1 9562626 8771995 6489911 6766359.4 5820359.1 4303208.6 4962129.3 5324991.1 7201665.2 8512861.7 8193283.6 6333402.2 4436232 1431413.9 13260567 6692564.8 5829094 7335027.2 6430798.2 5817913 8694304.1 6086309.2 8466317.3 4517194.2 5245816 8376085.4 6863588.1 4334093.4 6236995.3 4771730 7893235.4 8481393.2 8200919.4 5670082.7 5175418.7 4412995.4 5004244 380479.9 0 5222619.7 5774416 5737810.7 5563450 7362647.9 6014077.3 10925346.9 7818407.1 6465843.2 9297834.1 8761691.6 9767545.9 10150793.8 6373979.5 6452495.2 8883788.9 6281418.8 4906256.5 5103621.7 4717046.3 4541967.6 4557802.6 5172640.6 6438469.9 6251004.1 8872394.1 4956026.2 6401944.6 6862901.3 9613785.9 3026413 7251080.3 8923828 6593396.4 4070422.3 10340238 5850259.6 7694643.9 9363370.4 5769621.1 4373570.4 6235584.3 4368421.2 7603302.6 4688848.9 1607894.6 1168885.5 0 0 3502463.4 2926051.5 8425332.3 5062191.3 9485181.2 5743125.2 4284285 5952888 6290740 9211065.1 7968272.3 6438784.8 7538515 5769333.4 7756605.4 5240952.3 10675828.4 5582825.5 4764522.9 8597236.4 6653424.7 6460230.6 2653082.1 4360215.1 4911880 6334520.6 7769413.7 10267549.9 7382941.9 7975325.6 5786405.6 4124007 6855995.5 4733426.1 13401373.6 8757739 0 7832910 6668683.8 8659296.1 4911971.5 7693416 7770772.2 6755001.4 7644254.1 6489226.9 2939413.9 1763241.2 2727420 3722777.8 4573739.8 10431744.7 10907210.7 6214660.8 7435198.2 5826449.3 10817244.6 6887197.5 10112745.5 5643014.2 6450573.5 7152120 5412445.6 4818881.7 5702347.6 5983033.9 4488585.8 5984903.1 8282274 9711620.6 6311740.6 7624132.3 5726290.9 3537741.5 5808554.5 5730809.2 8028251.8 6305514 5761085.5 3998426 5613017.3 6028817.9 4881190 8446609 3967903.3 10549881.7 5031968.5 10112418.4 4508808.7 8049498.9 9380192 2954674.3 3837964.7 5173094.6 8853750.9 4806498 5018245.6 0 3396891.4 2383319.7 3408982.6 6141303.3 10441433.6 9019568 7956907.6 9858374.1 10137877.9 8554115.6 6262758.3 5037311.7 8101358.5 4898682.3 7855582 4848139 8017298.9 7264185.2 7926962.1 5398057 6786928.7 5788273.1 7279041.7 2284451.9 1817863.4 5466034.4 6159945.9 7848480.4 9878413.9 9943157.1 6698452.9 5984657.7 0 8563128.1 7027055.4 4637660.6 6873741.7 4290010.4 9539600.6 5356831.9 4198706.9 6735699.2 4465115.1 5848221.4 4796582 4012064.1 0 4722294.8 428.9961_64.6 - - - - - 428.9961 64.6 4 429.0397_59.7 0 0 0 0 737499 0 0 0 4345032.3 1818547.1 0 0 0 0 0 0 1066454.1 1834342.2 1169198.5 3776064 950261.1 1404539.7 0 0 0 0 0 247357.4 1265416.8 0 1434820.8 0 0 0 0 0 0 0 0 1076324.8 115751.8 0 0 0 0 0 0 1124935.3 0 0 0 0 0 0 546989.7 0 685735.6 0 0 0 0 0 0 867466.6 0 0 0 0 0 1562624.4 0 0 3454807.1 0 0 0 700321.1 0 481829.5 0 2220195.1 0 0 0 0 0 1516557.1 0 4348867.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2290159.3 0 0 0 0 1822364.8 0 2142737.7 902775 0 0 0 136855.3 0 0 0 0 0 0 0 0 0 0 4493478.4 0 794953.1 0 0 0 0 0 0 0 0 0 988357.4 0 2639895.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2168561.5 0 0 0 0 0 0 0 0 0 0 0 0 1796091.8 794424.8 0 993050.6 0 0 793464 0 0 0 0 0 0 0 0 0 0 0 454276.1 0 0 0 0 0 0 0 0 572959.9 0 0 1024241.5 0 0 4092762 0 0 0 0 0 3572870.1 0 0 0 2190081.2 4353056.3 742866.7 0 0 0 751685.4 808188.6 2484728 0 0 824830.5 1450473.8 0 0 2752751.3 0 0 567599.7 0 352209.3 0 0 0 0 0 0 0 0 429.0397_59.7 C16411;C16412;C16413;C18536;C18899;C19148;C19268 4466-Tetranitro-22-azoxytoluene;2466-Tetranitro-24-azoxytoluene;2266-Tetranitro-44-azoxytoluene;Benzobicyclon;Tolylfluanid;S-Seven;O-Ethyl O-24-dichlorophenyl thionobenzenephosphonate;EPBP;Niridazole M+Na;M+Na;M+Na;M+H-H2O;M+2ACN+H;M+2ACN+H;2M+H Multiple NA;NA;NA;NA;NA;NA;NA 429.0397 59.7 4;4;4;4;4;4;4 429.0618_73.9 0 0 0 0 485392.4 0 246806.7 0 0 0 0 0 266650.7 582402.1 627539.3 491092.7 969218.5 0 0 809056.9 0 249750.4 0 1246592.5 642422.5 258147.3 0 0 138310.6 502181.8 161234.6 0 133427.5 398676.3 0 2174743.8 0 316007.7 0 0 670854.6 0 1945693.2 1933127.6 214171 267337.3 0 1109252.2 0 0 0 0 0 0 0 28879.3 1332700 0 282937.3 348295.1 220997 0 756494.6 443187.5 609357.6 0 0 412136.2 0 81205.3 0 67440 0 0 0 0 487588.7 2187950.1 118681.3 0 0 567652.8 0 361789.2 0 271311.7 689201.1 908964.5 520633.2 0 678213.4 1396756.1 503733.5 219456.2 0 0 328168 0 0 0 0 0 0 770809.3 0 481377.1 342601.8 0 206156 0 691847.6 342351.8 1019708.8 482430.9 658593.7 280024 334795.2 353546.2 343870.9 0 1121224.7 0 0 0 253530.2 0 0 0 688492.5 430576.3 859269.5 2102868.5 0 0 0 183613.4 149326.1 0 187479 420564.4 457317.9 0 512898.2 350778.1 171655.5 430073 0 0 0 0 0 0 0 575816.5 0 0 0 0 0 2230919.6 0 0 59067.7 0 0 0 405697.1 0 221557 432831.4 0 0 410366.7 0 0 1014269.8 0 371112.9 115833.2 0 0 0 268663 0 0 0 0 384407.2 440579.4 927243.6 413194.1 207991.4 0 32859.9 0 1307442.3 0 0 0 0 0 0 1364339.5 579500.2 325239.7 2884501.1 676199.6 374878 850665.8 0 0 308187.8 698282.7 316815 1573768.3 1400078.5 0 239526.5 99719.2 364013.7 0 0 647207 0 131725.4 0 228624.1 227931 805076.9 229028.9 170074.3 0 450295.8 0 0 585388.3 923108.6 371966.8 496006.6 168940.3 0 214150.2 0 0 0 0 0 429.0618_73.9 C00570;C03861;C06775;C10957 CDP-ethanolamine;Cytidine diphosphate ethanolamine;Dibenzo14dioxin-23-dione;Diphenylenedioxide-23-quinone;11-O-Demethylpradinone I;Thifensulfuron-methyl;Thifensulfuron methyl M+H-H2O;2M+H;M+H-2H2O;M+ACN+H Multiple InChIKey=WVIMUEUQJFPNDK-PEBGCTIMSA-N;NA;NA;NA 429.0618 73.9 4;4;4;4 429.0831_99.1 0 0 0 77849.5 1429118.7 105939.5 0 48963.8 150014.2 0 867773.3 537715.2 127502 0 12270.7 1100609.6 0 57427.4 38123.4 0 36205.3 30715.2 634168.9 0 0 5856.2 92692.5 270533.6 0 0 0 399613.7 42971.3 22802.2 552136.4 35862.4 29636.2 0 81423.4 0 0 16714.9 14705.8 303368.4 0 42660.7 0 0 92384.5 68905.1 0 0 0 0 0 0 0 0 0 0 0 627335.3 451319.9 0 55832.1 545005 0 0 22403.9 10125.9 0 0 125392.3 55429.4 0 0 0 10087.8 0 0 16194.3 0 59083.1 90752.5 981144 0 0 15356.2 0 0 466018 0 0 0 0 803174.1 0 41016.5 50878.3 0 86819.2 0 63690.6 0 0 0 0 59766.4 54858.1 122037.6 0 761623.6 327877.1 0 0 0 0 0 73325 84462.4 0 71837.9 64191.2 96373.5 72571 68068.1 0 1859939.1 0 58607.3 0 0 78026.4 63557.9 92833.4 317501.5 365179.7 0 329085 86009.4 0 81608.4 0 245820.3 0 334547.5 0 82181.9 0 0 91971.2 41682.7 0 0 0 453353.5 46726 0 54255 0 53114.5 66184.9 696285.1 46253 32245.8 73625.8 0 63995.4 388508.9 0 362958.1 33886.4 0 0 49798.9 511549.9 97336.8 22541 0 150084.3 52428.9 96761.9 0 72276.3 79956.2 86756.9 1267148.2 0 1499700.4 0 0 56918.6 26818.9 0 75834.7 0 125639.2 0 0 0 58061.8 0 0 0 2118.8 0 575424.1 176858.1 800862.6 1241436.8 38732.4 0 110224.8 257607.4 0 0 16570.1 0 0 0 0 15916.1 0 0 0 39348.9 729880.4 0 78608.4 0 0 0 3070.1 10845.2 0 1120.9 0 975265.8 0 41788.2 249500.6 0 23380.5 33414.6 65462.5 0 11806.6 429.0831_99.1 C08145 Diethylstilbestrol diphosphate;Fosfestrol;Diethylstilbestrol bisphosphate M+H Unique NA 429.0831 99.1 3 429.0875_105 8701377.9 3646726.1 3646213.2 3547512.4 9643566.9 5245897.6 4359873.6 3334383.3 3761565.3 4220386.5 3822054.8 3918218.5 5349752.3 4256881.4 4042486.7 3847881.9 4628028 4317207.9 3076291.8 4366614.1 4093661.7 4505394.7 4823081.3 4376320 4147429.9 2564069.3 2515602.2 4419310.1 5823127.8 5278670.4 4000580.4 5204765.2 3414404.5 3995232.9 4188739.8 3162489.2 3260273.9 4303985.4 2688719.9 4337154.4 4897122.4 3101540.1 4425957.3 8074756.9 6582841.8 7117264.2 8127585.7 8488971.7 2669120 2517473.8 6478077.7 2417194 0 0 4115776.2 5451642.3 4201673.3 4314325.7 7915512.9 5486924.7 5227469.1 5346720.6 6965459.6 4815028.9 5822501.1 6261271.9 6601933.2 6148774.3 8056646.9 6540460 4160813.6 4577419.2 5003084.4 5875729.8 0 0 5023746.1 6041833.2 4878799.4 5663003.6 5394995.6 7508843.4 8216745.2 4277968.3 5366711.6 4317549 4426520.5 5231823.3 5191246.1 4671922.9 4671449.3 4200304.9 4015630.8 5006604.7 4907532 4272299.4 4448264.3 390239.8 517872.4 1281883.4 1638158.7 1015564.6 1076073.9 2740781.6 6916106.7 4572882.9 6012067.8 4820451.6 6541672.2 6766271.9 7159881.7 5998276.3 5578026.4 6122839.5 6197538.4 5422136.7 4038257.4 3961114.3 3927499.9 4509749.4 4601894.4 3964996.6 4378496.5 1639684.4 4505291.8 5275626.5 7218550.6 5059131.3 3664623.9 5166162.2 4841010.5 4249811.4 5861640.6 4913834.2 6116922.8 2659923.2 3537922.2 0 3830937.2 7289086.1 4871579.3 3479876.9 4856410.3 4459540.9 4997104.1 5740004.8 1958003.8 1652578.5 0 4249382.5 2637033.9 654551.2 3368085.4 3085532.6 6209289.7 1808165.9 5509955.3 4459385.2 5640209.1 7584428 6707975.6 6907495.2 5948047.3 5056618.5 4295130.2 6601943.6 5960138.8 5721995 3036327.8 6187073.6 5598900.1 5219213.4 4807933.2 2455112.5 1018297.1 4914278.2 5485367.1 4952033.7 3787380.2 7257100.8 5588817.7 4962703.3 3494844.9 5823344 5349521.5 5159928.4 5542596.7 4853432.3 6877845.7 6773800.5 5268409.7 5147571 5908861.9 4137983.7 3905109 5245302.2 3004713.3 2230792.9 1299206.9 1854567.8 1435748.6 1946674.4 5275544 5368577 5423700.7 5227768.9 6589171.2 5495969.4 5415922.6 5680968.5 5577523.5 6114156.8 7134678 6679064.2 6006044.2 6507886.1 6021372 5447234.6 5932178.2 4824195.6 6142915.5 6636268 1361772.9 689974.1 7135291.3 5723477.9 5782752.1 5839497.6 5039333.4 5781878.5 5068322.8 5181444.8 4517476.4 5140790.2 2465391.3 5506801.3 4142417.5 4720374.8 4434990.1 6089145.7 5136876.5 4611105.3 4584105 1827998 1594069.5 2168186 4287636.8 429.0875_105 C08145 Diethylstilbestrol diphosphate;Fosfestrol;Diethylstilbestrol bisphosphate M+H Unique NA 429.0875 105 3 429.2403_30.9 23648337.9 133064340.8 463361066.1 578760763.5 54002784.6 31768143.8 28922152.1 25971430.3 25407642.4 24185596.2 22237381.1 23695633.8 15753718.1 18945494.3 19095008.4 20331117.4 19527930.5 22030519.6 19946226.3 19392247.5 19359465.3 18909522.3 18915500.4 17565454.7 20299013.9 558339031.4 596121222.8 77749553.6 37257756.9 24363257.3 24872509.8 25877073.7 20824076.4 23660587.7 22248918.9 19989491 19374936.3 24348675 20940603.8 23873399.6 20622535.8 23997303.1 23151957.3 24442859.5 16142517.3 19058184.8 19753108.7 15411580.3 544104500.6 535987417.8 230034153.1 160859595.3 500738753 584232115.5 62647408.4 25974756.9 24140882.3 17835652.8 20831505.4 20762393.1 15699076.7 17722189.5 20972929.6 18819135.3 18796520.8 18048813.9 16407036.6 17572700.5 17396087.6 19124344.6 14519297.5 17880233 12943770.6 15294590.1 537256197.5 632755193.6 51836246.5 28542907.2 24414164.1 25754583.2 21911073.5 21529231.7 17062669.3 16593216.1 19731930.2 15639294.4 16145144.6 13703798.8 17610454.1 20190025.4 14797269.8 14991459.3 16040957.5 9803143.9 16521858.1 14958266.6 19613183.7 451919072.7 505165015.2 200031549.6 185660367.5 533075711.9 554755472.3 76231139.4 36045189.3 37141723.4 30206323.6 27549984.9 29588612 25277583.5 24775699.1 27906418.6 29355233.6 25012518.6 24923337.7 26234474.1 23067437.5 27481348.6 24134505.3 22646355.1 24078244.4 25349226.8 20258560.1 527588545.8 60974676 28910080.4 18816037.4 25607705.2 26203709.6 26206180.2 23348128.3 22272333 20479596.9 25817742.1 23939032.7 20989106.4 17472833.8 8477188.1 19518543.3 17525255.1 24254879 21658573.7 19450298.7 19277804 23359363.2 17311171.6 586530158.9 686799293 277607893.9 136479512.8 381586210.5 417258621.9 80419772.2 33661220.7 24039118.8 32272481.2 24284421.2 22648407.5 26588425.7 24964651.7 22919522 19735732.7 21315524.5 15273400.1 22404878.8 20671910.7 16227518.7 16356664.9 18799993.3 17793919.5 16502264.8 18118020.5 24912757.1 483067889.1 619553978 67014172.7 37482280.2 27042250.5 25132849.9 25751102.3 26519916.1 22164740.5 18200965.2 24423420.6 21571064.8 25301060.5 26050515.2 21891357.9 17851839.4 19117795.6 19707897.3 18334202.9 13978963 20017069.3 19420335.7 9585828.3 720087240.4 504140692 216315721 180645465.7 570370039.3 497651198.5 67604507.7 40819633.8 27589860.3 23344563.6 25012133 19750050.1 18645002 24953807.7 17807197.9 15219851.1 19915823.2 25592591.9 16468655.9 16732038.6 16590024.5 10495253.2 12189824.2 14452007.3 10537344.6 21124366.2 542533259.4 543331741.9 64893829.8 33009481.6 26281489.1 22262269.3 15919012.8 16061227.6 14481775 29448522.1 20031877 18377257.7 0 16858779.4 10694867.8 10125449.8 13346485.5 12302989.2 12909507.7 16788988.9 17069146.9 484745811.3 494744336.3 210193619.3 35764332.6 429.2403_30.9 C07469;C09038 Irbesartan;Aspidoalbine M+H;M+H Multiple InChIKey=YOSHYTLCDANDAN-UHFFFAOYSA-N;NA 429.2403 30.9 2;2 429.3584_25.9 0 0 0 0 0 900408.8 974476.3 0 0 2097050.5 0 1579959.2 1964074 1274117 1248977.4 1955434.1 0 1115280 0 1429595.9 0 0 1042954.7 0 0 0 0 0 1195262.2 0 0 0 0 0 0 0 0 0 0 0 1081701.2 2220053.9 1520812.6 1516390.9 2166351.7 2434391.1 2610898.6 2529671.8 0 0 0 0 0 0 0 1447358.7 0 1459814.9 398317.3 0 0 0 1549583.9 1451635.1 0 0 1786178.4 0 0 0 0 0 1417967.4 0 0 0 0 2140917.8 2344250.4 0 0 0 1365121.9 1969894.7 0 0 0 0 1704441.5 0 0 0 0 0 1570395.7 0 0 0 0 0 0 0 0 0 0 0 1637126.1 0 1557964.4 0 0 0 0 2070465.2 0 0 0 0 0 0 2240009.7 0 1105740.6 0 0 0 0 0 2834968.1 0 0 0 0 837578.5 1843833.1 2625004.8 1288482.3 0 0 0 1564996.5 0 0 0 0 0 0 0 0 0 0 0 2327837.4 0 0 0 2156409.3 1936203.2 0 1854671.5 1056627.9 1227756.9 0 1789686.7 0 1693488.9 0 1435924.1 0 0 2777240.8 0 0 0 0 1064920.4 0 984674.3 1363591.1 0 0 675616.1 1377001.5 1015682.1 0 2170801.9 0 0 0 1566750.8 2012809.2 1872240.8 0 1299185.3 0 0 0 0 0 0 0 0 0 0 1029687.7 0 0 1005288.1 0 0 0 0 1465357.5 0 1525387.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2351379.7 0 0 1697088.5 0 0 0 0 0 0 1194788.4 0 1515231.1 0 0 0 0 429.3584_25.9 - - - - - 429.3584 25.9 4 429.3728_27.1 39341717.8 57814843.1 66336816.7 63595879.1 41483019.1 42267850.3 50009101.4 57445067.4 82034718.3 67480892.7 290380730.4 54556546.5 38573612.2 43685291.2 60986479 34313297.9 47833807.6 50753230.8 143544979.6 73383184.5 71750012.6 90290045.3 49699059.2 110730281.2 60758271.8 70741816.2 69306839.4 223884018.9 72883693.7 304723886.9 63866207.7 60191667.2 180540537.3 74513178.9 86002509.7 154121364.8 138769007.7 56883501.3 48861012.5 67889948.6 57849666.2 67941146.3 91406313.9 65969192.1 74298914.2 60436553.5 57381934.4 56385415.3 71270056.6 72250586.9 94175616.2 74872227.3 48996109.7 48610717.6 37682060.9 44469928.2 35008506.5 33499616 34249314.3 43930216.6 50090988.9 104784971.6 54226546.2 46734952 58425791.8 125869045.9 47305727.8 62141897.1 60758709.8 73877075.4 144754208.8 214018137.3 43851694.1 77777624.1 99755931.4 83586199.2 18641881.9 47693195.9 65309943.5 76993224.4 172365843.4 51156610.7 84273166.3 43059885.8 64000500.6 55835607.7 68751784.2 49778216.1 61347039.4 203853592.7 83893518.1 158713178.7 301284434.1 64211250.3 40989323 88222178.5 136214078.1 77460872.8 66588037.2 96939515.9 67912260.6 53011084.6 56286026.9 37044688.3 52831013 48765579.5 54872669.1 46894042.5 56307644.9 65491926.7 50316060.1 53689817 67607311.7 54214531.5 232833631 46070568.3 186660757.9 224332925.6 70450497.9 47622249.5 46130240.7 325201654.4 67938573.8 62173450.5 120068187.9 109692421.8 57790258.9 67705866.4 147883013.8 57226382.6 65671389.8 142911902.4 113750371.3 73296120.3 74487157.1 76121879.3 57380956.9 2987511.4 49064971.3 74509534.3 63359588 72533421.1 57938552.4 63112735.5 97259629.9 100806403.6 95192262.3 91803218.2 94001129.1 74983798.5 22921490.6 51362870.4 71798955.3 91010742.8 39783843.9 19931107.2 21519676.4 43405856.7 247814422.2 71797830.2 51468586.5 36965699.9 100662708.4 61477488.3 161586762.5 131506575.2 44443757.5 55610114.9 293259423 38991726.7 70339337.9 56030691.3 48098641.4 56006932.2 78668543 116201011.9 160518808.3 62259836.7 79444068.3 60559630.3 101006029.9 79056184.9 39306026.7 69096301.5 112984606.8 41761198.8 105186279.9 75038193.8 53939030.9 48425982 44725835.7 40259510.3 70316616.4 66019622.3 87864323.3 73710296.1 200258990.1 160596799.2 97026953.7 74814326.3 61578544.4 64828323.2 53388764 60317396.8 57712952.9 60505874.9 54077548.8 78301588.1 56262854.7 135750533.5 73441438.5 75314047.9 68299516.3 60872974.9 67358148.6 64543073.1 85723326.8 70480781 65624577 65708366 88615877.8 57420766.5 69275732.7 67596291.1 64687607.4 55099256.5 184148128.4 61988077.7 72654327.2 84174139.5 71779780.1 426762903.6 73637625.9 77416313.8 25983594.6 74784021.1 53565443.3 87949828.3 186566678.7 111902413.8 58979480.3 83452551.2 67512558.7 68500293.7 70052708.3 81351196.3 67354360.4 429.3728_27.1 C03910;C11509 (24R24(1)R)-Fucosterol epoxide;(24R28R)-Fucosterol epoxide;(3beta24R28R)-2428-Epoxystigmast-5-en-3-ol;(24R24R)-Fucosterol epoxide;3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde M+H;M+H Multiple NA;NA 429.3728 27.1 3;3 429.8363_124.3 0 0 0 0 0 4136295.4 0 0 0 2328252.2 1795904 0 1825933.9 4267860.4 1443448.8 3452355.4 2797243.3 4502721.3 2115175.3 1510921.4 462712.7 3471584.5 3618155.3 2315758.7 4682210.4 0 0 1863829.1 3436864.8 5726468.3 967768.4 4864868.8 1341383.6 0 6511150.9 1392868.7 2000313.3 799593.6 0 1507399 0 3711332.2 3519258.9 2447597.5 0 1312930.3 1015515.9 2591537.9 0 0 0 0 0 0 949761.5 3779545.1 2177979.8 0 5801280.9 3126407.7 0 2862748.8 3657922.6 1761110.9 0 2851428.8 4905355.2 0 4397607.4 0 1460069.1 1609281.1 1601767.3 1281545.1 0 0 2193238.1 0 0 0 0 0 1326180 2008511.6 3178158.3 1298718.3 1919357.7 1115320.9 866312.3 2522363.1 4902877.4 1037615 3901448.8 5117261.8 0 768127 0 0 0 0 0 0 0 0 4588043.3 0 0 0 6989505.9 0 4658178.5 0 1624926.7 0 3615867.2 1939752.1 2436762.3 2604829.6 0 1094565.1 914609.4 0 2709367.4 0 0 2106892 0 1546561.8 1314683.3 0 1523745.1 0 0 0 0 1984203.4 2388779.5 0 1746331.5 1398452.9 2828977.8 1352502.7 2663543 2291615.5 1544018.7 4057377.1 0 0 0 4001744.5 0 0 3607871.2 0 3534897 5415665.3 2673159.8 0 2033894.8 2811205.6 1946005.7 3963884.5 3069248.8 1861068.1 5331458 2196843.8 3923205 1002963.7 0 3680432.1 0 1766534.4 0 0 0 0 0 0 0 0 0 0 0 0 0 486677.1 0 0 0 3353159.1 1318776.3 0 0 0 0 2807696.3 0 0 0 0 0 0 0 5572454.8 0 0 4762814.7 2197225.5 0 0 0 0 4374111.6 0 0 3143284.9 1851534.3 0 1583956 0 629311 2729521.6 0 0 0 0 0 1689821 0 1466423.5 1655522.6 0 0 0 0 912167.1 0 0 1614171.9 3759694.7 1097431 5427230.3 0 0 0 0 0 429.8363_124.3 - - - - - 429.8363 124.3 4 429.8613_53.8 0 1689969.7 0 0 2380949.7 0 0 411318.8 0 0 0 0 0 0 752567.5 3477648.4 2846814 1661869.4 3457602.5 0 0 0 0 3177418.4 0 0 0 0 7793415 382014.1 2233167.8 1075674.4 0 0 0 0 0 0 0 0 0 0 0 2962170.8 3605845.3 1328834.3 775283.9 0 0 0 0 0 0 0 0 0 1398915.5 0 0 1673279.2 1416312.8 2082018.6 3060143.7 0 1653831.9 0 0 0 880849 702105.5 2885797.4 0 7953587.8 1566896 0 0 0 0 0 3617845.9 0 4327429.2 0 798321 0 836070.7 0 0 5165820.8 0 1206731.7 0 0 0 1189995.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2637671.4 775850.8 5054148.1 279751.7 0 0 1417975.9 0 0 0 0 0 0 992380.3 0 0 0 0 5251103.5 0 3213124.3 0 0 3011319.2 0 824040 0 724187.8 0 0 0 3723067.8 1823026.3 0 0 0 0 0 0 0 0 0 0 0 2569904.9 0 0 0 0 0 1315034 0 0 0 0 3706762.9 0 0 0 0 0 0 0 0 0 0 0 1265469.4 0 902122 0 0 0 0 0 8095091.2 0 0 0 1316217.5 1244207.7 1287621.1 0 0 1552517.8 1680832 0 0 0 3504955.6 0 0 0 0 0 0 1374590 1509186.4 1181204.1 0 1179223.3 0 0 0 3831766 0 0 0 0 0 0 0 0 0 0 1163882 4370482.7 0 695265 6868918.2 0 0 0 0 0 0 0 0 3669252.3 0 1307870.4 926724.6 0 0 0 0 0 0 429.8613_53.8 - - - - - 429.8613 53.8 4 430.0012_62.1 4042049.5 7109973.6 3175619.6 3599100.4 2742155.2 3313884.7 2266873.3 3218345.4 4650696.8 6413121.9 2146293.9 1861897.6 4009808.4 3262643.5 3114942.6 2286425 3435654 3163132 3941986.8 5501446.1 4029825.3 2266300 2828362.9 2994654.2 4294354.1 3469778.4 2807361.4 3158324.5 3999688.8 1192771.4 4809061.9 3443098 4450048.8 1874017.9 5653546.4 3609952.5 3328866.9 4246398.4 3044116.6 4235877.5 3132646.4 2349136.6 2327763.4 3501049.8 3614784.1 3258791.8 5532389.6 4525847 2821419.8 2817454.7 6471676.4 7284375.9 1055600.5 4801022.8 3245265.5 2503809 2691898.8 4402169.8 1869945.4 3445817.7 3232929.8 2158860.6 3279842.2 1972157.4 2105860.4 4645920.5 4050101.8 3076207.8 3401551.2 5060821.6 4878067.6 3460262.9 3260854.1 3713256.8 3511181.3 2598261.3 2750804.1 2491666.9 4435772.9 4349283.8 3929495.2 3550722.9 7130585.9 2835481.9 2997371.4 5084383.2 4197855.3 3368774.1 4809479.9 3399175.4 3270651.9 2572724.1 4727754.5 2380474.9 2691397.8 3797157.6 5509007.3 2778763.4 2656879.8 5076625.4 5372667.7 3017366.6 2639223 3297283.8 4333868.7 2760995.1 2903094.2 5835188.6 2943573 3919230.5 3383111.4 2874192.9 3986049.1 3208188.7 4361726.6 4474191.2 3229619.5 1180665.5 3126117.6 3847226.2 3409224.9 3014612.2 4093883.6 2531880 4607457.8 4920940.3 7813243.5 3238783.4 2194172.5 3391495.9 3004926.7 3907730.1 5616889.9 3459520.9 4334701 1956070.6 2599279.1 0 2772471.5 2444526.6 3198745.5 5731519.9 2803492.9 2444933.9 3939285.4 4122929.1 4276580.8 4299120.5 6428768 6905841.5 4330324.2 0 2242772.4 2370403.2 3496821.2 2105552.9 2971805.2 2398962.3 4075187.3 3711879 3170531.6 5045590.1 2871379 2955142.1 3426239.2 5247170.8 3453432.9 5213778.8 2653640 2243641.6 2999561.8 2521258.7 2711706.9 3373404.6 1005669.1 2633174.8 3721354.7 4260758 3322234.8 4910548.7 4510605.1 2671927.9 2605083.3 3755854.1 5296023.1 5898224.2 3317765.3 3846826.6 2977843 5271960.1 3763953.1 3241647.5 3782591.5 7263182.4 4419587.4 2947537 3408169.4 2763796.6 4077587.9 4245207.2 2967011.7 2967719.1 4061653.2 0 3313608.2 3351369.1 2651393.6 2346582.6 3692812.3 4314922.6 4991531.3 2775197.7 5381232.2 4364766.5 5500682.7 3481353 3797583 2570688.3 4003651 3272628.6 4122372.1 4711455.9 3282569.4 2738030.3 4116699.9 5144341.7 1637908.8 2416519.5 2747399.3 4978671.5 2900720.5 9338220.3 3263869.8 3082377.4 0 4233096.2 3473749.3 3383604.4 2986443.5 3777228.9 3284534.6 2906550.8 3499825.4 2789005.7 2358921.2 2999689.3 2925741.8 430.0012_62.1 - - - - - 430.0012 62.1 4 430.2437_29.1 5661812 35509913.7 143075800 162998998.5 14152764.5 7416146.9 6663312.8 5726679.2 5361560.1 4027189.8 5021611.5 4368714 6214341.3 4718945.1 4853996.2 4499905.4 4233863 5134755.1 4290283.7 4557114.3 3462825.1 3234031 3584672.1 5670671.4 3755430.1 160348538.7 172402303.8 19106223.6 7994707.5 6171177.6 6132958.6 5973350.6 5009773.4 4935957.4 3673745.3 5310695.7 5407011.5 5224234.7 5562841 2860962.7 3495315.9 5160350.9 3614668.5 3694745.5 2553931.8 6098801.6 3070495.8 3706611.6 130968542.6 166639756.3 63351035.4 52062924.7 155895864.4 162202787.4 17987057 7177049.6 6397576.4 5778515.4 4320509.7 5127916.5 2744048.6 4294931.9 3074181.5 2172577.4 4606486.4 976969 2475522.7 3462251.2 1645322.9 1486622.7 2838180.1 2653487.5 2437381.4 1722340.3 154793504.5 163547992.2 14678185.2 6947975.8 6774873.2 4888838 3999808.2 3556720 548507.9 3603616.6 3198354.8 3151227.3 2499729.1 2319779.1 2093200.2 2746560.7 2115009.2 1698110.3 3859879.3 1409287.9 1456247.3 2048509.3 1650346.8 136829220.5 144215731.9 59982847.9 45412628 155370831 169135378 22197294 13897318.3 8955177.3 8777610.8 7062396.2 6589686.3 6131300.6 9288337.1 7832893.8 7415550.4 7565007.2 4949652.6 5194490.6 4674684.6 4526023.4 4871389.7 4876606.5 5414273.3 4824766.3 4363730.1 161810487.6 18744102.3 6542327.2 2905620.8 7127391.2 5748100.5 6208670.8 5765220.3 5030569.8 2769914.4 5291721.9 5157421.5 4405629.3 6295521.9 2941558 4825568.5 3510369.2 3646377.9 3906189.6 3366758 3783528.6 3933998.4 2830748 153915935.3 194862856 41528680.9 49648001.5 117562332.6 138029087.7 27336658.1 8481429.4 7390278.8 8258272.9 5295349.2 5387605.3 3805380.4 3238142 3094706.5 3064095.6 2391913.6 3413456.1 2488240.9 1634163.2 2673661.4 2546719.5 2991863.8 694893.4 3767851.4 4347588.2 2408972.6 129311142.8 178002729.4 21687569.7 9631183.1 7237486.3 4708359.2 5984507.3 4083795.3 6918591.2 4389222.3 3986435.3 3793606.8 6285898.7 4356100.8 7180424 2682028.5 3557426.6 2576719.7 5437410.3 2328023.5 4324189.7 1517873.7 1910097.2 195434361 138374492.3 57885906.9 42500904.2 153670240.4 154901992.7 26745521.8 12856355.3 7330336.8 2670607.4 6615603.3 5307760.2 3276341.4 6835947 2931493.3 1725341 3724578.9 4615102 3183830 3203736.2 3876293.7 1471431.8 2996255 1672327.4 1651861.3 3578382.9 158072984.1 163103160.6 17956512.3 8362810.4 7571209.4 7163876.2 2602260.5 6933847.4 2644639.9 8861462.6 408536.5 3106759.6 0 2763409.5 1611100.5 415682.3 0 3043344.9 2156576.1 2176794.9 923254.4 135836974.7 140388344.2 47823676.2 9735882.7 430.2437_29.1 C07469;C09038 Irbesartan;Aspidoalbine M_[+2];M_[+2] Multiple InChIKey=YOSHYTLCDANDAN-UHFFFAOYSA-N;NA 430.2437 29.1 2;2 430.2952_23.5 0 0 0 0 0 0 5878843.4 0 0 632484.6 0 1772576.5 0 0 0 1868872.9 0 0 1666634.2 0 2745386.3 0 0 0 461692.2 0 0 0 0 0 0 0 0 0 0 0 0 212711.2 762906 0 0 0 0 0 0 0 259824.9 0 0 0 2551624.4 0 0 0 0 0 0 0 12810.8 1622282.2 0 0 0 397319.9 0 0 0 3825852.3 0 0 0 0 0 0 927303.4 4909249.3 0 1163940.1 0 0 0 0 0 343517.9 0 0 0 0 2592281.6 0 895884.5 0 1972799.6 0 2221962.3 0 0 1383360.8 836656.3 706744.3 0 0 0 2164451.1 0 0 0 0 336861.9 0 0 3625604.2 1222392.4 0 0 0 2592131 0 3640838.4 0 0 0 0 0 1519296.4 0 0 1560398.1 1870194.1 0 804085.9 0 0 0 4594332.2 0 126588.9 0 0 2175006.9 0 0 0 0 0 434810.3 2592412.7 2631350.5 0 0 0 600414.2 12176737.6 1046668.1 0 0 0 990296.4 0 1195032.1 1334737.8 0 0 0 2644926.7 0 0 0 0 0 0 612382.6 2275741.5 0 787635.5 737774.8 0 0 0 0 0 0 0 0 0 0 0 970993.9 0 1971661.5 0 0 4549591 1277068.7 0 1430711.7 923040.9 4677012 1195808.5 0 3455135.2 6405096.8 0 0 0 1000481.6 5410560.4 2388081.9 2949674.7 0 0 0 0 0 0 0 5361266.9 0 0 0 0 0 994464.7 0 813836.6 418746.5 0 0 0 0 544792.5 0 1769958 0 0 0 2659827.7 0 0 0 0 0 0 0 176806.2 0 1282314.1 430.2952_23.5 - - - - - 430.2952 23.5 4 430.3312_26.1 0 0 0 0 0 6636775.5 3310276.6 0 0 2769843.9 0 1151991 0 0 0 0 0 0 2867767.9 1750428.2 0 2424232.3 3220959 0 2243384.7 0 0 2881273.8 2625154.2 1423378.2 0 1627298.4 3620598.2 1308485.7 0 3497278.7 0 1496737.8 0 0 712670.5 2046637.9 0 0 2751261.8 8577491.4 1792583.5 0 0 0 0 0 0 0 974847.3 2914036.7 0 0 2002986.7 0 488106 2665824.2 0 1378619.5 0 4269100.8 1561151.6 2116521.3 3010177.3 0 2242410.2 0 5200716.8 8086725.3 0 0 0 4724329.8 0 3873612.7 0 3290758.4 0 1080623.1 0 2177533.3 0 0 568368.9 0 2158851.9 0 0 5182640.4 2528837.7 2177520.5 1368526.9 0 0 0 0 0 0 2108591 0 0 0 1160111.7 0 1044481.8 758456.3 0 1422704.8 3072504 0 0 4037953.2 2501995.1 2184398.6 3211904.3 3427714.8 1730173.1 6705788.3 0 0 0 5357709.6 3846392 0 1940452.6 0 0 2952774.2 2607618.1 0 0 0 0 2934687 0 0 0 1403918.2 0 0 0 0 0 0 0 0 0 1162175.8 0 0 0 0 0 0 1766488.3 6523819.8 3911217.9 0 0 0 3862661.6 1767919.4 1356774 0 0 0 2447135.6 6118773.4 0 0 658720.1 0 2762209.9 0 0 0 0 1503078.8 0 0 1687006.7 2176920.2 0 0 0 2929590 0 3947663.3 0 1423830.3 1579063.9 0 0 0 0 0 0 0 918656.9 2110407.7 0 0 2594251.9 4765595 0 0 0 1908581.3 0 3696973.2 0 6284946.2 0 0 3156903 0 2320182.7 0 0 0 5118489.8 0 2617989 1693349.3 0 0 1604073.4 0 1752158.8 0 0 1834073.4 6648778.6 0 2523815.4 534521.6 4924167.8 0 0 0 0 0 430.3312_26.1 C10808 Imperialine;Cevan-6-one 320-dihydroxy- (3-beta5-alpha17-beta)-;Kashmirine;Peiminine M+H Unique NA 430.3312 26.1 3 430.382_25.4 18147187.6 23906190.6 15694555.2 12339785.1 24984288.2 25138043.5 21597874.2 27970959.7 41265088.2 30963111.1 83782186.5 30593807.4 22820401.6 34158948.9 35894728 25000474.5 29395309.1 31100556.4 42660177.7 46483451.6 33558906.6 43237269.2 26235378.5 37873646.4 42844598.9 14462817.9 10735663.8 73689462.8 41296666.7 87805028.2 37215426.1 29979059.8 54954396 29004682.6 29126862.1 47707532.4 45611730.1 28094896.6 22279104.9 25047374.4 30168570.2 31431157.8 40530743.6 34445208.4 31930771.5 29222111 31252449.9 27583400.3 13674060.9 11644143.8 21210653 23410737 14702535.8 11971432.6 18267965.5 29365661.4 28292555.8 28419758.9 22201498.7 18876060.7 26106430.1 37956814 35123653.2 27642580.2 24290358.9 43372869.3 28248541.4 27365736.4 30716872.6 40908394.5 45331787 72736295.9 25117768.7 37290550.3 25119481.5 16864486.8 24426169.5 23496941 31753478.1 34569927.3 51703802.4 27306812.8 32569486.6 24908510.4 30575435.6 28854844.8 28765393.8 25189135.7 25227406.7 62980581.4 26864376.7 50964492.3 92062966.1 27762449.9 24327616.1 36798911.5 48389272.9 16908753.4 16358953.5 28889437.1 22516108.3 15394990.7 16648130.9 18496133.4 23973540.2 22024219.7 29898223.6 21766812.3 27303882.1 26064388.7 22882981.7 24489617.1 26812747.7 24539697.2 73118638.4 22162826.4 60601463.5 65474043.9 26815152.2 25691530.9 19242269.3 92828047.6 27591015.9 18319366.6 40390467.4 41552702.8 23497522.3 41910280.7 48376048.6 29690459.6 43627350.1 39446432.1 38221631.4 28261421.9 67094338 29275210.4 31541837.1 10114508.7 24098637.2 30833199 30225591.2 30740355.8 27017507.4 28127617.4 39378560.4 38910778.3 27978954.5 23225365.6 26181234.5 18765701.9 5107117.5 13113229.5 28513578.3 30594147.1 15273235.2 20047334.7 22832214.2 24863321.5 79175129.7 38031011.6 20182633.9 21451306.2 36050392.6 34565631.2 50513956.1 40251333.6 25266871.5 30072878.7 89137951.4 29893316.3 30918947 25104722.2 17429915.7 12863955.3 14177256 35899264.1 51010503.3 33097725.1 36387032.4 40032789.5 35587613.3 28631804.8 25368458.1 34405668.7 38290419.9 20203697.1 33789607.5 33482903.6 25414175.6 27156897.1 18257984 28968034.8 33395151.3 42426560.4 30571550.8 37314609.6 55428815.1 41225415.4 45451393.4 28703235.3 19939957.4 19571325.3 24456176.1 28814825.6 26818542.6 27942595.2 36862636.2 31224074.6 23990739.1 46087520 38474958.7 33756131.4 29465701.4 32774188.1 32293978.5 25136243.9 30974349.1 28278661.3 33713283.5 27548286.4 34820937.1 31003774.4 20495734.6 21138105.1 26681081.2 22006695.7 56644689.3 28236760 34924268.3 32211055.6 33400223.5 127753128.7 33994586.1 36358821.4 15511029.2 29677426.1 25397410.4 29458125.1 59952830.6 40328973.1 27185753.4 36597261.1 27479681.7 21911648.7 23343744.3 27266284.8 33005263.1 430.382_25.4 - - - - - 430.382 25.4 4 430.389_22.8 14464394.8 8575512.5 5855239.8 7845922.4 6542379.5 3657652.3 6769643.6 19255617.2 13828244 2283880.3 8281044 3868827 15444224.4 6027389.3 23067330.4 5011040.4 13339474.6 9850223.7 6275632.2 21992041.5 8862005.1 6273444.3 3201760.8 7001963.5 13202713.6 4535095.8 1649932.6 27672905.8 13735441.7 12042870.9 13644265.8 8522507.4 7093990.7 15089088.1 7156631.6 4870142.7 8425903 5131596.4 2752404.6 3047526.8 3175734.4 14142587.8 3156097.5 3331897.5 11590731.7 8771909 2252965.8 2710453.9 0 0 0 7906343.6 2449010.4 6080211.2 7895487.3 13928338.2 12363930 7829063 6310835.9 6609283.8 7778557.9 16745703.8 8140686.7 12348463.2 6781922 0 17345841.8 5906856.7 6806861.5 11235841.7 4963970.1 11386286.5 3692614.6 7471085.7 4383705.9 7108926 12319007.9 9220003.8 0 9983043.4 5300453.8 8138854 13231443 6053204.9 3193495.8 2136659.6 2744741.4 2601990.6 6938102.3 3356681.9 4637809.5 4553753.9 0 19741935.3 4405805.8 3827821.4 8313038.3 0 144918.8 4299820.8 6206584.7 0 4220678.6 5887179.7 5792410.7 4397842.1 7276489.8 5156883.2 5432492.8 4709203.8 4456217.2 0 4569697.9 6318085.3 9212164.9 4336215 10553502.1 4590475.2 4720193.3 4614577.1 5112984.4 5155694.3 4451947.6 4311510.1 4915894.1 13886137.6 13761990.2 16130893.8 5861753.4 4462504.9 19557170.8 4233572.9 0 7009312.7 40155997.1 10192075.8 6773987.2 7669847.6 5987265.5 3780497.5 6023099.6 5254033.4 5611422.2 4716457 6572822.5 10585149.5 7641657.2 8811204.9 4977846.3 3398933.9 3060588.7 1766388.9 12831992 4574281.7 13558593.5 11577702.9 11272292.9 4799209.7 0 5768767.8 5832591.3 4147415.2 10055607 13502243.8 2957786.3 9765582 5037355.9 4980452.3 0 20475829.4 3908992.2 2785640.8 3226489.8 2330102.1 0 6863336.5 7501375.6 3836557.2 0 13503144.8 10221552 0 4540305.8 4749591.5 4340325.7 6357802.6 5265373.1 0 4002568.3 0 4170300.5 10467892.7 3987404.9 14463748.2 8791760.3 4944222.7 9758176.1 0 25204814.1 11802374.2 3373785.9 2337712.6 4498072.2 18247839.9 9032852.1 5236810.7 30715705.5 5505177.5 5168225.1 3762375 0 0 6980496.9 6534407.6 10300990.4 0 4597243.3 4744850.4 9556851.2 5486880.6 5387370 15000466.3 3444144.3 0 4973126.3 4897211 0 3820226.9 6947160 5554539.2 0 0 9459320.4 7453483.4 10909822.5 6292333.7 7936868.2 6663959.1 0 5416298.2 6940743 8008665.4 5148440.4 4275988.1 4975519.2 5654298.2 0 430.389_22.8 C18371 Stearyltrimethylammonium chloride;1-Octadecanaminium NNN-trimethyl- chloride M+2ACN+H Unique NA 430.389 22.8 4 430.6948_55.9 225042974.2 141763194.8 172924972.7 173162943.3 228524745.3 259543185.5 268035097.6 242818577.7 259827316.6 241829155.3 280016038.6 247346270.4 248048367.8 245870455.3 259369167.6 249343971.8 238715035.1 249724192.2 265730764.9 252489691.5 256573352.1 256118237.9 246971088.3 281190536.2 265810868.4 184344292.3 176804086.2 222766102.1 281938137.4 289889977.1 252169585.6 259365479.1 264408110 237096314.1 308791775.4 248278038.5 259763870.2 266053660.8 251941150.6 247304751.2 282755046.1 248762903.7 261241673.8 234132800.4 240065325.2 283377941.4 245279238.8 224801139.2 174828973.1 168975226.4 142963845.1 159613194.4 216918474.3 215047185.4 248679875.2 265114849.3 238383682.2 243579519.9 275530727.3 256357109.2 272478271.5 294182455.3 269240736.9 245987514.3 273691540.8 312588114.6 254838873.6 240846683.2 279770408.1 283243170.3 254989278.6 236430140.9 233448276.3 270118345.8 204397866.4 207451451.7 257551238.1 269478290.8 248638388 271732015.2 254695391.2 282616598.6 351475665.9 239250888.4 249359738.2 229858504.5 233830720.3 245758256.4 249234064.8 215126123.3 279096259.8 235279136.1 198056324.4 265017769.4 237634729.2 240064050.3 232921062.8 161396101.2 165478077 157429192.5 156822278.3 181733445.6 180478325.9 264233950.2 251127892.3 242766033 264930949.1 231078151.3 252749750.4 282707583.8 272584852.5 254229983.9 266007065.2 247229053.2 275977666.1 224219449.6 255246143.7 230132666.4 237511159.6 233929909.9 226930009.6 271341284.8 239095068.5 181532687.4 260186954.3 234519296.9 419855027.2 234179310.8 233952525.6 236732402 234133352.2 235430232.4 274608000.5 256247571.6 231414584.5 248431140.6 239276718 0 240151319.2 239707981.2 246961012.2 243844490.1 236408335.7 223637291.4 268028338.2 313572666.5 247960943.8 253083038.6 219178970.1 159709334.6 241426647.7 120738804.2 229511348.5 237049391.7 248516458.1 260161563.3 235890812.7 228129067.5 205880112.2 269365589.7 247437016.5 240705042.2 249503759.8 251861253.7 285596659.2 325312944.6 247089790.1 249171804 266184859.8 257201723.9 252469299.7 268173805.9 261746621.8 134504747.8 144348616.5 260965016.8 264989585.9 272789923.2 254461056.8 271029550.3 275044967.4 248193552.9 233630246.2 252975079.2 238273721.2 242113873.4 260537958.4 229163834.3 252897759.3 242935252.7 232556493.8 238573309.1 222799740.4 239175747 253359187.9 254756354 262990438.5 253421760.7 161061435 171321494.2 198156186.1 191708980 259336127.2 279677738.3 270710526.3 273494887.3 275420602.8 279104293.2 264471217.2 257982570.7 270901786.7 274089930.4 258190028.8 272360772.7 261499806.1 277594472.3 261744152.7 262316292.4 239552731 265196490.8 256343910.2 267644866.7 208747025.3 202582982 259247983.4 257164350.1 86065271.9 257177950.7 237943053 254467709.5 248887341.2 210122658 240684425.5 234595027.6 0 239406478.9 238572121 257737523.7 254048746.4 251254762.1 248127843.6 250808574.3 236257334.4 183433804.5 176064121.9 162531676.4 243614937.4 430.6948_55.9 - - - - - 430.6948 55.9 4 430.8701_57.9 0 22259124 10968963.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7419607.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7523478.9 0 11744957.7 19201851.3 22999539 16325407.5 0 0 0 2047260.8 0 0 0 0 0 0 0 0 1307891.3 0 1235917.6 0 0 0 0 0 13437147.4 11815403.7 0 0 0 0 0 0 0 0 0 0 0 0 0 1742101.7 0 0 8254556.6 0 0 3357987.5 0 13174452.2 13036445.5 24917722.9 17315690 16154479.1 11184006.3 0 0 0 0 0 1536347.3 0 0 0 0 0 0 2047112.7 0 0 2460362 0 0 0 0 12188806.5 0 0 0 0 0 0 0 0 5159158.3 0 0 0 0 0 0 2101770 0 0 0 0 4368245.7 0 16981138.2 15216986.5 27900260.1 22546016 17524125.4 10169195.7 0 0 0 0 3510610.1 0 0 0 0 2573752.6 0 0 0 0 0 2303624.1 0 0 0 0 0 14505301 14233050.6 0 3207159 0 0 2842997.5 2368931.2 0 3751059.7 0 0 0 0 0 0 0 0 0 0 0 0 0 17995081.9 18337535.6 25077337.1 25048644.9 16042749.3 14320410.2 1859623.4 5477100.2 0 0 2789656.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13327650.1 14138348.8 0 0 0 0 0 0 2076128.5 0 0 0 0 0 2667026.3 0 0 0 0 0 0 14962344.1 9142392.6 26902521.1 0 430.8701_57.9 - - - - - 430.8701 57.9 4 430.907_65.3 3131955.8 0 0 9930586.9 3385787.7 2386607.3 3239257.3 2611201.3 0 2560652.8 0 1769898.9 0 2188539.8 3146154.9 2258478.9 2465424.4 2490238.5 2265435.2 2771841.8 2556989.2 3076407.1 2769585.4 2764669.5 1756163.8 0 9127867.5 4011550.1 3208228.1 1596016.3 3202953 0 0 1807898.2 2013490.9 2281007.9 2386420.3 1930634.9 2496430.7 2014979.4 1911693.2 0 2074400.1 0 1937078.4 2164152.1 1630574.3 0 0 8905713.7 15738472.5 0 0 0 0 4590863.1 1665696.1 4366378.1 3798955.4 5004781.4 546247.3 1908004.1 2287256.3 0 8048228.7 247067.5 0 3123606.6 1119038.1 6440898.4 0 3612768.3 1794630.8 0 0 0 2490552.1 0 3494101 0 3584751.3 0 3998859.3 0 1027262.2 4474549.8 1135430.3 0 1244083.1 0 3022009.8 0 0 0 0 0 4093105.5 0 0 0 0 0 0 6830489.5 3755388.6 2295247.6 9029615.1 2760816.1 0 673163.6 0 1434892.3 2632350.1 1522779.8 240359 0 0 748064.8 0 1306583.1 451483.5 0 484955.2 0 2993553.3 3092120.1 0 4413949.4 2180412.9 5033187.6 0 2911682.6 0 7014364.6 0 3228910 1409379.1 0 0 3781262.9 3494700 3289568.2 2674115.9 6090998 5942150.7 2215017 0 0 0 0 0 0 4424456.7 0 3319389.7 2109381.3 0 0 0 2486789.1 3879885.7 12051389.4 2703424.9 0 0 8452958.1 0 0 3308362.8 0 3389139.3 0 5218322.2 0 0 3285159.8 0 0 3190816.1 0 0 1287425.5 0 3718533.3 2832429.2 0 1390696.9 2076693.8 1734332 4332701.7 2734704.8 338394.1 1311832.4 1070371.6 1038805.8 412837.2 0 0 0 0 0 0 3488549.6 0 0 801045.4 2576934.6 1921349.3 0 0 9950889.9 1999362.8 2542827.2 1266161.6 2996500.2 0 1130762.5 0 1676957.7 5061983.9 3629739.7 0 0 0 0 4685799.1 843053.7 5646427.7 1416742 0 0 10483648.9 3806202.9 1196840 0 3685325.2 0 0 0 2240050.4 590856.6 2009850.9 4574436.5 0 0 0 6184404.1 430.907_65.3 - - - - - 430.907 65.3 4 430.914_65.7 886152687.7 801149685.8 891981204.2 880359285.7 788246255.9 727889076.5 818975198.7 913676558.5 880291819.3 869390539.1 906748616.5 938104812.3 854724879.6 876925455 911935288.7 779144902.4 767800831 801286346.5 945814567.4 888725109.4 956398618.9 862396209.3 706275575.7 843695844.9 828433652 899040680.5 876220271.4 866724094.2 930455931.8 732066481.9 890933882.3 709733278.5 912766798.6 862883958.3 903759895.1 902475093.1 881007972.9 879343977.5 914460940.9 902094393.1 927022910 832283413.8 854340827.1 834213793.5 996039937.2 958766781.1 924818150.5 841761115.1 880190092.6 901286685.2 877568159.5 860605857.2 977075229.7 977154698.2 933328715.1 784313256.6 920822319.7 948978572.4 773535752.7 854436522.6 856256514.4 801539935.1 872336730.9 886109691.6 851139303.5 946802607.3 737541680.2 865060543 892305277.2 945036596.9 818157214.5 847487824.7 847518591.5 922721781.6 916882218.5 903022822.6 886525364.2 943880268.4 861752635.3 924733908.6 891822778.7 949473156.9 991074443.5 856106050.4 844873006.4 806377079.9 880931125.2 880091144.4 878144024.8 817922281.2 806478178.8 828152525.3 831148322.3 738682883.1 844357201.4 868701068.8 922646791.6 835623103.2 813475884.3 815398080.8 826295253.2 850849659.6 822024355.2 881288319.7 876988781.1 889964273.7 917988512.5 928229684.3 801662186 879460614.3 888320316.5 902213018.2 944392141.3 858522395.2 864242893 885967297 907605690 886621000.9 890668576.1 857228737.1 810974996.4 929788069.5 837841549 870043239.3 910962249.6 867846742.8 691300842.9 885910715.7 887250417.1 884017147.6 869933074.2 905110633.2 904546746.1 927357942.2 889302836.8 891627408.2 908180836 503227109.1 887175899.2 892384778.9 889100064.5 920952189.2 871694695.2 853831225.6 906803736 919557564.3 906060577.6 872141798.4 920350460.8 777036640.9 832300327.5 730216070.1 798868338.5 923043355.3 747619447.4 826299946.7 813761544 866764141.6 834998496.5 863811827.5 840315525.1 867251318.5 849155310 918476221.9 869500691.9 985486309 899458105.1 925289903.4 928582454.1 845961497.4 911285643.2 926863606.5 904934839.9 871995661.4 799059532.9 884440189.8 897393640.7 948904207.4 950941441.5 915231070.9 917857894.8 934898990.8 881711829.4 875172546.3 891141917.2 905519312.5 944150339.6 920273530.3 950152507.3 872557583.7 909522556.3 901137491.4 914070960.7 876800880.8 893588053 906034011 861510457.9 585311303.2 832151530.2 845705611.4 834713805 689484515.4 916267701.8 819973911.5 933527756.6 944557137 850656635.5 924200692.9 948704125 934996976.9 922045708 884967092.1 870147632.8 915456900.8 909559556.8 890441412.4 927436795.5 922181242.8 888425501.4 920365234 907767306.9 882371748.7 871266227.8 757004171.8 903561677.9 899431816.3 881774851.5 897110431.5 889698880.4 921716033.2 899172213.4 870836545.9 900677200.8 879487024.1 541622049.8 888260187.9 887326687.1 910312059 922990947.2 853645778.9 886615921.4 821328184.9 892267762.7 842365651.4 824689247.3 816535536 864244790.4 430.914_65.7 - - - - - 430.914 65.7 4 431.0152_67.4 1654676.6 2314465.8 2613671.2 3116128.2 2965956.5 2981314.9 3055411.3 1713720.4 1089116.1 1548355.2 2286215.2 1007334.7 2529060.8 1922350.2 2577550.8 0 2923940.6 2549248.9 1100585.4 2200258.5 1820739.3 0 1544558.5 3311330.7 1540697.1 0 0 3198022.5 3401425.9 2365012.3 2627541.9 2378270.6 1719463.9 0 1634849.9 3754474.2 3029216.4 3342773.9 2437662.5 2683817.1 2239396.3 2139225 3370706.6 4344029 3255637.7 6052146.7 1700418.3 3530049.1 0 1892570.3 1279561.3 0 0 94182.5 0 2395277.6 3058708.5 3326688.6 1710261.3 1106722.8 2209257.4 1960433.8 2682921.5 0 1952216.1 1508634.6 0 2454482 3435663.2 4708508.3 3120672.8 2128511.6 3322549.3 2603980.3 0 0 2773786.4 2134192.1 0 4328993 0 4149004.7 3340258.9 2688855.8 2647978.9 1395937.3 2030182.7 0 3047599.9 1915177.7 2052026.3 0 2147839.6 3031371.5 1812196.8 0 0 0 0 0 2951521 0 0 2244167.6 0 2672538.5 3980880.5 0 1771492.2 3739711 1656347.1 1395550.7 0 0 2327005.6 2136611.7 0 1309290.9 0 4118755.9 0 1823308.5 0 0 1313669.1 0 2378437.8 0 0 3115501.5 2033814.6 3085457 1591746.3 2087241.5 3379054.6 0 1584511.6 0 2247394.3 5725124.8 3322527.1 2818715.3 3859197.3 2965227.5 3040015.3 0 0 0 0 0 0 0 0 1964805.6 0 1110764.7 3402370.8 2934780.5 2125968.9 2949591.9 2492604.6 0 0 2844754.8 2537755 0 1349213.9 4487439.9 2029533.7 3713726.3 0 3657782.1 2873670.6 0 0 0 0 0 0 2633863.9 5724584.7 0 1543814.8 2875621.1 0 2840586.6 0 0 1110896.7 1562539.8 3155609.2 0 0 2117630 2892176.1 3466044.8 0 0 0 0 0 0 0 1796717.1 0 3021842.3 0 5090549.9 0 0 2869370.6 0 2682322.9 2569185.1 2677019 2488087.3 0 2161943.2 2577234 0 3397212 0 0 0 0 1253935.5 1435427.4 0 3940006.3 0 0 0 2267374.9 4271778 0 0 1746143.9 0 1567812 3317583.5 2683425.7 1584511.8 3634917.2 0 0 0 1456893.4 431.0152_67.4 - - - - - 431.0152 67.4 4 431.0513_60.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 875298.9 0 848642.6 0 1013645.2 2314965 0 0 0 0 0 0 0 0 2164335.3 0 0 0 0 0 0 0 0 0 0 0 0 0 4155007.3 0 447627 0 0 0 0 0 3576985.2 2008509.4 765676.4 0 0 0 0 0 653214 0 423699.1 820200.9 0 1050704.4 2617664.2 0 0 1129387.8 2779525.4 2406542.9 0 0 1303368 0 630898 0 0 0 4457201.9 0 488286.9 0 0 0 0 0 0 1678211.9 0 0 3044784.8 2320355.6 0 1650321.5 2758024.6 624388 2534032.6 2670685.8 3738572 0 0 1020564.6 444077.5 1657225.8 2344616.1 2775105.1 1162354.9 0 4247288.9 0 384873.8 0 2642015.9 1492854 2134207.9 690991.5 2333441 0 162470.4 0 1326576.5 820889.5 0 1946141.3 2278204 1417167.6 0 0 0 1722555.3 2794990.9 648640.4 764180.8 1968294.6 400342.8 959509.5 0 2464257.8 1511279 0 1028838.6 0 0 1293811.7 0 2781037.6 1629351.5 0 1857651 3840835.9 2753543.8 2337685.7 5698947.3 1764324.9 1764498.3 3592912.8 1986754.1 4363586.4 760216.7 3013441.5 697496.4 1015984.1 3075737.7 3680431 3513641.9 3112926.9 2828837.7 2624146.5 2010679.8 0 751094.9 0 0 0 3760126.6 0 0 0 1025048.5 1011425.7 0 2220492.8 2649826.6 0 1675432.4 255384 3882761.1 181254.8 3012627.2 2396681 3852314.2 2904031 2932177.3 2544004 825325.1 0 814649.8 4013096.3 0 1823556.3 676710.7 3170261.1 2388163.5 2391310.4 1772741.2 1115473.6 0 3987754.3 2503313.5 0 555086.1 1530806.7 346026.6 928374.9 2248378.3 1572929.6 3813825.7 1302468 0 431.0513_60.6 C06877;C15666;C18805 Cefaclor;(7R)-7-(4-Carboxybutanamido)cephalosporanate;7-Glutarylaminocephalosporanate;Pyrithiobac-sodium;Pyrithiobac sodium M+ACN+Na;M+2Na-H;M+2ACN+H Multiple InChIKey=QYIYFLOTGYLRGG-GPCCPHFNSA-N;NA;NA 431.0513 60.6 4;4;4 431.0836_101.2 3461519.6 1005694.5 0 815841.1 3616283.4 1868250.6 1321810 934587.7 1206190.7 1399563.9 1206797.3 1037078.3 1839111.6 1391307.7 1159073.9 4087022.7 1442072.2 1332833.5 816964.7 1206739.5 1064412 1357161.6 1436983.3 1050867.4 1526062.3 0 0 1317216.6 1938762.4 1662722 1247382.3 1579585.8 979036.7 1298413 1225300.9 1053665.8 920620.6 1189755.4 0 1341798.6 1622352 1221795.9 1152532.1 2775236.2 2305043.1 2556096.5 3158782.6 6452017.1 0 0 5255956.6 0 0 0 562072.7 1459457.7 997566.3 1398415 2502553.2 1515572.9 1037444.3 1288393.9 2182076.7 1148460.4 1785437.6 1843500.9 1682756.3 1546798.6 2265634.7 1725165.5 638529.8 1720251.5 5701264.3 2298275.9 0 0 1084241.8 1475351.7 2969858.1 1416048.8 3969117.9 2074705.5 2296517.3 816228.5 1209187.2 4746566.5 1086884.9 1154037.7 1482660.9 1190517.2 966991.1 735775.9 862697 1180923.9 4396662.1 900448.1 3721581.3 0 0 0 0 0 0 681731.4 4627543.1 979370.9 1075897.9 5073226.5 2111029.5 3859727.5 1233962.8 1280191.5 2614251.9 0 1499329.8 1042100.3 2889142.3 793932.5 872057.7 966422.1 1489533.7 0 997407.3 0 1023787.1 3007380.9 1699602.3 2972988.6 0 984474.9 1811819 0 1125091.5 0 1243521.5 0 775899.3 0 682329.4 3216507.4 0 0 5544003.6 1325902 1619240.1 1560093.5 964487.3 0 0 0 0 0 2012131.8 2860434.8 1109587.6 0 1323492.3 0 1110473.4 1792177.2 1439723.8 1767721.5 1268856 1531904.8 988214.6 2893823.6 1640222.3 3738775 2359574.5 1124748 2437423.3 848262.7 786275.1 0 0 3105339.2 1112323.1 3234851.4 576748.9 3866212.6 3350064 0 670777.1 2143826.1 4317493.4 774289.9 992125 0 3092015.3 1354676.8 3196765.9 3082565.1 941990.2 6384609.8 488427.4 1514882.8 0 0 0 0 0 0 0 1090244.1 935751.4 4624261 1909100.6 1759964.6 1084553.2 1382954.4 1362653.3 2649708.7 3302463.5 3225887.8 1320626.7 1888290.8 1254959.5 1650510.3 1421611.2 990532.4 1652524.7 0 0 0 5099572.8 1202807.6 1262413.1 1307974.8 3745712.3 1316648.8 906584.2 1243821.7 2008112.3 1005768 0 1156271.8 6077189.8 0 1003389.1 2468128.2 1553590.6 889097.7 902442.4 0 0 0 824424.4 431.0836_101.2 C03293 N-Adenylylanthranilate M+H-2H2O Unique NA 431.0836 101.2 4 431.2046_27 0 0 0 0 2711808.9 0 1866047.9 1730973.6 2785370.2 3535713.3 13137028.5 1360034.8 1485065.2 3475403.4 1783137.8 5373976.1 3182662.7 3539091.5 4885119.5 2370437.4 3649307.7 2026218.7 2796191 3731694 8782130.8 0 0 4491755.3 4952288 7290586 5123282.3 4505926.5 1814604.5 2082292.2 0 5260389.5 8105309.2 1945668 2434572.9 3883404.6 6510828.9 5011882 10056638.7 10651077.1 4512738.4 2312179.3 2432680.8 1248384.4 0 0 5772068.7 2852255.4 0 0 3526234.7 2890363.2 5425054.6 3784308.8 3106592 2133720.5 4886870.8 7164893.3 2327746.2 2634250.6 7042444.1 3060172.2 0 3657749.7 2680036.1 10417805.7 6285993.4 3837171.9 2292333.1 3687192.6 0 0 17289317.1 2480725.9 2583081.5 2673623.8 7522991.5 2072480.6 2744148.2 2015592.5 2307514.8 2780744.2 5157316.6 2762017.7 6825911.1 6609295.1 4439450.6 2207902.2 5271110.8 3196900 2207294.5 5041663.6 2784447.9 0 0 4225028.9 2183631.6 0 0 4410393.8 3089125.3 3067245 4029977.9 4255600.6 5152997 7777307.8 2322067.8 10041524 5621197.1 7674320.5 3607870.7 2551675.4 1825331.9 5767529.6 4812572.7 1794131.4 3668673.8 4370848.8 2013636.9 0 2313119.6 4481044.7 4737690.7 3172786.1 2660090.8 2230976.8 2844964.9 4339035.1 7892448.7 4334812 4778576.9 3908143 1727187.5 812347.1 9915329.7 8980955.4 2220854.7 3977994.1 3475012.9 4558172.1 2387810.4 3250360.7 0 0 16295307.9 3019076.1 0 5544713.9 8361440.8 3291290.3 2794930.9 10280000.3 2954952.9 13247364.9 1931933.8 6098430.9 3350834.1 2346731.9 2860131.8 4839165.4 2169215.9 8341253.9 2145265.3 2867449.1 1830394.2 6628498.6 4860811.2 1486108.2 1689271.8 0 0 4969677 5448447 3360756.7 1636582.7 5890351.7 2463332.3 3276091.3 2874966 0 6758763.9 6935911.9 6883887.9 8752890.8 1283243 2934209 2514281.3 7059771.2 2092111 1719491.5 4998636 1432512.6 0 0 0 1457277.7 0 0 5830939.9 3343090.5 3805680.4 1470402.5 9736502.6 5408552.1 4298334.7 11648888 3302766.1 0 2552376.7 8870823.8 1456315.4 2228248.1 0 3428441.1 3439985.4 2119238.3 2403318.9 2413786 0 0 3390234.4 2355184.4 2094713.6 4523332.1 3525484.4 6619463.3 4030406.1 10480055.2 2478438.5 4177856.9 3699716.3 4350191.2 1296204.1 6943481.2 6436633.1 664474.1 3692140.2 5439188.9 3552287.6 0 0 0 0 431.2046_27 C09123 Athamantin M+H Unique NA 431.2046 27 3 431.238_23.1 1126619.9 1090417.8 37621175.5 48552135.4 3404608.8 1748035.6 1195239.6 1443776 934043.5 801119.6 0 718124.1 1819578 1703657.9 2471496.4 5250118.4 1690268.7 3632787.9 3167877.3 2641196.6 772406.4 1345303.8 0 2078977.6 3036176.7 42708648.8 50806250.7 3470241.9 964828.8 3789401.7 2985920.9 3057453.3 2413241.2 2712895 1879827.3 3894661 1132108.8 2705144.2 2195552.8 2914935 0 1496153.4 1037200.9 4362791.4 840602.2 752985.8 3196733.9 0 42559540.5 47358824.1 15205906.8 11504092.7 37548045.1 42749531.9 3534011.7 1159436.8 1133860.3 0 1053893.4 842732.2 0 0 774487.1 699220.9 424785.3 508564.3 359047.4 1198591.3 0 0 0 3126587.4 1007988.3 0 39666114.9 48597149.9 2110026.9 0 2239261.1 1320707.5 0 1583256.9 1198305.9 882973 368948.4 2048841.2 2860007.6 0 4382054 0 1592886.6 2188836 0 258198.6 0 1005981.2 362131.4 37715655.9 42858415.7 19192834.9 10644359.5 52010866.1 49846830.5 4157953.4 1822668.6 1429162.4 707207.7 2036667.9 2212750.4 2710634.5 0 6897865.1 3490263.8 6670733.2 2101436.2 1349203.5 2299462 3125634.9 2255353.9 2087958.8 2790742.9 1536139.6 709311 46371311.6 3710422.4 650296.8 1122651.5 2308748.4 2780050.6 617494.7 2484100.4 748320.4 3023602.6 1966853.2 1855059.6 1947202.2 4327019.6 640648.9 9441082.3 5576289 1187167.9 3545331.4 1923511.3 2987057.8 645207 3580124.1 47279798.6 51829636.6 7379708.4 6243321.6 24576857.9 48134104.9 5095071.2 2372035.6 0 2507761.2 641845.5 22495389.2 147616.4 599118.6 1677006.6 557759.7 3064185 2442158 2519292.5 4087886.5 871878.9 0 1038499.7 7531758.1 2541977.4 273044 616091.3 38402516.6 49051531.9 6449789.5 0 0 605778.5 0 2375744.6 0 3162039.1 421863.2 4508076.8 1451597.8 3668586.6 3759099.9 10716657.7 458007.2 0 5504850.8 2873699.9 967344.7 4608379.3 690152.2 53183721.7 46162995.2 6820409.8 8482393.2 46967192.2 44916944.1 4055184.3 2212321.7 806984 577047.7 6301954.1 420118.3 373198.6 213813.6 3332714.2 205995.8 3502111.2 228559.3 2123385.9 945740.8 324415.6 1989634.1 2519638.4 2051118.2 2571767.3 1637838.5 43727063.3 47047474.7 4505883.3 1077012.6 5823742.6 1864929.7 1567399.1 2871037.2 2670731.2 3018825.6 1325387.8 2802931.9 201474.1 908169.4 880069.6 146752.9 3385817.9 565917.2 406323.9 1541338.5 1278064.2 39097487.8 45009839.6 22298421.4 1874187.8 431.238_23.1 C02571 O-Acetylcarnitine;O-Acetyl-L-carnitine 2M+Na Unique InChIKey=RDHQFKQIGNGIED-UHFFFAOYSA-N 431.238 23.1 1 431.2468_32.8 0 0 18090697.5 22696404.3 0 0 0 0 0 0 0 746233.6 0 0 346674.5 0 103762.6 0 0 0 0 0 0 0 0 19647750.5 23484510 1023718.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 437942.7 20056889.7 25685181.6 7955182.9 4016137.3 20596503.8 26970837.6 251456.3 0 0 0 0 0 0 0 0 0 279201.7 0 0 424276.2 0 527054.8 0 0 0 0 21988629.7 26838433.8 1024169.5 0 0 0 0 0 0 0 0 0 0 461685.2 0 0 0 0 0 0 0 0 0 16738953.7 17953445.6 4450137.4 4167307.9 21925723.3 32858379.5 1605079 1380924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1661040 0 0 0 24739413.6 0 0 0 1333752.3 0 0 0 0 0 1419115.1 0 0 1861646 1338402.1 0 0 0 1673276.7 0 0 0 0 21209619.7 15869565.3 6786786.7 4427899.2 14233712.6 19380153 1985041.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14213345.8 19238628.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26845944.6 25271389.4 6698928 1322213.8 19659701.4 26745524.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1086694 0 0 18497104.6 29146478.8 1210262.2 306980.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13800824 16013016.5 6937153.2 0 431.2468_32.8 C07469;C09038 Irbesartan;Aspidoalbine M_[+3];M_[+3] Multiple InChIKey=YOSHYTLCDANDAN-UHFFFAOYSA-N;NA 431.2468 32.8 2;2 431.3144_26.9 31624468.1 28025145.5 22250426.7 18772511.3 42097322.6 51461839.5 33534317.1 52397869.7 54447184.2 78565371.4 22204061.8 45499897.9 53125036.8 43312932.4 60156254.9 92154393.2 51183392.7 87846449 45825571.1 56451216.1 64884137.4 75072580.7 28193875.4 31065696.8 44000442.1 24692258.3 21955521.5 39123426.8 64666803.6 21311428.5 65727776.4 46590309.7 73353342.5 35408201.6 61173024.6 54955526.4 59325934.4 45342996.6 48999856.6 75591119.9 36864059.1 54434145.3 76041990.5 50887183 57516459.2 67958511.3 107506519.2 42026944.4 21094519.1 24995067.8 43235620.7 26070286.1 19681076.8 25107103.9 82979336.5 39921625.4 43778472.3 75866035.1 40284427.1 55773640.1 69894679.6 45096760.7 35685288.3 75377711.6 82052385.4 62915202.8 45739797.2 28608287.6 58799667.6 88500495.8 44963670.3 84331762.4 52642106.3 83593526.6 24957015 23007003.5 41714435.2 40358442.1 60083898 56213293.6 40489679.8 28480063.4 61987443.3 37269059.4 45673782.8 39692408.1 47468107.5 34011877.3 67575708.4 39759144.4 30135237.1 49713287.3 34681684.2 54098578.8 42929557.5 60805517 80067200 21364809.4 21220657.5 31632813.6 24491091 23452288 21585745.2 34129175.9 63642832.9 49099555.3 70734764.9 68259170.3 55985035.6 56861142.5 47146878.1 78554723.4 74719524.6 48456974.1 72733527.7 38263180.5 43106361.6 42487434.9 75542720.7 36547073.5 40666112.6 80077270 65997972.2 20003626.3 39586961.5 45185512.7 70687620.8 57770890.5 41408405.2 50812233.1 42223318 57959890.1 69507690.3 123642536.6 46131928.3 31295549.9 45996214.4 9489392.1 37377564.5 50133058.4 52266724.6 63137473.4 46173896.1 30789624.5 50873913.3 43757704.9 20510548.9 21284923.7 34747979.3 30216120.8 24491102.2 20818890 47408788.7 17613320 31489539.4 38930429.7 44278290.7 45897583.4 46151328.5 60273903.3 54610008.3 42325756.4 39408221.6 79962532.4 33551439.4 86984052.5 48118337 57115180 33571714.7 42074057.5 48281332.5 62159094.3 42165413.3 30072966.6 24458201.6 47492516.1 52816818.8 39342804.2 82299590 50431761.4 41246956.1 65792632.2 48269360 82900819.6 95530907.5 66996317.9 49915155.8 59237935 43690413.4 62147086.2 33437986 48548742.7 64289988.4 122750345.5 63297955.2 47918343.8 24361405.5 25012392.5 37530262.2 39176245.3 19456444 18885468.8 71693288.9 57627485.7 45279523.9 73560292.7 54110806.8 54083213.8 51787898.9 55856097.5 37281426.8 60014117.5 54450817.9 37776245.9 41832311.1 35446982 68354114.7 57188998.6 46633498.4 75796518.2 80411555.9 61276681.7 20168310.1 13269731.2 41295795.2 64053500.5 33363694.6 23320928.8 36635838.7 58770852.2 99052072.1 81460684.2 44396553.9 34446527 0 50028153.7 34348651.3 47186174.7 49108715.5 62754339.4 48886800.3 75703028.8 50944645.3 13054399.2 17131250.4 33007614.7 50731053.7 431.3144_26.9 C04715;C08891;C08902;C08909;C16498;C17337;C17891 Nuatigenin;(20S22S25S)-2225-Epoxyfurost-5-ene-3beta26-diol;Convallamarogenin;Hecogenin;Ruscogenin;222-Dideoxy-3-dehydroecdysone;7alpha-Hydroxy-3-oxo-4-cholestenoate;Cryptogenin;Kryptogenin M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA;InChIKey=SATGKQGFUDXGAX-KFNQEEOWSA-N;NA 431.3144 26.9 3;3;3;3;3;3;3 431.337_26.3 6466675.7 2981095.7 0 0 6717372.5 5815164.1 0 0 0 8657226.7 2460618.3 11212529.9 10329423.2 0 0 0 8627698.1 0 7422426.1 14515769.6 10965075.6 8752335.6 3765992.8 5415535.2 9645456.6 0 0 9440699.6 7986539.5 2341570 8670112.2 0 0 10838895.8 0 2810208.5 8077589.1 12329288 0 18579969.1 0 9789029.2 9129747.4 0 0 0 0 0 0 0 0 5064116.7 32204033.1 0 8124732.2 7165696.8 11546488.8 9232811.9 5841155.6 8358040.4 7759141.9 8029798.4 8389408.4 11591280.8 8087229.1 0 5549997.6 7995159.8 7456249.9 0 7970638.1 8332652 7769456.2 10707299.2 0 13518307.4 0 6548575.4 10557627.3 9012791.1 5841435.8 7055654.4 7767346.1 7111211.9 6231285.2 5687436.4 7391002.5 7847228.6 8800566.1 8928973.9 6731956.4 5749391.3 8278114.9 8593242.3 7948292.4 0 0 0 0 0 1838364.2 0 0 6374190.3 11386847.5 20470610.9 8212292.1 10616336.4 9584886.2 5974622.1 6153236.8 0 0 15252834 0 9595256.8 5857112 0 14305778.4 8089959.8 7459949.6 0 7505991.4 0 6589913.4 9856951.8 0 8292743.5 7970247.4 0 6988791.6 6008392.1 0 8927606.1 8430749 9955299.3 6852247.7 0 7724527.5 7028970 5647808.1 8360142.7 5838991.9 4774939.6 5167365.5 0 0 0 11098785 1360958.4 0 0 8282126.9 6157146.7 3695919.1 12543817.8 8654560.3 12529840.5 5367979.5 9871282 5766760.1 6779904.1 9869459.5 25528914.7 6360902.2 3845094.6 9321412 11663924.4 0 8285733.6 8222845 9590472.4 7008571.4 0 13403802.6 0 13942424.1 8954010 0 6498073.3 5804895.3 9096545.1 10100970.2 11273585.9 13238532.8 10704252.1 6060630.6 8713287 9001577.2 7803533.8 3668054.2 9445921.1 6349881.9 0 11184156.3 5602918.4 0 0 0 0 0 0 9636160.6 0 0 8242882.6 10193180.7 7599362.6 0 8515941.5 11542452.3 0 0 8064837.1 13227750.2 7626772.5 8784079.8 7567380.3 14780986.8 0 10694185.5 5661922.9 0 0 2089426.4 9360312.2 3475206.2 6932749.6 11901355.8 5490874.6 18290274.3 8944661.7 6973602.5 7029948 0 6608457.4 3768462.5 10549033.9 6870126.3 6803269.3 0 6628835.9 8247408.3 0 0 4369679.5 8731376 431.337_26.3 C02970 Decaprenol phosphate;mono-trans poly-cis-Decaprenyl phosphate;transoctacis-Decaprenyl phosphate M+2ACN+2H Unique NA 431.337 26.3 4 431.3523_26.1 4091874.4 5842160.5 0 10353686.7 5755440.1 7367002.1 10397400.6 3725975 8278912.6 7901861.9 44934565.7 0 4725783 0 0 0 7364707.8 0 6569655.6 11869225.7 8451875.6 8157509.6 9727215 5181517.1 12119848.7 0 7371950.7 164131636.4 7497732.5 18188022.6 8066391.9 0 40055522.5 7258834.4 0 19927134.9 8796505.7 11644670.4 0 9927920.6 5877961.7 6243360.9 8140356.7 11783245.1 9684023 10571465.9 0 7023770.1 0 0 0 5619619 0 0 7594251.4 1480708.1 0 2735571.7 5894936.6 4367863.5 10334891.4 21793447.3 2961660.1 0 10043172.2 41478455.4 16562091.1 23627197.5 17441509.3 0 31258095.3 14809181.2 9161381.3 0 0 0 0 12849555.1 0 16901531.8 13174484.2 9908512.6 2269182.9 3339659.2 17315493.8 22196510.8 20644561.5 3234165.2 5428552.1 22982028.2 11480445.6 12297899.4 24006890.9 0 5058501 8917815.7 0 0 0 10566182.1 7561636.4 0 0 7311586 6146204 0 8589092.3 0 6026013.3 10014336.4 8525089 11466515.8 9047009.3 9846875.2 13706889.4 5095485.7 12559841.4 67817540.7 0 8505900.1 6222224.8 169300282.4 11668057 0 6254734.6 5650995.3 0 11893626.9 11126274.2 11280039.7 0 13944622.5 9664056.3 9370129.1 5701387.6 8211820 9202499.4 0 6770943 7088576.1 9179373.7 7940672.3 9044244 7335094.5 12213959.4 0 8689007.5 8263055.8 10885548 8130727 0 0 6234043 0 8312925.9 14734469.8 12376519.1 2416849.4 19001427.6 314062.2 5066452.5 7741939.5 9291628.1 0 0 12638927.6 13777149.2 10711143.4 82464210.1 15304821.3 12014871.9 11919330.7 5744461.6 0 0 0 16964972.5 0 0 22667245.1 27442789.6 0 0 24090562.9 16112589.8 5466809.6 11969493.2 0 0 13309011.5 5840057.8 6362411.6 10140067.9 0 10622898.9 17617423.3 9160875.4 0 21501423.2 0 0 0 9821331.1 12406219.7 22296702.4 3476747.6 11417826.3 8881729.8 18273207 5801345.9 15703537 0 3573339.7 29648755.3 11455789.9 7754340.3 30990080.1 5720197.6 0 11893925.1 22868304.2 8071803.6 0 13589634.3 16000428.1 1137018.9 14195959.6 12649102.7 6277794.7 0 0 16998849.2 6541881.4 8119514.1 0 8775027.7 3425768.5 4545082.1 10805321.4 18757043.4 31752218.8 39282083 13144463.1 0 0 12327386.3 9715967.7 431.3523_26.1 C04746;C14157;C14159;C14160;C16253 3beta-Hydroxy-5alpha-cholest-7-ene-4alpha-carboxylate;Stylisterol A;Stylisterol C;Hatomasterol;(22R23R)-2223-Dihydroxy-campest-4-en-3-one M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA;NA 431.3523 26.1 3;3;3;3;3 431.3882_26.9 14975991.1 5617434.2 0 4319937.1 11176194.4 8607539.8 7954249.8 11353607.2 18860425.9 9638663.9 8431312.6 12951524.8 10088252 10312096.1 7547716.7 0 11926201.7 0 8671112.3 24868201.3 22855950.4 19213508.7 6399118.8 5560837.2 9893748.5 5968096.1 4350872.1 8035584.2 17130733.6 9782807 10731215.7 11922162.2 0 17514711.3 10725170.4 5126629.3 12490493.5 11734130.1 9417173.5 16129148.7 12873239.4 15744578.8 14116177.1 25632390 10582467.8 14985522.7 17572166.7 15241498.5 7902096.5 9678676.5 0 5080973 5388825.5 0 7437851.2 18567606.9 9412784.9 9907420.2 6439813.9 7599129.6 12704524.9 3070866.6 17761446.8 15256772.5 12456308.8 10813508 11891696.2 7819133.5 12052247.4 0 0 11644023.3 8699847.1 15554961.5 0 844726.9 9454671.8 11048231.5 21573200.1 14332142.8 4414193.3 9629369.4 7408667.4 18189908.8 11582769.5 15403587.9 15357464.1 10850139.5 13285263.7 16756067.2 10147568.7 10466418.4 20543603.2 16783095.4 15501851.9 16809700.3 0 9109529.7 0 7112618.4 7151036.3 5954280.4 5044133.7 6853505.3 13064808.9 14061845 10733101.2 10274925.3 17617155.1 10211023.7 6915534.4 0 11508659.7 11128455.6 11367457.1 8519992.1 13438022 0 12757138.3 14657345.6 7205544.7 0 11774472.3 8534753.7 23422458.2 27511630.6 2922260.7 12172286.4 12151618.9 11760181.3 16934116.4 10776109.7 17075737.3 8232413.9 20961387.7 6524425.5 11302324.9 3569632.5 11945706.6 20307612.8 9457028.6 11900192 9754298.7 11426574.5 13780440.4 22984765.9 5565557.8 8137426.3 0 9896747.3 4041008.7 0 4579574.5 5447849.4 1892900.7 9850566.9 8415947.8 7510702.3 10920676.4 24794246 6070665.3 8240538.3 13960371.9 0 8666207.3 7742261.3 9004649 20451501.4 0 7594565.1 14246406.9 9355046.2 8075648.6 0 14251232.4 0 6367795.9 20754729.2 17546971.8 13222605.4 13817514.9 14506238.7 10943839.2 15839519.4 11281222.3 7115501.1 10958089.6 13533559.7 10424678.5 12227265 10511023.8 12393205.9 10233064.6 17702520.7 10979911.5 12252971.1 7562004.2 7047578.3 19101639.3 0 5591279.1 6234862 11541976.3 10186859.4 7661759.6 7826827.2 9784964 11751425.1 7905790.5 7925343.8 16563306 19532767.3 11657445.4 9640359.4 17644274.7 12768643.5 20588233.6 9135501.6 14462678.8 8915885 18560488.6 10102633.3 0 5922840.8 13423858.3 9179639.2 8126455.7 13839838.7 16355941.3 14138282.2 15712186 31530919.2 16119997.7 17114380.1 1333125.9 14387904.4 9241983.4 16336792.5 9892283.4 16297686.6 10345790.5 12659418.7 9726628.7 5178938 0 9366647.3 9875799.9 431.3882_26.9 C02477;C04814 alpha-Tocopherol;Vitamin E;4beta-Hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol M+H;M+H Multiple InChIKey=GVJHHUAWPYXKBD-IEOSBIPESA-N;NA 431.3882 26.9 3;3 431.8579_52.6 0 0 0 0 0 0 0 1481946.1 0 0 0 1350065.2 2370281.9 0 0 0 0 5046729.9 0 2745920.7 0 0 0 0 0 0 0 0 0 0 2980961.2 5726892 0 0 4104747.4 0 2484063.7 0 0 6539033.1 0 0 3160575.2 0 0 0 2697167.9 0 0 0 0 0 0 0 0 1802485.9 1313284.7 6251145.7 3211271.4 3123680.2 2351949.5 2558112.9 0 3131237.7 3019112.1 0 0 3160626.6 0 1841463.8 1202391.7 0 7532241.7 0 0 0 0 3328368.4 0 0 0 3655444.5 3062261.6 0 0 0 0 0 2600726.4 5167935.9 3306239.2 0 0 0 0 0 3275669 0 0 0 0 3657980.9 0 0 0 0 2421886.8 2453549.7 0 1911141.5 0 0 0 1167446.5 0 0 0 0 5989690.6 0 0 0 2993225.7 0 0 6204233.4 0 0 0 0 0 0 2283932 0 0 0 2378388.2 0 0 0 3596316 1370137 928040.9 0 0 2186602.7 0 0 0 0 0 0 0 0 0 3471273.8 2687183.5 2479136.5 8106471.2 3866632.4 0 2765571.6 0 0 2987714.9 0 0 1484848.4 0 1124884.6 0 0 0 0 0 0 1967369.3 1898783.9 1799109.2 4199496 0 0 0 0 0 0 2282707.2 0 0 2848651 0 0 0 0 4344032.8 3400879.2 0 0 0 0 0 0 0 5343560 0 2193778.7 4083068.2 2603546.8 0 0 0 0 2600199.8 0 3736900.1 0 4556644.2 2069150.4 2652355.3 0 0 3200573 0 0 0 4093647.5 0 2770576.2 0 903701.3 0 0 0 0 0 0 0 0 0 1953624.4 0 0 0 0 0 0 0 431.8579_52.6 - - - - - 431.8579 52.6 4 431.8708_54.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3205900.8 0 0 0 0 0 0 0 0 0 0 0 4111472.2 0 0 6491198.1 0 0 0 0 0 0 2776155.2 9134970.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5412828.4 0 2346292 0 1530578.4 0 0 0 0 0 3917821.5 0 0 0 1906157.6 0 0 0 4582914.7 0 4546462.3 10242647 0 1971255.1 0 4631000.8 3300826.7 0 0 0 0 0 0 0 0 2697851.1 0 0 0 0 0 1230372.4 0 0 0 4705556.6 0 2889532.9 0 0 0 0 0 0 0 0 0 3844855.2 5577670.1 0 0 0 0 0 0 0 5484370 1038004.8 1138049.1 3749544 0 4067126.5 1435069.3 1226862.1 2271865.4 4080176.1 0 0 0 0 0 4359182.2 0 0 0 0 2803008.2 0 0 625949.6 1398892.5 0 0 4621344.4 0 0 0 0 0 0 0 2679002.3 0 0 0 1856082.9 0 0 8210016.4 0 0 0 0 3956941.2 0 0 0 0 0 0 0 3511189.9 0 0 0 0 0 0 0 0 0 0 2918176.2 0 0 0 0 0 0 0 0 0 0 0 1017705.2 0 0 0 0 0 0 0 0 0 0 2069464.3 0 0 0 0 0 0 0 0 0 2048844.7 0 0 0 0 0 0 0 0 0 0 0 0 0 431.8708_54.1 - - - - - 431.8708 54.1 4 431.9119_59.8 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 1933475.9 2944776.2 1130372.7 0 0 0 0 0 0 0 0 0 1051379.5 0 0 0 0 0 0 0 0 0 0 1960973.4 0 0 0 0 0 0 0 0 3238043.6 0 0 0 4972878.8 0 0 6119490.9 0 0 0 0 0 0 0 1570820.6 0 0 405448.3 0 0 2326333.5 0 0 0 2425434 2376129.9 2100451.4 0 6032800.5 0 0 0 0 738271.7 0 0 455706.8 0 1245140.6 0 0 0 1069741.6 0 0 0 656280.6 0 0 3042690.3 0 0 6092491.7 0 0 0 0 338119.1 4806561.5 0 3801088.9 0 0 0 0 4435035.6 0 0 0 0 0 2894196.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1987620.7 0 0 2030189.5 0 0 0 0 0 0 0 0 0 0 0 0 5879748.2 0 0 0 0 0 0 0 0 2659528.4 0 0 0 0 1182013 0 1201465.6 0 5579588.7 0 0 0 2227790.2 0 3421327.4 2752589.2 0 0 0 0 0 0 0 0 0 0 3606754.2 0 2660437 0 0 0 2090311.9 2862965.9 549535.4 2492491.3 0 4939798.4 0 0 0 0 0 0 347343.1 0 0 0 4254558.8 0 7142041.4 0 844154.8 0 939445.5 1160697.3 0 0 0 804747.7 1507326.8 5992577.1 0 0 0 0 2426480.6 0 1366588 0 0 431.9119_59.8 - - - - - 431.9119 59.8 4 431.9173_65.7 60610686.9 54308048.2 61781208.6 57869696.4 53241961 50086158.2 54489916.5 62843657.2 60109550.2 59861103 63168660.4 64690534.8 60251470.8 59692575.4 62930711.2 54322663.2 52441555.9 55763408.3 66374603 60594497.5 64168207.1 56431456.1 48114392.5 58178540.8 57453355 61823615.9 59929246.2 59758834.7 61953040 51331299.9 62959890.7 49834685.7 63593902.4 58366838.5 62079714.8 62937264.6 58813871.8 62477366.8 61861337 62230479.7 63631270.2 56144202.8 59589438.2 58207984.7 68235903.3 65082062.3 63535667.3 59013814.1 60559870 62191878.1 61239478.2 57058283.4 65471829.2 66643097.5 65065662.1 55084217.9 61592589 63177979.7 54408772 59643625.9 58282906.7 57829642.1 62893972.7 61881016.5 60416430.4 64761401.9 49008241.9 59640970.8 62559084.1 66895993.9 55122064.9 59216796.6 59428060.8 64625447.1 63038889 60733588.9 60044206.6 64578586.4 60715370.8 61962371.5 60998734.9 64450138.2 67802310.5 59228079.7 58104182 56281074.6 61647278.7 59896082.6 58816695.2 53071425.7 53265497 59008473.6 56144115.7 50069060.6 57956510.6 59497757.1 63801287.3 55528368.8 56915853.8 55320540.5 56551775 58051824.5 56419452.8 60855605.8 59627263.2 60608800.3 63142665.8 64473542.3 54827177 60544462.2 52696789.3 62583682.5 65969457.1 59373377.3 58936431 60572889.1 63311955.3 62296808.9 61687300.5 59428593.2 56786659.8 63333596.8 57310917.8 59191217.9 62615935.3 58879993.6 48192177.9 61076947.8 60863478.9 61068082.5 59501919.4 61838113.4 62185126.4 63788149.9 59971462.6 60933133.7 62721055.5 35379639.2 61236299.4 61192667.7 61292277.6 62051950.3 60104088.3 58882035.4 62394856.1 63510963.1 61734559.4 61655719.6 62210024.7 53105106 55672766.3 49803653.4 55958171.9 61985305.7 52978125 55613441.7 55427313.8 58720301 56728945.5 58161709.8 57070450 60797292.4 57642391.8 63322679.8 59757236.3 68402113.2 61409620.6 61703590.3 63257194.6 57387266.1 61385810.8 62516302.2 62097860 59607147.4 55839181.7 60848742.3 61753215.6 65840545.6 65377143.8 63613988.2 64041029.3 64027651.2 61504289.2 59135614.2 61441903.5 64155444.6 65751865.6 63755927.9 65032632.9 61129221.4 64494538.1 61809991.3 62469511.8 60627523.6 62806121.1 62033311.2 61408742.4 41081439.2 56580190.6 58351199.7 58893980.1 56571555.9 63019439.8 54281115.2 64228083.6 65627249.8 58044133.9 63952935.5 66453448.4 64872818 64104126.3 60604945.7 59126034 62679371.8 63128662.7 60018811.7 64003950.9 62348932.6 61156051.6 63523189.1 62894935.5 59996974.7 58727728.5 58673662.9 60936127.4 60460098 59313329.1 62172926.7 59096715.5 62846997.8 60559908.2 60079731.9 61565885.4 60416702.8 34228309.2 61967908.3 60191309.4 61760330.3 62951253.9 58131368.1 59932858.3 55874122 60718096.7 58238654.2 55904456.5 55688253.5 60654326 431.9173_65.7 - - - - - 431.9173 65.7 4 431.9834_65.4 10365009.1 35113884.8 26621351 27013828.1 24991098.7 25660711.9 26760063.7 30921096.2 42188113.7 29318170.8 23402919.4 35784879.6 20369121.6 16916350.4 14254080.2 18341131.4 19309734.4 30680200.9 33942067 35213845.3 28924368.4 25571563.8 22360896.7 23467352.5 41795491.1 27735977.6 27027553.5 30728718.2 29206908.8 16751459 23198153.8 27409082.5 21865176.1 22965192.6 16278940.8 19405449.8 26002249.2 41538105.3 32406713 25173243.7 23856857.1 35721125.7 14609316.8 28773223.3 25536829.3 26975880.9 24725174.7 25483970.4 28346296.4 26693526.5 33865903.2 27286611 31551966.3 31590807.8 16512173.6 18739399.2 26289539.2 30318894.8 11864858.1 30143627.6 44546555.7 40807724.3 18718029.7 16192067.2 41879510.1 26854326.9 27830727.8 23545280.8 15743645 30689895.9 35724150.4 26824576.9 34231848.2 26634013.9 29553319.7 29686456.6 20529943.9 36942373.3 30851045.1 27124369.1 32898332.9 25666057.9 33825647 16922973 24786344.3 27268958.9 27980542.2 26995440.8 31211765.6 23769555.9 18391967.4 29976199.2 20034550.8 20097630.7 17914261.1 27089958.1 25722467.7 17226381.6 23580258.7 32592077.4 32992625.4 27114771.2 27515555.6 18338145.5 31415920.2 27654483.5 24091727 28760627.7 20812719.6 29327968.9 28788704.5 21054895.1 33101578.7 37655743.6 41088913.4 25371499.7 18673175.2 17617203.2 24660453.8 19304689.1 11247466 20928668.3 27312907.5 28203804.8 19933272.5 23834950.2 41372447.9 27664026 31433136.2 25771097 24580193.8 24696968.9 43423987.3 24463023.2 26282491.4 22548489.6 20067009.7 10097728.2 21627523.1 19378747.7 23656170.1 26003216.8 32856694.4 32375590.9 24600332.3 27993078.8 33879209.1 34189057.9 41417787.7 31119358.3 27986206.6 16964079.2 23168577.4 18749451.2 15715380.1 18926408.4 31513944 27428402.8 28031371.2 22431046.5 29904177.6 26005046.6 24052601.6 28362486.1 23277808.9 21568033.2 20051481.4 19901985.7 22191963.8 30767426.1 26554189.4 24268124.7 30096123.1 31642309.7 21303318.4 50767163.9 28045747.5 24681439.3 21653391.3 26522488.6 24860622.1 18514489.9 18864584.8 53730390.7 30687814.5 31488432.6 35869516.9 22555729.9 18584614 23387916.5 25135530.9 27941532.9 23810618.6 32337962.4 38102362.2 22241399.3 29717309.8 28607872.8 31458084.4 37162463.9 28548162.8 26626501.3 23964174.9 21996796.5 26311222.2 24509842.1 27668855.3 39920948.2 24408934.4 23343837.4 23305165.2 20960334.6 39864245.2 28149203.5 29901800.1 23330504.8 26236439.4 26218043.2 20135936.1 26896468.5 20311215.8 30890299.1 30138942.2 29669532.8 25865512.9 50118372.5 22728454.5 27241402.6 17950853.2 21546930 27308931.4 15898039.9 18362057.9 17042286.8 14189705 21600114.8 32074230 40766499.2 22487113.1 37287963.7 23280022.2 26332620.4 17271895.8 25368095.6 24741087.1 33529328.7 25480429.1 431.9834_65.4 C00119;C02884;C12675;C18521 5-Phospho-alpha-D-ribose 1-diphosphate;5-Phosphoribosyl diphosphate;5-Phosphoribosyl 1-pyrophosphate;PRPP;Ribose triphosphate;D-Ribose 5-triphosphate;Benzylhydrochlorothiazide;Flusulfamide M+ACN+H;M+ACN+H;M+2Na-H;M+NH4 Multiple InChIKey=PQGCEDQWHSBAJP-TXICZTDVSA-N;NA;NA;NA 431.9834 65.4 4;4;4;4 432.2387_26.9 191008156.6 361309456.6 137100313.1 143000875.6 272649583.9 350575224.7 257670116.7 482271594.7 421388074.6 384677696.2 267699892.9 311991831 257937102.8 430127160.5 372401824.7 293556538.9 347033163.7 433158977.3 248007805.1 415679532.5 329475558.8 337604995.7 416901517 238972498.9 1204532190 160820626 155053196.8 521104389.9 279843732.2 597467052.3 536251994.6 364940422.7 337454044.3 325851298.9 310187552.8 343547355.1 545258412.7 377036829.3 329266646.2 381318755.5 259591840.4 257068825 321542027.2 289235108.3 263132722.2 304842794.4 241476413.8 190650679.3 162421151.7 145263380.8 247232382.2 294376101.2 247535135.9 245915037.9 363249500.3 292893479.4 355970714.1 334152551.6 332937283.4 367715712.7 356682902.7 420465984.7 307202036.8 363385603.1 377951813.5 354490041.1 269464100 293300613.8 283560726.6 584696084.1 439199626.9 472172081.1 265081390.2 328638186.7 205277708.7 196299409.9 1411871618 255500327.5 382157708.6 403964111 394830431.5 370193507.4 352154716.7 302475260.6 239416025.9 254543483.7 349494961.5 280298451.4 461438768.8 288289518.4 305582015.2 328446343.2 413946715.6 334698522 248924052 290127889.1 319720583.8 206094827.2 200134019.2 325573984.1 179490499.7 204726351.3 213638864.3 347029944.7 406053191.9 309027404.9 344048398.2 389540149.6 357881549.4 737289599.7 318860033.6 414359759.6 529024894.5 429015475.5 315478160.9 297842732.9 145232165.7 419938830 380589322.1 256265153.8 410784748.9 272237753.1 253640833.1 130392095.8 328752490.7 211078782.8 167883796.5 480486134.6 270723561.1 248918213.1 287874416.4 308150623.2 301135036.1 681127733.3 384118150.7 420808035.9 368728283.7 0 830151017.1 248277194.7 410121969.3 291831426.5 275787360.1 551848815.8 284552048.8 321644115.2 164380866.8 160386726.4 185822528.3 279850991.1 133171514.3 194665151.3 359364713.5 337847115.9 277263088.1 443178408.1 263662750.1 984829268.6 228929299.1 299917409.5 337955739.7 288723934.6 310203188 438317509.5 293857063.8 357697114.8 279525351.6 248587300.7 383175246.7 328854773.7 336315917.8 259848858.8 335184474.9 199811648.6 228544514.7 247991830.8 406768666.5 439470669.1 322216276.1 423528413.3 351153982.3 391027788.5 334258489.3 348430943.3 544683714.3 338223262.3 340338287.4 338929353.7 1180281164 358121414.8 244870543.9 364273074.9 330085134.2 273152587.2 310236923.5 266012763.6 206273252.7 160499770.6 320125069.6 382146199.3 323741329 286906612.9 188775299.2 422067630 450965910.1 252669943.5 400201198.8 419951924.8 314648313.3 216477344.5 604319127.2 245834048.4 262181184.4 514439172.7 252819909.1 305695272.7 213157261.3 309858976.2 341142934.3 836724495.7 427433046.5 279405944.4 52088088.2 43720065.5 363728688 334133065.7 506968720.8 236885537.1 425444685.9 383868939.7 525447292.4 329358564.8 402991144.7 405651184.6 39862054.4 321624602.8 218364411.8 577010541.7 485334049.3 272039172.7 323288364.4 208509683.9 591694841.1 144964714.2 140303104.5 271588056.3 154416717.9 432.2387_26.9 C10658;C12512;C15382;C15440 Magnoshinin;Eplerenone;Estra-135(10)-triene-36alpha17beta-triol triacetate;Estra-135(10)-triene-36beta17beta-triol triacetate M+NH4;M+NH4;M+NH4;M+NH4 Multiple NA;InChIKey=JUKPWJGBANNWMW-VWBFHTRKSA-N;NA;NA 432.2387 26.9 2;2;2;2 432.2805_31.2 0 137725271 24856118 0 0 5605070.8 0 0 0 0 7103077.8 0 0 0 0 0 0 0 0 7338855.4 0 0 0 5877318.3 0 28822201.5 27013877.7 0 0 0 0 0 0 0 5934614 0 0 0 0 0 0 0 9730388.2 0 0 0 0 0 0 29158225.5 157797352.5 187274447 0 18062292.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18232929.1 13475340.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 93913920.6 68583461.7 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 7584282 0 0 237172440 0 0 0 6780611.6 0 0 0 0 0 0 7749429.1 0 17861073.5 18942357.7 94209545.8 218917290.3 33939941.4 10214495.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8513842.9 0 0 0 0 0 0 0 0 0 0 0 0 0 2583791.1 10250925.3 0 0 0 0 0 0 7747607.3 9445457.7 105576108.3 120782919.6 0 10453418.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10245664.7 19177431.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10440973.9 9942368.4 91398643.8 0 432.2805_31.2 C17996 Istamycin C1 M+H Unique NA 432.2805 31.2 3 432.3099_30.5 16661322.6 57708689.8 36929675.4 0 6335037.2 1742316.5 59445998.4 19788741.2 15397706.5 9364288.5 15868693.6 18909712 0 0 4245061 21764078.9 8701960 0 29182066.6 1466631.2 11712999.2 84315907.6 71876667.1 26701007.5 0 39003327.7 39901293.2 46293522 14719632.9 154930.6 12210913.7 11091179 1102890.9 33231254.3 0 0 0 13906317.2 111848081.6 5531336.1 24790992.3 8188186.8 1668259.2 14016461.8 11434929.1 23177910 27332072.8 0 30712847.2 29212250.3 0 0 0 34327269.4 22440554.1 0 2550984.3 6609631.7 16443251.2 12031968 13374224.3 35867540.7 1845533 0 24000205.5 0 9164327.3 32215747.1 642670.4 13967173 22821310.9 14537573.8 27397074.1 6953249.4 41916579.4 41820424.4 0 59892433.6 7157438.3 5096443.1 0 51020877.1 0 5784744.3 0 31156864.2 0 39908396.7 22049591.6 11742338.4 113883625.8 7965064.5 32567934.7 16022090 0 40878126.9 6386339.4 0 36742405 58225257.3 47960115.4 24051200.3 29235887.6 53614407 43374073.2 51493087.2 1956143.7 0 209559.2 3809661.7 3608621.3 78141446 0 14843231.9 0 12044333.4 7676053.7 50331488.1 31674557.2 231214.2 46458525.4 34162048 0 25943979.6 7682073.7 228355.9 0 14744881.5 31080023.6 15236128.1 36209261.5 29369541.4 0 71012289.8 0 29447578 33337786.2 0 70413629.4 13336660.6 21865930.9 0 22065806.5 249837.5 6159840.3 5853121.9 31889722.8 32784826.1 61443181.6 0 24373339.2 16455866.8 156425664.6 12888401.7 29434329.3 26131543 17427230.6 33912768 21605760.4 9392969.8 17183323.4 14239301.4 14641250.7 15245456.4 19689103.1 0 11950056.7 9631679.4 31514709 45398611 21471754.2 31219610 17541267.7 26858455.7 17775997 11969322.6 16091083.4 14307194.5 9228857.8 11227771.8 12302240.6 8983534.5 13887803.7 12179688 53024864.6 16080256 16240172.6 17000117.5 13139601.7 31133377.3 23888060.2 18141672.3 133474719.1 18463978.2 11603221.6 18019655.2 21943402.1 16332859 0 74861540.7 0 32217905.5 17572611.4 26223200.9 28206770.3 0 48684767.7 28174065.2 60442190.6 31170438.3 20780755.6 33484647.4 14369394.5 12548954.3 7287400.5 15608392.2 41934343.1 14823715.5 0 0 16522472.4 19011170.7 36502222.4 44718814.2 13660560.5 14125524.9 20421879.2 23511699.2 12106982.6 0 3200762.4 0 20161849 0 0 0 0 14361503.1 18076739.4 7256683.2 23561877.1 0 22466786.8 36128680.1 37302669.9 91610791.1 40882939.6 432.3099_30.5 C05464;C05466 Glycodeoxycholate;Glycodeoxycholic acid;3alpha12alpha-Dihydroxy-5beta-cholan-24-oylglycine;Glycochenodeoxycholate;Glycochenodeoxycholic acid;Chenodeoxyglycocholate M+H-H2O;M+H-H2O Multiple NA;InChIKey=GHCZAUBVMUEKKP-AHBZRTSYSA-N 432.3099 30.5 2;2 432.3191_26.8 7489678.8 0 0 0 12227443.9 15412556 7519748.9 11493249.9 13994316.6 19806694.5 0 10304817.4 16595933.4 10720262.5 12225651.7 24727967.5 14725930.5 0 11586977.7 16283099.9 15919214.1 18471359 0 7657273.7 12695427.1 0 0 0 16513956.6 3682711.2 20620435.2 10597917.2 17631513.9 0 17610597.2 16598392.6 14828942.3 10624971.9 11118290.2 18898105.4 5798920.1 13857022.5 20979494.5 12807478.4 18671653 17153984.8 28721507.2 9650032.4 0 0 0 0 0 0 18694258.5 10411414.5 10543831.8 19410544.3 9830950.2 10918907.9 18985585.7 11307273.6 8601531.9 0 21954623 0 15749598.9 0 13932760.3 20729618.4 10134701.1 24744751.6 10248072.8 23512816.1 0 0 0 0 15856189.5 18265113.3 6511140.1 0 15723917 7578753.2 0 12216282.4 13831639.3 8421722.9 16540904.3 11642890.5 0 8721107.4 11590963.1 10925878.7 13485279.6 16517877.7 15262091.6 0 0 0 0 0 0 0 0 11174533.4 21402260.2 19913578.4 14117264.3 16574264.8 13740224.2 20426452 18402250.8 15750505.8 17210986.8 10279671.9 9855239.6 7933508.9 17468760.4 9605576.9 0 18099283.9 23842892.1 0 7936454.8 9362113 18916098.4 14027668.5 0 13175407.6 9382252.4 16396632.4 0 30968812.6 10416621.8 7707349 12872604.3 0 0 12635014 12020240 16264086.3 11391228.1 8477707.8 16173599 7801887.8 0 0 0 0 0 0 0 0 8539040.3 9083444.7 11274494 0 11684633 16320212.6 13312858.2 10746751 9893117.7 20006027.7 7843562.3 22700625.1 13199333.8 15432158.4 0 0 12605977.2 16132092.2 11040904.7 0 0 9836786.3 14430699 9747590.3 23819720.3 14330066.7 9925612.1 14692853 12514405.9 23252156.1 20952412.4 19546675.7 14600956.3 15925979.4 11786171.6 16881663.9 7039760.7 11700089.7 0 31646926.8 15392852.9 14029819.5 0 0 0 0 0 0 17899658.6 13680388.5 12308021 0 9937059.6 14999507.6 0 12748003 9690755.7 11601459.4 13144633.1 13289622.5 9988653.8 9983343.9 15521980.4 15819723.8 12034639.5 16155714 21213597.6 8238787.6 0 0 10254239 16355891.6 8038217.2 6570572.2 4728348.3 15630345 24086328.5 24497911.4 12223777.2 3734835.2 0 15955923.8 0 12718151.3 14362783.5 18999548.4 15070096.7 25601873.5 12795464.1 0 0 0 14137707.6 432.3191_26.8 - - - - - 432.3191 26.8 4 432.3927_26.8 5890776.5 0 1204498.5 0 4219220.4 1673329.4 3070659.9 3247616 7460117.6 4282891.5 0 3544699.3 2748469.5 3516509.9 2489064.3 1160197.8 3719735 1331114.6 1082639.6 7297237.9 6805667.6 5692740.5 1831841.9 0 4121705.4 0 0 0 3905479.9 0 2255241.2 3527580.4 0 0 0 0 0 2016229 2160394.4 6988924.5 4602271.5 5010136.7 4868061.4 11099293 0 3404338 8077977.2 4546069.2 0 0 0 0 0 0 4484290.4 6678375.3 2479823.6 1928048.2 0 3383788.3 4022976.3 0 6249688.6 2486205.1 3078662.2 0 0 2766132.8 2878137 3412320.2 236134.7 3343938.6 2506731.1 6513633.6 158111.3 0 1358523.5 4316461.7 3898494.1 0 422989.5 3525398.5 1388790.7 6879072.6 3968658.4 6380682.8 8007762.7 3161377.2 2828699.8 5704312.2 2358935.8 5545678.6 2804302.7 4655672.9 2871399.7 0 0 0 0 0 1531081.6 0 13234654.6 0 4970899.4 0 0 1691175.4 5275833.6 0 1622128.3 0 2262374 2962049.3 3541956.1 2637378.3 0 0 3219394.2 4361527.7 1459889.5 0 0 0 7314705 9268872.2 0 2196769.4 3432845.4 3236594.8 4955515 0 0 0 3929213.9 819975.4 2250195.2 0 2640003.3 6755807.6 2715695.5 3351466.3 1605449.6 2467824 4684338.9 7801848.5 0 299295.9 0 0 0 0 1923910.8 0 0 2601672.1 2827189.8 2671401 2395634.6 4792085.9 2230048 2682434.7 2081448.9 2749230.4 1998026.1 2109922.4 3055536.9 3918486.4 0 2570404.1 3321195.8 2639243.8 0 0 0 0 2440787.6 3378739.7 5971038.2 3198889.9 0 3317499.4 3331543.1 2093990.3 3291621.3 1980142.7 0 4091946.6 2449098.7 2856103.8 3959635.2 2423310.6 2147514.4 3576861.8 2748813.6 3707040.6 0 0 18743506.8 0 0 0 2103082.5 3428654.2 0 3039861.3 0 2762704.7 0 0 8838848 5949188.7 4098136.3 0 5177371.7 3821370.9 8095339.1 2120634 4250300.1 0 8692966.1 1578554.7 0 0 4524908 2593637.6 0 3656543.9 5850922.3 5163765 1111829.1 3911921.6 3933328.7 5626547.5 0 5748079.5 1948253.6 4235388.5 0 5629412.3 0 0 1714643.7 0 0 0 3927644.1 432.3927_26.8 - - - - - 432.3927 26.8 4 432.4047_26.1 0 0 0 0 3773117.7 2559907.2 2212584.5 2255201.8 0 4539571.7 0 2146443.8 3557413.4 3048182.5 2146969.8 2809023.9 3136420 3814787.1 3268765.8 3871466.3 4150564.8 2617727.6 2051716.3 2887056.9 2940934 0 0 0 2909077.1 0 3760270.3 0 0 0 0 0 3859948.3 3667270.5 1953076.2 2833594.5 10836263.7 2747036.1 4514210.4 3070865 0 0 0 0 0 0 0 0 0 0 3247464.5 1862947 6963296.6 5016665.9 3197624.4 4254321.2 2880574.3 1478213.7 2866961 3356722.7 2816353.2 0 0 3404840.2 2622717.8 5278612.9 3701015.3 4461534.8 1901544.5 5784626.4 0 0 4367043.4 2859752.4 0 0 2165994.8 2417121.1 2200395.5 2358163.3 1514237.6 0 0 2163447.9 4819728.7 3293346.7 2303600.1 2093054.5 3587147.3 3672856.9 3546175.7 0 0 0 0 0 0 0 0 0 0 4459880.9 0 3541368.3 3629812.6 0 2747770.7 0 1800042.5 1545992.5 2747312.1 1954727.3 0 0 4573605.7 0 2181282.6 0 0 0 0 0 0 2812378.7 4166581 5497181.4 971794.9 0 0 2049217.8 3244605.2 3864377.3 3875493.7 0 5043398.3 0 1518442.5 3826851.2 2492835 2817959.4 4757987.3 0 0 0 0 0 0 0 2972494 3676368.4 3043384 1840957.1 5365432.4 2418982.1 2955463.5 3713408 2627623.8 3120023.5 500711.8 5636494.1 5560071.6 2665421.2 5046429.3 5219640.6 0 3333590 3231746.9 2215473.1 2444367 0 0 3704183.6 4276313.9 2411727.5 0 2421522.8 0 2867841.4 2420026 4682577.3 5012462.8 3599089.6 0 2579313.8 3157292.8 4651357.5 0 2389358.4 4929377.3 2604025.3 5260369 2126464.8 0 0 0 0 0 0 2939969.2 0 0 2844558.9 0 0 0 3594227.3 0 0 0 0 2918735.7 2790683.6 0 2337213.6 3093947.9 0 0 6713417.6 0 0 0 0 2502391.4 0 2954353.5 0 3542100 0 2932040.3 2908340.4 0 0 0 0 2258642.5 2678154.6 0 0 2781652.6 0 0 9378059.6 0 432.4047_26.1 - - - - - 432.4047 26.1 4 432.6919_55.9 211866772.4 125404755 155614010.7 159129804.9 215406631.3 249504126.8 249417137.4 232079176.1 253578521.6 230214354.8 271709199.7 235327281.1 238607915.5 234626154.6 247619234 235890839.6 229561022.6 236561978.7 254243502 239160729.2 241164512 245002872.9 236172196.8 267811244.1 251293211.2 165902916.3 164322706.8 213874312.3 267164088.5 278035697 239238970.1 246193572.8 250216002.7 229377591.2 299036149.2 240638463.5 252632988.7 255487235 238967190.2 236574340.7 271160464.1 241150435.2 254141456.1 222386738 230153873.3 274120843 235275417.6 216019814.7 163022267.2 154322022.9 130368858 153695747.7 201313486.1 202113533.6 237021864.2 250759348.5 226128714.9 231465888.7 262722015.8 244124338.5 260137351.5 278289338.3 259435141.3 231355021.9 258972861.1 297050730.5 244066408.1 230715259.9 270557868 274367364.6 245661137.9 226945961.2 222970752.9 256777544.9 192880768.2 195880344.2 244911135.2 259675862.1 235987733.8 258093853.5 244405981.1 268793215.6 332125827.8 227446858.2 239343556 220068695.4 221847810 238332268.3 239744498.3 205587457.5 264954540.3 225198416.6 190680806.7 251144180.3 228518819.7 229542002.9 223939946.7 157924402.9 151606337.2 100743668 145026711.6 174955483.9 164415974.5 250760036 241899967.3 232784299.9 253344361.3 221523650.2 239974329 270004032.9 259551527.3 242488875.9 254953568.1 238336391.5 264594796.3 219977602.2 248069235.5 224092193.8 228694960.9 226415223.5 217993430.5 263368395.8 234555855 169636480.7 248026602.8 222480070.7 402476563.2 223859619.4 222336771.3 223667682.9 223330046.3 226805092.1 261130248.2 245726361.2 218470259.4 235831649.6 231132070.7 0 230750919.1 230380683.2 236569371.2 233196289.8 226538412.4 215343330 252751287.1 300148214.6 232757643.8 233519941.4 141287769.1 101051211 223206405.4 121975143.5 218913754.8 224214197 235433586.2 243878216.2 223248635.8 217485425.7 198964984.5 258589296.2 234878638.9 230292527.2 236137711.1 238245648.5 266802695.9 306301237 236386927.7 237027810.5 255564204.5 247404877.6 240184270.4 252451852 246836158.2 211685357.1 145786082.5 248440530.4 251843775.1 259464235.9 244169213.8 254090808.4 260404296.3 240586101.1 224198474.3 240959949.9 227595430.6 232602264.6 245114436.5 221242293.9 243478197 234091527.5 226433869 231367736.4 216037805.8 228970738.8 240500719.5 243882476.6 251183198.3 238335983.6 80201968.6 79339191.6 183833400.3 177413717.9 243602840.5 265512309.4 257687051.2 260825712.2 263619635.5 264436953.4 249814300.4 245790425.1 257836437.4 259702910.7 245220180.7 261790242.5 247915315.6 263049375.5 248896492.7 249933546.8 227661820.8 251283691.8 242526058.6 254534570.7 189794640.7 186687686.8 247247335.8 244653542.6 262845021.5 245935929.9 226531554.7 239449343.2 239416737.9 200180041.2 229208209.2 225037512.2 0 228830360.7 222981579.3 246525041.8 239673458.8 237162001.1 236323414.6 238634996 223546320.9 168517189.7 163618672.2 106986836.6 231381283.5 432.6919_55.9 C20123 Dibromoacetic acid;22-Dibromoacetic acid;DBAA 2M+H Unique NA 432.6919 55.9 4 432.8663_60.2 0 25879054.5 12320579.3 11330916.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9398616.1 10263948.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 802182.5 10097440.3 10952907.1 29198972.7 27706506.3 13319900.6 13474012.8 0 0 0 0 0 3186174.7 0 0 0 0 0 0 0 0 0 0 3083637.3 0 0 0 12509529.6 13717780.6 0 0 0 0 0 0 0 0 0 0 2327123.3 0 0 0 0 0 5974463.9 0 2649367.7 0 0 13460466.5 13167095.4 27006153.1 25879027.5 11237016 10793504.8 0 0 0 0 1441564 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11865667.6 0 0 0 0 0 2077960.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12706524.2 12084871.7 27274620.7 24770888.5 8356855.8 11781800.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11000712.8 12564932.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16373737 17070195.5 18798948.2 28257170.3 14298428.6 13641177.7 0 0 0 0 0 0 0 0 0 0 0 1438749.2 0 0 0 0 0 0 0 0 13773132.5 14160609.1 0 0 0 0 0 0 0 5127286 0 0 0 0 1259398.3 0 0 0 0 0 0 13944380.5 12935251.7 26232733.7 0 432.8663_60.2 - - - - - 432.8663 60.2 4 432.9134_62.4 0 0 0 0 0 0 738618.1 0 1466194.2 0 0 0 1166516 723466.8 0 0 0 1488133.2 1101900 1695643.2 0 160224 969906.2 0 305521.6 0 0 0 0 0 1069301.4 0 0 4201127.3 1898562.5 0 663307.6 0 3083453.7 2761633.9 345308.3 1638872.3 2423262.2 0 2929351 423439.1 2009775 0 0 0 0 0 0 0 0 0 0 1460530 181019.3 0 0 0 1668102.5 0 3247453.6 745667.8 0 0 0 557935.7 0 1405721.6 0 0 0 0 4093049.9 0 0 0 0 0 4978408.3 0 794791 0 0 824840.3 772263.4 0 36021.6 0 0 0 0 1139454.4 0 0 0 0 0 0 0 3168478.6 0 0 1938161.2 0 0 1193643.4 0 0 356380.2 0 159847.7 99811 907806.6 0 2575981 0 152299.3 0 943625.3 0 1516404.8 0 1327739.1 0 0 0 0 3396903.9 0 0 0 0 0 0 0 618198.3 0 4605152.8 1798332.3 1687715.5 4397867 0 0 0 0 0 0 0 0 1190607.4 0 1963812.6 0 0 2203606.3 1758552.5 0 0 816999.4 0 0 2901563 0 1151367 707749.1 0 656272 0 0 0 0 1224030.6 581568.4 709381.8 0 2994199.4 769518.3 1052712.1 880780.2 2450530.4 0 1491513.9 2293387.8 1009571.8 1290301.8 1072755.5 0 1674877.7 0 1425548.4 0 0 0 0 13323284 0 0 0 4361186 0 0 0 4514763 838912 0 0 3032607.2 0 0 0 0 0 410595.5 1831716.6 4663517.3 2694698.9 0 3092991.9 0 0 1538450.3 1507496.9 119160.7 0 0 0 84102.5 0 347285.6 0 0 0 0 2349165.2 551231.3 4841541.9 1441783.2 0 0 0 0 0 583802.1 432.9134_62.4 - - - - - 432.9134 62.4 4 432.9183_65.7 22593752.4 20518328.4 25649242 21820563.5 18893849.7 19460810.9 20828176.1 20717303.8 21703615.6 20172196.8 21522190.5 22570806.4 23709789.2 21272498.9 23312808.8 20001875.8 20039167.8 19523074.1 22984539.6 20115086.4 25361882.5 21709986.1 19665132.9 20884912.1 20021356.8 23403809.7 22310687.6 20259724.6 24417237.4 18190598.3 22668581.6 17699644.9 23344883.8 20244769 21114505.4 22075656.6 22826342.4 21787319.5 24985488.5 22572518.4 23274982.9 21194413.8 21929872.2 20543342.5 25704820 23670411.3 23099260.9 20815138.3 21509034.2 23285683.3 22670659.8 17899892 21730800.7 21700441.6 22337201.8 19288541 22153571.6 24685867.1 18805364.9 22060847.7 23551963.5 19476421.1 20920389.9 21960252.9 22005551.8 23223373.4 18789579.3 22592212.9 22240836.1 24824247.1 19800484.7 21462431.3 21420838.7 22792222.2 22258612.3 22757581.3 26954260 23941110.3 20831765.3 23004521.1 22620809.5 23704402.4 24138454.1 20919259.2 21585313.5 18799461.6 23368419 23182382.4 22695983.9 19772961.6 21337190.1 20792452.4 21803031.3 19274992 20341061.1 21173677.2 23842623.4 22923956.7 20599967.3 21845900.3 20156026.7 21195217.9 20546275.1 21466189.2 21780341.8 22604303.4 23579495.3 24362443.7 20703763.9 22184344.9 22578163.9 22868460.3 24217871.8 21225817.6 20329563.2 22916042.8 23817894.6 22160209.3 21767114.7 21274092.4 19434694.8 22484076.6 22303213.1 21673573.9 23110263.1 22486408 18938791.1 21899055.4 22359943.7 22476078.2 21804317 22855304.1 21239038.1 22970202.9 22259980.6 22510138.8 22245518.8 11232513.4 21981705.6 22240257.3 22146478.5 23363073.2 23426843.6 22025798 23173520.9 23334549.5 22056214.7 21892052 22191096.8 20268065.7 19744552.5 18460397 20250436.2 22351140.3 18906654.5 20735368 20627918.1 22682380.4 22934550.9 21176404 20995436.4 20524147.4 21076299.3 21861750 21328581.2 24116760.2 22537369.8 22298956.6 23676716.9 21421430.8 23102809.5 23172215.5 22718352.3 21517751.7 20282954.9 24440040.6 24363962.2 24013142.6 23455791.3 22466858.1 23321049.4 23152199 22313784.4 25466149.4 23803048.2 21437849.3 23120647.7 23463518.2 22764561 21610393.4 22765948.8 22958267.6 23992284.5 24222732.8 22720910.5 22603890.5 21057884.2 13746158.7 20556249.4 20940225.7 21293617.7 21088505.3 22210328.8 20380270.5 22606334.6 23479322.2 21684991.5 24153804.4 22928870.3 26182264 22527146.3 22695804.1 21462127.6 21952434.1 22693061.1 22237929.7 24128214.2 23675444.5 22161119.6 23348899.5 22734340.6 21300669.9 22181729 21243991.2 22398338.7 23453153.2 22094214.5 22702579.8 22676319.7 22975494 24242682.3 22312818.4 23035950.3 21433994.3 12059970 22760108.9 21731814.2 23470931.4 22546310.4 21178450 21453846.1 19416676.8 21597523.7 21088680.6 19777731.5 19627312.8 21686705.1 432.9183_65.7 - - - - - 432.9183 65.7 4 432.9875_65.3 0 2800758.1 0 3420354.6 2605821.6 4681387.8 2710741.5 3896091.1 3266326 2511540 2202642.2 3096391.8 0 0 0 3314315.8 2615814 4509343.9 4863960.9 3016746.6 3133497.2 2338098.9 0 1542325 3401582.7 0 0 2594529.3 3406683.8 3072431.8 2798951.5 2785930 0 0 0 1756814.2 0 3310566.5 0 0 0 4048453.8 0 0 0 2104707.8 0 1658644 2940689.4 0 0 4064115.3 4932479.4 0 0 0 2715300.8 3015478.8 0 2689360.7 4095222.1 4682614.3 0 0 3927020.6 2764573.6 2883497.4 0 0 0 3746259.1 2749746.7 2952418 2165168.1 2451411.8 0 2302852.3 3041232.3 2774725.6 0 0 0 3065310.3 2254882.2 0 2871695.7 2405463.3 0 0 1428234.8 0 2954553.4 0 0 1862673.9 2617352.9 0 0 0 0 2929699.7 0 0 0 2518363.4 4051947 0 0 0 3192272.7 3133024.3 0 0 3852915.4 4206082.7 0 0 0 1958198.3 0 2819705 2735863 0 2359601.3 0 0 0 2591264.5 2806278.6 2130176.2 2694030.6 0 4184610.7 2347564.6 0 0 0 0 0 0 0 0 0 2628795 0 0 5329807.3 0 3676829.5 0 0 0 4025621.5 0 0 0 3039271.1 0 0 0 2453432.5 2252411.3 0 3051533.2 0 1940397.4 0 0 0 3666308.9 0 2282472.6 2557562.5 1936144.1 0 0 0 0 0 0 0 0 0 0 0 3669048.9 3543263.1 0 0 0 0 0 0 0 3374385.9 0 4732319.6 0 0 3067129.4 0 0 0 2522130.5 0 0 0 0 3690789.5 0 0 0 4353575.9 0 0 3797618.6 0 0 0 0 0 2895216.6 0 0 0 4108572.2 0 2537784.4 0 0 0 0 0 0 0 0 2715562.1 0 0 2321870 0 2708025.6 1822522.2 0 0 0 0 432.9875_65.3 - - - - - 432.9875 65.3 4 433.2415_26.7 51384264.4 93789310 24741579.7 29442976.1 69494524.4 91880544.8 66313943.6 118517636.7 105010573 91727373 70038710 80243534.1 66662989.2 109003744 92907409 73738338 91914255.6 103489405.4 61150381.5 104844013.7 82406541 85669040.2 109143782.6 58868165.1 307208598.4 37946453.3 35043632 132442792.9 74039709 156473246.4 135145120.9 91570992.8 81526770.7 81098143.9 78312293.7 86996949.3 134348497 90633237.5 83303690.4 96549851 67539719.5 68995962.9 83593384.3 73865871.1 70245248.5 79173885.8 63668886.2 48126632.2 34106739.7 31129251.3 78790241.7 77795450.2 59698061.3 57649448.4 91642206.9 75902015.5 92519057.7 83563362.4 84968772.1 92639965.4 93262329.7 109035766.6 78147133.7 88363010 96335413.4 85097567.4 69008386.5 74863038.4 69901152.8 147735068.2 111638565 118569162.3 67019634.1 85530519.9 48380321.7 46859085.7 358154408.9 65487692.3 96957259.5 99109615.8 101751523.2 90568453.4 90164689.5 76857729.7 58619174.3 64907942.5 89476172 71260545.7 119149899 72339809.4 76723263.6 82689786.9 104994734 83899780.2 61480105.7 74489535.1 82022222.1 47315999.7 43411245.3 96106456.7 50139313.4 52581381.3 53003065.7 82535918.4 101356948 81060362 88879023.4 99606824 85376954.1 184393655.1 83952196.7 101316185.5 137448071.3 108075266 82942018 74712471.4 34601238.6 111999921.8 96808605.4 63696708.2 97195378.2 66999065.2 64014711.8 22102399.1 80547505.6 52087778.9 77504656.4 121429721 61158927.3 62336597.5 74981209 76318671.6 69052038.3 159705884.5 97647283.2 105044854.3 94526470.4 0 221624497.6 64372591.4 104361974.4 73354246 68115698.6 140648404.6 71428907.9 83274777.2 34876668.4 42907222.9 58766264.5 69812682.3 34618158.7 49293165.8 89692526 87140989.5 68846852.4 115489286.1 66979110.5 244316886.7 56784014.6 76496677.2 85763762.7 72899364.2 81559818.5 115334556.7 74196450.9 89099443.7 70451294.5 62697515.1 95500373.5 83362635.6 86385400.1 67511761 87002055.6 44027924.9 54870521.1 61583395.8 102911281.2 113331279.7 80826439.7 110138397.5 86999712.7 98749414.6 85065833.2 88979974 141946353.6 83558344.6 84216272.9 83945939.3 304297682.5 89849186 64125715 92534243.6 87108870.7 70712567.8 74129847.2 66158618.3 50753803.1 44546313.2 68083106.4 100793783.1 86118332.2 72530760.6 46601023.3 103043581.4 114465235.1 55076549.7 96672432.5 107632372.3 77068203.3 55029333.7 155303476.9 59681444.3 72146557 130615407.9 63964024.7 76287095.3 52018010 80214701 86683615.6 210170551.8 108231639.1 71632375.5 897774.9 0 98243071.4 85842877 120780900.9 66068540.3 109651790.8 99778987.2 137381051 84760495.8 98770892.3 107300251.7 31758003.9 79046620.1 53609395.7 141291523.7 121652291.2 70509418.5 81953512.8 52412819.4 148398875.2 30311015.1 27897480.8 87363385 43262817.4 433.2415_26.7 C07777;C09249 Buclizine;Usambarensine M+H;M+H Multiple InChIKey=MOYGZHXDRJNJEP-UHFFFAOYSA-N;NA 433.2415 26.7 3;3 433.313_30.9 3379168.7 0 7430483.4 3414870.3 0 0 12515818.4 0 2148205.4 0 0 3380601.4 0 0 0 0 0 0 2904485 0 0 13765744 0 2450940.7 0 15209446.3 320169.9 0 0 0 0 0 0 3729484.2 0 0 0 1702535.8 13953054.5 0 0 0 0 0 2076376.6 0 0 0 5598769.7 7249566.1 0 0 1804395.7 5123344.7 0 0 0 2616184.7 3424191.5 0 0 6188707 0 6309078.6 5715348.3 0 0 0 0 1469964.5 0 0 5848342.7 1475186.6 9657856.6 10080921.1 6678136.1 8488130 0 0 0 2510663.1 0 0 0 2336463.9 0 2349879.7 3662589.6 0 6650713.7 0 1448411.8 3100921.9 0 3256582.2 0 22518269.6 8383446 0 0 25873404.8 0 8618798.2 6723331.8 6519100 0 0 0 0 0 894039.9 0 0 0 0 1849090.4 2904721.4 6721641.7 843043 6038012.1 0 0 5032311.2 0 0 0 4706494.3 4279538.8 0 4935216.6 0 0 5699667 0 3016057.7 4170908.5 0 1522026.9 0 0 0 549391.5 0 0 1651886 19963115.7 0 0 11450500.9 7180347.2 0 2360938.1 0 4585506.2 6133340.4 3206466.4 5874238 5202415.6 0 0 2076839.3 0 1691833 0 0 0 692637.4 4028755.1 14719669.6 4498322.8 10775934.6 2794458.5 8819150.3 1014042.4 0 0 0 0 0 1240986.1 0 0 0 5450597.3 0 0 0 0 1156171.9 4458047.1 0 26713367.1 0 0 3324466.3 20119872.6 3024905.4 0 10079010 35638445.1 6196299.6 3494961.3 4277003 5400177.3 2265802.9 7077417.8 0 5254566.8 3879275.8 0 4458864.7 4784259 3505425.1 0 0 0 0 0 0 3137506.8 3088449.5 5988951.9 5597838.7 0 0 4073380 3553976.1 2503085.4 1712525 0 0 0 0 0 0 4452750.5 0 2632231.2 0 4842071.7 0 4725582 15163064 6066122.5 0 2413110.4 433.313_30.9 C16146 44-Diaponeurosporenic acid M+H Unique NA 433.313 30.9 3 433.3301_27.9 6509122.2 25765724.6 7285821.8 6995693.8 12386075.5 15903366.7 15019231.9 11982010.7 13868579.7 19385907.1 9497115.1 15942304.3 8957926.2 8919286.8 13711577.6 16606137.3 9568569.4 15717944.4 11542469.3 15870189 19065499 27277115.9 17248338.1 12883464.1 13387713.7 6701647.9 19048683.3 13548376.6 12797989.3 8213168.2 13089104 10628572.3 17786687.4 12762830 10627897.4 14025298.2 12927520.8 11911581.2 23134365.1 33170394.5 11303411.9 20521163.7 16573527.7 12710044.3 15277623.6 58472335.9 18930784.9 14056860.2 1659031.5 4754334.2 67867767.3 42238342.8 8574254.1 8516084.6 19156484.3 10823738.6 10950915.1 11053062.6 9395297.9 16012999.8 14303587.1 16999847 10985336.8 15968384.3 15685193.4 18574492.5 11902273.8 15253349.7 12394016.2 13633627.5 14132579.2 18307836 14556991.3 16449893.6 21413636 10624198.3 19822314.5 17037462.4 11820273.3 11007080 6735504 15633255.3 9367641.4 10302882.6 11597142 15695955 11762111.5 12142501.3 15249382.3 10572820.4 20753096.5 12596385.7 12472184.5 12944714.9 8309344.2 16042382.7 17420083.2 18937240.4 9621336.3 84800237 54276799.2 30178716.8 34779313.6 8701921 18017432.6 15893889 10213790.6 10761668.9 11191970.9 10630264.3 6483454.5 22065857.5 7819763.8 9494137.3 16634272.5 7399802.5 14010708.4 15290133.5 14808265 14023466.4 7761801.6 18380416.1 20459803.2 19974973.1 19111854.3 8524358.4 6623348 11862144.6 11530984.7 11252859 13259849.6 18788461.8 17889073.1 24480106.3 14901349.2 10875898.1 8780297.7 0 27821417.3 13779180.7 15398836.5 10974848.6 10993549.3 8651588.8 20741436.7 5214041 23319672.3 43448635.9 34900826.8 30711561.7 9685948.6 39540533 79307114.7 5368395.7 12121125.4 19724760.9 12404323.7 14730496.3 12455237.6 11048754.1 16259041.8 13098054.8 10423547.4 15756689.1 11437139.6 18697519.4 13300448.8 11503843 16078250.1 13150842.8 12245147.7 20414461.5 14926817.8 11718148 6525231.6 9406274.6 15584001.1 10796654.3 14601771.4 11427153.7 16513724.1 14217470 11469722 12332388.7 21624419.9 14728235.7 11138913.6 14903914.7 10812414.4 13965802.7 11912555.6 13259381.8 39369601.6 16427373.4 11068691.3 10500236.4 20014160.1 4861593.9 33766734.2 23130302.1 69766472.6 33515197.2 12665890 24957278.7 17393940.3 21001029.2 16598924.2 17498114.4 15184953.1 8678271.4 17619462.3 14302953.2 14272848.8 12815486.9 5860926.6 10606185.6 25277514.9 11229646.5 6515311.4 16305401.4 16248282.2 14395294.4 7912640.4 0 19048528.1 15141944.8 8474016.3 5561206.1 8238519.7 15547065.3 13647635.8 19360495.6 11760799.9 6301639.1 807561.5 8347545.5 10382218.5 14243590.3 35341539.1 16696585.6 11839697.3 21681054 11509049.4 0 5947622.9 0 10832549.7 433.3301_27.9 C08899;C16494;C17003;C17335;C18231 Gitogenin;3beta5beta-Ketotriol;222-Dideoxyecdysone;Neogitogenin;3beta7alpha-Dihydroxy-5-cholestenoate;3beta7alpha-Dihydroxy-5-cholesten-26-oic acid;Calcitetrol;1alpha24R25-Trihydroxyvitamin D3;(1S3R5Z7E24R25)-910-Secocholesta-5710(19)-triene-132425-tetrol M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;InChIKey=GYJSAWZGYQXRBS-BJGNZVHYSA-N;NA 433.3301 27.9 3;3;3;3;3 433.3525_26.7 15662986.5 11517177.8 6147611.8 7798226.3 18800161.2 13684982.4 12552134.9 17663694.4 14296290.7 20124054.9 9672549.7 17204025.7 18117077.4 15922121.9 13982657.3 21547542.1 16391651 17163520.7 15875729.4 22286997.2 24598388.6 19496618.8 13700440 15249920.3 21534317.5 0 4745068.4 15695887.4 17707607.5 10335398.2 22791608.8 14803646.3 12637694.7 23134524.8 14556135.3 15118957.4 19842731.2 21283583.3 16513084.1 18016545 13071482.7 14792847.6 18543568.5 22473991.2 17711557.4 13228776.6 19971684.9 12994227.5 10132955.4 9608435.6 0 0 6362590.4 10362164.7 18076114.3 14618174.5 22744309.1 22618673.6 13153117.9 18636398.1 16863172.1 17661168.7 16347041.3 17914512.6 16440921.9 20335596.2 10418406.9 19463856.6 16533996.8 24005078.8 17977062.7 19991095.7 16137166.4 22524066.3 7106682.5 0 11699850.5 18593259 19429853.7 24158931.4 16759189.8 14125751.8 18458249.5 15056707.8 13938009.5 9575607.1 13235016.6 15774938 17762944.7 17344254.7 12478786.6 19184282.3 16077575.4 16561531.7 17507298.4 17685858.3 17062237.6 5947279.1 6127662.2 0 0 0 0 17800472.8 23608817.3 20702559.5 21576729 15598262.1 23819059 18098587.8 14615346.7 17594592.1 13699402.9 17519268.5 15141023.8 13082377.6 15874141.6 15198872.6 15269853.3 15097411.4 11496880.9 10518320.5 12042924.1 0 17349663.3 16493337.4 12960413.1 18599758.7 18164961.4 19492246.3 13887821.9 13637953.6 12413879.5 15233551.1 20469583.2 23509986 15932276.7 0 17328523.7 18084454.6 14714653.7 17575261.3 12838079.9 11757916.2 13076875.5 17005874.9 0 0 0 0 0 0 13416972 13047826 11850218.6 16899380.4 18184759.9 16831875.5 17734894.5 18854813.5 14625854.9 13134802.5 16078206.3 28219729.2 14603178.3 17737881.1 22713720.7 19675938.5 11271185.2 17103848 18429637.3 14398880.4 13927919.7 5457546.2 12644670.3 14293476.8 20982608.5 14764016.4 21790541.9 17166927.4 12900530.6 13299485.1 18835621.3 22562410.8 22669371.4 19419807.1 19319608.8 17261494.2 13472223 18697735.5 16067789 16086073 16225095.7 18657377.8 22839114.3 13700140.4 3224232.4 24896386.8 0 7029337.2 0 10969160.5 16124826.3 9224044.5 15217349.8 15949955.4 15938077.3 16479421.6 13047707.9 18204677.6 18484014.5 13271641.7 7911498.5 13616902.9 19902149.1 15059786.8 13633821.4 15900034.5 19525684.9 17490589 19658948.4 16659202.5 0 0 7747475.6 16498311.5 11918694.8 14051131.7 26150330.8 13035595.9 21522191.1 17886136.1 14462878.7 21506727.2 0 17798839 10780387.7 19468953.3 13639705.9 16954971.4 16124702 23415207.7 17211755.7 0 0 0 20151122.5 433.3525_26.7 C08317 12-Hydroxydodecanoic acid;omega-Hydroxydodecanoic acid 2M+H Unique InChIKey=ZDHCZVWCTKTBRY-UHFFFAOYSA-N 433.3525 26.7 4 433.3677_25.9 0 0 0 0 0 7266049.7 5238565.7 0 8488244.1 0 5330651.9 2600129.2 0 0 3055062.9 3641679.5 0 5006318 7072012.2 0 7347895.9 0 3766336.6 0 0 0 0 15449598.5 4401546.6 3961985.6 0 3967920 12415515.6 0 0 7946350.8 2267855.1 5000097 0 0 3639580.6 4247279.1 5616868.2 0 6218154.6 7929212.9 5930357.6 4595530.4 0 0 0 0 0 0 0 0 0 1574375.8 0 3222349.7 0 4694479.8 0 0 0 0 10827495 0 4648887 0 0 0 4309023.9 0 0 0 0 0 0 0 0 0 0 0 9020673.8 10405249.2 10517356 0 0 3432254.6 0 0 8373345.3 0 4434549.8 3883955.8 6799530.6 0 0 0 0 0 0 4436220.5 5125858.1 1765062.6 0 0 0 5344957.2 0 0 0 0 6990406 0 7813150.3 3473766.2 2862776.3 9681681.7 877255.8 10684450.7 7519716.6 0 0 4085379.1 0 6980585.2 5479754.1 0 0 8563065.3 3332618.4 4885836.7 0 0 3188115.5 0 6133198.6 0 5001120.9 0 0 0 9766734.2 3090247.4 0 0 0 0 0 0 0 0 2715909 0 0 0 5503977.7 0 0 4307082.4 0 0 0 0 0 0 9545328.3 2156787.5 0 0 0 0 0 0 0 0 0 0 11542296.8 0 0 0 0 0 0 0 0 0 0 0 0 0 5644290.8 4427321.8 0 0 0 0 0 0 0 9352335 0 0 4379469.1 0 0 0 0 5002416.3 6728729.6 3509721.7 0 0 7416732.4 0 0 6213468.7 6451458.6 0 0 0 9137822.4 0 0 3571388.1 3663297.6 0 0 15403765 0 0 0 0 4151052.5 0 4820990.3 0 2883603.3 0 0 0 0 0 0 433.3677_25.9 C15790;C15800;C16252 Cathasterone;3-Dehydro-6-deoxoteasterone;(22R23R)-2223-Dihydroxycampesterol M+H;M+H;M+H Multiple NA;NA;NA 433.3677 25.9 3;3;3 433.8553_55.3 0 0 0 0 2379652.2 0 0 4949881.7 1304847.4 1544559.3 0 0 587138.4 1860469.4 2475734.1 0 1359535.1 2882817.5 434103.1 0 0 1905560.5 0 0 0 0 0 0 6946206.9 0 586437 4756341.8 1613788.2 11103648.4 3614928.7 9039254.9 0 8901447.5 3697100.8 0 0 0 3720845.8 0 0 5486134.9 0 0 0 0 0 0 0 0 0 888642.2 0 846005.1 0 1065891.2 1932169 7201506.5 1579005.6 0 3543250.8 0 2012757 0 0 0 1947486.6 0 3937901.4 0 0 0 0 4808083.6 656370.5 8967527.6 0 0 0 0 0 0 10393910.2 9604555.4 6192975.9 0 0 0 0 0 0 631206.7 0 0 0 0 0 0 0 0 596277 0 1131480.4 2970017.4 0 0 0 11081635.9 1024074.6 0 0 5500441.7 0 0 0 0 1003957.1 0 1076988 0 0 7657554.9 0 5356760.7 0 0 0 0 0 3309767.7 0 0 0 0 0 0 1005923.7 2724736.2 0 0 0 4967458 0 0 0 0 0 0 8034401.2 0 0 897238.4 0 0 2695902.8 2682891.8 0 0 5586448.9 0 1548192 769706.1 0 0 0 0 0 0 8503353.4 0 0 0 689763.6 7799902.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3770421.1 0 0 0 0 0 0 0 0 0 0 4096757 13466684.3 0 0 777135.4 0 0 5308655 0 0 0 0 0 0 0 0 0 0 0 0 0 3542686.9 2151091.3 3125146.1 0 0 0 0 0 0 0 0 0 2301979.2 0 0 3908523.9 0 0 0 0 0 0 433.8553_55.3 - - - - - 433.8553 55.3 4 433.8672_54 7214132 0 0 0 10743184.4 2802530.5 6218141.7 0 3182899.3 2529591.4 0 0 5045293.7 4890473.4 4189724.8 3572048.7 5522753.3 626420.6 1999549.7 3934586.9 5422578.2 2636388.3 1590861.1 0 3194891.3 6589046.7 0 0 8397156.9 1985602.3 2968660.3 4824974.4 2428971.2 2836750.5 4883313.1 2475408.1 0 5501925.1 2457304 4530021.1 6570633.1 4000299.1 592665.5 6330428.3 2595795.7 4945162.2 7712843.9 2139213 3262180.1 0 1815886.5 0 0 0 6712852.5 3750851.6 4573223.1 2144260.3 2499177.4 5843627 8251783.8 3869887 2582146.4 2782833 0 8078796.6 6974543.7 0 4119373.8 5415399.1 0 4121555.8 2919719.9 5951224.7 0 0 838340.6 0 2805233.4 0 6176277.8 0 1858818 9037944.1 2934536.9 8395099.9 0 4488844.1 3707958.2 2215160 1201648.8 4672276.1 3113446.1 2856963.7 694093.2 4176409.8 0 0 3555880.5 0 0 0 0 0 5186670.2 5132723.2 1605970.8 2176675.2 2210769.9 3385265.1 3466318.7 3421000 3037859.7 1023829.4 8980318.5 1744062 5765972.7 1745538.5 1728777.3 0 6736617.8 0 4193305.5 0 2234816.4 3664920.8 2566349 2353037.1 3986778.1 5010510.5 6253704.1 7252029.9 1278100.7 5640704.2 6115893.3 4655200.8 10250633.2 0 0 2803833.7 3265188.6 5159920.5 3943858.2 4353209.2 3753924.1 2661609.2 7252005.6 540048.6 0 0 1186515.2 2378776.8 0 0 1548447.3 0 6126688.2 4956634.7 8705604.2 1950362 5456281.5 3734956.6 2627600.5 3892628.6 8077953.1 4178850.5 4474835.3 3421900.6 0 5201402.1 4948191.4 1541306 5368014.8 1363317.7 0 0 6263424.7 7691759.9 0 0 897508.4 5089334.4 4369407.8 1396694 3097083.8 2304534 3399918.9 3517210.4 4572867.7 1060840.1 4771737.6 0 5019147.5 8959679.5 0 1840381.2 0 0 0 0 0 0 1838861 6499023.9 4235050 1876526 7576122.8 4573901.9 3767535.2 6440564.5 4226714.2 3664533.7 3255671.7 0 2802798 4689139 2968981.8 3492075.3 9069860 0 2099538.1 2710165.8 0 0 0 0 3527053.1 4288849.8 0 0 2833239.6 4524626.4 1261689.5 2855502.4 0 7481222.2 2109557.8 3794167.8 5249554.8 3832268 6199265.9 1143570.2 1124291.8 5087030.4 0 1493437 9776654.9 433.8672_54 - - - - - 433.8672 54 4 434.0001_64.4 2466463.8 11391645.4 0 0 0 7084390.4 0 4177784.4 10424966 0 0 610117 0 2733714.6 0 103278.8 0 2980254.9 0 1379190.4 1483941.2 849439 0 0 2096501.3 59270.4 0 0 0 0 2545178.7 3135488.2 0 0 1132093.9 0 0 0 557261.1 0 0 1696950.8 1141035.5 0 1200232.8 0 9339842 5229279.7 0 0 2014962 0 1699638.8 0 3559939.3 0 2218300.2 0 2834707.1 1909919.6 0 17954970.5 0 0 2591549.1 2074868.6 0 0 0 0 2796521.7 0 0 0 0 0 0 0 0 2924930.7 1224067.9 0 5541824.4 0 1037148.5 2104599.9 0 2839022.2 2840159.2 0 856209.2 0 3836453 0 0 1377097.2 0 0 1787037.8 0 10264883.2 0 0 9910678.6 0 0 3213848.5 0 0 3860600.9 0 805694.8 1545947.7 3545082.5 0 2065307.2 0 0 0 0 0 0 1301807.3 446240 2003316.1 4221673.7 0 658349 0 0 0 11349056.7 2482685.4 2331308.8 1064189.4 0 1701074.5 0 347159.6 0 1114653 836638.9 10983522.6 3746660.4 959768.1 1931128.8 0 0 1405469.9 0 1239624.8 0 0 0 2791091.5 3544392 0 15529273.6 3231313.5 1098384.4 3586150.1 1715849.9 2185561.2 1827259.5 6199786.4 12084342.1 533387.4 4395607.9 0 0 242807.6 1029084.8 3703121.3 0 0 0 1998521.9 0 2892728.7 8964892.5 649699 1457022.7 3476664.9 0 1183409.5 1462611 1980480.9 0 2160709.1 8040585.2 1001740.8 2754012.7 0 0 2321576.6 0 2131753 0 0 416113.6 0 4996661.4 16604 0 2427662.6 770372.3 7993845.9 1537832.2 8091393.8 0 0 2801627.3 2936434.7 0 1241670.4 0 7742300.8 2163576.4 195429.9 0 417193.7 15156652.4 3435633.7 183803.5 0 2737098.2 2237663.3 1430258.7 3260579.6 0 0 5269511.8 0 0 3168841.5 0 0 2891567 1513660.2 0 2331043.8 0 0 1113183.5 0 0 0 434.0001_64.4 C12685 Cyclothiazide M+2Na-H Unique InChIKey=BOCUKUHCLICSIY-UHFFFAOYSA-N 434.0001 64.4 4 434.0847_46 1494228 0 1267945.9 884242.7 2714918.2 6343577.7 3041811.4 12279518.9 1339197.8 6335561.1 541239.7 2988901.2 2763170 2407141.3 2635421.3 1981678.3 2706689 1404499.8 5295480.8 3047608.5 3030378.3 2872254.9 2112804.8 2966245.1 1964057.1 4993146.7 0 2921285.2 3159217.1 2004623.1 2277698.1 2784401.2 7346302.8 4737292.2 6027419.5 9450063.2 2433258.3 6845576.6 1750831.8 1667257.3 3322253 937697.4 2672149 1819662 1820102.7 2705325.5 2394126.2 3490730.2 1173473.7 4319360.4 0 0 0 0 3331124.2 2633064.7 2913295.7 2949659.3 2272722 2138469.7 3034613.1 12205849.3 2687796.6 4936759.5 0 1310696.3 2069272.6 3344302.8 3767659.5 2863237.6 4176991.3 2931464.7 1957588.3 4004816.1 1334371.3 7922233.2 2670381 2897395.4 2673226.7 2236173.7 1781366.3 7441113.9 0 2294281.1 2980324.9 1643360.4 2954994 0 8059665.4 4081548.6 1356183.2 1267651.9 2004799.6 1224880.1 2439513.3 3553583.2 964958.5 3043536.1 0 0 0 0 0 991327 2356419.3 3572401.2 2325815.6 2747458.9 6632381.4 8010943.4 2204510.9 2911361.6 3586281.3 6294824.9 8974067.4 3516273 1254313.1 2293785.8 871992.1 2559606.3 1243480.6 3157761.5 700613.5 0 3034577.9 3607017.8 1849558.5 2442213.2 2566351.7 916774.5 1668067.1 4511556.2 1987927.1 7598066 2573809.8 0 1393907.5 0 992446 557723 1480276.7 0 2310161.6 5221053.3 0 0 0 0 0 0 1649670.4 1302523.5 0 1946987.9 2913686.5 1775172.3 1857503.6 2904100.2 6060421.8 2623043 4785474.2 637230.7 1586905.8 1831673.1 756330.7 0 0 1258224.8 2760876.4 5712953.1 1540340.1 1151141.8 957627.1 1410617.7 0 0 9082600.6 3301665.4 8878239.1 3925792.4 2630891.7 6653674.6 2146818.4 0 4636937 5027521 0 2110630.5 2621198.4 0 3010451.5 2747577.8 0 0 0 2278205.3 0 0 0 0 0 0 2024161.8 2189571.7 2257103.5 2125048.4 12853494.2 2374031.7 2094234.1 2077002.7 5164561.2 3344745.3 0 1696917.2 6965802.3 2335767.6 5805759.1 0 2050174.1 4459937.7 0 2092886.8 0 0 2454572.8 0 4594216.7 1656553.7 1316501.5 1685723.7 3628968.6 2856142.3 0 1225486.8 0 1997940.7 0 5447198.5 1696868.9 0 1755969.7 3858900.6 2758528.4 0 0 0 0 434.0847_46 C06433;C19041 5-Benzoylphosphoadenosine;Flubenzimine M+H-H2O;M+NH4 Multiple NA;NA 434.0847 46 4;4 434.1008_99.5 0 0 0 0 804395.2 618133.7 599196.5 503270.6 8462581.8 0 6832884.3 561806.9 748671.5 600447.3 562403.1 602311.3 618848.3 612636.6 0 606417.6 2947494 2858892.6 658739.8 3677136.9 661903.9 0 0 628011.5 768322.3 710768 1521052.7 842666.4 0 587582.2 682277.1 0 596556.3 3126854.5 2111549.9 4149319 759192 3816740.2 613786.2 859896 770559.8 872804 952530.3 970997.8 0 0 470531.3 0 0 0 1143546.1 1106706.8 723824.6 876590.9 2017732.4 1214576.1 1351252.5 3251240.9 1534043.5 895199.8 1104247.2 1198844.4 761875.9 3536080.6 1536208.1 1168421.4 650178.6 827399.8 724231 964386.4 0 0 1086873.1 964662.8 926438.1 8032310.2 837561.8 1213305.1 1398906.1 803678.2 927050.5 554801.5 636376.5 887788.7 749415.3 524337.6 847043.8 687968.7 666773.5 1328656.6 6987642 611798 568356.2 0 0 0 2306145.6 0 0 0 883837.4 756860.6 695919.3 716299.9 1557581.4 4056180 807413.1 644319.4 673618.4 639878.1 7912686.3 632337.6 452296.1 593504.1 619679 590231.2 4693865.6 548334.4 3692934.6 0 622396.6 4558246.8 1189388.1 699959.4 485919.8 510628.3 586258 3974391.4 659007.6 573692.7 639013.2 0 0 0 455180.8 642091.5 515478.4 0 415339.1 413545.1 453942.4 0 0 0 0 0 0 0 0 3816513.8 3894849.3 0 214343 185822.3 110898.5 380848.1 4342688 219644.9 350386.6 3058910.1 1594758.5 406650 259033.6 0 267468.9 154195.5 387220.4 508030.5 0 0 0 3883011.9 224150.7 5214984.8 0 0 4402088.2 3449193.7 0 2371103.7 80877.4 124260.3 124250.2 3474849.6 5251069.4 3110201.4 115754.1 1816843.8 97247.3 0 2819498.8 0 0 0 0 0 0 0 330399.4 659773.1 452823.6 369231.1 4561508.8 0 589025.2 2537896.5 408153.4 412004.1 512949.9 330841.7 3724072.3 344020 385058.8 294788.2 395094 0 422458 0 0 0 4472796.6 361714.3 0 3777403.5 283550.8 6619891.7 320531.5 2690276.9 354918.4 337688.6 0 342093 0 3297598 3045795.9 3479030.6 345527.9 316052.9 4416502.1 0 0 0 418954 434.1008_99.5 C02451;C03069;C03345;C03466;C12201 Pent-2-enoyl-CoA;3-Methylcrotonyl-CoA;3-Methylbut-2-enoyl-CoA;3-Methylcrotonoyl-CoA;Dimethylacryloyl-CoA;2-Methylbut-2-enoyl-CoA;trans-2-Methylbut-2-enoyl-CoA;Tiglyl-CoA;(E)-2-Methylcrotonoyl-CoA;Methylcrotonoyl-CoA;Methylcrotonyl-CoA;Tigloyl-CoA;2-Methylcrotanoyl-CoA;3-Methyl-vinylacetyl-CoA;(-)-6-Acetonyldihydrosanguinarine;6-Acetonyl-56-dihydrosanguinarine;(-)-8-Acetonyldihydrosanguinarine M+H+NH4;M+H+NH4;M+H+NH4;M+H+NH4;M+2Na-H Multiple NA;InChIKey=BXIPALATIYNHJN-TVCSPYKZSA-N;InChIKey=PMWATMXOQQZNBX-APMDNKNFSA-N;NA;InChIKey=ONEHMWWDDDSJBB-UHFFFAOYNA-N 434.1008 99.5 4;4;4;4;4 434.2071_28.3 774583 0 0 0 2870298.2 2002310.2 3054377.8 0 5789520.9 7703498.4 0 2912312.2 2513757.6 2435591.2 4014744.2 1566203.6 1649073.8 6014827.6 1842875.5 0 1619095.1 2078851.6 2346341.4 1668582.8 0 0 0 0 2149315.9 0 3717768.7 0 0 1057166.3 1062590 0 0 2660436 3828446.7 5238138.3 2724324.1 4145654.5 5504413.9 0 4169943.3 2277350.1 1725071.2 2480771 0 0 0 0 0 0 0 2936393 0 0 0 0 0 0 3555901.1 0 0 0 0 0 0 0 0 0 0 1800203.7 0 0 0 0 2948881.1 0 0 0 0 0 1042448.5 0 0 0 0 0 0 0 0 0 0 2962667.3 2881810.2 0 0 0 0 0 0 0 0 0 6448987.4 0 2426978.1 0 0 0 2941488.9 0 0 0 0 0 0 1289074.2 0 0 2389403.8 0 2192771.1 2482544.5 0 0 0 2976562.3 0 0 3347605.7 0 0 0 5227515.8 0 0 1708449 0 2504693.3 0 0 1248067.4 1925260.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1681265.6 1731622.2 0 0 0 0 0 0 0 0 0 1613386.6 1789655.8 0 0 0 0 0 3456708.7 3008612.8 0 0 0 6913008 0 0 0 0 0 0 0 0 5156920.3 3142777.7 0 0 0 0 0 0 0 0 2362913.9 2015017.1 3148549.6 2408675.4 0 1295530.1 3212746.3 0 0 0 2588659.6 0 1700369.8 1822103.5 8092336.3 6562969.6 0 4899651.5 2976799.6 2126098.1 0 0 0 0 0 0 2118730.2 2587484.2 5222579.6 2762523.6 0 0 0 2053873.2 0 0 0 0 0 3992845.3 0 0 0 0 0 434.2071_28.3 C09039;C09597;C11221;C11615;C14745;C17557 Aspidodasycarpine;Ochotensine;Formylmethionyl-leucyl-phenylalanine methyl ester;FMLP OMe;Pristinamycin IA;Vernamycin B alpha;Mikamycin B;4-4-(Dimethylamino)-N-methyl-L-phenylalaninevirginiamycin S1;Streptogramin B;Zindoxifene;Lonicerin M+ACN+Na;M+2ACN+H;M+H-H2O;M+2H;M+2ACN+H;M+ACN+Na Multiple NA;NA;InChIKey=KFKWRHQBZQICHA-UHFFFAOYSA-N;NA;NA;NA 434.2071 28.3 4;4;4;4;4;4 434.2445_26.9 5463086.1 10508130 5176762.7 0 7562320.9 11425775.3 8257882.4 15126405.1 13437004.1 11359881.6 7857074.7 8849079.8 7607065.7 14457403.2 11514567 8837025.1 11888345.3 14099851.9 5772806 14128269.4 8902595.9 9619722.4 14457104.2 6996857.1 44736415.4 0 14339988.1 17702475.2 8072173.7 23040201.3 19559018.5 10600470.5 7861041.1 8034201.7 6828916.6 9220533.1 19205349.7 11122168.2 11622395.4 11246771.2 5715880.8 7336965.6 8336810.4 8080300.9 8109207.5 7845616.6 6708609.2 5275753.3 0 1294009.6 5233764 8437402.9 6630955.8 8528406.5 12249219.5 9457297.3 10788098 9469098.9 10056896.7 12093025.9 12376654.7 14262958.3 8839952.2 10769515 12683142.4 11119912 7881381 9098522 7468201.6 20580811.7 14324536.4 16370771.5 7419369.6 10331361 2659261.8 1990221.6 53897686.5 7146406.8 13207243 12273047.8 11577162.3 11910383.3 11520664.4 9449851.1 5698063.8 7652068.5 10480390.1 8481005.9 15986104.2 7855375.9 9368328.5 10456882.6 13642358.3 9714710.2 6795793.9 8884907.3 8275816.9 10073024.1 0 8729099.6 4937424.1 8850609.5 11606492.1 8596681.1 11758840 8968511.2 9669037.2 11710052.5 11174716.5 24067045.7 8741120.6 12177718.4 19103816.2 13364023.6 7578517.6 9962529.8 2452725.4 12999768 12147740.2 5966057.3 13966531.8 5968834.1 7476462.4 937860.3 8976672.8 4098726.9 9536647.5 18286561.2 6334222.6 6591085.4 9443323 6254446.4 6049532.1 22265126.5 13131873 14094810 10509174.2 0 31999182.6 5074239.8 13325156.6 8186721.5 6953700.8 21238474.4 8247380.6 7714861.9 0 7814411.1 0 5541287.9 3091011.6 6084705.6 11306596.8 11134711.7 8610868.4 14650599.2 6967501.6 32895144.7 6967982.2 9178907 10363370.4 8349545.8 8983126.8 13675022.1 7885272.4 10103668.8 7724865.5 6939201 11698286.6 9864962.7 9863108.5 7831437.1 11064891.2 8308643 4721518.8 6172559 12544919.5 14535929.9 9286120.3 13787798.4 10085002.5 12343017.3 10420543.9 9579160 17195577.3 9233391.4 10047389.9 10539005.5 39902477.9 11331537.2 7554873.9 11087149.3 9689444.3 7712249.4 9358655 8011081.7 4638848.2 37413304.2 8447525.3 12818747.5 5461124.5 10685707.4 3299388.5 12846137.7 13868546.2 5345880.6 11219652.6 13711878.9 7033717.5 4755149.7 21941202.7 5656404.2 7469063.3 16144416.3 6723319.9 9906805.1 3771411.9 8909052.5 10171136.1 33213938.5 12837442.2 5922940 0 0 9712596.9 8264947.4 16669623 6469111 15012312.8 12026380.4 19418713 8306987.7 11449438.3 13428113.3 0 9039060.7 5498724.1 19676957.4 15028641 7129796.8 10136367.8 4284028 22099169 0 7679763.5 7768742.2 3202393.9 434.2445_26.9 C12864;C15619;C16839 Tamibarotene;Am 80;Am 580;Brevetoxin A M+2ACN+H;M+2ACN+H;M+2H Multiple InChIKey=MUTNCGKQJGXKEM-UHFFFAOYSA-N;NA;NA 434.2445 26.9 4;4;4 434.3304_27.9 2505856.7 0 0 0 2976736.9 3458104.1 2423271.9 6219969.7 2055373.1 4589066.4 0 9759484.9 1855220.2 0 3366824.3 4824620.8 1111215 3744218.7 0 2628901.1 2856837.4 3162888.3 1823183.1 10103606.1 2854482.1 0 0 0 3758081.5 2273458.2 1412767.8 0 3761279.3 4270412.9 1107778.3 3521224.9 4042032.2 2193010.8 8657023.6 8065246.5 0 5020158.1 3458937 2308200.7 2786101.2 13469440.8 5814319.3 2401666.7 0 0 3789947.4 0 0 0 3671755.7 1250910.9 2452730.3 2115614.4 9095971.4 4299963.1 2890372.3 5542859.5 1019440 2178380.3 4232521.6 4441283.5 2664296 4871022.2 1850285.9 0 2582635 5859976.2 2985481 2870784.3 0 0 13234926.8 9677866.3 0 1287332.7 0 8218811.5 1299548.1 1574601.7 2659351.7 2193995.2 1790183.9 2095628.5 3521459.3 2537608.7 4523250.9 2775719.3 1901183.8 5335368.9 2540361.3 6700843.3 5484446 0 0 3918735.2 0 0 0 10726244.4 5156603.3 3993169.4 2046554.2 2741015.5 1642698.6 3938076.9 1569957 3029449.8 1481769.2 0 4529958.4 1172593.4 3913088 9293151.1 8689275.7 2334031.4 1826041.8 3075485.5 4951226.6 0 3569114.4 1138861.2 0 3569927.7 4929341.6 7059374.3 7576789 2743468.3 4071700.1 4601713.8 2767489.9 3692074 10807774.4 0 9286727.7 5459453.6 4367861.3 913229.1 796559.3 1467352 3844328.6 2845198.5 0 0 0 4011633.9 0 0 0 1028279.3 6075290 6333423 4098617.2 7331210.3 1700752.5 1656920.7 4273973.6 2542990.5 1685035.5 2805161.2 2646947.1 4644535.6 1333721.3 0 4526771.4 12762090.9 8920312.6 4890728.5 6476818.2 0 0 9962262.7 2929541.6 2634206.2 1459753.6 1667551.8 2577422.5 3836418.8 1692014.2 2850994.4 4073584.9 3685874.2 0 3184905.2 5231030.7 3242025 2175407.7 9862255 0 3530804.3 0 2216778.6 0 0 0 0 0 0 2566559.3 5754973 6023145.3 2003694.8 6784948 8625117.6 7477127.1 2519311.2 4129676.4 9019148.6 3402074.8 2005809.5 1214154.7 7610589 6358222.7 0 1836552.6 2573522.4 4074538.9 3336426.9 0 0 2729064.8 4180664.6 3368439.8 1792403.8 1923759 3035586.6 2912769.2 3576019.2 3095122.1 1117723.4 0 2832716.7 2177289.2 1530084.3 8043767.7 2350897.7 13956804.8 3791376.6 1606610.5 0 0 0 3757190.2 434.3304_27.9 C15557 Glycolithocholate;Glycolithocholic acid M+H Unique InChIKey=XBSQTYHEGZTYJE-OETIFKLTSA-N 434.3304 27.9 3 434.3558_26.7 2568621.1 0 7250287.4 0 2394578.2 2512275.4 1673597.4 2575855.5 5964531.4 3928824 8265857.3 2513060.2 3131256.9 2926551.8 3076567.4 3373265.9 3162559 3257974.1 3079393.4 3689798.8 3788923.9 5020796.3 2713886 2890287.2 2975218.1 0 0 3160239.3 3388833.5 1735266.3 3420650.9 2629592.9 0 2942220.9 2082003.5 1840887.7 3814421.7 3554358.7 0 3176852.6 2102479.4 2365244.2 3064988.8 3317847.2 2624270.6 0 2877780.4 0 0 0 0 0 0 0 2877313.5 2849899 4686908 4216267.8 0 3460938 2749536.8 3920457.8 2639592 3165977.2 8193600.6 3314503.8 1063287.7 4248397.2 2636663.4 4337452.5 4074646.1 2769845.3 3390088.3 4733364.5 0 0 0 0 3179648.7 3793241 1923918 0 2776401.4 2210056.7 1456611.3 1715448 2355447.1 3034168.2 3610385.6 4274627.5 1905980.4 4316202.6 2428407.1 2468120.2 1873775.8 2777863.3 3657013.7 0 0 0 0 0 0 0 4199057.3 4433077 3771463.2 2261712.1 3496215.2 3907475.6 1230181.4 2398241.8 2287888.8 3429818.6 2962674.7 2022752.3 965770.9 0 2630606.8 1796994.1 1928392 1209067.7 0 0 3849939.8 3139349.5 1653292.6 4430074.1 3829867.3 2971525.9 0 0 2077458.7 0 3659837.9 4232553.5 0 0 0 4003099 4673561.7 3795186.3 6309190.2 2280515.6 3005696.4 3162529.4 0 0 0 0 0 0 0 2518651.5 0 2793204.4 3593394.8 2008970.3 3978806.3 3679821.8 2993452.3 2163983.2 2436211.8 6180929.6 1995262.6 1513969.2 5143173.4 4344454.6 0 2255403.4 3472120.9 1849189.9 0 0 0 0 4409561 1337262 5058457.1 3388468.3 2157823.7 2338862.9 3298498.1 4003810.4 4267900.6 3996206.5 4345389.7 3404530.3 1770189.9 3449348.2 2867891.8 2660081.4 0 4153756.7 5410159.4 2996660.8 0 0 0 0 0 0 2058558.6 0 0 6626950.2 2358996.8 0 0 3049153.1 3041397.5 0 743662.1 2297625.9 3644362.9 0 0 1801160.2 3631188 3231645.9 3520765.4 3736696.6 0 0 2661636.6 1849948.5 1787514.5 1955223.2 4895187.5 1941764.3 3048419.2 5477139.8 4518673.6 3920496.9 0 3295447 1215159.6 3277347.4 0 2615603.9 0 3984438.6 4145171.1 0 0 0 3971002.7 434.3558_26.7 - - - - - 434.3558 26.7 4 434.6894_56.1 117984570.1 65969584.4 81209050.9 77508046.1 115696183 132434214.4 134622926.3 124285189.1 131188930.5 122804401 142249667.6 124702221.5 126985565.6 127582149.3 132118115.7 126528772.2 122424914.1 128003490.9 136134735.8 129003899.7 127619711.5 129481682.5 125856064.2 143518926 131493674.8 88699459.4 81205136 112294869.5 140831276.1 146489588.4 127695170.3 132307830.4 132071093.6 119661099.9 156458258.6 127736966.1 133894260.5 134945257.8 127915662.2 126049349 142858785.4 126882660.1 132545695.6 121446416.3 121844909.6 143440883.2 125850694.6 117106748.4 75958897.3 85785962.5 71908232.2 79376593.5 102681659.7 100452553.3 127783823.7 133939791.1 121508971.3 124241533.3 139383015.4 130451719.3 138677362.7 150070014.7 137731913.9 126801307.2 139153765.9 156815747.6 129691255.3 124607914.8 142233626.6 145761054 129989576 119489098.9 119138453.8 135274713.7 87576121.8 91023738.5 129402253.7 135793414.2 125975095.2 136855499.9 131539139.7 142262192.7 174755715.2 121994829.9 129047720.4 119148370.5 120771980.9 127080470.4 128386629.1 110814330.4 141369673.6 120354901.6 93843635.5 135281982.9 123239847.5 122906305.8 120754102.8 84049806.4 81075174.6 65189754.6 74368848.2 85632475.5 83959179.2 133482129.9 126928726.9 124834254.3 135960025.3 118212939.5 129117496.1 143919664.3 139548754.7 127904370.9 136828598.8 126117115.1 140564320.1 115691438.2 130508855.8 118429517.7 121124296.5 120596824.4 115928458.5 138526324.4 122103097 86875450.8 131267575.2 119296242.8 218610995.3 119444559.4 119778107.4 120294272 118031214.7 119361560.2 138755624.1 130864523.6 118619207.8 127020477.7 123018365.6 0 122838603.9 123015484.6 127007577.5 124067735.3 120232988.6 116002616.3 134702362.8 154789564.1 119004388.3 114905872.7 93198052.8 68443592.4 113495762.3 50997678 115788670.2 118772434.9 125974815.9 131259766.3 120422775.8 115078236.5 103138017.3 139029815.2 125386122.4 119940421.6 127519115.4 127214194.2 146086149 171654562.4 126411977.8 126820976.8 137071424 132865333.1 129026685.3 138883313.9 134681583.4 105211294.5 66909145.2 132491572.2 137026203.2 137437759.3 129049529.2 139919970.4 140370607.3 127305848.2 117195091.6 129025436.3 118632104.3 124554886.3 132077358.9 114083075.6 129022443.5 123767495.5 117791083.9 121876849.8 112609910.2 119670496.9 128304722 131845666.5 122824902.3 110508074.4 73293433.2 75786039.8 85837579.7 86147691.3 132146979.5 140367818.3 136116858.9 135291936.3 141102514 140020776.7 131216825.7 129364927.1 137937149.3 138863352.3 131390718.9 135232426.5 131018821.8 139943922.3 129171868.9 131295534.8 119373841.1 132055743.6 129122759.8 136410210.4 96309930.7 92943814.1 130606675.8 129857584.8 140973711.5 131921854.8 119018494.6 127852680.6 126704921.8 95929513.3 120691619.4 118560159.3 170333870.8 119350879.9 117892442.7 131488878.3 127340624 127781565.2 124686859.5 126919128.9 116720095.3 74331130.6 77641131.1 70535584.3 122915822 434.6894_56.1 - - - - - 434.6894 56.1 4 434.8652_60.3 0 11610462.6 5479222.4 5350919.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4317772.9 4563566.5 1430883.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4524200.6 4754624.4 14223695.9 12858721.9 4984706.1 5490973.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4559709.5 4905721.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 980531 0 0 0 0 4874408.7 5049775.7 11611863.5 11651786.2 4553613.4 3530330.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4734293 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4289027 4433579 12339979.5 10833664.2 4383134 6510887.4 0 0 0 0 0 0 965871.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5532269.6 6701727.9 0 0 0 0 0 0 0 0 0 0 0 0 414571.4 0 0 0 0 0 0 0 0 6694463.6 6611729 11912815 12142218 7246994.9 5149190.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6267467.3 7474565.3 0 0 0 0 0 0 0 1588738.9 0 0 0 0 0 0 0 0 0 0 0 8208863.9 6291886 11945262.5 0 434.8652_60.3 - - - - - 434.8652 60.3 4 434.8872_59.2 5285627.9 0 3510747.3 2901650 8047215.6 6205418.4 7697888.5 7791423.9 6300241.6 5777939.1 9113699.3 6015924.8 4535981.4 7769145.2 5806214.6 7094443.2 7012323 6305692.4 7566008.2 5914097.8 7708706.5 10352727.7 7232248.7 7621229.2 9581587.2 5524160.4 3709232.5 8000241.8 7480430.1 11225653.4 9473367.8 5864519.9 6971732.2 6036791.6 6199113.8 6128757.2 4849913.8 4701496.1 8340438.8 7655147.1 9369413 8297089 7471805.7 7646458.8 7286496 8233692.5 6667683.6 6114533.7 3487628.7 2327723.9 0 0 2395252.5 4621750.4 7214119.4 7021305.4 6766050.5 6369574.7 10102418.4 7769870.9 7109180 8452434.9 7544414.5 8424718.8 9739729 8033279.3 7413090.7 7877181.5 7310210 8149748.6 7101301.2 8104617.3 7768860 6720354.1 2921854 2581136.2 6727148.8 8002097.4 6966816.2 8788171.6 7321613.3 8148301.9 8126572.7 7188537.8 7407696.5 6690307 5883658.8 7189203.4 7626275.1 7863151.4 8816212.9 6123137.8 4419899.2 9343896.6 6624750.1 7459401.5 6737778.6 2174312.6 1938158 0 1755814.7 2549979.1 2406978.1 10177062.7 6785908 7722629 7614019.6 6485834.3 7885048.7 6911266 8968019.4 7698171.7 7701174.1 8145153.4 6665835.2 7436129.7 8053574.2 7542015.7 8770002.6 6647047.7 7562497.1 7923670.7 7186990.4 2514755.1 7078401.3 6756145.8 10232010 8055498 7381524.8 6159288.2 8305975.9 7099109.7 6070020.7 6669076.9 6715987.2 8260647 7479051.8 0 8258196.1 6172444.3 7224468.3 7002774.1 7287981.9 6540546.7 8293350.1 9136643.9 3529496.3 2846982.1 0 0 3483933.4 0 8313561.8 8535775.1 6854363.1 11809391.5 6449117.5 7322208.8 3469912.2 7541654.1 6959400.4 6535609.4 6202729.8 7793623.7 8430375.5 7055535.9 5746061.9 5638532.8 9205375.7 8395605.9 6418805.6 7352816.2 7510480.7 3400197.9 0 7826965.2 5609084.6 9315809.3 6773082 7135918.4 7626113 6731320.4 7955504.6 5801153.3 6235294.8 7175926.3 8845446.2 6080238.3 7471028.7 6986902.8 5889556.8 7775458.2 3644764.3 5374282.2 8292258.7 8859262.2 2784536.8 2314228.4 0 0 0 1229168.3 5464669.2 11047891.1 7574458.9 7382625.8 9092662.4 7350143.7 7148190.9 6266122.7 6952349.1 8915466 5216117.8 7707230.7 6353515.3 8673046.4 8068837.4 7799217.2 6038760.5 7349092.5 6004403.2 7074827.1 1462483 0 6547427.3 6271854.6 9262306.8 7242200.6 6485401.5 5243946 7045916.6 3470591.8 6893314.2 6083544.1 0 8630118.9 5778567 7008244.6 7608040.5 7331806.2 8967468.6 8588542.2 6103903.8 0 0 0 6180034.2 434.8872_59.2 - - - - - 434.8872 59.2 4 435.0163_65.4 7056514.9 5400677.7 5656868 5573454.8 9495680.4 6161259.7 4836980.3 4158318.1 5188789.8 7539705.8 4595336.2 6126785.2 7320217.6 6063161.8 5448159.7 5702214.9 5504097 6289655.3 5710581.6 5443421.6 5744681.1 6318246.7 6080526.2 5327382.6 5827243.1 5738607.3 4889637.7 6409734.3 5465920.3 5196104.1 6281084.4 5684879.1 5555040.2 5762989.6 6176503.3 5547879 5845645.8 6146437.1 5352930.9 6663761.1 7221044.7 5200226.9 5806979.3 9792688.7 8607035.4 8044511.5 9002264.1 10709079.5 5514902.2 4600065.2 7963336.4 6677911.7 4377822.3 7649000.6 4580045.5 5886465.9 6198688.2 8488798.5 6260249.2 7238313.2 5867046.4 5359002.7 6380992.1 6658862.4 7044340.3 6268640.1 5580105.4 6208289.8 6136308.8 6360319.6 6496970.4 5599116.3 6109716.8 7089426.7 5896959.7 4962032.3 6614763.8 7333419.1 6053587.1 7296353.6 9366968.1 8311770.4 9243124.6 6483525.6 6946266.6 5537009.2 7477072.2 5991258.3 6492949.4 6986036.2 6076530.1 6925846.6 5369431.5 5568849.5 6234523.8 5377068.6 8285391.9 3170429.1 3067690.1 4730069.7 5123941.6 5540029 4894067.9 4355335.5 7358271.4 7189948.3 6993078.4 7018894.6 7243897.2 7295854.7 6971260.1 7122082.6 6672759.6 7586608.1 7049998.9 6686004.2 6282519.2 6150680.5 5454181.8 5443162.5 5561355.8 7075895.9 6133251.7 5813132.9 6497678.4 6869768.9 7867439 6486320.2 6164657.3 5940125.6 5635626.9 5208103.7 7382232.8 6250689.7 6234918.3 5772058.7 4757922.2 13549068.3 4821202.8 9148564.6 6539907.4 6043547.7 5372860.7 5759998.1 6917304.9 5568172.8 6557075.1 6373018.6 6700544.9 5993333.5 7593596 3878731.2 5023693.7 5933852 6042577 2678638.7 7266315.3 6758978.2 8123893.5 5914997 6827874.7 7497375.2 6455640.1 7084640.8 6530951 7463774.5 7606917.5 6341745.8 4509205 5616343.5 7257647.6 5612989.5 7202323 4264978.2 3266146.6 6643414.9 6887775.5 5455315.4 5905920 6696985.8 5604705.1 5430362 6657225.4 6610890.5 7000982.2 8442353.8 5292084.3 6226020.3 8084278.9 7906083.9 5102899.1 4335353.6 8896444.6 4236181.1 6906218.9 6889336.1 6289003 5023787.9 6967219.1 5984691.6 5833565 5480394.9 4121343.9 5331582.5 7764891.9 9586187.6 6581922.5 5224996.7 6836517.9 6003923.3 8797752.6 7647761.3 5388271.6 6266757.2 6180000.1 7700423.8 5240587.5 7788654 7650272.1 6850076.8 7616625.5 7597707.2 5843709.1 4446889 6250691.7 6089982.1 7304448.9 5895462.1 6701077.7 5697491.4 5679517.7 3973567.7 5554185.3 6547022.2 0 6352197.4 6663047 5454458.5 6725223 6020035 6745206.5 7566265.4 1789155.9 5757983.5 5762426.4 6214817.6 6679374 435.0163_65.4 C14229 Propanil;DCPA;N-(34-Dichlorophenyl)propanamide 2M+H Unique NA 435.0163 65.4 4 435.0593_60.5 1701746.8 0 0 0 0 0 469387.3 1668232.6 2335147.9 1278180.8 0 478985.3 614508 0 2085151.4 0 1756296.8 0 1784834.9 0 1604775.8 2108689.6 444621 932225.8 0 0 0 0 1740271.1 1165737.9 0 807777.6 0 730586 0 1844033.5 3572580.7 0 0 0 1012392.4 890275 0 516514.5 0 0 401669.6 764733.5 0 1135906.8 0 0 0 0 1624247.7 1409059.4 0 0 1459141.5 1058384.7 648813.4 273924.1 1829237.3 0 0 0 0 1049775.1 2117727.2 3518344.1 529002.4 0 635214.1 2032747.7 0 0 0 0 2185739 0 353824.5 1565291.3 0 0 0 0 0 731171.8 1526641.1 0 933003.7 0 0 1379079 505968.8 0 0 0 0 0 0 0 0 0 0 0 1160552.4 389273.9 2186485.5 0 1083399.8 0 0 1298908.1 0 910990 2248136.9 0 528581.2 1310285.9 0 0 0 0 1318873.8 1090141 0 322669.2 0 647809.3 0 1255713.7 0 0 143929.4 0 0 0 1501768 1960328.3 2026648.5 2955977.1 415034.8 2224362.4 793622.3 1023059.6 0 0 0 0 0 0 0 1380924 0 0 1530983.5 1244590.9 1255065.7 697986 2006910.5 1477972.4 1080952.9 542200.5 1237531.2 553176.7 735218.2 351935.6 0 919933.8 1530215.3 1374920.6 0 0 0 650074.6 3641818.2 1001551.4 818518.7 0 0 2403889.6 413515.9 541271.2 894862.3 552263.8 1726212.4 2018326.4 0 0 0 2986896 897389 674085.1 0 0 0 0 0 0 0 0 1606073.8 0 0 867676.1 2054038.1 1430182.6 0 0 714275.7 0 719339.5 0 457761.6 0 454429.9 2990359.9 879936.2 1698231.2 2584978.8 0 0 0 942550.5 1786554.4 2223446.4 1888010.9 464510.6 930815.4 1262138.4 0 546429 846995.2 0 338735.6 0 0 0 826420.1 0 0 918633.2 0 0 0 626573.8 435.0593_60.5 C13852 Sipatrigine;BW619C89 M+ACN+Na Unique NA 435.0593 60.5 4 435.0821_74.8 286654.5 0 0 0 0 0 0 0 0 0 0 709734.4 54481.7 0 0 0 891359.4 0 0 7422 0 0 0 0 0 0 0 0 3621774.1 0 655608.6 387054 0 0 0 0 2274186.5 0 761630.7 518969.4 1523796.7 0 0 0 0 143885.2 119829 180755.6 159823.5 0 0 0 0 0 722105.1 259014.4 0 207191.2 0 192667.1 562766.7 0 275761.5 505963.7 1469157.2 235873.3 0 234554.1 931739.4 1058642.4 0 221480.6 482710.7 239599.4 0 0 260368.8 0 580917.2 230375.4 706703.5 215232 5840214 0 223023.1 0 199203.5 154725 177999.6 294040.3 246635.7 0 127522 0 0 0 1022046.1 0 0 0 0 0 0 0 304215.7 73058.7 335109 122404.2 404460.4 2777259.4 0 206838.4 313838.7 423917.5 0 0 0 185510.7 128670 0 820528.2 0 229927.3 0 457685.1 142409.4 559011.9 117317.8 0 0 0 16062.3 258581.3 87977.9 155842.2 0 589710 0 365.8 1500544.5 560606.4 0 1198843.1 0 363214.2 866677.7 0 0 0 0 0 0 1260324.5 0 325839.7 0 0 0 0 248386 653621.7 0 389222.3 170598.3 330015.1 364371.2 100198.1 198552.6 876150.3 59995.9 368977 107887.6 143734.5 0 0 124710.2 0 0 453001 241062.6 2149792.1 0 90526 3945096.7 0 114398.4 0 0 0 1157110 413612.1 0 0 0 105271.3 0 0 0 0 0 0 0 0 191657.9 395535.3 161858.1 1228285.4 266043.5 187716.8 0 185556.3 296991.8 726251.6 1746897.5 556896.8 0 0 83358 0 277869.5 0 103469.3 0 0 250020.5 0 0 708224.5 285157.7 74620.4 49729 0 282345.9 3703558.3 0 269163.1 107538.1 0 0 189111.8 85364.6 0 248464.5 0 0 0 42608.1 435.0821_74.8 C10241;C16620;C19775 Tellimagrandin I;1-Desgalloyleugeniin;6-Methylthioguanosine monophosphate;Fluoroacetyl-CoA;Fluoroacetyl-coenzyme A M+2ACN+2H;M+ACN+H;M+ACN+2H Multiple NA;InChIKey=QJRQZGPABIMRAZ-YPLCUDRINA-N;NA 435.0821 74.8 4;4;4 435.0911_102.6 1168832.7 0 0 384179.8 1539601.6 657066.4 637548.2 0 312760.4 552299.5 464644.4 572998 940835.2 709050.5 473287.7 384954.8 615949.6 666357.9 0 670967.8 566799.7 537006.8 838347.4 0 505360.3 0 0 264465.4 696008.3 449899.6 483900 706670.1 258095.4 495796.3 1280508.2 554327.8 519189.7 588144 291102.7 1445083.4 1143325.5 537188.6 852135.3 1781621.8 1393456.4 1426954 1663879 1403281 1204555.6 0 1121424.3 0 0 0 1474384 796703.5 921933.4 604991.8 1052630.7 703795.8 1442776.7 689405.9 1157135.7 594144.4 868713.4 1436457.6 451325.9 850694.6 992247.7 945261.9 193514.5 533607 1941516.9 550606.2 0 0 0 1650129.4 690443.8 785361.1 630199.2 1246581.8 1652350.8 1272105.2 681005.8 630565.4 515720 868648.2 802703.9 513079.7 793938.5 273009.4 143916.1 962970.3 775873.5 635336.8 300844.4 0 0 0 0 0 0 396760.4 799115.7 624678.6 974004.7 1521136.7 1414743.9 759489.9 1135945 790633.5 684486.6 778678.2 833674.3 1871777.7 445418 400384.6 699013 611088.5 605633.2 463803.5 589949.6 0 702601 600887.1 2407383.3 1194398.9 395930.7 537136.8 673526.5 407773.7 636646.1 591659.6 645160.3 0 408608.5 0 452491 1421828.6 859130.9 0 953534.3 1251030.3 665709.9 761363.2 0 0 0 395381.1 0 0 0 0 2306769.4 580232.4 954682.9 632785.4 1312975.8 849214.7 885458.4 1089172.3 992474.6 625026.3 355321.7 1081494.2 809076.1 641706.7 0 917559.5 672356.4 651395.9 551128.5 0 0 557314.4 1452604.1 747820.8 470619.2 875027.9 960211.1 501621.2 612399.1 816327.3 557230.7 827457 567062 509034.1 1413322.1 886847.2 257085.5 0 1250568.3 663489.8 116497.1 0 285549.9 0 0 0 0 0 1149777.9 996048 976748.6 793728.1 980849.5 1148018.6 704234.5 1038635.9 1071492 876527 290601 859174.8 1119488.3 921421.7 443511.4 1368867.3 405565 507511.2 503652 1456195.3 0 0 946510 1858790.8 1947328.8 852266.7 620102.2 699827.9 645018.1 311210.1 540588.2 556630.9 0 457563.8 549832.3 383194.6 636466.5 562438.5 241673.9 399483 294458.6 0 0 0 748704.1 435.0911_102.6 C00332;C08727;C09788;C14346;C16516 Acetoacetyl-CoA;Acetoacetyl coenzyme A;3-Acetoacetyl-CoA;Petunidin;Petunidin chloride;Monotropein;Bisphenol A bis(chloroformate);22-Bisp-(chloroformyloxy)phenylpropane;Indolylmethylthiohydroximate M+H+NH4;M+2ACN+H;M+2Na-H;M+2ACN+H;2M+Na Multiple InChIKey=OJFDKHTZOUZBOS-XBTRWLRFSA-N;InChIKey=QULMBDNPZCFSPR-UHFFFAOYSA-N;InChIKey=HPWWQPXTUDMRBI-UHFFFAOYNA-N;NA;NA 435.0911 102.6 4;4;4;4;4 435.1041_106.7 6028920 823178.2 1858786 1528127.7 7252891.9 4582581.3 4043035.8 3019761.4 3499326.2 3915370.5 3968312 3778907.1 5969332.6 4556863.7 3729939.2 4029426.4 4631515.7 3977191.5 3119601.8 4104262.2 4135794.7 4656768.4 5497030.6 5139799.4 5113398.7 1418966.7 1465213.9 4728206.5 6044596.2 6207244.1 4640488.1 6246655.9 3736558.8 4271153.3 5592179 4065868.5 3960888.7 4737119.9 3189935.1 4879192.1 6914473.8 3614463.5 4687621.6 7597002.6 6724549.4 7510914.1 7670650.7 8430513.2 1919384.7 1664154.6 3023890.3 1403628.5 0 1146253.6 5427104.7 6657949.3 4779752.6 4687225.1 8499849.1 6076778 5858478.7 6443403 7370775.5 5441288.6 5508150.9 6461930.6 5236110.8 5552345 7551532.1 6352648.1 4521841.6 4826514.3 4902589.5 5361226.4 916566.4 1732655.3 5452332.2 5869655.4 5176094.6 5674490.5 5291048.9 6453773.9 8009294.2 4377919.9 5524666 3952414.6 4276501.2 5076118.6 4661120.9 4713127.5 5128291.5 4402985.9 3604662.7 5283214 4721699.2 4119634.3 4189628.2 1230635.3 1322624.6 1104194.1 1029548.2 951338.9 993573.2 4095609 6656919.1 5618345.5 6190635.7 5030266.1 7208386.9 6097772.5 6542920.2 5872603 5330026.8 5461937.3 5874361.2 4693140.9 4557831.6 4389911.1 4311284 4362761.3 4537494.8 4235660.2 4440493.9 1400906.2 4926176.9 4795187.6 9907648.1 4643500.9 3472455.4 4295318 4765613.6 3830046 5293772.3 4361168.4 5143810.7 2857165.8 3206894.8 0 3537948.7 6039563.9 4211790.3 3431371.8 3882037.7 4080816.2 4697992 5735261.3 1977823.7 1430960.3 927031.5 1782222.7 2903467.5 615300.6 4033146.1 3984707.2 8351718.6 2774539 5955047.3 4526468.1 5783551.7 7588855 6134289.7 5516193.2 6259684.8 5633396.1 5274565.3 6983596.7 5023663 4742922.8 3180189.8 5502730.8 5205373.5 4900326.8 5061723.6 169900.6 808262.2 5511476.7 6094487.5 4664345.2 3703552.2 6031697.9 5145707.9 4619618 3450429.9 5382053.3 4062772.1 4765072.1 4720393.7 4805509.5 5634690.3 5561301.9 4304400.8 4788125.6 4885440.3 3217368.7 3584360.4 4047492.4 3708476.1 1783016.5 820586.6 1916490.4 1299971 1892124.3 5419694.8 6909366 5152280.3 5243969.9 6685555.4 5747591.9 5483609.3 6509377.5 5219517.6 6317001.9 5989039.3 5703316.9 5079212.2 6378280.9 5096434.7 5113400.6 5183825.2 4324314.8 5102741.8 5479744 1427372.3 0 6929551.3 4618745.7 5226847.6 5214069 5075387 4923486.5 4960953.6 3979443.7 4081735.5 4811210.7 0 5155598.3 3680856 3862005.5 4389015.2 5359273.8 4533876.4 3865244 4130124.4 500861.6 1317537.6 957987.2 4938797.2 435.1041_106.7 C05820;C10365 (L-Seryl)adenylate;L-Seryl-adenylate;Knipholone M+H;M+H Multiple NA;NA 435.1041 106.7 2;2 435.2948_20.5 123501.2 122151.8 148226.7 200204.9 0 0 1112316.8 410032.2 0 0 298267.4 863642.5 182706.9 250864.7 304158.6 133729.6 228855.1 235795.5 289784.2 202799.8 337874.7 368597.9 298692.5 454955 237590.2 178773.3 0 0 431037.8 859091.5 176798.6 314423.1 601983.3 322371.9 418169.2 231602.3 274636.2 376314.8 923888 291700.2 4066832.4 627412.5 157527.7 248962.3 690809.4 1299843.4 347184.5 411763 118401.4 186475.5 119353.6 6373.2 0 0 905770 121561.3 392410.2 0 434319.3 239811.5 101191.1 510498.4 234693.4 153365.1 0 379681.5 421021.2 328312.7 393597.4 3890495.6 302250.5 197086.3 443174.6 388137.9 119814.3 258707.3 1639360.5 712235.4 532401.9 512562.5 262422.5 294811.9 137031.7 299854.2 298631.5 981541.4 469455.4 245450 433910.9 396371.1 412875.5 203207.1 902538.1 293366.4 149425.1 807419.5 251068.3 200028.9 178455.7 285814.7 313917.5 217657.7 363341 1103429.2 181328.9 380022.7 411604.1 429833.2 910501.8 288609.5 3145355.9 1024990.4 382422 128561.6 789185.8 76714.6 1276476.5 8908.1 208821.4 858933.3 84851.3 374797.5 470406 89017.5 0 0 54538.4 277974.3 210597 438065.3 510083.3 490871.4 153289.5 286756.1 56231.3 107651.2 158556.6 329070.2 1563975 205325 167871.2 252115.8 198051.5 100051.6 869146 115554.5 99941 269562.1 17535.7 142077.8 166629.5 156624.5 0 225158.2 1634352.1 596624.8 245140.8 651915.1 0 315002.3 348730.5 217600.5 258954 377216.6 222025.8 222734.8 332240.6 228357 1336797 139635.9 197938.4 432721.5 321066.7 123555.4 171337.2 2543426.1 320824 150045.5 273864.1 476513.1 680458.2 230595.6 200872.3 222022.8 236183.6 344300.1 300738.3 542615.9 3596117.8 457015.5 219542.1 347274 850706 259341.8 205617.2 290681 241459.4 192169.4 191452.1 188968.5 48766.8 15837.3 173633.6 1047331.4 175841.4 900896.9 1244878.9 550216.3 197476.3 196636.3 190389.2 392305.9 1530412.6 149004.8 210878.4 928205.8 1084764.5 274193.3 190740.1 604788.2 209386.4 296518.9 285629.2 196599 879149.3 332127.1 3846422.6 194475.5 198470.9 169625.3 236502.1 951222.1 230248.8 186087.8 200630 162825.4 248315.4 826689.5 328875.3 222013.5 239998.4 382009.6 277072.6 94449.8 214285.5 423435.4 308612.4 435.2948_20.5 C05341;C15699;C17987;C17992 beta-Alanyl-L-lysine;gamma-L-Glutamylputrescine;Istamycin A1;Istamycin B1 2M+H;2M+H;M+NH4;M+NH4 Multiple InChIKey=PLDCWKCPEXNWJH-JLDDOWRYNA-N;InChIKey=WKGTVHGVLRCTCF-ZETCQYMHSA-N;NA;NA 435.2948 20.5 4;4;4;4 435.2949_228.3 694722.1 332899.4 512215.6 824751.6 0 0 0 0 0 0 0 0 191976.2 587455.4 0 0 648979 0 0 0 0 0 0 617033.7 0 325403.5 0 0 0 0 896277.8 0 0 0 1009261.2 602937.4 704746 615636.4 0 267116.2 0 0 0 571994.3 0 0 0 0 650438.2 291006.7 1055283.4 735291.5 0 0 0 461442.1 0 489082.7 299675 0 488183.1 0 631734 748097.8 398409.6 0 0 0 0 467334.2 0 615262.2 1490444.8 463918.8 1044137.1 0 0 0 0 443722.3 651456.9 496962.5 764320.4 757066 690732.4 0 0 831180.9 907227.4 878905 1251602.7 480788.9 0 315622.5 574933.9 373436.7 0 420509.7 512746.2 482638.1 1147254.7 474772.8 483841.2 798092.2 924329 828011.6 552647.9 357111.8 0 0 734879.2 0 0 686782.6 0 972389.3 0 0 265759.8 0 624526.5 0 0 550859.6 0 0 0 0 151618.6 0 869066.7 0 0 0 417215 0 807481.8 386209.1 0 1000791.3 577352.3 429430.6 517624.6 604730.3 0 0 1077310.1 461343.8 0 744587.6 418491.2 527194.7 0 736252.2 0 441421.3 647714.7 521571.6 0 655223.4 0 872017.3 1157460.7 0 782527.1 0 440130.6 351091 0 0 629863.5 0 684065.6 252350.1 388470.4 0 0 453253.5 745473 0 0 263752.8 359612.2 757318.1 0 518153 694438.2 908096.9 655262.5 385005.7 1104689.4 768257.1 0 304774.4 1200388.8 623028.2 1235269.4 774404.4 390450.1 498154.7 429381.1 739386.4 0 194692.3 228419 578780.6 223407.7 447012.6 294038.4 436370.3 517150.4 384968.7 0 409089.4 495996.1 404474.8 447857.8 467585.5 636449.2 0 897426 1109240.7 924059 535492.9 0 774523.8 424997.3 773711.9 647107.5 757776.3 575211.7 0 1055901.7 306784.2 1105562.5 613022.2 649868.4 764008.4 955127 854285.2 903291.4 1002013.2 760379.5 1180536.4 764567.5 439763 1218829.7 435.2949_228.3 C05341;C15699;C17987;C17992 beta-Alanyl-L-lysine;gamma-L-Glutamylputrescine;Istamycin A1;Istamycin B1 2M+H;2M+H;M+NH4;M+NH4 Multiple InChIKey=PLDCWKCPEXNWJH-JLDDOWRYNA-N;InChIKey=WKGTVHGVLRCTCF-ZETCQYMHSA-N;NA;NA 435.2949 228.3 4;4;4;4 435.3464_25.3 0 11171012.6 20025537.3 15409548.8 939487.5 11247584.4 3873117.8 3121172 5266009.1 16787439.6 2491412.2 4840637.9 0 0 3134854.8 1019161 170512.5 2640975.3 3947922.2 916239.4 3919790.8 3738465.2 3495366 902185.9 3655166.5 20131113.5 40447000.1 32026612.7 4951283.7 3459175.1 2094327.9 4236987.7 6603358.4 3230314.4 0 2788935.5 2426026.7 2378670.2 10750055.1 0 0 11087078.5 6435242.8 504016.5 12828670.2 13857859.9 654060.2 9298283.8 7525748.7 9790771.8 651003.4 3029758.3 25940640 29403608.8 2532490.9 1712024.2 1284169.5 1223948.1 3091279.1 4227018.3 294659.5 2953269.3 2209230.6 1680081.9 1095063.7 4883847.7 6464056 2967426.4 3662088 2959421.2 4745573.3 8735027.9 4797472.1 87380.7 14760710.8 27607643.6 1698582.1 6800031.9 4286214.6 4034601.6 1620083.7 2664486 1355694.9 2013411.2 6315824.9 4899645.8 6046400.3 257352.8 4124768.7 5928027.1 1326154.3 2731696.4 18257691.7 809490.4 2870758.1 5694202.6 7840777.1 8020467.5 47269151.6 4201449.4 4062619.3 31751000 62524622.8 4179167.5 6153533.9 4561082.9 4059889.2 3300516 5129636.7 5227855.9 3588463.7 4486612 4279320.2 3901710.2 6486163.3 3085144.9 5995670.8 4733210.3 4163007.7 7605717.7 3022285.7 6305360.4 5325163.3 4490859.6 5405585.8 3561911.8 3993414.7 4121195.8 4432940.2 4158224.6 3526998.1 6888232.9 4496817.8 5285162.8 3780952.9 4282789.9 3536287.4 0 6479760 3758311.8 5166165.9 3118892.9 3668152.7 3525401.7 6830348.7 4079709 5500351.2 0 3580323.1 4202389.6 10065908.8 34150098.3 6464540.2 0 5947997.8 2127265.3 665117.7 1907900.3 11234516.8 2384336.4 3810080.9 5850271.7 3580214.4 3894909.9 194215.8 4649474.9 6113706.8 1791575.4 18190909.8 2401867.3 2436761.4 2877576.7 2764207.3 16481344.4 38873538.7 4582477.7 5339355.4 585180 2691867.7 3754845.9 23338483.9 466026.1 358670.2 1528212.3 3993118.9 1693195.9 3882358.7 3041242.7 603561.9 4463719.4 4212387.8 1862884.3 8013193.4 5187737.8 4414661.9 2369512.3 17227774.2 0 0 2499949.1 24409006.5 4246798.3 3899088.6 12873335.2 3793706.7 3672347.3 4041337.4 3251138.3 2469550.7 2362019.3 4095576.8 4547813.9 5269439.8 2092437.1 2694263.1 1963571 6335186.1 2260864.2 1957625.6 4502211.6 5119041 3894788.1 15885010 40730884.1 11293442.8 4320501.8 2780082.4 2399051.6 2994987.2 4196192.9 3286947.1 39099391.1 1339872.8 2275412.6 0 2220842.5 2807821.7 3150181.5 2535315.7 3517694.6 2996583 3785512.5 2616367.5 30291871.5 0 1274468.5 1443234.7 435.3464_25.3 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 435.3464 25.3 3;3 435.3834_25.6 3679736.5 0 0 0 2505371.9 7935276 3350595.9 3409665.8 5637053.6 6217748 1606859.7 2733273.8 637290.1 417889.6 2956540.6 2664451.1 755375.9 3492732.6 4145903.2 4179174.4 4625342.3 4157317.6 2882334.1 8000967.7 3551247 0 0 0 3339536.7 1489087.8 1041640 4254724.6 4321039.9 3621214.5 1967445.3 2822947.4 10972922.9 2551087.7 4374618.4 594373.9 2550165.2 4093607.2 5188256.7 1817680.9 4623614.8 9598664.6 4384063.7 5026657.3 0 0 193567.7 0 0 0 1901054.5 1280736.8 11074547.5 5986482.9 1737296.8 4254526.2 791157.3 3089223.2 1887865 1566082.7 240683 3705653.4 6068758.4 2510366.5 4438182.5 0 3559584.6 0 3079163.1 0 0 0 0 3782007.1 4340061.7 3386412 1649422.2 1833917.6 1680525 3129873 6375559.6 5922051.1 6701067.8 1269910.9 4662111.1 0 867157.6 2025880.8 0 0 3983728.5 4933147.5 7143206.9 0 0 0 0 0 0 2560879.8 4863658.7 1862121.4 1573535.8 1759975.1 5539762.5 4915683.3 1265407.4 3979878.4 3927317.8 1691061.7 5181611 787797.2 6151364.4 1585386.8 2403207.6 6773289.6 126307.6 5056847.2 6032933.1 0 3468362.7 1240380.6 8830550.3 4526663.8 3970407.5 3685823.9 970549.3 5700519.3 3037972.9 5338254.8 1939244.9 3009076.8 2468850.9 0 4760454.3 4207479.7 5911259.6 3031275.2 607064.7 1108328.9 8627374.1 1214885.4 0 0 0 0 0 0 2502011 0 0 0 1490811.1 2639829.7 2043246.3 9862884.2 4014843.1 3433870 2676751.7 3307820.4 0 5231048.2 2069148.1 2898812.3 9466536.2 2172572.1 2570266.7 2389433.7 3406672.7 0 0 0 3452564.7 1785365.3 2047801.4 3355832.5 11940265.3 3165903.6 1907740.9 2349922 3452557.3 2342371.7 3878292.5 2674996.3 0 1447267.1 2279188.8 0 5258580.5 3116563.5 3618915.8 3217200.5 0 0 0 0 0 0 2358089 11485995.4 4195358.4 1973745.4 3482701.3 2680479.1 2870899.8 1374550.1 3411125.9 3225519.3 6013123.7 2377778.5 3265641.6 1991165.7 7745161.9 1425295.6 1797231.6 4781008.4 4773192.4 4158227.4 0 0 10920835.6 3181067.3 1983189.8 2784735.6 2900377.7 0 2958221.1 0 1234034.7 2514110.9 0 2886269.3 2965142.6 4084424.1 1352105.7 5167121.6 0 3793924.8 1524050.5 0 0 0 1925002.7 435.3834_25.6 C15799;C15801 6-Deoxoteasterone;6-Deoxotyphasterol M+H;M+H Multiple NA;NA 435.3834 25.6 3;3 435.9779_67.9 4124595 4850463.7 5532402.4 5456201.2 4587019.5 7000988 5875690.9 6264216.1 5337895.8 6191433.9 7885484.5 5545474.9 4435402.4 4925813.8 8806120.7 4790860 5119141.2 4840816.7 7057988.3 5894424.7 5916938.9 5924789.6 4838712.4 5129675.3 5512722.6 5256092.3 5892894.9 7441088.6 7757361 8250390.8 6104589.1 5474517.2 5718850.8 4566068.1 6363824.9 6345579.9 5168206.6 6086518.3 6774635 5045084.1 4027468.1 5582682.4 7715352.6 5976728.7 5817711.2 8346717.1 5737943.9 5984652.5 5086594.2 4865338 5981803.2 5706059 5584895 5701762.5 5002548.3 6019462.9 7446790.2 7507430.3 6873770.8 5756749.1 6566248.5 9007462.1 6502905 4619002.6 6267530.3 6482879.4 4722500.4 5884278.7 7475315.5 5426100.3 7748508 5221673.1 6740545.9 7938930.4 5401311.2 6186994.7 5818179.5 9127124.4 5463558.8 7196070.4 4795467.2 7871832.7 6037774.1 6555555.9 6459709 4801118.2 6103148.8 4769000.7 6095751 4297430.4 5708603.8 4139419.1 5357083.8 6715479.8 5863798.9 4683249.6 4749756.1 5254562.7 5088947.7 5508671.2 6219382.6 5671893.4 5244796.2 5645915 7930679.3 7346979.7 9088382.9 6151716.3 4799456.7 8097947.8 6633360.4 6408267 6997894.1 5810994.3 7759671.5 5495368.3 5128315.9 5057166.8 5336205.4 6423843.2 4452543.5 6673545.2 5914505.5 5699941.7 7230782.6 4510829.7 6785776.9 6407486.1 6476535 6780866.5 5423721.9 4519043.4 6172273.8 6564337.4 5341964.6 4829461.4 6955085.4 0 6603856 4778674.1 4377886.3 5315169.3 4685029.8 5607862.4 3950639 5046035.6 5460085.6 6757209.7 6801474.8 5241263.3 6104449.8 3733156.9 4055161 5551217.8 5306566.1 4979251.2 6258004.8 3915921.5 3224163.1 4718104.5 6134611.1 5148465.5 4722365.3 5885050.8 4751225.8 6540388 6383247.2 7840051.5 8197988 8021660.1 6042956.8 5735914.6 5383521.7 5642209.7 4077248.9 6081869.9 6781101.3 6089970.7 6629809.7 6322071.1 8580694.7 6320557.6 7688026.8 6570201.7 6565071.3 6831499.2 5855847.2 6064090.5 6858738.9 5040530.4 5835451.2 6859910.9 5432507.7 6384688.4 5755898.5 5631884.4 5808321.6 5698079.8 6224290.5 5273000.8 5337062.9 5374896.6 7919715.3 6948269.9 6936804.4 7446966.2 6013628.9 9575746.7 6961734.9 4458474.3 5167506.6 5268308 6927476.6 6432507.3 6636264.5 6002732.7 7291985.4 6827174.2 5830461.7 6076093.8 6327268.8 6578971 5661488.9 5783433.3 8133243.2 6973587.3 6622796.8 6609809 7759952.7 5562508.1 6601340.3 4523636.4 6368823.9 6893487.8 0 4836134.6 5307861.5 6681392.1 4608914 7712906.2 5136254.4 5084235.4 5577424.9 4393183.2 4725539.9 4857024.6 4768427.9 435.9779_67.9 - - - - - 435.9779 67.9 4 436.3423_122.7 1469563.4 1872731.3 10204536.1 12526074.2 2625085.1 1242101.6 2019248.7 1382762.1 1074724 1210536.6 888677.3 1124626.7 1238425.4 964663.6 1060683.6 973322.8 890580.4 901955.8 766233.7 819897 932946.1 878537.2 757207.1 874005.4 778398.6 8821714.4 11484324.2 2362251.1 1295926.7 1192586.3 1056897.7 1019014.6 1036050.7 1035106.5 906400.5 984101.2 1118669.7 992042.9 849064.2 913310.5 901001.5 772219.5 1044364.9 958210.4 1007541.9 1004124.9 1006435.1 1164734.9 9066279.6 11678768.9 3480490.2 1698328.3 5121986.1 9347574.4 5041953 1843798.6 1978175.2 1466411.2 1114059.8 1828218.2 922117 1073259.5 933205 1115926.1 600484.5 739192.9 772370.4 868501.6 598716.1 646459.6 984131.1 569241 822412.3 704906.7 8201267.6 8790832.8 2483883.9 1982606.9 1568486.9 1140086.9 1285062.3 903101.3 768094.8 505563.2 721085.9 696427.7 885839.3 781883.1 628308.9 563914.1 479826 675112 736496.7 702360.4 896685.6 745919.3 761037.4 9378543.2 14933845.1 2722712.1 1582170.5 11177974.9 13193058.2 3617455.4 3509409.9 2713569.3 1816870.1 1322649.8 1032154.8 868478.3 1337462.7 1903079.1 1110049.6 717111.7 1167454.3 673062.9 764529.5 1293865 649578.2 1027849.7 493793.4 1185853.5 789669 11007995.6 3377503.5 1306413.1 1221701.8 916986.1 1029321.9 1071710.7 620074.7 915558.4 815984.5 719384.7 774077.4 653028.8 848156.4 852519.2 1038291.7 1225979.1 912451.7 497959.2 629684 598073.4 582052.3 912397.4 9924493.6 9171278.4 1736023.9 2747603.1 5094783.1 8380215.7 2261998.6 1555007.3 1475165.7 978633.2 1562755.5 815833.8 708894.9 1015324.6 898275.4 824721.3 654750.9 619733.9 815624.4 677023.4 682674 721470.7 1034860.7 892722.5 671141.4 867924.7 620571 11630221.4 13107417 3495034.6 1890825.9 1621781.4 1104309.6 1171142 1963941.8 1631411.1 1834078.7 1406316.5 1155122.7 771903 848065.3 647238.5 853254 944176.5 562189.9 652579.2 779598.3 599396.1 673042.3 1130048.5 11428858.3 10158558.6 2757865 1965788.3 8859485.1 11073355.9 2732547.4 1993971.1 1169960.5 1402132.5 965528.5 1393152.2 1578164.6 694052 631135.5 726902.2 1008797.9 882044.9 385986.9 550735.2 669189.4 692395.3 823483.4 595837.1 824970.4 547207.7 11273205.1 9399323.5 3232022.1 1436400.3 1171161.1 1004226.2 929974.1 1032063.4 885564.7 607293.8 884374.3 1522540.8 863802.9 1319118.8 967408.5 1225721.6 1138110.2 1152117.4 730869.4 706249.7 940802.5 8627520 11649522.6 3714569.7 2165148 436.3423_122.7 C16258 Petromyzonol;5alpha-Cholan-3alpha7alpha12alpha24-tetrol M+ACN+H Unique NA 436.3423 122.7 4 436.3486_18.3 0 0 0 0 0 2171026.8 527397.7 1437335.9 523146.1 4060244 427027 783312.9 0 56112.6 234781.6 823170.2 0 41233.9 683176.3 709320.1 464453.2 1189260.6 599769.3 0 313820.7 0 0 6288769.3 1512255 471820.3 0 330450.3 306364.5 738523.8 27635.4 587576.6 145433 124189 2159686.6 0 150216.1 958912.5 438227.4 0 3642405.3 2388912.6 381457.8 2597757.4 0 0 0 0 0 0 0 0 0 0 2120383.4 343238.4 0 0 0 0 0 0 1389011.3 0 0 196830.3 144009.8 456288.9 2445289 0 0 0 0 1288119.5 1982496 1970128.9 0 493559.9 0 472142.5 927013.2 1677819.6 565151.1 0 738259 326593.1 0 995638.2 5066981.6 0 289850.2 262305.4 3664762.8 0 0 0 0 0 0 0 0 0 0 0 0 345914.7 0 6211630.2 528570.4 0 455465.2 0 305472.3 298902.7 0 843199.1 0 477965.2 777489.9 0 0 0 0 979145.1 236451 345865.5 384256.7 707057.3 0 337507.4 463922.1 2538276 0 0 714432.8 355901.6 347136.4 0 0 0 1562283.8 0 0 0 0 0 0 0 80078.2 0 0 0 0 0 1346687.1 0 483894.4 1273740 0 2990399 0 948011.9 331196.3 735637.8 4525933.5 277515.9 0 1114529.8 0 0 0 0 0 0 0 0 3775824.9 0 0 0 0 0 0 0 0 2701414.8 124543.7 0 0 0 82317.9 1266730.2 0 0 0 0 0 0 0 1830423.6 624298.6 499675.4 2006689.2 0 0 339028.9 893913.4 595338.5 1418960.3 0 381448.2 0 946946.8 0 0 499484.9 1072241.8 1956111.7 0 0 1928177.5 302354.6 0 0 0 0 0 6583348.8 0 1012256 0 0 4929550.6 365824.6 595714.9 516206.7 0 515811.6 0 0 0 0 0 436.3486_18.3 - - - - - 436.3486 18.3 4 436.6336_58 0 18208916.8 12189897.2 16589723.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16929690.9 15577414.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17359339.5 14962918.1 9954140.2 23564574.9 12105369.6 17256452.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15762387.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6022607.2 0 0 0 0 12839618.8 23606083.4 12415357.3 9647230.7 17590029.9 9000374 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17869235.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15991107.2 12595964 9741710.1 15182442.6 15997472.5 14847077.6 0 0 0 0 0 0 0 4142182.9 10671438.7 0 0 0 0 0 0 0 0 0 0 0 0 18472818.6 25672591.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12093377.8 9355052.6 11944151 17116571.5 20518843.6 15575402.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15695563.8 20367179.4 0 0 0 0 0 0 0 4549518.3 0 0 0 0 0 0 0 0 0 0 0 14279977.4 10693342.5 17445084.6 0 436.6336_58 C02469;C05767 Uroporphyrin III;Uroporphyrin I M+ACN+2H;M+ACN+2H Multiple InChIKey=VZVFNUAIRVUCEW-UJJXFSCMSA-N;InChIKey=DAFUFNRZWDWXJP-JRHDEHKPSA-N 436.6336 58 4;4 436.6864_55.9 36404166.3 22893757.2 27294086.8 24969372.4 37248983.6 42810928.1 42256522.8 39943330.5 42964322 40619665.8 47157179.7 39751351.7 40791530.4 40251166.7 42042397 40347714.8 39275983.3 40667462.5 42809326.7 41766354.2 41804009.1 41950905.6 40405146.8 44602711.7 43463413.8 25731881.5 26127805.1 36923567.9 45597544.8 46716527.8 41714329.9 43205128.1 42393423.2 38396690.9 52760015.8 40702198.2 42252144.6 42934794.4 41280674.2 39966431.5 45048897.6 39942718 42629132.8 38391675.6 38811841.6 45925807.5 40969230.6 37361322 23102613.4 25309233.2 22530692.8 20652754.5 35674804.3 29422022.9 40552542.8 41692529.8 39737680.3 39697630.3 44193025.1 41651690.8 44727127.4 47218207.3 44008648.1 40836803.8 43447693.6 51106523.2 41999140 39117530.2 46272349.1 47455800.8 41564731.6 39182484.6 38238939.1 44237826.8 29066025.8 35736799.8 41698871.6 44662827.9 40727452 44236237.2 41731426.4 44876406.6 57404216.7 39421444.9 41365217.4 37731799.3 37853387.7 39823641.2 42219766.8 36533777.7 44339350.9 38683863.1 33002127.9 43304293.2 38328906.2 39402552.2 39189148.1 26432871.1 20637814.7 23056182 23474365.9 25387704.1 27843721 42476867.5 40108682.5 39955974.9 43836579.7 38104551.3 42933042 46438133.2 43977319 42124840.1 43843634.6 39819680 44627169.8 38010565.5 41505273 37262664.3 38868059.8 38719627.4 37277258 43188680.4 38766599.8 25127328.7 41874196.7 38191304.9 70924368.3 38568418.9 38084837.5 39091345.3 38171930.6 39111813.7 43807550.3 40964819 37905911.4 41145972.4 39708081.4 0 39157310.9 39248531.3 39623178.9 40486027.1 40328472.9 36841745.3 43963157.8 49994614.1 34427254.5 37809726.7 30718879.3 24156395.9 30012875.3 11840241.7 37462144.1 38303450.3 41672559.9 41851284.9 38478982.9 36438996.1 32233428.8 43988931.6 38392021.7 39040676.7 40354684.2 39461323.5 47386507.9 54346487.3 39244559.7 39808336.8 42998532.1 41863614.3 41864291.2 42619196.8 42542474.2 28469207.9 0 42763452.5 44072234.2 44787692.7 41671960.2 45478458.5 45789036.8 41805628.7 38261657.4 41286187.4 37615941.8 39552898.4 43310632.6 36323434.2 41774255.8 39125555 38077573.8 38498994.6 35944756.2 38874143.7 41686693.5 42624749 40675350.4 38263283.8 21051607.2 23772180 29259513.5 23594052.3 42756876.4 44650442.7 44631727.8 43204512.2 47088297.4 44734928.1 42833190.2 41375788.8 44841741.5 45193376.8 47136886.6 44650804.3 43017075.4 45007045 43441391 42976119.9 39097040.5 42354493.4 41264188.4 44120618.8 27342349.3 31942424.3 41631247.3 41708123.8 45404839.4 42135387 38408168.1 40785462.1 39620301.6 32057300.3 38984856 37661302.3 0 38291640.5 38465636.2 42293897.3 40486736 40471424.8 41034526.8 41700560.3 38025824.4 24273659.1 25382300.6 19566275.9 39062555.4 436.6864_55.9 C04876 N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy-L-lysine M+H+NH4 Unique NA 436.6864 55.9 4 436.7942_59.1 0 2894137.6 1478618.7 1102443.6 0 0 0 0 0 0 0 2122397.8 0 0 0 0 0 0 0 0 0 0 0 0 0 1137010.3 1727164.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 841572.2 1412826.3 1783688.7 1458733.7 1303063.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1168515.8 1726513.9 0 440047.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1895803.1 1360290.2 2433590 1114844.3 1377123.8 1192133.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1233414.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1484333.9 3002531.5 2412492.5 2704824 0 971131.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1203566.1 945548.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1730928.2 937059.6 1955959 1286656.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2232383.6 1143382.2 0 0 0 0 0 0 0 594425.9 0 0 0 0 0 0 0 0 0 0 0 1700055.5 1880002.2 2022721.5 0 436.7942_59.1 - - - - - 436.7942 59.1 4 436.8602_63.2 5462941.1 10214511.5 5267664.1 5305687.2 0 0 1602418.2 5777161.9 1727222.2 0 2028716.7 1673163 5658840.3 3686255.5 1160332.3 1626061.8 3279893.3 2073988.4 1380371.2 2940345.6 4464216.6 949747.9 0 2187331.5 3428674.2 2875902.5 7212645.1 8218689.1 1701806 1019811.8 2664032.6 0 3375740.6 0 3321023 1888144.7 1016908.1 1514225.5 5184663.4 4061482.8 4890462 4420594.4 3220615.5 2111001 4935959.4 1175330.2 1419694.8 5195201.8 3718327 5192348.9 7800644.1 4715097.8 9050837.3 6369876.5 0 765717.7 2116069.9 902892.2 0 2715285.8 8135829.6 0 3189005.2 1154362.5 2095502.3 2977865.9 3424244.6 1455039.9 3602523.6 4255117.9 0 5735256.9 4509491.8 403953.9 8902049.7 6536997.1 509973.6 0 0 3703782.8 2614441.7 4880934.5 3689618.6 4503020.9 2887585.4 4517340.4 4175142.7 2763442.5 1788894.9 3117930.2 0 1172303.5 6235030.5 0 471075.6 1821111.4 4762310.7 2882439.6 4593155.6 6858612.6 7709883.2 2376213.2 6354810.4 762815.4 555596.8 1525349.4 4155485.7 4758991.6 4669491.3 890290.3 4855783.2 3119200.4 4193104.1 2258694.4 1803160.4 2883149.5 1605749 1215322.5 5952478.3 3824170.8 4279928.7 6092409.9 1080800.5 4381822.9 1094474.6 1206734.3 2770251.2 3873562.8 1132971.9 5837872.2 3818297.3 4794200.3 1270655.4 4452314.6 5930076.6 3979860.1 6210797.5 1527600.2 3113407.4 0 4513458.4 3181139.7 4645586.7 2732763.6 969682.2 2705568.4 10242880.2 6927710.1 8350576.9 6573756.3 7291527.3 4922413.2 0 2324605.8 3297342.9 135427.5 3071639 2867343.5 4759858.6 949896.9 1282820.6 4088720 1462273.9 2671698.5 739048.3 6958483.9 2871293.7 7914327.5 4829230.5 3996874.3 591363.5 2249862.2 3285009.9 7015770.8 2893803.4 4061254.5 1896302.7 383044.6 8416556.4 1786755.5 4766572.2 6165077.8 2623933.2 2666695.4 4864647.2 3857978.3 769510.5 1996119.8 2312058.3 3069794.3 4767298.6 3096716.1 6517328 2581902.4 4392484 3054987.4 8751179.1 2264068 6044707 5501802 6143901.7 5577342.2 3631810 0 8722479.4 0 0 2189830.5 2476992.6 5330092.5 5034978.6 4604378.2 867122.7 3682176.4 712198.5 613655.9 5571704.3 691475.4 5024790.1 1750454.5 1693753.6 2263487.6 6130353.9 3789893.5 525182.1 2080884.1 3914385.1 5104001.6 3646979.6 3293411.6 3702795.7 11363195.2 5022207.9 2997100.5 5209864.4 3914951.1 3798502.5 5002329.1 1736891.9 2287384.5 548078.9 1422007.5 5207438.7 5029492.8 2738140.2 4508872.8 743421.2 436.8602_63.2 C11363 Sulfobromophthalein M+2ACN+2H Unique NA 436.8602 63.2 4 436.8843_58.3 3547335.6 0 1361001.7 1149338.5 5513389.8 11799987.2 12172565.9 7158123.8 10288200.4 5872186 10889113 7596443.8 6276889.3 9504445.1 9338647.8 11166953.4 8175984.7 8325367.2 9154717.6 5722943.9 5922787.3 11678519.7 12407296.3 11723959.7 9067388.5 1161772.5 1209333.2 3832151.1 8624736.9 13772638.1 6769705.1 9904154.5 9390967 9307404.8 9884646.4 8459148.4 8792046.7 8338090.2 9264743.1 4494269.3 7020172 8175540.2 6768314.4 6276205.6 4722077.1 8347485.3 2859645.5 2268821.6 873651.9 1080404.1 0 3326720.9 3031846.2 2422982.2 6207636.8 9089405.4 6955021 5456127.5 14298512.8 9445686.3 10772702.7 13483626.6 9204173.9 10003441.3 11523467.1 10053334.9 8291288.3 10422602.8 9266070.1 7350778 8118057.7 4524667.7 5057860.6 8579246.6 1954454.8 2283870 7827885.1 8314838 5755706.1 7763156.7 5512841 11472439.6 7737354.7 8740311.4 10931213.3 6616281.2 4602455.8 8453841.6 6140744.8 5404099.2 11868316.8 5920624.6 1393893.9 12211501.3 7288417.8 7569126.2 3259625 1417324.7 1123498.4 0 2767633.7 3997676.3 4083006.6 11212895.4 7268505.8 7572469.9 6646254.9 4854704 8958165.2 7344023.5 9179806.7 8420084.8 7035136.5 6635318.5 7715640.4 5745723.1 6462309.5 7823136.5 7325704.9 5929189.2 8497636.2 9028363.1 7089567.6 3660915.1 6214884 5571743.1 10660729.1 7059965.6 7992489 7507198.4 8611367.3 5580040.5 5744880.1 6947279.3 5668329.1 8921548.3 8636659.7 28808493.6 7467453.4 7281083.6 6777455.7 5810165.7 6741847.1 6480548 6031993.3 10134167.7 4749164.8 4940316.6 3450448.5 0 5151945.4 39016.8 8268062 8342477.7 9773837.8 17471122.6 7116056.8 8106343.8 3384851.9 7840912.9 6932324.9 5469546.4 7736215.7 6745734.1 12084907.2 8117325.2 4998627.1 5620871 12123496 12865777 9297155.9 10540436.3 9253885.2 3865938.8 2035400.7 8222980.1 5466798.9 10784959.8 4812399 6730152.6 7233581.3 5185859.4 8077959 5372736.3 6260492.9 4797235.8 10501731 4739272.9 8892636.1 5441637.6 5553334 7952086.8 2843540.3 4533579.3 9060143.5 8310045.4 4029910 1940644.5 0 4349063.7 3590961.5 3812114.7 6285898.4 12633608.2 9226271.2 8731790.2 9863521.5 9364441 7996187.4 6342919.8 6357793.9 8855827.5 5130630.6 7994166.6 6217897.5 9236427.3 6170092.6 7194075.4 5220734.6 7592071.9 6259108.7 7844665.2 3827914.2 4174594 6669051.6 6214634.4 9290506.2 8117211.2 8069692 6252246.8 6121092.3 5616498.6 5715376.8 6217760.7 27384270.2 5983159.8 5246634.3 7961226.8 6288905.7 6461328.9 8479496.5 8598653.1 6119436.3 3627243.1 3257385 0 5650494 436.8843_58.3 - - - - - 436.8843 58.3 4 437.1012_106.2 0 0 0 0 1970501.2 1239258.8 993374.2 868944.1 0 1067751.2 1013030.2 1070083.7 1706569.5 1357928.3 953907.3 1197349.6 1219084.7 1163706.8 840902.5 1085138.5 1092511.6 1419349.9 1614572.1 1421759.8 1498132.7 0 0 1032270.2 1756960.6 1727969.2 1202240.8 1786387.3 986720.7 1157928.5 1542463.4 1164352.1 1063049.9 1320117 846970.1 1264552.7 2033107.9 947804.8 1424335.4 2095773.6 1968317.8 2103491.2 2335284.1 2209459 0 0 0 0 0 0 1428834.8 1977879 1303683.1 1313732.8 2816830.8 1648209.2 1731213.5 1857763.3 2195161.6 1716337 1623750.8 1835419.6 1342517.3 1548083.2 2286835.6 1869024.6 1297539.3 1292362.9 1382312.2 1408093.5 0 0 1381662.6 1712628.1 1433175.9 1503021.8 1443201.6 2032937.3 2463382 1163908.3 1602917.6 1036619.7 1117566.6 1241639.2 1318704 1164743 1407597.5 1098512.4 1001223.6 1449633.2 1439906.9 971590.5 1044249.1 0 0 0 0 0 0 1148191.2 1945264.8 1429255.2 1791695.7 1319553.9 2349568.4 1755745.4 1832811.5 1416644.7 1227476.7 1354989.7 1578450 1290279.3 1004467.5 1082638.6 1206883.6 1111113.7 972173.7 889131 1076076.5 0 1196396.4 1236503 2228606.9 1072713.2 0 1099668 1087560.6 0 1364156.7 1277120.1 1473374.7 0 0 0 746828.2 1927719.4 0 0 768409.6 935163.9 0 1956841.1 0 0 0 0 0 476798.5 0 1051933.7 0 0 1646975.4 0 1644045.8 2066846 1895279 1478607.6 1785642.1 1756096 1701386.8 0 1146600.6 1147818 0 1491572.8 1293677.6 1603751.1 1365226.4 0 349510.7 0 2055547.4 0 0 1658870.1 1048168.2 1202312.4 0 0 0 1069869.2 0 1117552 0 1536553.4 1089253.7 950881.9 0 914527.9 1257669.2 0 0 0 0 0 0 0 1269422.5 2003608.5 1613668.8 1127644.2 1594398.4 1291295.9 1830415.6 2012443.6 1355296.1 1534770.5 1465894.9 1749256.4 997683.9 1998356.4 1432401.6 1147195 1705284.1 0 0 1543644.3 0 0 2183532.5 1145130.6 1136651.1 0 0 1561607.2 1102702.4 867452.4 1143207.4 1686391.1 0 1194292.1 884589.5 840478.4 0 1772499 0 729181 695811.3 0 0 0 1089008.7 437.1012_106.2 C05820;C10365 (L-Seryl)adenylate;L-Seryl-adenylate;Knipholone M_[+3];M_[+3] Multiple NA;NA 437.1012 106.2 2;2 437.1936_27.1 132442316.9 95110776.1 50777136.7 46871992.4 173835080 171740513.3 165342568 245417496.4 220134644 189193215 105675879.3 192514787.7 187923675.2 259983172.8 222140315 176638547.7 245900335.4 222927542.1 130579055.4 262979447.6 207580359.8 181831622.6 222853438 117935763.7 472537463.8 56223004.8 55957218.5 213115605.6 171830807.5 182662821.1 276252902 188883844 118228715.1 197776960 165941487.8 133192275.1 231155346.4 213415576.3 211647747.4 232649448.7 128357912.8 159223955.4 161913803.3 172442672.4 139405542.5 129240200.4 158945742.1 130270667.5 54614233.1 47174752.7 64103446 70820445.3 76981342.7 75338178.4 194154737.7 155813532.3 194978249.7 202608855.6 168311376.3 208553842 187304312 177894156.1 172844306.2 176896490.4 207869175.5 175789238.9 157482499 187844825.7 162590182.1 303271542.8 218502194.5 270015436.8 153291416.8 187577246.1 59175671.9 58736796.6 543524712.8 140756384.1 217268628.4 203843636.8 198147674.8 189196004.7 151142844.7 184149398.3 121808592.5 150342337.1 206077857.1 184940644.3 237749403.6 151111672.6 163866542.6 179895676.9 235726821.1 173199589.3 154263885.2 150403505.4 145494119.1 63586858.2 59578090.4 97293575.3 24968008.8 52743115.8 57002309.4 197232930.3 186417802.8 180568758.7 202387939.3 220013938 207385654.5 296457024.7 196720714.9 214815436.3 277177712.9 211084453 133473550.1 213499253.3 85821920.7 176620435.4 202293704.4 183661923.2 192395194.8 104753574.4 167589860.5 32293181.8 182751727.7 131922162.9 44546401 279313479.5 142560372.1 186168615.9 186536389.3 122552393.6 159863003.1 264659864.3 237171030.6 147847587.3 217988302.3 207200153.3 303670514.9 171497062.1 227895212.6 180349431.3 149764143.8 256114165.6 149532824.1 169996692.8 42689252.9 38515508.8 54756747.3 79340035 55508751.4 71061149.7 162194879.4 191189024.9 99077295.3 222924125.1 162375056.1 393300046.4 145638482.6 169106521 189595441.1 176355878.5 172307552.9 228278509.5 133746715.7 158118449.7 165093251.6 152874186.3 135552593 182222034.5 198490202 160432589.6 190848554 74963953.4 83318040.8 110614854.6 193508128.6 231796082.9 170657193.3 249375991.4 157105786.7 199136305.9 209277198.3 191725370.4 267452753.8 200499414.5 183626379.8 198150336.8 503186336.6 201800532.1 140270429.7 194632015.3 163252464 159626735.5 164280769.7 161506161.6 66529977.1 54378986.4 97327110.8 83322818.9 81048562.2 78380933.1 138047489.9 198394857.1 211019097.4 148174201.5 175170371.7 229975686.7 167918362.1 147329783.5 289164756.7 154499274.3 130209992.4 245493974.8 159706174.6 176153212.6 137708481.7 188093021.4 229076551.7 317961702 243226674.9 174399760.2 23286731.5 19995465.2 188932007.1 164834084.4 153665292 162815527.7 251015317.6 201153756.2 281887796.5 191256414.4 238211414.6 249595719.9 18131294.9 245185399.5 133465219 218204202.8 225566545.1 184078929.8 195867356.2 147181320.8 277605806.2 52108845.9 47457538.3 55891275.3 112950289.2 437.1936_27.1 C10658;C12512;C15382;C15440 Magnoshinin;Eplerenone;Estra-135(10)-triene-36alpha17beta-triol triacetate;Estra-135(10)-triene-36beta17beta-triol triacetate M+Na;M+Na;M+Na;M+Na Multiple NA;InChIKey=JUKPWJGBANNWMW-VWBFHTRKSA-N;NA;NA 437.1936 27.1 2;2;2;2 437.3254_24.8 830790.5 0 0 0 1130249 2858573.9 2202558.6 1760393.6 972707.1 2309358 688948.9 2077050.3 14217.5 662421.1 1470045.6 5940354.9 260398.2 1114019 258661.1 130229 4219410.2 5723061.9 1808569.9 1785587.7 971902.7 0 0 5536756.2 1532958.8 996114 1323741.6 523502.2 2058734.3 2252952.8 497210.6 1220062.1 468717.8 137834 1264308.6 622014.4 0 2014772.5 630142.1 902119.9 1244133.6 3549446.1 961820 1722781.5 0 0 0 0 0 0 422990.8 532598.5 3206704.8 363020.9 2443272 1786338.8 0 981708 484720.5 1021416.9 183115.8 1801531.6 6536624 673296.8 1748402.8 1472538.8 413628 3270767.1 2038881.6 1256837.8 0 0 0 3093363.8 2604056.3 1898749.5 377585.2 1604383.2 304832.5 843756.3 3149518.8 5165540 2816342.6 87253.7 1455035.3 233379.2 561931.6 1017598.8 1877194.2 271053.4 703044.7 1630181.1 2658236.3 0 0 0 0 0 0 1357178 982219.9 1196918.3 903483.2 1355704.9 806936.1 1605246.5 1151818.7 1187435.7 1828753.6 1231747 1200418.6 869375.1 1648065.9 1107213.7 1304361.2 2525343.7 1109877 890113.5 1190375.7 0 1441931.6 1138201.1 1348391.7 948732.4 1233913.2 1430911 749098.3 1089002.3 1193731.1 1156846.1 1377326.8 1023538.5 1849562.8 0 2045343.8 6992876.7 1433543 1290016 9228819.5 756051.8 2244646.3 766031.2 0 0 0 0 0 0 5134798.3 0 2515600.8 1505343.7 1566674.4 905467.2 1212308.4 1069338.9 977451 2314046.5 665014 1745617.3 0 1143225.9 2686723.2 1655282.2 5308860.3 2903686.5 786589.8 744342.7 777877.9 0 0 0 949175.7 697300.3 0 615832.1 3450498.5 0 773483.8 87879.9 445343.8 526015.1 2139831.9 527483.4 0 756194.3 1482009 272472.4 5129890.1 1642619.6 1075781.9 801126.9 0 0 0 640698.6 0 0 193965.5 3147192.9 1566316.5 18928.5 2452154.1 726207.9 1567493.7 0 1438488.3 2728140.6 2306744.9 1644857.2 364729.9 1260608.4 3933852.7 244187.6 1189408.4 2838099.2 1921207 1597114.3 0 0 4044162.2 307957.3 1271129.2 1187257.5 569294.3 1497267.5 0 1101698.2 6260990.2 0 0 3979581.1 1545013.2 283512.8 2183401.1 1133855 438995.3 2496008.3 113084.2 0 0 0 1269890.8 437.3254_24.8 - - - - - 437.3254 24.8 4 437.3618_26 1606457.1 0 0 0 1897453.8 7812381.4 3408535.2 3513698.4 4308802.1 9767519.9 1281841.7 4368388.9 2712134.5 1552402 3640086.7 3260727.7 2459928.6 4478542.8 2860571.7 3626191.1 4899031.8 3785784.6 3129350.1 1397585.2 3865916.1 0 0 4629741.3 4282649.1 2420439.8 4199609.8 3421180.3 1995569.5 3882032.3 1739961.6 2977474.3 3324213.2 3033267.1 7613935 1747995.2 2754712.7 5037059.6 5346814.1 2521333.3 7316310.5 8170492.6 3543484.7 8198115.3 0 0 0 0 0 0 3119171 2676605.2 2862673.9 3829968.4 4003374.4 5564828.7 1585344.5 5186204.7 1748291.3 3563620.5 1218786.6 4385000 4299920.4 3326991.9 5726997.4 4543546.9 4158503.7 4210626.3 4283580.8 1757795.7 0 0 1415717.6 5687671.5 4765673.5 4254460.7 2881731.9 2628514 323487.5 2857365.7 7134138.3 3989050.2 7483547.2 2150003.2 5930857.1 2574689.4 3215401.4 2246627.5 5137155 2789255.2 4891213.2 4862575.6 8030262.5 0 0 0 0 0 0 4151592.5 4465238.5 3648912.9 3670909.4 3546516.8 4905930.8 3312566.3 2828357.1 3207473.2 3136598.3 1433734 4968534.1 3250428.6 4104828.6 3094465.9 3564912.5 6459950 1785596.3 4618264.5 4841662 0 2556646.2 3673261.3 2128381.9 2118435 3376559.9 3092251.5 2982649.2 4335536.5 2890243.4 3082553.4 3292355.2 2753956.1 2801284.7 13916263 5527846.9 4332087.9 4915413.1 4185877.7 3235931.7 908932.2 5685123.5 2277865.9 0 0 0 0 0 0 4157465.6 2618557 2463972.2 2654334.8 3585032.4 3453097.9 3836696.2 3200052.1 3182678.3 3803762.5 2812418.2 4577656.1 2487328.7 3207929.9 3989367.9 3440153.3 9257662.8 3324670.7 3894001.3 3430572.7 3520349.4 12892459.8 0 2222797.9 3383430.7 2345664.1 3638647.2 3459589.1 11344780.4 2786800.9 2854430.3 4669876.6 3545723.3 3502822.2 3617321.8 3701695.5 2888610.3 3295280.8 3676405.9 2915561.6 4172490.6 4153837.8 4116015.6 3293104.1 0 0 0 0 0 0 3818262.2 11780921.8 3443378.1 3370939.4 2869933.6 3580422.7 3399906.2 4249356.7 3906852 4855695.4 5191890.9 2260800 3503884.3 3294789.4 4428953.9 4247924 3400229.5 4869862.9 4648657.4 3288812.1 0 0 10269741.7 3173891.3 1017031 3038061.7 3220679.2 2789282.6 3800521.9 7535432.6 3025470.6 1568334.7 905621.5 3278687.6 2882063.6 2149510.1 3120925.5 4191119.3 3379273.9 3977362.3 3484605 0 0 0 2612225.5 437.3618_26 C05446 3alpha7alpha12alpha26-Tetrahydroxy-5beta-cholestane;5beta-Cholestane-3alpha7alpha12alpha26-tetraol;5beta-Cholestane-3alpha7alpha12alpha26-tetrol M+H Unique InChIKey=XJZGNVBLVFOSKJ-XZULNKEGSA-N 437.3618 26 3 437.399_25.3 848619.9 0 0 0 2886390.5 2655069.2 2770146 833971.8 2693728.9 3405966.7 1885596.7 816449.3 9338132.1 1513844 7271129 744867.2 7145523.9 8435291.7 1275195.7 1540058.8 2932536.4 1442317 2841641.4 3100746.4 1995018.9 0 0 6352137.1 1740104.5 927850 6017248.7 1318379.3 2071690.5 3157055.7 1543144.8 22230089.6 0 10729964.6 3946068.9 6768176.1 1218478.9 2636293 4623177.9 1689230.4 3066067.3 2898164.4 1172063.8 4015066 0 0 0 0 0 0 6827663.1 151233.6 0 2336381.6 771276.8 2205239.3 0 1988252.6 0 11007257.6 0 9008848.4 9820382 3827615.1 3093466 2934990.1 6532520.2 1153793.1 10942050.8 8750169.5 0 0 0 184425.9 3068867.5 484188 0 0 2691532.4 2376632.8 579663.1 1195095.2 1451714.9 9163716.6 2082865.7 5467557.9 10195877.1 1170214.1 479461.6 0 5786690.2 3101756.3 2674617.6 0 0 0 0 0 0 0 3622917.2 3323661.9 593792.2 20022425.3 6264011.3 3041328.8 876825.3 1606636.1 733544.4 136738.5 2525462.5 0 7378013.3 629172.8 5841428.6 4149338.3 5286669 2317041.3 2857239.7 0 1424092.8 4803426.2 2801123.3 2126392 1081456.4 2442362.1 3641086.9 11703178.9 1486235.2 2052699.4 1701386.7 0 0 0 3594357.5 4570503.1 2069729.5 693816 541545.3 0 3214033.4 7046796.1 0 0 0 0 0 0 730189.1 0 0 0 7824626.1 4648789.5 5325397.7 3979569.6 2184157.2 5093840.6 736876.7 1725095.8 3341844.7 10229231 1764882.1 1877665.4 4525807 89105 598986.5 574787.2 1385046.4 0 0 0 1791712 871606 8827745.3 1536304 6960233.8 336339.1 919360.1 129941 656413.2 12415390.8 7946749.3 4258342.8 0 10013158.5 10096458.8 0 1599679.3 14626116.7 3225645.2 1235959.6 0 0 0 0 0 0 13492732.4 5163404.5 1877673 461698.8 1288064 1094497.2 1575158.2 3477409.8 15555576.1 1484499.8 2760004.8 5452017.5 428926.8 395285.9 2587697 11289010 686728.5 1760705.5 1239645.5 1310888 0 0 4978230.5 486300.4 9392425.1 4704080.4 3607805 6159009.1 1448690.7 2438113.4 5289958.2 784641.4 0 3777175.7 5523784.2 11420366.6 10390638.1 1691790.2 543084.9 1306193.2 1136806.4 0 0 0 3562989.5 437.399_25.3 - - - - - 437.399 25.3 4 438.1969_27.3 33641319.1 21773789.7 7775066.9 7157605.8 44924388 43678927.9 42643363.3 63063502.2 55645545.3 45355278.7 25816730.3 49374255.5 48542304.3 68000585.5 58475529.3 45425225 62512083.9 57321562.1 32219651.2 67064627 51990367.7 48003952.8 57107824.5 29578591.7 120677993 10769569.7 12908536.7 53993067.6 45525853.9 46741305.9 72203258 48554257.3 29426934.5 50846168.7 41822458.9 32745314.1 58137134.5 52324652.6 54822068 59275919.8 32044827.4 39852698.4 39622875.9 43051879.7 35349709.9 32550932.7 40541244.5 32860005.6 9329966.5 10604443.1 12930258.5 16683894.9 16603092 17335435.9 48247677.8 39631694.6 49531718.7 51042095.9 44150142.9 53542406.4 47129557.4 46058418.8 44195423.8 45336191.6 54063034 42897837.4 39029395.5 49513046.5 40451305.7 75029870.4 54849249.3 68300747.4 38769188.1 48637692.3 10587545.2 13503120.1 143399600.6 35807451.6 55336776.4 51422505.5 50910971.8 47515100.5 38325834.8 48188160.1 31020387.7 38376515.3 52170118.7 47213129.1 60131064.3 37468055.5 41512668.5 44528340.6 59006959.5 44921050 39464952.6 37672616.9 34559991.6 10401878.6 12872500.7 22427365.5 4435568.3 8843381.6 11188693 48466890.7 48130707.2 47287628.3 50337780 56421365.8 52553825.5 74870654.1 50867742.4 54517284.7 69557838.1 56225844.3 34161285.8 53807727.8 20612144.8 44742710.9 51234470.6 46477363.4 50022018 26273723.5 41932030.9 4507919.3 44568600.3 32636787.6 10509049.3 69799397.9 37542646.6 46549820 47690324 31201303.6 40127878.4 66877629.6 60881224 37768858.3 56765764 52226887.1 77147607.6 44870409 59858545.7 45947207 37971648.3 64090904.1 38363588.2 43893873.9 5780898.3 4048123.8 10880337.7 17405205.3 11918752.3 15364782.7 40093552.6 49510837.2 24768512 57058503.6 40858130.2 104713455.6 38264779.5 43579943.2 50327767.2 45295806.4 43313072.1 58702977.2 33059312.6 37950471.2 42370349.8 38744225.8 34581699.4 45930109 49550114.4 42011536.2 48274724 14380561.5 17940469.3 28579954.9 49336093.7 59749758.2 42159512.3 62629503.5 38452569.1 49146567 51967345 48200110.7 68084432.8 48407634.6 46776568.8 50660150.9 129576944.5 51886871.5 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813567.4 883018 0 0 0 748544.3 1523116 2880191.9 754946.2 707346.3 0 0 0 873425.1 0 0 0 0 910443.4 0 0 0 0 438.8259_58.2 - - - - - 438.8259 58.2 4 438.864_45.7 0 0 0 0 0 601641.7 693076.2 0 0 1267712.7 0 1532557.6 1454894.6 1123662 0 772084.4 1321472.9 562142.8 1091370.1 0 1303897.5 587956.9 476786.3 359030.1 254393.8 0 0 0 1522287.6 0 1334377.1 1058583.3 1445553.7 647456.7 0 605182.5 1207301.8 0 0 1322951.3 822913.7 1020215.7 1017918.9 1784209.3 879669.1 1306970.7 1247173.4 2029455.7 0 0 0 0 0 0 0 1247296.5 1413820.4 1670290.3 552932.4 921910.3 841809.7 856139.9 1929350.1 403424.6 257507.2 1223747.7 1517503.8 616668.5 1354333.3 1430334.2 875159.8 1700555.1 971568.5 939846.8 0 0 0 1068640 1291886.8 612259.8 0 305963.8 1025557.5 946762.6 430586 787842.6 0 1352255 1301882.8 1587586.4 213539.5 0 0 816241.2 692438.5 531970.8 0 0 0 0 0 0 0 0 778267.3 0 2168977.1 1244459.9 581442.7 608106.3 0 669596 667587 896347.8 789257 526234.8 1046995.6 462955.5 618910.9 1649578.3 0 1619757.2 1323572.4 0 1172338.1 2274423.6 0 1272234.5 1047138 687974.7 623649.7 1068386.2 1755386.1 1112051 640630.5 0 823429.6 0 805797.5 924971.9 637480.2 1833927.7 126878 1173294 0 0 0 0 0 0 0 0 0 0 0 1008039.4 0 0 1051633.2 0 0 0 1276037.8 0 1699794.4 0 0 1481300.4 470575.3 0 855136.3 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 0 438.864_45.7 - - - - - 438.864 45.7 4 438.8807_58.9 2989123.4 0 2116933.1 2443661.4 4801736.5 4794865.5 6607529.4 7451846.4 6371415.9 4116313.4 6593974.1 5137012.6 5063296.9 5893875.7 5918439.2 6036025.9 5069630.4 5613433.3 5207864.9 5130279.2 4900091.7 5717131.7 6467019.8 7006098.4 4675636.7 2064414.7 1819879.2 5989457.2 4457109.9 6872189.8 6102013.3 5825901.3 4863936.2 7416842 5849864.3 5318388.5 5266212.8 5443462.5 5868900.2 4735632.7 4331997.6 5976871.8 4975563.8 4241964.8 4924994.6 5082097.2 3532832.1 2933696.3 2062089.8 0 0 0 2836850.2 2484265.1 5631433.5 4976031.1 5107352.8 4742187 6971048.8 6526038.8 6688117.3 6112504 5393206.5 5653444.5 7139946.6 5580202.2 6129246.8 5814232.5 4055498.1 4366408.5 4535737.9 5185754.7 4766698.1 4333370.3 2410455.9 2679044.9 6210510.3 5223054.8 5454929.3 6112476.2 5489869 6810489.7 5136199.6 5286502.1 6258200 4898334.4 4248730.7 5054548 4086767.8 5973516.6 7209782.2 4706854.9 1700800.3 5363069.6 5338901.2 4604058.3 3598678.8 2490803.7 1913683.3 0 0 1853161.6 2195015.4 7822726.3 4135011.2 4513552.4 5377141.1 3467433.5 5948930.2 6198893.2 6754381.6 5446239.4 4496401.2 4285599 4357088.8 3726658.6 5230965 6255523.2 6590155.2 4872099.3 5751551.1 6038168.4 4698759.8 1988515.2 4796017.1 4090990.2 8667886.3 5592537.2 5199637.1 4891804.6 7227441.7 4525396.8 5628170.6 4841098.9 4935349.9 5787136.4 5290529.2 0 5074313 3921436.7 4861674.3 4683184.6 4086557.8 4265467.2 5711789.6 6530650.1 2893591 3416263.4 0 0 3247517.6 2047017.1 5347746.8 5544790.4 5331526.7 9239254.5 5582344.3 5419083.1 2657052.1 5627751.8 4967994.6 4314703.5 5848442 4625152.7 5893849.9 6286552.4 3973946.9 3212765 6268934.2 5803776.6 5976193 4994688.5 5346735.2 3056515.5 2205083.9 5663769.3 4701601.6 5784219.7 4333843.6 4718847.4 4953069.4 5207176.4 5839530.2 4522240.6 3887136.1 4207375.4 7352922.6 5007017 6742380.1 4815784.4 3588623.2 5775166.9 2236131.4 3460717.2 5375643.7 6063890.3 3459583.3 3189969.9 0 0 2564546.7 2759854.7 3987646.9 7135260.3 6168571.3 6422621 6635816.1 5368205 5713662.9 4398687 4947919.9 6702468.3 4633347.5 6058990 3938233.3 6277632 5805978 5761209.1 3201304.2 4306583 4253894.6 5598837.6 2288979.1 3071230.6 4720238.8 5457362.5 8066867.6 5729597.5 6015430 4700012.9 4540301.1 0 5158945.3 4919785 0 4437321.8 3667717.5 6320291.8 6310811.4 5261232.7 5350887.7 5963473.2 5011755 1997664.8 1873577.7 0 4602298 438.8807_58.9 C07636 Iodoquinol M+ACN+H Unique NA 438.8807 58.9 4 438.9861_59 0 0 0 0 1890075.3 1014622.8 0 1389232.5 842555.3 1649876.1 7613490.7 1217295.7 1681055.7 944459.5 511795.5 527042.9 1258011.5 2413442.5 1272595 2621276.6 1156949.1 1547646.4 0 540593.9 1091725.5 0 0 0 2674905.4 0 992971.8 1388599.4 1211873.6 1353487.8 4789938.4 0 602907.6 0 759131.4 1831452.8 0 1331871.5 586083.2 0 1897600.1 48064.2 0 740954.9 0 0 465795.2 0 0 0 862789.1 814195.1 5340349.8 4454968 892070.2 903201.2 1664762.7 920692.3 0 810041.5 0 0 1182754.2 0 746099.4 878286.3 949817.3 1631307 0 0 0 0 0 2242346.8 954909.6 0 804334.4 0 3884685.2 0 659060.1 0 1132174.3 1042247.1 857709.3 0 1579970.3 1190858.7 6965458.1 0 0 838011.5 1750287.4 0 0 0 0 0 0 4332873.7 0 0 0 402250.4 0 1373682.6 1738360.1 0 1221510.3 1375622.7 0 951891.3 0 1283841.3 0 1994905.3 648882 1219194.8 1153556 0 0 1518782.7 0 843837.4 0 971220.3 0 551587.7 2656771.4 0 0 0 1444390.3 0 569840.8 0 769204 1475303.7 467808.2 6259472.8 959426.5 2193238.3 0 0 0 0 0 0 979344.6 0 0 0 0 949471.2 2568869.2 0 0 825244.8 352829 1377860.1 0 550251 0 0 0 0 0 3065160.4 1997704.7 0 0 0 2477021.4 1758770.7 942121.4 673406.1 5897020.4 749767.4 0 1775804.1 678177.4 492461.5 0 0 691986.1 0 1261828.3 382590.7 4449774 829856.3 0 0 0 0 0 0 0 0 1084955.9 0 0 886152.7 0 0 730536.7 0 0 0 661873.2 0 0 0 688938.6 2760378.5 1761649.5 0 1271357.9 4241125.6 0 0 908021.9 965259.6 1403929 2661338.2 0 880552.7 3012363.6 0 392479.5 0 0 3976224.6 326192.2 625382.4 0 0 0 0 806135.7 0 0 0 0 438.9861_59 - - - - - 438.9861 59 4 439.1152_99.7 11093102.5 3668894.7 3950481.2 4536049.2 9003466.4 4674188.1 4274013.4 4159834.2 4365971.4 4475816.3 4307428.7 4476791.5 5502472.9 4627921.7 4078296.2 4044418.5 4500052.2 4038433.5 3466691.5 4738915 4464563.9 4620855.5 4512360.8 4335870.2 3788965.3 0 3475878.3 4670612 4384462.2 4360863.6 4419741.3 4670724.9 3634656.4 4192700.8 3924916.7 3928440.2 4015520 4290285.4 3566766.2 4172592.6 5054560.8 3579796.4 4186985.4 7424838.1 6769370.8 7116459.1 8600900.7 8117454.2 3432433.5 3508258.1 7629244.3 5149403.5 0 0 4715722.2 5150299.2 5156959.8 5445491 6732973.6 6207429.2 5530102.8 5233971.8 7285535.9 5190789.8 6206548.9 7027370.1 5802357.3 6133625.3 8156608 7574411 3729249.4 4447022.5 5644995.9 6506411.5 0 0 4917749.8 7092630.2 5301844.1 6379837.9 5626051.9 8621129.3 8923963.5 4300517.3 4390396 4756522.3 4317103.8 5187068.9 4990602.8 3265450.7 3396139.4 3778317.3 3730375 3440073.5 4778033.6 4356325.8 4766158.4 1289714.9 2206424.3 0 2491298.4 0 0 2657365.8 6953465.2 5146248.9 6641752.4 5974276.8 5745544.7 7216830.3 7107113.3 6752442.1 6531719.9 6455694.1 6209012.6 5383512.3 4074440.3 3673219.4 3959222.7 4198006.2 3366387.8 3836204.2 3456153 2073090 4398835.3 4732809.5 7076457.5 4918544 3645124 5206074.1 4206396.4 4182061.3 5723939.8 5271991.5 5484505.2 1610220.5 2764365.9 0 3007540.5 7510849.7 4553150.5 3124965.7 5059052 4099967.3 4754663.7 5442529.5 0 0 0 5310594 3344725.5 998704.2 2460379.5 2985143.8 5276317.2 1107681.7 4377505.2 4885556.2 5411532.7 6141498.3 5325484.4 6672697.4 5006721.1 5050370 3420360.7 5783940.7 5653437.9 5767807.6 2736595.6 5448743.5 6198773.5 5192157 4972375.3 2542355.5 1316021.6 5303049 6714251.3 5575711 4520418.4 7486909.5 6071712.4 5713268.7 4022436 5985799.2 6052702.9 5703743.8 5764756 5559516.1 8072079.5 6503082.4 5481907.2 6452943.3 6742592.8 4711758.7 3667402.8 4459088.8 3788947.5 2725227.7 3830248.6 4691195.2 2563049.3 2942924.6 5760542.2 2804475.9 6505317.4 5807227.1 5803911.6 6007719.9 5689122.8 6411888.2 6970650.1 5701096.5 5830780.8 6966979.5 6671104.4 6594674.6 6649135.1 5546073.9 6067837.9 5786348 6668359 5789690.3 0 2018989.5 7403503.3 6235441.5 4686925.2 6186276 5180215.6 6082496.1 4609635.8 5644965.5 4059750.4 4908810.3 0 5171030.2 3915743.7 4581580 4256731.3 4810640.9 4449317.8 2515117.1 4618365.5 1289247.2 1341368.5 2849872.6 3658465.7 439.1152_99.7 C05646;C05830;C06627;C07593;C08653;C10076;C10417;C13703 5-Hydroxyindolepyruvate;8-Methoxykynurenate;Xanthurenic acid 8-methyl ether;4-Keto-anhydrotetracycline;4-Ketoanhydrotetracycline;4-Keto-ATC;4-Dedimethylamino-4-oxo-anhydrotetracycline;Rotenone;Malonylawobanin;Macluraxanthone;3-Hydroxyblancoxanthone;Deguelin;IAA-94;Indanyloxyacetic acid 2M+H;2M+H;M+ACN+H;M+2Na-H;M+H+NH4;M+2Na-H;M+2Na-H;M+2ACN+H Multiple NA;NA;NA;InChIKey=JUVIOZPCNVVQFO-HBGVWJBISA-N;InChIKey=HXWHJZIJSNBCJX-UHFFFAOYNA-O;NA;NA;NA 439.1152 99.7 4;4;4;4;4;4;4;4 439.1987_27.4 3826448.8 0 0 0 7525669.9 5632348.8 5076918.7 7261280.2 6577238.9 3778996 1519203.8 4733552.6 5508863.6 8271556.2 6371233.1 4519604.8 8171714.6 7242793.2 2665672.2 7657180.8 6149924.7 5502681.4 7241349 2122828 16147494.4 0 0 6205278.4 6726460.8 5001747.2 9206890.2 6866559.7 1972786.8 6000120.4 8154075 4788646.7 6294543 5288498.4 6159963 6771262.6 3142019.1 5199340.6 2136629.6 3842069.3 4578413.4 4399212.9 4359058.9 3632022.2 0 0 0 0 0 0 5285995.1 5348800.6 5523582.7 6673372.4 5461859 6394678.4 6850164.2 4797271.4 4550103.6 4758788.5 5459191.3 5319731.5 5557499.2 5620628.5 5585863.5 7933092.3 5908480.7 6969522.7 4736766 6113636.6 0 0 20058706.9 2601638.4 6862311.3 5064302.9 6016635.3 5184666.8 3615235.7 5100169.2 3756024.5 4571483.8 5841777.6 7382715.6 8141734.8 4682234 7280440.5 4624010.1 6562126 7549626.2 4532280.3 2894386 4154283.9 0 0 0 0 0 0 5210900.3 5465284 5864316.4 5649490.5 6950295.2 5875718.6 7966704.8 5634815.1 7811922.8 7344455 3897871.4 2004262.2 6353723.3 590594.5 3283918.2 5883291.5 4636744.3 4999320.3 906425.7 5168092.6 0 4697150.7 3737803.2 0 6135957.2 3711153 4655337 5217093.4 3631533.3 4916841.4 12846674.1 6916124.1 5849892.6 8842912.6 8549199.8 9355290.6 5881072.4 8150293.8 5066324.3 6338721.3 8152154.3 5556070.7 1007158.1 0 0 0 0 0 0 4476838.2 5359698.8 2624406.5 6134053.9 4783495 14204975.1 5166668.7 4433773.3 5142399.6 4940135.7 5243171.4 6550936.4 3733853.5 5991539.6 4592911.4 4877406.9 3741495.2 4871065.2 5680182.4 5378116.3 6840474.7 0 0 2796469 5300451.3 7510478.3 6246850 6730404.9 4790502.4 6029773.7 5659836.9 5447863.2 7469088.6 5416206.8 5397230.7 5120210.1 18283923.2 5584210.9 4682344 5583536.3 5822529.4 5520357.2 4431621.7 4963905 0 0 0 0 0 0 2155421.8 8822913.9 6030218 2735712.4 5013086.6 6956594.6 4584306.5 4843134 14132696.9 4027007.4 2860923.8 7357973.6 4233852.5 4870435.6 4463596.7 3431776.6 7114779.1 8226436.5 6657609.5 4426848.2 0 0 5189758.3 2747795.4 4645440.4 6098628.6 6830793.6 8356064.5 8304679.5 3805967.1 6512496 7980446.3 1444156.6 6807556.2 1955243.7 7328929 6942370.2 4564203.5 5643648.4 5011645.3 10138794.4 0 0 0 4038188.7 439.1987_27.4 C11092 Azocyclotin M_[+2] Unique NA 439.1987 27.4 2 439.2135_78.4 5183318.1 0 0 0 3237140.8 3928461.5 4585234 3593063.6 5176764.9 0 1679685.5 3704911.9 0 0 2579352.8 2646738.8 3227558 2496408.9 2372825.9 3570493.1 3947383.7 7548921.9 4971961 2507482.2 6484855.9 0 0 2945563.3 11954127 0 4697447.5 4241223.3 1045305.2 3188623.4 7700436.7 914655.6 0 1810464.5 3646997 1226460.6 2087365.3 2834886 1998853.2 3962455.6 2130638.2 6387054 3729622.7 3752644.2 0 0 0 0 1397041.1 1673015.7 2504219.3 2515225.7 2581008.8 4009951 3179025.6 5049048 8577797.6 1794409.8 4921060.7 3266493.4 6655034.1 5537910.7 7424481.9 3603064.8 4097937.8 7025924.6 0 2111738 2718455.3 8742705.4 2234660.3 8425703.1 2502468.1 6856394.9 5201722.6 6083273.5 3039186.9 7464096.9 8572105.2 1628715.5 2384395.6 6048660.6 2933513.6 3453594.2 5231053.8 2186815.4 3207750.4 716496.2 2729913.3 5689315.9 1850869.5 4366911.1 4896547.3 509722.8 0 0 0 0 239906 5626533 5541841 3287312.3 4113819.7 4039488.5 3992870.9 9114370.2 6894128.4 3059186 7986674.2 7326809 3610286.1 3495976.4 1970639.6 1408833.9 2490202.6 3952827.9 3741037.4 2673336.9 3253012.9 0 2062425.8 2431379 10166332.7 3038556.9 878876.8 4237023.8 1693980.9 1824145.5 5027690.8 3632057.7 2011579.9 1777978.4 1846388.3 0 4890872 3393628.3 3187193.6 3775656.5 4650394.8 2567885.7 5758184.2 8173008 2067298.2 2224635 0 0 0 0 6117116.5 0 0 0 0 0 0 4703696.2 5668122 5593655.1 0 0 0 7208494 1837004.3 65862.7 3269657 4731127.8 0 5504435.1 4308491.6 0 0 0 0 7008593.3 5422043.6 8202153.1 3212021.9 899348.4 0 2186612.4 4792160.6 0 2654780.7 2459643.9 5264784.8 2284375.8 2162898.9 0 3099115.9 3781463.1 1665464.3 5436306.3 0 0 0 0 337880.8 0 5651425.9 2194349.1 5851661.3 5267451.9 7250545.5 7439435 7195292.3 3229197.1 5051547.3 5987988.2 6918255.6 6595542.8 4632154.6 5940877.8 7936166.6 3504901.4 2803007.9 5596634.1 5083269.9 8520358 2688591.5 433391.5 2756998.2 5830273.8 2570295.3 3521716.4 1386285.1 4006788.1 4014360.9 2805685.3 2119662.1 0 0 2702633.7 3459638.6 3897065.8 0 2411666.2 2545642 3251515.9 1620186.6 0 94102.4 0 1371408 439.2135_78.4 C17446 Kurarinone M+H Unique NA 439.2135 78.4 2 439.2561_75.8 0 168922.1 0 0 0 2427159.8 0 0 0 0 0 1440562.4 192104.9 124387.3 2334138.6 525060.3 0 0 0 0 0 980713.9 1768061.1 0 0 0 0 0 475584.4 2846896.6 0 0 0 0 735413.5 0 0 3544761.1 0 528988.1 680594.7 0 1531497.7 0 1528931.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1122657 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1070927.6 0 0 0 0 0 2518855.8 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 434858.5 0 0 0 0 0 1378143.5 954266.7 0 0 0 0 1885720 0 0 1235815.2 0 0 0 0 0 0 0 0 0 481439.4 3344612.1 893573.8 0 575566.3 0 0 0 0 575779.6 0 0 2788438.6 0 876573.8 0 0 0 0 690668.8 0 0 469202.5 0 2106325.2 1950711 0 1181167 3301148.7 0 234242.7 0 0 1069390.7 0 0 0 0 0 0 0 3002881.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 559248.1 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 0 439.2561_75.8 C01552;C10857;C12332;C12340;C16259 Amastatin;Darlingine;Militarinone D;Ancistrotectorine;Petromyzonol 24-sulfate;5alpha-Cholan-3alpha7alpha12alpha-triol 24-sulfate M+H-2H2O;2M+H;M+NH4;M+NH4;M+H-2H2O Multiple NA;NA;NA;NA;NA 439.2561 75.8 4;4;4;4;4 439.3013_37.9 0 8384292.2 4654054.3 6653387.7 2020867.2 0 0 0 2054630.5 0 11973405.1 2174844.2 767732.8 1282946.1 0 1497224.1 0 0 2434034.1 1126061.1 0 0 0 3137096.3 0 4590817.4 4346413.7 0 0 6274196.9 0 0 7084984.1 0 3655313.9 3956665.5 5188322.1 0 0 2218536.2 0 0 0 2145725.9 0 0 0 0 5028264.9 4972795.9 3752775 3128457.3 4556268.3 6269776.1 4970219.4 0 0 1564814.9 0 0 1555026.6 5989229.5 0 0 4279830.6 2262386.7 0 0 0 0 2795542.8 15959.3 244633.5 803144.2 2629577.4 6161051.6 0 0 0 0 6019015.8 0 2391457.6 0 0 0 0 11442672 0 0 1247678.7 9258903.5 0 0 0 0 0 5379390.3 4880927.9 4047781.4 4971105.5 5035044.3 4719066.6 0 0 0 3830651.5 4361959.5 0 107967.9 0 0 2394271.4 3998280.7 2955298 642559.6 1050135.5 4452969.8 5954715.1 0 0 4660172.3 1356149 4984051.1 0 0 0 0 7377143.3 0 1208828.7 11130881.5 0 0 1346044.6 6064005.9 0 0 0 1771461.6 0 9367185.4 0 2447602 0 0 4962978.7 4068212.8 4716937.4 4422149.6 4842326.1 4655797.7 0 3749266.1 0 2990562.6 0 0 0 0 3398617.5 0 2855639.3 0 10015392.8 9989981.9 0 1939971.4 7646084.8 1810916.9 0 1744379.7 7331368.2 6190450.7 3790211.3 11267313.1 1899976.1 0 1029647.6 0 0 7793394.9 0 1289461.4 2718995.7 1155740.6 0 0 2899954.4 1109439.1 0 0 0 1213797.7 1024214.7 0 3141391.4 3032358.2 3598526.2 10383502.7 5669348.5 4013923.1 0 0 0 0 0 0 2780706 7813940.3 0 0 0 3971813.1 0 0 0 5441724.2 978762.2 0 0 0 5216839.5 5433070 0 0 2346969.9 0 1834717.5 1902903.1 3683952.3 0 0 0 0 0 3854705.4 0 3669380.6 0 0 0 5645722.4 4257352 4227896.3 6253851 0 439.3013_37.9 C10125 Ammodendrine;Spherocarpine 2M+Na Unique NA 439.3013 37.9 4 439.3414_25.7 0 0 0 0 0 4199592.3 1040791.1 1114180 0 0 1705532.7 1797900 0 0 184970.7 0 0 946317.4 509930.7 0 0 964023.9 1064148.7 0 0 0 0 3698098.6 1800707.2 0 6816827.5 1672581.2 8558500.5 0 0 0 0 0 1569020.9 0 0 1504882.5 697815.6 0 1577464.8 4374257.5 254029.9 1932848.9 0 0 0 0 0 0 0 1088711.3 0 0 1115189.1 2148830.7 0 750169.3 685772.7 341060.4 0 856492.9 6066926.3 1184810.8 1325120.8 140933 0 3431776.6 1596868.9 0 0 0 0 2458943 800265 1470232.5 0 1902491 0 265502.4 3517102.8 5177162.3 3856106.3 0 1310745.6 2920092.1 38008.8 0 8243405.7 0 677519.6 2103467 3369509 0 0 0 0 0 0 1055920.6 1885579.6 0 0 0 1741128.3 0 0 2306620 986523 0 3164919.4 0 832735 0 0 4194195.7 1515255.8 6305113.2 0 0 0 0 1343723.6 0 1311473.8 746922.9 0 1578711.3 1815134 2093091.6 0 0 659024.7 0 742099.1 125354 2163870.6 0 1602652.6 0 4644577.6 868893.4 0 0 0 0 0 0 3597976.4 0 1343755.2 1652631.2 1090282 1484959.8 4199135.7 0 715555.8 1521496.4 0 1567882.2 0 836161.4 3880267.9 754867.3 3626536.1 643660.2 970359.2 0 1569062.5 0 0 10814699 0 820012.6 0 1865595.9 4357801 0 1057810.1 0 579680.7 0 790243.4 0 0 0 1169660 0 5448243.8 0 1049008.2 0 0 0 0 0 0 0 1442249.5 3838476.7 871189.1 1097698.1 1284699.8 0 1322740.8 1697441.9 0 1771972.9 3217362.8 1201672.1 736363.9 0 2149519.2 0 0 2385739.1 2107474.4 1059858.8 0 0 3238733.2 1103714.3 0 0 0 0 716671.3 11849565.6 0 0 0 0 1388137.9 0 738229.5 1876726.8 1340385.4 2110404.6 0 0 0 0 0 439.3414_25.7 C01967 Ubiquinone-9;Ubiquinone-45;Coenzyme Q(9) M+2ACN+2H Unique InChIKey=UUGXJSBPSRROMU-WJNLUYJISA-N 439.3414 25.7 4 439.3638_25.1 0 0 0 0 0 0 919158.1 0 1456141 0 0 0 0 0 0 0 413353.2 0 1451459.9 0 2246027.4 0 774902.9 0 0 0 0 0 0 1877935 966175 0 0 1613419.5 659851.9 0 1151664.6 0 0 275971.7 1100160.9 2851592.3 0 0 2059930.4 0 1138497.6 0 0 0 0 0 0 0 0 870376.5 1022793.2 962512.4 2181499.4 0 404139.6 1009328.8 0 0 0 1174709.9 0 692458.3 1040221.3 763294.9 0 986263.4 0 2208571.7 0 0 1205363.9 0 0 0 2493400.1 0 0 0 0 0 0 0 0 0 591908.8 2717410.5 0 1664857.7 0 0 0 0 0 0 0 0 0 0 2690410 1411543.4 735412.1 0 1923682.7 395289.6 870147 707931.6 0 972704.6 2373057.6 906088.6 0 366440.7 0 0 1486178.1 0 1938149.1 0 1475636.4 1085627.4 879533 390956.6 0 1074319.1 1842347.6 926079.6 1674075.3 2232395.9 971968.7 0 955386.1 0 2930799.2 1129841.9 0 750709.4 0 2038553.6 0 1371460 0 0 0 0 0 0 0 0 1033894 0 0 0 0 0 0 0 0 781422 0 711677.6 0 0 0 293727.3 1542852.6 2360218.8 0 0 0 0 2011571.9 0 2545164.2 0 0 887176.9 0 1662133.5 0 0 0 2227167.3 1347123.1 0 0 0 0 0 0 0 0 0 0 0 0 0 1360737.3 0 0 1507260.4 993399.9 670598.2 0 0 0 1260313.6 0 719820.7 937542.4 1022782.5 0 411946.4 1644144.3 0 2451265.2 1038121.5 0 0 0 994319.3 192960.2 525370.8 0 1049626.8 1119292.1 0 1949919.7 0 0 1910546.8 1586792.7 1966029.4 0 0 0 2682501.3 2209681.2 0 0 0 0 439.3638_25.1 C10801 Cyclovirobuxine C M+Na Unique NA 439.3638 25.1 4 439.3783_25.3 792362.6 0 0 0 1634324.1 4935739.4 2454037.6 1418446.1 2823057.5 7758142.9 3512673.2 1807646.2 0 4590634.2 889372.3 0 0 1746656.2 1376712.4 3975019.7 1831878.8 3588471.2 2348055.6 846545.3 1896709 0 0 0 3302507.7 2898252.6 5242310.8 1764601.7 5042747 1985884.7 1059411.8 3138586.1 2431557.8 1596055.1 5384590.2 2921449.8 5709761.5 2510365.6 3991556.1 289556.2 5275922.6 5150242.5 968623.7 5308330.2 0 0 0 0 0 0 2574545.4 512483.6 3048080.9 701523.9 892580 4526555 1025866.8 1274807.8 1899677.4 2706741.9 1040427.3 3025622.7 1143047.6 1619131.8 4149802.8 2338670.4 3445939.8 5078507.7 2806121.9 0 0 0 0 3518706.6 3486923.3 4474676.1 0 3643545.1 1274393.6 1526690.3 2681374 1098325.9 2601008 0 4520177.4 0 1348387.3 0 0 3700823.5 715725.7 2284618.3 9227655.4 0 0 0 0 0 0 1982426.4 4917970.4 1508201.1 1230779.5 894472.4 3983270.4 1777275.2 2309809.4 2090647.5 1717075.6 2217765.2 4721801 6615689.6 4145699.2 2729373.7 1467025.8 5248558.6 1539922.1 4237507.6 2529002.4 0 2883658.7 7730341.2 1278776.9 1597558.2 2263927.6 1595920.3 1207068 1348833.7 638030.6 1268256.7 1116088.6 1063935.4 1298638.5 0 3850241.9 1828954.9 2762924.9 5016127.6 1376706.9 0 4073049 206771.2 0 0 0 0 0 0 2175347.8 0 2116551.4 1200725.8 1197030.7 1197374.4 0 5675866.4 1098961.4 2493324.8 1378575.5 1919273.3 0 3260389.3 2042925.4 2025073.2 7634134.5 1066783.1 2607292.4 0 1453976.1 0 0 0 3225574.4 6180200.9 1940582.8 2041588.5 9934369.9 1219424.5 1050325.9 3550427.2 1624250.9 1725114.1 0 2166090.7 0 2139298.8 1677761.5 3189942.6 3527822.3 1200000.8 1477524.1 2848851.3 0 0 0 0 0 0 1240610.6 7877764.6 1762954 931703.3 1890080.3 1452586.9 878618.5 0 1305360.8 2350293.9 2395782.8 1842617.7 1413230.7 2086219.2 6927346.4 0 2365935.2 2203513 1957920.4 1408684 0 0 6997662.4 5533035.3 5068111.8 6067239.5 1583170.2 1817166.8 5405244.8 0 3535968.8 945300.7 0 2504337 1582216 4105121.3 0 1954833.9 1416777.6 1910850.9 0 0 0 0 0 439.3783_25.3 C06545 Conessine;Wrightine M+2ACN+H Unique NA 439.3783 25.3 4 439.8818_68.7 3065016.2 0 1770929.6 1484154.8 915940.4 694517.9 955973.3 303254.4 1515915.4 2116970.3 399853.7 1284773.6 1089219.3 971725.2 1080465.2 1315498.1 807303.3 1124430.3 5090700.5 516083.9 1025152.4 720054.1 1425155.7 1091887.7 815744.9 1688956.1 287208.8 291713 4455521.4 1692958 2114601.9 2919805.9 1516069.1 1775880.6 1402913.5 956752.6 1137560.1 1177074.7 2761923.5 1358640.9 2216379.6 1348200.1 3509826.2 544624.5 1206371.8 2410508.3 1066286.3 563339.1 54322.6 365851.8 0 0 0 0 1160406.7 618406.6 1545831.9 588977.4 1477496.7 1080834.1 886880.7 160967.5 238183.9 760092.1 2371853.1 1571179.3 2595882.8 945088.8 1820802.9 1550455.7 5426153.4 708982.2 817864.5 1062383.9 0 4131597.9 809366.9 1439831.7 1602353.5 1613279.4 3713793 1217934.9 2579912.1 694932.4 3153526.4 2435042.8 660593.9 806729.2 859689.7 667037.9 1802836.6 1377818.1 2843679 2737549.3 988196.2 629099.1 619864.1 0 659421.4 0 0 0 0 1111083.8 2113610.7 2276332.9 2463005 1277700.9 1475915 1911254.1 1660305.8 1759627.4 1006972.2 878929.7 3075314.3 1472100.1 1027161.8 1036378.9 1106859.6 1536270.5 795235.5 782887.8 1655377.3 7731241 1042730.6 967518.8 1068918.6 1282238.8 871955.8 1104966.2 967871 1686733.6 3051275.6 1913593.6 936423.9 884926.1 1319787.6 0 1573388.5 999359.5 1024066.4 999064.2 866605.3 1297285.3 1026723.1 2669977.4 0 0 0 0 486684.1 585684.6 2232935 1120582 868655.7 808943.3 2787751.1 935479.7 761257.2 4156214.9 3237630.6 859594.2 834328.7 940430.8 1210049.1 1649195 1714231.1 1133366 1116534.8 3732706.9 2881576.9 1004510.3 1005907.8 2358076.8 2956782 1073266.9 1313757.2 949040.8 720207.5 706137 192103.8 1330917.2 670113.7 861079.6 2049566.3 3841224.5 1062622.2 1100620.9 869708.5 1131277.7 1029557.5 297947 649764.6 2045448.6 912173.6 1101954 0 0 0 0 0 1156078.3 300377.4 627519 818477.1 493708 4679869.5 2086870.4 837308.7 1528764.1 1621126.2 1435833.8 1250289.8 1462430.7 3402060.6 1010412.3 2166043.7 2126651.7 1383402.1 874014.1 696919.1 1289181 2462937.2 0 2243178.4 1766082.1 1786186.7 2219377 1193842 1141530.5 1412642.3 1747669.1 659682.1 491175.4 0 699284.1 706309.1 1150422 896197.3 3256211.4 750346.2 485270.8 575053.7 5174899.9 0 0 1136339.9 439.8818_68.7 - - - - - 439.8818 68.7 4 439.9558_61.6 0 6060814.5 1502429.5 1752238.9 0 0 0 2830509.5 824372.1 334187.9 0 0 0 0 0 0 0 0 0 223810.1 0 0 0 0 0 2325309.5 1802468.2 438731.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1019731.5 0 1860870.3 1559495.3 4795089.8 4751897.1 1647891.8 2726647.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1511971.9 1486639.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 934141.7 0 0 0 0 1213328.9 1450213.9 5073332.5 4466725.2 1611802.1 1514841 0 0 0 0 284888.9 0 0 0 0 0 0 0 0 0 0 1622901.6 0 0 0 0 1827506.5 734712.3 0 0 0 0 0 0 0 440734.9 0 569573.4 0 0 0 0 0 0 0 0 0 0 0 2507183.2 2755815.3 6458564.8 4867253.1 3572501.8 2897239.6 1278668.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4311566.3 913153.4 0 0 0 0 287573.4 0 0 206708.2 0 1044023.7 0 0 0 582377.3 0 0 775917.3 0 427918.4 0 201903 3869664.8 1880838.8 4700832 5779055.4 1210257.8 1105782.6 0 0 0 0 0 0 0 0 0 0 814029.2 350200.2 0 0 0 0 0 0 0 0 1815183.3 3934807 0 341696.9 0 0 0 0 0 1774845.7 0 0 0 0 0 174221.6 0 0 0 0 0 1692092.9 1512969 4022491.8 0 439.9558_61.6 - - - - - 439.9558 61.6 4 439.9764_69.5 0 0 0 0 564025.7 0 1021599.6 0 230768.8 12156.7 0 0 0 680069.7 0 0 0 394538.9 0 0 227771.6 692708.3 208073.1 0 9692 0 0 0 20573.4 0 150098.4 0 613594.1 598344.8 0 295220.3 0 839972.9 664824.7 1584098.2 666271.1 61154.6 0 2826494.8 622928.9 1245067.9 952455.6 1695906.3 0 0 0 0 0 0 746690.8 176080.7 225925.7 0 0 0 0 0 172242.3 370752.2 0 37402.2 358328.2 54072.1 0 940177.6 0 367444.7 1220079.5 17789.8 0 0 67027.8 0 1047007.5 113501.1 848218.4 1323184 1945493.4 0 0 396451.7 90.3 787938 785688.6 1329912.5 315796.7 591012.1 0 0 0 669807.3 295603.5 0 0 0 0 40651.1 2911874.9 1821076.4 167153.7 1132661.7 51706.8 143598.9 362701.2 1407121.1 485524.1 611879.5 1968077.1 205464.6 0 510657.1 487091.9 0 496999.8 281759.7 0 736694.1 194620.2 0 76113.3 332814.7 0 75325.1 0 47116.9 54397.8 992392 57006.3 41714.8 59075.1 717959.1 15269.5 0 40720.4 0 0 539646.4 47277.6 0 89153.7 475283.6 0 0 0 0 0 0 0 0 0 0 1470947.7 0 320649.9 549575.4 0 0 0 0 496285.1 9242.5 232893.8 0 0 0 0 0 0 0 0 0 506875.3 698684.5 1932720 136221.1 0 1233298.1 0 178552.6 0 0 475427.5 482397.7 1530681.8 199449.4 963732.5 0 119643.1 0 1395075.2 878978.4 0 0 0 0 4012622.1 0 236905.1 0 470679.7 0 0 0 251932.2 239099.4 374607.3 453432.3 522187.7 232837.7 0 471664.3 253462.9 305910.7 316468.8 451672.3 235468.5 242029.8 0 0 0 213593.7 214224.7 0 0 338350.2 374353 0 1193952.9 195439.2 0 538943.6 576350 0 248759.7 0 283107.5 217867.4 702334.6 0 0 0 505045.2 439.9764_69.5 C07766 Polythiazide M+H Unique InChIKey=CYLWJCABXYDINA-UHFFFAOYSA-N 439.9764 69.5 3 440.2764_43.6 13558474.2 0 0 0 3645807 0 1171372.4 2593895.3 948140.8 0 2889407.7 1276458.2 1158288.7 761630.8 4178444.1 0 831613.6 3458207.4 787886.1 6993480.5 0 5302859.2 6492696.6 4719157.9 12080963 0 0 6657054.1 1144968.5 1822573.4 1242371.6 27866.7 0 166151.6 1491118.4 5772065 9754601.3 8104234.8 0 122165.2 0 4714270.5 107899.3 9802282.2 0 0 395883 4298007.4 0 0 0 0 0 0 2301827.8 17352724.1 0 0 1775991.1 1566022.6 2160623.2 2353936.8 15942465.5 1773758 1734875.6 3100273.4 2946214.3 3003205.4 1350575.1 0 3764522.4 2853697.6 2602091 0 0 0 0 4464886.5 3068445.6 0 2505004.3 1657695.9 5087997.5 2204027.3 1913056.2 1155301.9 945351.1 1291144.9 1332258 0 10930084.8 1337527.6 10191831.9 1514348.1 2522486.2 0 0 0 0 0 0 0 0 2739826.3 0 0 941078.7 2392697.3 2927.6 6015659.4 0 861829 0 0 0 0 1032837.2 8140682.6 0 0 4852776.8 1574874.1 4573370.6 0 0 571688 0 2259994.8 0 3959741.2 1290960.1 0 2358533.6 4801759.5 978783.8 0 6802958.7 0 0 0 3284882.2 3635168.3 556733 1611907.9 2348263.1 3209362.1 0 0 14336681.7 0 0 0 2576252.4 0 0 0 15109397.2 1671370.9 1527276.4 2937619.2 1468758.2 1215369.2 1669084.6 0 0 0 0 817576.2 1126976.7 56997.7 0 0 0 0 0 0 1132894.4 3198464.9 0 3583467.3 4067035.9 0 1828849.6 0 0 3477323.4 4006501.8 0 0 0 2362608.3 5202887.3 7838569.1 0 1016678.6 10013039.9 0 0 3113308.8 0 0 0 0 1267944.4 0 6849380.3 615787.6 556997.9 3603850 2945697.4 1816145.8 1157719.3 11222867.5 6220806.5 1856918.2 2313243.4 0 0 1736070.9 0 0 988839 0 0 1029170.3 3682885.1 0 2401587.7 13186567.8 2865129.7 0 0 1385172.1 12883127.1 0 0 450975.1 8273726.3 505733.7 0 7530856 3606269.6 0 0 0 0 2546741.6 440.2764_43.6 C12796;C15061;C15157;C15346;C15823 Erythromycin ethylsuccinate;22-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate;3-Acetyl-5alpha-androstane-3beta17beta-diol 3-acetate;5alpha-Androstane-3beta17beta-diol diacetate;3beta17beta-Diacetoxy-5alpha-androstane;Progeldanamycin M+H+NH4;M+NH4;M+ACN+Na;M+ACN+Na;M+H-2H2O Multiple NA;NA;NA;NA;NA 440.2764 43.6 4;4;4;4;4 440.3161_25 0 9603207.4 14216929 10000019.9 0 0 1489820.4 0 0 474067.6 5209049.8 0 0 0 0 0 0 0 0 0 0 955885.2 1080804.1 0 0 12163241.6 9827800.1 3526614.4 982198.9 8336362 0 0 6366842.2 0 0 2265862.8 0 7420337.3 0 0 201829.7 0 0 0 338865.2 873684.2 0 0 0 9600259 0 12043465.5 0 14540474.3 0 0 0 0 0 384533 0 5846253.7 0 0 0 481816.7 0 363739.1 0 0 11958632.5 0 2248961 0 8001497 10174863.9 0 1672650.8 1465820.4 0 6154403.7 0 0 0 0 0 0 1272873.9 0 0 0 5682069.5 0 1569006.7 0 1400122.8 643361.8 0 10152650.9 10442771.5 10615063.5 14403017.4 10921441.5 1487399.6 0 0 3000372.8 0 1264395.9 1178889.6 1247476.5 0 1776407 0 4020875.4 0 1178917.8 6197789.6 993370.4 1878494.1 0 0 1441026.9 11817709.6 0 0 1113650.4 1808775.4 8174209.2 1421978.9 4011441.3 0 0 0 0 0 0 0 1832040.8 0 0 0 1470774.8 0 0 2958243.9 14144251.4 11950627.5 10720894.7 13347361.2 9070230 8722276.4 0 7196903.4 0 0 504229.9 0 0 0 2318977.7 0 1658138.7 0 5637906.1 0 0 0 2501280.6 0 0 0 2724931.9 11852129.2 9373115.1 12596356.1 8764235.8 0 0 0 3105783.7 0 0 2593984.4 0 0 1250083.1 0 0 0 0 0 0 0 0 0 5427246.8 12815584.7 9590477.6 9769809.9 10703520.6 9330755.3 0 0 0 0 0 0 1842284.9 0 0 0 301298.6 0 0 0 1106463.1 0 0 0 0 0 9432083.6 11159957.7 2262061.8 608538.1 9652810.5 764690.3 0 0 0 0 0 0 0 0 0 1402752.2 0 0 0 0 0 9064828 8881467 8399027.2 0 440.3161_25 C12271 N-Arachidonyl dopamine;Arachidonoyl dopamine;NADA M+H Unique NA 440.3161 25 3 440.3371_25.1 0 0 0 0 176183.6 1394629.9 724193.7 0 1453376.1 3089780 0 40368.8 0 0 263327.5 0 0 244510.3 2545792 685404.3 1815471.4 2866705.5 476227.5 0 246066.4 0 0 3247278.8 3313730.8 0 478820.3 1210000.2 3708537.3 2889041.7 1672649.8 542674.6 0 0 517956 561091.2 0 1075766.2 255851.2 1153500.1 4882418 1582405.9 2245360.2 366191 0 0 0 0 0 0 2615485.8 0 560458 0 0 885977 290456.4 3497828 0 1058519.5 0 4633557 542092.6 752969.3 367671.3 2799560.2 0 970183.7 595686.7 1062916.9 0 0 1351255.7 1049452.5 975389.9 311181.1 318931.6 1960433.7 592975.2 1037934.6 992299.9 619538.1 1266354 329102.5 4125131.4 1108511.3 0 0 0 404796.6 1148139.6 0 2428903.2 0 0 0 0 0 0 608085.6 2404298.3 2682054.7 2208940.6 352537.9 1889318.5 915347.5 1371639.6 51237.8 3255865.3 360002.4 2852332.8 212221.7 1752208.9 0 1598125.5 2153475.3 473349.2 1034974.4 2029509.9 0 586038 1822641.5 2722741 335013.9 427255.4 571145.6 44869.7 4095782.1 1662817.2 205696.2 0 1817196.4 757136 0 2861527.6 480634.7 939356.1 1111229.1 0 0 1671914.4 553270.9 0 0 5793731 0 0 0 1344952.8 0 1981582.1 0 59607.8 701522.7 0 1023814.3 457205.8 1371935.3 3268680.4 2491042.5 1630888.7 5844460.2 1211657 597071.1 0 0 1524122.5 0 0 0 0 0 0 741963.8 2785302.2 292241.3 0 932936.7 2169508.1 522861.7 1015104.7 0 2465604.3 368314.8 501039.7 0 433401.5 0 2251259 1488075.2 728533.3 642068.2 0 0 0 0 0 0 1160814.1 0 588545.7 835753 992019.5 822367.8 1577454.9 0 1083419.3 5065421.3 1770146.9 0 584266.1 1158210 4618139.7 827906.1 0 1079740.5 2651625.4 1304930.8 0 0 0 616477.1 1166402.1 668362.5 0 0 1254336.4 0 0 0 0 880072.5 898443.2 1089210.7 731971.7 924290.1 0 5399226.9 0 0 0 0 0 440.3371_25.1 C11307 Cetylpyridinium chloride M+2ACN+H Unique NA 440.3371 25.1 4 440.3735_24.8 814269.8 0 0 0 747563.4 1589778.7 1124144.5 514691.7 3530581.9 4531263.2 1745713.8 2452221.5 1497696 658187.4 905432.8 996620.9 474133.4 777737.7 4896676.2 627497.4 982437.8 851289.1 466290.7 0 868355.3 0 0 4579008.7 1040211.3 1035457 749784.8 544455.7 1838600.2 816193.6 614758.1 1064542.6 1475027 493102.6 2221836.9 1532317.3 2133962 2137895.1 1064109.1 735969.7 5758747.4 2757035.3 763425.3 1451426.8 0 0 2810410.8 0 0 0 462090.2 959755.5 3226573.5 4781792.8 575625.9 643983.5 938678.6 1767126.9 1108349.2 1158088.8 676106.7 1824445.3 1849307.5 695129.4 948691.8 817324.3 1629379.2 704699.9 2827955.5 564110.7 0 0 2491648.8 1596728.6 721373.1 1240537.1 681652.7 1057214 959172.3 1069284.7 5018443.1 1005314.3 5335904.5 1136477 1126860.9 556566.4 419459.5 1556246.5 161127 286980.6 2616333.2 1450754.6 2091783.9 0 0 0 0 0 0 1222951.7 1217966.1 1711966.1 404957.3 2374548.3 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244860.6 5323980.8 3320286.6 5186481.2 244799.2 643213.5 0 1200386 3813430.2 1525470.8 1586744.3 1285174.9 1346030.7 621383.6 716688.4 0 0 0 1561287.4 440.3735_24.8 C07968 Diethylcarbamazine;NN-Diethyl-4-methyl-1-piperazinecarboxamide 2M+ACN+H Unique InChIKey=RCKMWOKWVGPNJF-UHFFFAOYSA-N 440.3735 24.8 4 440.7234_55.1 66795391.3 54338204.6 61247041.5 50988538.1 76275411.1 85641375.5 83825466 76171311.5 82022642.3 78413992.5 86135113.1 79092079 77595213.4 79307609.2 80918655.7 79965736.1 78290540.9 80442458.6 82873022.1 79976661 81075104 83541627.2 81072108 84691591.4 85037752.5 64413972.3 70568042 72584632.8 90894587.2 93201804.8 79493577.7 87213044.4 82188299.8 77228143.7 89548504 80629452.1 81283207.4 83998825.2 78869713.3 78495422.8 87035894.2 81933171.8 82540462.2 76823521.6 77025093.4 90223875.9 77977224.5 73824477.9 62999064.5 69295030.7 62200092.6 68723979.9 65781881.4 79240736.3 79029320 83441404.9 76814367.6 77193615.1 89703387.8 81571047.5 87848154 88487135.2 87854686.4 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5342705.9 3962566.6 4926774.8 5881324.6 6987260.8 6270760.5 6083773.7 4364280.8 4033941.3 0 4740634.3 6492667.3 4879259.2 7078799.6 4891568.1 6217895.9 6186682.7 5706694.5 1878432.1 2425789.4 2197990.1 1401011.1 3009621.6 0 4165758.3 4528994.5 5635689.5 6526057.4 6486025.6 4279919.1 4189637.1 8027632.1 7714285.5 5916466.7 6374350.8 8789468.9 7565206.2 7110958.1 6607992.1 6617310.4 4301704.8 5221471.6 4956835.1 6780540 6892972.7 859927.5 261526.1 6105329.5 7321306.8 4515353.7 5912498.5 6165547.4 6569414.1 6684816.8 3958349.3 5075720.7 3130182.8 5633341.9 3836910.7 5034960.1 4724862 7187373.9 5774495.6 5710869.9 6348135.1 4458389.9 6674551.7 6176912 3520690.6 3562868.7 0 1404878.5 2094738 2687850.5 6247379.3 5242359.5 5167520.7 5723224 5896238 5441291.8 5037005 7640846.4 6218037.5 7612444.6 6581379.6 5162256.9 7597155.5 6520031.6 5512416.5 6164557.1 6377796.2 5627455.5 6095079.2 6167571.9 1871908.5 1639165.8 5804582.7 6363456.6 6441606.1 3974786.2 4415005.8 6780122.4 6166978.6 2844763 5434604.9 6307781.7 0 7496661.5 6183369.4 4080344.2 7949385.3 6317852.7 5566191.8 7471894.7 6149742.9 2770727.5 1632831.2 1218802.1 7472124 440.9073_59.4 C14201;C14202;C14367;C14369;C18115;C18120;C18121;C18122 224455-Hexachlorobiphenyl;PCB 153;224466-Hexachlorobiphenyl;PCB 155;223355-Hexachlorobiphenyl;PCB 133;223366-Hexachlorobiphenyl;PCB 136;345345-Hexachlorobiphenyl;PCB 169;233445-Hexachlorobiphenyl;PCB 156;233445-Hexachlorobiphenyl;PCB 157;234455-Hexachlorobiphenyl;PCB 167 M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple NA;NA;NA;NA;NA;NA;NA;NA 440.9073 59.4 4;4;4;4;4;4;4;4 441.0441_67.9 0 911248.2 1893342.2 3133003.6 2064143.4 1906488.8 0 0 0 3996089.3 5427252 0 0 0 826329.6 0 0 2869658.2 2974814.8 0 0 0 0 2651888.3 0 2263120.3 3098283.8 0 0 2680539.8 0 0 1971003.6 0 0 4045232.2 2103915.1 0 0 8792078 0 0 1520400.9 0 2486929.5 0 1530596.5 0 2655237.8 2281865 1198250 930703.4 0 0 1889496.8 3586519.1 0 0 1594941.1 3286789.2 0 4081649.9 3207997.2 3258591.3 0 0 0 0 2200072.5 1906504.9 8017244.8 0 0 0 4059015 3708700 0 0 1827031.1 0 2477884 0 0 0 0 0 0 3324691.3 0 0 0 1541976.1 0 0 941354.4 0 0 2395724 5307554.9 820015 1101439.1 3448360.2 4302164.2 0 3129717.9 0 2230364.3 1898799.6 0 3727299.3 0 0 0 0 3072007.8 0 606815.4 4315525.8 0 0 0 8606532.2 0 2669759.5 0 2103518 0 0 3037267.9 0 0 3176394.1 0 1420834.5 0 3158522.9 0 0 0 0 0 0 2114024.2 0 1695054.9 0 1466516.8 3120309 2411778.2 599592.2 3534556.5 904698.4 4086622.2 0 0 0 0 0 0 0 0 0 0 1465016.5 2777302.5 0 0 2057610.6 0 0 0 0 0 7460268.5 4177056 2221959.8 2539443.6 0 0 2896109.5 3724466.6 1012514.3 0 0 2610185.9 0 0 2179244.6 0 0 0 1084434.6 0 4011728.4 0 0 4611501 3040506.5 906968.8 961875.4 3434512.4 4386570 2005354.7 3271698.7 1360188.3 0 0 1782278.5 0 5151790.5 0 0 5196567.7 0 3652528.5 0 0 2558258.2 0 1940500.2 2140650.1 0 3367686.3 3326536.9 1965350.5 0 2245938.8 8765131.3 1330082.3 2901003.7 3485230.7 3726210.7 928651.6 1916783.6 0 0 0 3969870.5 3083035.7 0 892400.1 0 0 3524949.6 0 721441.8 0 441.0441_67.9 C10992;C20183 Tefluthrin;N7-Methylguanosine 5-diphosphate;N7-Methyl-GDP M+Na;M+H-H2O Multiple NA;InChIKey=SBASPRRECYVBRF-YPLCUDRINA-O 441.0441 67.9 4;4 441.0733_63.2 5582497.6 0 2442906.4 3000839.2 9337954.4 11539743.7 24621362.1 20835224.8 12785274.1 8149065 24887450.4 22895247.3 13641955.9 17713482.6 26518886.7 19259333.8 13729835.7 9239887.2 10904535 12887543.1 10842897.6 18795745.6 21681916 21937052.4 11447015.6 3541882.6 3443344 15794083.4 13693894.1 9288427.9 15511407.1 11765204.6 11247814.2 19060544.6 15166155.5 17311585.5 10583959.4 14194351 26541326.6 10687812.6 7307364.5 12902427.1 9775695.1 11287916.1 9808676.3 18118031.7 5122942.4 6643142.3 3723876.6 3107720.5 0 0 3385372.5 5340628.9 11599098 9708800.4 16118446.9 8666783.1 20506261.1 20067488.7 12185728.2 22197438.6 16360767.3 22141326.6 23651128.3 12668319.2 9885902.5 22975804.7 9945855.8 10059172.4 10691192.6 8945781 10360081.2 10962251.8 1834713.9 1340404.6 16861871.6 19944910.8 9884922.5 12743576.1 9044337 26437727.1 9886656.2 20626200.7 20308305 15420228.4 7773258 15999287.8 12414990.4 12506420.9 25206538.5 8723985 5089222.4 15824963.5 9726341.9 17269895.9 7485111.8 921244 0 0 0 1628026 2615336 28918503.2 9368650.3 19521706.9 10660012.8 5826880 11742254.3 11686039.3 20032261.3 22253600.6 14972870.3 15589292.3 10069361.6 10982202.6 12448189.4 20023605.7 17227215.5 9491023.7 19947215.5 12346972 9048379 1883845.1 11037199.8 7090969.4 11002249.3 17753489.6 18855188.1 19236128.5 19698592.3 6185631.6 12400510.5 11266333.5 9997081.1 22050546.6 23956281.3 1842498 19364017 13035077.2 17010869.3 8888690.9 14861610.5 14498398 10506245.3 22434082.1 2959264.8 2962284.9 0 0 3502822.9 1074253.3 16085468.5 21715447 20951334 21530692.7 11046985.4 19007580.6 6479819 10977691.5 9814802.1 9491481 14891953.1 9390092 11136365.3 12673474 9333471.3 7868892.7 26765644 25628325.7 17714298.7 16665948.8 18933776.2 2673919.9 0 16143288.3 7432413.3 22460641.2 12502330.7 10538452.9 11304250.2 10441003 17768247.6 11037949.2 13452234.7 11863802.1 25996381 8437871.7 19926407.7 9599236.4 9757224.2 16599294.2 6843071.7 6914821.8 12858168.3 20668266.4 2568963 1652092.4 0 0 3319901.2 0 10953084.4 28504677.5 22073649.6 19626532.1 23446200.1 23385715.1 23525919.9 7452939.7 11161786.1 17776130.4 8308699.5 19232820.7 9938643 21013070.5 15241368.1 16445558.1 7523156.2 12960101.9 8139867.9 13839372.1 1814370.6 2269677.3 12635656.1 14628402.6 17813135.7 18373192.5 20644100.4 8869483.3 8895696.9 2727911.5 12299877.5 12361018.1 0 8790232.9 10835345 20007377.6 8464406.8 11053966.5 16367894.3 13426650.9 13214681.2 0 1135595 0 8976560.6 441.0733_63.2 C00313 Oxalyl-CoA M+ACN+2H Unique NA 441.0733 63.2 4 441.2976_242.3 1219381.3 1496258.4 649750.4 243683.3 2007834.3 1392477.5 1389683.5 2418263.9 1897744.9 1256094.8 2596593.8 2303617.6 1849565.3 1499339.2 1514531.2 1289974 2215969.2 2104780.9 1715587.3 863138.7 1642032.1 1233610.3 1531917.1 1936232 978701.6 1747595.3 954395.4 1418672.4 1141831.9 1402436.7 2577393.1 1642942.4 2214702.8 1646342.5 502576.8 2288799.7 2382181 2614020.8 2545988.9 1351892.5 1411240.9 927084.4 1084742 1691274.3 2027649.7 1428622.7 1993940.8 936968.4 1785485.6 951719.1 896883.1 824712.3 691362.3 290035.8 1440035.9 976489.6 1391583.5 2187165.8 1098206.1 1543279.6 1665014.9 1765922.5 1025574.2 1193630.6 1807024 1557986.2 1588123.5 1213171 1301103.6 948321.1 1456381 1911485.5 1015195.7 1201415.6 1145113 1074216.7 1591657.2 2563384.4 1454210.9 2096727.3 2418106.1 1790552.2 981641.6 2429206.1 820480.2 2341644.9 1775844.1 1131535.7 1649495.9 1978242.4 1373009 2085660.9 3127757.8 1313422 2570958.9 1817230 1694918.7 1657566.3 1310240.9 892629.5 1275418.8 1040085.6 561235.5 1433031.5 1162457.1 2330600.7 2589215.7 2935409.7 1636084.1 1819682.3 2122128.4 2263798.4 2758354.9 2107187.4 1676614.9 2375488.4 1739127.3 1943173.3 1604396.4 2007900 1872981.7 1581191.3 1872213.5 1397751.4 1659978.8 1405995.2 1179340.3 2293504.7 2191986.6 553240 1819721.2 1272433.1 1384348.7 1778640.9 2230086.5 1162407.8 987359.3 1521496.6 978885.6 1917291.1 1297293.3 1752215.1 2271948.5 2290506.5 1224395.3 1766142 780763 794375 557289.7 775290.8 1352648.5 1891400.6 624423.8 948949.9 1219513.9 1002408.4 696740.8 1648499.2 1324099.1 590220.2 1370163.3 1080945.8 918710.6 1295362.1 1670565.1 1351205 1838042 2046981.1 876467.3 1310685.5 2114592.6 1052877.7 1391895 853857.9 1403086.4 1770806.9 2051737.4 2370760.5 2548652.3 958033.2 1795669.1 2259929.6 2386445.3 1936246.2 2520149 2250761.7 1996422.5 2441361.5 1837423.3 1996345 2164704.2 2598414.8 2843495.9 1722974.2 1363957.3 2028829.4 1427602.1 1722748.7 1698079.1 1204362.5 1491240.1 1490856.5 1909520.4 535855.8 2199053.6 1356786.4 1237037.2 2220551.3 1690742.7 1164625.7 1949691.5 698714.1 298557.7 1087354 693439.4 1744590 2165933.8 1320016.2 2331335.1 1922711.8 1037109.5 1614568.6 804331.7 892746.3 1393340.8 1329248.1 1733547.9 985197.5 2837859.2 1331153.5 1846885.3 1571572.1 2149716 1636235.5 1569296.3 1734998.4 1229882 2964969.9 1490914 1153362.9 2053322 612823.6 1931213.1 1498048.7 1883668 1677904.4 1933381.2 441.2976_242.3 C18784;C18828 Dimethirimol;Ethirimol 2M+Na;2M+Na Multiple NA;NA 441.2976 242.3 4;4 441.2978_16.7 997037.7 1034236.4 766449.4 750643.3 4077874.6 1045365.3 805885.5 922457.3 1347303.1 777292.6 1404450.3 507847.9 768542.2 776477.9 879595.2 171639.8 1456864.3 1543396.9 70518.9 1355151 296241.4 474186 1321399.7 1662059.9 773120.3 975528.1 942646.8 428080.6 966650.6 748069.7 1405012.7 1608126.5 1263536.1 1467957 1672339.5 1095331.6 1479693.5 704299.3 1537929.4 4596554.4 1185843.7 916269.9 815542 1239778.7 1049844.3 10348168.5 1174003.9 1170932.8 1019141.2 629053 314878.5 767927.7 739785.5 699912.8 12119658.2 1297610 997925.8 1045788 941143.4 1053397.5 948454.1 1378263.1 1208201.5 1557407.1 1373524.5 993058.8 1252062.5 1168401.6 1043985.2 965964.4 1311449.8 793448.2 1282418.9 1314778 1069298.9 813821.6 1175836.6 1073157.3 1094971.5 1050635.3 1294099.6 1285747.1 1326597.4 1137601.9 933747.2 1318925.4 1250764.9 1146704.7 949523.8 1232477.9 1100151.2 1156055.3 1304661.5 862587.8 1273222 1116215 1614327.1 1034409.3 971368.3 733327.2 478868.1 52657.3 281065.9 556152.9 1507681.8 1501381.9 1456580.8 470501.2 1278427.4 1543170.2 1573249 1835284.7 1096986.2 1775401.3 1002607 2060748.1 7204328.9 1340314.2 1594204.1 1395515.8 605783.3 819611.6 89998.4 1172344 864526.6 1424300.9 745467.6 1787276.3 2139277.5 684041.3 1698745.9 417333.9 1201686.8 1116564 2902549.3 1200310.1 1507427.1 1470055.8 980330.8 1461302.2 869323.7 1143510.6 2322754.9 1352643.7 2467871.1 1223198.3 2306.4 336656.9 0 555431.4 532886.1 0 0 0 1411686.5 2797334.5 386762.4 1131865.9 840766 1558968.3 2352774.1 630403.3 2021895.9 2232082.5 1714507.9 2250787.1 0 555209.8 910017.2 1561889.8 1489766.7 2221864.7 2633712.4 609973.5 0 987842.8 1866014.9 1222957.2 1712804.1 1992175.8 1421588.5 1491053.8 1487160.2 1978164.4 1774101.8 812813.4 2021724 1849923.1 1403175 2651200.9 2224594.4 1051929.8 1682055.6 2525744.3 1550860.2 562573.9 707198.8 0 501013.3 700805.7 324193.4 973514.1 1008121.1 3145704.9 1478956.9 922079.3 1086218.2 1201444.6 1463991 182931.3 774216.7 351378.9 1723198.4 1430969.9 983855.1 1288321.2 1299261.3 1419910.7 757884.4 563336.8 899468.6 1554293.5 1031566 360687.4 1026070.8 1791876.2 1294744.4 1123929.3 470716.6 1465707.5 1338436.6 1172534.9 1368537.7 1293046.6 1453910.1 1335373 1566147.6 1148220.5 8793371.5 1127612.7 1497086.8 398779.6 1171664 1056886.3 413509.2 513827.6 768031.6 441.2978_16.7 C15221 Diisononyl phthalate M+Na Unique NA 441.2978 16.7 2 441.3146_26.2 0 5137665.1 3021920.8 964411.7 1804859.8 3878078.9 0 5467147.3 0 0 0 0 0 8519466.1 0 0 0 943333.1 0 0 0 640562 0 0 3995308.1 5777800.9 2428661.7 0 0 1534418.6 0 6746995.1 0 0 14502661 0 0 0 2457010.6 2254979.5 0 0 0 0 0 4256308.6 0 2672327.1 5319126.6 0 1330534.5 2822173.4 2402635.6 4807150.7 2319481.8 2800488.1 7744573.5 8742024.9 968070.8 2119835.9 2105932.2 14833049.6 3261578.7 2163341.4 2563512.9 1940425.6 0 1790987.9 2130405.9 0 12569831.1 0 3086210.6 0 866747.4 2144091.7 0 2491744.2 0 2518413.1 0 2888400.9 842675.4 761535.3 509554.1 491060.2 0 0 1595230.2 0 8613651.5 0 7195917 0 2302389.4 0 0 3491803 0 2040228.6 720332.8 5216915.4 4549388.5 0 0 0 0 7087604 0 0 0 0 0 0 144630.3 0 0 0 6990907.9 0 0 0 2201826 6133747.2 0 0 0 1724512.6 0 0 0 0 2290092 1125805.3 0 0 0 0 0 0 0 0 0 0 0 0 6149926.4 15748.3 0 6001254.5 3444309.6 2342887.6 2062871.3 0 0 2396886.7 0 0 0 0 752012.5 0 0 0 3123519.3 14507826.5 0 0 0 0 0 0 0 1794001.9 2462227.4 5319923.5 0 0 1509388.3 0 0 11345150.9 0 0 0 0 0 0 0 3136202.6 0 0 3875781.3 0 0 1525116.2 4807183.7 3322881.7 0 0 0 6495425.9 0 2739578.3 1664935.3 0 0 0 3528415.4 0 2080160.6 1441484.2 0 0 1207983.7 0 3388227.4 0 0 1068081.4 0 0 0 917068 2589944.1 1815302.8 0 1310855.2 2794495.2 0 0 0 0 3295762 0 0 0 1752415.2 0 0 15497228.5 0 0 3233238.7 4152982.8 4388740.2 0 441.3146_26.2 C01694;C05441;C06733;C08823;C14658;C14931;C15115;C15266;C15374;C15778;C15780;C15816;C19653 Ergosterol;Provitamin D2;Vitamin D2;Ergocalciferol;8-apo-beta-Carotenol;Lichesterol;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;5724(28)-Ergostatrienol;Ergosta-5724(28)-trien-3beta-ol;5-Dehydroepisterol;3-Keto-4-methylzymosterol;Lumisterol;9beta10alpha-Ergosta-5722-trien-3beta-ol M+2Na-H;M+2Na-H;M+Na;M+2Na-H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=DNVPQKQSNYMLRS-KQYMERMZSA-N;InChIKey=MECHNRXZTMCUDQ-RKHKHRCZSA-N;NA;NA;NA;NA;NA;NA;NA;InChIKey=ZEPNVCGPJXYABB-OSVVORKMNA-N;InChIKey=ZEPNVCGPJXYABB-LOIOQLKMSA-N;InChIKey=DBPZYKHQDWKORQ-JQDPPCHWSA-N;NA 441.3146 26.2 4;4;4;4;4;4;4;4;4;4;4;4;4 441.3434_31.8 0 0 0 0 0 578462.8 0 0 0 0 0 844045.7 0 4195055.2 593256.9 0 0 0 0 0 0 108383.2 0 0 0 0 0 0 0 0 0 0 0 0 1792965.7 0 0 0 0 0 0 1890963.5 949653.1 0 0 1207183 0 0 0 0 0 0 0 0 0 1530092.5 0 0 0 2219355.4 938370.1 0 2402930.2 0 732742.1 0 206128.3 0 0 0 0 0 1083149.2 0 0 0 0 510583 0 1292639 0 1430869.7 0 0 0 0 0 3067194.9 1734849.5 0 561601.1 0 786784.6 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 993891.2 0 0 5616.3 305027 0 0 0 627503.2 0 0 0 0 0 1860812.9 440929.3 0 0 1947640.5 0 0 0 0 0 0 0 0 0 356783.2 0 0 0 0 0 646026 0 0 0 0 5067071.4 0 0 0 0 0 1469639 0 0 0 0 0 3412727.6 874128.1 1487886.3 0 737504.2 0 0 0 0 0 1126312.5 967874.9 0 0 0 687806.7 0 0 602692.1 0 0 0 0 0 0 0 4856003.9 1075621.7 0 3303060.3 0 735156.8 0 0 0 0 0 0 0 1869658.1 634324.9 345531 716231.6 0 2725114.3 0 0 693005 0 0 0 916218 0 2310343.9 0 0 390689.6 0 0 0 0 0 0 530936.8 0 0 0 0 0 0 441.3434_31.8 C14928 17-3-(1-Pyrrolidinyl)propyliminoandrost-5-en-3beta-ol acetate M+H Unique NA 441.3434 31.8 3 441.3572_25.7 0 0 0 0 1038016.5 8530104.6 2560831.1 2670631.6 2177273.6 2645609.2 894131.6 4593567.6 11513683.9 6163974.6 1737362.9 0 10150603 1916948.3 3308665.3 0 28870 4337417.4 1449987.2 3874122.5 0 0 0 1154704.5 5540954.3 581976.2 13379468.2 3038855.3 3156098.7 390794.9 5406026.1 2414075.4 207175.4 1145008.3 3228058.4 0 310556.5 4485288.6 5507606.7 110575.9 2859392.2 7664568.8 1707348.8 3357533.1 0 0 0 0 0 0 726992 1985844.2 8583730.1 4014363.8 6493345.9 2646837 1725088.5 1846022.7 1632327.1 646775.7 415235.2 1907309.8 4756559.8 1346320.2 3531210.8 1687837.6 643318.6 13962445.1 1982804 208173.5 0 0 731991.9 2580624.3 4698241.9 3261332.7 1805052.7 1992506.4 15256392.4 5306294.7 1552241.7 4131086.6 2132848.4 6083158.9 6192928.1 854612.6 1123304 1138194.6 1078454.3 0 1131158.8 3701044.4 6116136.3 0 0 0 0 0 0 1297179.2 0 1754928.4 1122667.5 9036103.5 1743077.3 0 3971443.2 2061247.6 2099507.9 882563.8 2714306.4 0 2458225.5 6255703.7 2272972.5 5423151.5 1811960.8 1627666.3 1373017.2 0 1266431.3 12751766.6 15646973.2 1603760.8 0 7921184.4 1764523.6 2641147.1 1308001.6 3459324.2 3042779.5 2365274.9 940880.8 0 3488468.3 2667161.8 4005144.1 414702.1 1510571 1068591.4 5136733.8 1055259.1 0 0 283855.4 0 0 0 8351367.2 0 1680330.8 578474 1132367.8 2748440.8 3606245.9 1138209.5 2357198.8 1377144.2 1426508.5 2167866.9 515208.3 1765316.1 5696635.4 964565.8 8238546 977531.4 952267.6 1647633.9 2031738.2 0 0 664770.4 4514559.2 1277767.6 0 2435384.4 8992565 1210201.6 869752.5 12839755.8 1204141 0 1054923 992908.8 0 1694759.3 6535347.6 0 10498677.4 1478825 1882705.8 8176532 0 0 0 0 0 0 0 6315652.2 2819300.5 0 4050038.7 2893197.5 3128205.6 2308193.3 660539.7 1820783.2 4569629.3 1824262.5 2920863.3 898551 3631235.8 1766288.3 2098796.7 3194569.7 1585350.9 2103938.4 0 0 5581156.3 2749417 1630784.5 1855129.5 2187535.8 1855702.1 16591406.6 1499544.4 149493.6 392683.4 0 11703118.1 2059082.9 945729.9 7719644.5 1695528.2 7881263.5 2367195.6 624431.8 0 0 0 0 441.3572_25.7 - - - - - 441.3572 25.7 4 441.3751_25.2 5761488.5 2151385.8 0 0 1581586.8 869317.7 0 2853110.6 0 0 3299597.6 0 7402164.1 1828014.2 0 0 2130922 1614276.9 0 1189360 494390.7 0 2409881.6 2306313.3 6997016.3 313724.5 0 923844.1 0 1238600.9 301981.9 2588435.9 2709687.9 0 0 3890712.4 11403271.1 0 260387.6 986375.1 0 0 2955605.7 7313957.4 0 310652.9 2503887.9 320073.2 0 0 0 0 0 0 1544962.7 682132.5 1079357.7 1964440.4 1625379.3 2149265.7 2053157 2679573.9 2180817.3 1907124 1805605.9 1225288.5 1993191.5 1816653.5 0 0 9786173.9 0 2221139.4 1015682.2 0 0 0 642877.6 0 872039.9 1460539.1 1159424.8 3917284 2180883.8 0 0 0 825204 0 1020774.7 0 2107145.4 1807157.6 1245601.1 0 14366841.2 0 0 0 0 0 0 0 1319165.7 0 0 1313003.6 1248080.4 0 484922.2 451082.2 2278021.8 0 838689.9 1662091.1 0 2851206.5 1539084.7 3553950.4 0 0 0 1471486.5 0 2416291.1 2279229.3 532450.8 4737382.9 12580814.2 997902 2575541.2 0 1066698.3 2898201.6 4191787.1 0 894732.7 0 0 731446.6 0 2059206.7 1943596.5 0 4872134 0 0 0 0 557942.2 0 0 0 1924923.2 0 0 238683.4 1785156.7 0 947879.3 0 1169129.8 10590641.8 0 3136562.8 1154441.9 0 0 0 898407.5 0 1034800.7 1266075.3 0 0 0 0 756457.8 438767 0 6390728.4 137946.1 8501211.6 430361 3478577.1 2768927.9 4959086.5 1267106.1 484269.9 6068143 122479.2 1401878.7 1459918.1 1697426.9 643091.4 3937783.2 0 0 0 0 0 0 2239466.8 2918696.7 1501913.8 0 0 0 360120.4 12989311.5 1852159.9 0 1290131.8 3885919 0 971302.6 0 1462219.7 1324326.2 0 1290357 230484.3 0 0 2300845.3 0 211831.8 0 0 1764182.7 445437.3 1801707 469786.4 1996857.1 0 470501.4 813058.8 1889628.3 0 1818748.3 2394885.7 0 569189.9 0 0 6076429.1 7454790.8 441.3751_25.2 C17394;C17422;C19943 Karounidiol;Soyasapogenol C;Sapogenol C;11-Oxo-beta-amyrin;3beta-Hydroxyolean-12-en-11-one M+H;M+H;M+H Multiple NA;InChIKey=VNGUCOGHCJHFID-UHFFFAOYNA-N;NA 441.3751 25.2 3;3;3 441.3939_25.4 0 0 0 0 1368942.3 5364922.7 0 0 2525101.9 5941374.5 10536070.8 0 0 2574273.7 1039861.5 0 1373737.9 0 2628769.8 0 4262543.8 3783755.9 5201722.6 2502622.8 1129237.2 0 0 0 0 1973327.3 0 707971.4 2520892.6 3213414.5 0 0 2733295.9 982722.9 2781528.3 19972941.7 8203178.7 2434072.1 2894391.3 3355721.2 3584278.7 5170510.6 2616566.6 3240959 0 0 0 0 0 0 0 10142255.7 0 0 7183170.1 1215470.8 0 0 8699510.5 0 0 1726273 8056225.3 6256236.7 1213177 0 471827.3 4626205.5 5792784.9 1478187.9 0 0 15352156.1 4415607.6 0 4538006.9 2767238.6 488157.7 3223093.1 8915216.2 3313210.2 0 1912752.6 0 0 0 123874 4914157.2 2774675.9 750928.8 1182573.2 12901197.9 0 0 0 0 0 0 0 0 3795998.5 2208571 812590.6 1386337.6 1663457.1 2509761.4 1528014.6 0 12706468.9 10262748.2 1233909 0 1634900.5 5643398.9 3139598.3 0 7827770.5 3979647.8 1746850.1 0 1798831.8 7596536.2 0 1669685.5 0 1256470.5 0 0 0 0 5088631.6 0 0 0 0 1540683.3 0 16449417.8 0 1570773.3 0 0 0 0 0 0 0 0 0 0 377129.4 3015865.6 0 0 0 0 555071.6 0 0 0 0 9164434 0 0 3878718.1 5945798.3 0 1318500.8 9780141.7 0 0 0 0 4787343.9 4489283.3 13496230.1 5348576.3 0 0 0 588930.9 0 0 0 0 1750653.1 3810611 0 1326536.1 0 0 3541452.8 0 0 0 0 0 0 2231240 3597934.9 4906934.5 0 2888322.9 0 0 0 7957502 0 261693.4 0 0 1758339.2 0 0 5143903.9 0 0 4432884.7 0 0 4560731.6 0 0 0 4992007.4 0 12718083.4 384168.6 1327326.9 11298784.2 0 5375126.8 0 0 0 0 0 5459629.3 8127054.3 0 0 0 0 441.3939_25.4 - - - - - 441.3939 25.4 4 441.8791_68.5 0 0 0 0 1794771.1 0 1033434.6 0 1809458.2 665849.4 0 376697.6 2185229.6 2275921.1 2227544.8 2438953.5 2636624.2 304050.7 3601086.4 2354861.4 2428048.9 2770899.6 1719593.7 2770010.1 2356446.2 0 0 0 4089916.7 1863708.1 3592797.8 1532332 1590333.7 1072815.1 4927451.2 1530833.6 1429260 933978 76455.2 425167.5 1317364.9 631287.8 2255894.7 1407880.8 923657.5 4622551.1 4186259.4 0 0 3295962.5 0 0 0 0 803691.1 0 0 2208842.3 1192649.5 0 0 0 1412297.7 523110.2 0 0 0 4103501.6 0 1802347.9 0 0 2735688.8 2542479.2 0 0 912637.8 0 1571741.4 1869633 1763267.3 0 2884169.9 2182315.6 5326845.2 1052914.7 0 947548.7 5849108.1 1668687.3 3382065 1038344.6 3309670.8 2896649.2 1976823.9 2090648.1 1498005.2 0 0 0 0 0 0 1643934.6 0 868921 2408413.1 1722875.3 1333320.8 1980219.5 1061776.8 320670.7 0 270798 0 1287841.9 356617.3 885847.9 1550958.8 907414.2 425642.2 274350.4 3923349.1 0 2034465.8 385445.5 0 2778842.9 3089571.1 3654422.9 1904038 2780454.3 2696738.8 0 1836226 939164.5 4169272.6 0 3273670.4 2736397.9 693745.6 1390848 3240029.6 654946.8 1552351.3 3476490 0 0 0 0 0 2359110.6 975177.1 1561450.1 0 1107680.5 1058278.2 1987234.4 2439098 861495.7 844705.9 2337148.1 0 2701767.7 1767656 4041110.6 433270.9 2573382 3335171.6 4823213.8 2693974.9 1289907.8 2258834.9 0 0 936941.1 3541682.9 3087179.1 810261.7 1303765.1 5448575.5 887554.8 1593433.3 2658885.8 347071.4 0 1040355.1 2612537.9 498476.1 1355842 660821.8 1426331.4 938453.6 0 1499780.9 600391.5 0 0 0 0 0 0 2128666 3629247.3 1591052 3749104.4 0 0 1892168.7 1581299 2071434.6 2545769.4 3158982.4 3570419.6 6001685.7 1763111.7 2171512.5 2107336.2 1294289.6 2692532.1 2238263.1 4586606.2 978746.9 0 2947232.3 0 3693086.6 2262892.8 0 1081592.9 159316.3 98783.8 486366.5 948122.1 0 494458.5 888567.9 600078 2017943.9 0 1746806.7 0 1786075.3 1813437.8 0 0 1544407.4 441.8791_68.5 - - - - - 441.8791 68.5 4 441.9523_62.1 0 2260305.6 1375931.5 616089.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1861234.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 752130.3 576496 3819023.8 1596894.8 1545656 1194684.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 690492.2 1187719.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 738806.4 568655.5 4617773.6 3385122.7 561101 727544.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 711439.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1026797.3 1261360.2 3869378 2801675.2 2633925.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 660395 91484.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 683354.4 1840330 3742400 686820.9 1036839.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1016063.5 385257.5 0 0 0 0 0 0 0 2068291 0 0 0 0 0 0 0 0 0 0 0 2897923.4 1017662.1 3734592.1 0 441.9523_62.1 - - - - - 441.9523 62.1 4 442.0774_61.3 0 0 0 0 969073.9 824657.7 2480076 2333435.8 1069867.6 502620.3 3205263.7 2815927.9 1363439.5 1431925 2878202 1779618.4 1333814.4 1020770.4 1056693.4 965871.6 1053354.6 1952792.2 2445151.7 2445686.8 1612320.9 0 0 1628317.7 1494289.6 978601.3 1232025.2 997024.3 2113106.8 1762391.2 1408554.5 2177532.6 922066.2 1107416.9 2805555.8 1876317.1 1738177.4 1005970.6 1733580.2 931770 661213 1554117.9 0 2626869.1 0 0 0 0 0 0 971091.3 855639.3 1624488.5 935890.1 2557264.1 2279490.3 1024523.2 2556784.5 1833188.6 2366239.4 2200807.6 1268297.9 844900.8 2885606.6 1543573.7 1328030.8 1732128.4 0 0 1437903.9 0 0 1613320.9 1820702.7 1055835.6 930737.8 2018130.6 2889284.8 0 2037345.1 1618719.6 1328774.4 1605400.1 1858205.7 338047.4 1108525 2589189.3 520526.4 0 1575220.9 742932.9 2191124.6 0 0 0 0 0 0 0 2971738.8 1101261.3 1862190.1 1194385.4 0 944649.2 1201762.1 1944299.1 2128261.4 1366644.2 1410179.3 2805912.1 1695978.9 1143790.4 2295849.9 1760253.5 892453.5 3780067.7 1483259.3 744653 0 1477084.9 543393.6 0 1555148.7 1967564 1709446.7 2004834.8 638556.1 1344927.3 1194319.1 911474.7 2384020.9 2559154.3 0 1742258.4 1212982.5 2162407.2 839589.5 1188136.4 1414374.1 1099678 2558991.2 0 0 0 0 0 0 1961189 2037476.3 2094910.5 2165836.1 1091391 2043582.2 0 1361680.9 979884.2 752669.8 1558214.3 1038143.4 1186998.6 0 739339.6 379669 2740256.1 2589261 1940318.2 1418861.7 1698477.7 0 0 2127182.8 1102008.5 2199770.2 1215588.6 854518.1 892042.2 967493.8 1287918.7 1716678.1 1531056.4 3515794.7 2545766 602888 2250476.8 0 0 1388488.3 0 0 1273681.3 2146078.9 0 0 0 0 0 0 1064252.9 3068863.7 2267305.4 1935648.4 2599491.8 2470478 2395574.4 517630.4 896655.9 2026723.6 1776025.9 1618914 852714.5 2404738.6 1348795.7 1511567.2 0 1212092.9 3183733.4 1184266.4 0 0 1003613.7 1167219.7 1775840.8 2147166.9 2064898.2 998103.2 612710.1 0 1035372.5 1167002 0 2253072.1 1294683.2 2377519.2 0 1266955.2 1790233.1 774553.6 1207633.9 0 0 0 0 442.0774_61.3 C10950;C20439 Prosulfuron;NBMPR;4-Nitrobenzylthioinosine M+Na;M+Na Multiple NA;NA 442.0774 61.3 4;4 442.1603_28.7 0 0 0 0 1121725.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4669705.5 0 0 0 0 11208838.1 0 4624513.1 0 0 0 2171033.3 0 0 0 3401576.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3538895 0 1504375.4 0 0 0 6315897.9 0 0 0 0 0 0 0 0 0 0 0 0 260231 0 0 0 0 2233349.2 0 0 2541923.9 0 3993009.3 0 0 0 0 0 2317942.3 0 0 0 0 0 5836716.5 1279764.2 0 9677969.2 7017144.9 0 2503704.7 293341.9 0 0 4022978.4 5040087.9 0 0 4641239.4 5418975 0 0 1696934 0 0 0 131123.3 0 0 4845458.2 4338686.9 0 0 6755289.3 4856099.4 0 0 0 2919461.2 1445802 9256594.2 1615520.1 2874690.1 0 0 0 4279354.4 5595343.4 15019359.2 0 2865534 4437228.2 2023902.7 0 0 2962507.5 3778858.3 0 1320709.6 0 1824332.7 0 5578949 8389768 0 0 0 0 0 0 2227126 0 0 8190262.5 537327.9 0 0 0 1694681.6 4225959.2 0 5911726.5 2773228.9 0 1479047.9 0 6804607.1 0 0 0 0 0 0 2385518.2 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 3233577.9 0 0 0 0 9265460.4 0 0 0 0 1991910.2 0 0 701498.6 0 0 0 0 0 0 1855870.2 442.1603_28.7 C09020;C09759;C09978;C10286 Adifoline;Isouvaretin;1-(46-Dihydroxy-3-((2-hydroxyphenyl)methyl)-2-methoxyphenyl)-3-phenyl-1-propanone;Uvaretin;Doronine;48-Secosenecionan-81116-trione 1520-dihydro-12-(acetyloxy)-20-chloro-15-hydroxy-4-methyl- M+NH4;M+ACN+Na;M+ACN+Na;M+H-H2O Multiple NA;NA;NA;NA 442.1603 28.7 4;4;4;4 442.2801_22.9 0 0 0 0 0 1601217.9 10908 56893.7 0 0 0 104022.5 323812.6 345365.8 977394.7 162196.9 66079.3 0 2357668 0 0 0 9527.2 0 1609082.8 0 0 0 200325.2 0 50461.1 1074811.9 0 667628.9 0 0 0 1612176.5 0 0 0 819263.4 0 687428.8 0 0 0 68263.3 0 0 0 0 0 0 307191.2 0 260426 144895.3 126799.5 0 0 0 2990268.5 0 0 0 0 0 253936.3 0 0 425844.9 0 0 0 0 0 0 0 0 110992.7 1191505.3 661042.1 0 0 0 0 199471.3 0 315076.4 99459.8 459501.2 1169548.5 0 48204.6 174935.9 223897.3 0 0 0 0 0 0 0 0 190727.2 1771.7 0 0 0 1060875.6 0 0 920432.1 0 0 0 0 412447.3 42196.2 623470.9 0 0 0 0 294312.8 0 109565.8 0 0 89399.8 0 0 126687 502222.1 0 0 0 0 0 0 0 130222.5 0 2356413.3 0 0 0 0 0 0 0 0 0 0 702626.8 0 244231.3 208887.6 230433.1 1341919 0 15146.8 1166.6 0 0 0 424093.7 0 0 0 0 924413.2 0 0 0 0 0 0 0 75509.7 0 0 0 685638.1 475791.2 0 0 0 110363 0 226509.7 0 887502.6 136325.6 0 0 0 0 0 0 0 109300.7 0 0 266167.9 143270.7 0 0 0 146296.6 239578 2298747 191439.5 0 306883.9 0 0 188962.4 0 206980 260255.7 0 0 0 143582 0 133686.2 64752.7 547307.4 0 137958.3 624294.6 1280630.6 0 0 1516978.9 0 0 80515.9 188153.5 231888.2 127740.2 0 0 0 2534415.4 442.2801_22.9 C01844;C08945;C08946;C15761;C17860 Pravastatin;Ginsenoside Rf;Ginsenoside Rg1;Sanchinoside C1;Concanamycin A;Atractyloside C M+NH4;M+2ACN+2H;M+2ACN+2H;M+H+NH4;M+ACN+H Multiple InChIKey=TUZYXOIXSAXUGO-PZAWKZKUSA-N;InChIKey=UZIOUZHBUYLDHW-UHFFFAOYNA-N;InChIKey=YURJSTAIMNSZAE-UHFFFAOYNA-N;NA;NA 442.2801 22.9 4;4;4;4;4 442.353_25.7 2470215.5 2650681.3 0 0 2073969.9 2237796.9 2386331.9 1574215.9 5164551.1 6009845.3 2251115.2 1834465.8 2550189.1 964120.9 2986545.1 1303001.2 1536107.5 2751244 4893504.7 3950673 4734051.2 5892603.3 2078968.5 2562033.4 2858278.2 0 0 4062739.9 4899724.8 1707006.6 1586737.3 1239155.9 1394281.2 6533690.8 2228618.1 1848522.8 2117500.4 2640558.9 3388979.8 3413476 2611859.9 2688228.5 4491352.7 4451967.9 7661082.7 2907737.3 2247614.8 3483243 0 0 1723911 464170.1 0 0 3810829.7 1384445.6 2534741.8 1748324.3 2028903.7 2643301.3 577340.3 5051921.2 1960891.2 3562245.2 2880800.5 7099694.5 807397.6 3560875 2455145.2 5716928.5 2368749.3 5836577.2 2257967.4 4628604.3 0 1748901.2 3606416.3 3395636 3031200.3 2835679.6 3962647.9 3950886.9 3352125.1 2418513.6 3656665.9 983418.2 3292775.3 1562205.4 3083895.9 3861453 1212647.6 4549410.1 1579454.4 2808070.1 1634058.8 3739159.5 4060290.7 0 0 844604.5 303344.9 0 0 2793468.3 5608557.1 6215424.3 3239649.1 4429171.1 3211003.4 3888392.4 3615459 1994002.7 4101676.1 2501316.3 5356535 2553744.2 4177259.1 2689624.3 4987459.2 4036441.5 1140790.3 5923188.6 2699985 0 4365440.9 3631257.6 4349401.3 1616190.1 3102691.9 3098765.2 1864681.3 6932557 2196453.5 2738495.6 1289876.8 3972846 2713633.6 0 3675270.5 3879748.6 1494929.8 3480071.5 1605670.1 336823.1 2612184.1 3881907 0 0 766770.7 4774486.4 0 0 5173999.9 1336341.8 2919150.2 1575434.9 2626747.6 1699434.5 2153487.8 2962256.9 2399515.6 1926774.3 1808169.7 3690015.9 3529407 7311838.1 2551121.6 2002163 2810743.2 2266546.1 2762988 2320311.5 2289368.2 0 0 2767044.5 3611203 2836125.7 4732696.5 2878383 3400935.4 4334686.3 1406109.6 2043648.6 2761834.3 1230414.4 5738894.1 2433156.6 3300197.7 2005878.4 1356306.5 1285035 3315164.3 2968489.1 5303862.6 2242664.2 6438534.3 4801774 7831873.7 536656.4 0 0 5158803.9 1679913.4 3173412.4 4684233.7 3931490.3 3162462.1 3488083.1 1457027.2 2947849.7 2807730.5 4467985.6 1438466.8 1455960.7 2487766.5 7347344.7 4443134.8 1659207.9 3164254.9 4523364.6 4262899.9 0 0 2867673.4 4495994.9 3708221.9 2308842.7 2757427.2 2097197.8 5126071.5 2645433 1089759.3 1563479.7 0 2808867.9 2095199.4 6484942.9 2708826.7 2053950 1175651.8 1724933.7 2789934 0 0 2945854.4 3678820.6 442.353_25.7 - - - - - 442.353 25.7 4 442.3895_24 0 394933.9 0 0 0 435251.6 188242.9 2152540.9 639757.3 543935.4 91172.3 21455.2 66156.3 34694 256154.4 0 357545.4 265573.4 104564.4 0 306706.8 220068.6 2842353.8 0 95418.9 0 0 0 167880.9 1383232.1 0 0 834432.3 1949623.4 0 148833.3 0 64321.7 1592450.9 1537280.8 72319.7 55369.3 165987.3 976851.3 1215578.4 1431918.6 522530.9 1812366.4 0 0 0 0 0 0 0 430762.6 962471.2 427979.8 209582.7 306369 279298.2 0 377006.7 401704.9 529999.3 360458.1 257274.3 271052.1 383052.8 320067.6 365870.5 363508.7 623485.4 0 0 0 0 385068.6 491949.2 311587.3 283828.4 564218 360347 4809109.6 789942.4 647869 550040.7 319118.4 585069.1 0 281829.6 266949.8 410038 1380293.9 0 423921.8 491896.6 1110305.3 0 0 0 0 0 0 0 0 304560.7 1253075.7 0 108371.2 383034.4 332996.4 417800.1 295124.6 0 249034.7 424680.6 1081409.9 372528.1 653265.2 231212 245109.3 869654.1 0 260291.3 958637 111950.2 152745.8 249637.1 1091697.4 218149.4 406796 2358941.4 1286761.9 245102.2 487462.7 297867.2 0 879571.6 493633.4 409889.7 1252174 851971 334481.6 835263.6 476109.3 0 0 0 0 0 0 0 385282.2 0 208669.8 326860.2 1674473.7 3555938.1 643450.5 422168.5 218800.2 0 484865.9 0 1504324.4 202394.5 232874.1 2468581.8 505739.4 825176 298070.2 309084.3 0 0 336935.1 0 185260.4 297252.7 0 2442941.9 188194.8 0 578547.6 0 510287 394163.9 442147.5 0 305595.1 261657.2 393661.4 0 0 876132.9 494192 105016.9 0 1119988 0 0 0 0 2073988.9 672361.8 103467.7 46841 3725446 560186 0 808866.3 0 602525.4 1485647 0 302302.6 199681.4 1622900.8 98671.1 422885.9 396705.1 354286.5 0 0 1656882 90914 0 440072.1 294115.6 201124.1 791399.6 931584.9 0 300469 0 299439.4 168422 538616.7 249213.1 448598.5 412325.2 93425.6 164817.1 0 0 0 1095296.4 442.3895_24 C02679 Dodecanoic acid;Dodecanoate;Dodecylcarboxylate;Lauric acid 2M+ACN+H Unique InChIKey=POULHZVOKOAJMA-UHFFFAOYSA-N 442.3895 24 4 442.7202_55.3 51760959.7 56244993.2 60314840.3 61873807.3 22024275.1 22806773.4 78112664.6 37307232.5 39179380.2 35771095 38096463.7 45612151.6 74503925.7 34824406.8 56746081.1 36104518 19556922.7 18865827.1 39351171.9 18964394.9 36166549 17625899.7 22734139.1 38657452.2 32305309.8 61116752.1 62786364.5 70055338.4 19649969.6 54272103.9 55677460.1 39480638.9 19597975.5 36411205 82002408 56904197.9 17336951.9 60795040.3 75254948 74021290.6 47881451.9 77524308 18489205.7 19470068.5 36853308.6 81898545.9 35106705.4 26278265.8 60992206.7 54211873 56652912.1 36651093.5 0 56044328.3 62884380.9 43913485.3 42334150.4 53484705.8 47224566 64801746.2 69635387.2 70945650.2 70038373.6 22767954.9 25105257.8 73407579 68375640.2 64826930.2 50851015.1 72192814.2 63359141.8 20062385.9 41413057.8 25149953.7 52716312.9 46671063.3 27726402.9 68636083.8 43649447.1 69527956.4 1468169.1 24717128.2 52240098.9 20800048.9 23643082.6 61896777.3 20904846 19296373.6 63886801.3 20214155.9 71115044 61554958 32939997.9 46284062.7 62821864 62073012.1 2749954.5 47017140.5 41646744.1 42180154.8 40156898.3 44776861.6 46559168.1 11245704.2 44767884 59702272.7 64313805.6 57787504.6 28857527.6 66589944 66669486.9 62495266.5 63967250.1 59958234.4 66516944 9398428.3 45707721.6 42871404 10381612.3 9560569 58393814.2 64832040.2 61186365.5 46269420.3 62178017.1 45427155.4 85616424.3 41541414.7 58335011.7 59203111 58116604.2 43455261.1 65415726.7 64249798.9 9676286.8 45888297.7 10099460 0 9320580.8 10094615.8 60810790.2 60036328.4 59227565.9 8797320.8 45325673.4 51771131.4 60304737.7 49333537.7 47179895.1 24931620.8 50148364.4 9139260.4 48945213.8 51796294.6 46474521.5 58451525.4 27609453.5 48007945.2 40968205.6 62933091.3 55202662.2 53413502.9 29506895.6 29669375.7 64487007.8 70390800.5 34123596.8 54229022.4 62956319 59993532.2 4112275.1 58326284.2 57903046.4 38124353.3 20567297 61304924.4 61009489.7 63650588.6 60794338.7 62765303.5 61949029.2 58260114.1 26975639.5 58085673.7 55759004.3 0 60181994 51708766.2 58867472.5 57309442.6 54272996.3 56954191.9 48490331.7 54581590.2 60761289.5 62584280.2 51929468.2 47070423.7 25241880 0 33288245.2 39540049.2 61022387.8 68846953.1 61431440.1 61916729.2 65131936.9 65560763.4 60241100.2 58559473 0 65229172.2 63825015.9 62668726.2 60238738.9 44226555.9 61234520.5 0 37836496.5 60743171.5 60627911.1 62324353.6 42498963.4 40355699.3 60120953.4 58943984.1 64940293.1 59167715 17922780.4 59879526 17289553.8 43020446.1 0 35558219.9 0 35635519 53740288.6 59614269.1 58309259.5 58760112.3 57401848.6 60525205 35451314.9 42258749.2 41873189.2 33926919.3 0 442.7202_55.3 C11615 Pristinamycin IA;Vernamycin B alpha;Mikamycin B;4-4-(Dimethylamino)-N-methyl-L-phenylalaninevirginiamycin S1;Streptogramin B M+H+NH4 Unique NA 442.7202 55.3 4 442.7693_55.5 0 0 0 0 61366242.8 63150285.8 0 58040735 43927617.8 64005305.1 67313590.2 0 0 51282714.6 0 0 61367784.5 70307051 43993918 63073684.9 65905574.9 69135668.2 57483204.5 0 48422609.4 0 0 0 68273230.9 51420677.4 25919863.8 67667279.7 64000065.3 39803076.1 0 20396132.5 0 21032950.2 0 0 0 0 68833616.5 59367422.1 41605333 958544.8 40760652.5 49867911.1 0 9690135.4 0 0 0 0 0 0 0 0 39643816.1 0 0 0 0 46062204.5 71586940.9 0 0 0 38582809 0 0 66773310 35575004.4 47474243.5 0 0 64240051.6 0 0 0 68641773.9 49958052.3 9887619.9 45425923.9 65539777.6 0 43951668.9 69348798.5 0 63346321.2 0 0 0 39846102 0 3142495.9 65153321.3 0 0 0 0 0 0 67784976 0 0 0 0 0 0 0 7849024.4 0 0 0 64602054.5 0 0 62891119.4 62317233 0 0 0 0 0 59353033.2 0 0 0 0 0 0 0 9979289.8 59834352.7 30401815.3 62551732.1 0 62421651.6 60644794 0 0 0 59368118.1 32261488.3 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 57364539.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 54308225.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 64823834.5 0 0 0 0 0 0 65420928.4 0 0 0 0 0 0 0 0 0 0 58352070.6 0 47215810.1 0 62821936.1 0 0 33160572.9 4882081.4 0 0 0 0 0 0 0 0 0 61644174.8 442.7693_55.5 C18146 Oxychlordane M+Na Unique InChIKey=VWGNQYSIWFHEQU-UHFFFAOYSA-N 442.7693 55.5 4 442.7956_50.6 0 1348668.7 1627373.6 1514702.2 0 0 1819618.3 0 0 0 0 23273322 1390241.1 0 0 21328854.7 0 0 0 0 0 0 0 17951002.5 0 1716501.5 1600736.6 1417317.3 0 0 1393045 0 0 0 0 0 0 0 1482809.4 1137046.7 0 1253472.6 0 0 0 0 0 0 0 1507708.9 1441048.8 0 0 0 151596.1 563364 26470621.6 12344478.3 1638439.2 640585.8 0 0 202500.6 0 0 0 169413.1 1010889.8 1699738.9 245843.4 458698.4 0 1387339.4 0 0 0 0 1005030.7 903334 633020.9 0 0 0 0 0 1218872.6 0 0 2720946.5 0 232174.3 506334.4 22056152.1 907069 960052.2 3124963.9 0 1255809.6 0 2095966.6 2081683.8 0 0 0 1717962 1949155.4 0 1035684.2 33678110.2 834865.4 1084585.2 1544795.7 1369543 917558.9 1280542.1 0 1317663.4 0 0 0 1478122.8 0 0 0 0 0 0 0 1499176.4 0 1281902.7 0 0 883839.7 0 0 0 0 0 0 976495.2 904914.9 1534786.9 0 0 0 0 1315598.6 3384312.6 0 0 668278 1803729.4 2332590.4 0 873949.7 26722928.7 856803.7 871919.3 0 0 674167.7 26324038.2 1788392.8 2262868.9 0 0 1056275.6 0 1277524.7 0 1319443.4 1733383.7 0 0 1592616.4 1450950.8 1474023.7 0 2531245.9 1826058.6 1236983.4 1617640.1 874653 959423.4 0 0 1633988 0 1613633.3 0 729798 0 0 623883 1889381.5 0 0 0 6389437.3 0 0 1842893.2 1961256.2 3768801.4 685925 1277879 3466725.7 1897407.7 3835630.7 0 2307991.4 1002075.7 3435843.1 1161507.7 1245370.5 464579.9 0 34737239 1664835.8 1252489.2 723940.9 0 0 2900497.5 0 1270435.1 3262220.3 0 1121134.1 0 2967339.4 0 0 0 2897569.1 2191262.8 0 2832068.3 820676.4 967872.1 1288770.1 1637178.5 4745981.3 0 0 0 442.7956_50.6 - - - - - 442.7956 50.6 4 442.8204_58.9 1452618.2 9924943.4 3720504.2 2712012.4 0 0 2440865.5 0 0 0 0 0 0 0 18068177.8 0 0 0 0 0 0 0 0 0 0 3752110.1 4186431 1796244.1 0 0 0 0 0 0 0 0 0 0 2053889.2 641700.4 0 970599.3 0 0 0 0 0 0 4147714.6 3899854.6 5448867.7 10911418.4 10181607.8 7547577 3918041.5 2439774.5 2386372.9 2836848.7 0 2187814.6 0 0 3342416.1 0 0 0 2097626.8 1479627.4 1587193.9 498234.6 1195063.1 0 617704.1 0 7812738.7 11867311.2 0 0 0 1336095.5 0 0 0 0 0 2199858.9 0 0 820793.9 0 637982.3 128311 309509.2 4919861.2 2451529.6 1755409.7 0 5013360.3 5293861.8 14373795.7 10121913.7 6333884.5 6782906.7 0 2131732.6 2138062.4 1572668.6 894373.5 0 2017039.7 1177373.7 2031389.7 1309056.3 2126789.2 971956.8 0 1015008.8 0 0 0 1510643.9 2118566.3 1153405.4 2959511.7 1753612.5 0 0 21648872.1 2502183 2396691.9 2629286.2 0 3835538.6 959030.3 0 0 0 0 0 0 2365996.2 1315951.6 2582916.7 0 0 0 7002625.9 8151786.3 10254847.4 6627887.3 25747357 8218447.3 0 2002155.2 1587658.5 3117381 0 2329742.3 1876071.6 0 1497396.1 2118952.8 2654880 2845368.5 0 0 0 1503621.3 3388216.4 2849165 0 1655675.1 3372585.4 7497212.3 8058157.5 1462114.7 1470359.1 2990070.5 1283835.8 2447920.4 1971501 1129971.1 2010984.8 1428908.2 1585203.4 0 1194492.3 1909176.2 2198807.4 1183388 2582287.1 2069488.7 2434283.7 2054658.7 3956500.6 2472574.4 6955201.8 9887419.1 13329369.4 15382492.5 5561722.2 7907166.6 3997634.7 1039726.5 706400.3 1074264.6 2591872.7 6224881.7 1112669.8 5444727.1 0 72566.9 1755218.5 2882271.8 1033791.2 530757.2 2839768.5 0 0 1091428.6 1907330.7 1543982.7 7165102.4 9566873.5 3335973.8 4059130.2 6934953.6 3947933 0 1464979.3 0 806747.1 0 0 0 47615 1627410.9 2783007.3 1026771 0 1078102.2 3444537.3 498314.1 5940009.5 9223554.6 16518691.6 0 442.8204_58.9 - - - - - 442.8204 58.9 4 442.9043_59.6 9217350.6 1286260.7 2308013.6 1929010 7201877.3 8569599.4 5603802.7 6548178.6 8987444.5 7408592.3 5681703.4 5787668 7301453.9 7834030.2 6052059 7786134.3 7528566.6 8673843.9 7287235 7696368.9 8152566.5 7181939.2 7271036.1 7211733.6 9540496.6 1760635.7 1372166.7 6134771.6 8024194.3 11084242.8 6781102.9 9423208.6 6979158.6 6851272.4 8450199.3 6319015.7 7767847.4 8473770.3 6640556.4 8970268.1 10180741.4 7462922 8259753.1 8085898.7 8050598.2 7220518.4 9739932 9685556.6 3055310.7 2507863.9 2331118.7 2006274.6 1331417.2 4790158.2 7347796 9789514.1 8067931.1 8979190.2 8501910.5 6624565.6 9008860.4 6799905.6 7281659.8 6282896.9 6290213.3 8020449.2 8874277 7126289.2 9832200.7 8956357.8 9025315 7444784.3 8284402.5 8958870.6 1841291.9 2238724.5 8185815.7 6856072.3 7929217.7 7440180.9 7709744.4 7267281.3 10959797.1 6006645.3 6713455.3 6690627.8 7528592.6 7453222.3 7244434.5 6503698.5 7329798.7 7911385.4 5977652.2 9665293.2 8667189.8 6033764.2 9343739.3 1881558.4 1640414 1641309.4 1408458.8 1450133.7 1441293.8 6792724 9231739.8 6046515.4 7329828.6 8931569.7 10301848.4 9904128.5 6708857.7 6517302.6 7522297 6769309.1 9465063.7 6987511.7 9062887.2 6376495.1 6950223.6 8657823.8 7023744 8544931.1 7388025.2 1876869.2 8591118.4 8127080.6 12386728.3 6115357.9 6453892.6 6246686.5 5870063.2 8108969.1 7094806.4 7661958.4 9068268.6 6412645.1 5142998.9 0 6813093.3 8467275.7 7573439.5 9340287.8 6601029.5 4980097.4 7452033.9 7973363.5 3133111.4 2801840.8 3070383.8 1282316.7 2755547 13700857.6 6037115.1 4847191.6 7301869.5 6744263.5 8473938.2 4362934.9 5610914.5 10174257.6 7927480 8968820.9 8043601.6 8030124.9 9476509.4 8727818.2 9489312.4 8291348.9 5766657.2 6944990.3 6287043.2 8896014.9 7253368.4 2766483.2 0 6422208.6 8997523.2 6432724.4 7368979.6 8286996.8 8552946.2 4940441.6 6304129 6247863 6641862 7155555 4664992.9 7211808.6 4162251.8 10309100.4 5864671.1 5042474.2 7230773.2 7847555.3 8072354.3 5596961.2 3059605.6 2626648.4 0 1819340 2131283.1 1990685.4 8227662.9 6905259.2 6788346 5572252 6778047.6 6972585.9 6541164.5 8816080 7358344.1 7692854.8 7073795.9 6999068.1 9497771.3 7520027.2 7639287.1 6987701.3 7310107 9379914.7 8824800.2 8372985 2734361.9 2647001.2 6719782 6308919.2 8600079.3 6651566.4 6173086.3 9269631.8 7320086.6 5706623 6943865.3 8219447.7 0 8680084.1 7613444.2 5867955 9455399.4 7952820.9 6886387.2 9620837.4 7785292.1 3227505 1861208.3 1094831.7 11814112.7 442.9043_59.6 C19211 1-Amino-24-dibromoanthraquinone M+ACN+Na Unique NA 442.9043 59.6 4 443.0708_63.3 1082634.8 0 0 1864939.9 2355698.3 2917259.8 6748804.2 5941549.5 3058372.6 2263434.7 7944859.3 6138888.5 3781652.8 4777775.6 7928877.2 5087603.5 3243839.6 2717033.4 2999214.7 2784722.1 2237425.1 5052190.1 6094252.6 8553754.6 2668219.4 0 0 5160499.8 3398846.9 2218099.9 3271231.3 2766470.1 3101798.2 4853085 3724416.4 5398506.1 2973933.9 3508249.4 7012375.4 2181348.4 4270643.5 2936688.5 2354623.7 2373589.6 2567382.4 4828666.5 849839.8 2314216.1 0 0 0 1237305.7 1173438.2 0 3006225.7 2800711.2 4195400 2316395.8 6245797 6502407.4 2600533.7 6698338.1 4966083.4 7114204 7105711.1 4071394.8 2578503.5 6684244.5 2727709.9 3172617.1 3549955 2421447.5 1942404 2477938.6 1083273.4 0 4478621.3 4919234 2988829.6 3034852.7 3698491.8 7110426.4 5134807.5 5354981.3 5618802.5 4272771.8 2154811.7 5574308 2568439.1 4496642.9 7350990.9 2639549.7 2691657 4505587.8 2298160.1 5036297 1994699 0 769539.8 853063.6 819206.5 656395.9 586115.6 8381032.8 2333958.2 5089700.7 2945842.3 3365853 2849288 2885956.5 5488356.9 6848031.9 4526027.7 3914511 2724888.9 2448512.9 3291952.8 6265848.4 4751605.6 2332077.4 5679157.5 3827153.4 4207685.4 0 2620505.6 3251073.9 0 4427531.3 6164943.6 4899784.5 5365472.5 1796826.3 2300390.3 2816442.3 2102333.7 7181516.9 7168340.3 0 5332128.4 2974211.5 4874119.3 1846082.1 4336343.1 4144838.7 2848795.5 6439556.8 991557.7 0 0 0 0 0 5394455.5 6953921.2 5361379.8 7598847.5 2592545.6 5702467 2332481.5 2316978.8 2264187.4 2004038.7 3917695.3 1966976.9 2829456.7 4270997.8 1975450.2 1838512.8 6902024.5 7197305.6 5153919.8 4068148.1 5096159.1 0 0 4354312.2 2085396.4 6408049.3 2604573 2694955.1 2965259.5 2724651.2 4357782.3 2304628.2 3326499.5 2314765.6 6605893.9 2655033.5 7370762.9 1517935.6 2249120.4 4398266.3 1164644.4 1748386.4 3602536.4 5821396.5 0 0 0 601770.8 0 467085.1 3008579.9 8425419.7 6392917.6 6105859.4 6606990.4 6232271.5 5912497.7 2444141.5 2900979.4 4765733.8 2063342 4856144.6 2712073.1 6105689.2 3626193.5 7111796.4 1785318.8 3734577.4 2091884.2 3025177.6 0 0 3358468.8 3056714.3 5527330.3 6051566.8 5383294.7 2436606 2654167.1 0 3169921.7 3060837.2 0 1877349 2807983.9 6356385.5 2638613.9 2277282 4948199.4 3315983.7 3759724.1 0 0 0 2018152.1 443.0708_63.3 C01111;C03486;C04187;C08560;C12418;C12419;C18543;C18631;C19464 78-Dihydroxykynurenate;CDP-N-methylethanolamine;5-Methyldeoxycytidine diphosphate;Musca-aurin-II;Muscaaurin II;Dihydro-NAME;Dihydro-nogalonic acid methyl ester;Auramycinone;Flupoxam;Nogalavinone;Nogalamycinone;15-Naphthalene diisocyanate 2M+H;M+H-H2O;M+ACN+H;M+Na;M+2Na-H;M+2Na-H;M+H-H2O;M+2Na-H;2M+Na Multiple NA;NA;NA;NA;NA;NA;InChIKey=AOQMRUTZEYVDIL-UHFFFAOYSA-N;NA;NA 443.0708 63.3 4;4;4;4;4;4;4;4;4 443.2681_283.4 1113992.5 1003341.1 1590609.2 820855.5 858578 922005.8 751828.6 1224590.3 725489.8 1163879.9 653934.8 921206.5 625117.6 974541 984458.1 1208330.9 942983.8 1323902.8 1022464.5 396971.9 1177986 1073436.8 1043571.5 1022736 1136506.6 435680.8 1114661.3 862267.6 1345083.9 1217835.6 1189832.8 1302452.8 1367728.5 856336.4 879948.2 1043817.1 1124968.5 1224316.5 1074802.3 893945.5 2470639.8 986723.5 1556391.9 1758371.8 1673948.9 1564835.1 1937747 957173.8 1603589.6 1638102.2 1565717.8 780857.8 821484.8 801177 1427153.1 1422089.7 1312415.7 1281431.1 1100050.7 1376173.1 1507874.2 1241489.4 1040905.8 833097.5 1487887.5 755179.2 1378442.2 535939.9 1252622.9 759347.1 553862.3 607937.7 455297.6 1012019.7 880435.8 967932.8 260539.7 899004.8 1109871.3 1609308.4 969620.5 1107844.8 1057517.4 1275788.1 900673.1 1178153.4 805194.5 1320608.6 1478988.4 1812905.9 1737692.8 1441061.9 1768542.9 1407234.6 1818495.8 2177245.9 1389846.6 973513.9 1509504.9 803614.9 893333.1 710219.2 1124476.2 1334830.2 946103.3 1689715.8 1785735.4 904896.5 1665631.8 923162.5 741930.4 1073455.2 1337905.8 532171.5 848736.8 795134.2 720761.8 619327.9 1143996.4 1012660.5 834950.8 1676779 1777688.9 1079001.4 1077394.2 1660135.9 1108281.3 1907737.2 1354618.3 787766.2 1032520.1 645262.3 796360.8 1738032.1 1310251.5 588801.1 1556371.2 1523736.3 1454437.4 1427419.8 1669056.3 1373621.2 1913307.4 1472574.7 1352110 1373694.8 1304356.8 737817.3 1050862.6 894669.2 1156801.1 2000713.6 1731021.4 516836.3 1552859.7 1361249.8 1217135.3 1589460.3 2040786 1601778.8 1626600.7 1255990.6 1930568.2 1171103.2 704914.6 2003053.2 1535800 1581900.7 1304666.7 1593390.3 1284474.6 1544969 1105667.3 1099229 1200069.6 902359.8 756226 762215.4 857188.2 998728.6 856518.4 1044129.5 1126991.3 1054775.9 1688867.5 1580015.4 696741 1038480.4 1159681 706660.1 766255.2 588927.8 1289765.6 790391.8 844478.7 950152.6 1154635.1 693826.3 823451.6 695526.7 641984.4 612936.9 606278.7 1578635.9 1391028.5 749857.8 887890.9 720386.6 1019255.8 1008110.6 695508.9 790802.5 624813.5 762626.1 974835.4 1248793.9 1656881.8 762674.8 1424583.2 1354908.2 1470786.7 1234478.8 835325 1373200 1370889.8 1474257 1445955 1474613.8 1586953.8 1281858.5 1338164.9 858569.5 572097 755051.1 1415713.7 1168781.1 1279771.1 1783562.4 1411660 1770153.4 2176979 1096212.9 1623982.9 823403.1 1178774.5 1048864.4 1828366.5 443.2681_283.4 C07996;C10564;C10819;C10820;C11292;C12891;C14212;C15148;C15271;C17411 Dehydroemetine;O-Acetylcypholophine;Solamargine;Solanine;alpha-Solanin;N-Acetylleucyl-leucyl-methioninal;Acetylspiramycin;Spiramycin II;Nafoxidine;9-Fluoro-16alpha-methylpregn-4-ene-31120-trione;9-Fluoro-2alpha-methylpregn-4-ene-31120-trione;9-Fluoro-2alpha-methyl-11-oxoprogesterone;o-Methylpsychotrine;12-Dehydroemetin M+H-2H2O;M+2ACN+H;M+H+NH4;M+H+NH4;M+ACN+H;M+2H;M+NH4;M+2ACN+H;M+2ACN+H;M+H-2H2O Multiple NA;NA;NA;InChIKey=ZGVSETXHNHBTRK-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA 443.2681 283.4 4;4;4;4;4;4;4;4;4;4 443.2682_121.5 3866188.7 2282118.4 7125890.8 2015759.6 3979720.7 2378080.5 1191919 258537.4 4476756 2832640 2729104 2149706.2 2287295.7 2768692.3 3283393.6 4401727.1 3239014.4 3351051.5 4311180.2 3385959.5 3586483.9 2564137 3345311.1 3555110.4 2217583.1 5927184.4 5838387 4483314.2 3935307.6 3205062.6 4022984.2 3207686 2118367.7 3721438.9 4645459.4 2393460.1 3733692 3734849.4 4645822.4 3153190.6 5547772.7 4476060 4992463 4746365.8 6424543.2 7468725.6 6083221.1 2284089.7 9640204.5 2675985.7 4926437.8 3106065.2 6249684.5 7335724 4673265.1 4037932.9 3248220.1 3633162.3 1984359.3 4865238 3742916.9 5025302.2 3571405.7 2349736.5 2492831.6 1269109.3 3466814.7 2972157.4 2014448.3 2453541.5 2670893.5 1720886.9 1756922.9 2510972.6 6480732.9 7369006.1 2582989.3 2953400.9 2393289.6 3451000.2 4312531.9 3410792.6 6071258 4866761.9 5274064.2 5507574.2 1946604.7 5394289.7 3337739.5 3494300.1 6018318.2 3286977.9 4742098.1 5263912.4 3233310 814743.7 6537735 5586306.2 2859136.4 8966426.4 2692639.2 7161134.2 7100337 5483569.6 4774038.3 2221474.3 3403685.7 4717517.3 4160916 2601896.5 3584500.3 2464011.3 3948095.5 3988968.1 3472160.4 1886932.3 3592354.8 1845115.3 3815184.2 3827560.3 2360002.6 2206956.8 3736845.9 4902533.2 1594783.7 3605216.7 3520871 2326385.6 1816870.3 3900939.7 2379780.7 3111703.5 3246912 4001822.2 2130037.9 6030302.9 5312289.2 10372371.6 4907137.4 4400918.7 2936927 4055176 4960596.8 5146859.6 4770597.1 2992915.4 6301419.5 7727705.8 6990697.1 3973261.6 6324432.1 3644996.5 4872916 3998719.8 8223803.4 2378146.5 1457206.7 3436417.2 3335331.7 4685987.1 6275471.6 4651289 4957170.6 4787762.5 2019076.1 7855736.8 3410293.3 6486720.8 5302001.7 3990237.7 2013574.8 7331289.6 1842288.4 6926517.4 6007109.3 1628851.2 4272875.7 2802665.2 3338364.1 2678756.4 2337808.2 3570808.1 2316348.8 2757017.2 3129027.8 4023936.5 4872510.6 2137780.3 4640551 1894271.3 2006114.3 2377675.4 3676376.6 2587680.7 2647445.2 1643784 4965354.1 5952053.3 2924101.1 3866004.6 4776125.2 2171925.2 3791840.1 3859464.4 4545139.9 3321296.8 2329962.3 1686582.2 3086726.5 2483614.3 3147693.6 1727407.9 2259272.1 3274769.4 1967081.5 2954315.8 3311283 3392672.4 2456987.7 3949144.8 3215670.1 3009977.7 7715357.9 6783480.1 3816651.2 3714469.9 4535310.5 4588021.9 4242207.3 3961519.7 4821211.5 2541280 1779703.2 3999437.1 12892778.7 5069095.1 4406007.5 3778423.4 5311485.5 4610818.9 5213311 3354660.2 4178869.9 5380251.4 3793238.7 3048504.6 4105312.3 443.2682_121.5 C07996;C10564;C10819;C10820;C11292;C12891;C14212;C15148;C15271;C17411 Dehydroemetine;O-Acetylcypholophine;Solamargine;Solanine;alpha-Solanin;N-Acetylleucyl-leucyl-methioninal;Acetylspiramycin;Spiramycin II;Nafoxidine;9-Fluoro-16alpha-methylpregn-4-ene-31120-trione;9-Fluoro-2alpha-methylpregn-4-ene-31120-trione;9-Fluoro-2alpha-methyl-11-oxoprogesterone;o-Methylpsychotrine;12-Dehydroemetin M+H-2H2O;M+2ACN+H;M+H+NH4;M+H+NH4;M+ACN+H;M+2H;M+NH4;M+2ACN+H;M+2ACN+H;M+H-2H2O Multiple NA;NA;NA;InChIKey=ZGVSETXHNHBTRK-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA 443.2682 121.5 4;4;4;4;4;4;4;4;4;4 443.2682_23 1395011.1 534568.3 1520387.6 1098001.4 1010363.8 489364.1 2251360.6 908212.1 434437.7 376377.2 318989.2 791183.3 921469.5 692533.9 714861.1 473198.2 364869.3 448802.7 261834.3 465222.1 278059.5 367776 439159.5 448883.2 359075.3 1453523 232672.4 758233.5 716735.2 376580.1 307456.4 340583.4 372223.5 427273.5 624731.3 390331.6 414118.1 814373.7 685291.9 441918.8 1307505.1 1113532.2 460532.4 604800.1 341813.1 560232.8 752484 556015.2 1550812.8 288830.7 311595.7 64503.3 914077.6 782266.1 816940.5 829999.8 303713.9 650399.1 437009.9 493595.6 537339.4 568342 1189527.4 385194.1 191843.5 141667.8 250635.3 815832.4 321538.8 178436.5 49630.1 356063.2 290076.3 322597.2 1329371.8 1110566.6 492997.2 611678.8 329237.8 471661.9 355397.5 760142.7 1401302.2 1340460.5 1284378.7 771207.5 1147274.2 593367.7 957362.4 509932.7 936962.3 995628.5 1037588.4 1261516.9 979987.7 1046951.4 868716.2 436980.8 94237.8 172667 117062.6 1788721.9 1260778.5 828902.3 837808 634168.4 458873.6 425599.8 655161.5 324227.8 577146.2 141967.7 343501 465263.6 245019.4 772081.4 753716.9 110873.9 479746.7 534878.4 774974.1 516129.4 549068.6 1439198.1 1647893.5 613369.5 806035.7 562879.9 434126 404154.4 906464.9 499688.4 553906.8 779626.1 666331 929626 1132071.5 611024.4 821538.5 157721.7 768767.7 859959.7 1330110.2 845386.1 1331771.4 270741.3 0 1464702.4 219140.1 180094 1005627.5 568049.3 1649397 647692.8 1909187.6 1111777.2 483312.2 768811.7 882647.5 983514.5 1485285.6 1167924.6 793415.5 476435.9 412981.4 515185.9 590807.3 473808.5 879254.4 640278.2 965951.6 1355843 931697.1 414881.7 1985596.1 358254.8 440536.7 855642.2 293292.2 457534.6 132880.9 472950.6 518719.9 480264.4 553081.6 588731.7 669096.8 768312 639952.8 516362.2 625426 511510.9 482274.7 294026 297265.3 649500.6 91174.2 137555.7 174535.6 178789.3 162186.3 552617.6 402194.2 591242.4 727962 296151.2 451996.4 866189.8 905547.3 591692.1 690817.9 341082.3 312702.8 594637.4 316046.7 712600 482481 407827.1 408823.2 721155.9 609499.4 432504.7 1601518.3 1642078.3 951334.7 688214.6 1213483.4 720301.9 693463.3 469583.9 471797.9 288570.4 554368.3 757121.1 1226246.1 507339 722289.7 502794.1 476208.7 505007.9 1278266.4 629513.7 519485.3 1453076 2493963.6 533430.7 939832.5 443.2682_23 C07996;C10564;C10819;C10820;C11292;C12891;C14212;C15148;C15271;C17411 Dehydroemetine;O-Acetylcypholophine;Solamargine;Solanine;alpha-Solanin;N-Acetylleucyl-leucyl-methioninal;Acetylspiramycin;Spiramycin II;Nafoxidine;9-Fluoro-16alpha-methylpregn-4-ene-31120-trione;9-Fluoro-2alpha-methylpregn-4-ene-31120-trione;9-Fluoro-2alpha-methyl-11-oxoprogesterone;o-Methylpsychotrine;12-Dehydroemetin M+H-2H2O;M+2ACN+H;M+H+NH4;M+H+NH4;M+ACN+H;M+2H;M+NH4;M+2ACN+H;M+2ACN+H;M+H-2H2O Multiple NA;NA;NA;InChIKey=ZGVSETXHNHBTRK-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA 443.2682 23 4;4;4;4;4;4;4;4;4;4 443.3157_25.8 0 0 0 0 0 0 2715864.3 414575.2 1442345.3 9591176.9 0 891640.7 0 0 0 0 0 0 0 0 1813772.1 0 0 0 1805996.9 0 0 1266030.8 1492510.6 0 0 0 1075516.1 0 1362605 0 0 0 947396.8 192342.9 2597939.3 1470828.5 2004046.5 0 1070047.4 0 0 0 0 0 0 0 0 0 0 0 0 0 1011185.8 1866507.8 0 0 0 0 0 0 2110653.6 0 1207902.3 0 0 0 1259236.2 0 0 0 0 1582467.3 0 0 841866.2 1236509.8 0 0 1380905.2 2239813.6 0 0 9789667.8 0 0 1280631.5 0 0 0 0 0 0 0 0 0 0 0 1311307.7 1073634.2 990036 0 0 0 0 0 1075231.6 0 0 0 0 0 0 0 1048051.1 0 0 0 0 0 0 0 0 0 0 0 650153.1 0 1276464.9 0 0 0 0 6971810.7 0 1002711.5 0 0 0 2252521.6 0 0 0 0 0 0 0 1772069.6 0 0 0 0 1255750.5 0 0 0 0 0 0 0 0 1868518.4 1445979.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2029313.5 920589.7 1794313.4 0 0 0 0 0 0 0 0 2600727.4 0 0 0 0 0 0 963483.6 1025534.9 2376894.1 0 447432.3 0 866273.9 0 0 1881945.8 395191.9 950139.7 0 0 2750510.5 0 0 0 0 0 0 908055.7 0 0 0 3984856.9 1558215 0 0 0 0 2106225.6 7457725.5 0 0 0 0 443.3157_25.8 C07402;C10566;C15477;C19914 Procarbazine;Alchorneine;CGP 28014;Myriocin;Thermozymocidin;ISP-1 2M+H;2M+H;2M+H;M+ACN+H Multiple InChIKey=CPTBDICYNRMXFX-UHFFFAOYSA-N;NA;NA;NA 443.3157 25.8 4;4;4;4 443.4081_26.5 4890139.7 5003539.4 0 22070963.3 8595524.7 12735371 6347507.2 8396229.3 9329860.9 14510966.6 6007924.4 10601958.6 11503017 8441287.6 8591590.1 11527394.3 9544452.8 11575422.3 9897240.6 12712718.9 13885757.8 11013342.9 6687318.2 8068976.5 10928023.9 0 23843249.9 8964526.9 11745515.3 4963939.7 12218305.1 7211191.9 7659945.1 13196179.9 5795608.3 5999202.7 10282320.3 12422137.1 9009036.4 10724849.6 5820561.1 11608223.2 11322347.9 8961170.7 10786747.3 10208454.3 10328461.6 7351679.3 2432502.9 2075783.7 8802711.8 6476744.9 29259264 3076395.4 9503345.4 7648255.6 11290864.8 12361946 6024344.3 10805311.3 8049496.4 8969812.3 7150931.8 9383999 9578803.6 10708669.5 5409227 8943296.9 10842456.6 12727812.8 9245077.2 10919813 8048109.6 11183796.3 18711184.9 13091599.8 7901949.9 8588273.6 10559415.8 11308091.6 7488063.6 7715402.9 6224156.2 7978071.4 7689888.2 5406389.6 7548469.1 8470010.5 10478251.9 10878209.6 7843052.5 8692241.6 9208487.2 9848593.7 8320148.5 8999862.3 11298843.3 18912605.5 8429298.9 11005384 24812179.6 0 0 6942861.2 13180451.7 11549965.5 8030089.5 10445264.4 10231325.2 9721827.6 6400381.7 7091514.3 8166419.5 9318811 9226713.1 7679424.9 5733855 8578274.9 12106154.5 10039747.9 6899480.5 10154953.9 8910878.2 0 10126781.7 10792824 0 8650769.3 10341179.3 7423544.9 7562533 9014994.1 7072983.2 8359607.4 10783027.8 7955795.6 9510536.1 0 8683113.1 9951898 7451106 10340242.3 6308985.4 6321558.8 7360162.6 9826077 0 0 24484316.2 1094485.6 0 0 10624448.7 6712160.9 4643522.3 7834571.6 15295241.7 11268790.1 10768870 11439020.6 7925341.4 7666775.6 9461289.5 17787830.5 9584723.1 8775334.4 11182455.6 12914363 9237121.7 13403717.6 11500440.6 9362003.7 8405659.1 0 8992157.3 9288644.4 13845316.3 8973850.1 17371506 8254433.4 9783556.2 7105903 9856311.5 12350201.1 10055471.4 10937632.4 8062480.6 10019098.5 6710628.4 12762177.9 4915348.7 9146147.1 8876239.3 11925883.2 15759435.6 9081382.7 5248631.2 370524.1 0 3092734.6 29362237.9 0 11343277.5 12480634.8 4716578.2 9436109.9 9504139.9 8403431.6 6102885.8 9862236.4 8485399 9739291.6 9525002.1 5856353.4 8629652.7 8471473.3 9226595.4 10484716.7 13962268.5 7677502.1 9549043.6 8531826.8 0 0 12042274.3 9317160.7 7214506.5 7809307.1 12744236.8 10997713.2 12718334 10636494.2 9933988.6 8505834.9 0 9121951.7 6994275 6045862.1 6931647.9 9808031.3 8747937.1 7604539.6 8534156.7 0 0 13399774.4 7883268.5 443.4081_26.5 - - - - - 443.4081 26.5 4 443.8403_50.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1283289.4 0 0 0 0 0 0 0 0 1353303 0 1700801.2 1812511.1 0 0 0 0 1223333 0 3900149.7 1425437.8 0 1017671.2 1095030.3 4246762.3 0 0 0 0 0 0 0 0 0 0 0 961541.5 0 0 1352738.5 1459428 1858500.7 2816639.7 1440149 1133994.6 2230076.3 2320306.7 2053982.5 933093.2 1071856.7 5543225.3 1790077.8 2374471.6 1137586.8 982663.9 0 0 1915265.6 1401441.5 0 772729.1 991465.4 0 2626577.4 1140734.6 1188256.1 3009529.4 1950952 426428.2 1652443.1 0 3216749.8 623255.5 1159232.7 2228653.2 971870.2 2953819.3 1239627.4 0 3133385.3 0 2408150.6 216786.2 0 788045.7 1140283.6 0 1355674.8 2279441.2 1152682.4 2636020.2 3095319.5 1384756.9 3052922.4 1833624.3 2401740.2 0 3537666.3 5788779.7 1327029.2 0 1475675.1 2139784 1727593.6 624552.9 1260647.9 1641344.8 0 833922.8 878103.7 1789037.8 837336.4 908234.2 1999173.1 3067637.5 2409455.2 0 1538203.6 0 0 497145.3 1348023.1 0 2136027.4 0 1487715.2 2021888.8 2052787.5 0 3210213.6 988844.5 0 0 0 2160888.3 4264814.4 1153430.3 2445930.9 714985.9 525250.2 1748147.4 995575.5 1659796.5 331484 1329547.8 4779106.5 2723682.3 1887780.1 2183107.7 1913491.7 1036341.2 582466.7 529072.4 2706761.9 0 0 1431443.9 1216634.1 1539111.6 1335974.9 2023400.2 1866874.3 187634.6 1378267.6 1549803.2 1689633.5 1726396.2 2963739.3 1414068.9 1736942.9 2899204.3 2563859.9 3564196.9 2733131.1 2649542.4 3512616.5 1805855 1017826.8 659882 1914551.1 1127304 0 0 1578640.6 1201225.1 2341583.5 2050324.7 2417527.6 778904.2 1235446.3 0 1408660.8 2776988.3 1266636.7 1613033 1446999 2243457.1 1423008.9 0 1001439.5 1277985.6 1835830.6 2842556 793500.4 0 5949424.6 626909.8 230905.1 1129403.7 1387031.4 3008439 0 2658338.2 0 0 0 841882.2 3141231 0 1800775.5 2575425.7 2283309.3 1981065.1 1129685.4 2570846 0 2064293.6 0 443.8403_50.6 - - - - - 443.8403 50.6 4 443.9004_48.1 1716693.7 456902.7 0 0 1514535.3 1378316.3 3117219.4 3717009.6 3913635.1 2423487.2 2558630.8 1434861.6 0 3818036.8 6820325.1 0 2851329.9 2478445.1 1621237.8 2640354.5 3784593.1 4983953.7 2437070.7 1109850.5 1748322.4 2351193.8 2460840.7 1445624 2640107.6 1031783.9 1874689 1813792.8 2725962.3 1720265.1 0 4084051 655760.8 3681657.5 503611.4 0 1674093.7 706856 1328683.6 1497128.6 2816933.6 3139903.6 3270983.8 2587481.5 2744212.3 1540810.1 0 1746184.5 0 0 865752.4 2679771.1 1186787.9 1736635.6 984550.8 592054.7 2766218.1 1814932.5 0 2203522.1 3666865.9 0 3231239 2355280.4 1374949 1879484 2470205.6 3824159.9 2676451.6 0 1663760.1 0 4657959.9 2351800.7 1015932.2 0 1433262.9 2717686.4 2968218 3079305.7 1289844.1 0 3635643.1 2353404.2 36977 3400051.2 0 176644.9 0 0 0 0 2928224.4 2449734.4 757963.2 5820574.6 4169407.6 2156286.5 1422695.8 3130194.1 1165184.7 2363385.2 0 0 1558230.5 3915767.8 0 0 0 1029128.4 0 2630021 0 0 1982382.2 2160984.7 0 0 0 179832.2 5752738.7 0 0 0 2322384 2792697.3 0 2560714 0 0 2742991.5 3570546.6 417189.9 0 1881599.9 1225586.9 0 0 0 0 2351919.3 1895686.5 547142.1 0 0 0 3366370.4 2622107.3 0 0 0 3615490.7 992252.5 0 0 0 0 0 0 0 0 1000751.1 2632650.1 0 0 0 2040940.9 0 1026112.8 0 0 809449.2 0 531921.8 762014.1 0 0 0 0 0 4322486.3 1911635.9 0 0 0 0 0 0 0 0 0 0 1150466.4 0 0 0 0 0 0 0 0 0 0 3906328.2 0 0 2301985.8 0 0 3544342.7 0 0 0 2733946.2 0 0 0 4031744.1 1488168.7 0 1140088.7 0 1088763.8 0 2002220.7 0 2190976.8 0 2497918.1 2304396.9 0 683893.1 0 0 0 0 0 0 1753314.6 2136179.2 2284054.5 0 2369625.4 443.9004_48.1 C19003 Leptophos M+NH4 Unique NA 443.9004 48.1 4 443.9865_144.8 0 2747585 4250368.5 3884959.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3229238 5349341.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8387451.6 14639482 18679644.8 16406803.3 785786.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13020532.3 12002150.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3665798.3 2471523.8 7028555.8 7471912.9 2549372.4 2777684.8 13866.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2409046.8 0 1181414.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17113595.5 15075589.2 10954337.1 2514953.5 5054126.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14935034.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4721630.7 1836507.4 3137312.3 5071549 3074726.1 2989359.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10590896.6 6837149.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1878705.2 1385636.9 1928472.4 0 443.9865_144.8 C18437 Teflubenzuron M+ACN+Na Unique NA 443.9865 144.8 4 444.368_24.3 836312.2 563333.8 0 0 558036 747272.4 340851.6 246385.3 1128677.1 1351132.1 0 766846.2 609815.9 825022.6 342524.3 0 144454.3 627791.1 2353145.4 556248.3 0 438224.6 317426.3 358604.3 827784.3 0 0 1123659.6 562670.1 350925.3 722356.3 235657.5 777218.4 0 1066862.6 484829.7 295534.3 376139.4 1516557.2 1404382.6 889183.7 763137.7 518878.5 1054681.4 1688456.6 417383.9 656168.2 906464.9 0 0 0 230190.6 0 0 1386289.4 400308.1 1087080.6 1144129.5 253350.6 452995 947819.7 1713155.6 664589.6 1234032.2 1349580.9 101332.9 1150072.1 208794.3 0 727968.9 1232831.7 1057217.8 639781 0 0 0 459084.8 902546.5 751224.6 254547.8 228319.4 524476.6 1616878.8 115050.4 653875.9 1009069.8 802994.6 1147803.1 563734.9 879587.6 330898.8 262776.2 930252.7 373541.6 350852.6 705764.3 375448.2 0 0 243519.1 168693.8 0 0 556628.3 697576.2 512916.1 433741.1 1366065.4 0 1036369.4 1358413.7 200511 1226629.7 597663.8 1271474.1 685948.1 313105.1 1217029.4 933726.8 367132.8 1282725.4 775002.5 722360.4 0 684214.3 547859.2 733309.4 364089.4 308181.4 306298.1 346298.4 2361165.2 1645535.2 660811.7 774642.6 292556.6 529818.4 952577.7 726544.2 563088.1 333664.7 761799.3 1387194 842838 882208.8 1602696.4 0 0 556849.1 0 0 0 0 0 976867.8 0 0 540160.9 348796.9 530349 957587.7 198258.3 894450.1 0 670139.4 1073273.3 1962236 0 1047390.6 372302.2 357727.4 341176.8 786661.2 0 0 1444508.2 0 763694.9 0 1433199.3 1443628 1851623.5 330407.1 0 353773.5 0 1636206.1 784338.1 642996.3 0 322453.9 432190.8 761960.1 510761.7 872724.2 614872.7 366172.9 0 330493.8 0 0 0 649782.2 0 714843.2 754058.4 646361 290511.2 279747.9 0 990785.5 220859.3 609913.3 418847.2 1031538.3 0 427353.4 1696592.2 879318.7 611054.9 747073.2 653959.9 0 0 0 1548823.3 0 445045.3 0 1407513.6 798608.2 861125.6 0 0 0 286567.2 420978.1 2015436 0 196558.2 405162.9 718772.5 683865.7 0 0 0 1337451.8 444.368_24.3 - - - - - 444.368 24.3 4 444.4106_19.7 2079187 0 0 0 2142459.6 3788929.5 3915236.4 0 3752305.3 3100423 3173854.7 2320349.3 3840950.5 1814922 3276186.3 2670636 2452586.4 3674244.3 1034298.8 2595436.9 3061585.1 1560818.3 0 2583585.1 2803899.4 0 0 1927983.2 1289694.3 243343.3 1853242.7 421778.7 2192650.5 3047713.7 1883312.1 0 1339588.3 2535489.3 1727770 1118995.7 1161148 3175319.5 1269621.5 2508928.9 2803497.2 3411822.5 2974635.4 2440112.1 0 0 12817667.8 0 0 0 2178771.9 502856.3 2070364.8 2709052.4 623022.5 1844325.5 2890625.9 562454.3 2312100.8 2599238.4 5053646.2 9384722.2 3235363 2087609.7 3079749.1 3836083.1 954991.3 3946296.7 3510280 2683809.4 0 0 1556682.5 2498248.6 4216679.7 4897900.3 4473527.7 3245611 1916491.2 967681.1 0 227654.8 1653313.1 330073.1 1492826.7 1757756.8 747441.1 4093844.4 897501.8 0 0 3900632.5 3206005.4 0 0 0 0 0 0 1360867.9 4625077.3 2155193.6 1270704.7 1887643.4 1810915.6 6213811.5 394575.5 5718331 3462718.3 1185664.8 2468271.8 2818179.3 675482.2 2880821.5 1470849.2 1942325.2 1840749.7 3097718.1 953840.6 0 9741106.6 70773.5 0 1568581.8 1354072.3 1091573.1 939049.2 1085226.9 2862651.4 3745977.4 2307072.1 681651.9 640332.8 0 2099051.8 3304964.9 998209.9 3848916 2307745.6 1428946.8 1166687.8 8689466.3 0 0 0 0 0 0 1189192.1 1935157.5 0 1229598.5 2678506.6 2086679.8 2331053.5 1624958.2 1158538.6 1146570.7 1131623.1 3022372.5 3150436.1 1020302.1 2642031.4 11804264.9 1648721.5 2157264.2 1636652.5 1979124.3 1728963.3 0 0 968294.5 2124309 2122247.1 1975574.6 1672888.3 1890373.2 9563425.3 1159017.1 3701312.8 4420696.8 1746981 5489570.5 2753081.6 4542389.8 3388790.8 676695.5 1618350.8 3285351.4 2107459.8 3539352 1241135.6 0 0 0 0 0 0 3687348.5 2913897.8 1502202.2 67727.8 1832634.4 6722281.2 1230770.9 2711156.2 1776551.2 2809767.7 7697155.3 543999.9 2817627.6 1254119.3 1455375.1 9114101.7 3000882.2 475733.4 3821669.1 1876985.1 0 0 2758852.1 793345.8 0 661982.8 2936281.4 6651601.6 1945213 3268588.7 1905418.3 3126321.7 0 1765899 756369.8 1214321.6 1578129.3 2009104.2 1417388.4 63999.5 1319269.6 0 0 0 69211.9 444.4106_19.7 C15436 Didecyldimethylammonium chloride;N-Decyl-NN-dimethyl-1-decanaminium chloride M+2ACN+H Unique NA 444.4106 19.7 4 444.6726_56.5 5707158.4 30653361.8 24063041.5 25135678.5 29151321.1 15134593.8 12748073.6 10789921.4 23635460.7 13699224.7 12260777.5 9723545.7 20086912.8 12140210.7 19100056.5 12308749.5 13196438.3 15608731.5 15332511.1 15476024.8 13976339 0 13125844.8 10265627.9 13404272.7 19186791.2 27854008.2 22697286.2 11968156.3 18087382.8 13844261.1 17023624 15534003.3 12335642.9 0 12252773.1 13598647.6 16032120.2 11904900.2 13807991.6 9110847.1 16757903.5 22915193 13125359.9 7625245.6 13230980.4 21407784.5 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11560299.8 13196235.6 10139981.2 13851039.9 14102515.6 13263590.6 13393245.3 14984336.6 12685321.3 14345446.5 13768022.9 14233684.3 11200330.3 12095120.3 11837113.7 14409760.1 12705107.2 14064833.2 13160702.5 12370623 13328635.5 12644292.8 11599768.5 12170681 12746364.3 11896825.2 11568705.3 13237344.7 12772951.9 11837529.8 11924398.6 11691726 11421985.3 11924144.2 11768310.9 13697148.3 12428935.4 10495532.2 12001071.1 12770268.6 13248835.2 14296026.8 14895001.4 18122823.4 16843568.3 14878743.1 18057034.1 15998977.7 16549930.9 17395654.8 14633272.1 16383114.8 14900237.7 20398411.1 14340802.4 13749342.8 14360719.3 15570789.9 12983442.8 13230296.3 13586227.7 14760093.5 12043679.9 13912899.2 13996126.6 15127287.8 16402761.7 17363795.9 18631228.6 18934116.1 19710888.2 19919101.3 19745536 20475297.7 19361068.6 18524680.8 17853565.9 17464286.5 15527732.5 13020775.5 13670757.2 13203473.6 13333517.6 14026112.3 12116838.3 13051481.9 12763970.7 13232547 12916421.1 13922377.3 11932944.5 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12328210.3 13700471.6 14409034.2 12570178 14197075.7 14849150.8 12231795.7 13279847.6 15146490 17171460.2 16862820.6 13642055.2 18160851.2 14520984.8 17597187 14458901.9 14834857.7 16557926.2 15821239.1 13635344.9 13335324.2 14745691.4 8335610.1 14219689.9 13410551 15894898.3 18629742.3 15669199.2 14269559.9 16844855.2 17983704.7 20867038.9 16620395.7 14864085.1 15650001 444.9296_65.7 - - - - - 444.9296 65.7 4 445.0317_47.8 5157631.1 6804553.6 5604311.3 3685691.3 7488646.4 4112204.2 4295000.5 4135035.8 6897713.7 3410415.6 4909982.7 4880034.2 5410603.7 3769799.5 4758663.6 5819925.3 4741706.3 7832484.3 1541146.6 4410572.3 5273744.6 3090191.7 3919992.6 1930111.4 4736856.2 4137749.2 1676925.6 3311123.8 5721966.6 4311687 5536462.1 4147290.8 7841213 3813388.7 9607045.1 2952901.2 3432482.2 1918423.6 5161429.8 4406524.4 6209193.4 2573298.4 4271627.3 1079753.4 2478105.2 3827834.3 3673563.3 1901189 5424667.4 4816028.9 9069465.7 7478708.1 0 0 5221313.3 3950425.1 4640706.4 5759441.7 3588953.9 6132891.8 6510605.6 6344964.5 6477854.9 3119825.9 3980008.3 9267540.4 4720808.5 6279276.1 2895609.1 8023519.5 5762954.1 5367607.2 2248698.7 4150378 1368439.7 1945740.6 4305331.5 3897885.9 4886910 5427594.9 2988679.6 2336347.3 5279168.6 3285031.2 4127619.7 4376340.5 3677452.9 2912160.1 5717236.1 4919758.9 4697161.5 2829811.3 5580493 2902639 4954923.5 3867357.5 3690502.7 635600.7 1098400.8 8588808 8704543.8 4457671.9 3662253.2 4239903.1 5599673.1 3290064.2 4035668 4747063.8 4530659.2 5892822.1 6913666.1 0 7078201.3 3981138.4 4799042.8 2165557.7 8134736.9 2913727.6 1604916.9 3631493.9 3628537.2 7071460.4 3694301.8 957915.8 5137416.6 2725274.6 8276759.2 3049449.6 2579698.8 3234705.5 4655346.4 4991616.2 6268263.4 2345877.5 3869687.6 0 2963521.3 0 3210077.1 3287545.7 5879527.5 4266143.1 4572506.7 3698156 2668888.1 5301549.1 3684987 3399165.9 9466182.9 7467891.9 6064244.7 2294911.1 3341662.5 3943077.7 10894976.2 3829248.1 6127581.6 227545.5 3990037.9 3493676.6 4705538.2 4988340.2 3499230.1 6220957.9 4717696.7 6719896.9 4792460.6 1858568.5 6294199.9 2686810.2 4629837.3 2016065.3 6483987.2 3246053.3 3905023.1 4626440.4 4688209.3 3542243.2 4711037.4 6596619.7 7231263.7 3238231.8 2983228.7 4741583.2 4521605.2 6644686.8 3753368.9 2124347.5 0 4430879.6 3452676.7 4249297.5 2892701.5 3804189.7 5080058.7 3983152.3 8078862.6 5532359.3 6823097 7841589.9 2855668.1 1927976.8 4569907.8 5916555.5 4319191.7 3751625.9 6142357.5 4359816.9 5969342.1 6148737 2240497.3 5281863.1 3970766.2 5538812.2 5557894 4531048.8 8107782.5 1823357.1 3190850.8 7476404.6 7036377.6 6416431.2 565092.9 2381100.4 5771686.6 5510561.7 2610801.5 6109318.6 4449951.1 4401576.2 2419058.2 6022674.1 1117043 3204394.1 0 3675409.7 3999597.6 3783376.1 6808766.8 6904588 6009447.6 3597047.4 3550602.5 3081776.4 3099692.1 7255221.9 2196348.8 445.0317_47.8 - - - - - 445.0317 47.8 4 445.0844_48.6 0 0 0 0 0 0 0 0 2004505.8 0 3767526.8 3730110.4 0 2000040.5 2536503.9 2019526.7 2078052 0 1249925.4 0 0 0 0 5129546.5 0 0 0 0 0 2816356.2 0 0 0 0 0 0 5925885.3 0 5456985.2 915832.8 1496409 2201353 816496.7 1720707.5 1256778.6 0 0 3401995.4 0 0 0 0 0 0 1951476.6 0 1036666.4 0 0 0 6270937.8 0 0 0 0 0 1416676.3 0 0 0 0 0 5001624.3 0 0 0 0 0 0 0 4314914 0 0 0 0 0 0 0 0 0 0 3593007.4 0 0 0 0 0 0 0 0 0 0 0 0 0 1417851.8 0 0 0 0 0 0 0 0 6344118 0 1618143.5 0 0 739242.1 0 0 0 0 0 0 0 0 4804067.7 0 1716451.6 2407763 0 0 0 2126883.1 0 0 0 0 1284860.8 0 0 0 2439690.9 0 0 0 0 0 0 0 1790714.6 0 0 1257154.8 0 0 0 0 2510201.5 1421987.5 0 0 0 0 0 0 0 0 0 1624474.8 0 0 0 5606665.6 0 0 0 0 0 0 0 2276410.3 993787.9 0 0 0 0 1259471.8 2491902.8 0 0 0 0 0 0 0 0 0 0 0 0 0 6630222 0 0 0 0 0 5505960.1 5498802.7 0 0 0 0 0 1856420.7 0 0 2532397.6 0 0 0 0 0 2381282.6 0 0 0 1803068.8 0 0 0 0 1209476.8 0 1922338.7 0 0 0 1491220.4 1870810 0 0 0 0 445.0844_48.6 C03502;C03946;C04074;C04720;C05654;C06887;C08538;C10553;C10729;C14963;C15555;C15563 Flavonol 3-O-D-galactoside;Flavonol 3-O-beta-D-glucoside;Flavonol 3-O-D-glucoside;Isoflavone 7-O-beta-D-glucoside;DIMBOA;24-Dihydroxy-7-methoxy-2H-14-benzoxazin-3(4H)-one;24-Dihydroxy-7-methoxy-14-benzoxazin-3-one;5-(2-Formylethyl)-46-dihydroxypicolinate;5-(beta-Formylethyl)-46-dihydroxypicolinate;Cefoxitin;Betalamic acid;4-Demethylpodophyllotoxin;alpha-Peltatin;2-4-(Acetyloxy)phenyl-5678-tetramethoxy-4H-1-benzopyran-4-one;Flavonol 3-O-D-glycoside;Flavonol 3-O-beta-D-glycoside;2-Amino-5-formylamino-6-(5-phospho-D-ribosylamino)pyrimidin-4(3H)-one M+2Na-H;M+2Na-H;M+2Na-H;2M+Na;2M+Na;M+NH4;2M+Na;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+ACN+Na Multiple NA;NA;NA;InChIKey=GDNZNIJPBQATCZ-UHFFFAOYNA-N;InChIKey=OJYGBLRPYBAHRT-UHFFFAOYNA-N;InChIKey=WZOZEZRFJCJXNZ-ZBFHGGJFSA-N;InChIKey=YQDKULBMDMPFLH-ORCRQEGFNA-N;NA;NA;NA;NA;NA 445.0844 48.6 4;4;4;4;4;4;4;4;4;4;4;4 445.113_48.5 0 0 0 0 3140531 3157253.1 1675722.5 2527171.7 5606697.4 277805.1 1165365.4 1905043.2 2976648.9 2912531.5 1324009.4 1156071.2 1404319.3 5611643.4 2610057.4 1009383.5 2880298 1935947.8 2427584 0 2064808.2 0 0 0 2010880.5 754860.2 2533304.3 1515665.7 0 792651.4 3981942.1 465881.5 0 524919.6 2461916.8 2972176.6 5002501.2 2827309.7 1700066.8 2954137.2 548197.7 0 0 0 0 0 0 0 1211079.5 0 1636496 0 822997.5 780507.1 0 1171307.8 2809848.3 3348936.9 996025.3 1304909.8 2528729.9 1280461.8 0 0 0 881698.8 3243495.3 3327623.2 3980110.2 703669.4 0 0 1148198.6 0 1032812.7 1505378.5 0 0 0 0 2317946.5 0 2095209.5 831746.6 4754034.2 574429.1 0 0 0 1397738.9 6354340.8 1023791.2 1004419.3 0 0 0 0 0 0 2734650.5 0 0 0 701246.5 0 299324.8 0 2635815.2 1505878 4418817.5 0 1551327.1 2718042.8 2631015.7 431308.8 1001112.9 1542468.9 2188225.7 2008620.4 0 3129307.9 2206373.9 0 974374.7 4297488.1 0 1445421.8 0 0 1657242.9 1660664.7 0 0 0 5086685.2 0 1463721.5 3160972.3 0 0 0 910563 0 0 0 0 737195.1 0 1320636.2 0 0 2346282.4 0 0 0 0 0 1950697 0 0 0 0 4537787 0 480380.1 0 0 2661054.2 0 0 0 4212981.2 0 0 1668145.2 0 2782673.6 915888.7 0 2378699.5 912939.2 0 2553374.8 0 0 868351.1 0 0 4443439.1 2308685.7 4228901.8 0 0 0 0 0 494924.7 1158661.6 2673237.7 0 0 1529825.9 0 0 0 809904.9 0 0 0 0 565482.9 677328.5 0 2216153.6 0 0 1241039.3 0 0 0 0 0 0 6432234.7 2088803.9 0 1493248.3 0 0 2008279.6 0 1360653.3 0 0 0 1567306.7 0 2791851 2191395.9 0 0 0 0 445.113_48.5 C06799 Granaticin M+H Unique NA 445.113 48.5 3 445.1938_48.8 0 0 0 0 0 2077048.5 2806475.8 386841.1 6205976.6 4178002.2 2379805.4 3601339.1 2993505.6 2049363.1 1595766.5 0 737598.1 3480528.8 5611121 3703563.4 3187384.8 4220568.7 274258.8 0 2452660.3 0 0 0 4125932 5521353 2677322.8 1129637.8 0 4018432.5 1128765.6 2952043.1 6476254.9 844602.9 7213653.9 3573980.2 0 4333741.6 4188815.4 439336.8 5106816.3 1614195.1 0 0 0 0 0 0 0 0 4912480.6 6119050.8 604248.1 1848125.3 318473.6 2717055.2 1676030 5364291.6 6107002.6 3788376.3 2803486.8 4472305.5 0 455775.2 2086766.4 2743689.5 2134036 1137762.6 2035328.3 2652652.3 0 0 3462299 0 2105229.6 2588836.2 5817550.3 1736372.4 605020.1 2142144.5 6439620.9 0 7168788.5 0 0 277638.9 0 0 0 1055283.2 0 1657232.8 382338.9 0 0 0 0 0 0 2337601.1 3598915.3 3031067 0 4972450.7 2897148.2 0 2260496.7 2195168.5 2972297.6 1744464.9 5495694.2 3212863.5 1891362.5 3299778.1 2391151.8 1606411.9 30936.6 4432536.4 0 0 4502881.3 5683134.9 0 0 5517842.9 519251.2 1371152 3384648.7 0 5858773.5 0 0 0 0 675839.6 0 143589.8 5873892.8 7947159.7 0 0 4136230.9 0 0 0 0 0 0 3275526.8 0 7719212.8 0 0 0 0 962912.5 4005298.3 0 0 0 0 1510096.8 0 0 0 0 0 0 8515375.4 0 0 2632708.3 0 0 3727526 0 0 1374814.2 0 2671092.6 4022420 0 5014028 0 2483822.1 1798826.3 956911.5 1442799.6 5795801.4 2544902.9 6609212.9 0 0 0 0 0 0 0 4824579.8 0 1101279 4798449.4 0 65636.7 0 0 0 0 0 0 0 3603753.8 5030546.2 4548377.4 0 0 2844115.3 0 0 0 0 208997.6 1884527.6 0 1370168.8 0 5247776.6 0 0 3592728.5 0 3480575.6 0 1107274 0 0 0 480133.1 1908669.2 0 0 0 0 445.1938_48.8 C02010;C02202;C07743;C09138;C09583;C11870;C14614;C20036 Blasticidin S;Z-Phe-Phe-CHN2;Moricizine;Nagilactone C;Vernolide;Gibberellin A8-catabolite;6-(Pentylthio)purine;6-Amylmercaptopurine;Marinobufagenin;Marinobufagin M+Na;M+2Na-H;M+NH4;M+2ACN+H;M+2ACN+H;M+2ACN+H;2M+H;M+2Na-H Multiple InChIKey=CXNPLSGKWMLZPZ-RVGWYLLONA-N;NA;InChIKey=FUBVWMNBEHXPSU-UHFFFAOYSA-N;NA;NA;NA;NA;NA 445.1938 48.8 4;4;4;4;4;4;4;4 445.3303_26.2 0 0 0 0 885807.7 5330420.3 6825567.6 3381391.6 6079386.6 6883508.5 4975186.4 4031398 1289427.6 1121546.6 4381904.9 3731887.3 0 2898791.3 4629959.5 3977534.4 4694601.1 8209968.5 4719337.4 0 1581089.8 0 0 0 9161454.4 0 2198361.5 2989628.9 2709520.2 3731021.4 0 0 0 2971464.7 2152502.5 1579806.5 4027250.2 5250193.2 7468075.1 1366004 3894846.7 5634160.3 4336045 2665465.1 0 0 0 0 0 0 2726708 3707849.9 2271567.2 3095156.4 2296783.4 4797406.7 1436292.6 0 3955275.7 2491304.7 2300658 5858763 10982089.3 3338867.4 3956565.7 2833866.8 2502778.3 2634163.2 3938820.8 0 0 0 0 5763876.6 5258134.4 4493912.6 0 3737050.2 1721684.8 2710413.6 6309727.6 9490088.3 6202980.5 1991429 4579838.3 1763772.3 1973271 0 4010351.3 0 4491369.4 5252660.8 5373789 0 0 0 0 0 0 4697028 7540636 4530708 3699563.3 2238681.8 4933179.8 6720566.3 1073107.6 5195009.8 1839839.7 1785527.2 0 1679419.7 0 0 1639596.1 9115744.1 844421.5 0 4946333.1 0 0 3671089.2 0 2319182.7 4388548.5 4996119.2 0 7446044 3435640.4 5383694.2 1953150.7 4471085 2555013.3 0 5108708.2 3053693.1 4090547.2 3521296.3 1047289 0 5399843.4 4452209.4 0 0 0 0 0 0 9268048.6 0 5279987.3 1929986.8 2789614.5 2599998.2 3780399.7 3559885.4 4153943.9 4095523.3 0 6468182.1 0 7835216.4 5974431.4 3332710.1 0 0 3004236.6 2477759.2 3880639.5 0 0 0 0 1972106 3202848.3 2648060.9 4378040.1 5506213.1 1656012.6 2292131.8 3409761.5 2645663.7 3608216.4 0 0 3426422.1 2713832.5 1835623.6 10818218.3 3011084.3 5780663.8 0 0 0 0 0 0 0 3965742.9 8300650.5 4063188.5 4177082.2 3764092.6 2256150.6 6107109.7 0 2219905.6 4315408.2 6090550.3 2673066.8 5158703.6 2245336.6 10666325 2595325 2071159 5085282.7 7790742.1 3323227.8 0 0 8358728.5 3089630 0 3722518.7 0 0 2954959.8 0 0 2017208.3 0 2442357.8 3160382.5 2472285.6 0 2881445.4 2210765 4364346.9 4118309.9 0 0 0 0 445.3303_26.2 C09715;C16977;C16983 Rishitin;Isokobusone;Kobusone 2M+H;2M+H;2M+H Multiple InChIKey=XSCYYIVXGBKTOC-UHFFFAOYNA-N;NA;NA 445.3303 26.2 2;2;2 445.3677_26.3 9270085.6 14169438.6 14504105.4 14597034.5 8430257.2 8820751.9 9189872.7 8675720.7 12034519.1 8760113.3 145853680.3 8891919.3 7459311.3 8722235.8 10261021.5 8196688.8 8901865.5 8269615.4 31118249.3 10738655.8 9807640.2 10880918.4 8770601.8 30288140.7 11888752.3 15915301.2 18083314.8 127131328.9 9712825.9 121736159.1 9588611.8 9129718.3 58936688.5 11213369 15269160 42186004.5 38602829.5 10636959.6 10881366.5 10000297.2 11681863.4 11893576.7 16195498.9 12070271.7 11974951.7 11344442.3 11128194.7 11974986.4 15703967.6 15619387.9 24766552.1 42465895.8 17464287.1 16243958.2 1984939.3 4973911.6 817661.2 2133185.6 32930 1850813.4 3393961.4 46055289.5 5685842.9 1360733.5 2997961.1 30505675.8 3821171.7 10795808.4 5351181.7 8894830.6 67074658.6 47958867.8 3573482.8 9747637.1 29862934.4 30569870.6 4018701.3 4501479.2 8712960.5 12149824.1 82793495.9 6242348.1 24580962.1 9644333.9 11081487.2 7640214.3 11841964.4 7166631.4 8832602 59328843.9 14722758 63198185.9 85507994.5 9972666.2 6474323.8 22150154.9 29984809.1 23029988 24138699.4 45122598.9 18369388.9 13424224.3 14725834.3 8461644.5 9193545.7 9140182.5 11814314.1 7327082.4 9172209.1 14785602.6 9131660.4 9323893.4 10742719.7 10490307.7 84936727.4 7612238.7 48665804 105729885.1 11726911.2 10433306.9 8389912.7 185848531 11992525.9 12265788.1 25019627.4 15271215 19915430.1 14019543.4 48823468.5 12190045.2 13047494.4 39061507.8 25890386.6 14650205.1 14890519.6 21216312.8 12390769.4 4158946.1 10840966.2 15202145.6 15806191.2 13993520.4 10682913.5 15439909.2 25072674.9 19885478.2 18133313.3 19819599.2 32071639.7 23418273.2 44449636.7 11854153.5 26621651.1 23723163.2 4586808.7 0 678933.5 3208484.9 115538191.5 7143250.8 0 140147.3 39311607.3 5253427.2 54973842.7 28847545.6 2911526.2 8672830.2 145027854.2 5185283.1 10107298.6 5212585.2 1887808.9 13848693.8 22000795.8 38920989.3 60044116.8 9580550.1 7292648.3 10214429.4 33642031.4 13601896.4 4502188.3 10340996.1 22190339.2 2683210.7 21357168 12330794 7595008.4 5237685.8 5442278 3609228.2 9026238.1 7523521.3 12881914.2 16296475.6 37602387.4 48581410.9 34021609.4 26946256.1 12715671.9 14790626.7 4411374.7 9994821.3 5657666.3 6388674.9 6645045.5 11833217.3 5447415 66727515.9 14399370.3 12771523.7 9171421.3 7884178.1 11020252.8 8192439.1 9080701.9 11104146.5 10988836.7 9969637.9 11935225.6 8664628.3 14095094.6 14653930.4 16855676.8 7064772.9 103380059.6 10451889.8 16834329.5 14475468.7 9528645.8 148450421.5 18057140.4 22152844.4 0 15537750.7 8668824.6 23847235.1 103162122.7 33487797.2 12114565.5 12160643.5 10173454.1 16688000.1 14472557.5 26889441.2 16709169.5 445.3677_26.3 C04840;C08631 3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate;Messagenin M+H;M+H Multiple InChIKey=UQFZKTIHSICSPG-UACSBYDTSA-N;NA 445.3677 26.3 2;2 445.8389_53.1 1662946.5 1468022.4 0 0 2510936.2 1906055.7 2210931.6 2508828.8 973086.9 2618942.9 754355 2022692.4 2148714.4 0 3915637.2 1340077.5 3250903.2 1716681.6 643654.9 1445209.9 3051297.1 1596550.7 815126.5 1603304.9 2438703.5 0 0 2708379.5 1260727.6 1443746.8 7547521.4 3859333.1 2640475.5 1110273 2152297.9 1781159.1 4178637.1 2402581.8 1976020.9 642721.6 4363370.9 1313182.9 2184374 987507.9 2058976.6 3017621.3 3436796.7 2489633.6 1078900.8 0 1383410.6 1432023.6 4126151.6 0 789067.3 1346888 1502052 839817.3 3325413.1 1099007.4 3210412.3 1756720.5 1779505.9 5308751.6 3347774.7 1479391.3 776560 1395009.7 2822010.6 3327940.3 2920097.3 3907895.2 950170.7 0 0 0 2837935.5 1586109.5 4098099.3 2124826.5 542304.5 1174254.6 1509996.2 558157.4 2131034.2 2961455.1 1113687.8 2707140.3 4710337.6 2463058.6 2521869.8 739305.1 1333340.8 1415543.4 1478764.4 1681993.8 2358097.2 3737090.6 0 999738.1 966568.7 0 0 2038515.8 0 856969.3 1314923.1 2290624.7 1967319.9 3878592.9 1622453.4 1042342.9 2075724.1 2916507.9 2707096.5 0 5066042.7 3483870.4 4029723.5 2181139.1 1607132.6 4383849.2 2120841.5 0 2526373.8 2727071.3 0 1511898.3 3308437.8 3181074.4 2223846.8 4250693.3 2760683.5 1513820.4 1607308.3 233322.3 5371520.5 0 881850.7 2948866.3 2638845.8 1333846 4178122.8 857594.3 690985.1 2867753.5 0 1011032.2 1347299.4 2442952.2 2044845.1 0 1797533.2 1806111.9 5458854.6 1590893.8 1349910.6 1368008.1 823812.4 722841.2 1270054.9 3131727.2 806509.5 2645320.5 5408860.1 0 879197.4 2333281.2 4252737 1551783.4 1827353.1 1074445.3 1859473.2 0 2170261.5 140600.1 2199854.5 1608185.9 1926981 2270464.1 4696669.1 2613772.3 1590870.5 1877517.6 2939616.5 1154279.1 2254743.6 764076.5 2516886.4 1732034.2 0 2282716.4 2716662.1 3079799.6 1989984.1 3008929 0 1498106.8 3006386.5 1279853.6 468288.2 3290562.6 2300108.8 4000055.3 4204371.9 3334964.6 2317693.4 2377734.6 1889154.5 5300028.1 1317348.2 2085200.1 2277975.7 2569630.5 1937470.3 2324703.9 1483420.1 2501072.8 1370391.7 1025343.6 1693664.4 2275141.4 571927.4 0 3735597.7 1320222.5 545993.5 3295225.9 1792960.1 5276563.4 1016645.9 3059653.9 1349382.7 1470469.8 0 1573641.3 1985597.2 1074534.1 4542706.4 2466796.7 1300086.3 2485855.7 1484282 295493.6 0 1125479.4 1921605.3 445.8389_53.1 - - - - - 445.8389 53.1 4 445.9636_18.5 0 0 0 0 0 0 0 0 0 0 0 0 0 22376.8 0 0 0 453072.9 0 21816.7 2695.6 0 7307.6 3490.4 0 871113.7 0 0 0 679594.7 0 648578.5 0 452566.4 18940.6 24702.4 0 68340.4 15601 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 77971.7 0 0 0 0 0 0 0 0 0 0 87360.5 98467.6 0 0 0 0 0 0 0 0 0 0 0 0 66247.5 0 0 0 0 0 0 107571 0 75261.1 93577.3 0 0 0 64195.1 85262.4 67424.4 70492.3 0 0 0 1186084 0 83200.5 0 0 0 94651.9 0 0 0 179288.2 0 0 65082.3 117041.2 1132440.8 125921.6 98752.7 72719.5 120373 138212.6 0 96349.4 28757.3 99718 74918.7 0 0 102854 0 0 0 0 0 0 0 0 0 69384.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 81055.5 0 0 0 0 868608.1 0 0 108809.9 0 0 0 313390.5 69438.4 90028.4 32697 102359.7 67667.3 57848.8 833168.2 90680 0 0 74375.5 82033.2 0 0 0 0 0 113633.3 110780.6 99749 0 76081.8 121815.9 111958.8 0 76615.9 90885.5 0 93011.6 99353.8 99007.7 64537.1 94244.4 72182.6 82541 65273.2 110775.9 0 1544902.1 119684.2 445.9636_18.5 - - - - - 445.9636 18.5 4 445.9746_61.8 3291016.8 9843141.7 1309586.1 988025 0 0 0 0 0 1627285.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1385521.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1438765.4 1170861.6 12808146.6 13084371 1964394.9 1892380.1 0 0 0 62856.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2127600.6 2397353.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 932435 0 0 0 0 1660656.7 1495117.1 11114758.9 11655362.3 1917943.9 2163634.9 0 0 0 0 562794.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1697269.3 0 0 0 0 0 0 0 0 2341338.6 309232.1 0 0 0 0 0 0 0 0 0 0 0 1547768.3 1962907.9 2812625.3 13687517.8 13334501.7 1413256.7 911980.6 0 0 0 0 0 0 0 0 0 1871102.6 0 0 0 1239253 0 477208.1 0 0 0 0 0 2929637.2 1130769.2 0 0 0 0 1428312.3 0 0 0 0 549737.6 0 0 2234368 0 0 0 0 2356881.9 1828591.2 0 0 2195903.8 3154955.9 12207275.6 11619131.8 1467981.7 1249266.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2270614.9 1441826.4 0 0 0 0 0 0 0 2953619.7 0 0 0 0 0 0 0 0 0 0 0 1103788.6 1070617.3 10518865.1 0 445.9746_61.8 C13072 Sodium picosulfate M+H-2H2O Unique NA 445.9746 61.8 4 446.0904_60.1 3061655.9 1035573.3 0 1560070.2 4768318.9 0 2184445 1282579.1 1322258.6 0 3885956.8 2957790.4 1183135.5 2521953.1 4579761.8 3624946.5 4519112.1 5453592.1 2314957.8 1768990.9 0 4086826.1 1167561.5 4234724.2 3230307.5 1326303.3 0 0 0 4220536.2 3691171.7 1767564.5 2054284.6 1429356.9 6701672.6 2279374 6589010.3 0 2959780.9 1884607.7 4099462.7 3724526.3 0 1561561.2 1539906.3 3158370.4 2240219.2 2968112.1 0 0 1256173 0 0 0 2595721.4 2516051.8 1919011.5 0 1973486.9 5193843.5 1290221.2 4070093.9 2579724.1 1548945.6 3806754.9 5136221.3 2706179.1 2585205.9 2829899.8 3901540.2 2776694.9 1540434.5 2714374.3 0 0 0 2326591.2 3902582.8 6550874.4 3039257.4 2381545.6 2995447.4 0 3839545.3 2684758.3 2284804.7 1218419 2286530.4 2406340.6 1532849 2697898.3 3020790 1828978.6 2100306.4 7702646.2 1423265.9 1264140.8 1336919.8 0 0 0 0 167892 2249676.8 3102259.5 5090475.7 3836977.9 7458936.8 2358571.9 4524403.8 4338084.9 3428267 1894649.8 4482155.2 589269.8 1289240 1698480.9 1227936.3 0 2113849 2512885.5 1919388.2 2935697.4 0 3574681 2638223.7 6059570.5 2330030 2347538.7 2623567.2 2667736.9 2377339.5 3034026.8 4577807.4 2367241.8 1915449.2 1496066.7 0 2187501.6 3006194.2 2067518.3 2569450.3 2718022.4 2946221.2 1135056 2558458.7 0 0 0 3141184.8 0 0 1904123 567140.7 6949714.5 7034630.5 3743679.4 4256520.6 1566148.4 1278367.1 4091592 4604813.3 2099570.4 1411209.9 4789360.2 2376968.5 2563527.7 1781101.1 0 1809749.1 2479731.7 1220399.5 3603560.6 0 0 2280675.3 3954459.6 2869605.7 3796728.9 0 4508968.4 2219706.4 5328513.6 1090553.6 1587816.3 2490266.6 0 3242206.9 2803756 0 2779671.8 1842979 0 3781027.4 1666453.5 2089530.3 0 0 4189935.5 2052061.5 0 0 1659938 4595232.2 4860747 2900623.4 2155942.2 5049741.3 4845027.6 0 2573088 2795426.9 0 2041239.3 2283556.5 2520341.6 3211085.3 2755110.6 2665645.9 2015922.6 1395964.9 3926084 0 0 3025561.5 0 3295732.3 0 2700143.6 498050 1770762.1 0 3400532.4 0 0 1985223.6 1084070.8 6471388.1 0 0 2163367.2 7017492.1 2826554.9 1056517.4 0 1461082.4 2928843.2 446.0904_60.1 - - - - - 446.0904 60.1 4 446.1093_69.4 2820685.8 4809018 2243704.1 2417875.6 0 5875225.8 3211180.3 3302872.9 2613461.7 2543324.7 3938558 1441983.5 589909.8 2564604.4 5798510.7 1153061.8 1906379.1 2135327 5046737.1 4453976.7 3158896.3 4067079.3 2673048.9 1105350.8 4250702.6 2764432.7 1940957.7 3246034.4 8078407.9 4836276 2561357.9 4532721.5 2470498.2 1351604.7 2326423.9 2294816.3 2008896.8 4093396.9 4511378.2 753840.1 0 1769055.5 8009108.9 3290845.2 1821342.1 5572517.9 2135233.6 3656340.8 2414120.2 1926324.4 2970335.9 2914480.1 2867281.8 3100916.6 1395006.7 3026529.6 5004658.7 7230775.3 3416220 4030244.2 5606378 7348526.3 3651524.8 780473.1 5566715.5 3550885.9 2737222.5 2028933 4297792.3 2712164.9 5385999.6 2251523.9 6085364.7 7773846.2 2707904 2242947.3 1675609.8 6468532.1 2818223.5 4292993.6 1532219.3 4017655 2704268.7 1541998.9 2689593 2874797.5 2932937.7 1209737.9 3961195.4 976785.5 3036529.6 1138473.4 2976630.2 4137393.4 2540439.2 2157294.1 1704545.8 1932569.4 1542603.9 3249391.5 3999715.8 2086225.1 2207657.5 1701993.9 5222999.2 2863238 4588876.2 2477663.3 1765785.6 7875583.7 3291237.8 2992145.1 4917614.9 3277037 4040738.7 2088812.2 1310824.6 3162022.4 1871551.8 4405228.7 1755518.3 2954022.5 3863921.1 1404638.9 2928817.4 941954.3 3764161.7 3793677.8 1697875.5 4575826.4 2101046.4 2072608.6 4569594.5 3949672.2 2218769.6 326581.4 3297025.8 0 5861664.1 841662.2 1136808.7 3183779.8 2775533.3 2028445.7 1391371.5 3988785.3 4171608.5 3750093.3 7585532.6 3308693.4 2931616.8 0 3351147.7 1475711.7 2927429.3 0 4052760.6 0 0 2385786.8 3093354.6 6914118 0 2710557.9 1800748.4 1300498.9 3140448.4 4469530.7 7810442.9 6393923.4 2687123 3306921.3 2107727.5 3432678.3 0 1347017.5 2764282.5 2424296.3 2880514.6 3752037.5 9310783.9 1334428.7 5126893 2340263 3501439 3778947.4 1703926.1 1670169.9 1564431.2 2471450.9 2450457.4 3286351.4 2378338.3 4888198.1 2372941.4 2168047.3 3570960.4 1666514.2 3605206.9 3751635.6 1977507.9 1830160.6 3939040.8 3651150.5 3050601.6 3668268.1 3221392.4 10223422.1 3486850 0 2584673.6 2381568.6 4687857.7 5283887.7 3380699.6 3678413.5 5022078.4 3176471.7 3189371.8 3579111.1 2533257.1 4247915.2 3598732.3 2702793.9 4165256.6 4696849.9 2649243.1 2323082.7 5074402.3 2374319.5 3646904.3 2081264.9 2982104 4499958.4 0 2577765.8 1876793.5 2072864.3 820076.9 7344357 2243245.8 3863447.4 667773.8 1385967.9 748830.1 1927273 1061133 446.1093_69.4 C07928;C19761 Chlorphenesin;1-O-(2-Acetamido-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol 3-phosphate 2M+ACN+H;M+H-H2O Multiple InChIKey=MXOAEAUPQDYUQM-UHFFFAOYSA-N;NA 446.1093 69.4 4;4 446.3256_25.5 554891.6 939839.3 2427222.6 3779380.6 486473.2 3389974.8 1924010.3 348235.9 2246307.3 3855501.1 2652397.1 3076410.1 2032511.6 0 2636001.1 822417 973124.3 2639921 2787917.6 3051126.3 1254447.5 3831163 310957.1 0 601096.9 0 0 0 2529243.5 0 555672.7 1345722 972219.4 1141967.9 1191495.3 4240121.3 1780099.2 94278.2 2290249.1 1980720.6 1125380.3 782114.7 879650.6 1019209.2 3489210.3 2093666.9 1414267 895627.2 501866.8 0 438430.2 210594.9 0 0 3849870.2 378606.4 154867.2 568078 0 878555.5 0 1817555.8 0 2921694 0 1931051.5 2216974.7 2129554.4 0 2075281.8 2189812.1 2072323.4 2096812.5 0 0 0 846032 0 2277576.2 1893919.7 0 1323764.4 1336997.1 427626.5 2515957.6 1835179 2780017.2 1255299.2 2411136.7 877627.7 0 968741.8 2214359.1 2503778.8 551117.6 2580664.3 845191.7 0 0 818912.7 521823.5 0 0 2190681.4 1955309.7 1807263.6 1172646 4299315.5 447233.8 1736076.3 1499090.6 1316476.1 2396624.2 1099384.3 664999.8 840871 4903735.3 0 2877003.2 1604668 724243 0 2337546.2 0 1218313.4 2271546.8 3108615.7 825832.7 0 1302267.5 0 1231772 3290059.1 3046187.2 697110.7 0 796878.7 0 1194607.7 1027402.6 2127799.4 1122033.9 371863 239051.4 2845891.9 1294004.5 0 0 0 579962.6 0 0 2216914.8 0 3327411.8 626214.3 1330355.8 1607676.4 1260809.7 2115756.9 2110065.8 1281453 0 856973.2 3878760.2 2334582.8 759358.7 1039681.6 0 700185 694927.3 1503571 2565069 0 0 523444.4 0 0 3735185.9 2434081.9 0 1366129 536586.6 1063726 682042.6 0 3987379.7 2056857.3 1843476.5 1529540.5 1016330.1 840400.1 5231428.6 3319221.1 3465964 1030152 0 0 0 612190.8 0 0 1169696.7 0 1694970.5 1371210.4 1303325.1 0 3887867.4 0 0 1339127.2 4420341.2 1023111.7 0 0 6008048.6 1445791 2053992 2556141.8 805007.8 2040214.6 0 0 0 1995171.5 2375584.1 1210880.5 1139128.6 1095464.4 2435704.5 0 2415896.5 798945.8 0 898796.2 3094969.8 2064492 0 0 802005.8 946709 1388204.1 0 0 0 741338.6 446.3256_25.5 C08148;C19900 Hydroxyprogesterone caproate;Primolut depot;17alpha-Caproyloxypregn-4-ene-320-dione;12-epi-Scalaradial M+NH4;M+NH4 Multiple NA;NA 446.3256 25.5 4;4 446.3707_26 1897520.2 17357492.7 0 0 1859995.8 0 0 2175617.9 3088942.4 10861322.8 47738713.8 0 0 0 2785254 0 0 1678378.8 9063620.1 2070828.5 0 2547687.5 2056002.3 8109134.5 2113492.4 0 15606767.6 41969339.2 3121523.2 39519741.6 2123659.4 1778814 17622110.5 2270972.4 3228026.7 12010192.9 11022337.7 2206726.6 2715181.5 1724002.4 2183234.3 2315676.6 4358559.1 2430535.5 2421329.4 2690769.1 2810008.1 2029348.5 0 0 6827225.1 7473574.9 0 1585268.1 15272771 1692585.3 0 0 0 3100582.4 374741 8357296.4 738871 0 1037802.4 4673377.9 0 0 545301.7 1460650.4 15503299.7 10434349.4 0 1626595.8 56211720.7 4932712.4 767899.3 0 880922.1 1457002.4 16724769 3900927.2 5348870.3 5136653 1936486.4 2164892.4 1450577.6 2299741 6637914.2 12000730.3 2172378 14007254.8 16610526.7 2229761.4 431724.5 5048549.8 6583195.6 33442183.9 0 9990872.3 5527269.5 0 15140120.2 1617745.1 1599051.9 1323827.6 3192212 12582086.7 1847400.3 4155769.5 1001288.4 1784302.8 1881741.3 2153135.9 29393266.4 1703150.5 17110641.6 36626241.6 2407690 2850191.6 1607937.3 66753022.7 2236016.7 14222015 7498059.5 4005558.3 5503829.3 3262745.2 16377055.5 2330891 3348849 11348516.7 7476517.9 4458801.1 3625068.6 5673031.6 2950295.9 0 2904708.7 3621499.3 4428757.7 3248253.6 2166538.5 4720652.2 7839100.9 5400156.1 22190079.4 9422501.7 9859858.2 6409850.1 0 37167682.9 8148899.4 8333886.8 2992922.6 0 485147.6 1551646.6 35845787.4 2214802.3 0 950421.7 12787378.6 2447513 17232164.9 9307347.4 1939489.6 2548858.2 46047655.1 1117995.4 2177677.5 1444296 330526.7 0 0 13889855.6 20017181.2 1052411.8 3077781.8 3215576.1 9734997.8 2360343.6 0 3731788 7427617.3 0 5866568.3 3116060.8 1813790.9 1037809.8 0 1217049.1 627424.6 5305647.3 3943220.5 5569595.9 28543524.1 8600271.7 9196785.2 7260998 0 0 0 2307568.8 2075324.7 2441129.7 1195758.3 2355993.5 1329709.3 18728458.8 2611516.8 3422376.2 1773919.9 1918686.1 1323277.5 3451241.2 2487733.2 2641330.2 2583591.1 2048033.4 3036162.7 2416573.9 0 43711359.4 4696796.2 2030241.4 27338009.3 3184932.6 4213926.4 3034331.2 0 39467584.7 3904783.3 5663493.4 0 3283429.6 2548256.6 7174214.6 27198613.6 8000551 2107302.9 2418114.9 1540973.5 38456527.7 0 6334947.4 3933554.3 446.3707_26 C04840;C08631 3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate;Messagenin M_[+2];M_[+2] Multiple InChIKey=UQFZKTIHSICSPG-UACSBYDTSA-N;NA 446.3707 26 2;2 446.384_26.1 2034468.4 749493.3 0 0 2942702.4 3055204 1296891.3 1591439.8 2948228.8 3184760.8 0 2885933.3 2812424.5 3206989.9 2343526.2 3090092.3 2900325.3 3175928.1 3122705 2466681.3 2533351.7 3552675.8 2260669.9 2986657.7 2900434.5 0 0 0 3625782.9 0 3043094.5 2354908.7 0 2320528.9 3127764.1 0 2675488 2807357.5 2336033.7 2920716.4 1774036.3 2833963.8 3446815.7 2314051.4 3013530 3219442.4 3092298.6 2304804.5 0 0 0 0 0 0 2206315.4 2323393 3865992.9 3334136.6 3727443.4 2358056.8 2540305 3495370.1 2876040.1 2955772.8 3542933.1 2792699.5 1909502.5 2883494.5 2742311.2 3485009.7 0 3219093.3 2819277.9 2351771 0 0 2332172.9 2387089.5 2059742.5 3314995.4 0 2647116.6 3069901 1980830.7 2597794.8 1625747.6 1743053.3 2591269.7 2692315.2 2066997.4 2802128.4 3261236.3 3118618.1 3169659.3 2136706.4 1324377.5 3513340.9 0 0 0 0 0 0 2161162.2 3089197.6 2446187.6 2168425.2 3028324.8 2150814.9 1328830.4 3590120.4 1289802.4 2196409.6 2840107.5 0 2355409.6 0 0 2689500.3 2511773.2 2781074.1 0 2769271.8 0 0 2186510.6 0 2641757.7 0 2352706.5 2814385.1 0 0 0 3644576.3 3617682.9 3126143.8 0 1496743.2 2472541.7 2586718.2 3374844.3 1856227.8 0 2626074.6 2324908 0 0 0 0 0 0 2606554.1 2747493.2 3698639.3 3471104.9 3793710.3 2549338.1 2491109.9 2969213.2 1888637.9 2728434.5 0 3620136.9 3443389 2361826 2080280.7 2103754.7 0 2729427.3 2697808.8 2487665.1 3192200.9 0 0 0 0 2714878.8 3937304.7 3227550.1 0 1122598.2 2512838.4 0 2481548.9 2779437.3 3609596.6 2751976.9 2430075 2766944.6 2381803.2 2807698.8 1980007.8 3260339.1 3320060.5 2856857.1 0 0 0 0 0 0 2553837.2 1883198.5 1612347.6 1975431.6 1726892.3 3321665.5 2620917.4 0 2004668.8 2318114.6 2057881.3 2710546.6 2293803.9 2720908.9 2775036.2 3213632.3 3346563.9 2377990.5 2813176.8 0 0 0 0 1488572 0 2524224.4 2972937.8 2621760.2 4290092.2 0 2718910.9 3140175.5 0 1800528.9 2765441.9 0 0 2938477.1 2940316.7 3360609.4 2464834.9 0 0 0 2049481.3 446.384_26.1 C10611 Pithecolobine M+ACN+Na Unique NA 446.384 26.1 4 446.6689_56.2 12148221.4 64776840.6 51505551.2 55044898.4 24637639.4 30781031.7 27955226.4 28652550.7 32694287.3 30311207.8 27005596.4 23826713 24979005.4 26945755.6 25956406.9 26407003.1 28635572.5 33847653.1 29594156.1 28425968.4 26029318 26699319.3 32130877.2 29317637.9 31806134.1 57604498.3 55941363.6 40979427 33596543 32263953.3 29967538.1 34303598.8 32756051.6 23853118.2 37662946.5 25924165.2 26091144.5 29183574.5 23087358.9 27642239 20415817.9 32184837.2 29101696.7 26589650.5 23440115.5 25483052.4 22945631.4 27718589.2 50946687.1 51374646.6 59237820.6 70332809 56459586.7 57395436.1 26867207.8 30070244.5 26418667 29619092.7 30507589.7 25067017.2 32686371.1 25808114.4 29342031.3 23233200.6 25037206.2 28180822.6 33803713.4 26813645.5 26186670.3 25371078.9 29225551.8 37175838.8 24629119.1 25563241.7 54619199.3 53574328.5 25363062.5 22871746.9 25711600.8 26894394.7 26693873.8 27467052.7 32010836.1 27926162.8 23361137.7 29090032.1 26008526.1 22997418.3 26656168.4 38297253.3 29435844.8 25510542.1 42104009.9 29755562.8 27422684.7 24145860 30676904.9 47062175.2 47750946.6 58265420 59273660.1 49516114.4 51037331.6 27586233.5 26105543.4 24977846.5 27853016.7 28181079.1 31443950.2 27105922.4 27765334.7 24830308.3 28957629.6 28807394.2 32481553.9 27927612.9 26024455.5 26119749.9 29988150.4 28895794.2 25953101 29699871.2 26595865.6 48626196 26679375.6 25839850.1 67698779 24536563.4 24261123.8 24966702.5 29476191.1 29961281 31929662.3 29323652.3 30812966.3 28415768.7 26077302.3 0 29044611 24387428.5 23098788.6 23907536.4 27493848.7 25904309.9 30468934 29151307.4 56601676.4 57616172.3 63998246.5 66965191 70152073.9 39471414.2 34823040.9 27777166.7 31469323.1 26850332 28853471.4 22353606.1 32056658.5 33309765.6 33434776 31654532.7 31065439.9 30430318.2 33178014.9 38631937.5 28801002.1 29219252.4 29866804.2 27308562.1 23482471.7 24851173.6 26195538.3 49034180.1 43142730.8 22789848.6 21431054.4 22866203 26917143.5 26389869.6 28787254.8 27546043.3 24617480.7 26011763.3 27285799.1 27279293.7 27237234 28277479.6 21551100.9 27931871.4 26326363.1 26281261.7 26036967.6 25922703.5 28134352.4 28088727.1 59756869.9 59036441.7 52358559 62996479.5 50849618.3 54675978.7 27704168.7 34629384.3 24209713.3 21522231 29029283.3 25744085.8 27723092.2 23160097.7 27877789.9 26551869.8 46190448.3 24737938.9 27823219.3 25914874.4 26277147.9 25137653.3 26512952.9 26261442.9 28771062.6 30316848.1 56493293 49230004.1 21464509.2 26598023.8 32307198.7 23237303.5 25372810.3 22761487.5 26347919.4 41668427.5 23023716.3 26112672.9 0 24204677.7 27289375.1 26593809.6 27724300.6 30540510 26891959.7 35356885.6 21974607.1 49359173.8 50574512.4 53619978.2 26117952.8 446.6689_56.2 C15527 Precorrin 1 M+ACN+2H Unique NA 446.6689 56.2 4 446.7166_55.9 4545063.7 0 0 0 0 6121537 0 0 0 0 0 5457457.4 0 0 0 0 4884498.3 0 0 0 5967835 5903303.6 0 0 0 0 0 5226424.9 0 7740564.7 0 0 0 3641568.6 0 0 6725435.8 0 5930641.9 0 0 0 0 0 0 0 0 0 2907765.7 0 0 0 0 0 0 0 0 0 0 0 0 7009822.5 4989084.1 5242661 5646873.9 4313371.3 0 0 6775448 5577652.9 0 0 4038606.9 0 0 0 0 7152216 0 0 0 0 6341810.2 0 6059469.3 0 0 5174873.4 4143738.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7072945.5 6934408.4 0 0 0 0 4975695.5 4156679.3 4280192.6 0 0 0 0 5311988.2 0 0 0 4836517.9 0 6446769.1 0 6010380.2 5682802.8 0 5897692 0 0 0 0 0 0 0 0 0 0 0 4623611.1 5405901.4 4237377.7 0 0 0 0 0 0 0 0 0 0 0 0 0 6551790.6 0 6362579.7 0 0 0 0 0 0 0 0 5296472.2 0 0 0 6187496.4 3308731 4903081 4482543.6 0 4452294.9 5841793.9 5937321 0 5812992.9 0 0 0 0 5453734 0 0 0 5282103.5 0 0 0 0 5837297.1 4993335.7 0 0 0 0 0 0 0 0 0 4511464.8 5782397.6 5317443 0 0 0 0 5936681.3 0 5681930.5 0 5512912.9 0 0 5382863 0 0 0 0 0 5272528 0 0 5699999.1 0 5339880.3 0 4949139.9 5282656.9 0 0 5136216.4 0 0 0 0 11901030.7 0 5237571.9 0 0 0 0 446.7166_55.9 - - - - - 446.7166 55.9 4 446.8304_57.5 936783.5 951270.4 700872.1 0 2058134.1 4732201.6 2165124.1 4646427.1 3690253.3 3428388.2 1341396.2 2404356.3 2648827.5 5927089.4 1655334.9 2553636.5 2558119.4 3406870 2785775.8 4903374.3 2928215.9 2630607.9 3116197.4 1350392.7 2403425.9 0 0 2359638.5 4313951.9 1475472.3 2767255.6 4592010.3 2670361.2 3040115.7 1624921.5 3081283.1 3044247.6 2381980 3290625.7 2969469.3 1948789.6 2595040.5 2663039.6 3491047.3 4073563.4 1665620 2049810.9 1508954.2 0 0 0 772250.4 2894897.6 0 4477115.4 4039103.3 856597.5 2431013.4 3362557.3 3455163.3 3649790.4 4468359.6 2278471.1 2436966.3 3382864.2 2295798.6 1282548.3 1661438.7 5138389.8 3930314.3 2756682.4 1437272.6 2835481.5 1183401.3 727950.9 0 2363021.4 3248761.5 2558918.3 1789862.5 2405462.7 1922608.6 5129828.8 3337138.9 2558451.9 1278610.3 2311468.8 2905493.8 3146092.5 2462889.7 3505115.1 2555142.3 0 1419032.8 2904197.3 2468932.2 2318621.3 0 4823354.9 0 794287.3 541890.4 1050699.2 2701800.3 2868385.4 1625156.2 1617647.7 2167756.2 2311214.3 4768862.7 3529566.9 2198965 3814451.1 3932782.2 2889231.2 1980592.5 4026760.1 3511178.2 1982191.4 1576004.4 2586849.9 4042471.4 3388872.6 0 2781717 2276238.9 5026197.9 2751049.9 3890977.2 3444186.8 4097823.7 2312310 2625358.3 2249800.5 2878585.8 2076422.7 2122113.1 0 2015606.7 1105938.6 4127825.2 3656938.8 2518137.2 5163195.9 3289746.6 3406053 1095315 0 1848012.3 0 0 0 778659.5 1529071.2 1713010.3 2802551 1557815.8 3236060.3 3161033.3 3121727.4 2918916.8 2524558.3 2237955.6 2880721.8 729108.5 4969911.2 2449257.3 3322401.7 3387505.5 833960.2 2595317.3 2355181.3 3881169.9 645018.9 0 4890090.1 4825832.9 2769005.8 3665194.8 3749566.3 1558025.2 1857684.2 2362568.5 2801462.1 3395936.2 2375000.4 1825556.1 3294354.3 2764265.2 1978895.7 3530260.7 2229968.1 4382356.8 3543131.1 4104547.6 2439733.6 588303.8 0 0 1454388 0 0 2499208.5 1933137.2 4134858.9 2504625.4 1436703.3 2115041 2588915.5 6463444 3040730.1 2169563.7 1769813 3628262.9 3535058 2048052.8 3340389.8 3852248.5 1735854.8 5592493.9 2606638.5 3500142.2 0 1143019.9 2692816.3 3010027.6 3568410 2957332.7 1905893.7 3433507.9 2701559.6 1449280.7 5405195.8 2886421.1 0 2380214.1 2227520.2 1984513.9 2600792.4 2785615.7 1577866.2 4460118.4 2386383.9 0 0 0 1251064.3 446.8304_57.5 C07099;C12831 236-Trichlorohydroquinone;346-Trichlorocatechol 2M+Na;2M+Na Multiple NA;NA 446.8304 57.5 4;4 446.8444_60.4 0 16978974.4 3221185.3 2446991 711882.7 0 0 0 0 0 0 0 0 0 243227.5 0 0 0 0 0 0 0 0 0 0 2676928.5 3716328.7 3262816.7 0 0 0 0 0 0 0 0 0 0 2005019.8 0 3904468.5 0 1514891.1 2158534.5 0 0 0 5545475.5 2723854 2787986.5 21081950.2 19253299.6 3477204.2 3516061 0 6737854.4 0 0 0 9029298.6 644921.6 0 1373117.1 0 1295021.2 0 984853.2 0 5371946.9 1196644.2 1833602 1480310.9 50782.6 0 2390058.4 2976340.5 0 4167142.2 0 0 0 0 0 0 0 0 0 0 2782848.2 0 2476460.1 1090950.9 0 0 4589698.6 0 4147802.9 3670266.6 3067163.5 22924356.3 19120153.6 2561176.8 2853294.6 0 0 0 9850275.1 0 87671.5 0 0 0 0 0 132608.9 64107.5 0 0 0 0 0 665435.2 2154552.6 2267973.2 2770159.2 2087800.2 0 0 0 0 0 4102788.9 1526209.5 0 3105636.1 0 1877104.4 0 0 3539610.8 0 0 13835019.2 0 8715930.2 0 2619335.8 3061932.6 20164543 17352348.7 1867222.3 6693804.8 0 2979006.9 3027082.7 0 2957915.8 0 0 0 4675741.1 1804884.4 942771 0 0 0 0 1081083.4 1856869.8 0 0 0 0 3349205.9 5485999 0 2885353.1 0 0 0 0 11318779 2175626.8 1709769.7 1724197.5 0 0 823612.9 0 0 895243.4 2722505.5 0 2477223.3 0 0 3575937.3 1765878.1 24919564.4 19722732.8 4014372.8 3758990.2 0 0 0 0 0 2174525.5 0 0 0 1427819.2 0 0 1424778.4 0 0 831744.5 0 0 0 0 0 3961611.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1345153.6 0 1175901 0 0 4696836.8 4126285.8 19211989.1 889583 446.8444_60.4 - - - - - 446.8444 60.4 4 446.8878_56.4 9546882.8 37080630.7 27189659.3 21012250.8 7854162.2 5191603.1 5738719.2 8225142.1 7608795.2 8907412.4 7016147.4 8823931.9 7087153.8 5429059.8 6560916.7 6428033.7 6617828.9 8727330.3 8106232.3 6012011.6 6491884.4 7264786.2 5632489.9 6518206.5 6553181.3 25935601.6 25765285.9 10507630.7 6676796.6 6380990.1 7917734.7 6784229.9 7378277.7 7393500 7889684.6 7602976.9 6529087.9 4828115.4 7563875.1 6704703.9 5553952.9 6906149.6 6260689.9 7493655.8 8706126.9 7937304.8 7755372.8 8568960.5 19217823.8 28378166.7 37578442.2 38355603.4 28117212.9 25955587.2 7460832 5895519 6760760 8580342.1 4125784.4 8617223.2 7416431.4 7239718.9 6722287.6 5832570.8 6494820.6 8636487.4 5109927 7321406.6 7897550.6 7521215.6 6947364.1 8643889.7 7119209.6 6682843.4 22716969.9 25414683.3 6918422.1 7639606.4 7627030.4 6115031.4 7190678.2 6299008.2 5951085.4 5521934.5 5592943.6 6741349.8 7468469.6 5956978.5 6839314.6 6149118 7965723.4 9011494.3 15450047.1 4712631.4 3709635 7680428.7 7576131.9 20033917.9 19650549.1 36460163.5 31779350 17421776 19513407.5 7121936.4 7771620.6 4689805.9 7915978.5 9133333.8 5653203.4 6293596.1 6497491.7 5741953.3 7486810.5 10117334.5 7333207.1 8663297.8 8587472.4 7864836.2 9051234.4 6477805.2 5241088.2 8805303.6 5636178.8 18839299.8 9962465.2 8671295.7 6577131.9 5966363.7 9862558.9 7234626.7 7090002 9607973.8 9901766 11009984.4 8959256.6 7846780.2 8916981.1 5820631.6 3458164.1 7061910 7835445.3 5342120.7 8439686.3 8070869.5 11860216.7 8505363 29068185.4 33656132.5 46217503.4 33221190.6 27736340.9 17854984.3 4880117.8 5801273.6 6870784.1 5434769.9 4778930 4626366.3 9198123.2 3935518.9 7069936.3 6889381.1 6288077.8 6831398.8 5978445.1 10288294.9 8778407.5 13542865.3 8602563.8 2525183.9 6710084.9 3020011.2 6077557.9 28389519.4 27141960.4 7055459.4 6320775 3814179.5 10530981.2 7039878.6 11604970.3 9428429.8 5511403.5 9762698.6 10103640.4 10065886.9 5533839.7 8845337.8 11737366.7 8555794.2 9333320.8 8479570.8 11631198.6 10468017.1 6298942.1 6837552.2 26014897.1 19073155.2 37425211.1 40048968.4 23427468.1 21590643.7 9954828.1 5897971.7 8027929 7594191 5815796 8585633.7 11481621.6 6290100.4 8713405.1 5929768.3 8459259.7 5846570.2 4434173 2818029.7 6618629.2 8284930.5 7761734 7362898.2 6898252.3 5924482.3 22569084.2 24735145.4 5605845.8 8012157.8 6926438.5 6292645.4 7585744.5 8048002.5 6846684.5 13519587.7 6379458.2 6391535.1 4590828.6 6808680.9 10560947.3 8025521 8126861.7 6052805 8247498 4726534.5 4383098.1 20359398 24534720 35079069.7 5929356.7 446.8878_56.4 - - - - - 446.8878 56.4 4 446.913_57.9 0 0 3640098.7 5300420.6 5788275.9 4757025.3 7042807.6 6053218.9 5270534.2 4538597.2 5416834 3745452.4 3501018.1 3826294.7 7800122.9 6447212.7 5138827.2 3789038.1 5466085 4471425.3 5780929.2 7242073.7 5286462.9 6554619.9 6782504.8 0 0 6822330.2 5901307.8 3168041.5 3442515.9 5126079.1 8674630.7 5010174.7 5934904.1 6734488.9 2642295.3 6297447.5 6531300.2 4114253.8 2635244.4 3479526.6 3918472.6 3555461.5 3076250.5 5504247.3 2203752.5 4023557.5 0 0 0 0 2594098.1 0 3946403.1 5271171.8 5695563.7 6599071.8 3556093 5979147.9 4483392.5 3726032.1 5348685.6 6779984.6 5280001.2 3490825.2 5575797.8 4306148.1 3115869.3 5056715.6 4209763.7 4810712.7 4192110.6 5529245.3 0 0 6726756 6529759.2 1961226.3 5688977.3 3986698.7 6262379.9 8957598.5 5454366.6 7705854.9 5603286.7 2773350 4070172.1 4603013.8 6553149.1 3449775.7 4225348.3 7166255.3 2714170.6 5295251.9 8193098 4211185 0 3857180.4 0 0 6155514.2 0 5625031.4 3759693.3 3815836.5 2885930.8 0 3073115.5 5735698.2 3017888.4 7159421.6 2743049.4 4402282.8 2936660.2 3542379.5 2802361.8 4546694.3 6487679.7 4968580.9 2201277.1 2148207.6 3563159.8 0 5328871.2 5372168.7 3654106.3 3719414.3 2751889.1 6276229.7 5184502.9 4420900.7 6456841.9 5737869.6 4169237 6985347.5 6124862.3 0 5250801.3 5684415.2 7197069.7 4831439.1 2836185.3 5867280.9 7040027.8 3352136.3 4956600.8 0 5780851.9 0 4984461.8 0 6466798.3 6915987.9 3594846.4 6346821.9 4836140.3 5781703.1 5668057.1 5240537.9 5254921.2 5647960.5 5089381.5 5656778.9 3925604.8 7333993.8 6746307.7 4236151.7 5764747.6 4372438.6 5042144.5 4970051.7 4914943 7043317.5 0 5930107.6 4561165.9 5455048 4177092.8 6356511.1 3515905.4 3000665.8 4811203.6 2578467 5354365.1 0 2152150.7 1402633.2 2375009.7 1468472 6234403.9 4136744.2 0 2892643.8 5501102.8 5357318.1 4227418.3 0 0 0 0 0 4295878.9 2940189.2 5208648.5 2542700.9 4362013.3 4742368.3 6578970.1 6270827.7 6801567.4 2276783.1 6180595.8 4404240 5011137.6 5517096.9 5790411 4515017.5 4018312.2 4668794.2 6134397.1 4673835.8 0 4538981.7 5284932.1 6112451.4 4408117.8 3532666 2626110.7 3943783.5 1832743.4 0 8955868.4 5448103.5 0 5501470.6 3187571.9 4148142.3 6612059.2 6081582.5 3057343.7 6905354.7 5326907.8 0 0 0 2565372.8 446.913_57.9 C12105;C18965 Thiotropocin;Bromofos 2M+Na;M+2ACN+H Multiple NA;NA 446.913 57.9 4;4 447.0931_61.5 18620102.3 0 5237967.9 6116998.9 25521553.5 20752104.6 23019767.9 22988857.6 20692924.5 21179145.2 25129004.9 23808644.6 25107244.6 23550800.1 25697339.3 25349747.9 22548074.9 19004729.4 9456169.6 21622161 20581012.4 17883540.7 24246747.2 26047084.8 21103150.2 4768763.9 5969260.6 19678485.4 10292626.1 17445299.8 20226561.1 20581512.7 23925513.8 23703145.8 22698552.9 23719723.5 15228311 25659788.3 24568859.2 22454753.8 27436189.1 20518881.7 23895768.9 27659339.4 28328784 32130063.6 29770597 14859543.7 5819811.8 4877844 0 4129941.3 5349735.7 5924150.5 22315123.8 21874113 24306895.3 22192924.1 25646550.7 24724061.7 23479087.8 24937394 24766312.4 25508004.1 26813181.4 26979998.2 21938409.4 25521246.7 22721786.8 24429455.1 23309514.2 18664710.3 23561397.8 24123994.4 5510868.8 5544423.5 28309487.3 28118010.5 23575805.1 24516496.1 20105267.7 28545305.2 17292437.4 23412657.4 25919998.2 22985932.9 19497550 24218216.7 19846343.2 19214866.2 26641485.2 22906103.5 13445727.3 27069686.1 21863505.2 22478052.4 18133628.8 4797261.6 4767427.4 0 0 3246878.1 3890385.2 20386692.8 22734730.9 14721899.6 24391697.1 17352997.5 27040630 25999708.5 26695337.1 26333620.4 25689766.5 24576840.3 24189864.1 16101674.6 23371509.8 23563878.1 21273564.3 21577278 26552766.8 24490103.2 13950596.8 3718042.4 23544927.8 19757350.2 25438083 24030905 22962304.9 22486485.4 22891168.2 18216441.2 22263445.1 21807876.6 13917722.5 25275475.6 23613188.7 11144392.9 23648424.8 29698620.4 27011018 19637285.2 24181081 24865504.6 16106081.5 27806200.1 4724425.4 4906118.1 0 0 8218841.7 655605.7 20490652.5 20816628.3 22660875.4 15542666.6 27980705.6 21554411.2 15639471.6 23012868.1 21082259.8 22243991.7 28435675.5 22643298.7 23528807.9 21947095.3 22234183 20737538.9 22120199 31302365.9 24764202.6 24997476.6 25926375.8 4720631 1383583.2 27306055.4 22447774.6 23092755.7 19215218.5 23527045.3 27147196 20834930.7 22221891.8 22177502.8 21952905.5 20726855 22258899.7 18489538.4 23141673.7 20783673.1 19184636.8 22976852.9 16584931.6 24515385.9 23016801.6 23752340.3 5233757 3176765.3 0 0 4913251.1 5337798.5 21915862 27299047.6 25089781.2 25334094.3 27829818.1 29275460.5 24852473.7 23371187.7 22028961.8 26203316.7 18759415 26607416.4 23571762 27922836.6 23787636.3 24356887.5 20362349.5 24817177.6 21265936.1 24488885.1 5423040 4917277.9 23707145.2 21984109.1 26468215.4 23997875.8 24317633.8 21568031.8 14115172.8 10028662.1 21616034.1 22665899.5 0 19443614.3 20411408.8 21254788.7 21113900.3 24121286.4 22305854.6 16195049.7 21143302.7 3792963.4 4315012.3 0 21052623.3 447.0931_61.5 C09795;C10025 Paederoside;Baicalin;Baicalein 7-O-glucuronide M+H;M+H Multiple NA;InChIKey=IKIIZLYTISPENI-VAUQHIPYNA-N 447.0931 61.5 2;2 447.3101_28 1371258.6 697523.8 0 0 2081252 3354772.8 1574487.2 3664510.5 1832567.2 2256556.8 0 15172538.3 4687508.4 5029600.9 2872419.5 7426098.7 658635 5642916.9 2288892.9 2147831.3 4761639.9 2726922.4 1014889.4 1867935.4 3316684.5 0 0 2982204.3 3823454.1 0 4636728.4 2410684.9 6782810.8 2597104.5 6925022.3 5372554.6 3389055.7 1799641.3 8264853.2 6314597.4 2079514.9 17668362.6 5548222.5 1781267.3 2519759.1 3614756.8 6919546.2 6317649.6 0 0 0 0 0 0 5000606.6 3822847.6 2086532.5 2989799.8 2485862.9 5382527.5 3602933.3 3198431.5 3417809.3 4243415.9 3737085.7 3301100.7 3786515.9 2494296.1 3480130.6 4419203.3 2929753.8 6092927.7 6134359.2 21247586.2 0 0 4964032 6838245.9 2371539.2 2720903.4 3134321.5 1787345.9 3372126.4 2655015.8 3034816.5 2942613 3268200.6 3222126.3 5167850.6 3832877.5 0 3476335.2 1919241 17335527.6 2642414.1 0 3671822.7 0 0 3101774.3 7526337 0 0 1542637.3 4817884.3 1343651.7 2438187.2 5673475.1 1900352.7 1958099.3 3543422 4929540.8 5175629.6 2127544.6 3393607.9 4149692.5 2169983.1 2755658.7 3416439 3074535 1844671.3 6728864.8 6123621.4 0 5088025.8 0 2697261.3 3712584.1 1663659.4 3083095.7 12021356.9 2967887.3 4002503.4 10370895.1 14412040.7 0 2345684.4 0 2330811 1929795.1 1655813.1 6807515.5 3198988.5 1839045.5 3962918.4 1784239.6 0 0 6705869.6 5679416.9 0 0 2872580.4 0 1317499.1 1009432.5 2454019.3 2666313.3 1438243.3 3828880.4 13606259.1 4571923.8 8731610.3 3348014.3 2384806.4 13785715.1 4778769.9 2522676.6 2961912.6 1857243.6 2527211.1 6088772.5 10118798.7 0 0 468259 1352295.5 2098755.4 7904689.8 1638711.2 2640932.1 11547327.4 2152176.2 2133795.9 5184965.6 6544014.5 1953113.5 4708261.7 4684433.4 4232810.3 2953989.6 3219942.8 0 6045201 1444780.1 415091.1 0 0 10588980.4 0 0 0 3164083.5 5182604.1 1010156.3 2410951.7 2610138 3414094.5 4211337 3975698.7 9008143.1 10376758.1 4144552.2 732790.6 0 6876192.3 0 2554261.5 1788889.3 4366600.2 5155160.7 3231979.4 0 0 5094709.7 4635312.8 1272783.9 2501027.7 3561960.6 9261340.2 1607276.9 7456542 1363409.7 2352024.4 0 5129654.6 2889263.1 5223629.9 2013075.9 6147349.8 2262891.2 5940343.5 3181519.8 0 421460.4 7693884.7 4626553.4 447.3101_28 C16497 3-Dehydro-2-deoxyecdysone M+H Unique NA 447.3101 28 3 447.3294_26.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1035420.6 0 0 386607.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 841370.7 0 0 0 0 0 0 1287027.1 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 304027.3 850649.9 0 0 0 0 190486.1 0 0 0 0 977141.7 0 0 0 2781852.6 0 0 0 0 0 0 329484.8 0 1017882.4 0 0 0 1443047 0 0 733051.3 0 0 0 688201.4 0 0 0 0 0 0 0 0 1172268.4 1800280.4 0 0 0 0 0 571032.3 0 0 0 0 0 0 0 0 0 287303.9 0 3137225.3 217139.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 781337.8 0 0 0 2180755.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2369476.4 0 1217598.8 221016.9 0 0 0 0 2435394.7 277816.7 733375.8 0 0 0 0 0 0 0 0 0 0 1180810.6 0 0 0 0 0 0 966946.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98986.2 1326788.7 3296016.5 643066.6 0 0 0 1644989.2 1474074.7 0 109589.3 0 0 0 0 0 0 0 447.3294_26.5 - - - - - 447.3294 26.5 4 447.3468_25.7 4259072.6 11877819.2 19002918 15907818.5 19075255 24117562.3 15300496.8 19183956.8 31410603.8 41432013.9 16713338.3 22787291 9077581.7 13800286.8 22824853.9 23408305 19382667.3 23612063.3 24090907.1 30520839.7 59120458.3 39883804.6 29472733.5 17793152.4 25941395 18082712.3 18781673.5 39849022.6 37001176.1 16594694.9 28579819.6 18271306.9 29992926.1 40536441.7 10735141.6 22207285.1 33416494.6 18766079.5 10227431.1 31258725.5 10792863.4 28049512.6 43295728.1 15827160.7 24011456.4 47010268.9 28365777.9 9263988.7 21889669.9 17988233.8 8396218.6 9497721.9 21565569.3 24030280.7 44357886.8 21067129.5 39212910 35392537.7 8535603.8 20933410 16524603.8 30398539 25453614.7 21809959.2 16001136.4 37101968.1 20914150.8 21148803.4 19981317.8 33875917.7 28772769.1 25967884.8 15060306.2 15501287.4 20746493.8 17164264.3 14202855.9 19770204.9 47901854.6 51341645.9 22490596.3 25996558.4 20596341.5 18307620.2 17741192.9 16630382.7 22735811.5 8609381.6 21075462.1 15209624.3 15758118.3 26506303.8 23212336 9183670.5 21634279.6 42867365.4 53988331.6 18868259.6 18448826 12277802.8 5936779.1 18480265.2 21138906.8 19880090.3 63680124.4 33837855 24961324.1 20529686.4 35003793.7 41493122.8 13515433.3 22644103.2 18942403 19532474.1 40640021.1 11901942.7 31065867.5 15788622 29782760.8 36751517.9 6863654 24706493.4 29526975.5 16984127.3 29311571.6 29566533.2 17451174.6 23850495.5 24826110.1 23685047.7 11558789.4 42004275.2 19948274.5 27595652.9 21723654.3 36943829 20557644.7 0 33620331.6 22423933 19012070.6 19559018 7378564.2 9570205.9 27083219.5 28916508.2 19544767.2 18153134.5 12497774.7 15623756.8 19169516 18733260.7 31122175.2 15279416.2 20126353.5 93008525.7 21390043.5 22501370.4 18632833.7 21822584 21538756.4 18503913.6 18907623.9 36576646.2 16381349.7 29386203.5 25144456.6 19701056.2 22561773.5 19994495.3 30146601.4 18480488.2 21009522.1 21874608.8 21984603.2 18125577.1 57924934.9 18637608.6 25363729.7 20489541.4 23743841.1 20001519 19347609.4 25181916.9 24038736.2 20678172.5 22086172.6 18556988.5 17927547.1 21861314 16031421.8 35337369.2 33523152.9 22979643.8 31895644.6 20936894 21808648.6 19708750.5 16799982.2 24561435.7 17740468.8 18564879.9 28817044.8 39662508.2 26668440.8 27700792.3 27868885.6 18631207.1 25612646.7 24417983 19601524.8 16939146.3 21268741.4 23125132.2 34063816.4 15959547.5 64170925.4 25860650.7 23493524.9 34132484.7 54455151.5 21971624.3 17089643.4 16095884.5 24943693.5 20410090.2 12693693 20529047.7 24132139 23413798 39758759.2 28122093.5 12614660.1 17737115.3 543117.1 23119751.6 11256534.1 19045429.7 25573368.6 23517845.8 8552398.3 30960280.6 29798609.4 16991578.7 18843065.1 11318693 11713555.6 447.3468_25.7 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 447.3468 25.7 3;3;3;3 447.3834_26.3 2560453.4 19778513.9 0 0 2335448 5824526.6 3882398.7 3221093.2 3964475.7 3993224 20203724.7 2494527.6 1417186.8 0 3280283.8 1940188.6 5810735.2 3785574.4 7832042 4246462.4 4144378.1 4699296 3049405.7 4600409.4 3623123.6 0 0 19316848 4653908.5 16522478 2825093.3 3444874 13635995.5 4177768 3334927.7 8782153.5 6121700.1 3177170.7 3226536.4 2238993.6 2600404.6 3431532.3 4291133.6 4151833.5 3973453.1 9652547 3404291.8 4662820.4 0 10153880.4 10070615.4 6358854.9 0 0 0 912154.4 1077946.2 583047.8 2580787.3 4162629.1 1315025 6364381.7 1311054.9 919884.8 0 5183580.6 1994334.3 3123183.2 4703415.4 2958246.3 10388976.2 11682370.5 4315340.4 2477568.3 7457245.5 0 2683229.2 5288123.1 2614359.4 4600049 15516319.5 3369334.3 4375130.9 4199667.5 9999806.3 3358368.3 11873375.9 2080411.1 5736540.6 9859003.5 3312019.1 9336803.2 16593645.2 2736515.6 3841684 5072976.7 14197888.7 14197847.7 0 8546102 7325691.4 25212106 10532143.9 4386999.7 5186855.1 4438844.7 4250915.6 2490818.8 3068769.6 5371335.2 3492576.1 3467906.7 4721327.8 3172138.5 14480830.2 2431172.3 11416637.4 17169299.1 3115887.8 5031984.5 2573998.4 21581988.7 4237528.5 0 6062536.2 4532825.9 3856987.9 3370417.4 9457145.4 4311403.7 2584214.9 7326153.2 5295355.4 4933974.9 2666349.2 3849784.3 3434500.2 2194242.7 4667884.4 3937366.3 4157615.7 3312245.4 3438439.2 3028814.1 5950705.9 3850089.3 0 0 5706438.2 7675885.2 0 24319050.2 5049555 3310773.1 3422486.2 0 2728267 3441702.5 19226217.3 3481314.8 1988801.5 3719318.3 6015588.7 2758982.5 6723384.3 7063150.7 2816109.1 3372984.6 20725151.6 2989359.5 3152216.1 3274246.9 2802595.3 0 0 5106851.5 8797053.5 3752980.3 0 4267081.7 9921616.8 4733202.2 2583243 3792154 5573296.9 0 5322398.2 3428694 2251408.1 3363092.9 3551235 2595399.2 3287789.8 2904478.5 4523632.4 4437806.5 10622715.4 8944217.9 9767251.8 4962124.8 0 0 2643269.6 6722553.4 2488759.4 3149897.6 4230133.6 4411439.7 3408182.9 8761898.8 4436393.2 4987679.7 4743054.7 3734810.7 4246175 3211290 4115666 3491229.4 2964826.9 5038943.7 6129365.6 3835840 0 0 7431869.8 4467466.1 16930763.1 4221282.4 4158276.7 5197920.3 3202800.3 29974736.9 3846115 4299314.4 484364.6 4266254.1 3399837.5 6804784.7 16985982.1 8429432.1 3535990.8 6165705.9 4812600.4 5699522.7 4518630.8 5248737.2 5424841.4 447.3834_26.3 C19805 Aminopentol;AP1 M+ACN+H Unique NA 447.3834 26.3 4 447.837_71.8 0 2144026.8 0 0 23598.6 0 0 0 2708389.5 0 451552.4 253674.8 1327.2 0 653240.4 0 0 196835.2 204197.7 4051628.5 0 0 0 426932.2 2847924 0 0 197873.9 619002.2 111054.8 0 0 274140.7 317233.6 0 111469.7 692965.3 0 0 128439.8 0 0 3019987.2 0 198219.5 0 0 0 0 0 2372394.1 1873211.8 0 0 257606.2 0 0 0 722313.4 0 0 916469.1 8244.7 399824.2 157849.3 0 2088631.4 366601.2 201185.1 451051.2 453825.7 0 0 0 0 0 638692 0 116546.4 0 314745.6 0 0 834580.2 123575.1 4110476.3 4780.4 272452.4 6522.9 219161.1 617069.1 136335.1 1731521 0 451176.4 1432462.1 25117 0 0 2506576.4 1977365.7 0 0 155823.9 0 210426.2 139876.6 1106276.8 120182.1 5049796.7 704465.1 187472.7 694535.8 62764.9 311884.9 0 314236 439689.5 18551 0 0 97871.8 152598.2 0 11311 132775.1 0 705446.7 384282.7 702633.1 10836 406753.9 0 130348.5 1813503.3 351260.8 119106.1 0 885867.3 0 0 964379.6 3759492.5 0 35118.1 123263.2 0 0 2472292.7 837454.3 0 698156.4 506582.3 338183.2 0 249539.3 386457.2 283487.3 317329.4 0 307628.7 648185.1 513992.4 1398786.6 724238.7 0 0 0 935208.9 679717.8 249094.3 0 567567.8 0 0 350536.3 432237.3 252945.9 448302.5 0 313996.2 0 7780158.3 932653.5 287065.3 2359162.3 1834606 269232 323995.8 0 878801.1 256641.7 967586.3 508346.3 408982 0 0 0 1075860.6 2075917.7 0 0 196118.5 95761.5 306438.8 105860 0 468033.6 126256.1 421192.3 134240.3 109724.6 479492 0 228912.5 138497.5 769650 100825.6 0 9692.3 56337.7 0 0 0 142051.8 149662.1 270092.9 612959.6 4518551.3 389474.3 114254.1 147565.5 176581.9 5313037.7 0 711908.5 881522.2 41386.3 748685 331969.3 0 1355784.6 2176445.1 0 0 2438561.8 114257.4 447.837_71.8 - - - - - 447.837 71.8 4 447.9898_66.8 2847220.6 3417884 0 3243793.5 3729398.7 3900916 3339071.8 2627240 3371313.2 0 7143067.2 1705133.4 2439998.6 2283730.2 3773169 2174491.7 2848433.7 3262186.8 4143891.4 2571991.2 3507688.7 13598391.5 3423407.3 2490372.7 4087173.6 0 3992392 3114318.6 4113274.7 6286359.7 2167154.2 4817423.2 3037430.6 0 1552405.1 1934648.6 12079711.2 1760862.3 6284002.1 1168420.6 2910725.6 3310348.9 5561969.9 3038217.6 0 5440830.5 1753472.9 4833882.4 4241760.3 5516741.3 3093646.9 2880567.8 585528.5 0 2449508.4 4283857.1 624450.4 0 7280877 4654559.8 2230690 2841642.7 5851372.1 4655177.9 0 4796781.4 7168637.1 6521643.6 6857629.6 4996108.3 3454513.4 1332608.9 0 0 0 1008582.2 6104398.3 786229.1 2169722.4 4625820.8 0 4995247.4 2004985.3 5193002.2 3032771.4 6209439.4 8564567.3 4449658.8 751613.7 4718964 4374299 0 7390536.2 4234143 4598261.1 3206250.5 1731098.8 1088982.1 1472052.6 0 2583200.1 5344498.5 6656113.3 10512733.9 3303756.4 5232388 3566143.1 0 5107184.7 3308674.8 4487881.6 4419191 2454072.8 4025488.5 4131365.5 0 0 2833265.1 0 4136998.4 0 2101596.4 2765611.9 0 4940866.6 4145040.3 0 6385576.6 3237493.8 2752949.1 4529938.6 931407.5 3349273.8 3057443.2 4482031.1 4045655 3293947.4 0 2717415.5 8057223.4 2534040.8 2667647 1919770.1 3164579.9 0 3485535.7 5872057.5 1909880.3 14345279.6 2746641.9 2459596.2 0 3758307.9 5900860.4 6142045.8 3699163.3 474103.8 3648746.8 4793981.1 11054784 142209.4 4362738.9 4248673.7 4084386 2048416.4 0 8755031.8 4770802.9 1971552.6 2412400 2673331.3 0 1209062.9 4698835.1 5744073 2469585.4 4671401 2949455.6 193848.5 1740870.7 2503687 0 3512687.7 2825402.6 7755264.5 2830279.4 0 0 1067219.1 3802005.8 4070471.6 5406171.5 6524559.1 3882690.1 0 4663767.4 0 3808448.5 0 0 2714686 6106004.4 1325844.4 2952687.2 3221519.6 0 12191791.5 3006153.2 4727996.5 5506871.2 2659408 0 5709573.4 2360502.3 3349179.8 2343266.8 4031097.5 606924.7 1493713.3 3615909.7 3434154.1 2877581.4 5526260.3 4389837.1 1648612.2 1352406.9 4590118.5 2364148.5 5413176.7 0 5184192.9 5818240.2 1996464 5085867.5 0 3133248.6 0 2758187.6 707239 5561853.7 4644654.6 3481134.4 2520724.4 5433134.9 4222922.5 4595148.1 11415783.9 447.9898_66.8 C00112;C10908 CDP;Cytidine 5-diphosphate;Cytidine diphosphate;Fluthiacet-methyl M+2Na-H;M+2Na-H Multiple InChIKey=ZWIADYZPOWUWEW-XVFCMESISA-N;NA 447.9898 66.8 4;4 448.0976_61.4 0 0 0 0 1472152.3 1211495.7 3238203.3 3643583.8 0 0 1454136.3 1076379.2 1455344.9 1065143.7 1534566.2 1574776.8 1209823.8 1080295.9 1602518 984893.5 0 1203941.8 1150668.6 1393824.8 798257.9 0 0 988376.9 1320465.5 0 1749761 1616578.6 1208951.6 1306254.5 952073 1403765.7 1487523.6 1505992.9 1184890.1 1347577.9 2721855.6 1123403.9 1186226.3 1682886.4 1114089.7 1636926.1 1132160.5 1280208.5 0 0 0 0 0 0 1430204 872564.7 1368627.9 1560956.5 1695436 1220304.1 0 1666908.7 1607583 1601098.4 1291986.7 1473131.6 2214941.7 2042837.6 1196231.2 1446481.3 1962630.1 1139441.7 950488.1 1093131.6 0 0 2059974.9 844463.3 1089042.5 2107957.5 998405.6 2100125 1669277.9 1329525.5 1469340.2 1199829.4 676176.4 1613075.1 761838.5 982548 1921893.4 2055349.7 0 1859010.2 1077095.1 1402596 0 0 0 0 0 0 0 702617.9 1464034.1 1548581.9 1136802.9 0 2905223.7 1282189.4 1976626.9 1665293.4 793946.3 1738908 1173917.2 1126294 2282242.9 1057771.9 1456163.5 2613404.1 1961238.7 1483196.9 1042739.8 0 1381494.8 972037.5 0 1031377.5 1561223.7 1306120.3 1271901.9 901581.1 1671124 1141383.7 953131.5 2908845.8 1764635.5 0 1326790.2 1633464.4 1803850.7 901685.5 1356795.3 1373490.6 894744.7 1172467.2 0 0 0 0 0 0 936406.1 1238980 1629767.4 0 1226768.5 1124564.2 0 1086012.6 1046493.9 1073291.1 1216568.6 2017081.2 1663938.8 1173756.8 2728348.4 933230.1 2671913.7 1337391.1 1405148 1826356.2 1270638.4 0 0 1423799.2 1890534.3 1408828.1 1411571.2 0 1192988.1 987377.7 1039096 2380029.2 1851873.2 940301.9 1037047.7 1361239.2 1896307.7 2266092.3 1068249.8 3607043.4 0 860970.1 947020.1 1876567 0 0 0 0 0 0 1145297.3 1582543.2 1078364.4 1522283.2 1315016.5 1521689.4 1229182.4 1247669.7 1784507.6 1241575 1065883.4 1467774.4 1281658.2 1503652 1647986.2 1272826.6 1297156.1 1157080.4 2686311.4 1257509.1 0 0 1273969.9 1084865.8 963739.5 2521075.1 4071956.2 1246889.9 1264884.7 0 1250967.9 2527684.5 0 1026987.4 1224042.3 1236720.6 1073024 1299086.3 1354850.7 1151243.7 2386690.1 0 0 0 1082585.7 448.0976_61.4 C09795;C10025 Paederoside;Baicalin;Baicalein 7-O-glucuronide M_[+2];M_[+2] Multiple NA;InChIKey=IKIIZLYTISPENI-VAUQHIPYNA-N 448.0976 61.4 2;2 448.1655_80.7 0 2515450.8 2367935.9 2393989.1 0 0 0 0 0 85950206.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2315622.7 2342669.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2200963.3 2209354 2616652.9 3080786.7 4856969.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2322603.1 3752893.4 0 0 0 2262387.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2682594 0 0 1860791.9 1894259.5 2750044.9 2752775 1516674.2 1656246.9 0 0 653726.3 0 9004042.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1557623.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 809628.7 0 0 0 0 0 2581646.3 4499975.1 11110092.8 14077771.8 24023678.3 488830.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1181893.9 530719.6 0 0 52313.7 0 0 0 6045719.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1211187.1 1095048.1 2704694.6 50778689.9 324697.5 0 0 0 0 0 0 0 0 134041.9 0 0 0 0 0 0 0 0 0 0 0 0 436347.1 625594.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 775806.1 0 448.1655_80.7 C06406;C11762;C13761 Precorrin 3B;Propantheline chloride;CGP 28-392;CGP 28 392 M+2H;M+2Na-H;M+2ACN+H Multiple NA;NA;NA 448.1655 80.7 4;4;4 448.2324_27.9 0 0 0 0 0 1686513.2 0 2065109.8 2368439.5 0 1140287.6 0 0 11586587.4 4063895.5 3259647.1 2002280.6 3746118.2 6363344.9 5066608.6 0 5790643.8 1678321.2 0 8433184.5 0 0 5519225.8 2445577.2 7547727.7 3751924.1 4795331.2 0 0 7339010.3 2200838 4600571.1 2014212 0 1262198.4 6621663.1 0 0 4478423.7 0 11835300.5 643807.7 0 0 0 0 0 0 0 3404665.8 3018231.5 3410785 2391604.8 0 0 3593194.8 3786425.8 2959402.8 2822087.9 3787939.8 0 1853581.1 0 0 11512967.8 4388648.3 4832767.2 0 0 0 0 24116055.8 0 2821714.2 2553841.3 3043461.1 3093231.6 2021061.6 3111459.8 3160942.3 2454584.8 3338314.9 5283572.5 4606244.4 4469183.2 0 2733809.4 5094272.2 2393315.9 2611575.6 0 1558897.8 0 0 0 0 0 0 2783078.1 0 0 1982936.5 2249356.6 6859826.8 5040732 0 5801779.8 4846838.8 6943464.1 6097500 1505534.3 0 0 2213557.6 4372095.3 0 1100762.8 1805970 0 0 2085223.6 19222318.5 1650428.5 0 0 1962102.1 0 0 4391703.7 2603194.2 2419887.6 5065625 0 7067848.4 5242170.7 0 2473449.6 8686015.5 5151606.1 0 3594466.9 0 0 0 0 0 0 5358006.4 2094463.9 5305098.3 4468813.5 1376997.5 19898525.1 0 3018188.3 0 2559884.6 1178361.1 1368598.5 0 12627138.3 1634891.9 2945500.9 3625104.3 4233552.7 2721587.1 0 0 0 0 2862625 3505705.5 3577903.2 8838271.7 2705509.7 2788223.6 3140764.5 3156187.7 4963505 4043432.8 0 3613027 2866976.7 13978474.6 0 0 3542872.2 0 0 3372326.6 1965204.3 0 0 0 0 0 0 1854009 3063605.3 0 0 10774968.8 0 0 0 4338147.7 0 8498679 5791111.7 1177428 0 0 3454965.9 1743693.3 2541538.4 7548449.5 4159391.3 0 0 3847594.4 5854635.6 3988601.6 2752840.8 2290550 2715523.4 2000622.2 4513365.6 0 3124193.9 0 4493882.9 0 12900580.3 0 0 0 0 1923302.9 0 0 0 0 448.2324_27.9 - - - - - 448.2324 27.9 4 448.3041_30.1 8043630.2 11037170.7 5929316.8 5907194.6 2576502.9 2927722 3434126.9 4338462.8 0 0 0 10266161.4 3507722.6 0 3670734.8 11604779.1 2303636.3 0 3265094.7 0 14235943.4 2299070.8 6590322.9 24248557.2 0 6274142.2 6525955.8 0 0 1466455.7 2193328.5 2595392.5 0 18005043.3 0 0 10322592.1 3486525.3 21979304.2 4872692.8 0 3685904.3 0 1732402.7 0 4814685.1 4992766.2 3791090.2 4553544.8 5553320.9 8462259.1 6967948.6 5817785.9 4572313 0 0 0 0 1170268.7 7055140.9 1802098.7 3078775.1 0 0 4219655.9 4828559.6 0 10713372.7 4009959.2 4815795.5 2060992.6 2600811.1 4192996.3 4133975.8 7585829.1 6559702.5 22548118.8 20137851.5 2167535.5 5091570.7 0 11192761.1 0 0 1184692.8 2258963.3 0 4182745.6 14682397.9 2133564.8 3011262.8 1103790.2 14088061.7 4183086.4 0 6612349 5320044 6171171.2 6903083.1 15860236.8 6948550.7 5146603.8 5434314.7 27493752.6 7315304.2 20460720.1 2304143.5 1463648.6 3336077.6 2930177.6 4116819.5 9792567.7 0 2379721.8 0 2154335.3 9378933.9 10953024.3 3772698.3 2429720.9 3752832.5 2188043.5 1652703.3 7230755.5 9034313.6 5952018.1 0 3411723.3 6480875.1 2314431.8 8748399.3 11345649.2 4934532.4 19937463.7 5903387.7 10182837.7 7607029.8 0 5778541.1 4905912.8 9114879 0 1812522.7 3335322.5 806920.6 7938030.4 4748616.8 4998568.5 13575382.1 7071835.5 5232990.9 3138953.5 24431531.9 11575561.8 4424785.8 8739663 9352395 2971829.2 1983829.8 0 11049812.9 2661089.5 1157453 2666276.8 27908902 0 3425738 0 57945.6 9577627.1 7947843.6 6072482.5 13832313.2 3119233 3197651.4 6350936.9 0 4168120.7 576039.2 0 0 0 0 5777544.7 6673264.4 6992653.4 0 7203666.1 3673619.5 5867801.9 8303793.7 8958610.2 9034763.5 6211675.4 0 3377326.6 6911371.9 6561821.3 11574446.1 7340913.4 5295521.9 5591378.3 0 2270067.8 4922629.7 0 22131974.2 11033131.2 17761711.6 5494884 11122580.8 13240330.8 1919492.7 3020994.7 0 11172309.2 10857948.5 2735486.9 1126074.4 0 3049609.3 19103210.9 4425632.9 6479336.5 1544698.6 3241307.6 9447664.1 2030955.3 4542274.4 3299381.7 3733414 5402136.7 5696132.6 1657691.5 0 1560722.6 4186823.3 1955379.4 8730811.9 8131974.1 21914041.8 0 4345812.7 5034195.5 4048569.4 10895853.7 9260442.7 448.3041_30.1 C01292;C04643;C10298;C17253;C18755;C19097 3alpha7alpha-Dihydroxy-12-oxo-5beta-cholanate;3alpha12alpha-Dihydroxy-7-oxo-5beta-cholanate;Ardisianone;9-Methylthiononanaldoxime;Pebulate;Vernolate M+ACN+H;M+ACN+H;M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H Multiple NA;NA;NA;NA;NA;NA 448.3041 30.1 4;4;4;4;4;4 448.327_28 0 9313435.5 0 0 2614780.6 2913239.6 5088554.4 7556467.3 2246118.7 2361680.2 2378109.4 7472514.8 3345450.5 3413556.7 4153223.7 0 2705041.9 2005956.5 3348674.5 3112405 11105835.3 3078394 0 34597211.2 2097040.3 0 0 0 0 1848257.2 2918780.6 3334489.8 2386746.3 15290559.2 2028708.5 0 1749207.4 4246549.2 20659393.3 3814555 3007613.2 5669516 3737307.9 3986533.9 2894526 2825350.7 8603048.1 3296981.1 4495487.3 0 9707338.6 10773355.9 0 5986205.5 2153556.1 0 0 0 15353400.7 15272986.6 1454003.1 8594227.6 0 1668082.9 2005414 9084087 0 9830583.1 5833370.9 4355195.2 4493203.5 4049305.5 9543239.1 9464219 0 0 0 0 1665288.4 3194920.2 0 17504656.3 793699.8 283706.3 2648801.3 1689976.5 226342.8 6183519.3 8540830.9 3543205.7 0 436061.2 21704150.9 5223603.7 38422.2 6267439.9 2884458.8 0 0 0 0 0 0 0 10707980.1 0 2212614.4 1350766.3 0 3026922 2544536.5 7415016 233674.7 1734530.4 558851.9 2826741.3 4042356.1 17083991.7 10860202.7 648572.6 4679157.5 5001916.4 2377948.7 0 0 5644973.1 0 3153314.9 9170767.5 7476620.6 7445023.4 12095478.8 3670229.6 19796965.5 0 4170438.1 0 0 19197898.9 6810769.1 9919246.6 0 747967.7 3964151.6 5157208.8 6911764.1 0 0 0 7189450.2 0 0 0 0 5833500.4 8882060.3 7645819.1 8374857.3 5440458.1 2052647.4 3954969.4 3595662.8 1456153.6 5049104.8 25346180.5 1525015.4 1645861.6 226407.7 7055299.7 0 12253307.9 26062965.5 1358895.1 7569700.1 0 0 6469796.6 0 0 950981 1954454.9 1642559.8 554678.6 3699793.6 6491321.8 0 0 0 2152233.3 0 13590847 0 0 5106675.5 0 2926254.1 0 0 8266702.3 0 0 0 0 2846535.7 0 0 0 17897811.7 0 0 0 0 1807851.5 0 0 0 16116921.6 0 1510436.7 0 0 0 0 0 0 0 0 1906846.2 0 4023462.7 0 4570989.5 6915061.3 0 0 0 0 0 0 0 0 1340939.9 5119508 0 0 0 0 448.327_28 - - - - - 448.327 28 4 448.3423_27.9 8494506.5 12350368.2 5298406.2 7687837.3 8285794.8 6813334.9 9342389.1 7346813.8 8918441.3 20570463.5 2108549.5 3295307.3 6788086.7 4722102.6 5427829.7 5065752.1 3833452 14209408.2 12343249.9 11413334 6755428.4 10605799.6 6570677.1 5895100.4 7525332.3 8961956.7 7545521.8 10434737.5 9536477.9 938398.5 6732660.7 5379118.2 9360006.2 4776454.5 6421804.7 8554899.8 8117735.3 5523322.8 14959773.8 14945364.5 4594910.1 5443392.4 5951369.9 10814980.4 17785247.9 8290848.7 5582230.9 14307113.5 5843308.7 8336609.6 16120023.2 11982747 7352145.2 6910136.3 12543828.8 4825096.3 6684239.2 6777117.7 0 8298639.2 7563647 6528287.5 2826724.7 8802928.9 7178412 7262085.4 7006677.7 7222370.3 2852115.1 6368921.1 7046757.8 8254263 9606487.4 7155913.9 9106027.5 4684771.5 5237277.1 10410910.3 9538503.1 5413938.9 8024472.4 5121891.4 6355690.8 3464811.9 9186839.1 6967092.1 9571476.2 7734041.2 9955568 7954920.9 29932222.7 9924268.1 7521572.5 5362126.7 4508382.1 8614340.9 10120032.1 8987556.2 8888169.3 15133447.1 12790901.7 8465413.1 6931203.5 6758526.8 5296025.1 7518444 15128948.9 14867575.8 4409004.4 5125799.8 9273628.9 15080633.5 12554823.6 4742832.7 2480248.1 7676583.9 12506577.3 9230096 14794082 6512555.1 8275700.9 8518998.9 8728161.4 5566393.9 5811621.1 10484132.8 8808902.5 6877410.1 4203943.4 5442397.2 9054149.8 13136507.6 12329974 24212079.1 8357193.3 6901641 11987083.3 0 5171552.2 5090440 7237590.5 8909644.4 8827091 6360891.7 8167274.3 6662688.4 3960680.9 1669656.3 9925017.1 12991281.7 4020600.9 4236983.9 13191336 7042684.8 5139123 7500863.5 4863010 7242047.1 10743554.8 6692035.9 13548528.9 6461812.1 2706338.5 4579288.8 17167536.4 13994805.3 10153272.7 5648545.3 3106695.8 3363651.2 5437612.8 6995033.5 9948964.8 8354643.2 6342345.1 5510770.6 0 5321748.7 12333526.5 11828107.3 2885929.1 11015814 4277457.5 9556717.1 10142818.1 7962233.6 15598302 7298201.5 12350820.6 7731839.4 5346102.1 4687667.4 15484392.5 10386759 13506242 10968987.3 3719163.1 5388710.3 17044800 14538893.4 9661568.6 8536570.6 7919492.6 2923175.6 5816930.4 10637374.4 7129297.4 0 8858169.5 3590369.5 6367109.5 7889689.3 7209079 6522296.1 4316537.4 3735363.3 15223620.2 11613015.5 4498984.7 6666026.4 9361413.5 8280735.9 9360972.4 6919020.1 3543385.3 10106257.3 6406464.1 5376094.3 4694292.1 16332017.6 14937007.7 22066705 6778322.2 2361442.2 0 6899794.1 6180199.7 11715098.5 7484477 3366535.4 11598338.4 8211961.9 5528407.3 5923910.5 9226725.2 15483277.8 11049645.3 448.3423_27.9 - - - - - 448.3423 27.9 4 448.3503_25.2 349512.4 1980314 0 2328830.6 4911034.9 6595826.9 4033766.9 4164752.3 7771696.6 7942957.5 4930993.3 5569845.7 3364574.1 5955651 6451065.6 5063052.5 5091953.7 10352042.7 8067980.9 8800915.3 16204322.3 11216389.2 5834613.4 5447826.7 7181411.3 0 3504855.7 10953852.4 9749002.6 4888757.5 7561611.5 4153018 10245414.1 11500495.8 2797719.7 5154325.4 8574055.3 5728178.1 9501677.7 7766653.5 3455817.8 7231595.4 11928580.2 2282288.3 6045936.5 11560403.2 7571092.2 2648469.4 10527307.7 0 0 0 7732154.8 250486 11379338.8 5250156.3 10001603.3 9322480 2552216.1 5048088.4 7327441.4 8851231.6 8739196.9 5241708.6 3216312.8 9154968.7 5551399.9 5322550.3 5385536.9 7132079.2 7874741.3 8768628 3706605 4129208.1 0 0 3602851.6 5430385.5 13213281.9 12343229.2 4893264.1 6688469.2 6631865.9 4177755.6 5775582.7 6638028.4 5883593.9 7638900 4647867.3 8525490.9 0 6576795.2 8776243.9 7014111.8 5613208.4 11169364.1 12740963 0 9723020.8 0 8374107.9 0 3252452.3 4824145.7 17457701.3 8792935.3 5685995.5 5935056.7 9821676.3 9672728.9 3199574.1 5062421.4 3865645.3 5678862 10816224.8 5455965 7757215.3 9483283 6000752.3 10162931.5 7682180.7 7865512 9169518.5 2316947.9 9270969.6 7752114.6 5376932.8 6688627.7 6261367.8 6377777.1 6145412.8 11576386.1 2750058.3 0 5257754.2 9239440.2 4809059.2 3651503.8 8119660.8 5989552 8419522.7 4831396.2 4111719.4 7299972.7 7279125.3 8778763.8 3650909.3 0 952801.5 0 3034034 4119937.4 8491437.7 4830831.1 7786142.1 27012475.8 7035961.3 7399775.2 4821646.9 6206371.8 5298902.4 5072756.6 5225738.4 9724657.6 0 7765004.2 6745312.2 5048012.7 5287583.6 6586589.3 8838165.5 5983986.4 5384054.5 7420085.3 2585433 4531870.2 16428000.8 4730206.7 6307169.6 5348635.6 6564108.4 5319537.5 4898484.2 7176538.8 6059656.1 6407681.8 6038945.1 4891108.2 4665803.1 6851040.2 5204304.8 10297534.4 9281374.4 5553515.5 7715725.1 5286765.4 3999446.8 0 0 0 0 0 6976529.5 11081025.4 6056420.8 6517057 6160769.8 3888813.4 4964465.4 7882536.7 3854283.1 0 4694057.6 5871784.3 8952570.7 4198021.1 14034165.5 6313098.1 5379564.7 9119711.8 16498588.2 4532594.6 0 0 7138244.1 3642882.2 4472013.2 5181693.6 5701765.9 4631252.6 11178717.4 0 1740867.7 4644701.1 9074067 5644654.3 2978640.3 4372613.2 7098763.6 5841058.3 0 7339866.1 7543076 0 0 0 2931923.3 448.3503_25.2 - - - - - 448.3503 25.2 4 448.6662_57.2 11057388.5 57701239.6 28854329.5 47001063.5 21456429.9 27468907 23739811.9 21249385.9 25640414.2 26024630 22874056.5 21296099.8 18502479.1 23193895.8 21165855.3 21500791.1 24170622.4 26985030 23376716.7 22899030.7 23731916.7 24752881.7 24461182.6 21589175.3 27407569.3 49175424.8 49166623.2 38599566.2 25345945 29050127.6 22604134.4 28489238.8 27365787.5 20586661.9 30247425.7 21631878 23384422.4 23886697.8 22395828.2 21465467.3 16178316.3 26475704.7 24147202.4 21013632.6 16918631.3 21573591 19604851.8 22820224.2 47670987 44338844.4 50958989.8 44101757.7 52598115.5 54818207.7 20550976.1 23564309 21222980.4 21973085.6 23688844.5 20950901.1 26865096.4 22512528.8 26777981.8 19338342.9 23970319.6 23183410.5 27284632.4 22392066.2 22326334 22769749.9 22101905.9 28710932 20851077.2 20085932.8 51320695.8 29835416.8 19943889 20500987.9 20521065.9 22635582.5 21751245.9 19832242.1 28990194.4 20483488.9 20888187.9 22582919.9 21738259.1 19268392.8 23947712.4 31493424.4 24299077.9 21453517.3 34738095 22655525 22940940.2 19507748.1 25226852 43011658.6 44029559 54296144.2 53988217 30904203.3 46889079.7 24021621 23814693.6 20184761.2 21071514 22963038.9 26181999.6 22582409.3 22621764.4 21892121 22518040.5 23699680.7 24309638.2 21734376.5 21135238.8 21364130.4 23723604.6 23246210.7 22574817.2 23418836.5 25000689.6 46148745.9 22276771.6 23335609.8 50769418.9 21192330.3 20227716.4 20657517.8 23000602 25254005.3 24975480.7 23908981.5 24612663.7 22858445.2 20713145 0 22477932.2 20573914.1 21362602.8 19997974.4 22344048.1 20537312.6 24880504.4 22597445.3 35642889.7 53396518.2 59952130.2 56818746.8 60134160.8 34263420.5 28984344.1 21817048.5 23647898 25583894.9 24555826.3 21062951.8 27012154.7 25241238.9 25881006.4 24961744.8 24927563.7 22555558.6 27173869 28899398.4 25019215.5 22801847.2 23587258.6 21813457.7 19546407.8 20663625.2 22298465.2 46397863.3 36433645.5 19433535.7 20702335.9 19570513 21549196.1 24327162.6 23269311 20741536.7 20417811.9 21017513.6 22879773.3 21278370.8 20211543.5 23393609.4 19902593.4 24258246.5 21528628.6 20060030.6 19723447.9 22919221.9 24337683.5 23666566.5 51772315.4 51983827 44928024.6 45619377 45619794.7 49630632 20704546.7 27373316.2 19656047.2 19045370.8 25203921.9 20387842.9 20658217.9 18535677.8 22102416.9 22774216.5 38060187.3 21690099.3 22412173.1 20923830.5 20488523.2 17535668.2 23169719.7 20594209.4 21890704.8 25831728.7 48589661.8 45279614.5 19936312.6 22051261.2 25965765.7 20473559.2 19364775.7 20801789.9 19440719.4 36363402.6 20517861.2 21155896.5 0 21345588.2 21696251 20667503.8 23555569 25565906.4 21500256 27326441.4 19088782.3 41923778.8 44432462.4 47692921.4 20055541.4 448.6662_57.2 C01024 Hydroxymethylbilane M+ACN+2H Unique InChIKey=WDFJYRZCZIUBPR-UHFFFAOYSA-N 448.6662 57.2 4 448.7329_74.9 0 6420679.1 4038120.3 3306915.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5730742.3 5896738.1 0 0 0 0 0 0 1417937.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4152502.4 3802082.6 2266406.9 18970274.1 6106634.9 5696786.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5653990.3 5593686.1 0 0 0 0 0 0 0 0 0 0 0 0 0 4798301.4 0 0 0 0 0 0 0 3782045.3 3700156 2367041.8 919735.9 4227928.3 4010966.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3083954.9 0 0 0 0 0 0 0 0 0 8386895.1 0 0 0 0 0 0 0 0 0 0 0 0 7608047.4 7794175.3 0 0 9594649.7 720304.7 0 0 0 0 0 0 0 0 4149588.3 0 0 0 0 3092522.7 0 0 0 0 0 0 0 6969803.4 1379669 0 0 0 0 0 0 0 0 0 0 0 0 0 4090867.8 0 0 0 0 0 0 0 5241101.8 3165514.9 528964.3 1753404.2 4394706.9 4289310 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7516821.8 6205912.9 0 0 0 0 0 0 0 0 0 0 0 0 5255680.3 0 0 0 0 0 0 3204305.8 2771407.9 47593.9 0 448.7329_74.9 C20008 Hoffmanniolide M+H+NH4 Unique NA 448.7329 74.9 4 448.7391_53.8 0 8572223.8 11589198 17248924.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8228253.2 4861600.8 4140922.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15479740.6 11026324.6 13826475.2 21150557.8 10152797.3 7819192.6 0 0 0 0 0 0 0 0 4768838.1 0 0 0 0 0 0 0 0 5021440.6 0 0 8658039.3 16796771.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6573541.8 7400060 6178920.9 9918640.1 11724057.7 7414154.3 0 0 0 0 1779784.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12391678.4 0 1508068.6 3220843.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7899119.4 10478128.2 14460194.2 23697765.7 5931834.3 6072636.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7606258 7594577.4 0 15665593.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8001078.1 12239077.9 7208656 8714595.8 16040226.9 9451588.9 0 0 0 0 0 0 1637440.1 0 0 0 0 0 0 0 0 0 0 0 0 0 8099077.1 6094178.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6085758.8 8501938.6 14416032.9 0 448.7391_53.8 C06503;C20008 Hydrogenobyrinate ac diamide;Hydrogenobyrinate diamide;Hydrogenobyrinic acid ac-diamide;Hoffmanniolide M+H+NH4;M+H+NH4 Multiple NA;NA 448.7391 53.8 4;4 448.7558_55.5 16724321.3 25689053.4 20276162.2 22687137.3 21189455 22989008.3 20664216 20142570.9 21939554.9 22105310.5 18990937 20829016.3 20372080.5 22252122.9 20180943.2 22003578.3 21490354.7 21913895.8 21244961.6 20525316.6 21669883.8 23853676.8 22502960.3 19412429.1 21783614.1 17780792.4 20291978.7 19133455.4 21280892.7 24218601 20801563.3 23555900.4 20521576.3 20770565.1 21756810.7 21167157.8 20694871.9 20692807.9 19628900 19917442.4 22875370.2 23714672.6 22135637.8 20953049.9 20284290.6 20491883.7 20123217.2 20278507.3 14961293.5 14895371.1 19528434.1 27062927.2 18604237.8 23891944.8 21384663.8 20212125.8 20302815.4 20051110 22708986.7 20824012.5 20363787.1 18463737.3 19918030.3 20018158.1 20167870.9 20380416.6 22640748.3 19676400.3 21381068 20616167.9 19666702.8 20195099.9 19887748.3 20717825 23187093.7 15931438.4 21830184.7 20984511.1 20700361.4 20725457.9 21201558.5 20653800.9 22789586.9 21457593.6 22202183.4 20405722.4 20943974.1 20236897.8 21391607.1 20383893.8 21586065.3 20919527.8 18615529.6 23068763.2 21995673.1 20951006.7 20483845.1 17997852.1 16527095.5 27483680.7 25115950.2 18036608.3 21376492.5 22716621.6 21254306.3 19401531.1 20489131 19332726 22126587.6 20734259.5 21492917.1 20445937.3 20567130.1 20500294.2 20405970.4 20573746.5 22459842.3 20231406.5 20144194.8 21184780 20781367.4 20092791.9 21972300.9 13805831.3 20797877.6 20468882.1 25635618.3 21163430.4 20367163.5 20416694.9 19540857.3 20632556 20930226.7 20923596.9 20633139.3 19945811.7 21698148.3 0 20971513 20483627 20103012.7 21350360.6 20957434.5 21550331.7 20495449 21328870 27784536.5 20224778.5 25129162.4 30484418.9 19959297.9 15240867.7 21353613.3 19998299.2 15947728.3 22496584.7 20541325.5 19881601 18731901.2 21939609.6 20951466.3 21100712.6 21031255.9 20043872.3 21026054.6 21809354.9 21496992.2 21354822 21385901.5 21823254.8 21086409.3 20963754.7 20887308.2 18990897.2 16663488.4 21325107.8 21273370.3 20585987.1 20802898.2 20927619.5 20328505.8 21148693.9 20583775.5 21910057.2 21045890.3 20370804.6 20325588.9 20784120.5 20033449.3 21432188.9 21385139.2 19903797.3 20885849.1 20419330.6 21762293.6 22360567.9 22155176.1 17925947.2 23010352.8 23635878.6 15602611.9 16845830 20364872.8 24111025.5 20479546.5 22022739.6 22204911 21085142.9 20863032.7 19668582 20586125.1 21433158.6 22084765.2 21903475.9 21017111 23131266.2 21405350.7 21330314.5 20657998.1 21224280.9 22953173.6 21574296.5 22870971.4 20264157.5 20213121.1 21159718.8 23117668.4 20361405.1 19738774.5 20170889.2 22358467.7 17674560.1 21982489 21942161.2 0 21076066.6 21324813.8 20361403.9 21109955.6 22023881.9 20434309.3 22941872.5 21209908.5 20104554.3 17558332.4 13855112.5 21351557.1 448.7558_55.5 C12753;C14057;C17042 Troleandomycin;Triacetyloleandomycin;Leucomycin A4;Ophiopogonin D M+2ACN+2H;M+2ACN+2H;M+ACN+2H Multiple InChIKey=LQCLVBQBTUVCEQ-QTFUVMRISA-N;NA;NA 448.7558 55.5 4;4;4 448.8406_60 3956631.4 23019094.2 4515439.5 4662282.5 0 0 0 0 0 0 0 0 0 6515026 0 0 0 0 0 0 0 0 0 0 0 3750673.4 3612931.7 0 0 0 0 0 633060.9 0 0 0 0 0 0 0 0 0 0 4609113.7 0 0 2169322.8 0 4005150.5 4926273.9 27014965.6 26723973.8 6485225.9 8018727.2 0 2240209.8 1037495.3 0 0 0 0 2311488.3 5822152.9 0 0 0 2155447.2 0 0 0 0 0 4904238.3 0 6252340.3 5817571.2 0 2324836.1 0 4262383.2 1151008.5 1208577.4 0 0 0 3885648.9 0 3900375.9 0 5391398.5 3416512.7 0 0 0 0 2741377 5442482.5 6014484.5 5981254.1 31609365 24877333.8 4625215 4100080.1 0 0 0 0 7750964.6 0 0 8598868.3 3710376.6 0 0 0 0 0 0 0 0 0 0 0 4056828.3 0 0 0 0 0 1670013.1 0 1627399.6 0 0 0 0 0 0 0 0 0 0 0 909613.2 0 0 4007795.5 4145799.1 25474285.6 21716086.5 3985069.1 8812955.5 0 0 48526.1 0 0 0 0 0 0 0 0 838537.9 0 0 4283323.6 0 0 0 4173875.6 0 0 4610050.2 7843306.7 0 0 4430228.8 0 0 0 787464.4 0 0 0 4498494 4629671.2 0 6087650.7 0 0 3412329.8 0 0 0 0 5319372.9 6191861.3 31196818.2 25593430.3 5440812.9 4895314.3 0 0 0 0 0 0 0 2465286.9 0 0 0 0 0 0 0 0 0 0 0 0 5588898.5 5747975.3 0 0 0 5547641.5 0 0 0 1778227.1 0 0 0 0 4450609.4 0 0 0 0 0 0 5510261.2 5303222.3 27145152.8 0 448.8406_60 - - - - - 448.8406 60 4 448.93_49.3 8343835.3 16180251.2 17968779.2 18114309.3 10587474.3 11863603.6 15696680.4 12826672.8 10605256.9 8206855.2 14515229.9 12322098.1 12740001.5 10676789.1 15137350.6 14498877 10728316.6 11541084.8 12046282 11458746.1 9418978.3 10006238.7 13355297.7 14738698.8 14733004.3 16877173.1 16405899.4 17460786 10028564.5 12492282.3 12875165.6 13146271.6 12051429.9 9190678.6 7999233.1 8539039.7 15079615.1 10930858 15824995.3 12497960.7 9646398.4 12884739.8 12281364.5 11878624.3 8027834.9 10456074.2 11667813.7 11561840.4 14497754.7 16181956.9 17081055.7 12850685 7955860.8 7941633.3 13827869.2 11915438.1 15128746.1 14600079.2 12796051.3 13526032.9 13534816 13032869.7 14228236.7 11398312.4 11327004.6 12640303.9 14488142.1 13439168.4 13195263.7 12893430.2 14178409.1 11970401.9 11538222.6 12782659.7 11681359.2 9148661.7 7972588.4 10783689.7 12287477.4 15151059 10682536.6 11098964.1 7085126.8 8789752.8 11827134.6 14481206.5 12116206.8 7605020.1 13746954.3 15141972.5 13139980.4 10954610.9 22472937.9 13815315.3 14665487.7 11133594.4 10637502.3 16911759.6 16089350.4 15028384.6 15982915.9 16393739.1 16304146.3 10737355.2 11495523.5 12549541.3 15285863.9 15104166.8 13387875.5 9881364.5 12963021.9 9436489 12521094.5 13727559.1 12710523.1 8804498.7 11167961 11695292.3 10765684.3 13954322.1 12096705.3 11827584.3 14804054.9 20048697.1 10531204.4 9059874.7 4839016.9 14217019.1 12838158.9 12209714.1 14434669.7 11980712.8 14082544.5 12150628.2 14185098.8 6832846.9 12042978 0 12355096 11939943.4 12927454.3 10300552.3 13340560.6 11678462.3 8616012.7 8177675.4 14300274.7 12389836.4 13859913.7 15667179.2 11569319.4 14493849 13712038.3 12172821.7 11143277.6 15604082.3 15740382.1 8648875.9 18591525.6 12208146.4 12077687.4 14047711 15173686.9 12179223.2 15244303.5 8910296.4 9341274.4 8678128.4 10161832 12941705.7 9647177.4 12892519.5 14213582.2 14828685.3 19566155.9 13349156.9 11194303.6 11740917.2 8092359.8 12580206.3 10625719 10043915.2 11075549.9 10787148.2 13489780.4 10737943.5 9509215.1 15436479.2 9491801.2 13958443 12283976.3 9723329.3 9431574.5 12805906.5 10726025.7 11795675.7 16940596.3 16392970 16698554.7 16528563.5 16863699.6 16158725 11878494.9 11738225.6 10932180 12176027.6 10365799.9 10616443.8 12998440.4 10508215.5 10237344 10788944.9 14253406.7 12920033.2 11960859.7 11420937.2 11091837.7 7290212.1 11839921.5 12497580.3 11756055 10264776.4 16353012.2 16040497.5 10878365.9 11836366.9 13028194 10626812 10620536.5 10989871.9 7779039.6 16827451.6 8728819.2 11417772.2 0 11818522.7 10662259.5 10944701.7 10607380.1 12218919.3 12331802.4 14173665 12197429.6 19810723.6 17802283.5 17753031.2 8147640.2 448.93_49.3 - - - - - 448.93 49.3 4 449.0103_67.1 3519257.5 6778840.5 9798961.8 0 7196833.6 0 0 7401217.2 0 0 1992415.3 0 3557589.1 0 0 7675634 12786725.7 10289743.2 0 6959490.9 0 8552382.2 0 0 0 1580782.6 4439296.5 3528222.4 4534693.1 0 8472074.4 5388616.6 0 0 0 0 5106063.9 0 13012562.4 1237576.9 0 0 4321150.2 3276698.5 0 5401324 3815759.7 4995702 3246669.1 0 6052456.6 8549139.3 14972141.9 10764824.3 1793591 0 0 4988518.2 4987449.9 6068320.6 4674670.8 0 0 0 8459707.5 0 4911213.6 0 0 0 0 0 0 0 0 0 0 8748597.2 6007205.3 2310416.3 7188239.5 0 10517599.7 0 0 6192522.8 6878208.2 0 6070935.8 0 0 4761780.5 0 0 0 4160776.2 0 0 0 6478648 7352848.7 0 7857252.2 0 10891890.1 0 0 8156796.8 0 3486291 0 0 12424445.9 2866024.6 2036592.7 0 0 0 0 0 3163608.3 4747543.4 0 6784770.9 3666865.7 3155893.9 5960742.5 2812717.4 0 0 0 0 4127301.8 8157349.6 0 5311924.8 0 0 1259164.8 0 0 0 4424422.1 5776498.7 5089837.1 6370721.4 4915664.3 0 14296689.6 7426542.9 9182071.5 0 0 0 866404.1 0 0 0 0 8076424.8 0 0 0 0 0 0 0 0 7864294.8 0 0 0 0 6800025.4 0 0 0 5322469.3 0 0 4403349.9 0 0 0 6762373.1 5406738.5 0 0 0 8085428.7 2379301 3640390 4473662.5 7822298.5 0 0 0 490201.6 6916681.9 6231445.9 0 0 0 8496953 10004642.8 7761280.9 9410553.2 3001317 0 6510062.5 0 0 0 6557901.4 2932109.9 0 8758121.3 0 1847320.6 0 13671577.8 8229317.6 8577333.6 0 3414895.1 0 0 3157794 0 13897174.8 0 5230837.2 0 2710189.5 0 0 8858681 0 0 0 0 4440180.1 3056703.8 3560824.9 0 4479661.7 0 449.0103_67.1 - - - - - 449.0103 67.1 4 449.0907_61.5 6257285.6 0 2000391.9 2160163.4 8158321.9 6387461 7240365.1 6725782.1 6051794.4 5277519 8289724.9 7461113.4 8628033 6979795.2 7995083.2 7597271.4 6981775.1 6229040.4 6299330 6588764 6279070.4 6634616 7851686.5 8390500.2 7039927.2 1672294.5 1435071.3 5451221.3 6922788.5 5515931.9 7216337.5 6471925.6 6767313.8 7287123 7158470.1 7575403.4 6585397 7149675.8 7002352.5 7291937.8 7911816.2 6480079.9 7077980.8 10592225.7 7756487.2 9606075.4 6844325.6 6988119.6 1733453 1787733.1 0 0 1636277.1 1702204.1 6801321.8 6726348.5 7045359.2 6649007.8 8625907.6 7658776.8 6589367.8 11484408.1 7458461.3 7221374.4 7294966.8 8256808.2 6924552.5 7647175.1 7409271.8 7159413.5 7151946.1 5965351.8 6018396.4 6878966.1 1624377.7 0 8277573.5 8236985.8 7102529.8 7210820.5 6717078.8 8852100.7 8812179.1 7233008.8 7846848.3 7245003.3 6063549.6 7758234.3 6222710.7 5933825 8613453.6 6288476.7 4076339.8 7801726.9 6738191 6973941.7 5444121.4 1903866.2 1784162.2 0 0 0 652109.6 6122702.5 6456978.4 6789077.4 7515051.3 5297600.6 7547740.2 7459890.1 8327325.1 7818890.2 7190883.9 8257824.5 7612567.4 6311967.2 7414657.3 6944329.6 6452252 6778532.3 7724510.7 7958854.2 6279386.1 824451.3 7515916 5767038.2 7107540.6 7046402.4 7320709 6637287.2 7001591.7 5557044.2 7232498 6827917 6640912.2 7762916.2 7407636.6 0 7069333.2 9215556.3 8084136.4 6114564.3 7689968.6 8735743.4 6505160.6 8500481.3 1068923 702814.3 0 0 1725448.2 4096402 11361992.4 6419462.1 8456900.3 4349682.9 7046706 6573595.9 4374211.1 7339284.4 6412686.1 6415557.6 8616135.4 6642872 7291431 7161536.8 6296848.8 5789254.1 6493935.6 9004963.3 7778021.3 9330489.5 7445335 0 0 8213936.6 7032631.4 7070771.2 6200210.1 7027773 7395309.9 6129472.9 6593541 6772957.2 5379608.3 6327845.6 6266188.7 5504117.4 7232919.2 6451151.9 5186471.5 7733314.9 9394637.6 5231455.9 6133389.5 7295236 639792.4 969319.8 0 0 0 0 6295307.3 8926531.5 8094978.8 7969003.4 9034114.3 8731765.3 7197615.9 7550582.5 6455763.5 8242409.3 5213546 7344666.3 6570968.6 9411833.2 6729867.9 7227645.6 6147933.7 7206572.2 6304567.2 7500237.8 0 0 6994134.4 5998084.5 8095158.4 7930541.6 7180996.3 6285541.5 5946245.1 849034.1 6378929.9 6567061.2 0 5559771.9 5424775.8 5855525.4 5445168.1 6858826.4 6480511.1 6693957.4 6715919.2 0 0 0 5925661.9 449.0907_61.5 C07317;C10952 Sulfinpyrazone;Sulfoxyphenylpyrazolidine;Rimsulfuron M+2Na-H;M+NH4 Multiple InChIKey=MBGGBVCUIVRRBF-UHFFFAOYSA-N;NA 449.0907 61.5 4;4 449.2841_68 952006 3508204.2 0 0 1544338 2200267 0 2657960.7 1661504 2088019.9 974395.4 2059143.6 2417630.8 1546107 1496535.6 895137.4 1207944.9 1730247.7 1616391 991302.1 1692820.3 1719918.4 1134168.3 1823375.5 2400362.9 0 0 1370997 1153124.7 2022741.3 1606069.5 1228375.1 839370.6 1634604 2809213.3 2416172.6 1285951.5 2194593.3 1140338.4 1225293 2006996.9 1240668.4 1439396 1293432 1688168.3 1879600.8 1273973.7 1583685.6 0 0 1015255.5 0 0 0 1497439.6 2019344.4 2250473.5 1930336.4 2801071.5 955309.3 1593779.2 0 1756749.2 2404277.3 1750352.8 2360459.8 2065125.9 1261981.3 1610099.7 1845756.5 1382859.6 2031462.8 807553.3 1976973.9 2335153.5 0 1216133.2 1222505.3 2082314.4 2268093.7 2350641.2 1399973.2 1811880.9 1434918.1 964797.5 929578 1194366.7 1099030.6 2029533 1121810.3 2369635.1 1292403 1064808.5 999946.1 1035461.8 1590971.1 2771073.8 0 742318.2 2006437.3 707927.8 2409080.5 0 1564344.8 1314777.2 306793.5 1702328.2 1141307.3 1170208.4 2370250.2 1915452.3 1564015.8 1485523.7 1723668.1 1589657.1 1290126.7 2017218.1 1007179.1 1132351 1232627.4 1600489.2 2391317.2 1363370.4 0 1849896.4 902146.8 2325191.2 1845123.5 2037521.9 1380238.2 1876561.7 1819685.3 1643069 1053478.7 1678667.3 3938609.1 1642752.5 1650515.3 1299565.4 2244015 1268778.3 1147545.2 2192551.9 1903434 1815368.5 1771211.5 0 2031190.8 1382720.3 1586002.3 3675240.7 0 2363670.6 2210991.9 2022360.3 1882076.5 738928.6 1027758 724928 1027594.6 1512788.3 1044200.9 1150304.3 1419248.6 2169645.8 1789968.5 1367103.6 1343713.1 1624721.8 2161804.2 1534236.9 1539936.7 1044973 1322931.7 2370539.6 1795255.1 1864648.7 1731082.2 1710864.9 2280388.8 2040638.8 2114814 2002580 1177098.4 1323232.3 1425140.8 1998781.2 1861070.5 1759648.9 1795198.2 2314858.9 1917374.2 1641112.7 1680854.8 1044861 1771584.3 3440855.9 2586685.6 0 2218198.1 0 0 1715327.7 1703912.1 947422.1 2018224.9 1830969.4 1432512.7 0 2132656.8 1443432 1482271 0 1567592.9 1174335.5 0 2067034.9 1558754.1 985786.6 1560799.6 1323669.3 1376078 0 1061119.6 1282256.6 1774431.2 1181350 1886830 1635827.4 3998752 1857660.7 1296956.8 2766890.9 1399521.7 1544317 1046031 1992952.2 1822929.9 1241657.8 862560.1 1838646.6 1034189.7 2052002.1 1177610.1 767655.7 0 1804076.5 449.2841_68 C01591;C07035;C09390;C13764 Leupeptin;Guanadrel;Cephaeline;Gallopamil M+Na;2M+Na;M+H-H2O;M+H-2H2O Multiple NA;InChIKey=HPBNRIOWIXYZFK-UHFFFAOYSA-N;NA;NA 449.2841 68 4;4;4;4 449.2845_20.4 653402.9 918606.2 0 0 1642843.6 1151962 0 1139720.1 1884360.5 480867 0 421163.3 872117.7 690120.4 1312512.8 976449.3 367619.7 2907984 1373830.7 1326028.9 393948.7 675945.5 547612.9 1576687.5 248153.2 0 0 1401758.1 1824077.4 630420.6 421726.4 92852.6 0 411452 563737.3 560180.1 350217.2 477358.8 142412.6 884466.2 313805.9 1562206.3 195747.1 572841.9 1219976.6 393658.7 0 0 0 0 0 553250.8 185684.7 0 594996.4 691226.5 632746.9 563200.8 441011.7 735017.1 176530.6 1025942.9 400727.1 641872.3 577427.2 1190865.4 308336.8 782699.9 0 0 289976.5 527590.1 1208508.4 347074.8 689791.1 0 1341200 285545.3 366445.7 740159.9 647291.5 497291.3 520909.8 678468.6 2028056.9 4169635.1 1090145.5 2464706.8 1342541 996848.7 569727.4 316759.9 945896.9 804660.7 254667.2 0 1101209.4 0 211994.5 133284.9 365696.3 358694.1 0 682460.5 512080.7 358021 817628 819418.6 571907.2 479598.8 790257.8 385048.1 694922.9 728781.1 573514.6 364266.5 316941.3 600548.1 461094.1 489926.5 676043.2 584036.8 893341.7 0 1684932.8 508068.6 230751.5 1165758 1545232.9 1131344.6 0 562223.2 605694.4 698422.5 352168.2 787829.2 3793789.7 4307981.3 750148.4 796270.3 591824.9 825091.6 469339.4 443114 358403.6 789382.1 531540.6 1438782.8 304710.5 622630.2 0 0 911348.1 1058136.8 4146271 508544 550936.9 1234517.3 1160064.8 684475.4 512164.7 450185.6 895122.3 245889.9 499029.7 211246.9 236725.1 64404.8 0 2801612.2 496123 934360.3 475141.6 790245.4 1617998.9 103678.6 600964.3 844138 418306.4 331172.9 406927.5 1230810.6 698145.2 421434.6 506273.6 452465.2 215724.4 1330275.5 1056319 836240.4 367435.6 858878.3 465334.3 1144422.6 251444.5 661262.4 1408678.2 322917.4 0 463293.7 0 0 3793026.7 283457.8 361544.2 0 365356.2 465332.9 0 364909.8 492101.2 594207.8 3268832.4 1099756.7 325606.8 0 0 876522.2 648011.7 613435.9 562315.1 328997.8 0 324045 0 1052286 0 0 1154011.1 1618821.4 0 933441.8 1226690.8 0 461444.4 645837.2 980402.6 318430.8 894145.6 457385.6 530081.9 662356.3 1016161.3 0 0 0 653574 449.2845_20.4 C01591;C07035;C09390;C13764 Leupeptin;Guanadrel;Cephaeline;Gallopamil M+Na;2M+Na;M+H-H2O;M+H-2H2O Multiple NA;InChIKey=HPBNRIOWIXYZFK-UHFFFAOYSA-N;NA;NA 449.2845 20.4 4;4;4;4 449.3091_30.5 1434775.2 2054277.6 0 1106075.1 0 0 0 1788862 0 0 0 0 689628.6 0 0 3142409.7 0 0 2439631.2 0 2636844.4 0 1391343.2 8822283.8 0 0 1603520.2 0 0 0 0 0 0 4053829.3 0 0 2271604.3 0 7746029.7 1042015.9 0 0 0 0 0 1210770.7 2618352.4 0 0 0 2045311.1 2210488.9 515109.1 0 0 0 0 0 2761889.6 2673275.6 67599.9 1111988 0 0 0 1299136.6 0 1942449.9 0 0 479400.7 951353.1 2481286.5 0 0 0 4176801.4 3748162.7 0 531845.7 0 3111428.7 0 0 0 0 0 0 3207437.3 0 7760414.4 0 5611286.1 0 0 0 0 0 0 2612515.9 1830243.1 382187.5 0 7424554.4 1379584.4 5586908.7 0 0 0 0 0 1536912 0 0 0 0 0 2357416 1847594.1 0 2182872.1 0 0 0 0 1998430 0 0 0 0 0 3016367.1 8492185.3 3120106.7 489488.6 2185163.8 3204970.6 0 3366769.2 1168058 1128006.6 0 0 1492601.8 0 0 0 0 1941468.6 1974416.6 1671031.9 0 8816414.2 2424321.8 0 1686924.9 3475994.9 2499606.6 1271592.2 0 2239435.8 805974.1 0 1183408.6 7758062.4 0 246578.8 0 0 6437740 3250438.2 5907266.6 3100939.5 0 0 1066335.7 0 1373838.4 0 0 0 0 0 1242457.2 1886517.9 1160949 0 1402048.8 0 876078.8 3498015.7 1825049.1 2911842.7 690677.5 0 0 0 0 2944548 2745285.2 939730.9 0 0 0 1014332 0 8655674.5 2719078.6 4608124.8 783497.8 2144776.4 3444281.6 0 0 0 3231312.5 3472991.2 0 0 0 0 5267904.7 0 657244.3 0 0 2005708.6 0 0 0 0 0 0 0 0 0 555673.9 0 1432814.6 1061995.5 6328935.8 0 0 0 0 0 1719923.7 449.3091_30.5 C10571;C18043 Aspergillic acid;Cholesterol sulfate;Cholest-5-en-3beta-ol sulfate 2M+H;M+H-H2O Multiple NA;InChIKey=BHYOQNUELFTYRT-DPAQBDIFSA-N 449.3091 30.5 4;4 449.3263_27.7 0 0 0 0 1851893.2 2474737.3 0 2296387 1692970.1 1662318.4 0 2880808.6 1704834.8 1652533.1 1776332.1 0 1597390.1 0 0 1546348.2 3570511.9 2434913.7 2258743.5 0 1142110.4 0 0 10228390.6 0 1562990.1 0 1484740.2 4623708 0 1337423.3 2632534.1 2427629.8 0 3394672.1 2600647.2 2138077.6 3236472.2 1486670.6 0 1871310.7 2106118.1 0 2910797.3 0 0 0 0 0 0 0 0 0 0 0 2638491.9 0 0 1017190.8 2985062.5 0 3147643.5 488989.2 0 0 0 1598885.8 3563674.9 2036533.2 6087659.1 0 0 1756414.1 2467995.5 0 1490586.6 0 1581850.7 0 2475405.9 0 0 1181949.1 0 3468017.3 1809607.8 0 0 0 5785667.3 0 0 0 0 0 0 0 0 0 0 2269013.3 0 0 0 1636258.4 704355.9 2333367.8 1848179.6 1813048.6 0 0 2116135.9 4697642.5 2069183.1 2906562.4 2702397.4 809922.8 2216124.5 2300787 0 0 737788.7 0 1873260.7 2368790.2 0 0 3411435.8 2251454.3 0 1126418.6 0 0 0 4006523.7 2915330.3 2600645.7 1415130.2 7973640.5 802166.4 0 1892541.8 0 0 0 0 0 0 8268532.3 0 0 0 539798.5 2036406.6 0 1063116.2 2156450.5 1580787.6 6623284.6 1419937.4 0 4149471.7 1578001 1808054.6 0 2165017.8 0 1436757.9 2419248.4 0 0 1758978.3 2018139.2 0 2500935.6 0 4310074.8 2578423.7 1874684.5 1487380.3 0 0 2266609 1864967.6 2463246.3 1852448.9 2200764.5 1917901.4 1787997.1 2598042.1 0 0 0 0 0 0 0 0 0 3857837.3 1585607.6 0 2919434.5 4075571.3 0 0 2037508.5 2804895.4 0 1691899.5 0 0 0 0 0 2598142.4 0 0 0 0 3439080.7 4921449 1855232 0 185513.9 3322769.9 0 4010294.1 2437848.3 0 0 0 1365032.1 0 946770.6 2566319.5 1508126.8 606521.2 2005076.6 0 0 0 2013935.8 449.3263_27.7 C08890;C08896;C16495 Convallagenin A;Digitogenin;2-Deoxyecdysone M+H;M+H;M+H Multiple NA;NA;NA 449.3263 27.7 3;3;3 449.3371_30.2 0 1463048.3 8020157.8 10036905.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8718415 11947244.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10307781.1 9607073.1 3845844.3 3573604.1 10532112.3 11344372.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8442733.2 10983109.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7583579.2 10463333.7 1900175.3 3876249.6 7474830 14147397 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10510562.6 0 0 0 0 0 0 0 0 0 0 0 0 0 1646124.3 0 0 0 0 0 0 0 0 7952827.2 11039246 4048389.3 4025383 5468095.4 9811675.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9547900.5 8347614.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8438178.1 11235036.1 0 3344137.3 9286148.6 11928396 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11085429.9 11720997.8 0 0 0 0 0 0 0 0 0 0 1288811.4 0 0 0 0 0 0 0 0 8403118.2 10227561.9 4135670 0 449.3371_30.2 C08669 Cassaidine M+ACN+H Unique NA 449.3371 30.2 2 449.3462_26.8 3945684.3 3675731.7 0 0 4502852.3 4074416.9 10653892.3 5593284.2 5605951.4 9402718.6 28619871.5 7985914.9 4201522.2 3551512.8 6958224.7 4074706.4 4146799.1 6018160.2 3972513.3 6413593.7 4954666.4 13501100.4 9196173.1 12369636.2 4393402.2 0 0 16328010.1 3658137.5 3562440.2 4393268.4 4895619.7 4865006.3 34897014.4 4955162.2 9620413.4 7302917.6 15874231.2 7950750.5 7008609.5 1308000.7 2644299.5 3894276 6442603.5 8332462.5 8059704.1 4303714.9 6375615.7 0 0 8634485.3 3939500.3 0 0 3861031.3 2581928 12594770.4 3648577.8 10179597 7606051.3 3554596.1 34939682.1 6875490.5 5388583 13836206.5 5671980.8 2568112 13143120.7 10104910.7 15082558.6 3391569.5 13657822.4 4206146.4 5691602 0 0 9300555.3 4690406.3 5179572.9 4057426.4 10605699.2 3802609.8 4638739.1 5726318 3750094.2 2950218.4 4866387 6063002 5632217.2 4714241 17209017.9 4875551.7 27407646.4 11088947.3 3045293.1 5544835.1 4409554.7 0 0 5708816.7 2563578.8 0 0 3082348.5 5180311.1 3782665.6 9758212 8494093.7 2078637.4 7566194.4 20037878.9 8220490.2 6934481 3274971.2 4933775.2 10900790.6 5081857.2 18742833 7499369.3 2622067.5 4591164.3 6982291.8 4663941.9 0 1915130.4 10042609.8 1680940.1 12737432.9 4363997.1 7290334.9 32408018.1 5772690.1 5048141 8971020.2 4652171.9 15208706.1 15647755.1 0 2242783.9 2557359.3 5676385.5 6479741.2 4207242.4 10442872.5 5137893.2 6608591 0 0 1249972.3 4347875.3 0 0 1905227.2 20316895.9 3404002 189521.8 5704192.5 7042142.1 5364998 6035352.1 5914605.5 3585272 22027197.6 5220354.8 20677459.2 9834571.7 5866070 3319916.7 0 4300301.2 11118302.2 24608763.3 9320584.2 0 0 2463347.8 3837798 5103262.5 8642520.2 5578958.1 4780774.1 11889695 6944099.2 7106542.2 7097557.6 3942181.1 11129689.6 5068721.5 8730091.5 6588593.7 1686992.1 3097836.2 15433711.6 5194139.4 6128505.5 8613190.7 0 0 8324717.7 6393629.6 0 0 4681109.1 10314360.4 8578196.4 5508816.2 2631842 19099746.3 8187765.4 7487306.2 4234873.1 3742330.3 4362285.9 5617698.6 2700539.2 30670579.7 5652056.7 16547214.8 5003113.4 4624034.6 4753128.9 3117767.8 0 0 3343618.2 8149635.5 23925545.8 4139325.3 4987334.3 7671630.9 6374828.1 8967462.1 5460565.5 24244544.3 0 4482275.6 2545457.2 11605509.8 3969513.3 3425037.2 5729623 4916059.1 3237991.6 0 0 7312758.8 9852159.4 449.3462_26.8 C05849 Vitamin K1 epoxide;(23-Epoxyphytyl)menaquinone;23-Epoxy-23-dihydro-2-methyl-3-phytyl-14-naphthoquinone;23-Epoxyphylloquinone;1a7a-Dihydro-1a-methyl-7a-(371115-tetramethyl-2-hexadecenyl)-naphth23-boxirene-27-dione;Phylloquinone oxide;Phylloquinone epoxide;Phylloquinone-23-epoxide;Vitamin K1 23-epoxide;Vitamin K1 oxide M+H-H2O Unique InChIKey=KUTXFBIHPWIDJQ-LKUDQCMESA-N 449.3462 26.8 4 449.362_25.8 2547135.3 0 0 0 4220060.4 7943927.4 5836272.7 4791474.3 7644081.3 10312332.8 4765849.4 5699422.6 2503325.8 2602618.4 5146110.5 3905037.8 3858129 5963074.6 6830725.6 4617231.9 9605301.7 7544757.6 4998962.3 4141662.9 4997176.7 0 0 12987816.5 7677785.7 4980656.3 5160549 4917417.9 7340509.5 5770450.2 3123880.3 5862211.8 5018217.9 4954233.2 6486553.2 4796725.3 4507504.6 6826869.7 8887313.3 3302607 8052243.6 8826535.3 5270474.8 6927689.7 0 0 19717225.2 0 0 0 4464576.8 3733327.7 5508487.2 5903617.7 4271565.1 6206027 1859422.2 6654610.7 5050960.1 3254003 1921121.5 9967725.2 9036076.9 5314132.7 8657307.9 6059796.3 7079314.4 5358676.2 6702406.9 1577500.6 0 0 0 9303789.2 10230467.2 6844124.9 3288169.5 4437473.5 2735411.4 4481039.3 10193446.3 5777950.6 10596779.3 1005590.7 5180793.7 5314253.5 3023127 5250493.7 9044229.6 0 7581280.3 10446702.9 12247399.9 0 0 0 0 0 0 5097029 9165279.2 5211493.6 4757534.2 4557634.8 8488055.6 8820478.8 4097188.7 5535847.5 6746403.1 3664691.4 12001143.7 2347760.5 9719270.3 4700854 4822528.1 10819718.7 1841459.4 8589648.3 9202733.7 0 8403142.1 5545856.3 3190606.7 6178256.4 5968073.9 5904986.2 0 13051919.6 5546196.1 6877906.9 3882482.9 5821563.7 2810741.2 0 9301586.6 5748183.8 5993597.2 5281333.6 2197389.9 2159108.5 7797995.3 5844540.7 0 0 2361642.7 4727704.5 0 0 8992632 0 5180829.2 3938104 4814115.6 5681669.3 6178320.9 4921792.7 6041741.4 5985134.6 3565760.5 7164236 0 6849290.6 7984619.2 4043625.2 16873655.7 3559978.5 5289286.6 4619294.4 6035235.2 0 0 3394975.1 7040983.8 3398457.5 5445247.9 5802732.4 16424523.7 3980607.1 3542123.7 5482480.1 5256542.8 3213427.2 5731143.8 4769596.8 2234785.6 5094421.3 4621087.5 3333970.2 10974889.8 5607862.4 8295726.3 4417204.5 0 0 0 3510023.5 0 0 6312440.8 13801723.8 6930930.6 6051759.1 5950435.4 3783570.5 5463458.6 5252102.5 4924823.9 6490277.9 9049361.2 4618393.7 6759979.6 4089958.5 13715282 4215189.9 4025605.9 10773465.8 10396347.7 6043552.7 0 0 12994862.6 5456545.2 2547073.9 4222075.1 4565737 5371696.3 5382680.2 10008460.5 2499268.4 0 831985.3 5383804 3344868.2 4971849.1 5114341.9 5992333.5 3534630.2 7141232.8 4828764.3 0 0 0 4133259.1 449.362_25.8 C15791;C15793 Teasterone;Typhasterol M+H;M+H Multiple NA;InChIKey=SBSXXCCMIWEPEE-UHFFFAOYNA-N 449.362 25.8 3;3 449.9104_68.2 2390666.7 0 1386599.2 2177508.8 2366267.7 1944994.4 2846681.5 2246593.1 2921591.8 2774935.6 4832880.4 3976449.4 2872442 3654871.5 2732627.2 2778589.4 3360928.8 3123565.4 2572929.1 5729826.4 8650294.7 2183140.9 2775730.9 2764750 3133215.1 1743801.4 4040636.2 2127086.8 2815146.1 1813765.2 3451412.6 5684402.5 3253154.4 3163541.2 3625868.8 3107711.1 3193928.8 15990220.3 6615846 3186809.7 4247376.6 3600660.7 1972412.5 2287219.3 3391289.6 2884861 10138803.4 1046592.3 2346826.6 2451065.3 1800394.6 3851490.3 883066.7 871835.5 2378969.8 2254468.3 2808897.3 2343231.2 1300270.7 2122866.3 1773568.9 799852.6 2376830.2 2857993.7 2171886.4 2945141.3 7404364.7 2442816.4 1968730.3 3133675.7 1257296.6 6303582.6 2095512.1 2309669 2935491.3 1143726.4 2212608.7 5687177.8 1940800.1 2577794.3 5204365.2 2735990.9 3688403.4 8435860.2 7297782.6 9802220.9 6541354.3 3148619.9 2293377.3 2995779.4 12067459.7 6459406.3 3971574.5 2670472.1 1903131.7 2753012.1 2846135.3 7176153.7 1478967.5 0 10188913.5 1594652.4 2483032.5 1836073.2 2243301.6 2301142.4 2363510.9 11113218.2 7579941.4 2197932.1 8494921.1 2368207.7 7604465.8 6340925.3 1549104.5 2475467.1 2604994.6 2037406.7 2797173.9 2932194.8 2870221.4 2125683.3 6974079.1 3204145.5 3046388.9 2335632.5 2661197.8 2085592.6 2130288.3 1963746 2288847.8 2422502.8 2300164 6780282.2 2979959.6 3551872.2 2231728 0 3306867 5648359.8 2526527.5 2666855.7 7124038.4 2013067.9 2526281.1 2223363.3 2700355.9 5747146.1 9198748.6 5123854.7 835724.9 3032288.5 1450444 5475024.4 1844964.4 9257385.8 4701597.1 2747627.9 3568616.5 2567715.8 10945297.3 2245178.1 2441280.2 2214682.9 2373427 3571015.7 6410286.1 6879751.6 8513989.7 1993341.6 2335954.4 3593898.9 2433983.9 4016409.4 1058898.9 2082873.3 1749858.1 2587624.8 2610259.7 1653533.1 1795696.8 6154538.7 1989354.6 9905426.1 3724435.1 1665123.9 3012208.1 3057359.7 2540487.9 2586538.6 8816650.5 2633099.4 4323842.9 1829796.9 2543669.1 2765769 2065767.2 1844590.3 6050948 7897244.8 1282911.4 3912235.9 2283674.2 1929953.8 2431884.4 2298784.2 2332660.2 5752796 6763684.1 2281119.6 2673831.2 9760140.5 4844829.1 6593846.4 1762840.3 2091051.1 2272344 2370106.3 2184887.8 2570754.4 2600514.5 2343104.1 2639398.1 6682450 2738799.6 2304391.4 2104131.6 1521187.4 1726170.8 2890049.4 2174934.4 2439278.1 2810159.3 7868155.6 1474824.9 10033705.5 8609570 2387453.1 2832137.4 6313626.7 8048606 1912071.8 2582232.5 1804292.2 1677327.9 6851161.7 2294757.9 449.9104_68.2 - - - - - 449.9104 68.2 4 449.9346_50.6 0 0 5659343.4 2152001.8 0 1178477.4 2556428.9 1632961.5 1393273.7 0 2006019.2 1119841.3 1397584.4 1629436.5 2030069 2351569 379748.3 1233585.9 2487101.8 329620.3 0 0 1045326.5 2181022.6 1644334.4 6122294.6 7607396.3 6210956.3 1264820.4 1581922.2 1518509.7 2848018.7 553090.9 1052289 0 160432.2 2505578.3 0 2000821.7 799577.9 593374.7 2099783.3 967422.2 1215934.2 0 308408.3 0 2665565.6 4878150.4 5343648.9 5189108.2 0 2874843.4 0 1616452.1 1647465.1 1510233.5 1441451.9 1263157.5 2413025.4 1540332.6 1607152.9 1845595.7 2407742 1641882.2 0 0 1440237.6 1421683.5 0 1349197.3 1747181.5 1171399.5 1572676.8 0 1168767.1 0 0 1894392.4 0 1301154.1 0 0 0 2060923.9 0 1959687.5 0 1320928.2 2049935.4 0 0 8017708.3 1208838.5 9294161.6 8161483 1687185.8 1663109.7 2193512.9 1073856.9 1925128.7 1340474 1984853.2 10856417.4 1967359.9 0 1636481.3 0 2026666.8 0 0 0 0 0 1711056.2 1548287.4 1597625.4 1538026.2 0 0 1589147.2 0 1570377.4 4104545.4 7944149.7 1098678.4 0 1549212.8 0 2112645.1 1701787.3 1826895.7 0 0 2009386.6 0 2195960.6 0 2355521.5 1443262.4 1341447.8 1392712.2 1477002.4 1894162.5 0 0 1847570.5 0 0 922839 0 8485882.4 1130289.8 1235580.9 0 1546950.8 1820141.5 1669431 1963789.1 0 0 1077477.9 1678916.7 2541090 2287582.5 0 0 0 2386063.1 1664871.9 0 1625691.2 2416109.4 2762851.8 7699460.6 625160.9 1342236.8 1161483.4 0 0 0 2366295.1 2398263.2 2036087.4 994020.4 3071000.1 0 2828829.1 0 1502041.1 2549849.8 0 0 2910163.2 0 1620901.5 2197409.2 0 1560835 1862126.6 4493322.8 5913404.3 837401.3 0 938702.2 1279133 0 0 2202726.4 1554059.3 0 0 1891534.6 1262198.4 0 1464819.3 1224962.3 0 999257.7 2357225.7 0 0 875733.3 2643226.4 0 5582675.5 0 0 0 0 786291.6 1211071.9 0 0 0 2722575.2 0 0 0 0 1372445.4 1102411.4 1441634.9 4185369.6 1049094.6 7862039 387323.1 449.9346_50.6 C06649 cis-23-Dihydrodiol 111-Trichloro-22-bis(4-chlorophenyl)ethane;cis-23-Dihydrodiol DDT M+ACN+Na Unique NA 449.9346 50.6 4 450.0583_48 7408469.6 9703759.7 7893246.5 8009380.7 6853349.4 7746485.2 8438002.9 10700494.1 7034016.2 8338481.2 7826063.9 8871546.1 9554683.1 7818642.2 9138697.3 7739435.3 7360294.9 7799706.8 9048379.9 8397960.6 7547010.2 6760472.1 6930597.5 7801275.3 8708991.5 7969147.5 7546395.2 10116207.5 7623699.2 7937853.1 11368081.7 10694888.5 5767021.9 7307741.3 12106168.1 2486355.5 9327522.3 3337692.5 11544087.9 9478746.4 3815536.6 10460805.1 8242913.4 7095451.9 6711626.5 5785618.9 6544533.7 5754194.3 5647446.1 5853183.4 10754787.6 8539881.4 5313365.2 4662260.2 9887135.4 7009893.9 9808265.3 9693921 6578955.4 10181290.8 9882841.3 10854783.5 8663982 7569432.2 7881815.1 11774561.7 9612581 8704187.2 7718796.8 7231154.5 11451131 6455122.8 7867666.4 6599986.7 5908905.9 5046446.2 4342562.8 9152053.4 10813285.9 10504144.1 5733314.4 7219308.8 6971406.1 4639650.9 8309237.3 11273073.7 7406067.4 4168910.9 10840473.9 5953733.2 8018757 8820663.4 8920903.4 7964314.5 8982408.6 8068773.7 5912625.8 7341500.6 7178839.7 9836499.1 9693219.1 7263719.6 8075008.1 4132600.1 6819117.5 7178875.1 12020266.6 11158179.4 7804811.1 8798995.9 7548056.7 7623084.6 8939082.7 8498210.6 9675042.7 7345926.6 6190786.1 6873954.7 6114704.1 5934075.3 9782366.1 8425374.7 8829802.7 7759042.2 9126497 4935237.8 12966236.7 9561819.2 7368375 7815332.7 6763717.2 5737512.5 10178552 8739720.5 6278324.9 0 6109842.7 0 5117568.8 4546633.2 9474477.9 8171679.5 6824355.9 5834037.8 5504257.3 4813281.4 9198899.6 9153581.4 10910207.5 10323943.1 4436980.9 2782862 6800208.5 7901445.9 12040605.5 8405303.4 7848980.3 9680007 9993402.3 8163031.9 8587110.7 9553801.8 7170991.8 6201125.6 10194284.2 10936102 4522781.3 6003155.4 6495557 6162832.9 5100823.5 8481865.4 8743206.3 7793654.9 5699498.2 5839597.7 7415542.9 7908227.1 6923857.1 8099921.3 7366559.6 7588123.3 5815474.8 6455905.8 8887581.1 6073369.8 7007425.2 9702355.5 9636535.4 9882332.6 8813553.3 7239003.7 6029893 8417430.2 10132007.1 8642907.2 11278639.2 10620826.6 9876103.6 10712101.9 8088795.7 7939628.5 9134993.1 5685207.9 7965492.8 8771217.7 7682555 7284293.6 7252081.1 6884748.1 6344542 10401331.1 8436787.6 9517991.4 10482862.7 5961616.3 7807578.3 4106281.2 7071777.1 10605351.4 7012890.8 10473404.1 8611838 8009418.4 7243713.1 9615740.8 7906147.9 7397712.7 4698743.6 7575504.8 4331459.3 11393832.9 3954807.7 5410783.6 0 9419412.1 4327831.4 8590364.9 6408075.2 8675335.8 7878014.2 10127237.5 5686173.3 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419548954.7 12555131.1 119974143.9 62336272.3 0 139472758.1 24328136 147523249.9 156159130 282119847.5 238970048.2 134819755.7 138746867.8 141640848 139049914.8 242785405.6 14716278.9 397845.2 4119859 32582902.7 31715195.7 298821580.5 0 69456713.9 0 65556413.4 0 240184096.5 152194735.6 0 195384705.6 104115304.6 0 147826839.6 27150225 0 21756037.9 74225736.6 121293686.7 62750945.4 112461911 130021713.3 454979.3 344492607.6 0 138141197.1 135468228.4 0 264759295.8 62939653.8 96612814.2 14166193.8 102458678.8 9729452.3 24460642.6 6844554 159628468.6 146703803.7 289522151.1 150013867.6 112456949.1 75955570.7 636699765.5 43287499.6 111603722.6 109009684.4 71599639.1 126820071.1 93533923.8 38072119 49737674.8 59971873.1 57705756.5 61050218.6 64231712.8 34492650.7 50356551.7 40326105.9 124874434.2 198620536.2 95066660.7 150693592.6 57305257.3 122118713.8 80686697.2 46590968.3 66137127.6 57492981.5 33876568 44536296 54966338.6 35762973.7 57008553.9 45584109.1 236561642.3 70224133.6 64542630.9 67445061.9 54971354.8 115636847.5 104445712.2 83418643.9 527520515.3 83633356 44681478.4 74094714.1 112265414.9 84131023.6 151781597.2 373300293 198222598.7 184872020 64837337.6 94518685.5 129503099.8 211911088.5 158871604.7 46770620.7 128575823.4 117915323.5 125609394.5 124212320 87927896.8 58498159.6 20081720.9 77703744.1 97964554.8 84343539.9 0 0 45195619.3 28559992.5 200224340.5 201377461.3 57777427.5 83295668.4 110376279.7 68295791.2 40265953.6 0 10916363.7 0 88193469.8 0 0 0 89691445.8 57784561.2 44176639.4 0 107464091 0 89500550.8 164229006.7 174005129.9 330269656.9 181399692.3 450.3214_31.7 C05464;C05466 Glycodeoxycholate;Glycodeoxycholic acid;3alpha12alpha-Dihydroxy-5beta-cholan-24-oylglycine;Glycochenodeoxycholate;Glycochenodeoxycholic acid;Chenodeoxyglycocholate M+H;M+H Multiple NA;InChIKey=GHCZAUBVMUEKKP-AHBZRTSYSA-N 450.3214 31.7 2;2 450.358_27.3 4723052.4 0 0 0 6391551 4582612.6 9521268.8 7783708.5 7565156 10697681.7 2868269.6 0 6967398.7 4822945.7 5681902.7 0 3381842.5 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32893801.4 31707122.4 29880341.6 36099981.5 34149632.2 33923352.6 34352856.6 32311002 33142390.2 32983435.9 33181550.4 33697056.4 33679110.7 34423222 33720536 32168603.9 32964082.3 29598229.7 26170233.7 32842214 32805426.2 31516594.3 32450663.2 33260440.2 31446481.6 33123461.7 32303179.2 33566134.6 32982217.4 32581319.6 33082287 32105908.3 31758532 33973451.7 33885453.3 32535108 32583164 32540105.6 34514585.5 35020014.9 34369426.5 31852817.6 34477454.9 33261954.4 26725313 27447214.6 32303536.5 36559698.4 30249752 32800896.6 34721272.2 32879433 32440820.7 32244070.3 32859578.8 35213667.1 33635537.8 32658167.7 33098754.7 34810245.7 34357721.2 31854945.6 31483153.2 32620447.7 34795275 33772759.2 34454038.9 28056005.2 31993770.2 34313386.3 35713207.3 33277619.7 32647453.4 32449543.6 31915465.3 28849591.3 33505598.9 32486462.6 0 34429258.3 33069122 33412805.9 34481858.9 35201694.7 33088926.2 35561007.2 32885511.4 27395634.6 26910871.7 31225288.1 33742545.5 450.7528_55.5 - - - - - 450.7528 55.5 4 450.86_58.4 0 0 1060488.6 0 1855678.8 3737790 2198345.3 3752129.5 3548827.4 2318879.4 4107044.6 1871487.5 1938507.2 1805526.5 2291430.4 2796179.2 4342324.5 2880949.4 2930030.7 2596990.9 1417037.6 2654933.3 855659.3 3438678.8 2331189.7 3172804.5 3373455.7 3631625.1 5245787.6 2567662.7 1725125.9 1480405.1 3245008.1 2548891.3 2737295.3 2984415.6 2548765.7 2523350.7 3696962.8 2233379.3 3419912 2437039.5 2374838.1 2665643.8 1770660.4 2878251.5 1198454.4 1929487.1 1667724.2 2490232.9 0 2275860.1 2859303.9 2115547.6 2231038.9 3509353.6 2893962.8 1295986.5 3324970.6 2288886.5 3380477.6 3753479.2 4682019.7 2797623.3 2024708.5 2045612.7 1870808.7 2935308.6 0 1738555.6 5766417.4 2466638.9 2623654.1 1370136.4 2197488.6 2634764.6 2125853.3 2596001.9 2239108.7 3129578.1 2207383.8 2624737.6 3184988.8 2973629.4 2049156.9 2727743.2 2182148 2644105 2432380.4 2715284.2 5404723.4 2113562.4 2453192.6 1904017.5 2051610.2 1963771.9 1980549.8 1062442.7 0 0 0 1736433 2559800.4 3283904.6 2277180.4 2857569.9 937618.6 3943686.9 1950782.5 1662216.1 4099382.5 3014008 2831344.2 2033504.5 3868088.9 0 2171295.5 1959737 3298515.5 1155713.4 2281414.1 1852255.7 3600535.7 3865423.6 5276938.5 1688818.5 2703381.9 2133205.1 2731984.5 2691817.9 3995446.7 3135270.9 3458516.9 3145331.7 2074975.6 3068258.4 2900758.2 0 2457927.8 1619789.7 1959424.5 2102329.8 2421933.1 1637396 2413982.8 2778904.5 2451472.2 1934499.4 0 0 1918795.2 0 2538659.9 3145939 1678957.7 3023005 2202128.7 2427894.3 1639601.8 2185266.1 2483693.1 2062678.6 2250472.9 2195433.7 1641497.4 2406212.3 1609676 2308708.5 5560690.2 2841912.5 2670371.3 2342391.9 2114633.2 5139947.3 1383715.1 3026980.9 2753948.7 4408919.6 2373262.8 2903089.6 2054950.3 4295731.7 2972488.7 2336589.3 2208840.3 2385433.5 2794573.2 2446421 2704336.9 1839239.3 5009786.3 2114754 2417377 2905251.8 1517117.3 2499035.8 1598184.7 2688618.6 0 0 1578122.9 0 2407930 2475644.2 3205508.6 2833678.9 3261252.3 2769021.8 2275882.4 2391767.5 2537157.3 2590666.4 4326358.5 2872124.9 2348377.6 1903442.1 569852.6 2521050.5 1971162.3 2102274.4 2308876.4 3672677.1 1022300.1 0 2210882.9 2684219.4 2834422.9 2612739.6 2614568.6 2535191.6 2324785.3 0 2641126.2 2689152.6 0 2135628.3 2089544.4 5495598.2 2231965.7 2113382.9 5154676.1 1942067.3 3419645.5 0 0 0 1473879.1 450.86_58.4 - - - - - 450.86 58.4 4 450.9293_49.9 3959861 4391637.9 5853054.4 5159709.1 2836610.7 3055756.1 4585173.6 3398004.2 2814486.1 1824167.9 4323626 2991024.2 3162813.6 2605058 6124901.7 4278824.8 2529863.8 2691768.4 3809733.3 3378338 1975306.2 2678467.8 5122290.5 4001598.3 4279049.3 5695897.5 7333336.8 5086232.7 5974312.9 4008600.1 4577049.5 3775449.3 3145079.9 1800630.9 1538555.9 4288874 5243904.2 3897783.5 5104608.8 3307398.4 1938722.3 3273504.9 3407577.2 4041593.7 1673583.8 2417346.9 3043722.5 4026878.1 4630547.7 4789236.4 4948819.2 2765142.2 1435963.8 1293617.4 6419223.4 5090757.3 2912626.5 3652560.3 3195862.1 4716006.6 3123576.2 3227459 3722921 3485583.4 4407551.2 2730279.5 4536484.8 2911325.8 4668602.4 3336843.6 2470539 7550546.1 2964628.4 2819208.9 2723442 1717301.9 4712921.5 5414581.5 2932880.1 6646660.7 2658122.8 3150084.5 5757821.1 4513781.2 4865576.7 3429207 3366484.5 4619227.8 4031244 4097315.7 2642603.9 4222696.6 5764586.4 4793573.7 3613823.8 4227826.8 2840748.2 4060350 4256028.3 3676209.4 4543521.8 4291592.5 3524230.8 4342402.3 2710043.9 3152728.3 3826739.6 3317657.9 3232819.6 2061994.7 2723076.8 5153218.5 2201036.6 3711927.3 6668886.6 6492950.7 2227742.4 2966251.9 5160507 4486724.9 2605392.1 2631408.8 5843381.3 5031173 4117132 4935670.5 3774853.3 3521570.7 3266263 3396518 3869479.4 4203275.2 3281334.8 2627481 4277106.8 0 5221298.1 0 6261557.4 2790442.3 3225265.8 2234046.6 3037072.2 6426660.5 2146368.1 4188849.1 3417418 2900471.1 1870851.9 5369465.6 4710719.2 4518171.5 3762243.9 3338672.4 8837990 4038096.6 5254345.7 3801859.9 4462858.2 3170134.6 2941412.8 4048706.1 3910270.7 4549188.9 4921668.8 4642346.7 2907224.4 2906259.2 2987488 3175485.8 2075532 3146766.2 3713246.6 3927064.8 4938917.8 3463212.5 4675204.3 2959301.5 2370593 6326474.8 6224376.6 1933459.3 3931704.3 2252432.9 3160984.5 3268023.6 2013296.3 5651422.9 2236678.3 3951954.9 2794950.4 2355551.8 2455823.1 2925177.2 3851319.4 4440885 4188129.6 4689987.7 3950412.2 3879635 4160367.2 4635254.5 2814896.5 5384599.6 2707237.6 2590187.8 2177831.8 2919478.3 2476883.3 5011727.5 5625236.4 2267436.9 4208584.5 8483968 4860068 3543845.3 4486060.1 4512246.6 4411853.2 2824191.6 2746067.1 2189173.2 4504076.5 5089366 2454284.1 2870412.1 3318711.6 2300601.1 3628019.3 4720765.6 2344921.4 6071836.3 2422184.9 4491724.3 0 3273769.4 5117926.2 2175756.2 5630662.8 2908246.7 2731052.4 3902939.7 3142025.5 4920733.9 4871611.3 4132434.6 4610288.5 450.9293_49.9 - - - - - 450.9293 49.9 4 451.0212_59.1 0 0 0 0 0 2283332.6 0 1300636.1 0 0 1556678.4 1738328.2 0 0 953731.1 0 0 3567695.8 78103.3 0 189130.8 323470.5 0 538207 0 0 0 0 0 0 1791262.1 0 0 995135.1 0 0 0 0 2694082.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 870195.3 2612710.2 0 0 299578.7 623857.4 1186462.5 5246355.3 0 0 0 0 0 0 8157.4 0 0 0 0 1629950.1 0 0 0 0 0 0 249342.3 0 0 953372.2 0 0 0 0 0 0 0 1366194.2 0 0 0 0 0 0 0 660516.1 0 449992.2 0 0 0 699846.4 768111.5 0 0 0 0 0 0 581090.6 0 0 3148742 3860250.3 0 0 0 0 0 1133767.2 371914.9 509818.6 0 0 0 0 0 0 976190.3 0 0 0 465051.1 0 0 0 0 1421527.9 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 1896967.1 0 0 0 0 725891.7 0 0 0 0 0 0 0 0 0 0 631372.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 911285 1752249.8 868660.8 0 0 514997.3 0 0 1221057.7 0 0 0 2229509.1 717195 4812292.1 0 0 0 318705.6 0 0 722367.5 513084.4 0 620240 634976.7 696878.1 5677585.6 0 0 0 0 0 0 673790.2 0 0 0 0 819573.7 0 0 0 0 451.0212_59.1 C16411;C16412;C16413;C19268 4466-Tetranitro-22-azoxytoluene;2466-Tetranitro-24-azoxytoluene;2266-Tetranitro-44-azoxytoluene;Niridazole M+2Na-H;M+2Na-H;M+2Na-H;2M+Na Multiple NA;NA;NA;NA 451.0212 59.1 4;4;4;4 451.0779_101.4 0 0 0 0 1002713.7 74191.1 349188 0 0 0 0 0 0 197437 0 0 0 0 0 0 0 0 286295.1 999362.5 281261.5 182958.7 992334.9 503028.4 0 325959.7 0 289286.6 0 0 0 0 0 177928.1 0 98693.5 0 0 100590.6 380609.5 0 331563.7 522872.8 477624.5 337680.8 170591.2 1354750.8 0 0 0 322639.8 382157.8 293273.8 276633.1 0 0 345317.9 2434003.1 338738.4 0 0 0 0 326758.3 352883.9 282971 0 0 304601.9 866222 0 0 0 326584.1 279652.2 0 328828.6 0 397516.6 0 0 178730.7 0 0 249411.1 525019.2 0 0 790134.8 157399.8 0 0 423053.1 0 0 0 0 0 0 0 338877.7 0 0 0 351383.9 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 197345.5 0 276057.8 0 0 0 816916.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 105507.9 0 0 0 0 782452.9 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 430069.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 871953 0 0 0 0 0 0 0 0 0 0 0 0 0 303269.2 0 451.0779_101.4 C08403;C10525 Glucobrassicanapin;4-Pentenyl glucosinolate;Rotenonone M+ACN+Na;M+2Na-H Multiple InChIKey=XMJFVIGTHMOGNZ-MDWZMJQENA-N;NA 451.0779 101.4 4;4 451.3249_31.5 31777316.5 78047851.4 43178569.7 43983707.9 8422972 3773111.4 67180879.4 30882649.4 17598975.5 12146512.6 19508954.6 19572274.5 0 0 6647184.9 18086060.4 9084099.1 2737761.9 15752300.1 7612122.2 21637998 86423796.8 63068197.9 26990943.7 0 44831505.6 46366571.7 39625259.3 20447008.5 1485678.2 20910991.7 16271873.7 2939948.2 29193994.8 0 3736189.5 6405754.9 22093042.2 134386889.2 5086536.1 26214144.4 3977340.2 6885743.9 15283135.7 12864916.5 31588737 19544975.5 2131573.1 39228847 36624980.3 88195007.1 69063799.4 44628019.3 41314298.1 22194705.7 0 1463495.4 3252476.1 16870704.8 7228176.6 14727171.7 46960567.1 3820406.8 45691076.4 27391066.8 37529434.7 8328746.3 30652513.2 0 12409053.6 30954529.4 14753904.1 32659772.8 3658975.1 42669936.9 42750757.7 73754244.8 55902012 768643.7 0 0 54643085.6 0 11954458.5 16414899 31393319.7 0 43296445.9 23268451.7 14888641.7 116794067.9 6901310.5 32040325.3 17106184.8 0 44188087 10846351.5 36161778.7 39405901.8 77449876.9 63493075.6 36763376.8 32978231.8 42168207.2 42350820.9 62875057.9 2826042.6 2435.5 79975.2 7640802.1 10610887.7 85335527.2 0 19693838.4 0 18205427.6 0 67460513.8 43078074.4 0 56717609.2 29018896.4 0 36590417.9 10485441.8 1034902.1 4531508.6 22522788.9 34083379.8 18938941.9 31617922.2 34038139.5 3387596.1 94791255 0 38199290.2 38387056 0 75448297.3 17886587.7 28647878.3 4060190.7 29788048.6 7099987.9 9878374.7 6203243.6 39990005.6 38352367.1 78994048.1 41209516.8 30109933.4 19541745.9 174123041.4 12375096.2 31251679.4 29103643.8 20018859.6 34680906.8 27534926.8 10333878.1 16215353.1 18010511.5 17868934 16900921.9 18522158 13657805.7 13669356.8 11852369.6 34834406.6 54703614.1 25730367.8 40578821.7 16727687.5 32860761.7 21675278.8 13208011.7 19373879.6 17202584.2 0 14030153.5 14785217 10408565.7 16000178.5 11743412 66197649.7 20322932.8 18945671.2 19566401.4 15513068 33198704.1 27815075.2 23728225.2 146963783.2 23217395.9 12649417.3 20839160.9 29473045 21726981 42050015.5 103527617.1 53047846.7 49242973.9 19716892.6 27466175.8 36029770.4 56220731.5 45825738.1 15470780.9 34453787.9 35497914 32480376 36781883.1 25683142.1 20958372.4 5672357.1 24128324.2 23848878.2 21996667.2 0 0 15984271.7 9529677 53051725.4 52765153.5 13377697.1 22016705.7 29197943.8 19473692.5 11174669 0 2820418 0 25935750.4 0 0 0 24761471.2 18206012.5 19263751.5 0 35340615.1 0 27955228.4 42083478.6 41778284.2 95445656.2 49943016.5 451.3249_31.5 C05464;C05466 Glycodeoxycholate;Glycodeoxycholic acid;3alpha12alpha-Dihydroxy-5beta-cholan-24-oylglycine;Glycochenodeoxycholate;Glycochenodeoxycholic acid;Chenodeoxyglycocholate M_[+2];M_[+2] Multiple NA;InChIKey=GHCZAUBVMUEKKP-AHBZRTSYSA-N 451.3249 31.5 2;2 451.3403_25.8 2390962 0 0 0 0 3404945 0 0 0 2232762 0 0 2755069.2 2446072.9 2730533 0 3729585 1390134.1 242948.9 1597987 0 0 0 3127047.7 2849461 0 0 0 0 2405778.6 0 0 6167170.9 0 2390817.8 0 0 0 0 0 0 6660655.2 0 2612160 3857871.5 0 4418517.5 3437237 0 0 0 0 0 0 1048811.5 5727857.9 3383561.4 1857000.7 0 0 0 0 0 0 0 3737602.2 0 0 1753670.3 0 0 2977521.2 0 1941382.5 0 0 0 0 963784.1 4429250.2 4205360.6 0 0 0 3783185.7 0 4338972.4 1330337.8 0 0 0 0 0 2200796.8 2425114.8 0 0 0 0 0 0 0 0 0 0 0 2654039.7 2908150.1 2489876.1 2560276 0 0 0 0 2485796.2 2941742.3 1051848.3 0 0 3643380.3 0 0 2861507 0 0 0 0 0 0 0 0 0 0 0 3379706.2 1553998.1 0 0 0 0 0 2696882.5 0 0 0 0 0 0 0 0 0 0 0 1953440 0 0 3763115.7 0 0 2278841.9 0 0 0 2475464 0 554605.3 3554119.2 1519557.6 3934695.5 0 0 0 1666365.7 0 0 0 0 0 5166375.7 7760648.8 4695822 1159019.8 2420839.2 2638377.2 0 0 0 3121268.5 0 0 2398383.2 0 0 2429361.1 1361182.5 2776202 0 0 0 0 0 0 0 10165080.1 0 0 0 0 0 0 0 0 0 0 2363804.8 0 0 0 2718359.3 2689352 0 1890578.7 0 0 3039731.5 0 0 2910989.9 2446509.4 0 0 3759162.7 0 0 0 2256641.4 2786426.2 0 0 2820614.1 0 3695989.8 0 0 0 0 0 451.3403_25.8 C04722 3alpha7alpha12alpha-Trihydroxy-5beta-cholestanoate;3alpha7alpha12alpha-Trihydroxy-5beta-cholestan-26-oate;3alpha7alpha12alpha-Trihydroxy-5beta-cholestanate M+H Unique InChIKey=CNWPIIOQKZNXBB-WBYPBBSPSA-N 451.3403 25.8 3 451.3611_26.3 802138 0 0 0 3238777.6 192380.9 0 0 3200404.8 5345793.1 0 0 1186629.1 0 2656604.9 0 1336966.1 3999070.2 2949217.3 4026486.7 0 0 0 2333222.7 1389981.4 0 0 0 0 0 0 0 0 0 1180996.6 1113518.6 0 0 0 4146545.4 0 0 0 2284464.3 5394743.4 0 0 4863409 0 0 5023088.7 0 0 0 3448432.9 0 0 1625183.4 0 0 0 0 0 0 0 2703689.8 0 0 0 2606890.1 0 2508754.8 0 1413360.6 0 0 0 0 4078618.3 2135917.4 1180292.7 0 5959287.6 0 2211556.2 0 3142487.2 2085084.5 0 0 0 0 0 438734.2 579228.6 0 0 0 0 0 0 0 0 0 0 0 5832857.7 4914696.1 2094023.4 1149751.3 0 0 4565147.1 0 2652560 2020284.6 1719335.9 0 0 104524.6 0 0 3926402.1 0 0 4329682.1 0 0 0 0 2506888.2 0 0 0 2731506.6 0 0 0 0 0 0 2864972.1 0 0 0 0 0 0 0 0 0 0 0 1478451.1 0 1256835.4 2026831.6 0 0 3272910.6 0 0 0 1950121.7 5902718.9 2891028.5 3931013.5 734250.8 0 0 0 0 816280.3 0 0 0 0 0 0 0 0 1863501.1 0 2355042.1 0 0 0 3082884.3 1257929.8 0 0 0 0 2873214.2 4538397.6 2547172 0 0 5510305.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1298548.5 0 2025268.7 4410158.8 803163 3072181.6 0 1246893.4 0 0 0 3503245.4 0 0 1013532.9 5497932.9 4917960.5 6544793.3 0 0 0 1819257.1 0 3388534.6 0 0 0 2465053.7 0 0 0 0 0 451.3611_26.3 C02059 Phylloquinone;Vitamin K1;Phytonadione;2-Methyl-3-phytyl-14-naphthoquinone M+H Unique InChIKey=MBWXNTAXLNYFJB-LKUDQCMESA-N 451.3611 26.3 3 451.38_26.2 1876328.8 0 0 0 0 5161106.5 0 0 5465600.7 5762364 0 0 12557597.4 2028323.1 3296059.5 4069113 1406728.6 3285122.9 4137629.7 3159987.8 0 0 0 0 1518293.1 0 0 0 4009937.8 2225725 0 0 4612355.8 0 1434675.6 3749939.6 0 0 5190474.3 958812.6 0 3460081 4808968 3092353 4710372.8 5542497.2 1941198.7 7863214.8 0 0 0 0 0 0 3198555 1306447.6 6337944.7 3100087.9 0 5015364.6 0 3547842.5 0 0 0 5019793.3 0 2118188.5 5477182.8 2754831.3 0 6451765.9 0 5401186.9 0 0 0 0 4908124.4 3645346.7 3539359.6 0 2646384.9 0 4446009.5 0 5015392.9 2030521.8 0 0 0 0 1619155 4173127.7 1682946 4467380 3613122.7 0 0 0 0 0 0 0 4833730.4 0 4982076.7 1198902.2 4601131.9 2861840.8 0 0 2724433.8 0 5954694.8 0 3320279.8 0 0 6470697.8 0 5793004.1 3535152.8 0 0 1869838.3 0 0 0 0 0 0 0 0 1574468.4 4118826.4 0 0 0 0 0 2443349.6 0 0 3578036.6 0 0 0 0 0 0 0 0 3052685.5 0 3245712.6 3672405.8 0 0 3544709 0 2487666.1 0 3865618.1 0 14622823.5 3972514.1 3146770 7608062 0 0 0 3184221.3 0 0 2846968.7 0 0 3141679.1 0 9536767.5 3593422.4 3630560.3 3961299.2 0 0 3043198.9 3261483.5 2928626.7 0 3800512.6 0 0 3736425.6 3779612.3 2878156.1 0 0 0 0 0 0 0 9822959.5 0 0 0 0 0 0 0 0 0 0 2317802.9 0 4071926.3 0 3345843.9 4687362.8 4442395.2 2092800 0 0 9213686.6 1328515 0 2123430.9 3837465.3 3285968.1 0 4530225.8 0 0 0 2963777.5 0 1893200.5 0 2350814.1 0 3525860 0 0 0 0 0 451.38_26.2 C15802 6-Deoxocastasterone M+H Unique InChIKey=VXBLCLVRWCLEOX-BFYSZXNBSA-N 451.38 26.2 3 451.8422_54.3 2244185.4 3440617.4 1819521.3 2060238.2 5750387.5 4611144.3 2121005.7 4112986.4 3743303.6 5144171.2 3217061 2334240.7 3436839.6 6788889.9 3339034.5 2836383.3 3698013.6 4995823.4 3970568.5 5451734.6 5303944.8 6243136.8 3577635 3667768.2 3514276.6 2270966.1 2748518.9 3642418.1 5329004.1 5082304.3 3898090.1 5680736.7 3600401.7 3671281.6 8852166.1 3381041.2 3330782.9 3269937.8 3624987.2 5976281.1 3018953.2 4959059.3 3093809.7 3710022.9 4366814.3 4153339.9 2568090.3 4130705.4 2069318.9 2288865.2 426703.8 3923838.1 4640305.8 3130602.7 2943794.7 4135719.7 4139922.3 4029186.4 3420344.1 4014098.3 5269575.5 8762779 3653210 2597466.4 5424932.7 4861639.9 3957309.5 4088034.2 4474073.6 4204073.1 5868332.5 3486006.1 3689390.8 3170332.8 2743732.3 3021726.6 5103119.2 4486822.2 3114457.3 4276648.9 2372592.3 5309247.1 7489964.8 6816282.2 4298860 3390012.4 2101841.4 3926420.1 5212426.1 2344459.4 3730918.1 2212571.4 1675044.9 2623549.7 4550997.9 2753476.1 2007602 1627577.8 1638986.7 3965366.2 2385455.1 2276192 2982605.1 3132464.8 2723183.5 2474268 5228570.2 3660534.5 2945415.4 4650401.2 3048183.9 5127871.9 4488201.8 3371631.2 4395618.8 3470586 0 3572838.2 2838539.7 2574660.9 3499967.4 4593337 4893690.1 2486001.7 7240545.6 5930534.4 8177008.1 6032520.6 3528214.2 4744504.4 3000299.5 2239845.3 2748950.6 5020376.2 0 4607719.5 4000193.9 0 2055406.2 2133481.4 2272832.2 7074300.8 3089418 3274124.3 3564901.3 6632489.4 3506753.2 3359964.4 4609183.2 0 2971059.7 0 6157389.1 5115955.5 0 3379171.7 1433698.7 5495094.7 2826098.6 1977638.9 3071341 4863942.1 6462659.8 3101066.7 6737949.1 6312687.8 3772496.1 3472243.8 2488329.2 3166882 1841480.3 2716455.4 4935208.4 2274554.1 2153522 1945992.7 4926526.1 4266373.9 5735283.3 3803972.3 3930182.8 3969963.9 3971014.2 2687321.4 3155770.5 4149595.4 4700707.1 2108189.5 5248770.2 3092167.6 2667480.2 5296574.3 7895388.4 4361314.2 6431549.3 3141296.4 2358110 0 3901574.9 4415664.5 3067894 3557172.6 4051643.3 3816317.9 4850639.6 4254241.1 4257525.1 3926423.1 3068582.9 2260093.3 3978338.2 3904394.7 4508808.1 4321650.6 5173700.6 2997676.1 4544164.5 3703994.6 4016369.2 7995941.4 3142095 4352675.1 3020217.7 1504036.3 3043017 6165758.5 4283332.1 7572731.3 2373826.7 3971103 970537.3 3753616.5 3640197.6 4421440.7 0 3456143.6 2207386.2 6430093.3 1815471.5 3835595.2 6280091.3 4397667.9 2448836.6 0 2100059 2731454.2 1775866.4 451.8422_54.3 - - - - - 451.8422 54.3 4 452.0281_71 0 0 0 0 751653.4 0 250499.7 429552 0 0 1461763.9 0 0 0 298475.2 0 280532.7 541652.3 563095.6 0 0 0 255332.3 1465042.8 0 0 0 1024922.1 0 768861.3 1697272.1 1099337.2 1684694.3 239909.8 0 905504.3 1555299.7 0 0 902591.7 0 0 0 0 0 0 0 0 576490.4 0 0 0 0 0 485128.9 0 0 0 611654.2 706105 0 1020447.1 387455.8 1333076.9 740500.2 0 0 540688.9 0 0 0 0 0 0 0 0 0 0 0 0 773420.2 537465.4 0 1609761.4 2056148.7 0 0 952251.4 0 406607.9 455532 485625.7 0 0 0 1589307.3 0 0 0 0 0 0 0 583383.1 0 812902.6 0 0 0 0 504568.1 834206.7 0 354320.1 906044.8 0 2195159.6 1721233.3 572055.3 0 1066746.4 925293.7 0 0 0 0 0 1217084.4 1369469.4 1396185.3 237908.4 489422.6 0 0 0 1471300.2 612263.8 0 0 0 455771.8 0 425575.6 0 274943.5 988619.5 0 425633.6 0 0 550931.2 0 1796187.6 782720.7 2928101.8 0 0 677207.5 0 0 0 0 762713.8 0 603585.8 0 0 0 669887.5 573784.9 1288815.6 0 640735.3 0 0 1021175.4 0 620399.2 0 0 0 0 0 0 661359.5 0 719995.1 538020.9 1536601.5 0 0 688690.5 0 504842.8 0 607938.1 0 699960.3 0 0 481363.3 610174.8 0 1086767.2 923990.8 846239.5 650977 393790.2 558882.1 882419.7 0 343276.4 0 0 0 797440.2 0 683721.3 0 0 0 0 0 670231.4 0 391466.6 1652950 2107564.4 0 534710.8 0 0 0 0 0 0 0 1313513.5 815558.7 0 0 0 1103774.5 641321 0 0 0 452.0281_71 C06950;C18468 Dicloxacillin;Imibenconazole M+H-H2O;M+ACN+H Multiple InChIKey=YFAGHNZHGGCZAX-JKIFEVAISA-N;NA 452.0281 71 4;4 452.0586_55.4 0 4553256.4 4874489.2 2765890.5 0 0 1981879.7 0 0 0 0 2278485 0 0 905902 0 0 0 0 0 0 0 0 0 1509731 3277689.7 0 0 0 0 0 1525543.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1657287.3 0 0 0 0 0 0 1665903.3 2435378.4 0 0 0 0 0 2040070.4 4725025 0 0 0 0 0 0 1658935.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5238037.7 0 0 3539900.4 446935.5 839768.2 6935697.9 1306819.7 1628577.5 0 0 0 0 0 0 2558239 0 0 2078052.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1993274.4 0 0 0 0 1074406.6 0 0 0 0 0 0 0 0 0 1318035.1 0 1834975.9 3678931.5 0 459649.2 0 0 0 2201508 0 0 0 0 0 0 0 0 2391895.6 0 0 0 0 0 0 0 0 1138406.2 2058348.4 1651262.9 4113957.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1905168 1662599.7 746202.7 1109224.9 2033670.6 0 0 0 0 0 0 0 0 0 0 2473017.5 4296775.7 637872.2 0 0 0 3043881.8 0 0 0 0 0 0 0 0 0 1240570.5 0 4679604.4 0 0 0 0 0 0 0 0 0 0 0 0 4158526.9 890719.6 0 452.0586_55.4 - - - - - 452.0586 55.4 4 452.1109_61.5 5231689 0 0 0 1844802 952497 0 0 0 1867164.6 0 0 1608822.8 1496487.8 3537637.8 0 0 0 0 825114.4 967737.2 0 0 485929.6 790558 0 0 0 812419.8 0 0 2333276.9 828638.7 0 3094024.5 555443.7 843651.3 0 0 2021468.7 2868530.5 0 1232656.9 2224786.1 2060340.5 2945690.7 2959951.1 3184308.8 0 0 0 0 0 0 1042417 2723784.6 1550451.7 1580651.8 866006.3 2463792.7 0 0 857146.9 659860.6 698482.9 2295253.6 1998097.3 0 3437763.7 3368966.5 2872342.4 2048495.8 1799943.7 2574145 0 0 1262153.9 0 2253025.8 1295545.8 1997487.7 818222 2371682.8 529464.8 6077336.5 1228369.6 2115978.7 709737.8 1139430.7 415856.8 0 2727483.7 1455942.1 1800302.4 3199349.6 0 1426929.3 0 0 0 0 0 0 0 1476698 987416.2 2029343.8 1912706.2 1550318 1637026.5 1028479.2 0 780327 1039960.9 1654025.6 1489630 0 0 5260095.5 1548145.8 0 1331671.9 3017480.5 0 2560114.9 2069153.3 6161912.1 0 0 0 0 1269994.6 2128324.9 1883124 1525888.3 0 0 0 951085.5 3362030.5 1368493 1813967.1 1154731.3 1449413.8 1387285.4 0 0 0 0 0 0 0 0 0 0 0 1554911.8 0 3904406.5 1330582 837021.4 2436742.3 1257393 4877781.4 988659 2535525.5 1677884.2 1531864.5 0 976153.6 0 952419.5 0 0 0 1120185.3 0 0 754023 1394948.6 3282090.2 0 0 1198628.2 0 1642054.2 0 0 0 4776204.7 1472117.8 1117511.6 2106589.2 2247179.8 0 0 0 0 0 0 0 0 0 0 650923.5 0 1073324.7 0 0 5677186.6 1793362.5 910946.4 0 0 0 1065101.5 1779047.3 756475.1 1645509.2 2074973.3 1129954.4 2273029.9 0 0 0 1067525.7 1410670.8 2241782.9 2008520.9 1346222.7 0 0 1135595.4 1356889.9 0 1791647.9 2371857.6 0 1218484.4 1593390.7 0 4420186.3 2346490.6 0 0 0 1623929.3 452.1109_61.5 C02470;C02555;C05663;C08480;C08539;C17753 Xanthurenic acid;Xanthurenate;Luciferyl sulfate;6-Hydroxykynurenate;6-Hydroxykynurenic acid;46-Dihydroxyquinaldic acid;6-Hydroxykynurenic acid;Betanidin;(2S)-4-2-(2S)-2-Carboxy-23-dihydro-56-dihydroxy-1H-indol-1-ylethenyl-23-dihydro-26-pyridinedicarboxylic acid;Dopaxanthin quinone 2M+ACN+H;M+H-2H2O;2M+ACN+H;2M+ACN+H;M+ACN+Na;M+ACN+Na Multiple InChIKey=FBZONXHGGPHHIY-UHFFFAOYSA-N;NA;NA;NA;InChIKey=XHJKHSXHWJCBLX-UHFFFAOYNA-N;NA 452.1109 61.5 4;4;4;4;4;4 452.2769_38.5 8047879.2 4769334.6 4824282.6 3451829.1 4826856.5 16526273.8 3370246 11782913.5 2978052.2 2413277.1 6612141.8 3640836.5 5615529.7 4180546.5 4088167.9 5511438.2 5358284 10563486.5 8474104.5 5716795.9 4044637.6 435585.7 4313420 4357427 9191998.8 4019358.6 6212842.9 8967689.1 4071262.8 4023848.4 7771892 15645092.7 4080176.1 4556313.5 6667501.8 6239236.6 8140357.8 6549414.4 5713692.4 4758809.6 6629122.3 3737325.2 8196927 3027643.3 2835097.8 5031752.3 8038920.8 9298219.1 2727668.1 3379933.8 3908461.9 3237585.4 2984845.7 16428253.7 2004186.4 9935637.1 3751744.1 4012118.7 3689658.3 1490561.4 5499684.9 6837564.2 11881504.5 5617397.7 9481648.3 8962780.9 11414911.9 3574022.4 6622144 5341686.9 9343987.7 6013299.6 5110166.3 1729561.2 2646742.2 7814856.6 6441514.8 7593996.4 8235319.8 2619768.4 4585416.1 2757073.2 4623655.7 4635159.2 3858327 6131072.3 3201339.9 5979123.1 3973830.8 6870441.9 8209155.6 2630405.3 5906977.6 6436316 4780947.1 7863148.4 12033501.6 3021780.6 3441166.6 3248021.9 2977597.8 5554580.6 2677863.5 2752160.7 5522376.5 6186780.1 8960617.5 6914235.8 7364590.5 2950819.2 4457301.9 7409917.3 5871561 10690926.6 4869369.2 7749572.5 5671170.4 16017476.9 5132516 3722472.1 6586039.3 4140698.2 4688574.3 7195181.4 7415588.3 3465182.9 4480013 3577740.2 9870549 3728938.4 3993356.5 3995749.1 5303882.5 9638753.2 2420448.4 4965305 5164530 0 17259427.2 5994395.6 3685121.4 3132892.5 3750278 6175386.2 3887229.5 5930879 6489971.3 3214465.7 2493748.2 4129698 4667811.9 3612046.7 6547219.8 2031811.7 3028190.9 5427879.1 8863229.5 7021454 6452525.1 2209081.1 1795304 2573510.4 7742737 3133152.5 3738839.1 10813056.2 2020728.2 10165523.6 10309254.5 4225834 8260944.5 4869616.5 3016332.4 5525158.1 3382759.5 1661325.8 10686244.6 9036262.6 2522759.9 12087899.3 6126309.7 4191491.5 7571725.8 1913771.5 14952145.8 3957453.6 5500354.4 6893265.9 4433368.1 7256956.1 6849411.9 2930890.1 5481315.6 7562105.8 5832409.9 4999680.3 3830791.6 9620380.7 6463864.5 5083797 6376585.1 5525180.9 7275691.1 8305620.9 3098035.8 5419044.4 6365748.3 5175973 3575977.3 4335036.3 3532794 3460957.7 5817541 17385352.1 5933749.9 3442560.2 4822408 6509595.3 2205234.7 2725620.3 3950429.7 10245026.6 8156345.7 11704749.9 4129807.7 7457770.2 4636518.9 6032708.8 3030703.7 4538260.8 2770333.6 4275632.1 3462601.2 2944964.4 4026194.6 3267646.2 3398913.2 5090148.1 3315655.7 2144585.3 9931799.3 10507978.7 4517641.4 14373255.9 4234992.4 6378627.4 7378533 452.2769_38.5 C20586 Terpendole G M+H Unique NA 452.2769 38.5 3 452.3221_19.6 7233298 13107627.2 6407324 6077648.6 1773597 63409.2 9185307.1 8279843.1 2094034.2 1186017.8 696855.1 1372865.4 0 1232940.7 6093243.1 3452846.7 5426448.1 3005758.2 1575809.5 1372171.1 0 11794048.3 8258214.1 2860368.1 1650424.9 5771287.3 7052776.5 4847559.7 988519.5 0 7870742 9760417.9 40806.3 3616593.8 0 8192.1 0 1134823.6 23144479.5 121686.7 3598180.2 0 85455.9 816290.4 784291.5 3296803.6 2116060.5 86443.1 5563933.5 5301847.8 11742927.7 9131291.3 6019805.8 6895444.7 2085085.7 6997105 0 1072510.7 1746677 0 2115788.9 9266786.4 6282464.7 6073789.1 3339479.6 5028165.4 0 5187481.2 0 2164859.3 5383446.1 744438.3 4905099.2 0 5089136.1 6244070.7 11368831.4 8655982.6 3064775.6 0 0 6813140.9 0 3662201 2133375.6 3848179.9 0 7398123.8 3045777.5 1147087.3 19597542.7 0 7262758.2 3214226.5 1576615.3 4670310.3 199069.3 6003743.5 5209935.7 11696790 9897948.7 6520986.1 6534571 5987448.3 8370007.8 9277457 3054993.2 0 0 0 661048.9 15966499.7 0 2549622.3 0 3308155.1 0 10258714.2 4822892.4 0 11959267 2848797.5 3452889.6 4951853.2 0 485386.6 0 3530906.5 5034150.1 1172412.5 5279314.5 4968576.3 0 17155662.9 0 4525942.2 7382052 0 10186295.6 1987357.4 4091181.3 0 3369107.7 0 958614.1 0 5072373.7 4541975.6 10211530 5983636.4 3011108.9 2901599.8 28337976.7 1528166.2 4538499.3 4138746.3 4965317 5139751.5 6278444.3 1804194.7 1401715.4 2232530.3 5463764.4 2696152.8 2501907.6 1437126.4 1656636.2 1670117.1 5161540.1 9226954.3 3779561.1 6058121 1954373.3 5272903.5 3382734 1300546 5726396.9 2049188.3 1229182.9 1455738.3 1444329.4 1339455.8 1933513.4 1468058.4 10233669.8 2911802.3 2762332.6 2833737.7 2114022.1 5071579.1 4172042.7 4705615 23305603.5 3282500.9 2020510.9 3560262 2771950.2 2130962.7 6950318.6 16448653.2 7595029.1 6771907.1 1610151.9 10271024.5 5431360.8 7698792.6 8871595.1 1881452.2 6134327.8 3452129.5 3440123.8 4861161.3 2132376 9577768.3 1320721 2616969.3 3587420.1 3324462.2 0 0 0 0 6258429.4 7465805.5 1659191.1 6168040.5 3467176.9 756975.2 1496547 0 0 0 3630842.9 0 478192.2 0 4111340.7 3689357.6 1762955.2 0 2153757.7 3502632.2 3907219.7 7560434.8 7174017.6 14542115.9 7313830.6 452.3221_19.6 - - - - - 452.3221 19.6 4 452.3648_26.2 346634.5 0 0 0 722115.8 0 0 424161.6 1271984.2 1866564.3 1659012.9 343250.1 0 208764.9 0 51100 4211.1 0 2102384.2 0 0 0 773357.6 2162260.8 0 0 0 0 0 2050765 0 0 458947.9 0 0 834092.5 1071969.5 0 517627.1 131382.6 0 0 244505.6 0 0 0 0 1714307.2 0 0 0 0 0 0 79911.3 0 0 0 0 719772.7 0 0 1020362.9 0 0 0 1780879.9 0 0 1390911.4 0 0 0 0 0 0 0 94408.8 647660.4 0 187659.7 0 0 0 0 0 381046.1 0 0 0 0 1731298.9 241586.5 1282639 99627.6 0 263921.1 0 0 0 0 0 0 0 680008.5 487825.9 0 0 269754.4 0 0 0 0 0 2741039.3 0 1285259.9 1678579.4 400959.4 0 0 0 410743.4 0 762364.4 0 373196.4 411462.5 1957108.9 0 0 0 180065.2 0 0 0 0 308995.7 0 0 0 264111.9 0 0 0 0 0 0 0 0 0 0 0 633711.6 0 0 0 0 0 321255.8 0 0 153829.8 0 0 0 917598.7 0 0 0 0 1417804.7 0 0 0 0 818074.6 0 0 0 805564.8 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 3066670.8 587187.1 724400.1 0 0 0 1805364.2 590544 0 1364679.5 310861.7 612777.4 210848.2 0 0 0 0 2129037.9 320634 647517.3 610560.9 1050328.2 1555145.7 491378.6 0 0 561436.8 505156.6 0 1998771.3 1488372.4 0 0 1336358 0 0 0 671311.2 452.3648_26.2 - - - - - 452.3648 26.2 4 452.3735_27 5960141.2 6612866 3422751.8 3558506.8 6470617.6 5459028.1 7642328.9 5181906.4 9171231.9 12550209.2 5164584.4 5611001.3 5002722 4391424.7 5746005.2 4801217.1 4507179 8668079.7 10615864.7 7708683.3 8958360.3 10504656.3 7558191.1 5945729.7 6439484.8 4915745.5 2877692.9 12029548 8917892.6 3818024 5807789 4802687 8000579.5 8724480.6 4470328.2 7027501.1 6575453.9 5997498.7 8975139.2 9029760.1 6392553.7 6207032.2 6353690.1 6706714.6 11832861 6762751.9 5860642.7 9592616.4 3530233.1 1778712.2 9345437.5 7424094.7 4811528.2 3782561.1 6888837.9 4703597.7 8179246.5 8087002.4 3208568.3 5584689.1 4419086.4 5246126.5 4118561.1 6155906 5014318.2 8383254.7 6722398 7123440.5 5272326.8 8540907.6 7052043.1 10657266.8 7462798.1 6379783.1 5597438.1 4762244.5 4048082.8 9788008 7902114.8 7334903.6 10068741.1 4877965.3 4516701.7 5440377.6 10079365.1 5933383.3 9613699.1 6512302.1 5854762.6 10023526.8 1985354.8 9682542.9 5931262.2 4702328.1 6416071.6 8014869.9 8055096.8 6196562.1 504640.4 10891277.4 8309462.5 4642532 176364.7 4833025.9 9064387.1 9409748.9 9519752.4 8872500.2 8061836.8 6145182.9 7954030.9 6843602.9 10364012.3 6489979.3 6941852.8 5969445 7981383 6024039.5 9332845.8 7034699.5 3848491.4 7863212.9 8705159.8 4963641.4 7717639.2 10536140.4 6716210.1 7317169 6828297.1 6031087 5556785.9 9969197 7137609.2 8994967.2 5587829.6 7231836.1 8930166.4 0 6059920.7 8448877.5 4513042.2 7691727.3 5700203.7 5592528.9 5634806.6 7603233.1 144532.9 193379.4 5394682.6 6568912.3 2059457.5 1537930.3 7260411.6 5499317.9 5861425.9 5101223.4 6716054.9 6207010.5 6535247.8 5966891.9 7124078.4 5501159.7 4707705 7968886.8 9421597.5 9855377.4 7783714.8 5434030.9 5015040.1 6822007.9 7665799.9 6024905.2 6706316.9 3807460.6 1789044.6 8525975.9 7397637.2 6794675.4 8179621.6 7588402.7 4736810.6 10029268.5 5765424 10822061.6 8877272.3 5938241.5 10081409.1 6879297.4 7829434 6806315.7 5087996.8 4402598.4 11849590.5 8689138.5 9610856.8 7041272.9 2609661.3 1225909 10376739.3 8336134.2 2968952.4 2363364.1 7260870.5 5855879.1 6906653.5 8561351.9 6283654.1 5503030 7635710 6081571.2 6443242.6 6409941.6 6487208.6 7023850 5682730.2 5525581.5 9486473.4 10541364 4636867.1 7089412.3 8145388.5 6427490.3 2796195.9 3041887 4323136.7 8682050.2 8099230 5870823.2 4265395.2 9936647.2 11745577.9 13045546.7 5777007.5 3601322.5 0 6549397.8 5503445.4 9902401.7 7647590.1 5172560.7 6557096.6 7963492.1 6866927.5 2954937.1 2307318.5 10147188.6 7750286.8 452.3735_27 - - - - - 452.3735 27 4 452.41_24.9 0 0 0 0 8602095.8 2292212 718872.7 235499.3 2022093 0 0 0 0 0 0 0 18873 0 0 0 0 0 785161.2 0 0 0 0 2843287.9 0 0 0 962900.2 2207306.9 1910559.9 4234567 155518.6 0 0 12663107.5 0 0 0 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7663478.5 4605522.8 4524545.9 4387730.3 4750320.3 4581738 4802150.7 5430295.2 4907407 4929351.6 4887260 4175267.4 5144316.8 4368335.9 4168163.1 4394333.8 4388918 4543654.1 4251694 4516243.6 5299258.6 6173001.8 4493693.3 4233685.6 13354846.4 4536070.2 4275526.1 4045889.2 4445140.9 4738943.4 5098253.3 4917151.7 4173019.4 4625371.2 4152579.5 0 4414184.7 3850508.3 4135736.3 4226613.8 4715445.9 4198959.9 4778517.8 4585623.8 8584190.1 8211214.4 8029716.3 11552969.7 0 6403565 6085388.8 4339168.7 4957685.7 4286256.3 4434710.8 4399983 6145459 5464305.7 4984583.7 4757826 4535841.1 4234977.7 5243029.3 6110605.8 4941239.7 4220939 4812855.9 5044699.8 3951765.6 4576232.4 4568699.7 7967695.5 6747267.1 3341527.1 3780537.7 4333855.9 4550934.3 5449501.9 5657190.1 3409250.1 3541065.1 4475120.7 4480171.9 4233523.3 4472429.2 4313671.1 3541269.9 4261401.6 4351243.1 4248386.4 4198966.5 4721652.7 5080098.4 4304778.3 6852902.2 9880831.4 8695880.8 9562204 7733703.7 8231066 4491107.4 5900079.4 4213504.1 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20566147.8 22099532.1 22322259.4 20752734.6 22205186.6 21824177.5 16334928.8 16327782 14577117.9 21201254 452.7502_55.7 C18960 Isobenzan;Telodrin M+2Na-H Unique NA 452.7502 55.7 4 452.857_58.4 1253330.4 0 2995322.7 4746836.7 2469889.5 3561408.4 5230447.3 3962020.7 3997706.1 3039352 4852479.5 4258087 2792258.6 3367018.6 4028799.9 3331085.5 3066426.9 3183871.8 3809995.1 3411759.4 3198132.4 3852002.5 5772228.5 3916397 3426432.1 4004680.5 2838361.7 5633553 3323816.3 3807813.1 3422179.2 3314206.5 4227233.7 3345589 3895859.6 4777097.6 3405587 3775554.2 5466130.2 2613380.7 2921023.1 3474140.9 3066358.1 2299022.8 2326036.6 3335971.1 2216262.9 1971135.6 2244816.9 3421549.4 0 0 2739155.1 3129432.2 3126300 2907074.9 3901005.2 3688929.8 3159490.5 4331806.9 3399385.5 3858844.5 5169183.3 4599960 4069131.3 3963146.1 3214632.8 5060854.8 2507551 2993920.6 3223319.4 4174381.8 2385856.7 2279132.5 2114360.5 3815401.5 3318640.4 3776454.7 2955862.9 3710382.2 3306198.5 4432794.8 2770237.6 4895516.7 3729608.3 3835765.4 2995006 3796087.1 2771555.3 4621926.7 4497003.5 2768178.3 2991605.6 2886676 2891902 3775453 2862417.3 3541258.4 875449.7 0 0 4352976.6 1711578.2 4881456.9 2453954.1 4032380.5 3443442 2199953.4 3016158.4 2086882.4 3474240 3903591.4 3549230.9 3712988.8 2903923.2 2156737.1 2907019.1 3880431.7 3621035.5 2829548.6 4835569.5 3637610.5 3399558.3 1891104 3190381.3 2394150.3 3272839.2 3902631.3 3586599.4 3711872.1 4920770.3 3360196.4 3000051.6 3584280.1 3088515.6 4332372.3 4552118.8 0 3785648.7 2929216.2 5213763.2 2408982.6 5633917.2 3018291.5 3371685.9 3820838.5 3296763.9 3638937.5 0 0 4793486.9 0 5615303.9 4065137.2 2821020.9 6504026.6 2211368.8 4880756.1 2259559.6 2804519 3108172.6 2694030.6 2604227.5 2933662.6 3785094.7 4241099 3023482.9 2831422.5 5036971.6 5093031.2 3861825 3506468.5 3724788.1 3585453.3 1876014.3 3747439.2 2610885.5 4245503.2 3112867.8 3177033.2 4388445.1 3081667.2 3818030.9 2613417.1 3534559.9 2885851.2 3854415.8 3231640.8 3656767.2 2747374.1 2784167.3 3550119.3 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2892175.3 2782857.3 741671.4 0 1189590 1786638.2 3279506.9 1263014.1 2731636.5 1470421.9 0 1294751.7 2301173.6 3954291.2 0 1992966.7 0 0 1573373.6 0 0 0 2816329 1924794.1 0 976227.4 1662372.8 2762929.5 0 1703540.4 3640161.3 907755.7 1709125.6 6051547.6 3672327.8 1394895 6106525.4 0 1258461.7 0 2555528.9 0 1082652.5 0 0 1329487.8 1208686 2611474.1 3124027.7 0 0 0 4732591.6 0 2746516.7 0 2011844.3 2342117.2 1785111.7 3673956.2 2379603 4884682.9 4733104.1 1537340.2 0 0 3236661.1 1747948.5 2264237.2 1293229 1067997.8 0 1771578.3 0 3175009.7 0 0 0 887953.5 5893575.6 0 0 0 2770855.6 0 0 0 0 0 316749 0 0 3516346.5 1023851 3269772 0 4266329.9 0 1911727.4 3461471.8 1730287 1948298.5 4820769.1 1841705 4391480.9 2524111.7 0 1775364.9 0 4329557.1 0 0 3014439.9 0 1297538.7 992847.5 4218416.2 0 4820664.1 3150627.7 0 0 1812367 0 0 0 0 1169186.1 0 0 2563383.4 1596821.9 0 0 0 1481950.4 0 0 854425.5 0 1361668.4 0 0 0 1513035.9 0 1418042.3 0 3348717.3 2985127.2 2160797.6 1857522 0 0 1563078.5 3055391.4 0 6019995.4 1628770.3 0 2330150.4 1734383.5 0 0 0 0 0 5524069.7 2621545.4 0 1786957.6 1373247.9 2944197.3 771630.3 0 1560778.7 1786796.4 0 3120104.1 2280029.8 5287003.8 0 996689.4 1843443.7 1763867.7 969754.2 0 452.9288_52.7 - - - - - 452.9288 52.7 4 453.1132_61.6 19225218.4 0 3143192.5 3795187.3 10677698.5 8402129.5 5807176 5808130.4 5522590.8 9140978.9 6105874.3 6354591.8 11830325.3 7693520.9 5920166.1 6082148.6 6478066.3 8666515.5 8191229.6 9088236.5 9900993.3 6456444.1 7153657.6 7376343 9987784.8 2630162.9 2383867.5 4266418.6 9287633.8 7858744.2 9915201.8 6430140.6 9469663 6806369.8 8698746.5 8378600 7490550.6 9738905.3 5341752.7 12243391 20807072 8804282.7 11654045.6 12843241.8 13563071.1 8980698.4 21371710.9 15403923.3 3119007.5 2667786.8 0 0 0 880291.8 8045380.3 9486958.8 7445562.3 12939960.7 8765972.3 5299635.5 8091708.3 7457151.8 9024305.5 4923333.8 4809620 14376332.5 13951491.4 5249095 14527098.5 14323946.1 8811307.9 12377174.8 13193364.7 9911231.2 92672.9 1596524.3 12289288.9 9781945.9 9300523.3 8843977.8 12470032.4 3302867.9 18598949.1 8311411.4 6586087.6 6611660.8 11848306.8 6359933 10736719.7 7523457.6 8247050 12526425.9 4781534.1 10325480.5 14479202.3 5153639.8 12088692.7 1478541.9 1597373.4 0 0 993596.7 667880.4 2806181.4 13077990 6338640.8 12896993 12522389.1 14911064.2 13850042.2 8754824 7382207.1 10350234.5 6839105.7 9185015.1 7787340.9 12123371.3 5475257 6840286.2 12034702.6 6373148.5 10820144.3 11545137.9 1669546.9 14580790.4 13735285.7 13851258.9 7681909.6 6696581.7 6666569.4 6531491.7 11545288.2 10115360.9 11670376.9 13735828.9 6018973.5 3593594.1 0 8080218.7 16078373.9 11381187.3 11978979.5 6014588 7887507.4 7820753.1 7816728.1 952461 712113.4 0 0 3128840.3 0 5796001.2 3492845.3 16537415 2349693.7 10384666.1 5677711.3 10992222.5 14097315.7 11599751.7 14036733.4 8514911.7 11389560.9 11145415.8 12791195.6 15649728.8 12677332.8 5696736.4 8582106 3781950.5 6549438 8024359.4 1743066.2 1947407.3 11211571.6 9605463.5 6810669.8 9445840.1 12585408 13149320.5 7616888.4 2473213.3 13593009.4 4577061.8 11322557 3403323.6 9202185.4 6521075.6 14052403.6 9659547.2 6259027.8 12916182.8 9792171.3 9067577.9 4643002.5 2071296.7 2292570 0 0 643279 1096958.6 11338156.9 5649261.3 4906100.2 7120347.5 7454486.6 8420315.2 6387740 16890003 11660978.7 6653148.1 10473778.8 5877025.1 13841117.8 9256416.8 10901454.8 8048528.8 8944776.5 10290105.7 12785886.2 12021817.8 1318207.9 820558.2 13765105.9 10779547.9 9305020 7080269.5 8076422.4 11636079.3 9101429.3 6407398.3 9593203.6 11102648.3 0 12452743 9750926.4 4486209.6 11690477.8 15428708.4 7249354 10478975.9 8585201.1 478158.1 529446.9 0 14436881.1 453.1132_61.6 C06825;C07601;C09279;C10509;C16855 Amlodipine;Ginkgolide A;Nodakenin;Ononin;Formononetin 7-O-glucoside;Gonyautoxin 1 M+2Na-H;M+2Na-H;M+2Na-H;M+Na;M+ACN+H Multiple InChIKey=HTIQEAQVCYTUBX-UHFFFAOYSA-N;InChIKey=FPUXKXIZEIDQKW-UHFFFAOYSA-N;NA;InChIKey=MGJLSBDCWOSMHL-UHFFFAOYNA-N;InChIKey=CETRDCWBMBILAL-UHFFFAOYNA-N 453.1132 61.6 4;4;4;4;4 453.1661_29.6 5615973.9 7300606.8 1906449.2 0 21754347.9 11191431.1 9498536.5 17884808.1 21583779.1 14879322.1 4326605.7 12877604.8 11455073.9 16480162.6 15260125.9 14008246 23443211.4 14044895.6 7295565.2 19075493.5 12372261.5 11055733 15219367 5630454.8 40237925.9 0 0 20715419.1 15172716.2 13633913.8 21393228.1 16184170.8 7090703.1 12018563.9 11138910.9 12077795.3 17365631 15323520.3 14804878.9 14938704.2 8585929.6 8738523.1 10101843.6 15232889.7 7217196 11128691.8 10037048.2 24943752.9 3662464.1 5450318.6 5175296.8 7671759.1 6580271.4 3876908.9 15646004.4 13866393 12984604 11973305.7 10524313.3 14627038.9 15923227.7 10323586.4 11676052.8 13224673.6 15498923.2 11516688.6 11043831 13728510.2 10207368.1 21690833.9 17325608.7 19784164.8 10074983.3 15945007.7 4714786.2 0 53981853.4 12264985 17290380.8 17280695 12042730.9 17861041.2 8996485.4 13004642.8 12356870.5 11999665.1 13061181.7 14709535.7 16430353.2 10285772.5 10106338.9 12114291 20231490.7 11302171.3 9461237.9 11509065.5 12155512.2 4524857.6 0 9662375.4 3782829.4 0 0 17639792.3 11571763 9737201.5 11958426.6 18028164.8 12428139.3 21300912.3 12728826.2 12787823.7 18895597.4 16061085.1 8064500 19377809.9 5766632.9 8779899.4 13030216.2 10882152.1 16466405.9 5513874.2 12242786 0 14120554.2 7650494.1 3637622.5 17152833 8392743.3 11880752.8 13091438.5 7967995.2 17021412.9 20610749.9 18257153.7 8964926.4 17124691.7 33853745.4 21875145.9 15685633.3 13950732.9 11516159.6 12783514.2 25973105.9 15448936.3 15680493.9 0 1506573.6 10098844.9 8182598.4 3313208.8 2560247.7 14542337.1 14389908.6 8936312.7 16081055.7 14676723.3 34220983 10145729.3 11069166.4 14538292.5 11360290.5 14288474.3 19825922.1 7953093.4 8949176.1 9714452.2 10221224.4 10113898.1 12555680.6 18529925.9 14599648.8 12808730.5 3030955.7 3858846.5 7625440.1 16192222.6 17315448.9 11349169.2 17698812 10735111.1 19310684.7 16328223.7 13588897.7 23290089.3 15026179.7 14839910.8 16029165.2 43503380.5 15429764.6 8888427.9 15226734.5 10946956.3 10505048.8 10711064.3 13043642.9 2587263.2 5277405.9 7618649.5 10125062.6 3642814 5109851.1 12764668.5 13933244.3 16341532.6 8127458.5 8933563.7 16760949 11251942.7 7518506.4 23270947.8 18995541.9 7387960.3 24001712.8 8924085.2 11923455.6 6787796.2 12450459.3 22362836.6 28925482.8 17621363.2 12668442.7 0 0 14865248.7 9051035.7 13530812.9 9080570.8 18585706.6 14070803.7 23438786.2 13576149.7 18881389.9 18255205.5 2280141.1 13570848.9 6729125.2 16029892.2 10200821.7 9325754.7 14210496.9 6964811 21722978.5 0 2014334.9 0 7822931.2 453.1661_29.6 C09319;C09724;C10386;C10887;C11725;C15027;C18412;C20452 Abyssinone V;Lonchocarpol A;Senegalensin;68-Diprenylnaringenin;Senaetnine;Styraxin;Avizafone;LDZ;22-Dimethyl-34-bis(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate;Silafluofen;Norsolorinic acid;Norsolorinate;2-Hexanoyl-1368-tetrahydroxy-910-anthraquinone M+2Na-H;M+2Na-H;M+ACN+Na;M+2ACN+H;M+Na;M+Na;M+2Na-H;M+2ACN+H Multiple NA;NA;NA;NA;NA;NA;NA;NA 453.1661 29.6 4;4;4;4;4;4;4;4 453.3767_24.6 109140.8 1690847.6 387056.8 0 466374.9 0 1439668.8 0 2382143.4 2340001.8 0 313760.8 683477 173466.8 196058.5 185594.4 1369911.8 1508367.7 2921465.2 1294098.3 2112110.7 2262557 1054417.9 554607.8 743851.5 857247.8 599755.7 3491044.7 1751251.1 418650.5 649232.6 0 577802.3 1195580.8 887736.1 976457.9 348433.1 539053.3 2321241.6 1283921.3 622457.8 925165 159721.3 740597.1 5389776.2 479632.2 666121.5 1991201.9 596896.4 162077.2 1020681.2 245610.2 304781.2 783740 766253.4 490714.7 380783.4 715851.4 237401 418276.9 618114.9 1210747 395959.7 666897.9 508024.3 933190.6 1221984.7 617178.1 644792.2 675182.7 588605.4 836392.5 4239589.7 964569.7 3545995.3 0 362665.3 1687409.4 1869668.5 613998.9 693917.5 897910.6 988026.7 756641.8 1739066.3 724699.7 1878951.4 431016 1274575.9 1139393.6 353598.2 2291110.9 867633.7 407619.4 940833.3 1004380.5 0 0 0 3799978.5 0 298521.8 0 395372.7 3559781.8 1459793.2 2768330.2 2606513.3 1076822.6 688251.3 883567 628265.3 2420922.2 664881.6 437078.6 455797.6 475759.7 0 1500924.2 499728.5 0 0 2867491.4 0 821043.1 2098135.9 3133682.6 931909.8 548768 472277 99198.2 1813087.8 1105282.3 683873.2 125212.3 277121.1 473477.2 0 717482.8 1214457.1 1055010.8 880975.8 348829.3 738191.4 860409.9 1188961.4 0 0 0 1038870.7 1177151.7 175716.6 0 1585017.7 1003833.6 460789.2 1141118 1526432.4 1422404 363214.7 744329.8 787918.9 611155.4 697112.6 928383.2 1799438 634878.4 520506.8 0 607544.4 1210619.5 536998.2 431262.9 0 187768.7 1113128.2 918438.1 339871.3 886878.5 569368.3 0 2013963.9 226000.4 4475555.2 0 186015.3 1544663.1 303851 1361413.9 704810.8 332513 0 4605841.2 0 1626372.5 418471.7 3142087 0 576263 1660455.1 1136259.6 5928861 1305094 0 654389 759514 860111.1 0 764581.6 448383.4 504734.7 545597.5 0 879666.4 439381.6 722609.2 762420.8 2506895.5 0 613567.8 1011071.7 746296.3 962194.7 424737 0 1156139 701708.8 0 0 2015336.3 3386468.6 3308579.3 623553 527611.6 0 958911.7 0 928046.7 556168.5 504519.7 736377.4 967433.9 513265.8 759821.6 580563.4 1108240.1 997975.7 453.3767_24.6 C03313 Phylloquinol;Vitamin K1 hydroquinone;Phytonadiol M+H Unique InChIKey=BUFJIHPUGZHTHL-CCNXOCMANA-N 453.3767 24.6 3 453.8387_54.2 3778903.1 2990953 3509345.9 3183169.8 6345174.2 6101981.7 3046185 5977395.7 5164013.9 6231997.4 5378585.8 3852416.4 5238621.4 7535820 3006143.3 4663579.6 4989237.2 7323957 4829311.6 6534376.5 5339197.6 5982067.8 4085170 4604576.9 4529717.3 2955390.3 3058362.9 4497170.6 6906256.1 5843856.4 5931254.5 7077442.6 4845722.2 4198241.4 8024995.9 4450395.4 4695197.5 4174641.5 5494849.4 5671586 3220020.9 6200888.8 4654687.5 5960839.3 5601670.4 5380422.4 4508654.2 4670452.3 2539141.8 2711530.2 3318921.8 3757838.2 3450607.5 3953343.3 5557365.9 4755816.5 5771442.2 5469387.1 5602753.2 5563099 7680035.6 8960833.2 4811383.2 5113029.9 7371473 5995000.8 5807419.9 4693696.4 6084524.2 4694941.1 8920792.6 4624448.9 4784013.9 4154228.7 3453209.2 3674852.9 5204084.5 5305566.2 4256957.4 5448436.1 3731041.1 5954033.1 6793634.5 4461787.5 4859998.3 5208639.5 4649703.4 4898273.3 5474964.2 3336723.8 5338608.1 3132788.1 4020148.3 3689883.9 5279164 4075691.2 4690035.3 2886723.6 2611293.5 3143385.7 3679983.5 2528515.4 2773831.8 4736691.2 3856143.3 3486320.1 6166266.5 5837219.7 4574350.3 7072196 6101268 6206118.8 5694658.4 4561531 6358094.4 4978686.6 3914249.1 6068225.5 5417293.3 3266576 5712230.2 5883022.6 5094049.7 3015122.7 6770526.7 5371695.1 8673322.5 4797003.3 4848982.7 5555812.3 4240095.5 4258327.5 6302721.5 6496512.6 4421486.4 3334372.1 4681393.8 0 3265081.8 3344873.3 4404462.3 4349546 5550030.1 4400667.4 4874329.8 6747385.3 3638442.2 2762314 4046798.8 2995146.8 3251151.9 1823877.5 6269924.8 5913308.3 4194261.4 5787197.5 3794031.7 5668954.9 4671162.4 5406751.5 5410373.3 5853353.4 4559637.3 4167988.3 6378370.3 6706151.5 4335781.7 4127397.9 5077142.2 3576926.8 4019571.2 5387147.9 5183384.2 2693167.6 2022535.8 4036102.4 5160822.2 5431038.5 7811609.3 5876281.2 5217805.4 5305939.5 4280573.9 4305147.8 5912429.3 5583719.3 5528843.4 3979848.1 6710839.8 6326286.6 5013176.2 4942463.7 6777611.4 6419610.5 6329987.6 5457284.2 3919162 2231591 2977851.6 3465821.1 2946967.1 3344767.3 5063070.6 5282503.9 6630577.2 5160703.6 6758947.3 6182102.4 4855739.9 4887271.9 5022464.9 4394335.7 4980159.4 4945658.1 6579406.4 4215679.8 6451240.7 5185623.9 5179657 6790957.1 4349407.7 6905241.8 3222884.6 2413239.7 4664599.5 7687004 4409071.6 6150925.9 4516934.9 4858841.2 4762991.6 4389358.3 5382482.4 4283448.5 0 3573467 3313786.9 7123986.5 3951831.4 5938891.3 5959767 6220624.1 3332141 2579588.6 2748145.8 2992328.7 3743794.7 453.8387_54.2 - - - - - 453.8387 54.2 4 454.1553_276.4 0 120306.2 460630.5 0 0 337432.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285262.6 358951.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249466.8 299553.6 0 354268.8 0 0 338103.3 267070.4 392456.3 377136.9 583780.5 337344.3 498018.7 310900.8 312576.9 0 368531.9 402483.6 0 0 0 0 328213.9 0 0 341783.6 411999.1 365727.5 0 501109.7 738171.7 0 0 0 0 319137.2 310136.9 0 0 0 0 0 0 292663.1 0 0 0 258102 131986 0 0 0 319563 260532.6 0 0 0 427106.7 469098.6 308289.7 467205.1 0 342931.9 0 0 0 0 0 347849.9 0 0 0 0 0 381378.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 501739 0 355599.5 0 265530.6 311661.9 537004.5 0 0 0 0 0 0 0 0 0 0 0 0 213630.1 0 0 0 376762.9 0 0 0 251201.1 0 173004.3 0 0 0 0 0 476199.3 0 0 0 0 0 0 0 0 0 0 451316.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252860.6 0 377937.9 357857.6 379689 0 396224.3 410504.7 353988.4 251344.5 453268.6 299093.9 323140.4 335370 0 0 0 464240.3 0 0 368136.5 358434.6 0 510921.8 277719.5 0 0 0 0 0 0 0 0 364288.3 0 0 491238.3 0 0 0 0 0 0 454.1553_276.4 C12679;C13652 Berberine chloride;Ampicillin sodium M+2ACN+H;M+2ACN+H Multiple InChIKey=VKJGBAJNNALVAV-UHFFFAOYSA-M;NA 454.1553 276.4 4;4 454.1703_27.8 0 0 0 0 3357847.5 4187310.7 2435131.8 4593367.3 3734146.6 846650.2 0 2768717.4 2396836.2 3521714.6 4955188.9 2521394.7 3394355 3065050.2 0 3716786.7 1644959.9 1595526.1 4036848.5 1421342.6 9152810.8 0 0 5349708 11248218.9 2388021.3 5521047.2 2792175 5738033.1 0 0 0 2725485.8 4001511 3378212.1 6039912.8 7142331.8 1962679.8 2176627.3 3564224.3 4510067.5 0 878472.5 863481.9 0 0 1045524.4 0 0 0 3927597.5 1787968 2943732.3 3603200.3 3757661.8 3390825.9 3172869.8 2293664.4 2774835.4 2728782.2 2614718.8 2990710 2740651.4 2328041.8 0 5066244.4 3335055.5 4734393.2 2685959.6 7112740.9 0 0 12523637.5 13368784.2 3299184.1 3534160.8 3241633.7 3332578.8 0 2694496.9 2660998.8 1892965.1 3205455.4 3143949.8 3752373.2 5042736.7 3272153.9 2766680.7 3716441.7 0 2454884 1713253.5 0 0 0 2410737.7 0 0 0 4616562.2 0 2678702.6 2144693.9 3522388.8 2481568.5 3940410.1 1716258.6 3857821.7 3973988.4 2342623 0 2970153.1 0 3715389 2104992.1 5238387 2275382.8 2561434.1 3116751.7 0 5148968.7 835281.9 0 2731073.3 0 1186713.2 2529959.9 0 5041422.9 4167068.7 3077418.3 0 2933916.3 7991941.8 3463360.4 6150507.9 3148523.3 3604314.2 1174396.4 3846076.8 0 5883012.5 0 0 14053618.7 0 0 0 3517440.1 1747604.8 5642789.1 2786731.5 1612727.6 8798008.1 3895807.6 5627940.1 3554298.5 3375670 316685.6 3947412.3 6059873 0 0 0 0 0 2995787.3 2522302.2 3639425.8 0 0 0 4815586 4282836.2 2294199.6 3719492.4 3918992 0 3522023.2 2621226 3847204.6 4117073.2 3569076.5 4041124.6 11644572.9 3782547.4 0 3046400.5 1909315.2 4644273.9 1743184.3 887133 0 0 0 0 0 0 3381033.6 2212302.5 6610410.2 0 0 2450674.4 0 0 4003269.4 0 585929.5 3486707.4 3927846 3213499 0 0 2840962.9 5275683.2 2910069.2 0 0 0 3038307.2 3603393.6 0 2917255.1 3446664.7 5675192.2 2996634.2 4283452.4 3614437.4 2787913.5 0 4267301.7 0 3654517.6 14156483.5 2668170 2420626.4 1979082.5 3479582.8 0 0 0 2089100.2 454.1703_27.8 C01433;C01604 Loganin;Phlorizin;Phlorhizin;Phloridzin M+ACN+Na;M+NH4 Multiple NA;InChIKey=IOUVKUPGCMBWBT-QNDFHXLGSA-N 454.1703 27.8 4;4 454.2929_38.3 48035418.4 89573814.2 87231456.7 93158361.6 26512879.8 27508004.8 30226912.1 56267008.2 35536191.3 64237962.9 62644280.8 38143389.4 32344278.2 45309016.1 49113438.3 57985181 41398371 28216098.5 85304980.4 28767377.3 29559410.6 39152507.4 30910945.4 36746019.1 37005529.3 102303592.4 90755568.3 74911067.4 41149652.8 62522708.1 43653257.5 52012300 38993536.5 32446187.6 33338050.5 41382998.8 33056988.5 35847687.5 38759260.3 38699195.6 38613096 36375562.7 44005131.5 26279869.7 64812121.2 26750999.5 51629241.7 33635942.7 77406168.2 81374548.7 84400126.9 92478869.6 99345233 78802971.6 39101755.4 71661594.6 46194880.6 49856513.9 25795317.1 21841142.5 43672475.7 35060884.4 72543330.1 38004855.3 44220817.3 28307513.8 56494829.8 28956361.1 24911108.8 36469712.8 36408475.9 31506463.7 31190708.7 42962145 83184388.7 62813569.1 30378287.2 35425771.1 45109905.4 20834615.4 56914989.1 21707763.8 40943481.8 51982973.4 48644569.3 49081506 46904636 81192994.3 19464825.9 37388971.8 49830473.7 63437893 47341481.1 50138781.5 50326721.2 45949708 30550559.8 91037586.8 92149469.3 76230582.1 88296217.3 91866240.3 96325531.4 37722295.4 50029270.9 54293648 41484450.9 41590407.3 32396859.2 36929799.4 38606999.7 57990776.1 34641822.1 59468676.2 29437657.1 62276707.9 38805807.5 34490178.6 44603264.1 31721654.9 62483048.9 37054668.3 41113124.5 72655244.6 42006127.4 51066427.4 28697210 35496285.7 31769688.2 40877633.3 40374722.3 36937101.5 37217257.9 65887905.4 37464466.2 35984859 43828993.1 14066446.9 32587551.4 35556413.7 25409928.2 55024728.3 62159231.2 46723092.6 18408621.9 48617051 100579797.1 88884299.8 94387678.4 100291755.5 80947913 111834749.2 39193792.4 56161856.9 18267203.6 40844201.4 37580958.6 46116560.2 40072922.1 36258493.8 49161679.7 33880455.1 48529342 23353071.2 52766473.9 27106490 31330573.1 39237853.7 38294814.8 37280514.9 22993239.3 29088226.1 46856026.7 91675143.3 97856514.4 70137615.5 45907952.9 38383023.8 47326293.9 40775855.2 35182821.3 31028342.7 40937417.4 63153347 51595431.2 35029026.5 62443681.7 30582038.8 55286176 32501105 37619522.1 34965107.7 42856776 51890834.7 61609012.9 43699142.3 84876908.3 57614685.4 84919710.6 88751870.9 90660364.5 88668102.6 52629093.7 42181490 45173595.8 60790081.8 27812898.2 34695235 32272872.4 36161671.6 30273628.3 32589518.9 48256867.6 54892079.3 29915933.1 48909487.1 24897661.6 38882811.3 50924162.6 43916192.3 32299801.6 27599525.8 90824890 91435647.3 33474165.3 33904307.6 45448218.2 32597046.3 32998781.9 50957454.8 41227046.3 45860296.3 50861663.8 32536565.7 28257484.3 48908043.2 47866486.7 28467030.7 39127233 29275918 52565696.1 55230986.3 35215103.9 98788543.5 101227035.3 80541221.8 65547099 454.2929_38.3 C01588;C02185;C03805;C15687 Ibuprofen;Plastoquinol-1;Stearoylglycerone phosphate;Borrelidin 2M+ACN+H;2M+ACN+H;M+NH4;M+H-2H2O Multiple InChIKey=HEFNNWSXXWATRW-UHFFFAOYSA-N;NA;InChIKey=GTPATKZCXDKGQS-UHFFFAOYSA-N;NA 454.2929 38.3 4;4;4;4 454.3893_26.7 6317671.9 7304189.5 3397628.1 4081516.3 7098353.3 6880663.4 6880853.8 5420595.3 11810870.1 15722541.7 5865977 7837482.2 5170796.4 5531797.2 6442873.5 4554719 4747764.8 7958637.1 14074267.3 7205982 8839096 10983047.7 6606075 5933125.9 6620901.6 4825878.5 5020603.2 15689321.1 9965753.4 5003455.1 5890706.7 4863478.9 6384139.4 8682941.7 5546538.6 5644281.2 6526489.4 6396422 8464188.7 8268583.9 8492014.5 8423635.7 6888916.1 6766093.2 15352713.3 8280374.9 5397304.9 8393026.8 3942999.1 2097015.1 8709910.7 7055352.8 2066081.2 3038062.7 7658665.4 5289991.9 9925583.7 10015589.7 5881845 6472230.5 5138171.2 5722802.6 5771991.6 6591745.7 5426922.8 9216608.9 7260768.8 6520833.6 6489295.4 8029712.1 5356597.9 8851223.3 10103428.1 8300119.4 3954794.7 3745576 5049794.9 11535775.2 8574055.2 7387840.4 12046872.3 6997704.4 5027465.4 5771920.2 12610950.5 6626435.1 12224106.5 7297027.9 7541730.6 8062282.7 2154504.7 14696335.5 4133059.4 7740539.1 5509900.8 9026826.5 6345423.3 2507196.7 3501230 10217695.3 8812857 953259.7 3565237.4 4782410 11228742.7 10924764.8 7242668.6 11301485.5 7887536.1 8836547.7 7196242.2 8372017.4 8955859.9 5849340.9 8214962.3 7376458.4 7143474.5 7596587.3 11050881.5 7573204 4474680.8 7897347 8696665.3 1588806.3 8595583.6 11686519.5 7321409.6 6154895.9 6880108.8 7358467.8 6228760.7 12396488.7 7636678 10344428.7 5628666.7 8679288.3 6774224.3 0 7257296.3 8898191.7 5415780.9 8637992.5 6740194.7 5698767.6 6449603.8 10349831.2 0 0 5360577.4 7474023.9 3147259.8 1471339.6 5938775.8 6465078.5 5289848.3 4604722.3 8440369.7 6510946.8 5551164 6506253 9714551.1 5294726.4 5644887.7 6734752.4 9537868 14748762 7134801.5 5859358.7 6842069 8882175.1 7497944.5 9317985.1 8038266.6 3068908.4 1308701.1 8899465.3 7338359.2 6920825.9 11118851.8 7292640.1 7385004 10810899.6 5102511.3 11275137.6 8180673.8 4363191.4 11600837.3 11928589.1 8967769.6 5582134.3 5276443.9 4886988.8 11100087.8 8620996.4 10397154.1 7097547.4 2137934.7 1201546 9652000.4 9421528.9 1748061.6 3091025.7 8843698.9 7298231.2 6712704.7 10299775.2 6266662.5 5704966.5 6912592.1 6107855.3 8004882.5 9160164.8 9470452.8 5514770.8 4652784 6482173.1 8746466.8 11456790.5 5468425 6634365 8849830.1 7565594.8 1303810.9 1755904.7 6338659.1 8703290.8 9803335.8 4920015.5 4440074.7 10751046 12513592.4 15720934.5 7096437.7 4508814.5 0 6878740.9 7111344.9 11337532.5 8055982.3 5531040.2 5665536.6 7371668.2 7176828.3 4513717 1514367.5 10581691.5 7182259.1 454.3893_26.7 - - - - - 454.3893 26.7 4 454.5734_52.3 946314.2 0 0 0 0 1041719.4 622605.3 0 0 6226870.8 877717.6 6700604.2 4118896.7 0 5976739.7 856879.9 352554.3 4622271.7 79313 1298693.2 0 1853116.1 0 2580089.4 1665221.6 0 0 0 786458.4 0 0 8169281.2 4379688.6 1934766.7 0 0 1623879.5 1368164.5 1767735.4 0 156134.5 0 460971.8 12787841.7 0 2602280.1 1135427.5 521772.8 0 0 0 0 0 0 0 1287571.4 2022004.3 1808541.1 0 0 0 2811064.2 4469930.2 1543822 2682215.9 922651.1 15134147.7 1820105.1 0 0 3640038.6 2830808.7 3212296.5 398479.3 0 0 3156076.1 0 1770917.8 1024988.3 2025109.7 2514775.7 0 2329752 0 0 1187026.7 885253.1 330581.1 0 416298.3 0 0 1875571 695195.9 0 1311341 0 0 0 0 0 0 1925764.2 1215318 490763.9 0 971634.4 0 0 0 2014072.6 0 1450637.4 1813283.7 0 1113168 0 3299984.6 4670376.7 0 2560738.8 2367916.1 0 0 1335008.8 0 878265.5 14862506.6 0 0 521073.7 699709.5 1164907.5 1882452.2 0 2334202.8 0 386986.8 569343.1 0 634613.4 5441154.2 0 859189 0 0 0 0 0 0 0 0 439582.2 0 1805725.4 0 475334.1 0 0 574714.5 0 0 665955.4 6731244.7 0 322963.4 0 424085.9 0 160019.8 0 1299802.3 0 0 0 0 0 879165.8 0 4745977.9 0 5324954.5 2540009.9 11239008.1 0 469004.5 0 1787901.3 0 0 0 0 0 0 4088738.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3348288.7 0 5810579.2 0 0 1671326.4 0 0 0 0 0 509152.1 0 0 0 0 0 0 0 3141942 1353544.8 0 620534.9 998662 0 1758982.1 633437.2 0 1056025.6 1378188.1 0 0 935959.7 0 0 0 0 454.5734_52.3 - - - - - 454.5734 52.3 4 454.5897_69.4 0 0 1189155.6 0 0 0 0 0 0 0 3110868.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1243217 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1326599.3 0 0 0 7599570.5 3538086.7 0 0 0 0 0 0 0 0 0 0 0 0 910967.1 0 0 0 0 0 0 0 3873495.5 0 0 3335726 0 0 0 1663675.9 0 0 0 0 0 0 599368.7 0 0 0 0 0 0 0 0 0 0 0 0 3263154.9 3706419.5 0 0 0 2014204.5 0 2112307.2 0 736635.5 723712.1 2313622.8 0 5461444.2 0 0 0 0 0 0 0 0 2834444.6 2540003.6 0 0 402066.2 0 0 0 0 0 0 824002 0 0 0 0 0 919874.4 0 0 0 1687649.6 0 4259170 135063.6 0 0 4589688.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5534560.5 340310.8 0 1332952 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1765735.8 0 0 0 1681908.8 2332586.8 0 1463445.1 0 0 1518589.6 0 0 2085548.5 0 0 0 1670638.1 0 0 0 0 1449038 0 0 1220209.1 2702201.2 9273749.8 2755747.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1323454.2 0 0 1033046 0 0 454.5897_69.4 C06723;C09825 6-Carboxyhex-2-enoyl-CoA;23-Didehydro-pimeloyl-CoA;2-Hydroxy-6-oxocyclohexane-1-carbonyl-CoA;6-Oxo-2-hydroxycyclohexane-1-carboxyl-CoA M+2H;M+2H Multiple NA;NA 454.5897 69.4 4;4 454.6044_57.8 0 21549599.2 9322532.1 9236760.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9304713 9137904.9 1859460.2 4613365.7 0 0 0 0 0 5667708.3 0 875690.1 4260264.2 0 0 0 0 0 0 0 0 0 0 8689215 9316764.9 15923782.5 19196488.3 11038775.8 11834114.7 0 2644711.3 0 0 1406071 4325539.1 0 6881973.6 2357773.5 4248825.7 9573487.5 7689477.9 2366125 8736256 7353013.6 3297806.4 0 0 911751.9 9807815.6 11997463.6 10063206 0 4519373.2 0 6504516.5 3915608.6 1845465.6 5730393.3 14578160.3 4915476.4 1560270 0 14287810.7 6306707.5 0 5973612.2 0 3160531.9 6979911.7 0 0 0 11017608.2 12439876.2 21728986.2 22287433.3 10933090.5 9868108.4 0 0 0 1551342.5 0 0 0 9911367.4 5219990.7 0 10800241.3 0 0 10577210.2 0 0 0 0 0 0 10360594.7 3025450.6 7473141.9 7781386.6 581162.5 0 2710294.5 0 0 1351748.8 0 0 0 4211372.8 0 0 7859390.7 1690864.9 7084058.6 15688862.8 0 3599031.9 4189748.7 7835693.6 10143942.2 12627403.5 15867941.5 7885956.1 14354608.5 0 0 2064468.9 0 0 0 664503.1 0 0 3105534.8 0 0 0 4014764.9 0 0 0 0 3094312.3 0 0 8837469.9 15078530.3 0 0 0 0 0 0 0 0 0 8410337.6 0 15776867.2 0 0 0 0 0 0 0 0 0 9006422.2 5097753 15745162.2 17593900 9994765.1 9386900.4 0 0 0 6589712.9 1904232.9 0 0 0 4458847.6 2921415.1 0 0 1295339.3 1274800.4 0 0 0 0 0 6325380.7 9803615 11676589.1 0 0 19815363.3 3237333.2 0 0 9252591.4 3752906.9 4136501.4 0 0 0 0 4789012.9 0 0 0 0 0 11194757.4 13330968.2 17640536.6 0 454.6044_57.8 C04316;C05267 (1-Hydroxycyclohexan-1-yl)acetyl-CoA;3-Oxooctanoyl-CoA M+2H;M+2H Multiple NA;InChIKey=WPIVBCGRGVNDDT-FFJUWABQSA-N 454.6044 57.8 4;4 454.7016_56.8 0 10631707 10976212.1 10200346 0 0 0 0 0 3784568.6 2576497.8 0 1135471.5 0 0 6668833.3 4247378.6 3350466.7 2079831.6 0 0 0 0 0 0 7940715.3 11496551.8 0 0 0 0 0 0 2381833.7 3765809.5 0 2758372.9 0 0 0 0 8836558 0 0 0 0 0 2959927.2 7100874.1 13289476.4 11556204 15784477.9 4290901.3 5881476.2 2885114 0 0 3443146.7 2904748.3 0 0 0 0 0 0 0 0 0 2309945.4 0 0 5749349 0 0 12279442.5 0 0 0 0 0 0 0 3129619.1 2762053.1 0 0 0 0 3527697.2 6033974.5 0 0 0 3799009.1 0 0 3669353.1 11332928.7 8583678.8 11845952.3 13920407.5 0 14637952.7 0 0 0 0 0 0 0 0 0 0 0 3809114 3513255.3 3580818.9 0 0 3272914.7 0 0 0 10077897.3 3102269.1 0 0 0 0 3678779.2 0 3805289 0 0 3508795.3 4170582.5 0 0 2910348.6 0 0 0 0 3646298.1 3875497.3 0 13365814.3 0 8236386.9 16319778.7 10462944 7935871.2 0 3001686.4 0 0 0 2668720.3 4467849.1 3587120.1 0 4389670.7 4235993.7 0 4256530.5 4139795.5 3773481.5 2222553.9 0 0 2788654.7 0 0 9714548.3 8212711.7 0 0 0 3317462.8 0 0 0 0 3100724.6 0 0 0 0 0 0 0 0 0 0 0 3058473.7 13491446 12303998.6 12288349.8 14420672.6 10448008.1 9559469.8 0 0 2564758 0 0 0 0 0 0 1989378.2 0 0 2386714.1 0 0 0 3576816.9 0 0 0 9357807.5 6964193.5 2572234.1 2404149.2 0 0 0 0 0 5754817.5 0 0 0 0 0 0 0 0 0 4022897 0 12345557.8 8497777.6 11312098.2 2119204.3 454.7016_56.8 - - - - - 454.7016 56.8 4 454.748_56.1 7195332.4 7785680.3 4209365.9 4555879.3 7290803.9 7593056.2 7890830.6 7964818 6709268.5 7257826.3 6746898.2 8380530 6547281.8 8612538.4 8344279.8 8063762.5 7256524.3 6455392.3 6566630.5 8290118.6 8641811.2 9733339.5 10508524.3 8030411.1 9017326.5 5282628.8 5126314 11105881.7 9778978 10019860.1 9180041.9 8730638.5 8390772.3 7556030.3 7152882.4 8107438.6 6920534.1 7891713 9004923.5 7057839.6 8062004.1 8965534.3 9542905.6 8180385.9 7779236.2 7843070.4 7746552.2 6505289.9 6470936.5 0 0 0 10185382.6 10924031.6 6875748.2 9007020.8 7525936 7113712 7139695 6586855.2 8678625.7 7446766 6253389.3 7768036.4 7121484.3 8858328.7 9205264.5 7676043.8 6827877 7553012.6 6892775 6339878.2 6821864.6 7521866.6 0 11730721.4 9006496.8 7967448.6 9258008.2 7730518.7 7033205.5 7487307.7 7044198.4 6283442.1 9780696.6 8187609.7 7901610.7 8913983.8 7084426.5 7014576.5 8747208.6 8075050.4 9464345.6 6346368.7 8039162.2 7946697 6920555.8 0 6691707.5 3745078.6 0 0 0 10583596.1 6768905.5 8562479.3 6659176.1 9354325.6 8882235.2 7464320.3 8356703.7 6212527.7 6672046 6930477.1 7146681.6 6276503.4 7143846.7 8664905.6 8827229.1 7693423.7 7605505.3 8811437.7 9191910.4 7744342.7 6879035.5 9860454.8 11375379.7 9333758 7597237.1 6625345.2 8505460.9 7640657.6 8305372.1 7077278 7160586.2 6336584 8767953.6 0 5608750.6 9148683.6 9167484.8 7596619.3 5683557.5 6592917.2 7025538.6 8510450.5 0 0 6368753.5 0 4770119.6 3971373.4 8189648.2 7317121.7 6164749.9 8137789 8617708.8 6524227.6 7140841.5 7972164.6 10304432.7 7399462.7 6885635.8 7752790.8 7128568 6297187.5 7584496.8 7674542 9575161.8 8799145.7 6473186.4 7757161.4 9178440.3 4536316.9 4624271.8 8978070.4 9186170.4 7669888.2 6767883.5 8435291.4 7259848.6 8739590.3 9723087.7 7369142.7 10128669.1 8101001.4 8252375.8 8372909.2 8182119.9 8898554.7 8151030.9 8098025.3 7698021.9 8355904.3 7031945.1 8171860.2 0 0 0 0 0 5391361.1 7313409.4 10896837.1 6508768.8 8513730 9672580.7 8936220.6 8277300 7904602.2 7333497.8 6499814 9537180.7 9350492 6661681.5 8163407.1 8326580.3 6960441.4 6983729.3 6989708 8057642.8 8422477.7 3992076.2 6301543.6 7194462.4 7554983.2 10328551.4 8769714.4 8156302 8364265 8773928.4 5793495.3 8740295.5 9099684.3 0 7922250.1 7112475.1 6865340.9 9085469.8 8063464.5 7955321.7 6407010.7 8570423.6 0 5004823.2 0 7762458.5 454.748_56.1 C19224 23-Dibromo-1-propanol;23-Dibromopropanol 2M+Na Unique NA 454.748 56.1 4 454.8543_58.5 0 0 971135.8 986810.6 911754.5 1651081.7 2260203.6 2087993.8 2000160.5 1282704 2180191.1 2045360.9 1298428.9 1498996.6 1989646.9 1546867.9 1788940.1 1652947.1 1752431.4 1517564.3 1975318.7 1835197.3 1892104 2067733.7 1665958.7 1252285.4 1427041 2146432.2 1572958 1598679.3 1728493.9 1609784 2110577.9 1730822 1180783.7 2041026.8 1789734.6 1743293.5 2170941.7 1337494.1 842359.1 1358803.9 1640386.4 964838 921388.7 1574783.4 2371642.4 830052.2 1146986 836832.3 0 0 1199695.1 939538.6 1195837 1459161.4 1809439.2 1437098.4 1575846.8 2239312.6 1387816.1 1439656.6 1487066.3 2198262.1 2240242.9 1651155.9 1232568.3 2183920 1078967.9 1511607.7 1746279.3 1755087.2 1097618.8 1040722 1307914.3 1074045.9 1696602 2144427.5 1325484.7 1565695.6 1454468.3 1839193.5 757509.2 2094963.5 1768503.7 1571683.5 1486144.6 1516374.2 1547088.9 2490565.5 2085920.3 1830161.9 1518339.5 1628914.3 1464874.1 2142138.9 1365372.7 1081876.8 990580.2 0 0 2006757.2 3273681.1 2230795 1393368 1841690.4 1317468.7 1424421.4 1317576.9 1372202.8 1720714.2 1774747.2 969446 1636779.1 1051520 1436987 1246753 1939355 1956283 1420563.3 1533069.9 1655694 1665245.9 777700.3 1455312.3 1335493.5 535315.1 1735766.5 1827441 1787459 2025913.6 1505880.5 1368482.2 1397325.9 1621939.1 1937204.8 2103594 0 1732641.3 1534459.7 1430597.2 1333230.1 1690675.4 1492094.8 1778384.5 1987984.9 1233691.1 1263727 0 0 1779812.1 532069 1406325.4 2024738.2 1649714.1 2414402.9 1401704.6 1881707.7 1166563.3 1380801.7 1406814 897964.6 1763121.6 1527841.2 1409787.8 1551109.5 1279679 1508929.3 2257815.7 1960312.8 1624316.7 1740525.9 1557556.8 1435530.5 324783.5 1589620.4 1289878.4 2236192.7 1719708.1 1859714.5 1732593.6 1748903.8 1858671.6 1430336.7 1831467.9 1558298.7 2305125.8 1836360.1 2029198 1389055.3 1359199.2 1856718.5 1285498.8 1479247.4 1690342 1683061.4 1629042.2 511485.6 0 0 0 1719956.4 1775060.2 1921670.8 2217373.5 1748304.3 1686714.8 1739461.3 1967221.9 1292171.1 1811369.9 1736389.4 1630254.6 2317114.6 1691895.9 1692389.1 1923269.6 1676635.1 1170392.6 1671549.8 1745299.6 1684484.1 331029.3 734778 1568187 1621630.5 1470342 1955632.6 1794816.9 1691775.7 960384.9 979819.3 1765648.6 1893549.8 1489126.4 1282865.2 1506274.7 1870132.2 1658904.6 1512016.5 1933602.1 1881107.1 1594157.9 221526.8 1632927.1 0 923609.6 454.8543_58.5 - - - - - 454.8543 58.5 4 454.9443_61.5 0 0 0 0 3498910.4 4688202.2 8702899.9 4191296.4 4541564.8 2685314.5 8631302.9 314903.9 3885874.4 6102095.9 7734726.6 7219922.9 0 0 5554098.3 5802219.5 4663325.6 4590074 7518542.2 5686662.1 0 4043741.7 1776641 5235092.5 2253129.7 7468449.9 4711799.3 2778367.8 5942925.8 3730616.5 3217766.6 0 5035745.9 4788387.6 0 5399258.4 0 6377606.4 9884027.7 0 9545840.6 7954239.9 2558482.5 3152157.2 0 4705008.3 0 0 0 0 2407487.8 6077383.2 6642247.8 0 10510535.3 5476253.2 4095193 8740792.2 5132397.2 6472309.6 6183174.6 5571347.9 1426564.7 4913353.5 5462144.4 1945652.1 2713034.6 1684742.1 0 3909636.5 6978406.6 2412120.1 4357994.1 3507617.6 0 1134737.2 2924058.2 8151877.7 4882466.4 8870715.5 8163261.2 3331673.9 0 3269175.5 7071710.1 5711098.3 7093077.1 0 6142662.3 8628707.3 7331539.1 5824176.6 4175288.8 4472183.6 0 0 0 0 5648378.4 9106811.7 7647234.8 8749837.3 5413840.1 0 4578788.7 0 5413794.4 8106320 5077343.2 0 7547580.6 3216428.1 6209389.8 299593.8 6733920.9 2053543.2 5749714.5 0 0 4287373.8 7566569.1 0 0 7548077.3 8519022.7 0 5948102.8 0 4049443.9 0 4340049.4 7044923.7 5641322 0 5479298.3 7368593.7 5607228.3 0 5546376.4 7827799.3 1866047.3 5293615.7 6730952.2 0 0 0 0 2324785.8 9108624.9 3451194.5 4221369 7224540.9 5216176.5 10686435.5 5536949.2 5325827.8 8119713.3 5783457.1 9285232.5 4046800.6 7893621.8 0 0 0 5108006.8 7353081.1 3881957.4 4416632.9 6485555.2 5053676 3682921 5673705.8 0 5541290.9 848021.7 772596.8 0 0 8499651.4 5245325.4 0 4864976.5 4597078.7 0 3541707.1 6023934 4345365.4 3784500 1218465.4 5038604.9 0 5294511.9 5546092.3 0 0 0 5623117 0 2922248.3 12110375.3 8477595.5 3950579.4 10934600.1 4543708.8 4569035.1 2514452.3 2447805.7 6826812.2 0 4886908.8 7019335.5 6754335 2808960.3 2794231.2 2546234.1 6178710.8 5429433.7 9247603.4 0 5248383.9 0 2888707.2 4807840.8 4049336.5 5461619 0 2334780.7 0 0 3800172.2 0 4630390.9 6323821.6 4389657.8 3593544.6 4015846.6 3759363 6942579.4 3749718.9 0 5899113.4 0 0 454.9443_61.5 - - - - - 454.9443 61.5 4 454.9604_62.9 0 0 0 0 5425312.3 5961240.3 0 6256662.6 0 4806209.9 0 2646808.6 4265148.9 6722759.7 0 0 10292155.9 7088532.1 6484796.7 5057298.6 2252825.6 7207444.2 0 5752758.4 0 0 0 7027705 5707256.8 0 5892116.1 6471059 0 4574743.9 4421704.1 6173967.8 4806463.3 0 10739704.3 4834554.7 0 6236585.6 6203250.9 0 7692548.1 6594387.6 0 3315360.9 0 0 0 0 0 0 6623737.9 4544270.7 8124521 7113395.8 0 0 8033849.2 0 6364806.3 0 0 0 0 3992519.4 6906397.3 4560216.2 5926198.6 0 6219748.9 0 0 0 4533663.7 8672839.7 7530740.4 6556073 4113040.3 0 8283342.3 0 0 6698813.9 6967469.9 3306829.6 4209662.4 4557669 0 6865294.6 0 0 0 4740428.1 1811548.8 0 0 0 0 0 0 0 8510530.5 8331098.2 2908696.1 6740585.6 0 8328167.2 8570537.6 0 7645155.3 7765659.2 6355730.6 5274020.1 0 6904938.7 0 4725066.8 3523603.7 7406934.8 5178695.6 0 0 5725159.5 0 8696250 7456164.4 8333211.1 0 8369151.3 3783004.3 0 5262817.4 0 0 0 2505279.7 6940623.9 7696709 5193779.4 6092730.6 4962621.7 3791091.8 0 0 0 0 0 0 0 7186925.3 0 0 0 0 0 6623633.7 0 0 3170140.1 0 0 0 8844149.4 0 0 0 0 0 2982751.9 0 0 0 7203622.1 7466053.4 0 5667609.4 4727064.8 0 5367059.2 6870754.3 0 8045227.1 6054294.7 0 5489097.4 6823195.8 0 3619250.3 8388341 5479840 2860584.4 8096062.3 3621208.1 0 0 0 0 0 0 6677611.7 0 0 2330833.3 9613026.8 0 8242777.2 0 0 0 7940188.6 5194174.7 5215321.8 0 5629929 5981320.4 5370022.5 0 2012099.5 0 0 0 5906967.6 5650634 0 0 0 8491369.9 5034812 7200701.8 4826790.9 5376348.4 0 0 5914364.4 8007358.6 0 0 0 0 4638815.3 0 0 0 0 454.9604_62.9 C04399;C08075;C18468 S-Methyl-3-phospho-1-thio-D-glycerate;Oxiconazole nitrate;Imibenconazole 2M+Na;M+H-2H2O;M+2Na-H Multiple NA;InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N;NA 454.9604 62.9 4;4;4 454.9764_67.9 1039620.2 0 926125.8 0 0 3303163.6 1431947.9 0 1069878.2 1283432.3 1482004.1 2077137.6 0 1264975.6 0 1527070.2 0 0 1524257.1 1773330.9 4464352.9 0 1368756.9 1288672.9 1314532.4 918811.7 444546.6 1304030 5894786.8 0 4592319.2 0 1302504.7 0 1700226.7 1922872 1190729.2 1583852 8776202.5 5221977 1336306.3 2410615.9 3096350.7 1249847.3 6926954.4 5713989.6 3845191.8 2226394.2 1181023.1 965314.9 531914.5 147053.5 0 0 0 1934533.3 1034559.2 7640263 861071.7 1940647.3 5723099.6 0 3585843 722483.3 0 2452137.3 0 2635225.2 889344.7 3409827.1 724880.5 883759.4 5146350.6 954894.1 0 0 1069298.7 1060799.3 0 1031583 0 2079359.1 987621.6 947544.8 3936586.5 2694373.1 4584942.6 750209.3 3968974.8 3432390.7 0 4075627.2 701760.2 1410454.7 661995.8 7915194.7 2117254.1 2115118.5 0 0 606508.8 0 0 973084.1 5657455.7 1068599.7 1231070.7 5348037.8 847897.6 5356642.3 9437217.3 0 4441938.5 0 1038766.5 1000151.7 919187 4496841.7 3687397.7 2018562 3553610.6 1075088.3 3802461.2 0 1212719.5 784475.9 999279.4 5181081.2 1117391 0 1172328.4 872756.2 2661970 3006738.6 1056205.8 0 923907 0 0 960600.7 4006038.9 4204792.1 0 968230.4 3067570.8 878067.1 4709624.9 0 0 0 833318.5 1392149.4 0 5422986.7 1621430.4 0 1328635.8 0 0 1090047.8 0 1029964.4 2085596.6 1382154.8 4684013.2 8396601.6 1342473.4 3879905.8 4506935.5 1409778.2 7467601.6 1050602.9 0 937702.9 886961.1 1164407 1463621.8 0 2042667.3 2756471.8 1530413.2 0 0 6968427.2 0 0 0 1337075.7 1475926.9 1274155.8 2052728.8 1341645.8 0 1837961.3 3458926.5 0 843679.6 610235.4 0 0 837611 0 1274261.9 0 0 1377777.9 7991446.9 0 7458166.7 1085823.6 1812781 0 1271802.5 2529617.7 1242516.1 0 0 0 1222963 1556023.1 1649781.1 8892217.2 0 1003438.9 1580651.6 2536044.3 1391094 0 1312270 0 5508207 4444649.7 3519770.1 2351685 0 1717284.5 1757339.7 1046684.3 3819060.7 2008430.8 1497629 1396172 1340003.4 1989328.3 1072264.9 0 1302249.2 454.9764_67.9 - - - - - 454.9764 67.9 4 455.1107_61.6 5835977.1 0 0 0 4521124.6 2512089.5 1724048.4 1640355.8 1945126.9 2609499.1 1817930.8 1882847.3 3542510.1 2247481.2 1990498.8 2281592 2646643.5 2511020.1 2419536 2628127.2 2973448.4 1674404.1 2158775.4 2222946.2 2998345.6 0 0 2241192.6 2632257.4 2288550.7 2858340.1 2632128.8 2697759.5 2094263.7 3141736.4 2143430.2 2945250.3 2886806 1615931.8 3707151.8 4463936.6 2725913.6 3336177.2 5167499.2 3881568.5 3731515.4 6434911.3 4631090.6 0 0 0 0 0 0 3088878.6 3882258.3 4118483.6 4012204.6 2395848.6 1486523.1 3006151.8 1772256.9 2848401.3 1425857 1468269.4 2584971.8 1925532.1 1606680.8 4461989.2 2810285.6 3568746.7 3192219.8 3791031.7 4365246.7 0 0 3469601.2 2658486.1 4020153.5 4112613 4123413.2 2369000.3 6103224.7 2111867.2 2125815.5 2267290.7 3582367.5 2285382.4 3209396.2 1626157.1 2448318.6 4347223 1822040.9 2932240.2 4304679.3 1728585.2 3343854 0 0 0 0 0 0 0 3831654.2 2074991.6 3837186.8 3570075.9 3940737.5 3947619.5 2461591.3 1806316.7 2920240.5 2559157.3 3855527.1 3567503.6 3873130 1175600 1430327.5 3693311.2 2194323.9 2828709.1 3053814 0 4173435.4 3789466.6 3488802.3 2092025.9 1603299.1 1605140.3 1615818.9 3178380.2 4434380 3473995.5 4159854.8 1042143.6 1307749.8 0 1520511 5575293.3 3227333 4407207.1 2757460.9 3262320.1 3389795.8 2135165.5 0 0 0 0 0 0 0 993723.9 4527539.5 0 4217408.4 1629507.2 2870393.1 4749104.7 2992410.5 4025803.4 3521515.3 3830934.7 2750754.8 3364285 4388142.7 3516112.3 950103.1 2115574.8 2205581.4 2766036.1 1835658.1 0 0 3047016.4 4615353.6 2046105.4 2301850.2 3405952.8 4129784 2919939.5 1970781.4 4159789.1 1627865.7 3448390.4 709073.9 2704526.8 1745282.2 4176300.4 3084106 2240624 3949539.7 2314946.9 2253158.8 1729597.2 0 0 0 0 0 0 3478139.9 1248023.8 1666429.9 1807361 2352024.2 2287883.3 1373964.5 5046857.8 3739214 3268644.7 2868761.7 2259487.3 3920378.2 3809934.5 3134277.6 2086830.1 4282880.6 3054527.7 3847442.7 4561472.4 0 0 4139532.7 2663947.7 2246072 1495439.4 2223611.7 3051829 3055357.4 1605803.3 2556801 3122530.9 0 3725027 2504780.3 874516 3184293.1 4844167.9 1720666 2925514.5 2290065.6 0 0 0 4923946 455.1107_61.6 C12394 Kinamycin D M+H Unique NA 455.1107 61.6 3 455.2961_38.7 15181172.4 24153316.7 26210369.6 33804184.3 9249777.3 13797738.6 13023088.3 12984018.6 12307308.4 17146606.9 19840496.8 7715417 12981661.8 14368543.2 11436649.1 17140182.8 12214876.7 6815019.6 23701394.5 13505847.5 8204597.8 16234024.1 6276172.6 13616406.3 17065019 25095594 32457597.2 22072344.5 15676067.5 28848176.4 14483782.2 15999017.8 13713669 9412081.6 15440861 18185852.7 8248112.7 6072370.5 11204252.8 17345700.1 18816203.3 14209374.1 12077933.7 20997187.9 18859105.7 7107511.9 13326960.3 7220046.8 27943155.8 30792618.9 22494631.7 23509136.9 29366061.1 28072102.7 6606895 15673162 12464276.9 15281694.8 12805836.1 7381709 16641151.9 12550649.3 19609320.7 13973105.6 14044603.5 9488175.2 16938215.6 8986036.3 8914676.6 13329022.4 9179104.1 16399316.3 9287274.1 12302094.6 29367827.5 41029198 12529310.6 12309243.5 14507412.5 8156749.8 15472778.4 8262905.5 13621655 19680768 12295596.7 12577698.6 16411585.3 23587405.8 6676012.9 16244391 14208090.9 14684789.4 14130613.5 13545450 22265328.4 18974187.1 10300532.2 22628660.5 25733554 26553257 19747808.7 34765284.6 35194610.1 10385927.1 15745006.5 14044776.4 14747405.3 19312556.2 12534260.1 12225084.6 9469347 16840704.8 11885468.6 15801066 12929145.1 17708023.4 15774338.5 11264611.5 13996150 12601187.5 15568033.8 10954526.9 12645283 33572572.8 8984119.8 15626406.9 13780641.2 13162560.3 9514941.7 21966085.6 10418667 15255366 15608518.9 16480538.6 12308587.9 12810667.1 12679532.3 0 14536782.1 15775925.9 13494684.2 12433685.4 25717167.1 13279588.8 7588342.1 12444799.6 29724367.1 33017246.7 30340499 34620862.5 24693858.2 25401194.6 15181508.5 19304733.1 5091651.4 13370520.2 17036391.6 8372317 14943653.6 8778567.8 10672375.6 7640818.4 17408187.9 3382546.4 19587712.3 7149682.6 9887187.4 9822865.6 14762227.7 8798836.1 15446508.1 18640646.8 19648088.7 27992517.9 28993014.6 19041722.7 17084862.5 16240489.9 29219041 11188740 12530401.9 12425151 12686454.5 17344442.3 21608250.8 18243477.6 19611157.8 5462197 13533510.2 13568532.5 18121021.4 7229326.4 15996615.5 14839398.4 25938201.1 19657004.3 19934915.6 19847859 24692986.4 23016386.7 35500522.5 34870135.5 14532550.5 11400498.5 10092109.8 15691436.7 13421412.3 12414553.5 12833592.3 9284677.3 10521877.5 12018966.5 9700422.5 22960665.1 6852825.6 16955341.5 12492829.5 10249887.5 18828124.2 21123199.1 10135766.8 11332351.6 31718447.9 25684520.9 13419606.4 10347556.5 9860657.2 12375758.6 11026847 20649897.8 19071848.5 15322827.3 24010994.1 12067077.2 2153689.8 19607316.2 16688525.7 11801411.2 9889760.4 15844603.5 19198520.9 20769644.6 12756997.1 24422019.8 26854500 21940322 19501282.5 455.2961_38.7 - - - - - 455.2961 38.7 4 455.3129_31.7 13704199.6 0 0 0 0 0 4319304.4 371919.7 9161072.8 0 0 20308.3 0 0 9087303.7 0 10392727.4 4862571.8 14697530.4 7516944.2 0 10174866.5 0 9417447.1 3895010.1 0 0 0 0 15046689.2 11012286.4 0 15705458.8 3177730.3 0 11813451 0 4784735.8 0 3735025 7343350.4 9299903.7 11404546.9 9155677 15979032.4 7188600.5 14189989.5 0 0 0 0 0 0 0 9773481 0 4469810.1 10691680.2 5163191.6 0 5657211.4 7126647.4 17493103.7 0 0 0 9924422.2 7027335.5 0 8885719.5 0 5656690.5 6615736.1 9801494.1 0 0 0 8619174.9 10209956 1256808.2 12890692.1 0 7391247.3 12266329.7 10465587.8 11909682.6 10743300.7 19027049.8 0 7840967.9 9884367.9 0 0 0 12079345.1 11358850.6 0 0 0 0 29313802.3 0 0 0 0 0 0 4933133.7 0 0 5556225.9 11113605.4 0 11269530.5 0 0 4618391.2 7334744.1 9592614.8 5669563.6 11770562.1 0 0 0 0 0 7354574.2 0 0 0 0 5413342.3 8659977.7 12532876.2 5395971.6 0 0 3848372 8094856 0 4098992 10470527.8 7758510.7 7721928.9 4824944.1 9745347.3 0 0 0 0 0 0 0 5856871.6 1661281.7 82500.1 8539689.5 0 10472781.8 7571067 4404411.5 0 12835020.9 0 12198831.9 4028374.6 4486235.2 8747324.5 0 9412871.4 0 0 7179621.1 0 0 0 0 8877126.4 0 8761169.6 3008612 7909023.1 11016845.3 16532451.1 11952827.5 0 15120770.2 0 12026103.2 0 0 0 0 11371553.2 17730662.4 10365534.5 0 0 0 0 0 0 0 0 0 10392357.6 8783703.1 8462376.7 0 0 9329638.4 1467180.2 0 0 0 12726571.2 0 9117657.5 0 9040423.2 7642928.8 0 0 0 0 3392144.3 12955190.4 0 8123147.1 13720527.7 11397936.2 7596175.7 13226964.3 0 0 0 0 0 10409655.3 7243324.1 0 0 0 0 0 0 0 455.3129_31.7 C11989 88a-Deoxyoleandolide M+2ACN+H Unique NA 455.3129 31.7 4 455.3347_27.5 10151024.3 5364246.8 0 0 10945859.4 9933262.3 9157416.7 8582526.3 10636704.1 7677777.1 5573614.2 11916234.6 10015819 10891002.8 9882700.6 9558743.4 9516689.7 8575546.5 8038838.6 10182237.5 10347491.5 10303021.6 8447876.8 7088241.7 10784566.4 0 0 7043807.2 10347326.5 4932685.6 11344440.4 7859493.7 6396402.2 9709104.3 6778505.3 7386363.5 7967397.3 10306781.6 10331071.8 9089496.9 7558582.3 9229313 8733724.7 10846635.8 8995468.8 8864987 9609354.3 7989917.5 0 0 0 0 0 0 8624801.4 6951820.6 10253194.2 11433372.7 10678108.9 11207802.9 9280010.4 8159495.8 8860416.4 9491820.4 9971418.2 9819982.2 10189145.2 11605954.5 10793320.4 9263308.8 7483677.6 10201335.6 9527519.1 10155498.5 0 0 5703189.8 11146039.4 9492868.4 11087443.7 7948346.4 7540008.1 5358870.1 6944144.6 11173213.4 8219053.3 9681609.6 8628381.5 8239213.5 7200294.3 7892183.9 10682698.5 8311522.6 8667406.3 8390679.8 6472543.5 9120044.2 0 0 0 0 0 0 10873715.4 8962629.7 9978776.3 10098395.2 9399891.4 9975807.3 7815445.3 8850647.5 8735319.4 8746368.7 8158793 7187444.5 9441598.4 7769398.7 6329445.4 9373604.6 9354263.9 7651361.5 6641464 8456629.2 0 8287598.5 8487337.5 0 9970229.1 8170390.2 10658993.5 7955551.2 6736517.4 7699663 8168161.4 9913624.4 10170540.9 9392548.8 16618214 7613272.6 8581405.1 9591351 9138004.7 8804245 7227258.3 8155797.9 7712722 0 0 0 0 0 0 9201728.9 8305063.7 5990883.6 10339724.4 11300541.9 7826088.3 10921955.1 8711370.9 9968589.4 10320575.7 7694009.5 12981376.8 7609762.2 6665814.8 12133455.3 10227413.4 6661211.9 9977722.5 9413541.1 7233776.4 8785801.1 0 0 7477290.8 8166644.9 8887680.6 10926623.5 9997065.6 6608580 9142142.2 10796812.7 11802933.4 10161391.6 10241083.4 9525529.7 9632117.5 6795439.3 9226400.1 10520019.8 7833942.3 10566681.5 9264278.1 10013444.4 8766271.8 0 0 0 0 0 0 9764928.5 10006935.2 9212724 8322157.6 6476212.1 9132611.4 8473957.9 9330308.8 10332361.4 6361855.9 8039036.2 8667929.1 8636028.5 9078338.9 9803324.1 8493318.8 9615812.5 9103221.3 9758633 8604284.1 0 0 9312026.6 8151853.9 6533657 7965674.6 12672407.3 7902977.4 10344148.6 9541715.9 9232588.5 10362333.6 0 9149008.2 8702935.5 8675064 7049391.6 8087133.9 10014520.5 11477387.7 9171809 0 0 2356640.9 10270693.7 455.3347_27.5 C08317;C15720 12-Hydroxydodecanoic acid;omega-Hydroxydodecanoic acid;Lyngbyatoxin;Lyngbyatoxin A 2M+Na;M+NH4 Multiple InChIKey=ZDHCZVWCTKTBRY-UHFFFAOYSA-N;NA 455.3347 27.5 4;4 455.3921_24.9 0 0 0 0 0 0 1302543.6 0 3670217.8 4587000.6 631839.4 0 0 0 1122072.5 0 0 1754181.5 3546336.9 1794744.9 0 0 0 0 0 0 0 4868466.8 1895028 0 444495.5 0 1580110.3 857246.3 0 1259525.5 0 1108946.3 0 1590826.3 0 0 653653.4 0 5587671.6 0 0 0 0 0 0 0 0 0 0 0 0 1917002.4 0 0 0 0 0 0 0 0 0 862688.8 0 0 0 0 2978542 1454930.7 0 0 0 850665.6 0 0 2183001.9 0 0 200975.3 984935.2 0 2469240.5 0 1827789.1 1092302.9 0 0 0 2287554.1 0 0 0 0 0 0 0 0 0 0 0 0 0 4317740.6 0 0 0 572161.1 0 876917.6 0 0 872475.3 1345622.6 0 0 846040.8 0 0 0 0 2974083 0 0 0 0 0 1586826 916594.5 1117448.4 302873.8 0 0 0 0 2986976.9 0 1502199 0 0 1334760.7 1334675.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1598831.2 0 0 0 0 1956756.5 379757.4 0 0 856158.5 0 0 0 0 0 990235.4 0 1322614.8 0 0 0 2405203.8 0 0 0 0 1934533.7 6182338.7 0 0 0 0 0 2179333.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1149279.1 1531560.4 0 0 0 0 4072664.5 0 0 1810004.7 0 0 0 0 823800.2 0 0 0 0 0 3841226.7 0 0 0 0 0 726926.2 155022.8 0 0 0 0 0 0 2528973.7 0 455.3921_24.9 C13202;C17423 alpha-Tocopherol acetate;Tocopherol acetate;Soyasapogenol D M+H-H2O;M+H-H2O Multiple NA;InChIKey=JAQZKPHHLRTVCY-UHFFFAOYNA-N 455.3921 24.9 4;4 455.8361_54.1 2042685.1 2596284.5 1645572.9 1646763 4673883.4 3921618.1 2443702.2 3890298.2 4087711.3 4030130.4 3007832.6 3368013.9 3650784.7 4375881.3 2399962.2 2540088.9 3290234.3 4986784.1 3155217 3558582.8 3485030.3 3652695.3 2994009.4 2954688.5 3124601.4 1061478.6 2685152.5 2953745.8 4855644 3631616.3 3956558.3 4453260.4 2988233.1 2960167.7 4839693.5 2811192.5 3137229.4 3002460.8 2753543.9 4588564.1 2568826.4 3871339.1 2382679.2 3369552.4 3282066.8 4492353.6 2866441 3096057.6 1307829 1706899.8 2370861.4 1732677 2086076.2 1842127.8 3780832.5 3345173.3 3621699.2 3873932.1 3727818.5 3172812.4 4833985.9 5654697.1 3072291.9 3572678.5 4950106.5 3872769.8 3550996.2 2832076.8 3827043.2 3839050.8 5686333.7 3405272.1 3440168.8 2227898.3 1928918.6 2133893.6 3200727.1 3553650 3192680.3 4289556.4 2653265.6 3922599.7 4346082.6 2772445.7 3591367.8 3090977.6 3212241.8 3112627 3243548.9 2794126.4 3286660.4 2159812.4 2810411.1 2480516.6 2949608.9 2152746.4 3684748.5 2236758.3 1472173.9 2125668.2 2332321.3 1906325.7 1511788.4 2992523 2463550.1 2551026.9 3909767.8 3404040.6 2666984.9 4481214.6 3875814 3765850.5 3713912.4 2950707.4 4364506.2 2927708 2650959.8 4112680.6 3551973 2482636 3222989.9 3845078.9 3873954.1 2143155.6 3579572.8 3584265.5 7329160.6 3430437.2 3350496.5 3069292.6 3421967 2668946.8 3153733.1 3930658.4 3454517.4 2910229.1 3232710.6 0 2706566.2 2494600.6 3010565.5 3191715.9 3060097.6 2796309.7 3152946.9 4167951 1505059.5 2828058.7 1599586.6 1986497.9 1829207.3 826200.2 3881578.3 3610226.7 2727492.9 3791355.6 2550272.8 3100334.5 2195477.2 4971853.4 3566246.6 3981507.9 3782781.8 3668501.6 4088393.7 3465452.8 3191063.9 2883689.6 3018785.5 2687020.7 2798031.7 3270562.6 3227734.5 1475490 1394400.3 2724589.1 3461264.7 3598188.2 4774733.3 3275965.8 3697714.4 4242796.7 2394435.2 2910357 3161115.8 3926624.1 3228840.9 2338549.9 3752111.1 3827439.1 3023100.7 3200713.4 3818060.8 4173373.4 3500825.5 3198052.7 2313947.1 5813157.4 1905122.3 2639909.3 2270393.8 2355858.5 3042584.7 3965632.5 3709602.4 3160841.3 3548989.7 3599200 3022883.8 3157045.7 3338580.6 3433188.3 3060270.9 3593842.5 3882416.2 3102036.6 3301925.2 3542472.7 3171936.6 3663476 2880511.3 3904779 2268364.1 2454619.8 2979576.2 4171781.8 3263215.4 4127299.1 3005977.9 3266946.5 3194103.6 2760936.4 2912570.8 2965753.8 8180963.1 2278671.9 2156107.9 3917728.2 2374799.7 3201639.3 3385043.3 3584396.7 2444695.3 1893462.5 1855891 2213833.4 2400235.3 455.8361_54.1 - - - - - 455.8361 54.1 4 456.0435_65.3 7293218 0 0 0 2583418.9 0 0 3297306.3 3905559.4 3982258 0 2720920.7 3499074.2 2292889.2 1237186.3 0 3226430.5 2509681.5 2745263.6 6363137.5 0 4084022.6 0 1627189.6 6707492.4 0 0 2420499.1 3822568.2 1557652.9 1836116.7 3959997.8 1400323.8 924931.9 7070943 9987633.6 2168320.2 1085547.8 2610567.2 6136681.8 5609776.1 3617007.4 963276.6 0 2940341.4 3756101.9 2694600.5 0 0 1853449.5 0 0 0 2468676.2 3506910.4 4525116.3 2932136.9 4138409.9 701631.8 4443571.5 4987660 3617842.6 4657142.5 3295049 2911643.2 6143137.7 5485138.3 2319127 4558100.7 4697554.7 4813222.7 2190632.5 1754453.1 1858045 3891799.7 2248541.9 2532300.9 2985587.8 3581279.7 5358980.2 4516571.7 4926433 4660795.1 0 5526031.6 3885697.6 7904991.5 1023683.8 3484344.3 750847.4 951520.9 0 0 2063638.5 1992815.1 2570862.9 2452577 3882287.5 9102978.7 0 2236695.1 3596175.7 2114339.9 3937805 3179834.4 2681447.6 4469377.2 3971258.6 0 5212988.3 3520618.4 3738705.5 4352237.7 2542033.9 3184959.7 0 3743594.3 16412954.6 3060281.9 3275080.9 2150336.1 3390712 0 2647204 2943290.6 3230189.7 0 3958507.6 5828728.6 2974991 2969633.9 3431854.7 3747420.4 3827730.4 2516812.7 3373745.2 3124869 0 0 0 3314734.2 3003484.7 2196909.4 2191460.9 3809553.9 5308128.9 4626395.5 3387419.2 0 0 0 8540736.8 0 2953922.9 5425762.7 0 1466406.7 2711067.2 660755.2 2283232.2 2990158.6 0 0 2716830.8 0 4919499.6 4712332.1 9496869 0 2106253.4 6960567.9 2743731.2 3873589.7 3350256.4 1312489.3 2728616.1 3999190 4464939.3 3984368.4 3229481.8 3925234.6 3064317.6 1722591.4 2533885.8 0 6197542.8 3678307.8 1761470.1 4281225.5 0 7672966.7 1423313 5714280 2237688 4481924.2 1437618.8 2397710.3 1452245.9 0 0 3691928.8 0 4350547.9 0 4109935.5 4739637.9 1506542.9 1137144.7 4274746.6 5465986.5 4830591.8 4295373.7 5044814.1 5045777.3 4246456 5554552.9 8012286.4 6455264.1 583549.1 3241686.7 4520775.3 5004135.9 4798689.3 28072.5 3006036.1 2281152.6 2305012.4 5704756.3 563863.2 4704705.7 5471275.1 2889298 2741176.4 2412248.9 0 1233920.7 1499579.4 2879970.6 4186016.9 456814.6 3585003.2 0 0 0 0 0 1727258.4 456.0435_65.3 C10618 Sporidesmin M+H-H2O Unique NA 456.0435 65.3 4 456.1819_77.1 0 1726696.7 0 0 0 0 0 0 0 0 0 0 0 1188519.2 0 0 337652.8 511680.4 0 0 0 0 0 872693.6 0 0 0 0 1536342.6 0 3590756.5 0 0 429915.8 130060.3 0 0 126942.6 2254007.3 0 0 0 0 0 0 0 3046228.6 0 0 0 833533.1 1356745.6 0 0 150922 523004.7 0 878218.7 662145.1 820757 1443314.3 158380.7 1096216.4 2978795.5 1422465.4 670505 0 2471620.4 3010378.3 2050782.4 191126.2 3122087 919659.8 118123.9 0 0 90207 2705252.3 1139913.9 376295.8 671659.6 3531524.5 1703943.6 0 0 0 0 270811.2 412801.7 0 721296.4 1210562 1105794.9 0 5857737.3 1312921.3 1372481.2 0 0 697996.5 164150.6 0 0 676233.6 557.3 527237.5 2308259.9 2693081.2 317787.3 2204124.5 289944.6 0 859251.1 0 735341.5 0 4132117 2164564.5 0 0 832712 3690370.7 0 0 0 987715 1370673.8 0 0 3944552.9 861883.8 441975.2 0 2854622.9 2183739 3622449.1 1332796.4 0 1716876.4 0 0 261555.1 0 0 1597554.4 3270058.7 806313.5 0 410516.7 0 0 0 0 0 1331050.7 0 917433.4 3573556.5 2494728.8 605246.3 4489963.7 0 0 671743.2 0 743066.5 462218.9 0 0 0 5742620.9 1809710.6 0 0 0 0 996227 3195463.3 564024.5 952632.6 0 1893332.7 0 0 0 0 788835.2 0 740791 0 0 0 0 0 806686 0 0 0 565260 0 0 0 0 0 0 0 1783908.7 954026.5 420579.1 655576.2 857655.3 0 1040744.8 837590.7 779473.5 1036784.5 1229099.6 840186.8 0 5076838.1 0 1525687.6 0 0 0 0 0 0 437612 0 0 0 0 274191.6 0 145587.6 0 1858775.9 0 0 0 0 4755546.4 0 0 0 0 456.1819_77.1 C00579;C07662;C09465;C17373;C17374;C17484 Dihydrolipoamide;Dihydrothioctamide;Sparfloxacin;cis-5-Amino-1-cyclopropyl-7-(35-dimethyl-1-piperazinyl)-68-difluoro-14-dihydro-4-oxo-3-quinolinecarboxylic acid;Glaucolide B;OA-6129 B1;OA-6129 B2;sec-o-Glucosylhamaudol 2M+ACN+H;M+ACN+Na;M+NH4;M+H-H2O;M+H-H2O;M+NH4 Multiple InChIKey=VLYUGYAKYZETRF-UHFFFAOYSA-N;InChIKey=DZZWHBIBMUVIIW-DTORHVGOSA-N;NA;NA;NA;NA 456.1819 77.1 4;4;4;4;4;4 456.3371_28 2027614.4 0 0 0 1118083.8 0 2201117.5 461281.6 1864334.3 0 0 889524.9 1833183.6 1214327.9 1697216 2713403.6 2462088 2476940 0 2098296.6 847209 1714248.4 1297486.1 3521693.1 1316064.9 0 0 0 3517264.6 0 3077948.1 1205470.8 0 571331.7 1437096.8 0 1371514.4 2255913.3 1466487.3 0 466017.2 0 922727.6 1954820.6 0 939403 1253040 0 0 0 0 0 0 0 2113884.5 2036372 1690791.1 1337726.5 2281099.9 633599.1 2074535.4 0 2573351.8 1541991.5 928730.8 0 1669259.6 1977973.7 3588959.5 1501156.9 1216312.4 0 1342355.4 3126189.8 0 0 1793210.3 1993702 0 2090580.7 0 923750.3 45195.7 1843152.2 1746937.1 1032421.7 2499199.4 1654777.9 455847.6 1193062.2 1020985.4 59265.1 1268630.9 1945465.3 1545069.2 0 3032986.8 0 0 0 0 0 0 0 1038532.6 0 2350370.3 1025660.2 0 0 1409062.6 0 1434198.3 0 601489.1 784939.5 3011187 0 1152678 1266297.1 0 0 913569.6 0 1705635.2 525726.2 0 1837732.1 1638398.2 2832755.7 1360422.2 0 0 737617.7 2400343.3 971914 1469575 0 0 1592490.4 1838285.5 1370013.7 1394536.3 3536270.5 3899235.7 1078440 0 0 0 0 0 0 1239737.8 0 362799.7 1587020.5 881729.9 891373.8 1768961.5 982976.2 1956556.1 2153304.5 1890600.2 2443800.9 2593773.3 842355.6 1497605.2 1047059.4 0 1791765.8 869298.3 0 2247939.4 0 0 0 0 1778964.9 986921.4 1697771.6 0 1554042.9 3097369.1 1354994.5 1998096.3 2807719.6 0 3842989.4 0 1808154.6 2132879.3 868194.4 2241482.3 1424163.1 908718.4 1480266.3 0 0 0 0 0 0 1345146.8 0 2406398.3 0 4929606.8 2624410.1 1293829.7 0 1315237.8 0 0 1332557.1 1017362.9 0 0 1384295.9 1250459.5 852877.1 1492163.3 2174529.3 0 0 0 0 0 1833526.1 2269500.9 0 950474.4 0 1055507.6 1110775.1 0 0 1422259.5 0 0 0 1384353.2 1790667.9 0 0 0 0 0 456.3371_28 C15954 Thermocryptoxanthin-13 M+2H Unique NA 456.3371 28 4 456.3679_25.5 0 0 0 0 0 2552566.2 364727.4 0 0 0 0 356143.9 0 0 0 0 0 900781.4 283658.8 0 0 2786887.6 915234.9 0 75442.4 0 0 2424116.3 2090439.6 0 0 580975.3 0 0 0 0 0 0 1554356.8 0 0 0 0 33968.8 1106684.3 1908567.9 0 1755292.4 0 0 0 0 0 0 0 806807.2 555966.9 0 601123.2 633450.8 0 0 568445.3 0 0 2864567.1 1530878 2744324.6 588670.7 670051 548063.9 1039668.1 990489.5 392174.8 0 0 0 0 0 773265 0 0 0 0 316844.7 422171.6 0 0 1375334.2 946493.8 2899076.6 0 4316536.1 0 2674962.3 0 968486 0 0 0 0 0 0 0 0 0 539267.1 0 0 0 0 0 0 0 0 0 294470.4 0 0 712700.9 1161272.9 400310.9 946565.6 0 1206488.4 0 0 0 0 368166.9 0 0 1787066.1 2001729 0 0 0 0 0 0 1790957.5 0 1174073.6 788944.8 1106624.7 0 0 0 0 0 0 0 1937147.9 41078.3 0 284562.3 0 606461.5 3420114.9 0 0 957283.6 0 553214.6 0 638765.6 0 0 1748076.3 0 41040.1 0 0 0 0 0 0 333681.1 0 1223979.3 3203748.2 0 0 0 0 0 2653480.5 0 0 0 0 0 1516761.7 0 0 0 0 0 0 0 0 0 0 1490241.7 880609.2 879401.8 1260254.3 0 2326704.1 0 2319847.3 0 0 0 654110.9 0 891308.9 0 0 1095452 551964.6 1007555.4 0 0 1460207.2 0 0 0 452360.1 0 0 5903741.7 0 0 0 0 1103507.7 966502 0 0 445631.5 934406.4 672119.4 0 0 0 0 456.3679_25.5 - - - - - 456.3679 25.5 4 456.4033_24.6 1843116.3 1195045.2 1277895.9 1084656.6 1348700.1 2190291.2 1400940.5 2439045.1 5423034.8 5184160.9 765097.3 1986411.5 833394.2 859242.6 770762.7 366800.7 597324.5 1427977.3 5091286.6 2753138.3 1499126.2 3952680.3 866118.8 556023.3 1702194.9 2286067.5 0 4489575.2 3223088.8 603481 545838.6 1371396.5 1287855.8 1835536.3 1332917.7 906330.8 726255.3 1259486.2 4071864.2 1886053.2 4133624.7 2546117.4 1544948.8 1736481.9 6298084.9 2627966 635883.8 4550564.7 0 1302492.5 1309243.9 150994.6 750915.4 0 2362044.8 763212.2 1478576.2 2035123.2 1131833.3 3441518 781511.9 746707.8 978381.5 2689711.4 1913493.7 1587836 3009059.5 1349200 1512982.6 259783.9 708151.6 1286534.9 4701205.5 1168084.7 0 1956376.9 1181186.9 2992293.9 4053703.6 3577464.3 3609171.3 3434330.5 2285795 378940 3364736 5026388.1 4576552.3 3307246.5 2563594.5 460239 442242.4 4938763.7 66706.7 468333.8 423450.8 3191446.5 1030841.6 0 0 978692 1491189.7 733213.3 0 556315.8 1551736 1968892.9 2204021.1 4260167.3 2234861.4 1240797.3 2120048.1 1726827.2 1730649.6 909290.9 1016046.2 3580077.9 617132.9 777062.4 4127718.2 4435004.3 1564802.6 1514329.1 2505769.9 3601460.4 1382686.1 5897976.3 1451763.3 678469.2 509221.9 1037771 2382686.9 1072541.2 1332721.1 1996663 2794290.2 1374063.4 964707.3 0 1612108.2 897103.5 2067575.9 5115156.4 1557588.8 957486.6 2825704 4457753 711989.5 928326.8 1180077 818202 1154831.6 1587597.3 1285550.9 862562.1 1283892.5 1081618 1159112.5 1420901.9 887709.6 1289845.5 2156848.7 2247144.6 673223.2 1521747.1 1446634.8 2230852.7 1112044.2 920142.6 3050462.1 1371950.9 859452.8 7291931.6 1416388.9 1285803.1 1454344.3 1634775.9 959291.4 1423218.8 2781817 2436491.7 3802977.7 3350878.6 1028211.8 2926701.7 1073257.2 877258.4 3427588.8 8634187.2 1920808.2 915203.3 1249764.9 991107.3 2042308.4 1733964.1 2508608.5 3602620.8 3367721.1 641816.9 1404579.4 1198794.9 990349.5 1726934.1 3627838.7 4073511.6 1186791.5 1466380.7 1237510.9 843957.9 1261394.6 481269.4 5764018.6 5578423 2825956.6 626567.6 721010.5 1347018.6 2167336 989495.9 638518.8 2615243.4 1027244.5 1572229 3424266.3 0 4754806.2 2121302.1 1116360.1 783204.1 681292.3 5040717.2 1533783.9 5614936.8 900451.5 545017.5 0 874693.4 2596375 2263917.4 515380.5 2312741.1 1611925.5 1373615.1 1431789.4 0 2800103.9 1138279.4 1679064.9 456.4033_24.6 - - - - - 456.4033 24.6 4 456.5709_52.2 5278103 0 0 0 570135.8 6081613.1 1851165.4 4137176.8 0 338949 595771.3 0 6563960 3981000 575661.7 663457.2 2200671.2 1445239.5 714944.6 0 4703877.2 873224.9 419323.4 407063.2 7941099.6 0 0 434284.9 865940.7 450877.9 0 574937.1 2636281.8 1161545.9 1049873.3 3075033.5 595007 6844923.8 10596295.6 2637608.9 4323083.7 748952.6 2362067.3 0 23729073.4 2273167.8 3053536.8 6640895.5 0 0 0 0 0 0 5666881.5 776900.4 591925.6 722239.2 801384.3 364166.1 923702.8 623461.9 7673179.5 841075.4 5654161 811982.8 909459.8 1141039.4 5322368.1 1875807.5 4855317.5 2481131.6 0 1180472.9 0 0 1785368.9 998759.7 10512948.7 0 0 0 2317699.8 760032 177309.3 1170674.7 3507755.6 18552452.2 254309.7 368003.8 239664.9 1273333.2 0 344009 375788.1 147045.4 4688079.3 0 0 0 0 0 0 939471.2 0 420120 0 1713151.2 704444.8 3426213 0 0 0 986760.8 1042311.9 12637247.7 0 0 9331043.3 5769781.1 6756634.8 1511295.2 4837721.2 0 0 372989.4 0 645786 1560481 494438.1 795567.4 335992.6 266006.3 10532666 129416.8 413434.3 683064.9 0 0 172063.5 3081813.5 0 4805456.8 82756.7 105652.4 1675607.9 0 0 0 0 0 0 4478615.7 0 0 0 0 0 3512790.2 0 0 0 0 0 476612.9 0 0 3432487.6 0 0 0 2045136.2 0 0 0 9183309.9 0 2373585.7 661377.3 0 4910511.9 0 2366420.4 0 11551846 0 3434244.6 10105136.6 505101.8 7524767 0 0 9747394.2 200546.7 0 5256861.5 0 0 0 0 0 0 2813592 0 0 2167608.6 0 0 0 983103.9 0 0 0 0 0 0 1088647.6 0 1457955.6 0 7732282.8 2851503.1 0 0 1708659.8 1366570.9 0 0 0 0 680191.9 0 1645599.1 11622412.2 0 703359.6 1049460 0 730471.2 0 538913.4 0 767766.8 0 0 0 1283088.4 456.5709_52.2 - - - - - 456.5709 52.2 4 456.6025_58.8 0 18259841.5 6920486 5872579 0 0 0 0 0 0 0 0 0 0 0 0 6355691.9 0 0 0 0 0 0 0 0 7529492.4 6247356.4 0 0 0 0 0 0 0 1293689.7 0 0 0 0 0 0 0 0 0 0 0 0 0 7627580 7923139.6 12658570.6 6308092.4 0 3537357.9 0 0 0 6285168.1 19627760.8 0 3207733.8 9908137.4 17155768.6 0 7089994.4 15485323.7 16788303.6 0 31998873.9 14246877 0 0 0 0 2711090.6 5727039.6 0 9167870.9 0 0 0 0 2726748.5 6247842.2 0 1340508.8 0 0 8214650.4 0 12974830.2 0 102457 4146497.6 2915357.2 0 0 4120680.4 4028377.9 7767460.3 7140604.7 3728557.5 5140878.6 0 0 0 0 0 3553984.3 5106326.3 782630 0 0 12275383.1 28956057.2 0 0 0 0 0 0 6828858.4 6780751.7 4780637.7 0 0 30282670.1 1902453.5 0 0 0 0 13315863.9 0 0 0 0 0 0 0 8465198.2 0 0 0 7670926.4 9957378.6 3724122.5 6159047.4 6650169.2 7011890.8 5181454.2 8741646.1 0 0 3035679.5 0 0 0 0 0 0 0 0 0 0 32085706.3 0 0 0 0 0 0 0 5183608.8 7502938.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4793884.4 5099239.4 8081718.2 9054047.6 7101902.5 6040743.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5359839 5988557.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8133958.2 7253773.6 11160553.8 0 456.6025_58.8 - - - - - 456.6025 58.8 4 456.6981_57 2654208 19222576.3 13943364.5 14275197.1 6296150 7268660.1 6182816 5201773.2 6561517.5 6073159.8 5694772.6 5175814.3 4850838.7 6335114.8 5444331.4 5677269.7 3714232.9 7293861.4 3604301.5 6007773.6 6034272.6 6156320.8 6921572.1 5629379.9 7602257.1 15865531.3 15533907 10572613.6 6727450.7 7753880.8 5945373.2 8372705.6 7052622.5 5542671.5 6412523.2 5640969.2 6033804.5 6021376.7 5907863.4 5966768.1 3653960.8 7294050.8 6487824.4 5874973.3 4593235.9 5759898.1 5240453.4 6847881.4 15678651.6 13848386.5 18159641.8 24267763.9 11591923.9 12156048.6 5037936.6 6469314 5735126 5959221.1 6415682.6 5352084.5 6644037.7 5223073.5 7180417.3 5151101.7 5647815.9 5720655 7835644.4 5612359.4 5482254.4 5063788 5776642.3 7699238.4 5637064.3 5433312.2 10490726 8248809.7 5048730.9 4930303 5989064 5649249.7 6232768.4 4873246.7 5959989.4 5648235.8 5783237.6 6117635 5742264.2 5326543.9 6379477.9 9505982.2 6417891.5 5932398.5 10466409.3 6340142.9 6170806.5 5481386.5 7315906.9 14889126.1 15275985.5 19130938.4 20169037.2 6859910.6 16360709.5 6254257.4 6356607.6 5318408.1 5348230.5 6295477.5 6778623.6 5790313.9 5477802.7 5272666.8 5543412.1 5887106 6382134.4 5982181.8 5967099.2 5875652.2 6444505.2 6469910.7 6269530.1 5835735.3 7071712.7 16644173.8 5380711.7 5924153.9 13327000.9 5776569.5 5078584.3 5725661.5 6177472.2 6688081 6255034 6185784.6 6268273.3 6262672 6139519.2 0 6425335.3 5402555.6 6034908 5399386.4 6548848.7 5535511.3 6078151.1 4962927.4 15238020.4 11803141.6 20312614 21337254.5 19577906 11793670.5 7836683 5803300.9 4836315.6 6736031.8 6402834.3 5679592.7 7652741.7 6682718.8 6948348 7156262.9 7108247.5 6008903.3 6792414.5 6538407.8 6744024.1 6110852.8 6126135.3 5862697.4 4807015.3 5283026.2 5849330.8 14706356.1 12750077.1 5062888.4 5512258.9 4894470.3 5340756.2 6229149.1 5650289.6 4952343.6 5596635.2 5499899 6025468.4 5903155.4 5258069.4 6196654.9 5459482.1 6440241.4 6088355.4 5733913.5 5330683.7 5983579 6496180.8 6300962.4 14677040.4 14514917.8 17355776.4 19351621.8 16087455 12974770.4 5224848.8 7187344.5 4523090.8 3805584.9 6586198.7 4877928.5 5702562.7 4518989.6 5448460 5943919.7 10249586.4 5900534.1 5684189.5 5219914.3 5460393 4718347 6377653.2 5064026.2 6005401.6 6688796.6 15936529.6 11051756.4 5131934 6035134.5 6626430.8 5581449.8 5226608.5 5490556.4 5129440.2 11083997.4 5523001.3 5670905.2 0 6553312 5785657.9 5091869.9 6196267.9 7063617.5 6167385.3 7383961.5 4907148.7 13720782.8 15393889.8 16688323.2 5632359.1 456.6981_57 C06320 Precorrin 6X;Precorrin 6A M+H+NH4 Unique NA 456.6981 57 4 456.7967_58.6 0 1536593.6 1059433.9 703243.4 282100.6 0 0 488237.6 0 4824142.7 0 0 1265592.1 0 0 0 875129.7 808661.4 0 107345.2 489894.1 1995003.8 1512136.5 0 0 509625.6 804713.9 443943.9 344305.5 0 498763.7 149831.1 3378497.3 2930061.8 0 1534396.7 568149.6 0 0 256790.4 0 0 0 734931.8 148926.8 0 2716854.5 0 472633.1 2009921 0 758591.7 0 379986.2 0 0 0 996692.3 0 0 0 0 81418 0 0 0 0 0 0 105522.7 71648.3 2662185 125160.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385518.4 0 0 855227.8 0 0 0 3551853.8 0 0 349997.1 606189.3 0 4572926.9 0 0 0 0 290052.5 196236.2 0 0 0 0 2249611.4 0 875024.2 0 152412.8 237631.4 688929.4 0 0 467628.3 1452218.6 339682.3 562251.8 0 0 0 0 0 0 0 632479.7 1896971.6 204866.6 0 0 0 0 368787.8 0 197186.2 0 0 0 0 0 411359.9 207049.9 0 3998818.4 840117.3 700324.2 0 0 0 321750.2 906493.5 0 517419.3 0 0 0 0 0 0 273721.7 921527.6 0 148122.5 0 0 2049007.4 2196573.7 355426.9 0 4597845.8 860908.8 0 0 763054.6 0 0 470628.4 0 0 1097597.5 2902615.4 0 937429.3 169672 530059 614143.5 260055.8 265893.4 0 0 353269.8 0 0 0 160683.6 0 0 0 0 0 772189.5 0 0 0 687591.6 0 0 0 1268575.9 0 0 0 2525993.7 53007.3 667026.7 0 0 0 0 0 651027.9 0 352861 1116082.7 326602.1 262057.3 0 0 0 0 0 152189 0 0 0 1998378.3 434669.4 4533485.5 0 456.7967_58.6 - - - - - 456.7967 58.6 4 456.839_58.5 0 957858 0 0 0 0 0 0 0 143789.4 0 0 0 0 0 0 0 0 1561566.2 0 0 116838.6 687211.5 36881 0 3479459.4 0 1770033.5 0 0 0 589576.9 0 0 2050641.9 0 1052462.4 939597.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323386.4 0 1227946.8 0 0 0 889298.5 0 0 0 0 0 0 0 364640.5 203572.4 0 0 0 0 3910093.2 0 0 0 0 0 325830.5 904039.7 0 0 0 1263979.6 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 1243055.7 0 0 568158.1 0 0 0 0 0 0 1881576.5 0 0 0 1397442.5 0 0 0 951535.3 0 0 0 0 0 356980.5 909291.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169841.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 857560.1 0 0 0 0 0 0 0 1264598 0 1479243.8 0 220389.8 1124677.5 0 746081.7 3735148.4 688383.8 0 1856650.5 0 1343849.4 0 0 0 0 0 0 0 0 0 0 0 2260041 0 0 0 0 0 538521.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1620954.9 1300307 0 0 0 314938.3 0 0 0 1010950.5 0 0 0 0 0 0 0 0 0 0 0 0 0 456.839_58.5 C04367 3-(35-Diiodo-4-hydroxyphenyl)lactate M+Na Unique InChIKey=ZPJHINFPRQWKIH-UHFFFAOYSA-N 456.839 58.5 4 456.8557_58 0 0 0 0 1664840.9 0 0 5376747 0 0 744504.3 3256542.1 0 0 2143756.1 0 0 0 0 0 3890767.7 0 0 1491833.9 0 0 0 0 0 741178.3 0 0 0 0 0 718600.6 2210019.9 3085452.9 2853646.2 0 0 0 1590385.1 1172522 1425680.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2499161.2 0 521468.3 1661229.1 410542 0 0 2891524.8 0 373105.1 0 2424761.7 0 0 0 0 0 0 0 0 1089871.1 0 2897150.1 0 0 0 0 0 0 1686696.9 0 2537600.6 0 0 0 903353.6 0 0 0 0 0 0 0 0 0 0 2692072.5 0 0 0 0 0 0 0 0 845296.3 0 1037883.8 805129.7 0 0 1013022.6 1815022.2 0 0 0 0 0 1099896.6 3161779.2 1554920.2 0 2164171.5 0 0 3211998.6 0 0 499126.9 0 1432059.6 1728426.5 1835476.4 1377911.1 0 0 0 0 0 0 0 0 0 1988822.2 0 117576.2 0 0 0 0 1420411.2 0 0 2828670.4 0 3783679.6 739457.9 1485746.9 0 0 2826154.3 0 3201505.7 0 0 0 1105983.6 0 0 0 1798786.7 2707184.1 0 0 0 0 2471863.1 956015.8 1029979.7 0 1022579.7 2215348 1543471.2 0 0 2213367.6 0 0 0 0 0 0 2572840.4 0 0 2439947.4 1354598.9 1892282.2 3339384.7 0 1232162.4 0 0 1223017.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1435247.2 0 0 1292435.5 717706 0 0 0 1287259.5 0 1058608.1 0 3038107.7 1867845.3 1522015.2 0 0 0 0 456.8557_58 - - - - - 456.8557 58 4 456.8807_58.4 1931668.5 331184.1 1053955.7 1444435.5 2345747.2 1867119.6 1300139.1 1443095.9 2157414.2 1801654.7 1330465.1 1100151.2 2230192.6 1830185.4 1098695.4 1510085.4 1701215.7 1753256.1 2012530.7 1874983.1 2172898.3 1368817.5 1252051.1 1389250.4 2654942.4 0 3727662.5 1623003.8 1978845.9 2237582.3 1949534.9 1738085.4 2794294.1 1382672.3 1681219.8 1569153.1 2387066.9 2155039.9 1386376.9 2455413.6 2741541.7 1826971.6 2525297.8 2408064.6 1713544.9 1857722.7 3169325.3 2650206.2 2238715.7 0 2396074.1 661370.1 0 1230230 2200591.9 2205323.7 1958833.2 2393605.3 1341138.1 1256419.2 2228750.4 1273187.3 1999925.5 1285334.3 1398129 2246440.7 2623132.6 1530662.2 2080284.3 2299203.6 1866326.3 2986894.5 2932386.1 2375116.8 0 0 2179512.7 1719965.5 2424069.7 2193425.4 2285457.4 1160095.2 3357472.7 1649531.3 1480941.5 1910459.3 2154750.2 1367525.1 2348228.3 1862235.2 1443464.9 2206122.3 2371927.1 1587329.7 2478401.4 1420747.4 2592131.6 813786.3 2023131.2 470743 1245882.7 1041002.6 2903106.6 992457.1 2240857.2 1225001.1 2744788 2767990.7 2277629.4 2294658.6 1313016.6 1287347.9 1998633 1788854.7 2222377.5 2121002.9 2008898.8 1103982.4 1511867.8 2273544 1651770.4 1994507.3 2053578.2 1838928.8 2590534.3 2307195.7 3045295.7 1583993.4 1558363.3 1275025.1 1590470.5 2801420.8 2849499.2 2523353.8 2601121.5 1233724.7 1243196.4 0 1530496.3 2272109.3 1929554.8 1958586.2 1605386.2 1988012.3 2095616.5 1117090.5 1773187.1 1933243.2 406563.9 3193612 1352720.4 0 1432860.8 1292709.5 1287257 1671857 2680185.4 690624.4 2184451.9 2271766.3 2255290.2 2391783 1812909.1 2592686.3 2285812.8 2751096 2751620.7 2210846.2 1286876.1 1079239.3 1604193.8 1978752.8 1259947.3 1235906.8 0 1651088.4 2434233.8 1193097.2 1641115 1855003.4 2666113.7 2239586.2 1736409.2 2597273.7 1742622.1 2432240.9 1211335.2 2152014.7 1061908 2649937.7 2104740 1499972.6 2593049.7 2092346 1583570.8 1189635.4 0 0 0 619284.6 1454674 1972842.5 2232895.8 827172.5 1296421.7 1886572.3 1433136.7 1558268.2 1323825.1 2608549.6 2445363.7 1832363.4 2605265.1 1749012.1 2334564.3 1483882.9 1953044.8 1407146.1 2463194 2491202.2 2547397.3 2957567.5 1435924.2 0 1905567.9 1772978.9 961737.8 1277454.3 1671354.5 2364431.3 1624692.5 2178305.5 1907054.2 2068337.6 0 2909860.2 1978152.4 751901.3 2520487.4 2719874.7 1855661 2302554.3 1507785.8 0 871590.2 0 1800821.7 456.8807_58.4 - - - - - 456.8807 58.4 4 457.0473_62 926988 0 2418979 2491489.5 1573831.1 0 2774847.3 3358804 2010970 1314226.2 3141256.8 3586960.5 1649243 1633424.5 3017440.2 3229504.2 1818036.9 1907189.9 1702131.6 1698786.7 1262544.3 2997360.6 1965331.1 2267561.4 0 3652634.2 3059496.5 4100557.6 2099886.6 0 1730954.4 1706429.6 1303157.2 3055257.5 2850795.9 3079881.1 1221803.5 1238935.9 4008552.4 1410538.8 1119499 0 1375528.3 2635016.3 2654095.7 3482242.5 2793596.4 1026955.6 2937753.7 5055904.9 0 0 2341619.9 2941018.5 2035453.9 1953835.7 2855156.3 1316766 4224544.6 3174542.8 2165152.2 1318637.6 2827422.3 4672955.7 1326320.2 3408023.9 1659409 3831380.9 2151544.8 2679863.4 1324463.8 2214015.2 1003281.1 1559270.4 1758358.4 1597350.8 2574548.5 4221977.7 2290217 2157890.6 1422945.7 3148159.1 2690176.1 4196372.3 2561445 3403230.8 1479160.7 2478526.1 1301944.8 2938670.4 2627056.8 1334672.2 1810646.1 748313 1138533.1 3662603 1354836.4 1913957.8 2834671.2 0 0 2328091.9 1867492.5 4448363.7 1770487.1 3442015.8 2872178.9 1363196.7 1871327.9 1462818.7 2759004.2 4239292.9 2962431.7 3918498 1027374.5 2197381.3 1771446.2 2716111 1906982 1103772.9 2437380.6 1349593.9 674265 2152726.6 2810308.5 1323246.8 2486592.3 3634787.5 3499217.8 2351619.8 3897409 897963.3 925913.2 1547842.1 2912460.3 3080175.5 3819021.2 0 2091175 3108433.9 3172672.2 1642315.9 3753324.6 2345634.8 2353509.9 2544279.1 2059035.6 1956215.2 0 0 2796265.4 1181442.8 2549519.5 2552438.8 4363915.6 2933270.7 1853960.7 3651140.2 1885298.6 1401420.9 788611.2 1739226.5 2617808.4 934675 1832296.8 2940254.7 2170405.7 1592609.2 3808253.9 3344115 3253876.6 2722188.1 2523837.7 3146295.9 2137514.2 2354570.9 1042976.5 2915586.7 1695131.6 1833253.3 1199060.8 1912064.7 3212931.4 838965.7 2513822.6 1621663.5 4438608.2 2557490.7 4466763.5 1992472.1 1836008.8 3962787.9 1504667.8 1732011.2 2904883.2 3605289.6 1694637.1 3392872.5 0 466863.7 1959778.7 1983330 2236685.6 1935444 3762763.7 3457924.6 3539098.2 3274492.8 6197508.6 2476574.7 1748919.3 3059863.1 1336228.6 3480802.8 2022786.9 3790331.6 2979540.5 3274295.7 2582763.2 2095911.7 2076655.8 1552380.8 2879141.8 1597081.5 2137920.7 1739514.5 2307757 3306163.6 3773751.1 2457991.5 2743214.5 1585274.8 1895191.1 2246341.6 0 1366308 1357454 3606006.8 1277799.2 1042091 2365343.5 2085855.1 2394935.9 2481317 2279701.1 0 1619047.7 457.0473_62 C19029 Fenazaflor;Tarzol M+2ACN+H Unique NA 457.0473 62 4 457.3299_17.9 0 0 0 0 0 0 247811.4 3309703.1 1982822.8 0 3808256.1 4494826.1 1240210.7 0 0 1537048.4 0 2714614 0 2174198 0 3477149.2 0 0 0 0 0 541562.4 2216898.7 0 2149807.9 696231.6 1452025.8 0 6107976.8 0 0 818403.1 2565679.5 0 1076001.9 5727657.9 0 0 0 1246882.9 1366136.3 4103995.2 0 0 0 0 0 0 0 0 0 0 0 898363.2 9697179.2 0 0 0 0 430834 1286885.6 510529.5 458873.6 2915284 0 3021537 1825912.8 2448893.7 0 0 2509778.3 2139941.2 0 0 419085.2 0 0 0 509097.1 767153.1 800098.5 434298.2 0 0 0 888613.3 0 6531230 3544062.6 0 2157910.1 0 0 0 0 0 0 0 0 0 0 0 0 0 294416.2 0 0 1268311 0 0 1679606.5 1917937.4 0 1021534.1 212287.5 0 0 0 8476056.5 0 0 372115.7 0 0 0 2133801.8 2135326.5 0 1391750.6 2598534.4 0 0 1066515.2 0 0 0 545024.5 0 2696826 0 0 0 0 0 0 0 0 0 1822858.9 0 0 0 3059408.6 287864.9 0 964377.2 0 0 0 0 0 0 2159676.1 0 1277028.7 0 147887.7 0 0 3314686.2 0 0 0 0 1204644.4 0 0 4412547 0 0 1704501.3 0 0 0 1415188.6 0 0 0 0 0 0 0 0 0 0 0 0 654162.9 0 5190964.4 0 0 0 1034655.8 2427232.4 2797978.8 6909965.2 1194498.6 0 0 0 0 2168980.7 419325.7 0 0 0 0 1122627.7 0 2573262.3 1001972.2 0 4500399 0 4563331.8 0 0 0 0 6811241.2 0 730116.6 0 0 0 146281.9 0 0 0 0 457.3299_17.9 C16891 Callystatin A M+H Unique NA 457.3299 17.9 3 457.3459_25.7 0 0 0 0 0 5183306.7 0 6925258.3 0 0 11226875.9 0 0 8449013.1 0 0 0 290950.3 1386535.5 0 0 0 0 0 0 0 0 0 0 0 0 8064658.7 0 0 14216820.4 0 0 0 1217705.7 0 0 0 0 0 0 4716889.9 0 964621.8 0 0 0 0 0 0 2193635.6 2792785.5 21916551.4 23983361 1131245.1 515722.4 1643738.7 7512373.4 2584682.8 1639039.1 986230.3 0 2640992.4 0 1343793.8 0 7615225.4 0 1489010.9 0 0 0 0 0 0 8232571.8 0 8230907.7 709708.1 3572234.1 0 2297532.3 0 1114693.5 2983003.9 0 10108333 0 11304651.7 0 4142721.1 0 0 0 0 0 0 0 0 0 0 0 10097445.8 0 0 0 0 3500475.2 0 0 0 0 10733647.7 0 1239988.9 0 0 0 588104.1 0 0 0 0 0 0 0 0 0 2123054.1 2428969.2 184095.5 0 0 0 0 0 0 4988939.4 0 4329306.1 0 0 0 0 0 0 0 0 0 0 0 451144.4 0 0 0 0 2667562.5 0 0 0 465420.2 14528047.7 1212265.3 0 0 0 0 0 1612123.6 0 0 0 0 0 6731394.7 0 0 8913072.9 0 0 0 1651358.8 0 0 370655.4 3775592.5 0 2556614.4 6286024 0 0 71197.9 0 0 0 0 0 0 0 0 912204.5 0 0 0 5236708.8 0 0 0 5371198.9 0 0 0 10856570.7 0 13708954.9 298483.9 0 0 0 0 0 7494288.4 0 0 1215489.8 0 0 0 0 2003261.8 0 0 0 7244932.9 0 0 3027518.3 0 0 0 0 0 0 457.3459_25.7 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+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=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 457.3459 25.7 4;4;4;4;4;4;4;4;4;4 457.3674_25.4 1718782.7 0 0 0 1588399.9 0 685028.2 1768488 1360011 0 0 610961.4 0 0 898422.8 1590840.4 466943.8 1138106.7 0 878662.6 1054440 10448019.5 1365787.1 3646741.8 756752.7 0 0 0 0 877862.8 1321090.8 1868074.6 1917314.9 1313464.6 757108.2 6338263.9 981327.8 431338.8 1695106.1 1121366.6 861495 3925452 1021271.4 1000054.8 0 0 1419958.3 1014403.3 0 0 0 0 0 0 0 0 0 0 0 2783202.1 0 0 0 1063384.3 1558882 1174994.4 1518736.9 1041029.7 998106.8 1127869.8 0 1407175.8 0 1975624.3 0 0 2904505.3 197420.8 1309423.7 0 4725635.2 0 0 0 1072308.2 1374317.7 477762.7 122679.4 1916258 118496.2 0 280400.6 0 90167.5 6990786.7 2256982.7 2296190.7 0 0 0 0 0 0 561529.9 301783.3 936661.7 334250.1 1586134.6 1320170.2 332172.8 0 1224295.9 362676.6 1129450.1 1382963 0 8276161.5 234676.5 1633013.5 1118113.6 1009701.7 583233.2 2327064.7 0 0 3568353.6 66357.6 879520.2 880091.3 979207.8 300141.8 2357467.5 4055183.6 3664608.2 591089.7 2567675.8 136831.9 0 5073829 4463415.7 1105943.7 0 0 509719.6 1340347.7 0 0 0 0 0 0 0 983916.9 0 10343067.1 0 694658.8 893292.2 728427.8 1047560.2 871882 818013.8 864384.4 936176.3 0 0 1004148.6 2360202.8 2195849.9 0 310094.5 690113.4 693265.3 0 0 0 654822.6 0 0 685815.7 757333.8 0 1243366.2 1171568.1 2799787.1 2097707.2 2621389.4 1264533.6 0 400879.7 1408332.2 594906.7 1954977.3 1597285.9 1070521 5927969 0 0 0 0 0 0 1108406.9 1832477.4 496495.7 210745.8 1215666.8 3491135.3 0 559779.9 1062584.8 2361226.3 395546.3 0 403048.1 3352430 2931821 0 946439.1 745097.9 4073657.1 479630.7 0 0 2873174.5 0 0 401820.5 0 0 62876.2 0 1765292.3 7644240.2 0 204655.3 0 2979066.5 1037420.6 1334049.1 0 1442283.7 1116181.4 0 0 0 892030.8 457.3674_25.4 C08619;C08623;C08988;C17148;C17420;C20510 Betulinic acid;alpha-Elemolic acid;Ursolic acid;Oleanolic acid;3beta-Hydroxyolean-12-en-28-oic acid;Astrantiagenin C;Caryophyllin;Oleanolate;Soyasapogenol E;30-Hydroxy-11-oxo-beta-amyrin M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=QGJZLNKBHJESQX-UHFFFAOYNA-N;InChIKey=NBSBUIQBEPROBM-IMJUUJEHSA-N;InChIKey=WCGUUGGRBIKTOS-GPOJBZKASA-N;InChIKey=MIJYXULNPSFWEK-GTOFXWBISA-N;InChIKey=FNRBOAGVUNHDIL-UHFFFAOYNA-N;NA 457.3674 25.4 3;3;3;3;3;3 457.4076_24.4 0 0 0 0 522531.3 0 465029.3 81707.4 525044.4 3534629.2 1256344.4 499555.1 787720.8 0 676833.5 0 246759.9 804433.9 469460.1 646821.3 988655.7 206980.3 0 2058642.8 584446.9 0 0 288578.1 655918.4 703501.9 117749.3 442506.6 1715531.6 877148.8 1087838.4 677912.3 1425316.7 386809.6 1280287.6 1375803.4 680953.5 369252.8 555762.8 0 2325538.7 0 0 1451470.6 0 0 2285856.3 790329.1 0 0 1185721.5 0 0 0 1519959.8 112076.9 1707527.4 0 0 1507594.2 557625.5 478337.3 1133179.6 932297.4 729592.4 0 0 844397.5 2483542.8 1501623.4 0 0 0 374533.5 1442578.8 870787.7 207894.3 0 1088118.8 0 866932.3 154782.9 195526.3 257773.8 1393783 0 0 716350.5 0 497334.5 0 2155941.3 0 0 0 358373 28905 0 0 796372.2 1331377.8 481618.3 890598.8 2425974.1 1521609.8 3266146.1 775933.3 818397.4 642393.2 1361500 1623459.1 131836.7 631108.8 454016.8 1175704.3 364314.1 301372.9 1026074.7 0 0 0 376329 356079.1 701618.7 0 0 619328.4 0 850050.4 0 579722.8 1121435.8 300032.3 0 1255936.4 1383612.2 1447008.1 626637 649314 937119.2 804462.2 614394.5 0 0 0 0 0 0 0 855155.8 353074 0 0 0 0 2237931 1554313.2 787442.6 0 0 282436.8 581358.9 1042541.2 0 643804.8 666135.2 379026.3 1421678.3 727817.8 0 0 4188357.5 0 753736.9 1296884.3 638324 954879.4 0 0 792495.7 706580 1143499.7 953559.2 2357357.2 352518.9 0 796792.9 0 0 985953.3 1017924.8 396449.5 0 0 0 0 0 0 776251.2 0 1521188.9 869536.1 1175315.1 0 0 0 1209721 1505536.3 0 620735.5 0 415888.7 0 201185.2 1113554.9 170942.3 0 470249.4 0 0 0 0 0 942438.6 0 615565.3 615698.9 0 314788.5 0 0 823401.3 0 0 0 1492586.9 0 0 3650260.5 0 0 0 0 457.4076_24.4 - - - - - 457.4076 24.4 4 457.8345_54.3 0 0 5708181.6 0 0 0 0 0 0 0 660032 955153.5 0 1422261.3 0 0 0 1153824.7 1188156.1 997727.9 0 1401801.2 0 0 0 0 0 1361911.1 1348534.4 1063959.4 0 913106.3 0 1149322.2 1521156.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2135359.8 0 0 0 0 0 0 0 0 872559.7 2018916.9 639997.3 410972.1 1622529.2 0 0 0 795661.4 0 1745511.6 0 0 0 0 163414 3350600.6 3331223 0 0 0 0 920701.9 507345 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1952911.8 0 0 0 641291.5 0 0 0 0 0 0 0 0 0 0 1033118.6 1373886.7 0 0 0 0 0 0 0 0 0 2618584 0 0 0 0 0 0 1069134.6 0 0 582640.7 0 0 0 0 0 0 0 0 0 0 0 0 4136606.6 2686471.9 0 0 0 1012150.8 0 0 0 0 0 0 0 0 0 0 1106573.8 0 0 0 0 0 0 1150624.6 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 3313876.7 0 0 0 0 0 0 0 0 0 550140.8 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 490766.6 0 457.8345_54.3 - - - - - 457.8345 54.3 4 457.8784_54.9 2489310.6 1963573.5 2890317.4 3319290.7 4108655.4 3248920.8 3765410.1 4728120.2 3784003.1 3606756.7 1753574.8 2484940 2476955.4 3286262.9 3627241.7 3073317.1 3934256.6 4869979 2169547.4 4155613.1 3008604.3 3037305.4 3848128.9 2833720.4 3679860.8 2596686.6 3266854.6 2155278.4 4358776.6 2089528.5 4921425.8 4035601.9 2675888.2 1985478.3 6079308.6 2833598.4 3695203.7 2983263.6 4224574.1 4435596.4 2222649.6 2806263.1 3315068.1 4358668.3 2971822.7 2891048.4 3663216.9 4068273.9 3458470.1 3041370.7 3670989 3363758.5 3676222.3 3600151 2857667.7 1651329.5 2929841.5 3149931.7 3152221.6 4708609.1 3257282.7 5623306.4 1664848.2 2679807.4 3174079.7 4585240.2 4907152.6 3332639.3 2599279.9 4808855.1 5344425.4 3939092.2 3412088.1 2944489.4 3063005.3 3050686.7 2410989.7 3564941.4 2910078.4 4111436.6 2230911.6 3635757.1 2988914.1 2291043.6 3361268.1 4026024.3 3006507.8 1961388.8 5297168.7 3204509.3 4379844.3 2245464.6 3873435.3 2582627 3258380.3 2778996.4 3675816 3073922.1 3008391.6 3258426.8 3008254.9 3200580.2 2836466.2 2720982.3 2838378.6 2351474.2 4810886.4 2816597 3584049.9 4133225.5 3958780.7 2952672.9 3622665.8 4210044.5 3483295.1 2109266.2 3191133.1 4934709.1 2784943.3 2943481.5 3149740.6 6782594.3 3461173.7 2718191.1 3765836.6 2694324.1 5947876.1 3619388.6 2850582.9 3974008.2 3079766.8 2438994.3 4726625.9 3262664.1 3243587.2 1818135.3 3785520.3 0 2821434.4 3027605.4 3180117 2850368.9 3474264.4 3553064.8 4117776 3807995.4 3648328.8 3926630.8 3743689.6 3062429.6 3139383.6 1223798.4 2676845.5 2276893.3 3246064.7 3143327.2 3007177.1 3383063.9 3285374.1 3659463.2 3542167.1 4352518.8 2290923 3950472.8 2553288.6 3477616.5 3146252.3 2278911.4 3614566.4 3577559 3525768.6 2260623 2413349.5 3590011.7 1872274.4 3198127.9 4293001.7 4579548.1 3114315.2 4323038.6 4438169.1 2495836.4 2890462.9 3419266.6 5025183.3 4122538.8 2399962.8 2848696.9 2132597.7 4149961.1 3818877.5 3495294.4 3843680.6 6253546.4 3702720 3806383.3 3860390 3788000.6 4138716.7 3065519.5 3100825.7 2756031.8 4631836.4 2907455.2 4127651.3 4179596.5 5059390.6 3588062.3 3412443.9 2283179.2 2831653.7 2874254.7 4476018.5 4910230.4 4770733.5 3042699.8 4360589.7 2955977.7 1329294.7 4321162.2 3639625.8 4630757.5 3426377.7 3336369.6 3038643 4347405.2 2381165.7 4579614.6 2722870.9 3310976.2 3037724.1 4193912.7 1928088.9 2138414.1 0 2876916.9 2726813.7 3935193 3077146.8 3463448.4 3145340.3 4856647 2827586.5 2635777.2 2262134.3 3126654.9 3041060.5 457.8784_54.9 - - - - - 457.8784 54.9 4 458.0479_71.3 2653880.2 0 440156.3 453454.9 1039783.8 0 178900.1 335620.1 0 0 703875 0 411199.2 0 0 0 358137.5 794455.5 516677.4 1824888.9 0 0 0 933121.6 258992.3 0 0 504898.4 0 872377.4 499747.9 481183.5 381783.5 519800 0 605860.4 890312.6 0 0 419430.1 0 0 0 487318 507008.4 0 637999.8 436356.6 0 0 692511 0 1688362.6 0 475528.9 197779 0 0 613564.2 581736 852819.3 1010211.3 575556.9 1103465.3 1147573.6 510397.3 0 909912.8 1196672.2 707614 977542.2 104043.9 0 0 1195622.6 0 633745.5 1039848.8 762126.9 223615 1019582.4 774325.6 324095.5 626744.9 757045 0 444922.1 893792.1 0 663096.3 220846.8 664400.5 364501.7 603151.7 641576.4 149101.1 513591.2 0 0 0 0 1055657.5 1869953.2 617499.2 723444.8 726357.1 495562.3 401356.2 549930.4 592131.7 778493.6 713329 337758.2 635264 938005.8 0 572427.1 897644.3 752244.7 522082.6 382678 871901.9 0 425812.7 536172.5 583771.8 0 753763.1 671828.9 477808.1 594197.5 604848.9 414612.9 470893.5 512362.3 833203.2 562023 0 0 732964 642488.4 0 536396.1 411602.2 404969.1 752613.3 658368.8 311412.9 3713805.8 225509.1 208228.5 81590.4 0 409781.1 599631.7 0 0 630604.1 698375 1254612.3 1659156.9 1093367.9 1227455.6 0 558506.8 260361.9 0 0 0 0 588376.8 2146433.6 514601.5 272860.9 0 615150.9 825839.3 521464.5 0 679675.4 526810.8 0 0 0 753924.5 679723.7 926798.5 692679.3 1184501.3 768783.8 348375.6 537195.7 474132 684643 719026.5 367496.4 605760.2 622424.7 0 0 511122.5 559441.4 349595.8 638656.4 619305.9 515342.4 618930.9 0 709199.2 921636.2 540062.2 638219.7 0 0 721252.1 888226 546439.3 917695.2 364493.2 443548.2 501858.8 737334.9 480697.4 278738.9 559305.6 491544.9 847672.8 835640.6 0 776012.6 803352.4 362454.5 0 0 0 0 0 549182.6 1196158.2 0 0 0 522181.5 366119.8 331978.6 547657.1 3536492.6 458.0479_71.3 - - - - - 458.0479 71.3 4 458.1863_78.3 6595700.2 1237848.3 1298689.3 0 3997309.7 4786781.2 5147946.6 3917980.4 6159061.4 624354.8 2034091.1 4780070.7 2513770.1 1643777.8 4125708.4 3469276.2 4043197.8 4785651.8 3364614 6032511.8 5546754.2 6278391.7 4159243.2 1965359.9 6143414.4 1243001.7 0 3869219.3 8771994.3 2761251.7 4457200.8 3890908.7 2579180.2 3890065.5 3578639.7 2392580.6 2755122.4 7045596.9 5571375.3 3162934.9 2531915.3 4385146.9 3290905.9 4789130.3 4883214.1 5261688.7 4799422.4 4223586.5 730476.7 839613.6 4261948.3 1155163.3 897205.5 1436548.6 3624423.5 3189658.3 3750862.5 4288484.9 3383096.8 3458827 6681385.2 1053404.2 4746184 3591981.8 7952175.4 4982891.2 6124337.2 4213212.7 3678072.1 6293740.6 1249435.6 4162006.5 5355016.2 6982615.4 1284691.4 0 3204647.4 5679489.4 5279053.3 6023725.9 3024705.6 5627083.4 7129637.4 2761003.8 4313518.8 6520424 4033982.5 4655329.6 5343073.6 2938775.3 4879466.1 1869355.9 3939548.6 6050615.3 2669272.8 5072686 5480600.7 2838309.8 896506.9 2552526.1 555873.3 1115488.9 911983.6 6526675.7 6343229.2 2895086.7 4856072 4062166.3 5048595.9 6737027.7 6473065.2 3795314.3 5073726.6 7569241.3 4120284.5 4619817.6 2605786.7 1587447.7 3959736.8 4587774.5 3435900.3 3725984.7 4014967.3 1992680.5 3665344.5 3650766.2 9808354.4 4212010.2 1771444.3 3508484.6 3011353.1 2728595 4661732.8 2794417.2 3308583.6 2534557.8 3516131.9 0 5688303.8 4474887 4727331.8 3155134.7 4951017.4 2408233.6 4958862.5 6677091.3 2757048.6 4672264.7 2144280.6 1590513.2 2894963.8 0 4585133.2 352247.5 6612085.8 2026153.7 3702184.9 3577012.1 2083690.2 5339876.4 4408955 5305649.1 1214813.2 2096504.8 1034808.5 6792162.3 3717202.4 3453334.6 3541341.9 5940247.9 3575475.2 4693465.2 4462228.4 2227776.5 713998.8 4200020.4 3637896.9 7534622.9 5427992.7 7730699.4 2734169.4 5393503.4 3970135.4 4041999.4 4355393.3 3093882.9 4937036.7 4383609.2 6191675.6 2971273.6 5555646.8 3347571.3 5422889.2 5261121.9 4722657.2 6092245.2 1718869.2 1210595.7 1967891.9 1152771.8 1230946.6 919358.3 5206485.1 2936448.6 5877891.9 5946662.9 6262517.1 6088309.8 6686003.4 1731083.3 5955144.9 5816041 6491753.9 6345984.9 5002319.6 6461279.6 6841611 4366353.4 3774393.4 5521608.2 5264882.9 6863144.5 975096.4 1939842.7 4082947.2 5387835.2 3681596.4 4465489.5 2648307.2 4997215.8 5025332.4 4291270.8 3682539.3 2047107.2 0 4316851 3545010.7 3312298.9 1176028.3 4702073.2 3762251.3 4620928.6 3193935.2 0 612255.9 1650104.9 2727125.4 458.1863_78.3 C11690 Epibatidine 2M+ACN+H Unique NA 458.1863 78.3 4 458.2725_67.9 0 0 5017156.4 3930357 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3676057.8 2510644.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2920199.8 1114711.3 0 0 5476481.8 5332365.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4906160.4 4348566.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3278758.8 2338830.4 0 0 4329608.4 3510087.3 0 867280.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 825089.6 4581545.5 0 838161.9 0 1805622.7 0 0 0 820122.5 0 2544384.7 0 0 0 845504.4 2335041 1753241 987711.8 0 1052360.7 2076056.9 836933.6 0 5675090.7 6302118.8 0 0 5482377.5 1433466.6 0 0 0 0 0 0 0 0 0 836347.4 652206.9 0 0 1003282.9 0 0 0 0 0 0 0 5951809.8 2022829.6 0 1558089.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4130021.6 2144964.8 0 0 3854910.7 3464209.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 570747.2 0 0 0 5436763.1 4858911.4 0 1384233.8 0 560631.7 1221330.5 0 919452.6 0 0 0 553649.5 0 1866482.9 0 0 0 0 0 0 3692964.3 2865559.7 0 0 458.2725_67.9 C07965;C15679;C16823;C17864 Tirofiban;Lankamycin;Distigmine;Atractyloside G M+NH4;M+2ACN+2H;M+ACN+H;M+ACN+H Multiple InChIKey=COKMIXFXJJXBQG-NRFANRHFSA-N;NA;NA;NA 458.2725 67.9 4;4;4;4 458.3477_23.2 26409459 0 0 0 2278693.4 583783.8 466389.3 2422258.9 342458 479232 0 504822.3 1919152.7 862022.7 0 2200129.3 0 3242948.8 1004100.1 411745.9 712302.7 589686.6 0 428733.1 668148.6 380672.4 0 441347.4 0 579820.5 0 2067881.7 0 1883331.7 2197775.8 543434 0 1725348.9 775911.9 846661.4 0 371990.4 320674.5 2375960.8 866823.2 856242.4 546136.7 2273852.1 0 0 0 0 0 0 228783.1 336174.9 11053995.6 12846118.1 0 0 0 3841726.6 0 1208993.2 0 845934.5 287080.3 2018460.5 0 0 4864041.2 174061.6 69737.6 0 0 0 0 0 0 5514123 0 4855381.5 656817.2 162615.5 0 0 0 0 0 0 6669740.5 0 6267090.5 0 0 523892.6 125513.3 0 0 0 0 0 0 14201885.5 0 518313.9 396806.5 1238519.6 0 1055231.7 0 454722.9 0 1044272.2 0 0 183976.5 0 8229601.1 575041.8 3238769.4 0 0 0 1109382.2 6370.1 0 49210.8 0 4272407.4 0 0 0 40053.4 121424.3 0 4532932.7 0 8671351.3 81832.9 0 340198.4 4206479.8 0 0 3608162.6 0 0 0 0 0 0 0 0 210870.7 0 0 0 305114.6 388769.2 662422.5 1234170 295555.6 0 0 2924660.4 0 896743.2 0 146976.4 0 406674.7 388001.8 0 0 0 0 0 606764.4 0 0 1358371.5 5130547.7 0 2738966.6 0 0 0 0 357119.6 5530735.6 0 0 0 2865734.8 0 0 0 0 0 0 0 344954.1 0 0 535635.1 0 0 1199720.2 0 711599.1 502521.5 1195892.1 1609731 464743.4 447512.5 1807018.7 433126.9 0 0 519116.3 0 0 0 0 1034832.9 0 2203248.2 0 2076802.4 513973 3225216.1 0 2143203.2 311444.6 514742 1354342.4 2060987.3 0 608419.6 842572.9 664225.6 1597187.1 0 0 538046.3 24741391.4 458.3477_23.2 C10125 Ammodendrine;Spherocarpine 2M+ACN+H Unique NA 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7191165.4 20011141 27675176.4 24175484.2 26838941.9 0 8901032.1 15478453.7 16795856.8 9320166.9 12066743.1 20456472.5 12281985.9 28263570.3 0 4118140.3 14811835.3 5828330.5 10598628.7 8914851 8345384 13065204.8 17592932.2 5970030.7 8014692.8 18374293.5 16532055.3 3166849.1 0 0 0 0 2831271.7 0 7360518.2 0 7016472.9 0 9351593.8 19842657.2 5442257.8 13562660.8 588658.4 11353250.7 0 5917912.9 32709087.4 21440219.8 33970593.9 4249025.2 460.7666_51.1 C15730;C15731;C17470 Chivosazole C;Chivosazole D;Asparasaponin II M+2ACN+2H;M+2ACN+2H;M+H+NH4 Multiple NA;NA;InChIKey=RKFMVZQLJBGJKK-UHFFFAOYNA-N 460.7666 51.1 4;4;4 460.7814_54.1 11422298.4 22020843.4 0 0 16553930.3 17985047.5 16785256.5 20324847.8 25935181.9 23306305 16452987.6 8842006.8 14159201.1 16868333.8 22910957 15450456.8 21213988.5 25150285.4 14203721.9 21102879.4 19796577.1 17269372.6 20182839.9 13649886.2 19026871.4 0 8294808.1 17081619.6 23544617.2 14968807.4 14756759.5 22057353.8 16817127 18422751.1 15226638.1 22762158.5 16117129.5 20526314.2 17304883.3 19247181.3 17918768.6 21723110.3 21026309.6 22267450.8 15732855.8 25251161.3 18088954.5 19083434.3 8653477.4 0 16506270.8 26177866.7 17695178.9 19502773.5 23108753.3 19845276.9 0 0 15869537.7 20406572.5 21628058.9 18857279.2 15920346.7 23340090.9 14089926.5 16125437.1 24430962.1 19715957 15046312 19001002.2 16957371.4 18128752.4 12526711.8 21360481.5 20346108.2 21527553.7 20291375.2 22154108.5 0 17218268.8 22875012.6 17454106.4 15461839.9 16443581.7 20973212.3 15122352.3 0 16774516.8 18554540 9067137 16739865.4 17747119 16016772.1 15892320.3 28205477.8 18070906.3 17159653.1 0 4980313.7 24903948.5 27544189.1 15486006.3 18784031.9 16238033.6 22977042.2 18577062.8 19205638.8 14427055 22319470.1 9739523.7 18628989.2 17424679 13370847.1 21881957.8 19596837 18925748.8 21527641.2 18229777.5 24765912.2 22242149.3 19304102.9 18710249.2 20382956.2 8403286 20341176.6 17806381 10709335 20427478.8 20650906.9 23415894.4 18554048.2 20263481.6 13852684.1 14805912.4 20587635 16370549 16845490.3 8327902.7 24297616.9 18862459.3 15665348.4 18408130.2 16471206 17964389.8 18011344.9 11233853.9 20475925.9 22087294.9 24465724.7 16813233.8 17324597.1 7861441.3 21570115.6 24191890.1 10866569.2 25631504.9 13928875.7 18969880.5 9884438.7 17965149.5 26496919.2 19175309.9 16048930.8 22076123 20051891.3 16894955.3 20370710.6 22359684.1 23989374.2 18399811.8 19024731 20099289.3 22035027.7 11271978.8 0 0 0 14140211.7 0 17083199.9 0 17567022 22043528.1 24929503.8 17934498.8 22179011.4 12162087.4 14366603.7 17521275 20537574 18576146.5 18990458.5 19946068.5 13404220.5 16257919.5 21394830.7 15918596.7 17277954.6 16936991.2 0 15562214 7793489.2 23644510.2 16201666.1 15157997.7 18609167.1 13993308.9 15331356.6 20123189.9 21111147.9 0 0 23871702.6 22335132.8 18667816.1 15729829 14188226.8 12743431.5 16971078.3 20461103.7 17232189.4 19017676.6 20271842.8 20694963.9 16394875.8 19968481.6 22545246.6 20429221 9106911.9 16673742.3 20369014.4 22164035 25744031.3 17457441.7 9984457.2 18055340.2 23261398.6 16103218.1 10162774.8 20057219.4 24884576.7 20507665.2 19040872.7 19954826 24652523.3 0 18976117.6 460.7814_54.1 C15505 2356-Tetrachlorophenol 2M+H Unique NA 460.7814 54.1 4 460.8717_49.9 8089755.6 5372519.8 6343566.8 6085447.3 8572335.8 6001950.6 5368974.9 4666821.4 5181498 6275272.4 5799148.2 5439957.9 6376357 5591360.1 5257845.2 5186936.1 5663982.5 5310682.2 5477610.3 5512153.9 6608069.7 5329489.5 5686510.3 6358453 6446716.2 2700913.5 5370675.2 6449356.6 6135012.4 5635077.8 5598482.8 6461251.9 5993935.2 5556020.8 5486673.7 5714076 6167892.4 5787893.5 6020628.9 6606505.1 7638470.4 5823179.6 6187950.8 8737402.8 8199386.6 7235167.1 9224640.8 9471210 6398886.4 5187141.4 8574038.2 8118374.3 6537881.8 3767955.8 7593756.1 7533832.2 6528301.9 6247151.4 5124779.5 6449656.5 6622076.4 6180840.9 6712456.6 5006380.1 5400429.1 7798488.5 6959539.5 6099632.8 6463632.4 7357491.5 6358576 6127873.1 6728578 7268269.8 4877602.3 3437962.7 7764597.3 7564797.3 6002241.7 7243014.3 6809855.4 6529402 8413317.6 6585118.7 5098800 6109871.4 6173020.3 5520895 7152397.8 6587555.9 7485295.2 7014081.3 6311081.8 4676556.7 6834234.2 5794814 7271908.4 5301536.9 4447327.2 3616066.7 5242511.8 3013742.4 5143963.7 4149703.6 6818806.6 6017559.3 7397282.2 7775508.6 6657771.5 7044531.5 6211121.6 6048246.2 6075872.9 5478217.8 6822298.9 6483571.7 5659612.5 5921111.6 5713843.6 5685151.5 5222535.7 6152879.2 5987020.3 4443164.3 8140165.6 6255249.5 5973096.2 5856662.5 4992661.7 6008537.6 5786886.6 6580647.8 6601403.1 7012473 6945518.9 5402688.7 5447499.5 8996163.3 5147277 10250386.8 7606491.1 5599481.2 7812514.9 7427927.2 7209733.3 6167995.3 6835359.6 7378791.2 7870899.9 5604393.8 4171332.2 3597886.5 5871396.9 4935717 6564422.6 921255.7 6652347.6 4951936.9 8039686.6 6447098.9 5678848 7003503.1 6474168.5 7611957.1 7461696.9 6274821.2 7428100.1 6914851.4 6070994 5710608.4 6582067.3 6537570.6 6438389.2 6750281.3 4450794.1 6178692.4 7369989 6207757.1 5574432.5 6791860.7 7004427.1 7577785.4 5231899.7 7778204.8 6744010.4 7114259.4 5778166.6 7098100.3 7117569.7 6857907.1 6977868.2 5957908.7 7322003.9 6855890.6 6246907.1 5893624.2 7371866.6 6411603.6 5328019.6 5785822.9 7209946.2 3614214.6 6446744.9 4081921 6589771.2 5702930.3 5746712.1 6255999.7 5325034.9 7395099.1 6818382.2 6852075.1 7590594.7 6697823.3 7166296.1 5862377.9 6964824.6 5891491.2 6848528.1 6971121 6125732.8 8504142.3 6765788.7 6454591.3 7436877.9 6953164.9 7051747.6 5735739 6427333.4 6751285.4 4846284.3 6190383.5 6265130.3 6875639.5 3247669.1 7443508.9 6301413.4 3716647.6 5201392.9 7127382.1 6076675.9 5876288.1 5950834.6 5066569.8 4724898.4 5569165.8 9593160.2 460.8717_49.9 C11744 Salvarsan;Arsphenamine M+Na Unique NA 460.8717 49.9 4 460.9665_60 2559686.2 0 0 10246439.9 4647780.3 5355351.2 0 0 5192247.3 7542673.7 0 0 7666295.5 3618687.6 3272400.3 5802418.3 5499499.2 11172687 7597645 5444009 0 11276359.8 3489079.5 5161265.2 3557670.4 0 489227 2481485.1 7640081.6 4418372.7 5100647.9 0 1946015.4 3419471.9 4254331.4 5235089.5 4928791 5192601.5 2876106.7 7194318 5714822.7 5827782.7 0 5324225.7 7895097.8 0 0 6279845.5 0 0 1012004.1 0 1362551.1 841287.9 7325680.5 8802107.8 5157382.5 4724899.8 4536188.4 3583427.2 6417060.2 4117113.2 6625518.2 3858060 5237786.7 4196579.4 6349625.4 0 9606859.4 8793796.9 5809488.5 0 5554376 3464255.2 0 0 3914488 1838156.6 6994767.3 6328591.8 9346558.6 4898028.4 3839889.8 2047414.2 6434516.7 1989247.7 3388901.1 8379869.3 5411104.1 2180440.5 0 4431016.1 8528739.5 0 1389946 8428323.8 2703019.4 7319646.4 0 0 0 0 0 4974754.6 3271116.3 5505205.2 9608412.2 4967910.1 6093128.7 6019037.7 6955584.2 3159693.5 7613629.6 6150105.1 7120834.3 7940294.7 8368487.3 7870381 5586609.2 4994103.6 6343534.2 5076093.1 4732288.4 0 1027670.5 10657832.6 0 6787628.9 5142660 4519207.1 4527093 4539130 4027815.8 1223265.2 1837854.2 4490718.6 5481113.5 0 3726640.6 3252734.1 0 11587868.8 7601510.5 3660296.7 2702635.4 3415851.3 0 0 0 0 5595344.6 0 6515134.6 3871784.6 3027949.9 0 0 9304874.2 1079196.2 2806557.4 0 0 0 6972912.5 7632376.4 7247818.7 5468009 6072193.9 0 6057681.6 1839257.2 0 3815073 0 2146554.2 5763209.8 7788587.6 2021780.5 4836596.2 7888679.2 0 10564560.6 0 3499816.6 2122777.9 8167240.5 3685781.9 0 7295346.8 3770008.8 4357663.3 2447608.9 8371859 3338022.2 8047271.1 2557235.2 0 0 0 0 0 4787279.1 4462031.5 5340846.2 3074087.6 6696144.6 3621810 6869077.4 7134669.8 3179431.2 4805583.9 2884030.5 4584853.2 3312828.8 2917388.1 5374922.9 3602540.5 8327180.5 6143067.5 0 6124680 3571601.8 0 2550972.9 7209170.9 3418724 3552814.8 0 4640582.3 7294813.3 9932170.5 0 3184517.6 2598619.9 0 4004271.2 3994118 0 0 5361084.6 16624880.6 5468229.2 4608587.1 4673745 0 0 4868763 460.9665_60 - - - - - 460.9665 60 4 461.025_49.1 6740193.7 6921284.9 1823889.9 1484913.4 0 0 0 0 2852670.9 6365792 893665.7 0 5726310.6 0 0 0 10506239.2 0 13442790.6 4529627.5 0 0 0 4089260.3 4690193.8 2190021.6 2798969 2143448.8 12359928.1 74991.3 2544510.2 24906857.2 0 10827113.9 502631.2 0 377510.7 0 349438.8 361815.4 0 6122821 8170452.9 8297728.9 432710.2 3484465.8 0 0 1097712.3 882232.5 6066384.3 3614722.8 33711530.1 41037736 4231658.7 0 3092891.2 2506776.8 0 3647265.8 4129258.7 4150668.7 2374260.6 2273571.6 3325042 3371011.3 2173462.4 0 2293881.2 2089116.7 3388039.4 1833178 2751524.1 2183943 0 0 0 4162982.8 0 3723238 0 4133229.1 4636764.5 2607016.2 2374279.1 2799979.7 2195882.9 1896313.5 4862839.5 2703543.8 0 1942849.5 2591291.6 2202426.9 2583483.2 0 2280248.1 0 3768104.8 3336668.3 5068278.3 13145911.5 117097.9 0 0 4505672.9 9089979.4 2109768.4 0 1391367.1 3699256.4 2871296.7 0 1169156.1 1744031.7 0 5653753.5 7341740.5 6928066.9 0 0 1343304.3 43560.3 8704101.5 770367.8 0 0 6775668.9 3706034 8259049.3 4069552.9 5919940.3 1768677.9 1990619.2 0 0 1563370.2 0 0 0 0 0 0 0 0 404900.8 0 6761587.1 7096325 5523303.9 0 0 0 1234143.2 19765869.8 859130.3 6135218.9 6244294.7 13358421.1 1765055.6 0 8373059.4 11605735.7 0 6400504 1782119.1 4652077.6 0 427824.3 0 9331905.7 0 1697996.8 5824856.2 0 0 9398157.6 0 1298313.1 1419486.3 7414918.5 12213235.8 7396259.6 0 2923621.1 7597703.6 0 0 6205691.5 1446320.8 5475625.9 4521907.8 176103.6 0 6027302.4 4714974.6 9758695.3 2969584.3 2262049 5757357.6 7090269.3 7827820.7 10714699.9 526537.3 389947.8 8672425.5 2628675.9 0 1872991.9 2347375.3 0 269335.2 0 361055.2 3516695.4 8693252 2284534.8 0 0 6628938.3 0 2011540.4 0 0 0 10595699.9 938279 0 0 0 0 1898942 0 0 0 2215951.8 0 0 0 9565322.1 2314834.8 5650488.4 0 2288789.8 2486291.3 4967025 0 461.025_49.1 C19041 Flubenzimine M+2Na-H Unique NA 461.025 49.1 4 461.1951_78.1 4984163.2 1161854.8 1493050.7 1752859.7 4796427.3 5020491.9 5295891.8 4643831 5824752 0 2893788.4 5181479.5 3337593.4 4101566.3 5096597 4058333.4 4094048.9 5571305.4 4303260.5 5572882.5 5849572.7 6388984.1 4356841.2 3586644.4 5988723.4 1625182.9 1719436.5 4521177.4 7650122.8 2654965.1 5374817.3 5015979.5 3376501.7 4058234.7 5231902.7 3366655.6 3241972.1 6244906.1 5654919.8 3895462.4 3235453.6 4586231.2 3943818.8 5262110.2 5450991.8 5954676.9 5001665.2 4634015.8 1272769.3 1344210.7 1276329.7 1603520.3 2099002.1 2581018.3 4759181.5 4071524.7 4742895.2 4494990.5 3986608.4 4956239.4 6837036.5 3073806.8 5513611 4028085.7 6412525.8 6243661.4 5098640.4 4405749 4355171.1 6159329.9 2086277.5 5015767.7 4972516.9 6062943.4 1663242.3 2121934.7 4445917.8 5874055.1 5416794.7 5812597.7 3959312 6488831.2 8156556.1 3689207.1 4378689.6 4986129.5 4224000.1 4745679.5 6082894.1 3562955.6 4944588.1 2633054.4 3834704.1 5210004.5 3332408 5346265.8 5395023.2 1395264 1371566.1 1412314.5 1664445.4 1608014.2 1549712.3 5879291.8 6124255.1 4339270.9 5027532.3 4639089.7 5161024.9 5807467.4 6130314.4 5084171.7 6490225.2 6067027.2 4193876 4561357.9 3374123.6 2012276.5 3739235.5 4549511.1 4703178.2 4018241.7 4389611.4 1413052.8 4490639.1 3638181.8 10812691.9 4221421.2 2457152.6 4757183.7 4188848.3 3126345.7 4908766.6 4806626.1 3702183.1 2916715.9 3959733.5 0 4695481.6 4431650.5 4739630.3 4225147.4 5009290 3918763.7 5272846 6403739.2 3181946.7 3293128.8 3125099.1 2218375.7 4809047.8 0 3839454.6 3506129.4 5678180.7 2072805.2 3676958.4 2620592.2 1912284.1 5381774.9 4525021.8 5257391.4 1560167.4 3125260.9 3007287.3 8692937.6 4167927.8 4125405.3 4097381.9 5301719.9 3580240.2 5774300.3 5162535 2711134.1 0 3430161.7 4079926.8 6785720.4 5533378.2 6686341.9 5251381.6 5196024.9 4197745.5 4067719 4331786.2 3813359.8 5046736.6 4440230.4 5692241.1 3713713.7 4471714.4 3881449.5 5101324.1 4490810.4 5678266 5951175.8 1818820.3 1427176.4 990440.3 1224129.5 1533631.1 1624957.3 5586685.2 3574588.8 5724943.1 6043622.4 5883024.1 6008974 6250138.2 2726542.6 5444690.3 5608685.9 5361135 6336085.8 5581459.6 5943410.9 6474235 4904972.7 4380204.4 5616875.7 5395266.4 6090365.7 1927062.5 2045989.2 4801264 5704150.3 3842079.6 5086861.9 3497109.1 4792913.5 5253089.8 4669855.4 4010544.4 2801463.6 0 4214625 4459935.3 5287034 2544744 4268790.1 4251101.1 4772765 4212836.5 1363800.5 1234989.3 1059152.4 3452586.9 461.1951_78.1 C17446 Kurarinone M+Na Unique NA 461.1951 78.1 2 461.3249_26.1 0 0 0 0 0 5519682.4 4461431.1 3321329.5 2653655.7 0 0 3131780 0 0 1310868.5 0 0 0 1438327.6 0 1748079.6 4350260.4 3719168.6 0 0 0 0 1161539 1502281.7 0 0 0 0 2438785.9 0 0 0 0 1814540.5 0 0 4769305 3826699.4 0 0 7922338.8 0 1889562.1 0 0 0 0 0 0 0 0 0 0 0 2264186 0 0 0 0 0 2092267.2 8923506.9 1548814.1 1846647.1 0 0 0 0 0 0 0 0 3432664.2 0 2306674.9 0 0 0 2724209.5 3518920.8 6864803.6 2122202.2 0 0 0 0 0 0 0 1836756 0 0 0 0 0 0 0 0 1700490.9 1148445 0 0 0 0 0 0 0 1079139.9 0 0 0 4504514.3 0 0 5368004.8 0 0 1681845.2 0 1882640.5 0 0 0 0 2224418.9 0 3050044.9 0 2661815.2 0 0 0 0 6961385.5 0 2419027.1 0 0 0 3475305.2 0 0 0 0 0 0 0 6220341.4 0 6106781.6 0 0 1723030.5 0 0 0 0 0 0 0 4423003.6 2203954.7 0 2400969 0 0 0 0 0 0 0 0 0 0 0 2774721.9 0 0 0 0 0 0 0 0 0 0 0 7742191 0 0 0 0 0 0 0 0 0 0 7111358.1 2983544.5 0 0 0 1160478.9 0 0 0 3306932.8 0 1265430.2 0 2169172.4 0 0 2914928.6 0 0 0 0 6451733 0 0 0 0 0 0 0 0 0 0 0 2225784 0 0 0 0 0 0 0 0 0 0 461.3249_26.1 - - - - - 461.3249 26.1 4 461.3475_27.8 0 0 0 0 11473496 2856178.9 0 11004095 3476525.8 7875410.4 2173765.8 1767051.4 7122164.4 0 0 4544438.6 5343037.5 10497473.6 2742652.8 6018660.4 0 2496710.5 0 2420590.8 2338765.8 0 0 0 7613175.4 2409064.4 5470686.8 16521337.9 3517423.5 2938980.6 2626576.2 5147131.6 15504748.1 0 2004749.8 14753429.4 0 0 3704801.5 0 4527726 0 8852705.2 5900095.1 0 0 0 0 0 0 1957176.5 3397982.8 11325098.7 7990921.7 4026460.3 2118276.4 0 6296973.4 2640737.9 2964401.4 2272074.2 0 0 0 7700369.1 7351127.8 8131540.4 2797228.3 5746124.6 0 0 0 0 0 12440155 5493925.6 0 5106720.4 4044405 3546959.4 4271067 0 6447670.2 5857787.4 3419243.7 4959025.3 2864663.2 3621392.9 3653932 1659156.9 3731206.2 10793133.9 22001421 0 0 0 0 0 0 4023343.8 0 0 10077420.7 10673961.9 3932583.3 6605589 1947170.6 7014613.2 0 10186599.9 17333309.7 3438132.8 2878395.8 0 8558499.8 6218863.1 13743314.6 6421758.5 2867834.4 0 0 4108808.9 3479678.9 2298193.4 1517004.9 3362831.1 1934619 3299716.4 0 0 0 2117209.2 0 0 0 2023444.9 7612753.8 1864198.7 10389411.6 0 4088219.1 3769814.9 0 0 0 0 0 0 0 0 0 0 5564353.5 5918346.9 3616350.2 6091108.3 7240620.3 10845421.4 4589025.7 4221465.1 112451.5 0 3958828.8 11244066.2 1347894.3 1448417.4 2731689.3 14066319 4218013.9 0 0 0 0 0 0 0 7329355.6 9486505.6 4927124.2 0 14916511.5 0 10560148.7 11562971.5 0 2054660.4 9039540.7 296860.4 0 5117958.4 8161138.4 1338586.8 0 0 0 0 0 0 4722699.4 0 0 4239268 3812924.9 3367191.7 2353680 0 4389349.6 8507197.2 4843242.2 7367735.7 0 8443223.8 0 1037771.8 6009919.4 0 13161112 5153661.7 0 0 0 8418796.8 9547034.4 6895411.7 0 14625569.5 1423072.2 15115785.2 5042621.9 1167930.9 0 1770342.4 8775682.9 1740291.3 5028942.1 3803029.7 3912596.9 4323765 16810312.5 0 0 0 3639876.3 461.3475_27.8 C06543;C10801 Solanidine;Cyclovirobuxine C M+ACN+Na;M+2Na-H Multiple InChIKey=JVKYZPBMZPJNAJ-OQFNDJACSA-N;NA 461.3475 27.8 4;4 461.3621_26.2 2658307 24570359.6 0 0 0 4056507.7 3561506.5 0 4224711.7 4534868.9 10360815.7 3421530.1 0 2128165.6 3504928.3 2771184 0 0 4382122.4 3107131 4377059.2 4097966.8 3029424.5 3564554.3 2349521.6 0 7121533.7 8786368.9 3618284.4 9916250.2 2305566.7 0 6387358.4 3050134.7 2255349.2 4093036.2 0 3138027.4 3678070.4 0 3539766.3 4101933.7 4825466.1 2934541.3 3546644.8 5576603.4 0 3799262.2 0 0 2256221.6 0 0 0 7029509 2261141.2 0 0 482127.9 4190112 2532506.2 5096820.2 2170215.2 1774644 282142.7 8162777.1 0 3582482.3 3274322.5 1516712 4192683.4 6202002.2 3988376.3 4980615 1064510.5 0 3137501.6 9023024.9 0 4731165.9 4104274.6 2634376.3 6587057.3 2489096.8 4826799.2 3716120.4 5516635.7 58565.1 7791439.7 4140902.1 3344583.2 5018441.5 13117366 3137805.7 2488600.6 4032781.7 8268756.2 0 0 10614270.1 0 0 0 3125539.1 4346954.2 3084564.7 0 0 3903288.3 3001321.7 1063592.1 1837190.6 3454732 0 8377636.3 0 9969709.3 8555761.8 3257220.6 6727204.6 0 12033193.7 6022489.5 0 7599736.1 7097551.2 2032451.4 3173113.1 4816690 2336174.9 3299976 9592893.8 5128124.7 2860932 4742271.3 5574143.2 966538.1 0 5114150.1 4360477.5 3516380.1 2879235.2 0 2355259.2 5050258.1 4945914.7 0 0 0 10388223.8 0 0 3129828.2 2916119.1 0 20670720.6 0 0 5265897.5 2731092.3 0 3115217.1 1859966 5064902.1 5289708 4129688.6 4186364 0 8513426.4 0 2298672.3 0 3010833.9 0 0 3858786.3 6068092.3 2794286.4 3259047.1 3219878.3 7453799.6 0 2111580.6 2075646.9 0 1193015.2 0 0 1493191 3316986.5 0 1917782.1 5917910.8 3691285.2 2409869.5 2001426.3 0 0 11027735 1636457.4 0 0 2646095.6 7237132.8 3359550 0 3923327.7 2349703.9 2501605.6 3726059.3 4259736.3 6384925.7 4608603.5 0 3122946.9 0 7140458.1 4316262.1 0 3397360.7 0 2758471.4 0 0 5003701.3 3828475.3 3867375.6 0 3206574 0 2363864.3 21545495.7 0 2701621.2 0 1952979.4 3278084.6 3877672.9 5739536.2 4090420.3 0 4374185.8 0 0 0 13073930.9 2017857.9 461.3621_26.2 - - - - - 461.3621 26.2 4 461.7712_50.8 0 2434428.8 2162761.3 2557077.9 0 279640 0 0 0 0 722231 0 0 0 0 0 2374939.9 0 0 0 7218749.2 0 0 681950 1696719.9 1774576.1 2216596 1776299.3 0 0 0 0 0 0 0 653654.5 256055.6 0 0 0 0 0 0 0 0 0 0 4124842.1 2334748.3 1631763.1 1611425 1176796.3 1462218 1230393.7 0 1329525.3 0 1351832.9 0 0 0 0 0 0 0 0 0 0 271739.2 495560.9 0 0 0 0 0 1118342.5 0 0 0 0 9304557.9 908467.9 0 1327315 0 0 0 4298801.7 649178.9 1076899.6 0 0 968338.7 0 0 0 1104796 1698821.6 1361621.6 1183494.4 1456073.1 695646.2 1434893.6 0 0 0 0 0 0 1208044.9 0 0 0 0 0 0 0 0 0 0 0 0 0 1629740.5 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 3065397.7 1439631.2 859421.6 296212.3 0 0 0 0 0 1337729.2 0 0 0 0 0 0 0 3763315 0 0 0 0 0 1223639.4 1100441.3 0 3838578.4 0 7580897.5 0 0 0 0 4665166.7 247814.6 0 0 0 0 0 0 0 0 0 0 0 0 0 1596925.9 0 1663619.2 1877944.2 0 0 0 0 0 0 0 0 1654335 0 0 0 0 0 0 0 0 0 0 0 1561540.3 0 0 0 0 0 0 0 1564179.2 182724.1 0 0 0 0 0 0 0 0 0 0 0 1692888.8 1294209.8 1229219.5 0 461.7712_50.8 - - - - - 461.7712 50.8 4 461.8725_55 0 0 0 0 2240661.6 779568.3 853802.6 2032004.9 0 0 0 0 0 2962426.7 0 636951.6 2409427.8 3737718.5 0 3891566.7 0 0 1533772.1 2238013.9 895316.5 0 0 0 1634190.3 0 7410320.6 2235003.8 1572536.2 0 4147028.5 1084313.3 1841957.9 575132.7 0 0 0 0 0 2818495.4 2476642.3 0 1100214.9 0 0 0 0 0 0 0 0 0 0 0 0 842575.3 0 4854590 0 0 3015616.4 0 1644204.7 0 0 1970852.6 6687170.2 0 0 0 0 0 0 0 0 821320.7 0 1225105.1 0 0 0 868877.5 0 0 2385138 0 2184977.9 0 875405.9 1240087.7 0 0 0 0 0 0 0 0 0 0 0 0 3175939.9 0 4238849.6 4586570.8 1063955.2 345957.5 4501564.6 3278769.7 1347359.2 0 1263543.7 5499540.6 0 1431738.3 0 4391456.6 2458368.1 0 2442601.2 1438520.8 3960207.4 795399.9 0 712783.6 763252.5 0 2480838.8 822295.6 934084 0 3035112.7 0 268081.9 1542950.8 2391942.8 0 4393028.3 1338469.1 1662919 5932306.8 0 0 6019974.6 0 1429600.9 0 843235.8 0 2224139.8 1164824.6 0 648261.9 849906.4 5410836.7 0 3074540.1 740648.6 817853 0 2387393.5 0 1153552.6 1051539.6 0 1753400.1 0 0 0 0 1747420.4 0 7310522 0 0 0 0 0 0 2138711.5 0 0 0 0 0 4260648.5 3344163.2 0 3260369.8 0 1983409 0 0 0 0 0 0 0 0 0 0 0 3032080.1 0 0 0 0 0 3451651.9 0 635560 4942471.2 0 0 0 2108346.9 0 0 0 1714221 4131113 0 1975809.7 0 0 732575.3 0 0 0 0 0 170306.3 3112865.5 0 0 0 4525415 0 0 0 0 0 461.8725_55 C19916 Halomon;6-Bromo-3-(bromomethyl)-7-methyl-237-trichloro-1-octene M+ACN+Na Unique NA 461.8725 55 4 461.8949_51.4 3717963.1 10239269.1 6777565.7 7018473 2934112.4 4488519.2 4485769.4 4591500.9 4718446.7 5983395.7 4242779.1 4102739 4027862 3148282.9 5375582.8 3733864.2 2312038.4 2228588 4577927 2340804.2 3976163.1 4352908 3785053.2 3266235.3 3880185.9 6718109.2 6527338.5 6244350.4 5015405.8 4867822 2928628.8 3390575.9 4038724.8 4290678.7 0 3145050 3779950.7 3514597.4 5648616.4 4909994.2 2846739 4400930.5 5598551.5 2884246.8 4038061.2 5159557.4 3999203.2 4984528.4 5536713.3 6026278.1 11195718.1 5721751.1 6309742.2 6895597.5 6014516.3 3437186.5 4237679.6 4541107.4 2678728.6 4734368.2 5184336.8 5583939.1 3969698.6 4364330.2 5805863.9 5579944.7 2557528.2 4566905.2 3941468.6 5065289.5 4929123.3 7691586.4 4404134.4 4044392.6 7347785.4 6798038.1 3456657 4788879.9 2873384.3 4641731.2 3314288.7 3165271.4 5704430.5 2547448.2 5529569.7 5215542.6 3993694.8 3146125.5 1820953.2 4305944.4 2138076.7 2317812.5 5205816.7 2363812.1 6403620.2 3595843.7 5654393.4 7127914.4 6319572.7 9791112.6 7432392 6477836.4 7499734.3 4057455.4 4633650 3979201.4 2749712 5180659.2 3785759.1 2461355.2 3273945.2 4651348.7 4201341.7 2754046.8 4568248.5 3836851.9 3202551 2776894.5 4674785.1 4113990.1 3391071.3 6971579.6 3049183.6 6600473.7 0 2621912.5 0 3383751.4 6130008.9 3106171.3 4177962.9 5084508.4 0 3727002.7 2838328.6 5998673.3 2657488.5 0 3794493.9 4349817 4724821.5 3901662 2072666.3 2115453.4 3052958.9 0 9211535.7 7364242.1 8168959.9 8428628.7 5781535.2 4075659.1 4704309.9 5148579.9 0 3077972.1 4586026 4694983.2 5699649 0 2845197.8 2555718.6 4080955.5 3327069.9 5755912 2470059.3 6006961 1834892.2 3570476.6 3331237.6 1683286.7 5601298.8 4984000.9 7828060.4 5575497 2826185.4 5012712.8 0 4853784.3 5349847.1 5223515.7 4721808.4 3318518.4 5824739.8 3560748.7 5119148.9 4166439.9 5556058.9 4901594.7 4035774.6 3490254.2 4177228.1 3782525.3 2020242.4 6029143.4 2716710 8731905.6 9686364 6073161.5 8778634.9 5877899 6061651.7 4097700.7 4966815 7472938.5 4146930.2 6709882 5086350.8 5103559.9 5848417.6 5378096.6 3447193.4 6275459.1 2245421.4 0 2970739.8 2522916.7 3257979 4793576.2 5175325.6 1966550 2699007.3 6274582.3 6651918.5 2489135.4 3893063.6 4491194.6 3091461.4 3624100.8 5680754.8 4003584.2 6692014.7 4398816.5 5124109.7 0 3019529.9 3045574.1 1862133.1 3326915.2 2814633.5 5350893.3 2223054.2 4991351.3 7215866.4 5643118.7 9024927.1 3479179.5 461.8949_51.4 - - - - - 461.8949 51.4 4 462.0063_69.3 530712.5 0 1591150.5 156580.3 594935.1 1258319.1 1820015.7 1133454 890768.7 726670.9 1597482.9 1544082.2 865184.4 2393070.9 1836733.1 1048978 824646.9 603711.9 856703 1018346.9 925466.3 1613248.7 1566188.5 1353848.9 1111218.9 0 436106.9 1759122 982761.7 1109753.6 676319.2 927978.9 444083.8 1057000.7 973934.3 1069872.6 521897.3 942767.8 1776096.6 468256.5 247013.7 1096120.3 1174758.9 1212974.1 970637.6 1855747.9 561557.6 441826.1 518160.1 0 0 0 0 0 510905.8 945542 1052498.2 697003.4 2001543.8 1748406.4 879278.9 1929387.7 1415096.9 1180393.8 1885215.2 1050398.8 897043.8 1394035.6 1049597.4 1013371.6 429032.6 638646.3 913157.9 937158.9 0 0 811175.7 1622137.6 794660.9 775014 608290.1 2037098.9 1076448.2 1086008.7 1942312.9 1042803.6 673986.9 954616.2 657095 726862.7 1594683.9 284922.4 569995.2 1565645.3 524761.5 901767.9 367790.4 0 0 0 0 0 0 1598434.7 525540.4 1601332.9 1105907.2 390057.3 818490.3 789854.9 1785586 1471107.6 1049193 1268835.3 497016.8 732788.6 574939.6 1234905.3 1050293.4 779442 1329992.4 924338.5 790456.1 0 487799.5 242248.2 1014225 1241323.4 1664708.2 1275873.2 1479940.7 377635.1 1017950.4 1285884.8 1575246 1324725.4 2159492.3 0 1429819.1 785635.9 981276.4 401714.5 1060966.5 896653.7 485796 1647845.1 552708.6 1133380.8 0 0 0 0 1135005 1059812.4 2196451.2 1179489.1 1090383.4 807360.4 294251.8 526785.3 996826.2 1342815.6 1009778.2 726175.7 762199.9 846773.9 631911.2 697596.6 1549993.8 1835828.1 2559314.9 1132318.7 963863.6 0 656210.2 1030299.8 893169.4 1384868.1 756924.3 808444.5 704976.7 541827.2 1339664.3 632447.2 1023009.4 0 1391862.2 1767722.2 1277373.4 917719.5 638175.4 687845.8 0 0 752256.1 1173936 466251.7 0 0 0 0 0 854578.8 1246002.6 1190956.3 1239957.6 1207810.1 1344075.6 1168367.8 794169.5 801412.1 1045960.2 0 1109971.5 4087169 1192589.1 1049093 1037713.1 950095.4 945511.9 914104.2 957559.1 0 0 827944 960824.8 1020229.6 1286562.4 1170237.4 825566.7 991240 0 907187.4 965830.7 0 776185.2 810623 1025223.6 692601.8 877891.4 1164286.8 975022.2 776770 0 0 0 644068.4 462.0063_69.3 C11038 2-Deoxy-5-hydroxymethylcytidine-5-diphosphate M+2Na-H Unique NA 462.0063 69.3 4 462.2772_16.7 0 0 0 6302298.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2346562.9 0 0 0 0 0 0 0 3074394.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1851225.7 3885368.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3769464.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 484439.1 437208 125392.3 0 371286.5 5096753.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1281373.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8645429.8 7439760.3 0 0 205546.7 6955452.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3268643.2 4694289.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3616652 8938716.6 0 0 5758343.2 13134179.6 322286 0 0 264300.7 0 0 0 264592.4 331693.9 0 0 0 0 0 0 0 0 0 0 0 4292174.4 9230834.6 781520.2 324677.6 0 0 2201396.8 0 0 0 0 0 258280.8 0 0 0 0 0 0 0 0 5779487 3595888.7 0 0 462.2772_16.7 - - - - - 462.2772 16.7 4 462.3579_28.2 1292834.5 0 2609111.4 2414985.2 0 438323.9 474998.7 0 1170906.7 1581616.1 0 77062 0 334954.5 1467982.7 468502.1 1118960.9 0 744380.6 178676 2852776.9 2800522.9 3201377.6 1109038.5 0 2809110.6 4182002 0 1552264.2 0 764941.7 0 1000238 4715262.6 669624.3 549890 0 209593.5 819204 0 299121.5 1147110.8 2402196.5 129829.2 155878.8 0 875892.2 0 2411841.2 2960381.1 0 0 1339052.3 2504540.4 673682.9 0 705898.1 1196355.2 776722.2 859324.2 704060 727596.6 0 868544.4 8245297.3 1469394.5 763757.9 1122080.1 0 0 612088.2 2347210 0 0 2125506.9 2679260.5 589515.3 0 2012186.1 1004788.1 0 1016655.3 2399597.3 1562955.3 1150693.8 1573284.6 810818.7 1452581.1 0 0 1736266 1278897 748886.7 0 969595.5 1937517.8 0 1470119.5 1622932.6 0 0 1783733.4 1400242.2 2598397.9 5423671.8 1359016.7 943450.7 0 1405375.3 629472 1520877.3 1534813.4 379323.8 0 0 375127.8 1107711.2 0 443726.1 1357911 0 0 1979962.3 2206798.1 1364538.9 1435527 1147458.7 621868 783313.4 465967.8 171123.4 1389621.2 1271551.3 1607477.7 1135921.2 1066546.5 685966.8 1228081.3 1709538.4 1261984 0 1792503.6 194385.9 1940346.8 0 1118315.8 6602525.2 1150897.1 0 0 1071130 2189160.6 2472873.4 0 600431.3 0 0 789125.4 687657.1 1795852 553691.2 0 0 1647553.2 0 5708389.5 4502366 0 0 1274949.7 903099.1 0 1127500.7 2309006.7 1650365 493900.8 0 0 548282 400845.7 0 775755.8 341140.2 1176178.8 0 0 0 0 0 2719073.3 0 0 1755429.4 256211.7 1431104.3 190320.7 0 0 0 0 2333987.5 4845121.9 921784.8 2104901.2 409982.5 1364017.6 1020812.1 22728.8 1736254.7 278782.3 0 0 314528.3 834454.7 2788560.8 284429.3 4422297.7 900255 0 815525.7 1341900.6 1266371.4 2482319.5 2062878.2 0 485207 0 2217176.9 750497.1 0 655484.9 2576778 0 358006.3 0 1570409 0 897270.9 0 917999 598203.6 2558927.4 0 3003543.8 2056510.6 0 1061083.6 462.3579_28.2 - - - - - 462.3579 28.2 4 462.6436_57.7 0 18955680.8 11623458.7 11784981.7 2297619.9 2867217.6 2490177.9 2573097.9 3741030.7 3093517.6 2610988.2 2567522.9 1981252.3 2701741.3 2225842 2535057.2 2840025.6 2748772.9 3033013 3225004.5 3196421.2 2877364.7 2764575.7 2153837.1 3220731.8 12395497.7 12910104.2 7133494.6 2800706.9 2484082.1 2821145.7 3076089.3 3981369.5 2608060.5 3329260 2666894 2936233.8 2998275.1 2782606.3 2559669.2 1719788.7 2975511.9 3047726.6 2494730.9 1805097.1 2249873.5 2545312.2 3089812.9 11959209.1 10847860 14531031.7 20055086.7 10694538.8 11708220.4 2402140.8 2383825.2 2753447.6 3456393.9 1652896 2288833.3 2511591.9 1940098.6 2770805.2 1908266.2 2279947.3 2438456.7 3220172.7 2775552.9 1974306.7 2578826.7 2157172.6 4507954.5 2917188 2373806 10300489.7 10878349 2534247.8 2397666.2 2363844.2 2933522.3 2691504 1688041.8 1740473.8 2878564.6 2461689 3180535.2 2863978.1 1964373.9 2902688.8 5489337.5 2188896.7 2845072 7010544.7 2279380.2 2803250.4 2164130.4 3780875.9 10855422 10819263.2 14866987.7 17072665.8 10921897.7 12111932.1 2335661.6 2658256.5 2314609.1 2436485.4 3188236.4 3047260 2094497.2 1896553.8 2218650.3 2377282.5 2995235 2669116.6 2762470.6 2575142.8 2386405.6 2989143.5 3044189 2406444.4 2627908 2895823 12277530.5 2634882.6 3196698.9 16324270.3 2555998.7 2368701.4 2298700.1 3191216.4 3609593.9 3247527.1 3530908.5 3385148.3 2650055.7 2319393.2 0 2788812.6 2114859.9 2295970.7 2216249.3 2878921 2626612.5 2809990.4 2814922.2 9446738.6 10787132.8 13630571.6 19077928.5 14999918.5 11540230.7 4251285.4 2905842 1720831.2 2838320.5 3190538.7 2643318.2 3945591.6 2606471.8 3021870.1 2970113.3 3249555.1 3117820.2 2864782 2623712 3547060.8 3380639.9 2898981.2 2139585 2471518.2 1984106 2448318.2 12165181 11122434.9 1869320.5 2490022.8 2228173 2378771.8 2829186.8 2790355.7 2592479.2 2539606.2 2448816.1 2788534.1 3191007.4 2381834.5 3839046.3 2378749.8 3276214.8 3116724.4 2310447.2 2661038.6 3334001.3 2913876.9 2512141.8 9822155.5 10786658.8 14110448.9 15346590.4 10574081.1 12461134.2 2243033.3 1921812.5 2288077.5 1787493.1 1962412.9 1767171.9 2568501.8 2162497.9 3270698.7 3035059.9 5133872 2831732.6 2800561.6 1920738.1 2172364.5 1295284.2 3425345.2 2904532.9 2598986.6 2792998.3 11344594.2 11344510 2529995.7 2555340.2 1929110.4 2174355.5 2118307.1 2467738.2 1602654.8 7054252.4 2691297.3 3178926.8 0 3355560.2 2821921.9 1982599.4 3771128.7 3270961 2801291.9 2942136.4 2467164.7 10892123.4 11987226.8 15065055.9 1482792.1 462.6436_57.7 - - - - - 462.6436 57.7 4 462.7788_54.5 6988394.3 7543824.1 4318615 4542592.7 7774444.8 8967125.2 8560055.8 9237279.2 8549627.3 7442416 9115082.5 7347359.4 6482541.4 6914391.1 9139465 8063973.9 7472514.2 8752461.8 9875083.4 6623398.6 6725357.8 9733623.7 8423258.9 6343446.8 8987557.6 5921146.7 4702632.9 9592626.3 9402968.4 8852785 7263510.1 8185518.7 8017403.6 7897741 6485239 8476772.6 8858077.3 8565551 8099710.2 7887484.2 8875506.6 8795861.7 7285727.2 6482805.4 8513416.1 7712129 8097783.3 8220060.8 4365771.5 12378648.1 7232029 11558485.3 7777687 8346349.2 8440982.8 9267257.3 7401526.1 8135545.3 6503005 8389006.8 6973655.6 7121932.9 6708830.6 6860968.2 7453533.3 4952458 7842983.9 7692277.1 7957590.7 8159035.5 6571072.5 4412531.3 9124960 7608790.6 6871558.1 10099958.5 7441741.4 6085380 9739038.7 7944264.6 8697008.8 5776842.2 7266362.3 6968502.4 7239301.8 7140294.5 8415129.8 8213500.8 7919976.2 6943311.4 7153765.1 9347670.6 6106061.8 8247033 7413964.3 9286128 10081269.1 7543325.7 12058538.9 9871476.4 8282737.5 12142274.1 9890745 7550309.8 7886315.7 8603028.9 6257914.1 9686762.6 8404954.3 6987624.9 7090364.4 6053257 7723216.5 6054277.7 7589315.1 8836869.1 8146800 8315082.7 8286551.7 8230525.1 7331540.1 5603091.3 6602069.1 11984473.4 7257634.4 7378967.4 4967802.9 7999857.1 8046008.1 7745204.4 7220702 9778957.8 7167739.5 8823783.1 8251616.4 6282824.2 6987414.6 0 9214745.4 9208220.4 8079579.8 8214907 8722831.5 7416594.3 6380697.6 5288281.7 7744131.3 5666748.8 8044193.9 9145285.7 12039086.8 4162681.3 8611171 8608682.7 4209583.8 6926799.5 8150624.5 8245316.2 10858737.6 7795763.2 8341508 8494537.4 10080782.2 8580685.5 9258534.3 6634460.2 8209923.6 8194430.1 7570754.7 8046573.6 7679090.4 6874036.9 5933138.8 6335354.4 9352505.8 8238201.9 8425879.4 6918724.5 5192838.4 7864270.8 8882719.6 8483551.1 8818525 7452562.5 7543711 7988415.2 6820407.3 9712178.5 5848042.6 8716168 8104030.2 6025879.6 7976836.1 7509301.5 5594402.6 6592329.6 8472170.1 7963793.6 8544360.8 9732865.1 5408247.5 11137032 6360520 7746544.6 7489625.7 6670781 7324197.7 7485421.5 9326284.5 7297963.9 9098059.1 7738250.6 7221921.3 6838185.2 7794563 7675094.3 5879308.2 4821534.8 8907111.1 8346418.2 8621906 7236237.4 11157742.1 10764658.7 7686812.3 7488025 8607449 7772113.9 8267189.8 5177432.2 8663207 6486387.6 7082352.8 8249501.1 0 9674073.7 5060803.2 7063646.4 9572944.4 7885645 7973676.5 7387460.1 6154089.5 10970336.2 8056090.1 7464074.6 8081665.7 462.7788_54.5 C05307;C16907 Chlorophyll b;Azaspiracid M+H+NH4;M+2ACN+2H Multiple InChIKey=NSMUHPMZFPKNMZ-HXAPHQIMNA-M;NA 462.7788 54.5 4;4 462.87_55.5 4037746.8 1502654.7 3134212.8 2172138.9 3718491.6 1297579 1303339.1 0 0 1593293.6 2482744.8 2149551.8 2695409.1 2119289.4 2789196.4 2353017.5 1816953 2210511.1 1355778.7 2160990.2 0 1662367.6 2469561.3 2398787.4 1929214.6 1652887.3 1933688.9 2054442 0 2651003.7 2060148.7 1668212.8 1833274.8 1974653.9 3511878 1809909.5 2490712.5 1907013.9 2448092.5 0 2754352.4 1734067.9 2606861.8 3768667.2 3770209.2 4056138.5 4275882.6 4130883.6 1787638.5 1716584.9 3910636.9 2213941.2 3249261.1 2454004.1 1947204.4 2249696.2 2588273 2268966 2198659.5 2738409 3449951.7 2610990.9 1874866.8 2039219.8 1149596 3251199.8 2362432.9 2661442.8 3412391.7 2837400.9 2459117.1 2754437.9 2454943 3211597.3 2850997 2875855.6 2842900.2 3136179.5 3526515.6 3070489 2354177.1 3421169.8 3079191.9 3138083.2 2428103.8 3046000 2040764.8 2585063.1 2526966.7 3080630.7 2326043.1 2801643.6 1283374.8 2959687 2153502.6 1498771.3 2894209.5 0 781791.3 1592780.6 2252455.6 1256649.6 2896181 1155245.2 2233172.4 2536892.8 2608768.2 2590908.7 1590360.9 2785217.6 2822933.9 1701018.6 2816702 2848741.5 2888042.5 2964500.2 2517464.1 2128212 2406472.9 2201805.1 2454781 2584748.3 2717647.2 1162024.9 2108327.7 2419828 4207665.1 2517309.8 2015360.1 2612967.1 2077536.9 2580170 2977142.3 2795298.3 2375500.8 2068067.7 2395441.3 0 1935407.6 3748484.1 2996739.8 2143674.6 2959858.4 2724754.6 2825487 2817932.9 2500092.7 3056942.4 7037858 1247243.6 6063922.1 1458557.7 2106957.4 1307381.8 2839729.2 1142205 2631812.4 2488431.4 2607912.9 2587154.5 1651786.4 2280914 2316641.5 2771795.2 2799278.2 3759451.1 2308835.3 2496958.4 931417.8 2342485.3 2758961 2546360.1 3360743.7 2980660.8 1463758.1 2719408.3 2546205.6 2266589.3 1650439.3 2611085.6 2847213.3 2790749 2543675.2 2803068.8 2881452.3 2693690.9 2608032.1 1814603.7 2252466 2651396.4 2593168.8 2892021.8 2426017.7 2914323.5 0 2088829.1 3785607.2 5047434.6 1868927 2992601.1 3051390.7 3301001.4 1888538.5 2260201.5 1335667.7 1890132.5 2854545.5 3012845.1 2548768.5 2581545.7 3008991.7 2501037.6 955852.8 1741812.8 2437206.5 3432733.9 2548956.4 2851083 2988815.4 2128460.1 2659722.2 4003008.1 3809604.3 3370839.7 3099655.1 2764332.3 1734526.1 1396087.4 3130269.1 2341061.3 3145438.5 517483.2 1985448.4 3385176.5 0 2246792.5 2400334.3 2612683.5 3177278.3 2693680.4 3123152.4 1943845.4 912110.1 2050293.7 1311376.5 1550742.6 2821741.9 462.87_55.5 C01874;C17084 2-Iodophenol;66-Dibromoindigotin;66-Dibromoindigo;Tyrian purple 2M+Na;M+2Na-H Multiple NA;NA 462.87 55.5 4;4 462.9815_71.5 0 116075.1 549494.9 470041.2 326353.7 0 0 0 0 0 1424982.1 0 0 0 0 0 0 4624029.3 617733.9 0 0 0 0 1955637.8 0 604143.6 378737.7 549739.1 0 994346.4 4298234.9 0 686613.2 0 0 923593.8 570925.6 0 0 0 0 0 0 0 0 0 0 0 408842.2 69118.1 156751.4 252745.7 0 0 0 0 0 0 0 456651.5 0 1239021.1 0 546250.6 416785.5 0 0 0 3106353.3 0 1258632.3 0 7297595.9 0 0 353953.7 0 0 0 0 594101.5 0 412073.5 0 0 0 0 529204.6 0 325283.1 0 559871.4 0 0 0 0 0 443476.8 479769 429185.7 340309 531496.3 573003.4 0 0 281508.1 0 0 0 4885642.2 5837493.8 0 0 0 1289896.1 0 254390.2 1041160.5 0 0 0 1217072.4 0 389166.3 0 0 0 0 865685 0 0 650067.7 0 0 0 716973 0 0 0 0 0 0 0 0 0 281728.2 458829.7 526141.3 0 419101.8 431008.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 499987.8 0 0 1214138.7 0 0 0 0 0 0 0 0 0 0 0 799215.4 0 0 0 0 594508.2 0 0 872053.1 1147962.8 723729.4 322798.2 428787.6 430077.6 0 0 0 0 4777952.7 0 0 825786.1 5659790.4 0 0 0 438658.8 0 4087034.7 0 0 0 0 0 496286.8 497907 0 0 556029.4 526325.4 0 0 0 0 0 0 0 0 0 380656.2 715919.9 0 0 0 0 299305.3 334551.8 429615.4 0 462.9815_71.5 C06645 6-Oxo-2-hydroxy-7-(4-chlorophenyl)-388-trichloroocta-2E4E7E-trienoate M+2ACN+H Unique NA 462.9815 71.5 4 463.0673_61.7 4375146.3 0 4182010.5 4020919.3 3157235 2681738.5 2857840.8 3141328.7 2939594.6 2612137.2 2790557.8 3090449.5 2922700.3 2766370.3 2780739 2367198.5 2930382.6 2801639.3 2464543.9 2854217.9 2771551.3 3237658.2 3911766.8 2550287.9 2747927.6 6776259.7 3600582.7 4371060.1 6676594.7 0 3004241.4 2540063.8 3219805.3 2870604.4 2235441.4 2973657 2481631.2 2703554.7 3143555.8 2720546 2800164 2319568.8 2747395.3 4182870.7 3934152.9 3401085.5 4719561.7 3934584.1 4058729.3 3978107 1680905.3 0 4659624.1 4691399.4 2881993.4 1533221.8 3177548.3 2921167.9 1750277.6 3062374.5 2698445.7 3195539.2 2837053.7 2894802.1 1982238.5 3182165.1 1891412.7 3502804.4 1677711.9 3880674.8 2115331.7 3832982.3 3504420 4133553.2 4606212.6 4434636 3799941.8 3449892.8 2644395.4 2982562.1 2124942.3 3320727.3 4322714.2 3923791.6 3994471.1 3777176.4 2342360.4 2674465 3022490.8 3608978.7 2955313.3 2698371.5 5499856.9 1933391.1 2380120 3288480.6 3787336.1 4579543.7 4398422 0 0 4145804 4201857.7 2790637.8 3402970 3286037.6 2901132.3 3845578.8 1787734.1 2115170 2674270.6 2868371.8 2590809.3 3897680.3 2671756.5 3664653.9 2502597.5 2580758.3 2856677.7 2097038.5 2862700.5 3028805.4 1875790 4503439.3 3485294.7 2219813.3 3046904.8 2939671.3 2894746 3178677.2 3042740.8 2845487.3 3331281.3 3496800.2 4261422.2 2785575.3 3411681 0 2509514.9 5784578.3 3739521.4 2081679.7 5408605 3674743.5 3773511.3 2932674.2 5132600.7 5288028.9 0 0 4222616.7 2451702.3 3187420.2 3042218.3 2821602.2 1796947.9 2499192.4 3636048.9 4999350.3 1655241 2080275.8 3070588.7 2570987.3 2243285.1 1384026 4582611.9 2730935.2 4528133.2 2665290.7 2716162.5 4085134 3391797.9 3487292 4522063.9 3002797.9 3700116.8 3046294.7 2971236.7 2550057.9 3309831.1 3217177.5 3992422.4 2844362.9 3563172.4 4122543.9 3221118.9 3301149.9 4330017.9 3656817.7 2494180.3 3460153.6 4111150 3392599 3297424.2 2677972.8 3082655.9 5012599.7 5441577.1 0 0 5665139.1 4643360.4 2837301.3 919598.8 3706183.8 3013263.6 2018124.4 3567431 4134328.9 2709755.2 3338723 3340649.5 2586466.9 4114228.5 3167464.8 2220167.9 3560706.7 2602064.9 3418088.2 3526544.4 2742996 2641785.4 5301996.7 4619367.2 3324176.2 3172362.7 3479478.4 3236975.4 3176361 2599071.1 2475864.1 4418848.3 3672357.7 3826894.2 0 2919700.9 3214151.7 3396377.5 3549025.2 2477827.5 2921677.8 1404926.6 3000350.8 4670640.7 4356399 0 2787504.9 463.0673_61.7 C01275;C06773;C07758;C08101;C09964;C16149;C16214 (3E)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate;trans-2-Carboxybenzalpyruvate;11-O-Demethylpradinone II;Bendroflumethiazide;Cephapirin sodium;Cefapirin sodium;Sodium cefapirin;Purpurogallin;(3Z)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate;cis-2-Carboxybenzalpyruvate;3-6-(Carboxymethylene)cyclohexa-24-dien-1-ylidene-2-oxopropanate 2M+Na;M+H-H2O;M+ACN+H;M+NH4;2M+Na;2M+Na;2M+Na Multiple NA;NA;InChIKey=HDWIHXWEUNVBIY-UHFFFAOYSA-N;NA;NA;NA;NA 463.0673 61.7 4;4;4;4;4;4;4 463.3404_26.4 5392799.8 0 0 0 3158893.9 14223232.5 13633100.9 8433822.2 7255076.5 10732134.3 3877644.5 10289845.7 1200290.3 814390.5 5502159.5 5854588.5 2662926.5 2174824.4 6326160.2 2733194.9 3350013.8 14233572.2 11388534.3 2069505.5 3732324 0 0 5052241.3 11941797 3329089.2 3056525.9 8239227.5 3529090.3 3375832.8 1853919.5 4079720.2 3227123.2 3902004.7 4548952.7 959387.7 3582431.4 11216759.2 8274567 1504283.8 8474373.5 14345637.9 4879072.6 4262728 0 0 0 0 6049948.7 0 3708932.7 5666006.9 3767612.6 3303793.8 5208833.2 6997437.6 2180809.4 4921696.3 6194619.7 4106381.2 2554889.8 6410250 21203957.2 4560035.2 6789455.2 2981477.8 4021179.7 2356931.1 8616544.7 2945426.1 0 0 2940107 9191749.5 6325990.6 9421752.8 3322244.8 7663005.8 2809859.8 5014885.8 12942384.1 18155629.5 11841317.7 3098026.2 6196396.5 1476950.2 2908598.8 3191938.2 3317698.9 2663386.1 5484892.2 6631164.1 10742739.5 0 0 0 0 0 0 11240494.5 9047291.5 3691821.2 4264798.5 739942.9 5916518.3 6919414.3 2879859 6715726 3044297.1 3726696.8 8598245.7 2728475.3 10650695.9 2841688.9 3540468.1 14532681.8 3196213.7 4780338.6 3696165.3 0 8190758.9 1880482.4 6851208.2 3779333.7 4453063.1 5016141.8 1435152.9 12204850.9 2828593.1 7081159.7 2607133.4 5698633.9 3398745.2 0 11874953.2 3846820.2 12181226 3296669.2 3219683.1 522327.2 14448745.9 4446118.1 0 0 0 0 0 0 15320423.9 1193720 10928038.1 4039797.9 2251415.3 6324561.1 4489033 2589459.6 4506352.5 8185966.6 8207194.7 5920345.4 1438334.4 7251506.8 12865643.9 3721528 7006168.1 2340972.3 4521817.6 4139544.1 5394400 0 0 0 3825328.5 2963633.4 1839669.5 7453815 10365170.8 4798747.7 5073776.7 3483268.7 6489808 2555547.6 5151640.1 6108890.4 1163464 3904740.5 6413859.6 2461331.8 21838136.7 4483543.8 7003186.2 4994216.5 0 0 0 0 0 0 6441734.4 16945931.5 7127616.4 4876059.1 8903777.5 3783787.3 7139868.5 3031252 8123627.4 9854238 10719322.4 4579049.4 5324780.4 2176005 14379267.9 1273895.7 2096364.7 12216602.3 10163818.5 6299483.1 0 0 14224674.9 4506656.3 2125153.2 4384193.8 3266629 2668423.4 1620304.3 2103910 1700771.8 1992924.9 0 3110877.1 7449528.3 3182942 2749651.6 4615995.2 3184072.7 6401046.5 7131204.9 0 0 0 0 463.3404_26.4 C08607 Neurosporaxanthin;all-trans-Neurosporaxanthin M+H-2H2O Unique NA 463.3404 26.4 4 463.3781_25.7 0 4147808.4 38265838.8 22516318.2 1436224.6 4405570.4 0 1997607.8 3417463.6 2853526.2 30472888.3 0 1755317.9 1731230.8 2382802.6 1980976.3 1438349.2 2378508.6 7228835.9 2609162.5 2392711.1 0 0 6035292.4 2019465.9 11047161.2 14190609.4 39570174.3 3186709.3 29413406.7 2313732.8 2478844.7 10983935.9 2500279.6 1907402.6 9062271.9 7221309.5 2593253.4 3280279.3 2388289.9 2277286.1 2323915.3 3592171.9 2228775.2 3795136.4 5243043.5 2133625.7 3479725.8 11996456.5 11188319.2 6013105.1 8048018.2 9879388.2 4613287.5 5406001.5 2394790.5 2287506.3 0 1807387.8 2983680.1 552254.7 9012575.4 3123793.3 871361.3 1093747.8 5448237 0 2303449.5 2970702.5 2879047.4 12430978.2 20270470.6 0 1041321.7 14567834 6145466.9 0 2198819.8 3307135.1 3299015.4 11259344.6 2507191.8 3539680.6 2680099.6 4311150.5 1660960.8 5310898.1 1816117.1 3589972.3 18317328.1 3560251 10278151.3 50028126.9 1472035.5 3335464.3 3897418.6 7764516.5 9917460.6 13623489.1 7598001.4 7192194.4 5475617.7 8766718.3 0 0 2137233.5 1690159.6 1878178.4 2423597.6 3622466.7 1647015.1 3937618.7 1565476.9 1015830.4 27791021.4 896807 16563681.5 26511176.1 2369011.2 4063196 1743685.7 45915010 4264024.3 8878935.3 6939965.2 4794200.2 976689.5 2601907.6 14021923.3 2036022.8 2012929.5 10554652.2 5999111.4 3465426.4 3653122.7 5691907.7 858840.2 0 5326192.3 3696798.5 3307814 1882384.3 1862706.7 3071790.9 5145044.9 3308542.5 21150324.3 6692115.4 9315392.2 6109972.6 14785455 0 5718221.9 6131727.5 0 0 0 1611975.3 24867895.2 2284437 2279241.5 2651582.1 7221374.3 2774573.9 13399415.1 4780906.2 0 2252797.1 29242097.6 0 2186711.3 1805020.6 1418491.6 7888361.9 38208423.3 9007977.7 11663668.7 1481424.2 1668706.8 1613300.3 12952862.6 2828275.9 1542511.4 1233649.8 4968212.5 1683278 2762837.7 3003958.4 1233544.3 1855910.4 3029447.3 199308.9 0 3062210.8 3047244 4033961.5 9345388.3 31106909.8 10029455.9 5862215.4 10769849.5 9822943.8 0 6243630.3 3497024.1 2789458.4 0 4346220.7 3271568.4 9553509.9 4243036.2 5504861.9 4222946.1 3626878.5 3785039.3 3155805.2 4011579.4 3018199.9 3185329.6 0 4253683 3536651.4 0 3582673.6 6386117.1 3890408.5 13000301.8 3784174.2 4235003.2 4340943.9 3024399.9 64270166.8 3659565.9 4180745.2 1468741.8 3708801.7 3502616.7 5141128.3 14709500.9 5627015.6 2814591.6 5460350.6 3494075.3 17200005.2 14786933.2 6806353.7 0 463.3781_25.7 - - - - - 463.3781 25.7 4 463.9273_67.6 2296612 7159784.2 3255570.3 2943878.7 2864162.8 3516198.9 3881138.6 4385677.7 5772013.6 4367461.1 1966060.4 8191647.5 3559343.8 3006421.8 2933275.6 3390674.5 3587984.8 2882028.1 2115696.7 4409382.6 3250385.1 4115864.4 3466275 3202438 3462581 1969883.1 3386253 10499932.6 4496780.5 3124073.9 3769221.3 5050548.2 3048982.9 1353253.4 2881327.2 2577409.7 4143529.1 3749905.2 3948835.3 3126677.3 1941086.5 2205150.7 3967203.6 3716742.2 1519247.3 3633281.4 4028845.5 3579507.5 3304255.2 2109792.4 1528641.9 7278399.2 4227028.5 3855647.1 1936907.8 3719930.3 1872532.3 8727080.3 2782843 6056000.1 4687199.3 3631516.6 4049973.6 3067351.8 5105075 3273467.2 6318852.9 1141557.4 1858632.6 3154944 2691249.5 3079907.1 3392159.3 2959726.6 3222569 3113184.7 2783006.1 3041810.2 5284032.4 2711166.4 5303496.7 4142721.2 3162038 1722666.8 2142580.8 5042467.2 2081117.4 1654955.5 5273682.3 2692871.5 2973002.2 4605705.7 2657247.8 2125749.9 2934646.3 4329519.6 3464647.5 2498060.8 2222228.2 5615336.8 10016415.7 2878113.5 2909278.1 5266558.1 2869741.6 6486224.1 2717225.8 2972459.8 4486666.9 3936768.2 3579865 2736220.7 4404416.8 3219953.7 3281331.4 4626408 2471696.1 2008207.9 2535416.4 2526793.1 3892314.1 4085002.1 2887524.2 3001426.4 2266747.3 3604517.9 6451631.1 2987913.6 2372813.6 3003289.2 2217845.5 1680564.7 4066297 2530436.6 2319695.1 1986313.2 1978972.2 0 2902313.3 3129336 4608522.6 2655890 3897445.5 2899714.1 4765607.9 6265195.2 5212788.4 4771984.9 3068951.3 5063322.7 3391913.8 5585711 4210146.2 3725481.9 3536329.6 3537882 3983302.2 3083732.2 3211267 3865887 5199594.1 3203818.6 2890639.8 2989857.2 3510967.8 2811178.6 4971407.9 3050432.9 3267658.7 13502858.8 2483675.9 2793027 2753520.1 4506701.2 1890171.1 2580069.3 3512272.4 3746263.9 2360258.1 3622404.8 3474974.7 2959966.8 3063490.5 3584553.3 3902362.2 3479324.2 2321643.2 2469678.1 3277156.7 2803735.9 2763441.6 3210378.2 3310795.8 5352661 2439840.6 2209184.2 3579377.3 3625764.7 4142446.7 2308998.9 5632619.9 3020013.6 3415221.7 3469798.8 2603734.4 3291189 4233615.8 4630033.3 2908130.9 3116876.4 3553823.7 4324043.9 1976694.7 4794529.3 12785459.5 3446143.9 2181250.6 2656831.6 4714702.8 2923024.5 3309388.4 3867017.2 4373167.7 3024762.2 3047964 4220614.6 3101476.5 3689359.8 2560236.8 3421689.1 3399276.5 3015740.3 2339750.5 2786623.2 0 2775408.5 3152022 2894028.4 5939706 3072038.3 2925477.5 4160274 2795127 3659831.4 2373461.4 5273784.6 1999017.1 463.9273_67.6 - - - - - 463.9273 67.6 4 464.1909_37.8 17361562.5 4056871.6 2221468.6 4246428.9 6111707.6 1693349.3 9983057.1 6254479.8 93127.3 0 0 0 1705069.1 856174.9 2436502.2 1739357.9 0 11113908.9 7244686 2788688.1 0 507698.5 9337914.2 0 3997723 142283.4 1068406.2 4846658.3 742548.9 0 1265063.6 7534729.3 10147261 0 525419.9 8821054.5 0 3796861.8 697474.3 1569169.4 0 0 14740176.7 9324317.5 0 1076696.9 2670229.9 118553.3 2182759 941318 5015723.1 4857689.2 939897.4 1398211.4 6450033.3 16960800.9 117280.3 391855.5 5298448.7 106386.8 161597.6 0 15510494.2 5560152.6 703377.6 2418711.8 0 10299789.4 2528701.3 9305429.8 420703.8 0 4145866.6 11921589.3 2007391.7 2728360.6 0 4395348.1 0 2479720.5 0 2158632.6 3464081.2 4824903.9 0 0 0 2943134.6 0 0 5221996.2 0 6137530.2 10034973 5136147 0 300082.5 1144916.9 1888530.6 2574447.6 0 564759.3 2453332.2 2069178.9 1718050.2 9655908.7 3294575.5 0 11510483 6736408.8 9878225.9 5912532.6 2804039.6 2840682.2 0 2878674.6 0 18640091.1 0 5538527 0 1865715 1768453.9 1856360.6 0 1269759.4 3819921.6 232241.7 12474972.5 0 0 4640484.6 1311186.5 3083059.4 20788.9 4277714.6 130950.3 0 285662.2 0 3841764.5 1131436.3 0 11862371.6 1076838.8 663033.2 477419.4 830769.6 4337776.4 4499584.6 4908809.9 0 7140289.4 0 3514559.4 6272318.1 32568.2 11175112.5 4819761.2 11777164.4 4896063.5 10792793.4 0 0 0 13003345.2 0 4214227.1 0 0 7341022.8 528522.5 5756126.2 3487279.6 0 0 0 10059745.1 2400445.1 1467915.6 0 11127413.8 7432576.5 0 0 7599887.7 8723041.8 1589138.3 2607283.6 6212165.2 7015630.4 4633107 3781226.9 3031339.5 0 77436 0 78033.3 3979857.4 3723823.8 0 2955226.8 0 3887084.4 7945763.9 1430497.4 2877172.8 2380157.2 3319875.8 5334163.9 1495444.5 0 2187522.4 2056424.5 2874728.7 1953979.8 2919339 0 0 8561599 1808446.9 2066531.6 2304005.2 2328364.7 2857140.5 26060395.5 0 2720566.5 4974026.9 3168432.3 0 2585671.7 1792898.3 1836566.7 0 1579803.8 1612273.8 16709218.8 4573032.2 1827943.8 0 9371034.5 2802242.3 2208828.8 2546338.7 3001732 3252312.7 464.1909_37.8 C18759 Propachlor 2M+ACN+H Unique NA 464.1909 37.8 4 464.3136_37.7 3959248.1 9715905.7 5211270.8 8195045.4 4071593.1 5173683.1 10587219.6 14527500.2 9534249.8 11361858.7 7441340 14595219.5 13506024.7 1737759.8 2230039.8 2886326.1 3687622.2 5206169.7 9564522.7 2292684.1 5483007.6 18856634.5 7451255.5 4135162.4 11495527.7 7414110.6 5339390.5 7907440.8 13451445.2 8734967.5 3097902.5 2273679.1 6767888.4 8908099 4966950.5 6988614.7 4019409.7 3460038.1 1465538.9 4527044.4 4315169.6 1895140.8 5046844.8 4308187 15147855.5 18688555.6 1876730.8 4740098.5 7149542.7 9559340.1 9116328.7 14071768.7 11044314 12296198.3 2782941.1 2265380.3 3756303.6 12333526.6 4220562.7 1594486.7 2256840.2 9427470.8 2247841.1 7504457.6 2459915.9 5432125.3 10731619.7 4300503.1 13070502.6 1303268.1 7547830.3 8454260.7 3932545.9 5116573.7 11247088.1 11999366.4 4168946.7 2053428.2 2493886.5 2604767.6 4169404.6 2752900 4326749.8 3131178 1648285.7 3315269.5 9458595.6 3534785.1 6832141.3 7885566.8 6212260.9 7237218.2 8480323 12194210.7 7926928.5 21654160.6 5174113.5 9356571.9 10900675.9 7509568.3 15387366.2 10769408.4 12441258.5 5631877.6 5997598.7 7677989.2 2855656.5 3832842.6 6317374.4 5186323.3 7075095.9 3892997.8 13263658.4 4021003.1 11933209.9 3463454.2 13279721 10829125 6887661.8 6331137.5 3114420.8 9748032 16122015.1 12125243.7 5696998.7 6554717.9 7291513.6 6484370.5 5883675.9 2310900.8 2268948.4 1587931.9 3962924.5 5327256.6 736238.2 2560024.8 14836238.7 0 3019118.7 7620093.3 4928328.5 7096144.8 2024152.6 91091.3 1846712.5 6272715.4 10782666.9 9067564.1 12154723.9 13274794.1 11176116 11523012 0 14268246.8 1982469.3 5149311.2 2487779.3 0 8520706.4 2745745.3 4112229 2581914.4 9010788.3 1767539.3 12739051.6 5725838.3 6526973.3 2718660.3 11461701.2 0 3292161.9 1836349.2 9766665.1 12762951.1 5973371.6 17576220.7 7694504.5 5025243 5158172.1 1679485.6 5487961.2 6250053 13346141.4 1623645.1 4035993.6 7641703.8 14722309 4704962.3 2104943.4 6191776.8 6171332.7 4685281.2 0 4281025.5 9768591 9362488.5 10407775.9 6450116.8 10577166 13696272.5 11475323.9 6361437.9 5489138.6 4746733.5 2118875.3 17193831.1 5595977.3 4383142.7 4085999.7 1945295.5 2939331.3 9815740.4 3008160.3 8326936 1502758.1 4915646.8 1989294.7 4463931.3 2202687.6 11485795.7 10413898.5 5256122.3 9716453.4 9886789.1 5068746.6 5015925.6 14895830.6 4426722.3 3421674.7 4581286.9 5159486 6403905.7 3442046.2 18133451.9 0 15675839.7 2993426.7 9003130.6 6071025.1 9078813.1 2173020.3 6682411.5 2368899.2 8145004.6 11083363.3 12849537.4 4454503.1 464.3136_37.7 C07707;C08157;C15283;C16345 Perindopril erbumine;Testosterone enanthate;17beta-Hydroxy-5alpha-androstan-3-one cyclohexanecarboxylate;Volicitin;N-(17-Hydroxylinolenoyl)-L-glutamine M+Na;M+ACN+Na;M+ACN+Na;M+ACN+H Multiple NA;InChIKey=VOCBWIIFXDYGNZ-IXKNJLPQSA-N;NA;NA 464.3136 37.7 4;4;4;4 464.3376_24.5 1037164.6 0 6239377.5 4773425.1 0 0 921531.5 0 1809355.4 915434.6 0 0 920238.6 0 0 3198657.2 0 188011.1 0 0 0 0 1174588.3 0 0 2809983 4975269 1304716.4 0 0 0 0 0 0 0 1792710.4 0 1264554.5 0 0 0 1425482.3 292636.5 0 9952155.7 811517.4 2020920 14017959.5 0 5528914 0 0 2565009.5 7779456.1 768278.2 3007294.8 858949.8 0 0 0 0 0 0 905575.5 0 2366538.2 758163.6 0 862077.8 0 0 14795506.2 0 0 0 0 415366.6 0 0 0 0 988068.8 589046.7 501166 649996.6 0 577833.3 0 0 0 0 0 0 1150921.3 0 0 0 0 6838589.1 5235647 0 245646 260588.4 2385536.7 0 0 1169028.5 893931.9 0 778101.5 473971.9 3750246.7 1369211 870224.6 0 0 5167965.4 0 0 0 0 0 0 0 184896.9 0 557370.1 0 6590257 2217750.4 0 6817332.3 1910205.4 4096153.3 0 0 0 0 0 0 1186594 0 0 0 673673.9 0 0 0 0 0 0 6081471.7 0 0 445975.4 1923048.9 0 0 1039973 463936.5 498955.8 1801876.1 0 0 0 2077635.6 0 0 0 0 0 0 0 0 5987245 0 0 906282.6 626029.2 706370.5 0 865869.9 0 0 0 13738097.3 1123957.5 0 0 2570330.5 0 0 0 0 509472.9 5896940.6 0 0 3996006 0 5360277.5 5485623.2 0 942010.1 396309.4 11681250.4 0 0 401714.6 0 0 10853699.3 753727.1 301122.7 0 1125183.6 918522.4 367691.4 0 0 0 2685517.9 0 0 0 981845.2 0 0 0 0 0 0 169928.3 0 0 0 3133850.3 0 0 0 0 0 0 1936481.3 5889255.6 0 0 464.3376_24.5 C15956 Thermozeaxanthin-13 M+2H Unique NA 464.3376 24.5 4 464.3454_25.8 0 0 0 0 0 2528740.8 2151754.8 1361822.2 1743057.2 2567480.6 0 1362815.1 0 919463.8 1123487.3 1426576 0 0 863555.7 705120.4 893057.5 2207447.8 2019182.6 0 797297.6 0 0 2138702.8 1801070 0 0 1811604.4 1364507.4 1117869.5 0 10298315.2 0 0 0 0 1385732.4 2009850.1 1214846 1533324.8 1282419.7 2114104.2 1687703.4 1613032.3 0 0 0 0 0 0 1262141.1 584857.7 0 0 1583747.6 6258542.5 0 0 1423957.8 748502.1 0 1133072.4 6185503.7 1515010.3 758293.3 0 0 1479756.9 1496784.6 0 0 0 0 1704950 901762.3 1745531.3 0 1763755.7 0 504786.3 2461446 5136723.4 3109919.5 0 0 0 0 370586.4 0 0 362566.7 2032338.2 2158255.1 0 0 0 0 0 0 777403.7 3443892.3 0 0 0 0 3419452.7 0 0 1000802.4 836978.7 0 0 2534304.8 0 0 3954357.7 744336.3 813486.5 379685 0 2545272.8 0 794389.4 0 1300577.8 2450612.6 0 1453108.2 0 1708867.4 0 1205021.1 548583.8 0 2840607 1260498 1370648.5 0 0 0 2838419.3 0 0 0 0 0 0 0 3908135.9 0 1275477.9 0 0 848244.3 5471994.3 0 1710509.1 2745150.7 2460487.7 166959.4 0 0 2291769.6 0 0 1258832.3 1454731.9 2130940.1 931516.2 0 256164.3 0 0 0 0 1039138.4 2035304.5 932522.6 689699.7 1918249.9 0 0 248311 1050556 0 783097.7 0 0 4347251.2 898606.1 0 5609030 0 0 0 0 0 0 1190197.3 4066812.5 1553866.2 1740711.2 153710.9 368557.4 1345265 1090269.4 1643637.7 2530478.6 3006182.7 1090120.8 1264519.8 421664.7 2392555.1 0 2310070.5 3144880.9 2239952.4 318899.6 0 0 4035394.1 311516.4 0 399633.7 0 0 0 0 0 0 0 7797374.4 1790119.8 212784.2 0 1553622.9 0 1011820.8 1738111.5 1012118.8 751269.6 0 0 464.3454_25.8 C10592 Elaeokanine C 2M+ACN+H Unique NA 464.3454 25.8 4 464.3736_20 5038930.1 9137223.4 22155424.1 18844663.4 2869460.8 4507361.6 5098052.9 4326423.4 7401938.4 5742708.6 1892496 4415827.5 3553647.1 3941704.4 5918667.4 5772149 4688801.7 3406150.1 3633672.5 5556054.3 10389516.1 8874721 4437534.9 4349926 3930131.3 17910231.6 20816620.8 2809128.6 9144698.7 1801109.3 5928970.7 4510131.8 3528587.7 9088447 2252437.7 3120299.1 5501254.7 3126387.9 2695404.9 4171398.4 2461090.1 6265591.5 9541401.8 2655092.9 3699290.3 2821896.7 5755711.4 2167061 18295095.9 18039478.9 7630456.8 8954830.9 18926961.4 19643769.3 5673673.8 5972408 8356858.9 9644638.3 2107933.3 1919239.9 3093484.2 4686848.6 8050965.4 3116539 2724376.9 7305317.1 4177692.2 5200178.1 3914065 3263172.8 3650415.3 5344436.2 2342166 1736345.8 19815905 16867810.1 1973034.8 2999607.9 11177283.5 8253405 4455875.1 4700908.7 3337656.1 3803861.8 3802335 3561790.1 2377551.9 2849352.5 2069812.1 2189318.6 4631917.6 4612840.5 5864133.8 293305.8 5336439.4 10533154.4 7322968.8 16608842.9 13677180.5 7221391.6 7885182.2 16937551.3 22317329.9 6039852.1 13512201.4 8193244.5 6241465.8 5773906.1 7076896.2 9728237 1980512.6 3080863.6 3538493 3050653.5 6832856.3 2501483.5 5007001.7 1391796.4 5243865.1 10323753.9 1720832.3 3340303 7554687.5 15998473.1 5390554.4 2878125.5 2590446.9 5033512.7 5606087.2 4957784.1 2497471.5 7649468 3429259.6 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3642682.6 1586110.4 1224599.5 1489258.4 3367277.1 1673392.6 2649644.6 3715306.1 4747600.2 4678490.6 2103482.2 2218904.3 2169261 1567101.6 2054063.6 2042119.7 1964430.3 3744723.1 1554846.3 2209984.4 2684039.3 2377663.1 1537762.1 4653638.8 3047679.6 2271827.3 7528379.4 1677782.6 2621634.6 1784316.2 2471555 2225865.9 4558518.8 2520663.7 4520155.7 1714550.6 2647368.7 1974046.5 0 2052515.3 3863231.6 2280492.5 2257556.8 4246473.6 2132963.8 1175267.7 1264845.5 1637176.8 3835341.6 1596304.3 1882868 465.0051_68.3 - - - - - 465.0051 68.3 4 465.0651_61.2 1778885.1 0 1925480.1 1652064 1606797 0 1382268.7 1921242.2 3987596.4 1035203.9 1526301.7 2949327.3 1357362 1316546.5 1043879.6 1049881.6 1089168.5 885531.7 3803528.9 960552.7 1415516.3 4922376.7 1342823.2 973250.3 4886876.2 1107018.1 1165581.4 1623810.5 932932.7 0 1315070.6 0 1355822.7 1126554.4 0 0 2819572.7 0 1428349.3 1159379.6 3337499 0 1938242.9 1415435 1770043.9 0 1253231.6 1897277.2 1137057 0 0 0 1581933.3 1352634 1783290.8 1190467.2 1529488.2 1097511.3 1310173 0 0 0 1296536.6 1257228.9 1129146.8 0 1424075 2224250.6 1005005.9 1173870.7 0 1307375.6 1018930 1116026.1 1411378.5 0 0 959512.8 1358651.2 0 1125530.1 1527467.8 2614251.6 1710811.2 6508128.1 1587279.5 4308362.2 1553234.1 0 1599384.4 1435952.8 1454972.8 2483401.9 1343646.2 0 2664845.7 1439468.9 1379842.7 3419152.3 0 0 4150072.4 1047883.4 0 883136.1 521850.2 1174232.6 1374680.2 0 0 0 1791002.2 1432262.1 1628602.1 1181045.8 1573028 0 1613923.3 1589706.3 1387173.7 1288308 1346717.2 1031726.4 1440815.9 1450146.8 1275668.5 1548290.3 0 1810302.9 1750436.8 1518250.8 1000323 1065499 1158841 1677026.3 1319321.7 1505145.9 2999199.7 1555939.1 4832277.5 1916370.7 923026.7 1801495.8 2581006.3 1391529.3 5874131.4 2226703 1466214.8 0 0 1372113.8 688521.8 2642144.9 1282307.9 0 0 0 2123021.4 785202.7 0 0 0 2849304.8 1187309.1 0 0 1257632.6 1984541.4 1247989.6 1515616.7 4339782.3 1974458.9 1063212.9 0 833107.8 1124542.1 1516041.8 1530515 956641.7 1774656.2 1290062.5 1708808.4 1778441 1189590.2 1861570.1 1855324.9 1684343.1 4401005.3 2103465.9 631035.4 1635364.9 1866496.1 1282022 4553127.6 1091668.3 1788958.1 1242804.7 0 0 0 3760562.6 1225384.3 902797 0 2967631.1 3461910.4 2385166.7 1033632.2 4835185.5 1890411 1378586.6 0 0 1757672.4 2237197 1452318.4 1570498.4 978673 2309670.9 1102593.6 2812312.8 1276372.6 0 3483335.6 1059935.2 1135777.3 0 1559565.7 1509940.4 1237623.9 595592.7 1025137.5 1350344.4 4232603.4 0 1367530 1905286.2 1902185.9 810538.3 1130376.8 1233252.6 0 2214876.8 887516.1 903109.1 0 1145021 465.0651_61.2 C08422 4-Hydroxyglucobrassicin;4-Hydroxy-3-indolylmethylglucosinolate M+H Unique NA 465.0651 61.2 3 465.2838_32.1 1540402.3 0 0 0 0 4008584.1 7335799 1582226.3 2414389 0 0 0 3286683.6 0 1856203.5 0 1432610.6 0 0 0 0 0 8215136.4 0 0 0 0 0 0 0 1535736.4 0 0 0 0 0 0 0 0 3982992.6 1803467.7 0 2193834.2 0 0 3778227 0 0 0 0 0 0 0 0 0 1446805.1 1520706.2 1444696.6 8093604.9 0 0 0 0 0 0 0 0 0 10499481.2 0 0 0 0 3556098.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4149960.5 0 0 3419660.8 0 0 0 0 0 0 0 0 0 1756453.8 0 0 0 0 6966514.3 0 0 0 0 0 0 0 2854677.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7284163.8 0 908992.5 0 4401120.7 0 0 0 7728149.4 0 0 0 0 0 0 0 0 0 0 0 0 5729403.7 0 0 0 1295611.9 0 0 0 0 0 0 0 0 0 0 1331062 0 1245214.9 0 0 0 0 0 0 0 0 6130186.1 0 0 0 1303268.2 0 0 0 0 0 6498881.3 0 0 0 0 0 0 0 0 0 9282109.5 0 0 0 0 0 2556043.4 0 0 0 0 0 0 0 0 0 3560887.5 2801281.2 0 0 2496012.4 3571824.2 0 0 0 0 0 0 0 3582087.1 1607261.2 0 0 0 1825951.5 2345475.8 0 2957710.8 0 0 0 0 0 859680.9 0 0 0 0 0 465.2838_32.1 C09093;C11758;C20340 Fusicoccin H;Mupirocin;L-Ascorbic acid 6-octadecanoate;L-Ascorbic acid monostearate M+H-H2O;M+H-2H2O;M+Na Multiple NA;InChIKey=MINDHVHHQZYEEK-HBBNESRFSA-N;NA 465.2838 32.1 4;4;4 465.3573_26.1 2158302.7 551633.4 0 0 2541192.3 16560696.4 8930197.9 6855250.4 6882019.7 12426978.6 6873186.3 9610486.3 835665.2 989469.3 5165877.7 4053162.1 2886607 3961551 9266464.1 2883510 5451911 12785312.7 8279277.1 2003941.1 4302177.5 0 1392047 11620920.4 13407579.1 6855735 2888713.6 8207305.2 11298682.1 4029561 3786221 9111807.7 3032691.5 3922332.8 6949326.4 1398310.9 4691318.6 11602691.8 8545674.8 1633808.9 9715615.3 17000505.4 4995038 5546963.7 0 4662990.9 0 0 0 0 4238189.8 6154354 3651495.9 2309886.3 5459058.6 9489830.4 1642651.2 8166079 6683616.2 4497338 2433300.7 10830465.9 17721326.5 5970546.8 8734172.9 5064084.3 5506391.2 4655497 7244360.3 2749519 0 0 1646575.6 8911102 11460132.7 11439903.3 4355256.5 9961683.6 4644670.2 3288423.1 14193083.7 15794493.1 10250167.9 1400948.6 8107313.2 1621832.3 2632777.4 3090397.9 3134310.7 996873.5 4029345.8 9320088.4 13462201.3 862216.7 0 0 0 0 0 2834279.2 7960649.4 5315097.6 3577272.9 3325513 7212881.1 8903467.3 3831752.1 5323875.7 6135011.6 6978334 10094794.8 854416.2 12508478.7 6940827.5 4151560.1 15324112.6 5868938.1 8273278.5 7388387.7 0 7370939.4 2447500.6 15102077 3081324.4 4178983.2 5372123.6 1889091.6 5742537.5 7346433.7 4596096.2 3887530.6 2759783.7 1022553.9 0 13009354.4 3234698.4 8773104 5296652 869046.4 551187.9 15618058.5 6399813.4 0 0 3224031.7 0 0 0 17499410.3 0 9808806.2 2085240.8 2968800.4 6661472.5 4835783.3 4503059 4627239.9 6195844.2 2001731.8 5599641.1 3636522.1 3629934.5 11453452.2 5168548.8 11462213.5 4798151.5 3834192.8 5493649 6245622 4500109.1 0 3907766.5 6665289.8 4012686.8 3547293.6 8315922.1 12806367.5 4149488.8 5317020 3076746.6 6639229.6 1868325.4 7280743.2 5095208 539060.1 5046789.7 7260014.8 1661896.4 23357081.2 7561521.5 9016528.8 6669769.2 0 0 4695817.1 1611459.2 0 0 6693887.3 18939057.1 7977816.5 5804707.3 8263902.1 3420120.6 8057080.3 4037533.6 7114704.7 10537862.6 11898796.8 6236225.4 8602324.6 2320806.1 15739171 2879744.6 2068651.6 11942901.3 10581585 6126929.5 0 0 16248301.1 3861744 0 5055410.4 2914485.3 5068925.5 2949829.8 4636958.7 3298292.6 3119881 0 2931361.8 5394550.3 4410584.7 4691043 4461594.7 4554349.3 5048251.1 5732750.3 0 0 493293.9 2073095.8 465.3573_26.1 C15794;C17733;C17735 Castasterone;7-Oxateasterone;(22R23R24S)-3beta2223-Trihydroxy-7-oxa-5alpha-ergostane-6-one;7-Oxatyphasterol;(22R23R24S)-3alpha2223-Trihydroxy-7-oxa-5alpha-ergostane-6-one M+H;M+H;M+H Multiple NA;NA;NA 465.3573 26.1 2;2;2 465.3763_19.6 3907525.5 1204913.2 5313637.2 1452684.9 2647079.2 11515902.5 6894440.5 5030972.8 4090921.7 8546768.1 4602030.5 0 706695.6 1225804.9 4497982 4959196.6 3066875.2 4382757.6 7226620 3342737.1 8313767.2 9481322.1 8147598.2 2637869.8 4238237.5 1116462.9 2178204.2 7700979.9 13112855 4716243.9 3310508.1 5086162.2 9574317.8 4559078.5 2329438.5 6890909.8 4189099.4 5003492.4 5752246.8 1875803.4 5710162.8 8258528.4 9909072 1250575.9 9133434.2 11731673.6 4024735.9 4462397.3 998976 779483.4 596380.2 2479999.9 739875.6 818823.6 4595923.5 5669431.4 5648616.7 4761560.5 5446615.7 7718602.6 1481827.2 7517521 5449852.6 4282399.8 2271763.5 9251965.3 0 6261763 8934387.3 2691712.6 5141240.5 3874532.6 6709933.5 2396401.4 739174.5 1470602.5 1976034.6 8259653.3 9979315.8 10294535.8 4655008.8 8356189.6 3194120.6 4017006.8 12139355.2 8418309 10552694.1 1462041.5 5633313 2223050.9 3463441.2 4187503.5 1923840 1392254.6 2979753.7 7788288 13335130.3 797351.8 1698200.1 1377496.4 603113 889003.7 1235353.6 5200312.1 8849209.3 6217723.3 5307819.6 4090805.1 7491595.8 5156264.5 3916902.1 5482950.9 3692234.8 3886772 10925261.5 1677341.7 8126302.1 5783304.5 5060548.7 14389722.5 4563671.7 7870550.2 6810867.7 298588.3 7012623.6 4289224.1 4581039.3 5406045 6044023.5 6376797.1 2029807.8 6591714.4 3951829.5 4564896.5 3259027.2 2991375.6 2112696.3 872404.2 8859978 2318761.4 2073245.4 3959326.7 1270056 836620.6 13136787.3 4997837.4 616085.4 702997.7 3228202.5 8957991.6 1390913.8 1275234.4 9833917.4 1593094.1 10699011.3 2450030.7 2197821 2204599.7 3263238.7 2830869.7 5361303.2 7834371.1 2018637.8 7516440.6 2119901.4 5968970.3 7411092 4868520.9 8640066.7 3226079.7 4842992.3 3644124.3 5668027.7 2182799.9 160134 4554143.3 8564622.1 4240759.8 7162225.9 7033763.1 10450250.9 6417600 3923582.8 4068823.4 4649208.2 1296812.9 6946903.8 4518819.6 0 3827146.3 6766748 1369993.5 0 6207472 12483903.6 5822767 789368 277110 1559321.5 5735579.6 4326421.8 1057875.3 7837114.5 17011875.7 5992229.3 4365684.5 7521430.6 2104286 7741935.7 2308800.6 5509011.4 9123084.3 7240754.2 3351675.9 6904426.6 2175189 11920728.2 4146771.4 2667177.3 10261029.5 11597346.4 5143717.9 6251694.1 3675079 9446554.5 5077088.3 3490120.8 3541991.2 3278388.1 5516582.7 3381509.4 4036567.2 2319961.3 2026508.1 1915259.5 2989917.4 915996.8 4432719.3 3986027.8 4593930.8 1553058.8 6908323.1 4545035.5 1750807.6 1985863.3 1329952.5 3068386.9 465.3763_19.6 - - - - - 465.3763 19.6 4 465.921_49.2 3563055 1716945.7 1928245.3 5636076.6 2851825.6 3545885 1923837.8 2027855.9 2126507.1 1601769.8 1734794 455737.9 1363568.9 2563599 2269255.8 5275517.9 4751550.8 3506212.4 3599742.9 3183675.4 2223174.3 2124532.8 1970043.6 2171108.9 5205782.2 10434724.3 2268243.1 1591781.9 3005427.1 2497615.3 3044279 1382064.1 667142.2 6246297.3 0 4152751 4342990 2337333.1 4838315.3 1266637.2 3878555 1365323.9 5102403.9 1921781.9 1679561.3 1558920 6848245.4 7346614.4 6947408.1 3223236.2 1081892.5 5448618.7 0 0 1548661.6 2673691.5 1460883 1938058.4 1715215.4 2016293.2 0 1106185.2 0 5372613.2 0 0 1311972.1 0 0 4052155.6 0 2522471.9 2789716.8 8783930.7 1996453.3 2456685.5 3064758.3 3195790.8 1176145.5 2490259.7 4425641.1 4240933.9 0 0 2787481.5 851760.5 1130304.1 0 9230953.8 2418277.3 633132.4 842372.4 3606368.2 0 4804831.9 0 1602420.7 2621853.9 2839553.5 4267558.9 8940239.2 1148304.9 2602281.6 0 0 0 0 1207796.9 3421424.3 0 2326151.2 0 2491229.1 5878425.1 0 2539203.3 2280860.8 1182025.6 1693403.6 1719140.1 0 3351653.3 2913179.5 6029279.1 2110428.2 1188326.7 0 1327648.8 1725677.7 1393907.4 1078535.8 4798906 4113059.3 0 5194690.4 3631266.2 3116956.9 0 0 1812886.9 2599731.6 0 7789381.2 2273723.9 0 0 842887.3 0 0 5556457.6 3638925.4 4814883.3 0 583609.2 0 3263185.4 1646256.5 3486050.8 1658477.3 0 494554.2 4355969.6 5105961.4 1700129.2 0 0 4695362.7 0 743783.7 3727981.9 6710864.5 4928869.2 0 2074963.5 2218656.1 4100772.3 5016291.2 0 0 1059006.5 8719104 1986902.9 855638.2 0 1261991.1 1425232.5 0 2463469.4 0 4339327.8 1574198.1 0 0 0 0 0 2316060.7 2488611.1 936043 0 6427462.4 1405357.6 0 0 1488578.6 0 0 0 0 2588339.3 5903699.9 0 0 0 0 0 0 0 6257254.7 0 0 0 1246209 4224212.5 4261547.6 0 315568.3 0 1461512.9 2710938.2 0 0 4136652.8 871292.5 0 6191003.5 1439005.7 0 3475431.3 1118011.6 0 0 3036803 3307630.8 4166006.6 2130423.7 1320802.3 465.921_49.2 - - - - - 465.921 49.2 4 465.9658_62.5 0 1057193.2 0 837432.2 3085790.4 8109539.2 3897297.6 3822693.9 6543331.8 7808186.3 2722774.8 4510725.1 3613648.6 4947364.1 2806267.4 4860721.9 0 5072673.8 2967337.4 5506186.6 0 0 5718472.5 4631312.7 4315247.2 0 1718926.3 2099970.2 2088349.4 7743669.6 0 5077150.3 0 3795156.9 3512438.4 2918365 778359.6 0 3752223.1 1422144 0 1876616.4 2185589 0 1121800.2 5083804.5 0 0 0 0 0 754093.8 104800.2 0 1780734.1 2876369.9 2491077.3 1901503.2 4383386.9 3053157.4 0 5696743.9 1330335.1 7158850.8 4901242.9 3044699.5 3511742 0 6157531.9 6582060.6 5957726 0 0 2649388.5 1004491.1 0 0 6163529.6 5477504.1 2993435.1 0 6427095.6 5808178.6 0 5083429.4 2242672.6 3888963.7 7060091.6 2341503.2 0 873929.3 0 0 0 3453130.3 0 2854573.9 592598.1 60940.3 1960366.9 549318.5 1498528.7 1405034.6 4444332.8 4694140.4 4372701.2 1651597.7 1486208.2 0 4954580 2340303.1 1775704.3 2295231.2 6644030.5 6216382 3429203.4 1763124.4 6394169.7 3112516.6 8608098.5 3663054.4 4332288.5 3539245.2 1993377.4 2114264.4 4221615.4 4080712.5 3146350.8 5282705.6 2198781.6 8975993.3 3766076.6 2658810.6 1753721.3 0 3625143.6 4782086.4 0 9369039.7 1520462.6 1756482.2 3051774.4 1956806.8 0 3125438.6 2742270.9 766507.8 807819.5 1191216.3 0 478176.6 0 4700242.2 0 3723018.5 6792316.5 0 0 0 1049840.5 0 4795164.7 0 775911 1665797 2414087.1 0 3571228.1 6784238 5616578.5 1899196.3 0 1533694.3 3685031.3 0 1036225.4 0 7964830.8 3608941.9 4072883.3 2354083 0 1292066.8 0 3108614.9 0 5682162.8 0 6031617.2 1897303.6 0 4157910.8 0 4860620.5 3023999.1 0 76137.7 0 0 0 2486077.9 0 3923827.3 4115890.5 2166497.8 3082862.3 4426743.7 3279762.2 1501246.1 0 0 1656156.2 3545889.4 5657585 2922855 2786452.1 635305.4 7940807.9 3668584.6 1801703.1 2919631.7 6355796.2 250412.2 2779141.9 424216.1 1228901.7 3183943.6 1671338 0 3508563.5 3282629.1 0 8045144.3 6001098.3 0 0 883160.3 4941275.4 0 5809848.2 0 5372507 4949701.8 0 0 0 0 465.9658_62.5 C18581 Amisulbrom M+H Unique NA 465.9658 62.5 3 466.0094_146.8 0 72168194.8 42748022.5 46038487.4 19046449 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 42062220.2 52261475.7 18196549.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24545110.9 23180440 72627224.2 113267187.7 108146949.4 95199913.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120039806.1 78447162.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 39041958.6 29471033.7 66735389.3 61118009.9 16509655 34746868.4 5432061.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40517094.2 3770614 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146774594.7 90104302 116347303.9 42926475.4 59083153.3 6648138.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166132846.8 7083075.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 97770565.7 33368867.5 71582334.4 77192939.8 42390300.2 46895796.2 3170650.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137190566.3 61893260.6 7170606.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26965353.6 17011039.3 27392122.6 4235606.3 466.0094_146.8 C00035;C07758;C08069;C14126;C20176 GDP;Guanosine 5-diphosphate;Guanosine diphosphate;Bendroflumethiazide;Econazole nitrate;Ro 61-8048;8-Oxo-dGDP M+Na;M+2Na-H;M+Na;M+2Na-H;M+Na Multiple InChIKey=QGWNDRXFNXRZMB-UUOKFMHZSA-N;InChIKey=HDWIHXWEUNVBIY-UHFFFAOYSA-N;NA;NA;InChIKey=LJMLTZSNWOCYNQ-VPENINKCSA-N 466.0094 146.8 4;4;4;4;4 466.0094_296.6 0 9607080.2 12294213.8 14416389.1 2385124.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12457534.7 13099873.7 1945509 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5819823.9 5916659.5 8927163.2 12336543.9 12932348.6 11606249.6 5250152.7 1620802.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4637855.3 3699579.1 2553325.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4702218.6 4572802.5 3036739.8 3106195.2 5873731.6 5983322.6 4083848.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4504870.8 2275421.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16671938.1 7788092.1 3211809.6 7002885.8 10309490.7 3499064.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17743683.2 4561937.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6099862.9 2177001.8 7617618.7 4676612.8 4014011.7 4721353.4 4234293 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7217379.5 9223619 3268347.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9070565.6 8415809.5 3615042.7 2160062.2 466.0094_296.6 C00035;C07758;C08069;C14126;C20176 GDP;Guanosine 5-diphosphate;Guanosine diphosphate;Bendroflumethiazide;Econazole nitrate;Ro 61-8048;8-Oxo-dGDP M+Na;M+2Na-H;M+Na;M+2Na-H;M+Na Multiple InChIKey=QGWNDRXFNXRZMB-UUOKFMHZSA-N;InChIKey=HDWIHXWEUNVBIY-UHFFFAOYSA-N;NA;NA;InChIKey=LJMLTZSNWOCYNQ-VPENINKCSA-N 466.0094 296.6 4;4;4;4;4 466.0294_68.8 1293597 1306631.3 665775.4 620695.5 1245063.3 0 0 0 3494593.2 2440739.1 589819.5 965369.5 2688417.8 5479039.2 973515.6 2955348.1 0 826823.6 834784.9 1005303.3 2101986.5 957464.6 2756842.1 0 2600775.4 0 393344 809636.2 2057470.7 0 965246.6 929900.9 709314.2 2056861.3 806583.1 1776889.8 838913.5 1216096.1 0 1810552.7 1250282.7 2782358.9 1306695.2 1573990.6 1616715.4 2480765.7 1742121.8 1737583.2 549187.3 359785 795201.9 844099.2 0 0 1044435.3 3003845.4 1213653 1409986.9 2580193.8 1077022.3 5416660.4 0 3780449.6 1213282.4 0 2312213.3 1132283.6 1215726.1 0 1381123.7 0 1267297.3 1288773.6 3426640.8 466437.1 430239.9 987505.1 1418047.5 1169951.9 1314284.7 959026.5 0 1590423 0 2463662.6 1025699.7 1166906.4 0 1193387.7 937325.1 2303350.6 949758.6 994298.5 3361817.8 1258767.5 948753 1038453 522824.8 1531920.2 806888.3 529964.9 0 0 0 5364131.1 0 1505082.9 1147729.9 3464524.9 1744093.1 1425662.6 1026853.3 1172332.5 1326667.2 0 1156463.7 772326.6 0 3191778 1198267 853074.6 896118.3 2367665.6 858442.2 1476263.1 1071791.5 1515025.3 2264475.8 461194.3 829809.4 1343819.4 959217.2 1908422.3 1172793.4 1430753.7 0 1044931.8 0 0 2309871.1 1502728.2 1128715.9 1347721.4 1119203.7 862931.1 0 648213.9 0 0 546131.9 625211.4 461318.2 4198768.1 0 2760690.3 0 1590094.6 432758.2 1519688.9 1357888.9 1212643.5 1229760.8 1166194.8 1526599.3 2737430.9 1421972.9 1621471.1 1534295.4 0 1432213.1 1923363.7 1348416.9 2106922 489296.6 25036.2 1044565.8 1182667.3 0 727122 3260802.7 1528163.5 1225289.4 2319248.3 1373362.8 0 1183251.3 0 910392.9 0 1219409.5 1005467.4 769730.9 1150813.7 0 4478257.2 894830 843507.3 0 0 0 353998.4 0 1085645.2 0 1089633.6 1278924.4 0 3642689 1026441.7 1302468.1 1598292.9 0 1110183.7 1497788.4 1207301.9 1409692.9 1317232 0 1967227.8 1870417.8 1136788.1 0 0 0 1181664.7 1103479.6 1217733.2 1535145.6 1500918.2 1274871.3 1159704.7 901892 1178884 1407024.5 0 1132419.1 868745 0 1240193.4 3292713.5 0 0 4126482.9 2879362.8 0 0 658754 466.0294_68.8 - - - - - 466.0294 68.8 4 466.3155_37.9 6547663.3 19704686 7093366.6 3932382.1 0 0 18878004.6 0 0 0 10955300.3 9322302 0 0 0 0 0 0 10826984.9 0 0 16014801.5 11300020.7 0 0 9819133.9 16039552.5 8089951.9 0 0 0 0 0 7209581.7 0 0 0 10695287.7 14546568.1 0 0 0 0 0 0 9703848.4 0 0 3636857 9825796.1 22794376 15852851.4 10477395 12646772.7 0 0 1153938.8 5115120.9 0 4541919.6 8731190.9 20562300.4 0 0 19781032 10364100 0 3037066.4 0 20054405.1 6805313.1 0 21519041.2 0 0 6660016.4 21564085.5 21471204.4 0 0 0 25500255 0 3813087.4 1011657.6 1432052.5 0 7237267.4 9203052.6 0 41811188.4 0 14911628.9 5251845.3 0 2334768.1 0 3354485.3 6355307.8 17443502.6 20213461.5 8763406.3 8028185.9 11161329.3 19489373.8 21885859.7 9476301.9 2295739.9 13686599.7 2959442.6 1662550.1 12239445.8 0 7731420.5 0 10355092.4 0 19095006.5 6055979.5 6649260.9 23761858.5 10310806.1 5826047 8273495.7 7781153.1 3824184.9 349168.6 8175180.9 10062191 2470942.1 13522509 13013826.6 8363240.9 18342570.4 5788830.9 8788819.1 1652633.1 2119203.8 5785014.3 27022549.1 5860166.6 1298445.9 12329248.5 0 9672514.1 0 21550843.6 17150758.4 42240246.5 6574574.1 8286372.7 0 281557690.2 0 11135362.5 5434883.6 0 6980295.8 4284167.9 0 3283339.1 0 0 0 0 0 0 0 5178543.1 7681045.7 6314134.1 14725799.1 3522761.6 5884441.8 0 0 0 0 0 0 0 0 0 0 9429464.9 4966643.1 0 4527177.5 0 3230309 8054885.5 4598552.2 103760257.3 3623138.2 0 4332514.8 6642361 5320838 5124719.9 18184064.7 7145086.5 12162571 10137336.4 0 4877435.8 14066532.7 15288218.5 0 9610050.2 0 0 0 11236607.2 0 0 0 0 7287795.4 0 0 0 5836767.3 9636882.1 18285385.8 7156288.3 0 17705885.6 8596832.4 14682427.4 0 8734496.6 0 5062914.9 0 4966347.7 0 8104053 0 0 0 0 0 6932825.4 0 5550875.2 18379755.3 8289918.6 466.3155_37.9 C01921 Glycocholate;Glycocholic acid;3alpha7alpha12alpha-Trihydroxy-5beta-cholan-24-oylglycine M+H Unique InChIKey=RFDAIACWWDREDC-MZMBZMQMSA-N 466.3155 37.9 1 466.3282_37.2 6063898.8 14669130.4 10459165.5 13834033.6 0 0 0 8221875.5 5616358.8 4256549.9 20742649.7 3417859.2 8989826.9 9975544.3 4169760.9 4879772.9 2971770 0 9690031.2 11884594.2 4444307 6379240.2 10726788.2 9026131.3 10417537.9 13192494.3 13013116 7704888.4 9043742.3 17242497.7 6837452.4 0 1690295.9 4034815.4 8297051.4 9181366.3 8732619.7 8641289.8 0 6807908.7 6719595.6 2401377.5 6824353.6 5708970.8 14292497.2 12822991.2 3629755.8 3058362.6 14306960.3 15211406.9 14192426 15045421.4 13294902.8 14208611.5 4480374.6 0 3645809.8 4734609.5 0 8481758.2 9234305.2 10196265.3 8051862.1 7161390.1 9232465.3 8914228.1 0 6206883.8 6861175.6 0 15225187.7 0 0 4700714.4 17158120.1 16045762.1 0 0 0 2989908 4901786.7 0 12577246.1 6244816.5 5230655.9 2410805.1 6187366.2 8373047.3 12025526.3 0 0 5308924.5 16001868.8 4706808.2 6052327.6 6256289 0 13605809.3 13871133.1 12928881.5 12196574.6 14413850.7 13704166.3 8931578.1 0 0 5949596.9 5177740.5 0 14881001.1 2934261 10333666.5 0 5328075.1 1849279.3 11404883.6 4015704.7 13505222.8 10034712.9 1972720.5 8094792.6 21812231 6110562.3 12384419.2 3416312.3 7035909.7 0 8168900 7490124.6 8361326.1 9740499.9 12637221.4 7599826.2 3963326.2 9683986 18026500.7 10165952.3 0 7225275.1 0 7790542.8 9385496.9 5389027.4 4137587.8 8873089.9 3860225.1 12985765.8 12859545.2 12167175.2 13785820.6 13169750.6 12794254.4 0 12104492.8 4938124.8 4247298.1 0 0 6582391.7 0 9858532.6 8262540.8 6835611.2 3998526.9 8306771.4 6700690.6 7277763 6244110.1 27779363.7 0 0 0 10078208.4 13539522.9 10475669.8 11553276.3 7934955.5 6849514.8 6954974 5687406.5 15045792.2 9148197.3 0 7883881.8 0 6483525.7 5013613.1 6281710.3 2785770.9 4684893.2 0 7892299.3 0 6932497.2 3352604.1 8680128.1 13500887.3 13956901.6 11494778.7 14940898.2 16352702.1 15446772.6 10508842.3 0 8206667.6 7751497.6 0 0 9638595 10088495.6 9647414.4 0 12233188 6136846.2 0 0 3830339.8 1414411.4 6283753.6 4341964.8 9738072.7 4619280.3 15621837.8 12523044.8 6098029.3 10646439.4 14941717.7 4324164.5 5492252 12170794.6 4622299.1 913254.6 1439698.6 0 0 8755846.1 8243634 0 5456821.4 4440610.7 8682792.8 5346699.8 12646164.3 13653227.6 14356096.5 13663993 9804975.1 466.3282_37.2 - - - - - 466.3282 37.2 4 466.3525_30.6 0 0 0 0 4561365.8 4004207.6 0 0 0 0 0 4265261.6 5504579.2 12384864.9 3247622.7 7706695.5 0 0 0 13269339 0 5197979.8 0 11405077.1 0 0 0 0 9161611.8 0 0 0 22714426.5 7478125.8 9266389.8 17499012.6 0 0 7653918.2 5236288.1 0 4772519.7 0 7496740.5 5297921.8 4248124.2 5327787.2 0 0 0 0 0 0 0 4311977 0 1104151.9 0 0 10865741 10313329.3 10904296.1 0 0 0 11432843.4 6114110.2 0 0 0 0 6445091.2 0 0 0 0 0 0 6997094.8 5630725.8 0 0 14784710.3 0 4278433.4 4056444.8 0 11542521.7 14831653.8 0 0 0 0 0 0 3824637.5 0 0 0 0 0 0 0 0 0 0 7164301.5 9605157.7 0 2833577.4 2596025.7 0 4826368.1 10431793.2 0 12939137.9 17978073.3 0 13909608.8 4837414 7690343.8 10005535.4 8103296.8 0 0 0 7078405.5 0 6141502.5 3581227.4 8949648 19222082.2 3610034 1275641.8 8182252.4 16993216.2 0 0 0 0 5992772.1 14975242 0 9723458.3 8557985.2 6604104.5 0 0 0 0 0 0 0 0 1447463 0 0 0 0 6655424.3 0 0 0 0 18620774.1 4307318.8 0 6517229.8 0 0 0 0 0 0 0 0 0 0 4621093.7 6477760.6 0 12142533.7 2415759.5 16371845.5 0 0 9133530.8 0 7756647.3 0 0 0 0 9706136.1 0 9501657.3 0 0 0 0 0 0 12164197.8 0 13676367.4 9140951.4 0 1886696.8 12441895.2 0 0 0 16591373.5 5698809.6 0 5146830.8 0 2276336.1 0 0 6252902.8 2868481.9 0 0 0 0 0 3268878.5 0 17909986.2 0 0 5422916.7 0 0 0 11067526 4979702.7 0 5696561.1 10433809.4 0 12281184.7 0 0 0 0 466.3525_30.6 C03640 Sphingosyl-phosphocholine M+H Unique InChIKey=JLVSPVFPBBFMBE-HXSWCURESA-O 466.3525 30.6 3 466.3891_25.4 0 0 0 0 0 0 0 1460199.1 2186809.4 8213539.2 0 2032945.2 0 0 2099565.9 0 689709.6 2268994.6 10465944.4 0 1485789.4 1075986.3 0 0 1247668.9 0 0 0 0 0 440985.1 0 0 0 0 0 0 534254.2 0 0 7049546.9 1510707.4 1052344.3 0 2413342.5 724105.7 0 2233382.4 0 0 0 0 0 0 0 0 984961.8 9651736.2 0 0 534673.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2243993 0 0 0 0 0 3019706.3 0 3741947.9 0 0 0 0 0 0 0 1723656.6 0 0 0 0 0 0 0 0 0 0 0 0 0 2781363.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1167185 0 0 0 0 0 0 0 0 2618384 0 0 0 0 0 0 0 0 0 0 0 1989248.6 0 0 0 0 0 0 0 0 0 0 1601731.5 0 0 0 0 0 0 0 0 1303399.2 1185607.7 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 1719277.8 986408 0 0 1235084.7 0 0 0 1158181.3 0 1158943.8 0 0 1537286.1 11015441.5 0 2144818.6 0 1232619 0 0 0 1575118.1 0 2286973.3 0 0 0 0 0 466.3891_25.4 - - - - - 466.3891 25.4 4 466.5847_56.8 0 8325488.9 2247954.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1534546 0 0 0 0 0 0 0 0 2470489.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8122974.7 13526378.7 0 2949535.6 0 1648143.9 0 0 2953491.1 2603658.5 1925173.5 2611757.9 3711084.3 6547900.6 2008848.4 4750821.3 0 1821329.6 0 6569805.5 2459222.8 0 0 1968682.4 0 0 1560223.7 1995505.7 1885296.1 2398213.1 0 1826998.9 3118703.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8295164.4 0 7414262.9 8458421.7 3052583.9 0 0 0 0 0 0 0 0 4115520.6 6018489.3 0 0 0 2484626.9 0 678616.9 0 0 0 1247074.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2814426 1361097.2 0 0 0 0 2575652.9 1770191.3 0 9445805.4 6215308.6 0 4842783 0 8257889.9 0 0 0 0 0 0 0 0 0 0 1791834.5 4612161.7 0 1313695.2 0 0 0 174738 2806368.8 2701025.9 4798802 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1835282.6 0 0 0 0 4575070 6287683.7 10161262.7 8515281.6 4004499.6 5603284.7 0 0 0 0 0 0 0 0 0 0 1946741.6 0 0 0 0 0 0 0 0 0 2135889.3 2646990.8 1527518.7 0 0 2790535.1 0 0 2087518.6 0 0 0 0 0 0 0 0 0 0 0 0 5914942 3179418.9 12110937.8 0 466.5847_56.8 C04739 UDP-N-acetyl-6-(alpha-D-galactose-1-phospho)-alpha-D-glucosamine;UDP-N-acetyl-6-(D-galactose-1-phospho)-D-glucosamine M+2ACN+2H Unique NA 466.5847 56.8 4 466.6383_56.6 2020132.2 8750001.2 6165058.9 6723696.7 3238755.9 3372905.4 3175438.9 2506260.4 3332609.1 2551569.2 3526219.5 3090736.3 2001762.1 2246942.7 3009319.5 1996821.8 2525366.5 4085650.1 3955156.6 3427823.1 2911147.3 3696719.7 2655152.1 3795727.4 3333681.7 6827982.9 7617090.7 5879303.9 3671394.8 5019694.6 4154185.2 4007816.8 4480751.1 1923352.3 4985496.8 2710787.6 2789305.3 3198720.8 3579990 2922433.7 1553937.7 2760263 3556161.4 3366045.3 1974658.5 4068206.8 2545410.3 3676086.6 6865062.3 5642790.3 8567945.5 0 6277487.8 6969511.9 2692396.6 1934547.8 3686005.4 2537826 1250189.7 2219936.3 2736634.8 5538793.1 4337594.4 3743214.3 2917120.8 4147181.4 4686980.4 2976932 5735083.3 3451063.9 4718368.1 7346230.4 4322027.6 2027260.7 6840325.4 0 0 2190527.4 3065199.3 4596601.2 4089361.3 2247885.1 3307600.1 3214469.5 1274805.7 3474342.5 2489893 3636976.4 4180971.2 4028424.1 5004015.8 1563566.4 5319107.2 4031115.3 3313822.2 3366083.4 3646038.2 0 6486289.3 8034539.7 7176476.5 5333674.2 5970870.4 3369410.6 3963788.2 2491765.9 3478144.6 3624574.9 3912458.2 3273935.9 4451398.6 3884498.9 1840296.5 4014070.4 4707862.7 3336601.9 3347134.5 2612417.9 4527971.2 2814506.5 2500503.8 5084110.1 3342776 6307684.1 4951298 3234350.7 11270424.6 3868954.8 2184585.6 3097397.6 2894769.8 2503683.1 4962483.9 4406880.3 2788727.3 2411094.2 2612131.6 0 2874014.6 2679351.2 2818540.9 2945527.5 3007433.4 3160834.5 4870807.1 0 7077244.1 7452128.7 4970035 8734690.4 10548885.6 5991079.5 3509339.1 2254147.6 4792914.2 2394010.4 3609094.3 2548950.5 3775825 2447527.2 3153290 3128682.7 2728541.2 3243805.8 4497000.8 2384502.6 2300763.4 3677322.6 3517227.4 2587510.9 2650975.1 2796739.7 2437735 6671824.9 4637493.1 2028324.3 4607988.3 4440658 3616334.6 4746053.8 5088083 2936859.3 2918415.6 2293012.9 2667891.8 3235668 4263372.6 3582984.7 4271757.3 2878943.3 2638216.1 3370885.6 1990458.5 4054468.9 3474910.2 3256067.8 6826894.9 0 6362388 7580811.3 5539967.9 0 4164573.6 0 4456344.5 1088414.7 5157975.9 3644926.4 3017504.4 3162307.3 5305440 3462936.4 5914337.1 6332221.8 5767637.8 2555132.8 4208182.7 2425286 3364767.3 3399433.4 4466600.7 4808722.5 5615289.9 4985514.8 2664378.7 2783576.7 2113116.7 4380887.4 2720161.2 4317668.7 1243471.2 4562337.6 2363606.3 1257577 0 1983962.3 1788121 4641921.6 2349645.5 5798995.4 2430226.9 4839045 1938759.7 0 5542373.4 0 1294082.4 466.6383_56.6 - - - - - 466.6383 56.6 4 466.7275_57.1 1332666 9678115 6567540.8 6264372.9 2285723.5 2448156.7 1956157.8 2018702.8 2442445 2535871.9 2008006.6 1613065.7 1601663.5 2082403.1 1747308.5 2035100 2095699.6 2384870 1945626.7 2482616.6 2455183.6 2695066.9 2861451.8 1769056.9 2524873.2 7072111.7 6772526.6 3987967.8 2494016.3 2829637 2140850.7 3095294 2584923.7 2372820.4 4469088.4 1574869.8 2326701.5 2342000.5 1995496 2180286 1232313.1 3178368.5 2333492.6 2319733.1 1518150.6 1555952.2 2227915.2 2874552.7 7437524.9 6932416.4 10366343.9 11917519.3 6014113.1 5685718.3 1567776 2087664.9 1911489.9 1976179.3 3081666 1550971 2135384.9 1411535.6 2161651.6 1514221.4 2002696.7 4998138.5 2230337.4 2048120.8 1969595.1 2030570.3 1660399.5 2438548.6 2143595.1 0 5973416.6 5689197 2504997.9 1633195.2 1961065.5 2178148.1 2319923.4 1838473.4 2819206.5 2239838.3 2305786.7 2191880.6 2067406.4 1804975.5 2188106 3680396.5 2114773.7 2330732.2 4230069.7 2774226.4 2337262.1 2079323 2455772.9 6262845.2 6383849.1 9681841.9 10850440.5 6387028.3 7381544.2 2139297.5 2297959.6 1667489.6 1910923 2272894.3 2279975.9 2031019 1879183.4 0 2197258.5 2230828.4 1956870.8 2175753.1 2041446.4 2120842.7 2207665.1 2538343.8 2218363.1 2031210.7 2267865.6 7336823.5 2041570.5 2204146.2 6825358.2 2177714.6 2656816.2 2285939.4 2616586.4 2508934.2 2539280.8 2494073.6 2555108.1 2089959.8 2182882.3 0 2415186.9 2265386.9 2202325.9 1938418.3 2444547.4 2248547.5 2100228.8 1649694.5 5211815.2 5701556.8 9925372.7 10963702.4 7719277.6 6880292.3 2884371.5 2087344.4 2662719.4 2612736.6 2638283.9 2248904.2 3321917 2382288.2 2724163 2703696.4 2578472 2270646.4 2506316.4 2866298.8 2661065.1 2169810.8 2327377.6 1955716 1887998.4 1763910.1 2094562.3 6075389 7037014.2 0 2119012.5 1661693.7 2137574 2664168 1958070.5 1600863 2185907.6 1886138.3 2317473.9 2437029.5 1934473.7 2729942 1865865 2628323.1 2552561.7 2178839.1 2036973.5 2376336.1 2420889.8 2292150.4 5097253.6 6224173.9 10724104.1 9703920.9 6246170.9 6565181.8 1707987.7 2149670.1 3032222.7 0 2614996.9 3409523.6 0 3012144.3 1991316.5 1949967.9 3205128.7 1961036.8 1971647.7 1925025.6 1856681.1 1543195.4 2065224.1 6865061.2 1819068.5 2197094.5 6398807.7 5487143.2 1708623.2 2158261.8 2338502.3 2024989.1 1867748 1958308.4 1896891 4045807 2092182.2 2133766.4 0 2324497.2 2143610.4 1708092.4 2220523.3 2298505.2 2170522.8 2804134.5 1973319.2 6263585 6866267.5 10339015.2 1994108.1 466.7275_57.1 - - - - - 466.7275 57.1 4 466.8345_59.1 0 4504219.8 1898036 4177667.8 0 1250421.3 2980453.5 1140034.8 1174090.2 0 3275370.8 128365.6 328269.1 1547544.8 132915.5 0 0 358814 282976.6 169234.4 358161 295338.9 1441249.4 945025.1 200316.7 3079993.1 442476 1182598.2 0 0 1062527.8 4429.7 977062.8 0 1898969.8 284784.9 454225.1 89915.7 285433 684477.5 2673685.4 1417686.6 1818843.5 1680474.6 5709487.2 688952.7 0 2492102.7 3034609.1 2254107.2 0 1215756.7 2987527.9 2124941.9 1174545.2 4553307.3 283725.9 673904.4 0 0 0 0 537405.5 0 404378.8 862271 2844419.4 227500.9 0 2043116.5 4051730.6 143059 328208.7 0 1894437.7 1755385.6 2169697.5 416812.7 801187.6 615753.4 1116835.6 0 0 280966.5 836584.2 251848.4 860114.1 0 2150248.4 698068.6 383364.9 0 1263658 0 190006.7 5039343.8 1529979.5 160423.4 952385.6 0 0 2281944.6 1805366.9 935176.7 1106411.9 1090460.6 1244403.2 1103756.3 1180069.8 9299752.6 831268.8 955515.2 1981126.5 1254746.8 1910186.4 1110692.1 906923.6 5393005.6 807446.7 792275.9 739685.9 592271.7 595542.1 1625624.7 0 1387282.7 0 1315459.3 918639.6 800025.7 821927.1 989501.8 867706 720416.1 1201637.5 734197.5 799868.7 0 587469.8 699252.4 1416111 651717.2 849001.6 615920.8 735554 0 1903179.9 1962042 0 5795654.1 3240136.6 2999590.2 2059243.9 2100771.2 73064.7 1516580.5 859972.4 845044.2 909834.4 115067.7 898051.3 2333595.4 111813.2 1262838.6 26883.9 212207 493201.8 535300.4 2944874.1 1887207.1 587194 1904681.2 695404.2 4347335.1 2285290.4 0 5366.8 653567.9 1054201.3 745043 362424.7 559377.4 937434.8 0 1088857.4 0 571577.6 772518.2 376259.6 499662.9 624078.9 494195.5 565865.9 1843184.9 640236.8 834373.2 2338755.5 2581880.5 44134.1 0 2868156.6 1044836.7 0 2919685.5 214420.5 0 0 2350482.6 235125.9 1340536.1 480952.9 559726.2 642704.8 161295.4 1062260.5 680983.2 67304.5 0 2149367.7 2872830.8 3256523.2 449530.2 1700344.8 2633665.6 1686302.1 458213.3 6759134.5 418004.1 411168.2 345667.9 0 1108466.7 440244.5 732060 0 324940 543878.7 321851.1 1706970.3 1710856.9 648996.6 2576905.1 382852.3 1559120.2 1350344.9 2723816.6 0 466.8345_59.1 C16860 256-Tribromo-1-methylgramine M+2Na-H Unique NA 466.8345 59.1 4 466.8844_18.3 0 308431.9 0 0 304466.7 319946.4 327803.1 338773.8 303843.6 326640.2 351719.6 327716.4 316009.9 309508 0 285533.2 363075.7 368994.5 357526.3 317430.4 347300.6 338482.9 364164.8 331084.4 381876.6 2893913.8 4473787.6 341888.8 1197179.8 349118.2 323747.9 343306 0 389927.2 384014.4 380287.2 272343.8 430807.5 1132671.8 407387.7 354727.1 468248.7 444417.2 381005.8 479516.1 471695.3 493406.7 508140.5 1181844.5 1632553.8 341955 155823.2 2189359 1411922.4 152024.6 205814.1 196453.8 327913.2 352533.2 219999.3 353780.5 333603.4 456697.8 279635.5 276461.6 220986.1 2403849.3 325851.1 339434.3 307391.2 82300.8 2477739.2 358710 288339.9 137872.2 3447501.5 244393.6 340876.2 279056 339566.5 205790.1 345438.8 308413.9 668690.1 354000.4 397661.7 341066.2 388839.5 364765.9 538323.2 382122.6 167588.1 852562.8 374208 242436.9 339484.3 337258.1 1557320.5 2003729.2 94265.7 1658020.8 2335260 2247192.3 696306.3 217227.6 252964.2 206801.2 146032.9 407418.1 207773.4 252520.1 173005.6 262284.4 242839.7 248376.5 413951.4 389744.6 430557.3 559585.6 342475.3 508487.7 426039.6 387506.7 0 3290961.5 419465 652728.7 535829 476545.4 463942.4 352283.1 436246.4 406792.4 904721 227971.2 370049.9 438736.9 277265.4 824887.1 493327.9 455532.7 302811.3 484273.7 403256.8 847024.3 395352.5 1061602.6 1331950.4 0 931400.6 1270452.4 1722100.6 242492.7 1124091 199509 800142.2 272086.3 245000.7 201528.1 311947.2 331017.3 235186 355657.1 280756.8 311200 164183 356014 269541.2 698912.6 361796 359699.3 278499 383228 1323905.2 3752213.7 314291.5 364806.6 395421.2 682089 329018.8 284020.9 321045.9 284108.2 2425645 261329.8 307920.1 250188.9 593924.2 995588.6 244095.6 497677.6 603993.8 275450.5 252059 170757.1 605998.5 2940652.3 148272.1 55762.3 144617.2 2539098.3 1527599.7 205990.2 264537.1 284453.6 222751.9 271229.4 3141415.4 285506.9 278679.6 263315.5 407134.7 264858.1 1473412.5 294616.8 225064.1 612635.6 293746.7 285599.6 313688.6 265928.1 275784.6 417851.4 1609241.9 240584.3 132244 238083.9 237848.7 227382.4 1567881.7 294549.8 750553.6 261620.7 265626.8 598049.9 328862.8 279618.3 2408258.8 180209.5 317020.5 160571.3 282962.7 306474.4 2262520.1 888816.6 191258.9 1871258.1 466.8844_18.3 - - - - - 466.8844 18.3 4 466.938_46.2 0 0 0 0 0 0 0 0 0 4838001.2 0 0 0 1092676.7 0 0 1280080.9 4593864.2 0 4113362.8 0 6816285.3 0 0 0 0 0 0 10610899.7 0 0 0 509047.2 777617.8 960251.9 3205901.5 0 3723625.6 0 0 0 0 2814190.2 2240004.9 5841512.3 7818009.7 1970257.3 3495346.8 1865941.7 0 0 0 6781180.9 0 0 278996.4 0 0 1686241.2 0 9042749.3 5523316 0 2131242.2 2473388.7 0 0 0 4613081.6 10095330.3 0 3810789 611260.6 2592263 0 0 2387061 6339268.2 2117574.9 6042770.4 0 2448182.2 4651973.4 2204410.8 4691084.3 0 4656561.1 2532061.7 938652.5 1317974.4 0 0 0 4695708 0 3944391 3248892.7 0 0 0 0 0 0 8888086.3 4541877.1 3683824.9 0 2078016.9 567990.9 8044510.7 6134341.7 444195.2 1522825.3 3620509.9 0 4054524.3 1363392.2 1739797.6 4280573.4 2226908.4 915293.2 1760179.6 2557052.9 0 4219809 4089040.4 1127468.3 6108739.1 7744417.6 517177.7 2682570 10896917.3 4251792.3 6441275.9 4547111.7 7235367.2 3191691.1 0 2226393.7 2947704.8 0 322444.3 777172.7 1771907.8 5936430.5 5560409.2 0 0 0 0 7570235 4686966.6 0 0 0 0 6311709.4 0 0 2201549.7 1478436.7 0 0 4328127.8 0 1755372.9 2980833.2 2254511.5 0 0 2963416.4 0 0 0 0 0 3717829 0 3478927.3 1950253.2 10676040.2 10781618.6 4317229.5 0 3177653.3 4184795.7 740920.2 0 3749074.8 0 0 4743611.9 8451561.2 2789185.5 0 1878456.5 546597 506652.9 0 0 0 7874058.1 0 0 4386232.7 1815116.7 0 5478456.7 3491991.5 0 3921665.6 5118793.7 853324.6 6571553 0 1989011.9 0 4549751.8 957752.2 0 0 3568444.8 0 0 507353.4 0 5451438.5 2140124.6 2777426.9 3185653.5 3977635.4 0 4014513.7 2858785.4 0 2837270.6 2135407.6 8100055.3 412585.3 2564394.7 0 4593652.8 14061892.7 2429371.2 384150.9 0 3360980.2 466.938_46.2 - - - - - 466.938 46.2 4 467.0113_153.6 0 10533184.9 6639250.6 7132463.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6126330.5 6062279.3 0 0 0 0 0 0 0 3180765.3 0 0 0 0 0 0 0 0 0 0 0 0 0 3383026.2 3947684.6 8162122.6 16866405.9 12580891.9 13400484 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15162722.5 9165959.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4212431.4 2697056.7 0 1592942.4 2932885.2 2877703.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5972254 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19223125 10669818.7 16002768.7 6261776.4 11443593.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22660107.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10353171.1 1281215.7 4679091.1 5098769.3 3219151.2 3933448.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18613904.1 8972489.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3513885.3 2103193.6 2955428.9 0 467.0113_153.6 - - - - - 467.0113 153.6 4 467.0162_58.8 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 615029.6 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 883491.7 977340.5 0 0 2650065.2 0 0 762103.4 0 1426120.8 2936690.9 0 0 0 2148225.2 1292374.3 0 0 1665455.5 0 0 0 0 3080473 1350521.5 0 0 1903069.8 0 1122559 1845665.7 0 4973334.8 972856.9 0 0 0 0 0 2994254.7 0 1311207.6 1470016.2 0 0 0 0 0 0 1596662.1 1341028.8 1782934.5 0 1731381.5 191330.7 2355946.8 552152.9 1096720.4 943140.6 2683260.4 1314232.4 1326748.6 1667770 1199268.8 215058.3 0 3190459.6 1787596.5 1118694.9 0 0 1925442.6 0 2413930.9 882480.3 1081393.7 317051.1 1012973.9 4200819 2413437.1 1049402.2 1163303.6 2609610.5 0 468950.5 3899810.8 0 535680.2 3012048.5 1107666.3 2041532.2 1122947.4 0 0 0 0 0 0 1765011.9 1385912 0 2814855.3 1942807.1 977570.8 0 0 2888649.8 1305389 622956.3 0 0 0 0 0 679088 0 1641658.6 773523.6 1020305.9 0 0 0 471853.2 0 2834890.6 2775544.3 2025740.1 635935.9 951300.9 0 994259.4 0 441626.2 0 3341083.8 0 0 745869.3 3036256.4 1708896.7 3760820.5 2258423.2 766612.4 1477304.4 0 0 136910.6 311340.4 757299.1 1511165.3 1529618.3 1187933.1 0 2430534.6 1829188.3 1615170.5 6157752.5 1923235 0 2481680.1 990378.6 2187606.9 842097.9 1176309.3 2163602 0 0 2746906.4 0 0 1862487.5 1771624.6 1782605.4 1437984.1 1282590.6 1244505.6 1980584.9 0 1417793.2 1618367.8 0 920771.7 882813.8 1244596.7 335344.2 874589.4 0 986125.6 1137076.8 0 123645.9 0 0 467.0162_58.8 - - - - - 467.0162 58.8 4 467.5066_284.6 0 0 0 0 0 3213502.7 1728839.1 494108.9 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 1535912.7 1759266 1052048.8 435098 910735.7 0 0 0 0 3107652.3 667009.1 1241818.3 0 0 0 0 0 0 515739.1 1999610.8 2231179.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416882.1 271668.5 0 1213481.2 0 229926.2 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 2345806.9 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 806695.9 1393497.1 0 0 0 0 993748.5 0 0 0 0 0 0 0 0 0 0 236235.2 0 0 0 474519.1 0 0 0 0 0 0 1187076.7 3859554 153474.4 1972715.1 961786.5 1292905.5 1477460.6 1399015.7 2733433.7 653319.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3550068.7 0 0 0 0 0 0 0 0 0 0 0 1121189.5 951157.8 1001080 0 0 4040479 984836.2 0 0 0 0 0 0 0 0 0 0 846648.1 0 0 0 0 0 0 0 0 467.5066_284.6 - - - - - 467.5066 284.6 4 467.9628_61.9 0 0 0 0 1216222.2 1936159.6 2067682.1 0 1576862.6 2187369.6 1313254.6 0 754540.3 3416338.6 621339.4 1605795.4 0 2506125.7 1329034.8 1189367.8 0 479578.8 2153075.7 1034388.4 1034628.1 0 0 1830306 4428971 2247541.3 0 1608450.6 835802.2 3293253.4 2952488.7 807894.7 0 669634.6 1330467.3 0 0 1424490.4 421255.4 0 0 1332718 0 0 0 0 0 0 0 0 1283500.6 1070239.9 1057914.3 0 2206452.3 2257481.5 0 1324735.5 1987699.8 0 2479926.4 1668179.6 1392193.7 0 0 0 0 0 0 0 0 0 0 0 0 1855356.1 0 3815790.9 0 624523.5 2867431.8 689176.6 790432.7 0 65016.8 0 1405293.1 0 0 1804491 0 0 3652345.8 0 0 0 0 0 0 1136896.4 1964653.8 1628013.5 0 0 0 2355867.9 0 2172296.6 1158985.2 0 0 916596.1 0 0 1242255.2 0 1769298 0 1322656 0 0 1980259.2 0 1160729.4 1549433.6 2259655 1270067 0 1042254.7 928133.4 6006131.7 0 1391286.9 0 1257687.5 0 0 1330695.9 0 0 0 1221873.6 0 0 0 0 0 0 0 1423132.3 0 3036633.9 0 0 0 484349 0 1240182.7 0 0 793974.5 1441096.4 0 2219359.7 1188031.1 4876076 0 0 0 0 0 0 0 1888255.7 1660859.9 1798284.2 0 0 1094136 0 1117952.7 0 891059.7 0 0 0 0 0 0 899606 0 2049487.5 0 0 0 0 0 0 1005664.3 2380199.1 1336927.1 1626967.3 3109432.5 1169623.7 1100073.5 0 0 1250780.3 411249.3 1013791.6 0 0 0 0 0 0 1039849.8 1818809.9 0 0 0 1012494.9 0 0 835480.8 1902821 1070382.5 0 0 0 0 0 2454848.4 2414867.1 0 0 0 0 0 0 0 0 0 467.9628_61.9 C10985 Deltamethrin;Decamethrin M+H-2H2O Unique InChIKey=OWZREIFADZCYQD-NSHGMRRFSA-N 467.9628 61.9 4 468.0269_68.7 969300.9 0 0 617763.1 7352996.6 4205609.6 1434225.9 0 0 527227.9 0 560384.3 3973429 522157.6 4197106.4 2748070.8 523035.1 0 0 572363.9 575338.8 631676.7 603841.4 494957.6 1651970.5 0 0 368966.1 684809.2 645358.8 1553238.6 690611.1 0 2062302.5 816852.5 525129.3 0 562920.8 0 536147.8 760859.5 486882.4 809890.6 935098 863794.1 829245.7 958304 1044748.3 423811.8 0 587194.7 0 0 0 434014.6 2901520.1 2806361.8 868015.7 860525.3 6626486 502643.5 1653981.8 894356.7 0 344101.6 751521.8 592310 0 0 0 0 700458.1 630951.6 2710096.2 0 0 3343448.4 925320.1 0 1895734.9 0 0 0 0 576033.5 1686575.8 560037.6 0 679414.9 370432.7 519070.1 385650.2 420671.3 549076.9 669381.3 351212.7 357903 0 0 0 0 0 0 264277.9 983435.6 789851.3 0 1927115.9 1131073.6 0 912758 588034.9 608412 1345927.1 1900265.2 1644140.1 8302612.6 0 452153.4 2054617.4 574340 788985.6 757987.6 0 985686.9 552012.9 0 2046201.8 356093.1 583337.8 652300.7 0 855053.2 738616.2 881502.6 0 664366.9 0 672916 1362837.6 844947.5 606613.7 933859.6 845478.1 1192531.2 0 0 0 0 0 0 0 0 0 1744311.9 0 4384175.6 504861.2 673364.4 774453.5 565129.5 858758.2 0 7142725.7 1075134.1 932874.1 943326.5 963563.1 0 840506 892335.3 895816.6 0 0 0 2356328 0 500331.7 488490.2 924302.9 659177.8 612031.9 637064.1 0 735207.7 663728.8 0 530674.3 0 726156.9 614318.8 1045908.2 495917 0 718403.2 722626.9 0 0 0 0 0 0 568848.8 614910.5 0 582604.7 701478.2 0 749337.2 6483714.9 0 1388294.9 0 691372.7 888738.1 0 993203.2 0 696623.7 774881 0 758791.5 0 0 0 872656.8 0 0 703225.6 5470181.4 558359.6 532835.5 610872.7 961961.4 0 636878.2 0 0 0 790992.6 1665404.1 1432085.9 0 0 0 0 608035.4 468.0269_68.7 C06896;C08101;C13104 Cephapirin;Cephapirin sodium;Cefapirin sodium;Sodium cefapirin;Aluminoparaaminosalicylate calcium;Alumino-p-aminosalicylic acid calcium salt M+2Na-H;M+Na;M+ACN+Na Multiple InChIKey=UQLLWWBDSUHNEB-CZUORRHYSA-N;NA;NA 468.0269 68.7 4;4;4 468.0697_45.9 889452.7 0 0 0 2110111.1 0 5880138.9 2575343.2 5249512.7 1492223.9 1718248.5 2383884.1 1958971 0 3072081.7 2177353.5 1655951.2 2183584.1 551244.9 1929072.5 8052999.1 1266662.7 830622.9 7256753.1 1691800.4 0 0 692988.9 0 1493218.7 1959709.5 1953259.4 0 483724.8 528676.7 0 0 2939785.5 1263571.6 1687526.9 2850943.5 1037227 2130566.4 2140784.1 4665653.5 11045128.5 5482465.2 9969550.6 2265831.9 2570441.5 0 0 0 0 4395815.4 1880955.1 2244938.3 2465449 1602795 7953973.3 2578459.5 780473.3 1583674.3 4847115.7 0 1837536.9 1156431 1231996.8 0 3927913.3 2359050.8 1918549.6 3036813.3 4978683.7 0 0 2385771.2 5250919.9 1425996.5 1783850.8 0 442190.4 0 0 0 847765.4 0 0 330683.1 6111611.9 1907185.3 913120.8 6617104.5 704608.2 1307944.4 8487359.6 2710966.6 0 0 0 0 0 0 1518296.9 3695175.5 858234.3 3035947.3 3791274.8 1839043.2 0 1716237.3 0 2039601.8 4624935.6 3257633.5 0 2171100.5 6979904.3 904014.6 1261830.9 1054690.5 6971445.8 980802.8 0 912042.2 1147841.5 0 1452612.9 5294381.9 845811 1345754.5 686922.3 4316270.8 12963589.1 1271722.1 0 0 0 990226.9 1304545.2 0 3814721.4 0 4322552.3 0 0 0 0 0 0 0 0 0 351118.4 0 5139207.5 1609242.9 1218987.2 3886257.8 0 0 0 1087701.2 2023074.5 0 0 3478432.3 0 6449516.3 1319738.1 3589086.6 3715109.6 0 0 0 781723.1 759748.7 0 0 327689 2118564.6 3359835.3 1791435.6 2626748.2 9706940.8 2051216.6 0 1559414.3 0 974953.4 0 746001.6 4819341.3 0 7275142.1 159223.5 0 0 0 0 0 0 1742244.7 0 1483972.5 1111298.8 1932447.6 0 0 0 1413774.9 1765232.1 2730675.7 0 0 3758044.6 0 0 5085668.3 2464512.2 0 1170701.4 0 0 1638800.3 0 1902299.3 1495690.7 2063835.2 3590001.8 11133430.4 0 0 1416011.5 0 0 0 1189368.4 0 2040415.4 10807167.6 0 2217355.8 1656144.1 0 0 0 468.0697_45.9 C11336;C17388;C17477 Mersalyl acid;L-Galacturonic acid calcium salt;D-Galacturonic acid calcium salt M+H-H2O;M+ACN+H;M+ACN+H Multiple NA;NA;NA 468.0697 45.9 4;4;4 468.3086_42.3 102480739.4 97247472.4 106215505.4 110662675.6 100841598.5 89978806.4 96722804 116583505 60866698.7 39328653.1 84331382.2 121726507.6 95374785.1 116028362.8 78143026.6 120108943.8 83439701.4 131791204.9 75796394 137961459.1 48851673.9 86254008.4 127598000.2 112257924.8 181074513.5 117046169.7 114277093.4 54767592.6 78922009.8 154991021.3 92283585.4 160303996.8 89489789.1 39206138.8 170724435.3 79665969.6 69188660.5 129819661.9 88390570.1 135159960.2 67516530.6 149901477.1 86503360 128802719.6 31860865.6 75727880.5 90873201.7 85592496.1 106044584.5 95937099.2 115716147.9 86387169.3 100549780.3 97044443.1 110193911.3 229263844.4 58691405.7 62529880.5 95080746.5 81799033.8 140728896.4 113130325.2 214994537.9 106003670.4 134987962 88693535.2 108458674.2 79444337.9 89548378.9 60719467.6 112990332 99202861.2 62132332.6 55620509.3 100515310.5 108059457.9 86845255.1 65698184.9 103818333.2 83881265.6 83049961.2 68776309.9 96333114.8 79465828.5 86793762.2 115289293.9 84755185.5 92058834.5 96092237.6 72574964.1 159656009.4 85874105.6 129492706 55402054.1 96744250.6 114930191.4 127143926.3 100260197.9 106770947.7 106446569 97711385.6 103903986.6 108191288.8 82314465.6 56565674 66602430.5 160094352.1 95365894.3 94131622.6 74183058.3 97536300.1 102048637.4 96409820.5 45242622 81925221.4 50406758.5 106284663.5 94336559.8 76988311.7 70568904.6 110917048.9 110808337.5 97877449.5 110070454.9 66605811.2 188489316.7 76671923.8 80270657.5 92528777 91687471.9 122554444.9 84587000.3 127293710.3 142580711.4 122808506.8 83544186.1 141015017.1 31284810.6 69495893.4 140593140.5 150427283.3 64840128.5 103795801.4 130749133.5 130663383.7 182855554.9 91242333.9 102403970.2 98765699 110261928.1 107055726.4 107923891.1 86533939.5 60729996.2 66629192 87156574.8 131084043.5 104470387.3 93592175 157207325.7 80346009.5 157978843.2 132908195.4 83434650.1 84334359 71140178.5 69836951.9 141063945.7 95728962.3 88717737.5 82945925 58320090.5 72457912.4 104608716.2 107025058.9 54384791.9 129222701.7 149884131.1 62998080.1 158013722 90447071.7 73974152.8 149002745.1 48541419 113436870 162011218.1 105223146.9 40636328.3 32600116.4 95298943.7 111369128.8 122691088.2 128788012.9 116631012.5 99515070.5 173013900.7 104299828.3 70007305.9 111997044 77852397.4 108561274.1 102807927.7 82748957.8 121291803 64096343.7 80618102.2 98407134.4 91938744.7 91749694.3 75248102.2 115244074.4 122603721.2 75834916.1 117843248.8 166135997.6 58430059.9 95302195.4 36584457 105398671.7 83952342.1 69539191.4 93694819.1 102118515.7 106677515.1 82439110.4 112384555.2 84868630.2 176086092.2 166582104.1 65894977 43539852.9 67154718.5 125452059.5 170242180.5 130934677.4 62177919.2 67622733.9 121469247.9 94849099.4 97743679.5 170800167.3 163326445.6 80361911.7 109423906 103536543.2 114851178.3 115437752.5 468.3086_42.3 C08007 Buprenorphine M+H Unique InChIKey=RMRJXGBAOAMLHD-IHFGGWKQSA-N 468.3086 42.3 3 468.3517_39.8 56591374.9 16283428.4 89727104.8 77653411.6 0 0 0 115123277.4 11601125.4 0 0 0 0 0 0 137148062.4 0 0 0 148393464.1 0 30194253 0 0 0 57229394 0 43453024.8 0 0 0 170597792.2 0 0 0 0 0 132411707.4 80957593.7 0 14889161.2 0 0 0 0 0 107821393.1 0 13880847.5 68164154 144065544.7 67079925.3 60895514.6 23649049.8 83239982.5 232427452.1 19779531.1 0 0 0 0 0 123613998 0 98268403.7 0 0 0 0 0 0 0 0 17445632.2 64170813.1 0 93705858.1 26987431.1 0 0 0 0 0 87544180.9 0 19337071.4 0 79044006.5 0 0 176848988.5 0 146915007.6 36529358.7 0 81428451.4 0 95938692.1 0 54014250.6 52481474.6 0 0 85090127.5 45387892.1 32772075.5 150751337.3 3924467.6 0 0 0 121047186.7 0 0 0 0 0 72879200.7 0 0 0 0 0 0 0 94956384.1 0 89468988.8 0 0 135023828.4 12009647.2 0 116679731 1698970.1 0 162210196.9 0 74504412.8 0 146919318.7 0 0 126489234.5 144579986.9 0 0 9010161.6 58030776.6 98270291.6 97923013.6 0 62834065.3 0 1312203.5 48614325.3 131115165.9 85676367.1 113362350.8 0 0 157112714.6 0 0 0 0 0 0 7947344.7 114393889 75085590.3 26898026.8 71818348.7 0 0 0 139083724.6 173858210.6 0 161546155.8 0 0 152558174.3 0 50290925.3 134764542.2 69119178.2 26067648.8 27775750 5737001.2 123204426.3 115917418.5 61013367.1 73385915.9 0 169800109.4 53887481.9 1399709.1 79318280.8 49992530.2 0 0 90288356.9 122706004.5 55026575.7 97225033.9 37022151.4 95871449 52191382.9 39201624.6 136793374.2 136582803.3 76698459.7 147417703.9 185628736.2 28133362.6 54253806.4 6078163.4 0 0 70447857.4 0 0 0 45814977.1 116014695.1 79613340.7 0 0 0 23070325.5 0 84249138.1 0 0 0 43953274 128563215.9 0 0 194992087.7 0 77155229.4 0 0 0 0 468.3517_39.8 - - - - - 468.3517 39.8 4 468.3894_32.7 0 24558895.3 0 0 61197572 0 0 0 4612370.2 16842793.6 0 51184406.4 79758707 94099299 67691125.6 0 72912072.8 114687373.8 42638376.2 0 31181083.1 2929965.5 0 0 41410701.6 0 0 0 67174789.2 0 35582717.4 0 73297424.4 26801995.8 63317259.6 0 39005087.5 0 25145076.7 73614297.4 11899183.8 61458253.3 60331317.4 120995056.3 34138141.9 35886071.5 0 109555816.6 0 0 0 0 0 0 0 0 14281033.2 44421117.9 76352059.9 0 127961356.7 0 108575927.7 105292750.5 0 0 0 61646491.2 73786593.7 36804963.8 0 0 21692712.9 10558512 0 0 0 8083382.5 0 0 68847338.8 0 28675157.1 0 53115102.9 1854618 0 0 43570792.6 0 0 66421672.6 0 16992905.9 81114543.8 0 0 0 0 0 0 0 0 0 0 5607775.1 0 33693651.3 0 67826006.6 49501699.5 0 31090318.8 51572627.2 0 36600281.4 108891511.3 0 0 0 0 0 53134237 0 2564250.8 665131.7 45760078.9 0 0 0 0 8199353.6 85948765.1 0 44112245.9 54561679.2 0 0 0 0 0 69684676.8 129832223.4 0 0 0 0 0 0 0 0 0 0 69999485.6 0 60199903.3 0 0 0 5270857.3 97821264.4 0 25473004.1 0 44387227.1 5043785.5 0 0 11369164.9 0 0 22788431.9 0 0 0 0 0 0 5000184.2 0 7876623.9 85680785.8 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 43326271 0 42229340.7 0 7776760.3 0 4578752.5 0 0 0 0 0 0 0 0 0 0 0 468.3894_32.7 - - - - - 468.3894 32.7 4 468.5812_55.5 3621828 22084199.9 7384044.4 9536932.6 2269863.1 5169011.8 4686462.4 3109820.4 2402942.6 0 2032853.2 5072832.9 0 2231675.2 895029.4 0 1649151.5 4851335.6 3926931.7 3547818.6 4738190.6 3821179.7 1362906 4493056.9 4612744.1 6340215 8432144.5 0 2857596.1 6684695.5 0 2311591.5 3859738.6 1805400.6 6315438.2 0 936772.4 2258556.5 3351463.7 2083326.3 1641650.3 0 1516864.7 2573230.4 2086525.3 2467103.5 9934479.6 3933929.1 6578782.8 10042448.3 18711387.3 23053215 10217713.6 7701957.3 2907356.2 1373537.5 4386361.6 1743129.2 749804.6 2017919.2 3850206.6 4256558.5 3255771.2 8952963.5 4917528 8772610.6 2435659.8 3866872.6 2959165.8 5356986.1 2664046.2 886979.1 2189510.3 2718522.2 7966962.4 10927580.5 5276632.5 1985465.6 0 2395270.6 3570693.8 3677210.1 7299508.6 4684235.3 4478117.3 1955016.5 3078032.1 3095805.3 2757371.2 802916.9 2874410.2 5463926.4 3545117.7 150086.4 4892560.5 2383439.2 1876224.5 9199489 8773885.3 14574579.9 21275488.1 7908871.3 8255991.1 5159436 4965013.5 3166498.7 2692107.9 2488923.6 4630728.2 2560885.6 1792006.3 3935916.6 3115916.6 1571128.1 2026140.6 0 1850314.3 2652318.5 1809488.9 1418642 11906571.1 2276576.6 2135359.4 6800912.5 2597356.3 3490835.1 9208442 3194095.2 3199794.9 3392180.7 2727514.3 0 4352982 4797068.7 2951849.1 2462407.1 0 0 3871132.9 3605412.2 2385739.8 3597509.9 2732307.9 1904423.2 3115525.4 7013154.9 7980023 6991017.9 20492874.3 14643961 3933082.2 11351629.8 0 2781747.3 4473538.9 2612458.2 3295464.3 1969772.9 0 2398255.9 2755952 2552299.4 1420285.2 2180536.6 2372564.6 7371794.6 0 2374978.8 3285522 1975530.9 4740017.6 0 0 8216213 10140469.8 0 1926474 3112379.3 2534834.5 3491645.8 2563168.2 0 0 1003184 3591148.8 3084088.9 0 0 8190087.4 0 0 2883515.4 0 0 0 0 6756863.7 7818597.4 21805935.3 17535693.6 8363664.8 8331351.1 4617640.8 0 5175440.2 2289348.1 1872595.8 2405963.8 2166028.7 0 3201799.8 4326556.2 5418497.6 3705401.9 3475009.8 1895200.7 2168820.2 0 1811721.9 3426490.1 0 3511602.2 9304386.2 9571092.6 2341134.3 1250183.7 4187614.5 1836403.7 0 2191637 4611725 0 2689250.8 1732690 0 0 2293629.1 2262587.3 2333905.1 0 2960031.1 0 0 6481137 9116256.9 21308852.9 4841392.5 468.5812_55.5 - - - - - 468.5812 55.5 4 468.7249_57 0 7196796.4 3934594 4046278.8 1436765.4 1621815.7 800799.7 4334053.8 1314932.9 1540741.8 0 825544.7 3245352.4 888922.9 0 1510816.3 1406414.1 1629388.4 1861300.4 1295018.2 1311696.8 1474779.9 2007896.8 0 1922319.9 3924741.3 4629217.4 2674249.5 2097808.8 1967132.9 0 1630067.1 1266669.3 1426945.6 1948107.8 0 1766413.5 0 1874438.1 1247557.2 3644090.2 1486895.6 1607781.5 0 798135.3 956889.9 1426182.4 1411819.8 4750595.5 4132364 5907147.4 6259924.9 3322003.9 3677276.6 0 1546142.4 1529469.2 0 814642.5 0 1265834.9 0 727117 0 0 0 1695456.2 1150748.5 0 0 0 1789670.3 0 0 4015612.7 3568486.4 0 3424543.7 1338472.1 1084680.9 944887.1 1957635.5 0 1169829.3 1304513.2 1308725.1 1408898.4 1032260.9 1400897.8 2435070.5 1273325.7 1484333.4 2634440.1 1627295.6 0 0 1806708.4 4212677.2 4226920.3 6412718.6 6862350.1 3760060 4560492.3 0 1308008.7 0 0 3384888.2 1844647.8 0 1171741.7 1058944.5 726685.5 1557223.7 1419987.3 1461331.1 0 1963023 4191711.1 1623477.1 1409081 472258.5 1509766.2 4443476.3 1120426.3 1479218.3 3915091.3 1310727.4 0 0 4422071.3 1606124 1431158.2 0 1518625.1 1450446.8 1805662.1 0 1130484.6 825613.5 0 0 844986.4 1566280.2 0 4049283.6 3119321.8 3245340.2 4704251.9 7592452.4 5611844.3 4332907.2 1928614.6 1695642.2 0 1669663.7 1487004.7 3699356.5 2341076.4 1700219.8 1848502.7 1635191.6 2060407 1564104.5 1755613.8 2486009.8 1938972 1554047 1297366.9 1391326.6 0 1885024.8 1169979.1 3769212.5 4229755.1 962673.9 1161980.4 1174595.8 1882110 0 0 0 1238478.6 1054399.4 0 1693706.3 1739603 1759284 3761281.3 1639566.6 1520083.6 923216 1689181.9 1280165.9 1661774.2 1586319 3205812.5 3775411.4 6797058.8 5724190 3529304.7 3934673.1 0 1451652.5 441364.5 6572959.9 1697146 0 0 2504931.8 0 939688.7 2352062.1 510298.1 0 0 1036734.7 2203731.8 2873643 0 0 0 3428890 3244844.7 1456318.9 0 4900906.5 2656730.7 1152039.3 1421597.5 0 2459419.6 0 1201933.8 0 1306079.5 1537043.5 995271 1433812.1 1855413.3 1021815.6 1353429.1 0 3368568.1 3907303.8 4903007.2 0 468.7249_57 - - - - - 468.7249 57 4 468.8139_56.3 4978262.2 3424913.5 1476253.2 2190542.9 2720316.7 3649910.4 2803871.8 1793487.5 2905641.9 3277955.4 5695338.1 1783869.2 3670771 3853349.6 3391360.9 3350721.7 2778997.7 4219869 1978568.8 2814533.6 5734468.3 3567973.1 4311140.3 5245621.3 2675784.5 648652.7 1653599.4 1483215.9 3562473.7 3999404.7 3586924.5 2692558.3 5417047.6 3635210.6 5461428.7 2778147.1 2887081.8 2442918.9 1678148.3 3703281 4549376.6 4236627 3895188.2 2867391.6 3594309.5 4426723.2 3306080.4 3928620.8 2423388.3 1582260.3 2933152.6 2458052.9 1707955.8 1042239.5 3634269.9 2959838.3 4592592.4 3405744.9 2958972.4 4115191.5 5933629 2875594.1 5056563.8 2185199.9 4021326.8 2646039.8 3680150.4 4227824.7 3269537.9 4788364.7 4899976.1 2258427.5 4135185.2 2609167.5 1566790.1 0 2904082.1 5313763.5 3004333.2 3531505.6 2268502.9 2995763 2481388.8 4230582.5 2709098.9 2190202.9 4014473 3359154.2 4184641.6 2043707.2 3382096.2 3793996.3 1198745.2 4501089 3897109 2192086.3 4383261.9 774005.4 1634874.7 3165715.1 2792752.9 0 528895.1 3022918.9 2397444.6 2207286.5 1904888.8 4270092.3 4071038.6 3081994.9 1895215.6 3412742.4 2650532.1 3781503.2 5186595 3675315 2283282.7 3188250.6 3525573.7 3099770.2 3696610.6 3812692 3173534 778051.5 3591244.2 2801301.9 5337314.3 4225260.6 2720876.4 3651151.2 4160815.1 3602587.2 2843177.7 3369444.7 4770095.1 3656196.2 2715877.5 0 3955491 3324251.2 3801786.9 4059828.8 2132836.1 1331134.2 5027160 5586320.8 0 1000950.5 2898249 3132789.2 1214270.4 294046.5 2819702.5 4793002.4 2066112.4 3311770.1 4629728.9 3154030.8 3919327.7 2756800.7 2010272.2 4569712 3496824.8 4187357.8 1647651 1950677.6 4808791.3 5069790.9 3575267.3 4469074.3 2576313.3 3614202.9 3762414.9 0 1953897.1 2322130.6 2326902.6 2042755.3 4072124.5 3629198.1 4675912.1 5502918.9 4466968.3 3629301.5 3024072.1 3220978.6 3510357.6 1798825.1 3873331.9 4328964 3325724.2 2566347.4 3328785.9 1235702.5 4793460.7 3330621.1 0 0 3901624.1 2876014.6 1394462.5 2150349.9 5826432.7 3739672.3 4253645.6 3581444.5 3727060.3 4056097.5 3583303.6 2961033.9 3885972.8 3804870.3 2375211.3 2880196 2252770.5 3909269.2 3792824.8 3799550 3660653.8 3147240.3 3964451.4 3807194.2 0 443068.7 4421103.6 3115706.3 6195531.3 3504396.2 2924284.7 3683324.4 3109350.5 1408554.1 3148153.9 2756630.5 0 3051276.4 4439723.6 4341325.9 1980838.8 3865909.2 1460797.3 5212084.7 3412038 1635288.7 748188.3 3251586.3 3370051 468.8139_56.3 - - - - - 468.8139 56.3 4 468.8322_57.9 0 2019014 4398566.4 3064916.1 0 0 1758906.1 2714416 1983201.7 0 1999802.1 3421902.5 0 0 1981012.9 0 0 0 0 0 3876337.1 0 0 4349139.5 2629077.9 5297939.5 3590142.7 5561273.4 0 0 0 2749117.2 5602103.6 0 1297714.2 1301654.2 3127640.1 2926155.2 3313826.7 0 0 0 0 0 0 0 0 0 3300984.3 3575259.3 0 0 4431945.4 4289279 0 0 0 0 0 3129146.1 0 0 2771445.7 2681034.1 1762671.5 0 0 0 0 0 0 1703399.4 0 0 3575683.2 4671461.4 0 1775452 0 0 0 0 0 0 0 1835079.6 0 0 0 4166024.7 1019371.1 0 4354895.4 0 0 0 0 2930087.1 4026754.7 0 0 3890973.5 3001105.4 0 0 4247087.5 0 0 0 0 0 0 0 0 0 0 0 3285022 0 0 962895.2 0 0 3546737.7 0 0 0 0 0 3463635.4 0 1570613.5 0 0 0 0 0 0 0 0 0 0 0 4638086 0 3148414.5 3479481.3 4142889.2 0 0 2508915.4 4233794.4 0 0 0 1183675.8 0 1133274.2 0 0 0 0 1241930.4 0 0 0 0 0 3752745.1 3499359 0 0 0 4975115.4 4358808.3 0 0 2850553.5 0 0 3274032.3 0 0 0 2018790.7 0 0 0 0 0 3295354.8 2399789.7 0 2496025 0 0 4662706.1 3582170.2 0 0 2894434.6 3903411 3247900.3 0 0 0 3929826.4 0 4133499.6 0 0 0 807402.3 0 2299904.1 0 0 0 0 0 0 0 3461045.9 3185347.6 0 0 0 0 2481470.5 0 0 3351947.8 0 0 0 0 0 0 0 0 0 5618867.1 0 2890984.6 2136568.5 0 0 468.8322_57.9 - - - - - 468.8322 57.9 4 468.9082_66.5 0 0 0 0 557458.9 280374.5 0 0 0 826477.4 0 0 284760.4 235551.2 0 337332.7 543984.8 697851.2 555252.8 1229705.6 0 1958875.2 0 0 991964.2 0 1233873.1 842743.9 594351.9 0 708629.1 1219403.7 0 702949.5 702646.5 0 900882.2 439110.9 1556177.9 363258.8 291922.9 1340119.6 4222741.3 631746 362841 728868.7 274214.4 1006250.3 614043.6 1795140 1067608.8 2049535.3 0 2296671.4 574905.7 275608.6 497604.4 536440.3 1195092.5 1283736.1 1326337.6 0 635683.6 1750277.6 445218.6 263176.6 829363.5 605709.3 1036520.1 333086.1 760386.7 0 664345.9 406260.9 2942240.6 829338.4 1246057.6 1012785.3 488926.4 258140.4 1075925.7 905560.1 1349349.2 309258.9 502100.9 259249.7 699361.1 1059272.2 537223.9 208469.7 915561.2 109120 465309 960165.8 780862.5 1462633.5 98516.5 746817 1112874.8 3682560 1323519.9 468848.5 2058678.4 698980.4 906435.3 738580.8 217670.2 123798.2 140592.8 568536.1 781355.2 812207.1 1371630 199216.8 904072.6 262492 1076802.4 2953821.5 295645.5 1520823.7 960428.2 385528.9 1046620.5 760356.5 141055.3 1652804.8 0 768530.8 462249.3 831312.1 1261639.2 609166.1 314402.1 647183.6 501541.1 1050100.4 425739.7 0 2148487.2 494039.3 385420.9 568624.4 3342070.6 486640.6 598293.3 308914.3 2661914 905315.7 1852862.4 2209134.3 1383213 0 0 85335.6 693575.3 1339653 2019916.3 1166354.7 0 114639.7 2300288.9 947494.5 225321.7 1340303.7 0 217661.7 1390128.2 610277.6 571075.9 1085506.8 629236 295738.6 448917.2 0 2197302.5 198431.8 1792210.9 493810.1 0 523444 375405.9 844231.5 526129 1349816 887170.6 724901 703134.5 802249.2 754498.8 418371.3 202324.3 631569.6 536740.5 2361061.5 265870.4 347695.4 1386669.7 2063078.9 942891.1 1688567 0 0 864439.6 332471.9 601148.2 871530.3 1135860.4 345824.9 1133643.5 956506.3 749018.4 189982.5 1311330.3 1247951.6 403717.8 846241 1009008.1 1846147.9 725275.4 840485.5 984001.7 1326544.9 956422.6 4334793.5 566958.5 925860.2 0 637615.5 543896.9 524413.3 683493.1 0 0 1384970.4 0 1068104.7 841958.2 766728.6 0 385617.9 188653.9 867308.6 265763.6 887399.8 955078.1 308995.9 1791798.3 468.9082_66.5 - - - - - 468.9082 66.5 4 468.9225_19.4 0 0 0 0 0 0 0 0 0 0 139033.6 0 0 0 0 0 0 152395 0 193593.2 0 0 0 0 0 0 0 0 0 0 155200.6 135192.4 0 0 0 0 0 0 0 0 3456316.9 268468.4 136881.3 230354.6 190830.5 182842.3 249803.8 283644.6 278312.8 252182.2 318144.3 1704393.9 3421650.8 81075.7 184375.1 172252.9 103517.5 51436.3 106557.9 98723.8 118264.6 76477.9 1644569.5 72944.3 145751.2 188754.6 164435.8 189463.6 161047 189539.6 3573872.2 1570600.6 151085.2 106380.9 0 84429.9 2261550 118894.5 181342.8 160992.3 87610 202983.9 188032.4 168405.1 48863.9 82286.1 181542.3 179693.9 124826 117840 139510.8 159598.1 226924.4 97570.7 149180.3 80970.3 149868.9 178284 215458.1 236880.9 2301.5 61829.3 51674.9 0 48384.3 1342028.9 26213.8 52217.3 35859 66389.6 10719.7 22086.5 29832 29606.9 1740972.6 459377 27670.1 1987430.5 602547.1 36219.1 8867 1203.3 40432 1764758.8 82693.3 3803.8 2847117.2 114563.7 2799806.7 0 1100246.9 103789 0 56002.9 26461.1 96338.9 76847.1 1112252.3 0 40611.7 0 430611.5 0 0 51131.8 118830.1 102614.2 2936852.3 1754237.5 154847.4 1813822.5 163669.4 5543884 42886.8 256677.4 923048.7 156903.7 54390.8 84604.4 131246 316534.5 76939.4 85078.8 97058.1 17851.5 320920 103355.2 109050 1609326.1 1107103.9 160009.7 109523.5 74161.6 147210.7 1348085.5 161506.6 171819.9 1343846.7 131106.8 154371 152260.4 1062235.9 110788.6 160298.3 124114.6 177087.1 107513.5 176551.2 174189.6 169131.9 1014122.2 114973.5 118429.5 171538.3 122055.1 153077.5 1502045.1 203565.9 157839.6 147768.9 3120351.8 1405582 211497.2 112362.6 85876.8 87022.6 122439.8 108427.4 167800.3 99560.8 192672.3 102385.5 158113.6 138334.4 1038659.9 129180.8 74608.5 176672.7 203550.7 127538.7 180519.8 181693.8 1706907.8 0 130242.5 2276446.1 4640038 95747.1 193769.9 617373.1 194276.6 182726.6 117090.6 119746.8 991515.7 88117.7 172252.5 142976 335073.7 107104.6 0 115719 174999.5 96924 189510.3 99904.4 250514.6 468.9225_19.4 - - - - - 468.9225 19.4 4 469.0881_61.5 4447186.5 3365230.3 2262595.6 2224280.1 2747962.7 0 0 0 0 1121216.4 0 1077337.2 3807375.2 1498436.3 0 3630426.5 0 0 0 734748 1082200.8 946530 1068863.8 0 2010565.6 712692 580759.1 1247562.3 1401586.4 0 3605226.3 0 3327992.5 0 0 0 2526983.8 1376361.6 591999 3053164.3 3618451.2 0 2307237.3 3266517.5 1943708.6 1805690.6 4288379 4320867.2 1189457.7 1398394.6 1965169.7 0 3832594.6 4809956 1653765.8 2917908.6 2794884.5 2158059.4 0 2576731.2 1491678.2 0 1555939.1 1183500.4 0 2449033.8 1976525.9 1173508.7 4903296.9 3138495 1385128.7 5710388 1231521.4 1590443.6 1239690.2 6014931.7 1773112.1 1988579.2 1405849.8 2719243.6 1298096.7 0 2243254.4 1489283.8 0 1970580.2 1728730.9 964286.8 1559877 1805283.4 0 1567004.2 2552656.2 0 2169507.6 1117175.7 1939629.6 1661849 2645689.2 0 0 1492572.4 1525404.6 0 1322089.8 1071496.5 3542275 1988720.5 3426973.2 1553209.4 2708112.5 1564314.2 1520448 4226163.4 1577660.1 1660347.5 5893840.1 0 0 1492096.4 1401965.3 1073934.4 1413252.7 1821626.3 1481695.8 1757800 3049191.4 2226987.1 0 1070632.1 2124679.8 1786344.1 4044032 2863785 1888644 1792957.4 0 1735523.9 1370754.8 6898687.7 2063160 2082633.6 1951618.9 2313306.9 2532383.1 0 2539958.9 1944383.7 0 579220.4 2403386.6 682425.4 1110399.7 0 0 0 1494264 0 4939104.9 0 1871253.8 2435847.3 5359336.6 1749498.2 3576430.6 2272886.3 2683238.1 2625140.3 0 1498275.2 4224601.2 1827396.3 1633683.3 2526243.9 620535.6 1611807 2312661.5 1028305.4 1298095.8 3607449.2 2077384.6 2463105 0 2069387.1 1558497.5 2075768.3 0 1326610.5 1802968.8 3571964.2 2110294.6 1416017.1 2636839.6 1572377 0 0 1425351.4 0 0 0 3975363.6 2203864.7 3586027.7 0 0 0 2203739 1511418.5 0 2192041.4 1957281.3 1941216.2 1892580.8 4370489.3 2598803.9 0 2238491.6 624202.2 1658736.3 1203411.1 1756815.5 691036.2 1826416.5 2820227.4 3918568.3 1502393 1245601.3 1630473.7 3386777.6 2385353.2 1973878.7 3564056.8 1220857.9 2069939.7 0 1943956.2 3849795 859033.7 2605941.4 2229577.7 1525497.5 0 0 784957.1 395865.2 0 3212214.2 469.0881_61.5 C01249;C03147;C05645;C05652;C06887;C07336;C08406;C19686;C20447 78-Dihydro-78-dihydroxykynurenate;N-Malonylanthranilate;4-(2-Amino-3-hydroxyphenyl)-24-dioxobutanoate;4-(2-Amino-5-hydroxyphenyl)-24-dioxobutanoate;Cefoxitin;Quazepam;Glucocleomin;2-Hydroxy-2-methylbutyl glucosinolate;3-(1-Carboxyvinyloxy)anthranilate;2-Amino-3-(1-carboxyethenyl)oxybenzoate;2-Oxoglutaryl-CoA;2-Oxoglutaroyl-CoA 2M+Na;2M+Na;2M+Na;2M+Na;M+ACN+H;M+2ACN+H;M+ACN+Na;2M+Na;M+ACN+2H Multiple NA;InChIKey=ZDSSCYCDBASEJQ-UHFFFAOYSA-N;InChIKey=YCJNYHCCOXVYAF-UHFFFAOYSA-N;NA;InChIKey=WZOZEZRFJCJXNZ-ZBFHGGJFSA-N;InChIKey=IKMPWMZBZSAONZ-UHFFFAOYSA-N;NA;NA;NA 469.0881 61.5 4;4;4;4;4;4;4;4;4 469.1245_45.8 0 0 0 0 1984349.6 1600417.8 1032581.4 1999873.6 1714019.4 1819310.2 1298433.8 1621257.5 1707831.3 6490364.8 5869734.5 1588953.3 3978906.3 6945304.3 4885568.7 1897908.3 0 4488473.5 1018820.8 3316816.8 1892351.1 0 0 82930.5 2662971.1 719915.1 1654713.3 5849545.6 503517 1642509.7 7364867 1146847.7 2179250.6 4226857.2 3306557.3 1752923.4 1106416.2 566799.9 1643471.6 1949308.6 7023564.8 3340147.3 3830540.6 1558520.9 0 0 0 0 0 0 1642049.7 1787248.9 1507999.3 5298415.9 2464165.5 2681569 2673465.8 3640755.2 921960.3 2342170.2 2651919.3 95334.5 1866077.9 758169.9 1821135.3 2110398.8 3033577 0 3100922.1 2471958.7 0 0 1987145 2615702.8 2342005.1 7970820.4 324092.6 2753987.5 0 0 5168253.2 0 5156773.2 2668234.2 163167.8 4980644.2 991855.5 0 0 3668846.1 54932.4 102590 0 0 0 0 0 0 0 1312916.9 0 1610138.4 4597660.8 1454278.4 1827442.1 3135831.8 1411796 1490233.4 2630979.2 0 2095326.5 3461877.4 2202204.4 8806712.1 3525136.5 3526224.3 2504918 4900225.1 1574880.4 0 0 1200802.6 0 1804054.6 1212162 989361.7 1317519.9 760359.5 1129357.7 2209316.9 1128484.9 646972.2 3943161 0 8366286.9 0 1088024.5 1400931.9 0 1444969 721521.7 1078078.1 0 0 0 0 0 0 0 3321685.9 0 8286254 2623820.7 3455331.4 835034 1780986.2 477236.7 0 779488.5 3663484.4 2433169.5 0 0 0 688391.9 2370239.8 0 0 1165588.2 0 0 1934780.9 0 2389778.3 782740.3 0 0 0 0 1850352.7 1505199 5124373.4 1342265.7 0 3987468.6 1984360.5 0 5406831.8 0 7022601.3 911756.3 0 0 0 0 0 0 0 1373228.1 4629347.1 724896.5 1745126.9 0 7459105.8 0 0 0 0 0 2338127.6 0 661444.6 0 0 0 0 0 4712979.8 0 0 0 0 1499122.8 0 1435994.3 2494933.1 0 0 0 0 0 1132272.9 3213283.3 4080775 0 0 0 1105846.5 2035742.6 0 0 0 0 469.1245_45.8 C06433;C11538;C16466;C18889 5-Benzoylphosphoadenosine;Cobalt-sirohydrochlorin;Cobalt-factor II;7-Methyl-3-oxo-6-octenoyl-CoA;Pyrazosulfuron M+NH4;M+H+NH4;M+H+NH4;M+2ACN+H Multiple NA;NA;InChIKey=LPMIXVANMSEERY-BGCVEVOMNA-N;NA 469.1245 45.8 4;4;4;4 469.1787_84.5 2707729.1 1004882.6 191858.9 198893.3 0 0 0 0 0 0 0 0 0 1278739.3 0 0 0 1316698.3 0 0 1627065 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1092596.7 0 0 0 0 0 0 502238.6 3441243.3 3482311.6 0 0 0 0 0 0 1339072 0 0 0 0 0 0 0 0 0 0 0 0 0 1025407.4 2272866 0 0 0 0 0 0 0 644505.7 0 0 0 649608.4 0 0 0 0 0 0 0 0 0 0 0 914835.7 1152889 703708.5 3903934.8 0 815404.1 0 0 0 0 0 0 0 0 0 0 0 0 0 662047.1 0 0 0 1258349.8 0 730427 0 520434.8 0 0 977663.3 0 0 0 1505538.2 1110457.6 0 0 0 0 0 0 752093.2 1372311.2 957702.9 1043915.5 0 0 1579288.9 4696678.1 3851927.5 0 0 546036.4 0 316090.5 0 1470584.7 0 0 0 578663.4 0 0 0 0 1276137.3 888079.3 2160103.5 0 0 0 1003768.3 0 0 0 0 0 0 0 0 0 1011813.2 0 988095.7 0 0 1524425 1341753.3 0 0 0 0 0 0 0 1061668.3 0 0 0 0 1150337.1 0 0 0 1448360.1 0 2787653.2 0 0 0 642416.7 3810565.7 1932565.8 0 704563.4 0 498354.9 776777.5 0 708647.8 1156785.3 0 0 312473.1 0 0 0 942807.1 0 958530.8 0 0 902872 0 0 0 0 0 3861758.1 811176.4 0 0 0 0 0 0 499271.6 469.1787_84.5 C01024;C01175;C01870;C02919;C08335;C09776;C10691;C10894;C11133;C14791;C14792;C14793;C17032;C18799;C19563;C19566;C19602;C19952 Hydroxymethylbilane;1-O-Sinapoyl-beta-D-glucose;1-O-Sinapoyl beta-D-glucoside;Vicianin;(R)-Vicianin;4-O-beta-D-Glucosyl-sinapate;Lucumin;Benzeneacetonitrilealpha-((6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy)-(R)-;Mandelonitrile primeveroside;Didrovaltratum;Didrovaltrate;Haplodimerine;Yangambin;Lirioresinol-B dimethyl ether;Estrone glucuronide;Estrone 3-glucuronide;Estrone beta-D-glucuronide;(1R)-Hydroxy-(2R)-glutathionyl-12-dihydronaphthalene;(1S)-Hydroxy-(2S)-glutathionyl-12-dihydronaphthalene;(1R)-Glutathionyl-(2R)-hydroxy-12-dihydronaphthalene;Nigakilactone H;5-Methyl-H4SPT;5-Methyl-tetrahydrosarcinapterin;5-Methyltetrahydrosarcinapterin;N5-Methyl-tetrahydrosarcinapterin;4-(Hydroxymethyl)nitrosoamino-1-(3-pyridinyl)-1-butanone;4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone;4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone;4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanone;NNK-N-oxide;HT-2 Toxin M+2ACN+2H;M+2ACN+H;M+ACN+H;M+2ACN+H;M+ACN+H;M+2Na-H;M+H-H2O;M+Na;M+Na;M+NH4;M+NH4;M+NH4;M+2Na-H;M+H+NH4;2M+Na;2M+Na;2M+Na;M+2Na-H Multiple InChIKey=WDFJYRZCZIUBPR-UHFFFAOYSA-N;NA;NA;NA;InChIKey=YYYCJNDALLBNEG-UHFFFAOYNA-N;NA;NA;NA;InChIKey=FJAZVHYPASAQKM-JBAURARKSA-N;InChIKey=HBBDHJOSZGOTBV-ADUILPAYNA-N;InChIKey=HBBDHJOSZGOTBV-RXLYSQLDNA-N;InChIKey=UWBZAZWPTVBBEL-ADUILPAYNA-N;NA;NA;NA;NA;NA;NA 469.1787 84.5 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 469.3117_42.2 36904741.7 23439417.7 23036689.4 24545081.3 35444455.2 36636496.3 26324187.6 34563161.7 15620244.1 7137288.8 31438995 28630109 22481928.4 44529135.9 35195233.3 32047919.9 22042775.7 51728696.6 19782353 29443437.2 13097041 17216547.8 30913956.3 24463721.3 22116250 27214167.4 23524680.8 16626797 18533765.7 37569624.6 25125328.4 39565968.8 16493214.6 10172664 53200661.8 32461425.3 30553753.8 39650145.3 16498512.3 27887258.2 16956680.7 13942407.5 13051540.4 22702894.2 7711844.6 11356022.9 11627455.3 36479341.7 23877293.3 21778583.1 24268722.8 28360009.5 26573290.9 24372661.5 30917128.1 63127423.1 14630418 11800671.7 31841174.5 15082713.8 41634400 35668260 26708232.1 26588767.5 38966935.4 14502332.1 13513386.8 19870081.6 23716177.5 20653810.8 49041504.1 22545848.6 14405152.6 17414203.5 25901295.6 26495871.1 30676898.1 26220025.3 26753802.8 17780135.3 27855417.2 14170506.8 27389064.9 26585080.7 30567066 23930344.2 14724216.5 22773679 17447732.3 9478667.9 46382735.8 14365374.2 38810173.5 11007205.7 13205806.3 17698024.4 15250903.3 25446221.7 26122810.8 22272951.7 37704279 26358803 27905388.6 16857918.9 10321130.6 14634244.3 27089618.1 11086698.3 25324487.9 11060524.9 12054212.7 28591349.4 21613296 18615098.8 12848134.7 25253430.6 36730492.7 30622830.3 28144560.3 16159903.6 30120689.6 26152328.5 12901759.4 30870870.7 19850558.6 31404262.9 12978930.9 17888655.7 29542931.5 9444094.4 15974938.6 25908075.9 27239156.1 33413424.5 20647288.1 21222399.1 45123895.2 12395417 15582875.3 37051417.6 23571779.7 24017464.1 57872196.4 38892494.4 15847815.8 44729604.1 24606437.6 25560719.1 26615169.8 26819368.9 23745089.1 23220819.2 18927997.4 12752457.2 13320414.9 21432562.6 26064707.9 34477955.2 25462655.6 33129153.2 9401254.3 22479632.7 23363537.7 9431661 22379172.4 10673361.4 15902309.4 15487172.7 13692131 42135695 12062729.8 21115272 14639842 23028814.2 25676827.6 37885815.5 56934101.3 35325967.1 17874467.7 38902411 33026295.6 31310330.6 35600690.8 18909225.5 28034892.5 40215365.4 17305801.9 17959923 22056468.2 21547669.9 34115450.4 35578001.1 25256773.4 37223368.9 38048787.2 54553444.6 23847701.5 15576657.7 27525800.7 32121130.8 24720013.8 24867793.9 20635036.7 42228130.1 16851553.3 21331768.4 36189895.5 27809668.8 15108042.2 14086855.4 23843412.6 18304308.8 32894044.1 46534189.3 40690737.7 14393518.4 20200117.5 21504995.3 46847607.2 11690469.3 14452303.2 23408624.9 24535478.6 23063085.5 25709929 11771014.4 32462095.3 27251631.7 33430194.9 12671161.3 5000699.4 11497215.5 32483269.4 43414577.8 32961103.2 17318719.7 10860047.8 22808411.7 17170024.2 14428426 49274975.8 31333623.9 24627928.9 24894361.3 24089821 34508383.9 34708188.1 469.3117_42.2 C10562;C17677 Eudesobovatol A;Eudesobovatol B M+H-2H2O;M+H-2H2O Multiple NA;NA 469.3117 42.2 4;4 469.3289_38.1 0 13846045.4 23096132.5 23736585.3 24236682.4 28467859.6 22597192.5 0 2195361.8 2014784.8 24775646.8 23389247.6 20245477.2 39082959 26136441.6 25874894.8 19298750.9 38588261.9 17330593.5 24205771.8 9376536.3 18470551.1 24458435.8 0 28697052.3 25183321 0 9429477.3 19466693.5 32669419 21475906.9 35410309.4 16858375.1 9448245.2 39912371.9 19010723.5 26751350 34587265.6 19946757.7 24664281.1 0 17490935.2 11597992 18337133.1 7240713 0 0 31119355.2 0 24279790.6 31446478.6 0 0 0 6242907.5 53410246.4 0 0 24117250.5 14300537.5 36978370.3 31608384.6 36983496.6 24372540.5 0 18880693.1 19645521.4 0 16268912.9 15267258.1 34322189.1 14078294.9 0 12311027.1 23624397.2 0 0 17457241.4 24007332.8 24397175.6 0 12088646.7 24640237.2 23716605.5 20173527.1 0 15711084.4 0 19695285.7 14609694.7 0 0 0 12710798.9 19612310 19652092.8 18697864.4 18436431.9 0 0 32984481.9 13402974.9 0 0 18316047.9 0 20165039.7 26151645.9 0 18698244.3 10940628 0 12048401.1 0 8508304 0 25468583.5 0 21955781 13645619.6 25331418.4 0 19277260.3 19954957.1 0 25592475.6 6264659.5 0 0 21331079.9 0 0 0 23599663.9 21697926.2 22437233.7 23991761.4 6265237.9 0 18001738.4 0 20850264.4 40539664 34538304.1 26720718.7 40841647 0 0 0 27613560.2 0 0 8872627.7 0 9426948.3 16008363 23783074.1 31433244.4 0 30262381.9 16781381.4 20528359.1 24426479.8 0 23554660.8 20527448.6 18643706.3 19379819.8 9422754.3 41308822.4 3667087.7 19967137.4 17246717.6 0 0 32482675.3 32799389.8 0 19202129.2 34831850.2 23083964.4 17171598.3 30147205.8 8160166.8 27781473.2 0 18351829.7 16155286.5 14407050.7 0 29092264.3 0 0 27186385.1 30612598.3 43753764.9 0 0 0 0 0 0 22905930 25583722.2 21189241.5 22991594.8 0 22922672.9 24580409.4 12609740.4 20361430.3 26605537.9 24274983.8 35471526.1 41706236.3 14354845.1 35165799.9 0 40411867.3 15830326.5 17457795.4 0 0 0 0 20994008.3 17977330.7 0 26303953.2 11065748.6 4677529.1 10304501.3 24543684.1 36395820.9 1786979.1 17014114.6 0 22705920 11651293.7 19143835.7 0 26364182.2 21793789.1 12918446.1 0 0 21790804.2 469.3289_38.1 C02943 3-Oxoglycyrrhetinate M+H Unique NA 469.3289 38.1 3 469.354_28.1 11205043.9 0 0 0 0 0 1822617.2 0 0 0 0 0 0 0 0 0 0 0 11355390.2 0 1894876.8 0 0 38552777.6 0 0 0 41098108.7 0 0 0 0 0 0 0 15768852.1 964587.7 0 0 0 20512513 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11513504.9 0 28181622.4 0 0 1865474.2 17011643.6 0 0 2507269.1 0 0 0 0 21527584.7 0 0 0 0 2170350.4 0 0 13807601.9 0 0 0 0 0 0 1736578.4 0 0 0 2652931 0 0 0 0 0 0 0 0 0 0 0 0 0 3410337.9 0 0 15475526.2 0 0 3803066 0 10883100.3 0 0 0 22503217.8 5346725.1 0 0 24471603.9 0 0 16939977.3 0 14466918.5 0 0 0 0 65780274.3 8119687.4 3930087 0 0 0 0 14312831.6 6483878.3 0 0 2962881.4 10137696.3 0 0 0 0 0 0 0 0 8411692.9 0 37469522.2 0 0 0 0 12290448.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24832297 0 0 0 0 0 5236820.6 0 30694606 0 0 0 0 0 4846338.5 8162157.6 0 0 0 0 0 0 0 0 0 0 0 0 0 10878613 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15113286.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 469.354_28.1 C07073;C10751 Lidocaine;Angustifoline 2M+H;2M+H Multiple InChIKey=NNJVILVZKWQKPM-UHFFFAOYSA-N;NA 469.354 28.1 2;2 469.3879_25.9 3062487.3 0 0 0 3493984.4 12413811.4 5865681.7 4095241.3 10725710.4 12922337.9 5314578.3 10553897.9 3252174.9 5944337.1 7020350.6 3876187.8 3776929.6 6281564.5 9523611.4 5271357.6 8558040.7 18452272.9 5610692.9 0 4576445.2 0 0 9186258.3 19939865.5 5517838.9 4820101.8 4631310.6 8212691.8 6028446.9 0 0 5063784.7 5159415.4 7186342.4 4240807.6 0 12075983.3 11146311 3216111.6 6982271 10163823.8 4222490 4888286.2 0 0 0 0 0 0 5408855.2 4969543.2 7496911.7 7597145.6 6171071.9 10350710.2 2971152.6 6931787.5 6186448.3 4752038.6 0 10347905.7 9475356.3 5944209.4 10544939.4 6509295.2 5462725.9 6064456.5 5475237.6 2822372 0 0 4553990.2 7872243.1 21337689 13785674.9 9169243.3 8320749.7 6248498 2860929 6574411.6 5866859.3 6947013.7 4562416.3 5634512.6 1920004.7 0 8114575.5 0 381875.2 4273346.1 15819324.5 11370967.2 0 0 0 0 0 0 6918031.3 18180224.1 7624264 5336466.9 5803437.5 14223221.5 10641607.1 4419186.9 7980777.5 6595023.5 0 12064611.4 1362910.6 5659323.2 0 4384505.1 12575011.2 0 0 6605924.3 0 6061597.7 8077468.6 0 5612930.5 4824486.1 3902480.8 3489920.9 11362696.3 6365074.2 8174886 5145037.3 6490064.7 3046133.1 0 7518716.7 7218387.8 4806792.1 2075858 0 0 6919931.7 12501053.6 0 0 0 0 0 0 17647492.8 2599377 0 0 5971311 6434284.7 7273717.1 0 6656903.9 5468771.7 4527469.4 9474686.8 4847744.6 10686182.7 5429504.3 6094838.8 10995913.3 0 6511788.9 4652425.1 7412966.8 0 0 4387089.1 9263277.2 0 6865201.7 6337680.3 13994506.3 5276802.3 5271553 4305953.6 0 0 6005497.6 3077432.2 3088096.4 6668823.5 2526098.3 0 19142772.6 2644701.4 10945655.8 4219233.9 0 0 0 0 0 0 9311251.5 13611293.3 9307709.5 8495488 10022934.9 3863161.4 9208967.4 7622085.7 4978214.2 7825577 9702674.5 4777670.9 6661780.2 4134059.3 21927800.2 7904140.8 0 12386597.1 8782518.2 6621083.8 0 0 12217188 4034942.9 3318557.2 5108072.5 6385441 8313214.8 10178383.9 6885179.9 2256076.9 4560826.5 0 3629305.3 4466857.6 3630112.3 4351812.2 4953204.3 6727472.6 8330318.8 3787054.4 0 0 0 2373791.3 469.3879_25.9 C10797 Cyclobuxine D;Cyclobuxine M+2ACN+H Unique NA 469.3879 25.9 4 470.0703_69.4 938112.3 726525.5 906851.8 813880.8 0 1699493.7 1085592.3 1681187.3 807172.9 936498.7 1011303.6 766511.2 512540.8 742684.2 2224845.6 685630.4 786208.7 729687.1 1081009 1150990.4 1137443.6 1011154.7 1231229.5 669056.6 929818.8 886416.8 863938.4 1171245.1 1624521.5 1025209.7 867300.3 1564133 858972.7 749008.9 872031.8 669484.7 821898.8 990456.2 1270634.2 0 0 711674.5 1140137.1 1730786.2 934634.7 1379534.6 757087.4 1773661.8 799256 828674.5 950286 1284419.6 1338115.7 952993.6 2249513.2 976151.3 1079268.9 1548216.5 0 1043016.3 1147523.4 1479756.9 1249411.3 0 1236104.3 833834.5 827107.2 857234.6 1934872.7 1369009.2 1304305.1 840840.9 1020558.9 1534166.4 991320.7 766033.9 454248.8 1952107.9 1019568.4 1394249.4 846908 1224878 856899.3 623324.8 1038451.3 978002.8 975399.4 702042.7 662368.3 513911.9 1066978.1 897740.4 925421.8 1100321.2 1026014.6 782093.9 603410.1 750144.4 770984.1 1173670.4 902710.5 1145700.6 681651.9 1270745.8 1487714.1 1134129.1 990924.9 968915 928586 1064837.5 1801390.8 952763.3 1737902 2172469.3 1221550 799394.7 585853.4 1679897.4 738799.6 1087003.2 934470.8 1206480.3 804279.9 855695.6 1125654.5 712473.2 998533.1 1105663.8 845408.9 1121173.1 760348.3 710231 1135112.3 1037560.8 1647889.4 635213 1182377.5 0 1055747.1 0 375792.1 865827.5 849433.2 685778 605222.1 824679.5 1436094.5 1052856.7 1481075.3 574777.6 1169313.7 237449.8 0 957298.8 1105679.7 447548.2 1101158.8 634894.5 0 720928 1078272.8 1024441.5 0 632437.5 651285 834963 1289398.9 1287067.3 1292266 1523696 1049925.9 963022.8 733491.5 756957.6 487895.4 0 858688.4 1056103.3 1023537.4 1493848.8 1325238.6 734720.7 1401072.7 1831687.5 1252030.5 1185406.5 1462172.8 1350911.9 1047415.8 1184521.9 832354.4 1123703.7 900224.1 1390295 1028538.2 1011141.2 636124.8 721786 2228248.7 1236620.8 921833 909589.7 1317654.7 331937.8 1508599.3 1205428.5 1202614.4 1982664.4 1482487 0 1097575.5 1146597.6 1520814.3 1146929.9 1017578 1414943.8 1417810.2 1221127.4 1232658.2 1244753.2 1042036 1441337.1 801636.9 1028021.5 1277061.8 1360198.2 901660.4 859317.5 1425601 896164.9 1295786.4 973956 1270564.9 1289927.5 0 564863.9 754546.4 939298.7 332453.8 1860228.9 644718.5 1226303.5 498615.2 762775.9 558534.1 748508.3 667056.5 470.0703_69.4 C12675;C16411;C16412;C16413;C19268;C19370 Benzylhydrochlorothiazide;4466-Tetranitro-22-azoxytoluene;2466-Tetranitro-24-azoxytoluene;2266-Tetranitro-44-azoxytoluene;Niridazole;CI Acid Orange 3;CI Acid Orange 3;2-Anilino-5-(24-dinitroanilino)-benzenesulfonic acid M+2ACN+H;M+ACN+Na;M+ACN+Na;M+ACN+Na;2M+ACN+H;M+NH4 Multiple NA;NA;NA;NA;NA;NA 470.0703 69.4 4;4;4;4;4;4 470.1139_99.7 0 0 0 0 2106600.1 0 208778.1 0 0 0 0 0 185746 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 621030.9 345414.5 1283413.2 0 502245.6 0 0 0 0 0 0 0 0 2556453.9 400185.3 0 475938.5 531704.1 0 529703.3 0 591546.1 837286.1 695614.5 646008.7 2026574.2 975478.8 0 0 463759.5 3755765.1 0 0 0 483633.2 350618.4 1050773.2 320896 791764.2 0 0 677153 0 0 756681.3 0 528958.5 533173.4 366141.6 328137.9 736773.2 0 377490.9 354413 0 0 0 0 0 0 0 0 0 0 0 937637.6 2821431.9 678321 0 0 0 0 0 0 0 0 0 202630 0 2028976.8 0 546956 0 0 0 0 0 0 0 0 252882.9 710734.4 0 0 0 0 681478.9 0 0 368619.2 0 0 1248974.5 0 0 0 0 0 0 0 0 1430248.1 0 0 0 595800.9 784669.2 0 527063.5 965099.9 0 0 82112.3 978933.3 0 0 600012.2 348970.6 0 550985.7 0 0 0 910566.4 0 0 950800.2 3044970.1 0 0 238475.8 0 0 0 0 565297.1 728591.8 0 314539.7 0 0 0 0 0 0 0 0 0 0 299705.8 890231.9 0 0 0 705249.5 279639.6 1825640.6 0 0 1236609.3 0 1127414.6 1552684 769937.8 0 695296.4 378208.2 1233323.1 1169443.9 0 0 1289312.5 206199.5 496499.9 297429.3 539060.5 883564.7 0 302221.1 0 0 0 0 0 1289544.6 0 1002051.5 0 0 0 0 0 0 0 470.1139_99.7 C02555;C13700;C18429;C18608;C18742;C20686 Luciferyl sulfate;Clofibric acid;Flucetosulfuron;Mecoprop-P;(R)-2-(4-Chloro-o-tolyloxy)propionic acid;(R)-2-(4-Chloro-2-methylphenoxy)propanoate;(R)-Mecoprop;Mecoprop;(S)-2-(4-Chloro-2-methylphenoxy)propanoate;(S)-Mecoprop M+H-H2O;2M+ACN+H;M+H-H2O;2M+ACN+H;2M+ACN+H;2M+ACN+H Multiple NA;NA;NA;NA;NA;NA 470.1139 99.7 4;4;4;4;4;4 470.3138_42.5 5640371.2 1353130.4 1758784 2720437.2 1540746.4 1561772.6 9002803.5 8047870.4 1232254.9 1262086.4 3737715.3 3594145.4 5346069.3 3593041.5 6919299.8 1584699.9 2625602.9 6288896.1 6134060.9 2467151.5 2892919.1 1013668.8 1978505 7384296.4 4747316.4 2069784 2639119.3 0 2827351.9 7700944.1 2849927.3 3275722.4 4572336.6 1534256.2 1760079.5 1980286.4 6582121.7 8709078.3 6580457.3 10843209.2 537507.1 3923349.2 2835495.9 2568155.6 6376569.2 5225551.3 6027665.4 3179121.1 3628314.3 4765214 2478543.1 2241522.5 876840.4 1088312.7 7562276.8 1816707.2 1879504.6 124666.9 6535685.3 1961018 3235924.4 6707421.9 4882154.1 4098678.8 5491497 1288533.6 3132485.6 1339019.8 2256717.2 3576231.8 3450565.1 8677837.6 789982.9 5593518.3 2629467.2 2000247.7 6480652.9 2669191.7 2781359.3 444575.7 5140453.3 0 9073834.2 2488135.2 6145660.8 7041046.1 2033788.8 6202116.7 1766519.1 8250733.4 5708806.5 3722789.4 4813795.8 3026586.5 7153315.1 3113539.2 2709937.9 2458723.1 4598366.4 4277326.5 1950593.5 2375234.4 2581565 4094853.3 1697805.1 1999754.4 2656365.2 4898349.3 4372345.5 5018451.4 3514259.9 12076630.6 4254919.1 4887341.2 1677982.6 12420403.5 8203099.7 4618302.4 1500824.2 1213106.1 5436597.9 5978645.7 2474739.1 2694225 5538969.8 5219552.9 0 3599319.4 1747175.4 4960629.8 4323004.2 0 1546134.2 5576314 6179139.1 2212572.2 7661344.8 0 3097311.1 3514756 4427405.6 3079617.1 6203791 2593083 4255843 5749631.8 1212631 1566516 1854374.3 1743949.1 2570269.8 2437799.4 1436570.1 719784.9 0 1936539.6 4181543.5 3776396.4 3380893.4 3554039.7 3987521.7 7085890.6 8666860 1769829.5 11344103.3 3784323.6 5739400.1 2243995.9 0 6689662.3 1609997.1 2248114.2 6028317 2469462.6 2003166.2 2372984.8 2672022.4 302641 3780598.8 5364413 1904902.6 7654834.7 1626475.8 5831523.3 7163733.5 3899577 2520488.6 2740882.1 2456219 6290485.6 8247133.6 4408927.9 5956639.6 3293520.2 6928306 8639836.6 1920215.3 2523075 3044802.9 2857189.5 2752612.2 3250009.9 5178144.7 3450518.9 2037212.5 2522603.8 1809368.6 2950470.7 2710735 2536567.1 5843719.2 4027355.5 5617611.8 12606468.4 9238812.9 1374510.7 2989930.8 3884323.4 3903656.2 5080117.2 1755421.1 1797710.3 2554630.9 2839436 2884490.7 3704573 5766260.7 5733053.3 4064702.7 2340443.3 2397212.5 1046575.8 2981342.5 4467458.1 0 1925611.5 4317007.6 3760285.9 5711010.9 2986320.3 13091688.3 2074202.9 2209633.7 3493673.1 3107758.8 3500765.8 6827710.7 470.3138_42.5 C11995;C11996 Neomethymycin;Methymycin M+H;M+H Multiple NA;NA 470.3138 42.5 3;3 470.3841_25.7 0 0 0 0 0 1953371.2 0 0 691233.1 2025545.4 0 1103196.2 0 0 0 934496 0 0 0 0 708907.4 89138.2 0 0 0 0 0 0 0 0 0 0 1121982 565415 0 0 0 0 1116890.2 0 0 0 0 0 2280499.2 647271.2 0 2004762.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 919030.3 0 0 0 617032.1 0 1236374.6 0 0 0 413569.3 0 0 655148.4 1591482 0 0 0 0 0 0 588565.5 0 787786.6 0 0 0 0 0 0 957242.7 0 660998.9 0 0 0 0 0 0 0 809866.1 0 463521.8 0 189102.4 0 610370.6 421509.1 0 252960.8 0 192517.3 0 0 918531.3 0 1062365 5540925.5 0 684241 0 0 0 0 0 926692.2 0 0 0 0 874831.1 0 428208.4 0 0 0 474614.2 0 174427 0 0 324715.5 657758.5 0 0 0 0 0 0 0 0 0 0 0 614705.8 726104.2 0 0 379200.1 0 0 0 608931.6 0 0 0 0 0 0 320734.4 0 0 0 0 0 0 413720.2 1808831.3 0 0 0 0 0 499040.5 491023.5 764244.7 0 0 5631821.5 467612.6 740647 2337436.7 484474.1 0 0 457832.2 0 0 0 0 295575.6 0 98121.5 1969208.7 0 0 0 0 276205.7 0 0 0 2083321.6 1299173.9 784610.4 0 336833.3 0 0 0 0 1565437.3 0 0 503435.8 0 0 527423.6 1947111.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 470.3841_25.7 C16890 5alpha-Cyprinol M+NH4 Unique NA 470.3841 25.7 4 470.3921_26.4 0 0 0 0 0 2577340.3 408721.2 0 866532.2 1095568.2 87521.9 1085435.8 0 3862113.8 678357.1 0 0 7940213.3 1698339.3 1358488.5 859836.9 2472896.7 0 0 6684557.5 0 0 0 4694718.7 9238989.8 0 491768.8 318195.6 36173.2 0 0 969454.8 4054275.5 186687.3 0 0 1391126.1 1502042.1 0 706455.5 1087186.2 0 0 0 0 0 0 0 0 0 14860075.6 1040088 1227928.4 853752.5 1546459.5 0 4890377.7 0 986724.3 0 1051978.5 1495830 915368.5 1431830.3 657901.2 1196473.4 0 765819.4 0 0 0 0 1093924.2 2154654.4 1717102.6 1433943.9 2925899.4 989187.9 0 945923.5 1650014.3 1253570 0 4128897.3 0 0 1612989.6 0 516551.4 857361.9 2300713.6 2498624 0 0 0 0 0 0 263753.9 3068609.5 1415949.1 1031828.3 2766139.1 3988678.6 1244072.2 126810.5 0 1396642.4 439390.9 2501396.8 0 1902418.5 209399.5 1086203.6 1843396.6 0 0 802780.7 0 0 2360614.8 0 0 0 0 182720.1 0 7842864.7 1237433.8 2759936 233651.4 9831034.4 0 2052987.3 1286306.7 0 126125 0 0 1348987.6 2363209 0 0 0 0 0 0 2009327.2 0 0 0 867964.3 1233066 1138689.7 0 10844462.6 167274.4 237385.8 1443131 0 2072806.2 996097.6 0 0 0 4250762.1 0 462987.6 0 0 0 0 0 498378.9 180197.2 2257130.2 0 0 0 0 0 0 2239623.8 0 0 0 0 4578556.7 0 2098724.5 4084739.5 0 0 0 0 0 0 2291743.6 3256694.5 889068.5 1237427.6 1084776.8 0 2627907.1 873117.9 0 1833081.8 1080969.7 0 0 394872.9 4560501.1 1051435.4 156479.1 2757700.7 1239020.3 751195 0 0 2507376.1 830855.4 0 1260755.2 1290201.4 835900.2 2414606.2 1136572.6 0 81835.8 0 6137735.8 0 751258.1 11604416.2 561255.6 0 0 0 0 0 0 0 470.3921_26.4 - - - - - 470.3921 26.4 4 470.5781_57.1 3168261.2 17920056.6 3610085.3 5042973.5 0 0 28645213.6 142221.9 0 0 3550096.5 11818036 1634450.9 4560073.3 296399.7 14329229.3 3258171.5 13371024.9 8191888.9 14088352.1 5738249.6 2656288.2 1414374.9 2759937.6 601009.3 5823630 4187374.5 0 2160750.7 611118.7 209983.3 5143297.3 3884786.7 4741445.5 6817355 9092686.6 588648.3 0 0 0 5034452.6 5057853.6 898176.4 26272660.3 6417815.8 3071627.5 202494.3 251349.5 6690472.9 5860646.8 14771757.1 15215947.4 3295364 3599115.3 2131308.1 0 2704195.7 1201762.5 10417544.7 7001134.2 5040919.4 32167562.1 2226691.5 4315127 1475456.3 11695151.4 14707892.7 2189308.9 3377828.5 5733463.9 16857011.3 1517321.2 7274064.3 2185398 3513891.5 2302073.1 2490547.7 19709027 2900232.2 3116669.3 2363822.6 4775967.4 6623699.7 14629717.4 5047028.4 3774469.7 1509622.7 940546.7 2034678.1 0 2109524.3 380528.6 3903321.3 2749094.1 1078186.8 2799592.6 1166740.7 4500926.6 4267162.2 21615686.1 22476444 4910241.2 5460492.1 1322820.1 3692874.4 0 1798867.7 1939105 5253773.5 4530725 2543969.6 1174211.8 3692605 0 29445691.8 6892888.6 1154295.4 0 0 9600061.5 7703519.2 3396839.8 1709097.8 6109793.7 1743137.6 1524613.4 10188093.7 0 6905699.8 853735 2522067.3 1618478.6 2748996.2 1849805 4131783.9 3126256.8 2849606.2 0 889882.8 2284168.4 15414666 1017768.6 3961337.4 1038040.3 19370013.5 4202815.3 3317543.7 4715067.7 17695941.6 16033867.5 11605311.1 13251578.1 0 0 3935586.2 1481748.5 1406258.1 0 0 643011.5 0 5365949.1 1447976 0 0 7086633.2 0 748685.2 2976468.8 0 3740043.3 8062816.8 0 5531682.2 10070206.9 9562725.2 3879350.6 1185721.6 0 13134610.9 28495758.2 906671.5 295398.7 694697.3 379888.6 960146.5 1028553.3 9472136.4 3419601.7 0 530577.7 2235955.7 0 8480393 2086989 2008134.1 6826621.6 6867354.9 23242173.1 16906069.1 5107183.2 4574345.4 27565407.9 0 0 0 0 2196695.6 2932988.3 0 0 5069455.1 0 4021090.8 0 6918992.7 3746107 0 10797690.8 5240615.7 22352629.2 0 4066088 5736646.9 1035836.3 1823136.3 0 0 622280 2283039.1 0 0 458185.8 0 0 0 2324170.4 980723.2 0 2644262.4 545800.8 9585318.1 3632005.1 5999055.6 5837206.9 18044364.6 1146317.5 470.5781_57.1 - - - - - 470.5781 57.1 4 470.8108_56.4 1629431.8 4738795.3 2881504.4 0 3125795.4 2624388 5570118.9 5934346.5 3194752.8 3965336.6 3890926 5104399.8 3931095.7 3793805.3 4609149.3 3474998.5 4268393.5 3385896.2 4296769.8 3277430.2 2181395.6 3660446.6 4666578 4476757.1 5576123.1 0 0 4666607.7 3377717.7 3208045.5 5245869.3 3843084.2 6116093 3715871.6 3791394.4 5864636.7 4737015.4 4013700.1 6725764.7 3831460 6103029.6 5095807.1 5170564 3424447.3 2952777.9 2894483.3 3955973.9 3438567.5 2795182.4 4846034.9 3457855.1 5725239.1 3976944.5 5701835.7 3568212.2 3595127.8 2733526.2 3440327.7 3556013.3 3755577.3 4604857.5 3155123.5 3325158 3552407.7 2726639 2100363.4 5880672.6 4678224.4 3979799.6 4403814.9 3290547.7 6504474.7 3774146.3 2484440.6 0 0 4292983.3 3299665.5 3399265.3 3551105.4 4076797.7 3322770.6 3468240.7 5776145.8 3593037.1 6257096.2 5214196.9 3849586.4 4871137.6 4711068.9 3794295.5 3926830 5862315.3 4179499.9 3897140.1 3769804.9 2533414.9 3948469 2078876.4 3653920.2 6907338.7 0 4704381.4 4936827.1 3401696.1 2120227 4382476 4235417.5 3616495.8 3239611.4 3643802.5 3862100.1 3984818.1 2366828.3 3773320.2 4484409.9 3328424.6 3533488.6 4579024.2 3720988.7 4036037.1 3605883.8 4071160.5 1854510.1 3848347.2 4520534.1 3717191.1 5037868.3 3678576.2 3727826.7 6339911 5016769.1 3412312.2 4760109.5 5484212.4 2877492.5 5163173.7 0 4557157.2 3391907.9 3915900.9 5129116.1 3159573.5 3741451.9 3562181.9 3629166.3 1381114.6 0 5610305.9 3110528.4 1663447.7 0 4313100.2 6377194.3 2288952.3 6369860.9 5161158 4141226.2 3283527.8 4396615.1 3684898.8 4973224.5 2873362.5 5680332.1 5153269.6 6242374.5 3670484.7 4868193.6 5891230.9 3355605.7 3889785 5251947.3 4449944.4 3316738.3 4819898.6 3058518.7 3398172.8 4494920 4962626.7 3398938.4 3344961.1 4666694.6 4755148.1 4304721.7 3262879.8 4248169.3 3623304.3 6266319.1 3459334.5 4400284.5 5874551.3 4429416.6 3559812 4314377.5 4296966.7 4360660.5 1623642.6 0 4661779.6 3498621.4 5446983.3 6039091.1 4583999.5 3957244.4 4038503.1 3638483.6 3495578.1 3310852.2 4159027.7 2634009.9 2612747.3 4156083.2 5324967.7 3663209.6 2922018.4 3424318.8 3558298.8 3317636.6 4551974.4 5617757.3 4619143.9 3547521.4 0 3453785.1 3538877.8 3613955.2 2588080.2 3987622.5 3637519.3 3100070.9 3199005.9 7327153.8 5066755.1 4971227.6 0 6462110.1 3887899.4 5864818.2 4178865.9 2105040.8 5055270.4 4843727.3 4795648.9 5026998.4 2592664.2 3408375.1 3469432.4 470.8108_56.4 - - - - - 470.8108 56.4 4 470.9636_69.8 0 0 0 201943.8 0 0 0 0 0 0 794641.1 0 412682.1 0 0 242470.1 331557.1 926581.6 764646.3 0 0 0 0 776915.3 0 0 0 933380.6 0 2106317.8 438198.4 384460.7 680231 0 751295.4 1001734.3 849627.5 0 0 721960.3 0 425667.9 0 0 0 0 0 0 686834.1 374797.8 0 0 0 0 400450.5 496243.6 0 0 464141.5 636713.1 618120.2 4215519.2 551384.7 521664.1 0 496476.6 0 618866.7 566999.7 885863 557598.6 583509.4 0 0 0 0 496399.4 0 616186.4 0 1628775.3 420261.2 561062.5 450111.2 750690.5 0 483782.1 589441.5 475075.8 504033.9 594712.4 588680.9 1075834.4 692958.4 535855.2 0 489863 0 0 0 0 0 0 554894.5 368231.1 544140.1 608761.9 1944270.8 0 0 613581.9 369654.1 454245.8 732223.8 1006831.7 0 952442.9 1576401.8 440752 166557.8 0 707072.3 351712.9 1234604 465754.7 806555.7 0 0 1630561.4 280293.8 469016 673730.6 0 492093.7 156377.5 825092.7 366179.4 0 0 0 1989133.7 0 227526.9 83507.3 534340.3 584631 0 0 0 0 0 0 0 1305324.4 0 0 0 0 0 286978.7 0 0 378746.9 539854.9 871852.5 0 0 0 557463.4 0 0 252174.2 1648586.7 0 0 0 686764.6 0 1628651.2 0 450992.3 0 994882.7 0 477563.8 401982.6 0 616437.4 1083929.1 891546.2 252736.8 567031.4 0 469303.5 227774.5 194424.1 0 0 0 0 0 958882.4 396051.8 671937.6 1599155.8 408478 3043319.2 382065.7 0 1052992.8 313267.5 404383 0 0 315659.7 553994 0 1025701.2 1521768.7 388352.1 433617.2 0 0 157514.8 357767.5 577143.5 1147638.5 456076.6 0 572149 2020175.6 0 88380.6 0 0 858667.3 0 1155427.8 1530673.8 0 0 0 150372.4 217979.5 0 0 637596.2 470.9636_69.8 - - - - - 470.9636 69.8 4 470.9885_148.1 0 21409206.7 13442682.9 10455744.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17040606.4 16198577.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8112084.5 8102679.9 26285456.6 53432263.5 21701722.3 25618796.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 35465695 11548407.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17371353.6 5083336.9 25340805.3 22640056.5 8650241.6 10623788.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13536393 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 47231789.9 23543490.8 61578197 21345753.9 27934678.5 4128082.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 71568051.7 4355001 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28467877.9 17553760.5 12402234.7 36538895 8657025.5 9625019.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 42441372.3 14332044.2 478987.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16221987.9 7973047.4 6484846.3 0 470.9885_148.1 - - - - - 470.9885 148.1 4 470.9887_296.8 0 3385734.8 3102515.5 4277403.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4456431.5 5333226.1 959386.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1597807.2 2075218.9 4088960 3454860.5 2823278.8 3980639.6 731333.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5306938.7 2696829.8 1327279.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3399521.5 4430599.4 2357968.2 2356745.2 1334483.2 1858329.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2929687.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3288100 4407340.6 3515786.2 2384744.4 4706529.1 1139527.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3591608.1 1904358.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3076215 1502369.1 4049673.6 2874857.2 1555085.7 1956996.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4922109 3047303.1 936031.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4193692.8 1979121.2 2395912.3 0 470.9887_296.8 - - - - - 470.9887 296.8 4 470.9928_65.4 8353668.5 0 0 0 5506028.6 4312202.7 3544151.2 2651117.8 3362369.4 7672592.6 3285061 3464523 4365852.1 5777611.1 3651782.8 5490408.4 5393704.6 6825943.6 3647958.3 5233688.8 3609338 6024358.9 4538058.5 4469285 7241224.1 0 0 2984108.9 4927896.4 5188475.6 14692002.2 3473264.2 7312206.4 6684706.2 7267454 3525728.8 3727990.2 3122531.5 3189811.2 6489040.1 3506981.3 4630585.8 5162730.5 6275776.1 4069286.4 6405128.5 11345265.1 5524843.9 0 0 0 0 0 4688644.5 7685037.7 5651648.7 2802729.2 3454398.6 4714623.7 3292271.1 4266620.3 0 6167618.6 2330881.3 9786610.2 8771641.9 8072369.9 1627766 5557895.6 5438169.2 4970606 3926779.6 3409536.8 5275806.9 5271552.9 4459018.7 6102815.7 2155932.1 5719445.2 3942498.8 8895717.6 8858745.4 6690433 2996176.7 6225601.7 4053327.4 7531902 7089911.1 9110713.9 5619478.5 9509597.4 5864714.3 6819251.9 6150269.3 6989878.1 0 7095690.5 1185905.1 1638704.4 0 0 1813849.6 0 0 7443957.1 6683293.1 10062234.8 2567364.1 6041008.7 3146264.9 6668349.6 6023289 8888810.1 0 2918162.2 0 4658816.6 5449263.6 2026956.2 2948269.9 1279083.9 3511179.1 6291682.1 1934822.8 5452115 5227679.4 9210032.9 2833245.9 5532788.1 6224360.1 2889849.4 6300214.7 6909099.5 6981563.1 7549015 8935931 6319194.9 4203636.2 5988293.8 8956590.1 8653143 7631571.5 7327163 6678666.4 7226540.7 7319834.3 0 0 0 0 0 0 2781380.8 10273940.8 6731795 7583003.2 4155524 9966690.3 6101759.3 8497923.1 8313946.8 3330967.8 9372973.5 8744131.7 6156890.9 6175734.4 7835785.6 2945070.2 4647060.6 4763556.5 6070160.1 7879831.5 5138739.6 4071016.3 0 2589040 3569244 2264643 3597261.7 8772924.4 6457459.5 3773023.1 3121575.6 5971214.9 2686698.8 4705970.4 0 2867701.4 2293443.8 3233840.1 6837806.2 3178744.5 4221762.7 2519448.3 4032212.6 4990405.8 0 0 0 0 1231728.7 2194970.8 6775335.2 5015842.6 2181202.4 6430999.3 0 4943688.3 0 9077181.7 7708179 7658019 3125596.7 0 8344786.9 0 8933193.8 6219263.1 6289006.3 4844932.6 3577898.5 5862009.6 2532279.3 3281591.4 4605123.8 8737381.4 6317324.9 5002593.6 4142658.6 9279165.6 9110334.2 0 7361788.1 7113005.6 0 5099273.1 3810751 3803313.1 0 6121985.3 2510686.2 3549862.1 8931696 0 0 0 5506171.4 470.9928_65.4 - - - - - 470.9928 65.4 4 471.0685_103.1 0 0 0 0 0 595354.5 129993.5 0 0 365410.4 0 271980.8 563952.6 479456.3 475767 0 454785.7 0 0 538769.8 0 502266.4 533755.8 0 672198.6 0 0 0 511397.7 0 373861.4 574159.3 0 553657.1 584004.6 0 409423 355789.6 0 0 0 457921.3 0 0 0 1152625.3 0 0 0 0 816591.8 0 0 0 0 459771.8 535556.9 0 1046609.3 565311.2 655689.5 453933 850379.9 599173.4 647249.6 638052.5 660308.7 561906.6 1023280.8 624592.3 272976.3 0 223437.3 0 0 0 0 558547 566578.5 0 396180 686025.1 1116323.8 454923.1 609780 363274.3 0 696175 600747.8 398677.2 676773.7 255743.8 0 615576.8 328767 450100 0 0 0 0 0 0 0 418378.2 709617.7 375180.6 0 0 777117.1 568045.3 816015.1 495259.5 545670.6 524337.4 951421.3 0 297127.9 364538.2 261571.3 0 603861.5 0 555751 0 471742.9 458369.9 1205663.3 435089.7 387433.5 376894.2 304466.5 0 352577.5 0 0 0 0 0 0 0 0 0 0 0 474668.7 606264.1 0 0 0 459000 0 0 0 0 1014286.6 255657.8 0 410550.1 0 0 604789.5 0 637091.5 0 0 655977 0 0 0 470972.4 540887 0 0 0 0 438287.5 0 304044.8 1155683.3 0 0 0 0 0 0 0 372486.9 0 558901.5 0 0 468649.4 0 0 0 0 0 0 0 0 0 0 0 898574 423541.7 217613.1 723694.3 952565.1 472227.7 0 0 746259.5 608966.6 496526.4 580235.3 600520.6 247709.8 369557.7 0 0 0 0 0 0 735403.5 389149.5 582607.2 488847.1 651883.4 623859.4 0 0 0 0 0 189496.2 265497.8 0 0 0 289330.8 559034 0 0 0 0 0 471.0685_103.1 C01346;C04576;C10907;C12278;C18441 dUDP;2-Deoxyuridine 5-diphosphate;Pentagalloylglucose;12346-Pentakis-O-galloyl-beta-D-glucose;Pentagalloyl-beta-D-glucose;Cloransulam-methyl;Copper gluconate;Flazasulfuron M+2ACN+H;M+2H;M+ACN+H;M+NH4;M+ACN+Na Multiple InChIKey=QHWZTVCCBMIIKE-SHYZEUOFSA-N;NA;InChIKey=BIKACRYIQSLICJ-UHFFFAOYSA-N;NA;NA 471.0685 103.1 4;4;4;4;4 471.0852_60.7 2544839.2 0 799160.6 553039.9 0 0 2995084.7 0 0 0 0 0 0 0 0 0 0 0 0 0 1256065.8 0 1030095.8 0 0 0 0 0 0 0 0 0 923043.1 417170.1 0 0 0 0 0 0 1226252.8 0 0 1561590.2 1266862 0 4039230.4 0 0 0 808487.5 0 0 0 0 0 0 973173.2 0 0 0 0 2043402.1 0 0 0 0 0 0 0 0 1575055.7 274835 0 0 0 767540.4 0 0 0 248537.6 0 0 0 0 0 0 0 0 0 0 0 1188002.6 0 0 0 1333263.6 0 1640116.5 0 0 0 0 0 0 0 0 1302258 0 0 0 0 0 0 0 2410770.7 355336.3 0 0 0 0 324527.6 0 968776.3 0 822117.9 0 0 0 0 0 986254.3 0 1299748.3 2944515.6 0 0 0 0 3999892.4 0 1256125.6 1057901.5 1312169.2 0 0 0 0 0 0 1065116.3 1196166.5 0 0 0 0 2878957.1 0 1693825.4 0 754335 0 513261.9 926430 0 0 1147513.6 3266035.3 0 0 0 0 0 0 0 0 2979981.1 0 0 0 295025.9 3170344.1 0 2083309.7 0 1437319 0 828054.4 0 1259239.5 1193023.7 799318.5 1257364.5 453149.6 0 0 0 0 0 0 1646896 0 0 0 0 0 0 0 0 1594231.7 1024374.1 0 0 3137734.7 286286.5 0 0 0 0 1680722.2 0 547926.8 344322.3 300768.7 0 0 0 0 0 488066.6 357390.9 1198641.3 1085947.6 1283309.7 0 995175.5 0 0 3562301.1 2492368.7 0 0 0 0 957504 2685040.2 0 471.0852_60.7 C01750;C01821;C02980;C03951;C08598;C10042;C10114;C10308;C12249;C12626;C15524;C16409;C17056 Quercitrin;Quercetin 3-L-rhamnoside;Quercetin 3-O-alpha-L-rhamnopyranoside;Isoorientin;Homoorientin;Hydroxyanthraquinone;1-Hydroxyanthraquinone;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;Cassiamin C;Kaempferol 3-O-glucoside;Kaempferol 3-O-beta-D-glucoside;Astragalin;Kaempferol-3-O-galactoside;Kaempferol 3-O-beta-D-galactoside;Trifolin;Phenylglyoxylyl-CoA;Aureusidin 6-O-glucoside;Aureusidin 6-O-beta-D-glucoside;Plantaginin;Scutellarein 7beta-D-glucopyranoside M+Na;M+Na;2M+Na;M+Na;M+Na;M+Na;M+Na;M+H-2H2O;M+Na;M+Na;M+ACN+2H;M+Na;M+Na Multiple InChIKey=OXGUCUVFOIWWQJ-HQBVPOQASA-N;NA;NA;InChIKey=PEFNSGRTCBGNAN-QNDFHXLGSA-N;InChIKey=SBAFZBVZGFUKPK-ZZXKWVIFNA-N;NA;InChIKey=PLAPMLGJVGLZOV-UHFFFAOYNA-N;NA;InChIKey=JPUKWEQWGBDDQB-YDIXPAAINA-N;NA;NA;NA;NA 471.0852 60.7 4;4;4;4;4;4;4;4;4;4;4;4;4 471.2248_59.1 0 0 3228142.8 1950380 2514529.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3137912.1 5071868.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2504319.5 4910214 129951.2 0 976467.6 1678695.3 1492908.5 5853128.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2423927.1 2760059.2 2439650.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3451872.4 4272940.7 0 0 4402914.3 4688788.3 779651.8 2528921.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4440709.6 725002.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3775780.5 4094250.5 0 0 2315818.4 2079894.7 774417.2 0 0 1934716 0 0 0 0 0 0 0 0 0 0 132775.3 0 0 0 0 0 0 4470028.4 2839394.2 0 0 0 0 0 0 0 4412140.9 0 0 2482002.1 0 0 0 0 0 0 0 0 0 0 5064821.2 3361655.3 0 2780224.9 3625722.7 4106518.6 0 1492979.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 735587.6 2607967.1 0 0 2863992.1 4085683.2 1084339.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7872660.6 0 0 0 3440352.2 3967241.7 1493485.9 0 471.2248_59.1 C07699;C09335;C14277;C17020;C20167 Nisoldipine;Ancistrocladine;34-Diphenyltetrahydrofuran;Navenone B;7-Benzylidenenaltrexone;BNTX M+2ACN+H;M+ACN+Na;2M+Na;2M+Na;M+ACN+H Multiple InChIKey=VKQFCGNPDRICFG-UHFFFAOYSA-N;NA;NA;NA;NA 471.2248 59.1 4;4;4;4;4 471.3461_25.8 0 0 0 0 1650350.3 872310.8 0 228175.9 4639590.6 25970173.8 0 4109512.9 0 0 0 6427304.4 0 0 4700148.3 0 0 3726347.5 0 0 7981124.7 0 0 485149.8 80441.7 0 779572.3 0 1363476.8 13290061.9 0 0 2731247.8 6200237.3 4373064.4 4712206.2 528259.6 5069404.2 6372055.1 26258883.3 6824304.4 0 2458192.3 1627853.3 0 0 0 0 0 0 540073.3 0 0 0 2413479.9 2775249.8 0 12161856.6 1947558.7 0 0 5804721.5 3536377.5 10155110.4 1508089.4 0 11806767.1 15572401.4 2939797.1 2966229.9 0 0 0 5806069.4 0 1935136.9 1237497.4 0 2941698.1 0 463808.9 4144242.7 1323051.6 0 3601503 3610399.3 0 1005229.7 669728.4 4382327.3 492582.2 1127405.2 3903525 0 0 0 0 0 0 6138094.7 6253058.2 284267.2 3984271.8 137860.3 0 3075689.3 0 3575445.3 1409334.8 0 295749.9 1167272 3638016.6 2048775.7 7157988.4 3094848.3 1587858 4285714.1 2988487.6 0 24598069.3 8569418.5 8251059.8 0 1961087.9 1059074.2 2439743.6 6531897.5 4487327.1 2211145.9 0 3307627.4 3111262.3 0 3077729.3 2013494 1920344 1171481.2 0 0 948753.1 2728243.4 0 0 0 0 0 0 3914975.7 0 3061261.5 0 14240389.6 956765.6 2744672 185350.1 0 3179328.2 0 5374924.1 0 2835763.8 3053813.5 1179127.6 0 0 12847643.6 4888974.4 331404.7 0 0 990401.7 0 1052260.7 0 1749753.8 1606950.2 0 1315780.3 0 3704333.2 0 4421721.3 5347596.3 0 3301224.9 863116.1 0 5638696 3013079 0 0 0 0 0 0 0 0 0 2831808.1 1395198.4 1280922.8 1352045.9 1040223.7 1579597.1 908524.1 2157680.3 2239240.3 52579575.3 866422.2 1981162.3 1749267.3 2336858.1 923778.1 3165532.3 1338797.9 1417163.1 1414254.1 0 0 2682569.6 0 0 2232644.5 1914209.5 1889906.4 0 2176910.5 0 1542705.4 0 1010939.4 47080827.7 1204389.3 0 1460025.3 1116878.3 1970733.1 1584958.7 0 0 0 1950373.1 471.3461_25.8 C02283;C03930;C08950 Glycyrrhetinate;Enoxolone;Glycyrrhetinic acid;3alpha-Hydroxyglycyrrhetinate;Gypsogenin M+H;M+H;M+H Multiple InChIKey=MPDGHEJMBKOTSU-WFJWTYAKSA-N;NA;NA 471.3461 25.8 3;3;3 471.7377_86.9 0 4746522.9 374424.4 0 0 0 0 0 0 1345526.4 1954915.7 0 0 0 0 0 0 1825847.9 2637827.2 0 0 0 0 3906100 0 3948814.7 3020589.1 5163479.5 0 7293700.2 0 0 364665.4 0 0 1545110.2 972967.9 0 0 0 0 0 0 0 0 0 576115.1 0 1503275.3 0 5209514.8 6483908.3 1449061.5 3337658.1 0 0 0 0 0 0 0 6609066.6 0 0 55730.5 0 0 0 0 1045294.3 6135612.1 0 0 0 1249183.9 1052696 0 0 0 0 2469322.2 0 0 0 0 0 0 63912.7 0 0 0 3099642.5 0 0 0 0 0 277026.7 0 6452546.1 4491268.2 1723527.2 0 0 0 0 0 0 0 0 0 0 0 0 6063645.2 0 4120638.3 5197753.7 0 0 0 4856420.5 0 1277189.4 549159.6 497188.2 0 0 10365711.4 0 0 3121438 0 615856.8 0 4419877.1 0 0 0 538944.8 0 619843.8 0 0 0 716244.4 2897433.3 1517160.8 6106869.7 4808120.8 2156545.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 57326.2 0 0 0 0 0 0 1937122.4 0 0 765974 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3251590.4 6098577.6 0 300803.6 0 0 0 0 0 791647.5 0 5215626.2 0 0 0 0 0 0 0 0 0 0 0 0 1418641.6 1076716.7 0 0 0 1009247.7 1793299.9 0 0 0 0 1066341.4 0 0 0 0 4380429.7 342001 0 0 720466.9 866243.7 0 7036518.7 0 471.7377_86.9 - - - - - 471.7377 86.9 4 471.9859_61.5 1113984 0 0 0 1649033.4 2418720.4 1621849.7 0 2249529 3927865.9 1614589.3 0 1874271.2 1404650.3 34078.5 1642483.9 0 3304392 1245235.9 2285152.5 886610.5 2116704.3 1671839.2 0 2192633.5 0 0 0 1776776.8 3091717.3 1524476.9 2995680.5 1215937.5 0 3953745.1 587627.8 639225.1 4774879.8 0 1742935.8 1854406.8 1384238.9 2118721 2320290.4 1514065 1174156.8 2209693.5 2687364.7 0 0 0 0 5244964.2 5522741.3 1352923.2 3102541.6 1214663.6 1687197 1938554.1 1513115.2 2294059.3 1768358.9 2088688.5 652252 1996945.6 2431678.3 3148688.3 784286 3185493.4 2597294.7 1383790.2 824152 1300718.4 2331812.2 2250286.5 3250018.7 990629.5 850813.1 1780081.5 2375568.2 2130867.6 1580745 4195634.1 1209349.5 1653318 1189414.7 1629290.6 1312868 1814078.9 952958.4 1928763.9 1289692.1 0 2283499.5 1634422.4 795945.2 1563291.8 0 0 0 0 0 1781178.2 2405883.6 3473230.5 1317967.5 1949597.9 2028323.2 1984856.3 2733716.5 1631199.7 1070054.1 1944695.6 0 2609348.6 1743105 1610861.9 0 923376.1 1591702.1 0 1217291.4 2371250.6 0 1849404.8 1874751.4 2766147.7 1333779.1 0 1183197.4 1008381.8 1256490.7 1887521.6 1896788.8 2450751.5 7265120.7 905934.4 0 1264705.5 1744280.1 0 2483830.3 2154833.8 798642.1 1379458.6 2548072.4 0 1689635.8 0 0 4652175.2 1157235.1 3302769.2 1106442.5 2632543.7 0 0 0 862065.5 2737623.4 3281001.2 2799766.1 2542564.1 1239861.3 3215552.4 1766226.4 1206903.9 1884544.4 4106501.6 902239.9 0 926352.6 0 0 0 1239716 2086837.7 1123380.2 1386215.1 2279779.3 1554201.8 780121.1 875034.7 1359380.4 1292592.4 1377974.6 0 515782.5 1089986.3 1931491.3 1451635.4 0 4506077.3 2123816.9 1396239.2 2007009 0 0 0 0 0 0 2163304.1 1488907.9 947270.6 988456.6 3321506.4 892471.8 1097559.3 1543466.9 2121791.5 3592552.6 2920578.8 1193572.4 2550592.2 2026856.6 0 1219695.3 2187733.1 1046292.2 2488813 3707753.1 0 3218725.2 1829141.5 2502312 1020929 1042767.3 0 2755496.4 1615454.8 1543993.5 2697288.7 1704929.1 0 1710563.7 2263078.2 218531.8 0 1822079.3 1764499.2 2863393.4 1334845.1 0 0 0 552614.6 471.9859_61.5 C00002;C00286;C19969 ATP;Adenosine 5-triphosphate;dGTP;2-Deoxyguanosine 5-triphosphate;Deoxyguanosine 5-triphosphate;Deoxyguanosine triphosphate;2-Hydroxy-dATP;2-Hydroxy-2-deoxyadenosine 5-triphosphate M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple InChIKey=ZKHQWZAMYRWXGA-KQYNXXCUSA-N;InChIKey=HAAZLUGHYHWQIW-KVQBGUIXSA-N;InChIKey=UOACBPRDWRDEHJ-KVQBGUIXSA-N 471.9859 61.5 4;4;4 471.9906_156.7 0 3014754.6 1654897.1 2286066.8 0 0 0 0 632644.5 0 1220515.5 468936 0 1034641.1 0 0 0 0 471809.8 0 0 0 0 0 0 2037443.5 1748287 0 0 0 1364904.5 0 0 0 0 0 467173.8 0 0 0 0 0 0 0 471246.8 0 468854.5 0 0 0 2553060.8 3282424.7 2540143.7 2965833.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 912843.3 1968709.3 2256798.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2174529.2 927866.3 2302777.2 1610753.5 791794.3 1030932.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1653438 0 0 0 0 0 0 0 0 0 0 0 0 361399 0 0 0 0 0 0 0 0 0 5217425.9 2679413.9 3825324.7 1984633.6 3728466.9 381494.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1827284.6 0 93009 0 0 85044.8 0 176819.8 0 0 0 0 0 0 83748.7 0 0 0 0 0 0 71806.1 0 1752028.3 1945089.3 2994235.1 1883348.1 1206160.2 1242994.9 294054.2 0 0 0 0 0 0 0 0 0 0 348668.6 0 0 0 0 0 294383.9 0 289749.5 5663490.6 2662600.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 904088.3 846123.7 895240.6 0 471.9906_156.7 C00224 Adenylyl sulfate;Adenosine 5-phosphosulfate;APS;5-Adenylyl sulfate M+2Na-H Unique InChIKey=IRLPACMLTUPBCL-KQYNXXCUSA-N 471.9906 156.7 4 472.1871_77.7 1040287.8 0 0 0 1084968.9 887477.2 759147.9 2910375.4 2530383 0 0 945382.6 480979.3 0 2873442 894643.6 732245.5 816540.1 811170.8 730574.3 476472.3 1193982.8 563242 0 1184878.6 0 0 0 0 0 720090.9 653907.4 2179252.8 0 1029436.3 2486993.9 0 2442308.5 1127480.6 0 6766285.8 559171.6 0 915851.3 854022.2 4307830.9 0 163035.1 0 0 0 626082.9 0 0 0 1449957.8 1911058.1 1017970.9 4684600.3 1080235.1 1178363.4 0 0 8042566.4 1955776.6 2367223.4 804865.3 909538.3 564054.7 1102337.9 0 913530.9 1056899.5 1364304.2 0 0 0 1232746 784153 0 0 1138649.5 3011037.4 798050.5 1107983.9 972551.8 905619.8 1163219 1258812.9 0 0 0 1207704.4 1040559.8 1606154.6 955693.8 0 0 0 0 0 0 0 1163848.9 848525 1195099.2 0 338526.3 441033.3 1625645.3 0 1701848.4 1136706.5 1845230.7 245753.7 4091950.5 1502423.2 603267.8 1074834.7 1045581.3 1506420 491407.5 767673.4 0 960518.2 55671.2 2545640.4 1223541.3 6746352.4 1722029.8 782121.9 0 1296568.1 0 1016175.2 0 1262664.6 0 0 2630108.3 1140566.8 1034901 535334.4 660487.1 0 0 0 0 0 0 0 0 321150.5 0 2082624.1 0 325319 0 0 1055248.8 0 1176367.8 0 230682 793193.2 1562684.5 0 3305720.9 2753275.9 993452.9 1393759.5 1246215.1 938400.1 0 0 635070.7 1391679.9 753973.1 1254164 233060.4 4600480.5 891785.8 0 1687918.9 0 0 1200207.4 1373205.7 766195.5 1179981.6 2620645.3 0 778513 967040.5 763961.8 3770600.2 0 0 0 0 731934.2 0 1291593.7 0 1073898.5 1406032.3 1316511.6 1209230.2 1475894.5 0 570028.2 4636240.8 552269.5 1284076.5 7456347.6 626178.3 1565919.5 0 1012937.1 1235280.7 1178494 1123135.1 0 0 1153109.8 2986112.7 1044990.8 0 0 931555.3 911592.3 1088630.5 1252250.2 0 0 923924.1 1865831.8 1134073.5 318080 3314216.3 847660.7 121934.6 914228.3 0 0 0 478468.1 472.1871_77.7 C12201 (-)-6-Acetonyldihydrosanguinarine;6-Acetonyl-56-dihydrosanguinarine;(-)-8-Acetonyldihydrosanguinarine M+2ACN+H Unique InChIKey=ONEHMWWDDDSJBB-UHFFFAOYNA-N 472.1871 77.7 4 472.3022_31.7 1050016.8 6585039.3 2767956.3 2636271.8 1855961.7 518651.5 8487268.4 3698383.3 2635691 907510.1 1088543.1 4801574.9 0 0 869743.2 4236372.4 796505.7 0 2126841 722875.1 1254789.5 11056410.5 9070463.6 2750974.6 0 2663778 2399284.8 3910532 2053960 0 1755007.8 2140785.6 532221.3 2848224.8 0 0 105449.9 2599774.3 18057734.6 0 2063731.8 88903 0 1059785.5 1088355.1 3287898.4 3461402.9 0 1821568 1982498.6 5754178.9 4287690.6 1418540.4 1164460 2250736.1 0 0 607626.9 2841266.3 1635774.1 3897069.9 5292672.6 3427764.1 4279366 4059536.2 5245324.6 1915191.9 5317153.1 0 1545088 3231564.7 3395432.1 4992884.9 673314.6 937565.2 1317911.9 9607734.4 9819385.5 258668.9 72448.4 97955.7 6768100 0 1102386.6 1026520.9 4594921.4 0 6020344.5 3678625.5 1053394.8 16509458.9 183462.8 5151924.2 3486124.7 0 5843638.2 0 1459798.5 1503745.1 6870990.5 6199604.9 1509672.4 3400818.2 5707666 5505341.1 8574512.6 0 0 952193.8 576408.9 607447.2 9980879.5 0 3400795.8 0 4619898.5 0 7521550.7 5574722.4 0 7321182.7 4562500.4 216841.5 1219310.5 191474.3 0 0 5062270.7 4061236 1377662.9 4761336.2 3947702.2 190.4 11167355.8 715672.1 3513883.9 5920059.7 1553048.4 10880056.1 2716882.8 4278204.5 498274.6 3651217.2 0 629158.5 0 743632.5 337424.6 7108589.5 4401437.6 2579680.3 1589433 16412021.2 1272264 2955188.5 3732341.2 2576598.8 4774282.7 3381320.7 1710721.9 1368579.3 2655368.8 1662559.7 2138902.9 1818563.6 0 1587100.1 0 3847436.4 7446014.4 3229127.4 6576470.7 2126802.1 2790334.3 1761854.4 1731268.7 1943389.9 2130675.8 0 1411538.7 1552860.1 0 1959933.6 1439769.2 8914427.8 2380215.4 1647386.3 2860516.9 1997816 4753251.1 4075475.1 2972172.8 20528340.7 2848732.6 1106558.4 2404375.7 2177458.5 2005608.5 3960063.9 8738011.6 2590867.4 1090434.8 2535981.7 2526941.3 5485368.4 11594940.4 5106314.8 1544294.3 6008982.9 2467775.4 3937970.6 1561276.3 0 4927678.5 1427007 5072499.3 2919512.7 3502101.7 0 0 625904.9 1174922.3 2384937.1 2504436.2 1551471.7 6433467.8 2443041.6 4740453.1 1367681.7 0 0 0 2957594.3 1240043.6 3611823.2 0 0 3140250.9 604244.7 0 6122185.2 0 2603345.8 1840283.8 2255693 9899445.1 3748432.9 472.3022_31.7 C05464;C05466 Glycodeoxycholate;Glycodeoxycholic acid;3alpha12alpha-Dihydroxy-5beta-cholan-24-oylglycine;Glycochenodeoxycholate;Glycochenodeoxycholic acid;Chenodeoxyglycocholate M+Na;M+Na Multiple NA;InChIKey=GHCZAUBVMUEKKP-AHBZRTSYSA-N 472.3022 31.7 2;2 472.3418_25.8 0 0 0 0 905894.8 1198775.2 0 1295841.2 1946301 3293461.7 889642.7 2039417.4 1899651.9 599028.1 4129782.8 0 433124.2 2238196.8 0 3480125.4 572942.4 2100663.9 7436958.7 0 648699 0 0 0 3092484.7 1468426.4 0 1344412.5 1197893.8 0 1015654.5 567989.6 522144 761827.4 0 5341603.1 0 1915802.8 3979899 3068524.7 5305154 2592212.9 589429.9 1852903 0 0 0 0 0 0 5287111.7 1040339.4 2275443.3 0 2206172.4 1386923.4 0 0 2136527.2 5569909.4 0 2123610.4 1747744.4 0 2239239.1 323804.9 0 1154282.6 0 496444.4 0 0 0 0 0 1277539 1136784.1 1058610.4 1178679.7 1884281.6 446749.9 2226056.2 1549057.4 853744 303274.8 2140782.3 0 0 0 4810415.9 3238971.4 0 3923217.7 0 0 0 0 0 0 0 479206.9 0 748548 4362326.6 0 1939794.3 4510253.5 0 6310243.9 0 89792 0 3695425.6 0 447484.9 1442023.4 3259245.3 0 1007408.8 0 2878810.8 2702602.9 2283982.3 1292491.1 0 290453.3 0 1815987.3 3793587.6 2062042.8 0 4618303.9 1225800.3 0 0 0 2334295.3 1671482.5 963020.2 1349207.3 2827744.5 1476614.2 0 0 0 0 0 0 0 2642073.5 1933225.2 36165.2 0 0 0 989509.3 2535405.9 0 0 0 5364693 4969045.7 761759.9 1197252.4 0 0 0 1275647.9 1005520.6 0 0 523485.7 0 1578163.3 5077794.4 3133850.5 429750.3 4944790.1 1092196.9 708838.9 0 500154.3 2859436.9 0 3683171.4 0 0 0 0 2303380.7 2406467.1 3978688.3 0 0 0 0 0 0 2491082.2 1499479.5 2879705.3 3206888.2 0 0 2349970.5 0 0 0 7774065.9 0 0 0 2245187.8 0 3059165.1 2545494 1665346.9 673727.5 0 0 0 0 0 0 1429770.2 1459876.8 740915.1 1035345.7 4098922.5 1791008.8 0 1413437.7 6540310.3 1117044.4 1424993.9 768662.6 0 0 1078388.9 0 0 0 0 472.3418_25.8 C18830 Ethyl 3-(N-butylacetamido)propionate;Ethyl butylacetylaminopropionate 2M+ACN+H Unique NA 472.3418 25.8 4 472.3999_25.4 0 0 0 603453.8 763055.3 2217265.1 0 0 0 1110323.5 0 0 4753853.8 0 785314.7 0 72661.3 1523036.4 0 0 0 359648.9 0 0 260289 0 0 0 707042.7 994243.6 343418.2 0 0 0 351416.8 0 0 0 2202638.5 3437636 0 0 527240.7 0 1840354.5 673703.9 0 2286970.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3854589.8 606585.6 0 0 0 0 0 0 1122314.5 0 0 0 0 0 227365.1 1531003.2 0 549118 0 0 1715122.7 0 946674.9 0 1387889.4 0 0 299578.1 0 0 1058370.3 234773.2 551993.6 0 0 0 0 0 0 0 0 0 0 0 392986.7 0 0 0 638811.7 0 0 0 0 0 0 0 553288.3 0 0 0 1829716.4 781674.7 0 0 0 0 0 0 0 0 146180.8 3039775.3 1350534.8 0 0 0 0 2662233 1000495.2 2415543 1389659.3 1259205 0 0 0 0 0 0 0 558841.1 0 0 0 0 750226.7 744988.9 0 0 0 0 0 38378.5 140357.4 1759458.6 1699239.1 0 812378.3 0 848118.3 0 0 0 1098629.1 1588317.3 3116524.7 0 4443161 338281.9 1032691.3 726118.3 0 0 2623256.8 0 0 0 0 0 0 0 1774345.2 0 0 0 0 0 0 0 831435.9 1297352.6 0 0 0 0 0 404409.9 1332436.5 1422781 0 0 1113878.1 0 0 6584396.2 0 1493772.7 1284130.8 618107.2 0 0 1690924.6 0 0 0 0 757298.7 894904.2 808786.9 0 0 0 2779161.2 0 0 0 976860 774656.2 1289997.4 1304625.1 0 0 0 0 472.3999_25.4 - - - - - 472.3999 25.4 4 472.5759_57 0 14142636 2443813.2 2279914.8 577398 2860494.5 2077136 464069.6 703547.8 0 631381.6 450005.2 1207755.8 0 193625.1 473169.4 5452277.2 0 3658578.6 1506081.8 3301854.1 0 6087612.7 642460.2 0 2742092.1 2754276.8 391923.9 2128211.7 7107424.9 312206.9 293538.5 222570.9 1668448.5 1770791.1 1085445 3534918.7 1680365.3 235327.5 0 3114400 10473735.9 3512453.3 6042739.5 0 7677535.4 5030112.7 0 3007881.9 3153154.3 11768308.2 6484675.7 1550094.1 1537105.3 0 5691281.9 0 891382.7 1617506.5 1307974.7 955937 3146035.4 977792.8 514729.5 4246638 2197655 670748.2 782368.5 6318915.5 2365698.2 2965912.7 760069.4 1764428.4 834425.2 2595003.5 1941392.2 1005487.5 992632.2 800060.6 5980595.7 2138733.2 1094548.4 3351190.7 843095.1 8178318.2 16773003.4 4712221 3297887.9 786615.4 2666283.7 1305420.2 4862287.4 1502356.7 13101188.6 2802798.5 541413.1 915232.1 2398897.4 2489686.7 10143452.2 9944308.9 1820043.3 2042195 2083839.7 0 1931356 0 0 885238.3 1610831.8 5159286.7 1289836.1 7506529.5 630900.4 8227613.4 0 890141.5 0 521436.1 272547.4 0 1200593.6 728064.2 1964833.3 1081169.2 5120852.3 9716591.7 2538744.5 3972261.4 219609.6 2881681.2 10382715 1004605.9 1367160.4 11673155.7 676607.6 0 0 0 3185557.5 0 3529222.6 530864.7 334544.8 4805918.2 0 881832.9 944144.7 8383037.2 8276608 4226721 7513963.5 0 0 1022886 0 0 0 1263422.4 1760328.7 0 2694352.4 9693654.5 523756.2 1068756.2 6657238.1 0 0 1428617.8 3901611.8 608472.2 2820850.3 0 4777553.6 6062319.7 956360.1 2307409.2 691357.4 0 933831.8 423108 1531769.1 0 4476787.1 0 0 0 618164 1097145.4 0 1062686.2 1378452.1 869879.3 0 477269.6 0 6052709.4 769798.7 13947223.9 9028069.2 3069609.1 2584853 0 0 1116368.4 1007727 1726125.6 1634578.2 3697744 689457.9 1202151.6 4454575 1307695.6 1048370.2 1049629.1 0 0 0 959874.2 0 9701478.1 0 2405388.3 2744448.3 0 7645648.9 12511791.3 0 0 1186629.6 0 0 1543460.5 663597.8 0 590108.8 488938.8 9925027.9 0 1092034.3 0 0 533209.8 3058358.3 3183969.1 10252565.1 824102.6 472.5759_57 - - - - - 472.5759 57 4 472.6711_57.4 0 7900580.1 2964614.8 3193796.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3266806.2 3421901.5 0 0 0 0 3431446.6 0 0 4249078.8 0 0 0 0 0 0 0 0 0 0 0 0 0 3039502.3 2686808.7 7003152.3 7718221.5 2898087.1 3277771 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2541426.5 2350084.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3127028.1 3628867.7 7134207.7 6744339.3 3858633 3502453.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1431097.3 0 3738865.1 0 0 7370599.6 0 0 0 0 739898.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3086726.6 2581126.2 6812555.7 8174301.7 4592740.9 3694360.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3414243.5 3757190.2 0 0 0 0 0 0 0 0 0 0 0 0 0 1895723.6 7518435.5 0 0 0 0 0 0 2651901.8 2709150.2 7343467.3 7158539.1 2785485.5 3218469.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3005031.2 2863700.6 0 0 0 0 0 0 0 0 0 0 0 0 4519844.5 0 0 6391012.1 0 0 0 2428994.2 3605545.5 6889830.8 0 472.6711_57.4 - - - - - 472.6711 57.4 4 472.7707_58.8 0 1353569.9 2210092 2378082.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3555038.8 1624095 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2037799.4 3130793.7 1510525.5 2056165.5 2153802.8 2050301.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1078654 1551305.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4106811 0 0 0 0 1454275.4 701638.5 910790.9 1158774.9 2871430.2 1451823.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 905506.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 774476.9 0 1334729 1160762.3 0 0 0 0 0 0 0 0 618982.3 0 0 1450051.1 0 0 0 0 0 0 0 0 0 0 0 0 1631502.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3395563.9 0 0 915050.9 5012236.8 1392720.3 1177868.4 1744359.2 4084589.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1084674.5 1297702 0 0 0 0 0 0 0 602989.3 0 0 0 0 0 0 0 0 0 0 0 676702.3 2820312 1305305.5 0 472.7707_58.8 - - - - - 472.7707 58.8 4 472.8263_56.9 0 0 705951 2463092.3 0 0 0 0 1322297.3 0 0 0 0 0 0 1483645.8 0 874186.6 0 0 1271094.8 0 0 0 0 551382.9 958022.9 0 0 0 0 0 2902191.5 0 1496039.7 0 3680770.6 1483968.2 0 0 0 0 1693376.2 0 0 0 282495.9 504019.2 2540698.9 8739094 0 0 0 486039.4 0 0 0 0 0 0 0 0 0 0 0 0 1190755.1 0 0 0 0 1424431 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 742229 0 6778965.7 0 1995401 438036.6 0 2270506.1 0 0 858104.6 0 0 0 0 3097590.2 0 0 0 0 0 0 0 0 779765.2 0 0 0 0 0 0 555848.8 0 685178.2 7801804.1 1080148.7 0 0 0 599943.2 0 0 1332168.3 0 1316740.5 0 0 0 0 0 1341419.4 0 0 0 2263519.3 0 0 0 0 0 0 0 0 1721039.9 728361.8 0 0 0 0 1453730.1 0 6054171.1 0 0 0 1322776.8 0 1207868.6 2529396.6 0 0 0 365786.2 0 0 0 0 0 0 0 0 2407619.9 0 0 0 0 0 0 0 0 0 2852002 0 0 0 0 0 0 0 257650.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2122015.1 0 0 0 0 0 0 0 0 0 0 0 0 487450.8 0 2306659.8 0 0 0 0 0 0 0 0 0 3813037 0 702311.4 0 472.8263_56.9 C18958 Bromocyclen;Bromociclen M+2ACN+H Unique NA 472.8263 56.9 4 472.8552_58.8 177435.1 1031299.8 2594392.2 3102176.6 257174.3 0 217214 0 201423.6 779978.5 0 2107238.7 156429.7 0 92725.6 0 877571.9 0 0 407346.1 1543692.2 0 0 0 243219.3 1287281.4 1462223.2 2366465.4 1964268 1249731.9 0 338000.5 1847323.9 0 0 0 2701046.7 0 0 1059129.7 4141883.4 0 0 1263482.6 0 3802899.9 1045522.2 1789963.2 1806929.3 1186241.3 1267060.1 1397119.5 1809157.8 2129532 356417.3 1347146.9 219365.5 136009.5 0 0 3009495.1 236156.2 357113.6 0 0 846085.8 0 0 361921.5 358818.5 1234736.7 1074508.3 1994374.8 944712.2 1671704.1 1829537.5 0 0 1218758.9 0 1291288.4 0 0 1367487.5 0 698790.3 5820195 381497 0 1389231.2 383172.4 62710.8 2814218.9 939998.6 1128389.5 0 2086676.7 1040340.1 1114502.2 1225695.3 900811.8 1447914.8 949482.9 0 656919.3 912494.3 1250033.5 1318230.3 446061.9 3249844.6 1131214.5 0 0 2875561.5 1820146.4 670502.7 988781 2201948.8 2157853.9 723391.5 0 532186.7 584203.3 1929889.2 666109.4 1605613.6 7441365.8 0 0 428355.8 539147.4 1988494.4 836232.4 930299.3 2046052.7 947418 0 0 492307.9 0 0 845071.8 560825.7 515445.9 589394.3 0 1497176.5 1623127.5 1172864.9 1450848.4 2521477.9 223109.7 0 937692.3 0 0 582702.5 0 1854951.5 1249302.5 1481549.9 2238672.3 1182107.5 830357.9 3119043.9 758451.6 1152230.7 1399346.4 417872.4 0 3397234.7 0 645016.3 1304865.1 703170.8 0 83141.4 1110963.6 363726.4 1539585.2 243182 590473 141554.2 818515.5 2195015.2 2830952.3 3705964 1533675.2 0 733516.6 463188.1 3200901.9 681456 498295 0 0 2103652.7 2693292.3 117439.7 3275463.2 2027801.1 1473559.9 446595.9 1831736.1 0 0 2913702.3 0 2754.4 499444.2 873319.4 0 1034192.3 43768.6 1345710.3 1033115.8 1999604.3 507362.5 1122659.7 867959 955656.3 5402279.9 1701942.2 2476123.5 0 95844.1 0 0 0 197474.2 0 1851506.8 1099544.3 758046.6 0 1429606.3 881745.9 0 1914289.2 606702.7 1271362.7 575464 1990733.1 1867002.6 624440.7 511343.7 0 472.8552_58.8 C15956 Thermozeaxanthin-13 M+H+NH4 Unique NA 472.8552 58.8 4 473.0364_58.3 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 3397886.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5250223.7 5470171.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3655694 4628005.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1482747.9 3878433.3 0 0 0 0 0 0 0 0 0 1914803.1 2375957.5 0 0 0 0 1728162.2 0 5697698.3 0 2300169.7 3526805.4 0 0 4118641.2 0 0 0 3017538.7 0 0 2146035.2 0 5353901.6 3775010.5 0 0 0 0 0 2165294.1 0 2383115.7 0 0 0 0 0 5166732 2384867 4650091.4 0 0 2445312.9 0 0 3268992.5 0 0 0 0 0 0 0 0 0 0 2279860.9 0 2575917.4 6050480.5 0 3258807.7 5163699.4 0 3323198.8 1642531.3 0 0 0 3446425.9 0 0 0 3316237.7 5082848.4 0 3579546.2 0 0 2388703.8 3632127.4 5342567.5 0 2840099.5 0 2631746.3 0 2172968.4 2706291 0 4006117.1 3027475.6 0 3541748.7 0 0 0 0 0 0 3682810 0 0 1099402.5 0 0 0 2872309 0 0 3542708.4 0 6745481 3599395.1 5011790.1 1650240 5611392.3 0 4009329.3 2282611.2 0 1641980 4463633.7 2589798.9 0 0 4238454.9 4041519.2 3259870.1 0 2215002.1 1942730.7 0 2754000.6 3732562.1 0 0 3180696.2 0 0 3240656.7 0 0 0 2077577.3 473.0364_58.3 C06641;C14611 Bis(4-chlorophenyl)methane;DDM;1-Chloro-2-(chlorophenylmethyl)benzene 2M+H;2M+H Multiple NA;NA 473.0364 58.3 4;4 473.0657_103.3 0 0 0 0 534382.6 407602.8 0 0 408599.1 0 0 0 0 0 0 0 0 0 0 0 238048.5 392216.1 324740 0 379944.9 0 0 0 0 464792 0 579477.2 0 322813.2 0 0 0 441590.9 0 352354.7 682237.6 0 375602.6 646684.5 716476.2 615911 597410 0 0 0 0 0 0 0 472843.5 646185.7 450664.7 290986.7 804723.9 449900.9 565484.4 409334.7 757636.3 472230.3 471667.6 572142.9 576613.4 439031.4 689791.9 521169.6 348579.5 405341.8 172912.4 495886.2 0 0 430786.8 597697 424437.8 481098.1 275463.3 575009.1 768522.1 402949.1 432065.3 264343.1 0 711478.5 0 508119.9 525235 0 0 648591.7 0 0 410386.3 0 0 0 0 0 0 0 0 439344.3 414707.1 0 712885.9 0 0 444591.3 0 381975 0 0 0 0 0 0 351596.9 0 0 0 0 0 790013.2 0 0 333222.2 362210 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 714677 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375232 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 538028.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 698225.3 326743.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 565825.2 0 427940.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 473.0657_103.3 C02153;C07456;C18563 Glucotropaeolin;Glucotropeolin;Benzyl glucosinolate;Isosorbide dinitrate;Bensultap M+ACN+Na;2M+H;M+ACN+H Multiple InChIKey=QQGLQYQXUKHWPX-XNTDXEJSNA-N;InChIKey=MOYKHGMNXAOIAT-JGWLITMVSA-N;NA 473.0657 103.3 4;4;4 473.1771_47.2 0 3290744.7 0 0 5213406 0 0 2790350.2 4127101.3 3639162.6 4056190.3 8167254.6 5143451.3 2400115 0 2003074.4 3020430.9 12979884.1 5242118.1 2939524.7 0 958432.4 0 1938793.6 0 0 0 15597664.4 0 915497.1 0 3498816.7 0 0 4250427.1 0 2432913 0 0 12645475.7 6018825 2760691.1 0 3238850.8 2112718.6 828809.2 1428360.9 6237772.5 0 0 9220089.1 12501715.7 0 0 1059196.8 0 1075264.2 0 2900390.4 0 4165277.2 8274093 0 3672448.2 5126592.2 0 3775582.7 0 3296585.1 1099360.2 0 0 0 1958920.8 0 0 3707753.6 2075891.7 0 0 0 0 4052244.9 3052937.6 5521993.4 5699626.9 2199336.1 4657532.6 0 11752466.5 0 0 0 104342.3 1026683.8 0 0 0 0 9544761.9 3600087.2 0 0 0 0 0 0 1084000 0 0 4195188.9 1965881.5 8665959.8 0 7678659.7 0 0 2000095.6 3282033.2 0 0 0 8951968.9 0 2821054.9 3113248.1 2496697.3 4485605.8 3965931 0 0 1141098.6 6276965.1 2354897.4 4518656 3786398.8 0 0 0 0 2836774.5 1874518.4 0 0 5533670.6 4829294.6 0 0 19594094.5 11881345.7 0 0 0 349435.4 0 1855896.1 0 6696976.2 0 17510413.4 4235067.6 10001415.8 0 3041426.3 3272282 5668458.2 2531850.2 3300944.4 0 0 3275958.9 3915094 1778734.5 0 0 0 4024512.3 4851677.5 6461736.4 3564015.3 0 2171342.7 6233321.4 3473469.6 0 6160645.7 1800843.8 0 2517358.4 595193.4 12114189.2 5023872.1 5243842.2 0 6107978.7 1199444.7 0 0 5167749.3 10231627 0 0 2308238.6 6727196.8 718718.3 5462077.7 0 1875218.4 8141151.1 4831390.3 716076.6 1896605.2 12945741.5 3469742.4 3546926.2 5071045.5 1536355.7 9537079.1 4296774.9 1358528.1 5392328.4 0 0 0 3352887.5 10639899 3518464.4 0 752816.6 10270326.5 4964039.8 0 2232075.7 0 0 5487766.8 1264889.6 3830383.2 0 5768867.5 3793896.6 1645717.2 9196079.9 0 0 5628775.9 0 473.1771_47.2 C18681 C1-C9-Glycosylated UWM6 M+H Unique NA 473.1771 47.2 3 473.2395_30.7 0 0 7343241.9 4568138.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6299174.5 4524310.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3851424.7 4260155.6 2940199.9 2749497.5 5027616.6 5308233.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5006211 5951795.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3996361.8 3169830.1 3254049.4 4253552.2 4074112.6 4535734.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3416417.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 852143.1 0 0 6182232.5 6042910.8 4303324.8 4478474.4 3306401.9 3078682.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5805945.8 3669925.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1847301.1 0 0 6211583.1 6363320.7 0 2369607.5 4415692.3 5489908.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5112431.5 4064258.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4298925 5581425.8 0 0 473.2395_30.7 C11075;C11573;C11574;C11575;C11723;C17859;C19798 Carbetamide;68-Di-DMA-chrysin;68-Di-(33-dimethylallyl)chrysin;68-Di-(33-DMA)chrysin;6-Geranylchrysin;8-Geranylchrysin;Hexobarbitone;Hexobarbital;Atractyloside B;44-Diapolycopenedial 2M+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;2M+H;M+Na;M+2Na-H Multiple NA;NA;NA;NA;InChIKey=UYXAWHWODHRRMR-UHFFFAOYSA-N;NA;NA 473.2395 30.7 4;4;4;4;4;4;4 473.265_30.8 0 0 0 0 629876.4 1329793.8 0 696328.8 871766.2 636354.7 738772.1 1102732 8556826.4 998720.2 788384.2 645613.7 926537.5 0 0 1122283.3 0 687215.9 1193384.4 1266380.5 1184377.8 0 0 1349031.7 1385898.1 1002118.8 1175762.8 0 0 809315.2 0 559333.4 0 703616.2 735072.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 978900.6 0 1274401.3 0 0 0 0 0 0 0 0 0 0 1798231.9 0 0 0 0 0 0 6731029.7 1218491.3 835570.3 1018999.5 1364739 821607.4 810429.1 385882.7 0 0 1618396.1 636874.9 3754939.6 860024.4 0 795322 516626.7 0 0 462399.6 0 0 0 0 0 0 0 20508.8 0 2110481 124641.7 110969.6 1723719.6 1123714.9 0 1498659 715068.7 385667 0 0 0 1780268.4 0 0 1104138 0 16981 0 0 0 0 154539.8 0 765286.5 224714.9 0 5815589 2568013.3 942543.7 2015441.6 1559153.9 0 699533 5443662.2 309499.6 536120.7 989815.5 2344400.8 3278956.1 732170.6 0 0 0 0 0 0 0 409335.3 1008255.7 2152530.2 1468112.6 2421731 2842751.3 1255848.2 635533.3 877888 0 206257.2 623580.4 0 0 0 430610.4 238599.8 612570.2 1728559.4 760158 0 0 0 0 1385088.2 0 438612.5 0 657482.8 4465745.2 0 2149827.1 1171073.1 1387192 0 6584037.6 56397.2 0 235732.2 0 0 0 2919217.6 0 0 0 0 0 0 0 0 0 0 421897.2 0 0 0 0 0 0 0 0 0 0 0 0 1258424.3 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 0 473.265_30.8 C03577;C08148;C08771;C09250;C09491;C10690;C17051;C19900;C20197 20-Hydroxyleukotriene E4;20-OH-LTE4;20-OH-Leukotriene E4;Hydroxyprogesterone caproate;Primolut depot;17alpha-Caproyloxypregn-4-ene-320-dione;Neoquassin;Usambarine;Laserolide;Megaphone;Picrasin D;12-epi-Scalaradial;Prostratin M+NH4;M+2Na-H;M+2ACN+H;M+Na;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2Na-H;M+2ACN+H Multiple InChIKey=BJRMBXPQAMDCMG-QHZDNRHLSA-N;NA;InChIKey=BDQNCUODBJZKIY-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA 473.265 30.8 4;4;4;4;4;4;4;4;4 473.3068_31.6 718869 2609406.9 4797509.3 837004.6 0 0 1728793.3 711148.1 0 0 0 703810.2 0 0 648361.6 1418291.2 0 0 0 0 0 1832096.1 2201394.9 261125.4 0 1545959.8 407413.4 537559.7 0 0 0 0 0 1048088 0 0 0 1384786.2 4125645.3 0 0 0 0 0 0 0 0 0 0 0 978669.7 0 0 0 1212425.5 0 0 0 0 0 0 0 0 1992377.7 0 0 0 2083809.1 0 0 0 0 0 0 3958522.9 0 1693929.5 1427741.5 0 0 0 1593368.8 0 0 153353 856434.8 0 1318394.3 169491.2 0 3422014.6 0 678410 0 0 1029682.4 0 1111924.7 1082634.2 1449635.3 0 0 0 1451851.3 0 1595850.2 0 0 0 0 0 1633872.8 0 439816.5 0 0 0 1366859.7 783459.3 0 665635.3 0 0 2511517.5 0 0 139332.6 3959441.6 563722.4 0 1040199.5 943885.9 0 1678031.4 0 2955519.6 400434.9 0 2081993.9 2214247.3 699521.3 0 1318097.7 0 0 0 3782775.3 0 1004319.1 848768.3 1700981.8 633032.5 5819520.6 0 0 963043.3 684343.8 1100754.3 977087.9 0 0 681943.1 0 535410.4 430297.7 0 0 0 904743.6 2194539.5 1384257.5 1719973.8 614020.3 1514062.2 0 0 0 0 0 0 0 0 449710.9 0 2311268.8 3002499.9 0 0 0 1251811.7 1261965.2 0 5908340.8 898073.7 0 859742.1 642860.2 0 1131006.6 1444262.2 390241 0 535051.8 0 214720.3 2127044.7 611428.9 0 0 0 2163087.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1763418.7 0 0 0 1467338 0 0 0 0 0 0 0 0 0 2561018.2 0 0 2037433.7 0 473.3068_31.6 C14186;C18768;C19106 Prometon;24-Bis(isopropylamino)-6-methoxy-135-triazine;Terbumeton;Secbumeton 2M+Na;2M+Na;2M+Na Multiple NA;NA;NA 473.3068 31.6 4;4;4 473.3186_18.4 1828587.7 4661556.8 894369.5 859555.8 2255530.3 2085085.8 3815216.3 2181249.4 3890386.4 1222858.4 2262455.2 1905451 2699088.2 2801386.4 2926443.5 2543883 3047170.9 3562146.3 2259307.2 3353053.7 3512156.1 4130282.7 3895043.4 3890899.7 3524558.6 952176.1 886310.9 2506337.2 2450364.1 3304124.3 1874038.9 3780886 1902900.5 7236496 3665563.4 2205882.2 6377651.1 2961787.1 1926317.4 5017734.7 2098416 4160348.9 4736618.5 5285510.7 4056656.8 3753643.7 4232802.6 3549585.8 0 0 3134168.4 0 0 0 2127543.2 2487179.8 4419797.1 2782455 2478328.1 4078018.3 3214122.5 2210510.3 2399592.3 2429619.5 3225954.3 5988478.6 2180895.2 3516964 3812624.3 2958257.9 2658852.3 4094894.8 2530844 3117390.7 3601255.9 0 5647826.5 2084462.8 5043461.1 2489311.2 2830124.7 3077802.7 3194779.3 3219669.5 3795216.8 3698850.8 4847100.4 3273568.8 2186330.1 4194036.1 3564283.3 4159089.5 3230449.8 4697824.4 4925851.3 4406955.9 2802567.8 0 0 894969.9 1887589.6 292823.7 277610.4 2845353 4290701 3949154 4029166.4 3114435.8 3420358.3 6666593.6 3456240 3204089.3 3719112.6 3166391.9 5817051 3688811.2 3224531.6 2791419.8 3149684.5 4201534.3 2591912.6 6194531.9 3883821.5 1606137 3039614.4 6453955.7 2882387.4 3121896.8 3723912.7 4326956.5 3562725.5 3255487.3 4888238.4 4427741.6 4457349.3 2855211.4 4065347.5 589076 3522258.5 4315521.1 4318798.8 4430981.2 2868865.3 3016134.4 4321662.5 4094961.3 307177.1 0 1636205 664417.4 0 0 2602048.9 2213939.2 2028030.1 2146497.6 3172096.6 2828710.9 3078925.5 4473180.3 2577021.8 2841202.8 2840533.1 4142412 2661769 3659914.8 3886246.8 5250402.1 2570426 4252794.2 4020601.3 3084118.8 3218781.5 0 1804615.5 2947968.2 4476540.3 3211861.4 4441012 3363475.8 3243242.3 5981156 4755223.2 3899672.2 4379768.2 3370118.3 4471162.7 4855322.2 3474716 4469843.1 3257618.9 3754135.5 4331865.1 3882150.9 4872097 3914330.8 0 0 2852988.4 0 0 0 2268325.1 3897010.2 1479405.6 2436152.9 2479857.8 2948489.4 3553139.4 3321264.8 2675102.9 4008383.4 2249027 2391885.7 3076597.2 5354194.9 3584134.2 2416756.5 4036339.3 2178114.3 4028022.4 2988609.2 0 0 3135668.1 4426596.4 6953734.4 3629637.4 2934450.1 4236850 3205071.1 3865153.6 3240293.4 4304938 0 3206715.2 2066625.4 4392071.5 2767989.3 4028117.2 3736210.1 3155963.3 1875330.8 0 0 3608736 8660713.2 473.3186_18.4 C10829 Veratramine M+ACN+Na Unique NA 473.3186 18.4 4 473.3458_24.7 0 0 0 0 655535.4 2688551.3 0 682959.1 0 1442350.6 1197052.1 0 1357595.4 1447378.5 576938 0 0 736474.6 723711.2 538498.9 0 0 0 3463055.9 0 0 4222784.6 0 537567.8 654925.9 2288292.3 896373.9 0 0 961350.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1515414.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1344581.9 0 1682465.8 1401817.3 0 1896441.6 1086301.4 460854.7 2500190.9 0 1029660.9 403927.2 351009.4 398411.6 0 0 0 0 501507.7 0 0 0 0 0 0 0 0 0 0 5279403.4 923400.4 801717.5 0 730042.1 867277.3 1157306.6 1074034.8 0 0 0 0 799733.7 0 0 2905612.3 0 0 0 673730.8 844436.6 0 0 0 0 0 0 927162.6 1164183.3 698420.7 0 1383763.9 0 0 0 0 1599563.2 1665874.1 806720.7 534382.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 488721.4 1243633.2 948438 3440934.2 0 3635205.5 958341.4 0 0 0 0 0 0 0 0 0 0 0 0 0 409336.8 0 845460.6 1170128.3 0 0 0 0 0 547733.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3374500.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2387623.7 0 0 0 0 0 0 0 0 0 0 473.3458_24.7 - - - - - 473.3458 24.7 4 473.3627_26.1 608509.4 4866191.5 8661248.8 0 2417334.2 7359105.8 6375813.9 5690111.3 8609701.4 7716875.9 2001618.1 6735701.9 1622636.4 0 4801308.2 5630463.4 2391746.6 4532129.9 3523368.9 5333345.9 8825034.5 8783243.4 5941109 2857302.5 3918964.6 4080223.3 0 3881212.3 8322400.1 1337770.5 3015446 5936925.4 7066085.3 6287372.4 976915.3 4542308.5 5351768.5 4604422.5 2898301.5 4701846.9 4538063 7713729.1 6908011 3363008.6 5105150.5 6644061.3 7894737.5 2988433.1 29386187.9 0 11279110.5 2747364 0 0 4581835.4 4419679.9 4346861.8 4145371.4 4362137.6 5276960.2 3023125 5580818.7 4840514.3 3580755.6 4328847.6 6703176.7 8859103.8 4836818.8 5583094.1 4281529 5011794.2 4962197.4 5291663.4 5232651.8 0 0 3781600.5 5555586.4 6005622.5 5734069 4046803.3 4836774.5 3655371.2 4550316 5718244.9 8345114.7 6175247.6 3231764.9 5440609.6 3896621.1 4189045.4 4935356.1 4485939.8 4710747.6 5249232.2 6214817.1 7828310.1 0 34607929.7 3803901.3 0 0 0 4235989.9 10044935.2 6885056.8 4366376.7 4068915.7 6229122.1 5590366.5 2628201.6 4706690.8 4375642.6 1856811.7 7173588.1 1414886.4 8367585.8 3535071.2 4284161.4 9993081.6 1668517.9 7081856.2 4885850.7 0 9144127 9841980 4882853.7 3367769.3 4072225.1 3937289 1172801.3 12307886.3 4454750.3 7469815.3 1460179.2 6325091.6 2762120.2 0 7094849.6 4361547.3 6489120.6 2227478.9 779930.7 2164058.6 6281302.5 7165625.6 0 0 22840160.3 0 321757.8 9701684.7 11905141.4 0 6859679.2 449441.5 3225373.4 6167388.2 4289060.3 3456236.3 6256316.7 5316068.2 4807257.1 9488653.2 107027.4 10145621.7 11306399.2 4667017.9 5753316.9 1647212.6 7285377.6 9994167 6166580.7 0 0 2279847.5 7147770.1 1869600 3540965.2 4709040 7131138.2 4457459.3 4293540.3 4204204.7 5447686.1 608641 6446558.9 11195169.3 0 3347595.5 4755609.4 1529090.9 17632290.4 7423070.4 6812378.6 2488815.6 10517852.1 0 5791087.7 0 0 0 6677582.3 13591478.7 6223483.5 7798045.5 6333270.8 4406156.4 7210670.5 1497541.3 6130690.9 7027671.8 6959223.4 4747485.4 9058332.6 833456.6 16010297.3 1523410.4 2164191.4 8845961.5 10985915.9 6158654 0 0 9188805.9 5149957.5 0 6203470.7 2042056.7 5162076.6 3899315.2 4863077.9 903901.9 1569336.3 0 4156614.5 2864997.9 5592989.1 3993803.3 4683275.6 3211021.9 9817969.3 5293792.2 0 0 4263099.3 0 473.3627_26.1 C08808;C08942;C16912;C16939;C17067;C17070;C17460 Gratiogenin;Echinocystic acid;Alphitolic acid;2alpha-Hydroxybetulinic acid;Crataegolic acid;Masilinic acid;Siaresinol;Siaresinolic acid;Sumaresinol;Sumaresinolic acid;Alisol B M+H;M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;NA;NA;InChIKey=MDZKJHQSJHYOHJ-LLICELPBSA-N;NA;NA;NA 473.3627 26.1 3;3;3;3;3;3;3 473.956_66.9 27486036.9 52607813.9 40139085 36766503 30909241.6 37552840.6 40302329.6 49928045.2 30123826.6 28408666.4 26251851 24713918.2 30922130.2 33483799.9 36425491.2 35186057 39162039.8 39176977.7 24463536.8 47551675.7 29171787.9 40008787.5 36087760.5 34649736.4 36905932.9 39365172.7 28416094.5 22708176 49238401 31227667.7 43076343.3 51034203.3 31744334 20509477.6 34461834.4 32962899.5 40954301.5 35984567.5 41855065 32825070.2 22750174.7 21343205.3 39188306.8 42493533.2 25588063.7 38035645.8 44949776.2 42778676.4 37360607.9 35665810.2 53589085.7 54675163 43024849.2 45703066.2 33851577.8 33983528.2 32848350.3 36279663.5 29625590.9 50679197.3 42961606 32403782.8 37642811.2 33167335.3 43400952.8 33079428.1 51472015.8 28857369.1 26602813.7 35845145.7 30277751.1 31471965.8 34743312.2 33663962.5 40991567.8 40052359.6 28751351.1 36969652.5 48826558.3 28559739.9 49127461.2 38158202.9 33928685.8 28792784.1 28578974.1 49209625.3 24472596.7 24715200.8 49274018.9 26040139.1 26699920.1 47237571 33791462.8 21818329 32874220.2 43123441.3 38678317.5 33792648.3 32536114.7 51600808.7 51933175.2 37764414.1 36973425.1 32656957.1 34203212 36494741.3 28045068.5 37669614.7 35636308.4 28091885.1 32337450 37999980.1 43354540.3 40834431.4 30070815.6 28089037.6 32115110.9 25701596.3 33075245.1 33200494 41238383.5 42816423.5 37578812.9 38017770 25964346.3 25985852.9 24615542.8 37969517.8 29986841.3 37426345 28738314.8 30776540.2 44796066.3 38456428.3 31475541.9 29290607.8 29124613.3 18921416.3 36170228.7 37978457.5 45934414.2 26092791.3 44333117.4 37564693.8 47626433.6 48196819.1 37186794 37908347.8 68588878.1 49262507.1 37918177.6 22215647.9 48232506.3 25576382.1 23197743.8 27822069.9 34970903.3 37743250 43271879.4 32158061.9 24552753.7 24667889.7 27453179.4 32493481 37777722.7 21539977.4 29382824.3 38049772.2 36331532 37798909.7 31953229.3 33053313.3 29249389.2 41662703.1 33044905.7 33116606 39300939.9 47819933.2 33219283.2 40209344.7 40630482.7 26201240.9 37576867.1 35671041.7 49049761.1 37984735.3 23237179.5 31183174.2 28585340 36315752.8 39534395.4 41738308.3 49769534.2 55122612.7 29352561.7 29871271.2 40305962.4 37215558.5 52772338.9 58464762.7 35761719.1 42027431.3 35318771.9 37168578.5 32357858.3 38549487.9 42224655.6 36087153.9 26626817 32514225.7 45885098.3 43928126.8 31702869.2 56498128.6 43883967.8 36961083.4 29397857.9 31788089.7 29033587.5 33937675 39560790.4 46331925.9 39742870.1 38102872 39794942.4 38435218 31969444.9 37977996.5 29461136.3 28848485.4 33240320.7 36662934.4 28307359.4 26835170.8 15266957.1 33914031.7 30201382.9 33476425.9 29831561.1 35930707.5 26909346 51223071 33731244.5 32594893.7 32858810.1 49771306.2 25540873.3 473.956_66.9 C10960 Triforine M+ACN+H Unique NA 473.956 66.9 4 473.9648_44.1 4821414.5 23745827.1 2165940.2 2343549.3 2698180.2 16047004.5 3944690.6 4017252.8 3087979.4 4085634.4 4529519.4 3707797.1 17500468.9 3775176.6 2720873.8 19458089.4 2383375.5 17828243.9 5813061.8 3028405.7 18067856.5 4686919.2 4630474.7 3421133.6 3369227 2287946.6 14065564.1 4048292.9 33083646.1 5065599.5 2555852.8 5258205.3 3454049 2094615.6 18638084.4 34774915.5 3309762.8 3305932.6 4815755.2 22535268.7 4497781.1 11204806.5 3554581.5 3688025 4317775.6 3445446.7 3527679.4 19321915.7 2526818.8 2760845.6 2266191.4 1438537.2 1877894.8 2198206.4 2985975.4 16015934.6 2832805.1 21157359.2 3715616.4 1683422.2 3420288.1 2220410.1 20224019.9 2832905.7 22499368.5 2057114.9 3461390.8 15649991 15104005.5 32801907.4 16968820.5 15590574.8 2457150 9566243 2023474.3 1953397 2001675.4 2557068.1 3186581.7 13090118.5 4771209.7 33255528.8 13427128.3 2110922.9 10904422.2 3317723.6 8188983 3614237.3 2137600.7 1972424.4 7057557.6 4541931.9 2418342.9 7525871.7 22048249 3895179 20639317.5 1752076.4 1833290.2 1352539.7 1940226.3 1859574.5 1825788.9 2220121.4 28482175.8 27776401.3 6540306.3 2238465.8 10243648.8 10076119.3 8620005.9 25304437.1 2327585 4149099.4 11584825.3 4027341.9 3023449.3 22086636.6 2742156.7 3277822 3480677.9 2880511.1 4378724.9 2363540.6 10019706.8 13976995.7 16001052.6 3825796.6 3746782.9 3266608.7 2596931.6 10846326.1 21160891.3 31835337.8 2565494.6 3331365.3 2297763.8 0 3268410.6 4370773.9 2796125.1 6494151.3 3148171.4 3467131.9 3045993.8 19263698.4 0 0 0 3350460.6 2026014.3 14357034.5 2891372.4 2618186.6 17821812.1 2491842.6 3397537 2096747.3 23752623.7 2458460 11905994 21652419.7 24178840.8 1842633.1 18741098.8 26595858.9 12327916.3 2566817.8 2426273.9 3655816.5 2257829.5 2504680.4 2019121.8 2013384.1 23029238.2 5197122 2249540 24197968.1 2203547.3 3096932.5 2087137.1 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1314585.8 1763576.2 659480.7 305726.6 916429.6 845097.3 1020887.4 1385233.2 506866.9 1784235.4 0 1745822.1 922128.8 0 0 0 0 0 0 1861361 1625253.2 1677882.1 994277.8 1640604 1608431.9 816296.1 1417546.8 388205 2061156.8 680781 512717.6 697305 504647.8 0 1496111.6 866626.9 2371686.5 0 1020263.4 0 1564537.2 1058787.3 1572080.7 850990.1 0 660319.3 770499.3 805122.1 1247745.9 1240287.6 1033307.1 1226309.4 956751.2 0 1650724.4 936510.8 1912367 929879.5 2438227.7 1444418.2 1364958.6 1918865.2 0 0 0 0 2592279.1 0 0 945428 0 0 614942.9 1458664.6 1130520.6 1105534.2 1469457.2 981798.6 0 619545.2 0 1657986 830257.4 0 1940897.2 1918453.5 1678824.8 1245338 1105173.6 0 0 2147884.2 861283.9 1722019.6 1140228.7 824194.5 0 1450075 1222417.3 1459676.4 2086058.6 754389.9 1469469.7 829042.9 418205.8 1113533.1 815401.6 0 1370698.6 1717309.4 694423.7 2026931.4 0 0 0 0 0 0 1348056 0 0 1234207.6 2416388.9 1422936.2 985164.1 1797247 990671.3 2542176.3 1394789.5 2087244.3 1706759 1826945.8 975999.1 460303.2 1286960.7 1198835.1 2056998 1247096.3 0 0 0 1261660.7 1496031.1 0 0 845701.5 577414.4 899911.9 852343.7 0 0 817836.5 921300.1 1313952 0 1237884.1 1257569.8 1666760.1 0 0 0 0 655387.4 475.9711_68.5 C05686 Adenylylselenate;Adenosine-5-phosphoselenate M+H Unique InChIKey=XCADVMZZFPIERR-KQYNXXCUSA-N 475.9711 68.5 3 476.2496_30.7 0 4950714.9 16126363.9 12949884.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13012915.4 7935016.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9878796.8 9491258.8 11651709.8 6235637.3 12441248.4 10659866.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13703929.9 14840069.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15776341.5 12030412.5 6419335.4 6507487.3 11933473.2 9292584.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12106736.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17841773.8 18368178.8 10878916.5 8707104.5 14040287.8 14189021.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12250259 9382975 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15888078.7 6700443.7 6344159.1 8862599.1 13886883.3 11682190.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14072017.9 16662413.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12591002.1 12579590 5247232.7 0 476.2496_30.7 C11851;C12153;C15532 Zn-Bacteriochlorophyll a;Zinc bacteriochlorophyll a;Epothilone A;N-Acetyl-L-citrulline M+2H;M+H-H2O;2M+ACN+H Multiple NA;NA;InChIKey=WMQMIOYQXNRROC-UHFFFAOYSA-N 476.2496 30.7 4;4;4 476.2756_38.2 3683651.1 5098079.1 6690210.4 4463171.2 447036.5 7280128.9 3669943.6 16876406.6 3027824.8 4475944.3 7812012 9294494.7 3222983.1 7235700.5 4730802.6 5115306.3 7220970.6 3898044.9 6170808.4 4359848.2 1725919.3 2024700 8819334.2 9103213.7 8562629.7 5585282.6 12756988.9 8253061.7 11085951.9 4195530 11798010 11334734.6 7311230.7 3772528.6 6158475.6 4524666.9 0 2376360 15535160.5 8363271.1 9550600.6 2967324.4 5970276.5 4090535.4 5269535.5 3019507.3 8138482.7 327360.4 8761524.3 3475826.1 14392600.2 4330808.8 10301465.3 19397168 1072076.1 10517593.4 4478136.2 2905427.1 8043393.1 3089841.6 6006009.7 6829044.5 3129652 3243645.8 7901770.2 6267930.6 9284855.6 2598068.3 2597484.1 3254363.8 11156748.7 4933097.6 7214340.5 9930202.2 3784255.1 5102004.5 7288727.9 11377508.9 7108019.5 607994.9 10149843.9 3877036.8 6311992.4 3896799.1 7378649.8 12758531.6 5638735 9620769.9 4045990.6 6023803.3 15821289.8 11022861 4850369.1 3458068.3 5085521.3 1827472.7 4175430.2 4222907.5 11984195.6 4850603.6 5400208.1 4710513.3 8939033.8 2045014.2 4729978.2 9586989.6 3929756.7 5185282.1 10845973 5853095.2 5862262.3 666430.9 6034858.3 3299424.8 2694234.4 5533616.7 2133767.1 4571258.1 3029619.4 3062049.3 3431502.7 2383851.7 13367199.8 5418372.5 5248522.6 4797756.6 3096670.8 9795524.5 3223196.7 5255262 7512917.6 8828863.5 10033439.8 12019913.1 3075877.3 3761346.9 12899602.5 0 8841224.4 8671818.5 6029485.1 3271751.6 1197591 6433796.5 10655455.1 7831429.8 10399944.6 20740274.7 5784398.4 6424636.1 7718684.6 20796767.1 6659952.1 5539956.6 4022961.9 5459997.4 5016517.7 3717006.6 5392094.1 8666227.5 5697418.3 7247652.1 6098143.1 2889549 6552378.2 2942648.8 2805097.3 7584973.3 6079255.3 4864439.4 1915067.3 7258115.4 7909804.8 8346263.6 10398309.8 5935502.1 9505602.6 5169670.1 3425346.1 4094931 9384783.2 0 7826481.7 3445875.1 9339939.6 1534830.7 8503434.9 4322653.5 1247747.8 3003146.5 2677525.8 2079572.9 5259261.9 5418061.9 8166933.5 6446851.7 13648019.7 19828097.3 7690518.2 6061938 2979068.7 9313973 2559343.3 9846379 8872623.2 9527779.6 4602527.4 5486092 7016242.6 4200624.4 7108737.9 16410209.4 3632322.6 5666287.9 6075482.3 3858110.6 6076437.9 5895300.5 6652724.7 7077198.3 6885883.1 6227296.7 6677187.5 25182102.4 7807363.2 7768641.2 4165032.2 4676509.7 4030976.4 2417635.1 4162633.5 4707904.6 4920742 5571371.2 14716822.5 4912688.4 1522213.3 3910019 3231495.7 8064732.8 4460569.3 9262061.4 3944412.1 5338380.4 5411567.9 7019169.6 4063149.2 476.2756_38.2 C03630;C08897;C08940;C17793;C17797 Oleoylglycerone phosphate;Dioscin;3-O-alpha-L-Rha-(1-4)-alpha-L-Rha-(1-2)-beta-D-Glcdiosgenin;Desglucomusennin;Isoastragaloside I;Astragaloside I M+ACN+H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H;M+2ACN+2H Multiple NA;NA;NA;NA;NA 476.2756 38.2 4;4;4;4;4 476.3059_34.8 8348373.3 46180838.5 11547620.9 11127599 5282158 1784761.7 9050442.6 9801744 5535635.7 9892574.4 3413195.8 8146203.6 0 4025342.9 1813182.1 0 0 3976014.1 6230877.2 2714717.7 16492141.5 1652168.2 7155786.8 7490584.5 7016193.1 14922916.9 16539390.7 0 1477353.8 1968686 5604287.4 7156771.7 6767114.9 11526944.4 2024162.5 9892765.7 0 6561780.7 0 3235078.5 5420145.5 5322722.2 0 3716442.6 9961678.9 2483181.8 5225641.5 6919257.4 12801218.9 13579390 55942192.6 36997715.5 17975893.6 17860289.1 7747981.1 7181002.8 0 8232647.9 4039953.3 11781160.4 11953276.8 4610397.9 10377342 7838035.9 11889076.5 4632320.5 0 2341262 6642015.6 4636483.7 15093225.3 2762251.2 0 3493345.7 12216671 12376871.9 2810906.4 881736 9822447 504461.1 7614742.2 4109789 0 417569.9 7388875.9 8379519.9 4478264.5 6941681.4 0 560958.3 0 5512627.4 14332855.9 5782958.9 3098962 13548082.6 4244761.8 7819484.6 12763878.2 58265691.2 44277452.4 8630201.5 7751325.4 3698302.1 4691427.4 5379577.9 4433934.9 4240454.7 6601671.7 0 7311881.6 15305752.7 0 6862009.5 20239639.1 3398484.4 4636443.3 6213627.6 4535885.4 6211007 9629310.7 5387538.4 9114573.6 9318006.4 9528194.8 5651169 2406527.6 6686721.3 17016719.1 4974224.3 7363759.5 6522983 6302389.8 16136147.5 4796382.7 4263321.9 4811317.5 1380251.8 8000856.5 5858319.7 2424400.9 2536544.8 19927520 3106540.5 4637327.6 8321916.2 7982823.5 0 61744276.7 29694073 23013776 15138624.8 8317847.5 5644869.6 2527342.2 8352577 7738454.5 7392038.7 0 672106.3 2476050.5 3288128.5 11546773.1 5204265.2 5541777.6 0 4846808.1 5965404.4 6637167.9 6462179.5 7441146.5 3189147.3 6310189.5 12586503 9686921.8 4328267 6444257.3 10605128.2 4857352.3 4150287.5 6603618.3 0 0 0 0 8908817.8 0 0 3807165.6 11226945.1 4863458.8 4105140.1 7569442.8 5897486.9 0 2416913.7 11892975.6 0 62968245.4 49934653.2 10449421.8 11380175.8 5509012.7 0 0 5503731.1 5485908.2 0 8434537.1 6317351.9 0 0 0 10780686.5 6168252.6 0 0 2535839.7 4423560.7 0 5684549.7 6531414.4 11752985.1 0 0 0 5873764.7 1437186.1 3671288.1 2274598.9 0 3754294 3461128.6 3887502 0 4648098.9 10451488.4 0 9690912.3 4865985 10118929.6 0 4837536.9 9159845.8 8174925.2 46307601.4 14102396.1 476.3059_34.8 C07657 Netilmicin M+H Unique InChIKey=ZBGPYVZLYBDXKO-HILBYHGXSA-N 476.3059 34.8 2 476.3584_21.6 0 28923120.5 1249824.2 2201589.4 1976694.1 452489.1 549805.7 1107813.3 0 1115533.3 0 1400533.1 0 339082.7 1334186.7 517182.4 77384.3 1427962.3 144770.8 3256654.4 2821983.1 1319765.8 170628.7 0 2231412 583523.8 3966502.9 1781129.5 2350557.5 0 1927525.5 3284039.7 0 4307071.1 0 0 0 4208876.7 1208077.3 529089.5 486353 285650.1 355042.3 0 0 0 152061.1 0 1312530.9 702537.5 43512389.7 27686871.3 7508553.1 6258987.7 3853544.6 810550.1 1913212.8 275063.4 0 0 197808.3 416577.7 113395.1 95590.3 525791.9 1640278.9 0 0 199794.8 4248007.9 0 1267247.9 12654.5 0 1876336.6 1485031.8 231821.1 409453.4 2162968.7 3894822.7 642543.5 0 3649522.2 4246683.9 0 0 0 3353188.6 2244276.3 2853060.9 1528162 959000.1 0 698366.3 0 1657738.3 4801796.7 757344.3 1058794.4 42134279 17820586.3 2606655.9 1876722.9 1292934.4 1690923.9 1422870.5 0 1063479.9 1196135.9 1665361.3 1066751.8 2047292.3 2523611.7 0 1396627.7 1088662.1 3716675.9 1151435.5 2430608.9 0 4060463.9 1056088.1 788090.6 1316964.1 1248769.1 1261126.7 1897478.7 0 1575601 872523.4 0 1276138.4 1203210.7 1263445 1715279.8 1160754.5 0 707106.5 2494169.3 1346273.5 996279.6 1127207.9 705753.6 781140.5 769797.1 1250987 1021141.7 12176281 56337866.8 29450499.2 22741901.4 144945.7 0 0 421944.2 0 1808036.7 2570494.7 0 0 0 0 318678.9 1129920.6 859321.8 0 673715.7 1129877.4 0 0 5482166.5 487627.4 75865.8 3670265.3 3234477.5 105210.1 4730728.8 1062335.1 0 2172491.1 2220799.7 1371814.2 1226178.7 1078896.9 0 404091.6 1114831.3 146918.3 591750.9 1029130.8 0 0 935563.4 10109997.6 0 0 1667682 0 40735282.7 51645959.8 1523712.5 2065058 1224158.3 2670589.2 2408794.6 1090351.7 911916 515922.1 1458204.9 1705090.8 997469 0 906313.8 612932.6 2682332.1 692601.9 1451117.6 1223885 2128744.9 3816833.9 1748079.4 1447459.1 0 284261.1 1561900 1011367.3 532690.8 2417194.9 0 1808243.9 1448084.2 0 2180738.9 2008513.8 366276 3117835.1 801399.1 2961190.9 2064287.5 1770766.4 379398.8 0 1350678.7 2930937.9 1046673.6 30037416 1500648.1 476.3584_21.6 - - - - - 476.3584 21.6 4 476.3767_26.7 14310726.4 16109915.3 16895932.8 21300583.5 17855193.7 20814272 16963195.2 21884389.1 28543266 32954243.7 12290079.9 19542235.9 31585503.3 17933157.7 20238055 30546954.9 25777740.1 34216586.2 24640254.7 43477533.3 44483572.1 29350064.2 20423581.3 20201224.7 53982305.7 20375079.4 14525754.9 37192469.1 28111870.4 18790388.6 32471337.5 19003256.2 23488932.9 38576501.6 17671630.1 25538632.8 44359383.9 28711292.1 15005522.2 39527310.5 11183603.7 23023405.8 30065445.9 26850919.7 24956344.6 16544362.2 27277775.6 9854245 21739912 20801475.4 13984031.1 13918962.2 22735004.8 25629424.3 27193435.8 17340300.3 41444849.7 35985327.3 10016195.4 28528859.9 20480808 35161396.4 19452494.7 19525031.8 22175886.8 37276806.9 12338050.3 23917301.8 23139900.4 52082718.4 33128362.2 38925475.7 16882863.9 39001992.8 19207310.1 22769038.2 20147840.1 13770799 45679117.7 36505713 23820219.9 25635917.8 30256181.3 16603262.3 16762145.1 14258169.8 28583358 12884740.6 31274297 25654644.7 13125471.5 25837109.9 27825813.6 25330901.4 20945223 28498236.7 37071902.8 18504011.7 13700080.8 20354428.4 8139746.1 19521226.4 18135016.4 20718025.6 38677159.4 33413118.1 31973570.6 27007452.1 29010483 56513884.3 18472928.2 24844466.8 27861388 27912747.9 36297751.3 18755979.4 23153029.9 21004025.5 30674851.8 26212897.8 12150381.4 23780023 24627226.5 5701466.1 26100146.6 36726111.4 34697600.6 25365620.3 23173230.5 25733075.5 15028813.1 30799090.5 20009777.8 29873803.5 26380682.6 33935321.6 27090934.3 0 38898132.3 22702246.1 23041038.1 29057485.9 13647401.1 16007626 25588381.2 32182349.3 5995449.3 5405309.2 0 13525218.3 4804013.1 10392569.5 23192204.2 15736914.7 20675416.8 24222328.8 24148028 33529095.1 15908995 32185349.4 19205634.8 17994842.1 27271035.5 48849745.3 18896211.8 41927515.6 34522367.7 27252468.1 16373576.7 25045797.3 32955953 24553951.1 17461522.5 17910476.1 23704768.5 14394759 48903021 18209320.5 38318770.8 30809645.8 23417888.1 33274680.8 34724727.3 28947083.8 41537026.6 21848844.4 31171289.4 28815593.9 32790449.7 32352197.8 9599217.9 22483405.6 26624219.9 26725689.7 38638011.1 18649770.7 12831134.5 22301168.9 23593680.3 22082019.2 9517760.2 11177831.8 30234876.1 25897933 18210587.5 24406779.4 24687491 25373247.1 21707042.6 20204289.3 33155670.8 21887077.4 24446886.4 35907539.4 22957492.4 35433057.5 28920817.3 24094568.6 37459546 32557019.1 38080726.4 20433449.9 6744606.9 5707251.2 24271582.6 34060075.3 24105088.5 18893150 31705587.7 24330119 44828134.2 32702201.7 17896360.9 31198877.2 0 30321496.2 10786156.1 24401133.1 24370348.5 26866315.5 16760765.6 28773935.6 43311781.9 5535460.3 5385031 22035836.8 32026723.7 476.3767_26.7 - - - - - 476.3767 26.7 4 476.621_57.7 0 5719435.8 3336570.1 3253239.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3048402.3 3314656.4 294379.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2411442 2812448.5 2980759.8 3104125.3 2605538.7 2684796.9 0 0 0 5709068 0 0 0 1309985 0 0 0 0 0 0 0 0 0 0 0 0 2792205.3 2339003.4 0 0 0 0 0 0 4730135 0 5198195.3 0 0 0 0 1136267.2 0 0 1316672.7 0 0 0 0 3837966.6 2915692.9 4628594 2824259.9 2881471.6 2698102.2 0 0 0 0 4034589.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3634121.5 0 0 0 0 0 0 5436136 0 0 0 0 0 0 0 0 0 0 0 0 0 858112.9 0 1767499.7 2016044.8 2626127.3 2283338.1 4369303.3 2951284 0 7397672.5 4684154.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2074802.5 2685281.3 0 7306557.2 0 0 0 0 0 0 0 0 1217831.1 0 0 0 0 0 2379366.8 0 0 0 0 1420147.2 1858538.3 0 0 2355704.6 2381734.1 0 11004866.5 0 0 0 0 0 0 2394751.2 0 0 0 0 0 0 0 0 0 0 0 2332861.8 2397119 0 0 0 0 0 0 0 1879466.1 0 0 0 0 0 0 0 1937191.3 0 2585106.3 0 2361460.5 2195828.8 0 0 476.621_57.7 C12450 Pseudoecgonyl-CoA M+H+NH4 Unique InChIKey=LWFFRRDSDGEAQK-VISZMWHFSA-N 476.621 57.7 4 476.7572_57.3 0 4348134.9 1771373.8 2161872.2 0 571567.5 0 2908335.6 602276.8 1987201.1 125359.4 0 0 0 29286.5 8246512.7 1016393.8 798826.3 2274725.1 573974 770605.2 0 3324460 3455606.8 3738306.7 2994092.2 2932989.3 2100053 0 0 0 0 453276.1 0 3133775.3 0 0 0 2562512.7 47478.8 0 409703.4 75972 0 0 0 582507 0 3143243.3 2088318.8 3926160.6 3898852.2 1963695.4 2478838.1 3668225.9 0 1417909.7 0 0 54132.4 819127.4 7141942.7 0 0 0 0 2168648.2 648531.9 783298 0 3498892.8 1541493.9 0 0 2436059 2606124 0 339794.2 1115999.8 4282243.7 5759543.2 0 0 1290014.8 669007.8 0 188102.4 0 0 1579773.7 1064693.2 268691 1785584.5 0 533396.9 0 1501859.6 2730907.7 3823521.9 4515048.4 4909131.5 2605369.8 3306940 0 0 3340373.2 0 717645.3 554096 0 0 5572472.1 0 436303.4 523412.6 0 0 0 1525932.4 0 0 0 662105.2 3151733.9 0 0 1019291.9 0 290580.7 2954336.4 1035269.8 1348066 0 903853.4 3165248.8 0 4053087.9 0 319168.5 261828.9 258128.5 0 271737.5 1324550.3 793327.5 0 2339056.2 1972859.6 7546121 3133937.9 2274642 2470431.9 1297104.7 1630819.3 0 0 0 0 951239.1 0 0 1506355 0 814845.5 4206990.9 851302.5 1585195.8 1406717 0 846611.3 0 1017882.8 1257649.8 2871068.6 2679527.1 0 1339531.2 0 1553620.4 1536759 1284718.9 1104255.3 986152.7 1412574.8 1886932.3 1236559 10476170.1 3206777.5 0 0 1326716.8 2784168.8 926586 1177155.6 1111131.2 1180027.7 2056032.2 1926395.5 7709010.5 4520616.9 2565348.1 2127279.3 0 0 0 7718323.7 0 0 329988.3 0 3377311.6 3046427 942382.7 5914651.4 0 520841.9 771479.2 2912865.4 721383.9 0 0 2697114.8 3305834.4 2457726.5 570575 589147.5 0 0 0 0 0 1674119.3 1002826.7 56518.2 0 0 1187092 0 3225826.3 0 0 0 528169.1 2631197.1 2293831.9 4977953.8 0 476.7572_57.3 - - - - - 476.7572 57.3 4 476.8406_18.9 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 51176.5 631865.9 0 0 0 0 0 0 0 0 0 0 0 80761.8 69102.3 0 1450899.7 0 76006.4 79886.3 96730 0 0 0 90221.2 834575.2 0 0 0 71569.4 84215.4 0 0 0 73764.1 0 0 96296.3 90623.8 69363.5 0 0 81594.8 0 0 0 520849.9 0 76824 0 75371.1 0 1235287.8 65908.1 0 0 0 0 0 0 0 0 0 0 0 131408.6 110360.5 83443.6 116354.1 109297.2 0 123059.4 107692.6 0 123539.5 118633.7 0 105936.9 125897.3 102071.5 0 0 0 0 0 0 928534.3 0 125276.9 0 101618.2 97617.9 0 118185.3 0 103520 107170.1 87581.1 110799.5 129127.9 1890813.6 105574.3 139242.8 0 0 0 0 0 0 68147.4 0 0 0 0 0 0 0 0 0 1373597 0 112138 0 97647.6 0 116512.6 99337.8 111302.3 89783.9 124762.7 0 0 0 83764.7 98384.3 626219.3 0 0 98159.9 0 0 82598.8 0 0 0 0 0 102123.9 99398.4 0 0 107026.7 0 0 0 0 0 0 0 1049970 40295.8 118995.4 0 0 151342.4 162839 142375.6 0 134989.3 0 235075.3 127545.5 110283 145058 0 122319.4 114626.4 0 132744.7 0 0 0 0 0 112745.3 0 0 0 0 1411752.2 132269.6 92716.8 0 133404.2 83049.1 115978.6 93027.4 128590.2 88566.6 133213.8 0 0 0 0 476.8406_18.9 C20368;C20370 transoctacis-Decaprenylphospho-beta-D-ribofuranose;transoctacis-Decaprenylphospho-beta-D-arabinofuranose M+ACN+2H;M+ACN+2H Multiple NA;NA 476.8406 18.9 4;4 476.8488_58.4 0 1697080.5 2349361.8 4536685.2 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 49808.5 0 0 0 372694.9 0 0 1190363.3 2244492.4 1654985.7 2525768.5 2520342.7 3278964.2 2867653.9 3083683.5 0 0 0 350865.1 0 0 0 0 0 0 0 514806.1 0 0 0 0 0 557023.6 0 0 2941998.3 2016947.8 0 0 0 0 0 0 0 0 0 251776.3 851256 0 123661.5 1162595.8 0 521537.9 2760861.3 0 571342.7 0 673270.8 1437432.6 4436015.6 2290659.1 2676698.9 3347294.5 2387106.7 0 464784.6 0 755469.7 466594.1 0 1670419.5 0 0 282944.8 0 418951.7 0 448253.5 0 0 0 0 1276347.2 1019604.6 3574504.6 486208.4 274037 0 540059.5 0 0 0 763576.8 474196.6 620826.5 2208954.9 0 0 0 0 799229.8 296363.9 431068 1074613.7 2368972 1880363.4 0 4155305.6 4032455.2 3298977.5 3220372.6 3288256 0 457122.2 1124928.1 712232.8 0 1570223.6 582742.9 1347847.9 870733.7 754784.9 1030694.4 0 1327010.6 2480094.1 872519.5 950076 1072671.9 0 2424578.6 2332103 587695.2 0 5113934.7 0 1555362.3 1678369.3 0 535895.6 792017.2 1121332.8 1032338.6 487206.7 950596.1 699977.9 761199.5 358854.3 1519567.2 0 945539 1022127.7 747134.6 887656.5 648598.8 758847.7 0 4685787.7 4789695.5 2337101.4 2087963.4 2190644 2420893.7 1421274.3 0 0 0 0 0 1275505.3 423442.7 667935.3 2055544.9 837212.1 6329600.1 719589.1 0 434386.2 0 974404 1748742.7 1666515 824046.4 3069854.4 2979735.9 509295.5 482039.7 1331556.6 497072.8 0 907527.5 0 1770066.6 0 2797488.8 0 681658.1 771666.6 419224.9 933477.7 613994.3 0 1273498.6 2059249.4 4996731.6 928940.9 1265304.8 0 476.8488_58.4 - - - - - 476.8488 58.4 4 476.8878_48.9 0 5259971.1 1582511.8 3509448.1 0 2265541.2 2484883.8 649854.7 999389.9 4031951.9 563005.3 4039442.5 178326.6 3551448 4184327.4 1794978.3 1078379.2 0 7344262.8 4407115.6 3373879.7 1173663.3 3831389.9 308422 650459.3 859213.6 829110.3 176193 1915311.3 632838.2 66365.6 2329791 156801.2 3095647.7 0 915231.1 5689837.1 1009464.7 0 0 380940.4 3782052.7 4175378.3 2143199.6 3358084.1 1984047.3 6328010.9 5879176 996190 844682.6 0 0 0 0 0 3879183.7 1946081.7 2486102.3 0 0 3694554.5 6737797.4 3424151.7 4131130 3765050.5 1481441.2 2112563.8 405416.9 3536772.9 0 0 5925556.3 2545380 3516662 1510355.6 0 0 2225723 0 0 1384549.7 0 0 65286.9 5533469.9 0 0 2005725.6 0 0 0 0 0 0 0 0 2129143.8 2789683.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2383544.2 0 0 5270077.8 0 0 0 0 0 0 1995711.7 0 0 2112564.5 0 2783366.1 0 0 37555.4 0 1010021.9 0 0 121723.9 3470841.8 0 0 0 0 2613815.1 0 0 768757.6 0 0 1827363 2366627.5 0 0 0 403412.3 0 0 0 0 0 0 0 0 0 0 1157415.1 0 0 0 0 0 0 0 0 0 0 0 0 3409886.7 0 0 0 0 0 137740 0 0 0 0 0 2698485.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2194374.7 252489.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1062556 0 0 0 0 0 0 0 0 0 0 0 0 0 0 476.8878_48.9 - - - - - 476.8878 48.9 4 476.9415_59.5 0 0 0 0 2046267.3 1103540 0 2474084.3 0 2495059 0 5095187.5 2251748.8 0 0 0 1462273.7 5729206.7 0 0 0 1501928 0 0 0 0 0 0 2778155.9 0 3786584.9 2025391.4 0 1210926.3 0 0 0 0 2303825.2 1293068.2 0 3471754.7 0 867719.1 4159598.2 0 0 0 0 0 5638852.1 0 792316.5 2309498.9 0 0 0 0 0 0 3356590.9 0 0 2677389.4 0 6327491.7 0 0 0 1947165.7 0 0 0 0 0 0 0 0 2541999.5 4654466.1 1441192.7 0 0 0 0 0 0 2196109.7 2144752.1 0 0 1756813.4 0 0 0 4063034.2 0 0 0 772818.3 1059591.6 322760.2 3088460.6 0 1838233 0 1749559 1929819.4 5585116.4 2259287.1 2827667.1 0 2511354.8 2354270.3 0 3696553.7 0 4275024.7 0 3930509.8 0 1664382.7 2713587 1392148.3 0 414109.4 0 2109338.5 0 1754990.5 0 1031732.2 1767847.8 0 0 0 0 0 0 0 1595345 1547923.2 3054313.7 3427080.1 651086.7 0 2056608.7 4295029.9 4612911.3 4732824.6 1118205.5 0 4437680.6 0 0 0 900064.7 2664767.1 2570602.6 407649.4 2250837.3 1876869.9 5487478.9 0 0 1261329.5 0 0 0 0 0 0 1589031.1 0 0 0 1608767.7 0 1727816.4 4606406.3 0 3695017.9 0 0 3111192.2 1408382.4 0 1195284.5 2891231 4419063.5 954212.7 2290947.8 4073088.3 2063345.3 0 4228841.5 1757938.7 0 770027.3 6118662.7 0 1438271.9 2504596.6 0 0 1987498.5 0 2306793.8 1889125.4 0 1121117.6 3116745.3 2620381 3029503.6 2719388.6 2790113.1 1997510.2 2284030.3 1589588.9 0 1712828.3 1603160.6 4729779.2 0 2077160.5 1830083.6 0 0 0 1528136.7 2730436.7 0 1113230.3 0 0 0 1365365.6 3499028.6 0 0 6897272.5 0 1723084.4 7403178.9 0 2398806.2 0 476.9415_59.5 - - - - - 476.9415 59.5 4 477.1603_78.5 8975491.8 3193351.6 4253167.3 4415441.4 8642605.3 9439060.2 8889136.9 7764376.2 10106058.1 708085.1 5571422.9 9559855.2 6521468.1 7908634.4 8675975.2 8154854.3 8107160 8947184.4 7214759.7 8973853.9 9157330.3 10881602.4 8595305.7 6646595 10813029.3 4523352.1 4171630.6 8468033.7 11873164.4 5061821.8 8882946.4 9171978.5 7038620.4 8065011.8 8479775.4 7174545.2 6877611.6 10427481.6 10057257.5 7412787.6 6852625.6 9137591.2 8457012 9039812.7 9610898 10404612.9 9314570.3 8709213.4 4061349.8 4112268.6 4107690.1 4020764.5 4292931.2 4272093.8 7615842 7374892.8 7957232.9 8225093.3 7667801.5 9017925.6 10893217.8 5977290.7 8889150.5 7324734.1 10855032.5 9418258.5 9806300.4 7928207.8 8267100.2 9553508.6 4182222.3 8596194.9 8770105.2 11066152.5 3900656.2 4520923.9 8009506 10371431.2 9560947.1 9700997.9 7270853.3 10020393 12881611.7 6921905.9 8834651.1 10493792.5 8132300.9 9082343.6 10285625.4 7288258.8 9724608.7 5669761.3 8364176 10143597.2 6943804.7 9678365.9 9783049.7 3394374.1 3354038.9 3727488.8 3725950.6 3384425.2 3408677.7 9859307.8 9779857 7908811.4 8557083.4 7316259.4 8756615.6 11281879.4 10545994 9156921.5 11740543.8 11071778.2 8131120.8 7898763.4 6647116.4 4963561.9 7939850.5 8380545.9 8906771.8 7808662.9 8491041.6 3599449.6 8083642.2 7926828 15823693.4 7802752.6 5353589.7 9165727.1 7473760.9 6526589.4 9489496.1 9013820.8 7677424.2 6217770.8 7351205.3 0 9061527.9 8640631.6 8904451.2 8566643.4 8980962.7 7496602.6 9238371 11792347.3 5861360.6 5928329.4 5745780.8 3930568.2 5950729.7 1288677.3 8537599.8 4837510.5 8340598.6 5605147 7759815.7 5954587 5423849.3 8845262.8 8943273.3 9420795.7 4935030.7 6871159.5 6202746.1 12099584.3 8264567.8 8061894.2 7945552.1 9836792 7656541.8 9240260.7 9032504.6 5120133.6 2199024.2 6845687.9 7287075.7 11515640.9 9727183.9 11754602.3 8846447.9 9633718.7 8225529.6 8170106.8 9023472.1 7877109.5 9373774.8 8656066.3 10344191.9 7800961.1 9553145.1 7730529.6 9167345.2 9961311.5 9459363.3 10522139.4 5270775.7 4992403.5 3636493.3 3477976.4 4202250.5 3946307.8 9834401.3 6977346.6 10046771.5 10147458 10553104.1 10406275.8 10987592.8 5687600.8 9646884.1 10218064.5 10028296.1 10671456 9368979.4 10953805.6 11315238.4 8755347.5 8292925 10277415.6 9451144.9 10704775.9 4574397.7 4525680.1 8156422.7 10349457.2 7611433.8 8630955.6 6627859.4 9534085.2 9178414.6 8448381.2 7820698.4 5882627.3 0 7995977 8046199.1 8376804.7 5694074.3 8798858.1 7505175.1 8193340.8 7473129.6 3436552.1 3254568.5 3123619.2 6585047.9 477.1603_78.5 C01937;C02008;C09592;C10596;C13426 Methotrexate;Aspulvinone H;alpha-Narcotine;Noscapine;Halfordinol;I-123 BMIPP;123I-15-(p-iodophenyl)-3-RS-methylpentadecanoic acid;I-123-beta-methyl-p-iodophenyl-methylpentadecanoic acid M+Na;M+2Na-H;M+ACN+Na;2M+H;M+Na Multiple InChIKey=FBOZXECLQNJBKD-ZDUSSCGKSA-N;InChIKey=VBTAKMZSMFMLGT-UHFFFAOYSA-N;InChIKey=AKNNEGZIBPJZJG-MSOLQXFVSA-N;NA;NA 477.1603 78.5 4;4;4;4;4 477.309_32.9 0 11638838.8 3800008.3 3642944.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2130944.5 0 0 0 0 2939542.6 2697914.2 0 0 0 0 0 0 1622226.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1661513.7 4070943.5 14279507.5 12585569.9 4227227.8 5234517 0 0 0 441171.1 0 0 0 0 0 0 0 0 0 0 856666.3 0 0 0 0 0 3817979.3 4989408.9 0 0 1178728.8 0 0 0 0 0 0 0 0 0 0 0 0 0 739856.9 0 0 1233727.1 0 2417124 0 12787820.9 11335737.2 0 4134390.3 0 0 0 0 0 0 0 0 0 0 0 3613149.4 0 0 0 425462.8 0 1364106.7 0 0 2757465.2 0 0 0 0 2498856 0 0 0 0 0 0 2661397 0 0 0 0 0 0 3119856.2 0 0 0 3697277.2 5042135.4 15988965 11887752.2 5808122.1 367462.9 0 0 0 82334.8 0 0 0 0 0 0 0 0 0 0 0 0 1396232.4 0 0 0 0 5936187.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1790499.6 0 0 0 0 0 0 4825281.2 4484506 13081709.2 13163253.2 3775744.5 3217524.8 0 0 0 0 0 0 0 1016707.2 0 0 0 0 0 0 0 0 0 0 0 0 2874030.5 1886974.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2278500.2 0 11567606.3 0 477.309_32.9 C07657 Netilmicin M_[+2] Unique InChIKey=ZBGPYVZLYBDXKO-HILBYHGXSA-N 477.309 32.9 2 477.3873_26.2 2504340.2 0 0 0 4321739.9 9547026.2 6303400.4 8001687.6 10704775.7 15496325.7 3949580.5 7725883.1 3483157 630258.5 6308748.2 5341495.4 3539588.2 6052687.1 7291046.4 8501702.8 10992308.6 9643080.9 5960341.9 3000623.7 9564118.5 1011935.5 0 8426481.1 10491131 4621990.7 5724133.5 6231391.1 8238719.7 7265999.4 1979221.7 8202215.9 8612892.2 5611910 5408916.8 5511654.8 4335105.3 6123910.4 11040785.1 3585677.3 8901107.9 9606547.5 7130375 4772657.8 3228192.5 0 0 1592434.4 0 2034027.1 5512403.7 4734106.3 7333959.5 8597481.2 2515899.2 7869044.4 2994208.6 8844814.1 6412544.5 3699554.4 2312206.5 11089783.6 6908356.8 6208046 7528639.1 9782224.2 7050862.5 6651175.7 6245284.5 5264441.3 0 0 2663700.1 5545496.2 13039534.3 10412540.9 4807578.4 7294049.9 5266993 4616261 6540819.3 6130953.9 9861900.7 2518319.9 9584997.1 4026313.6 2597687.2 6560006.1 5111340.7 3251420.8 4723687.4 12225482.4 15482483.3 0 0 0 0 0 0 5422447.3 8578886.2 7569373.2 6081258.1 5699771.5 8036348.9 9051783.2 4826317.8 5848745.8 6506870.5 5694584.9 7588858.8 4172535.9 6824696.1 5099496.2 6908604.3 8998679.8 3710880.2 5746825.8 6698286.8 0 7474141.7 6123406.2 5083709.1 6202921.9 5715675.2 5642768 3839848.6 8879874.6 6135305.4 8211331.6 5695866.5 6593835.8 4884284.8 25793930.1 9173094 6656825.2 5273117.6 5813420.7 3469177.5 2557541.1 6684879 6504177.2 0 0 3097217.9 0 0 0 9105349.1 622169.8 6186894.2 3367032.2 4479155.4 7588133.7 4510008.5 7490968.6 6639027.2 5527823.5 4000944.5 13681701 3750511.5 8180729.9 8001594.1 7149696.6 10009658.5 3369833.2 6853777.7 4376598.3 6590959.2 0 0 3091654.5 10074928.9 2880838.9 5509137.3 6546124.9 13602335 5108554.5 5553134.1 7150068.8 8346365.5 3347886.9 5076296 5017128 3324659.4 6279555.8 3447924.6 3685042.3 15348293.4 7403289.9 10066906.4 3555421.3 0 0 0 0 176138.1 0 7556191.5 13661298.3 7094674.1 5532720.3 6862352.7 6040874.2 6001555 6170300.5 6547179 7269663.3 8555366.4 6235044.9 7271457 5268231.1 12865913 5736469.6 7066489.5 11880405.8 11463144.3 5358840.7 0 454326 11023275.2 6622440.2 2191759.1 4853520.8 6892908 7216724.3 10914547.9 4375640.2 2137279 5794866.7 1954053.4 6755205.7 4556720.2 6092935.4 7638413.8 5830116 3574676 8120939.7 7629658.1 949052 325094.8 0 4539058.7 477.3873_26.2 C05440 Ergosta-572224(28)-tetraen-3beta-ol;Ergosta-572224(24(1))-tetraen-3beta-ol;572224(28)-Ergostatetraenol M+2ACN+H Unique NA 477.3873 26.2 4 477.7578_48.9 2476073.2 0 3506318.3 3789327.2 0 3165714.4 7004821.9 4395854.6 2084272.2 2058670.8 2616864.1 2460712.2 2465981.4 1959283.1 1108597.5 0 2426382.2 2903581 2330386.4 2659549.9 2071627.4 2003769.8 2449941.8 2466479.8 2273744.8 3060520.6 3295413.6 2335041.2 6636176.9 1540494.7 0 0 2874711.1 2388711.8 0 3375325.3 2234697.2 3420332 2781283.6 4712579.5 2932081.4 0 12450664.6 0 0 2414317.7 1762621.4 2004030.8 3349953.8 3446129.4 0 0 0 0 0 3916366.6 4888340.2 0 0 4202241.1 0 0 0 718653.8 0 0 0 0 0 0 0 2653315.1 0 2730952.5 0 0 0 0 0 0 7414498.7 0 0 0 0 0 2343006.2 0 0 1223480.3 0 3797369.8 0 0 0 6300521.7 1627095.2 0 0 0 0 0 0 0 0 0 0 0 1845176.7 0 0 0 0 0 0 0 0 5215416.5 3797510.4 0 0 7412382.2 4025444.9 0 0 0 0 0 0 0 4393683.5 0 0 0 2934213.4 1485858.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3050314.4 0 0 0 0 1932115 1287096.6 0 0 0 0 2924268.3 7073150.7 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 3603600.6 4508381.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 702683.8 4791395.7 0 0 0 0 0 0 0 0 0 649477.5 0 0 0 477.7578_48.9 - - - - - 477.7578 48.9 4 478.1646_78 1098665.4 1252929.5 0 1089268.3 1136557.1 1290971.1 1292569.4 1149315.4 1242208.4 0 763885 1125291.5 1246326.8 0 0 1038904 1140667.7 1105467.9 0 898006 1086832.6 1267147.4 1216100.2 1054030.9 0 862659.3 0 1215277.7 1240875.6 860842.8 1120133.8 1053753.7 827536.9 0 1144963 786506 879669.9 0 1287199.2 1106416.5 0 1082363.2 0 1376857.7 0 1141576.3 1001528.6 1038706.7 0 4114205 682286.8 0 0 0 1678475.8 1310458.3 1215004.2 1580311.7 1032337.9 877141.5 1318476.8 448165.4 1784732.7 904205 1396280.2 1170107.2 1201735.6 932452.5 947337 1226750.7 47686.5 892045.5 949170.3 1763561.1 0 256214.2 1482950.2 592607 1643054.6 1225647.8 919474.6 1424956.3 2272550.7 824937.7 1297668.7 1691205.5 1216733.5 1304151.8 1824852.6 1062153.1 1690547 0 1304457.1 1530902.8 1013764.7 1164497.2 1134057.7 0 0 350629.6 591720.6 1246223.6 0 1236916.9 1059719.4 1213939.8 0 1460902.1 1387918.4 1436079.3 1140178.4 949520.4 1880535.2 2100638.3 1169856.4 813132 896150.4 577915.3 834814.1 1470202.7 1093431 1094117.1 856565.6 182549.3 1399623.9 826364.2 2938698.7 1021320 442553.9 1209983.8 1143480.2 918328.7 1448374.4 1354632.6 1095661.5 858410.9 1028561.3 0 1416205 1435703.5 1177111.3 1123851.2 1231053 1037129 1918374.4 1195887.4 2024171.7 525426.5 806888.9 0 0 0 1288373.2 470241.5 1348536.5 541567 1290995.5 733679 640204.9 1547661.6 1298112.8 1792161.2 565130.3 720456.7 117226.4 1654468 1250077.5 993614.6 1378782.9 1210695 706974.1 1332527.3 1452689.7 0 0 1261433.2 183458.3 1586230 1588604.8 2399965 1606474.8 1443545.3 1024706.2 1420732.9 1566646.3 826465 1167803.3 1090277 1167240.8 831240.5 1084568.1 1216624.3 1436469.3 1010210.4 1312425.5 1180987.9 0 536238.7 0 158106.2 0 0 2808066.2 926302.7 1221865.7 1687953 1738166.5 1466754.6 1606001.6 708895.4 1529496.2 1374397.6 1101826.9 1314645.4 1222947.1 1749168.1 1723408.7 1408961.6 1095974.6 1877493.3 1484617.7 1722212.1 0 0 1039323.4 1110613.7 705700.5 1277073.7 755030.3 876249.6 1593658.1 1206744.3 1268380.5 638091 0 682291.4 1113178.1 1191302.1 763376.5 1196405.4 1003090.7 1167913 535864.7 321771.4 544928.9 0 639111.5 478.1646_78 - - - - - 478.1646 78 4 478.1972_30.4 0 0 0 0 0 0 1176695.6 0 0 1757294.7 0 0 1071875.8 0 2211627.1 0 2405378.2 2375734.8 1210198.8 533420 1426417.5 0 0 0 0 0 0 3237101.5 0 0 1212549.6 0 0 1743427.8 0 0 0 0 0 1937230 0 1711288.3 0 0 2045372.8 3881955 0 0 0 0 0 0 0 0 0 0 0 781382.8 0 0 0 0 0 0 0 0 0 0 1589179.4 0 0 0 0 0 0 0 0 0 2267069.3 0 0 0 0 0 0 0 0 0 1374375.3 0 0 0 0 0 0 1120883.2 1379210.6 0 0 0 0 0 0 0 651736.9 0 0 828276.8 0 0 1077658.9 0 2430554.8 0 0 612510.9 2012693.9 0 0 0 1383764.8 2384854.4 0 0 2475080.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2313967.2 2930768.4 0 0 1843700.9 0 0 0 0 0 0 4733852.2 2176588.4 0 0 0 2224497.1 3019519 1403649.3 2688968.5 0 0 0 0 0 0 0 2538437.5 0 0 0 1660554.4 0 0 2079038.6 0 0 0 0 0 0 0 2262165.7 2158672.6 0 0 0 1933760 0 0 0 0 0 2586390.6 0 0 0 0 0 0 0 2268250 0 0 1495928.6 0 0 1211931.5 0 0 0 922738.8 0 0 0 2792893.1 3274821.9 843046.5 1112451.6 2174560 0 0 0 1564526 0 1373684.3 0 0 2973904.9 2878350.7 2764983.2 2316632.6 0 0 788029.1 1133648.6 0 0 0 0 2047564.5 1810560.7 0 0 0 0 478.1972_30.4 C20134 19-Chloroproansamitocin M+H Unique NA 478.1972 30.4 3 478.2929_38.2 118741546.1 139172698.5 140148593.4 139137204.5 113812769.3 151134475 261759099.9 242048801.4 190989676.4 238155989.3 277688786.9 149100903.2 119838920.6 144327976.7 145146433.3 202901089.1 141173955.8 133071102.2 411253150 117557826.5 132391818.5 311308113.5 251414979.1 152125086.7 160390281.1 139905728.1 140132533.2 372527282.8 279803147.3 173757785.9 142424146.8 247239934.4 202697924.8 132059372.8 90666304.3 223959178.2 124427969.8 163623330 266785420.3 151705320.4 175817591 142357418.3 120956934.2 104326715.2 207481951.8 156062086.2 146396460.1 213323777.5 136132912.6 145542188.2 149505187 140167205 129454375.6 135480990.8 185599620.2 329237495.8 182388282.6 215488767.1 120233032.2 150025846.1 239205726.4 253797039.5 329555302.9 195560136.6 334373117.7 129650192.7 186112932.4 124961693.7 113915893.2 134251607.2 204140630.4 158371005.4 144178891.4 138267440.7 135515174.3 135032630.8 151704174.2 164853191.5 225235014.2 103999894.9 340015977 161334594.1 98874713.8 141524825.6 250860587 187333305.7 239099006 160029451.6 90848708.8 87581420.6 257041464.3 337863723.1 236488368.1 157866742.1 149130588.3 246283835.9 104661737.5 134868177 137370407.2 142803453.6 154293775.1 149581738.9 144583128.5 105797795.1 191097958 283403380.7 173665491.6 128458254.4 235883939.6 152212130.6 201216477.4 345810455.9 182293622.3 319021367.9 206302024.4 169210769 101573551.5 148516960.9 131262672.1 154575380.6 191393179.8 107667177.6 280480277.1 147495837.1 141257686.2 187921692.8 96222169.3 240610790 288573453.1 163824882.5 206694147.9 116975990.2 153691527.9 377076151.1 201187281.8 151618869.3 180021858.8 49641223.1 182300155.1 260544600.2 96818676.9 180261566.7 212771051 165249631.4 94473694.6 153676872.1 120527470.6 119304724.8 140304464.9 166472362.6 154220147.1 144480136 213626980.8 95101118.6 105816966.3 215376426.2 240549223.8 157221320.1 149873281.9 103317814.8 143232725.3 240473460.3 321970929.4 193854365.6 136168191.1 77194512.1 156316604.8 107629262.5 341950984.7 277007887.6 143027961.7 187588586.4 156126287.5 142062940.7 137070724.9 261606061.9 260469667 153108849.3 102361473.3 143897956 301973908.8 111723098.3 213802346.5 253173791.6 184749083.2 126887702.4 256093263.1 242155564.2 100617311.4 163337806.9 276173417.4 130355984.7 217067577.6 176386098.1 243332327.3 154119030.2 118404311.6 66874426.4 154509096.7 144238239.1 151555509.8 141740053.2 181250414.2 222564433.9 201240079.8 218689842.3 133220130 139650371 188346393.8 149364486.2 231333612.8 452795289.2 184231914 345531200 131758484.5 140796678.3 152789084.4 142905362.4 116277079.6 191829805.4 184742694.1 127336943.2 149822059.2 149727556.8 166175948.2 252893385 182823792.5 147343476 93015996.3 198445827.8 152086973.8 176479851.4 143453247 92840187.9 81811811.7 146117175.5 202604674.5 206090705.9 146652621.2 112322792.3 256355127.8 355010749.4 214926566.3 137050064 138978710.5 169770887.9 223804953.6 478.2929_38.2 C03805;C08719;C10706;C11171 Stearoylglycerone phosphate;Sophoranone;Lupulone;Sodium deoxycholate M+ACN+H;M+NH4;M+ACN+Na;M+ACN+Na Multiple InChIKey=GTPATKZCXDKGQS-UHFFFAOYSA-N;NA;InChIKey=WYJNATSMJAUNMZ-UHFFFAOYNA-N;NA 478.2929 38.2 4;4;4;4 478.329_40.8 4493437.8 0 664160.9 0 0 0 575260.8 65428633.4 5504078.4 1991760.1 93417289 2770752.7 0 90191897 0 140748345.3 44652019.3 0 0 0 90199195.4 0 0 0 0 560612 1850077.7 3795798.3 0 7118026.8 0 0 81859718.3 0 25080682.8 6622134.9 0 0 3908083.1 38289072.6 0 0 24869235.3 0 0 0 0 0 875139 388001.3 99278.6 5806230.6 3212690.9 5515188.4 12613355 0 9256616.4 0 0 8042242.7 126263732.3 0 0 0 0 10318748.9 0 0 0 0 0 0 11565221.3 0 7098192.8 5501496.3 4701313.5 6373611.9 0 0 13181309.9 15131999.9 0 0 6705835.7 0 19657755.1 0 0 0 0 21002841.8 3726809.8 0 0 154431019.6 0 4625668.2 3632677 5977580.3 3667450.6 7505537.3 5436244.2 3157467.2 0 0 0 7836195.7 0 17847346.2 3165556.5 0 0 5898470 0 4518586.9 8890112.6 0 4394942 0 10233017.4 0 0 5262217.9 5016829.1 7197267.9 128628104.1 14478020.2 0 10378397.8 9303790.6 12850014.4 0 14468490.1 118447208.2 0 0 0 0 18134049.1 0 13493181.7 124804120.9 0 0 0 3698968 7239755.3 8558907.1 0 8253275.3 9653402.3 9201852.6 7308909.2 5906012.9 6935885.6 10778504.6 0 0 15226028.7 18567435.8 10476297.8 0 0 0 0 0 13543861.4 0 0 0 199109938.9 16865668.5 8565614.2 9665304.5 10103798.5 6033561.9 0 10707099.9 9310976.2 0 8310553.9 9420581.4 0 0 0 0 0 10548494.4 13261466.4 6836029.4 0 0 0 105397396.3 0 9192633.1 8643789.1 14544088.2 17651945.6 15212106.7 15293890.8 7580892.5 0 17548419.9 36776053.2 56110669 0 0 5385244.3 52205295 0 0 39925955.1 24814877.9 0 14132043.1 0 8804948.9 0 28069953.2 0 19150383.2 13113149.5 6927378.3 20105590.7 11253568.8 0 6726340.4 12695125.3 0 7819587.9 12698658.8 5712512 37609554.9 10514332.6 0 34333387.7 0 8223022.7 24292733.3 29974040.8 21471783.3 16825921.4 15501623 14469289.3 28439306.8 478.329_40.8 - - - - - 478.329 40.8 4 478.352_25.7 0 0 0 452436.4 36902253.4 0 0 0 58418949.3 81246111.1 0 99318245 0 139968611.8 106169208.5 0 66686426.3 132072038.6 0 119961079.1 125503846.7 0 0 76220208.4 0 826832.9 1290974.7 0 304267793.7 174049616.5 69609756.8 0 0 0 0 229357403.5 124815492 0 0 80143518.2 0 114119575.2 0 0 0 107653557.3 0 0 0 743497.1 0 40427121.5 37572984.5 1881992.4 0 0 84199610.4 0 0 66992864.6 224827318.1 163317674.5 0 177147803.8 0 70417430.5 117504346.5 93561197.3 59970401.5 0 198899728 133658312.9 124357862.5 111245673.8 0 2825863.7 39752707.2 0 0 0 283088585.4 136004049.4 0 0 80666438.5 0 226578245.5 171311599.8 68075909.3 40247580.8 0 0 141893065.4 71513398.3 129329107.3 0 0 5142482.9 8650834.3 0 10395251.3 12034006.5 17265732.4 9623286.6 43240188.5 0 88215512.9 0 0 74943714.9 37710616.6 315957619.3 143082974.5 0 178719966.5 8872030.8 51670690.1 104232197.4 49113749.3 129573976.9 89893306.4 99211485.4 0 12280441 9266872.4 0 0 220668293.2 0 0 157844194.7 0 98630325.9 0 95000467.9 0 0 6411562.4 97021050 239984846.5 0 0 0 0 96686240.7 142568251.3 8191899.9 9230563.5 12012282.9 60379156.5 2326618.6 55335037.6 0 0 0 72163437.7 0 0 154737385.8 0 0 3930989.5 310590353.7 98758190.2 150999092.7 0 103981096.1 0 0 0 162803291.1 0 83648168.2 54587751.8 671478.4 0 85873125.3 111583701.8 0 47650785.1 203818895.8 65554373.6 113332987.2 0 140523775.2 65474139.4 179864404.6 173622794.3 18894957.4 162171294.5 0 39505044.6 114435021.2 181968194.9 138919242.2 110251189.8 0 0 55675873.9 23595222.4 91863892 25024950.4 23002979.7 21371700.9 21976468.3 0 27449175.2 105501715.2 0 76480371.2 0 0 135666647.2 0 0 112032302.4 28211093.6 191883049.1 18918109.4 267114953.1 108798445.1 96794607.4 27842366.5 32751343.5 88866361.7 180479173.9 20467522.8 118532784.6 19876296.5 102250189.4 206957847.3 99811795.6 18334958.5 62138458 18655273.9 23993518.9 286855053.1 0 0 22313433.7 19776665 0 0 30089543.2 29988158.2 27313992.6 20102525.9 478.352_25.7 C15957 Thermozeaxanthin-15 M+2H Unique NA 478.352 25.7 4 478.3525_106.6 0 0 1656879.1 3697745.4 659251.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2983485.9 3724879.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3445155 3714351.6 768190.5 0 2516693.9 1028269.1 1289839.5 131138.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3339664.2 396763.9 2579731.3 843145.3 0 0 0 0 0 0 142154.4 0 0 0 0 0 0 0 0 0 0 0 0 3669318.1 5090811.9 969938.1 1464913.5 4215012 6301370.4 2712319.6 1274689.6 0 0 0 0 0 0 0 0 0 0 413247.7 0 0 0 0 0 0 0 2745788.3 477198.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2012567.1 3568200.5 143313 0 1110425.1 2946870 1152269.6 931290.6 614798.8 762226.1 1157761.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2532004.3 4408544.5 1660845.3 1123012 0 671566.3 649304.8 0 0 614368 0 0 0 0 0 804899.6 0 0 0 0 0 0 0 5388476.5 6383544.8 1566581.7 973667.2 4540504.5 5903288 2679800.2 1685846.2 1106908.8 0 955753.2 0 0 602814.9 0 0 0 0 0 0 662822.6 0 747983.6 0 0 0 4640660.8 5126213.5 3789735.1 789627.2 1146146.8 0 1480760.5 962241.1 0 660262.7 1022210.5 1239924.6 201483.7 704201.1 0 0 0 990121.1 793067.5 0 679295.8 4362726.9 5660787.5 2217729.1 1715764.5 478.3525_106.6 C15957 Thermozeaxanthin-15 M+2H Unique NA 478.3525 106.6 4 478.6179_58.3 0 10083286.7 7556024.2 7254087.7 1040409.2 0 1776411.2 804692.7 2344064.7 765163.5 0 0 1522798.7 893025 0 0 1342946.3 1956038.6 1103122.8 882614.9 0 0 748797.2 0 727639.5 9312984.5 6610488.2 5286599.1 615661.4 0 1582999.9 1576360.6 989521.4 0 0 1805592.7 867540.6 1771487.9 720976.3 0 0 0 0 1217642.9 0 0 442176.5 827939.1 7945136.3 6227404.8 8505654.9 7813673.3 8595726.1 7637673 0 0 153882.8 949514.4 0 0 0 0 836544.5 566984.1 0 0 0 1249231.4 1600878.3 0 0 3418039.1 102313 0 6879794.9 8927165.8 0 0 0 856009.4 0 3271727.4 0 162288.1 0 436332.9 68947.8 0 754491 2750616.5 803240.4 0 5102460.7 1100579.4 0 752943.9 551849.8 5156090.6 5631479 6904943.4 6807728.6 6177295.8 7192393 0 817913.4 663833.4 0 983463.4 0 0 0 0 984916.1 1050928.9 0 1559803.1 0 0 933068.8 1116453.8 686676 0 918592.2 6038171.5 0 597671.1 6884986.9 599207.8 0 0 719416.6 1285854.7 995445.1 752161 848309 0 0 7251272.7 0 0 0 0 604616.7 786337 1283866.5 0 9183245.8 8100078 8531459.2 7514303.2 13727418.8 5340994.3 1458054.3 1414233.4 0 914394.3 2089103.1 941178.7 2226699.2 5171184.6 4137769.2 1170793 0 1416181.5 5421863.5 2664585.9 1123993.4 1042774.3 2509269 0 0 726291.5 1075821.9 6939830.7 5728048.6 0 0 682742.4 961214.9 0 1341626.3 1139734.3 989486.5 897060.3 1423334 1136472.4 0 1789762.5 696360.4 1207356.1 1487166.1 773676.5 923837.6 1244762.2 1278713.4 934127.5 8397267 9524176.7 8710612.9 8359411.3 5394648 6113095.8 767996.8 0 0 0 13390886.9 0 0 797646 962264.9 0 1874014.1 712563.6 880748.6 4066454.2 845744.2 0 1226542.4 879223.2 730811.6 0 6424593 5829063 0 988110 0 679011.3 756118.8 681735.8 0 4823274.3 1091478.2 815469.9 0 1186109.6 1054929.7 1124718.3 1057358.5 1239276 926190.4 0 1350725.1 6322171.5 5684573.2 7571727.8 0 478.6179_58.3 - - - - - 478.6179 58.3 4 478.8427_63 10718108.8 10423297.2 11785801.3 8725325.3 16153972.4 14526646.3 7919650.2 6212688.3 11000971.5 9451226 7856417 13675821.2 12592098.4 8238188.7 8460608.6 13163600.3 25165397.2 12368493.4 8330592.3 6240316.8 9933887.7 7750301.3 9626585.9 8765330.3 16102845.2 9362984.1 10238597.7 6429832.2 14830502.9 10434156.3 9680864.9 11974281.9 8564501.6 17443908.9 14859478.1 18609449.2 13637294.5 5830324.4 4292114.3 12137176.4 9916999.8 14177284 16823084.9 1912906.2 10284422.1 1586323.3 12042799.3 8058463.4 6214844.8 7501503.3 744254 2067974.3 5641753.5 5098319.5 9127803.5 8129317.6 17461096.8 10124579.3 10825540 13078133.2 17162449.4 13769854.8 11538043.5 7855414.6 15764073.1 16308729.4 13916083.8 13452765.1 17532100.9 8287159.4 14859511.6 8230195.9 8076319.6 13684730.9 7263057.7 8502318.5 4201013.1 12154585.9 15022676.6 17821460.2 10669893.3 7572089.1 14775784.5 13444446.5 15091470.6 4777098 14024623.1 6894155.8 6647531.1 7787326.6 8761903.2 6431769.2 3754669.7 6268201.5 10626554.1 16745302.2 4849036.8 5039796.7 6429020.2 2053464.7 2420400.7 3061116 6059966 5747293.4 5496390.5 3315172.6 10410731 10896536.2 14352636 16545778.7 8026262 6551948.2 2235663.6 5636306.9 7656005.5 5044686.5 19836807.3 11669083.3 10137168.8 14078335.4 8053740.9 9324680.2 10472436.2 7211014.4 7800732 4911519.4 13498391.4 15033712.4 9579446 9428071 10859290.1 15894650.8 13557876.2 4251452.4 11659989.2 11853175.3 13870611.7 7377015.4 11780481.9 11698669.2 13988255.8 13044666.4 15254725.8 7320107.9 18267830.9 13076795.9 9218361.8 7290631.2 2650853.3 6452495.8 7491073.1 14199791.3 15162452.8 9574697 7174379.5 17112953.1 9695605.4 14308649.9 10402694.2 7632601.5 14811241.3 14830890.7 13874295.9 6286827.2 22784119.4 10146172.4 9097861 6261085.5 7096063.2 9409374.4 8442357.1 16355470.4 11829141.8 3402853.4 8603556.3 15473848.4 14097363.7 10505632 11793245.3 12198790.7 11300666.9 20677311.2 9971531.1 9001923.4 4614288.1 10743226.4 4262305.6 8169186.4 7862491 11373698.6 6967555.9 6348493.5 9342426.8 13916954.9 8474520.5 5219158.6 2060357.8 10885268.4 2327534.3 3543108.3 7643542.2 8252585.8 5696849.4 11692686.1 4619786 5821997 11626363.8 9770963.9 7785131.6 13108300.8 4184583.8 10012872.5 9211111.7 4391549.8 15187189 15081874.5 9660696.9 8555399.8 8058418.7 12078428.8 7971391 9448799.9 7898910.9 5827707.3 14544898 9042739.7 21521301.9 10040645.4 11380213.5 7393741.2 8937231.3 3891136.7 10621706.9 16829003.7 2478463.6 14968041.9 7174462 9002509.6 15604595.1 11522157.6 10424174.4 10526221.1 16040413 4480577.6 3349704.9 3251791.4 17137997.2 478.8427_63 - - - - - 478.8427 63 4 478.9415_69.2 571626.4 0 0 539118.2 1078335.8 830456.7 766203.6 560806.7 931908.5 2682658.8 781363.6 789213.7 669023.1 752284.2 976005 1097248.7 1255419.1 710638.5 832083 878713.9 988454.1 828794.5 800013 674819.7 1259938.6 0 459728.8 647087.5 923476.1 965016.7 1044757.5 1208466.1 849228.2 1054804.7 901597.3 722666.5 762178.3 1038363 815323.2 763869 1131741.7 906064.6 935997 1278094.3 914659.3 862397.5 911831.9 675584 735500.7 712542.5 0 0 0 0 630403.3 870803.8 841348.3 923292.9 552299.9 0 1631450.5 738581.4 827033.4 819865.9 1135561.1 1080485.3 698429.8 693357.2 893399.2 1001648.1 0 618715.7 890780.2 1077133.8 0 0 904402.5 893373.4 944678.4 906049.5 946475.3 953822.5 1626037.6 305696.4 578432.5 591890.9 797535.1 1024099.5 829228.5 854962 772008.5 850054 1863661.2 1307709.8 686087 1340849.2 808417.5 0 660183.3 488811.5 0 0 0 959035.8 753455 727112.7 584024.8 920031.4 877876.3 648120.8 899072.6 730498.5 768496.1 788568.2 1257075 1158030.9 681367.8 588671 1001944.2 668160.3 1192144.1 682851.6 875708.2 551443 1163254.5 933226.8 1727916 815233.2 257643.2 618963.8 902167.9 1049125.9 982907.2 893761.9 1025460.2 2069268 732449.7 0 1019598.4 936968.8 818273.6 1105757 678091.3 687857.5 1047969 1219039.1 0 0 0 1207444 0 377785.1 413136.9 645176.3 1176565 1079499.2 763854.4 847091.9 615738 919407.1 862032.9 861827.1 449283.3 840814.2 978896.3 1203933.9 1382169.2 831336 1004264.2 1130318.1 813923.9 1646635.3 863294.9 0 442872.9 653583.5 478974.9 935553.5 798970.2 669386.7 1054974.4 1077820.7 835128 1039852.8 777986.2 647116.5 1100057.7 1064478.6 920834.7 1007593.7 1015936.6 604378.1 2031486.6 646585.6 1077268.7 1340337.4 931526.6 0 0 0 0 499112.2 1628203.9 520172.7 992295.8 531142.3 845160.2 807944.4 824148.7 789351.7 1070521.9 1089349.2 698415.8 645177.5 0 991448.2 685873.7 1549375.3 1061519.1 1324244.6 835539.3 776407.3 0 0 572997.7 482820 583712.1 0 789662.7 913458.9 1786136.2 1330465 1153653.8 966092.9 0 1121141.7 672423.9 796964.2 550722 1039170 1420761.2 1056629.9 736985.5 0 1421420.8 764663.9 980620.8 478.9415_69.2 - - - - - 478.9415 69.2 4 478.9693_160.5 0 7213234.6 3731190.5 5284269.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4893292.5 4423749.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 627119 73411.2 4203996.4 8222931.9 2955066 3550995.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10223425 3047331.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4773360 3458042.9 2181619.9 3847579.8 2080764.3 2015367 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4389388.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11367027.7 7158680.6 3043125.1 3946139.2 4483934.8 1013243.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7009086.9 693981.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9873839.6 7978134.3 2674474.7 3159190.3 2150679.6 3756479.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10050136.9 2755078.5 1007102.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3596091.4 2117685.9 2847597.4 0 478.9693_160.5 C19305 Trichlormethine;222-Trichlorotriethylamine hydrochloride 2M+H Unique NA 478.9693 160.5 4 479.0217_68.3 0 1040986.6 0 0 0 1338908.4 668263.5 0 701790.3 734122 0 0 0 0 6933546.8 0 546570.1 1196766.4 0 834657.6 0 0 0 0 707143.1 0 0 592464.3 818684 592215.7 1387234.6 827830.4 0 0 0 0 0 0 734717.8 0 0 0 0 0 0 0 735987.6 0 0 0 1337039.5 1799021.3 0 0 570073.3 2056324.1 715606.2 2071015.4 4551469.1 1391017.3 8571491.5 723348.8 513139 361522.3 742457.7 714339 1000120 0 1179545.2 1019301.6 455076.6 698631 866393.2 884525.9 0 0 345675.6 678241 797100.4 762969.5 946209.3 746386 696596.5 954646.1 0 703092.5 643321.7 0 1683501.6 0 999194.8 0 817482.8 0 0 800524.9 527078.5 0 0 1553710.2 801478.1 0 0 2733822.7 794728.3 548240.5 466826.2 397418.9 411929.6 826882.1 680691.3 339252.3 727793.1 887164.6 521971.7 4222413.1 274404.8 5715557.2 0 353015.8 326003.9 0 0 0 1533286.4 623795.4 1196802 885448.7 2203398.8 0 0 0 849912.6 0 0 0 0 0 0 519863 3997095.3 0 1280239.7 242486.6 598062.5 1121197.2 0 5255748.4 2109711.6 2623983.1 1509720.2 0 3489093.5 0 379129.7 975383.5 946136.4 0 0 0 500108.8 2535570.9 0 0 0 0 0 572209.2 0 0 0 0 0 4222715.1 0 0 736434.7 362255.4 0 491830 0 0 2793610.9 116185.3 4221517.5 0 0 0 0 0 0 711420.6 0 1777319.3 0 0 0 0 1073838.3 2331625 0 0 465744.2 464964 440914.7 802885.3 391190.2 1098219.5 810060.1 0 243706.5 624939.5 1003048 789317.8 0 766712.7 557035.7 511894.1 0 1172274.7 0 1029233.7 0 3833719.5 1575552.1 3121286.8 188894.9 2039427 661401 7414745.3 615865.7 2066370.3 1034449.3 3445569.8 0 0 1221419.8 0 0 0 642018.9 880170.9 0 0 0 0 113355.5 479.0217_68.3 C15352 6-(Dibromomethylene)-17beta-hydroxyandrost-4-en-3-one;6-(Dibromomethylene)testosterone M+Na Unique NA 479.0217 68.3 4 479.1499_70.5 0 0 0 0 0 1364248.7 868172.4 922385.1 69615.4 3885558.9 0 0 0 0 670749.9 0 0 0 0 0 0 0 0 0 0 0 0 2020061.1 0 0 0 1773693.1 0 0 242903.1 0 0 0 519352.3 0 0 210459.5 1046435.2 0 0 1451687.4 27717.5 0 0 0 0 0 0 0 0 1958824.8 972741.5 647369.3 0 2012566.3 0 0 0 0 0 332371.7 1142460 776094.8 0 0 0 410835.6 0 2302411.4 0 0 0 0 481034.8 329707.4 0 723590.3 556290.2 0 0 781218.7 0 0 439053.3 1434135.9 474780.2 0 5464601.6 1274423.6 547620.5 0 619118.6 0 0 0 0 0 0 0 0 0 0 0 0 1410878.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1550200.4 0 0 120277 0 493323.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 858985.4 0 172913.2 2736120.7 0 0 2435115.5 0 2685479 471556.4 0 244517.4 0 0 0 0 0 0 0 23232.5 0 0 0 0 0 0 0 0 0 0 0 722093.3 1847010.6 600507.5 0 0 0 274313 580992.9 545294.6 0 1560667.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 713724 0 0 852849.7 0 0 576105.7 0 684526.7 1267893.1 0 0 429259.3 642568.5 0 0 0 0 0 3855961 356429.2 0 0 0 3560223.9 314077.9 0 0 0 0 442804 0 0 0 0 479.1499_70.5 C00445;C03582;C09312;C09314;C09317;C09925;C11095;C14285;C14393;C15196;C16627;C19538 510-Methenyltetrahydrofolate;Resveratrol;345-Trihydroxystilbene;trans-Resveratrol;Seselin;Trioxsalen;Trioxysalen;485-Trimethylpsoralen;Xanthyletin;56-Dehydrokawain;Clomazone;FMC57020;2-Hydroxy-4-methoxybenzophenone;Oxybenzone;Benzylparaben;Benzyl parahydroxybenzoate;Benzyl 4-hydroxybenzoate;34-Dihydro-89-dihydroxy-1(2H)-anthracenone;Albendazole-2-aminosulfone;446-Trimethylangelicin M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+H;2M+Na;2M+Na;2M+Na;2M+H;2M+Na Multiple InChIKey=MEANFMOQMXYMCT-OLZOCXBDSA-N;InChIKey=LUKBXSAWLPMMSZ-OWOJBTEDSA-N;InChIKey=QUVCQYQEIOLHFZ-UHFFFAOYSA-N;InChIKey=FMHHVULEAZTJMA-UHFFFAOYSA-N;NA;InChIKey=DKKJNZYHGRUXBS-BQYQJAHWSA-N;NA;InChIKey=DXGLGDHPHMLXJC-UHFFFAOYSA-N;NA;NA;NA;NA 479.1499 70.5 4;4;4;4;4;4;4;4;4;4;4;4 479.2962_38 38443166.5 37745285.3 31967130 33404859.2 21904180.1 43527440.2 66633324.9 50718595.3 59885896.4 56734122.4 64893913.8 37792249 27668674.4 33234493.2 38658055.6 49483939.6 32551701.3 31711886.1 98874501.5 28161248.5 31878755.3 72116124.3 63621925.7 37163470.3 38094399.8 32322559.7 31974969.3 93911271.6 74154791.4 51077330.1 36351978.8 64260010.1 50570741.8 40539077.5 25548316.5 56396536 29126547.7 45182889.2 65809099.4 36384691.5 55389689.8 44182087.2 33877850.6 30008438.5 59999898.9 46444018.9 37886560.2 58829301.4 33016177.7 32064667.7 38632441.5 30812679.8 31884372.1 34559187.6 40445023.7 67258617.7 37400480.4 56195839.1 29195638 32924383 59610968.1 66659038.5 93731707.4 37981690.3 86634001.1 38682093.5 58927271.1 36869012.4 25634870.5 31852941.3 73707976.4 36641132.6 35274143.4 31377125 34023291 34176363 40678178.5 50147864.3 61098101.6 38650341.5 68304924.8 36205231.3 27228088.3 36659998.2 73688430 37405759.1 53952651.6 47899822.1 31729601.2 31059540.1 54756998.6 76258849.3 60024073.5 37425737.8 38195143.9 68621282 34840312.7 30898118.4 33455135.5 36066628 27312309.4 38043864.6 36691041.9 34639842.5 54019665.7 62071569.9 32368232.1 29855632.5 49093464.1 39588940.4 58807628.5 90669249.4 49833075.9 80180536.2 58846225.8 42162293.1 42852193.4 49515499.2 25977445.5 48064389.1 53709313.7 38523660 51047783.3 37493560 42439989.7 54528726.1 34196279.9 50098260.7 47518915.8 33142251.1 44417884.9 31522934.8 40729238.9 102279904.9 31895017.7 42363182.7 43983867.4 10612567 55995730.4 66621556.6 25430614.9 44548504.7 58073132.5 51851018.9 31062921.6 33756986.9 32274095.6 23100742.2 33027220.1 46729588.4 36828705.6 35881917.6 56259040.4 31448527.7 30110742.4 50195153.3 22857079.1 41192678.8 46856320.3 36000155.4 34175895.7 57764960.5 64520233.3 47552118.4 28816923.1 25165136.6 28052777.8 28737104.8 53486963 64994539.2 39647226.6 63105588.1 22921047.6 37234355.8 35511161.6 72414561.4 66428692 40940697.4 33143139.5 43454674.9 86540093.9 32172353.9 49997269.8 62288574.3 35952780.5 53347264.2 68680188.3 63605886.4 29901057.9 38596526.4 78452258.7 38581799.2 80852337.6 40203917.4 61666910.9 31425317.7 30784303.3 17711421.1 39867926.9 47509503.7 42339141.6 36536919.9 48607814.4 67756573.8 53323852.2 58005108.6 51712304.3 32577662.8 48821252.3 31520255.6 50896941.2 102531339.6 46966836.5 86448768.7 43778067.8 30361840.4 28229689 36952826.7 20326568.5 56908090.3 33945916.2 32494833.8 37802609.2 38362582 50517421.3 33113403.4 44987903.6 29823340.5 26691070.9 61662099.1 37773076.1 43590245.6 41023152.7 20951588.7 12873137.6 34354410.7 64253123.5 47269194.7 59112128.8 35529726.6 53376662.3 86895621.4 56849994.1 36108319.2 38594212.7 44383374.9 38052663.8 479.2962_38 C08834;C12454;C16500 Polypodine B;Anatalline;2026-Dihydroxyecdysone M+H-H2O;2M+H;M+H-H2O Multiple NA;NA;NA 479.2962 38 4;4;4 479.3333_38.5 0 14795291.7 719851.9 206966.9 0 0 59635837.2 59655544.7 0 52560623.8 0 35076961.3 0 27719333.4 33390054.6 43197157 16074835.9 26294656.7 90187422 0 28425265.3 67726947.5 57729964.4 34160281.6 0 0 5339439.5 0 63183474.8 0 30358850.9 54604377.6 0 34199015.4 0 51939730.1 27610859.8 0 60206672.7 0 43597543.6 33644740.4 32487848.4 0 54091364 34724558.6 0 49953162.7 0 0 0 0 0 0 0 47417708.3 0 45802641.4 27434106.7 36002023.5 0 0 0 44613114.1 0 39699378.5 49703791 34573536.6 13128421 15715683.7 69953998.9 0 35827885.9 0 0 1301416.1 0 0 0 0 95030749.3 41763198.8 0 34743261.2 43632063.9 39678212.9 53009361.9 24594943.8 26940775.2 0 43909197.6 73665849.3 0 29541956.3 24208298.1 51083914.7 0 482929.7 1379516.4 0 0 0 0 0 0 0 0 0 42772199.7 0 45769842.1 61671942.8 0 71688651.7 43085734.4 36188160.1 0 44790149.9 23794576 26269781.7 44610855.6 0 42160473 449875.3 0 0 0 0 40323910.3 0 0 0 0 94038138.1 36826236.8 34803929.2 32371911 0 47994666.1 46166145.5 0 39794229 50417939.7 0 0 32419160.2 0 145382.2 0 0 0 0 0 0 2646364.5 0 0 0 0 30704477.1 0 0 51468469.1 0 0 0 0 0 70075107.7 46361995.7 31100947.2 0 10808005.1 13590048.4 0 0 0 35807562.6 26558770.9 37829032.9 0 0 51780007.3 60236744.1 35782521.5 46295963.3 0 0 28751868.8 36878559.5 69595001.3 35351925.5 74453954.4 0 0 31872713.5 0 0 0 0 17834262.5 10102488.7 0 0 0 0 41808400.5 0 0 0 0 0 0 0 0 0 0 41449922.9 0 0 40910748.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12147244 14953216.9 13703064.7 0 479.3333_38.5 C15720 Lyngbyatoxin;Lyngbyatoxin A M+ACN+H Unique NA 479.3333 38.5 4 479.3561_32.1 22233240.1 28516748.5 4859920.3 4469926.6 26212420.9 41036853.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 52200043.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 35868767.1 6350627.1 39071785.2 31381487 24917941 21736815.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13569535.1 42919358.3 44767631.6 66118663.1 28087065.5 0 0 0 0 0 0 0 0 0 1185623.4 0 0 53318127.7 0 0 0 0 2456306.7 12501487.5 27051512.5 25569795.1 0 8551.5 0 50017915.3 56025824.2 31214182.6 25075157.1 0 36918557.7 0 0 44447657.4 0 0 0 0 0 0 0 0 0 0 0 38282449.4 49995677.8 0 43549401.1 0 22145876.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 489091.9 27370353 38991409.6 0 0 0 22045468.7 0 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504425.1 1807437.3 0 880883.8 781577.7 898623.9 0 0 511934.4 0 0 1005692.3 626834.8 661235.7 460594.1 674688.9 1247283.5 509778.4 780160.5 343068.3 0 561033.6 0 409680.2 877255.9 736111.7 492354.9 371587.5 0 825071 399158.9 424707.3 0 0 0 0 0 0 550116.9 529225.3 456506.9 723367 2088305.2 560721.1 304034.7 0 1360632.2 623732.8 341869.8 1143435.6 0 266743.4 1052738.1 333616.7 659419.2 735637.7 705872.4 1000244.3 0 0 827759.6 543691.2 0 0 641746.8 689221.4 918946 193579.9 725954.9 667416.6 0 773602.3 58791.1 168521.3 545376.4 1000248 535937.8 799636.8 796000.2 0 0 0 0 480.9422_69.5 - - - - - 480.9422 69.5 4 481.0217_65 8002732.9 5477138.9 5180541.2 5263820.4 8183403 4607985.6 4712371.9 4156546.3 4155079.2 6248378.9 5029886 5735751.1 7131530.6 5657510.3 4664055.8 4818615.4 5172936.1 5315580.3 3975689.1 5183680.2 6199041.1 5201609 4726536.2 5184750.5 4884164.9 4740520.2 3726040.6 5857906.4 4879590.2 5172299.1 4460889.4 5158144.3 4671764.9 5372776.8 5114157 5756154.5 5367165.8 5247730.2 5125297.3 6180660.4 6379213.9 4763491.3 5497967.7 8635611.7 6822927.7 7120590 7860288.5 9678655.4 5270992.2 5070686.9 6785479.5 7044186.9 3829482 4854018.3 5448882.9 5526908.1 6020685.5 6596621.5 7446985.3 5089347.1 5336779 6050852.7 5435541.6 6612850.7 5042877.8 6742821.8 5940069.9 5937485.6 8995070.9 5584452 6017413.8 5866374.3 4986974.9 5963023.7 3748238.4 4650389.1 4657498.6 4434438.2 5834257.8 5924788.3 6106318.6 6649687.9 9258303.6 5458415.7 6903702.5 5571725.3 6479190.1 5876353.1 4581887.3 5934365 4864227.9 5010642.5 4360033.5 6037314.7 6054734.7 4325023.9 6455134.1 3984779.5 3928618.1 4277524.4 4493727 5198002 3544350.8 6894547.8 5985153 5821532.9 5474851.4 6187382.3 6455567.5 6161323.6 6704643.3 5566639.6 5427001.8 5092533.3 6146365.1 6049787.1 5624934 5779342.5 5503788.5 5332429.7 2224314.3 5128923.3 5189510.8 5153292.5 5291490.4 5751058.9 5708223.9 5168949.1 5548407.7 5273001.9 5438805.4 5938700.1 5493257.9 6047735 6269031.8 4595794.2 5669780.4 12023178.3 5035419.9 8221112 5505271.3 4830798.8 6043287.5 5623773.5 4921831.5 5849104.9 5468363.8 5832961.1 6483034.9 6591260.8 7460716 4061067.1 4950138.2 4926681.2 5804392.7 0 5449707.9 5404485 6337960.3 7208294.7 7242391.3 6815037.5 7152444.1 7461112.1 5316333 5316076.4 6345020.7 5193501.9 2917590.5 5849471 6099690.4 6013000.6 5723713.6 5602546.5 3989574.9 4637251.2 6390566.6 4322265.8 5233720.7 6501280.5 6424135 5903488.9 5649241.6 5962096.3 5500034.6 2824599.7 4330404.3 5483062.2 6344289 5567566.2 7160431.3 6111571.9 7007335.3 4314751.5 5772702.3 3688604.1 4104741.3 3236104.7 5230770.6 5310888 5576774.1 7020936.9 5097879.4 5698892.2 5144100.6 6372525.4 6500838.6 6385679.5 4917536.6 9155322.4 5707350.5 6306224.2 6757941.1 4752174.2 6097329.2 4725646.5 4737824.6 5195520.4 6785056.4 3594559 5116206 6959808.6 5095775.1 6448461.2 4765414.9 6000989.3 7393885 4041626.6 6329818 5290608.8 5958577.6 6287755.7 5660522.6 5826725.9 0 5918414.7 6435082.6 3644186.7 4965867.3 5468371.2 4208509.3 4120885.7 4804651.5 5638905.8 3342283.8 0 4794158.6 481.0217_65 C18867 Metosulam M+ACN+Na Unique InChIKey=VGHPMIFEKOFHHQ-UHFFFAOYSA-N 481.0217 65 4 481.2321_49.9 0 2063909 1271666.9 2037515.9 645573.3 2664012.9 3359743.8 1158181.1 4276860.9 0 0 1295661.5 1070862.3 988104.3 974084.9 2593336.7 1048240.2 646271.2 0 3730320.6 3432984.9 0 3663843.2 1712906.2 2598890.5 2801073.5 0 0 5725428.5 1295163.3 1729961.2 1049210 1801311.6 1320866.7 0 0 3460798.7 5452822.9 1240928.8 590185 1931006.3 1264322.6 1375783.6 730094.5 0 0 912824.6 0 1022665.4 2371574.3 0 3759764.7 0 1167663.6 668649.1 1153310.3 1897301.8 2398918.9 1529869.6 1020686.6 1225912.8 0 4020566.3 5807873.6 1346157 0 1055169.7 1484627.4 1710863.7 1129549.4 1510443.7 1216598.7 1617585 5122225.6 0 0 320103.2 0 1300113.6 1247706.2 1815368.2 2962186.3 0 891555.9 0 0 0 2462665.8 0 1407922.1 0 0 4474069.4 3169038.3 0 0 1416944 0 0 0 0 2286268.3 0 0 0 0 0 2674461.5 4758747.6 0 940904.6 0 773512.3 0 0 0 0 1063646 0 1248219.5 0 0 0 0 0 0 0 0 0 0 984435.2 0 0 0 2759124.2 1842461.9 1725324.2 0 0 0 0 0 0 0 716469.7 0 0 0 0 0 0 2069204.2 2544688.9 2037873.3 0 3643960.7 2334974.9 0 2975946.4 2742059.5 0 5324227.8 2627117.3 2979208 1452804.5 0 1608738.9 3958790.5 0 1454207.6 3690231.3 6979398 1309336 0 1585743 1311625.3 813063.9 0 2844003 2187113.9 0 1604470.1 1207213.9 1439967.7 0 1152365.2 0 1369940.7 0 0 862635.8 1530120 0 746980 1041370.2 1010076.3 0 1589754.5 0 0 0 0 0 0 0 0 680850 4284563.7 0 1211560.2 3983219.8 0 1286592.5 0 1450894.2 1309424.7 0 885511.4 1859555.2 0 0 2376844.5 0 0 0 0 0 0 0 1026765.9 0 1646717.1 1702404.1 0 0 0 1553341.7 0 0 918193.4 4238080.4 0 1079811.5 0 0 0 0 481.2321_49.9 C03805;C04303;C07704;C15026 Stearoylglycerone phosphate;N-Benzoyl-D-arginine-4-nitroanilide;Bz-Arg-p-nitroanilide;Moexipril;L-365260;N-(3R)-23-Dihydro-1-methyl-2-oxo-5-phenyl-1H-14-benzodiazepin-3-yl-N-(3-methylphenyl)urea M+2Na-H;M+2ACN+H;M+H-H2O;M+2ACN+H Multiple InChIKey=GTPATKZCXDKGQS-UHFFFAOYSA-N;NA;InChIKey=UWWDHYUMIORJTA-HSQYWUDLSA-N;NA 481.2321 49.9 4;4;4;4 481.2539_43.8 0 0 4667137.2 8833846.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2484349.9 9585210.5 8491468.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5165676.6 9408154.8 0 0 5375806.8 12757881.3 4182049.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8173378.5 0 2602790.4 3584457 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4661904 4953264.1 0 0 4314650.4 8783318.4 5493462 0 4219747.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4544126.2 0 998935.1 1910876 0 7843444.3 0 0 0 0 0 0 0 0 1001279.9 0 0 0 0 0 0 0 0 5471823.2 10504226.1 4396868.1 10384037.7 5689075.7 8951757.7 4284892.5 0 1839947.2 3014624.9 0 0 0 0 0 0 0 0 0 0 0 0 7575077.2 0 0 0 0 0 10567373.2 3251931.4 1910565.8 5404793.9 0 0 2894179.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7668173.7 9177347.6 2923744.4 0 9248154.8 7974078.4 5240596.1 4340206.2 3970373.6 2866243.2 0 0 0 0 0 9234505.7 0 0 0 0 0 0 0 0 0 0 10781118.9 3842288.4 5481482.2 1583427.2 6934459.9 2677673.5 0 0 0 0 0 0 0 0 3285589.1 0 0 0 0 0 0 6271034.4 4624038.6 0 6490907.5 481.2539_43.8 C00884;C01262;C04138;C06503;C08182;C10357;C17659;C19515;C20008 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;Hydrogenobyrinate ac diamide;Hydrogenobyrinate diamide;Hydrogenobyrinic acid ac-diamide;Prednisolone tebutate;Prednisolone butyl acetete;Parsonsine;Cinncassiol E;Ptaquiloside;Braxin C;Hoffmanniolide 2M+H;2M+H;2M+H;M+2ACN+2H;M+Na;M+ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+2H Multiple InChIKey=CCLQKVKJOGVQLU-QMMMGPOBSA-N;InChIKey=MYYIAHXIVFADCU-QMMMGPOBSA-N;NA;NA;NA;NA;NA;NA;NA 481.2539 43.8 4;4;4;4;4;4;4;4;4 481.3127_37.6 12397925.1 17690011.7 16035998.5 16762747.4 8422238.1 15064636.7 16512817.9 19934188.7 14302628.5 20315555.4 20412819.3 10917594 9444393.3 11812739.8 12430666 13216722.5 7248257.4 10345138.2 39050149.4 5596335.8 5055537.3 22933110.8 17105208.4 12634479.5 10079405.7 13068260.3 16512161.2 34610469.6 22814395.9 12661260.8 8166677.9 20449610 7819383.8 6651332.9 6939364.6 8507338.2 11653220.2 11714047 14833099 11053570.3 14100845.2 10270496.3 11257509.4 6536933.9 19057638.8 15894049 11232075.6 11853614.1 16490585.4 16701088.8 18793305.3 16723761.2 12497459.9 16095600.5 16561226.8 17328995.6 16390482.6 21543371 5539120.7 20653394.3 14734486.2 18167076.3 18993140.2 14826829.5 20939263.5 7114781.3 13980728.1 6472508.1 5214455 4071111.5 18077020.3 8361593.1 13388502.5 17096979.6 14699730.3 12563064.5 6953878.7 15074741.3 15736553 8895782.5 37431335.4 14996036.1 8162586.7 12956558 17299302.8 13751924 16570134.6 12409595.9 15791335.3 4984477.9 13006704.2 37181627.2 12331649 19159518.7 11510526.4 19381756 7436325.6 14455182.6 15333979.1 12710728.1 19560632.5 18640398.5 16911457.5 5877191 19225248.9 23592714.1 8803427.3 16161529.8 11827832.4 12487032.1 8081670 37526959.6 7514970.8 17079557.2 10246162.7 12515133.8 8249362.7 11045164.5 14693867.4 10818955.5 17923184.3 9738618.9 19081167.9 17567383 8459583.1 11030094.7 12365039.7 16025884.7 11101140.2 11358593.4 15201286.4 12424316.4 10056680.3 40241968.3 14156354.4 10522557.9 9215879.6 4181218 12104768 13616814.8 10723867.6 12467415.4 18814968.5 11744424.8 9470754.7 8586417.5 16292072.2 15926596.8 15028108.9 23269112.1 18828424 14688244.2 10781605.2 8178504.1 2947771.8 11450027.4 14254841.9 12173928.7 12294510 12308233.4 12213682.6 13094065.2 16067336.9 6162840.8 10696951 9620842.2 8325154.4 9549318.6 28656147.6 16170883.8 5728609.5 35784693.8 13051860.5 18713774.5 18275202.2 16732839.3 10603840.8 13197008.8 7163865.3 12262659.6 31590995.4 11777447.5 12300141.9 16229163.4 11668714.8 13578756.5 17766237.9 28897128 8988271.3 9545270.1 13647624.7 11530887.7 12669867 11824021.3 17622523.2 12145164.4 15474855.1 6870451.4 19928787.9 22354685 19376490.8 18001312.1 16557957.5 24772405.6 12155299.6 19770094.4 9079162.3 9265690.9 7976858.6 8789473.5 13935805 38403693.6 13012703.8 17524034.5 7199938.5 6747203.4 4834392.4 8374588.9 9960744.2 12032719.4 12867691 10438484 19134683.2 15943710.5 19598322.5 20581447.5 8039444.7 7562869.2 5935296.3 14251174.9 8778265.9 13247948.1 11935696.4 7829708.7 5045621.6 8190426.8 14516825 16169698.3 11770765.5 7909347 19613289.6 16080917.7 14104470.6 14065249.2 20024176.9 22106550.1 23838338.1 481.3127_37.6 C02633;C08811;C08819;C08838;C16499;C16992 20-Hydroxyecdysone;Crustecdysone;Ecdysterone;Ajugasterone C;Inokosterone;Pterosterone;26-Hydroxyecdysone;Callinecdysone A M+H;M+H;M+H;M+H;M+H;M+H Multiple InChIKey=NKDFYOWSKOHCCO-UHFFFAOYNA-N;NA;NA;NA;NA;NA 481.3127 37.6 3;3;3;3;3;3 481.3493_39 20662545.8 19065173.9 22805975.9 23624652.2 14419741.5 28266272.6 28322483.7 25401167.9 21527476.1 30850788.9 27626088.4 30145016.9 14759530.4 19007749.2 17861369.6 18790783.6 15587212.4 16417362.3 31710146.6 18772499.6 20553356.9 38934690.6 26070924.7 19899838.9 15302576.1 25606716 25928211.6 35566615.1 40131625.1 31112454.5 19883348.4 26736240.8 41392281.1 21223908 18688599.7 28475541.9 19223235.4 17434267.1 23139935.7 19877884 18910373.3 32862383.3 25520382.9 18175690.2 30727096.4 37238643.6 19812550.7 19937547.5 22658369.9 23612719.2 22771055.9 26052730.6 24679879.5 25735218.6 19306540.9 23693560.8 16700454.5 17465317.4 18128530.8 20925263.7 17761317.7 23259046.4 24324315.7 21415562.2 15766347.6 26240526.5 43870140.4 22841477.4 23450890.1 14720045.5 24353424 22782547.7 24837930.9 16179586.9 26649990.5 28723843.4 12151145.3 32319273.3 26063382 25533747.5 20729262.3 25740782.8 19715807.9 22618979.6 32639039.3 50542443.2 27317670.1 18109194.8 24170000.4 14204884.8 26132856.5 22580891.4 24478422.7 15874466.5 24748562.4 23610357.7 33815665.5 25545961.9 26650286.5 22242373.1 39943338.5 27745956.1 27450982.1 24868658.2 30774600.4 18888554.8 21939656.6 17022858.9 23175204.9 26851723.4 18602882 23418007.5 25009427.8 17430620.6 31639595.6 17427046.3 38097384.6 23931209.6 14612072.7 41356693.8 18796962.4 30573206.4 19310465.3 30716769.9 25888173.9 23355466 23574042.3 16479695.7 24377648.3 22538342.2 18846994.1 38490681 19220853.9 25832296 14449634.4 29616091.6 15875636.7 13832298.6 29573816.2 21331995.4 25979232.5 23925214.9 15358478.7 16658104.8 19770440.6 24842514.7 28355471.9 26664599.2 22147946.1 26004231.4 31708609.7 27181210.1 21782295.1 20014538.2 15605372.8 16185124.2 13584591.5 20657254.3 23435372.4 18165706.4 25839674.2 31671129.1 16498809.6 19910340.2 26232884.1 33049681 25174013.4 20049124.4 45689998.1 14187601.2 13060701.3 13854099.2 27860930.2 27895952.8 30611246.7 23713155.3 22446229.6 17334118.3 23922322.6 24026000.9 39547885.7 20105082.6 19226034.5 25654237.5 22595883.4 17006255.5 25768644.2 25548396.5 18390587.6 19788671.8 30418741 12786971.7 19499299.1 23522335.8 29163775.3 24910232.1 29889413.2 29300605.4 27810135.7 22654778 27066310.3 27510353.8 25173788.3 29006926.9 22714467.8 27108635.1 18959300.4 15918304.2 28889998.4 15437658 19944935.2 31633406.1 40735971.3 24923194.8 22869872.3 17429988.1 39083433.1 15454831.2 19289137.2 28002683.4 33852870.3 20276007.5 27956396.9 26606903 31440483.7 18276507.5 21887378.5 18574462.8 7583563.4 19732495.9 17779225.9 30070352.2 12923773.4 15955503 0 16303472.2 30880013.3 20539358.1 32343155.8 18680695 21423740 30408291.3 32405800.9 25611291.3 26369441.3 23291071.3 26409532.8 481.3493_39 C08814;C11049;C19873 Brassinolide;24-epi-Brassinolide;26-Hydroxycastasterone M+H;M+H;M+H Multiple NA;InChIKey=IXVMHGVQKLDRKH-QHBHMFGVSA-N;NA 481.3493 39 3;3;3 481.9394_62.7 0 0 0 0 2443729.8 255519 633375.1 1114367.6 991662.1 807794.2 646471.7 919415.4 385398 398459.5 3136814.5 0 259858.8 473267.7 973489.5 1031569.7 764031.3 1246158.8 400622.6 0 3918650 527156.8 1284882.7 1473109.1 269790.3 786846.2 3187423.4 2895963.8 2555453.8 0 1193297.3 320761.1 279651.3 7559491.1 700340.4 825859.9 0 0 0 0 1092425.3 0 0 0 418520.6 950081.8 0 0 2193987 759884.5 1241412.1 10333.1 2183359.6 596973.1 0 1305023 659276.3 0 1062408.9 1614809.4 537885.9 977056.2 948618.4 4227359.6 381386.2 1325659.3 0 650639.3 0 942242.6 2173465.1 2060181.6 99079 24618.3 588785 1150022.3 585420.8 1413823.3 1053890.7 754626.8 0 776589.8 1206797.9 7571243.5 1450893.4 0 0 0 666158.8 0 0 127456.5 467073.6 423475.8 611222 0 0 1608155.8 0 4405327.5 2342358.5 1059000.9 227014.5 2144197.6 0 637511.9 0 345003.6 352703.6 0 626333.7 684452 0 0 0 0 590136.1 0 0 0 2850735.7 890471.3 1444993.6 1248114.9 864648.9 0 566379.7 748388.1 973862 477443 0 0 2399368.4 0 4231681.7 0 0 1038881.3 134182.3 0 407460 1074538.1 2035312.4 783305.6 0 0 1130411.5 0 2603351.9 2579238.3 0 0 0 539464.8 0 817495.8 685949.3 0 2225476.8 499836.1 0 492381.5 0 1841233.2 93546.5 3442452.8 357574.7 0 771491.6 216410.1 0 568918.2 346526 1577895.6 1071462.1 1802026.9 0 0 0 2684112.6 849978.2 0 5760430.9 0 1160528.1 0 212816.2 309834.4 0 1965396.7 1419549.7 1634523.1 0 0 0 0 789524.8 406298 647702.1 0 333634.3 274491.9 579799.2 0 998824.5 1241081.4 452725 1251330.5 1889992.6 861364.6 483137.4 761934 4364353.9 7051101.9 0 1686916 800634.8 0 534028.3 454996.3 234550.6 1107042 0 318990 635055.6 750678 908787.5 1517037.9 0 749598 0 337587.8 681814.9 2050818.5 3879911.3 741451 590975.8 0 4045546.3 197655.8 564154.9 0 0 481.9394_62.7 - - - - - 481.9394 62.7 4 482.0901_103.6 1414368.8 0 0 0 1223699.6 820863.1 608655.1 0 537020.6 635605.1 0 335418.3 536577.9 539412.6 367053.8 724862.5 628581.2 489758.4 0 484384.2 375543.6 703549.7 818040.6 405631.1 679283.5 0 0 443014.5 495439.5 868779.5 550109.6 913244.6 551455.4 413465.6 481859.2 458572.4 325848.2 468890.7 418862.8 451353 686048.2 576689 577172.3 972142.6 670597.8 785287.4 848673.9 1210879.4 0 0 0 0 0 0 462093.4 850504 535596.3 618327.9 1400885.3 627903.5 709595.8 538397.7 1266727.2 563415.8 610395.5 503308.1 877676.7 779092.3 1140083.7 0 554830.9 614939.6 572934 0 0 0 673327 454558.2 465562.3 441340.8 522703.4 0 560009.8 434213.7 733933.2 796227.4 485189 917841.1 572320 1005766.3 645867.1 411605.7 632701.2 1183772.2 622176.4 406793.1 441118.2 0 0 0 0 0 0 588699.7 1174299.7 475511.7 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3991369.7 4316926 2309485.1 3997024.2 3887837.8 4484128.6 1164643.8 2821368.6 1795657.1 2855502.6 2800737.3 3447925 2509689.9 3461186 4566987.4 1529922.2 6339310.3 2553064.4 1167864.7 8456319.8 2801798.6 2303172.3 3202013.9 2326464.7 3120830.1 2643212.2 1628335.9 1680434.7 3905981.4 2014768.2 1974808.8 1641391.6 1743789.5 5513686.3 1860455.8 2168321.8 3429796 3823573.4 2898084.9 1473649.9 2300944.4 3680900.9 2362747.7 265130.9 2640834.2 2061097.9 5108771.1 4644252.3 681487.5 2658600.1 1114849.8 498356.8 2089383.8 3589912.8 3781477.7 4701983.7 3621218.7 4658468.7 5260703.3 2818699.3 2501923.6 4041228.2 3498723.7 4218322.9 3079869.8 3704310.9 2115750 2242098.9 2960001.7 1980113.3 3798431.7 1407592.6 772690.1 2707759.8 4083470.1 5478201.5 1701208 4248273.3 2600047.2 2434518.2 3403595.1 2423682 813895.4 2482233.1 3794289.7 5048082.2 4623160.8 1815622.1 1704679.2 1017566.8 0 482.807_57.7 - - - - - 482.807 57.7 4 482.8571_21 0 0 0 0 0 0 190130.8 0 0 579428.3 0 0 0 166237.2 0 175682.1 0 0 166421.1 0 0 0 0 0 0 0 0 0 0 0 2724665.8 0 0 0 0 0 0 180388.5 0 224693.4 217881.2 1441649.2 228943.4 290642.3 219918.9 239729.6 228725.8 794235.2 939861.2 0 0 79547.4 0 0 94643.3 103214.1 118423.3 112622.2 116485.5 154364.6 159469.1 142281.1 112942.3 951189.8 108451.2 1187393.9 118233 131787.7 132861.8 1043640.9 76761.8 3107224.3 108842 139816.8 1241374.2 0 1915727.4 142470.6 1504814.8 124940.5 131371 586478.9 1265297.1 93992.7 686051.6 103072.7 2762946.9 94744.3 120865.2 89781.6 940458.9 1355858.7 124245 150254.5 173666.7 138580 460310.9 0 0 1336454.8 0 0 0 1242934.7 548194.9 0 34099.4 1124174.3 1064447.8 668578.4 1602777.8 27832.5 0 32495.4 1562104.6 32840.8 17225.5 893 985160.7 0 874529.1 7334.7 11472.8 988403.6 20781.3 1346205.7 1127260.3 16595.5 8016.9 371939.4 18169.1 41866.9 36806.4 15285.1 922165.3 376462.9 2044312.3 51646.5 28487.7 947769.4 101179.5 31141.4 1178253.5 13577.5 76610.7 876199.4 1721037.1 0 2948494.7 0 795225.6 0 0 16177.2 67313.6 31895.5 50992.6 2175010.1 66406.4 50833.2 772800.5 67520.8 1485430.5 676068.8 71243.4 789303.7 52230.6 47177.5 1258699.7 836787.4 59941.3 60490.3 91696.2 858033.7 36221 435420.3 92560.5 67690.2 81817.5 595090.4 810664.7 71300.3 51956.5 1682409.6 1851088 712995.5 729982.1 1587914.5 3332839.1 76094.5 1481871.4 46164.3 940225.9 2513851.4 57386.2 45922.7 0 46799.3 1173138.5 2047231.8 83311.2 0 95878.3 1778974.4 124115.9 859026.4 125387.2 103943.2 103652.8 100537.8 110571.6 131986.2 161121 992672.4 143513.9 2191501.2 117926.7 0 758029.6 129017.6 1273384.5 106233.1 1761543 76710.6 85727.1 110888.4 117260.8 789853 82379.2 1307862.3 434009.5 782033.4 126499.4 90242.4 121863.8 96860 2614653.9 271476.6 812581.5 674102.2 756568.1 674012.1 3348311.4 99138.8 0 406962.3 101633.5 482.8571_21 C11744 Salvarsan;Arsphenamine M+2Na-H Unique NA 482.8571 21 4 482.9108_47.2 7475535 5673086.7 1163034.7 1215097.1 3445199.2 3441751.1 898999 3216574.8 5903960 3842122.8 1986584.2 1349020 1819978.4 7248621.8 6061450.1 3721098.8 5422829.1 6974488.5 4982732.2 4997159.4 3755914.8 6546422.3 3455901 3802651.7 3490986.3 3000658.4 2827915.2 5490116.7 6461821.4 3012565.9 3267434.1 3803639 3349862.7 4071422.1 6740560 6265954.5 4180377.5 7184127.6 3423241.7 2133052.2 1816636.2 1387926.1 4113616.3 3777981.7 5291231.4 7512574.2 5735776.8 6435808.7 4560049.5 4468562 0 2743903.4 0 0 5178879 3342999.6 1984421.2 2626733 3598872.7 2957525.5 4953223.7 5627891.1 2130160.4 7015473.7 7070064.3 2159918.1 2809529.1 2752583.2 3739894.8 4192044.6 6890991 5918940.1 3097202.7 4905593.5 7090543.2 1677056.9 3711914.5 3748216.4 3728899.7 3151631.2 2953484.2 6372072.9 9146449.3 6416256.9 3573419.1 5088438.3 4058800.5 5113442.3 2713993.7 5687307.7 2677779.8 1188520.4 3699210.9 2740907.9 6601662.9 2750129 4979627.7 2337663.2 2537287.3 6089388.2 4830514.1 1648366.9 1057866 6098290.4 2949491.5 2329106.7 2326900.4 1067158.4 3578886.1 3644561.1 2536200.3 3435104.5 2813200.5 5304597.3 2560328.5 8337290.1 3337103.3 5238594.8 7623065.4 5335781.4 3693456.5 3825198 3939407.1 2006680.1 4109309.9 3541438.9 3250091.8 2351570.5 3499376.4 3902730 4995787.7 4723194.5 3229698.5 3259950.9 4630636.4 6745245.3 7032095 0 4868880.6 3655742.5 6870091 2877563.5 4496298.6 5435464.1 9123395.5 4332891.1 4362253.7 0 0 1983955.6 10081970.2 5673629.2 2404440.3 3332999.4 2601486.6 3231677.3 1675733 2168779.8 2366394 3851414.7 4649022.6 2255568.4 2377018.7 4071548 1270040.6 4088012.4 5264815.2 6027140.5 3561869.1 7825105.1 4991490.5 2256439.1 3010576.2 6843181.6 1629978.3 2680498 5918531.3 5220527.2 3082219.4 4018499.1 2908215.3 3866848.1 4174124.1 3771537.6 4003023 8324597.6 3490882 3785299.8 3141259.8 3338850.3 2071454.4 5065986.2 4108115 4382641.7 5174995.1 6169168.1 4423712 4012422.8 6150774.2 3066899.3 2890907.6 0 2686630.5 10524220.9 3483177.5 2076950.8 5096454.2 3462631.2 2553715.9 5727501.6 4763853.6 4634533.4 6241882.9 6887170.2 6089112.7 2223184.2 2634821.2 4831818.3 5711643.2 4192492.1 3092109.7 2424250.6 1745456.8 1853992.1 2445562.2 2018178.2 3324232.1 2996435.7 4808000.5 2846467.6 4709841.6 3270157.7 4894237.3 4594031.4 0 4487848.3 3709897.6 8163878.2 777168.5 4509077.8 2759701.6 4476626.3 6838633.3 4919032.3 4700597.6 2014632.8 4739554.9 482.9108_47.2 - - - - - 482.9108 47.2 4 483.0611_202.5 377700.2 0 0 0 813536.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 99598.6 0 0 0 408878.6 0 0 0 0 0 0 0 0 0 0 396719.4 383620.2 230069.6 987385 456445.7 0 0 0 0 0 0 266989.5 386441.7 225696.8 259916.3 632108 349240.7 308436.5 0 1430405.7 185639.9 436068.8 564193.7 517659.9 319753.9 1103091 1134670.3 0 269332.4 418375.8 489747.5 0 0 527838.3 1352954.4 387977.7 821841.2 0 1679934.4 1545932.6 0 169902.6 329451.3 151697.2 198216.6 446290.6 0 194058 0 0 253799.3 0 138629.6 0 0 0 0 0 0 0 248684.7 906478.5 262146.9 510253 330151.9 0 648047.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110761.8 0 732741.1 343611 0 0 0 0 184175.4 0 283935.5 0 0 0 0 393520.7 0 15631.6 0 0 0 0 0 0 462956.3 0 477036.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401173.3 0 1435809 0 0 0 0 194356.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1235713 0 0 822727.9 0 0 146483.8 0 0 0 0 0 0 0 749232.6 0 670707 684385 603318.7 166981.3 369579 0 245642 382060.6 493391.9 929701.7 549661.1 1268127.6 0 0 0 516441.6 495982.7 521975.4 0 0 472024.2 0 0 187614.8 0 0 0 0 0 0 0 0 0 112161.4 0 0 0 0 0 0 0 0 0 483.0611_202.5 C03486;C16071;C18350;C18543 CDP-N-methylethanolamine;Riboflavin cyclic-45-phosphate;Asulam;Flupoxam M+Na;M+2Na-H;2M+Na;M+Na Multiple NA;InChIKey=CVZKYDYRJQYYDJ-SCRDCRAPSA-N;NA;InChIKey=AOQMRUTZEYVDIL-UHFFFAOYSA-N 483.0611 202.5 4;4;4;4 483.177_77.9 15922440 6221856.4 8797739.5 8830910.3 13068021.6 14066303.8 14208190 13979762.4 15635174.6 14203.1 11468509.7 14497136.2 12134569.4 12947400.5 14285037.9 13360218.3 12319202.2 17659051.7 12769641.6 14472224.2 14861470.1 16530839.4 13288449.9 12808671.6 15148883.7 6963430.8 6530162.6 13370821.8 15585808.9 9763097.1 13677292.7 13037064.6 12720106.4 12278954.4 18045017.6 11882868.2 12875716.2 16226064.2 14812916.4 12872816.3 12817075.8 13056412.7 13635485.2 12805088.8 13865175.6 15178221.8 13212046.4 12436921.5 6463676.4 5794716.7 5364878.5 6015666.6 5919468.5 7788843.2 13450227 12541436.7 13506298.9 13683555.7 12453211.4 13561038.4 16799432.5 11707467.7 14980240.4 13157770 15807057.7 17565767.6 13158424 12927941 13375514.7 16959288.1 9509033.3 13063459.1 14223047.1 13788998.3 6477874.8 7110022.1 13647516.6 14842966.9 13464844.9 13836435.3 12583008.7 15296482.3 23779174.7 12745892.2 13943071.3 12292025.8 12936398.5 12749308.4 14855820.9 11735843 16149728.8 10874652.8 11577340 13597980.5 11650230.3 13898881.1 12482999.2 6113830.9 5752027.7 5649346.3 7484534.9 7971213.4 7572186.4 13706338.7 13783565.2 13370273.4 13412790.1 12145530.7 13225494.4 14593985 14868469.5 13680149.5 14971704.7 14676171.7 12455742.3 12268847.3 12130376.1 10611881.1 11916501.1 11474885.7 11734654.1 13566587.2 11969903.4 7609030.2 12906467.7 11785153.1 32838291.1 12127011.5 10534543.5 12666314.2 12167919.6 10764093.4 14175175.2 13459478.1 12593146.8 10960310.3 12967281.2 0 12771086.6 12987473 13907547.3 12590805.3 12627837 11892052.8 14408615.6 16523968.6 11222719 10053715.5 8782126.8 5496068.2 11952173.4 1998865.2 12104284.2 9003109.7 16006095.7 9874943.9 11922436.4 10538687.2 9172901.1 14604263.4 12695493.7 12995386.7 9451431.8 12313865 12708712.4 22229411.2 13117840.2 13431370.3 13194633 14616221.7 13743565.5 15415454.6 14525940.6 6376135.6 3811622.5 12114478.8 13616034.1 16205961.5 14581720.3 15020613.9 15005201.6 14152574.4 13411192.5 12859522.8 13020820.7 13005353.6 14635124.6 13530761.4 15306520.9 12038130 13844700.3 13720217 13401358.9 13505065.3 14343320.8 14017846.8 10759042.5 8749822.9 5251680.9 3957974.4 6342112.1 6267382.3 14803248.9 12648720.7 15703206.7 16384914.5 14940403.5 16440140.3 16071589 10767989 14583128.2 14207891.2 12247766.9 15331219.8 14160964.5 14453614.3 15504201.4 14178810.9 12803355.1 14950358.9 14780960.7 15632131.2 6671606.2 5926534.3 15728348.9 14866371.7 13468732.5 13852483.5 11624568.2 15039592.1 14485770.1 12001089 13016237 11038731.7 0 12632495.1 12828985.9 15276423.9 11367691.7 13881818.2 13684675.3 12985754.2 12990880.8 5940868.8 5529075 4233150.7 12712870.1 483.177_77.9 C17446 Kurarinone M+2Na-H Unique NA 483.177 77.9 2 483.3259_40.6 8559105.8 27473305.1 20863465.4 26199902.6 16407740.8 8091805.8 17945033.4 21027147.6 17119757.8 20306671.6 20363096.2 23609192.7 16826583.4 23268530.9 16648344.6 21594177.3 14384750.8 16776215 24962782.5 22741942.9 10435114.5 16429623 18356841.3 13795793.9 20764779.7 20642103.8 0 25548492.7 17431619.2 26387360.7 16504121.2 26701828 15603216.5 10348463.3 28976782.8 14470791.2 15764497.7 23681901.6 28977479.2 21130691.2 14789222.2 26180479.2 19288021.5 21007380.4 18599918.4 14412516 22442146 26503347.8 23024227.1 23700403 21537428.3 26480076.7 27676892.3 25376120.8 25857404.9 17084320.8 18223903.6 19373306.4 15334911.4 16103509.7 27304536.2 19643824 17208658.9 19088774.9 28659105 13509293.1 18361289 13305619.4 16059903.1 17075951.8 23457669.5 20083426.7 15630290.2 14108488.2 18815673.2 23280089.5 20858424.8 13046910.7 16288258.2 14764937.5 17916906.7 14823996 25790622.7 17753574.5 24374234 15027584.7 12883583.8 27385911.1 13236584 16255768.8 38264870.4 21188293.9 24294897.2 17286336.1 21815432 13887991.3 19809732.7 18371419.3 24184840.3 21473002.4 27264978.7 16716041 21419879.3 23237544.1 7309275.6 9685205.6 24485385.5 20159963.8 18335890.6 16749092.4 23356565.3 18914602.9 19154588.5 19471669.3 13547860.5 22154302 19776538.2 13220207 23013352.4 16080466.4 27018205.6 13382910.4 24568136.2 24915390.8 21865383.4 24791400.7 11022340.2 16826604.8 15559803.3 20090462.4 19091470.2 14264186 21544350.1 23166943.3 20077620 21492440.3 23365825.8 16695997.1 18597131.7 20291789.3 11236494.9 19974618.8 25948560.1 24320010.4 14970706.6 23612462.7 26612180.3 0 33835540 31142744.7 31526882.6 16133490.3 10149009.5 16858742.3 14781729.9 23389220 22177800.7 22202849.1 19425982.6 22607219.9 20183426.6 23924800.4 17315030.4 12609873.1 17908598.2 16879678.1 14611801.2 15869720.3 15185914.8 22829308.3 17644416.8 9385610.4 18089312.3 19241570.3 20991912.9 0 17456999.1 27347617.1 17777279.8 24674029.7 16098694 16642053.5 17428402.5 11137261.4 25843049.1 22401170.3 31720984.7 17385066.9 22610055.7 19631851.7 25555101.3 21687271.1 0 17544038.2 24997477.6 25644624.2 0 12354390.4 25200910.1 14127127 25252204 24277727.3 26617283 12590902.7 17239019.8 24037980.8 19165729.1 20595488.2 21241815.9 17949858.5 19415701.1 13767597.8 13885199.6 22179537.2 23757702.6 19919245.4 16486142.7 0 19956725.3 16192608.2 17598321.9 17955898 23854935.2 29116208.9 5559513 17884011.3 21363619.8 19489603.3 17343826.8 18983435.5 10110640.9 12400174.7 19074606.3 16634369.1 34235365.6 18128665.9 15784769.6 21769801.9 20470378.4 18885085.3 34830866.2 25637301.9 19339049.2 21400038.4 24157936.2 17419297 17882449.9 483.3259_40.6 C09145;C15280 Ophiobolin A;16alpha17-Isopropylidenedioxy-6alpha-methylprogesterone;16alpha17-Dihydroxy-6alpha-methylpregn-4-ene-320-dione cyclic acetal with acetone M+2ACN+H;M+2ACN+H Multiple NA;NA 483.3259 40.6 4;4 483.3639_41.6 9544761.2 23993011.8 29118138.5 28295845.9 6056124.3 26417736.9 18151366.7 11224396.8 14287065.2 26219126.3 11526719.6 18279332.1 4920648.2 7773167.2 5328715.1 10178361.4 7541553.4 7556992.7 14861910 9108964.7 9330137.4 19240650.3 9297962.6 9726519.7 8647281.2 37428700.4 43292895.8 0 15460513.6 16496681.1 8380014 9432477.9 13652192 6792609.7 9361302.8 15866974.8 8653688 6825939 20424271.9 6441721.1 12555177.9 24744660.3 18837499.1 10229153.3 20795084.1 29930029.5 11506208.8 13656142.3 36127548.8 33685578.2 34241400.9 26636251.3 41315858.5 29044275.6 0 16127659.1 22043458.4 15381256.6 4842465.6 19263256.8 6620057.9 7904801.1 18227598.8 7646063.1 0 15887391.2 29879771.4 7499025.3 2729200.9 4785397.9 7059951.5 5684206.7 14725667.1 8037426.8 34601386.1 33645506.7 8006600.1 11347241.9 15888112.2 7289647.7 12285240.7 17850839.2 13270133.5 5596907.1 14830813.3 24900559.2 19461307.4 13587106.6 15088016.3 5750301 20103898.7 16323906 13672412.6 9142635.8 0 12437945.7 6221829.2 29670630.7 36876778.6 26938380.9 25526008.5 30802104 37678143.5 0 19629101.7 0 5975296.2 6231312.7 10668302.4 0 5883378.2 15230000.8 10360256.7 9618929.2 21566869.9 11582718.7 19167103.5 13828350.4 7159285 30505827.1 11126590.3 13976488.5 13215250.9 36471658.5 13525738.4 10438292.4 13325528 12908106.2 13594611.8 6220024.6 11650875.3 10431038.5 7916723.4 14584949.5 10456849 10323688.4 9541477 7191821.9 23367061.4 10359970.6 19623826.6 10713463.3 10907669.9 8752670.1 23720027.4 12998470.3 32614108.9 48711905 25734323.6 27820585.4 36769827.5 35380739.6 0 19818741.3 6511519.2 7406522.3 8250937.4 7959105.8 0 7661667.9 16159573.1 13473932.6 10231275.9 7634794.6 27271665.9 16922705.1 6892798 7733649 26598963.7 9909104.5 8557277.4 6604405 11967504 26503018.7 26193682 42245936 11981585.5 0 11984154.3 11753050.6 22509058.5 12184647.9 7645539.9 23616480.4 0 0 0 8967721.1 11283979.1 7181992.4 9802825.8 0 0 8881995.2 7584728.5 12169308.4 22047697.2 27192144.2 36325639.2 26591682.8 34369051.6 33689385.5 0 19937288.3 14088036.5 8455336.2 0 7551120.1 0 8646019.9 0 10526094 25713256.2 11589256.9 0 6364874 6916837.8 17110834.1 0 15698315.1 14842893.7 6982516.5 32510251.7 36265463 0 10502543.4 29604711.4 6807904.6 0 9995482.2 11289600.6 13389840.8 5805478.2 4969672.6 0 7422659.4 11286998.8 15073829.2 11931976.9 6973893.5 0 12710900.8 12670533.7 27561505.9 32853739.1 32767296.5 0 483.3639_41.6 C13903 1-O-Hexadecyl-lyso-sn-glycero-3-phosphocholine;1-O-Hexadecyl-2-lyso-sn-glycero-3-phosphocholine M_[+2] Unique NA 483.3639 41.6 2 483.9085_68.7 0 1076623.7 542769.9 5980166.1 440062.3 639141.2 1016598.7 516747.2 0 451859.2 798273.9 691969.1 693777.3 658478.2 1102459.7 749527.7 712608.5 543747.7 0 536366.4 395698.8 997299.5 1380936.6 718802 1299449.8 3217675.6 1571148.4 0 409244.3 1144025.1 1088382.9 434637.9 0 815143.3 769766.5 0 609847.6 372961.1 537065.6 777422.7 624411.1 624191.8 916937.7 362505.3 605654 469416.1 495168.8 0 364497.8 0 0 0 0 0 935933.2 656507.4 1348725.4 2185963.8 3295161.1 1571783.9 45167.7 746722.9 1505648.8 282061.8 2229503.4 0 0 0 1312857.3 1720167.6 1476694.3 1845917.1 161356.8 0 0 0 3535 1352231.9 1927453.3 1331229.3 0 1085744.8 0 424298.7 1787565.5 0 929219.6 0 31950.4 0 0 0 0 2375789.3 364806.9 0 1330438.3 0 0 226902.5 5141306.9 0 0 1277993 2458804.2 580403 2151493.8 1911064.2 1018183.8 131465 374342 1198464.3 1226829.5 210613.3 0 308097 0 601842.2 0 351457.4 177890.6 581833.4 216462.8 304592.7 518483.8 934458.8 1239214 172545.8 565530.4 197131.2 583445.7 0 957514.4 1003031.9 708130 0 452182 0 2190329.2 324914.3 794384.4 176169.9 129873.8 566487.9 1637871.9 1490710 684600.4 0 0 0 1322137.1 424305.6 447573.4 561312.1 899470.2 897006.5 602928.7 336966.4 217859 448864.1 1144666.7 353854.1 543357 933440.8 827160.4 712563.8 1619958.9 1030472.6 1810510.1 639718.1 560836 667046.1 364253.3 344242.6 878016.5 863257.2 746600.2 3679661.3 652323.5 951668.1 4057578.2 502325.8 785166.3 512146.6 0 2033720.7 0 425870.7 11745 324241.5 453911.5 1335724.3 299014.4 0 64861.8 419093.8 0 0 0 0 0 123410.5 248846.5 872122.2 1554706.9 340707.1 104034 3556297.2 0 146376.2 0 34287.1 0 236172.1 2250312.5 784154.5 3064026.2 875042.1 0 1389606.1 294752.2 0 0 0 54538 1009838.3 383127.9 438834.4 670389.4 2449540.5 1208831.1 0 479978.7 805678.7 0 162289.3 164637.9 244570.5 1361658.3 1468748 447999.3 302443.6 544924.2 298781.8 2427958.5 0 1131056.7 483.9085_68.7 - - - - - 483.9085 68.7 4 484.0031_69.1 0 0 414501.8 429152.9 0 650782 757385.1 0 0 0 0 604076.4 0 0 0 0 0 0 0 0 0 0 949547 0 0 0 489957.7 690740.7 923021.8 0 0 0 2451329.3 0 0 0 0 0 1859331.9 0 0 0 0 677902 0 774419.3 784685.5 0 847621.9 433932.7 646833.5 0 0 898473.1 966563.8 0 0 940986.7 0 572629.2 0 0 741692.7 0 0 804369.6 978399.2 0 655514.7 0 0 0 0 1029346.2 0 779407.8 696556.8 886252.1 0 0 918487.3 1050950.3 1282133.9 0 0 1816075.2 749109.8 0 0 788598.9 1073371.7 922436.7 0 826092.9 0 0 0 264821.1 81524.1 449149.4 621797.3 0 0 562560.1 856332.5 3108839.7 681326.8 709944.7 730542.7 710511.7 0 0 0 697711.6 0 0 0 0 571783.6 0 0 0 678203.8 448924.1 811952.2 0 0 0 0 618209.3 0 0 0 0 698335.7 1344435.2 0 0 0 705601.5 1202329.7 792362.8 777871.8 660769 0 0 0 1517252.7 0 485604.6 0 0 0 670513 0 0 0 759721.9 0 651912.9 0 588997.5 0 0 2189348.4 0 0 578978.3 0 685056.4 0 1193257.9 0 2301335.6 346438.9 0 0 0 751262.5 0 0 0 0 0 0 0 0 0 741285 719599.4 820585.7 0 0 0 0 0 0 395393.1 1706104 290955.7 0 322637 2606188.2 0 0 0 0 0 865390.9 0 662198.2 0 670673.8 0 0 0 727561.3 0 698516.4 829903.3 0 0 556883 641376.2 0 0 0 0 0 808058.4 0 1231444.2 0 519864 0 770509.7 0 0 0 1256963.3 1416880.1 0 0 2039374.2 1370057.9 1676564.3 791905.8 484.0031_69.1 C08405 Glucocheirolin;3-Methylsufonylpropyl glucosinolate M+2Na-H Unique NA 484.0031 69.1 4 484.02_145.6 0 68276593.7 41411220.7 44731405.5 13180518.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38452944.9 47767538.1 12720113.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31366696 0 67565783.6 93892377.8 90405617.9 97864223.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 115971550.1 80278755.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40684865.4 31728321 66809101 64039441.4 34417512.3 38412439.9 3361825.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43691947 2726589.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133159638.5 80749196.3 98896423.9 50041156.8 51902023.4 6982877.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143612357.8 9706751.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 89662178.5 30435165.2 51678660.6 62529481.6 34594742.3 36448872 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 119862421.2 66551625.2 6454534.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28610884.1 19840473.7 37275449.5 2982512.8 484.02_145.6 C18809 Temefos;Temephos M+NH4 Unique NA 484.02 145.6 4 484.0427_47.6 8507179.5 13029067.4 9965465.6 10037542.3 15878974.7 12612785.7 13951532.1 12345301.5 13061355.6 8383832.4 10188575 12736497.7 12657322.5 11194102.7 12250275.5 12255875.1 9795823.8 15168284.6 6288708.3 10933237.2 8828894.4 8463788.1 10613268.8 9933539.8 13031454.6 8949508.6 8825818.1 9277950.7 10152560.2 10856515.3 14345050.7 8878302.3 10572603.5 8385169.4 19062473 4311379.6 12879725.4 4362734.4 13205626.7 12016347.7 9604354.5 12987219 12055157.2 9406979.8 4730337.4 7908114.8 10403702 7057827 6410639.7 5841794.1 15545606 11554380.7 4391358.3 4778707.5 12441832.3 10371228.6 13236521.4 13379384.4 10831195.1 14663408.2 12638561.7 13442566.7 9532393 9323807.5 10736094.7 15336101.9 12643599.2 9921018.1 10084874.9 8484780.7 15652265.2 10214136.4 13048784 5974095.8 6792532 4422663.4 5443265.3 9817166.9 14958301.3 11731646.1 6406625.5 7593375.6 10796143.2 5790225.6 10463625.7 15340023.8 9877080.6 7465699.5 15213611.1 11104845.7 12924653.2 7976412.2 14144919.2 8615272.9 12029967.5 10085525.6 9451977.8 9577274.7 9114136.4 13657376.9 12792556.5 8840341 8618831.8 9046261.2 9712312.6 8542035.7 14639095.8 13087581.5 7753314.3 11727121.7 14752603 7265928.1 14407261.9 11276062.3 11839993.7 7768207.6 12742570 8315263.9 6875769 9548305.6 10685023.6 11385869.6 10788583.8 9814117.7 11575094.2 7692344.8 20668899.8 11742175.4 8520487.1 10556755.1 9710661.6 10967357.9 13865874.5 11468922 11789454.2 3247613.1 7681610.9 0 8989265.8 5744166.8 13354943.7 9235100.9 10483298.3 9343981.6 8072099.9 9419857.8 12005210.5 9183062.2 20262882.2 13002677.4 5270154.3 3705534.7 5850308.1 8770582.3 18156870.7 12311576.6 14154262.1 12915114.8 12791565.7 12025497.3 10725599.8 14642784.6 5966194.2 10721275.5 11635850.8 16450992.7 9868432.2 6864639.9 10235404.6 8073395 8254093.5 9790923.7 12217911.8 10856394.6 7621981.8 10327279.8 9720925.8 11029470.5 9131908.4 9580300.8 12219372.5 9070072.6 8342183.3 6617393.2 14812620.4 9547466.3 10575275.2 12153409 7147168.7 13331570.5 9344295.9 7410003.6 5580582.7 14455605.5 12538818.6 12335925.1 13256737.4 12238039.1 14075572.3 14748888.8 9338268.7 8481560 11201749.5 12007646.8 11186291.4 12291379.2 14831538.9 11822467.5 11201129.1 11302074.7 8735347.9 7653251.1 13171160.2 16700690.6 15591664.4 13583698.8 12666160 2823046.6 8391005.7 13479394.9 11749210.3 12711652.8 10125987.4 9408655 9678778.3 10994159.3 10017715.6 10678236.9 6662613.7 7670008.9 7494441.5 10573709.1 2959613.1 9432537 0 11130619.1 7895654.8 9408852.2 10870009.3 15130288.2 11814570.8 13817646.8 8059273.5 8532881.7 7686150.9 12721400.3 4861652.6 484.0427_47.6 - - - - - 484.0427 47.6 4 484.1814_77.6 1854554.4 518028.3 1041809.8 877482 1505399.1 1940159.5 1866319.4 1782698.3 2243267.5 0 1716635.1 1753945.5 1495463.3 1823723.6 1617177.9 1668565.1 1498216.3 2137136.3 1796000.3 1870253.5 1725626.3 2127102.5 2004988.5 1941185.4 1984298.2 763608.9 1229925 1871453.6 1563266.4 993599.8 2053648.2 1622205 1570880.8 1357567.2 2107073.1 1506220.2 1805231.6 2182526 2138828.9 1427140.5 1678783.6 1200292.1 1452728.6 1724852.3 1794324.4 1885827.3 1839881.1 1641619.8 718791.6 513737.4 0 760911.9 1448623.5 1234214 1794282.7 1638965 1532838.9 1643380.5 1342473.7 1931318.1 2133389.4 1774381.3 1760512 1516781.7 1520572.8 2265260.7 1642860.9 1869230.4 1493151.2 2230841.3 1424246.7 1449894.6 1739780.5 1855701.1 0 769567.3 1878917.8 1772992.3 2366243.9 1721718.9 1616788.9 1813120.3 2879144.3 1411317.2 1806499.4 1962533.6 1983833.3 2117176.9 1977667.8 1513401.3 1890712.2 1318465.8 1524249.8 949047.2 1273415.2 1537168.6 1549744.5 0 631308.2 801756 1059265.5 1030251.5 916793.3 1488323.9 1496572.7 1596922.8 1763406.6 1516384.7 1794080.7 2020713.1 1908092 1848753.1 1843625.4 1681005.5 1460933.6 1627807.4 1564359.4 1473064.1 1546812.8 1579657.4 1689273.7 1713132.4 1687769.7 1026371.8 1504736.6 1382515.5 3938317.4 1571099 1555159.8 1643695.8 1435673 1483940.8 1796169.3 1624327 1492744.9 1380476.7 1652339.1 0 1815506.4 1645524.3 1768626.5 1617578.2 1777921.2 1225855.9 1894326.3 2009401.3 0 1366049.7 2736998.4 547922.3 720889.5 414067 1848040.2 1160704.7 1687650.7 1488594.6 1544634.1 1403251.9 1197970.2 1527176.8 1594167.6 1718477.1 1163981.4 1380696.5 1579189 2900050.9 1727339.4 1658583.6 1702100.2 2054402.2 1659805.7 1575750.7 1857967.2 0 555385 1419767.1 1762211.9 2215813.7 1826600.5 2013920.6 1787575.1 1729900.2 1821889.7 1705280 1274179.5 1627346.2 1757647.4 1783700.7 1897715.1 1581586.4 1884651.2 1832123.3 1858854.5 1682734 1775038.5 1921263.9 0 1363078.8 2396969.1 0 813191.7 723379.2 1951597.2 1678576.3 2159896.9 2170540.1 2249459.6 1950353.2 2027107 1263755.2 1903409.1 2110806.6 1858235.1 2052736.1 1638369.2 1516868.4 1776645.9 1751240.3 1662593.4 2386763.2 1804686.1 1761640.1 724077.3 898451.5 2290931.1 1701927.7 2159521.4 1799314.2 1432907.1 1734184.1 1806240.2 1466580.9 1772236.7 1197581.9 0 1561978.4 1712036 1555563.6 1353687 1585826.3 1502370.2 1581638 1165722.8 0 549536.3 0 1411819.5 484.1814_77.6 C09765;C11645;C13334 Agnuside;Lamioside;Pitavastatin;(3R5SE)-7-(2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl)-35-dihydroxyhept-6-enoate M+NH4;M+ACN+Na;M+ACN+Na Multiple NA;NA;InChIKey=VGYFMXBACGZSIL-NDDZYTDBNA-N 484.1814 77.6 4;4;4 484.3293_39 384815.5 3345902.6 0 0 2456258.4 1168276.1 1242884.5 2216253.3 4472196.3 6455800.8 1884758.8 1551330 3173656.4 2011498 2230133.4 4726381.3 5525346.8 0 4179780.2 2208679.8 2471364.7 844851.8 971410.6 4730970.7 2693445.9 0 0 1832875.5 2714131.3 1339855.5 3376235 0 541402.1 2423989.3 5111825 1788653.4 0 7632849.8 2630030.4 6330428 4499652 1736392.2 2458232.6 2308731.8 3012666.1 1374754.4 3118186 3302057.2 2210457.2 0 0 5669898.6 2307579.6 0 2238030.1 6763707.3 823398.7 0 3710210.3 893663.2 2413821.5 714031.1 5869331.4 1094374.1 2643344.7 1590641 2154405.1 3295290.7 1290805.5 2862992.8 0 2336117.9 844602.6 671955.1 0 0 5034154.2 2797544.6 0 0 4330267.5 0 2305992.5 1820659.9 5367607.3 1780409.1 1675217.1 4407245.9 2741366.4 821802 5508303.3 0 2687681.1 6109514.4 3593071.1 0 2502660 3233001.1 0 5685736.9 0 3559508.8 0 0 1614629.9 1863453.5 5707097.9 3610214.5 1456620.6 2586449.4 1188847.7 1216274.7 2381483.1 3092561 0 1383904.8 2187375.2 1350638.8 2856005.4 2195799.2 2790950.5 0 2073725.1 0 0 4023213.3 0 1760655.4 1322012 2383411.2 5334611.5 2406895.1 1118025.9 0 2161004.2 1393587 4304374 0 7240785.5 4222848 1645495.2 3096216.7 8368445.1 1953679.5 2288178.6 3220467.1 1455690.7 2328035.8 2952701 2853426.8 4735741.2 0 0 5798028.8 1032933.5 2128763.3 1776248 2887131 1574964 3433379 0 2157104.3 1833782.1 836128 0 2042441.8 0 2450142.5 0 1957603.7 1327626.7 0 0 0 0 3462701.3 0 1306431 4561881.7 2308853.4 0 5025405.4 2139433.3 1914988.9 1154908 3262265.1 2273182.5 0 2077877.4 2786763.7 2446123.5 2985076.1 0 5265690.3 8115349.6 5510027.9 3814752.4 0 7561670.8 7251121.9 0 0 6152130.6 0 5544607.2 2508480.9 0 2204509.7 4260493.5 1233952.8 1599927.6 0 1495177.5 1248403.7 1099081.4 2802958 1382612.7 3879084.9 3325753.1 0 2452245.9 3050408.4 0 3643334.3 1135219.8 1777780.9 0 1982805 6378971.5 0 1035029.8 5062237 3156507 924546 0 1124177.7 3616595.6 3357235.5 5438269.4 1412493.1 3978800.3 2293202.1 1096575.2 0 0 0 2011883.4 484.3293_39 C01747;C03108;C20340 Psychosine;Galactosylsphingosine;O-Galactosylsphingosine;D-Glucosylsphingosine;L-Ascorbic acid 6-octadecanoate;L-Ascorbic acid monostearate M+Na;M+Na;M+ACN+H Multiple InChIKey=HHJTWTPUPVQKNA-DWSXXLTBSA-N;InChIKey=HHJTWTPUPVQKNA-KEVGHMQTSA-N;NA 484.3293 39 4;4;4 484.3663_41.5 4070973.7 2738532.8 3780796.3 4361895.2 2680638.3 0 0 0 5242937.4 0 4994193.1 485615.8 0 1945402.4 0 0 0 0 0 4283091.6 1153071.8 0 0 4933045.1 8911870.4 5039949.1 4534602.7 0 0 247394.3 0 992345.6 5459624.6 2885714.8 2510945.5 588647.7 0 0 3219072.5 0 264969.1 5766342.4 3558939.4 2693738.6 0 0 2566593.9 0 3197960.6 4003630.8 3397403.6 3328273.7 3571408.9 4431157.6 4538545.7 0 0 1865716 0 0 0 0 0 0 1068693.6 0 3983581.4 1063135.8 0 0 0 0 3294417.4 0 4046326 3977842.8 0 0 2547348.1 1782421.8 0 290085.4 0 0 9639667.1 1063880.3 0 3417369.7 0 0 0 1709152.9 3926658.4 0 0 0 0 3323533.6 4389212.9 5745422.1 5832324.1 4342980.5 4182013.2 0 0 0 0 0 816808.8 0 2264121.5 0 0 0 1468013.6 0 0 877358.6 0 4208767.8 2973234.1 1456627.1 0 3754612.7 3488320.5 0 0 1624472.8 3029364.8 0 4174679.7 1675318.1 0 0 0 1838094.4 0 0 2223879.9 0 0 3354408.6 0 0 10055363.7 0 2878664.4 3811635 3433748.2 3729972.2 2999012.8 4179762.2 0 2347793.8 0 0 0 3405207.2 937350.7 0 8858976.4 0 0 0 1790090.5 0 0 0 1632797.1 0 4341928.2 0 0 3871819.8 3127271.5 8253590.7 899789.7 0 3887685.2 0 0 0 0 1579529.7 0 0 0 0 5448589.4 0 0 0 0 0 0 0 2939446.4 3866349.1 3380353.9 4272971.7 4181800.8 5677720.9 0 0 5490309.7 0 0 0 0 871625.5 0 0 0 1586678.4 0 0 0 3504115.2 0 6354924 1693128.3 1971918.2 4233001.7 3550514.8 0 257823 2970473.5 0 0 0 1100630.3 1661321.9 0 0 0 0 5682656.8 0 1128090.2 0 2847838.9 1230024 2714101.7 4248429.1 4333650.7 4001532.3 8170719.4 484.3663_41.5 - - - - - 484.3663 41.5 4 484.3992_26 0 0 0 0 0 3982710.2 2152682.7 1080901 1135995.1 1231380.1 0 3225028.7 34879.4 0 1013543.6 0 0 0 0 0 0 2173752.3 1548174.1 0 0 0 0 0 2243067 0 749690.1 1573232.2 9297010.1 0 90671.1 0 0 0 3853464.4 0 619197.9 3002793.3 2026447.6 0 957015.9 3022625.1 0 3614574.3 0 0 0 0 0 0 0 0 453377.7 0 1408710.1 1640411.7 0 0 0 191694.3 0 0 3906042.1 5626420.4 1523123.4 0 1108240.1 140030.8 903178.1 0 0 0 621207.1 739501.4 1353303.2 0 0 894210.8 0 4183168.6 2362799.7 3100100.9 2443839.3 7973897 1163301.1 105161.4 0 0 806345.3 0 0 464614 3064983.2 0 0 0 0 0 0 1579076.7 882273.7 686427 2920458.5 0 3873493.6 1376890.9 340985.2 398804 0 0 910792.2 0 0 0 0 3224458.8 4606879.7 0 0 0 246157.4 0 0 0 0 0 0 0 0 76299.7 0 0 0 0 6079249.9 0 1718945.5 0 0 0 2982871.6 226434.6 0 0 0 0 0 0 0 0 498829 793564 0 1324928.2 1231394.3 0 4151144.1 3597327.3 0 578734.7 0 724021.7 0 0 3446508.7 0 0 0 5357334.1 0 0 0 0 0 0 7196310.4 5573066.5 446538.8 0 0 0 0 500923.8 0 0 0 1486439.4 0 3647250.5 0 0 0 0 0 0 0 0 0 1642341.8 4856343.9 0 143241.9 0 3803056.8 1075868.8 0 0 584273.9 1858879.9 7506092.7 2285314.9 0 1970484 0 0 1741591.6 0 760043.5 0 0 4154381.9 314692.3 0 0 0 0 0 913619.6 0 0 1710212.8 0 778521 994347.7 0 461476 0 0 787137.5 0 0 0 0 484.3992_26 C15803 6alpha-Hydroxy-castasterone M+NH4 Unique NA 484.3992 26 4 484.4359_24 280830.7 0 0 0 878698.8 0 0 387858.1 713784.8 999246.2 429602 1801686.1 257254.9 411362.6 0 0 0 1621742.3 659760.6 334014.2 480176.6 1272250.8 0 531222 499787 0 0 602205.5 685270.1 391363.4 0 304466.8 0 452871.5 1461600.9 66591.5 566398.8 202847.5 0 98852.1 833267 5476157.5 55423.9 502774.5 1951912.8 0 0 0 0 0 0 0 0 0 410926.4 0 582401.8 582701.8 1220213.3 562177.3 0 337449.9 0 431301.2 0 1461692.8 440706.2 691581.1 1592713 0 0 699355.4 588635.7 0 0 0 1023946.5 552486.2 3003728.5 2396520.3 252577.7 2741488.2 426133.5 174852 1923098.3 358642.3 1498161.8 132763.9 647419.8 466048.8 0 949309.1 0 50569.5 273153.6 1129940.3 0 0 0 0 0 0 0 0 91845 2197946.7 978854.5 371269.9 2379369.5 287935.3 648378.1 1120813 653207.5 0 791573.9 0 0 630792.2 944382.4 0 544245.6 1086996.9 0 0 361691.6 542423.7 803405 2149602.3 49033.3 322004.8 1176070.5 542115.8 355552.5 1011165 402501 328054.2 175547.8 107529.1 1964776.2 1389764 542345.8 570249.6 796748.8 566297.3 530872.1 1515137.3 0 0 0 0 0 0 0 0 531307.9 0 438084.2 0 0 436024.8 0 0 0 479248.7 0 866544 673952 551698.2 0 478516.5 611942.6 5186035.5 0 0 0 0 0 514117.4 537816 1021545.7 0 612510 562834.2 0 464187.6 0 468315.9 5571947.7 0 0 713751.1 0 0 518952.3 617651.8 562321.4 0 0 384095.4 0 0 0 875962 0 0 377533.2 741418.6 487631.2 0 403937.8 6045885.9 3720864.5 1422651.9 0 728268.7 177428.5 0 43621.9 138582.7 0 803886.7 258224.2 0 0 378977.7 524565.8 189922.4 373240.5 0 584046.9 22927.8 588823.6 354020.2 0 0 19329 793601.8 812256.9 516055.4 578729.3 435758.4 0 375751.1 0 0 0 506966.8 484.4359_24 - - - - - 484.4359 24 4 484.5551_52.3 1208295.3 34794175.1 8881183.3 27613234.2 0 0 1638943.9 28194981.1 20377158.5 0 2378555.1 5149797.1 0 3365404.4 0 16747166.1 7542827.5 12325874.6 6377939.8 6855288.7 23959339.7 37798141.9 0 12345726.3 7657145.4 15358417.1 37212727.9 15261615 10735969.3 4542435.2 1556121.7 0 0 3543181.3 7042223.6 10045957.9 11042193.1 7927744.2 4543268.7 0 0 0 0 7260579 0 6615433.4 9976558.6 6031383.2 11553701.9 36819304.5 46994958.9 40463561 41077861.3 28305155.7 0 19477673.6 336253.3 12365867.3 5501291.2 0 0 11310699.6 6423892.5 834784.1 5939362.8 6816276.7 3104670.9 3633515.4 4424798.4 7700642.9 5431230.6 4671304.8 8479908 1396423.3 38262397.8 38148404.2 0 10058460.2 3358091.1 4488738.7 742721.3 2122429.6 9650022 0 412305.6 360382 283410.5 0 3386227.1 4683065.7 3628503 2220157 14033340.9 2352277 9344709.9 0 0 29410393.4 27493527.2 40684847.8 36598456.9 29372088.6 23757306.7 6877681 3761339 0 5715379.1 9930732.4 0 9450633.3 6073021.2 5936828 5839511.9 4894072.5 9646515.4 10594287.5 8295216.8 10971156.9 6067950 4395440.4 4582263.2 8521985.1 4810823.3 29835327.1 5604675.8 9963943.6 6677844 3964834.5 4575565.1 6085425.8 3269555.3 6468391.5 6795954.5 5527586.9 3373055.8 5620239.6 3741434.1 0 3695768.9 3059526.1 4078241.2 3193391.7 4120028.3 3762447.2 6760111.8 10022976 51821008.6 44164043.2 61988368.8 37430234.7 44201584 8243465.4 4068125.9 0 13495518.9 5778042.1 2831756.7 7096688.5 6393805.6 0 6436751.8 3102354.4 4890073.2 3035952.3 10245425.4 9946218 1742644.6 6926969 16700667.7 2853943.9 7453189.2 1468467.5 6729448.5 37742588.1 15626310.6 4514341.5 6857212.4 6624964.2 7156841.6 6660294 8975942 6750863.8 2614869 2943509 7718033.2 13647672.7 5274516.1 0 5728926.8 7005910.6 5130003 5557704.7 10831854 8222768.6 4840923.1 8283960.7 55065928 53373254.9 36497532.6 49307059.9 33504902.9 31993679.2 6559560.8 4384602 9002612.6 5262078.7 10123410.5 3996823.6 5553361.4 1768003.2 8435298.1 3479989.9 14275568.7 6556397 6178822.5 4779766.1 3427357.5 1877098 3871108.5 2351511.6 4965797.4 6537769.5 40880831.4 40731877.6 0 6903086.3 7838924.1 2500447 8299889.5 2143263.7 2232925.4 20824279.8 1867429.6 10467553.5 0 2984596.4 5446645.8 3187003.2 6221726.6 3426108.1 3790523.1 5628259 1695558.8 27088660.8 27517074.9 43992423.3 2891034.5 484.5551_52.3 - - - - - 484.5551 52.3 4 484.8049_58.3 2921827.1 3101992.7 3636338.4 3432982.1 1278761 794308 974782.9 636931.7 404130.9 1400105.9 0 410295.2 2456023.4 1509157.4 398826.3 3097829.1 2117971.2 1211388.1 1026585.2 591491.5 1070682.1 841164.7 267005.9 1774845.7 1790929.8 4248189.1 4154234.5 1245900.8 1753091.6 516362.3 927247.6 1082614.3 2665667 764660.1 1216123.9 919641.4 3884499.7 2460323.5 3897047 5595304.7 377874 3194022.4 4419536.6 2987127.3 5544423.8 2994749.6 1773370.5 2747194.6 3576371.6 3690487.4 0 3297150.8 4425915.5 4500976.8 617459.1 1190567.6 2841974 627127.8 1108403.2 1032144.3 2205067.4 1232318.6 1050359.8 595255.9 1406981.5 976533.2 2264487.5 869727.4 1086256.2 1517920.5 2752007.3 1630467.7 809473.9 785555.4 4224733.9 3544036.6 4187362.7 2761737.2 3280665.5 741741.4 809705.9 503339.9 2850004.8 976132.6 2527294.8 2354399.2 4519422.2 802400.4 882373.1 926308.3 2453081.3 989499.6 3786112.3 1080997.9 3082011.6 626115.5 407969.2 4554169.7 4783441.7 2657396.4 1008663.3 3791695.6 3572143.4 512119.6 2528280.6 800488.2 2844805.6 1395092.4 768910.8 1683956.9 1714337.3 2165652.4 4073242.4 5181974.7 1354465.9 4706278.5 3773820.8 4505695.2 1291929.6 2750777.7 3259499.5 5590891.7 3784965.7 2790984.6 2087858 1101178.7 2233888.8 1986008.5 1746497.7 2343998.6 679078.2 781320.7 495660.1 435844 1367630.7 437072.8 2424097 0 539005.8 1478690.8 517440.1 1101263.2 482125.4 318495.9 748410 2020476.8 3825473.1 3870023.3 3389734 0 3782128.6 2967975.2 1246075 1014004.2 0 684269.2 1235875.7 1081517.9 1719324.6 486501.7 2671159.2 466141.4 2030520.2 0 1619535.3 2617758.5 1994042.1 1532247.6 474379.4 0 1566204.2 619789.5 1063115.6 5785268.8 3869162.1 3312703.3 703989.6 480728.5 2271951.6 1455895.7 262280.2 2004743.1 0 2176512.9 3721202.6 496551.7 2104873.2 1168053.4 3421876.3 0 748646.1 3673003.2 3995011.8 3893146.4 1744220.4 2188688.6 5105067.8 5024956.3 0 4689644.3 3912911.5 3601597.8 850842.1 677754.7 630941 3396974.8 661178.2 2872827.3 842314.2 624287.8 587791.7 1314039.8 1418916.4 0 2419149 1995126.9 1298992.2 3249790.4 1056289.5 4572272 928168.8 1025767.2 3501719.9 3681390.6 2145619 5973271.5 797349.4 609323.5 903393.7 3036029.2 4316287.4 2313746.3 924468.7 1637877.2 0 1752367.5 1848748.5 923745 1738708 0 617855.6 1056966.3 818908.2 3896625.5 4495415.7 0 0 484.8049_58.3 - - - - - 484.8049 58.3 4 484.8494_50.5 0 0 0 0 0 0 0 688451.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1683955.6 0 0 0 0 0 3034781.1 0 0 0 0 3618302.7 0 0 0 0 710320.7 458673.5 2394000.3 696419.9 1310934.4 0 0 410169 706077.8 0 0 0 0 0 0 0 0 719354.8 1007171.3 1465352.3 0 562028.4 1697385.8 504497.5 0 0 0 1248110.6 0 771273.3 0 0 2555650.7 0 1167245.3 0 0 1582387.6 0 0 1244826.3 0 832959.8 0 1411426.3 0 945577.8 1949615.4 739978.4 998889.5 954964.9 1794228.8 1357783.8 6288880.6 2604399.3 1091067.1 644045.8 2394713.4 0 0 0 0 0 0 1694939.7 0 0 4587096.8 1674483.1 490174.4 972908.9 3761663.9 766655 1298021.4 571415.3 309912.2 0 1246620.7 489520.8 2172897.1 4055019.3 1728036 1256698.4 1762634.1 2926771.2 1066291 3088230.1 0 1262608.3 589148.8 970777 878654 681187 2411245.9 901352 1326443.8 1027503.3 928644.5 0 1707873.1 1178579.4 3548938.6 0 2263530.2 1488464.1 0 751830.5 0 0 0 44381.8 0 0 0 1161670.8 0 1670820.8 1506608 3008363.7 2934801.2 449123.3 472908.6 1484355.4 1100210.2 1373761.3 4170285.4 0 1368979.7 3628758.4 1226188.2 751196.4 1262410.7 2390701.3 3298803.3 0 0 3653395.2 0 1040764.9 747783.4 0 1795870.7 779664.6 1297152.9 2215471.1 1788208.7 1304003 1754476.2 2537179.6 1402955.6 1228877.1 604625.7 172815.6 0 3971079 1073082.5 263166.8 0 0 0 0 0 0 2352128.1 1846561.4 0 1588584.1 0 833956.7 0 0 0 1966179 1120245.3 2276902.4 487483.3 405818.4 0 0 2183126.9 0 1538962.3 2514782.9 0 0 0 0 0 1418954.8 1531961.1 2846109.7 0 4863466.3 184127.8 775412.6 0 2936671.4 1842992.7 272428.7 279212.5 634847.9 3444520.5 1052471.7 1304380.7 0 0 0 1232092.9 484.8494_50.5 C15956 Thermozeaxanthin-13 M+ACN+2H Unique NA 484.8494 50.5 4 484.9487_66.3 0 1940866.4 0 259541.1 2900469.9 7245183.2 1160147.8 2821464.3 1206432.4 3514669.8 1113931.5 3261783.3 2981435.2 2336840.5 1525808.9 697855.5 1422713.8 2862457.7 1756771.1 1639869.7 2095297.5 2271245.3 994873.3 1921587.6 0 943028.5 0 909831.2 8834252 0 250714 2158857.2 0 1656654.1 1246820 0 1284541.9 0 1328998.3 1359163.3 0 2044379.1 0 4813531.8 5004002.8 0 637621 1654905.4 1796905.6 0 0 0 0 0 2022262.6 2123453.9 3546534.3 0 2358214.2 1808917.5 3926428.5 1812587.5 2054609.4 2345080.8 2321222.3 960091.8 1264577.6 553415.7 1940249.5 1723386.1 0 0 1646249.6 0 0 0 5044319.1 951964.1 2116329.9 591967.4 3089932 0 1179519.4 0 841158.2 0 575311.2 889089.8 459794.9 2487497.8 0 488233.4 0 1258484.8 10428538.8 795300.2 1559307.4 0 0 0 0 0 0 1120718.1 1926960 1189984.9 0 524342 1389345.4 1002578.4 3405010.5 580958.7 1559251.5 1707326.6 1061422.7 1909049.1 640783.4 1950276.9 3504779.2 2657794.9 984966.5 1944796 2257549.2 0 2079048.1 1247935.6 2547779.7 1676716.6 4215394.5 2233668.5 0 884310 470978 655064.8 0 1028535.4 10567320.6 0 2874669.7 1171276.9 1903859.2 1951344 6870835.6 1440225.8 0 1221769.3 0 0 0 0 0 0 2820021.4 2954769.3 10358426.1 0 0 2295518.5 1898632 2552192.2 1490860.3 1292536.6 0 372523.3 0 2915220.8 0 0 0 0 0 982568.9 1320849 0 0 704699.3 2067206.5 0 2026976.1 1779116.3 0 0 0 1436032.1 1360478.7 0 323766.2 1871649.3 2185369.9 0 1793031.6 3470380.9 2152933.1 1861730 1402693.6 815346.5 0 0 0 0 0 0 2077590.2 1647612.8 8717498.9 2329552.6 1994556.4 947403.7 1059429.6 0 529219 373549.2 2175274.3 0 1726548.7 1198041.3 6534250 2553652 1278093 0 1584443.5 1557139.9 0 0 2105355.3 983756.4 1218165.4 710665.9 1928668.6 1300169.6 2685600.5 0 668914.4 390983 0 0 1972808 623312.5 0 6008689.6 0 3597214.8 1472949.7 0 0 0 0 484.9487_66.3 C01155;C01156 Quercetin 33-bissulfate;Quercetin 34-bissulfate M+Na;M+Na Multiple NA;NA 484.9487 66.3 4;4 485.0233_157.2 0 10704777.7 6923008 7646968.7 0 0 0 1853043.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5704893.4 4776044.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2320263 7303893 14791516 8167272.9 12649221.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15727254.8 8212118.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5613466.9 2619553.8 6314763.4 7012137.4 1887706.1 3874369.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6209936.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16225782.9 9513863.4 12068532.7 6234096.8 9747674.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19772231.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10563333.3 3614260.6 6279351.2 6048708.9 3277120.4 3952919.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16716340 8127215.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1612571.9 4650446.9 2794941.8 3383565.2 0 485.0233_157.2 C00458 dCTP;Deoxycytidine 5-triphosphate;Deoxycytidine triphosphate;2-Deoxycytidine 5-triphosphate M+NH4 Unique InChIKey=RGWHQCVHVJXOKC-SHYZEUOFSA-N 485.0233 157.2 4 485.0978_46.4 6367901.8 4435641.5 5232497.8 4597266.8 10282304.9 8801053.3 11087808 11328130.2 8018458.4 4917390.2 8652751.8 8051524.8 10711891.6 8535280.9 11915637.2 9985482 7308700 9973402 8512201.2 7945123.1 4715090.2 6899352.2 7655912.9 9871858.4 10420605 4197218.7 4402212.6 8289720.6 6042353.2 7460680.5 11961175.7 10727601.5 5840416.7 4131496.5 18401500.8 2099842.8 11792781.4 4557277.2 13661698 10952693.4 5097549.9 8746913.9 8993904.4 8062450.9 4193542.9 7629254.7 7766040.9 6941337.8 3215413 2772231.7 5677898.7 4109972.3 0 0 10534076.4 7288875.7 10167988.2 10927000.1 9446227.9 10574278 11903749.9 17701953.4 6196081.5 6823385.6 9651085.5 12567466.7 9829860.8 6331649.4 6383339.5 6530846.3 14498036.7 5989615.3 6503319.7 7629565.1 2985204.3 0 3943454.3 6647078.4 6979455.6 11454383.6 4558276 8807221.1 5120386 4310365.6 8216557.2 11003147.7 6866875.9 3101317.4 10228001.8 5992747.8 11328108.8 5561871 10120082.2 8068141.7 8169038.3 6288194.2 4593271.9 4069765.9 3640169.3 5308017.2 5314883.6 4368047 4117722.1 5794466.6 5654112.1 7290914.9 17438956.2 10533751.3 6927008.6 9541135.7 10003987.1 5424952.8 10637085.7 8087048.9 8480743.9 4292182.9 8152197.9 6770214.7 5741065.1 7830880 7175889.7 9097558.5 10488025.5 4564422.4 8910783.1 5139336.9 19678002.2 10829083.3 7209876 8675636.4 7651387.3 5371974.9 13972716.9 8457722.2 7155760.3 4510361.5 8665923.6 0 6795462.3 5778964.1 11672903.4 7478480.9 8416986.1 7123384.6 5261956.9 4837389.7 5185174.4 4029485.2 5654488.1 3027695.5 1643171.4 1451016.8 5283239.3 7577430.1 13539693.5 11693118.6 9629505.4 9543143.6 9623445.5 9647042.2 8232157.8 14068533.4 7768472.7 6284850.8 12271747.3 10080290.7 3822667.8 5902975.7 4705949.5 10150181.1 4190675.8 9125986.6 9255635.3 5057668.2 3149575.5 10423397.9 7768261.5 9857399.4 6304243.6 9679197.8 6957699.4 6721813.9 6838718.5 6494305.7 12980360 6321099.8 8878152.8 10335704 5772670.2 13676199.1 9295177.9 7007359.5 5918951.4 13617036.1 7617433.4 7464166 7355869.9 4609955.2 5128707.2 6041921.7 3526315.4 4063074.3 12583553.2 8278938.5 8025806.5 13527727.2 6174273.3 11158531.1 8210415 3610828.7 4400325.1 4325180.4 7427836.9 11043055.3 10639772.8 9786050 8138304.1 3041341.4 4861904.9 9038201.9 8428853.9 7611885.8 7520456.7 4451295 7243555.8 11891975.6 8640877 7671887.7 6230309.3 7942655.2 2959020.3 9642595.8 2663586.1 6714022 0 6965368.9 5081478.4 10312519.5 5840439.5 11348386.5 10498423.2 14680049.3 8813596.8 4573665.6 3808554.3 5863768.6 11291979.1 485.0978_46.4 C19102 Eglinazine 2M+Na Unique NA 485.0978 46.4 4 485.324_25.8 0 0 0 0 0 4399327.8 3292069.3 1389707.6 1134387.1 1161917.4 0 2049963.5 0 0 1885500.1 610794 0 0 0 0 0 0 4608254 0 0 0 0 0 0 0 0 1349667.8 0 0 0 0 0 0 0 0 0 2160715.1 713413.5 0 784999.2 2661074.7 1483557.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3313730.4 44133.6 0 0 0 0 1064419.6 0 0 0 0 3809815.7 0 0 0 0 0 0 2881469.3 3088802.9 2205908.1 0 0 0 0 214871.7 0 0 0 4339020 523066.4 0 0 0 0 0 0 1530790.9 0 0 0 0 855257.8 0 927567.4 0 0 569658.2 0 0 2741296.5 0 0 1823755.4 0 0 0 0 1174985.9 0 0 0 0 3581971.6 0 7683594.5 0 0 0 0 0 0 1161802.8 4234599 2190847 0 0 0 2022930.5 0 0 0 0 0 0 0 1849610.6 0 1342328.1 0 0 0 0 6660318.5 616083.4 2229900 0 570366.9 0 0 1526794.2 0 0 0 0 653190.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1237381.9 0 3358462.5 0 0 0 0 0 0 0 0 0 0 3683431.5 0 0 0 0 0 0 0 0 3786939.4 718494.8 2326894.2 0 0 0 0 745018 0 0 0 0 1423615 0 0 6313539.6 0 0 0 0 0 0 0 0 3953839.7 0 0 0 0 1072158.9 0 0 0 0 0 485.324_25.8 C08971 Propapyriogenin A2 M+H Unique NA 485.324 25.8 3 485.3601_25.2 0 0 0 0 0 0 0 0 0 0 1841837.6 0 0 0 0 0 0 0 0 0 0 0 0 88625.7 0 0 0 4387049.1 0 2094739.5 0 0 0 0 0 1028027.5 0 0 0 1566700.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 555695.2 0 0 0 0 0 0 0 0 1504576.6 0 593061.8 0 0 0 0 0 0 0 0 0 0 0 0 755095.8 0 0 1581412.6 0 470661.2 3469200 130302.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5207138.4 0 0 0 708013.7 0 2109758.9 578556.4 0 0 732414.7 1945450.8 0 0 0 290675.7 0 0 276068.4 0 380174.8 0 867218.9 0 1221898.1 0 0 0 0 0 0 0 811681.4 0 0 0 0 0 0 0 0 0 9479628.9 0 0 0 0 0 2004904.4 610071.4 0 0 2067838.9 0 3394764.7 0 0 0 1057557.9 0 0 1191266.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1390851.3 799886.1 0 0 782328 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182400.1 0 217138 0 1377377.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1603602.1 0 0 0 0 7810996.5 0 373824.9 0 0 0 0 762374.5 3276885.8 0 0 0 0 0 0 0 485.3601_25.2 C09876 Lycodine 2M+H Unique NA 485.3601 25.2 4 485.3772_25.9 1936687.6 0 0 0 0 3134695.6 0 12060375.3 0 0 0 0 0 7683723.5 0 0 0 187241.7 980070.8 0 0 3085470.7 0 0 2323034.7 0 0 0 1617838 0 0 13912825.9 0 0 10525642 0 0 68320.1 3763918.8 0 0 0 0 0 0 3583275.2 0 5465067.5 0 0 0 0 0 0 2503598.7 2449440.1 21705152.8 20234750.6 944789.6 0 1274291.9 2881886.1 2227429.9 1628203.3 1229154.5 1028003.2 3321061.3 642490.3 4480956.9 0 2884665.5 0 0 0 0 0 0 0 0 5698421.5 0 6222904.3 1246042.9 5839851.5 0 3199950.1 0 1135264.7 961004.5 0 9605025.8 0 9133959.9 0 5927780.5 0 0 0 0 0 0 0 0 1966559.1 0 0 2471641.2 4846048.8 0 0 0 2701021.5 0 0 0 9586180.4 0 0 0 0 182667.1 0 3964451.2 0 4679054.7 0 0 3255775.2 0 912664.9 217062 0 3016828.2 2408603.2 0 0 1630765.9 0 0 0 0 2156603.8 0 2514272 0 0 0 0 0 0 0 0 0 1222578.3 0 1354720.1 0 0 0 0 11364790.1 0 0 0 3556744.5 7021141.8 0 339689.5 0 0 0 0 6787770.5 0 0 0 0 0 1780781.3 0 0 8062764.4 6553996.2 2188356.3 0 1274716.8 0 0 0 3482757.2 0 2661946.9 0 0 0 7541884.3 0 0 0 0 0 0 0 0 3302486.3 0 0 0 6207879 0 3079546.7 6434403.7 0 0 0 0 13433418.5 0 569670.7 3151424.9 0 0 0 0 0 6760995.3 0 0 0 0 0 0 0 0 0 0 0 8972373.1 0 0 3246666.6 0 0 0 0 0 0 485.3772_25.9 C08830;C11513;C16916;C17534 24-Methylenecycloartanol;919-Cyclolanostan-3-o1 24-methylene- (3beta)-;(24R)-24-Methylcycloarta-25-en-3-beta-ol;Arundoin;Cylindrin M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple NA;NA;NA;NA 485.3772 25.9 4;4;4;4 485.8126_53.8 395805.1 0 2383089.9 2727178.7 0 811279.4 529875.2 1501416.4 5848186.1 596076.6 1891198.8 1139275.7 1258702.3 7568449.7 1779854.4 849098.6 888285.5 820102.3 303057.9 703692.9 2650316.5 2474792.5 1188731.1 353880.3 1840639.1 427439.2 1119616.8 4214180.2 4323818.6 1082093.7 2307231.8 2962827.4 2384210.1 4188364.4 1204979.1 1232961.7 5050642.9 576172.4 1109829.4 917360.8 328975 449230.4 869905.1 491796.8 1851282.5 342176 617766.9 820154.9 1828715.6 0 0 0 0 0 4308254.2 561591 2435357.2 2397806.4 470739.4 587507.8 910788.2 1237041.1 3015301 280845.6 2242112.6 299827.1 2464672.6 3791661.3 263626.9 2810924.6 510996.8 1133805.8 1971586.4 539111 519467.5 0 825900.5 1089357.9 2692119.4 880575.8 629905.3 4988372.1 7533266.2 426073 834763.1 5808885 371507.9 482016 1874633 1166403.8 1477322.9 920221.4 1682161.6 458107.5 1674093.9 3538651.9 505782.4 0 3226914.6 0 0 2677220.2 0 570724.1 1070175.3 995119.2 636070.1 3122738.2 2344268.5 670328.8 99512.6 2329212.2 1663082.6 351794.4 1356602.5 0 2563537 595124.7 751521.4 1795950.2 803811.3 37556.3 6592902.9 2191664.7 550617 811089.1 1453936.6 3045431.8 0 1762664.1 676371.6 62442.5 2661354.1 1176016.6 1028498.1 2252778.8 2081887.9 0 637815.5 0 3069825.6 1296122.2 507271.8 0 6059474.1 5783875.6 2238760.7 0 0 0 0 0 1860129.2 1382606 1128990.7 2652543.8 3797864 2385958.3 3131790.8 4088301.3 1432568.4 1588856.8 0 0 2042886.6 2832648.5 256142.9 0 528259.4 1930918.1 0 1108449.3 373521.9 0 789054.5 819178.6 0 594110.8 727261.5 680726.2 2288215.2 4904541.9 834529.7 4354523.7 3658855.4 96998.9 0 2880605 0 640071.5 6595554.5 1730555.1 0 899809.3 75792.7 343585.6 1686666.9 0 0 0 0 0 0 1311225.9 6086785.3 3984242.3 1488152.6 782321.4 86883 0 3276505.8 1347144.2 1158818 2045034.6 1201800.8 680481.3 0 663029.8 0 135854.3 1119840.4 3249191.2 0 0 324377 6816914.1 0 533538.6 72204.6 1752640.4 0 3100978.4 1930644.2 0 0 432727.8 1427770 3786295 524590.9 1389063.9 2164564 1726956.1 2578657.8 0 0 0 0 485.8126_53.8 - - - - - 485.8126 53.8 4 486.0415_47.5 0 2123270.4 1264506.7 0 3695080.5 1450398 2108271.1 1547003.5 1331875.7 0 1708094.5 1805815.8 4084041.8 0 2380581.1 1853161.9 1140304.9 0 0 0 0 3513203.2 0 1185977.6 1904010.5 1570077.5 4037101.2 5300900 0 1562275.7 2898587.3 1957806.2 1517635 1150038.7 5611568.9 0 1647721.5 0 3350467.5 1743207.9 1377621.8 2451440.9 2472039.4 0 0 6237635.6 1359816.6 0 0 0 1478289.3 2936093.9 0 0 1314195.2 1107794.1 1642164.5 2161592.6 2559438.2 2438158.6 0 0 2200584.7 0 0 3804745.4 1500885.1 1346609.6 1546183.9 1775457.6 2186212.9 0 0 0 0 0 6997763.2 4548123.9 0 1518366.1 0 0 0 0 0 2102725.1 0 0 3708674.6 1816315.1 2405642.4 0 2003552.5 944269 2876592.3 0 0 0 1247115.2 2345509.1 1568051.9 0 0 0 5724246.8 2819953.8 2450484.9 1817766.3 1535905.3 4107845.4 2287512.5 0 2487669.2 1846417.9 1927021.6 0 1745141.4 0 0 1372344.5 1767659.4 1316387.6 1682700.3 835647.4 1398246.4 0 3528226.8 1447468 0 5952458.6 4055542.5 2055884.1 1944324.4 0 1419894.2 0 0 0 0 0 2624486.5 0 5679731.1 2973217 269002.3 0 1590778.2 0 0 2295882.9 0 0 8377665.3 0 2659392.3 3383812.3 1674909.5 1963288.5 1612274.5 0 1537897.2 2054626.9 0 2819032.6 4919661.3 2653577.8 0 0 3200074.5 1577089.6 0 2750967 0 0 1590982 840353.1 0 2753670.9 0 1415632.9 3429721.4 1642508.5 4277221.7 1485877.3 1081334.3 0 0 0 0 2480599.3 0 2728252.4 0 2124769.9 1743319 0 0 0 1735235.2 1853127.3 1812864.2 0 3561569 2014634.4 8670841.2 2423396.3 0 1391480.2 0 0 0 2273789.4 0 1622633.8 0 1978202.8 0 0 0 2155210.8 2084968.1 0 0 0 1528719.9 0 0 2642767.9 2235953 1620714.4 0 1707671.6 0 0 0 1483764.3 0 0 0 2591808.8 0 2366896.9 0 0 1385523 1987631.1 0 486.0415_47.5 C01337;C11727;C13962 XDP;Xanthosine 5-pyrophosphate;Chloramphenicol succinate;Chloramphenicol sodium succinate M+ACN+H;M+ACN+Na;M+ACN+H Multiple NA;NA;NA 486.0415 47.5 4;4;4 486.1017_46.4 0 0 0 0 0 1854938.1 851980.8 0 1847548.7 0 0 1037248.7 2949778 2224811.1 1852405.8 1559197.2 1593191.1 2887251.9 2541685.5 2591592 0 0 1395413.9 2589961.9 2224438.9 0 0 1957903.3 0 1466099.8 0 3026375.5 0 0 0 0 1377405.5 1778110.9 3837512.2 1734024.8 0 0 563132.8 0 0 0 1299421.5 1554449.7 0 0 0 0 0 0 2072135.2 1014938.2 2424494.3 2314849.7 0 0 0 0 0 0 0 0 1361857.2 0 859282.2 0 4622212.2 0 0 1397113.3 0 0 0 0 0 2140110.1 0 0 1803588.8 0 2266541.3 1613811.2 0 0 1462613.3 0 2195869.2 0 1728720.2 1400636.8 0 0 0 0 0 0 0 0 0 0 0 0 2840996.1 0 0 0 0 0 0 0 0 0 0 3830832.8 403623.8 991284.2 2793136.6 0 2459726.6 0 0 0 2965909.4 2965540.9 0 2235382.4 0 0 2211953.8 0 1005872.4 0 1595179.8 0 0 0 1853423.6 0 1773926.1 1033700.9 0 0 0 0 0 0 0 0 0 0 0 0 1741163.6 2484445 0 1135790 0 2712819.8 0 0 0 3649002.5 903721 394415.6 0 1630337.5 0 0 0 0 0 0 0 1922800.2 0 0 0 0 0 0 0 0 0 2120365.4 0 2332917.9 0 0 0 3277802.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2334867.6 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 1136300.4 0 0 0 0 0 0 0 0 0 486.1017_46.4 C00689;C02591;C02995;C04534;C05396;C06928;C10077;C10089;C10095;C16688;C16979;C18050;C19761;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;Cromolyn;Cromoglicic acid;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;1-O-(2-Acetamido-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol 3-phosphate;alpha-Maltose 1-phosphate M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+NH4;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+Na;M+ACN+Na Multiple InChIKey=LABSPYBHMPDTEL-LIZSDCNHSA-N;NA;NA;NA;InChIKey=ITPHOIFCAFNCLL-QKKXKWKRSA-N;InChIKey=IMZMKUWMOSJXDT-UHFFFAOYSA-N;InChIKey=AEDDIBAIWPIIBD-UHFFFAOYNA-N;NA;NA;NA;InChIKey=CDYBOKJASDEORM-UHFFFAOYNA-N;NA;NA;NA 486.1017 46.4 4;4;4;4;4;4;4;4;4;4;4;4;4;4 486.5522_52.4 0 45672913.3 28717676.4 30376647.6 3265045.5 0 0 13495818.3 1639994.2 1613848 3043006.3 4482954.7 631466.7 4498143 1354024.1 0 3675439.4 4731395.1 3930594.2 4788140.5 1664374.7 0 2449258.7 2472745.5 59453308.1 34245925.6 32814598.2 11682418.3 3308673.6 0 9146074.7 4973212.9 5182967.7 0 0 14842600.5 13773833.1 5885030.5 13300645.2 0 856388.7 1611981.6 2167169.4 1680875.7 2539094.5 0 2459185.2 4140345 35099265.1 31378444 45155574.5 50410445.3 39949334.6 41239245.3 0 18143730.7 3438995.2 2942243.8 108445 8831923.6 12126678.2 13346992 7393038.7 967227.5 36866611.2 0 8061842.1 4782657.5 11713588 0 6722033.2 2527402.5 6092583.7 29257591.4 38346754.7 38613065.6 1501920 3914997.4 2847960.9 3242261.8 599380.2 6050729.9 3944769.9 1135224.7 0 200582.9 0 0 1350929.1 1401514.7 528391.6 725587.5 16419595.6 0 1442289.2 0 13288948.2 29723596.4 29433042.4 50608059.5 38425048.5 32701642.9 30460216.6 4370231.7 0 4878194.7 5081844.5 6201045.2 3610826.7 7198265.1 7704625 4059790.7 4016546.6 6735077.6 17113455.4 3935661.7 5564468.6 6592857.3 4617143.6 4469181.5 4054280.2 7799597.4 7890485.1 30767813.3 4989966.1 3695729 0 4120047 3733890.4 4400043.9 4162393.8 8906412.8 8132224.7 4846550.7 4255195.1 0 8760246 0 6468550.4 5490539.9 4571091.5 3467522 4468976.8 7409829.3 9995838.7 9907594.7 56164107.8 55159180.2 73276477.2 48073843 46716136.2 6148025.2 1545831.7 0 12082680.7 1023028.1 4310634.7 4845603.8 8818384.5 6325860.1 1291158.6 3664085.9 6362930.7 3003287.5 8909797.4 15332939.4 2723725 0 5966481.9 0 4963178.6 13071148.8 7857157.6 48086659.1 17264604.4 6301498.9 8391312.3 25767858.1 3408956.4 9092603.3 9683302.3 0 11467965.9 3186332.5 5354639.3 7323783.1 3899308 5501607.4 6243642.3 1607205.8 2123619.2 7793279.1 9877025.3 6714286.1 4569464.4 3764959.5 60971578 57499769 41274797 55160310.1 36237410.3 35876415.2 0 3786017.5 7941407.7 7217013.9 3617807 8769752.2 0 5192989.1 0 3520973.8 17055949.7 10143407.1 2536540.7 0 0 3983370.1 0 0 13754844.7 4368735.5 42778375.9 41431874.4 794595.2 1940198.8 8970967.7 1929385.4 1760621.4 3806698.5 122099.5 21094877.2 825549.5 0 0 9078954.9 0 9041298 1948077.7 3190950.2 9041884.9 5874914.3 0 31060337.5 31493790.9 45878167.9 238670.6 486.5522_52.4 - - - - - 486.5522 52.4 4 486.657_56.1 55804429.1 34347929.8 42133074.8 42136576.9 54635561.2 66072038.5 65680701.7 60492957.4 65315317 59801335.2 67939496 60436234.7 61380826 60083064 62975226.3 62164544.5 59824495.2 60573529.4 64887106.8 61910192.6 61804296.8 63832246.8 60905592.7 69133364.8 64933898.7 44428449.6 44126228.5 54502497.7 68857971.2 70222974.5 62883667.3 64133133.9 66717978.5 58813901.1 75149260.1 61616107.7 65336131.2 66045301.3 62001876.4 60077918.4 69821097 60716586.9 65767255 57766004.2 59600396.4 70439233.7 60869297.2 54919235 41867763.2 41224222.2 35906577.6 39222992.7 50962872.8 52400423.5 61764918.1 63785619.8 58513663.9 60021359.7 67389574.4 63251697.9 67330956.3 72482272.4 66520833.1 60400496.7 67546581.1 75622211.8 62883119.5 59413792.2 70202217.4 70751354.9 62658594.2 59403140.8 58111929.9 66554717.5 49299760.5 48493673.8 61407158.9 67845388.7 61078461.3 66491884.8 63610837.3 70117623.2 85862840.2 59970672.6 62026952.8 56921164.9 58051581.2 61008716.2 61801899.9 53601025.7 67827080.2 58174986.9 48866197.8 65842789.9 59761568.1 60107072.8 58240584.5 40628160.1 39936217 37525751.2 36835022.2 44700246.6 43313027.4 64024038.9 63170017.3 60611721.8 66477879 57366584.5 62615228.8 69162526.5 67921263.6 63109424.6 65622263.5 60803974 67270496.2 56645970.8 63963343.7 58327522.8 59336800 58645789.5 57062502.1 66791850.1 60465525.8 43642722.3 64297922.8 57305107.3 102823128.3 57894982 58152364.9 58207073.3 57913024.1 57758235.2 67134664.7 63674086.2 57352121.8 61454743.6 60014255.9 0 60913094.3 59786176.4 61154324.6 59529494.6 59090654.5 55300798.2 65394698.6 77532777.5 58902141.9 59308530.2 50402350.1 36898754.1 54810346 26569293.8 56858839.3 59470005.6 59997347 65627688.9 58468632.2 55664164.2 49287012.2 66005991.4 60244942.2 59702039.3 61181814.3 61757558.9 70476024.6 81932811.7 59985977.8 61403248.5 66313569.4 64659787.9 62184711.7 65313306.5 64875322.4 54506872.8 33858246.9 65166162.5 64680848.5 67013743.8 63374506.3 66865620.4 67422750.1 61086753.8 58333145.1 63709278.8 57703717.4 59940810.3 63644339.5 55948749.2 63380191.4 58815051.1 56349206.5 58651046.2 55876174.4 58227071.6 61501175.2 63613307.4 63914036.5 60385258 36766844.4 38438144.3 44197647.2 41651415.7 63702423.4 68257836.4 66834108.2 66576092.4 69033347.5 68261612.2 65678051.1 64134063.1 67076609.1 67686257.2 64540394.7 66644462.4 65051097.4 68678508.4 64004598 64547894 58229422.3 65265036.5 62329791.8 65677321.3 46892380.1 44928138.9 64409420.1 62550375.6 69014860.2 62122526.1 57035186.9 61625685.6 60828162.3 50567951 58408547.6 57811925.3 76800965.3 56390880.1 56639812.8 62340886.9 63036394.8 60163168.1 61054820.8 60862669.4 57039366.8 41599961.7 39750406.4 35358962.5 59309388.6 486.657_56.1 C20460 Cyanidin 3-O-6-O-(6-O-4-hydroxycinnamoyl-beta-D-glucosyl)-2-O-beta-D-xylosyl-beta-D-galactoside M+2ACN+2H Unique NA 486.657 56.1 4 486.8028_59 0 1257339.1 1783904.8 1813385.8 284626.3 0 0 1598378.7 2898495.5 355265.7 0 283874.2 1695055.3 739430.3 0 241142 875952.2 1703683.2 1158046.1 4099434.7 351021.5 366573.6 3256642.2 264088 4421795.6 2596713.7 2557487 983784.2 1830451.8 2042507.4 1672090.6 1898518.8 0 885049.5 0 0 1070961.8 2367536.2 1874590.3 1216456.8 0 2208032.9 0 0 373998.1 9265615.1 1797682.5 1561305.9 2021268.1 2587740.8 0 0 0 2850753.7 2643090.8 0 299751.3 0 13828.2 2603199.8 0 143673.8 0 0 0 385438.1 3732461.9 0 2281562.7 773114.2 2270872.7 3065490.6 2369678.5 1385627.2 1740493.3 1636418.4 0 1582910.9 858128.6 167688.6 3427283.3 3681199.1 0 0 1277260.9 5194480.2 0 86586.2 2860389.3 0 0 1774490.9 1925323 515541.1 0 0 1482669.5 2185444.1 2638762.3 0 0 2121555.2 1800368 0 304910 0 3580963.8 3814163.9 935944.3 2414976.4 0 0 0 348064 901209.7 0 0 0 0 265759.9 0 0 3390888.5 1503610.5 5775635.5 0 0 0 321049.5 2398199.1 0 6680432.9 0 0 2345920.5 280421.1 0 0 687631.3 0 1450799 435334.2 0 0 1643013.4 2468422.1 1591047.9 1686378.7 0 0 2854296.9 1455013.5 2627026.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2886886.1 3599657 0 0 673238.6 1102749.7 0 0 0 0 0 0 0 0 0 2457218.8 0 0 0 0 1605286.2 0 0 2230954.6 3199776.1 0 0 2574511.4 3621614.3 2379865.9 19107.8 0 0 0 0 0 0 0 0 0 0 0 0 4186752 3102308.2 1968768 0 118161.3 0 2590346.3 1933188.2 260497.7 1482754.8 0 0 0 0 0 1153592 0 0 0 0 0 0 0 0 0 0 555999.1 2728325.9 2776629.7 0 0 486.8028_59 C12047 Nanchangmycin M+2ACN+2H Unique NA 486.8028 59 4 486.867_17 0 0 0 0 0 0 0 67922.8 0 0 0 127314.2 0 0 24872.8 0 147175.1 26478.6 0 0 8480.9 159859.5 107975 0 117280.8 0 0 0 0 131928.1 147514.9 149604.3 238368.5 157321.6 0 271245.2 135009.3 122421.2 207187 296856 62805 75951.8 212169.8 77094.7 205909.6 435131.9 31219.5 230871.4 205353.5 228850.2 155249.1 503990.4 0 0 42479.5 222455.8 230206 0 247030.1 97638 196300.6 115072.7 107594 99958.1 151912 121557.3 37631.4 8213.6 118352.7 154479 130354.8 76065 206559.9 190156.6 0 0 112293.7 191214.2 188660.7 187752.4 220327.9 106160.8 235675.9 21510 100097.8 139053.9 77063.1 214873.9 169697.6 0 138481.4 129888.8 224293.9 200691.4 234744.6 179174.8 191787.5 108914.8 0 83712 112703.2 0 84661.3 117583.5 99727.2 112193.6 134036 85199.4 149332.9 144040.3 111967.2 141192.1 52470.1 147390.2 154789.6 151902.2 173843.6 163477.6 87263.6 60171.3 105645.1 123455.4 147500.2 1200568.1 84916.4 104694.4 168047.2 119925.6 83670.7 123861.8 73531.9 100130.1 106465.1 104705.9 76076.8 152412.4 109273.1 138615.5 80501.6 90266.9 852880.8 120414.3 140051.5 111720.1 160420.9 135538.4 77910.1 0 0 0 0 969494.9 85410.5 132473 85958.8 84249.9 119101.5 146862.3 132003.1 144090.7 131611.2 113598.1 111885.7 89634 112335.4 105681.3 94382.6 73600 453134 103485.6 109155.3 72625.2 110459.6 121316.9 0 90306.4 48309.5 145473.1 103848.6 135269.6 57419.3 31079.4 109636.4 123173.5 107717.9 76425.2 95187.7 135009.6 91695.6 113673.4 91022.7 83627.3 114137.3 135559.7 123508.8 84374.4 1020339.9 221438 0 0 0 0 106629.6 79174.1 130360.3 99150.8 90422.6 105637.9 125434.6 99452.3 103606.5 105743.3 0 123487 104094.9 109837.6 106778.6 95522.9 91155.3 132327.7 136758.7 109379.5 0 0 48375.2 63041.6 142360.2 119301.2 138778.6 137018.6 130045.1 681191 77044.5 134975.4 164521.3 64658.9 129371.5 114900 110431.4 136167.9 133271.4 103537.6 125939.5 406117.7 0 0 1175994.3 486.867_17 C15957 Thermozeaxanthin-15 M+H+NH4 Unique NA 486.867 17 4 487.0455_105.1 1270442.3 0 0 0 1449276 871663.1 0 497925.6 631271.8 561747.3 562466.4 0 937438.7 782785.1 0 0 693891.2 0 576551.8 508330.5 604451.2 837044.1 861262.7 0 743225.3 0 0 723554 959101.3 900845.9 631529.7 981289.9 469160.4 496461.6 673621.9 446256 571247.1 522230.2 478005.3 712922.4 866335.4 492202.9 708832.1 1144831.2 911224.4 758461.4 1064287.9 1486918 378470.2 0 0 0 0 0 731045.1 1215797 765873.6 786659.9 1712227.7 900746.1 897010.5 643755.8 1146379.4 522841 938040.2 546373.6 1046381 942250.3 1300307.7 734734.9 620323.8 656040.3 769387.4 682499.3 0 0 843228.2 414582.1 643130.3 706183.8 536600.4 890623.9 818201.3 557068 917714.7 480403.3 706138 818943.6 611730.2 953592.8 1078880.9 789391.5 588905.9 1207584.2 712495.4 422814.4 571578.3 0 0 0 0 0 0 582674.3 1017215.8 675933.1 653419.4 715005.2 1539613.4 978848.4 1324994.3 770124 664045 660934.6 828907.9 762381.6 562811.4 0 602872.8 792961.5 0 449825.6 708223.7 0 685956.9 731269.6 0 644959.6 479090.2 0 849070.9 691549.2 969754.3 591057.6 1392773.2 0 484479.3 0 517453.8 859313.4 689540.1 368491 726437.4 594935 520505.7 496558 0 0 0 609681.6 453245.3 386713.5 779190.5 628705.9 1529248.5 544895.3 1274225.8 685767.5 1094773.6 1601729.7 1123891 1117361 1204086.2 846397.2 883905.2 891695.2 927438.4 791765.7 482757.2 982947.5 826935.9 684088.6 675389.3 457059.4 337010.4 807050.6 705890.2 641302.3 534972.7 863506 672757.3 596969 570388.4 738388.8 571167.7 580254.3 592893.1 678634.6 741383 1130252 622486.1 585548.2 864050.8 540826.7 578072 0 0 0 0 0 0 0 736197.2 1202657.8 420161.1 583336.9 1351570.9 533528.5 597195.2 945291.3 653533.4 970520.4 1686145.2 734041.2 526293.9 817605.4 627796 0 1135770.9 457038.7 752613.1 681289.8 0 0 818601.4 662456.7 748863.4 738777.8 803131.6 578747 729599.1 835790.8 531278.9 629183.4 0 1086834.2 533294.1 0 507017.2 945513.3 779860.4 1062150.2 687096 0 0 0 664745 487.0455_105.1 C08411 Glucoiberin;3-Methylsulfinylpropyl glucosinolate M+ACN+Na Unique InChIKey=PHYYADMVYQURSX-KPKJPENVNA-N 487.0455 105.1 4 487.2142_232.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 121934.4 0 0 254664.9 0 0 0 258180.5 0 0 0 0 499279.6 188222 92542 155600.7 0 0 0 0 0 0 0 0 60643.3 130318.8 0 87257.6 116431.9 247771.5 84623.5 0 0 0 0 0 0 0 0 194593.8 0 0 241741.4 184424.6 283879.2 350682.6 95434 0 399432.6 190124.8 197867.9 239685.2 188143.4 529626.6 0 0 0 381038.5 0 0 250448.6 296312.8 0 266798.7 0 0 0 0 126355.4 0 96429.1 71739.1 139228.3 52260.7 0 0 0 0 63982.9 202201.2 0 0 0 0 0 0 0 325422.8 249726 0 117226.3 295320.2 228225.3 364112.1 150685.6 272106.9 325507.6 0 251051.8 0 0 0 42014.2 0 0 66718.7 0 0 32994 0 335683.2 0 0 268004.7 121013.5 0 0 181491.7 0 0 0 0 0 0 109493.2 0 95804.6 108854.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173825.4 192944.4 171206.1 0 0 0 266463.8 62337.1 169989.8 85847.6 0 0 60887.1 251810.1 0 0 0 0 332811.3 0 0 314813.5 148833.6 0 0 0 0 0 76745.4 61573.6 169978.6 0 124133.9 0 0 224465.7 612720.5 0 0 0 0 0 0 132881.3 0 273860.2 0 0 322486.8 409212.6 0 268522.6 239377 0 330844.9 353279.4 346239.9 353411.2 103289.8 0 194370.2 200047.9 255721.7 0 0 0 0 0 0 217200.3 0 361797.7 0 0 0 0 0 0 0 0 0 0 88696 0 0 0 0 0 487.2142_232.3 C07862;C12220;C13182;C15067;C17232 Tridihexethyl iodide;Myxochelin A;Benexate hydrochloride;4-Chloro-alpha-4-2-(diethylamino)ethoxyphenyl-alpha-phenylbenzeneethanol;2-Oxo-10-methylthiodecanoic acid;10-Methylthio-2-decanoic acid M+ACN+H;M+2ACN+H;M+ACN+H;M+ACN+Na;2M+Na Multiple NA;NA;NA;NA;NA 487.2142 232.3 4;4;4;4;4 487.2165_83.2 1286888.8 0 0 0 0 0 0 0 0 0 0 0 500715.8 1110670.8 0 317691.9 408314.5 1524896.1 0 1161944.6 0 0 0 236278.6 0 0 0 0 0 201457.7 390382.8 676208.4 0 0 0 0 0 0 1562409.4 563244 619527.9 354382.3 654268.2 639367.2 703858.8 2652435.9 367130.7 895390.7 0 0 0 0 0 0 0 0 0 0 1325850.7 0 0 0 877890.3 0 0 1422454.7 0 517283 980917.1 0 0 0 417106.6 0 0 0 0 885346.3 0 0 0 0 0 660135.4 903719.8 0 566866.6 812878.5 2596958.1 161796.7 0 0 0 0 689199.6 0 0 0 0 0 0 0 0 0 0 0 0 1686518.8 270486.6 0 437718.4 2469078.9 1521039.1 784671.6 0 0 0 0 767033.5 467919.9 620358.3 73759.3 0 0 1401859.4 0 0 0 0 1852557 435277.6 791966.2 689351.8 540255.3 608662.1 480798.3 465414.4 0 192744 972674.4 502548.7 0 605027.7 616610.4 607676.4 0 0 0 0 0 0 0 0 0 0 0 376738.4 0 55582 1171365.2 0 772675.5 0 0 522730.1 0 466168.7 649204.6 897315.4 658207.2 0 489574.6 357028.1 0 0 0 0 630038.9 282642 0 0 1133512.1 535008 358139.6 277730.9 598595.3 0 808510.5 1614206.2 1051585.7 1577560.4 1887603.9 1295736.6 0 1247881.4 1749945 0 0 0 0 0 0 0 363160.7 1980430.5 1531697.2 0 2515606.8 0 567838.4 0 0 0 0 0 1998494.2 0 740150.7 986865.8 449208.3 640043.2 1480316.6 0 0 855683.5 0 0 393886.9 631684.1 1377030.5 1473506 418124 668708.9 605982.7 0 515555.1 341363.7 0 0 623284.1 450264 475996.3 325787 0 0 0 535907.1 487.2165_83.2 C07862;C12220;C15067;C17232 Tridihexethyl iodide;Myxochelin A;4-Chloro-alpha-4-2-(diethylamino)ethoxyphenyl-alpha-phenylbenzeneethanol;2-Oxo-10-methylthiodecanoic acid;10-Methylthio-2-decanoic acid M+ACN+H;M+2ACN+H;M+ACN+Na;2M+Na Multiple NA;NA;NA;NA 487.2165 83.2 4;4;4;4 487.2536_100.6 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 403121.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295549.4 0 2399897.2 0 0 836492.7 2145113.2 750805.3 0 0 366714.2 0 348071.8 283875.4 634737.7 568933.1 989069.2 327451 582569.4 0 1677726.2 261579.6 1488692.9 258316.5 0 310118.3 279207.9 688145.9 624642.4 630718.6 571233.7 0 537888.4 0 1167588.5 438583.2 3372802.3 0 0 300526.8 197239.8 0 0 3190014.1 0 1614102.9 0 3170564.8 300243.9 0 393456.5 0 0 0 787877.6 871363.1 0 0 0 543158.6 391937.3 477816.8 938973.7 0 538351.8 0 0 0 1096506.2 445683.6 656351.9 0 0 0 0 0 0 0 0 0 407469.7 534231.6 0 0 0 0 0 0 0 0 0 0 3972938.4 0 0 0 260289.9 0 0 0 0 581628.9 615615.9 3085013.7 1045719.2 0 0 0 0 1641705.3 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 261085.4 0 0 0 2394287.8 0 0 0 0 0 0 0 0 0 0 0 0 0 337167 466368.6 0 0 0 0 294826.7 0 0 0 0 0 707324.3 1173316.8 320260.5 356204.8 875687.1 0 134899.4 0 0 0 1422088.5 0 0 0 0 581591.1 0 0 0 3483346.9 0 1954884.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 487.2536_100.6 C07256;C09612;C12335;C16786;C18948;C19103 Nefazodone;Psychotrine;Militarinone C;AM-toxin I;Bufencarb;Ipazine M+NH4;M+Na;M+ACN+Na;M+ACN+H;M+2Na-H;2M+H Multiple InChIKey=VRBKIVRKKCLPHA-UHFFFAOYSA-N;NA;NA;NA;NA;NA 487.2536 100.6 4;4;4;4;4;4 487.3403_25.7 0 0 0 0 0 4133434 3080484.8 2707603.2 2927557.9 883388.7 647073.3 2174630.9 0 0 2002956.8 1259651.3 487023.8 0 565502.1 0 0 2689699.9 2863941.9 1022995.2 0 0 0 0 3934500.2 1720556.3 0 3450734.4 1554239.8 0 0 352813.9 0 0 0 0 707961.2 3584135.2 1471250.3 0 0 3514802 0 0 0 0 0 0 0 0 0 854489.1 0 0 1209210.2 2266466.1 0 631124.6 0 0 0 2705582 4240831.8 2747121.7 1001432.2 0 0 0 2521184.3 0 0 0 0 3246250.2 2045269.4 0 0 2190158.6 0 810763.5 1599441.5 3775290.3 1934107.2 0 0 0 0 0 0 0 745071.5 2879395.8 3536811.9 0 0 0 0 0 0 2732198.3 893300.6 0 0 0 0 3644036.5 0 245601.3 0 0 0 0 1648543.1 0 0 3499216.5 0 0 916023.4 0 3651395.6 0 0 0 0 2356222.9 0 0 0 0 0 0 0 0 2747135.4 1413177.8 3285845.4 956689 529440.4 0 2319138.1 0 0 0 0 0 0 0 2949173.1 0 1959848.3 0 0 2681694.1 1627819.8 0 1403712.2 2929295.1 0 0 0 0 2004384 0 0 0 0 1630232.9 1692852.2 0 0 64037.1 0 0 0 0 0 0 0 0 0 0 0 2076877.1 0 0 210995.6 0 4415242.4 0 0 0 0 0 0 0 0 0 2104985.5 3820317.4 1888841.2 0 3068636.5 0 1510227.6 0 1361996.1 1955555.9 3434596.9 6212540.4 1313812.2 0 2481582.8 0 0 1694597 1691873.5 766117.9 0 0 3745889.5 0 1952145.1 0 0 0 0 0 0 0 0 0 2587535 0 0 0 0 2353649.6 0 0 0 0 0 487.3403_25.7 C08972;C17461;C17764;C17842 Quillaic acid;Alisol C;Glabric acid;Acerinol M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA 487.3403 25.7 3;3;3;3 487.3574_24.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292661.8 0 0 0 0 0 0 594036.2 0 0 0 0 0 0 0 0 0 0 0 0 0 3443464.7 0 0 0 1222566.5 1334782.6 3691765.8 0 0 0 0 0 0 0 0 0 0 368898.8 0 0 0 0 0 0 0 0 0 0 0 0 1084414.5 330276.4 0 0 0 1366225.9 0 0 13676900.3 0 0 0 0 0 0 1090488.3 0 0 0 0 1768773.9 430586.1 1419794.2 0 1699344.3 834597.1 474417.6 0 0 0 0 0 0 0 0 0 0 0 0 235604.4 0 14104027.1 0 841413.4 0 0 0 0 0 0 2553292.8 0 2923388.6 2196230.7 0 0 0 2645685.4 0 0 8211891.2 1321864 378239.3 0 2001622.5 0 274292 0 633653.5 0 0 1067787.5 0 0 0 1425119.5 0 1046306.6 0 0 0 0 0 0 0 0 0 1403500.5 415.2 0 0 941337.2 1178685.5 0 0 0 0 1414138.5 0 738825.8 0 0 0 1442592.3 0 0 0 0 10885478 0 0 0 2045801.2 2222016.3 0 0 0 0 0 0 0 578360.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2749487.5 1822215.2 0 0 0 0 0 0 0 0 0 0 0 2003761.2 0 0 0 0 0 643454.7 0 4143424.4 0 0 252215.8 0 0 0 0 0 0 0 0 487.3574_24.9 - - - - - 487.3574 24.9 4 487.9607_63.8 0 0 0 0 0 0 0 0 0 2839121.7 0 0 2954435 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1898194.4 0 0 0 0 1871911 0 0 0 0 0 0 4313648.7 5127295 0 0 0 1071681.3 0 0 0 0 1247564.5 1938959.3 0 0 0 0 0 0 0 0 0 0 0 3828789.4 0 0 0 0 0 0 0 0 0 1803309 0 0 6888524.4 0 0 0 2871263.1 0 0 0 0 0 0 0 0 0 4108862.1 0 0 0 0 0 0 0 1242161 2910717.5 0 5970345.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4083726.2 0 301093.8 2992539 6373839.4 0 0 0 0 3299269.6 0 3255226.1 4085752.8 0 0 0 0 0 0 3326147.5 0 0 0 0 0 0 0 2017182.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6106502.5 0 1686616.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4131128.3 0 0 0 0 0 2444661.2 1861626.7 0 5490432.2 0 0 0 0 0 0 0 0 1281648 0 0 0 0 0 0 0 3571557.6 0 0 0 1921651.7 0 0 0 2217764.5 0 2716759.2 0 0 0 1080522.3 1595745.1 0 0 0 3163960.1 0 3274059.5 0 0 0 0 0 8575940.6 0 0 0 0 0 0 0 0 0 487.9607_63.8 C13742 Adenosine 5-O-(3-thiotriphophate);ATP-gamma-S;Adenosine 5-(gamma-thio)triphosphate M+H-2H2O Unique NA 487.9607 63.8 4 487.9717_66.8 2725068.1 1505694 8499890.1 4638923.5 2852652.4 3005228.4 2007970.3 4722514.8 4404575.5 4228563.9 9944489.6 3103016.7 3177951.3 2287522.2 2452434.2 1767996 4369324.2 2943984.9 3361811.6 4891616.6 4078297.8 2568832.5 2002314.4 2155503.7 2296172 2905525.4 4289453.6 2993466.1 3199760.5 1655831.4 2265019.7 2167573.1 13632526.6 4165350.9 2264890.8 3614424.6 3433837.7 9006106.2 4464977.5 2610852.9 3136833.6 5481492.2 2530356.5 4011627.9 3322518 3087130.2 0 0 2539066.1 1215409.3 2212840.2 6544395.6 4782665.1 992450.9 5548668 2440618 4731189.7 3602783.1 3181136.9 4173134.2 2568049.1 9729239.7 5437490.4 2357071.6 2673804.5 3638111.4 1489376.6 7721596.6 3405276 2334705.2 3302054.1 2383911.1 2682907.8 2895777.4 4533695.5 207823.1 7311614.9 4223358.4 817124.7 2695347.4 3844998.2 3760700.4 0 651582.6 3617378.3 2923455 2397249.7 3056925.7 2681154.6 2588907.7 2816819.6 2665742.5 600584.9 2373630.8 8934972.6 3506649.3 7834639.1 745503.8 4872169.7 1399265.1 1338805.9 4371721.3 7055155.8 4003638.6 1248712.7 1787567.6 3199484.5 0 1323484.8 6052927.6 9432392.9 2736980.2 4627173 1711993.5 3362005.6 2420167.2 4057633.1 2092584.7 8129316.9 4997253.8 1962335.8 3098950 2126637.7 10185963.2 5068386 2126173.9 0 1518463.7 3539468 4819914.4 2399980.4 2154526.7 0 2526763.9 3028939.1 3359304.4 5478231.5 0 3243952.4 1670872.7 1753835.4 1993291.4 3334346.5 1702972.9 0 3130373.2 4438753.2 1090714.6 3270169.6 1869444.1 3712858.5 883430.6 3367451.3 7545878.8 3649884 4185759.4 1955102.1 1978185.1 6017918.2 8989936.9 3844497.8 2780318.4 1657346.1 3040276.8 4080218.9 4188281.2 4987124.2 837876.4 1879455.4 1444156 3742630 2799253.9 3378129.3 1943440.2 558377.1 2188999.2 1816237.9 5741310.4 4961943.3 1670281.2 3162077.9 6492049 1620922.3 2398013.6 0 2740927 5616924.7 3238690.5 5267806.4 2171977 1845159.9 2628649.8 3054190.1 2691827.9 3083585.8 2857408.2 1576992.7 8798659.9 11760292.2 7879910.3 63519 2086226.1 3729604 772202.3 3356135.8 3374080.5 4508865 4198203.3 4940858.4 260117.3 795651.6 3245957.3 7877974.5 2522891.1 4436830.9 3053342.9 2344050.1 3664811.2 6939354.7 4888192.1 3265076.1 5942518.2 1667692.9 2781897.7 1564321.2 6875521.3 3240855 1946076.1 2589214.4 3979106.3 4022871.5 3836267.8 1609799.5 1952448.5 0 5292955 2193860.8 0 4714709.1 3616385.1 7403845.9 4017053.6 3149173.2 527276 6280982.8 948429.3 275010.4 487.9717_66.8 - - - - - 487.9717 66.8 4 488.3946_25.3 0 0 0 0 2757392.1 0 0 0 0 0 0 0 0 2975497.8 0 0 0 1365480.7 6865940.7 0 1311740.7 0 0 0 2525585.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2330986.8 0 0 0 0 0 0 0 0 6824292.8 7525265.5 0 0 2800999.5 2371967.3 0 0 19783830.6 3241357.7 1399517.3 17928840 517329.6 0 0 0 0 0 29261524.5 0 0 0 0 0 0 0 0 24261180.4 2892775.8 6842793.5 17038010 0 0 0 0 0 0 0 0 0 0 0 0 0 51022583.8 0 7386366.4 0 0 0 0 0 50653839.7 829095.6 0 0 0 0 0 0 0 0 13871336.6 0 701421 0 31417569.8 0 0 0 0 1761735.4 12309979.4 0 0 0 0 0 71867 0 0 0 8276008.6 10769321.4 384525.7 0 0 0 0 5551976.7 0 0 0 0 0 0 0 0 0 0 0 25255.9 0 4526456 0 0 0 0 0 0 0 2335119.8 0 0 0 640924.9 0 0 4809417.5 0 0 0 0 0 3855522.7 0 0 572682.1 0 0 0 0 0 0 0 0 0 0 0 5005152.6 0 0 0 1490384.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 681162.1 0 0 0 0 772852.3 0 0 0 0 0 0 0 0 0 0 0 0 2701517 0 0 0 697408.7 0 0 0 0 0 0 0 0 0 0 0 488.3946_25.3 C13044;C20355 Tricaprilin;Trioctanoylglycerol;Glyceryl tri(2-ethylhexanoate) M+NH4;M+NH4 Multiple InChIKey=VLPFTAMPNXLGLX-UHFFFAOYSA-N;NA 488.3946 25.3 4;4 488.5495_53.1 0 4484184.2 0 12232601.3 0 0 439988.9 0 0 0 0 7666539.9 0 0 7804463.6 0 267453 37174706.3 701408.3 0 8168559 218444.7 17870983.9 387798.8 0 9136364.6 7533629.7 6905686.3 1170030.8 880432.4 4598044 900037 0 0 0 0 0 2020267.5 0 0 30921.3 0 0 8895777.4 0 13452114.4 857801.4 3705678 14550547.1 17825530.4 32349230.4 33612023.5 20807883.7 20679009.2 0 3746582.9 663968.1 0 0 1008362.9 1191550.4 0 2033877.9 581043.8 0 0 0 1412240.9 0 1533687.8 0 0 8905297.1 0 22956276.4 20403248.7 0 0 0 1368808.6 0 0 0 0 0 0 624637.2 577471.2 1460235.3 26813773.1 1062968.5 0 4435028 578430.8 804061.2 0 530043.3 17514957.5 13287202.2 25969173.4 21597371.3 18133406.7 13539829.5 2113539.2 2535214.5 1908038.9 0 1900286.4 0 3677211.6 0 10245773.5 5043839.5 3487793.3 3953185.7 1788700.4 12659245.7 0 8454522.5 1131862.1 0 0 0 17749125.1 2168458.2 5015381.3 0 4480822.3 4773056.3 11950104.8 0 1899210.9 2809051.7 0 5553920.3 1782243.2 0 0 7153013.9 0 2527588.5 1641568 0 1108729.3 0 0 32152582.2 32795465.4 46661188.7 24884499.5 29114423.3 2493240.2 0 3906238.8 5407703.4 1714681.8 0 4629544.3 16118256.7 2738447.4 3254742.5 0 1878643 4991996.5 3659643.8 0 7720907.5 1697469.2 6830938.6 4083536.1 2923715.8 1926606.9 0 29061451.4 5643534 1655985.4 2565813.3 3740905.2 0 5223309 2688207.5 0 2154323.6 3019980 4894276.4 2063388.2 0 1712681.6 0 2982514.5 2327927.3 3254407.7 2428237.9 5445195.1 0 0 39057037.1 38177863.5 27006477.3 37176216.4 23487773.8 18383360.5 264417.6 0 8678488 5378594.1 2085262.4 2808327.6 2138507.9 5622435.6 2358558.4 0 2561151.7 0 2142112.8 0 2523440.9 0 8593798.7 2351520.5 2302378.1 0 19384018.8 26704376.3 1051185.6 610474 1356700.7 9835488.4 237991.4 1210377 847242.7 5709428.1 470913.3 1957154 0 1653499.6 7248996.7 4034836.1 1043648.3 0 0 16148823.4 230561.4 21558453.3 19472391.6 36101285.7 0 488.5495_53.1 - - - - - 488.5495 53.1 4 488.6538_56 140264569.9 85683665.6 106311434.4 108794348.3 144983434.8 163012463.4 168719139.9 154744451.1 165656072.7 152995942.5 179744986.8 154932429.3 158511207.3 157295796.7 162520250.8 156995549.8 151410956.5 158861438.3 167580127.7 156068495.5 159695203.4 160546288.8 156279374.3 179064858.8 166532431.6 112715829.8 112668795.9 140977786 173500519.8 180104863.6 158919404.7 161216039.4 165276331.9 150692603.1 193532556.3 159804386.4 164160193.3 168140165.7 159025430.1 157540671.9 178874744.2 160048082.5 164543391.2 149747956.8 151061195.8 176833355.7 156841812.9 143572800 106484765.9 107073001 90431200.5 99012733.7 130617840.5 130359634.3 157068512.8 164878538.5 150911774.8 153933050.7 173023331.6 161059244.3 172172475.6 185116670.5 169540810.4 154651448.5 172061972.5 194762306.9 161996240.7 153828231.7 177792249.2 180205360.9 162685008 151075070.7 149342832.2 168260257.3 123002153.4 125548182.8 161686994.2 173343347.9 158285550.5 171139005.8 162517138.1 181843330.2 217197412.1 152152034.3 159054134.5 145920652.2 150710099.1 157509682.5 157487469.1 137020429.5 175688223.9 148799094.4 125565479.3 167442979.9 152934962 151702994.9 149413336.2 103984614.9 102453449.4 95961871.1 96539574.4 112049365.8 110265072.5 168131013.5 161936934.9 155768310.6 165988915.4 149269219.4 161312009.2 178842118.6 175266109.6 162231987.9 167706557.7 156647153.2 173249724.5 144376786.6 164775253.2 147708263.2 151310000.4 149815878.2 145065805.3 173167100.6 154032267.9 109279846.8 163623384.2 147310112.7 263356690.6 147914500.5 147251639.6 149162673.9 149304268.8 148605227.1 173420439.5 161164481.9 145707128.3 158753148.1 154008153.2 0 151655967.8 152338535.2 155850023.6 154433223.4 148933420.3 143920509.1 167770521.3 193457672.8 150761156 150136707.8 129733802.5 91828803.5 139772584.9 67706194.7 143406781.1 147657222.2 156260381 163852801.4 146015296.1 143975073.2 127801642.8 169347055.8 155867304 151139086.5 154599897.2 158067287.1 180067101.3 207567467.3 155959045 157131795.2 171596645 163234054.5 159004764.5 169079545.6 165856221.3 136910327.2 84823354 164603240.7 166836779 173492372.3 161392034.1 172672996.8 171963322.4 157269448.8 147578316.2 161429562.9 147094273.8 153708684.5 165434949.8 146562919.7 162401841.8 152907325.6 146252783.2 152576077 142200937.7 151982765.8 160919984.9 161335447.2 162684647.6 154588132.2 96737911.1 99929984 109690340.1 107020101 163752917.3 179519416.5 169663751.4 169953481.8 176859714 177831707 164927238.3 162953935.5 171516629 175864873.4 162385448.5 173330783 165383004.7 174847178 163105221 168993116.6 149883832.7 166568007 162019101.9 171269975.3 117558142.9 115131885.7 164547029.3 161471023.5 174848151.4 162197585.7 148743563.8 160759537.1 158170544.9 128388228.9 151060328.9 147876983.1 0 147611070.4 147068444.4 162573142.8 162096103.7 156292313.6 158544527.7 160329229 147776789.3 105491261.5 100938039.8 88864213.7 152788624 488.6538_56 C05273;C06736;C06737 trans-Tetradec-2-enoyl-CoA;(2E)-Tetradecenoyl-CoA;(E)-11-Tetradecenoyl-CoA;(11E)-Tetradecenoyl-CoA;(Z)-11-Tetradecenoyl-CoA;(11Z)-Tetradecenoyl-CoA M+2H;M+2H;M+2H Multiple InChIKey=MBCVYCOKMMMWLX-IKUURZALSA-N;NA;NA 488.6538 56 4;4;4 488.8725_64.7 43152518.4 43208495.1 52011467.8 51682730.3 55331874.3 60964324.2 60981730.7 51650926.4 58039673 60416632.1 67824439.4 63354842.9 57065490.6 63154083.5 64696514.1 63027608.1 57157195.4 62350967.5 64083147.4 56731658.1 59008745.1 59412353.9 57738535.8 66663988.8 63565832.6 51396138.3 51212687 61142355.4 60096508.1 66314751.2 58803962.1 58182274.7 67284297.5 55763858.6 67169954 63073194.8 59844740.2 61296478.3 55076987.3 59109150 65973540 64499288.5 61145378.1 55126157.4 66534627.8 58395070.2 54774912.5 52023285.2 53335867.9 54423774.9 39543004.9 45015054.5 49237099.1 51548508 62061091.7 63990514.5 60634309.1 61906619 65536275.5 55966796.4 59558409.7 64219519.6 64098879.8 59867852 62669975.5 68310188.2 55160180.5 64250239.4 68355698.1 67191763.7 64775940.5 61789324.2 54890654 58716405.8 51681650 49865303.7 66425661.2 61717194.2 53069404.2 62159250.8 54655872.1 64886810.1 66291185.3 58832712 59012639.4 49578115.8 60717917.5 59994472.6 53676679.3 62885783.4 60124469.5 56577139.7 52317350.8 62402181.3 59006805.4 53101696.5 61254284.6 51601111.5 47529553.8 40797757.2 43952837.4 52074484.3 50342480.2 63336341.4 57713559.8 59892482.7 65539033.9 57505089.2 62323345.3 63701882.9 62520346 60139205.8 62728710.1 57017933.9 61810021.5 56256345.3 64764983.9 58152161.2 57270670.6 58763449.4 55077621.2 66737065 56731211.2 52980555.5 64931858.2 57609158.8 49294399 57192286.1 59688793 56642516.8 60908105.9 60930653.6 62315602.2 63087031.6 62320485.9 66931445.3 59277050.1 30219390.8 60434645 58722204.8 61405221.6 60414578.2 56451829.3 58762333.9 59305727.9 64783092.5 56428699.4 56153340.7 42385206.7 41073021.3 56465198.9 46430625.2 54159420 64814228.8 56637500.2 65523694.7 55483113.9 59107279 55405815.6 61561666.5 60569018.5 58858985.5 62029751.3 62876823.3 66851820.1 68969143.8 56292603.3 56192621.7 64435454.3 57354275.1 62001183.6 65199496 65871260.7 56198693.5 49667317.8 64101819.8 57815022.9 58236854.5 61334968.9 64921076.1 61992054.5 63475060.9 59859969.1 59990090.4 54050022.6 52351102.5 65014644.7 59747567.4 64227030.8 59760618.8 56761765.4 55875329.3 57041781.3 52458286.6 62487325.1 60542103.2 58183582.9 40765399 40842850.5 43198165.6 52650078.5 49848763.9 63804028.3 62653031.1 68245086.7 61950751.7 60906542.1 62334378.1 61919526.1 64585028.6 58984624.9 64193848.9 61184244.8 57422723.1 63536260.7 63170490.1 59051004 64838813.8 60431834.7 57955888.9 61635801.8 58047961.2 52363666.9 53769550.8 60933939.8 58039779.6 60414944.7 58382276.2 60471340.9 60685428.6 57982691.7 55588885.7 63126165.1 59166742.8 31320551.8 60785865.1 58273292.6 59963403.1 63313038.3 57999422.7 61812822.4 55892731.6 58161996.9 53029676 54628845.2 42403837.8 52234999.5 488.8725_64.7 - - - - - 488.8725 64.7 4 488.9658_68.6 0 0 244841.2 0 2020909.6 0 0 0 2253593.1 1269260.1 0 572732.1 1583926.8 3394056.6 0 0 335757.7 849792.5 655066.6 1483782.4 2037044.4 800193 564235.8 0 1520855.6 512909.6 0 0 1556751.2 0 822380.2 0 0 1823985.1 521563.9 627839.2 1698244 1199164.6 1419171.2 908089.1 1589769.3 666421.5 0 2095645.3 2111464.5 423601.2 1065468.2 2047351.7 868688.8 495251.7 1194168.3 1496754.8 2920288.4 833265.5 795286 0 1445521.7 1133153.6 3080904.5 0 1212851.4 0 121324.2 668057.2 102141.6 411237.5 810701.9 2012911.5 427584.4 1026336.2 0 946694.2 1590965 612738.8 1573401.3 272431.3 1587330.8 0 1305615.8 3032637.3 1205374.3 1429064 1917705.8 345608.2 977774.9 868036.1 1058774.1 2886976.2 516860.4 2029276.8 1635651 1397395.6 563840 1498126 537286.1 1805836 1114918.2 1019665.6 1167209.8 0 2784351.9 0 1210392 3493482.9 1880833.9 1077431.4 596805.1 2447295.1 1986243.4 1005542.4 1605008.3 832925.5 1060823 1240422.9 674824.5 1772305.6 1222754.2 1035511.4 1249215.1 1065819.5 1147915.1 1861802.8 409527.8 959925.1 1471852.7 1264085.3 1134336.1 1740779 414540.5 884996.3 726826 2818325.4 356934.3 868828.5 840205.7 2050778 405649.6 0 1628529 2316118.9 769470.6 894201.5 720364.3 696900.2 786706.4 1239031.1 344567 0 3349263.4 0 3731918.7 0 1178632 2099950 1082517.4 1121904.2 423068.4 539465.1 1046052.3 1395165.6 2408193.3 2699680.4 370720.6 926327.8 995319.1 1283250.6 1316000.3 292634.7 581459.2 1444804.9 522773.4 1252565.1 1043533.7 709453.1 1142223.8 751647.1 448362.6 1420769.4 732251.2 1140496.3 0 3833274.5 522116.4 1221896.8 841176.7 2095200.2 2003614.4 1163822.9 1908540.6 1269877.6 1863344.6 0 1360983 0 1693212.7 1970043.4 1079076.2 1708740.8 0 0 955823.7 850108.7 888377.3 0 1356644.2 1252855 788904.5 653238.8 1920430.9 711306.7 2349870.7 1288259.3 1598642.8 1147096 312619.2 1394837.1 248512.6 2463802.5 1201342.7 1318114.8 864697.1 929427 3118314.7 1078931.1 1218969 0 557423.3 539278.7 0 1103790.9 870727.3 1710506.8 1752819 768807.6 0 2879316.8 1298098.9 514541.9 1413029.4 343551 2319751.4 769834.6 3118403.4 1168193.5 694738 1139375.7 2820643.3 488.9658_68.6 C00700;C16616 XTP;Xanthosine 5-triphosphate;6-Mercaptopurine ribonucleoside 5-diphosphate;6-Thioinosine-5-diphosphate M+H-2H2O;M+2Na-H Multiple InChIKey=CAEFEWVYEZABLA-UUOKFMHZSA-N;InChIKey=MHJZYMCYLFGDRD-KQYNXXCUSA-N 488.9658 68.6 4;4 488.9988_144.1 0 54823968 31408730.7 32870412.1 0 0 0 0 0 0 7445872.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21497451.4 31072489.2 7816751.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10569041.9 11915622.2 39836900.1 60973500.8 57411142.4 65224148 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72282625.6 40201731.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29139502.1 21789653.9 48078762.3 43152377.1 21030270.7 26061056.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27354025.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79972096.6 53542747.7 66852320.3 23418733.6 33157042.3 4673204.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98104772.7 5406532.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 59206404.9 19914447.5 27476522.7 45230959.9 24826126.1 24304602.8 5831518.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 85416251.5 47497484.2 7171307.3 4323515.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20952843 8766758.9 9728797.8 4515078 488.9988_144.1 - - - - - 488.9988 144.1 4 488.9988_298.2 0 9952975.6 10403356.6 12076909.2 2922342.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8885890.6 11822049 2496205.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6027213.8 6644741.8 8942496.1 7078935.8 9268438.3 7594804.2 4214924.4 267739.1 0 0 0 862646.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9559703.8 6328241.1 4095046.6 725945.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7810088.9 7112582.5 5448755.1 5109849.7 6768076.9 5162791.4 1103529.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7359127.7 457090.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7204929.4 5634640.7 5951742.9 4282934.9 3689040.3 1723728.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10312722 2023229.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5876964.9 2963788 7203246.7 5082954.3 5027986 6864889.5 3399252.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13821976.9 6177016.7 3058385.1 1575892.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4576095.8 5762468.8 4330547.7 1390730 488.9988_298.2 - - - - - 488.9988 298.2 4 489.0427_103.7 0 0 0 0 0 632478.9 463013.7 267756.9 395713.5 603529.6 0 456283.8 630958 552921.5 462574.9 463669.5 601994.2 675579.7 0 497435.1 441406.6 588122.5 532196.2 0 595772 0 0 604562.9 2650949.3 622150.4 498828.8 746203.9 0 523584.5 368179.4 445728.2 407669.3 415377 392040.5 386290.6 550313.1 233377.8 475356.8 885075.5 3561877.8 533478.8 837790.1 1120173.9 0 0 0 0 0 0 0 1030183.4 687811.2 653826.6 1942413.7 805537.4 925179.8 615885 1086255.8 364753.1 675207.2 897499.4 805851.9 602974.2 955790.2 693389.6 537600.5 632222.4 564354.2 598610.1 0 0 0 336384.4 536603.5 564514.9 715424.2 695388.4 744055 465679.7 974214 196547.5 420794.1 624081.3 968433.5 502808.2 769552.1 455383.6 482555.9 672489.2 546201.6 246706.6 441725.2 0 0 0 0 0 0 0 536545.5 386028.6 497473.6 454027.1 610697.9 502313.7 738432 391735.1 0 504989.2 1151566.9 384401.1 0 2938652.5 256162.3 419023.3 357253.7 0 430499.4 0 0 412066 774182.5 433165.9 0 251231.6 300304.3 1473402.7 367558.2 2676321.5 503675.4 0 0 0 1428168 559261.2 429486.4 1604934.1 339245.2 346175.7 391574.4 350606.8 0 0 0 0 0 0 512975.8 349721 786626.3 392283 703246.7 0 0 684093.8 2346708.6 546552.4 659834.4 447317.7 443066.7 381278.3 417863.3 0 0 622492.2 436859.1 327803.7 472731.3 0 0 489726.1 0 282946.7 0 593252 344490.6 323341.9 447536.6 458121.9 471121.3 1210366.5 0 2725384.9 496279.7 577987.3 2741632.7 0 0 0 308044.9 458821.7 0 0 0 0 0 0 0 602264 0 0 618851.8 0 0 584126.4 0 505391.6 750837.7 521878.2 0 940643.6 0 401056.8 3502068.8 394969.8 0 0 0 0 0 0 434572.2 501832.7 922084.8 466471.3 0 0 970686.9 443326.4 0 1773083.6 448958.8 1364046.6 0 651235.6 479779.7 508044.1 0 0 0 0 0 489.0427_103.7 C18430 Flufenoxuron M+H Unique NA 489.0427 103.7 3 489.1918_77.7 1308520.7 1658800 1656024.4 1680915.9 0 0 0 0 0 101860708.7 0 2435688.4 0 0 0 0 0 1743533.9 0 0 0 0 2184446.6 0 0 1815058.6 1738541.7 0 2026549.2 1778506.3 0 0 0 0 0 0 0 1409427 0 0 0 0 0 0 0 0 0 0 1539840.7 1548093.6 1844665.3 3811087.6 4113653.5 8708099.3 0 0 0 0 0 4853887.7 0 0 2735021.6 0 0 0 0 0 0 0 0 0 0 0 4072068.8 4972690.7 11291188 0 4416425.1 5708147.3 0 2602407.6 0 199127.5 0 2612782.9 2058054.6 0 0 209948.5 0 2258065.5 0 0 3755283.2 0 0 2020010.3 2026942.2 2873089.3 2553261.1 2200669.4 2201045.4 0 2280570.2 540905.2 0 31635661.3 0 0 0 0 0 0 0 1172770.3 0 0 0 0 0 1477055.9 0 2141846 0 1913244.8 0 0 0 0 2780212.1 0 0 0 324664 0 0 0 0 0 1989268.2 0 2568715.8 0 2406902.2 0 2772179.3 1036444.2 0 4411878.3 16426742.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1692000.1 1079282.1 0 0 1071251.4 0 3339648.2 0 11969798 0 0 0 0 0 0 2781065.3 0 0 0 0 0 0 0 1500741.9 1223327.8 1541766 49166644.3 500802.7 440426 0 769663.9 0 0 0 0 0 1750152.6 2293537.8 0 0 0 0 0 0 0 383005.6 0 0 0 1007237.5 1194048.2 0 0 0 0 0 0 1309205 0 0 0 0 0 0 0 0 0 0 0 0 1086077.4 74273.4 237775.2 0 489.1918_77.7 C02079;C06406;C08589;C09829 Staurosporine;STS;Precorrin 3B;Crocin;Piperaduncin B M+Na;M+2ACN+2H;M+2H;M+H-H2O Multiple NA;NA;InChIKey=SEBIKDIMAPSUBY-RTJKDTQDSA-N;NA 489.1918 77.7 4;4;4;4 489.356_26.4 1286276.2 0 0 0 2575270.1 7725459.3 4875519.8 5662325.2 7608609.2 5923930.9 5390674.1 6040999.9 2025126.2 1368328.6 5230361 4424136.1 2754843.7 3678624.2 4016365.9 4407465.9 6471191.1 7580986 5066201.8 2227430.1 4721752.1 0 0 3575768.3 7386765.6 4262325.7 3655945.7 5129737 7868839.8 3354099.7 1852873.8 5084159.9 4377162.9 4140515.8 4403521.8 2953766.6 2788465.6 6688947.5 6358462.9 2801790.1 4778811.2 8376646 4563362.8 3480308 0 0 0 5997953.8 0 0 4732426 3198839.3 4040677.7 3148572 3586801 4560907.4 2699400.4 6225441.3 3745452.9 3357819.9 2650811 7797137.1 9937754.1 4995174.8 5247802.6 2932975.1 5063674.9 3872575.8 5029702.9 3730176.9 0 0 3163456.8 6454888.4 5650271.1 4935697.4 4061528.9 4548916.1 2783936.9 4802218.7 5907088 9080744.7 5900734.6 1670830.9 4953928.2 1762863 3718043.3 3897412.5 4049830.6 3241055.1 5989299.1 5762298.3 8265608.4 1527335.8 0 0 0 0 0 6152488.5 0 4045678.8 3878799.5 3459850.6 4857254.1 6051942.9 2828309.8 4292263.6 4015954.5 3083924.9 6309664 1982496.3 7734315.9 4854823.6 3268558.2 9904173.4 3357535.3 5592237.4 3959149.7 0 8536692.3 4415692.1 3612470.2 3061627.5 4084055.3 3864020.9 2382561.5 6390741.3 4141136.9 5101442.6 0 4338327.9 3217395.6 0 8791483.7 3179219.9 5975816.2 3834311.5 2749778 1926094.8 6236457.9 4393850.8 0 0 0 0 0 0 9692925.9 2263057.5 6133573 3649164.2 3011820.6 5567610.4 4751397.8 3383249.1 3820401.6 5527667.4 4038440.8 5292138.6 1822519.2 5270453.2 8074423.8 3556263 5906921.1 2184219.7 4485637.7 4747966 4514411.4 0 0 2788138.3 5360399.3 3621190.7 2476760.9 4479264.6 6798386.6 3864621.1 4022246.9 4154377.7 3953489.1 2558698.4 4161435.2 4828163.2 2913024 4164830.1 4219835.9 2249567.4 11450525.9 5098672.4 5584472 3457729.3 0 0 0 0 0 0 4012779.1 8602302.6 5252282.9 4348440.1 5504261.5 3473030.8 5186977 3013566.8 5032734.9 5674659.7 5543390.2 3552822.7 4755400.8 2804057.1 9552306.7 2853849 2984628.5 6503649.4 7862806.2 4667791.5 0 0 9582990.6 4507868.5 0 3234661.9 2909477 2570628 2957266.6 4728453.6 3835183.7 2828625.6 0 2907386.2 4400729.7 4840256.9 4090340.9 3599179.4 3897202.4 6592816.9 4241611.8 0 0 0 2244323.6 489.356_26.4 C08617;C17538;C17841;C17890 Asiatic acid;Cimigenol;Dahurinol;Euscaphic acid M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA 489.356 26.4 3;3;3;3 489.875_64.9 2266098.9 2142611.1 4910941 5365560.3 4507871.7 3838346.1 3342380.5 3981583.8 3913465.4 4827087.9 4315905.7 6160365.3 5025581.4 3864985.2 4278528.5 4032714.4 4295511.3 2841387.5 5395852.9 4379238 3898250 4156650.9 3612786.4 4281877.3 5201343.8 4414794.3 3445805.1 4378900.5 4023820.5 3691440.1 5220665.6 4559074.1 5257919.5 3946030.6 6126811 6579983.9 5051776 4708360.5 3389621.1 4758596.4 4822260.8 4438246 4712171.7 6828177.7 3180529.5 3686995 3849639.5 3330359.8 3479554.9 3459640.8 468495.2 1882070.5 3517204.1 3133262.1 4767974.7 4145158.5 4412663.5 3864525.2 4423387.1 3826257.3 4415417.4 3991478.8 4516505.3 4526152.5 3304483.8 4327853.9 3713947.5 4025787.3 5113865 4204021.9 3922492.5 3833030.8 5415668.2 5229382.7 2706907.7 3973641.3 3210595 3792314.5 9710508.3 3871138.6 3565531.2 5124270.2 2600957.9 3983488.6 4482210 4191202.8 4347403.7 4160790.2 3509251.4 4475518.1 4384110.1 3937515.7 4418277.9 4145477.5 4178022 4818235.1 3935205 3349187.4 6256616.4 6512818.7 6061338.6 5087454.5 987414.4 5682498.5 3406298.4 4684135.4 3972499.7 4590090.6 4107446.2 4932757 3465461.5 4680188.7 4374180.1 3655155.3 3955416.2 4401064.1 6715774.7 5789280.8 4631530.6 3862136.6 5322692.6 4226972.3 3999358.1 4155136.2 5008899.8 3309569.5 3996920.1 3783321.9 4467557.7 4228412.8 3592997.6 3991700.1 4211234.5 5152703.6 4348346.3 5620994.8 4069745.2 0 3602136.1 3682904.1 2467513.3 4437130.2 4026926.4 2716039 4388270.2 4240048.9 3989114 3447465.2 0 890606.8 4493497 3163823.5 4517999 4267607.7 5146491.6 4766396.9 3447702.9 5048399.2 4117253.6 4363617.9 3449649.1 4319091.5 3602382.4 5580782.2 4677169.9 5430651.3 4762730.3 3782464.6 4891317 4797814 3799334.6 4574986.6 4729262.6 2289615 2233866.4 5080431.7 4890499.5 4572797 4965873.8 3734780.4 5593695.8 2544825.3 5002803.3 5189363.1 5166972 4388731.6 4786167.8 3962880.4 3845045 4210535.6 4157489.7 2425135.5 5772719.1 4539609.3 2754778.8 4955057.5 4012673.3 5133619.7 1087349.8 1306821.3 2668876.6 2870521.3 4901053.8 3561825 4462491.7 5187081.6 5709140.6 4186340.1 4470574.1 4744409.2 3333012.4 3990312.1 3956216.3 3920934.6 4425142.1 4983460 4348557.8 4827181.7 4208335.6 5127552 3376124.1 3746304.2 3893350 9414669.1 3820662.7 6461352 4561768.7 4333887 3963697.8 4199029.8 4111463.9 3649600.9 4191060.9 5014270.4 0 5152977.4 3934927.6 3325491.6 4479872.4 3307224.9 4192345.5 4200050.9 4310145.3 3262206 3913415.7 4091809.8 3370949.1 489.875_64.9 C18767 236-TBA;236-Trichlorobenzoic acid 2M+ACN+H Unique NA 489.875 64.9 4 489.9432_64.2 7111210.7 4985345 0 0 5256102.9 1082420.1 1438657.8 9437898.7 3955032.6 2744927.5 0 6884459.5 12547026.2 2331743 0 0 0 3670203.1 4334836.3 3296170.8 0 0 33935.3 96832.5 5062242.2 0 7115718.4 0 0 0 1096775.8 0 0 2448648.1 0 0 0 0 0 2020926.7 0 0 0 3947571.1 0 1225636.2 0 0 0 3110405.8 6828020.9 2485178.9 0 0 0 3153448.2 16120784 7665729.7 0 0 3590001.6 2939057.8 0 0 3492981.6 2252865.8 0 0 0 1484364.5 1888462.7 0 8438106.3 0 0 539671.8 5788038.2 8810904.2 0 3640068.2 2893216.4 0 0 0 0 0 0 0 2004719.8 0 0 0 1533890.5 2649829.9 0 0 3902070.9 0 0 11807829.1 0 4036785.4 1624042.6 0 11598792.5 2204384.8 0 0 735492.6 2311640.7 0 0 2078633.4 3026439.9 4466936.6 1596319.2 0 510058.4 0 0 4024991.1 0 0 2278911.3 10371719.2 0 0 1778700.1 0 1417888.5 6274450.3 0 0 0 0 0 0 0 2553382.3 0 1902692.7 0 0 3675374.9 4377316.5 0 11492940.7 13286281.5 0 1303799.9 285455.3 10064421.8 5583705.6 0 0 0 0 12473252 0 2139383.2 1915502.8 410898.6 0 0 0 93359.4 0 233808.7 6563817.6 1154020.8 1490400.2 0 0 4894348 4602897.1 5127157.2 6195923 0 1604129.4 0 5449159.3 0 0 4547590.7 3834369.8 3647724.6 0 0 0 0 0 956936.4 0 0 0 0 10804842.6 0 0 0 0 6356562.2 12913088.8 3382227.2 0 0 0 0 0 0 0 476966.5 0 1912809.6 0 0 0 0 0 0 0 0 1846591.9 0 7475559.1 3338009.3 3675155.3 0 0 0 3956048.8 8211360.2 392900 0 0 1236653.8 0 13085552.5 390537.5 2371407.6 2025565.4 0 0 6594668.8 0 5280494.7 0 489.9432_64.2 - - - - - 489.9432 64.2 4 490.2906_42.4 13866695.3 4549728.9 7039935.8 7253033.5 15182183.4 12215523 13481284.9 22830969.9 9550711.5 5433350.7 18731373.3 19806215.6 14587510.7 20967837.3 18070751.1 12238703.5 15176610.4 21485347.4 8034380.4 20431474.8 5839456.6 9361488.2 13203503.5 18299179.2 26403907.4 6932522.7 6445089.4 4696955.4 17041080.2 17953049 16726564.6 24419283.6 9900860.3 6150670.8 14817797.1 11380890.4 26739929.3 29892248.9 20255265.4 17600520.9 8689627.7 17033525.7 15631055.2 18354392.3 9860042.3 16598628.9 15836901.8 19187516.2 7085964.7 7864548 8035897 8063171.4 9710152.8 8917349.6 17018932.4 33751033.4 10774646.6 7928728.8 17501442.4 18204508.7 20754349.1 24106711.5 30755507.9 22835762.5 26063046.2 13543288.5 13022079.3 14506726 11447664.3 11245800.4 21507389.3 16798395.6 8409861.8 5174040.4 10995557.2 11145253 16243254.6 10385753.4 12011637.5 10284961.4 7603507.3 13071932.3 13553438.9 15486531.7 10169319.9 13048317 10254855.1 19763374.6 14543323.9 11109491.1 25746316.4 7081315.3 20257645.8 3679692.6 13068463 10586896.2 18458753.2 7797677 8341658.6 9255876.8 5949834.8 7538758.1 8057359.9 13555444.8 7696621.4 8898139.6 24585934.5 12188957.2 12297264.9 14480228.1 19298319.8 17654580.1 15313740.3 4894637.3 8997811.5 14333021.3 14773893.8 18199962.9 16968404.6 10705736.1 13591459.1 22184315.6 12790189.6 9630625.4 7692893.6 29187027.5 8253101.2 10870140 10601768.7 17479026.1 21610863.4 10768281.2 17683069.8 21547269.2 20275198 7714785 26892727.7 0 9656752.3 13261969.4 18175714.3 6876077.4 17135540.2 18185343.7 22555531 32462808.3 8192329 9829965.2 6419580.1 5496388.4 8105606.7 5671772.3 16256670.3 10008207.2 6895521.4 13067414.5 14525533.4 17487965.7 14232654.5 18375614.1 9967202 16647975.3 15628350.2 14737900.8 19271246.2 7716359.8 9783203.5 23026105.7 10661941.7 12229491.6 11773813.6 6522973.1 13371025.1 7733136.1 5605338.6 4748452 18992903 27448422.5 13335721.5 25659531.6 15709257.9 22823803.1 23842520.8 6627213.2 19225280.9 27290534.5 22351312 8331772.5 9479276.1 12958399.1 18562391.2 21368758.9 24370498.1 15495846.6 15422820.7 23476787.3 6751174.5 8391876.6 6405820.5 4760406.1 7160831.8 6866855.5 10566854.7 13658704.5 13587265.6 15928032.2 12586246.4 11201491 15772957.7 9097077.8 20980581.3 15773621.8 15806971.1 24814994.7 23416739.1 10257241.1 13979909.7 6122242 14761796.5 18036221.7 7309023.7 16698363.8 12263114.3 9930172.5 14508751.9 14174956.1 8103053.6 27084730.8 28982840.4 9240255 5563973.4 6216764.9 17836673.7 31327009.8 0 11157084 12613435.6 17758587.9 10493931.1 24362210.8 24550731.1 16647023.6 14664699.7 12921574.4 7907599.8 6390282.5 19576308.3 490.2906_42.4 C08581;C14674;C17548;C18421 Azafrin;16alpha17alpha-Dihydroxyprogesterone acetophenide;Akeboside Ste;Propamocarb hydrochloride M+ACN+Na;M+ACN+H;M+2ACN+2H;2M+ACN+H Multiple NA;NA;NA;NA 490.2906 42.4 4;4;4;4 490.3469_26 0 0 3508489 2434475.1 426773 0 0 0 0 268124.4 0 0 0 152700.4 0 360607.1 0 516403.8 0 393017.2 0 197913.9 0 0 0 2161416.7 2242764.2 1022057.7 257783.5 0 0 0 0 1867544.9 698762.1 0 0 0 0 0 0 0 997150.9 0 0 0 1924973 0 1923533.3 2478108.2 0 0 3101107.5 2409403.4 567742.3 0 426711.3 0 0 0 0 0 0 559856.5 794066.9 267308.3 1066852.6 0 0 0 0 0 0 0 0 4079201.7 1476692 0 591717.5 0 1074579.5 0 309512.9 925189.9 908082.6 892039.6 633317.2 0 651597.9 745725.4 0 208141.5 0 664247.1 656775.5 1777600.8 0 3186777.5 2394091.8 0 0 3216525 3443762.5 1147229.5 898783.6 0 0 0 584631.8 1979692.5 0 811250.6 2270500.8 1233940 0 0 1082806.3 0 0 1596067.7 567421.1 0 1413615.2 0 1189109.3 0 0 1843461.7 439181.6 0 0 0 1714631.4 1119696.1 0 0 1374854.7 0 659053 1532007.7 1487873.7 2300286 1272735.9 0 1342516.5 0 0 0 0 0 0 1616488.7 527206.3 0 0 834386.2 1213111.8 1125974.2 526782.5 323227 1404694.4 1550816.2 550967.3 1047277 202497.5 1905828.9 2028742.5 0 279512.5 1942277.9 636945.7 727883.8 0 1888160.3 2516672.9 398182.6 0 0 974595.8 87542.2 0 0 0 0 0 1169206.5 1997722.4 2342420.8 1230370.4 2916826.8 2507831.6 0 0 0 0 0 0 0 0 0 0 0 823769.6 529526.2 904449 762300.5 599672.6 349620.9 929120.3 464535.9 0 825478.7 2630328.1 0 0 1527347.5 0 461406.4 1032290.4 0 989527.3 654140 0 5136237.4 654378 1480956.2 2078594.3 1455044.5 1473630.1 1344598.5 1242372 798250.1 2639223.6 1332781 0 808731.1 2531015 0 0 1087569.2 0 0 907856.1 4262476.8 1806051.4 0 2783828.2 490.3469_26 - - - - - 490.3469 26 4 490.389_140.4 1515535.5 1517833.7 0 0 2622699.1 1535338.5 1533252 1905389.5 1666491 1170251.9 1214891.1 1099739.2 1170551.1 1064246.1 1316846.8 1180545.3 1311627.9 940678.7 1088144.5 1141284.7 1185335.2 1157765.1 1047287.5 1003280.9 1281353.2 18252750.2 0 2233144 1578680.3 1670309.6 1271666.8 1305901.9 1238507.7 1810090 1090187.4 1051684.9 1122312.5 1050904.2 1123497.1 1124334.2 1165190 1229585.1 1373286.3 1418469 1257564.5 1237412.4 1009729.4 1282514.5 0 7571630.3 13159157.1 3311330.4 8182579.9 0 5525814 488842.4 761837.5 524049.7 177994.4 1776776.2 1228711.1 1363221.9 0 433764.6 232455.5 658440.8 280525.4 798811.1 500125.6 1496232.6 322012.7 903679.6 1411730.2 583352.2 7572934.5 0 12379424.8 1313631.7 293580.2 3607559 2175597.3 2527778.4 1476932.3 560625.6 971936.2 2290721.6 701384.9 883461.7 703315.7 1023841.6 328478.9 832963.6 766785.5 0 1071823.3 1132380.7 908504.2 7850109.4 0 8747257.1 2205628 11795998.4 9586370.8 1446828 2556235 1578605.2 1816542.3 2239451 433717.6 1842147.9 1852939.1 1040474.7 753645.7 302709.1 722152.1 847358.5 584423.9 1617263.1 876978.6 536397.9 731815.3 390293.4 370762.8 11423545.9 1340362.4 794901 694860.4 506554.5 1297985 955133.6 825372.1 914972.9 0 1490198.7 1001946.7 334114.3 1473532.1 302615.4 1114350.7 906670.2 871878.6 894696.3 833737.5 515476.2 767567.4 742374.2 8882502.5 11179347.5 5187446.5 4553965.4 6110004 0 596597.4 1821386.6 1686730.9 187227.4 967160.9 1159727.8 716910.1 159211 573619.8 429073.7 448985.9 808565.7 438547.5 1044389.8 1268171.2 1577574.7 1053609.4 478814 984963.6 763296.6 627013.3 6775898.1 0 5993326.8 4503997 2127686.1 810894.5 2168290.2 936470.9 809734.5 2550429.2 579173.2 959154.3 796023.7 477011.3 1274169.6 998591.1 905918.8 1959457.3 1019187.2 1286631 1341127.5 999676.7 1593954.2 15963198.2 12864436.6 7264951 5696207.2 0 0 5584698.9 44836.5 2361527.5 1286685 1824051.1 1101552.5 2210378 1730107.4 2147126.9 3474561.5 1614176.5 2312582.7 1988555.8 2179927.9 853351.6 148876.6 601267.8 681726.6 439086.6 696181.1 12683927 16925828.3 3109136.5 1149009.1 1042881.1 2011625.5 2240513.8 1681128.1 797186.9 1585190.5 382515.7 1148464.4 0 376144.4 2074287.1 499889.6 2142994.9 722673.3 736721.2 0 1546168.4 0 0 4334087.9 2479500.1 490.389_140.4 - - - - - 490.389 140.4 4 490.389_244.8 2288874.3 2183428.5 0 0 6522864.9 9386757.1 2703206.7 1848267.3 3336711.6 2297761.2 1697294.4 2318219.9 2496655.9 2393387.3 1844583.5 3230111.5 2044992.4 1899838.8 0 1379199.5 0 2379601.8 3076877.1 2465706 1952116.7 19530152.7 39779187.7 2905011.4 3560671.5 4449412 0 2519279.6 5596636.1 3698030.8 2378019.1 1463255.1 1662100.6 2821375.4 1760813.6 1888166.7 2362435.8 2351001.2 2310344.6 2060635.7 1957295.8 1349520.4 1469508.6 1852594.4 0 6375918.6 5271874 6987704.9 19664980.9 16796492.7 3089763.9 4526930.4 843034.4 499667.3 2446822.8 1510716 1278327.6 2675135.3 699270.7 0 734001.5 1126557.5 1523464.4 502071.9 1496481.6 590528.2 1370742.9 470527.4 1061826.4 788205.7 14031617 29196440 9993597.6 2272612.3 2039482 3190889.5 1896572.2 1742816.9 1142897.9 787440.7 1625296.4 0 1172772.7 1739062.1 1085859 1351574.5 1665261 1852572.1 656833.9 1545060.1 807695.7 743164.6 820240.9 11865093 20399054.8 5719395.2 7106577.2 15400287.3 20709013.6 5279821.9 1240015.1 2352366.9 1194724.3 611512.5 3441286.1 927272 1777768.2 971083.1 680632.3 1757178.2 1509846.2 852294.4 1759888.8 0 1318548.1 1917889 2275430 1325465.7 2008318.7 22057108.5 3498478.9 1636683.6 2012585.1 0 2683258.9 1395844.9 1492543 0 1513007.1 1822000.7 2161359.6 3341062.4 3054377.3 883462.1 1072965.2 0 1553962.3 774652.9 214741.2 1540926.7 1528352.9 1074918.9 22349784.5 16896491 14936243.6 6810287.4 11593336.7 0 4393946.1 8642750.5 2163601.8 4385592.3 1872152.4 2361622.7 672405.1 2568254.9 3546122.3 1174915.6 3001629.3 1429500.4 2601168.5 1650971.4 1693750.3 308933.4 2329040.5 3229220.2 1298331.1 1459682.4 0 9821286.6 30848778.7 8971653.3 2716650.7 2219963.8 4857609.5 3147314.9 633137.2 1169943.7 663483.9 778697.4 2877774.6 1986963.3 750824.6 1179237.7 1131121.7 2218878.6 2028198.9 2590700.6 1688977.3 2492107.5 3725096.7 2150357.7 12650491.1 32088243.5 6807376.8 11157552.6 8025531.5 14341129.1 2577527.6 24449181 4920351 0 4499452.6 3915043.2 2943116.2 237998.9 1205300.4 5109250.3 3455610 1853583.8 1922921 4981610.4 204382.9 1527450.5 5319200.6 581123.5 1034863.5 1532859.9 21832339.7 23794465.3 7065963.4 1844236.9 5328756.2 4612847.3 6661331.6 0 2588479.2 3641666.6 0 1094378.7 1785488.4 0 0 1492823.3 819593.5 1532083.1 353462 705513.6 0 3626663.2 0 4651517.1 0 490.389_244.8 - - - - - 490.389 244.8 4 490.4258_24.2 0 0 0 0 984987.3 1470040.5 1062378.2 1377377.8 1609827.1 1116069.5 815632.2 1036410.8 933729.4 1387889.2 2610131.4 1103992.4 882860.5 2918588.1 922035.8 1304875.8 3907638.7 1734692.5 998717.7 0 1117151.5 0 0 0 1892346 726662 856674.5 1406460.3 669982.8 975404.7 2042836.7 645605.7 0 859535.2 1622723.7 1248676.4 1350265.3 1674658.5 4271502.4 1522801.7 1284612.5 2097834.8 1183573.9 1822750.5 0 0 0 0 3511607.7 5220920.4 0 0 2861287.3 390349.4 0 0 5860441.7 2541570.1 86495.1 13067439.8 1990873.1 0 23023.3 0 423058.8 0 4058667.1 0 0 686238.9 0 0 0 0 0 16652024.9 313241.2 2849233.5 4067784.7 0 0 0 0 0 0 0 0 0 0 0 1686573.7 0 23499762.3 4714459.5 0 0 0 0 0 174059.6 28798439.4 1125392.4 0 240860.4 364951.8 343374.2 227346 391144.7 229188.6 224230.1 0 285266.2 1083590.7 230085.8 9020368.4 205783.6 190554.5 250508.3 190405.6 5959040.4 976654 439767.7 0 285743.4 194942.5 332044.3 602191.9 240259.1 317071 653915.3 5010938.7 2836361.7 474484.1 0 0 331373.4 278014 554212.5 208979 334985.5 356389.4 733844.6 0 0 0 0 0 0 0 0 0 7597376.1 0 1185178.3 424688.1 826908.6 675528 526806 0 5554927.4 576024.6 825601 0 504974.9 0 161149.4 1248792.9 2754328.6 249120.3 0 0 0 1863989.3 638505.7 478925.7 1565891.3 426795.3 716109.6 435769.8 0 814295 903061.2 599023.1 391054.4 362508.4 276486.3 439569.7 5824689.3 589517.3 648360.3 427483.9 4583187.8 0 0 0 0 0 0 0 1084531.8 1435327.6 0 0 633473.3 569510.7 0 3113658.1 3944433.6 715863.3 542911.8 895656.4 0 743155.4 619456.6 783513.1 844855.4 5763768.9 474698.8 0 0 1207203.6 1139088.6 359105.2 835098.5 1229737.8 896839.7 5813616.6 1301032 1193584.1 1192101.6 0 722759 599641.5 2209440.8 0 1044951.7 487933.4 801439.1 1657176.1 0 0 0 523538.4 490.4258_24.2 C13202;C17423 alpha-Tocopherol acetate;Tocopherol acetate;Soyasapogenol D M+NH4;M+NH4 Multiple NA;InChIKey=JAQZKPHHLRTVCY-UHFFFAOYNA-N 490.4258 24.2 4;4 490.5478_52.6 0 4416898.7 0 7661454.1 0 0 0 681402.8 0 0 0 0 0 0 0 0 581890.1 0 767691.4 0 3711327 0 485801.3 11570541.4 0 4700475.9 7593768.3 13503970.2 0 690164.3 0 10753984.3 0 0 0 0 0 720539.1 0 0 0 8411713.6 0 0 0 0 0 0 0 0 12109303.6 10028047 9692020.3 9170904.1 0 993597.6 0 0 0 17750748.3 2479117.3 0 0 0 0 816051.9 0 0 0 0 0 0 0 8097719.7 8914471.6 9286016 0 16873.4 0 0 0 0 692573.1 0 0 0 0 0 0 0 2234428 0 5833336.4 0 0 8020302.2 0 7039103.6 10006137 11437402.9 10864438 6571156.6 7463568 0 0 0 0 0 0 0 0 0 0 3749980 0 0 10098656.9 1841870 7082802.2 2319781 0 0 0 7857084.1 0 943357.3 0 0 0 0 0 8419925.1 0 0 4156736.4 1896588.1 12726610.9 0 1840222 0 1198769.8 926213.5 1103466.1 810944 0 1697730 13609087.4 14033067.5 18589126.1 13503706.6 11188353.1 1448946.3 6390608 0 0 2326095 1362563.2 1470888.7 1344219.9 1340886 0 4714547.2 0 5540086.8 0 1977681.4 1466725.8 0 0 1280611.1 9971432 1239975.8 0 13402265.5 5401782.6 0 2181211.5 2881996.1 0 0 0 0 0 2078952.7 0 0 0 0 0 0 0 1680583.2 1990014.7 0 2452245.2 12683602.6 15117837.3 15580537.8 12098408.4 14142490.6 8787206.1 7440805.9 1828284 0 0 0 0 177412 0 0 511847.9 0 3451813.9 0 6522283.4 0 0 0 0 2243923.2 0 0 9338502.4 8789959.1 3145410.1 13143965 0 15352513.5 0 6809458.7 1079744 4208371.9 0 0 0 0 0 0 0 0 0 0 0 7208165.8 6298965.4 10909571.5 0 490.5478_52.6 - - - - - 490.5478 52.6 4 490.651_56.1 160813666.8 93247320.1 122365826.8 120627032.1 161110126.5 182565581.7 186885259.8 173009073.7 187487928.3 172031872.2 201906816.7 172985278.7 175337452.4 176041810.1 179719872.5 174869759.1 171619265 176532684.9 190747212.2 177145270.3 176997368.3 180690279.7 174340603.2 199071945.7 187113858.7 126207471.8 124692811.8 159334296.5 198587428.1 204463177.4 177831304.4 182587837.3 184417760.6 169805756.4 218229419.3 177060945.9 181500167 188211953.8 176892713.5 174092992.7 195528847.1 175170585.7 183599277.5 166308088 166371477.6 198386039.1 174047638.9 159291354.6 122955986.1 119124051.1 100819842.9 112283077.2 146475802.6 145627212.9 176826576.9 185128427.4 169200133.6 172374713.1 193802597 179494276.4 192531905.1 207448447.5 192349111.3 173845657.6 191629089.1 220055080.5 180517598.8 170898646.1 201898818 204575922.1 180604669.3 167964806.3 167967218.2 189478272.3 139735539.8 142440756.3 181169102.8 192956642 178233368.2 190397704.9 181879267.9 198526391.8 245372032.2 169409923 177618310.9 163527097.7 164639481.8 173245054.2 176328871.7 152431231 194384624.8 166306961.8 141194132.7 183197716.2 169285558.1 169533664.7 168610034 117101208.1 113043394.3 106467536.5 104697422.7 127168945 121969700.8 187579078.4 181312590.5 174604261.3 189128113 164388128.1 179385530 199725164 194129379.9 180090653.5 186741335.7 173507830.1 193486742 160680465.3 182628817.8 166515120.9 167651474.1 165329877 162149539.9 190681098.9 171281607.6 122160438.7 181210831 165071674.5 292717728 165985124.7 165894561.8 167670078 165080120.8 166813583.9 192245301.5 181775614.5 163446845.5 175903895.2 170817729.4 0 172766669.5 169805927.2 175428365.7 171333534.6 168781457.7 160574812 189994452.5 220176821.8 167749812.2 169918052.9 144070367 101744710.5 158651739.2 75657969.6 162398255.1 167901855.6 176431384 181909419.5 166632706 160915943.5 140388792.1 191412816.6 171622728.1 169132692.5 174263815 176216763.5 202489180.8 230251319.9 174859113.5 175413972.2 188859776.7 186694158.9 176478772.7 190379541.6 185590040.2 151587259 97140051.1 185545388.6 190483222.5 192859507.9 179998524.3 193440888 195179449.3 174895032.4 163688266.7 178347271.9 163690332.3 168543951.4 183568555.7 159975815.2 178290470 172353432.2 163566713.5 169907498.6 159349161.3 168421624.2 178184853.8 181102619.5 183719529.3 173910330.7 106532813.9 113090232.3 126043585.8 122409544.6 184224064.1 200463588.8 190365598 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15135793.3 14060285.9 17352159.6 15463338.1 18736168 15097954.6 17079725.1 12442680.4 12387334.9 13138690 15153179.2 19163389.1 19414031 16494142.3 18671656.4 18894725.1 15958663.3 18551605 19993171 20091143.1 18755135 18943772.5 19366251.2 16024167.5 17851395 19182925.6 20074686 19584842.7 18025247.6 16913887.1 18786000.6 14840874.9 13565183.9 18424361.2 18471279.7 16770253.9 17237077.8 17026705.3 19082074.9 19897425.1 19112972.3 18597139 15646839.6 17327381.4 18064153.3 16618485.5 18762510.9 17903822.9 16161749.9 16640225.2 18845900.5 17116074 15865194.7 16859549.4 16195710.7 14861119.5 11268592.5 11647139.1 15915612.1 13862137.1 16357982.5 17550145.8 15915269.8 19485196.4 17002364.3 19587012.6 17420444.1 18878644.1 17773559.2 18302075.9 18302481.4 18579490.6 17536467.7 18667738.7 20710396.9 17289871.2 18357802.7 15696993.8 18219587.7 18107791.1 15802312.8 18578930.1 15905197.1 21484602.6 16000848.9 17159939 15996555.2 19523419.2 18429626.6 16777758.5 17167048.2 18815935.5 17992961.6 17900952.1 11978806.9 16836828.1 19314214.4 18197210.9 19410185 16818857.5 16331135.4 18228099.7 18816168.8 17119037 15090970.6 11428774.1 11291611.3 16336070.2 14211019.5 14837935.6 18164637.5 16339049 18095556.6 17253532 16387451.3 16342148.5 17257372.6 16464652.8 16928389.9 18487609.9 18888404 20464790.6 20923288.2 17490727.6 16465696.2 19326502.2 19037123.1 17887634.4 20600753.1 18959846.4 15582096.6 13650424.6 18359395 18711709.8 19051773.7 18432221.6 19171795.9 19320564.7 20004253.7 19623537.4 16402942.8 14750157.1 18318823.1 17437815.7 17650723.1 18560511.1 16976802.4 16849994.1 18344325.6 18700291.6 15214064.8 17979787.7 17493677.9 17615017.3 16546386.6 11518945.5 11522991.1 15672111.8 14003755.3 17434394.5 18172647.2 19093395 18905241.5 17341354.8 19510337.9 17811628.4 20480991.5 18986651.8 19281001.2 19382648.8 18108807.5 18628239.5 18498400.4 19084148.1 19696007.1 18828593.6 18103348.4 17619776.2 17694833.1 13526173.9 14152146.1 16469371.3 17291149.6 19513189.8 16288529.1 17712713 17752106.2 17923585.8 16596506.8 16329766.6 17338736.3 13595980.6 17693837.2 17490937.7 18310866.6 19634989.1 17443321.9 17404879.7 17191578.5 16118343.5 15462713.7 15048024.3 12092500 15478054.7 490.8696_64.9 C15648;C15955 Octachlorocamphene;Thermocryptoxanthin-15 M+2ACN+H;M+ACN+2H Multiple NA;NA 490.8696 64.9 4;4 491.2929_42.6 2939663.2 570881.1 2396915.2 0 3290682.7 2250079 3089732 11545583.8 1988384.4 2832501.6 3618395.9 3536717.2 3553011.4 3339092.3 3873160.7 2341528 2414293.2 3941173.3 1974405.9 3674445.5 1743672.6 1969899.8 2650088.9 3960060.5 5076757.3 1396750.5 4119188.9 5509684.4 1986331.1 3620594 3068752.9 3317485.9 2371698.3 1519175.2 4925626.5 1988262 3419655 5798335.1 3647362.1 3081789.4 2149876.7 3257048.5 2881093.2 3009942.8 1063575.9 2725427.6 2967704.8 3138249.8 2025606.7 5959860.4 2796879.7 1470512.7 0 0 3304946.4 8101466 1299646.7 1371833.4 3002451.2 3606656 4494117.7 5492912.3 7385423.7 4419369.4 4922779.7 2309697.6 5025183.7 2916545.7 1824742.6 1905179.9 4552637.3 2917997.4 2366208.9 0 2512102.7 3937254.5 3095530 1726628.3 2711160.5 2010521 1273885.7 2368270.2 2182722.3 4035612.2 3588520.2 2409601.6 2343277.2 2767305.3 3455071.7 1823501.2 7343004.8 2433203.2 4521704 1461172.2 2638601 2473306.8 3993180.8 0 981243.6 0 621335 0 0 3400562.2 1448971.7 1579965.9 5783508 2623870.3 3264586 2603287.5 3539425.5 3881057.1 3887198.8 1728999.9 2505438.6 1697648.1 2626988.1 3035540.1 3408769.2 1578183.8 3863580.5 3403772.8 2111727.7 2580179.3 1406599.9 5511520.1 423512.7 2554273.8 4036453.3 2608216.4 4435530 2570949.6 3343922 4650642.5 4366801.8 1281195.5 6764540.7 0 1856600.7 2477212.3 4344095.3 859054.6 3350847.5 3643893.1 4981360.3 6913936.4 4523532.6 0 267378.4 0 0 0 3593132.5 1364949 553317 2403096.7 2789879.3 4143091.4 2879364.7 4224509.4 5660879 3317434.2 3111818 3199866.6 1116164.7 3775729.3 1719172.3 4593712.2 6178618.5 2060624.8 2402027.9 6887919.9 1800228.4 771973.6 1236910.4 497655.9 3678144.3 5826015 1056533.3 5021139.7 3239464.5 1652608.5 5245269.1 3129285.2 3289528.6 6457961.3 3401432.6 3222487.9 951486.3 2216816.3 3465641 5085968.1 2969519.7 4159269 2936173.1 3717302.5 0 0 0 0 4445363.3 0 2275250.8 2969584.7 2808804.6 2287631.7 2830323.7 3567377 2688273.8 1710072.1 3823541.1 2449632.8 2817469.4 4252502.2 5568634.2 2372150.5 2940330.5 1010326.4 2477054.9 6158706 1043477.9 2361033.2 0 0 2363751.3 2914736.5 3287854.1 6478369.8 6898237.5 1470268.1 2266177.5 0 4095181.2 6688125.6 0 1159962 2174683.2 2836555 2496681.3 2654754.6 7203950.4 3401486.9 675316 0 2595371.7 0 3787713.2 491.2929_42.6 C01192;C10848;C11381 Palmitoylglycerone phosphate;Tropacocaine;Benzoyltropein;Benzoyltropine M+2ACN+H;2M+H;2M+H Multiple NA;NA;NA 491.2929 42.6 4;4;4 491.3733_26 2915091.6 1299860.9 0 4586173.7 3733757.4 14724828.2 15706366.2 10047301 12703510 15448641.3 7047174.6 13390248.8 2857989.7 2922276.1 7839320.9 7921936.5 4279998 5715944.8 8067092.8 4549516.4 10810613.8 19441358.4 7120678.3 5972178.1 5991933.4 12090553.1 2979758.2 8330806 16198642.3 6836409 7434291 12366204.6 19237424.9 8577087.1 4197366.2 7733031.2 8240922.7 3293314.3 3181008.8 2797117.2 5796510 11056395.8 14558220.7 2176089.4 8373816.9 14576134.7 5066476.5 5711400.5 10401375.9 0 209545.1 2789233.5 0 4028189 6527767.7 7012947.3 7567089.1 7057970.6 6365109.4 7887262 4326664.9 8515125.7 7710340 8129290.1 4374489.4 9557986.7 23832185.5 6711994.8 9317406.2 4232809.9 6856803.2 6124588 7358385.3 5618571.7 5788585 0 3599351.9 10571814.1 9843123.7 13880722.1 6590036.9 10689730.1 5670043.3 8857810.7 14660782.4 19295614.5 14145558.5 4709058.3 5667230.1 3704078 5064397 6538632.9 5956968.6 3682761.7 9112396.6 12060785.8 26444363.2 0 0 3976957.9 2795258.9 5874438.7 0 10487134.9 13837465 8325118 6764212.4 5405564.5 9754347.4 12026267 3707696.7 4446826.4 6054514.8 4664739.5 12785232 2788000 17066483.8 4369638.9 9601870.1 13184248.4 5383244 10639937.8 4604089.1 15216016.4 16819875.9 6839514.8 5565283 5339820.2 8301500.6 7710708.2 2167117.9 19863981.1 7034299.2 9688019.2 5972691.6 16638135.6 2792968.1 1472060.7 16413796.4 5957458.5 11390914.3 6493631.8 3998358.4 2121671.3 13836501.9 6493663.1 0 0 1736599.8 2536874.8 6324775.9 0 24386966.8 2262791.3 13149387.6 4649437.1 4084757.1 9484463.1 7849725.2 5051969.3 8018373.5 12766898.8 7890312.2 11328688.2 3619755.4 11882395.8 17371643.9 6212772.8 11568440.8 3169259.2 6934711.9 7196200.6 8255299.8 7823062.2 0 5574649.5 12399074.8 2689505.8 4684429.6 7656869.3 14217888.6 4276249.2 6226809.2 8015129.3 9320940.4 4057668.9 8058419.4 6044419.5 2431176.2 3852661 9580042.1 2960187 21560589 7463255 10918180.6 6078169 0 4082225.4 2636772.2 3022947.4 0 0 8463481.9 21032433.5 10551051.2 10147853.1 7470164.1 3571412.5 11584218 7139336.1 9853006 9201901.5 15819296.3 8680675.9 8479030.3 4370925.4 20407076.9 3608813.8 4037194.7 12894859.7 16159747.4 9162595 0 0 18429619.4 5777499.9 2881417.2 5746534.5 4510935.7 5243258.6 5311235 5919203.1 3206380.1 3778946.7 0 5348617.8 7263413.6 6644315.1 8807995.8 7162392.3 4528154.7 11222474.9 6701849.2 0 0 1530851.3 5377858.4 491.3733_26 C08931;C16783;C17459 Barringtogenol C;Meliantriol;Alisol A M+H;M+H;M+H Multiple InChIKey=AYDKOFQQBHRXEW-UHFFFAOYNA-N;NA;NA 491.3733 26 2;2;2 491.3862_24.6 0 0 0 0 2706593.9 0 0 0 9954401.1 10291218.3 5459117.4 10112196.4 0 0 4988324.4 0 0 0 0 3713057.4 0 0 5093140.5 0 0 0 0 0 11952807 0 0 10334124.6 15770156.5 0 0 5102989.6 0 3164694.5 2832708.4 2379708.7 0 0 0 0 6099126.4 11551882.5 4657576.7 0 0 822830.3 732525.3 776202 0 305922.5 0 0 8505396.9 8085692.4 0 0 0 10467043.1 0 0 0 0 0 0 0 2981198.7 6423534.7 6000200.9 0 0 875079.3 0 0 0 12809559.3 0 7330937.5 0 7259630.2 0 9616454.5 0 0 0 6413611.1 0 0 0 0 0 10599028.5 0 0 650615.6 1442046.8 1011632.8 0 0 245136.5 10239369.5 0 9248115.4 0 5409329.4 0 0 0 4482134.3 7283160.5 4628629.5 14206894.5 2309392.7 0 3323527.3 0 14799801.9 5289448.7 11201845.3 6293231.5 0 0 7174591.7 9043136.6 5547845.6 0 0 0 0 0 0 0 0 2855650.5 0 0 6766393.5 0 0 3128576.3 2017567.5 0 6660629.9 0 338895.3 1350335.8 1827490 2487888 0 0 2031811.6 11591445.9 0 3667309.1 0 0 4748794.8 0 0 6680579.1 0 3651853.4 0 0 4738771.9 0 2565351.7 5538383.3 0 7831327.1 0 1106758 4154631 12246566.4 2860455.3 0 6320907 13151419.4 3351175.7 0 0 0 0 4333017 0 2152859.5 3579045 0 0 18667023.6 6943986.7 6289949.3 0 0 0 0 0 0 0 7042067 0 0 10049682.8 6971558.5 1473380.4 11897182.2 5589170.8 4919285.1 8838486.7 0 8035353.3 8491988.4 2625521 0 2573609.6 4392292.1 10621421.6 0 9575239.1 0 6795947.7 18633398.8 6366346.1 1815556.9 6245967.6 0 4652402.3 0 0 1504616.5 3817733.2 0 0 0 6840475.3 8684762.2 7706861.8 4713971.2 7859401.6 3108154.1 0 0 2580274.9 0 491.3862_24.6 C08630 Lupeol acetate;3-Acetyllupeol M+Na Unique NA 491.3862 24.6 4 491.3927_107.3 242947.8 670730.5 2230625.5 2754226.1 975869.1 208194.6 172393.7 286657.2 518866.7 809862.3 335565.8 434252.1 276264.5 196643.5 290043 388804 172346.5 54796.9 136894.5 335532.7 280037.9 923566.3 154701.7 181692.6 101598.6 3036467.1 3604045.7 1465266.5 410424.2 194049.3 217989 182763.4 630196.1 604173.9 192330.8 999376.3 233164.6 325929.3 164421.1 308902.7 500194.6 263964.9 479867.1 441872.2 326740.5 1178501 343120.5 392489.7 3902720.1 5627925.4 927230.7 835404.9 2468467.2 2890254 736578.5 356445.1 302537.5 260110.6 240840.4 295896.8 245106 240355.7 217059.2 358743.9 199915.3 284694.8 234420.1 425912.5 252307.8 173706.6 227937.2 342726.5 288340.6 284859.1 1816334.7 2389856.9 755988.6 389301 388260.4 230146.4 284438.8 357163.2 405834.9 602906.4 176392.3 484512.1 425200 331108.1 283832.6 453614.4 267981.2 493398.9 170159.1 466573.5 225688.2 535011.2 303125.6 4502376.1 5725274.7 2254302.5 820947.2 3576765.3 4042418.1 812486.2 514983.2 424971.6 550408.4 356927.8 295190.8 448250.9 240818.7 388712.9 218254.6 386159.8 187797.3 125196.4 504668.8 294079.5 361019.8 459700.9 300631.7 405290.1 323494.9 4599693.9 1107296.7 354817.5 198427 319260.7 382971.7 271812.2 384271.3 282312.4 285237.2 443207.1 359075 539363.9 362313.4 95363.9 484751.5 349337.2 274793.6 238453.2 396161.6 472183.6 496326.7 128319.4 4595772.3 3898825.4 1085126.8 878626.6 1954170.6 3654486.1 434024.5 571502.2 248074 168185.2 401167.9 426030.5 372294.7 421370.1 469360 0 448928.6 575367.6 277798.4 1143681.6 490612.5 318629.8 365663.3 228286.7 331190.1 664005 233760.2 1527431 3678762.2 733268.8 598128.4 285485.2 439174.1 242541.3 575125.5 234892.9 154244.8 512454.4 373625.5 445457.6 401508.5 628740.6 523017.7 515708.1 526931 274780.5 461142.2 339516.2 159640.2 447064.5 6098194.6 4537610.3 1974709.4 955963.5 4298585.2 3306744.5 967573.1 278972.9 439817.8 639662.4 275420.9 398097.4 667053.2 552061.1 308569.5 312503.3 350749.9 323264.6 232912.2 271893 436564.5 344374.9 459676.4 147570 221386.1 296303 3927190.9 3725719.3 1319934.9 475901.1 594021.4 669787.7 363926.5 290723.2 699232.9 459292.3 444070.9 354194 26298.9 364947.4 448278.4 432179.7 195001.4 315131.7 355136.8 290178 233866.9 3995407.9 4493113.7 2072968.3 729345 491.3927_107.3 - - - - - 491.3927 107.3 4 491.3928_194.3 432485.9 715619.5 3012040.8 3375003.3 1213835.8 1092306 742838 803478 875003.1 1210409.1 1348924.3 1430629.6 785290.4 686038.7 488373.7 789535 704382.8 283519.3 1152617.5 548391.8 917866.2 1320070 618383.9 473395.7 497940.6 3634245.7 6938330.8 4487273.4 1032389.3 636969.7 368506.7 1036155.1 1825387.9 1285060.3 924254.2 1484234.2 1385586.6 561673 677432.8 1043626 924961.1 701504.1 1445426.5 1178918.7 717672.2 721583.4 865568.4 966282 8897380.3 6242432.8 1706868 1329236.6 3451142.9 3067659.9 2129001.8 1383519.9 829210.8 823605.9 522135 1108489.2 543943.7 757988.2 536098.5 877635 446386.9 491015.6 1056788.2 566119.4 514764.2 680150.5 1099095.7 603816.1 957713.2 777868.4 2448738.5 4096104.5 3169940.3 1062137.9 875955.2 806881.9 606560.4 1420750.1 984074.5 1480857.5 627946.5 1099980.9 764265.5 512014 630429.7 734199.8 795376.1 1075421 509465.2 551214.1 719889.5 1660430.4 659786.6 6674032.5 8557940.3 4318563.2 2274520.6 4714996.4 9083560.6 1363456.4 837376.4 979032 1240917.4 1235640.8 584558.7 1061416 685112.6 1551852.3 996280 1415378.1 982627.9 362382.7 461809.6 1100312.3 1379655.7 1390834 1030540.8 878632.6 914820.2 5443145 1255103.9 721471.3 542039.9 1119583.6 970573 751225 1174792.6 1325689.3 802834.2 971504.8 694965.5 1076865.2 689918 426308.6 310024.1 701111.8 532001.8 688179.5 576677.7 1087879.7 522928.9 516436.8 6458520.8 5906369.3 1117490.6 1319773.2 2248049.5 9182117.8 2294758.3 1867887.8 1148952 998801.9 1120207.8 838831 1039451.1 1125690.8 1282742 412654.6 707050.4 740603.4 570699.2 901122.4 953713.6 809848.8 624429.2 350431.3 875849.1 1488604.5 778912.5 2694552.3 5417772.1 2662017.4 1779020.9 633362.4 1627355.6 957845 961378.4 714543.9 1054791.6 1362816.8 1323396.3 1291020.7 757985.1 1449607.8 419203.7 859203.6 1444243.9 654569.5 844123.2 1149049.6 488574.6 743750 5790782.5 8348386.5 2241354 1450326.6 8609349.2 4932843.2 2492654.4 1397779.3 877903.5 1049118.5 706048 1259831.8 1683865.1 927860.1 477208.7 633892.9 558204.5 998988.7 745243.6 608097.2 739260.3 335798.4 697298.2 786572.1 611971.5 565439.9 4577227 3658154.6 2028902.5 856933.9 1019943.9 1448333.4 1008826.3 328074.3 1199260.3 1139005.7 363731.9 406829.9 570458 1204120.6 1639973.8 1204616.7 1443307.4 997667.5 1130491.9 661650.3 494934.6 5592972.1 7775673 2704808.1 1640556.7 491.3928_194.3 - - - - - 491.3928 194.3 4 491.429_25.2 0 0 0 0 1956800.4 0 0 0 0 0 0 0 1059017.5 0 738253 0 0 520363.1 0 0 527856.7 0 0 0 0 0 0 0 0 0 0 1538985.1 0 0 645227.7 0 0 0 0 0 0 0 842859.7 633976.3 0 0 0 713503.9 0 0 0 0 0 0 0 0 3955694.4 0 0 168242.6 1998576 4561833.2 0 4682836.2 214735.2 129071.8 0 0 0 0 8074312.8 0 0 0 0 0 0 0 0 6272085.2 0 1028979.1 1006404.3 0 0 0 0 0 0 0 0 0 0 0 0 0 9759883.8 0 0 0 0 0 0 0 12212151.2 0 0 0 0 19312.8 0 0 22745.6 0 0 0 0 0 3126756 0 0 0 0 0 82018.4 356194.3 0 0 0 0 306670.5 0 318282.9 0 1001956.5 2281847.7 0 0 0 92113.8 0 0 483998.9 0 0 115515.8 0 0 0 0 0 0 0 0 0 7310671.6 0 0 89409 72361.8 0 0 0 0 0 60937.8 0 23634.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44612.9 25934.6 0 0 0 0 0 0 0 1008968.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1387569.8 871266.1 0 0 649758.3 0 0 0 0 0 0 0 0 0 0 544693.6 0 0 396746.5 0 367163.6 405239.2 0 0 0 325721.6 0 751289.4 0 0 0 0 0 0 0 0 0 491.429_25.2 - - - - - 491.429 25.2 4 491.8249_53.9 4235215.8 0 0 0 1550949.7 0 4619481.3 4043198.1 0 0 0 0 5456427.2 2661832.5 0 3227592.3 3293392.9 0 0 0 416371.3 0 0 2366432.3 0 0 0 0 0 2826852.5 3015660.2 4934042.4 0 0 317698 0 0 0 0 2543084.9 0 0 3975416.5 1973429.4 33280.4 4325380.3 520665.4 8603597.4 0 0 2507310.3 0 0 0 952700.6 0 4020084.5 10323318 1469432.6 0 930647.2 0 2493975.2 1201934.2 0 472123 2047964.7 1028394.2 3304838.8 5403035.5 2427951.7 0 3447300 735131.6 0 0 1643099.4 824157.5 4357672.7 3275117.3 906448.2 5198096.2 812082.4 5937365.1 4980304.6 7681932.6 2125549.1 4250601.7 2653216.6 583844.5 363680.7 766304.3 4040740.8 2009508.8 1427900.5 4503415.7 0 0 0 0 0 0 0 0 2065489.8 3197333.2 0 1499925 5681794.8 1343544 0 780740.7 0 961324.5 553893.6 645717.9 6981453.6 0 3883091.8 1640903.1 964444.8 11179349.3 555126.6 2313822.4 4365263.7 0 2301359.6 2146338.5 5970479.5 2748783 4204849 6061455.9 617428.7 443740.3 2547286.2 0 2076748.6 0 3195187.4 1921386.8 2545685.4 0 1668300.1 4311629.7 3605559.4 1576728.8 0 0 0 0 0 1202101.3 0 0 4693906.8 0 6224081.5 4891771.7 754443.2 5556942.4 6662280.5 3207476.7 5277711.4 2360563.1 1817884.7 545655 492293.6 927004.3 506201.7 3836018.3 4580809.6 917949.6 3347758.7 0 0 5630238.2 887950.8 0 0 0 0 2629519 3235474.5 142771.3 0 875842.3 2532954.9 279810.8 211070.2 1981722 4599437.4 460226.7 3396372.1 185349.7 6865654.8 0 0 0 0 0 0 0 0 4241969.3 5586163.4 0 3243649.8 670307.9 1131447.8 3585685.7 219471.5 921060.7 533968.9 2980110.1 0 5081003.7 0 4473330.8 0 0 3726581.5 5466731.8 0 10645411.3 2063934.6 1571885.3 0 580611.7 3780054.9 0 2908546.2 0 1576359.9 1467774.8 0 3883246.2 0 2735101.3 2214329.9 2442730 1554821.5 3616191.7 4986746.4 1595616.2 0 6554167 314246.6 491.8249_53.9 - - - - - 491.8249 53.9 4 492.1149_93.2 0 1753884.1 1952043.9 1922982.7 0 0 0 0 0 0 0 0 0 0 10724760.1 0 0 0 0 0 0 0 0 0 0 1689103.6 2034705.9 1913063.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1850836.4 1364984.9 1933594.5 7722058.7 7514803.1 5135154.8 776732.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5002998.8 4006952.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3474885.1 6319497.4 2077776.1 1037344.9 1128447.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1140568.4 742612.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4101967.1 4744872.5 10822857.9 2717240.2 10480421.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6305867.7 707351.4 1466964.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 916758.6 0 3977957.8 4387502.3 1554801.3 0 3033895.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1933430.9 2267763.4 3173944.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199705.9 0 0 0 492.1149_93.2 C02153;C08529;C10437;C12092;C12564 Glucotropaeolin;Glucotropeolin;Benzyl glucosinolate;Kalbreclasine;Chicoric acid;N-Methylanthraniloyl-CoA;Aripiprazole M+2ACN+H;M+Na;M+NH4;M+2ACN+2H;M+2Na-H Multiple InChIKey=QQGLQYQXUKHWPX-XNTDXEJSNA-N;NA;InChIKey=YDDGKXBLOXEEMN-QFZCZCNSSA-N;NA;InChIKey=CEUORZQYGODEFX-UHFFFAOYSA-N 492.1149 93.2 4;4;4;4;4 492.3081_42.3 2126465.2 529600.3 1295808.6 542979.6 2405933.3 2569401.7 3554864.5 2443453.1 543370.6 320651.3 1269455.6 1527334.8 2352731.1 2317445.1 2700942.1 3145255 1684834.1 2761903.9 833673.5 2226697.3 0 0 2970549.9 1948418.6 777153.6 1968421.8 1279283.1 3429707.4 0 1669291.1 3141067.7 4226643 3755959.8 383542.9 1456025.4 1388350.2 2598903.8 0 3080456 3165291.8 1805370.6 2314241.1 1190226.5 2085962.3 167099.9 2524459.4 3251273.2 2231743.9 2504153.2 7500005.7 1197513.7 2110696.7 0 0 2682390.8 3582062.8 0 382405.6 1116426.4 3515164.7 2859966.1 1867768.5 1276053.5 2107725.6 2994209 0 2026145.1 0 1373532.4 809061.1 1796514.8 2450311.9 1085083.4 0 0 0 3629697.9 2548285.8 2160605.5 0 2970682.8 0 5514864.6 1099388.5 825151.4 1953468.4 2747861.6 1088441.6 0 629998.2 4434224 2586804.9 4458499.8 2793216.3 1160479.4 0 2132290.8 964819.5 842278.9 108770.4 2245350.6 1467938.3 761608.2 1873083.9 1639784.3 1638568.3 1965390 1633763.4 2825355 2091001.5 1344527.7 2007539.2 1333930.4 2370247.9 1560164.2 869017.3 1998828.6 549994.1 2372226.5 0 6975559.5 1328000.2 2861965.2 1037388.5 5003975.5 3667980.3 2475853.3 2358168.6 1336895.2 1817934.4 1225244.2 2037111.1 1927326.2 2836530.6 781697.5 5136545.6 2746951.6 0 0 3580601.3 1451027.8 1448338.5 2061120 1861939.6 2704497.7 4095096.9 2325339.7 0 239058.5 3803921.4 499661.7 700329.3 6904943.4 1735317.9 667669.9 1466984.7 3241696.5 2057215.2 1570444.9 2854513.6 3547330.8 4208789.4 2369420.7 0 1290125.8 0 3164646.5 2061042.4 0 3253816.7 1055389.7 1685685.2 774165.7 1091657.5 3980672.3 679623.2 2931750.1 2821912.6 1390344.6 2600880 0 1277680.2 2207896.5 1012014.9 1496491.5 1475286.4 2453266 1855441.2 451615.3 2071164.9 3867422.1 1346203.3 3418850.7 1820087.3 1920353 3020147 1573095.4 0 545234.9 1887965.9 1857201.2 3230256.4 1818638.5 0 0 1654465.6 1104718 2241795.2 1871784.7 822921.9 2011652.8 1325805.1 928613.4 1816127.6 5095786.3 2400453.3 0 0 1379586.3 1368529.9 3107059 941633.2 2180555 0 2673385 1245924 1505380.3 3304615.1 1558359.7 545961.9 0 7427985.3 1881727.8 617338.9 0 2949374.2 2113543.9 928965 3227879.1 2364787.1 2393436.7 2949113.8 2366626.2 1461101 3014063.5 5112343.7 2457210.9 492.3081_42.3 C08148;C09250;C19900 Hydroxyprogesterone caproate;Primolut depot;17alpha-Caproyloxypregn-4-ene-320-dione;Usambarine;12-epi-Scalaradial M+ACN+Na;M+ACN+H;M+ACN+Na Multiple NA;NA;NA 492.3081 42.3 4;4;4 492.3738_23.5 0 0 0 0 0 2948477.1 1001308.6 1512086.8 712292.6 2515332.7 1668897.1 6178282 0 0 1724002.2 2270560.8 582028.6 1224872.4 0 0 0 4691602.5 2902941 770411.3 4124616.1 0 0 1130001.3 3167465.2 1103005.7 0 2113589.8 1754281.1 0 0 3633763.1 0 1256043.7 818407.6 0 0 2623634.7 4947360.5 0 1210398.1 6568907.4 0 1210035.4 0 0 210785.1 0 280056.1 294245.2 281654.2 1950450.7 0 1607938.6 0 0 0 1495035.8 1078600.9 0 0 0 6686843.9 0 1536802.1 0 0 0 966959.4 0 265924.6 291331.3 0 2513311 2466038.4 0 0 0 0 0 3012952.9 3873628.8 3889413.7 0 0 0 0 0 0 0 0 0 6390172.7 293408.4 305265.7 300679.6 0 68036.1 134327.1 2438018.8 2841083.1 0 0 0 1360850 0 418529.9 1628325.9 0 0 2324113.1 0 3923034.4 771556.6 906501.4 7107685.7 354998 1110910.9 0 82984.5 4950475.9 1191515 0 0 0 1803724.8 0 5096369 570661.1 0 0 1558063.4 0 0 4330579.1 0 1364860.6 0 0 0 1998308.2 0 0 117546.8 82240 0 0 1170646.9 6125298.9 0 0 0 0 1155741.7 1064725 733910.2 0 1531791.3 0 0 0 0 4175698.3 0 1132283.4 0 0 1837596.2 0 0 266415.5 1574443 0 0 0 0 3311291.5 0 1324389.2 0 0 0 1714406.1 1634616.7 0 0 699633.9 0 7817209.5 1098659.2 0 952083.6 0 302146.5 0 0 0 1864140.1 2546856.2 4259576.4 1376801.6 1790443.4 849782.5 475601.9 1768618.9 1213278.3 1217044.7 2690386.3 3894959.3 1507303.9 1675414.4 0 8160418.9 0 0 2424846.9 5122235.2 902548.2 2164798 25178.4 4776985.4 0 0 1142358.5 0 898115.9 0 0 0 0 0 0 1159136.5 0 492131 0 574840 2262472.2 1981710.5 0 0 0 1061418.7 492.3738_23.5 C08931;C16783;C17459 Barringtogenol C;Meliantriol;Alisol A M_[+2];M_[+2];M_[+2] Multiple InChIKey=AYDKOFQQBHRXEW-UHFFFAOYNA-N;NA;NA 492.3738 23.5 2;2;2 492.4003_22.3 6389645.7 4183581.7 2189414 4375128.1 7515962.1 9748137.7 11505645.7 8961274.6 14782088.2 12701799.3 5278434.1 7730251.1 7158016.6 6584522.1 8323714.4 10438126.7 8064611.3 9170911.7 9091354.2 12442206.8 17335504 12848766.4 10315729.2 7932846.8 25237145.4 3008270.4 12192388.5 11924239.7 16218646.2 5638682 11055163.1 8839357.3 9848708.1 14177480.9 7716551.6 9580806.2 13963569.3 20981644 5763360.2 10762458.8 7629561.7 8258216.7 13693358.3 8759016 7969341.9 7740171.5 12457042 5938223.1 1879927.4 3616847 2249107.5 4480296.1 1632202.2 8374936.9 9183262.7 7128471.6 15770256.6 14940255.6 5279312.9 7965478.7 7989011.1 12041402.2 7935220.1 7816267.5 8755194.3 18886368.4 9272666.7 11587065.6 8365192.6 13609818.2 10765083.4 11658024.6 5432250.2 10036281.2 1200465.6 3386195.6 5382121.7 8616445.9 21362226 19247278 11229311.3 14448421.9 10312008.1 8881821.8 8878844.8 10509237.6 8579158.3 5107390.9 7817350.4 7640581.6 7098021.5 10278494.9 10133428.5 7320552.9 10395721.2 16169492.3 13554837 2537011.1 0 2513984.7 1246062.3 9562388.3 16400083.2 10512608.7 21022449.9 15158870.6 9849051.8 10093636 12331531.1 17170808.5 5107736.3 8625815.7 9973123.6 7687391.6 10696125.2 5212904.9 11343196.1 4407234.9 10868961.5 18027668.5 2966990.7 6653679.1 12821238.4 8356986.5 13396253.7 7997049.1 7307307.3 10526559.4 8029959.8 9513917.6 4982414.9 17548739 8915003 9556601.8 8402463.9 12732170.2 7043386.6 730805.4 15108177.6 7788165.4 7357868.9 8543005.5 3070531.5 4369658.2 9296492.6 8843954.4 6149213.7 17032774.6 3204662.3 1643190 7330424.8 17018010.2 14650148.5 3819365.5 8946307.3 6579822.4 8676259.4 9251804.6 5891761.7 8249710.2 9468169.4 6354002.8 6605719.8 17829055 5306633.2 17485448.9 13891952.5 6500634.5 6329900.2 8441780.2 11472918.4 6929814.4 9495615.4 4033579.5 17105287.8 6798415.7 11961417.5 5366176.9 10150204.2 9236894 6919991.2 8007281.8 6004168.2 13344020.2 9411698.5 5391349.6 9250898.9 8225690.6 6908739.5 11745433.7 4201178.6 5489352.1 18404785.4 6598616.6 16947696.1 6242454.7 18831690.9 19718342.3 8999086.6 10162197.9 15740861.5 27537323.1 10898554.5 7740285.8 7750705.2 10104175.8 7992640.5 7456268.3 10172507.4 7252448.2 6818731.3 7320261.7 7351650 8691002.8 8667713 7649053.3 18259303 10683297.8 8722415.7 8853366.4 16265801.2 7592632.4 10420622 22234637.2 9224136.5 8181401.1 5487115.4 8336706.7 8299331.2 9507752.8 15106499.3 10184196.9 5996401.4 6323631.3 2399313.5 10083123.3 4963445.8 9347199.4 8330983.9 7685626.4 4813822.8 12392197.3 11357059.7 11892291.2 15681932.3 1540965.2 5290727.7 492.4003_22.3 - - - - - 492.4003 22.3 4 492.6477_56.1 102872988.9 56711099.7 61615848.9 73695617.7 102806289.2 117174967.7 121683136.7 112111022.8 77809246.4 111319605.7 128146034.1 112134393.4 112856724.6 110822931.7 116617342.8 112437109.1 108941486.6 114850683.8 123331379.8 116041439.4 115369834.4 117498311.8 112651848.2 128523311.2 122029286.6 77915327.5 79011612.3 101856916.4 128488023.4 131679503.7 115930685.4 119567706.8 121397107.1 49871297.7 140802618.2 114003161.3 118658497.4 81694043.3 115626703.6 112797776.9 129603863.8 113844363.4 119967707.6 106524840.9 106342965.6 128158184.6 113983787.9 102534658.1 73262245.1 76124714.3 57912968.4 72333876.9 88971370.5 88506375.3 113996626.2 117289741.2 108377363 110269744.3 124268295.7 117900595.6 122618739.4 131422648.6 121564471.8 111799161.8 123122543 137643642 116746410.4 111111844.7 128221140.5 127958307.6 116185065.6 108849365.4 107064914.8 122050606.9 88911389.6 86006163.5 117434183.1 122600930.7 112266313.8 122310021.6 116288524.3 127885867.9 152941072.4 109562067.2 113697521 105328435.3 108603055.6 112547538.6 113410809.4 28402622.9 126117943.8 108215976.6 78612511.1 118267553.6 109873501.9 109470724.1 81465759.8 71710122.6 58707424.5 69657134.8 52081902.7 58171313 77967597 119740571.3 117374771.2 111987008.1 119942943.2 106159831.7 116578722.8 128551443.9 125059876.6 115401478.2 121194028.6 111770793.5 124597639.9 68100263.6 115688716.4 104740329.9 92989793.3 106255416 102031789.7 123913747.4 110009607.6 63793140.6 116336819.1 104593226.7 193774870.4 106683727 105965524.9 108706417 104917850.6 106616094.3 123058186 115339924.6 103361489.8 112188840.3 109620918.4 0 109798688.3 108613268 111650468.4 108908024.7 106902583 100630399.9 121067677.6 142251717.2 104515650.5 106346500.1 87185950 60562325.4 81036546.6 27758711.5 102307164.8 105378231.6 111221540.6 117703848.9 104721471.3 101696811.3 74830462.9 123378652 111810242.7 107514961.8 113529152.1 114311772.4 131540292.3 151696750.6 112888898.7 111502741.9 123087748.2 118428542.4 114423911.8 121041150 119755949.4 96405878.8 50730383.7 118764372.5 121643350.5 122252745.9 114968341.6 123902123.7 126944055.1 112497019.6 104528664.6 113817227.7 105444284.5 108526213.7 115306162.1 101507068.1 113349782.1 107451112.7 105482438.4 108364225.3 98341208.7 107217214.3 115130157.7 114543928.8 106391876.5 104368846.7 54877804.7 71350129 80955615.3 80611519.5 118700665.8 125370486.9 122681460.5 123733709.8 126982113.8 124836152.9 120355886.6 117263930.9 123264343.8 126829341.1 118589482.7 125747292.8 118956312.1 127468392 117873168.2 118822145.6 79603037.8 120369290.8 117194426.7 121646180.1 73052711.8 73912474.4 118703337.5 116700098.2 126536749.5 116812239.7 107581324.3 117465981.2 115795969.8 45457127.7 91960833.4 91684379.7 0 107503760.7 92202718.8 117862379 114017740.4 113181713.9 114110033.6 115804042.6 105922507.3 59278130.1 56879581.3 67157835.7 110908910.2 492.6477_56.1 - - - - - 492.6477 56.1 4 492.8236_59.4 0 2665005.9 1363022.2 1281048.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1006243.2 1110853 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1131231.1 1128120.8 2587910.1 2195775.8 899645.1 1509888.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 870350.6 1527787 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2556786.4 0 0 0 0 1651841.1 867419.2 1979202.8 2589131.7 1546489.5 1105065.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1557634.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1222099.5 0 1888436.4 2020441.8 1860948.4 1283341.1 0 0 0 0 0 0 357768.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1498113.8 1148617.9 0 0 0 0 0 0 0 0 0 0 0 0 257592.5 0 0 0 0 0 0 0 0 1777626 2044353 1729568.8 2074499.4 983451.7 1270739.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1564746.6 1867550.5 0 0 0 0 0 0 0 232885.3 0 0 0 0 0 0 0 0 0 0 0 1179897.5 1366246.1 1623778.6 0 492.8236_59.4 - - - - - 492.8236 59.4 4 492.8456_59.6 5340678.9 1792419.3 2700346.7 2622495.4 9212867.6 7742574.7 11061713 8847148.2 5972318.9 7054192.1 8716547.4 9820397.1 7955026.6 8183706.6 6972456.7 7700309.2 10709784.6 10668479 4577078.9 5876201.3 6195270.2 8282534.7 6694814.4 6105778.7 7648305 2884257.2 3037966.8 4614057.8 8312901.9 11460930.2 6302801.7 11757630 6010347.9 7893848.2 5803722.2 9280613.4 5902404.4 8283431.5 7724814.3 7370894.4 6729221.4 10026224.5 9085660.3 8523577.6 5744005.7 7583331.5 5563979.2 2609282.4 2777305.4 2256972.2 0 279288.5 4762786.3 4834701.5 6304104.5 9985573.4 7371577.4 7926974.8 9894693.1 10990982.5 9156113.9 7961541.2 7984022.2 6139784.3 10347198.7 6032274.6 8818432.2 8142863 5407375 6235432.8 7285176.1 5638650.5 7730486.3 7741367.2 3939961.1 3179409.9 7162539.8 5011605.1 7626178.2 4081743.8 9481896.8 10076443.6 9028342.2 5986859 7474904.8 6759404.5 5942498.5 8513578 7752247.3 6152638.2 8396736.9 5924674.8 3821949 10898117 7260231.7 10433998.1 7743659.6 2779296.9 2976871 364640.2 0 3387118.1 1684326 8679061 6033767.6 8391550 4099339 4208530.4 8854615.4 9158164.2 12371253.2 9313468 8891685.8 8028137.1 8465621.9 8185477.5 7969053.4 10953394.4 10518901.7 7919400.4 9615276.8 10581179.6 8576723.6 2310640.8 6441064.7 6400903.9 12540357.5 8222040.1 5552351.8 4990152.8 8683788 6221819.1 6622124.8 7491921.1 6959422.9 7954474.5 7207515.7 0 8624049.5 5737938.5 5978099.9 5796979.8 6687735 6319846.7 4953628.4 8288684.7 3764501.4 4599184.3 1284519 0 5840789.3 1199705.8 6631923.9 7172705.2 12010704 12180221.4 5624280.4 7082745 5701792.5 10115762.3 7411971.7 4958084.4 8287834.1 5866628 6262627.1 7858924 7646280.8 5064510.3 8365650 11091055.9 7501983.7 10693595 5930636.6 3342925.9 2194130.9 6235962.2 5420352.4 5639104.8 5217178.2 5042176.6 5343884.6 8550705.4 6274685 8137922.6 7923252.9 6164381.9 12585578.2 7035788.7 8276432.9 8327681.5 6107809.4 8698295.1 4623452.8 6537017.2 10048186.8 6554858.4 4248244.9 4192556.7 780310.6 1700872.8 3963532.8 2469522.3 4661731.9 12073792.5 7954272.4 7188049.1 11834479.4 7874110 5885298.4 6706244.6 4951990.9 12006343.6 8655128.5 5975207.3 5088953.4 12324301.8 6708221.3 6106915 6822844.3 6875089.7 6846163.9 5729623.8 4250315.3 4914398.7 7461801.8 8717459.1 9770287.9 9976662.1 6244544.9 7476966.6 5468119.7 3391678.7 6902553.4 7417787.2 0 6518195.3 6715321.3 6343431.7 11235227.7 6745945.5 6465663.8 7589142.9 7179981.8 3409066.2 3359939.5 1746512.2 5379243.3 492.8456_59.6 C18460 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2628314.6 1887314.4 0 1927922.8 1559198.6 2302966.9 0 990903.3 2067618.1 0 2000727.9 0 900112.6 2748137.1 0 1575542.9 3162235 0 0 0 1627644.2 962312.7 4095016.7 0 4466655 0 0 2370757.7 0 0 0 1314763.5 1528313.3 0 0 0 1796783.2 2075762.9 0 1794205 0 0 2278939.1 2536347.4 7597094.8 2808931.8 0 2050099.8 1807873.8 2300922.8 0 0 0 1896572.8 2767798.1 0 0 3304000 0 6780897.3 0 1437744.3 0 0 3236899.5 2827514.1 0 0 2599904.3 2588394.6 0 0 0 0 0 1301769.9 0 0 0 2662213.9 0 0 4003663.1 0 3606469.9 0 0 0 0 3039406.7 5170777.1 1398076.1 0 4607123.4 1493999.6 0 2281327.5 1627980.9 0 4759092.6 0 1325344.3 1925507.2 3162971.1 0 1803455.3 0 0 0 1204068.7 0 0 0 2012526.4 1826393.5 0 1998630.7 0 0 0 0 2141053.1 2341328.7 0 493.9376_68 C18431 Iodosulfuron-methyl-sodium;Iodosulfuron-methyl sodium salt M+H-2H2O Unique NA 493.9376 68 4 494.0315_69.3 832693.9 0 310322.4 0 344679.7 487058.9 1728657.3 844655.7 957492.8 764990.3 0 844132.7 0 910120.3 0 754272.4 478323.7 0 522618.2 854089.1 1083599.8 977643.5 964308.9 494381.6 1231712.1 199271.2 0 637129 967749.1 0 717968.7 740533.8 709607.1 840608.1 406413.3 875700.8 1238009.7 1496810 1411283 438401.9 759997.6 752747.8 0 666044.8 1204291.4 600094.5 846018.6 1212756.6 229611 315803.1 557550.8 0 2002010.8 91715.4 400361.9 751628.7 764657.8 891880.2 1241917.8 519579.7 662032.4 0 1081229.8 0 706456.5 1232904.1 739389.1 953381.3 675567.4 883960.3 0 657516 629936.3 611196.8 0 0 481119.3 659225.2 996956.7 859587.1 632118.9 1234312.2 964602.4 995923.2 1693262.7 808538.7 574984.6 513392.6 627481.9 1317573.7 1130137.4 705054.2 676396.4 784764.5 568584.3 890665 472840 279882.6 623723.5 808580 2665758.5 634911.7 0 1312217.2 876626.5 1215409.7 718795.8 809644.3 606941.5 670400 897832.1 797546 1142612 822422.2 654248.3 924832.3 556763.4 538641.1 970832.1 728120.8 620570.4 1034218.6 720736 668545.9 786645.2 972479.9 685796.2 754491.4 853143.1 481445.5 857429.7 666475.4 992545 693252.7 769240.3 588112.3 775239.7 0 666653.1 413595.4 606888.6 851245.2 721472 607298.3 631783.3 691836.5 1882085.8 576230.2 920640.6 579248.2 647584.1 0 0 827239.5 817187.5 534185.5 696220.3 606141.8 409432.1 744810.9 859856 825637.1 2983420.9 582160.2 665960.8 778451.6 799399.7 656536.1 790397.5 908412.5 998238.5 757670.9 856323.1 0 356025.7 726323.7 748059.6 952665.8 800991.6 768600.4 725544.8 700676 864987.7 792712 1147919.8 0 951069.7 827321.3 665863.3 689027.3 1109836.1 546538 550970 1367669.9 935688.6 856789.2 0 508804.7 575340.8 0 155985.9 514314.6 988484.3 0 1091466.1 765515.5 1090505.5 641788.6 1000988.7 663224.7 1038855.4 809774.2 631522.7 939333.9 238568.7 1043193 1067304.5 1172501.6 1035668.9 990821 859868.9 1518120.9 0 0 0 709793.6 402290.4 788407.1 1259686 1035387.3 913278.9 953551.7 1554913.2 668745.4 0 1211458.6 376964.1 332529.8 578557.3 626227.1 975921.7 794138 776150 1262748.4 353837.1 1009764 485114.5 494.0315_69.3 C08104 Cefmetazole sodium M+H Unique NA 494.0315 69.3 3 494.1688_77.6 2029938.6 0 918727.2 707283 1661928.2 2137984.1 1378623.9 1999842.3 1928873.8 0 1208063 1912003.7 1799501.6 1868927.1 1898211.4 1833261.8 1573427.9 1740101.7 1715367.8 2157032.9 1961457.4 1802690.7 1341987.1 1370324.3 1514226 0 0 1297547.4 4587270.4 1065731.1 1641535.2 1071798.4 1423807.9 1669566.9 2108190.1 1691130.2 1811630.8 2477999.8 1489524.7 1728948.3 1823904.9 1493074.1 1472770.8 1711152.8 1845162.3 1685666.7 1252436.2 1660188 711601.9 605624.3 0 0 0 0 1233194.3 1657786.9 1494322.9 1672527.8 1132178.8 1636817.6 1924305.3 2799317.8 1833468.9 1996504.4 1705445.2 3673339.5 2396228.8 1615649.7 1458802 1466247 1016678.2 1211994.8 1752735 877735.4 0 2293741.4 1518118.5 2662852.9 1508816.2 1205057.2 1371971.2 1632868.8 2941036.8 1562106.4 1671794.2 1575691.8 1433881.2 1515913.2 1403785.4 1284620.1 1914108.5 1244924.8 1284466.4 1346947.2 3213695.2 1876543.1 1824007.4 1390642.3 997837.9 0 0 995792 0 1653257.2 1423146.6 1752639.5 1639767.5 1363324.5 1466926.8 4386400.8 1618848.3 1683531 1910609.3 1678482.1 1218808.9 1399189.7 1310129.9 1561674.7 2558736.7 1739189.9 1402044 1772142.4 1404761.4 0 1518172 1580286 4017250 1643771.5 1408901.6 1736116.6 1595016.8 1278861.7 1942440.4 1951147.5 1527431.1 1331364.3 1592474 0 1751785.9 1965070.3 1989978.1 1550760.3 1781389.3 1429483.9 1941776.2 1906834.9 0 951188 0 0 0 0 1433019 938084.7 2500001.9 1217817.6 1464177 1308647.1 996430.9 2093091.9 1533531 1716025.2 1463859.6 1656838 1452203.5 3076424.4 1549875.3 1912895.2 1498583.4 2437301.4 1841525.6 2325095.9 1718286.8 472746.9 1029441.9 1685828.2 2113018 1899542.6 1519628.1 2221231.4 2458167.6 2265641.1 1664687.1 1671096.4 1631702.6 2111476.4 1750748.6 1808382.9 2007357.4 1686646.3 1882359.3 1775334.3 2104410.8 1700447.4 2080235.7 1567071.8 670522.5 604479.1 0 0 422015.6 471989.4 2265653.5 1532461.5 1951816.4 2015532.3 1966248.9 2488743.9 1594210.6 1298972.9 1233785.7 1490708.5 1775472.7 2616894.2 1805264.6 1682674 1822882.4 1875071.1 1515056 1824906.4 1911762.4 2575697 757336.9 0 2015438.3 3668150.5 1862844 1906328 1413796 1548513.9 1872504.2 1067264.7 1807635.3 1630572.5 0 1743918 1716960.2 1578105 1609872.3 1862460.2 1939104.6 1583078.8 1546096.2 395917.1 526939.8 0 1878112.5 494.1688_77.6 C13269 Aspoxicillin M+H Unique NA 494.1688 77.6 3 494.3223_41.7 218709322.4 164039671.8 158619870 161116930.8 178778788.6 116813915.5 167204298 229813395.2 109238129.9 118909829.4 158652280.5 135704485.7 138439934.6 138075122.3 144559094.7 219773118.3 146211563.5 210156467.2 134707415.6 182927205 99256760.9 117100119 175605600.1 165357182.4 138104147.5 164895002.4 167533624.7 107663716 114976623.1 181558009.1 152434461.1 254735669.2 123414798.3 94642427.4 177338745.9 124963305.5 158489882.2 124356451.6 159910824 193103334 115722944 166618380.1 149342569.6 194266151.7 121180108.2 145889387 222106752 158316704.4 157171993.5 156943641.2 193469046.6 191703790.1 166947196 167023668.3 155312060.9 186629697.2 149460082.3 156626977.9 115474789.6 101163502.8 204419679.4 154994106.6 185565205.8 159891526.5 205207124 142864810.5 174220745.2 114969177.3 110262366.8 112807422.4 159413304.6 174157158.4 86078548.7 134992743.4 170769574 178548174.5 159627301.9 94484199.1 228846550.8 121674650.3 158527633.6 112780901.7 119656666.4 136382363.9 154819304.2 160389226.8 146559262.4 113527992.8 122162934.8 117303758.9 203474521.9 156365064.1 155191216.8 141013467.4 144764884.2 240077118.4 207758591.1 161829135.8 169348309.6 190018028.2 169697629.7 145593200.4 149584285.1 131828300.4 199973624.1 197086457.3 147518268.7 144091079.6 236202487 193698698 134403560.8 166976549.1 133865668.4 119029922.6 164581173.9 124936432.5 165888260.5 138450257.9 158500949.2 107752881.7 190375540.6 142882246.7 193326134.6 161004949.7 145864872.4 242624238.6 132405861.8 167054851.5 150417738.1 190307957.6 95062787.9 167174520.6 156067951.2 200401930.6 91969962.6 173410558.3 151068607.7 121223496 108928240.5 249010524.6 157978390.4 138488056.1 177108826.5 151354342.7 166408244.2 244882676.5 150177229.7 154595563.7 162077672.6 207622924.9 179225321.2 166238273.3 155771487.9 115422249.8 125854886.8 115625883.2 196454140.5 167931899.8 143017800.9 226965351.6 162051641.6 181416883.4 239741398.9 133249315.4 159398366.2 165883353.6 132342174 141534407.1 137207566.1 202875989.3 135967148.5 101595592.4 144409794.8 160861436.1 162740828.9 129085825.3 232118999.2 218028087.9 130544620.3 147494648.6 128570236.2 123702976.8 144432481.7 119098768.8 157829120.8 110513049 200864585.8 108938407.1 127777195.9 115856813.5 167768437.5 103354714 192483336 177255735.1 191526799.8 154223578.1 175580725.2 121128308 201620753.1 186674370 166803515.4 164879043.4 154095743.5 146296041 131104496.8 161268214.3 144684107.3 135030150.2 136579929.9 123412831.8 104934133.5 111329236.2 153683949.8 206398488.5 169267139.9 139888313.4 137740810.7 113978308.7 135972651 128001408.4 208214919.7 143944729.9 167423642.7 160259714.6 119761984.2 205920052.6 155877930.6 170347868 107994348.7 111319472.7 120059574.1 105524146.5 153578892.2 110899990.4 193630747 147366647.4 138574916.9 223273740.2 148192928.8 141379165.9 185289116.5 247701011.1 207348429.9 160943926.8 162120293.2 193010386.4 253187089.8 494.3223_41.7 - - - - - 494.3223 41.7 4 494.5927_55.9 0 5032325.8 3891656.9 4520678.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14067511.1 8527634.4 9760385.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3620717.3 5743979.3 15852576.8 12446605.2 10454448.8 12164513.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8468876 0 0 0 0 6637286.1 9859954.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5826247 0 0 0 0 4094202.4 4876143.7 1210706.8 0 4964868 7599231.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9495358 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9808569.1 7612672.8 21816685.7 6398543.5 15350936.6 5477665.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4399084.1 7763082.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11974295.8 20656075.6 9030911.6 2999657.1 15968565.8 7547833.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5770415.4 5286497.5 0 0 0 0 0 0 0 7423625.3 0 0 0 0 0 0 0 0 0 0 0 18433448.8 4566414 5528571 0 494.5927_55.9 - - - - - 494.5927 55.9 4 494.6447_55.9 40133375.8 21097276.7 28900941.9 29667078.7 41020296.9 48541302.3 47796376.1 44650026.9 48104425.7 42455938.2 53375967.5 45074604.7 44985538.5 45889872.6 50250868.6 45910126.1 45841438.9 46777685 50079888 49510588.4 48349818 47436545.7 48371527.3 52815162.5 50476253.4 31236882.8 29836247.3 39804455.1 53268336.6 55743842.3 46859212.6 49935912.3 49255809.6 45076133.2 59226289.9 46804815.6 52169923.2 32349471.9 45808589.4 46855686.7 52270508 47740169.2 50923898.6 43555079.3 43018535.3 54158947.1 48554044.9 44551884.6 28887214.2 21563292.4 18794840 27915492.2 30740056.1 25438822.1 47227700.7 51421165.4 43679647 46275798.9 50498788 48677759.6 51506117 53326348.5 51151499.2 45203322.9 50569931.4 56518975.4 48825516 45701166 56048813.9 53170114.6 49428023.1 46782266.7 42700273.5 50811391.9 30275716.9 29545080.3 48249110.4 51055301.5 47631170.2 50959766.8 48637773 55454091.2 64204148.2 45005726.2 47929140.8 43714413.3 44940278.8 46610971.5 48416396.1 45375926.9 53333538.6 45627766.8 30615410.4 49659909.5 45530091.5 46358664.1 32730004.2 25492634.2 26714205 23216399.4 11179420.4 32376148.3 23834330.8 51367324.5 47414901.3 46199369.7 50254752.3 43315840 47217617 53176436.7 52620795.7 48990568.1 49983753.3 47816597.9 51828186.4 41478161.1 48391353.1 42817251.5 46268536.2 43170104 44691093.8 49434945.2 43600093.4 30579646.1 47249209 41473368 79881935.5 42620296.1 45028612.6 45085747.2 42858003.7 42386809.9 52032162.7 49678296 44449711.9 47808388 44180746.6 0 45921413.7 45285958.6 46532538.6 44761064.9 46938997.2 42526381.6 48477321.9 58973227.7 34483166 45093230.9 38339550.3 13253121.6 35380789.4 20361294.7 42836137.6 46153497.7 46295853 46282911.4 46709413 42472885.5 25433629.6 50098230.6 48940841.3 44173266.4 49003581.5 47298124.1 58591953.1 60471940.1 47354426.2 47382005.6 50044512.8 48101619.6 46966405.5 50571703.4 51534413.3 48279228.5 25077434.1 50823685.8 49066597.2 51496959.7 49252584.9 50735655.9 50962766.6 44833052.6 43074278.6 46257817.9 38309245.4 45647302.1 49476945.4 43288163.4 47759835.6 45629733 41961894.6 46532006.8 39634301.6 44569075.8 46802897.7 48690721.4 47041198.3 25316953.3 25680137.3 0 30931577.1 32099791.5 49717082 53716413.2 51040639.9 51100946.3 53270305.9 50380880.9 49648322.8 52415533.4 50976221.5 51480694.6 49938102.4 50954032.5 49488764.9 51897427.9 46492239 48182582.5 25707601.3 49851622.8 48141565.1 50587457.1 30008572.6 30994138.1 49872817.6 47195533.7 52885209.8 49103169.9 44078106.7 49895813 46659519.6 32029376.4 37694842.5 44253919.9 0 46019843.3 31801729 47881518.6 48208316.9 46903527.8 45605750.7 48190209.2 45741907.4 26894142.1 23005118.5 15654161.8 46337386.7 494.6447_55.9 - - - - - 494.6447 55.9 4 494.6886_52.7 0 0 9677346.2 27172311.7 0 0 0 0 0 6810131.5 7271592.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21426843.7 8289329.8 0 0 0 0 0 0 0 7437830.5 0 0 0 0 0 0 0 0 0 0 0 0 10840166.1 18270167.8 35235882.6 0 32596249.3 20111351.5 0 0 0 0 0 0 0 0 0 3807471.9 0 0 0 0 0 4781779.9 0 0 3989025 0 34352315.9 25169654.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14348944.5 0 0 0 0 13057643.2 14473626.6 17520497.9 19748711.2 23326124 21112957.4 0 0 0 0 0 4855475.4 0 0 0 0 0 0 0 0 0 0 5254888.8 0 0 0 24246520.1 0 0 0 0 0 0 0 6050940.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 39109873.9 22266429.9 17801904 15189118.5 0 0 0 2628822.4 0 0 13409628 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38390975.7 25478744.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2254194.1 0 0 0 0 29584075.3 19515500.8 30227850.6 26666728.8 19073689.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30233847.8 27193302.7 0 0 0 0 0 0 0 22122495.4 0 0 0 0 11790783 0 0 0 0 0 0 29091912.4 16233081.1 15348626.1 0 494.6886_52.7 C18802 Tetrahydrosarcinapterin;H4SPT;5678-Tetrahydrosarcinapterin M+2ACN+2H Unique NA 494.6886 52.7 4 494.8412_59.1 6931743.8 454210.9 2657807.5 3939176.8 11289436 24138897.3 24555401.1 14537585.3 19441676.5 10209089.7 25651213.7 16102435.7 12901159.3 19711621.2 18367440.6 22437439.8 18592783 16033963 14194608.8 10593678.1 10574531.1 21782675.1 25048964.7 25324181.5 19826530.2 3977877.7 4064967.3 9755744.6 20352366 30333562.7 14088699.6 23840208.4 11641993.1 19285679.2 18665346.6 15104603.2 13291695.7 15834316.4 15347939.2 11522423.4 11757439.3 18917870 16104227.9 10623470.9 9112556.9 15553717.1 6414973 6293248.7 3436448.1 4486287.9 0 424759.9 6539838.3 6370356.9 11841851.7 16669246.8 13811825.6 11360450.7 33259029.4 15680173.7 17678756.4 30590017.8 19800930.6 18887964.4 27563064.2 18618852.8 16301822.2 19633322.7 17527553.2 13845480.6 12058436.7 10593144.1 11237409.9 13449480.4 5828357.2 5048412.6 15772182 18307602.3 11113536.6 13373859 11672395.2 24326770 15626760.5 16308921.8 20470247 12353832.9 10325742.6 15183988.6 11718340.4 11740049.7 24820678.1 12094330.7 3632242.7 26698608.9 14696941.3 15553588.6 8543095.3 4399903 3264280 1105343.3 0 3061920 3421154 28348251.9 14409204 16667065.7 13533592.9 6855622.3 21106535.5 19291175.8 24864978.9 18554601.8 14689557 15096009.1 17060700.4 9847944.8 12783259.8 18636209 16031313.5 12476641.4 17925484.5 17091247.2 13076781.3 5620399.2 12723738 9863714.5 33903083.2 16574418.5 17985163.4 16867094.5 14661586.3 9877606 11366775.8 11140126 9495199.9 18918078.7 16369906.2 0 15612693.3 13882119.5 14610212.4 9297713.4 14077861.6 12771441.4 12155977.5 32317883.4 7611838.1 8626588 443896.1 0 11547756.7 2555125.4 20469383 19030619.2 24656356.8 38899712.1 16275448.8 15112336.6 6169471.4 18733038.2 14031582.4 10554833.1 15142961.5 13483289.2 21749423.6 16969524.2 10402617.8 10012755.6 21983459.3 25800009.8 16503373.3 17402244.8 16825587.4 7353221.5 3420901.5 17018491.5 11963124.4 20112089.5 12436347.1 14952388.1 15282129.3 11688409.1 15213084.9 10917841.1 11358111.9 10760804.5 22483261.3 8813101.3 16053691.2 10275867.9 8661743 15434711.4 5549105.8 7689161.1 15990938 17083807.3 10606969.7 8846531 381980 7564986.3 9446617.9 9580711.1 12456100.8 23239251.2 17009701.1 15861938.2 18697263 16336936.4 15176060.2 13356952 13363108.7 18355680.5 11812402.2 14691580.6 12931226.7 17553188.8 12485833.9 14646900.4 11201501.3 14103014.8 11778687.3 14148890.2 10034164.6 10548627.6 12901518.9 12298642.9 18908286.9 16180571.5 14228729.9 12260917 12234843.3 8151044.7 12019651.7 12859260.8 62146923.9 11165947.7 11231487.1 14699831.8 12852954.8 12559979.6 14516043.3 15390078.3 12465392.4 9105148.1 8831058 7341146.8 12215915.6 494.8412_59.1 - - - - - 494.8412 59.1 4 495.0087_48.6 2953944.8 6399558.9 3574498.4 4233991 3504665.3 1939011.6 3478022.4 4098034.1 3575651.1 4453296.3 4147181.1 2112940.8 2247659.5 2554135.2 2528959.4 2972651.3 1204537.4 4287483.7 0 2260531.2 3224755.2 2715229.6 2887854.8 4236904.3 3047640.7 3849666.8 3751043.1 2907787.1 2049165.7 3297899.4 3089531 4001095.6 2583255.9 2500179.3 1146544.3 594834.6 1398969.4 1018720.7 2842913.8 3639025.8 2078132.4 4426322.3 2066632.1 2187358.1 1669433.3 2520995.2 2818524.1 1697467.8 3070456.1 3302268 6636764.1 5835862.6 2352909.5 2053854.9 3233629.5 3065184.6 3196364.9 2935825.4 1717100.8 3984116.7 4969722.9 5277333.6 3268772.4 1256338.7 3617034.7 5552680.3 3264438.8 4169234.7 2282749.7 2316556.7 3385855.4 2943173.6 2527990.7 2214433.9 2932881.9 2572875.7 1557990.4 4050668.7 1711108.5 2566382.8 895622.9 1782619.6 2498672.4 1448657.7 2147268.1 2225347.6 1937122.4 1576074.2 4555739.6 3681160.2 4679899.3 0 3230822.2 1465110.7 3504217.1 3370812.3 3973062.9 3443058.9 3082062.6 5334111 5366820.8 3040864.4 3133289.6 3520947.5 1659950.7 4936830.4 2894521.7 4475748.1 2449342.3 4066225.2 3377348.1 3910792.7 3526067.1 2334079.2 4539469 3587479.3 1452322.6 2029497 0 2609553.3 4091248.8 3753623.1 2042568.4 3261731.8 2555020.7 2584096 2998371.7 2041785 1592823.5 3922742.9 2199406.2 2929962.2 2980031 3794500.8 1805361 1460630.3 1736072.5 0 1881282.9 1384873.3 2725318.8 2440856.9 2677362.7 1192036.3 879197.1 3255325.6 4798562.6 3634058.2 6807579 6084048.5 2362519.4 1186009.9 1844931.4 2488205.8 5747198.5 2596702.3 3244754.1 2476418.8 2952157.9 1546723.8 2725203.2 2904060.3 2074600.9 3579870.6 3969519.2 3424273.3 4494802.9 3157531.1 3256875 2131456.9 1581538.8 2254738.3 5603019.3 4196950.5 2416420.1 1235905.3 2169348.3 2055841.6 3093158.2 3646636.9 3996049.5 2899247.2 2082795.4 2121066.6 3252025.8 2006938.5 2465670.8 0 2517702.4 4171745.2 3509799.6 1729441.6 1911128.7 3307027.4 2401662.3 2298589.5 5354785.1 4653389.4 4939500.5 5279547.3 3186662.8 2994209.5 1802888.3 2536035.1 2816759.1 2164092.8 2435572.9 3011190.2 2600212.9 2703252.8 3578559.6 2992444.3 7000897.2 2417698.9 4151832.4 3932260.2 5296235.9 1594931.7 2109531.6 4049127.7 2801440.9 3539491.4 3619085.7 3011340.3 1880225 3398648.4 1831981.2 5130797 0 2372946.2 1479389.1 2834217.5 1456308.6 3679053.8 0 1101995.9 1592761.5 2222949.5 4385173.3 3236837.7 4663766.1 3161507.9 1416466.7 2908549 2831424.2 4528601.8 1501606.4 495.0087_48.6 C03149 N-Phosphotaurocyamine;Taurocyamine phosphate;N(omega)-Phosphotaurocyamine 2M+H Unique NA 495.0087 48.6 4 495.0598_92.8 0 0 0 0 1136334.2 0 0 0 0 6681054.5 0 6436451.9 1194060.9 0 3188491 2356841.1 4330692.7 974997.4 5846491.6 925797.8 905979.3 963896 1126563.9 985785.5 1129161.4 0 0 0 3905101.8 1158841.5 3110974.9 1185471.9 2632144.5 989999.5 9137863.5 0 5231001.3 0 912321.2 1061510.3 1284053.2 3736196.8 4003975 1093714.7 3713143.8 1187860.1 1148248.5 1364270.9 0 0 0 0 0 0 885013.9 1082252.6 849921.3 3680831.1 2998222 1027127.4 4221178.7 922576 1102412.3 0 791284.5 994826.1 5699714.7 857805 1035540.4 0 6853478.8 829472.2 3998096.5 0 0 0 892337.8 801979 0 844006.4 0 741810.4 7228743.8 4849147.2 2773200.1 3481007.6 3247883.6 814249.4 744119.4 5052695.2 5945130.3 0 578208.8 949338.2 2479558.8 0 5970646.7 0 0 0 0 0 0 0 0 882742.9 836724 722627.1 1070596.4 0 824199.7 810699.6 0 4089229.9 0 777950.7 6516264.1 0 0 4622305.5 4730576.8 0 2369397.5 0 3263850.2 757861.2 0 0 0 682217.4 793519.9 637771.6 6127176.4 0 0 0 0 0 0 746053.1 3066521.7 0 0 0 0 0 0 0 0 0 0 0 0 331302.1 570919.5 0 507022.3 7223055.6 546041.8 3551479.4 480892.5 2254652.3 497039.7 2345299.9 3008216.8 0 0 3073382.2 0 413432.1 5535237.7 0 2718414.1 0 0 0 0 0 0 0 5606615.1 0 0 0 0 0 0 0 0 3446744.6 2920577.8 0 0 0 0 0 0 0 0 0 0 0 3815277.6 2256853 0 0 0 0 0 0 0 0 7290259.8 0 0 2621881.9 0 0 0 0 0 0 0 0 0 0 0 5328770.2 4501095 0 0 0 0 0 0 0 0 0 4971535.2 0 0 214489.6 0 0 0 0 0 495.0598_92.8 C00018;C06622;C06626;C10593;C11909;C11922;C11927;C11928;C11932;C12278;C17092;C18029;C19688;C19698 Pyridoxal phosphate;Pyridoxal 5-phosphate;Pyridoxal 5-phosphate;PLP;dTDP-4-oxo-26-dideoxy-L-allose;4-Ketoanhydrochlortetracycline;4-Ketoanhydro-7-chlorotetracycline;4-Oxoanhydrochlortetracycline;4-Dedimethylamine-4-oxo-anhydro-7-Cl-tetracycline;Exserohilone;dTDP-3-oxo-46-dideoxy-D-glucose;dTDP-3-oxo-46-dideoxy-alpha-D-glucose;dTDP-3-dehydro-46-dideoxy-alpha-D-glucopyranose;dTDP-4-oxo-26-dideoxy-D-glucose;dTDP-4-oxo-26-dideoxy-alpha-D-glucose;dTDP-4-dehydro-26-dideoxy-alpha-D-glucose;dTDP-4-keto-26-dideoxy-D-glucose;dTDP-4-oxo-26-dideoxy-L-mannose;dTDP-4-oxo-26-dideoxy-D-allose;dTDP-26-dideoxy-L-erythro-hexos-3-ulose;dTDP 1-ester with 26-dideoxy-L-erythro-hexopyranos-3-ulose;Copper gluconate;Clionamide;dTDP-3-oxo-26-dideoxy-D-glucose;dTDP-(26-dideoxy-alpha-D-erythro-hexopyranos-3-ulos-1-yl) ester;2-Imino-3-(7-chloroindol-3-yl)propanoate;7-Chlorodehydrotryptophan;34-Bis(7-chloroindol-3-yl)pyrrole-25-dicarboxylate;Dichlorochromopyrrolate 2M+H;M+H-2H2O;M+ACN+Na;M+2Na-H;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+ACN+H;M+ACN+Na;M+H-2H2O;2M+Na;M+ACN+H Multiple InChIKey=NGVDGCNFYWLIFO-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 495.0598 92.8 4;4;4;4;4;4;4;4;4;4;4;4;4;4 495.1335_78.2 2598511.4 441017.9 813688.9 898786.5 2177073.6 2783163.2 3080048.5 2613661 2791978.2 0 1511403.1 2794232.4 1671978.2 1633241.1 2312633.6 1758286.8 2377894.9 2387839.6 2314480.9 4039139.1 2670024.6 2881207.5 1893127.2 1898651.8 2532629.7 538304.7 445199.4 2128328.7 4100440.8 759624.7 2018139.6 1967826.3 1108755.2 2076942.5 3854064 1527366 1243570 2231428.1 2045897.6 1570886.7 1259865.7 3613614.6 1440460.4 1955443.3 1831991.1 2234607.9 1753837.9 1346287.6 347828.7 938231.1 170304.4 1076479.1 1242433.8 962856.9 1155923.9 2079167.4 1689577.5 1788574.7 1560050.3 2583999.8 2898664.4 1362272.9 2322658.6 1630954.4 3855089.9 3347545.6 3639360.6 2145084.6 1670019.6 2901690 1218164.2 2322466.4 1570590.8 4504768.6 1268087 4700381.7 1920745.8 3044750.5 2261025.3 2057600.3 1532044.1 3030370.9 4533713.9 1456593.1 1582493.3 2375078.3 1424328.8 1794388.8 1843079.5 1287364.2 2483514.3 1253569.4 1607456.8 1814013.6 991095.6 2117379.8 1951879.3 1010773.2 538618 0 133109.4 0 787133.5 1610298.2 2751445.5 2160254.3 3173805.3 1579769.5 1956618.2 3024958.8 2827879.8 2261668.4 2780189.8 3143101.5 2636805.5 1596083.7 1680658.1 1089041.5 1248722 2084306.7 1532292.8 1673507.2 1805406.7 713242.7 1746715.9 2050002.2 6497062.1 2189275.5 1037280.4 1619416.9 1485861.8 1158807.6 1993622.7 2655039.8 1367213.1 1435445.4 1650674.6 0 2171954.8 1867415.8 1721091.6 1660566.3 2492198.5 1439177.4 2137695.7 2640886.9 1407447.1 1104612.5 3150364.5 0 2626296.6 0 1432293.5 962159 5916812.5 1390781.4 2271601.2 1309408.8 706687.9 2523686.3 2039894.8 2161142.4 1493208.2 1201422.9 1917820.1 3628653.4 2165916.8 1712213.8 2022126.7 2257987.9 1287178.2 2485543.3 1820527.2 0 0 1203812 1439415.7 4460650.8 1796328.9 3886102.3 1785497.3 1673745.8 1558737.8 1252146.6 1925401.8 1527725 2289860.8 1755436.5 2308173 1492006.9 1575441 1022964.7 1377094.9 2042171 1701799.4 1885987 1363808.3 941769.6 0 415466.9 0 0 2233660.9 1415210 2596428.9 2600376.3 2691816 3429123.4 2371491 1165063.8 2896759.9 2487019.2 5108319.7 4035416.4 2160311.1 2557629 3182967.5 1816815.8 1452941.3 1972764.7 1739395.7 2921084 623574.1 0 1005458.4 2293901.3 1646781.7 1753446.2 1361137.7 1741781 1727308 1398936.1 1735269 1028782 0 1710652.1 1515245.3 1853380.5 867160 2111171.7 1491506.7 1739081.5 1400243.7 305679.7 445263.5 0 2392491.1 495.1335_78.2 C10492;C11162 Salvianolic acid A;5-Methoxyhydnocarpin-D M+H;M+H Multiple NA;NA 495.1335 78.2 3;3 495.3275_41.6 55441785.1 44164344.6 41832235.1 40452842.1 47431073.1 33915869.9 41542560.6 57635845.9 26361317.4 32730192.5 45694684.3 33563274.4 37777612.6 38810332.7 36637730.6 56137588.1 40276497.1 58495941.3 31866689.9 47941086.7 25296412.8 27050074.3 42564984.4 47109574.9 34675312.2 42971936.2 41411513.4 24519714.8 26888751 53071525.9 41273744.6 69903895.4 32841348.3 31499048.8 47726141.9 29910082.5 42756003.1 32353621.1 43319503.9 52632048.7 30011591.4 43764604.4 38470357.1 51204445 36617258.5 39577997.4 55912721.1 39776715.9 39762645.2 38803296 48006123.5 50621112 42699194 41931745.2 38250487.9 47617598.2 38496869.1 39837144.8 36789068.3 25763712.7 53534651.7 40683649 50473690.4 39152665.1 54600065.5 36391649.9 49683412.8 29862145 27753173.5 33768703 46607282.3 54729284.2 24883167.1 34974482.9 45629019 45121875.5 41338900.1 24098768.3 63935456.3 34269270.8 45982168.1 28977031 35504276.4 37530482.8 39274409.6 27388241.4 36585630.9 30398113.4 30583957.2 28368196 57652164.9 39723268.4 31244974 35790345.1 38590851.7 57744719.1 51258290.3 41657235.1 43701565.8 49918586.2 42895477.6 38495375.8 37699069.2 33624025.2 50793897.8 48126357.2 36236563.4 40674223.8 65038320.8 51370197.8 43033564.8 42963898.5 33588601.1 29935840.7 47807434.5 32291853.7 41154427.3 44377335.2 40898035.8 26471915.8 47602280 55968548.8 52924674.4 42759259.3 34444847.7 61017269.6 49467123.1 41166197.8 40669822.1 47458429.2 25792287.9 40268340.8 46720796.5 54039511.4 25839533.4 45632611.3 40154373.3 27918027.9 25718326.2 61968949.3 36782316 33752253.7 46382421.1 38311472.9 43914119.3 63434954.4 37348576.1 38985831.3 42021698.2 53801895 46256431 42027742.7 37218330.4 29960766.3 32038620.5 28331438.7 51278824.6 44094385.6 37357213.4 59349120.5 42082347 47734791.8 61900994.6 35038025.3 43575863.4 40139308.8 34106662.1 37693302.8 32656216.9 52900956.9 33760709.2 25907776.4 36909829.6 41033043.5 44423906.1 33291675 60119773.6 58037550.5 34808569.1 41752925.4 31032143.7 33428460.8 41401786.8 32586764.5 42099455.8 27439406 54833551.7 26656106.5 33539108.4 31329555.6 49927732.1 25546876.9 47707992.1 46543201.6 49779222.8 40530751.1 46087217.4 31605495.9 53318563.2 48384031.7 42936807.4 43021837.7 39890907.6 41919425.9 41525952.7 39173062.4 42672424.3 29536790.1 31846032.2 24943075.7 30499905.3 36760975.6 43051469 54437433 41932085.3 37755128 31962418.7 34723255.6 34600120.2 29826937 56962180.3 43637072.7 44059710.8 44172598.8 28695865 52515402.7 41797079.1 43665388.9 28376504.6 28668169.2 30657961.3 21591800.3 38890535.9 27983846.9 37779242.5 39441833 33811163.1 59714209.7 45177344 40150707.1 50890366.8 62901642.3 52386979.7 44709721.7 43072021.3 48828974.8 64519380.1 495.3275_41.6 C08829;C16874 Makisterone B;Makisterone A M+H;M+H Multiple NA;NA 495.3275 41.6 3;3 495.4034_25.9 0 0 0 0 3103901.8 7611661.3 4826047.1 5476030 5993135.8 7928575.1 0 6935227.3 0 0 5330462.6 3160626 3039420.6 0 4896414.1 0 5389316.5 8761401.8 3985457.1 0 2976014.4 0 0 8431878.7 10010184.7 0 2593167.6 5639460.6 5331923.7 0 0 3921691.1 0 2627166.6 5523770.4 0 3159791.7 18500537.5 8591921.6 0 4975962.7 6484090.7 0 4872756.6 0 0 0 0 0 0 2203021.3 5432137.6 4815031.6 4897521.1 0 6649275.8 0 5682236.7 6670460.2 2891397.5 0 7419963.8 0 4240535.7 7014855.3 4090595.2 0 0 3643451.5 0 0 0 658772.3 4276534.5 11188276 6811247.2 4039649.8 4380494 1968423.9 0 6896666.9 0 7077784.8 0 4594537.4 0 0 0 0 0 3077686.4 13227803.6 12277131.7 0 0 0 0 0 0 3124156.9 10857242.1 5710270.7 3954531.9 0 10548190.3 6389550.3 0 5537354.9 4826822.5 1904104 9591460.6 0 5744009.9 0 4600971.5 10928454.3 1690038.5 0 0 0 6331988.7 5029157.6 0 4607257.8 4786241.1 3159402.7 2464833.5 10386111.5 0 0 3242363.3 0 2421009.8 0 9124898.8 5976446.5 3665871.8 3658494.2 2491937.7 0 6409424.3 7760664.9 0 0 0 0 0 0 11170928.6 0 4018204.5 0 3703824.9 4938566.9 4943608.2 3518610.3 6200384.9 3806109.9 4069700.3 5946597 0 8059011 4550783.7 3708267.7 11117532.2 2936718.7 3916249.4 3353397.2 5724898.2 0 0 0 6578114.9 0 3524294.2 0 13178421.9 0 0 0 0 0 0 3339157.2 0 2923290.2 0 0 14275129.9 3724387.2 0 0 0 0 0 0 0 0 5665202.9 11011690.8 7739821.1 5777894.4 7524927.1 2743135.4 6148190.1 6426505.8 3809526.5 5185529.4 6428571.6 3650444.7 6217887.8 3257261.9 12800830.3 0 2670292.3 11362341.4 10968043 0 0 0 8902873.4 5353307.3 0 4183316.6 3183934.7 5958639 5112835.4 5028196.2 565828 3439372.9 0 3230142 2009744.1 0 0 4049100.7 0 9004504.3 4559217.3 0 0 0 1406272.4 495.4034_25.9 - - - - - 495.4034 25.9 4 495.8171_50.2 0 0 0 0 0 0 0 0 0 309079.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1975298 0 0 1229401.6 0 2453530.5 0 0 0 0 0 5097000.8 0 0 0 1769763.8 0 0 0 0 0 0 0 0 0 0 0 0 0 1961466.6 0 0 2569293.6 0 0 0 4214593.3 0 2070810.6 0 2134074.5 2226250.5 0 0 0 0 0 0 0 0 0 6225430.2 0 0 3302095.3 0 0 0 365906.2 0 1576039.8 0 0 0 776069.7 0 1083318.8 0 813794.6 0 0 0 0 0 0 0 0 0 2286511.4 1338903.1 0 7933210.8 0 1726782.1 1217440.2 1681137.4 2221259.9 0 0 1514044.6 0 2046081.2 2253249 2464792.9 2364613.6 0 1202896.1 1462042 0 0 1828482.2 2185744.8 0 1431676.9 0 2675750.9 0 6155565.4 0 0 0 0 0 1060494.9 0 1216621 5492735.4 2328240.4 0 0 0 0 0 0 0 1588785.9 0 0 1100335 908639.2 1205892.8 3427298.4 0 5492361.6 0 1323976.1 0 0 100017.1 1679710.8 0 0 0 0 0 0 0 0 0 0 2296689.3 0 0 0 3792196.4 0 0 1659479.3 2026341.2 0 2698466.5 0 0 0 0 942658.5 3726619.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1763804.3 0 0 0 0 6280122.9 843148.7 1267002.1 0 3286959.5 0 0 1437482.6 1231504.2 3727225.9 0 0 2140736.8 0 2370676.4 4233021.3 0 0 404761.9 1541940.9 0 0 1595756.7 0 2752501.4 0 0 0 0 417187.6 495.8171_50.2 - - - - - 495.8171 50.2 4 495.8793_49.7 1717111.3 4676206.7 3706701.1 4043624.3 2926415.6 2239938 3144162.8 1446003 1906345.8 1114031.5 3128058.2 2001008.5 2090015 1853619.5 2282087.2 1959942.6 1223181.6 2435387.7 1429529.1 2281558 1528242.6 1979994.7 1957634.7 1971569.4 2926252.9 3605837.3 4008853.2 2485480.5 687366.9 2259007 2456709 1885061.4 3052351.6 1113409.7 0 1881620 2728386.2 2044028.2 2564496.3 1995132.1 2279456.7 2497084.7 3008768.2 1915664.7 1065324.5 2054493.7 4367890.4 1863645 3266036.3 3270538.8 4637269.6 2977033.8 2069589 1555611.5 3607881 2300125.7 2566506.1 1932602.2 1579545.2 2130749.9 1607841.1 2704314.5 2488461.6 1150545.7 7013478.1 1636485.6 2201884.6 2556176.2 2504775 2111383.3 2245073.3 3114313.7 2342606.9 1850557.3 2217853 1980610.2 0 2034326.2 1929310.8 3743868.8 2178428.1 0 0 2001925.7 2637259.1 2246038.4 1230123.4 1971264.3 2488398.2 3222050.6 3059983.1 2295530.9 2937913.7 1748505.8 1691374.2 1987316.3 1568157.4 3247533.2 3058735.2 3767953.9 4029939.6 3434178.2 3459654.1 3608888.8 1890744.1 1990101.9 2399228.5 1690098.6 2897532.9 0 2580951.2 0 1962995.2 1560502 2507943.1 4181593.1 2706554.4 1357482.2 0 1692062.2 1398508.4 2503702.5 0 3472610.8 1815818.5 2156304 0 2143773.2 1425573.1 5542205.9 2639525.2 1712851.2 1555983.8 0 2364857.1 0 2166951.1 0 2013815.5 1593749.3 2253856.5 789732.6 1727430.7 1667144.4 2209305.7 0 3078272.9 2207764.2 2833717.2 3370855.4 2930008.3 2195236.9 2232587.9 0 6334530 2557525.2 2394847.2 1695658.4 2481018.9 1152420.4 1687100.2 1761917.8 2367308.5 2210922.9 2361575.7 0 1836013.2 925489.4 2226772 4146110.5 1435363.1 2064234.2 2824166.5 3185110.8 3028477.1 1976266.5 3563807.4 2092409.8 0 2407441.4 3222243.3 2181429.3 3430211.7 2242699.9 1759856.7 1548349.8 0 2200737.8 0 2318123 3552853.7 0 1302498.1 1460285.3 0 1786506.4 2935545.7 2804835.3 2909425.5 3836418.9 3201526.4 3178212.7 1855095 0 2595504.4 0 2279827.9 0 2650034.3 2795275 2235836 2646887.2 5377700.6 2687633.3 2644796.3 2070678.9 2296427 4787648.9 1996240.6 2065229.3 2566408.6 2188704.5 3275223.9 2256714.9 1710032.7 894160.4 923093 2323425.9 2233377.7 1932131.4 701086 2710445.1 1078232.7 2381134.1 0 1236979.4 1850266.4 1190946.4 2467991.8 1945906.3 2088944.8 2161597.8 3459649.4 3372889.5 3229247.5 3695904.6 1563766.2 495.8793_49.7 - - - - - 495.8793 49.7 4 496.0863_70.3 458896.9 1061302.4 1065603.3 1049958.4 0 0 0 599258.1 0 0 2358073.1 0 0 0 669238.6 0 0 625728.2 1497952.3 463310.4 0 0 184029.3 1319761.6 0 1180782 1123166 1133231.9 0 2471620.4 737497 1167882.3 1700304.1 0 0 1256379.2 1147031.5 0 493087.2 0 0 0 0 0 0 476728.7 0 0 1152540.4 1033232.5 1233962.1 0 0 1042987.8 646071.2 841599.6 604069.2 0 1057034.1 1261362.9 1190073.5 2953847 891269.3 697708.7 1213703 962082.5 0 754244 1245678.2 994420.1 2587315.2 628898.6 607098.3 0 1074821.2 0 0 1120426.8 0 901784.8 980598.2 713554.1 933632 681584.7 900987 0 894947.7 874045.5 963744.5 0 870596.1 691602.9 915063.7 859921.2 851684.4 685673 0 1481248.8 994877.4 3293939.6 1451048.5 1213941.6 1055457.6 533997.9 794938.2 876255.7 1043439.2 0 0 1672074.9 775566.1 0 0 657932.8 1805002.9 0 647155 1108142.2 0 766157.2 0 1574702.1 832041.3 1169423.2 588314 567576.8 0 689500.3 1205608.8 1168978.9 0 963262.3 806782 975703 0 902940.5 931290.7 3410500.3 686716.6 0 0 0 670213.6 462979.5 508769.9 1380070.3 1501918.8 1511883.9 2357201.2 764070 2340017.8 0 0 0 0 0 0 0 0 0 0 0 798693.7 0 675710 0 0 0 1633496.5 914414.4 0 837711.1 0 1369902.3 0 633293.3 1080723.5 0 507644.8 0 2002589.6 0 0 0 1337681.5 934043.4 0 535028.8 717840.4 395685.8 0 1616783 0 1779632.1 554426 623318.9 1378151.1 1075765.8 1629378.4 1764715.9 973204.6 1018434.6 1188867.6 1548797.1 1520171.4 1211686.4 819451.4 2041996.4 675332.2 0 488689 325479.3 1004927.6 582718 1978595.6 1149382.3 695744.9 1213003.9 0 838517.4 580523.9 1429206.2 1510155 1338814.4 1832107.5 1101553.9 0 1577713 0 786584 0 1113506.5 0 171531.4 0 0 0 1302368.4 1326552.6 0 0 62752.5 200502.2 2291672.5 838454 1316159.1 0 496.0863_70.3 C05692;C10226;C11910;C12443;C18030;C18092;C18299 Se-Adenosyl-L-selenohomocysteine;Se-Adenosylselenohomocysteine;Fucofuroeckol B;dTDP-3-amino-346-trideoxy-D-glucose;dTDP-3-amino-346-trideoxy-alpha-D-glucose;dTDP-beta-L-daunosamine;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;4-Aminoanhydrochlortetracycline;4-Aminoanhydro-7-chlorotetracycline M+ACN+Na;M+NH4;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+ACN+Na Multiple InChIKey=UVSMMLABJBJNGH-WWJIDFMMSA-N;NA;NA;NA;NA;NA;NA 496.0863 70.3 4;4;4;4;4;4;4 496.137_41 11475092.2 13077258.4 12942871.2 15286705.4 7752898.2 6530014.3 7314859 9040362.5 6710952.8 8435218.2 7574500 9134457.4 6156767.6 8506770.2 6221679.8 9317262.1 7799484.4 7130131.2 7170728.4 7298208.7 6001502.6 5697419.2 6537123.6 5793145.4 7888411.3 13200014.7 12597255.8 10428119.9 5555933.6 7869025.7 6154687.7 6740024.2 4926078.6 5898277.7 7761164.9 5269397.3 4067946.1 4938606.8 7553048.8 7920103.2 6135550 8553439.6 6544250.2 7447496.1 10072878.7 7221308.9 9268873.2 8594462.4 11482633 12029244.2 11716579.4 9856424.5 11152978.6 11305383.7 6034278 8715221.9 5963329.8 5617741.1 5552634.4 4123460 12559157.5 5803577.6 9442065.4 5818529.5 7499517.8 6531484 8035351.8 5474470.7 4097362.3 5236580.1 5289531.8 7546798 6439327.3 7998450.2 12601128.7 12576838.8 7801801.2 5315519 8908891.3 5238461 9223266.5 5891484.7 9610929.5 6774482.7 7711343.3 8155863.2 6984024.2 8750453.6 5416228.8 6326630.4 8836058.8 8774371.8 6228283 9293010.1 6631907.8 10596143.8 8587196.8 13728091.3 13147510.9 11292030.8 11245519.5 12546492.6 13172731.2 6473990 6409133.2 7032399.7 8171686.3 6641358.4 10393995.9 8720614.3 6807833.1 7045063.3 5206682.6 8128227.4 7570022.7 7608578.5 8414160.8 7828304.4 7283432.9 6248562.4 9289372.8 6586261.9 7850658 14027662.4 6986673.6 9746385.2 12369526.5 6618274.3 5557978.3 6634751.2 5734152.1 8406842.7 8799964.9 6509315.9 4521974.4 9468212.6 5703849.8 5332624.1 5640089.7 8850286.7 7198079.3 7819675.1 12638388.8 8163077 7794631 10907604.4 13549000.1 14012835.8 11318742.1 13015009.1 14592060.8 11567181.1 7127153.5 7322800 5646454.8 7187962.8 7210113.5 7839999.6 6510719 8113144.4 7701359.4 7165148.2 7147062.4 5004514.6 9748299.5 6968747.2 5689605.4 6746378.4 5900989.8 7245519.8 5745608.6 5505885.4 7352765.2 12419076.7 11582174.9 14131733.8 5920387.7 9160776.2 7666757.6 6513857.5 5454742.4 7409356.2 6519961.6 9428246.1 9257148.2 5643546.7 8669277.5 5300153 8300887.9 6282803.6 7470813.6 5724257.2 9907737 8894193.1 9434134.6 6448936.4 13945040 12245695.2 13254789.5 10841540.3 11690270.5 12889424.2 7716340.8 7596085.2 7722843.4 8923354.9 7551164.1 6164289.4 6299752.4 4632737.4 7580618.6 6193625.9 7539942.1 8870380.4 7297927.6 7928007.4 6186968 8622555.8 10849351.9 7545672.1 9003578 6946978 12089640.1 13866766.4 5064142.2 7402348.2 7017173.8 7037578.4 5422609.7 7728400.8 6896266.2 9763023.4 7673613.9 5472631.3 18199749.4 6471837.5 5325284.4 5435834.2 6487932.5 5586840.7 8037166.9 8419700 6743041.1 10039295.9 11970872.4 9634865.7 6763046.2 496.137_41 - - - - - 496.137 41 4 496.3224_41.1 0 0 0 0 0 0 2890804.8 0 0 0 0 0 0 0 0 0 0 0 0 0 3254288.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7917843.2 3838161.2 3000794.7 0 0 4014361.6 3128002.1 0 0 0 0 0 6008472.3 0 3381294.8 2846060.3 2542847.9 0 0 0 0 0 0 0 0 3146359.4 0 0 0 0 0 0 0 0 0 0 0 0 0 6560715.9 0 6647694 0 2708327.1 0 5559766.4 3187383.5 0 2349603.1 9080504.8 3599546.7 3730316.4 3417782.1 0 6089861.3 0 0 4462163 0 0 5319334.1 0 0 0 0 0 0 0 0 2970218.9 0 0 0 0 0 0 0 0 0 0 0 3750226.9 3177525.3 4507637.5 0 6441679 0 4040888.6 0 1075330.9 0 0 0 0 5384233.4 4133801.3 0 0 3270639.5 0 0 5731754.2 0 0 4588694.7 4641494.8 0 7800286.6 4661989.8 9098078.4 5891138.3 3801815.9 0 0 0 0 4051401.7 0 3810114.9 2832759.4 0 0 0 0 2270293.1 0 3511454.1 0 0 0 0 4970019.9 0 0 0 0 0 0 0 0 0 0 2932034.8 0 2356541.4 0 0 0 0 0 0 0 3525177.6 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 6168763.6 0 0 0 3162961 3080999.1 0 2668638 2778132.4 0 0 0 0 7595027.2 0 0 3956038 0 0 0 0 7764353.4 496.3224_41.1 - - - - - 496.3224 41.1 4 496.3313_41.2 0 12987846.7 0 0 3995614.3 2133366.3 0 0 0 5002987.6 4360560.1 0 4075635 0 0 4400362 5134606.5 0 1688516.7 7588272.1 0 4826155.1 3791588 6952581 2721507.1 0 0 0 0 0 0 0 5645650.9 0 0 0 5171610.6 2916398.2 0 0 8156117.6 0 0 0 0 8287677.3 0 0 0 7045241.6 0 9655537.5 12342678.1 0 0 0 0 0 4087615.9 3299207.5 0 0 0 0 0 4153995.7 0 2741751.4 4694989 5192853.4 1775578.3 6480569.2 2502951.4 1801859.4 9944293 0 4784745.2 5517900.4 6668325.2 3798490.1 0 4008014.2 0 4728636.3 0 8679237.3 0 0 2814147.9 0 0 0 0 0 6604054.2 0 12379883.6 0 0 0 10673089.4 0 0 14611736.7 6639087.2 6780654.6 0 0 3293948.6 7411755.7 0 3274662.1 2797821.3 9606888.2 3685953.1 0 4945436 4589026.9 4165076.3 8059497.6 2177123.4 1911836.5 0 0 0 8549824.7 0 0 0 0 0 0 6600560 5653682.9 0 0 0 0 6496475.1 0 0 8632010.3 0 3620739.5 3549794.3 0 0 0 0 0 0 0 0 5748342.2 3680054.3 5133244.9 8259290.4 0 5395654.5 0 0 0 15278075.1 3326472.9 0 0 7545753.2 0 10479111.6 5143432.3 6939615.8 3622206.6 0 0 0 7267078.6 0 4660841.4 0 2625323.1 0 2327531.1 3676483.8 0 5571795.4 0 0 0 0 0 0 0 0 0 0 1685054.4 0 0 4377257.1 4415970.9 0 0 0 5976345.7 1762511.4 2906742.7 6634639.9 4396909.3 3290387.7 2186154.8 4300821.6 8045072.8 0 3884431.1 5954059.6 4024200.6 2489528.6 4207892.7 5668124.1 4692874.7 4748418.4 9081178.3 9245155.7 18651715.4 4757439.7 0 6863671.6 8182004.1 3483459.6 0 0 5126420.2 0 0 0 4536139.1 3948739.6 8897664.7 0 7295329.9 7420854.6 0 0 0 0 0 0 496.3313_41.2 - - - - - 496.3313 41.2 4 496.3396_42.4 4935156882 6497809224 7183750481 7513979611 4180190057 3874314062 3960951390 5217893263 4062255968 5176437228 4550998220 4475979323 3595879201 4380731123 3916282347 5340622548 4538425182 4579798690 5025277482 4516844651 3947218482 4466547424 4226231706 3834810507 4332030819 7782623991 7840494071 4096801185 4304732869 5781048417 4669630758 6055373023 4072837346 3645976860 5674981952 4199142466 3727597109 3708513183 5234905117 5202561774 4438929119 5777039595 4198822730 4917422110 5463704125 4073777186 5463620090 5378590355 7208859009 7254533525 7441125227 7010595706 7190812995 7313656249 4039681425 5602984287 4156522396 4100145500 3474365410 3200588710 5131316256 4077000838 5772897315 4162128204 5232026290 4363201616 5446138722 3742929761 3238305624 3864232300 4142854539 4372200028 3705408361 4725626908 7354077565 7484146647 4249445200 3949731281 5364161517 3855435768 5856915484 3730342949 6113278714 4066098571 5035136805 5102436112 4905650124 5866008310 3718185851 4087531048 5211608205 5685655837 3847412730 5181351258 4191334718 5669725611 4795763477 6848753386 7159344858 6587890054 6963398592 7216613994 7471155341 3685965801 4455289571 4221508569 4522634279 4171297046 5225785830 4702951438 3950879222 4272184236 3628903867 4927867125 4712531371 4628529998 4377562186 4400124028 4606234189 4029930321 5986192945 4365119304 5242348277 7988802134 4716732289 6087018956 5939875207 4472956132 4384844049 4602483361 3792635133 4294719666 5030653462 4965970122 3549155133 4659261409 4706649459 3927900482 4178920793 5516596693 4332604302 4848712281 5603643117 4846336730 4682661600 6423279678 7903071399 7995773808 6836796483 7754218534 8358313818 7106892107 4483906395 4703212839 3585408860 4221143490 4422099278 4100169506 3686253783 5182442942 4816998642 5117975582 4667831496 3322033923 5392274841 4982644947 3848049240 4248303767 3823944717 4698276510 3670505785 3778545955 4276969747 7484286918 7118581454 5656000717 4436816085 4979277809 5125636591 4534445312 3596814197 4070048755 4202381413 5093734836 5058566316 3857562466 5954637788 3903302363 5124125736 4137155246 4975900158 3742661569 5098748714 5265731807 5572259497 4870052095 7865555463 5617551168 7088922512 6857847976 7457924713 7507073847 4805147825 3776104058 4114499106 4924584787 4044479223 4129645958 3763635973 3523249893 4181290393 4408782522 4603695260 4981777266 4390882355 4547919598 3594401469 4893830040 4344412678 3830742101 4965531173 4077012485 7397784004 7172476060 2978887523 4813118486 5222600971 4509856722 3390149649 5275211974 4981470311 4891368213 4918537554 3535753805 6120176511 4703624824 3957296280 5238514027 4392266746 4271393310 5382216533 5942883530 4851220633 7175458735 7306557581 6962233782 6092613309 496.3396_42.4 - - - - - 496.3396 42.4 4 496.5414_41 8661011.6 25502782.3 0 27836242.6 7491845.5 6627083.6 7763365.2 9337017.2 6681734.5 8548883.7 7478660.1 6805934.3 6149124.7 6862017.1 7452996 9195474.4 7844083.4 8525515.9 7381715.3 7869140.4 6223440.7 5945684.1 6450870.6 6926862.3 6352667.3 9932948.8 12966906.5 8562508.4 6169102.7 8425196.5 6613163.1 8827380.1 5540328.9 5477327.2 7735437.9 5613245.5 5601790.1 5622714.1 7631508.1 7463743.9 6097159.6 9386172 6415309.3 8294063 7998505.2 6834818.1 9109805.4 9059353.6 10630312.5 11699111.2 12243228.6 21779891.8 10678845 18137575.9 5904223 8223928 6235826.6 5701022.7 5304231 4907579.1 7040045 5891468.3 8711037.6 5821472.1 7330998.8 6313314.7 7720842 5922329.9 5022972.1 5775209.4 6339957.6 6958425.1 5593115.5 7329366.8 20955573.6 23673101.1 6242903.8 5434033.5 8545002.8 5912680.4 8263814.7 5551314.9 8494459.7 6364243.2 7396178.3 6798602.5 6672579.2 8495631.1 5351610.1 6578785.9 7354275.4 8345099.4 10910954.1 8202466.6 7050129.1 9532912.5 7812472.2 10395469.1 11386106.7 11704288.1 14703246.8 12435825 14455259.7 6344101.8 7343187.3 6058086.7 7662101.6 7129099.3 11192316.6 9482112.5 7987088.9 6118369.5 6179433.2 8438458.2 8558075.1 6973423 8390808 7191920.1 8448774.7 6427790.4 9212706.6 5531108.6 9109534.1 16436230.6 7442696.8 9983185.2 9611242.9 6641855.6 5259369.3 5791693.2 4754166.8 6108457.4 6699928.8 5745081.2 3898346.3 5997913.4 6509856.3 5964856.8 4468287.9 9685515.6 6554012.7 7866778 9642719.9 7962072.2 7179054.5 11824182.9 14777739.5 16231235.2 25258230.7 18693440.3 16467611.3 15473921.7 7582709.3 7544360.4 9653447.5 5888364.7 7298300.3 6338836.5 9668424.9 9179726.3 7193981.2 8785898.9 6948566.9 4060212.9 9710920.1 8372432.3 7985672.1 6199230.9 4770021.2 6749033.1 4796121.7 5720321.2 7214804.6 0 0 10790930.4 6896218.4 8269918.4 8261186.5 6739137.5 4296344.9 4769903 6390735.2 8330959.8 8201584.4 5044953.3 9679229.5 7002270.5 9444434.7 7091613.4 7579714.1 5550043.8 8525531.2 8605397.1 9721740.5 7906707.9 0 0 27231166.6 0 13839814 9836964.2 8139880.4 6351423.4 6412325.2 8698223.6 6875191 8110335.3 5965809.4 5665199.5 8081010.5 6165225.4 7879459 9617822.9 7304195.4 8190962.1 5843269.9 8489871 8339252.8 7117609.6 8769972.4 7032066.3 23983041.2 11183407.7 4616490.5 6886993.7 7877931.9 6240254.2 4995714.8 7273290.4 7442765.5 10522361.8 7305287.6 5305566.3 25222955 6759554 5364382.2 6465140.1 5869165.7 5955337.3 6983370.7 8457635.3 6707397.2 18360305.5 10870933.8 0 8850105.7 496.5414_41 - - - - - 496.5414 41 4 496.6424_56 0 5061220.3 8077774 0 11172450.5 12877611.5 12786905.9 0 12138265.8 13372826.4 0 12728879.6 12708706.9 0 0 11608214.1 0 13727836.9 0 12672580.7 12448974.4 11421213.3 12595005.7 13098270.4 0 9231417.6 8907467.2 11782130.9 0 12510010.7 12228616.5 0 13395884.4 0 19647407.8 11601569.5 0 11900777.7 13181331.1 0 14289720.3 0 15157205.1 11342964.9 11529409.8 0 11334434.4 11632082.7 0 0 0 0 9781890.9 0 13945757.5 12747822.2 0 0 14096319.1 13795273.9 0 13617574.7 0 11597721.3 15149591.8 15076400 13635856.3 12177943.9 0 15287831.6 0 0 11174485.2 13091987 9910624.9 0 11710216.7 0 11900198.9 13706325.3 13143407 0 16731018.6 0 0 11621615.8 12439407.4 0 12180902.1 11918000.5 0 0 10384078.2 0 0 11557383.6 12177295.6 0 0 3454012.4 0 0 9030675.2 0 0 13059163.2 12382746.8 11741323.1 11746722.2 15978546.9 0 0 16005413.1 12743039.7 0 11624572.4 11888962.1 10266535.7 12714605.8 0 0 0 0 0 0 11644941.4 0 0 0 10354004.9 11892998.2 12863939.2 15556694.7 0 0 12636709.7 0 0 0 0 11835208.2 0 0 0 0 16336891.1 0 11916483 0 0 0 5475785.3 11311383.6 12508744.7 12438244.5 0 0 0 10085852.4 0 11727698.7 12157999 0 12605932.4 0 17579489.1 13437380.8 0 13962371.4 13603053.6 0 0 0 0 8138100.2 12491750.4 0 0 0 12862717.3 12776454.9 13451008.3 0 12653474.1 0 13617123 13205878.6 0 0 12322968.5 11752094.5 11503946.5 10629959 13587794 11916345 0 0 12096527.6 5788787.6 0 7352492.1 0 12739830.7 14203663.6 13770721.6 0 13195648.5 0 14496324.2 12732921 12720054.1 0 11886796.1 13847400 13128996.8 0 12490549.5 0 12805665 14242514.7 0 14265831.6 0 0 0 0 0 0 0 12475159 13057655.6 10640561.4 0 0 0 0 0 0 10850492.2 0 12202213.6 11964136 0 7517790.9 6745827.5 0 0 496.6424_56 C05266;C05278 (S)-3-Hydroxyoctanoyl-CoA;(S)-3-Hydroxycapryloyl-CoA;(S)-Hydroxyoctanoyl-CoA;(R)-3-Hydroxycapryloyl-CoA M+2ACN+2H;M+2ACN+2H Multiple InChIKey=ATVGTMKWKDUCMS-FZQVHTIWSA-N;NA 496.6424 56 4;4 496.6867_56.1 28059439 17327957.6 21644509.2 24588004.2 23503522.1 30819138.3 26449712.1 36848622.6 25835700.7 29348823.2 39987367.6 32821968 28119343.5 33657853.4 33309203.2 29107159.1 32975881.6 34367419.4 34074410.3 29487140.6 24809190.4 30818760.6 30253380.5 27907452.3 34499030.8 19092293.5 19202247.2 22992170.3 38324318.2 34639965.4 29459048.7 36011567.2 29052196.8 31351407.9 28199053.9 24644083.8 38734730.9 28148989.9 33627345.3 33648097.6 26829428.6 34182609.6 28405131.5 27642024.7 23930036.9 37257330.6 28252465.7 22475405.9 24420860.2 24611297.1 21410421.8 20266825.2 24667204.6 31236662.7 27773196.3 24706957.7 32008944.3 32299809.1 31797036.1 28464681.5 36746201.7 32155899 35114540.2 27924213.5 30702567.9 33558552.2 28952934.9 23289693.4 39273917.2 31535827.4 37742738 32689517.2 22442283.6 30330748.2 22997167.7 26254854.7 30451191.8 35493081.6 24647934.4 30489283.3 28241705 36361048 35829781.7 31895252.9 32757337.9 26034880.4 26532026.6 32366932.2 27707804.4 21046113.8 40749439.4 30533722.3 23082315.4 39815654.2 32394005.6 28088875.2 27988076.1 21137362.9 24538763.2 18451189.6 17681137.4 26561589 24647021.4 29665399.6 36749737.2 28172261 30662012.7 27178789.7 26467918.5 29548372.9 34786679 33134840.2 23992369.5 28115827.9 38653449.6 25105079.2 25245527.4 26728795.8 27223265.4 30800958.8 33524928.8 34773025.9 31627442.8 24733217.4 31335824.7 30231784.2 52871144.3 33684013.7 30424412.5 28252847.6 27436025.4 26600085.3 29754751.3 32645738.5 34971465.4 27869630.1 31633031.6 19632895 30889457.1 35283797 28083430.8 31016403.4 31682204.1 33422995.7 33280085.1 28311721.6 29330537.4 26672304.7 19293084.7 19064605.5 28007688.7 14521737.7 27510753.9 27159782.2 21041156.9 34437278.2 32961914.4 30746656.7 22042548.6 34430509.9 25158189.6 28380104.6 33828320.9 25775038.3 41718344 33391995.7 22971960 32098887.6 30757546.6 29751138.8 33862175.9 34179999.4 33903059.9 29815802.9 17712445.1 30537112.6 34864782.7 35448178.1 34822955.2 31632429.9 25846758.6 28905987.5 31518850.6 29379053.3 31666737.4 23807799.5 29485572 31576427.6 33183200.8 24680092.4 28238994.1 27935556.2 26979299.1 30938494.8 30463960.6 33656283.1 31676332.7 23881530.8 15918738.5 13768966.1 19134118 23869210.9 25520309.2 32087356 30708524.4 34407355.6 31585093.7 35696817.8 25314360.2 29859758.8 31444912.6 35776384 30708444.2 30815763 25980973 37655750.2 26273663.6 33343039 28528115 25010306.9 38575236.2 25824086.3 29299663 25435494.2 33331021.7 33097975.7 40217861.3 37130658.1 31404163.4 24947432.9 27791376.8 22215776.8 32164175.4 29684519.3 0 34277436.6 31045232.7 32022562.2 29813279.9 33212418.1 28350046 29257216.9 30629408.7 21087226.9 20401289.2 19940760.9 31114574 496.6867_56.1 - - - - - 496.6867 56.1 4 496.8384_58.6 5276922.4 0 3688480.8 3158162 7269877.4 13079736.1 14164332.7 9301202.5 11037544.7 7133248.8 13961448.3 10341299.6 8396718.1 11671866 11433687.9 13779454.1 10583644.8 10196848 9421056.2 8597704.6 6659391.5 12527574.6 14441769.2 12466463.8 11895928.7 3224066.5 3787616.2 6393608.9 10903563.1 17071159.5 8331014.1 12175838.3 7977660.3 10711890.9 11605497.1 10376246.8 9805779 9193015.1 9853542 6980448 7719311.7 10884038.7 8997287.2 7023174.8 6754359.5 10218763.9 4885085.6 4664556.2 2984333.7 3092029.3 0 0 4273575.1 4566754.5 8514661.6 11001967.9 9205107.1 7473786.9 18072361.3 11182622.9 11072633.2 15090207.2 11385414 12258517.7 14923331.8 10587321.5 9187501.1 11099351.3 10968301.8 9121101.1 9444263.3 6351812.9 7347782.5 8408475.9 3890605.9 4390822 10431829.9 10291104 8063311.2 9266554.8 7334211.2 13242906.9 9823834.7 10011814.5 11680395.9 7748847.9 6289018.6 11675378.8 7178588.7 8011559.5 14659969.1 6966829.4 3554676 15143228.6 8774198.8 8962411.8 5896535.8 3433880.7 3071847 0 0 3345401.5 3056806 14479270.1 8606512.1 10945130.5 8448067.2 5228813.9 13336966.6 9765349.2 13965127.2 11377444.1 9333264.1 8016184.2 10301051.9 6678776.7 8345245.2 11659971.9 8494402.8 8062776.5 11193658.1 10676732.7 9062358.7 3165586.6 7949066.8 6181657.8 20044105.8 8783852.8 10304663.5 9028826.3 10197870.4 5706006.1 7621950.8 8312020.4 6182579.6 11735830.5 11659018.1 0 10387288.9 8508026 9306054.7 6354029.3 9152275.6 8057622.3 6981147.3 17418831.3 5348085.8 5662177.5 0 0 7517196.8 1902163 11539227.8 10373047.3 12956427.6 20823283.3 8630523.7 10249878.3 4516107.5 10664245 8966265.9 7991198.9 8965680.1 7767384.7 13134571.3 10044793.6 7137890.7 6743007 12584920.6 15743497.3 10381458.1 10341100.8 11145654.7 5060837.6 2502182.6 10015189.3 7352360.9 12573398.2 7320798.7 9307228 8840556.9 6839091 9236511 7112304 7553032.4 6698108 13175866.7 6157975.4 10108325.7 7358227.2 6205801.7 8881916.8 4605371.3 5684109.6 9230152.7 9917405.8 6230319.1 5950656.2 0 0 3945877 4185305.4 8870021.3 20057857.3 12363292.9 11840916.3 14781698 12628764.8 10228882 7987146.3 8365119.3 12628539.4 6761368.8 11210305.7 7830048.9 13344775.9 9185579.4 9680456.4 5623734.1 9737632.8 8136565.5 9673419.3 4376771.7 4814765.2 8840243.6 7706861.7 15254122.1 11516489.6 10320986.9 7795827 7341946.8 3865861.1 8241515.5 8616625.7 0 6372155.2 6402769.8 10476294.8 7683963.9 7816118 10532848.5 10820315 7962435.9 3702572.2 3759186.3 0 6195903 496.8384_58.6 - - - - - 496.8384 58.6 4 496.9834_65 4322271.8 2460062.7 5212370.2 5067047.3 7245039.9 5229028.6 9229367.8 7649585 5711220.6 7714384.1 8811107.4 9377671.7 7487817.4 8307430.1 8818610.6 7181344.7 5984181.2 5031381 5860676.7 4915377.8 4842093 7629034.9 8568728.4 8891360.1 4937928.9 6762131.5 5575968.9 11113511.7 6937798.3 5464632.6 5061820.3 6084034.2 5356432.5 7618844.1 6331425.9 8030202.1 4564772.2 5367176 7616770 6588896.2 4617227.7 6333019.6 4431625.2 6767341.6 6367905.4 9094728.9 4026498 4666735.7 6602899.3 5684487.6 910858.4 3760331.3 6452236.2 7288377.3 5839267.5 5717067.3 6286593.2 4615626.2 11768671.1 8349442.8 4891322.3 7996226.6 8133238 11050628.4 8568449.9 5494011.6 4907116.5 8577087.4 5879357.4 5401363.9 7995229.3 4579060.4 5187506.2 4205075.7 6792145.9 6495545.7 5899500.3 7125766.8 4455161.9 4993670.1 4749349.3 11086018.6 5499005.6 7236110.3 9714879.3 6252566.5 5240787.7 7663297.8 4924329.4 6959625.2 8204808.7 4513474.6 4837277.6 6738449.7 4847741.5 6585160.8 5702517.6 5038245.3 4761702.9 0 1345151.7 5400645.4 5058944.6 7968609.1 5456873.6 8995770.6 5232551.2 4277628.6 6073212.7 6402702 8455515.5 7849631.4 5997636.9 6630365.9 5042682.5 5820743.5 5232861.5 9927800.2 7470769.1 5567387.9 8156318.9 6649620.6 4861920.6 4969214.6 3600452.4 4917207.3 4946132.8 7858904.1 8880699 7509363.1 8017090.5 4472341.6 4478061.3 5926912 4918461.2 10483868 10297962.9 0 7918169.4 7574611.9 7385727.5 5113885.3 7181244.9 6006189.6 4799122.9 9076188.5 6880508.7 6584645.5 0 3313367.8 8120420.7 4295755.2 8532129.4 9988744.6 6943587.8 7277328.2 5197877.9 11593380.1 4979540 5586449.7 6016570.4 5485890.4 8522664.9 5419320.7 5395157.7 5641171 5580233.7 5390885.4 7748363.9 9314423.7 7810377.3 5615700.2 7983569.3 6025061.6 4267197.7 6340617.6 5712248.1 7684682.7 5386363.3 5627960.4 4613321.7 5197586.8 6432951 5054900.8 6570878.9 5512914.8 10424005.9 5261874.7 9154142.5 4046683.7 5265784.7 6597566.5 4699558 8579651.3 5705785.6 8280591.1 7528297.4 5319303.3 2112522 1234842.2 5504962.6 5210725.8 5360649.3 11107140.2 8047416.3 7497250.2 9654092 7022335 8682451.2 5798610.2 6702791.4 6666621.6 5760098.1 6769762.5 5832817 7948880.1 9129747.7 10692370.4 4094771.1 5785709.2 6346925.1 5677822.8 5250054.8 4996779.8 5002067.2 5688916.2 7575751.2 8705929.8 7935496.6 6884409.9 8372951.5 4434552.7 5655449.3 5634835.9 0 4938022.4 4913879.9 8300673.1 4957090.6 6032284.3 5977441.3 4859262.6 5455383.5 4513835 4739589.5 0 3815836.1 496.9834_65 - - - - - 496.9834 65 4 497.1399_41.1 0 3315407.5 2025126.9 3419386.8 0 0 0 0 0 1120992.3 0 1633942.9 0 572874.2 816528 2138458.6 1881344.4 0 0 1620293.2 0 0 0 0 0 2698005.6 2723300.4 0 0 0 865338.6 1357391.6 0 0 0 0 6408120.7 0 0 576316.5 0 1676807 1289232 0 0 0 1303080 1721103.3 2406486.7 2132208.9 1929695.7 2560009.8 2260929.6 4042775.6 0 0 0 0 0 0 0 0 0 0 0 0 0 124463.5 0 0 0 0 0 0 1623216.5 2697977.9 0 0 0 0 0 0 0 1331461.9 1877020.9 989704.1 0 0 0 0 0 0 0 0 0 0 0 1998081.6 2620978.6 1682462.3 2140120.8 2065940.5 2615135.2 0 0 845677.8 1409073.3 0 1930919.6 1778964.4 0 0 359189 3239251.6 1325817.5 0 0 1946348.4 1006021.8 4582062.7 1404538.9 0 1508930.9 2699492.6 4200262.5 1036577.7 0 0 1888346.9 0 739253.2 0 0 0 0 0 0 0 0 1204411.3 0 5164186.9 1269359 0 0 1915799.3 4445313.7 2529769.4 0 3193026.1 2690590.4 2683037.9 0 0 0 0 0 0 0 0 1544094.9 0 1573760.9 0 0 0 0 0 0 0 0 0 0 2686860.4 2559913 1668404.4 772582.7 0 0 0 0 0 0 0 5240669.9 0 912465.1 0 0 1085657.5 0 0 0 1520725.5 725951.3 0 2674932.2 2345313.8 2131017.8 0 2229880 2803509 0 0 0 0 0 0 0 1251717.4 0 0 0 0 0 1653590.6 0 1780169.4 0 880312 1436764.8 0 2359135.1 2298198.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 815148.2 5948721.9 1586502.5 0 0 497.1399_41.1 C06718;C16354;C16941 S-Formylmycothiol;Albireodelphin;Delphinidin 33-diglucoside 5-(6-caffeoyl)glucoside;Carthamin M+H-H2O;M+ACN+2H;M+2ACN+2H Multiple NA;NA;InChIKey=WLYGSPLCNKYESI-CAMZRRETNA-N 497.1399 41.1 4;4;4 497.3432_42.2 1301920331 1693235830 1901560295 1977509754 1088527804 996591497.8 1040301147 1365129402 1067950102 1367049004 1170944191 1171061721 933317683.5 1149207102 1030558741 1407328705 1195366414 1189058421 1299737697 1187328144 1027428151 1191315142 1118198099 1009012193 1137585500 2059801061 2075203861 1082600822 1131078690 1502056912 1226650165 1586394192 1070386418 946608970.2 1492557405 1075878302 979004770.8 959644823.5 1366229082 1377933455 1184899342 1517234245 1089889782 1315161322 1430030511 1069264332 1451772694 1430560082 1918957401 1922491856 1969111864 1856109814 1874426262 1914431954 1069937232 1469754439 1092398813 1082884190 892225408.8 820656691.1 1338106533 1075427772 1521252651 1097454651 1372828618 1142142838 1430179107 986153973.3 830610293.3 1010851263 1087208538 1138979492 963036615.4 1251130664 1936190035 1984907190 1115545799 1024892595 1425438839 1003046470 1558152648 974819000.2 1621327634 1060873103 1328356738 1331679396 1298507488 1550049423 956484348.7 1060360009 1363073445 1505329126 997656664.4 1353043227 1088248687 1508355986 1243696927 1800443241 1883417338 1743609671 1848895672 1894354625 1985934545 947732509.9 1175057070 1116953593 1171353598 1098217054 1367211655 1237142780 1022696227 1120239476 947311326.8 1301777155 1233458733 1226785587 1154867499 1152253199 1221623727 1075652256 1583971832 1133030674 1387340234 2125034938 1229674289 1598894488 1561738328 1180795559 1134225589 1187351802 985938483.7 1120859421 1325365453 1298026435 926425977.9 1206594160 1220326288 1025027993 1086011488 1449804447 1148224205 1286845542 1467611249 1277320949 1232357932 1687791781 2082019249 2112821857 1777961982 2020670207 2193557993 1898348634 1173374332 1231317286 934447913.9 1090107300 1161570516 1080875094 953337738.3 1368557226 1254756299 1333569813 1229621408 853843527 1419413996 1315889404 993809474.6 1107343096 983931700.7 1227559533 954285282.9 983186835.7 1110956835 1963504039 1866795231 1499869096 1151829071 1298597345 1359500647 1184629138 929686017.5 1070267538 1088643778 1343968860 1316218432 1003005123 1573601530 1027805432 1364751310 1083504675 1321428126 979324026.3 1370654437 1407707554 1466413792 1278648319 2088958341 1492187506 1871926778 1800691251 1993372493 2009458086 1265572850 985365887.1 1058879695 1296157101 1062056104 1087401319 979677671.4 925970610.3 1083486119 1167766606 1201652056 1301223475 1139071274 1181868545 918948771.3 1288311875 1151792998 1002757254 1301908403 1057035816 1960142513 1870894029 778481975.4 1260279812 1370734337 1187972989 900109641.2 1386456724 1312643141 1293987066 1281084082 925251254.7 1562642577 1222748654 1033945388 1386015756 1141793907 1124271542 1411929729 1568818712 1274985043 1908905099 1920140837 1836245909 1616044355 497.3432_42.2 C04102;C11050;C11051;C19874 1-Palmitoylglycerophosphocholine;1-Palmitoyl-sn-glycero-3-phosphocholine;25-Hydroxy-24-epi-brassinolide;26-Hydroxy-24-epi-brassinolide;26-Hydroxybrassinolide M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA 497.3432 42.2 2;2;2;2 497.5468_41 1463930.8 2454748.1 2748283.9 2589048.2 2593139 0 1358819.3 0 9471990.8 1325836.9 0 1297116.2 117582 8163451.2 2091700.2 1102791.6 1171460.8 0 0 0 673268.6 0 0 820967.8 0 2469546.1 1759651.2 0 0 0 1755314.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1390254.7 1834164.1 2355349.2 0 3162339.2 3378639.5 1490365.1 1740814.8 0 911677.5 4028915.2 0 0 0 0 0 0 0 3076913.2 0 0 12249255.9 0 0 0 0 0 0 1803830.5 0 0 0 0 0 0 2212974.1 2309271.4 0 0 0 0 1301576.2 0 0 0 2542676.2 1368389.3 0 0 1710879.6 0 1950664 1820709.6 1820105.4 2654893.3 3102362.7 3579969.5 0 1661899.3 6693300.2 867957.6 2426945.8 2091788.4 955705 0 0 0 1755612.4 1979361.9 0 0 0 0 439524.4 0 0 0 3484700.8 1405431.5 1707253.6 0 0 0 798485.2 2170944.6 0 1775973.6 0 0 0 1207034 0 0 0 58849.4 0 697815.2 1026291.9 0 6353949.5 3234221.1 3100813.6 2297135.2 1852859.2 3331080.9 2886652.6 0 1716594.9 1124245.6 0 0 771343.3 0 0 0 0 0 0 0 0 0 0 0 952724 0 0 0 2950457.9 2821723.4 609666.5 0 0 0 0 1639088.6 0 333006.2 929639.8 0 0 0 0 1232525.9 10356924.1 832245.8 0 0 829234.1 0 0 2699773.1 3063000.3 2778360.7 257977.2 1931736.8 2284305.8 0 4222044 0 0 0 0 0 0 0 0 0 0 0 1245343.3 0 1405927.1 0 0 0 0 2265645.1 1730200.2 0 0 0 0 0 0 0 8431012.3 0 0 0 1888395.2 0 0 0 0 0 0 0 0 1353867.2 0 0 497.5468_41 - - - - - 497.5468 41 4 498.3459_40.8 201802783.1 271657406.2 289023734.8 312551732.4 163006957.3 162730259.9 165609754.4 211529100.6 161250343.6 214839533.9 180061249.9 182368513.4 143695329.9 180807483.1 159364156.1 223458178.7 189075925.3 187055094.2 205026087.2 183864722.6 158381729.6 186784625.4 174886621.8 154917998.1 175766838.4 315669285 313294751.5 164497287.4 175474513.4 239246161.6 188068634.5 252847228.3 169052270.4 147702953 230826010.9 167984610.9 147045550.5 149429806.4 215426971.1 214218831.5 181655757.9 237938569.6 166040507.4 195540762.6 215630531.5 173131942.6 221482987.4 226663139.9 307479729.2 289326710.7 303057089.2 279302718.7 296898670.6 292155586.8 160802323.5 228780761.8 169366980.4 166507662.9 143073665.1 128956327.1 211848745.3 165993957 237578382.2 169067971.5 210782279.6 180845710.1 235520310.6 153686194.2 132015936.9 156567980.5 170717219.4 176921386.6 151081465.6 193482399.8 297803715.2 301362301.3 164186364.7 166195014.3 216052331.5 155331980.2 239218968.3 153824627.2 251418315.3 166431515.3 205729023.8 215851054.3 201317415.3 238012833.7 147174966.5 165438820.1 211233814.7 232055347.7 153789393.6 212804386 167368259.7 232116403.1 193322675.3 283419193.5 304800027.5 271173104.2 291833866.5 301725168.6 304412242.2 146119274.2 179793738.2 168106391.7 183774128.3 168274885.5 209828644.6 188724985.1 160755776.1 175202664.7 147404006.4 201820943.8 189094722.5 186340057.9 177320253.3 182927609.4 183435410 162606025.7 242791550.7 182413196.8 215432302 338697230.7 188150594.6 246062295.1 244395424.9 183543949 175327466.7 185962289.6 155570249.2 173993091.8 202242608.6 201569936.4 146875852.9 190536701 192061269.7 161158713.9 173063041.6 226275785.5 177281873 196154476.9 229467364.8 197006994.9 199937936.1 263903778.6 331155493.1 303952784.2 279731018.3 320650959.6 338169400.1 295446366.4 193620445 190888215.9 148147960.6 173823186.6 179036471.3 170254947 150342747.9 212112718.4 196519646.2 207163184 189253286.1 135106934.1 225244504.6 206121746.6 156301798.5 171998400.6 135940975.9 191841847 149056487.6 153745209 173452046.4 302536086.9 287235709 227194707.1 179409804.9 203613539.4 210535251.4 183105658.3 151160240.6 165799800.6 170308428.4 207721155.8 203362548.8 153763642 238323173.9 156612890.2 206349027 166007690.4 207322023.2 152001371.5 214150063.9 215560583.1 228911887.7 200818166.2 323014159.8 231637134.5 297436331.2 280559446.7 298215925.7 306922962.5 190703124.5 109731693.3 175057846.6 200748027.8 171727614.7 171841872.1 159829917.6 147998825.8 171756930.4 185464819.7 198275653.9 206299011.1 180681338.2 187212997.2 149229821.8 203052546.9 179804852.4 162654629.6 203045691.1 173275339.2 308360472 292555378.2 111860917.9 196160643.5 215038800.2 183123097 144860650.9 216900537.9 207067587.5 204333355.7 202519071.4 149543254.8 175721816 195087771.8 169430027.4 213961839.6 153839625.9 178608903 220035708.9 245361194.8 200281797.1 301496430.1 302020547.2 285428486.1 249476933.5 498.3459_40.8 C04102;C11050;C11051;C19874 1-Palmitoylglycerophosphocholine;1-Palmitoyl-sn-glycero-3-phosphocholine;25-Hydroxy-24-epi-brassinolide;26-Hydroxy-24-epi-brassinolide;26-Hydroxybrassinolide M_[+2];M_[+2];M_[+2];M_[+2] Multiple NA;NA;NA;NA 498.3459 40.8 2;2;2;2 498.5866_57.6 0 5693547.3 2366615.6 3398869.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3210127.6 3944481.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2797395.9 3939301.3 3302265.1 1126432.8 2207843.3 2891161.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4692038.6 3574513.5 0 0 0 0 0 0 8553452.6 0 0 0 0 0 0 0 0 0 1821818.3 0 0 0 0 2410836.7 2913936.7 4921643.7 4849447.5 5176273.6 2549990 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2482833 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6551026.4 6336862.8 6490490 2863091.2 6614874.2 2700528.4 0 0 1416714.8 0 0 0 2941312.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6095144.5 2609155.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5685379.2 5713240.2 1649465.5 0 3199155.7 3081913.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3443002 3292515.2 0 0 0 0 0 0 0 1579667.9 0 0 0 0 0 0 0 0 0 0 0 3196545.3 3236332.3 1344263.4 0 498.5866_57.6 - - - - - 498.5866 57.6 4 498.6827_55.8 47596966.9 35707015.1 40436721 41064598.5 52658884.6 60902615.3 60104982.8 54542393.7 60449680.5 56241983.9 63176357.9 55457948.3 56212674.3 57624624.6 57410412.2 56554589.8 57851175.9 58789747.2 60383266.6 56547203.3 58774703.7 60375539.9 59241636.9 60559858.9 59712015.3 43571853.8 43120647.1 50692105.4 64246208.3 65735518.8 57373903.5 61009744.6 58952838.9 55488869.8 62798923.2 55940583.5 58683103.6 60942523.2 57307356.9 57404999.9 61865330.2 58949697.8 60374144.6 54334454.3 54373195 62321907.5 55948332.9 53714104.6 41146852.5 40128387 34911876.9 39610358.5 49602842.8 47847725.9 53734801 58357057.2 55619501.2 56070718.3 64871371.4 58386125.2 62412507.4 62386545.4 61772415 56636728.5 62564552.8 66766805.5 60100379.2 56312056.1 65220806.1 64527246.4 57666380.5 57625779.8 54039505.5 62385652.5 48731652.5 48066685.3 57606158.4 59877217.2 56605690.3 60484313.9 61028684.8 64180559.7 70513314 55421757.2 58426258.5 53961044.5 53217377 56355527.5 56478328.4 50901367.3 63327451.4 55133119.4 43712968.8 61308056.5 55901881.4 55319812.3 53083218 39397629.5 38113931 36118450.6 34662027.3 42378480.8 41711895.1 59840658 57246314.8 52973785.1 58969008.5 54896457.6 59881915.5 64681318.4 63125374.9 58178061 60761992.6 57005241.6 62549080.1 53984216.5 59622081.2 53465630.8 55807143.1 55450051.6 53314701.8 61668410.4 57574536.3 41597894.6 58392607.6 52706977 86977606.1 55068540.2 54274326.4 54496635.1 55776552.9 54217439.5 61516283 58371137.1 54346074.5 56735533.2 55484241.1 0 56872028.1 55849349.4 56856963.3 55330103.4 55350223.2 52293324.9 60242228.7 67172045.6 52515535.9 53198088.8 48340062.7 39360345.1 50161261.7 27931574.9 52015676 54645443.6 50589496.8 59642264.4 54863745.6 52479537.5 46726538.9 61787698.9 57085187.5 56660957.9 56756397.2 56151431.8 62763645.2 66136173.4 56345052.9 57364943.1 61609585.3 60570919.1 57289766.6 61357102.8 59675316.8 49600753.2 34552755 59099621.5 60250549.9 61299904 59770076.1 60665698.7 61596439.2 58055769.1 54546179.2 58857731.8 55583647.4 56721469.7 60024868.8 53887197.6 58267172.9 56568313.9 55120613.3 56018554.9 53591323.3 54477174.7 60132058.6 60823275.2 57156440.7 38276812.3 39775378.8 38870583 42923628.6 41634864 59056588.6 65012669.3 61142759.4 59879230.7 62519633.2 62572575.8 60331440.2 58280374.6 60784973.2 62728068 61527303.3 62857524.5 59353476.6 63534428.4 60476643.8 59707675.4 55063947 59439671.3 58939464.8 60947267.2 44036581.5 43657179.2 58502181 57571446.7 64271906.4 58326730.2 53880305.6 56914137.7 56263408.2 48458841.4 54865060.2 53985470.7 0 54072273.4 54367803.1 58221999.2 57228670 57616772.6 56433236.7 60364982.4 55057935.3 40346616.1 38425657.6 36183208.7 55793503.8 498.6827_55.8 - - - - - 498.6827 55.8 4 498.8657_60.6 10693443.2 0 0 0 12093093.2 15851023.3 12011335.1 10094932.5 18199473.7 0 12350577.7 0 12279935 15368615.2 0 14902735.5 10499931.4 10057326.2 0 10470614.4 0 0 13116880.2 11944412.2 12381851.3 0 0 0 9569519.7 17730358.6 0 13261781.6 8956411.4 0 10460541.6 8790692.3 9312592.1 0 6345950.4 12171522.2 12801738.8 11552940.9 9644976.5 11503556.2 9324129.6 11842694 8709021.1 10561561.7 0 0 3975823.9 5531877.6 0 0 12137041.1 12691917.3 11393678.9 10505417.3 15274354 7105772.6 16599575.1 13130784.2 12250250.1 11688485.9 14626624.5 15062210.3 11668209.8 8438227.1 16666351.9 11021988.2 12515231.1 8661592.9 0 11140053.5 0 0 15196463 11730003.7 12572046.4 9277951 10807042.9 12308116.7 14445854.7 10815173.9 15152192.5 6514197.1 9466748 9811724.3 8361683.1 10005891.6 14388850.5 9997102.9 0 17761863.2 14651970.4 10015454 7126637.3 0 0 8130208.7 0 0 0 0 14144159.4 0 11530911.5 9797885.5 16584865.8 13902955.8 11995961.9 11233996 9566593.4 8690487.3 12159213.6 8941563 10500413.9 7695134 8899854.6 10920889.3 10731583.6 0 12251353.9 4226598.8 10929201.3 11661312.9 21774085 7948176.7 10174104 9432693.7 12770221.8 10343271.8 11172528.2 0 11446017 8867529.3 0 0 0 11639424.7 13015625.1 0 0 10017387.6 12109323.5 15821862.5 0 0 0 0 0 0 11095014.1 0 15050772.1 0 12615718 0 0 14625582.9 0 10763857.4 13218403.8 10899595.1 14347156.8 12262602.2 10648541.7 10583164.6 0 9654996.7 10334139.9 17112335.3 0 5643947.7 0 0 14427964 0 0 9868278.7 14446016.3 11486599.1 10874279.6 9225647.5 6585929.5 0 8224978.2 0 7320901.3 12670793.4 7136519.8 0 0 10050601.6 0 0 5586659.5 0 0 10897858.8 0 6472973.5 0 15899338.2 10534297.9 0 10538104 12020099.1 0 15707713.8 8914071 16211477.7 10990049.7 13758344.8 0 13492746 11692940.9 0 14531065 0 13246487.8 0 0 4529887.9 9984995.7 9400744.6 11483321.9 8157193 8111554.7 0 0 0 0 8514037.4 0 0 9120274.5 7941247.2 0 0 8960516.9 11444533.6 0 0 0 0 14746915.2 498.8657_60.6 C15957 Thermozeaxanthin-15 M+ACN+2H Unique NA 498.8657 60.6 4 498.8942_61.8 0 9325417.1 18867681.6 13236540 0 0 0 0 0 16437119.6 12539853.6 13937345.5 0 0 12149235.4 0 0 0 14535147 13427838.6 12365142 12026854.7 0 0 0 5885512.6 7972370.3 19462169.1 0 0 0 0 0 10646890 0 0 0 17492203.4 0 0 0 0 0 0 0 0 0 0 6781833.8 15667631.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20663508.1 0 8934309 14487006.8 15624772.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11286119.6 0 0 0 0 10002310.7 6330357.9 0 0 6190031.7 7262101 17775145.8 0 16322141.2 0 0 0 0 10214825.6 0 0 0 0 0 0 0 0 0 0 17580523.7 0 0 0 0 0 0 0 0 13676493.9 0 0 12031835.5 0 0 15620770.5 0 16313946.4 0 0 16820019.1 0 0 0 0 0 0 11181812.8 8485483 13608453.6 6676430 13521170.7 14873654.9 0 0 0 11731616.1 8143875.3 0 13733173 0 14571649.2 0 0 0 8889055 0 13551582 0 0 0 15663876.6 0 15580060.2 15313342.2 21374464.4 12586596.4 11738699.8 0 17183752.9 0 0 0 0 12997579.1 0 9117327.3 0 0 0 10202868.3 11953704.7 0 15198390.5 0 0 4622224.9 0 7684184.8 0 0 0 16198405.6 0 15268928.2 0 0 0 18035607.4 0 0 0 0 16550044.8 0 0 14185545.3 0 15168263.3 14322031.9 9683813.9 10705380.6 0 0 0 0 0 0 14209562.6 12868899.8 13878466.1 13014206.9 0 0 15341142.3 9905742.8 6876047.5 16980851.6 15817945.2 0 0 16077399.6 7297720.2 5327104.1 16603922.8 0 498.8942_61.8 - - - - - 498.8942 61.8 4 498.9013_65.7 684305665.4 637634107.9 713266716.8 684832627.6 614861953.5 579745703 642010095.1 733323803.6 688607331.4 680264766 724746370.8 739366999.6 680167532.4 693021487.2 722617619.7 617031978.1 611774492.8 641391931.6 748966777.9 699291361.8 766669965.8 672537793.3 564570970.2 672660529.2 659234793.4 723595327.6 697980061.9 679599121.2 734845117.7 581146406 713676482.5 561727999.8 716591525.1 686508376.3 714627366.8 726598448.8 704525778.1 693086559.4 725511771.7 705591686.3 735391314.4 653750772.1 678257265.3 645478880.3 795060322 743340349.7 736997691.5 656680733.6 692237922.5 724646091.8 695956377.9 690059141.5 765050502.6 465380570.6 730105127.9 640992789.8 730482312.7 758201790.7 624903869.2 683622853.2 662925806 645702638.4 690558676 709169692.2 676923077.5 740567653.4 600930281.5 696743657.7 712937789.5 750052456.2 661435555 678890429.2 659846434.6 728811700.5 722256268.3 709930398.2 692855059.9 745577360.6 687909542.6 733771930.3 709248551.3 740312922.8 776087044.1 691646531.9 673765596.7 655347258.6 712235309.7 703935045.2 698542783 653883876.8 646142429.8 658146970.4 673343532.7 611041368 678361199.5 691297681.5 728857987.7 675945010.4 666892153.8 666573186.7 652364811.7 674808796.8 653272708.1 694631478.3 689251376.5 699133966.1 725353650.3 738715684.8 631246844.5 703985475 702825826.5 708720557.3 750710147.4 675135149.3 683078227.4 698698521.7 724775918.3 707227175.1 706187872.9 677695956.9 645657204.8 732755535.7 660539040.5 687349658.2 728559712.4 685763296.7 543980566.1 703237024.8 700658988.8 699800492.1 686419627 718184170.4 709561766.2 741090328.1 706839496.5 711838783.1 715346672.3 396232782.6 700362231.7 705806074.2 699546582.5 730861944.7 688458336.9 677817835.9 720265126.9 723450643.6 711150605.7 687698303.1 730443657.1 608756528.5 653520202.2 582283270 632511130.2 736495610.3 593773559.5 661443095.3 651340861.3 681370784.8 665413326.9 679677235.3 668195588 688407429.2 663804561.9 725899345.8 688978823 779743374.3 707999040.3 737051413.2 727733768.2 660758628.4 721454575.3 733320184.1 717767798.3 706280856.8 635059605.1 692493194.8 707033003.8 756304465 752330966.4 723797451.7 727716840.8 749857691.3 706493728.9 682440620.4 698206371.8 711424532.5 742979502 737941236.5 741687153.2 692245171.7 723796211.5 718606227.1 729780925.3 691367439.7 707522803.3 715863647.4 696338934.8 459466666.2 657933682.4 671535793.4 679433073.7 654984675.6 726672725.9 639328672.3 744626616.3 750905918.5 672000085.3 735923636 756271097.3 745680657.6 728011391.3 690602454.6 682555515.5 721950811.1 718665883.8 693944409.8 743042564.9 726610932.9 698034116.7 728578938.7 718630290.7 692395474.4 678944530.2 683193458.4 709418737.8 707324317.2 690200552.1 704469992.4 696870284.5 726444764.1 710465615 690005690.6 719538292.2 698105799 389087947.4 705902745.5 705953526.6 712784571.6 731988842.9 668300882.7 700479399.4 637179805.3 701542415.7 660040497.2 642200523.8 631673537.7 678077208.5 498.9013_65.7 - - - - - 498.9013 65.7 4 499.0316_61.7 7954516.2 0 5759438.2 5793599.1 20250021.3 40631318.5 60914564.9 40611775 26223544.3 22453245.6 65199911.5 43605056.6 27062743.5 44926005.5 55515478.7 46893326.9 36785359.8 29879664.5 30440757.4 27105520.5 23756237.3 51630045.4 58048579.8 59731970 32665792.9 8520480.9 7928238.7 33206535.3 38359674.1 43698661.4 29724963.5 40151566.8 29217784.3 40875055 41046207.7 43065129.7 27308366 31192797 49074478.3 21065026.8 16082869.1 36526915.2 27259798 20237287.9 19216224 36150059.7 10298137 9842117.2 7490781.4 5822434.4 0 0 7369189 7697068.3 26644971.4 29438265.3 33983592 22539324.8 67849020.3 44906185.4 33790038.8 63075308.6 44033623.9 50421653.3 60048718 34383051.4 30762611.8 46636031.3 31758171.2 26611464 31275272.9 20742966.5 22300801.8 25418854.9 6713384.1 6582685.9 37585064 43917313.2 23741492.9 28882081 25153682.9 54730669.5 25538341 35281244.8 47639314.4 33081052.9 18679681.1 40450594.2 23592849.6 28494095.3 62726309.8 22176011 12419889.4 50529999.3 23942005.5 35769501.2 16969116.5 4351970 4612447.1 0 0 5017895.4 5471988.2 77830388.5 27627015.3 42491997.6 27503649.1 14196095.4 34478985 34894822.6 55796603.2 47161064.9 30393212.1 31564565.5 33209618 21312737.2 26857182 46611101.5 36067043.7 21839781.3 45255719 35529686.5 18442453.3 4960298.4 22958075.6 17352959.8 42987251.5 34501588.9 45651146.7 39493018.8 45145990.4 16947299.2 21324649.9 25300689.6 17434898.8 56069201.2 49155790.5 0 40772008.8 24843244.2 35045716.6 17766952.6 28535837.3 28159474.4 27112983.3 64816633.6 8261557.7 8636543.3 0 0 11375553.9 1731167.8 51598354.7 45638872.5 42086472.5 83249154.8 27659156.3 41427666 12694161.6 30419009 26154112.4 23401536 35810872.1 24340656.1 39182524.3 30683467.1 20794464.4 18772399.9 60003823.8 58276093.1 39308592.9 37095411.1 41731855.5 9338711.8 4059069 36422711.3 21654722.7 50322112 25120747.9 30547184.3 29543078.4 22852927.7 35315705.1 22833188.2 29334768.9 22365023.1 53154118.9 20864959.7 40637474.9 20525457 20104526.7 33870677.3 12862294 20591579.1 34491723.8 43896497.8 10046973.7 9674933 0 0 7776378 7156718.9 28711010.8 80951596.1 51375774.2 46054865.6 59364874.6 52866804.5 44542891.7 23550868.6 26727053.8 47389842.7 25458728 43088892.4 25758795.5 52183251.1 29384954.8 38242371.4 19833495.7 31951107 23210816.2 31600174 6833467.6 6694452.9 27160578.8 25911155.6 55611731 42320772.3 38346665 25298057.2 24492829.7 9059619.4 28019421.2 27767788.8 0 20416428.1 24722755.6 43503518.9 24056530.8 24095813 43011240.7 37565345.8 26357861.4 6566546.9 6606914.5 0 19943428.6 499.0316_61.7 - - - - - 499.0316 61.7 4 499.1429_77.5 0 620417.5 739684.6 885125.2 1276820.1 0 0 0 0 0 971291.5 1433591.3 1319229.2 1419504 1580230.1 1481534.5 1350133.2 1669194.2 1250125.6 0 0 0 1197782.6 1053790.2 0 665087.2 660855.4 1457931.7 0 286648.7 1270435.3 1240538.9 2332370.8 0 1203808.7 1169004 1170767.5 1898338.9 0 1052653.1 1414668.4 1242630.4 1366386.6 1214461.6 0 0 0 0 507168.4 719780.5 790712.7 0 0 0 1020431.2 1528694.4 0 0 0 0 0 0 0 788807.7 0 1411507 0 1049341.5 0 0 761932.4 0 0 0 0 0 1232186.8 0 0 0 0 0 0 1208882.7 1195279.9 0 1038905.9 1037118.8 2743755.5 1217855 0 910044.4 0 0 1211494.9 0 0 753916.5 0 0 2680746.1 0 0 1077556.9 0 0 0 0 1140426.6 0 0 0 2331986.5 850531.5 0 0 1195626.4 874738.1 1257889.1 1238053.4 1961992.5 966876.5 1303630.9 781142.2 1162385.4 908219.7 1601816.6 1286573 1065874.5 0 0 967848.6 0 0 1280106.4 0 1410537 655717.3 1404101.8 1432379.5 1357861.2 1133792.1 0 1110101.9 1419422.4 0 0 0 0 0 535806.4 267449.7 1355022.1 1025674.6 1054883.6 1289892.1 1451487.1 1251534.3 1255847 1401425.3 950568.3 687883.9 967933.8 0 1073285.7 1506880.1 1452841.4 1386284.6 1210428.9 767675.5 1411619.9 1280449 1593858.1 538736.4 525022.1 1196732.4 1075137 1677370.4 581176.6 0 1379629.5 2006587.6 1229820.4 1122165.6 0 1503977.9 1971168.6 1759836.5 0 1007227 1604372.3 1512862.1 1356443.4 0 1471918.4 1577623.7 537814.7 858632.9 560939.5 0 0 1008903.5 0 1198711.6 0 0 0 0 0 1106805 0 0 0 0 0 0 0 0 0 0 0 0 519782.8 777243.9 1202989.4 0 1437788.8 1225209.8 2639252.3 1436126.7 0 1443216 0 1162755 0 0 0 1188562.7 1286491.3 0 0 0 1380595.6 775262.6 819942.6 723997.8 0 499.1429_77.5 C01937;C10309;C13110;C13426 Methotrexate;Cercosporin;Propicillin potassium;Brocillin;I-123 BMIPP;123I-15-(p-iodophenyl)-3-RS-methylpentadecanoic acid;I-123-beta-methyl-p-iodophenyl-methylpentadecanoic acid M+2Na-H;M+H-2H2O;M+2ACN+H;M+2Na-H Multiple InChIKey=FBOZXECLQNJBKD-ZDUSSCGKSA-N;NA;NA;NA 499.1429 77.5 4;4;4;4 499.3467_40.7 26747767.7 37285307.9 40108036.4 41387958 21948305.7 25266539.8 24569501.7 27994677.9 29090703 28443127.8 24688754.9 24453833.9 19890460.7 22547731.5 20969278.2 31378703.2 25639925.4 24460053.4 29030167.2 24474527.3 20992326.2 23298451.7 22893957.1 21572336.7 23337309.2 43066052.3 43743185.3 20671124.7 21952451.9 31195855.9 25495314.6 33015486.4 24924110.3 20314242.8 29341938.8 22466861.8 20971277.3 21128500.9 29702174.5 29613387.8 24853493.1 34460778.5 22522273.5 28346059.4 30391066.9 22977549.9 31187144.6 30583596.6 41880556.5 41441223.5 42916578.4 39304421.1 40755741 41725230.3 22477098.9 29906622.4 22601976.8 22012223.4 19174013.3 17007730.9 27129715.5 22256898.2 31449703 22122688.6 28973154.9 26032554.1 32302851.1 21298843.2 17883000.7 21177397.6 23395172.1 24766795.1 20603921.6 26221757.9 42090826 42678742.2 23467722.4 23493391.4 30218931.3 20718495.4 33216351 20253522.5 34263485.4 22675124.7 27802210 33342323.5 27522789.4 32664970.2 20264798.5 22498282.1 28325667 30601776.3 20871187.5 28687775.6 23971884.3 30369052.7 26530361.8 36862273.8 40232499.5 36760102.4 38359084.3 39072227.5 40898789.9 20446800.5 25861175.8 23079159.8 24660098.2 22757347.6 29052001.8 27660633.4 21142151.2 23005979.7 20171128.8 26567145.9 26565417.8 24658266.4 25461475.5 23276571.9 24946208.5 26096100.2 32540713 22086317.6 28708464.8 43896227.7 33348368.8 32854250.5 47142904.7 24836532.8 22533012.2 24217591.4 20738682 22832797.2 26043731 26394592.4 19296992.5 25380227.3 26902183.4 25490850.9 29432294.7 30084316.2 23289199.6 26328865.4 29918794 25086757.3 27394084.2 34310243.3 43578951.8 43805226 35800591.3 43661803 46364556.8 39845408.7 24760245.2 24717946.9 22501663.2 22996249.1 23736130.5 22192252.4 20175320 28085945.7 25919349.5 29030955.8 24742278.9 17670486.9 28579819.2 26668976.1 23928433.5 21957893.7 20215358.1 25200341.9 19696440.6 27159530.2 23189243.4 41438637 40437937.6 30236030.4 24158410 26829117.3 27970528.9 24644289.6 19447355.9 21745587.3 23387144.9 28252516.1 27986309.4 21327885.3 32348865.4 33960501.1 28584292.2 22239757.4 27230361.4 20007348.2 36486730.1 28879536.4 29677141.8 25758622 44040038 32036667.1 41059069.5 37792899.2 42857986.4 43012111.3 25094023.2 33593695.5 20950259.7 26036441.6 20068084.6 21282138.7 19908312.7 20144637 22342269.5 28075316.1 24785744.5 26419968.2 25636711.4 24059976.2 37724046.4 26697800 22474797 23801756.9 31852413.6 20702231.8 40252547 40079868.5 29805623.9 25422581.5 27916574.6 24035566.2 17460605.8 27982434.8 26581564.1 25664778.3 26547368.8 17836872.5 32717287.6 24669740.7 19922173.1 27680413.1 23636811.4 22426857.4 28553836.3 32155959.2 25839857 39150774.4 41850882.1 37584126 32635260.2 499.3467_40.7 C04102;C11050;C11051;C19874 1-Palmitoylglycerophosphocholine;1-Palmitoyl-sn-glycero-3-phosphocholine;25-Hydroxy-24-epi-brassinolide;26-Hydroxy-24-epi-brassinolide;26-Hydroxybrassinolide M_[+3];M_[+3];M_[+3];M_[+3] Multiple NA;NA;NA;NA 499.3467 40.7 2;2;2;2 499.9047_65.7 56323817.1 52296414.5 58313272.3 54298172.5 50664094.6 44319537.8 51354276.1 57458135.4 55656425.7 53138529 58391418.7 59081934.4 52829529.8 63188719.8 57721287.8 50890391.5 46639217.3 52294076.5 61480420.2 57287314 60374290.1 53307033.5 45034275.7 53441364.1 52021226.3 58353472.7 54551790.1 53726986 58464280.1 48964207.5 56635186.3 46002553.4 60041506.6 53847642.7 63395597.3 56897898.4 55346510.2 56067513.2 59223939.6 56887778.3 60233641.4 54508004.5 54215350.5 53055832.8 61584868.2 59459159.3 58463170 54388027.9 55596362.8 56329300.2 55476449.7 53504197.7 69391452.1 59365155.7 59484536.7 51051921.4 56422238.1 57306702.1 49324800.2 53186783.2 52740104.9 51137597.2 56750035.1 56149256.3 53542932.3 58850082.3 47458290.7 56219928.5 56621798.8 59075961.5 50389646.1 52833008.2 55321537.8 60620374.6 59727574.9 67349137.8 56643659.1 59957741 54523172 58181868.6 56181554.8 59307316.9 61497160.2 54916574 53807742.2 52028065.8 56397205.3 55887872.8 54200189.4 52039173.7 52214508 52329571.7 53401387.1 47037934.6 53070038.1 54759614.1 58339438.3 53498169.1 53431056.8 52121408.1 54129020.9 54442983.5 52794219 56350179 55746536.2 57443628.9 58041219.1 59878935.1 50505412.1 56112287.5 56434843 57718335.1 60658177.6 50136862.2 49668592.8 57443408.2 58556726.3 57045482.2 55654457.8 55375483.4 51883588.3 58579617.4 54049747.5 54989617.4 57607031.6 55699633.7 43469110.5 56749725.3 56938730.1 57189642.8 55296580.1 59138412.7 57057040.6 60674532.1 57801764.6 56015516.9 57826955.7 32028647.1 57258315.2 55185950.3 56511410.3 58995915.1 55189689.9 55596537.2 58218784.7 57363423.1 57301668.7 55310987.2 59073501.9 49189244.8 52058023.9 47187372 50659775.8 59688320 48393566.3 51043305.8 51733669.3 55726686.2 53644870.1 55269320 53570386.4 55942106.2 52861558.7 57436350.7 55566111.1 62727751.5 56924651 58785596.9 59381678.3 52481085.1 57379824.8 58499193.4 58721069.7 57047052.6 52510712.6 56555048.6 56429161.7 60783955 62062587 58012379.4 57857001.3 60994485.9 54890963.3 53711350.2 54848705.7 58381040.8 59647095.2 58962917.4 60596062.1 63189114.8 57291852.6 58112371.3 58724371.6 56073969.9 56768885.6 56450148.7 55247031.9 37131975.7 53232709.3 52448224.4 55958087.8 53688380.2 58559748.3 49876386.1 59364015.6 60797151.6 52128774.9 58918512.3 62261356.8 61461010.4 58607831.6 54832903.3 54961049.9 58641550.2 57431149.6 55049140.3 58682027.2 59357750.5 57477945.3 58207610.7 57289613.6 55627318.7 55810185.7 55225596.5 57262486.2 56561309.9 55815679.1 56596459.9 56669038.9 57502183.4 57469081.7 56736562.8 58010939.3 56116304 30566919.5 56347153.6 57225094 58587567.2 57493664.6 54898447.6 56027606.9 51417976.3 55805842 54087393.1 51716940.4 52374433.6 55056678.1 499.9047_65.7 - - - - - 499.9047 65.7 4 499.9704_65.3 21616806.1 31886503.7 24577515.7 23366248.6 19214940.3 24954915.2 12631780.9 27361153.7 43468732 18549378.2 15912140.6 32676782.3 18836658.9 14376453.5 8800676.7 7237708.7 16942566.8 15522350.4 23196016.1 0 21704242 19596528.7 21302388.6 21887827.3 0 24984278.8 24800729.8 26250104.7 28930373.7 21362352.3 22720870.7 17045122.4 18787597.5 15892013.8 0 7227954.1 18860601.3 40940050 28630665.3 11047760.8 19442341 24787194.9 6946007.5 25467555.1 26063430.3 14429317.2 14196312.9 23939425.1 25007085.7 25728036.2 32487290.6 34027889.6 29145528 27715417.1 3439467.8 17134745 24899387.4 0 11164945.6 25798428.1 41113708.8 37679855.2 17251401.6 12056495.4 39029587.1 23854710.2 17850023 18383121.9 13387830.2 20531276.9 34590950 18728636.5 32191626 19054835.8 27547702.9 26929260.3 15636728.9 28861006 23643222.5 21502945.3 17137241 24453458.9 24138646.3 15291881.1 11190568.6 21696665.6 16360986.6 24433716.9 24279994.4 18254218.3 16975660.1 23344175.4 10483096.2 19366338.1 5755439.8 12906517.6 21237292.4 22416803.4 21492453.4 29595303.4 30762900 26606205.6 25127962.7 17218380 11467414.5 18727542.9 22202847.7 26399828.5 18405697.9 26699773.3 27594885.8 21063691.9 16796276.5 10107242.6 38749715.2 24060610.4 0 16440981.3 24667844.6 14013891.9 0 20388413.6 17353469.2 26154616.2 13505587 21863948 39734408.6 18158793.8 22197659.1 23115322.5 24435842.7 23515827.5 28365557.4 22923873.9 16335075.4 22749086.7 20205966.6 11210470.4 7688992.4 2956736.4 2250234.3 14823432.2 18775846.8 24128564.9 16385056.4 27020569.5 28700953.2 32717649.2 38958748.5 30522064.4 29620165.3 17221064.1 14990619 18853746.9 15298976.5 14329943 16880794.1 10928345.9 19286304.8 4167283.7 21905970.3 3958718.7 4881145.5 13507371.3 23676178.3 0 18900214.1 12032690.5 15894072.6 24144401.3 6484494.2 11900193.8 28885662.9 31041922.9 20458672.7 30471885.7 28615970.8 23932906.6 19994600.6 25915164.1 25094675.3 18770134.5 15918790.5 35185969 23594555.9 28250157.2 25583386 15261509.2 18558563.6 12869972.4 24059493.5 28100232.7 23392461.9 32178023.3 39058452.6 20991825.4 29320130.9 20121692.3 31587346.5 34710795.1 25803579.2 24467321.8 21790866.4 21679343.9 21296900.3 20460767.4 27327300.6 39183452.9 22339487.5 27235088.5 19630093.4 20082169.8 4170820.6 26813947.7 22423112.6 14605862.2 24894752.7 25291250.4 10639320.7 26242703.1 19227383.6 24688638.8 29487347.1 27071955 12862006.1 23654767.4 15470145.8 1052246.4 12212422.7 12630795.6 17332586 20846717.9 7650593.3 0 0 10888716.3 20828197 37952130.9 22489210.1 34205538.4 21960514.8 24084219.4 11007532.4 23396785.3 22831130.4 29508097.9 15660293.4 499.9704_65.3 C08070 Miconazole nitrate M+Na Unique InChIKey=BYBLEWFAAKGYCD-UHFFFAOYSA-N 499.9704 65.3 4 500.0358_61.8 0 0 0 0 9086188.1 5401331.4 19137150.9 15383609.3 4080542.7 0 14131262.9 17169660.1 3295723.9 6599266.1 11003495.9 10153153.7 4859367.2 4295366.2 12808082.2 26159055.4 2177734.1 11949190 8202660.1 8712883.7 0 0 0 21780560.5 4301580.6 6172566.5 3174114.8 12165391.9 9744503.5 20364129.2 9770409.7 12501880.4 6766019.4 4537482.8 6506363.3 0 0 4886953.7 9821300.9 2046194.3 1629622.8 15186421.2 0 0 0 0 0 0 0 0 0 3311527.6 3120442.2 0 8900883.9 13787286.2 3719479.7 8597289 5408158.8 13247736 19250659.4 20624800.2 4182817.6 8278744.8 3276334.5 10560695.4 3191348.8 1550078.3 0 2602342.1 0 0 6992608.7 9950306.7 2384661.8 16195632.8 16074452.1 15317041.5 0 8603157.6 20799085.3 6175776.9 0 4035032.9 16622040.8 14282112 7408545 0 0 12822722.4 0 21015059.3 0 0 0 0 0 0 0 13912871.4 15049505 10550103.5 3807652.2 2820026.3 10074929.1 10868021.2 6615173.7 11554285.8 19504012.4 32704212.4 4030117 3392070.3 10021476.4 5362654.4 5429561.1 8303780.9 0 10230331 16877243.6 0 3389263.1 3199996.9 4712075.9 10954931.6 13343982.4 10967377.5 11681925 2513351.1 0 3529252 2697397.4 6872250.9 10827405 0 16684429.9 0 19906188.5 0 16228349.8 0 9802392.7 8817535.4 0 0 0 0 0 0 12890704.6 6259602 7489518.5 16842453.2 16607532 10156201.1 0 0 0 0 23453499.1 0 5315375 0 3152718.4 10469670.2 16131879.6 20313851 20967820.6 0 15194065.8 0 0 16683212.3 3087910.2 6406957 7873352.1 3950423.3 9509275.6 3455697.3 6382304.4 0 4294619.6 2941166.9 15838139.9 0 4922973.3 0 2911856.7 4335169.2 2277334.3 0 4346455.2 11199412.8 0 0 0 0 0 0 10014002.3 11965490.9 16724341 7965854.4 7624341.1 6307453.2 12367249.5 0 2453152.1 13762844.8 0 4742541.9 8985343.7 13520459.8 3683713.3 4767670.4 0 3675451.4 2719627.5 4476857 0 0 14471864 23696591.2 21138414.5 25166798.1 8603956.7 12038993.7 10148220.4 0 8950233.8 17624843.8 0 0 0 5457027.1 3828982.1 2423332.4 5596978.9 12129467.4 9296093.6 0 0 0 1557161.8 500.0358_61.8 C14326 Dimethoate 2M+ACN+H Unique NA 500.0358 61.8 4 500.2743_38.3 9975176.5 6406949.9 5922669.9 3827762.4 11161338 3068351.3 6410106.7 16421425 9439688.7 11566602.1 5136232.2 5820345.6 7267742 7621706.8 5983906.6 2599118.9 5514617.3 8801527.6 11113182.4 8744305.1 5027482.8 4973846.5 6645130.2 5106652.3 6565166.2 4014301.7 8274722.4 463567.7 13311012.2 4818123.1 6842368.9 2186002.9 4920774.3 5952448.2 7236405.4 3258939.2 7853753.4 8875898 5219595 8175699.6 14696868.1 4593559.3 6234294.9 3458828.8 5011701.1 3896497.2 5953557.2 9441833.7 2251567.1 5118432.5 0 5840301.9 5046014.6 6630979.8 5798221 4544352.3 7430832 5402224.2 0 8257085.3 12185762 11740378.5 7997527 10662238.6 15444246.7 763947.2 3623783.3 5126945.8 0 7344892.3 8559513.2 5831468.4 3831324.5 9636278.8 3883760.9 5975561.2 2061686.1 5525250.9 1990569.1 6358514 5463849.9 13812350.8 11064052.8 5301380.2 7631708.8 8435360.1 5538053.5 7484581.6 10056228.6 4609224.7 2351030.2 8626023.2 13415197.8 3950854.5 6697189.3 6937603.9 4828073.4 5225838.5 4861508.8 8873294 14693173.7 4663079.7 8699348.9 8488391.3 6621116.2 3165529 9704611.6 4764036.5 0 10882074.9 7547466.3 4375974.3 6955327.5 9367249.2 6130997.5 3406941.2 4589031 5854540.8 4574565 6352578.8 6558497.3 1618670.2 7982093.6 4849775.9 4669693.2 9133588.2 19346463.4 3574075.7 8459995.9 9696980.7 1893406.6 0 6751395.2 3620900.2 3860897.8 4805111.7 7906431.6 0 8072347.8 0 4835037.5 3674044.1 9294942.4 6378204.9 8902206.9 7295913.3 5494257.7 3663852 8931731.4 0 2977411.3 3557736.9 2719356.2 5536374 6722267.4 7091364.9 5556280.9 6380785.9 2150738.6 6656793 7641577.5 1032535.7 8533164.9 2900812.5 2880322 7762626.8 7333602.8 5076508.4 4909585.9 4800675 7317060.2 9316785 7518117.8 11826383.6 6887609.6 11326249 2735570.6 7886840 0 5809889 6111361.7 6425101.1 13785853.1 7150126 2238444.3 11390606.5 13174445.5 4921945.9 0 8432239.1 2696241.6 6806391.5 0 3581156.1 3213918.3 8515280.1 8690400.2 5358595.4 2283545.8 11164450.9 14619183.4 9012703.9 0 7694624.7 3124444.9 1625767.1 4575789.4 5816032.4 7060330.6 5600477.1 13646208.9 11873324.3 7808227.4 4137889.8 5570012.5 0 6209281.6 4114925.8 2580377.5 8143208.1 9287146.3 5209342.6 4079868.3 5806774.4 6901679.1 5789134.6 4200826.7 2662070.3 2277614.1 7046377 3489068.7 6651579 7617451.9 2420230.1 7085548.8 4577305.1 6462365.4 7614380 3365349.8 1898382.8 13707169.5 7226476.8 4756345.3 7931022 10711726.5 0 6216682.6 500.2743_38.3 C03805 Stearoylglycerone phosphate M+ACN+Na Unique InChIKey=GTPATKZCXDKGQS-UHFFFAOYSA-N 500.2743 38.3 4 500.3027_38.4 0 0 0 0 9398860.1 0 0 0 0 0 14157425.6 0 3730065.4 0 0 0 0 12706540.8 0 0 0 0 6026639.6 0 0 0 0 0 0 0 0 0 0 0 0 0 12332685.9 0 16345915.7 5221941.7 0 0 0 5836723.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9727318 0 0 0 7868221.6 12742448.9 0 0 0 0 0 12996668.2 0 0 0 0 12791751.3 0 8913429.4 10256642.2 0 7870817.8 0 0 6877470.7 16215276.9 0 0 0 4389747.5 18992997.7 4471661.9 0 0 0 0 0 0 0 8520982 12925054.9 0 6841060.7 0 0 0 0 0 0 0 9502461.2 0 9829923.6 9927630.7 0 11742669.1 8973285.5 0 17903683.7 5535362.2 0 0 10118308.8 10172423.9 0 11399427.8 0 0 0 4737475.5 3537771.8 7949654.5 303762.6 7728616.7 0 0 0 0 0 0 0 0 0 0 0 0 7868092.1 12974907.2 0 6319007.9 7815895 0 7216678.4 0 0 11814702 13236111.2 0 4626951.9 0 0 0 3158968.1 15256851.6 14152343.8 5054698 11488378.1 10979583.8 0 11336599.5 0 0 0 0 0 0 0 0 0 19947419.6 0 14932571 9267884.4 0 0 12218122.2 0 15435390.5 5805281.9 0 0 14719888.8 0 0 0 0 0 0 0 0 0 8906045.9 0 0 5373602.9 15835013.6 9152447.8 0 12086736 0 0 0 3410066.3 0 0 10969263.7 0 0 4754408.2 0 0 0 0 3506722.2 10787796.9 0 8323193.5 0 0 0 0 16874637.1 0 0 0 8508217.2 0 9834852.4 0 0 0 0 500.3027_38.4 C05463;C05465;C16868 Taurodeoxycholate;Taurodeoxycholic acid;Taurochenodeoxycholate;Taurochenodeoxycholic acid;Chenodeoxycholoyltaurine;Tauroursodeoxycholic acid M+H;M+H;M+H Multiple InChIKey=AWDRATDZQPNJFN-VAYUFCLWSA-N;InChIKey=BHTRKEVKTKCXOH-BJLOMENOSA-N;NA 500.3027 38.4 3;3;3 500.3211_36.1 10657023.9 7999259.5 4821651.4 3621052.6 0 6987517.3 28368502.3 30597859.7 18301103.5 10529271.5 0 11198466.6 6146018.1 0 18060499.8 0 8150247.6 0 16672921.1 7723698 0 18062730.1 23622143.7 8526935.1 0 4931946.9 0 13979020.6 20101390.2 6118808.5 12672742 20858026.5 17936662.9 0 0 12019245.9 0 9316790.8 0 10460216 14341431.2 5523980.5 18771811 0 14105736.5 16211354.8 10280218.9 0 0 0 14143267.3 13062872.8 0 0 11858082.1 10607055.1 11116135.3 15214509 30576565.1 11878254.9 0 11710788.5 15333181.9 12804241.7 0 0 13541980.8 8032639.1 37583988.8 0 0 0 0 15552616.4 0 0 0 0 15842481.9 8524754.4 7716428.5 0 0 0 0 10330000.9 0 0 10741379.3 0 0 11587316.1 0 18091114.4 0 0 0 0 6758440.4 11078287.7 9729033 4037933.6 0 15303221.9 0 0 0 0 28713080.9 11409750 0 18545208.8 6793138.2 12180611.7 0 7889069.6 16981185.3 0 0 9158714.1 0 0 9330574.4 0 0 9898233.5 0 0 0 9390490.8 0 29182807.7 13306278.1 18270982.2 0 16867097.3 0 0 10464698.1 30011829.4 12175039 6079840.5 0 9636451.6 13358052 10824654.3 0 0 5876298.6 12149155.5 13087896.5 0 0 9706045 0 0 10519392.5 8158342 9963562.9 11256624.7 0 0 15422281.8 0 13776578.2 0 0 8612995.6 0 9259876.5 0 0 0 0 0 11304900.9 11999992.7 13201021 34859668.3 10472841.8 12474113.4 8125846.8 19304790 8012713.3 0 9681658.1 0 0 32033834.5 6886445.1 0 10383618.6 0 0 10764578.3 0 0 0 0 12677067.2 0 0 15864704 17049455.9 22218400.7 18476877 0 11648323.7 10877892.4 0 0 0 17260467 0 12789198 14712850.3 11052085.9 0 13158975.5 21577853.4 0 6016904.1 5187546.1 0 21303784.2 13250648.9 0 19175294.3 6745527.7 0 0 0 15440851.7 1132552.2 0 10716474.1 0 16300596.9 0 6867329 0 0 0 9112488.6 0 17845641 13306827.2 500.3211_36.1 C09093;C17987;C17992 Fusicoccin H;Istamycin A1;Istamycin B1 M+NH4;M+2ACN+H;M+2ACN+H Multiple NA;NA;NA 500.3211 36.1 4;4;4 500.3514_40.8 0 0 0 2338227.4 0 0 0 0 0 0 0 0 0 1483584.8 0 0 2498391.9 0 0 0 0 0 0 0 0 4690263.7 0 0 0 0 0 0 0 1963449.2 1965090.9 0 0 0 11043884.7 0 0 5877326.9 0 0 0 0 0 11230217.7 0 2512108.7 0 0 4618131.9 1548890.5 0 9867960.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22454.9 0 2135241.3 0 0 0 0 0 0 0 6877158.7 0 0 2838695.6 0 0 0 0 0 0 0 0 1649079.6 0 3813342.4 2397828.8 3190385.7 0 0 2550529.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4684662.4 0 0 0 0 0 0 0 0 0 0 0 0 0 2521854.5 0 0 0 0 0 0 0 0 0 0 3223635.9 10842952.3 0 1972993.8 6395991.3 0 0 0 0 0 0 0 0 0 0 0 0 673367.2 0 0 0 0 0 0 0 5154852.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3144644.5 0 7780428.6 0 0 0 0 0 0 0 0 0 0 0 214527.1 0 0 0 0 0 2320900.4 0 0 0 0 2122610.4 2264664.3 0 0 9648186.3 0 0 0 5030537 0 0 0 0 0 0 0 0 0 0 0 2524536.9 0 0 0 0 500.3514_40.8 C13309 2-Phytyl-14-naphthoquinone;Demethylphylloquinone M+ACN+Na Unique InChIKey=UDYIPZFWVJJQJF-NCELDCMTSA-N 500.3514 40.8 4 500.6799_55.8 46578840.5 33406971.4 38153829.5 39773129.5 50556393.3 56986870.4 56263246.8 51274857.5 57060745.7 53298318.9 57007130 52907542.8 52094605.3 55096285.9 53925445.7 53099480.2 52698566.2 54489869.8 55140086.4 54211153.4 53869885.7 55762712.1 55758858.7 57472559.9 55824104.5 40292375 40160124 49367387.9 60163276.8 62345584.4 54314602.9 56904763.8 55116153.9 51342720.6 59816508 53686558.9 54869815.9 55149826.3 53166214.9 52891718.2 58190961.2 55805295.1 55667639.9 53392616 52227953.7 59282644.7 52144064.7 50576263.7 39566240 38166699.1 33125476.6 36843957.1 45252464.7 47026387.8 54031467.3 56524652.5 51009284.7 52483655.8 60182286.5 55026587.4 58939524.5 58544530.2 58286058.9 51512863.9 56234040.5 63346336.4 55988493.5 52605887.1 60951232.1 60153215.9 51322171.4 51702679.9 50211092.4 57572768.4 45807175.8 45381710.8 54974235.2 56937255.4 53947136.9 57000184.3 55680363.4 59578549.3 66720517.6 52008720.1 55821820.5 50985028.5 50720955.4 52775339.2 53400326.3 48360123.8 57711297.2 51948413 43848202.6 59572411.8 52777082.6 50949085 51761187 36347201.2 37487538.9 34810312.5 34069697.1 39551678.5 40089580.8 58182402.5 54923756.8 52360072.1 57655482.1 51275129.5 56124080.5 59859944.5 58767808.5 53909834.7 56789603.3 52939716.6 57606194.5 49143939.1 55697054 50156505.8 51533936.1 52213377.1 50621650.2 57553456.4 52982537.5 38985673.1 54390283.9 51881009.9 79171320.3 50777866.5 50201042.3 52215137.5 50703084.8 49601665.3 58742650.5 55197157.8 50021398 53899865.9 52954545.9 0 53827621.5 52591624.4 52691828.5 53417655.6 52940909.7 49995584.8 56622055.3 64891962.2 50315495.7 49556264.8 43833624.6 37283576.2 47472766.2 24801200.7 50035028.4 51244011.6 47223683.9 57060137.3 52912119.4 49734185.5 44334972.6 57508723.2 53684358.1 52917775.2 54121125.6 52834014.5 59291634.4 62101876.4 54252742.4 54267795.5 57449079.4 56825352.4 53723487 55448294.7 56176988.3 46209213.8 31681812.3 55586171.7 56595243.8 56955042.9 54790351.3 58621896 56856820 53667563.4 51245588.6 55539693.6 52325812.8 52588679.5 55521248.7 49560360.3 54621537.2 53121676.9 50295745.9 52702777 48912275.4 51549749.2 55989843.4 55740793.6 51566935.5 50000221.6 36141706.7 37057463.6 39877612.4 38932646.4 55307215.8 61018517.7 56022114.5 57210064 58764444.7 57971565.8 56066802.2 53944767.9 56504811.7 58875563.9 58644736.8 57782282.6 55250728.2 59715435.3 55975368.6 55733594.7 51397312.5 55922099.7 55181571.8 57313962.9 43296141.1 41731474.5 55513829.1 55237188.7 59732289.5 55091172.7 50500308.4 54245549.6 52641353.6 45898405.7 51740297.3 51422981.5 0 50709683.8 51866954.9 55841812.4 54519258.5 54719689.1 54365417.9 55075296.8 50618926.3 37774076.8 37405687.2 33455967.6 52557970.1 500.6799_55.8 - - - - - 500.6799 55.8 4 500.7797_59.7 0 3875146 1932320.3 1703912.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2550406.1 2337245.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2226171.2 2450457 3734070 3389754.9 2533169.1 2488644.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1627818.6 1849795.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2257075.1 2271884.7 3013933.5 3750680.4 2131911 1939815.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2137979.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2257408.6 1772463.7 3752423.4 3573484.7 1796811 2938899.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2019791.3 2810924.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1815179.5 2435322.7 4439877.1 0 2724279.4 1685014.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2231272.6 2913418.6 0 0 0 0 0 0 0 1315785.8 0 0 0 0 0 0 0 0 0 0 0 2896849 3077905.3 3604751 0 500.7797_59.7 C08937;C15428 Colubrinoside;Asiaticoside;Madecassol M+H+NH4;M+ACN+2H Multiple NA;InChIKey=WYQVAPGDARQUBT-UHFFFAOYNA-N 500.7797 59.7 4;4 500.8615_59.6 16581660 3059961.1 6010359 6124194.1 15010929.2 17309135.9 10974876 8242393.9 15289620.5 8566702.6 10323388.2 9077787.7 11631058.8 12404829.8 9668438.1 14252864.7 13410351.4 13043297.2 11861520.5 11513213.5 8771677.8 12360306.5 13064467.9 11118752.9 17198881.2 0 5254222.4 7762750.8 14982687.9 22973641.1 10509307.7 16918088.7 11137874.6 10196680.7 13027988.7 9402867.5 11990581.9 11346102.5 6856120.5 10852053.3 16790354.5 13486106.2 13339791.6 12002192.7 11128974.6 12991568.5 16400714.2 15405210.7 3210612.4 2478511.2 6193971.7 6021346 5636178 5622637 11205312.4 21931739.1 10369507.1 12079389.7 17659110.9 10220885.2 16218929.3 14664902.4 12813503.1 9130834.1 14210843.1 15175355 16066806.6 9362171.1 18608330.5 14559375.4 14121735.5 10986310.5 12283901.3 14032449.2 5904844.3 5196840.7 13815412 12103191.5 12125978.6 13529422.6 11354382.2 13081618.3 20352030.4 9959441.7 12777118.3 10072777.1 11479995.8 10889573 12496301.8 8517260.6 14239859.7 12365748.4 6424490.7 17648113.4 16397690 9588175.4 10780001 3517909.2 5170844.8 4929246.6 4829887.3 4974613.5 4203618.3 10918921.8 14091746.5 11148293.6 13390310.3 11796152.7 19871039.9 15990363.4 14087321.3 11827228.8 12577991.7 10214973 15704588.7 11188126.9 13372853.5 9602561.5 9707119.8 11169705.2 9701484.9 12193735.2 12515138.3 4334390.3 11905374 11915612.1 30214894.4 9971960.5 9175432.6 9815950.8 9496660.4 10343459.6 12304270 11863232.3 11859223.8 9888993.5 9074443.1 0 10576563.6 15280810.8 12095989.3 11827981.1 11379984.1 10445030.4 12145296.5 17143958.6 7208634.2 7749837.3 7880171.7 3972835.6 11204367.9 1758159.7 10210134.9 8715436.5 19021000.5 10956859.8 16008417.8 7821545.9 9638423.5 19197955.3 15042716.1 15552189.9 13445651.5 14831753.2 18269587.9 17858740.2 13695299.4 11790491.9 7928484.4 13671065.9 10976436.9 12990235.3 10539257.8 6277919.4 2256797.5 13371056 14031065 10909301.6 9665543.3 15484146.6 16207554.8 9871010.5 9995774 14385359.9 10007908.5 11602292.7 9306127.1 9439181.1 9021408.8 14088943.7 11945692.3 10398766.2 9970243.6 10476476.4 11390984.9 9449114.3 5838660 8991666.5 3190650.3 4759168.5 3333196.7 5583454.8 11951766.1 15394843.9 10428588.1 11451237.9 14708792.2 13052696.2 9772989 15745685.1 12987334.8 16308722.9 12268369 12509141.1 15081918.5 15605850.5 11314616.1 10115718.7 11291670.7 14413730.6 13599109.6 14643944.9 4383448.1 5714523.5 14351549.4 10841482.9 17673059.8 11282222.3 10352532.2 12282264.3 13137592.2 6608206 9737148.2 11330094.1 0 13137421.4 9924764.5 7970448.9 13666040.2 13977445.5 11814069 18856429.7 10623233.8 3062653.2 4445742.1 3335202.5 14191108.3 500.8615_59.6 - - - - - 500.8615 59.6 4 500.9055_65.7 15128494.9 18473251.4 20353005.2 22903699.8 15009414.7 16484080.8 15082759.2 19518079.9 20103744.9 20779920.1 19665786.1 21758565.6 20467930.4 17908003.7 19883347.4 15794782.4 15563219 18633525.6 19661801.4 17983230.7 20590707.3 18480854.5 15200091.3 19785805.8 17663853.2 19387426.1 20281829.4 18647684.3 19725356.8 16878494.8 20524507.5 14754044.7 21700651.8 17971237.7 18899716.7 19510354.7 17332423.3 20861674.5 21473096.6 21150079.1 22107272.3 18697274 19272380 18390914.7 23060863.8 21781870.1 15651517.4 17122153.6 20397258.6 21285607.7 21068475.2 18354065.1 34477824.3 20356124.3 19452046.7 17834104.1 19016121.8 20146983.3 17792413.2 19165394.2 18816739.2 17029896.1 17706530.1 19677106.5 17511504.4 19541917.2 16859634.8 19961698 18334457.7 18823760 17214098.1 18249809.3 18624362.1 18938508.6 20628875.7 21826042.7 18760156.8 19550460.1 17970754.8 18995495.4 19396957.7 19119432.2 18858119.3 18912010.1 18391431.3 17711124.2 18908920.9 19062758.9 19118221.5 18769038.8 17611849.7 18091435.6 19008265.7 16957925.1 19152925.9 18891201.6 19473588.9 18971577.4 18485902.7 20273721.5 18809135.2 18839797.2 17643856.1 19392693.1 19147358.7 19746352.1 19516285.8 20502548.3 16825772.5 19036052 18739913.6 20294252.1 21210590.7 19370871.8 18011505.5 19357097.4 20278052.9 20327060.6 19701674.9 19162234.6 18170704.4 20017607.8 18485159.1 19918545.4 20106162.3 19166449 14771119.7 19671037 19709329.6 20243397.1 19249705.3 20182675.2 20065622.7 20510390.3 19498909.7 20050513.5 20009908.7 4226976.2 20449519.4 19626454.3 19932541.9 20113107.4 18045709.5 20140111.7 19899654.6 19043659.9 20759797.3 20413019.8 20680011.7 16479912 17419955.4 15932074.7 16698243.4 21135881.2 13830660.6 18286417.5 16574803.1 19796268.2 18191703.1 18516659.4 18097644.2 18443610.6 16981842 18443966 19887471.3 22323059.6 20545265.7 20446191.6 22947713.4 19915060.7 20707636 20379616.2 20586700.9 19738535 18913185.9 18679113.3 20483597.2 20622831.2 22060329.2 19410595.7 19778819.4 23671445.3 18899111 17807811.5 18269642.6 19223774.2 21466373.7 20456103 21628862.3 18097865.7 18688313 20105566.1 19722403.7 19070798.9 19738278.3 19829148.2 20415828.4 9978276.1 18904721.9 18366021.2 20429852 18985767.7 18972772.7 17123999.7 21496068.3 21334678.5 17049973.9 21550913 22438163.4 23145787.2 20139781.8 20332703.7 17164842.3 20066264 19176432.5 19230458.4 20726816.6 20618082.4 19258484.2 19518883.7 19523419.1 18519212.9 20701409.2 20068318.9 16878425.4 19412406.2 18147257.1 19318283.3 18356876.2 20809997.2 19105396 20058855.8 19842287.3 20132282.9 6759758.2 18164519 19959937.5 21102432.3 20439831.1 18619105 18807916.1 15498448.8 19850462.1 18272942.3 18022568 18537130.8 18197294 500.9055_65.7 - - - - - 500.9055 65.7 4 501.0287_62.3 5437908.4 0 2873092.8 4436565.6 13289841.3 27378489.6 40069371.1 26765370.5 24281060.8 17007849.2 43745649.3 30844976.7 18815903.7 28791780.8 37009197.2 31156140.3 24516754.4 20882579.5 22481703.7 19638740.9 15937706.6 34340800.6 37731230 38523054.2 24283955.7 3076693.9 5824269.9 21545118.5 25565758.5 28406267.2 19842052.4 27799515.8 18822013.6 27170751.4 27372142.4 28484845 18795330.1 22195893.7 34408393.1 14761162.8 11825540.8 24393072.8 17940136 13866042.2 13594573.3 24320277 8378752.7 7998573.2 7540969.7 2083105.1 0 0 2998515.8 3576268.1 18508658.9 19958865.2 21912196 15917685.7 43747730.3 31076570 24195184.8 42363599.2 29541857.8 31496695.5 40815669.8 24651702.3 20360267.9 32180175.7 21848531.9 19843215.7 21565882.5 14372990.7 16764118.3 20027036.6 4003233.3 2343517.3 24200587.4 27275764.6 17793034 19987697.1 17879364 38172937.2 18679947.2 23341824.5 30616619.6 22074251.3 14383198.9 26459676.9 17198073.6 21294123.7 39600973.6 16634856.7 8322631.2 35549685 16908867.6 25087031.2 10449129.7 3790934.5 4223474.6 0 0 3450325.8 1634909 51553229.7 19113878.2 28042864.5 17900819.6 9783663 24421193.5 23478571.8 37449301.2 29287486.6 20951149.7 22610162.2 22812446.7 15420595.9 17909533.9 29458287 25229283.9 15672424.1 32305267 22950183.3 18964198 2535054.1 15339381 12752708.4 30898304.5 21756100.2 30497474.8 25928080.9 29007537.8 12203747.1 16705251.6 17446898.9 13951334.5 34459303.8 34915957.7 0 24778676.3 16669895.4 21739682.9 13602396.3 20454566.2 20602609 18145631.5 44332020.6 4520682.3 5389179.1 0 0 5784081.4 0 33064670.3 29531687.2 27248524.8 54741947.7 16906075 26738151.3 8838379.8 19241893.7 19224871.8 14982324.9 24696631.9 16187439.6 25335160.6 21462541.4 12265965.5 10700829.7 39330652.7 41108428.3 25033268.3 24320606.9 28257747.9 7342979.4 2783143.1 27693134.9 14858983 35654531.4 18497514.7 20745984.9 20631012.3 13876048.2 22780790.1 19776211.8 19111805.2 15620996.7 35522439.8 13624079.2 27253875.2 13730217.8 13156305.1 23582825.5 7959442.6 12842336.8 24257942.1 29522494.2 6415694.7 8626363.1 0 0 4944007.2 2148770 19019074.5 55169218.9 33715296.4 29819412.2 38512770.9 35217394.8 29398341 16235322.8 16541585.6 29422883.9 17960885.4 29582861.5 17799344.8 35612908.3 21410683.6 25089766.5 11253360.3 22998326.5 15829130.2 22575415.4 0 0 18223416.4 20923224.9 35025345.1 27190720.2 25047830 15446098.8 15990461.8 6347087.2 17797859.7 18157782.9 0 12341367.2 15527555.8 29527157.9 16160143.7 17292330.4 26300043.2 25443974.3 18455154.6 2754530.3 2464146.7 0 12629646.6 501.0287_62.3 C00190;C00935;C01623;C18094 UDP-D-xylose;UDP-xylose;UDP-alpha-D-xylose;UDP-L-arabinose;UDP-L-arabinopyranose;UDP-beta-L-arabinopyranose;UDP-apiose;UDP-D-apiose;UDP-alpha-D-apiose;UDP-L-arabinofuranose;UDP-beta-L-arabinofuranose M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple InChIKey=DQQDLYVHOTZLOR-QDHANXEVSA-N;InChIKey=DQQDLYVHOTZLOR-IAZOVDBXSA-N;InChIKey=SYVORCSTSYHSPN-VPPDZDBCSA-N;NA 501.0287 62.3 4;4;4;4 501.2683_97.1 3988222 1130541 0 0 2396399.1 615955.9 0 812690.1 865808.4 683774.2 2130322.2 834408.1 0 1220107.9 838334.3 630670.6 949921.2 636191.4 779510.4 617890.7 1792947 1025165.2 1889091.5 1054824 220155.2 0 0 274520 1852021.5 1227266.2 537173.4 1915552 649474.7 902343.7 2382450.1 723657.6 693346.9 848697.9 0 0 1110341.1 563473.1 1170417.3 2251186.2 3285535.7 3121756.8 4116602.1 2114301.6 0 0 1994018.5 1400347.6 0 0 283475.6 1185611.3 1346145 1353551.9 2030904 1171491.3 1343365 3536907.1 3113393.7 1387013.4 3643036 2077845.4 1710797.2 1519799.2 810351.2 3224933.7 2133949 328283.7 1164635.8 1216320.3 1414892.3 902324.8 1812552.1 2977443 1035793.3 2399036.9 1116972.2 4996800.5 3756864 665178.3 1172145.2 1839198 1613098 1113558.2 1551803.8 347862.4 552608.3 179120.9 470876.8 446474 950010.4 248950.7 1338049 0 0 1007884.4 2180368 0 0 2794941.9 817966 0 2686772.3 1039586.9 0 3833526.1 3135384.7 1265472.6 2056982.6 589874.1 1916380.1 0 0 852426 549057.1 804176.3 619402.2 753321.9 343064.9 0 0 1167016.1 3514440.5 215657.7 1031714 1514935.1 478707.3 0 807575.2 1686619 891095 0 501918.7 0 0 0 1394910.1 0 410289.9 939432.8 760057.5 631634.9 2486360 1879428.3 4054880.6 3471755.7 0 0 0 735200.8 1512440.9 0 0 68616.7 927885.5 2176685.7 493360.2 4052918.3 1938749.2 295040.2 1345062 689555.6 1366240.4 0 0 0 1437584.2 686821.1 2887251.2 0 0 0 287781 1034423.5 559230.3 1117596.1 2338869.9 0 0 2007068.9 2136266.5 1358375.7 2075114.9 1462761.5 626356.3 2367122 0 2691662.7 1522765.3 1292096.8 822054.2 1007865.2 0 494926.8 1528701.4 2357370 479293.3 0 1326571.1 1096050.5 2245996.3 954781.1 995964.3 1896569.7 203782.3 397402.6 1647191.4 2414113.4 3465911.4 4609532.9 2749645.5 1096839 2600698.8 573894.3 1384581.1 1034922 896587.8 1983057.6 0 770981.7 1261741.6 2138169.3 1392674.6 1852938.5 1302489.9 3120220.5 510569.5 1231527.6 0 659942.6 0 0 0 2478505.5 258598.5 0 0 388297.2 552809.7 0 0 0 0 501.2683_97.1 C07996;C17411;C20542;C20593 Dehydroemetine;o-Methylpsychotrine;12-Dehydroemetin;13-Desoxyterpendole I;beta-Paxitriol;10beta-Hydroxypaxilline M+Na;M+Na;M+ACN+Na;M+ACN+Na Multiple NA;NA;NA;NA 501.2683 97.1 4;4;4;4 501.3253_32.2 920383.7 0 0 0 0 1963691.3 4569052.7 0 1628314.2 0 0 0 1368003.1 0 0 0 0 0 0 0 189052.3 0 4330799.2 0 0 0 0 0 0 0 534242.9 0 0 0 0 0 0 0 0 2070672.6 0 0 0 0 0 1507377.6 0 0 0 0 0 0 0 0 0 988746.2 1099264.9 904465.6 6118002.5 557865.6 0 0 2605660.4 0 0 0 0 0 6963559.6 0 0 0 0 2264080.5 0 0 0 0 0 0 0 0 0 0 0 976813.1 0 0 0 0 0 0 0 3101694 0 445182.5 0 0 0 0 0 0 0 1054326.6 0 0 0 0 4323820.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 753257 0 0 0 0 0 4728065.3 40235.7 0 0 2753212 0 0 0 3407951.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 636058.1 0 0 598186 0 0 0 0 0 0 0 785991.3 0 0 0 0 0 0 0 0 0 0 6409059 0 0 0 1189936.2 0 0 0 0 0 4080109.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3374251.7 0 0 0 0 0 807941.1 0 0 0 1468602.2 0 0 0 899520.8 1293428.1 0 0 0 0 0 0 0 1124913.1 0 0 0 0 971617.3 0 0 0 0 0 2935454.7 0 0 0 0 0 0 0 0 501.3253_32.2 C08807 11-Deoxocucurbitacin I M+H Unique NA 501.3253 32.2 3 501.3927_25.8 1782072 0 0 0 2284194.5 10380717.6 10048277.7 6903125 10042012.5 10657527.8 3132517.9 7031638.4 1434133.6 1696777.5 5779572.2 5918831.9 3312052.9 3946329.7 5158262.1 4592804.9 8186517.1 9575174.5 9057688.3 3040427.8 3237894.9 0 0 3744224.6 9901990.3 2963583.8 5185869.3 6976357.7 7579937.5 6404144.9 1565196.3 6269532.2 5240298 5153183.5 2930268.4 2132486.9 4788626.7 8301075.9 9424841.6 3162464.3 7001815.6 10655929.6 6808691.3 3160476 0 0 0 0 0 0 4825373.3 4633237.9 4486697.4 4394584 4004308.5 4727668.6 2538252.4 5451776.9 4733063.5 4020767.3 2901559.3 7796107.7 15253826.8 5527087.2 6693045.1 3426506.8 4659107.7 3546589.2 7128568.3 4203727.5 0 0 2152177.1 7500769.2 7689776.9 6935479.3 4272429 5858128.9 3164362.5 5303823 10454239.5 12932560.5 11084942.8 3351918.5 5318568.1 2431371 3859844.5 5466860.9 3350508.6 2232957.9 6664921.2 8140812.2 11475335.9 0 0 0 0 0 0 6707990.6 9844031.1 5750702.3 4353309.3 4286897.3 6717626.2 7856621.1 2714849.9 5391404.1 3515064.5 2999525.8 8468742.3 3813040.8 8322792.6 3055185.6 4468233.5 12448925.4 2305982.1 5880480.2 6686817.9 0 10351598.6 4960921.8 4015764.9 4328376.2 4887283.3 5388150.7 2660417.3 12214583.5 4858932 6336289.9 3407340.6 6864948.7 1692762.8 0 9090412.1 3994893 7647020.2 5520132.3 2231956.5 1205866.5 11358349.2 4314717.4 0 0 0 0 3778127.8 0 10520422.4 596702.1 9571683.7 3126345.6 3119305.1 5442385.1 4115590.4 4425690.8 5477815.1 7979998.4 3783072.2 7638911 2190499.1 6410116.4 11843211.7 4891063.8 5953309.7 3017371.4 5111926.4 6564051.6 5780619.2 0 0 2366122.4 5325063.2 3252082.6 4626247.2 5223977.7 9061387.6 4106163.6 5513824.3 4720940.3 6535071.6 1917719.9 6595481.6 7256153.1 0 4151921 5435643.7 1375133.6 15273131 6801090.8 8494875.1 4546327.7 0 0 0 0 0 0 5946571.2 11713677.6 6571888.2 5727463.8 6033610.8 3143397.7 6978386.3 4133517.6 6098323 7604263.2 8629075.5 5581480.1 6957743 3491119.6 15288575 4299071.4 2565157 8711547.7 11876872.9 5799175.7 0 0 10027224.2 4960539.7 0 4771726.7 3477934.3 4732952.2 5251688.3 3920621.9 2282384.4 2481520.6 0 4344799.3 4086241 4996585.3 4052969.4 4646330.7 2873745.8 8469013.7 5772489.7 0 0 0 2315196 501.3927_25.8 C15379 3beta-Hydroxylanostane-711-dione acetate M+H Unique NA 501.3927 25.8 3 501.9862_159.2 0 8096378.8 3811467.1 5231321.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5497960.2 4753918 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1806410 253449.3 4924335.5 11280449.4 3928985.7 3891400.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9140603.4 3641100.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4333530.7 3123728.9 2488279.4 3667809.4 1690440.9 2884318.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6062672.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12524552.2 8188422.7 4105727 3954565 2525899.5 1185328.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9413330.7 1398412 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10707023.8 7598889.2 3889545.6 4667269.5 2461417.2 4237074.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11014056.7 3956757.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4084928.9 1826395.3 2718022.6 0 501.9862_159.2 - - - - - 501.9862 159.2 4 502.033_61.9 0 0 0 0 2473785.2 4000261.3 5969336.2 4244146.9 4343044.2 3944304.8 5988427.7 4397335 2672313.8 4930050.2 5398931.4 4749537.6 3817800.1 3980968.3 2191710.3 2298666.2 2692836.2 5666088.7 4789377.2 5417902.2 3332619.8 1145840.9 0 4415943.6 3886182.3 4087297.2 3292124.9 3862901.6 2637825.5 4510104.2 4393937 4020300.8 2743173.3 2737713.1 4030219.8 2895402.3 3270739.1 4058247.8 1980268.4 0 3268271.2 3612120.5 0 0 0 0 0 0 0 0 0 3272863.3 3044014.9 2832038.2 5873663.7 4354782.8 4552953.5 7426717.7 4566291.4 4587866.3 5931374 3738598.7 2979934.5 4210711.4 3330561.3 3046095.7 4373514.6 2943971.4 2496067.3 2701059.9 0 0 3699199.4 4627569.2 2339978.4 3744371.8 3104229.4 5632487.1 3492394.5 3353255.6 4271788.6 3430176.7 2363489.4 3822637.6 2831057.6 3646953.2 5249834.2 2378480.4 0 4976738.3 2703700.7 4500721.8 2701427.5 0 0 0 0 0 0 6136218.5 2742142.5 4134579.8 2786980.3 3316275.8 3844267.2 3966162.1 5060214 4746781.6 4344316.2 3691262 4347128.2 3291944.8 3441391 5227586.7 4402198.2 2880944 4687747.8 3831228.1 3151530.2 0 2201658.6 2072842.1 5576230.2 4665640.8 3459319.1 4030506.6 5124796.3 2473799.2 2608451.4 3500650.3 2231498.5 5292879.8 4481062.6 0 3514254.4 2883416 3890707.7 2565617.3 3911783.5 3341891.3 3322054.2 5902368.3 0 774979.6 0 0 0 0 4576414 4195060 4948812.1 7148429 2769409.3 4522062 0 2908132.8 3665443.7 2635386.2 2791713.5 3249021 3883270.4 3802138.9 1933550.9 2538124.7 5661548 5225892.5 4179821.4 3972032.8 4478690.2 0 0 3985885.5 2790886.5 4939472.4 3245116.6 3043041.3 3929659.2 2543960.2 3422985.6 2969279.2 2994205.6 2792496 6252219.1 2463456.6 4325970 2593538.2 2751849.6 3728256 0 2788912.6 4225134.4 4880124.9 0 0 0 0 0 0 2236221.3 7646741.2 4760144.6 4608155.1 5228676.7 5029404.5 4477005.4 2784737.6 2597194.7 4756622.1 2374237.3 4587747.2 4008336.2 4635756.2 3646867.6 3862515.7 2607751.8 3501090.5 2535430.9 3656335.7 0 0 3128300.7 4438410.2 5280888.5 5367096.5 3483023.6 3165429.1 2989234.7 0 3015814.6 2908681.7 0 2134208.1 2729986.4 4623079.7 3201774.6 2897537 4275677.5 3332745.9 3278984.4 0 0 0 3146595.4 502.033_61.9 C11123;C13844 Pyrazolate;4-(24-Dichlorobenzoyl)-13-dimethyl-5-pyrazolyl p-toluenesulfonate;DCEBIO;56-Dichloro-1-ethyl-13-dihydro-2H-benzimidazol-2-one M+ACN+Na;2M+ACN+H Multiple NA;NA 502.033 61.9 4;4 502.2659_99.2 3399701.5 0 0 0 0 782108.8 0 0 0 0 0 0 0 778734.9 0 0 813813.2 0 0 835172.7 805696.9 769647.3 833373.5 911367.4 854706.9 0 0 0 1125970.5 816699.3 821600.6 880108.5 0 738632.9 0 0 0 788008.8 0 805375.8 0 0 806176.7 5252388.7 0 0 0 0 0 0 1985910.6 2024109.8 1560742 1868430.5 0 0 0 0 0 0 0 3709866.6 0 0 0 0 1110793.1 0 1057498.6 632614.9 0 0 0 2887087.5 0 1089029.1 0 0 0 0 0 2649682.3 0 2885907.7 2103466.9 0 0 0 0 0 0 396435.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 549651 749978.2 655340.1 689912.7 442895.8 651865.4 567037.2 0 807188.2 0 0 0 0 747574.4 710227.1 0 2304656.7 624487.7 0 0 0 0 0 0 737054.3 0 0 0 0 0 1292243.1 1214110.7 3771879.5 0 2663294.9 0 0 0 0 0 0 0 0 2138468.2 0 900142.6 1811368.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372144.7 0 0 1492273 0 0 1754889 0 394874.2 0 420454.8 3892050.9 187176.4 392364.9 0 3038976.7 0 0 0 968387.1 394261.4 0 0 0 0 0 417300.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3167757.3 759798.2 3380529 1704273 731995.4 0 0 1271537.2 0 0 2991768.1 2133609.3 0 736419.6 427078.6 0 0 0 0 419849.9 0 0 432034.6 0 453530.7 0 0 0 0 502.2659_99.2 C11302 S-Octyl GSH;S-Octyl glutathione M+2ACN+H Unique NA 502.2659 99.2 4 502.2926_37.9 86713353.7 88873813.1 99339622.3 88607840.9 71585132.9 56520139.8 66127056.8 72014217.8 61892594.4 121597790.7 83059145 67906566 84596948.8 89739966.1 60005497.2 172160768.2 57812600.9 101813164.3 193618933.2 75789921.2 63034677.6 79706782.8 64176163.7 96519648.9 94233314.2 85962956.3 103289793.1 143526608.7 75293760.8 54363372 78779948.7 84969491.2 120449387.9 118555535 50042541.4 97398150.3 81312912.5 65370639.1 62180297.4 83065813.1 77809030.9 57141652.4 83099730.6 90233457.5 175831020.8 52339288.3 120197887.7 100412972.3 90186067.3 104985035.9 61171772.4 68171382.7 82669533.8 92495355.7 107013646.5 72753826.3 86963115 102484013.7 44266384.6 59729552 118068354 58375909.1 98516128.6 88054475.4 176995912.2 92839133.5 79623699.5 82103680.9 39102982.1 96152143.1 71774308.8 78915267.8 46733271.4 61853686.8 86297647.4 102971220.6 79460911.5 68593984.2 119000878.9 49923101.3 102957014.1 93861484.5 60003101.7 56458255 142813584.6 65436199.1 113543659.2 191408070.7 81953212.8 85331727 117131333.2 96568136.7 109227885.7 71418957.6 60445455 144757867.4 63610536.3 85491111.5 104269284.6 80494784.3 66996801.3 110863416.6 83614915 46579879.7 107659871.4 131600845 62088239.3 83898092 67925547.7 72163292.9 55839816.4 119256949 95622552.4 141649075.4 74748833.3 81294178 69191238.1 60851886.5 67986220.3 56483161.4 117458397.2 55282804.3 94083864.1 105476203.7 113361561 94034326.3 60550914.9 91267828.6 122378732.4 131201487.8 80551864.3 108272526.9 112797717.1 190689471.4 76935826.2 111735018.5 53192898.7 29452078.6 66630615.5 102623933.4 113530643 121067952.9 115073916.6 101242860.5 57129320.9 82539126.7 70811067.6 83944564.3 72405630.6 88289244.2 96127035.5 96199749.9 49712819.9 93794300 53115452.2 129225432.8 85355545.4 126640209.5 114822205.8 117666628.6 117164695.8 113896791.4 115068528.8 97797886.9 152946259.5 75883790.3 59073865.5 68342267.8 67013118 87636287.3 91112983.2 96612295 120146975 83618175.4 77529099.2 175601323.3 55639413.2 90799379.4 78318888.9 91809058.1 51245143.1 53895596.6 57313494.1 133543612.7 68096678.3 126343380.1 160727896.5 60444190.3 88115941.9 114599688.5 92166741.2 70190929.4 35318345.6 69077335.1 140243228.1 117454645.5 68964455.7 56154773.7 64494057.6 50453888.3 113989627.9 61370758.4 97446766.3 57783567.4 97600240.7 151563087.1 53633546.5 89396908.4 122091218.4 66314793.5 104550016.6 164088474.1 58619755 106965136.2 20538533.9 77708773.9 98593873.3 73449234.7 55463904.4 47489099.9 119546817 67991232.5 95164078.2 92147558 84831325.3 127472949.7 85142417.7 35638334.7 90340150.3 122439173.4 103855908.3 78599906.4 91429519.9 84300383.6 57408343.1 81070753 82863277.8 94867486.6 64716078.2 70777602.5 143008987.3 112394615 139452131.7 84036590.5 103587277.1 86363911.9 97873935.3 502.2926_37.9 C06999;C20555 Fexofenadine;4-(1-Hydroxy-4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)butyl)-alphaalpha-dimethylbenzeneacetic acid;Aflatrem M+H;M+H Multiple InChIKey=RWTNPBWLLIMQHL-UHFFFAOYSA-N;NA 502.2926 37.9 3;3 502.3339_37.1 0 88469778.2 42258810.8 19366806.5 77104585.2 53212781 61010568.3 72957418.8 61809705.1 106174828.3 99229011 78410217 92360831.5 97307251.9 61171168.3 0 51920446.2 78985587.3 0 78298501.7 65873390.2 87316859.7 58819252.2 76340108 109366884.4 55930324.1 6407477.9 167032299.2 72877597.2 52694796.1 77676860.7 90347873 129494793.4 63059173.3 49496167.9 118277201.4 91099038.2 77370151.1 80688601.7 100656264.7 91866141.6 74317985.7 86468777.4 20029175.1 0 61653242.5 0 0 91817152.5 5018447.2 28358874.2 49591956.9 30937545.6 90668435.9 73557399.7 68029274.7 83374299.5 96148031.7 45972929.3 59002711.1 115033904.2 60200720.2 73917297.3 94492126.7 127610125.1 0 41467327.4 79518178.2 44254601.9 70306965.6 77047122.7 85207235.9 32810461.6 45848981.8 62012191.3 47745283.8 80142884.3 53529638.1 79224573 35350082.7 110823583.3 43878368.3 0 39621975.1 108113750.4 60356747.2 114142967.7 185732826.6 84572970.2 89122595.2 0 41455889.5 115475863.5 84551145.1 0 0 34422878.6 56437683.9 50320869.4 39391017.9 57666953.3 92247383.1 42173511.6 53599246.6 109542329.1 94256941.9 67197844.4 93311043.6 73398806.2 99571378.6 49113454.9 126047148.9 84073168.4 131951265.5 65883797.7 85776985.7 48970145.1 68241576 41872450.8 71117089.6 122316099.5 67574753.8 82397079.4 31330245.8 96395202.5 99165575.8 1534863.5 57715579.6 106221440.4 122397272.9 72596912.1 97236572.1 96421467.3 164657579.4 66563739.7 71448217.7 46574141.4 10697883.3 52901523.9 66929758.1 104620805.1 122942782 0 83335569.8 49087442.4 87947060.2 61138386.4 50180625.2 65830646 80137276.9 95471589 64965481.4 27530120.6 87720512.2 48733246.5 128797971.9 78235148.4 122808284.6 110195134 112216102.4 111467275.6 115709414.5 72706750.3 103450292 146421790.7 77598326.9 58533612.5 63559779.9 37130327.3 80058303.7 91777379.2 90947068.3 116670861.7 76235330.1 69515602.7 14562454.8 48365270.4 87736830.6 77959948.8 64869251.6 48202907.3 53774295 57125723.2 87981323.8 65611149.4 121315253 0 64350275.6 92231932.8 39061227.3 81608863.1 73015873.1 34156463.1 69447548.1 137039677.3 103842396 21786290.2 30847708.5 18536730.7 30752523.9 68205464.3 33086347.4 47824513.2 50713433.6 95901196.6 153834840 52134791.6 75164222.6 59804260.5 65498782.9 90191879.5 82961469.3 59232948.7 94179262.3 25415673.1 18715801.7 51783072.7 40171357.3 57446244.5 44506461.1 29468999.3 64727101.2 54645305.2 52204582.3 91586343.3 126520427.4 100851557.1 44007674.3 85784403.3 137478558.5 100897362.9 72260030 89253753.2 85282128.8 0 74751644.4 82375031.6 66070834.7 60162459 64432903 115614470.6 100387018.6 151843750.9 76777311.5 97550831.2 85042430.5 77545800.5 502.3339_37.1 - - - - - 502.3339 37.1 4 502.3743_19.6 16437951.3 0 0 0 0 0 0 0 490611.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 518545.3 0 0 0 0 3318964.4 0 0 0 0 0 0 0 0 563030.2 3613155.5 471172.4 0 0 0 0 0 0 0 0 0 0 777266.1 0 0 707418.2 0 0 823276.6 886309 0 0 0 999919.1 0 918806.5 0 712986.7 0 0 708649.7 0 0 0 880483.4 0 822321.2 0 1103957 0 0 0 0 0 0 0 0 0 0 0 0 0 14339916.6 0 0 0 0 0 0 0 13990927.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6279508 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4141942.6 0 8472446.9 0 0 0 3728151.5 0 0 0 0 0 0 0 0 0 939756.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 426914.7 0 0 0 587991.9 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 616551.6 0 0 0 0 0 0 0 0 0 0 0 0 3298514.9 0 0 0 4223791.5 0 0 331116.5 0 0 0 0 0 0 0 0 0 0 0 16711917.3 502.3743_19.6 C11604 N-tert-Butyloxycarbonyl-deacetyl-leupeptin;N-t-Boc-deacetyl-leupeptin M+NH4 Unique NA 502.3743 19.6 4 502.3969_25.4 0 0 0 0 0 2653379.3 2769039.6 0 3061857 0 0 3162296.7 0 0 1603156.9 898328 2804132.1 0 0 0 0 2529220.8 2638529 0 0 0 0 0 2462607.7 0 0 0 0 1451505.1 0 0 0 0 0 0 0 3351395.6 596356.3 0 829992.4 1921332.1 2530081.9 0 0 0 0 0 0 0 0 689380.6 447779.5 0 903287.5 869409.3 0 735504.3 1143543.4 0 0 0 4817192.5 0 1908507.5 0 534239.8 0 2322866.1 273362.2 0 0 0 2332406.9 2074476.6 1550965.4 1356834.8 1292942.5 0 1152241.5 3605603.5 3931793.5 3388428.9 0 0 0 337893.3 308818.1 0 0 0 0 3130617.3 0 0 0 0 0 0 0 2611860.6 1051802.7 0 0 1229333.3 0 111338.9 0 0 0 2786579.3 317190.7 3909147 0 0 3532618.5 0 0 1305696.3 0 1695263.9 0 79835.3 0 0 0 0 2294088.4 0 0 0 0 0 0 0 0 0 0 0 0 2344475 0 0 0 0 0 0 0 3199892.2 0 0 0 0 0 0 0 0 0 0 0 0 0 3593604.2 0 762785.2 0 0 0 924557 0 0 0 913303.8 0 0 780462.2 2014270.1 267612.5 0 0 975227.3 0 0 0 0 0 0 0 3492367.1 0 0 267158 0 0 0 0 0 0 2438620 2621136.7 1799879.2 0 685812.9 238352.6 0 0 1257585.3 2834464.5 2176949.6 0 2393039.7 307131 4705196.2 835138.4 0 3166798.9 3710604.3 1748121.3 0 0 0 0 0 356602.8 0 0 0 0 0 0 0 0 0 540492.9 864711 1355114.9 187441.6 0 0 0 0 0 0 502.3969_25.4 - - - - - 502.3969 25.4 4 502.6313_56 2814556.3 30603057 13773533.9 27094168.3 7287552.5 0 25389256.1 0 0 0 9743868.3 6718485.9 0 0 0 7310250.8 0 10850558.5 0 0 0 6937776.6 6867035.4 0 7007229.7 22200036.9 36212077.5 14339670.3 0 0 8957337.8 0 10931709.7 0 9754610.6 7718087 6901627.6 0 9281247.5 8482965.9 5746018.5 8055115.6 8060691.8 5639131 0 0 8823818.6 0 18224550.2 22798639.9 22738525.4 30917011.8 31889827.3 29375061 6988188.4 8993576.6 8658288.7 6511603.7 7039914.5 6915537.1 0 0 8644438.3 6812884.2 0 0 9317825.3 7754345.2 0 0 0 10849805.3 0 0 25997135 32310016.3 0 0 6025505.7 6877760.9 0 0 10507286.9 6040127.4 0 8229251.3 7048465.2 5628343.6 0 11032637.7 8411821.3 6309870 13193642.4 7504900.6 0 15029710.3 7272423.3 17439964.8 20032791.2 23831799.4 18936373.4 18158420.7 19270320.1 0 7462906.3 5717919.4 0 0 0 0 0 0 0 0 23613867.8 0 0 0 10559104.3 7042233.6 24276682.9 0 6798679.9 20406063.4 7150256.9 5791557.3 15217598.5 5242656.6 5453568.8 18573611.6 7406310.5 7505854.9 7131490.6 7239362.8 0 0 7243163.4 0 0 14905061.5 4886354.6 4606800.6 0 0 0 7542642.1 26965873.6 30541083.9 31280609.3 23090818.3 29916702.6 11533409.5 0 6745157.5 0 6882099.9 6859156 0 0 8944580.8 9511506.7 7591240.2 0 9656020.7 0 10175281.4 9809370.2 7066720 0 7808205 7094439 14539523.8 0 19616824.7 14919932 0 0 7759625.4 0 0 0 7246632.9 7287391 0 6756150.8 0 6170687.6 7758957 0 21112582.6 8173470.2 0 0 8564558.2 0 0 42908529.9 24168161.6 24957394 17874480.6 24862157.5 31437518.5 0 11437210.4 0 0 7882478 0 6189446.4 6003002.7 6611857 6508849.3 0 8058362.2 24670348.2 0 6634613.6 0 0 0 7778806.4 8726347.7 22015286.8 21842092.5 0 0 7071913.5 6730005.6 0 0 5513803.8 30560564.3 6720650.6 5973332.8 0 0 8491449.6 4785996 0 7622682.7 0 10786368.2 5696086.5 21433652.3 16997911.6 19207191 6660082.2 502.6313_56 C16337 3-Hydroxy-OPC4-CoA M+2H Unique NA 502.6313 56 4 502.6778_55.9 24544033.9 0 19637711.1 0 28065616.7 28134195.1 31609146 29425688.1 33261424 34893612.5 29774077.3 27866119.9 33882411.9 31123696.6 34531893.5 28545653.6 31995109 25350878.3 33386587.4 29966530.1 34017341.8 28835958.4 29687375 37234391.3 28089265.4 16742713.7 0 22829854.9 34820205.4 37204633.6 24928596.3 34536608.1 33887823.3 31324946 31840900.1 28389096.7 29571142.7 33461997.1 28419974.3 26748769.1 30599755.1 30487735.9 27200036.7 28057718.2 30034708.1 33535165.6 27161135.1 29505814.2 18858906.3 15054106.8 14599451.1 19024988.6 17705304.9 20783144.1 29716162.3 29900963.8 27988047.9 27342863.6 30843575.9 30258677.5 30992087.8 34657439 33015057.6 26750210.1 37691046.7 35985096.8 29415949.8 28288721.2 36076765.1 34643188.6 30799908.7 25944457.5 31015828.2 33824415 24162358 0 29446106.7 35690133.3 30608209.7 32278080.1 33719137.9 36213754.8 36582755.5 29992426.9 32666126.5 24962472 25801464.3 27473307.3 34561051.8 28025523.7 32157742.8 29186772.5 20656419.9 32106834.3 31811211.3 28327649.7 29277267.8 19230260.2 20145077.2 16027754.4 15751174.9 19254075.6 17055664.2 35597269 30469809 27860174.9 32579330.6 31204435.2 28622155.3 37298570.7 33805331.3 31722978.1 35499035.2 31327875.6 35109108.9 29873934.3 31984429.9 30826804.4 31416130.5 28503009.6 25309235.9 37162963.1 29553059 16019601.3 28917485.4 27345711.6 40366754.5 28517026.3 28927460.7 30241193.8 25011019.6 26625794.6 28887655.1 25896751.2 30817184.2 34362391.1 27488880.8 0 30619569.7 28385860.5 29838750.9 28347585.4 30405156.2 28941053.8 36672581.8 34616455.3 26705390.4 25117699.5 23062895.8 18511039.5 18511087.7 13370774.1 29286772.7 28566596.2 30789176.8 32341960.9 28826652.5 25813098.2 30748647.1 30517177.8 28320007.1 28875577.3 34356837.7 27722192.2 35836895.6 34427708.9 25080572 27656354.1 34364028.8 30408140.7 28656038.9 31548289.5 33036470.9 20054124.1 16778224.1 31928952.2 32328041.2 30427726.3 32674170.7 33799200.6 36038691.3 31546675.3 28860426.1 34429337.5 29021446 31788633.3 29514252.4 25317779.7 31553124.2 31123273.5 28361324.8 31071761.9 29005840 28638150.9 33099026.3 33661121.4 0 25435445.8 14775963.3 18381958.7 17318161.2 0 33041176.2 33202229.5 32402122.7 32482080.7 32622445.9 35077295 30859389.6 28901027.3 33247850.2 30894742.6 39722003.6 30871607.2 32928707.8 34718809.4 30426514.4 31972283.5 30332129.7 32846640.4 29630116.1 29599901.2 25830656.2 18506962.6 31614276.7 31690370.7 33028805.8 31869489.1 29156162.7 30996784.8 29109165.2 0 30120938.2 27470224.7 0 29655246 24931754.9 28642823.4 31179527 30021025.7 32112212.2 29560666 27365833.2 19100174.4 16358378.1 15065672 27979001.5 502.6778_55.9 - - - - - 502.6778 55.9 4 502.8586_58.6 18674432.7 0 0 0 16227185.9 24318720.2 13267471.7 5653460 15541914.3 12142885.3 7265872.6 2587019.1 13920978.2 13666831.3 6652390.6 15212073.7 13314170.2 18553098.8 9145141.9 7776255.2 14903696.1 14594682.9 16448246.2 10678557.4 19757975.3 0 0 3354892.1 16487056.1 31963405.9 10718548.4 22500350.6 12942005.7 5740282 11281214.1 6160284.7 12204376.9 7098821.2 6232496.3 13320270.7 21046532.1 16262515.3 15724707 15014977.6 10664423.1 12805788.6 19108287.4 15651322.3 0 0 0 0 0 0 13578071.9 19271943.9 9425896.6 7024441.1 22566103.8 8974761.8 19443254.6 11300176.5 14032605.8 6151938.8 13134938.7 16445326 18720127.7 8623959.1 23037195.1 12628688.5 13357955.4 10892193.9 13482863.1 15909395.6 0 0 11602448.5 12081142.7 16648282 15150198 11720376.2 10422232.7 21419892.1 9864801.9 12809823.7 11263567.2 10778940.8 11985554.4 12611069.6 6676710.2 10472306.5 11235235.9 1084467.8 21378252.8 15244220.6 7629778.1 14166933.9 0 0 0 5886586.4 5413272.1 5346662.6 8406417.3 11001281 8898926.4 9889222.7 10238740.4 12794893.5 11405276.1 10322376 8713592.4 9494471.9 9443516.3 10675430.2 8683940.7 10448377.8 9176162.2 9209590.8 10229671.2 9543323.9 10275154.3 10855573.9 6369068.4 9974681 9805599.2 16414913.7 8807303.3 9702486.9 8908807.7 9127498.8 9607678.5 9515837.7 9951678.7 9774329.1 9185020.9 9026410 89395868.7 9508111.4 10363627.8 9553265.1 9884214.5 9077175.6 9608288.7 9423152 10142600.9 6523332.8 6901389.7 6809536.4 0 1573785.4 0 7351254.5 12091514.2 16754164 11448605.8 17885721.5 8823507.9 8669780.2 19024890.5 16086890.1 13079980 15700440.3 12470566.1 22310371.5 14750441.3 14505645.6 15342978.7 7926869.5 9557057.8 11654093.8 16067922.6 11787826.2 0 0 10871908.6 16275531.6 10010854 7231715.9 15130744.7 13695610 10022536 8156613.7 11537075.7 6754803.4 13354025.7 11538523.5 7554555.8 6414548.2 16746512.1 13366634 11992129 8611409.2 10987152.2 15306209.7 5719407.2 0 0 0 0 0 0 14780566.7 18805862.3 9465284.9 10903252.9 11078002 11572172 7440633.3 17311152.5 13340016.4 15356040.1 16497123.5 15749583.8 17170406.6 15582455 12891027.9 11800436.2 12617895.6 13954999.3 11507664.4 15666288.6 0 0 12979776.5 9611513.7 17049271.6 10609688.2 7485583.8 15080745.7 10460328.6 0 12556259.1 11132312.4 0 14381257.7 9963218.3 7622381.7 15361618 13768155.4 11552263.9 17999452 9781490.9 0 0 0 16654366.4 502.8586_58.6 - - - - - 502.8586 58.6 4 503.0033_65.3 7319725.9 6110336.8 7181126.9 5889393.6 9815816.5 2738820.7 0 3789578 0 7465332.7 4738851.3 4451915.7 5117888.9 3804481 3396697.4 3387231 4590952.3 5115902.6 0 4747534.9 7597515.2 3823530 3316421.6 0 6180804.9 5569372.5 5541586.2 0 3923439.9 4826336.6 7023051.5 4580610.1 3574726.9 4929015 0 2854374.5 0 2700669.6 0 7202694.4 7670409.6 0 0 8569476.7 9888042.6 6226223.9 9274831.2 10278806.4 5751640.7 5222197.7 9465973.3 7507973.4 6392221.3 6904248.9 8416727.3 8025980.2 5689012.4 7249598.2 0 3417736.5 6301425.9 0 2994486.4 3377638.1 0 6114096.4 5348236.4 2390393.1 5660185.5 5705274.4 5217745.6 6646406.2 7322058.6 5075960.2 6024744.7 7888128 942009.6 6419804.9 5935541.2 7719883.5 8964203.2 2304122.5 9514623.8 4053353.7 4671380.9 4579644.4 5357233.4 5531512.7 7692400.5 7839995.8 2265384.2 8253349 5939059.1 4367604.4 7555282.6 3224119.7 8410686.7 4939859.1 5613356 9985794.2 4171251.2 5395014.5 5236823.9 0 4688283 3558453.1 6080566.9 7251512.6 5667878.4 5931113.7 3564264.1 6752462.9 3083740.5 8751795.3 5597483.5 7256283.3 5901589.2 0 3560869.4 6522478.2 0 7187534.1 8419379.8 5490653.3 6955761.2 7008167.8 8641544.5 6357236.1 5299970.5 6168146 0 6989963.8 7496483.1 3800281.8 8295827.9 1710541.2 3948394.9 12233018.9 3474864.3 10962447.6 0 6787471 5301176.1 6233110.5 7681847.1 1958526.3 5905855.8 6865359.4 6752942.5 6419171.9 9560076.9 3427293.3 3174003.2 0 0 0 3920780 5072453.6 9426556.8 6775929.6 8825618.3 8159688 10316374.8 7531114.1 3637737.8 8461386.6 8392394.2 5638285 0 3674412.1 6281087.7 7677158.4 0 5811813.2 1492901.6 3898673.5 6759318 6714549.8 3604868.3 4550753.5 8786644.8 3490514 3872569.1 6345316.8 7669958 6159731.6 3893109.7 5657708.7 6516237.3 7232317.8 7685760 3992430.9 6881997 6374426.2 4316911.9 5656065.6 4472739.1 0 5451699.6 7693753.7 5703461.7 5672831.5 3298709.6 0 1208419.1 0 0 0 0 9711172.9 4577715 0 6397632.6 6673008.1 8622565.3 3345372.4 5874188.6 1660212.3 7177122.2 0 9400339.9 6826360.3 6239874.9 6237482.4 7987524.1 0 0 6603241.6 0 5972824.8 3877044.6 6701226.1 5037644.6 2928941 0 6505856.9 7326136.7 0 7872796.4 7457794.1 0 3594847.8 7667852.1 4667484.2 5328683.2 4278429.4 7512425.1 503.0033_65.3 - - - - - 503.0033 65.3 4 503.0265_62.8 0 0 0 0 0 7748527.2 9243239.6 3783445.5 4309893.4 0 8475425 5037368.9 0 6743951.9 8020108.7 8009069.5 6768202.2 5478902.7 5148464.1 4460073.4 0 7988215.7 9279640.7 8867686.7 4154851.5 0 0 8331484 7048135.2 6635025 0 7713297.2 4733560.1 4710731.7 9804508.8 7683157.3 4600708.1 7165973.4 7469197.6 0 0 6638719.4 5816991.8 0 0 4698598.6 0 0 6143466.5 0 0 0 0 0 0 0 0 0 10100762.7 4519124.8 6863692 10510218 7353303.4 5795659.1 9882879.5 6842145.2 0 6189452.5 6304775.6 6374950.5 0 0 0 0 0 0 7008832.5 7766170.3 6587857.3 6800236.9 0 8770389.1 0 5405672.5 5558204.9 5177628.2 4428338.8 4434041.7 8319093.9 0 8745995.1 0 0 5100921.1 0 0 0 0 0 0 0 0 0 9894619.8 5126413 7017950.8 0 0 5915084.5 6711543.2 7527688.3 8092845.2 4630404 0 0 881168.4 6702639.5 7327735.5 6404825.4 0 8700164.8 6859046.6 0 0 0 0 0 6866418 7377017.8 7229964.6 7144137.4 0 0 4999194.8 0 8468338.1 6511274.5 0 6801230.1 0 0 0 0 0 0 9076285.3 0 0 0 0 0 0 0 8097855.7 12131348.2 8694470.1 0 7192772.8 0 0 0 0 0 0 5178135.8 0 0 0 7784602.7 5167118.7 0 5822551.2 7842378.2 0 0 3827773 0 6552598.9 4899857 5756538.6 0 6662107.1 6427144.2 0 0 4739722.1 6369773.6 0 7679686.6 5120793.6 0 6701314.3 0 6411349.2 4254321.5 8439273.3 0 0 0 0 0 0 4880602.5 11466576.1 7842956 7157875.3 9412924.4 7996844 6641277.4 0 3873098.2 9893858.5 0 7988730.7 0 7203880.4 0 6391139.7 0 6319995 0 5648118.3 0 0 4792430.1 5683944.7 6949908 7981420.2 7111045.6 5908654.5 0 0 5604742.5 4930064.7 0 2383617.8 0 7371289.1 0 0 7543009.5 5805340.7 0 0 0 0 0 503.0265_62.8 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+2ACN+H;M+2ACN+H Multiple InChIKey=MMWCIQZXVOZEGG-MLQGYMEPSA-N;InChIKey=MMWCIQZXVOZEGG-XJTPDSDZSA-N 503.0265 62.8 4;4 503.2948_37.9 22407641.9 14383297.8 13712899.6 12741103.5 17926628.8 20538557.2 31319213.9 33795098.6 29033485.7 45839645.3 32149019.2 35394839.5 27244011.9 31689650.2 28403788.2 46229443.4 26909539.6 26177049.2 50780864.8 27388152.8 24010579.3 30848822.7 30105682.9 36197027.2 28652729.3 17096015.4 12559586.7 37355449.8 26740586.3 25457275.3 28754338.7 26343529.1 37429756.1 30804466.4 26549523.2 36381761.3 30452106.2 33139191.8 32952179.1 31812313.3 24915937.7 30928362.6 25855306 27533276.8 46281395.5 26670530.1 36871112 25153166.8 16328348.6 17036477.7 10342596.8 19264595.5 23882511.8 20259153.6 29301156.7 36601112 17951624.7 33022296.3 17760998.6 24188743.3 37645044.4 31345992.4 39414422.8 36924665.8 49462999.4 29758646.8 30055749.8 27407893.8 16877441.9 25505712.3 29591366.2 25703974.5 20902114.1 21278334.6 24060728.9 14423727.7 21488184.1 23696471.8 38200721.6 21951433.5 30305015.1 27297970.1 25535142.4 19098211.1 44443249.3 18018443.7 39172429 50497726.9 23308046.7 23587914.6 33896680.2 35710381.9 33243998.3 26815109.8 20409000.4 43938581.8 25418003.2 23667849.4 16565223.6 16463388.7 17082973.9 12844916.7 12372634.6 25120656.6 38300279.5 41539515.5 22475571.2 32004915.7 26252276.7 34801122.5 25604512 44614881.2 24632350.2 40609336.4 22649278.2 36808720.5 24010753 28550209.5 35399197.3 19172167 36920414 28577742.1 31625803.4 24131979.8 25096925.1 30827771.2 20800191 24327924 32250733.8 37597852.2 22034339.5 29641675.9 28949706 51875981 19531121.4 29124006.4 22762805.8 8364247.6 33384512.1 29435705.9 33189840.6 39202460.6 38400928 32043117.8 23570482.9 24918686.9 22043295.1 20916211.8 18670900.2 22052716.3 26148117.6 16266279.1 10397220.8 29962425.9 18255384.9 37556169.5 26687125.7 35248095.5 31267917.6 30602230.7 30993757.9 33084018.6 32164790.8 28109164.5 44914815.4 27643757.1 23521911.1 16941321 22111652.4 27858426.9 26266873.8 25692484.3 34264137.4 26143586 18192727.9 43886158.3 27072698.3 36907385.2 33030608.3 37756291.4 27813938.4 29229909.2 21072029.3 49302472.4 22803322 34071472.7 48542018.3 23254131 36755150.6 31901084.3 33110775.2 28145557.2 18717249.1 21020690.3 49425018.3 38910397.5 21954620.4 20871049.5 16953039.9 13204640.8 24976010 14017695.9 34911556.4 28905216.1 30716372.2 49717524.3 24448694.7 29558082.8 37395090.2 20547376.4 34131343.4 45053525.8 22716768.5 36520020.3 18156875.9 26668615 32623020.6 25837942.4 25151935 30253982 38919981.4 24298743.2 31870345 25147553.5 23187451.8 34054757.9 13881713.7 20168216.7 24325651.2 36786393.1 27671587.1 33345307 30786152.4 23565826.4 18751891.2 27483373.5 19360410 28241853.4 21333898.9 24251103.4 46963929.4 35452926.5 39256823.3 23766616.7 14384056.2 13143712.4 38697756.6 503.2948_37.9 C08445;C13750 Dehydrofalcarinone;Batrachotoxin 2M+Na;M+H-2H2O Multiple InChIKey=UQEBOJRXTNLPKZ-ZHACJKMWSA-N;NA 503.2948 37.9 4;4 503.4084_25.9 0 1153503.2 0 1141820.4 4854384.9 13545107.8 11917997.8 8499153.2 17098174.5 17804846.3 4945642.8 8125605.4 4202020.9 4930847.4 10828991.1 8935287.1 6298939.3 6884901 10567716.4 7926143.1 14643168.9 15414547.8 10698265.2 6458190.8 8122947.3 1033773.2 0 9795123.5 12283456.1 5619654.9 8356709.2 8389293.2 9162108.6 12159335.4 4487381 7053773.6 8191320.6 8552026 7124599.5 6258962.9 9812142.4 10561023.4 16757912.4 5671240.4 12737494.2 12368579.2 10525790.6 6406995 0 0 0 3334668.8 0 0 6983824.7 7924583.8 9862904.5 8517949.9 5669965.2 8128134.1 4149861.4 9415212.2 8494910 6294942.7 4507314.1 15480036.6 13629728.2 9998481.4 10275996 6735597.6 7642834 7870014.6 7619747.5 6564491.2 0 0 4590252.1 8555581.8 18731875.1 13707951.1 8504346 10187325 5090324.8 8484999.8 9996259.1 12047344.9 10935376.5 4024060.8 7218969.1 4591235.8 5696849.5 9460011.8 6571658.9 3911668.6 10879767.1 19375187.1 19246297.1 0 0 4123145.1 708180.6 0 0 10126372.9 17301858.9 10818343.2 7049039.5 7495903.5 12245465.1 14262430.3 5440326.8 8077619.2 6527651.9 5810634.7 12542698 5663562.4 13393302.5 5581293 8499977.9 16572402.1 3609695.2 7284673.1 11683692.5 17607190.1 14540796.3 8435259.1 7670314.7 7847070 7774235.5 10064552.6 4440102.1 16433242.9 7483063.7 9988561.5 5634549.2 9733643.7 4789186.8 0 13962130.9 8823817.1 9684311.4 8243439.8 3714018.9 3554482.1 11563669 9033326.9 0 0 3594309.6 3529367.9 0 0 16134835.6 3370899.3 8192584.6 5049885.8 7644064 8458142.6 7833683.3 6871405.6 11245677.7 7641462.8 5860047.8 14331390.6 4405965.9 13871660.3 11023920.2 7859841.6 12828980.9 5661935.6 9126008.3 8513085.3 11772249.1 0 0 6081935.6 9337993.5 5343745.8 9023688.5 8150946.9 15579481.8 6195311 6769810.4 10468010.2 7877030.3 4670016.5 10262262 8744219.1 4381618.1 8160644.1 5293260.5 3975045.6 22326140.3 7689241.6 14894545.2 7382605.6 0 2124236.5 0 1461446.6 0 0 12424506.1 14421185.8 10030788.8 10582840.6 9311712 4732146.3 9605160.9 7415640.6 5223466.5 7047102.5 10598308.1 8044013.5 9724495.6 8000614.7 21133423.7 9997191.1 6356279.9 11660327.4 18365981 8165463.9 0 0 13272989.7 7304190.4 5084685.3 7968226.7 7032796.8 9884956.7 12712089.1 10984663.6 4246197.2 5951164.4 0 9609747.1 5109988.1 7481040.7 6236733.5 7047314.9 4300816.6 13867388.7 10329708.6 0 0 1745978.1 0 503.4084_25.9 - - - - - 503.4084 25.9 4 503.9655_67.8 3295697.8 5475567.8 4996103.5 4385995.5 3801671.9 5566613.2 4552102.9 4125823.2 4564482.8 4415343.6 6999897.3 4462016.6 3375960.9 3961433.7 6956999.5 3946253.1 3916428 3697660.9 5855567.1 5455597.7 5030695.9 4399125.1 3507940.4 3956274.2 4916761 4464269.7 4907921.3 6107413.1 5618003 6399596.7 4502329.5 4811439.8 4334481.1 3856565.5 4779079.9 5080266.8 4285575.6 4569517.3 5238343.7 3535147.6 3149362 4788081.4 6383355.1 4754151.8 4747009.9 7247569.8 4284889.7 4842813.2 3839108.7 4683983.1 6446410.1 4321215.1 4142042.9 3798117.5 3833674.8 5697244.2 6222832.2 6491362.3 5734196.7 4494734.8 5598159.6 6661779.4 5352535.2 3669887.3 5388626.5 5444447.1 3696441.3 4803524.3 6593442 4868285.3 6056427.4 4192909.5 5622359.6 6434220.7 4583947.8 4440750.1 4635398.5 7654870.9 4040670.3 6145952.3 3704321.3 6332077 4750484.9 5127622 5593867.3 4133774.8 5149373.7 4268183.3 4499298 3380995.2 4917962.4 2924534 4657081.4 5934582.9 4667842.6 3997120.3 3965870 4212777.7 4431687.2 4109109.2 4489409.4 4475028 4652946.7 5409164.8 6752401.2 6027643.1 7331338.8 5149280.7 3970460.7 6786880.5 5244091.1 5712781.5 5402502.4 5288386.4 6560809.8 4449981.8 4082490.1 4459446.8 4788642.8 5070085.2 3515563.8 5664279.9 4923415.5 2869887.7 5810650.4 3800961.9 5161890.1 5219225.6 5239229.6 5291492.2 4514491.1 4154207.5 5150536 5593730.5 4278825.4 3523995.2 5732622.6 0 5867982 4126580.6 3488865.1 4486796.2 4232279.7 3794656.8 3038848.5 3596977.5 5170404.8 4319684.5 4491594.8 4203003.7 5025115.4 2847869.4 2922680.9 4932504.4 4443364 4054934.3 5204986.3 3198901.7 3744716.3 4327298 4354872.2 4309727.7 3464352.8 4902606.5 4122069.2 5570457.5 5383244.9 6222926.2 6682753.1 6392250 5710664.2 4357914.3 4498110.2 4142349 3338336 4679821.1 5516978.7 4461653.8 5234934.2 5224012.9 7750356.1 4455129.1 6023704.5 5151243.1 5124805.5 5211641.5 5596283.1 4842776 5701818.4 4526692.1 4732229 5928445.1 4364708.8 4878270.4 4475191.3 4680459.2 3888674.9 3262079.4 5756085 4889383.1 4556266.9 3507599.9 6038601.5 5650284.8 5427480.9 5722523.2 4787325.2 8337795.9 5765520.1 3097254.7 4474560.8 4260093.2 5984021.1 4740875.3 5249989.6 5222850.2 6151436.1 5416494 5108798.6 5169203.6 5048241.1 5242127.3 4547362 4537304.6 6556402.2 6116291.4 5287421 5085215.7 6195330.5 4591796.3 5574862.8 4291895.7 4909484.4 5471454 0 4108775.9 4117725.7 5535274.8 3642697.2 6821585.3 4194282.8 4186691.4 4115981.7 3216530.5 4032689.1 4349213.2 3398024.8 503.9655_67.8 - - - - - 503.9655 67.8 4 504.0491_61.7 3255201.9 0 0 0 4613027 5274478.2 7997931.7 4170183.3 9820164.3 5221155.4 10225473 5434954.5 4543690.7 4682076.8 6788724.1 7109070.8 6582174 5792693.1 10428246.4 3694047.3 3517128 8396512.1 9266921.3 7238342.8 8997919.1 0 0 4522948 7440365.6 10041102 6705328.1 8124970 6187616.6 6975973.9 8373789.3 6187127.2 6119815.5 5414705.8 4561220.4 4524082.2 4719381.3 8386283.4 6144181.6 4340215.7 4798653.5 6774814.3 6966587.3 3355286.9 0 0 0 0 0 3350076.5 6329317.2 7898027.9 7558000.1 8515073.1 8318322.1 8253630.7 9742661.6 11232340.1 6395214 5051028.7 11561264 8193778 8178711.4 6163129 5519448.8 5505652.2 6931543.2 5092937.1 5545964.8 9147537.1 0 0 7103175.1 4094699.6 8785478.3 5825453.7 7588810 7136517.8 6874974.1 5924776.2 7273085.7 4776051.7 4948539.9 5878567.2 4438358.3 4818379.5 7327348.9 4963749.9 4032525.7 7275611.1 8137900.7 5089693.1 4650295.9 0 1072516.1 0 0 0 112990.5 8810801.3 6259341 3532832.6 8640431 6464128 7251477.2 8572799.7 6992107 5079047 6634687.6 5971436.7 8084370.8 5141991 5543749 6734214.4 6164100.7 2980055.1 7415536.6 7770816 6485422.1 0 5123131.4 4463691 12543514.2 5118465.7 5135097 6753945.5 6699308.7 5410105.7 9903252.3 7223189.8 5291638.5 7481864.7 6017016 0 7058971.3 4116058.8 6188024.4 7000990.1 7294406.2 4634679.5 6304351.2 7325556.3 0 0 0 0 0 0 5161308.5 5591416.5 9709845.3 6641273.4 8116827.3 4713536.8 2818202.9 8455917.1 8650312.9 5270074.5 4543615.4 7779024.9 7379672.1 7874372.7 7367772.6 4826702 7502199.8 10526616.2 5635200.2 4492789.9 6430888.4 470667.9 0 7708553.7 7242008.4 6689212.7 9150347.4 7300935 4556551.7 5537584.8 4082351.4 7758440.8 6322664.4 7446627.7 4076617.7 3472732 8043579.6 7237450.2 5953937.6 6048010 4225353.7 3440448.5 6744009.1 7456789.2 0 0 0 0 0 0 8262260.5 8265420.8 6300348.5 6117493.2 7315659.8 8284225.9 5844602.1 7327091.2 8324742.5 5476210.8 7599733.2 4537074.1 5653561.5 8154089.3 8346368.4 4977823.2 7402052.4 6969064.5 6593456.8 11662078.2 0 0 8322813 4714953.3 7696982.8 4638691.8 4205545.5 7194108.1 8076979.9 4342156.7 4455722.1 5452618.4 0 3444940 4296510.5 6033854.6 5625447.5 4113751.9 5593582.9 7491542 5015871.6 349112.6 0 0 7667375.6 504.0491_61.7 - - - - - 504.0491 61.7 4 504.0683_69.6 1751379.8 1475736.9 1231831.1 1516140.3 0 3588744.7 0 1705441.6 0 1286478.3 0 5205370.8 0 1164150 3074155.1 0 0 0 0 2822412.9 1945733.9 0 0 0 0 1085585.7 991900.9 1849446.4 5207318.1 7662075.6 0 1908859.7 0 0 2789358.4 1548747.2 1423446.4 1560653.4 2463107.9 0 0 0 3561919.8 1919827.3 1029068.9 2939348.6 0 2052536.9 1014583.4 1045801.5 1524273.7 2634188.8 1598321 1453228.1 0 0 1930907.3 0 2000436.1 0 8937904.1 0 3550788.4 3317928.7 0 1635759.5 4193202.2 0 2312954.3 1758536.7 2573824.6 1437490.3 3923677.3 6832693.9 1456557.9 2631941.5 0 4270686.9 0 2369147.7 0 2154411.8 1415966.8 0 0 2046653.5 1751611.4 0 2060239.1 0 1585127.5 0 1649708.2 2035596.7 0 1270502.9 1076311.1 997373.7 840302 1731861.1 1757741.7 785780.2 244077.5 0 2590866 2805751.9 6593740.9 0 2561191.3 3438864.8 1934602.2 1323835.4 2227563.5 1303869.6 1675404.6 0 4360251 0 0 3425613.6 0 0 1364813.2 1678835.2 2010934.6 347065.1 0 2538888.9 753159.4 2108021 0 0 0 1443227.4 913064.9 0 1698820.3 0 6168577.8 555159.3 0 0 4401592.1 1124526 0 2775687.6 2411094.4 2192495.5 3360594 2377552.2 283418.2 0 0 0 0 0 932741.7 2819110.6 0 0 0 1141463.3 0 0 0 0 0 1962210.9 2868816.8 0 904875.2 2122690.7 0 1157869.1 0 0 0 4471044 0 1219001.9 3933098.1 0 2066843.1 0 0 6076375.4 1967895.9 404208 0 0 0 1599411.4 3101725.9 1970626.1 5318882 4829228.2 904586.1 0 3255607.2 973785.9 493627.4 333843.5 0 2401101.6 1849467.7 4347375.3 1765829.9 6316633.8 1907712 0 0 1543620.5 1784137.5 3157980.3 1592398.1 4350613 5978708.1 1519577.5 0 1977918.2 0 0 1400714.7 1227866.2 0 2337877.7 1397454.8 1404238 2786086.3 0 0 0 1612275.4 2908847.2 0 1319064.5 1620343.8 4721805.5 0 4984286.9 1598213.8 2382563.2 0 2098347.3 338106.7 952723.6 0 504.0683_69.6 C10951 N-(4-Chloro-3-methyl-5-isothiazolyl)-N-methyl-2-p-(alphaalphaalpha-trifluoro-p-tolyl)oxyphenylacetamide;ITOPA M+ACN+Na Unique NA 504.0683 69.6 4 504.3055_39.5 12858954.6 5439269 11148085.6 10524485 5893604.3 17389125.6 19412366.5 23466517.5 16720398.2 14637044.5 24492881.3 19517878.3 12294014.4 21625706.8 21939516.3 24237725.8 17319544.2 16408624 23730361.8 21518827.8 8809737.7 8491274 24003387.5 18343714.8 16354954.4 12049978.9 10235133.7 16802348.1 9338644.6 19365590 18422750.5 24262962.4 18789002.1 13613617.5 11646199 14219539.8 22005884.3 25823151.1 28592368.6 22889360.9 12842629 14841588.3 22378948.4 16987007.9 17850148 20440419.3 17885668.2 22523637.8 11999678.4 13754876.8 11168225 11563872.5 16723114.6 14443345.9 15505736.9 15806447.8 16945191.5 18288503.6 12035167.5 16791072.7 16757022.3 29509135.5 25175781.5 25302531 15885799.8 15404502.6 19080123 15633600.6 14486120.3 20448522.5 28473696.1 18327766.2 10999226.6 4250649.7 15221753.1 12789310.3 13451052.3 14733326.8 16782486 13179284.6 7727966 12889244.1 18944479.4 17155403.6 26401001.4 14809749.2 17943192.3 22390338.1 13538236 10981026.1 23359587.4 17518781.2 25846323 5115662.8 19669916.7 25678472.5 18677163.1 12816800.7 11943821.8 14000026.4 7936994 10658427.3 9378083.1 20712397.3 21342759.3 22129825.8 18631176.7 21919747.5 21029565.2 12338450.1 20088393.2 10990725.1 29854982.8 18825163.9 10786872.2 15266616.7 17791852.9 13766710.4 19341694.5 14275709.3 17903232.8 15190630.2 17404029.3 6365578.9 12867394.2 19819429.4 32430282.1 17364385.8 16943899.8 18385929.6 20902454.1 15102051.2 19771146.1 25723433.5 23676946.7 10567280 16636748.1 17076426.2 17647511.1 16742233.2 18104699.5 14475471 20112545.7 22353269.8 13757104.9 22853707.8 9615397.8 9745657.2 11465950.9 9870822.6 11993080.1 10976936.6 10511790.6 15411558.8 11512816.5 21943811.4 25049674 20995790.5 21420586.4 24270428.5 16626713.2 23610246.1 20157355.8 18455289 19843588.8 12354071.3 16563740.3 21980762.4 12421288.3 22573469.6 18107272.6 15202219.6 20992244.1 10233479.3 7499068.4 15060481.8 18478666 24291033.7 15080218.3 21782176.3 15935945 13853346.4 22077682.8 17776834.8 17863677.2 25840407.5 28046709.5 10993096.8 16321529.4 12640900.6 11287459.8 16390306.4 14228771.3 19914426 32762676.9 20499394.1 8886020.1 0 8954285.8 11800065.7 12599390 8325326.6 17943168.6 22157961.2 21582150.9 26612228.7 15417761.6 19992577.1 21967671.8 14255865.9 12756028.6 19928781.2 15908369.5 23850489.5 24072450.1 15582030.4 20904981.3 11062701.9 16683464 17433383.5 11756663.1 11101778 13223429.4 14789383.1 15630029.6 22928354 12079553.5 26485036.1 20926384.7 13539011.6 9304816.1 9633917.3 19333069 21342804.1 11119387.1 11881783.4 17254363 16035555.4 16041706.1 16540706.6 32922884.8 29961815.4 15294054.4 10660454.5 10214666.5 12113311.8 18781973.6 504.3055_39.5 C07539;C15183 Aminopyrine;4-Dimethylaminoantipyrine;AP 23573;42-(Dimethylphosphinate)rapamycin;Deforolimus 2M+ACN+H;M+H+NH4 Multiple InChIKey=RMMXTBMQSGEXHJ-UHFFFAOYSA-N;NA 504.3055 39.5 4;4 504.3424_39.2 8739412.6 24180380.4 32809341.2 32320756.1 16961393.2 0 10688168.6 2476305.6 11562396.5 8486730.8 9355734.7 5983702.4 18065826.6 8886873.5 0 0 0 11923241.2 6476185 8569189.8 5827558 6953229.7 0 16448196.5 7534839 38011649.5 37409356.2 15205888.5 7534712.4 17561529.5 14544768.1 0 14116753.1 4977828.8 14397430 13957537.8 21395964.9 0 0 10985593.9 9765894.2 4699676.1 0 15956093.6 8640711.9 0 8814847.7 0 33525759.7 36045392.6 25414065.7 21640381.6 34166082.7 42612838.1 15909902.6 10510135.9 6393025.2 9045047.6 9933481.9 7075172.3 16295062.7 20485941.3 0 4904394.2 0 8453324.4 5926059.6 9739116.6 0 0 16986142.8 10400586.4 12042299.4 9311404.7 35625670.2 31119452.8 10760850 19076972.2 12644922.1 11021079.6 10534640 13831545 8315094 0 0 7358662.8 6376511.8 17837783.8 9461615.8 757658.6 18092094.2 13672316.6 0 8887768.8 0 0 5883223.8 36214044.5 32212397.6 23439744.2 22281760.2 38740114.2 33604853.4 8681255.1 0 0 0 0 0 10751865 8672602.9 17836428.1 0 0 19040395.3 5776227.1 13361736.7 6386113.6 9505640.3 3929017.9 9068582.7 9549159.2 15523876.9 40130702.9 6680590.3 12618417.5 0 11733943.3 10132673.8 0 12708214.8 7640163.1 12888801.2 0 16316350.4 11937615.1 0 13713225.4 7817467.6 10219864.1 0 7870082.4 13247986.3 12128866.2 0 12507246.8 39627895.9 38739223.6 22286987.3 19607261 39730817.8 23828456.3 14761918 14196588.9 0 11267408.1 0 0 0 0 8563765 0 0 6608437.4 20274599 6297970.4 0 0 10877984.5 0 0 5642837.8 13382806.4 32630902.6 29930708.3 15362069.7 13842110.2 8594099.8 7221428.3 11390300.6 9144122.6 16284432.2 0 6411641.1 13660089.4 4406093 0 9626775.3 11569751 10642346.3 0 7904583.7 0 13257752.4 0 17909581.7 46138175.3 30833154.5 24631010.9 20035778.3 37999571.6 39818916.5 11274528.8 8557829.8 12290940.9 0 0 8054189.4 0 9692913.6 10608449.6 10120295.2 7190495.4 12209979.5 0 0 0 8026514 0 8492174.4 10511641 13331660.2 42062450.8 35190013.2 12265033.3 11518318.4 17535078.2 0 0 14388886.4 5929738.7 9428347.9 0 0 0 0 7154793.3 12808144.1 15681778.3 14027939.1 0 0 7147279.8 27930833.1 30870658 19581473.9 12076933.2 504.3424_39.2 C13903 1-O-Hexadecyl-lyso-sn-glycero-3-phosphocholine;1-O-Hexadecyl-2-lyso-sn-glycero-3-phosphocholine M+Na Unique NA 504.3424 39.2 2 504.3897_24.5 7143337 0 0 0 0 0 50972.8 4000587 3616820.7 3483212.9 0 63460.7 12626808.9 14041218.9 0 55934.4 6067077.6 3553866.8 2565678.3 2761786.9 20944.1 45313.6 54516 14304845.4 159821 0 0 0 1253356 21857381.7 0 43613.5 16961601.4 2048408.3 10944494.8 3195703.3 13447050 0 0 8646363.1 4638452.2 3134719.6 0 17458041.6 4460354.9 100558.9 3611192.7 111416 0 0 4505404.1 0 0 0 3145051.8 14367802.5 0 10219132.8 7901136.8 2018128.3 15346721.7 14445176.3 0 1606717.9 21939607.2 793767.9 4032475.4 0 11028992.3 2565839.7 10749507.2 0 6129428.3 6273748.4 0 0 0 11532355.5 0 6165168.7 2594714.2 0 2332774.1 0 0 1205124.3 0 10458472.2 3490877.6 5374002.3 16998955.8 12991511.5 0 5266390.1 254132.5 0 0 0 0 0 2034488.8 0 0 0 406899.1 0 13493446.4 245789.4 0 0 11177054.8 504734.4 2025203.2 10548729.5 12472094 9172508.4 252421.5 236664.2 11131439.9 248335.8 0 228357.4 4937779.5 0 0 0 215118.3 261583.4 13379197.7 427149.9 17223149.4 895111.6 0 0 10271746.7 0 12281509.6 236622.2 533695.5 0 348020.7 238356.1 7530384.6 12975480.7 443936.9 0 0 0 0 0 0 0 566263.6 0 389591.4 404709.5 377589.6 0 428835.7 351243.2 370004.7 0 380399 375669.6 14756260.7 526009.5 347560.7 369748 449390.4 532258.6 377488.1 356521.7 11779528.9 0 0 0 14639964 10767089.8 3775264.8 0 399081.1 14525825.7 14155090.7 7534227.5 10594294.6 0 17020815.2 4469333.2 10675376.4 0 16265911.1 10868530.2 637916.2 8959200.7 393101.7 11980050.5 0 0 0 0 0 0 0 763923.1 10203147.9 826187.1 9370668.5 0 752357.2 0 0 0 0 0 0 783573.9 765758.7 0 765808.1 0 0 15299299.5 0 0 0 757812.5 0 0 0 0 764732.4 766989.8 769459.9 0 3461567.1 6962251 0 0 14121441 15037979.1 20610691 1009464.7 0 0 0 0 7332876.8 504.3897_24.5 - - - - - 504.3897 24.5 4 504.426_23.9 0 282504 0 0 797561.1 627516 389861 887057.3 484156.2 528534.4 0 717868.5 0 0 410647.8 428701.4 525366.4 831342.4 0 552947.1 443065.6 483686.8 543926.7 0 797606 0 0 2615686.4 0 0 0 520719.1 407208.2 586897.7 492427.3 585774.4 0 432057.3 1527051.1 0 447190.4 462314.7 0 0 397923.4 914926.6 0 1509737.8 0 0 0 0 0 0 394284 0 338791.6 0 337568.7 1490591 0 0 528519.3 693249.1 0 1028685.3 0 693061.2 1059044.9 703941.6 0 1385430.3 268181.4 206222.6 0 0 458136.9 0 430948.2 767375.8 553964.5 0 1496150.5 675579.8 107502.9 0 204164.4 0 628809.4 698517.8 0 0 332469.7 0 1271425.9 0 0 0 0 0 0 0 0 243158.5 0 1179716.1 0 429666.7 351978.5 333506.8 0 436195.8 580687.3 1005339.4 1332129.7 0 0 1684728 0 417986.9 761602.8 309195.1 0 0 0 0 700362.3 405985.6 254848.8 777332.2 0 0 354598.2 719059.1 0 0 1092936.6 0 0 0 522603 198922.3 0 0 591442.6 0 0 0 0 0 0 0 938969.6 0 557753.4 725023.1 387112.5 628908.6 442706.1 423022.9 515335.2 327714.4 555135 547451.6 0 1172956.7 286658.1 1097986.8 1556869.2 429493.2 467925.1 288082.3 0 0 0 456199.7 0 0 732497.2 1815644.7 1794900.2 0 0 0 0 356219.3 1528748 0 0 300924 0 0 0 579919 0 0 0 0 0 0 0 0 544135.8 493225.7 811088.2 377771.8 1323072.8 1221531.3 265573.7 0 0 633233.6 0 0 354812.3 567445 0 0 622764.3 1764785.8 0 0 0 0 1032100.9 423082.5 820968.8 468746.3 459517.3 480373.5 315868.4 447909.4 827508.1 202217.1 0 208602.5 455988.2 0 0 0 0 0 0 0 0 0 0 504.426_23.9 - - - - - 504.426 23.9 4 504.6279_56 12986110.6 55593013.4 40262467 44847908.7 19255955.1 27159179.6 21615116.4 18499609.4 26662579.8 21917665.8 19367562.1 19703187 14719641.6 22298567.7 19769685.8 20912527.7 26071358.1 23503098.9 22471913.8 21867216.9 21501276.2 25859981.3 23668589.1 21888802 25780249 47534606.9 45270883.3 31995597.6 27446804.1 27761668.7 21348370.3 26216615 27750124.1 22438896.5 30830856.2 20001113.4 25027200.5 25550870.8 21763450.3 19493083.4 12437931.2 24611751.1 26025850.3 16226900.9 15303142.6 16632987 20905843.5 23846665.3 43456079.7 43586865.1 48934900.4 56790238.3 50635039.4 52301877.3 21014204.2 23374759.6 21748044.3 21788996.7 20200181.1 18704139.2 25088525.2 23350330.2 28558139.6 19585880.3 25058162.7 24019140.5 25711757.8 21547964.4 22642924.1 19469754.4 23922842.2 26844236.1 17182043.8 19343956.7 46120282.1 41209449.7 18018325.3 21545448.8 16933724.7 24165521.4 18599002.2 19462623.2 27191162.4 21876539.8 19125082.5 20665004.3 23025659.8 19192049.1 19999504.9 30077989.6 23363861.9 20424404.3 33381483.7 19193290.2 19250887.5 19362230.8 27106098.8 38635067.5 37767329.9 47945071.9 50991974.8 38273940.2 40348861.9 24687107.1 20290947.3 20405085.6 17279595.8 19715269.2 22514671.6 25352067.4 17715365.5 17218838.4 19899015.9 21131658.5 19877636.7 21978210.1 22993682.6 19526277.9 23317239.1 23750848.4 21668016.5 23566987.2 24158845.1 40786087.6 23179990.5 24983210.2 48757250.4 23582515.2 18832530.9 18793710.5 22324308.8 22280679.5 25099547.9 25232759.3 23421672.6 22633561.2 17101583.9 0 20681853.2 15959538.2 16943878.8 22897203.4 25262491.6 22711281.8 24088070.5 23164600 49740885.9 49024349.2 56914353.7 53913395 60447185.8 29686815.6 30095987.4 20457909.9 23065991.6 21976112.6 22737656.4 23261817.3 23731856.4 25358462.1 25228025.4 24657847 27099061.2 20740918.7 21267806.3 29507040.6 24000006.1 22333419.1 24709818.6 17641036.9 18915882.8 16868692 19255027.1 46676056.5 30527658.9 21728813.9 21843643.6 19367440 22013782.8 22571878.7 19778321.6 22878851.2 21228501 21482723.5 21482378.4 21877606.2 18970720.6 21153192.4 23665011.4 20921784.7 21649853 20044521.2 18079332.7 17731656.1 22427911.1 19330956.6 49326972 51818339.1 42451613.8 51156189.9 39311887.3 47430943.4 20824748.7 24016709.9 15141540.3 19372512.1 22405063.1 25614314.1 23129795.7 15691743.5 23017191.8 24156695.5 34519328.3 18629839.2 25119307.4 21074485.6 18763650.5 11673336 23032448.7 22712070.1 19876411.2 27352853.9 46280734.2 44811929.3 18688619.3 25443577.4 25178597.1 16972624.3 20894324.3 21150233.5 16723057.1 35846360.8 19119551.1 19396318.6 0 20045010.3 16689237.1 21500426 23086656.3 22372608 22053076.2 23598651.8 18676217.5 40567471.8 41902160.9 42896584.9 24085075.5 504.6279_56 - - - - - 504.6279 56 4 504.6751_55.8 0 0 0 0 0 0 0 0 0 0 7929531.7 0 7534131.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7052590.7 0 0 0 0 0 0 0 0 0 0 0 0 12309221.3 0 0 7663437.8 0 7340753.6 0 0 0 0 0 0 0 0 0 0 0 14497425.4 7647907.5 7863902.6 0 0 0 0 0 0 0 0 0 9297243.2 0 0 8312712.1 0 0 6675016.8 7012398.3 0 8423616.6 0 8337555.1 8872820.9 7143685.2 0 7607327.5 0 0 0 8553504.3 0 0 0 0 8922048.6 7758408.1 0 0 0 0 0 0 5782189.1 0 0 9693084.7 0 8361064.3 7466312.1 9748462.4 0 8957406.1 7928979.4 10076845.8 7391240.3 8548652.2 0 0 6100327.9 0 0 0 0 0 0 0 0 0 0 6445061.6 7990549.8 0 7655959.9 0 0 0 0 7384827.1 0 7935270 7310955.3 9168714.9 0 0 0 0 0 0 0 0 0 0 0 0 0 6478427.2 9637279.6 8430165.5 0 5365958.4 0 0 0 0 8523050.9 8569537.2 0 0 0 0 8414498.9 7385220.5 7753049.8 7316862.2 0 4667123.2 0 0 7519100.1 0 8120731 9108970.9 0 0 0 0 0 8486090.1 6715931.6 0 13884933.9 0 0 7065142 8207496.8 8154641.6 7868699.1 6623981 0 0 0 5325764.7 0 0 9693180.7 8520020.1 0 9657406.7 0 0 8681844.5 0 0 0 10080208.8 0 0 9397858.7 9154835.4 0 0 6807439.4 0 0 0 7596578.3 0 0 8030878.9 0 0 9506998.9 0 5752099.8 6930077.5 0 7022452.7 8355268.1 0 0 5838102.7 0 8923353.8 5652811.5 0 0 0 0 504.6751_55.8 - - - - - 504.6751 55.8 4 504.7892_57.2 0 0 0 0 0 0 0 3219820 0 2260753.6 0 1604670.2 0 0 944626.9 1222370.6 0 3191931.2 905941.1 1487684.2 2162781.7 3697849.7 0 0 0 0 0 0 2448536.6 0 4449872.7 0 0 1355021.2 2400049.1 0 0 0 0 4427702.6 1122681 1350101.3 697872.1 627355.9 1775219.2 744091.3 1227891.4 994370.6 0 0 0 0 0 0 1725512.3 317242 0 3422156.8 942073.4 3639460.5 2413707.7 1214808.2 3400118.4 1855779.2 2256918.9 0 0 1116223.9 1461432.1 1399340.1 2660794.4 2453540.8 3586035.8 700783.4 0 0 0 1095027.5 1852927 751285.2 2350853.2 1502261.6 3315102.7 0 2949415.9 922099.9 1772979.6 848711 2757719.5 0 971772.5 0 120908.7 0 0 3829076 5040242.2 0 0 0 0 0 0 4275894.4 1412672.2 1208680.2 0 1464630.8 2029706.4 2943065.5 3968499.7 3589270.1 2395362.4 1325034.2 0 822478.1 0 2151106.5 2116298.1 343671.1 0 2196347.8 1560271.1 0 0 786242.9 0 1300647.1 208703.9 1684711.8 1285333.5 3162111.7 2710553.9 0 1344577.2 2896585.9 4025402.3 0 0 0 1024040.7 1585613.7 1438465.5 2126764.4 5469879.5 2622844 0 0 0 0 0 0 0 0 929083.7 0 0 2861907.6 1818514.5 0 489994.7 1705559 0 662343.1 1889553.5 4363019 943241.6 2465744.9 3171889.4 0 1523950.3 1242674.2 514881.1 1042459.6 0 0 0 2703208.9 0 1985811.7 0 3923263.5 528372.3 2788416.7 807462.7 2021900.1 1315169 0 1558385.2 539171.7 859126.5 737965.8 2678012.9 2697141.9 3682858.4 4783722.9 0 0 0 0 0 0 0 0 2403259.5 563584.3 0 2257732.2 1887561.5 0 2664213.8 1250407.2 0 1885361.5 3671176.3 1095789.9 883372.8 2842722.5 415203.5 1750594.9 3018726.9 1392658.8 0 0 1683205.4 1703645.9 0 1865856.2 0 5945905.9 3603893.7 0 4163684.7 0 0 2761871.8 1543593.9 1209458.5 795374.4 0 0 2239390.6 1498240.9 0 0 0 0 504.7892_57.2 C06572;C12155 Nystatin;Nystatin A1 M+2ACN+2H;M+2ACN+2H Multiple InChIKey=ZDFDJJJGIRGMBE-AFARJNEBSA-N;NA 504.7892 57.2 4;4 504.8018_56.9 0 6850444.7 4387810.8 2701847.2 0 0 0 974373.7 0 0 0 0 0 0 0 3647997.4 0 0 0 3084508.7 0 0 2755262.6 2118845.3 0 2165033.2 2034662.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2285056.8 0 0 0 1315642.8 3117167.8 3313684.1 6076639.8 5053447.7 3600528 3215107.7 0 0 0 1410842.9 0 0 0 0 404131.7 0 0 0 2795786.1 0 0 0 0 0 0 0 3556100.2 4080706.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2269768.9 1975233.7 1161259.4 0 0 0 0 2514524.4 4714213.3 5244711.2 4587672.4 3435304.6 2948649.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3097172.7 0 3185331.5 0 0 0 3783365 0 0 0 2945454.9 375108.5 0 0 0 0 0 0 1677665.1 0 0 3665653.6 0 0 883310.7 3284071.6 3477329 7070326.2 5211436 3009709.7 1809044.5 3073605.4 0 0 0 0 0 1873410.8 0 2784151.4 3337127.8 0 190590.1 0 0 1447073.5 0 0 0 0 0 0 2841307.9 3734884.6 961804.5 0 4511122.8 0 0 0 0 0 0 3602545.4 0 4572234.7 2423109.8 2357283.3 0 0 0 0 2329173.7 0 0 3136659 5659520.5 6929774.7 4531695.6 3827265.3 3399897.8 0 0 0 0 0 0 0 0 0 0 2813102.9 0 0 0 0 0 0 0 51319.8 0 2787765.9 3555246.5 0 0 0 0 0 2660884.2 0 2640893.8 0 0 0 0 4459827.3 0 1219338.5 0 1895671.6 1255191.2 0 4375813.4 3660698.8 6473473.3 0 504.8018_56.9 - - - - - 504.8018 56.9 4 504.8564_59.5 6915434.7 0 0 0 6630658.5 5686895.1 1560936.8 0 5755554.5 5663123.2 3855820.9 1641560.9 5108403.3 5691313.1 2410759.5 3290385 3628366 2329130.7 3712103 5214808 2942263.6 2137087 1579249.1 1821528.4 8336291.5 0 0 0 6661803.5 5657799 5357718.2 5969734.1 4070716.6 1979164.4 4401727.9 4332863.4 3440519.5 6333121.9 2917803.4 6261343.9 8214175.1 5829475.4 3339600.8 5197591.9 1882634.8 5571800.5 5334140 6411798.8 0 0 0 0 0 0 3657399.4 6995705.3 4813844.2 5417981.4 6956948.7 6087761 5196060.2 3553009.7 3840716.1 1613483.7 6128748 6223954.1 4124740.3 2658092 5405018.6 5424340.5 4868619.2 3077503 3653395.3 4899534.9 0 0 5042178.4 2778925 5200110.3 6497353.2 4501291.2 3264006.6 6525321.6 4116671.2 3804182 1457990.1 4643104 3894772.7 4787194.5 2193346.4 1483017.5 3052311.9 0 5629186.3 4887778.1 0 7601748.7 0 0 0 0 0 0 3302549.4 3965062.7 3325245.6 5197209.9 3436224.1 4549433.2 4944405.5 4054549.8 3069352 3941235 3266037.2 5508704.3 3767191.1 4903940.9 2998586.6 3199176.6 4270521.5 3419612.9 4122156 4124413.4 0 4964390.7 4863307.7 6277333.6 4154912.5 3133449.8 2968080.4 3213074.2 4164931.6 4059399 4371133.4 4063126.4 3460719.3 3182380.2 20497390.6 3987130.5 4796307.7 3108452.6 4899169.2 2971486.8 3352393.4 4512197.7 3994443.3 0 0 0 0 6276460.6 0 0 2723714.7 4274937.9 4555839.6 8286307.5 1877692.4 848995.8 6935997.7 2622145.4 2871896.9 5183760.9 5800292.2 5942767 5388504.6 6768899.5 3606256.6 2266981.5 4865251.6 4418890.1 4334111.3 4333012.4 0 0 4321312.5 7319457.6 2633036.8 3628048.4 3378739 8225457.6 3423709.5 4065289.1 6395146.2 1306060.8 3048573.9 3439037 114029.1 0 6599726.2 2068869.1 2765859.9 1438309.7 481172.3 4517322 1607196.2 0 0 0 0 0 0 0 4381833.5 2862749.7 3988454.8 3943407.2 2820262.3 1482036.7 5101781.1 3751419.3 4590074.9 4130480 3585755 4520849.7 4664649.7 2487024 2971627.9 3877992 3669271.4 4019465.3 4673110.5 0 0 6039274.4 1788614.7 5700596.7 3040671 1613990.4 4952263.2 3879895.9 0 3046207.6 4755689.3 15999204.2 4096960.2 2382766.6 616653.3 4348197.1 5375420.8 3576013.6 4246274.1 2201393.9 0 0 0 6028615.5 504.8564_59.5 - - - - - 504.8564 59.5 4 504.8715_57.4 0 0 1412356.5 2861077.8 1657206.7 3829929.5 3107858.2 1891173.1 4438104.9 4113485 2229868.4 2014128.6 3873954.1 3547311 2101613.4 7008596.9 1892159.9 4107054.3 3389151.7 2816727.2 2869152.1 2563376.6 2342538.4 2218997 2651876.2 1570153 1787866.8 1718536 4091551.7 2747279.3 2669720.6 5288152.9 3149442.8 1658601.1 4282185.9 1672155 3427175.3 10608826.4 1901414 4282833.1 2342807.3 1978501.8 3343808.1 3577114 2911357.4 2392228.2 0 0 1885984 1807307.6 0 0 1671712.1 2828783.4 1742008.6 3263662.5 1962078.1 2024994.8 3103880.9 2382295.3 7678855.7 4366008.9 4499543.4 2878214.6 3129106.4 2186776.8 5380911.3 2977521.5 2226772.3 2005220.5 2078476.8 4504525.8 6592755.5 4535894.6 3290305.8 2082446.1 1772080.1 2843361.8 1708812.3 1881151.9 1935252.8 3321008.4 2673853.9 2143417.3 2596839.9 1363021.8 2062775.4 1944788.4 1261358.3 1501283.6 3033661 2625943.7 1913122.2 4287250.9 5819584.1 2377702 6859575.2 849771 1093066.7 0 0 961799.3 1603770.9 5963369.5 2591099.1 3209398.7 2340916.7 1317142 3269487.9 1674439.4 5270650.4 3375259 1964659 2678349.6 1906863.9 1674989.6 4499679.7 2928374.9 2297369 2198339.7 2596758 2505522.7 1728961.5 1789503.2 1739076.1 1364964.3 5395525.3 2101189.7 2923301.1 3293064.3 2605872.2 1726272.9 2970274.4 6905901.7 1715743.8 4873424 3113064.5 0 2262609.4 2625982.8 5246786.9 936894.7 2821544.7 2059902.8 1970995.6 6767248.9 2403798.8 3579595.8 0 0 3657684.1 1023586.6 3805724.5 5470704.1 3908820.7 5588423.4 1186245 2123024.5 2800140.4 1824519.4 8919550.5 2771025.6 2503251.5 1533282.6 1878393.2 2405351.1 4055234.2 1685164 2603245.4 3320766.9 2387332.5 2462033 2200687.7 1141697.8 0 1974891.1 0 3123878.6 3043312.9 1432214.6 4347705.1 1803025 2476484.9 2283188 2515834.8 3319182.9 3770637.6 3087913.4 2746858.9 4737161.1 3825306.9 1872576.2 6088610.7 1442844.1 1481067.9 2520308.7 3186483.9 3005280 0 0 0 1599145.8 6443264 8968546.5 3657921.3 3606366.7 3894885.5 3571104.1 3066431.1 5709569.1 2035084.4 4960806.2 5138930.9 2919817.4 1855566.7 3437228.1 1976836.9 2444206 1494974.9 2260670.3 1611631.1 2412929.4 1293884.1 1765660.7 1802060 2717191.6 2859066.1 2884144.6 2849186.7 2172214.9 2767046 1826193.7 1674255.8 1878459.8 0 3166295 2602038.6 3031663.3 4844028.3 1819939.9 2420127.8 2762671.8 2162202.9 1492265.5 1123822.6 0 0 504.8715_57.4 - - - - - 504.8715 57.4 4 505.0519_61.4 40630006 1830099.7 13238779.4 13860754.5 60319575.6 74797553.7 61869241.1 43778353 61942225.3 50557906.3 63963317.6 51700929.9 59570177.5 63973782.4 55867978.5 67242733.2 63544803.6 60810069.8 55761017.4 51288637.3 50338724.7 65227964.1 69449699.4 70810741.8 69463012.5 12740213.1 12250367.8 39807207.5 67627563.5 84230236.1 54921188.1 74313936.8 53954104.7 55046996 72715484.2 58334586.3 56684530.7 58733904.3 50084057.1 50951610 61822092.3 65508927.1 64131470.4 60493049.7 45602337 65881269.3 45157893.2 44965258.3 12974767.3 10768192.6 2256676.6 6076073.3 16462861 16958820.9 56840988.7 69109084.1 51322765.5 51868358.6 91019257.2 60538428.2 69439931.7 75061158.3 68211287.1 53387576.4 72029002 70154249.4 70509564.4 57063947.3 73124438.2 61842104.7 63036180.1 49632337.3 50745243.2 61861854.1 19825645.3 14688124.8 65246796.7 63376490.2 52523311.5 58748055.6 54522984.7 65905177.8 72653179.2 50021216.5 66379906.2 50884340.8 46237991 56497244.5 51435040.3 46933849.8 75601185.1 49631504.7 30369348.4 80533141.6 59382502.9 48983382.8 43610438.3 13832125.6 12855854.5 4904728.8 80850 10679623.8 10482752.2 59353367.9 60052779.4 49349964 63698387.2 42656043.2 87183348.7 76427908.8 77738754.2 60345669 59618153.1 53231589.7 75763180.6 47913833.1 62841919.4 52740538.1 50116871.8 52127257.3 63509296.6 63756161.2 60289067.3 12808959.5 57199588.6 50585390.2 93868815.8 51301972.2 50612595.3 49430386.8 50871139.6 44460434.9 56548242.6 56486747 50171245.1 57113667.3 50468298.5 51293172.7 53468863 62414317.1 58875583.2 47472699.6 49353354.4 51468032.7 56446546.7 83749865.9 22702007.1 18397733.6 449706 0 20863835.9 0 58248957.9 49699800.6 78877381.4 63621978.1 67072907.3 46846563.1 34124779.9 75199969.1 62199869.8 59988885.4 64772567.3 57511119.3 83891233.4 72722627.5 56135815.8 46973630.8 59209455.3 79209527.3 55164623.7 63725355.9 59045626.7 12800659 1524086.7 62097306.6 59302861.9 59319444.1 48226240.5 65583600.2 65161723.3 49181276.4 52247008.4 54340814.6 42604207.6 48145482.9 53764772.6 45115096.3 53135739.8 52244758.4 42752778.2 51270762 39078898.7 39008291.6 58883721.7 57125908.1 18913765.4 20984319.8 0 2209094.7 11426683.7 9867291.7 55498763.6 88322192.4 59583577.6 60151079.4 75807300.5 65599049.8 54370852.9 64139704.7 56879727.6 76272649.8 55909423.8 61977936.3 56921207.6 77900912.3 56194817.4 55450808.6 48541628.8 61931511.4 57645587.7 64556285.5 14809561.2 11834152.6 60308513.5 51531601.7 77537811.5 56207552.6 52595760.2 53760130.9 52125161.6 23545724.1 49829253.4 50951534.7 53018478 49166511.3 46831714.3 46778316.5 54073835.8 59719676.1 53939264.3 74137900.5 46282588.2 10116632.4 9398536.6 0 47964510.3 505.0519_61.4 C03486;C18512;C19225 CDP-N-methylethanolamine;Thiacloprid;33-Dichlorobenzidine M+2Na-H;2M+H;2M+H Multiple NA;NA;NA 505.0519 61.4 4;4;4 505.159_77.9 12419272.5 5220730.9 8236844.1 7436856.6 11751447.2 12468895.9 12499114.3 12393445.1 12900716.3 360033.2 11145110.4 12687862 12982522.6 12594947.1 13327063.9 13273421.2 11247923.1 13615461.7 11708828.4 12008714.4 12369028.7 12328922.9 11535878.5 12454108.5 12483352.3 6900202.9 6449516.5 11786501 11938082.6 9544632.6 12086620.7 11448894.8 11882334.4 11409946 15835150.3 11115986 12586443.2 13894247.7 12705506.4 12330735.3 13741953.4 11321744.4 12326761.2 11818126.2 11833963.1 12798424.4 12210367.9 10853889.5 6311572.1 6196525.2 5420861.7 5509199.3 5888530.8 5919826.2 11714125.8 11936831.9 11531117.1 11974105.1 12061858.6 11667836.3 12245520.7 10874727.8 12640246.1 11623461.6 13037150.3 15191538.7 10511714 12424216.2 11489602.5 13377922.2 10306388.6 11882387.7 12190261.8 11191213.2 5731282.1 6358369.5 12452112 12426046.1 11365750.7 12881060.6 11354011.7 12672755.2 20795603.1 12192307.8 12329204.5 9641150.9 11992316.7 11388973.8 13759909.5 10928229.5 13789749.4 11220212.7 10769048 11505006.6 11322077.8 11711761.3 11009149.8 6755267.1 5947118.2 5967680.5 6643384.1 7184175.8 7209029.2 11473229.5 11892312.3 11456869.8 11690322.6 10742930.7 11317356.8 11904351.7 12906832.2 12173538.8 12867321.7 11647384 11019649.6 11197565.4 11253416.7 10695518 11277083.8 11178600.4 10371051.8 12336523.8 11039035.9 7496063.4 12026754.3 10455858.8 28026331.1 10762181.1 10728449.5 11526428.7 11278068.7 10089359.2 12830451.1 12368949.4 11659312.8 10551918 11917738.4 0 11134297.3 12311756.7 12537409.3 11443045.3 11158838 11100448.8 13505077.2 13404715.2 9738100.9 9498254 8146111 4168851.9 10728531.5 2525683.9 10749614.2 9604475.9 14356627.1 10318286.2 11064232.5 10423355.6 10032742.9 12235822.6 11554495.2 10119281.5 10252590.7 11632354.4 12341236.6 18676366.5 11569447.8 12046731.8 12423279.9 11911883.6 12565853.6 13579746.8 13158296 6719873.6 4065191.2 11826237.8 12812971.2 13284137.9 12225053.2 11629059.1 13585084.2 12740654.9 12648635 12275881.5 11562921.9 12359020.6 12777721.7 12611629.6 12398272.6 11792185.8 12102437 12129181 11958836 11520069.2 12335824.2 11600878.5 8979704.3 9804037.6 4194505.4 3765622.7 6094327.4 5936789.2 12061370.9 12358339.9 12680793.8 15289555 11259325.4 12666842.7 15332162.2 11590960.6 10866986.4 11917340.2 9791180.1 12420925.8 11831521.7 11662886.6 11696947.9 12575056.2 11965526.8 12984034.7 13105653.6 12325605.1 6179121.4 6141756.9 14745644.3 12816180.9 12942877.1 12066334.7 11475647.2 12914029.4 12879683.4 10275776.5 12736635.8 11125285.8 0 12430169.8 11533061.9 13951848.9 12426561.6 11895294.1 12391474 11625140.5 12186247.3 6054025.5 5760128.7 4941349.9 12209657.4 505.159_77.9 C00504;C02555;C07751;C12141;C12371;C18924 Folate;Pteroylglutamic acid;Folic acid;Luciferyl sulfate;Dofetilide;Peonidin 3-O-glucoside;Peonidin-3-glucoside;Tetracenomycin A2;Benquinox M+ACN+Na;M+NH4;M+ACN+Na;M+ACN+H;M+2ACN+H;2M+Na Multiple InChIKey=OVBPIULPVIDEAO-LBPRGKRZSA-N;NA;InChIKey=IXTMWRCNAAVVAI-UHFFFAOYSA-N;InChIKey=ZZWPMFROUHHAKY-OUUKCGNVSA-O;NA;NA 505.159 77.9 4;4;4;4;4;4 505.3106_39.4 4137913.2 0 0 0 3881627.3 0 7871267 4434169.4 6238067 0 2864904.4 5965795.6 5652062.8 4513906 6811762.5 5576661.1 3761490.7 5503119 2387678.1 6249773.7 3393141.8 0 4897964 7435464.5 6250883.1 0 0 3581979.5 0 2531579.5 4438085.3 8054444.8 0 2571476 4545498.8 0 6162092.2 8120068.6 12323313.5 9318189 4655936.8 4332629.4 5431150 3874921.9 2690939.9 1655388.6 5499669.3 5621480.1 1906728.4 0 0 0 0 0 3462791.8 6870398.8 2773845.7 3893205.8 10445612.7 4781213.4 7558524.6 7973305.6 6811672.1 6070923.4 7386171.3 2659429.2 5466134.9 3525359.7 11780935.9 6112063 6318435.3 4856916.6 989070.6 0 0 0 5414951.8 0 4956890.4 3093312.7 0 0 3932987.4 6019422.7 1456922 4129072.2 4694558.7 4458666.8 3711302.2 3273081.7 6486734.5 4409574.2 6869056.7 0 3947958.8 6284184.2 4464740.5 0 0 0 0 0 0 4335112.1 4636530.5 5888122.5 5319271 4419959 13710643 3246631.1 5829618.6 5215031.1 7669559.9 5367980.2 0 5927013.7 7007141.4 3060285.4 5490177 0 3814565.6 5549106.5 6862546.9 0 2964787.5 4726443.3 2045149.7 5006716.3 2972072.8 3317234.2 5252176.1 0 3534311.1 6872747.7 6576867.6 10271507.7 4902112.8 0 2752046.5 3827847.5 6482098.4 3527185.6 3616245.2 3982142.4 0 5618158 0 0 0 2405694.5 0 0 4043171.6 0 2584358.2 5521436.6 7535815.3 5369065.4 4686010.9 8555073.5 3021213.5 0 7192810.7 5582155.5 4234969.2 2860789.6 5452246.5 6705269.4 0 4989258.9 5020103 2319477.9 4714300.1 0 0 2061288.7 7045844.6 9228782.8 0 5340131.4 2118137.1 3733175.1 8085401.4 0 1222328 8064217.8 9310278.2 4630888.3 3683582.5 5837246.6 5399230 5235214.8 0 5405542.8 6077291.8 4231407.6 0 0 0 0 0 0 4134202 5449271.3 8055964.6 6180823.4 1622937.3 7581822.3 4086724.9 0 0 4002283.2 0 10658898.3 8189227.7 524902.8 5750796.2 0 4354882.4 4351678.6 5481489.6 5527071.5 0 0 4152640.6 8095129.3 0 5841779.9 4945000.3 4100777.8 1750346.9 4170310.2 2636392.7 4713022.3 0 4087658.6 6247820.2 5863912.4 4295887.1 3788156.4 8376371.6 7240634.7 0 0 0 0 4509081.3 505.3106_39.4 C15061 22-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate M+2ACN+H Unique NA 505.3106 39.4 4 505.3461_36.1 0 3704993.4 16308354 15166571.7 0 7462860.4 11839411.6 0 0 0 0 0 0 673610.6 0 0 0 0 0 0 0 4870600.9 0 0 0 16341921.4 15934851.8 0 0 7143556 0 0 8351051.8 2348348.7 0 10478285.6 0 0 0 0 3096329.3 14800987.4 0 0 0 5185497.1 0 0 15509996.6 13928618.7 7903598.5 5706227.6 14006005.3 17322799.6 0 0 0 0 0 0 0 0 0 0 0 3143739.8 4436965.1 0 0 0 0 0 10029595.5 0 14979153.5 19049957.4 0 5502398.4 0 0 0 6392200.6 3484527.1 0 8320176.7 4869904 0 0 0 0 0 4721559.2 0 0 0 0 0 14113142.9 17157357.7 5732270.8 7944540 15159879 14625480.3 0 0 0 0 0 0 0 0 0 0 0 11410253.3 0 0 4027160.8 0 10766553.7 1916579.4 2130704.2 0 17538333.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3031463.4 0 14308617.6 14377405.3 7868306.8 4966771.7 14003328.7 13892353.3 9367137.7 4078761.7 0 0 0 0 0 0 0 0 0 0 5366925.7 0 0 0 14629058.7 0 0 0 7491420.3 16156301.8 14814753.2 5580390.8 0 0 0 0 2294030 3123806.9 0 5751337.4 0 0 0 0 0 0 0 0 7605630.3 0 0 0 17194247.6 15434987.7 11794285 6509432.8 16587959.2 14708017.9 0 9126313.7 0 0 0 0 0 4105394.6 0 0 5387400.7 0 0 2637965.4 0 0 0 0 0 0 17766461.2 16338630.7 6322775.7 0 6117106.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3081570.7 16359899.4 15439863.7 7485748.6 0 505.3461_36.1 C19892 4-Apo-betapsi-caroten-4-al;beta-Apo-4-carotenal M+Na Unique NA 505.3461 36.1 2 505.4104_25.9 0 0 0 0 13394521.3 0 0 1732079.8 0 0 0 1285799.1 23625320.4 0 788010.6 9825023.3 1920895 17814202.8 0 1232324.3 0 0 0 0 0 0 0 0 0 0 1494894.8 1397525.2 0 1876410.8 0 0 2207835.9 0 0 27549113.5 0 0 0 1421207 0 2336997.1 14731108.4 339180.1 0 0 0 0 0 0 2568281.3 2301124.2 0 0 0 1705830.4 0 1704368.4 2133497.8 3587139 0 0 0 0 9083118.7 0 0 9014813.4 0 0 0 0 0 0 0 0 0 0 4406773.2 0 5597576.8 5089668 7517461.7 7020327.5 0 2077984.6 0 0 0 1448681.7 0 11348466 0 0 0 0 0 0 0 0 0 0 868362.9 29328688.5 0 6307318.8 2677123.7 1727332.8 1413838.7 1304348.9 8483460.6 8234605 2447190.8 1364989.1 25111738.2 0 4127311.6 1914313.7 0 0 0 9381843.6 0 0 366035.6 0 2770865.2 0 0 719512.6 742117.2 2642456.1 0 0 0 2414668.2 5354896.4 6259511.7 3925704.9 0 4178711.6 3718777.7 0 0 0 0 0 0 0 0 0 0 0 0 0 3232774.5 3292082.3 20479790.4 3632644.7 0 853443.9 0 0 18626372.7 0 97491.8 308889.4 2317694.9 1081783.7 0 0 0 0 0 0 0 0 7461393.2 21100047.5 0 6776072.8 0 19752380.2 3180613.5 0 1110032.4 22977202 0 0 0 7394739.4 0 0 0 0 0 0 0 0 0 0 0 0 2544924.9 3780166.2 0 0 3833507.9 0 3313385 0 6403433.7 0 0 4797171.8 0 23071696.2 0 0 0 2778910.8 4681784.8 3748254.6 4515701.2 0 0 0 0 3080215.3 3127483.1 0 2528849 2530458.1 0 0 0 2397311.9 0 39316785.1 0 0 5726209.4 5667130.4 505.4104_25.9 - - - - - 505.4104 25.9 4 505.4243_25.9 2289240.8 0 787436.7 848536.8 0 5841929.5 4582427.4 3806974.4 8879392.2 8943416.4 3358649.3 5371262.4 0 2937922.8 5331459.8 0 2622909.3 0 7864099.4 4146852.2 9986761.3 6138668.3 4323096.1 3138880.7 4289204.8 0 0 6693934.6 7231708.2 2502923.6 3425579.3 4049342.6 4674974.9 5713495.4 2763147 2968256.5 5797098.4 5144319.8 4687722.5 0 4428785.7 5035554.4 8309086.4 1780268.3 5449140.5 4805222.5 0 3579548.9 0 0 0 392647.4 0 0 2487702.6 3936011 4881719.7 5636319.9 2625171.1 5045295.9 2567019.8 6182334.9 4709588.8 2685131.7 2533886.8 7520304.6 7019908.7 5200828.9 4594698.8 4123837.4 5373466.6 6190854.1 2969409.5 3097578.6 0 0 3232226.2 3907977.5 9577358.8 7084719 4565500.4 4343043.5 3132163 5256786 5633330.8 3927478 5089899.2 2027025.5 5036326.6 3764124.6 3085059.8 4239757.2 3312195 1293635.1 5652872.8 9516989 10733004.2 0 0 0 0 0 0 3662301.8 10705556.1 7250911.6 3855763.9 0 7489278.8 6406502.6 3797856.8 5323399.8 4215253.3 2341394.3 5923072 2339207.7 4475936 3615341 0 9686887.7 1575002.7 3559773.1 6262271.3 0 8298832.3 3628436.9 3647125.6 4044726.3 3790624.5 4416519.6 2861708.4 8816900.7 4564804.5 6363852.3 2883319.3 5288836.7 2971600.1 0 7682676.7 4940310.9 3358078.1 3490602.9 1580439.1 2386524.1 4997677.5 4724524.1 0 0 2150478.7 0 0 0 7656907.4 1911324.4 5115692.5 2286019.2 3637089 5330736.9 5401004.5 4056880.9 5064858.1 2666888.4 0 6500892.3 2730131 5913932.8 5048085.8 0 9443000.6 3324281.2 4060403.1 3340180.5 6535924.3 3561522.7 0 2799218.3 4736289.7 2102310.1 5255629.5 4318851.8 10820892.8 0 0 3859398.3 0 2904621.5 0 2641107.5 2112740.4 3147121.3 0 1826903.1 9758615.4 4355078.5 7024117.7 4491901.1 0 0 0 0 0 0 5846395.6 7243893.9 7681944 5859203.4 4890746.9 3734932.4 3932539.2 5083969 2965179.1 4532424.2 5686666.5 2886162.3 5562441.6 0 10834219.5 5340567.7 1575344.7 9340145.3 0 3922422.8 0 0 6517595.3 2479821.9 1036632.7 4258174.6 4227220.9 7066148.8 6580356 7528522.8 1802453.2 2814764.3 0 3824542.9 2762415.4 4271111.2 4038955.8 4723908.1 2610337.3 6063587.7 0 0 0 0 3618089.2 505.4243_25.9 C16795 Hydnocarpic acid 2M+H Unique NA 505.4243 25.9 2 506.0466_61 0 0 1625165.4 0 0 0 0 1393341.7 2230110.5 0 0 0 0 1726752.6 3995233.1 0 6597160.5 3205210.7 4425429.5 1758278.1 1434664 3239979.7 3389122.2 4679914.1 0 0 0 0 2362928.8 0 0 3742993.3 4577090 0 0 0 0 1797816.6 0 0 2359765.2 0 2822365.2 2347797.7 0 0 0 0 3751546.5 0 0 0 0 0 0 2657585.2 0 0 4886631.7 2331155.6 0 2874582.6 2138525.3 0 0 0 2458070.3 0 0 2104307.5 0 2866275.4 4972776.9 1553818.5 0 0 2417553.4 4740865.8 0 2179852.1 1972555.5 6355887.9 0 0 2692479.7 1804475.9 0 4507221.2 0 0 0 2012256.9 0 3710105.3 0 0 3670441.6 0 0 0 0 2308178.3 0 2450855.1 5657620.8 1859134.9 0 1144363.9 4257104.6 2582793.1 3572281.2 1853479.3 1902394.8 2266890.8 0 0 0 2230366.7 1485078.6 2368885.7 5348819.7 2792543.7 2919935.9 0 4976992.9 0 3462934.6 0 2371702.7 0 0 1808450 5026668.8 0 0 2108098.8 0 0 2188833.1 4129499.9 1847524.5 1693893.8 0 0 2296123.2 0 865454.5 5064082.1 3998953.3 0 0 0 1874532.5 0 0 0 0 0 0 3512290 4548775.2 0 2089257.8 0 2636903.7 0 0 3437628.6 0 0 2296131.7 0 0 3631584.3 0 0 0 0 0 0 0 0 1432781 0 0 6636874.3 0 0 0 0 0 0 0 0 0 3605158.3 0 0 0 0 0 6703164.2 2372125.7 0 0 0 0 0 2555880.2 0 1750138.8 3322900.8 0 0 0 2219141.2 0 2240182.3 0 0 0 0 2446638.7 0 0 0 0 0 2231591.4 1847571.9 4409570.7 0 4082695.2 2163103.8 0 0 2088428.2 0 0 2148249.8 0 0 2118209.3 0 0 0 0 506.0466_61 C13050;C15635;C19115 Cyclic ADP-ribose;cADPR;GW 4064;GW-4064;Chlorfenprop-methyl M+H-2H2O;M+H-2H2O;2M+ACN+H Multiple NA;NA;NA 506.0466 61 4;4;4 506.0569_61.5 4303648.8 0 0 0 3228446.7 7884166.5 7273041.5 3640741.7 4006700.5 3550568.3 6218425.7 3873208.8 5312184.5 5161297.1 7737981.6 6672122.8 6403506.9 2399301.8 5475995.3 4321078 4166939.7 5356091.5 3872070.9 5208119.5 6736119.7 4205269.9 0 3758181.4 7843694.7 8765449.1 4898226.9 5735266.1 4908611.7 4531175.3 7655121.2 5806818.8 5195069.2 4814162.6 5717883.6 4090289.6 3528652.8 6377888.5 7468470.3 5726070.3 4506338.5 7394071.5 4907474.1 4035572.3 0 0 0 0 0 0 4281836.5 5678617.1 5398436.3 6057869.5 6820211 5372079.8 7721701.2 6837779.2 4427884.3 3855918.4 8058610.3 8904779.3 5116267.4 4487813.1 5158030.5 4716966.9 7523392.2 4009730.7 6313311.9 6257349.4 4174764.1 0 4578941.9 8387966.8 4713853.2 5908054.5 3857432.6 6392484.4 7121201.2 4563096 4808677.3 3685133.9 4883973.5 3937792.8 6920133.6 3736060.5 8209468.9 3508953.1 3245049.1 6961809.1 5742100.1 5001887.1 3414429.4 0 0 0 0 0 0 4379747 6317657.5 4009086.3 7035142.6 3972543.8 6751591.1 8405466.9 4379310.6 4327228.8 7901424.1 4078104.4 6409625.7 6317654.5 6262536.8 3720590.2 4463296.2 3858045.4 5794660 4736242.3 5221183.1 0 4716988.9 4711955.2 5192043.9 5818435.4 3698643.2 5999153.2 3742182.2 3113150 5480904.3 6644972.1 3652959.6 3865119.9 7833337.2 0 4623990.6 4676274.6 3798094 3850466.1 5832426.1 4961294.3 3946827.9 9171384.6 0 0 0 0 0 0 3675195.5 4440837.6 11095218.6 5070118.2 8490948.2 4787010.4 3375442.5 4516625.4 5485001.9 4800203.2 4556551 5948017.7 4453360.7 6697795.8 6343733.8 4678186.2 8363872 7750549.7 5277086.5 5989612 4078645 0 0 4765478.2 5168690.4 5914628.1 4518428.7 6724068.5 6818510.5 4005330 4907486.8 4856302.2 4585315.4 6048641.5 3627750.5 3681685 4901625.4 4207586.1 4015962.8 5278812.7 4044582.6 4019056.9 4389974.5 4968159.9 0 0 0 0 0 0 5831245.9 7416740.5 5756956.4 4547679.4 6146944.8 8794792.1 5508152.2 6164914.9 3906989.5 5870763.7 5650437.7 7323452.3 5760201.1 6888479.8 6230613.7 4508726.9 5894180.8 6136194.7 4175948.8 6633014.5 0 0 5989586.7 3999945.3 7965233 4562884.9 4405996.1 3953630.3 4820788.5 2248233.1 3131209.9 4555651.1 0 4089394.3 2756246.5 4358439.8 5751730.3 5015978.1 4506826.5 8089188.5 3263395.7 0 0 0 3781927.4 506.0569_61.5 C03928;C18481 3-Phosphoglycerol-glutathione;Penoxsulam M+2Na-H;M+Na Multiple NA;NA 506.0569 61.5 4;4 506.1634_77.6 1503371.4 406296.3 1071163.1 900225.7 1976381.8 1876696.5 1817754.5 1729261.5 2122610.3 0 1247797.1 1918986.3 1768513.6 1818525.3 1934452.5 1785667.3 1818811.9 2052445.4 2128088 2028283.5 2179110.9 1910992.4 1869832.1 1322824.3 2006779.3 1000465.9 742840.5 2192245.6 2554212.5 1440946.7 1792266.1 1849825.8 1556627.8 1446559.7 2130274 1788162.5 1638805.1 2520967.8 0 2052409.8 1676028.3 1944015 1851373.1 1835482.8 1485335.6 1905455 2667594.6 1816072.4 831151.1 498390.9 0 0 1217450.6 0 1499358.3 1734568 1781671.1 1518737.8 1221044.4 1626320 2279729.3 984053.3 1690740.9 1967063.5 1614098.9 2264829.1 1296200 1746795.1 1857739.8 3106876 1149281.2 1638300.8 1752008.2 1626782 735770.5 898254.3 1827693.9 2165363.8 2226820.3 2157480.6 1473609.2 1631889.9 2995922 2144385.6 1665372.3 1541187.3 1981071.2 1935583.3 1762098.5 1588771.3 2143495.5 1725748 1663678.5 1198536.1 1709661 2380906.9 1749771.7 1200626.1 662985 0 1159716.7 930679.5 1050022.7 1787722.4 1957309.4 1685491.2 1949118.3 1559264.5 1766582.4 2047425.5 1802410.3 1909405.5 2191017.3 2038111 1523608.3 1617057.3 1565349.5 1621095.1 1715157.4 1650865.4 1595420.9 1758694.8 1562998.6 1197745.3 1674224.5 1720268.2 4702613.1 1789393.2 1525647.4 1926554.9 1691069.9 1749259.1 1615995.2 2083143.3 1640301.6 1614109.5 1801426.2 0 1674848.5 1664291.6 2046099 1780213.5 1902726.6 1620131.7 2136091.9 1990142.3 1638769.6 1092455.5 0 798036.7 1187359.2 447581.3 1629675.4 1250778.6 1827638.3 1435117.8 1617758.4 1432058.7 1384618.8 2331052.6 1445238 2041277.2 1450469.8 1571254.8 2057173.1 3183808 1519651.5 2080530.9 1413810.5 2202091.3 1803875.7 2195164.8 1862051.9 953869.5 517073 1570772.8 1983991.7 2187840.4 1852444.9 1790858.3 2533652.6 2004286.5 1880360.8 1420149.8 1540621.1 1913015.4 1971119 2249475.8 2008182.5 1671081.9 2011707.9 2040436.6 1744471.9 1874590.8 1765236.4 2322491.6 1427322.4 1219549.1 1005360.7 0 631968 744510 1891203.3 1896359.3 2257802.5 1737903 1838416.9 2328288.8 2159932.5 1527562 1752483.9 2125140 2803095.7 2337193.2 1459419 2055096.8 2029159 1534928.8 2162236 1770806.7 2306694.2 1700508.4 787475.2 0 2063505.1 1787080.1 2163039.6 1882495.6 1397276.2 1969234.3 2492362.8 1849221.4 1879806.7 1244181.1 0 1673789.7 1529685.7 1854476.1 1635330.8 1779694.8 1543143.6 1535067.1 1716711.7 1249566.6 654797.4 554665.5 1744881.9 506.1634_77.6 C10737;C16422;C18934 Phrymarolin I;Hesperetin 7-O-glucoside;Metsulfovax M+NH4;M+ACN+H;2M+ACN+H Multiple NA;NA;NA 506.1634 77.6 4;4;4 506.2632_42.7 20647059.1 34152911.9 27237127.2 26906197.4 16789968.2 11290924.6 17668767.9 25328051.9 12167700.6 6238611 22615249.2 19524249.8 14169478.2 19513099.7 20069489.3 14543520.2 13938429.5 19410059.6 9060071.6 22690737.2 9206228.4 11086926.6 16725236.9 19959072.7 33469357.8 31085821.2 30636321.3 15566724 11157363.3 21611416.8 17472056.6 23048852.9 13489868.4 8364284.7 32869958 10980385.1 20227751.2 30876995 25139286.8 20846563.1 11841995.2 19686028.1 19501075.1 23328214.2 8550278 16262929.8 18746733.5 19200651.9 28129302.3 30746909 47279357.9 28724001.4 24111855.6 24531684.9 20715969.1 35356228.3 10748638.4 12316182.8 13980238.8 18228218 21923725.6 21979194.9 43439963.9 19331288 19533884.7 21129606.7 18591498.1 16742927.7 19741194.9 12886432.3 23608202.1 18764615 13047453.9 7264902.6 24957513.2 25542178.2 14736517.1 13427849.1 16855788.4 15154001.7 11581270.4 13704953.5 20044712.3 16683381 12963761.8 21768209.3 13857311.4 14550540.9 22282145.6 13148951.8 35723424 10531914.9 46129670.6 6655338.1 18942074.6 16977742.1 25657574.6 26967527.3 27227549.5 36104063.4 37428621.5 28840760 28573897.3 13143619.7 9230983.9 11177767.1 35382291.1 22639032.3 15441279.8 17663503.5 17287908.9 16891102.3 19588178 7760187.6 13348477.6 9056571.2 19006709.2 15721159.5 17856786.7 12446471.2 17066714.9 17167498.1 13870637.1 30110786.6 13364013.9 25447727.1 16198032.4 14297664.4 12129898.1 15654347.1 25090257.2 14745295.4 30401316 24432258.1 23765050.5 12394359.8 27627132.9 0 12205700.2 17753875.4 30730465.8 11709838.1 20157603.3 19967128.3 25827953.5 26184498.7 30721803.7 30812286.1 42916489.2 34838826.6 18239282.4 23223912.2 15824573.2 8569514 25910860.7 15646515.8 18594327.3 22594960 24552002.9 25713668.6 13624415.8 27117589.8 23028884.6 15786305.9 11001447.7 16459246 12925330.1 27413367.4 14481646.6 17080389.3 14443579.9 6569309.5 16687231 26735507.8 26788674 6321926.6 25627021.1 30372876.4 11883095.1 34192522.3 18251374.2 15343745.9 25878800.6 5545363.2 17740910.2 27153427.4 23903422.7 9145739.5 11184277.2 15591494.7 26273627.4 26042529.1 21112491.6 18866258.7 18175583.7 29580665.6 35654851.7 34557237.7 41673293.2 38920082.2 29480876.9 27266104 14006559.1 13655314.9 17535068.8 15697108.8 15838320.9 17788693.7 20768619.2 12675893.7 23700526.7 19636153.2 16730961.4 23561542.2 36881571.1 10042740.3 18835015.7 6036535.5 20917465.5 19125610.3 11701093.5 17174774.9 27764454.5 29541375.7 19153840.6 21886159.1 11461060.7 33958154 29434902 10877124.3 5875948.1 15414080.1 18899050.1 32082520.6 0 10737298.1 14533192.6 23995503.9 14855096.3 18266399.1 28582318.9 20510171.4 11339700.6 28953442.4 27950227.8 41063517.2 16418356.6 506.2632_42.7 C11309;C17232 Calcimycin;Ionophore A23187;2-Oxo-10-methylthiodecanoic acid;10-Methylthio-2-decanoic acid M+H-H2O;2M+ACN+H Multiple NA;NA 506.2632 42.7 4;4 506.3607_38.8 11157836.1 17128147.2 17854123 19526322.3 6652110.3 11651869.9 18407544 9661946 19001539.6 15277790.3 18446935 16553804.4 2648204.2 5929023.1 10705830.3 21138484.7 4234457.1 8049899.4 16798550 11255952.5 8494445 16533035.7 13729246.5 8682836.7 4887346.3 19222107.6 18243311.3 16675617.9 6818706.3 20868158.3 3653063.9 9820109.5 23065775.6 14707512.7 9813528 19219416.6 11960280.2 6403844.2 9339164.9 7050525.3 13031496.4 11674152.9 2467320.3 7135110.5 12770834.2 12983046.1 9794888.5 13049787 14291685.1 19273000 26299262.8 21105446.3 19099626.3 23711224.4 12091451.7 14306590.4 9185769.5 7434705.6 6068835.5 2634580.7 5561047.8 12319540.3 12919580.6 14119137.4 7175326.4 17216628.7 8989451.1 14106818.4 8335964.7 10458093.5 25563797.3 13655421.5 13258506.9 14440828 22736399.1 17174671.2 3735270 12127697.3 8160668.3 13721805.9 19102119.9 14172450.5 6938173.7 7425848.6 16246102.3 11103418.9 19649358.9 6680172.9 7964439.6 3032484.8 15065901.7 15070900.1 14052407.7 9261314.8 4122664.3 8293892.9 14406424.9 17003136.1 8076130 21094983.6 20510145.7 12268410.7 11481351.9 8792604.7 17062087.1 5557662.2 8362541.6 7834095.8 12912468 19114340.2 5398284 4629990.4 7998358.8 10341966.5 27240652.6 19862399.2 36592541.5 12762992.9 11662094.9 10047717.9 8909262.6 18875181.4 12399093.4 12569996.1 9602442.6 19730339.5 10621961.6 12510382 14974468 14099256.9 8884397.7 16597423.9 12034611.7 7588494.1 8375626.7 13561263.6 9266750.4 9815625.4 8290948.1 10192573.2 14880159.2 13649931.9 7274403.6 7911892.4 11298063.4 10319661.8 20355499.2 11160526.3 11539868.7 20806623.9 18473005 12409885.5 14821168.5 13515404.4 3156880.9 10333901.4 11289195.5 3999758.8 8343797.6 9813365.7 17654875.8 11291018.1 9645477.7 6587885.4 12420800.9 19598871.9 6580829.3 4799212.7 25195922 9610167.4 10060704.9 6624218.4 17795603 20457177.2 21528739.8 19733536.5 11606171.5 6987759.6 7436886.5 12519568.3 18943267.4 22307810.2 8885048.7 10278502.7 5913551.3 10757496.8 11604898.5 9899376.4 8016373 7703744.8 11671179.2 9471751.8 5768086.9 6869726.6 24678936.6 17312206 18280827.5 18090214.2 19328365 21660919.5 21810117 19200942.2 9758069.6 13205677.4 10738418.7 14074729 12664577 9812269.2 6357635.5 16143301.1 10109175.8 11081571.5 13893225.1 20571500.1 4996325.7 9392934.4 10132172.6 7080088.1 13987680.5 6899926.8 15993766.7 5417171.7 22661121.5 21257978.4 1883291.6 14789546 18986842.4 3443428 2672403.7 18385633.7 16618534.2 6673238.3 4468196.2 7417052.1 0 11648091.8 10369828.9 13249759.9 14041943.9 9119265.8 16141529.2 19165624 13743139.4 12850823 11402243.8 22568652.7 16798305.6 506.3607_38.8 C14607;C15808 Testosterone decanoate;17beta-Hydroxyandrost-4-en-3-one decanoate;4alpha-Methylzymosterol-4-carboxylate;4alpha-Carboxy-4beta-methyl-5alpha-cholesta-824-dien-3beta-ol M+ACN+Na;M+ACN+Na Multiple NA;InChIKey=MYWAIWDQTCHPTH-YCIQJMEESA-N 506.3607 38.8 4;4 506.384_33.8 0 0 0 16431862.5 10850613.3 15579521.7 20834479 7601418.8 0 16715222.1 0 0 3455373.1 0 2161445.8 0 0 10348297.5 0 0 0 9893538 0 0 0 0 18838209.8 18808490.3 0 0 0 0 0 0 0 0 0 0 12769361.1 0 0 0 0 0 0 0 0 19131245 0 18550899.5 0 0 18079456.8 19267671.4 8532207.3 15574596.7 20245632 10222194.1 0 0 0 0 0 0 0 0 5783222.2 3990860.2 0 0 0 0 3196946 0 19684732.7 17522245.5 3338897.7 17576290.6 0 14461774 0 14957608 0 14465539.7 17518581.1 5444398.6 9898644.1 14955763.3 0 0 0 0 0 0 3633287.2 0 0 15343815.8 11744780 19425177.1 0 11684385.9 16158284.3 5369386.2 13357117.5 11471172.7 0 12878015.6 0 22789994.8 0 0 12306921.2 16438017 0 0 0 0 12039318.1 2620644.1 0 0 0 0 17320642.1 24033259.5 0 8493215.1 16649228.5 15752713.7 0 0 0 0 0 0 0 0 7567280.2 11642256.5 0 22492230.9 0 0 0 0 0 13089441.6 10093741.3 0 0 14967186.2 7843420.7 13849556.7 0 11611369.5 0 8872870.3 13486036.2 14479715.5 20785261.1 7145605.5 5861823.9 0 0 0 5727250 2771761.3 21427571.1 8694735.5 11926275.6 0 0 0 12105461.5 23661276.9 0 0 0 18063975.2 0 20968886.4 0 0 0 0 0 0 0 0 10562772.5 0 6387550.8 0 23378007.1 0 18343702.3 0 0 0 21728164.8 15368463.8 12918590.8 8476834.3 7103302.1 17002247.2 11340747 0 0 17469005.3 0 0 0 18127572.5 0 0 0 0 12246908.7 4445020.2 0 0 22456112.9 10032733.1 0 11404320.3 0 2882741.1 1689082 19265501.3 22577770.4 7181301.9 12048199.7 17590923 13360258.9 11565606.2 8139525.5 14275975.7 0 0 13449193.7 20070773.2 0 0 3761091.6 18415309.9 15082922.7 506.384_33.8 - - - - - 506.384 33.8 4 506.6251_56.3 8348264.7 52495285.6 41641881.6 41748558.1 17504061.7 22503201.1 19728515.1 17732440.8 21903407.3 20589754.6 18955084.1 16431203.3 15618181.3 20083229.6 16357796.2 17833302 19039386.8 22521335.6 19393870.3 20845669.9 18896939.8 19232595.9 21007277.3 17932123 21955536.6 42730180.8 45162541.4 33854417.6 20259685.5 24973597.3 18943590.6 23629605 23507551.5 17173841.8 23693407.2 17431407.9 18806397.3 20813945.6 18991943.4 17963076.6 12877621.1 21925552.8 19355010.5 16831735.5 13447109.2 17039922.3 15727011.4 18738648.2 44280334.9 38902514 49659209.8 57601310.8 45740667.5 44215769 18156086.7 20242395.7 17026323.1 18578566.5 19019822 16806306.5 21763777.6 18749984.6 22077781.2 16348799.5 20082585.1 20142273.4 23009282.5 17297983.7 17896525.5 18901868.9 18812753.9 24794475.1 17409847.7 17289097.6 43445202.1 43440976.2 16656855.1 16897721.1 16931075.7 19534717.6 17411270 16635393.5 21755365.9 17213394.1 16694656.9 18277512 17533226.5 15907201.7 18559582 26440188.1 20603309.1 17411758 29229368.4 19240903 18997133.6 15253638.7 22190818.1 38069422.1 39830627.9 45990641.8 42467688.3 38215176.2 41535231.2 21116872.9 19974009.3 16602880.7 17603956.2 18039628.7 22358667 19104349.8 18575291.3 17342506.4 18369833.6 18747102.5 20733097.8 17807944.2 17566443.3 17637287.9 19019513.4 18711268.9 18879915.1 20006881.3 21524419 40309647.1 18776090.1 18925167.8 41769513.1 17251979.5 17472770.6 17668127 19306064.2 19913665.9 21875239.4 20160640.8 20230844.3 19753064.3 17602425.9 0 18251691.1 16840490.9 16697707.3 15797409.4 18604320.3 16797163.6 20746472.5 18703360.3 46901299 44659380.1 62080602.6 49181479.2 55974663.6 29391816.9 23634422.6 18287825.5 19885519.9 21123729.8 20501472.2 17449949 23130879.5 20639855.3 21350575.7 20390991.3 21333198.8 19097689 22458068 24754783.8 20036519.6 17574105.8 19796186.5 17655821.9 16455480.6 16931231.9 18861949.2 42908020.4 31122117.6 16839334 16240453.2 16958632.7 17285911.7 20380017.6 18798639.2 16877977.4 17082666.7 16945235.3 18485172.7 18151745.8 17186710.1 19365140.9 15948149.2 19512668.7 18134157.6 16390728.8 17267022.2 19003864.5 20162569.1 20019925.7 50858161 48858095.8 46327357.8 53488266.9 42235154.7 40461202.5 16281039 23230417.3 17187849.7 15713922.4 20755908.2 17836882.1 18305662.4 14982717.6 18456287.5 19833268.9 33929427 18684179.2 18620051 17930323.9 16173293 15064449.1 20002811 17385048.4 17679711.6 21431342.4 44235465.7 41431658.4 16335028.5 17429654.8 20980828.1 16868547.7 15816712 16685635.3 15271060.9 31401574.8 15943731.9 17517965.1 0 17449242.8 18742561.8 16521293.9 18704009.5 20616243.3 18497810.9 23034257.7 15809928.5 37797348.4 38989240.9 42825756.2 16138641.3 506.6251_56.3 - - - - - 506.6251 56.3 4 506.715_55.7 11773921.8 9553891.9 9999984.7 10535296.7 14456854.7 14666578 13955503 13783963.4 14200362.2 14599267 12976392.6 15026755.4 13868769.9 13975082.5 14691698.1 14754207.9 14803213.7 13655231.2 13971988.9 13558829.4 14676730.7 15401200.2 14557652.3 14088691.3 14015100.8 10446641.3 10635475.2 12093875.3 14303371.8 14857960.8 14230541.2 15849880.2 13992618.5 14303747.9 13695516.4 13867991.8 14152019.1 14322091.4 13369805.3 13676626.3 14790823.6 15133903.4 14221667.4 14055243.3 13966834.9 14356472.2 13499227.5 13870886.6 10718531 10579023.1 10560072.8 10016905.1 12022382.1 11280358.5 13728435.3 14673255.6 14087125.9 14063998.8 14542730.3 14607895 13911694 12733775.2 14225619.8 13517030.6 12633503.9 14388708.1 14113092.4 14020748.5 15229645.9 13929188.9 12721517.9 13230126.7 14012435.6 14589575.9 11405370.6 11376647.6 14222403.9 14650714.9 13478821.7 13876508.5 14614531 14014747.1 15779810.4 14497882.5 14233056.9 13881425.1 13180654.5 14432497.7 15503194.9 13157208.7 15344392.7 13730037.1 12254326.4 15690625 14120021 14885690.9 13648005.6 9793150.6 10377148.8 9288665.5 9692851.9 10376345.8 10461387.3 15076126.4 14332417 13843467.1 14296019.5 12551985.8 14696399 15039058.7 14478127.1 14095723.5 14174743.4 14236101.9 14162682.4 14521273.2 12619998.2 14057898.8 14103381.8 14317095.1 14360192.5 13929575.1 14505567.8 10487178.6 14668391.5 13888217.3 16138935.8 14499553.2 13999443.2 14040199.8 13847515.4 13971629.1 14348571.2 13805526.6 14032171.7 13248025 14613144 0 14446758.8 14008236.7 14398834.1 10488365.8 14422106.1 15035650.5 13975072.7 14529989.1 10608327 10781058.8 10947544.1 11281361.4 10289404.2 8735288.7 13921301.8 14025537.3 9689187.9 15268549.9 13891472.3 13666761.8 12363112.6 15207184.5 13719153.7 14926176.4 14201150.1 13853889.6 14484595.4 14272519.9 14484599.6 14075676.1 13830280.8 15266870.4 14141851.4 13979869 13715810.8 10288416.1 10407705.5 14791032.3 14403327.6 13465239.3 14214995 14138270.2 13849090.2 14221230.5 14134686.4 13938123 13983484.5 13630965.2 13228502.3 13617954.7 14071663.5 14542984.6 14010185.6 14673670.2 13531686.8 14243467.8 14231854.2 15946474.6 11434933.3 11541561.2 11335047.2 10820616.2 10435710.1 10629190.9 13837872.2 14880171.3 13623097.4 14030313.6 15163173.9 14193294.1 13698877 13033305.5 14100885.7 14755818.1 14578723.8 14079787.7 15394303.5 15407312.4 13961919.9 14053180.7 14338754.7 13823016.9 14755543 14208434.9 10685826.2 11061826.9 13987689.8 15212261.1 15520902.2 14182631.9 14103171 14451063.5 11619453.5 12529049.3 15211673.5 13757397 0 14206927.7 13582432 14381054.2 14188474.2 14471181 13542257.4 14900424.8 13833205.4 10297628.8 10564236.4 10295773.9 14213416.6 506.715_55.7 - - - - - 506.715 55.7 4 506.8006_60.4 0 6123883.8 1943320.4 1839857.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1458375.8 2033586.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1649822.6 1235432.2 6872581.2 4646167.6 2098523.1 2025568.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2109060.9 2416236.8 0 0 0 0 0 0 0 0 0 9129505.8 0 0 0 0 0 0 0 0 0 0 0 1445876 1742466.1 5336098 5476532.3 1852192.8 2173520.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1476125.3 0 0 1100629.8 0 0 0 0 0 1118877 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2312078.3 7786699 5467819.6 381830.8 2589728.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1932900.4 2268708.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3362063.7 0 6373137.3 7083473 2037412.2 1673211.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1841463.2 2570349.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4569316.9 0 0 0 1224487.4 2108985.4 6287688.2 0 506.8006_60.4 - - - - - 506.8006 60.4 4 506.8515_19.1 0 0 0 0 0 1688666.8 1821248.6 0 156234.3 250505.7 220621 176662.8 267081.3 294222.5 203078.5 172304.2 270959.3 295322.6 236958.5 110874.2 304790.3 208819.7 277582 173037.7 200079.8 187167.5 0 0 134553.7 136530.2 197020.7 296846.5 133123.8 185272.9 217277.2 153266.4 217627.9 127530.6 154981.6 406794.9 440400.4 417105.3 1687382.1 454846.2 525566.3 468770.5 454388.4 448728.1 505268.8 216844.4 0 0 0 0 191154.1 264365.6 275819.2 264353.9 288643.2 246138.9 295379.6 277338 181183.6 261146.6 258894.5 222201.8 228821 2972386.8 254131.7 232020.2 252819.4 298805.8 263585.3 292843.2 0 0 0 253319.8 227390.4 272342.3 209467.2 224825.4 205076.2 222952.4 290880.6 287483.7 237725.7 316929 255848.9 246228.5 267958.7 230113.5 221982.5 1434308.2 331003.5 270059.4 238181.3 220140.8 0 0 0 100948.4 0 0 97241.7 114150.2 150284.1 137490 155512.7 141342.8 128717.5 117737.7 127954.3 150345.6 141095.5 143944.7 2821397.6 160338.9 150839.1 167876 548331.7 149350.3 131455.8 125280.7 116732.7 162149.5 700054.9 152953.7 144525.5 154229.7 146476.9 161324.3 152775.6 146593.7 118822.6 152843.1 142530.5 3276850.2 161671.2 160315.7 703230.4 4009780.5 672224.5 138065.5 138311.9 118221 94114.2 0 0 0 0 0 0 0 1076847.4 754084.1 1126516 2434.6 2822944.6 0 0 2050153.6 24647.4 1175 61321 0 6173.6 28554.1 9733.4 1173718.6 14780.7 983972.5 6889.7 0 0 0 0 23024.2 0 0 0 11346.3 1336717.8 0 9948.9 0 0 0 10627.9 0 0 0 1444514.2 0 0 0 0 0 0 0 0 0 0 0 0 0 153697.7 0 162878 173205.8 673762.9 154837.5 164375.6 157300.9 4256229 169232.5 161864.2 0 164532.9 624335.3 0 0 0 0 0 0 0 0 159698.3 0 0 769600.1 0 0 662149.2 173409.6 634905.5 0 0 162237.9 165874.2 146990.9 164204.2 0 0 0 0 506.8515_19.1 - - - - - 506.8515 19.1 4 507.049_61.3 27344113.2 1286496.5 8059076.9 8135381.7 38998157.7 47155638 47101479.6 41114753.8 48809594.7 35703437.9 47506139.5 40331832.7 52923067.2 50117329.3 52301371.9 51605149.2 46610902.2 54946217.8 48567565.4 42424557 30793429.5 46040024.5 47037491 56028690.4 49707450 7611217.1 7621906.1 26992982.5 42167345.7 56490991.9 46969285.1 48285498.1 33568987.4 34924230 43125913.6 35154730.2 48517217 35452078.4 42804094.5 40710334.1 47124947 41875454.3 48167964 39551566.8 27605797.8 43739150.2 35879855.4 29030742.6 7260188.5 6259281.3 0 4539085.9 11568630.8 7642002.8 45141961.7 52341478.8 47397217.4 49292292.2 65719656.1 47796746.8 44660975.4 42103134.3 44649272.2 45982299.3 47695345 49563419.3 53788555.9 40913425.1 54001270.7 51096746.4 45251650.7 33504278.1 35386456.1 48524232.9 8814637.3 9124339 45979765.9 42893083.2 42622434.1 46496281.6 38564032.8 44239553.2 47296988 33128993.6 43291118.7 45472513.6 33129060 37789781 39022973.1 29228742.2 57593034 32851997 20930609.8 58984920.5 42811799.7 32560455.6 29296689.2 8894077.6 8400410.3 0 0 3790388.3 4493336.8 42573634.6 43345598.3 42246532.7 53395551.1 37679603.3 59764788.9 53494278.7 55132453 39614860.6 45217934.3 38423087.7 51117084.2 29986783.6 38781341.9 36236039.7 33770568.3 43144532.4 47795628.2 47699239.1 41390168.7 5099271.8 41920275.6 32792299.3 63236597.7 42945193.7 41423198.8 37699519.5 40517167.4 31064126.7 38892796.3 37406275.7 33966531.9 41108103 33625381.7 30082797.9 39789366.9 49879003.7 46047477.1 33138688.9 39332923.5 40537493.3 36849492.9 56316385.4 9777542.2 11663331.9 0 0 11348414.1 0 44364122.9 39213437.7 52639290 49522352.9 50282521.1 35137008.3 29126346.3 52651679 41796803.4 38901865.6 47363930.8 41187035.8 65222352.3 49840611.3 35648372.3 30866921.8 38953811.5 56210753.3 38162492.2 52871337.3 39775960.2 7084871.7 4773723 54049127.1 45373771.2 43529713.4 30443562.7 47857245.5 44472680.1 34152750.8 47570379.8 37577666.8 32445013 33391907 33599930.6 42173663.6 34321334.5 40446581.7 28547838.8 33025063.9 26922396.5 25720519.9 42115124.9 39399024.1 8682279.5 9334433.3 0 0 6008788.5 6704544 45646505.4 60542411.9 44939618.8 43383188.5 51588765.5 47611043.7 37403794.1 46882930.2 37123997.3 52485977.8 37149557.4 43599559.8 41819536.7 56703203 38192280.4 37491955.1 33960533.4 45791272.9 40737835.7 44692851.9 6199992 6623852.5 48582546.9 39183852.2 57457849.5 42444062.5 37081670.7 39319685.5 33351926.7 17901106.4 34010372.8 34609181.8 0 33905159.9 33974072.3 30535120.5 37818932.3 43715413.9 40674077.7 56355553 38827824.3 5763521.3 5873991 0 33282904.3 507.049_61.3 C03515;C04111;C05641;C06879;C13968;C14081;C14319 Luteolin 7-O-glucuronide;Luteolin 7-O-beta-D-glucuronide;3-(Phosphoacetylamido)-L-alanine;5-(3-Carboxy-3-oxopropenyl)-46-dihydroxypicolinate;5-(3-Carboxy-3-oxopropenyl)-46-dihydroxypyridine-2-carboxylate;Cefamandole;Cefamandole sodium;CBS 113A;SR 141716;Rimonabant M+2Na-H;2M+Na;2M+H;M+2Na-H;M+Na;2M+Na;M+2Na-H Multiple NA;NA;NA;InChIKey=OLVCFLKTBJRLHI-AXAPSJFSSA-N;NA;NA;InChIKey=JZCPYUJPEARBJL-UHFFFAOYSA-N 507.049 61.3 4;4;4;4;4;4;4 507.2668_42.9 0 7360552.8 6141790.1 5300319.6 3632218 2158056.8 3822105.9 5660030.8 2822207.6 2155611.1 4679242.9 4392024.7 3201226.1 4001508.5 4357435.7 3056414.9 2657954 3857673.6 1096141.1 5029254.2 1335661.6 1538020.3 3468081.8 4419386.5 7383174.8 7827562.8 6273933.8 3412721.8 1831763.6 4542285 4248970.4 5328732.1 3080350.2 1686892.9 7818960.3 1881029.1 4528658.5 7859889.5 5713333.6 4107188.7 2594967.4 3944096.4 3970984.9 5348458.8 1404862.5 3532277.2 3969461.3 4491843.3 6259337.3 6996528.9 10278952 5933853.2 5706968.9 5089011.1 4266367.5 8248911.8 2273851.8 2042175.5 2414787.8 4508411.1 4868494.1 4901699.7 10439425 4358050.4 4095602 4399562.1 4027790.2 3829947.9 4044379.9 2631475.1 5189007.4 4057834.8 2995054 2252030 4971879.9 5286383.9 3582508.7 2724206.8 3499845.4 3078794 2164980 2539891.9 3460040.5 3819774.6 2632681.4 4458546.4 3259222.3 2855717.9 5104677.5 2741995.6 8218679.1 1606264.1 10909274.2 878125.7 3967542.8 3511253.5 5627378.4 5813074.1 5715016.8 7940707.6 8606539 6499606.6 6281433.3 2725633.8 2650800 2523794.7 9030595 4932065.1 3017458.2 3737368.8 3326572.8 4097153.2 3900020.2 974805.9 2642508.8 1758131 3617673.4 2979959.6 3810547.7 2694884.4 3190325.8 3754532.7 2968704.8 6385252.6 2607701.4 5277681.8 3660541.9 3002919.3 2285039.6 3639262.5 5439999.2 2697478.6 7046748.8 5576031.8 5224926.5 2168646.7 5880157.2 0 2668457 3861349.4 7032060.6 1990623.6 4802572.9 4569649.7 6332010.6 5498732.1 6962293.4 7036323.8 9189356.7 7286604.4 4716944.3 5253335.1 3209911.9 1260578.2 5794052.3 3227422.7 3968485.4 5318296.5 5201336.5 5559408.2 2824002.1 5477122.7 5213632.1 3647787.7 1760486.5 3495961.4 3051803.8 6330853 2884113.4 3564363.6 3556724.7 738170.8 3429505.1 6000104.9 5759358.4 758266 6406349.6 6626650.4 2111631.7 7982677.3 4034460.5 3716903.5 5551093.3 1315525.9 3923088.4 7035159.2 4708781.8 1505690.9 1292305.7 3588148.9 5855835.2 5495689.5 4456216.8 3334302.5 4180949.9 6855794.1 8183140.6 7798965.5 9117740.7 9738714.4 6497444.6 5742867.7 2926225.8 2736073.6 3801501.5 3914200.1 3124845.6 3643218.1 4567805.5 2818252.9 5417756.3 4121878.5 2921697.6 5425424.8 7892380.6 1711250.2 3897496.5 1131645.5 4688766.1 3412752.5 2038978.6 4054753.8 6074622.9 6558812.7 4488591.2 4403496.8 1836796 7564414.4 6704291.3 1842687.6 0 2832310.2 3846429 7823261.3 0 2028515.3 2812188.9 6080144.2 2820667.2 3825871.3 5644027 4377615.7 2547323.9 6502545.1 6534543.1 8987072 3045391.4 507.2668_42.9 C02513;C08832;C09776;C12150;C17032;C19952 3-Dehydroecdysone;Podecdysone B;Didrovaltratum;Didrovaltrate;Stigmatellin Y;Nigakilactone H;HT-2 Toxin M+2Na-H;M+2Na-H;M+2ACN+H;M+Na;M+2ACN+H;M+2ACN+H Multiple NA;NA;NA;NA;NA;NA 507.2668 42.9 4;4;4;4;4;4 507.3652_33.1 3237856.3 4973897.9 4472981 5319181.3 1623841.5 4218608.4 3172419.6 2402235.4 3613945.3 6572632.9 13968535.9 7250012.1 1283872 0 4427182.4 3864141.9 1845367.2 2052263.2 4857409.4 5232207.5 0 8494504 7647613.6 9236449.8 3878565.9 6626393.2 4856151.5 2732350.3 1999867.9 3902765.3 1116011.4 2574966.7 5240348.6 4792937.3 3147624.2 17775607.9 4407077.7 2301046.6 2868267.1 7458076 2661836.4 6190710.6 6833461 0 9612833.5 4362739.6 4764957.7 5996787.8 5003463.4 4178597.2 6487754.2 7122496.8 6529652.8 6703196.5 2683220.7 3280329.8 1930658.7 2727867.3 1463632.5 3576066.3 2671233 7186136.8 2552104.5 0 3800816.1 12904788 9967754 3605634.5 2729430.1 1754759.2 5891811.9 1380208.8 3789823.4 1584278.4 8492329.1 6897975.2 2219608.1 5739132.3 3959210.2 2423849.5 3174771.8 8385377 2173075.8 2595225.7 6761063.4 10621227.6 5772123.6 3656806.4 3187129.6 2009450.2 4170766.5 12573171.8 1805459.7 2989382.7 3943009.5 1918815.3 6032460 6416240.2 6665148.2 7825369.4 6035914.9 5983549.3 5703877.5 9452930.4 1351151.5 2191840.4 1466027.5 815047.6 9948809.9 6527957.3 1789641.7 1648743.4 2545453.9 4259428.6 10103621.3 3945517.6 14264252.7 4281993.8 1901425.6 6795907.1 4989033.6 2975149.8 3378447.2 6533539.4 7463735.4 4701041.5 2166200 5727136.4 10766473.6 5730053.7 3223886.2 10655817 1959849.4 1617216.6 2599299.7 4123771.8 5066559.7 0 5296377.1 2331286 3106102.5 5641278.5 2168291.5 2139777.2 10508509.7 2979497.7 5950541 6275892.8 5560103.4 6569845.3 6243583.1 6251825 5591663.9 5433066.7 2079384.7 15034531.9 6653160.8 2989085.4 1848831.4 2484361.2 10836043.7 6862238.1 7109286.6 1156584.6 3855765.5 2354120.7 6191381.1 554599.5 10689909 3961382.8 3389778.1 2205552.4 9620002.7 6547911.6 6725997.8 4913263.9 6031898.5 1431947.9 1954049 5212612.2 6270106.5 3457136.2 0 2749532 2483536 0 7317889.3 2538112.6 6050561.3 865040.3 2773444.6 1534884.4 7518692.3 1626769.8 0 1902787.2 7147186.2 7200958.1 6539829.6 5530277.7 6102225.7 5637989.9 4184767.9 6752378.8 3434694.1 3327905.6 4287432.6 1470721.9 2917119.3 6268444.4 4663875.7 4892437.4 3438952.6 8982992 2207386.3 2028789.1 6751723.1 1464743.1 1055468 4104809.4 15854533.4 5678331.8 6121738.1 6115563.5 7221549.2 2792213.5 12636247.1 1340389.5 5137191.1 3513615.8 4787567.3 3044122.2 1405472.7 1873773.9 0 6387141.8 5621671.7 1264648.8 12855215.8 1737622.9 4168384.1 7153159.6 1255171.2 6958162.6 5321246.7 6403608.2 6709567.9 507.3652_33.1 - - - - - 507.3652 33.1 4 507.8697_68.8 0 0 0 172392.9 931810.9 0 38482.1 0 477176.8 185447.6 0 649892.3 429514.6 3463532.2 512968.4 334032.9 1386767.6 129894.3 53034.1 1547584.2 1326043.7 566266.7 1416183.9 1955180.1 6687415.4 0 2885.8 734943.1 1527989.5 5127788.5 939782.6 0 3532074.5 500615.6 708830.5 1136529.2 1602709.7 427818.7 10787970.7 921859.9 1268285 904399.6 636701.4 0 1148311.4 0 2621789.5 0 77585.3 887039.4 0 0 0 0 306592.1 816852.5 0 0 936127.1 219417.6 0 0 0 196771.7 1344084.7 3949959.4 1736866.5 41619.5 33846.5 2669376.3 8381.8 157837.2 1311332.9 98330.7 0 0 1082007.9 537064.5 14355.3 6571326.2 6594135.9 263703.1 96484.1 2909932.4 1981798.9 8771189.7 293618.4 64887.8 888463.8 1115.6 6745625.3 159274.3 1002752 92642.1 348372.6 578340.6 4610419.8 0 0 0 0 0 0 245785.7 0 0 1033654.5 294211.5 2844769 1911218.6 0 381757.1 3232548.3 1838061.4 1443275.4 316248.5 441693.1 0 188643.5 0 1302830.6 283441 50526.3 0 448074.4 729946.7 0 4952915.3 88883.4 260256.8 129351.9 4935676.9 0 4104598.7 853516.1 5795006.8 3812813 0 251041.3 44305.4 279310.1 24541 0 1230438.2 3120309.5 534474.1 2191390.8 0 0 0 0 0 400736.7 650563 356412.1 798675.4 1086680.2 566836.5 597847.9 1013968.4 2166336 600961 488971.2 920118.2 671243.9 669805.4 1400774.5 1990961.7 537690 723612.8 556407 1878182.7 598867.5 0 871165.2 0 3022535.4 470097.1 614646.7 0 1198845 657065.5 392702.3 524884.8 533143 14586786.6 560130.1 629300.1 1101896.2 447937.8 531488.6 3264748.1 1278761.7 0 1629389.9 657789.5 4659197.7 418534.3 0 1545282.5 0 0 0 2663976.1 1646246.5 6213604.3 0 0 1506622.5 1811592.6 7149921.7 1026055.5 6144655.8 0 0 0 1167430.2 0 0 1074908.1 0 0 564831.6 0 0 361794.1 5285097.1 0 1799188.2 0 0 68026 1270948.6 0 0 3958680.6 1302892.1 0 577023.2 0 0 0 11493.9 0 0 0 0 507.8697_68.8 - - - - - 507.8697 68.8 4 508.0533_61.1 1947568 0 0 0 2676588.2 2679941.4 2441304.7 2070550.2 2762835.3 2143598.5 4417323.5 2300123.7 2538121.5 2661557.3 2266984.5 2915367.6 2308258.1 2263258.6 2562893.8 2401354.9 2333739.2 2600714.9 3060669 5763678 2779868.3 0 0 2367384.7 2517407.5 7492865.5 2482298.6 2873388.6 2608748 2328510.9 2450434.7 3813666.6 2735734.1 2372839.7 2165087.5 2314488.8 2532911.3 2819340.6 2539797.4 2486094.5 2567631.4 2719696.8 2238252.9 2354413.1 0 0 0 0 0 0 1890514.7 3136631.6 2607804.8 2166524.8 4344469.7 3810570.6 2405651.3 0 2977215.4 2304134.9 3484040.3 3070371.3 3037817.5 2639856.4 4217854.8 2512170.6 0 1921891.7 1887631.2 2223940.5 0 0 2084819.5 3230401 2259649.8 2557567.2 4914199.4 2949373.9 2591881.7 2393049.2 3124448.5 2042934.8 1868859.3 4855848.9 1996123.6 1662354.2 3287875 3779617.3 775616.8 3960223.8 2581883 2216958.1 2179632 0 0 0 0 0 0 2269329.3 2437648.7 2482463.2 2391974.5 1624499.8 3817437.7 2848623 3107845.1 2727394.9 2429811.5 2772497.6 4824944.1 2259494.9 3338492.7 3955964.8 2173843.6 1969095.9 3043155.7 5986548.7 2421556.9 0 2638453.2 2067622.5 3261669.6 2702166.6 4342737.1 2381524.1 2329128.5 2697296.3 2252980.5 2688885.9 1991040.1 5346333.1 2459230.6 0 2827023.3 2858092.2 2639016.8 2065196.9 2208046.6 2310696 2001714.6 3219174.7 0 0 695830.9 0 0 0 3041238.1 2278233.5 4668491.4 3374612.4 3074514.1 2301924.7 141137.7 3166936.5 2777645.2 2466217.9 4057929.8 2482898.3 3212763.2 3154131.6 2432632.3 2308897.8 2523702.5 2864811.2 2863259.9 3395194.8 2705735.4 0 0 2772987.2 4698998.3 2804366.2 2070941.7 3239614 4457718.6 2154289.4 2178545.2 2270483.7 1834175.8 1826452.1 2573678.2 1351214.1 3267525.7 2464796.3 1569657.5 3271192.5 1039589.2 1298794.9 2510569.6 2392591 0 0 0 0 0 0 2017601.8 3253161.5 2561763.6 2600477.1 3013400.3 2603963.2 2454995.9 6052609.5 1953602.4 3609305.8 1877069.5 2475507.5 2466219.6 3793114.9 2385649.9 2423063.2 1800099.8 2133701.3 2188677 2732437.3 0 0 2844282.9 2803497.7 4549127.6 3613460.1 1963058 2336499.9 2122399.9 0 2313927.7 1962124.6 0 1966009 2217392.4 2493115.7 5283079.9 2631438.3 2001050.8 2990116.8 2604875.3 0 0 0 2159285.5 508.0533_61.1 C13378;C13853 alphabeta-Dihydroxyethyl-TPP;alphabeta-Dihydroxyethyl-ThDP;2-(12-Dihydroxyethyl)-TPP;L 735821 M+Na;M+2Na-H Multiple NA;NA 508.0533 61.1 4;4 508.1126_71.5 0 3315942.9 1109385.8 959919.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1405264 1559626.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1020049.1 4026509.6 3818153.6 2600104.1 2749405 0 0 0 0 0 0 0 8413727.1 0 0 0 0 0 0 0 0 4242704.9 0 0 0 1927128.6 2368289.1 0 0 0 0 1036928.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1184523.9 971099.7 3322125.7 4046113.8 1161656.5 1260307 0 0 0 0 0 0 0 0 0 0 0 1895608.1 0 0 927672.9 0 0 0 0 0 925544.9 0 0 0 0 0 0 0 2464857.4 0 0 0 526184.8 0 0 0 0 0 0 0 0 0 0 3039308.1 3466770.7 6768985.5 2835526.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2279862.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1638131.8 819220.1 3142053 5081446.3 1222992.6 1380322.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2372771.7 2032994.6 0 0 0 535303 0 0 0 0 0 0 0 0 0 0 1038157.4 0 0 0 0 276113.6 0 1917641.6 0 508.1126_71.5 - - - - - 508.1126 71.5 4 508.3389_41 14942626.1 19878897.5 16548224.6 5593391 12791325.8 15022446.2 12459651 17542252.8 13453213.3 10341166.3 12102106.2 12051134.6 12436706.5 14213385.2 13012572.1 14955463.7 13878502.2 15505126.9 18335660.6 14951128.7 7092299.1 12005292 14211037.8 11257088.9 16147605.7 7530665.9 13811737 9974680 9835076.8 15329029.3 12797192.6 22170910.3 11313372.9 6349625.2 19738807.6 11363281.3 10856133.2 14573958.5 21482452.8 17276037.7 14775933.4 14886090.8 16236757.4 17718925.7 10639336.6 15938888.9 14179206.5 24351672.9 14869486.9 23399913.2 22686445.7 17742988.1 8153413.7 8826680.4 14340918.9 13072878.8 16782302.6 18219605.8 11508739.4 10845792.6 25348418.8 16275494.6 13809733.3 15562793.3 25760457.9 9886229.4 18896095.6 8762204.8 10256223.5 10566645.1 15376785.4 16354250.7 9690581.8 11437688.5 0 4498350.4 13367907.6 9825799.7 13485223.8 12929365.3 14257540.9 11247917.2 17200111 13389541.3 16602977.2 18181906.7 14341256.2 16768509.2 10738868.7 12277791.8 22725107.5 15292285.8 15519099.1 11183966 17048350.4 16221551.6 15278267.9 13745016.2 11729669 17444585.5 21198819.7 6910788.1 13507741.6 13103159.4 13744090.1 11869407.8 11428378.1 14850675.3 15640313.8 12555190 15531433.3 21404516.5 16026581.7 13770503.7 0 14214745 0 10888833.3 15270982.7 14451303.1 17355227.3 10817641.4 17148155.8 0 11539019.6 19675867.9 14784865.6 14608874.5 11542752.1 12201534.9 9945447 12642300.7 11744270.6 25413216 10034457.4 14380312.2 13434873.9 0 16327961.2 17509412.1 12687527.9 17155510.8 16307491.4 13012703.1 18539511.5 19685564 18585205.6 17934665.4 19096479.3 0 13355764.9 10626302.8 9706503.6 11331671.5 7235174.4 9689282.1 15689807 16313813 13086055.5 20745118.3 19805517.1 16968580.6 14969950.7 10051216.6 14597370.5 11303164.8 10091432.4 11796707.4 20861920.7 16313196.8 11208786.9 8835303.8 17314196.9 17006265.6 17715220.3 0 14912763.8 19034718 13413499.1 16658631.1 16198807.6 9741608.4 10102849.9 11461962.5 11120027.4 13592215.1 22110578.2 10830510.6 14740908 12723632.3 17435346.8 11332906.1 8637478.7 16569608.7 24003646.4 17736089.2 21060383.7 20682336.2 21150457.4 20147980.5 10269179.5 0 11364224.5 12055829.2 16828341.5 15200321.9 12765162.7 13294805.6 13533459.6 0 10127059.8 10104862.2 17917210.8 17996100 12566460 10632603.4 15602995.9 10301247.9 12717665.5 17471931 17317938.5 12245552 11196088.7 11270914.2 9490750.4 19846149.8 0 11396509.9 9418084.2 11191239.1 9887171.1 11245484.8 12523408.9 10283598.5 29657473.7 10691042.8 13847602.6 22749847.1 15836358.8 12681765.9 18726732.1 21506836.5 16562507.3 14816598.1 18049175.6 20482897.5 17138307.1 508.3389_41 C20025 Gymnodimine;Gymnodimine A;GYM A M+H Unique NA 508.3389 41 3 508.3765_41.1 39263598.5 89428578.6 85472866.6 90697225.8 34432770.8 17937095.8 36871030.3 21303107.7 45742932 54133929.9 60415877.3 34402431.8 22277464.1 36490867.2 29008693.1 42123516.7 34342922.4 36816254.5 69315157 43971047.7 47586506.9 51821314.3 36009545.8 42997085.7 40087345.4 94320528.7 97646907.5 50824023.3 42596755.1 79538747.9 38152814.4 37126939.4 68349200.7 37660994.5 43345214.1 63216302.2 41273670.5 34524854.6 40290471.1 32921724.1 47343047.8 54301380.4 38304836.2 39376872.3 51273263.5 47084958.7 44458712.5 40914662.4 87171608.6 88783807.8 106555707 98314559.6 88852484.2 92331235.4 38072813.7 37100339.9 35693424.8 36264541.8 29904129.5 36855639.9 35819075.9 42164278.8 43767454.5 36865729.9 39664520.3 45581427.5 65668181.3 43272198 37721685.5 27268895.4 42537780.8 37298547.1 43487063.6 50707070.6 90569843.3 97250642.7 29508944.4 48736811.9 59359951.7 37497259.3 59626524.7 26945253.7 51402111.1 29151700.2 37146158.3 53556002.1 36874614.9 48809705.9 38648549.8 26800907.9 49177943.8 56112131.3 42996190.5 54854107.8 37375692 49712737.5 19835287.2 87505826.5 94015939.1 96636984.9 98782184.8 93830005.2 96103949.8 40467210 45640812.8 40719126.7 30634164.3 36741327.5 39519262.5 39511580.5 30748635.4 34887992.8 32930349 44880994.3 67368734.3 48280969.6 70749787.4 59631692.7 40167603 32748964.2 41879982.6 57310495 48933376 97872914.4 55826954.5 41290897.2 40261150.9 39204220.8 54106629.8 38834798.5 42491798.4 57737641.4 43403887.5 35846227.5 40448428.7 53927615 28472936.7 19463172.6 47311514.4 35864763.9 39219033.9 53665453.2 35841187.7 36458578.2 40493629 39997642.9 97884741.9 98343718.7 95125185.6 103260554.5 94444177.1 90388489.9 25875478.9 56598396.6 28644925.9 36628714 35982781.3 34066926.3 34470278.6 31408071.6 55365349.6 37540575 44560090.4 35260732.2 64951062.6 56562268.6 34758352.7 28692662.4 68860911.9 38443064.2 36201675.6 34340712.8 51403987.3 87336728.4 90760630.6 92727676.3 45760059.5 35192644.3 46730272.4 51340100.4 59316685.7 48235688.3 26995885.7 61507527 48319877 27096566.1 41025968.5 36293573.9 43984633.1 34382870.9 41940154.4 29153645.2 30219140.8 48808790.5 33858609.7 46305329.6 92369847.8 66840577.3 96986395.1 91497890.4 91084261.3 90154079 46054474.4 25650044.1 47572942.7 49852779.6 31230333.5 36102127.1 50602635.3 43531277.6 49912910.4 51898738.5 56800434.9 41404557.4 27491893.8 31947750.3 29920969.9 35029661.4 29958847.7 49867280.7 62916314.2 38069825.5 96265534.2 87163709.3 20798574.7 40090144.3 90244630.3 33768453.2 27175382.8 51944702.2 39504413.9 54038304 34098672.4 25035674.3 28760312.3 36526080.6 40553889.5 41936859.5 55767730 38177080.5 47316906.8 57779496.6 54300021.6 87527140.7 88823254 93543883.7 48910621.2 508.3765_41.1 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+ACN+H Unique InChIKey=KUTXFBIHPWIDJQ-LKUDQCMESA-N 508.3765 41.1 4 508.6086_53.6 0 10845502.8 0 6494537.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7711113.4 3249594.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3743764.6 4826000.1 6521223.7 6471758.6 2792676.2 3257768 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305891.5 0 0 0 6229940.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3563657.2 4478433 9704539.9 6696858.9 3082740.6 3537240 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6468660.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2384639.2 0 9019832.2 4415332.2 3546663.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6428470.4 4445333.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3918600.1 15373337.3 11790264.4 13601549.6 2764587.7 6787005.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12399812.5 6072310.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3263428.3 2589417.2 4064224.4 0 508.6086_53.6 - - - - - 508.6086 53.6 4 508.6222_56.7 5169409 26295358.5 24614817.2 23798617.3 10629747.7 14249033.3 12507386.2 10658434.4 12894418.5 13838149.7 11753772 10215466.8 9115451.8 11569453 11372987.2 10730114.3 12947001 14218025.1 12587942.1 11713657.9 12267193.2 12794038.3 13704831 11436995.9 14551001.6 27168961.1 27167131.6 21242790.7 13260578.2 15730433.3 11791219.3 15259389.2 14464428 10197063.5 14852579.4 10708977.8 11657370.4 12837682.3 11993583.8 10630976 7598292.8 14256086.8 12183413.6 10804571.9 8503893.9 10617360.9 9616029.6 11783207.5 27978066.4 24196994.7 25948830.4 33664026.9 27962194.8 27764738.2 11013302.9 12423767.1 11314330.2 11694474.9 11987607.9 11281704.9 13465567.2 11539771 13727395.2 10435356.5 12115216.1 11754682.5 13919502.6 11536807.2 11727590.9 11263118.9 11944611.3 15471008.4 10585263.9 10606987.1 25398859.5 27175352.4 10182173.5 10682951.5 10712846.8 11568617.7 11577477.8 10052871.6 14445237.5 10807116.3 10758964.8 11518842.6 11024743 10022508.4 12146135.3 18381615.8 12250054.2 11551717.2 18788330 11861121.9 11742226.4 9966924.6 13438441.4 20132227.4 20584350 23331185.8 27870164.9 24217883.1 26449495.6 12511650.6 11959044.3 9633942.9 11155263.5 11714370.8 13836777.1 11713242.6 11783028.7 10616981.1 11193410.1 12481270.4 12966525.2 11173743.5 11947670.8 11111824.4 12296830 12714929.1 11572246.4 12023327.1 12877907.3 23051289.8 11633082.1 11752997.4 26983228.8 11065803.3 10504094.9 10796337.7 11875264.3 12865856.7 12885720.8 12145112.6 12538024.8 11781079.9 10710484.4 0 11275117.2 10354273.1 11480216.9 10356054.5 11605669.1 10683153.1 12652729 11266981.3 26283342.9 29317431.7 28541002.1 30310812.7 38544573.3 18786652.9 15697062.6 11143855.6 13007743.9 13745458.7 13705587.2 10754008.7 14639942.5 12965661.6 13747529 13119503.8 13655056.2 12237941.2 14670904.7 16189569.8 13576603.4 11650754.7 12528246.6 11415548.6 10458992.6 11161282.2 12131819.2 27413669.1 19363015.6 10066912 10759100.4 9715118.9 10895144.4 12771299.3 12325988.2 10659321.1 10975096 11050860.8 12277121 11442337.7 10702158.1 12277400 10589658.8 12436313.5 11462393.1 9858903.8 10436395.9 12141592.3 12825827.2 12812373.3 27825941.4 0 20428458.6 28588427.3 23705553.8 22636341.8 10615451.5 14971215.1 10226464.6 9471344.7 13589281 11017750.9 11182195.8 9674619.1 11544402.2 12075942.3 20801223.8 11347853.6 11582817.6 10613356.2 10782913.3 9219868 11960097.9 10933425.6 11102409.7 13119018.1 24770843.3 23614606 10942331 11749712.3 12869212.4 11070840.7 9992029.1 11126108.9 10137866.8 20351528 10353202 11122580.2 0 10750192.2 10886743.7 10499962.9 12209355.2 13398091.6 11181968.4 14870776.1 9661210.3 20765450.2 24198384 29440311.3 10372420 508.6222_56.7 - - - - - 508.6222 56.7 4 508.7119_55.6 21899490 18345830.2 19044287 20055629.5 25889633.6 28469733.5 25732434.9 25615887.8 26953059.6 27132148.5 25530967.2 26519664.8 26167712 27821519.3 25474634.6 26754485.4 27608906.7 26400812.8 26413688.2 25698470 26719771.2 26900123.9 27257999.1 26527185.8 27149453.5 20373207.9 20907331.7 23370612.1 27393677.4 28443339.2 26696304.1 28682772 25667392.9 26702514.4 25647543.5 25554549.4 25407189.5 26755205.1 25310060.5 25396213.2 27826924.3 28740045.3 27191633.8 26832121.6 25317371.2 26116575.8 25544098.7 25394141.4 20209813 20049633.8 18870006.9 19131156.6 21009477.5 20770058.3 26081023.3 26497330.9 26503983.2 26338737.2 28721648.1 24922982.4 26258292.5 23026267.4 25383773.6 24366960.4 24848716.1 26373865.5 27750060.6 25620978.5 28362717.1 25546882.5 24684005.4 26434379.8 25416314.3 26305344.3 21032993.4 20710721.6 27506377.6 24825494.3 26188542.9 26289391.5 26143246.2 26256090.9 28016221.5 26884449.2 27686991.8 26535564.1 26994723.9 26988771.1 26204534.8 25157352.9 28365000.4 26850312.7 23079787.4 29984080 28001554.2 26601643.7 25492064.6 19179311.3 19897146.2 18875041.7 18615394 19574474 19850048.1 27108794.1 26127730.9 25516820.7 27249561.1 24977965.1 27083376.5 26499470.7 27512010.5 26037221.7 25909217.9 26532162.1 26610675.5 25789702.2 27135406.1 26157240.9 25669745 26734802.8 26006393.7 26132889.5 27429690.6 19819772.9 26657932.3 25322422.2 32230372.8 25916968.5 26051146 26724246.4 26487662.4 25575430 26991147.7 26828968.2 26261916.5 26045074.7 27108457.7 0 26711257.3 25508085.9 26559249.2 27130587.4 26724975.5 26541312.5 25948306.7 25043420.4 19575875.8 19789990.6 19614119.6 20154233.3 19991804.5 16704821.2 24484859.2 25839111.8 19073990 28015226.8 26007540.2 25103901.7 22583362.5 28021569.2 26962855.7 26061785.7 26730763.6 25508312.3 26756344.2 26759868.4 26989938.7 26344998.8 26529305.9 27699806.1 27269260.7 25829242.1 25853467.9 19631097.1 18922009.4 26337901.3 26102977 25844799.4 26121788.3 27487579.1 26211094.6 26703627.5 26227681.5 27411337.1 26450533.6 25987378.1 26380849.7 25876904.5 26230263 26688671.3 27830335.7 25724229.3 24413314 25405811.1 27970949.2 27839454.4 22413855.9 22818257.6 20708936.1 18402711.6 19844105.3 20429677.7 26434499 29276391.6 25706214 25604202.7 27062085 26257012.4 26336522.3 25274997 27188465.5 27409689.9 27703479.7 26423651.6 25405578.7 27375279.1 26084246.5 25480583.6 24754674.9 26055651.9 28023399.3 27450267.4 20748626.4 20447686.9 25668254.1 26541746.9 27434379.3 26175137.7 25341032.8 25739787.4 26715545.9 22253111.8 27295211.3 25961149.6 0 27439455 26180252.2 26733907.8 26870071.5 27487605.4 26338302.6 28521753.4 26177225.6 20337356.4 20412426 19175600.7 26525239.7 508.7119_55.6 - - - - - 508.7119 55.6 4 508.8199_58.1 1368623 0 2676624.7 2866767 3630618.2 5716078 6272325.6 4352659.8 6010743.2 3672763 7868174.9 6674601.2 4121539.2 5235703.5 6083944.3 4579958.8 3268329 4272536.1 5347987.2 5154900.9 2991853.7 6798971.6 5945825.2 4063021.3 5348905.4 2826588.2 1976447.3 6250241.8 5132419.9 4382042.4 5171834 3502222.4 5323278.2 5107510.9 5924310.5 6297708.3 5171574.8 5221509.5 6077094.3 4237196.8 2930469.4 4517289.2 4228130.3 4022033.2 3119248.3 5194894.5 2591363.1 2484088.4 2518124.7 2101705.2 0 0 1982160.7 3105731.1 4811785.2 5060842.4 5106928.5 4127605.6 5056297.1 4778330.8 4556209.7 5439652.3 7383576.4 5261886 6290958.5 5464127.3 4834489.3 6532986.7 3721110.9 4885787.6 4921549.6 5181989 3402797.5 3124344 2421558.1 2388767.4 4638734 4276955.2 3991114.7 6330938.6 4807371.3 6588698.5 4030992.4 6496323.3 4055601.5 6374670.4 4193587.1 3631271 3728328.9 5657978.9 6208436.4 3495479.1 2992834.2 5062630.5 3555114.6 6127943.9 3702837.7 1213758.4 926454.4 0 0 1708455.4 1939077.8 8621803.7 3282804.5 5467938.2 4488001.9 2959465.5 5216864.5 3243317 5901081.1 6366139.4 5179536.7 4498448.2 4238388.4 4239521.9 4213738.5 3861350.2 5038458.2 3902998.8 5609419 7302247.2 4136326.9 2549708.6 4862898.4 2884895.6 5029711.5 4748832.4 4333525.1 5291821.1 6387039.8 4399243.7 4127211.8 5952380.8 3134024.8 7105991.4 5377657.9 0 6433955.8 3347392.6 5031765.7 3106927.3 4483862.9 3710439.2 5179552.7 5301705.3 3120011.9 2592881.4 0 0 4143541.9 1460745.2 5979747.2 7544189.1 6309938.8 4236449.8 4077203.7 6078954.5 2930157.3 4034129.4 4640076.4 3802999 3968106.9 4720670.9 3764423.9 5086085 3564126.4 2146237.3 7395147.9 4950952.5 4225568.7 6182063.2 4958281.5 3212233.9 1129864.2 5550794.3 5443768.1 5485584.2 4057386.2 4369217.4 5709169.7 4711652.9 6071233.9 3168894.8 4727160.9 4562214.1 6557085 4791390.9 7503361.8 3702129.3 3697526.8 4151305.9 2900561.6 2508228 4717211.8 5693448.7 1968527.5 3512290 0 0 1715024.5 1895703.7 5375103.8 6189145.6 6701538.4 4415619.6 6572310.7 5996165.4 4759522.7 4199588.7 5804635.9 6987657.5 4356708 6181737 2991908.1 6349523.5 4525667.5 4395939.6 3868631.6 5180204.5 5512779.8 2770110.7 2469824.2 2753409 4603272.6 4850143.2 4644783.9 4823673.7 5332877.1 3323273.6 3379551.9 2163697.9 4941677.3 4244515.6 0 4091856.1 4568290.7 7125980.8 5013140.1 4170636.7 5470351.8 5478419 4096273.3 1408597.5 2079779.4 0 2239281.8 508.8199_58.1 C11988 Megalomicin C2 M+ACN+2H Unique NA 508.8199 58.1 4 508.8567_59.3 0 0 0 4232878.6 0 0 6749701.4 2906272.8 0 0 0 0 0 0 0 4020680 3746053.2 0 0 0 3690815.1 0 0 5167078.6 0 0 3182065.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4323103.3 0 0 0 0 0 0 0 0 0 0 0 4813358.7 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 2775433.5 3593502.9 0 0 0 0 3406701.4 0 0 0 1878959.1 4957363.1 3337428.9 0 0 2287315 0 0 0 0 0 0 0 3200416.1 0 0 0 0 0 0 7856719.2 4559343.3 0 4459587.9 0 0 3451409.2 4675618.4 0 0 2584107.7 0 3280161.3 0 0 0 0 3536976.8 3655443.7 0 0 1106903.4 0 0 4052258.4 0 0 0 0 0 0 4467160.6 0 0 0 0 4569482.9 0 0 0 3209213.5 0 0 0 4734002.8 3274546.3 5041176.4 3036685.8 4478006.7 2222127.3 0 3302669.2 6339987.4 5242669.3 4307882.8 0 4373136 1998781.5 2485534.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4654530.8 0 0 0 0 0 0 0 0 0 0 2830454.5 0 0 4286887.4 0 5328464.3 0 4828735.4 1558024.2 5329660.9 0 0 0 0 0 0 4682116.7 4809978.6 4331965.3 0 0 0 0 0 0 0 0 0 0 497880.5 3063909 3687427.3 0 4223595.4 0 0 0 0 3159953.1 0 0 3295679.7 508.8567_59.3 - - - - - 508.8567 59.3 4 508.8946_57.9 2077911.8 0 1716347.8 0 1670753.2 2568680.1 0 3227174.6 15530882.9 1908446.3 2259756.9 0 2982518 2140504.6 0 3179851.5 0 3199780.6 1234198.2 1424783 0 0 1917982.3 0 2161001.9 0 0 0 1606831.6 2153010.7 1959078 1892373.6 1717121.3 2859127.2 2367281.3 0 2289949.4 1817684.1 3383708.5 2395807.4 3438721.8 2324039.8 3228532.7 2189342.7 2383367.2 1971844.7 2037237.8 2042390.8 0 0 0 0 0 4775433.7 3590742.6 957263.6 2001320.6 2531028.8 952962.8 0 1468613.6 11537780 731742.6 2276824.6 1776379.6 1223224.3 2811228.9 1397489.5 3087211.5 1399859.8 4747788 3426239.6 0 1471471.9 0 43095.9 5297955.9 4002779.2 3430801.8 1590909.3 1577378.9 3500017.3 3993148.5 2160791 760700.2 1133147.7 3029360.7 664518.8 3034227.4 748748.6 1606361.7 970258.2 0 3965462 2966817.4 4489753.5 3184795 0 195202 3080875.1 0 2835496 0 3915960.3 3553872.1 0 1902080.5 723927.1 2522717.5 10948045.5 3695863.3 1300696.9 9972964.4 1299659.6 1413141.3 2899256 2647986.6 1864654.3 957967.1 4155687.2 980594.7 3622184.6 1631447.2 0 1688141.6 5514677.2 4098855.3 1259037.2 520523.2 0 2076910.6 5896181.4 2755067.4 1841251.1 3807112.1 5251860.2 1534706.9 0 0 2274478.2 2677387.8 1131805.4 914256.3 600803.5 3129461.5 0 824286.3 0 245048.1 0 1412971.9 0 0 0 3521397.2 0 6058977.8 0 912157.7 7403758.6 2547299.7 1342513.1 4714020.6 886731.4 4663346.7 2536505.8 6483093.1 4404097.6 0 0 3442926.1 2625316.8 1712521.2 0 0 1489641.3 4320047.5 783105.7 4724946.4 834083.3 5497477.9 2679493.6 1233029.4 2716793.2 1830770.7 2229776.2 4254116.3 1607541 1782128.8 3213595.4 3239430.9 972279 0 159058.1 5190015.5 2284624.6 0 0 690646.4 0 1255527.7 730998.5 1633604.8 2129190.8 1440313.6 1481887.7 1641795 2238860.1 806702.7 2038416.8 2438216.3 1928100.3 1552205.6 3556561.9 3329280 1871085.9 1566336.2 0 1298230.7 2377825.7 1560521.2 2737484.3 0 0 3552671.5 14562928.8 1836301.6 1969912 3207852 1693301.4 3488272.5 1221516.9 3958372 1812166.7 0 1437355 1721029.3 3754929.4 1274818.6 5513929.9 1524534.7 1393136.6 5047178.1 0 0 0 2241066.1 508.8946_57.9 - - - - - 508.8946 57.9 4 508.9799_58.6 0 0 0 0 950915.7 0 0 3238198.3 0 1495558.4 1128617.4 0 2406269.8 1725191.5 3793673.8 914157.7 3364986.9 2387707.2 1087793.5 977683 0 0 0 1340121.4 0 0 0 453727.9 1693562.5 0 1365074.1 0 590426.5 1509576.2 895281.3 0 1275714.6 0 1981556.8 2208221.2 0 0 1219350.4 0 791070.4 0 0 0 0 0 0 0 0 0 0 1299077.6 1348838.8 0 0 0 0 2262745.7 0 0 2463967 0 83260 0 0 0 0 0 0 0 0 0 416932.7 0 1759461.5 1423420.8 1387445.4 0 0 0 1538149.7 0 0 2931428.6 1036727.8 1921159.1 0 1263855.1 0 0 0 1372575.6 0 0 0 0 0 0 0 1318199.3 0 3336808.9 1406738.9 0 0 1280428.8 2312396.2 1382387.6 0 0 0 0 0 2435497.6 1451375 0 0 558128.3 2120760.9 0 0 0 0 1854680.9 1858411 2251719.9 0 0 828157.5 1278807.1 0 0 0 0 0 0 0 0 0 0 930472.9 1885186.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1165445.2 0 1433230.9 1603778.9 286219.7 0 0 0 1200402.1 0 675545.6 2306116.3 0 1815674.4 0 2882651 2466892.5 0 1305970.5 0 2704616.3 0 0 1218253.6 2788472.8 2630495.5 826219.9 705133.2 0 0 0 0 0 0 1273710.1 1419975.6 1255412.6 3551025.4 0 1015573.3 1865738.5 277265.7 0 1211300.5 0 1359163.1 0 1011664.7 1408266.1 4326648.7 0 0 1540170.9 0 0 0 2137511.8 0 1711782.7 1268906.1 2673988.1 1697715.2 2323302 0 0 0 0 0 509438.5 1731166.7 1566519.7 0 0 0 0 0 0 0 0 508.9799_58.6 - - - - - 508.9799 58.6 4 509.0319_67.8 0 1746018.3 0 1686444.1 0 0 0 0 0 0 0 3025530 0 0 0 0 0 0 287425 0 0 0 0 0 0 0 0 0 0 1011345.5 0 0 0 0 0 0 245170.2 0 0 0 0 0 1736309.7 0 0 0 0 0 0 0 0 2610340.2 0 0 0 941042.5 548193.5 1521774.8 0 0 0 0 0 0 0 0 0 0 0 0 928507.6 0 0 745097.9 963317.4 2403267.8 0 0 0 0 0 0 0 0 661422.2 0 0 0 771993.6 0 0 0 4403031.3 0 709119.7 0 0 886086.2 2175762.4 612738.6 360570.3 1809201.6 2697963.3 806692.8 0 0 825209.8 1914952.8 0 1177840.5 0 0 0 0 0 0 0 0 0 0 0 0 0 598362 609668.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2416818.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1805965.5 0 827535.6 559677.8 278149.7 0 443312 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 663680.4 0 0 0 0 1057332.4 423109.6 802359.2 1288299.5 0 0 0 1443072.7 0 1401077.6 0 0 0 0 0 0 0 0 1132568.6 0 0 0 0 0 794356.6 1811963.2 1535193.8 0 2049738.7 976063.7 2017782.5 0 834770.9 0 4872344.7 288351.8 0 0 0 0 0 0 0 0 0 416530.4 622505.8 502750.3 773926.1 509.0319_67.8 C00131;C19240 dATP;2-Deoxyadenosine 5-triphosphate;Deoxyadenosine 5-triphosphate;Deoxyadenosine triphosphate;Nifurthiazole;2-(2-Formylhydrazino)-4-(5-nitro-2-furyl)thiazole M+NH4;2M+H Multiple InChIKey=SUYVUBYJARFZHO-RRKCRQDMSA-N;NA 509.0319 67.8 4;4 509.0465_61.4 3756372.3 0 0 0 5652986.9 9933218.1 8926421.5 7607055.3 6792158.3 4244897.5 9194904.3 5163800.7 7037386.7 7205315.8 8552182.3 7778941.4 8185947.9 6834550.2 4924501.7 4364218.2 6400661 8569171.9 8179734.6 8998547 7500166.5 1749727.8 210147.6 5624627.7 7651541 10473043.2 6132556.3 9448925.1 5322584.3 6623005.3 8406291.6 5449883 4814226.5 5970482.5 6535313.3 5017580.1 7019431.2 7797924.6 7520390.6 7909020.2 5023284.2 9942788.5 5521776.4 4314344.2 0 0 0 0 2618054.7 3981336.6 6426089.1 7916308.3 5283645.1 5958474.3 15028304.2 7935504.3 8249456.7 10988342.6 8135762.3 6219272.3 9901732.5 8720569.8 7007650.4 7155866.8 8213253.4 6849908.3 6915884.6 5257159.1 6849656.8 6968755.7 0 0 7207001.5 9547913.5 5861719.7 5601111.2 5936645.4 8578682.5 6976397.5 7320352.1 6611617 5957197.3 6089685.3 5615694.3 4831002.2 5209864.7 8916824.3 5065584.7 4244774.2 9590496.5 6196497 5287986.3 5676787.7 0 2582205 0 0 0 0 7217014.5 7394738.6 4803847.3 6493072 4924879.1 11757166 8720185.2 8715774.2 7554377.5 6896090.2 6817538.3 10759873.6 5872895.4 8009890.9 6601327.9 6899123.6 7968255.7 8224649.2 6636991.1 7354905.2 0 6462335.2 4451549.1 9186070.8 5245961.1 7377598 6173399.5 6955800.8 4786790.2 6279418 5917431.4 5142785.6 7981414.9 7200179.7 0 7809708.9 6905596.4 6292564.9 5080118.1 7823115 7069685.9 5027518.1 9814987.4 4446994.8 2865776.7 0 0 5891537.1 0 9223953.1 6565665.9 17014639.3 6269727.5 7697504.9 6689559.8 4776634.8 7282168.2 6837044.9 6685755.4 6775138.6 6100080.5 8609435.3 7856793.5 6216949.3 5586599.6 6594179.3 8331975.1 5013748.8 6551476.1 5230859.3 2682353.7 0 7867045.7 6294611.8 6332119.7 4725511.2 6549779.2 8743043.1 5105110.2 8387517.8 5125011.7 5474550.7 8298899.9 6443636.9 7342876.3 6434001.7 6391501 5527275.8 7055165.8 4541984.6 5078785.6 5972735.2 8104678.6 2077520.1 0 0 0 0 802831.8 6236796.1 15454751.2 7377452.8 6693861 10237860.1 8444597.3 7123775.8 5701717.2 6006153.8 7775752.5 7064849.2 5941898.3 6222269 9530004.5 4843280.1 7486467.5 5971650.8 7098157.9 5985122.4 7936256.7 0 0 5617836.1 7516034.3 8290117.1 6256539.5 4849470.7 4860443.4 5556709.2 5284886.9 5474224.8 6456194.6 0 5284810.2 5885177.8 7004656.8 6235693.8 7251789.6 7819534.9 7855688.5 5209827 0 0 0 4383807.9 509.0465_61.4 C03175;C06775 Shikimate 3-phosphate;Shikimate 5-phosphate;11-O-Demethylpradinone I 2M+H;M+2Na-H Multiple NA;NA 509.0465 61.4 4;4 509.3435_41.8 3899259.3 3466299.7 3035593.2 2325371.8 3200362.1 2379569.5 2930423.8 3454286 3239927 1977287.1 3255339 2539183.4 2129759.6 3375579.9 3205448.7 2536496.8 3845377 3502004.4 2905526.9 2234743.9 0 2212810.4 2004818.2 2072976.9 2436069.6 3163232.7 0 2593648.2 0 0 3981308.4 4600618.2 0 1744981.9 3310959.8 10939354.8 2505292.3 2332249.6 4356521.4 3532526 2820447.6 3335670.3 3000848.6 3277376.6 1611973.4 2963969.1 2870122.2 4163044.2 4011682.5 2811639 4099439.2 0 0 3472817.6 2994646.4 2546530 5837193.5 4106016.4 2792511.4 2360994.8 5920520 3623749 1458425.1 3520742.6 5723924.9 3027028.3 4862615.7 2067744.6 2942700 1591168.5 2550059.7 4584086.9 1166901.5 808994.4 4007555.8 0 4403706.6 0 2436836.4 1664539.1 2442529.5 1863073.4 4244661.5 4880278 2470296.4 5274448.9 2025601.8 3427231.9 2563947.9 3535696.6 3293148.6 2809013.6 2848264.7 710446.4 2239223.8 3589415 3537744.9 3327548.1 3187892.1 3452536.9 3110607.4 3109686.1 3729223.6 0 3649205.3 2627600.7 2822001.3 3534922.5 2768721.7 2776969.3 4086728.7 4002995.7 4535324.1 1704498.9 2225287.5 3277379.6 3013340.4 2864716.3 3373069.4 3014986.5 4433374.3 2929966.4 2709476.3 3938050.1 2711955.6 5315976.7 1595101.5 2694841.2 1248665.1 2371753.4 1529622.3 2034576.7 8869246.7 4736842.4 1450389.4 1807460.4 3283698.6 2202714.9 3008933.4 3568616.6 3515836.5 2826728.4 3449713.3 7250750.5 2362576.5 4054247.9 3280524.3 0 0 5550289.1 3093456.7 2597055.7 2839045.6 963383.3 0 2496518.1 3663308.7 5072481 4648666 6345893.5 4409184.9 3066488.7 2267175.2 3596193.2 1947054.8 2381224.2 1585077.4 2758444.5 2581412.6 3447346.3 3004065.4 1907583.8 3712031.8 0 0 1822309.1 3611898.4 4554911.8 2287973.4 6633889.5 3748252.4 0 1940388.2 3039103.2 1665662.7 0 4542911 1957695.1 2418518.7 2735934.6 3289350.9 1643989.2 1689072.2 3637877.2 4326478 5741691.5 3677727.7 0 0 0 0 0 2331180.2 0 2387788.4 3260715.5 4390982 0 2017016.9 0 0 0 3159145.8 4704817.4 3148477.3 0 2604232.6 0 1801526.9 2451883.1 5982615.9 2662673.8 0 0 0 4798900.1 0 3037060.3 1639052.1 0 1332774.9 0 2536636.9 1885804.3 0 1597080.4 3380685.2 5460812.8 0 0 4507372.5 6343890.5 4594071.2 0 0 0 0 509.3435_41.8 C19902 Contignasterol M+H Unique NA 509.3435 41.8 3 509.3757_42 0 0 0 0 0 0 0 0 0 2275266.6 0 0 0 0 0 0 0 0 0 0 1554852.7 0 0 0 0 0 0 4274529.3 3252053.5 7027318.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2370296.1 0 0 0 0 0 0 3121592.7 3537202.4 0 0 0 0 0 0 1245129.1 1787287.4 2060309.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2523309.7 0 0 0 0 0 0 0 0 0 5306228.8 3114353.7 3051547.1 5904557.1 0 0 0 11475560.2 0 8801466.9 9024002.5 7769181.8 0 0 0 2860219.7 2524150.3 3130851.5 3555010.1 8284962.7 2554508.3 0 2299505.8 0 4385543.6 4556065.5 23425866.1 0 0 0 0 0 3586775.4 0 0 0 2706861.9 3154321.6 0 2259006 0 0 0 0 2844598.6 0 0 0 0 0 0 0 0 0 0 0 0 4584762.1 3548767.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3422265.6 0 0 0 0 0 0 0 0 0 5985879 4872713.4 0 0 0 0 0 0 1010262.4 0 0 0 1915087.9 0 0 0 0 0 0 0 0 0 0 0 4629022.9 0 5335014.9 5571482.7 5850093.3 0 2093007 0 0 0 0 0 3180213.9 1111708.4 1265267.5 0 0 0 982101.1 0 836106.8 0 0 7536975 0 0 5949752.4 1887086.5 1347198.5 15395075.6 0 0 692961.1 0 188233.1 0 0 0 244994.5 0 0 0 0 0 0 0 6595206.8 0 7160077.6 6010221.7 509.3757_42 - - - - - 509.3757 42 4 509.3802_39.5 9597227.2 21536892 21839352.9 23442976.1 7227675.1 16362890.7 14656542.9 13935641.1 24134911.9 24940003 23549191.6 22558371.4 3838946.7 7842495.6 15758612.1 8066414.1 8494309.7 6735164 25788402.4 11490494.4 11682388.6 27133006.3 14102680.8 9197860.5 7401835.5 23706156.8 23221804.7 11275543.1 31007526.3 26538367.4 8798198.3 14884530.8 30630788.7 8164096.8 9312424.1 29569021.6 16066091.2 5119154 19241622.5 5609768.4 13233578.7 24066843 8891776.2 9270582.7 11830346 18445411.7 12865085.3 17870745.4 22993553.6 22690871 26649069.5 24721822.7 23038389.2 24602924 14716154.7 14707633.7 6587690.3 6429841.2 13635949.8 9695248.7 6774191.8 10693596.4 13670794.8 4361810.8 7397566 25908769.9 32431437.9 15657622.5 18611828.3 4135004.7 10482437.6 6239462.3 22868717.4 13037962.2 25214353.4 25311532.9 4725759.9 27080045.7 16889633.1 14185967.9 15360132.1 20020069.3 12110438.1 12938945.2 23980236.9 21835779.3 27671013 12563236.9 12997361 4615371.5 11570105.9 20596868.9 8914840.8 12634878.4 6919012.6 24182834.5 20699559.9 23340138.4 25024507.5 24317997.2 26425942.6 25060397 24859974.7 21067072.9 18868827.2 15365687.6 5420280.4 9021815.2 5981569.9 11971172.1 8093707.4 8670078.2 4545540.5 10864743.6 23665338.6 11782179.1 37505994.6 13814116.8 9335054.9 22552591.4 16445131.2 23161319.5 17578043.1 28319532.8 18261823.9 14220820.2 19267392.4 9085829.6 21234164.1 10960020.4 11367716.3 34830589.5 13068385.8 4335871.9 10346025 12567616.2 7111239.4 10249553.7 20165955.8 14364379.9 11958899.9 17018764 11994266.3 7867810.3 13856200.3 16100979 26623552.1 24145924.3 23916751.7 30758545.3 27303045.2 24986194.6 13743350.2 16026857.6 14970989.9 7494060.8 9850207.3 12521904.2 14889849.5 11363390.8 15665960.3 13276174.6 13460990.3 11154911 18427853 22952813.2 15429513.3 5467362.9 34109098.9 11787704.3 10734147.6 6718861.2 18023568.4 25262877.7 25365275.6 26842383.4 22155179.8 6517193.9 11967210.5 16840408.6 28660450.5 10765627 4793648.9 18582587.4 11124498.6 6219005.5 10060187.4 7452894.3 11115340.3 10423062.5 14956183.8 6862053.4 13601795.5 7008197.8 18196452 16224812.2 26551036.8 28004101.6 29788714 24346668.1 24782001.8 23875802.2 14806240.4 16995282.3 14043996.6 19868189.3 17805295 11597607.2 24448351.9 11182880.5 21941131.7 18081675.4 29707813.5 11807766.7 12735651.5 7316207.8 29450535.7 5695223.2 3095036 17789253 19760464.2 7106072.6 24977351.7 22972550.8 13048642.6 10040386.4 23621019.7 12331722.7 3208698.2 16843912.3 7332300.1 13600205.7 3237653 2624389.9 28791928.9 5086391.3 19642433.5 13250584.9 19613599.8 15437818.6 14517629.9 25065931.7 15864502.2 22530497.7 24497959.3 25313504.3 9562394.1 509.3802_39.5 C17603;C17606;C17608;C17610;C18538 Kikkanol A;Kikkanol D;Kikkanol F;Chrysanthetriol;Prohydrojasmon 2M+H;2M+H;2M+H;2M+H;2M+H Multiple NA;NA;NA;NA;NA 509.3802 39.5 4;4;4;4;4 509.8011_54.7 2760319 7540955.1 2607248.5 0 1640516.9 2044792.8 490571.1 1584989.5 1842812 1592359.7 1046898.8 1393289.7 1582744.1 1811655.7 1382304.4 2422155.1 1736848.8 1930298.8 1613982 1245523.8 1457291.3 1949919 498321.4 1549181.8 0 1113243.5 0 536903.8 1944532.7 1918810 1611748.6 1963758.5 1249552.1 1041309.4 1943951 3142893 1114820.9 3845138.6 615926 1158578 1504399.5 1824902.9 982368.6 1388016.6 1379637 1751672.8 965003.6 1187030.2 0 0 0 270729 0 0 1316395.8 3394850.8 4418522.1 1768791.3 1915626.4 2567927.5 2340392 3004065.9 706214.5 1147242.3 2778332.4 2105004.1 1111823.1 1724004 2208292.2 1153918 3187254.6 1044466 1677567.4 913570.9 499747.7 0 1919434.2 1130694.3 757690.4 1718222.7 806524.3 1736051.5 2633635.5 724493.9 1315253.1 1837199 1708919.6 1718350 5495639.6 237332.9 1983360.7 0 692540.3 262471.6 2594971.9 635505.4 0 254071.9 857753.7 1647291.9 529500.6 124792.4 0 610239 1326693.8 353414.1 2833486.7 1473702.9 1075130.4 2273078.5 2938601.4 2800996.6 2028587.7 1031189.7 2321511 489254.9 0 2447214 1110297.4 667809.3 1998555 1542537.9 2080219.3 0 2678343.3 1633364.5 3943446.7 1211205.6 1281573.9 1939836.6 2235211.9 1035038 1494528.4 2420107 1225145.6 96560 1834537.5 0 4154948.9 1302993 1479873.7 1758281 1864922.9 1874074.5 1445315.8 3179321.6 2572077.4 0 1004523.1 0 0 0 1880507.5 3411825.5 0 0 0 952361.5 707870.3 2014106.5 1216274.3 1493846.7 1974312.1 744177.4 2620286.5 1615061 2049200.8 318226.3 2121597.4 0 0 1482560.6 1772195.9 4356370 0 342456.6 1052699 1387869.1 2378503.2 3798036.7 1595318.1 1247290.2 1409613.6 1625611.6 2597294.1 1809219 1720674.3 354728.9 2738959.8 2278242.8 0 1421478.2 2231771.7 2742860 1718550.1 1251160.4 0 0 0 0 155216.9 0 1962118.2 961611.6 2738191.8 1547161.4 1268174.8 1905678.9 3054656.4 0 0 3243340.9 1149872 2041896.8 1703950.3 1459614.3 4165436.5 816719.6 3784182.8 2237960.5 822415.8 2493327.4 0 1378014.8 1162923.6 2602212.5 2260572.3 1995421.1 462642.8 2244644 1527038.2 749317.3 428790.3 1342500.4 0 341616.5 0 2454208.7 1453696.3 1677502.6 1684107.5 1442309.1 0 0 0 122351.2 739470.4 509.8011_54.7 - - - - - 509.8011 54.7 4 510.0693_61.2 6862562.8 0 0 0 5909278.5 4518332.7 2331899.8 1915361.3 3638903.8 3592891.4 1966812.8 2071827.7 4354532.7 3355159.5 2041538 2815679.8 3705137.3 4681655 3606892.2 3326725.3 3809792 2698930.1 2553899.5 2797231.2 5110670 0 0 0 4805943.3 6090021.3 3329693.2 4407389.1 4159127.4 2442031.9 3968763.6 2155449.7 4351709.5 3444536 1868909.2 4102436.3 7991824.4 3873848.3 5741804.8 5508552.7 4372490.4 4518894.5 6121467.2 7257243.5 0 0 0 0 0 2481231.5 4003956.1 6298625 3345353.8 4014385.5 5054395.8 2642069.5 4707765.1 2544443.8 4060121.3 2103126.7 2492064.4 5787555.4 6488619.1 3010578.3 7386039.2 5411841.6 5075310.4 4139428 4334151.2 7118307.6 0 0 4110588 3466863.7 4479060.3 4450432.5 4395262.1 2847865.1 7392440.5 2966291.2 3760384.4 2644780.5 3903151.9 3519600.1 4017126.5 2979369.1 3604761.5 3756244 1616791.2 6353965.6 6054239.4 1878287.3 3429610.9 0 0 0 0 0 0 0 4565787.4 2312157.6 4504441.9 4371282.5 7850732.6 5629137.4 4128815.2 3012854.1 3742487.8 3854476.9 6595834.9 3635564.8 4530958.1 2080958.4 0 4400568.5 3410631 4364687.2 4508490.3 0 4979651.9 4413505.3 6548994.9 3298398.5 2087661.6 3096774.8 1971844.1 4590373.6 4911926.3 4135071 4483492.2 2483671.1 2193728 8206689.2 2452396.8 6215163.6 4206407.2 4055033.3 3245853.7 3222072.5 4425369.1 3798305 2214871.6 1129422.9 0 0 7064331.1 0 1609050.2 1901764.3 6673077.8 3350725.5 6231007.4 1469471.8 3793099.5 6371914 5060700.6 5645310.7 3980971.1 4407380 6060523 5038586.4 5458506.1 3908954.1 1907625 2729496.4 3546105.4 4090146.6 2721838 0 0 4771794.3 6249998.2 3344955.2 3615081 4724335.6 4368851.8 3128203.2 2798172.2 4359106.7 2372211.3 3869907.3 1128352.2 3356648.5 2032191 5170581.1 3685280.7 2874351.6 4454456.6 3282864.1 3632860.5 2698801.4 0 0 0 0 0 0 3951301.4 1579722.7 1964478.1 4675227.4 4409190.4 2355222.2 1689138 6449537 4539648.5 4752015.6 4056225.6 3366393.1 6373949.3 5295052.5 3241765.3 4095374.4 5120796.7 4122946.8 4907036 4645404.4 0 0 4918677.3 2920649.5 5662031.5 2642697.9 2616500.3 5155241.5 3680512.3 2380696.6 2845728.6 3501334.8 0 4743537.6 3036358 1108597.9 4834584.1 6195602.2 2187467.1 5126882.4 2728273.4 0 0 0 5223308.9 510.0693_61.2 C04486;C05381;C08108;C18569 5-(4-Hydroxybut-1-ynyl)-22-bithiophene;3-Butyn-1-ol 4-(5-(2-thienyl)-2-thienyl)-;3-Carboxy-1-hydroxypropyl-ThPP;Succinate semialdehyde-thiamin diphosphate;Cefuroxime sodium;Indoxacarb 2M+ACN+H;M+H-H2O;M+ACN+Na;M+H-H2O Multiple InChIKey=ASKPCVROMAYWEF-UHFFFAOYSA-N;InChIKey=ZWUKRGPVMMTMAF-UHFFFAOYSA-O;NA;NA 510.0693 61.2 4;4;4;4 510.3538_40.4 77631192.3 139575572.9 108351590.6 117582594.4 59961479.3 83885786.5 74540218.3 64693776.3 90383254 74989100.8 84339966 78387785.7 56681879.6 86999593.5 69625535.1 90616860.5 71573614.8 64689858.8 92965870.5 83937575.8 65494093 75761092.4 86288909.4 59891096 91086651.4 117106294.2 127145874.6 77881663.8 75485538.8 101785697.6 73884577.6 84734784 70698502.4 68422791.1 106147704.9 78709091.1 65810971.1 79734697.1 111402700.4 78827288.6 96873242 108745673.2 84668007.8 93081249 68164260 78955326 89894240.1 120657773.1 106841799 117608094.4 138630605.8 134305116 113017683.9 109618060.5 72397909.2 73323424.8 82206966.4 80199766.4 73300539.2 53936514 106811609.3 84537290.7 72325305.4 72182594.7 115397609.8 70775169.3 116106266.2 47964900.5 70620953.4 82036123.4 82538798.7 92601954.1 72110195.3 58931760.9 112374310.8 112112367.2 90916135.7 74890780.6 60481422 69700651.3 87021338.2 70196583.9 115671066.6 75935976.8 91880942.1 103249222.2 87865778.3 119510219.9 58561965 83191358.2 107248920.5 89965357.6 79189487.8 65938770 79516377.9 69352797 86486932.1 106684657.4 102964006.5 126605927 123219314 109548568 115670379.1 87545006.8 66010326.1 61526903.9 78802963.8 78800343.9 81851195.8 75417739.6 83610534.3 84326006.7 70535357.6 92727087.3 74513299.7 99006506.2 99937851.4 59015225.1 97871633.6 103085553.7 101511057.7 61976147.9 100729342.7 114398990.5 80454063.3 78864345.7 105242998 86178363.2 59782460.5 74405023.8 76082444 78525522.5 96503239.6 94737876.8 65163260.6 79679468.3 77973540.1 35585249.5 99690603.4 80344841.2 73182549 89732455.1 92287197.7 88220551.7 89358525.6 124335881.2 126580429.1 122658002.8 138468398.1 149123920.5 132070785 113597018.3 66573406.3 78675883.8 63128481.7 76061474.3 87433852.3 76969029.2 66706642.8 102571272.1 97844818.9 96919521 65874163.8 62125912.9 88777142.1 89615770.1 66379217.7 66669090.3 70987990.9 94116146.7 64312722.1 64700712.4 89694665.6 112470569.6 110319785.4 89366519.6 64952602.7 100363062.1 102129396.9 87023348.4 68698098.5 77288947.4 63034313.1 79083266.3 83160461.6 70853579.5 128113420 69596103.1 99025541.8 76708232.2 95842664.5 72259854.1 77145714.7 85040909.1 118974601.9 91595996 114685152.9 82229524.9 128607237.3 127958805.7 115268284.3 115390851.6 72494049.2 57319501.2 93474830.1 97986762.9 80332306 85934958.2 81177809.2 67094902.3 60282321.4 64108545.1 88252771.4 87979980.1 74500900.4 73068203.7 85955802.3 68953070.3 72855034.2 97904072.9 103754272.5 71347091.7 119480163.2 112108871.5 36865550.6 88755424.9 123623231 70172772.2 57831225.9 84421692.6 74766009.7 82984704.3 78692054.6 59586433.5 72611954.6 77881728.6 82521380.4 96508981.4 78253915 97830763.4 101084911.4 101348324.2 96828990.3 111871571.6 115325692.9 132533227.1 88161788.9 510.3538_40.4 - - - - - 510.3538 40.4 4 510.3922_40.3 0 0 15371067.2 13458489.8 0 0 11323184.8 7452750.5 0 8403776.6 0 17978819.5 0 0 0 0 18981721.4 0 15806397.6 8111634.7 0 0 0 13350178.9 0 15267394.5 0 25127505.4 0 23821754.7 0 0 21337921.4 0 10980063.3 0 0 0 0 0 0 0 0 0 9096917.2 11882393 0 22896859 17501962 0 30459607.1 27933926.9 0 19065213.6 0 0 13423159.3 0 0 14904816.4 15251900.8 0 16235331.5 0 0 0 0 0 0 0 0 0 0 6618187.8 23393208.8 18672062 0 10128691.3 13369103.1 13252887.4 20055845.4 6601811.5 21938005.8 5132351 0 0 9814603.8 0 21528318.2 0 0 0 0 7466111.6 0 10954860.2 0 17051371.8 0 21417164.8 25036330.7 16044205.1 0 0 0 0 0 6256299.3 0 0 0 0 4200324 0 0 0 25483329.5 20713948.4 0 0 0 0 0 18795261.8 0 0 0 11873570.3 20578863.5 0 0 25229153.3 0 0 16713631.4 13644031.7 0 0 9249673.8 0 10252577.3 11750960.5 15661156.7 19761258.1 0 0 18663017.1 20697909.1 0 0 0 0 0 0 0 0 0 0 14152570.5 0 12683128.7 0 0 0 0 22646343.7 0 0 21063565.9 0 10747652.3 14223070.3 0 14349027.1 0 0 0 0 0 0 0 0 0 17681503.5 0 0 0 0 0 0 0 0 0 0 0 19164545 18898204.1 15863994.1 0 18892082.6 0 13770408.1 0 0 21302244.3 0 0 0 19354630.9 0 20793228.3 13102666 14849002.7 0 0 7944629.4 0 0 0 0 0 0 0 10408698.4 0 0 26878534.9 0 0 0 0 0 0 0 0 0 0 0 25346439.3 0 17812219.9 0 22824775 12214546.4 11574697.7 0 12433967.2 510.3922_40.3 C02785;C02793;C16950 3-Hydroxy-vitamin K;3-Hydroxy-2-methyl-3-phytyl-23-dihydronaphthoquinone;3-Hydroxy-2-methyl-3-phytyl-23-dihydro-14-naphthoquinone;2-Hydroxy-vitamin K;2-Hydroxy-2-methyl-3-phytyl-23-dihydronaphthoquinone;Dehydroeburicoic acid;Dehydrotrametenolic acid M+ACN+H;M+ACN+H;M+ACN+H Multiple NA;NA;NA 510.3922 40.3 4;4;4 510.452_24.4 1095634.1 0 0 0 1138704 0 0 0 4872698.5 0 0 0 733450.6 0 0 0 0 0 0 5552679.5 846411.6 0 0 0 0 0 0 0 0 0 818218.3 713665.9 0 0 0 834716.5 0 0 0 924091.2 2090334 0 0 1345783.9 2880367.1 0 0 867536.8 0 0 0 0 0 0 0 0 0 0 0 0 1064388.2 500325.6 0 0 568542.2 0 0 0 0 731867.7 335214.8 489524.4 3620973.2 1883988.9 0 0 560946.1 2745486.1 0 1936736.8 0 0 0 976627.1 0 0 0 931844.2 0 1124322.3 508472 0 0 2389944.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 796335.9 1866132.5 0 0 1174872.2 0 0 1123074 0 0 0 0 0 0 0 0 0 0 0 489799.2 0 2129467.6 0 0 0 0 750253.1 0 1042559.6 0 0 964506.4 0 0 0 0 0 5174952.6 0 0 0 0 0 0 0 0 0 134871.8 0 0 0 913795 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 758583 918506.2 0 0 0 0 1467499.8 0 0 0 0 0 1570190.7 621577.5 0 906532.6 0 0 0 2089481.9 0 0 0 0 0 0 0 0 0 0 0 1217065.1 0 0 0 1690573.2 3573599.4 0 0 0 0 1830385.5 649668.2 0 0 596531.3 0 0 0 0 0 1423280.5 448474.8 0 0 0 0 520966.4 0 898650.1 0 2058233.1 0 812803 0 0 0 0 0 0 1027282.4 510.452_24.4 C10783;C17418 (-)-Sparteine;Sparteine;Genisteine;Genisteine-alkaloid;alpha-Isosparteine 2M+ACN+H;2M+ACN+H Multiple NA;NA 510.452 24.4 4;4 510.6199_56.8 2973676.8 13026787.9 7918261.6 8036297.6 4430436.4 5982198.8 5029438.1 4387281 6177944.9 5149485.9 4903376.5 3943616.4 3546660.2 5327123.5 4397543.5 4684128.1 5173857.4 5207433 5017771.6 4623648.4 4506873.9 4881853.3 5363371.9 3945355.7 5772895.2 10366179.8 9633914.8 8222923.9 5264613.1 6655002.6 4707690.3 6429360.7 5049509.6 4199606.4 7580648.8 4417101.1 4807339.5 4975060.8 4663274.7 4351726.3 3101338.6 5326990.7 5029133 4430953.8 3211506.6 4466640.9 3587783.3 4822425.8 9005541.7 9020550.1 9320705.7 12223637.8 9895943.3 10960268.1 4513545.1 5162277.1 4588449.2 4778889.2 4580282.4 3460275.6 5285024.3 5049975.3 6789610 4471221 5169940.8 5175362.7 5708602 4804640.3 4454872 4693627.5 5287771.3 6611202.5 4056979.3 3368467.4 8466281.2 8867938.4 3942731.4 4518421.6 4401523.7 4668237.1 4535887.5 3814316.3 7216027.3 4246942.1 4003097.8 4518885.3 4313787.6 3664834.9 5088266.9 7200591 5344805.9 4192518.7 7753316.4 4538207.2 4878400.2 4085060.2 5214972.2 8794997.2 0 9562441.6 9404840.7 7482623.4 9112647.8 4810307.7 5015850.4 4148030.4 4643963.3 4521114.9 5380402.9 4467764.9 4689874.8 4324606.3 4950950.5 4862359.7 6270947.1 4655278.6 4621672 4432485.2 4808817.2 5147593.4 4847701.6 5023715.4 5081893.4 9089985.7 4712024.1 4592194.6 14186890.8 4416932.2 4436153.8 4534835.3 4598955.7 5066325.2 5653098 4747953.3 5082277.9 5040078.7 4477270.2 0 4523947.7 4088096.3 4263989.7 4074863.5 4349399.2 4303907.8 6476201.5 5273266.1 0 10611982.4 10713404.2 10973422.6 14665669.7 7136367.4 6370255.4 4465000 5912430.1 5293289.1 5238567.9 4607780.1 6012114.7 5257630.1 5724026.6 5160421.3 5239978.1 4844133.8 5727770.2 7911834.8 5529321.1 4804985.5 4874657.7 4697290.1 4269185.4 4708372.7 4741479.6 0 6607857.7 3967837.3 4143923.1 4103772.4 4452122.3 4416315.4 4421660.5 4388290.5 4078326.2 4378142.5 4812918.7 4438586 4197070 4834511.3 4217212.3 5131449.2 4715955.6 4006217.3 4263718.8 4806366.8 4977499 5128392.3 11193917.2 9157047.3 8807600.1 11931412.6 9282906.1 9264970.3 4119474.5 6205469.6 4088580.1 3659860.2 5673559.8 4646100.8 5114038.4 4619385.9 4221618.1 5286336 8796808.6 4622878.2 4789501.4 3672536 4232829.4 3877042.8 4595053.2 4218325.1 4257871.6 5619437.1 8446573.4 8754650.5 4050788.6 4728414.7 5503989.8 4359442.9 4004037.8 4179576.5 3879146.9 9107703 4336699.7 4409954.8 0 4176954 4222599.2 4749188.9 4378513.2 5561004.9 4802991.8 5858139.5 3676343.3 6562388.1 8068870 9434181.9 4180104.6 510.6199_56.8 - - - - - 510.6199 56.8 4 510.709_55.6 17416843.2 14127503.2 14781086.8 15764369 20485523.6 22658480.9 20913444 20241955 21155641.8 21421000.4 20096855 20503595.3 20200546.2 22090202.8 20285440.2 21044267.9 22226292.1 21007057.2 20610584.2 20442620.6 21073617.9 21965389.1 21579567 20326009.3 21410771.6 15786615.8 15460069.1 18291789.7 21336138.6 23891045.3 20955873.8 22941780.3 20994689.2 20960456.3 20446477.2 20706666.7 20636443.1 21605473.6 20165945.1 20761700.5 21940466.5 22006024.3 21277819.1 20740656.5 20233753.6 20776981.9 20308050.1 19975090.8 14829138.7 15603259.7 13667335.9 13890364.9 16143478.3 16243630.5 20385637.5 20404095.6 20074253.2 21269732.7 23189048.7 20477903.1 21228348.9 18837595.6 20720432.5 19072044.9 19899445.2 21263410.5 22895273.8 19939039 21989271.4 20327305.4 19579569.2 19677698.1 20549544.5 20690159 17122032.4 16250340 20754506.1 21008243 20407232.2 21078177.1 21818717.3 20589341.3 21789902.8 21517913.6 21719688 20656111.7 20275119.6 21122168.2 21172700.1 21102890.9 22209267.8 21166601.9 17425439.7 24626244.4 22138629.9 20697472.8 20118834.6 14968810 15279120 14187875.5 15551979.1 16042305 16247540.9 21699004 20857859.9 20966044.3 20756694.3 12384249.6 22174601.8 20477826.4 21293501.2 20629194.9 20609974.9 20630186.7 20772724.5 21151084.2 21518362.4 20939534 21158901.6 21362774.8 21174334.2 20588640.5 21843363.5 16837761.6 21670087.1 20358467.8 24731604.2 20280587.8 20591298.8 20828552.9 20294321.8 20620496.5 21596053.9 21603445.7 20915861.6 20197276.1 21462424.9 0 12239254.2 20336150.5 20603609.8 21687030 21345502.7 21202607.2 20506445.6 21046270.3 17213886 16607244.5 16730472.7 15145686.1 16130432.9 13576163.4 20185414 21392943 14804375.8 22807753.7 17331439.9 20058448.3 18193733.2 22330985 22056873.8 20988294.6 22208642.8 20103323.8 21342626.5 21256438.5 20973725.4 21599220.9 20941407.1 22178232.9 21629467.9 20356878 21293819.4 16154963.3 15521590 20668992.2 20687834.2 20576351.3 20745355.5 20490336.3 20809351.8 21201347.5 19349591.1 21434911.1 20959029.6 20282318.7 20503175.4 13284113.3 20438069.2 21617956.8 21496671.1 20890854.6 19895446.7 20628267.9 22572482.9 22199860.9 17414893.3 17753755.1 16242770.5 16165881.6 16178050.1 16305082.3 21409957.1 23241678.2 20615928.1 20151754.3 21194353.1 21502840.3 21470116.9 21367686.3 21513155.5 22548314.7 21294100.2 20902872.2 14763989 21908222.4 21220049.5 24537857 20608550.2 20997418.8 20677101.9 21511606.3 16410052 16072671.4 20224773.7 21083845.2 21487890.9 20471918.1 20506243.7 19840007.9 13125611.9 18201522.2 20946784.8 20517453.3 20898722.5 20856700.1 20913554.7 20981461.6 21278506.8 21216906.8 20975969.7 22438660.3 20797454.8 16313070.1 17130713.7 15196021.6 21558271.5 510.709_55.6 C19724 Cobyrinate c-monamide;Cobyrinic acid c-monoamide M+2ACN+2H Unique NA 510.709 55.6 4 510.817_58.1 3266724.4 2744598.2 5612140 4792407.4 5905974.5 8787083.2 12592345.9 10359357.7 6618833.5 7696047 11709716.3 8414325.4 7718346.1 9685241.5 11883947.9 8957216.5 4579357.5 6588170.3 8808852.2 9220477.4 5961660.7 7623546.5 7354842.6 11579961.4 8698580.5 7402439.6 4935759.3 10441666.9 10224117.5 8075189.7 9656643.6 9168907.2 8387916.2 7758281.7 11285030.4 6903025.6 8511015.2 10871001.7 12459337 6257191.1 4228623.1 9800636.6 8721793.8 5844375 5242305.9 9477625.7 6053668.2 4190899.3 2764285.2 3936150 2325764.8 532321.9 6014830.2 5094694.4 5798612.3 10313484.7 5334549 5458809.4 8417955 9651135 8268123.3 10995565.3 8535269.3 9144377.4 13172992.1 8923390.5 7790199.3 13743038.8 6774426 7290879.2 8024267.3 9539570.5 5747709 7423822.2 4864372.4 4562443.9 8491620.4 5675057 8741967.4 7540779 7722434.2 10056607.6 7829314.7 9741564.9 7846283.1 9012331.1 6110098.5 9729026 9425698 10213464.3 10605510.3 7825949 7704576.2 7311617.4 6669709.2 10443793.4 5548310 3069566.4 1160020.9 0 1962247.1 3194553.1 3884740.8 11672940.7 6517100.1 10606138 8878046 5290332.3 8616724.3 8295201.1 7730616.4 9919668.3 8509017.1 8272395.3 8762795.4 6466957.9 7393018.2 6653596.7 8024932.3 8423703.8 7272855.5 10859143.3 6901671.1 2923221.1 9577863.6 5285258.4 13604409.6 9845061.3 8111730.5 6093051.9 13123054.8 8274153.2 8750144.5 7722391.4 6895988.9 12904885 6573040.6 0 10724391.6 5434190.6 8310640.9 5583716.4 7725258.3 8510032.9 8507785.2 10939280.4 3892744.9 6301461.1 3042967.2 2964227 7205801.6 1302447.1 7472607 5200980.7 12657012.1 12616811.9 8270827.5 7626049.9 5315749.6 7958166.3 6159686.6 6032831.3 8272724.8 10544810.8 9745731.8 11243266.1 7088254.5 7004446.2 13083791.4 7353255.3 6674445.4 7754511.2 8383125.8 4871495.7 2299779.2 9482753.9 4326834.8 11826849.6 7500017.4 6290082.6 9785984.9 8435563.3 7553336.1 7940482.1 9516783.9 8824495.1 12295761.2 6114932.2 10646658 5779272.1 5546753 9827284.2 4561691.3 5277926.6 10070970.6 6858134.2 5651048.9 6248490.4 0 0 2739366.3 2246279.1 7848738.7 11458738.3 11618724.3 7870418.2 10465506.3 8992961.6 8309326.5 7934249.6 5607047.3 10108527.9 8282025 11126837 8410774.2 11609582.5 9029241.7 6089304.1 8099808.4 7950291.1 8060793.6 8390166.5 3925570.7 3817788.6 10077293.7 9337516.7 9105508.4 10554939 7854189.6 6781720.8 5283240 3978745.2 4112002.3 8291989.2 0 6020553.7 8073741.1 9904099.3 6880570.1 6365378.9 10160942.3 8515643.1 8125344.7 2748702.9 1800491.1 0 7822934.3 510.817_58.1 - - - - - 510.817 58.1 4 510.8568_58.3 0 0 0 0 0 0 0 7300134.8 5906513.9 0 11742625.8 7557576.9 0 0 4076695.9 0 9957009.5 4352271.1 0 0 7961032.6 8127081.9 8128061 8527676.7 10049954.3 0 5834030.2 2609784.1 0 0 0 0 0 0 0 8677023.8 0 3048113.7 0 0 4188805.7 0 0 3025508.4 0 0 0 2325525.5 6116123.8 0 0 2111458 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3683604.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6004359 0 0 9927524.6 5758491.8 7237410 3280738.1 0 0 0 0 0 0 10104699.9 0 0 0 0 0 0 2795464.7 0 0 0 8218273.5 0 0 0 8361368.4 0 0 0 0 0 0 0 0 4773995.6 10569177.1 6994822.7 7020123.3 3413754.5 0 0 0 1712911.4 8853799.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7315758.5 0 0 0 0 0 0 0 0 4773734.9 0 0 0 0 0 0 0 7207344.3 0 0 0 6556302.1 0 5550030.5 0 0 0 0 0 0 0 0 5524618.3 0 3660033.8 0 0 0 0 2176799.9 6117819.7 0 8403218.7 0 0 0 0 0 4305288.8 0 0 0 0 0 0 0 0 8857218.2 0 0 0 0 0 0 0 0 0 0 0 0 3622454.5 0 0 0 0 5686431.1 9312868.6 2623882.8 4990097 7685160.1 7516057.5 960049.4 4801362.9 0 0 6605869.5 0 8199630.6 0 0 0 0 0 0 510.8568_58.3 - - - - - 510.8568 58.3 4 510.8906_57.9 2224120 0 0 0 2278023.3 3552429.6 0 0 2269183.7 1619793.7 0 1576839 0 3070890.2 0 2765105.5 0 1913392.2 4503986.1 3355785.6 2241490.8 4610793.8 0 0 0 1599072.1 0 0 1725145.9 2786347.4 1995648.8 3083364.9 1478722.4 2064101.9 2463102.7 0 0 4506249.4 0 1566931 3797693.5 1837500.8 10642813.3 2334093.4 2238078.3 4836069.1 2742113.1 2482249.5 0 0 2033997.4 1814268.6 0 0 0 1729559.7 2433314.7 7700804.1 2760882.4 4733758 4051894.7 1852694.1 0 1019376.1 1634761 2931127.2 2629191.5 0 3034820.4 2452453.5 3987875.9 8912084.3 1862167.6 2139059 0 357604.5 2043654.8 2810380.7 1146639.3 2788398.5 1517476.6 2097074.8 4094831.1 2348122.5 1492862.6 1899112.3 2372348.6 4027176.3 4146386.6 2027492.6 1959272.4 2510073.1 0 3380108 3642050.4 0 2646895.3 0 1108863.6 1905892.8 375443.9 0 2185694.1 5359678.1 2883558.5 0 2200037.5 2921435.4 4455149.8 3226632.8 3309948.2 2605986.3 3095165.3 2219425.4 2133558.1 1458999.8 2327319.3 4902400.6 5000611.2 3355687.7 0 2166914.4 4173067.7 0 2768232.3 1668454.5 8234743.1 1281251.2 1935769.2 2298281 0 2085309.1 2831093 1448241.7 718346.5 1268734.7 0 0 2831729.6 2102572.2 1583019.2 4236573.2 1849429 1623468 1586512.4 4013394.1 731036.1 0 3333386.9 2799523.9 0 0 0 0 4723710.5 0 1807553.3 3262859.2 1811758.4 3111537.6 2419972.2 2118926.2 2207971.3 2264327.1 5408793.6 2975928.8 3401918.5 1935015.6 0 0 0 1973962.4 3786669.8 0 0 1965119.7 2287804.8 1808999.7 1942340.1 1920942.6 2894230.2 4134811.4 2287136.5 3795056.4 1243830.4 1720880.3 3255679.7 10770396.1 1697516.5 1629069.2 1611618.9 1318435.4 2663669.7 3474556.8 2387573.2 2231624.7 783417.5 0 1615592.4 2571813.8 2271531.4 0 2349686.9 2588229.3 2057717.4 2530122.7 1990076.5 2165355.2 1787006.7 3582733.8 0 7125589.1 3175666.4 2320914.6 1966153.4 1541313.5 2075168.6 1789102.7 1618560.1 1280195.6 2851214.2 2426760.3 0 0 3465594 2243806.5 1642524.1 8299574.9 1692746.8 0 4142313.5 0 0 0 0 2359699.9 3992527.2 1595687.4 2945200.6 1660967.5 1880372.5 2389224.3 1468088.1 0 0 1021782.2 6040460.1 510.8906_57.9 C18945 Thicyofen 2M+Na Unique NA 510.8906 57.9 4 510.9775_58.6 0 0 0 131870.5 0 0 0 0 0 0 1931337.1 0 0 0 1949481.8 0 1646252.4 0 0 1712468.9 0 990104.4 0 1327470.2 0 0 131763 0 1204259.7 0 0 0 0 2706786 0 0 0 0 0 848079.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 842082.4 903953.8 0 960027.2 0 0 832547.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 952661.5 0 0 0 0 0 2723967.9 0 0 0 0 0 0 0 0 0 0 0 0 154107.4 0 0 2568666.9 0 0 0 0 0 729006.2 852043.8 1054115.1 0 0 0 0 0 2060066.9 0 0 0 0 0 0 0 0 0 0 0 2673395.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1810152.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1256814.2 0 0 0 0 3249273.6 0 0 1328421.1 0 1207146 0 1543868.9 2083325.6 0 0 0 947633.3 0 1068676.6 0 0 2173727.8 0 0 0 0 0 0 0 0 0 0 0 1116881.4 0 680131.8 0 0 1381005.6 0 0 0 0 0 0 0 3504541.8 1493261.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1376172.4 0 0 0 0 0 0 0 0 0 510.9775_58.6 - - - - - 510.9775 58.6 4 511.0722_61.2 45655661.4 3025466 6551865.2 6958963.6 37842104.8 32369952.2 15349198 11269125.1 24358096.9 26270576 14590600.4 14064830.8 30078006.2 22546004.3 13349459.8 23148848 26257968.5 28315712.4 24391107.9 22920751.3 25762950.4 19342970.9 19566386.3 19460962.4 34335792 0 7723812.7 10993576.2 29012768.2 38194410.6 23737517.6 33526266.2 25748347.5 17775208.5 28510390.9 17413927 28130569.3 26031059.6 11376276.4 28043676.4 57195617.5 30555539.1 36207259.8 40814285.7 26865318.4 29145843.2 51190582.6 52703746.8 8089232.8 7184520.3 8036372.5 2309689.9 6654883.5 5437237.1 28829503.6 42551727.7 22474711.3 32215395.2 31065556.4 17687530.8 38155307.6 23489677.9 25784266.8 16443748.2 21527171 38386301.3 42013795.7 17474700.5 47850520.2 38574389.9 35600679.3 29056521.7 33704645.6 39015692.8 7417417.6 7079122.9 30269295.1 23969003.4 29611297.3 33795343.4 31478953 19847076.2 54300203.1 17750920.8 22596320.1 21270410.9 28226660 21035149.8 27795048.7 18719688.6 23474070.9 28346437.5 15803580.5 36462874.2 39741561.5 16700044.2 26877291.4 977083.2 5883189.4 679272.5 3684283.6 5380737.8 5518006 12253679.4 35590615.6 15382828.2 35359275.9 29214390.5 50055970.4 40434395.5 26180763.1 18358743 27952711 23148062.2 40666961.6 25924418.2 32277470.8 13321040.3 16631744.6 30533789.5 22176336.6 29310731.6 33527338.7 5249796 36083930.1 32968912.7 50704710.1 18419185.5 14670129.2 16024278.9 15659868.3 28233141.3 34927454 28314860.7 33454758.5 15827958.5 13149013.7 58152077.1 18019762.7 38591477.8 25961218.9 29370033.1 20154570.4 23431308.2 29767551 24882406 4001130 16024932.5 6958230.1 2825089.8 10861309.6 2546473.6 16946882.2 13151321.5 35175135.7 12068039.3 40377766.9 13130922.1 25448798.7 46530653.9 36946264.4 39125263.1 30518044.1 37981056.6 41226620.9 40741461.8 43156864.3 31837638.5 12701208.5 23833283.9 20079676.5 28708026.5 20601905.8 9782007 2279643 28170231.9 41215872.7 15910643 25325023 35947741.4 36620002.2 25818908.2 19121344.7 33542984.2 15022295.9 27948700.8 11631395.4 23669238.7 15492205.6 38401347.9 23858084.8 19029694.2 30142575.9 22027676.4 25483680.9 16693905.9 7523834.7 10424538.8 1306366.2 0 3708340.9 6072612.3 30050379 23627054.4 18878786.7 19374136.8 25447150.1 22336699.4 15237517.4 45646834.6 33000622 32874498.4 33476174.1 23913148.4 35789271.7 28902527.7 27659769.8 21155483.6 35334157.9 28921909.3 34115063.4 37600312.6 1060672.4 8774382.1 35829738.7 27019912.5 29909515.8 16628293.1 18895602.1 32089839.9 30998105.2 17650023.6 24216911.5 27124445.6 29840428.1 33042132.2 24723175 11095887 32364364.2 41528944.4 19253042.2 39673152.7 20268639.6 1082225.6 1833748.3 0 35221791.1 511.0722_61.2 C00104;C01347;C03293;C14021 IDP;Inosine 5-diphosphate;Inosine diphosphate;dXDP;N-Adenylylanthranilate;Ticarcillin disodium;Aerugipen M+2ACN+H;M+2ACN+H;M+2Na-H;M+2ACN+H Multiple InChIKey=JPXZQMKKFWMMGK-VTHZCTBJSA-N;NA;NA;NA 511.0722 61.2 4;4;4;4 511.3572_40.3 27400743.9 34499481 29922486.5 32234022.5 26856280.3 15719214.1 32156518.5 30766908.4 26107557.9 5994283.8 37928847.5 30204845.4 21633892.7 26294686.3 22505427 32609366.9 27309116 27085568.3 37564860.9 30114757.6 32068332.5 22763898.4 19964136.8 21331136.2 37407260.6 36015080.3 32006644.5 33416802.9 24323707.8 40233763.3 29349283.9 13909530.8 38420958.8 32928022 31446225.2 29528621.2 26841844.7 41623341.9 32807820.9 30476539.8 33044128.3 30320393.5 19061655.7 24947788.9 8404546.7 20991630.9 36888280.2 39456030.5 29663919.1 29578591.8 38689759.4 41584628.2 32980059.8 34014713.3 28701274.6 26388148.4 28659636.8 31026608.2 19824440.2 16396363.3 31337528 35093874.5 19850358.3 31874040.8 31950922.4 27132046.2 30573913.8 11644116.1 20582489.1 28681926.2 43691331.4 34427583.5 27756651.1 16548532.7 32481687.2 33127115.1 29398132.2 30671720.1 17510301.5 15880820.5 26558629.5 23995323 36186228.3 31799863.7 36482182.9 28308279.6 28387076.8 35776904.6 17565817.3 28884967.2 44046336.5 31070884.7 28852151.6 20148192.7 32254975.4 16974823.2 11271302.8 29464932.5 33119655.1 35676825.3 34840382.1 28821030.8 29416059 35435098.3 26625704.6 27714786.5 30470407.9 27221349.7 35888767.3 38121784.1 23535998.2 30216826.5 34858359.5 34349421.8 21073892.7 24671682.7 39686543.1 9893412.4 31210616.8 45832684.4 32338757.1 33906848.4 29452496 31743348.8 34161928.7 35388355.6 32232554.6 28282006.5 21064994.9 21006815.2 22123094.6 39779219.8 22943502.5 33653407.5 25128507.4 22043625.2 21417374 14454939.3 45220939.8 27441278.2 18237007.9 28457825.8 30847283.3 26762108.4 17974615.5 37456882.5 31516142.4 34402158.8 37885755 41366907.6 40733001.6 30877477.1 17100380.2 22210182.3 16369610.9 21102582.6 26368675.4 36597165.8 21208988.2 35470969.1 39946478.6 37175060.9 22028919.1 20614790.3 24131539.2 34635144.8 35658356.2 17302024.4 9940282.8 29637092.3 28700509.2 24762375.8 34350036.7 33255768.4 32685485.7 28301738 28675978.6 34073882 29465235.3 32265540.2 15241819.4 23121308.5 24594226.9 30201539.6 32627489.8 23958273.9 42463641.3 18386956.5 29745239.7 26057902 35466067.6 22596909.2 17897795.3 29547430.4 42004430.4 34040542 36028700.8 25632307.1 37724965.7 33499235.4 32400601 31900641.9 21652070.7 5441846.5 38657979.1 39983656.8 17786071.7 31077900.7 28965227.8 33830240.6 26302969.4 28749365.2 28264899.3 35373882.7 32442412.5 23042818.7 33199184.3 19438647.2 27120932.1 40310958.1 16630767.2 21343078.6 31681963.6 30302317.5 9370770.3 36438636.3 32788124.3 29719648.9 23194836.7 28418438 25775693.3 34570603.9 24942072.8 19857381.7 46411410.3 29816713.7 20417207.6 35082279.8 34450044.7 33243514.7 31961307 23713912.5 36289063.4 29981230.8 31863254.8 34494826.5 30526191.3 511.3572_40.3 C07180;C08148;C08450;C12065;C14673;C17447;C19900 Tripelennamine;Hydroxyprogesterone caproate;Primolut depot;17alpha-Caproyloxypregn-4-ene-320-dione;Falcarinol;Panaxynol;Tiamulin;Cholesta-57-dien-3beta-ol benzoate;7-Dehydrocholesterol benzoate;(3S9Z)-19-Heptadecadiene-46-diyn-3-ol;()-Falcarinol;12-epi-Scalaradial 2M+H;M+2ACN+H;2M+Na;M+NH4;M+Na;2M+Na;M+2ACN+H Multiple InChIKey=UFLGIAIHIAPJJC-UHFFFAOYSA-N;NA;NA;NA;NA;InChIKey=UGJAEDFOKNAMQD-ZHACJKMWNA-N;NA 511.3572 40.3 4;4;4;4;4;4;4 511.3989_28.9 0 0 0 0 0 18950307.1 0 0 0 17958433.4 0 0 0 0 0 0 0 0 0 0 0 4797972.3 0 0 0 0 0 0 5571792 0 0 32586611.1 0 0 0 0 0 0 0 0 0 2383969.7 16459663.3 0 18277627.8 11166733.1 0 0 0 0 0 0 0 0 0 0 0 0 4756221.6 7984954.9 0 0 0 0 0 6795823.5 8930577 19069948.4 23569205 0 0 0 9286903.7 3033508.8 0 0 0 5850223.5 7418183.3 6956381.9 3749527.7 6489697 0 0 0 8046597.3 5525712.2 0 7189504.1 0 0 0 0 0 0 40592723.6 21111445.9 0 0 0 0 0 0 0 0 0 0 0 0 0 4113412.7 0 0 0 4635065.1 0 0 8810980 0 0 0 0 3378501 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5138142.4 6326003.1 0 0 0 9502106.6 0 0 0 0 0 0 0 17530948 0 3463138.1 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 29116532.4 0 0 0 0 0 0 0 0 0 0 0 18442205.5 0 0 0 0 0 0 0 0 0 0 26687890.5 0 0 19611515.5 0 0 0 0 0 6081824.6 0 0 0 4789437.7 0 0 0 4092745.1 0 0 0 7095748.5 0 0 0 0 0 0 0 0 0 0 0 2914242.1 0 0 0 0 25445330.3 0 0 0 0 0 511.3989_28.9 C05803;C13425;C13790 2-Hexaprenyl-6-methoxy-14-benzoquinone;3-Hexaprenyl-4-hydroxybenzoate;3-Hexaprenyl-4-hydroxybenzoic acid;2S-Hydroxytetradecanoic acid;2S-Hydroxytetradecanoate M+H-2H2O;M+H-2H2O;2M+Na Multiple InChIKey=SCPRZSDIZDIQOW-FRICUITQSA-N;InChIKey=LKMQQQABIGIHGL-LAAQXVIISA-N;NA 511.3989 28.9 4;4;4 511.798_54.7 2012638.7 1169622.8 1029474.8 1775310.8 3716355.6 4458733 3123160 3568659.1 3770548.1 3361618.8 3867458.1 3307191.1 3341457 3442125.3 2964297.7 3584823.9 3688064.7 3370417.6 3324025.2 3638373.7 3295790 3983258.1 3263267.1 3385246.1 2965051.6 2373672.7 1996314.2 3318998.9 4560966 3885576.9 3634004.2 4065340 3289460.3 2657212.6 4912755.9 3707832.2 3443846.5 3853287.9 3199723.2 3684134.5 2536060.6 3519961.4 3247264.5 3171895.8 2701176.4 3729090.5 2769895.9 2176196.9 1276944.1 1505256.5 1453959.1 2048486.3 2410262.2 2438219.3 3175262.5 3558080.5 3183230.6 4009845.5 3533543 4030848 5492354.1 5435964.9 3819543.9 3219782.9 4482378.2 3577415.8 4135450.6 3125576.5 3518150.7 3334979.3 5154021.7 3072104.8 3117753.6 2962708.2 1868392.8 2308101.5 3623541.4 3152484.8 2761833.1 3646961.8 2815469.5 2844769.7 4334237.9 3349864.2 3126196.1 3172555.5 2768311.5 3458633.3 2909272.1 2449060.7 3640167.9 2204849.5 2697576.5 2657081.8 3013368.2 1933872.6 3092608.6 1596046.5 1535215.4 1929827.5 1344199.4 2026246.5 1633836.7 2742739.5 2689893.5 2487886 3588220.4 3302701.3 2663616.7 3910050 4268095.5 4107785.7 3918605.3 3406860.5 2466416.6 2671341.8 2512319.3 3309905.7 3007331.8 2588802.4 3450723.1 3804658.9 3656079.3 1639466.5 3763774.1 3155858.8 5751023.6 2643093.4 3177209.8 2944556.2 2222158.2 2599951.5 3265560.9 4040013.3 3271388.2 5098945.1 3529464 0 2972983.4 2362961.1 2757009.4 3023183.4 3424523 2923642.2 4325894.5 4670269.6 2744496.7 2543986.4 2557950.4 1575493.1 2248938.6 1052978.5 3380998.6 4108189.1 3890951.6 3950218 2357285.9 2893431.5 2748974.8 4258272.8 3614825.2 3808150.8 2957186.2 1826817.7 4298052.8 4030776 2378959.1 2857146.7 3861789.2 2482751.7 2953676.3 3037292.4 3546776.3 2285286.4 1411491.2 3202415.8 3591771.6 3796210.4 3913351 3014265.9 3439420.3 3851024.5 2802162.6 2719055.4 3688445.9 3438984 3847266.6 1798170.3 3754157.8 3802125.5 2784082.1 3530523.3 3808152.7 3959141 3887786.3 3911265.3 1362405.4 1436786.3 3106976.5 1920894.5 2231024.7 1903070.7 3645257.1 3369480.7 4142980.9 3335784.9 4320949.8 3332082.9 3993729.9 2644399.7 3378123.2 3061147.1 3479268.2 3544609.6 3955020.5 3431714.9 3480323.9 3767777.1 3203928.2 4176780.5 2885036.6 4209308.1 1967165.9 1362072 2948138.9 4836914.5 4177478.5 3894640.5 2700486.6 2899899.9 3108357.8 2175723.4 3162667.2 2389477.3 0 2548605.7 2148600.3 4343353.2 2843683.4 3474689.3 3914216.8 3560409.4 2454010.8 1163311.6 1164659.3 3630750.5 2291416.6 511.798_54.7 - - - - - 511.798 54.7 4 512.0153_155 0 4460832.3 3042812.4 3419071.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2466172.2 3017079.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1806855.8 0 3833739.6 3259179.5 6386118.8 4144506.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9911917.8 1697653.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3211647.4 936990.2 3315197.8 2862925.3 541556.1 965000.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2408303.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4527392.5 0 0 0 9513811.7 6315409.8 6441998.7 3358341.7 3960435.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14413685.1 1247987.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7106611.1 2562219.6 3239961.9 5172094.6 2137195.7 2277477.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9598942.9 5011760.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1323676.4 677611.9 898311.6 0 512.0153_155 - - - - - 512.0153 155 4 512.0667_60.8 4039664.6 0 0 0 3460023.6 2465429.2 1335467.6 0 2018537.9 2277631 1248505.4 1378213.7 2394794.8 1886909.9 1220619.7 2026585.2 2413195.6 2260731.2 1839143.1 1893364.2 2198588.9 1568545.4 1876666.7 1797650.7 2993034.6 0 0 0 2302480.8 2991525.6 1985183.9 2415308.8 2188435.7 1755373.6 2331978.1 1169772.6 2411001.1 2414372.3 0 2738796.2 4709506.5 2245430.4 3159136.4 4121844.4 2700710.3 2779265.6 3981419.1 4368694.3 0 0 0 0 0 0 2754957.1 4098784.2 1878386.1 2350114.6 2514484.2 1327631.8 3238757 1762067 1930032.1 1882225.6 1393982.9 3311591.4 3257644.3 1579226.9 4343487.7 3175450.6 2758744.7 2721106.4 3142603.4 3173735.2 0 0 2689429.3 2277267.1 2839287.6 2853084.6 2379448.2 1854478.1 4638248 1649478.7 1941567.6 1648056.9 2880408.9 1765944.2 2728240.4 1396909.8 1546085.5 2400029 1347987.4 3256399.5 3648779.4 1523361.1 3296353.1 0 0 0 0 0 0 0 2802540.6 1647646.1 2802716.5 2821650.8 4120094.8 3548008.6 2361871.6 1600344.8 2450691 2189786.5 3497692.4 2277350.2 2758419.6 1504048.1 924271.9 3037981.2 1979275.9 1965455.5 2931380.3 0 3263253.3 3071073.2 4208580.9 1594971.1 0 1307231.1 1652922.8 2576103.2 3349293.2 2643039.9 2616018.2 1161977.5 625426 0 1550009.8 3782462 2286316.9 2793330.4 2001418.4 2175103.3 2729970.3 3463735.7 0 0 0 0 0 0 0 841877.6 2939501.1 0 3680212 0 2293629.3 4347462.8 3004352.7 3185701.6 2948427.6 2917276.1 3234196.8 2888756.8 3914042.6 2582203.2 0 1818095.1 1799342 2127012 1744335.7 0 0 2092044.3 3307270.2 618425.4 1613988.1 2704746.4 2651221.5 2661318.9 1735976 2980694.9 1190825.5 2645474.8 0 2124952.9 1199034.8 3156137.8 2203129.7 1861256.3 2929377.2 2067051.9 1150134.6 1368983.2 0 0 0 0 0 0 2755239.8 1336193.9 1651581.7 1378838.6 2024354.1 2298587.3 55866.5 3567034.8 2114235.9 2862111.7 2824473.5 1816699.3 3053453 2489346 1759185.4 1702184.3 3439818.1 2041799.6 3058033.5 2793831.4 0 0 2740212.4 2455325.6 3141951 0 1752322.1 3214754.8 2446909.7 940232.2 1843598.8 2804528.8 0 3007624.8 2355422.1 0 3748063.2 3664895.4 1261525.8 2784661.9 2244361 0 0 0 3094785 512.0667_60.8 - - - - - 512.0667 60.8 4 512.2488_78.5 1880645.8 0 0 0 0 2028468.3 1424482.7 0 1971746.9 0 0 1808153.7 0 0 1966282.7 0 0 1841134.6 0 2181336.7 1800619 2813998.4 0 0 3059746.7 0 0 0 5534224.5 0 1766836.5 1797142.9 0 0 0 0 0 2535071 1961581.2 0 0 1704166.6 1193358.7 1945519.8 0 2686147.4 0 0 0 0 0 0 0 0 1462145.1 0 2968203.4 1888418.7 3160690.7 2689153.9 4498433.9 0 1843620.3 590179.3 4724836 2727974.7 3250739.5 1118019.2 1132565.1 3493279.1 0 2070108.4 2177433.6 3815872.8 0 0 1046710.2 2856612.7 2404114.5 3039236.5 0 2352850.7 4313795.8 0 1533602.2 2626666.1 1270423.7 1949459.6 2494373.6 886025.4 1914878.7 0 1919338.6 2979507.3 0 2093046.9 2556931.7 0 0 0 0 0 0 1952313 2713345.8 1596660.7 1887636.7 1662572.4 1991802.8 6438762.3 3199419.1 1817597.9 3349443 3019688.1 0 1650242.3 0 0 0 0 1479666.1 0 1384253.3 0 0 1386022.2 3390559.7 1487084.3 0 2127790.8 0 0 2197709 2007505.4 0 0 1569998.5 0 1999003.7 1651803 1575995.8 1686136.9 1976181.9 0 2203702 3446078.5 0 1306885.8 0 0 0 0 0 0 0 0 0 0 959879.4 2856252.9 2098021.1 2371290 0 0 0 3409221.7 0 0 1413253.5 2378245.7 0 0 0 0 0 0 653112.8 3690369.7 2667123.7 4879541.5 0 0 0 0 0 0 1648896.3 0 2945363.3 1219739.9 1821047.4 0 2299636.9 2163151.3 0 2759676.8 0 0 0 0 0 0 2486840.1 550425.2 2953351.4 2458302 3141134.1 3438007.7 4004373.9 0 2849413.8 3138527.4 2954536.7 2978331.3 0 3005129.7 4204784.2 1796456.1 1375833.3 3011989.5 2985175.6 4046795.1 0 0 1399817.3 3031228.6 1220329.8 0 0 1177719.3 1491825.5 1909450.9 979949.5 0 0 1517505.8 1474492.9 1364142 0 2100015.4 950399.5 1695641.1 0 0 0 0 0 512.2488_78.5 C07007;C08763;C08784;C17858 Fluocinonide;Glaucarubinone;Soularubinone;Atractyloside A M+NH4;M+NH4;M+NH4;M+ACN+Na Multiple InChIKey=WJOHZNCJWYWUJD-IUGZLZTKSA-N;NA;NA;NA 512.2488 78.5 4;4;4;4 512.3349_44.5 41718729.3 22748241.1 34500425.3 22510216.2 40961830.3 42843448.9 39665409.8 72344384 50053870 66218315.9 50193959.7 45126876.3 35842854.9 55127404.9 50320640.6 59739731.2 65372443.1 49090724.6 59806085.9 40435190.6 43273668.1 47152057.3 37352268.3 62786625.3 53629120.7 34757351.2 37072132.2 47794897.7 47811268.3 47503338.2 72186441.7 74827727 53237792.9 40555568.3 63376385.7 46639304.3 65534155.1 50566814.1 57267394.3 50036498.7 58465200.9 51410806.6 46608008.1 41632214.3 73455833.3 47075659.6 66158411 49525723.9 19645643.9 24653308.2 28962570.8 32243164.4 34410819.9 36210582.6 56596120.8 50431539.8 49182036.5 55786993.3 32831223.6 34224701.7 61134779 37534751.7 48759352.8 56826531.5 43402690.1 38063106.4 69526660.4 34257128.1 33944152.8 40199263.6 39776372.5 67999057.3 47637718 62381873.8 36165622.9 35447879.6 68129000.9 50900598.4 60341541.4 41755031.4 76277183 39036669.5 59485992.1 30014096.7 63092885.6 71026465 53316122.5 62342033.8 37301566.3 38559561.5 51311969.2 73379567.2 47239610.2 67538589.7 37611553.8 58606590.1 33283895.5 34121551.8 34491580.1 34260627.4 28014323.8 32742407.6 34219374.9 45408787.3 42165566.2 38480584.2 57771819.6 44571731.4 44941026.7 58896597 44018308.1 41885542.8 46292760.5 72223142.3 48437731.9 54600916.4 63012873.1 44374615.7 42513615.3 43458889 51042678.8 50180269.4 71149604.4 38674199.6 65531596.2 51558173.5 57677178.1 59213219.1 44968994.5 60489455.6 49264182.8 61168259.4 77448459.2 58399717.1 45166280 41113681.1 52364161.1 9079689.7 45520086.1 48115364.4 46335325.8 74912668.6 48844764.4 63490346.7 32967594.8 46875953.2 35319031.2 34655258.2 30023040.6 35578231.2 36543491.7 29360017.1 50240259.8 60811160.9 30652611 55216354.3 46868256 47666025.9 38807982.1 70248892.5 56595904.9 51326316.2 46033718.4 33674328.5 90884686 59884153.9 33044050.6 33956460.6 43242378.9 49141653.9 33492455.1 44779749.8 59135406.5 39043822.6 32267099.8 70067192.6 46115490.8 72591936.3 65538582 63314730.6 43346953 52198271.8 38899282.8 62039199.8 55796145.6 39754213.6 62097436.4 47947329.6 59796201 58292539 47427918.3 35140447.8 61695364.8 62155419.6 59448848.5 65194902.4 38431904.6 27184782.2 35984726.7 37548144.4 38759140.7 37702136.3 41499440.5 28820794.9 59082950.7 45961285.9 40941020.1 45143398 43282099.7 38175538.7 58860480.2 66812904.8 61303039.7 41648569.1 53162192.3 63269389.1 44942961.3 44674187.9 58695529.4 56026172.7 43608707 39248707.7 38272215.2 36843832.3 30445923.6 62196125.9 46543667.9 48142874.4 35335451.1 56185865.5 49183227.8 49832662.3 62848426.9 40936457.4 50461111.9 64650634.2 56383264 61956601.1 45153561.1 43723139.9 112277646.7 48340598.1 43693408.1 35828071.6 35541606.8 36578332.3 55225322.1 512.3349_44.5 C09990 Thiobinupharidine M+NH4 Unique NA 512.3349 44.5 4 512.4159_22.6 0 0 0 0 1979212.7 0 107189.9 2041839.8 0 0 240709.9 1979140.6 443803.9 2530380.9 1940213.8 1995892.5 857899.9 2504709.5 0 0 0 1184748.8 2239394.9 0 2436165.4 5321858.1 0 3364258 0 1534040.5 0 755903.5 868562.3 5272195.8 3807065.3 3088829.8 1159287 0 0 238156.9 2330057.3 0 0 0 0 0 0 2901592.5 0 0 0 0 0 0 1895316.7 2482584 228130.8 17687026.8 1121163.9 232885.1 2817043.7 542488.5 5325240.9 2452438.3 0 1110841.9 242535.2 857453.3 0 1161120 1094741.9 1842984.5 0 1810040.1 301861.5 0 8893016 748084.9 772825.3 728210.3 1257763.9 828579 0 1018384.9 711036.3 0 0 364138.5 1096183.5 0 0 876830.2 0 764819.7 0 0 815258.5 0 0 0 0 0 0 955750 1097861.3 854895.2 949334.1 971576.6 0 882325.7 0 1550760 460505.5 619333.8 1457389.9 899322.3 0 2903482.5 1459164.4 598581 9785674.5 0 3576611.3 0 1124671.2 1285448.1 880342.7 956372.3 0 0 0 309150.6 0 5433275.8 3197437.6 1150843.7 0 80974.9 626913.6 541974.4 836318.3 905410.1 17933861.7 920231.7 896487.4 0 0 0 0 0 0 0 0 1706304.7 1305808.3 0 810591.6 1110643.3 513261 755026.2 1131129.6 872621.5 18808093.7 823777.2 8649370.8 1424257.4 404281.7 0 1304435.1 0 1205338.2 0 0 0 0 0 1549906.5 1311246.4 0 1340343 2255979 1078623.9 0 0 0 725653.3 1589387.9 0 1822893 770266.3 2093024.2 1615705.2 0 660349.1 0 974447.4 0 0 2510144 0 0 0 0 0 1916040.5 0 2416841.2 1497075 0 849352.9 2447801.8 1177008.8 0 918880.5 0 1512741.2 0 0 987767.5 2365339.2 0 0 0 0 4747822.5 0 866126.8 0 1190363.6 1860085.4 1609323.6 0 1084301.3 872444.6 3675059.6 963840.8 1158032.4 0 1509185.1 0 2526026.7 0 2269423.7 0 0 0 0 512.4159_22.6 - - - - - 512.4159 22.6 4 512.4308_25.4 0 0 0 0 1602663.3 1291605.6 1751998.1 1202904.6 2194782.5 883224.2 14925.5 3320358.9 0 1473809 1203796.5 129238 717735.3 1304779.8 769724.7 0 82146.7 2378993.7 975195.7 0 719756.3 0 0 0 2206453.4 0 0 2244447.6 446414.9 0 429739.3 392491.6 262708.4 345810.1 3519658.2 0 289331.7 1728523.3 1906770 0 0 0 796617.6 2435736 0 0 0 0 0 0 1802180.9 1165692.7 252531.7 0 0 218453.4 548045.6 770262.4 1736638.3 0 0 485308.5 2690421.8 1023536.3 2470142.4 0 1096620.7 0 0 0 0 0 0 21858.1 2137155.6 1206265.5 0 1280158.7 0 0 3282819.5 1721033.1 2171850.8 183103.6 1233902.8 0 0 0 0 0 0 1955289.2 2075767.2 0 0 0 0 0 0 1354579.6 425340 722557.1 915304.3 889996.8 1116877.2 1251292.6 303274.3 1420660.4 1141884.3 211217.6 490315.9 0 0 0 0 2453843.5 0 4629383.6 2065814.8 0 0 0 0 689524.4 726804.4 0 0 615117.8 426047.7 0 0 399046 0 0 1185835.9 1045589.4 1401614 658934.4 710859 540635.2 2821788.3 0 0 0 0 0 0 0 3462832.6 0 531633.3 0 456883.8 1072796.3 1343182.7 377096 1598422.9 611435.4 0 876932.3 0 918962.8 916525.4 0 3426932.2 0 0 0 1747307.2 0 0 0 0 864609.5 0 991267 2977475.5 868074.8 538437.4 0 749802.5 410554.7 760959 0 0 401292.4 538336.6 0 3798859.9 0 743784.1 636151.8 0 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12952828.1 13874688.9 15565452.2 12508209.5 12639015.8 12004252.5 6792027.5 12832779.6 12199087.7 13891656.2 17034353.1 13149415 12519092 14973324.9 16437770.5 18711187.7 15219181.8 12141915.3 14696692.4 512.917_65.8 - - - - - 512.917 65.8 4 513.0693_61.4 29204722.1 0 5339088 5423814.9 25421576.6 20598097 10183251.4 7497658.3 16750803.9 16364311.4 10176643 9713670.1 19224030.4 14533159.9 9311394.6 15248583.7 17266473.6 17587487.3 16232830.9 15127659 17381363.1 12825597.8 13066616.6 13685496 22714173.6 3564793.6 4212917.8 7730614.5 18622010.8 25095960 14957270.3 20577076.9 16860324.3 11358404.1 18954810 11593804.5 18616805.9 16470558.5 7337022.2 18940917.3 35609720.9 19056445.4 22392431.7 25895325 17509461.5 18588794.1 31588200.4 33369255.1 4112007.2 3992763.2 6871655.4 969756.3 4600294.2 6264653 17870679 26564723.3 13059656 20028217.5 19233541.3 12888763.8 23764762.3 22524764.9 15695754.8 9375645.9 14371433.1 24920411.7 27267453 10472458.5 30509774.4 24085570.1 26283995.4 18563972.6 20064927.9 24582219.2 6043693.9 4515537 18851251.7 14490301.5 21390395.5 20531596.5 22107582.5 13019168.8 34908352.8 10752656.2 13613109.5 12916482.2 17300721.6 14193298.4 17172745.7 11194168.4 14017546.2 18685624.2 10181798.8 21979245.9 25200969.8 10606320.8 18403598.8 2728383.2 2025666.3 0 0 3628579.9 3764017.1 7232737.9 22826033.8 9934831.1 21865222.8 19230483.1 31929832.7 25936328.9 16957163.6 10876581.7 17243310.3 14218877.6 28264961.6 16020518.9 19997670.5 9642339.9 9972606.3 19788410 13428292.7 19227745.2 21133503.7 3681589.1 22645655.2 21281653.3 30803960.1 12069673 8230568.6 9747342 9319292.8 18618333.8 23038516.8 18619445.2 20812449.7 10528401.2 8567859.5 34651737.5 11266398.4 26120982.5 16212375.9 18715854 12961849.1 15016846.1 19326497.7 16616015.8 6546729.1 8211980.1 3518126.8 2536263.3 5430300 3261330 10107057 7731205.2 24686732 6927061.4 26467986 8236671.9 15872395.3 30846398.5 23988988.9 24961730.5 18845045.1 22035511.1 26574911.7 25818775.5 25176943 19528087 8506970.6 13914802.1 11230334.2 17397743.6 12629799.1 2469964.8 0 17697384.5 26076354.1 9444786.1 15084041.5 23557310.6 23828417.8 16047639.8 12324985.4 20994567.2 10590666.7 17277494.1 8218392.4 14544572 9156702.3 24247761.6 15772157.6 11226693.1 18306444.2 15264360.5 15765121.4 10736337.5 8279040.3 4462942.5 0 0 2688771.4 1375710.8 19695024.5 14120192.6 11485677.5 11354610.8 14953352.9 13740799.9 8476970.4 30164658.9 22117953.4 20604057.8 21659611.4 15163506.9 24243119.8 18091939.5 17160043 12221079.9 23666327.8 17413715.8 23035755.8 23052765.5 5303401 4544671.3 23257304.5 17255331 18807458.3 12492823.7 10615847 17251611.6 18247375.1 10420548.8 14781001.7 16829441.1 0 21799141.2 14632511.4 6361405.7 20243297 27224866 11372722.6 25542929.7 12311400.7 40868.5 1187767.6 0 21405974.2 513.0693_61.4 C03187;C03319;C03442;C06622;C07277;C11909;C11912;C11922;C11927;C11928;C11932;C15189;C18029;C20682 dTDP-6-deoxy-beta-L-talose;dTDP-beta-L-pneumose;dTDP-L-rhamnose;dTDP-6-deoxy-L-mannose;dTDP-6-deoxy-beta-L-mannose;dTDP-beta-L-rhamnose;dTDP-L-dihydrostreptose;dTDP-4-oxo-26-dideoxy-L-allose;dTDP-D-fucose;dTDP-alpha-D-fucopyranose;dTDP-3-oxo-46-dideoxy-D-glucose;dTDP-3-oxo-46-dideoxy-alpha-D-glucose;dTDP-3-dehydro-46-dideoxy-alpha-D-glucopyranose;dTDP-6-deoxy-D-allose;dTDP-6-deoxy-alpha-D-allose;dTDP-4-oxo-26-dideoxy-D-glucose;dTDP-4-oxo-26-dideoxy-alpha-D-glucose;dTDP-4-dehydro-26-dideoxy-alpha-D-glucose;dTDP-4-keto-26-dideoxy-D-glucose;dTDP-4-oxo-26-dideoxy-L-mannose;dTDP-4-oxo-26-dideoxy-D-allose;dTDP-26-dideoxy-L-erythro-hexos-3-ulose;dTDP 1-ester with 26-dideoxy-L-erythro-hexopyranos-3-ulose;3-(4-Chlorophenyl)-2H-1-benzopyran-2-one;3-(p-Chlorophenyl)coumarin;dTDP-3-oxo-26-dideoxy-D-glucose;dTDP-(26-dideoxy-alpha-D-erythro-hexopyranos-3-ulos-1-yl) ester;dTDP-alpha-D-fucofuranose M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-H2O;M+H-2H2O;M+H-H2O;M+H-2H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;2M+H;M+H-H2O;M+H-2H2O Multiple NA;InChIKey=ZOSQFDVXNQFKBY-CZRCVJRHSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 513.0693 61.4 4;4;4;4;4;4;4;4;4;4;4;4;4;4 513.3366_44.3 11005243 5191389.9 7720590.6 8346948.9 10405934.2 18613463.3 20419584.9 21057176.7 13791443.5 16514518.9 11228216.3 15469960.7 8307571.1 13749323.5 12712704.6 19160205.7 16828743.3 12459987.3 15332311.2 9128722.2 11428230.6 11433698.2 8571941.9 17141625.3 13886667.3 7555725.6 7569192.3 11890268.9 14428886.6 10978608.1 20562310.4 20825148.6 12865102.2 9621315.1 18501710 11477766.3 17339832.6 12797700.3 17755916.3 12776343.2 14971633.9 13276762 12176524.5 9368898.2 17837582.4 9370393.1 16960517.1 14529875.1 6326541.9 6710533.8 8303717.5 7347662.3 8847969.2 8626302.1 14061282.4 15878517 14033908.3 14510112.1 8346518.8 8857488.9 15071616.2 9326604.6 12736684.9 21466921.9 16080211.2 10303483.8 14752479.7 9080031 8587575 10090352.6 12720954.3 17554555.2 11795190.5 16194077.2 8739805.2 8662279.2 16775355.2 19189054.7 15042165.4 10539179.2 19333071.5 10055623.2 13357100.7 9171619.2 18359549.9 24772395 14146633.3 15958393.6 9713498.6 9366146.8 16280628.1 19923524.3 12173635.5 17493164.3 9564059.3 15799562.5 5692482 8578756.7 9160520.4 7761975.8 6116127 7281949.8 8349657 11350991.4 14792098.4 10558303.4 16019526.7 11945227.1 11998307.7 16008536.2 11111670.6 10851095.4 12042978.6 17725609.1 13038865.3 14570704.4 19249723.3 11816361.4 15447529.3 16507445.5 13167117.4 12345366.2 21157285.6 8299964.1 16903240.8 13417615.7 22010222.4 15404108.4 11027252.4 15169357.6 12841354 16819244.1 19566200 14891984 11735993.3 6644820.8 13958797.7 2881744.2 14245643.7 13469550.1 12115451.2 19063721.1 11872135 17280055.2 8250640 11062744.1 8581263.7 8235127.3 6012887.3 8527059.9 7839693.1 7268039.6 16958247.9 15568594.5 7849147.3 13622977 12456838.6 12996218.5 11116436.8 19057888.9 15254613.3 16631045.2 12250784.4 9245463.2 24424398.4 14926323.2 8365610.8 8427215.4 11071857.4 12202145.1 8482507.3 11555945.9 16142964.9 9410265.4 7980569 18444121.4 12056338 18545922 17145872.1 16224035.3 10862426.9 14438595.7 9347116.8 16530482.1 15612968.2 9936905.8 16625838.7 12128507.5 16320626.6 14494125.8 12283482.7 11403268 28016583.4 16001090.1 14430099.1 16443416.7 9116483.4 9137703.5 8499996.2 7827067.9 8908195.6 8993900.2 10469793.1 14805987.6 13968903.5 10595087 9489593.7 11176036.1 13995387.3 9584374.6 15426492.5 17530189 18414586.3 10449768.9 12733342.3 16853643.1 11426373.8 12210004.4 15612109.2 19781392 13780578 9747837 8855251.6 9575522.2 8161027.4 16168501.1 11368868.1 16454105.8 9193885.1 14157144.5 12133767.9 14484627.5 16439430.6 9662458 21582589.9 16937345.6 17467975.3 16186053.1 12717169.1 10811765.4 30560244.4 11919938.2 10697573.2 8889938.6 8863362.3 8254074.3 13204024.2 513.3366_44.3 C19898 Manzamine A;Keramamine A M+H-2H2O Unique NA 513.3366 44.3 4 513.4704_24 1105356.6 0 0 250034.5 642920.8 656550.8 334334.9 566695.5 2089974.6 2022283.6 387060.7 508902 415485.3 334819.4 146409.1 12790.4 249248.6 179183.3 1300633.4 940760.3 643540.2 1864586.2 471418.6 1408090.6 671275.2 497485.8 0 1427511.1 1333215.8 1000402.6 175020.5 1006424.5 576546.4 984912.4 711079.8 897728 1516396.8 608111.5 0 641533.1 1113112.1 1620427.3 382060.5 933466.3 6577844.7 1295490.1 182787.5 268823.4 0 0 769632.5 0 0 0 743077.2 331917.4 220431.8 0 906601 1600157.9 397645.2 46552.6 486413.5 79073 128566.3 2221025 1124703.3 1387122.7 1602884.6 68405.4 0 832417.9 1736576.8 144792.9 1252907.1 0 1225327.3 1607650.7 1042242.7 2506259.9 309260.2 3094178.8 622005 1261578.6 1419703.8 1521494.7 2054368.9 232889.6 1256072.6 729005.5 0 288865.6 1201449.2 305821.1 234428.3 2315831.9 0 457251.8 2734040.2 0 58539.7 0 523700.3 65046.2 193732.9 0 1376377.2 1007919.1 449737.1 692587 425079.1 1395714.5 321640.8 329657.9 0 387694.8 0 421519 1010170.3 1003109.9 604270.3 756824.3 104504.6 4621614 322685.2 1076837.5 0 301370.2 0 972275 1681058.3 17188.5 1200931.7 896753.6 761800.6 0 854538.8 0 1545540.8 805168.8 1271593.9 977569.7 478740.4 866584.4 1561549.7 3812907.7 2173963.8 641916.8 1565115.6 1276664.4 311246 302988.7 0 358015.5 584006.6 1027926.2 911702.1 513853.6 718505.2 430020.5 586172.1 456312.9 0 504467.8 0 847559.9 627209 579666.6 710316.3 465055 627154.3 3657813.1 629240.8 304713.3 1856322.7 558216.3 0 426052.7 687077 694969.8 489096.1 656360.7 364045.2 469990.8 473565.5 309081.2 453511.3 4052386.4 505623.6 468880.9 656515.3 442789.9 621320.5 732402.9 547641.7 672794.9 6485237.1 327859.6 662776.3 273382.6 328635.3 0 882779.7 880572.8 762237 1056097.6 1086671 588857.1 876376.4 292032.8 5781703.8 5482268.8 613230.2 212262.7 1006157.2 905307.4 545629.4 661609.9 539057 455739.5 942384.4 1309891.4 110211.5 0 1060096.7 392321.2 651954 770262.1 621886.2 679401.1 472244.3 569157.5 444375.9 411422.2 0 407781 762384.4 723701.6 302607.5 528891.8 374792.7 387995.6 583486.9 301351.9 0 643284 652968.9 513.4704_24 C08484 Epoxymurin-A M+H-H2O Unique InChIKey=BUQYQSMGNYBXDM-QOCHGBHMNA-N 513.4704 24 4 513.7952_54.5 880107.2 3153626.8 1844991.8 1095406.8 3248432.9 3226844.5 2586867.2 2859586.7 3548649.2 3161330.8 3401458.1 2881820 2735706.9 3334227 2362914.2 2300390.1 2606281.5 3599397.6 3119197.7 2909722.8 2611698.5 2876238.9 2613077.3 2696162 2729599 1790136.5 1742513.1 2510691.6 3222165.8 2883531.5 2881630.5 3590374 2929043.6 3058184.5 4202922.9 2645770.4 2693177.6 996519.9 2784590.6 2675711.4 1326816.3 3251227.2 2604868.9 2714875.4 2865412 3096895.9 2866720.1 2336129.4 2139484.3 1588462.3 1864793.2 2179541.2 2194318.3 2335252.8 2793078.6 2828982 2631873.6 2672379.5 3480391.9 2594665.2 4235211 4059914.7 2224474.2 2872122.9 3862240.7 2996272 2725303.3 2722427.6 2964976.2 2628669.3 4404670.4 2794303.4 2433259.8 2528036.6 1924006.6 0 2560061.3 3143643.2 2352443.7 3317292.4 1569604.6 3021684.8 3916583 2132048.6 2495129.8 2803929.9 2812991.9 2588487.2 3324723.3 2026873 2875700.1 1506475.3 2390089.4 1555798.5 3046460.2 2465050.2 2549998.2 991041.9 0 2171827.4 1378125.4 3989494.8 1444010.7 2648314.6 2263819.3 1389917.1 3219294.6 2963051.2 2619513.5 3509720.7 3344406.2 3275394.6 3028886.2 2722066.7 3178913.7 2363705.2 2300971.2 2429773.2 2745626.4 1518389.7 2734197.5 4041174.8 2795240.4 1489679.9 2450085 2703964 4189722.6 2507848.7 2480523.7 2570375.2 2570653.5 2504844.2 3222333.6 3190416.6 2506887.2 2315528.8 2363240.9 0 1784263.4 1842775.6 2726491.2 2736775.5 2835530.4 2213645.8 2840619.3 3861507.2 0 1985853.6 3612511.9 2163080.9 1773641.5 743082.9 2798226.9 3007693.6 2702054.7 2916211 2463039.9 2569133.6 2077121.6 2980591.2 2856942.8 2935926.6 2612297.7 1539274.2 3536575.5 3820631.8 1922006.6 3312726.3 3323647 1831410.2 2147522.3 2788595.4 2730715.3 1594283.5 872460.5 2135601 3117132.2 2824446.4 4072387.7 3331871.5 3005495.9 2902056.7 2385428.8 2420706.8 2831980.2 2759073.5 3077140 2657356 3485082.4 3284423 2080562 2900368.9 2832976.2 2990780.3 3007631.9 3155439.9 0 0 2152892.8 2595758.6 0 0 2463377.9 2530594 2909417.3 3466694.3 3574581 3155577.8 2579815 2270376.4 2763100.9 2728916.4 3103499.7 3007475.3 3397647.8 2343317.6 3304174.1 2374378.2 2612394.7 2967891.2 2427135.7 3517067.4 1429803.3 3904376 2954527.6 3864502.9 2775663.3 3376522.2 2628030.3 2619429.8 2413965 2384953.9 2309612.7 1955430.5 0 1964016.5 386614.7 3004282 2437554.8 3055008.1 3075696.8 3080860.5 2131768.9 1478280.8 2041297 1608941.7 1765590.2 513.7952_54.5 C05370 Calyculin A M+H+NH4 Unique NA 513.7952 54.5 4 514.0976_69.6 0 0 0 0 0 0 0 0 0 0 0 0 0 283980.7 580404.1 0 0 0 0 0 0 764933.7 0 0 0 0 0 0 404840.7 0 128655.2 0 0 0 0 2350263.9 0 0 0 0 0 0 624751.1 1682247.2 0 619705.9 0 0 0 0 0 325370.8 0 0 0 0 365113.6 340432.4 1684020.9 0 0 905433.9 0 0 294599.4 0 0 0 848529.9 0 777386.5 1305879.5 543253.1 382303.7 0 0 0 602680.8 1603827.8 83049.8 0 0 0 0 0 0 1060765.7 0 0 0 0 0 0 0 1636525.9 0 0 0 0 1396413.7 0 0 0 0 0 0 1682419.5 633676.6 0 1588687.5 0 0 0 0 473503.7 0 0 0 0 355999.6 0 0 0 0 0 0 0 637005.9 0 0 0 0 837139.4 3361341.2 0 0 0 0 832455.4 0 0 0 0 0 0 0 0 0 1195279.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305124.7 23490.1 0 0 1240377.6 517625.5 0 0 0 0 1515212.7 0 0 0 0 0 0 840631.5 0 792294.5 0 367484.2 0 0 0 0 0 0 343583.9 0 2100177.7 0 0 0 0 0 0 0 0 0 1252563.4 107533.7 2633633.7 0 1136090.7 2415134.9 0 0 0 1474302.7 0 392359.8 1363774.9 0 283142 0 0 0 234315.6 0 0 433586.9 656353 0 0 685012.4 0 0 0 0 311905.1 0 0 0 0 0 674142.2 0 0 0 0 0 693650.5 0 514.0976_69.6 C06626;C08529;C11910;C12443;C14094;C14095;C18030;C18092;C18563 4-Ketoanhydrochlortetracycline;4-Ketoanhydro-7-chlorotetracycline;4-Oxoanhydrochlortetracycline;4-Dedimethylamine-4-oxo-anhydro-7-Cl-tetracycline;Kalbreclasine;dTDP-3-amino-346-trideoxy-D-glucose;dTDP-3-amino-346-trideoxy-alpha-D-glucose;dTDP-beta-L-daunosamine;2-Carboxy-2-hydroxy-8-carboxychromene;2-Hydroxy-3-carboxybenzalpyruvate;3-(3-Carboxy-3-oxo-1-propenyl)-2-hydroxy-benzoic acid;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;Bensultap M+2ACN+H;M+2Na-H;M+H-H2O;M+H-H2O;2M+ACN+H;2M+ACN+H;M+H-H2O;M+H-H2O;M+2ACN+H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA 514.0976 69.6 4;4;4;4;4;4;4;4;4 514.3152_25 0 1443531.5 0 0 5350894.2 6692287.7 7276748.9 6973148.5 4988334.4 1480917.3 2752398.9 6091504.5 27346496 7369458.4 4791404.7 8163342.1 6263289.2 14169424.3 1134888 6178811.1 6702892 2993968.9 8250433.8 3345133.4 14295162.4 0 0 4446362.1 3599352.1 8847286.9 10228530.4 3869851.3 1148832.1 2210065.3 5454169.2 4755340 4590039.1 6377823.4 5827736.2 29591119 7603855.2 4765944.4 2735050.7 3122860.7 3354988.6 6386003.6 6060135.3 2662256.7 1139567.9 0 0 0 0 0 9886620.7 4405404.9 6184430.6 7094936.8 7389696.2 5233530.3 4716015 6272507.7 9268114.3 5594201.5 6043549.7 5417179.3 6567445.5 6724580.6 4321960 10738419.4 7527212.2 10723767.2 4098971.2 4911893 0 0 38994613 5493390 6155779.1 8802473.4 4764629.9 5352457.2 9587535.9 7427173.7 3507921.2 6048081.8 4300234.3 4301068.8 7143362.4 7028418.6 5137987.5 5130350.1 5981742.7 5290036.6 2143819.9 4092372.1 1557049.8 0 0 1021960.4 0 0 0 3440073.1 5385827.3 5443543.5 3058509.8 14844067.7 2504596 7260243.8 4191936.1 4968747.4 7658228.4 4713322.1 454393.1 6035897.8 0 1670186.1 4878601.1 1026598.7 7455186.2 456247.5 4626352.3 0 1935570.9 3078102.1 742701.6 6661300.6 5601248.6 4707622.7 4531704.2 3725594.9 899011.4 5903106.6 7415355.5 24683516.9 16366605.2 733542.7 21309625.1 2300684.8 6818957.3 13404203.2 5341121 14521364.6 9147851.9 5022465.4 0 0 432692.8 0 0 0 7523975.3 3713770.3 4692753.4 5401380.5 2502066.5 13821346.2 4401491.2 3784642.4 7398886.7 6996791.2 5390085.8 6827175.4 1948742.8 4494166.8 2776010.6 8066199.9 8380063 6496382.2 7413950.8 5761812.7 8157364.7 0 0 2446590.4 11082527.6 12111689.4 11425036.9 10324965.3 7262124.8 9264705.7 11322075.6 7739418.1 14061381.7 4963572.1 11043263.1 13162790.4 37649485.2 11519420.9 5307564.2 3567069.2 5398797.8 5947717.2 5227808.7 5918152.3 0 0 1992470.6 4840564.9 0 0 6297655.9 8553028.1 11008651.1 5046707 3233704.5 7416396.9 4739286.2 0 16433372 7206214.5 6529660.5 15939248.1 5557609.1 2873226.8 937723.1 4081942.8 5248202.6 17065305.5 11656889.7 5553725 0 0 7100528.4 2362096.3 4972192.4 2991603.1 10908560.3 3471652.4 9733060.6 3303190.7 11427222.8 8622731.8 0 6772467.3 5407066.3 3652960 935885.4 9393690 6718640.7 5663649 30400782.3 0 0 2237447.6 1803710.3 514.3152_25 C09286;C09940 Absinthin;Chaksine M+NH4;M+ACN+Na Multiple InChIKey=PZHWYURJZAPXAN-RTZCNPNXNA-N;NA 514.3152 25 4;4 514.3406_44.2 1106654.9 0 1757918.1 1453049.2 1357223.4 0 2700824.3 1041315.6 1261582 1685422.8 713861.4 1399006.6 0 1106108.1 1132830.8 1751789.3 2437369.6 0 1416684.4 0 1893025 1442493.2 0 2770738.2 0 575092.8 349794.7 234438.6 1510506.7 0 2844670.8 3985086 1485307.3 796477.4 3082855.7 853045.6 2518166 1079646 2076536.5 0 1608379.2 1121741.3 1431867.4 721815 1066787.4 0 2203802 958771.6 2181586.7 231215 3195573.2 800394.4 0 1217543.3 1580807.9 1185690.7 1309587.1 1293415.8 0 0 1409610.6 0 0 1243799.1 1573069.1 0 1854785.3 0 0 0 0 2828348.5 1091916.9 1342453.3 0 1029810.3 0 1671679.3 0 0 2518344.5 1442142.2 0 0 1607010.4 2686237.7 0 1529902.2 0 0 1245677.4 2875841.8 0 3342098.5 1667911.5 1616187.4 0 1849464.2 245158.7 0 3315091.3 1531295.1 252478.9 1119135.8 2082154.7 819523.1 1658821.8 0 1232510.5 0 1082129 974292.6 0 1676179.9 717820.9 1164048.1 1893362.8 3599172.7 0 2925456.8 2780348 626046.4 1714082.2 2010555 1581163.6 1019792.3 1712384 1520075.6 1129586.6 1294407.4 1121272.5 1066000.4 1471202.3 4112329.5 1078618.6 0 0 0 0 682413.2 0 2256187.6 0 0 0 0 0 0 1079394.4 1723774.6 1048862.7 599095.4 0 1304184.4 0 0 1283341.7 0 1070681.8 2137713.8 1366793.5 0 0 0 3031319.9 0 5403374.1 0 0 0 0 1381201.3 1667070.9 1700884 989720.1 1868648.5 0 2493285.3 0 1628680.1 0 0 0 1814024.2 0 0 1914205.5 1462828.1 1585123.1 1178728.1 1280898 0 0 1409010 1729757.4 0 559223.8 0 0 0 3132445.5 926739.2 0 0 0 1103770.9 0 0 0 678697.5 2083413.8 1505197.1 1675852.3 0 1146440.3 2121076.6 1142854.5 2710703.6 891363.2 0 0 0 517256.1 256023.7 0 916381.7 0 1512514.2 0 1985078.4 1858104.4 0 2245063.5 0 357634.3 1664441.2 1778679.9 1617966.2 1761735.8 0 3655580.5 0 0 503353.4 3311731.2 0 1307911.5 514.3406_44.2 C08834;C16500 Polypodine B;2026-Dihydroxyecdysone M+NH4;M+NH4 Multiple NA;NA 514.3406 44.2 4;4 514.5612_58.8 0 6104815.8 4409023.9 2838054.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3137722.1 2990592.1 0 0 0 912820.3 0 0 0 20948549.6 0 0 0 0 0 0 0 0 0 0 0 0 0 3198669.8 2987209.4 4403433.5 2694984.6 1810225.2 1722994.3 0 0 0 0 0 0 0 0 0 0 0 12792784.2 0 0 0 339840.1 0 0 0 0 1778975.9 1970618.6 0 0 0 0 0 0 20424575.9 0 0 0 0 0 0 0 8156527.3 0 1425225.8 0 0 0 0 4871951.4 2594324.9 5039023.1 3275249 2767986 2522971.1 0 0 0 0 0 0 0 0 0 0 0 208574.2 0 0 0 0 0 0 0 0 2455080.4 0 0 13689082.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1972273.3 1835162.8 14713261.4 6007071.6 1566788.3 4190984.4 0 0 179123.8 0 0 0 0 0 0 0 0 0 0 5491093.3 0 0 0 0 0 0 0 4679709.6 4354678.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2694947.2 2445763.3 11392846.1 3959767.3 4146387 3690020.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3515210.6 3487534.9 0 0 0 0 0 0 0 722135.5 0 0 0 0 0 0 0 0 0 0 0 4478428.7 3881941.5 3937906.9 0 514.5612_58.8 - - - - - 514.5612 58.8 4 514.6572_56.5 4117821.9 21295992.7 12084682.8 13916516.8 5239123.7 7205741.1 4747791.5 4557304.9 5788503 6095228.5 5018901.4 4271560.7 4519490.4 5713025.3 4562418.3 5515508.8 6628197.2 6242931.6 5645406.9 5155953.7 5194547.8 6486374.1 6552069.6 5371618.2 6504883.5 13922650.9 14108621.8 9104956.1 6275325.4 7758718.4 5746069 7894491.3 6210655.3 5347271.9 5979195 4955872.2 5762550.5 4944236.9 5453295.4 4958249.1 4148673.3 6777065.7 6392440.8 5064329.1 4275810.2 4318859 4421021.8 5947173.2 13473577.3 13160563.4 17749112.3 21254644.8 14232082.2 13902742.4 5060716.6 5524875.4 5437263.5 6113627.4 5593604.3 5274311.6 6098132.8 4742823.2 7278321.6 4710995.2 4082292.7 4748507.7 6450907.8 5098752.4 5842992.3 5126546.6 4821573 6587558.8 5227472.2 4845541.2 13584975.8 16839841.2 5095738.8 4803681 5038016.9 5020178.3 5326005.1 4488185.3 5544137.1 4832764.7 5310149.5 5440811.7 4840362 5100452.7 6116911.1 7996566.1 5501864 5590793.5 8927407.2 6151916.6 5336371.1 5140734.3 6196339.1 13179307.1 12913070.9 14386879.4 20385129.6 12589444.2 18582352.8 6119478.7 5913656.9 5118910.9 5154882.6 5269247.2 7044116.5 5041993.3 5809005.1 4938436 4903170.5 5366191.8 6715273 5966185.2 4810652 4785192.7 6009134.6 5861416.1 6136863.3 5968545.2 6074218.7 14089979.7 5461749.7 5905436.2 12189279.4 5439931.6 5231068.6 5535103.9 5661940.9 6460718.9 5539839.3 5344647.6 5276580.7 5813254.7 5693252.8 6674976.2 6048863.8 4984094.2 4691955.5 4687421.9 5123442.1 5321128.7 6467267.1 4324638.9 16586084.6 13562125 0 19885082.2 15610178 9169816.6 7298548.1 5294804.4 7463845.2 6331684.9 5977352.1 5279571.5 7207747.8 6401256.1 6728351.8 6272273.2 6043243.7 5423352.9 6114775.3 5689015 6289795 5232014.6 5265640.5 5876384.5 4688805 5330794.9 5129534 12364772.9 7744205.6 4381744.8 4650384.9 4795934.4 4397931.4 6285934.9 5446646.1 5316635.4 5406338.5 5256691.5 5425937.7 5641889.8 5272235.2 5696222.3 5407311.2 6092827.7 5535565.5 4848084.7 4209360.2 6046137.1 6438053.7 6084042.9 18220082.6 18931415.3 15565449.2 21253933.2 13459488.9 13388901.4 4861610 6733285.3 4800771.8 4369475.6 6129622 4966251.6 5455617 4350341.9 5243400.2 5959838.7 9141542.5 5312266.9 4441490.1 5179265.9 4858411.1 4521015 5546850.5 4876009.9 5197400.9 5452389.5 15386053.6 13466996.6 4786507 5886763.5 5570616.7 5198410.1 4525168.2 5568381.4 4609346.9 9179651.9 4675252.4 5222576.3 14767307.6 5208273.2 5597593.7 4992506.2 5148007.7 6205626.4 5362775.9 7349614.5 4777596.7 11379791.7 11927608.9 11656164 5140533.8 514.6572_56.5 C05279;C05280 transcis-Lauro-26-dienoyl-CoA;ciscis-36-Dodecadienoyl-CoA M+2ACN+2H;M+2ACN+2H Multiple InChIKey=ZSJRXHRCABOSNC-XRUZZFSQSA-N;InChIKey=KEPSPLQXVPROMK-GXFXHJQUSA-N 514.6572 56.5 4;4 514.8104_58.4 0 0 1047634 853704.5 885100.7 1321721.2 2360610.7 1718827.4 1957882.1 1300321.4 2351441.8 1830340 1288192.7 1815606.6 2055081.2 1674615.9 1444707.8 1405423.4 1565644.1 1308117 1427900.5 1419649.8 1842345.5 1952534.2 1607483.9 0 3893101 1617057.2 1449731.6 1647214.7 1479793 1503484.2 0 1728160 1406297.9 1673966.5 1423854.7 1588895.7 1945168.5 1263563.2 1081470.3 1554852.1 1654945 0 778642.1 1416473.5 970649.4 0 3162817.2 0 0 0 1027492.5 0 1569692.6 1379076 1818996.6 1272139.6 1853666.1 2391800.4 1374083.5 2256228.4 0 1576864.2 1648231.8 1574387.4 1812273.8 2558377.8 1581962.6 1604052 702611.9 1665462.3 1243783.9 1292784.5 0 0 1587390.5 1656293.9 1266996.4 2090145.4 1319584 2068373.4 401025.7 2358737.2 1606495.7 1993619.3 1404245.1 1704187.4 1675605.7 2168114.1 2212943.3 1098908.4 1240447.9 1779789.5 1451898.9 1616108.9 851749.8 0 113809.7 0 0 0 0 2180285.5 1133854.3 1876346.7 1503872.8 746379.5 821509.8 1017907.8 1881428.8 1985708.8 1057232.2 0 1488910.8 1071066.4 1243262.7 2061662.4 1921053 1344246 1818136.9 1847466.7 0 2800618.5 1192577.2 709904.9 1483408.1 1822563.5 2277594.3 1711354 2476319.7 1588169 1365467.5 1612735.1 1055448.8 2308438 2427573.2 1562031.3 1590429.6 0 1643123.8 911609.7 1612477.2 1340772.4 1602676.6 2098225.8 0 724099.7 0 0 0 0 2154495.5 2295720.3 0 2281548.9 1269120.4 1489789.6 0 1267386.8 1490295.3 617188.9 1564807 1349044.2 1225709.8 1345571.8 1118453.5 1090749.4 2726639.3 2182096.7 1488936.5 0 1667104.1 0 0 2091575.5 975610.4 2107714.9 1255859.4 2947298.4 1931520.5 1554878 1741906.7 911722.8 1507090.4 0 2038573.7 1411694.5 2024212.7 1035130.7 1039770.1 1279865.7 0 889478.8 1104571.7 1876222.6 2376928.8 0 0 0 0 0 1300862 1915055.3 2130977.5 0 3675643 0 2216623 1054118.3 1593470.5 1945489.8 894834.7 2154902.1 1451991.9 1541437 1396217.6 1423580.1 1023382.5 1696622.4 1305641.9 1844866.1 0 0 904284 1299689.9 2316439.3 1829361.4 1839979.5 0 827675.1 0 1329863.1 1401393.4 0 1214339.6 1285391.7 1813032.8 1536269.1 1468668.7 2083900.9 1563270.1 1648914.8 0 0 0 593808.9 514.8104_58.4 - - - - - 514.8104 58.4 4 514.8399_58.3 4398869.7 0 3136649.2 803909.9 4827258.6 4188458.8 2178741.9 1673303.7 4654166.2 4213732.6 2731160.9 2353967.1 4104612 4192788.9 2702694.3 3430334.8 3752505.5 4495000.6 4180158.7 4292061.6 4106213.6 2421097.8 2709933.5 3117825.5 5220382.8 0 2623296.5 4940450 6758426.8 3869492.9 5625949.3 3939704.8 5436184.6 2866837.6 4469435 3029937.5 4756158.8 5598981.4 2368119.8 5245174 7046994.5 4292671.5 4686634.4 5821537 4034959.8 5102935.3 7810771.3 6510963 3343030.9 2586934.3 4909679.8 2320081.1 7893949.8 0 4907149.5 4394603.6 3796021.5 4838756 3549311.6 3057065.4 4351671.8 2326528.4 5140322.8 2493709.4 3171010.6 7486482.9 5067913.8 2899669.7 4345590.4 5016929.6 3353616 5590837 4837644.1 6537506.4 7775748.5 7402115.2 4793560.5 3567942.3 4239910.4 4653624.3 4625765.1 2603540.5 5704190.5 3682959.9 3030977.2 2913757.9 4259433.5 2630836.9 5763462.1 2724675 3980176.8 4258675.7 4317602.6 2651881.2 2752128.3 3118512.5 4733326.1 2226706.2 3256026 0 3637717 3155511.7 2817988 2230012.6 5339352.6 2988222.4 4944654.1 3739463.8 4957093.5 4933753.8 3875862.5 3418671.1 4634940 2568116.2 3995722.6 3673220.1 6627168.6 2773815.9 3596160.3 5009449.7 3309718.4 4034923.3 2995497.4 1984334 5285499.1 5026274.9 4711958.3 2910948.4 2935695 2946961 3604644 4003829 4301297.5 4880185.9 5253256.1 4673710.5 3050988.1 11895547.8 3638964.6 5075341.2 3967223.7 4461057.3 4403638.7 3314073.5 5219393 3374104.8 2966796.1 3051781.9 5188087.7 2354642.1 2859162.8 0 3648937.8 4405903.7 4142370.9 1401032.8 5625110.7 2325789.6 2863634 4473047.7 5955917.1 4074509.9 4980477.7 7369999.8 5615492.4 5272585 4694987 5493742.7 2665036.1 3606993.9 3428356.7 4271748.8 2860098.4 1977219.4 0 4321538.1 5938397.7 2848242 2514680.3 5406479.4 5569204.9 4451991.9 3910155.4 5144367.2 3472208 7109668.1 2207311.1 4547752.2 3028284.1 4981819.7 5221305.7 3887615.3 5161053.7 3161139.8 4082721.6 3429618.2 2921438.2 0 1253837.2 2708018.4 1489734.2 5171134.9 4678066.4 2395455.1 2882328.5 3760345.8 3934860.1 4131013.3 3365851.7 6193226 3966793.8 4227852.3 3554342.4 4198391.2 5842973.9 3847529.4 4551377 2452811.8 5205920.4 6411937.5 4695872.1 4484599.8 1872200.9 5181920.5 4697759.1 2414285.8 2377765.8 3069748.4 3380076.2 3272983 3186102.7 4826620.2 4175659.6 4602961.8 10586263.4 4877078.1 4267332.3 2873580.5 3944391.6 4257943.1 3078395.9 4523270.6 3224579.3 0 0 0 4518934.2 514.8399_58.3 - - - - - 514.8399 58.3 4 514.8749_63.9 4505898.4 29355474.4 17526713.2 18112622.1 6303692.1 4847657.3 5390432.8 3000967.1 4740501.3 3324507.7 5003447.6 4311919.6 4237422.7 5505873.8 5568949.4 4145053.4 2359518.1 7741464.3 5472746.9 4082745.9 7817409.6 4092765.6 4704503.7 5110598 4715817.3 21025611.4 19355687.7 9481162 7941586.1 4521223.9 7150630.6 5591267.5 11822173.8 8328683 4742691.5 3887599.6 5008338.7 4796924.8 5787892.5 2908838.5 4267202.6 1987517.4 6427496.6 0 4698117.5 4209233.6 3766259 6860089.1 16166859.1 16889070.5 28425892.7 29321086.6 21227309.5 23962176.8 6168770.1 3211062.7 6986514.9 8196163.8 4574861.5 4467314.2 5502966.2 1503673.9 6634186.2 4770792.7 2518137.9 8354467.3 3190409.9 4083166.4 3654304 5150293.3 4276307.7 8082014.4 4802624.5 5765929.6 16695557.8 16759605.6 5761623.9 4415460.2 6170376.5 4789371.7 5371432.9 3480933.2 5082758.3 3453458.9 4377169.9 4973052.7 6812630.2 4675676.4 4325402.2 7256701.2 3601005.8 5339569.4 8806139.2 3665134.8 4348771.3 4427597.6 6460692.8 16104335.7 15315966.6 27766238.8 25093338.3 14513968.4 13534295.8 3513135.1 3654199.1 4508381.1 6461141.5 7432768.3 4007302.4 5225507 5661666 5104791.3 4436140.4 6340547.8 5447555.7 5256718.5 7994711.1 2045412.2 5962638 5524047.6 3510628.7 8396612.5 6176631.7 14756986.9 4235695.1 4812025.4 5404507.2 8232469 4193314 4103822 5970774.8 6434124.5 9125231.7 5937910.9 5962738.9 5526383.6 3837492.1 4062907.6 2534914.1 8378757.6 5732996.5 6120375.5 8197362.8 5989078.9 6753383.8 5404638.5 20069408.2 21482176.7 38085402 25970625 22129342.5 14848150 4594809.2 3075855.3 5801388.7 4931984.1 3124267.7 3522022.8 9335084.3 6247362.5 5789979.8 4167502 4752149.5 7568924.1 4461568.4 8587686 6754851.7 4757879 5631417.1 2030734.6 2804451.7 5142877.1 5520089.8 20737606.1 15307614.2 6237116.3 3530981.3 2321123.1 4955938.2 4556009.3 4049672.9 4412714.6 3274905.8 4312536.6 5163498.3 5518776.5 3871287.4 6756788.7 6289044.2 6552291.3 16102412.8 3872048.4 6518705.6 10224659.5 5853296 6395574.3 18967331 13522436.9 30201848.6 30027032.6 16313771.5 15692960.4 2276661.2 4186594 4572994.5 5680072.6 994810.6 4096893.6 7763833.5 3423044.5 6120875.4 2223573.4 7930521.4 6107684.6 5901178.2 4300231 10736525.2 6046468.5 6455216.8 7082856.6 8688142.2 6556578 18458156 20045840.2 5656078.7 7757249.4 9898636.9 2904809.5 2562494.7 3765334 6121330.6 9403217.7 3467634.6 1601152.8 865117.3 6136070 8522071.5 9275732.4 4074070.5 3388169.1 4441380 3843911.9 1343510.6 15692074.9 17278689.9 25982193 3462128 514.8749_63.9 - - - - - 514.8749 63.9 4 515.0059_59.7 3657787 3646031.8 11333633.8 13371432.7 6321198.1 9309828.4 16154199.6 17206058.5 12254593 8984712.9 19339321.1 15306928.1 7906339 12278027.9 16805678.7 12175535.5 10666444.1 9739812.1 10657805 10978580.1 9445306.4 13999379.4 13323097.9 13746299.6 10570564.8 18312400.2 18611189.3 22827607.6 10802635.2 7817589.1 12048458.9 9764760.4 12809295.5 13012367.8 12395101.2 14637605 9772379.9 11437330.4 18520730.9 8515862.1 4306973.5 10161674.4 10311414.3 6113143.2 7064285.5 11398089.2 4737182 4304595.6 16129380.4 15401490.1 0 0 19542176.2 9994717.1 11314031.4 5815824.6 13439515.3 9944493.3 9280529.7 14598743 8514568.5 13268511.4 15016511.4 17588808.3 15404082.7 10539057.7 7846415.5 17042040.8 7141465.6 8380233.2 7894979.6 9721107.8 6692259.7 6418585.7 21481433.1 17873988.3 10641071.3 13737372.4 8370816 9186799.9 8721309.5 15851287.9 8105777.9 14729646.9 15144650.2 13565855.5 7685777.8 10330387.6 9646352.8 17338947.1 15344924.2 7732824 11640261.9 8819377.1 8331013.1 14840317 9414298.3 12263572 14120269.3 0 1061116.7 15247333.8 15570061.9 20326252.5 6898568.1 13792998.9 8986034.6 7329654.2 6528278.1 7954956.5 13265106.9 16602357.7 13455595.1 12259718.1 8406284.6 8506977.3 9051912.4 15052354 14822473.9 7728222.4 12999863.7 11323204.7 7420808.1 14202246.7 8170410.5 6365523.5 16532252.9 14411258.5 16230141.4 14998313.6 16945066.7 8285577 8965074.6 10502591.7 7196261.8 16561972.2 17358428.2 0 13594599.2 10155821.7 11824839.5 7728973.1 12383323.8 10225667.8 10721354.3 16013384 12203288.7 19213052.3 1494242.7 2476089.7 13196752.7 6037798.6 15213649.1 17216048.3 12086412 17001686.1 8313270.5 15358579.2 7212239.8 7615887 7783974.1 9330749.4 10353206.7 9063067.5 9280825.1 13835239.3 7123740.3 8175418.2 21235658.1 14863394.3 13587818 11401849.8 15022977.1 13474850.4 9193058.2 12740270.4 6835959.9 18338711.8 11979390.1 10435441.2 10071762.9 10207716.7 13118169.2 7718468.8 14068240.1 10204431.3 22268763.4 11261998 15902576.7 6580821.6 9392025.1 13707014 7165039.1 9737581.4 11462919.1 15943567.6 15860773 18431836.1 1664835.4 0 11812327.9 12413023.1 11991454.9 13761847.7 20890578.4 16486937.4 15289146.7 15780171.5 21301215.7 5504030.6 10301185.9 14853524 10858477.6 16510927.2 9513145.6 14311059.6 11589912.6 12607723.9 7439923 13882775.4 7641782.4 10570091.7 9577839.2 12165952.1 9183095.2 10483491.8 16197752.1 15808629.8 14047478.5 7916971.5 7178223.4 7237186.2 11127314.4 9763676.6 12798361.7 6748534.2 11041928.5 21465728.2 9707935.3 7050305.7 14665788.8 10395333.8 11811764.7 11405336.3 10489654.2 155788.7 4224778.2 515.0059_59.7 C00129;C00235;C18875;C19059 Isopentenyl diphosphate;delta3-Isopentenyl diphosphate;delta3-Methyl-3-butenyl diphosphate;Dimethylallyl diphosphate;2-Isopentenyl diphosphate;delta2-Isopentenyl diphosphate;Dimethylallyl pyrophosphate;DMAPP;Monoprenyl diphosphate;Prenyl diphosphate;Novaluron;Barban 2M+Na;2M+Na;M+Na;2M+H Multiple InChIKey=NUHSROFQTUXZQQ-UHFFFAOYSA-N;InChIKey=CBIDRCWHNCKSTO-UHFFFAOYSA-N;NA;NA 515.0059 59.7 4;4;4;4 515.0672_60.8 6514397.4 0 0 0 5596507.9 0 0 0 0 4175595.8 0 0 4017816.2 0 0 0 2300113.1 2704122.6 0 1468369.1 3069200.3 0 1979781.4 1687774.4 0 0 0 0 0 3963452.6 1590689.5 0 0 0 0 2565665.4 2360501.2 1292627.2 0 2928108.8 6855399.8 0 4052109.1 5566712.7 2297071.7 4424414.2 5914193.3 5707030.9 0 0 0 0 0 0 2800447 3727854 0 3127453.5 3059696.7 0 3563037.9 2193171.8 0 0 0 0 4106110.7 2445221.3 0 4645408.6 4588358.1 3743258.6 3720951.2 5160183.4 0 0 4078165.5 0 3160519.8 5116179.4 3039187.2 0 11736965.5 1966639.9 0 0 2540446.2 3197813.6 2071108.5 0 2085084.3 3823816.3 0 0 4355208.3 0 0 0 0 0 0 0 0 0 4579301.7 0 3978808.6 2121436.6 5023747.9 3769745.6 0 0 3017204 0 7546670.3 3415168.2 2724260.1 0 0 1898546.6 8236734.1 0 3918846.4 0 3909792.6 2486920.2 0 0 409625.7 0 0 3362352.7 4845515.9 1810398.9 4443562.2 0 0 0 0 4687512.8 4015921.1 2539986.6 0 2317554.5 3646061.3 0 0 0 0 0 0 0 0 0 0 0 4441956.7 0 0 3637772.3 2088509.3 7603612.7 3833924.4 5257713.2 0 3778499.4 4487817 0 0 0 0 2650727.6 0 0 0 0 3908681.6 0 0 0 4813501.2 2298574.9 0 3664507.5 0 3717857.6 0 1593515 0 3689497.4 1497468.8 0 3194238.5 0 1486866.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6794862.9 0 0 0 0 2074350.7 0 1180300.3 0 4591824.6 3766648.8 4844196.4 2398417.2 0 0 4860412.7 2415531.8 0 0 0 0 2139012.7 0 2581889.8 2365673.8 0 3278626.8 0 0 3294732.5 4687511.3 0 6308250.2 0 0 0 0 4052337.9 515.0672_60.8 C11253 Cefsulodin M+H-H2O Unique NA 515.0672 60.8 4 515.0823_61.2 0 0 0 0 0 7537514.8 6938322.6 0 7950970.3 0 8264727.4 1963780.6 0 0 4298761.1 3519299.2 3353048.5 3022842.3 0 0 0 4754984.2 5085756.6 3898278.1 0 0 0 0 6740987.1 8879396 2565404.3 5705363.8 0 0 9667550.9 0 0 0 3475048.8 0 0 0 0 0 2478527.3 4449914.9 0 0 0 0 0 0 0 0 0 4646265.3 3736629.2 2751056.1 7017512.6 7000450.1 6085694.8 4695169.6 6300462.6 5100496.2 5518798.7 13831794.6 3413552.9 5450975.4 7527810.4 7824876.2 11695172.5 0 3573901.5 0 3019768.6 0 4700844.3 5757262.1 3688751.5 0 4202577.5 9734700.6 0 3889670.9 5011783.4 4510367.8 0 4565359.2 3839990 0 6046520 0 3579591.6 5427638.7 3806754.7 4041377.3 0 0 0 0 0 0 3178141.7 4316514.9 0 7641075.8 8392590.3 0 3770259.5 5754101.8 6652595.4 4899180.9 0 5193556.4 0 5136935.8 8959143.9 5325545.6 4111512.5 6077280.5 5809144.8 0 1217512.4 0 5488949.2 4590976.6 13864607 6116167.6 3127765.9 4809520.1 3739923.1 4038648.5 0 5648599.5 0 5823159 4207384 0 4976654.1 0 0 0 5197407.5 2367212.9 6588779.3 7722694.6 0 4155191.5 0 0 0 0 5594075.3 5392325.7 11716168.3 4520650.5 0 0 0 3621077 0 0 0 0 10350046.2 0 0 5873477.3 6121539.9 6135160.9 5075619.8 6730451.2 5554920.8 7122245.2 0 3520734.5 0 5017219.3 4601219.9 0 0 0 2559616.9 3506315 5765498.9 0 0 3189554.3 5703166.9 3311680.6 0 4077095.9 0 0 1986488.1 6185597.2 3961144.2 0 0 0 0 0 9684221.5 8307178.8 0 6250469.6 8127736.3 5781728 0 0 0 0 6075046.8 6674649.1 4703039.6 7435785.8 4345778.4 4126005.7 0 4635884.6 0 8852545.5 2143330.5 1172334.5 0 7940543 6592196.2 4549600 7941266.8 3470929.6 4159869.1 1240321.4 0 3725704.5 0 0 0 4158828.5 0 0 5128235.9 0 3569447.6 0 0 0 0 515.0823_61.2 C18032 dTDP-4-oxo-236-trideoxy-D-glucose;dTDP-(2R6R)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl ester;dTDP-4-dehydro-236-trideoxy-alpha-D-hexopyranose M+H Unique NA 515.0823 61.2 3 515.3157_36.2 5531004.7 5817514.3 6299427.3 0 2287563.8 1454505.1 6177749.2 0 0 7778098.7 0 2833421.7 6926143.3 5988212.3 3562900.1 646743.3 5036228.4 4391935.4 5193019.6 3829221.4 1205450.7 0 1785775.6 5115035.4 3452597.8 1894377.1 1413412 0 0 7134796.6 5343792.5 2720971 0 1822461.4 0 1334642.5 916154.1 8000747.1 0 6905564.3 3765517.1 608684.2 3047832.6 4053754.3 416017.9 0 332891.8 10029508.2 3505449 10856254.2 6176962.7 0 5163082.4 2104972.5 3855910.8 10502392.1 1931467.1 6892638.1 1734363.4 0 1231493.7 3925684.1 8300359.8 1877224 1971667.9 3277621.7 0 6000959.8 2045515.9 3551635.3 3323901.8 4667068.2 4453491.4 0 10140789.1 2288492.1 11685422.6 3440952.2 0 0 0 5177515 2104956.8 6369506.1 0 1745673.1 341613.2 5855190.9 2690110.9 2114849.8 2059068.3 0 2839744.7 0 4663463.3 5213181.6 4165645.3 5416850.6 1210841.5 1340895.4 1745579.9 2111386 5483115.5 1679296.5 10489713.1 10377438.3 2514692.2 4638271 5622224.3 1366709.6 3279983.2 0 850134.9 7650822.6 9715487 1306398.7 1721062.1 6466939.3 4281688.5 3104199.2 10087648.8 2312288.8 1930858.4 5528255.5 3120962.7 4794196.3 0 3188894.3 0 598509.1 2168700.6 1817764.1 5453243.2 0 6113247.7 7602816.6 7884807.5 3517498 5265347.6 1148166.4 2322387.9 2072984 1768688.6 3216837.5 0 4097861.4 2583527.8 2999416.6 2683886.3 6998028.6 1301126.1 1720181 3294125 4101358.7 2833750.4 3996617.7 3231212.6 5856429 670810.7 1901188.4 7136801.3 3678594 732240.3 2412429.8 3820279.8 0 1625929.5 2801425 0 3041526.5 4505777.8 2605769.8 4044582.5 1280681.1 3644875.5 0 5951658.7 5010413.6 6132538.3 4383246 0 5764429.6 7021455.4 4935658.9 9724743.7 2742047.2 5716178.8 6325847.9 14533367.8 8609122.4 2767613.4 1778097.7 1936778.4 4213761.6 4862015.3 1572426.2 3709460.7 9660727.4 596938.9 1227799.7 1657994.9 948037.1 6692712.1 2661444.1 3525977.3 4272292.5 8463961 1730320.4 0 7796679.3 9137771.4 0 2455724.5 4009792.6 3696670.4 5584521.6 0 5626775.5 2190595.2 4422113.8 3888028.2 8089123.2 1091963.7 0 0 3161643.9 0 3249155.9 5644612.3 4910387.6 11135559.1 0 4359563.5 4294602.8 5824420.4 8750276.7 938867.5 5249149.1 5522704.7 4625805.7 1772712.8 2459449.2 8705922.7 6110623.8 1907011.2 0 0 515.3157_36.2 C10793 Geranylhydroquinone 2M+Na Unique NA 515.3157 36.2 4 515.3719_25.8 0 0 0 0 412751.5 5102497 4012808 4067919.7 4591117.7 4342078.1 1804993.5 2432846.5 0 0 3123173 2597578.4 0 0 0 1877157.8 228914.7 2765706.5 3558186.3 0 0 0 0 0 3610740.2 2136047.9 0 1526277.9 1663932.3 0 0 1909529.5 616110.6 0 3568154.7 0 1311159.5 3420703 2595035.8 1938874 1579002.2 3871991.8 0 2406719.3 0 0 0 0 0 0 1022891.7 0 0 0 0 1475037.4 0 0 1697483.4 1401386.2 0 2690075.7 3893965.9 1938326.2 2117390 0 1347402.6 0 5568352.6 0 0 0 0 3132889.1 3150261 2531389.2 7921597.9 1619970.1 0 2805007.9 2254950 2956745.5 2383929.1 0 2236561.9 0 0 2778761.1 0 0 2251933 2589436.7 2693696 0 0 0 0 0 0 2576120 2216487.8 902245.8 0 0 1909847.2 2489027.8 0 1089958.9 0 0 2971943.6 0 5173516 889322.2 0 4868688.4 0 5976582.4 1852007 0 2936553.1 527242.7 0 0 2025818.7 1313918.8 0 2065148.6 0 2032975.5 0 0 0 0 2998470.6 0 2297549.8 0 0 0 2631637.1 0 0 0 0 0 0 0 2846356.6 0 4372410.3 0 0 0 2034257.4 0 0 2350682.5 0 0 0 1926951.8 3133807.3 0 0 0 794307.9 0 3596140.4 0 0 0 0 0 0 0 1634706.9 2624331.4 0 0 0 0 0 0 0 0 0 0 5569449.5 1535019.6 2357632.8 0 0 0 0 0 0 0 0 5859188.9 3524214.9 2112806 969966.6 0 2100578.2 0 0 2159658.2 2620753.9 0 0 0 6205850.5 0 0 0 2695161.4 2609111.2 0 0 4483629.8 1825738.5 2582542.1 2294481.7 0 0 0 0 0 0 0 0 0 0 1539551.8 0 0 3792939.8 0 0 0 0 0 515.3719_25.8 - - - - - 515.3719 25.8 4 515.837_55.2 1972517 0 2429889.9 4153931.7 3749483 2418104.3 2294033.3 3394279.6 2155652.8 1794175 0 2487557 1594089.3 2750254.9 1784274.4 2748645.6 3268786.5 3131640.3 2403335.2 3514943.4 1682857.6 6937422.1 1807341 2299601.7 2396852.7 1781096.5 2508328.6 27288.2 2963003.8 0 4220609.4 2623860 3340111.4 1864073.6 3678012 1355949.5 2949650.6 3021324.5 2294495.3 3005629 1931307.5 3119172.4 3077670.3 3002404.8 2800595.9 2598641.3 3159720.6 2418549.3 1850737.9 1981229.9 4166706.5 2142091.7 3772594.7 3778460 3138119.5 1978862.7 2409513.4 2570875.9 1305607.3 3033234.3 3406214.8 4442699.4 1695852.7 1077932.3 1907569.1 3505435.5 3047474.3 2021115.9 1250983.8 3640694.4 3277664 2754582.6 2606798.2 2613389.5 3025100.1 4569460.4 2536519.7 2540993.4 2287342 2413740.5 2052956.5 3379701.2 1942457.3 1771852.6 2399588.2 3217304.6 2857511.7 0 3492184.7 2135029.5 2810182.7 1360422.4 3087114.2 2236857.9 2539675.1 1863994.7 2755402.8 2164067.8 1906766.8 7530055.9 8366640.6 2490710.7 1757460 1792086.9 2061739.9 1455090.3 3512207.6 2698388.7 2781982.1 3108781.1 2864438 1430857.5 2975057.5 3007400.4 3333212.3 2085238 2742778 3177974.5 1736253.7 2373309.6 2190351.7 3997625.5 2942219.1 2437546.2 2490947 2111895.7 5059627.8 2890763.3 2070920.9 2488166.9 2208552.6 2489366.5 3652955.2 3035335.7 2253669.5 1765738.8 2755653.5 0 2505200.7 2527439.9 2378355.4 2349645.5 2648852.1 2422862.7 2349343.9 3142703 3168349.1 3136981.6 3417265.5 0 2672701.3 1151437.2 2637594.2 0 2191518.4 2343520.9 2159756.3 2893337.6 2669238.1 2645386.8 2766584.9 3219342.8 1938988.6 2977569.3 2601687.9 2647359.5 2396626.4 2357024.2 1850160 2505734.7 2741249.7 2085173.6 2628665.7 2466284.1 1893213.6 2387318.5 2991715.3 3294993 2045805.6 3107296.6 3644548.4 2813076.4 2174741.3 2670444.8 2960974.7 3309758.7 1632269.2 2120229.7 2131302.6 3378050.6 2479406.2 2620521.2 2159209.8 3725720.6 2578193.4 2665528.1 3741190 2595909.7 9010379.7 6004248.2 2938100.6 2677408.6 2983184.6 842231.9 2622906.8 3103152.7 2456482.7 2496591.2 3019989.9 2885589.6 2751676.1 2082452.2 4104804.9 3451715.4 3862521.7 2586340.3 2661650.8 2328675.5 2426965.8 2715317 3125972.9 3484353 2510599.5 2229236.3 3115469.6 3207656 1763201.4 3294055.8 1382051.6 2419519.3 2240543.7 2949052.2 1901800.7 1855856.7 0 2186036 1935891.9 2420100 2445110 2824431.5 2341818 3579537.3 1878174.6 1548156.1 1151966.2 6504894.2 1527821.4 515.837_55.2 - - - - - 515.837 55.2 4 515.9766_66.7 2204402.6 4108058.7 0 1126116.8 0 4214659.3 0 2155513.4 0 0 2892530.3 0 0 0 372574 2007381.6 3498690.4 911841.4 0 0 0 0 3387142.8 792778.8 8715533.4 0 0 4597535.3 0 4652227.8 5147244.1 4525048.7 551696.1 0 0 1839268.6 2726480.5 2170238.9 2281731.8 118260.9 3100064.1 0 3117893.1 0 0 0 0 3857991.7 0 0 4785294 6001853.8 1131822 3261304 2213558.5 3965766.8 0 0 5995388.5 0 1559251.9 5172702.6 4140934.2 0 1413112.2 4775553.1 5489992 1789255.7 4055308.4 2451611.7 2480984.2 0 0 0 0 1186037.1 2462142.6 0 0 2273673.7 0 0 0 0 6680380.1 1622428.2 4180210.9 1296938.8 0 1525659.1 0 0 0 0 4072378.6 0 2791669.7 0 0 5278885.2 5599676.1 2064097.2 0 0 2883306.8 1676226.4 0 0 0 4372831.4 0 1702482.2 884049.4 5353782.8 0 0 0 1064444.1 0 1201104.4 0 0 0 0 1711843.7 2225117.6 0 3433601 0 1680446.4 0 2190332.9 2763280.9 2994340.1 4740082 0 0 0 1397908.2 0 1193398.7 0 0 1978284.7 7885674.2 2169334.7 2208027.8 0 8142166.5 5846635.2 6785369.4 865951.5 3347876.5 0 5381928.5 3599566.1 0 4641358.4 2193644.2 901694 0 2395174 4281338.3 2558812.4 2891303.2 0 2758918.1 630639.7 1912739.5 726826.2 2076422.4 0 0 0 0 3577103.4 1380196.1 738263.5 2259838 694810.1 0 0 0 2752233.4 0 1698953.2 0 0 0 4671417.8 0 792027.4 2824411.9 5100223.5 0 0 0 2871153.2 7441592.2 5965701.2 0 1851011.2 0 951085.3 0 1428914.7 1588170.6 0 0 0 0 0 0 0 0 3130039.3 6848064.9 0 0 1723453.8 3132195.4 0 4263685.1 4611462.7 1104660.8 489351.4 0 0 2032366.8 0 0 0 0 1909420 0 0 0 0 0 0 0 4709281.3 0 0 2472970.8 4911671.8 495571.1 515.9766_66.7 - - - - - 515.9766 66.7 4 516.01_62.8 0 0 3256112.8 4315205.6 3947344.8 1779795.8 8044763.2 7317027.9 1863873.7 1378815.3 9700726.3 3842287.2 1057179.6 2551974.7 5534180.8 1720554.5 3756229 2065132.4 2364188.8 4790225.9 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8582479.9 8033988.1 6806062.5 7813762 8763520.4 8459447.2 8900636.3 9038913.4 9025546.3 7578945.7 7650338.3 8357138.4 11231439.7 4016571 4166069.9 7104293.4 9609165 9646313.2 8981215.3 9380156 10480465.8 7144642.5 10534300.5 7970533.9 10060313.3 10011974.7 7122446.7 9577090 11298449.6 9673529.3 10614416.7 12081076.1 10068020.8 10309691.9 13264039.7 13259538.4 3855336.8 4030932.9 7210722.1 5428846.3 5827087.2 5329686.5 9292113.5 9629233.8 8481817.6 10111232.4 8001275.9 7498876.6 9975936.2 8695963.6 9534568.9 6943045.6 7923791.5 10962428.5 10917116.8 8565433 10510923 11485197.2 9450449.4 11356667.4 10400944.3 10508034.6 4062920.8 4262519.9 8149183.6 9294292.6 10229364 11033878.1 9724353 8136700.9 14150031.2 8398820 7747715.6 9029095.7 9330840.9 7515629.1 10273842.5 8769871.3 7984359.3 9505534.3 8658985.6 8781223 11473074.6 7862237.6 10388900.8 3695474.1 3291628 4364136.5 4630122 3875796.9 3733423.2 5787964.1 10146879.4 7618018.6 10715459.1 10449803.9 10524352.7 9342106.2 9038456.9 8225109.5 9680337.3 8764783 10494395.1 8606610.6 10491435 6343230.5 8152699.9 9911068.2 7004835.1 9682251.4 9407175 4155294.1 10308590.5 9670637.4 15705575.9 8248387.8 7024203.2 7477344.6 6881451.4 11045600 11687154.4 10661857.6 9886726.7 7089593.8 7078720.3 0 6677655.9 11505626.9 9765439.8 8487262.6 9443465.2 9322969.6 11030303.7 8005573.2 6789544.3 6273113.8 6867967.5 4896508.1 6827756.7 1908311.2 6435118.6 6810950.5 9463768.5 4765825.3 10495192 6935453.4 9020683.8 11508042.6 9795223.5 9989602.1 9315556.2 10666289.5 10413068.5 11577488 12076839.5 10561540.5 6565275.6 8532379.4 9677322.7 9250685.3 8611750.8 5075280.9 2690649.6 9313417.6 11271714.2 8074675.6 8870248.8 10210036.3 11923079.8 9805658.7 8296767 9622349.4 8084894.5 9873686.8 7616847.9 9254030.2 7576149 10887049.4 9014557.4 8299141 9419502.9 8915538.5 9330357.4 6939720.8 6957745.5 5949986.4 4394902.3 4949872.7 4745461.9 4030549.9 9842395.7 8385127.7 8636410 8130459.7 8015070 8473399.8 7808160.5 11723053.8 11218648 9666352.2 9980837.4 10288469 10678203.8 8987998 10227847.7 7669246.7 10839811.4 10603063.5 10422251.4 10604250.5 4195636.8 4894570.6 10295857.1 9050866.8 9226780.1 8081097.7 7464730.7 9908975.3 8373197.4 6564833.5 8806299.8 8847890.2 0 10553852.5 9255029 7125397.8 10605724.3 11013757.6 8470001.3 10044630.5 7757520.1 3659138.8 3281491.3 3883390.3 8934648.5 516.8354_57.9 - - - - - 516.8354 57.9 4 517.0025_60.1 2779904.1 5661157.5 9485471.4 9709007.3 4596104.8 8834834.2 11698822.4 15738933.7 8731327.5 6355108.2 13291684.3 11117832.6 5455485.5 8816549.7 12168002.4 8232156.1 7974464.2 6815753.1 7138115.7 9267386.7 6603323.6 10071898.5 9784680.1 10079005.7 6570917.9 13283614.5 13616116.5 16201745.6 7550768.6 5930174.8 7987777.6 6734561.6 7733736.5 8757931.9 10708207.1 10096655.5 7158298.1 7986031.4 13331986.1 5432248.1 2925609.6 6719577 5695202.2 4312455.8 5310195.9 7998684 3229644.4 2896712 11461539.1 10699254.6 0 9664539.2 12040769.8 14545213.1 6249460.1 4038520.3 8245627.3 5900395.8 7065711 9266909.8 9051721.8 12590471.1 9575093.9 10139971.2 10507897.9 6936349 9903620.3 10830099.5 4146945.7 5599200.9 6133380.7 6860393.7 5317383.7 4134717.5 10564341.3 14797147.2 6359941 8259214.3 5494139.8 6453240.4 6418860.9 9929875.1 5068497.1 9480400.5 8231499.6 19299293.9 4777079.4 6672123.9 6602843.9 9692448.6 9904118 7471467.7 7663270.5 6337626.8 5063364.1 15343626.3 5009255.9 9368689.4 9228824.3 9237519 6558377.6 9960161.6 9752481.4 14061701.2 4148918.6 9692280.5 5516504.8 6484533.5 5601769.5 5445546.7 8673997.9 10117507.4 7972700.8 9972131.3 5136228.5 5290105 5792476.8 10574576.9 10489616.2 4868848.5 13990776.9 7397742 5797298.9 8990257.4 5211960.3 4027556 11343976.8 8807534.5 10155591.5 9952579.5 10704820.4 5099142.8 7514892.1 6827693.4 4090489.4 11514307.2 12081192.2 0 8779421 4210017.5 7592103.8 4671769.5 8864139.3 6715564.2 12600631.6 15678900.6 13266728.5 13586811.9 13376458.8 7332171.8 11766026 3865196.5 10659397.4 11744702.8 6770564.1 11201975.1 5055690.9 10351798.5 4790297.9 7798682 5216709.3 4772192.3 7268699.2 5349869.2 6240877.7 8101200.5 4654912.6 5635771.1 14949850 9950590.5 9169311 8160775.1 9922834.9 20135815 6574514.2 7949448.1 4730669.5 13140358 7650868.2 6897276.2 6833842.6 7559370.5 9021252.2 7655826 9629040.4 9016934.3 13472645 7754778.6 11096155.8 4894746.5 6201130.7 10215709.7 8102816.3 8053991 7296565.7 11561813.7 12568371.9 11967526.3 2868950.7 5133846.9 8696144.7 8110219.3 7565981.8 10641300 14991781.5 12211695.9 11774172.3 12203403.8 14445532.1 5286434 9392716.2 9700293.4 7946186.7 14712644.6 5906439.2 10809152 8651489.4 9026805.6 4513618.9 9681382 5216681 10437870.4 9343066.4 8666737.1 6341420.5 7877536.5 9227149.3 11631106.2 10608539.2 5651999.7 4446379.2 4884811.5 7847068.4 6466774.7 7933470.8 4499588.2 6795354.8 15256477.6 6323870.5 4846595.5 10862817.6 6725195.1 7710219.6 7741843.5 7513064.5 3156561.4 3227955.6 517.0025_60.1 C06229 Fe(III)dicitrate;Iron(III)dicitrate M+2ACN+H Unique NA 517.0025 60.1 4 517.3085_42 4299490.8 444419.5 2740701.4 3638205.8 6541332.2 5113426.9 7752091.9 6608940.5 2255388.1 1855053.2 5925326.4 5144619.7 8188942.1 2181741.1 8436484.6 3797462.2 2408722.1 2150975.2 3340753.7 2448335 3954936.5 0 6442884.5 1602060.8 4645949.6 2199438.6 2348260.2 2027310.4 1508718.6 3753537.4 7187528 9535945.9 746256.4 3879546.3 1162153.1 3815751.9 2035802.2 5509820.5 6735475.3 3413124.4 3924958.8 4389792.9 2310007.3 2306653 4022103.3 4989245.3 7462684.2 2909818.4 3045390.7 4011120.9 1971116.4 2167606.3 2458487.2 2352888.3 5212855.6 5043235.3 5579760.4 3835895.4 1830825 5576230.3 3838370.6 241562.6 5972801.4 4750342.1 3184030.9 5710361.6 3678027.4 5742327.1 9253208.7 7192372 3773830 3861243.9 1787947.9 1390770.9 2835750.3 3371271.6 8381267.9 3418230.5 8310866.9 4293177.6 1419429 4818340.1 2188840.4 5817951.6 3299185.5 3918858.9 1895151.4 2346342 3486223.3 1363275.9 5498330.3 2332950.1 3665739.9 1324026.5 1013360.2 7517448.6 5325580.4 5508628.7 2419504.7 2321715 2874313 3088903.5 2877670 4860396.7 6592481 6730400.7 5557435.6 2720658.6 3105657.9 5705217.6 2496723.6 6258884.4 4228069.2 3081680.6 2951960.8 2979960.3 4444958.8 3786447.8 5574690.8 3068123.9 4068099.9 3740483.6 3447921.4 3264511 4287264.2 4724265.2 5030160.1 3925409.5 3992340.8 4365111.7 3306841.4 4171383.7 3440288.4 3928124.2 2974297.7 3655709.6 2885446.8 19102307.4 3180410.2 3927517.4 3484517.9 2998893.5 4333838.6 1976509.6 3122086.4 3097811.4 3059901.2 3224455.4 3099110.1 1712790.2 3377890.7 1599528.5 11449261.7 4991403.4 2456426.9 3734261 4206625 5840807.2 5379807.6 3960146.2 3548269.8 3739377.9 2563918.7 5194399 10556299.6 1990160.4 2774574.5 4961206.2 3804149.3 4316736.4 1809471.8 3030818.5 2994904.3 2891303 7295662.7 1951069.6 7136760.9 8489313.4 3305307.8 4017597 3307151.4 2853597.3 3808563.5 838398.6 4844224 2108597.7 3676249.3 2837167.1 3038098 3121576.8 2755876.8 3370448.5 12097360.1 4227417.7 4750006.2 1683297.3 2586413.2 2958890.2 4559146.1 2865745.6 1381650.3 1654692.9 3562480.1 0 3607751.2 4996144.2 5870149.2 5107233.5 5710451.2 3996191.4 2191788.2 866388 3656183.3 5161971.6 7287757.6 4089521.5 6450432.2 2668099.3 2312129.9 5007499.3 3224924.7 3820492.2 2613269.3 1788685.8 4455530.5 7350933.7 2103939.3 9169088.7 4891817.5 1384425.4 1982191.7 1326687.1 3439983.4 4472391.2 5198286.7 2213764 4648111.9 7793169.2 1816699.9 3812506.3 6867975.8 3276651.7 5992778.6 3324301.2 1130040.9 1709351.6 10926961.4 517.3085_42 C03630;C07128;C11792;C14167;C19990 Oleoylglycerone phosphate;Meperidine;Pethidine;Ketobemidone;beta-Eucaine;Aconine;Jesaconine M+2ACN+H;2M+Na;2M+Na;2M+Na;M+NH4 Multiple NA;InChIKey=XADCESSVHJOZHK-UHFFFAOYSA-N;InChIKey=ALFGKMXHOUSVAD-UHFFFAOYSA-N;NA;NA 517.3085 42 4;4;4;4;4 517.3307_44.2 0 562786.7 7179719.4 7831229.5 0 0 2572150.4 0 0 0 3096424.3 0 0 0 0 2017629.1 0 0 0 0 0 2550367.7 7024977 0 0 0 6470.9 0 0 0 0 0 0 0 0 0 0 0 2738904.6 0 5731686.8 0 0 0 1181075 0 0 0 8173416.3 1605.5 91024.2 330572.2 389419.3 989443.4 0 0 0 0 0 0 0 0 0 0 0 1071500.5 0 887467 0 0 5501879.6 0 136199.6 0 6420952.7 405780.4 1418998.6 0 0 0 0 3240108.9 0 2801616.6 1398364.6 2885733 0 11458058.3 0 0 1205018.2 0 0 1403288.9 0 0 0 789477.1 3674648.7 5809538.1 3643412.1 687841.5 1406560.8 1100639.7 1623696.6 1738387.2 0 0 0 0 0 1067873.5 0 0 0 8022018.2 0 10931067.4 4022607.8 0 3586095.7 0 2644126.6 2027316.6 0 0 0 1062518.6 1455365.3 0 17674087.9 1132380.4 0 0 0 1851789.4 0 772554.8 8025616.1 0 0 382592.7 0 0 0 0 234288.9 365902.6 332456 11389656.1 811682.4 1008710.1 13740693.8 488186.1 1870036.1 0 0 2146471.7 728550.3 0 0 0 0 0 0 0 0 0 5954226.8 13239155.5 2812911.3 8714660.6 0 941087.6 1599563 607039.2 0 0 0 0 0 0 4699032.3 0 9464418.5 0 0 0 0 556596.6 583706.4 1091397.5 3352299 0 0 0 581353.5 651168.7 785394.5 5046673.7 0 35190.6 1915679.4 0 1131541.3 4967773.3 1022977.7 0 0 258571.5 0 96414.8 0 0 0 0 0 0 0 0 0 0 1752460.3 5125309 665908.9 0 12617064.7 0 2489212 0 0 0 6570562.5 0 0 0 0 0 0 0 0 0 0 66373.7 297046.2 12585347.2 7318268.5 517.3307_44.2 C08402;C09043;C15823;C20044 Cicutoxin;Auricularine;Progeldanamycin;Enanthotoxin;Oenanthotoxin 2M+H;M+Na;M+ACN+H;2M+H Multiple NA;NA;NA;NA 517.3307 44.2 4;4;4;4 517.3493_22.3 0 1100353.6 504072.1 1706137.6 4241083.7 876611.7 410911.6 3300336.7 3830914.5 4344693.9 10470870.4 633692.3 173402.6 1736964.4 668032.4 1551557.9 2901923.7 4960205.4 576678.3 4021512.6 583118 6008645.6 2722794.6 0 1256625.6 1296823.7 1378829.8 672719.4 1633601.4 2919498 188760.3 1040472.8 4350269.6 1267023.9 1946313.9 1536063 5136250.2 1409818.6 4712195.3 4107929.8 140706.5 417697.4 4255858.4 3258047.3 2618722.7 2373735.3 2553519.5 468437.3 494125.2 723178.3 506197.7 1062883.6 1168327.8 3499770.3 1043377.3 1208660.9 1235305.8 4143338.9 5685067.2 423331 2175008.9 5981500.6 208805.7 3762246 6998603.9 4166760.4 4039446.7 944935.1 450883.2 185428.1 420223.2 5243193.3 0 1345090.8 410331.3 489575.7 8746944.7 624584.1 2607894.7 1378138.3 3964846.8 2036432.8 2027978.4 1180085.9 1151117.2 1897087.9 1473286.9 1783118.5 1131583 2248949.3 1509099.4 1288022.4 685784.7 1156572 5978888.3 0 3631037.2 1660926.5 661268.6 292357.2 76861.9 726009.3 904770.2 362690.5 3774238.4 2496465.5 2759888.4 2800126 2351069.6 3463618.1 4626587.1 718148.6 3113113.9 1447635 2749353.5 3700903.7 1288368.6 5144146.8 2190257 273810.1 1651586.7 2336419.8 1245484.2 264723.8 540221.2 4989711.7 0 1866258.7 2699107.6 3801935 2875479.2 3014255.5 2060165.8 3820942.2 1267097.3 923565.3 5266479.5 682520.4 6008038.9 75800 168221.3 537174.9 852135.5 10022081.1 2802573.5 5729626.4 240994.9 429370.2 131034.1 1911452.5 338228.4 782829.5 0 2660452.2 4165482.4 149967.6 3226179 1241388.2 1184982.8 2275953.5 744876 407776.5 4479664.1 2279788.5 7223092.2 2457522.8 2541037.9 600523.6 4277334.7 82868.2 3076023.7 7188899 4219037.1 235545.6 591549.1 277370.3 169450.3 138826.1 2452057.4 109276.3 1290839.1 2008186.8 5703963 4008349.1 5967239.3 3468810.3 3023498.4 2139457.5 2357868.1 349303.9 3658190.7 83444.3 6854047.3 3043131 209234.9 3981105.7 1481094 562186.7 273953.8 299950.1 2232102.5 1027798.9 6426028.3 7647627.4 284424.9 5329956.7 3656794.9 1561888.3 377278 2696328.7 2350327.6 216720.3 893811.3 5660592.5 468355.1 161021.2 1057903.8 1942065.3 3391212.2 2537794 1588808.9 2034174.6 342220.8 1026683 404172.1 580028.4 3383797.5 0 3739407.6 2701829.5 1675775.5 6494866.7 0 5277654.7 408665.6 0 1871829.6 4803627.8 3837285.3 154104.9 4456802.9 2710707.8 435248.7 1002861.9 689013.9 558593.7 364040.9 517.3493_22.3 C06694 Fusidic acid M+H Unique InChIKey=IECPWNUMDGFDKC-MZJAQBGESA-N 517.3493 22.3 3 517.3884_25.8 361508.2 0 0 17416756.7 2920475.6 11165844 7269762.6 7636115.8 11536076.5 12335098.5 4821483.5 9875349 1314718.8 0 7690148.6 3656182.5 3533672.1 6064118.3 5948209.8 10492379.6 10664636.8 13295386.3 7036222.7 3110739 5310480.3 0 0 6304119 11239805.5 4396708 6771849.4 7384752.4 11667380.4 8882199 1398617.9 7040036.1 5236558.2 7747681.1 5961394.7 1645414.1 5845073.1 11532870.8 14002443.8 2627070 7927857.7 11125118.8 4865030.1 5284103.7 0 0 17827992.3 0 0 0 5719595.1 4278791 4280732.5 5454788.7 6009550.2 6182213.7 0 8028572.6 4924942.9 4353447.6 2925653 11675793.1 19826424.6 5764864.4 8637640.7 3394244.7 4246331.1 4964812.9 11785917.4 792128.5 0 0 1006532.3 13284221.4 9189769.3 6982267.2 5833237.8 7761804.3 0 10396981.9 9761462 15415981.6 10812634.8 1986923.1 5129311.5 2673830 3166894 4508398.1 2949970 0 15221504 9732894.9 12213414.3 0 0 0 0 0 0 10585473 6012912.6 7628326.1 5619241.7 4402267.6 6623914.6 11581235.3 3698175.5 7127928.7 5043003.2 2978777.4 10652787.4 4607623.9 18420581 5765723 0 19897608.4 3355808.3 7581145.6 9318764.5 0 16364366.4 5297312.9 3576669.7 5065215.5 7041441.3 8060398.1 2844342.8 10743139.3 4675661.1 9282735 2408835.2 5861490.3 3147373.5 0 16286453 3401380.9 6626171.2 5290180 2635832.7 1739907.2 9175892 5928799 0 0 3765776.7 3241000.6 8074626 0 11692686 2601163.3 11348610.4 4710450.1 3501901.6 6279515.1 5934398.2 5204044.9 6164894.6 9212236 5359537.5 5539318.4 2908769.7 7814807.9 12080645.9 5838494.4 9077289.2 0 4980295.7 4446070.3 6568735.3 2722268.8 0 4202615.8 7458733.1 4537618.3 4896803.5 6736516.8 10904143.7 6022374 5845857.7 5525368.9 8553093.7 3342332.4 7624755.9 5434843.2 2769944.9 6317797.2 6727933.9 0 15588683.9 7309105.4 10428745 5140655 31202120.9 0 0 0 0 2566421.5 7211758.1 15972269.8 10142947.2 9136695.9 7740415.8 4237941.1 9716787.5 6028344.5 7924028.8 9951212.9 10190970.4 7426610 7137217.4 5217663.1 24609006.8 4370935.3 2311575.2 13744967.7 13733530.7 6758931.5 0 0 14110502.5 6233129.2 2325476.5 4282050.7 4110206.7 4102214.9 4356972.1 4960426.7 2201980.5 3544078.9 0 5361710.4 5181488.3 6335488.2 4790874.5 5366137 4123079.8 11262995.3 6993979.9 0 0 2631663.4 3260297.7 517.3884_25.8 - - - - - 517.3884 25.8 4 517.426_25.7 0 0 7788810 0 3543055.9 3673984.9 1719615 5364526.7 8114531.8 4270097.8 2298853.8 0 0 0 4060566 1586315.7 0 0 1084887.2 0 5153824.9 0 3014550.9 0 2789823.3 0 0 542571.7 12441747.8 1016056.1 0 3171939.4 7615463.3 0 0 6612208.4 0 4242223.1 0 0 4001476.9 0 7742049.8 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2951251.4 2465680.9 2590809.4 2228964.6 3513956 2472858.9 2579246.9 2654583.1 3470425.6 3035262.6 2195350.6 1717626.6 2465424.4 4280523.8 2171370.1 2478511.9 7486359.3 7169009.3 1858178.9 2112998.3 2561983.4 2230911.9 2428442.7 1648607.1 3731431.3 2278613.7 2295692.6 2355698.6 2762420.3 2280913.3 2287942.3 4054748 2444449.9 2820796.5 5110026.4 2435259.3 2224644.3 2134165.5 3335367 5642498.8 4980076.3 6437031 6386931.2 6365211.5 4999657.9 2607953.2 2667405.5 2275423.4 2089637.9 2720284.6 2582022 2330607.1 1837342.4 2371067.8 2667707.8 2964154.6 2608802.7 2724340.5 2724794.1 2275705.1 2956571 2355916.4 2520107.5 2763869.3 2999662.3 6670091.6 2438137.7 2756323.1 7123154.7 2267032.9 2054680.6 2521717.4 2488162 2605270.2 2593644.6 2948712.4 3133623.1 2542111.2 2542416 0 2506448.1 2387147.1 2542498.1 2321050.8 2483152.4 2209392.5 2942924.1 2315366.4 8956119.5 6562361.3 6729579.7 7160832.8 11075795.5 3626484 3957023.1 2559322 3792911.1 3102205.7 2952409.8 2368367.6 3611580.2 3051878.5 3261265.1 3435068.4 2933206.4 2334502.9 3628429.7 3754165.2 2886022.5 2499817.4 2994213.4 2172425.5 2236540.9 2516867.3 2916575.9 5920910.5 5247627.7 1787579.2 2390146.6 2105065.9 2228942.6 2817417.3 2346758.6 2196709.9 2678745.6 2632205.2 2896145.5 3058837.6 2187233.5 3325249.8 2202922.1 2494196.3 2373357.8 2395833.1 2147123.4 2906264.2 2830680 2642813.1 7137177.4 0 0 6234689.5 6798842.1 0 2283027 3071076.4 2374127.8 2285680.5 2292177.5 2447559.8 2425368.1 1347422.7 2573868.7 2602626.7 5510282.9 2344306.8 2731125.8 2735408.4 2512491.3 1984622 2910256.9 1361321.6 2679813.1 3116635.9 7664281.3 6458822.9 2028593.7 2513735.9 3193887.6 2353835.2 2361393.7 1839050.8 2561332.5 6953068 2373417.9 2549067.5 0 2597919 2454711.1 2582079.9 3001037.9 3141875.8 3287576.6 3420397.5 2068110.4 6037093 5051797.6 0 1662651.6 518.6516_56.7 - - - - - 518.6516 56.7 4 518.7408_56 7559680.6 5071003 7363677.1 7485925.9 9979784.1 10754812.5 9640823 9508428.7 9661380 10466114.2 8292043 9479980.9 9652731.7 10236091.6 8762870.6 9962346.9 10483170.9 10251385.9 8980168.1 9316558.2 9701805.4 10731038.3 10370176.2 9068947.9 10110297.3 7608941.7 7768116.7 8479670.3 10465376.4 9959525.8 9898738.9 10764985 9349275.6 10144596.3 10300933.5 9427028.4 9422198.5 9309858.8 9207492.8 9621527.5 10839565.2 11319293.4 10397691.8 10620900.6 9718625.5 9256919.1 10066642.7 9279288.6 7435027.8 7718456.6 7117574.3 8019210.9 7751699.4 8067164.8 9096047.2 9274230.9 10048598.5 9213412.8 10381498.1 9301931.1 8938216.1 7531365.3 8930945.1 9644890.7 9314274.6 8732528.6 9956943.6 9205464.7 9552718 9025508.8 8843601.2 9362250.9 9545189.3 9429032.4 7969077.4 7759758.6 10667905.7 8525794.5 9303516.1 9306988.2 9407923.4 9143038.2 8506344.4 10648223.1 10399540.6 10218989.6 10444798.7 10044543.8 9276962.6 10313928.3 10128435.3 10532566.5 8705724.9 11455604.7 11399772.8 9516609.3 10103839.3 6966646.8 7834455 4399932.9 7053576.3 6759658.9 7308013.2 10216702.1 9315845.7 9294915.7 9863405.4 9570573.3 10681760.2 9432832.2 9483181 9449185.6 8576960.8 9472403.6 9510418.5 10853389.7 10204600.3 9860016.2 9721565.1 10464924.2 11254942.6 8966720.2 10671802 7964760.6 9716945 9584990 9653883.1 9923408.1 9577131.4 9741366.8 10090134.3 9011942.2 9403018.7 9042787.4 10383820.7 9299028.7 10143822.5 0 10352130.7 9823290.9 9116583 10423834.4 10646099.4 10845594.9 9470933.2 7447345.8 6688189.1 6178663.4 7268228 8275973.5 8394015.2 7565625.6 9295631.5 9787462.6 6133866.4 10899047.6 9843401.4 9805014.2 9257715.2 9806760.4 10372735.6 10498921.9 10535061.8 8927200.9 8818954 8984325.2 10341593.6 10407149.3 9683969.2 10368426.3 10435009.6 9455151.2 9428661.4 6789108.9 8907206.6 9363823.7 9518810.3 9227625.2 10174318.9 9170680.2 8650283.1 10179685.9 10301474 10149026.7 9930592.8 9979197.1 9864291 9967796.3 8963625.3 9622827.6 10241348.5 10272660.2 9490518.9 9898850.4 10246887.5 9850948.8 7049623.5 6289642.3 5195290.8 7446627.8 7676193 7638748.7 9549914.6 11188082.9 9134015.1 9055390.3 9595597 8571398.4 9686821.1 9074156.8 9147579 10095802.5 10319440 9293064.4 9391464.4 10368652.8 9951145.7 8681877.2 9444633.3 9221257.3 9612452.5 9539378.5 7189987.5 7119711.3 8324122.6 9611468.1 9960844.2 8892170.3 9526782.1 10050586 9352558 8670553.2 11260745.4 10055137.2 0 10779221.4 10179859.1 9752298.4 10126866.5 10736893.5 9779196.1 11629835.7 10814740.9 8266193.9 8280747.8 5833298.9 10820165.9 518.7408_56 C07306 Octreotide;D-Phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L- threonyl-N-((1R2R)-2-hydroxy-1-(hydroxymethyl)propyl)-L- cysteinamide cyclic (2-7)-disulfide M+H+NH4 Unique InChIKey=DEQANNDTNATYII-RRCPSWKPSA-N 518.7408 56 4 518.8291_49.7 17632778 883068.9 15100779.8 16119756.4 25727317 21368815.9 14281510.9 12974188.2 13182134.8 18292801.8 1064168.9 17110670.1 29550544.1 18343044.2 16700109.7 14027403 15160939.2 26589115.7 14978424.9 23324984.5 15658977 10658793.3 13429360.8 10567028.8 16353445.1 8972251.4 16143422.6 0 15385301.8 21814335.1 30252824.7 17194660.7 14670225.7 16507170.5 13811278.5 26196494.3 20946727.1 33427101.4 15163050 20883814.2 14409280.1 16619992 19590305.9 21499686.5 29247351.1 17451520.1 21670520 20615228.1 4647211.2 6188665.3 6725140.1 3993210.4 9438678 21985907.5 12525102 18333785.1 16592877.9 21531188.8 12481687.5 25982313.7 17512024.4 31726644.3 14042341.1 19533926.5 8816001.7 20255865 0 16737053.9 22846823.9 18059116.9 19698623.9 26364714.8 18706622.8 7545783.2 6916444.9 24820238.1 28792583.8 26869505.6 18559310.4 20788537.6 8408481.8 26644539.2 22831692.1 27046969.7 7990927 14052851.3 10615545.8 14111858.6 20534532 18633020.1 12826592.6 7534295.4 16730627.8 7038285.5 20520077 11808346.4 19251086.2 19585307.1 15739232.7 3949453.1 4156464.7 7553139 7372164.9 16672468.8 20969651.8 18448761 15631553.6 21126986.9 15105289.7 15152161.5 26751127.1 13869688 22214055.1 14113176.6 18260938.1 7137302 20951493.3 14857284.9 25646096.7 18568545.8 13081312.7 15351662 13086151.5 23919118.4 23564872.6 14798350.5 23793012.5 15280998.1 11019807.1 16204700.3 11727900.1 15563977.6 26156415.7 19768214.2 18428976.7 6106594.2 24685975.8 39520323.7 11925720.9 18628950 22031235.5 8197734.1 17020044.1 17469836.1 12110969.6 25595590.5 30887864.4 12333596.3 6420089.4 5678739.2 10754476 3515485.6 29744704.6 13028605.7 16074286.7 13087069.7 13948837.4 19406795.5 29533433.7 17370759.9 20282598.3 17829830.3 14549761.6 26374466.7 25188758.3 14256105.6 18777373.2 23568583.1 10933890.5 11057024.2 16607648.2 27816422.2 14470370.4 10177662.4 4018532.1 8872216.6 32297853.9 29949583.4 22744438 12556044.1 21114064.6 16069170.6 19830849.7 11650063.4 17140341.2 20154493.8 22275814.5 16402800.3 27006392.3 17979366.3 13887533.8 16724917.9 11316654.7 27083201.8 9330366.1 11699108.3 18698990.4 15206062.1 5153706.5 6413115 6132372.9 8922069.9 15339545.9 25835020.2 21626341.4 24893169.5 27830502.3 19849512.9 8739474.1 27044528.7 15181125.5 8365298.5 20661894.3 19004568.6 14792542.3 12516081.8 14621046.7 21138386.4 17654959.3 18076092.8 10196261.2 19882722.6 21431510.7 6230785.6 17197845.1 0 10947219.8 30291887 28057932.9 22333946.1 21105780.8 11720772.3 15495544.5 27427057.3 0 15010976.8 19824654.2 22176559.7 14049657.1 18545234.5 28747518.1 16447270.5 7360880.1 7437446.8 6522449.8 5636958.6 23698198.7 518.8291_49.7 - - - - - 518.8291 49.7 4 518.9248_59.6 0 5942445.1 1289032.7 1243578.4 3234792.4 3322777.4 0 2123596.9 1968478.5 3912017.6 0 2610324 3357729.9 2195709.3 2942561.9 2659573.2 3116532 3965844.2 2593829.6 1521667.4 3041428.7 2916072.8 2195105 3093706.5 3579462 0 0 2198539.3 3985018.7 2577683.4 2415760 3387147.7 3598502 2825212.9 2656465.1 0 3274601.5 0 1390826.6 4448374.2 3834069.3 2743422.3 1463193.6 2590900.6 2834705.9 0 4985972.9 2246038.1 0 0 17006553.2 0 0 0 4544144.4 4766636.8 1877554.2 1899881.4 4355612.5 1832780.3 2302840.2 4148756.2 3083021.9 3137279 4025031 756101.2 6654458.5 0 5648443.3 4591285.6 3362101.9 6762760 2244197.2 565284.4 0 384860.8 0 2881665.1 3346246.8 2489535.7 2654696.1 0 3279589.4 2619486.2 1467705.1 3893355.7 2637310.4 3740824.6 4941256.2 3476914.1 2544938.1 4430683.3 10927596.8 1463123.5 6757228.3 1132015.4 2435981 0 0 0 0 0 13525318.7 1076898.2 5199259.5 1049595.4 2142243.1 1057752.7 2163707.9 4288710.5 2831384.1 1723965.5 4272968.2 2907399.8 4616206 2060333.9 3016156.6 3010299.4 3026414.1 2004781.8 2244816.1 3967682.6 3536201.3 11096926.2 2656281.7 2267009.7 4013785.5 1883175.1 1808458.1 2444688.4 3709472 2121532.4 5444608.8 2353186.2 3229483.4 1348995.8 1131019.8 0 1705974.9 2427774.1 2287443.8 3880928.3 1208034.9 962220.9 1319293.1 2450402.7 2560984 0 1474278.1 12900865.3 989727.7 0 3533127.1 907343.4 3260441.6 0 3786222.1 1795383.1 4204245.4 4011752.9 2926938.2 1080239 5179776.7 4301014.3 5256395.8 4487755.6 4441854.3 2122133.2 0 0 6157653 1996687 3357168 0 0 3035690.2 5428856.6 0 1216326 4133999.2 6102479.6 807960.2 2010063.8 2506923.5 950961.2 2903206.6 1656440.3 1948831.7 1717491.7 3655067 1124836.1 404594.1 3591214.3 473091 816497.5 2202000.1 1712660.8 0 0 0 922344.1 2476220.1 2542004.5 2929775.9 3030224.3 3934890.6 4153857.5 1179728.9 1360374 3049070 2673490.8 1621766.4 3024598.7 2473235.1 1427602.6 2537357.5 3962079.9 6233568.4 1523398.7 1602427.3 3539488.9 1192940 0 0 6123283.2 2776272.7 2812053.4 1344952.2 827566 6170939.4 7836416.2 11928733.3 1082617.4 1101876.7 0 1220202.8 1618652.9 1036938.1 1483425 3760038.1 1988518.3 6308155.2 1542466.7 1232025.7 0 0 3561126.1 518.9248_59.6 - - - - - 518.9248 59.6 4 519.001_60.1 0 0 1562030.7 1554517.6 1143876.2 854624.1 1759401.5 1950753.8 1115525.9 472870 2032648 1820543.1 546345.5 1268174 1962440.6 1026198.3 1346410.1 0 890815.9 945486.4 703075.3 1664241.5 1394479.7 1573719.6 1199827.4 2271687 1908451.7 2743890.3 1460361.5 756613.5 951368.3 872342.6 1676624.9 1107822.5 1074468.4 1752381.6 601703 491545.1 2392487.7 545529.4 0 1341884.9 816028.4 0 469798.5 1244592.5 0 0 1607311.9 1914553.5 0 0 2259669.9 1923847.6 909027 0 1291033.3 541906.2 677268 1802951.6 828796.5 1198031.2 1196869.5 1529446.5 1516714 2068531.9 371422.8 2353939.5 0 0 1133943 0 0 461119.9 1985249.6 0 2068202.5 1018068.2 734263.1 896159.8 703378.8 1944509.3 0 1384356.5 1254592.6 1142758.8 464163.9 1192790.5 870577.7 1516345 1514514.5 0 1323948 0 940449.1 1732820.8 2535682.4 1228036.7 1059142.6 0 0 1749447.2 1171945.5 1200509 689212.4 1931233.7 530466.1 248592.1 1116396.9 0 1415523.1 2036909 1316419.3 1077631.6 0 618812.8 1055370.6 1709729.5 1899882.7 1177987.5 1142400.6 1153772.6 695277.5 1479843.9 0 0 0 1351762.3 1800557.6 1641706.6 1827661.4 337409.9 394714.1 1757377.8 587907.5 2215197.8 2105290.2 0 1373062.6 0 1583851.3 667494.2 1065815.9 1164447.4 1294556.8 1662700.8 2403352.3 2014286.8 0 0 1450068.5 0 1725499.9 2184315.5 1643050.1 2151587.3 719604.9 1637376 579419.3 0 840407.8 665283.6 1222801.2 939840.7 704811.3 0 0 641176.3 2651881.6 1579493.3 1404825.2 1129691.9 1739543 1953384.7 832568.6 1332021.3 349465.6 2014187 990468.5 800021.2 579130.8 1290750.4 1479425.9 433987.6 951158.8 971309.8 2407306.7 1363781.9 1958583.1 0 922416.1 1276674.1 0 1179378.6 1188292.9 1861208.1 1967911.5 1862083.3 0 0 1916801.7 1339713.7 1109746.8 1439488.4 1906524.1 1522084.4 1588413.9 2050801 2743140.8 3150415 1158643.8 1222340.4 782183.1 693783.9 933644 1311708.5 1444531.1 1519821.3 944260.1 1325684.8 1025635.9 1125196.8 1327134.3 1661400.2 1134571.5 1170642.8 1286324.4 2363720.2 1584247.8 545321.3 920933.3 491313.9 1190998.3 1099734.9 0 787815.7 1190933.6 2183171.8 573339.4 482702.6 1571185.5 828170 959411.4 1640645.5 991219.6 0 0 519.001_60.1 C11099;C20220 Fipronil;AM251;AM 251;AM-251 M+2ACN+H;M+H-2H2O Multiple NA;NA 519.001 60.1 4;4 519.3239_42.5 157720221.3 108702591.2 200531514.9 208359891.6 146943118.5 145606191.7 131238687.9 182306373.5 143221863.7 205066620 162830248.6 183760051 171478618.5 146871261.4 159246495.1 138777164.5 123648449.6 181078550.1 180811867.5 181053476.9 161388662.8 116901754.4 108714268.7 145445911.5 155579750.9 222849562.9 205705952.1 135665604.2 128779425.4 151296641.9 156228015.1 158743024.1 165413364.8 142082039.7 135992650.9 154426660.8 152509292.9 166417534 186390452.4 207075645.9 136692213.9 143420997.8 140124036.7 134277346.9 205582385 163575978.6 164093765.5 137617430.3 195877468.1 220647508.4 131549736.3 145722126.8 231285189.2 214588634.6 161876527 167745102.3 148514071.8 152904358.7 138664716.1 140595064.9 184963308 194262619.9 162668388.1 177222670.7 182345922.9 160192213.5 141839591.2 135896509.5 149114740.2 188146946 175940319.4 180890447.8 128328877 128380718.8 223930576.7 221574123.7 176715833.2 158028547.9 168291002 144889581.6 161759824.3 145144840.6 205366876.2 144605636.2 127944323.4 129810473.2 125967231.3 175837911.8 129630653.7 134815345.9 146650974.6 150556145.8 119628745.3 100960982.6 139955904.1 157408439.8 164025888.9 190486629.1 190425793.7 140058537.9 142116959.8 188752144.9 182139109.9 148386036.8 169120178.2 184569152.3 178129096.9 155389709.2 138150139.3 157486418 163758434.6 196836009.6 171018126.3 165011863.2 139393226.1 125968525.6 167743833.7 154554940.8 162113751 125166577 156265171.1 175227695.8 142920430.1 191418818.1 159710240.7 159950090.1 178306772.4 139927761.3 134429088.1 162479471.5 143945066.5 143271002.6 184685318.7 215778327.4 140944331.5 111423646 170137284.4 290063346.7 130781575.4 147768367.7 133244939.6 124960100.2 159026691.2 156572816.4 129081809.1 186588563.5 205583973.9 209559162 165888825.1 123460051 199751390.3 140627733.7 161784216 148592208.4 109807783.1 141441115.8 118473201 157876349.1 138567124.3 165078840.8 147699976.6 135444154.1 136879076.6 153462006.4 203542712.5 149333804.3 128745214.9 154691419.6 130906211.3 118304933.3 138291479.9 149998266 171036642.1 203589851.4 158261018.8 133868947.5 154637023.6 214852919.9 193670373.4 140713632.4 147437586.3 164276360.9 175842936.8 122304741.9 188110822.7 162099292.6 211552316.7 163690252.6 188661376.1 128183512.3 136114482.1 150228577.6 188969909.3 202578466.7 169615658.1 127460629.8 242445271.8 157684617.1 147461992.4 131920072.6 196186465 172505654.9 153559116.9 101488729.7 174556001.9 182838525 139548404.5 182306631.7 159634607.6 155041687.6 148149653 118071099.8 153994730.9 161275055.2 169157251.3 128710763.1 157829563.8 186082483.9 137407273.8 170183427.3 111618899.7 159953475.1 208453899.6 206088801.1 117677121.7 165546907.6 129982774.5 183453081.9 158212842.1 175959278.1 164014848.9 136341746.7 152394418.5 159452074.5 128639235.1 126002317.7 180214538.8 171037593.5 168864464.9 137197998.3 216301343.2 133792243.4 121524325.9 194567817.1 172438069 138503655.9 239084318.4 519.3239_42.5 C09211 Hodgkinsine M+H Unique NA 519.3239 42.5 3 519.4046_25.9 4393394.8 981984.8 0 5202536.2 5056053.8 40660259 34307981.5 22483665.8 27330542.8 42686894.1 13200405.8 26782761.3 2392900.9 3798623.8 19086919.7 17699698.1 11459308.4 11705005.9 21572971.6 11492953.4 25992205.8 36947004.1 28235571.6 9734240.4 12693453.2 3655057.2 1848639 18416913.4 37886358.1 12110574 15392583.4 24327130 33011092.3 19726350.4 3953628.5 21230022.3 14523158.7 15205036.1 10338220.3 7781478.9 10902108.4 32051112.9 32742201.9 6696891 29070748.5 39127430.8 21136295.5 10926784.7 7143962.2 4961896.9 445192.7 6589246.5 8059635.5 8734037.8 16358214.4 17127252.8 13819317.2 13031304.2 11327575.1 16786163.1 8194434.4 17537999.4 19328930.6 16733567.3 7935675.5 23141481.1 53189091.1 15212065.3 24712681.2 9634566.3 14816432.2 12096854.6 22780785 9489780 7952761.6 0 6992610.9 28664394.5 29207342.8 29979198 10167148.3 21687113 9181084.8 20526152.3 40729653 43049913.5 42303983.6 5869356.2 10542768.6 0 6481132.4 12379705.9 9526470.9 6386070.4 26007819.8 27548465.1 47856634 2802194.8 2783361.2 4247049.6 2400152.6 9418710.4 0 24495025.3 28543353.8 18328666.9 13634540.9 15334028.1 22087884 35438816.2 6804115.3 16413907.4 11922562.8 12740732.8 31807913.5 12196740.7 37403610.9 10206324.8 11184290.6 48420341.6 10158925.6 20895836.2 15658143.2 1495687.5 30929781.1 12320196.5 8928459.6 8382480.9 19147092.5 23045701.3 6595101.8 45710159.4 0 29992725.7 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16710130.5 11629792.3 4458759.9 7070369.1 0 14060406 13583106.9 12643872.1 11685235.4 13729760.7 8657231.6 29215320.4 22560448.2 0 1201091.8 0 8243396.5 519.4046_25.9 - - - - - 519.4046 25.9 4 519.4238_21.6 0 4093269.3 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 4978583.8 0 0 0 0 0 21738100.5 0 0 7258742.7 0 0 0 0 3159687.1 4567322.5 0 4665392.8 6162562.9 0 4426873.7 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 8249018.1 0 0 0 0 0 0 0 0 5415767.6 427315.8 0 9989324 0 0 0 2723816 0 0 2407046.5 0 0 0 5912610.5 0 0 1897052.9 0 4327805 0 0 0 0 0 0 3809783.9 0 3521705.8 0 0 10431578.6 0 4139782.2 0 0 0 0 0 0 0 0 0 0 0 0 7249623.9 8461689.7 0 0 9081568.5 7000252.7 1448949.9 5648921 0 466929 0 14172239.7 0 15314903.7 0 350806.2 2391545.5 0 415766.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3806917.7 0 0 0 403063.9 373479.8 0 0 0 0 0 0 0 13334702.2 4131067.7 7139126.9 3878436.4 0 0 0 0 0 0 0 0 0 0 0 0 519.4238_21.6 C05801 2-Hexaprenyl-6-hydroxyphenol;3-Hexaprenylcatechol M+H Unique NA 519.4238 21.6 3 519.8315_55.2 1471495.8 1803093 1254447.4 3088110.1 2426682.4 2098513.6 2715822.2 2471549.3 2128208.9 1869957.7 1392195.2 1642753 2032920.1 2236018.4 1924753.6 1772479.6 2450380.8 3196277.6 1414071 2972369.4 1742097 2354247.4 2038318.9 2041104.2 1681496.5 1547450 1927517.1 5671006.9 2138860.6 939510.2 3043850 2727692.1 2221386.5 1371632.1 4434672.7 1663617.9 2380784.2 1807824.3 2278335 3368494.6 621319.6 1939088.2 2155833.2 2600425.4 1803052.1 1723398.5 2271927.7 1972797.5 1238325.2 1663890.7 2411677.6 1923962 2535463.5 2415437.8 1857169.4 681909.9 1616271.6 1873044.5 778051.1 2944726.2 2470730 4033574.9 0 1400721.9 2016896.9 3146066.3 2656458.3 1874946.2 1354737 2743777.3 3708758.2 2152776.3 1952049.2 2085503.3 2320969.9 1975605.4 1814627 1622495 1721858.5 2461470.3 955831.1 1813902.7 2215762 5254022.6 1699263.8 2612013.7 1887640.2 3601681.3 2974262.3 1900148.4 2517535.7 0 2417721.7 1620359.3 1368821.6 1548594 1945946 1399489.9 1506776.5 2241262 1857447.2 1721614.4 1768572.6 1595319.5 1630146.1 836248.7 2821643.1 1487893.9 2328489.2 3057720.1 2520138.6 1557794.9 2425225.7 2595040.5 2435048.5 1020625.1 1814549.8 2655916.5 1500231.8 1712551.4 1963900.4 3989399.3 2308187.2 1759341.9 2242241.8 1898779.7 4907014.1 2175501.3 1354236.6 2356117.1 2087752.6 1771637.3 2946400.6 2169656.8 1994375.7 1504684.3 2527291.8 0 2293867.1 1746632.6 2340572 1085362.3 2053031.1 2045510 2447921.6 5145443.9 3333919.6 2286425.9 2731570.4 2383156.8 1412678.1 819708.3 1105457.9 1481437.1 2657750.9 3852014 1995211.8 2252395.2 2217462.9 4764463.2 3651154.8 2893374.9 1287970.3 4028638 1690765.2 2369152.9 2286552.1 1411224.3 1431946 2013655.3 3593835.3 1541823.2 1373488.7 2562152.9 798684.6 1801576.1 2285462.7 2662556.2 1636613.1 2511001.8 2087804.8 1656116.2 1569488.2 2303373.2 3207156.7 2459378.3 1397382.1 1476943.6 1387483 2975565.3 2150071.6 2084767.2 1875182.2 2995381.8 1789808.9 2028650.9 2151011.3 2245045.7 2535421.6 2338886.2 5045585.7 1478416.9 2856190.3 1674785.6 2161120.5 2371976.1 2213873.4 2044480.2 2061716.3 1359395.7 1854759.7 2050056.9 3017406.3 3611738.4 3364174.3 2239845.4 2711390.4 1400799.9 1388733.8 2795090.7 2194723.1 3253809.7 1651073.7 1989232 1940196.7 2964109.6 1693764.1 2487310 823291.5 2120400.8 1003176.6 2212637.1 1212808.7 1031728.1 0 2096385.6 1908734.4 2526528.7 1893001.1 2377281.9 2040931.4 3262032.5 2154156.4 1431501.8 1058757.1 2674969.9 1475901 519.8315_55.2 - - - - - 519.8315 55.2 4 520.0055_202.7 0 0 0 0 0 0 0 224683.6 185637.3 144294.1 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 213670.5 408938.3 0 0 368635.7 0 379927 0 761568.8 256141.6 0 425605.1 363630.2 0 553773.5 726427.3 0 0 0 347407.6 0 0 425884.8 661186.9 334165.6 0 0 1093888.7 855420 0 287678.1 398371.7 284611.6 365441.1 408080 0 0 0 0 347268.1 0 0 0 0 0 0 0 0 0 364628.4 764832.1 525779.4 418179.7 351913.8 0 613511.7 0 0 0 341650.9 0 0 0 0 0 0 0 0 0 0 255479.6 406863 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 543685 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19279.9 0 0 0 0 0 0 0 0 0 0 265022.8 0 0 0 0 0 0 0 0 0 0 0 329999 0 610268.2 0 0 606496.9 0 503502.5 0 248663 935617 193946.9 0 292279.1 577507.2 0 0 0 0 0 0 649548 0 0 584775.3 578398.3 180809.7 480154.8 0 0 198986.1 0 776531.1 645936.7 872348.7 434357.8 304594.5 0 0 582039.6 495548.4 0 0 0 0 0 0 0 0 0 0 0 0 0 341071.8 0 284393.9 0 0 0 0 0 0 0 0 0 520.0055_202.7 - - - - - 520.0055 202.7 4 520.0235_60.5 811209.9 0 2163342.9 1579933.8 684292.9 585296.1 0 0 1737082.4 2105096.1 1395487.5 620885.7 902319.2 1417704.7 2306607.1 0 918937.4 0 1806806.7 1050752.4 1917185 0 760560.9 2302486 1822770.1 1492911.1 1291869.9 1656607.3 2611703.4 2351760.3 1056851.4 0 1175384.2 855566.3 1616945.8 860848.9 1022310 0 2058226.9 867913.9 0 0 1395695 943520.4 3198805.5 2679460.6 750964.7 833332.9 1378390.1 1239520.4 0 0 1950831.1 1889145 955127.5 634354.2 1167618.9 2795041 0 1075002.3 1071569.8 869661.8 0 2108991.3 0 0 1406781.7 0 0 1227619.8 0 1405521.2 1154654.1 697528.4 1796192.3 1765617 650121.5 0 1076606.9 0 1098300.6 0 0 1505240.3 3595100 1258312.8 0 466113.9 1360932.8 1386018 2567341.4 1229566 1806327.6 0 1271638.4 1594135 986175.6 1316317.4 1001498.8 0 0 1774388.4 1730494.4 0 0 923743 1147361.3 1307795.8 0 0 745092.1 1317030.6 1267643.2 0 2492028 958058 1025882.9 969362.2 1071408.5 1076519.7 993944.1 1712797.2 2187791.8 1473812.8 2029913.1 1155822.2 0 2106088.2 1981643.8 810954.7 1006539.2 1176410.8 1590427.3 1198870.5 990083.1 3456702 700724.8 0 1000032.7 593546.8 981036.9 0 2216504.7 1504683.3 1247090.6 826307.7 2535132.3 2099759.8 0 0 1398339.1 0 1111360.9 734778.3 0 0 954131.8 1126993.7 1204445 901697.9 1087192.8 0 998742.7 1174853 1376694.9 1993618.3 998144.4 2125380.1 1489267.1 3187079.2 982259.3 4036181.6 1018725.5 1624551.1 0 838803 1394810.8 1318689.5 955161.2 1204268.2 1804315.4 1099870.9 2272499 1174351.7 1113883 1373790.2 0 1500720.7 929587.2 1347825.6 1125405.4 1357503.1 1340679.7 2163217.7 2182236.4 0 2044349.2 0 0 0 1308595.4 1280442 1583910.3 0 0 1086138.8 0 1086705.2 0 1233166.7 1518486.3 0 710121.2 2349008.5 0 969841.1 0 0 2528709.4 2395932.1 996369.6 1347060.8 1332312 1449720.9 1014277.2 1136296.7 0 769835.7 977647.1 1826658.8 899776.3 1465984.8 2065942.1 1246466.3 0 3703184.3 828790 0 1067906 2214490.5 2445447.8 0 1305711.8 826644.5 1948605.2 0 0 520.0235_60.5 C19358 Carmoisine;Azorubin;CI Acid Red 14 M+NH4 Unique NA 520.0235 60.5 4 520.1223_40.9 1675120.1 1590344.2 668197.8 1108567.7 1701766.2 4407759.4 4929289.8 3395033 4182378.5 3364313.3 3899831 3205967.6 1661268 3422386.4 1955814.5 2537525.4 1477501.7 1199598.4 6507191.7 2030972.7 2071082.1 6583296.6 4309397.7 2480561.1 2827349.3 872700.3 931069.1 5186976.5 6404199.7 2693476.3 365555.4 3395504.2 2400916.6 0 4154764.3 2794611.4 2263447.3 2239079.9 3628574.9 1624166.4 3754644 3522061.4 2085928.4 1595335.4 3821268.8 4234249.8 2883514.9 3611466.4 1065067 1146969.6 0 1049417.3 543365.5 1135679.6 4101777.2 3467311.6 3770638.8 4318115.2 1451219.4 2138693.2 3594001 3095758.6 3367872.2 4339388.5 4610731.4 1379377.3 3722137.7 1505882.4 1468483.4 0 2660209 2221139.4 2666438.1 3428239.6 1139738.7 1153425.1 1354587.2 2444797.9 2390717.5 2079616.8 7355654.2 2368633.4 3046037.2 1505352.7 4996946.5 3739862.8 5583793.2 1958578.9 2391523.9 1634297.1 3654345.3 7113677 3434130.4 3619650.1 2149776.2 3705590 1898333.6 1405117.6 0 517682.2 56482 3632251.7 2014400.6 2404812.4 3070117.1 2719344 1767885.8 1954083.5 4644869.5 3633047.8 3101969.8 5689100.8 2488964.8 4380824.7 3551019.2 4362232.8 2528350.8 2334793 961680.6 3563550.8 2285663.4 1994806.6 4507371.4 1791014.9 2574254.5 2162356.4 7352476.3 3487189.6 2964552.9 2651122.4 2420148.9 3322939.5 2389835.1 5730560.8 2832589.9 4525273.3 1309216.7 0 2495176.7 3667725.9 2885785.3 4505903.3 4215209.3 2953741.4 6165231.7 1730822.6 1696587.4 751175.6 189670.9 0 2040397 1379241.5 3184927.9 1133544.1 2011803.3 2843214.8 3912915.8 1784602.8 1305225.4 2343957 2418736.9 2872973.9 1553562.6 1605336.8 1999966 3673095.4 1743741.2 1526343.5 5827392.9 4956018.8 1576387.2 5134043.4 785212.1 5863931.7 4862758.2 4808616.6 1560521.3 1517752.6 1437448.8 2860795.4 6473382.3 1866120.8 2131519.6 4308679 2455784.7 3636991 3515494.3 5401825.3 1477423 3196602 4593281.4 3202932.3 3392745.4 1836443.8 3516867.4 4536707 1195983.2 0 0 0 1545796.8 1778187.6 3063844.8 3218228.1 3015985.5 3287318.5 2128766.6 3135459.6 3657579 1778132.3 3775886.4 4308893.9 4360079.9 2662276.7 447208 2702817.7 3679541.6 3280769.6 2815220 3479993.9 5477557 1881765.3 2210013.4 0 2264436.6 2943120.6 2811771.1 7598474.2 762461.3 2603994.3 2427481 8810658.4 2085760.3 863418.3 0 2253533.3 3308161.6 2566609.8 1162618.3 1591158.2 2172012 2582925.9 3557739.9 0 2832274.6 0 4616300.3 520.1223_40.9 C12642 Pelargonidin 3-O-(6-O-malonyl-beta-D-glucoside) M+H Unique NA 520.1223 40.9 3 520.3315_41.7 17281534.2 46677306.3 30105547.2 33445332.5 7822822 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4136148.4 5406728.5 4956811.3 4238678.5 3312215.4 2882701 0 3393243.9 5871240.3 4047707.5 3421844 4623793.4 4573076.5 4129709.5 4252642 4142943.6 3798177 4061610.6 2722441.9 5812472.3 1661438.5 3372091.5 3614402 4445352.1 1393852.2 3910114.4 2833666.7 3794500 4614272.7 3923926.6 4426828.8 4513901.6 4639950.9 4288128.2 4985154.2 4110390.7 4385513.8 3097156.4 3991123.8 3895107.5 4054314.5 4052229.2 2677481 1984038.1 4081969 4808726.4 4045143 4253909 5081219 4555796.5 4281091.9 4173271.4 4232784.1 4888803.7 4538794.4 4427402.8 4341399.9 4053372.7 4405950.3 3608047 3602787.6 4283579.8 4642520.2 3762780.2 3809556.2 5412498.4 4889628.9 2735476 0 2670447.5 2861057.2 4055582.7 3835168.4 4648759 3528557.8 4747855.6 3261197.2 3950198.4 4408631 5768824.7 5283166 4558780.3 5379648.1 4700844.9 3921929.5 4624605.1 4120293.6 4323533.8 4767459.6 4258929.5 4895163.7 3517308.3 3340500.5 4489926.9 3709683.1 3750860.4 4162006.6 3546821.3 4238581.3 4044299.7 3546931.5 3871841.6 3712911 7022045 4155698.3 4244792.7 2582712.6 4507440.5 4309080.4 3782153.1 4057358.1 3075132.4 2357157.9 2385890.5 0 3511089.6 520.8293_56.5 - - - - - 520.8293 56.5 4 520.9218_59.6 3454356 1548766.9 0 207161.7 4078757.2 4201430.2 4917754.9 2459532.2 0 4214456 0 0 3075134.9 1646022.9 4630820 2875738.6 1854112 539829.9 771679 0 9776201.5 1780509.1 5542688.9 3226439.3 2328543.5 0 0 0 3986636.6 6122158.7 4061429.8 1978143.1 4889073.7 2333224.1 2021318.1 0 5819028.3 0 0 0 8326568 4755242.9 2825924.6 5891591.7 3604323.8 0 6906996.5 0 0 0 0 0 0 0 1450369.7 0 0 1146215.8 4681319.9 0 3167991.9 0 859672.7 601972.5 0 1206323.9 9884953.9 3303706.2 4795013.5 4297915.3 0 0 4636961.7 4163730 0 0 2984386.2 0 0 3421158.3 1253234.7 0 4690487.9 0 0 6801007.6 4138529.1 0 3187671 7850025.8 0 3914241.9 2340756.3 0 4685925.5 0 0 3337818.5 0 0 2731004.2 5404090.7 0 3485617.4 0 4031941 1505476.8 2119586.8 2853173.5 4815550.6 0 1903087.8 1719606.2 2430621 0 0 0 0 0 1597716.9 0 0 3449344.7 0 0 6117760.4 0 1679832.7 0 803913.3 0 0 1358879.3 2245746.1 3404917.6 3952523.1 2787767.5 0 10054370.8 6821680.2 3330289.6 7456708.5 0 4278508.5 0 0 2715502.4 0 0 0 0 0 2698825 0 893286.2 0 5182272.3 1076888.2 0 4569149.9 4321305.7 2864819.6 4304698.9 9861454.5 5631103.7 6772740.3 6243470.4 2185987.4 0 2661874.6 0 4024346.4 0 0 0 0 4014388.5 0 0 0 0 0 0 2098291.8 0 0 0 0 0 0 0 0 950882.9 4454599 0 0 0 0 0 3337186.6 4389372.5 0 2052776.2 2315504.2 0 3513139.1 4233710.3 1871740.8 0 1762929.8 0 0 9413116.2 0 2996285.3 6375376.3 1452863.7 3850787.6 1679194.2 1997155.7 1282789.8 5310039.7 0 0 2618632.8 1710540 0 6228158.8 2156519.7 6826382.4 5558991.6 0 4039513.5 2894588.5 0 1803500.9 1088389.8 0 7572846.7 7111165.4 0 0 2109127.3 0 0 0 0 520.9218_59.6 - - - - - 520.9218 59.6 4 521.0086_201.6 0 0 0 0 873098.9 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 979130.8 901443.7 684712.2 1243761.1 475816.7 0 0 0 0 0 0 526310.1 763339 683588.9 708453.5 929364.8 770638.9 802179 0 1932489 510489.1 930193.3 968149.9 965352.3 749012.7 1530194.7 1597436.1 0 0 866501.5 808089.4 0 0 809714.2 1872351 977957.6 1367227.4 0 2326853.7 2080510.5 563185.2 696857.1 645427.2 691864.9 649793.7 764074.4 528764.1 608659 0 494201.1 699527.1 0 767373.4 0 0 0 0 0 0 0 490256.2 1117405.8 908882.3 0 830488.4 0 1227969.3 0 462576.2 0 616699.1 0 788825.8 0 0 0 0 0 0 0 0 0 0 1215234.4 395914.9 0 0 0 0 699682.6 0 0 0 0 0 0 653658.1 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 727999.4 0 0 0 0 0 0 0 0 0 0 0 0 578537.9 1681853.3 0 0 0 0 0 0 0 0 1772051.6 0 0 1635719 876353.1 0 0 1000208.8 0 0 0 0 0 0 1401145.6 0 1387121.9 1193729.1 1303068.9 674235.1 1219679.5 0 999095.8 832961.6 723954.2 1610471 1341941.7 2144391.4 790616.9 631771.4 528999.1 627246.3 1568864.5 858813.8 0 0 1086284.3 677437 0 609322.2 0 488095.4 550684.5 409287.1 0 0 0 603250.5 0 529850.8 0 0 322178 0 0 0 0 0 0 521.0086_201.6 C10985;C15311;C18508 Deltamethrin;Decamethrin;NN-Bis(2-chloroethyl)-DL-alanine hydrochloride;Clothianidin M+NH4;2M+Na;2M+Na Multiple InChIKey=OWZREIFADZCYQD-NSHGMRRFSA-N;NA;NA 521.0086 201.6 4;4;4 521.0263_59.7 16006722.3 8968297.5 31093401.2 32950009.4 19704161.3 17779207 18104342.8 20315195.8 22458055.7 19412912.6 19361375.6 19536536.8 17302748.3 18689911.1 18918726.4 17340867.3 19615706.5 19534294.7 20510914.3 21279388.4 21833877.5 19220420.8 17198512.8 17831593.3 21350844.1 29128090.8 29297064.8 29793326.9 21554206.9 15935011.2 22429559 18506435.5 24456128.1 17688236.1 23507830.8 20125056.9 21086284.5 23064116.1 20737867.9 19072036.9 15248925.9 18707506.7 21012546.3 20147250.7 18479080.8 24173724.1 19305338.1 18040396.5 30174640 28334720.9 7232294.5 11341233.1 31491203.2 33600798.1 20107240.9 16816236.9 21035997.5 20840165.5 13484584.6 19495309.4 20656824.4 16172082.2 21471955.7 17273158.4 18375117.7 23538805.2 19978541.3 17765751.3 17721810.4 21514639.1 19565092.7 24728246.4 20101166.8 18754824 31965249 30616323.2 19104255.8 21775497.8 20823373.6 21444405.8 21156169.6 18946702.9 25794678.8 20198755.6 16247852.9 22376441.7 18436691 16427515.8 22664568.8 22484936.5 18886517.3 19186595.1 29200621.2 15752849.5 19299834.1 19712131.1 24202913 25709627.2 24792652.5 7308652.5 9276381.8 25552842 25566242.7 15640338 18111505.5 17676471.3 20470446.3 20268545 17659935.4 21066052.4 18767742.9 19965005.7 22647073.7 21917114.4 20563125.4 19313140 20524592.9 17957622.3 20781317.1 19960917.4 19153348.4 22325372.2 18721104 26454070.1 20988776.2 18600613.3 37774087.7 20252592.7 17382522.3 19812248 19626622.6 22057620.7 25662100.4 22687157 20340665.7 18818631.2 18447394.8 18118739.8 18106603.1 20474975.3 20794726.4 18063187.2 21650716.6 19690157.9 24652277.1 20155915.2 34615356.2 35854777.8 10394150.5 9773837.9 33008453 11625765.8 17976754.9 18560424.5 19372134.3 13813375.4 19064527.8 17504767.5 21413819 18443969 19342613.4 20535608.1 20511888.1 20246034.1 19611258 26464063.2 21521006.3 22006745.6 21589164.3 18132096.9 20528827.5 19601744.3 21937816.4 28774983.9 16478967.4 21039006.5 20643398 20108160.3 22077138.7 22712961.1 24234774.7 22632102.8 20229541.6 21063194.5 21452781.5 22833448.6 19724277 24070279.6 19744410.1 22370937.3 21070895.4 21992608.8 20310946.3 20784910.4 21011126.1 20569402 35992430.4 34724815.1 7165896.7 5139466.8 26058122 25323988.8 21434692.5 11871640.3 21636087 18693511.4 18224354.7 20964515.2 23273022.9 22126235 26203156.9 20684939.8 25753336.7 24129157.4 24607375.9 18536578.2 23770682.5 16469208.2 21589346.2 20016638.5 20988473.8 22922785.1 30660998 28823839.2 21109908.1 18912540.4 19581952.8 19781071.2 18637655.3 19320231.3 16531256.4 26489173 21738248.7 20560992.2 24565966 20364818.8 20640889.1 19045751.3 23248034.4 21761407.2 20735551.8 20000311.4 18952786.7 23050417.4 21955887.2 3252019.2 17303044.4 521.0263_59.7 C04188;C04582;C07752 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;Alendronic acid;Alendronate;(4-Amino-1-hydroxybutylidene)bisphosphonic acid 2M+H;2M+H;2M+Na Multiple JTFITTQBRJDSTL-WATOWXBHSA-N;InChIKey=CNSJRYUMVMWNMC-RITPCOANSA-N;InChIKey=OGSPWJRAVKPPFI-UHFFFAOYSA-N 521.0263 59.7 4;4;4 521.1019_61 1688122.8 0 0 0 0 2558514.8 0 0 0 0 0 0 0 0 0 0 971272.2 0 0 0 0 0 0 0 0 0 0 0 0 2748877.7 0 1852392.2 0 0 0 0 0 0 0 0 0 0 998288.6 0 2075333.8 0 3634113.5 3811627.2 0 0 0 0 0 0 1864693 2991533.1 1405839.7 2360211.6 2657115.1 0 2560474.8 0 1777494.9 0 3472381.7 2775934 2562097 0 3338785.6 2897845.2 1019781.8 0 2715101.7 2669676.4 0 0 4022177.1 0 1114059.9 2269787.9 2655447.8 0 5015871.4 358842.1 668627.1 0 1892874 0 0 2787314.7 0 0 1065345 4002045.3 2268041.3 0 2466391.1 0 0 0 0 0 0 0 3263861.7 0 3083567.5 2131191.8 3939078.3 0 0 0 1050549.2 1155572.6 3362408.5 0 1707442.1 2218368.7 0 1235782.1 819723.4 0 0 0 3591746.9 1482686.7 0 0 0 0 1045428 0 0 1766354.2 2858690 0 0 0 0 3196477.2 1204491.6 942146 0 0 2688171.6 0 0 0 0 1241129.7 0 0 0 0 0 0 1827320.4 0 2039059.2 3430685 0 4209639.8 0 4076470.2 3679357.8 1674524.6 0 2525210.4 0 0 0 1420013.7 0 0 0 0 2278755.6 0 0 0 0 0 0 2102511.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400420.9 0 0 1871871 0 3246337.1 0 1227931 1131776.5 2814679 0 3468417 1402730.5 1941710.5 2967202.4 0 0 3500294.6 0 0 0 0 2698603.8 3158664.1 0 0 0 0 1946234.8 0 0 841619.4 3400639.5 0 0 1406890.6 0 0 0 2913513.5 521.1019_61 C03646 Bis-gamma-glutamylcystine;Oxidized gamma-glutamylcysteine;Bis-gamma-L-glutamyl-L-cystine;Oxidized gamma-L-glutamyl-L-cysteine M+Na Unique NA 521.1019 61 4 521.3435_41.3 491609126.8 401966169.3 462752083.4 471785672.4 353993993.1 748492059 742131650.7 679288590.2 783195970.2 679766944.4 703523940.9 575732127.5 415790505 681334179.3 439753793.4 556467700.1 405100053.6 412761051 1247374264 513212105.6 430933362.3 1141587748 750004598.6 524449257.4 611396655.5 501683157.7 513037997.9 1048521279 1140697750 638926514 370041033.4 789418322.7 613098515.4 398992119 944995063.4 643545538 527547124 561635534.1 719980855.1 587144327 840849585.8 728544857.4 489823551.3 557305336.1 710419224.8 785830848.3 565671894.8 733011327.8 485498903.4 495132888.3 452434512.1 448607923.5 473877761.9 482667502.2 797970332.6 722172693.2 716951643.4 805872291.7 421280714.6 514179644.4 801519349.6 637327664.2 735447401.8 816193421.8 910845834.2 457640501.7 771051004.2 393586296.2 408752580.3 386240078 643478439.4 515586976.9 577451472 717304429.5 505288456.8 492533279.3 467085076.8 613186803.4 600267184.2 509012402.4 1280762875 536995371.7 660150367.1 407922122.6 1003700376 738459421.9 995818835.5 628005163.8 568088236.5 402845593 827306850 1262279267 653943772 758105539.4 426519787.6 686779613.5 454772309.7 462407858.9 488323683.3 434590586.3 381922534.7 438520531.2 460912844.7 474239517 617100203.9 601231493 399777788.2 436848384.4 723590243.5 619096200.7 557091164.6 1191123545 550089641.6 872313819.1 733967054.5 816627563.6 558064723.8 557561774.4 483914470.8 674375144.9 597132660.4 577861938.8 892796808.2 504913366.1 555571174.2 523004903.1 1130988813 765193782.8 678296106 608866075.6 563970144.6 680775979.4 620229153.6 1339791001 562570890.2 659044259.3 398474100.2 524567708.4 677631398.9 773466231.4 585583609.3 904338248.6 581318122.8 620494265.4 642843446 519007796.4 468272116.3 465384675.8 374203783 516975697.7 556811801.6 505800737.5 542130240.3 455265126.2 514903017.7 644275918.5 761119227 446650708.9 374762673.8 536332235.4 577631053.3 806619605.2 493307581.8 426653864 669998082.8 878099046.9 516797877.4 456902875.5 1161386289 812428255.8 475578849.7 1028940239 506105181.5 492230086.5 488070837.8 948608442.4 414983862.1 481039434.8 463584608.4 678768745.4 1045228466 608414509.1 477956606.5 977682361.9 409063443.5 683972624.6 886070465.8 1010733463 421027206.2 608406576.8 761294168 585413123.5 679559522.3 441163157.4 825531032.7 714489200.8 560224980.7 372807060.4 466719705.9 393320148.9 497473032.7 492291418.1 767703966.6 705630769.3 747925866.8 762103752.4 479813823.6 363912033.2 755703135.5 373068537.9 745899453.6 1124415064 977804874 636440721.7 301393674.6 619464143.5 696216249.4 578850151.6 555256448 736079921.1 940569646.4 449994261.3 497960827.4 479445950.4 508520993.7 788462040.2 781931475.5 326629252.2 272783813.8 692989750.7 616407897.7 681196678.4 675984026.2 308303043.9 944691981.9 649457348.7 892088286 809496120.5 471697282.3 388066071.9 690341248.7 798387576 913055227.9 469693714.6 474180347.2 442241902.1 622668557.8 521.3435_41.3 C04100;C08804 1-Linoleoylglycerophosphocholine;1-Linoleoyl-sn-glycero-3-phosphocholine;Cucurbitacin P M+H;M+H Multiple NA;NA 521.3435 41.3 2;2 521.419_25.9 9629172.5 7193856.8 10648299.9 0 14171829.2 47715771.2 26485316.4 28358184.5 39697286.6 61752088.2 19636688.8 31265047 12311352.3 15146722 30968310.2 18347879.7 14370933.8 22533333.8 34787839.2 19937082.2 39173066.8 54461630.9 27999879.7 0 21341234.2 0 11230041 33326533.2 54046911.4 18462384.5 17154503.2 27133209.6 35149662.1 25594487.7 19469465.8 17754483.4 21034974.9 0 23447315.1 19409653.7 19687490.5 33637616.9 50952055.6 10662922.3 40207794 47061920.9 20691264 18399408.8 11414435.6 0 10298276.1 8280666 9921035.9 0 0 23183414.7 28344580.8 21394029.2 23014617.7 33488056.6 19063735.1 26731342.3 28958142.3 21058380.5 15230914.6 41586841 40172133.8 25639471.5 42416785.2 19195021.9 30648849.2 21270810.9 27249548.8 13982445.3 12458731.6 11359019.5 6177844.1 28041571.1 57793216.5 47078176.2 28700843.9 31268686.9 0 21019083.3 0 28626536.8 30144949 13522643.6 28042550.4 10705977.5 17679674.4 22773413.3 0 0 27920112.8 47500341.4 65859922.2 8656512.9 0 7560299.6 5833416.2 0 8070720.3 21281861.2 62335092.8 35293200.8 0 21202530.7 41651510.1 37875885.7 12793539.8 31371780.8 19535391.3 14053271.6 38224869.8 11250480.7 34557616.3 18337435.6 34594411.1 48439499.1 12310890.4 24291137.3 26474949.2 0 44397359.2 31440146.6 0 0 22694879.8 22467115.7 0 49778115.7 19507733.1 32690932.7 18123946.2 26454937.5 8739653.8 0 33113266.2 0 0 19415974.3 0 0 39039846.9 33915919.1 10484427.1 12103505.8 12476494.5 0 14715794.7 0 57413277.3 0 16520138 0 19957406.8 22644037 25109059.5 23181144.3 0 0 18344539.4 31339356.4 12301625.2 33913244.8 38768228.4 0 41859186 0 16955293.3 0 28610644.5 20257167 13692582.2 18588465.3 33563243.3 22519247 20343400.8 24606633.3 48563202 18114413.1 19200940.5 24126910.6 0 10655888.2 24223684.6 20798748.2 9237897.3 0 19388563.8 11559290.9 75922523.9 19545921.5 37811108.5 20865177.8 15011472.4 0 13440989.7 8249968.1 7791637.7 10299258 34651221.8 57184814.4 32243316.4 30721082.3 33756704 0 29825684.3 25147210.9 20104296.5 29272442.3 32980357.5 22736622.2 29398644.3 16923721.7 63782827.5 25767905.8 17631000.6 39468293.3 46757285.3 31596297.4 0 0 52767988 0 13118989 0 17438475.2 38249301 32340956.3 33537678.5 19639458.8 17569929.3 0 13818037.4 14334766.9 25648089.9 22433464.4 20657459.5 14252844.9 37471393 15597599.5 7561746.3 10926244 8612117.2 15099103.5 521.419_25.9 - - - - - 521.419 25.9 4 521.8292_55 0 0 0 0 463232.1 3403964 0 444438.6 1328101.5 1402185.4 0 292434 0 1524863 2942845.9 527199.2 2649272.3 432285.7 0 2437447.3 1736939.1 0 143269.3 0 0 0 0 0 63537.3 638767 472845.5 471531.6 752707.7 0 143675.3 68803.2 800881.8 22807.2 3738345.5 4138992.9 0 1467025.2 119278.2 1173403.9 1452732.4 5615353 821696.1 236310.4 0 5329422.3 0 0 1123345.1 0 1808047.2 284951.1 363537.6 1964670.6 0 427139.2 0 2050835.7 0 8690923.2 489356 2135463.9 917962.8 1709692.3 315031.8 0 1915079.4 318151.6 0 339994.4 393729.8 0 336655.3 522381.9 0 0 300712.4 698226.8 0 0 336579.9 1139947.4 983839.1 353790.1 1477903.4 0 558334.6 0 454491.8 0 2146276.4 2093085.4 3183132.4 1416498.6 0 0 0 1804337.5 0 174602.2 441735.3 0 800141.1 187754.4 641490.8 609319.5 172992.9 126552.6 463393.5 6163713.6 277802.2 0 107486.7 4137748.4 210935.7 0 1782134.1 968104.1 2730328.2 582580.3 457204.5 1849664.9 1983931.2 1326878.7 327882.5 441511.5 215602.1 2998322 3762912.2 1907459.5 2095117.8 0 904407.6 0 168932.9 1851901 0 0 316724.8 1065577.8 224328.8 576030 194864.4 2648055.4 404037.7 0 0 0 155347.7 0 582216.6 1116454.6 20741.5 3623944.3 1163405.8 2890265.1 2570475.8 762828.8 0 562690.9 53556 38030.8 871696.7 0 0 2103642.2 834683 75761.4 0 0 0 0 191101.5 1019082.7 3109598.2 3028529.6 533523.9 2255338.4 29467.7 2169784.6 397976.9 401469.3 7323386.7 0 0 307034.1 202885 1281118.5 1632433.4 592150.9 2126250.8 0 2349845.6 0 0 25700.1 1823170.6 246162.8 114419.8 0 5071239.9 56993.7 2703924.1 0 1808646.9 4303858.4 1960933 1154866.1 26964.8 0 3890083.7 0 603202.6 3963903.7 0 100911.2 415691.2 1506260.4 1541543.5 2331431 2807759.6 706351.9 0 1786452.3 0 5253613.4 0 880381.8 0 0 0 51188.7 4706.9 1529469.2 2413851.7 418481.8 0 178806.6 0 509782.7 1449994.8 0 0 521.8292_55 - - - - - 521.8292 55 4 522.0119_202.2 0 0 0 0 752493.2 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 107503.7 0 0 839649.9 710939.8 0 1134143.1 491052.7 0 0 0 0 0 0 0 0 501379.5 475754.5 900440.5 541507.8 554878.1 258000.2 1047727.8 0 442561.1 686701.1 612308.8 516825.1 1333171.4 1064546.7 0 0 724390.1 735828.2 0 0 444208.7 1591198.4 672821.5 914566.5 545978.8 1755025.9 1307794.2 499008.1 540711.3 501690 438339.5 575554.1 602021.4 0 330107 0 0 423223.5 0 616231.8 0 0 0 0 0 0 0 0 672384.8 380142 0 396934.8 0 596135.9 543624.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 602022.3 0 207577.5 0 0 0 1012364.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 62976.6 0 352388.4 0 0 0 0 0 0 0 0 0 0 0 0 706641.4 0 0 0 0 0 0 0 0 1222758.8 0 760157.6 0 788951.4 605195.8 0 0 0 1504183.3 625636.2 0 0 807680.8 592361.4 0 0 0 0 0 0 0 0 854902.1 0 820299.8 903571.1 885593.7 0 0 0 735742.7 583500.4 686683.4 890847.4 852713.8 1262794.4 529302.2 345563.5 0 0 969660.3 0 0 0 822188.1 434951.2 0 0 0 0 452905.1 0 0 0 0 435249.5 0 0 0 0 0 0 0 0 0 0 0 522.0119_202.2 C08113;C11160 Cefotaxime sodium;Thiram;Tetramethylthioperoxydicarbonic diamide M+2Na-H;2M+ACN+H Multiple NA;NA 522.0119 202.2 4;4 522.021_60.2 0 1468873 1106093.4 1247299.8 0 420731.6 0 0 0 0 0 0 4211446.9 1959492.1 0 0 0 0 1874541.9 0 0 0 0 0 0 1743007.8 431614.7 0 1401952 0 2212903.1 0 0 0 0 0 2157214.6 0 0 0 0 0 0 0 0 0 2398245.7 0 712009.4 760102.5 0 0 784157.5 1469986.3 0 0 1425680.7 0 1519784.8 0 4314578.3 0 0 0 1477490.5 940991.3 0 0 0 816720.3 1083502.4 0 0 582263.8 686148.1 1593571.8 0 3167885.2 1557297.9 866284.4 0 0 0 2265497.1 0 0 0 0 0 0 0 3247566.2 1096133 0 3630840.5 0 0 1503747.5 849650.2 0 0 210419.3 0 0 0 0 0 0 1322301.8 0 0 1293789.3 0 0 0 0 0 0 0 0 0 1809511.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1849252.9 0 0 0 0 0 0 0 1955317 0 0 1489822 0 0 0 1600689.5 0 0 0 0 0 0 0 0 0 0 0 0 444914.8 3294985 1576572.7 0 0 0 0 0 646011.8 3018266.9 2857987 0 0 0 0 0 3188711.1 0 0 0 0 0 0 0 0 0 2659323.2 0 0 0 0 0 0 506811 0 0 0 0 0 0 0 0 0 2639100.7 0 1560815.9 0 0 0 0 0 0 2246413.2 0 0 840085.1 649563 1193677.7 962848.2 0 0 0 0 0 0 0 0 0 0 0 1731351.2 0 0 0 3446483.4 3715067.5 0 0 0 0 522.021_60.2 C06500 5-Guanylylmethylenebisphosphonate;5-Guanosyl-methylene-triphosphate M+H Unique NA 522.021 60.2 3 522.0309_60.2 970606.1 0 1926298.9 1604350.3 653720.4 415808.2 741942.5 873216.5 1618143 965990.1 1288808.4 1323598.3 1009161.3 681403.4 1587653.2 978531.3 1139307.7 623057.1 1074767.1 1086647.9 1300951.4 784529.2 1280016.9 897753.1 1509311.6 1636424.1 1295527.3 2581181.3 1274055.4 0 929005.1 1404605.9 1427304.7 1364228.6 0 1016353.8 1358575.1 1284845.2 1212530.8 1354102.3 0 933480.8 1603806.6 943898.3 987980.3 1992664.1 0 2826235.8 1604634.4 1082942.6 0 0 1845986.6 1066765.7 881324.4 0 1106857.6 1335059.9 0 0 0 0 802880.3 1041459.3 0 1098304.7 0 1175478 0 1151224.7 957228 1111960.2 1585132.4 407282.2 2736958.5 1537867.5 1052726.8 1866615 1953300.1 764097.3 952046.6 700905.8 1382301.7 992976.8 0 1255891.1 1429634.1 0 1349313.8 1494401.2 0 1049877.5 1557455.6 0 2409541.1 0 1309285 1181686.3 1310522.5 0 0 1419932 1360943.5 0 1063717.4 701529.4 903806.2 1195632.3 696920.8 1013297 1572302 1187250 1020907.5 911874.8 0 0 0 890760.7 1073077.7 1229063.8 0 1087562.5 1284693.7 1761311.1 1123824.4 904508.5 0 1031477.1 966780.8 1089323.6 1480781.9 1261836.7 2169592.9 1264179.7 1249461 990115.9 864423.4 0 1080385.5 1175008.5 1727515.5 794646.8 1463126.2 1150638 1366386.9 2839904.4 2666339 0 0 0 1184484.9 3565169.7 0 872744.1 0 0 1589233.7 960965.2 1238223.8 1030749.9 1419292 1054294.6 1083203 1107240.1 1246823.8 0 1383289.2 1107890.6 1204115.4 975484.6 938691.5 1233630.4 1332134.6 1268005 505733.6 1319038.4 0 1099771.7 1260418 1316004 1857038.5 1115140 1050552.4 1542435.8 1247414.3 1142738.1 945784.9 1560105.7 1051636.1 0 1168426.2 1291074.5 1063366.5 1251046.6 1074104.2 1175280.4 2187277.6 2418299.3 0 0 1119243.1 1905131.6 1368851.3 0 1415120.2 0 736423.2 0 744012.4 0 0 0 0 0 1414696.3 0 1411676.2 0 1127371.9 938676.7 0 1529619.8 1368737.5 3245097 0 0 1393695.6 996093.9 1345883.9 1247420 919743.4 1987983.3 1386010.9 988153.6 0 964754.2 1167911 864797.9 1243957.7 1003467.2 1332227.3 1362319.9 1497105.4 973900.9 1287323.2 0 694050.2 522.0309_60.2 C00513 CDP-glycerol M+2Na-H Unique InChIKey=HHPOUCCVONEPRK-JPIUZIQHNA-N 522.0309 60.2 4 522.2027_142.7 776137 0 685185 673567.5 908125.1 0 0 0 1160439 4780864.2 1483505 0 1187489.4 0 0 861896 0 1027119.6 574281.7 1761695.6 776212.2 0 0 1276778 0 628824.3 1107030.9 0 812891.7 1036886.6 668617.5 0 0 454631.1 0 1251768 0 0 0 0 0 0 0 2345914.4 426583 1220394 1870932.8 678766.8 686721.4 421615 0 0 0 0 0 770926.1 1532058.5 2533313.8 0 1321625.9 1332791 381429.5 2767925.3 0 0 1558151.1 0 0 1537422.4 1334209.4 0 0 0 0 0 0 0 0 280184.9 1305975 551157.1 794780 1846962.5 0 625836.5 0 1262118.4 0 454804.2 0 0 0 126128.6 0 0 63014.5 2680086 95272.3 0 0 0 457397.2 709975.5 180300.8 0 0 0 655964.1 598056.8 1505507.5 1223865.7 0 1276620.9 2139119.9 656187.1 0 0 2799727.8 583976.8 486594.1 0 1262997.6 0 295270.1 313922.1 916171.6 3036957.4 0 706620.8 419317.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 838180.4 754449.3 0 718425 0 0 0 0 0 0 0 0 0 1783407 0 0 825907.2 0 0 0 0 0 0 0 0 0 0 0 0 402251.3 250406.1 0 737689.4 0 0 0 0 987762.4 0 671383.5 2240277 0 1442759.6 0 0 1274069.7 0 0 0 3476596.1 1612894.1 0 0 0 0 0 0 0 0 447472.3 530955.2 0 871547.1 0 0 0 1239435.4 822598.3 837960.2 961741.2 0 0 0 408729.9 952115.9 0 0 909440 0 0 0 2265518.5 311510.9 2328881 0 1395374.2 0 2231782.3 0 0 0 0 2532229.2 667263.2 220396.4 0 0 0 2543698.4 315269.9 272781.5 0 852231.9 522.2027_142.7 C00492;C00713;C00883;C01835;C02160;C03367;C03661;C03848;C05404;C06219;C07031;C08239;C08243;C08251 Raffinose;Melitose;Melitriose;Gossypose;6G-alpha-D-galactosylsucrose;Panose;Galactomannan;Galactomannoglycan;Maltotriose;Amylotriose;Isomaltotriose;6-alpha-Maltosylglucose;1F-beta-D-Fructosylsucrose;beta-D-Fructofuranosyl-(2-1)-beta-D-fructofuranosyl alpha-D-glucopyranoside;6F-alpha-D-Galactosylsucrose;Planteose;D-Gal alpha 1-6D-Gal alpha 1-6D-Glucose;D-Gal-alpha1-6D-Gal-alpha1-6D-Glucose;Manninotriose;Cellotriose;N-Acetyl-O-demethylpuromycin;Gentianose;beta-D-Fructofuranosyl O-beta-D-glucopyranosyl-(1-6)-alpha-D-glucopyranoside;Melezitose;Umbelliferose;beta-D-Fructofuranosyl 2-O-alpha-D-galactopyranosyl-beta-D-glucopyranoside M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+Na;M+NH4;M+NH4;M+NH4 Multiple InChIKey=MUPFEKGTMRGPLJ-BQCSWRFHSA-N;InChIKey=OWEGMIWEEQEYGQ-UHFFFAOYNA-N;NA;InChIKey=FYGDTMLNYKFZSV-DZOUCCHMSA-N;NA;NA;InChIKey=VAWYEUIPHLMNNF-OESPXIITSA-N;NA;InChIKey=FBJQEBRMDXPWNX-CUMHXEBLNA-N;NA;NA;InChIKey=MUPFEKGTMRGPLJ-UHFFFAOYNA-N;InChIKey=QWIZNVHXZXRPDR-WSCXOGSTSA-N;InChIKey=LNRUEZIDUKQGRH-UHFFFAOYNA-N 522.2027 142.7 4;4;4;4;4;4;4;4;4;4;4;4;4;4 522.3463_41 48824701.7 39080664.7 25989736.1 35287965 26593123.1 86541161.8 53615316.5 47581475.4 69621742.1 35749298.2 82297538.7 54645264.5 57853211.7 56364056 33569673.5 44014507 32503650.4 52731754.3 113533407.4 50697625.8 40313281.6 106775298.6 71805959.9 35261270.3 43957391.4 39071644.5 29782477.2 87450719.8 95041584.7 56958073.7 36848297.6 51118232.3 57191240.9 29510458.5 48928155 61149166.5 56566301.5 65435649.6 58481223.9 46027168.6 64889157.2 59264839.3 57201837.5 71599474.4 53970253.3 71369561.9 50019228.9 67635108.5 23284399.8 34746402.3 51290818.2 44197832.5 35840636 40837413.9 61502864.1 55233579.7 60401811.9 61850215.4 41218310 40584415.5 66208162.8 58774444.6 66691173.8 72704108.7 93588976.7 39529498.2 79836791.3 32940417.4 56286216.3 47654944.4 53709187 49693369.2 47194824.8 64582886 40445531.6 22586050.3 28809421.4 62691870.2 49543823.7 38211015.6 109367405.5 61654389.1 73517098 41923185.4 91373787.3 58161130.7 93843092.3 53139806.3 39408837.2 39107486.6 89965233.5 106814350.1 54226098 64953249.9 46582679.4 48643191.7 34715627.4 45914467.6 23202087.3 38297619.1 25551886.6 28243361.4 29173407.8 44945051.3 37092828.2 73620936.5 41378734.7 24807108.1 46782567.3 49359992.1 69253716.4 116367351.5 70051441.5 83724254.2 94666377.7 74314735.8 73444559.3 56477468.4 36857321 55279657.9 52879753.6 60600602.3 63858791 38496188.5 52163828.1 51126735.8 86955198.6 81776141.6 51784057.2 60189254.5 61206869.6 65723263.2 58148595.9 92338026.6 43087008 68246245.9 34129734.5 33673435.6 61044016.8 51462277.3 46033205.8 57167216.2 41029183.3 65591298.7 45089280.5 42971970.3 28627087.1 35939032.6 46867880.7 42504385.9 38404776.9 28966556.2 54021132.4 23020206.8 57294402.9 74801188.5 57384703.4 34067063.3 32895970.4 51094945.9 46432272.6 90567269.3 54428519.9 30620526.7 54116583.5 70650807.7 48076973 51570329.7 109995126.1 59273795 41583151.4 100143557.2 37995055 32998582.4 23707145.6 70278891.8 35524527 35492608.5 51415369.5 56672591 87789965.7 38812378.5 52291338.9 77555223.3 49741303.9 82361465.3 76530758.3 75466533.4 45316624.6 54143923.1 64326831.6 67314867.3 52773673.9 41739682.7 66873333 63171694.7 44055305.4 24892492.1 47233116.3 39352477.8 34504364.5 25088860.6 53149516.8 81018730.5 60617278.2 31626852.6 54121695.5 34976664.7 83986508.1 37552357.5 70825648.4 94020928.5 95250330.1 59789832.1 26154440.2 57572109 72765156.7 49119876.3 38014524.2 71114232.8 91788059.1 45691282.1 46141136.3 28807238.2 47638945 63814085.7 84082498 42077482 27863949.4 58590575.3 54698506.6 55187895 52450092.3 42360925.8 22124794.7 54995012 89237148.9 63952242.7 40620588.6 44534340.9 42586501.6 80757079.1 73498905.8 35312044.9 41419374.5 39044649.5 53180540.5 522.3463_41 C04100;C08804 1-Linoleoylglycerophosphocholine;1-Linoleoyl-sn-glycero-3-phosphocholine;Cucurbitacin P M_[+2];M_[+2] Multiple NA;NA 522.3463 41 2;2 522.3555_41.2 1138389210 1167884190 1259926112 1318809979 781636644.7 1139086732 1014404968 1186790170 1208551985 1272543316 845890304.2 923033382.4 688904830.4 1263439115 885913518.2 911621982 635510177.6 873918531.5 1614540583 858983052.6 734101592.7 1563252203 1120642925 867193755.9 994974877.4 1361499950 1364114083 1382480215 1499343791 1054821056 638921993.9 1407731047 819738497.3 652789937.5 1671745315 764666454.5 912594587.3 857790521 1162668103 1098761487 1268613607 1221678881 990335166.5 916660450.6 1288941009 1124472138 948839705.5 1189385458 1297313247 1285601532 1319092979 1261375852 1259892718 1302167361 1136108109 1123776982 1130727627 1173221070 710192485.4 867939453.2 1246557175 939676093.5 1120696052 1123333843 1289651183 813026263.4 1311170065 711612426.2 643412776.6 636321520.9 957223369.9 979082205 863677660.1 1399596487 1317757407 1352258599 887676130 895787796.7 1163592527 805917274.9 1729945823 781845311.7 1088312262 677288801.9 1317177695 1222036405 1301089463 1067300068 978672171.6 668230056.4 1222051828 1699417530 971728409.3 1496119942 705899484.6 1282056482 857814328.3 1221389780 1310139294 1221176151 1350677693 1378979101 1405523113 753038066.5 1247066283 1093361966 608025998.7 1099242984 1152980172 1067293693 796340805.8 1506298787 783239540.2 1027990259 940235977.7 1219222007 893758436.2 738355771.8 1221386332 914779861 1341978639 815137893.3 1275899904 1504423357 896548987 1231961765 1279037624 1060754942 870042467.3 998103945.7 988266022 1141867361 871262990.8 1749145623 955094223.2 1101174848 627412972.1 826940995.2 913659132.6 1189960121 847642775.2 1326861998 1306954367 819016561.7 902100246.5 1264697494 1431180139 1427028741 1288382263 1490686589 1504632413 1364667413 889535105.4 900380690.9 595753872.7 848612632 1274557414 819297174.3 735584939.1 1192362497 1261328843 977469192.8 1004424588 701289015.1 1161099207 1533463949 654016418.1 688348031.1 1428362874 1319611951 748354371.7 1179608899 1075373763 1373388990 1383640256 1359753020 956476077.2 1151917752 1007233649 1143184838 1332899415 1141066347 683136693.8 1386918004 878489072.6 770959714.7 1294233540 1301755837 944164905.4 896827426.6 910482427.9 715761123.5 1052068994 990518999.2 1247336753 1184786209 1499721378 1032173140 1367785859 1317202002 1432459859 1433664137 1337946414 987581606.4 897413982.2 1334476540 850998196 771116451.2 804279208.3 683744831.9 1140218929 1289281627 1237380127 1075777756 760701881.1 837398551.1 742727517.6 897778992.2 987755088.1 855892819 1270665874 843762214.3 1419416182 1382775674 754840028.5 1231058736 1234043038 728583848.2 586132838.8 1382718317 952641271.1 1381765578 1097575759 619058295.1 1065925833 934234290.5 939184250.2 1313963467 916619350.8 825713446.9 1175667880 1337553310 1197550356 1345573222 1365074194 1358045412 1515761045 522.3555_41.2 C09054;C09082;C10562;C17677;C20408 Borrerine;Borreverine;Eudesobovatol A;Eudesobovatol B;Festuclavine;68-beta-Dimethylergoline 2M+ACN+H;M+ACN+H;M+NH4;M+NH4;2M+ACN+H Multiple NA;NA;NA;NA;NA 522.3555 41.2 4;4;4;4;4 522.5994_57.2 0 13245058.8 9424247.6 9474867 1595523.5 2077210.3 1777522 1620767 2573070.9 2289622.4 1506650.8 1846848.8 1388053.2 1829580.7 1825192.3 1561769.6 2140718.4 1832236.3 1838385.1 2181371.1 2016698 1775720.1 2105762.5 1627915.8 2515924.6 9276151.9 9736447.6 5487888.1 2098472.8 2009752.1 1788513.3 2229253 3195739.2 1847869 2354415.5 1853757.3 2026031.8 2166502.7 2197300.4 1746558.2 1064686.7 1975170.1 2086893.6 1730162.9 1272253 1289157.6 1490423.2 2033998.7 9205806.4 8524782.4 10792657.3 14220577.6 8406699.1 9282930 1652541.3 1475385.1 1672062.6 2174778.4 1070392.2 1348071.3 1879722.3 1227247.6 2018150.7 2622510.9 1415654.4 2489821.2 2550840.9 1619873.5 1511624.2 2129742.4 1635450.3 3145360.5 1751652.1 1146584.7 8104867.2 8657941.9 1235203.2 2076040.8 1720759.2 1952470.4 1425797.9 1283704.1 2178166 1993143.9 1374848.3 1943623.6 1665994 950524.8 2160619.8 3441967.3 1606146.5 1726250.1 5702537.6 1348015.2 2275816.3 1741732.2 2487928.8 8082044.6 8327531.4 11233085.2 12852466.5 8832150.5 9226717.1 1994744.4 1782784 1571666.9 1694019.6 2370073.5 1877692 1704207.7 1530810 1284756.1 1536783.2 2137255 1632147.5 1992804.4 1639557.4 1431686.8 2150841.7 2174359.7 1926240.5 1549882.2 1887403.1 9157987.6 2044405.2 2178732.6 11410023.9 1905343.3 1843268.6 1549651.3 2192281.5 2713072.7 2247261.8 2030550.2 2556385.8 2114045.5 1410573 1553158.5 1573966.1 1533847.9 1546470.9 1605347.9 1963951.2 1859572.4 1979664.6 1390785.8 8411621 8152952.1 10000889.7 14428772.3 11577021.2 8425447.8 2583635.9 2044183.1 1432482 1349096.5 2423193.6 1591280 3578184.1 1762923.4 1963323.7 2202867.2 2612438.4 2101496.7 1739633.3 3140909 2522586.8 1928673.6 2371023.8 2795370.3 1355848.3 1607196.3 1902811.7 8779755.4 8126508.5 1463165.3 1711727.4 1387850 1745996.5 1838635.7 2386398.9 1606485.6 1917551.1 1849900.3 1774686.4 2062713.4 1525123.2 2490178.9 1257552.4 2261960 2048933 1330336.8 1959816.6 2275948.4 1746565.8 1780099.3 9438013.5 5101369.2 10473092 12075299.7 8517112.5 8757966.2 1363184.3 1050016.4 1848632.5 1004214.4 1559782.3 1276885.8 1725193.2 1780364.9 2371527.5 1323336.9 3842770.2 1710396.4 1853657.9 1049073.9 1442847.6 425963.9 2132954.7 2077290 1998385.3 1843921.2 8682228.7 7997493.2 1570349.4 2057025.8 1951519.8 1829123.2 1501497 1671278.2 1407063.1 5251345.1 1710970.8 2167110.1 0 1980208.1 1919000.5 1744670.3 2385629.4 2365737.2 1940344.1 2479888 2086814.4 8292610.6 8451358 11222246.8 1577953.7 522.5994_57.2 C01816 Heptadecane 2M+ACN+H Unique InChIKey=NDJKXXJCMXVBJW-UHFFFAOYSA-N 522.5994 57.2 4 522.6898_54.6 0 13544357.5 8689851.5 9881776.3 2253538.6 0 3605317.8 0 0 0 0 0 0 0 6431412 2344637.9 0 0 0 2634207.9 0 0 0 0 0 8343300 9723190.8 6541280.6 2299274.5 0 0 0 0 0 0 0 0 2049026.5 0 0 0 0 0 0 0 0 0 2182822.1 10386035.3 9393158.6 13638533.8 12962252.5 8360648.4 3852559.4 0 0 0 0 0 0 0 0 1849161.9 0 0 0 0 0 0 0 0 4158421.1 0 0 8785992.8 0 0 0 0 0 0 0 0 0 0 2951092.8 4196135.4 0 0 4071226.6 0 0 7134236.8 0 0 0 2010664.2 9526505 9992172.8 0 0 11055992.8 10944243.4 0 0 0 7687848.2 0 0 0 0 0 6807471.7 0 4163619.4 0 0 0 0 1747896.9 0 0 0 6389989.9 0 0 2586418.2 0 0 0 0 0 0 0 3748992.1 0 0 0 0 0 0 0 0 0 0 0 6740518.9 9595381.2 14053659.3 9680951.7 7849521.2 8880780.9 5738604.9 4826656.8 0 0 0 0 10236407.2 3960040.4 0 0 0 0 0 0 0 0 0 0 0 0 0 11145838.4 0 0 2503345.8 0 0 4341607.6 0 0 0 0 2025519.6 4705516.9 0 3609489.2 0 0 0 0 843763.9 0 501575.7 0 10811514.7 9390632.7 0 9107039.7 7136804.6 12442749 0 0 0 0 2805298.8 0 742247 0 0 0 7027925.2 0 0 0 0 0 0 0 0 0 7101047 10370715.3 0 1556903.9 0 0 0 0 0 4388138.9 0 0 0 0 0 0 0 2030403.8 0 0 0 11088734.4 7411550 0 0 522.6898_54.6 - - - - - 522.6898 54.6 4 522.7355_55.5 2673708.7 0 0 0 3097887.8 2875032.4 1389685.9 2319275.8 2368716 3416836.2 0 4714192 2931935.3 3138266.9 1792161.5 2116554.6 3091618.3 3246490.5 3517945.2 2158884.7 3095746.5 3980611.9 0 1390404.6 4334770.5 0 0 0 1843469.5 2008991.4 3638391 1917812 1668981.4 3168769.1 1668059.4 3497624.2 1741522.2 3508770.3 1580894.9 2373799.3 1140140 2585790 2359113.7 2835787.8 3306478.1 2029677.8 3606814.6 2380252 0 0 1237991.2 0 0 0 2630510.5 2325096.6 2618796.1 3843357.6 2110966 1928370.1 1880197.9 625085.6 2380698.3 3740065.5 1609956.7 2110504.7 2085903.2 2130783.8 1613310.2 1063985.8 2194156.3 0 2396465.2 2301743.7 0 0 4288529.7 1550252.1 1630974.3 2295679.4 2466229.9 0 3655298.4 2627498.1 3152586.8 1880578.9 2988151.6 2413948.4 3516975.2 0 1750215.2 3798315.5 0 3044001.2 4329492.4 3456803.7 3768446.8 0 0 0 0 0 0 2397118.6 3866991.6 2783536.9 1202161.8 2863379.9 2848164.9 3154580.9 2193486 3460425.7 0 1201231.9 2989808.4 1901582.9 3130173.2 1798871.5 2039567.9 1817040 4654194.5 1510644.2 2255235.1 0 1731890.9 2164590 0 2958223.3 3183046.5 2674237.5 3030311.5 2958630.5 3794270.6 2604810.4 2176413 1463470.8 1933547.7 0 3544633 2996954.4 4612940.2 3127852.6 2881486.6 2677566.5 1549243.2 1980255.5 0 0 0 0 0 5390115.7 3074888.6 2254559 0 3232950.8 1769999.5 2243509.7 3475219 0 2788615 3583141.4 4657667.2 2314354.9 1123015.3 2586730.5 2947542.7 2123323.4 0 2861905.8 4718174.6 3009187.1 1637545.1 0 0 2393538.8 1897417.4 1994296.9 3399849 2266174.3 2805736.4 1743418.8 2858067.7 1647303.9 3148711.4 2222704.1 2661767.6 2097394.5 1657463.3 3008876.4 3201756.5 2077857.4 2907317.8 3623488.2 1817210.6 2009933.1 0 0 0 1009878.2 0 0 3292285.1 2120112.8 0 3117394.5 2237251.3 2370565.4 3462745.1 2154497.7 1775143.5 2611185.8 0 2384159.8 1671842.8 3203212.1 2585633.8 1600613.9 2967207.3 2234070.5 2149706.1 2032469.2 0 0 2370155.8 2260995.8 3512564.5 3121544.4 2839432.8 3139020 3962887 1422231.4 3493804.4 3734152 0 3438354.1 3257334.5 1859922.2 2468956.1 2082920.8 1989186.2 2750519.8 3559238.5 0 6206621.7 1495792.2 2240739.1 522.7355_55.5 - - - - - 522.7355 55.5 4 522.9638_68.6 0 0 0 0 637998.4 422465.2 978309.2 0 0 967650.2 0 1145885.1 447423.2 676717.3 896719.9 837347.6 867307.5 1038173.2 889113.5 0 474010.8 808634.3 733122.7 0 918707.8 0 3278832.7 1163915.1 0 3166497.9 693042.2 0 677762.7 835240.4 963514.4 1279301.4 0 1007210.4 420465.4 1046504.6 748610.9 587771.5 944730.3 1511721.6 847955.5 1085697.7 0 933932.5 0 0 0 720159 490350.5 497554 932319.4 569763.6 0 0 2985335.7 0 1092794 0 0 860360.1 0 1558837.9 0 988206.4 0 0 0 0 0 0 1777642.7 1036724.4 949075.6 736634.1 0 0 0 2783880.9 0 667172.6 829895.7 0 913639.7 0 0 680228.8 0 0 0 724595.4 0 1464091.7 0 0 0 1236414.6 412290.7 0 0 1190360.6 0 1267147 737452.7 0 0 951028.6 0 718795.9 1057111.1 950027.8 805999.9 742707 0 0 989797 479487.7 760321.6 0 0 0 1220774.2 0 955490.5 998134.5 0 0 1014819.4 0 0 0 543996.8 0 889537.7 0 846822.2 1472505.3 949679.4 913522.2 1040920.7 917367.6 0 1340439.6 3631975.3 0 416398 0 0 0 684136.3 1159842 0 762446.9 1856373.8 721168.4 245958.9 753308.3 900930.1 837776 702698.8 1523191.3 317162.4 1118004.6 808176.1 0 1133584.6 1082733.8 1247894.6 1086737.6 2089233.5 0 0 860690.4 0 0 0 0 2848842.8 0 403870.8 0 0 1049096.8 0 1085668.5 728234.2 0 0 0 0 0 0 609359.8 0 0 0 0 0 0 0 1564854.4 0 1219131.1 0 0 662700.8 0 0 0 1110050.8 1423062.3 1066830.7 0 1410600.8 209202.4 995099.8 1163479.2 0 0 0 0 1385599.1 1047791 1279671.8 1078807 1252862.6 1294603.6 785925.7 0 2426260.1 1094056.5 0 728052.9 1024002.3 844301.6 0 0 574506.8 621356.7 911402.5 0 0 0 0 522.9638_68.6 - - - - - 522.9638 68.6 4 523.023_60.1 16794169.7 6763918.2 34388555.4 26207655.2 8187493.2 16105637.5 14720776.2 10975135.7 16337334.5 17429341.5 12227286.3 26847918.8 9168946.7 11319708.1 12084882.8 10675616.2 15787250.1 8478517.8 13437217.8 8263090.3 20841014.4 21421369.3 9300269.1 11967894.7 17299445.1 32813331 15222436.8 23771594.3 15707953.6 8132964.2 27165034.2 9629591.3 22678414.6 21231487.9 13276803.5 15198773.7 12012966.8 36614506.3 15152145.7 10437643.3 12137362.1 13321763.6 8405668.7 14534382 14161355.7 8458629.4 20659378.5 13612467.8 21557703.2 21239076.6 0 6747762.8 35554564.1 3025736.6 9272181.9 20437774.3 11134232 16085117.7 20743098.6 14939989.4 8703114.5 36923653.7 16512896 10966219 9784655.8 9569987.7 17495029.5 26047263.8 11604720.1 13307860.5 10476123.4 15174590.2 15134952.8 16341978.8 20333445.5 8272897.7 18361803.2 22278160.7 13726103.3 18245560.1 22731808.2 20156886.2 31758545.1 20828837 10573574.9 15819375.2 7622025.4 17863835 9590764.1 22870795.1 14151890.5 13048125.7 12940929 6836108 11854988.5 23259488.8 21781927.6 22982448.5 23311389.7 5918118.3 0 29878090.2 15154633.2 18537203.5 18525761.2 12526855.7 9112752.5 19972275.8 9394002.7 14655772.3 8461133.8 31786318.4 7390728.5 16763819.7 22283624.3 18836023.3 12870101 20665120.2 24294574.4 0 12667627.6 7790277.1 11268423.6 24744840 17645998 16357709.1 32343465.4 13311609 15778041.5 9958892.4 9004423.4 16382504 14643370.1 23305735.2 8227448.3 13597401 17110018.3 10970924.6 13448209.3 24255291.2 7707338.2 6460312.4 11049051.5 4622385.3 22667094.1 24240132.4 25500565 34357326 12643037.7 9544146.7 22181456.6 7686745.7 12545469 4406417.9 8264425.1 7090881.7 6177756.3 8084939.4 16794217.6 11532418.8 12723347.1 11264412 8970971.2 17246635.4 10905358.5 30406723.4 22243257.5 25509625.3 17160916.3 18078954.2 24673271.7 7371987.8 11114399.7 17298490.6 12440852.1 13163815.8 16144048.9 11523385.6 22146748.7 20284631.9 18606607.6 27591605.2 0 27093203.3 37077865.8 25576726.8 18050751 17421209.8 15716927.9 14064708.7 12513357.7 23751547.9 22520961.7 16123564.6 15317254.2 9167727.1 18176076.3 29091507.1 6488937.2 2441926.8 34544281.7 17755006.8 9564687 6301540.1 17144310 16551657.8 22501134.2 21305662.2 11736470 21736651.4 34485019.4 18412862 15240700.1 15947249.2 9758436 4463755.9 11668187.6 11192709.6 10214405.5 20788268.3 14304065.5 26014503.6 19485622.6 22165597.9 20618517.9 6970869.5 24311468.4 27948280.3 16998876.5 2962020.3 13362782.4 18826452.4 15619261.3 12541369 14956083.5 11304777.4 19734063 17402304 24353522.9 24240581.8 14912358.8 0 16701416.7 15592273.7 15635950.3 8709628.9 12648403.7 523.023_60.1 C10226;C13072;C18660 Fucofuroeckol B;Sodium picosulfate;Heptenophos M+2Na-H;M+ACN+H;2M+Na Multiple NA;NA;InChIKey=GBAWQJNHVWMTLU-UHFFFAOYNA-N 523.023 60.1 4;4;4 523.0543_48 4553961.1 5701923 6802177.1 7058880.9 14828356.6 8319446 17302995.4 18020884.1 10653980.6 3521916.8 13334665.4 8798047 19759152.3 9227528.5 14276350.9 15961096.5 5874365.9 22965167 11012437.9 14709856.9 3478758.2 2450934.3 8971842.2 13593853.6 13022514.4 5960233 5440704.3 9939900.2 3491634.2 8391634.6 16900683.9 14804574.4 4226529.5 3176340.7 19992884.6 0 19671700.8 0 17144815 18331888.8 4763759.9 13593126.2 23934976.7 6886648.1 2091529.9 0 12221212.4 4658520.4 2475966.9 3247139.4 7442516.9 4137196.7 0 0 16548647.9 6443608.4 14986891 22603156.9 14995969.6 9002552.4 14538882.3 0 6847488.6 4376038.2 14383001.7 17608678 19077818.4 6367340.4 6742209.6 6898181.7 18160023.6 3944038.8 6044971.2 13947890.1 16250184.8 0 3151440.2 5105008.5 7760088 8654280.1 3787500.6 14552927.1 0 0 6752568.7 17231534.8 16368836.2 0 18517555.6 4576822.9 9471339.7 4443407.3 18593608.6 9630011.5 7771918.4 27562743.9 2818725.5 4504745.1 5071905.8 5748186.2 0 0 3910044.4 0 4278109.2 5748050.8 22166886.6 15840369.6 17502310 8067993.5 7238223.9 0 0 6593358.5 8261352.1 0 12950312.6 3660857.3 0 21749332 18526185.6 9641941.4 12155919.7 5053178.3 20702042.6 0 15245025.2 8976104.7 4510656.1 5626571 5577544.4 0 19664264.1 5259170.8 14246737.1 0 4376152.3 0 12247858.8 0 15444465.7 12689834.9 6175515.8 20130720.7 0 0 4741692.9 0 5008216.6 5417269.5 0 6011620.8 3739506.7 12120058.8 20170622.9 19542423.4 18951118 10232737.2 8726160.5 10775897 8523490.4 9094441.6 14406048.7 4340483.1 15075251.6 0 0 0 0 22582613.2 0 18212754.5 12581986.6 24997549.1 3982009.1 11906568.8 6506526.5 0 3085928.8 8319207.3 4889600 4198231.1 0 4984633.3 0 0 15877781.1 8257146.6 3428082 19467763.7 7803134 4370657.7 1530963.3 9830830.7 16953038.4 11156931.9 9881039.7 0 13905267.9 7341531.4 0 6761059.9 10545188.1 6574409.1 7640728.6 9420043.5 0 22900701.9 7689635.7 5134160.7 0 5151786.3 15053341.4 9002193.9 9232356.9 13547903.6 14976755.8 0 5748538 8398734.6 8965401.7 6546253.7 6388286 6744164.1 6881317.7 27916418.7 24974207 0 4694666.2 18349585.3 0 9175772 3126522 5944947.1 0 13855716.1 4836864.2 0 5161957 0 7554929 24175424.9 6674715.8 7068227.9 6648777.8 7140387.3 0 523.0543_48 C13740;C13741;C15123;C15410 alphabeta-Methylene ATP;betagamma-Methylene ATP;AMP-PCP;11-Dichloro-22-diphenylethane;1-(o-Chlorophenyl)-1-(p-chlorophenyl)ethane;1-Chloro-2-1-(4-chlorophenyl)ethylbenzene M+NH4;M+NH4;2M+Na;2M+Na Multiple NA;NA;NA;NA 523.0543 48 4;4;4;4 523.2399_78.4 0 0 0 0 2975089.9 0 1308550.6 0 1036464.1 0 0 1714593.8 0 3005713 4497654.6 1202107.2 0 732688.2 904823.7 2066964.5 1474535.8 1430233.4 0 0 1439923.3 0 0 1070037 1703917.4 0 908947.2 1414430.2 2256131.9 462153.5 2051912.4 0 0 1322344.9 1354112.3 233813.7 0 5301519.6 1878702.5 2498401.6 1325952.4 2855278.4 3463146.5 3083970.7 0 0 0 0 0 0 1477892 0 0 2255297.6 812229.2 2692170.8 1608522 0 0 2107811.6 2414693.6 5193602.8 2265704.5 2375777.2 607532.9 3251711.7 1260869.5 990961.5 2655464.4 4172108.7 0 901302.7 1389818.4 4236173.6 2893346.2 3217340.5 572936.6 3821928.5 4593859.6 0 2060145.3 2554203.8 908083.7 1294832.1 1053612.7 1259608.4 1532737.5 0 1259220.3 1098306.9 0 1336298.5 1288601.8 0 0 0 0 0 0 1587633.4 1475787.5 1595376 0 2285699.6 1755817.3 6215724.1 2017339.5 0 1136128 2091645 2418515.9 1586631.5 0 0 1647755.1 1394900.4 2152150.5 1656723.5 2528946.7 0 1418150 1485309.4 0 859632.3 0 0 1007042 942810.5 829780.5 1337520.1 0 1095199 1770462.8 0 1158703.2 0 4028400.1 1030814.6 694351.7 1618289.2 1823703.8 2997256.7 1247105.7 0 0 0 0 0 0 0 2721541 0 1294981.6 0 0 950488.4 0 2890843.3 0 0 833051.9 1967544 549083.5 0 0 2157657.3 886569.2 1824876.7 0 0 0 0 0 4089187.5 2470335.5 4420282.3 0 1423493.8 0 0 1745660.3 1348718.3 619226.6 957862.8 3578265.5 1130663.8 699780.3 0 2159936.6 0 1334662.7 1222062.8 0 0 0 0 0 0 1120146.3 0 3857019.3 1769713.7 4099256.9 4314372.4 0 970771.9 1530221.1 878039.9 2988596.3 4462570.2 0 3124662.7 1864355.2 1828677.4 0 2426812 1517666.8 2635743.1 0 0 903845.8 1345573.2 2319501.2 708450.7 448969.2 1625347.5 1400627.7 2209249.3 0 0 0 1524986.6 1232229.6 0 0 1353008 427802.2 1406576.3 963432.8 0 0 2981353.6 0 523.2399_78.4 C06834;C07567;C15758 Atorvastatin;Sertindole;Lankacidin C M+H-2H2O;M+2ACN+H;M+ACN+Na Multiple InChIKey=XUKUURHRXDUEBC-KAYWLYCHSA-N;InChIKey=GZKLJWGUPQBVJQ-UHFFFAOYSA-N;NA 523.2399 78.4 4;4;4 523.3591_39.6 308925024.4 317948567.7 352985195.3 377928458.3 218860577.3 309946475.9 287715501.6 329766604.7 347401468.2 348892515.2 241031111.1 249116132.1 206219916.7 354815739.7 247482813 263475511.1 176056337.4 251876360.6 452104041.4 235401869.4 204179601.5 427529913 318112976.1 239245138.5 275095269.1 386270627.6 389057910.1 377074313.3 424313618 293253850 179204973.6 380439413.1 229196271.7 184983741.7 468533900.1 216260010.1 252998913.5 242269485.3 313401529.3 288101235.7 348386645.3 335302102.5 282866591.4 267518076.6 359360946.4 320678747.4 265780897.8 340366092.3 360140272.3 360415980.5 379659833.3 363782248.2 357065998.2 368374366.3 298361250 305933965.9 307567173.1 324969815.4 202570258 237628064 340152774.5 268518524.8 313082504.3 313281303.8 367842147.2 236362576.6 350955388.3 202434215.5 188503561.2 180629660.7 266457134 274935246.7 241189643.5 398445211.4 385359205.2 389281754 250761804.4 252126520.4 337125078.9 231341972.9 476254367.3 225367400.2 314055281.7 191395094.7 357890627.3 334039734.5 365655577.2 290387346.2 266301298.1 187602139.7 346518452.3 473844688.4 270268559.3 414247652.6 195060252.1 351959869.9 234356348.3 344158319.1 368366165.7 338648803.2 380959180.2 394881980.4 393100572.3 206319569.5 351307257.1 315883235 163053633.6 303424098.2 324605749.7 313929403.2 226660638.4 431113557.1 223957915.4 294356234.1 286803414.5 340874267.1 245599964.8 223315104.5 344303427 262210683.1 372768734.9 223086637.8 360279503.7 421811602.7 257453553.1 330166466.4 344481414.5 294109662.6 245901115.6 278213047.2 276834282.3 321099241.7 248679922.5 487353135.8 266405156.4 302890760.4 174276535.5 220161243.5 252329801.9 314181270.7 227494387 366438583.8 353707593.5 223566426 260035905.1 340221619.8 396315495.7 398267396.2 349966087.7 409934142.7 422251260.1 390651672.3 247303422.4 249643343.7 170891747.7 238922868.7 363248899.9 228094473.2 202657734.6 329470514.7 341187915.6 269631237 280082882.6 193433238.2 327073683.4 421274736.3 182647292.4 192320776.3 399108078.5 368203546.7 208158046.9 329140242.6 307131784.2 385621908.7 391667443.3 368984602.5 265879652.5 322181338.1 282429743.3 318056819.4 367526724.6 318883919 193871602.1 392566628.4 249776034.9 223330193.4 370403762.1 359159969.2 260639510.5 254853700.9 257295205.7 203642216.8 296198895.8 269674120.6 343209063.3 324260486.1 427635448.5 286846550.5 369888051.6 364990753.1 402531249.6 406522163.1 370547473.2 285713729.8 253785275.8 359572799.1 240346928.4 212127366 235011855.2 201106159.4 313799145.1 355555383.1 347511439.1 294275873 203966348.4 235970491.1 222202693.2 249181835.3 275073344.1 241330877.9 375441646.4 240210968.9 397344007.7 383605503.9 208937218.7 333152031.6 343244097.1 202731651.4 159014213 380747745.3 260776791.9 371954272.1 301272646.2 166953340.6 399393423.9 252286645.2 257165050.7 358281128.3 262742010.4 238229385.8 322193449.5 363741618.2 330924315.9 369448197.6 379453987.1 368568939.3 414517915.2 523.3591_39.6 C03916 1-Oleoylglycerophosphocholine;1-Oleoyl-sn-glycero-3-phosphocholine M+H Unique NA 523.3591 39.6 2 523.4351_25.9 1225659.3 0 0 0 0 0 5938404.6 0 7732380.4 13640796.3 0 6873976.1 0 0 8081361.6 3397676.1 2855440.8 0 9075896.8 0 10432226.7 10769878.8 5697996.3 4203269.3 6136501.6 0 0 7596034.9 13610593.5 5215241.3 0 6069780.3 0 0 1907826.3 5927717.1 9751969.7 6376673.8 0 0 4277163.7 0 15018345.7 0 6457818.4 7454545.9 0 6325182.4 0 0 0 0 0 0 4607132.6 5111336.3 5809234.7 5628843.1 0 6845299.5 0 0 5910923.3 4961427.9 0 10410441.2 0 5984252.6 7555984 5071852.4 0 0 0 0 0 0 0 4236436.5 16323535.5 0 0 6376209.6 4632044.9 0 6504486.8 0 6737137.4 0 5451512.8 0 0 0 4269515.4 0 6478182.2 14502850 15140970.8 0 0 0 0 0 0 5125381.2 16557408.2 10998762.1 5579833.9 6713636.2 10986769 0 0 0 5688470.4 3519979.8 0 3304827.6 7208828.2 0 7100686.2 13119706.5 3994823.9 0 0 0 11835172.2 7242972.8 4670892.1 6097360.6 5423660.6 5884424.6 3276221.4 14306824.1 0 0 4698791.3 0 4227953.3 0 9234214.9 6944906.4 5327643.8 5908745.4 4330940.3 1730978.1 0 8424944 0 0 0 0 0 0 14187948.6 2115725.1 6578007.3 3772857.8 4914245.1 8204700.5 7708079.2 6156754.5 8388624.6 5093673.3 3969172 8906945.3 3413863.9 7849738.9 5922166 5739166.8 11317312.6 4529954 7107148.5 4713963.5 0 0 0 4165668.6 8264760.1 4463395.3 6329453.6 0 15445077.7 0 0 0 2664657.6 0 0 4606960.7 0 4720153.6 0 0 17521184.3 5502614.8 7999393.1 5873582.1 0 0 0 0 0 0 0 14253166.3 0 8278991.7 7214390.6 3740266.4 0 0 5033944.7 0 8732260.6 3584047.8 7564403.8 3044926.3 16038402.5 0 5951270 12252128.2 0 0 0 0 12990968.6 7915111.9 3073491.3 5596793.5 5238011.7 9798766.6 9304791.5 9739560.2 3611349.4 4564170 0 4967025 3697355.5 5418097 0 0 0 6809265.8 5872312.7 0 0 0 4453731.2 523.4351_25.9 - - - - - 523.4351 25.9 4 524.0297_63.2 1047005.2 0 3379758.1 3558433.9 2438508.4 0 0 0 3216886.4 1664145 0 1656034.8 0 2378222.1 0 0 1394745.4 0 1806823.2 3279925.7 907996.8 0 0 0 5653758.7 0 0 3712493.4 0 0 0 0 2987085.9 0 0 1715835.6 4066682.3 671077.1 0 4094617.8 0 7217754.6 2039350.6 0 0 3181237.7 0 2724712.7 3262867.2 2458897.9 0 2118795.3 3091004.3 4643461.4 2543896.1 1147558.5 1410972.8 1042876.9 0 1837131.8 0 0 4899189.8 1476492.3 0 0 2714733 0 1262292.3 3097550.3 0 0 0 0 3437365.5 3010249.6 1689234.1 1175316.8 2879646 2544638.6 745225 4723476.1 3379097.4 1902958 0 4785309.6 3927899 0 2174470.8 2997257.4 0 2965427.7 0 0 7279583.1 2403981.8 3287920.3 4828181.4 2740838.7 300464.5 0 4450366.3 0 236517.4 1733602.5 0 812399.2 1749935.7 1361315.6 5579764.7 1981101.5 0 3016062.8 3015126.1 0 2450523.3 0 0 3586021.9 3837698.2 1722686.9 0 0 3506085.5 2715777.6 1630129.9 0 0 0 3460982.6 2375595.7 0 3808902.7 1392687.8 0 558153 2361647.4 0 0 2913851.2 2359354.9 1817455.1 1542843 1528730.5 4719427.7 2431967.2 4426597.1 5339853.8 0 0 2123673.6 0 1493960.7 1647185.3 2986407.2 0 0 0 0 2443556.1 1002134.1 4348057.3 6838522.8 0 2315828.5 2638530.1 2904479 2205961.3 1556617.1 0 0 1895910 4841710.6 0 0 0 0 3043883 3015816.9 3228479.4 0 1789262.1 1177067.8 1809404.8 3776084.3 880049.3 2891175.5 5591481.7 1209872.2 0 1800137 3166798.9 0 2363855.2 0 1428148.1 4932367.5 4957238.5 0 0 0 0 3433955.3 0 1689542.6 3954184.3 0 3529893.3 2939240.9 3368292.6 2772329.5 1468179.7 0 4296586 4072516.3 1317740.8 0 0 2075296.1 3362225.2 2089618.2 0 2318755.6 0 2218395.5 5068618.2 760879.2 2680779.8 1180324.5 2631161.8 4340701.2 0 1001687.1 0 0 3475305.2 933268.8 4861507.1 0 0 1104618.5 0 1504944.8 5855682.7 0 0 413616.8 524.0297_63.2 C06149 6-(3-Triphosphoryl-1-methylglyceryl)-7-methyl-78-dihydrobiopterin M+H Unique NA 524.0297 63.2 3 524.057_48.5 0 0 0 0 0 630025.1 1962230.2 1802542.2 0 0 3495081.1 0 2674522 0 2686293.6 6165154.5 0 0 0 0 0 0 0 1391733.6 1201686.6 0 0 770184 0 2483085 5698036.1 0 0 0 2334468.7 0 895505.5 0 2243538.6 0 0 1359691.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1488930.7 1432369.8 1129914.9 7711177.2 0 0 0 0 4082571.6 4340494.6 1667719.5 0 0 0 0 0 0 0 0 0 0 0 0 1505518.7 0 0 0 0 0 3187986.5 0 2975123.2 0 0 0 0 0 0 0 0 0 0 0 626194.3 0 0 0 0 0 0 4289679 1396641.5 0 0 3532736.7 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 690652.3 0 1999027.8 1043636.4 0 2289160.3 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 1662160.7 0 0 0 5991597.9 0 0 0 0 0 0 2522789.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3249434.3 858782.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 450718.3 0 0 0 524.057_48.5 C00301;C01882;C02741;C13050;C15635 ADP-ribose;ADP-D-ribose;Adenosine diphosphate ribose;ADP-D-ribose;Phosphoribosyl-AMP;N1-(5-Phospho-D-ribosyl)-AMP;1-(5-Phosphoribosyl)-AMP;1-(5-Phospho-beta-D-ribosyl)-AMP;Cyclic ADP-ribose;cADPR;GW 4064;GW-4064 M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-H2O;M+H-H2O Multiple InChIKey=SRNWOUGRCWSEMX-UHFFFAOYSA-N;NA;NA;NA;NA 524.057 48.5 4;4;4;4;4 524.0816_70.6 0 944941.6 874992 720073.5 0 0 0 0 0 0 1316658.9 0 0 0 0 0 0 519650.7 768410.4 0 0 0 0 1158303.4 0 950542.3 1029784.1 0 0 2431025.9 0 0 861544.9 0 0 695531.7 617777.7 0 0 0 0 0 0 0 0 0 0 0 854605.7 404557 1221553.1 0 0 0 0 0 0 0 0 0 0 2145194.9 0 0 1082527.3 0 0 0 867367.5 628180.5 1927838.3 0 0 0 0 1046415.4 0 0 0 0 751753.1 0 0 0 0 0 0 736669 0 0 0 860979.1 0 0 0 0 0 834869.8 520524.9 850729 778474.5 885304.6 667498.4 0 0 343836.5 0 0 0 819627.1 0 594504.2 0 0 1863216 0 548362.6 2148429.6 504807.4 0 0 1343701.3 0 985636.5 0 0 0 0 982287.3 0 0 959059 0 0 0 790260.3 0 0 0 0 0 0 0 0 0 0 0 1044995.8 0 593820.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1003142.2 0 0 941269.6 0 0 0 862757.8 0 0 0 0 0 0 0 0 0 0 0 0 640175.7 0 0 0 0 1682683 1647733.2 1264071.9 1356855.5 405159.3 0 0 558042.4 0 0 0 876220 0 0 0 0 1107600.3 513492.7 0 0 0 0 0 0 1064158.9 1147428.2 501480.5 0 965823.5 1238815.8 0 452105.5 262923.3 0 0 0 0 0 0 820524.2 1089713.9 0 0 0 0 703332.2 1355765 1532393.2 0 524.0816_70.6 - - - - - 524.0816 70.6 4 524.151_39.5 3789213.8 3225209.4 3349191.1 2775540.5 5275296.1 0 1868627.8 0 0 0 0 0 1308892.5 0 991661 0 1548363.8 0 0 1610804.7 1387926.5 1369209.6 1006101.6 0 3126442.6 2831743.2 3106115.8 0 0 0 9006538.6 1444329.2 0 0 0 0 0 0 0 0 0 0 0 0 989822.4 0 2069766.4 2149201 2518255.6 0 2465321.5 2479855.2 2871403.2 3746706.2 0 0 1760669.7 0 0 0 0 0 780119.4 0 0 774843.4 0 0 0 0 0 0 222338.6 0 2738300.4 0 0 0 0 0 0 455108 0 0 0 1664410.1 0 0 0 0 1232001.7 0 6649291.1 0 2381564.6 0 0 3734586.2 3680621.8 3009767 3597099 1616138.2 3849201.9 0 631057.1 0 0 0 6390961.4 2457365.4 0 0 0 0 635181.3 1763436.2 0 758890.2 0 2576523.6 3822831.1 0 1215709 3988894.8 0 2212433.4 0 1884509.8 3120662.6 1071289.7 3571076.4 0 0 0 1099874.2 0 3013883.2 0 1744117.7 0 2055563.5 1437386.6 2849957.8 4231649.8 1758969.1 3730556.4 3551984.7 5526989 0 3478447.9 5697547.8 0 4736214 1627802.3 3998872 0 2582839.1 110465.5 0 4797501.6 0 0 0 0 0 0 756639.7 0 0 859171 0 0 0 3564996.2 2189018 0 2604287.7 5034089.7 0 0 0 0 0 0 0 0 0 0 1121495.7 0 0 0 0 1489719 1010058.2 0 2886113.4 4084099.9 2398553.7 3205213.3 3060216.7 2196544.3 0 0 2311116.3 0 0 2221407.5 4425618.4 0 1851561.5 2068083.1 0 0 3852455.1 1879209.1 2914889.3 1429166.7 1991348.7 0 1047878.1 2354096.9 3390886.9 2438980.3 0 0 2734497.1 2015166.6 0 0 0 0 1361467.5 0 0 0 0 0 0 889388.1 0 0 0 2701626.6 2923143.6 1626962.6 9911499.4 524.151_39.5 C04204;C07610;C08717;C16808;C18523 N-(23-Dihydroxybenzoyl)-L-serine;23-Dihydroxy-N-benzoyl-L-serine;23-Dihydroxybenzoylserine;Silymarin;Silibinin;Silybin;Silychristin;Isosilybin;Metaflumizone 2M+ACN+H;M+ACN+H;M+ACN+H;M+ACN+H;M+NH4 Multiple NA;InChIKey=SEBFKMXJBCUCAI-UHFFFAOYNA-N;InChIKey=BMLIIPOXVWESJG-UHFFFAOYNA-N;InChIKey=FDQAOULAVFHKBX-UHFFFAOYNA-N;NA 524.151 39.5 4;4;4;4;4 524.3626_39.5 17124875.6 5915753 6380693.7 8265807 31409129.3 18361987.3 19901916.4 33332917.9 20666402.3 42183574.4 27150873.4 25152400.2 18266601.2 35808334.7 13967204.6 44863262.8 13754877.2 46394076.5 30577318.2 38969219.4 29237791.6 40705578.8 40072339.8 26157214.7 16441386.6 3855779.1 4408367.5 36041013.6 36786949.1 25489544.8 27835620.3 12580688.6 13099403.4 12115168.6 31845957.3 21399519.6 25938195.4 16938615.9 11504256.1 9506101.3 14131294.5 24469184 17322490.6 19693674.3 17823766.2 18727653.5 0 27802007.9 3574313.3 19545378.6 0 19099746.2 17432717.9 21162523.3 14084084.7 38439018.5 25780181.6 35739902.5 35534228.7 40645899.4 0 20109436.5 39955882.6 0 23309938.6 0 21365295.8 17108783.4 12222214.7 42025415.9 16823887.4 18560534 19204520.7 58577940.6 39209898.8 21970471.6 12290527.4 35053961.8 18336531.9 25683211.6 27747256.3 17889276.1 25018932.6 23136384.9 0 19037512.5 22201654.7 19738396.8 23286341.3 12498658.2 16544844.1 8643148.2 11737544 22224215.2 35096426.7 10838287.7 2685275.1 4055828.4 3332252.1 17669018.9 22498545.9 33460707.2 34307370.3 11197765.9 25096149.4 16812487.3 12494720.7 18116057.9 6466489.4 17856403 27001646.7 51197726.7 22070556.9 23793358.6 11806524.6 17653868.9 26875188.2 14258706.9 12004462.5 12934660.5 18537243.3 8519765.4 8733428 8121354.7 31030288.3 0 25193679.2 38885600.6 24914605.9 32630502.4 4622859.4 20691991.2 24187710.8 31112554.5 10232046.1 8313347.1 19000083.7 20542237.6 20746394.6 17512129.2 24635383.1 28292060.8 15261075.8 18225291.4 19893629.3 23145950.7 0 0 15424174.4 13141993.8 0 0 10871058.2 5306800.6 21263051.2 32309347.9 32250478.7 26844446.3 25333548 45672955.1 8158563.9 8750811.8 20902433.7 16281948.2 24765314 13421184 18229468.7 17666434.9 15274820.2 30169649 36605336 41835130.1 38995998.1 33414666.2 6686634.9 36646764.4 20546121.9 20635127.9 10806421.8 9367972.3 34312110.3 14606179 13906756.5 37959382.9 19798317.4 31872966 18316240.6 22412155.9 20488581.9 32881583.3 10049952.7 12632802.5 37774933.3 32426551.8 31027492.1 36365019.8 9667123 239032.2 26122584.9 6559495.1 4199185.6 9103771.6 27307184.2 44565874.9 23744678.3 34152639 29479340.2 16837751.3 3243345.8 35482058.8 46270886 36371642.3 20950314.9 42325554.5 34310977.2 26995752.1 13177432.7 22876727.1 14345695 13769729.1 39053962.7 41471487 24982647.1 22429362.4 23181708.5 44025261.7 18210844.6 29593527.9 17257399.4 30324810.2 27467370.4 16607637.6 20997022.2 13266233.7 5152434.8 29544576 25292238 0 36132490.3 34557191 20785775.9 18137547.9 18734542 5910807.3 9255716.5 15718014.5 13487216.9 524.3626_39.5 C20009 Iriomoteolide 1a;Iriomoteolide-1a M+NH4 Unique NA 524.3626 39.5 4 524.3712_40.8 1483037320 2353763206 2514255060 2729500077 1116751538 1211383886 1498467487 1578553305 1429513651 1246477783 1022906556 1392235905 1155246901 1277451883 977814418.3 1653113956 1275046683 1104363176 1239540977 1677515953 1332556222 1316759515 1655950339 1124535040 1884708616 2833143770 2827443506 1093283208 1280831525 1357697785 1293834133 1829994911 1771487863 1209902240 1450096795 1753496324 1187196786 1606849980 1528130758 1678658702 1534604421 1859123898 1098497967 1794907048 1337145163 1257267901 1707798768 1752467821 2620153804 2632629886 2684985404 2530728866 2559047592 2652856735 1424488682 1333435034 1131144538 1060265950 977111918.6 1007392634 1844282269 1305826629 1386049946 1437928094 1839721600 1365601032 2065431922 1204429844 965694137.7 1216795796 1362324455 1579980610 1107426935 1174266539 2643713269 2697864739 1486264911 1160777109 1602286992 1480856450 1989170309 1430157195 1596330803 884890584.8 1474676801 1886025974 1503861589 1640340653 1208954306 1282975499 1816036758 1909511471 1384014495 1309532552 865812164.9 1723350594 1499525144 2497278792 2609100387 2379659410 2421346018 2635403810 2607226789 1089858521 1429888663 1338373402 1328118867 1503536218 1625347972 1414361414 1141960549 1250778776 1057101905 1243809726 1381042553 1411457395 1233948249 1305248698 1691787885 1678604427 2133263647 1325414707 1836395692 2781231642 1323924109 2081419007 1096488222 1653866744 1336197584 1380433978 1449442841 1484179884 1532344154 1356955561 1322588504 1444541769 1385098112 648105121.1 1659876781 1673109965 1354440118 1438908258 2104714320 1568505107 1477278784 2239363397 2930956858 2846510939 2435370587 2620290744 3044801320 2669531076 1337667453 1542651292 1084722313 1515418745 1265156351 1073409717 1010870620 1642795788 1523219678 1565367143 1475094135 1026016231 1636053653 1579466637 1326884900 939996785.7 1185061300 1351061937 1198391663 1041038467 1299375876 2732068251 2670555908 1528600911 1433026646 1639533700 1808848645 1559086127 1076072964 1351847325 897080776.9 1412949171 1664770854 1193094425 1819331266 1140921336 1710034305 1577340334 1582208872 1193928607 1551799750 1671249961 1694650189 1643253141 2766840261 1901710564 2530875851 2351085467 2765758858 2695669487 1449238283 982179838.5 1330973628 1374201557 1180911813 1626096506 1382491866 1012481634 1691070172 1813087572 1512513077 1615578975 1606789778 1231458736 1318338250 1098847442 1249279835 1278864868 1637280017 1219248244 2636254192 2540215031 822513942.1 1355970384 1701294713 1573046261 847988981.9 1675380528 1130454498 1672214670 1287229886 885532897.5 1287882591 1341928859 1153755685 1524744586 1361325009 1666689512 1906219362 1958153016 1562754110 2618531168 2703793005 2376552067 1915735799 524.3712_40.8 C10869 Valeroidine 2M+ACN+H Unique NA 524.3712 40.8 4 524.4391_25.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1319065.6 0 2514189.5 0 0 0 0 417971.7 0 0 0 0 3137326.3 1105329.9 0 0 0 0 0 0 0 911154.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1257499 0 0 0 0 0 1461598.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4106897.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3389582.8 0 0 0 0 0 0 0 0 2617938.3 2490466.7 1366393.9 0 0 0 0 0 3664545.6 0 0 1722674.7 0 1816764.1 0 0 721035.3 0 0 3472030.7 780748.6 612006.4 0 0 1263199.6 1284400.7 4160590.9 0 0 416911.8 0 0 0 0 0 0 0 0 0 0 1484562.5 0 0 0 0 0 0 0 0 0 0 700503.4 0 0 0 0 0 0 0 0 0 1503482.4 1089249.7 0 712337.2 0 0 0 0 0 0 0 0 0 0 3856549.7 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 1358928.2 0 0 0 1475000.4 0 0 0 2921186.1 431009.3 4270717.1 0 0 0 0 0 0 0 0 0 0 0 485195.5 0 0 2639808.4 1386552.4 0 0 0 0 1863869 0 0 0 0 1548555.5 0 0 0 0 524.4391_25.3 - - - - - 524.4391 25.3 4 524.5964_55.4 0 13464892.6 8689651 16217268.9 1216752.4 2442481.6 1586985.6 1964039.9 1753452.6 2601997.3 2596268.1 995509.3 0 2021721.5 0 4269375 3793139 2049344 2201853.9 2785350.9 2033906 1683397 4553533.9 1474276.6 1764304.2 9561184 12958903.7 4155231.4 937631 3206769.3 2006802.7 2735368.4 2759889.6 1046165.5 4220953.7 1412998.7 1685653 2264540.6 2655222.6 2077122.5 658312.8 8870111.8 1997393.5 1636559.6 0 3192515.9 3777310.1 0 10105075.7 6631471.3 14574136.4 10441035.5 19123123 8937505.5 0 2693859.3 2108944.4 2695928.4 0 2584385 2856362.2 0 2787739.3 0 1991569.2 769145.6 7745028.1 1996675.4 0 936150.5 1889846.2 2582828.5 1561662 1889124.9 9055822.8 12051761.3 0 0 1981363.1 2231297.3 2084557.8 0 2950914.5 1552752.8 2430245.2 2922709.6 1636446.6 996413.1 2843981.8 2663361.9 2218994.1 0 6188565.1 0 1566331.7 1372132.8 2081669 7603100 6320531 11725126.9 8692846.1 14180832.8 10482115.7 1208606.3 1543993.1 1105028.3 655937.2 1536589.3 14426327.8 0 980320.7 8979391.8 1909081.5 1098536.5 0 2935609.3 1117078.9 0 9118907.3 2080521 5785042 1450214 1349068.8 6444184.2 1894330 0 7754171.3 0 671500.8 0 11532128.6 2166253.5 2253106.5 2031015.6 1269886.5 1071533.6 1538503.6 0 1445045.7 5152630.8 1033213.4 0 1881323.4 986116.5 10024430.3 6089966.7 5813110.1 4950013.2 7185620.4 10610315 23848271.7 7913317.4 2698831.5 1697701.8 2855634.4 2689841.2 2213605.5 0 3138474.5 2849500.8 2951278.2 2810540 2784159.2 2166574.5 2695877.1 4540164.9 3310756 1745180.6 1643202.8 2010579.7 2011995.8 1567508.4 1786091.3 9892151.2 10578590.2 6879253.4 0 2306952.1 7682834 2798208 2741328.9 2015021.4 1760402.9 2287474.8 7077038.9 1930669.9 2162683.3 2359806.9 0 2794404.7 2418127.9 1572308.6 1735272.3 2627337.8 2673421 2116790.1 0 0 9736037.7 17671729.2 8985031.7 8538567.8 2178938.7 8302776.3 1449721.3 1203462.2 2036206.3 2228520.3 1643954.3 1460294.7 14106130.2 2076753 3119533.6 2437713 1970612.1 3268290 2167128.9 0 0 1978288.1 1987710.7 2875074.4 0 0 913567.6 2518830.3 0 10262193.4 1447060.3 990712.8 0 3996247.1 1266831.6 1633582.2 0 1437442 1285415.8 8507970.6 1449624 2168281.7 1482865.6 2644460.7 7255187.9 0 6276937.5 7192357.3 0 524.5964_55.4 - - - - - 524.5964 55.4 4 524.6864_55.9 699561.6 11189694.6 9692468.6 12555415.5 2848784 3045149.4 2896117.9 2855643.3 3224595.6 3133425.6 2543582 2000558.4 2390251.3 3126066.5 2883283.8 3562257.1 3809842.7 3917425.1 2135410.6 2709050.5 3059968.2 3949737.1 3274223.7 4047397.3 4948964.3 10806097.7 8629690.3 6247818.5 2705871.9 4997575.7 3263724.9 4415894.2 1396086.4 2216877.4 1939782.5 3299574.4 2464220.5 1470296.2 3352092.2 1975190.2 0 3451691.6 2814020.4 1787029.7 1621874 0 3197927.5 3269724.4 12951384.5 14127003 13079650.5 14641691 11076236.8 12077203.5 3636922.2 2496180.9 6118642.7 2675027.4 4320462.1 0 3543370.4 0 2994818 0 0 1430516 4354503.3 2411390.6 1823081.6 1752198.1 2008962.3 4495722 3107690 1569623.1 14159429.7 9258710.5 1647026.4 0 2075514.9 1939247.2 1960236 3986734.8 1711353.9 2285735.3 1401199.7 2524010.4 2994854.3 2235655.6 2086238 6534497.7 2695243.6 1949087.4 8574801 2614578.2 3067953.7 1841114.1 6170961.4 4339316.9 10151076.6 0 0 11968250.3 11163187.5 3192225.6 1425390 1902974.2 0 1801773.9 5030561.6 2976059.6 3621594 4067183.3 0 2388882.5 3649192.6 3217606.2 1110086 5571909.8 4539107.6 3471397.7 2952262.3 4077716.5 3453493.4 16326915 1772602.6 3406835.2 6152387.8 3431116.1 4457761.3 2038165 3429150.2 3859150.5 2117275.1 2428007.4 3136099.1 1286082.3 2053710.4 0 3415542.8 2461499.8 1965144.5 1632569.5 4335770.3 1979351.8 1885869.4 2084151.1 10195249.4 12378408.3 10594766.1 12583649.6 12440680.7 8758632.2 7557488.3 2000996 2553530.1 4419223.6 3651557.2 2766281 6054453.3 2304158.3 2520197.5 4513276.5 1963235.1 2405381.4 6953729.3 2293413.1 2230928.2 1776945.8 3399030 2322948.6 1330483.9 2118098.3 1716110.4 11152575.7 14065984.5 873160.5 1141892 0 4753786.5 3648931.1 6199872.3 3575673.4 3360321.5 2152681.6 2990119.8 1644205.7 2083718.7 1424952.2 1966581.5 2615375.4 1542672.6 887671.5 4512500.9 5740501 4320154.5 5583399.6 10283155.6 9697679.8 0 5689647.1 9852353.2 11393007.6 1565197.9 3529090.2 5089652.9 5301420.9 3705222.1 1696457.5 0 5169075.8 2866213.5 2482775.7 3926817.1 2050488.8 1187811.4 2663986.9 1800774.6 736988 4251486.7 1595354.8 4353986.9 1249710.5 12647467.4 8974663.2 1864970.7 1912269.8 3465703.3 1362571.6 3742470.4 6085833.9 2127052.3 8428280.6 3788596.2 2121781.3 0 2234997.6 2593710.3 2025227.8 3555725.6 3995667.5 2719655.7 4457659.5 1656061.1 12417285.1 15930166.2 4342607 2363832.6 524.6864_55.9 C16216 3-Oxostearoyl-CoA;3-Oxooctadecanoyl-CoA;beta-Ketostearoyl-CoA;3-Ketostearoyl-CoA M+2H Unique InChIKey=LGOGWHDPDVAUNY-LFZQUHGESA-L 524.6864 55.9 4 524.7937_58.8 1668592.4 1061120.4 4533475.1 4130151.5 1108747.8 961647.1 1545939.6 2489428.5 2101149.9 1516040.5 1391318.6 1976398.1 752086.7 830867 1711954.3 1085500.3 1182204.1 1182233 1378763.3 1256511.2 1212450.9 1240862.6 1237616.3 1218324 1136199 3783219.4 3687990.7 3184362.5 2115840.4 902563.9 1873662.2 1199887.7 1842826.6 1489967 1140479.4 2162049.1 2285070.3 2082905.6 1839567.8 985553.8 494565.1 1096692.1 961125.9 707379.8 571717.3 1051931.9 928184 703802.7 5129240.2 3527505.7 0 0 4167562 3204048.1 1025142.9 379657.3 1401996.1 1256755.1 332350.5 1150582 806209.8 859190.9 1853852.5 1812973.1 2410471.7 714611.9 807110.1 1381363.1 1666996.7 475586.4 1661917.1 3135532.8 1069029.9 857436.3 3466118.6 4026498.2 801834.3 1255294.8 1074222.7 1482712.2 728519.9 1175046.7 1589229.2 1838416 941418.9 1583111.2 3153614.7 1128870.3 901744.2 2863575.7 1061708.2 735938.3 3961769.6 703396.1 1095246.1 1331642.6 1637365.1 3383394.4 2903184.9 0 0 3271777.1 2762531.8 2159389.7 628442.2 3322614.9 751665.6 2208207.6 1694667.1 1459831.3 1151222.8 2214608.5 1084366.7 2197666.5 466417.8 1137628.2 945952.2 1052298 2110176.3 855676.1 1050487.8 1927668.4 856996.6 3816536 988360.2 757269.8 5520689.8 986223.4 2091566.3 944374.6 1307091.7 1326666.1 1360300.9 1265974.7 1161575.7 2460683.3 1071454.9 0 1115130.2 757868.4 1527220.4 835930.4 2327766.3 1844565.8 1475862.5 1598503.6 3998072.4 3383819.8 525151.9 869987.4 3123142 567968.4 1494544.2 1893867.3 962730.2 1943527.1 1276218 1525947.3 1643415.7 1601501 220349.8 606767.6 1348073.1 1326122.2 574552.2 2018556.6 1993712.6 1621910.1 2393820.2 2343242.5 2206601 1402917.5 2999692.6 4815223.2 1201282.8 735570.1 254852.4 1410528.9 1303596.9 840970 2315810.2 1461609.9 1794737.2 1839017 1498715.9 1682656 2655677.7 2213761.3 1626899.6 620100 1226686 1675987.6 419204.1 3220010.9 1103528.4 1576999.2 4964434.9 3581433.5 0 0 1944257.6 2214312.2 1319442 403728.1 2570211.3 505189 1931282.6 1084785.3 2554997.7 1650942.7 849170.6 3285244 3192873.5 1411090.7 1983649.7 361320.7 2020479.2 489631.2 1925077.3 3705376.7 384778.7 1019476.1 2466127.7 2268479.6 900151.5 366128.8 619604.7 752936.6 1167193.6 907346.8 0 1898854.2 2364507.5 1369043.1 0 2780287.6 2527206.8 2871600 2103135.2 2115858.3 1538064.4 753992.9 749504.5 1923181.8 1977529.9 0 4556279.3 524.7937_58.8 - - - - - 524.7937 58.8 4 524.8254_59.3 1010479.7 0 0 0 0 0 3408893.2 0 0 0 2273928.8 0 0 0 0 0 938730.6 929343.5 934767 0 932794.7 2930637.3 0 0 0 0 0 0 0 3545820.6 970000.2 0 0 930377.9 0 2646703.9 0 0 0 1165943.9 0 0 0 0 927970.1 2839022.6 1382239.6 0 0 0 0 0 0 0 0 2076237.1 3453416.3 0 1707710.1 0 0 1479217.6 1434345.4 1400836 0 0 0 0 0 0 0 3962498 1407635.6 2944196.2 0 0 0 1477059.3 1692716.3 0 889329.3 0 0 0 0 3386520.3 0 0 3264971.1 0 2977174 0 0 0 1049608.8 768345.8 0 0 0 0 0 0 0 0 0 0 3144971.4 0 647516.3 0 0 0 2117888.1 3021153.9 0 1921578.5 1780195 2443420.9 1960455.3 2220257.9 0 0 841995.4 0 946795.2 3534326.8 0 3496138.3 0 3300335.8 3024056.7 3240902.3 0 0 0 1424858.1 3242344.7 592506.2 427450 0 808369.1 1135757.1 409070.1 0 0 0 0 0 0 0 0 3053433.8 0 0 0 0 0 0 0 0 1439510.2 523546 0 0 991206.5 0 0 0 0 0 0 2293632 0 0 0 0 1663822.7 0 0 3386700.9 0 0 0 0 0 0 0 3446530.8 0 0 0 0 2772921.2 0 0 0 0 0 0 0 0 0 2452599.7 0 0 0 936430.1 0 838871.4 3025077 3190651.3 0 0 0 2053015.8 611361.2 0 0 0 3900230.4 1917662.3 0 0 0 0 2220063.5 2185576.6 3309730.9 2890422.7 0 2055035.2 0 0 0 0 0 0 0 0 2669077.6 0 2628039.7 2450101.4 0 0 0 0 524.8254_59.3 - - - - - 524.8254 59.3 4 524.9541_60.5 0 0 0 0 0 0 0 0 0 2247980.7 0 0 0 0 0 0 0 0 1953250.9 3057408.9 0 2966608.5 0 5578953.6 0 0 0 3541392.2 3528470 0 0 0 0 3659489.8 0 0 0 0 3947780.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2814633.7 0 0 0 0 0 0 0 6091682.1 0 0 0 0 0 5067973.2 0 0 0 0 0 0 2216654.6 0 0 0 0 0 0 0 0 0 3556755.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3516577.7 0 0 0 0 0 0 4038249.4 0 0 4392278.7 0 0 0 4019696.5 0 0 1945184 4809629.6 2646252.1 0 0 0 0 3096815.9 4088971.8 2613631.7 0 0 0 0 0 1634924.1 0 0 3773507 0 2441734.3 0 1890950.6 0 0 0 2282985.1 0 0 0 0 0 6041433.9 4588306 0 1210979 0 3913809.5 1871447.9 0 0 3223981.9 0 0 0 0 0 0 0 0 2161115.9 0 0 0 0 3727990.2 3861446.1 2970133.4 4320599 2264144.2 0 3829286.4 1960477.9 0 0 4042206.6 0 0 3124630.8 0 0 3453660.3 0 1569009.9 0 3416444.2 0 0 0 0 0 0 0 0 3585069.3 0 2279759.3 0 3474592.7 0 0 0 5075133.4 2211038.3 0 0 3622200 3123428.3 0 0 1886843 0 0 0 0 3586699.5 0 3060613.8 0 4638954.2 2367325.9 0 0 0 0 0 1281118.3 4350220.5 0 0 1477178.9 0 3047976.6 0 0 0 0 524.9541_60.5 - - - - - 524.9541 60.5 4 525.0209_60.1 2012851.5 0 4168128.4 3627136.1 2233080.1 2233640.2 0 2312470.8 2723218.2 2397580.6 2273357 2475783.5 2009878.2 2358995.6 5851118 1837164.8 2642481.9 2146366.4 2373272.5 2238498.5 2509932.8 2112534 2121550.6 2183972.9 2522110.9 3913227.5 3430833.1 4153863.3 2520421 1955036.8 2368247.7 2028298 2613276.8 1830907 2513561.3 2290271.5 2255190.9 2315576 2492971.2 1944703.3 1743782.2 2267925.8 2374035 2341793.4 2123431.3 2901865.2 2475212.9 2384296.5 3614387.8 3803755 0 750921.2 4169728.7 4216072.8 2478943.9 1790093 2668658.8 2037157.9 1326214.3 2363238.6 2359006.1 1559376.2 3151855.8 1760139 1855674.8 2527379.9 2878935.2 2460379.8 2278402.8 2651209.8 2116506.8 3386111.2 2608252.3 2219106.6 4066946.7 3666572.2 2392622.4 2315442.2 2174383.3 2710841.2 2314254.7 2234154.1 2865685.8 2422884.4 2769939.4 2606306.7 2228545.6 1834630 2842827.9 2921585.2 2465449.3 2171166.9 4239420.4 1479920.1 2736288.4 2788923.8 2443087.7 4077935 3450690.1 0 619407.7 3696616.1 3323680.7 1909098.7 2075610.4 1968761 2657594.3 2471257.9 1963300.4 2533497.3 2308217.4 2176579.7 2690956.6 2700423.3 3445375.9 2216520.5 2449278.8 1955325.5 2663639.5 2163242.6 2578718 2539276.9 2162437.6 3285710.6 3442139.1 2408062.7 3985246.3 4298570.7 2107421.2 2457686.5 2116890.1 2751103.2 3337876.3 2599871.9 2903608.9 2081401.7 2351501.4 0 2241003.6 2528992.5 2695480.9 2131783.5 2426487 2452795.5 2818062.2 2197813.2 4930528.4 4592591.9 1167952.3 763783.8 4107295 820363.1 2389166.3 1991130.6 2668767.4 1692322.9 2372239.1 4320386.3 2409141.6 2788474.8 2348919.9 2892168.8 2311557.3 2436705.3 2035079.1 3677111.3 2313554.1 2574164.9 2611329.2 2111895.8 3162832.7 3018720 2724169.8 3753126.7 1774474.3 2468471.3 2497727.8 2416969.3 2956770.1 2410252.7 2516827.5 2615256.9 2114189.5 2374517.8 2405808.2 2702741.9 2001156.3 3391746.9 2746465.8 2266577.9 2498642.3 2636139.7 2607535.7 2529064.3 2490156.6 2538114.6 4441881 5084825.3 0 0 3746151 3538462.2 2409106 1198004.8 2429156.7 1932993.2 1480411.1 2320574 2315466 1685129.1 3335709.6 2054989.7 3247264.2 2353039.8 3202688.2 1628742.5 2525624.7 1616297.5 2253544.3 2717391.6 3175019.8 2567907.8 5076239.2 3512845.4 2776763.4 2772504.5 2374249.9 2412355.9 2656447 1956503.3 2572983.2 3453285.3 2796079.1 2478654 0 2757758.3 2739254.6 2140391.6 3433612.7 2206521.6 2383965.8 2265552.4 2178318.7 3064108.5 2507453.7 0 2557927.5 525.0209_60.1 C00053;C00063;C03568 3-Phosphoadenylyl sulfate;3-Phosphoadenosine 5-phosphosulfate;3-Phospho-5-adenylyl sulfate;PAPS;CTP;Cytidine 5-triphosphate;Cytidine triphosphate;2-Phosphoadenylylsulfate M+NH4;M+ACN+H;M+NH4 Multiple InChIKey=GACDQMDRPRGCTN-KQYNXXCUSA-N;InChIKey=PCDQPRRSZKQHHS-XVFCMESISA-N;NA 525.0209 60.1 4;4;4 525.3747_39.8 407325199.7 621765248.2 717766785.2 769823225.8 309991419.1 325774028.6 411613418.3 440035763.3 384730810.7 332579458.3 283885912.3 380429617.1 320455222.4 339703379.5 248900860.9 451723365.3 346493492.7 313177359.6 337209246.8 453566030.4 357051918.9 355676606.3 451757432.3 304430893.5 500395128.4 786630964.6 804617306.9 306077506.8 345476722.9 368287528.6 350183738.9 501187831.4 480794678 330523888.2 398860496.9 455638026.3 319223211.8 435509388.3 417196874.1 462324358.4 413898415 509225092.3 294064982.8 482686853 357585452 341905732 471642103.7 481182277.9 734209287.5 756358104.8 749159882.5 709248602.3 717142101.3 748414686.6 387160270.3 360370559.3 306651082.9 292017523.4 275130359.3 276087531.3 498833132.9 348348502.9 379399387.1 386042791.8 503449588.8 369095140.3 554130919.1 325276230.8 261259873.8 330430954.6 372143067.2 423415145.8 295342155.3 314891858.9 751601784.5 770386213.1 397093429.6 317310055 436030225.6 403160855.9 547695006.7 381799620.8 436712134.9 239350077.8 392106255.4 530473279 413208806.8 440586239.9 322402308.2 346550886.8 486980616.1 524357102.7 369190089.5 354872682.1 239541312.2 473537413.4 396015309.3 682994990.4 724884728.7 663062051.9 684569851.9 741048770.9 722892337 292059638.6 387800785 358970840.5 365098573.5 409156890.5 427081183 383735540.5 296261433.6 334054454.3 275512645 333605170.2 373612767.8 386895985.3 338212244.1 352228438.6 460098230 475537978.6 607377247.9 372490524.1 493952873.7 784126293.3 367221660 573586343.4 307751150.2 445726211.6 350776636.5 368848019.3 387794824.9 404645872.3 422524822 366317763.5 363476590.9 397641823.4 381173580.3 173287285.1 448273829.8 448141590 376810166.2 403654324.9 576553031.2 427095442.4 405836339.2 624827358.6 800115102.2 812460876.3 672990756.9 728214028.2 861376080.1 765161684.6 355250164.6 417348895.3 295786483.8 430859319.2 355520753.8 294409099.1 279862921.2 461924158 406746882.7 418186851.8 401675133.1 269285107.5 461312897.7 422374311 359182284.1 258236514.8 322902207.9 368115141.2 325783250.1 284125016.5 354726899.9 773019417.7 761286896.7 420336347.6 391615684.5 437168635.1 489530882.5 416979354 289331388.1 351393786.9 247422684.1 387856313.6 422898830.3 325908827.9 491147642.1 312297971.4 451027833.1 425674030.7 424948536.7 322247086.4 427667855.4 448901331.5 452987626.5 447876693.5 768735263.8 541943814.9 683526086 652962467.8 788250395.1 749100417.8 400878549.5 282109686.6 351625450.2 392145787.7 329262159.8 452354651 360775599.5 276947516 437087823.8 489498607.1 395480864.5 428079494.6 466943081.2 354469126.7 355443448 284119721.9 348459777.4 342939838.3 456012990.2 340467343.8 723933926 724635223.5 216618123.8 352725883.8 472063515.4 415312954.9 235391687.3 426310557.2 308568091.1 469886873.9 346972053.8 252763857.3 257520075.3 365885888.8 331873794.6 385571629.8 384250984 439998033.2 516667541.5 511997444.2 431450399.9 750384137.3 742320346.5 662056302.4 523979857.8 525.3747_39.8 - - - - - 525.3747 39.8 4 526.0435_60.3 2200551.9 844813.8 1473917.2 1697607.9 1539935.5 1361371.1 0 0 851692.7 1476509.8 0 0 999469.1 346837.9 0 0 1599706.3 1124433.1 828928.6 1307782.1 1420266.2 0 0 0 1000787.5 1146899.6 1288872.7 2375807.3 1763422.2 586106.4 1270617.9 639620.6 1096178.7 727587.1 0 0 1760000.1 1125981.7 0 1201085.2 2329971.7 1984515 1198505 2136423.2 1231914.3 1042190.4 2933216.1 2873741.6 1153703 1093491.6 2359463.8 1493743.9 1480423.5 1556196.1 1083364.5 1405460.5 1341214.9 1435724.8 0 0 1553792.4 0 1917547.9 0 0 1345235.6 1074352.9 379083.7 1537216.3 1211095.3 998045 1852121.7 1626361.5 1357347.5 1485594.5 1429459.8 809928.9 0 2132243.4 3590747.5 1612820.3 0 2058668.9 880419.3 375441.3 1237151.8 1199909.8 298649 1939445.4 0 0 1382696.9 2194796.6 644848.7 1845440.3 0 2558985.6 1348295.9 1432948.7 1053325.9 1032100.3 1422389.3 832819 0 1503651.6 389132.8 1601726 1926876.3 1285446.2 2150462.5 0 785819.8 1383343.1 1036475.1 978686 1252835.9 1365517 0 0 1448719.2 2198451.9 1447005.4 1132577.8 1418675.3 1657041.2 2007098.3 3477485.8 865517.8 604220.7 0 0 1776393.1 2316904.9 1497454.5 1821796.1 0 0 0 493357.6 1714454.2 739934.3 1374802.8 754900.7 1216813.6 1852980.7 0 1830036.2 2067402.7 1373441.1 901056.1 1589689.4 0 0 1273836.7 2821344.1 0 1561174.5 0 2095224.6 1409394.6 1563109.7 1596353.7 1511510.3 1809470.2 1181439.4 1999029.1 2637913.1 1487450.5 601718.6 0 411387.5 776882.1 0 1441257.8 0 1202445.5 1649450.7 0 966312.4 1649410 1687193.6 1312166.9 588581.6 1788624.6 1346391.6 2206251.2 0 1600021 1848101 1725749 1467095.6 918116.1 2166552.4 2038002.5 1584707.9 878119.5 1773326 1926003.2 107969.4 1027128.9 1214702.3 1442641.9 1504121.2 0 0 0 2231713.8 0 1735395.4 1721071.5 2263235.9 0 1376133.3 736373.3 2060372.7 0 1612043.1 3242951.2 3026427.8 1341719.3 2322171.9 1141288.9 1557337.9 1499639.5 1387216.4 1074082.7 0 828163.2 1100374.4 1068776 908541.8 2310931 893729.9 1087740.3 0 1831620.6 1228617.9 0 1167383.8 1695101.6 868108.5 1024361.5 819323.3 1128499.1 1176680.6 408474 1167502.4 526.0435_60.3 - - - - - 526.0435 60.3 4 526.2918_37.8 31082296 27517743.1 39066787 0 31377488.1 50294800.2 38821711.4 63026540.4 35518965.2 96926774 49889671.2 52485073.6 64159138.4 48966857.1 71777679.3 107687828.6 50508354.3 40415753.6 39047290.1 64388404.9 46298942.2 71407244.5 37074090.3 52992178.7 37511258.8 37715196.5 40342946.8 32253632.5 59146018.3 51200752.8 53496972.6 58401489.3 54848952.4 58615512 30682861.9 53689956.5 44953998.9 44141946.2 44000629.2 81088286 27779502.9 45721767.2 66123745.5 65125560.8 94046211 51318552 86690064.6 31037920.9 39528145.4 40244220 26921448.8 30150327.2 44316613.3 46064811.6 66104675.6 98104902 40457930.7 46136292.3 48294213.8 32912436.3 40891767.6 29061595.4 98043088.2 68177812.7 47773521.5 46634296.9 75543655.6 42666679.5 46255851.2 76295653.2 25175567.8 40372474.7 32203379 42603060.9 45413268.8 26633200.3 40471308.9 44148103.6 49983848.9 49483548.3 38930040.1 51878513.3 36165112.3 39781360.8 59623929.1 73454903 51067977.9 112645430.4 35114738.7 69308367.5 53273791 38670708 53894575.7 60485550.2 44947855.2 55931764.3 54447799.1 42668622.1 44341931.3 30944552.5 25426045.3 44277859.1 42763250.8 54216227 63087896 65780816.5 54733779.7 49812751.5 30779258.6 59610593.1 69262591.5 43591743.2 66221653.1 76180858.4 74919208.5 70198934.6 54266636.6 43903077.1 55426719.2 42632036.5 57149323.8 45848687.9 54901689.9 42972233.8 90559725.2 96326989.8 31126359.1 37289092.2 66164627.8 59416361.1 22020951.9 41105192.8 52180783.5 58515982.2 20875163.7 38476519.1 50719314.2 27652288.7 45278316.4 38011754.8 51255046.6 70710480.3 59183111.4 55086868.8 35763977.6 69808315 32170193.1 34693394.4 10736530.8 27029144 31124022 0 53640006 61141296.3 26245376.1 66833986.5 51579875.8 57521712.5 49346274.1 50593840.1 41272467.2 37170557.8 49975381.3 45206143.7 94091300.4 28362955.4 49041042.6 47891899.3 35483328.7 50506949.5 36293264.8 70582086.7 45130310.1 38303803.9 32448381.4 95328220.8 43811276.4 61337440.8 78261981.6 68112541.7 33034905.7 38984442.1 62663667.8 90635299.8 64425274 55735277.9 67646782 68420241.8 88731277.9 62441636.1 34177265.6 49348687.6 51901678.2 62234787.2 65680355 72558330 30596230.4 28644801.5 24566745.5 35779714.9 38864458.8 42481602.2 85361054.5 60509769.7 84501140.1 100664400.1 43808255.3 54099416.5 44231306.8 28781500.2 38500315.8 46820586.5 72215210 39124740.3 26533409.4 69276886.5 40306139.6 32612132.5 82934769.2 80802049.3 68112859.7 40213368.9 47621337 37857147.7 48416322.9 37138901.3 47042637.8 33513791.1 50175294.4 70497457.4 34259804.4 62507356.5 93769048.7 46773906.7 24135035.5 72779547.9 64579828.1 32479562.2 30931239.9 45379326.7 48282400 40313320.5 67710785.1 40948239 37900836.7 34806437.8 54422343.8 526.2918_37.8 C10827;C12177;C14225;C14898;C15069;C15278 Tomatine;Proansamitocin;Bisphenol B;44-Dihydroxy-22-diphenylbutane;22-Bis(4-hydroxyphenyl)butane;44a5678-Hexahydro-6-(p-hydroxyphenyl)-2(3H)-naphthalenone;44-(Butane-11-diyl)diphenol;11-Bis(4-hydroxyphenyl)butane;44-(2-Methylpropylidene)bisphenol;44-Isobutylidenediphenol M+H+NH4;M+2ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H Multiple InChIKey=REJLGAUYTKNVJM-UHFFFAOYNA-N;NA;NA;NA;NA;NA 526.2918 37.8 4;4;4;4;4;4 526.3774_39.2 75171942.2 103669126.6 115667694.7 123799373.7 46290498.8 51401390.2 76333996.8 63411968.8 70820029.6 66578438.6 58051886.5 59075441.2 56121955.5 58508227.8 55991952.8 75284366 63337875.8 51607439.7 65895889.5 77669244.5 58727263.4 56861715.9 75045750.3 57148257.6 90297531 122306951.3 122844206.7 57088969 56488310.5 68121896 63154262.6 75852132 84026812.1 56588959.1 77953169.9 86529074.3 44585979.7 74950296.9 74863938.7 76032216.7 75644496.8 90514471 54364432.6 80844793.9 66893758.2 45087552.8 77810691.6 69430240.5 119941744.3 113911298.4 120342132.6 115774574.2 115033764.4 118120431.2 72674569.9 48349910.4 55230090.4 51926542.7 46319542.4 48979683 89811773.2 48045681.2 38412194.7 61500085.1 75124382.9 60054025.8 90352857 64392490.9 54375108 65594330 72152391.6 79914400.2 58732728.5 58448313.4 121971893.3 110838672.3 52517043 69032512.5 58496859 71717664.7 96376772 51043990.7 78443026.8 55190846.9 75583724.1 68527020.2 66546277.6 74638807.1 65750847 63852762.6 88324637.4 89321812.8 67557153.8 63103580.7 48708919.4 80675582.2 81253016.6 112404021.6 115221947.4 105457340 104943942.4 113119130.5 115007925.5 57960680.4 66575057.8 56635293.1 63737671.2 66962342.5 73110817.7 65468884.4 56984172.2 64161966.3 50569265.6 62877424.9 66870937.6 72351909.3 62331370.6 62882826.7 79337725.9 81974209.3 103646952.4 69858528.3 86362355 125497407.9 59211968.5 92263550.6 47990430.8 79480679.5 58380457.1 64967624.4 72751349.7 71409136.3 71000288.5 57151721.7 49787966.3 57501695.3 63717363.4 23723982.1 83034771.7 77840249.5 77084000 66733873.6 98782908.8 77132734.3 74915540.1 105956189.9 128548932.1 121974134.4 105333930.1 114387196.4 138635980.6 112738799.6 71109553.1 42535722.2 56808532.8 66094986.5 57984400.2 58547013 56744130.8 73766903.2 72283216.5 77062370.1 38966729.2 47244444.6 73447793.6 79673081.7 67482233.7 44776224 70456271.4 66972674.9 63550117.2 50629880.8 62241716.1 118948623 111365538.5 68913522.9 70426878.7 83682923 81649596.8 74628145.6 61743322.7 70995170.3 47375886.8 64612526.1 75654011.5 55809057 88452731.9 55062681.2 83830064.8 75974366.1 77018049 31200972.4 80578891.6 78391002.6 79526510.7 80185903.5 124008788.7 84981480.5 108021378.8 105204424.9 116839623.7 114482960.2 68405785.1 56940351 72978234.5 67697212.5 43958844.3 63710447.7 67734422.5 45136838.3 69393003 90646781.1 73397665.8 78894490.7 75060627.2 59712864.6 62928156.3 48401224 57829911.2 66844847.5 82175701.5 60866765.9 122424136.1 108624632 45646692.5 62336089 80329941.9 74591884 44196501.5 75255128.5 48321453.8 89788623 61507216.2 30341076.2 47202730.9 64526785.5 60418489.8 73892231.3 69571750.9 82347032.8 89210593.4 90846798.6 74708101.7 113454549.8 115498879.5 106858583.7 86149588.5 526.3774_39.2 - - - - - 526.3774 39.2 4 526.4838_23.4 0 0 0 0 32028.5 43454.7 0 0 202845.1 161129.4 0 0 0 632897.3 0 538798.1 0 0 103812 148493.9 29903.5 0 0 0 0 0 0 0 0 0 0 0 123151.8 0 13762.4 0 447141.5 0 0 0 209310.1 118331.4 0 112649.6 601496.4 0 0 0 0 0 0 0 0 0 0 0 0 0 40615.2 0 617795.8 0 0 27652.6 187786.4 0 178113.2 0 42423.7 0 0 0 116079.7 0 0 0 7045.6 0 0 219871.8 0 129585.7 0 391972.2 222457.1 167911.9 0 0 120063.1 316435.1 115609.5 769641.8 0 0 170071.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169972.1 420145.6 415118.7 36595.4 0 0 0 0 155733.5 0 0 0 208347.9 338443.6 0 0 0 0 0 546.1 0 0 0 0 174294.5 0 96841.9 0 0 0 0 0 0 0 0 279925.1 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 41735.7 0 0 0 0 83367.1 0 0 114355.7 0 0 0 137646.6 0 0 0 0 0 0 0 0 0 0 0 117190 0 107191.6 0 0 0 0 0 0 0 0 0 0 0 0 0 430923.7 415143.8 120874.3 0 0 0 0 0 0 0 0 856510.1 0 0 0 0 0 0 0 0 119744.2 0 103153.7 0 0 0 0 0 0 526.4838_23.4 C16537;C16665 Pentadecanoic acid;Pentadecylic acid;n-Pentadecanoic acid;12-Methyltetradecanoic acid 2M+ACN+H;2M+ACN+H Multiple InChIKey=WQEPLUUGTLDZJY-UHFFFAOYSA-N;NA 526.4838 23.4 4;4 526.519_23.2 0 603973.3 0 0 236221.9 401499.8 297202.5 379168.4 545249.6 335825.8 397156.6 339019.9 450586.1 295359.9 402465.7 460610.5 381481.5 440635.2 415290.4 409413.9 320803.8 488072.4 527235.1 424538.2 442255.2 0 0 509281 489809.2 359824.1 278320.9 406176.8 291030.9 262202.3 399640.2 256826.4 340952.4 353691.2 397728 288368.4 537351.9 331836.3 290124 192295.1 345652.8 362642.3 245673.1 312064.4 0 0 0 249277.8 0 0 530012.2 403467.7 378520.8 495332.6 448075.4 341111.8 332981 466674.8 363770 565341.5 438755.8 521898 407352 357376.2 362682.7 372458.9 496921.5 318842.7 316774.5 286077.6 0 0 371436.1 320492.5 430195 294904.5 401068 360536.9 209478.2 518448.9 258731.4 245608.5 395480.9 216283.2 380815.1 398476 503993.9 326458.7 339775.8 398921.5 425385.6 329023.9 340330 0 0 182397.6 432386.3 0 0 314691.2 363590.5 420995.8 304535.6 473113.9 314865.3 262472.4 418887 355837 363576.8 383306.1 220831.2 348355.3 228933.9 313339.5 354287.4 302324.1 433422.2 283501.7 379322.4 0 349623.3 193595.6 0 226555.3 381102.8 264588.2 402584.2 353543.5 370746.5 386594.5 449087.4 600688.3 394928.4 0 380736.4 213552.9 282607.1 324060.1 306001.5 366133.6 419349.9 666231 0 0 0 226708.8 0 0 538796 480026.8 533386.3 365444 459527.2 375470.6 337887.2 369389.1 290772.8 625288.2 438741.4 337553.2 454230.3 577687.1 260911.2 422006.4 432623.9 414029.4 343378 411316.3 405415.5 0 0 347104.8 373062.6 279127.9 331036 428086.1 293732.2 240440.8 405077.7 329314.5 248837.7 266995.7 478683 346302 354951 327089.8 253856 402195.4 239826.5 361468.2 407712.1 339694.3 0 0 0 304865.8 0 0 360760.6 371913.5 329817.5 456432.1 388013.9 709968.6 391637.5 555817.8 408857.1 373998.4 331694.8 420557.2 380204.6 372948.9 361983.8 410539.7 381421.2 439486.6 340429.2 347555.6 0 0 441430.4 339487.9 231467.5 351283.3 264165.5 444863.3 338397.3 207316.8 368328.8 280561.1 0 291694.6 385116.9 248482.2 293538.1 356640.6 426309.6 334597.8 411009.4 0 0 0 136936.1 526.519_23.2 - - - - - 526.519 23.2 4 526.5414_59.1 0 3816224.8 1560233.7 1428969.2 1389749 505807.6 514670.6 0 3036293.3 905146.5 480115.8 0 0 1597250.8 0 0 481267.5 2460213.1 667990.3 511788.7 0 2237881.8 0 2704667.7 588078.6 1519059.9 1524833.6 488841.8 1692089.6 3635574.5 471012.9 1366563.3 0 0 18149061.1 0 839210.7 1372146.1 597402.3 1272133.2 0 497136.2 865355.6 884148.3 470689.5 1990666.9 4097405.5 2299461.4 1799740.3 1615865.2 2849495.9 1446309.9 795767.8 1125921.5 0 2007186.9 4387737.6 0 0 1423575.6 492072.6 7736979.2 6323255 106178.6 0 11439481.5 3124361.7 1038814.1 1117748.1 0 1504197.1 4030568.6 3287196.4 1284822.2 420002 424813.3 879651 9544067.7 844923.9 0 441419.6 8726629.8 1486488.3 3894877.7 0 2083867.3 947327.1 0 1581992.9 669308.7 0 0 151057 8509569 146940.3 2267967 1830107.2 719680.3 983443.1 1825773 2000760 981154 937147.6 245677.5 1735531.6 0 386935.2 1426421.9 8483582.6 15127608.7 537872.6 2435285.7 3910434.1 878765.8 1479790.1 1034984.5 1270991.3 2592064.9 1959669.7 0 528941.1 575448.4 1321640.4 953255.1 2654905.7 749510.9 2210827.6 156067.1 540223.5 626345.4 119313 119283.1 5494979.9 9795486.9 416861.2 0 6375574.8 0 136300.7 2294278.7 1151642.2 183345.7 146929.2 130315.3 1488416.9 1776966.3 910814.1 1205588.1 2084778.3 2954312.4 4369255.3 4731511.2 0 0 654978.6 0 0 0 0 431734.2 0 227767.5 7572506.5 0 1758309.6 680537.2 0 0 0 481478.2 0 0 1396933.7 1271267.4 3376941.5 839251.7 0 1140478.6 1086345.1 10759661.9 2293792.2 2101121.1 0 0 0 0 0 0 2144120.5 0 0 0 0 2828643.8 0 862051.4 1395278.3 1560304 3986030 3209826.5 1721393.3 1936411.6 0 896.9 11691691.2 0 3769224.4 1393211.9 300034.8 0 1916683.6 1103667 2749317.8 7183261.1 125362.5 998035.8 0 1901154.7 0 780039.8 0 6489.6 1441647.2 1919941.9 12692397.1 618208.9 1187553.6 1570792 0 1218710.9 610307.3 1777271.4 0 0 0 0 0 4501234.4 2578060.2 0 0 1460310.8 0 2284147.7 1776002.3 2626998.6 0 526.5414_59.1 - - - - - 526.5414 59.1 4 526.5947_56.8 0 3401832.1 2500737.3 2471152.1 0 7187377.5 0 0 0 0 0 0 0 738769.9 0 0 0 0 0 1013843.8 0 0 0 0 493912.9 1941153.8 2444265.8 1605651.7 1341894 0 0 0 0 0 720423.7 0 0 0 0 0 0 0 0 3764094.6 0 0 0 0 2622341.6 0 2651524.2 3859869.8 2205043.6 4978941.9 4149189.3 0 0 0 360549.1 0 131128.5 0 0 0 0 5437852.2 0 1025953.4 1021349.1 425762.9 0 0 0 0 2755677.5 2125489.9 0 0 0 0 0 0 744017.5 0 0 0 0 0 0 0 2629158.8 0 1672078.8 0 0 0 0 1636805.1 2572694.8 3001237.6 3727650.3 2335940.2 2933607.6 0 0 0 331513.3 0 0 802312.1 0 0 0 0 0 405368 0 0 0 0 0 0 543657.1 2957759.7 330009.1 0 3348638.3 0 0 0 0 0 564986.9 0 0 1197468.1 5273354.9 0 0 0 192954.2 0 0 0 357058.5 0 2699524.4 2906401.9 3405046.7 4302761.7 4068526.5 1780080.3 0 0 0 0 234808.5 253836.6 0 0 0 0 0 0 0 1025446.9 0 0 467618 0 0 0 0 2543974.5 2001922.8 160225.1 0 163242.8 0 3646334.4 0 2634683.1 0 0 0 0 0 0 51196 2065071.8 0 0 0 0 0 0 3204301.4 3937410.2 3003623.8 2069110 3262863.7 3197492.1 0 0 0 0 0 0 0 0 0 0 1687335.4 0 0 0 0 0 0 0 0 0 1007427 2808901.6 0 0 0 0 0 0 0 781289.6 0 0 0 0 0 0 2980888.8 673218 0 0 0 2739154.1 3036989.9 2979295.6 0 526.5947_56.8 - - - - - 526.5947 56.8 4 526.6836_56.1 0 8763225.6 8573887.2 7363528 1243364.8 2055378.1 2279266.1 0 4277117.9 1828518.6 3129408.7 0 1463505.4 2594748.8 0 1437417.3 2249082.9 1954416 3054836.5 2543678.8 2515694.2 2180998.6 2842837.8 0 4114324.2 6357204.4 10147982 5646081.5 4543606.9 2809855.2 2039706.1 3985142.4 3620383 1083751.4 3014006.8 2363524 0 3411000.5 2517651.3 1704917.7 0 1663200.1 2075410.7 0 1504205.8 0 0 1328457.8 8885783 8901925.1 11891405.1 12456249.2 6422891.7 5122490 0 1776558.7 2682372.2 741311.9 2604471.6 0 0 0 0 0 0 0 2067734 1556041.6 4077958 0 0 1973866.6 0 1264491.9 7312741.7 8222367.5 0 0 1211425.9 0 0 659292.2 0 1053970.4 1985370.6 2110443.5 1979284.2 0 1097793.6 3619647.1 2169522.3 0 4553435.5 1973322 0 0 4457184.8 7363008 6342985.1 9206203.2 11478433.5 7885578 9142367 3410418.5 2472811.9 823958.2 0 1437109.4 3185391.2 1675871.7 6015073.1 0 3724507.7 1622089.6 1994204.5 4648828.1 2578505.2 0 3074172.9 2350561 2270347.6 0 2423438.2 7955525 0 2150138 5123029.9 3257914.4 1536457.5 1286009.6 1774600.7 2043267.3 2678408.4 2763735.7 2785187.5 2042155.3 1743762.5 0 2735657.7 1596282.6 1652324.3 1027732.6 2384489.7 1577557.3 2389834.7 1738058.2 6663052 7022259.3 13338783.1 11386242.6 9642029.4 7326728.5 3759651.2 2319060.8 0 2398576.9 3787153.1 0 4662921.1 1584842 2165269 3799095 2783263.8 0 1423874.7 0 3050660.9 1571077.4 5123298.3 3837149.9 839562.8 2431963.6 3094734.8 5620663 11070280.5 0 0 955684.4 1961237.6 2052023.5 1546558 0 2747139.3 0 2792618.1 2313551.9 206554.6 2434591.9 1054673 2118150.7 1936721.5 5005732.8 1795239.2 2521405.3 2367020.6 1376766.9 5882358.7 7086586.3 10479898.2 10473923 5398935.7 8141711.4 0 2065624.9 2475881.6 3679088.5 4845096.1 401499.8 3466072.8 1075934.8 170807.3 2157475.6 4022314.4 3434109.2 0 1399972.7 0 0 2416085.6 3374997 4810706.2 1256190.1 8208422.1 9194688.7 0 3847896.6 2397928.7 3331140.7 0 1735728.9 1053385.1 4338517.7 874012.3 623039.7 0 1335111.7 2804215.7 1979541.7 10044508.3 1893470.7 2798891.7 2222221.7 1433853.1 8266946.2 8548573.8 4633675.8 0 526.6836_56.1 C18204;C18205 2245-Tetrabromodiphenyl ether;PBDE 49;BDE 49;2244-Tetrabromodiphenyl ether;PBDE 47;BDE 47 M+2Na-H;M+2Na-H Multiple NA;InChIKey=XYBSIYMGXVUVGY-UHFFFAOYSA-N 526.6836 56.1 4;4 526.7726_56.5 3091902.3 4272767.5 0 0 4181977.5 4903354.7 3482401 1292313.4 3812956.1 3945381.2 5887489.9 3431788.7 3051700.1 2574252.9 2433754.1 6225659.7 7221184.9 3748041 3524723.6 0 1355761.2 4652836.9 6870082.1 4164142.6 4297670.6 0 0 0 1261845.2 4857612.7 1376546.7 3492902.3 6559706.1 5297336.4 3097112.5 3168681 1491425.3 3650510.9 2979958 2166842.7 3231196.1 5877571.5 1841221.5 3156800.5 1276931.6 1830995.8 3435833.2 4266660.7 0 966294.2 3439508.7 0 0 0 0 7528105.2 3766873.2 2903876.6 6030607.5 968509.4 0 0 3296588.6 1102665.3 2402929.9 0 3988303.8 4497501.9 3633248.4 4339517.8 0 0 1749917.3 2604685.6 0 0 5511716 0 6956299.8 0 2097390.8 2022574.8 1144983.5 1790506 3143290.5 0 3831775.5 4847494.7 4531056.1 4126420.7 0 4365298.3 0 5644466.8 3294308.8 3856687.1 1485559.1 2258772.9 2902953.4 4464914.8 3992234.6 1610756.1 2215507.6 3059845.1 6348630.5 3666809.5 0 2120275.9 7195660.1 2560707.1 3598823.3 0 2644636.2 0 3772972.7 3298514.2 5733040.2 1376779.9 3084540.8 4872322 3072250.1 0 3500980.4 0 0 3336251.5 0 1241311.3 2288442.4 1796105.8 4465366.5 0 2210688.8 1902256 3777200.6 2825677.4 1161211.3 0 0 0 3914932.1 2289489.5 0 2486929.9 0 0 0 0 6346654.5 4622042.4 0 4653155.5 0 2027783.1 3347731.1 2123163.5 6222385.3 0 2265372.8 5756138.6 2602970 2051450.5 6030818.1 4406183.3 4142205.3 0 2805430.7 1628871.7 0 4999407.8 2521261 0 0 0 1740811.3 0 5761991.5 0 0 0 0 0 3473798.8 1952210.3 0 2466957.1 0 4367906.8 1999300 6285547.9 0 1619947.9 1676806.1 0 4879912.8 3437772.8 0 1181164.8 5880742.5 4479296.9 0 0 3313745.1 6282179.4 0 0 0 0 0 5921171.1 5423576.4 4943849.5 0 0 0 0 1442988 2078535.9 4635926.3 3895535.1 1438161.6 4963436.6 0 0 5097294.8 0 3146594.1 1553704.8 3952411.5 3430797.7 3911327.7 0 2891935 563138.4 0 2977337.1 2956615.5 0 6914017.9 0 0 5642184.4 1539573.6 0 0 4550212.3 3404178.3 526.7726_56.5 - - - - - 526.7726 56.5 4 526.7896_59.2 0 3824556.9 6935309.8 7310753.7 2256021.5 4072244.1 4372910.3 5659888 6274416.1 3555033.6 6550674.2 5522466.6 3016140.6 4179505.2 5468663.4 4784857.8 4978243.8 4344422.6 4607542.5 5071661.2 3758888.4 4341985.5 3068472.8 2713611.5 3268978.6 7405500.9 5714122.1 9304344.1 5395317.7 4127698.6 4752241.6 4067392.1 6020477.1 4393803.2 4170331.2 4796838 4709233 2956752.2 5397182.5 3178120.9 2567746 4617362 4286097.8 3277361.8 2621806.9 4115967.2 3077058.8 3512560 7431348 5606387.8 0 4474911.5 7408708 9710672.9 3334824.6 3609160 4061182.5 4433954.9 0 3786194.5 3352701.2 3263645 5043656.7 3495538.5 3409310.3 3451946.6 3492328.8 5555027.2 3526391.6 3439960.5 3233882.9 5328002.2 3689645.8 3962875.2 6604137.4 7394182 4249387.7 4609468.9 5403238.3 4487741.5 3196607.5 3033863.5 3123323.5 4560943.1 3186144.4 5255329.7 3463356.2 4462337.1 4453362.5 5323447.3 4257449.8 4063194.2 7901866.4 0 4794829.5 4732210.1 4285970.9 7910899.2 5108712 0 4202512.6 7083089.2 8906193.1 4284398.1 3321282.2 3543444.1 4455082 3726068.3 3995942.7 2891198.6 3456761 4326741.2 3930524.3 4577044 3678150.6 3291048.2 4432411.2 4221413.3 4489960.9 4300333.6 3486128.6 4044984.6 3741367.2 6894166.1 5660442.5 3699945 4877700.4 4507901.4 4538755.1 4326766 5137796 4975612.7 3803548 3973632.5 4640625.8 3512288.4 4784174.8 0 4897901.2 4137638.6 4915182.9 2722457.9 5334261.8 3118737.4 5468184.7 3163173.2 7708494.9 8922220.3 8896535.9 0 9959230.3 0 5148646.4 5225939.5 3552254.7 4864135.6 4249806.4 5222808.3 4147278.9 3781946.6 2815388.6 3707683.4 4171352.8 3440651.7 3727782 4669657.7 3364515.7 4300392.4 6139396.5 4233541.1 4050444.8 4443893.6 4911950.9 10228530.7 3324350 4227496.4 3736292.5 5515373.6 5008539.9 3086246.8 5160042.5 4423847.4 4821000.2 3495850.9 6151669.3 4188832 4725634 4932463.5 4038902.4 4528382.2 4904711.4 4003996.7 3083506.7 5037791 4975406.1 4135708.2 7451388 7154969 3742519.9 0 5958921.7 7266269.4 4262563.3 4826702.6 5068571.6 3917668.6 4407683.1 5475289.1 6536680.2 1857097.9 2124689.3 2194494.8 5833599.3 4983081.7 5862725.5 4211176.1 4256169.2 2434358.3 0 5120750.1 2806737.4 4525023.2 5443804.2 5752224 3934685.6 4922760.7 4530144.1 4385445.7 4208610.2 3657024.6 3513675.9 7936289.5 4488152.7 4641470.7 0 3710944.2 3906777.8 5851800.3 5387946.3 5349790.8 6366944.5 4745359.9 4132664.1 6099038.3 5821378.2 0 1445435.2 526.7896_59.2 C07549 Doxacurium M+H+NH4 Unique InChIKey=GBLRQXKSCRCLBZ-UHFFFAOYSA-N 526.7896 59.2 4 527.0463_59.8 24394133.5 10085616.3 16395310.9 18231712.3 14858448 11924466.9 9092119.6 8004144.1 13313326.7 17264313.4 7001415.7 10216482 12871487.9 9877742 7748314.8 9678050.8 12292142.3 12243998.8 14584253.6 12468971.4 15275919.8 9695346 8107948.9 10864385.4 11389673.4 12259911.1 12997271.6 12058827 16258165.1 11722995.3 13339734.7 9617949.2 18002839 7831359 17209504.8 7948944.3 16144228.7 9939462.2 10872435.4 15759909.3 19615803.1 14840735.1 15276015.6 17096025.9 16135515.7 14222585.5 25815605.6 23693482.9 14278296.1 13866758 18473998.2 14078067.2 16846721.4 18116308.5 13612708 16497687.6 14299267.8 21775850.8 8480517.9 8924511.2 18742461 5315434.2 15186541.2 7709878.6 9485355 15482266.5 14981311.2 12499696.1 13070320.9 13251683.1 12554719.5 16375070.5 17180125.3 12704558.3 15843647.6 17404867.1 11737356.1 10772372.5 22705307.1 13446133.8 22328681.7 6572536.2 22865605.4 8565695.8 10214128.9 15376307.3 14467023.3 10261409.7 15470380.8 9367761.4 10018935.5 10870725.1 19756518.9 9175582.3 14180300.6 12201542.8 18640676.3 12956275.2 13617470.1 8341462.7 9839507.1 13649611.2 13582875.7 5875540.4 19427023.7 16112161.7 17271772.8 19577706 12964816.7 15829721 11675696.1 6282416.8 14138286.1 13516824.9 22762652.9 12913373.1 14694123.3 9622331.5 8698359.6 12141848.7 11650826.6 14742017.6 14980660.1 14886488.5 14457298.5 15354478.3 23759517.4 12305951 7714224.6 12339967.1 9671511.8 14877488.6 20962186.8 16583044.6 16160124.7 11606401.8 7595706.1 11935607.9 6100528.8 16838581.2 12218283.6 15448884.4 11389363.9 10157906.4 19299783.5 8381943.7 20862438.3 20430371.8 12421327.5 11062022 16724271.2 9345305 3846155.4 11572358.3 15007770.4 3521705.5 14725209.6 7279456.6 19871638.1 15338686.5 15308548.9 16741576.7 13888196 16505821.4 12717610.3 18732782.8 18253633.8 17111470.7 7326611.9 10660986.5 13394008.3 12602973.9 13401484.7 15391512.8 10827592.7 11868980.2 20913245.6 7938818.9 15167597.6 19068063.4 16951328.8 14254210.9 12798231.9 16309432.4 11498062.1 17084763.6 9002360.4 15922198.4 9761696.1 15042600.3 16006722.8 10007131.1 22585575.3 14088996.7 15263661.5 9786627.1 19666339.1 19336249.4 6040660.6 8423518.9 15060548.3 14640636.5 13199937.6 3396499 11113813.3 7249804.3 10680661.2 12927570.5 10277664.6 17960360.1 18642729.2 12267115.1 20758892 12173904.1 14944616.1 12563549.1 12674305.7 12202993 18924037.6 16489616.6 19385177.5 16565975.1 18932472.2 16531500.2 16086161.1 17850970.9 15275560.6 7228770.5 9011688.1 16520188.2 10558821.9 22712918.6 11990487.4 11226478 11036829.2 16299892.5 14634336.4 12945248.8 16887282.8 17954758.2 5841930.3 15703484.8 9496893.7 13477164.1 12310602 5854053 17149333.6 527.0463_59.8 C16616 6-Mercaptopurine ribonucleoside 5-diphosphate;6-Thioinosine-5-diphosphate M+2ACN+H Unique InChIKey=MHJZYMCYLFGDRD-KQYNXXCUSA-N 527.0463 59.8 4 527.0573_52 3889789 0 0 0 0 0 0 0 4410048.1 0 3369939.4 0 0 2437929.3 1890260.6 2337598.4 3825775.6 2063800.9 5932370.7 2428887.6 0 6378502.8 0 0 0 0 0 5457223.3 8239840.2 0 4695961.7 0 0 0 0 2052832.4 0 0 0 0 0 0 0 1528801 0 0 0 0 0 0 0 0 0 0 2537015.5 0 0 0 0 0 0 3865516.1 0 2231715.5 5785637.4 2602386.8 0 0 1634485.8 0 0 800230.8 0 0 0 0 0 2447742.5 0 0 0 0 0 0 0 0 0 0 0 0 7189194.5 3332776.7 0 0 0 8694754.2 0 0 0 0 0 0 0 0 0 0 0 0 0 2239617.8 0 5779202.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2408350 8246771.8 0 2176095.6 0 6127687.7 0 0 0 0 0 0 3165856.4 0 0 1417126.4 0 1874643 0 0 0 0 0 0 6206269.6 0 0 676271.7 0 3839863.7 3462146.1 0 0 0 0 0 7116167.4 0 0 0 0 0 0 0 0 0 0 0 0 4984418.2 0 0 0 0 0 0 2659071.5 0 4957878.3 0 4789575.2 0 0 0 5065844.2 2007143.1 10375640.5 1787797.1 0 0 0 0 0 0 0 4871565.8 0 0 0 0 0 8254314.2 0 7423176.1 0 7462136.1 0 0 953234 8187293.1 0 0 0 0 0 0 2138129.2 0 0 0 0 0 3677473.4 0 0 0 0 0 0 0 3902986.6 0 0 0 5531089.2 0 5992492.3 0 0 527.0573_52 C13756 Dicloxacillin sodium;Dicloxacillin sodium monohydrate M+NH4 Unique NA 527.0573 52 4 527.1412_77.8 7824941.6 2735419.7 5192128 4876864.6 7629386.9 7843254.5 7674563.5 8306079.5 8282492.4 1219004.1 7814319.5 8996956.7 9233624.2 8098610.6 9256479.8 9563750.5 7769667.7 9430808.4 8006592.3 9638702.3 7857780.5 7850419.7 7163752 8082191.6 8643559.6 3983292.7 3739754.1 7405674.5 7194237.4 5688346.7 8188003.6 7114169.1 7904578.3 7532519.5 10847584.1 8052891.2 8572704.4 8523008.7 9010576.9 9001595.3 9787540.4 7042827.9 8695514.2 7423767.4 7607629.4 7955225.1 8281583.4 6527907.9 4341557.1 4165865.2 2990643.2 2940500.6 2923140.2 2405779.9 8033786.7 8917413.9 10455635.7 6414412.5 8052497.5 7625911.7 7541420.5 7072263.7 6976191.9 7965807.3 7371279.1 10240163.9 6273391.9 7421415.1 8161390 8172272.9 6920102.9 7740495.2 8006018.4 7087116.6 5668661.2 3855963.2 8320354.3 8001850.6 7269092.5 7520222.1 7821653.6 8063795.2 12775514.5 10773735.9 8300273.7 6028846.4 7894111.2 8001878.5 8860743.2 7615908.6 9295807.2 8444004.3 7575947.5 7958718.5 8047381.1 7413945.2 4960402.7 4484154.8 4494139.3 3855525.8 4496290.1 4759464.2 4933805.3 7873929.4 8574340 7527150.2 7527094.2 6929539 7474241.3 7353038.8 8090754.1 8880611.1 8287057.5 7424753.4 7297949.9 7216915.2 7695718 7363267 7341925.5 7535541.2 6505804.2 8070387.2 8937858.2 5204771.2 8697656.8 6576076.3 19388965.6 7240559.7 7311875.6 6715047 7858775.3 7155655.7 8118235 8204256.7 7905288.9 7102369.8 8092333.9 0 7269381 8164426.5 8291646.5 7796057.5 6754667.5 8005737.4 8141997 8923384.1 5670704.2 6184748.6 4103606.3 2515687 4036680.6 1954473.1 7557486.4 7605557.4 9595157.5 7950671 7672409.9 7367462.3 6478795 8265332 7695342.9 6876674.4 8260464.9 8922202 9013492.2 12138662.7 7879730.4 7956662.5 8081168.6 8212838 8752855.3 8938287.8 8734294.1 4306672.1 2898962.7 8819417.5 8777874.8 7803177.1 7926450.5 6683712.1 8616786.8 7840529.7 9116787.6 8992177.8 7100629.3 8214984.8 7992057.6 8473727.6 8260044 8554899.5 8362749.8 9125202 7658867.5 5304420.1 7637492.8 7649534.8 5915806.4 6387923.4 2471010.4 2712476.3 4046608 3579327.3 8217623.1 8898441.8 7901739.8 8420112.4 7029062.2 8042133.4 5099842.9 8323318.9 7070716.7 7719831.8 6131500.4 8033575.6 7544903.5 7574713.7 7867757.6 8765691.3 8444582.1 8580820.7 8483883.8 7349628.6 3525266.3 3825347.6 8896865.5 7519037.4 8690044.2 9568870.1 8265667.8 7159595.6 8517536.9 10059811.8 9190995.3 8246429.6 0 8616076.4 12206100.4 8341613.3 8377633.4 8393250.5 8421216.2 7297019.4 8640717.7 4563988.5 3993519.6 3324007.3 8521241.9 527.1412_77.8 C12141 Peonidin 3-O-glucoside;Peonidin-3-glucoside M+ACN+Na Unique InChIKey=ZZWPMFROUHHAKY-OUUKCGNVSA-O 527.1412 77.8 4 527.2953_37.8 11085819.1 7153906.2 11196772.1 12341114.6 9653758.8 15327070.8 11614448 18855676 11099269.1 29793972.5 14958787.7 14801261.4 20104976.6 16221882 21126085.9 31858462.9 15202669.5 12472211.1 12964400.7 18999887 13033355.2 17974836.9 11600161.6 16580110.7 12539090.1 11543073.8 12554821.4 11249066 18709016.2 15590245.1 16644639 18407273 15455482.2 17856600 15025014.9 15087165.3 12861167.3 14015767.7 13146613.2 24892883.3 9796567.8 14697337.7 20040701.1 19232330.2 28087559 15014680.7 25434689 9803416.1 12825393.7 12519382.5 9125574.3 9916719.1 13486846.5 13200242.1 16220874.3 28924543.9 13467460.8 15838032.4 13671787.9 10634531.5 12423964 11327707.3 31487672.8 21371807.5 15231002.1 13620421.2 22008862.5 12424837.5 13873408.7 22915424.2 7249281.9 12443657.5 10245505.8 12883007.9 12515579.6 13958850.5 12428837.8 13087633.1 15586447.7 14611824.7 13369055.7 15549808.1 21428889.9 10946344.6 17749564.5 22527135.7 14939898.8 28826631.2 11086931.6 21518798.2 16706953.7 11453474 15694358.8 17089686.2 12633134.8 17201905.7 16065694.9 12845841.1 13536323.2 8245212.3 7804740.1 13352080.4 13877787.2 16047417.3 19133238.4 17672163.5 16334771.8 14666042.1 9950953.4 17988157.4 19945575.8 14762524.6 20092849.6 22798901.9 20437780.6 19364140.1 16790086.5 11974365.2 16067819 13980886 16390242.8 14818670.9 16894340.2 11870354.3 28683584.6 27639987 24493642.4 11058096.4 18735946.8 17247414 7381600.1 13107234.8 14704424.2 17308094.8 8529866.2 12815510.7 14282812.4 9828237.7 13583536.8 9290818.5 15741627.9 21073355.2 17004144.5 16396162.2 12755170.7 20292015.2 8601250 9802177.5 5226642.5 8749024.7 12276017.6 11440367.7 16747530.9 18527199.7 11456780.1 20899027 15619562.1 16845891.2 13918180.2 15441466.3 12570439.5 11741782.4 16357399.2 11882139.2 28615383 15611682.6 15288757.6 11282861.3 11544722.8 14347962.7 12044868.1 14570093.1 14642350 11294001.8 9925927.8 29536513 13488035.3 18520051.9 23058807.6 21543434.1 11805057.4 12320087.5 14224237.3 27553195.2 17872384.6 18375103.2 20283204.1 22154377.6 26172116.5 19042610.5 10787401.6 14973275.6 15450629.7 18035694.8 20517016 22435301.7 11116303.6 8452177.4 7568326.2 12052178.9 14191765.9 12793186.5 24910910.9 19193707.6 25511817.4 30017164.8 12741666.3 13958486.7 14351243.4 8728432.2 12034299.1 13955066.7 22329490.4 12279273.2 9032763.3 21780733.3 13682476.4 7840881.2 21124155.5 23229043.5 20176776.6 12332498.3 14589352.6 13086840.9 14452741.4 11159753.2 14905677 10424687.9 14953401 21289505.5 11737282.6 18986814.1 27812018.2 14030624.1 6331290.5 21247779.1 19875711.9 11485174.3 10043513.8 14061286 14112796.9 13429117.9 20543761.7 12001436.5 12629571.4 11113258.7 16283727.7 527.2953_37.8 - - - - - 527.2953 37.8 4 527.3791_39.2 8919211.6 15223852.9 15591723.6 17069348.7 6505093.2 7000754.9 9558157.5 8927976.9 9500864.9 6891802.1 5358015.1 9064115 7513392.5 7454354.3 4946747.3 9700750.5 7983107.6 6995562.2 7544958.1 9964742.5 7428913.3 6923478.6 9963357.7 7109856 9933124.2 17996444.4 17981925.2 4283408 6675315.5 7175529.3 7302451.2 10682493.1 11404442.2 7235382.2 8628758 11747017.1 7331234 9334488.4 8970384.9 10067644.9 9141122.8 14142035.4 7019425 10294431.8 8311610.2 2653038.6 12128320.9 10484739.3 17264920.3 15757068.3 16684921.7 14810084.9 15478780.3 17157851.7 7243834 7481424 6551700 4753790.6 5495867.4 5990979 10378077.3 7282013.4 7322356.7 7948076 10947907.5 9757407.8 19703300.6 9084660 5116507.7 6247976.4 7175729.3 9547809.7 7864945.2 6265630.2 15732373.1 16039703.7 8618677.7 5662019.1 9491800 8742836.3 10656771.5 14931848.6 10359189.6 6546532.9 7445493.9 11937279.8 7964390.9 9568301.8 9734282 7060786.3 9306643.4 10218100.5 8051937 7346659.6 4721311.8 9310852.4 9554078.6 15585146.1 16030892.2 13919100.1 14622485 17411023.1 16494402.7 5929693.8 8504538.8 7985403.4 7960327.3 8892150.7 9760300.2 6087383.3 6001545.2 6568231.5 4371668.2 6817478.3 7730175.7 8608624.6 6600413.7 6822520.9 10277216.5 10712315.2 13385594.1 7529187.3 11144913.1 17725532.7 10006653.9 12819412 8200288.7 9957054.4 7688721.5 8360376.6 8318360.1 8448855.7 9341405.9 4350533.2 5807896.9 11212667.5 8065802.2 5145549.7 11282474.9 9806218.9 6683274.5 8424533.7 12978376.1 9290626.4 10476047.5 13578693.4 18478439.5 17789157.4 14296795.5 17129868.8 19604451.6 16073167.4 13310305.3 9013153.2 6245709.2 9129468.8 7436832.6 6100268.7 4904204.9 10122627.5 6786102.2 9176122 8947182.7 6276209.8 9769597.9 9001616.1 6034335.7 5527423.9 5044545 8338421.1 7072694.7 0 7723820.2 17223414.3 17122906.5 8651311.8 8408981.8 9366451.1 10448921.3 9824505.4 5776838.7 7518318.1 5398348.6 8701416.2 8893342.7 5563049.6 9904920.8 5837958.4 10784680.4 9420679.3 9215467.3 6787194.6 7693443.3 10637593.3 10097199.7 10097205.2 17595195.3 11162932 16408655.3 13628247.2 15734727.2 15606884.9 8576716.8 2864970.8 7573573.4 7865285 6558575 14132742.9 7532327.2 19905739.7 12716839.1 10719980.6 9128555.1 8858322.2 9837220.2 7555967.7 12619079.5 5286326.1 6468442.7 10598011.1 12555190.8 7426395.4 15718369.3 14799702.9 2633285.3 7392224.6 9349657 8807293.7 4999004.8 9242324.8 6545521.2 9708492.9 7635995.7 5377570.3 5975777.5 7824981.4 7002377.9 8427796.8 4001703.8 9843784.5 13083533.7 11906443.2 8920425.7 14327673.7 15738240.4 13256502.2 10438670.2 527.3791_39.2 C07153;C09851;C09864;C09943;C18949 Tramadol;Annofoline;(15R)-5beta-Hydroxy-15-methyllycopodan-8-one;Fawcettimine;Dendrobine;Butacarb 2M+H;2M+H;2M+H;2M+H;2M+H Multiple InChIKey=TVYLLZQTGLZFBW-ZBFHGGJFSA-N;NA;NA;NA;NA 527.3791 39.2 4;4;4;4;4 527.5227_23 0 40613.6 0 0 473760.7 106289.8 62494.8 0 137240.7 125581.3 772994.1 0 174188.9 0 82640.1 260952.6 342090.9 32149.5 66464.6 0 95944.4 42734.7 192185.6 247944.9 249800.3 0 0 250647.3 58647 87223.8 0 140093.6 35780.9 38872.7 146701.4 38942.4 80385.4 12210.6 0 20102.5 244063.7 0 93175.9 24103.9 78003.7 0 947166.1 0 0 0 0 32066.1 0 0 91355.8 30906.8 56772.8 124696 62446.7 522407.9 39780.8 91151.2 59930.5 306407 98400.4 99080.1 78112.5 121099.4 35283.9 33017.6 92950.5 355885.4 92747.5 1557838.5 0 0 66673.5 59913.4 51865.1 466613.9 70111.3 0 12323.2 26425.2 203310.1 40307.5 93065.7 20118 85260.4 31881.2 55230.7 47020 137311.7 54265 60399.8 0 43963.3 0 0 0 0 0 0 80480.3 38412.7 110594.2 41004.4 93041.9 304025.7 44104.3 126222.9 150707 46063.8 1576253.4 308155.3 49878.5 216972 42521.4 49285.2 42822.3 74395.9 0 66666.2 0 55754.4 31600.5 0 34805.6 54859.1 32339.1 356718 48263.5 53874.9 118353.1 0 81910.5 93334.7 0 399526.1 40008.9 0 40983.1 60426.5 47605.7 55613.4 94891.6 0 0 0 0 0 0 102730.2 88690 1117463.1 193058.9 105360 54624.4 422663.9 67431.8 51084 47056.3 58290.5 72817 69678.9 88392.3 55300.5 61490.3 0 64976.2 37665.6 91271.6 67589.8 0 0 266032.6 59565.4 29061.5 256632.4 44376.3 0 27509 97398.2 213687.1 0 0 0 32336.5 68133.4 1208203.8 32547.4 46067.1 0 0 261616 0 0 0 0 1960.9 0 0 78124.3 0 474016.2 624543.2 70120.2 736588.9 0 98204 751003.9 25511.3 0 6022.1 191191.3 0 22942.5 2997.9 43470.9 53335.4 0 0 0 0 0 0 1889.6 114100.4 0 57724.5 180720.3 846108.6 23126.2 134200.6 0 0 33896.8 0 3549.5 30955.1 91812.6 72058.9 82995 0 0 0 0 527.5227_23 - - - - - 527.5227 23 4 527.8795_65.7 3610259.4 5475261.7 5731015.6 4015033.4 2676315.5 4676201.7 3254348.1 3786644.6 6649870 4658734.9 4845055.4 2514539.6 2533544.9 4636572.8 4797136.1 2886718.9 4127369 3156237.7 5859396.9 4283481.2 3023780.7 3753367 5759848.8 5016035.3 5000620.8 6009974.3 5641919.7 4997399.6 3891433.6 6742197.3 4990972.3 3570558.9 5513125.3 5260519.8 3930712.6 6197348.4 7420897.8 2741076.9 4033296.7 4821307 1967694.9 4092326.9 5686256.4 3257059.1 2748222.1 3889163.5 3177332.1 1718400.2 4123475 3876254.4 3204446.4 5040667.5 4322385.9 5226166.4 3476053.4 7509384.1 4536578.2 4755220.4 3685800.4 2239380.6 4037529.9 4141281.5 3861422.5 2515677.8 2513564.1 5874112.9 4951082.8 5969392.1 3426896.4 4564695.1 5646290.2 4951284.3 4288205.8 7085498.4 4249447.8 6141080.3 1646703.5 4827582.9 4346127.6 2404577.6 1782702.1 5054265.7 4525433.3 2604172.2 5442719.7 2921479.4 3994884.3 3583171.6 4427221.2 4321199.2 4381770 4244763 4537330.2 3612439.2 4899102 3738260.2 5950658.5 2730660.9 5375699.7 3108209.5 2444318.8 5973799.4 7635123.6 3774884 6997827.5 5518816.8 4731041.5 3870707.1 4048824.6 4819644.8 2298754.4 3618211.2 4327749.5 3541320.9 3988669.5 2893963.7 5154232.5 5139272.9 3935322.7 2693629 4262202.9 4981361.1 3933857.9 2982375.2 3695579.8 5235745.7 5585418.5 3112806.4 5427383.9 4775713.6 3676383.9 6217334 4831018.1 3588120.4 3796683.6 5018551.6 3603787.1 2226102.9 4052891.2 2219153.5 4281988.1 5929724.7 3981152.2 4004283.2 5525313.9 3589878.3 2387440.3 2842276.3 3849653.9 3291533.7 4382341.8 2457147.5 1552371.5 3736914.8 3681960.4 5238972.9 3416815.3 4607720.3 3959419.6 2219345.8 2554134.2 4702900.4 4353906 4750239.4 6567836 6519441.1 3938453.4 4573233.3 4878544.2 4025320 4916872.1 5634598.7 3820266.2 5798194.2 2731818.9 1849305.5 5201591.3 3089294.2 3228503.4 5336551.5 5098715.7 4186361.6 5457518.4 0 4650828.6 5966890.9 2609124.7 4251787.2 5095803 2181877.1 2666935.6 3040183.7 2943544.8 5618807.2 4991496.9 5567405 5465594.9 3158597.8 4570892 2328588.4 4254094 3224607.9 5819183.4 5480364.6 4963636.9 3980608.4 6454986.5 4045100.4 4783824.5 4060681.3 3442332.6 5658167.8 5733553.1 5497249.9 5034897.3 3950250.5 5690477 5396774.7 5429508.3 6650773.1 4367225.2 1713217 3563426.7 3580785.9 3077071.8 5378151.6 4795767.6 3205867.2 3605881.4 2787462.2 4947199.2 2490690.1 3864365.5 3974040.4 2798277.3 4419442.4 3762829 4365472.8 6588412.6 4621564.2 2577017.8 2426465.2 5804238.6 0 4230998.2 3883291.7 1706426.4 527.8795_65.7 - - - - - 527.8795 65.7 4 527.9275_67.7 0 0 0 0 5291487.3 0 4216172.4 3322003.1 0 3760116.6 0 6199178.3 6409401.1 0 0 5303286.7 2835271.4 3462189.4 3927771.4 2664068.5 4976448 2515565 3226106.6 4574936.1 3138445.2 0 0 0 3781741.5 0 3219775.9 2050137.9 0 3103614.9 5700448.8 2508695 0 5886708.5 4327336 3918149.3 7010994.8 4386930.7 0 4346820.9 3972829.1 4516303.2 4257604.8 6252969.8 2461873.6 3537757.2 2426762.8 1964836.4 0 0 3003422.7 2867482.9 3721920.8 2936888.3 4030099.2 5248443.1 3795241.9 2199794.1 2812222.7 4040392.4 3541275 4852274.3 3817874.1 3763874.4 5372932.2 6278894.6 3964285.9 3164413.5 4951755.2 3915486.6 2943612.6 0 7791557.9 5130662.1 5117193.1 5670046.9 5754137.8 4286492.3 6823144.6 3292547.4 3870692.2 3577654.1 5251329.4 5493483.1 3235323.6 4802233.7 4462979.6 3620780.4 3419941 5348437.4 2760436.8 5640317.9 3447009 2977044.4 0 2060767.9 2930730.8 0 0 7553310.4 6288730.5 3039328.4 4793545.7 4458627.4 3811049.4 4577053.5 5348358.2 4074886.5 4276874.3 5028070.7 4531469.5 6638611.2 3504251.3 3294617.6 4185053.9 4984151.1 3612055.3 2534604.4 3351138.7 1829690.6 7018455.8 3651029.8 5697887.2 4272024.5 2724134.6 3602970.7 3133190.1 3287770 4243829.8 5777491.9 4701193.4 3964697.7 4698037.4 0 2839418.5 6208532.4 3976634.9 4980135.2 4142752.7 2963049.5 3885962.2 2160059.6 3322012.9 3475914.8 4751595.8 2332908.9 4289935.1 3437275.5 0 3983787.5 3513530.6 4498295.7 3991768.1 2785266.8 3019801.7 7236043.1 4114635.7 3110442.1 4254282.5 4177217.9 2172752 6848985 3419907 2740028 2664700.7 4157590.2 5197613.7 4868671.9 4611268.6 4396002.7 3373146.6 5548619.9 3834323.3 5443292.7 4303629.2 5170471.3 3253008.5 6436841 3801443.5 5500096.3 5056151.2 2525937.1 6523899 4113536.5 5838509.3 4961147.9 5349297 4644460.1 5762105.3 2742752.8 4910018.1 5620576.8 3872221 3088994.1 2213335.1 2316053.6 2037150 2707969.8 5793731.9 4528403.1 4447867.7 4993836.1 4414307.6 2861266.4 4462962 3757784.6 5562227.7 5573031.2 5019168.9 2512637.2 2632039.4 6708640.7 3692330.5 4436740.9 4884760.2 5833472.6 4771675.5 4099377.3 2656520.9 3872402.8 2751002.9 4143669.2 3830315.5 3547707.4 3989894.1 5778322.5 4167321.9 7190373.6 6812056.8 3682911.2 0 5948233.1 4554178.7 3790843.6 4603487.2 3993446.5 6034545.2 3815018.8 5477013.2 4080158.7 3557342.8 2137489.1 6033659.5 527.9275_67.7 - - - - - 527.9275 67.7 4 528.0292_69.2 0 0 0 0 0 0 14886.5 0 0 2080075.5 148916.6 0 3040912.5 225079.4 1223962.7 1872535.8 0 0 424406.5 242371.2 0 0 1147349.4 0 0 0 0 0 0 0 462100.5 269482.3 0 0 0 0 0 0 411830.8 0 0 0 2906889.6 2468652.3 0 1408616.1 0 0 0 0 0 183538.4 210633.4 234005.4 845070.4 661962.1 594891.2 2165594.1 321087.8 0 0 0 748016.8 0 1264865.3 578140.5 0 226955.6 2234368.5 4347604.1 0 0 0 0 244778.9 197738.5 198068.4 641732.7 346526.9 2153646.2 0 579144.8 0 1591736.2 470018 2435797 0 0 3992585.2 176438.3 446307.2 0 0 543475.7 0 0 0 204923.8 175767.9 233840.9 217848.7 167705.7 114384.1 366328.1 0 3333361.6 258748.3 0 0 604319.1 917851.9 0 899649.6 1035173 0 0 0 0 0 0 0 0 0 1082671.1 322003.7 0 0 413190.8 0 0 0 0 0 0 3950771 2314028.3 497090.6 0 1045370.8 0 0 0 0 0 0 461598.6 0 0 168454.6 495062.6 93174.7 0 0 1240907.6 0 0 0 0 3081953.4 0 0 0 0 0 346356.5 0 0 0 489231.7 490741.4 397970.5 0 1501407.3 1333402 0 2352829.1 0 310475.6 0 4438296.3 0 0 1751958.9 0 0 0 0 0 1120847.9 0 0 519823.7 0 0 182885.9 0 0 0 292197.5 149146.8 55313.2 211201.2 138749.1 131824.9 2979146.5 701123.2 3342026.2 995103.8 667789.5 0 2895039.2 0 0 537772.9 0 329145.5 564227.2 1414143.8 0 1862598 0 2533302.4 199196.1 62707.4 404320.9 413396.6 0 0 678420.1 0 726274.4 0 0 0 0 0 0 0 0 2375605.1 440118 293620 2898337.6 674475.4 70741.2 33914.7 0 528.0292_69.2 - - - - - 528.0292 69.2 4 528.0411_60.6 2846842.6 0 1188041.5 1192952 1062382.9 0 0 0 0 0 0 0 0 0 2883629.6 0 0 0 0 0 1834845.8 0 0 0 1411762 0 0 0 0 0 4302365.2 0 0 0 0 0 995994.9 0 0 999461.3 908636.3 216597.2 4521287 459982.3 2524459.5 0 2666900.4 3874084.5 587574 708505.1 1611624.9 509653.6 0 1312261.7 790815.2 496422.5 547676.9 3890973.7 0 3983257.5 3095489.5 0 0 0 0 0 2149472.2 0 0 4361192.7 0 3411168.9 1054658.5 683842.4 975146.1 1064842.6 379152.9 0 0 0 0 0 2136283.1 0 0 2044672.1 3353915.3 0 3846594.1 349400.4 0 1605313.8 2299515.4 0 3102496.3 0 1317599.1 697733.9 1064203.4 315246.6 0 1988108.3 3477711.7 0 5618222.2 0 1608741 1849389.2 1519839.3 0 0 0 0 0 0 1831796.8 1696465.2 0 0 2952870.3 0 0 1936684.4 365809.6 790760.8 1151145.6 0 0 0 0 0 701563.6 2268442.8 5565267.4 2540324.1 0 0 0 0 1564371.8 0 2462871.5 0 1713756.9 1385574.3 0 864793.9 1033361.9 593582.8 519339.5 1463262.7 0 0 0 0 0 0 0 2307548.1 1070358.1 1633694.8 2683208.1 0 978921.5 0 2217829.9 3795916.2 4883251.5 0 0 0 1886953 0 4662481.6 0 0 1253921.5 0 649098 935266.7 3499069 731450.9 0 1070100 0 769618.2 0 954049.6 0 889074.1 1709155.8 0 4792993.6 852974.6 0 0 1344446.3 1320118.7 0 172109.1 706693.3 806147.5 704388.7 0 0 0 0 0 0 4082409.5 1637558.9 0 930615.5 0 2961174.4 0 4033429.3 0 4048474 0 2442769.5 4292652.4 994466.7 0 246505 1799982.9 0 0 0 0 0 1713116.6 3386038.7 3127162.6 0 0 540040.1 0 0 2789070.1 0 2404576.5 0 2322047.2 187305.1 0 747745.9 528.0411_60.6 C16154 UDP-L-Ara4FN;Uridine 5-diphospho-beta-(4-deoxy-4-formamido-L-arabinose);UDP-4-deoxy-4-formamido-beta-L-arabinopyranose M+H-2H2O Unique NA 528.0411 60.6 4 528.1454_77 1156931.7 0 816672.7 694038.4 1077481.2 1375708.2 689647.3 1031804 870251.2 246040.5 1353991.2 1035334.5 1467800.6 1495005 649589.5 1525642.1 1291762.8 1165244.8 1095936.7 1232423.1 1145871.9 972983.4 798029.9 0 653342.3 0 0 1179177.5 244551.3 815587.8 583834.3 507066.3 1358291 1358766.4 1581370.3 635306.5 1145371.4 1216798.3 1307124.7 1322288.4 1369789.4 612747.6 1453249.3 548983.4 767896.5 873133 865166.3 805458.8 704908.9 531478.4 961029.2 0 0 0 1074590.5 896518.6 866967.6 878892.6 823344.4 397106.8 612795.5 0 1096735.9 677550.4 850343 1443527.7 253927 880249.6 1042980.8 1121285.1 1737580.4 1009855.2 784461.4 671954.5 0 0 1288604.9 991072.7 1208033.6 943186.8 847846.7 670440.2 1384750.7 1505799.1 1365139.6 892469.9 1454162.7 654401.3 1256246.5 727217.5 618898.8 1414742.4 954799.4 914737.6 956480.1 1315483.3 1088078.2 247638.9 0 0 656541.1 495127.6 639815.1 1118610 742805.5 977538.3 792442.2 910753.7 759094.2 687056.6 1095062.2 1023241.2 1016848.8 1058195.1 806614.9 931837.9 1280258 1241031.5 763626.5 1049124.9 934060.1 1452337.7 1064372.2 492854.2 1161266.9 925939.9 2591115.2 1112858 1061446.6 1335097.6 1032026.1 1087903.5 828370.7 1039684.1 1101260.6 949070.8 999804.1 0 1392714.4 1181511.4 1480843.4 609316.9 473899 963975.9 1435344.6 1009095.6 423645.4 0 0 609139.6 608575.3 369530.9 939039.4 1140205.1 1306823.6 1034836.4 1347497.9 1040563.7 693625.2 1211576.2 1210698.7 1089564.2 845446.9 1217858.9 890342 1407699.4 938137.6 967417.9 1128830.2 814762.4 930047.7 1137053.8 1281983.5 566290.9 463787.6 1259402.6 1112981.8 837493.4 779727.1 730130.3 998590.3 1051653.3 1157287.5 903873.9 836460.8 873451.1 1190088.1 1342049.4 1023014.3 1173029.8 947392.1 1260226.4 905850.1 1093087.1 863912.1 869392.9 2857814.7 797086.3 0 0 619961.6 168238.4 1233594.7 1196369.5 672414.5 1027111.9 1148817.7 794486.6 978991.5 1333077.8 796646.3 1297934.6 1055324.5 924334.2 113365.9 880046.2 1083806.1 983877.5 1317797.7 1240358.2 520050.8 594531.8 1205023.9 0 1470912.2 1312973 714179.5 721546.2 698761.9 1214888.3 1432988.6 897011.5 1464688.1 1090345.7 0 1209556.3 1279070.2 1324680.8 1315761.6 913561.4 1409318.1 849974.4 995364.1 507673.3 375548.2 0 1240717.3 528.1454_77 C04385;C10714;C12380;C16422 Flavonol 3-O-(6-O-malonyl-beta-D-glucoside);Maculine;13-Dioxolo(45-g)furo(23-b)quinoline 9-methoxy-;Tetracenomycin X;Hesperetin 7-O-glucoside M+ACN+H;2M+ACN+H;M+ACN+H;M+ACN+Na Multiple NA;NA;NA;NA 528.1454 77 4;4;4;4 528.3061_37.5 9706676.8 9678605.4 11130734.8 9403841.6 8937867.6 6234880 12432155.1 17220303.5 11911994.6 16419101.1 4524841 15276372.8 13364960.3 18518032.8 10765023.6 21930772.2 12208900.8 12777429.8 15869578.5 16332359.4 7890428.5 6493090.5 12254243.2 15066808.2 18358953.3 9142347.4 11444430.3 15775824.4 2821506.8 6318875.6 13052570.3 17519504.6 16734831.5 12335652.3 14941978.9 15030550.3 14090058.8 18410505.8 16354950.8 17270954.9 7196091.5 14090801.1 10576467.2 14664863.3 12163949.9 10063260.5 18664286.1 10722122.6 11163524.7 12373421.5 9757212.8 8109731.9 11297408.1 11712748.7 11549066.7 15460661.2 12873510.7 15203331.6 5326589.1 8490176.8 17523426.6 12663176.3 16806342.3 16304657.1 20662887.2 10251817.8 12817952.4 12256632.4 6342183.8 16007831.7 11575285.9 14812453.7 8418224.9 4142883 11621411.2 10820652.7 16030810.1 7808425.8 17604984.9 8034069.3 15388179.1 12069766.7 17134563.8 10893063.1 14586033.1 15025070.8 18184470.6 22729097.2 11999841.5 8989609 16106908.9 15587720.9 18304966.5 8690318.9 7762373.7 18162216.1 13929879.4 9614636.2 9168942.2 8894182.4 6792848.8 10119138.4 9501801.9 12420934.1 15401021.1 14427625 13995979.9 15610851.8 8693984.4 9287712.7 13224478.6 13296065.2 14668123.1 19775278.7 15156432 18780854.9 10464558.4 15966117.2 19976258.6 9845327.6 20394874.6 12970937.1 13588137.6 9993305.7 8555532.3 18083287.7 14662657.3 15020982.3 13844718.7 8616898.6 8015126.7 11908346.2 9636356.8 19821118.3 11568686.9 10108201.6 11761637.7 4150164.8 16042603.8 12882467.7 17899376.2 16397910.9 19191811.4 14117692.2 10218900.3 13605749.9 8192018.9 9112496 6284877.5 7979391.6 11340502.6 10452979.3 7615137.2 11366298.8 9537584.1 24895657.1 12783654.3 23630459.7 14587985.7 16742612.7 12796656.2 12587612.1 12472462 13990501.3 14448136.2 10571031.7 11938972.4 9269461.2 12065222.1 13915769 13523899.1 9995332.8 10458037.8 9984229.5 9784177.5 15829663.9 13125553.1 18675411.5 10699851.9 10739271.5 12243827.2 10921483.2 11772413.9 16803471.2 17868569.5 14509136.3 20122470.8 8421651.3 21703529.5 19753313.9 12520811 12645129.3 8588852.7 13400079.9 19191776.2 12411251.9 9159626.8 6636351.7 11605747.9 10505239 13093881.8 11364547.7 15163080.4 16145697.5 11930466.5 18144126.1 13099759 14707897.5 15794562.1 5141618.5 10917064.6 12273074.9 5674294.6 23668817.5 9242458.7 8382953.3 14305238.4 12721568 11418950.4 15829758.1 15285884.6 14272121.3 13099455.9 12382023 13106417.5 19621413.9 12174600.7 10895790.3 6184454.4 14682620.1 14871881.8 11583866 14522283.4 6210511.1 9286925 8788291.5 8855659 19708826.2 7003232 9370042.6 13501370.9 20316363.6 12724044.7 9817258.5 10458430.2 9443315.7 15622437.8 528.3061_37.5 C08633;C19995 Pristimerin;Microcystin RR M+ACN+Na;M+H+NH4 Multiple NA;NA 528.3061 37.5 4;4 528.4252_25.6 0 0 0 0 0 6920092.2 2102424.3 2133356.9 2173260.6 3875142.9 1268469.3 2444579.2 0 736612 3182763.2 0 0 332867.6 1232839.5 0 0 3942656.9 2170082.6 0 649706 0 0 1534144.1 3788577.3 2382921.5 0 2192428.8 1683203.5 0 0 844874.1 0 961553.2 2763050.1 0 3348262 2808608.4 3774796.8 0 3710850.2 6684192 0 2124211.1 0 0 0 0 0 0 0 1537862 0 0 2407917 3204325 0 2189210.5 2661772.4 518667.3 0 1638555.8 4888841.4 2294410.7 3136084.9 0 732769.7 626937.6 2416305.3 0 0 0 0 2965897.4 2975083.1 1459588.2 0 3065710.6 0 0 1667732.9 4150143.6 867250.4 0 1893575.4 0 5393953.9 0 0 0 549315.1 1240398.5 5958704.4 0 0 0 0 0 0 0 0 1888406.1 0 0 5649153.8 0 523542.8 1623946.7 974202.1 0 1586247.5 0 1522084.9 1313174.8 0 3604417.1 1436150.6 1714456.2 2078847.7 0 0 0 0 0 0 0 0 0 0 3724023.8 0 857143.5 0 0 2695506.5 0 3830116.5 0 1809292 289635.1 4236284.9 0 0 0 0 0 0 0 4954834 0 0 0 0 2154884.6 2082316.8 0 1640175.8 2174702.4 1188664.3 0 0 0 0 0 3759850 0 0 0 1654050.2 0 0 0 1402075.7 0 0 0 4346325.4 0 0 0 0 0 6465174.2 1307155.5 0 0 1837572.8 0 5976141.7 0 1329955.7 1633856.9 0 0 0 4811560.3 0 0 2511825.8 4385624.1 2380938.2 770457.3 1513051.2 0 1355940.6 962587.6 2223805.1 1818852 2225869.6 801195.8 2571496.5 0 3504670.6 0 0 2660994.5 7096857.7 2019851.4 0 0 4698419.6 1162579.6 0 1136504.6 0 1798781.6 0 2493924.1 0 0 0 0 1407597.8 0 1814173.3 5023614.6 1882556.6 2868222.5 1795687.9 0 0 0 0 528.4252_25.6 - - - - - 528.4252 25.6 4 528.5383_59 0 6211654.5 1833465.3 2251912.9 0 0 0 0 0 0 0 0 0 9644816.8 0 0 0 0 0 0 0 0 0 0 0 2768345.1 2107035.2 0 0 0 0 0 0 0 942151.8 0 0 0 0 0 0 0 0 0 0 0 0 0 2922682.8 2592006.8 5532476.6 5273078.8 2474324.9 1982331.6 0 0 1164650.1 5129206.5 18611.2 397474.4 13230797.9 3457127.4 7850289.7 0 43500.5 1152081.8 2345227.1 3181027.3 2416816.7 203952.2 3464347.5 0 3307533.2 0 1845501.3 1941279.9 0 744577.7 0 1140966.4 1435653.6 7327882.5 1735269.6 0 0 2201864.4 0 6362152 2675523.5 0 0 0 782511.8 1392586.4 221448.5 2843241.4 0 2119270.3 2524441.2 5288106.1 3388056.9 1745185.3 2045909.8 1401169.5 1997663.1 690686.7 9421666.8 2312074.4 1870217.5 896696.7 2129520.9 889486.1 817077 762211.2 1581086.1 0 0 0 1664178.6 0 0 866241.6 2845391.9 1997885.5 2440464.3 0 3474724.9 1888173.4 0 748667.3 0 0 2774336.2 4079014.2 0 0 889713 0 704689.7 690752.5 754472.9 694994.2 714471.1 723346.5 6623190.1 16785460.7 1349094.5 1777066.2 2726843.8 3885677.2 3805325.2 4672480.6 0 0 651105.7 0 0 0 0 0 0 0 0 0 0 9377537.5 0 0 0 0 0 0 0 2346427.2 3626781.1 0 961428.4 0 0 2190247.7 0 0 0 0 0 0 740426.8 0 0 0 0 0 0 0 0 0 1865073.5 1523185.4 6013649.8 5783558.1 3425444.1 3171528.1 0 3932253.5 0 0 2419.6 4589082.2 0 0 0 2818591.4 0 7655374.1 60962 0 0 0 0 224383.9 0 0 2364830.4 3108320.2 0 0 2267842 4701142 0 0 0 0 0 0 0 0 0 2046061.9 0 828972.2 0 7413187.8 0 3418598.9 4021459.2 4466153.1 0 528.5383_59 - - - - - 528.5383 59 4 528.6811_55.7 0 7083343.8 0 4223831.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2765230.5 0 0 2769206.4 0 0 0 0 476161.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2480547.5 0 5766434.3 0 4847659.2 7313626.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4588273.4 3293839.8 0 0 0 0 0 0 0 0 0 0 0 0 2824867.8 3906074.4 0 0 479905.4 0 0 0 0 0 3434724.6 0 5328783.9 0 3916933.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3609129.6 0 0 0 0 0 0 0 0 0 0 0 1506586 0 0 0 0 0 0 0 9330013 0 0 2603813.5 0 3397963 0 5093535.2 3621962.6 0 0 0 0 0 0 727049.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3821300.1 0 0 0 0 0 0 0 0 0 0 1588790.7 0 2372512.8 0 0 0 0 4378988.6 0 0 0 2630033 2917474.1 0 0 0 4599687.7 0 0 0 0 0 0 0 0 0 0 0 0 461765.5 0 0 0 0 0 0 0 3408766.4 5136962.2 0 0 0 0 0 0 0 0 2620652.9 0 1851720.4 0 0 0 0 0 0 0 0 0 3648397.9 5499867.4 0 528.6811_55.7 - - - - - 528.6811 55.7 4 528.7695_56.6 2981697.2 1713123.2 2102472.7 2330296.9 3711971.7 5307496.8 2421262.4 1741441 3663113.1 7233639.8 1825461.7 2898201 6200379.7 5046162.6 1917050.3 5129705.8 5806132.5 6232135.5 4908107.9 2709561.4 3358167.3 4426833.4 3970236.6 2737825.8 5671066.9 2462434.3 2185615.5 2098853 3891624.8 7367146.9 2712324.2 6371372.1 3844131.1 4930731.7 6222758.4 5740636.2 4004957.8 6614735.2 1755522.7 4672457.5 3945318.9 8603082.6 3741326.9 4522823.8 4947407 4293553.3 2285723.7 4200429.4 2405214.1 2189473.5 2363635.6 3367074.6 0 0 2654023.4 6637315.7 3212381.7 3006409.8 5795508.2 969611.2 4566320 1517376.8 5397223.8 4714020.1 5905986 4581307.7 6132704.2 2493312.2 3875663.5 5859722 6385614.6 4610701.7 3389451.2 4633919.8 2183471.5 1701220.3 5161352.1 0 4596199.9 1331017.3 3105619.1 696102.5 4280063.4 2770864.2 4928972.8 4018042.7 5161328.2 6631360.5 5063566.3 5450744.6 4267490.3 6738923.9 2242351.7 3664383.7 5475975.4 3774115.3 1300274.1 2061291.8 1984057.6 2900313.4 3208259.6 2129745.7 2055727.8 0 6758572.3 1368933.5 2718715.7 6521507.2 3512264.8 3715483.4 2780454.8 3947736.3 5730479.3 1858250.9 5878246.6 5917242.4 6082944.8 3837824.8 4351390.1 3529618.3 3712991 7013040.9 3129577.6 1113473.1 5984989.9 4057193.3 1163272.5 3994625.5 2564702.7 5670296.2 3800330.4 5775824.4 5570682.7 5666933 5861195.6 5682826 0 0 2444146 4680231.3 2877079.5 6187972.3 1593844.6 2030930.3 4063289.3 3252088 0 1985390.3 0 4420370.4 2515757.9 2558008.7 6036348.8 2066685.9 3466894.8 5852312.4 3232846.4 2805512.6 3125228 4716630.2 3785823.6 3845005 4322252.7 4817948.3 4843078.5 5535288.5 5468819.1 4739370.5 1377488.2 6643776.1 2948073.4 1027786.1 861035.2 2115799.6 2405698.1 0 7293326.1 0 0 3803007.1 5486060.2 3741770.7 6466200.8 3910651 1596442.5 4688300 0 3117265.3 2161585.9 5788282.6 4492996.4 0 6353569.1 4166274.8 6218908.7 4220737.6 1892358 1302788.9 4577297.9 2514563.3 1987176.5 2097128.8 3637771.9 6863451.8 3843119.6 0 5139314.3 3658909 0 4084647.5 759274.3 3497218.8 6033282.6 0 4958234.5 6877134.2 2715703.2 4273855.3 3267573.7 5950289.3 5528918.4 3815153.3 0 0 2537823.4 4330651.4 3574824.3 2850840.3 2319122 2951774.5 3863766.7 2729546.3 4866396.5 3542121.9 0 4716015.3 6416424.7 924353.2 5949280.6 5955265.7 3804604.9 9160433.2 3590753.9 2271919.6 2589308.9 3683268.8 4437642.9 528.7695_56.6 - - - - - 528.7695 56.6 4 528.7863_62.6 0 1020512.2 4864689.1 7355465.6 4065955.4 2818597.9 4222445.7 5716290.5 5197259.9 4108715.9 3400366.1 3983412.1 0 2334159.2 4252885.8 2874786.4 3694738.9 4684190.7 0 3720778 4333567.3 5161490.5 4520853.7 2683258.6 3521470.7 10438678.3 15456436.8 7341456.7 2264057.5 1938716.3 2775357.5 0 6415273 4459291.8 0 4083576.7 3377340.6 3615216.3 4047247.8 2044465.8 0 8045361.7 2722457.5 1142603.4 1758580.2 2509956.7 2579117.4 317154.6 9434106.8 6273401 0 2796098.8 10207057.5 17219407.6 3098843.4 3714298.5 3670170.7 3608748.2 0 3290429.9 2838267.1 2433824.4 3460521.3 3877885.8 3136686.4 3067152.7 3695967 4263627 2847460.5 3360133.7 3119242.3 4302902.2 3336313.5 0 13921708 6564387.4 4002092.8 3731079.2 3476464.8 2925898.2 3048413 3206229.2 2334496.9 3180565.8 3713794.3 2747788.7 2973058.3 0 2879459.3 4009495 3524026.9 3074890.7 5001527.7 0 3907909.1 3560575.1 3809662.5 9072456 4218667 0 0 11379255.2 8404000.5 5617320.6 3771874.9 3410047.1 3411007.5 3219211.2 3730645.9 0 4606601.5 3808500.4 3690528.6 2396788.7 0 1909376.3 3753864.3 4434441.3 3477934 3666078.5 3177209.2 3985091.3 2346348.6 2915890.4 2851222.3 2976785.4 2185069.8 4604939.5 3192489.7 4304983.6 3608711.4 4855219.4 3257932.7 3878018.6 3728013.7 3938059.2 5589234.6 0 2498465.2 3093621.9 2942785.6 0 3945449.4 3529012 2921692.2 2141397.2 15867946.2 13256921.6 2565915 0 10376749.5 2735721.1 2735980.6 4510871.6 0 4866471.8 1795445.2 4223876.4 4688466.1 4589478.8 3968174.3 2469908 4151618.4 3070342.3 3102632.8 2683904.3 3816294.5 3939193 5192894.3 2960952.2 3632129.7 2557522.7 4078650.7 17777978.3 4396948.2 4031956.4 4686166.6 4344014.5 4641609.6 2682578.5 4171334.4 2629975.9 4334966.8 3502146 3472172.2 3490580.1 4639851.6 5810873.4 2648883 3001291.2 3218891.3 4063412.6 2841279.1 2932058.4 3832940.7 2777308.9 7591064.9 11566434 0 3791991.7 6774540.5 6619645.7 4143475.6 3965831.7 3888805.2 3723115.7 0 3117044.1 5474627.7 2579144.6 3275852.5 2905539.6 0 4493038.4 3917066.5 4569117.8 3142650.7 3345348.9 2659515.3 4823071.1 3529034 2755643.4 14283185.4 17413852.8 3474341.8 3821976.5 4150691.9 3110373.1 3156466.3 2982597.1 3175001.2 3256123.2 4525294.5 2786810.5 0 3031320.3 4066260.2 3953872.1 3018818.8 0 4441345.1 4381846.4 2662721.8 7005307.4 2566824.1 0 0 528.7863_62.6 C12156 Nystatin A3 M+2H Unique NA 528.7863 62.6 4 528.9938_49 0 4043690.5 4200097.3 3946256.6 3704619.6 1370397.2 4185528.3 0 627419.5 0 832972.3 975529 0 0 646284.3 62611.5 2089031.3 3915087.9 0 0 0 0 222893.6 0 4864536.5 5073273.8 4515946 0 0 0 2091980.7 0 1439226.3 0 0 0 1239869.2 0 2513251.2 0 1790688.1 957939.2 1392648.2 1538490.2 0 0 0 0 1373510.8 1694142.7 0 3800427.5 0 0 0 0 1656386.5 1466258.8 0 1847345.8 0 0 1491777.4 0 0 3443327 0 2123010.3 0 2700467.6 0 0 1820905.9 3750024.6 0 0 0 0 0 0 0 0 0 0 1125782.3 0 1597244.9 0 2131187 0 0 0 695072.8 0 0 0 0 3091809.8 1359582.8 0 1820880.8 0 7346102 4539781.4 2579122.6 0 1465444.6 0 1338549.6 0 1458494.7 0 0 1659800.3 0 0 0 0 0 0 972118.9 0 0 2415687.2 0 0 0 0 0 0 0 1028863.6 0 0 974147.5 0 0 0 0 0 2108111.7 0 0 0 0 511939.3 2061440.2 0 0 7771499 0 0 0 0 2063171.1 4998215 1622049.8 0 2282302.9 0 1490793.1 1408849.3 1167098.6 1083287.3 0 725262.9 2569422.4 1877298.7 0 921556.4 1055538.2 0 0 1643552.3 0 985660.9 2069382.4 0 0 0 5306956 0 0 0 0 0 0 2018165.6 0 0 0 1514840.8 0 0 2202803.3 0 2049299.6 0 2056278.8 0 1571207.1 0 0 0 0 0 0 0 0 2968881.1 0 0 3590808.5 0 0 1341176.7 596240.1 0 0 0 0 0 5170805.5 0 6228682.1 0 0 1774133.6 1139130.9 0 0 1212530.6 0 2375650.9 0 0 0 0 0 0 0 517406.6 0 0 2902150.8 0 810720.7 528.9938_49 - - - - - 528.9938 49 4 529.0435_59.5 15360888.9 6372635.5 13774600.9 12806250 9277664.3 6185523.4 2990028.7 4273233.5 8771294.5 7517678.6 3492497 4063515.6 7053033.3 5182116.2 6220707.5 5363762.4 6250385.6 9051149.6 7955712.3 7454458.8 8355442 5690981 4414856 4231245.7 8162973.5 9663810 9057385.7 6624410.2 7538350.1 7034389.1 10263174.1 6418271.4 8352086.9 4339001.2 7093390.5 5062892 9590257.7 7766622.7 3759709.6 8497703.2 12155547 6376668.6 9932158.1 10586193.8 8113239.9 7392006.7 15960868.5 14668432.1 8429687.2 10662894.8 16257740.6 11953414.3 9944415.6 10212757.6 6482225 9156919.2 5709196.5 10657867.1 6341200.5 3408542.5 8697824.5 5862230.3 5105304.4 2107105.4 3365695.3 9547900.1 10659779.6 2720156 10397933.9 10575781.2 8637823.9 12595763.5 12187687.5 8337369.2 9482562.6 9523864.4 5878658 10826334.4 12578967.4 8799964 9127507.4 4205178.5 13874254 3990193.7 3409728.4 11670619.4 8423096.5 2900679.5 11125419.3 9575811.7 6525470.7 7213974.4 12492160.3 3673500.2 8896693.1 6354816.1 14362664.1 7058246.4 7978631.3 9991194 7793279.6 9953909.4 7872028.6 2028501.7 9942668 6509046.7 8556588.8 14107015.9 8321723 9857395.6 5459112.6 4277355.7 10410668.4 8480422.4 10319237.2 7312705.8 10215908.3 3559659.8 4738179.7 8097846.9 4587993.3 7565525.3 7699924.5 9456559.1 11692988.3 9608101.5 14893833.7 5323510.1 3310524 5150142.7 4175598.6 11183222 11501167.6 9300155.7 10593222.4 3457409 3524999.4 12494397.2 4555658.7 8924514.8 6127630.2 8150846.4 7195743.8 6521968.8 9933018.5 4306517.9 12380237.8 11464692.5 15881953.3 17347465.2 12146169.7 3376789.4 7629727.3 3239233.8 6456824.2 0 9577394.9 6511581.6 12590255.2 7919745.8 7968353.8 9061936.2 6267382 9209082.8 7313071 10127500.3 10002194.6 9937384.4 3508419.1 3806760.3 4692043 5592759.1 5713992.5 9869115.1 10551709.5 7675445.6 10574130.1 3600482.9 6785365.8 11902637.4 11641392.6 8205132.4 4928406.1 13141738.5 6771216.5 8776197.2 2791634.3 8929251.7 5169122 11105615.7 7552700 7099376.3 15782894.9 8264568 6156368.4 5058189.2 13046872.5 11069830.6 7643042.5 16102047 10455924.7 12388413.4 6774368.2 2796670.3 6659370.6 3231758.6 5878944.6 8364128.2 3187928.4 11371799.1 8921305.4 7383356.9 10051266.7 7457878.8 14329756.8 4983053.5 12247215.3 5632497.7 10395369.4 10755189 10051003.6 9297747.7 10084214.8 8991124.2 11105579 7059247.1 2972064.4 3919852.1 5874954 6988116.7 7899201.4 12105541.6 6348915.1 6581535.8 0 9057178.8 7236751.2 2743511.2 13324837.2 13607899.8 6298072.7 7769959.8 5920294.3 10999622.5 5910214.1 11558300.9 7088523.2 529.0435_59.5 C04798 5-Amino-4-chloro-2-(23-dihydroxyphenyl)-3(2H)-pyridazinone;Chloridazon catechol;5-Amino-4-chloro-2-(23-dihydroxyphenyl)-3(2H)-pyridazinone 2M+Na Unique NA 529.0435 59.5 4 529.3117_37.9 0 3078063.3 0 10158012.4 1446484.2 0 0 5185489.8 4198459.5 2261450.1 526372.2 4136099.2 3285443.1 0 0 5163017.4 3575811 2588560 3304834.9 8002528.3 0 0 0 3174799.4 3018252.6 8183393.2 2644578.1 2903488.3 0 0 2939194.4 3636053.3 4194996.6 3812586.7 2277450.3 4101578.8 2568467.1 4283064.1 4750131.8 1438299.6 0 3627479.5 0 7785631.3 1857597.5 0 2710275.2 1992037.6 0 0 6013397.5 1928982.2 2321876.2 3338747 3663396.8 4906037.9 3359392 4981053.8 1276930.2 0 4454796.9 6777067.8 2691981.2 4387201.9 8029116.2 2306794.8 5967893.6 5840147.3 926545.8 1892235.7 0 2088352.9 2088456.3 1126468.2 2517012.9 2541120.9 3723900.6 0 3098622.5 1887271.4 4322907.8 0 2890581.1 0 6808262.1 2885474.5 1318137.7 6951852 2235080.7 0 5044289.6 3402851.8 5106705.7 895516.4 2307360.5 5088485 3543945.7 10374109 3397787.9 0 2575613.5 3185184.9 3362034.5 1998649.8 7142342.9 5337609.1 4733713.9 4995156.3 4110817.9 4791722.6 1778295.4 3925694.2 3298196.6 2035649.7 5840065.6 3836481.7 0 3693598.9 0 6025152.9 6183362.5 4222707.4 3135514.2 0 1513801.8 5763854.2 0 4914785.8 4737702.5 0 2198349.6 7208472.8 676804.3 8700592.4 885305.9 2385565.4 3441284.6 0 1776661.5 3479759.1 1517012.5 5085311.4 6228673.7 2440658.6 2230584 2093769 2007136.9 401800.4 0 4216856.9 0 1749378.6 2750459.9 4365802.1 1281075.6 7524565 2828276.2 4399594 4539734.6 4729020.9 5721732.5 320838.1 4761654 4185294.6 0 5501507.8 3465919.4 3268801.1 7224892.3 3114512.9 2730042.4 0 3330741.6 1321497.5 4812371.3 3885580.4 4597365.8 4371055.1 5113937.3 3382909.2 78602.3 0 2915721.1 4793367.5 5407063.6 5126008.2 6113009.2 0 5449137 6920790.5 0 4140401 1158112.6 3279520.1 6352422.4 2161699.7 0 0 0 1907433.8 4994471.5 2543287.8 0 3531974.9 2173427.9 4016064.5 3678501.3 1182963.4 5340649.1 0 2937286.7 0 6393657.7 5679595.2 0 0 3212958.2 3006845 1874013.1 4230223.6 2533118.5 1307585.5 0 0 2382308.1 5467955.1 9364414.7 1471779.2 2787679.2 8051331.4 0 1888060.8 0 0 0 1224235.2 1812181.3 3317801.6 1118659 5355105 6882373.4 5591989.8 2300379 0 0 0 5242002.5 529.3117_37.9 C18557 Milbemectin M+H Unique NA 529.3117 37.9 3 529.4233_26 2724172.5 12667776.1 0 0 2323021.5 8669675.8 9622075 6000665.2 9135576.1 10027510.2 2231504 6586913.8 2163987.9 2650500.6 5945011.4 4745496.1 3399950.6 4767643.9 4611519.3 4887742.8 8019437.5 8201331.3 7875095 3476311.3 6509366 0 0 5043463.8 6829995.9 2534447.4 4174806.2 5980797.3 6671331.6 5469110.8 2320505.2 6180977 3025944.7 6553049.9 4388817.2 3462129.5 5574675.7 6375738.8 8081543.9 3498679.9 8001650.9 8315932.5 6925396.6 3046258.3 0 0 0 0 0 0 4951691.7 4814355.2 4122379 4848807.2 4281725.6 5015914.5 3166833.4 5350947.9 4833176.2 4826653.8 2193911.6 7851764.8 12795839 6079294.4 6269781.1 4731973 5092571.1 4784741.6 7941181.8 3347753.1 0 6470014.7 2271574 9054807.1 6756452.6 7415752.3 3916817.6 5742374.4 3026363.3 5567019 9217585.1 11973070.6 10272290 3372376.2 4536864 2453694 3721350 4715828.8 4939092.3 2750537.7 7093307.1 6574956.7 9710572.1 0 0 2319700.6 0 0 0 5807626.5 8614902.6 5798522.1 4035941.6 4196407.2 5988364.1 5358712.6 4071883.2 6096810.4 4181589.5 3619433.5 6263481.8 4865134.1 8186902.8 2394848.4 3277263.4 11640668 3256812.3 4822978.3 5929474.6 0 8453121.5 3209477.2 4955997.9 5545375.9 4935526.7 6232100 2887979.3 12556419.9 4355164.4 6735614.6 4122423.3 7590900.8 2912988.2 0 8665496.3 4675571.4 8440915 6140544.9 3609713.1 3023345 11293217.1 3344290.5 0 0 3859766 0 0 0 9257693.9 2205171.1 7590613.9 4195927.9 4303627.3 4980863.8 6340712.2 4299388.3 6449004.1 9148135 3699454.2 5680287.9 2041661.6 8069065 11648479.5 4129750.2 6809983.8 3142538.5 5247355.9 5630745.5 5855237.6 0 0 3341539.1 4749372.7 4202598.7 5184262.5 6630809.9 7436898.9 4309801.2 4638901.9 4024302 6476518.4 4961433.8 5920457 7530980.4 3009466.9 4639317.6 7001273.6 2422841 10747076.6 7103521.1 7354495.5 7108354.7 0 0 0 0 0 0 6915259.7 12037869.3 6341835.4 6325583.3 6017245.6 4310692.5 6181364.9 2646379.2 5140273.9 6985190.4 6615499.5 5040921.8 5220604.1 3197041.8 11771625.2 4217293.7 3343171.2 8235172.4 11198296.9 4991763.1 0 0 11640440.1 4780481.5 0 4665110.6 4053024.4 3268902.5 4986490.8 4107504.8 2631365.9 3664848.7 0 3738017 5018230 5115998.7 3740338.8 4474303.7 4521551.7 7261760 6711715.1 0 0 0 4423066.7 529.4233_26 C16344 Heptadecatrienoic acid;(8Z11Z14Z)-81114-Heptadecatrienoic acid 2M+H Unique NA 529.4233 26 3 529.7705_52.1 0 0 0 0 0 0 0 0 0 0 0 0 903971.2 2895991.2 0 537355.6 0 0 1818228.9 0 2049358.2 0 0 0 764353.1 0 0 0 0 4982014.1 0 1304966.1 0 758717.9 1489180 0 0 0 0 0 0 0 0 0 0 726574.7 0 0 0 0 726910.1 0 4785377.3 0 1172270.1 444720.5 0 0 882075.5 2079483.8 3503040.6 2193883.8 559895.1 0 836181.5 2749567.3 587959.2 533217.2 0 1682172.3 0 0 0 621512 0 0 0 3137232.5 0 1849753.7 0 900644 1462732.5 250415 0 499476.1 0 0 0 0 1316516.7 635710.8 1113413.5 0 85120.6 0 0 0 0 0 0 0 0 956104.9 744658.3 0 1641821.9 0 0 0 0 0 0 1040959.4 0 0 0 0 0 0 0 0 0 0 0 0 4821688.2 0 0 0 2604100.6 0 569302.1 0 0 0 0 0 0 0 801258.3 0 0 0 1886466 0 0 0 0 0 0 0 0 0 1445753.1 0 0 0 0 0 0 3355892.4 0 0 1055471.6 1664130.6 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 2884301.5 0 0 962708.2 0 0 0 680536.7 0 0 0 0 0 0 0 0 0 0 0 0 0 1941394 0 0 0 0 0 0 0 0 580501.3 0 0 0 0 0 0 0 0 0 529.7705_52.1 - - - - - 529.7705 52.1 4 529.8001_50.7 0 0 0 0 0 0 0 0 2219706.9 0 0 0 0 0 0 1704176.9 0 222207.6 0 0 0 1421083.7 0 0 0 2639151.7 0 0 0 552581.4 400830.2 0 519724.1 0 0 1415182.2 152882.6 0 518943.5 250887 176492.4 0 809582.7 121365.6 1297760.5 0 0 2596327.7 0 0 0 0 0 3446176 0 522561.3 0 0 0 1078426.6 0 0 177074.8 2200894.7 0 0 158197.1 113305.9 0 1002678.4 0 2353434.1 869988.9 206063.1 0 0 842794.6 0 0 0 0 0 846798.2 517727.3 0 727289.6 0 845510.8 883118.6 453254.5 1315453.1 168186.7 279768.9 0 0 1195825.4 0 0 0 0 0 0 4289055.4 826966 0 0 0 3036156.8 0 0 260091.9 0 239206.1 2217086.2 858681.1 918088.2 1121094.4 843527.9 0 0 1126700.6 282649.5 622144.5 0 0 398893.4 0 433678.2 0 267946.8 1186149.8 585503.8 0 1015906.1 1505490.6 0 941158.1 0 0 1440853.5 898844 0 1222472.5 1095265.1 0 236061.7 0 0 0 0 0 0 1571258.9 1364081.4 0 602422.4 1488543.7 0 420910.6 0 0 0 994359.5 536215.5 0 0 2812279.6 1313177.6 722580.2 0 2594100.3 2316517.6 221606.8 0 0 782011.2 0 0 742142.8 0 531106.5 477142.5 505909.6 1477757.9 159915.8 0 151076.4 0 1533944.2 1957347.6 349808.3 1433109.4 0 0 2050523.3 0 0 0 0 0 0 0 85041.7 448622 0 0 0 0 0 0 0 0 872346.1 0 64498.2 0 0 0 1089315.1 68253.6 764373.4 0 2775624 0 1441477.5 0 0 666945.7 1369446.2 1531051.7 3442704.9 1057288.5 396785.9 851328.6 0 2072639.7 867525.6 0 674719.5 0 209849.4 1318891.3 529893.1 0 0 0 2440761 529.8001_50.7 - - - - - 529.8001 50.7 4 530.0945_71.3 0 3440216.8 1276773.1 1326763.5 0 0 0 0 0 0 1571749.8 0 0 0 0 0 0 0 413624.9 0 0 0 0 1780033 0 1831982.8 1721051.4 1025321.7 0 2331790.8 0 0 865149.4 0 0 653771.9 0 0 0 0 0 0 0 0 0 0 0 0 675210.6 1596988.9 3279359.3 3053498.1 1899784.2 2625282.8 0 0 0 0 0 574776 0 6342320.4 0 0 1350738.4 0 0 0 725957.9 0 3242337.9 0 0 0 1821509.6 2243328 0 0 657411.3 0 1157413.8 0 0 0 0 0 0 714910.2 0 0 0 549247 0 0 0 0 0 1088794.3 1133329.5 3127520.1 3749484.5 1481633.7 1243275.5 0 0 0 0 0 0 0 0 0 0 0 1789790.3 0 0 1236302.8 0 0 0 1410349.3 0 885999.3 0 0 0 0 740988.7 0 0 692400.1 0 0 0 788097.6 0 0 0 0 0 0 0 0 0 0 2951948.9 2850775.5 5419978.1 2030916 3205813.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3003685.5 0 0 1130411.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1927624.7 0 0 0 1085691.8 654884.7 2713764 4403007.3 1056002 1274109 0 0 0 0 0 0 0 1216802.4 0 0 0 0 504329.3 0 0 2125407.2 0 0 0 0 2594140.4 2303608.8 0 0 1068536.5 721493.4 0 0 0 0 0 0 0 0 0 0 710557.3 0 0 0 0 617561.6 589101.8 1962534.6 0 530.0945_71.3 C12318;C17093 dTDP-3-amino-236-trideoxy-4-keto-D-glucose;dTDP-3-amino-236-trideoxy-D-threo-hexopyranos-4-ulose;dTDP-3-amino-4-oxo-236-trideoxy-D-glucose;dTDP-3-amino-46-deoxy-34-dehydroglucose M+H;M+H Multiple NA;NA 530.0945 71.3 2;2 530.3205_41.1 10160043.1 2475106.4 2298121.2 11228607.2 5436717.4 16376908.9 13273367.3 13154696.3 14504500.1 20208702.5 24288909 16249535.4 16616371.8 14034498.1 14778412.3 8735954.7 9237544.9 11924496.2 24427207.5 13135565.9 20950614.1 14213659.1 11269958.2 24709577 21059499.5 5905953.6 6466109.9 14192062.9 8378194.4 11612031.3 12602904 13193596.1 21201682 16437972.9 14724699.4 9904697.5 18504924.2 17944866.4 17156767.8 16428090.3 13470374.2 11224021.5 12272418.3 10489998.2 17158482.7 16892528.9 9350053.5 10100101 3907950.4 9562691.9 3673419.1 5122022.5 8999464.5 8053219.4 12992930.9 15662610.6 17665129.9 21675297.4 15201244.6 17987451.4 20021433.4 29697068.7 12435972.2 22816032.9 21212653.6 12780098.6 10756296.7 11776078 18256809.2 20135213.3 23678010.6 17360362.8 15604744.7 6824287.8 4415932.8 12185919.3 10263933 15684355.9 11779606.7 14004060.3 10807721.4 16296894.2 15048140.3 12112404.4 11687880.5 9482366.9 10157764.7 13982102.7 12849505.5 10472367.4 12390738.6 11150674.4 14490168.6 4062698.4 12615100.6 8514862 9818795.3 3814306.4 6640817.3 5332755.6 5872452.5 7995550.3 7705565.2 13801863.9 14962990.3 22147717.6 13578428 12949687.7 10165827.7 12096047.6 18000678 27118680.9 22690680.7 16146024.3 14459462.8 8861047.7 11464981.8 12668065 14907673.5 9479846.8 7726948.2 19411473.4 12005945 7754144.7 13203558.7 10026803.2 24339185.3 12733778.8 10639753 12255399.6 15490849.9 12750894.7 16245907.5 31718684.7 16405910.6 9001267 16435514.7 0 11582814 11728703.8 11616847.4 9687283.9 13256788.6 13460947.1 6912517.4 11549775.3 5650925.8 7349625.7 5663278.6 4351858.5 5900773.7 5314580.7 13349730.9 5410145.9 8029143.8 18220297.5 6871502.6 19494529.8 14084731.1 6540898.4 9372184.2 10617829.7 15961636 22093409.2 21439202.9 10788681.6 13764614.9 15040463.5 22636120.5 10552827.5 13979993.8 23748602.8 20062777.8 7089459 6526578 9360515.4 12855032.8 16064892.5 15722616.8 12598004.3 20754010 18010422.4 17219421.5 9960822.3 8786952.7 21646994.7 16638171.8 23668273.1 16280715.9 14268355.1 9976295.5 17854996.6 13900183.3 15806459.8 15387325.7 8598814.7 8044028 6700394.9 5626668.3 5289987.3 4134300.3 6111193.2 8454498.5 14115970.8 21696828.8 16904957.4 12253585.1 13427724.8 21060265.2 18438737.5 12753123 11126510.7 20171109.3 14991261 13163965.9 9284447.1 20289948.5 15529227.8 10616150.4 23279153.6 9760541.9 17259182.2 5014903.4 6644770.6 16331126 17657910.7 8334254.2 10827202.6 14899777.9 16003874.7 15179714.5 6992123.7 11032899.8 17806838.6 9720241.3 7313127.3 27771906.5 13750931.7 15939806.9 11735866.8 22689508.3 13585905.2 9812138.3 10718872.2 4492732.1 5491542.5 14578615.2 530.3205_41.1 - - - - - 530.3205 41.1 4 530.3584_40.7 0 3290674 4206376.3 4592833.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4916298.4 3767117.3 0 0 4842073.3 0 0 0 0 0 11232191.2 0 0 0 0 0 0 0 0 0 0 0 0 4267166 4088936.8 4878448.4 2581064.5 6020932.7 5300810.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1321064.8 0 0 0 5714559.6 5444944.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4385215.7 4523221.2 4590446.1 1971244.2 4954908.3 5612526 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2442888.4 0 0 0 0 0 4482893.6 6106568.9 0 0 0 2326906.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4423484.9 6225630.6 3804749.1 4773583.7 2586491.1 1287802.4 0 2884866.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3870594 9689923.1 3881020.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4515738.4 5133275.9 4429684.5 1513987.1 4634147.1 3169036.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5533625.7 5514948.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4252189.8 3333360.9 4398152.5 0 530.3584_40.7 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+ACN+Na Unique InChIKey=KUTXFBIHPWIDJQ-LKUDQCMESA-N 530.3584 40.7 4 530.3953_18.7 0 0 0 3849448.9 9765572.3 1181103.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4299330.2 0 6789901.9 8134152.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1679106.1 3450375.8 615299.5 3332438.5 1432.7 7316416.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6062174.1 14235.9 10784156.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2645131.9 0 3053740.5 2134106 1803719.7 2893131.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 63712.6 7396234.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2512180.5 127867 1072697.1 357623.6 2391029.6 4642427 5611301.8 1893699.9 328069.9 0 0 0 0 11883683.1 0 0 0 0 0 0 0 0 0 0 0 0 0 443584.1 591823.5 4882097.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 504952 515669.6 339878.3 2261007.7 681016.8 688653.1 4030890.3 0 0 0 0 0 0 0 0 583863.4 0 0 0 0 0 0 0 0 0 0 698436.5 728884.4 639494.2 586261.4 0 5795254 0 0 0 12637683.3 0 0 0 0 0 0 0 0 0 0 0 655859.9 2218223.8 673194.3 8232547.4 530.3953_18.7 C08450;C14673;C17447 Falcarinol;Panaxynol;Cholesta-57-dien-3beta-ol benzoate;7-Dehydrocholesterol benzoate;(3S9Z)-19-Heptadecadiene-46-diyn-3-ol;()-Falcarinol 2M+ACN+H;M+ACN+H;2M+ACN+H Multiple NA;NA;InChIKey=UGJAEDFOKNAMQD-ZHACJKMWNA-N 530.3953 18.7 4;4;4 530.4292_25.3 0 0 0 0 0 1829759.4 3031114.2 2052720.4 2793807.9 3604516.4 0 2369792.6 0 0 2333541.4 1538607.8 0 0 1209252.9 1645558.5 767860.8 1814378.2 2490975.6 0 1176992.4 0 0 184719.8 1707361.5 458686 0 958574.6 3300774 599701.9 0 0 0 1122811.3 2015919.3 0 2409894.4 2043588.6 1364928.6 0 2705699.7 1638841.6 811379 0 0 0 0 0 0 0 0 937549.8 472558.4 3412052.8 525937.2 511911.9 0 749992.3 792471.7 239156.8 0 2374702.1 3798543.6 1393716.4 1076891.8 0 0 0 2920737.2 0 0 0 0 2360840.1 2217558.4 955742.1 244270.6 1048501.2 0 986056.9 2292688.6 3483839.2 2744190.1 0 771443.5 0 0 1091079.9 0 199683.9 1132859 1119069.7 2762321.4 0 0 0 0 0 0 1551357.7 2186348.8 1235025.5 0 433084.1 1182977.5 2241525.7 348295.7 814282.8 0 2453831.5 1701632.7 682541.8 2727905.3 0 375921.4 4106613.5 0 524616.7 2675026.6 0 1779289.1 442155.2 732710.5 798751.4 1032635.6 1439677.5 430589.9 3951338.1 725827.2 1077984.2 275629.3 1462896.8 0 0 2956033.5 811553.5 2259794.8 1116567.4 0 0 3465230.2 412372.8 0 0 0 0 0 0 2297014.6 0 2732557.9 0 0 463303.8 1187231.6 0 1968909.6 1908964.6 0 0 0 468177.2 3166338.1 261608.7 900319.9 0 0 1773868.3 798616.3 0 0 0 0 0 0 916646.8 2861144.3 868574.6 229852.9 721016.5 1179562.8 0 30730.1 547785 0 1528588.4 1851640.1 0 3118696.2 2332805.8 1193012.6 1490493.9 0 0 0 0 0 0 2245339.5 4300704.5 1623756.3 1499111.8 871525.1 763392.2 2055122.6 503804.5 1298034.5 2095086 1439319.5 762283.8 1033853.1 589981.5 4113882.2 746986.7 842701.2 2469826.4 3165506.8 1474436.2 0 0 3867110.1 663228.4 0 1314798.9 0 244689.8 1195006.9 0 0 0 0 0 1068296.9 538285.2 307527.3 919619.1 488074.6 2225868 1624587.5 0 0 0 0 530.4292_25.3 - - - - - 530.4292 25.3 4 530.4416_25 0 0 0 0 0 1224629.9 0 0 0 0 0 0 0 85856.9 0 0 0 771330.6 0 0 0 0 0 0 0 0 0 0 0 0 349901.6 0 0 0 152665.9 0 0 0 2091999.2 0 0 0 354662.1 195216.8 0 1860283.2 0 2726026.9 0 0 0 0 0 0 0 0 0 204966.9 0 882414.3 0 0 0 0 890472.3 0 0 0 0 322163.4 988177.2 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 586487.8 0 0 0 292737 0 0 0 0 0 690204 686101.9 0 0 395910.6 0 0 0 0 0 0 0 0 0 0 0 0 299643.6 0 0 0 0 0 0 0 1902240.5 0 0 0 0 0 0 0 0 0 1199570.9 0 0 0 0 1083207.1 465781.5 0 0 0 0 0 0 0 0 0 2994334.8 252831.8 0 0 428956.2 0 0 0 0 0 0 0 2088008 0 0 0 0 0 0 0 0 0 0 161909 1738238 0 0 0 0 0 0 0 0 0 0 965469.6 0 0 0 0 0 0 0 0 717017.5 540868.3 0 0 0 0 0 0 0 0 0 0 4041222.4 0 0 0 0 503332.6 0 0 0 0 0 0 0 0 548092.7 578403.4 0 0 0 0 0 0 0 530.4416_25 C13790 2S-Hydroxytetradecanoic acid;2S-Hydroxytetradecanoate 2M+ACN+H Unique NA 530.4416 25 4 530.5349_58.8 0 6512659.2 1049627 1642552.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1641486.8 1521003.2 0 0 0 0 0 0 0 700661.3 0 0 0 0 0 0 0 0 0 0 0 0 0 1751178 1606035.4 4439307.5 2554268.4 1518996.1 1328057.2 0 0 0 0 0 937782 6232118.2 4655827.4 0 0 0 0 0 0 7302121.5 0 0 0 1284942.2 0 916317.1 882627.2 0 1682376.1 0 0 0 981537.2 1782141.1 0 0 0 3795634.8 0 0 0 0 0 0 0 0 0 0 1291880.3 1694731.1 3842247.7 3254028.9 1484484.2 1134088.8 0 0 0 0 0 0 0 0 0 0 0 6813440.1 0 0 0 0 0 0 0 0 1523810 906097.5 0 4442056.2 0 0 0 0 0 0 0 0 0 0 0 0 0 6674511.1 0 0 0 0 0 636026.9 521785 2177016.3 2673079.1 1404128.2 3274271.5 0 0 1427337.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1480102.9 2665170.1 0 0 0 0 600148.1 0 0 0 0 0 0 0 0 0 0 0 0 9282787.7 0 0 0 1536444.5 1857654.4 3695371.1 2148101.8 1333597.7 1538381.8 0 0 0 0 0 0 0 0 0 0 220724.1 0 0 0 8324252.1 0 0 0 0 0 1497463 1866916.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2046183.4 2137002.5 3614913 0 530.5349_58.8 - - - - - 530.5349 58.8 4 530.632_57.1 0 3006111.1 2836685.6 1760122.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6277851.5 2557682.6 2511532.1 0 0 0 2725429.9 0 0 0 0 0 0 0 0 741319.5 0 0 0 0 0 0 2697830.1 6483676.7 2520483.1 2383767.6 3213945.9 4500173.5 2503462.9 2015214.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 390380.5 0 0 0 0 1469056.4 2462483.1 0 0 3740065.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4996671.5 0 1908196.2 3674505.2 3657348.4 3743288 1667216.3 1910514.7 0 0 0 0 0 0 0 0 0 0 0 4808181.5 0 0 0 0 0 0 0 6315945.3 2186161.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2526068.5 1871649.6 3241890.5 4661162.7 2405971.7 2132943.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5926371.7 0 0 0 0 0 0 2308282.6 2206138.2 0 0 0 4937862.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1506151.3 2322404.3 1679116.4 0 2864601.1 3260368.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2334656.9 1863460.1 0 0 0 0 0 1923129.4 0 0 0 0 0 0 2540710.3 0 0 6227005.7 0 0 0 1816921.5 2200844.8 3964864.7 0 530.632_57.1 - - - - - 530.632 57.1 4 530.7668_56.1 0 0 1474340.6 3902966.3 769969.2 0 0 0 0 0 0 0 0 0 0 666755.7 0 0 0 0 0 0 0 0 0 1045968 1162548.9 0 0 4753175.7 0 2874837.2 0 0 0 0 0 0 0 0 0 766950.2 0 1824502.9 0 0 1468689 1403311 940697.4 664083.3 0 0 0 0 3055858.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2324805 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2305595.7 0 0 0 351524.4 827064.3 505741.4 0 0 908448.9 0 0 0 0 0 1185772.2 0 0 0 0 2656933.6 0 0 0 0 0 0 0 0 0 989964.3 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 664428.5 2766285.6 1280674.9 0 0 0 0 0 0 0 0 0 948227 0 0 0 0 0 0 0 0 0 0 0 2445524.9 1133797.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1490636.9 0 0 0 0 0 0 19262.2 0 0 0 1310519.1 1124177.2 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 896055.3 583102.5 926068.9 1789616.1 0 0 530.7668_56.1 C04819 beta-D-Galactosyl-beta-14-N-acetyl-D-glucosaminylglycopeptide M+H+NH4 Unique NA 530.7668 56.1 4 530.7866_73.4 0 18139763.7 21009585.2 12288291.3 1085841.9 0 11231172.7 10335085.8 0 0 0 0 0 0 5213426.3 0 0 0 0 0 0 0 0 0 0 29913120.9 31353974.5 14438829.9 0 0 0 0 0 0 0 0 0 0 0 0 0 9186957.6 0 0 0 0 0 0 9227010.1 17656850 6572540.6 6592328 41086760.3 47995114.5 241465.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30385530.5 46408674.5 4275487.4 0 0 0 0 0 0 0 0 0 1889020.6 0 0 2671509.2 0 0 1888058.7 1587144.6 0 0 0 25571253.1 23624222.8 7530052.9 7364559.6 24996836.7 24775087.5 3560343.6 0 0 0 0 0 0 4181322.4 0 0 0 0 0 0 0 0 0 0 0 0 25012839.3 3770369.7 3189726.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3100968.6 0 2961082.3 0 52173371 55981227.4 19251132.1 7229819.2 40587372.6 3361836.1 6985824.2 9191895.4 0 8424212.2 0 0 0 0 0 3419489.1 2885571.7 0 0 0 0 4208781.7 0 0 0 0 0 63017902.5 4635829 4527217.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5831272.7 28161654.6 16399178.5 11178502.7 4036770.6 33329627.1 29242207 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31055408.5 37125059.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6773783.9 4914227 1252140.3 0 530.7866_73.4 C00306 Bradykinin M+2H Unique InChIKey=QXZGBUJJYSLZLT-FDISYFBBSA-N 530.7866 73.4 4 530.8195_48.2 3517103.7 0 3149252.6 3661412.3 5395479.5 11735574 8459914.2 5698893 8914962.7 10983558.4 7319126.9 7980628.1 9797267.3 8374229.6 9143476.4 3952110.7 5446725.9 12701552.8 12345431.4 8707728.4 11694252.5 7499063.1 6870066.6 5852256.4 9769953.3 2413294.5 2225976.6 10865813.4 10878769.7 4538915.4 4871159.7 1050028.3 11191751.7 13248590.5 742019.5 9206623.1 11191864.7 10944840.1 10473680.8 8851480.6 5930627.8 3715276.1 8943419 4010516.2 10428328.5 6793375.4 2013108.2 10315941.8 2230052.5 2323440.4 1601204.8 2600774.2 2533311.8 3347189.7 11406386.9 9631024.8 11672514.4 11972289.3 7487697 10354178.2 9268574.8 14379042.5 6117992.5 10813508.4 8271524.8 7641176.7 3945608.3 8807181.2 9931098.4 12148918.4 10380160.2 9852451.9 10326864.4 2082130 0 3570990.3 9374000.8 9034275 5205445.2 13099120.4 5883184.6 6995312.7 4798595 9477539.6 5919209.9 5289447.2 3432843.1 4208029.8 10465251.9 6626464.5 2298031.7 3698642.7 5849972.6 1383240.8 7578087.8 1905411.9 6719710.5 2489468.2 2332784.2 3140741.9 0 2844114.7 2795939.1 6693476.1 8673706.3 11914485.5 10204921.6 7163396 4314121.9 8175462.8 7451004.4 13441077.3 11304665.3 6624976.5 6944072.8 4262105.2 10200971.4 6115935.8 9663187.6 7162586.3 1500493.9 9487206.8 7036881.8 3137034 9320529.6 3304740 13230954.2 6063353.5 6084969.2 6539440.3 10163210.2 8459565.2 9510238.3 17596392.7 13162275.8 2075804.2 7582669.1 0 7320403.6 3843444 6851100.3 2968084.3 2965735.5 7294623.5 3022029.3 3689865.7 3572995.5 4143525.1 2236353.1 0 2512467.1 0 6707578.1 4197523.2 7009612.8 4988692.9 3274411 9080182.6 7316961.9 5257703.9 5254229.5 6531678.3 3474123.6 10630690.7 7926605 5134320.9 7291096.8 8430391.3 11352040.8 0 8946397.5 17774601.2 10856157.5 2526320.9 1828513.9 3592096 6135603 9246402.3 8941566.6 7583808.8 14656087.9 11473147.2 11960108 2157208.2 8248817 13516559.8 6556384.4 15265758.4 6801634.4 4805400 8320813.8 7194171.1 8853388.2 7638829.2 7520719 4030055.7 3657984.5 3267263.6 0 0 1328224.7 1672296.7 8181317.7 4132550.6 9786056.9 7490855.2 7187466.1 8433767.7 9051521.4 10331989.3 8054362.5 6203377.3 14160154.8 6263781.4 6920592.7 6569008.2 11284804.3 6420662.1 7185863.3 12346079.8 4920157.5 9871765.1 0 1115836.5 9466993.7 9288504.3 4940048.3 4071405 10290034.9 6798383.5 9344891.5 4247467.6 6130228.7 11361918 0 6557977.9 18554944.1 6090505.7 9459427.8 7484147.5 10767676.9 2119266.1 6676753.4 1212300.7 961254.7 0 6961288.1 530.8195_48.2 - - - - - 530.8195 48.2 4 530.9798_61.4 0 5454266.9 11575147.7 11877043.8 0 0 4137021.7 2897697.6 3889483.1 3146519.6 3395770.9 2647991.9 0 2455670.4 2460697.5 2514629.1 3208190.8 2034959.6 2174475.6 3723529.9 3469217.8 3713999.5 0 2692651.2 2652651.3 15643130.6 14708119.2 6745492.4 3316020.7 0 2836746.9 0 1339740.5 2729822.8 3002932.7 2470703.9 2341227.1 3255725.3 3274784.3 2390666.6 0 2831610.7 1931258.8 2487208.7 3317079.4 3067690 2229318.6 0 13635170.4 13837527 2104483.3 4874508.1 13275218.2 15472082.2 1976489.9 0 2816408.6 1974012.6 0 2936116.8 2574757.1 0 2590088.8 2601093.3 2557474.5 2726250.7 0 3301494.9 0 3187587.4 0 2842031.3 2722598.7 0 14052954.4 12278128.8 2108799.9 3150924.5 2427362.8 2627491.6 2787648.7 1973593.4 0 2378404.8 2739420.8 3051244.6 2503909.5 2986275 2998663.7 3269401.6 2393740.3 2506059.6 6672159.3 0 2292770.7 3107074.8 2826783.7 12480035.3 12392247.9 3405311.8 4664544.6 14256325.4 13431852.3 3284042 2308626.2 3092178.4 2805557.6 2785313.5 0 3083944.4 3417931.5 3298716.8 3988648.4 3341254.8 2547455.4 3428617.5 0 3605900.4 2985466.8 2888999.5 2921928.6 2713474.3 2538323.8 13653068.1 2539601.9 2864634.5 3678938.3 4190604 1962057.7 2610015.5 2683348.5 2375410.7 3123455.8 2614275.3 2859805.3 3304640.7 2592731.7 0 3331168.3 1604704.6 2975412.1 2644849.8 4400388 2622790.6 2469520.5 0 17181896.5 15125465 5309530.9 3573860.7 13970113 8468656 4867866 3632973.6 0 3654122 2841657.9 3609291.9 3282544.4 1891788.9 2615736.8 2301639.5 2449566.8 1356909.8 0 2985274 2704220.9 2177637.3 4261162.3 3478414 3047534.8 2986366 3567002.4 15802580.1 12353735.8 2684557.3 2948596.4 2918893.7 3010347.2 3105175.8 2652809.4 3374483.2 2892326.9 2859377.3 3669842.1 2543137.8 3875102 3902948.1 4261670.4 1795058.6 3432551.7 3458514.4 2896010.5 3669416.4 3294798.9 2830484.5 17607587.1 16042696.7 3751087.8 3662358.3 12916986.7 12313411.2 2329328.2 0 3076017.3 3276869.3 3116524.8 2982096.4 2634293.9 2122287.4 3003465.3 2673925.7 2999450.4 3335940.6 3691612 1694893.7 2795878.8 2447733 2668455.8 3186185.5 3070859.2 3235682.4 13589239.5 15786314.2 2274006.6 4265587.3 2623009.6 3650224.6 2539729.6 2388133.9 2333519.3 4586027.5 3293689.1 2613482.8 8729732.6 1689844.3 2494525.7 4195737.7 2512696.5 1739586.8 2295250.5 0 3984872.1 14177315.5 12960477.2 3342666.6 0 530.9798_61.4 C13127 Bropirimine 2M+H Unique NA 530.9798 61.4 4 531.0415_60 2581229.3 0 0 0 1575369.4 0 0 0 0 1249112 0 0 991536.4 0 0 0 0 937076.9 1075407.3 0 0 0 0 0 1222849 0 0 0 3248096.4 828588 1033144.9 0 1313551.1 0 0 0 1450459.2 0 0 1149402.1 1807792 0 1483247.2 1383627.2 1398763.6 1133061.1 2659024.3 2730618.8 0 0 2480243.9 4338706.6 1975289.7 0 979405 1146912.1 2132837.4 2291933.4 0 0 0 0 1024006.7 0 0 1534638.1 1251516.5 0 1118531.2 1389059.5 0 1911864.4 1727580.2 0 0 2033225.9 965559.8 0 1628298.1 1637980.1 1359115.1 0 2248918.4 923264.1 0 1151026.7 1394010.1 0 1532316.8 976047.2 0 1393210.9 0 0 1566598.5 0 1839611.3 0 0 0 0 2221037.2 0 0 1437306.7 0 1428431.8 2852332.3 1097441 1474181 0 0 0 691518.5 1568379.2 1520281.5 1000137.1 0 0 1764648 0 997725.9 1029083.3 0 1805324 1912396.1 0 0 0 645308.6 795446.8 2589557.4 2292597.5 1414564.1 1742811.5 0 0 0 0 2003224.1 1161895.3 1445175.8 0 1305983.7 1491653.3 0 0 2919219.4 0 0 0 0 0 0 0 0 1499609.9 0 1760511 1614352.3 1425163.2 1460590.1 1280216.9 1425110.1 2340209.5 1838899.2 1835530.7 1766990.4 0 0 0 0 1023290.4 0 0 690329.4 1895775.2 686462.4 0 1699886.1 1455497.4 1908256.6 923037.3 1639957.9 0 1773923.2 0 0 0 1870720.3 1316292 818547.3 3353135.2 1587384.9 1018823.2 0 3740283.1 0 0 0 0 0 973684.1 0 0 0 0 0 0 1848388.4 2375940.9 998594.5 1493155.6 0 1594258.2 0 1241730.2 575619.1 2048412.3 1199962.9 1275411.5 1148879.9 2069857.4 0 1664826.6 0 2725189 0 0 890032 992714.2 2893258.5 2542056.4 919066.1 0 1824125.4 888951.1 0 1022179.8 1625687.4 0 2137881.1 0 2148308.6 0 0 2528738.2 531.0415_60 C00029;C00052;C03733;C04089;C05923;C06148;C17328 UDP-glucose;UDPglucose;UDP-D-glucose;Uridine diphosphate glucose;UDP-alpha-D-glucose;UDP-alpha-D-galactose;UDP-D-galactose;UDP-galactose;UDP-D-galactopyranose;UDP-alpha-D-galactopyranose;UDP-alpha-D-galactofuranose;UDP-alpha-D-galacto-14-furanose;UDP-D-galacto-14-furanose;UDP-4-dehydro-6-deoxy-D-glucose;UDP-4-keto-6-deoxy-D-glucose;UDP-4-oxo-6-deoxy-D-glucose;UDP-4-dehydro-6-deoxy-alpha-D-glucose;25-Diaminopyrimidine nucleoside triphosphate;25-Diamino-6-(5-triphosphoryl-34-trihydroxy-2-oxopentyl)-amino-4-oxopyrimidine;UDP-4-keto-rhamnose M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-H2O;M+NH4;M+NH4;M+H-H2O Multiple InChIKey=HSCJRCZFDFQWRP-LPTOLDDLSA-N;InChIKey=HSCJRCZFDFQWRP-ABVWGUQPSA-N;NA;InChIKey=DDWGQQADOIMFOI-XRTQJECLSA-N;InChIKey=CRXOALRUOMUPMC-UMMCILCDSA-N;InChIKey=ZJYBJXKSWQPKFW-UHFFFAOYSA-N;NA 531.0415 60 4;4;4;4;4;4;4 531.2723_25.6 30430352.9 27512557.6 4388057.6 8263032.6 19774339.2 27696674.6 25998165.1 29470115 32065876.5 35511950.9 19852678.6 20435444.1 24106560.7 30278064.2 24559498.1 23421029.9 37000328.6 31002825.9 25061528.3 47589574.2 33652426.2 30027372 27976377.2 18395316.5 67631020.8 7173793.4 8506026.5 40572608.1 30021793.7 37859510.2 31730903 27478053.3 24824867.8 29010516 25014640 30228253 41259069.1 29317406.4 30546875.3 56507205.6 29010498.6 25838087.6 27249662.2 34591988.3 32611143.2 28164747.1 24406264.6 21787229.5 12566712.4 9870858.1 19967544 16407417.4 8725468 8788679.9 33486667.1 22792780.7 33828696.3 27657323.1 26663701.3 34056268.5 25552256.2 43521189.1 29997282.3 31316439.4 34404228.6 40008965.2 25980650.6 33817362.7 20033520.4 50253961.5 42995716.3 38007041.2 23215260.8 36229329.9 9457440.8 7255348.7 23169689.6 11248212.7 43005370.7 32568991.3 44197224.6 32352570.2 47284490.1 22744943 18771883.3 27526424.8 33538749.7 26919121.9 37904864 29245593.5 28095627.2 23047537.4 34989168.2 25664175.1 25092018.4 26155296 30733100.7 7877720.5 3537204.3 44278819.1 14936914.5 7423456.8 9596638.5 31831269.4 36652810.1 36075701.3 40092286.3 26913369.1 36850585.1 58109559.1 32404600.3 34486549.3 37306398.7 44185544.1 32865669.1 22976190.9 25627445.5 32588579 38097351.6 30250275.1 26137240.5 37917556.6 23827388.7 8235262.6 29500985.3 20761447.9 30120728 46407636.9 23237922.6 23582966.9 17662420.4 31358969.7 18461690.2 31105607.9 30410393.8 31913664.7 30993006.5 9448378.7 47806996.5 27237758.3 40453178.8 23678915.4 24587844.8 24902771 20400602 28993657.4 11193251 9920191.6 10470297.8 15969970.6 6607562.1 10180004.7 28120194.7 35711863.4 22174292.3 39348503.3 18365512.9 53034560.6 19638441.9 30692431 17258385.6 28321277.2 28279534 39138668.1 24618943.6 57907795.7 29665677.1 22451670.3 27048409.5 34305524.2 30979809 13009974.6 25742339 11831432.8 12856530.4 18350473.4 49674282.6 26726534.2 32831167 46307035 40278097 22632341.5 27457083 22549860 36420104.7 24958877.3 43812427 21494992.9 42830343.4 26265817.6 17691348.4 36043999.7 39503646.3 28590228.4 35082130.4 20783259.1 17200498.5 17250105.2 30543524.7 34835468.1 9221088.1 9007024 21918775.4 32999343.1 39459055.9 9360356.4 37649588.5 38580964.9 24490004.7 15774366.1 55536215.1 25388833.3 23028895.1 44811759.3 21679137.5 25244645.2 39936755.1 23594896.7 41076306.3 40671189.6 43536466.6 27254800.1 5199251.4 6705705.3 30706320 32232092.9 27047634.5 19526509.3 36650315.7 33361277.5 42524619.2 37110998.7 28285302.7 31429355.3 0 34662463.8 16409076.9 35785830 36664598.7 28451369.4 25047404.3 21017326.7 38083306 10791647.8 14451574.5 19352895.9 26940869.4 531.2723_25.6 C00397;C04300;C05503;C06068;C07032;C07616;C08176;C09121;C11237;C11339;C20379 Tobramycin;Nebramycin factor 6;3-Deoxykanamycin B;Estradiol-17alpha 3-D-glucuronoside;Estradiol-17beta 3-glucuronide;17beta-Estradiol 3-(beta-D-glucuronide);Elymoclavine;Dihydrolysergol;N-Acetylpuromycin;Amphenone B;Hydrocortisone cypionate;Jodrellin A;17beta-Estradiol 17-(beta-D-glucuronide);Estradiol-17beta-glucuronide;Glucuronosylestradiol;Antimycin A1;Chanoclavine-I aldehyde M+ACN+Na;M+2ACN+H;M+2ACN+H;2M+Na;M+NH4;2M+Na;M+2Na-H;M+2ACN+H;M+2ACN+H;M+H-H2O;2M+Na Multiple InChIKey=NLVFBUXFDBBNBW-PBSUHMDJSA-N;InChIKey=MUOHJTRCBBDUOW-FNUZHIFDSA-N;InChIKey=MUOHJTRCBBDUOW-BFXFFQJBSA-N;NA;NA;NA;NA;NA;NA;NA;NA 531.2723 25.6 4;4;4;4;4;4;4;4;4;4;4 531.2898_77.2 0 0 12318335.9 9323426.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16778630.3 22076192 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9722126.7 9194798.8 1965012.4 3971609.8 28918865.3 29461448.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24201407.1 27357807.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14356144.8 16366580.7 2711416.2 3377369.1 16653943.1 16649546.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14619784.9 0 0 0 0 0 0 0 0 0 0 0 0 0 3001937.1 0 0 0 0 0 0 0 0 33392137.8 36108316.2 8583432 4145107.6 20316894 2332608.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31786783.5 2394091.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20313559.7 13232291.6 3507489.3 855148.8 18492652.1 17666992.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25651819 25824657.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9270383.3 8425699.6 0 0 531.2898_77.2 C11318;C17858 DAMGO;(D-Ala(2)-mephe(4)-gly-ol(5))enkephalin;Tyr-D-Ala-Gly-MePhe-Gly-ol;Atractyloside A M+NH4;M+2ACN+H Multiple NA;NA 531.2898 77.2 4;4 531.3291_40.8 0 0 4828631.9 7065175.7 4193224.4 4943236 6489541.9 3874664.6 3780260.1 0 2234566.5 4573525.2 5928243.6 4585343.6 5243843.5 0 0 6624052.5 9654527.2 0 0 0 3562335.8 4628432.4 0 3421286.8 3382394.4 0 4760105.4 1421848.8 4189324.8 2756458.2 4341319.5 4740250.2 3675875.4 5361815.6 5101662.5 4993935.1 0 0 0 0 3303230.1 0 6299560.2 4228438.2 0 0 14077434.5 10301028.6 0 0 5852611.5 9713044.6 7329328 0 4429005.5 4511305.8 5128101.3 6555031.3 0 9010883.1 0 8546492.5 5230372.3 3045434.2 0 3095489.2 8744526 6394244.7 4246031.5 0 2751853.1 0 5072390.4 4352718.9 6295968.1 3730231.6 0 0 3986071.2 3421850.8 0 2924417.1 1950825.3 0 0 3153142.8 2630414.5 0 0 0 0 5283237.6 0 0 0 3115610.2 2703997.8 0 0 5204195.6 0 4171168.3 6758492.1 7222704 0 4905364.2 0 0 3977596.3 8535264.1 0 5710694.2 1695251.6 0 9961829.5 0 6085683.7 0 3432902 0 0 2879299.4 3346615.9 0 8834324.7 0 0 2965815.8 4407315.6 0 0 10343269 3858970.2 0 4638941.6 0 0 0 0 0 0 0 0 0 2806469.8 2118603.8 0 0 4477627.1 7982314.7 4066194.1 4107757.1 0 0 2316700.2 6748866 5112649.2 2715797.7 4401520.7 0 0 6565042.6 8193510.5 0 3634640.2 4726193.3 4089124.4 0 4197661.6 7922573.3 7030184.1 4618581.7 0 0 10858953.9 7089552.3 4396249.9 0 0 4745308.8 6455067.1 0 3773935.2 5962745.3 5375022.2 9779451.8 3722225.4 2846959.2 172314.6 5025130.7 0 4838386.2 0 267638.8 2717765.6 2843961.3 0 0 0 1006190.4 3597323.2 0 5615166.8 6279335.9 0 6698063.7 3236412.5 4816193.8 0 0 5772723.9 0 4482740.1 3487461.1 0 3326469.5 3473513 9523442.7 0 4475065.1 4647046.4 2804562.3 2719339.7 0 0 3502938.9 6161273.4 3066948.1 0 0 0 5391239.3 0 0 12776301.9 0 5298159.8 0 6911669.2 0 0 2868698.7 7879451.1 0 7498071.5 531.3291_40.8 C11297;C12552 N-Acetyl-leu-leu-tyr-amide;NAc-LLY-amide;Oxethazaine;Oxetacaine M+2ACN+H;M+ACN+Na Multiple NA;NA 531.3291 40.8 4;4 531.4069_25.8 0 17800227.3 116964889.4 106438241 2490900.2 0 0 12040197.7 0 0 1477373.8 591980.9 102010032.2 10699155.3 2915612.1 0 17866271.5 9956982.9 753537.5 0 6010505.3 18325729.5 0 0 0 5254096.1 2900221.4 0 0 2676141.5 0 16522462.1 16273184 8918157.1 9218592.9 3673662 0 0 0 0 0 0 0 7618048.7 0 1430030.9 341023 0 0 0 0 0 0 0 0 0 29036118 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5963465.3 11473017.5 26340413.8 12345104.4 0 0 12983321.4 3505466.3 0 0 19319769.3 0 13523083.4 0 0 0 0 0 22835768.9 0 0 0 0 0 0 0 12379049.8 7942243.5 0 6294200.6 0 0 0 4884865.5 0 0 0 6904204.4 0 0 2533653.3 20610225.9 0 0 0 0 0 22808402.9 0 11089363.1 7384604.4 3908243.2 11189078.3 0 0 0 36683746.9 11390035.3 0 0 0 0 0 0 0 1293156.8 0 32999133.8 0 0 0 0 0 0 0 0 0 9806460.4 0 0 0 6772090.7 0 0 9454608.6 11169627.2 12211334.1 0 0 0 16857060.7 0 31985731.3 15021502 0 0 0 3324213.1 3648434.7 5552335.3 0 0 0 0 2441024 0 0 7290741.3 0 0 0 0 11470925.9 17165761.3 0 0 0 0 0 0 0 0 0 0 2729247.2 0 13622728.4 0 0 0 5456267.2 0 18354719.8 4592759.5 6661245.9 0 88969048.8 3176652.3 0 0 0 0 5838259.5 0 0 0 0 5764435 21068606.4 5226447.8 6851306.1 13761523 0 10374748.7 0 4389766.2 0 0 8802651.3 14081225.8 145375134.6 0 5980525.6 4808315 0 0 0 0 5566041.6 531.4069_25.8 C03855;C09869 Cholesteryl-beta-D-glucoside;Lucidine B;Serratanine M+H-H2O;M+ACN+Na Multiple NA;NA 531.4069 25.8 4;4 531.4403_25.9 4503450.5 0 0 0 5176789.6 14944019.5 15174933.4 8997593.9 20809647.8 18578187.8 4839877.2 8502732 0 4303664.5 13224003.7 9867420.8 0 7101447.6 13183840 10140236.8 19093726.3 9864852.7 15044005 6708184.4 12184631.5 0 1458269.2 10035047.7 11101659.8 6232556.6 8492521.3 6844654.8 9611709 17884328.6 0 12872423.8 8353736.1 12470207.9 7678539.3 6976098.3 13944042 10925938.1 19984358.2 5572290.6 17227335.5 16431722.4 11688590.1 7464096.8 4714012.2 1240826 4674182 3854909.1 4877679.7 3787143.4 8902451.9 8739409.6 0 10287006.9 7279693.6 11566130.6 4962793.7 12584506.5 9492457.4 8922052.5 5814638.5 19479127.8 15377972.3 12672447.6 11615250.3 7178754.1 14850303.4 11032987.7 12923078.9 8702678.2 5571960.9 2512233.2 5396145.8 12736136.6 19680281.7 13024322.2 7832334 14791431.7 6191290.1 13548646.4 12055711.1 12861390.1 13382702 5457875.5 8244719.7 6226081 5947639.8 12051327.6 9355901.2 6533563 15003562.8 23779894 21338989.8 2341604.8 3564329.3 5663820.8 3836476.7 2779812.6 3079638.1 13347364.2 15830392.3 13282094.3 7454459.5 9287251.4 13005765.6 22312884.9 7268929.7 11142641.4 12491099.9 7183307 12406073.7 7780973.4 17543055.6 6186161.5 8828476.2 17418594.5 5885561.6 8110960.4 16224532.6 3034469.8 15792832.4 5805823 9660901.9 11771229.3 8391615.6 15527614 6739921.6 17770627.4 10841340.9 12944657.8 6830255.2 11879540.4 6163552.8 0 17638585.1 11429839.2 14851708.4 12475869 5634548.5 6210589.1 20078700 0 1879577.4 3315031.7 5526577.6 4351543.1 3990098.3 982917.1 13518962.6 2357941.7 8730584.7 4371305.7 9599914.3 9846905.9 8215013.7 6554841.4 13951692.2 11873177.3 4704604.9 13808933.3 0 16119203.7 14039134.6 10134959.3 15823021.6 8762817.7 11315409.6 11661885.6 14446862.6 8144080.4 2139962.4 6258343.8 12007048.3 5738712.2 11822946.6 13136251.2 23778121 11150533.5 7059164.4 11905687.6 11276628.1 7317936.1 12908558 13504285.3 4689066.8 10621908.4 10647688 0 20681118.3 10760817 17110840.8 12123431 4718679.4 3469291.3 7116265.4 3496379.3 3326558.4 3044071.8 14572155 20336223 10259114.2 14562444.5 11662517 8587736.8 12289638.3 7303676.4 0 9577872 14891003.3 10156523.2 0 10026340 19766698.6 13531566.2 8393443 15956551.9 21386278.7 12065097.9 901101.2 2460205.3 17278718.3 9714776.1 0 8525959.4 9056243.6 9521273.2 15027829.6 8531653.4 6552484.3 10145036.3 0 11636425.4 8550573.3 8952503.3 0 12234707.9 5951340.5 14540938.8 14693684.4 1345464.9 5279940.7 4433705.2 7283180.7 531.4403_25.9 C15877 Anhydrorhodovibrin M+H-2H2O Unique NA 531.4403 25.9 4 531.8307_41 1558555.5 0 12347420.8 0 1647308.7 6366014.9 612664.2 957495.7 365567.3 4662233.5 3859782.1 2186840.8 2833591.9 1355076.1 2282413.7 186426 3974662.3 2823136.6 2014938.8 1142431.7 2552613.5 575908.3 2035145.3 1749619.9 2281921.7 7268443.8 0 3031627.9 10880063.8 2548258.3 305532.8 84205.9 4034884.5 2756756.2 3855428.4 2367404.5 2119934.7 3606211.1 1140174 2432457.2 0 0 1206785 0 1677299.4 2778492.7 3092913.3 1298911.7 0 19752545.4 0 0 1719086.7 0 1378165.6 0 2127619.9 1120479.7 1679627.9 4744813.5 2308438.3 2911044.6 0 2728586.6 0 1862856.6 5741407.1 2254283.7 2167016.7 2876790.7 5438388.3 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4302658.7 0 3368784.7 3793539.9 4937772.4 475430.5 0 1055903.9 2344347.3 0 0 3867403.5 0 1267865.5 3185719.2 1668023.3 0 0 0 0 0 1658908.9 531.8307_41 C20023 Prorocentrolide M+2ACN+2H Unique NA 531.8307 41 4 531.9156_67.5 1120488.5 2548564.1 1409692.9 2945887.6 1642322.7 3118413 1524491.1 3439297.3 898448.1 693626 1555166.5 1158616.5 2642278.5 2191065.4 1739904.5 2386337.2 2621150 1510485.1 628622.2 3031900.2 1618804.8 3069886.3 1521559.8 1743162.2 1382436.6 1979883.4 1854239.6 2028990.8 2976011.6 1130641.8 4304139.2 3107249 1393927.5 590656 3024951.5 1831667.3 2408693.1 1101754.7 2155493.9 2911118.9 415239.2 2287668.8 885337.8 1801570.8 350540 1318628 2950377.1 2328683.5 1424288.3 1242846.5 2358442.7 2225767.1 2275786.9 1716747.1 1899737 2150668.1 1389098.9 1271774 1263696.6 2635960.2 2151440.1 1453926.6 1956762.5 2085892.3 3030261.1 1385080.4 4151041.7 1082233.3 5351941.4 1653539.2 1298838.7 1322894.1 1680019.7 1247540.6 3541940.8 2135150 1679669.9 1601259.9 2864627.3 1359702.9 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26910221.2 32015129.6 20200546.6 30226543.8 20158994.2 37915981.8 23796073.6 35056381.8 40912300 25864442.5 39107960.5 17203840.4 30288421.9 19777715.9 17357923.2 19050417 26938992.2 26247256.5 18376474.7 0 25258440.9 26008207.7 55150604.8 18931333.3 27378875.9 31049806.1 31412276.4 44338065.5 48209056.6 36690552.9 61114087.4 45635162.9 532.2782_36.4 C03755;C17485 3-Deoxydihydrostreptomycin;Ignavine M+H-2H2O;M+2ACN+H Multiple NA;NA 532.2782 36.4 4;4 532.3376_40.4 11492633.8 7986747.9 13680802.2 14259543.1 9594507.8 10179435.9 10175743.1 8079178.8 10238145.3 11707678.6 12293423.9 13949586.2 12273997.4 10207032.8 11203936.7 7456476 7432555.2 11202704.5 12139696.8 10951934.1 9899421.1 7183760.7 5275507.5 9916854.2 11496684.1 13746192 30750251.4 8668041.9 6638367.4 10680164.9 11880273.9 7395033.1 12616353.6 11855718.6 0 10832795.5 11734535.4 13863540.4 17396671.5 12784941.4 11992340.8 0 9456324.6 6442966.1 11509666.9 12658805.8 10190816.9 10481242.8 10176607.2 13894297.8 0 8988185.4 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10265545.1 11035483.8 11423941.2 9818678 9032975.9 4233323.6 13881075.1 16762247.6 0 0 10127278.5 7760173.4 0 10608999.1 10591219.7 14186360.8 18073384.3 8827552.9 5083552.3 8884907.6 19343329.2 13990045.4 12420733.8 7060050.3 0 9033857.2 5717927.7 14861581.6 11303268 14923299.5 13144952.3 15029228.3 9920945 0 11075712.9 9823627.1 13799783.2 0 7366108.3 16807211.9 0 0 9031027.5 0 0 10189320.4 3511800 16576274.7 12350008.4 13043451.6 18214569.8 13516173.5 15276038.7 13559355.6 6733432.8 0 8212508.5 10835617.3 0 11695348.1 8196804.1 0 18402094.6 0 13087004.5 0 0 6152807.9 8797516.3 10738259.2 14527739.7 11062459.1 9783936.3 7582565.5 6867976.3 7671588 12025746.6 0 0 13032801.1 8851204.1 13860634.6 14067340.6 15256807.7 4762952.4 0 0 0 0 0 532.3376_40.4 C08671;C08682 Condelphine;Erythrophleguine M+2ACN+H;M+2ACN+H Multiple NA;NA 532.3376 40.4 4;4 532.4115_25.6 0 3466817.6 30884753.6 26679762 0 0 0 2068665.7 0 0 0 0 29307831.3 1270450.6 0 0 3005207.9 235008.8 0 0 0 2927112.4 0 0 0 0 0 0 0 0 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532.4115_25.6 C08630 Lupeol acetate;3-Acetyllupeol M+ACN+Na Unique NA 532.4115 25.6 4 532.4443_24.8 1995607.6 0 0 0 1699473.8 4142478.7 4648915.4 2465676.1 6485485.6 7500622.2 1589713.1 3231173.4 0 848217.7 4367336.5 2757978.3 1410614.4 2089128.7 3611434 3308788.1 5636066.8 3114053.1 4138322.9 1164778.9 3888960.7 5900624.8 0 3643013.9 4387955.8 1617418.2 2777148.3 3001318.5 3282723.3 5005816.4 1738382.7 2171262.7 1990986.8 4179073.1 2007471.7 2227815.8 4308607 3723398 5646796.5 1351755.6 4841322.5 4752424.7 4493337.6 2083888.3 0 0 499661.9 569089.4 795477.7 689128.4 2188925.3 3323551.8 3253625.2 3606664.7 2524868.7 2640214 1030904.7 3588009.7 2322735.5 2235677.6 1024601.4 6253380.8 5443176.9 3362823.9 4259278.7 1635594.7 3324899.9 2265282.2 3839412.6 2961226.3 1332990.4 845358.8 1254127.2 4332151.1 6425445.9 4739785.1 3102023.7 3722059.9 1352199.7 3952237.2 3444202.9 4929907.1 4659192.3 1989106 2731241.9 1656294 2031099.3 2816091.8 2603731.7 1349354.4 4881128.4 6315341.5 7928879.2 0 0 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7898938.6 12520716.8 6857825.9 9163240.3 11881939.2 21189076.5 6291785.4 10558184.5 10748635 10262227.5 4859710.6 14072037.2 4175334.2 23258714.4 16777594.4 12994311.3 9056627.3 4869582 10445519.8 7734743.2 16447754.3 4168329.7 13280013.7 13598038.2 0 13437733.9 14595253.6 9892638.5 4874914.8 7746922.4 6662070.5 4775919.5 7376924 9135102.6 7014302.3 14988993.8 9853876.5 7898324.5 7868229.6 0 9705087.2 10498891.1 11682878.1 8169555.1 10442710.6 11124781.7 10363787.8 10126384.6 11415920.8 12188206.5 11774252.9 10024880.8 10207418 11596656.9 8722322 7229612.8 12048135.3 10493193.3 9643141.2 10037832.6 8103547.3 8639539.6 7145522.6 15598500.6 47992474.6 10313395.5 12311871 9001093.4 10222922.3 10931198.3 9390690.3 12448860.4 7823880.5 12591382.8 9619891.2 9490378.2 9585286.5 10272307.7 7930603.4 0 7308680.4 11759833.1 10591570.4 11012123.7 11468740.1 11321899.2 23477740.1 9562444.4 9211151.7 7273736.2 5407551.8 10953787.3 0 16622104.4 4830890.5 11195655.7 5345214 8084100 5813826.8 6937569 16249811.2 11184371.1 8613436.6 5682347.3 10611522.3 3265668.6 16866556.8 12482127 10886195.7 6598311.4 6895032.7 5601310.4 15114924.2 10886063.9 12289440.6 17996105.7 9623441.6 10495052.7 16733571.6 20425828.1 9503952.5 0 10225703.9 6036733.2 15801914.9 12371312.9 9651542 17588776.3 9701528.4 8930015.9 7662952.8 6359646.8 15622926.8 13278597.2 533.2822_39.8 C08895;C08908;C17030 Deltoside;Protogracillin;Nigakilactone E M+2H;M+2H;M+2ACN+H Multiple InChIKey=YPCSVWREJGHDEO-UHFFFAOYNA-N;NA;NA 533.2822 39.8 4;4;4 533.3406_40.6 0 0 6506313.9 9955679.7 2856271.9 0 0 4517600.6 3477146.3 0 0 5327621.3 1414857.3 0 0 3225195.2 0 0 5108389.7 355136.4 0 0 0 0 2341523.9 2853389.6 0 0 0 0 0 0 3234468.3 3549954.4 0 3506842.3 0 4482832.1 0 0 0 0 0 0 0 0 4151887.5 1067887.8 803681.3 3310918.7 0 0 1849225.4 3411616.6 0 0 0 0 0 2033960.7 0 2422736.6 0 0 2335275.9 8564525.3 0 0 10045076.4 2756906.9 0 2367447.4 0 0 3661016.3 0 0 0 0 0 2602047.4 7334926.4 2941125.6 0 0 0 2978303.1 6089160.4 0 0 0 0 0 2442257.2 1395517 0 0 0 0 0 0 4671424.5 0 0 0 2996506.3 0 0 0 0 0 0 2775642.4 0 0 0 2599699.9 0 0 0 0 3042430.1 0 0 0 0 0 0 0 0 2167151 0 2872852.4 9351004.6 0 0 0 0 0 0 0 0 0 0 0 9050301.5 0 2154515.2 0 0 0 0 0 0 0 0 0 1241421.4 931281.9 0 1426789.4 0 0 0 5891978.2 0 0 0 0 0 0 0 0 0 0 0 0 2610872.1 0 2200230.7 0 0 0 0 0 0 0 0 3404743.6 0 0 2418445.9 0 0 0 0 0 0 0 0 0 0 0 0 3309779.5 0 0 4879523.2 1489546.8 0 0 0 0 6818316.3 2471144.4 0 0 0 0 3523167.8 0 3816322.2 0 1836698.4 0 861553.2 419669.9 0 3865451.5 0 0 0 0 0 0 2803097.2 0 0 2714655.2 1492744 0 0 0 0 0 0 0 533.3406_40.6 C17713 dl-alpha-Tocopheryl sodium phosphate M+H Unique NA 533.3406 40.6 3 533.3828_26.3 0 0 0 0 0 5308900.9 13661511.8 3309664 5794373.9 0 2576018 3596480.2 0 0 0 0 0 0 1808374.5 5610200.2 0 4104417.4 0 0 0 0 0 0 0 0 8687373.3 1671914.2 3995584.7 0 0 3066668.8 4534574.8 1185957.2 0 0 0 3851915.4 0 0 9930153.4 4311604.1 0 0 0 0 0 0 0 0 910970.4 0 0 0 0 2945889.9 0 0 0 0 0 0 5441056.4 8042762.9 0 0 0 0 0 0 0 0 0 0 3809543.4 6138035 0 0 0 558315.1 0 3503696.7 3651239.7 0 3485149.3 0 0 7074095.6 0 0 6859869 5056999.4 5926863.8 0 0 0 0 0 0 4462921.4 0 1879582.5 0 9945154.1 0 0 0 0 2151383.9 0 6475948.2 0 10356166.5 1099307.1 0 5064139 7892553.1 1806607.3 0 0 0 0 8742462.8 0 7428707.3 1533061.4 0 0 0 2042139.9 0 2134174.8 0 0 3280346.9 0 1962545.8 0 0 0 5613985.2 4041254 0 0 0 0 0 0 6717913.3 0 0 0 0 3515906.6 6487655.7 0 5242770.4 5871978.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3001067 0 0 0 4352102.5 0 0 0 308208.2 0 0 0 0 1888117.6 0 0 7408449.4 0 0 0 0 0 0 0 0 0 2984382.8 6779124.6 0 0 2461947.4 0 0 0 0 3505677.6 0 0 2350181.2 0 13175658.1 0 0 8607564 2542220.9 2624069.9 0 0 5401029.6 0 0 0 0 0 0 0 0 0 0 0 4228011.4 0 0 0 0 2894104.6 0 0 0 0 0 533.3828_26.3 - - - - - 533.3828 26.3 4 533.396_65.4 4654855 5432252.4 5541885.1 3458854.6 3404093.7 4086909.9 4279841.5 3734309.7 6147485.8 3842151.4 4261453.8 5299789.4 2907939 7916858.7 3147675.3 9379967.7 3571931.8 3826126.7 6008391.2 3963237 5749717.6 2589759 6550924.9 3338999.1 5605250.9 5052732.1 5025784.4 3912883.2 4033557.8 5641746.3 3769622.1 2299007.8 5789701.1 5667597.5 4935992.9 3453577.8 5486717.4 4411333.6 4606699.1 13255307.2 5509982.9 3679819.4 4190519.5 3926833 3771572.1 4596151.7 3297287.2 4312425.8 6034765.9 5598026.8 2359192.1 4226149.4 6100986.8 4323935.5 4856000.6 4674783.7 13855691.4 4280982 4069464.1 2873089.8 3733622.2 3589385.4 4305900.3 3999147.5 3348279.4 4597839.8 3967117.3 4895177.9 3903753.2 5066096.8 5573736.1 5985603 5147450.6 5366118.2 4744752.6 4636345.6 5255199.6 3710174.2 3464139.1 3047799.7 5305509 0 3751077.8 4912198.5 4547105.2 3682428.4 4584966.3 4324986.6 3618847.3 4110249.4 4087434.5 5495621.4 5198284.9 4379434.8 5038101 10192116.1 4681812.1 3665831.3 5043127.1 1750058.6 2994208.7 4347880.3 4919222.7 4065643.6 3572533.7 5674033.1 4157864.3 4364819.5 3670648.8 5138697.5 4808044.5 0 5445897.8 5430848.3 3613248.3 5326991 5843910.1 3853993 3847046.3 4180883.2 4964717.1 4575908 4378237.9 5220679.7 15959202.4 4986410.3 4970213.7 3456644.7 4547787.5 2766323.3 4453843.5 4891588.2 4604696.1 5109203.2 3507436.5 6987704 4770973.4 0 4082425.5 5241915.8 4666134.6 3194071.2 4600638.1 3861128.4 4791136.9 4402247.5 2913330 5025522.2 3733364.2 3212002.8 3885358.6 4274109.4 0 3506196.4 3748793.8 4751817.6 3741501.6 4115486 2848893.9 9958261.6 4681183.8 4659811.1 3966603.1 12753888.9 4916664.7 5246624.7 5630080.4 5367578 5022122.2 2835626.6 5465041.1 6004773 4763516.1 4467951.7 3970089.2 4083264.4 3644600.9 3714263.5 5012501 3851321.6 0 9158166.2 4643567.9 4716805.6 4070661.9 5485752.5 4367724 4766933.5 4551572.6 4893863 4266344.6 4980456 4766175.8 7119736.9 3611200.1 4039039.4 4870215.9 3032096.8 1558094.4 3340845.4 5468808 4704715.5 2912957.1 3488405.9 6745099.5 5647904.5 9804032.2 7138965.6 8883129.9 4501407.7 4422351.9 5019379 5269084.3 3183868.1 4037738.1 4938612.9 3728932.1 3437370.6 4554610.2 3187718.4 4446693 4390581.8 5394902.4 5576910.2 2394688.2 3499505.9 7629600.1 3416319 5112567.6 4732656 3142641.5 3604999.7 5715123 3645671.2 6297721.5 4470364.2 6450503.4 3670667.9 4846470.1 3134853.7 4349968.2 3898079 11697421.4 4421741.2 4971288.5 2786387.5 4467446.1 533.396_65.4 C15958 Thermozeaxanthin-17 M+2ACN+2H Unique NA 533.396 65.4 4 533.4302_65.5 7210744.3 3194422.4 0 0 261685.4 2959886.6 0 7729182.4 0 15029025 5254867.1 0 3191849.5 0 0 6964561.3 1310041.5 0 4339518.3 4290328.7 304835.1 3934986.2 0 819552.7 0 885089.8 766826.9 0 1847099.6 0 1411837.1 3781618.8 111168.7 733328 0 713121.6 5859551.3 1792129.7 5332781.7 0 0 2284797 196865.7 1666020.5 3960504 2962260.3 6590328.5 0 0 2876137.5 0 3811974 0 2175413.3 1428128.2 0 2055507 0 0 2129073.9 4599987 2945187.2 0 0 3771300.1 0 1727827.9 4734401.5 541673.9 5145772.3 8101106.3 0 6153987.8 1417590.7 0 0 493029.4 2804809.3 0 0 2631573.9 1187572.3 4261815.9 0 2141573.4 0 1868666.1 3929448.5 734087.3 282949.9 0 2424880.6 4336014.8 62511.5 0 2894023.8 3343995.1 1146054.5 9909543 583898.6 842179.4 780109.1 0 0 0 0 0 11917831.3 0 3601693.6 4804379.9 0 0 609894.6 3869500.7 2708354.6 0 920881.8 0 0 1458061.5 1854138.2 1461915.4 1404335.3 12492006.4 0 635208.4 2495680.6 3439093.4 3465360.1 0 0 3449092.8 8744283.3 0 3415177.5 771394.4 0 0 0 0 0 1566735.3 0 978838.1 1828377.9 1264152.6 4337021.8 3298607.9 3236265.6 1362853.1 0 0 0 0 0 1229009.6 486560.9 5935533 0 1473185.6 0 0 0 1962329.2 0 0 0 0 0 0 0 0 1131478.1 0 3821096.8 1781348.2 0 0 0 0 934301.8 0 5195424.5 1253423.5 0 3569090.5 0 13458552.3 0 0 4532497.8 0 477003.6 4969418.9 0 0 3012389.4 0 1763333.6 1934085.8 4509366.7 1769345.8 0 0 0 0 2256231.8 0 1409725.8 0 5519306.2 0 0 1774718 1590429.9 16393643.2 0 0 0 0 0 0 0 0 3893623.4 1577922.8 0 0 0 0 0 0 0 0 0 2665167.6 4085278.3 0 6657468.8 3731027.7 1781442.1 0 0 0 1384225 0 533.4302_65.5 C05802 2-Hexaprenyl-6-methoxyphenol M+H Unique InChIKey=WVPRAWNIVDFQBO-DUBIXASGSA-N 533.4302 65.5 3 533.4561_25.7 4336984.1 828597.1 3744053.4 0 9181423.1 14026815 10733132.2 12479171.2 18295175.9 19275168.4 7791210.2 9294547.9 2204169.7 3101538.5 10946977.7 7418552.8 4488999.1 12957278.6 12842675.7 9647330.1 16958833.7 9634961.3 9814598.9 3521420.3 8952080 596795.7 3277024.8 7868051.3 10233312.6 6614301.1 5099342.3 13545288.2 10263639.7 14708959 3833735.2 9000262.2 5767015.2 9488339 16601708 4812784.6 9446045.5 14301237.5 17590678.7 5681170.3 15376236.5 14729511.5 11040186.8 16803817.3 0 498869.3 3063463.7 3324483.3 0 5511791.6 5935158.6 9015653.9 8640490.5 7087796.4 6171143.3 10517520.1 4094764.9 14481443.2 9575721.3 6347374.7 3574098.3 15976616.2 13485149.9 10058336.8 11403656.5 7325788.6 10664996.4 11333623.7 7061606.3 4328037.8 2384540.6 0 5336972.2 7276969.3 20045653.2 10819324.3 8893688.1 8227536.5 5599690.4 10280027.7 14879814.8 11807824.7 16713399.4 4904084.3 8019659.6 5646269.9 6123003.6 9259883.5 6526971.9 2598109.2 12586425.9 19332946.7 27048629 97879.7 1644644.3 2781557.9 1675749.7 1163183.8 0 7571965.4 18645109.9 10461794.4 8214847.4 6872985.7 15184660 14890503 8563096.9 13672741.7 12171695.4 5272251.8 10019553.1 5172652.1 10717802.4 6316993 8529430.2 22516246.4 4352804.9 9514142.7 15473003.3 2658139 15172385.9 5460471.3 4024340 11150140.5 7620825.9 10926707 4805472.7 19386475.6 7194557.6 15519687.9 6520340.4 11509630.6 5526245.8 744800.1 17667515.6 11686094.5 8720784.9 8530045.7 3851670.1 3877208 12088223.5 5442251.6 3320248.5 766149.5 4801864.4 5176462.4 5336887.5 0 9217524.7 5576771 6724000.1 5648659.4 7361304.4 9463582.3 8993226.9 7358347 10838205.4 7802010.7 6769297 10036065.1 6014519.3 10143794.5 8423693.1 7854006.9 31184721 6432629.4 8099866.4 7158492.7 10833788.1 7660726.6 0 5764271.9 8331104.5 5905278.4 8110862.8 9437759.8 36723987.5 7664625.9 7613037.7 8015133.6 8338735.4 7708110.6 7221758.3 7343196.4 5704052.1 7193581.4 7284827.6 6969699.4 13195796 8450689.9 8843703.7 8840435.1 0 7401122.6 0 2017291.4 0 0 9044737.1 17702160.7 20739077.4 8309305.7 7196773.3 7309432 6272989.7 9208208.7 6322867.9 9402717.3 15454862.9 6800124 9486857.9 4988832.7 12480539 9876504.1 4020929.9 23539676.6 18437058.3 9246775.2 0 0 19497004.1 7093469.8 2903035.5 8087258.6 10279994.7 9268788.2 10056464.6 9702724.1 3051133.9 8545613.1 0 7137884.7 6625816.3 8946238.2 6597022.5 13174897 3492803.1 11872274.8 10178051.8 0 0 1220649.1 6960430.7 533.4561_25.7 C15886;C15900;C16895 34-Dihydroanhydrorhodovibrin;Spheroidene;Plakinamine B M+H-2H2O;M+H-2H2O;M+2ACN+H Multiple NA;NA;NA 533.4561 25.7 4;4;4 533.8965_61.4 2904183 5380716.1 6186043.9 7365682.2 1091868.4 0 3497092.3 1799310.1 2216468.8 3188980.7 1493255.7 3108266 2803997.4 2736675.9 4423700.2 2549044.2 4271634.5 426394.8 4335101 585170.1 0 3253508.2 5138435.4 4877495.6 0 0 4933708.4 1246132.1 2227364.4 1636304.2 1012221.6 2987629.2 0 0 0 1760315.1 5035207.7 3333241.8 3386420.7 0 960269.2 0 1585462 0 4215219.9 1729354.2 982836.2 869245.6 6230527.9 6295960.9 0 0 0 2674416.8 2902365.1 4750252.3 688003.4 5694307.3 6075708.8 0 1363324.4 2997634.2 1082062.4 2111794.6 3785418 0 3953984.6 0 911288.1 7474659 0 1519653.9 1006283.5 3349386.3 2864920.9 0 2335777.8 0 863727.1 2110672.1 0 0 0 3767678 838884.5 3893689.9 1917604.1 3354613.8 3433690.4 0 0 2751269 8638188.7 1706963.3 1782134.3 0 4503008.5 3078132.6 3130394.9 3036389.1 2492050.7 4849330.2 0 4222202.1 0 2806745.8 2730055.9 0 4389611 0 0 1960920.9 2235840.9 2013912.7 5570770.8 3602001 3972866.7 4676916.9 578456.6 0 542990.4 2607240 0 0 584344.8 1101384 0 1742521.2 6509095.7 0 4371779.8 0 2808222.5 222735.3 3063021 2347738.9 3611814.4 0 8389944.1 3218646.4 2302696.2 3096837.3 0 976066.8 3096975.5 0 0 3776456.8 0 3081912.8 0 3583543.4 5785008.5 2516860.9 1484985.9 5729939.7 4420602.2 3804306 0 0 3577905.7 0 1210943.8 2668559.6 0 0 0 514858.9 0 1314533.5 1066107.9 3797052.2 8599308.3 3649647.8 1536109.1 0 0 1123754.4 2667888.2 4997641.5 3293191.3 0 5796255.4 0 0 0 2695388.4 1167900.9 3596576.8 2529659.9 1172901.2 0 0 2489756.2 0 2136462.8 1815640.9 0 3498591.3 0 256311 2380439.6 5197561.4 2209305.2 3098579.1 1522671.2 3198248.5 3331602.1 5275262.7 0 0 0 0 1368992.6 2146719.5 0 2139078.5 0 4817312.4 1439125.4 2807977 0 0 0 5401659.3 0 6480579.2 3760751.2 0 2096395.9 7959824.6 2240004 4527523.3 1849182.7 0 1043645.1 3642146.6 2493013.8 2396238.4 669001.4 0 2318789.1 1341635.1 0 2240661.3 3468055.9 4494362.8 533.8965_61.4 - - - - - 533.8965 61.4 4 533.9116_66.4 0 0 3577877 0 0 1442598.8 2791948 2233886 2275565.2 0 2116577.5 0 2130777.4 1778153.4 0 0 0 2323176.2 0 2063651.3 3651403.8 2340756.2 2312988.1 0 0 2179956.8 0 0 2409815.9 0 2275026.8 1874841 3420681.5 2476003 3284140.4 2188725.7 0 4087615.8 1803000.5 2741011.5 0 2066870.8 0 0 0 2478013.1 1602793.5 2428918.5 0 0 2839195.1 2844889.5 0 2764526.7 2486946.1 2867019.9 2335380 0 0 0 2109369.2 1980012.3 3124451.5 1478932.4 2009402.2 3554811.1 1710750.5 2675920.6 2112105.5 2719930.8 0 2167087.2 1974253.8 1379071.9 2584530.1 4169939.4 3077395.6 0 2030701.6 0 2798191.9 2300819.2 0 0 0 2422376.2 1261088.1 0 1780356.2 0 2753976.9 1743191.7 0 0 0 3058156.6 2308017.4 0 0 0 0 0 0 2563732.9 2954427.2 0 0 2631757 2599255.3 2772798.2 2358067 0 2304676.7 1788576.7 1731442.9 3488731.5 1673721.2 0 2428032.4 2539930.4 1669390.4 2441157 2628713.6 0 2396017.9 1627926.3 0 1654417 0 2798153.2 0 0 2756477.9 2432287.1 0 1974415.5 0 0 2772548.1 1920666.5 2313327.5 2277302.1 2789003.5 2065426.6 2990665.5 3199384.7 4960732.6 1974134.8 2471268.5 0 0 0 0 0 0 0 2371198.6 0 4355168.4 1941685 0 0 0 0 3235606.4 0 1905088.2 1791149.1 0 2224610 1658241.8 0 0 2255797.4 0 2581102.6 2091164.2 2525055.4 0 2531011.1 2801427.3 0 0 0 2485979.2 2861325.7 0 0 2652637.1 0 1810880.2 3361201 2741680.3 2107961.4 4224941 0 2070546.1 2572047.8 2219594.9 0 0 0 3424548 0 0 2682115.8 557454.3 0 0 0 2709897.8 2751206.6 0 2375301.3 2623039.4 3085238.4 0 2599882.2 3040110 2137616 0 2923247.9 0 3253768.4 2608296.4 2893022.4 3281477 3373411.8 2864678.9 1936850.9 2593166.3 1600327.7 2144737.6 1493088.4 0 1694534.1 2177924.1 1946748.9 2125388 2081161.2 2587548.2 1943278.3 0 0 0 0 0 533.9116_66.4 - - - - - 533.9116 66.4 4 534.0203_48.6 3413800.4 4928002.7 4927473.9 4293341.1 2233082 2387527.9 2910996.3 2962865.1 1710207.6 2852937.4 2807083.3 3112350.2 2643668.8 1931357.5 2605197.2 2335306.5 2415680.9 1613908.1 2352521.4 2694841.1 2222554.1 2673956.6 2087255.7 2774984.6 2729287.8 7909783.6 5896017 3390679.4 2180660.9 2153550.1 3412647.9 3189642.1 1172116.8 2171161.3 2757246.5 0 2799735.1 1040750.4 3708120.1 2915236.9 1088693.6 3980228 2646076.2 2821705 2097159.1 930574.9 1801986 1557765.9 6044545.7 4514460.6 4595320.7 3831278.3 0 0 3208849.8 2448655.3 3475749.6 3712256.2 1827244.4 2958663.4 3950817.4 3408376.3 2888951.4 1996914.1 3686056.3 3590443.2 2971650.3 2740735 3411601.9 2211200.1 4065017.6 1234472.3 2563763.1 2912846.6 0 6220789.4 0 2532658 3236674 3648089.9 1406373.7 1803913.2 1892308.1 831984.7 1823101.4 3331062.4 2411963.5 680380.2 4050044.6 1837447.1 2449184.2 2159087.2 4340518.7 1669974 3037558.8 2296786.8 764960.1 6163445.3 5839592.1 0 6363544.5 5834627.1 5290243.6 0 2061520.2 2686255.2 3594738.7 3596386.5 2599844.4 2994091.2 2178197 1872804.8 2348553.8 2666762 3154884.8 1454535.3 1506684.2 2167928.8 1913901.2 2489126.5 2136915.6 2517785.7 3205898.2 4011359 3005219.6 1599198.3 3647093.1 3068938.7 2542381.9 2778431.5 2358958.7 2232197 3072619.6 3064368.5 1949576.4 974906.9 1823819.8 0 1260207.4 1405775.9 3414888.3 2033105.2 2933220.2 1882856.4 1734671.1 1616359.3 6538376.4 6292943 4949069.6 4628042.1 5702644.2 3179208.3 1952795.8 3369254.5 4490406.8 2728503.7 2427882 2851595.4 3237871.9 1875592.5 2122725.1 3477668.4 2713483.3 2325417.7 3164457.9 3492223.5 1863937 2212948 1878296.5 1977172.9 1880402.9 2941286.6 2643287 6006387.3 5228664.2 1175122.8 1922214.7 1620628.7 2171855.1 2419762.1 2306781.2 2193369.7 2103239.6 1998516.1 2588597.7 2186361.1 1509760 3097819.7 2298960.3 2944438.8 2590190.5 2085732.7 1764641.3 2868886.2 2433120.2 2031303.5 6313847.3 7438934.4 4895623.9 5698660.9 6478913.7 5988714.9 2596912.5 2424132.8 3087758.4 2505967.9 2462060 2159277.5 2580871.1 1964551.3 1805762.8 2001983.2 2759871.5 2187512.8 2434071.9 2197375 3453221 1382834.7 2408108.2 3201511 2213465.7 2321956.1 5857769.8 4202581.1 2528878.9 2500963.7 1596882.7 1592826.5 1769215.7 1649883.1 0 3365280.6 1395214.1 1328323.4 0 2437773.8 1188942.8 2078927 3293410.6 2862690.9 2660177.8 2600892.1 1650999.4 5333877.7 5599842 4561442.8 2044311.1 534.0203_48.6 C01345 dITP;2-Deoxyinosine-5-triphosphate;2-Deoxyinosine 5-triphosphate M+ACN+H Unique InChIKey=UFJPAQSLHAGEBL-RRKCRQDMSA-N 534.0203 48.6 4 534.2311_78.3 2281827.1 0 0 0 1704809 1969774.8 1839699 0 2053954.6 0 0 0 0 0 1789214.6 1503897.5 1515475.6 1927945.2 1572453.1 1982940.2 1930499 2027596.4 1517718.6 1330371.3 2150854.4 0 0 2178045.6 0 0 2104295.2 1638260.4 1127272.2 1638923.6 1788536.4 1266274.2 1272324.6 2248716.3 2063602.1 960064.6 0 1829562.3 1313197.7 1614524.9 1731209.9 1913488.4 1791261.4 1590080.7 0 0 0 0 0 0 1395301 1210317.8 1769252.5 2242862.2 1606442.5 1926260.2 1921792.8 0 1847235.3 1264824.4 2371006.5 1983864.8 1499523.1 1888453 1789550.6 1873510.3 0 2049784.5 1812514 2052945.6 0 0 1297017.1 2163119.8 1877893.4 1909253.2 1582771.2 1871563.4 0 1507831.7 1633084.5 1967452.3 1906696.5 1885635.2 2574768.9 1433776.1 1814936.6 1025422.2 1323170.7 1795812.2 1464078.8 1790465.2 2296350.1 0 0 0 0 0 0 0 2291134.6 1593398.3 1997135.9 1756134.2 1836110.5 2210452.5 2216546.5 1693653.2 1976284.6 2200358.8 2159232.5 1726911.9 1512834 977836.9 0 2015183.2 1501651 1522894.7 1662944.2 0 1628716.6 1339404.8 0 1804953.3 1061769.3 1880740.8 1344198.4 0 1779527.1 0 1505410.7 0 1523287.9 0 1924264.4 1916371.4 1678816.5 1440615.5 0 1633863.9 2210702.1 1987034.3 0 1333306 0 0 0 0 1676472.5 0 2318404.9 0 1443237.8 0 0 1783105.5 1686035.5 1812780.8 0 1739390.9 0 3060092.8 1792466.8 0 1736940.5 1994778.9 1686640.1 1746092.2 0 0 0 0 0 1640580.9 1526835.3 0 0 1808639.8 1647552.4 1555261.8 1684709.5 1417523.4 1360386.9 1707991.6 1884906.9 1475697.2 1729179.5 1277996.7 0 0 2189510.1 1710046.6 0 0 0 0 0 0 1968917.5 1328638.2 1855695.7 2313298.4 2124087.6 1991937.3 2210518 0 1899410.9 2036392.7 1941637.5 2259869.3 2153417.8 2405161.5 2195424.3 1559128.5 1616596 2345543.8 2027148.1 2229010.9 0 0 1491054.6 2025315 1380721.8 1596808 1414664.8 1934816.4 1593617.3 1745613 1426036.8 0 0 1619916.6 1582723.9 1541735.7 1045712.7 1879453.6 1547314.7 1673029.5 1552823.5 0 0 0 1336557.5 534.2311_78.3 C03137;C07829;C08766;C09551;C17507 N-Acetyl-D-tryptophan;Mephobarbital;Harrisonin;Spicatin;Palmatoside G 2M+ACN+H;2M+ACN+H;M+NH4;M+NH4;M+ACN+H Multiple NA;InChIKey=ALARQZQTBTVLJV-UHFFFAOYSA-N;NA;NA;NA 534.2311 78.3 4;4;4;4;4 534.2937_42.3 610302750.7 1061801450 989680875.1 967400874.8 313992223.4 247921920.8 333185893.3 456266170.8 408745067.5 344541048.9 404418538.9 369654575.3 279969670.3 330080319.9 356594363.7 331788427.5 331037489.5 352956724.6 365420332.7 413438142.7 418996580.9 320786773.9 316583532.2 327714264.4 412506258.1 1093555957 1075403994 511094032.2 342411750.2 383373866.9 409729834.1 433127060.1 372822637.9 372874503.3 552300364.1 301481393 349217122.6 368071035.3 486619837 398831908.5 366590260.9 381823442.9 362090403.4 403335476.3 416297523.6 363878323.3 439810878.5 384796842.3 996921833.2 1116798575 1420806379 1083278096 1017904819 1006943042 367406836.2 391744707.9 377981210.5 389868968.2 181846588.8 296365348.9 402606498 334898497.3 494417422.5 329049508 340774515.6 495015619.2 409215026.9 365092545.2 254201028.7 348428638.1 388676336.5 375967456 375500601.9 295033807.5 1012868431 1038305191 310650192.3 417596459.5 436229117.6 376192753 410262221.4 300485881.9 596111203.9 335545859 345531842.9 450170385 366390646.7 365753846.4 372873028.9 357251653.5 442602914.2 382871663.3 561934307.5 257412250 359470153.2 437101575.6 440332666.2 1067133218 1078951526 1293907656 1110717272 987580342.9 994638448.5 306436948.8 367510358.8 433221382.8 472042027.2 523030289.2 306413696.6 442531250.2 349093354.4 345108030.1 366462696.6 461799872.6 435890673.2 343796580.6 404249121.5 361184446.6 405815526.9 350629492.9 371027835.9 386910453.8 378514680.5 1038432472 463788981.8 407782302.7 1119830673 388730344.6 383501572.2 411961169 348472009.3 372017540.8 538474679 420059570.9 341940385.3 235149155.1 379096132.2 126047834.7 324933785.2 356735591 417090257.9 393916356.5 441519374.6 382885362.6 378247339 441759305.9 1111752602 1118860609 1303595564 1099014174 923914043.8 860663222.8 342153281.5 406660682.9 460541012.5 352323936.2 306118462.2 332119638.6 369359597.9 379012593.9 420335660 383335714.2 349139833.1 329688503.2 444965936.2 554020996.9 339798415 381704079.1 307472000.4 296094845.7 342415932.7 296937157.4 449340901.4 963051626.9 951259667.7 457398655 398290912.3 417085184.8 430608896.9 417432656.7 345044967.9 477032570.8 319214582.1 392683095.9 431028743.5 297503358.9 496447929.5 362806285.5 430105555.6 340151663.6 405114327.7 312160084.5 409353368.3 419291860.1 406766889.4 389775394.3 1355970637 1342777311 1242467218 1181871739 1062733333 1010613321 363101439.3 205627960.8 404973349.8 393592553.9 322206194.2 374584680.6 380478796.7 354459013.6 383442201.2 336924476.7 435151682.2 375117236.6 456334665.3 347824967.3 342164847.2 358274402.5 395155941.2 421850935.4 370574016.2 373002245.7 1012752062 1054862413 272972629.8 438287446.6 365520056.5 413613151.2 293551157.7 414229273.7 349754560.9 559978227.2 361664542.1 306129947.2 0 363881200.8 358930178.3 482988940.7 361543268.2 364536129.2 451777212.5 339774191.1 332637448.7 1072789726 994660251.4 1272387560 402315589.9 534.2937_42.3 C15698;C17889 Nostopeptolide A2;Eriojaposide B M+2H;M+NH4 Multiple NA;NA 534.2937 42.3 4;4 534.4147_25.5 0 0 0 0 245797 4108448.7 2842213.9 112388.4 5185417 1909116.9 0 3135442.8 0 0 2499239.8 0 1158392.9 0 0 0 0 5155043.7 1776054.6 0 1513692.7 0 0 0 3278309.1 855650.6 378907.1 1901174 0 1919315.8 0 0 0 1988110.4 0 0 0 2330772.1 4214377 278557 3330624.8 4420286.3 0 1298814.5 0 0 0 0 0 0 2346117.8 922849.4 0 315381 678806.9 849114.1 0 747361.8 937808.4 1833764.6 0 3004649 5918636.4 2481514.6 1181788.1 0 1112279.3 0 4872705.5 0 0 0 168032 4572864.1 1388847 1109984.9 0 1623392.6 0 3415725.9 4513374.7 5565598.8 3274149.1 48260.4 450036.6 0 0 574723 1117515.6 0 3701872.7 1098250.3 3231183.7 0 0 0 5488600.7 0 0 4087687.4 1793601.4 1110993.3 0 865670.9 1684166.2 1657265.2 712068.9 947104.9 0 0 1925302 1414148.4 5017027.8 0 768375 4547966.9 814409.3 0 0 0 4104228.8 0 782447.2 0 1197634.4 1405675.9 0 0 0 0 5457535.1 1059043.6 637712.6 1069213 3818293.7 0 1486990.2 1698483.4 916147.8 0 1350634.2 0 0 0 7326666.9 0 0 0 3465881.2 0 1926958.2 524420.1 0 0 0 0 0 3025937.6 0 611018.3 0 0 4778940.7 630987.8 822982.4 332156 0 0 0 0 0 0 0 0 0 1509549.3 0 1669725.3 402977.6 966117.4 0 0 1917534.5 0 0 1681486.7 4391013.4 0 6353664 950030.5 2584843.9 0 0 0 0 0 0 0 0 4316169.9 2003812.7 1357049.4 1360852.5 0 4254340.4 0 2580273.7 3574567.9 3108114.6 1840349 1760854.3 0 7131270.9 0 0 2472323.9 3255977.8 1937236.9 0 0 4768801 720370.6 0 618753.6 0 34089.3 0 83203.9 0 367299.6 0 904354.5 1628967.9 0 3092129.3 0 1775610.1 3612197.6 1413752.2 0 0 0 0 534.4147_25.5 - - - - - 534.4147 25.5 4 534.459_25.7 570254.2 0 0 0 2502599 3562632.7 1520067.8 3559742.3 5661994.9 5703710.1 4045118.6 2602163.9 610797.3 519812.4 3908727 1636177 210970.3 3794686.9 4528943.5 2498124.6 2746832.3 2644112.3 2642204.4 244239.8 3328239 0 0 3414987.9 1635041.2 3586383.3 1498026.2 3938170.8 2071613 3203621.9 161082.9 2381835.5 563634 1918326.3 5972321 573550.8 2526268.2 4848212.8 3979640.9 939867.4 4601192.7 3790474.6 5159769.6 5694367.9 0 0 0 0 0 0 2207840.3 2707765.9 2181667.9 1388793.3 2331024.3 2828585.6 1072240.1 4358924.4 3591640.4 1729448.3 270094.9 5269382.6 3247343.5 2867822.6 3752031.3 2177374.4 3516869.3 3511036.1 2216951.3 1165138.8 0 0 1474399.6 0 5708351.2 3725766.3 2988736.9 2478001.9 1474719.5 2796053.7 4026632.5 2937934.8 4560933.5 853650.8 2075488.3 1789887.7 1373820.2 2183843.3 2209174.1 255562.7 2813507 5968872 8472590.8 0 0 0 0 0 2949554.9 0 4792405.8 2699548.2 2503819.8 1440098.5 3475591 5526866.5 3430078.7 4675624.8 4004345.1 2806413.8 1969482.2 1860712.5 2469938.1 1820093.1 2699795.5 6454285.6 367792.9 2081474 5064600.9 0 4271385.3 2069382 678390.8 2428438.2 1094436.6 2976945.5 970228.6 7077223.5 2481828.5 4676906.5 1159345.9 3126596.2 1207044.6 0 4220159.3 2454635.7 2336984.1 1987042.8 180752.1 1108160.3 4309681.9 1587120.8 0 0 0 0 0 0 2240893.5 1241778.3 3379597.5 1946290.4 2910568.7 3046633.8 2900649.3 1882852.7 3460249.4 2050443.4 1734977.3 3036861.5 1543370.3 2615705.2 2379456.5 2101322.9 9091493 1822151.4 2096252.4 0 3602752.5 0 0 1814996.7 3366126.2 1893248.3 2184138.6 3136308.9 11490788.4 2258537.4 2342053 2250717.6 2391624.1 2278055.1 1909587.1 2545434.1 1553921.6 2243682.2 0 2094421.2 3183269 3149704.9 2184596.5 2732521.7 0 0 0 0 0 0 3024140.9 4750771 5689163.1 2325911.9 2219593.9 2582684.5 0 2117300.3 746692.2 1860967.4 3926749.4 2575863.1 2992828.3 1521975 2204704.3 3356325.5 1787828.7 8114738.6 5551359.7 1880905.2 0 0 4912122 2660227.2 33887.1 2147377.6 3150151.7 2687940.4 3972565.8 3120254.8 496822.1 1679824.4 0 1814779.8 1728313.7 4408602.3 3110479.1 4818473.7 398400.4 3026005.8 2073041.8 0 0 0 2211020.5 534.459_25.7 - - - - - 534.459 25.7 4 534.8071_58.8 2121339.6 4819522.1 6007368.7 5086322.4 2059311 1417533.5 1028552 1246810.6 2058171.3 1652901.5 2080492.3 1098780.8 1259455.1 1181315.2 939461.3 1099202 1392825.8 1619637.2 1640047.8 1700230.5 1871233.5 1263438.2 904215.4 934397.3 1994405.8 3827182 4306966.6 3390617.4 1556445 2790146 1686469.7 1343475.5 2663650.6 996805.7 2127729.6 1353775 1925166.4 1894435.1 1566706.5 1827353.5 1652225.6 1869012 2136265.8 2316924.2 1668466.3 1844497.4 2514171.1 2992483 2936129.8 4824336.3 3706785.6 4768522.4 4775945.3 4570636.5 1806146.2 1728744.3 1669636.7 2239311.6 638176.7 1205796.8 1253702.4 467874.3 1814363.7 1025759.9 665790.5 1636497.3 1949997.6 1344134.7 1629938.8 1883193.4 1387468.7 2853205.7 1998360 1636126.5 4747058.5 4754510 1502003.3 1258447.8 1928414.4 2017949.3 1943181.7 1118217.9 1734339.3 1712528.7 1656152 2101929.5 1934117.3 1019231.9 2253318.1 1970162.1 1308617.1 1815121.9 4535866.6 1103562.3 2321948.8 1362599.7 2528132.3 4179790.5 4133872.1 3002373.9 2884207.8 3930164 4821707.9 892981.5 2179872 1117656.7 1768670.1 2878332 1439545.5 1188440.7 1164137.3 1219466.4 2412190.9 1489659.5 1900132.5 2258639.6 1895634.1 1001856.2 1501830.9 2091250.5 1267677 1656429.5 1531969.8 4100017.9 2571553.8 1812489.8 2184300.2 1522996.4 1203188.2 1255917.1 1868358.4 2770632.4 2457962.1 1898131.6 2697650.7 1068807.9 1123764.3 0 1319522.2 1818603.8 1641261.6 1834613.6 1876117.5 1771442.7 2074678.5 1635518 6125479.1 5833110.1 4303886.9 3659176.1 5167822.3 2251872.6 1346383.1 1114628.7 1631970.5 740503.1 2480134.9 902890.3 3445125.2 2072730 2075956.8 2159186 1469571.1 2221466.7 1496175.5 2333011.6 2546741.1 2595282.9 1218824 940106.3 1464935.2 1426795.9 1344862.4 5649536.7 1680253.8 2074457.7 2170948.3 1153320.1 1902031.6 2096350 2591289.3 2664896.1 1479424.5 1951895.5 1668035.9 2285956.8 1182165.3 2738152.5 1043327.5 2320065.9 2328283 1566010.6 2581829.1 2456328.9 1645810.6 1273597.7 6027462.6 5458840 2294092.4 2905395.2 4424519.3 3498803.5 1820186 0 1161943.1 755279.5 722694.6 941274.4 961044.4 1881405 2353657.5 3076598.7 2951205.6 1713483.9 2007309.3 1231570.3 1748698.5 502656.8 2801985.2 2047299.5 2232474.5 1573776.6 4781835.3 4637743.1 1741192.2 1830049.4 1561328.5 789794 1308167.1 2323805.7 1199723.8 5272709.2 2157255.3 2068150.5 0 1644569 2186217.7 1315605.4 2507678.1 1798273.7 1371058.4 1734811.4 1782987.7 3491686.3 4589146.2 2164508.4 1785115.9 534.8071_58.8 - - - - - 534.8071 58.8 4 534.8917_50.6 0 1592015.8 2529835.3 2265536.6 3404948.6 1128882.9 1765686.5 1721189.2 1989042.9 806832.9 1893133.4 2096460.5 2345635.9 1165448.9 2731257.8 2005233.7 1083165 1566596.1 2004258 1418385.3 821532.7 1403354.9 1389760.5 1763308.1 1881694.4 2279959.6 2386075.6 2274273.6 1939089.4 1381920.2 2268135 2738720.2 1070955.2 790593.4 1350115.6 509459.1 1829775 1110378.2 3659053.8 1408407.5 837526.6 1676520 1311895.1 1227199 841476.3 680321.1 1159407 1275148.5 1726811.8 1615805.5 1442475.8 940512.5 2805843.2 661544.1 1197220.4 1500902.1 2530251.4 1980529.2 1454702.1 1163776.2 1097672.3 1602824 2205520.9 2310998.2 1408147.6 779013.1 1549921.7 1895097.9 1283947.7 1401110.5 1858582.2 1532435.8 1255104.4 1977674.5 1069612.4 1893796.3 1600073.4 978720.6 1788402.5 1716628.4 1736596.5 990225 1885805.1 897165.4 1324724.4 1778303.6 859107.9 1069740.8 3599809.2 2014297.8 1147026.6 1338613.7 3791520.2 1506325.1 1189632.2 1398483.7 596403.3 2140128.4 2002888.1 2028953.9 2142204.5 2126991.9 2167838.4 919314.8 2263284.1 1297375.5 2671805.1 1716908.5 2380990.3 285799.4 1645138.7 249403.5 1057514.2 1601643.6 1493829.4 2017782.1 1498572.2 1616191.2 1254159.6 1613303.5 2108073.2 2395203.1 2056893.2 2912223 1227062.8 2128891 0 2603409.5 1317507.2 1313156.4 1831732.4 1165398.1 1255619 1601648.1 1586956.1 980711.5 1701858.2 0 1525757.6 1435951.2 1271609.9 1224059 1642522.9 1536557.9 575447 62352.9 1338021.5 1053263.7 2241303.2 2114015.7 1601094.4 1862803.4 3687219.3 1560957.5 967473.1 2085357 2003628.4 3269701.5 4048233.9 1486755.8 1066725.8 1429328.5 1931393.9 1571499.7 1779084.1 1379330.3 1288567.5 628082.5 1184425.6 1395876.8 2118889.8 1257629.2 1470601.6 1788634.9 2576347.6 1472521.3 1435948.4 1602992.1 577611.5 1595063.1 1088308.4 1822255.2 1264040.3 1191888.3 1673853.7 1553429.9 482312.9 2242436.6 886676.7 1509341.8 1204490.9 960583 1346389 1219763.9 1072991.7 1477063.7 2040731.3 1531629.7 1781167.1 1806653.4 2172024.6 2298468.1 2949012.1 1532495.2 1363334.6 2054285.6 1037495.7 592534.1 1390538.3 738321.6 984621 1056563.2 3367536.8 1289727.8 850405.1 1165456 1296677.8 1610544.3 2167960.1 1420347.8 1683794.6 1125334.2 1958291.9 1822253.1 612662.8 1154840.7 1665894.5 1789808 890732.2 1879018.6 2053373.3 2318456.4 2085094.3 1320239.5 0 1077400.5 1357225.5 884186.8 980343.3 1422891.4 1606549.3 833608.7 1268261.4 2713802 2874222 2870319.6 0 534.8917_50.6 - - - - - 534.8917 50.6 4 535.111_71.3 2654837.5 807363.2 631711.6 635514.9 682028.2 0 0 0 0 0 714648.5 0 0 0 0 0 0 0 266461.7 0 0 0 0 695049.2 0 513748.3 588872.3 734696.1 0 747461.8 0 0 0 0 0 390554.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1363808.7 1872762.6 1342141.2 1375920.1 448412.3 0 0 0 398722.3 730200.8 554499.7 2579090.5 481835.9 698332.7 803518.9 237651.8 0 378730 815023.8 614757.6 1607593 0 0 0 915628.7 1468490.2 0 0 438627.8 0 995924.1 643039.7 996525.8 161315.8 267017.3 0 0 600732 61736.2 0 0 560668.9 0 0 264042 1338900.3 0 776034.5 755466.2 1387232 1628148.5 775222.8 582485.3 0 0 0 568011.7 0 155794.7 511479.2 0 475331.6 0 1578983.1 1505582.3 0 264813.3 962848 0 0 0 876284 0 667135.8 0 0 0 0 593022.4 0 0 571297.3 0 0 0 645818.7 0 0 0 0 0 0 0 0 0 516501.9 1708979.8 1580321.7 2340979 1091448.3 1818144.7 0 0 0 0 0 0 0 0 0 0 0 0 0 876581.3 0 0 0 0 0 0 0 0 1100918.1 0 0 1323757.8 0 0 0 0 0 0 0 0 0 0 0 989153.2 0 0 538995 0 561075.5 0 0 535116.8 720491.6 614845.7 1759133.7 1109530.4 824852.6 0 439272.4 519973.4 325541.5 0 1725944.5 0 1212140.2 0 0 0 0 769373.9 1129361.7 0 606415.5 0 0 0 85984.3 1382120.7 1278733.5 490659.9 0 749855.4 923804.6 0 0 0 0 0 0 0 0 0 596875 472146.5 0 0 0 0 262214.9 273113.3 566649.5 0 535.111_71.3 C10103 Luteolin 7-O-(6-malonylglucoside) M+H Unique NA 535.111 71.3 3 535.2974_42.1 164407205.4 284613426.2 264235716.3 258131175.2 82074428.2 63800508.6 89415321.5 121072764.9 105935387 90263591.8 107829771.9 96857851.1 73845199.1 86863465.6 94623630.8 88736570.1 86379210.5 91396392.7 94863405.2 109078237.9 109885925.5 87601067.5 83379338.2 87835585.8 110788212.1 291741184.6 288462645.2 135318115.7 89414909.9 101366159.9 107580263.3 114308254.1 99689819.1 99132487.3 144265445.5 77721262.5 92781879.1 96591128.6 128414000.5 104165552.4 97231713.1 99781343.7 94488426.3 105527149.8 108450515.2 94557564.6 114330613.9 100180215.6 263189543.9 294422186 383796142 287009110.4 268890494 270423251 97769977.6 103021019.6 102568824.7 104606403.4 47191277.3 79411075 105264136.5 87651286 130331637.3 86450906.8 88582375.9 132642136 107729280.9 96322967.8 65341484.5 90641760.7 101609109.8 98907481.2 99381597.3 76792096.7 270104182.9 275440912.8 81531684.4 108569585.9 112855149.5 99968183.6 106779867.2 78040771.6 158195053.6 88094683 91266199.7 117871199.5 94875456.2 95528603.1 99890270.5 96130512.1 115404342.1 100285276.4 150121171.2 66863730 95968223.9 114896275.1 115977727.3 288399220.9 286074263.9 347438289.9 296437878.4 263430826.4 266589952.9 81117832.1 98825685.5 114354727.7 124393550.8 137418758.5 80584454.9 114471232.3 92325962.5 89818711.6 95880208.3 120768422.9 113246226.1 90103171.6 105865391 92916245.4 105651808.6 90364043.2 96917435.9 103054242.6 100554280.3 277958181.6 120010272.5 105754630.1 297217145.2 102273832.8 101150566.9 110243585.5 91589353.2 97948542.9 141779961.4 110678937.9 89801827.8 63235860.9 100940740.7 35602818.8 84263285.4 94831084.9 110634557.2 103545227.4 115081534.2 98896040.7 99903919.2 118373866.3 297655328.5 295493569.2 352046037.8 294926854.2 247311184.7 229022390.1 88522635 107634484.1 120772113.6 92618636.2 81902283.9 89819327.5 98203229.2 97948807.5 110084237.6 103455880.1 90971227.6 86986476.4 118682044.4 143406475.7 88312082.7 99030439.6 80105733.1 78544953.1 90179645.7 76639037.4 120252704.6 259898242.3 254661945.2 122499761.4 103155011.6 114995468 114673762.6 109341415.1 90365665.7 125088830.5 83406832.6 101540693.3 113566008.8 79190424 127808223.7 93224568.4 114004252.1 88859925.4 105333705.2 81671659.7 106814030.8 107966843.6 108851156.5 101801661.6 359501353.2 358391770.9 332268667.9 301234256.5 269457452.9 257069479 94098521.5 53532235.6 103640414.4 103521013.1 85648038.4 96335935.1 99332813 90451820.2 100425396.6 87227866.3 111372945 96597484.7 119619767.7 89586591.1 89954092.4 94706040.5 104431190.2 109931896 96788971.5 97268755.7 259729429.3 272096583.3 73730594.8 112977640.1 93239885.6 105332814 77099911.2 108817897.9 89345228.4 144701105.3 93506480.5 80645472.2 325416777.9 92937666.7 91922819.8 126702588.6 92608963.7 93111903.3 116451205.9 86800855.4 86342065.7 273589160.2 255831422.4 320445489.1 103326045.3 535.2974_42.1 C10599;C11189;C17553;C19992 Homaline;Hoechst 33342;Hoe 33342;Condurango glycoside A;Rhodojaponin I;Grayanotoxane-56101416-pentol 23-epoxy- 614-diacetate (2beta3beta6beta14R)- M+2Na-H;M+2ACN+H;M+2ACN+2H;M+2ACN+H Multiple NA;NA;NA;NA 535.2974 42.1 4;4;4;4 535.3983_26.1 670454.2 815106.8 0 0 3878577.3 12128281.3 6828071.1 6562127.5 8037505.9 11159809.2 6388036.1 8533460.4 1190807.6 3117114.5 6176550.3 856235.4 3148762 4737339.7 7279891.3 4859248.6 7153353.5 8034648.8 5192293.9 3267649.1 2681079.5 1457315.1 0 5811940.6 9590908.7 7239121.9 3568793.9 6324311.8 10606091.1 6227405.1 822645.4 6539451.9 4832294.6 3355790.7 6119611.6 2528846.6 3154783.1 10166616 9456184.3 0 8368664.5 10295214 3383586.7 5574261.6 1144261.4 5747492.7 0 2386824.2 4246979.1 0 4147481 4019387.2 4825796.6 5050284.1 4304437.5 5765170.5 4864464.6 5880964.4 4785738.4 5062015.2 3609061.8 6489343.9 10737019.4 4032157.9 8423985 4388061.3 5563884 4639773.3 5498914.6 3212049.9 0 0 2287109.3 6432916.6 7241960.7 8130045.4 4906835.3 5771888.6 4380376.5 5500349.1 7032696.1 7694337.7 7085284.7 2261204.3 5215830.9 2669695.2 3225415.2 4154269.9 4071492.3 1466537 5584480 6984803.8 24193923.7 6639789.9 3618122.1 5628202.5 5654639.5 3110055.3 2771588 5677718.1 8030516.6 4824869.9 3584770.5 3990540.7 6401138.2 7922498.6 2108875.1 7006896 3872148.9 2725067.4 6909071.8 1532934.5 9887655.6 5690186.4 7166821.7 15549734 2882084.6 6455589 4259505.5 0 10422249.2 3808974.1 3962569.7 2833476.5 3764268.2 4229147.9 2432966.7 10742052.1 3266995.8 7221260.8 5685708 13230595.3 2670438.5 1818619.2 10741510.2 4198565.1 4560150.6 3475787 2974124.8 890065.6 7972637.9 4469143.2 0 0 9371119.3 3435313.1 4222539.4 0 12627597.1 940381.5 6355216.2 3790486.4 1913188 6204467.9 5804325.1 4351119.3 5420255 7565811.8 3577767.6 6279860.9 3309974.5 4068182.2 8564932.4 4161397 10444707.1 2189558.9 4691326.6 4140085.9 4564045.8 5660424.4 2359384.1 4300233.7 7970073.5 2477017.5 3834990.3 4725988.9 15451956.8 4527883 4495521.4 4473353.2 4642760.5 2491649.9 5925710.5 4821599.6 810548.3 4135724.6 5338143.5 2145351.2 16309534.1 5455388.4 7648868.6 4814059.7 0 0 1719182.3 0 0 3184870.9 5764934.5 16832849.2 7022552.8 5163747.6 5559892.1 3666221.4 6420959.7 4379073 5001729.9 5813886.2 8826356.2 5207088.6 5348747.5 3097895.2 13774505.6 2913170.4 2722451.9 7508642.1 8079279.8 6620046.5 0 0 15390286.3 4766363.6 3219561.1 3655671.2 2694844.7 5068583.9 3622928.2 4313092.5 2324899.8 2990519.3 2009862.9 3188310 4551033.9 4033643.5 6083612.7 4250207.1 2911113.3 7207602.4 4407654.8 0 0 0 4084687.9 535.3983_26.1 - - - - - 535.3983 26.1 4 535.472_25.9 0 0 0 0 4054078.6 1158182.8 0 0 4507331.1 0 0 0 0 0 2492914.6 0 0 2176355.3 0 1918216 4291666.7 531642.3 1606602.4 0 1560104.7 0 0 0 0 0 0 0 0 1096642.2 0 0 0 1223236.7 6636058.5 0 0 2276397.7 3866765.8 370260.9 1978700.1 0 1203840.2 7050208 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1890379.5 0 0 0 0 0 0 2579838.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 827091.8 0 0 0 0 0 0 0 0 0 5039505.2 0 0 0 0 0 0 0 5146517 0 0 0 3949501.3 0 0 3318938.5 0 0 1766210.7 0 0 0 0 0 0 0 2544743.6 0 0 0 0 1219177.2 0 1266483 0 0 0 3753660.9 0 0 0 0 0 2811894.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1872583.7 0 2317484.7 0 0 1441689.1 0 1271707.1 0 0 7155349.3 0 0 0 1686145.8 0 0 0 0 0 0 0 7101000.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1834688.8 0 0 0 0 1028610.3 0 1241306.7 0 0 0 0 0 0 0 3832973.1 2420541.8 0 0 0 0 0 0 0 0 0 4297444.8 0 0 0 0 0 0 0 0 2210726 0 0 0 0 0 0 0 535.472_25.9 C15895 34-Dihydrospheroidene;Methoxyneurosporene M+H-2H2O Unique NA 535.472 25.9 4 536.2918_42.2 34347287 74766510.9 85881002.3 71183374.6 22366550.3 16578985.6 21144478.1 26319185.8 25854130 19846716.8 25326379.3 23207204.9 21147296.4 25414441.9 21118780.6 23450738 24492653.7 24667903.7 44595373.5 31814797.9 30380012.5 20764340.9 21287315.3 23882967 30867435.7 63980968.4 94575111.6 51724274.5 24125767.1 25836373.8 22018283.9 27898756 41030403.3 26103686.2 38673690.3 37133565.3 32615207.7 25350189.7 32945935.7 27876215.8 23534420.6 25939803.5 25274812.5 31968074.9 28248962.2 22785484 27765030.2 26135187.6 89223344 93976892.5 96216684.7 81001962.7 91004495.5 92704841.8 22129901.6 22707383.2 27911989.7 29685203.6 9234108.6 23013997.4 28879465.4 29772232.1 36129082.7 25571475.5 28354649.2 36621876.1 27698883.9 24183977.5 14694098 24239974.4 49665092 26710047.4 28954520.4 21661037.8 93460800.2 64174245.5 19388515.8 32770520.6 31864325.5 26005409 29887479.2 21947641 40405165.1 21383150.1 21744329.3 31223416.9 24361458 22167086.8 26949790.3 28405722.3 27254416.3 33382456.2 35324893.9 19720478.2 23879959.8 30376054.3 32392582.4 66662205.3 82958931.3 76951811.6 78116779.7 75333534 61995678.8 14836448.1 25715680 31087394.3 35545250.1 35549314.8 18774319.7 29607681.7 24383361.6 24724191.8 24662790.4 34016122.9 42082213 23315848.6 39513142.5 27623372.6 26197276.5 22762436.9 23576010.4 26644334.4 27685105.5 90852149.9 32837414.4 31610605.6 88554599.8 25051505.1 36914206.9 27645955.3 21912212.5 31940274.5 36045245.1 27368956 16428049.2 18488606.9 24315169.9 0 22689646.8 24136915.7 31016635.9 28428008.9 25857792.2 29730378.8 26914408.6 28730169.5 100299922.7 66992881.7 97358884.5 90920545.6 78466917.2 64390675.9 25887497.6 33383357.6 44217786.1 24872987.7 19498903.3 22489748.5 28032252.8 26249512.7 30020432.3 24476641.8 34772261 21652351.4 31217937 40552410.2 20500912.8 23692259.3 34632936.4 21038102.4 20725049.4 18137656.5 35115767.7 84879939.4 57174679.5 36979326.4 23845286.5 27320774.1 24869335.5 31195871.4 20801609.5 33455643.6 22619844 33775354.8 31717693.5 20827267.5 34577610.4 25567589.6 33476329.4 25633698.6 28008066.7 21616371.7 28686338.9 31136982.4 25862861.4 25391726.1 81451321.1 102751072.2 107809424.5 89592058.9 70409287.1 89014684.7 26844150.9 15061792.5 31119063.8 28412987.9 23908718.8 27191551.8 26679116.3 29682189.6 25358145.7 25990122 33885990.6 25048052.9 33328636.8 21955922 25338248.9 23779173.6 28555610.5 31813539 26804786.7 26784673.4 81695053.1 94160387.3 22469875.2 31964509.8 25931239.7 27704204.1 19512774.5 30163333.6 22764261.2 37421882.3 25827904.2 21980390.7 0 24834210.4 25668926.8 33500355.1 37728790.6 25550188.6 30463171.7 23963830.3 23101715.3 82871320.6 76534173.9 95354774.3 22550577.1 536.2918_42.2 C04217;C17435 all-trans-Pentaprenyl diphosphate;Geranylfarnesyl diphosphate;(2E6E10E14E)-Geranylfarnesyl diphosphate;di-transpoly-cis-Pentaprenyl diphosphate;ditransdicis-Pentaprenyl diphosphate;2-cis6-cis10-trans14-trans-Pentaprenyl diphosphate;2-cis6-cis10-trans14-trans-Geranylfarnesyl diphosphate M+NH4;M+NH4 Multiple InChIKey=JMVSBFJBMXQNJW-GIXZANJISA-N;NA 536.2918 42.2 4;4 536.3029_42.3 18624070.6 20128037.7 0 24603830.2 0 0 0 12331992.4 20487597.1 6209317.4 7502237.2 0 0 0 8089020.9 0 0 0 0 0 0 0 0 7343347.5 0 29843818.3 0 0 0 0 7855789.7 0 0 0 29995517.3 0 0 17692794.2 0 0 0 0 0 0 0 0 0 0 0 0 29552743.1 31946803.6 0 0 11992541.5 13213869.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16734233.1 0 0 0 0 20537182.8 0 0 0 14825635.9 0 0 0 0 0 15136966.6 0 1581432.5 0 0 0 0 26971243.8 18368319.8 29271757.6 24132497.5 15762724.8 23511200.3 6258266.5 0 0 0 0 0 0 0 0 0 0 0 0 36516438.4 0 0 0 0 0 0 0 0 0 0 0 0 0 14544961.4 0 0 19103899.1 11126138.8 0 0 0 0 0 31863683 0 9980274.9 0 0 0 0 30383926.8 15922467.3 0 0 16159098.4 0 0 31077941.3 0 0 0 0 0 0 0 0 0 9222840.1 0 6712196.9 8175210.6 0 0 6109588.9 9661533.6 0 0 24507013.3 0 26217785.1 9368866.4 15991262.3 0 26218158.7 0 0 0 0 21227682.6 0 0 0 0 0 0 0 0 0 0 32187244.3 0 0 0 21577160.2 0 0 0 0 0 0 0 0 0 9273516.9 0 0 0 0 10809392.6 0 0 0 0 0 0 0 0 0 0 0 0 5275097.9 0 15196628.5 31365274.3 0 0 0 0 0 0 0 15814275.5 0 0 0 0 0 0 13903233.9 536.3029_42.3 C17769 Condurango glycoside C M+2ACN+2H Unique NA 536.3029 42.3 4 536.3351_43.2 0 18202995.2 0 17966598.4 0 0 1621634.4 0 0 0 35315701 0 0 0 0 0 0 0 0 0 0 0 0 16016662.6 0 22316794.5 0 0 0 36555398.2 0 0 0 0 0 0 0 15163694.9 0 0 0 0 0 0 0 0 0 0 0 0 14425140.9 34687403.9 0 0 0 0 0 0 0 0 0 13729660.8 0 0 0 0 0 0 0 0 0 0 0 0 0 24224621.7 0 0 0 0 29027078.9 0 0 0 0 0 0 0 0 0 0 21993089.4 0 14928882.2 0 0 0 17421273.8 28575320 19577122.8 21868014.3 23835534.9 24922154.1 0 0 0 0 0 1688543.4 0 0 0 0 0 0 0 0 14974773.4 0 0 0 19008842 0 0 0 0 0 0 0 0 0 0 0 18949192.4 0 0 0 0 1211627.2 0 0 0 0 0 0 0 0 27803076.2 34143703 0 0 23642526.9 0 0 0 2181817.6 0 0 0 0 0 1167785.5 0 0 18513952.8 0 0 0 0 0 0 0 0 0 29787309.5 25365093.3 0 0 0 0 0 0 0 0 0 0 0 19502117.4 0 0 0 0 0 0 0 0 24796093 12142193.4 0 0 24713309 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 32430374.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4270613.5 536.3351_43.2 C08676;C09941;C09990;C16886 Delcosine;Hypercalin B;Thiobinupharidine;Gambieric acid B M+2ACN+H;M+NH4;M+ACN+H;M+2H Multiple NA;NA;NA;NA 536.3351 43.2 4;4;4;4 536.3708_39.7 0 14373071.5 0 0 914596 2826264.3 2594415 0 4263915.4 4938513 0 7065128.6 0 0 2886199.5 0 0 9166600.5 0 0 1893082 2333389.2 3860588.5 11790823 2891749.1 0 0 0 2112774.7 0 0 0 0 1548140 0 0 0 3097909.9 5299576.9 0 3264299.4 4974310.7 2327557.3 0 3569268.8 1602537.8 2650471.7 0 0 0 23536934.7 0 0 0 12948699.5 0 0 2420313.8 3703064.3 0 9399233.4 0 0 4837598.1 0 641754.4 7340593.7 4882021.4 0 0 0 0 4332059.9 0 0 0 0 1358348 0 7085776.3 0 161980 3066481.4 0 7335584.7 8437053.2 4134427.3 5915520.9 0 0 14012941.2 0 0 0 0 6193322.9 0 0 0 12714111.6 0 0 0 3770291.1 2763053.9 1913058.7 0 0 5160977.4 2428402.8 0 0 7917242.5 0 0 0 0 0 1468084.2 9435150.2 4375414.9 0 0 0 0 0 0 0 0 0 2518750.1 0 0 0 0 0 0 2936202.7 3876807 0 0 7488224.5 0 0 1512860.3 0 0 0 0 0 0 0 0 0 0 2958142.5 5584445.3 2792695.8 0 7277725.1 2995258.9 3109095.2 0 901671.5 18122454.9 2033374.4 2097593.2 4461827.5 0 3878843.4 1566813.7 0 0 0 0 0 0 7754833.1 3222288.1 0 0 9905366.4 0 0 0 10848602.9 0 0 0 0 0 0 0 1894271 3713648.8 0 20163722.4 0 0 0 0 0 1255411 3678404.7 15020457.9 9365045.8 2292421.1 0 2077732.6 0 1644822.1 0 0 2732014.3 1983952.6 0 0 7845600.7 0 2379045.4 3305445.1 2021325.1 0 0 0 3488902.3 0 1478324.3 0 3769474.7 1816757.6 3412034.1 3831587.3 0 24419707.3 0 8272140.5 0 0 3452262.1 0 2158503.2 4281601.8 0 0 0 2134083.5 536.3708_39.7 C09043;C11994 Auricularine;10-Deoxymethymycin;YC-17 M+ACN+H;M+2ACN+H Multiple NA;NA 536.3708 39.7 4;4 536.4048_30.8 2903846.2 0 0 0 1488156.7 3915342.3 3001449.9 0 0 0 4292343.9 5439040.8 1190209.6 0 1499674.2 1725537.1 1374030.8 1611549 1278454.5 1692813 835117.6 4034902.5 1261951.9 0 1954373.2 0 0 0 3438847.2 19769934.6 3334999.2 0 0 3094840.9 0 3318269.9 735549.2 2935482 1057960.6 1288531.1 4202613.6 3912063.3 1969921 1177502.6 1763597.2 3753411.4 1866656.3 0 0 0 0 0 0 0 0 3248159.2 1141521.2 1942254.7 1309234.7 369383.5 0 1054238.4 945845.9 0 0 4694845.5 5625007.7 2587103.3 4325095.7 8765958.8 1921785.9 1109753.4 874142.3 1099854.2 0 0 4997530 1008878.8 0 2164296.9 0 0 970924.9 284846 3361130.6 1155957.3 4644626.8 176852.9 1228288.3 0 0 1496531.1 0 0 5803891.1 761479.4 5887765.3 0 0 15863669.1 0 0 0 0 382341.9 0 1937537.7 1426075.2 0 1101362.9 0 335604.3 0 0 10762606.7 0 8443037.4 47696.7 0 979861.5 1785737.3 0 0 0 6579541.2 1050549.6 4004658.4 6192576.5 228505.7 3436466.1 1626687.2 1136661.8 3981201.4 0 0 2503872.2 0 0 2317912.4 0 933534 5431614.1 5080742.4 0 5985016.5 689726 0 0 0 4819536.7 0 0 3375209.7 0 10504971.7 0 0 0 1247735.9 0 6872770.2 1150152.1 0 0 0 0 1926352.5 0 0 0 896472.2 0 173013 0 0 0 0 0 0 0 2713196.2 0 0 0 468595.4 0 1668790 0 0 2121894.1 0 0 4021257.8 4838295.8 2390881.2 667635.7 0 0 0 0 0 0 0 0 0 798244.2 3041619 4871784.7 869660.8 0 510258.7 683296.6 1772998.2 0 0 0 0 0 0 0 2008849.6 2399651.4 0 0 3562049.4 0 0 0 0 7264975.3 0 1866835.6 0 0 0 0 0 1290605.4 4574008.5 5377824.3 1500988.4 0 1318180.5 0 0 0 0 536.4048_30.8 C12981 dl-alpha-Tocopherol nicotinate;Tocopheryl nicotinate M+H Unique NA 536.4048 30.8 3 536.4303_26 3067980 0 0 0 1718057.6 12017871 12300602.8 7532351.7 8238116.5 10711643.8 2062839.6 7685788.5 1131614.8 1642402 6434245.9 4756433.1 3523455.4 3297018.2 4961303.6 3149534.4 6772681.7 10296806.3 12297192.1 2657874 2689494.3 0 0 15152264.1 10473515.8 0 2818051 8507081.9 6447781.5 4638218.2 6683237.8 4438067.9 3520707.7 3799411.9 5042247 2786513.9 3439095 12506448.6 8849654.1 1057523.9 7915066 10778555.1 5916208.9 5076606.2 0 0 0 0 0 0 4350066.6 4231291.2 3172852.9 3315787.7 4813029.8 4314707 2244295 4605162.8 5160995.9 4819272.4 0 6450170.6 16444634.7 4691045.7 5953463.6 2504715.7 4097996.7 3778862.7 5287344 2456030.8 0 0 1396128.6 8149900.7 7346081.5 6097551.6 13361018.5 5904972.8 2949138.5 6048314.5 13351711.4 14613729.3 12886387 2863333.8 3258756.2 0 10862327.2 4050014.5 0 0 8117434 6649685.9 10537028.2 0 0 0 0 0 0 15360205.1 5648453.2 4707905.7 2169685.7 4032363.9 6401594.7 7175670.9 2685346.5 4416792.3 3826460.8 3202427.5 9373853.1 5005381 9287835.9 3802043 4468517.5 15629441.5 3438000.2 2558788.6 6086543.4 0 10044017.8 3355443.3 3079269.1 4197338.1 4776013.6 5038149.5 2932077.8 9322366.4 3950085.3 4629366.5 1986608.2 5143604 1911401.9 0 10919974.9 14036423.6 8903198.2 4969528.6 6977766.5 0 10948066.6 2868670.4 0 0 0 15728082.6 0 0 11027539.3 0 6836405.2 559068.3 0 5304033.8 4227772.7 9413504.4 5262341.1 8200627.8 0 4221959.9 0 6960739.4 10710410 2709783.6 9856370.9 0 1944148.2 3666203.4 5186109.6 0 0 0 4517311.8 2893923.4 2522936.6 5429936.5 9118056.8 2575183.3 2718128.6 3883002.1 4764238.7 0 6726600.1 3411045.9 0 2570115.2 7210955.2 0 14368715.1 5002846.7 10047099.5 4919779.4 0 0 0 0 0 0 13669760.7 12736502.2 7467196.9 5237296.5 4610934.5 2852441.5 7678950.1 6973837 11065585.7 7959493.4 7686880.5 5489714.2 5671492 2996410.8 15174691.3 516564.1 1908543.8 7804101.3 8827018.9 4663208.6 0 0 9646937.7 4523717.8 0 2743399.7 5916864.4 6983636.6 2124582.1 10274834.5 589972.9 1543942.2 0 3095966.7 9089484.9 3513972.2 8604922.5 3882046.4 2219639.4 8077006.3 5239675.9 0 0 0 9893339.6 536.4303_26 - - - - - 536.4303 26 4 536.4678_24.3 2119840.8 464645.4 0 0 1229412.8 401335.4 0 631023.7 2178184.7 0 335665.5 0 704696.6 804076.6 311319 287494.6 1356208.2 745137.5 1477908.6 1354970.2 1064669.8 1082521.2 669353.8 0 521499.6 497023.6 0 1083739.4 1107147.2 0 1069146 0 533037.1 1838740.5 228131.3 0 288205.2 1082713.5 442883.9 2012013.3 1858649.9 986279.5 266263.5 3042889.9 798999.1 991777.9 524960.2 512235.1 0 0 1507176.3 302337.7 0 0 0 341944.3 996717.6 710087.1 452557.9 0 622917.3 0 897326 883406.8 1396940.3 1235401.8 0 1133604.7 89592.9 1549317.9 610206.3 764896.5 1243646.5 2191267.4 0 0 1091554.8 1502108.8 404048.2 542020.2 2621129.7 582575.8 1858373.3 0 0 1305276.8 0 406697 449679.6 1464977.5 48927.1 2220829.1 0 1555857.7 0 1008715.8 164266.9 0 0 0 1056949.7 0 0 0 720766.4 592599.8 1981441.2 563411.4 0 1001698.7 890733.3 840352.3 718540 1880335 703984.3 0 0 442830.7 616870.2 0 0 936028.6 668143.5 729837.2 0 2510374.4 1768122 789037.1 748858.4 983302.6 699657.4 315904.7 1510976.5 2604825.9 598841.6 348767.7 2221585.9 0 0 958010.6 961767 966763.9 355843.7 1009704.9 936407.4 2835150.4 0 0 424388.7 766699.9 0 0 440401.8 0 0 1727178 1432631 0 0 703852.6 0 448269.3 527967.9 0 0 2734859 1036558.5 1645885.2 0 2554248.1 663806.6 0 672714.4 0 0 0 0 562878.4 1349852.8 683325.1 0 511953.8 1277169.2 871437.7 719363 582823.9 1242797.7 0 839893.6 216923.6 308468.2 484803.1 0 0 0 460800.3 0 0 750431.8 0 0 0 717554.9 563399.3 0 1005745.4 0 0 0 598595.2 0 0 1222763.7 371350.2 0 1005800.6 0 3540219.2 632246.9 0 1024832.2 436743.7 0 0 864968.9 695180.9 1168492.8 900097.6 0 537368.6 2234414.3 0 687349.8 0 0 1053501.8 0 1647246.8 0 828813.9 410042.5 0 960953.4 0 0 773321.1 0 536.4678_24.3 - - - - - 536.4678 24.3 4 536.5036_26.6 3643538.2 657874.2 0 0 3911371.9 2000194.3 3298351.9 3408829.7 4700671.1 0 3417066.3 0 3455187.8 1486817.1 4778510.3 4582646.5 3777840.2 4922433.4 2813263.3 5823094.7 7906842.1 3865883.1 2608424 1965654 2203607.9 0 6285292.1 614997 5008356.5 3145108.6 4740081.8 3558518.6 3990945.6 7207030.8 2765750.4 3009130.5 2418274 2251368.1 2998394.9 5382752.9 3245978.6 3334034.7 3668391.3 6138797.7 3052874 3500762.3 7146265.2 4448851.9 0 0 1460346 376475 0 0 4204405.3 3391911.2 3034062.2 947331.1 81858.2 2885565 5130348.6 2445138.7 3231060.2 3551310.8 4444463.7 5828285.4 0 3379598.4 2803138.6 5840113.7 4679415 5770874.5 2062479.5 4463122.8 0 0 4531998 2362629.6 4373615.4 3893275 0 3207042 2972538.5 4215739 0 3490574.2 3844978.8 3809697.1 4192256.2 4804473.5 3410654.6 214451.7 3801922.3 2746543.2 4672677.7 6555174 6205808.3 0 0 2284914.2 2999173 0 0 0 12062593.2 3285297 2083760.7 2947491.5 5874335.4 5128767.9 3145269.4 2767937 3783430.9 4346546.4 4641881 2191763.9 2169214.6 3864174.5 3462861.2 4509479.8 1985118.6 3538994.4 4148559.1 0 4621030.7 4324278.7 0 4329661.4 4999724.9 3899804.3 3124848.3 1541061 3058886.1 0 3003063.3 0 2882110.8 0 3247622.5 6217286.2 3311865.5 3868639.6 3712424.2 2480588.8 3568579.2 3962790.4 0 0 2778900.9 1515297.3 0 0 0 0 0 8281939.6 2953806.8 0 949549.3 4368360.2 3397060.7 2295613.3 2960318.4 3634503.7 0 3110405.2 5429725.9 2856041.6 0 3468499.2 4639909.2 0 1471629.6 0 0 0 4247056.9 3959126.4 4137572.1 3856548.8 2690251.8 4137159.3 8700605.1 3493060 5224240.8 1120591.7 2442991.8 2381533.2 2296248.4 2954317.9 2620809.2 3725443.9 0 3178123.7 4619310.6 4172108.8 0 0 1939845.8 0 0 0 3209798.5 2219287.2 0 2028408.6 4006153.8 4242377.7 1697430.8 3683747 3246809.6 3937871.4 1796394.1 3498744.4 6114223.4 3336612 4016424.9 5712582.7 3539650.3 1839396.2 3895607.6 4042521.5 0 0 2979603.4 4539327.9 4031671 5293728.3 4671522.9 0 6908300.4 3708659.4 4498966.7 3724115 0 3996447.1 0 5722981.6 2293092.1 7496225 2424568.7 4326856.2 2956240 0 0 1746518.1 3983421.7 536.5036_26.6 - - - - - 536.5036 26.6 4 536.5773_57.8 0 5240492.2 3864639.7 4202317.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3775791.5 0 3680241.6 4058060 1931317.8 966665 0 0 0 0 0 0 0 0 0 225922.2 0 0 0 0 0 0 0 0 0 3449620.7 3006012.6 4667879.2 5155113.2 4424798.5 4552675.6 0 0 0 0 0 0 0 0 0 0 6585.2 0 0 0 350263.6 0 0 0 0 0 3173773.1 4556860 0 0 0 0 0 0 1606141.7 0 0 0 0 0 638082.9 0 0 0 2356788.5 0 0 0 2086921.1 3495019.4 3107744 4206000 4627934.5 3228010.4 4141290.8 0 0 0 0 0 0 422536.7 0 0 0 0 0 0 0 0 0 0 0 0 0 3941904.4 752113.8 0 2871764.6 0 0 0 0 858069.5 2062922.4 0 0 4582225.4 0 0 0 0 0 0 685744.2 0 1533260.2 0 3797231 5000174.5 5775497 4869251.9 3038867.5 2825990 0 1655518 0 0 989204.5 0 1476185.9 989794.2 0 0 0 0 920190.6 5544791.1 1967030.4 0 899595.4 0 0 0 3760672 4344010 2819224.9 0 0 7170953.5 0 0 1080014.5 0 1387130.5 0 0 0 0 1051381.5 0 0 835252.3 0 0 0 0 1519141.4 3705529.1 4762881.3 1673645.9 1329410.4 2573781.5 2922226.7 0 0 0 0 0 0 0 0 0 0 1887609 0 0 0 0 0 0 870567.8 0 0 4321013.2 3090777.9 0 0 0 0 0 0 0 2572785.9 0 0 0 153790.7 0 0 0 0 0 0 0 4030370 2346689.3 0 0 536.5773_57.8 - - - - - 536.5773 57.8 4 536.7022_53.2 0 4558135 3683799.9 4526759.5 0 0 0 0 0 0 0 0 5880445.4 0 0 0 0 0 0 0 2147988.6 0 0 0 0 4206738.4 4218240.3 1668022 0 3849135.7 0 0 0 4144845.1 15322.3 5163518.1 0 0 0 0 0 0 0 0 0 0 47867.3 0 5049027.6 5178550.5 5673088.9 0 2036421.2 3260026.1 0 0 0 6955472 9895251.7 4753135.2 0 3405958.9 2759272.8 0 2615282.6 646657.4 0 1097901.4 0 3521907.8 1274558.3 0 1300781.3 0 4097536.6 3253183.4 0 0 0 1585283.4 0 0 0 1933813.5 0 4257213.7 0 0 0 2759657.5 1406461.2 0 3717551.9 0 0 0 0 4416575.5 4650585.1 6158331.1 3619676.5 2970622.3 3381728.4 0 0 0 0 0 0 0 0 4066919 0 0 0 0 0 0 3487973.3 0 0 0 1539315.5 3417444.9 0 0 0 4908385.4 2366452.2 0 0 0 0 0 0 0 0 0 0 0 0 0 2291071.7 0 0 0 2712866.8 0 9053857.5 0 1034944.4 0 0 0 0 0 0 0 0 0 805850 0 0 0 0 0 0 0 0 1667662.1 0 0 0 0 3808443.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2719050.9 0 4706328.8 6483114.7 0 0 0 5118100.6 0 5586011.3 0 4017473.1 2549762.2 0 3639517.5 0 661707.3 0 0 0 0 3853237.2 0 3125947.7 0 0 0 11618755.4 0 0 2571157.3 0 0 3931467.2 4344013.3 0 0 0 2522120.7 6570298 0 1965676.6 2789341.3 0 0 0 0 0 3573229.7 0 0 0 0 0 3777772.9 3675869.9 4274861.6 0 536.7022_53.2 - - - - - 536.7022 53.2 4 536.803_58.9 2019618.9 1351577.1 4711509.8 4336408.4 2099801.8 3104514.8 4892786.9 3199636.6 3089367.4 2564395.5 5258028.2 3853661.8 2440292.8 3487650.8 0 2463341.9 3624130.3 1560110.6 2021529.2 3442898.8 2941192.7 1486797.8 2873105.2 5379983.9 2624293.6 4203159.6 3991337.9 3463563 2531198.9 3759965.7 2455577.1 2876724.4 5106229.8 2989698.8 3201862 1339284.6 2636001.2 1377847.1 1230984.4 1110917.5 3038491.4 2008515.4 3085075.1 1914049.3 884363.1 3757565.8 3303038 3401828.4 3267682 2562628.9 1876929.3 2032495.9 3539368.2 3258283.1 1562764.2 4006693.4 1790276.4 2137667.7 4533922.6 2785911.1 2896141.4 5604802.9 1999675.6 1998582 3421699.6 4641419.1 2346410.6 2429496.7 3490134.9 1607427.5 4459281.1 4138148.9 2096403.2 1250925.1 3108328.1 3404833.9 3226343.6 2119271.9 1289002.8 2256806.8 2776793.1 1761046.3 3780873.1 2696339.4 2120193.3 2522360.6 2376644.4 1435495.8 2983651.2 3208273.1 3117127.1 2702971.5 4103762 6977846.5 2683159.5 1635432.5 2723292 3364210.3 2779744.9 2039087.2 2108413.8 2590027.8 3601271.2 4224050.4 2129504.2 3442175.6 3152035.4 2435127.9 2417954.1 2242699.7 5723176.8 1278998.1 2795578.4 1923098.6 2914377.7 1918980.2 2057284.3 3149985.3 2183350.3 3012094.3 3469442.2 3453380.5 3012631 3334782.3 3259767.6 3637304.9 0 1593478.8 6893611.7 1303067.7 2329142.5 4752787.6 3002056 2836634.2 3887070.5 2328661.2 1722794.5 0 1535005.5 1350100.4 1741685 2850747.6 1833078.7 2371085 2861803.3 2339913.6 4112198.1 4400662.4 3017181.3 1796801.9 5257798.7 1943934.2 3381654 2733241.9 1142314.8 3652724.4 4241465.9 1254982.9 4364417.5 3961819.8 4777384.1 3188845.2 2860414.6 2710891.8 2177488.2 3720570.8 3675123.8 3691343.1 3911901.9 1511274 2501720.6 3164923.9 1166600.4 2948993.4 2210674.5 2916640.6 2719302.3 2738210.5 3412845.5 1595334.9 3424783.4 3656373.3 3344333.4 2311972 1883873.8 2749675.4 0 3682831.6 566053.1 3786714.4 3506315.3 1524229.1 2795537 3544461.3 1599546.7 1267619.3 3248229.6 4126176.4 1769703.9 2468124.4 2294084.2 3775504.6 2766931.7 4601400.6 1607480.8 1886843.4 1396094.5 1440618.8 1460935.4 3093689.6 3200249.6 2060515.8 4319311.9 0 2379586.5 2484070.8 2364556.2 2749068.6 4432813.8 1583629.8 2860475.4 2852951.7 3305460.8 3951361 2429226.7 1526989.4 997483.1 3040938.7 1987457.7 1732810.6 2494479 5176405.7 4782541.2 2204791.4 0 4879778.3 2264494.4 3429508.7 4059085.4 4808947 1406230.9 2800054.8 2463430.1 3716463 2721004.9 2325856.5 2593750 536.803_58.9 - - - - - 536.803 58.9 4 536.8984_59.1 0 4639249.9 0 0 652371.5 521553.4 0 1252661.7 641392.1 1469555.6 0 493846.3 979352.8 382091.9 0 429814 0 531549.9 3506780.7 610117.8 558699.8 881415.1 0 0 883554.1 0 0 0 964099.7 0 371509.1 572980.8 0 849775 0 0 0 0 0 886986.7 709370.1 1236406.4 711223.2 1007370.4 1424958.7 0 545029 540169.6 0 0 941194 2012356.8 0 0 990620.1 0 580099.3 0 0 0 789789.1 0 0 217207.8 0 0 0 0 0 355744.8 41032.1 1665563.8 683089.9 2111671 0 0 0 0 3339479.1 1378005.6 150303.6 0 245819.5 0 0 0 0 1133793.9 241283.1 1324877.3 0 103278.6 2249350.3 0 0 104866.3 1119319.4 1830682.8 824331.6 0 2612720.5 0 0 0 277170.4 307340 456422.1 483508 0 920011.4 409631.7 0 749911.9 502585.4 261766 624050 636396.2 0 690112.7 1888647.3 903550.8 483995.9 616860.2 2011318.8 960266.6 455173.3 0 385923.5 0 341055.8 1161560.5 376831.2 253170.6 292350.9 544182.9 413061.7 0 0 0 775919.9 428909.4 991683.3 528359 1439986 445312.5 1231204.4 3254763.9 3099928.7 3511145.8 2208304 2814570.6 0 252961.4 1277097.1 379430.7 0 401173.9 320523.1 737374.5 71391.9 797539.5 900022.5 1189451.7 506944.2 0 1145541.9 2205638.5 1259308.5 314986.7 0 1211697.4 284283.6 891226.6 2403921.9 0 3311433.3 433714.4 0 1379775.4 449934.9 0 1157340 834109.3 135273.7 346403.6 367739.4 695661.3 1125998 213623.5 367398.4 604988.9 458812.1 1155737.6 368015.3 790259.4 0 2822466.3 1878043.9 0 639066.3 5281666.8 1569879.4 720849.8 0 1947546.5 322852.7 213282.2 0 0 293048.4 461984.1 0 1425464.9 1403166.7 1563626.3 1428758.4 392361.7 911218.1 904210.9 572103.1 408774 0 1063465.6 1600276.2 520608.4 193306.4 0 0 631138.3 1071743.7 1745175.2 962055.5 864378.3 726290.1 0 224931.4 381229.2 1351722.8 614181.6 208570.1 0 1403850.3 386250.1 1462755 1492910 0 0 536.8984_59.1 C14532 Fenoprop;2-(245-Trichlorophenoxy)propionic acid;245-TP;Silvex 2M+H Unique NA 536.8984 59.1 4 536.9106_17.4 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 96218.2 0 0 0 0 0 0 72487.5 0 0 0 0 82356.2 0 0 0 0 0 0 0 0 0 0 132781.1 0 84240.8 0 102488.8 140474.2 104504 115419.3 111957.5 79200.3 0 0 0 0 0 103319.5 0 0 64519.9 0 0 0 82822.2 1147533.3 57017.2 93011.4 88618.9 107023 97798.2 80078.7 70186.5 0 0 46980.9 81756.3 0 0 0 59375.8 88882.4 39724.7 0 0 32296.7 9542.1 442191.6 403300.8 0 0 56966.5 82881 74713.4 0 76728.2 78154.9 52795.7 27644.3 56051 0 0 0 64354.5 34838.6 68524.8 52918 83728.8 0 0 86505.7 0 53480.1 71512 88920.4 586306.6 78807 0 0 80768.8 0 67659.3 65676.2 0 54737.8 1169991.8 0 0 44632.4 609169.7 58246.7 67115.4 61832.5 0 0 0 0 0 0 0 0 0 0 47228.7 0 0 0 0 64495.7 0 0 0 0 0 0 58707.6 0 0 0 0 15927.5 0 35084.9 0 70461.8 0 779942.6 27679.2 47317.1 50654.5 49171.4 4577.7 42071 0 0 0 0 47882 0 0 0 0 44006.6 0 48386.8 53144.5 0 63114.8 31304.8 676122.4 33303.6 942301.5 0 0 30928.5 0 0 0 0 24315.6 0 0 0 460331.7 0 0 26025.5 35120.7 536.9106_17.4 - - - - - 536.9106 17.4 4 537.0004_60.3 3921965 19731328.3 25081683.8 24586956.1 2425183.5 2096830.3 1897564.9 3304966.1 2980275.5 2890605 1701083.7 2522227.3 1705549.7 2176088.5 2045212.4 1984447.9 3125785.7 2954508 2310828.9 3163062.9 3294380.4 3109518.2 2146393.4 1655754.5 3028710.8 23071495 23354379.9 7938331.5 2768602.9 1890460.4 3118853.9 2044800.7 3210857.6 2146988.2 2339261.9 2280093.9 2512213.8 3089591.5 2998984.1 2377555 924653.9 2557204.2 2325230.6 2659694.8 2499100 2853950.8 2487945.8 2613334.3 23365528.2 24273041.2 17988030.1 18262507.8 24226146.2 25646454.3 1816851 1640971.9 2419092.1 2730239.4 0 1499407.4 2573114 747811.5 2899278.4 1471721 3159315.5 1891852 2738158.4 2094499.8 4502970 1916656.2 1435502.3 3691028.5 2495314.4 1623636.5 23336756.8 23900500.6 1588786.6 2249263.4 3605662.6 2018890.5 2512228.9 1103487.5 2633235.7 2498844.6 1476540.1 3204565.2 2221066.3 1307641 2810949.7 3701841.9 1374827.9 1970528.6 10526632.7 884992.8 2105316.4 4011066.5 3729811.3 22273124.5 22139130.5 15184213.9 18194099 23369026.1 21570807.1 2387191.8 1923646.7 2253289.1 2530468.6 4558800.9 2070600.6 2725646.7 2029362.6 2023581.4 2893821.5 3500999.2 3222666.2 2776578.3 2388766.9 2136213.8 3018321.9 2642162.3 3112281.8 2883126.1 2082159.2 24478180.2 2714181.4 2765616.8 5317982.1 2678772.1 2163952.2 2493508.1 2611788.7 3711363.2 3766372.5 3508196.1 2864188.5 1890452.1 2375705.6 2075367.1 2320464.8 2147043.8 2736318.4 2784924.6 3315651.8 2812174 3870967.6 1786777 27908027.8 28876424 19680995.3 16074481.8 22809727.3 16426114.5 3216916 2299182.6 1769673.2 1787999.3 2305777.8 2267923.3 5929572.3 1976849.4 2489395.4 2614847.9 2017086.6 2422901.9 1723563.2 3479372.8 3591524.1 3532682.5 2736350.5 1289128 2525956.2 2030172.7 2425989.6 25173344 19514687.3 2124918.1 2392104.8 2286134.3 3252167 2871327.9 2735154.9 3548804.3 2587394.4 2817350.6 4133246.7 3578734.5 2393561.7 4841702.6 2535200.7 2593630.7 3606997.4 2853080.9 3789213 3927471.3 2150727.4 2668659.7 31630070.8 29152491.8 15857442.9 17455375 24922389.9 23180379.7 1963100.9 508406.2 2381359.7 1550164.7 2595127.1 1647017.5 2659289 2085733.7 3803543.9 1847317.2 4761797.8 2762962.8 2964290.5 2142536.1 2900247 1584712.4 3144875.9 2504384.2 2772993.8 2335753.8 25337646.7 25242813.6 1938211.3 2893110.9 1824081.1 2044859.9 1949722 2377092 2214679.1 10695913.9 2833928.4 2538609.9 4078222.7 2774172.7 3385119 2466948.5 2768151 2704412.7 2142454.3 1563070.7 2303815.3 23235741.3 21979721.8 14982919.9 2525793 537.0004_60.3 C11591;C19030 DIDS;44-Diisothiocyanostilbene-22-disulfonic acid;Fenson M+2ACN+H;2M+H Multiple NA;NA 537.0004 60.3 4;4 537.2955_42.4 8925608.1 6386930.8 17396389.1 19386854 4846451.7 2657192 4826612 6057186.3 5162460.6 4386289.5 5904594.2 5394464.3 4053653.9 4534076.3 4639601.9 4359955.3 4131391.5 4865662.9 5398100.2 5801881.9 5357020.9 3520263.4 4790313 5193209.2 5293036 18744263.3 19037883.1 8873963.8 4091253.9 0 5890110.5 5640675.2 4943327.9 5569037.6 7485322.2 4208677 5190362.2 5784482.1 6531387.3 5562825.9 3247102.4 4524638.2 4924300.2 5111385.2 5946959.1 5236937.7 6096185 5242395.5 20533446.8 23801332.2 22503209.9 23406625.6 15255042.2 15681061.5 3599705 5145435 4443690 5775043.4 2252808.7 3429298.2 5257420.1 5136918.1 6351174.8 4510638.9 4776820.1 6780800.3 5826410 4879169 3488006.9 4804514.3 3666701.4 5016591.8 5333179.2 3479241.1 18953384.2 18335346.7 4383095.1 5152164.3 6402167.1 5169348 4992456 4116131.5 9271971.4 4000494.1 4327233.5 6406144.2 4938540.1 4769597.2 5315935.6 5233887.2 6380583.1 6097827.3 7904761.2 3138524.9 5820684.8 5817011.8 5702569.9 22670301.4 20353150.9 16049733.5 14128790.6 18812439.8 16690208.7 4083003.5 4704554.1 5856362.8 5985923.7 7618408.3 4467245.2 4822468.5 3911283.6 3755073.5 4626471.9 6393420.7 4542337.3 4650439.4 7166749.5 3255565.7 6015286.2 3973164.5 5113314.2 5555684.5 4599236.2 14446906.5 5904537.8 5469213.6 17670733 5444073.5 4444747.7 5024581.3 4042399.1 5575666 7778789.7 5049665.3 4468108.2 4365721.7 5624263.6 0 3660230.4 5354872.4 5899527.7 4779812.6 6971329.7 5468339.3 5805012.4 6182438.8 20771989.7 22668664.5 25420472.4 24448410.6 14845579.6 14888986.7 4568417.5 4530704.3 10188850.9 4796316.4 3263975.9 4260273.8 5359697.9 5332350.7 4911505.2 5367844.6 6517190.7 4277225 3498668.9 7848525.6 4547344.4 4897582.8 0 4159080.9 4855190.3 3416193.1 6095113.6 17976466.9 16436630.4 5355440.9 5401816 5371964.6 5212067.5 5445210.8 6699934.3 6498286.2 3741034.6 5966349.3 5018227.8 3843562.4 6327537.6 4867500 6441247.3 4528031 5574493.7 4105784.5 4694950.6 5270988.1 5240044.2 5154253.6 16384756.1 23650832.1 22386399.2 19052204.9 15939943.2 16326488.8 3453325 2886578.9 5333032.2 4934135.2 5949759.6 4529703.8 4849500.7 7179194.8 5816004.8 4548976.7 6191112.5 4514689.7 6414357.6 4857319.2 4798628.4 5156638 5080564.3 5522237.7 3980393.9 5157492.5 19212544.1 16059304.6 3563588.6 5886028.3 0 5238714.6 4040057.3 5241509.4 4683596.4 7739729.4 4506301.2 4128187.7 0 4817227 4516116.8 6475144.4 5268404.2 5093997.7 6172897.9 4236188.2 4105856.4 20017411.1 16210456.6 27028478.1 5569707.4 537.2955_42.4 C07620;C13625;C14392;C14498;C14650;C14738;C15168 Diethylstilbestrol;DES;4-Methyl-24-bis-(p-hydroxyphenyl)pent-1-ene;Equilin;17alpha-Dihydroequilenin;3-Hydroxyestra-135(10)6-tetraen-17-one;6-Dehydroestrone;Indanestrol;44-(2-Ethyl-1-butenylidene)diphenol;11-Bis(4-hydroxyphenyl)-2-ethyl-1-butene 2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H Multiple InChIKey=RGLYKWWBQGJZGM-ISLYRVAYSA-N;NA;NA;NA;NA;NA;NA 537.2955 42.4 4;4;4;4;4;4;4 537.3383_42.9 0 0 5003498.9 0 0 0 0 0 0 0 8860109.7 0 0 3889318.7 0 0 0 0 4930757.9 2751947.4 0 0 0 2543345.7 0 5675230.9 5837817 3289165.7 0 10437177.4 0 0 3349071.8 0 0 3608991.5 2346443 0 0 0 10675291.4 0 0 0 0 0 0 0 0 0 7312470.6 0 8413334.2 3493105 0 0 0 0 0 0 0 3570190.4 0 0 0 0 0 0 0 0 3428417.6 5023734.8 0 0 0 2118211.3 0 0 0 0 5370350.9 0 0 0 0 0 0 0 0 0 0 8125354.3 0 0 0 0 0 0 3905036.3 0 0 0 4420686.7 0 0 0 0 0 0 0 0 0 0 0 3647381.8 0 0 6060587.2 0 0 0 4495421.9 0 11415023.8 0 0 0 0 5430459.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4957490.5 5277349.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7278855.3 0 0 0 0 5415304.5 6299466.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1851026.5 4875048.5 0 5286999.9 5696794.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4736894.4 0 0 11634031.5 0 0 0 0 0 0 0 0 0 0 0 3557217 0 0 0 0 0 4847112.7 0 0 537.3383_42.9 C07188;C20352 Verapamil;transoctacis-Decaprenylphospho-beta-D-ribofuranose 5-phosphate M+2ACN+H;M+2ACN+2H Multiple InChIKey=SGTNSNPWRIOYBX-UHFFFAOYSA-N;NA 537.3383 42.9 4;4 537.3525_78.3 0 0 3247886.9 4193611.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4368678.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4194577.9 4834156.8 1358250.3 0 2583387.4 2307835.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5259865.3 3053246.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4067913 774300 1258737 4602223.2 2171100.9 1869341.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1740353.1 0 0 0 0 3483599.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3269586.4 8544386.6 2475796.5 1152727.2 2210891.7 2220110 1061981.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2971100.1 3082757.8 0 0 661522.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6978687.8 0 2163639.2 0 3250175.2 3157013.1 2125791.4 1501151.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5038511.3 4299594.3 3599647.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3525370.8 4441527 0 537.3525_78.3 - - - - - 537.3525 78.3 4 537.378_25.6 0 0 0 0 790656.2 1006031.5 3221627.2 0 0 0 0 0 2851725.4 0 1273862 831924.9 1873786 1569997.7 0 3380993.3 0 5089718.8 0 0 1896896.3 0 0 0 1000590.6 0 1866529.7 330139 0 1966535.8 0 0 1763274.2 2093919.2 0 2764226.2 869881.3 3596871.7 5937590.8 4947293.8 1002550.9 0 1940529 0 0 0 0 0 0 0 3974670.6 1863887.4 1487340.8 570282 0 0 2429157.3 530797.5 1220715.9 0 2791196 2383625.6 0 1913235.5 0 3766519.4 2832860.1 2258884.7 1410631.2 3417645.3 0 0 2769069.3 4906536.8 0 0 971406.1 2214483.9 1723078.1 0 216248.5 1717116.2 0 2621443.7 1414251.5 3973746.5 2342040.3 856634.4 2526959.5 3385307.2 0 0 0 0 0 0 0 0 0 1670590.8 1925918.9 0 1932618.5 2529654 0 2372609.1 1705515.9 2012204.1 0 2753402 0 0 0 1681510.7 2863298.1 1499680.5 3055536.8 1524114.7 1816118.7 0 0 2066904.2 1336761.1 1766046.4 1676099.5 2051015.7 1762681.8 0 1169824.1 1575514.9 2211543.6 2741942.2 2220915.4 0 0 1562729.9 2024676.9 2642883.8 2169445 2375397.8 10616596.6 1622776.9 0 0 0 0 0 0 0 3813941.1 0 3779912.6 2051017.1 1684753.6 1401268.8 2257984.5 2108982.6 0 0 3994316.3 0 3959858.4 1779223.8 731042.1 0 2272950.4 0 0 1030279.6 0 0 0 953814.9 2464718.9 2722697.6 0 0 0 2849216.4 1183669.7 1950077.5 2373415.2 2094103.8 0 3320254.4 0 752899.6 2734155.2 0 694388 0 985981.3 0 0 7830051.3 0 0 0 2193163.9 2210407.8 0 5113455.7 0 0 0 0 1964393.8 0 0 0 563124.4 2476715 781675.2 1820166.4 2812659.9 1444996.3 0 0 0 2953372.4 0 2340712.3 6539581.4 0 0 0 0 0 0 2117365.8 0 0 998038.6 2634331.5 3582602.7 640061.3 0 0 2466596.1 0 0 0 0 537.378_25.6 C15107;C15217 3-Methoxyestra-135(10)16-tetraene;4-1-Ethyl-2-(4-methylphenyl)butylphenol;3-(p-Phenyl)-4-(p-tolyl)hexane 2M+H;2M+H Multiple NA;NA 537.378 25.6 4;4 537.3897_85.9 0 0 4308503.5 0 2770860.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2481193.4 4155383.9 186724.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3115690.4 3385140.3 9042729.8 7811986.7 3350249.1 1938144.8 493992.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7612472.1 6887465.6 0 2700242.1 636992.7 0 0 733554.5 0 0 0 647995.5 0 0 0 0 0 0 0 0 0 0 0 6351786.5 4014566.2 2754105.1 2465578.8 0 3669389.9 4708728.4 0 1069607.5 1259588.3 0 934798.1 1378459.7 0 0 0 0 1245114.5 0 0 0 0 0 0 0 0 0 3442504.7 948138.2 0 0 776793.3 891874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8376721.7 10718334.4 5415477.6 1983444.8 1858478.9 0 5349430.5 0 0 0 0 0 0 0 0 646758.8 0 0 0 0 0 0 0 0 0 0 0 5048719 0 0 1369967.4 908640.8 0 612884.1 3375347.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3142133.9 5148549.3 5829439.7 4930612.2 5073136.9 3373768.3 5923154.4 914238.8 2352523.9 0 1002995.6 0 720470.1 0 0 1245153.5 1632972.1 728057.4 0 470805.7 0 698931.4 804155.4 0 7113578.9 9553829.1 0 2113076.5 863053.2 936849.9 2216586.1 2605539.7 1472964.1 0 0 0 0 0 0 0 0 0 0 0 0 0 1988344.8 0 3772387.9 537.3897_85.9 C07608 Hyperforin M+H Unique InChIKey=KGSZHKRKHXOAMG-UHFFFAOYNA-N 537.3897 85.9 3 537.4148_25.8 3444374.4 0 0 0 3445438.9 15920003.3 9200976.8 8623763.8 11850029 17604723.7 5147467.8 11255522.6 1112570.5 1548496.8 7272559.8 4903747.5 3690773.8 5410461.6 7913906.8 4083882.3 9507408.1 12223789.1 10016765.6 3456052.1 4520229.1 0 0 8442692.7 13226063.5 6922879.5 4728963.3 8993247.4 9859356.6 5653544.8 3559267 7839843.8 6376270.1 5071860 7733219.2 2623352.5 4391279.6 12057845.9 11681138.6 0 11600138.2 17637974.4 5733212.1 7037009.7 0 0 0 0 0 0 6459589.6 5828331.9 5168019.6 4735588.1 5978778.7 8097244.5 3084147.8 7217282.4 6455428.5 6235200.5 3472916.4 9188285 18917355.4 5531786.9 10551394.4 4759843.9 6230689.3 3437984 9501570.3 1592923.1 0 0 0 9866830.3 12416985.1 11876860.1 5722412 9014261.3 4309459.7 7524557.3 12693993 16343766 15164836.5 2879018.8 8341509.1 3523469.5 3237581.9 5836349.4 3626928.7 0 7832852.7 11613750.6 16470910.4 0 0 4071190.5 0 0 0 7468200.9 10913046.1 8602411.9 5292608.9 5281192 10379930.9 11530348.9 4443111.3 6614922.3 7096208.5 3960814.9 10775656.1 3291744.8 11962104.3 6905655.8 5115748.5 17787497.7 4177209.9 9124073.6 7555257.2 0 13487118.8 6533122.9 5909000.5 4102833.3 5588272.5 5296697.3 2624066.7 16472596.8 3227784.4 9216735.4 3268932.5 8187671.8 2650539.7 0 15127025 6148414.6 8801008.7 5302606.8 3054585.6 0 13214262.1 7713792.4 0 0 1146044.9 0 10646175.9 0 16496821.9 0 9551149 3780304.7 2926869.5 6267167.1 5799610 5231122.7 5958893.8 12033971.6 4651724.1 8909397.1 0 8130574.2 11740839.5 5034263.3 13105964.1 0 6897297.2 5886068.3 6334949.8 0 0 0 8294350.2 3008931.8 4840015.4 7008240.9 15453152.5 4061434.4 4885791.8 4625450.6 5080599.4 3931900.3 6020668.6 5848802.5 0 6196975.1 6768316.2 0 22738908.8 6414023.6 10637364.4 5708200.4 0 0 4347034 0 0 0 7664187.6 16679434.7 8541966.1 7627385.1 9047777.5 2973583.6 8535897.2 6422710 8316232.8 11687668.9 12269006.8 5204650.7 6700546.7 3381784.3 19342526.9 3426023.1 3518354.7 12141259 12802276.3 7797513.8 0 6712866.4 17548506 7480173.1 0 5435456 0 6552129.7 5187894.2 7502376.7 647019.8 3677244.2 0 4643878.9 5188412.5 5458596.8 6180955.3 5507901.3 5274714.2 9909359.9 5602348.8 0 0 0 10132236.6 537.4148_25.8 C15294 N-Methylindolo32-b-5alpha-cholest-2-ene;1-Methyl-1H-5alpha-cholest-2-eno32-bindole M+ACN+Na Unique NA 537.4148 25.8 4 537.471_24.3 0 0 0 0 0 0 0 0 0 0 0 0 360451.2 0 0 0 346009.5 0 535884.4 0 1232117.3 1178561.2 0 0 0 0 0 0 0 0 0 0 0 705760.7 0 0 0 0 0 0 0 0 0 938919.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 862457.8 0 0 0 0 0 799071.9 0 1040456.7 0 535497.3 0 0 0 363257.5 0 0 973437.3 0 0 0 0 0 0 0 0 0 0 468968.4 0 0 0 0 0 216112.6 0 0 0 0 0 1165683.9 0 0 0 0 0 0 0 0 275387.3 539307.5 0 1119544.2 0 867744.9 897275.3 0 0 0 0 0 0 0 0 0 0 0 0 921961.3 0 392137.9 0 0 0 0 0 0 687895.2 0 0 429991.2 0 0 0 1139826.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 743023.5 0 1067184.9 352263.7 0 0 0 0 0 0 0 680618.1 0 0 0 0 0 0 0 0 0 226637.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1525568.2 0 0 0 0 0 0 0 0 0 479328.2 0 643330.4 0 0 622453.3 0 0 0 0 0 498775.6 489450.3 0 828750.3 689703.1 632592.9 832725.4 0 0 365425.7 0 0 0 0 0 0 0 0 0 0 0 537.471_24.3 C16001 Reactive black 5 M+2ACN+2H Unique NA 537.471 24.3 4 538.058_69.3 0 0 0 0 1609254.7 345018.7 0 0 0 0 313246.5 0 0 2032186.6 450494.1 0 0 0 0 296481.9 203954.2 1438085.1 1205837.3 1537240 0 0 0 0 839051.7 0 226944.4 348725.6 1115636.3 0 0 1609403 111953.7 153852.8 408003 1280717.5 0 403137.4 341337.2 472043.2 182610.2 416316.9 0 228757.4 0 0 2235138.1 0 0 0 257379.1 167152.2 619420.1 655804.4 605993.6 2912572.5 207793.4 0 365879.5 0 0 177694.7 2753680.7 280200.3 379185.8 0 439885.4 0 497553.2 325420.5 0 0 1879049.7 585452.2 0 286622.4 249522.6 466210.8 328259.2 636803.6 481678.7 0 402418 0 307469.3 0 0 0 0 410427.3 289604.4 0 1603429.4 0 0 0 0 0 0 231158.9 558470.3 369817 494076.6 532572.8 589185.7 0 918781.2 0 565017.7 438322 0 227957 0 3521904.1 349991.8 441710.7 0 344400 365671.8 0 547293.9 649899.6 0 1505735.3 0 900459.6 418449.7 0 126312.4 254583.5 375234.7 0 1161799.9 0 502113.6 139793.6 200740.1 258606 0 1998226.1 0 0 0 0 0 0 0 0 1178542.3 182616.9 305561 0 410472.7 0 0 0 0 308133.8 0 407173.1 0 0 658029.1 618109.5 575491 629604.2 223332.1 596953.6 0 0 0 0 2197676.3 339933 1008715.4 387507 700159.4 177045.3 541753.3 221499.5 908274.3 507857.9 0 341942.6 394567.4 3914087 406919.5 0 377996.8 537354.2 354353.4 513075.4 0 0 0 0 0 0 513603.8 0 259393.7 190473.8 1393108.1 1119179.2 587873.4 0 805599 1437395.8 1449071 779090.3 727639.7 500989.5 620986.4 0 425521.2 279913.3 493507.3 91263.2 0 0 508240.7 594083.1 0 2647803.4 646063.1 61548.2 475996.4 0 427009.9 700000.9 0 71413 0 2424625.9 0 824066.1 1533345.1 0 278994.8 0 0 0 0 538.058_69.3 C11007;C19700 Linuron;4-O-Demethylrebeccamycin 2M+ACN+H;M+H-H2O Multiple NA;NA 538.058 69.3 4;4 538.2594_43.7 1459515 6946263.1 3680775.2 3555966 0 3560583.8 6481068.6 0 0 2702687.5 9233240.2 2667646.1 0 0 0 180029.7 47423.8 0 5409 0 0 4670516.4 5534761.7 8671759.9 0 3802039.9 4663203 4125412.7 0 0 0 0 0 339903.5 0 1055537.5 0 830986.6 11873027.8 0 143591.7 0 0 2116630 2742674.5 0 0 0 3438258.5 3617054.7 9355828.9 7052313.1 3445434.4 6163870.8 0 0 1022096.6 1902452.4 1475580.4 0 0 2643463.6 1971455.4 3802361.2 3232045.3 3922422.3 0 3114823.1 0 0 1049185 0 246296.3 0 2826319.1 3489815.1 4148915.9 721216.7 0 0 1451032.6 8326959.6 0 5284091.3 12830156.5 1712151.5 0 2508329.9 161693 1063598.5 4522289 2074849.9 0 1610087.6 19039.7 3448971 0 5275274.5 5464939.7 9868780.6 5993796.8 4142435.8 4402012.4 2345091.3 11251705.4 16561136.5 0 0 811650.2 860201.4 1248123.7 7656588.9 0 524369.7 0 3652025.8 0 5655677.1 4809052.4 820651.2 1668407.3 2303100.3 1643803.1 4736010.2 5224005.9 0 0 3363254 3565091.2 692870.2 7022999.5 2492708.1 0 1959985.3 815377.3 1453437.7 505218.2 0 6983992.9 1078589.1 2292668.9 505738.2 388592.5 380884.4 0 0 3566628.7 2971301.7 6803745 5160338.4 2379113.4 2907736.1 13948084 0 4459033.1 1433548.4 623373.6 3817153.6 2871449.4 0 0 0 0 0 569118.6 0 0 1098069.9 4348106.1 6017266.9 1431933.8 3729755.2 0 2981077.1 3634369.4 0 0 0 0 0 1294909.3 0 2459987.8 0 11502038.1 12045799.1 1408795.1 1782220 2854085.3 669225.7 1471821.2 2314449.2 10698955.5 863009.3 1265271.6 2058707.6 4944689.6 2362058.3 5658734 9168650.4 4606512.5 3653406.8 3451115.8 4192842.9 4841235.7 10939875.5 3419238.8 4473724.8 1334176.3 12636716.4 0 1528251.9 0 0 0 699933 0 0 0 0 0 574583.9 3935895.9 4786916.1 738955.4 0 2552265.8 938968.2 2992226.2 0 0 4096930.4 1282626.7 290710.2 0 0 2002089.7 458213 0 0 1606079.2 0 577441.6 4931467.1 4453496.6 9279882.6 3670716.4 538.2594_43.7 C07423;C07813;C08760;C15701 Pentobarbital sodium;Beclomethasone dipropionate;Beclometasone dipropionate;Glaucarubin;Syringolin A 2M+ACN+H;M+NH4;M+ACN+H;M+2Na-H Multiple NA;InChIKey=KUVIULQEHSCUHY-XYWKZLDCSA-N;InChIKey=LZKVXMYVBSNXER-UHFFFAOYNA-N;NA 538.2594 43.7 4;4;4;4 538.3501_43 0 0 3219471.6 1452846.7 0 3495550.5 3403147.5 8387271 3656786 3352376.8 5138197.5 2401175.4 0 6663625.2 2480025.9 1658495.4 0 2579544.8 0 0 0 2274850.5 2912192.6 4665238.3 5838356.8 2531297.6 2706128 0 1967290.3 5241190.7 0 2623809.5 0 0 2751226.4 2625476.2 13213610.7 3672182.3 0 2041755.2 0 0 2766034 5865424.2 3193776.5 3111330.1 3560139.6 0 0 3139887.9 0 0 2243421 0 0 0 2293893.5 0 0 0 6705528.9 1286756.2 0 6820481.5 6134219.4 0 0 0 0 2468604.4 2831474.5 4012192.2 2385599 6292429.8 2678375.2 1644254.3 1668980 0 0 0 0 1947048.1 0 0 4965043 3818496.6 2773772.9 1818199 0 0 0 8924888.8 1991516 9431385.5 0 3918814.1 0 2310031.7 0 0 0 4056750.5 4083076 0 0 0 0 7469494.9 2040188 2107757.5 0 0 5678882.5 7509708.8 2959925.8 4964597.4 4682335.3 1963024.5 3319880.5 2399860.2 0 0 0 5946726.8 1886265.3 4220793.2 0 4778945.9 2681026.4 1001267.4 6402628.4 2022977.9 7280407.3 3868989.6 0 2599921.5 0 0 2042062.5 0 1478914.8 0 0 0 0 0 0 913134.4 0 0 2456370 0 0 0 0 4598066.4 3536168.8 3058062.3 1680472.6 0 2873174.7 2678474.6 2882558.6 1783102.3 3385411.6 2301960.4 0 0 7130170.9 0 0 6766167.7 3324694.9 0 0 3219247.4 0 7623851.2 5600972.5 4113462 5532829.1 5231387.2 0 11543901.9 1396366.5 0 0 5349942.1 8644229 0 3232747.1 1288638.7 2038469.6 1822201.7 3244771.4 6178658.3 0 2791885.1 0 0 2510653.4 0 0 0 0 0 0 0 0 0 0 6393027.6 3723006.4 0 3158859.1 8210117.7 1186217.7 2652046.2 5483792.5 3542442.2 1210957.1 0 3414142.7 2855382.7 982367.4 0 3844850.4 1873515.2 1060789.7 0 0 3535228.8 3203386.3 1512216.7 0 5556492.8 3581368.8 0 5032979.5 0 9911890.7 0 0 0 0 0 2828780.8 538.3501_43 - - - - - 538.3501 43 4 538.3864_39.3 14491239.8 10777665.7 11372095.8 13246543.2 5722977.5 16241629.4 4498094.3 9359355.2 5953960.8 8616566.1 5286700.5 5440448.4 4187758 26537816.5 9107980.1 12849699.2 0 14002116.1 24834655.4 18088766.5 28021573.7 7393698 5317346.1 3553911.2 13910693.5 24997790.1 23619549.8 22580464.9 19638638.8 17265238.2 15288088.1 19011191 26570106.9 8820294 12617378.7 3801400.8 15829360.6 11757597.7 6206372.9 6395369.2 9408978.8 6950751.3 12298236.1 0 20297678.6 18052525.5 5460673.9 4633151.8 18534093.3 20678179.2 16945405.8 20687657.4 6757305.7 10195508.1 26114858.1 25750961 6439036 11126670.6 16053587.9 12464334.9 10151481.3 9924443.1 17255095.5 8860946.1 9217576.6 4739177.8 27281598.5 12554526.8 7190681.8 4576857.7 6885232.6 21429796 15637057.8 6997875.5 9196693 8410956 13684687.5 0 25294458.8 12008602.1 28437680.3 4125526.5 10362699.1 10394034.7 10431400.3 4836830.8 6419566.3 11213939.3 25534273.7 8489101.1 21811720.3 15715590.4 5035805.5 0 13624138.8 10782986.2 8347685 27619096.4 5409618.8 18973495.2 22450222.9 10072650.1 23840861.2 17457406.8 19975081.7 10207728 9487481.9 11274941.4 7485944.8 23076471.2 10871220.4 24383506.4 17413806.1 11110529.7 8421905.9 14585942.6 11782538.7 1612671.6 16980428.2 18809424.9 12382427.3 27286440.6 17669791.5 18796015 19565496.4 10609631.2 1466149 8541978.8 11821432 3918302.1 9120567.6 2435631.8 14633169.7 14595474.5 8268235 3638557.7 7263854.8 0 5462393.6 26993124.7 3223666.6 18420620.3 12017938.7 10243596.9 8199557.1 16414929.5 20379896.2 23345794.4 5924312.5 16904008.1 21240176.3 8272986.5 0 15519567.2 8900225.7 11056627.3 9436785.5 0 4557901.5 16455857.5 9708669.1 5099266.4 3500546.3 8796506.4 1871140.6 11767585.9 3175733.5 2785864.8 0 11724144.9 5214398.5 19089304.4 16600376.1 29218600.4 13934254.4 17607004.7 24448631.3 22808689 0 25160806.7 8118551.1 11105781.9 12321785.1 20763242 16216977.1 9719944.7 10516032 0 17774219 21986161.2 15212194 3051484.5 8950791.5 9601234.8 11590100.8 21581951.7 19016811.8 21838437 23210581.7 11113314.1 13628208.4 10598792 19176694.4 10699807.9 25921843 17194719.1 16000601.1 17960409.3 11292030.5 20775278.6 27621015.5 23354754.4 15721205.5 10684968 17036816.1 16024773.4 13529350 9761614.9 6159500.1 1947064.1 16407569.9 4244730.8 16819046.5 4474842.5 1298735.4 22059282.6 15144495.3 21438476.2 8128025.4 15354433.7 10828816.7 1481855.3 4936262.5 942001.9 0 8212407.1 9647315.2 17266196.7 6824545 3519282.8 21913744.8 7455822.6 18442121.6 27820484.8 20271211.4 16182807.8 19271071.8 538.3864_39.3 - - - - - 538.3864 39.3 4 538.419_29.6 0 0 0 1141629 0 12034880.9 5361547 7190600.8 0 9597602.4 0 3845130.2 0 0 0 0 0 0 0 0 0 13747664.8 0 0 0 0 0 0 3208190.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15556711 14591097.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13883784.5 0 0 6898132.4 0 9841317.1 0 13066851.9 0 0 0 0 0 0 0 0 0 5859519.2 0 10221439.1 20040774 9748401.6 0 0 0 0 0 4504543 0 6539596.5 0 8349539 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10175286.8 0 0 14289035.9 0 0 0 0 0 0 0 0 0 0 0 9492034.2 0 1298673.8 8033579.9 0 0 0 3023789.3 0 6472653.3 0 0 0 16391443.6 0 0 0 0 0 0 0 0 0 4218000.8 0 0 1387711.1 0 0 3628130.6 7751886.1 3308193 0 0 11813581.4 5335580.2 0 3302956.7 0 0 0 7339966 0 0 0 0 0 0 0 9532632.8 0 0 0 0 0 0 0 0 0 14065373 0 15778812.8 0 12947320.9 0 0 0 0 0 0 0 0 4679497.4 0 0 0 0 9381450.1 0 0 0 12862937.3 9550125.4 0 0 5898686.5 0 0 0 2490518.1 0 0 0 3984541.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17201249.4 0 2096594.5 0 0 0 0 0 538.419_29.6 - - - - - 538.419 29.6 4 538.4464_26 640647.8 0 0 0 1167150 6839340.8 3227132.4 2491026 4401401.6 7062036.3 1624244.4 7520629.1 0 1094389.5 4864137.9 9017455.5 0 2441188.4 0 0 2006913.1 3418871.9 9717577.2 0 16706029 0 0 0 5825494.7 0 0 2656615.3 0 1964749.4 6601682 1694718.3 643553.3 10046651.5 18631681 1093893.1 2828624.6 7229554.3 4086873.1 1361855.7 5114767.4 4562980.7 0 12512814.7 0 0 0 0 0 0 0 1127829.9 0 5737130.5 1867968.2 0 0 1512089.9 2530658.2 0 0 5736511.3 7799644.9 6167906.8 3696017.7 0 853932.6 691013.6 2324165.2 0 0 0 0 4851797.3 10383945.2 0 0 4511368.1 14300913.3 2693906.8 5017860.7 6154477.5 2385108 0 3317624.1 0 0 0 9419990.1 0 3916090.4 8672788.2 8463810.3 0 0 0 0 0 0 0 0 6153591.9 0 0 4403912.6 0 2178495.3 0 0 1531200 10970073 2601013.9 8206726.1 2910759.7 1863982.7 6846079.9 0 2049673.3 0 0 4720412 0 1887970.4 7655474.4 3071842.7 2771425 0 4322135.2 0 4447114.9 0 24335618.5 0 0 5254495.8 2244448 4652335.1 2879833.8 1931548.6 0 5184522.4 1921070 0 0 0 0 0 0 8462557.2 0 863492.9 6163420.4 0 3115481.4 6769921.6 1077774.1 4533602.1 2702163.8 0 0 0 4166060.3 2382400.7 2035182.1 7020479.1 264327 1308011.1 2458299.1 4775928.6 0 0 0 0 0 0 12817241.8 9212584.4 1765188 0 0 0 978787.4 0 1447455.1 0 0 0 0 14010822.7 1016396.8 0 12039843.6 0 0 0 0 0 0 2587135.8 11068571.8 4703498.4 4133079.6 0 0 4634313 0 0 0 4147241.8 1984575.1 4285852.7 972895 7990216.5 0 166226.4 6071719 5258253.9 4800402.3 0 0 8290388 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538.9009_69.6 426818.6 0 0 0 0 1259798.8 755672.4 335361.5 610410.2 116665.3 877233.4 1595052.9 57930 412849.1 1118104.9 555529.4 201636.9 1149971.7 653335.4 698663.1 239821.4 718238.7 281920.6 19733.4 935000.9 0 0 0 147139.9 139843.3 1406664 297487.9 96667.5 0 987505 102438.7 340669.8 374944.2 570577.8 2602189.9 1291907.7 652026.9 1118247 0 0 1235278.1 1625089.5 208183.1 0 0 0 0 0 0 0 447384.2 745910.6 469977.3 705025.7 0 408225 231000.1 189773.4 0 0 314213.7 1057074.6 217124.6 815359.9 351736.1 272805.8 186747 419462.8 755014.3 0 0 1714961.3 0 0 175728.9 0 261909.6 219259.7 162265.6 0 0 0 0 0 1471627.6 273705 4490009 0 796749.3 602388.4 0 452773.2 0 0 0 0 0 0 1787589.4 109157.5 2310928.7 134891.1 1056792.3 0 11084.9 2902510 1780782.2 0 0 0 277385.4 66817.9 0 0 255065.8 0 750773.4 143832.2 0 314414.3 1090932.7 935598.1 20469.1 0 93352.7 1100791.4 0 834727.3 334799.7 201178.5 0 270495.6 0 0 0 0 85217.2 0 0 0 648724.2 0 0 0 0 0 0 0 0 791013.4 0 0 0 0 0 0 0 0 207860.6 224417.1 209201.3 0 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5182999.8 5023413.8 4598781.4 2541744.8 4239682.1 0 3212238.7 3074360 4703901.3 8381830.1 3052155.3 0 4427816.4 10834662.6 0 0 0 0 0 0 2237083.4 3226025.7 3395469.4 1838537 1610618.9 2792362.5 830277.6 4947359.6 10554527.7 2869828.1 1941207.9 2747621.1 3318928.4 7680811.7 5267399.8 5049700.9 0 1748934.1 4888739.4 2309513.1 9528168.4 0 0 4019460 2298329.4 5579150.6 10627801.4 7722929.4 3570645 6078266.3 4700868.3 7909701.3 4509043.4 1552486.2 5510657.3 1988645.7 8504524.1 6589782.7 3534068.2 1932028.4 7224610.2 6664026.9 10381732.8 5860420.3 0 0 0 0 0 0 9831967.7 4842855.3 6630048.1 8109205.1 6865487 3274992.4 7395132.7 920672.6 1952578.2 3176614.7 4410797.7 4803990 3704878.5 5590528.6 10126176.9 9237942.9 5238252.5 7864693.8 8232051.9 5582973.6 0 0 5939768.6 6492535 2678761.4 2589829.1 5142942.6 12063043.2 8170989.9 1985187.1 4498513.6 4628734.6 0 6605146 1819315.7 5673375.6 1010153.4 3285465.1 2437688.7 7923873.3 5615516 0 0 0 1318533.8 539.1113_29.1 C03177;C03433;C10445;C10468;C11435;C16222 Streptamine phosphate;Streptamine 4-phosphate;13-Dicaffeoylquinic acid;Cynarin;Isochlorogenic acid b;4-(Cytidine 5-diphospho)-2-C-methyl-D-erythritol;Formononetin 7-O-glucoside-6-O-malonate 2M+Na;2M+Na;M+Na;M+Na;M+NH4;M+Na Multiple NA;NA;InChIKey=YDDUMTOHNYZQPO-RVXRWRFUSA-N;InChIKey=UFCLZKMFXSILNL-PSEXTPKNSA-N;NA;NA 539.1113 29.1 4;4;4;4;4;4 539.264_42.6 87158.2 3063814.1 2353926.4 2600143.9 32479.2 0 1207855.7 0 0 0 1501927 0 0 0 0 1130148.1 714904 0 0 0 0 905743.3 1143786.2 437550.6 0 4577418.8 389906.6 0 0 2598451.3 0 0 4896851.3 0 0 4441830.2 0 0 2729941 0 0 0 0 1121208 3546636.1 1165997.6 1653277.2 0 180382.9 2059245.7 1406263.9 0 0 0 0 0 2405596.4 571994.1 2156010.2 0 0 615812.9 0 2527258.9 0 1017494 1159617.3 0 0 3097788.7 3891555.3 0 0 0 0 0 1072349.9 0 0 0 3432743.4 325814.7 890977.3 647500.9 2190567.8 4589966.1 0 3956225.6 0 0 1109350.1 1544210.2 0 0 0 1753374.1 0 0 0 1567042.6 1064767 0 0 0 4058326.1 6263311.4 340069.2 0 917815.1 0 0 771022.9 0 0 0 1504917.1 0 2659267.8 628469.9 0 2908955.6 269736.2 0 1159605.7 0 0 0 990819.7 1710038.5 1872187.3 3049398.7 0 0 3899203.7 2477469.5 4215890.2 883960.5 0 2037646.1 0 0 0 1845312.3 736479.4 160560.3 0 0 0 1317835.4 1058877.3 0 981646.8 6203670.5 0 2153894.9 0 0 999255 1052805.4 0 0 0 0 0 0 0 0 0 1249915 2578578.4 1428371.9 1650515.1 0 0 905410.7 0 2676201.7 0 0 0 0 0 0 0 4276170.9 0 1286167.1 0 202549.1 0 0 0 3357634 249199.3 0 0 0 0 1095712.3 1617250.3 0 0 918797.1 1355862.2 0 2417216.3 6120029.9 0 0 1433507.2 0 3430436.7 0 5191246.9 0 444338.9 0 0 0 0 0 0 0 0 0 0 2247709.4 1454917.1 1528396 0 788655 0 0 0 0 0 0 896252.5 0 0 2220822.6 0 0 1056517.2 1311367.2 1109202.3 0 539.264_42.6 C08810;C08849;C09990;C20521 Ajugalactone;Asclepin;Thiobinupharidine;Cyclo(Z)-alphabeta-didehydrophenylalanyl-L-leucyl;(3Z6S)-3-Benzylidene-6-(2-methylpropyl)piperazine-25-dione M+Na;M+H-2H2O;M+2Na-H;2M+Na Multiple NA;NA;NA;NA 539.264 42.6 4;4;4;4 539.3903_86.3 0 0 645358.2 1048886 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 433154.1 718705 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150325.9 821661.2 1850202.4 33012.8 1782572.3 2228509.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1144854.8 3441646.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151678.6 686034.7 477796.2 4778400.2 535735.6 643545.4 0 0 2919364.6 0 0 0 0 0 0 0 0 0 518525.5 0 0 0 0 0 0 0 1185894.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 849285.7 970567.2 698396.8 1130430 0 403664.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88199.7 0 0 0 792956.6 290117.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 798022 860238.2 507476.3 510795 2905698.9 1256860.9 479927 0 0 0 0 0 344534.6 0 0 0 0 0 0 0 0 0 0 0 0 0 1284273.6 1758828.6 1074668 310015.8 147462.5 0 0 0 0 0 0 0 0 0 73931 0 0 0 0 0 0 574192.9 600788.5 402565.5 145840.3 539.3903_86.3 - - - - - 539.3903 86.3 4 539.4294_26 4034737 0 0 7748650.8 5370099.3 27674823.6 12819826.3 10079635.3 18242906.2 33143118.6 7949282.6 15400429.6 5159132.8 6219794.4 14590385.4 7189494.9 6877450.9 10586890.2 15413397.2 9311839.2 16963433.4 30167305.8 10864078.3 9416744.4 9720047.2 0 3219423.9 13154652 34269354.6 7685218.5 7727046.8 11390705.9 13726257.6 11756626.6 6783252.5 9048183 9247669.1 10113852.9 11083632.2 6600106.7 8548943.7 18389465 22970365.2 5685455.5 23703281.8 25961268 8312058 10170661.6 0 0 4230097.2 2319731.7 2998099.2 3935072.1 9440776.8 9768442.3 10322357.1 9910644.5 12559149.4 19963307.9 5274246.1 13865678.7 12235641.2 8616188.9 5096111.2 22657104.1 19454665.2 13396166.3 23974669.7 9734513.7 10220504.5 8390489.4 14568026.6 5051010.4 0 1732891.3 3020388.8 18256290.6 30204391.4 24769780.9 15453026.4 18043247 10999016.2 7438951 12622573.3 13532400.9 13512524.7 6248839.6 15304509.9 5790774.1 5398294.9 10776591.7 6308694.6 1947635.8 9914567 25849632.7 34010262.4 0 0 0 0 0 0 8318937.1 33077203.2 19037324.3 10492350.7 8403113.9 26614334.4 19700915.8 5405512.3 11397620.6 9279112.4 8383099.6 19244430.5 3497417.6 11965340.7 7552363.5 8890359.7 26062167.3 5727229.3 10829103.8 12169180.9 0 18773642.1 14732473.2 11585336.8 6828220.3 7593739.7 7018173.9 5000608.7 28278587.6 10419951.9 12782901.8 8621057 12914533.9 4261204.3 0 19778211.4 14379924.7 13073987.6 9083429.1 6153256.2 1252938 19780991.3 23437942.6 3956792.8 0 3813170.5 0 0 0 35034486.5 4129283.5 9586347.1 4450603.9 10125810.3 13355764.2 13876780.5 12314675 14463843.2 11740064.2 9410462 15722809.8 5778663.6 16025908.1 14270619.5 9858854.5 19963530.6 12593359.9 11709280.1 9406675.5 14619725.4 8265149.4 0 6779354.4 19387110.7 7413031.8 10381751.1 12200746.9 23195624.6 8735067.4 9066473.6 9077227.7 7354755.7 5894674.3 8804916.2 8065733.8 3923341 8635934.4 7874615.3 3853274.5 45211125.1 8024513.7 15652428.3 9361736.3 0 0 6734381.3 722919.7 0 0 19778811.4 27821773.3 15591025.7 18924703.2 16011369.6 5407341.2 13614368.6 12922286.3 10243146.4 14382823.4 18604465.7 9738650.9 11986401.9 6017798.5 35198978.8 11885020.2 7355437.2 21464841.7 20113824.2 15513458.3 0 2533090.8 27142259.7 12272770.4 5423742.2 7649647.2 7624258.5 18210629.1 17271755.5 18246369.4 4857951.7 6298076.4 0 6851293.2 6093648.5 8429257.6 8585030.3 8670841.1 6465888.3 15772764.4 7857475.4 0 0 2299312.7 3220889.4 539.4294_26 - - - - - 539.4294 26 4 539.4867_24.3 865653.8 2236850.8 0 0 2826164.2 0 0 729884.7 1774820.7 0 0 0 717453.3 481322.2 320018.7 0 466203.5 898686.2 0 1436310 482606.3 0 1680474.4 250607.1 306258.7 0 0 0 664260.1 218834.6 557160.6 0 887533.2 668378.5 0 1285059 0 322313.4 882383.7 837377.7 1863631 0 0 2168468.4 0 0 729893.3 0 0 0 884919.8 1151713.6 0 3493225 0 870665.6 0 0 152002.9 0 469631 595403.7 1405323.7 760298.4 868904.7 0 902255.7 1227432.5 0 692884 958316.4 435701.2 0 1089834.6 0 0 566644.5 2322315 1072293.6 694358.6 847402.2 1478012.3 0 1167064.2 0 812443.6 479505 170729.2 853516.7 552019.2 0 552319.8 0 1010056.3 0 366144.7 0 0 0 352007.1 644521.8 0 0 1222883.7 859185.1 777164 613774 609880 0 876430.4 621410.6 1009245.5 0 0 660683.8 728707.9 0 491823.2 1437613.4 0 659676.7 1043980.5 525478.8 0 0 1138440.9 0 0 1047276.6 1127112.8 688231.8 0 0 891378 0 0 3573212.5 0 0 0 918802.9 0 0 659873.1 2849700.7 0 795363.6 259208.5 0 0 0 0 0 0 0 0 967794.4 122911.3 0 0 1075571.5 0 0 0 0 1148985.2 0 222925.5 0 0 127770.5 0 0 1021787.4 0 0 0 0 1432114.8 1889380.6 0 0 0 0 0 0 1075114 0 1226678.3 905193.8 1344556.5 218559.2 0 1902728.8 807186.3 0 0 0 2419673.9 1079864.8 0 0 0 0 0 1877600 486550.8 329696.7 0 0 704780.4 830174.8 0 578351.3 1933707.7 0 467543.8 1946838.9 661317 127504.8 0 473228.9 0 0 0 0 1790820.8 0 0 0 1195076.2 0 0 872771.4 0 1309511.7 1478595.3 1473960 510422.2 859145.6 244799.8 412845.8 566110 0 0 802156.7 473693.1 539.4867_24.3 - - - - - 539.4867 24.3 4 539.5227_27.5 3153552.3 0 0 0 5263447.5 0 0 2108456.1 9988995 0 2748100.6 0 3321594.7 1271248.7 279880.8 1769032 3360580.1 345898.6 0 3136961.6 3747132.2 1899246.7 0 222979.2 448842.1 12667328 0 0 2553969.9 0 2434150.7 3695376.5 2160242.4 1638615.2 0 0 228279.8 230727.4 1011410 7096088.9 1082950.3 529908.9 2512616.9 2250013.2 0 0 1856032.6 2397512.3 0 0 0 0 0 0 0 1201214.1 0 0 302342.1 0 2155133.4 5314688.3 0 1356296.7 1788722.2 0 601563.9 2062993.8 0 0 3170802.4 2187185.8 0 681009.4 0 186834.5 1352709.7 1021547.1 3616242 461573.2 5133494.2 672340.1 0 2323736.6 0 2490180.8 9321089.1 1885486 12391146.3 1972575.3 369376.2 0 0 1391476.7 0 2844626.8 0 0 0 0 0 0 0 0 4320854.3 142515.4 4234125.5 1131560 1714748.3 978142.6 1576136.9 2442319.4 2140008.2 3966650.2 988202.9 9765553.2 0 196754.3 220449 0 3901536.9 0 1456120.8 0 0 2106847 0 5177596.2 0 1690194.7 257519.8 0 0 0 0 0 0 0 0 0 0 0 0 1080171.5 0 0 0 0 0 7015229.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1545855.7 0 0 0 0 0 0 0 0 0 0 0 0 0 1369498.3 0 0 0 0 4092605.1 0 2874728.4 0 0 3052474.2 1223540.7 0 1235306.4 0 1309365 11805992.3 0 0 0 0 0 0 0 0 0 0 767398.5 1206413.5 2617947.6 0 666490.9 659010.8 1626691.5 0 586581.8 517358.2 727062.5 1839806.6 2851964.2 3551687.8 2218199.2 1761501.6 3745911.3 0 0 0 3455448.4 12635421.8 0 3182061.5 0 3967777.9 0 2382433.4 0 0 0 755881.3 5344959.4 3868766.3 1216908.8 1768811.8 672628.7 0 0 0 0 917651.4 539.5227_27.5 - - - - - 539.5227 27.5 4 540.1142_29.5 0 0 0 0 0 0 0 0 0 0 0 4231242.5 0 0 1260981.1 0 0 606302.8 526678.5 479441.7 0 803452.4 0 0 0 0 0 0 0 824193.8 1615187.7 0 0 1791929.3 0 0 0 1205807.4 0 0 0 1984185.1 2629586.2 0 1711074 0 0 0 0 0 0 0 0 0 1289158.2 723950.4 1192411.8 0 1426551.3 0 0 0 0 0 0 0 1506221.7 0 1752917.5 0 0 788159.8 1263413.6 0 0 0 0 0 1725296 1042569.6 869257.8 0 0 0 1084103.3 1270200.4 0 0 0 0 6886247.2 0 0 0 1551226.3 1812204.3 0 0 0 0 0 0 0 2578488.8 1252231.6 2398584.8 0 630455.1 0 2750809.5 808074.4 0 1826492.8 0 0 1026448.1 0 2624060.3 1156266.4 0 98902.1 0 567342.6 0 2434565.9 808271.1 0 0 0 0 0 0 0 616893.7 850703.5 3473235.7 0 0 0 0 0 1721810.4 0 0 0 4059393.1 0 0 0 0 0 0 0 194343.1 0 0 0 0 0 0 2683459.2 0 0 0 142455.3 0 1604649.8 0 0 0 1457517.2 0 2857174.6 0 0 0 0 0 2814352.4 1205153.8 0 4944465.3 0 895240 0 0 616034.1 0 1483330.9 0 0 0 1825720.8 1205853.2 1820611.3 1166762.2 0 0 0 0 0 0 3502103.1 0 2282333.4 2047573 0 0 1766115.3 0 0 0 0 796910.9 416070.1 1629462 3064571.8 2449203.4 1341415.9 3310250.7 2427386.9 1338823 0 0 1816274.6 1806098 0 0 1401585.6 3682285.1 2901376.6 0 775120.6 0 0 1598074.6 0 1101394.3 0 417764 0 2321392.3 1376911.6 0 0 0 0 540.1142_29.5 C00627;C11933;C13976;C17731;C18298;C18694;C19948;C20766 Pyridoxine phosphate;Pyridoxine 5-phosphate;Pyridoxine 5-phosphate;Pyridoxol 5-phosphate;dTDP-D-mycaminose;dTDP-alpha-D-mycaminose;Carfecillin sodium;Carbenicillin phenyl sodium;Sodium folinate;5a11a-Dehydrochlortetracycline;Dehydrochlortetracycline;5a11a-Dehydro-7-chlorotetracycline;Brodifacoum;dTDP-3-dimethylamino-36-dideoxy-alpha-D-galactopyranose;dTDP-D-ravidosamine;dTDP-N-hydroxy-beta-L-evernosamine 2M+ACN+H;M+H-2H2O;M+ACN+Na;M+2Na-H;M+ACN+Na;M+NH4;M+H-2H2O;M+H-2H2O Multiple InChIKey=WHOMFKWHIQZTHY-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA 540.1142 29.5 4;4;4;4;4;4;4;4 540.2632_191.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314461.9 0 0 0 401404.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 688226.8 581626.5 663757.9 879335.1 659678.6 0 0 0 0 0 0 0 0 689913.9 686467.8 0 465982.1 0 858395.6 0 628892.4 0 847516.6 599031.8 0 0 0 267755.6 382533.4 750019.2 0 0 0 765768.6 0 0 0 920711.4 0 370800.5 661607 0 647243.3 404873.6 649984.2 557046.8 0 0 426310.5 0 492826.6 695481.8 539796.4 415917.9 0 0 0 0 0 0 0 0 0 542186.3 0 420277.8 605782.9 361226.1 711630.6 521479.5 624936.5 356929.6 0 0 0 0 0 0 0 0 0 0 0 703693.2 0 0 0 0 0 0 0 0 0 0 0 0 275261.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358937.4 0 0 0 0 0 0 0 0 0 0 499398.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 812685.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 519013.2 0 567730.4 0 692653.2 482713.9 0 710006.2 809649.7 787712.2 541360.7 350375.9 0 0 0 0 0 0 717528.2 422668 0 705932 0 520658.7 0 0 0 0 0 0 0 279213.1 0 0 0 0 230921.2 0 0 0 0 540.2632_191.8 C02864;C07222;C17705 O-Demethylpuromycin;Mibefradil;Antibiotic JI-20B;JI-20B M+2ACN+H;M+2Na-H;M+2Na-H Multiple NA;NA;NA 540.2632 191.8 4;4;4 540.3052_41.7 0 0 2010357.4 3483786.1 0 11629113.2 3129944.7 10675142.1 12480107.8 3808882 4103224.7 4427877.9 7525831.4 5340464.3 5818531.1 3894882.1 0 0 5197789 5114961.9 0 3056902.3 0 1905637.7 7580793 2675098.5 0 3449753.5 4257476.2 0 0 10454915.9 6914623.6 0 0 7436998 0 8925130.3 6740096.7 3929431.1 6238191.8 3972960.5 5384546.2 0 0 5031842.2 0 4002361.8 2477393.8 2244616.2 1559361.8 1069152.6 3362621.7 2255790.2 6330670.4 0 4106437.4 5717937 4289946.1 14682504.7 6288053.9 10885931.4 2175537.2 9687551.2 4473485.2 4877729.5 5910122.5 2479886.5 4726538.6 1907748.4 6777916.9 5442466.9 4476850.2 0 2814156.5 4379652.5 3621796.6 8519915 6826196.8 0 11982589.6 0 4227568.2 0 3351808 4627092.9 0 3013980.1 8911784.4 5713263.1 10022777.6 7676816.6 6879771.2 4332395.3 2827107.5 5736399.6 4194000.2 0 2599004.9 3104657.9 0 4696788.7 0 0 4465971.3 0 3590162.1 3370977 4126871.8 0 7128547.5 15140006.8 8263612.8 3418669.7 0 0 4575576.8 6269999.7 0 4066666.2 3016266.4 4310598.1 5508422.4 3812470.3 0 5389369.3 4286678.8 4753133.5 0 0 4594758.7 5286057 5450312.7 17356487.6 0 0 4515703.1 3235497.9 4172278.6 3853891.6 4218938.7 0 4230708.2 4561399.6 0 6100650.4 0 0 0 6067199.3 0 0 7054464.2 0 4604363 4970404.2 4633141.8 4557355.8 3668110.3 6884693.8 3880491.8 0 4427312 4431608.8 3996160.4 0 3666592.7 3507277.6 6158913.9 4417446.8 3255391.7 3267085.2 0 0 0 0 0 0 0 0 13412770.8 0 3659971.9 0 0 5310036 15913428.7 3294845.6 0 4211936 0 8601542.4 7871100.4 3881631.3 0 0 0 0 0 0 0 0 2645704.4 0 12457521.5 4772364.1 1734038.3 3124479 7858531.8 4492695.1 0 6192411.6 4481112.7 7894733.9 0 0 14009938.5 0 4787278.1 0 0 6321445.3 3783543.3 2029097.7 8096030.5 4938759.6 0 3773542.4 2684430.9 0 0 0 3859211.9 2262937.7 0 3059975.9 7134349.8 4019692.4 3616788.3 0 8564987.4 6332166.8 3380619.5 0 0 0 5891273.3 540.3052_41.7 C10169;C15032;C19995 Ruspolinone;1-(4-Methoxyphenyl)-3-(4-morpholinyl)-1-propanone;4-Methoxy-3-morpholino-propiophenone;Microcystin RR 2M+ACN+H;2M+ACN+H;M+ACN+2H Multiple NA;NA;NA 540.3052 41.7 4;4;4 540.3652_42.7 8553786.7 3365593.2 5796006.7 5302742.1 5806233.3 9021913.2 8350993.5 19090835.6 10070576.3 8330711 4616023.4 6900413.1 12201383.2 6780810.5 6916295.1 8290376.3 25916519.5 7983477.5 6973378.4 5938984.5 7502809.3 6210747.5 7652145 10007623.8 17745688.4 5413718 7448237.4 6095509.4 5766486 6553877.8 16069476.3 7061647.8 12078160.6 7529473.3 10325115.9 7820764 19655757.4 11385442.4 9071710.5 8020703.7 11226875.7 8532112.6 7024594.9 7207271.8 10596079.5 7638393.3 10111862.4 6633557.5 4692470.6 4430524.3 8466022.2 5042100.9 5441707.8 5803013.7 10888335.8 6448078.5 5573779.7 5526055.7 6188333.2 4551356 10777182.9 0 4876914.8 10003406.1 12315504 5676908.6 11106667.3 5819165.1 4766602 6157875.2 6348446.1 13243894.1 6849163.2 12416170.3 4912076.7 5441589.6 11566315.7 10133062.7 9916231.8 6699209.3 21739070.8 0 7434402.3 3420218.7 10223897 12591437.2 11534438.9 20715086.2 4809286.6 7390758 14049716 20276046.6 8115366.7 11950057.3 3591191.4 8945662.2 8119752.1 7181165.1 5959582 11750039 3446045.3 3714981.9 6449814.8 8744153.2 9941726.9 7628248.6 6647735.9 16016616.3 8950604.4 10944772.5 3191358.2 5034777.7 6251951.8 4897224.7 7349042.6 10958212.1 9936843.3 6906945.7 9807650 8275208.1 7666674.7 4785307.8 12426219.1 5452191.8 10055392.4 19373862.8 6369010 11179740.7 8506258.2 19014568.2 12481565.4 14746867.5 8970682.9 5314208.4 7198326.4 18382297.8 8227096.7 248476.1 9239354.4 8994485.7 6666086.2 14046655.3 7291191.9 10520743.8 9345561.9 9370959.1 4014969.8 5137475.3 14982293.1 3616357.7 5477470.6 6036346.7 8127646 10473675.2 4404786.4 10068194.6 8237763.7 5557864.3 4816003.1 12811435.9 9510451.2 10166244.4 7427030.2 5521892.2 21372442.8 11510546 5639355.1 2538819.6 5661678.1 7922097.4 6470344.3 5322767.1 12153775.3 6270182 5620530 10385999.9 8901889.6 23581089.9 11066739.6 12316624.3 0 6975780.6 6422892.9 8833060.5 17510402.7 5176910.7 15217303.5 7254798 10816243.3 9613142.8 10012460.8 6938722.3 12030845.8 7803064.9 10159181.8 13054118.7 6254952.8 5546611.1 5404217.6 6706178.2 6296707 6022582.7 6198150.3 0 10197146.4 6749522.9 8372031.4 6968697 6983786.8 5622754.6 10098003.5 10890156.4 6330922.1 13652037.7 7046553.9 10184337.7 11917229.6 6559549.8 11825805.2 12799632.1 9195956.3 9188206.4 5338755.2 5051239.2 0 6170963.5 8419028.2 7252927.5 4274826 9458333.4 6111797.9 8264860.2 7746054.1 4334798.7 20168564.2 10672751.2 7922160.6 12905537.5 7811405.6 7746306.3 29668272.9 9169417.5 12691579.4 6358625.9 6237487.2 7189697.1 12559837 540.3652_42.7 C20627 CDP-23-bis-(O-phytanyl)-sn-glycerol M+ACN+2H Unique NA 540.3652 42.7 4 540.4333_25.9 0 0 0 0 0 9052728 2300693.6 10674997.8 4431251.3 9863415.3 1759506.2 4753838 0 955784.5 4652973.6 2237586.7 0 2055388.3 4974636.8 1268425.7 4311832.1 9367914.6 10107296.7 1366310.8 3091007 0 0 2680371.5 8896405.4 1839716.8 0 2255425.3 3310366.6 2968242.3 1915137.5 2569394.9 2605058.9 2766410.4 2165964 1353284.6 1936664.7 4573753.7 6038461.8 2118849.4 6023983.2 7177792.9 1766154.7 2623485.8 0 0 0 0 0 0 3117743.9 2119107.6 1220881.6 1023342.6 2408556.3 6598964.1 0 4167692.6 3100870.9 1353843.8 173374.7 4065596.9 6305131.2 5754074.3 8146467.6 3037275.1 1093993.3 1938212.3 4518122.3 0 0 0 0 5864352.5 8846816 8310826.5 2012066.3 3889671.1 4636794.5 263618.5 2149805.2 5729018.7 3705801.6 0 4688968.1 195511 0 0 579206.6 0 2068973 6991306.7 10295261 0 0 0 0 0 0 2835179.3 10607450.3 6397184.6 4498101.8 0 9258111.4 4062104.5 910483.5 4419136.3 2614634.5 3444731.8 4512053.3 0 3357117.7 517046.5 0 7109268 1985747.2 2133293.6 3731269.2 0 5903559.6 4535021 1927916.6 1355212.3 1758562.1 2953411.7 1667553.2 5231170.8 1897407.6 3357527 11073479.3 2107067.5 0 0 4874813.8 3382030.1 1819318.6 199173.5 593109.6 0 4991108.8 7649090.4 0 0 0 0 0 0 12709438.9 0 4110887.3 866277.6 3257690.6 2952137.1 4229703.9 2175386.5 4555698.6 3398324.3 1877304.7 4053189.7 0 5996391.1 4278741.1 3079353.1 5754751.7 2026638.6 2767454.6 0 4868967.4 0 0 3608725.4 4302643.5 1184738.1 0 2953061.6 6409749.7 0 1546257.4 0 0 0 2866240.7 1416546.9 0 2094844.3 1749395.7 0 13123824.3 0 0 1616455.4 0 0 885327 0 0 0 5291264.3 8945863.5 5063763.3 6260240.9 1417984.2 2391124.2 2589827.7 3885729.8 4359231.7 3581606 5275110.9 12877327.8 2821140.3 1108794.4 9508108.8 3259637 2320223 5897360.5 4352230.3 1860787.7 0 0 6117077.8 3820325.7 0 2373929.8 1884254.1 6593177.9 4563616.2 5167237.2 0 1179592.9 0 1270003.6 1993115.5 965345.5 2306071.5 2253227.2 0 3534813.6 3159531 0 0 0 0 540.4333_25.9 C07553 Vecuronium M+H-H2O Unique InChIKey=BGSZAXLLHYERSY-XQIGCQGXSA-N 540.4333 25.9 4 540.4476_26.1 0 0 0 0 1645784.6 0 3054385.9 0 0 0 2123515.4 1881955.4 0 1262576 0 812706.4 0 0 0 0 0 0 0 0 299175.4 0 0 0 0 232130 0 2959276.5 0 0 0 2231874.9 0 0 4126957.5 0 0 0 0 0 0 109822.8 2295900.7 0 0 0 0 0 0 1511208.7 795372.9 4369755.2 1334498.3 0 0 0 2217032.3 881114.1 3182776.4 2752932.9 1126677.9 0 0 0 0 1451089.5 0 0 0 0 0 2952526.2 4898803.3 0 578028.7 0 0 732790.8 0 0 0 1895917.5 0 0 0 206147 0 0 363779.5 766284.5 0 0 0 0 0 0 0 2410040.3 0 1167082.9 0 0 0 0 0 0 850911.2 1759932.6 0 0 0 0 0 0 0 0 4707509.9 0 1401387.3 0 1082352.6 0 0 475990.3 0 1054758.9 1378028.5 0 0 2593592.6 2391117.2 4082541.7 0 0 1798080.9 0 0 0 650330.7 0 0 0 0 0 0 0 0 0 0 1228233.6 0 1025629.2 0 929159.5 0 0 0 0 7237463 1735242.9 3501452 0 0 0 0 1257783.2 1010106.9 2151476.8 0 0 0 0 0 1983411.2 0 0 1902456.2 0 623512.5 0 0 961863.6 989492 820691 0 1041994.2 859900.4 1344954.7 0 0 0 986829.3 0 0 1070413.3 0 0 0 0 0 0 0 5800153.5 0 802086.8 0 0 0 0 0 0 1249003.3 0 0 0 0 0 0 0 0 3128515.1 0 0 0 758748 0 0 0 0 1276036.1 0 0 1165424.3 0 933575.5 0 0 0 0 0 3458274.9 0 1084663.3 540.4476_26.1 - - - - - 540.4476 26.1 4 540.4624_25.5 0 101302.9 0 0 1246546.1 1548167.9 4010102.4 0 2910923.7 1191690.4 978110 2197148.9 0 2057260.3 2058197.3 2425379.7 0 1992897.3 569708.6 0 0 0 4395816.7 0 1268639.2 0 0 0 1331969.4 3003661 0 1966192.2 0 2036580.9 1870096.3 0 0 0 1767215.5 1049057.3 715090.6 1677550.7 4108113.5 76430.2 0 3435795 474650.1 2207455.1 0 0 0 0 0 0 979199.7 0 0 0 0 0 0 1106214.1 0 0 0 0 1476879.8 0 879087.5 0 0 3379554.7 0 0 0 0 0 0 3723017.9 1012992.5 0 1666596.1 0 1378692.8 0 1430420.8 0 0 0 316434.8 0 702419.8 0 0 0 3368559.5 3585251.6 0 0 0 0 0 0 947328 3011173.4 0 0 0 1792295.3 0 1392516.1 1155842.8 2290388.7 340417.6 0 1025340.2 0 0 2380141.7 4562910 0 0 2031857.2 0 2715320.1 0 0 795529.2 888841.3 1522249.8 0 0 0 2454948.2 0 2119395.4 0 0 2909744.2 1159119.2 0 0 0 0 4560170.2 0 0 0 0 0 0 0 0 0 0 0 0 1173118.5 1722679.4 0 2226667.6 772467.2 0 1307412.9 0 4437593.4 0 0 4533284.4 0 1026933.6 0 1796225.4 0 0 0 0 0 1834421.9 1783656 4059621.9 0 0 673346.4 0 524632.6 1189944.5 509854.1 0 0 1814304.3 0 0 0 0 1859121.3 0 0 0 0 0 0 0 2813572.7 1945120.4 0 0 0 1497031.4 0 0 0 2414708.8 0 2753951.8 769063.6 2127520.5 0 0 4507820.3 0 0 0 0 3497107.3 0 0 1208545.2 2380413.1 1740411.4 0 0 0 446500.6 0 0 873379.1 0 996880.2 1198625.3 0 481731.7 1376703.9 0 0 0 0 540.4624_25.5 - - - - - 540.4624 25.5 4 540.4984_24.5 2556373.3 684217.4 406167.5 0 4089027.2 2002049.8 0 2095516.9 3202401.7 3507669.7 689429 2288651.3 3100916.2 1107683.3 1367312.6 366539.1 2605286.4 2725009.9 2917852.9 4906554.3 3769673.9 4058178.9 0 4138834.9 1423973.8 412270.3 1202359.1 1313911.2 2540482.1 1254531.9 1765470.2 2007317.1 0 2391054.3 1452838.4 1686250.1 3927562.9 2258065.9 1339060.7 2179125.3 1882746.4 3262590.2 1772245.6 2106439.4 7214021.3 2521363.4 1227263.3 1634940.6 0 0 949052.6 1143709.5 821602.6 0 1550929 3534516.6 2370884.6 2333099.2 2677850.2 2233525 2141863.8 1559060.8 0 2181905.5 2390574.4 0 2294832.5 4210873.6 2131389.1 1018236.3 2896067.9 1599753.8 5035995.9 1673982.7 612528.2 0 1932797.9 4180819.4 3272568.2 2249606.6 3121735.9 2320792.9 1048348.4 3213402.3 3679428.4 1735085.7 1683651.7 1722590.7 1744023.7 1581661 261897.4 2753446 103726.7 1257381.3 1689342.2 6948686.5 0 0 0 747326.5 619480.2 825362.4 0 1913491.6 216924.9 0 4211576 3246862.9 2079638.5 1261432.2 2248440.2 3910752.3 1854951.6 2936102.6 0 2037556.3 2061677.2 4307630 2025952.7 2880542.2 1084634.6 2157778 1385517.2 0 2350044.7 2481884.3 2793565.6 540050.2 987022.2 1834647.3 3599751.2 0 4292841.2 2564802.5 2320664.5 0 5639635.5 0 1747271.9 1842339.7 2869882.2 3752933 1429433.3 3876464.3 3259954 4298786.8 692434.9 666949.6 1103436.9 997352.5 0 0 0 920187.1 1632446.8 1052454.6 1164213 1234706.8 1176914.8 2500102.1 2746093.5 1133936 0 456831.2 0 5630887.6 2200315.2 2575750.7 2134353.2 2441495.5 1645421.1 3021449.7 3312685.1 2197004.5 0 1315699.6 0 1757695.9 3532181.5 5350545 1445691.9 3712648.2 1380708.7 1540133.5 1597587.1 662885.8 2385312.1 3097871.9 4388788.2 1000578.9 1258024.3 2702842.4 0 1634761.8 0 2551234.2 1743559.2 991613.7 1014537.8 828441 394807 441543.5 3608651.4 2499252.5 2155481.2 2795140.4 0 1406571.7 1622775.4 0 6175407.5 6420302.7 2467702.2 0 2479991.6 1845927.9 2424336.5 4380785.2 1405822.8 1539702 3697724.6 1902012.6 0 0 2362413.8 2024317 3318740.6 2146448.2 776728.2 3119565.4 5029159.6 3209464.1 1671433.8 887964.2 0 1999143.9 2127845.3 2554744 1939229.7 1079704.9 1712799.2 2492051.4 1354143.7 1444470.7 528693.8 1370718.7 1346612.2 540.4984_24.5 - - - - - 540.4984 24.5 4 540.5711_57.8 0 3095638.3 1454138.8 2110962.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2994530.1 2285134.1 790141.6 0 0 472775 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1777679.5 2149239.8 3959369.4 3027373.3 1927559.8 1749417.3 0 0 0 0 0 0 0 0 0 0 352577.1 0 0 0 0 0 0 0 0 0 4003490.6 1250831.9 0 0 0 0 0 1750906.7 0 0 0 0 0 0 0 0 2149324.2 0 1327996.4 0 0 0 1236274 1239893.3 1763659.3 1968868.4 4526902.7 1820416.6 1597683.3 0 0 0 0 609647.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1283091.6 0 659195.1 3526701.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1310317.2 1474242 3986223 3356205.9 1153986.9 1744644.4 0 0 0 0 0 0 371948.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1202010 3651829.3 0 0 0 0 0 0 326644.7 0 0 0 0 0 697223.9 0 0 858701 0 0 0 0 0 2284908.6 2970360.9 2220889.1 2431184.2 4170939.8 1632662.9 0 0 0 0 0 0 0 0 0 0 2956822.8 0 0 0 0 0 705533.5 0 0 0 896883.9 2679284.4 0 0 0 0 0 0 0 1146561.3 0 2811849.4 0 0 0 724825.6 0 323747 0 0 0 0 1810533.8 1347616 0 540.5711_57.8 - - - - - 540.5711 57.8 4 540.766_57.8 2373522 2098130.7 3753977.8 3675811.4 2388853.1 2075443.7 1383608.4 1935761 2501235.5 2738843.5 981629.3 2023540.9 1602752.7 2554984.2 1900317 1320476 1676055.4 2078993.4 3943064.8 1901003.2 2443107.3 2027159.7 944053.8 1543992.2 1408094.4 4394030.5 4340182.6 3488135.9 2273552.1 1688750.4 1842595.7 2121296.4 2212062 2062684.1 2296809.8 1041697.8 1947219 1477800.3 1656502.2 1637512.4 486856.4 2040087.1 1588784.4 954025.9 5608186.6 1571657.7 612246.7 546526.6 4282346.1 3654786.6 1136183.9 2278538.5 4162700.8 3953073.7 1178806.1 677797.1 2151906.8 1535955.5 1430954.2 2151706.1 3779202 2485293.6 2019233.1 1264475.6 2164409 1205455.3 1652371.3 1340100.2 2177893.5 3074511.7 2384276.3 1525903.8 1844641.2 625838.1 4477675.2 4157182.6 2369402.9 2027065.2 2462785.1 2085046.1 2241482.7 519472.7 2896730.2 1721367.6 5278191.4 1209786 804678.5 1859730.7 1338556.7 2533893.9 1016745.3 1637347.6 2555653.1 857082.8 775663.3 1446816.3 2101589.2 3151518.2 3596372 1827741.1 1073127.7 4247226.9 4215138.7 1948144.2 2544217.4 1178519 1927887.1 2053468.7 877541.9 3037545.4 2593426.3 907213.3 3001373.6 2326451.8 2861948.5 2519315.4 2406701.3 1441928.9 1275275.8 521781.3 2218714 2738141.8 1999601.6 3752507.3 1113599 856031.6 3233743.7 1767741.6 1960857.4 1607179.2 2486130.3 1891375.3 1868630.6 2290636.7 1302931.6 695500.9 919638.6 0 1796664.7 3618500.3 1179474.7 2811751.9 1596851.1 593226.4 2333702.8 1845045 4547846.9 4604084.8 2014972 0 4708633.3 2766190.2 2017068.5 5623417.2 780906.5 983243 1251813.4 2778365.8 2132817.1 1072949.7 1832913.9 1533963.7 951216 461776.6 1403724.8 2709980.7 1259628.2 1156250.8 2189951.9 971432.8 674781.5 1326676.7 1765436.9 3870981.3 3169457 2013339.9 1750196.2 1868976.9 3127364.4 2016289.9 0 2574159.5 1315969.2 1803824.8 2585407.2 2429327.3 2136798 2799965.1 1843184.9 3130029.4 2327560.8 2029662.4 2802991.4 2253566.2 2035189.6 2237724.8 4130813 4240760.9 940858.9 1255933.6 4121960.8 3472219.9 3092730.3 1758130.7 873643.3 1747595.2 1748672.2 2006011.5 2386629.4 1699424 1539225.3 250249.2 3355393.3 2139318.9 1788264.4 1773575.3 2222603.6 2757750.8 1696611.4 1190982.1 2629889.2 1139061.7 4169183.2 3844744.4 2443732.2 2460295 948753.4 1423150.3 520194.8 2059963.2 2553736.2 4051276.8 2490683.6 1378171.8 0 1151124.8 1841695.7 2404335.7 1735055.5 1634684.7 762848.8 1364376.4 1915214.6 3976992.4 3868438.4 502559.6 0 540.766_57.8 C13620 Tetrabromobisphenol A;3355-Tetrabromobisphenol A M+H Unique NA 540.766 57.8 3 540.9959_61.2 0 2624645.9 4177806.8 4027090 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3874447 4748120.3 445029.1 0 0 0 0 5109651.5 0 0 0 469096.5 0 407492.4 0 0 0 0 0 0 0 0 0 3603767.7 3475502.5 2948746.4 2634831.5 3644423.5 3508404.6 0 0 0 0 4640946 0 0 5612462.8 0 0 0 0 0 0 4012396.8 0 0 0 0 6446140.3 6502507.5 6296132.5 0 0 2315287.5 0 0 0 0 0 0 1088744 0 0 0 273532.4 0 0 1523573 1582860.6 0 0 0 2942630 3034372.2 2128846.3 2743133.3 3628266.5 3752521.1 0 0 1366077.7 0 0 0 2187336.6 0 0 0 0 0 0 0 0 0 0 0 0 0 3913755.6 2407913.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6348579.8 4223620.8 3251594.1 3058753.8 4435914.5 2697057.4 0 0 0 0 0 0 1642146.4 0 0 2343659.6 0 0 0 0 1587254.5 0 0 0 2424392.4 0 972927.8 8103964.6 3630760.5 0 1864855.3 1596604 2118880.1 0 0 773733.2 748930 0 0 0 0 0 0 0 0 0 1900064.1 0 0 0 4951487 5321410 2848890.9 1753610 4115723.4 3645968.7 0 0 0 787524.1 0 0 0 0 0 0 0 0 0 0 1034400.9 0 0 0 0 0 5127196.6 5782258.8 0 0 0 0 0 0 0 1508768.4 0 0 0 0 0 0 0 0 1994791 5334593.7 0 3127892 3383118.2 1987498.4 0 540.9959_61.2 C08070 Miconazole nitrate M+ACN+Na Unique InChIKey=BYBLEWFAAKGYCD-UHFFFAOYSA-N 540.9959 61.2 4 541.1089_29.5 0 0 0 0 0 0 0 0 0 0 876231.7 1155614.8 0 0 2844734.1 0 0 0 1463653.7 1105034.8 2463371.4 1813607.5 1018150.7 0 0 0 0 0 1933481.3 0 3257838.9 0 561049.2 2337574.8 0 0 0 1768839.6 2030547 1201144.5 2266995.4 3177099.5 3213255.6 0 2146600.8 4396938.2 0 4406111.6 0 0 0 0 0 0 3139410.2 3108978.5 2132033.6 1703159.9 2317133.2 3169594.5 0 1844418.6 1355050.6 996054.2 1433092.8 0 2756648.9 549483.8 3665750.3 1058288.9 0 1873249.1 1601930.8 577694.9 0 0 2518533.9 2531818.1 4353817.7 3796459.7 1381292.6 756418.3 0 0 2377905.3 1725425.9 2227273.2 1405845.4 0 0 0 1674274.5 0 0 0 3451879.3 1840055.8 0 0 0 0 0 0 2771713.3 2820301.5 2377334.1 1811026.3 1762852.4 2488576.9 4399852.1 2431877.3 0 3899758.3 0 0 2350235.9 2077487.1 0 2103284.8 1710761.2 1730811.7 0 1858281.8 0 4604738.7 1969835.3 0 0 0 1674554 1097326.9 0 1379262.4 2232839.2 1657466.6 300968.7 1263051.3 0 794249.9 0 1324477.8 3238414.6 651816.8 0 1728551.3 3881473.9 0 0 0 0 0 0 0 1364362.9 0 0 408048.1 0 0 2928237 3946518.6 365298.9 0 956955 1420271.9 0 2025080.3 1939199.7 0 0 1967399.7 0 3364677.4 0 0 1487994.4 0 2430395.5 3473365.2 2316943.1 3907279.1 1658807.6 3387308.8 2366948.2 1656970.8 0 1444856.3 2322788.8 3663077.9 2049746.6 578399.5 0 2406891.4 2874242.3 4025866.1 2522326.4 0 0 0 0 0 0 4093465.6 1547289.8 2503985.6 2902964 3180218.9 1505671.1 2899689.9 0 611070.5 1253704.5 1476184 1794650.3 1385588.4 2090891.2 4215834.9 4328874.7 1986073.3 2579007 3510512 2389137.8 0 0 3184738.9 2828868.8 1854883.3 0 1906401.2 4597645.8 3679559 0 1775855.5 1275241.8 0 2761131.6 904887.5 2363319.8 0 1500081.1 820559.6 3944091.3 2022089.3 0 0 0 0 541.1089_29.5 C01477;C02495;C06563;C08730;C10023;C10037;C10044;C10113;C10237;C10294;C10343;C10369;C10376;C10379;C10397;C13048;C14313;C14314;C15222;C16796;C18951;C20183 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;Proanthocyanidin A2;Epicatechin-(2beta-74beta-8)-epicatechin;Aloe-emodin;Emodin;Lucidin;Morindone;125-Trihydroxy-6-methyl-910-anthracenedione;Norobtusifolin;2-Hydroxychrysophanol;Purpurin 1-methyl ether;p-Nitrophenyl-O-ethyl ethylphosphonate;Ethyl 4-nitrophenyl ethylphosphonate;347-Trihydroxyisoflavone;467-Trihydroxyisoflavone;6-Hydroxydaidzein;364-Trihydroxyflavone;36-Dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one;Islandicin;Funiculosin;Cloethocarb;N7-Methylguanosine 5-diphosphate;N7-Methyl-GDP 2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;M+H-2H2O;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+Na;2M+H;2M+H;2M+H;2M+H;2M+Na;M+2ACN+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=DWMJRBXZWVVPDB-MAMLVCIKNA-N;InChIKey=YDQWDHRMZQUTBA-UHFFFAOYSA-N;InChIKey=RHMXXJGYXNZAPX-UHFFFAOYSA-N;NA;NA;InChIKey=CQNVSNFEXPKHGW-UHFFFAOYSA-N;NA;NA;InChIKey=DDKGKOOLFLYZDL-UHFFFAOYSA-N;InChIKey=GYLUFQJZYAJQDI-UHFFFAOYSA-N;NA;NA;NA;InChIKey=SBASPRRECYVBRF-YPLCUDRINA-O 541.1089 29.5 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 541.3687_42.7 0 301435.1 0 0 1984954.7 1483693.7 1109088.3 1301114 9936904.2 1637324.1 686155.1 0 911955.2 1806129.4 1573753.3 4584406.1 3085923.7 939305.8 2893077.3 0 1649688 0 2831314.2 2504241.7 3440176.7 0 756817.3 1575062.5 4148252.8 0 2369721.9 1398600.8 3761434.3 2217871.4 1981475.2 2358041.7 3042620 2035385.8 1523582.8 703012.7 2228580.8 3856745.2 4433278.2 1437914.9 2763995.8 808991.4 7373250 2540668.4 1499286.6 3171378.2 1768864.2 161705.7 78996 0 0 0 935365.4 0 1284793 100244.8 1883858.4 0 3611693.7 2220916.8 3777948 0 2451392.1 3415589.4 0 2148387.8 0 3221127.1 737702.4 3324477.8 0 0 2258661 628333.2 3260585.7 4398347.2 4025889.8 1462862.9 817179.8 4072714.4 1447413.5 2723721.8 754838 2117042.9 0 1667213.4 3121290.7 7986404.2 2027541.5 3472434.9 243938.2 6457367.7 0 0 0 0 0 277676.1 0 0 0 1540792.6 2777504 2019061.2 1837832.7 1781138.3 1029692.7 0 0 0 2036499.3 2244914.2 8364370.2 2068687.8 1829619.9 2506489.8 1241925.8 2612233.2 3427518.3 0 530157.6 1776470.8 0 2936973.4 1279318.9 3465689.7 1948357.1 5977950.2 2933750.7 0 1469641.8 7164779.5 2034228 0 2317604.5 2849641.5 1967541.1 2938200.7 1049032.6 3236507.6 1612532.1 2236229.3 0 0 0 0 0 7382377.1 0 1615985.9 2296976.7 2854860.6 2350846.6 991279.2 990832.1 4375076.8 4445595.2 519874.3 1182091.8 1810140.7 3293046.3 2574631.7 5583892.8 0 5956029.6 2344996.6 1482143.2 1839429.3 1986218.2 2647743.3 0 1497865 1624109.7 2270691.3 2478774.5 8055239.4 695842 2600674 0 2036960.6 1370357.7 1827963.5 2086419.9 2030607.3 2349822 2744056.7 6291417.1 513491.3 1387132 2323735.4 1978097.3 2421766.9 0 0 0 0 518703.6 766190.7 0 0 1829378 1633883.3 0 1817737.5 0 3432555.7 8609644.1 5644443.7 1707377.4 0 0 2611456.2 2101882.7 552866.7 1918100.3 1754236.1 1455192.9 4422395.3 1860181.3 0 0 1307907.4 1526639.5 0 1214934.2 1591747.9 1275591.5 951571 1570459.3 1505018.8 0 3003110.1 4763685.4 2268132.2 1465859.3 1318347.6 4707316 1459544.1 3766078.2 0 6952287 4282747.9 1840944.4 541.3687_42.7 C04103;C16506 13-beta-D-Glucosyloxydocosanoate;(10S)-Juvenile hormone III acid diol M+Na;2M+H Multiple NA;NA 541.3687 42.7 4;4 541.3866_27 0 0 0 0 0 5562475.4 9216915.1 0 0 0 0 0 0 0 1699760.1 0 0 0 0 0 0 2595885.6 2202688.6 0 0 0 0 0 2816913.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5159925.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1673912 0 0 1721459.9 7747696.8 486715.9 6458992.3 0 0 0 1583236.5 0 0 0 0 4097609.1 0 0 0 0 0 1945022.5 5367347.1 5372695.7 4283947.8 0 0 0 0 0 0 0 2404885.1 0 3682266.3 0 0 0 0 0 0 7430960.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3564261.3 0 0 0 0 2069429.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2220209.4 0 0 0 5443456.2 0 0 662430.3 0 0 0 0 0 0 0 0 0 0 4388714.4 0 0 4121426.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3787651.3 0 0 0 0 0 0 0 0 0 7004114.5 0 2465265 0 0 0 0 0 0 0 0 0 0 2662884.6 0 1010604.1 0 0 7710108.6 1713254.2 0 0 2394646 8636272.4 0 0 3911610 0 0 0 2318223.3 0 0 0 3128076.3 0 0 0 0 0 0 0 0 0 0 0 6595636.6 0 0 0 0 0 7536161.7 0 0 0 0 541.3866_27 - - - - - 541.3866 27 4 541.4463_25.6 0 0 0 0 587780.5 5600682.3 0 0 2813541.3 4349416.8 1144546.5 3505102.6 8607.3 861801.7 1880692.2 0 51807.2 3644503.1 2171246.8 78380.2 3321697.2 3247354.2 740176.8 84723.1 1523933.5 0 0 1317370 4027850.6 671990.9 235005.4 0 778369 1706996.7 2695675.9 411850.6 362579.6 0 3498012.6 192179 558541.9 3731287.3 4177424.2 0 2633786 4359915.1 0 2429481.6 0 0 0 0 0 0 660203.6 1195050.1 643404.4 508981.6 1436538 5042087.1 0 1232266.2 745940.9 2269850.2 0 3167280.8 1236513.8 2286819 4105751.3 1081721.9 2947313.7 0 1452931.5 265323 0 0 690026 1859898.2 4766928.5 2620044.5 1521741.1 1058829.1 1475035.2 707241.4 461969.8 977372.5 0 438617.1 3309888.2 394665.4 0 1224252.2 0 0 0 0 6900904.4 0 0 0 0 0 0 245104.4 6695682.7 3791807.9 1104850.5 544487.5 4249651.4 2045385.1 0 2743816.3 1236341.8 169085.8 1622206.2 0 0 632881.3 195795.1 4157006.8 305619.8 1964756 2267538 0 3568363.2 1652461.3 0 250652.2 1501129.5 378271.3 0 1783847.6 0 2902410.9 0 0 123711.7 0 2327396.8 2741768 2131193.2 1088929.5 322134.3 0 2875610.8 1378698.5 0 0 0 0 0 0 4885415.1 0 0 0 239057.9 2144630.4 2300464.6 1160596.7 2704233.2 0 2178267.9 2462516.8 0 1507240 0 512765.9 4948363 0 1635791.1 212681 2820898.3 0 0 0 3712061.9 0 0 1997033.9 5703488.1 809335 0 0 0 0 0 519128.9 0 0 0 234744.3 4720314.1 0 818624.3 424243.1 0 0 0 0 0 0 2155740.1 7275176.3 3939113.7 1351386.8 2414689.5 1214684.2 797401.9 3413355.2 1398474.1 2870871.7 3020930.1 533658.8 1216985.2 389028.5 3062194.3 878193.3 1170641 4463576.6 0 1941855.7 0 0 4680137.2 664058.1 0 941113.1 0 3182665.7 2660741.4 4002709.4 145016.5 0 0 0 711256.7 371337.7 1134771.9 1319296.2 232520.7 581564.7 0 0 0 0 0 541.4463_25.6 C19614 16-Oxo-palmitate 2M+H Unique NA 541.4463 25.6 2 541.4621_25.6 0 0 0 0 0 2969223.7 2702186.1 1468816.7 2862007.9 2040967.4 786221.4 965461.7 0 0 1687096.5 1284120.5 212715.8 1449790.1 1670649.7 1543837 1170378.1 403925.4 2173849 0 494381.1 0 0 2252784.7 137321.1 0 35183.6 1217056.9 2006706.8 1949235.8 0 1431867 328514.6 944952.2 1147277.6 0 2189363.2 1675437.5 3509160.3 100123 1689415.7 2922782.5 5350782.1 954404.9 0 0 0 0 0 0 0 0 288009.5 370748.1 0 322006.1 0 2609057 884608 294794.1 0 1069393.6 2941438 1054402.2 597338.4 0 885709.6 3943878 661491.6 0 0 0 208384.9 1839036.9 2036542.6 623528.2 520366.6 0 1730018.4 1719915.6 2220672.4 2310260.3 2478602.1 484335.3 1514945.8 584479.3 1219457 1057474.6 1356383.6 0 1856225.3 4600852.2 3862884 0 0 0 0 0 0 2532629.8 0 0 125019.1 702275.8 1129812.3 2236031.8 0 495943.9 736787.1 239005.3 2654796.4 378186.4 3039457.5 0 265712.2 3202789.7 209556.3 0 2718686.5 0 2065365.4 3288036.3 0 1791859 383714.7 2421896.9 1036908.7 3111753.7 765579.3 680489.3 0 2453232.2 191075.4 0 2569579.2 3211657.7 654248.9 1140046.8 0 141137.2 1756404.8 0 0 0 0 0 0 0 0 0 0 877982.9 1534205 782504.8 0 926655.4 2264815.1 2294229.3 0 1333776.9 0 1820657.4 2165276 387852.8 2908722.7 0 539691.2 4883018.1 1220403.9 0 0 0 0 0 622920.4 685948.4 3704254.2 2707484.5 0 363284.9 284573.5 914845.6 1289611.2 879633.4 163020.9 457400.1 1180322 0 3264096.9 2455264 1794700.2 702811.9 0 0 0 0 0 0 1470397.8 3629327.5 750583 806145.1 0 1543105.4 1869471.1 0 290065 1019976.5 1542729.5 1349748.8 1143596.7 945029 3024750.6 951760.4 897327.4 0 5495015.7 1277982 0 0 3499902 1420993 0 562292.9 1072738.8 684642.5 2236554.5 366346.8 825864.4 3017262.9 0 1077527.2 954346.6 0 1713007.5 1244589.1 425653.6 2089024.6 1975052.8 0 0 0 171120.8 541.4621_25.6 - - - - - 541.4621 25.6 4 541.5017_24.4 790622.3 568949.5 0 0 1732652.5 0 0 1802046.2 1004860 2240231.3 787595.1 915390.7 963949.4 0 0 0 817659 0 0 716334.4 1785750.1 1354374.8 0 677977.6 734856.2 760219.2 0 0 1090008.2 1020223.5 586345 1050716.5 532916.3 507193.9 825644.8 379020 1625351.6 1556451 306619.4 835451.7 810387.3 999687 0 720304.3 1792191.7 1655452 832360.8 514956.6 0 86091.6 309372.6 285968.3 0 0 1456840.1 1943763.5 1110114 332612.1 1120271.7 645549 971898.9 0 928333.2 514227.3 838851.8 971656.4 304158.7 1054933.8 1274187.6 2030116.7 1138605.1 1193757.6 1871325.6 580362.2 0 0 840443 1041105.7 1558901.4 683143.6 1127455.9 750355.5 672506.6 0 0 0 663255.8 487186.9 831381.7 989458.8 0 1083062.3 0 502333.4 0 0 0 0 398935.8 213907.6 164133.4 0 0 0 0 0 1531171.7 582981.7 1427873.4 823486 1237593.1 1730199.1 414330.5 1074522.9 0 901628.6 0 1283501.8 637818.1 0 423376.5 520322.4 0 1669540.9 1908032.1 1380561.9 0 1423830.8 0 1007868.2 1205499.8 0 1421102.5 933833.3 1328929.2 0 792161.2 0 0 645613.4 1062042.3 863701.8 908325.6 674108.6 1941691.6 600403.9 74526.2 191553.9 354180.6 386525.4 0 533984.6 0 527891 1673149 767316 1012182.6 0 0 1006731.4 0 0 0 0 801241.1 1073447.9 986044.6 712320.3 0 1503883.8 698919.7 802873.4 955385.4 0 0 799739.1 0 932537.5 971477.1 1293553.3 0 1213797.5 936258.7 491392.1 569960.6 0 0 1419563.7 592005.7 507811.2 0 663246 0 693364.8 0 549518.3 2984456.1 242214.3 0 0 0 0 1523559.4 0 855428.7 1320175.9 0 0 553252.7 0 2432969.5 1612622.8 1248618.8 0 1039249.8 686053.2 0 1146151.6 1671754.9 0 0 458915.2 0 0 0 1282841.3 1165021.2 1226896.8 843260.7 531293.3 996083.5 517850.2 691744.7 0 0 1054309.9 805174.6 1326015.8 940994.5 1249014.9 668835 0 0 0 0 0 446170.9 541.5017_24.4 - - - - - 541.5017 24.4 4 541.6584_55.3 2285946.3 0 11528656.9 0 1613096.6 2389437.4 0 0 0 2014056.9 3454345.3 2011776.5 2157926.1 1654929.1 2017897.4 1541967.7 1997356 2194971 1697137.5 2423353 1901476.3 508727 1020798 1854234.1 1258207.9 0 0 0 2241364.6 905185.6 2356985 423105.6 2070843.9 1733052 2053751.3 1441026.4 2728844.5 1510229 433795.1 0 3557351.4 1228807.9 1649895.4 0 603156 5768105 1759940.1 926359.2 0 0 0 0 0 3381347.1 1075019.6 3366355.3 1440044.7 1580839.2 0 0 0 1464509.9 0 0 4040160 1445937.1 1598419.4 1354593.1 976745.5 853005.5 0 2105572.1 1060237.4 1221019.4 7474431.7 0 958880.1 0 0 0 1256012 1042908.6 0 1415529.2 2999013.5 838606.4 2156396.8 0 13222703.5 0 1513595.6 2781759.7 0 1404724.8 0 1796540.9 2232506 2057469.4 0 0 0 0 0 0 1437374 0 0 3734545.8 0 1399159.7 7652512.8 0 0 2350912.8 1036719.6 960909.1 2496544.9 0 0 0 0 0 0 0 1922376.1 0 0 0 0 903077.4 248785.5 0 2409372.1 0 1500701.1 0 2053918.3 0 1039341.4 1904939.8 0 1458214.8 954883.6 1463147.1 0 340087.5 0 0 0 0 0 0 0 648416.9 1937877.1 1054260.4 1294900.3 1433673.1 0 971188.8 0 1817518.6 689074.7 1064450.1 0 2299960.1 2512.4 0 3188572.8 3298778.2 0 2265237.7 4914956.1 5058612 2045645.6 502901.4 0 0 0 707663.7 0 1239464.3 1157004.9 189730.1 0 0 0 2569972.9 0 1454318.5 862377.9 6571560.8 4077191.3 0 374819.1 0 4350896.4 0 0 4952697.9 0 1300959.8 3494163.3 0 895662.9 0 0 1526131.3 0 1165662.8 906680.1 579715.2 2524533.9 9550798.9 0 0 0 648814 0 0 0 36264.4 0 0 1150282.9 0 467191.4 0 990779.2 0 0 0 4078745.5 1336147.9 0 1012337.3 576792.7 890364.9 0 2099305.2 0 2648985.1 2116046.2 0 0 0 0 541.6584_55.3 - - - - - 541.6584 55.3 4 541.7785_73.7 0 2300411.9 7372316.3 8628594.3 2588653.2 1624395.7 0 7360838 12712009.8 0 0 0 0 4333127 0 0 0 0 0 0 0 0 0 0 0 17029067.7 17665885.6 2665777.9 3942636.1 0 0 2713814.8 18274305.6 0 0 0 0 0 0 0 0 9557001 0 0 0 0 3794602.3 0 6740866.3 5889621.3 4557518.1 3007156.2 19505847.5 22306904.4 84698.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13679165.4 19713183.3 1795834.6 0 0 0 0 0 0 0 0 0 0 0 0 1378349.3 0 0 0 0 0 0 0 11732167.6 12569185.7 3527590.7 3130045.6 13366587.2 17015701.7 4049052.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12723127 5905402.7 0 0 0 0 0 2866163 0 0 5616914.6 0 1336130.2 0 0 0 0 0 0 0 0 0 0 24502112.4 25424832 7243929.5 3626867.4 20791658.4 3445379.3 3317161.2 2216748.4 0 0 0 0 0 0 0 0 2004789.8 0 2834532.8 0 0 1710833.2 0 0 0 0 0 27788320.2 2269957.4 2307738.3 0 4890417.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9929322.2 9521237.8 3183283.7 1399957.6 14494920.6 14345252.5 3956274.3 0 0 0 0 0 0 0 0 0 0 0 2002349.1 0 0 2299429.9 0 8848561 0 0 19802013.2 21330433 354075 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4283209.6 4014485.6 417840.5 0 541.7785_73.7 - - - - - 541.7785 73.7 4 541.9436_66.8 22850064.2 33024938.4 28708202.5 23196846 26434779.9 32080993.3 32612988.5 39505328.3 25062316.9 25242868.2 22878956.6 22404799.1 30955057.1 30210922.2 30059293.7 28247304.4 33539190.8 30568869.4 20924290.1 39625945.1 28599519.3 34535798.3 29905452.5 28638520.4 29689529.9 34079562.3 31853631.1 20554442 40456534 24778006.3 35831297.7 41492846.3 26056187.8 17499735.1 28833166.4 27299266.2 35235231.9 31000560.8 36384052.1 31890040.1 19791569.5 23416358.7 32120612.4 34643399.8 22244896.6 31348084.6 37210932.2 33704489.9 30764990.3 30307730.6 45034432.9 34194087.8 34575478.7 29208867.5 29672924.9 27942061.3 26938751.3 30552044.6 25238749.5 40424472.4 36888819.9 28460606 32520283.1 28478843.9 35601861.3 27180266.1 43080871.7 23746378.3 23941684.9 31474545.4 24543638.4 29902524.9 29986947 28846563.2 32084060 27034059.5 24395471.2 31679788.5 40901874.1 28819608 41458856.6 30370499.6 29323372.6 23756960.3 25185287.1 41120046.3 24335125.9 19439785.4 40390644.8 20898005.3 29121474.7 40678345.2 29532461.7 22359088.9 28210957 36105104.4 30613430.3 23328629.8 31309057.5 42104059 37002630.6 25931549.5 30293765.2 25227324.4 29672875.1 26351491.9 26425007.9 32898556 35978214.7 33891104.5 31994865.4 28656955.5 37533271.1 34679538 27987109.2 21715341.5 25849757.7 24056111.1 26773500.3 27840809.1 34832191.7 35579494.5 30028150.5 25314091.1 25174195.8 32442628.9 40558062.7 32509913.9 22916393.2 29813080.2 22697167.1 23578441.3 36057556 31224473.1 25567292 23867889.7 23834475.1 13851315.1 32709181.4 31279494.3 38090744.4 22429878.7 35588490.6 31353598.1 39747705.2 41155522.4 28732620.1 36311150.8 42107742.9 30004375.1 28567310.4 18027620.3 38940285.5 20322597.4 23483320 24055931.3 28913300.3 30400697.4 33628062.9 33888839.6 26749963.9 33225101.7 26727064.9 27645801.8 28419834.8 23900625.6 29768086.6 31353046.9 30697423.6 32115281.3 26293230.6 27726123.2 23839690.7 34959811.1 23850398.3 28403856.4 32464065.4 38344218.6 26429017.4 30898602.7 35945162.4 20995302.1 30599154.7 28106484.8 40785580.4 39599579.5 21376976.7 27564690.3 21841608.1 29228518.8 30352531.3 34724985.1 41009498.5 46534616.2 26332819.7 25169583.2 29284367.6 31349720.3 39470700.2 39064140.8 30664458.1 32429628.8 29762511.5 31069457.7 27843192.6 30253091.8 37550955.5 30555492.6 23760920.4 26717366.7 36198025.9 36110840.4 26860703.5 45536248.5 36053075.8 32250417.7 26648352.9 26290736 24877181.7 28284777.8 32704287.7 39629417.5 33779096.5 22392966.4 33833972.9 31992371.1 28044148.3 34410713.2 25795964.8 30567231.2 28714273.9 31516021.3 25251535.1 24595174.3 14420458.3 29270443.6 24985778.1 26963980.6 23260498.7 28609859.1 28873911.7 41599659.1 26921919.7 27964033.7 27184511.5 43056233.7 20900670.8 541.9436_66.8 - - - - - 541.9436 66.8 4 542.322_41.7 225359830.7 98282805.4 196873835.3 195571863 173875470.1 423021647 338737935.3 343268701.6 393601442.8 357165575.7 353320665.9 319824136.5 271423766.8 325922795.6 248531276.9 218932526 156532334.5 202594522.6 638861362.9 260003876.6 227760436.3 468377367.5 296374528.7 287926608.5 301105260.7 208478515.8 204871785.9 516698447.4 516128956.3 238342999.3 180973468.2 307674275.9 345454040 202256732.1 342023094 324947537.7 292748783.3 325418667.3 353295000.9 326449546.9 371039296 266527071.4 221392815.5 218137247.4 369932435.8 453977188.7 240813516.8 273091124.1 190043536.6 202415128.1 127702014.4 116832957.7 201039649 199848700.4 508756240.6 313061876.7 374818344.3 457255778 210115076 334325461.9 408319663.9 426718335.3 301859938.8 521097815.7 474115698.5 223516466.4 299774547.1 176978209.9 243253106.3 232242521.2 389611535.5 286478456.4 307030969 278199965.7 198659368.5 209687992.6 262107374.5 363136351.1 277695269.6 268962875.2 533772334.4 296332323 330994696.6 187266295.1 407809543.6 282032805.3 392034353.8 264400075.3 285890085.5 155793612.3 330886267.5 485393420.1 288754102 214417369.7 192263267.8 276073117.4 213705536.7 178743511.9 176241975.2 121807364.4 147215961.8 207214158.1 199667834.7 289360063 326062296.7 355384207 246951550.3 255040005.6 250461932.3 295052590.7 305454526 686340988.2 345854745 376421342 281058757.5 280608298.9 328188657.8 269324551.7 256861948.8 266378159.6 226364633.4 324147097.5 317487842.8 208316485.3 283295563.8 225751930.1 437551938.8 297351414 271756543.6 270855159.6 286643170.1 299801512.9 323975416 733390522.2 288348202 202844025 237528395.6 539313050.7 270492116.9 265849966 261302032.3 292606740.8 246603070.7 282499960 249091442.5 251094505.9 221153843.5 219228842.7 162396739.4 116762868.6 195603899.8 145976352.9 270258839.8 210823156.9 234824763.4 300115248.2 264402369 255163771.5 221763367.4 258054853 260358352.8 285750075.5 198169059.9 308745401.1 361801180.6 344245377.1 243858070.5 237895284.7 522070697.5 262736621.5 260904010.6 582651176.4 300156436.8 196041609 163785144.9 298475616.5 222118583 319624624.2 261635449.4 309015982.6 579356326.5 364423263.7 286906659.4 299589955 223156634.2 427613955.9 414991444.5 588953617.1 236838380.2 265623673.3 283933118.2 347172417 337455403.6 250357950 339260359.7 279775402.3 231302341 163207299.1 138245692.2 118160578.2 186988797.9 169049535.5 350568115.3 265449690.1 451451747.6 399003997.5 245317841.9 231543782.9 448358020.1 250406580.8 357081459.4 403072349.6 505496272.5 287368009.7 186768374.9 252895621.7 431260966.9 294300099.9 280828413.8 482936374.1 275656408.3 272355412.5 197511094.6 200559152.9 325363486.3 371046495.4 281782583.6 186407358.9 191381718.7 324078593.6 276657924.7 265375483.7 321748734.9 203146224.2 201778232.3 252114152.7 601349713.2 363873373.4 260048866.6 196416364 391922085.2 222769216.5 311711091.8 183910728.8 166012064.1 128423390.7 343865042 542.322_41.7 C12333 Militarinone A M+2ACN+H Unique NA 542.322 41.7 4 542.5151_55.7 1277646.8 5973152.2 2097979.4 1965066.6 0 0 3146882 0 1698893.7 382386.3 2132402.1 0 454472.4 1665404.4 811403.1 350180.2 374684.9 3892254.2 2585305.2 3028740.2 1634148.2 5833449.8 3929187.3 5259445.8 1314000.6 0 4168862.8 348628.6 2098297.9 3109467.8 1511718.9 1426023.7 329323.6 900086.4 1769471.7 0 0 1397626.2 0 2288745.8 1689709.6 0 0 14993 472366.1 2314710.5 1070560.2 6283022.3 3562415.9 0 6016298.1 6576121.4 0 2282141.2 6711983.2 498978 223563.8 3847435.3 635443.9 2851229.5 1917835.7 4397256.4 2295448.5 3683504.3 3591032.6 1363973.7 3055641.9 2146263 893093.7 1237094.9 2111765.6 1145741.5 534976.2 2616300.9 7391693 0 578958.7 221538.7 649491.9 2435529.9 485261.4 2763551.9 2849396.9 0 320708.7 1448578.7 1830932.2 258090 2733365.6 327943.4 378661 617973.8 1219879.2 350207.6 1244505.2 1074468.8 0 1671064 1779287.4 6010831.1 3632453.4 2052901.2 0 0 2108358.8 3651798.5 3246145.8 1266755.3 1378272.3 1296579.8 2579180.4 1769016.4 1740707.9 2208935.4 1415173.3 1528745.9 1697079.6 2694076.5 1298924.1 907006.8 1612421.3 1526426.6 618890.7 2724554.7 1104557.9 2134036.7 4983369.1 1021698.9 847969 999145.7 887277.1 1967205.1 1988403.9 13461777.2 976157.4 1009076.9 1237561.2 0 778619.3 3117176.8 930125.6 1712317.3 1190524 918291.2 1630575.6 2389792.9 3766429.1 2372087.4 3333348.7 2571737.5 4840093 2535811.4 932532.2 641145.6 3024382.9 343687.3 596689 1867496.6 1115103.6 628439.1 0 2353774.5 0 528845 14608.9 3773084 2172205.9 216755.8 918445.3 1148921.5 1546231.4 1729800.4 833682.6 1762108.7 2372468.5 875515.9 4898024.3 939714.8 3328903.8 5254084.6 2018132.7 1047923.9 386416.7 211122.5 903835.2 2897301.6 963596.4 372552 7059140.1 7601545.2 2043816.5 499955.8 0 2315374.5 3130936.7 0 4039947.7 1439756.4 6133884.9 6134269.1 1267302.8 2443952 810283.9 1076349.3 2097075.5 1972510.9 575596.7 1317210.3 1798249 508128.3 793499.5 1693956.8 3982290.5 600492 1605778.3 0 3286357.6 587158.6 1470307.8 2546023.3 1599116.1 1197154.5 357338.9 885930.7 829268.8 6107411.3 9416401.6 2414826.6 699235.7 384944 1274178.1 0 1294925.9 0 0 447281.8 336387.3 4122957.3 3955315.2 893348.6 1375629.5 2830979.4 2450287 1746295.9 2024465.7 5221280.7 500445.7 542.5151_55.7 C09892 Phlegmarine 2M+ACN+H Unique NA 542.5151 55.7 4 542.7297_50.4 8004585.5 35373855.8 25076016.7 27871403.6 8754112.6 16575185.8 22782311.6 14072596.9 10899769.8 14354303.4 22089282.4 16667019.8 16574774.2 14887878.2 17918543.7 14363467.5 15014312.4 15283980.3 16174555.1 12545987.8 15527016.9 17132042.9 17033059.9 20516878.2 19093518.5 16957093.9 44224350.5 40570728.2 19143553.1 17707297.1 15453941.6 10532881.5 20793902.1 10367076.1 0 14616935 18661291 20212193.5 17163926 18487214 10115876.3 17043281.3 16477956.9 13183353 11451927.4 15482987 14160950.7 12419752 33197268.5 11307070.9 38503358.9 41535537.5 4722877.4 12044519 16661059.4 22996829.6 21118969.9 21978985.4 17448946.7 20413374 9119889.5 18579754.8 25219489.6 15324364.1 19379885 7106967.2 17334492 22137220.5 17886818.2 14981274.4 19046403 24694766.2 22259382.9 15918474.3 16317637.4 8235489.1 11038749.6 25025318.1 22243198.3 16595999.2 21323458.3 12893763.5 945272.8 13905611.4 14433424.9 15687605.4 18490325 11925106.7 17826782 35543950.3 8451747.9 17673730.1 36274248.1 11443378.6 16329068.1 17168436 12941103.8 29629290.8 12560383.3 20485606.4 38448364.1 13497075.3 15613123.3 16933181.7 25821589.9 28048954.4 12989776.6 26099986.3 26611547.4 13584275.3 16068962.6 18273926.6 26436664 9403782.9 19881780.5 16194434.3 19778719.5 17691203.8 12373721.9 25358033.4 15896501.6 13910530.9 8153268.3 28420659.1 15931260.5 13184786.9 0 15531187.6 21057578 9747654.2 22162252.8 25090363.7 2807207 17557771.2 23197592.2 17454620.3 9082321.1 0 11918447.3 18343301.2 13928474.6 15577471.6 18240049.8 10099527.6 3514808.2 14397722 11654818.6 10562986.6 19567487.6 25289684 19328419.6 45069575.8 29553254.1 13759674.3 11571476.1 15155515.1 20480808.5 14846465.7 20848144.8 11929135.4 13553338 10764033.1 24268455.4 22646736.3 19216309.1 6805894.4 17846546.1 15685173.8 19730054.3 14788035.7 14004885.4 16992880.1 21636012.9 13151811.1 45797820.4 18742325.5 20161978.9 18225199 6822566.2 16875309.3 17436061.4 12678260.3 14167093.2 15970008.4 11989295.5 18529026.7 10411296.6 17879447.9 7490688.3 17304892 10897069.6 12424676.4 10193591.6 6992752.6 14633073.8 5994702.6 18525545.6 13889851.1 32594119.5 41216226.4 2836143.7 19564155.4 12576524.8 16178778 17659939.1 17390865.9 15087768.8 13089993.8 19158435.2 21986361.7 21756740.5 18334366.7 16010714 13267129.4 15471519.1 12272197.7 12412236.7 16390654.9 21830719.1 20914066.1 14916123.9 19596034.4 26665254.6 12397805.9 19065312.1 11359287.6 23945834.5 14244449 13446354.4 13143051.3 12169311.9 21606600.5 6454788.6 12947549 0 15716989.4 19459193.5 2956331.8 21910163.6 15261159.7 17900236.2 15429958.3 17935394.6 33483172.2 15901097.8 45775007.7 12946878.3 542.7297_50.4 C13662 Arg-vasopressin;Argipressin;8-L-Arginine vasopressin;AVP;ADH M+2H Unique NA 542.7297 50.4 4 542.7639_54.5 0 0 0 27690900.1 0 0 0 0 0 0 0 0 0 0 0 6665025.7 0 0 0 0 0 0 0 0 0 37360577.2 37647961.5 0 0 0 0 0 0 0 6994361.7 0 0 0 0 0 0 0 0 0 0 0 0 0 9763967.2 0 0 0 19233353.3 15398960.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25830975.7 22866631.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40756842.2 23172980.1 0 0 35422437.4 35396658.4 0 0 0 0 0 0 0 0 0 0 10634196 0 0 0 0 0 0 0 3206324.6 0 36567378.6 0 8457416.1 3904682.9 0 0 0 0 0 8751324.9 0 0 0 0 0 0 0 0 0 0 0 12748042.8 0 23338182.3 18472814.4 0 0 14846195.1 0 0 0 0 0 0 0 0 0 14837834.4 0 0 0 0 12619653.1 0 13618230.2 0 0 0 0 0 50796367.1 0 0 0 10423405.7 17962613.3 0 0 20946340.3 0 0 11487953.3 0 0 0 14318314.9 0 15020086.3 0 10965007.8 6572376.2 0 15742659.5 23476552.6 30746119.4 0 0 42036622.2 32796124.5 0 0 0 0 0 0 0 0 0 0 15246454.1 0 0 0 0 0 0 0 0 0 25261167.5 31043930.3 0 0 0 0 0 0 6712639.9 0 0 0 0 0 0 8522112.3 0 0 0 0 0 0 0 0 0 542.7639_54.5 C04819 beta-D-Galactosyl-beta-14-N-acetyl-D-glucosaminylglycopeptide M+ACN+2H Unique NA 542.7639 54.5 4 542.8238_41.2 0 0 0 0 0 1845955.8 0 0 0 0 0 1644147.1 1534400.1 3252306 653431.8 9192895.8 0 0 3254630.9 0 0 0 0 1192457.6 0 0 0 0 2401985.9 0 0 0 6463356.4 0 0 2553840 1611717.4 3296088.9 0 758684.8 0 0 590336.2 0 2160439.1 2786742.3 0 0 0 0 0 0 0 0 3306395 0 1123094.7 1361624.6 3185817 2861003.1 4274495.7 3396571.6 0 3447855.9 1589570.5 0 0 0 1244104.9 0 1870863.5 7032140.7 348546.5 0 0 0 0 1775360.1 0 0 0 984383.9 243068.7 2300340.5 3028747.4 0 0 6249288.8 0 0 3098299.3 0 0 0 0 0 0 0 0 0 0 0 0 1624240.5 677290.8 3158789.9 0 0 1591539.2 0 0 3515350.5 7776211.4 706109.2 0 0 3609652.7 0 0 0 0 526521.6 0 0 0 0 0 2278558.1 0 0 0 0 1042197.7 5637162.7 3372698 0 0 143123.2 0 0 359573.1 0 0 2165276.4 0 0 0 0 0 0 0 0 1242251.6 9549739 521984.5 1984542.6 2407417.6 0 0 380491.6 0 0 0 2700618.9 1758263.7 0 0 797705.6 1638165.6 273887.6 635783.1 4518128.4 0 0 0 0 0 1325957.5 0 0 4876703.8 1835750.4 1242762.2 0 0 3384626.2 0 3747385.9 0 3966403.2 0 2467265.4 0 0 0 0 0 0 0 0 0 0 0 987251 0 0 6055582.2 929621.4 1895267.8 0 0 0 1785017.7 0 0 0 2204539 0 2196737.8 2251772.9 0 2311787.2 0 0 3251161.5 0 0 0 1272760.9 3532164.3 66487 0 8520994.5 1878554.2 0 0 3849231.4 0 5289208.8 3327099.2 953641 0 0 0 0 0 0 542.8238_41.2 - - - - - 542.8238 41.2 4 542.9279_65.6 0 2946598.9 3681141 1474471.9 0 2137383.7 2145922.2 2897394 0 2560401.4 0 0 1159194.8 0 2280303.5 3078437.6 0 1900366 2063187.8 3815335 0 3444199.6 3099503.8 2612736.6 121330.3 1331701.2 0 0 3874332.1 0 1073409.9 3304123.2 0 0 3003060.4 2390432.1 0 0 3718075.5 6868865.5 0 0 1253448.1 3614516.4 0 550962.6 2574677.7 0 2988392.8 0 0 4619454 1615568 3524772.9 1793133.5 3752726.3 2087038.7 1309952.9 0 3623482.2 3903339.2 0 3421320.2 3455997 3112954.2 0 3238406.8 3288102 2482170.8 1066233.4 931141.1 2179612.7 3026826.1 1370259.3 0 3462680.9 2372819.1 0 1810414.6 2866369 3301647 4269107.5 3791715.4 3413997.8 3016275.4 2804998.1 2595228.9 3245750.4 0 4224108.3 0 3716012.3 215039.7 4451721.7 1901229 1550694.3 2698627.4 2858417.6 2711682.9 4747449.3 5668494.6 2100868.2 3267618.3 2570494.7 1570776.1 3010327.6 2681933.5 1135685 2717530.6 3105485.4 1776634.7 4211035.4 0 1376536.4 2506067 2308242.9 3196974.4 1036692.6 1907154.4 785009.5 846510.3 1653424.1 2115480.1 4257586.8 4532039.7 839572.6 725555.8 3653887.2 0 4123042.7 1421037.4 3313736.3 0 3812156.7 445653.8 2508026.6 2870172.9 926604.4 0 0 0 557187.9 0 2883890 3279881.6 2907878.3 1808028.5 2748947 6135079.6 6482180.3 5193595.9 1206730.4 1967920.5 1242860 4197844.2 3126710.9 2529122 2601293.7 2390736 1223716.8 989377.5 1961779.2 2224769.2 2298293.9 1573197 2133773.6 1669375.5 867708.6 3645706.7 0 0 4227042.7 2336119.6 2517057.7 3795422.9 3693021.1 0 2301303.7 0 1605072.1 1162445.6 0 3690458.3 3305736.8 0 3168426.1 0 1000059.4 1095247.2 780272.9 2476061.7 3588545.6 945906.3 1890951.4 3288620.5 2503598.3 0 1253312.3 5951249 4319091.7 1896129.9 1946908.1 1083660.6 4526517 3558561.4 3589068.8 2678997.4 4059468.3 2620852.8 3255351 2381399.9 3652086.9 2251544.5 3983093.3 1115468.9 4312948.5 1291675.2 2086675.9 813632.5 3176090.3 1845992.6 4797151 3223928.5 2519063.3 803091.4 780102.6 0 4537121.8 0 4240761.5 2597028.3 2103210.2 2119389.9 1739938.6 1808817.9 606116.9 3372370.2 2193378 0 521709.1 0 2146395.8 2837257.1 1964245.5 796945.4 6157010.4 613358 542.9279_65.6 - - - - - 542.9279 65.6 4 542.9471_67 206811.7 6446722.7 4883806.6 2934804.6 2714222.8 4020634.5 2936819.8 3655610.4 269748.2 1647453.7 733538.1 1248207.2 1772011.1 448638.2 559692.3 1352215.6 6079175.2 698570.8 967229.9 5320882.5 22248.8 1967352.8 799517.2 304661.7 2878844.3 4020486.5 5854621.8 2717680.8 785299.3 4764586.6 4276771 2753007.1 1919156 0 1788141.6 256264.4 3343023 127267.7 2142067.7 1269416.2 0 0 2676638.7 2899585.4 1619466.4 784209.6 6747151.5 3937478.8 2282037.8 3188892.1 9116309.1 5156627 2796225 1103685.2 867667.6 913685.1 2027309.5 598773.6 1709886 1898884.2 2502958.3 1556792.9 1943887.1 1469571.3 2346960.2 1963817.8 5778290.3 1836183 1313220.6 2651154.3 1108891.2 1962309.3 2069830.8 2136812.8 1396083.7 2378152.8 2675492.4 2393279.3 3157262.4 1677280.5 4860621.9 5130602.8 2436703.8 664147.2 885640.1 4520108.1 2437417.1 1027014.3 3090532.3 1002160.6 1171200.8 1905467.7 1179741.1 656721.4 1521489.1 1928306.3 15875636.6 774113.4 1759136.8 2831560.1 2970952.4 2051827.1 3346201 2131896.3 1923335.3 1828625.2 1610108.5 1369605.3 2797534.7 2233203.5 1655316.1 5143139.4 2719126.8 2427895.7 1607097.4 1232351.7 1339918.9 2231790.4 2173290.1 1921681 2550012.2 1902522.2 1578802.2 1018477.5 945062.2 3004686.6 2559772.4 1658210.1 2330283.3 1376629.7 1234556.3 1678538 1720494.5 2577589.3 5108365.2 1121322.6 1622933.9 0 1633201.6 2654423.7 1599445 1217553 2897530.4 1944635.3 3125972.3 2885356.5 1201283.7 2692351.3 17636208 5075032.1 2041557 0 3401385.8 0 1184533.8 318187.9 4803999.3 2496714.8 1167047.9 2411855.8 1571182.5 2703782.5 1497786.5 1385987.5 720498.6 9233056.2 2674780.6 2514450.1 2503057.6 1402488.9 4055564.2 463938.3 5311496.9 5235021 567014.6 677897.2 2198452.2 3265542.2 738054.6 1966570.7 3817955.4 0 2292746.5 0 4678353.3 5557493.3 0 942541.6 2296124.9 1602241.7 2477139.2 3207355.6 4912375.6 5984761.8 942110.6 197340.2 3853818.9 318478.9 3256229.9 4349046.6 3718772.6 1423975.2 1752039.6 1687149.5 1607732.5 2920572 3051433.6 2535292.4 1283535.3 1735284.2 2495327.8 2381983.4 1170360.6 5824748.4 3493685.2 1638558.8 738412.2 1457994.4 764187.8 16761346.1 2324283.7 1782996 1014945.8 2052392.5 2648507.7 2622318.4 937198.4 1736361.3 1987569.8 2876963.5 1507412.9 2272247.7 1488083.6 1774878.8 0 1991555.4 1518627.8 5188412.8 2040335.3 1212839 1378160.3 2855799 1444813.3 2382906.2 1866176.6 2789995.2 1180671.9 542.9471_67 - - - - - 542.9471 67 4 542.9894_65.3 0 0 0 0 2401155.1 4457617.2 6364090.5 5773339.3 2816843.6 773121.8 5489308.2 4961909.4 4258838.6 5059627.8 7255661.3 3738419.6 3992038.4 4476006.7 824523.9 2458645.3 0 7740375 5885137.7 6176883.8 0 0 0 6216216.7 6195080.5 1971451.1 3161043.5 6629120.9 2264211.5 5250739.7 4446054.7 5195273 1830768.1 3779600.6 6872409 2910076.5 3454556.1 2632181 1761991.5 3430026.6 2116351 4166535.5 0 508921.6 0 0 0 0 0 0 2882076.5 3139722.4 4130689.3 0 7439115.4 4745318.7 0 5619844.6 7724160.6 5620710.7 5426910 1615448.7 6960410.6 7214172.3 1942989.9 2941970.3 1007060.3 5063190 3515637.8 1780805.7 512845 0 2924037.8 6545338 3618476.8 1799343.6 3489785.2 3846517.2 1273703.6 4873057.5 6427070.3 3880325.3 5120181.3 4426192.3 0 3450715.8 6304124.6 3112751.1 0 6919158.7 0 5956576.3 0 3647618.7 0 0 0 0 0 4072570.1 0 5489030.7 3178105.5 3600180.3 2453819 2733635 4201512.8 6397917.3 1352428.2 4552618.5 2634433.5 2643617.9 2408693.5 6308376 4714275.4 0 4665545.2 1753958.1 3513776.8 1325848.8 0 1723471.8 7823640.6 5762540.1 6287496 5871171.8 5371493.9 0 474899.3 2704495.2 0 6373316.2 6646947 0 5006192.7 5958007.3 6011992.2 489584.9 2474803.4 4335776.3 0 5960691.1 4063162.1 0 0 0 3061773.5 0 6814929.5 6575572.1 3456502.9 5019662.4 2278544.9 6468036.3 969762.3 0 0 0 4681833.4 0 4237247 1597280.6 0 2813837.5 6429615.7 5908486.7 5679941.4 3531745 5689796.3 0 0 3556739.9 0 6241743.5 918192.5 3993402 1133911 1039020.5 3776933.6 0 4309751.4 0 6018659.4 2521409.4 6054540.4 0 0 3289920.6 0 0 1959376.4 6509009.5 0 0 0 0 0 0 2031067.2 6667840.5 5495844.2 8132511.4 7734047.3 4347586.1 3706318.6 2256831.8 3021145.6 2787028.8 0 8043076.3 0 5836386.4 3521006 3656921.7 0 1791835.6 2381336.8 0 3015486 0 2763640.5 4099075.3 9124753.5 5150018.3 5393466.7 3764630.5 2848963 0 3770116.3 3383205.1 3002718.8 0 2084153.1 6283836.6 1814295.7 0 5238056.8 3412855.7 2734249.4 0 1667718.7 0 0 542.9894_65.3 - - - - - 542.9894 65.3 4 542.99_203.7 0 0 0 0 296453.5 0 130900.7 72145 0 0 0 100618 502782.8 116310.1 71452.2 71065 125511.9 0 75587.9 0 0 111747.1 182214.2 0 0 0 0 75895 0 0 196262.2 71229.3 0 76759 88679.6 0 75833 0 71410.6 0 0 0 208431.7 266875.5 303324.9 258609.2 0 194705.1 0 0 0 0 0 0 46871.4 204869.7 255948.7 0 190912.5 113461.4 0 49370.5 418995.6 24363.8 97973.9 194534.9 239849.6 22744.2 420384.6 435206.1 0 0 0 90878.9 0 0 152017.3 344093.4 254071.4 321935.8 164931.9 199037.1 447509 113254.3 139695 264715.6 264954 179254.2 0 78614.6 74518.5 0 0 161386.7 0 177939.8 0 0 0 0 0 0 0 134956.4 0 250071.5 342439.8 279296.4 160878.1 537921.6 210143.4 46228.4 60376.1 94912.9 0 226565.5 0 0 138705.5 0 98099.8 0 26758.8 0 0 118705.1 293211 132335.3 23349.4 137356 71849.2 0 112130.4 140493.9 0 25787.8 57789.7 0 71772.5 471176.3 48844.2 44404 105900.5 150781 0 0 0 0 0 0 0 0 29689.3 5986.1 165679.3 6694.4 0 59976.1 0 0 0 0 0 0 0 109676.2 0 245628.9 6655.1 87204.1 296835.2 135885.3 0 0 0 0 0 165102.7 160705.6 352261.7 0 217607.7 0 0 354930.5 0 138406.8 101184.2 511655.1 0 0 340876.2 0 0 142617.2 134591.7 0 0 0 0 0 0 271755.1 90630 375842.9 261484.1 231825 202800.9 284715.2 0 0 168824.9 0 355080.2 219722.4 399111.4 156355.1 132985.4 0 115604.9 287043.8 0 0 0 330631.8 195890.5 0 252679.6 251020.2 263800.4 29830.3 0 13603.8 19344.7 0 0 13603.8 422850.4 0 0 287536.1 52764.2 227313.2 0 0 0 0 542.99_203.7 - - - - - 542.99 203.7 4 543.0202_61.6 5519053 18283253 14280666.4 13280323.7 3601508.8 0 0 0 3228178.7 3977468.4 0 0 0 0 0 0 0 0 3095435.8 4209049.6 4211471.8 0 0 0 4694205.9 7664912.6 7071708.5 0 0 0 3137096.8 0 2382851.9 0 0 0 2618261.2 0 0 3621760.2 2226166.1 0 2870265.2 5098656.8 4063585.5 0 3541527.8 4496548.2 8753729.2 9618468.7 30890775.7 26143212.7 13588788.9 11563793.3 1946814.4 0 0 3264005.7 0 0 5325058.7 0 0 0 0 1015920 0 0 0 3174765.7 3145552.5 3578872.8 4840452.5 1732892.9 13324900.3 13766285.7 1670557.2 0 3141625.2 1230694.3 4619183.2 0 1358949 0 0 2431749.3 3884279 0 0 3209967.2 0 1997151.5 7974442.2 0 3839747.8 0 4211156.7 12280678.7 12287508.5 20703967.9 22092087.7 12104569.3 12046007.3 0 5329688.5 0 3152365.1 4248641.2 0 2388879.9 0 0 2617906.4 0 5200077.5 2365823 1593040.8 0 0 2383943 3310787.7 1810109.7 4268630 13219110.3 4353619 2503789.5 0 0 0 0 0 5192832.2 4743651.8 3036364.8 6181534.9 0 0 3683378.2 0 1382754 0 2675719.9 4242809.2 2706580 3717568.9 0 16195189.9 14420187.6 27173989.9 24955011.7 12831647 10395239.9 0 0 0 0 3397756.1 0 7356318.6 4899521.9 3841569.2 3242290.9 0 4012060.2 3462675.7 3124019.6 5290369.4 4099872.8 0 0 132372.4 2443601.4 0 14392299.1 11212640.3 0 4440896.5 0 3012041.9 0 2993450.1 2277372.7 950407.6 5925326.5 0 3848951.9 0 3002237.4 0 4093179 5157075.9 0 4655174.2 5625161.8 2948300.2 0 18219572.1 19102835.2 19132356.5 23811210.7 14125521 15210302.6 1038006.1 0 0 0 0 0 0 2476428.6 3903344.6 0 5823921.2 0 3783063.3 0 3215048.1 0 3648028.7 2218483.2 787401.8 5209954.3 15597291.9 15654147.3 921328.5 4697732.5 0 0 0 3191361.1 1669689.9 10398488.3 1691098 1252577.9 3549986.1 3392671.8 3892657.1 0 3872217.5 3631133.3 0 0 2720675 14074864.2 12712630.3 20461435.4 3238906.1 543.0202_61.6 C10911;C18690 Bromacil;Phorate 2M+Na;2M+Na Multiple NA;NA 543.0202 61.6 4;4 543.0916_69.6 0 0 0 0 0 923146.5 0 0 0 0 0 664479.3 0 0 1247103.8 514688.3 0 0 0 649241 0 921241.4 830720.5 522062.3 664474.9 0 0 984981.7 0 707064.5 0 0 0 0 0 448473 0 690210.9 1612382.3 0 0 0 795845.8 0 571567.9 1367527.8 0 0 0 0 0 0 0 0 0 0 984144.5 1044264.6 1101142.3 1025398.4 0 1358705 1101810.7 331137.4 1151924.3 686799.5 319288.8 734765.2 864622.3 0 0 0 0 0 451107.4 0 0 1382971.7 0 491694.2 0 1270141.7 0 597670.9 0 878638.7 0 0 0 0 1215845.6 0 0 1008597.4 0 718578.9 0 0 0 0 0 0 0 1386556 0 0 0 0 762487.5 0 1026282.6 952715.2 809384.5 1039914.1 768777.8 537315.5 0 0 501302.3 668149.6 597297.6 0 0 0 0 0 0 0 593057.5 0 753975.8 0 0 0 0 231571.3 635816.8 0 1018825.5 0 0 0 702282.3 0 0 1028624.9 0 0 0 0 0 0 0 552347.8 0 0 819537.7 0 0 0 0 0 0 0 0 0 0 0 1105278.2 1455560.8 621056.9 0 0 0 0 0 0 925169.5 0 0 0 0 1201371.1 0 0 0 853439.2 0 0 0 0 381021.8 0 0 458436.7 612020.8 0 0 0 0 0 0 0 0 0 0 0 1331772.1 0 0 0 1052343.8 0 0 0 0 0 1635458.4 0 0 0 0 0 0 0 0 0 1220079.3 0 0 0 0 0 871232.3 0 0 0 630515.8 0 654645.1 0 0 0 0 0 0 0 543.0916_69.6 C03225;C07231;C07320 35-Dinitro-L-tyrosine;Moxalactam;Latamoxef;Suprofen 2M+H;M+Na;2M+Na Multiple NA;InChIKey=JWCSIUVGFCSJCK-CAVRMKNVSA-N;InChIKey=MDKGKXOCJGEUJW-UHFFFAOYSA-N 543.0916 69.6 4;4;4 543.1283_26 0 0 0 0 1065865.7 0 1446582.3 0 2670456.8 0 2727113.2 1602896.4 0 3635741.3 2152886.3 0 2641579.2 2225765.5 3566915.5 2671320.3 0 2335210.8 829209.5 3065073.4 1120487.6 0 0 0 3626778.6 1162593 2937187 1600529.5 7869197.7 0 4669136.2 0 0 798546.5 0 3362293.5 2595219.1 3304759.6 1592447.8 2654509.1 1688749.4 3203552.1 1021090.8 985491.7 0 0 0 0 0 0 3577544 2289781 1461114 2084453.2 0 2448679.9 4712204.5 4013757.2 722582.5 2407963.4 4372188 0 0 0 0 5954346.9 1547658.5 4125505.1 1511883.5 1174830.1 0 0 2453476.4 2508108.9 2287877.4 0 1804357.7 0 139665.2 0 3358930.1 0 2081464 2252780.6 2708021.2 1547396.9 0 2981767.4 331672.9 3264917.1 0 2688443.9 0 0 0 0 0 0 0 0 1150251.3 4069826.6 0 2220700 1057816.4 2072406.8 0 0 1463083.1 0 978941.5 0 2108858.4 1065201.6 1829268.6 627735.6 0 0 3220841.6 0 4004286.3 3204704.9 2850486.3 2819798.7 272907.6 3762430.6 4391346 0 4213069.7 2341165 4465084.6 0 2066761.8 0 0 0 3186270.3 277530.3 1302363.4 2869803.2 3563862.8 0 0 0 0 0 0 0 0 0 0 1859066.3 0 978939.8 0 0 2183389.2 1824430.6 320407.5 0 0 4873073 0 3072429 1215640.6 0 0 2467749.6 2726052.1 0 0 1408885.6 2286059.6 0 1551655.7 6969622.8 1842299 3266822.6 985646.9 2929131.2 0 0 4211739.4 2402458.4 1904830.7 2172714.2 1316972.6 0 3785006 2327834.5 0 3502728.3 0 0 0 0 0 0 0 0 0 0 4228306.5 5154346.6 3023364.5 0 0 1727981.8 1755258.3 1868093.8 1004266.9 0 6764725.9 3967682.7 1641398.9 986984 0 4072869.3 0 0 1974411.8 0 0 1849781.5 0 0 3503332.6 1463734 0 1418863.7 0 2215391 1158961.4 0 2112839.9 848538.8 2123168 2932235 0 0 0 0 0 543.1283_26 C09758;C16764 Isochamaejasmin;33-Binaringenin;Rugulosin M+H;M+H Multiple NA;NA 543.1283 26 3;3 543.3241_41.7 64919396 28534207.5 55848722.4 56635348.8 47992774.5 120935175.4 98090636.6 99287577.2 112205300.2 102714142 100324952.8 90107319.7 76468941.7 93190102.5 70692369.4 63470487.1 43256183.9 61661478.7 178627246.9 74250572.3 65686044.9 135806817.3 84014267.2 80688292 85602971.3 58084489.1 55277743.2 146302993.3 145320757.3 68307000.9 50720252.2 86643726.7 96512991.5 59040963.7 96455651.6 92928167.1 82599598.5 90109437.1 99639872.5 94250418.5 105399450.5 77115809.6 64971005.1 61899785.1 104308233.1 129896447.4 68339550.5 74881347.6 51207527.2 57771229.4 34201255.9 33669634.1 56722576 54464950.5 143596329.6 88408205.7 108514430.5 129373275.6 62357554.8 96591497.3 117316015.9 124567953.6 85467563.2 146598036.9 135809201.3 63650394.5 84315801 53943541.6 71848932.5 67412661.1 110473277.4 81426279.1 84324132.4 79019212.7 54177852.9 56118848.4 73822452.4 104528154.1 77485851.1 77109359.9 150854583.8 84570049.2 92254724 55094471.8 113284010.1 81646548.3 109884869.9 75319878.7 83526744 46052567.7 92925121.7 138091675.1 80821489.8 59935431.8 55702808.4 80084303.2 59260631.7 48695685.7 48136094.5 34155720.4 41089228.1 57956442.2 54676386.2 80661875.9 91797705.2 104413890.9 69903209.1 71152302.2 70662077.4 84779121.5 88977176.9 192581924.1 98367978.9 107530377.3 81434449.6 79428291.7 92774771.9 77933907.4 73426441.2 75361236.4 63800089.2 92003511.5 88795019.7 58932753.7 78757786.6 62795322.9 128267952.5 84079670.3 78244243.3 77400390.8 81874307 85806758.8 90731010 203420382.6 81884591.3 56790764.4 66678844.2 157978092.6 76891679 76036695 73418972.3 83154516.9 68296555.4 78817498.1 71655224.5 73147495.3 61449765.9 61592240.1 45263541.4 31979872.2 56007873.1 39689758.1 79814896.6 64590928 65723847 83931146 73548411.2 73252478.1 62969891.4 72085450.1 74819834.8 80563397.6 57799052.8 88655196.2 101466036.2 99721118.1 68962926.6 65673916.8 146425329.1 74718383.3 73206743.4 163236366.5 85093637 52546808.1 45001422.9 85687807.2 62898969.3 89460819.1 76009513.5 90309713.3 164362455.7 102761026.3 80965952.8 85610200.7 65459399.4 122828571.2 115820894.7 170765988.7 69150657.6 76231148.6 80996644.9 98419530.3 95178370.3 71311453.5 95385542.4 78187229.2 68517581.2 48540519 38628936.3 33273014.3 52222112 47554735.6 98257021.1 77986155.9 129475183.7 115835598.8 71393224.8 69472429.4 131927027.3 74863162.3 102164051.7 110843516.4 142304611.1 81024580 52403767.9 69420893.4 120720980.5 83703537.2 79189956.2 136311417.6 81136632.4 79712782.5 57471952.9 51561247.9 91783039.6 103745030.4 82022876.4 56959005 58000289.3 89003047.4 77044451.8 75801109.9 92212928.7 60222161.3 56994302.6 69526024.2 170558225.4 100613536.4 75962108.8 55862354.2 109730329.9 61687725.5 87890322.5 51507594 44909939.3 34283853.9 98777474 543.3241_41.7 C04100;C08804 1-Linoleoylglycerophosphocholine;1-Linoleoyl-sn-glycero-3-phosphocholine;Cucurbitacin P M+Na;M+Na Multiple NA;NA 543.3241 41.7 2;2 543.4037_25.1 0 0 0 0 0 0 0 0 2823838.9 1488047.9 141341.5 0 0 0 1169536.9 0 0 0 1141728.6 0 0 1200903.2 478643.9 0 747575.2 0 0 670560.4 0 0 0 0 0 0 0 0 0 3224098.4 0 0 0 0 1756505.8 0 0 2733036.9 0 832379.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1741696.1 2386063.3 0 382810.3 0 0 0 649270.8 0 0 0 0 1495916.2 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 949220.6 0 0 0 0 0 0 0 167247.5 0 0 0 0 1524740.2 0 0 2902186.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1821666.4 0 1004287.5 0 0 0 0 0 0 0 0 0 0 0 1695702.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1578499.2 0 0 0 0 0 0 0 0 0 0 0 0 188839.1 0 0 0 0 0 0 0 0 0 0 2983676.3 0 0 0 0 0 0 0 0 0 0 5168324.8 1338191.5 0 940579.4 0 0 0 0 0 1404293.2 0 0 0 1679186.8 0 0 1866258.1 1657657.4 0 0 0 2122942.9 0 0 0 0 816182.4 0 0 0 0 0 0 648180.9 0 0 0 0 0 0 0 0 0 0 543.4037_25.1 C16280 Okenone M+H-2H2O Unique NA 543.4037 25.1 4 543.4269_26.7 6658166.8 2766192.6 0 0 6086457.4 7742018.7 6816144 7106305.9 6926566.4 6319362.6 3655046.2 6887381.5 7380215.1 7374931.2 7369638.7 7239721.8 6525011.2 6632960.7 6615442.2 6830292.9 6145396 7118230.1 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639713858.9 392200531.7 520601826.6 392467768.1 256450012.8 344144997.5 526606499.1 436046018.6 498687768.9 502989473.6 392474993.2 725006780.4 386919902.4 428672756 549593359.9 302549552.6 402276454.7 601303123.9 407200784.5 720475870.1 620149332.3 629481917.7 483478434.3 659566181.8 544.3395_40.2 C09082;C09948;C18912 Borreverine;Kolanone;Furmecyclox M+ACN+Na;M+ACN+H;2M+ACN+H Multiple NA;NA;NA 544.3395 40.2 4;4;4 544.4569_27.1 0 0 0 0 2664785 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10436857.2 11207857.4 0 0 1860128.1 0 0 0 12140195.4 764216 0 20863529.6 0 0 0 0 0 0 27005952.9 0 0 0 0 0 0 0 0 25074174.7 0 2972676 11284624.1 0 0 0 0 0 0 0 0 0 0 0 0 0 43877883.4 2301046.9 0 0 0 5984842.4 19315387.8 0 48781181.6 5098968.2 0 0 0 0 0 0 0 0 6700167.1 0 1548691.1 0 21790752.6 0 0 0 0 3373459.1 6038867.8 0 0 0 0 0 0 0 0 0 7935367.7 9153249.8 0 0 0 0 0 0 0 1661701.1 0 0 0 0 0 0 0 0 0 0 0 3494958.9 0 0 0 0 0 0 0 3040619.6 0 0 0 0 0 0 7703701.7 0 0 0 0 0 6427825.2 0 0 3475193 0 0 0 0 0 0 654531.3 0 0 0 0 2940378.4 0 0 0 4018627.9 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 3745943.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 544.4569_27.1 - - - - - 544.4569 27.1 4 544.5116_59.4 0 5581568.4 1065383.5 0 1313601.7 0 7560735.8 1075493.2 5314579.7 266910.1 314739 0 0 0 256754.2 237974 266452.9 2181329.8 264004.1 418435 10065252.5 5465586.2 1978279.4 328979.8 0 1166207.1 502352.1 0 2535171.1 4491653.4 15736953.7 945934.7 0 0 11150261.2 276559.7 267235.1 0 1544143.5 0 0 1783314 286687.8 0 1995002 2367192.9 0 0 1111048.6 0 4281961.5 2798129.7 0 0 875137.4 0 0 0 834386.3 1272649.4 0 0 926724.5 0 0 1084519.5 6222127.7 896169.5 16923116.3 811438.5 0 0 6219752.9 0 3669973.3 955615.9 0 0 757690 0 0 0 0 0 798368.4 2705823.4 2145111.8 8075744.7 0 0 11289073.6 1109279.4 0 1419063 7304506.2 714965.2 0 973446.6 948697.8 3808808 4687635.3 0 2613322.1 0 0 0 239604 0 2502165.9 739163 8169921.2 3166534.3 1535897.1 5753680.3 0 0 4222733.8 11147432.2 0 2988337 0 294331.7 0 0 0 0 0 87136.9 0 4298410.6 0 520157.6 1208320.5 163767 0 0 0 0 0 1279502.4 5091784.1 4327.7 0 0 3556928.2 1952991.6 3936862.1 2872011.7 5251058 4465564.6 8337309.9 4501754.4 0 0 1605646.3 0 0 0 0 2969171.3 0 1765822.3 0 0 1598294.5 2835493.2 0 0 0 0 0 0 0 4935552.9 3562698.9 0 0 0 0 0 3425775.9 4835054.1 0 478366.3 955388.4 0 0 0 0 0 0 0 0 0 0 0 6090627.2 5514340.3 6298710.9 2840668.8 808243.7 914604 0 2536242.3 814370.2 0 0 0 0 0 4298002.2 0 0 9347286.8 7979527.1 6494712 0 0 4437199.1 0 3082776.8 133841.5 0 522398.5 0 0 2427710.2 13785820.2 0 0 0 0 815341.2 0 0 0 0 0 0 0 0 0 0 1116713.7 628389.2 5740673.6 0 544.5116_59.4 C13821 1-Hexadecyl hexadecanoate M+ACN+Na Unique NA 544.5116 59.4 4 544.6158_56.1 23918410.8 14723687.1 19000785.6 19119966 23801414.9 28632699 28763906.6 26081494.6 28591985.2 26303892.4 31559478.7 26323645.3 28244235.8 27429394.3 28634130.5 27533514.5 25851643.7 27937232 29698126.9 28719176.8 27856033.6 28282871.2 26910809.5 31453854.4 29954112.4 19359562.2 19839321.6 24911131.5 30835857.6 31677976.1 27098706.9 27828913 29019317.4 26029739.9 33165707.1 28758227.2 28320640.7 29428312.1 28205251.5 26880789.1 30608677.2 27818519 28408009 25888045 25697031.5 30908953.8 27458886 25405180.1 17541106.4 19062392.3 15787792.9 17230966.6 22675065.2 22081018 27521234.4 28524632.9 26349993.4 26251785.7 30346125.8 28010592.7 29690266.9 31823298.4 30073347.6 27701125.5 29723184.8 34682509.4 27592165 27266195.5 31511544.8 31578625 28478097.4 27092672.7 25655567.5 29455529.9 21498492 21896720.1 29102570.3 30124557.6 28141238.7 29744923.5 28009498.2 31021849.7 38373522.9 27475643.2 27190718.2 26030359.5 25030593.3 26869482.9 27592927 24171317.6 30583218.6 25435639.9 22066357.9 28596800.9 26974509.8 25972548.7 25746670.9 18107793.8 17669917.3 16605150.5 16604454.4 20285885.7 19365627.9 29960967.8 27980621.8 28228367 29849031.8 25605673.3 28423660.2 30944621.9 30139792.2 26340617.9 28814899.2 27163679.3 30713691 24612470.2 28002201.5 25643620.8 25774558 26050025.2 24912890.5 29209300.3 27453169.6 18361835.7 28441989.1 25681414.9 45972828.8 25495064.8 26232712.3 26301067.3 25358095.7 25502570.8 29919878.8 28487840.9 25810923.3 27339479.6 26646706.3 0 27573595.5 26373540.6 26884093.6 26590057.4 26504350.2 25336761.9 29443489 33934781.1 26100370.4 26585918.7 21211592.8 16147833.6 24671984 11624989.7 24481872.1 25269144.7 26764892.2 28501467.5 25625433.1 25032862.7 22640055.1 29223901.9 27290788.9 25801723.4 26025342.7 27972186.9 31214278 36044239 26997784.8 26958518.5 29981785.5 29524664.2 28093630 29090408.3 28315532.7 23368613 14680708.3 28337004.1 28940320.7 30494262.8 28188955.1 29955680 30783254.8 27993333.7 25843204.3 28821976.4 25636250.1 27169680.6 29533719.1 25006278.3 27967420.6 26179165.9 25888814.2 25771638.8 25128107.9 25747070.7 28352863.2 27818337.7 28403663.6 27621674.6 16135458.7 17532232.9 19206742.1 18239243.9 28537129 30871925.8 30191772 30394105.9 30770043.9 30676180.9 30036401.8 28677056.3 29770746.3 30394339.7 28102924.6 30437883 28595708.3 30497659.4 29684312.9 29330117.1 26367839.3 29135388.9 27614041.7 30326319.9 20611269.2 20083804.3 28814047.1 27996036.9 30834417 28596858.6 25471691.2 27905695.8 27192130.6 22282419.2 26296352.6 25151706.8 0 25809111 25108231.3 27669428.7 27239230.7 27645940.2 27372831.7 27773430.8 26966195.3 18141347.8 17197650.8 15398554.5 27517007.5 544.6158_56.1 - - - - - 544.6158 56.1 4 544.7281_50.3 3945367.3 18110812.1 15832546.7 11734106.9 4849782.6 7162474.9 10640878.1 7631872 6379794.6 6381029.1 10128954.1 7050919 5450796.8 5690762 7971956.6 7007771.3 5945743.5 5969944 8603276.4 7353939.4 7186851.4 5640974.9 8016254.9 8862372.3 8391701.8 11295817.2 13961406.5 21063436.4 8292241.8 8590409.9 6477031.9 5950389.9 10321991.9 6162528 0 6710144.8 8888230.2 8304489.6 9864223.4 5644755.1 5115610.6 7132566.9 6866167.5 5912826.9 4370867.2 6028365 6295559.3 5801406.9 10589490.9 14856129.6 18147915.7 19479666.9 6655008.6 6425485.9 8022144.2 9162006.2 8783533.4 9047566.5 7138371.8 7539671.7 7027107.9 7245463.2 10510996.5 6320472.4 6400828.9 3151488.4 7561095.1 9100587.1 7680020.6 7279181.7 6569801.2 11433274.5 8858739.8 6823568.7 14038421.2 0 4098543.8 8926141.9 8546233.7 7133515.6 8548138.1 5226993.3 2503555.5 5829481.4 6049752.2 6228154.6 6963606.9 4843234.1 6800127.9 17984993.4 3673504.7 7732620.6 17633602.5 5756368.6 7554185.5 6382111.4 10006663.9 10349480.7 14887019.4 15247638.8 22179502.6 13890593.2 14155217 8647255.2 9461727 9657272.8 4514393.7 11711499.2 11589966.4 4308426.5 6472877.1 6577897.9 7246962.8 6653750.8 8346813.2 6176428.6 7733011.6 6713701.1 7339338.2 9146337.2 4224828.8 6469676.6 6573381 16283385.3 4822929.1 5569055 0 6484961.1 8100604.8 6069713.4 9395081.2 9523904 4481108.4 6929527.1 8753831.1 7754371 4965732.5 0 8788928.9 7452382.5 4891010.2 3972722.9 5931757.8 6513170.5 2964123.9 4065157.1 6900603.5 7576610.3 10677031 10632552.4 11578436.9 18922372.6 15872077.2 9463524.9 3065762.7 5380557.9 10816576.1 5753462.5 17534062.9 4458756 5774714.3 5920580.9 11014396 10186421.3 7741317.4 0 9580854.7 3903828.9 9337071.5 5482851.8 6712069.2 7339934 9656901.7 10075417.3 14942610.8 7455493.5 8231895.8 5998473.1 7650964.4 7814939.3 8966722.1 6130103.1 6083238.9 4993236 8352016.7 6844478.8 3760155.4 12558700.4 7741053.7 5172307.4 6767039.8 6083912.9 4349687.5 2210003.9 6942343.1 6757030.3 5564121.5 5514828.2 14512101.7 17205032.6 12027854.6 0 5192246.5 6979989.6 7321166.3 4566056.5 6112262.9 5028426.4 10058301.5 10781956.9 8978236.2 8789858.9 12579188.8 6535500.1 7351448.3 6114525.5 6415550.2 4973281.6 12041528.5 8840375.3 5672926 6520736 10940976.2 10851143.7 6728131.9 4958571.9 7874905.6 6106332 7338523.1 5046690.2 5082561.6 12595421.2 5761673.7 7056272.5 0 7911853.4 7552062.9 2870558.2 8522957.6 5257954.3 7010345 4636960.1 4173933.1 13519601.8 16384157.2 20013123.8 6083003.5 544.7281_50.3 - - - - - 544.7281 50.3 4 544.8619_49.9 0 562635.5 1060641.4 1419774.5 0 1110673 0 0 0 0 0 0 0 0 0 0 0 0 0 1994304.8 538635.3 0 0 908501.3 66273.3 2100364.7 1669551.3 1282791.6 0 0 0 0 1923481.6 1697247.6 0 0 0 0 0 0 0 0 2041662.3 0 0 0 1511099 0 1394064.2 3174036.4 0 3513755.6 2573155.9 0 0 0 0 578504.1 0 0 0 0 0 1117833.1 0 0 0 0 0 0 0 0 16537 0 0 0 0 0 0 0 0 0 0 0 0 0 127158.9 0 0 0 0 0 725933.1 0 0 0 47383.8 0 3198954.4 1922543.6 380761.3 1351198.2 3888253 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1547496 0 0 0 983066.6 0 0 0 0 0 0 0 143757.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1683923.1 1606157.5 1471865.6 0 0 0 0 0 0 813930.5 383894.8 405641.7 0 378726.7 0 0 0 0 0 0 0 0 0 513683.2 2755462.9 907706.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4261121.6 0 0 4887233.2 0 0 0 2174609 1109657.9 652109.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 71277.8 0 0 0 839760.1 3953094.3 0 143305.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1346130.6 0 544.8619_49.9 - - - - - 544.8619 49.9 4 544.9572_58.5 0 0 0 0 0 1061392.6 887293.3 4270224.6 0 6102408.6 0 4773482.1 3639549.7 972003.7 1190067.9 0 1284157.5 988261.5 495297.1 2075944.6 0 4402229.5 0 2452290.8 0 0 0 0 2155027.8 2971905.9 827498.5 5022413.1 0 813508 960981.3 808493.7 3913308.3 761085.1 831227.4 0 0 0 0 0 0 1081693.2 0 0 0 0 0 0 0 0 0 0 3311246 0 1409344 0 0 0 0 0 8621559.4 0 0 5261106.8 0 1811971 0 0 0 1257370.8 0 0 1281799.1 1336790.8 1628916 0 2793519 1185227.3 0 2608396.3 0 0 0 2325273.3 0 0 0 1438572.2 0 2910439.6 0 2148376.1 0 0 3155963.9 0 0 0 0 2146492.2 0 1749262.1 0 0 0 1355322.7 1724486.7 1858923.8 0 2394681.8 0 0 1944424.9 1739924.3 0 0 3980411.3 1513306.2 0 0 0 0 0 1982168.4 1191276.4 1398153.9 734616.3 0 0 0 0 1508084.3 1525220.4 0 1475377.4 0 2250663.7 2144616.6 0 0 0 0 0 0 0 0 0 0 0 1458531.6 0 0 0 1598423.5 0 0 0 0 0 0 0 0 0 0 5202628.5 0 551744.2 0 0 0 0 2940965.4 0 0 0 0 0 0 0 0 0 0 1055838.6 0 0 0 0 0 0 0 0 1425534.1 0 0 0 0 0 0 1938692.2 1851945.1 1284759.1 1417499 1154303.3 0 1579759.9 0 0 1411518 0 1682344.5 0 1469013.7 1162875.8 1580020.3 0 0 8538787.2 0 0 0 0 0 1589654.3 1563839.3 1095206.5 1334464.9 1670831.5 0 0 2538728 0 0 0 1275771 0 0 0 0 3985095.1 0 0 0 0 544.9572_58.5 - - - - - 544.9572 58.5 4 544.9867_54.6 0 0 2885313 0 9317050.5 0 0 0 6316628.3 11342096.9 0 0 0 0 1134363.1 0 0 7468301.6 4771184.1 4267530.1 6365304 6680262.5 8881524.7 0 6304023.1 1756007.2 0 6769957.8 5238821 0 7846107 0 3955305.2 7073388.6 0 0 4648915.6 0 6817850.5 5225062.9 0 3184172.6 6506078.9 0 8700467.9 5628182.1 0 1961577.9 0 0 3172576.7 3225041.3 0 0 6973641.7 0 1694885.9 7802686.5 11304326.5 3266954.8 6674601.5 2325742.6 8438610.8 0 6355861.8 4369025.7 0 0 6882942.8 7600343 6757222 0 3516277.1 5273956.1 0 0 0 12400170.1 0 6113394.8 0 0 5075446.9 0 3487706.8 6676308.8 0 0 5011426.7 6340205.2 0 7095908.9 0 0 0 0 7255170.4 0 0 0 0 732817.6 0 0 7497883.5 5076467.8 1327043.6 7964465.4 0 7859325.3 0 0 0 7639659.1 4345598.8 0 0 0 0 0 0 0 6911079.8 0 0 7596476.9 0 3948002.9 0 0 0 0 0 4843294.5 0 0 0 0 0 0 0 4903579.8 0 0 5229259.8 0 0 0 3098747.4 0 0 0 0 8023104.4 2053487.6 5512899.6 0 0 0 0 5599876.4 5502024.4 5873828.7 6163449.7 5103677.8 0 0 0 5700003.9 0 0 9178332.3 5880260.8 0 0 0 4714531.9 0 8813867.5 6157422.9 2178581.1 7881364.3 5204555.9 0 7450435.4 3780419.3 0 3076129.7 0 0 7198523.8 0 0 9551344.1 9733236.4 0 0 0 336003.7 0 0 0 6449836.9 0 0 0 0 0 0 2108062.7 0 0 6113313.3 0 8636823.5 0 0 0 0 2706851.9 6860580.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6759186.4 7015915.1 4412311.1 0 0 0 0 0 544.9867_54.6 C18454 Chlorantraniliprole M+ACN+Na Unique NA 544.9867 54.6 4 545.0185_60.6 3098563.8 10764251.4 7679547.1 7815618.4 2496231.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4065050.7 5040631.5 0 0 0 0 0 1493037.1 0 0 0 1795601.9 0 0 0 0 0 0 2785972.7 0 0 4001483.8 1889178.8 5602598.5 6080829.5 19647547.1 19216694 6635042.3 6373737.2 0 3463617.4 0 1839424.8 0 0 0 0 0 0 0 0 0 0 0 0 0 1080847.9 0 0 9259484.1 7054370.3 0 0 0 0 0 0 620995.8 0 0 0 1856698.8 0 0 2309037.1 0 0 4222419.5 0 4104700.6 0 4618366.7 6759283.5 6470420.2 12389040.6 14479832.7 7438406 6813282.7 0 1955444.2 0 0 2021098.2 0 0 0 0 0 0 0 0 0 0 0 2174549.1 0 0 0 7334606.4 0 0 2194483.1 0 0 0 0 2395359.5 3036949.4 2167729.4 2417865.2 0 0 2031943 0 0 0 1746789.6 3716203.1 0 2286664 0 12325074.6 9124117.6 15934684.2 15841292.6 9010633.5 6304496.6 0 0 0 0 2003709 0 3625919.4 0 3904568 2709146.4 0 2680438.4 0 0 1685064.6 2230776.2 0 0 1134939.3 0 0 8480594.5 6888303.4 0 0 0 0 3332587.8 2432467.3 0 1174725 2642222.7 3127670.9 3555722.1 0 4608097.8 0 4536816.2 1934097.1 1938699.4 5908113.1 3850303.2 0 0 16895489.7 10768642.9 13327538.3 16601505 9857106.2 8100347.8 0 0 0 0 0 0 0 0 2742275.7 0 3584637.9 0 5081455.7 0 4628411.8 0 2789710.9 0 2808743 0 9834246.7 9192945.1 1086939.8 0 0 0 0 0 0 6116464.6 936429.9 644155.3 1046745.6 1060574.3 1004006.4 0 0 0 0 0 0 8453177.1 8667465.4 12660582.2 2086799 545.0185_60.6 C00167;C00617;C01155;C01156;C02330;C17163;C18746;C18766 UDP-glucuronate;UDPglucuronate;UDP-D-glucuronate;UDP-alpha-D-glucuronate;UDP-D-galacturonate;UDPgalacturonate;UDP-alpha-D-galacturonate;Quercetin 33-bissulfate;Quercetin 34-bissulfate;UDP-L-iduronate;Aerophobin 2;Methasulfocarb;Sulfluramid M+H-2H2O;M+H-2H2O;M+2ACN+H;M+2ACN+H;M+H-2H2O;M+ACN+H;2M+Na;M+NH4 Multiple InChIKey=HDYANYHVCAPMJV-LXQIFKJMSA-N;InChIKey=HDYANYHVCAPMJV-GXNRKQDOSA-N;NA;NA;InChIKey=HDYANYHVCAPMJV-NTWGTYGRSA-N;NA;NA;NA 545.0185 60.6 4;4;4;4;4;4;4;4 545.2215_77.9 2827839.1 4233773.6 0 727860.9 1928385.4 1863961.3 1598646.4 1922072.6 2040964.6 0 0 2052535.1 816803.4 1476868.1 1697062.1 1630618 1317457.2 1962886.4 1734286.9 1872322 2409368.7 1837870.8 1720651.6 1096216.2 2285729.4 1870930.4 0 1422612.7 2991073.5 1652878.9 1716579.5 1614505.1 1072601.8 1554851.7 1463160.1 1180918.3 948251.3 2439393 1976603.1 1768487.9 1457829.1 1532694.5 1538793.7 1693053.1 2108383.4 1972951 2062071.4 3591939.2 0 0 2004764.6 1490778 0 0 1332145.1 1956823 1792856.3 1445981.1 1729469.7 1923305.6 2003870.6 3169609.3 2952463.1 1753778.7 2675547.7 2421357.1 2223800.8 1752059 1322740.8 4748567 0 1338932 1973023.7 1540206.1 1812255.4 0 1854955 3867401.3 1912137.9 1592224.5 1097004.3 1965065.2 2926536.8 1522077.9 1793970.9 0 1603023 1687267 1722964.5 1336932.5 1552498.3 1264314.4 1524593.7 2145723.2 1572333.6 1444061.6 2102230 1256541.6 0 3516678.9 638868.5 0 0 2289646.5 2301618.1 1370956.9 1214068.5 2173162.5 1818043.7 3121178.6 2061401.4 2013378.5 2585473.3 2148400.5 1449630.3 1598264.4 1308891.9 0 1043333.9 1386569 1386403.7 1391501.8 1828221.8 0 1835878.4 1316549.3 3994893.9 1686596.5 752926.8 1691824.6 1518402.9 1351829.6 1936579.6 1604714.7 1796854.5 803584.4 1445860.1 0 1670073.1 1888100.3 2285196.4 2224275.4 2212781.9 1453724.2 2481773.9 1795909.9 848987.5 669836.8 3535925.2 2361113.1 860263.5 0 1981046.4 574978.8 3552920.8 1644370.1 1139150 1600097.9 891199.1 3279689.4 1288958.6 1457412.3 221485.4 1183503.9 1609455.3 2932554.2 1387072.8 2052605.2 902924.9 2283212.9 1601532.7 2080547.6 2000794.2 0 0 2426826.5 1837290.2 2428843 2041504.4 2051219.3 1770752.9 1926740.2 1361035.9 1576146.7 1764699 1663950.5 2165501.7 1548988.2 2218322.8 939465.3 1876658.3 1252191.1 1876815.7 1719758.8 1606019.9 2102579.6 0 0 2604116 0 679400.1 1553416.2 2962606.2 984409.7 2553816.5 2404195.2 1866424.4 2375057.5 2562314.4 1110189.4 1703170.8 2194811.4 0 1829556.3 2114604.3 1948363.8 2453568.1 2010391.7 1234217.5 3115283.6 1751272.6 2366759.8 0 0 2119967.3 2397542.4 1258222.5 1779748.9 1316867.6 1988328.3 2216756.2 1637048.1 1183363 1327167 0 1738387.8 2338006.7 1419724 502209.8 2067377.7 1254217.4 1480044.1 2004948.8 0 0 0 613082.6 545.2215_77.9 C04547;C09014;C09644;C10340;C10372;C10540;C16225;C18133;C20705 12-Bis(4-hydroxy-3-methoxyphenyl)ethylene;5-O-Methylalloptaeroxylin;Perforatin A;26-Dihydroxy-4-methoxydihydrochalcone;Eleutherin;9-Methoxy-alpha-lapachone;Vestitol;(-)-Vestitol;Deoxyshikonin;4-O-(beta-L-Arabinofuranosyl-(1-2)-beta-L-arabinofuranosyl-(1-2)-beta-L-arabinofuranosyl)-(2S4S)-4-hydroxyproline;(Ara-f)3-Hyp 2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;M+NH4 Multiple InChIKey=KQPXJFAYGYIGRU-ARJAWSKDSA-N;NA;InChIKey=MDMCODCJMHTFIZ-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA 545.2215 77.9 4;4;4;4;4;4;4;4;4 545.3415_39.6 140773245.6 113026250.7 177018404.2 185444948 101362909.7 182106531.5 109822378.7 173468219.1 149636656.4 188171278.5 119450773.4 175295980 136793257.1 221730388.8 111253486.9 195424217.9 106138646 122163986.7 223902545.1 151275141.7 102339913 137963330.8 112124248.6 155734050.5 144750745.1 191119245.1 190318215.6 181475984.8 131187005.7 119968825.8 110783503.9 200124737 123902052.2 87097935.6 289094574.4 117367138.9 161863634.4 139203553.8 126429115.1 195642521.6 147053921.3 205828283.8 118577279.1 160443933.4 186981455 176564818.8 199110467.5 127080096.8 177780232.3 184346187 137261668.7 139401983 180133553.9 181580982.9 219331822.4 123470636.3 168719761.8 182470242.8 86413680.7 146940618 195690177.1 117274474 129380510.7 217028404.8 203798661.7 140917210.2 173291315.4 111898555.4 93446194.3 96170695.6 112944253.7 127217207.5 114188099.4 145566325.6 188223450.2 189112494.9 110758398.7 129727726.8 141129664.5 141467471 189592657.7 134863450.5 223500068.2 83322405.8 239226184.5 160284796.3 228711757.9 210946157.5 160680212.4 86393685.3 170315361.4 185598275.2 140202670.9 145128382.1 96689282.8 161354536 135658774.5 173183743 178094807.7 137006205.4 132984312.8 178129067.2 178169935.3 153532476.6 140506135.8 138435106.7 83281061.5 167621721.6 113370141.5 200018725 113962605.3 236082157.1 126342644.8 146941058.1 117109160.6 214192433.8 175662638.1 125495997 182391736.4 160302550.6 171636320.5 143918556.7 139179316 187957633.1 177384672.6 130111499.3 179992179.8 125239930.5 108395576.1 187597894 96193453.1 163341075.5 158546461.5 273695915.2 94179826.6 145920719.1 81020938.5 171493814.8 149646132.8 109800357.8 208900177.2 236085029.5 165868706.3 148396380.7 218148723.5 133648067.5 183586704 178832706.3 129238940.5 149062728 197116728.5 169686755.4 95532314.6 175234060.7 98008327 161039703 126889796.8 138478539.2 123763272.2 166971534.7 151387089.8 148119753.7 106212271.6 110251982.5 239743750.5 241624672.9 100488961.8 99374436.2 155852460.6 124512309.4 105502656.2 132651029.8 144385821.1 177654419.7 173889352.1 224678586.6 105728437.2 167367760.1 186202133.7 205937591.6 146251606 192930997.1 97543670.2 230556640.5 105473051.4 155762441.5 224701114.2 143003736.5 177360982.8 167065162.3 135566435.4 137819240.3 118072976.9 114823322.9 207178765.8 211264525.3 199945049.9 139518264.2 143697134.6 140328175 196601588.4 192988308 208963828 162167508.6 135311418.2 213407522.8 124169434.3 123893797.1 187247878 80022359.1 128898262.9 138630477.1 169213372.5 108845093.1 83465513.6 111570392.8 192144249.4 131563058.3 132847870.7 139510769.7 249080657.6 123367920.1 204205730.3 192960988.4 135077728.3 160963096.7 132632504.7 84117151 115134352.1 156943613.1 135896968.2 153835635.9 149483506.7 132054867.8 226300571.1 120263231.4 132397513.4 171155928.1 98699737.3 129367146.5 173492589.1 131446020.5 221217101.9 186257578.3 187315335.1 143929655.9 200703261.5 545.3415_39.6 C03916 1-Oleoylglycerophosphocholine;1-Oleoyl-sn-glycero-3-phosphocholine M+Na Unique NA 545.3415 39.6 2 545.4195_25.7 0 0 0 0 0 0 0 6514736.9 9977215.4 8033514.2 0 0 0 0 0 0 0 18274.5 3215547.4 5132657.8 0 0 0 0 8070340.1 0 0 2577158.3 0 0 2920328.2 5736622.5 10590960.4 4994694.6 0 0 1844742.1 0 4832652.5 1491698.8 2053099.1 6164679.4 12535406.8 1047932.8 7823700 0 6412587.3 0 0 0 0 0 0 0 0 1574638 1832813.8 4418747.7 1182079 0 0 5192849.1 0 0 0 0 11760645.3 0 0 0 0 2218032.9 8437199.6 0 0 0 0 0 8596482.8 0 1369456 4088902.2 0 8458687 0 8612497.8 9486007.8 0 2203298.5 0 1413139 3186543.9 0 0 9776103.3 0 7387579.2 0 0 0 0 0 0 8837818.8 0 0 1282348.1 0 0 9252243.6 1855021.5 4349723.6 2679158.5 0 6931410.4 0 14059617.8 0 0 0 0 0 4740893 0 0 0 0 0 2944529.2 0 1395553.8 0 48120.2 6860605.3 0 0 0 0 0 2608529.6 0 0 0 0 7054393.9 0 0 0 0 0 0 0 0 0 4048907.8 0 0 0 0 0 0 9138189.9 0 0 0 5207488.1 0 0 0 0 0 0 4068944.6 0 0 0 6056251.2 0 0 4910546.2 12197589.2 1620563.1 0 695207 0 0 4586275.5 0 0 0 5065613.6 0 0 0 0 0 0 0 0 0 0 0 4223838.2 7068172.7 3975035.3 0 3530828.8 0 3773562.4 2762236.5 0 3431014.9 55899846.8 3723132.5 0 0 0 3043378.6 0 4302809.9 5595819.9 3532010.9 0 0 5904517.9 0 0 3807729.7 3076399.4 0 0 0 0 0 0 0 3110472.2 4277518.8 3303955.3 3752215.9 3140701.7 4924408.5 4898008.6 0 0 0 3024659.8 545.4195_25.7 - - - - - 545.4195 25.7 4 545.6528_55.3 1845116.3 0 0 0 1476156.8 0 3720862.5 0 2250743.3 2510540.7 0 2378123.2 1473074.4 2761460.7 0 1438526.5 4432304.9 1664383.9 2078798.1 3519058.6 0 0 1693780.4 2747358.2 2776777.7 0 0 0 3092979.4 0 2727431.2 850147.1 2199664.7 1732483 3008707.9 0 1490852.3 10450036.5 2298615.9 225167.5 3178734.9 927038.5 0 784629.9 461523.2 2579272.8 2082053 2107452.6 0 0 0 0 0 0 0 0 3815449.7 0 0 3073479.9 4852505.7 0 0 455221.7 0 62824.4 1422494.9 0 987373.5 0 0 1940047.3 1110123 1493852.8 0 562495 0 0 0 0 0 0 1125252.9 3220420.2 3433276.3 2712556.4 9826188.5 0 0 2185622.5 1259602.3 1603016.4 0 726562.4 3294792.2 1545251 3571173.4 0 0 0 0 0 0 0 0 0 0 1294147.8 0 1031442.7 0 4433849.8 0 2693972.8 2002916.8 0 0 787020.8 0 1654547.2 0 0 0 0 1588634.7 0 1213969.3 0 0 0 2150933.5 864754.8 0 1132190.1 0 0 11972977.6 0 2151580.6 0 0 0 0 0 1523604.4 0 0 0 0 0 0 1027198.4 0 0 1281900.8 0 1124796.3 2054605.7 0 1755333.7 894422.5 0 1649116.9 2541478.1 0 2562320.4 0 1267854.6 2829537.1 3583526.1 1032623.6 1608915.3 1328025.4 0 15274978.3 0 0 2079819.6 1448931.4 0 0 859609.7 1544145.9 1782458.1 0 948404.2 1398489 0 0 0 0 4872992.6 1599164 1340034 0 1762330 0 2008680.3 0 0 0 0 1062127 0 0 0 1443765.8 0 0 0 473324.1 0 3891490.2 0 2149751.7 0 1839122.7 0 0 0 0 0 0 0 2635443.1 0 744152.1 2220151.2 0 593348.9 762789 0 0 1522074.4 0 0 0 1418820.6 0 281768.3 6799667.8 5416436.6 0 0 9444031 0 2098709.6 545.6528_55.3 - - - - - 545.6528 55.3 4 545.7329_50.7 0 586115.7 1147754.6 2089512.7 0 0 821583.2 0 2029797.7 0 937049.2 0 0 1927992.8 501581 0 0 0 0 0 0 0 0 0 699918 2402892.6 1576079.5 1525079 0 911694.7 0 0 0 0 0 0 899346.1 0 0 0 0 0 0 0 1103237.4 0 0 0 2236321.9 1852109.1 1106950.4 801045.4 0 0 0 0 692596.7 0 0 0 0 0 0 0 0 0 0 717789 0 0 0 0 769556.1 914586 565835.8 913720 0 0 0 0 853745.9 0 0 0 0 0 2760647.1 0 0 577251.6 0 1322877.3 1349609.4 0 0 0 0 1400843.8 1732789.1 0 0 1511251.5 1604469.6 1011075.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1777844 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2683767.2 2248655.4 663124.2 0 0 955867.5 1216630.8 0 988542.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1171918.9 1558250.1 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 1529586.1 1309038.1 0 745005.4 0 0 0 0 1794138.3 0 0 0 0 0 0 0 0 0 0 0 0 0 1779925 662482.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1452321.7 1515517.8 1244884.6 0 545.7329_50.7 C18204;C18205 2245-Tetrabromodiphenyl ether;PBDE 49;BDE 49;2244-Tetrabromodiphenyl ether;PBDE 47;BDE 47 M+ACN+Na;M+ACN+Na Multiple NA;InChIKey=XYBSIYMGXVUVGY-UHFFFAOYSA-N 545.7329 50.7 4;4 545.856_49.9 1474086.4 4621653.1 4126299.9 4387163.7 1759760.6 2477429.5 2359709.7 2425928 2225400.8 2564605.2 2782829.4 2084494.3 1672351 2001957.3 2239534 2089611.6 2008434.2 1914308 2265563.9 2306686.1 2650816.9 2795340.9 1887604.6 2275828.7 2620950.5 4480633.3 3845811.3 4677350.7 2438985.3 2462824.8 2333028.7 2807526.6 2423302.4 2123035.8 3866886.5 1969832 2231405.8 2127357.5 2978941 2152281.3 1089958.8 2576823.7 2016513.9 1945492.2 1929524 1852675.3 1964828.2 1709795.3 4375426.2 4047650.6 5062659.8 4971248.4 2498890.6 2574533 2550308 2375816.6 2234044.3 3034503.1 2232104.3 3111107.4 3407115.9 4030554.5 3012808.5 2143271.9 3041537.8 1523168.4 2432529.2 2742974.2 2084547.7 1887859.3 3566891.4 2241059.2 2913797.8 2035334.8 3704239.4 2976173.5 1082651.4 3108634.7 2253183.4 2310202.2 2348951.9 2172153 0 1815712 2334313.5 2113007.5 2174797.3 1765859.6 3419309.8 2958004.1 1536152.9 1782304.1 3997509.2 1523278.3 2736803.8 1665183.1 3171333.9 3977894.8 4101008.6 4524921.8 4886540.8 4521065 4274682.4 2679569.6 2503261.1 2046950 1371363.9 3161687.3 2628511.2 1970459 2148231.7 2509892.4 2366838.5 2065165.8 2365152.5 1940301.7 1442638.6 2028051.7 2312376.6 2024508.6 1510159.4 2727659.1 2330069.4 5138496.6 2364914.5 2122383.8 0 2178253 1755064.8 2088722.7 2496145 3008982.2 4099876.3 2310187.7 2521179.3 2427055.6 1633977.9 0 2193661.5 1478339.7 2100453.7 1929138.8 1807286.9 1653997.3 1000994.3 1587828 3815921.1 3506088.7 3683733.1 4622055.1 4847011.3 3055059.6 3622137.7 2401515.8 2554254.6 2135982.3 2434954.3 2228459.4 4070443.3 2274000.4 2555138.7 2126835.6 2984617.1 2626754.6 3313584.2 2226034.3 2218462 1401678.8 2481847.6 1525433.6 980411.3 2444849.8 3383421.3 3630122.3 4130402.1 1497039.5 2421242.3 1613391.1 2096333.4 2607818.3 2029604 2480787 1833065.6 1719548.8 1754663.8 2195963.7 876734.5 2923264 2156238.1 2666722.3 1918302.7 2365670.3 2291833.4 1775434.1 2407839.9 1882998.2 3941520.7 3374089.9 5063694.9 4666892 3859649.3 4047482.3 1847235.7 2267003.6 2583933.8 1717516.2 2848267.9 1897501 2365313.7 2655413.4 2143316.6 2451672.3 3616098.1 2078721.5 3151563.6 1971765.9 2017069.3 1288756 2672246.6 3201190.3 1992390 2668821.7 4327962.7 3888649.6 2116466.1 2487496.5 2381279.2 2233625.8 1762876.4 1679954 1726096.1 3403652.2 1768419.5 1868724.2 0 1780467.9 1608814 1396728.1 2467097 2040935.9 2547821.6 1923953.3 1228795.7 4059467.6 3733509 5130785 1411113.7 545.856_49.9 - - - - - 545.856 49.9 4 546.0639_71.6 0 457344.6 1059055.6 0 0 0 0 0 0 0 743929 0 0 0 0 0 0 0 295568.5 0 0 0 0 711203.4 0 0 1089457.2 0 0 862687.8 0 0 984027.2 0 0 602442.8 440323.9 0 0 0 0 0 0 0 0 0 0 0 515673.1 0 1003225.9 1350783.9 0 724824 0 0 0 0 0 0 0 1207640.6 0 0 328258.2 0 0 0 1068614.7 0 1043873.3 0 0 0 451904 0 0 0 424683.3 0 0 0 0 0 0 0 0 367499.4 0 0 0 0 0 0 0 0 0 521490.5 0 1233324.4 819123.6 0 494625.4 0 0 0 0 0 0 0 0 0 0 0 1181635.4 0 0 701575.7 0 0 0 788634.1 0 566830.8 0 0 0 0 577276.2 0 0 505903.4 0 0 0 977734.5 0 0 0 0 0 0 0 0 0 0 981323.1 740021.1 1773010.1 997099.9 188333.9 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 703960 0 0 0 0 0 0 0 421760.6 0 0 0 0 0 0 863561.5 0 714376.1 0 0 949606.2 0 888934 808064.3 289036.9 576468.8 0 0 0 0 0 587843.2 0 509285.5 0 0 0 0 1105929 377845.2 0 1368764.4 0 0 0 0 999724.8 0 0 0 971669.2 439274 0 0 0 0 0 0 0 0 0 1075049.1 602153.7 0 0 0 0 509073.7 928938 771893.7 0 546.0639_71.6 - - - - - 546.0639 71.6 4 546.1256_41.1 0 0 0 0 0 1727856.8 1404485.7 0 1622064.9 3286752.9 1518151.9 0 0 0 0 0 0 0 3108132.9 0 0 2769712.3 1485811.9 0 7061246.1 0 0 2623337.6 3057047.4 0 0 1664888.4 544708.6 0 1453102.7 0 0 0 0 0 1756550.8 0 0 0 3726229.7 1690422.6 0 1449262.3 0 0 0 0 0 0 2409365.1 0 1503826.8 2447620.9 0 0 1921411.6 0 0 2201463.7 2223002 0 0 0 0 0 0 0 926597.6 0 0 0 0 1186387.4 0 0 4633194.1 0 0 0 3575368.7 1349738.7 3467830.4 0 0 0 1869023.8 5003045.6 1097383 0 0 39798.3 0 0 0 0 0 0 0 0 0 2267581.3 0 0 0 0 0 2741562.3 3584644.1 1801833.1 0 1697823 0 0 0 1471477.3 0 0 1319008.6 0 0 0 0 940180.3 2310300 2450340.7 0 0 0 3086780.5 0 2267260.6 0 0 0 0 7098600.3 1661030.8 0 0 0 0 0 0 0 0 0 4459853.4 0 0 0 692093.2 1458765.6 0 0 0 0 2491263.2 0 0 0 4044559.8 0 0 3323940.3 1480467.1 0 2907684.2 2369645.6 0 0 1810332.3 0 0 0 0 2764404.8 0 0 1294224.1 0 1489359.2 0 2959261 0 0 0 1060458.5 0 0 0 0 0 0 0 0 0 0 0 2379514.4 2410713.7 0 0 0 2090910.2 0 1836946.9 3992472 2337461.7 0 0 22540.7 1604389.4 0 0 2535912.2 2942975.6 0 0 0 0 1160251.5 0 0 0 0 0 0 1727662.6 0 0 0 3039115.4 1721995.6 0 0 0 0 1976973.2 0 0 0 0 546.1256_41.1 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+H;M+H Multiple NA;NA 546.1256 41.1 3;3 546.2301_106 554463.6 0 0 0 364186.3 0 0 0 0 0 0 0 272587.6 220661.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332886.8 0 0 0 0 0 0 0 0 0 0 0 359072.2 0 1284486.6 437563.5 323509.8 335432 470879.1 651427.6 0 0 0 0 0 0 0 383186.6 348128.9 0 330339.5 751829 0 488743.6 599466.4 311365.8 0 301680.1 0 0 623604.8 705493.7 0 271109.7 314414.8 317215 0 0 0 545264.9 301672.8 437325.3 435591 323760.7 1463115.7 0 335779.3 0 0 374856.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342540.3 0 0 0 340884.9 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 185690.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1042534.1 0 0 0 0 0 648196.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 941697.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260382.8 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 0 546.2301_106 C18541;C20207 Trinexapac-ethyl;Grandinol 2M+ACN+H;2M+ACN+H Multiple NA;NA 546.2301 106 4;4 546.3545_40.7 252191598.8 219125561.3 325833332.1 311128593.6 192447616.3 201669421.3 274602382.7 359686857.4 219087161.8 167767422.1 202403911.3 235904278.7 229748576.2 223584045.6 196547032.2 257120961.9 167618195.1 226711208.5 238569173 251583737.6 165507770.2 160230148.6 257189912.5 230406351.5 254689151.5 317941888.9 313108476.9 190998431.9 158158612.3 189232834 195108495 356432862.6 237175481.2 154707867.3 250787699.9 214783042.9 246560863 251024317.1 299495860.3 288479363.3 217741239.8 225473287.7 201970707.9 238713774.6 189163948.5 226126533.1 268122335.6 275387742.5 288581038.4 303125744.4 257015544.6 242531442.8 310615180.9 316181660.2 269551594.1 223180132.9 193565588.1 196585892.2 158648734.7 194233363.3 316857336.1 242158625.8 226977446.4 261663517.6 326050588.5 218974637.2 241751063.4 181370684.3 203233198.9 203549751.2 242474196 269014305.2 157999787.3 157593270.2 319031863.6 320691870.5 244873253.9 176992632.9 288509906.3 216697505.6 283366052.2 210865277.9 235747938.9 176511109.3 250348736.5 225400555 249476014.2 202677616.7 198907508.9 138646290.5 301193027.8 269004759.9 253346663.9 142328960.8 184613291.9 305047014.2 262992094.5 274996901.1 277331199.2 252377683.8 235849099.8 288898484.5 278588576.2 192663049.1 208785941.4 230612878.6 207847372.2 246641083.6 232117399.2 213870991.5 221100610.3 325816077.6 235987874.8 240606053.9 214876529.4 207406602.4 233651270.3 216226734.8 246420329.9 186699268.9 225998229.1 256981369.9 328118318.2 287974439.9 170314058.8 247978143.8 286121222.1 282131574.1 195778513.2 196757179.7 216430409.3 180465137.9 291564549.5 373650178.1 191489899.3 159957240.9 185312044.3 306427511.4 190537641.9 248259012.4 219055559.5 227211338.6 239841011.4 238891402.8 214974854.7 281620205.6 353361239.9 332858869.2 255380568.2 240891919.5 305957244.9 241877652.3 190358009.7 231149406.6 159056479.8 271275054.4 228857738.8 151545647.7 158026374.3 271153305.9 203737697 236821573.1 237686166.8 184563486.1 303356107.5 258535154.1 135371352.8 228566165.4 203226928.4 242020421.7 180138058.8 171679892.6 201398771.7 292304657.7 258526226.6 226095868.5 251359991.6 305399162.1 207253797.5 248766503.6 198170951.8 231664531.9 231314599.2 219201339.4 254698140 208851288.3 344163042.3 190037848 189231202 262901260.1 222929213.1 202981888.7 269309291.9 277269689.3 301513290.4 252214674.9 388972272.6 254382996.3 261458881.7 241248087.9 293179613.9 263077679.2 251521196.1 199296389.5 258683636.5 251361738.3 187444611.6 217590456 245516413.2 211606232.2 253493777.2 234358937.7 238223859.4 267532062.3 258835576.8 141442363.9 249626544.7 150528321.1 174013001.2 272170239.2 260142847.9 196271989.8 282935876.8 291765655.9 152954563.5 343284726.5 195866588.7 257197237.4 170090013.8 247738724.4 154321730.4 231392365.1 181732261.4 179854836 254169473.3 146047855.9 204434148 372260433.8 231634084.6 204731122.5 292244221.7 284528310.3 242028095.9 286489293.7 256028920.8 241106640.4 280407892 546.3545_40.7 C10562;C10926;C17677 Eudesobovatol A;Hexazinone;Eudesobovatol B M+ACN+H;2M+ACN+H;M+ACN+H Multiple NA;NA;NA 546.3545 40.7 4;4;4 546.5085_58.5 1320173.5 3725729.4 2660082.9 1443812.4 0 0 347022.8 0 0 0 281338.5 0 0 214923.5 0 0 262707.4 3173755.1 259819.1 445287.6 0 0 0 247809.1 531848.1 4138067.3 10634532.6 367095.3 527857 689913.5 0 801344.4 0 0 0 0 247512.8 0 743820.2 231978.4 0 0 0 0 0 1644891.9 0 223849.3 1011961.2 1224488.8 2925135.1 1144011.5 1034531.5 3214765.7 140452.3 1437325.9 125180.4 1054981.1 6649672.1 456137.1 265100.3 4525630.8 1031021.9 13296665.6 0 332046.3 2733821.2 284532.9 5173416.7 6955059.1 245945.6 0 0 212598.5 702230.5 2085381 113037.2 264012.6 201456.4 0 0 251007.6 684913.5 177732 232773 0 112079.6 818653.6 209428.4 0 238867.9 0 123024.1 1827222.9 334049 544111.4 2553052.3 1958649.8 56793.1 1670574.5 1642139.8 2250920 1852341.9 0 11238397.7 0 751425.1 0 838234.4 2166084.8 1371533.1 0 118040.8 0 1959810.2 0 4470382 0 0 0 934620.1 1289721.8 7308913 938018.8 0 0 1184844.2 0 1940668.2 3437633 358980.1 0 1298428.5 0 0 231588.8 0 0 0 0 0 3285817.8 0 0 937852.5 2393071.5 1548499 5666472.8 1576814 1343251.6 2676285.2 1239621.3 0 0 1028177.2 643450.1 0 393298.4 0 962649.8 470111 15369057.1 350199.3 277512.9 5937206.1 1503655.1 0 406072.3 377810.8 1372815.9 343471.6 506395.4 1097071.4 1478138.3 1719959.7 292101.2 338118.3 455301.1 3293216.2 1914293.1 364685 0 0 374544.4 312787.5 2894651.9 0 1642013.6 544320.1 1154530.4 0 0 0 370785.1 0 301161.8 3420787.5 2198988.8 1967526 1314455.7 1520416.8 0 0 0 0 2817536.7 0 3532689.8 0 1002029.8 2961966.4 2093407.9 0 2961975.7 0 0 0 3868735.3 0 0 0 5235928.1 218415.5 113973 1253344.6 1326236.9 0 622027.2 0 10549986.5 2430217.3 0 7216423 0 0 0 0 192791.6 0 0 2377604 0 0 0 1439026.5 2467930.7 0 546.5085_58.5 - - - - - 546.5085 58.5 4 546.6129_56.1 68503008.4 41269961.1 54036718.4 54205496.3 72657136.9 80409445.8 84994867 76782864.7 82098855.2 77216184.9 87605357.9 77584898.6 79743604.4 78168632 82356446.8 79525322.5 76058424.3 77698512.3 84577144.2 81205406.9 80689028 80948552.8 80192343.1 89455323.2 85184067.8 56518977.2 54246319.5 67568312.4 87072934 92346892.6 80758313 82587085.2 81929537.2 76724772.9 95273287.8 79081197.5 83975713.3 85216651.8 79293484.2 75903223.2 90237070.5 78102748.9 82325239.5 74879937.3 75262943.1 89906871.5 78051265.6 71693435 52248678.7 52411188.5 45020984.2 48613222.5 65139962.9 65077942.8 79629319.2 80909193.3 76176438.4 76154253.4 85144194.6 80397807 85182495.9 92273472.2 85707675.7 78032198 83680231.5 97047026.3 79898360.5 78519008.5 90500098 91292588.6 81522813.1 75291409.3 75312904.1 86352077.6 61985962 61381254.5 82280625.1 87526869.6 80297485.2 84746186.7 81871826.9 89995227.1 110801351.5 76226743.7 79195429.2 73898023.6 73484889.1 79529298.7 79338704.6 66285042.9 86812558.9 74259912.2 61927956.6 82678824.9 77990598 75948213.1 75140363.7 50712253.6 51087429.2 46725548 46794255.9 55004019.6 55052766.9 85192075.8 83045888.3 82872120.5 85867694.6 75065732.4 79998790.9 89791532.3 87232081.8 80703218.7 83602173.7 79971622 86117774 73138072.4 82476645.8 73683327.1 75882838 75057759.8 72455962 84723867.2 75388199.4 53360783.6 82446148.3 73751786.8 131710059.6 74326186.3 74909031.2 73605915.6 73512085.9 73049048.5 85273517.4 79967528.5 71568759.2 79470984 76657946 0 75393398.9 76320697.6 76965318.9 76168119.7 74906405 71755591.3 84272644.4 98487368.5 75062731.4 75708142.3 62372713.1 45084711.2 68210010.2 32347224 72569821.8 75020611.2 79142006.7 82477628.4 73427429.9 71489869.5 63367814.1 84694171.5 76932824.3 74684071.3 76985692.5 78857309.2 90573602.6 104787170.5 78942885.7 79133021.1 85593656.3 81065758.4 80029872.9 83534925.1 84221927.5 67004212.9 41491098.6 83663902.6 83896486.8 85950392.1 82149224.8 85893085.6 85553785.5 79295415.7 75843971.3 81520593.9 74919392.7 76942787.9 82041782.6 72234060.3 79240478.3 76894473.3 74742591.4 77196507.2 71971902 75817609 79417465.9 81181164.1 79837433.4 75921630.4 46639320.2 48767263.5 53818625.8 53189007 83431093.5 89852458.2 86958896.6 84855411.5 89093711.2 89864835 84987140.5 81933827.2 85072639.7 86402011.8 83737997.3 87453956.2 82136327.2 87511316.1 81947582.3 84535531.4 74059270.1 84405717.3 80234184 86536368 59644755.3 58201996.9 82668013.8 79593877.8 88392871 80603259.2 73683757.7 79929875.2 78397234.4 64411057.4 75557123.7 73524600.5 0 76440876.3 73611351 82082157.4 79436357.9 78933481.5 79723133.2 79666602.8 74370773.7 50199103.1 49582580 43704835.9 76626319.8 546.6129_56.1 - - - - - 546.6129 56.1 4 546.7268_50.3 394088.9 5566069 5717713.5 4261307.7 7340821.8 1192935.8 1756543.6 1439213.1 1558436.6 749255.3 1890340.5 1122657.6 701598.7 1885092.3 1427539.2 1181130.2 1151566.5 677188 1194843.2 919983.2 1030664.8 993950.8 1581732.4 1605178.4 1538337.6 2199253.4 5841547.2 4208874.4 1007389.8 1658805.7 1331821 1038803 1981370.2 951117.1 0 1154005.9 1740948.3 1481807.3 1499005.9 879504 750132.4 1018169.9 1071873.1 696228 0 979649.8 990753 865011.5 5460576.1 5929672.1 3097080.1 2700215.1 9304733 4925117.9 1246101.1 1386989.5 1326924.6 1343211 972263.8 992467.4 863651.5 4180607.9 1797131.9 818860.6 2890000.9 0 1310825.6 1360276.1 1090098.6 757285.8 544677.7 1219990.3 1466454.2 1438186.9 3684871.3 0 0 1269978.5 1195911.1 1137780.5 1240187.8 647534.6 0 911322.5 4181348.7 842151.1 1243980.5 569749.2 0 2839279 0 1373523.7 4711555 727645.8 1034636.8 0 1571877.3 4968494.1 2194503.4 3111223.6 4493876.7 10455599 3003783.7 1265958.8 1266878 1490850.1 1090762.1 1617527.3 1680374.7 0 1001067.4 2480200.2 0 1473509 0 995332.3 3259799.6 0 1551020.4 1481294.7 888276.2 0 1010997.3 3605383.8 0 1515745 0 0 1243219.1 1193558.8 1557464.8 1373391.5 0 0 1605529 1476956.6 867285.9 0 1310563.7 1178305.1 0 1309864.1 787707.7 1063901.3 0 0 0 0 0 5107576.2 0 6374556.7 3507048.2 813403.4 0 1263778.5 1756348.7 1270264.5 4720684.8 1192876.8 1135499.7 0 2045792.3 1854747 1059539 0 1133484.5 0 1304309.1 398579.7 0 1792249.1 955981.7 0 0 1234708.6 993613.2 759169 0 1267591.2 1541530.6 1055761.4 1537368.3 1126170.9 0 863637.5 0 1889275.1 327447.4 5094659.5 0 757749.4 1938102.7 0 0 330654 0 0 4991126.7 5395439.6 2065185.4 0 0 988728.4 1252670.6 0 0 523165.2 1729240 2059515.2 1565484.7 1581022.2 2219850.9 648385.9 1004532.9 527818.9 939016.2 0 1899824.5 2637323.1 0 2760385.8 0 6694326.5 3552377.2 5323688.2 1078799 1344633.7 1362313.5 605485.2 0 2593789.8 926362.4 1288924.6 0 1029621 1155684 0 1390750.3 253735.5 1060025.1 2358563.2 610513.3 2996877 0 5299227.6 735844.5 546.7268_50.3 - - - - - 546.7268 50.3 4 546.7877_59.2 0 6634985.4 6590762 5309575 0 0 0 0 0 0 0 0 0 0 0 0 1433855.4 0 0 0 0 0 0 0 0 2215300 4772464.6 0 0 3875461.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1181614.2 0 0 4560866.1 3347897.7 3428299 6226736.3 10043747.3 2983554.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3720376 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1312676.3 0 0 0 0 7876969.6 6497548.7 1307866 1744272.2 2978790.1 4113691.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2209164.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12499977.6 6341668.6 3914386.3 2118328.5 2883365.4 1878684.9 0 0 0 0 0 0 1662785.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6640954.6 2361760.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8932552 11340168.8 2268432 1973593.9 8789308.1 7602785.7 0 0 0 0 0 0 0 0 2853107.8 0 0 0 0 0 1111165.3 0 0 0 0 0 0 3393202.4 0 0 0 0 0 0 0 5408357.9 0 0 0 0 0 0 0 0 0 0 0 2294434.7 2515338.1 1720842.8 0 546.7877_59.2 C08900 Gitonin M+ACN+2H Unique NA 546.7877 59.2 4 546.8307_64.6 3930309.6 2814579.1 2783073.4 3030462.2 5304725 8132108.2 5707451.4 3079116.6 7216819.4 6768121.8 6420898.9 6660614.8 6889918.5 5458186.4 6236635.1 7222717.8 5818020.9 7987298.9 6298221.9 4991217.3 6086961.7 4322457.9 4825672.1 5893090.5 7443133.6 3182464.7 6660009 3632053.9 4131981 7881198.1 5485430.9 6580410.6 2915951.9 5547582.3 4419919.6 3402369.5 7691091.4 6600944.3 2481423.7 6114501.7 8044979.1 4853002.8 5794620 4274810.8 2845272.8 2901482.6 4530309 4276198.2 3014584.8 1682225.1 5241044.3 0 6852251.8 2266470 5965495.8 7144511.8 4063335.4 3710064.4 7218017.9 4664258 4799897.4 6450616.5 5132438 7648175.2 4517383.7 3121136.8 4586101.3 4328966.6 3393089.8 4859744.2 5005328.8 3067580.6 4750808 5995418.7 4745769.6 0 5863124.4 3165294.2 2662173.6 3943665.4 8340654 3035584.6 8299241.1 3843976.5 4727819.9 2764244.9 6277609.4 5042694.9 4306759.6 5747796.3 4832866 3856072.9 9894786.3 6903918.5 5545001.2 4826149.8 4231023.1 2826750 2530771.3 2728400.7 0 4114700 5560714.5 5713880.6 6404930.6 3756121.9 7791475.2 7048986.1 5831143.9 5578765 4827450.1 4993379.7 3630143.3 4890997.7 3767609.1 3973874.8 5992576.7 5335044 6094760.3 5362831.9 4640833 7279507.3 4520819.6 1980888.5 2188582 4487808.5 6512753.1 3881760.3 5860080.7 3819989.9 4829346.2 4931785.5 3494027.5 5498263.3 8829243.9 5144209.8 2336214.9 0 6481253.9 4249076.9 5216555.1 3630349.5 4908117.2 3909620.7 5832672 4720955.4 0 0 0 2640266.7 3814398.4 7219931.7 5318499.9 6668751.8 4087800.2 7265849.1 3098987.4 6800800.5 7114879.1 4214797.1 5346336.6 4597032.2 6674057.9 4471816.2 5657037 7458639.9 7515842 6131190.4 8514701.2 3198899.4 4391212.2 4536137.2 5409361.6 5420473.6 3595170.1 2508006 4273355.7 2974982 5135750.8 3692766.7 3635216 7869946.5 5058534.6 3385097.6 3434568.3 3230765.1 3493816.6 7233082.9 3030962.7 4850164.3 2605037.4 8606889.5 2838957.3 3665819 3611797.9 2920270.6 0 0 5839315 0 0 0 4255808.7 5881928.1 5716176.5 4055329.1 4190362 7686654.7 3744787.9 8203167.2 5748591 5072899.1 3296339.2 3874077.5 4073532.5 4200929.7 5355116.9 3869695.5 6571052.9 4059330.3 5686307.5 4853908.8 1459427.4 5720214.6 4239699.5 3737743.9 6580942.3 4220281.2 5679095.3 6160250.9 3424944.7 2519271.9 2972290.7 467462.3 0 5978456.9 6334213.6 4412037 5613383.4 6920651 5444287.2 4095300.7 4054241.6 2505875.9 5733373.7 7493894.8 4050540.8 546.8307_64.6 - - - - - 546.8307 64.6 4 546.9536_60.6 0 3444108.5 4810810 5184745 3265042.7 0 2699403.7 2488266.6 3421667.4 3485696.4 2462495.8 2942253.6 5843645.5 4936090.6 2700899.2 673279.8 4777087.5 2220440 3152820.5 3781224.7 3325284.3 5363815.4 5269076.6 5013856.7 2827942.7 5510923.8 5786048.1 2324683.2 3314150.7 2528844.9 7039221.1 1782191.1 2444203.6 4620343.6 5069717.6 4021709.9 2280185.2 0 6408079.8 4262151.2 23965.4 5157062.7 2100308.8 0 4472234.7 5039500.4 0 0 3789230.1 5362422.9 0 0 6465913.2 3384520.4 4177328.5 2475893.7 2434116.2 2947983.8 0 6818992.4 0 6916378.9 4390863.2 3632369.5 4432348.4 2520050.1 0 4304540.5 0 0 3368708.2 0 0 0 7303331.7 3832471.7 5804018.7 3692568.3 4248264.4 0 0 3474305.8 0 0 4653521 0 0 3795327.7 379752.3 0 3561246.8 4490707.2 0 1970432.4 0 2747741.3 0 2579749.6 3225520.9 0 3707912.7 4068634.1 4742830.7 2389513.7 2022893.1 4151204.4 0 0 0 4028060.5 6932441.9 6620449.1 3074339.7 1562220.9 4129340.3 3250733.4 2420515.4 3193722.6 3146955 2342462.2 3777850.7 5724580.5 6115471 3440535.6 0 1822864.4 0 2531145.7 5445173.7 4850223.3 5371550.3 0 0 0 0 4024077.3 4693347.5 0 2105153.1 0 0 1005725.5 2360732 1236944.6 5540251.9 3563889.8 3212399.6 6895548.4 0 0 2676141.7 4725007 3226567.4 3719689.4 0 0 0 3013537.6 0 0 0 2314047.9 0 0 0 5720904.7 0 0 2992016.6 827805.6 1185703.1 4041231.3 5511622 4781630.8 4989651.8 2139348.1 2787010.9 5062764.9 0 0 0 5022185.4 2669156.3 0 3905645.7 1196913.8 5479874.5 2538538.3 4631386.8 0 0 2345878.1 4152616.1 0 0 6765210.1 6658296.2 3698310.4 5604401.1 2889838.9 5414486.3 5952598.1 3300660.5 5251404.2 4109672.8 5532245.8 4996428.1 3256332.1 3093401.9 0 0 0 0 2408937.7 0 3913494.7 3460112.4 7267828.5 0 0 0 3194509.9 5501617 3913890.7 3073734.9 3223992.3 3946551.6 2094758.3 1240833.8 7445041.6 2485063.9 0 3776563.2 0 0 0 2938357.9 2953722.6 0 0 0 0 809944.2 4421493.9 5568612.7 2538029.3 0 546.9536_60.6 - - - - - 546.9536 60.6 4 547.1595_25.6 1488806.7 0 0 0 1736402.6 3931681.4 0 2113987 3153988.9 0 0 5940552.4 0 5741906.2 2498190.4 3021587.4 4789149 2980958 0 3657987.2 0 2274321.6 718372.3 948371 0 0 0 0 3639970.5 0 6800386.5 1976660.2 0 0 8620518.2 0 0 0 1469506.8 0 1884312.9 0 0 2897550.5 0 4966961.9 3548214.2 0 0 0 0 0 0 0 1560630.3 2339342.6 3893694.1 4593348 0 1621363.6 2487575.1 5655628.7 2255949.1 1594704.7 3126626.4 0 0 4846197.9 0 5695633.5 5758992.8 0 0 0 0 0 1955105.3 2313148.9 1551788.8 0 0 0 0 1605797.9 3271907.1 0 2564792 782571.6 0 4778509 1904659.9 0 0 0 1540992.6 8852313.1 0 0 0 0 0 0 0 1882570.4 237838.4 0 5011780.3 2978428.3 0 7824435.3 0 4230617.9 0 3550726.6 2899298.3 0 0 0 2226212.1 5426268 0 0 2367694.2 0 0 0 0 871192.5 4245507.5 6961409.8 1970284.8 0 0 3924729.2 2019848.2 0 4389390.6 0 2053586.8 914413 3501945.8 0 0 2105811.4 0 0 0 0 0 0 0 0 0 0 0 3000163.6 0 0 0 0 3037621.4 1062161.6 0 1895400.7 0 0 0 0 0 0 0 5830053 0 0 0 0 0 0 0 1857520.9 0 0 0 0 0 3290582.6 0 4006179.4 0 3608578.8 2412863.5 2532058.8 9495261.9 4147204.9 0 0 0 0 0 0 0 0 4676278.4 1103942.7 3167555.3 6590671.9 3988946.6 0 4193484.6 2523420.3 0 0 0 1962524.1 3313583.6 6915185.1 4462213.8 8377687 0 1738541.9 2865729.3 3392614.8 0 0 1781254.3 2740657 0 4001595.5 1494201.4 921800.2 6849208.1 0 0 2075132.2 0 0 0 1443693.8 1145599.1 0 2484025.6 3116356.3 3487773.9 0 0 0 0 547.1595_25.6 C01863;C10209;C10231 Xanthoaphin;Xanthoaphin fb;Afzelechin-(4alpha-8)-afzelechin;Guibourtinidol-(4alpha-6)-catechin M+H;M+H;M+H Multiple NA;NA;NA 547.1595 25.6 3;3;3 547.2189_27.5 0 0 0 0 0 0 0 0 0 0 3919302.9 0 0 0 0 0 0 0 0 2355566.3 0 0 0 0 0 2669435.5 0 22657290.9 0 0 0 0 0 0 16919312.5 4810389 4251076.2 0 3975186.1 0 0 3405688 12490528.6 0 0 0 0 0 0 0 3582389.9 6731896 0 0 0 0 0 0 0 0 0 0 0 0 0 14867026.6 0 3991126.2 0 0 0 14123262.3 0 0 0 0 0 0 0 0 7484174.4 0 6007615.6 0 3181141.4 0 0 0 0 11127037 6491960.8 4474181.7 9059424.8 0 0 4883883.7 4329400.4 0 0 5324176.3 5083283.9 0 0 0 0 0 13020247.1 0 0 2544247.1 9132142.6 0 4938924.6 1715507.9 1533022.8 1821898.6 12731843.2 12915949.9 2285437.3 0 5601258.6 27862442.1 0 5897231.9 3676698.2 0 16570060.9 2111400.2 2235714.3 0 0 13821487.4 8401628.7 0 62569.5 14982146.9 6001237.5 0 0 0 4606635.6 3342126 15949098.4 1793404.1 8592061.6 0 9759554 8519471.5 15344951.4 5265785.8 0 0 9161870.5 11927554 6404130.5 0 0 8995666.1 13570904.2 0 1888636.3 0 6043302 0 16883989.1 20033732.8 0 0 5272218.3 0 0 0 4303563.1 0 0 27442082.7 1464221.6 1682859.6 0 0 8365408.2 10759808.9 0 15388901.1 11932580.6 0 4945353.3 0 2888771.2 0 0 0 0 0 0 2471587.5 10266103.7 5715212 4043023.7 6306689.1 0 0 0 0 0 5266502.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7636624.2 0 0 2845854.4 0 28230315.4 0 0 0 0 0 5349743.3 0 4995706.9 0 0 0 0 0 5795276.9 4882260.3 547.2189_27.5 C01683;C09132;C19785 Ornaline;Nopalinic acid;Mascaroside;Streptothricin F;Racemomycin A 2M+Na;M+Na;M+2Na-H Multiple InChIKey=UXZAXFPFSQRZOZ-UHFFFAOYNA-N;InChIKey=SJBDVPKAXKLGPV-UHFFFAOYNA-N;NA 547.2189 27.5 4;4;4 547.3582_39.8 73957523.7 66519717.5 94959680.1 98187672.7 59644641.7 60636372.6 78586294.9 104423249.2 62414506.6 51233782.4 62894972.6 68623068.2 65945890 68150124.7 58334802.4 74939124.8 51328601.1 56115134 73520463.3 74134208.1 34365940.1 38247580.5 75026902.6 56717120.5 75443489.3 94129355.9 92009572.2 57892718.5 47657042.9 59107681.1 57624498.1 104972701 69310228.4 42618708.1 61260306.2 65505859.1 73437243.9 73505030.5 92923537 86273646.6 61748690 66289450 58551963.3 63496312.9 45674711.9 60123761 79727157.1 81658984.9 85491155 92122361.1 74847384.5 61067682.2 89116228.8 78899694.1 73783140.8 68257197.5 59239057.4 60755003.5 57343364.6 43581994.2 97179770 62336384.2 68148643.3 82383398.7 99445337.6 56163032.5 72373365.4 39906314.2 52841686.6 55798149.8 64411930.9 64551822.4 47292179.5 47321543.5 92312427.1 101096359.9 74114339.3 51874525.2 86029324 65854594.7 87421247.3 62362744.3 64207791.1 47362447.5 75510437.5 69803688 76208230.6 62579663.8 53014057.2 48925053.2 92387801.6 79012150.6 66073514.6 39671059.4 41994472.2 93663979.4 78018230.2 84455776.1 84868941.6 75338369.2 71060431.7 72665033.3 83351060.8 58672250.5 65809922.9 59825540.6 62702469.2 75829702.5 70015938.9 67833195.1 73540708.2 98665393 73681672.5 74867248.7 46221851.4 51190410.7 76960811.1 57705403.9 76635719.1 48449984.6 69048620.3 67591212.4 95807954.1 85067124.1 50756374.6 78029949.5 89317226 84906550.2 49776172.3 61265650.8 63592054.1 47943007.9 70777519.1 112625053.5 59926412.3 43419238.4 57321582.8 72602535 45310991.4 62146626.5 65040198.8 56991131.7 72316016.7 74006945.8 67177303.5 90569187.7 103970421.3 99743522 62107555 59438123.3 91579926.3 73906330.9 59896957.6 71441626.8 47595601.6 82619997 70531620.9 47666156.5 49854090.2 81715548.1 52247036.1 71619410.8 58007391.7 55462816 96843440.8 82674587.5 32968595.8 68201002.4 53657812 78438145.2 48255337 43651243.9 40729350.9 74548512.8 79414308.4 69141023 74341463 93299036.4 38947772.9 80928272.8 62857538.2 53396945.6 68438624.3 68078740.4 75099119.8 72504267 91663905.1 59408575.5 59598864.3 70518565.4 57457168.2 55054286.1 80252543.4 70785462.4 99329558.6 84063557.2 94358451.2 75870802.2 79689955.8 70127652.1 86650284.4 79598040.4 77404812.8 65460317.9 82994023.4 78723285.5 55184747.2 69194191.2 65547593.8 69129093.4 72797089 67846437.6 70553191.6 91981480.8 62675928.7 40911683.6 60411388.7 43311487 43115829 82579669.7 79682962.7 56135948.4 83906683.3 87596922.6 60675975.5 88263094.3 45749871.2 77773350.3 53024749.9 61282865.2 42910523.8 66043573.8 45576047.3 35142822.7 58392023.8 35087054.1 62866671.2 102857114.4 71756888.9 60010659.8 86866236 87662244.2 73287261.8 82519339.9 76227928.4 72084518.2 85245296.3 547.3582_39.8 C08633;C12066 Pristimerin;Valnemulin M+2ACN+H;M+H-H2O Multiple NA;NA 547.3582 39.8 4;4 547.3992_25.3 5942948.1 6497915.2 899104.3 1210542.7 5966237.5 4001659.8 2756566.4 4034256.7 3395221.2 6110801.7 38128781.7 4550384.9 3931398.2 8609947 4610711.1 4032511.4 4911720.6 27231514.2 4763832.2 7389267.2 28622831 19257586.6 3362592.2 25494274.7 5107795.5 639282 519753.2 5467550.7 3782351.3 7621870.2 4078950.4 5587666.5 5789114.9 5118680.2 31881034.4 5033068.8 6127976 5672355.9 4803473 51040827 3805382.1 3464612.8 5546029.8 19595877 21751573.6 18001962.3 5247463.2 4212673.3 961033 9054343 0 21067157.4 60999221.8 21027183.2 18391380.4 1747860.3 3581280.8 2830884.7 14168992.1 15846730.4 3467055.9 12374315.2 2868433.4 3762909.6 3121034.5 9657008.9 1597243.9 15772498.4 10417874.6 24818940.3 3672412.3 14594811.6 2626933 3417333 0 0 4161378.1 1933353.7 2628694.8 6296439.1 2576588.2 2533661.4 11521043.9 15536913.7 2420471.3 2377641.5 2699539 44410956.8 9596195.9 14778312.7 2960276.3 2672454.6 13993352.3 18539597.3 15549232.4 2810229.6 5723357.7 776369.6 0 2762887.6 0 27666776.9 0 2887239.4 6112827.2 1515891.2 3069517.2 3078051.8 3690293.1 3934189.4 31137051.3 2530729 4235932.7 2283962.9 26732081 45790607 3531187.1 14488439.4 5031462.4 4032228.2 3235903.5 16898730.9 2358323.8 0 4490244 3245855.6 0 2158254.4 14953382.2 3250932.6 3451829.5 13522403.2 16378128.7 3711302.6 3897291.5 14737908.2 4897534 0 16195482.8 17362401.1 3536539.8 18717986 2589967.2 2992722.4 2743002.7 2833243.9 0 0 40382317.7 22023641.7 0 0 2094027.1 3145581.2 791630.9 3029914.2 1694700.8 32738193.5 1662020.1 1961355.2 12743688.1 333538.1 15225673.3 7668136.2 592902 1099685.5 19845171.8 2460968.3 14134586.1 31619287.2 33649057.2 10433960.7 12919534.5 27650654.2 0 3373885.2 4398473.7 3291771.7 27783002.4 2402960.8 89603.6 15304677.5 3254321.5 388435.1 2413421.2 31961167 20081767.6 2222489.4 3368244.3 14520006.3 10839791.8 27990567.7 513692.4 14714603.5 1769270.5 2093829.2 0 0 392743.4 50489386.2 0 0 19599787.7 8915443.3 16744428.7 2898090.2 1414310.8 6104255 13517053.8 35943660.2 8356814 1839235.5 6457421.9 35115315 13814717.3 2568995 12595752.6 1753143.1 25512715.8 3227886 3098865.1 2260560.8 0 0 2395731.7 16545389.9 10988309 2629577.7 1439625.5 16898713.9 3156606 3710386.6 12290233.2 22359738.6 405668.8 7466002.7 1576642.7 14963181.5 30899882.5 3455154.6 1382650 2393389.6 2769158.3 457252.1 341133.1 916688.5 3412920.2 547.3992_25.3 C09860;C09891;C09903 Cernuine;Oxolucidine B;Serratanine B;Spirolucidine 2M+Na;M+ACN+Na;M+ACN+Na Multiple NA;NA;NA 547.3992 25.3 4;4;4 547.3997_245.2 263439.7 676004.2 1904706.2 704226.8 1149862.8 547438.4 535479 446774.1 396307.1 726686.7 2490063.7 1060884.2 1125613.6 467429.7 816618 840921.1 1986460.1 1008213 521740.3 1940125 529934.4 628190.1 481273.1 829817.2 591575.1 857430.7 1141563.5 1268857.8 363326.3 1443827.3 970834.9 554766.1 452485.4 1530116.6 1056778.8 1605412.1 1828265.5 732879.2 1058930 1891906.6 1199752.8 688814.4 676599.7 793366 419087.3 714364.4 1008205.5 545417.4 1010204.4 0 0 0 0 0 1672013.1 1568262.2 909992.6 1125549.2 562632.5 702291.2 957008.6 499072.4 560144.5 1575549.3 831906.5 591332.9 600390.4 817849.9 501254.1 1719164.4 476734.4 615499.5 371777.3 854037.1 0 0 1088331.8 887090.1 678607.4 1294602.4 712870.4 568908 668424.6 3025425.2 942327.3 420946.6 442017.5 878369.7 360143.3 1067645.1 1113633.4 1146024.4 1692901.3 1126468.9 1266133 425250.1 349750.2 1208621.9 0 755170.3 0 758690.4 0 0 1133155.3 567016.6 978809.2 984200.8 1930360.3 994913.7 1154077.4 879336.5 625257.5 641083.6 487991 1047137.2 605648 1883627.3 1717078.2 388181 333356.8 900949.7 1079844.1 0 1066844 241691.4 294585.4 759045.9 911149.3 448355.7 1929154.1 1072377.5 1242709.6 816957.1 881090.4 1563006 1073774.9 1448901 364198 1260167.9 1306003 837771.9 867996.6 960326.3 43372.1 392700.9 0 0 886067.4 300929.5 0 686675.7 1043977.8 704094.4 403841.3 1523307.2 1460777.2 1075155.7 1044363.2 1255596.6 511654.4 233271 1200291.6 721621.8 677301.9 402537.2 774743 876336.4 427932.2 1150568.9 1637679.8 736846.9 811180 1069088.6 842893.5 0 2149026.4 361000.2 2360146.4 442462 514429.6 1481748.8 2088457.4 390051.5 923466.6 897645.1 729488.3 354169.2 1599537.6 1447435.8 330193.5 968648.8 1074141.9 1099028.2 470401.2 778732.6 0 1410717.1 1056395.4 1356639 0 0 1782735.9 954689.9 1971379 1596711.2 549497.1 1183126.5 704901.3 1106214.9 1185148.6 771164.4 1524915.8 1607829.1 310895.9 493707 128632.4 905592.4 2065405 0 275384.3 515001.7 0 0 641606.6 635003.5 791019.6 0 2022795.9 924755.9 784480.3 1531502.4 1503396.1 1220387.1 1062722.4 492143.2 900569.9 184312.1 828580.8 479793.2 888268 0 1227073.9 780060.8 575076.2 505478.4 947873.7 547.3997_245.2 C09860;C09891;C09903 Cernuine;Oxolucidine B;Serratanine B;Spirolucidine 2M+Na;M+ACN+Na;M+ACN+Na Multiple NA;NA;NA 547.3997 245.2 4;4;4 547.4354_26 3814041.1 0 0 0 3314136.3 15813739.6 17662537.2 9880010.6 14305906.2 24480528 6587056.1 9239107.1 1375722.1 878816.2 9644362.4 7712731.9 4008817.3 5216843.7 10256041.6 6165290.8 14269762.7 13237639.6 15945104.7 4309109.9 10038199.6 0 1744260 8352566.6 13662399.1 5364258.7 4416700.2 10480264.9 14267014.5 10105394.4 2254053.4 11343656.1 5347400.2 11035127.3 7689399 2755327.8 6359655.3 11705077.1 14783442 3424320.3 18397094.6 16314670.7 10029252.1 6364398.3 124043.3 0 0 2027112.1 0 0 8547755.4 6715803.9 5182160.6 6094349.3 5883078.7 7644932.7 2273584.1 8261988.3 8377582.7 7239779.2 3108633.8 13473395.8 21825340.5 8207260.1 9226841.9 5066711.1 6742987 4546664.1 14592768 4817980.4 0 0 1952835.2 16716651.8 11483260.8 12935648.9 5967072.2 9629099.1 5703670.7 9695403.3 19497676.1 21184035.6 21067257 0 6983250.6 3348815.6 5800156.1 6627468.7 4253409.4 4344473.1 12955804.3 12498964 19130219.1 2040268.7 0 0 0 0 0 12401707.8 13345216.9 7931003.3 3934506 5181287.4 8080397.6 15249572.5 5075155.7 6899308.7 7389130.7 6257597.2 11733927.8 5949778.6 14946099.6 5849729.7 6549597 25835662.5 4662560.1 8500408.2 8663156.2 0 17997432.9 5808265.2 7743480.2 5410414.7 6580848.5 10210177.1 2588647 19896760.4 5106207 9688258.4 3530113.3 10857236.1 3435916.2 0 22612564.2 6687250.4 12806142.9 10154035 4924015.7 2224241.7 17550317.5 5237611.9 0 0 3672441.4 2337307.7 8412519.6 0 14221076.1 0 11531874 3709705.6 4478868.4 6992551.7 6288749.6 4909504.1 8370778.7 19769221.1 5078163.2 9333033.8 3523528.4 8981992.9 20145399.5 6309046.2 20254568.3 4745804.8 6399401.1 7947319.5 8734767.4 6309753.4 0 4291791.8 8492514.8 2848466.4 7206418.8 11180504.2 25536322.7 4730515 6782430.4 7672482.1 7880692.9 6364914.7 10272058.4 7144073.3 0 6754640.5 13543056.2 2548056.2 19966192.8 8606094.1 14361723 8976064.2 0 3180489.5 3732241.8 858857 0 0 11032279.3 25411997.4 12556484.3 9407162.2 9314767.6 4977479.6 9237828.3 6254537 10691267.1 14705837.4 12663316.7 5976357.4 6536041.6 4902268.9 20400606.8 5388815.8 4414356.9 13435415 18139349.8 8391866 0 0 25358824.4 6533950.5 3744964.4 5671322.6 5036349.9 6967835.6 7353757.3 5587980.8 3424604.2 4268840.3 0 5651849.4 8185669.6 6929159.7 7059370.9 7016645.8 3414128 12079506.9 10561122.6 9516699.1 10424986.7 0 5980974.2 547.4354_26 C07556;C15879;C15903;C16277;C16279 Rocuronium;Hydroxyspirilloxanthin;Monodemethyl spirilloxanthin;Spheroidenone;Spheroiden-2-one;Rg-Keto I;Thiothece-474 M+NH4;M+H-2H2O;M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple InChIKey=YXRDKMPIGHSVRX-OOJCLDBCSA-N;NA;NA;NA;NA 547.4354 26 4;4;4;4;4 547.4722_27.3 5604096.6 2763503.3 1777421.2 5841772.7 3518524.7 279276.6 0 4999476.4 622272.2 2439703.1 0 0 2793365.8 0 6589324.6 3170211.5 3492650.4 3393901.4 0 5091055.1 3476457.6 0 0 2158414.6 3708207.8 21452156.4 6134456.6 0 0 2865626.4 4463630.2 8248230.8 1104477.3 0 0 0 5664492.4 3780776.4 3381138.2 5513706.3 0 1216544.2 6291481.7 6178278.6 1385500.8 1591761.5 7175278.6 4798861.9 7523924.8 10834812 7144285.2 4586152.9 0 21738193.8 0 3564380.5 0 0 0 4827205.5 4276786.7 3762881.4 0 3514960.2 4958268.4 0 1715676.7 2864068 2910510.4 0 4533111.3 3639354.6 0 0 0 0 3307064.6 0 5454153.6 2157189.6 0 1214230.7 0 5118518.9 0 2556040.2 1968499.7 0 10338699.4 4049335.3 0 0 3833981.6 0 4574070.5 7003300.9 8723777.8 5982798.5 2309557.4 3127361.5 2769.7 1153020.8 0 0 4223676.5 0 4800211.6 845491.3 6247793.1 2186325.7 2930219.4 8772231.6 7809879.3 0 0 488435.6 6241624.1 10021425.3 3582963.9 0 6063583.4 3266350.9 1540332.2 4920300.2 0 15651634.8 0 1064656.1 0 4277195.5 1750048.6 0 4618373.2 5901242.8 3677415.6 0 5317314.3 0 0 7162231.5 0 0 6663815 2814339.2 0 10820062.2 0 0 2065749.1 7121849.7 1168055.8 592979 0 0 0 0 6506234.6 4406737 3658501.2 8429310.4 0 0 0 0 0 0 0 3148568.3 0 11846290.2 0 0 0 1088528.5 2212987 0 4365103.4 5682834.8 0 0 0 0 4968130.7 0 4192078.5 0 758042.3 0 0 0 2190031.9 3113909.6 6383989.3 6591277.8 2835921.6 0 0 0 7956195.1 1785560.1 4213534.7 795312.5 0 0 0 0 0 2711241 0 0 15697778.7 3241162.1 656003.9 4236988.6 11698167.6 0 0 1420158.9 0 3548725.2 774355.6 4780951.7 861402.6 1343952.9 0 5700170.1 0 9644062.5 8052485.1 0 0 0 0 5169692.1 0 7197277.9 0 9085475.8 0 4412748.3 3449601.5 7419653.1 0 2722024.4 1113506.7 4536930.5 6683444.7 547.4722_27.3 - - - - - 547.4722 27.3 4 548.3008_25.2 62940220.1 36922783.9 12541502.4 12911300.2 37405484.8 49990022.3 48832484.1 55310110 55681734.6 44036488.7 40851329.1 40660372.6 47411369.3 53919945.1 48392595.7 41677325.6 55127824.6 51236808.7 32296294.9 74018412.1 45808582.6 48376776.9 54421115.7 31175666.8 100588445.2 13329418.4 15615791.1 60988712.2 41052396.9 59398779.4 55061719.8 53752378.1 37703904.9 44285466.8 54462442.9 51267725.2 68907682.4 48439958.4 56528703.8 72077422.6 31746445.4 49265078.3 48203863.3 57687821.5 44203547.8 52727574.8 40287840 39110227 12605642 17551996.2 25421703.5 28122545.7 24410141.8 17467961.8 62401292.1 44191823.8 43548126.5 42462511.2 36812479.8 64489697.5 47248629.1 74629263.1 60700206.7 48061219.1 56592520.6 57150423.8 41858016.8 64698216.7 38602948.6 71986202.4 63812548 55509444.7 44721268.9 53473883.1 13861747 26271811.1 45888695.3 31233901.2 64495221.9 41735129.7 55949652.7 49014444.7 72813046.3 39445153.3 34705452.6 56335712.6 56604793.3 53028311.2 74155242.2 48999568.3 51813149.5 38411212.9 60287246.2 48738235.2 36121895.9 43199268.9 40713540.9 0 8916149.8 48305976.7 30093360 13376705.3 20393961 61444550.3 48817703.4 51062167.3 60415928.8 40047127.3 56958641.7 92513597.9 59574026.6 54149476.5 62810602.8 72007612.9 40508054.5 47220770.9 34100461 51967544.4 47002647 51755524.5 56161716.8 44506055.6 43248518.9 10911320.3 42225870.1 31961921.6 45592106.9 72777207.7 41567819.8 40139104.6 42799237 29111622 38270288.5 54077313.7 49103406.8 52227727.7 54295371.2 15159233.2 72221771.2 41990593 77941660.7 39485401.6 50269642.9 43689250.6 38976027.9 48667662.3 13876368.4 40600550.9 22448945.1 26400593.1 7465710.2 16764107.8 44451238.3 59664008.6 28965030.8 76152264.9 35111370.3 82124551.1 37858787.6 52527198.6 43583937.1 59840769.2 59631486.3 53818514 47741900.8 79849825 54712776.7 39554825 47197204.4 60246214.6 47988862.1 37125382.9 48449326.7 8073796.7 14644969.1 33558708.3 71457173.7 47221865.3 48417396.2 62802030.2 61020918.5 46484274.1 60560091.8 37960059.9 57353726.4 43989959.6 55361106.7 39521126.1 66465631.8 46362504.1 36979498 62376511.4 46324617.6 42224453.8 58312654.3 43065847.3 27504951.5 16496452.2 35527997.3 41164260.8 8236149 7680224.3 38221502.5 51827874.8 58914302.3 36228895.2 40872040.4 70463463.6 41462155.5 35966571.9 72365309 39969281 39816209.4 76736389 36247241.7 49148902.5 32807922.8 42181025.2 76203092.8 60576943.8 64508850.9 45387330.3 0 0 48913553.2 54128651.8 44027704.6 37728018.4 55748750.2 47160977.1 65665275.4 58155271.2 40785230.1 54957751.3 37487947.6 60762792.7 35424717.1 59350717.7 68744669.4 50080189.4 50692160.3 33100771 72598558.2 17962269.2 13320212.6 21964984.9 30291870.7 548.3008_25.2 C10927;C12150;C19989 Cybutryne;Irgarol 1051;Stigmatellin Y;Taxine B 2M+ACN+H;M+ACN+Na;M+H-2H2O Multiple NA;NA;NA 548.3008 25.2 4;4;4 548.3115_41.5 0 9192007.2 33199318 28464800.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7879374.5 7596841.6 0 0 0 0 0 0 0 0 0 0 0 0 0 705755.8 0 0 0 0 0 0 1496358.5 13693732.3 16994785.9 14183038 10451641.4 7784872.2 0 0 0 0 3673131.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45695451.6 0 3017164.2 0 3131062.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4165175.4 7588224.7 7020525.8 15127538.5 14948323.6 21941446 9993403.2 0 0 0 3468058.9 6329405.1 0 0 0 0 3216264.2 4276448.3 4879036.9 0 0 0 5177683.7 0 0 0 2654234 10686171.3 0 0 0 0 2446279.1 0 0 2638901.5 6314128 0 0 0 3367111.8 0 3439452 0 0 0 0 2506954.9 2919169.5 0 20455775.3 40240189.2 16874193.2 9865821 27056656.1 36721790.2 0 0 0 0 1664427.9 0 5083979.8 2406469.3 4497497.1 0 0 0 0 0 0 0 0 0 2036845 0 0 7069398.1 22077654.1 0 0 0 0 0 0 3278385.9 0 0 0 0 0 0 0 2038792.8 2880047.2 2586183 0 0 0 0 27938791.8 0 15577673.2 10517996.3 31828434.9 7592134.3 0 0 0 3096063.4 0 3463782.6 0 0 0 0 3577727.1 0 0 0 0 0 0 5094979.5 0 2399119.8 19097681.9 43026411.4 0 2834377.9 2225489.7 2281748 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18370298.3 6894551.6 13139508.6 0 548.3115_41.5 C10927;C13764 Cybutryne;Irgarol 1051;Gallopamil 2M+ACN+H;M+ACN+Na Multiple NA;NA 548.3115 41.5 4;4 548.3599_39.7 10732823.7 8460257.8 11991408.8 16895255.6 8289564 6971516.2 10705568.2 16983146.6 8674079.3 5349847.6 7704089 0 9321291.8 8027935.6 7539108.4 11199637.8 7427624.5 10185937.5 10472793.4 11863104 5357448.1 0 0 11016896.4 11873874.9 13512510.9 13820401.7 0 5186013.3 8238973 9270908.3 16146595.5 9959281 5831948.4 11997869.5 8938876.7 11316581.6 10029851.6 15341798.2 13004534.7 7520626 8294265.7 8091668.4 9946571.6 7211604.1 9125290.4 13265845.8 11230906.6 12400498.4 18267485.4 11827552.3 8544134.4 15627455.5 15439617.9 12159221.9 8497038.7 0 7549587.3 7783050.7 0 13555681.6 10246419.1 8293496.3 11935124.3 13900612.5 9584998.1 9713518.7 7565989.1 8465071.3 8365812.9 9327302.9 11172462.9 6740428.9 6928072.4 24788043.9 13571053.2 9741341.7 7421187.1 13267323.5 8971893.8 11063192 8612813.2 9663706.1 8049876.2 10416755.9 8636385.6 10893789.8 9560337.9 8515575.8 6969684.7 12530217.1 10802477.1 0 5696686 7073755.3 14392361.1 11767961.5 9599981.2 12171892.7 10341552.8 8864670.4 12410888.8 11813323.2 9036345.6 9151761.6 9430490.4 8834479.6 10477606.9 7903953.3 0 10172494.8 12936371.4 9635123 10171480.7 9115619.6 9320356.9 10272073.4 9582248 10323816.9 7522698.6 8860845.1 10426135.2 12405479 10447112.9 8017668.3 10178291.6 19156627.9 0 8825179.6 9052745.8 9060791.8 8167512.8 11496637.3 14061959.5 8619935 8000627.6 8343838.4 27583202.8 8258957.2 10031237.3 8875499.6 10240480 13523221.2 9872975.5 9836094.8 11454161 13078567.3 11917431 10575880.4 7263880.8 15007667 0 0 8882712.5 0 12694901 8914699.3 6201382 5808323.9 11497017.9 6438113.1 6918196.8 0 0 12982729.3 13137247.6 0 9369353.6 8213830.7 7564002.9 5961372.5 0 11321718.3 11415599.5 11738299.2 9041865.5 11085878.7 16122250.8 8966300.2 11444087.3 9303412 10002122.5 8498036.7 8514589.3 0 8546318.3 15528486.3 7480764.5 9470057.2 11227160.9 9881050.5 8542480.7 11255946.1 11458860.7 12888513.2 10921038.3 19899548.1 7209296.4 10422361.6 9698827.7 13013953.8 10981936.3 9939669.9 9181680.9 11978795.2 11256158.4 7527860.4 9100117.1 10967813.5 9530613.9 10577528 9272484.4 8101606.6 11146483.3 0 0 10088222.9 6949914.6 0 11601766.3 11352052.9 8285780.1 9319424.7 0 7811934.9 14166249.4 8272261.9 9839645.1 21534996 10591780.7 6365544.3 9409811.9 0 7069188.5 480074.8 5224189.9 12852978.4 16210427.7 9713594.8 9074678.7 13226309 11791479.5 8971726.8 11296180.6 14859455.3 10311410.7 12118054.1 548.3599_39.7 C13931;C20009 JSTX-3;Joro spider toxin;Iriomoteolide 1a;Iriomoteolide-1a M+H-H2O;M+ACN+H Multiple NA;NA 548.3599 39.7 4;4 548.3706_39.1 14390138.1 17250078.8 16571580.4 17284971.8 5711490.9 11443672.9 19115004.5 14826021.4 13450973 5443092.1 10405189.1 26868778.3 4368759.6 6375471.9 6980824.3 10521994.4 7485125.6 5235115 8764684.3 20279989.9 15202600.6 21674515.5 12774606.1 5858717.2 15243875 11641068.6 15033806 20424808.4 21789689.5 9152937.3 10525779.8 15297187.3 9718790.7 8674535.2 14149490.1 3455016 13038332.9 12046170 14547078.3 14542257.3 19598218.7 15630560.8 12780339.5 13620093.4 8891028.8 11352262.3 9312014.1 15352286.7 15711416 16378680.8 21645026.7 23133604.9 9959786.5 22440410.1 14090282.2 19035953.7 20434408.3 13320808.7 6138216.2 16027214.5 9174026 9467303.9 12965439.3 8184752.6 14552886.3 6771980.1 13094559 11294545.3 10538450.5 19824059.1 15107990.4 10556921.5 6754902.4 9491049.3 10876309.2 13441336.6 13222591.7 8363983 4027818.5 10917672.7 19593869.1 6297481.1 17314036.9 8184962.2 12924401.6 21767384.3 12190896.6 6690339.5 23315479.5 5510742.4 14268086.3 15732390.8 22254783.8 9381099 10858141.3 15327059.5 5747547.8 17720255.2 17753913.6 13542457.2 15300179.8 13801815.2 18271299.2 11073955 9359424 26068098.5 5379542.8 6053495.7 17469327.5 16271520.3 13009702.4 10959706.7 14479417 9223602.9 10780292.8 7530966.2 8962640.2 15009028 10732559.6 20046842.8 16997366.8 14318328.3 12398270.9 18042368.7 11106077.9 14841238.5 0 22999437.3 7471099.5 8695441.8 8304759.9 12883800 11210844.6 10255477.6 8169065.2 9723758.3 4554059.6 4595257.5 14438635.4 12684892.8 25623097.6 14834358.4 11300544.2 19873569.4 7330439 8247771.5 16047481.2 16077277.5 15635410.7 15422527 11198834.7 15139817.2 13489450.8 9158591.3 7825388.6 12252309.9 8663616.2 9728952.2 6567945.8 12742873.9 13069816.4 32458914.7 21070406.8 15992077.6 9307680 21146567 8367131.3 16923725.7 30917560.4 13175511.6 14142478 15398408.6 6317311.4 18886972.5 19768998.6 12676600 11560384.9 9022811.3 9965805.5 6419893.9 16612445.9 10347940 16616913 19105318.1 19372893.1 10663278.6 11285110.5 11367097.3 9835778.6 12848912.3 12035970.1 6878245.8 9420999.9 12642572.4 11542883.8 8905808.5 16495977.3 14094049.5 15629893.6 17761358.8 16169657.4 17710593.8 10647840.3 19222372.5 6573887.8 7334738 5659844.5 12190124 11230721.1 4705153.5 18406969.7 11974308.2 11630679.4 15376587.2 17728060.4 10994688.8 8144522.6 6961200.6 17237708.9 8742804.7 13008108.1 5769480.7 16629292.7 15522899.1 20957057 14372221.8 22642435.4 6642549.2 9802428.9 18352447.3 15744005.7 17954305.1 17845040.1 13524694.1 0 6149683.6 9092342.3 19134467.1 7838517.7 4803235.2 15640464.1 12329215 9295605.8 15148350.3 21051280.3 26670563.3 14041476.3 548.3706_39.1 - - - - - 548.3706 39.1 4 548.4031_35.6 3763604.7 7699641.6 13572581.6 13772969.4 11751886.4 8314078.5 6280078.2 10116234.3 8279764.8 4810392.7 8899273.3 21932738.9 12325626.6 27230001.9 7627159.1 10681889.8 0 15748327.3 15556824 5573881.7 0 15435199.9 7333827.4 6730147.1 7201684.5 14495200.1 11782663.2 21945500.2 9425322.1 26356515.9 8381752 14278671.7 5527031.3 7683200 9040978.5 15747754.7 12584105.4 10524771.4 7672482.8 11375220.5 14938113.3 9109422.5 0 6813416.1 1622624.5 3116848.6 9267843.4 9936245.4 9948521.2 13239136.5 7298649.4 10638120.8 15435608.1 0 16140188.9 6492307.6 0 8969765.1 8110773.7 0 13999557.1 8319254.2 11960945.6 12732029.7 5858823.2 5956941.6 5126861.7 0 7711536 21072284.9 8590279.9 4132851.5 4960288.6 4093364.2 14180937.3 9604167.4 0 3789179 7283443.8 5679656.1 24786163 5857511.9 0 15345542.1 22576917.7 9073460.9 11381968.4 18725735.7 20971407 10267332.5 10250429.2 19345701.4 4201759.8 9042252.1 10790277.1 4878301.1 14794726.6 11595156.7 10622927.9 9593702 12279481 12923395.6 12866617.9 3246170.3 3584611.4 6676112.6 10834254.7 16821452.9 11814261.9 9775399.6 10112133.1 11656325.5 7811181 5591426.8 11849596.7 6575222.1 9110025.8 3776498.8 6049316.7 6849118.9 13696663.7 13156602.8 15096140.8 13663077.3 8261772.2 4601147.8 10567818.6 15089153.4 19313270.8 9662181.5 21335007.2 11488735.2 6888749.3 13245178.8 12234315.9 14617167.9 13780905.4 2069310.7 3226627.1 14793391.5 26319894.4 12482018.3 17049319.2 11076840.8 1943976.6 11662649 10317230.3 14203741.5 6547574.2 14065750.1 12640876.3 11698289.8 4842653.3 12003939.7 8948418.5 12973371.3 11920018.3 13200409.7 0 10357920.4 7647265.1 36291101.5 0 0 9339830.6 11649730.5 6160020.4 14027321.4 26908373.1 12010235.3 0 10103172.8 7050466.3 0 0 12896736.5 9439269.6 6005925.9 13465808.3 8914406.6 4328171.6 6366638.2 4965114.1 0 0 8635715.7 7301899.9 10034480.1 11741046.8 10038026.4 8920118.2 12999140.7 8544644.6 10464593.2 7312847.5 7194024.3 9057839.6 0 17272963 18418561.2 8253135.6 8391173.6 9511644.6 19931039.5 16739512.7 8612843.7 4429856.7 22725849.7 5692505.3 7576186.6 25554083.2 7898475 10703509.9 19639429.4 4187238.9 7418987 8087103.7 4348014.1 0 8090256.4 9358710.3 5929602.7 0 12063296.1 21695528.3 13957410 10951935 4327551.6 14824229.9 6103152.5 6406016.8 0 4425722.8 14114452.5 12900397 9426118.4 9587561.5 19529082.9 11344199.6 5690667.6 8245339.2 10446224.7 9508988.3 10935968.3 0 0 13087296.2 548.4031_35.6 C14758 ICI 164384;N-n-Butyl-N-methyl-11-317beta-dihydroxyestra-135(10)-trien-7alpha-ylundecanamide M+Na Unique NA 548.4031 35.6 4 548.4385_25.7 0 0 0 0 0 6081951.7 7533559.5 3302936.2 4183592.2 8912187.9 2720227.2 2829066 0 0 3182203.1 2084824.6 996045.2 0 1573745.7 1484144.9 0 4870925.9 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549.0092_65.1 C03126 L-Iduronate 2-sulfate 2M+H Unique NA 549.0092 65.1 4 549.1114_69.4 694223 0 0 1615098.2 451007.7 719122.9 0 0 114289.4 0 1667051.6 0 0 0 1002615.7 0 142678.6 0 149934.9 453235 353821.2 1776484.6 237443.7 0 1350205.7 0 0 0 2420078.1 644346.5 428639 567150.3 755755.4 0 0 0 0 0 478831.5 152455.2 1270332.6 0 1227613.2 1184096 496969.6 1767249.9 1574987.3 1167960.5 0 0 837054.8 0 0 0 0 1148046.7 3223986.3 976361.1 642379.9 1390523.9 988098.9 1254176.3 1741226.8 0 429670.3 1607351.7 248703.1 149960.1 1649522.8 1317292.4 694793 227237.7 565577.8 615173.2 0 0 91545.6 1081466.5 932729.4 2088961.8 0 1910043.3 1400243.3 0 681145.2 121328.1 508977.6 554321.4 0 0 648407.3 0 280737.1 389045.6 856586.9 0 0 0 0 0 276561.2 0 0 0 479389.5 1294917.1 2255243.2 0 0 2143724.3 893303.3 0 1746560.3 272973.9 308227.1 741584.1 0 0 0 848159 0 0 377022.1 0 1615265.7 23592.8 1972301.7 488343.6 0 0 191500.2 0 705415.5 0 769987.5 0 0 0 895682.6 122684.3 0 831072.4 355749.3 369222.9 0 1859771.5 449324.7 0 0 0 266805.3 0 0 0 2491503.5 0 995480.9 0 0 0 582282.2 0 0 509788.3 0 492316.2 768225.7 1084294.8 3273137 691243.4 0 0 0 0 0 380221.7 421114.1 0 0 574435.7 1302908.1 0 503920.8 0 0 0 0 769709.3 0 891103 0 0 976246.2 0 0 260529.4 0 0 0 0 0 0 0 0 0 0 0 900020 988426.9 0 0 0 910576 2157701.8 829704.4 1654780.1 1757589.6 0 411705 0 3075250.7 590786.5 0 0 639437.1 827397.2 59590.4 0 769480.3 0 593090.4 0 431058.5 559088.2 0 385108 0 0 0 704436.7 198474.4 611676.7 0 0 0 0 0 549.1114_69.4 C11462 3-Hydroxy-L-tyrosyl-AMP;34-Dihydroxy-L-phenylalanyl-AMP M+Na Unique NA 549.1114 69.4 4 549.3028_25.3 20740252.2 13280020.4 4458363 2839962 11933141 17010034.8 17779577.2 19052914.2 19699744.2 14188084.8 12569674.8 12406731.2 15568258.4 17427575.1 15212586 15014200.4 22504576.1 17764683.2 10932390.9 25758061.8 14122901.7 14146903 18836349.3 10586936.3 36913929.2 0 0 21652343.1 12523918.3 19362237.7 18640961.3 17482702.2 12911700.8 13492874.3 16960035.1 16977320.2 22895264.2 15666457.5 18901026.4 23790677.3 11906610 16036096.4 15065761.4 19452941.5 13778666.1 19447281.5 14061083.2 13309505.4 6773032.7 5177382.2 9607705.5 15325325 6945169.2 6455741.9 21804000.4 14544642.9 13761019.7 16068658.9 12205672 22702528.6 15892257.1 25955612.2 19503685 16134505.4 20085824 18722182.1 15445932.3 22745443.4 12697261.2 24010718.8 23000419.7 17521418.5 15585576.8 18697358.8 1184663.5 4581572.8 14996877 10407099.5 21855714 13354481.9 17069946 16872273.2 24460790.7 14788596 13243092.3 20896208.1 20160014.6 18193440.5 23433218.3 17459996.2 18163685 12850039.5 20133399.6 17170951.1 12432443.4 14712989.5 14150792.3 13137832 328506.8 17948098.8 10585447.7 6605651 5402147.4 20722746.6 16255009.5 17695047.4 20028577.4 13350487.5 17232504.4 29459759.5 20717915.8 18826634 21973952 25981302.2 12883484.5 15554376.4 12525106.4 16878635 15443000.9 17909046.1 19696364.7 15749658.7 14295301.7 3175094.2 13177737.5 11221758.8 15320926 28352912.5 13807692.6 12351166.5 15271913.1 9189287.1 12415710.7 16519191.4 16330291.3 17704086.8 18137956.1 7363718 24774583.5 14424383.8 26578543.5 13971288.1 18928801.7 14784623.8 13197961.3 15520094.1 0 0 6336496.5 7306198.5 0 3501817.3 15555636.5 20089934.9 9746247.6 26467452.5 10828313.2 29561057.8 12813207.8 17245043.1 14603353.7 18986314.8 20147746 17518937.5 16244810.5 29544469.5 16485737.4 12963521.5 15456301.1 21651315.8 15674546.4 12846588.2 16950839 4970409.9 10254879.8 11482917.5 23798812.5 15481762.6 16413019.5 21676677.4 21612044.9 13286388.3 20323880.9 11860302.1 17803920.8 14805416.2 17761870.6 13794138.1 21839579.4 13423133.7 13417025.6 22204413.9 15197870 13881289.4 19874001.8 12640592.5 4544133.6 23595872.3 10933593.4 14493364.7 2960361.5 3933441.8 13144670.1 17762669.3 19674713.2 11411427.7 18369962.8 24649775.7 14687122.3 12725342.6 25056341.5 13227468.2 13092584.5 26814754.6 12330497.2 16313942.2 9858761 13065588.4 25251103.4 21452784.8 23500138.4 14157469 0 0 16032455.9 17081407.3 14088901.9 12355298.3 21376488.1 14845109.3 21741312.8 20658435.7 14748111 17764548.3 0 21149052.7 13247472.3 20753779 22616262.4 15760562.1 18265851.2 11285149.6 23695035.9 0 4538834.4 7167414.5 10459417.7 549.3028_25.3 C08859 Cymarin;Strophanthidin 3-O-beta-D-cymaroside M+H Unique NA 549.3028 25.3 3 549.3737_39.3 3406019.7 5287280.1 15872636.1 7027080.6 0 0 3071030.5 3936165.5 3481350.6 2413509.3 0 3685304.3 3287832.5 0 0 3493545.2 5587519.2 0 15531306.3 0 3797656.7 0 3403992.3 1989120 3810737 15583990.3 7285788.1 3368578.9 4232457.7 3704728.2 0 2243841.3 4482415.5 0 4112287.4 0 5774196.1 0 4473727.7 0 4010954.4 3186266.9 0 3717408.7 2633079.7 4034935 0 8240608.7 6946724.1 7261302 0 14692598.5 7232919 7887140.3 4912165 4478222.8 1678123.6 0 3857790.2 4381558.4 4911739.6 3856357.4 4628589.7 0 0 0 5114822.5 1385811.3 3100676.3 1684136.1 0 4261910.9 2602001.8 3089386 8476067.6 6988308.3 8948637.1 3012978.6 3864007.7 0 1490258.3 0 0 3305742.4 0 4712922.6 0 0 0 0 5313707 2270810.3 3992008.2 3063951.2 3705757.7 0 4789465.5 6583578.9 19017430.7 4264106.1 14924302.1 7168614.7 7340037.4 0 5647840.6 0 0 4538602.4 3945022.9 0 0 3182503.3 2683669.7 4449152.1 5148616.5 3188038.7 0 4866713.8 5339803.8 3649112 2620468.9 0 5002911.5 7741473.1 0 4005641.8 5330409.3 2619550.2 2890931.9 0 2545927.6 0 3209188.7 3987064.5 3672061.1 6572825.5 2639879.1 0 2437330 0 2424413.7 0 2988558.2 3584323.9 0 4155041.5 6975192.5 18773163.2 13721012.4 0 11199341.7 10274566.6 4076097.4 2902378.6 0 4035530.1 4187604.9 3628306.8 2392824.8 4591674.5 1499965.2 3714906.8 2137815.3 3111740.1 0 0 2825686.4 1558980.1 4406310.2 3170983.2 1690654.6 0 0 9835024.2 11510720.8 10574541 6931411 3879406.2 1978408.8 0 6073461.8 0 5473716.3 6768208.6 0 2354510.8 5997348.1 12002170.7 2451396.2 3194309.2 0 0 3844958 0 0 1710549.9 9146418.2 0 4172179 0 9008283.1 8237788.9 0 5122825.8 3826174 4320999.6 0 0 0 1078807.7 2900234.9 0 2768169.1 2425513.9 4286606.1 2784192.2 2289939.1 1684414 0 0 0 0 10386126.7 17883555 7351579.5 6150117 3069453.4 2450190.8 3721959.8 0 0 4716615 3967998.1 487849.6 0 3572260.8 3675531.5 8025148.4 4302201.5 0 4761650.5 0 7963516.8 8005988.2 8759452.2 3752367.5 2535480.5 549.3737_39.3 C18043 Cholesterol sulfate;Cholest-5-en-3beta-ol sulfate M+2ACN+H Unique InChIKey=BHYOQNUELFTYRT-DPAQBDIFSA-N 549.3737 39.3 4 549.4076_29 15332266.6 23869863.2 0 0 17465970.7 34940960.2 21866026.4 19412868.7 23385586 0 32622055.9 22783479.7 12686989.6 26298555.3 38351571 20090575 10701234.7 31294942 18323801 39219107.2 28184222 31067672.3 19059593.8 11307557.6 19848167.7 0 0 0 26237076.1 16031318.9 26893753.3 23604745.9 0 28447330.3 29382013.1 0 12375219.4 16721225.5 23627725.6 29098481.5 16919780.6 31192891.5 32888510.1 33864769.7 9040253.8 34597863.4 27195995 37401563.8 8843446.9 0 39736572 10345537.6 0 12495017.3 18239869.5 20849486.4 13943462.1 17546326.3 17142886.5 12935502.3 20520724.4 10530722.7 17491467.7 30804957.6 35361830.6 22828397.8 38144839.2 19064138.4 23837510.1 31506770.4 24769360.7 11950006.4 10355617.9 35126131.2 0 0 13038909 17131768.8 16529641.4 34013166.5 22370587.4 27924410.7 28341388.2 31580361.3 23574396.8 39566730.3 36655995.6 27331225.4 28384320.5 29249955.7 33051982.2 21484189.6 28654473.3 30887668.1 27224541.4 31854557.3 30402573.2 0 0 28950945.8 0 0 0 21071663.6 23874511.2 27376305.3 16972747.6 33642752 32547062.5 25094437.2 25783312.1 25087236.6 18248711.3 22063994.9 17674812.7 18946660.9 22284846.4 20556702.7 41230296.6 20389903.5 12483097.8 31327858.7 23882175.2 10818604.9 24648841.5 42849946 23255448.3 16780093.1 10471182.3 28965592.4 29038276.4 38680504.8 33444736 28463222.4 29006313.3 16621922 12774295.8 0 21156084 46430096.1 17703872 32076820.8 8511705.8 23744810.7 26188976.5 25783129.6 0 0 0 43825685.6 0 0 15587466.7 19467357.5 25362596 22665761.5 29360784.9 13853503.2 9577166.3 27343852 15847370.7 14103756.1 26969144.9 25700391.9 34530638.8 55407764.4 32059069.8 25227061.6 13184263.6 27303971.3 27720920.9 26805544 17537564.4 0 0 8839233.1 0 18415830.6 24425777.3 18952804.5 20685032 36554404 21770133.1 17204888.6 20905295.1 21806979.7 20293215.6 31883082.5 25376009.5 33428178.5 21761858.1 20223577.5 26023878.7 24765974.2 35100339.5 18785456.2 0 0 23823932.5 35721935.5 0 0 23732297.1 33985840.1 15170252.9 20639435.7 21128741.8 21293046.4 30644782.6 11114045.5 24208324 41870189.9 28516567.1 12915285.7 24394819.7 34710980.7 26915672.5 16928882.9 26768174.3 18982320.6 44728514.6 20834398.4 0 0 31162666.2 0 29873153.8 24191429.9 14765345.1 33678522.5 20305810.6 18116618.6 21988475.4 17472542.6 0 39858013.8 17439335.2 14615385.2 19854078.2 25312099.6 27451771.1 35838295.3 14812355.4 0 0 33776944.8 16722944.6 549.4076_29 C08593;C15965;C15966;C19920 Eschscholtzxanthin;3-Hydroxyechinenone;3-Hydroxyechinenone;Diatoxanthin;all-trans-Diatoxanthin M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O Multiple NA;NA;NA;NA 549.4076 29 2;2;2;2 549.4517_26.1 4105143.3 0 0 0 3928157.5 15906608.1 10070138.8 8192754.1 12666952.3 27691262.6 0 0 0 0 0 0 1796973.1 0 10822319.7 0 11805502 11164829.2 10013812.7 1796095.9 10304713.6 0 0 8009655.9 12632531.7 4240594.8 0 8816398.7 11854914.2 8734216.2 0 15949784.1 14607560.1 13466009.5 11066413.9 0 7636786 9918113.1 19094757.2 0 20718289.4 13363176.2 14611216.7 0 0 0 0 2531433.7 0 0 7418196.6 7030044.5 6782593.1 0 6507081.2 12719113.1 0 10912758.7 8042313.4 0 0 12349742.9 15691460.3 10809965 11653625.1 0 8022915 19224852.5 12040749.9 0 0 0 2797114.3 14164429.5 25386263.7 13496474.5 6315304 8031839.5 0 10257439.3 10960648.7 11072302.2 11993035.1 0 8548215.2 5253721.4 0 5998817.4 4629277.4 0 11058469.8 21428390.9 24563764.9 0 0 0 0 0 0 9093759.5 22686302.3 14371971.4 0 0 10953790.1 12647912.8 20192018.3 7853203.3 8023027.2 0 9714134.9 4316228 13052673.9 0 0 23284367 5536309.6 8536706 11548641.1 0 13733664.2 9218534.1 6202349 7494019 6747497 12136932.1 0 17448182.5 7531706.8 12814735.7 5261846.2 9009710.7 2547217.4 0 20181465.8 10714127.2 12741183.5 7680474.9 4751950.5 3127959.2 17179118.8 4752508 0 0 14937050.9 0 0 0 13959905.6 0 5505228.3 0 0 13648879.7 8650080 7548352.1 10544232.5 10047073.6 7434845.9 9777093.3 0 0 0 8134407.3 25449181 5936866 7766181.4 8027491.9 9540636.8 12065539.5 0 5746470.7 10992241.6 6259136.1 8617167.6 9342510.4 31628266.2 0 6961921.7 8331133.5 9487479.8 6293773.7 0 0 0 7837428.4 8410207.2 0 20948855.4 13059224.1 0 9079215.7 0 0 0 0 0 0 10949271.8 24712039.9 10757152.4 8930708.1 9470918.4 12430511.8 0 6982283.5 7848206.3 0 12938290 8110456 7635493 5802125.3 16609881.1 0 5583400.9 14483217 15650147.4 8417396.5 0 0 27470613.2 16164310.3 0 9140066.3 9224914.8 8165720.3 0 10289817.3 4985076.7 5755651 0 5791435.4 6859417.3 8095870.7 0 7396283.4 0 22896999.6 9006466.7 0 0 0 7082250.3 549.4517_26.1 C15878 Rhodovibrin M+H-2H2O Unique NA 549.4517 26.1 4 549.4879_28.2 0 4905492.6 15691928.3 8624734.4 4702754.3 0 0 6402619.8 0 0 0 0 2563317 0 0 0 2207892 0 0 0 0 0 0 0 0 11873239.5 12780227.6 0 0 674177.1 0 6186702.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12352292.6 13382231 9633074 1516819.4 6366658.6 0 0 0 0 0 0 0 0 0 1960175.2 0 0 0 0 0 0 0 6488325.1 0 0 0 15340165 0 8349613.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1727921.9 0 4641515.2 0 0 9494494.5 12589117.8 7623662.9 0 12284597.2 12157734.4 0 0 0 0 0 3274416.7 0 0 7110673.6 0 0 0 0 0 0 0 0 4030391.8 0 0 14159738.3 0 0 0 0 5773377.7 0 0 0 0 4666594.2 0 0 3317681.2 0 0 0 0 0 6050833.9 0 0 6718422.7 0 0 0 5889040.3 0 8275535.2 0 0 0 0 0 0 3662454.2 2648079.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15661449.4 0 0 3225704.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9787107 7400912.3 9109853.3 7503695 0 0 0 0 0 0 0 0 0 0 0 0 8174443.6 0 0 0 0 0 0 0 4214145.5 0 0 21449976.6 0 7654372.4 4604304.6 0 0 0 1012678.4 4645332.8 0 1846375.6 0 6192253.2 0 0 0 0 0 12515509.3 8851200.5 8063135.4 6418055.1 549.4879_28.2 - - - - - 549.4879 28.2 4 549.7863_67.2 0 2910833.7 1691726.9 1768946.7 989565.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1715678.2 2414992.7 0 0 0 0 0 0 1497824.7 0 0 8118029.5 0 0 2057216.9 0 0 0 0 0 0 0 2375342.3 1416772.9 1641774.2 3037988.6 5281140.3 5518641.5 4809126.6 0 0 0 0 0 0 0 0 0 23325.2 0 0 0 0 0 0 0 0 0 0 1839058 3229223.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1936484.6 0 1321391.6 2116680.3 1685503.9 3603186.2 2612886.1 3483501 4295055 0 0 0 0 0 1871982.2 0 0 0 0 1337756.6 0 0 0 0 0 0 0 0 0 2206745.9 0 0 0 0 0 0 0 0 0 0 0 0 2511870 0 2002439 1122463.9 0 288509.7 3490478.8 0 1002942.3 0 3403480.4 5260768.2 8121161.1 5355598.4 4027902.1 0 0 0 1148549.8 0 750065.9 0 0 6437537.6 0 0 0 0 0 0 0 0 0 464042.6 0 0 0 3977900.7 1459841.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1932693.2 0 1643966.3 3105071.6 1363437.7 1550823 0 0 0 0 0 0 0 0 0 5027824 0 0 5350615 0 0 0 0 0 0 0 2871996.4 3174156.1 0 0 0 0 0 0 0 0 3287129.7 0 0 0 0 0 0 0 0 0 0 1931548.9 1221834.6 2320551.3 349617 549.7863_67.2 - - - - - 549.7863 67.2 4 549.8829_48.3 0 689177.1 784586.5 1076744.4 705820 987250.7 1023533.5 1656351.7 801152.3 225198.6 696976.9 553598.3 551641.5 1978924.6 420652.5 1524700 1127930 520188.5 973293.7 881906.3 566698 1250227.4 2119066.8 2021984.3 684423.9 905846.4 911301.1 517557.1 5109087.4 394068.1 1970107.4 149855.1 2368288.1 602961.3 0 486000.6 3242984.5 3155061 2048424.2 0 188211.1 0 262516.1 0 224739.2 396991.7 6090703.9 3217142 2741775.9 3013207.4 0 0 0 0 272981.9 373414.6 3219533.5 0 302693.6 171541.5 0 0 0 243815.5 0 0 2165392.4 7597720.4 177910.9 5618421.7 0 0 3599043.5 322328.7 257619 0 0 1291383.6 0 0 214655 0 0 369298.9 535996.2 0 329820.6 0 0 458357 0 205253.2 425587.5 686811.4 1981488.4 232948.7 0 364643.5 895449.1 0 167557.6 0 0 4627066.5 0 180537.9 7893738.4 0 0 0 0 0 0 203617.5 0 250520.7 0 5878810.9 544360.1 242300.3 0 0 2416125.8 272584.7 0 878811.2 0 0 2377595.3 150038.6 335524.5 0 0 0 305570.6 0 207306.4 0 938791.3 0 0 0 0 0 1551151 0 0 0 0 5048880.7 1555071.2 910961.8 0 0 0 437652.9 1830747.5 0 0 0 790871.3 0 331144.4 264886.2 0 0 1351108 3506162.5 0 860580.2 0 0 9445885.1 1410581.7 689842 0 0 0 0 269079.5 0 0 0 0 0 265353.2 0 319076 0 0 0 0 0 0 0 0 330940.2 269859.2 0 0 0 1197653.9 0 0 0 0 0 0 0 975042.6 1670754.6 0 0 4756746.7 0 407807 0 0 410044.5 0 0 0 0 0 0 0 0 0 456148 0 1592407.6 490872.1 406145 404769.5 0 1222316.4 9182091.7 0 0 0 0 0 0 0 783099.5 436849 0 549.8829_48.3 - - - - - 549.8829 48.3 4 550.2891_44.9 20276951.5 27932776.3 22920704.4 22476968.1 25734000.9 22818969.6 22904097.7 46686718.6 34571712.2 24778917.1 23387241.8 29039963.7 21917982.2 24292530.9 26844120.5 32267884.8 38992792.1 30388330.8 27432937.6 29812992.6 26209963.4 26492912.3 18149755.8 35654903.5 48402632.1 29017076.4 28965057.2 36766475.6 30786314.8 13759674.7 42054676.1 42089607.4 29141280.5 25068710.5 47943284.1 26393479.1 35574679.2 33640381.2 40280482.1 12577630.4 31231295.7 22153493.8 33344434.2 38399391.2 31043669.1 23491477.6 38296023.4 25939052 24589741.8 24356330.5 41593767.1 40157762.6 42115307.6 40448442.5 25184806.2 25812297.1 30601107.4 17466967.5 18138168.8 29403542.6 29960745.4 10172355.7 27650078.6 32429885.2 31729276.5 31953890.9 36506026.4 19982434.4 22111290.2 23561584.4 23102344.6 39102444.8 32435389.9 33569940.3 38604086.2 34127668.6 32355892 32971775.8 37762241.6 28699110.7 40420152.8 18014899.7 38761108.9 24140233.3 30063891.4 42303506.6 30083198.2 28138535.7 20943444.5 23618987.5 38940089.7 38553481.8 33398781.9 31599859.1 20383548.1 37525614.3 11420171.1 26785791.8 26995990.2 49679124.2 36983345.9 25526167 29627051.5 22747399.2 23950125.9 27688677.2 36740079.8 31259175.3 27393025 23222258.2 21285304 25876588 33366722.6 38263502.9 30128636.6 24243844.9 33591239.5 27392237.4 17936445.8 30706902.4 19188886.5 37351332.3 38513397.9 27795503.9 33122879.4 24028494.5 53695001.9 39183790.7 27987940.9 30557461.9 29392559 29351329.9 45376316 28877103.9 27223512.5 9694038.4 33940335 0 29635318.5 26511143.6 32863981.2 33442821.8 30190146.7 16534255.3 22768153.8 30049232.6 42900190.6 39350373.3 51373229.7 30544060.5 24811859.2 16176655.4 31422161.1 33942156.8 27989550.1 26662337.4 24091746.2 16779084.4 23606728.6 42730474.5 35025306.3 21492077.7 20759268.4 28893948.7 46130249.6 56910739.2 19532359.1 19648254.1 29159840.2 25829960.7 22149010.6 27033627.9 35246595.1 32250077.6 20341915 32921220 20239920.4 41712449.6 40657792.2 46487378.2 32017221.6 34793215.8 27651918.8 31099108.8 37980116.4 26238054.8 44194595.9 32690662.9 39069412.9 31202698.3 29417193.6 19509393.1 30561169.1 29826452.9 30778088.2 32758759.6 34201760.5 32721183.2 32372013.3 43339170.2 28964337.2 26371822.4 24537637 18965235 31450863.8 25642570.6 29700864.9 33723600.2 23352276.6 26333766.2 43037294.3 33571918.6 35740835.6 16769084.4 28186711.5 35805605.6 23244717.7 24710212.7 43797289.6 36123466 12847806.3 30136070 31424584.8 34533857.3 12815431.9 36258102.9 29725906 29590301.7 25734989.9 34300128.8 20583536.2 40170401 29616878.4 27320318.8 0 41634960.6 32590752.5 40167271.3 27584428 30816260.1 58070954.2 25750626.5 20233017 26715417 24618452 29587722 25705853.2 550.2891_44.9 C03755;C07890 3-Deoxydihydrostreptomycin;Midodrine M+H-H2O;2M+ACN+H Multiple NA;InChIKey=PTKSEFOSCHHMPD-UHFFFAOYSA-N 550.2891 44.9 4;4 550.3074_25.7 4319935.7 0 0 0 0 0 1604406.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7947906.4 0 0 0 0 0 2355123.7 0 0 0 0 0 2637913.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3438607 0 0 9961881.7 0 0 4203988.1 4563302.2 3184827 0 0 0 1382831.9 2370626.4 0 3682139.5 2647942 0 0 0 0 0 0 0 0 0 0 9680985.3 0 0 0 0 2201825.1 2687280 2719081.3 0 0 0 2997733.1 0 1528597.7 0 11072139.7 0 0 0 0 0 0 3104114.7 0 0 0 0 0 5136326 0 2537439.8 0 3740845.8 0 2288520.1 0 0 5839094.2 0 2572834.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3166206.9 0 0 0 0 4156060.5 0 0 14323279 0 0 0 0 0 0 0 0 0 3628449.4 1374265.3 3771185.4 0 13219167.7 1935155.7 0 0 0 3357900.4 0 0 0 0 0 0 3922887.6 0 0 0 0 0 1998137.1 4069036.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3923618.1 1629098.7 0 0 0 0 0 0 0 0 0 0 1189235.3 3625682.4 0 0 0 1824412.6 0 0 0 0 5106386 0 0 0 0 5570917.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3513946.5 0 0 0 5267349.8 0 0 0 0 550.3074_25.7 C07257;C15684 Nelfinavir;Mycinamicin VIII M+H-H2O;M+2Na-H Multiple InChIKey=QAGYKUNXZHXKMR-HKWSIXNMSA-N;NA 550.3074 25.7 4;4 550.3855_38.9 11373960.2 20118789.7 21568247.7 23071091.5 6540664.7 15589443.3 16164850.4 8957349.5 14595512.8 26909331.4 27739242.2 8298374.7 4793171.9 14241168.5 6858188.6 8715793.5 6854085.5 11456656 17365305.4 4871235.4 11300109.1 20074348.3 19377853.5 23708387 8511528.3 24581315.3 23760366 15386382.5 24273113 21418439.4 6490448.6 10512962.2 30074346.4 8641783.1 12241548.3 31380297.8 29318998.3 10378059.9 9606169.7 9783323 17386870.8 15536952.3 11584202.1 10135163.4 17275843.2 13708661.6 7863229.1 13564291.4 22981018.2 22841806.1 39265246.3 34642967.1 24311464.3 25818021 12076590 15123223 12509551.4 16169813.9 7106723.7 6491376.8 9573826.2 8576764.1 14816976.9 14261841.3 10558198.2 14119457.3 12602494.3 10410275.1 13414659.6 8300571.1 7199033.5 8880325.4 13439918.2 12523916.8 27080411.2 26978348 11153995.7 11645400.3 13437819.7 16693455 43433177.3 14577322.9 11760972.5 8800142.6 19172350.5 10849546.1 19264617.2 17711893.2 12191855.6 9313130.4 13014789.3 19814038.5 9627127.1 13040856.1 4447914.1 14776541.1 17500188.3 27285243.1 26760276.8 27817211.8 30075952.9 28707559.4 28562922.9 17598061.9 13366840.3 23407864.4 9279445.3 8806578 10886605.7 16045828.8 5624752.8 9091753 5754638.6 11836673 20327583.1 13195388.8 9580762.6 9346669.9 8780785.1 10002370.6 11096572.9 22069516.5 16547379.5 30864257.6 15002200.3 19495650.3 13242813.3 11457419.8 15171159.4 20558584.4 12968069.4 30002454.7 11043140.7 12856297.8 15338156.2 13717450.9 4573977.3 5624879.9 8036574.1 12613367.5 7950530.5 12282222.6 18856751.5 9892661.8 12765188.9 12211182.8 27264483 26369591 35215431 29267395.4 24551840.8 26556142.9 11564912 9110435.4 4548174.7 7893900.2 21124519 8796073.2 12633416.5 8903352.8 15543126.7 15660074.9 18717490.6 7327799.2 10445317.3 13881579.9 14987322.8 10610157.2 8477962.4 13811824.4 9681165.4 18472809.5 19425013.9 25873678.4 28596418.8 35831068.4 18247952.4 10431800.6 23416281.6 17139541.5 8036501.5 10990168.9 7298141.1 16558422.4 14412486.6 7124640 11921257.5 17651414 9530339.7 8575135.1 10833481.2 9581156.9 10897902.1 16903390.7 18765540.7 10805910.5 25129051.3 26420297.3 40574312.8 25128932.4 27097810.4 24768387.2 15369913.3 14254052.3 10095852.1 14475324.6 13100858.6 13990556.2 10257908.7 18387301.2 21282846.6 16112611 19734683.8 14906438.9 6275958.8 6861182.4 5695473.2 10685648.3 12154605.3 5933248.1 14911864.2 11541815.9 25190154.2 24735652.9 8074521.9 10991774.9 45566087 8193704.4 8465404.7 14087979.1 8757442.6 16010999.1 14050236.1 6639126.1 15051943.6 7045073.3 15545628.7 12787090.6 28156542.3 12510681.4 9426114.4 14507004.5 12668982.4 25615292.2 25505192.9 31961176.6 21585023.4 550.3855_38.9 C14135 44-Methylenebis(NN-dimethylaniline);Michlers base 2M+ACN+H Unique NA 550.3855 38.9 4 550.4121_27.2 4939112.9 0 0 0 0 18221093.8 8929978.8 8130440.9 11385591.9 0 0 19231762.7 6804171.2 7347840.8 19525432.9 0 5973331.6 7682395.3 34591510 10286289.7 21809340.6 12650343.4 9014798.7 0 10166398.6 0 0 0 9290213.5 0 6101135.1 8836532.9 0 13886319.8 8025568.3 0 0 0 20806464.7 13292786.4 8987281.2 11785387.7 16946606.1 10519554.5 0 16850483.2 14047637.3 13449353.4 0 0 0 0 0 0 4596270.3 0 0 4621022.9 7598400.8 8994530.2 19694851.9 11198796.2 9805829.3 6987555.6 13265639.4 13605612.7 17775732.5 7018715.6 11233634.2 12587737.2 24587774.9 23110414.6 0 9859876.8 0 0 0 0 0 10023446.4 0 9407938.2 5499301.4 11191300.4 10733259.9 22914179.2 9090738.7 7074870 8229727 10810037 9949159.4 25960489.4 8804234.1 0 29123973 14197125.3 15201427.9 0 0 0 0 0 0 5313469.9 0 9174973.8 7469928.6 26958704.8 18308596.9 8768738.9 11727521.2 23756930.9 19245624.5 8655511.5 0 10914807.2 13582780.4 6404183.1 14046063.8 10258001.3 0 11671767.8 6881453.2 0 9368860.8 15173775.6 10724993.6 13943667.9 5205543.3 8038224 12979337.7 20488978.9 17137467.2 16525599.9 12481656.5 19637844.6 9138765.5 0 0 16587925.3 5175909.6 15537954.7 0 7059248.2 0 9596200.7 0 0 35331959.7 0 0 0 20957535.8 19008517 10641613.2 15602903.8 7000431.1 4289877.8 0 7386745.8 0 5270595.5 0 12619587.2 26897222.2 21928412.2 9651797.2 7814521.6 0 8381377.1 9106787.9 6855001.7 14186533.1 0 0 0 1278204.3 12436661.3 14320982.3 11365554.7 12434298.3 22358698 15340799.9 22307929.4 0 10919055.6 20765157.7 12359990.2 18935336.9 19697892.9 8881162.7 4589111.9 18988802.2 4353554.3 17540167 4332272.1 0 0 0 0 0 0 10516013.1 18703115.5 0 9453370.5 7752800.9 6934006.8 10703373 0 10516181.5 9972874.6 14986527.2 4270572.2 12282346.2 19355446.6 17473844.7 5304834.9 14635113 29901485.3 7192869.7 12907738.8 0 0 18795824.1 0 0 17893661.8 7114686 31427166.1 12567969.4 8591146.3 12490174 6383454.4 0 20502860.5 7401380.3 8886191.5 21853507.4 6954627.2 14344757.7 8310506.2 8024972.6 0 0 0 14378305.4 550.4121_27.2 C17603;C17606;C17608;C17610;C18538 Kikkanol A;Kikkanol D;Kikkanol F;Chrysanthetriol;Prohydrojasmon 2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H Multiple NA;NA;NA;NA;NA 550.4121 27.2 4;4;4;4;4 550.5335_24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3254123.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2688700.8 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 555074.6 0 0 0 0 0 0 505993.1 0 0 6737381.1 0 0 0 0 0 1242564.3 219430.3 0 1265833 808181 1484462.1 4097693.2 11483773 0 704377.4 3824126 1375898.1 3417776.5 0 1579326.4 2322475.3 4081927.9 263524.2 2539596.1 2107374.3 0 0 1160949.1 0 1410904.4 0 481466.7 2163044.7 1634377.9 3899756.4 0 0 0 3010342 2644387.9 0 1054998.7 0 1585502.6 1043628.4 2243942 2225101.1 379549.4 0 0 462065.2 3446023.8 0 0 120284.1 172150.7 192767.5 194657.7 158911.7 1624892.7 1826841.6 194822.5 187630.2 166570.3 7291058.4 171279.6 742719.2 7665667.5 2363970 1220286.9 161407.3 147449 1207096.3 1232151.2 0 0 1093577.4 183586.1 1084008.4 126260.9 932790.4 0 4199914.5 1607085.4 169934.8 3923176.2 47634.5 6072437.1 157775.9 2066372.2 1248998.7 489857.5 2409622.8 1456525.5 137134.5 0 0 0 2435750.8 550.5335_24 - - - - - 550.5335 24 4 550.6067_56.2 65847174.9 36186306.3 49188567.5 51680714.3 66368828.9 77907621 80945114.2 72320062.9 78051803.1 74144539.2 85810070.1 74167014.3 74705768.8 72403473.9 79610172.2 76680203.3 71844599.1 75225466.8 80916550.2 78275175.6 76341381.1 77240636.6 75426939.1 86775902.8 80746763.1 53335683.6 52275665 67160235.4 84555964.3 88436923.2 76148175.3 78236314.9 80533519.2 71321569.9 90632746.5 75380507.8 79941564.9 81037004.2 76266282.7 73273791.9 84928676.8 74138785.9 77610949.3 70038031.1 71079756.5 85341930.4 73969603.5 67993670.9 50330248.6 50407189.6 39588556.6 46189310.5 62038008.5 61250379.2 76055217.4 79229366.8 71634107.5 73287197.6 82680343.4 77325045.5 82470416.2 87844611.2 81829868.1 74022174.8 81725312.2 94343408.6 76413123.5 73764174 86473914.7 87131298.4 77774635.6 71710952.7 72636906.8 80721222.6 58546919 59710681.9 76104860.1 84624316.7 75143418.7 81862381.2 77508269.8 86105096.1 104624234.8 72306299.3 74946716.2 69354047.8 70675925.1 75538621.9 75351072.9 63978686.7 83699016.6 71303413.9 60082405.3 79946725.2 71715665 72728420.8 72269999.4 49782089.4 50079386.4 34222781.9 41932281 53629680.5 52809381.3 82258559.3 78653638.1 76729636.1 82831407 69990867.7 76921985.1 85568467.9 82316534.8 77155924 81905643.7 73450653.2 82177960 67988437.2 78045960.5 71537301.1 72639847.6 70969118.2 67646671.2 82052144.8 72698724.4 49351475.6 78071938.7 70727894.7 128187412.2 69532814.6 71369552.1 72471116 69513626.5 70838039.9 81782467.5 77316062.8 69993848.6 74797598.3 73925807.6 0 73836049.9 71788469.9 74873269.8 73101627 71175651.8 67294677 80424070.7 95183628.4 70929323.1 71464395.9 58903186.4 45893868.1 66937780.3 34685657.9 69795893.1 71562949.7 74954703.9 78639139.3 70607155 68244433.7 61139501.8 81893570.5 71477872.8 72688272.6 74480440.1 73678652 87571819.4 97246164.5 75833513.2 75557308.4 81495114.7 80514396.9 77512050.8 79195238.6 80590513.6 66562992.1 43517838.6 79459850.6 79919484.3 81648153.7 78397751.6 83045540.5 79773286.2 72500345.8 67215728.7 74929999.8 70022704.6 73250388.9 76412119.2 69589379.9 74932032.7 70640350 69598318.8 71667052.8 67128123.3 70465368.4 74149902.5 77714853.6 77482442.5 74821410.3 23304573 45132802.3 52236420.9 49632836.6 78679701.7 85843317.3 81846908.7 81856752.3 85520132.5 83610676.8 80452992.2 77755897.1 81515862.9 83086682.8 77473465.3 84094340.6 78700008.4 84763162.9 78046511.2 80782001.2 71097244 80184443.4 76332622.7 81401583.1 54215173.5 56666779.7 78610277.9 76916826.2 85318168.1 76473714.7 69310569.3 77939422.7 75642696.1 59715729.1 71004180.2 71102435 0 70923784 71638814.5 76870873 76549175.3 74854016.5 74999447.8 76339957 70923715.8 49696159.1 49444968.4 32478693.3 73358756.6 550.6067_56.2 - - - - - 550.6067 56.2 4 550.7828_58.7 0 3349006.1 4420124 4273952.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3083843.7 4199628.9 0 0 0 0 0 369536.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 458359.1 2610458.2 3826839 3081200.5 4716338.6 2867902.3 4982437.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 772221.9 0 0 4895581.1 2085538.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1944068.7 0 0 0 739689.1 3069524 2779059.4 2551889.3 2177900.2 3107316 4111976.7 0 0 0 0 416438.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3658336.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3375134.8 4091171.3 2176904.7 4414241.6 4428798.1 2884764.9 0 0 0 0 1475012.6 0 1988884.7 1218404.7 1538961.8 1433590.7 0 1041114.8 0 0 1284910.2 1474014.8 0 0 0 0 0 3552102.9 2769295.9 0 0 0 0 0 0 0 0 0 0 0 0 1615943.7 0 0 1379359.2 0 1301536.2 1573365.8 0 0 5585537.8 4380220.5 2737386.8 2614239.3 4615345.4 4013061.3 0 0 0 0 0 0 0 0 0 0 795774.2 0 0 0 0 0 0 0 0 0 3974230.3 3904310.3 0 0 0 0 0 0 0 4389886.3 0 0 0 476750.9 0 0 0 0 0 0 0 2645870.7 1473183.7 2177858.5 0 550.7828_58.7 - - - - - 550.7828 58.7 4 550.8029_58.1 701603.3 0 0 0 3428593.5 3658324.1 5174702.1 5615230.6 4934645.7 4522316.7 5670278.8 3910852.6 3830815.6 5348480.3 5790633.5 5414051.3 4192105 3354393.4 5307888.5 3802614.6 1804240 5555871.9 5085952.1 4510292.6 3671446.1 0 0 3263707.9 5193416.7 5079445.8 3996468.4 4845729.6 2235489.4 3153454.9 3021198.6 4229302.7 4823408.6 5074666.5 5301035 1043593.4 3143765.4 3911962.1 3314826.6 2955422.1 1700558.6 3288473 1733886.5 1637522.7 2896754.2 1856352.5 0 0 0 0 3337980.7 4662551 3279024.2 3028706.4 5670675.1 5290324.2 3060568.6 5596180.9 5950526.9 4790438.9 6095730.7 5752084.5 3234566.8 5757180.9 2607755.5 2528488.5 2858208.3 2740367 2188242.7 2570349.1 0 2192894.3 4770089.4 4127853.2 1795400.3 3159258.6 2513620.9 5893384.4 2938157.7 4090412.3 5710343.1 3562716.1 2536534.4 5335372.4 3177118.2 3901256.4 5135499.4 2064915.6 1559576.3 4977901.1 2618581.1 2377036.8 1927268.5 0 3431462.8 0 0 2491072.9 0 7049059.5 1689576.5 4506006.5 3088867.4 1462051.4 3379576.6 2644609.4 5858412 5213760.5 3309291.5 3495715.3 4313631.4 2747993.7 3009436.6 4079086.1 2119708.3 2914854.3 3762865.8 3339156.7 3935989.3 5328566 3899445.3 3348822.8 7478378.5 3786848.7 3892314.9 4086614.5 4515211.4 2158797.4 3101085.2 1924121.8 2498013.9 3817559.6 4145919.9 0 5415994 4127455.1 3846618.8 2116742.1 4519451.4 2920791.2 2622560.2 4784353.1 1022883.1 3857028 1824328.7 0 0 0 3338915.6 5156062.2 5717971.4 5857549.3 2958964 4727407.4 2129302.2 1773204.8 2391605.4 2129988 3414889 3013781.2 3393883.6 3544671.5 2848714.8 2636957.3 4836588.8 5987774.7 4061271.4 4638387.7 3739985.1 2563324.9 3782912.6 3980469.7 2836995.2 4069431.6 2336723.3 2908885.1 2498290.5 2820946 4133003.2 3308748.7 3820865.7 2597035.6 5149424.1 1722198 3251329.7 3018258.6 1856804 3797953.4 1192984 3799111.6 3885521 4747237.4 7612031.6 5642179.2 0 0 0 2302460.6 3524199.2 6461970.5 7058011.2 4788076.7 5945398.5 5977791.4 4060752.1 2278847.7 3324178.7 3029935.6 2182098.5 3994673.9 2870108.2 5811359.3 3026360.4 3180132.4 1521221.8 2293102.5 2878587.3 2575326.3 4781817.8 3529843.5 3569544.6 2834004.3 5548949.9 5041387.7 4942445.7 2152680.8 1868487.1 0 3067560.3 2778982.7 0 4205159.1 2462597.9 4253679 3450225.4 3185519 3822228.4 3474066.7 3509540.1 3854959.7 2566978.7 0 1675085.2 550.8029_58.1 C08956 Helianthoside A M+ACN+2H Unique NA 550.8029 58.1 4 550.8446_24.6 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 927139.7 0 0 0 0 0 0 0 0 0 1954512.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1012551.6 0 1158932.6 0 0 633388.7 0 0 0 0 0 0 0 0 0 848299.5 0 1140125.7 0 0 0 1603279.7 0 0 1060925.3 1061676.7 0 0 0 0 2542534 1972992.8 0 0 0 0 0 1014941.1 0 0 0 0 0 0 0 0 0 0 0 1134096.1 1285474 0 890815.1 528259.2 0 1079929.4 0 0 0 0 0 0 0 68080.7 0 0 0 43876.1 32620.8 1074284 2272153 1207996.9 51211.4 49479.1 0 0 44778.3 0 0 0 0 1949231.9 62576 0 52128.8 636237.7 0 0 2177410.5 2308540.6 57921.4 0 0 755066.3 0 0 55087.9 0 55249.6 625632.7 0 575819.9 48659.5 0 0 0 0 30123 0 0 0 0 0 0 0 70734.3 0 0 0 0 1790199.2 68480.7 0 54123.7 0 51358.8 0 852278 61053.6 1377544.2 0 0 0 0 1653223.8 0 0 0 1315676.4 2359502.8 0 59350.1 0 76533 38607 52134.8 0 0 998648 59445.6 44963 49389.1 0 32292.4 0 32677.9 550.8446_24.6 - - - - - 550.8446 24.6 4 550.976_59.6 0 0 0 0 4420888.8 2692706.4 1815977.8 3675835.9 1665167.2 2474105.8 0 2099210.4 2389678.4 849340.9 204831.4 1414405.7 0 2964750.2 2060412.3 2652781.4 2734185.5 772597 0 1471992.6 1269943.3 0 0 0 1902335.5 0 592339.8 1444959.2 991140.6 813660.1 0 876866.7 2321509.8 4625095.1 0 2747589.9 2298155.1 1124363.7 1342380.7 1246211.2 2749813.6 0 2599155.4 2118340.1 0 0 0 0 0 0 2046741.4 2941892.7 0 547382.2 2436252.3 0 2083806.3 2923039.5 231788.9 0 2693494.9 1913147.7 1370066.9 0 2525906.3 1207636 2015696.7 53675.6 1718261.9 2616063.7 0 0 1162748.9 2012193.1 2493594.4 2383776.6 1940791.9 0 3942093.6 0 802342.4 9971.7 4710836 1713066.3 2495653.1 0 0 1016036.7 0 0 3489787.5 658298.3 600575.9 0 0 0 6217650 0 0 0 2116602.7 1227945.9 1573761.4 0 1460158.2 5401513.8 1999463.7 0 1789146.5 2169126.4 2251672.8 3163652.5 1496436.9 2275199 0 3166302.2 2168951.5 1435825 3138049 0 1676971.7 2103986 0 1155046.8 961450 1259500.6 0 1328277.4 1040373.7 1335121.4 1635039.5 498220.1 3207759.5 0 796549.9 0 1984355 2124608.8 957156.6 1994899.6 1015276.3 806945.1 0 0 0 0 0 0 0 0 0 0 0 714768.7 2647246.6 2333017.7 3190359.2 564713.5 0 2608964.8 753161.5 900406.4 1997105.5 3194399.8 0 0 2599821.8 564153.1 0 0 0 2098895.5 3047145.9 0 3098742.4 0 0 1212738.1 0 2457109.9 1155809.8 0 0 2054758 2209971.5 0 3440112.5 0 1423432.2 595501 3644152.4 0 0 0 0 0 0 0 2615447.5 0 0 1094532.2 0 1621407.8 181198.5 1411380.7 2332687.5 3701054.9 0 3272589 1073307.3 0 2374292.1 914632.3 3353367.5 522668.7 1799693.2 1429900.1 0 0 3653373.9 1935527.5 1905698.2 0 0 2560321.2 4339575.9 0 1530796.2 242444.7 0 468841.7 1691633.8 0 946119.7 1600802.5 0 0 582219.6 0 0 0 0 550.976_59.6 - - - - - 550.976 59.6 4 551.0216_99.4 0 0 0 0 0 0 120102.4 0 0 0 0 118556.6 2526147.2 0 0 160341.6 0 0 0 1225674.5 0 168229.4 194040.8 0 218299.2 0 0 0 0 3151150.9 169521 0 0 3028481.1 0 0 0 0 0 0 326054.5 0 1820762.5 250450.6 0 2532087.6 0 0 0 0 0 0 0 0 63465.7 1893310.1 2544041.5 0 290827.5 1799286.6 0 0 2721268.4 2077775.2 0 0 0 0 0 0 0 1462155.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2715264 0 0 54050.1 0 0 0 22019 0 0 0 0 0 0 0 0 0 0 0 305940 0 2154190.2 0 0 0 0 0 0 0 153315.5 0 0 0 3205025.3 0 0 0 0 0 0 0 0 0 0 236931.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327833.7 0 239453.2 0 313314.6 3593987.4 0 0 327624.8 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 1249810.8 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 284837.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 551.0216_99.4 - - - - - 551.0216 99.4 4 551.0806_70.7 4501981.1 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 1885172.9 0 1733137.9 0 0 1701021.4 0 0 2157941.2 2045429.3 0 0 0 0 2236870.2 0 0 2961750 1644766.8 1625868.3 0 1955854.1 1904920.7 1377112.1 0 0 0 1444803.6 1233040.2 0 1467070.7 0 0 0 0 0 0 0 0 0 0 0 0 0 882961.7 0 782513.6 0 0 960335.8 638153 768722.4 0 0 856119.8 0 0 0 0 0 0 0 0 0 1949760.1 0 888362.7 0 0 0 0 3564813.1 0 0 0 0 5009302.3 0 0 670676.1 0 0 0 5547234.6 0 2556478.4 0 0 0 0 0 0 6919080.5 0 974919.1 0 3763625.3 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 3794250.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1369594.1 0 0 1448225.7 0 0 0 0 2012248 1345373.6 1528505.5 1441238.9 0 1678413.3 0 0 1197551.1 1360405.1 0 0 1465993.4 1338298.8 1732782.2 1475362.7 0 0 0 0 0 0 0 8889692.7 0 1246747.2 0 0 0 0 0 0 0 0 0 551.0806_70.7 C14799 (1R2R)-3-(12-Dihydro-2-hydroxy-1-naphthalenyl)thio-2-oxopropanoic acid 2M+Na Unique NA 551.0806 70.7 4 551.2928_44.8 4442979.1 5126252.2 5623282.8 5411728.2 2917791.2 2826034.7 4402072.7 9035881.9 6240433.4 5051284.1 5034636.9 3934149.8 2511959.9 5390109 5710495.5 6323769.1 7934239.1 4398663.6 4809550 4777375.2 4983514.4 3422068.9 3697052.8 8257093.4 7251493.4 6947032.4 6440884.9 6454546.5 3817421 4341628.8 9641368.7 7959178.4 6996275.7 4070370.3 8769238.9 4333364.2 8625277.7 5895279.2 6651413 3864666.9 6501159.3 4405994.2 5167683.3 4386493 6449848.5 4261201.7 7854140.8 4743545.9 5755730.5 6393382.1 7122349.9 5189320 5842701.7 5526252.4 6868833.7 5369718.9 5373093.6 5451563.9 2644574.2 3920121.9 5889711.1 2436181.2 5292800.6 6216808.2 5709017.5 4156286.1 8432100.9 3504662.6 3304732 4776320.5 2567537.4 9151392.6 6118637.8 6274477.9 5364811.4 5520903.7 7349072.8 6498995.4 7856986.2 4982910.6 9052958.1 3472812.7 6332894.8 3689891.3 6432019.9 9365967.2 5962111.8 5897747.3 4688245.3 3721379.2 7849090.4 8943336.6 7354719 5501159.2 4456084 7233758.7 3144345.6 5698169.1 5830360.4 5830998.1 5397696.3 6097001.3 6195833 4481937.4 4054109.3 4999003 7958807.1 6553252.8 4440907.9 6168849 4075062.1 3044356.9 4403615.9 7904281.5 5655525.7 5064489 7696709.6 4804043.2 4301357.9 4851003.6 4274469.9 5024795.4 7632218.4 6848554.4 6840933.8 4879499.2 10915099.4 7064852.5 5244857.7 6425593.6 5232672.1 6999550 8955925.5 5732390.4 4788030.1 1146326.3 5678633.6 0 4910185.2 4660230.9 5889734.3 8066208.8 5090181 6064649 2405841.2 3679923.9 7048324.7 7017175.1 6300107.2 4683181.5 5082197.8 3890579.4 5125797.6 6766314.2 6322838 5811774.5 5358321.5 4462771 4235108.3 8500403.3 7031376.1 5273346.5 4956678.9 3115484 10071980.6 8797119.3 3416945.2 3339140.3 3875190 4798396.1 2673009.4 4719305 7562822.9 6674648.3 5186276.6 7787411.2 5313382.6 9577452.3 7318150.4 7268630.1 5033173 6862795.4 3534302.1 7119029.2 5810418.3 3037872.2 7006454.9 5477517.4 6910696.8 6361395.9 4359490.7 3317657.9 7088731.1 5785445.3 5426339.5 6612216.8 8123188 7259957.3 6475259.1 5900694.4 6695305.7 6155316.3 4131162.8 2256475.3 6696215.6 4367157.6 3910423 4895928.8 4430634.7 5284075.5 7165224.5 7042611.4 8032986.1 6088090.6 5715482.5 7345108.9 4363103.6 3521123 7718272 7138422.6 4274047.4 4277980.9 6561043.6 6717110.4 2774697 7445431.9 4133339.1 5577666.7 4147773 5850042.3 3810788 5947545.5 6278395.7 4738576.3 0 7609872.5 6596959.5 7244306.3 5277192.8 4440229.5 12858182.8 4047538.4 3946480.7 6259927.7 6166540.9 5909253.1 4987649.1 551.2928_44.8 C11712;C20009 Teprotide;Iriomoteolide 1a;Iriomoteolide-1a M+2H;M+2Na-H Multiple NA;NA 551.2928 44.8 4;4 551.3904_38.5 2722755.5 0 0 9507920.7 3185064 6392175.4 0 0 0 0 0 0 0 4775459.3 2919754.8 0 7478549 0 0 0 3319878 6336054 5517912.9 2978967.3 0 0 0 0 0 12719444.9 0 0 3773468.4 0 0 0 4350432.2 9490179.5 0 0 0 0 3342269.2 3964201.3 0 4697190.2 3076064.4 0 0 0 6714687.3 0 0 0 5242115.2 3099473.4 0 0 0 0 0 0 0 0 0 6841924.6 0 6111544.1 2898789.2 0 0 0 0 5320211.5 0 0 0 0 2447229.3 0 0 0 0 3060466.4 0 0 3688078.3 13556666.8 0 0 5753285.3 5977295 0 0 0 0 0 0 0 7325134.9 0 0 0 0 6905729.1 0 0 0 0 0 0 0 0 0 5874216.6 0 2366576.9 0 3963185.4 0 12577582.8 0 3390379.7 0 0 4668873 0 5174146.2 3461745.7 0 4744988.2 3980950.2 3458712.1 3148580.6 0 0 0 0 0 5846149.8 0 4461768.7 0 2419199.5 0 0 0 8154627.2 0 0 11321868 0 0 0 0 0 7105073.4 0 10102145.9 0 0 0 7290644.2 2739165.8 4225626.5 0 0 4299962 0 5195191.3 0 5048551.2 2486248.9 0 0 3267288.4 0 0 0 0 0 0 0 0 0 0 0 5401432.6 0 2857453.5 0 0 0 0 0 2554551.8 0 0 8278013.4 0 0 0 0 0 0 0 0 0 0 3560097.2 6311218 0 0 0 0 0 0 0 3690831.2 0 0 2119598.6 0 0 0 0 12961707.3 0 0 0 0 0 4074313.7 0 0 0 5045715.5 0 0 0 0 0 0 0 0 7311206.8 0 551.3904_38.5 - - - - - 551.3904 38.5 4 551.423_26.5 63373026.9 49926687.4 60228974.9 48726632.2 63790478.9 107026119.1 89455179.5 71485165 109261268.2 38895152.6 66212028 108591421.3 44030394 63145600.9 105840806.7 55779105 39081019.2 65777602.1 69728684 111029795.6 132298078.7 129862827.1 80859667.2 28303744.8 89499669.3 60702376.6 47345876 49858281 125906635.4 67881876.7 46670683.8 55463377.8 54890148.8 145631140 79498266 48976609.4 30432822.4 71778531.5 90720140.3 84928776.4 76678869.2 132169464.9 134579832.2 106448710.7 51661601 164334872.2 73130466.5 117584737.7 60252180.4 67692768.3 73473139.4 40939288.2 42736881.9 41530995.5 61552925.5 56982727.6 58860259.9 52301843.4 72297026.8 76206227.7 69628196.9 36921733.9 61447565.8 63883614.2 74614014.4 77797538.4 100670453.1 50870687.1 108706016.3 138010904.8 47510483.1 41075989.3 95717578.7 168390920.4 51069908.5 70520839 24780331.2 103524010.7 63535039.5 81915220.9 77047716.5 70576345.4 57577082.6 74245272.1 99753252.1 120227005.2 104219453.5 59942579.9 93554034.3 130284371.4 128810180.6 79940343 125445661.7 154829322.2 81580716.1 88813255.7 133163178.9 56166892.1 57886398.4 57178627.5 44899223.5 54520545.8 54456237.1 61864217.1 75184505.5 72948349.8 68588242.7 103420587 120475695 69193189.8 61803145.6 107678203.6 75417571 94254805.7 60906378.7 87685892.5 80163645 62867928.1 119197294.1 76466585.9 26227615.1 82803646.3 74248276.5 56798795.4 81155761.7 166227319.2 96270466.4 70627842 56748875.6 66234409.1 103054936.2 119828174.8 119515526.3 125975689.3 121458756.6 58768561.1 57965026.3 2726172.3 78843431.4 151366802.1 61556314.8 113502503.8 29734516.5 81239384.5 76585857.5 132080246.9 44199413.1 48940536.7 38192991.7 57525857.8 32367986.2 58739067.2 40169548.5 58083862.6 69610790.1 77709905.7 84396287.8 32485091 23123766.5 95104505 73168118.8 61103254.2 25661527.2 93461318.9 104457065.7 152290746.4 140506761.6 107014724.8 82857612.8 102501134.7 115173625.6 99338856.9 48105160.5 44645377.4 56667781.7 38380095.7 31161461.7 73011222.7 112227460.8 78829376.5 117476139.9 130288500.2 86082779.7 59547127.1 67650480.1 71396447.8 83529455.8 141806978.4 83697095.2 133329750.3 52736658.7 58682019.3 125731912.8 62963991.2 80209482.1 65560724.1 59960024 71050286.1 59688106 50085878.3 54089277.1 47755069.1 59648668.9 156406595.7 65769030.7 69232258.4 68171978.8 62347577.3 105288794.3 48911175 104542453.2 111271286 139883868.1 42410040.4 109820471.1 143242891.9 149195336.2 56145568.6 75279383.7 72386038.9 84993807.4 70057514.2 64973121.4 49107068.6 144745055.3 48747961.1 113990376.2 103309029.9 76145356.2 78982431.7 58374837.2 91449799.8 93585859.9 81243307 0 162047123.8 84826644 68641541.4 65863194.3 68148550.2 69441216.9 66674059.5 59378733 37590111.7 41946454.6 56181552.6 54839272.4 551.423_26.5 C08592;C15911 Echinenone;Hydroxychlorobactene M+H;M+H Multiple NA;NA 551.423 26.5 3;3 551.4672_26.2 0 0 0 0 0 12790427.6 0 0 0 22455053 0 0 0 0 10854533.3 0 0 10568593.4 11302508.4 3384386.7 0 0 0 0 0 0 0 0 0 4324626.8 0 18975208.2 0 0 0 0 0 0 29868515.6 0 0 0 0 0 0 0 0 28818880.4 0 0 0 0 0 0 0 0 0 0 0 0 0 10841670 6369863.6 0 0 10552195.9 13289076.1 8237644.8 0 0 0 7011803.9 0 0 0 0 0 0 28080337.6 13210729.3 0 0 0 0 14518235.1 0 22477155 804434.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11772422.2 0 0 8226572.2 0 11741273 0 0 0 0 21047746.1 2438642 0 12651862.3 0 12961158.4 0 0 0 0 7987544.6 0 24463418.8 0 0 0 0 0 0 14625036.8 0 0 0 0 0 0 0 0 0 0 0 0 0 9454001 0 0 0 0 9399669.7 9165007.4 0 0 0 0 9687797.9 0 0 0 0 39781159.4 0 0 0 11893066 0 0 0 0 0 7877953.7 0 66222093.9 0 8805087.7 0 0 0 0 0 0 0 8680773 0 0 10769462.7 11168664 8940751.9 0 0 0 0 0 0 0 0 13766842.5 0 0 0 0 11414716.3 0 9262963.2 0 0 0 0 0 0 2163365.2 21081421.6 0 8765432.6 0 0 28019071.1 0 0 0 8017511.2 0 0 0 0 0 0 0 0 0 0 9801508 0 0 0 0 0 0 0 551.4672_26.2 C15886;C15887;C15900;C15902 34-Dihydroanhydrorhodovibrin;34-Dihydrorhodovibrin;Spheroidene;Hydroxyspheroidene M+H-H2O;M+H-2H2O;M+H-H2O;M+H-2H2O Multiple NA;NA;NA;NA 551.4672 26.2 4;4;4;4 551.991_69.3 0 0 0 0 1401535.4 0 0 0 2506852 459772.1 0 3364834.1 196697.4 0 0 333154.5 0 0 0 0 468037.6 0 403274.3 0 1439294.6 0 0 227147.2 489360 0 403300.8 0 243919.7 396494.5 278509.3 0 0 489790.8 646889.7 2020334.3 0 544733 0 314826.8 434680.3 0 504150.9 366389.6 291773.6 3573440.3 0 0 0 0 2675247.2 0 623642 136336.2 409855 0 346366.2 0 0 1685387.8 1494418.3 0 2337600.5 456116.4 0 0 0 453858.8 0 657163.5 0 0 436462.4 0 0 209954.4 0 571759.2 1236346.8 1686452.7 639987.8 1126153.7 196158.6 146484.4 445015.9 171435.5 730929.2 0 154043 106335.9 0 205406.1 0 3412755.5 0 0 0 1149821.5 0 522223.4 792309.8 453717.8 0 577118 394163.6 0 504053.7 1289569.8 451162.3 486105.9 376346.7 524762.9 0 0 466586 238706.4 376021.6 0 0 0 351245.7 440740 0 1237272.9 0 218802.7 1432651.2 5114267.4 962049.2 420319.5 0 0 1625263.1 0 273193.8 1406100.9 0 404882.1 3302731.6 685635.8 0 498440 0 0 0 0 302340.4 0 246782.6 324110 807543.8 1645184.6 863133.2 273654.5 0 448907.5 0 497303.6 766859.1 485885.9 435843.1 426012.1 445475.2 0 0 791216.7 3685869 540699.8 447009 0 399171.7 0 0 716677.6 0 415096.6 646488.5 0 0 633774.3 746057.7 707536.4 796072.7 70691.9 1170506.8 632722.6 0 0 0 723952.4 646387 608984.3 3071147.6 2691587 0 0 0 0 520766.2 0 1142058.7 278487.3 557513.9 1682349.2 574420.7 0 848107.4 1353234.8 0 0 0 569697.1 1767877 738387 587209 399315.2 550982.4 608962.4 0 0 2005916.4 523110.2 266638.1 1514716 5689085.5 0 0 947278.9 609592 470648.8 0 493600 0 0 0 414170.6 571160.6 360958.2 400433.8 0 0 0 1802480.1 551.991_69.3 - - - - - 551.991 69.3 4 552.0764_71.3 5645076.3 3345472.3 1804371.5 1636877.2 520604.4 0 0 0 0 0 1874182.9 0 0 0 0 0 0 485323.9 4341881.9 0 0 0 0 2411506.2 0 1867332.1 2823506.3 1086073.5 0 2577056.4 0 0 1039974.8 0 0 883439.1 844613.6 0 0 0 0 0 0 0 0 0 0 0 1340075.7 1087094.4 4046205.3 3052629.1 2373520.1 2715999.2 0 5896788.8 0 0 0 876703.3 0 7035174.2 0 577458.9 792219.3 0 0 0 698112.7 0 4875566.8 0 0 0 2270285.5 2740336 0 0 696293.4 0 1418867.3 0 601343.6 0 0 0 0 888930.8 0 0 0 1095291.4 3979820.5 0 0 0 0 1593973.9 1469830.5 3633851.7 4163824 1768326.7 1566977.9 0 0 168148.4 0 0 0 0 0 0 0 0 2137246.2 0 4658603.6 1600231.1 0 0 0 2010826 0 1587774.4 0 0 0 0 904365.5 0 0 931508.3 0 0 0 970048.2 0 0 0 0 0 0 0 0 0 227619.9 3754373 3921123.1 5844041.3 2039448.1 3090076.5 0 0 0 0 0 0 0 5601337.9 0 0 0 4569878 0 0 0 0 0 0 0 0 0 0 1485088.1 0 0 1007121.3 3622991.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 433156.3 0 0 1720324.6 1227895.6 3243524.8 4325711 1691986.6 1588942.2 0 0 0 0 0 7611904.9 0 1498924 0 0 0 0 857141.7 0 0 752273.1 0 0 0 0 2830281.3 2638970.3 0 0 1072325.3 1349292.1 0 0 0 0 0 0 0 0 0 625671.5 1514889.1 0 0 0 0 1033255 908949.1 2209243.4 0 552.0764_71.3 C12318;C17093 dTDP-3-amino-236-trideoxy-4-keto-D-glucose;dTDP-3-amino-236-trideoxy-D-threo-hexopyranos-4-ulose;dTDP-3-amino-4-oxo-236-trideoxy-D-glucose;dTDP-3-amino-46-deoxy-34-dehydroglucose M+Na;M+Na Multiple NA;NA 552.0764 71.3 2;2 552.2878_44.6 1375065.2 2418331.7 2737411.6 438377.1 0 0 1162365.8 1640124.8 50194.7 4553111.6 0 497863.7 814637.3 0 51911 1032356.3 1103135.4 75912.1 0 0 57862.5 0 0 2722784.6 899550.8 1207171 808315.2 0 0 0 2272871.4 820930.5 0 1248507.4 1459817.8 0 4091391.7 398915.2 552776.1 2287870.7 965921.9 5061631.2 31446.6 0 457027.9 0 1000306.2 137840.2 0 590115.7 0 0 1367524.7 800944.1 816098.6 616995.4 1294096.3 272276.3 0 103377.4 735967.5 0 525109.6 981909.8 611601.3 0 1420790.1 630419.4 250073.7 302608.5 0 1605559 1558899.6 1014773.2 1741175.5 0 1368455.6 1407517.7 1739595.9 756113.6 2043336.4 0 355412.2 136230.9 846678.1 1388957.2 0 483488.2 9185213.6 0 1393665.3 2240117.1 1215215.9 604574.3 537676.5 1008443.9 70232.2 1347446.8 1172363.3 0 0 845403.2 0 1545888.4 351773.3 0 2044573 0 0 4933622.3 0 0 2411760.8 926181.8 0 484931.1 1928312 0 0 5142896.6 198502.9 1425064 531966.5 1616355.7 658653.3 1937674.9 0 1337290.2 1098172.5 230468.5 428686.1 1319190.8 1989869.1 0 0 0 1116662.8 0 224516 13566.4 2731875.1 1261436.2 0 696527.4 0 0 1582935.6 1204825.7 3520276.9 0 346448.4 355363.2 0 863325.4 692468.6 4094848.4 356443.3 938092.5 695775.3 1308882.9 0 10932.3 563100.6 0 1411312 621235.2 433859.3 265310.8 0 0 4816405.9 6246645.1 1695615.2 155736.1 324210.8 1560670.1 0 1781515.6 405286.8 1234272.2 106840 0 302138 3364733.2 3114670.3 0 1479281.2 98345.5 0 1244074.6 1255572.3 0 4108729.2 58196 2408175.1 993660.5 0 0 0 5966834.2 1439411.3 827291.7 0 0 635115.7 0 7696834.4 399847.9 3403403.4 0 523879.1 1034115.8 748549.8 0 409432.7 1150943.8 0 0 1056660.6 0 0 704183 843959.5 1037816.3 393059.7 2212418.3 0 327184.7 549438.7 1464790.2 0 599740.6 1110084.9 840522.3 0 1209709.9 733516.6 528363.9 0 349463.6 1469997.9 987415.7 344964.1 1702858.1 754139.5 1908904.9 0 552.2878_44.6 C07256;C13358;C14900;C14901 Nefazodone;Hydrocortisone butyrate propionate;Hydrocortisone buteprate;Hydrocortisone probutate;6-(1234-Tetrahydro-6-methoxy-2-naphthyl)-2(1H)-pyridone;1-Methyl-6-(1234-tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone M+2ACN+H;M+ACN+Na;2M+ACN+H;2M+ACN+H Multiple InChIKey=VRBKIVRKKCLPHA-UHFFFAOYSA-N;NA;NA;NA 552.2878 44.6 4;4;4;4 552.4014_38.9 4636028.9 4197512 0 0 0 5386051.7 8255132.5 15213035.2 0 0 0 7344895.2 0 0 7300844.5 1512285.6 0 0 8198040.2 795844.3 0 12532175 0 3952663.1 6796171.8 10043226.2 12674308.8 7392300.5 12559945.1 4906135 4388002.6 2468269 0 4562809.8 0 3463468.5 8847018.9 5061536.5 3069652.7 2276618.7 6828299.4 13773869.5 5404549.7 0 2661134.6 7846319.7 0 0 0 8644977.2 0 0 0 0 2736494.5 0 3026895.3 0 4152674.4 0 0 0 0 3057792.1 3908781 0 9850710.3 4725189.8 6446172.9 0 13062662.9 4902110.8 0 11559767.7 4626110 0 0 0 6418531.8 0 9829321.7 1459524.5 0 0 0 7870229.5 11341120.6 0 0 6546275.9 0 12028318.7 0 0 0 2090347.9 0 0 0 7100039.3 0 9117242 0 0 0 3876366.2 4378043.6 6046365.1 5124603.8 0 0 0 0 4213808 0 7577856.8 0 0 5343209.5 0 5353851.8 3576311.8 0 0 4307163.1 6188999.6 0 5556172 5096738 4102768.7 6542132.9 7539394.1 4920567.9 0 0 0 0 0 0 5725195.9 0 7801527 5416300 7158235.8 0 0 0 26171452.2 0 0 13130322.5 21833517.8 5042098.1 0 0 0 6157215.7 1619196.9 0 3519645.5 0 1907150.7 0 2357169.1 10727805.4 0 0 4785405.6 0 4605399.6 0 10943164.5 8914721.4 6866227.3 11145480.5 5446487.4 6317142.4 5824059.3 0 3741849 0 5020104.7 4147892.5 0 0 0 7477183.3 10219981.9 3356934.1 0 0 2790011.8 5310597.7 4867475.2 5208501.4 5880431.1 0 0 6733955.9 0 0 0 4082009.1 0 0 0 0 3794662.6 5352279.9 0 10499606.9 17589648.7 5017420.1 0 0 0 11030241.3 0 4775477.9 4901552.5 14459673.5 5762582.7 0 0 0 2204404.3 13792389.2 4035222.4 2038996 0 0 0 0 2992416.5 0 6153064.2 5246382.1 0 0 0 4529538.4 0 0 9665384 6414703.7 8192842.2 0 552.4014_38.9 - - - - - 552.4014 38.9 4 552.4265_28.4 29174519.6 25596563.4 36258848.7 53993903.9 35613249.4 56035341.5 41174928.7 32627734.6 61655248.7 44799736 33519145.3 51646498.3 29747156.3 35987465.5 52653013.1 27719108.3 23779521.2 37814156.1 45064389.3 51597225.6 72402313.8 60478211.2 58104012.8 20491324.3 46083125.8 37010353 31558058.7 23955559.7 59355157 31712011.9 27015371.9 31728373 48329164.1 64245317.3 46068392.2 32095743.6 19944403.8 34649065.9 52860729.6 35897735.4 45050678.1 62133810.4 67794347.3 55855010.8 28799746 72414982.3 42898325.7 71261918.5 35504556 23586435.1 46365377.4 18349581.3 58446635.6 31918312.5 30245445 34612696.5 29921615.2 29503713.2 36720411.9 40064114.9 39365481.9 21747709.2 37105238.1 37242646.3 42034162.4 43145999.9 51420899.2 22466724.8 53450836 60109986.7 19475976 23250989.9 49113454.1 79251498.9 40817541.6 43177127.9 24986026.5 61161724.4 38506665.2 50152558 37930953.1 35748797.5 33364566.6 40839035.3 63503289.2 59984768.6 51635745.3 43166386.9 51562437.1 54680851.9 65424225.3 38409203.5 57379639.3 82549523 38678201.9 48683285.5 57752018.8 38054128 57994779.1 28901028.8 47994688.5 25475739.4 49293837 29590559 40212347.4 37796789.3 30300338 50715426.6 58414112.9 41299278.5 32202002.2 52236557.7 34086445 38293677.2 33904856.1 40576279.9 39350001 32219100.7 57463850.3 53213723.9 10167711.2 32907081.4 43189915.9 44945555.2 44566437.5 80872957.9 39896432.6 36301878.8 25756997.5 35360421.8 48348780.6 59519425.2 58484271 68519008.8 63045022.2 37849609.7 34265469.6 0 50447713 71380274.4 40128013.8 56904543 17185051.1 40247181.1 40390665.4 68601330.1 58682681 0 39205700.2 32493333.1 16581162.1 31866240.2 26199207.9 36947380.3 34459450 40531847.5 44706700.1 20970868.5 19047033.4 51339911.1 48868224.8 34841353.8 23084869.2 44390275.8 52111153.8 80472032.7 62606595.1 48220726.2 55782537.9 48277584.5 62704650.9 50377500.1 32525004.4 44891179.3 21939016.1 19460982.2 15464242.1 38633846.1 44136856.9 43493491.9 63439974 66470726.8 40606052.2 47777899.1 45396903.9 32738047.7 44287287.4 62999797.3 43652725.4 60249932.7 38542912.5 30219735.7 64460788 36571957.3 45978807.8 37791836 0 0 35917183.4 34350099.2 47211878.8 42427661.6 36542716.6 77048308.9 41106793.2 38611140.8 46567336.3 33158079.5 50734375 27729205 61886553.8 48733590.2 63695585.6 32432027.6 52202724.7 73591692.5 70585226.7 24570298.8 44804757.2 33695601.2 36461745.4 39168310.1 56136352.6 36068482 74306253.4 20893893.5 59237663.2 44973731.7 39868802.5 49806182.1 26130182.4 56640278.2 53269411.1 38037915.6 0 74938804.4 45045388.6 31679711.2 36609370.4 43111402.6 39905100.6 37780315.1 35096242.1 27560597.8 28938906.6 19460141.8 39314908.8 552.4265_28.4 - - - - - 552.4265 28.4 4 552.604_56.1 31330977.4 18687897.8 25099318.6 24715735.2 33180055 36774322.1 38128760.3 35644529 39266953.3 34750191.7 40632675.6 35529629.8 36520270.3 35627873.9 36163516.2 36215167 34443916.2 36198488.4 37793865.2 36766535.1 36440408.2 36865990.5 35623262 40344113.3 38802746.6 24034997.6 23141658.5 32756626.3 39592172.4 40915996.1 36795611.7 37089811.6 37778315.4 35236968.9 43632785 36782121.1 38441630.4 38554832 36781249.6 35294857.5 40229328.9 36067819.7 38066919.1 33855757.3 34814592.2 41988255.7 36146871.4 32906137.8 24042274.9 21937272.1 20074522.8 22759707.6 28469379.7 29302458.6 36312217.5 37886715.3 34044459.5 34775292.1 39590646.9 36093089.3 39759916.1 42319561.8 39382651.6 35501616.9 39430177.4 45219690.3 37214384.1 34579658.5 41900313.5 41825831.3 36976144.3 33709015.7 34356083.2 39405801.7 26940480.3 27268174.9 36148394.6 40551052.3 35831596 38326368.1 36951938.8 41742425.9 50357502.8 35575893.7 36362513.9 33094879.7 34431279.3 35338165.3 36170670.4 30653202.8 39726273.3 34252499.8 28964069.3 38257284 35006491.2 35343017.3 34503447.4 24523073.6 23229706.1 20946747.2 20313251.6 24933096.4 24163139.2 39415560.2 37814039.2 36772775.7 39429870.8 33892293.8 36676918.4 40310059.9 40121891.4 36343053.4 37780418.1 35041912.2 39327026.7 33073338.5 37870456.4 34367742.7 34318278 33743900.4 32649393.1 38321989.2 34303644.7 24019562.6 37787391.9 33572165.9 60943782.2 33872457.4 33587891.5 34277102.8 34253084.4 33922510.3 39250514.2 36995931.9 33127576.8 35013918.8 34783583.4 0 35198559.1 35136101.3 35858464.9 35338428.4 34259691.1 32494986.8 38413523.4 45372114.5 33461560.7 34591622.1 29747461.5 20136678.9 31583511.3 15714518.7 31445944.3 34212045.1 36180297 37784510.6 35063117.2 33077386.7 29003184.7 38359926.6 36570683.1 34733369.5 35951880.8 36450642.5 41593957.2 49131224.3 36553565.2 35664518.1 38609610.5 37483577.3 35711328.9 38721905 38490604.6 31908989.4 18314123.6 37212326.1 38937909.5 39245380.8 36706811 39938328 40175440.3 35641624.3 34364194.8 36292627.5 33079106.7 34239389.1 36986903.9 32624772.7 36835531.6 34894730.3 33144041.1 35227296.3 31927928 34243327.8 37010295.5 37675122 33060053.7 35322876.4 21347119 20738795.2 25956642.3 23190344.4 37660357.3 40483359.6 38804301.3 39791929.9 41536920.8 40592987.6 39077369.4 37411017 39595094.9 40142255.4 38335081.7 39811008 37202593.9 39927190.1 36784851.3 38070406.6 33879784.6 37869163.9 37131847.6 38991286.4 24813161.9 27089851.5 38836544.4 37370379.7 39739068.8 37665897 33347379.7 36626127.7 35737976.2 29752904.3 34321781.9 34266414 0 34564820 32493821 36547669.1 36651771.2 35988978.5 36345217.5 36794140.6 33613421.4 24444709.1 23786569.7 18135500.9 35123374.6 552.604_56.1 - - - - - 552.604 56.1 4 552.7711_66.3 0 3095799.7 3490630.3 6186322.7 3588473.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5235211.6 8998277.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3367682.6 4280819.3 4802517.1 3502965.5 15263029.9 14034205.5 1632732.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8373939.8 10760921.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4841628.6 6026351.4 3513673.5 2327854.5 7984345.7 8932891.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4999681.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9716878.3 14356071 8190804.4 2522765.7 10148880.2 5003972.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11896275.8 1203765.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6112847.4 3336064.6 1393122.5 1692784.1 8703597 9443554 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9755591.4 10882709 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1268610.4 431718.2 0 552.7711_66.3 C08032 Quinupristin M+2ACN+2H Unique InChIKey=WTHRRGMBUAHGNI-MJWHERSYSA-N 552.7711 66.3 4 552.8014_57.7 3484846.4 0 2635662.7 2467204.9 4715950.3 7749743.1 8720259.3 5927273.6 5648053.3 4228327.5 8707654.7 6542902.2 5535038 6449075 7477192.1 7697850.6 5866839.5 5611013.4 4377540.6 4675128.1 4538796.6 6814814.6 8089482.9 7883615.6 5964503.9 3247185.8 2972113.6 5041771.9 6269221.2 8409777.9 4822279.2 6564457.8 4573395.6 5400134.6 6025428 6197078.6 4755913.3 5100945.6 6674894.6 4257825.2 3771669.4 6146735.4 4908140.3 4804037.9 5051622.7 6213771.9 3278229.3 3295465.9 2690201.6 2745694.2 56769.4 0 3565309.6 3616282.9 5253936.8 5642119.7 5083285.8 4486381.1 9187458.8 7431819 5952561.6 7869257.3 6432586.6 8103243.5 7200448.8 6962321 4913710.7 7202793.4 5774697.4 5354181 5243049.4 3759058.1 3988733.7 4787620.8 3426972.3 3266131.9 6334782.2 7368574.8 4717911.9 5143791.4 5042936.8 8526722.6 6387463.2 6492885 6534151.2 5342373.1 3787706.8 6100404.6 4596088.8 4181112.1 8094507.8 4467186.4 2475046 7423725.6 5209681.8 6271808.1 3112740.2 2773670.1 2297725.8 244357.7 911629.9 2613886.6 3235964.6 7785452.5 4441811 6944906.9 5102219.7 3825841.1 5230393 5942646.9 7635631.9 7179354.6 5688696.9 5433248.8 6149935.3 4347030.4 4882838.1 7194601.5 5260504.2 3919084.5 6292536.9 5291344.8 4383844.3 2779783.1 4915498.4 4010875.4 11825349.9 6155177.5 7076895.1 6527511.9 6020542.8 4113184.5 4618378 4850918.5 3980689.7 6998010.3 6690128.4 0 5883067.2 5477367.9 5986269.9 4163389.8 5392425.7 5081247.5 5044286.1 9263828 4595055.4 4248301.3 1440047.4 1743422.2 4994459.6 1171043.8 5074183.9 6048926.9 7839924.7 10558805.1 4760969.1 7339451.5 3248396.7 5067707.2 4792112.7 3575993.4 5517708.7 4127120.9 5969079.5 6070940.7 4779731 4146163.4 6812278.4 8735260.7 7117639.7 6314528.6 7134593 3857136.4 1828717.8 5716714.9 4843995.7 7250192 4190258.2 5576218.8 5152404.1 4211629.1 5412404.9 4433094.2 5227331 4362342.6 8315035.9 3765020.9 6738745.9 3859907.6 3809516.6 6397215.6 3083413.9 3916509.9 5263109.1 6139381.5 4716881 4567762.7 0 0 2705847.9 2829546.1 5322806.7 8671981.6 7322143.8 7316425 7549604.2 7615879.7 7280021.5 5025685.7 5578670.5 7165728.8 4099784.8 6536414.6 4928881.3 7829939.7 5688439.6 6122715.1 3726701.7 6164653.9 4570303.5 5538111.1 3042488.1 3248493.4 5301671.3 5175500.6 6996197.8 6978572.6 7009036.4 4461920.7 4477348.8 1552657.5 4590626 5024878.8 0 3744366.3 3967193.2 7746945.8 4866634.2 4411299.9 7218440.1 5979668.2 4883442.6 2677906.1 2699272 728425.2 3770559.1 552.8014_57.7 C17468 Methylprotodioscin M+ACN+2H Unique NA 552.8014 57.7 4 552.9737_60.1 0 13189266.8 7369671 7089351.7 4092268.4 1135349.5 425786.5 0 0 1614434.9 0 0 0 0 0 832207.3 823179.8 978509.8 1378445.5 1135371.2 1371228.1 0 0 0 790040.7 6459014.2 10288144.9 1007496.6 1798920.9 440254.7 0 1352100 1975418.9 1227039.5 0 0 1176006 0 2835355.5 2138594.9 746313 1326783 957070 997427.9 0 1166750.3 1518103.9 1606999.8 7059458.8 7973607.3 11703474 13007518.8 0 6727826.9 1648515.6 805129.4 2095224.7 965008 3521715.3 0 2198934.7 0 0 0 1351422.8 841256 2633287.8 1668760.6 1278262.9 1163771.9 0 0 1031810.9 1018565.2 6896102.5 6197491.7 568718.8 0 1116737.2 453591.9 1033828.6 0 4012307.2 0 0 0 0 834825.6 1895433.7 691155 0 665830.9 1067980.2 0 2250995.1 0 1767972.7 7497578.2 6833910.7 14043463.4 14180621.6 7117446.1 6047212.4 0 1074355.7 0 1200209.8 1310199 0 3326522.5 1196160.3 0 3333427.4 1248539.4 1210270.1 1305105.2 0 0 0 1000058.5 2674369.6 982225.3 1421992.1 7349865.8 969648.3 1022931.1 0 0 0 1098357.1 0 535390.6 0 1072043.5 2133647.1 0 0 0 630947.3 0 933598.5 1519514.3 0 445353.8 2437235.5 0 6828318.5 7342988.4 12775719.2 11239463.3 5903271.6 8301148 3932312.8 0 0 0 0 0 1192917.1 0 0 911095.4 0 0 0 0 898483.7 754732.6 0 0 799037.8 0 0 6388652.5 8457302.4 0 1046775.3 0 1012506.5 1054724.1 891391 750769.6 150885.6 859045.8 0 931464.8 0 738481.6 0 0 586552.2 0 1119786.7 931015.1 1349342 0 7819062.5 8131549 10742065.5 9264771.3 8475381.2 7216667 709158 0 0 0 0 0 3113259.9 286153.2 0 0 1083172.8 0 1240781.1 1040437.4 1146598.8 1139966.5 871499.1 0 1226550.7 475092 7013320.7 8915465.1 946450.8 968373.3 0 0 0 996527.1 1152206.1 2473319.4 872109.1 473148 0 0 1359916.8 0 1623520.1 768377.4 0 0 0 8530663 7101902.1 12986087.1 0 552.9737_60.1 - - - - - 552.9737 60.1 4 553.2549_25.2 7671131.8 3650052.6 654129.3 665241.7 4068087.8 5522490.5 5394217 7065207.3 6124359.3 4261436 2403897.6 4371699.5 5728506.8 6472107.5 5658089.4 5374831.8 7740303 5447318.8 3462592.1 7912425.5 5775405 5699988.7 6595312.6 3285280.8 10618616.9 1237223.5 721562.1 6331918.7 4740499.8 5389748 6122234.8 5738850.1 3162116 4140459.2 5915208.4 4166602.6 7719058.5 5155804.8 6954471.7 8103544.1 3900741.6 5063158.9 3203742.4 5473915.2 3500054.3 5394472.9 4562002.1 3927660.5 1741107 655188.3 2208846.7 1319659.3 2397078.3 538227.8 7413978.8 4782508.3 4958726.2 4613051.6 3873805.1 7047826.6 4745148.1 7434099.6 6103433.1 5633962.4 5144483 4266015.7 5226044.6 7149229.6 2631003.9 7675563.2 6694465.8 4801115.9 5165665.2 5883323.7 8676852.7 0 4456063.2 3619903.5 6227802 3558770.4 7046636.6 6145037.6 6509271.8 4558393 3171717.4 7238130.4 6175719.1 6211251 8184596.4 4845329.3 4822554.7 3372913.9 5355523.6 6243323.7 4033013.7 4028902.4 4090664.4 0 0 2421646.9 1411406.5 0 898164.8 6494023.8 4498950.8 4200300.9 5232017 4555305.7 5082458 7377666.8 6557825.5 5569416.3 5094559.2 6353440.5 4229873 4638790.3 3353522 4854998.5 3855361.5 5383559.5 5646369.5 3452685.9 5032745.5 0 4108641.8 3712466 4031438.4 7870832.4 5080253.2 4668576.8 4623103.3 2551846.1 3810437.4 4635407.8 4835747.3 4540305.5 5736615.9 16126472.3 5689543.8 4345047.9 7020937.4 4041224.4 6183936.1 4979289.7 4338202 4839244.7 0 0 1894149 377683.6 0 0 5252171.9 7185411.2 2724549.6 8952646.2 3381326.3 8989832 5134378.2 5484176.4 4829521.2 6784856.5 7033273.9 5935878.3 5102714.9 7325738 5261271.6 4684962.6 4325348.6 6303781.8 4946070.6 4139218.4 5701401.1 1927356.6 883861.3 2423201 7531108.9 5092753.4 4613052.1 6767177.5 6045289.1 5571400.5 6694230.6 3293596.1 6579709.2 5814818.4 4718556.8 5060009.2 6909546.6 4708379.4 4531570.9 6837592.4 3961142.7 3817553.5 7055733 4863593.6 0 0 1750514.4 1890010 0 296602.6 4929714.3 5343232.4 5993817.5 3061680.7 5076186 6507302.9 4497843.8 4866403 8522157.2 4192824.5 3249099.4 9364557.9 3898919.8 4752205.7 2871095.8 4406699.8 9120450.8 6631296.9 6527070.3 4398900.7 0 737858.7 4432895.8 5907026.1 3731998.1 4255484.7 6037659.4 4834036 6754623.8 6104081.4 5296105.9 5770216.2 0 6753606.8 4756434.1 5976411.9 7360732.7 4978211.4 7246665.5 3897066.8 7750662.1 585032.5 982927.7 1356273.1 3943005.4 553.2549_25.2 C03514;C08788;C08997;C09004;C09009;C11629;C11688;C19526 Limonin;Evodin;Zapoterin;Butyrylmallotochromene;1-Butanone 1-(6-((3-acetyl-24-dihydroxy-6-methoxy-5-methylphenyl)methyl)-57-dihydroxy-22-dimethyl-2H-1-benzopyran-8-yl)-;Drummondin A;Isobutyrylmallotochromene;omega-Carboxy-N-acetyl-LTE4;(7E9E11Z14Z)-(5S6R)-6-((N-Acetyl)cystein-S-yl)-5-hydroxyeicosa-791114-tetraen-120-dioate;omega-COOH-LTE4NAc;Asperlicin;Sudan II;CI Solvent Orange 7 M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+ACN+H;M+NH4;2M+H Multiple InChIKey=KBDSLGBFQAGHBE-UHFFFAOYNA-N;InChIKey=OZGKITZRRFNYRV-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA 553.2549 25.2 4;4;4;4;4;4;4;4 553.4333_26.3 6031541.5 0 0 0 7692567 11908754.5 9833454.5 5252516.4 11183100 6914004 5481764.9 11327809.3 0 5855337.9 13380766.8 6376583.8 5578011.4 8076041.8 6232682 10134030.1 14161599.2 11753154.1 14681538.1 0 6613597.5 0 0 3367718.2 10512429.9 5644414.9 5811082.7 4814712.4 4941137.8 17843566 6942550 3789483.6 0 8378220.7 8990312.5 8187360.3 8005535.4 14040921.2 11672649.9 11729560.1 5433238.7 13331611.3 13764084.5 17158491.4 0 0 0 0 0 9582669.9 5101936.3 5041943 6306620.1 4765375.8 6330491.8 7099691.8 9387475.4 4418053.3 5671319.6 5618476 9425745.4 8146124.8 9949293 5119816.1 8669823.9 11009455.8 4790565.9 6183947.2 11695513.4 18772886.9 0 0 3293230 9729189.6 6636392.7 7615072.9 13300269.2 7491758.3 4739630.2 13447123.3 13628080.7 11212245.3 11058175.7 7134042.5 9009710.1 12532574.7 12476993.7 13022509.5 10504505.4 21178477.9 11796556.9 8860183.4 12128341.9 0 0 0 0 0 0 6487752 13390807 10580606.8 5777233.1 8574226.1 11281427.4 8143429 7020733.5 9563703.4 9426626.4 11212485.2 5886721.8 10951928.7 7510708.9 7683334.1 10758865.4 16925684.5 2091444.2 5994504.7 13276989.7 0 7001490 14976113 8564810.1 7571071.8 5442063.6 7574542.9 9706404.4 10536953.3 10273992.1 10881226.7 11623436.2 4968012.9 4805808.6 0 10599871.9 14668387.6 4660899.6 18854191 1594962.1 13891649.4 6544690.9 10678413.2 0 0 0 0 0 0 5762746.3 4728085 8048631.4 6290502.6 8461718.4 4530089.2 5034227.2 7574381.7 7500709 5173366.6 1641158.4 9698566.6 8160475.3 14221791.6 11394927.1 7946120.6 0 14255195.9 11884238.6 7577218.7 6117063.9 0 0 0 0 6281549 10200407.3 6054079.5 9294506.3 12958122.3 7223159 5683836.8 9873361.7 5762079.4 15845909.8 18224505.2 7652633.3 14219404.7 6235776.8 5712051.6 13290222.5 10733878 14393442.8 6887871.6 0 0 0 0 0 0 6039825.7 16061537.2 8696854.1 5891030.4 8126917.2 7092513.6 10295028.1 5897045.3 13465926.9 15628533.1 11747441.4 4001873.8 9918070.1 13496343.6 14206207 4936070.5 7005537.9 10566631.2 10422726.8 6983303.1 0 7826217.3 13979221.6 14133283.6 7806584.1 9016228.4 7339579.3 8131020.1 5124131.9 8915703.9 8097424.4 7752523.4 0 13722993.6 7857943.4 22016999.1 0 9117391.1 5965650.5 5544538.8 5584710 0 0 0 5167269.6 553.4333_26.3 C14495 Eburicoic acid M+2ACN+H Unique NA 553.4333 26.3 4 554.0451_70.2 0 0 0 0 0 0 0 0 0 0 897196 0 0 0 489061.6 0 416945.5 666291.8 672957.7 0 0 0 0 0 0 386040 0 1658759.7 0 898819.6 524894.9 452630.3 0 0 0 716604.8 724172.6 0 0 6541137.1 0 0 0 0 0 0 0 0 0 663787 397142.7 172083.4 668813.7 2143524 2286224.5 136058.5 0 0 176767.2 0 798162.6 1601053.9 297331.4 0 667784 0 0 3425103.1 183688.4 0 1148236.7 0 4177560.6 0 524891 679228.1 0 151150.2 172363.3 0 748273 0 0 0 0 0 2013942.9 2495656.7 0 520279.6 0 265969.2 2302225.4 364911.4 171160.9 0 0 0 0 1100120.3 0 731742.6 0 491741.1 0 3394530.1 369865.5 291711 230521.1 0 409049.3 477164.3 0 363972 355071.6 0 452405.1 5230597.2 295720.7 0 0 621470 0 340895.5 635291.5 0 0 0 540583.6 428149.6 3701018.1 2178726.3 0 507875.1 0 0 5293526.1 0 0 0 0 0 0 0 0 0 0 994294.9 536185.3 137089.7 828497.4 0 0 0 166792.8 0 0 0 0 0 0 0 6018694.2 0 0 233417 1838758.3 0 502383.7 423338.2 0 2968788.2 0 0 0 1065585.1 619588.4 502323.7 0 0 569361.8 0 0 0 0 0 0 2206880 376219 0 0 3905409.2 0 621062.9 0 0 0 0 281868.9 0 278815.5 0 646040.5 0 366599.7 537982.7 458524.1 658220.8 425027.6 64030 0 310090.4 3246733.7 0 718966 862880.3 420001.8 618557.9 249518.5 1328763 560645.6 0 630140.7 3194890.3 556968.5 0 826897.6 1556772.9 0 458006.7 567193.7 0 0 0 0 0 0 2315094.3 590505.1 305429.6 0 0 0 0 0 0 5958309.1 554.0451_70.2 C11585 4-Methylumbelliferone sulfate;4-Methylumbelliferyl sulfate 2M+ACN+H Unique NA 554.0451 70.2 4 554.1758_24 1501520.1 1293413.2 0 0 237097 208686.7 1261020.9 167518.8 1529912.5 500013.7 0 244272.1 192359.3 134565.5 407362.8 745207.8 459286.7 551455.5 233853.1 78364.4 45866.1 282416 464441.6 72624.2 195793.5 0 0 575621.7 28854.5 131480.1 124348.7 1151978.3 0 685565.8 245272.5 0 979945.5 12710 0 0 91305.5 795752.7 3077.3 125223 0 0 16636.4 0 0 0 0 0 0 0 0 0 0 0 142419.8 0 0 0 0 0 0 237777.4 90732.5 0 0 0 0 97559.6 0 190370.5 0 0 1223548.6 397292.6 136185 102047.8 317410.7 0 0 0 310610.5 363739.2 433113.5 0 390728.9 373020.2 750696.1 428504.4 1990978.9 194094.5 380788.7 0 0 0 0 0 0 0 0 0 0 0 0 103656.9 0 0 387827.3 215077.5 76684.5 140810.8 0 0 0 0 0 0 317655.8 0 0 0 0 225537.8 0 324730.2 272767.1 273050.9 0 483343.3 227510.7 707295.1 0 0 480171.4 624039.8 0 2289782.7 182801.5 272201 361676.5 183841.9 0 229534.6 0 0 0 0 0 0 0 0 0 1257015 97431.9 207733.4 0 283743.6 150467.9 216888.4 401477.1 246070.4 0 0 145786.2 1215172.5 169324.6 0 331911.4 0 716664.6 0 0 0 0 0 166507.2 1062197.4 0 145676.7 253092.9 154803.7 0 2101487.6 0 0 0 239926.4 235822.6 255544.1 0 466111.2 277338.6 293492.8 0 0 0 0 0 0 0 123357.9 125166.3 1429135.8 0 0 1095610.6 126493.2 0 0 0 0 89592.3 0 0 0 180015.8 0 1367888.2 76271.5 0 0 83891 288531.9 0 277518.3 0 0 0 421456.9 101276.9 198496.7 1232023 133577.3 0 0 211762.6 177626.8 657167.9 128880.1 0 0 0 0 0 554.1758_24 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 2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H Multiple NA;InChIKey=DXDRHHKMWQZJHT-FPYGCLRLSA-N;InChIKey=FURUXTVZLHCCNA-UHFFFAOYNA-N;InChIKey=URFCJEUYXNAHFI-UHFFFAOYNA-N;NA;NA;NA;NA;NA 554.1758 24 4;4;4;4;4;4;4;4;4 554.1974_105.8 0 0 0 0 98157.2 0 0 0 0 0 0 0 106621.9 0 140182.9 0 0 0 0 0 0 0 0 732449.9 0 0 0 0 144824.2 255619.3 0 119148.7 0 446859 0 0 0 0 0 0 171150.7 0 0 0 200349.4 236968.6 164778.3 164274.1 0 0 0 0 0 0 0 0 153530 0 341496.2 0 243192 527093.8 218289.7 223695.1 257488 312503.1 300399.6 0 206043.4 338284.3 0 228069.2 226285.9 469500.3 0 0 0 173972.4 97948.1 63394.7 0 0 0 0 256814.5 175984.9 0 0 27442.3 0 208010.9 0 81956.3 0 233054.8 0 227282.5 0 0 0 0 0 0 0 342269.1 0 267317.5 37807.9 225799.8 108089.9 0 0 0 90870.6 0 0 190768.9 0 0 326346.6 0 0 0 0 0 195040.3 0 0 0 0 0 0 0 0 0 0 0 0 0 363874.9 0 0 0 0 0 260940.4 0 0 0 0 0 0 0 0 0 0 209745.2 0 0 118502.4 226794.6 0 177454.1 0 0 0 0 503081 0 0 0 0 126517.8 0 0 0 479293.6 0 0 0 0 0 0 157092.6 0 0 0 0 0 191900.1 130425 18413.9 0 0 0 0 0 0 0 0 0 0 0 0 201914.1 0 343953 0 124314.3 266389.7 0 0 197622.3 0 85147.2 0 0 726384.9 0 0 201932 89373.4 0 0 0 210288.4 0 118980.9 0 0 0 0 0 0 0 0 0 0 0 0 75309.1 0 0 0 0 0 0 554.1974_105.8 C05841;C18641 Nicotinate D-ribonucleoside;beta-D-Ribosylnicotinate;15-Demethoxy-epsilon-rhodomycin 2M+ACN+H;M+H-H2O Multiple InChIKey=PUEDDPCUCPRQNY-ZYUZMQFOSA-O;NA 554.1974 105.8 4;4 554.2581_28.9 2975522.2 0 0 0 1806618.7 0 9886930.3 468188.7 2761076.7 0 22283152.2 0 1934661.2 2679308.1 1940632.9 1103463.8 1829121.3 0 0 315022.2 828732.1 7736795.5 6948533.8 0 6656980 0 0 897887.9 0 7261728.1 135488.1 3451680.9 0 0 1399711.7 295403.8 64676.5 1447794.8 33154064.7 1715915.2 0 2011410.6 2922669.2 154543.6 0 315269.8 0 0 0 0 0 1631721.6 0 0 970501.5 113127.4 0 371190.3 54558.4 2005421.1 1393198.7 6960760.3 3589490.3 2218567.4 2702715.8 879247.4 1097507.6 5114324.3 0 304497.6 862865.8 98425.8 1131993.6 978496.2 4186637.7 194804.6 20137511.8 0 369117.3 709787.9 3388829 14244632.6 3471650.2 2996164.1 913828.1 3099613.2 1451571.1 19455206.8 2428048.2 1907694.7 1957398 52662 757940.2 4950701.8 1232348.9 0 476565.6 0 0 0 0 0 0 5897146.1 1242759.1 7263272.5 1764813.6 737366.2 5713533.8 3173470.5 1668078.2 0 565553.6 4526651.6 0 3450570.7 0 721235.4 1555463.1 0 5764500.2 0 8260759.9 2722033 0 0 0 16674797.3 8639461.9 25994 370496.6 0 0 0 12407046.6 1262780.1 5463866.6 0 25115232 770717.6 1846343.4 0 1120268.5 0 0 0 0 0 0 0 0 0 45063498.4 1882007 0 2319475.5 1196407.3 2099348.6 1593570.4 1479316.6 1587958.8 1835056 1938114.5 1326049.6 1292357.9 1517055.3 1369881.6 1251388.3 2977853.7 5429714.2 1618868.4 1915502.7 1720789.2 0 0 1721144.4 1323669.1 1788688.4 1335238.5 1503212.1 1439332.2 1613357 1768786.3 1017482.8 6664340.2 1813871.5 1394667.8 1618610.3 1875529.4 1574502.6 1725912.4 2284180.3 34791403.5 1004785.9 1629198.6 1479592.1 0 0 1023982.3 5900430.9 0 0 205827.1 12583.4 1325048.8 9382201.4 1704686.9 3490682.3 0 0 2863089.6 2941679.8 951421.8 4656336.7 5673687.1 2312520 0 0 4103234.9 518934.5 2700014.2 0 0 2085058.4 2145130.7 110271.4 5374203.7 254778.9 6323370.7 6128122.9 30971027.6 1957690.2 3681955.3 6316073.4 0 1309641.2 528555.3 447187.3 3022956.6 0 3037020.6 0 3362457.7 0 0 959661.4 0 554.2581_28.9 C06975;C08731;C08777;C09505;C09650;C10267;C10272;C10287 Echothiophate;Xenognosin A;Quassimarin;Broussin;7-Hydroxy-4-methoxyflavan;74-Dihydroxy-8-methylflavan;Loroglossol;Orchinol;910-Dihydro-57-dimethoxyphenanthren-2-ol;Pterostilbene 2M+ACN+H;2M+ACN+H;M+NH4;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H Multiple InChIKey=BJOLKYGKSZKIGU-UHFFFAOYSA-N;InChIKey=LOHIEGDVOARVPJ-NSCUHMNNSA-N;InChIKey=FXMIXHYJCNZLFE-UHFFFAOYNA-N;NA;NA;NA;NA;NA 554.2581 28.9 4;4;4;4;4;4;4;4 554.4152_66.7 536026 9719086.5 6294456.2 3869506.4 7276914 9240138.2 4028068.4 7753443.2 2082978 3716508.4 5795361.1 5614917.3 6993904.8 3046434.7 1643512.9 2892972.6 2764882.6 5392033.8 14419125.7 8668241.5 3777000.8 3783299.2 2084164.7 2524902.3 3736377.7 9638171.3 3078548.7 2052581.8 6344474.7 1021065.9 8836485.3 3308765.8 1586908.5 2378542.8 1690623.2 4501953.2 4979738.5 17528474.4 4506976.9 12514318.6 1092870.4 2649688.4 2582786.9 3018203.5 563444.1 4689128.8 14555940.8 6212032.6 5460965.3 1899326.2 3415521.7 2039679.5 2386792.9 15835656.3 2317598.6 6300570.6 5948082 2244163.2 1033448.9 2906319 1617675.2 2600916.2 8771871.3 2203442.1 2339639.8 3302208.5 4522269.9 9893886.2 4070102.8 8752887.3 544352 9238989.9 1376064.9 3061005.8 4148899.1 2695471.1 6043712.3 4540418.8 4755696.4 3657102.6 3932740.1 707295.3 1358478.3 8750683 9303502.4 6863758.6 12109977.8 154978 10959988.2 2497018.7 347354.8 7070997.8 2862166.9 8968286.5 10762313.1 2420921.2 4840307.8 8914680.8 3019233 9725239.9 6870313 8995853.9 6823770.8 1576232.1 1949168.4 1723758.2 5740282.5 8517311.7 3137119.1 4760112.8 1391305.1 1470759.8 1848961.1 8007435.4 3170687.4 1279405.6 5528813.5 1922270.4 5584607.9 3804576.4 11906476.1 11302176.7 4446998.1 5102053.9 3910676 5494728.1 1498010 5438649.1 989057.8 14133350.8 1540010.4 4936271.7 6539569.9 1579340 3112460.7 15098904.6 4648468.6 0 17301628.2 3386720.9 2454692.2 3508097.2 1698322.8 5251944 3511371.2 3635211.8 2181354.4 5474422.1 5292194.7 3847017.9 9547628.2 5226012.3 2268431.4 1949268.1 2506781.1 4070086.4 3453911.9 3215335.8 7512311.4 2357557 9319706.4 4026629.2 2573350.4 4252678.6 2336004.2 2075868.2 7221487 4448676.3 2920052.1 2841968.5 4439199.4 5110714.5 3922298.5 3132050.7 2457331 2116330.8 3982912.2 4875731.9 2875482.6 5237072.8 16367570.5 3971872 3383062.6 2773591.8 6685042.7 3842850 3342923 3267337.8 5536553.3 2224876.4 2351824.1 21876110.7 14764483.6 5390615.9 2626578.3 6460165.8 4203758.5 6054437.4 10662338.3 9056295.2 242794.2 3958877.5 2873985.3 1707242.6 2692876.2 1055144.1 6030247 2091517 5004058.2 9105771.5 8329548.5 8460213.6 6259425.4 5552685.1 1329728.4 1272037.1 1219241.6 468855.1 8395882.2 5342362.3 5505437.8 5230253.4 2904274.2 1652887.3 7690660.9 3267165.1 17453371.1 12430149.8 4258124.1 9485145.3 1610784.5 8984633.8 3736094.2 1003598.2 0 4788519.2 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1331174.7 0 0 2123973.5 6990522.4 3685477.4 0 5192743 151237.2 4774032.6 1031947.5 3312495.1 1589325 2499782.2 4286097.3 1526656.7 1508786.1 2758.1 4532293.9 0 1014442.3 1119889.7 3555626.3 0 0 69284.6 0 0 1192449.8 0 1302703.6 4342823.1 4013551.2 1289960.9 1423647.5 4024654.2 4301748 1615259.2 3115000.2 1566782.8 2167320.7 4433269.3 1846074.4 1590874.2 1076271.2 1510545.2 1567486.6 4204100.7 871816.9 3401574.3 914238.2 1242218.5 1575808.3 10791511.6 2844059.2 4244890 3624218.6 2060959 4843512.3 3683355.4 3246083.6 1719019.5 6108923 1724633.3 0 1420883 4601576.4 2958539.1 1524044.6 2052508 3025711.2 3463139.4 1417447.2 0 0 0 0 725484.3 582896.5 5969218.8 4150958.3 6202825.1 337991.2 1751099.1 3008507.8 2400920.2 0 3673608.9 1667408.7 482089.7 1281136.2 5544129.9 2827827.8 3678723.6 3188380.8 1818039.9 2256422.2 1315407 1630990.3 2980623.4 0 669386.2 2542059 1735624.9 2231094.5 3591365.5 4258817.4 1996953.9 2158428.9 3656620.9 1925659.5 4448639.3 2449201.9 3956966.9 1461003.5 3191593.8 608471.2 2188156 2073190.9 6478425 3486071.4 3079166.9 3448313.4 2939633.3 0 0 0 242900.2 0 2869574.5 2524851.3 2745015.1 2847987.3 2058421.8 4201098 3138272.6 2182434.9 2633441.1 1999277.9 1315077.1 1966804.7 0 3464386.2 3039693 8312555.7 1483225.2 2833025.1 3303189.6 2237739.1 0 0 2819504 3962600.7 3965396.8 611154.2 1002683.2 2353927.1 8556192.3 1594144 1091776.9 1328210 0 3519145.3 2305436.6 4562904.2 2481613.2 3623793.8 1238451.8 1508237.2 3145843.6 1316268.9 887745.1 0 6769070.1 555.0877_51.6 C04630;C06837;C19961 UDP-2-acetamido-4-amino-246-trideoxy-alpha-D-glucose;UDP-4-amino-46-dideoxy-N-acetyl-alpha-D-glucosamine;UDP-N-acetylbacillosamine;Azathioprine;UDP-4-amino-46-dideoxy-N-acetyl-beta-L-altrosamine;UDP-4-amino-46-dideoxy-beta-L-AltNAc;UDP-2-acetamido-4-amino-246-trideoxy-beta-L-altrose M+H-2H2O;2M+H;M+H-2H2O Multiple NA;InChIKey=LMEKQMALGUDUQG-UHFFFAOYSA-N;NA 555.0877 51.6 4;4;4 555.4401_25.7 1129674.4 1370877 0 0 3690613.5 14283742.9 8151696.1 9381506.7 18360484.5 13447957 6676670.3 11077848 1053663.3 263473.5 7588207.5 5320947.9 1667576.9 4785913.8 5239448.4 7876881.8 8581049.1 5999460 8032220.9 1556548.5 4397541.6 3766262.1 518060.5 5957198.9 6728674.9 5815646.3 1612330.6 9119643 18132664 8352341 284587.4 13044366.1 2402205 6435633.3 3864783.7 2002142 11385632.1 13794531.5 10191913.9 7178864 10031406.3 16254501 8013748.3 3233183.7 0 0 1423060.8 2665473.7 989363.4 1435125.2 5085666.4 3146747.8 3445390.7 3197492.7 6391201.4 12781529.9 1533471.4 7405852 3850579.8 4797055.8 1780618.4 8755128.5 25753203.3 6282264.2 9511651.2 3315596.1 6668680.2 3744796.4 14463216.9 3164308.2 802285.3 1998253.6 2200641.6 14441556 4617522.9 6291203.4 5822598.6 5145924.8 3295921.5 6491754.4 7704542.6 23759399.5 7823811.6 3386244.9 14763011.9 2447842.4 2453213.6 6669807.4 4260941.9 2787015.9 6573636.2 5530231.9 10802263.2 2814414.4 0 1991834.8 0 0 0 8817572.5 6895262.9 4259287.5 4510882.9 1500784.4 5148302.6 9120609.7 2882355.3 12146505.8 6568593 1693918.7 7089411.1 3883870 13239074.1 6161663 2881213.1 15417791.1 1946295 9726458.2 8743841.8 0 12546431.3 3872702.9 4096015.1 6474625.3 4494904.8 6458056.7 0 16916192.3 4476865.8 13484404 1174589.1 9582205.9 3269720.4 0 12309561.7 4561737.5 11548758.2 5236282.5 2398846 2682370.6 16739214 2932012.6 4274695.5 0 800878.6 1280401.4 1470787.2 0 10307561.1 244927.9 15776130.6 2755019.3 1223215 4221978.7 3228515 3804459.8 7150840.7 10310642.4 3374389.6 7646145.3 2261334.8 9041902.7 21883214.5 9219065.5 12776636.2 1439524.8 5436149.9 5010079.4 6392024.2 2083634.3 11768138.1 851430.7 7811893.8 3396103.9 1968586 6777047 11342137.6 5350189.2 8105140.9 1161253.7 11308057.2 3059294.9 6311797.4 7370921 523402.9 7471453.1 7912177 1446664.2 16379680.6 14948381.5 6881029.7 6488528.4 1053844.3 0 1637471.1 2192607.3 3966237.5 9816847 5458474.8 28479912.4 8648891.7 5410601.7 7136358.6 4529231.6 6446257.1 4072386.2 11060492.5 12330295.1 10419973.9 4527613.7 4910325.4 4288666.1 10132143.8 4369038.4 3191302.7 10018006.5 9564871.6 6663920.4 1524507.6 1813867.6 28722455.8 4949851.6 3224224.3 4621537.2 4209877.4 3726802.4 4208553.5 3395170.1 2755693.4 4291002.3 0 5007096.5 6806888.9 4991363.1 3360551.8 5581355.2 4165645.9 6415484.4 7707797.1 6265472 6347664.1 1927893.7 2522031.2 555.4401_25.7 - - - - - 555.4401 25.7 4 555.5534_23.4 418885.2 526454 225770.2 1262944 491367.6 782137.7 629308.6 706883.9 812191.8 1169068.4 641842.9 729198.7 936579.2 699688.5 771166.1 802284.4 843264.7 751974.1 718893.6 701486.9 724044.9 812979.4 876001.4 965675.7 740330.2 131223.3 1011805.8 940335.5 895186.9 625504.3 630360.1 669699 691969.2 436984.7 601484.1 595511.3 579382.1 674957.9 977011 522524.5 774062.8 684689.2 618840.3 405829.8 563141.9 1065253.1 368943.7 1804188.6 138089 488221.7 123801.9 533406.1 89395.4 49812.4 1345700.4 703174.9 639824 1117727.9 858337.9 744155.9 651472.7 1235966.7 811370.6 1018665.6 915611.3 832269.2 912715.4 726873.8 738191.5 688120.5 985898.6 682963.4 775972.5 681027.7 95235.9 46934 663058.2 506686.9 772078.6 580496.4 829229.1 681721.9 374879.8 648243.3 627413.4 508905.8 667571.4 556475 703747.5 721620.6 750191.9 687372.4 659057.8 770339.4 586346.7 683740.9 594123.1 77440.6 1166667.7 282038.1 401455 36526 701732.9 758357.7 777358.2 866592.4 643574.3 1218794.4 604460.9 294098.2 956917.5 752529.2 764870.4 603781.9 352895.9 736935.7 302446.4 570549.7 780023.3 719681.1 837725.3 412904.6 741229.6 37319.6 636943.3 390750 0 486610.8 742840.1 540354.2 754983.7 831204 513383.5 842108.4 900896.7 1404886.5 887102.3 0 769305.8 488017.7 565936 649346.7 595125.4 651532.9 681796.6 428114.9 0 0 101681.2 297134 52628.4 541572.6 1112358 1021125.5 965146.2 1011456.6 922064.7 827040.8 772148 701411.8 647348.1 927247.7 1001524.3 732059 898040.9 1139373.1 706546.6 1293418.9 0 912294.7 755947.4 752132.9 876261.4 29553.5 116610.4 800216.6 732225.3 567511.1 675021.4 649525.1 0 306025.6 805723 719031.3 479142 637226.2 753169.8 596289.9 628819.9 635915.3 549799.1 730310.3 513275.4 578580.7 804645.2 569288.1 89027.5 192197.5 1119375.2 1123004.1 588467.5 1013961.7 810734.7 761599.7 779075.3 1190356.2 823038.9 661831 761617.1 1084113.5 766477 688402.2 873301 759368.2 940876.6 296351.8 560085.7 654199.4 873096.2 810426.2 507624.8 563659.9 0 174948.1 623093.3 330182.9 217952.3 859735.5 552511.6 885344.7 713638 447183.7 768238 507309.8 0 496901.6 737422.1 302964.8 534364.6 955747.4 811928.4 717528.5 857452.6 0 0 0 154455.4 555.5534_23.4 C19133 Piproctanyl 2M+Na Unique NA 555.5534 23.4 4 555.9585_66.8 1557645.2 1675997 691214.8 1142202.6 1957849.3 0 5791660.7 1268409.9 3570715.8 3743571.9 2924452.8 3161848.5 9410709.8 1121284.2 1217219.1 0 0 3108538.3 4091207.6 3619059.6 4135241.2 2324200 1361222.5 0 1139670 1432828.4 0 1863130.7 2738518.3 0 1329666.2 0 1906608.2 4118339 1517229.5 703025.5 669485.2 1343920.2 4270826.1 2687972.5 1165182 2732104.1 6438150 3725896.7 3922708.4 1647329 0 5558293.6 0 2956851 695003.1 1736769 0 2681966.1 2283353.8 2085218.3 3264171.1 4393713.4 2849807.7 1928134.1 2600202.4 3087901.8 1161166.9 2613712.5 1630996.6 2868470.4 1424433.1 3564595.7 2266660.7 2981948.4 2532986.1 976654.4 3185623.6 0 11668700.3 0 566393.5 4027370.5 3792759.8 6860584 2582635.4 2963479.8 2601948.9 1628674.4 2341585 4022215.8 2554054 2427454.9 0 2622204.2 947982.1 0 1346429.3 0 1847043.7 1222374.5 0 0 1387010.5 1615696.2 3023604.9 983735.7 1555501 1816717.1 0 0 4890851.8 1704476.9 1491646.8 5963903.5 342712 0 3867577.7 1498491.8 4256981.6 2143000.7 0 6550484.4 881259.7 45625.7 3404703.4 2081197.9 2755548.3 0 5093595.7 2642411.3 0 1549291.5 4839036.8 4118615.3 743345.6 2526258.4 4225937 2172337.3 1209880.1 1928128.1 1327469.8 1177306.5 1837585.6 1929773 2647848.7 3551481 447888.9 2511379.3 572053.9 6744023.8 0 2732940.5 1814143.7 0 2401814.2 0 2142688.3 2823132 4096880.5 483178.4 0 2178450.7 5069352.1 0 4815379.7 4282595.9 1007377.2 7702202.3 3350762.3 4262129.2 3217271.3 0 1105546.3 0 2552149.4 2426633.7 884010.6 540468.9 0 2623723.8 2332839.9 2905011.9 5571896.3 1877878.4 1462964.4 2859483.1 2653404.9 3161037.3 0 1367191.2 2567402.6 3355804.4 6082922.5 1090103.1 101565.1 1983602.9 0 2523208.6 781911.6 1824571.8 2020528 0 2576819.5 0 174445.1 1203857.2 2681924.1 1232768.9 2915978.9 2089685.1 2115836.2 9751611.8 4805603.6 1096996.2 3675775 801747.2 2672648.3 4709648.1 1251728.6 459894.3 1462007 2702081.7 649732.6 4239377.9 2798159.3 3517099.2 1921296.1 3183218.2 1317637 2939722.8 3121897.8 3341256.7 4281799.4 3849322.7 2812157.5 3297733 3322568.5 4061119.5 0 278931.6 1224823 860015.3 332900.3 2094045.2 0 5734535.2 4921230.1 2332077.7 1290250.9 2396816.5 0 555.9585_66.8 - - - - - 555.9585 66.8 4 556.0917_52 0 0 0 0 0 0 0 0 2626888.5 0 671146.2 1090354.5 0 769378.3 798660.4 664690.3 444547.4 0 568527.7 0 0 0 0 517646.4 0 0 0 0 0 385436.2 925312.5 0 1970857.7 0 4383114.8 1233370.8 613318.3 0 821521.6 0 1196840.5 1550245.4 0 0 0 0 767171 873817.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3625741.4 0 0 711247.1 0 0 0 771973 0 0 0 0 0 0 0 0 0 0 1032085.6 0 0 0 646510.2 0 0 0 530621.2 0 0 0 0 0 0 0 0 0 642003.6 0 0 886185.4 1011317 0 0 0 0 658208.2 0 0 0 0 0 0 0 622125.4 0 0 0 0 2604649.7 769688.7 3681439.7 0 1330697.5 386778 0 0 1187069.4 0 0 0 1006998.4 0 0 0 939671 134570.8 0 0 0 0 0 0 0 731430.1 0 685616.4 0 0 0 0 0 1156677.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1180348.4 0 0 0 0 0 0 0 0 3844903.8 0 0 0 0 0 856703.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1046584.1 0 0 0 0 0 0 0 0 0 2021994.1 0 0 0 225651.3 0 0 0 0 0 0 0 0 2275772.4 0 0 0 0 1143973.2 0 623282.3 0 451629 0 0 895971.6 0 0 0 0 556.0917_52 C15974;C15978;C18695 3-Methyl-1-hydroxybutyl-ThPP;3-Methyl-1-hydroxybutyl-TPP;2-Methyl-1-hydroxybutyl-ThPP;2-Methyl-1-hydroxybutyl-TPP;Difethialone M+2Na-H;M+2Na-H;M+NH4 Multiple InChIKey=OZAWOYZVNPQFFO-UHFFFAOYSA-O;InChIKey=CUBSXOWPMAOFDG-MYHCZTBNSA-O;NA 556.0917 52 4;4;4 556.2123_78 2135756.2 0 157246.4 0 1936001.6 1558587.2 2300075.4 1515721 0 0 1092004.2 1469422.2 1273359.4 2846490 1920318.2 1375023.1 1107241.4 1692765.3 1683289.6 2027695.5 1933904.7 3022905.5 1587605.6 0 2123965 0 0 1465908.3 0 0 1787691.2 1452033.4 0 1340914.2 1972427.7 2107733.6 930203.7 2280506.9 1249329.7 1282169.9 1701413.5 2572369.9 0 0 1425981 1808084 1254533.2 1212082.9 0 0 0 0 0 0 1510782.4 1205790.6 1281958.4 0 1627774.4 0 1802151.6 0 1342641.8 1632900.8 0 1960788.8 1341834.8 4872029.3 1549534.2 1845706.7 0 1638923.7 1916990.3 1728304.9 0 0 1621589.5 1822150.7 1789074.4 1684153.4 0 1633575.8 2041169.7 1425705.2 1748988.6 0 1493740.4 1687556.8 1612075.1 0 1623406.9 1283746 1506314.3 1775264.7 1068329.1 1684474.6 1726524.7 0 0 0 0 0 0 1575310.4 1792201.3 1597212.9 1447609 1975766.3 1463211.1 1168792.4 1646807.6 1590555.1 1753216 1858508.1 1542325.4 1470281.8 1372755.1 1281347.1 0 1570304.8 1505900.8 1481953.9 0 0 1563879.9 2138798 2535113.2 1166618.1 862331.3 1238449.4 1953461.7 4519146.2 2853979.3 1827697.8 1311068.1 0 1550378.2 0 1569846 1909238.5 1631861.7 1552985.9 1350049.9 1862808.8 1620017.6 2233009.4 0 0 0 0 0 0 0 376825.1 1659559.6 1139985.3 1399757 0 0 1584807.7 1949694.9 1601159.5 3514239.7 1770957.8 0 2605068.2 1497592.5 1496295.1 1623989.3 2185176.8 1377366.5 1889502.2 1202166.5 0 0 1242998.8 1603709.5 1698180.8 1660836.4 1452653.5 1597856.5 1386807.1 1328870.2 1388785.8 0 1171220.4 3259968.6 2005696.1 2080235.4 1561566.1 2005956.1 1332557.7 0 1588615.1 0 1477655.9 0 0 0 0 0 0 2298753.7 0 1884376.2 1662135.4 1978152.5 2031690.2 2206786.7 779348.3 1100613.9 2124159.9 0 2009212.4 646882.9 1859537.2 2028297.5 2042694.5 1914060.2 2182664.5 1646651.4 2297747.5 0 0 1979921.6 1639782.5 2629788.9 1546594.4 777862.5 1812796.1 1798243.3 0 1967767.1 1246354 0 1529373.2 1730136 1601733.6 1520965.5 0 1834735.1 1659254.7 976925.1 0 0 0 0 556.2123_78 C12475;C20689 Demethyldecarbamoylnovobiocin;15-Demethylaclacinomycin T M+H;M+H Multiple NA;NA 556.2123 78 3;3 556.2793_42.6 5826453.4 4792916.8 5111291.8 4658140.2 1568707.3 3283470.6 2768518.8 8061356.6 8118780.2 1926788.3 4479133.3 4465010.9 2622758.3 3369782.8 3114804.6 2219222.2 805009.5 2132895.3 1478794.5 2803798.5 2975861.8 1711991.5 2610139 2295149.5 4646147.7 5727631.6 5486906.6 4225054.8 2247234.5 0 1778336.5 6296083.8 3702690.3 1244642.9 5905605.2 4181453.6 2583232.5 5490536.1 4849086.3 0 6959943.6 3117206.1 2478307.7 2578852.4 1341277.5 3551001.7 5783844.9 3820644.7 5693850.1 5543660.5 6635305.7 3991027.2 4578413.6 3904377.2 4881766.3 2654246.1 3878975.6 4432824.8 1574741.8 5335832 4864638.3 3165919.8 2157135.1 4902866.6 3933849.6 3396917.3 5070760.3 2345169.9 2417611.9 1869949.6 4420075.5 2695350 2726128.5 5443447.9 3440043.6 4426042.7 2389952.8 2200270.6 3643154.7 2858647 6447315.3 1593308.2 6950874.3 1734686.6 3086594.4 5039785.2 3321968.8 1838003.2 6563527.6 1757289 8341028.6 5432531.6 11789941.3 3217626.1 2083271.6 4023642.3 3187804.7 4453373.5 4094211.7 5211722.3 5000354.1 5323295.6 4390893.6 2099276.1 2420206.2 3208585.3 3972661.3 3851069.7 2213581.9 3051737.2 4372177.2 8818146.2 5736872.9 2554428.1 5009426.7 1691490.8 3269566.1 2220781.9 2968898.8 3551275.3 1781129.2 2936633.5 3718270.6 4643505.7 3717345.5 3183549.7 7825549.3 3941108.4 2586092.7 2805106 2610063.5 4243290.5 4667547.3 11932759 2781845 3079867.7 1949738.2 0 3086713.1 3141886.7 5122733.1 2287933.7 2884654.8 2943789.2 4203824.2 5110586.4 5123041.1 5731292.3 5876037.7 4837268.7 6195454.9 5504613.5 0 2186147 6279615.8 4063842.6 3683188.6 2398674.2 2292246.4 7008097.2 3735795 2067703.9 3494035.2 3445873.8 3251782.8 4243648 3791892.9 3597189.8 7809560.7 3959331.6 2920312 1677475.3 3550175 4038660.2 4825472 2231773.2 4806089.4 7777595 2440355 3688467.8 7719257.6 3233363 2649838.3 1343909 1381825.4 2702088.8 3919232.9 2787455 1507209.5 3801657.4 2647836.9 2685094.2 0 2626831.4 2925797.9 3024536.3 7883772.9 7540928.3 6247707.7 4900206.7 5223108.4 4688427.5 3228499.7 4985033.3 5252813.2 3363322.8 2147579 2964184.4 6165017.3 2551506 4609517.1 5813796.6 4555678.1 5158929.3 2972641.3 2549445.8 4844167.4 1565534.2 3068403.6 5931052.3 2833311.6 2310715.1 4413406.9 4932430.8 4359387.8 4988088.1 0 2403614.4 2306493.6 2195031.3 2374956.3 2688972.3 2900734 1665784.5 13432592.6 2151631.4 4126223.6 4639900.5 2909572.6 2210036.8 4375166.4 3364848.7 2871325.7 4844304.9 4506599.6 5800033.6 2517522.8 556.2793_42.6 C17585;C17586;C17997 Butirosin A;Butirosin B;Oxyapramycin M+H;M+H;M+H Multiple NA;NA;NA 556.2793 42.6 3;3;3 556.4425_26.5 0 0 0 0 2734949.7 7811200.3 5049308.1 5966318.2 11331290.3 3772239.9 3402960.5 7027816.6 1754011.5 3733258.7 6688090.9 4455583.3 2805020.7 6270629.2 1693183.5 4906963.7 5011994.9 4159825.4 8093183.1 0 5073842.9 0 0 2184309.8 3683087.5 7163308.6 1784597.8 6493263.8 11682485.3 5018167.5 4557389 11466803.3 3448846.5 4596564.8 3172791.3 0 7884043.4 9834639.9 3839354.1 3888785.2 0 6446909.8 3895101.2 2494329.7 0 0 0 0 0 0 3032334.8 3667150.1 2920840.9 1118515.8 4634045.5 9010291.3 2976313.4 5854547.6 7746335.7 4138591.2 3084458 5535523.3 12836478.6 4465048.4 5826030 2089993.7 6212540.4 3329669.1 7517454.5 4182320.7 0 0 11281037.5 9356977.4 1815725.7 3615166.3 6341260.2 5038733.3 3482423.9 3044156.4 4192724.7 12889366 4497354.1 3005433.5 9711785.4 1861117.4 3472430.2 3184677.8 4797754.7 1928797 3198745.4 2239599.9 5324655.1 0 0 8097946.1 0 0 0 6632967.1 3291827.8 0 2184509.3 0 0 5610815.2 3025090.8 7490319.3 2201052.7 2896986 2523230.8 4321222.1 6923002.3 6786315.3 4176903 5891735.6 15423427.2 5364951 6399701.2 0 9522644.6 2156391.6 1671613.3 3640585.1 3365721.5 4309011.4 2792390.7 6604923.6 2793186.6 11030771 4667251.1 8381035.9 3002106.6 328941.5 6235859.6 1635794.8 6890020.6 3915355.5 4574241.8 3213698.5 8116909.6 0 0 0 0 0 0 0 4701552.5 3478217.3 6097738.2 4765940 2482358.5 4895241.1 4042142.1 3260880.8 4612786.7 3937191.6 23669082.9 5048029.4 9910780.2 5549583 6996860.8 4720050.5 4383061.1 3875872.6 4557967 4468743.6 3960421.1 0 0 3386646.6 3947655.5 3550723.3 3819818.5 5288614.5 4961854.6 4202589.4 4478107.5 0 4658895.9 3208867.2 5491475.4 4650672.2 4844199.9 3836329.3 5063525.3 4465833.8 0 5566616.2 3640286.3 4842701.8 0 0 5493121.4 5719029 0 0 3646956.4 14699962.6 6488306.8 3884734.8 8712178.9 5339109.9 4935692.3 0 7647586.2 6887913.9 6302512.6 4329487.7 3440175.7 2873123.1 5150080.8 3288085.8 3883419.2 6912860.1 5228414.5 4495239.4 0 0 17954489.2 0 3605138.8 2647964.6 3855539.1 1596894.8 3754126.1 2372071.8 0 3396660.7 1859566 3654534.2 5679701.3 3249440.7 3832079 4413742.4 3838867.7 3865603.3 3930773.3 0 0 0 0 556.4425_26.5 - - - - - 556.4425 26.5 4 556.4572_26.2 3651626.3 0 0 0 3968169.1 14437581.6 6262495 5574518.7 8033082.5 13375164.8 3409945.5 7042215 2820097.4 4317673.8 6625429.5 2898514.8 3092946.8 4509433.2 5905198.3 3818041.8 4979203.2 12485360.4 5713293.6 3466568.3 4517202.6 0 0 5930484.7 13977803.6 3204070.3 3142168.5 5590023.9 4759528.2 4331694 3640216.8 2906529.7 3309145.2 4975264.5 6516238.6 3148697.5 4281430 7344758 9208260.2 3386596.7 10051404.8 14469385.5 3715769.3 6275136.6 0 0 0 0 0 0 5168843.8 5272102.5 2419321.1 3439177.1 6951373.2 9468552 2949306.2 4956991.4 4724875.4 4062976.7 4766245.4 8790860.3 10282682 4550091.1 10583232.8 2182247.7 4129828.8 4725616.6 6141202.2 1419837.6 0 0 0 8019290.3 12410068.7 9228838.2 3885565.4 8180733.1 2426963.6 3553294.4 5095368 7346591.6 4860917 2354488.5 7221981.9 2125594.8 1421134.2 2911070.1 0 0 4560126.8 10680620.1 12993130.7 0 0 0 0 0 0 9062799.4 11128456.7 8510961.7 4069840 4799105.8 12117697.4 5305017.6 3358159.5 5567289.6 4596517.8 3228116.8 6770411.4 1605196 3783625.6 4807067.1 3484334 10417438.2 0 5031232.1 5084582.1 0 5091024.1 4054930.9 4948519.9 3860559.1 2522095.8 1497575.9 4953187.4 9072470.9 4402995.3 4587978 2552011.4 3013516.2 3067258.6 0 8423819.5 6310806.8 8031986.4 3127128.4 2504865.1 2415436.9 9741292.2 9995376.4 0 0 12633790.1 0 0 0 13132235.5 0 0 0 4485401.7 5689415.5 6121544.6 4909586.8 5964527.2 6544922.5 0 4213180.6 0 6468434.9 4546906.8 4394387.7 7576537 3478314 3876619.1 2990975.3 5861223.4 0 0 0 7848690.9 4817831.8 4078563.1 4593194.9 11213712.1 2699086.7 3770401.8 4932102.6 0 2781098.4 3612804.8 5163813 0 3300017 3637005.6 0 19254292.9 0 5271910.4 2597492 0 0 0 0 0 0 9201065.1 11993713.2 4919552.7 8011549.3 5450733.5 1486069.8 7123529 3386503.5 4497263.8 5654412.3 5676676.3 6314088.9 4059017.5 2751567.1 13343334 3627181.1 3417662 6748428.9 6296105 5680697.3 0 0 12611121.8 9213198.8 806088.6 4471257.1 4007669 9455223.1 6991191 8403708 2917244.9 11281299.9 0 3061662.6 3152043.3 3772701.2 2027481.8 3663923.2 3805441.5 7187550.4 4564241.7 0 0 0 3107541.7 556.4572_26.2 C15294 N-Methylindolo32-b-5alpha-cholest-2-ene;1-Methyl-1H-5alpha-cholest-2-eno32-bindole M+2ACN+H Unique NA 556.4572 26.2 4 556.4909_51.7 1440997.9 3041239.5 1884772.8 1459053.1 0 0 0 1892226 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2996700.3 2407494.7 0 0 0 6439931.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6499966.6 4562776.2 9004552.8 4918527.4 4926172.9 8645069.3 0 755902.8 0 0 0 0 0 0 918496 0 0 0 0 0 6074444.3 0 0 1288937.4 0 655622.8 6422546.8 3276878.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1560473.1 0 1215061.2 0 2138805.1 0 0 6593376.1 1571045.8 3480898 5633897.3 2901816.6 3061005.1 0 0 0 0 0 0 0 0 0 1777163.4 0 1782074.4 0 1693039 1977172 0 0 0 0 0 4572877.5 0 997934.3 0 0 0 0 0 1442017.2 0 1856255.3 0 0 0 0 0 0 0 0 1480393.7 1288973.4 0 0 5438292.4 4778105.3 11920632.7 7390500.1 5756406 154898.6 0 0 0 0 0 0 2888443.3 0 0 0 0 0 0 0 0 0 0 5421176 0 0 0 4541379.7 2332430.7 957243.4 0 1306716.3 4453833 1042751.4 3188476.1 0 3378250.9 656232.4 0 0 0 0 0 0 0 1612984.2 932539.8 0 0 0 7112027.7 5671140.6 3904561.3 9114095.3 2708366.9 3897802.1 977282.8 0 0 0 1617435 0 0 0 6062368.6 5761051.3 1389285.6 0 0 0 0 0 963259.4 0 0 0 3350945.5 2783981.4 0 0 1052984.6 244996.1 0 0 0 3414372.5 0 0 0 0 0 0 0 1727277.5 0 0 0 2684024.1 3989274.3 6554378.5 0 556.4909_51.7 C05431;C05434;C14146;C15907;C16291;C19759 all-trans-Neurosporene;beta-Zeacarotene;alpha-Zeacarotene;12-Dihydro-gamma-carotene;78-Dihydro-beta-carotene;799-tricis-Neurosporene;799-tri-cis-Neurosporene M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4 Multiple InChIKey=ATCICVFRSJQYDV-XILUKMICSA-N;NA;InChIKey=IGABZIVJSNQMPZ-XWGRIQFUNA-N;NA;NA;NA 556.4909 51.7 4;4;4;4;4;4 556.6426_55.8 27697782.4 19059663.4 22499686.5 23195005 30712073 36356579.9 35461847.3 31172983.7 35585156.9 33889454.7 36818093.3 33023718.2 32916832.3 33399335.1 34054241.9 33974241.4 32491992.3 33909113.5 34034710.4 31937669.5 35081542.1 34751559.1 34673469.2 36950502.6 35625988.1 25867212.2 26548366 30209413.7 37263512.4 37823231.8 33384334.3 35083097.6 34411729.7 32648772.8 34577547.9 32514316 33347023.5 35551252.6 31622349.6 32236150.9 37292364.5 32140143.7 34095342.7 32428949.7 32045237.6 36871634.9 30794016.8 30442053.5 23887842 22804647.6 21469562.4 21627030.5 28798639.6 29707384.5 33691772.7 31606315.4 31478909.1 31713197.4 39225670.3 35464541.9 36162932.7 35176796.8 37777756.2 33813115.6 35760172 39103336.4 34323300.2 35675222.1 38935300.4 35969510.2 34160645 32169239.6 31967556.2 36145157.3 30492890 28194415.9 31598376.1 35552224.7 32232829 35693192.4 36860358.4 36089950.9 39058424.2 31637471.9 34403893.3 29830723.4 29742885.2 32828270.2 32978071.8 27066421.1 33125095.6 32283962.1 25029442.7 37119021.4 32568393.3 30361989.5 29875167.3 21892190.8 23772886.2 21867908.9 19197485.1 26453306.2 27497537.4 36433534.6 34423404.9 33424008.2 36140459.8 31978579.2 35815233.1 37220729.8 37443620.3 34613688.4 34556759.7 32424818.9 35099760.9 28309903.4 33884125.8 31062617.3 33810741.8 31708212 30857448.6 35140554.7 31499479.7 23706709.5 33464460.7 29845024.6 50443520 30441729.1 29214866.5 30978458.4 29506883.1 32738743.7 37238656.3 31190886.3 30639434.8 32002456.2 34131639.8 0 34044511.6 31684980.2 31836636.3 34323856.6 34028571.7 29360929.1 30981538.1 38860928.7 30936478.6 32137550.6 28860867.8 21075638.4 27850251.4 16502288.8 32664179.9 31939571.6 31352278.8 31486089.2 31465526.7 29613366.5 28435628.9 36139042.4 35204473.9 29524305.8 34110876.8 32318469.2 38581624.4 40062959.8 32209870.2 34620794.9 35578536.9 34760538.5 29873395.7 30844300 33738589.7 29388667.2 18743368.7 33248501.1 33632809.6 35370257.1 36788154 34689855.6 34044324.1 31540860.4 30156558.3 32877590.2 32344372.3 32389717.4 34606867.8 32703593.1 35612071.3 33432355.7 29912229.9 30775886.1 30639427.4 33624153 33873605.7 36491513.3 36610224 32543607 21971335.6 22784682.1 25019134.2 26581198.6 32558278.7 38268957.8 35219601.6 34203478.2 36741816.5 36398250.7 34988113.7 34447433.5 35489148.7 35411383.8 35625530.4 35429361.7 35494435.3 36624631.3 34357037.3 33521705.4 34313328.6 34876218.3 33751815.9 34204712.6 23842842.4 26847436.3 32825337.5 32222629.1 36824245 31949777.6 32417361 33490256.5 34920055.9 26558406 32446041.9 30597932.1 0 33504788.1 31272698.9 31004937.1 33120939.3 33471598.9 32197672.8 33251266.6 30804079.2 22955915.3 22783903 18320052.2 34895258.5 556.6426_55.8 - - - - - 556.6426 55.8 4 556.7416_59.3 0 2952246.1 2083129.7 1915136.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2546737.9 3527156.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2447479.2 2053744.2 1682361.3 2017051.5 1498198 2460565.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1623305 2848123.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280321.7 0 0 0 0 2399729.1 2784860 2043417.8 1766161.9 1482120.5 1492270.9 0 0 0 0 5142011.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1608669.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2019846.4 1956434.1 2151067.8 1161724.8 2285110 1772014.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2065728.2 3286217.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2431310.6 2140637.8 1900884.5 1843875.4 2035723.4 2267396.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1651477.4 2257606.1 0 0 0 0 0 0 0 1007476.3 0 0 5912651.2 0 0 0 0 0 0 0 0 3184102.1 2101319 1802981.5 0 556.7416_59.3 - - - - - 556.7416 59.3 4 556.8243_58.4 2114781.7 0 0 0 0 3703019.5 0 0 0 0 0 0 0 0 0 2985940.9 0 0 2849475.8 0 0 3511446 0 0 0 0 0 0 0 5225593.9 2823067.2 6403036 0 3421298.9 0 0 0 0 0 3570285.2 5312189.7 5585739.8 0 4899902.3 2881293.8 0 3499006.7 4876432.4 0 0 0 0 0 0 0 5183350 3595164.1 0 4422937.3 2367477.6 0 0 4595816.7 0 3711174.5 0 0 0 0 0 4174257 0 0 4192848.8 0 0 0 0 0 3169105.9 3816478.5 0 5813821.4 2896007.8 0 0 0 0 2989943.5 0 2483445.8 0 0 5222377.5 4696997.4 1272116.4 0 0 0 0 0 0 0 2203378.4 5342521.8 0 4503373.3 0 4716832.5 5585907.6 0 0 0 0 5494534.5 3455313.7 5454915.1 0 0 0 2676562.5 2846452.1 0 0 2763482.1 3428993.3 0 0 0 0 0 1965654.9 0 0 3858549.3 0 2302416.2 0 2986589.5 0 0 3433506.2 0 0 2138008.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3692191.1 3903467 3619215.3 6104176.3 0 0 0 0 0 0 0 0 2611847.6 0 0 0 0 0 0 0 0 0 1721186.7 0 3020536.2 0 0 1865715.9 0 0 0 0 0 0 0 0 3272174.3 0 0 0 0 0 0 0 5430390 0 0 3115107.4 0 0 0 0 0 2239033.8 0 2909267 0 0 0 0 0 1923080.6 0 0 0 0 0 0 0 2368065.7 3964624 0 0 2250369.7 0 0 3067187.1 0 0 0 3285951.3 0 5883244.8 0 0 0 0 0 556.8243_58.4 C16847 Didemnin B M+2H Unique NA 556.8243 58.4 4 556.853_59.6 9870652.8 1660768.8 3965810.2 3264164.2 7492755.3 5995891 6854455.3 6485287.1 6665773.4 4864657.5 6664158.3 8944353.7 7833711.3 4802554.2 6690110 0 8095896.4 3269089.5 0 4664130.9 7233744.4 0 5564391.8 5179683.5 6743811.6 2238573.4 2045721.2 5649368.7 5856012.3 0 5599058.1 0 5215835 0 4992038.6 8785629.2 7296851 5796548.2 0 0 0 0 6650974.1 0 0 5961171.3 0 0 915995.1 2796294.2 0 3786499.7 3053949 3369102.6 7556800.7 0 0 3071695.7 0 0 6029672.9 6973218.8 0 7179781.8 0 8593884 0 4568179 5710243.3 5443692 0 5708146.7 5193057 0 3630597.1 4462269.1 0 6095227.8 6077515.8 0 0 4329098.6 7029175.4 0 9462597.5 3550362 10081239.8 5432273.2 0 6649784.2 0 4499864.2 3944769.3 0 0 0 8004114 2348092.2 3792967.9 4001363.3 0 2964735.4 2681239.9 0 0 6682439.2 6312122 4847951.5 0 0 0 0 0 5822512.6 4078295.9 0 0 6759992.2 4813078.1 0 0 0 5058670 1507546.5 0 0 0 8420768.1 5679421.5 4969429.7 6423604.3 0 5337116 6489916.6 0 8645528.7 0 0 0 0 6063719.9 0 3473849.7 4995257.8 0 5787676.8 3839999.3 4553972.3 5267080.8 833313.5 4928250.2 1543750.3 5207635.4 7488441.8 5400645.3 0 4341911.4 0 6069974.6 0 0 2052999.3 0 6006388.7 7771691.3 7984377.5 6130275.9 6406340.5 4017382.7 7765870 5023490.7 0 4152312.6 3938406.5 2117704.2 11713160.6 6612621.5 4961629.5 4857407 7353869 5734412 4555734.5 6460357.1 0 6843035.1 6248885 0 3438307.6 0 5734186.5 5872247.5 5985317.2 6138478.8 3059793.3 4457052 0 3621551.1 7110606.9 2182724.2 4430842.9 5634133.6 3056411.5 4520340.9 0 10201192.2 8537406.1 7601373.8 5898823.7 6436014.7 5971426.9 5125058.9 7796614.1 1350932.2 5819897.9 0 6488903 4742544.8 8243190.6 9614036.7 3770003.4 3150132.2 6310257.2 4625018.7 5310531.5 5059410.8 7801394.6 6196824.8 5938379.5 0 0 5703524.1 1172506.6 0 4597047.6 0 0 5657879.8 4641555.8 4833262.2 0 5480816.7 0 5947480.6 1518616.6 2207810.4 3779579.5 0 556.853_59.6 C16886 Gambieric acid B M+ACN+2H Unique NA 556.853 59.6 4 556.86_65.1 35017132.3 36984113 49699600.3 42396130 42610619.4 49845790.8 52728887.9 44751403.5 54805715.2 52361729 60654042.8 52463784.3 51331508.6 53092676.8 54833453.9 53715554.5 47971158.7 51928518.2 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4881890.7 8393148.2 6552369.3 6830469.6 8117421.1 6418418.6 6504842.5 6534432.7 8998080.1 7379572.6 5938983 0 3673904.4 6518070.5 7257387.6 7642688.2 5255819.7 10615822.5 6725664.9 5042197.5 0 0 0 2166925.5 0 0 6337846.5 7859025.8 5058641.1 6288110.9 8944941.1 6898403 8076850.3 7479716.7 7621965 6240555 6734830.4 8007251.6 5696293.2 6310615.2 8212446 7742777.4 4936535 6762605.5 8468837.4 8704014.6 8120619.1 0 0 5986229.9 7293660.3 6356520.9 8438002.2 6870482.1 5279905.9 8139255.8 7750032.3 7901808.6 7677339 9354576.1 4556077.2 7590480.7 7427759.2 7556352.2 6451507.2 7430442.5 6026463.8 6755953 8273251.1 6941411.4 0 0 0 0 0 0 7046094.6 4642387.1 6230168.6 7025579 5404660 9925669.4 6476995.9 8226849.8 7291081.8 6752930.8 4943748.9 6167938.1 6805501.9 8196807.8 6754221.3 10204399.8 9161996.9 6646390.2 6037925.5 5771574.8 0 0 5739717.8 6502919 4763723.6 4130661.2 7673620 7434611 7643966.7 7004210.2 7928864.9 7772110.3 0 7496207.8 6779466.1 5120192.3 5412300.2 7661957.5 6371828.7 6057705.2 6651144.8 0 0 0 7337405.1 557.9439_26.5 - - - - - 557.9439 26.5 4 557.9951_60.8 0 0 0 0 0 1825568.2 2593180.8 7487814.2 1719659.1 0 2746988.3 1963188.3 1764879 2398011 2399593.3 1977957.8 0 0 0 0 0 2350330.7 2653361.6 3018431 0 0 0 0 1619006.9 1377676.6 1734587.8 1981065.7 0 0 1995539.8 0 0 0 2642144.3 0 0 0 0 0 0 3120657.5 0 0 0 0 2104835.9 0 0 0 0 0 1361409.2 0 3327190.1 2194616.5 0 0 0 2330270.8 2722992.4 0 0 2448612.2 0 0 0 0 0 0 0 0 1925943.5 0 0 0 0 4167342.4 0 2197685.7 0 0 0 1026863.8 0 0 2737879.3 0 0 2353113.4 0 4343248.7 0 0 0 496156.1 0 0 0 3330169.7 0 0 0 0 0 0 2859724.2 1685056.2 0 0 0 0 0 1330606 0 0 1261917.9 1488057.7 0 0 0 0 0 0 1678271 0 2843479.2 0 0 0 0 0 2806180.5 0 0 0 2172839.3 0 0 0 0 3933702.5 0 0 0 0 0 0 0 2274101.1 0 3786526.6 0 2063552.8 0 0 0 0 0 0 0 0 0 0 3666870.5 2815115.3 2283067.3 1800610.2 0 0 0 343439.1 0 2367754.4 0 0 2862914.7 0 1816292.6 0 0 0 0 0 0 0 0 0 0 0 1599449.5 0 0 0 5482986.7 2533091.9 0 0 0 4224639.7 2740668 2494014.9 0 2903940.5 2033063.2 0 0 3446998.6 0 2152739 0 3475052.8 0 1979072.6 0 0 0 0 0 0 0 0 1418875 0 2475416.7 0 0 0 0 0 0 0 0 2085690 0 0 998661.1 0 0 0 0 853230.3 0 557.9951_60.8 C06886 Cefotetan M+H-H2O Unique InChIKey=SRZNHPXWXCNNDU-IXOPCIAXSA-N 557.9951 60.8 4 558.2941_42.1 212807714.7 233515309.6 233691733.2 226070932.6 90850594.7 162309038.1 206326590.8 208376766.6 264590014.5 155380071.4 225425383.7 157895152.5 104995792 169009288.4 129557962.9 121769952.3 94233215.4 106456982.8 316752338.6 153068729.3 147894518.1 285816971.4 190584635.6 149549697.1 195236296.1 261523773.6 252041864.2 438413052.5 302086331 159703889.3 111939515.3 204417124.1 191182393.7 130857191 320927590.1 153958270.3 158378845.7 177714052.7 228552448.8 155711348 231494146.6 168596321.9 141568985.9 160258399.1 185943663.8 234872646.6 152576977.8 178623187.5 237626416.9 264058483.3 316924190.6 208703084.2 209440186.6 207871943.7 282967740.7 178583912.4 242047680.2 291438741.7 66957391.4 178113695.4 229454656.2 193103436.3 221102893.3 237815041.2 223109855.8 169565326.4 211373323.8 116630444.2 98666524.4 102419947.3 218666684.5 144019601 215998318.7 158921235 213623745.7 218375800.4 103746382.8 239176041.7 169095264.3 171078068.6 361106748.5 152851426.2 227195305.9 104639137 276581478.6 234321586.5 288645807.1 124687296 206830630.7 103836432.9 262040378.2 349131487 355104970.7 131074101.2 113126355.3 183423555.4 132525451.5 224873410.1 227460778.8 257013631.6 233076157.9 223519041.4 224359711.6 148723840.8 180619892.2 206096500.8 166873354.1 200315907.5 150993380.6 197641665.3 176472371.9 274636304.6 188339086.3 250113198.8 220272431.4 191256692.5 183454733.6 165435584.4 159663462.2 193997084.7 141856290.4 183049428.3 207340112.4 230423164.9 194071567.3 142502014.8 604579977.4 207276481 201166289.2 185807560.3 179697597.1 196253378.5 222060884.1 315181057.6 180324563.9 120750715 136556190.9 87722607.3 179179123.5 169259165.3 194579657.5 228680257.7 168004105.9 171446438.2 176897849.9 152124941.1 239984860.7 239466629.7 259996458.8 245277601.6 213355312.9 200286162.2 140398791.5 133994462.6 259754710.8 180979351.6 175038285.2 124236821 141420779.7 125376114.6 172300536.2 205627564.4 121852869.2 161741071.8 180087613.3 336568406 164151769.2 139068613.8 345571573.3 168125797.1 158134536.3 276786548.8 186503860.7 222210349 229581774.2 254435582.6 139777100.1 139301485.7 128472434.9 219013557.7 368888689.7 269724445.6 119229905.4 218444645 98763331.9 186663767.6 236372258 302190772.2 120800063.5 172225525.4 212138156.7 174274774.5 180155213 113453713.8 194339060.6 190803065.1 332517242.6 334573517.5 270246324.1 281153767.7 260758593.6 246404628.5 196900375.5 118709496.9 262909958.5 208121349.3 133218519.5 110272267.8 279726011.4 141680448.3 237382285.4 280937740 331570303.1 160333099.5 115424295 153925233.7 238078168 133076022.1 174329304.7 291733557.9 240322407.3 147815861.3 251975172 265191490.5 174163926.8 249496072.4 183347988.3 101793889.5 74825160.5 182292795.9 132895634.2 284809870.1 155523469 86514851 0 166619194.3 279592277.1 257427924 139989541.4 117727822.3 191198359.6 139399388.9 203684992.1 261283412.4 234933509.6 302767564.8 125023782 558.2941_42.1 C17889;C17998 Eriojaposide B;Saccharocin;KA-5685;4-Deamino-4-hydroxyapramycin M+ACN+H;M+NH4 Multiple NA;NA 558.2941 42.1 4;4 558.4598_25.8 8166962.5 8955791.6 12591684.6 13044791.4 11324421 51603256.2 40064603.8 32774672.1 41726645.9 53639822.3 12728612.7 32686548.1 6573889.8 5713443 23898800.4 24755828.2 12593301.4 15023739.3 21073001.3 22020459.8 35249978.7 26256337 37482762.7 10168649.1 21717466.2 10626549.1 17306173.1 14522452.4 22282486.7 12037101.4 13917331.8 32169581.1 39685069.4 27974850.6 4992856.9 30255921.9 13557032.1 20451018.8 15463157.5 10421375 29440687.2 41403639.7 32721830.2 16117059.8 41480875.9 54119964.4 31435424.7 15216981.8 11020851.9 12885429.1 23345062.6 11590110.9 12823111.4 14242261.6 15747841.9 20763051.1 16439521.9 15400449.3 22070671.6 24794727.1 9262331.4 23972243.8 21356801.3 15388675.7 10394843.6 28478588.8 58655453.9 19724997.4 29779747.3 12726685 20348331.3 15938095.9 41005406.9 15079484.2 16019882.9 15515078 9095895.4 43739278.4 32685829.9 25408662.7 22207069.9 19783717 10753648.8 20470281.3 45903048.8 56917201.1 48206586.5 12272988.5 23847764.4 10432539.2 15806573.9 32750470.7 16905019.2 11156878.3 23960522.3 32489399 57610164.1 9864815.3 11984516.4 15008038 12078777.5 18780818.7 18082348.9 31349210.9 24459559.2 17327511.7 17833003 10431059 22229746.3 35725564.2 14957480.4 23982020.9 19874564.8 23178107.7 26702778.1 17947809.1 38542126.3 13842537.4 11247483.4 38924240.6 11884784.1 17445258.3 30498346.4 11847107.1 33717313.1 15287333.5 81810065.3 22547712.4 20174963.9 29375495.7 10755309.1 50855559.4 19292000 26864656.4 11760985.2 35745103.4 12555857.6 2421119.1 30738191.6 21292210.5 35517245.9 24511993.8 13052954.6 11880059.4 42928210.5 15711499.8 13382805.3 13029135.4 21405055.6 12610597.9 12891712.3 6218210.2 29200011.1 3062745 34113893.7 12475391.5 13979099.4 15090328.4 13569252.2 15567879.7 33437118.7 47775828.9 11461669.2 32865728.7 5919338 36893931.3 56827214.4 38233519.3 31552021 12054629.2 26465359.6 26150718.6 22977560.2 19663465 10515515 7344638.7 24074066.6 11138269.3 21613777.7 23899688.3 40922637.1 17238754.1 21005354.5 14806156.9 40681702.8 12786040.4 25021074.6 24088580.8 7057188.3 20286976.2 35139665.1 9574479.8 44977737.2 48480268.6 31992209.1 20613009.6 12931229.4 15190260.6 14227980.2 17543239.6 27692248.5 10293133.4 33533075.4 64629306.9 31265319.1 23546822 25456713.3 14490010.6 25811891.9 13785954.6 25493212.4 30604451.5 34972060 16694768.7 22095525.7 17258825.3 47530164.6 27219777.8 10672575.2 38949690.6 40505539.8 29710817.5 6767161 0 61832829.3 22582123.7 8649618.3 19499791.2 18003132.9 9757755.5 21251146.3 12773912.6 10623887 18085566.4 0 20737513.4 22505377.4 20741392.3 12080884.5 25884213.2 13067719.3 30694739.8 39046265.9 7344087.4 13841244.1 10068732.3 9789223.1 558.4598_25.8 C20475 Sporulenol;(1R2R4aS4bR6aS10aS10bR12aS)-24b7710a12a-Hexamethyl-1-(3R)-3-(4-methylcyclohexa-14-dien-1-yl)butyloctadecahydrochrysen-2-ol M+ACN+Na Unique NA 558.4598 25.8 4 558.4884_52 0 16259730.5 13060963.2 10166740.4 0 0 0 0 0 0 2009459.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8342067.6 11193924.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5352042.8 6915711.9 19812675.2 23727518.3 19849478.7 15342210 0 0 0 0 0 0 0 4034895 0 0 2508174.2 2862546.5 0 0 0 1868963.7 0 0 843680.1 0 18513470.8 18020995.5 0 3097665.1 0 0 0 0 3272674.9 0 0 1162219.9 0 0 0 7486642.1 0 0 5670841.7 0 0 0 0 12632245.5 11396607.4 22683529.3 19303303.4 9682958.2 13246787 0 0 0 0 3763360 3051568.8 0 0 2982277.1 4444176.2 3632408 0 2586924.7 0 0 0 3427253.7 0 0 0 13339580.8 3481665.8 3203994.8 0 2863453.4 0 3678373.2 0 0 0 0 3418318.4 0 3133367.2 0 3357581.5 2073859.4 0 2806622.6 3347533.5 2714315.3 3368154.9 3809404.9 25425036.5 27103122.1 34849602.3 22375210.3 25095221 0 4864665 0 5788959.5 3752820.8 4030610.9 2428297.6 3058770.8 0 0 0 4471180.3 3347501.2 6978886.6 0 0 2609231 3678071.4 3182278.4 3460821.2 2577503.7 4406883.1 27188141.3 8540508.4 3918213.9 4837148.7 4717182.5 3996407.3 4506231.9 4855774.6 4630592.2 3155723 3104146.2 0 2410521 2592395.2 3362195.6 0 2910459.6 3383664.9 2668005.5 0 2431039 4352846.8 0 33174645.9 25719763.1 23446613.7 29579307.8 19476346.4 19286488.1 3279710.2 0 0 3509023.2 0 3927685.7 4279907.2 1717577.1 4165440.9 2387621.3 8944356 0 3957909.1 0 0 939159.7 2592941.5 4613571.1 2518753 3237371.2 23332901.5 12327781 3756747.4 1865812.9 4685958.4 4033483.3 2189588.5 22618770.2 1629587.7 8210460.3 1505064.1 1311990.2 0 0 1783562.1 0 2876020.5 2480448 2592436.1 0 0 15284649.7 13915089.5 24412377.3 2212650.9 558.4884_52 - - - - - 558.4884 52 4 558.6387_55.8 32769469 24066106.9 28170912.6 28953068 36632426.7 41808352.5 42877944 38130427.9 41846963.3 39721716.7 42874285.6 38665068.7 38122924.5 40585420.3 39973240.2 40000641.7 38654718.4 39455966.4 42446999.7 39540059.7 40074530.7 41778776.6 40808135 43972333.4 41736632.6 30133199.2 28980080.8 35633369.5 43768214.6 46637548.7 39268827.3 41784773.3 41851731.9 38545355.8 42739769.6 38975032.9 41663919.4 41360941 39438512.8 39441667.2 43435159.4 40118065.1 41253876.2 37878412.4 37620665 43817343.7 38588146.6 37584530.2 28180374.8 27732979 24340958.2 25963191.7 33575089.3 33635621.2 39148460 41169069.1 37773111.1 38275073.9 44393622.6 40383027.8 42977116.8 44357910.8 43349121.1 39123677.8 42252785.5 46172511.2 41831581.8 38280713.3 44469071.6 44550167.7 39891370.4 38417674.9 38769548.4 42854092.9 33261585.5 33214811.5 41070337.2 43026913.1 39695834.4 41791895.2 41003242.5 45201846.3 49172151 37757221.6 38931394.5 38494862.4 38211295.7 39976507 39496234.3 35829818.7 43526747.7 37350592.9 31630665.7 42654539.7 39517333 37829686.7 38547890.1 26543666.6 26691061.2 24864133.5 24397635.7 29028797 28184425.9 44381607 41298104.8 40164487.9 43674194.4 36936283.9 42454509.5 43049878.5 44066083.8 40105922.4 42523443.5 38635567.9 42773913 36391837 40966802.6 36081364.8 38930005.5 37326208.2 36848886.6 42239612.1 39492450.4 28459009.8 40255639.5 36981895.2 58448150.2 37383796.5 37559309.3 37557349.8 37575566.5 37081194.1 42065945.4 40223089.2 37707480.9 39813032.6 40186099 0 39639668 39639576.7 39563367.4 39778246 37586130.2 36328543.3 41176791.5 48211539.6 36267241.4 37131646.3 31929873 25754295.5 34832279.4 18247396.3 36315125.2 38224385.5 34692236.7 41598651.6 38453213.5 36803682.7 32264509.8 42921220.3 39064376.2 38118307.6 39364354.9 39267261.7 44426474 47624921.9 39182019.8 37470208.6 41995875.5 41889409.1 39896332.3 41954292 41550463.6 33890820.4 22995348.5 41496978.6 41884026.1 43513197.3 40874139.9 42869528 42836048.3 39298402.2 38431867.6 40235448.3 37460447.8 39330657.5 40844211.7 36698973.8 40559970.1 39334714.3 38322631.9 38623562.9 35108880.7 38496891.2 41019969.7 40860184.9 39627876.5 37471486.3 26224373.2 26307644.9 28840655.2 28842792.6 40191550.5 45698286.9 41976700 41574887.6 44130665.9 43065441 40651348.4 40418675 42346069.6 43802175.2 42037952 43445025 41912558.4 44813501.7 42293617.4 41363074.8 38045764.9 41141470.6 41403023.7 40701810.8 31758519.2 30679808.5 40631069.9 40459116.1 43667542.6 40460374.8 37239636.8 40169385.7 38771703.9 33356072.4 38639880.9 37256556.2 0 37886367.4 37540779.8 40678093.8 40125831.6 40069359.2 39451458.7 41693477.8 37446413.1 27632917.2 26635567.1 23949320.3 39976577.8 558.6387_55.8 C11733 Decamethonium 2M+ACN+H Unique InChIKey=MTCUAOILFDZKCO-UHFFFAOYSA-N 558.6387 55.8 4 558.7383_59.1 0 2236462 4894645.8 3177432.4 0 0 0 0 0 370927.9 0 0 0 1148084 0 0 0 0 0 0 0 0 0 0 0 2972714.2 2036880 705831.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3420224.1 1913993.9 2442718.4 3326223.7 2285701.6 2338521.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4172390.2 2336370.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389829.7 0 0 0 0 2117214.9 2065318.8 2539410 1544347.5 3125354.6 1651821.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2075889 0 0 0 0 0 0 6779133.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2665693.5 2813688.8 3168331.6 2408372.7 1796510 3036867.1 0 0 0 0 0 0 741232.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1969189.1 1904077.4 0 0 0 2563112.5 0 0 0 0 0 0 0 0 1398416.7 0 0 7644103.8 0 4253535.3 0 0 0 2111510.1 0 2978919.6 3248974.7 2048229.9 2484706.9 0 0 0 0 0 0 0 0 0 0 5511305.5 0 0 0 0 0 0 0 0 0 1918345.1 1078780.9 0 0 0 0 0 0 0 948070.5 6254855.9 0 0 0 0 0 0 0 0 0 0 1881771.2 2306033.1 1546385.9 0 558.7383_59.1 C16532 Tetracosenoyl-CoA;Nervonoyl-CoA;(15Z)-Tetracosenoyl-CoA M+2H Unique InChIKey=QHZAQVTVYPHLKK-GSULRRKWNA-N 558.7383 59.1 4 558.8208_58.8 6529539.5 0 0 0 6963721.4 6263577.8 5195024.1 0 7599067.9 4541666.6 3005356.1 5175671.3 6756986.2 5059013.1 3554565.4 6008654.9 7219163.9 6164500.6 5018988.7 5116343.9 7647770.2 5672256.5 4442870.7 5739719.3 9638235 0 0 0 7712091.5 8688520.8 0 5522535.2 5451494.4 0 8300566 0 6374966.2 6782209.7 0 7966894.2 9862870.4 6576596.8 7073555.8 7996780.2 8590309.3 6186891.1 9440561.8 7572917.2 0 0 3303882.1 3696544.5 0 0 6733577.4 7693140.8 5050072.8 8915407.1 6477094.7 6726861.7 7183170.1 4683966.2 5827651.2 4927503 6392375.2 7969376.6 7731805.9 5597920.7 8887582 7492879.7 8862846 5593769.8 7170355 9952578.1 0 0 6360551.4 6424872.2 6455249.7 7841708 8013304.3 6908461.3 9861848.9 4760148.7 4729912.8 7174451 6493217.7 4944226.3 4567631.8 4171511.2 4389379 5944210.1 0 7320397 7072821.8 3764407.8 6301536.6 0 0 3900834.7 4439546 0 0 0 5579121.2 5968861.9 6267247.8 5660899.9 7515721.6 6998790.4 6793930.1 7090095.5 5793871.4 6374479.5 7038802 7878380.5 6537060.8 0 6219839.4 7637180.1 6692519.4 6699205.8 7078035 0 6421040.3 7055364.3 15541770.3 6190494 4780371.7 0 0 4056701.2 6830990.2 5032944.4 5127852.4 5339613.1 4827005.2 0 5010635.8 7394501.3 6308794.5 6354905.1 6127510.6 5849922.7 6316332 6260562.8 0 0 0 0 0 0 0 0 11399568.3 0 6710235.5 0 0 7197444.1 5888144.4 8013274.5 5137404.5 4846288.4 5446634.3 8480396.4 6804572.9 5608450.5 0 5583168.4 4578666.3 5814857.3 0 0 0 6629872.6 7680252.4 5244166.3 2840291.9 5421657.7 8464340.8 0 0 6187248 0 0 0 0 6430814.7 6945053.8 6348867.4 0 0 0 0 0 0 0 0 5774058.1 0 0 0 6231351.4 0 6558943.9 6351339.3 5864927.2 0 9479428.1 7179656 8050905.1 7410845.3 0 7121081.9 6137320.7 5704345.7 4317196.3 5736445.1 5559614.7 0 5872188.3 0 0 8708533 8876403 0 0 0 5770162.1 0 0 0 4288266.3 0 5107505.4 0 0 0 6522080.1 4206652.5 7323946.9 0 0 0 2952502.8 8225666.2 558.8208_58.8 - - - - - 558.8208 58.8 4 558.856_64.5 13840056.7 13228782.7 15861614.7 17074017.9 12726951.1 13730955.9 13711189 15963707.6 18036103.2 17640883.3 18528840.5 18711483.7 13420050.1 16399001.3 15521488.6 15455062 13882046.8 15714998.4 16182462 15989111.5 14314172.8 16166360.8 15437303 15435074.5 15452159 14021705.6 17447945.3 20087988.3 18998298.8 14856719.5 16478053.5 16024991.5 17847952.3 18903211.5 14446398.7 17520517.7 14618115.4 16280248.6 18004549.1 15076175.7 15174777.2 15299846.1 16649193.5 11814028.9 17977588 13506437.7 12283338.6 11635672.3 14991952.2 18046301.8 8447477 9455440.7 18010704.2 16074904.1 20287003.7 16225618.9 15799773.7 16455090.4 17683747.5 13105261.5 15218302.9 17712053 16053617.4 15335303.4 14040535.8 17716804.6 16095018.1 14757198.3 16093236.8 16759583.8 14569337.2 14163853 13502651.1 16789543.9 15488901.7 16468476.9 15022660.7 13943501.8 14110126.6 14880938 11824978.5 14836285.5 16492185.8 17952433 14285909.5 11913072.5 16315168.3 16799571.8 13812473.2 17808305.4 15586116.4 13735589.7 18724273.8 13822311 15986006.2 15309614.7 15424858.4 16609094.6 16309861.4 8323214.1 7807630 15204503.8 16095987.1 15497566.3 13479590.9 18531513.8 16199285.4 12049067.5 15219040 14917981.6 15464703.8 17289906 15581697.7 12685904.2 14875214.4 17242878.1 15970745.7 22070592.8 14948953.2 15161521.3 15400053.1 16484642.2 13839312.7 16834778.3 17460438.4 15322375.4 15299621.5 16028029.3 16447509.4 15587737.8 15522323 17908927.9 14043217.5 16533640 15063509.5 15186973.2 16559027.4 0 17659884.6 14991948.8 12780355.8 14727168.7 12534435.9 13170785.6 13610074.1 18771790.2 15477397.1 18624533.4 13761735.8 10594530 18688754 11832783.1 15142302.2 17542303.7 12546745.2 16850459 15942701.3 19438400.4 16986481.5 13486321.6 14469519.7 15272607.1 16026909 17764118.8 15605862 17343042.4 13949475.2 15161461 18672605.7 12549198.7 15698492.6 15576572 18298487.2 16162930.3 14229311.3 16012959.1 13080397.3 16162809.1 17590841.2 14108991.8 16284262.8 15578308.3 17165188.8 13597372.8 18984673.2 16648104.1 16557475.3 16565409.8 12837070.1 14351980.4 15053201.3 12862528.1 16727857.8 17444693.4 18917188 21471220.1 16381119 15085231.3 11214958.4 8599962 15367581.4 12740002.5 18587389.6 13866014.7 17900280.9 16327741.1 12811102.5 15175864.8 19474662 16834121.1 14992234.5 15784752.7 15587762.2 15604366.8 16266899.5 13375655.7 14463385.1 16031486.9 15186901.2 15451577.1 14472047.8 14377005.7 16196447.5 15740988.9 14334896.7 12465797.2 19281058.6 17387651.1 15987763.7 17055230.9 19560324.2 16221163.5 16412724.2 15348685.3 0 14552263.7 17616058.6 19199638.5 19460488.4 14178894.6 14560195.3 13117626 14884036.5 16027063.4 16179519.7 10293976.4 17494665.1 558.856_64.5 - - - - - 558.856 64.5 4 558.9884_61.1 2307531.2 11109745.9 3004243.3 2997803.5 6124047.7 12288996.3 18784535.8 11235144.4 11450788.3 6459055.1 19649679.9 13258662.7 7723711.8 12768581.7 15114178.1 13598459.9 11810607.3 8760230.8 9122435 7608214.3 6532034.5 15357430.4 17920200.3 17954845 9788872.7 2332548 2332621.1 8491820.6 10344022.7 15787368.6 7512362.4 12399585.9 7909110.2 10927517.5 13166434 13353852.5 7814971.6 8225322.3 13556614.8 5861302.3 4902680 10286081.5 7508282.4 6099838.9 6363827.3 8879709.8 3716180.5 3097069.4 2649392.2 2357209.2 22616661.5 18249892.8 3602641.9 3586609.4 8489199 9997353 8230991 6381660.7 24536224 12602380 10728178 20431862 12842939.4 14362353.5 18169147.6 11462696.8 9951739.9 12400529.3 10263874.9 8222425.5 8456384.8 5638722.2 6112752.3 7308035.2 3151882.9 2666192.7 9771041.6 10918951.5 6218025.6 7908548.2 6676940.9 16933310.9 6792513.1 10173353.4 14130162.7 8877342.2 5703092.2 9726097.9 5734311.8 7210720.8 18239828.9 5996097.7 2895202.2 16289372.3 7944464.8 9459401.9 5139235.3 3805708.3 2763508.7 15116785.6 19147446.8 2723404.7 3206460.5 23497621.1 7373101.1 11143763.8 7476755.3 5986797.7 11988864.4 10211927.2 15960894.9 12791047.6 8758298.6 8553237.1 9773631.3 6000045.9 7474190.4 13223849.7 9764807.3 6939480.1 12914660.9 10042028.9 7473797.3 2572811.7 6166056.1 5035114.5 11895846.7 9022948.1 11608787.7 10654323.8 11187253.4 5134210.3 6212447.9 6663250.2 6212406.4 15056601.9 12938375.3 3474877.4 11546692.4 7004405.5 8652815.8 4891797.8 8655827.9 7744436.1 7122906.8 21080609.5 3871023.2 3632990.6 22947137.4 16649703.8 4453094.5 4251883.2 16466271.8 13280508.8 19166319.4 27426357.6 8417126.6 13293701.6 3087630.3 10581965.7 8129356.4 6412825.5 10642271.4 7124316 12383792.4 9184146.1 5537699.3 5065296.6 15935100.3 17300253.2 10484257.7 10667832.2 10210740.2 3273263.1 3713532.3 10317844.3 5912078.5 14140005.6 6609321 8650859.9 7640765.7 5738314.8 9788669.8 5957998.6 9773436.8 5370214.8 12876864.4 6984838.9 10161458.2 6244909.9 5289582.9 7686611 3934760.3 5206867.1 9427606.2 12612566.2 4935458.7 4307492 17136722.4 22115898.5 4698231.4 4827480.4 7649894.6 27580393.4 13088228.9 10417849.8 17150450.4 15034488.4 10790471.1 8441219.2 7566367.6 14807522.5 6368723.3 10602425.7 7485440.5 15131296.4 8012950.3 9498966.8 5147319 9449604.3 6936565.7 8792310.1 4472999.3 4739838.9 7240149.3 6818072.1 18111298.8 11391561.8 10764344.2 6614809.9 5761974.5 3608476 7422577.5 7282260.9 0 6025458.5 6632510.1 10526764.4 8430391.3 5526879.5 9988535.5 11188210.6 7117019.8 5000351.3 4392630.8 19216948.6 5498748.2 558.9884_61.1 - - - - - 558.9884 61.1 4 559.2977_42 59258300.8 65049828.3 65399487 64338164 25284704.6 45169669.9 58721070.9 59876266.8 74855355.5 41954777.4 63135203.1 42993757.3 29263293.1 48280085.3 37256318.3 34432124.4 25877400.2 28429857.2 89746132.6 45514491.9 42614219.4 80471673.6 53927261.9 42229183.9 55753818.5 72486668.5 71846160.2 124037922.5 85634477.5 44112618.3 31848508.5 57962340.2 54080302.3 35816303.4 91461555.9 42269664.4 45155638.3 49631776.6 65644803 41867633.2 65627155 47612163.3 39404355.9 45181268.4 52604949.4 66915857.2 43229590.8 51034798.9 68274548.5 74871219.6 88856799.1 57194837.6 59051377.7 58933211.2 79986112 50074342.9 68721990.7 83441636.9 18430822.2 49854738.5 65161029.1 54558149.8 63152755.7 68256599.8 61869366.4 49699064.2 59468159.6 32632172 26022215.9 29148013.2 62771109.3 40681670.8 62799030.2 43397558.7 59059931 60719716.2 28622512.6 67151474.8 46874085 48166451 100878606.4 43235949.8 62680471.1 28873940.9 77716039.2 67500388.8 83738165.2 34777115.7 58074962.6 29508629.2 74618078.5 97785031.6 99868146.4 35774373.5 31539856.8 51001802.6 37920562.8 63866278.6 64337133 72580421.6 64996971.7 63500768.7 63065284.2 40880698.2 49911037 57605643.4 45704471.9 56387485.6 41929960.3 55128884 49410265.1 78225047.6 52508517 69976486.8 62642182.8 53062204.7 51912334.2 45754756 43719047 54504277.6 38505387.7 51001325.6 58246998.7 65203197.3 53008357.5 38140677.3 172434572.7 57716201.6 56367157.6 52888513.6 49905132.7 54159249.9 62238806.6 90815855.1 50140857.8 32567412.1 37666300.4 0 50279396.1 47173293.1 54238071.3 65076064.3 46096531.3 47918326.1 49610768.2 40977103.9 66356268.5 67558751.5 73227762 68314514.9 59329960.1 55761153 39240950 36584249 72365848.4 51715379.2 49595365.5 34236303.9 39497255.6 33731787.9 49805982.4 56521845.6 34701952.9 45707403.4 50752325.1 94546959.8 45291246.3 39532003.4 96794284.1 46152740.1 44393811.9 78522561.6 53783321.4 62346019.7 62320527.7 71081846.2 38752863.1 37731423 37165408.8 60391869.8 105347857.9 75065574.4 34232509.5 68547833 31549506.2 52097514.8 66021823.3 93331570.6 34097295.5 48737509.7 57965414.9 48705517.4 50255271.5 31016790.9 54197755.2 52687995.3 92934011.3 92556333.7 81517318 77353128.1 72813681 68735595.1 57006932.5 33124097.2 75237804.5 59198255.6 36028120.5 31128827.1 80245029.8 39245773.2 67926944.3 80637740.5 94532961.5 45536070.8 31330486.7 43377796.2 67379603.8 37513754.2 49564345.9 81901156.3 68337212.8 43078034.6 71070950.7 74425507.2 48977646 69116005.2 51078210.2 27528576.5 21006831.1 51190050 36390820.5 78555426 44475706.3 24440526.9 0 45311151.4 80376061.5 72578076.7 37358284.6 32604397 53727966.1 41188703.3 58992044.7 75517533.2 67404919.6 84681809.3 34753491.8 559.2977_42 C05010;C07549;C11061;C20024 Histidylleucine;N-L-Histidyl-L-leucin;His-Leu;Doxacurium;all-trans-Retinoyl-beta-glucuronide;Retinoyl glucuronide;Prorocentrolide B 2M+Na;M+2ACN+2H;M+2ACN+H;M+ACN+2H Multiple NA;InChIKey=GBLRQXKSCRCLBZ-UHFFFAOYSA-N;InChIKey=MTGFYEHKPMOVNE-NEFMKCFNSA-N;NA 559.2977 42 4;4;4;4 559.4722_26 51805066.7 43005826.9 78350747.9 70034899.8 67613893.9 165645599.8 136326746.4 117606531.9 183252110.3 169920266 58343524.8 92763561.5 46851568 43173997.3 120539457.5 88000204.9 79515985.1 82002330.1 105198791.5 91304471.9 162766409.8 93891036.8 128635125.4 57994538.7 106308559.3 79773795 82681485 71028078.3 95026599.2 58925139.3 85053570.5 109201942 124320998 136626858.2 42813521 92609034 71423784.7 107803608.1 82375601.8 73730141.6 126918620.2 113234894.2 174727025.9 67768561.1 162985334 186447965.6 121219284.5 85560925.8 78355520.6 72960609.1 55960712.4 49801127.9 71022711.8 81179282 77485575.9 81968381.3 97993845 97697653.4 75399636.5 100663157.9 43371856.1 95421566.5 95720129.5 74876980.3 48486084.5 139766445.2 143605705.8 104613384.8 119283345.6 66029506.3 97613477.2 88407033.2 123899122.2 59772246.3 74891837.8 81042698.6 45680974.8 127414969.8 177213556.9 108174561.9 113438356.2 77271814.5 52136309.1 124394934.9 121496271.2 136670699.4 129205530.5 58311991 100447871.6 52132073.6 71984465 125854884.9 85981778.4 44610872.6 131731412.7 185643946 228195466.5 78780750.1 78566775.4 64558757.4 46371232 77002737.8 69998199 130106155.1 115385005.3 97239017.1 83170101.6 79732855.9 114529767.4 177014954.9 78835893.1 105766015.9 90433998.4 89784411.8 103492039.5 69289182.3 169162641.4 60240107 75186173.8 155615706.2 53226490.1 72125437.2 153027830.8 79634660.2 143695657 71161709.8 62617122.8 137544340.9 91490766.3 157761522.6 60699759.2 186655061.3 90678949 124599319.3 69583277.5 106768492.9 68267740.6 10045411 134007450.8 108935750 134317607.8 93986327.3 54585573.1 58977822.3 156566585.4 69743327.6 64122465.1 54097228.6 69558461.4 56334261 77265122.9 60105214.2 112470678.7 21635680.3 83775187.7 58874863.1 94868620.3 74812149 64206857.2 77200730.4 116821024.1 119918161.7 68510287.3 118154269 34495198.2 109089161.7 145519729.9 83874169.2 189396375.5 91540187.4 91015964.8 114006281.2 110789503.8 93401555.5 67042478.1 50957231.1 103555439 61846519.1 104341545.7 99439357.5 228133121.2 100422087.7 76460278.1 97077346.4 144816416.2 82144898.3 110762155 116082318.8 52306789.9 91323993 109628495.6 60745909.9 173148008.2 134074729.7 146736861.7 90176297.4 74693756.9 72639482.1 68221552.8 46555443.4 68018539.5 63655304 111909073.8 183357500.9 114267970.5 118548085.7 120164310.3 76529592 100429367.5 91637756 78240381 91561680.8 149998996.8 83784101.8 123578897.1 80103457.6 164146429.6 98632121.7 66830788.2 153329531.1 186150053.9 124225125.1 58106015.9 45857633.6 188112615 111735535 61229804.2 103013939.9 100502723.5 86972184.1 119787566.8 89529004.5 67231467.4 93392569.3 3505719.8 89658278.1 95326395.5 113321675.9 80314648.2 104616341.3 65787083.4 143883810.7 121838914.8 62242445.7 59997129.4 48778980.8 63385653.6 559.4722_26 C12100;C16536 omega-Cyclohexylundecanoic acid;Cyclohexaneundecanoic acid;9E-Heptadecenoic acid;(E)-Heptadec-9-enoic acid 2M+Na;2M+Na Multiple InChIKey=WFTPSUGFEZHCGU-UHFFFAOYSA-N;InChIKey=QSBYPNXLFMSGKH-CMDGGOBGSA-N 559.4722 26 4;4 559.7217_48.9 553165.6 2200062.3 4418581.6 3893801 903686 1469540.7 1801854.1 861075.1 1794220.7 1623474.5 1559478.9 1494906.1 889223.1 1515247.7 2419528.3 1167313.7 2069585.2 728924.3 1359229.3 804671.9 1378727.7 1425460.9 1540094.5 1512638.5 1386837.2 3767034.7 2874053.1 1645380.1 1147165 799688.2 727799.4 578239.5 1375474.4 1827371.4 0 2875482.5 1781452 3297122.9 0 0 684097.2 0 2600860.8 230778.5 728156.3 1117979 530130.9 1068295.2 4572723.5 3603386.5 233542 548753.1 0 0 0 1660782.8 0 952241.2 0 0 0 0 764742.7 1555600.6 0 0 5877451 1459001.8 0 900637 0 0 1867581 1132471.5 2865105.2 948948.2 246991.7 0 2027534 0 1289068.5 0 0 1394610.2 0 1696538.2 1461802.3 1404543.8 0 1511364.8 0 0 0 220130.2 0 2996617.4 1843523.1 2012015.5 1834783.7 0 0 0 0 854152.9 0 2932917.7 0 0 0 0 0 0 1577357.4 1311854.8 0 0 0 205252.8 720893.3 0 0 0 0 2049065.9 0 0 0 0 255897 0 0 0 0 0 0 2221422.8 0 0 1316274.6 0 0 0 0 0 848492.9 0 0 0 0 0 2205987.7 3683402.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1127412.4 0 0 0 0 0 0 1364835.7 2449451.8 244895.2 0 0 0 0 0 0 0 0 582915.9 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 1291947 92072.7 0 0 0 0 0 1063070.1 0 0 0 0 284178.4 0 0 0 0 0 0 0 0 0 1737084.7 0 0 0 0 0 0 0 0 1154402.3 0 2021726 2460985.1 0 1455986.6 559.7217_48.9 - - - - - 559.7217 48.9 4 559.9924_60.6 0 911602.1 0 0 0 1481021.5 2354939.6 1354230.6 1721456.6 0 2568313.9 2098496.7 919808.6 1729672.1 2230840.1 2160908.7 1265948.6 0 1515885.1 0 0 2184712.2 2447629.8 2270759.7 0 0 0 1538087.4 1170856.6 2067398.8 1016103.1 3804554.2 0 1373372.6 2079027.7 2095658.8 1758210 0 2056392.5 7835478.5 0 1796008.7 0 0 0 2522493 0 0 0 0 3233307.7 0 0 0 1088521 722352.8 767913.1 298609.1 2122435.6 3027792.5 970048.3 3184651.7 2994274.9 3641582.2 3395249.4 890850.8 0 3259819.8 0 0 576601.2 0 0 0 0 0 574539.7 1483316 0 934784.5 0 2447487.7 0 1739291.1 3364205 0 0 2338110.8 0 0 3629696.7 0 0 2039078.3 0 1712299.8 0 0 0 0 0 0 0 2414102.1 0 1477157 3238191.3 0 1473443.2 0 2661625 1785837.5 2123442.3 0 490547.9 0 0 2067105.5 3467964.8 0 1903406.5 0 0 0 0 0 0 0 3353792.7 215743.5 3516744.3 0 0 0 1986330.1 3719368.7 2287742 0 1106295.6 0 0 0 0 0 1259123.8 3209981 0 0 0 0 0 0 0 2008740.5 726999.7 3547379.9 5395979.2 1959167.7 0 0 0 0 0 0 0 0 0 0 1614967.9 2489861.8 0 2093457.5 0 0 0 2622648.5 0 2130637.6 0 0 2868439.1 0 1607611.8 0 0 0 1699535 0 1588474.6 0 0 0 0 0 0 954968 0 0 1883303.6 0 0 0 0 2855353.8 3474180.9 2217446.8 2327141.4 3334661.8 1815363.2 0 0 2827935.2 0 1947099.2 0 2385245.9 0 1496637 0 0 0 0 0 0 2925451.2 0 2074263 2156535.1 402897.8 0 0 0 0 0 0 0 0 0 0 0 256722.3 0 0 0 0 1668990.5 0 559.9924_60.6 C04674 3-D-Glucuronosyl-N26-disulfo-beta-D-glucosamine M+2Na-H Unique NA 559.9924 60.6 4 560.3099_42.2 112212938.1 134458447 131802148.9 123740155.6 37304751 44360235.4 58329410.2 69726519.3 82369117.9 55216445.5 64535482.2 52656005.7 33881935.2 58826204.5 52155655.9 40004245.6 30458008.6 44524990.9 72706743 53776059.1 50223418.5 62713792 54405437.9 51898284.5 58846430.1 148951915.6 138162687 106659131.4 71325769.2 55815617.9 38291375.3 61127025.5 53290961.6 43125574.2 109123607.9 39727059.9 56089237.8 52532178.2 75652992.9 52098067 68676907 51733279.7 55322461.1 54288353.6 64298967 67932122.5 54490141 54444686.3 134071030.7 140419297 183111062.2 134919987.6 119101347.5 134222938.1 74163768.4 47757739.5 69499373.2 71587120.2 17997406.1 53867101.3 68078810.5 52778743.3 60036877.1 67703855.3 56264958.6 62873923.3 64845419.2 40561857 29378977.3 32454659.6 60413198.9 52648189.2 56030865.7 64383004.4 128208817.6 138393408 41943472.7 65743679.6 70330766 48391672.7 96338223.8 44200153.2 76059841.3 36384669.4 62762638.3 73404387 62158516 38810264.8 69936574.1 30171277.5 75897087.8 87523275.1 105024532.6 56172146.4 36617080.4 73359339.2 48290946.1 142043384.4 147128995.6 168671373.4 143600165.2 132048634.9 138146603.9 41178514.8 66337285.7 75750300.6 46081830.6 85864403.9 41679991.8 63590682.2 48862985.2 78291129.1 52932269.1 65793105.5 65000540.7 56718737 62746075.5 47375814.4 64604156.3 49916572.8 54454532.6 50862529.4 62114979.9 129815838.3 62336552.5 54466097.5 165381331.7 62693013.3 52637029.8 59713239.4 57733312.9 62582799.4 59808316.8 95280056.2 57971403.9 37605801.2 34545070.8 0 45723774 50842597.5 55511771.4 72838811.3 66308078.5 43048226.8 47427596 58041815.2 146576085.5 146861284.2 167503688.5 139243837.2 110447093.5 106303106.9 42625205.5 56062076.6 61727489.8 48011582.2 59682565.5 45600278.4 49744815.3 58080978.7 66719400.1 50329090 51344223.2 45674265.5 69311503.2 110176256.2 39751686.6 42475238.3 82667360.4 52104014.1 49601618.3 61924565.8 72927498.5 121287253.4 132254024.1 81717717.6 56815288.3 63337260.5 51498373.1 68612232.8 95338011.4 84555441.1 34682128.5 70180504.4 51597925.1 42003094.5 71196931.6 88827539.7 50606636.5 46892037.7 50013863.8 42317382.3 56427301.1 50461979.6 57469494.9 62266497.9 175175922.9 180561029.6 168079462.8 153636139.2 142271261.5 133705920.7 69057267.7 36606129 62602648 77795802.9 41879143.3 46949745.7 59151229.6 46834658.3 70157858.2 65287347.3 62786606.8 50999746 50934996.2 46404163.8 52432074 40411622.6 60811260.1 62646940.4 64730055.5 51420806.5 134393324 139924411 49996131.9 70259081.6 73729744.6 45424257.1 34722689.8 70977546.5 42299746.9 98442452.7 54255626 36177127.2 0 47755427.1 52951032.9 80766133.3 57031481.5 47504005 60629592.4 49312772.4 57654856.6 144736714.6 122170008 176034751.1 66723306.9 560.3099_42.2 C15694;C19953 Epothilone C;Cytochalasin A;(7S13E16R21E)-7-Hydroxy-16-methyl-10-phenyl-24-oxa14cytochalasa-6(12)1321-triene-12023-trione M+2ACN+H;M+2ACN+H Multiple NA;NA 560.3099 42.2 4;4 560.4686_26.3 1035307.5 0 3403254.6 4224076.6 980745.2 2627597.5 96386 722439.3 3582945.7 4851885 525994.4 360639.4 0 551605.5 1385902.9 0 862328.2 972670.8 2722962.7 1708455.1 4101953.4 1247182.2 1712011.2 444310.7 2111051.2 4136504.2 3689967 2219943.5 2470406 925751.8 1184685.5 1112833.6 587154.3 2349237.1 288595.4 2141847.6 441742.4 482373.4 1429066.7 326203.4 2823041.1 1710823.4 2616657.4 948510.7 3363828.2 2096882 3224020.7 1133566.3 1020353.9 5006714.4 0 0 3364355.3 10951455.1 995068.7 1722861.7 1582229.2 1115556.5 1196974.1 741272.5 1011103.2 1544032.7 1802385.3 930260.8 1035681.4 1880688.4 2214260.5 1194387.4 2014449.2 1233170.6 1611682.6 1592702.8 1787219.4 1103144.6 3751139.8 0 1149040.9 1839523.3 2494247.2 2031724.2 1661188.4 1394940.6 1183266.4 1662030.3 1481530.8 2021017.6 1611553.8 984037.4 1212415.7 962004.9 1403193.4 1758283.8 1318821.5 0 1004413.1 1629225.5 2680240.9 2456852.5 2460829.9 0 0 3704941.3 4771283.3 6644524.3 823939.1 1185838.7 1793473.3 1784547.2 2356875.3 2803876.4 581176.6 1566121.4 1380618.9 1188621.8 1843860.4 693067.9 1328493.2 538417.7 779528.8 1720898.4 502287.2 962729.4 813056.3 2255140.8 4653083.8 1532315.2 673973.1 1361016.7 1750524.5 1204084 832638.6 1718431.6 989835 2210362.9 978134.2 2411166.4 429681 567697.2 872844.1 1785636.2 907889.9 1537775.5 784740 1076192.4 2684810.8 1144620.4 0 6909265.7 0 0 1713106.5 2263713.9 3017645.3 942.1 2761867.7 880246.3 766357.6 1172885.6 617357.9 903502.7 1663672.4 3322092.2 1679968.9 1888716.2 920476.6 1294863.5 1623823.8 480247.8 0 1517410.6 1226404.2 0 1950662.9 6618092.6 2750315.1 396437.9 1335015.5 819610.2 1823859.5 3804329.7 4632156.8 997819.1 139672.8 2061060.4 3945773.3 1906454.1 2568674.7 0 248511 790730.6 1542218.4 272775.1 2483752.7 2406582.8 2991554.2 1128231.4 0 0 0 0 4894109 4252387.9 4491069 2599127.5 1678599.8 2533169.7 1745616.3 1158380.7 1232302.5 2485322.8 493718.2 2061905.7 3362508.5 1622064.1 1597536.1 888018.9 3019076 1019777.5 0 1605800.7 2444787.9 3041478 3731888 0 3110469.3 1582323.5 131552 3034484 2023864.7 0 2191145.1 118841.3 0 1007429.9 0 0 1536838.5 3475830.7 1690836.5 805821.2 279311 3073932.9 1644205.8 680117.6 3618647 0 801103.2 560.4686_26.3 - - - - - 560.4686 26.3 4 560.4778_31.3 26334927.1 16734254 32875203.7 30094082.1 34812642 69375576 58654818.6 48386346 72514571 75973198.6 25863544.9 38596488.6 21258828.1 19368159.3 50000712.3 40284083.4 32737758.3 36791199.5 43861719.2 39649456.6 65467472.3 42690028.5 54112844.1 25079052.1 46614691.4 45249104.6 34588046.7 34738053.9 39570018.6 21539693.5 34600378.4 47651525.8 53518479.3 55361025.8 21502942.9 41913598.4 31142387 47960620.4 40102886.6 31492365.1 52701994 47248730.8 70090514.8 40249395.1 67570912.2 79420776.9 55244304.3 36802439.2 29613672.1 39920256.1 31971317.6 51811480.7 42589139.2 47489195.3 30868896 33701886.6 38380431.2 40298634.6 31143998.3 38967026.1 17604815.8 41861967.2 38033682.1 31695271.5 18627573.8 55861074.2 56296025.7 41343349.4 47893728.8 29034084.3 39119547.1 36892358.9 52070051.3 26609061.9 45418813.4 52275864.6 20378720.9 56339467.1 70097435.4 48548506.2 44071482.6 37672260.6 20246601.5 51464934.2 52830698.8 54254060.3 53685614.8 24035610.6 38050210.8 23925059.1 29891431.3 50564080.6 40671477.3 19821447.2 63163000.1 76692531.7 92127400.6 45814504.7 31523896.6 30157932.7 29833404.6 39450924.3 30793145.7 48125483 51486606 45858424.5 31494035 29377759.6 45193110.7 73349543.7 30150180.7 41137850.3 38311837 36109973 43159422.7 33587844.4 66854474.3 23489418.2 34634721.9 63772643.3 22510674.4 32890668.8 67678974.9 40337722 57604317.7 28553017.4 32513643.4 52121216 37943820 63641313.6 25782378.7 77168641.7 35367539.9 53522163.4 29253629.6 47468226.4 40869344.3 2687471.8 55117152.7 44001032.1 56000979.2 43922037.6 21981393.8 31351279.6 61766717.5 27711647.4 59294765.7 56921460.8 62105992.7 39729516.8 58771078.7 28785445 36432117.4 9903870.6 30838852.4 19687180.5 38192958.7 29635097.8 25302968.2 30674062 46754333.6 46763670.3 30698782.4 49368434.8 16804300.1 55524872.3 59735785.4 43207253.9 75884622.9 35280188 39126619 44560280.3 44883110.8 62827519.6 30221868.2 22569474.4 43122503.3 26731873.9 38785658.9 35748540.7 86585378.7 40483016.5 31509012.5 47910480.3 53214683.8 34932700.7 43180935.2 50252710.2 24106952 48638239.4 45664252.6 28173800 67633234.1 55947875.5 55431268.1 37626874.1 55549866.1 69247822 39435148.9 32384864.3 26635415 36852228.1 49658135.9 80397955.9 52557201 49453477.6 49610031.8 28883579.9 40391545.7 44832234 30564558.9 34363633 58762666.1 39307611.8 50879165.8 31474835.7 73513676 43251090.7 21880788 51930838.3 77416032.1 50271940.2 31709743.5 41625623.6 79755453.2 43425167.5 19822650.2 42691084.9 43328123 32746985.3 50278834.6 42402443.6 23393687.4 38983262.1 0 48374692.9 40493570.9 46341094.9 32855934.5 56359139.2 24095044.4 57319218.9 57472046.1 30106275.4 28845822.5 19337096.7 31019346.8 560.4778_31.3 - - - - - 560.4778 31.3 4 560.6361_56 22361805 14333734.5 19513799.4 20127211.4 26393776.8 29528759.1 29966694.1 26935111.2 28745148.2 26131193.4 28188217.9 26351325.7 27175073 27449870.8 28900668.9 28201976 26375478.4 27252555.7 29152619.1 28786122.2 29245941.8 30442962.8 27337439.3 30928510.5 30117327.9 24886452.5 23253412.2 26330121.1 32260751.4 33392765.4 27518132.9 28857257 30954994.4 27210227.1 26045630.8 26629735.4 27888266.1 28843393.3 28353313 26554796.2 29796772.1 29465101.1 28428627.2 24405963.3 26544412.4 30745339.3 27200159.7 26296059.7 17019014.3 21721696 22169278.9 17038927.3 28336471.9 29602697.9 27234639.2 27945255.5 26741747.8 26848118.8 31057938.8 27465436.8 28178225.3 31259495.8 30668052.2 25699819.5 28945800.4 32567030.6 28603433.5 26498983.2 32945550 28733457.9 27800015.7 28204437.5 26551351.9 28865505.3 27665474.4 21472412.8 28315174 30103080.2 27939053.9 30136740.5 26854036.3 30279597.5 34511442.2 26392845.3 28504143.7 26669506.7 26253483.6 27395304.4 27235810 26473671.2 30399943.4 25806448.7 23399967.6 30179345.8 27585344.7 25880261.8 27487693.8 20268206 22419328.9 14398569.6 23335603.9 20774509.2 19510834.5 29345003.2 28510916.5 28745292.9 30284450.7 26550388 28699952 30137107.6 28744394.8 28609169.5 28927918.4 28383748.9 28454884 24431002.1 28719523.8 25526765.6 25819164.6 27104927.5 26264350.7 27685670.7 26907471 23006132.3 27899329.9 26484973 44933789.1 25584444.1 25866886.7 25967376 27153139.9 26355718.4 28920248.3 28515456.3 25414702.3 28182381 27081869.3 0 27578983 27165674 27011792.9 27692502.5 27269627.9 25137953.4 29594924.5 30942639.3 21187144.9 30949445.5 22334470.7 14726833 25844519.8 12488806.3 28209206.5 26849160.6 24757162.8 30264293.6 26607842.2 26048129.6 24509975.7 30476296.5 27797646.9 26738271 28232949.5 27690829 31730900.3 33363354.1 28140235.8 26721822.8 29303498.8 27705328.4 25985820 28591357.8 27738441 24446439.2 17612041.6 27850187.5 28653225.8 29701457.2 28954948.8 28894908 29168624.5 27673902.2 26100510.6 27538516.1 27544877.7 27566288.6 26714851.2 25101770.3 27896166.1 24445877.2 26426654.1 26572269 26058180.3 25981801.6 28942357.4 28346312.6 29877302.2 31775414.3 23404324.1 15738861.2 20207632.8 19703357.6 28387245.4 32052668 28480354.2 27515252.2 30725606.8 29525673.5 28086047 28130435.1 28643785.3 30119079.9 31713635.3 29958979.3 27458588.9 30011129.1 28190766.1 28729759 27860824.6 29112376.9 27335334.2 30183946.3 26162160.4 25171121.7 29431792.8 28586144.9 31123019.5 26876198.7 26463262 28204300.9 26967675.5 24071786.5 26484084.5 26395159.9 0 25780440 26282133.4 28218243.9 28255079.5 28437268.8 28145254.1 29567021.7 25722808.4 21506540 21098957.8 14562133 27811442.4 560.6361_56 C18203 22445-Pentabromodiphenyl ether;PBDE 99;BDE 99 M+H Unique InChIKey=WHPVYXDFIXRKLN-UHFFFAOYSA-N 560.6361 56 3 560.7386_69.3 0 3354680.2 4098005.8 3485762.2 0 0 0 0 0 0 0 2440141.6 0 0 1464484.3 0 0 0 0 0 0 0 0 0 0 4404253.7 4440476.2 663851.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3146125.7 3737119.7 2111519.3 0 5102063.9 5470386.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4505300.4 4643743.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1054212.5 0 0 0 0 3635290.1 3154230.3 3815886.7 1904163.6 3685443.8 3882081.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2917591.3 0 0 0 0 0 0 0 0 0 0 0 0 0 814028.7 0 0 0 0 0 0 0 0 3492449.3 2690564.2 3156284.8 2542506.7 3212745.9 2621554.3 0 0 0 5315778.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4525940.7 3189220.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6254800.7 2149790.8 3220658.6 2244474.1 4362568 3764249.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4764771.3 3865264.4 0 0 0 0 0 0 0 1476048.6 0 0 0 0 0 0 0 0 0 0 0 2495592 3087674.5 1990167.6 0 560.7386_69.3 - - - - - 560.7386 69.3 4 560.818_57.8 6035235.8 0 775945.8 1893212.2 4631425.9 4795086.5 2599055.7 1360110.1 2714100.5 3762768.7 1849581.9 2210434.6 3897071.9 2768664.8 2202535.8 3398166.3 3574431.6 4620437 2916979.3 2918973.1 2874620.3 2601082.1 2571954.6 2342136.5 2268353.3 501414.6 449185.7 2641105.1 3188817 6152044.2 3258578.6 3457809 2849406.2 1487043.1 3803734.5 3051004.8 3041331.6 1543771.8 2490367 3887845.1 5430764.2 3239726 5379789.2 3069733.9 3708179.8 4740107.7 5533639.4 5352553.1 1705029.5 800725.4 1362384.9 299451.5 663875.3 537412.1 3662222.3 4123559.1 3640194.5 3553622.1 4493560.7 3375068.6 4334104.9 3043778.7 3797258.9 3211933.1 3815424.3 4732013.3 4441763.3 3510603.7 4352538.2 4509521.3 3555834.1 2922022.3 3764268.4 4676305.7 444924.6 660218.8 4072552.1 3910362.1 2790638.4 4949516.8 3923891.4 3721998.6 6660578.7 2584437.7 3158850 2991611.8 3416567.6 3402179.9 3199083.6 2467742.9 3402731.3 3672834.4 1540219.4 3102349.7 4758299.1 2970084.8 2991619.4 281980.6 261397.1 489431.8 649644.8 859550.5 788334.3 1890325.1 3364345.8 3038019.9 3675870.2 3728305 3495673.6 4325618.1 3713701.7 3918626.5 3580008.1 3227500.8 4797716.5 3574170.4 3655094.8 2222502.5 2693274 2970368.7 2982680.4 3520723.3 2995469.5 900349.1 4327621.9 3505579.6 10034627.8 3153543.2 2881362 3004017.8 2525750.2 2480687.4 4091330.6 3263926.4 3671878.9 2430102.5 2476681.5 0 2778531 5365035.6 3466830 3247573.4 3609107.7 3148340.7 3761582.1 3490108.1 1173426.6 1833788.4 1010406.6 0 2660328.6 0 1035656.2 2039664.4 5815351.7 1616510.5 2711564.8 1430827.9 2937722.1 3449748.4 3062673.6 3193744.2 3459775.4 3261601.9 4623587 5202258.1 4272490.7 3871378.7 1982653.8 3995498 3609906 3154837.5 2631374.6 15178.1 0 4425616 4771142.4 3282098.6 2178261.9 4257599.2 4128991.7 2753341.4 3351172.3 4638891.3 3634157.3 4346901.5 2554991.3 3391477 2727242.4 3957576.6 3114157.1 3189386 5711845.1 2036682.2 2511720.3 1758195 1361676.1 767713.2 862663.9 574291.9 288660.1 489759 3869111.6 4075728.5 2583143.3 4246302.4 3567917.9 4175844.3 1985594.4 5578352.3 3781543 4719303.6 2394258.9 3863652.7 4934744.4 2821004.6 4063455.3 2848817.6 2829592.7 3208361.2 3191637 4463045.2 1701640.8 1140954.9 4037953.1 3351967.2 3307626.2 1443091.3 3826704.9 2930782.1 3596470.5 1788798.8 3660968.8 3713146.7 0 3863320.5 2627818.6 1954159.9 3557691.3 4606601.2 3504917.7 3490047.4 3246305.5 195960 474282.8 56784.8 4123478.8 560.818_57.8 C19995 Microcystin RR M+2ACN+2H Unique NA 560.818 57.8 4 560.9854_61.4 0 1203151.3 0 0 4423007.8 4671278 6481189 3607610.4 4764601.3 2563479 6658765.7 3550442 4793420.1 5156143.7 5420218.9 7750246.7 4871316 4038787 5332478.4 2572400.8 3576623 6691947.3 8100300.6 7031785.4 4692707.9 0 2381236.4 5589806.4 5487936.8 7252237.2 3013993.7 5329524.4 4162599.5 6273566.6 4688836.7 4356824.3 3613896.2 4381687 4327254.1 4817236.7 3332686.9 5801366.9 4317860 5045525.7 5639878.4 5648802.7 4579959.9 0 0 0 2228260.8 1452961.3 0 0 3403008.8 4427715 5722059.2 3434755.9 8706782.6 6162476.7 3925215.2 6210992.9 6003995.6 6617587.3 7921622.5 5880323.8 5122302.4 5054999.2 4777661.6 4385596.3 3846445.9 3511754.9 3753490.2 3905943.2 778357.1 1577381.2 4007259.6 5440718.4 5109658.2 4792302.8 4277175.5 6290528.6 5800186.2 5918260.5 5172558 4833095.2 3617154.9 5124406.4 3014876.7 5309188.7 6588983.1 3901027.4 0 7217514.2 3851192.1 5274461.8 0 1283269.7 0 2247989.2 1857418.6 838683.5 2081449.3 7823401.9 4409839.6 6137321.3 4125555.9 3247071.4 5967237.3 4957059.2 6815513.9 6004740.2 5718473.9 4961234.2 3480488.5 5232599.9 3689591 6291657.6 5261491.3 4140747.2 5096339.2 4298235.1 4375398.6 1731202.7 4119249.7 2998024.8 6807552.6 5963192.4 5024953.9 5083814.8 4718812.5 3076466 3435223.5 4327459.6 3547975.7 7163167.3 5395185.1 0 6747538.5 4508751.3 6447316.9 3405950.3 4369755.5 4072496.1 4836811.5 8388940.8 0 0 1197844.6 2438579.2 0 237772.4 5457575.5 4670298.9 7703788.8 9742648 4687837.5 5798448.4 0 5036089.8 4215401.4 0 4683133 4798162.1 5012275 4679904.9 3011077.1 3551049.6 6270418.8 6347768.3 5791902.2 4704187 4590500.1 0 0 5250066.3 0 5734983.4 3350271.3 5547978.6 3970478.5 0 4270599.8 3747922 0 5098812.6 5272963.1 3622457.6 3626009.5 2738776.2 4069228.6 3693479 5579275.6 0 4426935.8 6149521.6 0 0 905258.2 1367433.6 0 0 4792450.9 8895514.3 5619036.9 5564122.6 6281938.4 5116748.4 6253662.4 2884317.1 4340068.7 5546618.6 3092455.2 4686074 3669472.2 6556011.1 4530221 4759994 3338944.7 4972423.7 2927799 4438519.5 3690251.6 0 4178597 5461280.1 10061540.6 5711308.3 5411102.3 4308273.4 0 0 4496804.2 5313080.3 0 3996120 4346241.2 4348045.5 4261459.1 2844462.1 5152131.2 4904600.6 4116391.3 0 1392451.6 1047772 0 560.9854_61.4 - - - - - 560.9854 61.4 4 561.3137_41.9 32276828 38343447.3 35469799.9 36077538.3 9376382.3 10723847 15498035.7 18048267.9 21035725.5 12917206.5 16735324.8 12278587 7821005.4 14101074.4 13491907.7 9914490.5 7472963.4 11555975.8 21535886.6 12516845.6 13143395.9 18437541.3 13800175.9 13304871.3 17544234.1 40695190 39095852.4 30416590.6 19162318.3 12810432.3 9384598.8 16534064.6 12417966.4 10782618 29552643.3 8591676 14454314.4 13725972.9 19761852.3 12708565.3 17679043.4 13708046.9 14923844.5 13397729.6 16434052.5 17614898.4 13214571.4 14504915.7 38791906.9 40776069.6 52183628.1 37369613.1 38193296.4 35407773.4 19546647.4 12565851.1 19907432.9 21551753.3 3687374.8 13334251.1 16809375.5 11601003.1 16393120.4 16351191.4 15648914.9 15899937.9 16295089.9 11073751.8 6870177.7 7366271.7 14901103.5 13227574.9 15423047.3 17601019.9 38572982.1 38389974.9 11344076.4 16726812.6 17159271.7 13789785.4 23483953.7 10543868.3 20136768.4 7940830.6 18035315.5 19878032.1 18603670.7 9100849.1 17516856.5 6765750.2 18754212.4 23943325.9 30964431.2 13058519 8694274.5 18979584.2 11051123.5 40113871.2 36984090.1 49415326 39564624.3 37857707.8 34324524.8 9716993.7 17032203.6 19022523.8 11291455.4 23895606.6 11188135.1 16206064.5 12303748.8 20417644.4 13147045.1 18033353.3 17317938.7 14143379.9 14569333.3 11269676.4 17215998.2 13450089.5 14109036.3 11925364.5 15938402.8 37750595.5 15739145.7 14609523.6 54774537.5 15390747.5 14431635.3 15736711.1 14987708.8 17112915 17559495.3 25938591.9 14767280.6 9385135.2 8345833.3 0 12891274.8 13248345.3 15086112.7 18054766.1 15648232.2 10887822.1 12916905.2 14557579 38263392.9 39510188.4 48425906.8 37743223.2 30689472.4 32034897.6 10832166.5 12999752.4 25299158 12276179.4 14537577 11640567.9 12870179.5 13980299.1 17393855.7 11399306.3 12452566.5 11875567.4 15718965 30973491.2 10392957.1 10214204.5 25201903 15446899.4 12665407.7 18388551 19147392.3 34221717.7 35558153.3 20132835.9 15897695.3 15295399.3 13024500.1 17424085.3 24711302.3 24221522.6 7390412.3 18272756.5 11628007.8 10446138.5 17451557.5 24002692.3 12142577.3 12010057.9 12338622.2 10442591.6 14457433.4 11085600.2 14704399.5 16303519.5 52185854 51163998.4 46590957.5 38948398.4 34783553.4 31511446.6 17593932.4 9308643.4 16115084.7 18561644.4 11697958.6 12291108.9 15708526.3 14269510.4 18276485 16120594 18806809.7 13421605.7 12547333 11542838 13409773.8 10840876.4 15778806.1 17736391 17288829.8 13446747.4 32109605.9 34043058.6 12555220.7 17896838 14897069 11476866 10012394.7 17712764.8 10712739 25771013.4 13920339.6 10115328.2 65061018.8 12821429.1 15213805.7 19788635.2 14373321.5 12616687.4 16096421.5 13091755.3 14157538.2 36738804.8 33949960.3 44669867 15977696.8 561.3137_41.9 - - - - - 561.3137 41.9 4 561.486_26.3 29717365.4 17551275.1 19995503.2 20696154.3 48678947.4 93589591.8 53570091.7 48419202.1 85686450.8 90523288.9 36460050.4 45914509.5 19941523.7 21615807.7 53916364.9 32727355.4 29216344.8 60511642.7 55980802.7 44166340.4 83201084 45231950.4 49498697.9 27484243.8 45173452.1 25637482.2 20413735.7 45917265.1 48202741.4 35358402.6 31330938.6 44841203.3 59961193.6 62381104.9 18695451.3 44984108.1 35880410.4 45495519.6 46529760.7 34730088.6 50373363.8 58202415.3 91340569.8 33747187 73922564.8 98942541.6 45304138.6 46974630.7 19600503.5 22807009.5 38526109.4 39985523.4 26744044.3 26320644.8 34006544.9 39540748.3 41854145.9 41480062.1 36947310 63956927.2 22102554.7 53268950.8 42241992.7 31731958 23399548.7 60491484.3 44900500.4 45045872.8 61858493.1 43127701.7 50945386.7 68001823.4 41828818.6 27243298 28595399.3 25016913.6 35767207.7 47749727.7 82739652.3 43206465.5 48827956.2 34159868.1 29256047.6 58161318.6 47105469.1 43396151.5 50667751 32474941.5 60901619.1 32826692.8 32472951.3 51096421.5 36365184.2 19544730 66128223.2 87252846.6 148657808.7 28390077.6 25487248.1 32295933.1 0 23068661 22608109.4 43425808.9 72116056.7 50789448.6 43030870.1 31135942.3 61715286.7 88274527.8 38133036.3 73774115.1 51460285.4 38412686.6 56100595.1 31089834 56674104.4 32388997.6 35706491.1 75973768.2 23318872.9 41598610.2 77422071.4 19934781.5 83936894.8 34555773.9 27072469 58357812.7 38331153.2 68711086.8 27939547.6 87586121.7 38898449.7 84151950.6 33171530.8 44593807.8 31912767.8 1939533.5 61742007.1 53018096.7 53027200.7 43549187.5 22405449.7 21686070.2 66971476.1 36128689 18977089 19690460.5 33797247.4 28827420.4 28405589.2 26286194.5 48179430.6 15945872.1 29515309.7 24551271.1 45131634.8 43640491.1 40783693.5 37893378.7 58403758.4 47396928.7 34820336.5 62662928.7 21402408.6 64171092.3 49415884.9 42108549.5 113414566.6 41504301.2 51605867.2 39134010.8 56053285.4 36780784.8 25549688.5 23918945.6 55645974.5 31007289.4 45887809.3 56454793.3 140753947.8 47069258.6 36813115.8 40542552.9 51605862 40955228.7 36841287.2 41646831.6 24189859.9 38679817 40243539.2 31718773.4 73990202.2 50374181.3 50106247.4 49739564.9 21776931.8 27060089.8 37631861.5 14820020.5 14803436 15370167.3 48438698.8 91277842.9 75972653.7 43811931.3 54866122.4 38218043.1 31104204.8 55468674.4 42668341.9 54902353.9 87191413.1 33900885 58820105.9 32785502.1 68361594.3 48505041.6 30522650.7 87609570.5 75585188.9 56054944.1 16327697.8 12125553.2 93708258.2 50632174.7 23693247.4 45489742.6 44797683.4 61879572.9 57899609.1 64688911.3 25673399.5 39796498.7 0 39332225.5 48743301.7 47453617.9 50292652.9 55527352.1 24649951.8 55802708.8 47779832.6 18696149.8 14912160.5 41155103.1 36472108.7 561.486_26.3 C01595 Linoleate;Linoleic acid;(9Z12Z)-Octadecadienoic acid;9-cis12-cis-Octadecadienoate;9-cis12-cis-Octadecadienoic acid 2M+H Unique InChIKey=OYHQOLUKZRVURQ-HZJYTTRNSA-N 561.486 26.3 1 561.8745_65.9 9632912.9 7452768 10794945.6 7942501.7 9127686.8 11687861.5 11447484.5 10688838.8 11893069.5 12876195.2 13128979.7 14052999.1 12333998.5 11698906 12316867.3 12066421.2 11744088.3 11327643.6 15631423.4 12332307.4 14147578.5 12371704.3 11020424.1 13224332.3 13247834.8 9792970 10365517.2 11590476 13956930 14670716.6 13851462.3 12941641.2 15228323.1 13560515.8 16150431.2 13725370.9 12277948.5 11570098.3 12415507.3 12326738.1 15004509 13427956.9 13694179.5 9952873.9 12103162.7 11817657.9 11212166.9 9823960.5 10555062.2 10126181.6 8364070.4 9381440.9 9249904.3 9027983.2 14463687.7 15183068.4 13732598.1 14329999.5 12899020.7 10715489.2 13114050.8 13024604.1 12626407.6 13132931.9 12044779.2 14325737.8 11510411.1 12725275.7 12881444.4 14077410.3 14359740.8 13379937.8 13691754.8 14685619.9 9507928.8 8838516.8 13662941.6 12450463 10895816.6 13019702 12861889.9 12697749.1 13784434 11808327.2 11558114.3 9947185.8 12524902.6 11928982.4 11053741.9 11220766.1 11198626.1 11316499.3 8125854.7 12069511.3 11983450.4 9951097.7 12443038.4 8646853.4 8809455.7 8174498.2 7081850.2 10052295.6 9871142.6 12156039.2 11937999.1 12038949.7 13500519 13031362.7 11878554.5 12750624.9 12232051 10988811 12788310.4 11650733.6 12330125 12937991.5 15472389.6 11872245.8 12051054.5 14416718.5 9556057.3 14653009.9 11702911.9 10205920.9 15563671.7 11834790.5 10694648.7 13034727.6 13138256.4 12513867.9 11981721.8 13332650.1 12445166.9 13368581.5 12687070.1 12437521.1 12844088.5 5436337.6 12957279.9 11565297.5 11606288.8 14192679.8 9709589.6 10341095 12129601.8 13419811.8 9918965.5 9978715.5 8359609.4 8568211.6 10546919.6 9058562.7 9657747.5 13235850.3 11269641.4 12905030.3 13470352.4 10097903.5 10352268.9 12082102.8 9056937.7 11539650.6 12460685.1 16542867.6 13886731 15776174.9 12940908 13548872.6 13806355.9 12552267.8 14446724.9 13513012.9 13451576.7 10758149.4 9768515.3 15612695.7 12614701.8 11443458.1 12623428.2 13092219.1 14424137.6 13897753.9 8400207.1 10459264.7 10867845 9974941.5 10949347.9 12280245.7 10867071.8 12229430.5 12770649.8 11631693.9 11891581 11965815 11970690.3 12723281.9 12787989.5 7836100.9 9115777.7 8086250.4 9938617.9 9131060.2 12836197.4 12870168.5 14499297.5 12840820.3 12176676.6 10902417.1 12800440.2 17296921.5 13123626.4 13688984.9 12260436.7 12008024.5 12093413.7 11375914.6 14062890.4 12346370.8 13090772.6 12835406.4 12869211.5 12068892.9 10049003.6 9890885 12184694.6 12094878.1 11698412.8 10779483 11593964.3 13535755.8 12574913.6 12253621.7 12836270 12597251.4 5666675.8 12586431.4 13818410.4 11726005.6 13448149.3 13615555.3 12556503.8 12823060.5 13135865.7 9971634.1 10891985.1 7216884.8 10507702.1 561.8745_65.9 - - - - - 561.8745 65.9 4 562.009_61.9 0 0 0 0 0 4334854.9 3281980.2 0 0 440219.2 0 0 2368996.3 1717745.1 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3591819.2 0 5624389.1 1701869 2978321.7 1886697.8 0 0 2283748 2290449.2 3224899.1 0 3437754.4 0 0 3012496.9 2082745 0 2961973.9 0 6340853 4121569.3 2952470.5 3844249.8 0 0 0 2084818.3 3471768.3 0 2846947.3 0 0 29226033.3 0 2922440.5 1980687.2 1817035.3 1482919.5 2037410.9 2828400.6 2228789 0 0 0 0 0 0 0 0 2922285.8 0 0 0 2548809.8 3855338.6 996444.8 2074882.2 2359577.9 2083584 10964499.2 2887839.7 451769.7 1070863.3 0 0 1515187.3 3629371.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6965808.4 0 4910175.1 0 0 3204943.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2805735.1 4027149.3 0 0 0 3106160.7 0 0 0 0 0 0 0 0 0 1673421.1 3686154.4 0 0 1619032.8 2684553.4 0 0 3596935.7 1992045.7 20406736.5 1076945.2 0 0 0 0 0 0 0 0 0 0 0 562.8152_58.2 - - - - - 562.8152 58.2 4 562.8303_59.4 0 0 0 0 0 7005611.5 4558456.6 0 0 0 0 0 0 0 3655067.2 0 0 0 0 0 0 0 5404600.6 0 0 0 0 0 0 0 7026606.9 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 3448214.6 0 3317208.1 6324098.2 0 0 5562684.6 0 0 5100636 3331281 0 0 0 0 0 0 0 0 0 0 0 3332902.6 6516802.2 0 0 2228799.1 0 0 3361037.3 0 0 0 0 0 0 0 1023107.3 0 0 0 0 0 0 0 0 0 0 0 0 0 4597490.1 0 5993152.2 2605378.9 1501916.6 2453477.5 0 0 4003459 0 0 2931412.4 0 0 0 7048765.1 0 0 0 2930996.8 0 0 0 0 4484999.3 0 5296110.8 0 0 2817356.2 0 1427511.6 0 1552280.4 2497987.7 0 4564646.1 0 0 0 0 0 0 0 0 4879835.1 0 0 0 0 0 0 0 2235462.3 0 0 2723805.5 0 0 6282833.5 0 2888605 0 0 0 0 0 0 0 0 5222881.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2679730.3 0 0 0 0 0 0 2760609.2 0 0 3756606.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2899800.7 4409076.2 3124561 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 562.8303_59.4 - - - - - 562.8303 59.4 4 562.8726_65.2 3334226 2021469 3605522.7 3056861.3 5735409.6 3499524.7 3133857.1 7055686.8 4885191.7 6802510 5425725 2682743.2 3090669.7 5613179 4645173.3 6728556.1 4052232 7179211.7 7327769.9 4902851.2 5380032.5 3740918 3622817.9 3870287.3 3877131.2 3103614.2 2807356.6 6373853 2743502.2 3180346.2 4891366.6 3697213.8 4724111.5 6315597.9 4037088.7 3726935.8 3609896 3003216.7 3306760.1 3844925.6 3524850.8 5781207.1 3452974.9 3342902.5 4566485.4 2896876.9 2857636.8 2758702 3341458.5 3475075.3 0 2872285.8 2529828.7 6055810.8 4260561.4 3775515.9 3736986.6 4086920.6 3275822.9 7237734.4 3312058.8 3534521.1 2613950.5 6235502.5 2631075.4 6854812 3731595.7 5398258.7 3036139.7 3912542.6 3989561.2 5206993.6 4416132.5 7122359.1 2602529.4 3522850.1 6368877.5 4895927.6 3935054.6 4461493 4502950.6 6415505.5 2652048.6 3403387.5 3683282.3 3187361.4 3524557 3638618.3 2267046.9 5108142.3 4928797.7 3513230.5 3314123.1 4482889.9 3810852.5 2871456.4 5264069.2 2524303.6 2485611.6 0 0 2425237.1 2531578.4 6599748.4 3110286.7 2941421.2 4764743.9 6355216.6 3278307.7 4113886.3 4297828.7 4264408.9 3291916.4 4505027.9 3177464.7 3474514.7 6281772.8 8139651.2 4809341.4 4378282.8 4105607.2 4550992.6 6438425 2871765.4 3923286.2 2846071.6 0 6545912.9 4140045.2 3083167.1 3891858.2 3682135 3879359.9 5190549.7 3600209.5 5492643 4218068.4 0 3771851.7 2972933.1 3323685.3 3788563.3 3023561.9 3119301.1 3965566.2 3526422.7 3640658.6 2551258.4 1227996.6 2726439.5 3421072 2300892.2 4458616.9 8116859.3 2710097.5 4272193.8 4144602.6 5333958.6 3345638.6 4461761 3385726.6 3220135.1 3439719.6 4903648 3793902.6 4100579.1 3506549.6 3603029.3 3736772.6 7769318.5 2936880.8 3989391.2 4973934.7 5812015 3103798.9 2567547.4 6907808.9 4614293.4 4122119.2 2248967.8 4033650.7 4463623.7 3428574.1 5696335.3 4611170.8 5917056.2 2796429.8 3569581.1 3703955.4 2391001.2 3658353.5 5490974.4 2751297.4 3803804.8 4121082.4 4688010.9 2940990 6282943.9 2953479.3 3591345.1 3673719.4 3652344.7 6655409.4 3404504.4 5428620.6 7409016.4 2891469.1 5860102.3 8986755.9 2747730.4 5453129.7 5532537.6 4654759.1 4723472.4 3643080.3 3905136.3 4239105.7 6754815.9 3646137 3384140 3838377.8 4727816.2 4560846.8 3085142.4 4014534.1 2133053.7 3723075.4 3636910.3 3118179.1 3019464.4 4409384.6 3079592.7 3546359.1 3316609.9 0 3410410.9 4283635 3912811.7 3283140.9 5241269.5 2968902.2 2954870.5 3488393.2 2584299.2 2440921 4692553.9 5035791.5 562.8726_65.2 - - - - - 562.8726 65.2 4 563.011_61 11467566.6 0 3190071.5 3446938.9 15560796.4 25478294.6 19367847.3 10735033.9 18801448.9 13132177.6 19213666.1 14897986.3 17738158.1 19320786 16166589.2 22284665 20349845.3 18551135.8 17058463.5 15539921.9 15042516.9 19782649.5 23003976.1 22012666.7 24279893.9 2337136.1 2764501.2 9712493.9 21018756.1 30091842.1 16204731.2 24544655.7 16808756.5 15529322 22093802 17118478.2 18626868.5 16817219.8 12272920 13988996.8 18843960.5 22019651.3 19720281.9 15712299.6 11682250.4 17704005.3 12893483.1 13891076 2424877.5 2351846.9 0 0 4180820.3 3613095.6 15331813.3 23873812.6 15607994.1 14114203.1 30793225.1 17000882.6 22150898.3 25662856.6 20406448.7 16237244.6 22457157.1 21934017.9 21990698.5 15919492.2 23056038 18725173.1 20016236.4 14309726 14153682.8 17733983.8 3691973.2 4029543.5 18465235.1 18638758.5 15517400.1 17303904.5 15825760 19108715.1 22654370.1 13937093.1 19719278.2 13941586.2 12640425 16451541.8 14058915.5 13146324.4 22804634 15313630.2 7493326.7 27983873.8 19343403.6 13217199.7 16697266.7 3197880.4 2925560.1 0 0 2484197.1 2408249.9 19550941.4 18499095.5 13132580.6 17895450.8 10886337.8 31694149.5 23883528.6 23365833.1 15907025.4 17315335.4 14760508.3 22861490.8 13102526.3 17771110 13793608.6 13717023.6 15722712.8 19780578.1 19389183.3 20881161.1 2375875.3 16594677.1 13845005.8 29141179.3 14013685.6 13955309.8 12978894.1 14729123.7 13102532.4 17015745.5 15499192.3 13556082.5 16007052.4 14444003.1 27379168.5 15935802.4 17817477.4 16912441.7 13344982.6 12239497.5 14560558.1 14923503.8 27566977 4015859.7 4816388.8 0 0 4131617 0 19470723.2 12645403.9 29757589.9 23938162.7 22722819.2 14182611.8 8104776.2 25452373.1 22158610.8 17231177.1 19035673.3 16317231.8 29114904.6 23715579.1 15865222 12529258.3 15857260.5 22811345.2 14539166 18303500.2 15932551.6 3561158.6 0 18394850.4 16461773.9 16472677 13293239.1 19034354.7 20270380.7 12577160.8 14100161.6 12891690 12426137 12738424.4 13285102 11795000 14475764.9 14401044.3 10650703.4 13006620.4 10649998.8 9465128.4 17197675.4 16512279 4175028.2 903621 0 0 3281463.9 4009805.8 15355502 30753900.2 17962915.7 17105487 22501250.3 18769779.1 13619182.4 18454575.7 16019685.5 23394000.3 16849462.5 16850383.4 15180510.3 23442655 15580192.8 15020183.7 12187956.5 17959135.7 16324626.8 19303989.8 3171245.4 2334431.2 17906229.2 14458932.3 34892590.3 15253949.8 14056518.6 13863701.4 13530429.6 6533825 13309163.2 14843252.7 0 13115230.6 12623792.2 12237766.8 14768892 17737183.5 14452811.7 24908332.9 12483691.8 0 0 0 12893597.7 563.011_61 C04286;C05699;C18391 35-Dinitro-4-hydroxyphenylpyruvate;L-Selenocystathionine;Dithiazanine iodide 2M+Na;2M+Na;M+2Na-H Multiple NA;InChIKey=ZNWYDQPOUQRDLY-UHFFFAOYSA-N;NA 563.011 61 4;4;4 563.3291_41.8 29360350.4 44447128.9 45137206.8 43928746 8528025.1 7096964.7 14236326.8 16295382.1 15761820.9 8764437.2 9536528.8 11593929.3 9547260.4 10462112.5 9282869.2 13099303.3 9890990.3 8426167.4 9216639.3 16570487.8 13679514 5836163.6 13300265.6 10977220.6 17562263.4 50299338.6 49186120.2 12802165.2 9165563.1 8793382.4 11943803.9 12408648.4 15330000.6 12274043.8 19016486.7 12789185.7 10414604.9 14972524.4 16272783.4 11591560.4 13298196.8 13035232.6 9940631.3 15323659.1 10465604.2 11508338.5 16178640.5 13064806.1 44239677 48857815.7 61493549.1 43317704.7 46671088.9 46897745.8 13908052.8 8881792.8 10120913.4 9864486.8 4642446.3 10040418.7 15507957.8 10062828.9 12232350.3 12497388.7 12033674.7 17338224.7 15361127.9 11984351.9 6595685.7 10605789.1 11614743.4 13666357.2 10900279.5 7253012.1 46299576.6 47335521.6 11922461.3 11775007.7 14996914.7 15747427.2 15457461.1 12004575.7 18565551.7 6378971.7 10064240.4 18220756.7 11464781.8 11123221.4 11573256 11511323.6 16816009.8 14573022.8 22452162.8 6797710.2 7295791.2 14786372.2 13835436.4 48469171.1 48671129 55483126.7 47076009.5 45239548.2 44541431.4 7639231.9 11269859.1 13658084.1 13649813.5 20947204.7 10068160 13284081.6 9562454.4 11398719.4 9836419.9 11961925.8 13416629.6 11455758.3 11977037.6 12925843.4 14341378.4 14338256.1 13903797.3 11245022.9 13195683.8 46498623 13521597 15028771.5 32193299.5 15029116.5 11862640.1 11528595.3 12245327.3 12610841 17805706.2 10494954 11720512.5 7460108.3 10268360 0 12720027.8 11626265 12216368.8 11725194.8 18126155.9 12293310.7 10385788.4 18654571 56915243.3 54026869.8 58322563.4 44050797.7 42250626.8 40246562.9 9522298 13945641.8 26306426.5 14334005.8 9792392.8 8222745.3 9871070.9 13058172.2 12192206.2 11267716.8 10894949.5 10055269.5 13636380.4 16944828.5 11611575.5 8051747.6 8536190.1 10235876.3 11647195.1 9570881.3 12939639.1 47273928.1 45755067.5 13524395.9 13415378.1 14037201.9 15020972.7 14119428.6 9351257.5 16392445.4 5785715.1 10325901.4 19018788.8 7995509.3 14198037.4 10581085.8 15069931.4 12816198.1 12491678.1 9810054.9 17468351.8 13171931.5 12136370.7 13516689.6 65687198.6 42337254.7 55402186.1 47350082.3 47221817.6 43051831.4 11205961.3 4050466.6 12783821.4 11626586 9003793.2 14095032 13303201.6 12638263.6 17119949.1 14152556.3 12055082.2 12221233.8 16392161.5 9716185.1 12482333 6696130.1 11209590.2 14374993.1 13066709 10776185.7 44226663.5 46278561.8 6931312.7 10608739.9 17158860.3 14680448.6 6431799.3 12901202.2 6717290.2 18792929.4 9150757 6867439.9 43535858.1 9708647.1 9874733.8 13029574.4 11155919.3 14268235.1 16466940.6 10531977.1 11554226.1 48038586.7 45213219.8 52031935.6 12425117.2 563.3291_41.8 C06685;C09996 Cycloheximide;Americine 2M+H;M+NH4 Multiple NA;InChIKey=SBDJWBSJRCPRDV-PFONDFGANA-N 563.3291 41.8 4;4 563.4294_25.8 0 0 0 0 0 5500155.4 2088280.9 0 4873704 4579968.1 708695.5 2365250.2 0 0 2698549.1 0 0 0 4364875.2 0 3350735.3 0 1150908.1 0 0 0 0 0 2371717.4 0 0 0 0 0 0 0 0 2412956 10942426.8 0 0 4362859.5 3839305.5 0 4108407 7596965.6 0 4437655.9 0 0 0 0 4089895.4 0 1329014.6 0 610056.6 0 2638765.4 4482028.4 0 0 0 2676207.7 0 5720432.9 7297007.7 2299833.5 4075906.2 363444.9 0 0 2808420.2 0 0 0 0 4231641.6 0 2653831.2 0 3058254.5 1398080.6 0 4732670.1 5994906.6 0 0 0 0 0 0 0 3662410.4 2741074 0 9327931.1 0 0 0 0 0 0 0 0 2301111 0 0 4119307.6 4085996.1 1943416.5 2572741 0 0 3124348 0 5328031.8 0 0 9516823.4 2301552 0 3230249.2 0 5358480.8 0 528778.9 0 2275397.3 2929076.9 0 4414573.6 1350587.1 0 0 0 0 0 7116487.3 0 2496314.2 0 1073179 3681493.1 0 0 0 0 0 10578284 0 0 0 4702002 2783310.7 0 0 3595346.8 2730772.3 0 3289510.7 3524216.8 0 2483990 0 0 3205320.5 0 4509345.2 0 2320671.7 0 2792132.2 0 0 4988896 0 0 2057252.4 2604152.4 11108373.2 0 0 0 0 0 2246167.3 0 0 1324775.4 0 0 6498149 0 0 1880621.5 0 0 0 0 0 0 2411352.3 11244982.2 0 2474600.1 2460510.9 1320861.3 2577621.8 3291809.1 2903472.4 4092898.9 4424794.9 0 0 0 5238399.4 0 0 5187915.2 5091623.3 0 0 7286718.6 6894199 0 0 0 1879714.6 2806369 0 2600378 0 0 0 0 2011076.1 0 0 0 0 0 2174014.8 0 0 0 0 563.4294_25.8 - - - - - 563.4294 25.8 4 563.4673_26.1 0 0 0 0 0 0 0 8000975.8 0 0 3841349.6 0 0 0 0 0 0 6448567.9 0 0 0 0 0 925543.1 2637330.9 0 0 0 0 5399348 0 3919204.1 0 3468503.2 0 1298278.7 2212575.3 0 0 0 0 0 0 0 0 0 1489120.9 0 6595557.9 0 5585097.8 0 0 10414206.3 0 1736923 0 0 0 0 1929695.4 4221145 3256268.1 0 0 0 0 0 0 0 4333460.6 0 0 0 0 0 0 0 0 0 0 0 0 5883171.7 2858618.2 0 5613446.7 1029095 0 0 1738369.8 0 1950834.3 0 3962223.7 0 0 4747328.4 0 3830531.7 0 0 0 3279185.8 0 0 0 0 0 0 3207623.3 3456982.9 0 0 0 0 3818292.8 0 1145504.9 0 0 6333228.6 0 0 0 5584907.9 0 0 0 0 0 0 0 0 0 0 0 0 2439211.2 0 8956933 0 2094141.5 0 0 3494333.7 0 0 0 0 0 0 0 0 0 0 0 980744 0 3922089.2 1155740.9 0 4776242.9 702869.2 0 0 0 0 6069093.5 0 0 0 0 0 0 0 4651699.1 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 163518.8 0 0 0 4086196 0 0 0 0 0 1925834.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4429056.3 0 4089164.5 0 0 3960221.1 7238625.4 0 0 0 0 0 563.4673_26.1 C08488 Giganin M+H-H2O Unique NA 563.4673 26.1 4 563.5023_26.5 6046386.4 0 0 0 5588574.2 8468149.4 6467298 0 8860590.5 10108042.3 3219352.6 4830011.9 1901795.5 2956884.9 6406935.5 3946505.3 3839767.4 5938050.5 7099496.1 6250977.3 10080913.2 6411053.5 5174401 1810334.7 4776590.9 0 0 4489912.9 5025496.4 1730145.7 318563.1 4591450.9 6800432.4 5734802.5 1129471.1 4899509.2 2966846.2 6887464.3 4058582.6 4940880 5732731 5509419.4 12319766.4 5053669.4 8858491.6 7876749.9 5684120.8 6830014.3 0 0 0 0 9901605.4 0 4285228.3 4642352.7 4605073.1 4540007.9 3698957.7 8798464.7 3588867.9 5525082 4168521.9 4215634.2 3910337.3 5918241 4359637.1 4750248.9 5678680.7 4063054.1 4622815.2 7768237.2 4704859 3749169.5 0 0 4344106.9 4519188.7 11984964.6 5514713.5 6004125.1 3534013.1 3304875.3 3453996.1 3309863.2 3965914.8 3833981.3 4068652.7 6770538.9 3670748 3176658.7 6339755.1 4155796.9 2114857.6 5721465.5 12470035.9 13597259.9 0 0 0 0 0 0 4599834.5 13581922.6 7991101.4 4321615.2 3548773.1 6648681.3 8375068.3 3175818.9 7189176.6 4424504.7 4304442.3 6374152.1 3032227.6 5111919.7 3478571.1 4318635.7 6395149.1 3539593.8 0 10704909.9 0 9388554.9 2542821.3 1581829.1 6581078.4 4279668.9 7662420.8 3315927.3 8428439.5 3814915.8 8250273 3726059.9 4965102.8 4630942.6 0 6044941.5 7657832.5 5738309.8 4173167.3 2589249 2046850.4 7279082.6 4107553 0 0 0 0 0 0 5533057.6 0 0 2809609 5444570.9 4333981.5 4439477.9 5388818.5 6161369.9 4360204.9 4881252.2 7517946.3 1400549.6 5863573.5 4194638 5665069.3 13453440.8 4584079.1 4847198.3 3812832.8 6785309.8 0 0 0 7403605.7 4763601 5499411.9 4261540.9 10970001.2 4494387.4 4526658.6 3021017.4 6687169.2 3471802.2 0 3915670.2 1926159.9 4081431 3599677.4 3645503.4 11199931.6 6267248.2 7029826.2 4606665.1 0 0 0 0 0 0 5642084 10711062.2 5524222.3 4415488 6650679.3 3851448.3 2918538.7 6865793.3 5155102.1 5558521.7 8429570.4 3834268.3 7284799.2 3415624.1 8454573.7 4753164 3091494 7717793.1 7748532.4 4430249.4 0 0 14558572.6 4009892.1 2614154.7 7319940.4 5267541.3 6895046.4 7015057.2 7618610.4 700344.3 4491089.9 0 4275737.7 4076969.9 5043074.5 6022183.4 6579659.3 2300642.3 7035637.9 4216293.1 0 0 0 5025702.4 563.5023_26.5 - - - - - 563.5023 26.5 4 564.016_62.6 0 0 0 0 991656.4 0 0 4434747.1 3954499.1 4205298.2 3522483.4 1747497.6 0 0 3557067.7 2523093.9 3265754.2 0 0 4248455.2 0 0 0 0 2828709.3 0 0 0 0 5494419.8 0 0 4284278.8 1687962.7 4995705.6 0 0 0 0 0 2790463 3659324.2 0 0 0 0 0 0 0 0 0 0 0 0 1311154.6 4142566.3 4292427.7 2324119.7 3947736.1 0 4105630.6 4188474.8 2578818.4 0 0 4119181.7 2474248.7 0 5495369.6 3193739.5 0 0 0 5463363.1 0 0 1853588.2 2477415.1 0 4614417.5 3399089.1 5741758 0 0 0 3968093.3 0 2360255.4 4378960.6 0 3596590.5 2836683.8 0 2043361.2 2608496.8 0 0 0 0 0 0 0 0 0 0 0 5028181.7 0 3449248 4958985.1 1912563.6 0 4451914.4 0 3187271.1 0 0 0 0 0 0 0 0 0 0 0 0 4343254.3 0 4119878.2 0 0 0 0 0 0 1005650.3 0 3275906.4 2087822.6 0 0 0 0 0 3266352.9 0 0 0 0 0 0 0 0 0 0 0 0 0 3214044.4 0 0 0 0 3718355.3 0 0 0 0 3549212.9 0 4777884.7 0 0 0 0 0 0 0 0 0 0 4950577.2 0 0 0 0 0 0 0 0 0 0 0 3891057.9 0 1423185.3 0 0 0 0 0 0 2970541 3751227.9 4321905.6 0 6302858.5 0 0 0 3471255.9 0 3774877.6 0 4322631.8 3999128.9 0 0 3540095.4 0 4203523.5 0 0 0 0 0 0 0 3742315 0 0 2235927.5 4327853.9 0 0 0 0 0 0 1772047.5 0 0 0 0 0 0 564.016_62.6 - - - - - 564.016 62.6 4 564.0239_69.3 0 1464919.6 68293.6 765441.1 0 908177.1 0 0 0 0 0 0 0 0 742614.2 3768791.2 524175.3 0 1065580.5 793369.7 911434 0 0 0 0 0 0 459463.8 1030510.8 0 0 0 0 0 0 653505.8 0 782277.7 1156313.9 3076373.3 0 376770.9 1196896.7 503653 0 788546.4 661196.1 979583.4 0 0 0 0 1931750.6 335748.9 0 0 0 608398.4 0 3243889.9 0 0 2218765 0 2989910.1 0 0 492040.4 1925192.5 665156.1 0 0 726254.2 816641.3 181591.7 0 0 843283.7 453039.7 0 0 0 0 0 0 554021.5 671671.6 0 2410577.6 0 0 0 733309.3 486027 0 1921404.5 0 0 0 179265.4 684805.5 85726.4 3115350.1 0 0 0 0 0 0 0 556108.5 0 1072692.3 0 0 1269879.9 0 0 352911.5 1124258.6 442387.5 0 1863562.7 0 0 0 0 0 0 690454.1 0 0 0 645129.3 0 0 0 0 3027881.8 0 0 0 747392 0 0 789501.5 0 453640.7 328266.5 255953.3 746021.5 0 0 0 0 0 0 0 0 0 0 0 0 542400 0 0 529559 745701.4 922307.5 723835.2 475340.3 0 0 0 0 0 0 0 2092272.6 0 653299.8 0 811873.4 2580509.8 0 0 0 0 0 1330526.1 0 3003749.8 0 572837.6 0 0 0 0 0 0 0 0 0 0 0 0 0 919147.3 0 0 0 502618.6 595275.8 814093.8 949380.7 0 864260.5 686284.7 638352.3 653272.1 0 3196368 2188.4 786980.5 2926926.1 0 0 0 971429.7 486914 644809.8 0 598646.4 861295.4 0 552363.4 0 2494123.3 0 2595970.8 0 935049.7 0 0 0 0 0 564.0239_69.3 - - - - - 564.0239 69.3 4 564.305_41.2 2039106.7 0 0 1680332 1270613.1 5406584.8 0 6708715.6 1550683.4 2396361.2 0 3199690.8 5097848.8 3181219.2 3493868.5 2557871.9 0 2650124.8 2346684.8 873763.6 0 1405335.2 0 1757959.1 1891117.1 1453596 2555788.1 1257149.2 2272545.6 0 574359.2 6341499.3 3281706 0 6889948.9 1962600.7 1235368.6 2419272.9 1295505 6916652.9 2000329.9 1710846.2 3413614.5 801560.9 5731498.9 6935781.1 2285806.5 1015628.7 915590.2 4733245.9 0 0 2259882.8 3163253.7 6197685.5 0 3592630.1 1911947.3 1353291.5 4556302.5 3100929.4 0 0 7607590.5 4466271.4 1208838.9 4162550.4 903734.5 0 0 0 3016213.6 0 1657695.4 2396635.1 1261244.5 3457994.3 82523 1953945.9 1410803 0 635473.6 4882191.5 1548511 2288619.2 2532951.5 5292570.8 3753817.3 4263195.9 0 1811039.6 0 1675145 0 0 1114785.3 2157457.2 3001446.8 0 0 0 0 0 3591849 2531776.3 4342167.4 0 1668034.9 0 1239538.9 2501242.5 8886769.9 1151690.4 0 0 2555289.7 2538444.2 1582127.6 1661811.8 0 0 2562588.4 0 0 1468754.7 3119286.9 0 2990818.4 0 0 0 1852080.9 2752678.1 9290159.4 0 0 0 0 0 0 3989109.5 965757.4 0 2870391 3429477.9 3581802.1 1279747.1 0 1873278.9 0 0 587562.1 688003.4 2706169.3 0 2892866.2 1884969.2 4562373.1 2503555.9 3689174.9 2944811.1 0 209478.3 0 5991726.8 0 0 1648912 0 0 0 771657.4 4689160.4 1114913.3 0 0 679256.7 6595388.5 1503694.7 5095174.7 1597060.3 0 535205.7 0 5602685.7 1235191.3 6305658.2 3184986.4 3589308.8 3209941.9 0 1868806.1 0 2602623.3 4796310.7 3841157.3 0 0 0 0 1129480 0 2592492.7 1293868.2 2815020.6 2112877.3 0 3190341.3 4403210.6 0 0 0 5931655.8 2390380.5 0 2085823.2 4242399.4 0 5907210.5 3563044.4 0 0 0 0 2510947 2550914.2 7438683.5 1688784.9 1164357.3 0 0 0 3842956 0 3078505.3 2135032.8 9485676.9 2075843.6 0 0 4421176.9 0 0 0 0 0 2052028.7 564.305_41.2 C07016 Fosinopril M+H Unique InChIKey=BIDNLKIUORFRQP-FKDWWROVSA-N 564.305 41.2 3 564.3242_41.8 4759718.2 11851969.3 9836449.4 9132899.6 1489324.5 0 0 0 1471064.1 0 2387230.3 0 0 0 0 0 1494169.6 0 0 2326188.3 0 0 2359594 2034600.9 2363206.1 7526129.1 9873283.8 1316802 0 1460736.4 1580656.2 0 0 0 2501542.3 5798587.4 0 2994547.8 2505209.6 0 2862451.6 0 0 0 0 0 3276479.8 1944970.1 8680055.7 8634506.7 10389714 8859037.7 7380403.1 8640638.7 0 272127.7 0 5600734.9 0 0 7573712.4 0 0 6200819.3 0 1938406.7 0 1278924 0 343769.3 0 2727852.1 662579 0 7863617.3 8344227.4 1948063.8 1542677.9 5970298.6 4398626.8 4854544.2 6568184.8 0 0 0 3006261.9 0 0 0 324040.7 3416999.5 3683140.2 1448385 620168.9 0 5154190.2 6472241.7 10200005.5 11051470 8244516.9 9408776.5 10955804.9 7945919.7 0 3042865.8 4114739.4 1649621.9 3083089.5 452483 2235496.6 334206 0 0 0 0 0 7541039.2 0 4911231.1 4600040.5 0 0 4231197.2 13089651.6 2569577.2 3965748.2 5809013.2 1629183.5 0 2091650.7 3158001.2 0 3444200.6 0 1839706.8 0 1265772.8 0 5478893.9 375793.3 0 1582573.7 0 0 0 0 8670943.4 10620857.4 6374843.6 5620788.5 6244747.9 6270942 0 0 3865710.5 0 0 0 0 0 0 2296041.1 0 875045.1 0 3325351.2 1620379.4 0 0 0 0 0 0 4467639.3 8080807.9 1982010.8 2581174.7 0 5724512.7 0 0 3530315.7 0 1228625.6 7174845.5 4368567.1 0 0 0 3018025.1 1946469.7 3397382.5 0 0 0 0 12691330.6 15481547.5 9254179.5 0 9017797.5 9451677.7 0 0 0 0 1667103.3 0 0 2938514.3 2438137.5 1889240.9 0 0 2320937.6 0 0 0 0 0 0 0 9143254 9385109.2 0 0 0 1836271.6 0 2408979.7 1267848.6 3248907.1 0 0 0 0 0 0 0 4028757.5 0 407306.1 0 10359435.7 8710126.4 9597724.5 4754828.8 564.3242_41.8 - - - - - 564.3242 41.8 4 564.3588_33.6 0 9424207.3 2348189.2 2438431.3 1007258.8 0 1488807.9 0 0 1462276.5 0 0 0 0 0 0 0 892828.5 0 326973 10436334.4 0 1410877.2 0 0 2720859.6 2805417 0 0 0 0 0 0 6145766.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1857660.1 2417903.9 11140957 10911599.7 3187110.2 2424794.1 0 0 0 1084348.9 0 0 0 2027705.5 0 0 0 0 0 0 898136.2 0 2791218.2 0 0 0 4084495.7 3089153.2 0 0 0 1064091.4 1061514 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1109083.6 1509511.9 1892682.8 2682678.5 11872759.7 7992718.2 0 2294704.9 0 0 0 0 0 0 0 0 0 0 1458132.5 12176150 0 0 0 1072317.5 0 2014764.2 0 835348.5 2091586.2 2357583.2 0 0 797595.1 7373441.3 0 0 0 0 0 0 2828536.3 0 0 0 0 0 0 3712086 0 0 0 2570281.9 2287021 12196453.9 11276797.6 5090028.2 1054838.4 0 0 0 0 0 0 0 0 0 0 0 619363.6 0 0 0 0 2280078.4 0 1083804.6 0 0 2933473.5 0 1151365.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9779438.5 12349386.6 2690238.7 0 0 0 0 0 1632710.2 0 0 1460407.4 0 0 0 0 0 0 0 0 0 0 1524342.3 2290886.9 2579074.8 2498432.3 0 0 3119107.7 0 0 1178987.7 0 0 0 0 0 0 0 0 2129774.6 0 0 0 1166334 2319695.5 2449273.3 10337779.5 0 564.3588_33.6 C20760 20-Oxo-5-O-beta-mycaminosyltylactone;23-Deoxy-5-O-beta-mycaminosyltylonolide M+H-H2O Unique NA 564.3588 33.6 4 564.4369_37.1 3461887.1 10370221.3 0 4292833 2768769.2 0 0 0 3061217.9 0 3126192.2 10376781.3 1238646.6 2442493 0 2439204.5 1819089.9 1891750.1 3232367.6 1059658.8 505589.2 4955702.1 0 3275206.2 1674764.6 14677279.9 4903178.4 0 4786543.3 5248587.2 1109982.1 0 3850665.3 2101025.7 827579 2690344.9 1535141.8 2175075.8 3033916.6 2761470.2 2769522.5 15543154.7 0 4192736 2800117.9 0 3526010.3 1371508.6 4773525.6 6317025.3 8991174.4 6011683.9 3725818.8 4424950.9 0 0 2070345.9 10583347 349490.8 796143.5 2065565.5 0 2043791.1 8856778.4 1687356.7 6054773.7 6257561.2 1384789.6 1676202.8 1945617.7 0 557133.7 5394714.7 2782686.8 4589842.2 2824966.2 4065697.6 0 0 567373.9 3615199.5 0 2931435.7 0 1484629.8 3226773.5 0 3260932.1 1065491.7 2981080.5 1061756.2 3448968.8 3426942.9 2958505.6 0 0 4144227.4 11383610 18074655.9 6053385.5 5323689 0 12366080.7 8442454.9 1783526.5 1976420.8 10479455.5 1877193.8 2567328.1 1874890.9 7089650.5 1075127.1 0 0 1732981.7 1769559 8360346.2 2742730.5 1879405.1 2427850.5 4033354.2 0 0 20403932 7651588.3 2420314.7 0 1524905.1 2484933 2015643.6 2394539.6 2518255.8 5362548.8 2743826.9 3938142.4 7887805 2024559.9 1972985.8 0 2022335.7 0 5443608 5522575 2592316.2 0 3882426.3 4322547.3 4853717.7 5116990 8114764.2 5188118 6240879.1 0 8984274.4 0 1021517.2 3720329.8 2823134.8 15783236.6 2413599.2 9090919.4 0 393963.2 1100470.9 5978502.7 1419125.2 1637203.4 883530.5 6489572.9 2716692.3 724667.2 0 3035536.9 6866787.5 0 2140957.9 1277262.9 755769.1 3284412.5 596942.2 0 4030319.8 5859951.1 2003084.4 4907368 6071623.9 2761501.3 2220264.9 2893064.4 6737477.5 4421670.4 980516.8 0 1627071.4 1311005.9 1869170 5133593.9 6580640.4 6648908.8 0 1724364.4 12193738.8 0 8553701.6 0 2777804.1 4751759.3 7762145.5 0 9503929.1 2065108.1 5855628.4 0 1578835.6 0 1628673.2 0 1843671.8 968304.8 0 2360113.9 0 4106656.4 2766971 0 0 2998089.5 0 4875939.3 2338283.6 1984637.2 1906673.8 1676644.6 1285697.7 0 2140136.8 1400163 2426669.6 2806947.5 2699406.5 2902931.7 2388338.5 1474784.8 14121042.4 14342904 8167253.8 1397532.1 564.4369_37.1 C05803;C13425 2-Hexaprenyl-6-methoxy-14-benzoquinone;3-Hexaprenyl-4-hydroxybenzoate;3-Hexaprenyl-4-hydroxybenzoic acid M+NH4;M+NH4 Multiple InChIKey=SCPRZSDIZDIQOW-FRICUITQSA-N;InChIKey=LKMQQQABIGIHGL-LAAQXVIISA-N 564.4369 37.1 4;4 564.4616_26.4 1829630.7 0 0 0 0 7435522.1 6920839.3 9573204.7 10145698.3 9151784.7 9065511.4 3305422.4 0 936021.6 4932121.1 7085366.7 3028732.4 0 3877604.7 4497397.9 2362519.5 4323168.6 6585875.1 799716.1 4920305.8 0 0 8853939.2 4100611 17901197.8 954124.9 3688131 2578400.7 3349388.7 0 1981422 0 3270040.7 3399128.4 0 8769354.1 4600048.5 5498716.1 0 4862990.6 7309614.7 9952556.3 1106331 0 0 0 0 0 0 1713947.6 2394558.3 0 0 1869053.8 10886239.7 0 2106334.8 1926520.7 1460322.2 0 6499447.9 12896052.7 6059526.8 3895030.3 10020209.2 0 0 4696671.8 12959016 0 0 0 9783541.2 4531890.4 2056249.2 7606167 3048953.4 0 2686761.7 7779013.2 7769266.6 7709484.1 6327215.5 0 0 9307712.8 0 362141.4 0 3282348.9 5684569.1 3827700.2 0 0 0 0 0 0 14112190 10697690.5 0 4284067.4 1677766.6 8451436.5 4003619 2332699.3 9439769.8 3203657.8 3469493.3 13923771.2 9704381.3 5520569.4 803619.4 5034652 8818506.6 8891505.9 1401866.2 5033526.1 0 8951046.3 0 1384199.4 1590029.1 920785.6 2357950.1 3892274.3 5842826.7 0 3470339.7 0 3302816.1 0 0 6497523.8 1976820.4 5633106.2 6121878.2 6735593.6 0 6286478.3 0 0 0 0 0 0 0 4420537 0 5165979.4 0 0 2183975.5 2050104.1 0 2897939.4 7428881.3 0 3084515.1 0 0 6352070.9 1913160.4 5986214.3 12853182.6 0 8819903.7 3184578.9 0 0 4678923.3 1377552.3 0 0 5170828.3 14053226 1559654.7 1850755.2 2295018.4 2627445.7 0 0 1628015.6 0 0 7363624.6 0 7197282.8 5899256.3 4866825.4 4734911.6 0 0 0 0 0 0 4965716.1 9213621.4 5579946.4 4473092.9 0 2564581.2 5653144.3 0 5239891.6 13989524.2 6073432.6 2064862.3 4825436.3 11212296.2 8339980 1174580.6 1204774.6 6914092.2 6373548.4 0 0 0 11998216.4 4697209.6 6822831.8 1921452.8 1258824.1 0 0 0 733333.2 1797403.3 0 0 3607953.3 1291889.1 0 6660611.2 0 4474516.6 4402175.9 0 0 0 1245525.1 564.4616_26.4 - - - - - 564.4616 26.4 4 564.481_51.2 0 5629393.3 0 3269058.7 0 0 222216.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3273759.6 4732995.3 0 0 0 0 0 0 0 0 0 0 1415533.8 0 0 0 0 0 852870.3 0 0 0 0 2009889.5 4806223.9 13463469.3 7728859.3 6685931 6007461.2 0 0 0 0 0 0 1507965 4072437.7 7418924.7 0 1453436.2 578671.1 3935294.5 0 0 0 1697349.6 959438.1 0 0 6436930.4 6977431.7 0 0 12084327.1 857483 0 0 0 0 583858.4 842860 0 0 0 572971.1 0 0 1045549.5 0 704800.4 0 1065035 4164279.9 17265177.9 7774663.6 8925156.3 5529926.8 6050620.2 0 0 0 0 2357351.8 444323 854792.9 0 2292714.4 0 0 0 0 0 0 0 0 0 0 1123292.2 5595652.3 0 0 1369392.9 0 0 790743.9 0 1113348.4 2321150 1643596.8 0 0 0 0 0 949404.4 0 0 0 7858464.7 669425.7 600940 10522727.8 10097649.8 14457853.7 7542143.8 8756903.8 0 0 0 0 0 0 1083276.5 1403301.2 333102.3 0 0 0 0 0 0 564787 0 1541785.1 0 0 0 2063373.4 8264726.4 0 0 0 9047177.2 0 0 0 456237.5 0 0 0 0 0 0 0 810731.4 1943875.7 0 1500694.6 1323477 0 0 12002051.9 11840925.3 7873745.3 10415460.8 6715737.9 6234995.3 0 0 5717772.8 0 1275770.7 0 1615044.9 0 0 0 2001831.9 0 2320137.6 6446529.1 0 347023.5 41949.3 2311019.4 0 965187 7193122.9 7453628.7 982264.9 1451919.1 0 1108547 0 0 0 2805006.6 0 0 0 0 0 200495.7 0 0 0 0 16773359.3 4657467.5 4442633.9 8388505.9 0 564.481_51.2 C08597;C08609 Helenien;Xantofyl palmitate;Physalien;Zeaxanthin dipalmitate M+2ACN+2H;M+2ACN+2H Multiple InChIKey=YHGJHDJZIOYZIR-HZXCUAKRNA-N;InChIKey=XACHQDDXHDTRLX-HZXCUAKRNA-N 564.481 51.2 4;4 564.5042_26.9 0 0 0 0 3997568.2 0 987274 0 0 0 0 0 0 0 0 0 0 0 0 0 3893173.5 0 0 0 0 0 0 0 0 0 0 0 0 0 2493931.8 0 0 0 1248800.1 2942850.4 0 1682619.1 0 0 1317498 0 0 3750030.1 0 0 0 0 0 0 0 0 0 0 0 2134293.7 6057704 1422926.8 1482194.7 0 0 1823985.3 1593711.5 0 0 0 0 1027921.8 1040436.5 0 0 0 0 0 0 0 0 0 0 2276235.2 0 4017420.6 0 0 0 0 0 0 0 0 0 2945927.2 4306817.5 0 0 0 0 0 0 0 4948847.9 0 1886094.6 522701.7 0 2516034.5 0 3378840.9 0 0 0 0 0 0 0 2843065.8 0 0 4233806 0 0 2963534.4 0 0 0 2510990.2 0 3989838.3 0 0 0 0 0 0 0 1205390 0 0 0 1072273.9 1467029.1 473498.7 0 0 0 0 0 0 0 0 0 0 1350134.2 0 0 0 0 0 0 0 0 5096689 0 0 1887701.5 0 764474.3 0 0 0 0 0 3014929.9 0 0 0 5047359.2 1125866.7 0 0 0 0 0 0 0 0 0 0 0 2434994.8 0 0 0 0 0 0 0 0 1398201.6 0 0 0 3995356.5 0 0 0 0 0 2405018.8 0 2931106.5 0 3292568.9 925760.1 331763.6 0 0 4254074.3 0 0 0 0 0 0 0 0 2207912.7 3617738.7 0 0 0 0 0 398286.1 0 0 0 2963187.8 0 0 0 0 0 564.5042_26.9 - - - - - 564.5042 26.9 4 564.5839_56.8 5866130.6 33048779.2 27162417.9 27991657.1 12997002 14774927.1 13452701.1 12230354.8 16408348.6 15411177.7 13316032.6 11351676.4 10538209.9 15138074.4 12142208 13685588.9 14664226.1 16413454.7 13854420.8 14390157.4 12939176.7 15195922.8 14910693 12825237 16245722.3 28514110.8 30402632.3 23905249.6 15063888.8 16197515.3 13538037 17253790.9 16974709.2 13977371.7 17097246.8 12758786.5 13965263 13983283.8 14589498.9 12487339.9 10160487.1 15905843.9 14384886.9 13596126 9677330.4 12253484.3 11479029.2 13168327.3 28089725.6 26326034.4 30205296.2 36247242.8 29045081.9 30174008.4 12196999 14262768.5 11942302.6 13664482.4 13113650.1 12079710.7 16158974.6 14806376 16167704.3 11311968.7 14240627.3 13253040.9 17373370.1 12785208.4 13155023.9 13269575 13929453.9 18598280.3 12756517.8 12025551.7 27892003.9 29517456.2 11868174.3 12721730.6 13602852.8 13255711.9 13617557 13518574.5 17270766.3 12675330.7 12220495.3 12752653.6 12388553.5 11182027.3 13677580.6 18846127.9 14531327.7 13517453.3 19938784 13752351 13283424.5 10481496.5 16373673.3 24829973.6 24982710.3 29471291.5 28803867.6 26070633.6 27113944.7 15448468.1 15251765 12399482.1 12012374.5 13742418 15533588.4 14116865.3 13825549.9 13592767.2 12843126.6 13672085.6 15638721.2 12280852.8 12540847.1 13181178.5 14483136.4 13762218.1 13774977 13842328.6 15755819.8 26420894 12464827 13348619.3 30926102.6 11654884.1 13394322 12230155.5 12939281.7 14633462.9 14754698.2 14900724.9 13519886.1 14275200.4 12793453.1 0 13523447.9 12469022.2 12335633.5 11600559.4 12938232.3 12953400.7 15126151.7 13685681.8 29116139 32358696.4 35632019.6 33019461.3 38614902 19778519.7 17444532.7 13296109.2 13550721.1 15171558 15978189.1 12843612.3 16835445.1 14615935.4 15266983 14361958 15215328.2 13675362.2 16121894.5 18318618.5 15069790.3 12840578.4 13838354.2 12126002.1 11807506 11972843.5 13815385.5 28421772.2 21367098 11299072.3 13331262.3 11201898.4 12145228.7 13898207.8 14658756.7 12591350.4 13319079.2 13794448.2 13400775.9 13947877.8 12592551.2 13899230.7 12575216.6 14564571.3 13544429.7 11666209.1 11373749.2 13406448 14204239.5 13583484.4 30967270.5 31442263.1 25694714.3 32377453.6 26919359.7 29521482.1 13617053 17101883.2 12545945.1 11390781.6 14925062.2 12533036 13363315.6 11583883.4 12055358.1 13843119.7 24022212.5 12219750.3 12187847.5 11619347.8 11363430.8 10432815.3 14543447.4 13643625.5 13567943.4 16291590.7 28451073.1 26500889.4 11692284.7 12685105.3 15034250.5 12143520.4 11755122.3 13497055.5 12083980.4 21606363.3 12743337.9 12961822 0 12338634 12829854.9 11845548.2 14054409.9 15394545.6 12752699.3 17124717.4 11845461.6 26140864 25651100.2 27230678.5 11984996.4 564.5839_56.8 - - - - - 564.5839 56.8 4 564.6736_55.7 8249110.8 6006922 6955660.4 7965716 10663201.2 10792107.6 12423680 9468701.2 10118319 11729381.6 9511590.5 11619815.8 9280819.8 9287746.6 11735654.9 10918465.2 10652589.9 9910575.5 10536819 10307892.9 10226047.4 10980204.7 11036623 11653478.2 11255455.5 8161707.8 6862384.7 8695976.6 10457112.9 11721818.1 11507166.9 12172145.3 9652735.3 9820618.1 9274649.6 10203500.8 9611731.4 10367886.8 8956769.7 10691037.9 10790104.7 11844265.1 11252196.8 9705398.6 8990536.2 10558490.9 10409169.8 11051087.6 7413981 6872399 6063368.7 6223885.8 8385088.5 7698793.2 11755528.4 11034767 11871686.4 10985026.9 12095700.8 10091803.9 10240440.7 8005544 11262381.2 10705051 8998378.4 11482407.7 10239054.5 9806019 11193155.6 11750574.4 9525207.4 8404734.9 9583536 11621962 8053245.8 7915673.3 10703905.6 11505673.2 8922921.3 10349679.8 10540790.1 8988195.9 10662215 10221647.9 11848781.6 9757370.9 9998112.6 11093629 10533939.8 9595051.7 10641875.3 9095743.2 8420975.3 12168530.3 10838885.6 12200092.5 8911215.4 6926883.4 6776884.6 6979754.6 7035775.3 6991926.2 7586345.8 10438324.5 9862752 10597683.2 10980116.7 9324947.3 11389669.5 9504556.6 9702863.1 9262205.3 10772109.5 10773427.8 10996524.2 10834007.8 12068381.9 9899935.7 9197550.2 11637610.4 10013338.9 11333298.8 9449893.7 7557949.3 10442587.5 10712593.7 15173626 10526698.8 9221782.4 10535860.6 10683638.4 10897357.2 10445530.7 8645428.9 11003456.1 9255808.1 10082451.5 0 10459059.7 10813553 10892414.3 11636870.2 11917849.9 10607412.5 10352101.5 10922388.9 6927551.9 6700448.4 7193886.5 6983870.5 7531679.6 5765175.7 10464220.4 10886348.6 6524141 11042037 9555566.1 9217037.2 8636432.5 11865419.1 11746258.5 10756519.8 10841412.2 9806335.7 11526975.7 10546107.9 10725853.6 11961403.5 10889505.1 11388828.4 11996982.1 10085436.2 9525071.3 7912064.4 6521286.7 11257190.9 8957705.7 11546618 11407481.5 9775333.6 9512511 9239416.3 9875180.8 10532274.3 11339040.1 9646575.1 9114842.1 9462439.5 8993244.8 10760292.9 10439467 9713354.5 10522332.6 10617222.1 11068700.8 12519629.8 7252135.2 7856851.7 8117023.1 7255700.8 6674463.3 6937540.4 10318944.8 10380337.9 8892407.8 10157771.3 11572440.1 11582854.3 10618818.3 9826164.8 11213228.5 10892394.9 9707461.7 11682190.1 11571495.5 11294911.6 11926381.7 9062827.2 10524240.5 10138317.4 9290279 9523044.6 7532263.1 8116995.1 12250530.8 11962140.6 11231317.7 12210551.7 10967235 10533308.9 10890436.8 9362537.9 11944749.4 10507840.2 7630933.8 10821326.6 9973336.9 10838010.7 9745026.8 9743725.7 9735564.9 9872628.7 9799242.1 7296818.7 7260727 6315151.4 11113450.9 564.6736_55.7 - - - - - 564.6736 55.7 4 564.7606_60.6 0 4665551.7 3405022.1 1661231.3 0 0 0 0 0 0 0 0 5969025.4 0 0 0 0 0 0 0 0 0 0 0 0 1273559.2 2857581.3 0 0 0 0 0 0 1734702.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2329905.5 2809348.8 3957194.4 3343088.2 2108547.8 2329389.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4957981.7 0 0 2456100.6 2555830.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7898140.2 0 940692.3 0 0 0 0 2556303.5 2459483.3 3221877.4 2748284.4 1975413.4 2121828.4 0 1499747 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1466952.8 0 7367428.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2608158.7 3520121.1 3203091.6 2278886.3 2739969.8 2350468.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1971459.8 2723801.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3934658.7 3182024.1 4103844.1 3506324.1 2941735.1 2776002.6 9817159.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2996843.1 2214246.9 0 0 0 0 0 0 0 1812898.9 0 0 0 0 0 0 0 0 0 0 0 2511402.5 2943678.6 2767603.9 0 564.7606_60.6 - - - - - 564.7606 60.6 4 565.0079_61.5 9980087.6 0 5779662 2853135 17842623.9 25849825.9 19829669.7 13541781.6 19556068.6 13833543.4 21126382.9 17645172.6 18406686.5 21360336.3 17520574.7 22868961.4 23014548 20269680.9 21742982.6 15154948 13659351.8 23070982.2 22814705.8 23691343.3 23143029.1 5297145.4 3260100.3 16462913 24340619.5 31457249.6 18369850.9 25068221.2 17913172.1 18290120.5 24244289.1 18398450.2 18169242.6 17169837.1 16245178.2 14261318.2 20628169.6 22943862.7 19907836.7 17662481.2 11940572.5 20598843.8 12608758.7 13693443.5 5733268.9 2441054.6 0 0 5319933.8 5791612.6 17985876.3 23820803.6 18197304.3 16218451.7 33727997.4 19530677.5 24237345.8 25502296.6 24420331.3 19343104.1 26812929.3 22563757.1 24579819.4 18924291.3 24761199.2 19523294.3 22100749.2 14376310.8 15856573 18108786.6 6059882.5 5274417.5 20469855.4 19931030 17280080.7 17251747.3 18159608.9 18537234.1 20683649.8 15683629.7 19205029.9 14894339.1 13411178.7 18073042.9 14374977.2 15244311.9 25293585.7 16518008.2 8346659.3 28244875.7 19088573.8 15994680.7 12133666.2 5758453.5 4769313.1 0 0 4280212.8 4887684.7 21757589.4 22702414.1 17652362.5 19398284.8 10750658.1 32474302 23769918.5 25407977.8 24104406.9 18026317.1 16317707.6 27130191.1 13324271.2 17920364.8 14623600.2 14786151.5 16219620.9 21190701.5 19893990.2 21462316.3 3188049.6 17059337.6 13712687.1 30724314.3 16348879 17768503.6 15815229.7 14818384.3 15167242.2 17263578.8 21549462.5 13401078.6 19630645.4 16417076.1 0 16934958.6 19112733.1 17841392.6 12269005.9 13880058.1 14718144.1 19021723.4 27856990.1 8311501.1 5002301.5 0 0 11146435.3 4099568.9 26009069 16486265.6 37629114.9 22181020.1 22152474.7 17534284.9 14960319.4 25387863.1 22193082.9 17745069.7 24160016.4 16790865.9 30207191.7 21358128.2 16865676.2 13288390.4 18471219.3 23724667.6 16798218.4 17567820.2 14788679.5 5278860.2 1462778.5 18622828.2 20067839.2 16731438.4 13613512.2 22195773 18157487.6 13366809.6 16844845.2 14463342.6 14409125.3 12492466.3 16231139 12213128.6 15455979.8 15511059 12229910.5 14616913 16966566.4 11440476.1 18088049.6 19051895.2 9960000.1 7954849.5 0 0 6260372.9 6674973.4 16001328 34155535.2 18803517.6 17434357.7 24296869.8 19903979.2 16871264.8 23782247.3 19042438.5 28436036 18622874.5 20453753.3 15283815.2 24762351.2 17035603.6 22057479.4 12814803 18253886.1 19064723.7 19507233.3 4808385.2 7723400.3 19338982 18454688.7 29131691.9 15528072.9 15805139.4 15154542.3 18022489.3 7041538.7 13871504.4 13940765.7 0 14426936.7 11888742.8 15734451.1 20721884 17152767.2 15966036.8 24162731.3 14528136.4 2740188.6 8063739.4 0 15193286.1 565.0079_61.5 C13742;C19005 Adenosine 5-O-(3-thiotriphophate);ATP-gamma-S;Adenosine 5-(gamma-thio)triphosphate;Mecarphon M+ACN+H;2M+Na Multiple NA;NA 565.0079 61.5 4;4 565.4071_26.1 16366980.5 20603630.4 15483715.8 18718460.6 21720300.3 21487597.4 16402264.5 26976890.4 24990579.4 21974540.1 12192259.2 18432307.2 25341797.8 15974616.2 19581116.9 23331418.6 24817769.3 23109678.6 15742152 28157662.3 32672027.2 27052494.2 18722333.8 17081547.6 26907504 17182757.2 14414266.1 23172905.7 19404923.5 12361880.3 23391451.5 23315927.2 12228836.4 29577833.6 18691963.9 13909142.8 23293617.6 27730334.2 25718972.2 27622479.8 17991575 23197276.2 25343484.6 25688763.7 22451189 32062671.4 27128745.2 24688855 21835377 19751948.9 17235941.6 17399959.3 14496499.2 14314279.2 25745690.6 19288879.8 22533049.8 23778759.1 14017553.9 17798307.6 21615906.7 22836062 19684242.4 23279726.2 25808865.7 29038635.6 24487065.5 22817179.7 19674615.9 26613167.1 19546218.7 28352795.1 21761291.8 29403157.7 15592631.1 12204906.6 19992990.6 18475334.7 24882117.3 30598656.7 13546844.6 23464617.7 18126006.5 24877880.3 19923660.2 31742023.8 26299483.9 22849952 23628335.1 23172043.7 19592721.8 18913830.1 25719399.8 23647897.7 25025512 29349414.7 27451595.2 12311275.2 13577466 21054803.1 15055464.7 15371800.1 15842725.7 20470745.6 33849908.8 31124384.3 25220872.7 26837071.7 22624748.7 27078212.1 19871106 24058510.4 23993417.7 23091476 24090978.7 20814710.5 14357292.8 17551877.9 27461770.8 23090933.6 24297132.7 18660724.3 22918243.1 9118053.6 24630095.7 24693549.6 19253922.4 20887008.1 23417099.3 24781435 22076976 19736419.1 22570641 26092733.6 26308692.3 25464845.6 22838783.5 0 23261232.7 27645352.6 18861161.1 22806358.9 22829244.7 20538903 19897929.4 23211077.5 6135004.8 13341912.4 17480185.3 17419095.2 10438382.5 12584981.3 19743222.3 19175319 15933331.6 22918149.5 25498132.1 20552374.7 18569827.2 25974019.9 19064243.9 18377859.2 19487847.9 37188538.6 20562017.4 31570362.2 24869812 25611300.3 16198389.1 22999692.7 24999376.1 23030195.8 19449811.8 10696941.5 23737094.9 18453451.3 23629472.5 20328165.4 30948862.2 19736193.4 15770775.5 23986938.7 23115194.7 25758450.6 26109424.4 23655818.1 21938141.8 22794033.4 27710458.5 22997251.7 19385894.4 24032087.4 30673350.2 23716414.1 28789973.3 18754977.6 16616266 21974151.7 17778091.7 18116965.7 0 15198945.2 24809823.4 13740407.6 20053985.9 22723865 23963656.7 23013297.1 20479671.1 17947511.1 25416751 20888914.9 17742197.4 24659804.4 24954448.7 27800556.9 24717877.9 23562606.6 24494857.4 22578105.9 26403443.9 22192165.4 16478705.2 0 15923336.7 21151122.8 41559902.9 21121641.5 24636387.4 20625845.2 29794642.5 20744647.3 17912738.5 21310513.9 0 28663912.5 14758926 22340840.5 17343408.3 23617710 21433933.7 19802099.9 23617314.7 21840407 9280795.5 20256065.4 21674798.1 565.4071_26.1 C08583 Canthaxanthin M+H Unique InChIKey=FDSDTBUPSURDBL-DKLMTRRASA-N 565.4071 26.1 2 565.9311_24.7 10048778.9 0 0 0 646008.2 2038911.9 583407 1281397.3 1747231 6410837.9 3303454.9 1067591 1854256.3 1426911.5 972068.7 1798314.8 0 0 973192.3 1041009.5 0 815784.6 585493.5 2425755.8 2432056.6 0 0 282348.1 2414081.4 2903263.9 1154531.3 3676423.1 0 0 1773029.3 1256891.2 1749763.1 2428025.1 2553305.3 1517704.5 962001.8 1690349.7 0 601431.1 0 1667677.4 1381102.4 1751574.4 0 0 0 0 1097325.9 7298232 3185665.5 1894997.8 1517351.7 5544382 485780.3 1317067.8 1774487.5 220213.4 139789.5 2292921.5 1062064.2 300555.2 176952.5 2004072.9 5483165.9 3672653.5 153546.3 5347213.3 838599.1 1616747.6 0 0 1782660.7 3958532.7 1675324.5 3130015.6 78134.5 0 0 0 1874131.9 1639062.3 1416615.8 595563.7 1625661.7 2414439.9 1089405.2 3266896.1 1852340.2 757235.1 223290.5 548160.1 0 0 0 0 0 0 0 1209916.5 4059280.6 905771.3 0 855632.3 2156439.3 0 1143962.5 472244 2680034.5 1129155.7 0 1360233.6 0 0 0 8886318.3 1215975 0 1126342.9 0 0 1722853.8 0 0 971958.5 2655802.2 954000.1 0 0 5443641.5 1058120.4 1326831.6 712444.2 0 5096451 0 1080213.6 3535198 922641.1 1253272.4 2822307 936662.6 0 573650.9 0 0 0 0 644729.3 952645.7 0 0 1292166 767214.6 1176845.8 4685560 0 191192.2 2985620.5 0 3799754.6 945744.8 1607570.1 1170621 7426308.5 754541.5 745275.7 2462647 0 0 0 1287053.7 3865485.2 656840 2475411.7 1697384 0 1749473.7 354498.5 0 3128990.5 6367286.7 0 1330007.9 2533626.7 1712409.2 0 1632675.4 0 0 399438.3 1617188.3 0 0 0 0 0 0 2398239.2 0 3326974.1 2223275.6 0 0 54464.5 3347473.7 1497517.4 0 4163119.4 2007618.9 5015333.5 342235.3 0 0 1105035.3 0 0 4362310.8 0 0 2478237.1 0 0 117340.8 843323.2 3906537.2 0 0 1286239.8 3900063.6 0 1136465.8 1044803.6 0 0 2977466 532535 3666329.4 495032.4 0 0 0 1796923.9 565.9311_24.7 - - - - - 565.9311 24.7 4 566.0131_60.3 0 0 0 0 1601309.2 1449660.9 0 0 0 0 1575842.9 0 0 0 0 2241186 0 0 0 0 4003593.8 0 2119762 0 1460861.2 0 0 0 345074.2 1523535.5 0 1868628.9 0 0 1556677 0 2600316 0 3227327.8 0 747406.2 829555.4 0 4220723.2 0 0 1792038.7 0 0 0 0 0 0 0 933596.6 1052836.8 726557.9 1605977 1813339.5 1261674.2 0 1157712.3 1135249.6 2672510.5 3437295 727905.8 3045842.4 1341889.2 1495005.7 811282.8 0 0 0 0 0 0 0 1212495.8 1648352.4 870601.1 0 1527728.5 0 0 1865710.5 2624223.3 0 0 0 0 0 0 0 4766765.1 3521516 0 0 0 0 0 0 0 0 0 0 1093256.3 1545976.3 0 1860839.3 0 2224218 789150.8 581432.9 0 1909753.1 0 0 0 4980816.3 2415026.8 0 0 1798547.7 0 725765.8 0 1888760.1 0 0 0 2338682.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1301617.2 0 0 0 0 0 0 2181337.4 0 1827345.9 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 2456277.9 0 2565280.3 903600.1 0 2899532.7 1491595 0 0 0 0 0 1345944.4 0 0 0 0 0 0 0 0 0 4253784.3 0 0 0 0 0 0 0 884079.4 0 1273326.3 0 0 582422.7 0 0 0 0 0 0 0 0 566.0131_60.3 C00700 XTP;Xanthosine 5-triphosphate M+ACN+H Unique InChIKey=CAEFEWVYEZABLA-UUOKFMHZSA-N 566.0131 60.3 4 566.3206_40.7 42988131.1 14290507 51167776.9 48649901.6 27570738.1 49406918.2 29194911.5 54390849.5 42855436.1 58069534.2 39492725.1 64587788.9 56834053.3 69023011.6 34959495.9 53944785 23710332.6 40059904 66095677 51084106 31026735.4 24122871.7 20833765.5 55848505 42314943.9 50627755.7 47984499.4 50751580.6 26869422.2 19523635.6 34262274.5 40472536.5 38153035.9 24572324.1 77109855.4 33831295.6 56518408.6 45756043.6 38420268.9 70030874.9 36594406.2 44201455.9 29439429 40466885.9 61789400 62508185.6 60888169.5 23745237.4 42921862.8 53370678.2 21076063.1 23922765.5 49339629.7 49065428.1 89009557.5 28165445.8 52945068.8 59071838.7 24308850.6 55651146.2 60665300.8 38657715.7 28824132.1 85320523.9 60824245.5 44956384.8 35875619.7 34711555.2 29604080.2 35506411.5 34785160.8 40110273.9 32985805.3 33185556.6 50485059.2 51609918.2 36150344.2 40089921.7 37675707.8 48891022.7 45420322.3 47674442.1 75394310.4 22777019.8 59225764 35195560.7 57511980.1 56878387.4 53585750.1 20637413.7 40435194 40691656.8 38110404.8 24333000.6 23729271.7 37692125.5 39110653.6 44993832.5 43499838.8 25502681.9 27921925 43328568.1 40752803 48644037.4 41481450.5 46360879.2 30201519 52042879.7 25056085.7 58165452.6 37751997 82361942.7 42029641.2 44107802.3 31306472.1 48223586.5 61895177 36849017.8 50667829 36896927.9 37658611.2 45467783.1 32362524.7 41301947.8 44643967.2 31258286.3 74714015.9 31848431.8 28725676.9 51025442.9 27485949.1 44978386.3 49125480.2 99499230.8 28047503.6 35379135.8 26299849.7 87575191.8 36309985.9 27207792.3 56666583.1 53300824.7 42046881.1 41093347.7 52055102.3 35400702 46942573.7 46837296.3 32109956.1 20366636.9 39005285.4 28398486.2 21680390.6 54219676.4 26960198.1 46195361.8 26148333.6 45169481.1 39492820.1 44379853.3 37417931.9 36379749.5 22796643.3 40443420.3 85810683 71388572 26130156.5 29167234.1 40573756.4 25509056.9 32205560.7 40876741.1 44022170.5 39716404.8 31381263.8 54732864.7 27027134.7 60052212.7 59873408.3 63640453.2 47191878.4 73780138 30852976 54664913.5 29118509.2 56243084 71924955.1 46201089.7 56687353 45530219.4 33893540.9 50708169.5 28904909.2 31041988.1 52518722.6 52218541 59480867.6 36979357.2 25482596.3 21742078 43294553.7 37568170.4 61817280.8 32849887.8 56736794.4 71786316.2 37500114 48898838.6 80400081.5 29643049.5 37664338.7 31276261.2 41999525.4 24791137.9 25882823 29190166.4 74752709.4 40638374.6 37947716.2 60706285.8 57977501.8 43111922 45694960.5 48791064.7 47661275.3 47847534.8 24877420.1 25646605.3 49319583.7 43535472 39309129.6 33807630.1 40124824.6 51969094.9 33997017 25739431 47077557.1 50182160 28791345.3 37075519.5 60250878 16367814.8 55408358.3 43468791.2 34530652 24949519.4 61661464.3 566.3206_40.7 C09948;C19537 Kolanone;Triethylene glycol diglycidyl ether;Etoglucid M+ACN+Na;2M+ACN+H Multiple NA;NA 566.3206 40.7 4;4 566.4107_25.9 8007805.8 3858202.2 0 0 7456064.4 9290461.4 5820222.3 9686034.8 6277511.3 3890759.2 5347972.5 7324657 7861249.4 5831918.3 8595829.4 8000397.9 9509291 7290634.1 5832735.2 9200685.7 9577568.9 9770648.9 8397082.8 5775391.3 10077327.8 0 4822779.3 4754531.2 6428869.9 5013804.7 8693262.2 6695223.1 2283019 8218860.6 7788955.8 4530400.7 8171294.6 8285211 8190417.3 9686243.8 6779138.2 6584265.3 9255372.9 10137237.1 4790268.4 8722853.5 8233756.6 6981462.2 0 1797844.4 0 2741783 0 0 7283256.3 5633016.2 6845543.6 7700585.8 5647825.1 5571729.3 6090271.7 7308958.4 6392193 6815262.3 8333891.6 9848589.6 11118613.2 7777805.9 6352455.9 8541237.4 6909214.2 8061938.5 3544392.9 9363607.4 0 0 6501463.4 3831535.8 6219636.8 8869940.9 5705418.7 7040784.8 7502271.7 8920135.5 3865966.5 14142527.9 4347223.2 7747929.9 7825462.8 8221365.4 6783517.7 7296258.5 7993394.9 9153631.8 9073231.5 8412171 6123993.9 0 6865665.2 0 0 0 0 5346372.1 10373583.5 11651366.4 7630141.2 9032677.6 7195670.8 8911238 5607287.1 7642457.6 8232400.8 7745671.1 6457486.2 7407050.7 4621990.1 6407805.5 8142116.4 4649713.2 6150162.7 7367613.5 7572751.4 0 4609217.8 11612980.2 6335810.7 5311610.4 7130252.4 7118015.9 6512301.2 6735808.8 8250959.7 9738636.5 8583931.7 10087608.7 7629866.2 0 6908052.5 9716676.5 6750634.8 7780445.5 4075945.7 5501096.5 5337637.7 5985148.1 0 0 0 0 0 0 6166514.5 6668633.7 5137235.4 7048492.1 7858784 7022349.5 4580296.9 8208838.5 6328496.7 5461613.1 5982146.5 11432327.3 9123301.1 16567835.4 6033127.6 8579155.1 5145764.5 8177133.9 8914274.5 7238682.7 6478242 0 8726934.6 5917994.6 6933407.6 6922062.8 10435327.2 6643374.3 4335692.4 9092769.5 7474304.3 7987672.3 7964290.5 7532619.9 6742579 7959203 9223439.9 8939394.7 6056713.2 7568499.8 8127883.8 6879731.7 8048958.8 5512651.8 0 0 3191363.6 2214002.5 0 11427265.1 8512410.6 4867263.1 4887395.3 7642187.6 7314356.4 8079068.4 6213766.5 7038238.6 8873724.7 5392062.5 6552476.8 7735374.9 9010874.1 10206783 7693725.1 8345862 7234079.1 7891855.7 8181928.6 5088148.9 0 0 5702310.9 4915969.6 15016911.4 8025159.3 7633084.1 7100775.2 7444774.8 6794842.3 6661045.5 7342055.2 0 9652568.6 5730270.9 6693694.6 4932017.1 7413506.5 7483413.3 7066000.2 9376440.5 0 0 0 5955063 566.4107_25.9 C08583 Canthaxanthin M_[+2] Unique InChIKey=FDSDTBUPSURDBL-DKLMTRRASA-N 566.4107 25.9 2 566.4776_32 0 0 0 0 0 5158799.6 3551812.4 0 4434088.5 6955254.6 0 1441291.4 0 0 3005001.1 0 0 0 2366219.5 2129851.8 0 0 1916550.7 0 0 1525590.1 0 3167038.6 0 0 0 1683426.6 2347672.7 0 0 0 0 2541273.8 3094654.5 0 0 0 0 0 4648329.2 0 0 3101167.1 2786087.1 13326606.4 0 9092519 0 0 0 0 368928.4 0 0 0 0 0 1453495 1161192 0 0 0 0 0 0 0 0 0 0 1584050.5 3806805 0 5148027.5 0 0 0 917440.6 0 0 4877197.4 0 6111252.1 0 0 0 0 1100310.2 1025008.6 0 0 4116351.4 4594061.9 3041270.1 1904163.8 5123426 3287665.4 3491773.6 2924710.9 1244286.9 0 0 0 0 6282186.4 0 0 0 0 0 0 0 2037806.2 0 0 5002627.4 0 0 0 2417829.6 0 0 0 0 0 0 0 1802117.8 0 0 0 0 0 0 4198542.9 0 3373282.7 0 0 0 3244275.7 0 6341832.6 5722092.9 11586271.4 4159538 4887171.4 0 2362770.2 0 0 0 0 1206847.6 1497939.8 0 2207779.1 0 0 0 0 0 0 0 6184615.8 0 0 0 2643222.4 3311072.4 0 0 0 0 0 3776298.4 10176380.6 0 0 400943.1 0 0 0 0 0 342070 0 0 4167779.1 0 0 1617124.5 7816890.7 6321510.8 3052932.7 6632996.1 4705318.6 2842967.1 0 8654165 8169888.7 0 0 0 0 0 0 2414052.3 2970651.2 0 0 0 0 0 1055577.5 2495855.6 0 0 4388234.9 2102129 7560667.3 0 0 0 0 5404470.7 2421942.3 1832729.2 0 1001520.2 0 133507.7 1743177.4 0 264696.3 909289.1 0 0 0 4480597.2 3815179.2 0 0 566.4776_32 - - - - - 566.4776 32 4 566.581_56.9 4774505.8 26894281.9 21244759 22305326.7 8898718.6 10563832.1 10254150.6 8833166.2 11081926.9 10903362.4 9823201.9 8985306.9 7990109.1 9989967.9 8929676.4 9195531 10884293.1 11959112.3 10404636.5 9650031.7 9885028.5 10572158.9 11173388.8 9214763.4 11394798.4 20836552.8 21257474.1 16911164.3 10723640.5 12774917.4 9829112.3 12371142 11774023.2 8636503.9 11656737.4 9097710.2 10093621.6 10972687.6 9388692.7 9774329.7 7107329.7 11214495 10840837.5 9060740.4 7197452.9 9508944.7 8260840.8 9879099.4 21776741.6 21101054.4 22795001.5 26721988.5 23037778.8 23108543.3 8962042.1 10994231 8591147.9 10193826.3 9884403.5 9261727.3 11667895 9523113.7 11703686.2 8815818.2 9862465.8 9921030.7 11685157.8 9214788.4 9587029.8 9890861.7 9510123.4 13308014.1 9007306.5 8938820.1 22421289 21496977.4 8269832.4 8959710.1 8819785.9 9395709.9 9508252.6 8522763.8 11809293.4 8386073.4 9259766.9 9380007.4 9430053 8002254.7 10290437.2 13975704.7 10119200.6 9457077.4 15621481.4 10083157.4 9473240.8 8344147.1 10892645.7 18730971.7 19167678.2 22894741.8 23343228.5 20505977.3 21097306.9 10801115.1 10390389.1 8306020.8 9143028.4 9399104.6 11442106.9 9550738.1 10100036.4 9245545.4 9414932.8 10059031.8 10769303.6 8777998.3 9438831.1 8884586.9 9770044.7 10189794.3 9686117.2 10204404.1 10678659.6 20343975 9688450.7 9972966.8 22964391.1 9586851.4 8740045.8 8999006.3 10393580.8 10531976.6 10776712.8 9836922.5 10776795.6 10392307.5 9065914.1 0 9972340.6 8857815.1 8887951.2 8200459.9 9277602.1 8711969.5 10398881.6 9731197.5 23414214.4 22741800 25943945 26224688.1 30330788.8 14829106 13200010.3 9649661 10499547.2 11661566.7 10957995.5 9030169.7 12473411.3 11337476.5 11774541.6 11319786.6 10809978.6 10274072.8 12183530.5 12689612.2 10913807.6 9828224.3 10504468.9 9296612.2 8449334.8 8768540.6 9181294 21467203.8 15149790.9 8227869.3 8663309.9 8223263.2 9394239.3 10618362.6 10039541.4 8224877.6 8992066.8 8793978.5 9780728.8 10101416.4 8729496.9 9932823.8 8652074.8 10516475.6 9153634.9 8414015.2 8414862.5 9760908.3 10779288 10057608 22952884.2 23921663.5 18240472.2 25964447.5 19786301.9 21824173 8752255.6 11750886.4 8494359 7097122.7 11023646.1 8355651 9281628.4 7844851.1 9084486.7 10406983.7 17083395.6 9266989 9479153.6 8844515.9 8806955 7661631.3 10545918.9 8999483.7 9523966.3 10997658.6 22442346.4 20976411.6 8857558.4 9772615.9 11090234.1 8671364.9 8509012.1 9402927.2 8426324.7 16611729.1 9537218.2 10313422.1 0 9639877.1 9298668.8 8374259.7 9932810.1 11033435.4 9228123.7 12311585.9 8344591.6 19308931.2 18885102.6 20236457.8 9112192.7 566.581_56.9 - - - - - 566.581 56.9 4 566.6704_55.6 17471896.6 13723834.8 14713059.6 15282868.8 20380029.6 22166836.8 20972654 20372132.2 21569562.1 21219955 20207385.9 20392216.9 20517020.4 21170539.7 20414707.7 20723284.6 21314210.7 20553889.2 20080216.8 20511740 20525347.9 22083945.9 22016984.8 20084171.6 21662368.4 15517278.4 15638018.4 18384554.6 22175846.4 23048811.7 20575618.3 21488294.8 20850874.4 21509760.5 20926216.2 20229471.7 21279711.3 21517151.7 19572985 20308797.8 22140324.5 22428318.6 21205984.7 20697819.5 20183540.4 21094737.7 19961069.2 19792952.3 15420954.2 15765251.4 13937885.1 14170105.2 16764145.5 15829763.5 19969872.5 21435664.3 21107591 19703059.2 22771444.4 19617172.9 21351165.3 19916907.2 20864168 20513400 20890892.6 20602083.7 22848159.5 19696620.9 21531957.2 20852897.5 19215380.5 20492237.4 21051587.7 20562679.1 16791140.7 15578408.5 21285333.1 21126380.1 20768002.1 21837024.5 21323996.7 21289887.3 22045841.2 21215536 21489379.1 20563669.5 20893644.8 20338681.6 20329433.4 19263935.1 21903003.8 20749942.1 17334385.1 23542772.2 21350397.3 20223459.2 20294817.8 14787879.7 15094567 13716660.2 13955892.4 14901932.2 15151321.4 21699149 21640107.8 19169833.3 20964867.6 20278150.4 22299822.6 20557161.5 21475896.3 21039274.3 20734317.9 20049327.8 21415549.7 20754877.1 20161664.3 20361756.9 21124095.4 20144779.1 20599786.7 20730421.2 21023192.7 15441531.4 22201856.6 19819537.8 25771784.3 19852580.5 19973627.8 20829756.6 19691883.8 20456948.8 22006923.7 21089655.7 20585389.7 19441682.7 21622996.5 0 20956703.6 20009740.3 20852330.8 21278260.5 21069315.8 20404840.2 21714857.1 20867531.9 15854564.5 15302788 14875410.5 14694085.9 15514778 12388294.7 19279586.3 20103209.3 15325038.5 22381055.3 20338931.6 20007244.8 18180585.3 21179429.9 20778792.6 20890904.7 20902846.2 19656707.1 21316511.9 21027614.8 21223836.5 20271521.7 21218271.2 21836648.5 20660577.6 21266393.6 21077681.3 15313951.6 14537745.5 21102294.3 21284448.8 20411269.6 21337011.1 21275845.7 20651416.2 21761915.7 20275811.8 21076088.5 20257612.8 20902665 21532093.6 20485738.3 20454795.6 21481135.8 20776427.3 20573412 19776918.7 19882220.4 22105846.1 22043431.5 16653517.9 16784002.9 15445335.4 14837753.7 15228950.9 16143167.9 20794853.2 23988249.1 20659179.2 20620361.5 20755470.5 21649184.2 21191891.2 19749277.7 20992592.2 22559064.8 20803264.6 21007221.2 20422519.1 22085760.3 21104314.6 20731934.4 19728194.7 21075928.9 21774371.1 21676192.1 16028664.9 16342287.6 19906828.9 20895634.6 22410297.3 20343411.8 20033543.8 19645776.6 20382967.9 18207181.5 21014173.3 20241791.7 0 21566270.4 20957987.8 20476191 21576378 21663852.8 20896297.3 21706126.4 20216526.1 15236502.9 15085090.6 13242036.3 20448911 566.6704_55.6 - - - - - 566.6704 55.6 4 566.7565_59.3 0 5450492.5 2645500.1 3940242 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2467338.3 3076828 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2523954.2 2708697.5 4721444.4 5554766.1 2756409.9 3078677.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3376717.3 3314989.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1428169.9 0 0 0 0 3032989.5 2910262.6 4447225.5 4279682.7 2486779.8 2652647.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3734915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3417241.5 3936276.9 3714964.6 3226928 2951013.7 2412946.7 0 4815787.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3048195.2 2541949.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4352139.9 3935697.6 4582596.9 4466686.3 3445861.3 3743177.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4989605.6 0 0 0 0 3450229.5 3993220.5 0 0 0 0 0 0 0 1523675.9 0 0 0 0 0 0 0 5727368 0 0 0 2788449.3 2486261.2 3316970.8 0 566.7565_59.3 - - - - - 566.7565 59.3 4 566.778_58.3 0 0 0 0 0 0 1632972.1 0 0 1313957.9 0 1459167.7 0 0 1434351.8 0 1499328.4 0 1491558.3 0 737308 1804291.7 1466413.6 0 3989594.6 1537925 0 1761998.6 3520294.6 0 0 2305625.8 0 0 0 1361108.9 0 0 0 0 866309.3 0 972704 0 0 2128651 0 0 0 0 0 0 0 0 1253881.7 0 1018760 1108100 0 3612934 0 0 0 0 0 0 0 1303859 842179.8 1167812.9 1409938.7 0 918462.1 0 0 0 881428.9 1484184.3 0 0 0 0 0 0 3422368.4 1767992.4 0 0 0 0 0 0 0 1070817.8 1351444 1668920.5 1094661.2 0 2003414.5 0 0 0 0 1752374.9 1138567.3 2605238.7 0 1712771.2 0 0 4963939.3 0 1275958.3 0 0 905475.5 1070483.5 0 0 1576439.1 990651.9 1096813.1 0 0 1131970.3 980817.5 2061686.2 1537054.5 1919004.3 1283914.9 0 1253763.8 0 0 0 0 0 0 1495498 1937432.5 1343116.8 1406887.2 0 928918.3 0 1211339.9 0 0 0 0 0 0 0 2352476.2 0 2313693.1 1359922.9 1724206.3 0 1113386.3 739981.1 976226.4 1150921.6 782043.9 0 1145011.6 0 3223430.6 2073347.9 1422569 1582003.3 1311474.7 0 0 0 0 854112.5 0 2065558.9 0 0 0 0 0 0 0 0 0 0 0 0 1671949.2 0 0 0 0 0 0 0 0 0 0 1178953 0 0 2356732.6 0 2145254.1 1959184.2 0 0 1974735.8 1961254.4 1479399.3 1247088.2 1914174.8 1406979.2 1394711.1 1398390.8 1149088.5 0 1924008.3 0 0 1146810.9 1616065.2 1416897.1 1175357.7 785125.6 3982696.8 0 0 809110.1 1419476.1 0 1054031.3 0 0 0 1833472.7 0 1006264.1 0 0 0 0 0 566.778_58.3 - - - - - 566.778 58.3 4 566.8886_65.7 596602195.9 579890620.7 642348986.6 612548894.8 552767082.2 527497722.1 581736046.9 646024576.6 617592517 625260750 652292137.8 685449372.9 622227942.7 640137650.5 643663783.6 561726316.3 550422604.1 570289955.5 677789937.4 618447287.7 685911064.8 615925380.2 510443327.4 607531613.8 597184896.6 638768246.7 631077201.9 626927750.6 666592119.9 520467460 631875692.3 508248526.2 651844103.4 625785509.3 627731249.4 645810891.3 643518786.8 627246197.2 655128978.3 625800891.8 683315880 594251987.6 617299811.4 581771341.3 723526795.7 690274568.2 663391744.2 569101393.3 624760430.9 655053656.6 628542419.3 599271197.8 695494038.5 696275145.7 692597277.9 562084826.4 655446210.1 673291678.3 556150941.9 586204981.4 593132601.7 541516352.1 619778082.9 640032937 593973126.5 683162373.1 516681410.5 623649619.4 644973580.7 681939923.4 577652430.8 617126359.7 603934885.6 662355149.9 635684921.5 629402349.1 636225939.9 672288532.5 621149908.8 662513299.4 643879350.5 673111701.2 681211687 624226609.3 604633612.6 579401799.7 645935626.1 634431819 624224664.5 587029610.9 564585369.6 587657675.8 605214959.2 533053462.4 605229812.8 614005663.9 666185652.5 598163497.7 592311473.1 585729537.1 587738760.5 596212675.9 588048389.1 631667318.4 608036475.8 630835517.9 660338603.1 670924161.9 567427529.8 622132051.6 635804103.8 644496725.3 673473952.9 610129758.7 613917222.7 643254821.1 662183230.2 644224162 643809539.2 621411272.5 582316272 653757842.2 601368980.2 620153477.2 658538287.3 624740686.7 482024866.5 632998067.3 632276362.5 628162231.6 624383582.2 645256541.1 641854947.9 663923255.1 636843409.9 637632043.8 654902329.8 353126728.7 629619912.1 628966270.1 633160514.7 656375776 620091626.3 612999391 649010490.3 644174836.8 632836495.4 619435852.8 651051404.5 547725754.2 586703075.6 532450223.2 572210868.9 668862822.7 532194726.8 592823465.9 585876307.3 620121641.1 595362804 603221679.5 595461428.9 617568866.7 596088283.3 652390927 623978642.7 697838470.4 648914080.9 666335143.6 661451362.4 598198305 641289227.3 665134599.1 657155730.3 627920079.9 578705496 625669667.5 635859709.6 676655561 685800616.1 651782402.5 636751281.2 682576762.3 631887464.7 608179768.3 632584198.1 644954189 669341993.5 675673045 683167487.4 623151815 659954809.4 657642550 651901101 623884179.3 648388747.2 649766108.1 622278185.5 413530531.6 588309558.6 600970863.7 623665640 594648159.2 658826692.8 582009041.2 661513983.3 674825045.3 593906166.3 664861509.7 672858865.1 676725278.8 661881228.6 627981857.4 612139213.6 641535153.8 659052207.2 629013082.6 670587317.6 643156173.7 638501743.4 653632595.2 657548713.6 626955023.6 610726470.7 605067218.6 636947237.8 639140416 617827841 625447440.4 629947853.3 654105209.7 644255180.5 624161375.9 651818988.9 635765855.1 340755782.2 646761357.9 631917137.7 644038100.2 663542021.9 611938107.7 623297972.6 575488960.1 634999607.7 601358206.4 577095280.5 573293804.1 607779689.7 566.8886_65.7 - - - - - 566.8886 65.7 4 567.0051_61.3 4648787.6 0 0 3284344.5 5609004 8990113.9 5961592.7 4166670.8 6597367.2 3973978.6 6710877.3 4295882.5 6654892.3 5919354.8 5525444.4 6478588.8 5635661.3 5404769.9 4613057.9 4473069.5 4153678.3 7335218.1 7524412.8 5755778.1 7264145.5 0 0 4660393.6 6792893.5 10858087.7 5363144.7 7254216.7 5048517.5 5418105.2 6647387.4 4872020.5 6358394.7 6845671.1 4919153.8 5583115.6 6215633.8 7196521.8 6271445.1 8216309.6 5871259.2 6516506.4 5200181.5 6331672.3 0 0 0 0 0 2952605.4 5472404.8 7410688 5626628.8 6269588.6 10614850.2 6202269.4 6832115.8 7828894.6 6735749.2 5453987.9 7567161.8 6551441.5 6868434.2 5283787 8205487.2 6674108.8 6071943.2 5450667.8 5154590.3 5276166.3 0 0 6106049.6 7353823.5 5142589.4 6120904.6 6562355.5 7168655.2 6556662.3 5369837.4 6161040 5141026.3 5423782.9 6017112.2 5116872.7 5022354 7651097.4 5865138.1 3210287.8 8616810.9 6513059.7 4655619.1 5222680.9 4106903.8 3264831.9 0 0 0 3441191 6286045.5 5937204.5 5552723 6191550.3 5634979 9180227.1 8425595.3 7756980.9 7034378 5479748.7 5164025.9 8070781.9 5044987.9 6326075.1 5603136.5 6258400.5 5189225.7 7002108.7 5988935.2 5988621.7 0 5132674.3 6344349.9 8582060 6360376 5144433.3 5458825.9 5015176.9 5037053.4 6535127.2 5826501.8 5942402.9 6589172.9 5050658.2 0 4937081.2 7200272.2 5801770.3 5085045.9 5315230.9 5422450.4 5250523.2 8880050.5 2356490 2435069.9 0 0 5422329.3 0 6072081.4 5599451.9 12062413.3 7078190.8 7459069.2 4904971.5 4328914.1 7655524.6 6903039.5 5181574.2 6544374.6 5442200.5 8206045.2 6344877 5757913 5373908.4 5134896.9 7294186.7 5627583.4 5661674.6 6497045.8 2581052.9 0 5951989 4711490.5 4776339.5 5142692.7 6658507.7 4856660.8 5159179.5 6069299.2 6759717 5371645.7 5389302.6 6019023.6 4075702.4 5328525.7 5572882.7 4233517.4 5738823.5 6644620.4 5084379.5 6187054.9 6036713.5 0 0 0 0 0 0 5685226.5 9720053.5 6506817.1 5674692.5 7289080.9 6375381.3 4762194.8 7908928.1 5012143.7 8762645.1 5112482.3 5574832.3 6155898.4 7896188.5 4941785.1 5680295.8 5102792.9 6214374.6 5262574.5 6041374.6 0 3125028.4 6572894.2 4368601.9 8312972.5 5389945.4 5712475.9 6040838.4 4656844.9 3206183.3 5105735 5494594.9 0 5761655.3 5510776 4518484 5997782.8 6009363.3 6284072.6 8201669 5677795.1 0 0 4177542.6 4798501.5 567.0051_61.3 - - - - - 567.0051 61.3 4 567.085_69.5 592732.3 891300.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2464102.6 0 0 0 0 0 0 0 0 573986.4 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 542781.2 750508.7 0 2510028.2 0 0 1747937.2 0 0 0 0 0 0 710718.7 0 0 0 964479.2 0 0 0 454030 0 0 0 742703.2 467624.7 0 0 0 0 0 0 0 0 0 172330.7 854061.2 0 0 0 0 56933.7 0 327879.6 0 0 0 1681307.2 1074505.8 0 0 0 0 0 0 0 1423962 0 0 0 0 0 0 0 0 0 0 743636.1 0 0 0 0 0 0 0 0 0 245984.2 0 0 0 0 732351.1 0 1165573.9 0 0 0 578272.1 0 0 0 0 0 0 0 0 0 0 0 0 0 232730.8 0 0 0 0 0 0 0 0 0 1407131.2 1160218.6 0 0 0 0 0 0 615512.3 0 0 0 0 0 0 0 0 0 380294.7 0 93334.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133434.6 0 0 47429.2 0 0 0 0 1237670.6 1770144.9 0 1089556.3 0 1221119.3 0 0 0 0 0 0 0 0 2121921.5 1002715.9 0 1398227 0 0 604389.5 0 0 0 339649.9 0 0 0 0 0 193001.1 0 567.085_69.5 C07756;C11210;C15077 7-Aminocephalosporanic acid;7-Aminocephalosporinic acid;7-ACA;(7R)-7-Aminocephalosporanate;Cefoselis;1-Phenyl-3-(phenylsulfonyl)-2-propen-1-one;3-(Phenylsulfonyl)acrylophenone 2M+Na;M+2Na-H;2M+Na Multiple NA;NA;NA 567.085 69.5 4;4;4 567.2039_77.5 1443759.2 493982.9 0 0 1231493.1 50421.4 924190.6 504522.6 2175224.7 0 869294.7 1591591.5 1055835.9 1297899.6 1470188.9 1290828.3 0 1505691.5 1120045.9 1141956.4 2320500.9 811839.7 462932.6 1051180.4 1645895.3 0 0 1373347.1 0 1385712.2 1604223.3 976180.4 1515731.9 0 2551580 1252659.6 990751.6 1563464.5 1213440.6 1028548.3 2008941.6 1175524.3 1646114.5 1509998.4 825292.4 1088959.3 1161058 1110741.7 0 557164.1 0 1502579.7 0 0 1100504.5 3332848.4 885264.5 0 723158.1 867415.1 842559.9 0 1357230.4 1153931.5 0 1049450.7 1226804.5 1746792.4 1518335.7 968266.2 0 721357.9 1469416.9 940249.1 0 0 3535594.9 0 0 743191.7 921559.4 0 1813245.5 1211269 1466249.1 0 0 1097976.5 879474.5 1058019.2 1017336.3 0 0 1041906.7 1772633.8 632156.6 421341.6 0 0 0 0 0 2683752.8 1322932.2 958661.4 1215776.4 929250.6 0 989339.6 0 2044855.3 1080429.4 0 0 772623.2 988887.2 0 935900.4 952417 893526.3 1875703.3 963073.6 2176480.9 0 1081682.4 958055.3 2837155.5 0 636048.6 3366113.5 1102499.7 674832 0 1242844.8 929991.3 0 953310.8 0 0 968006 1086975.4 1343140.2 0 1219934.4 784000.7 1261018.5 0 0 0 0 0 0 975883.1 588574.3 1521190.2 724120.6 907586.1 774861 955931.9 1189054.6 2075859.9 817844.5 979625.5 1095224 981986.4 1873985.4 1028494.8 1127972.5 1127638.5 913553.1 1066816.9 1546409.2 1165464.5 0 0 1029714.9 981478.1 0 1095027 822901.4 1091568 1632177.1 1059093.9 1056296.6 0 1415197.3 802228.8 2927401.5 1232225.7 2445880.8 1076786.8 1069614.2 999420.8 1205346.2 1095064.9 1104685.6 0 0 4275543.3 0 0 0 817231 905020.5 1135997.7 1027334 3924903.4 0 950615.1 895723.5 547866.7 0 568076.1 1663299.1 0 977843.9 2689173.5 1293708.5 1330697.1 815384.1 924890.9 0 0 0 1168299.5 1145119.3 1711826.9 813951 947343.7 0 1096879 0 1187597.1 745408.9 0 1495120.8 1198633.8 1279840.5 1864822.3 1132383.4 530030.2 2030061.3 1316774 0 0 0 1255701 567.2039_77.5 C04547;C09014;C09644;C10340;C10372;C10540;C16225;C18133 12-Bis(4-hydroxy-3-methoxyphenyl)ethylene;5-O-Methylalloptaeroxylin;Perforatin A;26-Dihydroxy-4-methoxydihydrochalcone;Eleutherin;9-Methoxy-alpha-lapachone;Vestitol;(-)-Vestitol;Deoxyshikonin 2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na Multiple InChIKey=KQPXJFAYGYIGRU-ARJAWSKDSA-N;NA;InChIKey=MDMCODCJMHTFIZ-UHFFFAOYSA-N;NA;NA;NA;NA;NA 567.2039 77.5 4;4;4;4;4;4;4;4 567.324_40.2 13202675.8 4677300.9 14530938.5 13053358.5 8650284.9 15110473.3 10482813.1 15502023.7 13781719.1 18715739.9 14746392.3 19223216.1 17814416.7 22148263.5 11144921 16219891.1 6104954 10763283.5 25090689.7 13800237.6 16275397.1 5511235.4 8617773.5 17462728.5 12166449.2 13838657.1 14661130.9 17493511.6 7748217.6 5883083.5 10838337.8 10566830.7 11349016 9761686.2 21899369.1 10118147.2 18253108.9 13087138.5 11837556 20812534 9645669.9 12056897.1 7734490.7 11832959.5 20576961.7 17943524.1 18111218.7 5581033.7 13058168.4 14320825.5 7116546.8 6873444.3 15226029.5 14205973.7 26512995.7 8983362.3 15463804.8 18023770.2 0 17074499.8 18437515.6 11856957.6 11043089.1 25943196.2 18704956.8 20831115.1 9344177 9794793.6 8794591.9 10633461.1 9053526.9 11769164.4 10440575.6 10568514.4 14597816.9 15590468.4 10163859.4 11422644.4 11952271.6 14568743 13426300.2 13184491.1 23332321.4 6897538 17823812.3 10188874.3 17870564.1 18327488.2 15876106.6 4913056.8 11967980.3 12554965.4 10609903.5 7271989.5 6648498.7 12002903 11534564.8 12486114.8 12868536.7 7700296.9 7695575.5 13219371 11671190.6 15641793.6 11725383.6 14927512 9825975.6 16389260.1 7345943.2 17149609.2 11752813.3 24939990.1 12918599.8 12974051.2 8712279.8 16130498.9 18628894.8 11160386.5 15885476.4 10534210.1 11147911.6 14283864.4 10168114 11945086.1 12323539.8 9071646.6 21867740.8 9415847.6 8239958.7 20207100.1 8599131.9 13211569.4 15564857.9 28533955.5 0 11051772 8397363 30023904.2 10812015.9 8143980.5 16286585.2 16847276.8 12352473.1 12046902.5 14788175.5 9993929.1 13343139.3 13805971.9 9173531.1 5830667 14507464.4 8638341.4 4197546 17197434.7 7311417.5 13963441.6 7944335.4 13581985.9 12413712.9 13051192.3 10853435 10120123.8 8937429.5 12206816.2 26363351.3 20305746.5 7276878 8990480.7 11826657.4 7463361.5 9167530.5 18448092.9 13664762.5 11626037.7 9421381 16727735.1 7065587.5 18184531.6 19769628.7 18844759.8 14548596.4 21747659.8 9490719.3 17519829.9 8720774.8 17025544 21135942.9 13205888.7 18249403.6 13790194.8 9975757.6 15498985.9 7575383.4 9154494.7 17000212.5 15994309.9 15997260.3 16032308.8 7034639.6 6318411.9 13425836.9 11060489.1 19105682 10561176.6 16435490.9 21388786.6 11611747.9 13454784.7 21669826.9 14553655.7 16248950.9 8624278.4 12005022 12097185.7 6329861.4 9037653.3 20912471.7 14648206.4 12020925.6 17498051.1 15754222.3 14711128.5 13047379.8 12827808.7 13961832.2 13683903.2 7564734.6 7521087.2 14128223 12094836.6 11734629.5 11303255.9 11330836.5 15728205.1 31224985.6 7653158.4 14096678.8 14414883 8664750.6 10033048.3 12448009.6 5743236.3 12706462.2 12112656 8976406.2 6699239.5 17528395 567.324_40.2 C10817;C15760 Protoverine;Pederin M+ACN+H;M+ACN+Na Multiple NA;NA 567.324 40.2 4;4 567.389_65.6 12450537 16173868.4 19159516.4 16223702.8 6976599.5 13460010.1 8438924.8 11681381.6 15480774 14217572 11359377.1 9884082.6 11959598.1 13650377.9 14713692.4 15090598.2 13294582.3 12401178.2 9230334.1 14003680.3 13086713.3 13702087.4 11541984.9 9171534.2 11228144.1 18757403.6 16798621.8 13419494.5 16388340.4 9163718.7 15388087.1 7630475.2 14232401 15168068.3 11715853.4 12214308.8 12424623.3 14480144.5 13306980.5 10686032.1 12166516.2 12694029 11225677.9 9267762.1 16100378.9 11656516.7 10880922.8 13130324.1 16035741.1 14145653.6 4286461.5 14221566.7 17718482.7 19410882.6 13421425.2 8850135.8 12707750.4 12653673.9 10025923.9 15404080.6 16606843.8 8721568.5 13843493.1 11797878.5 13595452.7 15988356.6 11510382.5 13615481.4 13749024.3 8111703.2 9801215.7 11327091.6 12861042.7 9099071.6 18061143.7 17450007.8 10356158.4 15324970.3 11404552.9 10888593.5 10739502.2 8015400.7 12170618.5 8805976.5 11565921.8 17010953.5 11334455.3 12938049.5 15787502.2 9124348.2 10248205.2 13776205.5 12524284.9 11982334.1 6983096.1 12816354.5 13155859 15414721.1 16002617.6 11983794.6 7958944.3 14441947.2 13205183.6 11384503.3 14090278.8 15965667.6 7732324.6 14851099 25496199.1 13106294.5 11929581.2 13119273.6 10397470.8 11976197 12895814.5 14093244.8 14157270.6 9119232.8 13960137.7 11233200.3 13193186.8 6793824.9 12486397 16010796.1 15875653.1 13072246.4 0 13521839.5 10478913.7 13272256.1 11091964.1 13764294.7 9676523.9 14985925.9 13677607 12626671.4 12622685.9 5937713.6 14616095.8 11239310.5 10850132.9 16055928.6 11535321 10948074.7 13426033.5 15499908.3 11884071 16164980.7 12228740.4 5070285 17277194.9 14477656.4 10383509.5 14187790.5 5658953.1 12065760.2 11418548.2 11185832.9 7354349.7 7520765.1 14938392.6 14841678.9 12353597.3 11803105.7 14062809.2 15191793.4 13538109.7 11102640.6 12506674 10642937.9 14217971.4 12117407.5 15508760.8 12781890.3 13263154.4 13538067.7 15020479.3 16256321.5 13766145.8 17036029.4 14582733.3 13441606.1 12813190.6 13627503 15655852.2 7125304.6 12024260.2 16208206.6 13975029.8 13510634.5 15205186.7 11461110.8 13706992.4 14180472 13228036.2 11654266.7 17505384.6 7639726.6 18162067.9 8720665.9 16261474.8 15021873.9 14787986.8 12506415.3 12295140.7 12595689.6 10447238 14734378.8 15059984.3 12739343.4 13204049.7 13756108.6 14483558.9 15335392.1 11748675.7 5702051.3 14565887.3 16601635.8 14513174.9 13345400.1 10572456.4 12947360.9 15224348.8 16128238.7 7900972.4 13023785.5 10916318 9298953 12266527.5 13022714.3 15024037.8 13185257.9 13577783.2 9115297.5 7384431.7 10258347.4 12210669.7 13666731.1 6744859.7 14893502 11647273.2 24136024.4 12883025.4 14453520.3 15030068.7 15457473.7 13907511 567.389_65.6 C07069;C13683 Levallorphan;Histrionicotoxin 2M+H;2M+H Multiple InChIKey=OZYUPQUCAUTOBP-QXAKKESOSA-N;NA 567.389 65.6 4;4 567.4192_25.6 9057748.6 0 0 0 12381950.2 21779254.6 14026619.1 15347188.6 21094695.1 0 15283314 14539496.2 9855316.8 11076974.7 19125770.7 9981779.3 23908567 16541525 15841819 22775840 22752491.9 14472645.7 15321243.6 6242741.7 19498824.1 0 0 9277105.3 13530919.9 17910713.7 12904699.3 19260893.3 0 16116564.4 15320625.8 13599770.4 8854353.1 15997059.6 21805029.4 13977883.7 15312771.3 25256104.2 24082194 15308273.9 2258003.3 28066845.5 13211203.8 28561571.6 0 0 6246183.3 3772090.6 0 0 10087213.3 10631948.2 13943281.3 12714856.5 12234494.3 15050994.8 14047346.2 6210353.2 11237804.4 13642652.9 9394193.5 13819078.4 21261095 14798703.5 20924910.3 19304930.6 11031832.8 17131874.5 12821223.7 21440734.1 0 0 0 5496059.7 24198926.2 19750820.8 17048132.3 15909015.5 12574962.6 29694509.4 14197160.1 25236848.9 14400476.3 11700121.7 20643477.8 15105311.2 16885953 20795465.7 20421977.4 20147983 17697943.3 29057922.7 24219903.7 0 0 10053010 0 0 0 9464367.6 20373796.3 19730175.1 12776933.8 21206296.8 28261741.7 12098196.5 12370237.8 18971906.4 13240943.9 19533898.8 19757504.6 10782657.5 26629136.1 14281424.7 15362051.1 17649696.2 5573901.7 20367637 18750271.2 0 17356685.6 18181132.7 24725521.8 10364034 13253410.4 12632922.1 14321936 12874185.2 27712018.1 20506793.4 15290242.1 11836941.5 11487119.5 0 12603740.7 33935433 14467656.8 15359034.7 4861493.3 13103378.2 19332301.1 17000125.9 0 0 0 0 0 0 6064367.7 12313502.6 11276930.4 13498437.6 15085316 12636262.2 12109543.8 19705873.3 18148611.4 12398492 5515195.1 20716067.4 23700636.7 30714976.8 18475086.2 24754926.6 15069089.4 17597310.4 20486950.1 11635965.8 15063093.1 0 0 6606286.2 8778001.4 13133435.3 21543739.6 13220405.9 17903499.7 20138708.6 24675578.1 7980597.2 10381286.7 14110771.7 15203887.7 18693807.4 13926583.1 26605767.8 8655889.8 15800213.2 29835476.4 16037805.5 14915388 12010960 0 0 0 0 0 0 14628606.8 28912986.8 6020567.6 12697121.2 9862069 15704860.3 18049649.5 8726696.4 12959749.3 16376030.5 26642778.9 8195698.8 20223949.7 23148262.5 22114391.4 13785331 13913125.2 10111288.6 16739867.1 14592900.3 0 0 34010324.8 0 24554222.6 16577123.2 18125813.9 16312540.7 13894686.2 19238071.4 9967179.9 15296373.5 0 18372026.2 15871977.8 16505142.8 11631208.4 21710073.8 13386014 15674136.7 15532147 0 0 0 7965654.8 567.4192_25.6 C08593;C15965;C15966;C19920 Eschscholtzxanthin;3-Hydroxyechinenone;3-Hydroxyechinenone;Diatoxanthin;all-trans-Diatoxanthin M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA 567.4192 25.6 2;2;2;2 567.4216_65.6 11296415.1 0 0 0 8862607.3 1743868.2 7456417.3 6416977.2 4762596.4 0 2288318.9 4702125.9 2485731.9 4057534.7 3280081.8 0 0 4005715.1 11705529.3 3937597.8 10932937.4 3646124.1 18626849.4 0 10394167.1 0 13362879.6 0 3509647.1 3422951 2534356.6 10764112.4 0 7439576.1 4452450.3 1965340.8 12376140.3 5731290 3920552.2 15044094.4 9204097.4 5233317.2 1847413.1 13090916.1 2229517.5 13228705.7 1568021.4 3985845.7 0 0 2997742.5 12779254.8 0 0 936922.4 2716212.1 3671294.4 17735772.5 0 2210115.3 7596058 13178208.3 2897794.5 9013983 3940678.3 1904220.7 4607661.1 3235636.8 5123943 15435667.7 4206670.9 1448197.2 5609793.4 9776690.2 0 0 0 559931.7 5388555 9470194.7 10735695.4 3448251 5316664.8 7155701.4 4389989.9 3861523.7 17322299.5 1448528.3 3812501.3 8566271.7 3620393.1 4754587.8 3744004.9 6067200.5 9927399.2 4163239.8 9921780.9 0 0 9494117.5 0 0 0 0 4510059.7 7955242.1 20115536.5 6705250.3 10191043.1 909194.4 9753844.8 4447333.3 5984210.1 4430396.3 6499000.7 4063585.9 4313055.6 13322875 9733220.4 1897152.5 0 6871346.8 4201722.6 0 0 12691299.7 4240987.1 1697530.6 4353679.1 2089690.1 4127015.4 5557058.6 14776744 637633.4 9039503.8 3564520.6 2535078.6 0 2772265.9 2898827 8210867.4 7380302.1 9970843.5 9962398.2 3431894.9 0 0 0 0 0 0 0 15567530.9 1698868.4 6388751.1 4561736.2 4790547.4 4236405.8 6028719.8 13401608.7 4874098.8 0 0 7896883.6 3278923.7 3097856.9 3195682.6 6830229 4207386.9 5088133.1 4582675.7 22558723.8 4115583 0 0 3990131.1 3654017.9 0 4649005.6 0 0 8787390.6 18902880.5 6017193.4 11012191.1 7134438.5 12116219.4 5377282.3 3027012.3 5750178.6 13571642.5 7812933 4612559.2 4897677.6 4910062.5 0 0 0 0 0 0 0 4389694.7 3708712.5 10845639 10036715 2629899.8 7152852.9 3324954.6 4540281.3 3202511.5 2130311.6 7040149.4 0 13401068.1 12536726 6414608.2 0 3072404.9 1263348 14374181.2 6017677.5 0 20050394 11400978.5 0 1909373.3 6093855.5 5491489.6 2111697.4 0 3369620.4 1000378.9 7831420.6 0 11942512.1 4926801.4 7396883.8 8654945.4 5345619 2969794.4 3885426.1 2787224.2 0 0 0 0 567.4216_65.6 C00619;C01034;C02941;C08553 3-Oxo-delta4-steroid;3-Oxo-delta5-steroid;3-Oxo-delta1-steroid;PM-Toxin A;(4R12R20R28R)-4122028-Tetrahydroxy-2101826-tritriacontanetetrone 2M+Na;2M+Na;2M+Na;M+H-H2O Multiple NA;NA;NA;NA 567.4216 65.6 4;4;4;4 567.462_26 0 0 0 0 0 10382571.8 4495612.3 0 8893770 20609699.4 0 4611337.4 1130200 0 5119515.8 0 0 0 7115610.9 0 0 8476707.4 0 0 0 0 0 9396843.2 10158229.8 0 0 0 0 0 0 6289952.4 0 0 0 0 0 0 7478686.4 0 16178924.3 10829612.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5642850.9 0 0 0 0 5734457.4 0 0 0 0 0 0 0 0 0 0 12706808.7 0 0 0 0 0 0 0 7166568.1 6358892.8 0 0 0 0 0 0 0 4104692.4 0 11045941.8 0 0 0 0 0 0 0 8379539.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13572837.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2930734 0 0 9583201.5 0 5796244.8 0 5530708.3 0 0 11509739.2 0 0 0 0 0 0 8781815.3 0 0 0 0 0 5291573.2 0 0 0 0 0 0 0 5314034.6 0 13174759.6 0 0 0 0 0 0 0 0 0 0 0 21166898.7 0 0 0 0 0 0 0 0 0 0 0 0 4122747.7 9869101.7 0 0 0 0 0 0 0 0 17599676.4 5587510.6 5534316.5 0 0 0 0 0 6178507.6 6727588.2 0 0 0 0 0 0 0 7083780.4 0 0 0 15120607.7 0 0 0 0 0 0 0 0 0 0 0 3343555.9 0 0 0 3831997.9 0 0 0 0 0 0 567.462_26 C07554;C15878;C18218 Pipecuronium;Rhodovibrin;16-Hydroxypalmitate;16-Hydroxypalmitic acid M+H-2H2O;M+H-H2O;2M+Na Multiple InChIKey=OWWLUIWOFHMHOQ-XGHATYIMSA-N;NA;NA 567.462 26 4;4;4 567.7593_54.3 0 0 0 0 1040602.6 944847.1 0 697869.9 661392.3 1125910.9 3982017 3778055.1 0 1392052.1 0 581991.2 384587.8 1548478.3 682111.8 1054197.5 687268.3 873115.5 0 0 0 0 0 0 1505550.6 667796 672590.3 1494590.3 0 381227.9 952642.3 1489081.4 0 385221.5 0 0 0 606890.8 403535 519205.8 0 1139777 382987.4 1862655.7 547376.7 0 0 70388.4 0 0 760442.4 1470492.3 530672.9 1453795.1 1607370.6 1995245.4 1639628.8 1586146.1 249398.6 152678.1 1989853.8 360556.2 375022 1650373.1 2344089.7 0 2855826.3 0 1414037.8 792401.9 0 0 1257369.7 506367.4 342058.4 806123.6 140239.1 383538.9 2085861.5 799749.9 731882.4 825670.3 184740.2 564727.8 1175092.7 1274748.2 251663.5 464245.5 0 590188.1 1573969 0 174417.3 0 0 2568023.1 0 0 0 0 65002.9 0 1030375.5 642974.2 2784100.2 568662.5 0 0 975785.5 824635.1 607581 1914232.8 0 0 358790.8 0 1596846 1414955.7 0 0 904168.2 753520.7 2092841.8 1293538.2 0 649674.1 1142619.7 3887683.2 795579.2 0 0 0 0 0 0 0 0 1153219.8 0 0 0 0 0 0 0 0 0 0 1266633.3 1193650.4 1246958.2 479783.8 0 0 501045.6 1284391.2 0 458733.8 0 1148086.3 1945495.4 3398006.8 0 0 896016.5 0 0 0 86394.9 0 0 0 719990.5 420521.9 749368.4 228662.9 0 0 2248114.1 534.3 0 0 1869943.9 0 464980.1 1324464.6 0 1065852 924320.2 2454804.6 804474.2 0 0 0 0 0 0 0 0 0 0 1123391.7 1315087.2 0 185545 0 0 0 0 0 922426 919828.3 1479762.8 733878.8 0 732923.8 0 869728.4 0 0 1751207.8 875392.6 0 636184 0 561662.5 0 0 0 0 1419112.2 3132010.1 0 1158353.8 0 567130.4 867606.8 1007630.9 0 0 0 4055378.4 0 567.7593_54.3 - - - - - 567.7593 54.3 4 567.892_65.6 56224418.8 50498818 71070875.5 55823587.7 52240857 46987753.8 51575514.6 58710951.1 55340170.3 56943917.3 58221955.7 60702960.6 57433952 56747402.6 59291447.9 52020125.5 49436039.4 56353095.3 60552798.5 58674732.9 62046062.7 57887133.4 46467058 54912482.7 54950421.6 59315356.5 56407448.4 58271842.2 60316530.7 46604087.5 57823995.8 47407368 60573524.6 56645774.4 58964693.9 55256247.9 57532610.7 55503603.7 58672075 59412330.2 58931051.9 55271308.9 55914362 54960910.9 67622130.1 63718718.5 60525092.2 54918800.6 59281067.2 58375208.6 57672152 55002935.9 60154545.1 63906102.2 61209477.9 52395010 60975786.5 60873993.9 51348100.7 52041240.2 56331810.9 50361014.4 55988988.3 58116440.3 53597739.8 60381321.5 51337104.8 56277845.7 58278291.2 71349024.3 52093076.1 61774990.6 55606239.3 61495018.9 55953107.8 57163985.4 54356898.9 57795754.7 57356557.3 57984897.3 57472713.2 59770961.1 65069746.6 55961077.6 55587961.7 54361388 59840449.9 57239981.9 57162219.8 54720805 52823811.6 54686508.6 52777258.4 47703762.2 54559430.1 57152301.9 60205924.2 68614326.6 53289340.6 53132831.1 51374837.1 53692325 53358909.6 57922586 56701988.1 58670098.9 59503990.1 63591639 51159933.7 57193020.9 58406993.3 61505337.8 61306111.3 56164833.4 55898396.4 59808495.7 61452605.7 59850422.3 59076117.1 57816303.6 53006032 61245322.1 55694300.2 56537795.7 60137022.1 56683937.5 44304651.2 57215790.6 58490639.5 58705974.9 57369331.8 59487279.6 58746277.5 62727408.4 57377742.5 60540924.1 59686193.3 32119493.6 58717438.5 57761312.1 56003459.6 60060051.8 57279603.6 55684336.3 59982465.9 60333423.5 56836885.6 55792028.4 58509919.9 51127769.4 52826929.4 48080386.1 52706979.2 59345636.7 47745750.4 53608837.2 53322382.8 56647228.3 55538428.3 56325463.5 55790360.9 56267121.8 55291847.5 60301273.3 56845907.2 64089227.4 59616302.3 61660968 59951352.9 54629829.4 59201002.6 60704727.1 60550960.4 57302456.1 52662714.3 57041735.4 57973446.1 61508823.4 61049137.5 60238630.3 60653117.1 64527988.6 58737407.3 56096563.1 55481532.9 60226609.9 61342964.1 59803890.7 62237383.5 56185652 67452976.2 58792735 59795289.5 56919786.9 56223624.6 65400648.8 55815764.2 38264395.9 52950564.6 55734119.1 68805796.5 53840566.2 61429989.8 53162797.8 61727614 61331802.3 54525220.5 59769021.4 60987639.3 50673630.9 61534570.5 56309611.5 55398762.8 57661534.7 58825968.5 55927398.1 60020958.7 63775186.2 57491961.7 59309181.3 59585454.5 58040236.7 55635330.5 56640591 57230729.8 56867329.5 55746238 58841944.4 57898033 59131958.8 59049236.6 56642072.2 59307866.8 58262720.5 32535978.2 59066648.2 58768242.6 59512578.3 61258623.9 53970354.7 58083512.6 52976407.5 57918667.7 63422773.4 52960780.9 51779538.5 56336202.9 567.892_65.6 - - - - - 567.892 65.6 4 567.9581_65.4 18803533.6 44291868.4 14125910.8 16367954.5 19436799.1 22426376.3 22035670.5 17718315.1 33297953.2 23368286.8 15742997.6 27912671 23579791.4 9253004.8 16609994.9 18039688.6 11959940.6 20387288.9 23122782.4 27687197.6 23902904 21176295.9 19485319.9 19264433 20871108.9 22645942.7 40977964.3 13163355.5 28610745.1 12701677.9 18789960.2 16545170.7 19403306 14144299.6 13432654.8 15982322.9 9755778.6 32305080 33305543.9 17699392.2 14857160.2 27701603.2 12263218.7 19902573.7 20418697.7 23676183.5 18331150.6 21556967.8 22979282.3 17053145.4 13681749.5 15012587.9 25435779.4 23304433 14562127.7 12115032.4 15785094.7 11525183.9 10789666.6 22444354.6 36259657.9 32280241.6 12922260.3 12424299.7 34183306.5 22731730.7 20667336.7 0 10004588.3 25133450.1 24002753.6 21138084.9 30116478.3 17421184.9 32578527 23289804.8 13998560.9 43649218.7 15619590.9 20707871.9 26181477.3 22143780.4 28391185 14049027.1 23697722.5 21807125.9 24971881.5 20944295.9 21323671.9 12368396 15352671.6 18530054.4 16607290.2 17352441.3 15506691.7 28436750.6 21718250.3 0 17333937.9 11500335.5 14083324 14159726.3 13195476.2 16778062.9 18315283.5 18288027.5 17753762 18036480.2 13306171.7 23946019.8 24519364.3 19141695.3 24717413.6 34201491.4 20823061.4 19648747.9 13510450.3 20988525.9 20338903.4 15752379.4 24712499.6 16117797.6 18576683.4 17957301.6 12073575 17843518 45240181.9 11344864.8 32309727.4 29002373.2 18927273.7 15615096.8 34274452.1 18337966.8 25137439.9 17880277.7 15970967.4 0 16720431.9 12244391.7 8906159.5 25056094.2 24479523 29078915.7 19586273.8 21462245.3 38613037.3 26515695.3 22818288.5 18852808.8 23057433.9 12725238.4 21503176.7 14489583.9 12035498.2 12382670.5 29126723.9 25430987.6 23806764.7 17843320.7 20399007.3 16479133.7 16599847.3 21784402.1 18668642.8 16743217.2 13037390.2 14079609.6 18168103.2 18503045.5 24184876.3 20020328.9 27218522.5 19993506 15774242.6 50321701.5 24014194 19486086.8 21909921.4 21087210 16353202.4 9565029.3 16411339 35205484.4 25310644.8 27198860.2 29688605.1 17568061.5 14790746.8 18744178.9 17760109.2 25172785.7 18799363.1 33059867.8 36208960.2 17442325.5 18089536.4 9606997 13658848.5 45068729.9 21546599.3 25813673.3 19108755.8 17403101.5 20841403.9 20642976.9 25274281.9 33474705.7 19056396.1 13731411.3 15431907.5 13356919.5 34684640.9 15744756.3 11858029.5 18501980.7 27355742.9 20960494.3 12593609.7 17901723 14717440.8 22898351.4 15403916.7 14302771.2 15829351.3 39835663.5 19515580 24107244.4 0 16594874.6 21845051.8 16254075.7 14469566.8 12793669.4 0 17131299.9 23714694 30238269.9 17083282.3 23677558.2 28664757.4 15618077.5 10483229.6 13466538.6 26710792.8 22036823.9 20421374.4 567.9581_65.4 C00044;C19967 GTP;Guanosine 5-triphosphate;8-Oxo-dGTP;8-Oxodeoxyguanosine triphosphate;8-Oxo-78-dihydro-2-deoxyguanosine 5-triphosphate M+2Na-H;M+2Na-H Multiple InChIKey=XKMLYUALXHKNFT-UUOKFMHZSA-N;NA 567.9581 65.4 4;4 568.005_52.9 1094360.8 45590165.4 15529764.7 2436288.5 7687262.5 1611042.2 2089194.3 1259298.7 0 0 1592703 1535201.4 2301284.9 5070132.6 9997331.5 9049781.5 9599836.9 7060579.7 0 0 0 0 7021170.9 7965845.3 0 14019422.9 19204815.5 19918820.3 0 6491363.2 0 7061433.5 2512629.7 0 0 0 11968237.5 0 29473807.7 12270783.1 9259615.3 17438831 8034474.8 12338335.4 0 0 19420781.4 0 10195150.5 9218740.5 33044943.8 37201362.5 0 0 1444807.7 6357951.1 17504565.9 24245940.5 1121949.2 0 0 14865410.1 1430358.9 0 1348310.1 3191172.6 4548266.7 23038789.7 9046086.4 9611912.4 3545563.1 14621706.9 22863105.3 10339857.4 0 0 0 0 21934167.7 19419423.2 780739.7 159340 2390129.9 1319166.6 13466786.9 2726149.9 0 0 1657597.8 10400796.8 11043756.9 0 16312043.6 10904649.4 4974644.7 0 132249.9 0 9611869.1 27572212.8 32770004.9 16034453.7 20699196.4 2048902.5 0 0 4278605.1 18087967.1 11473115.3 3869970.7 15622753.2 0 2644694.4 2588789.2 0 1212891.7 2843659.4 15662046.3 0 15259861 2431216.8 2246379.6 9118852.6 26596487.1 6967458.1 0 0 24404096.7 0 0 3131101.7 5654583.8 4327331.8 0 15291859.4 0 1488683.7 0 13970985.2 6107533.2 0 0 2749100 17871678.7 2500926.3 1536684.9 2904103.4 0 36282530 22635120.4 3807948 3288868.1 0 3004097.9 9112314 12727062.6 14833205.9 4319438 15079640.7 5250337 0 15062689 5744093.8 24160041.5 4563500 7673754.2 8851201.6 4057345.8 4395815 12456282.6 0 13624647.7 4742611.8 4829336.1 4589545.4 4318714.6 7711444.8 4197985 0 5348246.2 5274282.5 0 4951940.1 0 4907195.9 3769226.1 3926281.3 4248172.3 3428609.9 15864999.6 4219754 14670723.1 0 0 19942986.8 3940627.6 42067418.1 0 45943238.3 35241824 26864183.9 28014125.3 2788788.4 2567251.4 0 2263626.4 1772643.9 0 11051516.5 20830878.5 2190326 5216725.5 2689220.3 9701742.2 0 2285602.9 13775662.7 0 4872832.7 0 2941652.3 1340941.1 20659471.7 20338218.5 11990057.7 0 0 0 11256089.9 3008519.5 0 2838180.2 0 2446212 0 11455008.9 0 1801694.5 7257779.8 8295805.8 15819569.5 14465850.3 2268938.4 0 31129036.6 25960395 0 568.005_52.9 C13143 Ceftiofur sodium M+Na Unique InChIKey=ZBHXIWJRIFEVQY-KSEXSDGBSA-N 568.005 52.9 4 568.3382_39.3 71530154.8 68828885.8 96525414.9 100554386.6 57705415 85411633.3 55874747.9 114133786.3 61838645.2 117956129.2 68851244.2 78940192.9 99081524 94406655.5 77500752.3 127843660.6 56766851.2 88855369 97859120.1 118399970.1 73136771 107214551 54352431.7 72418410.9 70267646.5 104823101.2 104912694.3 73494166.9 109342941.1 71471053.7 61507059.9 127445815.1 58725869.6 61317856.2 104159657.9 67745274.3 81195374.7 67129648.4 64121703.5 150132427.7 63395347.8 97323441.7 89129175.4 126216912.6 120873011.6 84487513.8 129161954.5 61612631.3 97180674.3 100045648 70020582.6 73102430.5 94962916.2 100707832.6 160703587.1 94292385.4 73970903.6 79858417.5 59240009.9 66094142.6 95208721.6 52506806 95243400.5 137984267.2 98185130 64241716.7 123305869 51684314.9 61064864.6 86078630.2 51889648.2 72225880 57600477.7 94370383.4 103574132.9 107373976.2 58336372.2 60578817.4 72436904.2 104330675.8 85050438.9 89491864.2 116019483 44648481.4 103800749.9 111992255.7 110540537.7 114862556.7 92873328.2 80934906.6 93723939.4 88097827.5 81120039.9 101178226.1 50721336 81412876.5 104473549.1 94366089.4 96413619.5 68991729.2 69276126.8 98280314.9 96236799.2 99460240.4 82559308 71483510.2 55476172.2 78758113.1 54475784.3 94619961 86924033.8 111035282.3 93455438 101095724.7 90713120.1 109453498 123739205.6 74747724.4 88739741.1 73137924.2 89745471.3 96126351.3 83606958.3 101975286.7 117510921.4 140085414.2 119072589.6 68987240.2 73786426.7 89739557.5 35586973.5 79571093.2 86796372.1 131962067.9 35122185 65745051.3 52616739.9 101423298.2 69126042.9 58154379.6 96083810 132603415.3 91984379.9 79821468.8 104036983.9 131445279.4 96176626.7 92190605.2 61786479.9 75117876.8 96862833.6 93636022 83683057.6 113700694.9 62797176.9 86997481.8 94754426.3 61456632.9 57040636.3 100568615.3 61579129.3 60168995.6 64660233.3 41804674.8 160036885.4 113058854.1 62404145.3 69883382.8 83885003.1 88080842.1 45853973.6 113418030.4 57825770.5 92074790.4 97765614.8 114541832.6 61148110 101812344.8 121098188.5 106613108.8 76165437 85568492.4 70687654.8 118210639.6 87695532.8 87628055 113050360.5 130130981.3 104357226.9 89270358.9 53170932.8 71877724.1 105276424.7 94337604.1 108390448.3 109337272.5 104269272.4 68572096.5 72700672.5 77594791.3 98767975.9 97057718.7 130979223.3 84322946.9 106239295.7 132103995 69805479.2 68311411.6 83612411.9 49329611.4 52496711.5 61144428.4 127410830.4 60933346.6 55037426.3 112022952.1 79236903.7 57823947.2 123828836.7 111132497.1 124148689.9 69218378.5 99994197.8 98595490.4 76595090.4 86283135.6 75229443.2 54876632.2 68638858.3 105418046.8 64830845.5 105306878.7 137355138.4 61179993 60608119 127835432.4 101258971 80892591.3 60203269.3 74221491.5 73155265.9 64692060.3 110770562.5 93277282.3 95145409.3 76382643.3 92596322.6 568.3382_39.3 C20596 Penitrem D M+H Unique NA 568.3382 39.3 2 568.4243_25.9 5080113.6 3134952.4 6428259.2 2207745.6 5977118.1 14630188.6 12755406 10255904.8 10045815 0 12265070.2 7668425.5 3649455.6 7146215.6 11744786.6 3179538.5 5510956.6 9319008.4 10161317.9 11271969.9 8152375 12834878.3 15180021.3 2836479.2 8025578.9 0 9905651.3 2555806.8 10267199.4 10896864.1 6247535.1 9086141.5 4198827.3 12647802.2 8780212.5 4762974 2764227.1 8263229.4 9385672 8908459.3 9345303.9 10758880.1 11642004.4 9729535.2 0 16050339.1 5797725.5 14560515.8 0 0 5235720.3 0 0 0 8195917.1 5971403.6 5694012 3988192.4 7200092.2 6609516.1 5254052 4651638.8 7725891.5 7606405.6 5897619.9 13834541 12438147.8 6859380.1 11602021.3 8299845.9 5947150.2 4546787.8 6047087.6 13033896.6 0 2828342 552582.5 5508266.9 8751165.8 7668319.4 7812858.7 5427251.3 3960621.5 11320960.6 12162923.5 15165551.5 13927054 5768204.4 7652256.5 9938016.5 13386952.4 13090857.6 12569296.2 13542276.8 10203715 12154888.9 10290861.7 0 0 3220212 3655789.4 8294694.3 0 5008536.1 7940355.7 9273536.7 7124425 8367032.2 10731686.1 7672985.1 5756061.9 8921569.1 7326863 7362874.4 9107554.7 6992927.9 5130983 9495117.1 10674819.5 8866692.9 3505071.5 11040720.1 5964151 3139179.6 7686142.1 9985489.6 8769178.4 6015604.8 7724038.1 8286208.2 9371641.5 12250722.2 12452757.3 11234996.7 8798370.8 7177506.1 6560731.2 0 8250462.8 18309976.5 10454140.5 10616225.3 4110285 8908545.3 9731791 9370639.5 10287889.2 26314978.7 2351969.5 3971510.7 5449302.2 0 4268817.3 8965943 4104754.7 8321066.1 7252455.4 7718735.3 4802200.4 8321028.8 7385835.6 5883225.5 0 7788186.1 14121098.8 18452109.8 9054377 9545678.8 15720999.9 12131169.2 11930619.8 6792108.3 5985909.8 13893533.5 0 4847865.2 2623981.1 7369765.1 8246420.1 6076774.5 9959862.4 20225386.8 9208919.4 6940262 5753481.1 6338214.5 8110688.8 11127695.7 7914678.5 13318254 4942051.7 6800049.4 11190146.5 5686292.6 7007608.4 7355846.3 0 0 6153011.2 0 0 3718626.5 7105630.1 10576584.9 6264669.7 8344841.2 6304048.2 8950979.2 10157133.6 6910614.7 8039998.8 8684173.7 12466806.6 5851060.6 11817807.1 12152644.8 12967432.4 6206235.2 7507575.7 6477092.1 8802987 7219316.7 2375656.4 0 13244796 5493464 18411040.9 11478105.7 6421399.1 8304941.9 5559938.4 10351216.1 7992293.1 22987917.4 1519261.4 13119140.6 10426787.6 5812264.6 10515893.8 8250670.1 7806741.7 6133747.7 8047923.6 13771680.5 7834024.8 4976755.4 6053123.2 568.4243_25.9 - - - - - 568.4243 25.9 4 568.4932_25.8 1218965 0 0 0 4263983.2 4140166.9 3757479.1 5601146 3870074.2 5806644.9 0 4854545.9 0 0 3486679 2302016.4 809494.1 0 0 180653.5 2929906.3 0 3161229.7 491865.9 1209032.7 0 0 1388320.2 0 0 1146236.2 5134200.1 7359554.5 0 640766.7 1501765.1 950250.1 0 10679511.1 1176890.6 0 6554400.2 6475095 0 0 5136844.6 3430067.6 9720459 0 0 0 0 0 0 0 3622193.6 1881980 0 1044503.9 1403005.8 1455755.5 3917514.2 2793879.5 0 417510.4 0 6596680.6 0 2856250.1 0 2924157 2069432.4 0 0 0 0 0 2521285 5788547.2 5977963.6 2967250.1 810532.9 0 0 5646111.1 5448554.6 7027408.6 548392.3 0 0 1128481.2 2887840.8 825593.1 0 0 6970672.4 9834215.1 0 0 0 987311.8 0 0 3491974.3 3052538.6 0 2416749.3 3182151.7 5457093.9 4896617.5 3114843 0 3477511 1782070.6 4363344.1 1263475.2 5342523.9 3554523.1 4154714.9 7741469.3 844517.6 2489479.3 5673470.2 0 3942632.5 1469111.3 0 3037663 2527143.5 3442704.6 0 5556339.6 2117814.3 4318153.4 2192597.7 5651309.7 757232.5 0 5729206.6 0 0 0 1371405.6 0 6882173 647700.2 0 0 0 0 0 0 3426129.6 0 3207369.9 0 0 0 3042194.8 0 3273714.8 2716321.9 2662551 0 0 0 2665659.6 0 12381542.3 0 0 2516138 4005410.2 0 0 0 2310719.4 0 0 3923488.8 15095216.7 0 2163216.7 2274159.5 0 1894542.9 0 2522517.6 0 0 2967907.7 2300479.3 4065026.3 3011219.6 3141358.3 3141475.4 0 0 0 0 0 0 0 10391752.8 6792793.5 0 1944150.6 2869076.3 2604056.9 2213027.1 0 0 4616552.1 1072923.1 2324167 0 5079262.9 1871896.4 0 7173269.3 5987430.8 3650791.5 0 0 8092413.7 0 0 1652236.5 2966454.1 0 2246050.3 2018599.7 0 0 0 774479.1 2136697.4 2771074.5 3359186.2 4813270.7 0 4045818.7 1941855.3 0 0 0 1369228.6 568.4932_25.8 - - - - - 568.4932 25.8 4 568.5379_288.5 0 0 0 0 0 296973.2 1604826.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6484677.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1428619.9 0 0 0 0 0 0 0 0 827381 0 0 0 829580.5 0 0 7527798.5 0 0 0 0 0 999038.9 0 0 0 0 0 0 0 0 0 0 2294045.8 0 4917368.1 0 0 0 0 0 0 911477.5 0 0 0 0 516466 0 0 5913840.3 0 0 0 0 0 0 4014128.7 7537950.1 5715911 799204 802803.3 637494.4 1223639.2 0 0 0 0 0 0 1180582 0 0 0 0 0 0 0 0 754666.1 0 0 0 3053694.3 0 0 0 0 0 0 0 0 1271947.3 0 0 0 3034562.3 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 376957.5 0 0 0 0 0 0 0 579706.6 0 0 0 0 0 3306209.4 0 0 0 0 0 0 0 0 0 0 0 0 2614207.2 1311375.9 1696188.1 0 0 2804555.9 968226 819924.5 0 0 0 0 0 0 0 1343089.6 0 0 0 1840343.2 0 0 0 0 0 0 0 0 0 0 2047627.5 0 0 0 0 0 0 0 0 0 1077744.8 568.5379_288.5 - - - - - 568.5379 288.5 4 568.5783_56.9 2547424.1 11525138.9 10457684.9 9616769.8 4471813.7 5561791.2 4527376.9 4170283.8 5316559.7 5198528.2 4614316.8 3906520.6 2666021.4 4749691.1 4159340.2 4231749.7 5223022.8 5648282.7 5232668.4 4630869.4 4717505.7 4874598.2 5093497.4 4334065 5282529 11705461.4 9475626.5 8675447.1 5414799.8 6419457.6 4596736.7 5868632.3 5371147 4249994.1 5674369.5 3974309.9 4409218.4 4907705 4767191.6 4310938.5 2877005.5 5484304.4 4215874.3 4090751.2 3295347.4 4421435.8 3543071.5 4403656.4 9461926.9 9711640.3 10394110.7 12680616.5 10137942.3 11713084.8 4448100 5040724.9 4464061.7 4282935 5276627.3 4056136 7138939.3 4457147.5 5795784.4 3835233.8 4573100.2 4955889.7 4937436.7 3509819.7 4863864 4556189.7 4086908.2 6004521.2 4083137.4 4368833.2 10455883.3 8946849.2 4108729.2 4123006.3 4131834.4 4141597.6 4115171.4 3592483.8 6024455.5 3718387.3 4214878.6 4207594.6 4524361.2 3764418.5 4484904 6853730 4482999.4 4276745.6 7124682.7 5016972.8 4380848.9 3794918.2 5266344.1 8374490.1 9356699.5 10487907.6 10746995.1 8674917 10300590.8 4775658.8 4824235.4 3996527.1 4271206.7 4583842.4 5723069.1 4029550.3 4359568.9 4409556.4 4207535.4 4848390.5 4881743.5 4480736.8 4395759.3 3924162.8 4742418.6 4852595.2 4749083 4560222.3 5405444 9574617.3 4657795.3 4586499.6 11247885.4 4271068.3 3947373.4 3987174.9 4648870.7 5213665.3 4975225.2 5126325.6 4723845.3 4854777.2 4133820.4 0 4349935.9 4286417.4 4028923.4 3953613.5 4152270.9 3976449.2 5101826.4 4104519.3 10683021.1 11281728.3 11978902 11187822.9 13312931 6748725.2 5946108.9 4475045.9 7766497.8 5289872.2 5326003.3 4434154.9 5194930.5 5433354.6 5296009.1 5248351.3 4955032.7 4415007.5 5482417.6 6666965.1 5417908.1 4065192.6 4599089.5 4555268.2 3897139.9 4163490.3 4705882.2 9988200 7219028.2 3624387 3974783.6 3767283.5 3915293.3 4806900.8 4670737.1 3896138 3889782.6 4178426.2 4698025.1 4436497.8 3862919 4493357.3 3825849.9 4865058.6 4300393.7 3864107.8 3920769.2 4247768.1 4561313.9 4700639.2 11832589.5 10756401.5 9807712.2 12105555.1 9245189 10729127.8 3914173.5 5813936.8 4176392.9 3970796.8 5807554.8 3747274.2 4137052.2 3870306.5 3679946.7 4429363.4 7750619 4581907.3 4663130.9 4041060.5 4307922.9 3742048.8 4710910.4 4010877.9 4635113.6 4545196.3 10684512.4 9454627 4055460.7 4122872.9 5742490.3 4010801.9 4135223 4734506.3 3707542.1 7588125 3999374.5 4482257.9 0 4490408.1 4316963.7 3894147 4080766.1 5590155.2 4249865.9 5649078 3421071.4 8946325.2 9340291 8888825.9 4311684.4 568.5783_56.9 - - - - - 568.5783 56.9 4 568.6676_55.6 15732743.5 12944890.2 14212328.7 14478921.4 18964635.9 20691084.3 20084520.1 19566176.8 19549671.6 19230204.8 18642402.7 19391883.6 19155455.1 20147018.4 19374460.9 20559889.2 19657520.8 19667925.6 19728156.3 19301513.5 19896114.6 20685703.3 20843929.4 19332239.9 20694657.1 14878741.2 15436467.1 17256606.8 20081596.5 21149361.4 19489937.3 21186865.8 19593104.1 19410733.2 18462906.7 19542258.1 19739963.5 19936800.9 19430975.1 19699587.2 21375280.9 21618251.6 21062305.5 19918380.6 19096803.1 19667982.4 19690298 19095484.2 14739487.7 14682872 13142771.1 13597867.3 15635919.3 15264115.5 18654589.5 20743369.5 19634520.1 19191400 21015458 19338084.8 20031562 18239318.5 20137489.7 19398467.3 19304995.3 20131155.3 21749736.3 18853957.5 20847325.8 19788337.8 19073499.2 19163348.3 19685009.1 20727840.1 15066018.3 15734421.1 19977072.4 18541678.3 19796583.8 19691921.1 19758906.8 19578349.1 19992684.1 19682166.5 20127231.7 19361479.8 19559136.5 19478443.1 19944618.5 18999545.7 21053338 20071655.6 16594865.6 21951936 20931191.1 19694100.4 19128117.3 14232930.9 14091784.8 12560626.1 12679257.5 13775503.6 15001117.6 20798588.9 20614340.4 19713602.4 19581697 19160644.9 19989421 20082920.1 20699483 20168108.2 19750197.9 18763390.9 19818834.9 19929387.9 19679558.4 19390951.2 20637448.4 20050162.3 19836631.2 19260977.7 19888115 14283516.5 19822742.9 19300771.9 23891054.4 18836099.1 18879358.5 19210424.8 19181172.7 19294404.4 21135026.5 19408060.7 19036560.8 19660170.3 19741533.7 0 20463273.4 18842262.5 19952909.9 19911271.4 19038605.9 19668305.2 18930383.6 20020686.2 14642309.9 15213252.6 13995022.8 14271363 14285619.2 12120481.5 18049142.1 19710581.7 14273262.7 21761903.5 19453212.8 18802295.9 16821352.5 20935601.4 19808668.1 19959052.2 20581252.9 19617510.4 20733424.6 19739017.6 20135086.4 20111213.6 20130591.6 20774490.5 20051765.5 19448169.9 19992002 14866071.9 14085325.8 19767558.6 19809694.2 19121101.2 19939060.9 20085149 19585842 19723321 19739879.6 18431782.2 19095073.4 19989542.7 18528338.2 19002261.2 20226115 18938886.1 19721033.6 19549694.6 18986578.1 19225871.2 20740608.5 21099500.2 16565175.6 16457848.4 13848389.7 13605870.3 14843420 14105568.8 19628087.8 21579238.5 19962201.9 19499010.2 20674305.8 19994050 19544684.1 19130953.2 20207962.1 20787326 19953818.9 19031687.3 18927010.1 20758328.6 19836854.1 19424535.2 19266420 19211496.6 21036280.5 20324857.1 15245683.9 14907783.8 19086448.8 20257267.3 20838771.6 20222269.8 18909324.8 19184377.7 19819364 17567410.7 19998413.4 19677412.8 0 19869924.9 19065956.3 20052906 20081276.4 20347790 20158404.2 21105013.7 18843785.1 15176320 14174929.5 12941559.2 19944849.2 568.6676_55.6 - - - - - 568.6676 55.6 4 568.7537_58.7 0 2892189.3 1960468.4 2502831.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2038104.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1053311.5 2258629.9 2829112.7 2111828.1 1975173.2 2652376.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2457216.5 1799474.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2379295.7 2160637.5 3060400.3 2588339.9 2166332.5 2191577.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2394201.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1777465.2 0 3876140.1 2840740.8 1395825.3 2108585.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2252801.3 2333339.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2381238.8 1942562.3 3685870.8 2069609.2 2692380.9 2268515.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2447176 2447897.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2669280 2644181.2 2152963.2 0 568.7537_58.7 - - - - - 568.7537 58.7 4 568.7746_58.1 0 0 2220248.7 1395643.8 1716926.1 2627567.8 3342659.5 3109638.8 2914126.6 1917969.9 4077840.4 3023119.6 1917341.6 2824484.7 3491598.9 2669443.7 2266692.3 1739206.7 2392339.3 2523498 2314309.5 2786186.2 3171832.6 3210896.3 2619228.1 0 1919286.6 3213912.8 2474117.4 2798556.1 2507777.6 2617799.6 2912541.9 2501009.3 2493558.7 3295911.9 2474278.2 2809205.5 3784056.2 1844170.5 1555230.4 2579214.9 2136342.6 1121703.8 1616199.9 2565359.9 1442762.6 479242.3 4634141.5 2475035.2 0 0 0 0 2010885.6 2523827.6 2437938.1 1952307.3 2638724.3 2600590.2 2141820.6 2946772 2849249.3 2701916.8 3105357.9 2471457.6 2435722.4 3078948.4 2070589.3 1890566.3 2267993.7 3918531 1575281.6 1850420.8 0 2832263 2259041.2 2705336.9 1870831.2 2223393.7 2239118 2943586.5 1449563.2 2897192.4 2979732.6 2631634.9 1613104.1 2369926.1 1969481.1 2931073.2 3314556.9 1967586.6 1825885.1 2467615.5 2077234.9 2483128.7 1711671.2 5481779.2 0 4513879.6 0 5096328.7 0 4228816 1867043.1 2866267.9 1995419.8 1524909.7 1914365.4 1913238.2 2957064.4 3096312.6 2465198.1 2043498.3 1908321.6 1841957.7 2108163.4 2781377.4 2893140.5 2189084.2 2645160.5 2508694.6 1983768.4 0 2424629.5 1664958 3535779.3 2751347.9 2672667.1 2734131.1 3307357.4 2081654.4 2156501.7 2647279.4 1923770.5 3574758.2 2993900.3 0 2036629.1 1778161 2083796.4 1916283.3 2678700.6 2433512.8 1831096.9 3209757 0 2307298.1 0 0 3005433.5 0 2491369.2 2954499 3700130.4 3655218.7 2211908 2621789.2 1188901.4 2061474.1 1975795.3 1807458.5 2677708.6 3983668.1 2610030 2359211.2 2235964.1 1903886.1 3467414.5 3238530 2685791.5 2528609 2869318.5 0 5281059.6 2440515 1732514.1 3104492.1 1965915.7 1602590.3 1878064.8 1767220.4 3046542.9 1964762.6 2421350.2 1861831.5 2962244.5 2191034.3 2613909.9 2169532.2 2003340.6 2343733.5 1485492.8 1710273.7 2461416.6 2586208 0 0 0 0 0 2876115.4 2141767 2821839.4 3027335 2530724.3 2897240.8 2883870.4 2541492.1 1577286.9 2347272.6 2537255.3 1690527.7 2780471 2298020.8 2538790.6 2329441.3 2102842.7 1699530.9 2771902.8 1886448.1 2407196.5 0 0 2104106.5 2055959.2 2445592.4 2607402.6 2560446.4 2785072.3 1696039.9 6329993.1 2233773.6 2339208.1 0 2028929.2 2044423.8 2694404.1 2498419.4 3452185.8 2655300.8 2478543 2924509.2 3877223.8 0 0 1309074.4 568.7746_58.1 - - - - - 568.7746 58.1 4 568.7883_288.9 1622263.1 0 0 0 0 0 0 0 1132809.8 0 0 0 0 0 0 1386855.7 0 0 0 0 0 0 0 0 0 882919.8 0 10161120.5 0 0 0 0 0 0 0 0 0 1217218.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 471448.6 1150543.4 0 0 0 0 841803.7 0 9951954.3 0 0 1035756.9 0 0 1568102.1 2114952 0 0 0 594775.1 516091.3 0 0 0 0 5210773.8 0 6738174.6 0 1841721.1 0 0 0 0 1155682.6 1452339.5 0 0 0 1010832.1 1261711.6 0 10244095.2 0 0 0 0 0 0 6958636.1 6683052.9 7994437.1 913487.9 2851814 838052.7 0 0 0 0 0 0 0 0 0 0 406022.4 0 0 0 0 0 886711.6 0 631799.6 0 3677194.3 0 0 0 0 0 0 0 0 1226087 0 0 0 2696557 0 0 0 0 0 0 0 1007901.3 0 0 0 0 0 0 0 0 0 808208.4 1165752.5 0 0 0 0 0 0 0 0 0 540431.2 0 0 0 1163921.5 0 0 1419764.3 0 1205656.8 0 0 0 5099347.8 0 0 0 0 0 0 0 0 7083932.4 0 0 0 0 0 0 0 0 0 0 0 0 0 1599096.1 0 0 0 0 0 0 0 0 0 0 970864 0 0 1837037.8 0 0 1888374.9 2361874.7 0 3754913.9 1774986.8 1843091.8 0 0 0 1736685.9 0 0 2227320.3 0 0 0 0 0 1583622.8 0 0 0 0 568.7883_288.9 - - - - - 568.7883 288.9 4 568.8931_65.8 17741376 16832543.3 19336389.4 20189475.1 23775526.2 17361674.5 21574079.8 23359785.4 20771336.4 24065452.3 21318933.9 24330932.7 21624839.1 20898872.8 21687910.2 18254097.6 20169471 21452854.3 23779198.8 20875033.9 24923200.2 18011925.4 19328893.6 20268201 18509473.2 20389683 18565224.2 17989194.5 22858569.4 16780394.4 23289216.3 17498198.2 19861376.6 24275181.7 20689036.3 24379279.9 21984848 20413965.9 23342091.1 24307880.9 19117729.3 23291413 20165064.8 18600520.4 30245371.7 21749718.2 22862886.2 21216594.5 18251486.9 20330428.3 19034700 18493672.1 20593863.8 19740441.5 23663015.6 21555164.2 23535445 24914444.9 21191838.5 25733920.3 19086699.7 19866964.3 20987741.8 22856722.6 20269171.4 23983100.4 15164264.9 22752957.3 22354923.9 23987393.9 22057332.6 20944729.8 22590286.4 20773206.5 20608145.2 18896062.2 20517564.7 28816159.8 23242060.3 22478162.5 16991766.8 24259402.3 24127027.3 19446437.8 21811615.5 19693899.6 20278732.4 20823281.4 19718356.5 18817287.7 19585266.9 19342489.1 18610541.6 17473918.7 18181761.6 25036269.8 22255250.3 19466783.4 18389464 16816168.3 18924428.4 17661725.8 17723418.3 20698556.3 18418589.1 22843309.8 22115878.3 23920609.1 21143505.6 23973023.9 19213357.1 20668747.1 26239323.9 21131298.8 19997532.8 24963275.4 21124982.1 23497695.4 22109089.3 20911568.2 18306424.9 24434456.3 21318950.7 19290498.7 20667447.5 21119524.2 14955977.3 24804331.4 20976349 23371808.1 21871800.7 20862835 21453675.9 22397997.6 21449117.1 23395882.8 22504829.2 11195704.3 22616643.7 20614724.3 22255381.4 24831059.3 19449072 22013194.1 23573015.9 24972574 19694299.7 17734555.5 20430197.6 17037211.4 17734807.4 15461223.4 22119144.1 21457373.3 17108602.8 19775441.8 18470548 23450589.8 22778623.2 20846069.2 22305022.4 19648818.7 20040780.4 21521012.4 20521459.5 25538585.1 20771822.3 22724693.6 22519846.4 19927364.9 19998104.5 22400501.1 23849889.3 18888198.7 18004881.3 23053364.4 20747567 24701181 24389600 23550377.9 20797377.3 24799776.6 21648375.7 18722757.4 22864518.3 21829868.8 20230240.2 22652208.2 23297173.9 20136698.9 22526418.2 22343229.9 24539956.8 22747829.9 22799588.7 23983447.9 19428094.1 11619462 18003032.2 18345724.7 17920081 17459763 23706354.5 20439290.4 23189235.5 24865140.4 21737083.4 21612335.3 25158264.5 21093424.3 21958957 21204929.3 20042184.6 22228931.9 21551648.6 21306027.7 24368788.7 24529693.5 21324556.9 21966126.6 23821979 19248645.3 18454649.5 19725110.2 19116963.6 25308224.1 21623046.2 23036413.8 22340295.3 23214823.4 25206756.8 20706457.2 22619614.8 20846919.7 10464568.4 22292713.9 23249806.6 24224370.8 21581622.5 18165621.4 20294921.9 20737718.4 22317572.9 18361934.6 17660301.5 17773615.2 18907609.1 568.8931_65.8 - - - - - 568.8931 65.8 4 568.9621_65.2 0 0 0 0 0 1518649.3 0 0 3433476.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1679019.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1763374.6 0 0 0 0 0 668784.5 0 0 6529389.8 0 0 0 6234747.4 0 1198276.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1481828.9 1055209.8 0 0 1257670.9 0 0 0 0 0 0 0 0 0 1783995.9 0 0 0 0 0 0 0 0 612701.3 0 0 6764844.1 2030148.5 0 0 0 0 0 2099612.8 0 0 3000447.7 0 0 2078913.8 0 5772349.2 0 0 667752.7 0 0 0 0 0 0 0 0 0 0 1952883.7 0 0 0 2518333.9 3074571.8 0 2810258.2 1900787.9 0 0 0 0 0 2173647.1 0 0 0 0 998980 0 992578.3 0 0 0 0 0 0 0 982471.6 0 1954322.3 2074161.7 0 2061382 0 0 0 0 0 0 9559936 0 0 0 0 0 0 0 0 0 0 0 0 3014764.8 0 3117727.6 0 2471530.6 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 1736390.1 0 0 0 568.9621_65.2 C18931 Pyridinitril 2M+Na Unique NA 568.9621 65.2 4 569.031_61.1 12589349.5 0 0 0 10682957.7 11302327.6 5366158.8 3547064.8 8746980.1 8277145.4 4349574.4 4266288.7 8467708.3 6778514.2 4296253.9 6757087.9 8706680.8 9800768.9 8183515.9 6471544.5 7892661.6 5982714.7 6249505.5 6131165.6 12043568.7 0 0 3276786.6 9343586.3 14817406.5 7277286.3 11619635.7 8826203.3 4952552.5 9659877.9 5682787.2 8955176.7 9029257.6 3838705.8 8978600.6 18826349.2 9736406.6 11739916.3 10939410.4 7908055.4 8324193.3 10851802.7 13979937.8 0 0 2022136.8 0 0 0 7978461.8 14756197.9 6920129.7 5990155.8 11227187.3 5643641.7 12159121.4 8845694.3 6928989.1 4268174.9 6406172.5 12778260.3 15703356.3 5203421.2 15580191.7 10548170.4 10487439.1 8153618 10541002.9 9986746 0 0 8774626.9 7231030.7 8236159.8 8341384.7 8569280.4 4557241 17495199.6 4986295.1 7194892.2 6029330 7976693.5 6117973.6 6883255.6 5149000.8 6988263.3 8227926.2 4585658.1 12111109.5 12723708.6 5205579.2 5290036.8 0 0 0 0 0 0 4387371.7 8819779.5 5234219.1 10012599.4 7667491.3 14517040.5 11605260.4 8553825.5 6621701.3 8853248.7 7228031.4 12208527.6 7165890.3 8296323.7 5801013.8 6851217.4 9081516.4 7925213.4 8020712.1 10451757.7 0 9878844 8686389.9 15758889.2 6445234.2 5746590.6 5916021.8 5824471.7 7964808.8 10201438.4 9131457.7 9593642.4 0 5099159.3 23092693.1 5496868.6 10375313.3 7381796.2 8822834.8 5378699.2 6748396.8 8432457.4 8173758.1 3197160.8 3648313 0 0 0 0 4640870 4529681.1 16935681.2 4445648.7 12785149.5 4733139.9 6254571.1 14287701.9 11210004.9 13129113.8 8175514.3 9608399.1 13202902.3 11401648.7 10870889.4 7321156.3 4093976.7 6181301.2 6745645.3 6458460.7 6240958.4 0 0 9738622.2 12020727.1 7224686.5 6948634.2 11256838 13264783.5 6997319.3 6378015.1 11104497.1 3943953.3 7880077.7 4300890.4 7897541 4746829.1 9636156.5 6553213.4 5631312.7 8182469.8 3613538.5 8288283.5 5709548.5 0 0 0 0 0 0 8034399.2 7107473.6 5540413.6 4225698 7288846.3 6391828.2 4933134.8 15618402.5 8749779.8 10246285 9917911.9 6302104.5 9458563.4 8479061 7695224.6 5562223.4 7692634.8 10104245.7 11868148.1 11663394.3 0 0 8850752 8365914.4 10696990.8 4250936.5 4348655.1 9610817.4 8906384.2 2864855 6468001.3 6730142.9 0 8903199.1 8370952.8 3070174.6 8754781.7 15002591.6 6270284 13413169.4 6337317.9 0 0 0 9128718 569.031_61.1 C03028;C11122;C13740;C13741 Thiamin triphosphate;Thiamine triphosphate;DTP;(24-Dichlorophenyl)(5-hydroxy-13-dimethyl-1H-pyrazol-4-yl)methanone;4-(24-Dichlorobenzoyl)-13-dimethyl-5-hydroxypyrazole;alphabeta-Methylene ATP;betagamma-Methylene ATP;AMP-PCP M+ACN+Na;2M+H;M+ACN+Na;M+ACN+Na Multiple InChIKey=IWLROWZYZPNOFC-UHFFFAOYSA-O;NA;NA;NA 569.031 61.1 4;4;4;4 569.0369_288.2 0 0 0 0 1013850.8 0 0 0 0 904257.3 0 0 440853 0 0 0 0 491044.3 0 0 0 0 1003247.5 0 0 0 0 4168232.8 0 348151.7 0 879220.9 0 415688.1 0 0 0 0 0 0 385618.6 304400.3 0 0 687070 1009732.2 1253164.8 0 0 0 0 0 0 0 0 567787.7 0 817852.8 0 0 0 0 3495597.8 0 0 0 0 975303.9 0 1322464.3 0 0 0 0 0 0 167781.7 0 0 1405509.4 0 2749465.6 0 940346.5 0 0 0 0 588302.2 807018.3 0 526273 0 0 0 0 2550791 0 0 0 0 0 0 3208963.3 1793097.9 3334602.6 0 0 0 0 0 0 0 404846.4 0 0 896221.8 212991 0 712261.1 0 71441.5 624819.2 0 0 874029.8 0 0 0 1480721.3 0 456853.9 84531.7 0 0 0 0 0 1181414 189631 484547.6 315124.1 1902187.4 900591.1 377782.4 917743.7 0 0 0 0 0 0 0 0 496378.1 0 0 0 1657580.8 311641.1 917048.3 0 950869.5 111531.1 76543 242420.5 0 0 470857.1 0 0 0 669654.5 0 0 0 600858.6 0 1146052.8 0 0 0 685211.6 559536.3 1539441.4 0 0 0 698031.2 0 745712.8 0 0 2519887.5 0 0 0 0 0 0 0 0 412039.1 0 0 0 0 209159.1 1402459.3 0 1827150.3 1171290.5 0 0 0 0 436690.3 0 1256549.1 0 0 1282468.1 0 0 1400815.6 1256707.9 727678.4 1622990.7 1769584.6 1996034.9 0 818667.7 217111.7 1056284.3 0 339375.3 0 0 0 0 0 0 1279952.2 0 0 514824.5 1239843.5 569.0369_288.2 C13740;C13741;C18963 alphabeta-Methylene ATP;betagamma-Methylene ATP;AMP-PCP;Amidithion M+ACN+Na;M+ACN+Na;2M+Na Multiple NA;NA;NA 569.0369 288.2 4;4;4 569.2295_24.2 1289048.3 0 0 0 0 0 0 579844.3 311686.2 0 0 0 0 461362.5 0 0 2830126.3 0 0 408026.1 0 0 478802.8 0 607166.4 0 0 508905.3 1409223.5 699009.9 0 585970.9 0 0 1032624.2 0 325853.2 260618.7 890265.2 0 0 0 0 0 0 0 0 0 0 0 0 418636.6 0 0 1250578.8 246018.6 0 285187.3 0 720617.2 204316.4 438317.7 622253.1 0 207351.7 0 546177.6 0 480393.3 2754439.4 648863.6 0 406568.4 0 0 0 0 0 624798.9 0 0 0 0 0 0 919713.4 863817.9 1291015.5 890728.4 936147.4 309185.4 203711.2 485044 0 63010.4 1264220.1 0 0 0 446856.1 0 1606268.9 0 878490.2 0 0 0 0 0 142635 412512.9 0 643420.8 372733.8 0 538117.3 0 0 0 289579.5 0 0 0 0 0 0 0 1201222.7 0 0 0 0 0 0 2668954.2 0 594886.7 0 0 0 678825.6 0 748275.2 0 0 946123.5 0 0 0 2436319.9 0 0 64273.7 660841.3 1409637.3 1038795.4 0 964822.2 886513.6 529735.7 0 606934.5 1122970.3 0 378188.4 0 0 587769.3 180424.8 483537.3 0 0 632680.9 0 0 0 0 0 0 857225.1 622134.7 254791.9 490468.1 0 246750.8 413961.5 1635123 0 619454.1 477782.2 0 590989.1 0 0 0 120160.9 0 0 0 0 0 0 0 0 804776.9 0 0 988696.4 0 0 567135.1 0 0 1542285.6 0 0 0 0 995624.9 174071.8 542971.6 0 0 0 0 0 0 0 0 0 0 0 0 400334.8 0 0 538703.7 0 10434 0 1174043.5 0 750349.6 0 0 0 0 569.2295_24.2 C01677;C12099 Coformycin;Asukamycin 2M+H;M+Na Multiple NA;NA 569.2295 24.2 4;4 569.3427_39.2 23920948.3 21210103.1 31584544 32924073.7 14892384.4 24323004.1 15459641.9 32905813 14320868.7 34558322.2 18643714.5 16224949.9 25884009.5 26309637.6 23227707.3 33628857.8 18152021.6 16389977.4 15456675.4 27024413.2 13627513 26172578.7 11707946.2 16525651.6 20772328.4 35396254.2 36239693.8 21742383 22148126.5 19886781.5 16956151.4 30737577.1 16127191.8 13609390.1 28194302.1 10961441.4 25396256.5 14208002.4 22711879.7 27776519.8 21866814.7 22816273.2 20313232.1 30470417.3 29674402.4 18615679.7 37545900.1 15099080.7 26638179.3 34140143.3 24564752.6 20769534.5 29512858.4 30282364.6 51006943.4 17615184.9 12432981.4 18354422.1 19496805.1 21230655.6 23683557.1 14501633.1 23962025.3 26334464.2 18446631 20349170.1 22834551.7 11116816.8 13311930.1 19244820.7 11221502.7 22469134.2 17755225.9 21477827 26424455.8 31157233 17276350 18935959 21361325.6 18747630.8 27926010.4 26026451 28197995 13432071.8 19682033.6 27289474.2 30357574.9 33507251.7 27385543.8 19245783.7 26197704.5 27490332.5 21922737.1 24493136.6 16163191.1 19828835.9 36191299.9 29588904 30732935.5 21267988.6 21579237.1 29345953.3 28481869.6 29342744 20875307.7 23414852.3 16418627 18483229.7 14777202.9 18862318.8 20298669.9 33655720 18087261.3 25296819.1 20274323.8 30656614.9 32453565.8 17603124.1 20877797.6 19386879.6 25369810.5 24429852.6 21830194.6 30453886.4 25936514.4 38349364.2 51320756 15265706 18706760.9 20542361 11622403 23409454.7 24767434.9 34349770.6 13161968.7 13822163.7 11739162.4 33704812.8 17186059.7 17549917.9 19659968.7 24621350.6 23919216.5 19312544.1 25404662.9 24531191.6 28827725.8 28128023.2 20486319.1 21907881.7 31422612.6 29670264.7 27626819.8 26429740.2 17041959.9 19402811.3 21971486.2 18034982.3 16996476.1 23261835.8 16280917 18763929.3 18020824.5 14217915.4 38902006.9 31085042.5 15363635.1 19314503.9 25463286.7 19376409.9 11610165.3 27050230 14994939.6 29651691.8 29961700.5 35363125.7 16323967.1 32403517.2 30513542.5 24428721.2 15958875.9 22425115 14091363.3 39842172.7 24557971.6 27623280.7 37180818.6 22763279.6 23924521.7 23020134 12167934 14823805.7 15230541.4 14485668.9 28664017.2 24062276.8 26972069 32419487.9 22432586.1 20234352.5 28289906.8 27216493.7 39288928.9 20998266 30875958.5 37503222.8 19060561 14355100.8 22775682.2 13539546 12448478.5 15800310.6 31096187.7 15936207 15891252.2 27253503.1 19165673 13976439.1 30792198.3 27613973.8 36209299.4 16503228.6 28304451.1 28418904.5 21482482 19877414.8 17554082.5 14926280.6 19288248.2 26507988.7 15203500.1 30376630.8 35215864.8 17823555.4 34896190.2 36322403.7 28838575.2 19990880.2 16398620.8 21041094.4 16169277.5 14649366.5 32806461.7 26475368.5 26305318.5 20895424.6 25935042.9 569.3427_39.2 C20596 Penitrem D M_[+2] Unique NA 569.3427 39.2 2 569.3812_31.6 0 0 0 0 8132551.9 10125692.3 4413702 15129684.9 6445612.6 18414087.6 8893299.9 8606946.3 6473347.6 11141751.1 6466690.1 8150891.6 0 10999310.5 6659263.9 11022900.7 5536006.8 16352266.1 7128170.2 9745192.2 9969333.5 0 0 0 10868458.1 17464547 4367681.7 11889681.1 8700750.1 5295846.4 14754203.3 0 10330695.5 1834230.7 6261871.4 19182956.6 4989867.2 12759329 13264681.9 11432495.2 14481770.4 8965067.4 21884569.1 5565502.1 0 0 0 0 0 0 10196023.8 14594646.6 9151215.3 3402359.3 8477067.3 3080669.8 8891070.3 5226834.2 13208885.7 18152486.1 12309465.5 3373234 17179962.9 7333448.7 8449102.1 12674024.4 5726375.6 3327814.1 3478626.4 9167413.2 8264743.5 0 2409436.8 4138366.4 9918788.1 15589294.1 11426172.2 13721002.6 22427467.7 2180747.8 9388504 15565215.3 9298110 21066719.2 6724477.2 10879528.3 6882807.8 10507124.7 6026400 9233363.7 10637113.4 3037456.4 15984296.9 6047240.7 0 3929673 0 0 0 0 13288425.4 5194776.2 4065277.4 4194271.4 8471092.2 13860079.5 9249814.1 11132144 9998799.7 4039961.2 10104660.5 11642166.5 15812611.8 4848793.5 12658513.8 9630473.1 11039066.1 10896827 13184512 544651.6 16231827.6 13015360.7 593305.4 9412897.8 11128304.9 554246.7 3436940.1 796421.7 7577896 16066676.4 585800 7128750.1 8210652.1 13811593.3 10293611.5 6071577 12947215.8 11733519.6 8342972.8 3739375 17788012.4 19885661.7 0 0 0 0 0 0 0 13722504.9 0 9721385.2 17190410.6 1868533.1 6312299.6 11233307.1 6183992.2 6691064.6 4046523.7 5248862.8 11188890.2 18097132.8 6935217.9 2163855.9 6041517.5 8568171.8 5600438.8 13104159.4 3869809.8 0 0 14074685.2 2026248.5 12847669.9 15862106.7 12953593.3 13313818.5 12018002 8607297.5 16896059.4 2219947.6 4634023.7 13841007.1 19144861.7 13762407.7 8339445 2324662.4 6977685.3 18447428.1 14060946.7 10272086.2 14978557.5 0 0 0 0 0 0 0 11880358.8 14620672.8 15151166.6 8643299.3 6484880.6 6950999.7 5752103.2 5107874.6 5913764.3 23283664 3687414.5 7350120.2 15555392.2 2196434.4 3508861.9 17382891 6215205.7 16094827.6 6498397 0 0 12479429 8384428.2 9118767 3416484.9 7758392.8 17308563.8 5221921.7 7241790.2 18018384.1 8465710.1 1918747.6 15842960.5 12443164 0 5562304.2 6425249.8 6166637 5858377.6 14281267.8 0 0 0 0 569.3812_31.6 C08632;C08953;C08957;C15755 Papyriferic acid;Hederagenin 3-O-arabinoside;Cauloside A;Ilexolide A;Dihydropicromycin M+H-2H2O;M+H-2H2O;M+H-H2O;M+ACN+H Multiple NA;NA;NA;NA 569.3812 31.6 4;4;4;4 569.3857_18.1 0 0 0 0 0 0 0 0 0 0 0 365843.2 0 0 0 0 0 0 0 258566 0 0 0 0 0 18250.6 0 0 0 0 0 0 0 0 0 0 0 258231 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160454.4 0 0 0 0 0 0 0 0 0 204709.5 0 0 0 0 111126.1 0 0 0 0 0 0 0 0 0 428451.6 0 0 1159194.6 0 0 0 0 0 0 0 0 0 0 0 95223 326387.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26241.2 0 0 0 0 0 4851.1 484762.4 0 0 0 0 0 0 0 0 0 0 713468.1 318397.2 405347.5 0 204234.3 0 0 0 0 0 0 0 0 0 0 0 0 117799.9 0 20089.4 173487.5 0 98927.2 523351.6 0 242748.9 442658.3 0 0 234862.5 754939.3 6911.2 277856.8 301614.6 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 48243.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292280.3 0 0 0 0 0 0 0 134569.1 0 0 0 479284.1 462827.3 0 0 0 0 0 148796.1 66413.2 0 0 0 0 0 0 0 0 0 0 0 569.3857_18.1 C08632;C08953;C08957 Papyriferic acid;Hederagenin 3-O-arabinoside;Cauloside A;Ilexolide A M+H-2H2O;M+H-2H2O;M+H-H2O Multiple NA;NA;NA 569.3857 18.1 4;4;4 569.4338_26.1 9089707.4 5506423.3 0 0 11025270.2 11107312.4 16793893.3 10978930.8 16121897.7 3491242.2 7484976.2 12704986.4 8914182.6 8953991.2 10876450.2 9856079.3 10555378.6 10024022.5 8436447 16474291.9 18296275.5 10916331.4 15674932.6 5548609.6 15299494.7 3626458.8 0 6194318.9 11384318.7 8730874.5 11979296.4 11723577.7 7360065.1 22238696.2 11420727.3 5660445.6 8361327.4 12363244.2 15751677.7 14619307.7 13093290.1 20523974.6 15583096.3 18630955.5 7566505.8 19869834 19343890.1 20765345.5 0 3672812.3 10443784.9 5607732.7 651707.2 0 8585177 6938962.7 12747773.2 9055520.6 7968713.1 9705483 14632752.9 10829598.8 7541507.5 10223446 16129468.7 15633128.7 11457102.3 10760343.9 13377708 12385547.3 9869334 8802547.8 11508640.4 14437407 2973705.3 3907502 5983684.4 11554780.2 16158970.5 12189934.9 11850387.9 9254231.5 8408314.8 21991937.5 16273239 18352597.2 19646340.3 8771057.9 14749261 12319322.4 15202673.5 18647923.4 16260450 15045974.1 23019529.6 16179271.3 16809994.1 9070840.7 4475945.3 7664366.9 3847710.3 0 0 9758363.2 13752487.3 13151959.6 10842639.4 15927928.4 20902285.3 15149221.7 14145984.8 12492411.7 17881799 17278248.9 16382651.4 11441615.5 13478858 9882883.1 19217371 17651703.4 4064111.2 14337951.9 14881360.9 556209.9 11076984.2 19462217.4 13969955.9 11353686.9 12675781.3 12627107 12173780.8 15840591.3 12182011.2 10630288.8 12651005.8 7639621.7 6034159.7 0 14945602.8 23579902 9752364.2 11749390.7 2470276.7 9011803.7 13254610.3 8844002.4 0 0 4144805.2 5750039.1 0 10719237 3921835 8372156.8 7590791.5 10568411.4 13233123.9 9139559 7810444.5 8425508.5 12156021.4 5819303.5 4073353.5 14735594.5 14375784.5 22624556.5 11487539.4 12937958.7 8924369.7 15742874.2 19269582.7 8811725.3 11654228.8 0 0 6854595.1 6888241.7 7313943 17286109.5 9491089.6 8853311.2 23637771.9 9667786.1 12691989.5 11408559.5 9525725.1 21092046.6 14457837 14152237 19540282.2 7302266.1 8605285.1 10011676 16500979.5 18236028.9 10193955.3 0 0 8131253 6002731.1 8079482.3 0 10045303.5 9230382.4 11696683.2 10731593.9 11790842 12173123.1 14216393.8 7509805.7 8181090.4 9074372.5 17129369.8 5558096.1 14970990 14299404.6 19417009.3 8369693.8 10374839 13310270.8 15951344.9 13191466.6 0 1352624.7 10041570.7 19246713.2 21190535.2 14543375.9 9424310.8 12329201.1 9302397.7 16399501.7 12512922 9057522.5 0 14992599.2 13090243.5 29671189.8 7695285.5 14577080.9 7191644 8235753.1 11898513.2 0 0 6657908.9 8050467.7 569.4338_26.1 C06098;C08599;C08601;C15933;C16270 Zeaxanthin;Lactucaxanthin;Lutein;Xanthophyll;Deoxymyxol;Rhodopinal M+H;M+H;M+H;M+H;M+H Multiple InChIKey=JKQXZKUSFCKOGQ-QAYBQHTQSA-N;NA;InChIKey=KBPHJBAIARWVSC-RTIVXWJOSA-N;NA;NA 569.4338 26.1 3;3;3;3;3 569.4777_25.9 0 0 0 0 829075.4 5587418.7 1509999.3 0 4548788.4 9305936.7 3871566.3 5379690.4 0 0 3743485.8 0 0 3251042.5 4768835.3 0 3050563.3 3134369.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 957523.8 17143813.1 0 0 6095853.6 5667176.4 0 0 0 0 17416602.9 0 0 0 0 0 0 0 0 0 0 0 4205519.2 0 0 0 0 0 4141439.4 4259697.1 2877863.7 0 0 0 0 0 0 0 0 0 0 0 0 0 2182353 0 0 3822875.4 0 0 0 0 0 0 0 0 0 0 4195312.7 0 0 0 0 0 0 0 0 4137778.6 0 0 0 6380660.7 1773094.1 0 0 0 0 0 0 0 0 0 7494747.4 749122.5 5505919.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5331403.4 0 965804.5 0 1363899.3 0 0 0 0 0 0 0 0 0 4285637 0 0 0 0 4231436.7 4665578.2 2389814.6 3648065.7 2665789 2102137.3 3193703.4 0 0 0 0 18199268.1 0 0 1748795.8 0 0 0 0 0 0 0 0 24485472.9 0 0 0 0 0 0 0 0 0 3270057.1 0 5203277.1 0 2506274.7 0 0 0 0 0 0 0 0 11109863.5 6632524.7 0 0 0 0 0 0 3052649.1 0 0 0 0 586840.5 0 539963.8 7268970.8 0 0 0 0 12325194.2 0 0 0 0 2609113.8 910116.8 0 0 0 0 0 0 0 0 3096161 0 0 0 0 0 0 0 569.4777_25.9 C15887;C15902;C18726 34-Dihydrorhodovibrin;Hydroxyspheroidene;Fenpropidin M+H-H2O;M+H-H2O;2M+Na Multiple NA;NA;NA 569.4777 25.9 4;4;4 569.7568_54.7 1112358.7 2380172.9 595292.8 0 2872134.7 3002704.6 1631105 2281764.3 3234181.6 2654878.6 2138092.2 2292403.3 1807955.2 3216444.5 1466605.8 1614180.9 2236835.3 3008461.3 2765095.8 2759904.1 2148537.5 2692542.5 2025616.8 2320963.8 1678123 0 2185141.1 1641568.5 3048815.9 3023001.5 2575394.6 3106752.7 1014553.5 1639022.3 4172440.1 1829187.9 2172380.1 1373327.7 2246835 2558526 882989.6 3136130.7 1931917.6 2279425.4 2171893.8 2410477.7 1759773.5 2043265 773724.1 597060 1392708.7 825349.1 1101371.6 1458180.1 2592588.3 2320735 2646184.3 2512564.7 2627234.2 2671658 3456545.6 4233194.6 2308997.6 2635049 3780500.7 2583433.1 2264077.7 2154860.1 3071181.3 2144703.3 3485197.4 1550904.5 2200751.2 1881818.4 686429.8 435612.7 1418271.2 2632762.4 1523632.5 2646068.7 1608360.5 2602672.1 3029184.2 1792707.2 2131164.6 2589068.8 2336958 2448240.1 2370047 1885820.2 2557270.6 1602385.5 1360201.5 1357226.8 2245110.8 1815432 1800176.1 0 1402155 1281332.6 1646417.7 895099 1684285 2092663.7 1690168.6 1176797.2 2517148.5 2186807.7 1971429 2468612 2462979.3 2344823.7 2675043.8 2168939 2159324.5 1830725.5 2000537.4 2147109.8 2115958.8 1680135 2142996.1 2612440 2414768.2 0 2368555.6 2074947.1 3573365.8 2078118.7 2065918.3 2288468 2273546.2 1534011.4 2315300.9 2352036.2 1884476.4 1279387 2020357.1 0 1344017.1 1165489.5 2309646.4 2087406.3 2353205.2 1863969.4 2043122.4 2660341.7 6329193.9 3248178.6 0 0 0 436524.5 2644346.8 2565132.5 1801159.9 2702185.5 1528226.1 1819136.2 1766135.2 2517892.6 2365211.3 3086625 1379828.5 1849715.3 3239036.6 3493670.6 1075865.1 1739959.7 2193378 1150527.3 2253153.8 1721523.5 2163882 604652.3 0 1985737 2202156.1 2557331.5 2655403.1 1884137.8 3381355 2281008.5 1500928 1647234.2 2415495.5 2588575.2 2367690.2 1672564.4 2681485.5 2259606.1 1872850.4 2069517.7 2374901.3 3564393 3285075.8 2582682.7 0 0 1844522.2 1167217.1 0 0 2001286.9 2921611.1 2741783.9 3188386 2346963.2 2717111.3 2033593.7 1608925.4 1310024 2498809.3 2070258.3 2584287.4 2856084.8 1133158.7 2545572.5 1842509.4 2099511 2910211.8 1052576.7 2847445 1080242.5 0 1968421 3040237.2 2383660.2 2485877 1754394.4 2446489.3 2318216.4 1230528.2 2234475.8 1656140.4 0 949517.1 0 3020911.3 1220644.2 2110170.5 2900081.4 3371735.8 805765.8 0 3412359 1284255.8 1122549 569.7568_54.7 - - - - - 569.7568 54.7 4 570.0256_61.2 2411254.6 0 0 0 637809.2 1759472.3 0 0 0 3398705.7 0 0 0 0 0 2376630 0 0 0 0 0 0 0 0 3340890.6 0 0 0 0 1785552 0 1920770.8 0 0 0 0 0 0 0 0 2997226.4 0 1985841.9 1299719.9 0 0 3203192.8 3267719.5 0 0 0 0 0 0 1224163.1 1549313.5 0 1907089.3 1342326.8 0 2945493.8 0 1121616.5 0 0 2932037.7 2947703.8 0 2257450.7 2928243.2 1709567.6 0 0 2899804.7 0 0 1621140 1615602.9 3733095.4 3886077.8 1492487.5 0 2989984.1 0 0 0 2060467.7 0 0 0 0 1559325.8 0 5099815.4 2257219.5 0 0 0 0 0 0 0 0 0 2268682.2 0 3809038.4 0 2395590.6 4518340 0 0 0 0 1197548.6 0 0 0 0 0 0 0 0 0 1566610.6 2250633.2 0 0 0 0 0 0 2114601.1 0 2113627.3 0 0 0 0 3823130 0 2062731.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1890815.3 0 0 2587165.1 0 2733796.9 0 0 2418534.2 2935844.4 0 0 0 0 0 1457479.7 0 0 0 0 2150927 0 0 0 5167197 0 0 0 0 0 0 0 0 1978108.1 0 0 0 0 0 0 0 0 0 0 0 0 1479062.2 0 0 0 0 0 0 1923447.2 1594715.8 0 0 0 2929772.3 0 0 0 2273834.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1331004.5 0 0 0 2275549.8 0 0 0 0 0 0 1963765.4 570.0256_61.2 - - - - - 570.0256 61.2 4 570.3556_39 26549847 28829188.7 39216135.8 42019017.4 21873173.5 23937379.1 18885116 36159548 31865228.5 28257273 10705764.3 33160498.5 25795008.9 42036534.9 14281695.3 29050146.2 18649495.8 26466996.9 49737908 35331582.1 20989070.2 26484381.1 19827964.1 24341819.9 35750668.1 43811273.5 42638059.9 36240574.6 24475734.5 10245135.4 20578281.3 42331272.2 28324720.9 17540684.3 50357221.5 28150682.4 27958411.2 32201891.8 27145448.9 40914010.9 31306512.6 42148870 16888884.7 36716390.1 29158395 23136263.7 31100290 28595899.8 42760252.3 37847357 32853538 29983851.6 36392883.4 36326922.1 40535847.1 20680289.4 29802627 35330360.9 15301517.1 21386638.8 51365185.7 25007665.9 20690281.2 38509040.2 51729536 23162792.3 34437380.1 19908706.7 15389675.8 17646869 25901802.6 30660063 19057813.8 19785385.9 38153236.4 38592945 26058126.4 19956788.6 27776965.7 21881393.3 42273056.9 18847442 42710236.6 16093041.7 42307804.8 32476108.9 37224886.8 42984973.3 27804636.9 17409790 37825412.2 42905356.7 33438885.5 20270860.5 16975841.1 30730547.4 30931544.4 34256492.3 38101716.6 31526908.5 31444970.7 37561253.4 36293178.9 28120363.1 29730116.9 20850955.2 18881132.2 33309696 25163014.6 28041726.5 21306128.2 44058242.7 19275697.4 29634066.5 27451467 34575829.7 29498930.7 26197119.4 36463180.2 20420532.1 36624465.7 31061658 26005096.2 36094673.5 14935820.9 40717881.2 47470624.4 21320313.4 25917980.9 36286192.1 17489853.3 36911416.7 23239201.9 61654237.6 17816696.7 32362574.8 18352155.5 16931757.6 24161827.8 26312655.1 35717192.9 46851875.8 45383376.6 23436518.1 37610486.7 38177569.2 38930074.6 37769501.9 27605977.8 32353748.9 43869548.1 40345309.1 18230137.2 27875228.4 18531859.2 35716804.7 31289168.5 23762226.9 23752546.7 44045197.4 27453080.1 27821291.5 21757927 17268729 42229406.2 42776683.9 21473046 17735413.4 31139278 28758651 16399942.5 20510385.6 24030726.9 40461506.4 42981478.7 29321009.6 19634235.7 40440779.4 31768234.3 29554341.2 25323652.2 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2589919.6 1807945.9 1704462.6 1672913.1 1705685.4 1378126.1 2027341.3 1075827 2568292.5 1915589.5 2033151 1881681.2 1977402 1521633.6 2625528.6 1756871.2 2505851.4 2143656 2196782.9 1571693.3 2041228.7 1635164.9 1940629.9 2707541.4 2179223.5 1703730.5 2107683.4 1638665.6 2179759.8 2126098.3 1910632.9 3414938.2 0 0 0 936169.7 3443061.4 1582206.8 2304021.2 2049558.2 1767474 2065261.5 1151730.6 2395234.9 2817235.4 1998425.2 2059619.2 1849391.3 1536539.8 1830533.5 2530023.1 2449904 2365544.9 2281858.5 2550657.5 1885585.5 518469.1 1687974.7 1240416.5 3305571.8 2497199.5 2556943 2032005.1 2751455.9 1563403.9 2221992.9 2531107 1261509.8 3172162 2923989.9 0 2310436.4 1483178.3 2137665.4 1839576.8 2047939.6 1768128.8 1841224.9 3702359.3 2858430.8 0 0 0 1813218.5 680877.7 2454307.2 2474581.1 3515685.6 3130339.7 1811218.9 2228535.7 1044811.7 1536469.4 1813657 1688673.9 1892146.8 1738675.9 1999918.8 2145544.4 1767098.6 1668865.3 2823225 2503605.1 2546620.6 2320492.5 2199011.3 5220514.3 1795364.8 1933875.7 1788243.1 2515507.8 1648859.5 1730172 2101083.3 2118567.9 3256947.2 1836076.3 1977984.4 1695456 2633398.8 2445602.5 2283737.2 1988233.2 2333699.1 2248071.7 1257644.3 2062804.5 2933335 2151064.1 1971720.8 1265202.9 0 0 1065783.2 948548.6 2289397 2800311.5 3130332.1 2683742.6 3046283 2913747.8 2920537.9 1927977.3 2871388.7 2458270.6 2178789.5 2557551.8 2108262.3 2603718.7 2172134.5 1927801.3 1477079.6 3092233.3 1098291.1 2209920.3 0 0 2424477.6 1693282.9 2214295.3 2638245.9 2285635.6 1499020.5 1001896.9 1116210 2242511 2195878 0 2001229.6 2075722.3 2829265 2260972.4 1861687.3 2722159.7 2286527.5 1916699.5 973768 894729.1 0 692907.3 570.7716_58.3 - - - - - 570.7716 58.3 4 570.9911_65 0 4262628.8 4012836.4 4504361.1 0 0 0 5233267.5 0 0 0 2996315.8 0 3679737.3 0 0 0 0 0 3772013.3 12025676.6 0 0 0 4396112 4836487.4 4749616.4 8694360.7 0 0 3328507.1 0 0 4593268.6 0 4291038.9 0 0 0 3928347.7 0 0 0 0 7179110.8 0 0 3384092.3 0 3753558 7333108.4 6891845.4 5476736 6413133.7 4802043.5 0 0 0 3376463.1 3421382.5 0 0 0 0 0 3418719.5 0 4387060.1 0 0 0 7571604.7 0 0 4994448.8 5267242.4 0 0 0 0 0 0 0 0 0 8799071.7 0 0 0 0 0 4484958.5 9403506.7 0 0 0 0 0 3396992.5 2974113.5 2727630.8 3744181.7 3910942.5 0 4630678.5 0 0 0 8996512.7 0 0 0 4050001.2 0 2290490.6 7090253.2 0 4906698.2 10483112.1 6940495.8 3199292.7 0 0 3715736.2 0 0 0 7207459.2 0 7668716.8 7960703.9 0 0 0 3464079.2 0 4885385.6 0 0 0 0 0 0 0 0 4814820 6698961.6 6806225.5 6089908.9 5388781.9 8127188.5 2796189.9 5905306.3 0 2490854.6 0 3308541.2 7649988.6 6000594.7 0 10011495.7 0 0 4181371.8 0 0 0 0 6933454.9 0 2177880.7 4984757.7 4985651.3 5447401.3 1965920.5 0 0 8313758.1 4011618.2 0 0 0 0 0 0 0 0 5487192 8364172.1 0 6594103.3 5247046.6 0 0 9249132 0 5795289.6 6154035 2383149.4 5182869.3 3963293.6 4262196.4 0 0 0 5670691.8 0 0 8385740.2 0 0 0 0 0 0 11363943.6 0 0 4377497.2 0 0 0 5190327.9 4598601.3 0 0 0 0 8304509.3 0 0 6377418.4 0 0 0 0 0 0 0 0 2828119.5 3293316 0 0 0 4501056.8 0 570.9911_65 C03126;C18431 L-Iduronate 2-sulfate;Iodosulfuron-methyl-sodium;Iodosulfuron-methyl sodium salt 2M+Na;M+ACN+H Multiple NA;NA 570.9911 65 4;4 571.0281_61.7 16728193.5 0 0 0 14151628.3 13355532.5 5424250 4007462.5 9214845.3 7613669.4 7988041.4 7084742.8 10141424.2 8094587.5 5994125.7 8637150 11323122 10549397.4 9877150.9 6446221.6 9283581.5 8487771.3 8673786.4 11449957.4 12857697.8 0 0 0 12309976.1 17266302.6 9260058.9 11923980.3 9684222.2 4215815.3 12429370.7 7180670.4 10194208.5 9501274.6 6732095 10225681 20081612.2 11157617.8 13953600.6 13066413.6 7757360.7 9429551.7 14551713.4 16683622.1 0 0 0 0 0 0 9271600.4 17431512.2 11639949.4 9013610.3 11723838.5 6365290.9 14175412.1 9224410 9760208.5 8546023.7 7999969.6 13004188.6 16985115.7 5193358.5 18565551.6 8890189.2 12363654.5 0 12787273.4 14138296.4 0 0 12141541 10351670.5 10929523.9 12375938.4 9732076.3 10495501.8 17966272.2 7118690.9 7834851.7 3148772.2 9218334.9 9253483.1 10254572 6726078.7 7866725.9 8475811.5 0 11774812.4 14417755.9 6924011.6 9596530.5 0 0 0 0 0 0 7495863.8 9474194.3 10498687 12252906.4 10639403.4 13217192.3 11981928.9 9930545.5 9997931.6 9703297.9 9506804.9 13886454 0 11115614.3 7624903.9 0 9680500.5 6681451.1 9971665.7 12023291.5 0 12676200.3 11534325.1 15216854.3 7818174.2 8368200.5 0 6660954.3 9059734.7 11562704.4 9397927.1 10103385.2 8562869.7 8087734.4 29502272.7 8342051.9 13843037.9 10391978 9834275.8 7714738.7 9496503.3 9666428.2 9197579.7 0 0 0 0 0 0 6577139.8 5622400.7 14257689 4039602.1 12655680.4 5261440.7 10176219.7 18428648.8 0 13692225.2 12639200.6 11161950.1 16588906.7 13806295.7 14448900.5 11808559.4 5890551.8 0 7951074.3 9430923 6179171.5 0 0 10147955 14850079.9 6932628.7 6350739.4 13075446.4 11200479 8799381.2 9090075.7 10206726 7386527 11076625.3 0 6753711.4 0 9688301 7675419 5943716.5 13833948.2 9765881.2 10542647.9 8795265.5 0 0 0 0 0 0 8473360.7 8690141.5 6571228 7427533.2 12215019.8 9908476.7 4641222.2 17091695.7 11212151 11885698.6 11600124.9 12072761 9469803.9 0 6278812.8 12616387.9 8253114.2 12047638.5 14971197.2 14647898.8 0 0 12709339.1 10445072.4 11128465 8511278.2 7699968.4 4840547.1 13626768.9 0 7548836.7 9791979.5 0 13250599.2 12777375.7 7752916.1 9978318.3 14248018.5 4718696.5 12674202.4 6725602.7 0 0 0 9899862.1 571.0281_61.7 C04089;C17328 UDP-4-dehydro-6-deoxy-D-glucose;UDP-4-keto-6-deoxy-D-glucose;UDP-4-oxo-6-deoxy-D-glucose;UDP-4-dehydro-6-deoxy-alpha-D-glucose;UDP-4-keto-rhamnose M+Na;M+Na Multiple InChIKey=DDWGQQADOIMFOI-XRTQJECLSA-N;NA 571.0281 61.7 4;4 571.2807_27.5 0 0 0 0 0 0 52456260.3 6376213.3 0 0 0 0 0 0 4849189.8 0 3758111.8 0 0 0 0 0 33680739.3 0 11065742.6 0 0 2513529.3 0 0 0 0 6698469.6 0 8982923.3 6223696 0 11016747 0 0 0 0 0 0 0 0 0 0 0 6076205.8 0 0 0 0 3974126.2 26779375.8 0 0 1726762.8 0 0 0 31006837.4 543841 0 0 0 0 2676501 0 0 0 0 43525186.7 0 0 0 0 0 0 0 0 0 761271 0 0 0 0 0 0 8814203.6 0 5509223.7 42389330.2 655378.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2632569.3 0 0 0 18334549.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11543486.6 0 10755013 0 27075287.2 0 0 0 0 0 7841823.8 0 0 0 0 0 0 0 0 0 0 0 0 0 6823889.3 0 0 0 0 8277987.5 9234409 0 0 0 24976896 0 7528688.9 0 0 0 3160361.5 8397904.4 0 0 0 0 0 0 0 0 13520342.9 8205004.9 0 0 7203828 0 0 0 9761660.6 10167806.8 0 0 0 0 0 0 0 0 0 0 0 0 0 17478717.2 0 0 0 8764211.7 0 0 0 0 0 0 0 0 0 0 17513482.8 0 0 0 0 0 42233590.9 0 0 0 6842209 0 0 0 0 0 0 6095545.3 58439216.3 0 0 0 0 0 0 0 0 0 571.2807_27.5 C01516;C03882;C06161;C06348;C06349;C07042;C08534;C09422;C10844;C12167;C16576 Morphine;Piperine;N-(EE)-Piperoylpiperidine;1-Piperoyl-piperidine;(S)-Coclaurine;Coclaurine;(S)-1234-Tetrahydro-1-(4-hydroxyphenyl)methyl-6-methoxy-7-isoquinolinol;1-(p-Hydroxybenzyl)-6-methoxy-7-hydroxy-1234-tetrahydroisoquinoline;(RS)-Coclaurine;dl-Coclaurine;6-Methoxy-7-hydroxy-1-(4-hydroxyphenyl)methyl-1234-tetrahydroisoquinoline;Machiline;(R)-Coclaurine;6-Methoxy-7-hydroxy-(1R)-(4-hydroxyphenyl)methyl-1234-tetrahydroisoquinoline;(R)-1234-Tetrahydro-1-(4-hydroxyphenyl)methyl-6-methoxy-7-isoquinolinol;Hydromorphone;Narwedine;(-)-Narwedine;Galanthaminone;Erysonine;Apohyoscine;Cherylline;Norcodeine;N-Desmethylcodeine 2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;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;InChIKey=HKOIXWVRNLGFOR-KOFBORESSA-N 571.2807 27.5 2;2;2;2;2;2;2;2;2;2;2 571.3578_39.1 9071993.1 10769880.2 16297425.3 21391893.4 7321868.4 7972138.2 7253369.2 12511346 10868994.5 9633523.8 4058748.1 10649124.3 9399704.2 14401034.1 5479303.8 10288138.4 6945120.4 9529098.1 16517735 11796689.3 7084663.4 8560883 7118928.7 8536315.5 12290704.3 20016167.4 20527104.6 13675439.4 9649059.7 2964377.3 7379837.7 17856567.2 9263863.1 5762086.6 15633506.7 8809211 9583595.9 9602050.6 8984092.4 12990667.2 10320190 14211417.8 5591342.3 12495835.3 10535873.4 8471207.7 10462330.9 9205418 15600208.3 16735253.5 11842356.7 11089735.1 16562428 17455576.9 15203104.7 6560175.8 10333675.8 12490967.6 5765035.4 6914183.9 16743696.3 8903477 7466436.8 13833561.7 18480568 8085195.6 12111700 7147306.1 4297283.4 5069840.9 8512048.1 10457912.7 5789149.3 6429006.1 16899422.7 17257819.8 8377783 7016892.7 8676377.5 7478323.7 14332166.6 5883619.6 14677252.1 4861372.3 14882980.9 11938569.4 15340559.1 15041023.8 8665257.8 5710963.4 12381909.8 14752135.6 11294072.9 6758639.5 5167377.6 10417923.5 12315905.2 15495198.5 16133279.4 11242376.8 10562743.4 18219780.7 18597874.5 9750500.8 9881657.2 8747263.5 5711056.6 11767950.3 7963344.6 9604596.9 6369870.3 16309463.3 7446610.6 9994914 9900512.3 14333047.2 13173644.4 9284381.4 12564901.5 9066093.3 16396624 11166630.9 8589684.3 16936021.4 4232079.5 15434649.8 15285110.5 6807589.4 8035682.7 8696904.8 7865133.2 13517169.2 6987846.1 19836104.5 4627552.4 9887294.6 5499633.8 5643269.8 7726667.3 8026610.7 12550468.5 16310362.4 16474140.8 7223179.6 12859637.6 14400968.6 13917418.6 13078395.1 9267214.3 13306351.9 14341776.4 15726861.8 6544454.7 11520468.1 5158292.1 14561574.6 11085678.6 8496584.4 8029090.4 15188023.2 9381522.6 8849818.2 6584613 6808203.4 17349612.8 14809118.1 6949627.1 6691712 10229467.8 9847314.6 5184400.5 6902729.6 7713031.9 16600261.5 16820558.9 10357589.1 6906386 14838237.2 12952849.9 10449685.7 9068544 10452806.5 5687566.4 11459925 7470179.6 8520366.2 18441409.8 8512526.7 9132986.5 16212305.1 6868982.6 5799226.5 7510226.9 9525757.2 18112696.8 10286397.7 18614301.7 15742057.4 13882933 10711137.6 20573300.5 18114213.6 10977082.3 9355163.5 7948552.1 10245332.5 11452810 6830318.1 12167115.6 5360406 6330352.8 7135075.8 10280665.6 9707049.7 7185132.6 7510012.9 16107938.8 7400543.5 8662718.8 8203982 11590449.8 10785810.7 16289479.6 16141274.5 7250865.4 13397269.9 16984671.3 7130759.7 5275149.7 10019838.1 8141333.1 9771353.4 9089521.4 4945715.5 21881846.7 8325227.3 6828244.6 12865747.3 7094054.7 7298618 12746738.8 11493592.2 9589018.4 19016442.5 17271967.8 12213475.5 12718143.3 571.3578_39.1 C20601 Janthitrem C M_[+2] Unique NA 571.3578 39.1 2 571.4351_25.9 0 0 0 0 589625.9 9112666.8 3396002.9 5027285.3 8392350.9 14779226.9 6275881.8 4906918 0 0 4693847.9 0 1636784.1 0 0 0 0 0 2385300.4 0 4683823.9 0 0 7751218.9 0 8879222.6 0 4393938.8 10953177.5 0 0 9752360.6 0 4544396.6 0 0 1191793.8 0 0 2683018.6 13868178.7 7147056 0 0 0 0 0 0 0 0 0 0 0 0 2657944.6 3990619.6 0 0 1831174.6 0 0 0 6367447.2 0 4188699.4 0 0 0 12684466.8 0 0 16026320.9 0 13514260.5 0 0 0 0 0 0 4527091.3 5436182.6 0 0 0 0 0 0 0 0 0 0 9899215 0 0 0 0 0 0 5515095.5 0 0 0 0 0 5229512.9 0 2718242.4 0 0 6435843.4 0 16760731.7 408266.7 0 9607235.9 0 0 0 0 12910000.3 0 0 0 0 0 0 5208202.5 0 4299993.2 0 5809529.4 0 0 7052378 0 5395340.8 0 4778376.4 0 7338923.4 0 0 0 0 0 0 0 5105195.1 0 6667507.6 0 0 0 0 4100895 0 11979738.8 0 0 0 0 10646689.8 2429447.1 9069839.4 0 0 1869564 0 0 0 0 0 0 0 2672521.6 0 0 2262073.9 0 4851603.2 0 0 0 0 0 0 0 8919638.1 0 2379403.2 0 0 0 0 0 0 0 3869142.8 16651299.2 0 3621428 0 0 0 0 0 5785012.5 4798836.6 0 0 0 7983249.3 0 0 7384032.1 0 3520187.1 0 0 17454100.5 0 0 0 0 0 0 0 0 0 0 0 3450269 0 0 3598029.6 0 4459754.8 0 0 0 0 0 571.4351_25.9 C07556 Rocuronium M+ACN+H Unique InChIKey=YXRDKMPIGHSVRX-OOJCLDBCSA-N 571.4351 25.9 4 571.4502_26 9373827.8 2707545.3 0 0 7955343.5 4755005.7 8124172.2 3361123 13441044.8 0 1258087 8543911 4810613.8 6247329.6 6818693.9 8392251 6123071.4 9507979.7 7833790.1 17410969.3 12017092.9 9462223.7 7892819.9 1991539.1 9515717.4 0 0 0 9557869.9 0 8734830.1 3485446.6 457812.8 12501736.9 9310191.9 0 6295205.7 8518615 13072837.4 9780669.4 10022019.1 22390096 14983720.7 16402463.3 0 7319299.8 22570991.2 16768798.2 5809340.5 5803128.4 8282766.1 0 0 0 6798588.1 2936457.5 8289621.1 7551585.5 1856783.5 8499343.6 17766724 0 2790008.1 5934391.2 20783810.4 11661381.7 6307237.3 7102936.9 2043558.1 9542769.8 0 10614814.7 0 7870787.6 0 4965987.9 4753198.2 0 8879974 7373518.3 4179162.4 6183001 4322263.6 20198500.9 9537780.4 12882731.4 16851926.6 4960549.5 15545269.6 9199680.2 9217424 9706428.3 9919743.6 7189092.6 18064467.8 12241879.3 11871355.7 0 0 4759182.7 953661.3 0 0 11011755.1 4574972.8 5545372.5 7175783 11073026.1 12342412.6 8154222 10024623.7 7203391.5 14089172.4 15022838.2 5957697.3 7915283.6 7804995.5 3053610.6 14435640.9 16700706.4 2952577.4 0 18779207.8 53335.5 0 12924544 10353052.1 11798049.5 3637323.6 11985570.7 13098268.3 7627670.3 13117885.2 10094178.1 13965774 0 4577762.9 0 11750065.8 14113342.2 1372558.7 13374684.8 0 7225542.6 3038694 9509145.1 0 0 4078699.2 4035881.5 0 0 2252594.3 4018235.6 0 5743895.5 5699728.8 9636369.6 7273640.9 5691552.7 8734146.4 0 4749178.2 10597850.6 6217730.8 14854631.1 4511403.2 8351122.1 0 6841176.7 10882155.5 5388103.8 6772014.8 0 9609019.3 3614401 0 3910626.7 15760352.9 7725779.4 0 12955426.4 5936791.8 7673943.4 13419318 7332001.4 20634435.6 7771163.7 10847703.3 10023257.6 8146769.4 5048064.8 6275417.9 19757938.9 19433043.5 7765537.2 24912513.9 0 6991801.4 0 0 0 7848621.7 4049121.1 0 7031687.6 10629278 8862774.9 10085914.5 0 8828637.4 7423947.1 12292299.9 5790158.5 9431461.6 10330911.1 13186235.6 6764350.6 6406746.1 7334544.5 12897983.9 9314988 0 0 0 23264921.5 7103641.5 9043205.8 8218115.8 6497258.8 6232199.1 7738543.3 6581739.5 8270994.9 0 11847837.7 7352716 33770874.3 5635487.9 10126286.6 5837590.8 6777158.1 8278226.9 0 0 5584257.9 7911470.1 571.4502_26 C20332 1515-Dihydroxy-beta-carotene M+H Unique NA 571.4502 26 3 571.4937_25.7 0 0 0 0 5136298.9 4242151.3 0 0 0 8499072.2 3478691.2 7286652.4 0 0 0 0 0 8483972.5 0 0 0 0 0 0 1683137 0 22168853 0 0 0 0 2628881.7 618870.5 0 0 0 0 0 53239923.9 0 0 0 0 0 0 3941727.8 0 54923381.4 0 0 0 0 0 0 0 2863470.9 0 0 0 0 0 11327469.1 3266284 0 0 0 7990642.5 0 6224876 0 13875415.2 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 10208995.3 0 0 0 0 0 7470973 0 2618169.7 0 6386505.8 0 0 0 0 11841536.2 0 0 5303268.1 22151119.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4759561.3 7967171.7 0 0 0 0 0 0 0 0 0 0 0 0 6738361.3 0 0 0 0 0 6890725.5 0 6834546.2 0 0 0 0 0 0 0 53650631.2 0 0 0 0 0 0 0 0 0 0 0 62659069.1 0 0 0 0 0 0 0 0 0 0 0 8057132.6 0 0 0 0 0 0 0 0 0 0 23286408.6 0 0 0 0 0 2258470.7 0 0 0 0 0 0 0 0 0 8927567.8 0 0 0 0 24423267.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1744332.9 0 0 0 0 0 0 0 571.4937_25.7 - - - - - 571.4937 25.7 4 571.7539_54.9 486607.8 0 1346580.9 763422.4 2637748.8 2489927.3 480222.9 2969691.8 2683056.7 2774820 1264955.6 2211472.7 2131340.7 3234261.5 1152980.7 1376757.2 2043905.6 2732052.5 2472529.2 2484428.3 1429275.6 2428995.2 1304729 574941.7 1697590.9 601121.5 540778.2 988111.4 3091534.3 2335090 2442021.3 2641642 1829667.1 1192238.4 3433974.9 1482369.9 1759738.7 716465.3 1708831.1 1849668.2 2645239.4 2655019.2 1654256.4 2179618.3 1836753.9 2675469 1683760.1 1463248.5 1918089.4 2773917.7 887508.3 1336770.3 791872.8 692078.4 2241637.4 1991540.4 2099391.8 2122620.4 2461275.4 2318090.7 3438500.7 3480718.8 1701956.6 2481390.9 2937453 2349690.9 2147692.3 1753736.2 2441979.6 1980402 3420705.5 1897208.8 1924002.1 1046171.6 756423.5 1062953.6 1952746.2 2309724.9 790448.8 2797723 0 2553761.9 3260385.6 2104599.4 1706495.2 1920672.6 1511937.1 1655749.1 1833786.2 420326.2 2033440.1 924612.5 1568362.5 1061245.5 1545181 373781.3 2076885.1 312320.8 0 2523683 0 1142555.4 1791994.4 1675371.8 1416045.6 6845484 1996769.9 1850031.2 1555365.6 2646736.1 1972595.9 2255903.7 2122710.3 1930232.9 2146704.3 1569004.2 1275719.9 1838448.3 2202888.6 2025260.2 1918674.5 2113853.2 1912862.2 2484337.3 2105086 1917692.4 2511078.6 1725382.3 1608869.5 1878911.1 1772423.2 1546644.5 2050005 2255593.9 1568476.8 1379688.2 1998263.2 0 768643.6 0 1537919.5 1884166.8 1744858.6 1321704.8 1783554.8 2048199.5 1266510 869147.5 2919404.8 235757.4 2123417.4 0 2040874.8 1932719.4 1984767.2 1571425.6 1868256.7 1650863 1167457.2 1788581 2266277 1845804.7 1791088.8 1246629.1 2259915 2780825.7 831300.9 1716023.6 1633605.1 4265190.3 1250398.9 1856443.7 1557876.6 5478196.8 0 1416714.3 1621092.8 1987890.5 2898297.1 2063484.9 2170378 1866599.9 1077851.3 1344466.9 1952338.7 2039174.8 2034296.2 1486781.6 2401865.7 2211075.2 1540638.2 1816049.6 1948740.5 1964605.9 2116940.3 1421295.6 0 1970612.1 660865.3 709034.3 1606444.6 3461348.5 1705948.1 1733405.9 2930190.5 2163844.2 2739227.8 2329090.1 1902950.6 0 1511799.8 1455116.5 1326457.8 2587718.7 2711809.7 1595996.6 2472659.3 2290580.5 2219306.2 2255116.3 1800372.4 3123912.6 1751758 2017861.1 2233277.9 2674993.8 2280564.3 2422159.5 466263.3 1851034.3 2145594.3 1452801.3 1985688.4 922693.5 0 477944.3 662475.2 2682656.4 1276005.6 2197593.5 2134927.6 2133742.1 523003 514447.7 140719.7 0 1305406.8 571.7539_54.9 - - - - - 571.7539 54.9 4 571.9529_67.8 5121460.4 2649094.5 3154166.2 3327346.3 4107100.2 4458830.6 3237261.2 3146869.4 4056617.6 3605637 4297441.4 3268824.7 2831272.6 3712892.2 4380092.4 2882185.6 3232243.7 2830359.4 3989687.9 4059121.7 2937723.6 3131411 2915034.5 3261061.8 4170493.3 3228458.2 3338029 3876132.6 4103714.9 5003284 3681509.7 3496664.2 3617221.1 3090264.1 3820951.3 3243003.7 3636278.7 3657351.4 3536078.8 2875640.4 2401481.1 2828718.5 8008678.8 3197946 3530574.4 4783350.6 4663922.9 4443727.4 3229059.3 3058248.2 3358693.7 3178896.1 3379935 3563379.1 3133423.8 4385660.3 4757447.6 5027251.5 4528074.8 3052583 4066310.6 5084828.9 4083644.2 2833653.2 4526071.3 4431290.7 3150319.5 3979002 5268521.8 3476992.2 4632854 3164981.4 4276302.4 4660256.1 3010486.3 3253693.9 4164489.8 6378750.1 3664879.4 4917372 2816491.4 5105778.5 4459402.3 3893845.4 4466244.6 2608051.7 3597250.5 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623713.2 700549.8 615189.5 647300.2 0 0 0 3775084.7 306033.6 509929.8 963180.8 1999078.5 463481.1 638700 0 0 0 0 0 0 2630331.8 0 249583.2 942261.8 932035.9 550849.7 0 430104.1 656706.1 357383.7 405633.5 318066.5 902278.7 358764.7 609182.3 590209.4 486083.3 0 300327.9 3876684.9 295648.5 651115.5 0 0 0 866797.5 0 702910.2 940156.1 1040572.1 2951283.2 408743.9 0 0 1125716.2 0 1310361.3 0 638006.2 1843793.9 1252967.9 257827.6 2378085.4 935466.6 0 0 0 0 0 0 0 919585.2 0 0 1943820.3 0 0 0 650293.5 958091.8 434233.1 860078.1 2753348.7 678408.7 161695.2 84633.4 0 172871.6 1322588.6 366958.1 1168496.4 0 0 1619690.4 566901.9 134345 980953.1 3584879.3 1348924.2 1261403.7 1390042.7 708437.5 519936 0 532067.1 521199.7 0 2736939.6 636814.1 844728.3 744534.7 89782.8 0 0 0 714579.7 572.7992_58.5 - - - - - 572.7992 58.5 4 572.965_59.7 0 0 2296838.6 2227407.3 1760039.9 3198389.7 5492642.6 4737528.9 4082750.3 3748110.7 5807185.4 4449859.1 1755272.8 3607108.9 5180151.3 3575455 3641537.6 2767672.2 4565313.1 3520621.8 4920752.2 4089625.6 3907157.3 4931448.4 2537846 3946733.2 3856603.8 5766021.6 4013740.8 0 4501998.1 4471314.1 4089006.7 3618046.5 3127782.7 5016062.6 3362722.5 3981883.1 5719959.5 1758117.1 0 2981144.9 2745734.6 2220182.6 1630593 3489569.5 3099648.9 0 2839974.3 3178504.9 0 0 4076857.3 3743431 3762279.8 2165560.1 3990190.6 2646606.9 2683607.7 4131020.6 2980933.8 4059802.5 4360678.1 5221673.3 3560585.8 3178139 3348184 6172856.3 1703068.9 3617971.4 2568978.1 2741667.9 1901917.5 0 3664299.8 3293602 3373956.1 4096834.9 2300644.1 3220402.3 3227057.3 3927877.8 2956013.2 4948700.1 6366272.3 5146749.5 2679458 4307543.1 2581812.9 5321265.4 3891841.5 2327114.4 4748696.2 0 0 4988812.7 2205466.5 2466803.7 2882759.2 0 0 2622876.6 2477510.2 5414002.9 2764463.7 5128188.6 4152827.3 2051987.6 0 2765041.9 4110004.2 4526083.8 3446089.7 4999988.3 3672313.1 4464710 0 4451369.7 4564624.5 2530776.4 5699667.5 4313105 2933340.3 2199740.9 3650988.1 0 0 4681754.9 4392724.4 4355025.1 4567350.9 4580775 2410024 2409110.8 1728961.4 5956755.3 4952326.6 0 4131836 1028588.9 4436353.5 2798347.5 3725962.1 3295223.5 3551819.3 3856775.7 3313208.8 3769658.1 0 0 2918582.5 0 4776878.7 4337153.7 3246498.8 4828048.4 3484666.2 4808411.1 1335761 0 2771751.3 2039588.8 4633491.3 3099669.5 2876884.9 3509412 3733725 3330237.8 6502535.3 5433111.4 5168371.1 4911565 3714608.6 2724985.9 0 4277641.1 1579042.5 5244787.3 4249393.7 3246065.2 3041138.7 2519384.6 3693502.6 2937775.4 3562071.3 4211082.1 5336607 3759168.5 5069001.6 0 2867996.9 4508469.5 2540463.9 2947656.1 4114895 4898438.9 2849718.8 2777766.6 0 0 0 1925723.5 3679100.9 4352233.3 6162575.9 4563559.9 4704863.4 4401178.9 4836383.4 0 3977418.4 4527109.2 3849035.6 4809209.3 4128957.2 4878772.9 3272269.9 4148401.3 3023884.5 4612407.1 2494187.1 3291666.2 2219705.5 1547447 4956111.2 4140095.8 3198981.9 5156533.4 3968323 3642542.5 4314879.9 2146009.8 3842106.4 4548605.3 0 3255736 4434036.2 4960738.5 3352688.3 2914699.2 4422353.8 2769966.6 3534571.8 1610935 1232090.1 0 1434433.2 572.965_59.7 C05696 3-Phosphoadenylylselenate;3-Phosphoadenosine-5-phosphoselenate M+NH4 Unique InChIKey=AZRLZPIFEZUZLW-KQYNXXCUSA-N 572.965 59.7 4 573.0262_60.8 4082878.2 0 0 0 4406857 4761460.4 0 0 0 0 0 0 2691412.1 0 0 0 0 2850625.3 0 0 0 0 0 0 3596279.2 0 0 0 0 5194775.9 0 4173943.1 4791316.7 0 2903593.9 0 4019806.8 0 0 2720327.8 4689643.6 2155249.3 2950968.8 4919337.7 2944890.4 3650204.6 6299656.2 6665915.7 0 0 0 0 0 0 3414856.3 5223865.5 2796530.9 5015202.2 3615243 2793466 3774255.6 3436903.7 2765117.2 0 2842626.3 4905471.4 4122059 0 6187432 4724198.1 4772632.4 3899024.1 5579760.1 5693909.6 0 0 2895602.5 3435017.5 3954726 4482369.9 3426931.9 1073375.2 5884423.2 0 0 0 3827016.1 0 2723043.8 0 2397905.2 2722362.1 0 0 5597636.1 0 3506586 0 0 0 0 0 0 0 3442275.7 0 3548306.1 4501190.4 4557066.8 4023840.4 0 0 2223079.6 0 4494515.2 0 0 0 0 2739178.6 0 0 3199092.2 0 4474917.9 4862058.9 6264637.1 6498893.4 0 0 0 0 3233149.9 2923333.8 3454459.9 0 0 6968833.2 0 5124477.5 4344898.9 3557511.1 0 0 2810120.5 5086418.3 0 0 0 0 0 0 0 0 4418594.5 0 5832558.1 0 0 6812482.3 3508240.1 3534284.3 0 4017009.1 3654702.9 3910940.8 0 0 0 0 0 0 1091426.8 0 0 0 3566769.4 0 0 4036107 5222641.8 2145974.2 0 4503015.7 0 0 0 0 0 4609455 0 0 0 0 0 0 0 0 0 0 0 0 3348031.7 0 0 0 0 2423445.2 0 6100993.9 0 0 0 0 5938702.5 0 2920163.9 0 0 0 3686007.1 3887977.4 0 0 0 0 2373561.3 0 1643271.1 0 0 0 0 0 0 4830957.1 0 0 5127373.6 3366094.6 0 3791639 0 0 0 0 3873754.8 573.0262_60.8 C06620;C11930;C11931;C17139 dTDP-34-dioxo-26-dideoxy-D-glucose;dTDP-34-didehydro-26-dideoxy-alpha-D-glucose;dTDP-26-dideoxy-D-glycero-hex-2-enos-4-ulose;dTDP-26-dideoxy-L-glycero-hex-2-enos-4-ulose;dTDP-34-dioxo-26-dideoxy-L-glucose M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H Multiple NA;NA;NA;NA 573.0262 60.8 4;4;4;4 573.3767_31.9 3142669.9 4613344.3 38706518.6 40529862.8 0 2674284.2 11579163.3 6126314 0 0 25624689.3 17233160.7 3813509 6504766.8 16554472.5 0 0 3788987.9 13039818.5 5479314.4 6196419.2 20108499.1 8767548.8 21058331.5 3971340.5 62632796.8 48132877 9638905.8 1723703.3 2183431.2 5986442.1 7240748.6 0 11496981.1 6386193.7 9381701.6 6844157.7 16992245 17437367.2 5125761 3289158.9 4666038.6 0 4298542.1 3984252.8 24483410.8 0 6097198.8 25667964.9 47720431.7 5155715.8 2555688.9 34053868.9 36126376.8 2325064.9 1421215.4 10415543.9 11198595.7 8765086.5 11231442.6 5996105.8 41279078.8 3184318.8 11430484 23361821.6 0 0 22773447.4 14995734.7 28904571.1 2977022.5 12809871.1 0 0 39867928.2 44562796.4 14923694.9 0 1085435.8 0 0 0 1276280.3 0 8296606.7 740531.1 1840656.7 8127209.6 227084 0 30869923.7 4472155.9 26026415.7 5865442 0 0 1749668.7 37150475.7 45036117.9 1901759.9 4196004.5 35950417.2 63694710.1 0 3374767.3 0 3398121.4 0 0 0 16545443.5 0 5207672.7 6711273.4 7231457.3 20550764 5854090.3 19431642.3 3810711.4 0 10158829.9 8334392 3061233.8 50416695.5 0 3919839 4511943 24742428.6 0 7024348.3 32787828.3 0 0 5234438.2 2129812.9 12683442.4 14188986.3 0 0 3635075.3 13226823.3 6127762.6 8688907.8 9818023.6 4366990.7 3224901.8 30581120.8 31043856.8 4780650.9 7670259.1 39423492.2 34740066.7 0 22855454.6 0 4981581.8 8326538.7 4637712.5 4625071.2 4472357.5 5671090.6 0 9678114 3424862.2 31106762.9 5812614 6410435.9 4724240.6 0 6559922.7 7184375.2 51087737.9 6657680.6 36178604.6 0 7174263.5 0 10895452.7 5560265.7 8054378.2 3017952.5 5808865.2 5835052.8 7554608.5 0 0 7259368.8 0 11336401.6 6683134.3 0 0 0 3462968 4898568.9 6188967.2 44816872.5 42757597.5 7769905.4 3603177.3 29077908.5 45892815.5 2390842.6 20708675.7 0 4343045.3 0 29814996.8 6520391 17500330.4 5368842.1 0 0 4551031.9 0 66730559.4 2908800.1 22395160.5 980410.4 0 9392785.9 2261078.7 32786325 26488379.4 0 5167917.5 22903443.9 1948208.9 0 2266980.1 0 6170234.2 9540940.8 21441360.1 0 0 0 14334900 10077399.1 0 12772908.6 3413339.8 0 32284416.2 17874180 3686448.9 3401744.3 573.3767_31.9 - - - - - 573.3767 31.9 4 573.4501_26.3 18856229.6 11903154 20432050.2 16826224.4 17776732.1 71071259.6 43998979 48521032.9 65891293.5 69936172.2 25617825 45866283.8 911170.6 0 35795538.6 27343516.9 13627494 31876797.7 33338994.1 44927456.8 48353980.4 41862430.7 41194679.5 14517618.2 36819809.8 23089907 23727931.2 28180036.8 29684879.2 24397402.2 20169625.9 40758079.7 69523408 47523236 5350462.8 53188046 31784298.6 42022699.1 25022952.4 2549961.8 31115237.2 50225684.3 52216785.6 35879108.5 68709648.5 80884615.4 52942582.6 34713262.5 22546176.1 21647058.4 17505048 11666726.2 18706025.2 20162311.3 38047081.6 22001035.7 19496275.4 19384859.4 23042483.6 39306748.4 0 30775017.7 24262661.5 41822312.2 10131765.8 42510468.7 77988888.2 28069858.9 33462803.6 27285803.3 30617394.7 0 76994814.4 0 19904860.2 22073795.9 0 83557243.8 40033324.9 38190172.6 34278775.7 27012470.4 14401435.8 54300206.7 56398370.9 71718888.3 72403944.1 13371421.6 40543995.2 23787705.9 18396546.7 29829296.6 22345311.8 7223409.3 50773869.7 48112186.7 69155074.9 22513512.2 22510045.7 14549394.6 13995215.7 18854802.1 20223576.7 66235284 29586894.2 20480670.2 23944789.5 26010640.7 24939358.4 64846182.1 23319199.4 44399439.3 25754853.9 22449086 38774041.8 30753013.6 93479076.9 23085616.3 36658072.5 88709236.3 23711438.4 33506803.2 40690538.3 24752977.5 74075964.2 30555862.2 22767894.6 35810486 29955992.1 54220362.5 17180683 55541485.3 22964826.8 46542304.4 13058624.6 30414635.5 21547199.3 6630667.3 77934385.9 22289388.6 40985747.6 42863390.1 20522872.1 0 50923206.8 21556447 17158127.7 16286139.8 26158698.4 15386910.1 23090290.2 18867446.4 34735183.3 0 49231779.9 20749154.2 15523675.4 22888708.4 21523983.1 27676319.7 28182885.4 79532442.9 20643123.7 28769056 12122232 43167810.8 74986828.4 41174031.8 80560799.8 13953463.2 25191933.7 26651775.6 26856555.4 25042053 22972076.5 14391035.3 39366615.1 21791542.5 27061695.7 43996116.6 94059344.9 27452172.9 29923221.5 23288216.9 45046039.2 17646152.1 43786247.6 35060688.4 13565862 34492952.4 64090206.2 15316833.6 58742056.1 63653216 57326453.9 28594646.5 17886779.8 22924576.1 19452973 14460175.5 21047967.3 19287097.1 38922067.6 108974445.9 47150487.8 36638910 38442024 32957293.1 34280271.6 23510856.9 48005352.6 48617049.2 56198523.6 32653997.6 35228000.5 34878097.7 60576479.9 22716769.5 16213824 57056316.3 52229176.9 36007459.6 19713246.1 18407936.1 110316865.7 30370684.3 19449968.1 21511258.3 26279985.2 18577103.7 24227489.4 19986175.7 20341645.2 23120183.2 0 39353873.3 39367943.6 36499711.4 19788290.9 32439756.4 21092991.9 56403081.9 32738630.1 22619177.4 20178439.3 20892201.2 23996201 573.4501_26.3 - - - - - 573.4501 26.3 4 573.4665_27.2 0 0 0 0 670152.1 0 0 0 13700475.2 0 0 0 3607324.9 16370492.1 0 0 0 0 0 0 9160717.3 0 0 4594417.7 17236356.2 0 0 0 8900199.5 0 0 0 0 0 17168021.2 0 0 17523688.3 15125390.3 0 11310216.2 14997069.2 0 0 0 0 0 19135062 0 0 0 0 0 0 0 0 8276406.8 7938640.1 0 0 17675942.8 0 0 0 16614315.6 0 0 0 8094218.6 0 0 33608458.7 0 22259047.4 0 0 20995587.6 0 0 0 0 0 0 0 6315654.3 0 0 7728587.2 9980648.1 0 0 13108731.1 0 15174820.4 9987076.1 0 0 0 0 0 0 0 0 0 0 0 3236933.2 18189424.2 12857450.9 0 9975684.2 0 17302250.5 0 1877386.7 0 0 7481976.8 0 0 0 0 13303758.7 0 0 0 0 0 0 0 9093057 0 20321528.2 10330098.4 10267982.5 0 0 0 0 16968915.1 0 10232491.2 0 26287293.8 0 0 0 0 0 0 0 0 0 11625915.6 0 0 0 0 0 0 0 0 2144870 6159016.8 19348355.9 0 0 0 0 0 0 9843914.5 0 0 0 0 0 0 0 0 13603345.2 0 12400859.9 0 6325947.8 4006987.9 7914861.4 0 0 0 0 0 0 0 0 14849702.9 0 0 0 0 0 0 0 8651420.9 0 0 0 0 0 0 22300015.1 23118349.3 0 0 0 0 0 0 8188806.4 0 0 0 0 0 7586146.6 0 0 0 7289477.7 13620545.3 0 15941048.3 0 6666737.7 0 0 0 0 0 0 0 0 0 0 0 0 0 573.4665_27.2 C07551;C19894 Pancuronium;11-Dihydroxy-1122-tetrahydrolycopene;11-Dihydroxylycopene M+H;M+H Multiple InChIKey=GVEAYVLWDAFXET-XGHATYIMSA-N;NA 573.4665 27.2 3;3 573.4878_27.6 0 0 0 0 5305470.3 0 4315681.7 16283220.2 0 0 0 0 5214772.8 0 3399142.6 8844335.9 11545904.7 0 6346328.1 12470757.7 8987683.2 0 4188860 7399567.6 6303334.1 0 0 0 0 0 14480392.9 20176683.7 0 0 0 0 0 0 7077480.4 11368406.5 0 4203006.2 7601114.6 12125637.5 0 0 19364856 24757549.6 0 0 25400789.4 3520476.2 0 0 0 0 0 4989967.6 0 0 0 0 0 0 16647178.1 0 0 0 3997801.3 0 0 27797964.3 0 0 15394431.5 15384840.6 0 0 0 0 0 0 0 9724706.6 9109750.5 0 0 0 0 9164879.3 0 0 0 0 11917951 0 21342602.3 0 0 7790175.7 12417545.2 0 0 0 11631083.4 10955155 7680737.5 0 14560213 11608924.8 6805219.6 0 0 0 6358518.4 0 0 0 0 0 7420902.5 0 6575804.9 0 0 36300384.7 0 0 5975019.5 13313545.9 0 6882071.9 0 0 5004742.6 0 9391568.5 0 0 17846431.3 0 6710601.1 7107533.7 0 0 15651544.2 0 0 0 9125244.7 0 0 2269921 0 0 0 0 6720680.7 6758201.3 0 0 0 8925217.5 6998357.4 0 0 0 0 0 5136359.5 0 0 0 0 22242441 0 0 9395497.1 13083950.4 0 0 0 10827143.7 5297169.7 14077800.2 3113181 7866094.7 0 8914670.8 0 0 0 13722039.7 0 0 5475486.1 0 0 21881469.6 8161336 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11251727.8 0 17909538.6 9039286.2 0 6909517.6 3378601.3 0 7982514.9 0 7757861.3 0 0 0 9195932.6 6110880.9 0 9146584.9 28469359 0 9679671.9 12382834.2 573.4878_27.6 C13864 1-O-(1Z-Tetradecenyl)-2-(9Z-octadecenoyl)-sn-glycerol M+Na Unique NA 573.4878 27.6 4 573.7524_54.9 0 0 0 0 0 1737850.5 0 0 1069130.3 1318356.2 1439953.4 0 0 0 0 0 2012884.8 0 0 0 936944.2 2865200.6 0 0 0 0 0 0 0 1925681.8 0 0 0 0 0 1069399.4 0 0 0 1438870.8 0 964536.3 442076.6 0 0 0 776009.1 0 0 0 0 0 0 0 0 878569.2 697067.6 0 0 0 1236752 0 1244218.5 348848.2 2132128.8 1337128.8 0 0 394690.4 0 0 0 0 0 0 0 1642319.5 0 0 0 0 0 1214027.7 591029.1 0 0 3672795.5 1188648.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1729950.2 1590397.1 0 0 1984827.9 0 0 0 0 253620.4 0 0 0 0 2210208.5 0 543381.1 0 0 0 0 0 0 0 0 0 0 0 0 0 539328.9 0 0 0 717012.1 0 0 0 0 0 0 1653091.3 1032694.1 0 0 0 0 0 0 0 480468.9 3723287.7 0 0 0 0 665981.3 0 0 0 1007305.9 0 0 0 0 0 0 853560.8 0 0 0 0 0 0 0 0 0 1999142.3 0 0 2457466.7 1514222.8 0 970962.4 0 0 0 0 0 0 0 1193818.6 0 0 0 0 1030541.8 0 0 0 0 0 0 1124902.4 0 0 0 501043 0 0 0 0 0 0 0 0 0 0 0 0 0 457470.2 0 0 0 0 3242795.7 0 0 0 0 0 0 0 0 0 573.7524_54.9 C16248 26-Dibromohydroquinone 2M+ACN+H Unique NA 573.7524 54.9 4 573.7959_55.2 791517.2 732406.3 1450955.8 933903.6 1729429.7 1445263.9 1115813.3 1729205.2 0 1969584.6 0 2736296.8 1321777 1961636.3 1790923.6 1175164.4 1669919.3 1837574.8 1843504.1 1776639.3 0 0 1202387.5 1352298.3 1055242.4 1134517.8 0 0 2105954.5 0 2011193.1 1649766.5 1297829.8 0 2318037.3 1401050.8 1620700.9 942931.3 1731724.2 2409998.3 481733 1251412 2065058.8 1894289.3 1561102.5 0 771151.7 1312822.6 907597.5 5970075.5 1331595.4 1082226.9 2054433.9 1175956.7 1451350.4 839657 0 1794562.8 1339574.9 1740119.2 0 4032210.3 0 961744.7 0 2702210.4 2816196.7 1257625.6 677213.2 2154419.6 3018807.2 1669055.6 1284819.2 894233.3 1214211.8 1636349.6 0 2702820.8 901937.9 1046035 0 1593805.1 3740620.7 0 732611.4 1845989.2 909984.5 0 2164670.8 1379463.4 1390289.8 0 1698416.5 1009621.3 1358392.2 115756.8 975463.9 1293613.8 918428.5 1920455.4 1262358.9 1364617.6 1027163.8 866455.8 1139037.9 1943458.8 2201786.5 1638983.3 1734294.2 1679359.3 1547153.2 0 1705230 1807156.5 1574255.6 1196282.9 564825.8 1491397.4 1254888.8 781116.7 828331 2093937.3 2147659.9 1062006.9 2141283.3 1594166.3 2800732.2 1331169.1 728694 1402450.2 1625716.4 628485.5 1958243.9 1490149.8 1846974 404024 1737598.7 0 1060828.6 774713.4 760006.5 3375733.5 1296577.4 1149058.6 3761669.7 3395266.6 2952044.2 4111465.3 2403079.2 1105054.2 949424.8 3495824.6 761844.1 0 2587731.8 1663042.9 1804384.5 1254661.9 1790571.2 1417165.5 1019402.8 1715781.5 1200567.3 2069134.1 1671917.8 683007 734605.2 275027.9 1333042.7 1822579.3 2055531.1 591834.6 335360.5 462554.9 2467570.2 1062390.6 2109395.7 2525995.5 0 1690732.8 2195971.9 0 0 1648533.5 2921230.7 2717571.7 0 1449958.5 0 1696380 1718094.5 1814492.2 0 3209683.6 306959.4 1146763.9 1680244.5 850464.3 0 1233281.5 1512656 2350952.5 1964830.5 639824.3 1649291.4 2110804.1 1394352.6 4694597.1 969612.4 0 1151256 1192678.4 2154710.9 1555019.2 3528724.6 1307042.2 2021044.8 1645158.1 1171486.6 2025734.8 931005.4 2482480.8 1145484.8 2735920.9 1798029.3 1919727.5 0 1926854.3 0 654520.6 1396338.8 1414133.2 316784.5 0 81107.3 1921633.7 1420824.1 1345967.3 1286014.7 1525444.6 0 2564581.2 1527414.1 1085016.4 959187.9 1250626 779629.8 573.7959_55.2 - - - - - 573.7959 55.2 4 573.896_65.7 6103746.3 4916149.5 2685424.8 1879389.8 4539921.8 4516952.9 2605938.4 2128082.9 1950194.2 1925581.1 4123284.8 2881255.6 1481852.6 3148706.2 2821481.7 3120992.1 2201658.8 1508120.9 2765539.1 6966815.4 2547386.3 2587769.8 1452551.1 2384413.5 3931386.6 2353042.9 3945173.6 2282024.8 3347612.2 1059273.8 2598004.4 655900.3 5549439.7 2639117.5 2049197.2 4540531.4 4834312.8 4235750.7 3172257.1 3084420.8 2039425.1 2218844.8 2719884.2 1872672.8 1981710.4 2398337.9 4169484.6 2474568.2 1957897.3 2488491.3 2451727.8 2939703.1 3000740.5 4008330.9 2264982 2110219.1 6182605.7 1973026.1 2081236.6 990139.9 5566972.5 3982658 1189270.3 449776.4 2486095.1 3737950.8 1293196.9 1642740.2 1541788.7 5210057.4 2880969.8 2817964.3 2951026.3 2457829.4 3902291.8 3844858.9 3561839.8 1810428.6 3894174.3 3106156.7 2982411.1 3083020.5 3478670.4 3257533.2 1211313.3 2748351.7 5269934.9 1617097.9 2679330.4 2970763.1 2658219.1 750927.7 3186287.4 2726721.6 3638218.8 3578695.4 3266456.9 3491622.8 4852696.8 3515390.8 4683826.4 3656297.5 4313369.5 4007166.3 3195584.1 4005347.6 3060934.3 2414919 1367750.4 2496285.5 1994191.3 2482230.9 2474338 1323021.5 2834020.8 2427723.9 3211750.7 2274826.6 2312855.3 1711919.2 1755140 2162672.1 2746332.5 3703777.3 2977674.7 4312943.7 2910870.6 1690583.7 2991005.8 1426405.6 2492485.3 2775539.4 2273594.7 3112103.5 2078174.3 9649802.2 2192145.4 1899733.1 4529728.1 2021236.7 2448679.6 2774512.2 2815608.9 1469170.9 2028604 3456415.2 3681506.3 2648374.2 3486740.7 3081682.4 2692654.6 3581369.8 1860772.9 2350050.9 2729957.3 1349542.5 3068734.2 2897672.1 9249060 2464016.5 2372923.1 3530236.9 2078822.9 4351001.6 2005873.8 2567231.3 2477382.1 2805527.2 2616524.1 1942352.8 1684806.5 1321710.9 4771046.1 4114883.2 1448657.2 3205116 2042048.9 2963752.2 2272731.8 5337796.5 2639615 2901594.2 2343354.1 4216819.8 1995461.4 2124816.8 2521407.4 2811355 4474916.3 2834969.9 2336639 2565695.1 3427671.9 2386040.4 1830846.7 4893358.1 2263443.2 2530042.6 2521661.8 4178033.4 5615528.2 1414005.3 2225400.6 8925726.6 2118519.7 1716743.8 1371406.5 3304206.6 4982459.8 2011430.3 4478334.4 2313668.9 2174149.8 2218547.6 1647629 2019753.5 2437815.7 1988048 1854787.3 4578313 2656068.7 2665086.1 3417351.5 2973533.7 3371667 2822619.1 2968138.7 3361032.2 4129984.6 2570739.6 2262684 2717906.6 2217277.3 3138425 2210140.2 2364207.5 2593712.2 2747326.2 3204746.6 2625114 2361519.1 3590352.1 4151210.9 4349945.1 3232718.5 2714353.6 3392254.4 573.896_65.7 - - - - - 573.896 65.7 4 574.058_71.3 0 1824454.6 1066623.2 917850.7 740806.5 0 0 0 0 0 1229384.5 0 0 0 0 0 0 495938.7 391813.7 0 0 0 0 1944840.8 0 1119402.6 978201.8 1828606.1 0 990374.8 0 0 857348.7 0 0 786094.4 452558.2 0 0 0 0 0 0 0 0 0 0 0 854958 0 2422595.1 1318503.8 1298210.8 1615859.6 0 0 0 0 0 642889.1 0 3601782 0 0 0 0 0 0 0 401448 2172778.3 0 0 0 1054619.4 1374643.1 0 0 0 0 925831.4 0 0 0 0 0 0 626463 0 0 0 668745.7 0 0 0 0 0 997858.4 1050301.9 1916466.4 2423912.7 1292829.3 941165.4 0 0 0 0 0 0 0 0 0 0 0 1703244.1 0 0 1191838.8 0 0 0 851647.7 0 879995.8 0 1798077.1 0 0 658204.5 0 0 603647.7 0 0 0 528200.4 0 0 0 0 0 0 0 0 0 0 1969229.5 2191796.9 2212573.6 1406942.3 1731449.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 996102 0 0 1303356.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 490146.2 858886.9 2476160.5 2507273.5 1193136.5 842870.4 0 0 0 0 0 0 0 1038007.3 0 0 0 0 0 0 0 0 0 0 0 0 1643521.8 2021738.5 0 0 471702.5 649083.3 0 0 0 728731.8 0 0 0 0 0 654182.3 547867.4 0 0 0 0 603012.1 1229354.7 1365483.1 0 574.058_71.3 C12318;C17093 dTDP-3-amino-236-trideoxy-4-keto-D-glucose;dTDP-3-amino-236-trideoxy-D-threo-hexopyranos-4-ulose;dTDP-3-amino-4-oxo-236-trideoxy-D-glucose;dTDP-3-amino-46-deoxy-34-dehydroglucose M+2Na-H;M+2Na-H Multiple NA;NA 574.058 71.3 2;2 574.2905_44.5 0 7725793.5 9018945.9 8985323.6 0 0 0 0 0 0 17838856.3 0 0 0 0 0 0 0 3852152.6 3068416.1 0 0 0 3335162.8 0 11243035.7 11333843.3 9880589.6 0 15851963.8 0 0 3565951 0 0 3349244 2732907.5 0 0 0 0 0 2412438.9 0 0 0 0 0 9810275.8 10794090.6 11814197.2 10558130.6 13260680.8 12744149.6 5747892 0 1835609.7 1118983.6 0 6669461.8 0 6832665.7 3644882.6 0 0 0 2575248.5 0 0 0 7651519.8 3797115.1 1959584.6 3239774.1 13323858.6 13030639.4 0 2556107.8 1763343.1 0 9622224.4 0 0 887915 1487061.8 1199670.2 864814.1 0 2427009.6 0 942172.7 10703184.3 2415133.7 0 0 0 0 15003239.6 15282958.5 14960861.8 12753884.6 13952734.6 14415074.8 2237176.6 6429479.4 0 3290833.8 594265.9 639944.1 0 0 4213499.9 0 0 8724933.5 0 5219076.3 8238048.4 0 1046838.4 0 7248374.6 3765483.7 14407713.8 927708.4 0 0 0 6629532.6 0 0 3315818.2 1525265.3 0 0 4223307.8 0 0 2178357.9 4298372.9 670823.3 0 1808146.7 0 0 0 16122455 15003169.9 13822833.3 11502184.4 11161643.6 10633385.1 1526193.2 3607423 0 0 3549323.6 0 1633863.7 0 0 1402314.8 3804928.1 0 4656610.6 0 0 0 8753767.6 0 0 1623213.6 0 14774435.6 13004607.2 5936122.1 0 0 0 1025559.9 2877849.9 0 1677559.2 952639.5 0 0 0 4642501.3 0 0 2945171.1 0 0 0 0 0 16767121.9 16069280.6 14715152.4 12002797.5 13817307.2 12421389.6 0 0 0 0 0 0 0 4842968 1340188.5 1527766.5 0 0 797543.6 0 0 0 928214 2033332.5 729131.8 0 13449908.9 14244134.1 0 0 8050297.8 0 0 4975203.1 0 1946154.2 0 0 0 0 1059933.2 0 8194329.3 0 2096914.4 0 0 13743843.8 13051017.6 13212105.6 0 574.2905_44.5 C03183 Z-Gly-Pro-Leu-Gly-Pro;Carbobenzoxyglycyl-prolyl-leucyl-glycyl-proline;N-(Phenylmethoxy)carbonylglycyl-L-prolyl-L-leucylglycyl-L-proline M+H Unique NA 574.2905 44.5 2 574.3835_25.8 0 2084367 6061462.3 0 0 0 3481135 0 0 0 8806567.4 3861974.6 0 0 5649057 0 0 0 0 0 0 5588364.2 0 7590384.7 0 0 22068195.2 1982206.8 0 0 0 0 0 4540586.8 951349.7 0 0 4900478.4 2567873.5 0 0 0 0 0 0 7553635.1 0 0 5036080.7 4869718 0 0 1991499.1 11869752.4 0 0 3538765.5 0 2755889.4 4889096 0 15265734.6 579481.6 0 7622285 0 0 8824287.2 5921626.5 10424098.8 0 4765841.5 0 0 4454762.7 0 4937317.7 0 0 0 1841376.6 0 0 0 0 0 0 343058.8 0 0 10703980.5 0 9388736.1 1619262.7 0 0 0 2577268.9 0 0 0 6573290.5 12054731.1 0 0 0 0 0 0 0 4666188.5 0 0 0 0 4521126 0 4086610.8 0 0 0 0 0 0 0 0 0 6663683.2 0 0 10793181.9 0 0 0 0 2930807.3 3802262.9 0 0 0 815499.9 0 0 1112356.5 0 0 0 0 0 0 0 0 0 2992794.4 0 0 0 0 0 0 0 0 0 0 4734791.4 0 0 0 0 0 0 11043868 1966148.9 0 10330720.6 0 0 0 0 0 0 0 0 0 0 0 0 0 2096193.5 0 0 0 0 0 0 0 17554126.8 0 0 0 5095697.5 0 0 5544119.3 0 0 0 9939109.3 0 5675214.8 0 0 0 0 0 23059414.2 0 6711106.8 0 0 2648121.1 0 3493299.4 3942576.7 0 0 5460658 0 0 0 0 0 0 6707226 0 0 0 2273965.8 0 0 0 0 0 4562358.7 5153579 0 0 574.3835_25.8 - - - - - 574.3835 25.8 4 574.4536_25.9 6022859.8 7514773.5 0 3566785.3 3582098 26319405.7 17658426.5 13290640.2 29537502.5 29778775.7 8874357.9 12722020.7 0 0 14381460.8 7985195.6 3738997.3 7533873.9 12461876 14898745.4 17165094.8 19626314.2 16909042 6129716.7 13323483 4954902.7 4794423.7 7262482.2 12802296.4 11018243.4 3790897.9 16732037.4 30812261.3 13759045 478748.4 22509221.5 5495847.1 13044659 12405933.9 0 10689125.8 25954820.7 20917485.3 10354399.8 27215539 32165992.9 13931995.2 10389918.4 0 0 0 0 0 0 12858841.8 8330460.9 10440003.8 5232011.7 6408223.6 18657265.7 2531731.1 9486815.7 6091589.4 14975994.8 2187058.7 13581038 28671722.2 7762872.7 12258127.1 7176733.4 8287203.7 4197707.6 28674315.8 0 2983625.7 0 0 37833510.7 15209060.9 11940860 9521342.3 11869420 3124884.6 19158964.6 23671320.8 25114052.6 24992770 0 13095674.4 0 3827574.3 9979329.8 4348217.6 0 26837516.8 15875140.7 23155758.4 0 0 0 0 0 0 23542226.7 7937605.3 8179860.3 7920618.6 5652238.4 6144329.3 25693574 0 9129703.7 9022468.4 5860389.1 17265498.3 13690799.5 37423955 5078767.7 8544726.5 34837696.6 4782162.1 11603301.6 13374045.7 0 27167980.4 3833686 10572122.6 9247426.4 11194033.6 17457761.4 4594504.6 19665009.1 7597382.9 16082110.5 2877400.7 9783591.5 4740676.5 0 26918974.1 15916122.1 15482888.2 18253193.7 4669032.8 3593387.7 28445601.2 0 0 0 0 0 4762967.8 0 12193981.9 0 16916912.8 7421815.3 4899539.7 8501303.7 7411502.8 8712724.4 11121847.2 34033523 7251621.7 10407026.6 2675095.7 14881229.6 26686325.2 10537629.3 29606957.8 4739946.4 11741711.6 12110626.1 9549447.6 25489498.7 0 5382477.4 11499222.7 5423145.9 6258922.9 12174072.7 43329276.1 9635328.9 5423560.3 8322148.5 14547828.5 7519366 17965926.9 9357828.7 4189371.6 14343462.3 20113506 4827738.6 23971495.7 22551135.8 19567025.5 12433307.9 1665916 0 0 0 0 0 12980915.5 45799999.3 20625999 14099104.4 8716282.3 8278428.8 14620503 6222338.9 13825024.2 23015870.8 20325933.2 9881604.7 10870152.7 14750559.9 23224900.9 6483002.5 5489027.4 22888329.5 16285876.7 10949278.5 0 0 44177532.6 9751808.9 3356077.4 11462345.4 7391234.6 9387214.8 8132719.2 7484121 8773299.6 0 0 12005088.3 11810659.3 10994040.5 6853244.2 8988765.5 7358501.2 16307281.1 10460922.2 0 0 4852641.2 5127695 574.4536_25.9 - - - - - 574.4536 25.9 4 574.4787_26.3 5625863.5 16880680.9 9704936.9 0 5892966.6 10557302.1 7333340.1 4105685.9 17237969.6 8553089.8 0 9785910.9 7193159.4 6866917 8820227.8 6715677.8 3204366.8 5581109.8 3718474.8 9313792.7 12911010 0 6817797.8 0 11103178 0 0 4416257.1 6964198.4 0 6127415.9 4902878.8 12427668.8 13774246.9 6873104.6 10323063.6 5328022.9 13105713.5 8950275.3 12004540.6 15582959.2 9509039.8 13239989.6 10657723.6 8252098 8589494.2 12002189.2 10344545.9 0 4760624 12452848 0 0 0 4952175.2 1544894.9 11127376.6 10319588.3 9326549.8 10730499.6 7604355.8 7022684.9 3869218.6 0 7747774.5 12542889.7 12389821.3 6627814.1 11781107.2 8102878 6007946.7 17437670.4 13949215.3 9307053.4 0 0 8688548.3 13170635.9 0 5118930.9 12169140.1 0 2510741.9 9892839.5 0 13593033.7 0 7097496.2 10451103.2 13731823.5 8217305.1 12831736.2 8330180 6379024.8 0 0 8161930.2 0 0 6562710.4 6992539.4 0 0 7981817.7 12186400.4 6590521.6 5678223 8071748.9 16117693.1 12548482.1 10906835.7 11496599.6 11167135.4 4408980.8 0 0 0 7127303.4 6739666.9 0 5003813.2 6255895.6 16770786.8 0 10520185.6 9769358.4 0 11771315.3 5767421.6 9569901.9 6181008 13163945.7 13654710 12337445.6 8931852 8679825.7 9340162.9 511198.8 7704935.9 17632131.9 9997014.1 0 4595851.6 9027209.1 0 8562437.8 0 0 8064275.1 12523540.1 0 0 8828656.5 4930876.7 12544300 4943147.1 6085384.1 0 5362541.6 6317114.5 8780071.2 0 6042013.2 8724702 8269488.6 10601295.2 18510384.1 12880860.5 6487009.9 5240214.8 9297618.1 8045628.7 9422651.5 0 0 3535742.6 7457049 6385159.9 6585303 12501894.3 0 11567215.1 14392878.8 5313275.7 16173190.9 7057285.7 0 14206982.3 3021776.1 7199311.1 9163093.7 4476678.6 11655378.4 13073107.6 7390322.9 9140957.4 0 0 7799744.3 8470717.1 0 0 10997493.5 22128096 8019515 6648748.6 11355073.7 6963253.7 9387572.8 4782311.4 15020028.6 16489933.4 8952445.6 5146476.8 8326768.4 0 16059810.6 7766313.1 5991532.8 9602166.2 12692600.8 10791825.5 0 0 13987015.1 6259521.3 6283608.9 10069452.6 7805100 8046621.6 7127624.1 8269036.5 9315792.1 11414621.8 0 7736591.5 8811441.1 7083767.7 5768150.8 10963626 5948627.5 10784596.4 9395491.9 7530662.4 0 3973789.8 5318900.7 574.4787_26.3 - - - - - 574.4787 26.3 4 574.6131_56.8 2154015.7 11541291.1 8955863 8738701.5 3390825.1 4570980.3 3777543 3060457.8 3752636.2 4071902.9 3672809.7 3051340.7 3102827.8 3978436.2 2684366.1 3036062 3982033.2 4090446.7 3499175.7 3742821.1 3577824.3 3905589.3 4159656.2 3004370 4226568 9236407.8 9714751.1 6799531.4 4341025.1 5280739.1 3575709 4903153.8 4089905.1 3767842.1 4105732.4 3162871 3636432 4005982.5 3917992.7 2917514.3 2225896.4 4929483.9 3528885.1 3383566.3 2905915.1 3047454.2 3107845.9 4068837.8 9167234.2 8742817.2 10646591.5 12638323.6 9389165.8 9625993.1 3357199.8 4098072.9 3553146.8 3219762.3 3444476.8 2996531 4036208.6 3282037.8 4199007.5 3309329.7 3691612.4 3371663.9 4866888.8 3399344.1 3728400.2 3501958 3332004.8 4428226.1 3217385.1 3098946.1 9400983.6 9089878.6 3065571.3 3386062.1 3591351.3 3526673 3623068.4 2883689.3 3906304 3575271.4 3013569.5 3628280.2 3003371.6 3139162.6 4001978.1 5514269.8 3672524.3 3492261.8 6313654.1 4036123.7 3457736.5 2901133.3 4439038.9 7991400.5 8042812.7 10178593.7 10977431.6 9165333.6 9275582.6 3606805.5 4003879.2 2687907.3 3314922.2 3669945 4674963.2 3539258.9 3735666 3363253.6 3152789.3 3357555.3 3657696.3 3358830 3325759.9 3271886.5 4092755.1 3677389.8 3601998.4 3559874.1 4405857.3 9830928.3 3329520.3 3492342.5 7539551.4 3446738.7 3248233.4 3333327.5 3444093.8 3954795 4393463.6 4103371.9 4350353.5 3847434.2 3177585.7 0 3833352.5 3259331.6 3330972.7 3123107.5 3877755.9 3169241.4 3836151.4 3595298.9 9445059.5 9705915.7 11134149 12372296.5 12189732.9 6440313.4 5077471.6 3350784.7 4960623.2 4047873.4 3717937.1 3580369.9 5244808.8 4073624.7 4259759.4 4163928.2 3929478.4 4054057.1 4568771.7 4238886.5 4070736.8 3461379.2 3922373.3 3663145.3 2983281.9 3196168.5 3470635.4 9085384.1 7334199.6 2802538.5 3351656.4 2824257.2 3223953 4074053.8 3437870.6 3047712.7 3250330.3 3344662.7 3675015 3508838.7 3093694.3 3842187.9 3059064.5 4061413.6 3262806.9 2566724.2 3244535.4 3758185.8 4530703.7 3959335.6 9141661.9 9079526.8 9764305.3 10624821.7 9260184 9316811.9 3063402.1 3958121 3204236.4 2614835.4 3654944.4 3093793.2 3511997.7 3018301.5 3247054.6 3679949.1 6563844.5 3199191.3 3582105.6 3357631.6 3459353.3 2518461.1 3988633.4 3065175.5 3559935.3 4261373.6 9670888.8 8815538.3 3410862.6 3340230.2 4104765.4 3874047.2 3271961.7 3247177.9 2977030.7 7195646.9 3461117.6 3272110.1 0 3313377.6 3633247.3 3415546.1 3714757.6 3790704 3707022.2 5011600.5 3178566 8477993.1 8675997.1 9258255.7 3086388.1 574.6131_56.8 - - - - - 574.6131 56.8 4 574.7026_55.9 2737008.1 3552515.6 0 0 4203401.7 3982556.4 3792364 3777310.1 4095144.6 3989783.7 3178534.6 4256762.2 3967337.7 3979819 4264516.5 4360493.6 4296026.5 4058936.2 3632085.4 3746736.9 4015581.5 3937108.4 4139989.3 3500763.5 3561303.1 0 0 3270385.4 3744900.9 4251028.4 3802004.3 4105037.2 3332111.2 4317192.4 3827356.8 3701958.4 3487803.3 3716712.9 3592037.4 4155126.7 4537024.5 4496523.7 4177287.9 4579312.7 4001723 3497542.2 3620097.3 4109822.5 0 2064247.5 3010159.3 0 3018938.4 0 3654271.3 3966144.8 3518610.7 4007194.8 3806106.7 3441681.4 3689920.6 3182224.6 3408589 3253529.4 3096848.9 3366907 4250674 3698510.5 3707795.8 3444522.8 3348999.5 3673269.7 4474817.1 3751147.4 0 4732057.5 3986472 3809814.1 3824389.7 3443852 3673790.8 3491417.8 3042730.3 4213833.4 4180441.2 4006765.1 3606992.1 3822166.3 4824347.5 4367431.1 4203951.2 4247601.5 3363199.2 4537762.4 4106343.9 4088339.1 4141531.2 2683698.7 3615678.2 3225586.7 0 0 3417511.5 3586016.5 3939365.8 3887594.6 3973363.7 3336972.3 4003347.2 3171940 3893840 3919174.3 2872256.9 3512127.1 3732954.9 4116608.3 4065006.8 3380855.2 3882605.8 4322309.6 4444793.8 3046459.5 4595047.9 4717061.1 3734261.2 4083630.7 3135712 3970482 4093145.3 3926440.7 3207772.4 3746273.7 3884307.1 3504708.4 3833354.6 3955508.2 4349030.2 0 4099833.3 3821279.4 4003911 4408862.2 4672880.7 4105509.2 3820248.3 3123972.1 3194061.6 3278453 4235644.3 5619079.8 4006334.2 0 3750011.3 4140396.5 2074862.6 4305918.7 4115901.7 3898938.5 3558332.7 4053715.4 3962148.8 4289112.1 4123196.1 3763829.7 3357511.3 3219265.8 3989287.1 4182160.8 3686186.6 4051373.6 3897653.7 3497966.3 3265130.6 3284387.4 2882244.4 3765907.9 3816939.1 3661989.2 4056441.1 3496999.9 3338514.1 4053532.6 3986215.4 4136231.7 3910786.9 3694426.7 3536317 3686159.2 3746177.8 4161831.1 3817111.3 3803912.7 3841289.1 4087786.4 4090635.6 4139471.2 4275286.8 0 0 5045115.9 0 3868652.9 4210124.8 4241491.6 3520362.9 3898913.5 3581498.9 3340100.6 3226851.3 3465217.7 3584771.8 3884416.8 3059618.2 3633809.9 3401093.8 3828213.9 3771057.1 4091238 3543039.2 3762914.5 4303546 3565106.3 0 3209019.4 3367314.7 3727062.9 3606907.5 4282494.8 4395117.8 3547596.1 3721582.3 3319509.6 4240972.8 3952338.8 0 4337431.5 4181425.5 3768840.9 3614665.3 4037292.9 4083892.4 4812684.3 4479823 2563691.8 0 0 4265140.4 574.7026_55.9 - - - - - 574.7026 55.9 4 574.7119_58.5 0 3601148.4 4508889.7 3682741.6 0 0 0 0 0 0 0 0 0 7186446.5 0 0 0 0 4502797.3 0 0 0 0 0 0 4510564.4 3497221.1 0 0 0 0 0 0 0 0 0 2846544 0 0 0 5271397.1 0 0 4042606.6 4535233.7 0 0 0 2912275.5 3163465.1 3700006.5 5344855 4029064.7 4176851.1 0 0 0 0 0 0 0 0 0 0 0 2535519.5 0 0 0 0 0 0 0 0 4934736.4 4338821.2 0 0 0 0 0 0 0 0 0 4120661.9 0 0 0 0 0 0 0 0 5092128.4 0 0 2734943.6 1985265.3 3275304.4 4059207.3 4047318.1 5189421.3 0 0 4110866.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4167097.7 0 0 4653137.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2481333.9 0 5603559.9 4309593.8 0 5991614.1 5449336.9 0 0 0 0 0 0 0 0 3653189.4 0 0 0 0 0 0 0 4631918.4 0 6040497.3 0 2227414.1 3013672.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2576940.5 4881040.2 6251746.8 3700538.4 3444082.7 0 0 0 0 0 4287410.7 0 0 0 3488664 3923676.7 0 0 0 0 0 0 0 0 0 4781762.9 3063274.4 0 0 0 0 0 0 3256717.4 0 3662494.2 3204081.6 0 0 3774293.4 0 0 0 0 0 0 3860005.8 3619172.1 7226695.2 0 574.7119_58.5 - - - - - 574.7119 58.5 4 574.7938_57.5 4200930.8 5876055 5029835.6 7091844.8 5273667.2 4563722.2 3709808.1 2475278.1 4635398.4 3978857.4 4471433.3 3943812.4 4951497.5 3633892.8 3583413 3339629.1 3689499.2 4041356.4 4209122 3195408.1 4735644.1 2905889 3234062.9 3696203 4968678.1 6433984.7 4241241.5 3303326.3 4226106.7 5645107.7 3890059.3 4315140.7 4632949.1 2844218.7 4621199.6 4127139.4 4390919.2 4242566.1 3020164.9 4724398.8 5240693.5 3005357 3369891.5 5520188.4 5329802.2 5875539.3 7148744.9 7188064.6 966264.1 557934.8 6674221.2 8613661.5 0 0 4132160.1 4582234.3 4191232.8 5137706.2 4054562.9 3042225.4 4593321.8 4266632.1 4932662.9 2911491.4 3722588.8 5739578.7 4824078.6 3900607.9 5746840.2 5185907.6 4162974.2 5243654.1 4261463.9 5425065.2 1870966.5 9214750.4 3643017.4 3586559.2 4292572.5 5151795.3 4775981.9 3072838.7 6645995.7 3652324.9 3768129.2 3634058.5 4772542.2 3539170.7 4412512.8 4144765.8 3923665.9 4012781.7 3964404.9 4099186.4 4815081.1 3282160.2 3808638.7 1537454 4194901.1 4630265.1 5117565.7 6710574.5 3210984 3231235.2 4281566.7 4281473.1 4609082 4705683.4 4623942.6 4326347.1 4505624.1 4032362.6 4204336.9 3917380 4932428.2 3944824.3 4523995 3316825.2 4001459.6 3992049.7 3771227 4724323.1 3485499.7 2913838.7 4674602.1 4333681 5946168.1 3335640.3 3407649.4 3657007.5 3410430.8 4137058.3 4783660.3 4455432.3 4585812.2 3851328.1 3573480.6 12534092.1 3287310.7 5390580 4748796.2 3968096.2 4395063.9 3963061.5 4688396.6 4070193.6 4388009.9 7416837.9 5652729.6 5923272.7 2780960.2 905896.8 2286067.1 2919086.8 6822617.9 2340457.5 4565175.1 2702010.1 3920783.1 4634172.3 4259224.3 5200250.5 3704503.5 4830353.6 4360528.5 5593623.4 5554900 4843385.3 3557997.5 3731945.8 4100587.3 4666278.5 4065826.9 4886795.8 2805899.2 4601768.7 4861160.8 3273450.1 4395626.2 4778322.8 5382374.9 4835476.2 4276201 4267573.6 4163257.8 5141762.6 3737171.3 4865591.4 3652663.6 5015866.1 4185519.6 3757050 4625192.3 4603401.9 3833781 3680203.1 10821472 4668479.3 3640891.9 3891996.1 3613983.7 2643965.1 4310259.1 2888326 4598139.2 3481976.1 3597725.6 3142052.2 3103229.6 6864686.2 6593458.3 5108339.4 3609367.6 5525895.1 6556063.5 4415429.2 4896498.5 2767346.4 4466309.3 5739851.9 3587660.8 5307523.7 6155452.7 6116918.9 5074868.4 3832742.8 4149689 3626449.8 3459686.5 3961431.3 3473454.8 3463826.2 3970629.2 2998361 0 4549298 3858460.9 1925923.7 4728632.1 5382377.6 3612368.4 4655616.9 4291130.6 6097546.7 4479663.2 6673883.7 2937627.3 574.7938_57.5 C08921 Aescin;Escin M+H+NH4 Unique NA 574.7938 57.5 4 574.9619_59.5 0 0 2408241.9 2806750.8 1618793.7 2424990.4 4492890.8 4602282 3363055 2155600.2 5286238.5 3986930.6 2322246.4 2948661.1 4477282.5 2999744.8 3049296.6 2220735.2 2998610.3 3259665.2 2524302.2 3798326.2 3278272.9 3724672.5 2358918.7 3798371.9 3542862.4 5191981 2809312.3 2573531.8 2867679.9 3239431.1 3381895.8 3286834.7 3719116.7 3320193.3 2395343.3 2928044.1 5468976 2065942.5 1060965.2 2647867.2 1998190.1 1364814 1760978.1 2920613.6 1189319.2 1356039.6 3133797.8 3024345.6 0 0 3102105.7 3602192.4 2884402.7 1837680.5 3612282.8 2503886.3 3091548.7 3915123.6 2189178 3615210.5 3966079.3 4548793.4 4399974.9 2837357.9 1880116.8 5425240 1896659.8 2578633.3 2757797.4 2396594.8 1102431.6 1779593.2 3019901.5 3028993.7 2500529.2 3242466 2369712.6 2567189 2278952.8 3698805.1 2032406.5 3651238.3 3652736.9 3740799.1 1443552.6 2990916.4 2723875.7 4059195.6 4844098 2207473.8 2908058.4 2785828.1 1737966.2 4648774.4 1501230 2012358.4 2701449.1 0 0 2531726.8 2441331.2 5471955.9 1875151.4 3529487.6 2225390.7 2473861.1 2326513.3 2069236.2 3560886.1 3865056.4 3702050.5 2833493.6 2057194.2 2170261.8 2450821.4 4476510.2 3894738.7 1521154.9 3988016 2992445.9 2130026.6 2318948.1 2294057.7 1750383 3737146.6 3606968.9 3720836.6 3751097.8 4456734.8 1741110.1 2147738.1 2360455.3 1760062.4 4377371.8 4507285.1 0 3989069.7 913253.5 3269813.2 2018841.7 3390937.6 2512299.5 2710255.4 4273576 3580946.4 3983012.2 0 0 3614360.1 0 3631391.9 4540683.5 3412873 4531830.3 2632500.4 3559972.3 1366431.2 2396984 1818066.5 1477678.8 2480962.8 2052785.9 2375814.3 2907300.7 1896410.1 2325009.5 6187456.4 3914631.6 3939566 3197992.7 3618224.4 2589901.6 0 3217648.4 2107304.4 4256543 3026736.4 2621404.4 2927356 2523585.9 3369012 2196249.6 3826104 2545153.2 5143157.6 2777077.4 4091171.1 1225424 2258452.3 3748947.8 1551514.8 2626283.3 3005026.1 4006960.2 2962657.8 2482187.5 0 0 1174600.6 1681266.7 3262432.8 4600828.9 5278451.5 3925489.9 4315896.9 4376567.1 4536701.2 1689615.7 2914886.9 3841049.6 3355079.4 3795533.4 2959407 3743753.9 3169682.6 3069738.9 2147872.8 3278228.8 2282704.1 2511993.8 1779544.7 2212358.3 2861330.4 3859188.6 3472023.8 4266339.9 3572102.5 2557133.7 1992947.6 1938036.3 3038155.3 2873878.7 0 1833553.1 2672153.2 4640430.7 2703374.4 1937679.2 3855370.2 2725421.7 3004388.7 1028661 1368998.4 0 2064316 574.9619_59.5 - - - - - 574.9619 59.5 4 575.294_43.8 0 2236270.2 2316975.3 2199314.7 0 0 0 0 0 0 4199848.5 0 0 0 0 0 0 0 1247583 0 0 0 0 1254232.1 0 2922522.3 3191267.6 2343218.1 0 3918483.6 0 0 1063939.5 0 0 903878.8 0 0 0 0 0 0 0 0 0 0 0 0 2751718 2802819.4 2727192.7 2335159.4 2156712.4 4056145.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2915892.6 2182514 0 0 0 0 1617582.7 0 0 0 0 0 0 0 0 0 0 2097312.9 0 0 0 0 0 2959708 2809283 2742122.1 2958552.4 3047178.8 3211595.9 0 0 0 0 0 0 0 0 0 0 0 1763958 0 0 1412359 0 0 0 1634246 0 3731420.3 0 0 0 0 1023181.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3601161.9 3602766.2 2734472.1 2499790.2 2673262 2351860 0 778642.7 0 0 0 0 0 0 0 0 0 0 747697.6 0 0 0 2193706.6 0 0 0 0 3907449.7 2667278.8 1611781.4 1821209.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3884475.6 4101733.1 3230601.2 2614678 3052780.5 3318049.2 0 0 0 0 0 0 0 829642.4 0 0 0 0 0 0 0 0 0 0 0 0 3520643.1 3493001.8 0 0 1064977.4 0 0 0 0 0 0 0 0 0 0 0 1946291.8 0 0 0 0 3707366.4 3500554.9 3260133.8 0 575.294_43.8 C03183 Z-Gly-Pro-Leu-Gly-Pro;Carbobenzoxyglycyl-prolyl-leucyl-glycyl-proline;N-(Phenylmethoxy)carbonylglycyl-L-prolyl-L-leucylglycyl-L-proline M_[+2] Unique NA 575.294 43.8 2 575.4671_26 47970208.9 23461054.9 80480224.7 80948942.6 45570956 251275319.2 205423619.9 172808053.4 166693264.6 277898832.7 74948164.6 159849227.9 21149002.3 22539017.2 105922308.8 108418861 59450977.8 67967367.1 106761638.1 78413943.9 139716013 117238884.6 186399572.9 53025842.6 98720879.4 85661139.5 78356227.3 83348719.3 114401564.7 69946609.9 67773115.3 175125832.6 195270811.1 117673016.7 23263898.9 144401088.2 65812645.7 101302874.1 94412207 47393901.3 99147284.3 198611183 158160449.2 51993173 235859942.8 266122865.5 155207695.5 86745802.1 76343119.4 82223553.4 58076924.6 53742616.8 78175926.8 74276595.2 92978596.5 99711808.8 72727877.2 67894342.4 86521258.3 110133517.2 49090809.1 106430238.1 104226369.1 87128717.5 56097411.6 118441835.4 309321761.4 81322237.4 139133382 68096912.1 100134473.1 74741896 192436025.2 73136641.5 90222350.6 85758082.9 45635649.8 206696186.1 161098817 120465938.6 91010372.7 100082418.7 55738005.5 103400186.4 226718749.9 274893371.6 255069906 53681799.9 107196231.1 55213464 63326367.2 101289216.5 70108217 55178036.2 120862721.9 166255616.5 301250428.3 81436348.2 66535375.5 59182238.3 33921979.3 71248218.6 72360319.2 161479722.9 113630990.4 82957904.3 74802883.6 64092395.2 104163160.6 221163721.3 70859475.5 116050261.5 107487555.8 120481586.7 146238397 83409087.9 238869869.6 70516212.7 78339499.2 234117574.6 46537818.8 104233128.8 135194166 72938661.7 178848805.6 54598213.4 158073814.9 101235041 107498412.8 168804402.1 36770968.4 286162670.2 82849345.8 138457528.2 43864454.9 139879482.6 55467454.8 0 211233625.5 89051061.9 182271400.5 128316988 50236477.7 33640119.9 208309299.6 67509348.3 65159789.9 50771264 68056885.9 49274201.3 75582042.1 67552469.2 120858113.3 17459438.9 150321664.1 56891962.3 61755179.1 67764862 59066130.1 77650318.9 92533115.6 257546488 71103438.9 139784527.8 39075702.9 98911403.8 248352415.2 115921479.4 232574226.7 53215039.5 97402559.6 113224624.6 86590934.6 101148482.3 77764575.7 44546178.8 122826389.9 61361110 95276081.2 122121871.9 287722695.6 70425075.8 102387315.1 89621892.1 204379917.1 63559118.7 122258815.4 123190388.5 42424996.3 96814060 192092489 44577390.3 211183153.6 232840374.9 172871589.2 102746264.8 63716094 76787484.7 57223930.5 53994326.1 83016423.8 76446489.5 131220399.8 352528733.3 148380249 118913410.3 117334952.6 95342484.2 103003529.4 73565829.1 147420103.9 183050695.6 187548187.9 94967201.7 109331069.2 85991609.2 218192230.9 75022669.7 54077363.2 181511280.8 185201343 118909370.2 63551292.7 59875822 335833158.6 111578025.4 51342902.6 75843766 93319889.9 69962183.9 94246841.9 71573930.3 51210107.2 83154669.2 10750381.4 95751909.4 110369504.3 105137680.5 65594298.6 120322069.4 63629097.1 156624665.5 114226547 70880671.1 81416188 66358977 64164353 575.4671_26 C07553 Vecuronium M+NH4 Unique InChIKey=BGSZAXLLHYERSY-XQIGCQGXSA-N 575.4671 26 4 575.5035_28.4 0 26267883.8 0 0 11057768.6 0 0 0 0 0 0 0 11080270.5 0 0 10597905.3 0 11271911.6 0 14563133.7 11993762.3 0 0 0 0 0 0 0 0 0 25212159.5 0 0 0 0 0 10027562.9 0 0 16566306.6 0 0 7523127.3 22053543.1 0 0 0 10738599.2 0 0 20278531.7 0 0 0 0 5920029.7 0 7241846.1 0 0 0 0 0 0 0 0 0 7720693.4 0 0 11715201 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9581128.9 0 17797403.8 0 0 0 0 14357801.8 0 0 0 24259824 20528844.6 0 0 0 0 16674333.6 19939444.6 0 0 20385301.1 13282009 0 0 0 0 4758524.7 0 0 11776413.5 0 8264538.4 15519486.6 0 8992063.4 0 0 32663492.6 0 0 0 0 0 0 0 0 7632420.7 0 13509605.2 0 0 17390468.5 0 6661724 18488300.2 10949284.5 0 13638123.3 0 0 0 14640003.3 0 0 9448491.7 5788839.9 0 0 0 10218869.4 12069159.4 0 0 0 0 0 6880892.6 0 0 0 0 0 9615413.5 0 0 0 30005123.2 6194792.3 15297208 0 14410596.3 0 0 0 0 0 15843296.2 0 0 0 0 0 0 8265881.7 0 0 0 0 0 0 25296478.2 15713806.7 0 0 0 0 0 0 0 0 1612473.7 0 0 0 0 9551554.8 0 0 0 0 0 0 0 0 0 0 0 0 0 21763314.4 17697947.2 0 0 0 0 16231400.1 0 9545895.9 0 22435761.9 0 14391767.6 0 8921009.9 0 0 0 0 22559831.5 575.5035_28.4 - - - - - 575.5035 28.4 4 575.793_55.2 1976687 1705344.4 2877120.7 2455208.3 3789777.1 2688212.8 3100925.4 3810877.5 2730342.5 2798234.2 939454.1 2572721.4 1777113.8 3018786.5 2192561 2508440 3516230.2 4447765.5 1144470.9 4198967.8 2052106.4 2774436.2 3035756 2516106.1 2433318.1 2334033.5 2717707.3 945946.6 2867917.4 2717531.5 4164564.6 3967194.9 2812870.8 1363543.3 5324736.7 1804508.7 3325980.2 2565560.2 2927961.4 2928866.1 5008076.9 2572700.7 2400793.8 4227317.3 2125680.8 2580090.5 3155243.5 2908355.8 1945178.3 1722644.3 2569322 2852157.5 2750828.5 2971921.6 2349221.4 1874045.2 2404047.1 2887803 1856593.5 3656139 6186087.4 5589005.6 1293286.6 2204265.1 3177940.5 3720568.6 3500498.5 2614658.6 2250725.5 3406402.7 4819349.5 2793320.6 2066512.8 2930143.9 3028927.2 2545951.6 2417726.6 2958207.2 2419801.2 3158136.2 1501275.1 2993643 2633962.9 1841809.7 2376004.3 3821646.4 2341886.2 1379921.7 4175820.3 2633399.3 3437136 1492617.6 3343199.1 1623759.2 2302969.6 2279173 2495127.8 2149728.3 2051837.1 2543259.6 2388713.8 2524853.9 2005802.1 2044391.8 2118090.3 1207235.9 3980774.6 2316980.6 3243902 3828553.6 2975146.5 2324892 3277841.3 3362112.3 3327380 1583478.8 2650673.3 3915952.6 1988791 2563615.1 2434706.5 5456538.1 3204995.4 2229484.3 2872093.4 2638807.6 6728696.4 2964941.4 2290224.8 2799450.8 2381872.2 2027994.1 4165059.8 2543024.1 2762219.4 1464999.4 2961989.7 0 2513530.2 2654612.1 2646221.3 1527620.1 2525052.7 2407215.4 3125642.8 3275655.6 2808682.7 3068078.4 3643294.8 2353115.2 2422946.8 1327918.3 2341121.6 1671759.4 8621283.7 2149107.6 2650467.4 2886850.8 2818857.7 3205103.5 2545609.4 3382298.4 2484992.5 3139846.4 3422526.3 2979427.3 2867790.6 2163888.8 2720230.7 2843450.8 2972867.3 2434062.3 1963009.7 2848867.4 2218656.1 2516226.2 2778349.8 3385759.5 2607913.4 3172334.7 2908413.8 1762056.9 2186348.5 2779146.5 3812200.8 3384282.6 2207023.2 2155792.7 2049353.4 3002909.3 2935621.5 2914958.7 2839323.2 3991521.6 2099639.6 2853565.6 2947070.7 2982476.5 2583630.8 2744935.8 2013461.7 1985537.9 3783361.8 2230319.1 2383161.3 3707568.1 4253504.1 2771403.3 3075797.7 5127520.3 2735049.8 2840582.2 4067794.3 3761485.9 4367099.5 2450948.3 4198086.3 1800083.3 1373607.5 2895282.9 3025818.4 3947705.4 2387152.6 1982189.2 2923393 3692880.3 2268738.7 3625234.4 1120579.2 2752207.7 2310607.5 2992105.1 1498657 1482845.3 0 2397348 2728752.9 2968928.5 2497173.8 2573203.4 2718868.3 4272105.3 2495781.6 1893281.7 1345193.4 2184147.3 2166457.6 575.793_55.2 - - - - - 575.793 55.2 4 575.9374_67.6 0 2474513.3 4072340.2 7700331.2 5753343.5 546730 1070251.5 1204262.1 0 0 0 0 1687777.3 0 0 0 3177169 0 0 991226.4 0 0 1007508.3 0 0 6201872.8 5267490.8 0 3643752.6 0 313420.2 331425.2 0 0 0 0 892937.5 0 0 0 0 0 0 856733.1 0 1201540.3 0 0 4235469.7 0 2524251.7 3351860.5 10585944.9 2918079.7 7343441.4 4003160.2 2433254.8 484668.6 443551.9 873079.8 3242155 967317.3 1042834.7 0 1858063.2 1847118 1650452.7 1136659 0 675955.8 0 1120980.6 0 1528912.6 5884051.4 535285.9 0 5391716.8 4724770.6 0 1010298.7 1960965.1 0 0 0 3421119.9 0 0 1914605.4 0 1539538.1 1823803 1827255.2 0 0 1456490.3 0 2596031.5 0 1457536.9 1632572.1 3229977.4 315114.8 1784267.4 2183503 0 1483164.3 3559622.6 2072262.5 1333856.8 1564426.1 695977.5 0 729023.6 2431324.3 0 0 0 0 0 1115931.7 0 0 6653598.1 0 915732.5 7620618.9 3592409.5 0 0 3305981.6 0 0 0 0 0 1892413.6 0 864892.4 0 440263.5 0 890698.2 3335618.4 0 526566.9 0 3660048.8 8568616.2 2958815.6 6291498.2 0 1638574.6 0 2995751 0 0 3175858.8 267067.6 0 0 0 0 0 0 0 0 0 0 515761.4 0 0 0 0 0 0 3514695.8 2160480.1 0 0 0 0 0 0 0 270770.9 0 0 0 0 0 0 1497910.6 1285405.9 0 0 3811580.9 0 7624440.7 5094823.2 3002848.8 0 2947075.5 587814.2 0 0 3850422 0 0 0 668228 0 0 8531029.1 2435158.4 0 597601.1 0 0 0 0 329177.8 759729.2 1805556.3 6687628 709322.5 2475095.2 1194989.5 0 0 0 0 0 0 0 2939457.5 0 0 0 0 0 1553974.6 0 0 4937845.6 5377431.9 0 575.9374_67.6 - - - - - 575.9374 67.6 4 575.9596_68 0 0 0 0 0 1134306.4 2728767.5 0 0 0 0 0 0 0 3989587.1 0 0 0 0 0 0 0 0 0 0 0 0 0 925030.6 0 0 0 0 0 0 0 0 0 1585014.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 838521.3 1329133.3 0 1472577.2 0 0 0 1932012.7 0 2028699.3 0 0 0 0 0 0 2036848.2 0 0 879435.8 1267813.5 0 804918.1 0 0 0 0 0 1769979.7 4118587 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 562539.4 1034621.5 0 971563.6 1060704.8 0 1068062.7 0 0 1574488.8 0 1199589.6 0 0 0 0 1713760.9 0 3806084.4 1985598.8 0 2375247.4 0 0 0 0 0 0 0 1363839.1 0 0 0 0 0 0 0 0 0 0 0 3797168.3 2023558.4 0 0 0 0 0 0 0 0 0 3275160.3 0 0 0 0 0 0 0 0 0 0 0 0 0 1162896 0 0 0 0 0 0 0 0 0 0 3608624.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 965099.8 2578682.1 2428567.2 0 0 1230336.5 0 0 0 873447.1 0 1674513.9 3778955.4 0 0 0 0 2855124.8 1660729.3 0 0 0 0 0 0 0 3625271.8 0 1867277.4 0 5169275.7 0 0 0 0 0 0 1012012.2 0 2810710.7 0 0 0 0 0 575.9596_68 - - - - - 575.9596 68 4 576.2157_44.7 0 3379273.6 1489256.2 1560226.9 0 0 6261448.5 827342 0 884794.1 3641989.9 0 0 0 0 2705716.5 0 0 0 0 0 1996361.4 5730187.7 0 0 1547153.8 1418684.9 531769.7 0 0 6853028.5 0 0 62577.6 0 0 0 0 4117968.8 0 0 0 0 0 1422500.2 0 0 0 1258550.4 842381.4 3261570.3 3444216.4 6212510.4 1048520.1 0 0 0 0 0 0 0 0 0 0 0 0 0 860073.5 0 0 6558411.9 0 0 0 1376334.6 1247322 567725.8 0 0 0 0 1993560.9 0 1289115.8 432418 0 0 0 0 0 2528811.3 0 0 0 0 0 0 1766513.8 1765586.3 3306112.7 3194615.5 2307003.6 1908018.4 0 188279.7 1890128.8 0 0 0 0 0 0 0 0 0 942861.9 0 2099444.7 567717.5 0 5321333.6 0 0 1878064 0 0 7937850.1 1902490.8 1061697 5949153.5 2338261.1 325022.1 0 0 0 0 2713014 0 1971152.5 0 0 0 0 0 0 0 1488752.2 2111666.6 2645477.8 2235984.3 1099837.2 1224698.9 8714217.1 0 2103344.7 0 0 1698303.9 623408.2 0 0 0 0 0 0 0 0 0 1265004.8 2282441.7 7051592.2 1883973.4 0 1361506.9 1919352.4 0 0 0 0 0 0 0 0 0 2914116.5 0 0 867563.3 0 0 0 0 2568352.4 0 0 0 1233502.8 1630491.3 1871110.5 2604785.3 1568128.9 5743498 737580.7 0 0 3708854.6 0 0 0 1156922.4 0 0 0 0 0 0 0 0 2803441.5 0 0 0 1566701.8 1918016.5 0 0 3549.2 0 493598.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1973445.7 1584314.6 3446032.3 0 576.2157_44.7 C07206 Zafirlukast M+H Unique InChIKey=YEEZWCHGZNKEEK-UHFFFAOYSA-N 576.2157 44.7 3 576.2804_71.7 442085.4 0 1360628.7 0 3186199.3 0 0 3749417.6 19067.8 1029412.2 0 399991 0 191328.7 534577.7 452580.1 316982.4 271164.6 356098.3 296872.6 0 0 0 0 368238.2 3650620 14927563 1462593.2 0 0 786039.3 988628.2 618768.8 0 1274039.6 0 0 0 516165.6 257125.9 750667.2 721926 802529.7 0 687763.8 320329.8 694275.9 281045.9 3606512.6 672947.1 0 0 0 0 286069.4 257953.5 21266.8 1292826.4 0 0 241951.8 0 149109.2 58805.1 301254.7 745729.4 602522.5 1269804.2 0 0 1034567.7 0 0 808384.7 0 0 0 0 0 4359003.6 441318.5 708782 4420900.5 0 45803 3968167.9 278704.9 393094.1 0 0 481188.9 280729.5 0 0 0 0 0 4647801.5 0 0 0 542230.4 1473738.4 1286121.5 481384 418243.1 318308.3 506655.2 423796.9 0 0 405335.9 364487.7 456027.2 0 459390.9 395720.2 1130594.6 442715.3 526715 430268.8 0 440419.2 2487311.5 474655.7 526137.5 475315 438169.9 857797.6 364967.7 763019.1 0 930212.4 517671.8 404234.6 680804.9 501216.6 30821312.2 323318.4 415807.4 353047.1 457473.3 473494.5 391283.7 0 450281.7 0 0 0 3850038.1 14200155.5 3609027 0 0 0 0 0 0 0 0 0 0 0 0 1551664.2 8066862.9 0 0 0 0 1743005.7 0 0 2225026.1 157163 1878563.1 0 317655.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108019.5 432995.8 435421.2 232644.3 5602120.8 1946829.4 0 3656344.2 5430766.4 17686.3 0 1008747.3 0 0 0 0 0 0 0 0 0 228281.5 0 0 0 0 0 0 0 0 234723.4 0 0 0 0 0 0 0 0 0 0 9193405.8 0 0 0 0 0 335197 129085.2 0 699178.5 14116234.3 983028.8 194571.8 576.2804_71.7 C01550;C09368;C11301;C12235;C14921;C15325 Agaritine;(-)-Caaverine;Noraporphin-1-ol 2-methoxy-;Sulfoglycolithocholate;Glycolithocholate 3-sulfate;Sulfolithocholylglycine;Assoanine;3-Oxo-N-phenyl-N-(phenylmethyl)butanamide;6-Azaequilenin;3-Hydroxy-6-azaestra-135(10)68-pentaen-17-one 2M+ACN+H;2M+ACN+H;M+ACN+Na;2M+ACN+H;2M+ACN+H;2M+ACN+H Multiple NA;NA;InChIKey=FHXBAFXQVZOILS-JWOIRZCRSA-N;NA;NA;NA 576.2804 71.7 4;4;4;4;4;4 576.3057_44 2339443.4 0 0 0 0 0 1849940.2 343185.5 848621.4 0 0 0 0 1629254.3 132770.6 0 0 1048727.9 0 0 0 0 0 2229800.1 0 0 0 103232.4 2412376.9 1577677.4 0 2489067.8 1049630.9 0 2763788.8 0 1139434.7 0 0 0 203015.9 0 138440.1 0 0 418107.6 0 1472936.2 0 0 3937296.6 1302910 3070911.1 1477380.3 293531.2 0 35412.5 0 0 0 0 0 57818 0 1852866.5 2747958.5 136484.7 0 869528.5 0 1114260 132936.5 1270020.2 101277.1 3203970.3 8051807.3 324658.9 0 97166.3 0 878918 0 0 0 30312.8 430085.8 31106.9 0 391313.4 0 1540862.6 520770.6 551436.2 1206391.2 708294.5 175240.8 476219.4 2955389.2 3001254.7 641737.8 609075.5 7486535.7 0 1367786.4 1055492.2 204948.9 226467.9 767018 185256.6 859555.1 0 322597.7 195563.6 0 1275123.7 0 763605.3 0 287245.4 582220.6 0 484439.4 293437.1 0 334542.7 286635.4 0 224624.8 265427.8 0 356507.5 357174.4 249368.5 365452.1 237191.9 160519.5 276470.3 0 386909.3 257716.7 1106610.6 494908.5 2096771.4 193113.7 0 0 5897338.1 0 327328.1 211538.6 0 0 759458.3 363834.3 0 284673.2 292178 95619.5 403267.7 1152252.8 192146.4 238775.1 1093855.1 86948.5 1068335.1 244162.8 61382.1 90275.1 1182096.8 413452.3 87584.1 323310.9 3539367.6 400257.9 4478712.8 1840061 323169.5 325996.4 177203.3 407252.9 1045561.9 1347200.3 31732.3 268196.8 129843.2 0 0 555988.2 963328.3 667392.6 0 0 119690.7 203957.1 194787.3 948526.5 606160.2 8440506.2 558641.6 214034 321702.6 5336520.1 442951.1 577515.9 187915.2 0 0 133739.7 0 144691.6 352119.6 519319.4 1479803.4 0 122879.9 274345.4 2129224.8 0 287475.3 2193491.6 0 103099 0 0 835111.9 201797.6 247647.6 1055706.1 0 261158.4 119091.8 369608.6 146013.9 397427 0 297225.2 921696.9 200751.8 436055.9 158269.8 548339.3 114281.4 141527.3 7207790.8 3783959.5 441597 166955.6 576.3057_44 C09160;C12153 Ergine;Lysergamide;Epothilone A 2M+ACN+H;M+2ACN+H Multiple NA;NA 576.3057 44 4;4 576.3314_24.7 334703.1 0 0 0 464998.2 216394.8 2293837.6 321058.6 0 198763.5 2179467.5 221799.1 303443.2 229876.1 542548.3 203550.7 284065.7 162999 0 276399.6 282862.9 300389.9 2149440.2 0 409608.7 0 0 484076.8 0 2994512.3 176736.3 0 151161.9 420614.3 438933.2 156884 265930.4 233509.1 363607 321220.7 275602.7 0 0 176490.2 0 0 0 636625.8 0 0 0 0 0 0 324153.5 0 0 1636525.8 118945.6 318862.3 0 101322.2 274747 159632.5 17228 691822.9 0 387129.9 7627.3 46385.1 1395087.3 79738.9 113373.1 2230055.2 0 0 478035.6 0 68381.4 0 0 258961.6 273104.2 432994.5 0 0 626469.6 277034.7 734103 116678.2 0 0 1998265.3 349051 51354.3 0 0 0 0 0 0 0 0 1644947.7 268631.8 445277.2 707348.1 0 56089.5 0 282793.9 440027.5 224910.9 132375.6 1007915 0 427066.9 58312.8 0 0 1091367.7 58490.8 0 0 59544.6 0 0 462323.7 275608.9 0 306263 0 0 0 185518.3 76894.5 154585.1 45500.6 1345823.1 0 705887.1 0 283285 173319.1 0 269668.8 0 0 0 0 0 0 539425.9 1123613.3 0 447693.7 169992.2 1097924.3 602763.1 320692.5 176959.3 213607.7 258855.6 0 0 0 0 0 1427080.3 384931.5 156795.3 0 231210.3 0 0 2005215.1 241818.3 365189.4 212293.1 383121.3 1280579.7 379983.8 640246.1 0 202204.8 516643.7 2290528.9 93749 501031.5 164164 722217.8 433709.2 930839.5 0 124283.2 361338.5 0 0 0 0 0 0 0 118614 547449.6 0 68586.2 1141493.3 663826.1 309960.1 928919.6 0 71799.6 760879.8 0 128241.8 0 1554195.6 514713.3 1246848.2 779143.5 0 0 0 173929.6 162602.6 0 0 383952.3 161660.6 325389.1 114377.4 0 305011.6 0 812504.6 309263.1 560023.3 3065611 314283.4 859759.6 1871315.7 715199.6 0 0 0 0 576.3314_24.7 C16862 Plitidepsin;Dehydrodidemnin B;Aplidine;Didemnin A M+ACN+2H Unique NA 576.3314 24.7 4 576.4689_25.8 15986599.7 12423499.9 11707441.9 12299175.9 17154775.9 102569927.5 88426836.3 63937896.8 66973561.2 111960435.1 28641363.5 63606550.4 8846894.2 7697485 44677947 43246246 20351307.8 27530676 45760085.9 32701344.2 55727631.9 48980031.9 79430564.9 20948918.8 38533716.1 21169044.3 24220030.4 38774475.7 48730943.3 32889772.1 25131263.4 68395834.3 88078605 43452066.5 10882397.6 58227248.7 24236503.7 38397211.7 40116513.9 16816438.5 36382528.2 98230538.3 70630955.4 24460837.8 94743220.5 113760542 57287457.3 35615706.4 20878321 31684604.5 22010140 19272167.9 30107563.7 29900517.2 35198737.7 38857578.2 25626161.1 24198333.9 36560879.6 46785960.9 17186848.9 39039780.9 38951668.5 34897249.8 19274444.4 55546728.8 136346956.8 30585605.6 59625035.3 30424518.1 37941460.2 24692585.2 77874432.4 29768652.2 33058272.3 26149037.7 11824788 96092215.7 61744565.7 50715551 36874471.7 41172497.8 22139084.1 38798754.7 97531139.9 117972186.2 116322261.9 19594066.8 42488413.6 19656829.4 25133038.5 37180537.9 26072228.7 20553221.4 45940120.9 67373111.8 110889602.4 29986518.2 27136195.1 28912033.5 12250897.1 29066569.7 24058172.7 62792590.4 38719744.5 28829150.6 33203995.8 22263313.3 39985615 91009385 25792914.7 42725070.8 40033707.3 48968214.4 71660840.9 31504761.4 98474114.8 31512974.1 27993641.6 101806099.8 18492733.8 37496067 52332571.7 26921247.2 76538671.3 18436774.6 85532423 36623647.2 41432952.8 63542250.9 11565028.9 112309770.1 29994375.3 54664010.8 19457187 52143975.5 19605459.2 0 87614453.9 33913179.4 73431215.7 51056835.3 16062753.6 12201724.3 99719283.2 23875639.6 22268048.9 22757086.8 23072033.7 18854281.7 37808364.9 11455137.9 47695113.5 6260104 63867518.8 22096123.4 20834112 23603564.6 21220174.3 29137860.2 34522752.9 108995079.7 25197445.7 50133201.3 12435068.6 48314658.4 99851231.1 40952350.7 107228184.4 18896836.8 43087823.6 46615550.4 32633619 43211210.4 28930744 15679216.6 52949860.4 19796113.2 35832302.6 58778777.5 127210789.1 27109026.5 33482055.4 32149403.5 89836588.5 25643411 48590731.4 50308756.1 13799133.5 39158392.4 78077903.9 16530020.8 83227381.2 87642983.1 65699675.5 44535451.3 28868580.5 33481818.8 14980050.4 16851637.1 29948150.3 30047131.3 48692895.6 157662269.6 57612994.1 48903017.3 43579121 40087257.2 43528452.7 27767887.9 65662960.1 76217266.4 76982912.1 37222866.7 41268594.1 34309926.4 90807971.3 34554153.4 20399617.8 70894096.3 80213546.9 43254338.1 21195245 25804693.6 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531809.8 979747.5 0 350767.5 2856690.8 0 0 0 1191403.6 1045471.3 801149.5 0 0 0 0 0 727894.4 1156661.8 1182318.7 913064.9 3824615.1 2116303.7 0 0 0 1067545.8 2230276.7 0 1061078.6 743531.1 1046587.4 0 882378.6 0 1141958.7 0 0 0 1356605.2 676371.8 1093826.2 3585178.4 0 0 0 1363114.7 0 0 0 825747.7 1410223.1 1825426.7 0 839170.5 691474.3 2268238.9 0 0 0 0 576.9602_59.9 C16193;C16194 16-Naphthalenedisulfonic acid;26-Naphthalenedisulfonic acid 2M+H;2M+H Multiple NA;NA 576.9602 59.9 4;4 577.481_26 48408079.8 42601132.4 62123671 57114811.1 74754463.2 275156280.5 137126391.8 150852532.4 183741095.7 329547531.6 89715959.4 132848616.2 44807017 36890587.8 132198218.9 78319846.4 57887595.3 100016384.2 134717712.3 83099601.5 155823345.4 130201481.6 126796379.4 55732832 110170097.8 67899448.6 59571409.3 104558274.7 128298537.8 82661593.8 70656808.5 144321130.3 166535551.6 118376143.2 41152558.3 114948308.4 72600441.5 120120826.1 120751107.4 66265123.2 100758574.5 165199686.8 204974446.4 59144386.7 258235755.5 280687052.8 107033098.6 119887409.7 63138410.1 65677874 60462657.5 52816169.6 60864348.3 67522453.7 73054041.9 90443778.9 76944286.2 68205835.2 104748593.9 194357956 37879403.6 132442704 104124533.4 72266869.9 43000592.2 149420099.7 193778580.2 98515194.6 176075365.2 79611515 117758036.9 84061979.1 179441498.9 56095489.4 69086441.4 64467230.9 38688806.6 202621792.6 228871872.4 142765654.6 115997992.7 103530072.8 59571338.3 109864136.7 152630582.7 169552621.2 161054192.9 47884922 188098040 62252308.8 65353296.1 115445009.4 72344763.2 36437949.3 122421583.3 227422954.8 354256470.2 71327445.7 60037296.5 58946620.5 30430904.1 51206619.5 51159330.6 131803974.3 181220649.4 129683522.1 75252716 82855623.3 144921109.3 232699240.2 83941932.9 145078932.6 116107141.3 93315257.8 147211971.7 65981952.3 197875942.7 65313838.5 93239106.4 227620483.4 54768069.8 99958414.7 171472582.7 54800508.6 189934289.4 58609240.7 122676987.6 121356028.7 89098880.6 166295382.7 45366550.4 244420761.9 89190534.2 181056800.8 63838058.1 112315943 46257442 0 183443821.9 113332770.3 175693547.6 112180310.5 58499998.4 31191346.6 239565952.4 65754230.5 63630944.6 58635988.5 72267345 59738774.2 79133118.3 57915424.7 148998495 27461421 95742486.2 63768211.5 89510027.7 87369979.5 79634630 98353834.5 124405808.5 151128924.5 90931239.3 131443286.8 40126461.3 125765571.2 145083859 99080212.3 317405368.3 80257533.3 100082324 112808837.3 109898639 86979890.7 82235008.1 48941409.4 161300161.7 75073337.4 104961013 128810827.1 401651579.8 82563131.2 85867737.7 85435206.1 155238241.1 62711247.4 100154728 114131456.3 49220335.8 103556152.6 115984234.2 52858722.6 235074268.9 164012295.9 147458772 102434472.2 62602912.6 76983900.1 73710590.6 54476959.2 63949693.6 60409467.1 134293456.8 375280773.6 142299662.8 120184506.4 140723196.9 86841287.2 90259654.3 99956640.6 110965228.4 130185396.8 182207168.5 104876679.6 105954438.2 88409989.3 184980759.4 88415895.3 68294826.6 166948158 160229261.4 140367679.8 56830766.5 57521577.2 368737582.7 122562322 59396465.1 87333489.6 102844833.9 111181591.5 107868283.6 118324607.1 63043591.1 86908442.7 21893053.9 100383701.5 102025903.5 118382326.5 88367289.2 117988140.1 65963140.4 164049930.7 99471910.3 66513394.3 61936622.6 62477830.9 71306804.8 577.481_26 - - - - - 577.481 26 4 577.7911_54.9 0 863328.2 0 0 0 0 0 5309835.7 0 2755686.8 0 0 2074548.6 4991826 0 0 2114316.6 3337773.9 2710214.1 4933356.3 0 0 0 2225360.9 2493273.6 0 0 0 0 0 5585881.4 0 0 2171585.4 7926405.7 0 0 0 482656.1 3414473.3 0 3357166.7 0 5113071.2 6741909.7 0 0 0 0 0 0 1156597.4 2612604.3 0 0 0 0 0 0 5052931.8 3317738.5 0 0 2063814.7 5637106.1 4041985.3 4869673.8 0 0 0 11210354 5154949.2 2017245.6 0 0 1094664.1 0 0 0 4078172.8 0 0 3141345.1 0 0 2577838.9 2798833.4 0 5772723.8 0 1926546.2 0 2041109.3 0 0 0 0 0 0 0 0 0 2175120.9 0 3788519.8 0 9849698.1 0 0 3310260.7 0 3325654.5 3266149.1 0 6326320.2 2282446.3 0 5214361.5 1379590.2 0 1993757 5564776.8 0 0 0 1411806.4 4538189.1 1733655.3 2481756.2 5453970.6 0 0 2408914.4 1248671 0 0 5382134.9 0 0 0 3408189.3 0 1852999.1 0 7083591.7 1726412.9 0 0 0 0 5128732.8 290373.4 0 0 6743913 6932212.3 0 3125195.9 0 5794723.3 0 2258515.6 0 660912.6 0 3479164.7 0 1968371.8 0 1869841.7 0 0 0 0 0 0 1852828.8 4858920.9 2273205.5 0 0 0 0 1886988.2 7301061.4 5675444.1 0 0 0 0 0 0 2576045.1 7138750.8 0 4756727 0 0 0 0 0 0 7098040.9 1963138.6 2890292.7 3682931.7 0 0 0 0 0 0 0 3373955.5 0 5154959.4 0 0 0 4290571.7 2323023.7 0 0 0 2399772.9 0 1527952.5 0 0 4855749.7 2758993.8 0 1289584 0 0 4806072.1 2631295.2 4871706.6 0 0 0 8067259.8 381649.7 0 0 0 0 577.7911_54.9 - - - - - 577.7911 54.9 4 577.8422_50.5 5491698.3 10807234.7 10819323.1 10654076 7796098.3 7055646.2 8799350.1 3946080.2 7165387.4 2222430.8 6194339.1 3306601.9 4630313.5 3131510.9 9070465.3 5391539.8 5455269.8 5121261.9 7239888 7106889 5922529.5 4698423.2 5511101.5 8585707 6936555.7 10711495.8 11678447.5 6722190.8 11729855.3 7188064.9 3401000.8 6714897.4 5329041.3 4186233.9 0 6551109.7 8127338.2 6541859.6 7368351.6 5302245.9 5428533.2 5483708.3 9992607.5 3328897.4 6643747.1 7090933.2 6483865.2 5358670.7 9706543.9 10082445.4 16208766.6 7974898.3 5833973.2 8350961.9 6665022.7 7618524.6 7703425.4 4893975.9 5826702.3 7148365.6 3024892 0 6621095.9 3451479.1 4636200 2548468.7 7805407.6 11746775.3 8910372.4 11861840.2 15337821.1 6910519.1 5543437 7974962.7 9454807.2 6489419.1 7152086.6 9645294.3 6442627.8 4760508.6 4933181.2 6678889.3 0 4955723.3 7399448.6 3655284.5 3546933.2 4935762.2 5844552.5 11648195 3773939.8 4299856.9 8289087.5 8858083.3 6261324.8 5554802.8 9094415 10778653.1 9118703 11573321 11744585.2 10025881.2 8311344.7 9733051.9 7684116.7 7431597.4 0 6569730.4 9123012.9 3088215.6 7836480.9 2967926.4 7168586.8 8620131.3 4126010.2 6907747.3 8806879.7 5130345.5 3910878.7 8510623.7 3542973.9 6194104.3 7945062.7 12203506.1 7142571.8 3355539.7 0 5506716.7 5364389.5 3370275.1 6886650.5 8852034.3 4473806.9 2982055.1 8526170.8 5703751.5 3158944.2 0 7403960 9363290.6 4144040 5346157 5788725 3338901.6 0 4092435.9 12375301.6 12267328.6 0 11182758.5 7340129.8 6542621.1 7233377.5 4290071.3 0 6533858.6 9797985.2 5847414.5 10085985 6524932.4 4994798 3627367.8 6061424 5276078.8 5190108.1 2613952.8 7882666.3 4638512.2 9700182.9 3836657.6 5789603.7 5613628.5 7444912.5 12154429.8 9965922.8 7465277.8 3316634.7 8076573.8 5321163.4 8535241.3 10560198.1 5675551.3 5473694.2 5358442.2 0 5591878.5 7313634.3 7844538.4 0 6944984.3 6021441.6 2474770.9 4959126.2 0 7777039.8 2975997.5 12514852 12164571.2 13257511.3 11558427.3 10140664.9 9485189.3 5783566.1 6271612.6 5399982.4 1897036.9 9305532.4 9679060.5 7403929.1 7851031.5 9734475.2 7288928.6 10000782.7 3502591.3 5560357.2 6607482.9 7882477.4 4694154 11325666.9 4077449.4 5122166.1 11201345.6 10887045 9379357.8 5934841.1 5945941.9 3176130.3 8216382.5 4996920.9 4690809.4 4145595.8 10633320 3656186.6 5671315.4 0 3549996.1 5380657.5 1582271.1 7103615.9 5152551.2 10169263.2 8599028.6 4533819.8 9822453.7 9056257.3 10973004.7 6788649.7 577.8422_50.5 - - - - - 577.8422 50.5 4 578.1951_77.3 0 0 0 0 2032616.9 78192.9 1457921.7 0 223078.2 0 0 1574905.7 1172305.3 0 814751.2 1692924.8 0 4380177.2 0 0 0 1168767.9 894869.8 0 0 0 0 996358 0 0 965385.8 797261.3 0 0 1371893.8 566160 1056493.4 1629058.6 920364.8 0 627269.4 0 0 10756899.4 1264178.3 0 1768835.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 839578.2 2142542 0 748425.7 0 0 0 0 10925826.3 620101 0 0 0 0 576944.5 0 3191056.3 0 1384122.6 1893234.3 0 0 0 609141.7 0 0 0 0 0 0 0 0 728794.2 0 0 0 0 0 0 0 4305281.2 300995 0 0 244358.1 736904.8 1731335.9 0 5081000.1 228898 0 0 835365.6 0 0 2799911.6 1629895.3 0 427311 0 624530.1 0 2141176.5 0 0 165065.9 0 0 0 0 6833226.8 0 527032.3 0 0 0 672900.9 0 0 0 0 0 0 0 0 0 674014.4 0 660807.5 0 1450529.5 884197.7 0 4588579.8 518083.8 759539.6 0 0 0 832192.5 679683.2 1051842.9 0 676380.8 0 0 806374.4 609593.6 805653.9 0 0 0 801896.8 0 12831396.5 0 0 0 733786.4 0 0 4282780.9 0 804556 4090703.2 857287.9 717624.7 1052266.6 726160.6 1795832 849284.4 0 0 0 0 0 0 0 0 648485.8 0 730939.4 0 2255867.3 0 529226.3 0 0 5608940.8 0 0 0 3261992.3 135640.6 0 0 1178044.5 0 0 5709450.5 7784663.2 0 0 0 271945.5 2206581.2 640102.5 0 265321.6 2083656.9 0 838290.8 0 0 560567.2 0 282429 0 800082.2 0 0 0 0 578.1951_77.3 - - - - - 578.1951 77.3 4 578.321_43.5 2275540.3 983336.2 1645885 1432814.6 0 652211.1 1836607.8 1429920.6 1521358.4 639873 1408156 471464.4 0 668729.5 1365761.2 917750.5 2578898.5 3923904 2910675.9 1424792.5 3997127.4 1224749.8 1478391.8 2518961.7 2317773.8 1881470.7 2733818.6 1932468 0 0 3057848 1759034.9 1828912.8 2165633.6 2324683.7 849636.5 2278221.8 2326477.6 2311817.4 4688339.1 1902014.2 0 1303842.1 1221107.1 953897.1 1295276 2033065.4 1140841.3 3453485.2 2653473.6 2383990.4 1199466.3 1375255.9 1344653.9 1721511.3 492218.8 1317694.2 847655.8 0 824243.3 3835279.2 0 0 4047106.6 1655313 1428043.7 3608880 1030500.4 789652.6 1574306 0 3774457.1 1604961.5 1427032.4 1663735.2 1347011.7 2306962.8 1696830.3 2505664.5 1326920.8 2595615.4 942521.8 1328360.9 514673.8 2318974.1 3656319 1449178.5 962355 1237328.2 1754818.7 2746844.4 2876918.6 3286109.4 1477224.3 1243337 2214081 4081839.3 1653016.9 2509091.1 1800912.8 947517.3 1512872.6 1822058.3 3536707.1 1124169 1309776.4 2336674.8 2672844.4 3465074.7 1810742 378425.6 0 1348904.8 1314398.7 3149492.9 2340733.8 1684873.2 1153178.6 2088061.1 2264940.4 1113302.5 1518890.4 2364464.3 1838097.7 2050548.5 1629243.9 1717748.1 2655495.4 5874027.8 1947250.2 1506509.1 4047941.5 2901771 1254059 1662685.6 215650.2 1751047.9 0 1875912.5 1681145.8 1815977.6 2729026.6 1388260.6 1804900.6 0 1039454.8 1486694.7 1922122.1 1044439.5 3710486.3 1345753.8 1495511.7 1907298.5 2080574.2 2965904.8 2958130.1 1098438.8 553707.7 1739389.9 3085815.1 2087626.3 733744 1486739.1 1347058.2 3120403.6 3664871.5 780283.5 0 2191812 1169856.4 1362921.6 889475.8 2351240.7 2365694.4 1296920.5 1702486.8 1644670.8 3565706 2977556.3 3027925.1 625055.7 4006055.8 276728.6 1441687.6 2240915.2 539975.2 1911182 905178.8 2660292.7 2797694.5 1520459.9 880697.1 1137676 1644093.8 1119577 2970039.4 2305330.2 2325861.3 1846235.2 1752201.3 1898734.2 1804137.4 3685789.8 734114 2238155 722291 0 1875395.2 2029662.6 1621428 2534487.5 2149753.4 2708968.4 855112.1 2064126.1 2186753.9 1812228 1033138.9 1693207.8 2086958.1 2496893.6 4595427.2 1908042.1 2025371.8 0 1225636 1399951.2 1755616.5 1116544.3 1185560.6 6472782.7 1817367.8 1602256.5 774798.3 0 2397507.6 1902519.3 1738126.8 1199347.5 1270006.7 3416988.3 987797.3 1188059.8 1903998.8 2032849 2121827.3 1231730.9 578.321_43.5 C07620;C13625;C14392;C14498;C14650;C14738;C15168 Diethylstilbestrol;DES;4-Methyl-24-bis-(p-hydroxyphenyl)pent-1-ene;Equilin;17alpha-Dihydroequilenin;3-Hydroxyestra-135(10)6-tetraen-17-one;6-Dehydroestrone;Indanestrol;44-(2-Ethyl-1-butenylidene)diphenol;11-Bis(4-hydroxyphenyl)-2-ethyl-1-butene 2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H Multiple InChIKey=RGLYKWWBQGJZGM-ISLYRVAYSA-N;NA;NA;NA;NA;NA;NA 578.321 43.5 4;4;4;4;4;4;4 578.4413_45.3 0 0 0 0 0 0 0 2836181.3 2785116.7 0 0 2023282.6 0 0 0 0 0 0 0 0 2414241.3 0 615114.4 0 0 0 0 2844839.8 3888456.2 2506730.5 0 1871612.8 0 2015581.4 0 0 1052079.4 0 0 0 0 2670881.5 0 1143836.4 0 0 0 845699.4 0 0 0 0 0 0 0 0 0 0 0 1849272 2963267.4 2969469.4 0 1692336.9 2523333.7 0 0 0 0 0 0 0 5129759 0 0 0 0 1792062.2 0 0 0 0 0 0 0 1470656.2 0 0 2308566.3 0 0 0 1190577.1 0 0 0 0 0 0 0 0 0 0 0 0 0 2330037.2 2435938.1 0 0 0 2660366.7 2528725.1 0 0 980115.4 1322199.2 1697363.4 0 528159.1 0 1760759.2 0 0 0 0 0 3258335.3 0 0 0 0 0 2640155.1 0 0 1575209.4 0 0 0 0 1162355.7 0 0 2338788.5 0 0 1787321.2 0 0 0 0 0 0 2880226 0 0 0 1635720.8 0 3352635.7 0 0 1326918.5 0 0 837145 0 2122929.6 0 0 0 0 0 0 0 1385648.4 2071977.9 3635220.4 0 0 0 0 0 0 0 0 0 2281341 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1206509.4 0 0 0 0 0 0 0 0 2263471.6 0 3509338.6 0 1227652.3 2108324.5 0 2403463.1 0 0 0 0 4603185.7 0 0 0 0 1837899.9 0 0 0 0 0 3316026.1 0 0 0 0 0 0 0 0 0 578.4413_45.3 - - - - - 578.4413 45.3 4 578.4847_26.6 18149173.8 13693952.5 19050022.1 18667305.6 29014076.5 107466715.5 51998629.3 55644691.9 69637448.2 128446174.6 37826002.6 51664430.2 17273599.8 15446540.2 50579521.9 32498478.4 23503124 40148030.7 54451995.6 35694510 57335253 50638970.3 49806271.4 20355741.2 42548928.9 20037947.4 24757354 41046386.1 49438103.3 31035591.4 27149716.8 56169043.4 64158952 45507219.1 14545686.4 46820311.3 28891555.6 44155672.1 48437284.4 29559113 37524363.3 64593612 76300542.4 23324617.8 106285697.1 110355409.2 43140510 46994948 18030893.4 18181489.8 19254844.8 18231617.1 22662273 16555322.8 28849829.4 37588834.5 31645389.8 26388047.8 40766688 79481047.6 14753590.8 49309814.7 46188036.8 25751783.9 17915816.2 56726363.1 76835757.2 37138408.3 73129287.1 31654379.4 45882472.4 31935352.9 67980995.7 20976485.8 22402694 21705423.9 16630906.2 77933612 89822849.5 55045444 45536716.1 38478905 27282526.9 41134403.9 60726601.8 62007247 63926906.7 17311459.5 73911939.3 23889068.6 23446345.3 43977454.3 25038431.7 11574200.6 51711359.6 91431204.8 135981905.9 23451990 17069335.1 23601528.6 15962694.6 15926767.1 18357159.4 50851616 70210395.8 46286081.8 30223328 29978783.9 57928350.4 92706528.9 35258364.1 57303322.8 46568609.5 34399722.8 55029542.7 24007176.7 75681445.2 25594741.9 35611320.4 88099514.2 22563116.1 38036658.5 69324439.1 17528550.1 81517076.7 23288921.5 46732747.3 44871348.8 32604408.7 61721558.1 17329559.5 97897031.5 33737806.5 69301831.5 23150180.7 43296234.2 16429684.4 0 69539969.6 39831170 69575374.7 43009280.6 18454039.5 10835748.9 94587069.6 24905521.6 20825385.2 18427735.3 31727875.9 20027522 27150253.1 17014370.2 55357859.5 10770741.7 53045366.8 23536214.8 34589071.7 34878568.2 28484641.9 38698806.8 50352699.3 57454939.5 35915113.8 48941261.3 16680813.2 54554656.7 54752194.8 36112564.9 123824035.7 30086253.1 35791086.2 44265092.1 46157065 30558322.9 38411453.3 21693769.1 61995470 26453723.1 41972329.8 49599420.7 160828460.5 30350179.2 33114963.7 28518622.1 56931590.8 30953518.2 38534319.1 41336657 20621290.6 41053359.2 41372304.7 19808014.6 91441583.6 64355292.4 55042898.5 38054914.2 24226761.2 29211168.6 19605229.5 16300226.7 20295174 20622745.6 53948611.7 148164277.9 54210942.6 46192881.8 53497130.1 30054601.2 34277179.5 35647420.3 41343658.6 50963642.2 71225692.8 41175690.5 40092185.3 35690674.1 69048720.8 33663258.6 26033792.8 65346001.5 59533170.5 53575511 19560045.2 19013333.3 144915249.8 50600770.8 22395965.5 30987474.8 39302604.4 43384715.2 44665941.8 47845237.7 21795653.4 33168254.2 0 39175215.5 38928316.9 45898510.1 33235396.7 45079510.1 26586168.6 62486252.9 35282839.3 18124142.1 20364631.8 22669528.9 26541312.4 578.4847_26.6 - - - - - 578.4847 26.6 4 578.562_57 0 17063079.5 7468061.4 7932020.9 0 1841175.6 0 0 1875554.4 0 0 1888443.7 0 0 2079364.7 0 1597629.4 3299455.8 2093315.5 1848181 1780887.6 2239471.7 1100266 0 2425938.4 8755812.4 7807342.8 5020337.9 0 2594368.6 1663576 2318024.5 2722095.2 0 4808929.4 1586851.9 1814049.4 1977895.4 0 2215287.4 0 0 1461108 1790751.1 0 0 1648427.7 0 0 6250922.6 10740957.8 12247043.8 6218258.7 7907655.6 1353731.5 0 1019622.6 1088017 0 1235832.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11500202.6 0 1577166.4 1075415.7 0 0 0 0 0 0 0 801706 0 0 0 1910009.2 0 0 4636858.1 0 980343.7 0 1826211.7 6210280.6 7152973.7 0 9929720.1 8977327.2 6330560.7 0 0 0 0 0 0 0 0 0 0 0 0 0 1157412.7 0 0 1042754 0 0 0 8556857.6 1148458 998558.4 5719327.4 672813.2 0 0 0 866381.9 0 0 1284013.7 0 754092.3 0 0 0 0 0 0 1430375 0 0 6656909.7 8473919.8 10485220.9 10867090.6 11408662.7 5530228.1 3251150.3 0 0 1770758.4 0 0 2127033 1897361.7 1498282.2 1978562.6 0 1755529.5 1446119.4 0 0 1572114.4 2124268.1 0 0 0 2192203.2 6893389.8 0 0 0 0 1791756.1 0 2037387.5 0 0 0 0 0 0 1316017.1 0 1083503.6 1057539 0 0 0 1120055.7 1748636.3 9789585.6 12635824.2 6251689.1 10658683.5 3774342.3 12048100.5 0 0 0 0 0 0 0 0 788897.2 983635.8 2008400.1 1394382.8 0 0 0 0 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11782334.6 13000002 10761994.9 12468741 8188271.1 10381445.7 0 0 7423988.2 7923841.4 10840067.3 12297273.8 10020009.3 11635223.7 12986800.9 12199816.1 11017297 12126066 10802451.7 12310255 8553005.5 13670197.8 10523145.8 8536311.5 11461651.6 13805374.9 12037301.4 9831276.6 11220400.8 11095051.2 9691534.2 10107379.4 11690149.2 9990387.4 10828757.5 13127029.8 10195043.2 11694876.7 12452809.6 8394701.6 9933259.7 13687402.8 10644503.1 7599108.2 0 7617638.7 10485610.3 6967459.1 9773931.4 9652139 11155122.9 9677975.1 9638021.9 8927147.3 10380424.9 0 0 10108095.7 3121248.6 10073401.1 12244279.6 5229026.4 11958384.4 10800855.3 12643614.6 9614282.3 9408047 10244018.9 10908339.1 9184441.3 12447163.8 11477322.1 8505414.8 12280324.5 11701662.6 10455919.6 10218693.8 9247885.9 10768586.4 12240557.8 10643976.3 11064667.3 12337664.4 9657297.6 9036914.2 12103570.5 10578053.4 9138467.5 10938269.7 11142286.2 9669211.6 10189826.9 12619140.3 10739961.5 12232607.8 12918301.5 9644684.4 10932965 11899662.4 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3742551.4 1796110.2 2881892.2 3923026.9 3577960.1 4382592.8 5181469.3 4897559.3 1887899.1 1281283.4 0 0 2603354.9 2140480.6 3730664.4 4883941.7 1526154.3 3504492.2 1171182 3165972.4 3947551.1 1437704.9 1957819.9 1797194.8 2367132.2 3482953.5 3621434.3 1345162.1 2957912.9 2812923 3992908.6 2690766.4 2876081.1 3909455.1 1764030.6 1374109.9 2872018.3 1553193.1 2726878.5 3792888.1 2831521.7 2818063.5 4968884.9 2189448.5 2373539.5 2775972.7 3281153.1 1861252.2 2644010.4 1972488.2 2987055.7 1503698.1 1805955.9 1773402.8 2700631.2 1143257.2 2384058 1541435.9 2031512.2 0 0 1740511.2 1269276 933712.7 2958248 1499882.9 3611383.1 3249489.2 2701543.4 3501188.8 1860732.5 2577913.5 2704613 3273085.5 2991599.8 2409329.5 2202121.5 997498.8 2281714.7 1310509.4 2082322.1 2626307.4 2972182.4 1198385.1 2723971.3 2802486.4 3902221 2484202.3 1185096.8 2431554.3 2120608 2791508 2746509.3 2407057.8 2356663 1169783.1 1761154.1 0 2342783.3 5891434 3969819.6 3116985.2 3271334.7 3022400.3 3564745.3 2783311.3 3622850.7 3408059.6 0 0 2669770.2 0 1958063.2 1599505.2 5006536.7 253879.5 2878659.7 1833217.1 2480217.5 2822135.6 2827288.6 3135368.7 2835584.4 2760318.6 1460122.4 3258339.3 2295467.6 2679177 568439.7 1858632.4 2266300.4 3046105.5 1851546.6 1854451.6 0 2000305.7 4256275.1 2085903.7 1945800.8 4339157.9 1946523.6 1520731.4 2733180.1 2560557.4 2558301.2 1928338.5 1878001.6 2182254 3576868.8 3173242.5 2698187.4 2208105 3771316.9 3146876.8 2707154.9 2197516.1 4517610.7 4160030.3 0 0 2338256.6 2466982.8 3526887.7 1291661.5 1642629 2187001.5 1397500.4 1858416.3 2185266.5 2812230.5 2832301 2161722.8 3174538.5 3078935.3 2442956.6 1758307 2812227.1 1999491.9 3195546.8 2152068.4 2911620.1 2226861.4 2468311 3960452.6 3386709.3 3581888.7 1935644.7 3015002.6 1480679 3021194 2799936.7 1808526.9 2566918.9 3402881 5606778 2622456.1 2249787.6 1351385.4 1347265.1 3504553.3 3479577.4 3443099.7 2006751.1 308265.1 1567547.1 0 1840948.1 578.7883_55.8 - - - - - 578.7883 55.8 4 578.845_55.4 0 558800.5 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7228506.6 0 0 2121020.5 0 0 0 0 0 1024942.2 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 1415545.6 0 0 0 2055355.7 0 0 0 0 845981 0 2205701.8 3380214.5 0 0 0 0 2438424.1 0 0 0 0 0 0 0 0 0 374534 0 0 0 0 0 711202.1 0 0 533394.3 0 0 0 0 0 0 778990.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4791361.2 2506353.7 0 990913.5 0 0 0 1974000.4 0 0 0 0 0 0 0 0 0 0 0 0 797546.1 0 0 917498.1 0 8245429.5 3461228.6 0 0 0 876025.5 0 0 0 0 0 0 0 0 0 0 0 0 1368430.4 0 0 0 0 0 0 2566108.1 3297626.4 0 0 0 0 0 0 0 552817.7 0 4910740.9 0 0 0 0 0 0 0 0 0 0 0 0 4047236.1 0 1873381.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2208517.5 0 578.9705_49.1 - - - - - 578.9705 49.1 4 578.9848_57.9 7712528.5 0 8573854 8860631.9 7753637.3 8316686.6 10551004.1 7399564.6 10659304 6524041.2 6724014 9534610.9 8580375.8 10642590.1 8341825.2 5139590 7284669.1 12307168.6 8561142.2 7425837.9 11110185.5 6560417.8 7121291 6358003.6 9618560.9 8005460.4 11332734 10342830.4 9077166.2 11647192.2 6515500.8 9627459 12129248.5 5807659.3 8617183.1 4360823 9460651 5340218.2 9233917.3 6870988.1 4959606.3 14988339.1 7031951.7 7959086 2669403.6 9396870.3 8454746.7 7524214.2 9227383.3 8083073 0 0 5592835.5 8100359.9 5583469.3 7253607.2 10655585.8 11706404.5 5228255.6 11783739.9 7310685.6 10966792.5 11395993.9 6392197.9 12300918.6 9899779.7 12686483.7 7493513.3 8961848.1 10534930.7 11490620.7 12292272.9 7203558.8 8454795.5 10007755.2 10201472.1 4950793.1 8006707.9 9146963.6 10610447 9169230.1 4811561.6 10373689.9 5510762.6 7051513.5 9856539.2 5728658.7 4583905.5 6670313.1 8391125.2 8407236.5 6423178.1 7729516.9 6352179.7 9827468.1 6257169.5 8273930 5877047.8 9083631.1 0 0 10049106.2 9419306.2 8535570.7 7051208.8 4858973.8 8195301.7 11174998.5 8381857.3 9780272.9 10874847.4 5116621.7 7117676.4 8563304.6 9641523.4 5160502 8591790.2 7274042.4 7315625.2 5988570.8 5846248.7 8396567.4 7224425.4 9800394.4 8497624.5 6330492.2 11985365.3 10662463.7 4390569.4 6824417.8 8888290.8 8155554.7 12957226.3 9048078.3 8487643.4 5065173.7 6498381 0 5770016.2 5123580.7 6292574.2 7630983.1 8787837.7 8244257.8 9816982.1 7954710.4 14753169.4 11419488.8 0 7383537.5 7986079.9 3117568.1 8336493.4 7282237.8 19375417.7 5781531 8053829.1 7442343.2 8328473.1 8987993.3 8320674.6 8631460.4 6655003.6 8883907.8 9692203.2 9322251.8 8208772.6 7817791 7602688.9 7825611.1 7463024.3 7370971 8676632.4 7820502.9 4090719.7 7267666.3 9907620.6 7750332.9 6678777.6 10614704.4 12658978.1 8421389.2 7798922 8143963 7666271.5 9697888.4 7193651.3 9309065.4 6477785.5 8872023.2 8441360.3 7853483.4 5757563.9 9635808.3 8628574.3 8264667.1 10319328 14150967.4 0 0 8388891.2 7462864.7 8892646.1 7831032.8 8772617.9 8221402.7 9606954.2 8488850.3 10557017.2 11108856.8 11513693 8847447 9848839 7984444.4 13549928.1 8628909.9 10957418.6 4734772.6 10712803.1 11287205.9 6450491.6 9990471.6 7464033.6 6733964.3 5416893.1 8603266.3 5639231.7 8510564.3 5068052.8 5975446.9 4736061.5 10996030.9 6974892.7 7261006.2 0 6258824.7 6636644.1 4906230.7 11925092.4 8891918.9 8866832.8 12420972.8 5585971.5 5893690.9 7050112 0 6201328.3 578.9848_57.9 C11453 2-C-Methyl-D-erythritol 24-cyclodiphosphate;3-Methyl-1234-tetrahydroxybutane-13-cyclic bisphosphate 2M+Na Unique NA 578.9848 57.9 4 579.0751_71.4 0 0 0 1260330.1 457487.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 390565.1 0 0 0 0 0 339540.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 827194.1 868069.1 0 843310.4 75601.3 0 0 0 0 0 0 1516949.3 0 758470.4 537576.1 1025279.1 0 0 856108.1 277362.5 1064826 0 0 0 497811.9 1027243.9 0 0 519865.4 0 1284404.9 259636 796710 0 0 0 87150.6 570861.3 1615623.5 0 0 165001.8 0 0 0 0 0 421937.7 352608.3 701934.5 571301.7 1172806.3 0 0 1446074.6 2415241 0 0 0 0 0 0 0 0 904921.9 0 0 608476.3 0 0 0 761582.5 0 391059.2 0 0 0 0 490899.3 0 0 463900.2 0 0 0 417454.4 0 0 0 0 260082.9 0 0 0 0 376872.7 784865.8 801284.8 761865.1 604985.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344664.4 0 1600358.3 1041815.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325968.8 0 0 0 0 1304118.2 0 640679.2 839199 0 556749.6 0 235234.9 0 0 0 0 0 903986.8 0 0 0 0 602371.6 442298.8 0 0 0 0 0 0 557574.8 673035.5 0 0 546129.4 613057.5 0 0 0 0 0 0 0 0 0 0 727592.4 0 0 0 0 237510.1 0 451854.4 2351217.6 579.0751_71.4 - - - - - 579.0751 71.4 4 579.2931_30.4 0 1628553.3 1363327.6 2827278.9 2813921.2 350403 0 378432.7 2930160.4 0 210989 232600.3 2492171.6 0 0 0 0 0 0 0 0 1426054.6 2739504.5 228643.5 0 2511754.3 5589408.1 0 0 3289626.9 0 1820721.6 0 0 0 9951016.3 0 0 0 416522.7 0 1685316.6 0 262457.2 2921937.7 383247.6 0 0 1586041.4 1431511.4 1318823.5 950902.4 2807469.5 5705648.7 0 692932.9 2026905.8 6707659.5 0 0 0 0 19092.6 0 0 0 0 0 0 0 1304002.9 0 0 0 4743753.8 5055012.2 0 0 0 0 277561.3 0 0 725418.2 3824192.8 0 0 0 0 2273887 0 224451.5 0 0 9192.7 0 1316144.7 1829362.9 1288198.9 1208387.1 795730.2 2663353.2 1764184.4 0 0 7808014.3 0 0 335445.5 2608479.1 0 208252.2 0 0 0 0 0 974397.8 0 106901.9 0 4788207.1 109083.2 1084157.7 0 549545.7 0 0 3824642.7 0 0 0 0 1210357.1 0 0 0 0 85724.7 81641 0 0 0 6436992.1 0 0 4617137.1 2041823.6 2464380 2917399.7 8347889.5 941117.8 0 0 312443.9 0 0 0 0 0 0 3592479.7 0 0 0 0 0 0 0 0 0 677328.4 0 6070787.9 957230.9 0 0 0 0 0 0 0 0 0 0 0 3045858.1 4252560 0 0 319728.7 0 432080.2 0 912470.8 0 4481057.9 0 990508.9 2406528.3 2272496 5706862.6 0 268251.6 0 0 0 0 333607.8 0 1502153.7 0 1621415.3 0 0 0 259796.9 711281.8 0 0 2841408.4 1450759.8 3224583 2125710 0 0 0 0 0 0 211297.5 0 678945.7 0 0 0 232426.8 0 1872467.2 0 0 9481972.5 0 2577035.7 5965648.3 1539295.2 227943.8 579.2931_30.4 C08760;C08797;C08799;C08863;C08864;C08876;C10005;C18865 Glaucarubin;Cucurbitacin E;Cucurbitacin H;Divaricoside;Divaside;Sarmentogenin 3-O-alpha-L-oleandroside;Divostroside;Sarmentogenin 3-O-alpha-L-diginoside;Neriifolin;Digitoxigenin 3-(alpha-L-thevetoside);Integerrenine;Imazethapyr M+2ACN+H;M+Na;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;M+2Na-H;2M+H Multiple InChIKey=LZKVXMYVBSNXER-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA;NA 579.2931 30.4 4;4;4;4;4;4;4;4 579.4965_26.1 13984190 8939281.5 12725690.6 10515369.9 29524444.4 63834937.8 30024228.4 29303766.8 51052682.3 73288937.2 27770990.7 33329925.2 8764761.5 9476919.1 40748197.8 18230381.2 12555620.2 40829111.1 40870317.7 21747441.2 40646019 27494517.6 28646388.2 13471604.6 28419169.4 10780170.3 10727162.1 26070997.5 27910522.1 25660061.5 15930335 26437745.5 46079548.6 32185572.6 6920865.8 29954568.1 17606967.9 29847138.8 36883361 16329004.8 25027900.4 38174650.4 62025756 14185482.8 53173290.2 61055010.8 26778488.5 34324308.2 9076539.3 7027677.7 12533524.2 12785897.6 13777579.1 15770755.9 21116640.1 20614755.7 24201915.1 24315049.7 24764720 49656243.5 9371864.2 36511615.6 22097363.3 20482954.3 10621753.3 38877661.2 30215038.9 26529042.7 43141751.9 24423853 35845545 34132783.3 32224473.5 14108838.4 14468801.4 14773222.2 15234339.1 35283878 69047201 27144064.8 27790570.8 20105419.6 16925004.2 22785122 27638375.4 26604123.2 30226140.2 15655150.1 44811130.9 18424084.7 15931882.8 32219675.6 20056482.9 7134510.6 26490636.1 66092241.1 92867876.4 15023608 15770358.5 14591266 11376560.8 10346289.6 12743827.4 25863151.1 56908382.1 38573981.4 22752510.6 18483752.6 33258599.8 54572283 21562721.9 52900773.3 31427713.3 21471000.9 37633169.2 15314114.1 39193805.9 18517580.3 19740095.5 50105090.9 11769728.3 30136492 53139138.1 6832346.4 53660970 15269525.3 20966077.5 35735639.3 25399028.6 36385439.6 12635655.4 52088125.2 17562736.1 61313011.4 16402319 23236280.8 15011149.3 381973.8 38610064.2 26602144.8 35960911.7 24498417.6 12150405.2 7060542.7 48996482.4 17574970.3 10794115 9231837.3 18681897.8 14989267.3 15826345.1 0 35655718.8 7848848.9 15264058.3 15269582 26676174.7 26489546.1 26947661.7 24622311.3 32796491.2 26663248.1 23220549.3 41872252.2 11753316.8 34325817.6 27457873.8 22058090 81205707.3 22568098.2 26906922.1 24034892.6 31364142.7 19867430.1 0 11762474.2 39333782.8 21445146.6 25741623 38893430.1 102762201.8 22718317.4 20715333.6 17952336.1 29263247 19263486.1 19431964.2 26284908.7 13325430.7 26281045 20919956.4 14390916.6 54717992.6 34402427 26911969.9 31148475.2 14322885.9 16457192.7 15840387.7 13677162.4 6714956 10828581.7 28498627 86446976.2 41757318.7 26281578.5 37027781.2 22068377.1 20826921.1 32618414.7 26829114.8 32792627.5 51142546.8 19447564.7 30735204.7 20903554.6 41944212.8 22197623.5 18181490.2 50810273.9 37529228.1 36355003.1 6982434.3 5932388.7 86272158.7 31753925.2 15411702.2 23700722.1 26139689.4 36593359.7 30171831.8 36661858.2 13359339.4 23438066.1 0 25630077 27443101.2 30986713.3 27688889 32446755.2 15107578.1 30135160.6 20449818.2 11845488.9 10756270.3 12517112.1 19561058 579.4965_26.1 - - - - - 579.4965 26.1 4 579.7783_50.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393390.8 0 0 0 0 0 0 0 1017386.3 0 0 1365543.7 0 830980.6 0 1654189.5 0 0 0 0 0 0 0 0 228038 0 0 0 0 0 0 0 0 0 0 0 0 1459613.4 564694 0 857300.2 0 0 0 1140719.7 0 0 0 0 0 0 1331797.9 0 661618.5 0 0 1113703.5 1852460.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3025754.5 0 0 0 0 0 0 0 0 0 0 0 0 938662.3 0 2098011 0 0 0 0 754899.5 0 0 0 621547.4 0 0 0 0 0 655289.9 264150.1 0 1224171.8 0 0 0 190367.6 0 1260669.3 0 0 550433.3 0 1803419.1 0 0 0 0 0 0 1051667.5 0 0 0 0 0 0 0 0 0 0 0 2170866.3 0 0 0 0 314636.7 1157403.4 0 0 0 0 0 0 0 0 961661.2 0 0 0 0 0 1128237.6 0 2378652.5 0 0 524751.8 0 0 1860497.1 0 1576112 0 0 601110.6 0 0 670975.5 649715.1 0 0 0 0 0 0 0 1011661.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 610771.3 0 0 0 0 0 0 0 0 0 0 886273.6 0 1292363.8 0 0 0 412528.6 2173245.6 0 0 952592.1 0 0 0 0 0 0 515147.5 579.7783_50.1 - - - - - 579.7783 50.1 4 579.7875_53.7 0 0 0 0 2170972.5 902655.1 0 483159.8 2133230.7 3157276.5 0 0 2705844.7 1519021.2 0 2126653.1 921680.2 1819719.5 2060417.4 2228156.1 0 0 0 0 0 0 0 0 1702110.7 0 2264757.2 2023086.2 0 0 3489475.6 0 2783337.9 0 1075763.4 1597392.9 0 2996237.9 0 753126.5 1546717.8 1303365.7 3107385.6 1959268.1 0 0 0 0 0 1613531.6 0 0 0 2555127 0 3083519.8 623212.1 1107288.1 0 0 2995108.1 1941781.7 2028631.7 2034738.5 2560633.1 1907831.3 3978558.8 0 2084824.4 0 0 0 0 0 2308079.3 1453937.9 1078897.5 150216.6 0 2155400.1 0 2435387.6 2058912.5 1784826.6 1706962.3 2870433.8 1785323.1 0 0 0 0 0 2994450.6 0 0 0 1944048.8 0 0 0 2036023.2 0 973555.8 1589744.2 1894801.5 3204443.7 3558044.3 0 465724.2 2937447.5 1533087.9 0 3050673.4 1772163.7 1090784.6 1438391.5 0 2225800.6 1931627.1 0 1685780.8 1658510.5 2021654.6 1795824.6 2733948.3 791506.9 0 724249.4 3213819 2961245.6 2223403.2 1332343.8 1574404.9 0 1586341.2 1529561.4 2575033.8 2076317.6 2020393.9 302770.4 1412086.7 1950986.4 0 0 0 0 0 0 0 0 1009423.1 0 0 2671872.4 3137557.5 0 0 3091175.2 0 0 0 1406754.1 1357651.1 0 0 2081669.4 0 0 2282237.1 0 0 0 0 2524162.1 889474.1 1806846.7 4412721.3 2290161.1 0 1709380.6 0 2744367.1 0 0 0 1410267.3 1899294.5 2304246.7 1470746.8 3251989.5 2571032.8 1216159.6 1766786 0 0 0 0 0 2668878.5 1879461.7 0 3223482.7 3213276.5 0 0 3046532.5 1963585.1 0 0 2567779.5 0 0 1797245.9 1158092.1 0 706117.2 1758738.6 0 0 0 1771031.2 0 0 0 0 1413641.1 515630.1 2752099.6 0 0 0 0 1380305 2120216.8 2278714.8 2390974.3 0 1405563.4 1454500 0 0 0 3876124.7 579.7875_53.7 - - - - - 579.7875 53.7 4 579.8416_49.7 715396.1 3490116.1 3158610.7 3572678 940613.4 760708.7 2429749.3 1535809.3 3303400.5 1106949 1686141 1025147.5 1151065.4 509179 1816647.6 1664703.6 979392.7 1246902.8 658567.8 1049371.8 646495.2 747717.1 1157334.1 902930.4 1266529 3112237.2 2823733.6 4029389.9 666567.2 1514112.5 942310 1388586.2 1559381.1 478157.3 0 865108.7 1233298.9 818708.7 630828.8 439064.6 1375830.8 1780303.8 1723583.6 1478841.6 0 1572382.8 1024098.4 1056539.1 2674522 2934218.3 3243260.1 4039122.3 3183235.9 1364618.8 1116255 1658924.1 1090026.2 910227.5 748776.1 1052923.4 1081121.5 2708598.7 2218399.9 518152.5 296123 992885.9 1491398 1307759.5 1817615.6 1169146.7 1237509.7 1429676.6 898024.1 1851165.6 2075318.4 1192872.4 1873546.1 1236467.8 1698027.9 1196971.8 1606686.3 283282.2 0 855220.4 554153 1311936.1 1231487.6 234283.7 1742489.9 2290147.5 2996471.2 1061262.4 2729940.9 849033.3 1312259.2 794568.6 1422365.6 2710744.2 2743510.2 4541164.7 2619676.9 2015328.9 2043266.4 1250568.2 1030097.3 1441782.6 2778046.4 1354071.6 1274670.7 0 1298401.8 1549603.8 1458784.2 669419.7 984833.9 407622.2 1505772.5 908486.3 957583.4 1860195.7 844398 1551572.2 2516207.2 2713630.8 1696995.9 0 0 942205.6 805287.4 1875972.7 1698665.2 1491326.3 0 518486.7 932859 620153.9 1150155.5 0 1103500.8 910549.1 1188815.1 461866.2 1996267.2 624051.1 2006657.7 0 1835188.1 2229644.9 6274576.3 2390144.5 3684865.5 2026114.7 1403383.1 381051.3 1205028.2 874407.5 1696771.5 661942.5 2307156.3 365580.5 818210.8 528224.7 1270702.4 1615961.7 2499847.3 0 763086.3 1135046.7 1706371.1 872009.6 982769 1066084.2 823695.5 2129559.7 2802947.3 505519.6 2155820 3172707.3 0 1023024.7 1686820 2342025.8 1881319.7 1310104.4 3564556.5 820594.4 0 1070830.1 0 1464839.8 811298.3 1304919.2 720090.3 4389681.9 814754.6 389129.1 2187708.8 2615101.4 2304082.9 4034915.3 3742207.4 3803408.3 0 838051.1 1965891.5 0 1046822.6 1007228.4 3206233.4 893225.2 1894188.7 1091798.6 1665103.1 1601964.5 637149.1 742471.3 1720909.7 1449998.5 926560.7 1279813.8 1088548.6 0 2383044.5 2231987 1034466.2 440166.5 631528.9 608216.7 816451.7 2033981.6 287667.2 2413798.6 883414.5 902416.3 0 731153.1 1032454.2 0 1167885.4 1049826.8 1598861.4 1842074.3 494916.5 2488657.2 2952502.7 2872931.4 1503242.7 579.8416_49.7 - - - - - 579.8416 49.7 4 580.2803_42.6 4780615.5 0 755775.9 3604923.7 2734960.7 0 0 500064 0 0 0 2175434.9 3573301 0 0 0 0 0 5205317.3 0 0 174280.5 0 2539325.1 0 1735202.1 646907.4 0 49018.3 0 1702385.8 621543.2 2323658.4 0 2702796.7 481915.1 0 0 0 0 0 0 0 0 0 536302.5 2881287 5136210.6 1224198.9 1404397.2 918771.5 6867057.7 782333.1 1880463.1 629941.3 660485.2 0 539393.5 5578808.1 510547.4 600250.7 5802460.6 327084.1 517896.9 739254.8 2400556.9 1307363.2 0 0 0 0 1261890.5 291787.7 0 2907044.1 1574710.9 1342975.5 212123.6 2263306.3 0 0 0 1137558.4 0 468972.1 1186219.1 0 352012 1524485.4 0 1327857.8 0 935543.1 0 0 1413722.4 408632.9 3073521.6 2264316.9 2467877.9 2295837.5 2508763.7 1714288 1457409.1 0 0 0 586424 0 443671.3 617842.9 775468.8 1028866.8 0 0 7527597.9 689867.8 401793.9 2494868.6 398667.3 355376.6 1199905.3 0 1701772.9 372019.7 497612.4 0 383440.1 2628444.5 4527706.4 0 0 1734819.7 1520940.4 0 0 0 2822555.9 2746148.1 0 2236614.5 0 0 527443.4 1076630.9 1077640.5 1728732.2 2529731.9 6770878.8 0 2142301.6 2760630.3 0 1399740.7 377426.2 388438 3238872.6 326335.2 405742.7 1546526.1 1396983.5 1654090.1 0 0 1047886.4 0 0 0 0 0 0 290121.3 991071.4 1609543.9 1357113.5 1846054.3 0 1614228.9 641190.6 2971205.6 0 6332143.5 186208.4 0 7790044.1 295904.4 1135104.6 389471.4 1201551.6 726940.3 2926840.1 394703.4 2125680.7 0 559289.4 668309.1 2493853.5 3228489.7 1222654.6 3272613.4 1055803.8 1936138.3 3667646.5 0 729541.3 5079573 0 0 598921.9 0 0 0 1710234.5 0 0 0 2530280.2 0 570727.2 586788.2 0 774482 463917.5 2298572.8 2708392.7 0 0 0 4745281.5 349045.9 0 0 619337.5 0 0 0 3110626.8 0 0 3022989.1 2831549.6 0 3593159.5 803734.2 2600675.3 4483375.5 1378195.7 580.2803_42.6 C00832;C08865;C09669;C17588;C17712 Paromomycin;Paromomycin I;Aminosidin;Catenulin;Hydroxymycin;Monomycin A;Zygomycin A1;Neomycin E;Eriocarpin;Trilobine;6-Deamino-6-hydroxyneomycin C;6-Hydroxyneomycin C;Neomycin Y2;Paromomycin II;Neomycin F M+H-2H2O;M+NH4;M+NH4;M+H-2H2O;M+H-2H2O Multiple InChIKey=UOZODPSAJZTQNH-LSWIJEOBSA-N;NA;NA;NA;NA 580.2803 42.6 4;4;4;4;4 580.5009_26 4013780.4 0 0 0 10341829.9 23929610.3 16221533.9 7596412.3 18124638.9 21014449.7 12026224.3 8252440.4 2350731.7 4717839.8 15172976.3 7236531.9 1767928.6 12291187.5 10551452.6 5062530.6 13426051.8 6200666.2 7548913 4793291.4 13249952.3 0 0 9530233 9856860.1 6822281.9 5078955.4 7415889.2 19933441.2 11968640.3 2560499.2 8711424.3 4589777.4 8442245.1 13376320.5 4681760.4 7898632 13985052.6 24654184.5 3683117.7 18027081.5 21535541.2 8463237.2 9782099.4 0 387147.9 0 0 0 0 5580437.7 5248367.4 7254299.1 6850979.9 8295248.5 17086471.6 3387316.5 12066213.9 7759497.7 5950945 2662611.9 14251258.1 9971559.9 9338810 15327785.8 9069796.9 12575967.4 11395636.7 9570241.4 4310629.2 0 0 4663854 11999559.5 24248367.6 8552443 9607244.4 6139001.1 6113307.1 6783103.1 9910384.6 11254939 9868363.4 5267341.7 15468653.4 5704082.3 4160411.9 8896921.8 6255472.5 2498773.2 6320178.5 23956499.5 32198970.8 0 0 0 0 0 0 8208791.2 19460761.9 11730734.4 6801140.2 4546459.7 11864774.7 17721455.6 5197576.1 17825867.7 10478376 6253209.7 14302898.5 4487059.3 13597300.9 6451467.7 5975322.9 17536157.7 3452348.6 6347298.4 20783764.9 7467440.1 24049471.5 3463765.2 7030550.7 12348022.7 7259303.3 12310707.8 6200579.1 16983557.7 3722642.5 22216205.8 8102113.5 7206469.6 3765635.5 0 12560923.8 6892602.1 12110771.3 7825083.8 2418868.1 1243372 16609433.4 4770847.1 0 0 6380397.9 0 0 0 10606147.8 0 5209464.8 5615922.8 9608373.8 10052483.2 9249388.8 0 18344812.2 7417242.8 8221924.7 13253922.8 0 15412747.4 9703201.2 4541115.9 28476035.2 6132441.3 8818207.9 8663056.2 11306305.7 0 0 0 10907499.7 4712838.6 9025267 12012952.8 36005335.2 13293208.6 4566160.7 5763343.6 9828144.5 6226679 6143913.2 9129220.5 3770741.7 5967067.6 6398995.5 6521924.3 17030207.9 10615258.7 7946644.7 9079722.5 0 0 3217475.8 0 0 0 10303629.2 31749800.7 15021622.1 8385833.5 13107411.3 6932310.9 6852456.8 14675029.3 7858660.2 9203632.9 17644068.4 5367683.9 7875098.6 6990045.6 16048539.3 7712562 5004926.3 20486055.3 12025011.2 11751959.8 0 0 31759744.6 10386947.4 5202578.6 6718669.8 8589609 12448364.6 9719718.9 10442305 4437108.2 4487065.8 0 8099308.9 9987110.1 9503212.6 8580004 10799913.6 4568118.3 9175256.7 7229052.6 0 0 1841714 5483208.8 580.5009_26 - - - - - 580.5009 26 4 580.5588_57.1 0 9539627 11049770.3 9111702.9 1519217.3 2010570.8 0 0 4178175.5 0 2055455.1 0 0 0 0 1375188.6 0 0 0 2401460 1552985.1 1874480.4 1902647.7 0 0 9249674.9 10335238.5 3838542 2339208.3 1896157 1639811.8 2023071.8 1760354.8 1470912 2555029.7 2017722.2 1735279.3 1763919.9 1522245.7 0 0 1562352 1539803.6 1716205.1 0 1836375.4 1165711.3 1787471.5 10124105 7046797.6 7653072 10006666.1 7145179.3 11757995.8 1185313.5 1391293.8 0 1454260.5 0 1515053.4 0 0 1988454.5 0 652524.9 0 2139149.7 2202378.3 0 1761505.2 0 2747460.9 2283433 0 8441691.9 8462635.2 0 0 0 1485202.5 1532995.6 0 0 1661539.1 0 1171297.4 1641660.6 0 0 3800711.2 1359577.1 2637752.3 2696673.3 0 1592987 843032 2010552.2 6069665.5 6924736.1 9611720.2 11838424.1 7799917.2 8438379.2 0 2276322.7 0 1393658.4 0 1915360.6 0 0 2212411.2 0 2990038.6 0 0 1607228.3 0 2193506.4 1411750 1488583.8 0 1697296.7 7473670 2402250.8 1958454.6 9371197.2 957367.7 0 1043611.7 1096053.1 1847861.4 0 2374598.2 2774289.4 1142371.3 1191441.5 0 4950896.9 0 0 0 1409888.8 1593668.4 2083013.2 0 7291673.5 7670770.7 0 14392693.3 10979839.2 6881559.1 2986476.9 1225393.6 0 1931024.1 1602741.9 1525358.3 3024309.4 0 1900196.6 1402148.6 1388504.8 0 4246086.7 2775736.9 1825826.6 2357218.9 2626090.3 1035049.6 0 1556711.3 1008554.7 6968905.2 8701926.5 0 962680.1 1684872 0 2554355 1439150.6 2322882.6 0 1432283.7 1688102.8 1846251.7 0 1703188.7 1429646.3 0 2902911.8 0 0 0 6298978.2 3333624.3 9082359.5 5778497.5 7412270.1 14815520.6 7299770.5 7043765 0 0 2047260.6 0 0 0 1219369.2 0 1945520.8 1824119.5 4009927.8 0 1662521.6 1079037.4 0 0 1555476.8 1798458.5 1990171.5 0 4742691 4437698.1 1313759.9 0 1501764 0 1321268.6 0 0 4931478.8 0 0 0 0 1887741.2 1665558.7 1691747.7 1672538.6 0 1963926.6 1354170.5 10837743.7 5770404.5 5805566.9 0 580.5588_57.1 - - - - - 580.5588 57.1 4 580.6484_53.7 0 3202090.4 820634.7 1507180.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2227173.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1334442.1 900111.5 2481691.9 2913176 0 0 0 0 0 0 0 799815 1466388.9 1234408 2478625.6 0 2334565.8 0 0 0 0 1235968.7 0 2029018.9 0 1276079.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2422516.6 0 0 2605707.5 0 0 0 0 0 1475572.6 2104068.3 2584331.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2750005.3 1242917.2 0 0 0 0 0 0 997397.2 0 0 0 0 0 0 0 0 1113370.7 0 0 0 0 0 1121356.3 0 0 1556690.1 3671463.6 0 0 2340318.9 2092904.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3962007 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1394000 1621356.3 4177538.5 2328068.5 0 1309131.2 0 0 0 0 0 0 1581828.4 0 0 0 0 0 0 0 1115804.6 0 0 0 3217349.9 1887411.1 0 0 0 0 0 0 0 0 0 1816929.5 0 0 0 0 0 0 0 0 0 4316571.1 2903384.4 2068154.4 0 580.6484_53.7 - - - - - 580.6484 53.7 4 580.694_54.9 2820697.9 0 0 0 3882231.2 4717211.3 4920120.6 4115895 5907051.2 5528252.6 4452008 4095959.3 2798902.5 5007813.4 4447867 4246284.2 5624127.6 5722499.8 5949996.3 5518403.1 5018549 5671420.7 4295790.2 4009147.6 5500471.8 0 7069754 5300878.5 5961819.7 4212666.5 4429566 5281814.2 7445606.2 5690946.3 4119183 4741694.5 4140273.8 3789820.7 4895322 5021725.4 3876179.8 5441957.6 5412527 5102895.1 4039812.9 3865294 4370432.5 4750072.9 4334244.4 6351930 0 0 0 6482819.1 5337519.3 5250094.2 5304210 5529030.6 4567611.3 2887637 3597446.5 4314778.7 5698952.8 5258733.4 3968947.5 3987788.8 4034247.3 4837361.9 6061620.5 3847159.6 5228222.8 4522375.4 4949608.6 3898203.9 0 0 6554020.6 4870450.3 6303399.6 5131017 3797966.4 5293841.7 2221236.1 5287721.2 4514211 4405315.8 5159317.2 4518796.4 4336673.3 5484035 4445626.8 4880256.9 4227941.2 4377926.9 5230708.6 5363744.7 5733438.8 6569624.4 0 0 0 7495868.9 0 5653505.5 5517977 3839934.5 4866564 5396142.7 5699500.3 2794051.6 5525808.4 4391105.4 5309718.6 4631155 5165312.1 5791855.3 5034306.8 5674937.7 5079630.7 5514746.7 4100174.5 4880071.1 2633556.4 0 4159646.1 5539532.9 0 5200595.4 5447258.2 5180747.1 4134376.4 6745826.2 5363922.4 4475944.4 5330643.9 3531764.9 3795695.8 0 4949863.6 4071810.7 4077495 4386532.9 4353644.3 5026301.8 3866011.4 4870163.1 0 0 0 0 6849440.7 0 3500326.5 3800668.1 2440982.7 5658587.5 3790562 3899392 4735786.8 4701837.4 4006339.4 6211505.2 4336334.9 4427867 5060862 3648985.6 4558848.1 5130566.1 4552192.9 5448855.1 4782139.7 4087776.3 4853332.4 7568611.6 0 5510398.6 4305761.3 4347094.6 4669227.3 4931972.1 7009268.1 5070527.6 5094208.7 3885513 5573676.7 5803346.9 4634871.3 5552816.1 5328038.3 4466853.8 5075427.5 4410796.1 4825882.7 5374225.8 5977723.6 5144509.9 0 0 0 2461453.3 0 3213204.6 4786592.9 5153167.3 5667449.4 4123529.3 4415746.7 4641646.9 5879532.7 4988108.1 3819697.4 5766545.3 6516471.2 4751628 0 5006582.7 5138660.8 4345393.5 4208787.2 5146745.2 4740287.8 5410629.1 0 0 5360262.4 4641989.4 5347507.9 4901120.5 4981465.8 5376181 4177693.9 7464084 5919883 3708817 0 5253180.7 4600695.7 4389952.6 5269562.6 5071484.5 4627950 5497657.4 4948551 0 2079357.1 0 6397890.7 580.694_54.9 - - - - - 580.694 54.9 4 580.7834_55 570125 0 0 0 1260243.6 0 0 0 0 0 0 1633004.3 2885357.3 613457.5 0 488153.5 0 0 0 0 1266245 1911703.4 5484525.7 0 0 0 0 0 0 0 0 775738.8 0 0 0 0 0 1900774 0 856218.3 819202.9 756845.4 316753 869315.4 625440.9 941367.8 1632404.9 1092440.7 0 0 0 0 0 0 311669.1 1217335.1 1434740.2 2529211.1 1375498 1029191.6 0 84126.6 0 0 0 173579.5 0 158028.9 313039.2 1508790.5 0 1888419.3 963996 1170421 0 0 1185186.8 233628.5 699776 427059 0 1772584.2 728613.6 616075.6 2622231.5 1407802.2 149981.1 4895148.4 0 0 1163780.9 444889.7 981572 2000497.9 1672185.1 4523346.4 1165498.7 0 0 0 0 0 0 0 955284.5 940630.3 5011729.7 0 1339362.8 0 0 469355.2 1220347.9 683530 1097331.8 826282.7 0 4223428.1 1597511.6 985804.7 252899.7 765206.1 0 0 938709.5 810711 0 1147308.3 2602508.7 944372.3 447716.5 1238251.6 0 0 782832.8 0 0 0 462322.1 1214014.1 1022422.5 2093851 597964.9 702208.1 3767582.5 973925.3 0 0 0 0 0 0 0 0 548814.9 0 10605.3 2264926.8 2059052.8 0 0 0 0 2246924.4 0 692859.3 891266.6 1148814.7 0 0 965293.4 0 0 0 0 0 1970886.7 0 50950.6 0 2209233.3 1438756.8 0 785646.4 0 0 0 0 1115022.2 0 779968.2 1014343.7 0 864392.3 0 0 0 0 0 0 0 0 0 0 0 0 1712657.7 0 1252750.7 2595777 2969042.8 0 0 0 510256.7 0 0 2189704 1546417.6 596324 0 0 0 0 0 0 0 548660.1 179034 928298.1 0 1142319.7 702679.9 0 0 0 0 0 0 490951.3 0 0 0 0 0 0 1327725.9 580.7834_55 - - - - - 580.7834 55 4 580.9044_65.7 19602615.2 15604138.2 14851207.2 14709350.7 11798865.5 9151507.4 9762929.9 13430712.6 14050725.6 13131777.8 13790656.8 14091805.2 12332284.5 11637131.2 12104077.4 9828736 10288317.6 12241081.7 11927864.3 10999058.2 12794506.4 10912772.9 8971027.7 10101670 10586105.4 11950516.2 12147416.7 11727614.8 12247965.9 9333089.2 12567063.4 8899852.8 11764250.9 12109416.4 10530694.1 12908766.7 11348311.1 10323409.2 10353849.4 11742495.1 13200917.7 10716243 11290298.6 10091504.6 12229778.6 11601349.1 11993303.3 10074596.9 11287592.9 8326299.3 10537125.2 10100089.9 10766549.2 9971581.2 9849081.1 9552001 10998554.1 10746556.1 9940136.1 11389034.2 10723999.2 10073710.2 10124807.6 9089718.7 10629411 10098490.5 9115912.4 10269445.6 10768807.8 12481483.2 11646567.6 12773611.9 16160909.8 13991717.2 9767394.8 11753209.1 13480563.9 14410854.5 14745883.8 13145382.6 13429525.4 12353432.2 15992691.5 14009666.4 9804136.7 12623286.3 13411993.2 9702653.1 12485938.2 12691049.3 13421144.9 10420552.1 10911255 12632332.6 13225890.2 14886642.9 15273380.5 14145631.7 16978587.2 15972179 16473101.7 16855284.4 14413476 18189300.8 16671747.7 15451489.7 13950566.1 13852766.8 9424832.9 11901336 11496011.7 11434545.5 11541141.9 10634531.3 11161449.9 10938718.6 11022623.1 11042408.2 12402079.4 10928177.5 10388975.6 11630939.3 10899881.9 11079673.7 12488567.7 11953178.2 9186985.8 11144372.9 11880436.9 11376650.4 10878610.5 10973815.6 11108056.1 10676121.9 10652062.3 9913162.3 11312480.4 5696566.3 10582957.5 11552161.9 10801239 11458499.2 11596126.9 10839228.3 11545994.5 11916344.5 10694058.3 10629351 11039907.7 10508857.8 7666739 8283196.9 9484228.9 14929613.8 9085621.9 10833801 10632386.5 11891331.3 11239493.2 11165365.9 11073429 11225146 10345780.5 12556587.8 11641361.8 11706126.4 11302798.6 12771160.3 11116713.7 11404212.2 11670572.5 14230301.2 13849538.4 9157983.9 10740742.9 11435344.1 11762588.4 10705337 15007667.1 14025222.1 11726584.5 14320839.6 9256763.7 12775128.3 12330286.8 12720189.3 13178946.8 12725197.9 15816021 12130028.4 13901928.4 11682055.1 15015798.6 11980086.6 8952390.5 12393882.6 11291913.5 8849434.8 8995530.3 10402149.4 9713238.1 9481110.3 10732826.9 9795208.8 11034766.6 11760491.7 9897198.3 9209002.7 11348747 12007648 10531335.3 11068978.2 9398595.8 11491956.2 12471673.5 9194470.9 11709800.6 11716582.8 10718467.8 11213566.4 14153801.9 13395662.4 13547710.8 8240739.5 14630630.4 12145028.3 16475566.4 13301128.6 12961656.3 11340224.6 13130839.2 12322456.6 12110780.1 13086612.6 7680018.1 12521383.9 9904039 13160903.6 16371117.1 12538090.2 13239811.6 14537295.1 15569157.1 17476267.5 13926297.3 12299301.3 12969443.9 580.9044_65.7 - - - - - 580.9044 65.7 4 580.9819_59.5 3374647.2 0 5334187.4 8851716.1 4889362.6 5504338 7112855.8 4932306.7 6941201.1 4680292.5 5601672.6 4851473.3 4627521.6 5329742.4 5332504.4 5259129.2 5030162.5 8377810.4 5874792 6245381.4 5674215 5486807.2 4767290.8 5305761.7 6543016 4982614.9 4815069.5 9221985.4 6447462.4 5187617.4 6580643.1 5687459 7648873 4503123.8 7798592.1 5787861.8 5890298.5 6280150.9 5804410.7 5128617.7 4199937.4 5768671.7 6179097.1 5278992.1 4815765.4 6821329.8 4669481.4 4730290.5 5607140.1 6339433.2 0 1688366.4 5522846.2 6324806.3 8184491.3 5151440.2 7341351.7 5658166.1 4157799 5199824.8 7396547.5 4873348.2 5905265 4476087.8 5027618.9 6414887.1 5726774.7 5274909.8 5390326 5369700.8 5485230.9 6864543 5767716.6 5346249.3 8847877 7570422 5290677.3 5739848.2 5698904.4 5743878.2 5456326.6 5186892.5 9044483.5 5512795.1 6195081.9 5822105.6 5015050 6915066.2 5725483.2 6144677.1 5402311.5 5426208.7 7740626.1 5101947.3 5468321.7 5203349.9 5810251.6 7193555.9 4717764.8 0 0 7222723.1 7099910.6 4497403 5243788.6 4620234.5 5727539.5 5854265 5539845.6 5997424 5441369.7 5528881 6136334.1 5832710.9 5953841.4 5622615 5784071 5033180.8 5951132.9 5161405.8 7223081.3 6240662.8 5488158 4529053.5 6084860.5 5290878.7 11085412.4 5460557 4700174.1 5235636 5515002 6314234.5 6997076.8 6237875.6 5940242.5 4723896.8 5044496.2 5338520.2 5296405.5 5288935.3 5696299.3 5306432.7 5487744.5 5429097.9 6655858.6 5787547.3 6922372.7 7381629.3 1472682 0 8482676.6 0 4719056.4 5169375.2 8561685.5 3204307.6 5598051.3 4372969.3 6341351.7 5093772.6 5826380.9 5271125.8 5474224.7 5619941.5 6377105.5 8870353.9 5983773.7 5730212.1 5660537.7 5253680.7 5279275.3 5824240.3 6651002.6 6617936.6 2092285.1 5340152.8 5297715.1 5049429.7 5642822.9 7009415.9 6580556.1 5329066.6 5306029.8 5712152.9 5742220.6 5858453.2 6227936.9 6343085.3 5250796 5479869 5862135.4 5861577.3 4789252 5316021.9 8657063.7 5329748.9 6837633.3 6463965.6 0 0 4073068.7 3739207 5610316.5 4785610 6116992.8 5346308.7 5448722.6 8260855.5 6100564.1 6215211.4 6964774.1 5867901.8 9514346.6 6414934.5 6429071 7788736 6437734.6 4725353.5 5560232.8 6928812.5 5605552.3 6605574.8 4979491.3 5883925.7 5763033.9 5763973.5 5013629.3 5946011.9 5119680.5 5225007.6 5048917.2 5480700.9 5612624.8 5604491.9 0 6463476.2 7165966.2 4912385.8 6719018.2 6122341.3 5874168.3 5584069.1 5096863.2 2911018.5 3138004.1 0 4647989.7 580.9819_59.5 - - - - - 580.9819 59.5 4 581.2383_32 0 0 217154 664734.6 801821.6 81184.7 1221418.8 774862.6 1297086 1648333.7 1004981.2 1343781.3 3945105.4 2550537.4 3575756 779578.3 1308719 3448594.1 2479472.7 1091740.6 2247200.7 848109.2 1594186.8 1732044.4 1046437.4 1216914 1020876.9 331902.5 1414897.7 1010634.2 1522014.9 430325.3 2213598.8 2202949.1 521624.7 1275897.8 2133335.3 1995453.3 1499923.3 4181063.5 2692345.5 1989043.7 5659645.3 1069578.3 2478253.2 1322687.7 898613.8 1640991 2515674.7 1993971.7 157760.9 0 49908.1 812677.2 532701 735587.5 2293934.8 1574892.5 1965109.8 287524.5 1283188.8 1123474.6 1210109.9 2014280 1837840.5 946316.1 934354.2 854597.9 2381847.6 555181.5 956452.6 290362 3157392.3 1627575.4 906795.7 4062965 615915.5 1019898.1 2301489.6 361927.2 2684274.6 900172.9 2136012.7 1621549.5 2191173.1 2543709.5 3723491.5 956266.4 775747.3 549258.6 992143.5 2401670 471292.3 2494520.3 1107140.6 3433028.9 4396842.8 2030808 1208850.1 1995954.4 741330 401543.1 1141023.8 727582 746923.5 695211.3 1143809.8 1475743.9 633588.9 1014807.2 2515168.1 1320142.5 5079327.5 660340.5 2000170.1 1529760.8 4119743.2 1792498.6 1045866 833031.7 3715395.7 3118109.9 1303274.5 1236001.3 801013.9 2681525.4 620059.2 1045610.3 1004951.6 1465630.8 1075001.1 3653384.4 558932.1 2085176.6 1351061.7 3672126.7 2106423.9 0 572318.1 1503267.7 758086.9 2600152.2 4058688.7 869858.9 523709.7 2829062.9 1462458.8 0 946442.4 1720267.6 0 514931.5 2735234.6 1397326.5 0 879615.4 1158806.9 892610.7 1085231.7 1109882.5 1549645 1644384.2 783082.4 1212074.9 2798773 1493595.2 1591340.1 1100500.7 1255093.9 833055.8 1029580.2 846932.9 2047964.3 866227.4 936696 3034165.5 931746.2 1496017.1 2360278.2 2050931.5 1320808.2 1334014.2 1380742.5 2245501 1221067.6 1112377 2415996 736996.6 1390183.9 1151401.3 1173974.1 896483.4 2434018.2 2113080.2 2021638.6 1151481.3 8316886.4 0 0 1178745.9 466404.9 2278892.7 1538246.6 326792 1824415.3 2888556.7 1035642 432055.3 2264517.8 4089620.2 574018.9 589111.5 0 2465613 1076527.3 1822252.8 4597078.8 2991034.7 1302783.2 3000048.9 3960352.8 669074.3 1052796.1 1651908.3 804376.5 526640.3 1525388.4 777294.2 1054195.9 2206351.1 2006293.3 1324295.1 733658.6 796446.9 0 1112259.6 2228020.4 557000.5 785093.3 677510.5 904635.5 2529344.3 4378581.3 1425836 1099237.5 321590.7 1937280.7 581.2383_32 C06834;C07773 Atorvastatin;Ambenonium M+Na;M+2Na-H Multiple InChIKey=XUKUURHRXDUEBC-KAYWLYCHSA-N;InChIKey=OMHBPUNFVFNHJK-UHFFFAOYSA-P 581.2383 32 4;4 581.2928_19 0 62924.6 69995.3 65097.7 374277.3 214906.4 0 0 0 1217199.9 265440.7 2297737.4 1540308.9 1792520.6 922141.7 79059.2 927880.3 1579134.6 1436817.2 0 662687.9 0 0 53704.2 0 0 0 707181.5 0 219165 522602.6 0 0 516047.2 529933.7 756050.6 0 0 0 900222.3 1344685.8 136500.7 2006873 0 552218.1 2256577.6 0 0 0 0 0 142527.1 0 0 0 0 0 0 243023.9 911229.5 482531.1 0 0 0 0 369685.5 0 2953890 732073.2 1258938.8 0 606256.5 573034.2 803327.1 0 0 487182.9 965318.5 0 0 0 0 112632.2 95814.5 2029672.3 0 0 601335.8 437742.1 156573.4 0 0 0 113840.5 950503.6 0 0 0 0 0 0 0 0 0 901722.9 716649.3 1161180.6 10959.1 478225.6 346096.1 0 0 0 0 0 1045457.7 0 1804613.7 287905 466304.8 0 0 0 0 571281.7 0 0 0 0 0 1589369.3 407386.6 892470.8 2033063.9 2325799.3 1158286.4 595983.2 687094.4 771324.3 646200.6 300242.5 2045973.9 0 232755.8 463027.6 0 0 0 0 56841.2 59944 59095.3 0 734520.5 1061031.7 1258152.8 448985.9 523447.5 348226.7 41695.6 1827576.3 707650.6 0 0 373694.8 146236.1 0 92254.5 1244050.5 0 0 610942.4 2555311.5 1322235.3 0 0 0 0 1449860 0 0 0 713856 637415 1540393.1 74433.6 0 41334.8 0 0 1072246.3 0 0 0 0 0 0 0 0 86808.8 0 0 0 0 0 0 65008.4 1174158.9 0 60505.1 0 639655.3 0 0 0 0 0 861273.7 47053 0 0 0 16957.2 0 0 0 110130.3 0 1634393.7 879606 887922 1005905.1 207466.5 1132567.5 251852 0 1703712.6 547010.4 1505151.3 0 0 0 0 0 0 0 932048.3 581.2928_19 C03642;C07704;C20552 Taurolithocholate sulfate;3alpha-Sulfatolithocholyltaurine;Taurolithocholic acid 3-sulfate;Moexipril;Terpendole K M+NH4;M+2ACN+H;M+ACN+Na Multiple InChIKey=HSNPMXROZIQAQD-GBURMNQMSA-N;InChIKey=UWWDHYUMIORJTA-HSQYWUDLSA-N;NA 581.2928 19 4;4;4 581.3986_25 4581491.4 6950741.4 0 0 0 0 2383977.7 1020260.8 0 0 0 0 287759.4 0 0 0 486116 0 0 0 0 0 2585879.6 0 0 0 0 0 0 0 1280312.4 3526769.4 0 0 0 0 952654.5 1807604.2 2875566.7 894554.3 0 0 3740650.5 10428.7 0 2853368.3 0 1469430.6 0 0 0 0 0 0 436343.1 5498081.1 770151.9 107837.8 571452.8 0 0 0 6234687.6 2379708.8 0 875941.6 869255.6 1005705.2 5211467.8 4416360 2221998.8 0 0 0 0 0 0 0 2836986.5 0 2882314.6 0 0 1991467.3 3388280.3 1955309.8 0 357483.7 0 0 0 0 0 1056327 1858219.5 3244347.7 0 0 0 0 0 0 0 0 3929952.6 1713782.7 0 0 4392883.7 0 0 0 0 5536108.4 0 3827296.1 0 0 0 1806256.1 0 0 0 0 0 3468324 0 0 739604.1 0 0 1538925.5 1287275.6 4825953.1 0 0 0 0 675361.9 3926153.8 26833.6 2048983.2 0 356902.7 0 0 0 0 0 0 0 0 0 1083796.3 0 721740 986419.4 965125.1 1530390 0 0 0 0 1488689.3 3198717.4 0 1823388.3 9088173.5 0 1290950.5 2329251.7 0 898494.1 0 0 0 689374.4 5076982.5 3779232.8 0 0 892329 1312882.8 0 2806821.6 0 0 0 823258.6 2829418.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 660838.4 0 6964278.9 707965.7 0 0 0 0 3054499.4 0 0 1212813.5 5995812.2 0 0 0 936715.8 0 0 0 0 0 5402344.6 2483544.9 0 1796589.8 0 608450.4 856561.6 0 0 1011533.8 1804881.7 5474949.9 0 1507784.7 2028829.1 0 1571300.2 0 0 0 0 581.3986_25 C15967 Phoenicoxanthin;Adonirubin M+H Unique NA 581.3986 25 3 581.4544_25.3 0 3138810.2 0 0 0 0 2341783.7 0 2104468.9 0 0 0 0 0 0 1738968.6 0 0 0 0 0 0 1714816.9 3683666.4 0 0 0 0 0 0 1375426 0 2088100.4 0 0 2033478.3 876771.4 0 0 0 3166250.4 0 0 0 5160672.5 0 723511.1 0 5845383.3 0 0 0 0 0 1070733.8 0 0 2079031.1 0 0 0 0 0 0 0 0 0 3751804.1 0 0 0 0 1278886.1 0 0 0 0 1877793 0 1678281.6 0 0 0 1486277.3 1378838.9 1713548.1 0 0 0 0 0 3589945.1 2464792.4 0 1617531.6 0 0 0 0 7073298.9 0 0 0 2732015.3 0 0 0 0 0 0 0 0 0 0 0 0 2742836.2 0 0 0 0 0 2854228.5 0 0 0 0 1852484 0 2863273.6 0 0 0 0 854140.2 0 1157930.9 0 0 0 1939227.4 0 0 0 0 0 0 0 1164279.1 2428980.1 0 0 0 0 0 0 540429.5 0 2410905.1 0 1621817.8 2563829 847210.5 0 0 0 1442267.6 0 0 0 0 2469034.1 543770.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1303686.1 0 0 1486382.6 0 3076313 0 0 0 0 0 4941863.1 0 0 0 1568579.7 0 1466776.6 1214646.2 0 0 2374487.6 0 0 0 0 5060101.7 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 2090596.7 2040935.8 0 0 0 0 581.4544_25.3 C00523;C01986;C03917;C04295;C04373;C05293;C07635;C14210;C14631;C14932;C15326;C15442 Androsterone;3alpha-Hydroxy-5alpha-androstan-17-one;16-Oxosteroid;Dihydrotestosterone;17beta-Hydroxyandrostan-3-one;Androstanolone;17beta-Hydroxy-5alpha-androstan-3-one;Androstenediol;Androst-5-ene-3beta17beta-diol;3beta17beta-Dihydroxyandrost-5-ene;3beta17beta-Dihydroxy-5-androstene;Etiocholanolone;3alpha-Hydroxy-5beta-androstan-17-one;Etiocholan-3alpha-ol-17-one;3alpha-Hydroxyetiocholan-17-one;5beta-Dihydrotestosterone;Epiandrosterone;4-Androstenediol;Androst-4-ene-3beta17beta-diol;5-Androstene-3beta16alpha-diol;3beta16alpha-Dihydroxy-5-androstene;Cetadiol;11beta-Hydroxy-5alpha-androstan-17-one;17beta-Hydroxy-2alpha-methyl-5alpha-estran-3-one;5-Androstene-3beta16beta-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=QGXBDMJGAMFCBF-XYQQMQERSA-N;NA;InChIKey=NVKAWKQGWWIWPM-ABEVXSGRSA-N;InChIKey=QADHLRWLCPCEKT-LOVVWNRFSA-N;InChIKey=QGXBDMJGAMFCBF-BNSUEQOYSA-N;InChIKey=NVKAWKQGWWIWPM-MISPCMORSA-N;InChIKey=QGXBDMJGAMFCBF-QRIARFFBSA-N;InChIKey=BTTWKVFKBPAFDK-LOVVWNRFSA-N;NA;NA;NA;NA 581.4544 25.3 4;4;4;4;4;4;4;4;4;4;4;4 581.5134_26.2 2556253.7 0 0 0 5211952.5 6225640.8 5072030.5 4516720.6 9462083.9 10503551.4 5026378.3 4176164.4 1368398.9 1219856 5350475.6 3151231.9 2765005.8 7475110 5255738.8 3934749.5 4720804.3 3448005.1 4832628.1 1950209.2 4939040.9 0 0 3933416 4758827 3919052 2219553.3 3096722 7259921.3 5468439.6 0 3482518.7 2837021.1 4976324.6 4151823.1 3934835.8 3513450.4 4601615.8 12256912.3 1948915.8 5536442 6119673 3223692.1 3870750.7 0 0 0 0 0 0 2621567.8 3873681.8 4404089.9 3061661.2 2176642.4 5978103.3 0 4940457.2 4499737.6 3358325.5 0 5780714.2 4052158.6 4461480.9 5229892.1 4568439.5 5669776.1 6086521.9 3465562.8 3071701.3 0 0 2905407.7 3857180.7 10190580.4 4392190.3 4903820.2 3162804.9 2821351.5 2472876.5 3915807.1 3442333.5 3138238.9 3134693.4 5001410.3 2547338.7 3160331.1 4659885.3 3088033.2 1448302.6 3210505.3 10863363 12704795.7 0 0 0 0 0 0 3983518.2 9128845.2 5703113.8 3599957.5 3105503.4 5489215.1 6305269.1 2567240.3 8217639.2 5179703.4 2992555.5 7754972.1 1885310.5 5603368.8 1606858.3 3304013.1 5562164.4 1474577.3 3054893.1 8027672.2 0 8899477.8 3281332.9 0 5379458.9 4572925.5 5419817.1 2040121.5 7272572 3042097.3 9459653.3 1665195.3 3246377.1 1800268.6 0 4839715.5 4575408.1 3996512.5 3414884.2 2330367.5 0 7378770.8 2894897.7 0 0 3465175.7 0 0 0 5238200.1 0 0 2608893.9 3508346.2 5101992.3 4730528.3 4569660.9 4315489.2 3068862 3198173 5978368.5 0 4897540.4 2124215.6 2960178.5 9187937.6 3581190.7 3548593 3405837.2 3852189.7 0 0 0 6496756.5 2609328 3733914.2 5630079.2 13725375.6 3653197.7 3003016.5 0 4011148 2065234.7 0 3918566.8 0 4005667.1 2422469.7 0 7968768.9 4094367.7 6256458.3 3780596.8 0 0 0 4671043.8 0 0 3798496.2 11571337.1 5394141.1 3391664.3 5818355.9 2914345.2 2978534.8 5675190.9 4659676.2 5765436.3 7205791.6 2055975.2 3949827.5 2763146.1 5480391.2 3887670.6 2814708.3 6689508.8 5516547.4 5269136 0 0 14112888.2 4578581 1695191 4000986.2 4851204.7 5648839.4 5579667.7 5700410.8 0 3734088.7 0 4048942.3 3014303.2 3945210.5 4934705.6 4509778.2 2348903.8 3786799.2 2747195.5 0 0 0 3670920.9 581.5134_26.2 - - - - - 581.5134 26.2 4 582.2943_41.3 35265960.8 37443604.7 45727588.8 45973423.1 10632758.4 16367474.7 13930933.6 27524758 24271039.3 19330317.5 18018215.1 25427320 18487138.1 29897498.3 16965043.7 22946858.2 14043297.3 16488673 31290564.7 23571792.4 18002793 13575497.3 13664348.9 22283938.5 20619558.6 52274763.9 49743864.9 32311980.8 14494732.7 14150774.5 17309646.5 23478616.1 17618309.5 16552457.1 53288581.1 17638112.3 25160875.2 19337291.3 18228708.7 29482210.2 20195458.5 24816284.4 19039705.1 24396741.9 24968272.5 21474365.3 30090312 12220471.9 48729067.5 53887383.3 51165680.9 35793712.9 44962048.1 45783776 39764148.7 13106514.3 28478501.4 31678765.8 5728502.9 22083296.3 28226611.1 13580798.6 16681690.5 34079315.7 24518406.7 26192961.2 22834187.8 17833977.8 10240871.4 11134487.8 14035707.1 15304831 18546860.8 14536947.6 46844509.6 47065780.1 11140589.7 18176083.1 21322991.5 24236849.6 25114116 18250317.5 42077284 9289826.8 33861839.7 26000143.5 34673123.1 26132867.5 28587284.9 11143853.3 26099012.9 25231755.3 34645042.6 11903990.8 10988562.8 22748411.3 24631520 50178855.7 48758007.6 45742110.6 38763541.3 45031929 45369187.1 19315805.5 17923720.5 20202745.8 12224984.9 36502485.8 9945276.5 32477407.9 16680497.6 30536561.5 20804668.7 23380073.3 20408983.3 28921403.4 30508163.7 19752626.4 27012025.9 20453112 24007714.2 25426760.8 17219991.2 45805366.2 24389031.4 16291286.7 64371393.8 16728354.1 17311194.1 29879639.7 13838524.7 26839063.7 29495879.4 38829272.5 12573690.6 13613053.6 10338317.5 6896758.6 17657396.1 11175824.5 35363900.8 39764373.9 27420749.9 20030199.5 30755547.5 16762747.5 47967359.4 47928165.2 43666428.7 36052916.2 38716017.6 36874944.8 9111313.6 28563019.4 31129183.8 24212894.2 13851049.7 19822714 20946490.6 20786563.6 22399079.2 19569419.6 12728619.4 15975518.2 39460605.7 48101054.7 13671103.6 13422017.5 20780389.9 13276672.8 15042697 14190885.2 26591512.6 40847022.5 41640482.2 34800393.4 14567570.5 24647695.6 29582398.7 35315911.5 20485929.1 39715779 11741600.3 35368598.3 10678085.1 21229343.3 37551823.3 18216259.5 27012067 23364769.5 20192756.7 21006665 12379808.9 14018440.8 25197113.2 31611752.6 61669234.4 60038865.4 42902493.2 43418645 50690677.1 47370858.2 28714859.9 13852742.3 23217987.9 30665267.3 15087190.7 18082650.2 34918462.4 13931532 17015558.8 16982073.3 24306453.1 13528323.5 13902447.7 16325027.1 33498393.5 16236102 20413192.5 26254866.1 34500341 18678417.9 50629742.9 52125934.7 19740309.5 21853033 15831523.1 11805416.8 17536271.5 21084628 17497560.3 28196288.7 17212379.3 17934975.9 0 15840536.7 21800144 25670172.8 13710458.6 19295541.1 24321859.8 13964345.6 35157441.2 50634847.6 46557969.5 49171565.5 20732219.3 582.2943_41.3 C02856 N3-Acetylapramycin M+H Unique NA 582.2943 41.3 2 582.4357_25.9 3601215 3762543.7 0 0 3220405.7 0 0 3690093.9 4694668.4 3288322.2 1918747 3228924.9 3956605.5 2884446 3262032.8 3845788.5 3478723.3 3436642.7 3556252.2 4296786.2 5417953.4 4038562.1 4841308.1 2803658.9 5082060.3 0 0 4135131 3749408.5 2001920.5 4403570.6 3110424.1 2047475.3 4225175.4 3253632.7 2887134.4 4137155 4477009.4 3606627.3 3632434.2 3286192.9 3258560.2 3978816.8 4284491.1 2697955.8 0 3735654.8 2308918.5 0 0 9634061.4 1046472.9 0 0 4871232.6 2730808.5 4984030.9 4901349.8 3394131.1 3902745 3490005.7 3999433 2910418.9 3175488.2 4281445.2 4396814.8 0 3967261.6 4070093 4095569.4 3442590.4 4678131 4871963.1 5519186.5 0 0 2764161.8 0 3428185 4348969.5 3310911.2 5415630.6 4938153.5 3212304.3 0 270815.6 2767998.4 2559136.5 4694701.1 4242373.4 2734434 3683132.9 3924769.7 5329302.3 2567732 3313872.7 0 0 0 2880516.4 0 0 0 3507706.9 5271297.2 6079064.3 4390649.3 4413639.4 3726950.8 4047793.8 4076969 2937159.1 4703217.9 4446735.7 2796964.5 4059054.2 501512.3 1958682 5325220.6 2898950.5 3096684.9 3668098.8 4597540.2 0 2828324.5 4105352 1024164.6 4902733.1 4684856.9 4304106.6 3736985.2 4199956.1 3720897.2 3860362.4 3978586.5 4041602.5 3575248 0 4109708.2 3249007.3 3266230.4 3735381.5 1946259.4 3532149.4 4059877.2 2341388.5 0 0 0 0 0 0 4500873.6 3332759.6 3706669.7 4316913.9 4029492.1 4788164.3 3215629.5 4425652.4 3744626.2 6069334 3773433.3 6869915.2 2333847.8 3511167.1 4629393.9 4206812.3 314777.8 5034846 3824864.6 3706553.1 3532879.6 0 0 3036667.2 3388359.4 2848516.6 4219325.2 3838942.3 0 2698009.4 3573783.7 3847974.7 4643809.2 4494622 3971276.2 4721127.2 3654170.8 3598568.6 3447732.9 3623181.3 2155328.6 3946348.6 4651185.2 3753319.3 0 0 0 0 0 0 3852482.3 1460849.1 4151567.3 3792680.2 3746004.6 3060212.3 2859783.4 7885527 4825736.2 2738694.1 3700106.9 3477510.9 3383179.3 3899922.3 3640775.5 3225173.3 4351815.4 4414293.9 3107343.1 4341649.8 0 0 1535903.9 3150448.8 6679239.1 2055802.6 3796019 3443115.8 4182802.8 2946086.8 3759033.1 3203807.2 0 4199269.8 3101143.5 3265794.7 6541389.3 3948152 3191192.3 3015577.9 4457863.1 0 0 0 3535054.1 582.4357_25.9 - - - - - 582.4357 25.9 4 582.5115_27 5747729.4 3359017.6 1730427.6 1593438.3 4118842.9 0 0 6801025.1 1987924.7 0 918305 0 2577890.9 0 1271613 2973702.4 3966697.6 2224806.2 0 4386440.8 1905708.6 0 0 0 3794958.3 11986915.3 0 114350.3 0 352080.2 2655415.8 6076407.5 0 0 0 0 2875163.6 3813392.5 2717846.3 1620672.1 0 0 1920221.8 4311698.4 0 0 5417976.2 2714075 2361581.9 11739979.6 5926701.7 2494615.9 1094976.1 0 2443740.6 3818936.2 371319.6 0 1768522.6 1483346.2 4173477 3724531 4112833.8 1907131.9 4867250.4 512207.7 0 1322535.3 0 998146.4 5364467.6 2626138 0 0 0 6923437.8 2591635.4 0 4528582.9 3786070.2 0 0 0 3822593.3 0 0 0 1812443.6 748325.8 2071784.3 2452217.4 2652769.9 1130086.2 0 3311186.8 6923763.9 6032763.4 1679034.5 14389386.4 3991272.4 4599217.1 1698608.2 3457913.4 330071.7 3975862 2821289 6487105.7 1754110.9 4400191.4 1541675 0 5496122.4 3584548.2 0 358537.6 0 1814991.4 1030019 1129222.5 0 3853133.3 542922.3 3079291.9 0 2277672.6 13129015.3 0 1204767.5 258380.8 2798291.7 2740429.4 1956635.6 856456.9 3932793.3 2252708.7 0 5648751.9 0 0 5382798.6 0 0 5369491.4 2011999.3 0 9523216 5637253.7 0 0 0 9696234.2 1138968.9 0 0 0 0 802809.9 0 1838392.1 6865697 6004322.3 0 0 470066.7 2062826.4 0 0 3121267.5 1103720 0 0 0 0 4362310.7 0 0 4011692.9 4799991.3 503987 0 0 0 3320073 0 3721498.7 0 6152996.6 0 0 0 0 0 4461396.5 5030577.8 278086.2 0 0 0 0 4804013.3 0 0 239727 4419101.3 0 0 1930746.9 1253044.7 0 0 2037903.7 3145306.6 2493060.5 3903481.4 10645941.1 79655.2 0 0 346939.6 3073257.5 0 1787114.1 0 0 4022901.6 4060461.1 0 8440147 5315847.4 0 421571.7 0 1055647.5 1591396.4 0 1293022.5 0 5608712 0 2515035.5 1786895.7 7021824.7 0 0 0 0 6530737.7 582.5115_27 - - - - - 582.5115 27 4 582.5562_57.3 0 9406730.4 5591502.9 5663135.8 855244.6 320800.7 264674 229444.2 416319.8 297099.4 584121.2 247303.1 131230 234629.2 178921.1 246653 690491.7 343897.3 399386.5 1271406.9 563951.5 958516.7 485098.8 283379.7 721779.8 5721465.2 6004355.7 2741362.9 590963.8 808413.5 428884.3 591218.6 1096649.9 856514.2 1046722.4 931920.6 1009640.3 465234.9 494033 600896.9 275469.5 457417.3 754792.1 180257.8 906136.2 268056.4 0 690977.2 6387133 6813508.3 7372624.6 9971595.7 4776261.6 5663964 245057.4 1072659.1 545739.2 1196921.2 282050.9 275071.1 449809.4 765355.6 369714.8 0 507645.8 390826.6 619933.5 815569.8 300856.1 795373.7 566312.8 1104302.2 561669.5 507013.4 6118065.3 5498568.3 168632.8 387122.5 1335080 388949.7 129729.8 302800.8 1243483.8 605775.7 1338494.6 280677.1 68034.1 0 386119.7 1217304.4 455254.6 52965.5 1625030.7 241679.7 381542.8 1037845.4 912948.2 3803916.5 5938280.8 8020239.5 5891040.3 4500089.9 4310733 651531.5 0 467394.3 0 551289.9 0 2439334.9 426546.2 638063.8 818781.8 897307.2 557373.2 513319.9 572595.4 696926.7 700228.7 1413811.1 657859.4 619747.5 570569 3988113.2 602895 3108778.3 4276368.4 955178.8 414087.5 529615.8 625986.7 1139944.9 570759.7 720598.8 461002.8 445954.2 483243.8 0 384281.4 0 658130.9 479404.6 0 459270.7 580759.5 0 3921771.1 3163135.4 13919245.7 9036940.8 8036276.2 5111153.2 895508.8 723965.7 690236.7 233490.9 1156859.1 299148.4 478319.7 688075.8 357258 3666833.5 517006.2 378676.6 824626.9 855034 578308.1 254708 596257.6 347206 325407 187045 896435.6 5364535.4 5087846.9 681302.2 333544.7 65244.2 293000 671152.8 496139 176226.9 615476.9 495534.9 0 375472.6 212645.3 754066.1 180004.5 724103.1 501648.2 189124.8 650900.1 0 529928.3 449384.4 5876630.3 5749384.8 6234707.6 5179504.2 2494843.4 5593797 2291566.2 531201.7 250641.2 44569.7 479877.8 852400.4 220804.9 79668.3 588614.1 0 2143606 312036.5 0 305443.2 367164.9 97423.7 1673645.6 232405.7 51583.2 917017.2 5589033.6 3629666.2 0 935094.4 331863.1 0 393557.2 121780 981896.1 1722972 351479.7 0 0 227714.4 463250.5 0 192424.1 285577.8 1468969.3 0 134012.6 10556586.8 0 6445259.1 0 582.5562_57.3 - - - - - 582.5562 57.3 4 582.5768_29.3 45819 0 0 0 713675.2 66122.3 57527.3 664833.2 480327.1 1475900.7 1287081.8 0 0 343869.7 44826.8 599020 1745474.3 0 0 395330.6 45777.5 767403.3 249256.5 0 702100.6 0 0 104860 246483.6 0 16196 1479250.3 1859864.2 0 15570 459101.2 185572.3 72663.5 185112.4 753796.4 0 439449.8 0 801956.2 19813.3 191956 0 760282.1 0 0 0 0 0 0 19622.8 0 305191.3 1634730.3 0 9555.4 1355608.3 179433 0 0 0 0 0 261728.8 123849.8 0 207177.2 635643.1 545363.2 1369626 0 0 48989.5 21629.7 339812.9 94082.9 2372.3 105251.8 0 0 632295.1 0 912148.2 390337.7 291096 0 510982.3 1068424.5 0 180017.3 0 109527.2 0 0 0 0 0 0 0 414521 0 590919 0 187530.7 0 0 567317 916500.9 198939.2 147883.3 0 285657.7 174065.1 180740.3 2104670.4 0 247328.2 141229 215407.8 0 185441.7 0 0 155806 146230 143845 0 232057.4 0 0 2347287.1 585385.2 140883.8 0 835789 0 160389.2 141893.4 0 125147.1 210949 0 0 0 0 0 0 0 1356062.2 0 0 887273.8 38222.8 748336.7 227802.8 44900 746149.9 0 1063342.1 132461.7 755989.8 52731.8 0 121665.2 51245.8 336762.6 0 0 2162642.1 0 0 0 27361.7 0 128693.9 945888.7 976909.3 0 204512.2 0 0 83142.7 85860.1 0 308520.7 140281.8 75342.6 358219.6 106886.2 0 1105759.4 1229553.1 0 0 0 0 0 0 905135.6 67447 52880.6 383346.7 1067243 0 270466.2 129143.9 0 0 0 16598.6 0 0 77032.8 100793.9 1500496.4 796417 105162.4 0 0 0 0 0 0 0 22239.9 212115.7 0 0 1187664.7 0 0 315432.7 951755.8 0 1035653.6 1636101.6 148344.1 0 54972.7 0 0 0 0 582.5768_29.3 - - - - - 582.5768 29.3 4 582.5825_23.8 932554.4 666060.2 0 0 746278.1 1285395.3 969627.2 1191076 1339356.5 1262100.8 1029050.1 1425875.3 1720221 1502872 1393759.7 1410955 2058829.6 1270826.6 1274386.6 865774.6 902630.3 1741091.2 1334880 1376597.2 1195319.3 96689.1 0 1512475.4 1159353.8 1027678.4 1074196.3 994879.4 1044087.3 298010.6 251366.4 1344903.8 633229 933540.9 1437654.5 614706.2 1363023.4 975653.6 971991.3 713013 723419.8 760841.2 0 744359.5 0 0 0 674739 0 0 1553666.3 965343.4 765193.3 1581472.2 1019237 1075269.9 1036400.5 1625310.5 1009943.9 1544794 1164247 1710479.5 1192122 1275454.6 1013679.8 1972763.1 1531156 928440.2 966740.8 1323022.8 0 0 748543.1 696850.7 977297.4 683736.8 1219349 677216.5 120287.7 735176.3 1200480.6 672400.1 675739.8 885457.3 931187.6 1087664.1 1361225.8 812345.1 1048096.4 651609.9 1123075.2 783094.5 0 0 0 230032.4 695671.6 0 0 1048503.3 2683035.5 1059649.9 0 988517 0 435543.1 981294.5 958944 1094576.4 876502.9 505284.1 772615.5 625794.4 775390.3 855779 868918.2 848843.9 424431.5 996471.1 0 718277.9 0 0 737350 1018425.5 1343392 884185.4 878523 616399.7 993714 988636.7 1662515.6 1021772.4 0 908664 0 774671.6 882681.1 0 683902.9 881361.2 0 0 0 0 425079.2 0 0 2301614.6 1589078.4 349488.8 1314637.6 1553180.6 1062405.1 1455799.3 1085787.1 1850408.7 1071151 1261041 1368730 1591441.4 391349.2 1102929.6 878807.3 1360931.8 851076.3 1110805.6 1066371.1 1375644.4 0 0 1358901.7 995171.1 648638.9 958966.5 762780.8 906642.8 220302.1 1148772.7 1008142.6 1389022 1060580.8 852950.9 934861.2 923389.2 793541.4 803490.4 1025898.6 968406.2 0 1218304.8 658623.3 0 0 0 1000387.5 0 0 1219574.6 1067288.2 1242028 1423476.9 974700.7 882819.4 1009667.8 1602439.4 1191291.6 0 843205.8 1815566.6 0 243610.9 1256051 1159854.2 1136011.4 1031733.4 966289.1 885380.9 0 0 758450.6 233375.4 65346.1 0 1359574.9 1218557.3 911828.9 723199.1 1026639 0 0 720587.3 1309417.7 0 741735.4 845468.7 1714907.2 0 863131.9 0 0 0 0 582.5825_23.8 - - - - - 582.5825 23.8 4 582.6454_56.6 0 4981761 3957389.2 4169444.5 1961034 1908908.7 1047394.5 1801191.6 1687279.6 2327179.3 0 1540905.3 872556.1 1377672.9 2456765.3 1137294.3 1951289.5 1610556.8 1581075.3 1332881.4 1670117.7 1721689.3 2373224.2 1291035.3 1946092 4213534.6 4293252.7 2814258.7 2082353.5 2204561.1 1545913.4 2797230.3 2115615.7 1789829.2 1935919.3 604213.7 1866844.5 832213.7 801056.4 1249985.6 946364.4 2010403.3 1876651.5 1706274.8 1228530.9 797884.2 1058390.9 2168495.8 4088208 3931697.5 5564174.5 5662643.7 3540815.8 3509274.8 0 1945515.4 0 869272.1 0 740778 2200958.2 1206152.1 0 0 679079 421780.3 1690073.8 1501448.3 0 0 840497.8 1830326.3 1728232.4 986473.5 3808201.4 3703041 1171831.5 2168618.1 1768560.9 1954935.1 2815892.2 0 1146269.4 1563554.7 1854123.4 1834742.4 1424104.4 736468.6 1889929.1 2311490.2 1818781.8 1357148.3 2659989.9 1478865.7 0 1241410.5 2128332.5 3489249 3747499.5 4688925.9 4739077.2 3939339.8 5146354.2 1838886.6 1427866.1 0 1686665.4 1088155.8 1873199.5 1745654.6 0 1364021.9 1231349.7 1893654.2 1922184.4 1426834.4 1534852.8 0 1645872.4 1709340.4 1786687.2 1560132.7 1623698.6 4743928.6 2300612.1 1701850.6 0 1070721.8 1448570.9 1269310.1 1527932.7 1615987.7 0 1139151.4 1984569.8 1245815.6 1526835.8 0 1777411.2 0 1294616.6 1772769.7 1104550.1 1991073.9 2005305.1 802506.3 3313485.2 3712142 5073322.5 5550730.1 5077056.5 3993632.7 2085635.1 2460986.2 0 2040944.4 1563460.8 981544.2 2233371.7 1288230.8 1811180.3 1329325.7 2171894.7 0 2301598.8 1430701.7 2328187.4 1775519 2189928.9 1189499.5 1205319.3 0 1643825.1 3865128.3 3993026.6 219307.7 1077822.8 0 1973812.8 0 963167.7 0 1520601.2 1611765.1 1879389.9 1473316.6 0 1504853.5 1247804 1744820.5 2156013.5 1487297.4 1321119.5 1910594.3 1986805.4 1249600.1 3376609.2 3207053.2 4583840.9 4812831.2 3809025 4110334.2 0 1415333.7 0 1182579.4 1672185.2 0 0 955988.1 1740945.8 1528991.4 2632117.4 0 1356436 1661798.9 2006055.5 0 1809042.7 1039798.6 1796912.1 0 3824666.7 3795254.4 1202886 1494829.5 1175118.8 0 1164520.1 1572339.1 921399.2 2767375 1393474.7 1661369.6 0 1471504.8 1218702.2 1211101.1 1542825.6 1778912.1 1463544.5 2474549.1 833805.6 3914339.5 4047875.5 4913093.4 2569723.3 582.6454_56.6 - - - - - 582.6454 56.6 4 582.7301_59.7 0 4256103.5 1071600.4 2050091.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1329535.6 1417140.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1268300.6 2142321.5 2075335.6 4428298.6 2040665.4 1810227.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 789502.4 424690.8 0 0 0 0 0 0 265327.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 821179.9 1964722.6 2144436 4561219.8 1114956.2 1737059.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2151744.3 0 1841532.9 0 0 18951.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1129740.3 1762857.4 3796740.7 4205201 1451677.9 1031007.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1338549.6 964569.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1310020.1 1845552.2 4075287.8 4662950.9 1387352.4 1177201.1 0 0 0 0 0 0 0 0 0 5666466.8 0 0 0 0 0 0 0 0 0 0 1873639.7 1368571.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1644966.2 1419711.3 1799938.7 0 582.7301_59.7 - - - - - 582.7301 59.7 4 582.8628_64.3 1875509.3 23436695.9 12840633.8 13144704 723331.3 1038287 728126.3 975239.3 965485.1 1267659.9 674311.5 972401.5 766145.9 588113.4 1072930.6 1090162.3 1338541.8 663310.3 1566782.6 778797.3 773640.7 1156205.8 1464769.8 1520111 693317.8 13314189.9 14575176 7066367.3 1176345.7 862298.6 1040628.6 879613.2 855169.7 830048.5 1475450 751374.6 1315198.9 677375 1538855.9 1782270.7 464643.4 861320.3 587314.1 635805.9 1026879.7 898953 1587530.3 2136693.8 11184252 11930011.7 21854731.1 22672210.8 16333986.9 15356115.7 957337 738944.7 1735998 858476.6 561057.2 584105.2 1145254.9 440600.3 1426655.1 494309 562621.3 863080.5 1534227.3 1331328 1138916.1 818556.5 846537 2296557.3 1256407.3 380540.9 13184743 12559624.6 721926.7 623125 810261.5 726359.7 584338.1 485415.8 958818.4 1169480.1 822660.3 1302915.7 656176.7 677537.9 801791 5351750.4 467802.9 525681 3627288.7 414605.4 505261 1790665.7 1103714.4 10099836.4 9722776.3 21248710.6 20083445.1 10627054.7 9557680 1353479 1233989.3 1923198 863083.7 2261799.8 840039.2 1110933.8 1840082.8 806379.7 866173.9 1140644.7 1232042.2 901311.9 896382.2 1052179.8 1180696.8 717069.4 758874.4 883922.8 1780428.1 11184016.3 1086399.9 755514.2 1958032.8 1697671.4 865264.9 1277395.2 803850.5 873233.5 3112854.1 1240722.9 2307990.6 1016817.5 1789038.5 2890848.5 1559233.7 1832604.4 1554632.1 891937.2 1271134 796836.9 2071552.9 2253282.5 14434404 13707734.7 29390169.4 20419278.2 17039622.9 10244029 2920021.8 735092.6 1100717.8 851230.2 590339.5 476631.1 5332567.9 394104.5 612947 1104391.4 617093.6 556273.3 683686.5 846883.3 2268872.4 767126.3 1211081.2 725057.5 909586.2 1261992.3 2623922.2 16243220.1 12396308.7 647739 1591909.4 810080.4 1045443.3 804451.5 733646.8 1651128.3 804994.3 1081457.4 1721232.5 1103372.5 672984.2 1064390.3 1115462.7 1653383.9 1106934.1 466677.3 796033.5 1110410 666248.4 1053178.5 13924292.6 9670626.3 21674272.6 23169124.6 13129575.7 12401133.8 865434.9 142118.1 843376.5 544809.2 1174278.3 301589 987651.7 790869 1040726.2 598508.8 4139852.3 527288.7 859403.6 558188.3 454744.7 2376414.5 592352.2 1308152.4 466733.7 457832.8 13268447.9 13350214.3 2991854.9 1126580.2 2344979.7 276205 363590.7 391526.1 1368076.6 7629942.7 445860.7 429318.6 2782703 478214.4 1374605.6 1402705.3 577510.5 369140.6 463564.3 432593.2 374719.2 11446014.4 10785276.3 19962177.8 229453.5 582.8628_64.3 - - - - - 582.8628 64.3 4 582.9132_59 0 0 0 0 71946.9 591911.2 357600.2 1265535.8 687584.6 986241.4 378821.3 1311672.4 593317.2 893261.2 1149184.8 300837.9 0 776024.7 616691.6 847688.3 61054.7 876225.9 860422.2 0 0 0 0 0 824764.8 2067 0 733591.9 61286.1 614004.1 0 405304.1 0 2797844.1 650144.7 185741.4 0 739149.3 0 0 1749384.7 865175 102086.5 0 0 0 0 0 0 0 0 570091.6 420252.2 0 0 1056180 385852.5 1042629.3 406267.8 533099.4 505258.9 0 870478.9 442930.8 0 0 381254 884881.3 0 514322.7 0 0 0 0 2424285.5 3068730.5 610658.7 0 0 602695.8 505635.8 518421.9 317644.2 435217 0 678227.2 0 462841.3 0 0 592269.3 771008.3 0 0 0 0 0 0 0 1091727.4 717701 384240.7 119878.3 0 210673.8 3454.4 620695.9 548750.7 811808.8 675546.6 0 1052399.8 1526282.8 1044966.7 1888756.6 642585.2 495227.8 1040201.9 512688 0 0 0 0 485345.5 326771.1 738804.1 969056.3 183366.5 0 0 0 962429.8 1284108.2 0 363379.8 0 734451.8 0 1824404.9 306559.3 714414.3 59013.5 0 0 0 0 0 0 292223.5 628743 0 0 0 925765.4 1061657.4 414637.7 127239.7 962887.5 550909 0 177037.3 203357.1 0 0 0 381310.8 221998.3 327084.3 0 0 0 2325898.7 483997.7 0 595148.2 0 0 1157602.4 156810.4 352011.5 1028691.4 0 1054579.7 459587.7 511618.2 119988.8 824549.3 0 0 855339.4 2306224.9 1083655.6 0 0 0 0 0 0 176403 327242.4 0 603490.8 94391.4 0 673724.9 0 0 0 221070.5 680397.6 207315.9 672047.7 1414846.2 1283803.7 398671.5 33754.8 0 1834043.8 0 0 810948.1 912918.4 0 679657.6 570870.4 2129533.9 689115.7 0 113509.4 0 0 1587696.5 675663.6 624062.5 896775.6 0 2112871.2 0 1061026.6 0 0 0 0 582.9132_59 - - - - - 582.9132 59 4 582.9802_59.8 775225.3 0 2147352.6 1539081.1 1665669.2 2408648.4 1603484.1 1667514.4 1815624 1620289.3 1192649.1 1211457.6 1589593.2 1180463.9 1747710.1 1299835.5 1223410.9 1854593 2695436.3 1705535.3 1902778.9 1315122 1220415.1 1420085.5 2018860.5 1364945.3 957062.7 2855434.3 1692781 1423831.6 1693893 1424432.7 2502867.4 1118428.5 2004916.3 1894718.4 1191950.8 1693355.8 1569401.5 1447263.6 1383352.7 1560448.8 1501328.8 1609620 1420046.8 2381076.1 1555621.5 1654433.7 1511953.6 2244144.5 0 0 1741559.1 1778604.4 1377964.2 1200835.1 996243.1 2247478.7 1388737.6 1175218.7 1772076.1 1873496.4 1287205.2 1083490 1025492.3 2317208.2 1420842.7 1696828.3 1594812.7 2504528.2 1569876.7 1878177 1759513.7 2039851.7 1886792.7 1458949.6 1219306 935958.6 1589947.3 1763389.7 1918636.6 2232190.2 1811000.4 1619515.7 2424739.5 2157678.9 1302557.6 1140342.9 1833457.6 1664321.3 1437494.2 821140 2684903.8 1851361.4 1531824 1639049.3 1600288.8 1739572.1 1550747.6 0 0 1307724.2 1528301.5 909125.9 2143556.1 1812002.5 1468349.5 2528277.2 1479974.6 2052531 1805236.2 1298770.4 1526907.8 1567899 1269384.5 1446331.9 1361528.8 1509751.5 1553343.7 1313125.6 1797262.4 1400365.4 1133908.3 1281717.1 2635047.7 1762091.7 2549421.3 2722548.8 1020456 1881653.4 1887300.8 1877622.2 2183068.7 1801250.2 1523580.1 1559847 930701.1 0 1801397.2 1648082.4 1325090.1 1554319.5 1737445.1 2535406.4 1714642.5 1698468.7 1601855 2201331.8 0 0 1753442.5 0 899171.4 1334165.1 2811264.2 1104619.3 1848732.5 874662.9 1296599.6 1402965.5 1286723.2 1731577.1 1567984.5 1902141.7 1794852.9 1921044 1444502.2 1411907.8 2110134.7 1375207.5 2390831 1397981.8 1862433 2025435.9 0 2159129.7 1990637.9 1358435.8 1824839.7 2236029 2400870.4 1522308.1 1695273.3 1223950.5 1653869 1805153.8 1646401.6 1506605.6 1362105.5 1208210 2727983.3 1382361.5 1723543.3 1802483.6 1065471.3 1254717.2 1710822.3 1525689.2 0 0 615982.3 1580472.6 1814329.6 877015.9 1923054.2 1568356.6 1744366.3 1665408.3 1608838.7 1835680.4 2051875 1892321.9 2231323.3 2012238.1 2231657.6 1184349.6 1951892.9 1849819.5 1771986.6 1856198.7 1463259.7 1516941 1475511.7 1206894.1 1459031.6 948376.8 1410176.7 1683929.5 1095133.2 1214994.7 1774425.5 2107737 2443480.7 1769714.6 0 1835419.5 1505529.9 1411263.8 1419121.8 1636592.5 1441338.3 3193897.4 1400408.1 1554112.5 1291013.1 0 1739589.5 582.9802_59.8 C02740 Photinus luciferin;(S)-45-Dihydro-2-(6-hydroxy-13-benzothiazol-2-yl)thiazole-4-carboxylic acid;(S)-45-Dihydro-2-(6-hydroxy-2-benzothiazolyl)-4-thiazolecarboxylic acid;Firefly luciferin 2M+Na Unique InChIKey=FZWLAAWBMGSTSO-UHFFFAOYSA-N 582.9802 59.8 4 583.2536_27.6 13440700.8 21381711.3 19689350.7 31501523.7 79116228.2 35595312.8 52103701.7 48472330.7 71033581.6 152532173.2 43822052.8 102100536 129942852 72256167 66813333.1 48695288.7 66358169.6 180761305.2 106522821.5 54531461.4 144099327.5 65577128 39512326.6 49671199.6 33836361 25318134.8 0 57329307.4 74387539.9 36424903.4 57359697.7 33329589.4 56661579.6 139384462.8 55903045.1 45779285.2 41517210.1 40225159.8 18374246.1 186526302.7 38931674 79503871.3 137393999.8 31241869.5 67850479.7 35421303.5 29802364.7 18616805.8 30657516.8 30414147.1 31952913.4 59808063 64153601.4 70196476 33027916 55622829.3 83304064.4 55375081.8 46553798 20319176.2 30782617.1 69266517.2 60758544 48255924.9 52418121.2 95706865.6 44970435.3 25259960.1 83784735.2 53126266.2 75703726.3 28604381.4 53175765.7 32849390 59444734.1 62774171.6 22444674.9 57509167.6 127113116.7 50868878 125879461.4 46123433.3 36762263.5 19133221.4 92139003.1 42874124.9 87983842.7 29116597.5 55546659.4 24291372.2 891817.1 120962565.3 14425798 24567557 33391137.7 132293049.9 133683005.6 67381175.4 29759431.2 67142971.6 33856237.9 31323933 32197568.2 24678467.1 56457384.4 48446140.9 45887125.1 43000897.4 33690242.5 79794316.4 54657320 40674940.4 114427839.7 26511632.8 98066073.1 37628574.5 167103099.9 83084954.8 78885413.1 41029853.4 135293939.8 104015302.3 45194800.1 36155721.4 74947313 126182957.8 0 17369468.5 50084412.5 39282745.2 25294021.4 223753166 50490884.8 52805217.6 35220565.6 110240776.9 49263042 21273172.6 26220703.8 30186830.3 36774848.6 83999225.6 83066321.3 20812468.8 43923077 98272557.5 0 41447854.9 33448611 29648346.7 54403232.2 19573282.4 54130811.1 53865917.8 24689491.6 22469271.3 20031334.4 27998789.7 27800478.2 42107933.8 76835160.1 66774676 28550007.4 33552643.8 137630699 73394555.6 65080209 73122779.3 70387451 19699016.3 43877651.8 19924112.2 91473845.7 59427052.7 38984001.1 183034258.4 57226720.5 30507306.6 125332873.5 60371336.7 42998201.4 45145320.3 56020440.8 136508891.5 70453425.4 23618055.7 174497803 19661552.1 54345812 33043225.8 52292918 13585250.6 58436620 81224803.8 182577258.8 40269230.1 56926998.3 26560569.4 52732889.7 47549483.8 41677342.8 41294518.1 129104191.9 32798559.8 53676459.1 103319363.1 43250879.1 36165765.1 55890450.8 37540122.7 24469213.9 26497371.4 42476514.9 43994025.4 38662910.8 43586482.1 170352234.8 95377877.9 38470345.5 53655400.7 207314607.1 43295173.9 51215203.6 42309293.8 18574177.3 39315128 80341239.8 28778624.2 39299175.4 107862328 126118726.1 97370417.1 33463401.6 34544502.4 0 50560347.4 43437628.1 46924846.1 37119591.9 45636148.1 34313441.8 116397047.5 172956862.2 34589310.4 24253172.2 35698180.9 29315002.8 583.2536_27.6 C00500 Biliverdin;Biliverdin IX alpha M+H Unique InChIKey=RCNSAJSGRJSBKK-YKSNQIBWSA-N 583.2536 27.6 1 583.2991_41.3 8734356.9 6822448.9 0 25962282.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22405003.8 36106803.7 0 0 0 0 0 0 0 0 0 0 0 773996.5 0 0 0 0 0 0 0 2975066.3 0 8527216.3 25818525.7 0 8105664.7 26812764.6 8158106.6 0 0 4939644.3 6803341.4 0 5223868.6 6127987.1 0 0 7640124.2 0 0 0 3464484.6 0 0 0 0 2929976.8 2751284.4 35769818.2 23428844.1 0 0 0 5793171.9 0 0 26799606.1 0 0 0 8709487 0 0 0 0 0 8638843.9 0 2784382.2 0 0 32962029 37819550.7 0 11684435.5 11805322 25812298 6116806.5 0 0 0 10234480.6 0 0 0 0 4748340.8 0 0 6984903.5 0 0 0 0 0 0 0 21357260.4 6996139.2 0 44563334.4 4985827.5 0 0 0 0 7777968.5 11080470 0 0 0 0 0 0 0 0 0 5364029.5 9054369.4 0 41460571.9 36120896.7 0 0 0 17122501.8 0 9414558.4 10783756.3 8803426.1 0 0 7520063.2 6919557.1 0 0 0 6230819.5 8385932.4 0 0 0 0 0 0 0 0 13105746 0 0 0 8151693.2 0 0 6017600.3 13242185.6 0 0 0 6410238 0 5535590.3 0 8339688.1 4756456.8 5485623.8 0 0 0 11243967.9 33528171.9 55835196.7 0 0 25778284 0 0 0 0 0 0 0 11793212.6 0 4259000.2 5340820.2 5747240.2 0 0 0 0 0 0 7895844.3 0 0 15885332.1 16710225.7 7148088.6 5682533.1 0 0 4299547.3 0 0 0 4806035.3 0 0 0 0 5274811.7 0 6803717.9 0 0 0 18598349.8 38874241 16712959 0 583.2991_41.3 C02856 N3-Acetylapramycin M_[+2] Unique NA 583.2991 41.3 2 583.4133_25.6 3996646.5 4906871.9 0 0 4386637.4 7885149.1 18515101.7 15877509.6 7300227 0 5397675.4 1833036.7 5597853.2 2419058.3 5749360.7 2497385.4 14339640.6 4022475.1 5071262 4358373.6 5105201.8 6085377.4 17504366.3 8467875.4 5614684.3 0 0 2860398.6 2687649.9 4865961.9 16586436.9 16299223.8 5282954.1 5480030.5 2735371.8 4239780.9 10013738.1 4415933.4 9207192.1 10085885.2 4012819.7 3858300 6297756.8 4074207.3 0 11940625.5 3286136.1 10292104.7 0 0 6741465 3031015.7 0 0 9742304.5 7426693.9 12756514.5 12076817 6748333.8 2335994 4652746.9 5733666.3 8291705.8 10639760.4 4698027.2 8999258.3 6095536.3 6199227.6 9064723.3 5002587.1 6384771.8 4362679.3 2958753.3 4143766.2 0 0 2772791 2971402.5 19950102.9 3798941.3 12178314.5 2480663.2 3899489.3 9905765.4 5151766.2 7465738.5 5029673.5 4485786.2 1861014.8 4308603.6 3956495.9 14912118.7 3561761.2 4157022.7 11068430.4 23996579.1 6782349.4 0 10331022.8 6926944.5 4751129.5 0 0 3936621.3 9666436.9 11225569.5 4775696.1 4042708.5 20234966 6973771.9 4310558.5 6148110.6 5615278.9 6477564.1 8505105.1 3869877.8 6618932.3 4413956.6 4838472.3 10100718.4 2596688.5 4244917 4596092.8 0 2299651 5331087.7 10129293.1 4593210.9 7507977.3 7347966.2 3659330.6 13053633.7 13950166.5 7175029.6 3078432.1 9649894.1 3361113 0 8608331.8 25541860.1 8620046.9 4191773.2 1588713.3 9775832.7 10684223.5 3516384.1 0 0 4239069.6 4558609.4 0 0 0 8003947.8 3838180.4 6684225.7 7779951.1 10380547.2 6428372.9 4684970.3 5957704.4 908488 6480346.7 18063092.2 19396089.2 8632301 4601649.8 9355341.4 3238474.1 8930989.4 18723269.5 5125509.9 2821112.4 0 0 5080993.4 6627839.5 3248814.4 10716502.7 872376.6 5420026.6 6122555.4 10666462.8 7577483.3 4284479.1 8519481.6 6842432.2 8174888.2 9165819.4 12678570.3 1157615 5746181.1 3696191.5 4580570.4 7552318.1 634250.9 0 0 5824594.5 5710024.5 0 0 2222762.4 6646090.3 8048706.6 2913546 7484213.6 7684823.2 5401458 3772013.3 0 2484219.6 10124633.8 2085639.8 15885841.7 9848256.6 8281580.8 1603259 5361277.9 8641036.3 13884638.8 6324030.6 0 0 6957166.9 5197050.2 23657573.8 15833246.9 2757206.8 4587733.3 2091334.6 5197810.2 5712871.2 3444802.6 0 9421374.7 6980890.6 6621656.9 5277172.9 9404593 3741397.3 2390518.6 12767015.9 0 0 6204282.1 4965514 583.4133_25.6 C15968;C16347;C19921 Adonixanthin;4-Ketozeaxanthin;Deinoxanthin;Diadinoxanthin;Diadinoxanthin A M+H;M+H;M+H Multiple NA;NA;NA 583.4133 25.6 2;2;2 583.5855_23.5 206388 114636.5 0 1055491.5 952415.3 372504.3 449911.1 1079730.3 587266.9 328180 305805.1 394750.4 487902.8 299089.5 398985.1 487122.7 293113.2 415307.4 366031.4 330450.1 277776.7 498920.6 446484.6 507068.4 372487.6 1345509.5 0 453717.6 629921 134590.5 714552 632705.9 235048.1 140108 95523.4 270942 398811.1 367414.3 374426 204728.8 473100.5 291948.9 281411.5 153506.9 204986.1 241123.3 57222.1 356601.1 0 0 0 103270.1 0 0 474371.1 326742.4 239446.6 518511.2 504133.8 336524 666707.8 548299.3 365775.3 493726.2 379541.8 118807.4 306336.9 391285.3 312762.8 253563.7 1276852.8 946852.3 302436.4 240782.3 289008.3 0 223061 206436.2 640901.7 232955.1 296872.5 269398.4 37805.1 343771.4 381397.7 175630 359643.2 258320.9 290517 347520.4 143499.1 299397.5 241757.6 437506.4 267970.3 1255268.5 674802.1 0 0 101413.8 1075727.3 0 0 352032.6 376414.6 278290.9 1056322.4 419229.1 312422.3 0 281085.8 253217.4 243512.5 237263.4 0 184584.7 124549.3 197205.9 262473.3 266764.7 370216.9 74041.2 280903.8 1228612 319915.3 0 0 158631.7 349036.2 231374.9 313714.3 311385.8 84978.3 226569.5 605575.1 528794.5 580310.4 0 326427.8 113323.5 201584.8 223030 442200.1 202398.2 397310.8 0 0 0 0 0 0 0 1148141.7 542422.2 115589 444573.4 514358.3 485144.9 747918.5 447677.4 357561.3 304277.8 543431.6 468956.6 521742.6 0 322908.4 270180 581956.6 317125.9 306608.6 383761.7 574802 245089.1 1500625 372249.1 273496.6 226868.2 443982.8 177742.4 353984.2 0 348625.3 497649.3 251194.8 186064.5 529702 266019.9 147691.5 216346.2 311025.7 352792.6 520436.7 183509.8 545619 234785.3 0 0 0 410132.3 85700.9 99836.5 308315.5 276443.1 367676.4 324547.5 339333.7 283930.9 260151.7 507495.4 335788.1 384786.5 196303.7 245563.8 0 596383.6 279875.3 337428.1 417362.8 366279 182467.2 331090.4 0 0 205834.8 96140.7 0 331470.2 375985 410432.8 269281.9 222493.7 355650.1 286107 0 297646.6 406642.2 625239.3 263145 271474.5 357587.4 1807827 748215.9 0 639952.5 0 651217.3 583.5855_23.5 - - - - - 583.5855 23.5 4 583.8633_47.3 2279113.7 1721880.4 4070422.4 4362553 1850460 4216892.8 0 3460321.5 1054341.2 3031361 0 2965633.1 0 2313516.7 0 0 1967216.4 1709456.5 1253842.4 1816862.6 3034687.4 2142221 2219700.9 3648683.6 1782544.9 2642033.4 2414207.8 2682128.8 1350171.2 2885935.8 0 0 1870903.8 927207.3 1946268.6 1928916.5 2641867.3 1944992 2820133.8 10135095.9 0 0 1838374.8 2109733.6 1494898.1 2124780.4 1209336.4 2090479.1 830817.8 907318.5 10608437.2 4850627.7 10822855.2 3642247 0 2310582.5 3558254.5 2303717.8 0 2037332 2009516.8 3182870.5 0 1629521 958178.4 2925893.1 3684013.9 0 1648115.9 2477492.1 3012498.7 1036691 0 2206163.7 1860870.6 2974199.3 0 2754616.2 2100996.1 0 775840.5 738806.6 1686059.9 817533.1 0 0 2486132.6 821700.9 4247857.6 499377.2 6676346.2 2623962.3 0 0 0 2975905.2 603544.8 2360054 0 2105896.7 7461622.6 4993839.9 5004940.4 2284422.8 4017999.6 0 0 0 3020298.1 2749379 0 5675921.7 3553919.3 1620698.6 0 1668755.1 0 6028615.1 1308601.4 658526.3 1618770.8 2498753.5 1384305.9 1702022.1 1517000.2 640192.7 0 4016461.1 980791.8 5984554.1 1610963.7 565194.7 2407280.5 0 316864.4 1680285.6 1834134.8 0 1245213.5 1194078.7 0 0 2199982.6 762009.2 2737377.5 3055539.5 0 2250374.3 5885383.2 2356766.8 3137273.1 1194161.2 176585.7 1692397.3 0 1295909.4 3884533 0 0 2183648.5 0 0 0 3830441.1 0 0 2047804.5 840678.8 0 0 450432.6 2322414.4 0 3834649.7 1072808.3 2181433.7 0 0 0 0 0 2066006.3 0 1148870.5 1328062.1 6322600 3440784.5 1938956.4 6579474.2 2129210 4069490 1458692 2283181 8216012.2 0 1472524.8 3854569.5 458030.6 430130 11114878.2 0 1394852 0 0 0 0 0 2156815.7 0 0 2466379.5 0 0 1337159.6 0 0 0 1322812 0 0 0 3188015.5 2823356.7 1486684.8 0 2355862.4 2669585.6 0 1597024.9 0 2271821.4 3717936.5 1245778 2505745.5 0 677072.8 1865472.9 0 0 3000829.4 2618420.1 1440437.1 2202860.5 3460296.6 1447049.4 4302605.3 799297.7 583.8633_47.3 - - - - - 583.8633 47.3 4 583.9648_66.9 3055668.2 2579125.3 0 1675659.4 2148964.6 0 2089977.6 2244646.4 0 0 4283828.1 0 0 0 0 0 2298014.2 2129485.6 885911.1 1944516.6 0 0 1740668.9 1487590.6 1456376.9 0 9841324.2 1952841.4 0 3649873.8 1532212.5 2656175.7 0 0 1607431.1 0 0 0 2984297.3 0 2718972.4 0 0 0 0 1342758.5 2139287.1 2673323 0 982742.2 3256755.6 2477149.6 0 816894.3 347215.8 2574076.6 1657631.2 0 4363638.4 0 0 0 2659720.2 2580289.5 0 2743823.3 2920647.4 3095708.5 3686349 2345515.3 1441897.8 1097248.2 0 0 0 7948098.9 1748947.4 2121019.9 0 1737113.2 0 2584207.5 1313117.4 2462174.4 1415417.3 2996442.6 2424556.1 1793744.4 0 2782631.8 1655027.4 0 2886030.2 0 2380771.5 0 1496192.1 0 7801582.1 5066137.9 1821619.8 188968 2552207 0 2673843.3 3066035.8 2000043.9 0 0 4105009.5 252902.6 0 0 0 4489184 0 0 2990973.3 0 662533.9 0 995986.1 1674546.9 1470435.8 1701315.3 2176959.4 0 1212851.8 4295914.3 1461549.8 4326100.2 0 3176961.9 0 3259241.2 3339596.5 2403869.9 0 0 0 1775010 1472456.9 0 2972004 2435878.4 2263129.8 1495983.6 2746073.1 6570756 2646117.4 5211939.5 0 0 1064365 2495899.6 2939234.6 0 1315924.8 1836142.8 1250929.7 4041881.5 3194038.6 1926880.6 2485649.1 4824808.9 0 3174910.7 1055660.3 6545211.6 2614411.9 3034280.3 0 929041.4 3117602.1 0 2291441.3 1532989.2 0 0 0 0 0 2509796.5 1958182.3 1599673 3088752.8 0 0 271545.6 2111446.8 0 1323488.6 1054716.2 0 0 0 0 3148601.6 5327033.7 0 3154818.4 1404918.5 0 2619521.5 2257506.3 0 0 3347593.8 3623367.5 849719.9 0 2508537 0 3075464.6 1364038.1 1846410.8 2019559.6 0 583584.2 2714501 4326383.8 9113906.6 2627006.1 2596037.3 0 0 366716.2 0 2598373.8 0 0 2799487.5 1880423.6 3258801.3 0 1831878.4 0 1433740.1 0 1289339.7 2309539.8 888961.8 2674683.7 988918.9 2433664.6 4543583.8 1488728 583.9648_66.9 - - - - - 583.9648 66.9 4 584.2576_28 6408690.5 7035652.3 7960754.7 8631825.4 32738091.2 13813737.1 16621439.3 14047674.1 29628562.7 54844587 15124227.3 39649121.6 48903989.6 28733495 29659281.7 19590982.7 26085841.5 70432892.3 40042032.7 19292944.3 53120982.5 23708331 17746016.3 15902879.7 14858088.2 9341196.6 9520861.9 21494380.1 28107172 14974744.1 23504426.7 6759082.7 22113297.6 50435510 27304454.9 16042437.5 18504524.7 14662686.2 10431801 69196356.8 16883160 31251366.1 56061632.1 10849103.8 24188797 13072378.4 8672096.7 2930738.9 8480518.3 7672629 5126630.7 40645080 21418040.9 23262548.4 18647065.7 19289319.7 29932499.2 23653028.2 13803079.2 12152610 6527795.8 23731580.8 23531954.6 0 5835165 31259337 23353505.8 10696784.6 29452182 12641934 23337730.3 18714546.9 20459605.6 9782053.3 11787376.3 12894842.2 15298520.7 16800266.5 39759405.4 10133648.6 39546376.8 17339176 0 13748318.3 36181001.6 12321599.5 42630659.1 15036202.8 0 3350112.2 0 48175147.5 24427337.3 4139621.1 14532907.9 52194994.7 50175630.2 13813835.8 13572399.2 8739169.3 0 7641038 6410737.1 11002958 19715348.2 14206494.7 23489223.3 14007928.5 10109360.4 33006575.9 18638017.6 10204799.1 45704780.5 19744991.9 37374515 16098275.3 57192118.9 35133715.5 29694124.6 15312892.2 52692236.9 40773906.7 13619152.8 6021191.8 26625755.7 45193542 0 245387.6 15745424.6 13892760.3 16429606.5 79022556.4 20472643.8 17372601.3 10992765.6 39325251.2 23413128.3 0 12393750.6 0 5816553.8 36920743.3 36722303.9 15022430.2 19769293.3 38253611.2 7684999.1 2716276.8 9166074.1 10642032.2 17001612.1 0 20234658.3 23929949.2 5917017.2 10206291.1 14056546.9 10106765.9 8691789.5 20945486.7 28518547.9 26711073 7733603.1 10345158.3 58754701.6 36348419.7 23313359.3 24475591 23011376.1 4031190.7 13653778.8 8365379.7 32321083.3 25097692.6 9400354.9 71752622.7 22697173.7 8254882 44667425 17911474.8 14486207 18545238 21218628.1 52621498.4 25170538.4 4909179.1 62660973.7 7198329.2 19966430.6 8471083.9 21643966.6 5767777 21869927.6 34503655.4 62195842.9 16111627.4 16154174.1 14373648 0 10155929.8 11385093.7 11843444.3 49876320.2 20227749.7 24637203.1 39926822.2 13358131.1 12895566.8 20042572.5 13193935 7198929.4 13059437.9 16001092.8 15407537.8 12030318.6 14581868.9 62143153.3 36261342 12683502 18385457.7 76856205.2 14965556.8 0 13122172.9 7929308 10180934 30369263.6 11287366.1 14563163.4 41315003.5 46002226 36114130.9 16381427.7 13493835.3 0 18247618 15416660.6 16509202.6 9104328.8 16300964.8 11076660 48765797.9 63097587 12776959.7 0 9247446 12726727.8 584.2576_28 C00500 Biliverdin;Biliverdin IX alpha M_[+2] Unique InChIKey=RCNSAJSGRJSBKK-YKSNQIBWSA-N 584.2576 28 1 584.3115_41.8 17144936.8 10053558.2 6847019.5 7529410.6 0 0 2943718.5 11712242.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10994168.6 20830673.9 4147397 0 175975.8 0 12012760.5 0 0 7657026.4 965597.7 0 0 6458591.7 0 0 0 0 2217569.7 0 0 5859899.9 6759732.8 9637607.8 7462087.7 10809531.5 10649778.4 8330227.7 11249486.6 5249424.7 5223095.8 3973781.4 7046568.3 0 0 7909494.5 3778447.5 5484202.5 0 8109448.5 5279952.3 19357952.4 2654193.9 0 934160.4 5261895.7 0 0 0 9477769.8 10020377 0 0 8495966.9 4822692.5 4733125.1 0 0 0 3836411.1 0 0 0 9157584.6 2285324.1 10244357.3 0 13250489.2 0 3546069.4 0 7678954 12608482.5 15878309.9 14701095.8 23293545.9 8309944.8 8260147.5 3461867.6 3319264.1 6756794.4 0 6037146.1 3444909.6 0 0 5716544.2 6556771.3 0 0 3079434 0 0 0 3185777.1 0 0 6933359.5 9747724 0 0 15218929 5188212 4212831.2 3969071.7 12188856.8 0 5804685.1 7761100.8 0 0 0 0 0 0 4866149.9 0 0 0 7741813.8 0 20854043.2 9167533.9 17567699.5 9269364.6 0 8009005 0 5695241.5 24849475.1 5773232.5 4265362 4710004.2 4862749.8 0 4820701.5 0 5557530.6 0 0 21666809.8 0 6877828.6 5905547 7337165.5 4237372.9 0 0 7280208.5 8958234.7 0 6535458.8 5442994.8 0 7285822.1 5940559 7166889.7 5472049.7 0 3599147.9 5455434 0 5902462.9 0 6565429.5 0 4099796.1 4954266 0 0 6942792 16682316.1 13598558.1 24764211.1 9473370.7 9304817.2 7732479.6 0 0 0 0 0 4009377.9 6538560 5356206.1 3043655 0 5568821.6 6280520.6 8895964.5 0 0 0 3531304.7 5682529 0 0 26800342 14830596.4 5521284.3 8792624.1 0 5006611.5 4083522.9 0 0 5768138.9 0 5910881.5 22615438.9 0 0 8144145.1 0 4065449.8 0 0 0 8420609.3 14619483.6 15388336.6 3408789.9 584.3115_41.8 C08847;C15662 alpha-Antiarin;Antiarigenin 3-O-beta-D-antiaroside;Dmp 323 M+NH4;M+NH4 Multiple NA;NA 584.3115 41.8 4;4 584.3926_21.5 0 5966334.6 5904001.2 1896525.2 981696.7 1274124.5 1494958.1 1209169.7 1911200.4 896999.7 1414006.8 1871207 0 1269956.9 0 0 0 0 0 0 0 0 0 0 0 1582440 1562367.7 2312300.4 2107030.5 3872865.9 0 0 2186750.4 0 839914.4 0 872727.4 0 0 0 0 0 0 0 0 0 0 0 4055973.3 8933721.2 1301177.6 721221 9103177.7 0 761133 807618.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5424219.9 4627413.1 939324.8 1288244.9 0 0 0 0 0 0 0 0 0 0 2850666.6 0 0 0 0 0 0 0 0 0 2675823.1 712150.4 0 5132579.1 5997036.3 1134919.5 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 374503.1 0 0 0 0 0 0 0 0 0 0 0 1476190.2 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 6053402.5 0 1430896.3 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 2097193.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 584.3926_21.5 - - - - - 584.3926 21.5 4 584.4173_25.4 0 0 0 0 582167.7 2986421.2 7314195.5 5470911.5 1913874.7 0 989647.3 0 2484448.4 0 1949275 0 5793051.1 0 2132166.2 0 649073.8 0 7428109.9 3739361.3 0 0 0 283342 0 1212203.6 7167487.9 6415977.5 1982509.8 1516255.8 286276.7 0 4282581.5 0 3225622.5 3913959.5 0 0 2184938.6 1838662.3 0 4187310 0 4164458.5 0 0 2805091.2 1256553.2 0 0 4269265.1 3172885.3 5923778.6 5091642.9 3061574.2 0 549586.2 1874666.7 3552091.3 5740992.1 1452506.6 4315439.4 2713277.4 2800939.1 3667027.2 756029.7 1506578.7 1384470.2 0 2161780.7 0 0 862991.4 0 8907633.8 0 5588877.8 3831625.9 797911.6 6126207.9 0 2703888.6 1713944.1 2006174.9 0 2219568 555484.3 6437225.1 1281375 1891260.7 4338872.3 8970051.6 1972560 0 0 1290242.8 409525.2 0 0 1303713.3 3241116.5 4341951.8 1701059.5 0 7919523.8 3078193.2 1665388.2 0 2033681.1 2123895.4 3207738.3 0 797239.8 0 0 3776375.9 0 1254026.4 3210416.5 0 0 1453382.1 2950503.4 0 3508241.6 2253781.9 0 6018004.9 5620834.2 0 0 3505988.5 0 0 3806113.1 10717647.6 3108056.7 1308533.8 0 4620526.2 4425203.9 549066.6 0 0 4827799.7 0 0 0 0 4183574.3 0 2184706.9 3550797 3095762.3 1387286.8 0 0 0 0 7225282.6 6814494.5 2543266.4 580390 3646193.9 0 3032958.1 8241967 3001157.2 0 0 0 1940753.1 2583003 0 3890004.3 0 0 3487893 4831327.4 1770650 36952.6 3665705.3 2786367.1 2756923.7 3791181.8 5585594.8 0 4341177.7 0 0 1456635.6 0 0 0 0 0 0 0 0 1433404.7 3081922.2 0 2114673.7 2544316.9 1916548.8 0 0 0 3771722.2 0 5414905.1 4334291.5 1289781.1 0 1898332.3 3106031.8 7594943.6 1366294.5 0 0 2047971.5 897101.1 9537209.6 5826378.6 0 0 0 346203.3 2086835 0 0 3211496.7 2331110.3 3202963 1970074.9 3571194.9 0 0 5901422.7 0 0 0 0 584.4173_25.4 C15968;C16347;C19921 Adonixanthin;4-Ketozeaxanthin;Deinoxanthin;Diadinoxanthin;Diadinoxanthin A M_[+2];M_[+2];M_[+2] Multiple NA;NA;NA 584.4173 25.4 2;2;2 584.4737_26.6 0 0 0 0 0 1145752.1 1129668.1 0 0 0 0 0 0 2504314 0 0 0 0 0 0 0 0 2810349.8 0 0 0 0 0 0 0 0 0 0 0 1647546.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1155524.8 0 0 0 0 0 0 0 793727.8 0 0 2199477.3 0 0 0 0 0 0 0 0 0 4796394.7 0 0 0 0 1811364.3 0 0 3055573.5 0 0 0 0 0 0 3156889.3 0 0 0 976387 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4199765.9 0 0 0 2774187 2178964.9 0 2875402.5 0 6389141 0 2749218.2 0 0 0 0 3082148 0 0 0 0 0 3237242.5 0 0 3035710.4 0 0 0 698067.7 1612084.4 0 0 0 0 0 0 0 0 0 0 0 0 0 1805724.5 0 696989.9 0 0 4555144.2 0 6328966.4 0 2629074.8 1909885.5 0 0 0 924751.3 0 0 0 0 0 0 0 2965668.2 0 0 0 2160019.6 0 0 0 0 0 0 1797119.3 0 0 0 0 3389366 0 0 0 0 0 0 0 0 3502694.1 0 0 0 3312644.9 0 0 0 210091.4 0 0 0 628508.1 0 0 3241873.5 3461489.1 0 0 0 0 0 0 0 0 0 2433614 0 0 0 0 2304357.4 0 0 0 0 0 4800612.6 0 0 0 0 0 0 0 584.4737_26.6 - - - - - 584.4737 26.6 4 584.4875_26.2 0 0 0 0 0 8896468.8 4663462.9 2652882.5 4368274.4 9762677.6 2271173.2 3224949.7 0 1478703 2691252.3 0 0 3110959.3 4082087.3 0 3564185.2 5078084 3246509.2 0 4768758.4 0 0 3723437.8 5485593.7 2862570.4 0 2475355.6 0 0 2052338.7 1578816 0 1847853 7015471.1 0 4092595.3 4214256.7 5640780.6 0 8218067.8 8236310.9 2587525.7 5846886.7 0 0 0 0 0 0 3101029.9 1702910.4 2267708.3 0 3720542.9 6131969.8 2154352.3 5582968.8 6062921 3681585.4 0 7498049.7 5428541.1 3174650.8 5035827.6 3581853.8 2168546.9 888309.7 5393663 0 0 0 0 5228141.8 3866480.1 7903720.9 0 4392976.1 0 0 3688297.6 4815629.3 4687704.5 0 5206358.6 0 1363912.8 364834.8 0 0 3135525.2 4213098.7 10360956 0 0 0 0 0 0 2667789.9 8145077.6 4603815.1 0 2221991.2 4491882.1 5486656.5 2453322.2 0 4973137.4 2872286.9 1905441.4 0 3683786.8 3341456.8 0 8059872.8 7593542.8 4425323.2 4665540.7 0 2132343.2 0 1763434.3 4627827.8 661706.7 2756224.7 3528168.4 4186748.4 0 4426581.6 5139817.6 3571879.5 0 0 6687155.7 3748189.6 5844996.3 1683529 4116286.8 0 6806963 0 0 0 0 0 0 0 5198837.7 0 0 2007906.5 3260870.5 3407682.4 3518194.8 3811283.3 0 4147301.9 0 2808528 0 0 3517206.9 2972295.1 10070950.9 2733590.5 2554854.7 0 4346510.3 0 0 0 0 0 0 4296512.2 12289994 2645974.2 3872086.6 1635689.4 0 0 3119293.2 0 0 0 4388674.5 3365419 6954384.9 0 4459693 3444134 0 0 0 0 0 0 3934780.8 11557018.6 4050043.1 3660183.5 4095013.9 3408365.9 2604966.7 2456918.6 4321835.2 4485182.1 4321577.9 3870426.4 1248658.3 0 3627268.8 3306168.5 0 5625377 2644434.8 2917346.6 0 0 9814256.3 3950341.4 0 0 0 4769443.8 3863499.9 4077345.3 0 0 745877.3 0 3302424.2 5010338.1 0 0 3491364.5 4346498.5 0 0 0 0 0 584.4875_26.2 C15877 Anhydrorhodovibrin M+NH4 Unique NA 584.4875 26.2 4 584.5251_28.6 5905818.4 4204164.5 6605365.8 9411404.8 5557939.8 0 0 6756878.3 0 0 0 0 1202521.8 0 0 7320064.6 0 2799107.4 0 1883238.3 3825892.1 0 0 0 0 5097133.7 0 0 0 0 1721547.4 7029277.7 0 0 853727.9 0 0 0 0 2137006.9 0 0 0 2220814.1 0 0 2131467.2 0 6983738.5 8814255.1 1571641.1 0 6610216.2 0 0 1921600.2 1640658.1 853237.1 0 0 2383565.7 0 0 0 1182163.6 0 0 0 0 2320752 5211273.2 1766997.2 0 0 0 0 0 0 3263637.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3119732.2 3393133.6 0 3791472.2 9560202.3 8242779.4 12039351.5 0 0 0 4239808.7 0 2950414.7 1065573.9 4509063.9 0 0 4162701.2 0 0 0 0 0 0 0 0 0 0 0 0 0 7279498.6 0 0 0 2523163.1 0 2074438.7 0 1654700.1 0 0 2608115.3 0 0 3240114.8 0 0 3217947.8 0 0 5782203.1 0 0 0 9559771.2 0 0 0 0 0 0 0 1143775.8 1401722.5 2938504.6 0 0 0 2419831 0 0 0 1006150.1 0 0 0 0 0 0 4381553 0 1884057 0 0 0 0 0 0 0 2940790.6 0 0 0 0 0 0 0 0 2543957 0 0 0 0 10177113.4 4886735.3 2876443.1 0 0 0 0 0 0 0 0 0 0 0 0 0 4113821.7 0 0 0 0 0 0 1594048.1 17853998.8 4173388.2 0 2195516.9 0 3698487.9 2829454.4 0 0 0 0 2478052.8 0 0 0 3005817.6 0 0 2318528.2 3407741.3 0 4330700.6 0 3871634.7 4079092 584.5251_28.6 - - - - - 584.5251 28.6 4 584.6423_56.7 0 5481721.4 2515233.6 3374012.2 7307656 1015516.2 1360554.2 867072.6 4218655.9 1144415 820909.5 0 766318.2 874600 1116612.1 1332404 1521935.3 1165096.9 770464.6 1169703.4 935852.5 1304628.5 1722283.3 674509.4 1356865 4385302.7 3343694.4 2479614.8 1137280.6 1450418.6 754437.8 1616676.7 1419529.7 982974.4 1052246.3 714769.1 1186909.3 1083031.9 980035.8 824147.2 586415 1496766.9 1140523.3 1555263.5 810423 509768.9 883469 1170109.5 3939706.3 3376781.7 4997042.9 5787294.7 3282014.5 2852784 628014.4 1720054.7 930452.3 792692.6 642175.5 2137788.2 776961.8 442460.2 0 993545.7 1783071.4 948079.6 1250034.6 979653.8 994881.1 7351079.1 486493.9 1312191.4 636204.3 450903.5 3192839 3244377.6 860491.6 496716.3 747754.8 413064.8 669567.3 0 780782.9 947482.4 1140822.3 2813129 1534767.7 635503.1 3182356 1454856.4 1484247.9 809870.2 2304695.5 2331959.2 1624237.3 1473824.7 1418723.6 2577167 3917794.6 4875074.4 5126976.9 3438872.6 3954287.7 784384.2 721377.5 200744.7 340267.2 2720387.4 1213909.3 790225.7 569208.5 173469.4 153644.4 0 1680734.9 810913.3 3993905 0 1925259.3 2924089.2 851814.3 608503.9 670159.5 3434368.5 1537445.9 1233364.3 4128696.6 0 4097522.3 0 474853.6 0 0 752586.2 1280943.1 3546638.8 395125.9 2558348.1 849732.4 0 1719714.2 4827472.6 593311.6 1274242.9 940966.8 0 2806594.7 2611003.5 4251319.8 5838283.8 5072769.8 3600693.4 1899178.7 339409.9 2883477.9 1639280.6 1313394.3 0 1890160.8 1647580.3 1792320.8 1999122.2 1351362.3 0 1077402.7 1790402.9 2730804.1 0 1400812.1 1058410.8 1051279.9 727327.1 452136.7 3523926.9 3056762.5 415389.8 466350.1 2890203.5 1190384.3 729292.9 831846.8 252328.8 363204 492580.4 1821381 5596345.4 152698 1247134.3 1387697.4 1217842 353714.5 219424.7 1724530.3 1753841.6 764760 796874 3682846.2 4365404 2952782.1 3137999.2 3765472.6 4074864.8 359898.3 1341493.2 291103.8 252691.7 859786 0 510738.8 1954546.9 930689.5 666745.5 2245612.4 565945.1 0 0 2608177.3 1493909.5 956134.3 1852883 601033.1 734659 4022549.4 3548553.1 1090831 1592445.2 609623.9 0 0 4307432.9 852107.7 2519639.2 1228829.5 2349075 0 847268.2 976902.8 0 884298.4 624379 893383.1 928363.6 4473719.3 2962697.6 4472697.4 5251763.2 0 584.6423_56.7 - - - - - 584.6423 56.7 4 584.731_56.2 0 4504518.3 0 0 2297831.8 3597421.4 0 715234.4 1834652.1 2070103.4 0 1122902.6 1586243.3 2619900.9 1993441.7 2047228.4 2682964.3 2771016.8 919054.3 1944974.8 1868416.5 2860746.3 2844753 1267124.2 2364796.9 3220146.8 0 0 2563254.9 2069945.8 1783772.7 2712187.9 0 2837130.5 1026108.6 2174096.4 2110164.3 1672429 0 2292433.2 1562593.6 2958291.5 1973940.3 2255325.3 2100532.3 2289466.1 1562293 1944509.3 2103587 965627.9 3727185.6 3875537.2 1574344.5 0 0 1228590.1 0 1765779.8 2180626.5 1889261.6 998755.4 1081566.1 2557510.3 1903690.7 1869440.4 948642.3 2961524.6 0 2348972.9 1679827.8 1378727.8 2138875.7 1414202.1 2109041.3 2159193.4 0 2220097.8 1719263.4 1735003.4 2261461.3 2230648.3 1719242.9 835781.6 0 1475892 1925945.9 2243606.7 1769980.9 2022819.4 2588567 2074100.8 2512838.6 0 2879718.5 2168640.1 0 1752504.6 2841120.5 2970832.1 4919654.9 4507813.5 2394402 2511320.8 0 1953441 1047925.6 1342433.1 2780401.8 2441746.8 1766415.4 1801758.7 1644625.6 0 1134804.4 1600689 2274039.4 861097.3 2757940.5 1431976.5 2763933.3 0 1608887.5 2213839.9 3053053.8 2572598.8 2155461.6 0 1350486.1 1933571.8 1580106.2 0 2015528.6 1751941.7 2398488.2 0 0 0 0 2693941.8 2467627.2 2780940.2 2372606.8 0 2584576.6 1742192.8 1228577.3 0 0 4002759.6 4111657.6 2605917 3084890.4 1548289.9 961014.5 1373394.1 2429028.7 0 1839987.8 0 3124720.5 2575230.7 1928433.2 2599668.9 0 1800599.6 2452088.4 1843240.9 2121679.2 0 1987952.5 1205061.9 1352773.2 0 0 2608729.2 0 1450271.3 1621490.8 2531262.8 2826477.1 0 1461053.3 0 2528318.4 0 1974731.3 0 2551413.9 2269004.1 1483699.7 1690779.3 0 2174826.7 2514447.5 2111546.5 2110432.4 0 0 4791461.1 3997294.9 2867325.2 2573963.1 0 2413612.4 0 2211259.1 1397780 1251076.5 0 0 1796324.8 2553969.3 2516355.3 0 2127654.4 1065003.8 1675365.9 2201024.3 2511286.9 0 2240614.2 1894846.2 2501627.5 2303235.9 2521478.4 1824542 0 0 1893457 0 2451315.1 2559114.4 0 0 0 1899439.1 791099.6 0 455179.7 1922338.7 0 2926204.5 1386626.7 2420624.2 2833052.2 4371792.8 2228522.9 584.731_56.2 - - - - - 584.731 56.2 4 584.7491_57.6 0 3450585.7 2848862.4 3639634.1 0 0 2079117.5 0 0 0 2637142.5 1445996 0 0 0 0 0 0 1600386.4 0 2417816.7 3765247.4 0 1831429.7 2174007.8 2212187.4 3239262.4 2664853.3 0 0 1213081.4 0 4392473 0 0 2023559.2 2233582.6 0 2242961.9 0 0 0 3979322.6 0 0 0 0 0 2286661.6 1907964.6 0 0 2602900.2 2393027.5 2369637.3 0 0 2300368 0 1209418.2 0 3476388.4 0 0 1665046.9 0 0 0 0 3124965.1 0 2570416.4 0 0 1629482 4087572.7 0 2016024.2 839597.8 0 2623199 0 0 2744945.3 1319788.3 1594836.2 0 0 4072212.1 2202243.1 1632990.6 0 2578975.8 0 0 2911973.8 1974466.5 0 0 0 0 3614022.9 2049888.4 3004579.2 0 0 2053769.2 0 0 0 1121172.9 916246.2 0 2423783 2287728.6 0 2488643.4 0 2151653.2 0 0 2110558.1 0 0 0 0 0 752857.7 2346280.6 0 2548996.4 0 0 3118674.8 2779540.6 3303796.2 0 0 0 0 0 0 0 0 0 0 1725258.8 2443371.9 0 0 0 0 3144213.7 2749074.2 0 3428013.7 0 1812175.6 2472998.7 0 2147181 0 0 3021748.6 1517850.1 2089622.9 0 0 2029683.3 531376.3 0 0 3453535.7 1696326.9 0 0 0 3363957 0 0 1858945.1 0 0 0 3200261.8 0 2792654.9 1639905.6 1751542.4 0 0 0 0 2500552.5 0 0 3253231 0 0 4075916.3 0 0 2416212 1230657.9 2346517.6 0 0 0 2726492.4 0 1984998.9 0 2339324 2451954.4 0 1319184.6 1796286.3 0 0 2431690 0 2484483.4 0 0 0 0 4134028.2 2170795.6 2960358.8 2490498.5 0 0 2248507.8 0 0 0 0 2283035.7 0 0 2859188.5 0 1736032.1 0 0 0 0 584.7491_57.6 - - - - - 584.7491 57.6 4 584.9069_59.1 570872.8 0 0 0 18953.6 158180.2 0 1109012.1 173160.5 465004.1 1402082.5 517842.4 1869230.7 233099.6 183238 0 205034.6 246014 85360.8 55927.4 901185.7 1966492.1 98434.3 302513.7 40403.8 0 0 978092 280200.6 29531.5 143697.7 0 10618.5 88439.1 46608.1 19498.3 282486.7 44596 622472.3 17595.6 937494.5 0 0 0 251974.3 157540.7 0 0 0 0 0 0 0 0 0 0 0 0 64682.4 0 64096.1 566031.7 769235.6 68401.3 434874.9 0 1114334.4 0 1345556.2 0 40084.3 608423.7 384046.7 0 0 0 54083.4 0 109680.4 22018.6 53927.8 475276.7 0 2373515.8 65259.7 0 72842.9 94920.5 162639.7 61796.9 24110 30512.1 0 939571.2 0 0 88790.3 0 0 0 0 0 0 581662.1 471936.9 141417.7 0 579535 0 940985.6 194914.2 187664.4 231011.9 0 86075.6 166939.1 0 214008.6 103608.9 0 0 359115.1 137403.6 0 0 541384.8 0 0 448485.9 218618.1 128715 78588 776718.1 156645.5 1295904.4 99359.8 191815.9 0 0 0 113562.2 88824.1 0 0 713075 0 0 0 3376443.8 0 0 0 334528.7 45410.5 0 0 0 294779.2 0 0 0 0 71125.9 0 0 69028.3 0 0 0 0 0 0 65135.1 0 0 2258690.9 45956.6 1767134.1 319684.4 420012.2 652028 78607.9 26829.8 54976.4 0 64265.2 97911.6 16285.9 814119 28627.3 345588.3 255064.6 1450772.2 142468.3 941577.6 49890.9 0 0 0 0 0 0 242052.4 195030.1 168676.6 265422.6 163373 0 353295.7 634323.3 163203.7 171723.6 216295.5 242687.9 0 0 238523 293644.8 358442 1071298.4 180196.4 1082341.5 0 0 0 0 0 0 0 219373.5 0 0 181936.8 231651.8 0 0 182808.7 226982.9 170234.4 154998 194386.3 0 223315.9 0 0 0 3513491.3 584.9069_59.1 - - - - - 584.9069 59.1 4 584.9867_62.9 0 5531723.4 4784962.8 0 0 0 715458.6 2269058.7 0 0 0 0 0 0 0 2871350.9 0 0 4313932.1 4338509.2 0 0 0 0 0 3123563.7 0 0 5490785.9 0 4870225.4 1284915.6 12158867.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2413523.7 1333080 6160378.6 4214772.7 4001850.6 0 1801340.7 637991.2 6715525.9 0 4280937.8 10340464.9 0 0 6386608.8 5475494 0 2770095.3 0 0 0 0 0 0 0 1493477 0 0 0 7205696.7 0 2989788.3 0 0 0 0 2062732.6 0 0 4912201.8 0 0 1244041.7 0 4068550.2 0 4823824.4 0 1936532.4 0 8339520.3 1952205.8 0 0 0 0 0 0 0 0 0 0 0 8420018.8 1662754.2 0 0 0 0 0 417327.3 7321717.8 3809413.9 0 0 0 2330643.5 5108624.4 685990.3 0 0 0 0 1480548.1 0 0 0 0 0 3751585.5 0 6255351.9 0 0 0 776525.5 8215314.7 1412963.1 2912933.8 4630081.1 3999422.5 0 0 4277325 0 0 0 0 7733138.4 392659.4 0 0 3974943.9 3600999.1 0 0 0 0 0 0 2426908.5 0 0 0 1245141.6 0 0 0 710679.1 0 0 0 0 0 0 1294717.9 0 0 0 0 0 0 0 3465592.1 6826165.6 0 0 0 0 4106634.6 12892041.4 0 0 0 0 0 6975686.7 6564220.2 0 0 0 0 1225058.5 0 2589073.6 0 4992334 0 0 955754.3 1034778.2 0 3973517.6 3051997.5 2655369.3 0 5885026.1 0 1325464.9 0 0 0 0 0 0 0 3919491.3 0 0 0 5464961.2 0 3738687.1 0 0 0 2199937.9 0 584.9867_62.9 - - - - - 584.9867 62.9 4 585.0035_55.9 4306525.7 1421001.6 2201891.9 2659133.4 8252049.2 5601514.4 4437719.4 8039150.6 12006245.5 9058544.6 3605405.6 793113.6 2124456.2 8210901 591306.5 6205080.3 11766570 13856130.6 8435059.3 7050296.9 7236150.4 5909234.1 6032444.9 4882264.7 7302671.3 4721607.9 6928077.3 1599188.6 14160445.1 9602961.7 10465675.3 11080122.4 14853106.1 6164812.4 16985359 3277246.7 10037163.1 10488255.6 6367900 3807659.4 9421922.4 2134137.8 8467739.7 11985236.4 4964887.8 10438219.1 11396441.9 8332009.5 5971144.8 6785673.6 1037809.7 6794424.2 2364865.4 2265056.9 2633273.8 7701496.6 4738697.3 5469778.2 4626011.8 7634328.6 19200493.3 4571734.9 11127685.6 4580225.7 4675343.6 8493829.7 4603145.5 7809390.9 6132737.9 0 2269286.8 6554539.4 8514622.2 12197876.5 8098289.8 3983416.5 9038994.1 14524590 11490604.7 0 13010344.8 8032843.1 13310487.3 4613882.2 11452079.3 9105093.5 8033484.1 650350.1 7268843.6 8218257.9 11020187.5 2327136.5 11399416.4 2393853.1 3354045.8 4658691.4 5364330.5 4189014.3 9678568.9 1540845.5 0 2291386.6 6891659.4 0 6449511.4 8953031.2 6645988.7 4061795.1 11923645.4 0 9546744.9 880849.5 7828288.4 14370118 3071359.7 0 15317374.4 2815714 4592643.9 6463959.9 3267266.4 11207070.6 17139306.8 7156319.2 6483218.4 5199521.9 4372962 5764014.8 4734979.3 6890328.7 13522187 7498869.7 7659019 7937307.4 4810247.9 3504600.1 12529466.7 0 10474385 2904249.3 1932950.8 4081292.3 0 7897537.3 11563039.1 9122884.9 2962997.3 2977985.7 6047182.9 0 5657082.1 1916602.3 0 3897941.7 13981159.5 1637872.5 6105080.4 6443767.6 5523586.2 7816363.3 8328672.9 3941359 5343634.2 11528430.2 4532920.2 4666910.3 9922086.5 14732099.3 3515847.2 1542736.9 4925820.8 3124256.1 3415180.4 2103467.2 1747507.6 10131460.3 12194988.5 5644942.1 16220700.5 4486595.6 4209552.7 8333890.6 9405719.3 8411351.2 4612926.9 10230669.6 6441811.2 9147484 6355881.9 12871631.5 3214148.8 12516696.7 4224979.7 4552367.7 2922993.9 12626156.8 6683471.6 0 0 1417057.9 6999563.4 2091050 4363034.1 0 5816840.5 3581975.8 4760513.9 5878151.3 7576091.9 3385043.8 9273479.2 2777402.9 12990282.9 3283975.9 10512142.9 9214176.9 3044843.5 1439678.9 5069402.9 3539526.6 3672505.8 6698991.4 2748939.3 6273741.1 7620269.3 3064273.5 9243258.7 12222017.4 15506382.8 3090269.2 5947352.1 10488828.3 6660160.2 14012201.9 0 17865244.6 7643489.3 6517005.4 8724240 10124499.9 7349528.6 11402054.7 6467740.4 6397703.6 5268805.7 0 3386678.7 585.0035_55.9 - - - - - 585.0035 55.9 4 585.1005_76.7 0 0 637641.6 403219.2 0 0 761591 0 498660.5 0 1499012.1 352406 1563177.7 1513460.5 2231678.1 1367689.8 857247.3 1574566.9 781612.3 1005330.6 507272 509259.2 0 1065711.3 982618 0 0 1429347.6 246108.1 657371.9 177465 576760 143173 960888.4 1505839.5 969940.3 1371076.7 1552628.6 725026.8 1531848.6 2171257 672271.8 985513.5 161149.6 311458.4 765635.3 222784.5 662444.6 0 0 0 335846.8 0 0 328344.2 0 1007455.2 993463.7 702729.7 471583.8 2055991.5 1164787.4 361077.5 524312.7 849958.3 909751.6 0 814877.9 681622.9 873614.7 1163833.9 645852.9 1281752.8 662542.1 0 0 882689.6 3458853.9 575089.4 867526.8 0 1178666.4 1151864.4 1469142.3 780001.9 513401.4 0 447839.2 658201.7 1051499.9 1808373.9 862900.8 405833.4 580303.2 735630.3 592055.9 334980.2 0 0 0 0 0 0 601523.5 478272.1 616332 0 624523.3 539828.8 316738.7 760001.6 855945.7 727665.2 693101.4 721796.3 649903 935336.5 644390 819314.7 712821.4 364124.2 2106381.9 729861.3 0 1318662.3 885649 3250154 870552.2 1182937.5 176912.5 0 1173130.6 1389353.9 1506011.9 915190.5 534950.7 1050743.6 0 236631.6 619920.4 1191351.2 1229230.2 653198 1448929.1 1369422.1 721178.3 0 0 0 0 513840.7 328080.1 1632170.7 1204440.3 866324.3 1384551.8 1603358.2 1243788.3 729256.7 752353.5 1109984.3 796904.9 1004429.7 1364356 1697869.6 1348802.8 1149831.8 838295.6 1209395.7 279808.1 1301631.4 1276853.4 0 0 314496.7 914250 932390 0 590127 281589.3 596969.6 1420985.6 1276895 1383564.3 433679.5 1592357.8 1189270.8 1276196.4 683947.9 877204.8 801120.5 3218213.8 492612.7 658908.6 71134.7 527748.5 636689.9 889926.3 0 0 0 0 440018.8 972786.6 1198754.7 611511.5 324627.9 642631.4 1457315.1 1137973.6 573284.7 803597.3 705693.7 695443.2 376303.3 808231.1 807838.6 501746.4 1114605.3 787166.7 985933.3 675857.7 0 0 1080707.2 736385.1 1431486.3 579538.6 728242.7 1181168.1 585956 688983.2 454233.9 1319248.9 3816778.9 1028721 421867 833397.6 952117.2 1420158.7 1176412.1 744848.6 1267059.4 928825.3 738793 2417264.2 1051253.6 585.1005_76.7 C11435;C14423;C14424;C19234;C19235;C19408 4-(Cytidine 5-diphospho)-2-C-methyl-D-erythritol;18-Dinitropyrene;16-Dinitropyrene;37-Dinitrofluoranthene;39-Dinitrofluoranthene;13-Dinitropyrene M+ACN+Na;2M+H;2M+H;2M+H;2M+H;2M+H Multiple NA;NA;NA;NA;NA;NA 585.1005 76.7 4;4;4;4;4;4 585.2691_26.3 943302843.2 724445412.3 470735020.1 452056050 2115308595 850617373.6 1684881372 742376435.2 2142315647 2129215718 706739240.6 2129553304 1572473323 2262720860 4202212765 578860880.3 1365107609 2689139768 1146081946 921537235.9 1579824028 1653053368 1459191106 830164804.3 1216022354 447447358.4 427017306.1 491920189.2 1656917622 668544185.9 1674266447 771798804.2 853091272.4 1271311071 1788019059 719110628 746332811.1 1123382162 1022107874 1901087627 1282312341 2263865192 4414619089 788850909.3 1773463971 804126785.8 598730194.1 920243916 434536300.6 409767586.1 627862071.9 677835683.4 380889802.2 397127505 1222934793 1491310868 1812112720 1984741829 2091460442 665690913.6 1118495582 715649740.5 1732244632 1211154478 1534317756 1737389776 2165666184 1357211214 2712380545 1930848488 384023715.5 1226562451 1605749140 2037472321 274754709 240520803.9 1188753765 2192921278 1952610847 1050225826 1238773226 1047190923 724607799.6 452293114.4 3108403236 1831749698 2775360020 884398621.9 470410229.8 813817053.4 638616732.8 1050723630 355630188 1542384103 662972080.7 1558518958 1957260818 195320133.2 177124283.4 523402569 416111091.3 345419515.9 353263595.6 1753329784 1190379971 1077379095 3147932465 1888125741 1147299103 1504384032 3500018823 1033307023 4456712269 971173385 950813802.9 1881278096 1318655598 1053953376 1768598174 1024183381 2849684538 1222604532 919902474.1 346876202.7 1361406421 1414029503 637865172.9 677495380.9 616316822.6 1291323553 963103023.8 2175462650 1579973861 1149756941 1073440483 1484145959 2501121510 299552965 984935515 916976399.8 988830751.7 2179971574 2404480745 990179200.1 1040410048 1930704210 357752163 334572180 510201418.8 574352934.4 568513521.5 270982732.8 518714382.5 1585715069 594335899.4 1238387625 827811056.2 1237017775 187756551 1622010694 2834836421 1575526961 539704353.9 1187006073 2669023552 2194512182 1156430746 1082103604 685205691.2 787746981.9 1007854378 999872032 2608861037 536758161.2 286947954.6 2706446013 683109732.6 1405075381 2610116846 1661731670 987538587 1783489194 1066566798 4619140335 1403847565 607463126.8 1729983872 861742209.1 1831084144 1575258126 1058656325 571277082.1 1780951217 1913953094 2018439538 1243777185 242251420.8 223911502.2 495237707.9 509459604.1 324461253.6 293828468 2358277009 777618522.8 1928281176 2556480577 1233813096 1036884050 2089843191 463695596.4 532975430.6 674196416.7 2259181416 2396404450 775509287.8 1520986732 2958541771 2654595189 960589815.9 2148906422 2559066454 1424673393 303725678 254517714.5 687502928.3 1239042339 1314731651 739081811 1166392210 2300014953 3230892324 1250176225 982547131.7 1069928376 214634565.7 1394006053 1391687022 1035683076 440351888.6 994424238.2 912651544.8 2993134665 1589375887 263754904.4 225761182.6 472639801.7 1031322731 585.2691_26.3 C00486;C00486;C00486 Bilirubin;(3Z)-Phytochromobilin;1516-Dihydrobiliverdin;1516-Dihydrobiliverdin IXalpha;1516-Dihydrobiliverdin ixa M+H;M+H;M+H Multiple InChIKey=BPYKTIZUTYGOLE-IFADSCNNSA-N;InChIKey=BPYKTIZUTYGOLE-IFADSCNNSA-N;InChIKey=BPYKTIZUTYGOLE-IFADSCNNSA-N 585.2691 26.3 1;1;1 585.2837_78.5 5859013.4 0 0 0 0 6866629.4 0 4177914.4 0 0 0 0 0 0 0 3630443.1 0 0 0 9275551.9 6763429 11581758.4 0 0 10865064.5 0 0 4343726.7 19164024.7 0 0 7009381.1 0 0 0 0 0 9377302.9 8102592 0 0 0 0 5976680.2 0 9722922.6 7187038.5 6506752.2 0 0 0 0 0 0 6699553.4 5472666.2 6565215 8264854 5480410 9139043.9 17619091.6 2978844.4 8982317.1 5694451.5 16452486.4 9268143.8 13821006.5 6511810.6 7401426.8 13311838.6 0 6480299.3 8276711.7 17067308 0 3087938.4 5203870.2 12875577.9 9979121.6 11912309.3 3988907.6 14427713.4 16425722 3066594.2 0 10745162 0 6934363.1 10100277.4 0 7856289 0 5475205.2 11397759.7 3645558.9 8745068.4 8656437.6 0 0 0 0 0 0 0 10194231.6 0 0 0 7473071.6 15328368.6 0 0 0 11207288 6635320.7 0 0 0 0 0 0 0 5332707.1 0 0 0 15045856.7 5222001.2 0 0 0 0 0 0 0 0 0 0 7389656.2 5800386.4 6302459.6 0 0 4257532.5 7585229.3 14360004.8 3699342.9 3559865.3 0 0 0 0 8094555.2 0 8233129.9 0 6420134.5 0 0 0 0 0 0 0 0 15037901.8 0 0 0 7437171 0 7038265.1 0 0 0 0 0 12534117.2 0 17740017.5 0 0 0 0 0 0 0 0 0 0 6932534.1 0 0 0 0 7759266.8 0 0 0 0 0 0 8506058.2 1445044.5 9569694.9 9720224.7 12737416.1 13883605.3 13945385.8 0 10382849.6 10157129.6 12239356.2 11251011.9 8754309.5 11132514.7 0 0 3504867.9 0 8483918.1 15366108.2 0 0 3711860.2 10912913.6 0 5072145 0 0 0 0 0 0 0 0 0 6130164.8 0 5886448.3 2952056.9 0 0 0 0 0 0 585.2837_78.5 C09746;C17766;C17861 Verrucarin A;Muconomycin A;Condurangogenin C;Atractyloside D M+2ACN+H;M+2Na-H;M+Na Multiple NA;NA;NA 585.2837 78.5 4;4;4 585.3584_26.4 931011.8 3549605.6 3382945.5 2209529.3 0 0 0 2005998.3 0 770126.8 0 0 0 769901.4 0 0 0 0 0 0 546042.1 0 0 704988.1 0 2998880.5 6077255.1 0 1144751.6 0 0 0 473614.3 0 0 0 0 0 0 0 0 0 0 0 0 1228612.8 0 0 1318916.4 1620171.6 1331215 2641455.2 2818372.8 1750271 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1140953.5 1285667.5 0 0 0 0 0 0 0 0 0 0 0 0 0 181744.2 0 0 0 0 0 0 0 5580854.1 2011049.9 1257657.1 826079.5 1619671.2 2931160.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3734709.9 0 0 220352.8 0 0 0 0 0 0 0 0 0 0 3113.6 0 0 0 0 0 0 0 0 3288839.5 3455663.9 1182227.5 1661263.9 827394.2 996998.2 0 0 0 0 0 0 0 0 0 0 0 0 426189.3 0 0 0 0 0 0 0 0 1864639.8 2370124.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4400405.2 2132200.1 655910.6 506293.1 1974522.8 2788716.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2119307.1 3175017.2 0 0 0 0 0 0 0 0 0 0 109776.6 0 0 0 0 0 0 0 0 4751197.4 4024223.9 687179 1432644 585.3584_26.4 C09929;C09979 Garcinol;Xanthochymol M+H-H2O;M+H-H2O Multiple InChIKey=QDKLRKZQSOQWJQ-UHFFFAOYNA-N;InChIKey=ZLMZRAYSIVLUPA-UHFFFAOYNA-N 585.3584 26.4 4;4 585.3646_30.3 0 2164240.8 7921131.2 7690882.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9147838.8 8728011.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7752264.9 7707604.2 1460424 4754031.5 9865553.9 7086014.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10405238.5 7525000.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6838647.2 6620337.7 1414554.7 2287832 7024331.3 7004747.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12383733.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8076231.3 8071412.8 2433665.9 3182920.4 6061112.2 6432447.1 0 0 0 0 0 0 1211352.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5738121.9 7234436.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11150626.7 9468583.8 2815148.1 2528307.4 7856335.9 7852680.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8344167.8 7952467.2 0 1685613.4 0 1492309.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7398545.1 7266658.1 2684839.7 0 585.3646_30.3 C06874;C08610;C09948 Carteolol;Rhodoxanthin;Kolanone 2M+H;M+Na;M+2ACN+H Multiple InChIKey=LWAFSWPYPHEXKX-UHFFFAOYSA-N;NA;NA 585.3646 30.3 4;4;4 585.4292_25.9 5012073 3628472.9 0 0 4540855.8 11068999 20959766.1 14847019 9386583.2 0 7517653.3 4864832.4 5761221.7 3069874 6304009.6 3971067.3 14066650.2 5087628.7 7855333.7 4679233.4 4967725.9 5496751.1 19718824.7 6837541.7 7677081.4 0 0 5273515.5 5599979.8 6169745 17298762.5 15255913 7488742.9 6942095.1 3717948.1 6057697 8828129.3 6209405.2 8015252.4 11364623.2 7115738.3 5672753.2 7892577.8 5046214.8 3261858.8 15601882.5 6090424.7 10438739.5 0 0 7154737.6 2108448.3 0 0 9571528.4 6674917.1 13128209 13208134.1 6404330.4 4009452 6945711.3 7856267.5 8792250.6 9634167.9 8686157.9 10900628.2 10301889.1 6949992.9 10124183.1 4761853.4 8049799.1 4637911 4358910.2 5790679 0 0 4789193.9 5083010.5 16661485.9 3431241.2 15290618.6 2968649.3 4629681 11764390.3 6362549.3 9961716.7 7319792.1 4207946.4 5313134.9 4631888.3 5236430.6 20692139.1 6046954.2 4708796 11992316.7 21188332.2 8217130 0 0 6210755.2 5054076.6 0 0 5110851.5 8504669 9850377.9 5484058.4 3990310.3 19448930.9 9663112.1 5436686.6 7530700.4 7453118.6 8466789.7 9912561 4536005.1 9158076.8 6382094.8 5857988.9 11146473.2 2364527 8190472.8 5791710.1 0 3483917.9 6444075.5 11278428.3 5656409.8 7685000.4 8344741.7 4048721.2 16224358.8 16115406.8 8691485.3 4800930.2 9704238.9 3640812.6 0 10479376.9 25209004.2 11076351.9 5108173.3 0 9318563.5 12773863.7 4819423.4 0 0 4133312.2 4484752 0 0 0 7470752.9 3509776.6 8932457 6706774.4 10237180.1 7490622.8 4437319.4 5467373.9 2864060 6471787.9 16428584.5 19969124.7 12923059.1 4932940.5 10131844.4 8565085.6 9081879 17455294.8 5410779.6 4313046.4 0 0 5283878 8635558.1 2341971.1 11865553.4 3413352.9 6129785.4 8787574.3 9506844.5 8230852.6 4922727.2 12303672.2 10530272.2 6607528.3 8907147.8 17694389.3 2705898.7 9295143.2 4630891.7 5532104.2 9656115.3 2407209.4 0 0 8128838.6 5646652.3 0 0 3968727.1 8935813.6 9523492.4 4416654.2 7015225.8 8798685.9 6370478.2 4092732.7 3048457.6 4316699 12396569.2 2961207.7 16461517.1 8018203.8 9966180.5 2902146.9 6305614.2 8941760.7 17847894.6 7655849.6 0 0 8549174.7 8280720.1 23783454.8 15935340.1 4836689.8 6238932.5 4001390.6 6888856.4 7522780.6 4315191.1 0 8853461.3 7934890.3 12365256.4 5995944.1 10300885.1 4018305.1 2771635.2 13580872.4 0 0 6633669.4 6110070.5 585.4292_25.9 C08579;C08584;C08594;C08602;C15919;C16282 Antheraxanthin;Capsanthin;Flavoxanthin;Lutein 56-epoxide;Myxol;Caloxanthin M+H;M+H;M+H;M+H;M+H;M+H Multiple NA;InChIKey=VYIRVAXUEZSDNC-QGLVDCRNNA-N;InChIKey=JRHJXXLCNATYLS-BGZKMDTMNA-N;InChIKey=DYUUPIKEWLHQGQ-FJOIUHRLSA-N;NA;NA 585.4292 25.9 2;2;2;2;2;2 585.5292_27 1971276.6 0 0 0 3460823.3 0 0 0 0 0 0 2436068.7 1822966.6 2830504.3 5411382.3 0 0 3538556.2 0 0 8258660.5 0 0 0 0 0 0 0 0 0 0 1686149.6 0 0 2106455.7 0 0 0 0 0 0 3010095.6 5534061.1 0 0 0 0 0 0 0 0 0 0 0 0 1061783.8 0 0 0 0 5231552.3 0 0 0 800108.1 0 0 0 0 0 0 0 0 0 0 0 0 0 2125872.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2726419.7 2680285.9 0 5415410.4 3516201.3 0 0 6514300.6 3084992.4 7325939.7 0 0 2613164.9 0 0 3219342.1 0 4789525.4 0 0 0 0 3601982.7 0 0 0 450300.8 0 764101.8 0 0 697034.5 0 3719951.6 0 0 0 0 2589586 4204706.3 1066992.4 0 3002130.1 0 0 0 0 0 0 0 0 0 0 0 0 0 1419449.7 2233325.5 5049386.9 0 0 3017138.2 0 0 0 0 0 0 924886.7 3592916.4 0 0 3972644.5 0 6502981.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1646908.1 0 0 1391983.3 0 0 5545414.3 0 0 0 3320605.1 0 0 1684142.4 0 0 2946052.1 0 0 0 0 3967408.5 1102411.6 0 4458823.3 4190963.5 0 5353594.4 3715889 0 12569.5 0 0 0 0 0 0 2422613.9 3913850.1 0 0 0 0 2994611.7 0 0 0 0 0 4803752.7 0 0 0 0 0 585.5292_27 - - - - - 585.5292 27 4 585.7842_78.4 2027713 0 0 0 1108173.6 1054337.3 0 0 2781465.2 0 0 1785347.2 0 0 0 0 1855506.4 0 0 0 2485878.5 3101546.4 0 0 0 0 0 3048667.7 4348633.7 0 5225230.2 663230.7 0 0 900540.5 0 0 1620034.3 2175264.7 0 0 0 1965414.7 2196472.7 1985878.8 2513887.3 3715016.6 1288179.2 0 0 0 0 0 0 2173461.9 198401.8 1554434.1 2590567 0 3144361 5036387.7 0 2487514.4 3482890.5 5240773.8 2576032.5 3133492.3 2272943.8 1668273.3 4091833.6 0 1340422.3 1755396.8 4519348.7 0 3154702 689194.6 3460918.1 2462726.9 2826192.1 0 4217345.8 4916130.8 1026963 1326011.4 2750306.4 877757.5 1282092.5 2007885.8 2524954.7 1689108.4 0 705904.4 2662149.6 0 2151885.2 2455809.3 0 0 0 0 0 0 2891491.9 2571995.5 748167.7 1289689.2 2020494.2 1883366.3 3708055.6 3257570 1672945.6 3393458.6 3304641.9 2292750.8 0 1577704.4 0 0 3809584.6 1605908.8 1826757.4 3861029.3 0 3593009 3669223.3 3986977.5 1038551 0 1856897.8 0 0 2147734.8 1390258.8 0 0 2590196.4 0 2409064.9 865396.3 1359814.4 0 1668626.9 0 2384444.2 4268132.5 3742450.6 3214.3 0 0 5596139.9 0 2101584.6 0 2123129.2 0 0 0 0 2074522.9 0 2903090.5 0 0 0 5471160.9 2506301.4 2332941.8 1255003.3 2894584.1 0 0 2767960.9 1297135.5 0 0 498948.5 3525123.2 4024878.8 4309609.5 0 1972355.6 1481510.1 4429333.6 0 0 2845111.8 0 1538334.6 0 1337571.5 0 0 0 2006913.8 2465463.4 0 0 0 0 0 0 2491685.3 0 2881262.9 2303225.3 3825323.3 3501021 3645544.7 0 2749818.9 2512488.2 2998872 3492822.8 1657368.5 2630828.8 3440490.6 0 0 2129760.5 2161342.5 3832386.4 0 0 0 6910305.3 0 1251202.4 1807239.5 1647938.8 0 513168.7 2254696.5 0 0 0 0 1618079.1 2415939.1 2039804.5 0 1458377.3 474242.9 0 0 0 0 585.7842_78.4 - - - - - 585.7842 78.4 4 585.887_68.4 1955877.4 2145779.7 440322.5 0 1933276.6 0 0 0 4094901.6 0 0 1543833.9 913940 427575.8 0 2180571.7 0 3224158.4 0 2691162.8 4515721.7 1982438.3 1003203.2 1311876.5 2482302.9 1228523.4 2305916.8 2737027.5 1662956.8 0 1122636.1 0 473530.7 0 2797264.6 140887.9 2624875.1 678164.3 1805309.5 2868776.2 962220.8 2704591.6 5837053.6 0 231120.2 0 2830115.6 1009890.9 0 1063769.5 1201184.1 515300.1 814960.8 0 1356049.1 2085024.8 2238103.4 502441.1 3213649.7 1427288 0 16428.7 1672483.5 1287969.5 0 5958072 1336195.8 426516.8 2379089 4204426.8 0 3953293.8 87306.5 2247927.8 562007.9 3096243.6 952940.6 864055.6 1445886.1 3646117 955459 532674.9 1455723.2 1174807.1 159084 1933901.9 1806109 897116.6 3325435.6 1278804.8 1066078.6 882624.6 143184 1701470.3 140377.6 835262.4 741344 0 3836246.4 3411545.5 4392825.5 6461348.9 3726154.2 1436754.9 1701421 667681.2 2609315.5 1757661 595217.4 2937307.1 940220.2 4953797.2 485772 773062.6 766397 604487.6 1904456.7 3242708.6 614888.4 1731775.9 313932.9 2685813.6 1878257.2 512406.2 986148.4 711973 568612 676732.5 968878.2 472881.8 2249704.8 514826.2 428976.5 432343.7 1810759.6 1729756.3 1152878.6 0 3860962.6 802568.9 649526 2042460.9 416040.3 1790450.3 1916765.3 936003 1754676.7 227300.2 1030156.6 2400172 3458382.9 1502486.7 1791349.8 1280367.4 1803872.3 1287068.4 637925 1167926.7 699278.6 838613 1004401.5 594571.3 863321.6 1177478.2 6986547.9 1762416.3 1041945.9 559440.2 805292.4 313140.8 550130.5 1722046.9 2274547.2 563370.2 894696.8 3617488.7 1088316.7 1163389 1805894.7 1405189.4 287993.1 2097340.2 2494818.7 1160620.3 2932279.3 931116 773893.9 2618684 1734949.7 821868.3 4837559.6 508730.9 728416.2 543027.8 391288.6 1412040.7 3946706.1 0 842799.9 777823.2 5156774.5 0 1363230.8 2218251.4 945104.1 947645.9 3639077.7 404838.5 939706 2020664.3 5219448 820064.9 1182903.5 4850644.9 3334195.1 1760034.6 1848730.7 879246.9 4076244.1 462119.5 722977.9 494182.5 904818.9 1100307.8 3912232.5 425196.4 1865053.2 2783495.1 0 643577 464441.8 1519524 808579.5 3018352.7 0 698088.2 996561.1 1076076 893368.8 480925.6 636114.9 594960.9 766555.9 1007599.7 3418929.9 3104493.1 583604.2 585.887_68.4 - - - - - 585.887 68.4 4 586.2726_26.3 340898661.1 260311501.4 168539727 163886870.2 758838326 303370620.1 595634607.8 269508441.7 768873462.1 763940417.6 258190987.6 763417106.7 568168114 808376861.8 1508556966 208125750.7 490408097.4 957708161.4 409171853.8 331676915.8 565805525.8 590673414.6 515392548.9 301878886.7 434964750.3 159111744.2 150676864.2 174158948.5 598948182.8 241536919.8 598079441.1 280397664.7 306839690 455257529 648440842.2 262234967 271702445.1 406689367.1 375738367.5 687450796.1 463915074.2 815381259.7 1596325115 282202827.5 636236300.5 289651409.6 219933014 329721199 158766687.9 146742302.1 228936582.2 251245785.5 139802486 138136760.1 439062280.9 535575166.8 653912019.3 723596665.7 740318707.9 239656048.9 403881273.1 266403323 619310551.3 438674507.6 560039624.4 623169088.3 777220494.3 481182400 969496053.6 706275485.7 137947287.3 440804709.4 581369212.6 727622890.2 94766744 92270231.2 429342264.5 804885844.2 708930108.4 379913578.1 442709260.6 380039333.8 251060227 170775759.2 1103506400 656538496.4 983487880.8 320726371.9 166887733.1 284146487.2 224683555.3 372480503.4 130292320.4 553287516.8 231739819.2 564815415.5 704716186.7 71172611.2 60429722.3 183391002.4 147657847.6 123344502.4 117704421.8 616195827.1 423422388.5 382640669.1 1142913529 679694299.2 407594578.2 546574461.2 1252412070 366362396 1603447934 345404669.4 338360900.6 677937359.4 472636779.3 381120615.7 635740071.1 363180881.3 1031471732 432243767.8 325659387.1 122734416.3 481897229.6 503535439.2 324599950.5 241875144.6 217689820.3 461606446.2 340586649.8 788569122 560101306.1 405140160.9 381116575.7 532616543.5 900562863.7 148397937.9 354679771 324945974 352142377.9 777703858.3 859599268.1 353468268.5 376523201.1 695812565.7 120271827.2 117716492.7 180311309.5 205774239.3 205269851.4 96716726 188185676 568171152.1 213923997.8 442619984 297759711.5 444508085.1 69363219.8 572922416.4 1020125817 565293060.1 196442852.4 423571017.3 957228144.2 788391739.2 416823182.5 386881452.9 248292267.7 281747369.3 361519417.2 355391042.5 936453218.2 191197717.5 102333717.7 973600799.2 244825340.3 509047063.9 930799730.5 602282716.2 356784600.9 636052614.5 384728496.2 1667175380 502214559.5 218709949 625874498.2 308949011.9 656060472.4 567022846.9 385295176.6 208845499.1 639212190 692383174.7 721435263.3 449763303.7 88432174.9 83928377.9 178982620.6 186811666.4 117871456.9 106013894.1 850241088.2 281867397.2 695798022.1 922367667.5 446142182.4 374238790.7 763072307.6 171795046 193726805.5 241094482.7 821066061.9 862206068 284003745.6 551946788.2 1058526598 955923417.1 344610206 759577409.8 921725518.1 514110222.4 106070174.2 89338358.6 247255471.5 444583363.4 471425601.1 265059826.8 423015440.9 824240629.2 1159796815 439976717.5 356485905.3 387910684.1 131875025 495252385.4 495103080.8 375533610.5 157284382.4 351465771.6 328335145.4 1075762523 566528484.5 93891349.6 81497429.7 171939548.6 279398789.8 586.2726_26.3 C07309;C08658;C19489;C19561;C19604 Sotalol;Anopterine;1a11b-Dihydro-49-dimethylbenzaanthra34-boxirene;7-Hydroxymethyl-12-methylbenzaanthracene;12-Methylbenzaanthracene-7-methanol;712-Dimethylbenzaanthracene 56-oxide;DMBA-56-epoxide 2M+ACN+H;M+2Na-H;2M+ACN+H;2M+ACN+H;2M+ACN+H Multiple InChIKey=ZBMZVLHSJCTVON-UHFFFAOYSA-N;NA;NA;NA;NA 586.2726 26.3 4;4;4;4;4 586.3683_30.4 0 1363701.4 6924187.4 6397474.8 0 0 0 0 0 0 967901.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7413355.9 6091101.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8814331.1 7080344.6 2750189.3 1730717.1 5166381.2 8066348.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7281127.4 9993609.5 0 0 1087717.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6741064.6 6031931 1977088.4 1382998.7 6341377.7 7659463.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6935235.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6216125.1 8482368.2 1354140.3 1173106.8 5095261 5625800.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5465498.2 7747475.5 0 0 0 0 0 0 0 0 0 0 0 0 2558212.9 0 0 0 0 0 0 0 0 7508312.8 9265040.3 2118092.3 760431.4 8182448.1 8741822.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5875619.1 6466061.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6137717.3 5735075.1 0 0 586.3683_30.4 C15751;C15754;C15760 Spicamycin;Septacidin;Pederin M+H-2H2O;M+H-2H2O;M+2ACN+H Multiple NA;NA;NA 586.3683 30.4 4;4;4 586.4329_25.6 1567431.5 0 0 0 1918290.1 4348174 8616795.3 6653030.4 3887349.9 0 2136900.1 0 1740670.2 0 2712430.3 104187.2 5710581.9 578369.6 3735058.5 2272712.4 1505512.4 1656868 8041075.9 2962716.3 2561249.5 0 0 0 1429259.5 3148761.2 7249044.5 7087709.8 3521461.1 2781690.9 777312 2436325.3 3860722.8 3108812.2 3201877.7 3887524 2443193.2 2450419.8 3309671.1 1966384.8 0 5754682 2580486.5 3677371.2 0 0 0 0 0 0 3649715.3 3707278.6 4878467.7 4360489.9 2479479.4 1097431.6 3158505.1 2407350.9 3968166 3695381.2 3310224.2 3985293.5 3466993.1 3066970 3959252.8 1294233.7 3320485.1 964340 1963406.8 2831884.3 10934517.7 0 1000431.4 1572667.2 5925629.6 0 6712494.8 1316310.8 1870769.1 4579497.9 2633209.8 4134402.6 3000075.3 1749715.4 1673907.7 1447725.6 2038894.8 7472703.9 2318572.5 2437095.3 5214032.8 7863099.9 967846.7 0 0 0 0 0 0 2236619.6 3725495.6 4684988.5 1746568.1 1146659.3 8313703 3236601.7 2342695.6 3247060.1 2566078.1 3686794.6 4495348.8 1343162.3 3321691.8 1625550.3 1791838.5 4796804.7 0 3215673 2465381.8 0 386806 2381812.5 2106517.8 1637983.4 4119113.8 3396087.9 1779166.8 7099221.7 6717921.5 3235607.4 1488306.5 3983002.3 1492752.6 0 4957422.3 10570783.3 4523394.3 1634673.2 0 4212910 5018448.3 5978727.2 0 0 0 0 0 0 0 3070449.5 716450.5 4694819.9 3465654.1 4845436.6 2313026.9 1251429.8 0 0 2533155.9 7390030 7130238.8 2142861.5 3531491 4718961.7 2785759.4 3782957.5 7463184.6 1729256.2 579701.9 0 0 2387621.9 3726191.8 695013.2 4879203.7 0 0 4159467.8 4319376.8 4342040.1 1454461.2 5214366 3379243.3 3303133.2 4323822.6 5931342 348893.1 3956062 0 3373989.5 2858500.1 1077154 0 0 4114429.8 0 0 0 0 3114745.6 3323620.2 872900.9 3061202.7 3965197.8 3306825.2 941236.4 0 0 4332547.7 0 6712989.9 3150180.3 3706937.5 1367773.4 2716022.8 2926549.2 6609550.2 2738653.1 0 0 3604546.4 5534591.3 9888410 6934396.8 2010061.8 1638600.7 0 1584420.8 2298739.8 870728.9 0 3964928.7 2751320.8 4957677.2 2427475.6 3781002 1237609.8 405636.7 5952478.4 0 0 0 1122175.6 586.4329_25.6 C08579;C08584;C08594;C08602;C15919;C16282 Antheraxanthin;Capsanthin;Flavoxanthin;Lutein 56-epoxide;Myxol;Caloxanthin M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2] Multiple NA;InChIKey=VYIRVAXUEZSDNC-QGLVDCRNNA-N;InChIKey=JRHJXXLCNATYLS-BGZKMDTMNA-N;InChIKey=DYUUPIKEWLHQGQ-FJOIUHRLSA-N;NA;NA 586.4329 25.6 2;2;2;2;2;2 586.5023_31.3 308192.3 2369304.8 3084153.3 859926.4 2358982.9 9627245.5 2081485.5 1346961.2 4577382.8 7665028.8 2345528 4518212.2 0 0 3188641.9 0 0 4647315.9 1734893.4 1620540.3 377567 1826121 1194570.2 0 1381573.4 1030943.9 1232585 2163630.3 3516060.6 1100005.4 0 1448916.5 133336 290509 1626115.8 486499.8 0 1566279 11536139.5 0 1281871.5 4660947.7 3311915.2 1598370.7 5203581.9 8822363.8 977336.3 11243678.5 2740264.8 1348002.6 1290471.5 867769.8 7807388.3 1152309.3 0 0 0 0 1925105 7009000.9 0 5747909.9 1066060.1 1288894.2 0 4557580 3360555.1 1972398.7 6108360.1 0 2091223.5 0 0 0 0 2642270.7 0 1143482 3341069.3 2673834.2 0 2142557.3 0 0 1122424.3 1345723 2002153.3 0 2913648.6 0 5183584.3 0 0 0 0 2794125.3 9154440 217399.4 1934660.3 1530035.3 1747148 733659.2 1659401.3 0 7945994.8 2388313.4 0 0 5193953.6 2876497.5 5866414.4 1236232.8 5922669.2 2318827.8 0 0 0 1211335.3 0 7832231.3 1642900.5 2554455.9 95871.2 649036.8 1685572.7 0 0 914486.2 0 0 0 652533.2 0 1165243.2 0 0 0 0 7053028.5 3369817.4 3531928.5 0 1276804.7 0 2297778.9 4053450 629624.4 1332594.9 833042.1 1528690.9 1524330.1 2101426.1 3288912.6 0 0 0 0 3272391.2 3884678.1 0 3539587.8 0 0 0 0 2068319.8 0 0 10812505.3 0 0 0 3719621 2696803.6 2009762 0 0 0 0 2893258.7 13805796 0 0 0 0 0 0 0 0 0 0 0 4306655.9 0 0 1609297.8 1615964.9 1680975.5 2491963.7 1436085.9 1938616 1879518 3396203 10910160.4 7478521.7 1608009 1748145.3 2107627.1 1573332.9 0 941451.6 1825720.2 5140643.4 0 1111972.2 0 927438.3 193837.4 0 9557436.8 1753862.4 932571 2884818.1 1676379.2 9666451.6 0 0 1745439.1 0 4552040.7 0 5444420.5 0 1276590.8 0 294946.7 2731535.3 1641583.1 394326.2 3325042.1 0 1194294.5 0 1624357 1335459.2 1489151.3 0 586.5023_31.3 C15886;C15900;C18218 34-Dihydroanhydrorhodovibrin;Spheroidene;16-Hydroxypalmitate;16-Hydroxypalmitic acid M+NH4;M+NH4;2M+ACN+H Multiple NA;NA;NA 586.5023 31.3 4;4;4 586.5379_28.6 1381859.6 0 0 0 0 0 0 1105309.7 3759109.5 0 0 0 726019.5 2073560 1694042.6 999601.7 1197252.1 0 1600590.5 1394014.3 1873530.5 0 976654.6 2620131.9 1516999.9 0 0 0 0 0 1547431.4 0 0 2331763.5 0 7323285.3 4240164 1520178.7 0 2102605.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2368891.4 812618 0 0 0 0 0 2672827.3 905815.1 0 0 0 0 0 0 0 0 1195196.8 0 0 0 0 1802710.3 0 0 0 0 0 0 0 5438861.3 0 0 946792 0 2932731.1 0 896792.6 0 1046673 0 0 0 0 0 0 0 0 0 0 0 3166234.1 0 0 0 0 0 0 1718263.5 671708.7 0 0 0 0 2853862.6 0 0 0 0 2301511.8 0 0 846302.6 0 1597675.4 0 0 6816970 1859914.7 2574109.2 964151.7 0 0 0 0 2238696.5 0 925003.4 0 0 0 0 0 0 0 0 1104462 1101082.9 0 2576991.6 3170511.2 1497348.4 1442292.3 1167971.6 905756.8 1042464.2 2248789.3 3225261.6 673218.1 0 1819603.1 1765616.7 0 3001019.9 690207.9 1538311.4 819327.4 0 0 2630248.4 1474432.6 1479339.6 1796196.8 0 0 2634557.9 1556132.2 1617734.6 2129373.3 2471569.1 2786170.3 1753865.7 1253776.9 2114902 7815690.7 1311076.5 5925701.8 1692413.2 2707902.5 121339.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3332077.6 0 0 0 0 691805.5 0 0 0 0 0 0 0 2413291.6 0 79850.5 0 901285.7 0 0 2373417.7 0 0 0 0 3010406 0 2449312.7 0 0 0 0 0 2081837.8 586.5379_28.6 C01414;C05413;C05421;C06086;C06090;C09140;C11877;C11878;C11879;C11880;C11881;C11891;C11892;C11893;C11894;C18211;C18223;C18224;C18225;C18226;C18228;C18229;C19810;C19814;C19816;C20145;C20185;C20711 Casbene;all-trans-Phytoene;15-cis-Phytoene;Phytoene;Pimaradiene;Pimara-8(14)15-diene;ent-Kaurene;ent-Kaur-16-ene;Neocembrene;Cembrene A;(R)-Cembrene A;(1E5E9E12R)-159-Trimethyl-12-(propan-2-en-2-yl)cyclotetradeca-159-triene;()-Sandaracopimaradiene;ent-Sandaracopimara-8(14)15-diene;(-)-Abietadiene;Abietadiene;Levopimaradiene;Abieta-8(14)12-diene;Neoabietadiene;Palustradiene;Aphidicol-16-ene;Aphidicol-15-ene;Cembrene;Thunbergen;()-Thunbergen;()-Cembrene;Taxa-4(5)11(12)-diene;Taxa-411-diene;Isopimara-715-diene;Stemar-13-ene;Stemod-13(17)-ene;9beta-Pimara-715-diene;ent-Cassa-1215-diene;ent-Pimara-8(14)15-diene;Fusicocca-210(14)-diene;ent-Pimara-9(11)15-diene;Terpentetriene;Elisabethatriene;ent-Isokaurene;Kaur-15-ene;Kryptomeren;(12E)-9alpha-Labda-8(17)1214-triene;syn-Labda-8(17)12E14-triene;(4aS5R8aS)-114a-Trimethyl-6-methylidene-5-(2E)-3-methylpenta-24-dien-1-yldecahydronaphthalene;Miltiradiene 2M+ACN+H;M+ACN+H;M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H Multiple NA;InChIKey=YVLPJIGOMTXXLP-KEKOKYSKSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=DMHADBQKVWXPPM-ZRMRITCRNA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 586.5379 28.6 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 586.6395_56.7 0 6262473.1 3665960.1 4346335.4 0 0 0 0 0 209234.8 0 0 0 1615614.3 0 2597443.3 0 0 0 0 567104.9 5962680.3 199533.1 0 0 3963914.5 5117248.5 2693002.5 0 0 0 0 0 3094001.6 0 914449.8 0 0 757085.5 0 0 0 0 0 0 0 0 0 3714501.2 3671745.8 4292267.3 3266429.4 0 1997654.3 0 0 0 0 0 28759.1 0 0 0 0 0 0 7657719.7 0 0 24870.7 0 0 0 0 3097595.1 0 8241430 0 0 0 0 0 0 0 0 0 0 0 0 520954.4 0 0 875417.7 0 0 0 0 1518124.4 1745106.4 3591949 3391626.5 2007729.9 1205343.8 0 0 0 0 485428.2 1401996.2 0 0 0 0 3121467 0 0 0 0 0 2699391.9 0 0 0 2071331.5 3553450.1 0 0 0 0 0 0 0 0 1738736.4 0 0 0 0 0 12679743.9 0 10468869.6 0 0 0 0 1734226.2 1879194.8 1969145.1 2430425.4 2763562.3 1568637.1 0 648009.8 1671866.4 3259482.7 0 4227708.9 0 0 0 0 9416153.5 0 1007039.9 0 561553.9 0 0 0 3789182.9 0 0 0 1701469.7 2819519.4 0 0 0 358095.1 0 0 2667949.4 0 0 2782604.6 0 432500.3 0 0 3798992.8 0 7388535.1 15510887 0 0 1284768.8 0 3468684 2231256.7 2166797.1 2296634.5 290073 0 0 0 0 0 4238807.1 0 0 0 0 0 0 6053839.4 1637289.2 316043.3 0 0 0 0 1646378.7 1707669.9 5996115.8 0 0 0 0 0 14846870.9 0 5046871.5 0 0 0 0 0 0 0 8240658.4 0 0 1596013.5 1480037.3 2185160.2 0 586.6395_56.7 - - - - - 586.6395 56.7 4 586.7285_56.1 1506938.9 0 1228614.5 0 2760713.7 3610545.3 979121.5 3708064.3 3865619.7 4248215.6 3033014.9 3339731.5 3061963 3548291.2 3264084.2 3302198.6 3255271.6 3276197.7 2705004.6 3089575.7 3386888.5 4050716.1 3464131.9 2349108.2 2883998.5 0 0 1927627.8 3197869.8 3087941.8 3023464.8 3565078.1 2181041.7 2567413.6 4054654.5 3033997.1 1756134.1 2846005 2361110.3 3226488.6 2859683.5 3802567.3 3308868.7 3563459.6 1937328.4 2691987.9 2833763.4 3097905.6 899919.1 0 0 0 0 0 2404433.1 1640520.6 2632097.7 3335133.4 2902319 2638840.3 1693035.5 0 2668333.9 3379647.6 3691276.6 0 3330955.7 3654000.6 2656535.7 1998545.2 1735121.8 2489994.5 2771955.3 3383399.6 0 5284575 3495090.3 1855020.2 3731751.3 2885892.8 3000578.7 2579923.9 0 3501375.5 3268869.4 2242138.8 3372880.7 1756025.1 3656107.3 2450888.4 0 2240159.4 1301798.6 3493171.4 3528621.1 2337083.2 3014019.6 0 2093408 0 4481652.8 0 0 2888521.4 1782779.8 2906448.5 2728678.2 2438563.9 2820485.6 954743.4 0 3223130.9 2322349.5 2963978.2 1881944.3 3649171.8 2977769.5 3009796.8 3193133.4 3657565.8 3492408.4 1843511.7 3606914.1 0 3023217.2 2639063.2 0 3399181.3 3243671.6 3158390.9 2751389.5 3134919.4 3191818.4 3246897.9 3256868.4 3311274.6 3810407.2 0 2277418 2911946.6 3603630.5 3731244.1 3571721.3 3527069.9 2290057.7 1467415.1 0 266657.1 2304823.4 6678966.4 2112118.7 1773985.7 0 3469614.9 0 0 3888267 3552840.9 2447127.4 2665398.9 3272723.7 3059462.1 3174614.7 2944239.5 2317273 1987500.3 3149897.5 2868204 2756756.4 2893136.9 3943947.7 2421490 2726782.8 0 2036774.9 3377887.7 2819921.1 2168080.2 3263551 3143868.8 2397609.4 2350178.8 2591486.9 2617721.9 2848420.7 3481130.3 2529283.6 3183312 2677239.3 3198551.9 3318851.1 2903588.1 2905315.8 2744763.7 2781274.5 2705234.6 2372514 0 5361528.9 4923320.6 2764180.1 0 3103513.2 2662102.3 2492686 1933763.3 2814873.8 2639039.3 2321208.7 2622022.1 2678413.7 1999135.4 2230961.2 2523796.7 2803831.7 3776285.9 2958499 2687149.1 3042184.4 2918435.4 3501939.3 1866597.4 0 0 2948425 2306039.2 2051988.1 3176800.2 2873423.2 2256560.9 3190711.9 2981909.1 3749359.8 3020417.2 0 3150312.1 2584095.6 3133643.7 3092660.7 3254637.5 3421436.1 2528216 3022455.1 0 0 6845117.9 3049662 586.7285_56.1 - - - - - 586.7285 56.1 4 586.7463_55.7 0 6304949.5 3275262.7 5455922.9 0 0 3974176.3 2511871.5 4257685.7 0 0 0 0 0 0 0 0 0 2260734.6 4064011.3 0 0 5905653.8 2434339 0 5505932.9 4075773.1 4319429.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4154355.2 5965175.8 4229023.8 0 3434582.3 2242370 0 0 3541851 0 0 0 0 0 0 4030452.7 0 0 0 3846279.4 4244280.7 0 0 0 0 0 6789649.3 0 0 0 4169924.9 0 4668786.7 0 0 3003580.2 0 0 0 0 2762736.4 2914790.6 4015358.7 3785591.4 4831616.3 0 0 3035501 2800469 6344987.3 3961737.2 0 0 3965567 5620023.3 4967763.8 0 2651898.5 0 2145219.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5564128.4 2890186.3 0 0 0 0 0 2564029.9 0 0 0 0 0 0 0 3744698.6 0 0 0 0 0 0 0 3593852.5 1943484.8 0 0 5194045 3710400.8 5771967.5 0 0 0 0 0 5153070.5 0 0 0 0 0 0 0 0 0 3929389.3 0 0 0 2349855.2 4617809.7 4076753 0 0 2109536.2 0 0 3634440 0 0 3363801.5 0 0 2448532.2 5729008.2 0 0 0 3271940.8 0 3608986.4 0 0 0 3494503.2 0 0 4858164.9 4855513.8 0 4067523.3 2771174.1 0 0 0 3158162.1 0 3598634.6 0 0 0 0 0 0 2575359.8 0 0 0 0 5701752.8 5019845.3 3707349.4 0 940649.3 2788160.8 0 3071620.5 0 0 0 0 0 0 0 0 0 0 0 3984600 0 5461497.9 5350524.2 0 0 586.7463_55.7 - - - - - 586.7463 55.7 4 587.0022_59.7 4907869.8 0 2483751.4 2024432.9 3219539.3 2701267.5 1474904.3 1372874.2 2593489.5 2809026.3 1218742.3 1387212.2 2419068.9 2063708.4 1595512.5 1710095.4 1974796.9 2574592.8 2302604.7 2828167.1 3350142.5 1479917.1 1548924.5 2129921.3 3007806.1 1929769.2 1547866.3 2123282.5 2640712.1 2560040.8 2830615.6 2314126 4034676.7 1606496.4 2664596.3 1500459.5 3181085.1 3246287 952973 2801212.2 4348904.2 2800941.2 3306117.6 4651728.2 3470329.5 2938840.9 5774247.8 5268409.7 2390936.2 2111078.3 2379856.2 2141826.1 2023897.1 2470061.1 3100019.3 2906606.2 2637322.5 3291905.8 1585375.8 1232790.9 2744268.5 1369862.5 2044264.4 1614788.7 1274381.5 3492119.5 2875002.9 1210723.8 2764619 3384882.7 2704827.3 4253730.6 3760759.8 3952181.8 0 0 2425301.8 2073313.8 3337152 3592371.9 3068758.8 1205194.9 5345776.1 1906028.1 1729512 2741713.6 3314629.8 1441911.7 3439857.5 2179264.7 1289206.6 3265083.1 4446109.1 1918153 4019356.9 2194243.1 4875412.3 0 1991746 1523023.7 0 2172197.2 2137096 0 3145689.7 1693268.2 3172713.6 4951980.8 3021601.6 3398553.4 2315491.2 1878123.8 2746947.9 2288805.4 3039612.9 2648835.2 3203009.7 1332699.7 1929032 2859441.3 1576516.4 2450040.5 3056218.6 1564676.7 4322543.9 3171688.1 6353861.3 2540519.6 1061969.9 1336065.6 1565434 3986766.1 4100012.6 3140085.6 3577654.1 909852.3 1149871.5 0 1581124.3 3481870.9 2320720 3231973 2642193.8 2738323.8 3355862.2 1348930.4 2150504.7 2703788.9 2345287.1 533470.1 3342042.8 0 0 1169952 3151784.8 0 3130062.1 654140.1 4191314.9 3595709.1 2883067.4 3388328.1 2375771.7 3609533 3139801.6 3714699 4119563 3986834.1 876414.7 1654884.6 1628154.3 2358642 1747741.6 2247490.3 1034601 2935663.9 3788500.3 1326824.4 2521569 3215282.3 4120449 2597436.4 1720142.6 3330862.8 2111559.5 3315750.5 954502.3 3056380.4 1439190.2 3816809.4 3210871.4 2086263.8 4499326.7 2727038.7 2889784.6 1270955.8 3281090.8 2844662.5 0 0 1872775.2 2368863.1 2674523.7 6484106.2 1166460.9 2042629.6 1080540.4 1973511.6 1786905 3897814.7 3282184.3 2797756.3 3465122.1 3021501.5 3481415.5 1432547.1 2616256.2 1328765 4054884.6 3161859.8 3471814.1 3054707.8 2592648.2 2297974.3 2420045.7 2708584.4 1262560.9 1411050.5 1708502.9 2879571 2186922.9 4204285.7 3037926.1 2733091.2 0 3269107.8 3606803.9 1248983.5 3638078.9 4042142.8 1443552 2737182 2382292.6 1652705.1 1611207.9 0 3009637.4 587.0022_59.7 C08105 Cefonicid sodium M+H Unique NA 587.0022 59.7 3 587.1492_69.8 0 293650.9 784147.9 0 0 1073268.8 0 151793.4 0 0 653970.4 0 0 0 1094459.6 0 0 0 0 622529.6 0 0 63369.8 0 510549.6 0 0 146890.5 404787.1 2351602.2 0 0 0 0 0 1858570.9 0 0 965322.6 0 0 0 1707613.5 313566.3 0 1403598.5 0 0 0 0 0 599272.4 1404126.9 0 0 0 952748.7 1100363.9 634439.3 835486.3 568529 1684321.2 0 0 612331.5 0 347831 0 700584.6 197417.6 607322.2 0 1002601.1 1258328.2 0 2976707.9 0 1274112.2 450083.6 785120.3 0 546558.8 206028.6 184765.1 0 0 0 153578.1 720072.7 0 474139.4 0 217613.2 566788.3 331153.2 0 0 0 185408.7 4994256 2487706.5 0 2969370.8 0 564874.3 114207.7 458515.7 0 0 881093.7 0 0 0 0 0 0 0 0 0 513102.2 0 0 150763 0 290429.7 0 0 0 0 547491.4 0 0 0 0 0 0 2645482 0 454509.1 0 0 0 0 0 0 0 0 0 1566968.2 2300062.7 0 0 0 0 263881.2 0 0 0 0 0 0 0 0 0 0 0 374609.6 692862.3 1018912 917401.3 0 0 0 0 0 0 0 0 0 0 1223417.1 0 0 0 0 3522406.8 0 0 877639.8 833699.2 0 0 424880.1 845003 0 0 0 0 365799.7 0 0 2209165.1 0 0 0 313594.3 844343.4 2428895.5 363377.8 0 0 283752 0 1017222.9 1818919.4 0 683089.8 16074.2 147046.2 0 90682.9 1725673.7 1549242.1 0 0 12356.7 0 0 666562.7 0 770744 0 199014.3 394232.9 0 0 0 0 0 1529570.3 0 1380619.4 0 0 154651.2 3282307.3 0 587.1492_69.8 C02879;C07606 Protoaphin aglucone;Protoaphin aglycone;Hypericin M+Na;M+2ACN+H Multiple NA;InChIKey=BTXNYTINYBABQR-UHFFFAOYSA-N 587.1492 69.8 4;4 587.276_26.4 68780485.5 51843748.8 28772897.8 26762969.4 152932323.3 60733115.2 120407400.9 52524878.6 153119697 151515520.8 51218920.3 151805982 114479758 163372164.4 298373030.5 43251243.8 99253917.8 191124378.4 81625247.9 65882227.2 113730738.5 117495815.8 105977754.1 59686833.2 84887041.3 26852256.1 24213896.7 35095971 119475561.5 48128807.2 120134744.2 56711222.5 59526553.3 88953549.3 128761034.5 50846683.9 53085928.2 81403296.8 75167635.2 137516096.2 93109951.9 161424848 314980042.6 56650379 126455112.3 58650223.4 43148023.8 66657259.9 26969694.6 24038905.6 44663943.6 46952519.3 24275092.6 20685357.1 88943013.7 109528696.4 127605808.8 144858391.3 147424344.8 46730655 79170696.4 53937456 122469235.8 88857418.9 110246986.7 129123310.6 153791058.6 98480275.1 192089665.6 136961365.3 28656189 84895213.3 116120857.5 144596879.8 12285470.3 6502394.2 86639914.2 156294672.7 140803757.6 73877151.4 83875154.8 77734652.1 53785270.1 34660439 221907716.4 130289939.3 193169511.1 64945056.2 34023503.6 58566316.3 46014656.7 73281374.7 27670146.4 115304585.9 48392389.6 112653598.4 142195153 10488466.2 7430592.9 36494499.8 25440081.7 18828998.1 19890139.5 122772967.2 83811999.1 75202565.8 226189835.9 135722887.7 80947636.9 104663469.7 248734756 70814447.6 318329901.1 68123507.3 65479005.8 133322685.6 92831755.8 73919278.7 125680852.3 71355618.6 203269759.4 84765292.3 65037605.5 17714231.6 95287857.1 99679667.7 62564403.6 46924872.5 42107814 89704238.1 67316565.1 154614632 111045415.3 80240022.7 75642114.7 105018359.1 179808134.8 0 68984189.1 63307898.7 70162490.9 156100459.9 168780520.6 70065814.4 73971276.4 137108509.3 19587696.1 20140052.4 32660207.5 35152378.4 34263280.3 13444070.8 34311344.8 112900617.4 38277987.4 87562454.7 56748998.9 84779303.7 10389089.9 111365913.7 202713367.9 109438674.2 35820103.5 79660835.9 189558179.2 155158845.3 79698701.1 74058699 44726564.6 53240780.6 68655396.3 67951205.6 187665969.3 30636134.3 16456900.1 192226701.7 44754984.5 97416571.7 185148010.1 118127995.6 66889645 123997096.2 74072963.2 331153300.5 97197575.6 40868185.6 121842134.1 58946994.1 129374227.3 111873819.7 73779890.2 38233033.5 121025249.7 134128449.1 144717874.6 87952886.4 0 0 31066900.1 36217816.1 16292977.2 15309932.2 168969225.2 53584986.3 135485069.2 180563595.7 88350413.6 75330858.3 149575510.5 31586820.2 37343846.5 47071532.7 160520555.5 171079001.5 54254170.5 107330021.8 209486489.5 187860046.7 68263698.4 151740651.8 184527079.6 98633295.4 13025913.7 11664856.7 47106006.5 88649763.8 93392989.5 53224795.5 82397167.2 161797093 230036139.3 83937638.3 69363473.7 75456699.9 0 98361170.2 95171413.1 76731829.2 30533045.4 67828858.4 63562028.1 212263151.5 114519149.7 11139202.1 10239982.8 32769139.2 72587941.6 587.276_26.4 - - - - - 587.276 26.4 4 587.3701_27.3 0 0 3362949.7 3837035.8 0 0 1817254.3 0 0 0 23390697.3 612651.1 0 0 4973254.8 0 1353764.7 0 0 0 0 10581649.9 3164750.3 22262948.6 0 3623523.4 3617293.9 9737104.9 5532963.1 0 0 0 0 9729034.8 0 0 0 4038346.1 0 0 0 0 0 0 0 6491797.1 0 0 2921501.9 3309200.1 0 0 2899938.4 2164253.8 0 0 1419443.4 703961.2 7672606.1 577553 1624317.4 20514260.2 1994118.2 6758580.8 21359798.3 0 0 10162417 3535115 8727380.6 0 5204232.4 0 0 3365721.4 3077944.9 4230128.8 10542051.5 0 0 5421319.4 0 0 0 0 0 0 982572.6 0 0 23640635 0 20638427.7 1912019.1 0 0 0 2785808.4 3085725.3 0 2838172 2377932.2 4031204.8 0 0 0 0 0 0 0 6819837.6 0 0 0 0 7389077.9 0 15482934.3 0 0 0 0 0 3182235.5 0 0 0 6234609.1 0 0 25194491.8 0 0 0 0 8055461.9 1172285.8 0 0 0 8306249.8 3640757.1 1880005.8 2691994.4 0 0 2934512 3219816.4 0 0 3092318.1 4074505.5 0 12048659.7 0 0 0 0 0 0 0 0 3436640.4 0 8481620 0 0 0 0 0 0 20488549.4 0 3001636.6 4008212.1 0 0 5345588 0 0 0 0 0 0 0 0 0 1808661.4 0 0 0 0 0 0 0 0 3419354.7 5672485.4 78486.3 0 3031912.8 2567366.5 0 15634640.6 1747396.3 0 0 14305181.1 0 6228375.7 0 0 0 0 0 24836774.7 0 11706250.8 0 0 0 0 3355735.1 2467387 0 0 13871409.2 0 0 0 0 0 1938660.7 10846180.7 0 233296.4 0 0 0 0 0 0 0 2263088.7 2598126.5 0 0 587.3701_27.3 - - - - - 587.3701 27.3 4 587.43_25.5 0 0 0 0 0 3444304.2 2744592.7 0 2458436.3 3173013.8 0 2285782.2 0 0 0 1460162.8 0 0 0 1364335.2 1942524.9 0 1989992.3 0 4093695.5 0 0 0 792575.9 0 0 1385791.7 0 0 0 0 0 0 8161559.4 0 0 3561843.1 4396584.4 0 6409434.8 0 0 4082253.3 0 0 0 0 0 0 1230956.3 0 0 0 0 3247762.7 0 0 0 0 0 2035161.5 5234260.3 0 0 0 0 0 5435254.9 0 0 0 0 5908617.1 0 0 0 1243883.3 0 0 2900122.9 3242443.8 0 0 3027322.9 0 0 0 0 0 2268059.3 0 0 0 0 0 0 0 0 3934858.5 0 0 0 0 0 3578079 0 3298814.2 202074.5 0 2317506.5 0 8393047.1 0 0 5125434.2 612066.9 0 3775296.7 0 3673986.6 0 0 0 0 0 0 3269087 0 3111705.8 0 0 0 0 5550766.2 0 0 0 0 0 2974621.3 0 0 0 0 0 0 0 2975361.2 0 2886837.2 777051.9 0 1623131.2 1327575 2287332.6 2340075.1 5154034.8 0 0 0 0 3454304.6 0 8112729.3 0 0 0 0 0 0 0 1286949.2 0 0 2493231.7 7828758 0 0 0 2620908.2 0 0 0 0 2037699.8 4683231.4 0 3280515.4 0 2534283.4 2521666.3 0 0 0 0 0 0 2693691.2 7851152.2 3774876.5 3359888.4 3030534.1 0 2183787.9 0 2327884 3798096.5 3755654.1 740612.5 0 0 4184424.7 0 0 3500289.5 386785.6 0 0 0 7454060.9 0 0 0 0 0 0 0 0 0 0 0 1665139.7 0 1440920.7 0 0 3850875 0 0 0 0 0 587.43_25.5 - - - - - 587.43 25.5 4 587.4466_25.5 0 0 6781317.8 0 3213012.7 0 0 0 3256643.5 0 0 636903.6 0 1241869.6 0 2394576.3 0 3868830.6 0 0 0 0 0 0 0 0 0 0 0 3499830.4 2981408.6 1312518.8 0 0 1177836.3 0 0 2631525.1 0 0 2266169 0 0 3193098.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2663380 0 0 0 4219215 0 0 0 0 0 3036604.3 3991683.3 0 0 0 0 0 0 0 0 0 0 0 4303267.2 0 0 0 1315954.5 0 1365329.7 0 2413755.5 1347530.5 787306.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1075801.5 2931978.3 0 0 0 0 2727008 0 0 0 0 0 0 0 3829644 0 0 0 0 0 2016733.3 0 1649675.5 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 3992168.8 0 1647500.2 2496498 0 0 0 0 0 0 0 3180433.1 0 4442393.6 776079.6 0 0 0 1744286.2 3335849.4 0 697395.1 0 0 0 0 4138332.5 2701797.4 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 2208963.1 2397015.2 0 0 0 3787555 1605756.7 0 0 0 0 0 0 0 0 0 0 6948883.6 0 0 2066040.8 0 0 0 0 0 0 587.4466_25.5 C16785 PM-toxin B M+H Unique NA 587.4466 25.5 3 587.4664_26.3 3865631.5 2462957.9 0 0 0 0 0 4916814.5 0 0 4105509.3 0 2444282.3 0 0 0 2978156.9 0 4889081.4 1870972.4 1741599.6 0 0 4043811.3 0 0 0 0 4833120.1 5514075.4 3750734.2 4592264.6 5007567.9 0 0 3423931.9 3739926.7 594420.5 9217890.3 3105418.3 0 0 0 2047395.8 0 0 3839332.5 0 0 0 6213607.2 0 0 0 2098785.4 2563854.9 2151654.6 0 0 0 0 5043177.8 0 0 0 0 0 0 0 0 4964388 0 0 0 0 0 0 0 3798841.6 0 0 0 0 3231809.8 3697131.2 0 5876680.6 0 0 1030093.9 956003.3 0 2425222.7 0 3842845 5657267.3 6471541.5 0 0 0 2870414.4 0 0 0 4300653.6 0 0 0 3656051.3 0 0 0 2601433 0 3134463.7 1635337.2 0 3246999 1029168.3 0 0 4922843.4 0 0 0 6092512.4 0 0 3531852.9 0 0 0 0 0 0 0 0 0 0 5471208.5 0 4145484 0 1784728.2 0 4850551 0 0 0 8473112.6 0 0 0 0 0 0 0 0 0 2353720.7 0 0 3407130 0 0 0 0 0 0 0 0 0 0 0 0 0 5243026.6 0 0 0 0 0 0 0 0 0 0 0 0 0 4409401.3 0 0 0 0 0 0 0 4382273.4 0 0 0 0 0 0 0 0 0 0 3287040.6 0 0 0 1586359 4459806.2 0 0 0 0 0 0 0 0 0 0 0 0 4088216 2926076.9 0 0 0 0 2413166.1 0 0 0 0 1360764.7 0 0 4112821 4222713.2 0 0 7427890.4 3480467.8 587.4664_26.3 C08467;C08470;C08545 Asimicin;Bullatacin;Bullatacinone;Squamocin M+H-2H2O;M+H-2H2O;M+H-2H2O Multiple NA;NA;NA 587.4664 26.3 4;4;4 588.0398_199 0 1081699.2 780021.6 784599.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1446374.1 734838.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 69530.2 413354.7 1958047.5 2838682.2 1240963.4 1262361.8 101154.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1182109.9 597113.1 589536.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 917875.1 755553.1 530694.5 614916.9 196773.1 655180.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 468960.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 615086.9 723777.2 965727.5 742203.4 1471598.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3295177 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 712894.6 484495.5 507717.7 405723.7 255350.1 702671.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2382669.9 481006.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 877092.8 377866.7 701356.8 0 588.0398_199 C07024 3-Keto-3-deoxy-ATP M+2ACN+H Unique NA 588.0398 199 4 588.2789_26.7 8211516.9 3737400.7 0 0 20724015.3 6881993.5 16491000.6 6094664.3 20011009.2 19648032.6 6049104.3 21942128.9 15108749.8 21949674.2 43000092.5 4867905.9 13062752.9 26070345.4 9350335.5 7116561.3 12815899.3 15523069.4 14374692.2 6487832 9764764.9 0 0 7931078.4 15776201.8 5596487.5 16195831.8 6629417.8 7348500.3 11621822.4 16686267 6231022 6379020.4 9206931.8 10141383.7 18283576 11628236.1 21748655 45531738 6570295.3 15642126 6676332.2 5386688.2 8379143 0 0 5177785.6 6833779.9 0 0 9992683.3 13777581.2 14848758 16924633.7 17809568.4 5969073.1 8956293.5 6752350.5 15655703 10179800.5 14033281.8 13642750.6 20268273.3 11547127.8 26673086.2 16375103.9 2931394.9 10403637.4 16455017 18400862.6 0 0 9010109.3 24779374.5 18286282.1 9281440.4 10364285.2 8450679.9 5529473 3518574 32657788.8 18770506.1 26704932.1 5837182.7 4737313 5672184.7 5118562.9 8466510.8 316637.1 14873808.5 2533373.8 13702380.4 16456285.8 0 0 0 0 0 0 17623050.3 10741553.3 8264362.2 31634378.1 17658909.3 8833766.2 12436667 36283461.6 8236561.8 44746187.2 7775862 7382591.6 19275120.8 11059332.9 8298194.6 15833196.3 7520297.4 29066361.2 9607473 7966154.7 0 11830960 11992077 6684249.8 5610475.1 4711692.6 12251382.8 9019169.9 22091577.8 14090502.8 9518087.3 8931149.3 12545197.4 24452744.6 2240146.2 7463770.5 7312579.2 7725728.9 21895712.6 23846582.8 8845399.3 7838567.7 18803405.7 0 0 0 3639223.9 0 0 3214750.1 14902320.3 4117276 10850642 6732773.2 10436051.6 0 14121663.3 28510296.6 14804952.1 3074571.7 9348626.3 26945256.9 20015947.2 9364725.9 9006752.4 6320290.1 6492964.2 8285791.2 8266095.3 26147680.5 0 0 27778220.2 4603371.2 12779205.8 24899292.5 15274596.9 7118962.9 16697038.1 8851137.5 47910575.9 10959835.1 3542650 15685786.6 6476159.1 17599876.3 14421916.9 8419318.1 3554331.7 14809756.1 17747354.2 18133707.1 11349048 0 0 0 1907931.7 0 0 21568902.1 4843681 18805264.4 25036205.3 9880030.5 8034144.6 21274330.3 1351303.2 4120057.8 4851739.8 22683766.6 24299948.7 5361108.9 14635180 28451086.4 27378501.4 7574447 21044118 25290785.3 11615631.6 0 0 4808424.2 10838336 10848252.3 5379846.9 9255581.9 21533390.9 31810300.6 11432200.9 7182102.8 8878136.6 3002062.4 11149051.9 12375218.5 8870500.5 1779490.3 7922984.4 6880641.6 29980110.6 15005281.1 0 0 0 6811483.9 588.2789_26.7 - - - - - 588.2789 26.7 4 588.3742_28.9 2287863.6 9741931.5 86980177 84052251.6 0 0 0 0 0 0 5611475.7 0 0 0 0 0 0 0 0 0 0 3322986.4 0 5549181.1 0 69378772.7 70587853.1 3003365.5 0 0 0 0 0 3336299.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60959889.2 64089817.9 29949963.4 17450080.2 79264240.3 81056704.4 0 0 0 0 7401449.8 0 0 10692338.6 0 5993962.5 11349609.5 0 0 7535076.3 5645060.3 11693519.1 0 0 0 0 86492086.8 87398597.5 5812807.8 10062751.3 0 0 5471530.1 0 0 0 0 0 0 0 0 0 13561532.3 0 11715208.6 0 0 0 0 79616397.2 83223107.9 20394727 15488880.7 70992041.3 73087119.8 0 0 0 0 0 0 0 5766789 0 0 0 0 5598035.2 0 6404654 0 0 0 0 0 78482179.2 0 0 0 4734394.1 0 0 8808709.4 0 0 0 0 4943266.5 0 0 0 0 5486923.8 0 0 0 0 0 85896014.3 86040748.2 18290171.1 12365325.5 40994050.8 62896186.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1100987.5 0 49462165.5 62920216.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86619973.4 101693007.8 11590747.6 11954549.6 76492152.6 76595125 0 2524915.3 0 0 0 3444583.3 0 0 0 0 0 0 0 7439140.6 0 2323640.9 0 0 0 0 80383615.8 77641767.1 0 0 0 0 0 0 0 0 0 1725348.1 0 0 0 0 0 0 0 0 0 65295273.1 55843329.1 12761069.6 0 588.3742_28.9 C06630;C20279 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;(2R3R)-3-Methylglutamyl-5-semialdehyde-N6-lysine M+ACN+H;2M+ACN+H Multiple NA;NA 588.3742 28.9 4;4 588.4086_66.8 6204323 12018412.2 9962624.2 9360561.1 8207421.6 9978189.9 6810625.1 12364344.2 6623170.4 5807973.8 5017379.7 4894788.5 6525160.7 7600458.4 4765935.3 9989727.3 8950087.8 8029817.1 4969146.2 10432289.4 6226937.5 8917010.5 7090694.5 4775235.2 5040395.6 11204228.4 10513586.1 3403277 7238242.5 5802936 8115650.6 10084757.7 5912316.7 3931263.9 9144389.7 4940364.4 11287631.3 4565280.9 8363586.6 5887558.5 4429966.9 8308435.4 7134904.9 6792442.1 2545638.7 9100401.6 6640753.5 6609301.1 10106126 9956684.8 14382343.7 7958152.2 10859328.6 8484642 12250634.6 8227144.7 4376475.7 6471406.6 4633557.1 13943091.5 10378000.8 8048019.5 7878067.9 7540549.5 12808045.9 6437564.3 9701212.5 4441210.2 5894192.7 6139307.8 6174062.7 7665168.3 9066874.8 5129878.6 8759160.1 9311594.1 3843145.3 3592855.4 12118692.9 10262850.2 9716553.8 8390715.4 7439031.4 5916083.2 5009685.2 9072486.8 6669043.8 4592190.5 9562486.9 5068153.9 5389632.7 8728324.7 5174948 4483212.1 4578568.4 10044170.2 6167810.6 9262244.5 8609316.3 11083433 10730607.8 8839061.7 11403627.8 6709058.6 8647448.9 6089673.3 5589900.7 10956131.5 10865002.9 7544149.6 7077763 6706217.1 10699974.3 8091035.9 3156118.5 9449313.4 7165695.9 6718234.8 7492143.6 6611005.9 5949990.5 9546023.5 5632734.1 9695500.7 4256057.8 7808363.8 4823525 9455429.7 5899127.2 4977378.3 5328007.9 5255195.1 9649938.1 15252330.7 6884232.6 5195484.2 6807386.8 115648.7 7432798.3 7322533.4 10877859.9 5432012.9 7600749.9 7155474.7 10807711.9 9322061.3 8050469.6 0 8455326.6 11025427.4 6248496.2 6301850 14029810.8 2157522.7 5277277.4 7849606.2 7493188.1 9168128.3 9895347.1 9535813.8 8108984.4 9618935.8 5794119 7973008.4 6054537.4 5717199.6 7566598.1 7633265.8 6460710.1 9910364.5 8264466.4 7141244.3 6873987.7 11448525.7 7980846.2 4702749.5 7684534.8 10726206 3742745.8 5621823.7 7478596 14436038.6 4564254.7 9254420 6096715.3 7537545.5 4440949 7131614.5 4015380.9 5909889.3 9276942.7 7913991.3 8769568.5 6458314.8 3251035.1 3720210.3 0 7513162.4 10233598.7 10044817.4 9063430.4 7035360.7 8137680.1 7620333.2 12731375.3 4954658.8 8062833.7 4471632 3988847.9 5699178.7 6705912.7 12554268.6 16409783.8 7802807.3 7649600.9 7214108.8 6625580.4 6988442.9 6461742.5 5091429 7193220.7 8749831.9 0 0 8021317.8 7403920.4 5294486 8617168.2 5228657.7 14246038.4 7749668.7 8957691.2 6311685 7666864.1 4060888.6 9209185.6 5085771.9 5271213.3 8349679.1 8102980.1 8116499.4 9965461.4 6181805 8493207.5 11236787.9 9460052.3 3270690.2 588.4086_66.8 - - - - - 588.4086 66.8 4 588.4938_60.1 0 5645694.7 696271.4 565797.1 0 0 0 0 0 0 0 0 0 1676084.2 0 1971504 2257658.3 0 977293.4 0 0 0 0 5561822.2 0 492307 4102062 0 0 0 4093162.6 2200985.1 0 1341367.6 130311.4 0 0 6455511.8 0 3667171.1 0 0 2586070.7 0 0 0 6674081.2 0 782628.1 2037899.6 2124676.7 6449274 2609458.2 2041179.5 0 0 5017774.6 5470854.3 1328390.4 0 2018591.4 1293858.4 0 731136.2 0 345145.3 0 0 0 1410435.5 0 1882799.4 0 5500665.2 0 3413733.8 0 0 0 1123011.7 0 415792.9 810128.6 0 0 0 0 0 0 0 0 6827097.9 0 0 0 0 0 1805247.1 2312369.7 4123499 2034123.5 1425905.5 1325141.4 0 651865.6 0 1833459.7 546757.7 0 0 1494636.3 549111.5 567417.2 0 0 0 0 0 898801.3 0 4010033.3 0 3147585 1813138.4 0 3615054.8 14272438.6 0 0 0 0 1633284.9 0 0 1941671 2221285.8 975339.5 1037441.5 0 0 0 0 3814735.6 2270681.2 0 1601054.1 1481275.9 1292971.8 3631744.8 3872943.6 2244968.8 2181546.4 12553131.4 0 503696.9 0 1980769.4 0 0 1453371.4 0 0 1296914.8 0 2652451.2 236051 0 1987297.6 0 0 215186.8 56762.6 1418993.7 1654027.4 2113892.7 1231739 4040180.2 985643.5 0 6636733.5 0 0 3777643.3 0 0 4848213.6 0 0 0 3354659.2 0 46311.3 0 5150911 0 0 1364208.8 0 5700263.8 4821678 2031630.8 1464847.3 2442177.4 0 0 4083069.4 0 10935658.7 0 0 0 0 0 0 0 0 0 190913 1772101.2 0 0 1623317.1 0 0 0 0 0 0 0 0 1423527.1 0 0 0 715586.2 0 0 0 0 193443.6 0 0 0 2110922.1 0 1950223.8 0 588.4938_60.1 - - - - - 588.4938 60.1 4 588.7254_55.6 1565087.1 5154187.9 0 0 2510410.6 2580410.8 1703919.8 2793704.1 2023681.4 2617348.7 1757655.5 1568423.4 1891465.6 2155379.7 2526991.3 2590832.6 2353271.5 2992952.1 1696361.6 2450951.8 1709074.7 2661682.5 1841361.3 2074190.5 2664340.6 0 2402395 2697951 1927401.7 2327020.2 1568649.9 2576698.2 2179080.2 2416053.7 2013726.5 1820382.2 1682797.5 1721233.3 2216772.3 1368363.3 2184934.7 2496217.4 2411041.6 2349774.1 1949160.2 2081569.9 4728544 2243584.2 0 0 0 0 0 0 0 1573905.4 2454653.5 1927457.9 2303610 2259503.5 2124019.7 0 1974128.3 2126484.3 1554727.6 905794.8 1702044.4 2754252.3 2176264.1 908309.3 1955848.8 1949636 2426898.4 1973511.1 2857853.6 3701857 2776698.6 1960743.8 1854280.3 1793978.4 1840223 2119575 1042618.1 2151452.1 2562096.2 1925888.8 2381936.5 2418759.3 1288457.2 2683813.3 2521719.8 2343201.1 758057.5 2575110.2 3373468.6 1906304.5 2317146 3402079.1 3897518.7 0 3994870 2382835.1 3217601.4 2775521.3 1688672.7 2580070 2486471.8 634375.8 2329641.7 978973.7 2048804.6 2143347.5 1651581 2042499.3 2044595.4 2610262.6 2639015.8 2012228.5 1612889.6 1665422.8 2483157.1 1783403.9 2240824.8 3684656.5 1742257.5 2587293.7 0 2635885 2587486.6 2244234.6 2358677 1979006.4 2519186.5 2388438.5 2032654.9 2212717.3 2316905.8 0 2157234.8 2908940.8 2182718 2479948.8 901373.1 2451242.4 1354056.3 996291.5 3370534.3 0 0 2562921.7 2485383 4102649.8 2770963.2 2340151.7 584715.3 2004781.3 2352545.9 3088216.9 2536428.2 2343636.2 1810665.7 2033723.8 2484562.7 2108670.7 1907506.8 1584603.2 1566368.5 2327961.4 1170822.5 1910272.5 3055288 2158514.9 2056678.2 4834326 2625339.7 1204464.6 2657536.6 2121691.3 2368740.4 2598894.8 1762080.8 2054354 1715090.1 2522275.9 1908313.8 3008171.8 2318121.9 2490612.4 1837599.3 1420769.5 2352164 2541459.3 1747131.8 2596357.8 2305296.9 2605954.9 0 0 3635175.5 0 3016868 3303086.9 1687498.9 2201801.9 2143817.7 1828289.9 2603355.9 2552950.1 2160436.4 2092955.6 208046.7 1699633.4 1255817.4 1829516.6 2610514.5 3131414 2091744 1635722.2 2419538.8 1799945.2 2449521.4 1849517.8 2357128.9 3065354.7 1975675.3 1936527.7 1444090.4 2282537.6 2437844.4 1896100 2046617.6 1277330.2 2829811.4 2851499.2 0 2232432.9 2469180.3 2610721.1 2316464.2 2506995.2 2703711.9 2262259.3 2416931.4 3002631.8 2849494.1 4833136 2589953.8 588.7254_55.6 - - - - - 588.7254 55.6 4 588.9373_60.7 0 0 2302842.7 2223345.9 0 0 0 0 0 2402869.9 0 0 0 0 0 0 0 0 686776.1 0 848539 0 0 2729558.6 0 3376886.5 3481508.2 1936727 984112.6 0 0 0 863116.7 0 0 0 0 0 0 0 0 1318576 2887281.5 0 893256.3 0 2197621.3 1194369.2 2915601.7 2428825.1 0 0 2641313.9 2757339.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3933604.1 422990.3 0 1886011.7 0 2731797.4 2878734.7 1861998.4 0 0 0 0 0 0 0 0 0 0 1521445.6 0 0 820506.6 0 0 0 1585057.1 0 2229009.7 0 1664947.4 1894763.3 0 0 2155308.5 2323591.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 553244.1 2006056.2 0 4643967.5 0 853790.9 1566844.7 0 1858153.3 1015777.1 0 0 0 0 0 0 1768572.2 1966244.6 0 1398493.2 0 0 0 2638319.9 2771779.4 2978819.9 0 0 1827535.7 995409.9 0 1907125.6 0 0 0 0 831825.1 0 0 1097998.2 0 0 0 0 0 0 0 0 0 0 3722950 2452745.8 1179461.3 0 0 0 844896.6 0 0 0 2183781.9 0 0 0 1109013.8 816037.8 2798527.7 2028354.8 0 558072.4 2146631.7 0 3805315.8 3079925.2 2922556.3 2589030.7 0 0 1774850 3233687.2 4219167 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3155186.6 1240830.5 0 1049312.1 0 1948072.9 1927727.5 0 1171123.1 0 0 0 1003242.6 0 0 3234436.4 876445 0 0 1306732.5 0 0 0 0 1671318.2 0 1733215.1 2071797.1 0 0 588.9373_60.7 - - - - - 588.9373 60.7 4 589.0003_59.9 1709825.1 0 0 0 1345330.8 1031288.3 0 0 694336.3 3278252.9 0 0 1063994.7 0 0 0 0 0 973069.9 0 620467.9 0 0 0 1335911.5 0 0 0 0 475603.7 1249129.4 0 751417.9 0 909303.8 0 651239.4 0 0 1771372.4 1356648.8 0 2317050.4 930424 0 0 1555589 1985321.9 0 0 0 0 0 0 402364.1 1065975.7 0 1488816.5 0 0 848504.3 0 0 0 0 2605324 1671352.9 0 3102509 1152669.9 0 708083.1 1238820 1434395.9 0 0 0 0 1391949.5 931249.4 1198054.3 630784.8 844201.4 1330487.9 0 0 710315.5 0 1590340.6 1860496.3 0 1378807.4 1115053 658839.5 1430213.7 0 0 0 0 0 0 0 0 0 1025130 0 1102582.7 1450207.9 2157864.4 2072773 0 0 0 0 0 0 328273.8 0 0 1348640.3 0 0 1161539.8 0 1348145.4 0 0 0 0 0 0 1307830.6 1144362.1 909066.2 3257374.2 0 0 0 0 1566863.7 828774.7 497341.5 0 0 2034152.8 0 0 0 0 0 0 0 1217901.6 0 1268832.2 0 1146181.8 0 1748506.2 1864041.2 646280.4 1315884.9 1300280.9 1536192.4 2603311.1 2119018.5 1292702.7 1499632.9 0 0 203765.4 901330.4 0 0 0 0 1336104.9 0 643254.4 0 840927.1 1164046.3 395306.7 2506361 0 1051164.4 0 1345571.2 0 742927.1 2446728.2 355579.8 0 1062678.6 0 0 0 0 0 0 0 0 0 1037426.5 3489803.7 0 0 0 0 1563442.4 1101298.3 0 0 0 1502648.3 0 0 0 2053868.5 639623.8 0 0 0 0 0 0 0 0 0 1518372 0 1516446.5 746684 873306 0 1222826.1 869442.1 0 774681.5 1703764.8 0 0 521282.9 0 0 0 0 589.0003_59.9 - - - - - 589.0003 59.9 4 589.302_28.5 1088868.7 2506982.4 0 0 6459685.6 0 0 0 8905540.4 0 1116390.6 0 0 0 0 0 0 5566395 7248741.8 0 0 0 0 0 0 0 0 7881750.6 2598377.1 644689.8 6841722.1 0 7788549.7 0 0 5721183.4 0 0 0 0 3926936.2 0 0 0 1914582.4 0 0 0 0 0 0 2257726.4 0 0 0 720445.3 6918348 6233245.2 0 0 0 0 1009106.2 0 0 1925995.6 4109635.3 969981.9 0 0 0 0 0 0 0 0 0 0 5191328.2 0 15118591.1 0 0 0 0 3950639.8 0 0 0 0 0 9910562.8 0 0 0 7037103.2 0 0 0 2597494.4 0 0 0 2804910.6 0 0 0 0 0 0 0 2407495.8 0 3809750 0 0 1437928.5 2065032.6 0 0 10165608.6 3061009.9 0 0 0 15088955.4 5246813.2 0 4530007.3 4291384.2 0 3279056.2 0 0 0 0 0 0 0 0 0 3280642 13851424.7 0 0 0 0 0 5678567.9 2989928.6 9009842.1 0 5811661.7 2305610.4 0 0 0 0 0 0 0 0 0 0 2274731 0 0 0 0 0 0 0 0 0 0 7145341 1250160 0 0 0 0 0 0 8460827.8 8702887.3 0 0 0 0 722810.7 0 0 7194614.1 664713 0 0 0 0 0 2694609.7 0 0 4801740.5 0 0 3682584.1 0 0 0 0 0 0 12972232.9 5947228.8 0 0 5239986.3 5809806.9 0 0 0 0 0 0 0 0 0 0 0 0 6121995.7 10870261.5 0 0 0 4632985.6 13781246 0 0 0 0 8084527 754920.1 0 0 906550.2 1903134.9 589.302_28.5 C05795;C19704 D-Urobilin;Dinoflagellate luciferin M+H;M+H Multiple InChIKey=DOKCNDVEPDZOJQ-MBTHVWNTSA-N;NA 589.302 28.5 3;3 589.3788_30.2 0 1818888.9 22261003.9 23254131.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16913801.4 16338522.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15449877 11819695.6 8546819.1 3034772.2 18371543.4 19348867.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21628014.4 22052118.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20429235.5 15872393.6 5647064.8 3645369.7 16857397.2 15050998.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16805260.6 0 0 0 0 0 0 2132311.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19097525 23852908.5 5714226.9 9160920.5 19241955 16040781.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9743672.7 13911199.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30047632.1 23797215.6 5871454.4 8597633.7 21818550.6 19369485.4 0 0 0 0 0 0 0 0 0 3463681.2 0 0 0 2867421.1 0 3019271 0 0 0 0 21539893.4 17724222.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19424602.6 18341422 7178150.1 0 589.3788_30.2 C07069;C09709;C10342;C10462;C13683 Levallorphan;Phytuberin;Embelin;6-Gingerol;(S)-()-6Gingerol;6-Gingerol;Histrionicotoxin 2M+Na;2M+H;2M+H;2M+H;2M+Na Multiple InChIKey=OZYUPQUCAUTOBP-QXAKKESOSA-N;InChIKey=YARAJYKHRCCDLG-UHFFFAOYNA-N;NA;InChIKey=NLDDIKRKFXEWBK-UHFFFAOYSA-N;NA 589.3788 30.2 4;4;4;4;4 589.4451_26 0 0 0 0 2096913.9 14395754.6 7611109.4 5235096.7 8638520.4 14544392.8 6276902 7765928.7 0 1034856.2 7569766.7 2512322.4 0 5372772.5 6902701 4637062.2 4891688.4 5916103.2 6732444.6 0 6305106.5 0 0 3743589.9 7012001.3 4200407.5 0 4394128.9 9201746.1 6440256 1174832.3 4912816 0 6257658.2 11188237 879146.7 5030997.8 10416340.1 10603688.1 2521888.8 17042664.4 15521734.4 2818313.7 16691949 0 0 0 0 0 0 8307563.1 3914459.7 2846995.4 1172064.1 4251265.1 9757394.7 1158860 7174374.4 3185909.1 8553634.9 0 10516721.5 13253738.4 6266953.5 8425054.4 5225464.4 2946192.1 0 13550955.2 2005151.9 0 0 0 16096229 7184344.8 6834511.3 4456025.4 5561490.6 1674983.6 0 14276269.2 11809217.8 12635940.3 736511.7 8895422.8 4189919.5 3080845.9 3770651.1 3257058.1 141340.2 6248103.4 9406408.1 11648758.4 0 0 0 0 0 0 8551554.6 8457411.4 6964508.3 4614853.3 5015665.1 4437176.6 9304975.5 4745423.9 6356490.1 5186303.5 3034806.4 6489129.8 2736200.1 12777210.7 3821222 3268564.7 20215817.2 2555528.2 7882947.6 7700748 0 14778494.5 0 3209741.6 5968459 4147179.2 4888082.5 2419898.1 12066569.9 3340596.2 10498765.6 1600095.2 5083034.2 1296467.5 2189805.3 14874466.5 4253451.9 8455046.6 5763041.5 3381042.5 0 11344544 0 0 0 0 0 0 0 7972825.4 0 6662073.3 4483599.9 3677146.2 5268222.4 5547889.6 4309846.6 4590521.3 11568803 2232062 5640471.9 0 5023649.9 9415143.7 3519392.1 21965510.5 4196984.2 4163342 3768476.1 5104939.2 0 0 0 5075347.3 4607625.9 3494898.9 6107722.4 26031249.4 3628085.5 5007551.2 4114898.5 8306804.2 4023769.6 7372891 4285330 0 6463646.6 7746674.1 3921141.3 10952908.3 7725933.6 8744919.7 5580886 0 0 0 0 0 0 6649320.1 23329097 8522825.8 6200366.2 7255884 4352950.1 5125326.2 3822497.4 7865646.5 10597369.4 8167795.1 4875908.7 0 4096108.5 10125661 3678982.8 4210781.8 9914960 7728135.2 6210185.4 0 0 23348143.7 4288992.4 3522558.4 0 0 4830349 4149112.3 5130116.2 3161303.8 3539329.5 0 4677486.2 5927907.7 0 0 5597123.5 3957479.8 6166366 5265122.5 0 0 0 0 589.4451_26 - - - - - 589.4451 26 4 589.482_26.7 7192289 8147768.9 13094752 12922876.5 3699380.8 0 0 8981941.9 0 0 9278283.2 0 942762.4 0 0 2134294.7 5073827 2030346.7 8252529.8 3419406.3 3052727.5 0 0 11513267.2 2097209.2 10343567.3 10581842.9 2789188.6 0 8308492.9 5186226.5 9231144.7 8962782.1 0 0 6339114 7793261.6 0 1191470.6 2678809 0 0 0 1946356.1 0 0 7210766.4 0 14173609.3 11078715.4 16521318.4 10154903.8 9665572.9 10095605.5 0 0 4104865.6 2845178.8 0 0 2990574.1 5855583.1 2958637.2 0 4560577 0 2763916.9 0 0 0 9340198.6 4494271.1 0 0 10651665.9 12369062.6 2692848.8 0 4892909.3 0 1871866.8 0 0 11057397.6 11094195.9 3176280.8 11805523.4 2081838 1157865.5 3116315.4 3501354.7 3418537 2797559.6 0 7654294.4 5236926.2 13522377.1 14895961 12357814.2 13901205.2 10876786.5 11367596 14791837.8 3332073.4 5960600.3 0 3103667.2 0 4320699.9 8351987.8 2537787.6 6416340 3806444.8 0 10238378.8 4366891.3 14345966.5 8603200.2 3629492.1 6419084.8 3004705.3 11091948 0 12977420.6 0 10545165.1 0 0 6597483.4 5902019.7 1569344.8 0 2223252.7 3702416.2 1308747.4 2312041.2 3700593.1 0 4823790.8 5547986 0 4668400.1 3378620 3499419.5 0 7903436 13203850 16074532.9 10579430.4 11591746.7 7542849.4 9058790.4 0 2930965.8 0 0 0 3132076 0 5244842.7 0 4682126.7 10755544 0 4047937.3 0 0 4735178.4 3197538.2 0 0 0 0 9658476 9978575.5 5241371.8 18034141.3 3452370.9 3663055.7 0 0 0 0 0 0 0 3209008 0 2318387.7 0 3046644.3 0 0 3291119.1 0 0 5357038.5 15599350 11729910.9 12284137.3 9678222.4 11964541.3 0 0 0 0 0 2931644.8 0 7651261.2 0 0 5099191.9 3560227.2 7817089.9 2361594.3 0 1276048.8 0 0 4195343.4 2973738.9 10787938 12419224.6 0 4982099.8 5728300 6866386 5295431.7 0 2136141 0 0 3756880.8 0 2422506.7 0 5620296.6 8322145 4491292 1940750.6 6993526.2 3605509.8 13326349 13331855.7 16166274.8 6644163.3 589.482_26.7 C15330 3beta-Fluoro-5alpha-androstan-17beta-ol 2M+H Unique NA 589.482 26.7 4 590.3204_40 8498238.1 0 8709947.3 5985733.2 3679501 6293268.1 3519608.7 12895186.6 4027992.5 12290042.8 2041008.6 9744459.8 13467221.2 4231254.2 9098550.2 11999684.4 2366435.7 4492907.4 13656964 13342554.1 5460233.1 8246593.1 877876.2 7629927.8 3818473.2 4980694.7 8125508.7 0 9692159.5 0 3965454.4 6814217.9 2784966.3 1821163.6 11888353.3 2162123.3 5768997.1 4614131.3 3327695.2 17148663.9 4399554.1 1384458.8 4121489.9 6798890.3 12208212.2 6152625.5 12280412.3 638041.1 6344286.4 5564930.1 5105562.1 0 4850109.2 7423430.5 21835726.9 12377049.2 6577654.9 4679504.3 4061922.2 5941334.1 5392594.2 3589132.2 5401024.9 16727232.6 4188233.6 4516763.9 3844236.2 3260845.5 4623702.4 11892911.6 1566084 4011480.7 2724451.4 7530578.7 3512555.2 6797581.8 4923707.6 6875364.8 4679840.5 11921470.7 3886112.6 9695812.7 13535087 2023964.4 6270793.7 14982103.1 6381933.6 9124946.3 8041198.6 6717646.8 4835607.7 4631076.1 5456984.5 4240162.4 3901119 3580025 8661202.5 4968280.5 4997008.3 3162797.5 4488662.1 4932834.7 5290090.2 7477793.2 6375988.3 6569484.6 5564110.5 6036942.3 4462363.2 5802675.6 6604131.2 7445144.5 7947963.5 7388749.7 6170535.1 6201139.1 8813992.4 5305869.7 6311159.2 4882317.2 4663539.8 6734343.9 5426517.7 5316375.1 8487055.2 7096510.1 12534934.5 3859586.4 5286625 6189856.2 3365491.9 6418142.2 5339281.9 7931618 3923052.5 4831597.7 4993795.4 36641166.6 4725511.5 4433158.2 6864774.5 7366505 5948690.6 5646335.4 5932610.9 8151424.9 6336881 9067286.8 4680247.3 1026323.1 6258052.4 1717139.5 5127714.9 10532253.3 4875708 5368598.6 6724210.7 3562734.5 4019046.8 5691937.8 2748152.2 0 1193021.4 0 17467427.8 7557320.4 4123167.4 6378671.3 6514723.2 4524330.4 2427647.1 14087988.3 1470795.6 4261558.8 2336005.3 7699509.4 4182391.5 7460000.6 10408072.1 9271520.1 4850772.4 5867112.7 3964137.6 6417637.3 6287407.2 7346872 8127208.6 17652133.4 5965546.2 3279455.6 4161314.5 6722388.6 17758645 6960147.1 7315343.8 6839245.3 9413820.1 14169549.7 2666559.9 1999300.9 4952827.6 3648990.9 14790026.5 2807508.2 15473152.1 13976025.8 4182383.6 6645835.5 7127518 3694137.3 1797908.1 1595836.3 8237772.8 0 2209522.6 9547509.4 5042910.6 3578980.7 12005373.8 15635612.3 5919696.5 4916217.5 5913991.5 5251113.4 12960187.1 3132749.9 5483481.2 1329360.1 6472627.5 8604265.6 7330877 6062476.3 12988443.4 6494357.1 0 6268044.7 9656955.1 0 4584612.4 4166979 2980367.8 2148080.5 6731813 4109250.9 3168562.9 12448333.8 6736087.9 590.3204_40 C12154;C13450;C13451 Epothilone B;Patupilone;Trichomycin A;Trichomycin B M+2ACN+H;M+2ACN+2H;M+2ACN+2H Multiple NA;NA;NA 590.3204 40 4;4;4 590.3831_31.7 0 0 4815956.5 2811168.3 0 896136.7 0 0 0 0 0 2642631.1 0 0 4235915.1 0 0 0 0 0 0 0 0 1030740.9 4419111.4 2242014.9 3591528.1 2302528.8 0 0 0 0 2766816.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7033216.7 0 0 3672712.4 2789024.4 0 0 0 0 977657.6 0 0 0 0 4981628.3 0 0 0 0 4946481.7 0 0 0 1661865.7 0 2134577.1 2352081.9 0 0 0 0 2763634.6 816618.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1813115.5 5586041.2 0 0 1349025.9 2080024.8 2041349.8 0 0 2785423.5 0 0 0 0 5556555.1 0 0 0 0 4461819.6 0 0 0 0 0 0 2007871.1 0 0 0 0 0 0 0 0 0 5670066.4 0 0 0 0 0 0 0 0 0 0 0 0 2484493.5 3043115.7 0 0 0 2613337.8 3946463.1 0 0 0 0 0 0 0 1858882.9 0 328489.3 0 0 0 0 0 0 0 0 0 2091189.9 3989771.9 1979950.4 6039323.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5570634.5 4108774.1 0 0 1611820.7 2306815.6 0 0 0 0 0 0 0 2495062.7 0 2335895.5 0 0 0 0 0 0 0 0 0 0 2473106.5 1902701.1 2200151.9 0 0 0 0 4809392.3 3194400.2 5420517.4 0 0 0 0 2370833.3 0 0 0 0 0 0 4868654.7 1497701.7 0 0 590.3831_31.7 C20532 2021-Diprenylterpendole I M+H Unique NA 590.3831 31.7 3 590.3904_19.7 0 203704.9 0 0 0 0 0 975411.4 0 1810220.2 1093231.7 0 528518.5 2803306.4 0 130586.8 653435.7 3235774.4 553687.7 0 0 0 0 180184 148147.1 0 0 135921 475565.2 498914.4 267880.8 0 716004.3 3436392.8 143269.4 1767393.4 1998167.3 0 1342268.4 120764.1 0 3437610.9 0 2621313 4671281.6 0 2588753.6 0 2333653.7 0 0 0 0 0 0 80781 2416001.1 1441814.1 59010.3 1501350.5 1567192.5 1767515.3 142769.8 1810510.6 2464763.5 0 0 0 2851038.1 3363707.4 435442.9 2795735.8 2440201.5 62000.9 0 0 0 0 0 0 4790.7 1618.8 0 291226.4 0 0 0 0 0 0 1010801.4 243742.5 33136 1121853.9 0 0 0 0 0 0 0 4150882.9 0 0 393731.6 2612539.9 55099.7 0 3233867 0 857223.1 1719652.7 0 153570.2 483041.8 331645.2 1064217.6 1453912 0 0 0 1960189.9 0 0 0 2195489.1 0 2660526.3 1764439.7 0 1098988.1 0 1139783.5 2087604.3 855970.7 1607779.7 1600959.7 233333.8 30294.3 0 0 0 2997675.1 0 2059491.4 3369088.2 0 0 0 84584.7 0 0 0 883335.9 0 341950.3 1113161.2 1469017.3 397678.9 821639.6 0 0 665351.5 4713797.8 109327.7 1022805.4 3248211.8 72162.1 0 1594633.2 662979.7 133702.7 1232971.4 2306799.6 0 0 0 2766967.3 0 0 0 3911614.8 1179160.1 67563.5 1916533.6 1293493.1 0 0 4049692.4 1980739.2 0 85958.3 0 1730458.3 1422286.7 85587.8 3293801 0 79517.3 1877305 2137543.2 0 0 0 0 0 2133515.8 4698544.6 0 486024.1 0 0 0 0 0 0 0 0 0 0 3203797.4 0 0 0 0 0 0 0 251751.8 0 254657.4 0 0 258052.8 236225.2 0 412809.7 1840093.7 250317.2 0 0 0 234518.5 0 0 1002198 0 590.3904_19.7 C19898 Manzamine A;Keramamine A M+ACN+H Unique NA 590.3904 19.7 4 590.4261_25.6 10267138.1 0 0 0 3836359.7 0 0 3465367.9 0 0 0 0 1476618 0 0 2159455.1 0 0 0 1922463.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3315464.8 0 1119463.4 3556574.8 4567575.2 0 0 1318206.8 0 0 0 0 0 0 0 0 0 0 0 0 0 430586.4 0 0 0 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1677138.4 930541.2 0 0 976922.5 0 0 988077.8 1180308 1085521 4263530.8 2038434 1007432.9 4124046.3 0 3123255.1 0 5551386.8 0 1067931.9 0 3034188.7 0 2786032.4 0 0 0 2543929.1 0 0 0 3375858.4 0 2472719.8 2435780.4 3136740.5 3348841.8 2819957.2 1863838 0 0 0 1378539.3 696330.7 0 0 0 3627490.2 2217688.7 3417903.2 0 0 0 4236552.2 2816652 0 1230666.7 1646438.3 3460635 0 0 0 1717497 0 2920375.3 0 0 0 2028128.6 1732028.1 1680749.6 3378376.7 0 0 4786140.9 729145.4 590.9515_68.5 - - - - - 590.9515 68.5 4 591.3194_31.9 18708330 17858385 12250803.8 15064471.8 26613147.6 0 12694786.7 9626617.3 9133635.7 8779350.5 0 0 3705745.7 0 9347375.7 4736955.7 1125095.8 21909418.4 27593809 1276060.4 0 5729055.9 6604081.9 525791.9 0 11961375.6 12070961.8 33494976.3 18084122 0 2645123.4 0 21965835.7 0 3266023.1 19467975.4 4340628.8 0 0 4557778 4247903.3 0 3281404.3 3804557.4 16967844.2 0 12243504.7 0 10476706.1 13384869.3 10872526.5 10211787.6 9923616.1 9671209 12091031.9 13213643.6 33931215.5 29063042.1 0 2439920.6 0 0 16607311.3 12790537.5 0 8695970.2 15183976.7 12274141.4 0 3909902.4 0 0 0 0 8093528.6 10108606.2 0 0 12826827.6 4009843.6 41081203.3 5191278.7 4318464.1 0 8370723.2 13476403.7 0 0 3112809.3 0 0 25960012.1 0 0 2979640.3 15246927.7 3896574.4 6629191.1 6000497.1 11327060.3 7527162.1 10078884 9205438 8090516.1 13764858.2 14120335.9 12973367.8 12254557.9 2584318.1 8139489.8 16110970.9 25601663.4 9893175.8 11992980 0 8251034.6 12614283.6 2188543.7 0 1164588 32153628.7 0 0 3335158.3 17583368.1 7000757 23322254.1 0 0 11900225.1 0 13272821.5 867244.7 34293772.6 0 6489580.6 4515886.1 0 7186099.7 4346569.9 2878724.7 4512487.6 25490898 4482314.2 2965929 13766452.1 10148459 13570941.7 18992056 8684722.5 12276033.8 1161541.3 32975224.4 12610806.4 0 0 0 8657149.1 0 7996643.3 0 0 4246468.9 0 15522067.8 0 0 1886386.2 9775956.4 0 0 0 0 11925948.9 0 12132458.4 7139668.5 8088226.2 9560819.1 4990878.6 0 9227253.9 9007643.6 19607274.4 27446923.6 0 11434102.3 4433055 12844557.4 6781067 0 0 39963484.7 27900447.1 7654174.2 0 0 3561543.7 9417277.2 10242127.3 8705286.2 8624347.1 13385795.9 0 14810041.2 17127794.7 13390002.1 5780586.2 0 4440698.8 0 0 23800863.8 19944086.6 0 11515317.1 5761971.5 37977051 5206037.9 13789806.7 8162541.8 0 11084770.9 9845772.2 0 12511565.5 0 0 7291329.3 0 44070017.4 5261625.8 5181177.4 3724353.3 0 3316912.5 17629871.9 0 4608665.8 0 0 21990940.4 4813531.6 5354593 4692499.6 6607946.1 12512055 591.3194_31.9 C05791;C05794 D-Urobilinogen;Urobilin;I-Urobilin M+H;M+H Multiple InChIKey=KSQFFJKKJAEKTB-UHFFFAOYSA-N;InChIKey=KDCCOOGTVSRCHX-MBTHVWNTSA-N 591.3194 31.9 3;3 591.3511_38.2 0 0 2331555.5 0 0 4600090.3 6077792.9 6859108 7944975.7 8916136.5 0 3780323.6 3382984.6 5807666.2 5672919.6 4695106.1 3149813.1 5492423.3 16348460.5 5248873.8 4177991.5 13846743.9 4574604.2 4753313.7 5473546.6 0 5434022.8 15402725.8 12474886.5 4457417.3 3237971.5 4887012.7 6281710.6 4333623 0 18924616.4 0 6371620.4 6171584.7 3093668.9 4962458.9 5392010.5 4953662.6 2983266.1 8710798.3 6199068.4 0 5541171.6 6789364.8 0 0 0 10755317.1 8584874.4 4129092.9 10382226.3 0 10798168.5 1483788.9 2688348.9 8533132.1 12238176.6 8604521 0 13430632.8 3366979.3 0 0 728190.8 1929593.8 8971788.6 4244325.6 3806558.5 4173858.7 7960191.2 0 3556413.9 7248740.5 10812432.5 0 8858978.6 0 0 256952.8 11010823.5 8099840.5 6571378.6 5062893.7 3085419.1 4532426 4522116 0 6554265.2 1801358.9 7675694.4 9334200.1 871132.9 0 8033027.2 0 0 9340050.4 0 5648247.9 10244422.2 8846594 8219645.9 7102478.4 7239022.3 5676038.3 10187895.5 0 10618617.7 11247718.9 8737232.6 7869592.3 0 1556144.3 5922288.4 0 0 2931149.1 9837290.9 5004120.8 0 3436203.1 0 9541380.6 8160824.5 0 5290851.8 4260838.5 3838423.7 0 5955062.1 2332493.6 5341853.9 0 4198758.9 6364454.2 0 6797132.4 5017963.5 3358571.2 0 6406608.3 0 0 0 0 4180408.1 3835697.6 0 0 5696895.5 7786592.7 6527535.8 4783358.9 3941232.3 1224150 5177126.7 8514997.6 7964898.1 10013959.5 3809343.1 1928088.4 3882525.7 3084183.9 5523265.2 5187442 5089480 12499697.8 19787265.7 9401509.4 0 0 7682104 4988320.3 5863742.3 1709794.2 4678198.3 2040350.2 6134595 9117421.8 3436295.1 6483575.6 8011256.7 6385727 0 3336210.2 12904510.1 3912953.5 0 0 9327127 2440219.8 0 0 0 0 0 0 7835781.1 8189368.5 0 6037197.3 3070927.2 0 9895566.8 4366043.4 4537011.8 11663339.2 12240646.6 9954698 10596267.1 0 9357714.2 0 1035880.7 0 0 4221278.6 0 0 4353524.2 9927933 7176658.5 1034961.6 1416593.9 8904360 0 3047982.5 5401245.6 3076706 0 3549199.3 14912448.1 6288277.2 3030830 3168443.5 1977640.9 0 3421765.4 5782499.3 7204559.8 3496598.9 0 591.3511_38.2 C09078 Cotylenin F M+H-2H2O Unique NA 591.3511 38.2 4 591.4617_25.9 8767166.2 0 0 0 8340197.4 55943818.8 26562642 21406179.5 37061086.6 56537148.5 16271015.6 30298343.6 0 0 19765565.8 10318949.3 3145510.2 14108866.3 18357477.8 16855674.5 23081615.3 23743743.3 21936259.7 5860349.4 13887858.1 0 0 15645087 23337332.4 12464241.8 9732533.4 22703068.6 31017889.9 17358226.5 1066513.4 21205836.3 8881186.7 17366558.2 37623636.5 3041320.9 15705238.5 36943203.4 29608128 9603178.2 44056283.2 51523402.8 16481433.2 35239027.4 0 0 0 0 0 0 17805846.1 9755053.3 6806147.4 7263419.5 17076165.9 34528786.8 3747165.8 18504417.8 12168003.4 18115579.5 4163396.7 26481795.8 60317805.3 13439371.2 31519989.8 12675475.1 17355087.9 6377641 36408022.4 6015438.4 0 0 0 43390947.5 23486747.1 23212298.6 12024537.6 17063118 9513087.6 19814265.7 41664808.6 51732335.6 41205559.6 4590047.3 35145727.8 6101493.6 9490470.3 13030240.4 10368495.7 6876564.3 23712137.3 26055434.4 41440550.3 0 0 0 0 0 0 22697168.2 21871638 8890616.5 12962777.3 8814529.5 20418876.4 32016186.9 13285972.1 23807462.6 18818682.3 9338445.1 27132003.2 9661436 38706460 15429077.7 10630828.2 65319879.2 11324538.3 23470768.7 24639616.1 0 28126471.9 7950427.7 14801657.2 13360844.9 14634410.7 20271282.3 2542766.5 43264289.4 9688740.4 35266178 5494458.1 19544453.4 6812954.3 0 48972508.2 14787283 30938042.6 21665518.1 11381250.6 1457839.9 41902169.4 10217124.8 0 0 0 0 11425380.7 0 26518657.8 7004540.6 26272612.6 11430179.2 9471815.3 16112379.5 14842177 11504204.7 16859332.8 34246360.8 11196023 18967935.2 7678384.6 18666108.7 36671874.6 13597465.4 68778577.9 7407949.4 14827306.1 14402034.2 16384553.4 0 0 9255038.9 19472668.8 11387681.1 15751960.6 24918860.5 81865221.4 12617837.5 14749832.6 13281713.8 25839273.8 11843793.8 23841795.6 16079153.8 5364974.1 19211802.1 26196082.6 8978019.8 34225555.1 27092347.4 28663539.9 18918504.3 0 0 0 0 0 0 20801343.5 76717479.5 26567477 17106433.1 18473074.8 14976471.3 18600149.9 10916470.9 28830810.2 38876563.7 31082773.4 14860415.1 12935922.3 14565105.1 34833951.5 9716535.4 9626564.1 33145981.1 25240697.1 21634173.6 0 0 74377125 17167307.3 9293092.2 10501876.2 14137420.7 15121769.4 11437343.5 14902282.5 8386164.4 11111796 0 15435715.9 17209595.1 15025680.3 10169666.9 18031499.5 12234136.8 20952875.2 17024282.6 0 0 0 12705664.3 591.4617_25.9 - - - - - 591.4617 25.9 4 591.498_27.5 11882571.6 28441371.6 35950261.7 33194741.2 10049656.7 0 4236841.6 21986917.2 0 0 17187991.4 0 7639718.6 2189219.1 4571984.4 10632560.2 11734010.7 6004372.6 16021818.5 12435659.4 7376170.2 0 3092578.6 12405499.5 8479348 32728778.7 32116493.3 7723952.7 0 20579340.3 12335587.9 18655074.3 15203238.7 6400610.8 0 14962263.2 13297914.1 4137625.6 4193681.1 9931909.9 3512261.6 0 6116779.7 12900578 3075888.5 2493254.5 14593257.6 6970635.4 34748180 37679899.4 44674183.9 26789690.6 29199560.5 32373807.1 6275444.8 6467400.7 6416803.5 5450079.4 0 0 4048983.5 11290678.2 6221526.3 0 5800569.1 0 0 5429834.3 0 9107440.4 15784662.4 13430278.2 3011564.6 0 34506765.7 34989811.3 8091702.9 0 12074063 5143738.6 5455059.3 3523163.8 0 12460231 11562532.6 0 15120047.7 4505149.8 0 11009533.2 3665135.5 5624025.4 5081342.5 0 13784421.1 11138779.6 23588838.3 36404504 32633408.5 39044631.9 36334803.7 36390809.3 42680877.2 5708734.9 8798455.8 10858804.7 8660101.8 7521920.1 16398575.9 12141392.9 6565793.2 8428688.1 6901501.7 6126094.4 13533306.2 5532518.3 18405627.4 15691364.4 7125012.2 5236605.6 7618764.9 15667789.6 4127884.1 39931752.5 9416959.6 25372509.8 0 5316020.1 12634083.1 15770575 5479578.4 7482693.9 5728370.3 0 3120475.9 5063457.9 10087328.5 0 4966550.5 17905039.8 0 8045081.7 8829120.8 7854828.6 3399620 17993959.3 28724917.7 30029114.9 34183661.7 38078048.1 23887243.6 30131248.9 0 6007010.8 0 4651117.2 6924105.6 9842364.6 9463827.4 10006195.2 4933733 8681030.5 13566183.9 8435364.1 7569840.7 0 9001409.2 10209130.8 8642293.1 6745058.8 6599668.6 4545377.4 5249052.2 34790069.3 39608356.1 9332423.6 17578496.8 9203970.7 11118151.3 0 0 0 10032241.9 7821606.9 12913090.7 5992315.3 10106982.5 0 8629722.7 6691929 7790805.4 5423733.8 13777117 12875394.7 8248657.7 6582581.8 25988929.7 34102640.3 50393323.7 32490885.7 33923974.5 32054273.1 6794470.1 0 7097362.6 4649684.9 7647371.3 7469860.8 0 9781350 4933581.4 0 7519954.7 8463370.1 19662850.2 5744989.9 0 6756998 3991866.6 6739369.5 11593957.9 0 32548265 30832196.1 0 8947718.6 10994663.4 16381416.3 7729255.4 0 7557865.6 4207798.2 5912251.4 8022998.2 0 8939743.6 5509554.6 13375716.1 14077337.1 11621087.8 6123989.5 12115648.7 8410654.7 33753723.7 30781623.1 47959338.8 13865132.6 591.498_27.5 - - - - - 591.498 27.5 4 592.2107_48.5 0 2248314.9 940208 0 0 0 2493454.3 0 0 0 5091026.9 0 0 0 0 0 0 0 0 0 0 2335315.3 1860222.2 0 0 0 0 0 0 137130.8 0 0 5041685.4 0 0 0 0 0 9898761.9 0 0 0 0 0 2405610.4 0 0 0 4580114.9 4428667.6 0 1531945.8 2376577.3 0 0 0 0 0 0 0 0 3454478.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2088711.1 0 0 0 0 3650927 0 3210490.6 1819950.8 0 0 1972506 0 0 0 0 0 441089.8 0 0 0 1334227.1 3515128.5 4498356.7 2022862.1 3413147.7 5295641.2 0 5571454.3 1223233.6 0 0 0 0 0 6215150.4 0 0 0 2216096.4 0 2737783.2 5178541.4 1811224.3 5589995 0 3752033 4185357.3 3154698.6 0 0 1754050.2 1828759.8 0 4928496.8 2142741.4 0 0 2515325.5 3579211.1 2178198.6 0 2802380.3 2044383.2 1102994.1 0 0 0 0 0 6129791.8 0 0 0 0 1635887.4 35326517.6 0 1845039.8 0 0 0 0 0 0 0 0 0 0 0 0 0 1547008.3 1926827.6 0 2346840.1 0 0 2302058.5 0 0 0 0 0 0 3877734.3 0 0 3144706.8 0 0 1892273.4 0 0 0 2779240.6 19868542.1 1567878.9 0 0 0 0 1896259.5 1063522.7 0 7874841.3 349171.1 0 0 2225226 0 0 0 0 7914584.8 0 0 0 0 0 0 0 4780083.9 0 0 0 0 1821588.9 0 9351733.3 3377476.3 557157.2 2656065.7 5378.9 1197692 1989284 2313574 0 0 0 0 0 0 0 4692955.4 0 0 0 0 0 0 592.2107_48.5 C09937;C12476;C18634 Celapanine;Decarbamoylnovobiocin;Aclacinomycin T;Rhodosaminyl-aklavinone M+Na;M+Na;M+Na Multiple NA;NA;NA 592.2107 48.5 4;4;4 592.321_31.2 3358370.3 3336626.2 4813985.8 0 8646583.1 0 2748139.7 0 8638431.2 0 3804158.8 0 0 0 0 0 0 5771423.2 8223935.8 0 0 0 3078284.1 0 0 0 0 12137455.7 18005856.7 3147636 0 0 9640609.4 0 0 8534079.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4980217.4 1922832.4 6875354.9 9486873.2 0 7359138.6 13144371.2 14549550.5 0 0 0 0 5927210 0 0 4470924.2 4650665 5493963.5 0 0 0 0 0 0 0 3588363.7 0 0 7969707.2 0 15512733.6 0 0 0 0 3334754.6 0 4088852.8 0 0 0 14025220.8 0 0 0 5701014.1 0 0 0 4655449.6 1283089.5 0 0 6925946.1 0 0 0 0 0 0 0 4278491.3 7125922.6 5548164.1 0 0 0 0 0 0 8254558 0 0 0 0 0 0 0 0 0 0 0 0 10453195.7 0 0 0 0 0 0 0 0 13010148.8 0 0 5745347.5 0 0 5477375.6 2620233 0 0 13506421.6 6186476.7 0 0 0 0 0 0 0 0 0 0 7729410.7 0 0 0 0 0 0 0 0 0 0 4534881.7 0 4897060.9 0 0 0 0 0 5581979.3 12443823.3 0 0 0 3449463.6 0 0 0 13088115 12875195.1 0 4400775.9 0 0 3489820.1 4104356.8 0 0 6265531.4 0 0 7988187.8 0 0 0 0 0 0 8714531.1 8297987.4 0 0 0 16902674.1 0 0 0 0 6365324.9 0 0 0 0 0 0 0 15991547.3 4147512 0 0 0 0 7037537.2 0 0 0 0 5662970 0 0 0 1775801.6 6059476.8 592.321_31.2 C07956 Fluphenazine depot;Fluphenazine decanoate;Prolixin decanoate M+H Unique NA 592.321 31.2 3 592.3379_39.4 3933356.5 1297830.9 6810530.7 6775629.6 0 0 2020140.2 5484664 3058152.5 0 0 5980772.5 3313322.6 3029206.3 0 1167061.3 1377325.4 4553367.1 0 2191337.4 255438.4 0 4522723.7 3437762.6 6640477.9 6123694 4957831.6 0 0 0 801358.6 2340996.4 0 1897832.8 7967920.2 0 2168654 2998965.4 2304126.9 2770238.1 3415535.8 2455636.9 0 1156971.5 4727353.9 1414308.9 2874053.1 2759635.5 4027136.7 4523048.6 7797698.1 0 7194469.3 6248951.5 6246617.8 0 0 0 0 2753337.9 5664366 2320141 0 5535216.4 6119581.7 1204415.8 0 0 0 0 1310416.8 1279725.9 6333836 0 5460876.9 0 2478229.9 2490360.5 0 3940730.7 0 0 4805119.2 0 5416148 3399985.2 0 2632886.9 2106018.1 0 0 0 1567458.7 0 2615623.8 0 2590212.3 3874377 1415305.7 0 0 2963706.5 4615925.2 5225620.7 7134409.6 3727293.4 3443377.7 3881708.8 1147532 2353535 7748340.4 5354834.7 0 7581385.2 3114203.4 3469268.9 3676232.4 1932144.9 2214087.9 2072728.5 0 3203918.4 0 2288763.6 0 3712339.8 4908024.3 0 905835.1 3228998.7 0 2551152.6 1375341.2 10298731.4 0 1545261.6 2451297.5 0 2430466.4 2110513.3 2431334.4 2958004.3 0 0 3051966.4 0 2836234.9 7587341.5 0 0 9968890.1 0 0 0 2177923.4 3126809 0 2636734 1996868.7 2742142.6 0 0 0 2339141.1 0 2469834.8 1750620.1 3229822.9 3171703.8 0 0 3638284 0 0 0 0 0 3991162.8 3667915.9 2573943.5 3551703 2889672.4 2499687 0 0 0 5608266 3576226.7 0 3485743.3 10508961.2 0 0 0 0 0 3194189.8 0 0 0 5213036.6 2730025.3 0 0 0 6387712 1885883.2 0 3478739.4 3339076.4 2159198.3 0 0 0 1828173.2 0 3798746.4 0 1842293.2 0 2586557.6 3171610.9 0 6103737.6 2824474.9 4252629.6 5441743.9 1462004.4 2130405.6 5202406.5 0 0 3172630.1 0 0 0 0 3007320.1 2001400.4 2099093.4 11980053.3 0 5216545.8 1449576.5 3816941.8 0 0 592.3379_39.4 C07814;C08307;C09852;C09855;C10862;C12234;C13682 Homatropine;Hordatine A;Annotine;Annotinine;Norhyoscyamine;Epinorlycoramine;Dihydro-beta-erythroidine 2M+ACN+H;M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H Multiple NA;InChIKey=FCINNGNGQHGDFW-YHYXMXQVSA-N;NA;NA;NA;NA;NA 592.3379 39.4 4;4;4;4;4;4;4 592.4661_30.9 8937457.9 4142790.4 0 3665919.4 8857111.8 17184442 8077965.9 6451030.5 13749277.7 22876913.6 17265061.2 18628847.3 2697450.8 4794719.7 8630118.3 14842946.8 11545604.7 13107851.2 7314851 25412741.8 7757000.5 23586445.7 9495259.5 12842035.1 8009841.5 12573066.8 5447628.4 3584897.8 12901922.3 20545199.4 11717204.1 9970814.3 28562715 9486970.1 11241580.9 23580906.4 15829674.1 9500732.4 12220598.1 9585991.3 19798975.5 16559451.9 10296858.7 16348524.8 17636422.1 20067749.2 15636620.6 11512781.4 5448490.1 0 5197836.3 6099491.3 2496348.1 3036011.7 5486620.5 0 15124947.1 11255843.3 16131425 16088293.1 12458286.2 6229309.2 10698644.4 11307374.8 11208949.8 18293559.2 25862946.3 17084593.9 11690559.2 20346578.9 7431289.3 8594321 16270515.4 13772858.4 3683890.2 4638856.4 2358429.4 19534812.7 14078350.1 10072728.7 22519056.6 0 18733725.8 11573954.8 20603249 9993029.2 27044199 12091136.6 22462569 16994756.2 10810543.2 17290282.3 13400653.7 4573433.2 9565339.7 8115723 14814525.1 3588501.1 4773816.4 3230338.7 1753209.4 4956240.3 19799433.4 11232896.3 20375834 22870814.1 4795298.7 5938396.2 10772975.2 11604989.8 6832872.3 5574473.6 8677549.7 0 15734662.8 12036370.9 13175817.4 10091553.6 17092741.8 21063183.9 19391134.9 15038735.4 10398181.1 3360167.5 23599630.5 18361494.7 2660113.3 5161999.2 8782027.5 13441534 11673964 17962802.8 9231644.8 7693880.4 14735138.3 15667353.5 6434716 1927670.9 19028349.8 10116851 12703767.4 19494061.5 22673932.1 9684609.9 15838768 22009489.3 5110171.3 3125592.9 16748950.1 5298834.4 8288632.1 6956681 7568237.8 5575897.8 0 12222697.7 11595399 12105832.2 9049683.1 18434432.7 15137024.7 18695848.1 15303256.6 11571180.5 13520096.2 12499858 14060672.1 15556064.1 31393434.8 10136061.5 6456495.7 6944332.1 15620765.7 5016296.3 6905937.9 15974391.4 14787643.2 8280990.8 13854481.7 0 38242923.2 18864763.5 10448579.9 13425448.9 10735647.6 4310110.7 18652095.5 0 7761610.6 10911329.9 13469660 0 12967730.1 10757809.6 12916383.1 0 4002974.8 4568762.8 6462932.9 5415211.9 7039808.1 6416973 12609552.7 29769898.4 10364648.7 8487027.8 9863668 16744961.8 9178471.1 12342218.9 15307572.7 19233073.1 26254201.4 15978456.9 5132879.2 6884449.7 16148274.1 0 7226149.6 16930029.2 16571970.1 8920527.1 4969615.6 8486585.5 33549170.5 0 12891572 0 9465963.1 19938182.9 10076330.1 19648767.7 10686801 9745724.5 1840376.4 8431290.2 11891011.2 6464185.9 16336747.1 12545066.5 16147091 12760230.2 7837326.3 6519206.8 5443475.4 7719670.8 9743933.9 592.4661_30.9 - - - - - 592.4661 30.9 4 592.4925_27.1 21107832.1 18240015 13415308.2 14996810.3 20631227.3 81450935 77956607.8 55755117.6 56654130.5 73870237.3 23961644.4 57886391.3 11957263.1 16550761.4 39109103.5 36272212.3 21058836.2 22743577.6 29843396.9 25622000.4 36800453 35718057.9 70574833.6 21555200.8 33293280.9 18871732.5 26219060 25752284.5 33880217 21407369.5 19159562.8 57395007.2 51674516.6 33708007.5 13721793.4 34648315.3 24164628.7 33072746.5 29742237.6 14972019.5 37717732.4 70291801.8 48373318.6 21497399.7 69642686.6 83940166.4 47573668.9 30062393.5 10206827.6 27663376.1 16210245.6 17811371.5 21347665.7 22332054.2 25390839 38771089 25775683.2 23932671.4 33723290.2 30157851.3 20360749.6 29793622.2 39271958.8 26050123.8 17144825.8 34334158 97601337.8 27824437.9 41731365.3 18948018.5 25451014.2 20243638.7 59271877.8 22927280.1 33135083.3 29114531.8 13805820.6 69393591.9 54757603.9 36318777.1 38978581.8 32198897.3 22254922.7 28166727.5 81097148.7 91399009.5 75088756.1 22345160.9 29325215.4 19296731.5 27704688.8 34351717.6 21914384.5 22948190.2 31778577.1 55659372.6 81085836.4 21232449.1 0 22459782.8 32964330.7 19058095.9 0 61528510.6 24765167.1 21253613.7 20772621 19098577.5 26929771.6 61208432.1 25515379.7 36486073.5 29754697.2 43535695.5 38926928.1 25289270.3 66493237.1 21603137.4 25864833.8 75503195.2 22668945.2 20456987.9 47701355.9 22381603.9 57871892.7 14273297.2 43173272.2 33277512.3 27298001.9 48074037.7 17843317.4 82009459.7 31880683.4 42529118.4 14126553.4 49729122.9 14811069 0 58824939.9 27266460.8 62332313 39161536.1 19197835.1 15948939.5 80444603.1 17311880.7 21580515.1 36446436.3 20173699.8 15224382.6 21814884.5 17139874.3 40283360.5 10191179.3 45480493.6 20578938.2 19306119.6 15564925.5 15213557.6 22193945.9 36424207.8 82715718.7 19947982.5 39735400 16049249.9 37239133.7 66759808.9 33754573.4 71094438.6 16807848.1 34384505.9 47539904 33564647.9 29927895.7 0 13452811.2 27311927.4 22740724.8 30547628.9 41708275.6 87363557.7 30228771.4 24679564.6 27320448.4 57043680.7 18178437.5 44078517.2 48633713 16255529.5 27360302 73244259.4 14726167.1 60973982.4 68086986.6 46124257.9 38406447.5 31295666.5 0 15241292.4 13361076.3 17343803 17140974 41924174.3 103020222.4 51849335.5 40245464.7 32600359.6 34980708.7 38376740.1 25147754.8 38423375.6 45063961.3 62298079.2 31556066.7 28554558.7 31476280.1 73219334.2 22822573.2 19626793.1 56446453.3 48398171.6 35894715.1 22199377.5 14456354.1 109451206.9 37442472.3 16896457.9 27627629.1 30377029.9 27925242 27027248.8 26561812.1 17578895.7 25717448.7 0 34343897.5 43400931.8 32752835.5 30461705.5 42454371.3 22120510.4 52358373.2 35527215.4 15999676.3 0 13577872.2 20427830 592.4925_27.1 - - - - - 592.4925 27.1 4 592.7671_58.5 0 1336904.7 2253199.6 392992.7 128215.6 34199.1 849809.7 886386.1 271464.9 615806.7 0 541912.8 2468631.8 6431.5 397609.9 0 0 443407 0 1682.6 25341.1 583082.5 0 536827.1 472248.8 1098737.5 1560900.5 399120.8 5827410.1 2235315.4 2021161.6 98436.2 167508.9 330227.4 757295.5 0 1129078.2 13402.4 35712.7 197488.5 0 0 2134278.5 231599.1 285591.4 502036.5 664560.3 769313.6 192078.4 265149.2 677038.9 1579405.3 1493003.6 1057422.5 1460257.6 93368.3 791325.9 145135 0 0 0 810567.6 0 0 0 715630.8 332968.1 702306.1 1579756.7 0 0 568437 12239.3 998655 1532228 2141547.6 374209.3 0 269266.1 2269508 0 2045874.9 144009 0 0 73450.3 83732.1 0 125173.6 5324.4 1097424.7 0 1706932.4 2624819.4 515187 878755.6 1538794.3 502462 346319.2 356592.6 498277.6 517007.4 1204614.1 0 0 157386.6 0 411662.9 120935.1 307394.1 1214161.1 237535.2 364261.4 0 1069805.2 1034545.4 425124.6 4750738.3 977774 900558.8 264279.7 1078131.6 170483.6 561264.5 994012.3 102007.3 0 0 0 0 0 368962.3 663127.7 0 1837467.5 3487434.7 206655.6 0 749079.9 264663.3 1022751.1 28959 157414.9 609265.1 0 0 1161843.1 1907933.8 653542.2 1868586.8 2388381.1 45940 230260.1 0 83231.9 0 257991.8 0 671380.1 1714684.5 224818.1 300145.9 0 695594.2 102103.3 34526.9 590920.3 879858.5 0 0 0 0 38990 1618248.9 995347.9 2575155.8 182840.9 980618.4 0 1980743.6 156868.9 110506.4 608145.9 564717.8 987867.9 753031.5 0 630786.9 4166501.8 537517.4 564517.3 1041668.9 64814 984105.4 0 0 929913.2 829206.3 1397664.1 464836.1 415337.6 488303.2 366577.7 0 253379.5 0 1544672.8 294142 1052625.2 553364 329451.9 426447.1 464548.5 322576.1 285109 260545.5 468091.2 4002691.2 561829.9 311436.8 354374.9 349480.3 6415411.6 401492.6 324642.6 489489.7 286383.2 733884.8 273386.5 532159.1 261598.4 697917.8 680318 533250.6 0 403279.4 420312.3 710750.8 362643.6 500951.9 1134923.9 282022.4 283509.6 394155 406310.7 467764 0 592.7671_58.5 C08973;C14165 Rotundioside B;Metrizoic acid M+2H;M+H-2H2O Multiple NA;NA 592.7671 58.5 4;4 593.045_51.8 0 0 0 0 0 0 0 0 1343138.3 0 1552260.5 1470165.7 0 1893491.4 1025645.8 765577.1 685439.5 509764.3 931025.9 0 0 1503721 0 865947.7 0 0 0 1286782.8 1253833.7 949498.8 1051198.6 0 831502.2 0 5915599.9 0 1000802.1 0 1304868.7 9230765.9 1207508.6 1532199.7 629111.5 0 0 0 0 1084077.5 0 0 474085.7 0 0 0 0 0 0 508914.6 0 0 0 0 5276939.3 0 0 0 0 0 0 0 0 0 629203.1 0 0 0 2869770.5 862379.3 0 0 1048014.3 0 0 0 0 0 0 689108.2 0 0 0 473603.3 0 0 0 678293.8 0 0 0 0 0 0 0 0 214795.9 666429.2 0 0 704739.7 599298.4 0 0 0 1766593.5 2770647.6 0 0 0 0 4624209.4 0 0 4155377.6 0 0 0 0 315855.5 383506.7 566759.5 6580992.1 1248138.1 3120115.1 255795.4 1319237.4 1027421.4 0 0 0 620593.4 0 0 2021759.7 0 4130024.3 0 0 0 0 0 0 0 881460.3 233744.9 0 0 0 412220.3 0 0 0 2028539.5 0 2349788.6 817116.7 0 985817.9 0 0 0 0 5142390.8 310751.5 0 0 0 0 0 0 5042188.4 0 0 381696.4 0 685896 0 23197.8 0 0 0 0 0 950033.3 0 946959.6 3200143.1 0 0 0 0 0 0 0 366252 322127.5 316141.3 294206 5172182 622304.6 2260353.6 3143501.7 648202.4 0 0 0 327449.2 3392400.8 1931218.6 0 277551.6 0 7427850.7 0 0 537389.5 1152064.6 2188898.5 0 0 144824 1514672.1 3488029.4 0 0 0 475991.7 0 746021.9 0 687401.4 0 0 0 0 0 0 0 593.045_51.8 C13016 Carumonam sodium M+2ACN+H Unique NA 593.045 51.8 4 593.3323_29 7380392.4 2573323.5 4810300.6 0 63112025 6425638.3 24332651.5 7213386.1 7151853 21620950 0 5127856.7 1578258.6 1712357.3 5428990.2 1841651.4 4228432.1 44821721.5 16813069.6 0 3188579.6 0 16601917.5 0 1551812.7 1741774.3 4004100.9 34331222.9 3155710.7 0 11815177.5 4446228.6 0 2216517.7 0 0 0 0 0 1575404.7 0 1353282.7 3921325.6 0 15707410.3 5009333.4 2684661.7 0 3308551.7 0 488647.7 1634358.6 3014346.5 1656982.1 10131597.3 28308570.5 52854283.9 46007936.2 5429471.4 0 0 0 19788842.3 7550825.2 0 22552609.9 4920092.5 24939282 3633576.1 926470.6 0 0 0 0 0 0 0 0 2852216.5 1161440.9 22468090.2 3819256.9 3794050.6 0 3338918.4 5189131.6 1156789.4 1673410.8 0 0 0 9010965.2 0 0 0 1885257.4 4969589.7 0 3660273.3 427926.2 0 0 323436.1 6692556.8 46306982.5 34960214.8 10349528.2 0 5728050.9 8586544.4 16292445.9 16624328.5 18047336.8 8450862.1 0 0 0 0 0 3078871.8 3307675.1 0 0 0 10589280.6 22546372.4 1428025.7 60029.1 0 6455261.3 0 2107212.1 0 22158159.5 0 117089.2 11055284.1 0 8534685.6 7431590.1 2316336.8 0 2039894.3 0 477344.6 39748951.7 3064653.3 6264286.1 4301812.7 10728056.8 0 0 43819815.2 7856222.2 9004107.1 0 2164086 2279449.3 0 7029102.6 2961362 0 0 2177707.4 13695546.8 9503979.8 2877893.5 1513555.7 2298623.6 3587104.3 1253011 0 4620931.5 0 0 8676162.3 0 12328064.9 9067615.3 0 133223.1 0 3194635.4 13911934.4 35905032 149388.6 9577564.1 0 12494872.4 0 0 4475999.4 49375955.8 39495968.7 6135981.7 0 0 0 2052563.4 5786507.5 0 0 9003096.3 4463181.6 15620375.6 9502412.1 5167738.9 6725368.7 5334090 5666440 0 0 8858600.7 9681464.4 4286225 4988216.7 9538805.9 69460290 0 14365539.9 7745200.6 4384887.6 0 0 3935168.6 12230171.1 2967584 4207032.6 6779538.2 0 70801677.5 0 0 4399689.6 0 3737203.2 6898185.1 7847639.3 5393560.5 5014574 0 6524480.7 5567773.3 0 0 4608287.7 5583520.6 593.3323_29 C05148;C05790 Debromoaplysiatoxin;I-Urobilinogen;Mesobilirubinogen;Urobilinogen M+H;M+H Multiple NA;InChIKey=OBHRVMZSZIDDEK-UHFFFAOYSA-N 593.3323 29 3;3 593.4036_38.5 0 0 4780552.2 0 0 0 0 0 0 0 0 0 0 57064 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3470122.3 3719074.4 0 0 0 0 12351895.2 0 0 0 0 0 0 0 0 0 1607916.9 0 0 0 3351318.3 0 0 0 0 0 0 0 956950.3 0 0 0 0 0 0 0 0 1887838.6 0 0 0 0 0 0 0 6387270.2 3318484.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3704976.2 0 0 0 0 0 0 0 6029755.1 0 16005001.6 0 0 0 0 0 0 0 0 2889639.2 0 0 0 0 0 0 0 0 0 0 0 0 0 2846080 0 0 0 0 0 1806269.8 3043629.5 0 1857886.9 0 0 0 0 0 0 0 0 0 0 0 0 0 2403730.9 0 0 0 5411161.9 0 0 0 0 0 0 0 0 0 5110845.5 0 0 0 2735712.7 1399990 0 697654.7 0 0 0 0 0 0 0 0 0 0 0 1838984 0 1217607.2 0 4465832.4 0 0 0 0 11551669.7 4276546.7 0 0 0 0 0 0 3211962.1 0 0 13542215.1 0 0 0 0 0 0 0 0 0 3914544.8 0 0 0 0 0 0 0 0 0 0 0 0 0 606137.3 0 0 2602477.1 0 0 4742343.8 0 4961026 0 0 0 0 0 0 0 0 0 0 0 601631.3 0 0 0 593.4036_38.5 C07421;C11993 Pentazocine;10-Deoxymethynolide 2M+Na;2M+H Multiple InChIKey=VOKSWYLNZZRQPF-GDIGMMSISA-N;NA 593.4036 38.5 4;4 593.4159_78.3 1314213.4 0 633155.5 747607 1291236.7 1709556.3 1373570.8 1333254.6 0 0 0 1317937.1 552545.2 1024671.9 0 0 1300052.5 1362080.6 945749.1 945554.9 1352295.2 0 1036196 1119843.5 1614603.3 0 0 660000.9 1275374 804786.1 1142410.2 1257928 0 952611.7 1195756.5 0 0 1221990.3 1538319 1006421.5 862815.7 0 1116253.4 1419347.4 1459247.5 1862144 0 1590936.6 661091.1 0 573001.6 0 0 0 1036084.7 1181982.2 1057713.4 0 1138003.8 754793.7 1380422.8 1225069.6 1578502.1 977351.4 1996300.1 1386393.4 0 992574.1 1259554 1474783.6 0 1212147.1 0 1383112.2 0 0 993130.5 0 1427367.6 1514998.5 940900 2252416.6 1727431.4 864309.6 961171.8 1404493.7 1032802.7 1124348.4 631859.7 0 1278293.8 721244.8 1135217.5 1326232.4 860455.9 1114063.1 1203621.5 0 0 0 0 0 0 0 1328338 911612.9 1106852.9 1584971.3 1193608.4 1542024.7 1445526.1 1228709.5 1484424.2 1314704.8 0 0 0 699860.8 0 1245739.6 0 0 0 656654.8 0 1177441.6 2355707 1065712 0 1020553.8 1077847.7 869194.4 1208179.1 971266.2 0 768507.2 1096604.2 0 946845.5 1302006.3 1593284.9 1027973.6 1255003.3 0 1087494.5 0 653748.8 0 0 0 0 0 1140879.7 0 1800835.5 0 0 769253.3 0 1258779.6 1402131.2 1755752 0 980603.6 615156 1553930 863070.7 521970 761785.6 1028839.9 844837.7 983434.8 0 0 0 0 0 1543347.7 0 0 1107920.4 1344499.9 909101.5 1073628.9 1332164.2 0 0 1232901.6 1392161.7 1239935.9 0 1076487 1543609.8 1553413.9 1147066.8 0 830524 0 0 0 0 0 1431117.4 988523 1252869.9 1334124.8 1462225.5 1476349.4 1322284.6 699278.5 1370887.8 0 1502256 1829819 1409383.8 1477809.6 1792897.6 1113219.6 1098951.9 1313532.7 1320131.1 1951112.5 0 0 0 1206800.2 894159.9 1257876.7 811678.2 1241641 1225430.9 1071945 0 599283.5 0 766158.1 993421.5 1139067.9 566508.4 0 994879.9 1107786 0 0 0 501996.6 861427.5 593.4159_78.3 C07556 Rocuronium M+ACN+Na Unique InChIKey=YXRDKMPIGHSVRX-OOJCLDBCSA-N 593.4159 78.3 4 593.476_26 27375686 15752752.4 38178599.9 38465927.8 23148645.9 184239240.2 98670190.1 79994736.7 76262194.1 197855054.5 53541035.8 105282275.6 8390472.9 10301977.8 47288555.8 56833816 21761931.3 47008563.1 68317460.7 43107266.2 79125107.5 81265696.8 98510061.8 29179815.8 58917975.7 40858606 38276011.3 51719148.7 80583629 46385679.2 34201710.1 96562910.2 100042588.7 69061558.7 14961632.6 71637153.4 36252648.5 62717624.5 73483094 16243159.8 38212909.8 118777901.4 78042309.1 37651711.4 141832389 169016640.6 65674061.2 66209812.3 36288380.5 40133620 29519060 30046973.6 44285118.4 38503988.1 58940378.5 52823184.9 29608274.6 30598139.5 60570429.9 77610485 35081428.2 61949967 56806498.4 49696492.2 33542324.3 62062158.2 189217350.1 41404298.8 101221606.6 38450536.4 56625683.8 36521657.3 118738923.5 27047250.4 44804350.9 41526727.6 23410306.1 130468948.8 85113065.4 85577933 46060708.6 67680579.8 33258518.6 49987675.3 151696248.6 168919528.4 179763736.2 24186198.9 75271412.2 32927749.7 31278948.3 37796984.1 36134896 24570422.9 58877522.1 92319571.5 155383606.6 41394215.6 37445773.2 33232718.9 22617447.9 36221444.9 43345348.7 68239246.8 72966030.8 48993146 44782354.5 38973245 73994774.6 100332650.4 40457447.8 60610287.3 59142226.1 60118801.3 100018701.5 40118169.9 112771318.9 51354201.3 46397393 153073002.8 41660865.2 77795225.1 76216511.6 37933913.6 82058801.9 33825340.1 105546608.7 33512757.1 56946347.5 70629466.6 8072374.2 174682487.2 39376454.5 76840405.1 27320375.2 78551861.3 20109033.4 0 106057622.6 55833638.1 106601488.8 81158974.3 28328893.6 8076244 162505835.3 47081079.3 45053739.8 34841460.1 36758850.7 26380618.9 50735855.6 31775076.7 84267465.3 8887330.2 104275484.9 39010749.7 29653767.1 42707536.7 42478993.7 42778249.5 48628819.5 144996838 43117979.3 70022196.9 19975993.9 61343434.4 155019960.8 67826447.8 155003780.1 28020113.9 50354445.7 45731155.8 45389427.2 59728317 44803503.3 16523239.6 79949665.3 34674813.8 50401232.7 73513210.9 211504567.8 24136032.6 47955176.7 30445468.7 102289290.8 24773199.9 63874632.8 59313014.8 22321773.8 61405220.3 116736212.8 17525596.6 128636133.6 101913247.7 90749482.8 62189545 39299324 57309591.8 28429842.3 24564201.9 44046123.6 42119629.8 78384285.8 219858256.5 87040217.5 69783589.6 61626698.1 58770351.8 55481060.4 33577397.9 108801371.3 139571941.1 111737661.9 48946544.3 51654172.4 34605659.9 117122506.7 29916404.4 28464837.5 100523132.1 91873175 59357159.5 39338138.4 27996608.2 215678586.3 51502639.6 25740538.4 33078151.1 48495059.9 44706693 44474219 47930977.5 28881627.2 41892931.1 0 45297458 59718118.2 51986533.8 30102957.6 69235469.3 35908626.6 80288114 64819247 45685856.8 33857965.6 33658857.5 44200515.7 593.476_26 C08318;C08368;C14762;C14767;C14825;C14826;C19617 (9Z12Z)-(8R)-Hydroxyoctadeca-912-dienoic acid;Laetisaric acid;8-Hydroxylinoleic acid;Vernolic acid;(9Z)-(12S13R)-1213-Epoxyoctadecenoic acid;cis-1213-Epoxy-cis-9-octadecenoic acid;13(S)-HODE;(13S)-Hydroxyoctadecadienoic acid;(9Z11E)-(13S)-13-Hydroxyoctadeca-911-dienoic acid;9(S)-HODE;(9S)-Hydroxyoctadecadienoic acid;(10E12Z)-(9S)-9-Hydroxyoctadeca-1012-dienoic acid;9(10)-EpOME;(9R10S)-(12Z)-910-Epoxyoctadecenoic acid;12(13)-EpOME;(12R13S)-(9Z)-1213-Epoxyoctadecenoic acid;18-Oxooleate 2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H Multiple NA;NA;InChIKey=HNICUWMFWZBIFP-IRQZEAMPSA-N;InChIKey=NPDSHTNEKLQQIJ-UINYOVNOSA-N;InChIKey=FBUKMFOXMZRGRB-YFHOEESVSA-N;InChIKey=CCPPLLJZDQAOHD-FLIBITNWSA-N;NA 593.476 26 3;3;3;3;3;3;3 593.4971_26.1 0 4029137 0 0 0 0 28027129.1 17180269.5 20404755.8 25494547.6 0 20630462 2894165.7 5012841.4 14520015 11964023 5519466.3 0 0 6087045.1 10668099.6 0 24841498.3 0 0 0 0 7701228.1 12091286.9 5630247.2 5629354.7 20538442.7 17239682.8 0 0 13346592.3 0 0 0 5080770.3 13737319.7 24267399.8 18479171.7 0 23930146.3 28311768.4 14073790 11248083.4 0 0 0 0 0 0 0 0 8743087.6 9206343.8 0 10585133.9 0 10017203.5 0 9439441.3 0 11160193.4 31589020.7 10163696.9 0 6649357 9697753.6 0 0 7596743 0 0 0 0 21946154.9 0 0 0 0 10837208.5 27801795.3 27174435.5 0 7081375.4 10157592.5 0 0 11966494.6 0 0 11290271.7 0 31187800.6 0 0 0 0 0 0 18920647.6 0 0 6722776.5 0 6612196.6 22629240.7 10347011.7 11895520.5 10504480.8 14179578.1 0 11164103.9 23268651.2 0 0 23494045.7 0 7655788.8 0 0 17830556.3 0 0 11048878.9 0 16724653.2 2704855.9 29568103.6 0 15505184.1 0 15826925.7 2894940.8 0 18555047.9 6148324.7 18415998.8 0 3890539.5 0 22927075 0 0 0 7295027.5 0 0 0 0 0 0 0 6893332 8014271.4 0 5590698.1 13465279.3 29106359.8 0 15927478.8 0 0 27795486.9 0 26509074.6 6059889.8 11406909.9 15104983.9 10707417.6 0 0 5348705.5 0 0 9500126.1 12520873.7 0 10873090.8 10008752.6 10207722.6 0 7883655.5 0 0 0 8893345.2 0 4918078.8 22571209.4 21580979.3 20237691.3 0 0 0 0 0 0 0 0 0 0 0 14360443.4 0 12997512.7 0 12563026.7 0 26315253.4 9059550.3 9042804.2 9842032.5 29180583.3 5786435.6 4923628.6 22401556 20272121.9 15695949.4 0 0 0 12258053.1 0 6453031.7 9875005.2 0 0 0 0 11315980.1 0 11857378.4 17939582.8 14965054.5 0 0 5115499.7 24020606.6 0 0 0 0 0 593.4971_26.1 - - - - - 593.4971 26.1 4 593.5157_28.3 6612189.9 6880928.9 0 0 6498940.7 0 0 8139785.9 1000434 0 0 653035.2 5593862.7 0 0 5204310.8 4165977 0 0 3543884.2 3056013.2 0 0 0 0 0 0 0 0 203611.4 4313033.1 4213794.4 0 0 0 0 0 0 0 3788741.8 0 0 0 0 0 0 4191097.2 3238950.8 0 0 0 3206443.8 0 0 0 0 1141229.1 2256158.9 0 0 0 2323850 0 1911939.3 0 0 0 0 0 2669261.7 3599756.3 0 0 0 0 0 0 0 0 0 0 0 0 3178521.7 0 0 0 6088265.7 0 6550322.6 0 0 0 0 3324575.8 0 0 0 0 0 0 0 0 0 6262003.1 0 2607931.4 0 5736523 0 0 3789455.8 3480358.7 0 0 0 0 0 0 0 0 0 0 0 0 8034572.5 0 1430641.9 0 4466977 4252875.5 0 0 0 0 935627.3 6531282.5 0 946696.6 6267998.7 0 0 5263805.5 0 0 0 0 0 0 0 0 0 0 1531875 0 0 2800201 0 0 4161485.9 0 0 0 0 0 0 0 0 2479017.3 0 0 0 0 0 0 1521203.9 0 0 3506999.4 0 0 0 2724271.6 6032439.5 0 0 0 0 2118667.4 2203980.3 0 2436525 0 0 0 0 0 0 10194114.7 5089914.6 0 0 0 0 0 0 0 0 0 0 0 0 0 1896483.4 7184710 1143283.1 0 2366711.2 0 0 1668388.2 2606782.2 0 0 0 0 0 5865669.8 3895035 0 0 0 0 0 0 0 0 0 0 0 3908555.6 0 0 0 0 0 0 593.5157_28.3 - - - - - 593.5157 28.3 4 594.0913_61.7 6554045.6 0 0 0 990405.4 1069342.7 1807197.6 0 1282156.1 2480178.6 135064.2 0 1834677.1 4033464.6 0 0 0 2427603.5 949657.4 1749669.5 1578781.2 0 1249535.5 2723630.9 1479857.7 0 0 0 1530788.5 1838552.8 0 1106601.9 997998.2 862222.6 2093992.4 2206420.2 0 0 0 396604.1 1484646.3 2719324 775973.3 494751.5 907358.1 144615 796463.4 623981.4 0 0 0 0 0 0 0 2406577 0 388294.3 1426366.7 687617.7 1555989.7 0 2400386.7 0 0 1867733.9 3816833.8 1274903.8 1526952.9 2753810.4 522143.6 1737647.5 0 1133670.9 0 0 0 488538.2 100585.4 1533113.5 0 999636.7 3149279.2 655809.8 876869.2 1333790.2 285237.4 902001.5 1457540.3 0 812952.8 0 0 2022106.8 3302978 2423234.1 1292566.7 0 0 0 0 0 0 0 2433320.6 1208176.2 0 521884.9 714233.5 1952096.2 694725.5 287565.8 1055260 4302394 1365652.5 871135.1 303411.7 0 2825199.1 1123275.6 0 5428400.7 1151893.7 0 731525.3 297694.6 1123959.6 0 0 0 249033.9 0 1289369.9 592633.7 697545.4 0 1316492.5 0 622889.4 3785013.6 0 1292231.7 0 2587646 0 1911077.1 0 0 0 0 0 0 0 0 1039973.6 0 0 0 645434.1 1137723.4 0 1226312.9 8199875.6 0 1337357.7 1330554.9 0 2536778.9 0 1160124.8 0 0 0 0 0 0 0 1078099 4430859.2 1507701.4 1090256.5 734009.4 1737652.8 886150.5 1781014 2531450.4 0 680989.5 698985.7 970983.4 0 1142927.7 0 1232594.8 0 1742395.9 0 0 0 0 0 0 757175.5 1737036.5 4194320 2339112.8 772441.2 0 335419.1 0 258585.6 1283110.1 1089992.3 1082635.5 827310.6 995795.7 3664545.7 818084.5 628318.4 0 1038321.8 1500964 0 0 0 1422889.4 0 570469.7 0 1268990.6 0 5712039.1 0 533114.4 2578341.1 21147.8 0 756626.7 0 0 1446065 503169.4 3936308.8 0 0 0 0 594.0913_61.7 C04485;C06622;C11909;C11922;C11927;C11928;C11932;C15627;C18029 5-(4-Acetoxybut-1-ynyl)-22-bithiophene;dTDP-4-oxo-26-dideoxy-L-allose;dTDP-3-oxo-46-dideoxy-D-glucose;dTDP-3-oxo-46-dideoxy-alpha-D-glucose;dTDP-3-dehydro-46-dideoxy-alpha-D-glucopyranose;dTDP-4-oxo-26-dideoxy-D-glucose;dTDP-4-oxo-26-dideoxy-alpha-D-glucose;dTDP-4-dehydro-26-dideoxy-alpha-D-glucose;dTDP-4-keto-26-dideoxy-D-glucose;dTDP-4-oxo-26-dideoxy-L-mannose;dTDP-4-oxo-26-dideoxy-D-allose;dTDP-26-dideoxy-L-erythro-hexos-3-ulose;dTDP 1-ester with 26-dideoxy-L-erythro-hexopyranos-3-ulose;GW 9662;2-Chloro-5-nitrobenzanilide;dTDP-3-oxo-26-dideoxy-D-glucose;dTDP-(26-dideoxy-alpha-D-erythro-hexopyranos-3-ulos-1-yl) ester 2M+ACN+H;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na;2M+ACN+H;M+ACN+Na Multiple InChIKey=KHPAKGUGOFYJNA-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA 594.0913 61.7 4;4;4;4;4;4;4;4;4 594.3372_29.2 5134223.2 5571243.5 0 0 17513105.5 0 4649999.1 0 0 3197915.5 0 0 0 0 0 0 3669530.1 11900755.8 3964536.7 0 0 0 2445119.9 0 0 0 0 9167380.1 0 0 1664484.7 0 0 0 0 0 0 0 0 0 0 0 0 0 1425242.3 0 0 0 0 0 0 0 0 0 1789815.5 8484513.7 16309594.9 13886590.3 0 0 0 0 6660601.5 2729733.8 0 6662140.7 307107.2 7137633.2 0 0 0 0 0 0 0 0 0 0 850797 0 1017218.2 0 0 0 2282198.7 1245561.9 0 0 0 0 0 1222322 0 0 0 685564.8 0 0 0 0 0 0 0 1778739.9 13739576.8 10061538.4 2551236.4 0 166212.4 2336470.7 4379568.6 6295230.6 6080939.7 1963633.4 0 0 0 0 0 735239 502291.2 0 361381.8 0 3364082.3 5446223.7 0 0 0 2807760.9 0 0 0 3419810.8 0 0 3121766.2 0 2367752.1 625292.3 0 0 3526308.5 0 0 11159363.2 0 0 0 0 0 0 22368358.3 5932019.1 0 0 5233317.8 3942574.9 0 1314741 0 0 0 0 2952277.9 0 0 0 8796513.9 402664.1 0 0 0 0 0 0 0 1403569.5 344423.9 0 0 0 0 2353835.2 6125453.5 0 603912.5 0 1567193.1 0 0 0 12956241.9 8466228.4 3070431.3 0 0 0 0 0 0 0 2874021.6 0 4865179.2 3362612.1 1894806.8 2631631.6 2690130.9 3475907.2 0 0 2880255.3 2897652 0 0 3438674.1 26640340.9 0 5147524 3122147 0 0 0 5482683.7 3305530.1 0 1911659 2317764.2 0 25197607.1 0 1879693.6 1748232.1 0 0 2371970.6 2288626.7 0 0 0 0 0 0 0 0 0 594.3372_29.2 - - - - - 594.3372 29.2 4 594.4813_25.8 7849254.6 0 11470368.5 12418375 7577732.3 62855097 37270414.4 29294748.3 29283495.6 83011727.2 17538977.1 42974908.1 3321321 3363591 14929814.8 19429171.2 7830511.3 12320566.6 23354791.9 18658706.3 31316806.8 28304164.8 33731769.7 6399309 18553539.6 15649783.2 16914708.4 17888080.8 28543436.3 16907469.8 11021018.4 32984126.5 44093455.2 15757026.9 3096764.7 24578699.5 8051079.2 15218344 23486401.4 6125651.4 16787476.1 46381999.9 29131271.1 7144251.9 46235272.1 68723078.1 25314396.6 22914589.3 0 12932008 0 0 12752559.7 16189680 18950613.9 15996498 9573439.1 7654174.7 18570700.6 29173346.4 9893335.3 20302255 17822090 16766183 11445778.7 21158542.3 70836925.6 13717730.8 33763584.3 13783912.1 23174913.9 10675980.4 44975083.4 10848683.1 13595705.2 12686630.7 0 56325548 29602598.9 34128551.9 12987189.8 22688555.1 9930827.5 17316029 59352842.2 64427031.1 64039284.3 7936514 30615548.9 12129865.9 10470737.5 12478951.2 15010667.2 0 18594742.7 23715026 63991502.6 10776373.8 11053937.7 0 0 10730015.1 8350555.3 21018223.1 23599688.7 18699103.5 21247878.2 8802124 24408643.9 33893051.8 9442181.9 12790533.8 19008517.9 21929308.4 29256822.3 15999318.8 34908759.5 21386291 10723610.9 57905712.2 9181454.3 29523238.3 21764151.3 15513912.6 26857637.2 6199491.1 44101999.5 12323231 18458711.5 21395353.3 390226.2 73767089.6 11410256 23623001 3114627.3 27742661.8 9159187 0 47646588.4 23046997.7 48346306.4 25824489.8 14518564.3 703269.1 62916838.6 10924831.2 45561638.2 13460901.8 10239175.3 5182773 23040735 15206372.3 27238702.1 0 35594852.6 12605118.6 9839197 12790078.3 11522974.5 14378686 14556865.6 63411064.9 0 27595291.6 3471265.1 13761708 59637099 22582524.5 56775500.6 7442772 16824539.9 18562881.7 20502073.1 19178120.5 0 4274521.5 23044278.4 9782847.6 13224336.3 26534988.7 75091403.5 8078255.5 25705324.8 10231837.7 35257230.6 7729587.1 25938330.6 16670863.8 0 24754283.2 40227010 4369831.2 50459982.7 43229046.3 35355223.4 23644076.9 10903537.6 11538027.8 6352198.4 0 14511821.7 12554433.8 32594513.9 80463994.5 39156100.2 22275770.1 23321397.9 17415869 21476431.7 10273341.6 42903117.5 52571276.9 43972905.7 18128442.2 15896858.7 14330036.5 47934174.1 10664625.6 7009643.2 38538572.5 34856208.6 20608901 0 11727329.4 79303337.7 18841623.9 8152750.5 11933283.5 20276541.9 13564153.4 10569844 13350300.4 6273425 9899273 0 15330436.5 20106037.4 16113530.5 8265827.1 23757266 13008015.2 27860307.9 22202647.7 11865070 7206208.6 14831968.6 12599528.9 594.4813_25.8 C08484 Epoxymurin-A M+ACN+Na Unique InChIKey=BUQYQSMGNYBXDM-QOCHGBHMNA-N 594.4813 25.8 4 594.5093_26 7646916.6 12605379 0 0 14002001.1 37603140.9 23869953.5 17678049.4 39363027.1 36732197.6 10176602.4 12528150.9 7307911.4 5674395.4 19980846.9 11410252.1 6922879 18506130.7 17022816.8 8567336 14393597.2 12690371.7 16947630.8 6127647.5 12176173.3 0 0 13540481 14217218.7 8762827.4 7656899.1 15926802.9 16031565.7 14179285.5 8014608.7 12967780.3 7853660.4 16970390.8 18221088.2 9893590.6 14515546.7 22894195 25454767.3 11543123.1 40101386 26736368.1 14151022.3 19880152.7 0 0 16085218.4 17484629.2 0 0 10195123.3 13778658.3 9553931.9 7194335 15443534.9 20805266.1 4918028.7 14546247.4 13822078.3 9046292.7 0 15858739.9 23275254 13227863.6 16624868.6 0 0 9732464.3 19564125.6 10619341.7 0 0 9024632.3 0 29400674.9 0 22873191.1 10962248.5 0 11788312 21930694.3 0 20491684.7 8406668.4 13590225.7 7076723.4 8154092.1 15678633.1 14463519.2 6621078.5 14898011.5 42975597 41956288 0 0 16513571.8 36223696.6 0 0 18692227 16910233.4 20243124.7 18517431.6 10044185 14002467.3 24611471.8 14412256.6 21153326.3 15033843.3 10088325.9 15496505.7 8701302.1 19399350.7 0 10000081.8 26372331.9 7609827 8048076.3 29618084.6 0 24027110.8 11836987.8 0 15502480.8 9862649.4 18771462.1 9598396.6 0 10391553.4 23271066.2 7506206.4 9762179.5 6336149.6 440916.2 21305725.2 11291909.2 0 10951771 6250664.1 7897268.6 24957453.8 10715305.7 41699430.3 0 17405727.6 19704054.1 0 0 17679496.4 6419513.6 7714676.8 9798933.2 11321863.9 10608046.5 9541338.9 13223914.3 19084082 17649343 17333931.2 12566093.9 6101633.2 19758237.8 17598491.1 11698141.5 45920197.2 13163883 13371748.1 12551347.4 15102171.4 0 0 7857671.3 11779783.3 10288986.1 12407593.8 16568072.3 51741048.2 13065484.5 0 10385840.6 21144324.6 8297482.6 0 20849577.2 10337695.1 13793367 12805812.2 8421301.8 24494276.2 16352472.6 15176322.7 15457521.6 0 0 15495003.8 12374764.3 0 0 16065555.3 46963205.3 21253652.7 14322403.6 21026659.1 9948361.9 10797736.4 14311994.9 11659404.2 12665317.6 26533069.9 11807080.6 11165275.9 9955603.7 23173385.9 11962319.8 9090858.7 18665664.3 15667530.9 17828882.2 0 0 50417722 17089695.7 6474047.1 11063907.4 16400120.6 12820935.5 13033848.3 19015847 8387290.8 13055999.5 0 11456050 16909696.2 16116227.5 12001133.8 14724670.1 6485757.7 22441989 9799384.1 25461772.7 17408157.6 15440222.4 0 594.5093_26 - - - - - 594.5093 26 4 594.6716_55.7 0 0 1771496.9 2292688.1 0 0 0 0 0 5219013.7 0 0 0 0 0 0 4824974.6 0 0 0 0 0 5493680.4 0 0 2133156.8 2137857.9 0 0 0 0 0 0 0 3226890.9 1813569.2 0 0 0 0 0 0 0 0 0 0 0 0 2209915.2 2142912.5 0 0 2921774.7 2302716.1 0 0 0 0 0 6065908.5 0 0 0 0 0 0 0 1442630.2 0 0 0 0 0 0 0 0 0 0 0 2174244.1 0 3712685.7 0 0 0 0 0 0 0 1962318.8 0 0 2032628.9 0 0 0 0 2599978.5 1639791.4 0 0 2373692.1 2204353.7 0 0 0 0 0 1564035 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2946974.6 0 5149498 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3481072.6 0 0 0 0 0 0 3119686.3 0 1505770.1 0 1923235.8 0 0 0 1652168.3 0 0 0 0 0 0 0 2869394.4 1481623.9 0 0 0 3257029.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1663270.8 0 0 0 0 0 2764403.1 2886001.2 0 0 2287202.7 0 0 3138480.3 0 0 0 0 3803620.5 0 2725237.5 0 0 0 1951847.2 0 0 0 2979973.5 3093516.7 0 0 0 2867580.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 922156.4 1368555.8 0 5931689.5 594.6716_55.7 - - - - - 594.6716 55.7 4 594.7621_56.7 1581854.4 0 0 987273.5 584505.5 2782517.6 5313991.4 0 1549830.2 1932686.6 0 0 2680019.8 689723.9 0 2085450.2 1705366.1 1205855.2 2184959 3970816.3 0 4182160.3 2695223.8 0 2191729.1 893490.1 875029.5 826663.5 6713972.4 2507538.8 0 2166028.6 1651098.5 648807.1 2265212.8 0 2359040.1 1157766 0 1732821.8 3385223.9 846743 850012.2 795695.2 0 3442759.2 0 1125151.9 1804927.1 1024275.4 0 819349.6 0 0 0 1831973.2 0 2592556.2 1891492 1157705.1 0 0 1775840.7 683644.7 0 5461276.1 2174018 2377045.6 2828504.7 3688096.9 0 0 919898.3 2323935.7 0 374164.2 2460788.8 0 545357.7 2761065 1204208.5 825413 670684.9 5692465.4 1030205.2 614699.7 0 1592261.4 2482156 0 793170.5 834444.9 2305191.4 3729348.2 929803.3 2624925.7 0 721755.8 929845.6 0 0 0 1227719.5 1917011.6 3070926.5 0 2693407.1 1232042 0 216620.8 3289860.5 2549460.9 2442305.7 724170.2 0 2064967.3 3313102.3 3330107.3 1453991.9 1684879.7 3351408.8 1597030.3 794979.8 902107.8 0 655959.6 2567471.2 0 0 0 1457031.6 371525.5 0 294940.8 3997384.3 0 5133547.1 0 1944050.3 1752581 0 1268269.8 1093680.7 0 0 0 27121.8 1121598 0 0 1604673.9 1378105.6 3214211 1089184 3003752.4 0 1807268.1 1037038.4 2440870.4 0 1877145.2 946803.7 3733691.1 1736046.8 6842865 3031149.2 0 2294715.7 894115.3 756951.1 0 0 1087047.4 1485335.4 2083617.8 0 726585.1 4039723.3 1025693.3 833024.9 2438984 0 1750762.8 2119168 801073.7 1367455.7 671161.9 709543.3 1160857.8 709693.9 1259087 2301405 1281571.4 2170293.5 1743128.2 0 290310.5 0 0 0 1379684.8 1531821.4 0 0 0 0 0 1360611.2 0 4266766.5 917361.9 0 740622.5 0 933802.8 0 0 1151987.9 1533803.1 1092285.4 1496834.3 1056342.3 0 1663388.9 1046174.3 3883742.2 2989364.6 2500209.6 0 0 7014066.9 1385644.5 0 1102408 0 1046249.2 0 0 1952906 0 1396183.4 980616.6 796395.3 1303287.7 1388097.3 0 2695537.1 594.7621_56.7 - - - - - 594.7621 56.7 4 594.9604_59.9 0 1248360.6 3629107.2 3600161.7 0 0 0 1721809.6 577257.4 0 0 2311968.5 0 0 0 0 0 0 0 1377457 0 294325.1 0 0 0 2326471.2 2643393.6 1893124.2 0 0 387053.5 0 261313.5 0 0 0 0 0 343436.8 0 0 376153.4 0 0 0 3534836.1 0 0 3715375.6 2566690.2 844826 958854.2 3863374.6 3036796.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 670917.1 0 0 3067356.3 2682238 0 0 0 0 0 0 0 0 0 0 0 0 0 952655.4 0 0 1306532 0 376259.1 0 0 2080684.8 2379635.8 315098.4 1259383.4 2381114.8 2450140.8 0 0 0 0 1050313 0 0 0 0 0 0 0 0 0 0 0 0 3552866.8 0 583765.3 2008468.8 0 0 0 0 0 0 0 804192.3 545476 512956.8 717994.5 0 0 0 0 0 0 0 545686.1 0 626940.7 0 3412212.9 4354997.2 1408698.4 1159470.8 3726002.8 1750295 0 0 0 0 762828.1 831538.2 984762.2 1786149.6 2718361.1 0 0 885247.8 0 0 0 975098.6 0 0 0 0 3204826.7 2421086.6 2168339.6 0 803069.1 0 1019912 1302499 1256634.3 911666.6 2180184.9 0 1366530 1623357.6 0 1259035.8 6062153.6 758276.1 809512.9 878041.7 1105724.9 1113347.9 0 685818.2 5417994.8 3779129 922581.9 1288506 3333442 3187222 0 0 716240.1 0 0 0 0 0 644498.6 0 1187531 4968090.2 2802724.9 0 994147.4 0 788765.6 840159 665544 981176.3 3274518.2 2733931.3 0 0 0 0 0 0 0 2010249.9 1095038 660835.9 0 1003249 823923.6 0 753284 599797.1 0 0 714861.2 2601052.8 3714707 661847.7 0 594.9604_59.9 - - - - - 594.9604 59.9 4 595.1747_23.8 0 0 0 0 22525.3 11725.9 391301.9 91011.5 28897.2 1251517.2 790590.3 38082.5 58807.4 507562.7 570322.4 922271.3 444663.6 30476.3 0 138763.6 651738.5 14762.1 121283.9 0 130243.9 0 0 0 0 0 336246.5 1912400.5 6681.1 232486.8 0 2271465.4 221627.6 364931 210623.4 192176.3 41803.7 55853 234279.1 1482147.4 243331.8 31125.6 185193 735841.7 0 0 0 0 0 0 598255.4 191455.6 517454.5 139971.5 0 0 1092085.6 0 69708.3 220292.6 0 0 0 747440.3 746073.9 494481.6 0 0 136492.6 77821.3 0 0 255386.5 0 402085.4 0 0 400461.9 0 75830.2 398978.1 0 0 213139.9 40395.9 1449789.5 0 51866.8 0 0 1414217.1 0 0 0 0 0 0 0 0 1411187 523527.7 968407.3 193406.9 333356.1 728713.3 0 339913.6 263076.8 61035.8 0 306014.7 326258.5 27378.3 21166.7 2238102.4 0 0 0 1611078.1 0 64782.2 62248.8 0 0 27597.4 170937.8 169085.7 0 0 0 292328 54232.7 56090.1 304405.5 359983.5 88463.9 0 88302.9 0 0 0 0 0 0 0 0 0 0 0 213254.9 255426.9 192904.5 143327.3 193648.8 433175.8 622925.9 1071126.4 122836.4 0 547729.1 2724846.8 0 99685.7 227166.4 0 232500.4 129220.7 306500.7 487062.6 0 0 127423.8 0 123787 117747.5 200882.4 0 2236042.2 556935 155080.6 142082.2 126328 0 129874.8 574872.7 442596.1 190809.5 194216.7 0 389887.1 238438.8 118642.2 0 0 0 0 0 0 0 0 0 800047.5 2663986 99502.2 381785.9 484580.2 529061.9 117050.2 0 191782.2 93593.5 767957.8 41431.1 804056.3 141810.8 77512.2 62790.4 1307951.9 0 0 0 0 0 165880 33341.8 831276.8 470472.2 0 21486.1 454137.3 265563 74870.9 72225.6 409759.9 0 87738.9 59275.6 60399.9 902470 0 0 0 143491.1 595.1747_23.8 C10560 Eucommin A;Medioresinol 4-O-beta-D-glucopyranoside M+2Na-H Unique NA 595.1747 23.8 4 595.2977_66.3 0 0 0 0 3049303.6 0 0 0 681535.6 1891788.2 0 0 0 0 0 1651641.1 0 0 0 0 0 0 0 0 0 0 0 0 2233037.9 0 0 0 974987.4 0 0 3143743.7 0 0 0 0 3165956.5 0 0 0 0 0 1711567.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2521265 0 2222502.3 0 2453813.4 534015.7 0 0 778123 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1230217.1 0 0 0 551634.8 0 0 0 0 0 0 0 0 0 1430620.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1890557.2 784454.2 0 0 0 0 0 0 1525798.9 0 4763063.4 0 725342.5 1266831.9 0 0 0 0 0 1884741 0 0 0 1242959.2 1324048.5 0 0 0 0 0 0 0 0 0 0 0 1444033.4 0 2257251.8 1788566.5 0 0 506851.7 1762618.9 0 0 0 0 814542.3 770540.2 3997586.4 0 0 0 0 0 0 4246856.2 0 0 0 3006037.2 0 0 0 0 1981602.9 0 0 0 966580.9 1243399 2480719 0 1951799.5 0 0 0 0 0 0 0 0 0 0 0 0 0 3621132.2 0 0 1327106.6 1534729 0 680511.8 0 0 0 0 398069 0 0 0 0 0 0 0 0 0 3279273.9 0 0 2571532.3 0 1915212.5 0 0 0 0 0 0 0 0 0 0 0 0 0 595.2977_66.3 C07624 Abacavir 2M+Na Unique InChIKey=MCGSCOLBFJQGHM-SCZZXKLOSA-N 595.2977 66.3 2 595.3479_29.1 5759551.7 0 0 0 29061101 7545081.8 16456686.5 9236738.9 0 23451562.3 0 4858201.8 0 0 1931225.1 0 23743923 20487227.6 7814973 0 2709968.7 0 10771862.2 0 3618337.1 0 0 21283779.4 0 0 37221457.1 3063068.8 0 1706871.3 0 0 0 308258.8 0 0 0 5825584.8 0 0 27246201.6 4143905.2 0 0 0 0 0 0 0 0 0 0 0 0 6042328.5 4218584.1 0 3519513.5 0 0 0 24665744.1 0 29874229.2 4782202 1421496 0 0 0 1987904.3 0 0 0 3979374.4 5191903.3 11067804.7 9949542.4 21939673.1 0 0 4737546.9 0 1477767.1 2738179.2 3785385.9 0 662901.9 7049493.2 1245524 400825.1 0 6244023.2 18703586.9 0 0 0 0 0 0 19386891.9 64278731 49419053.7 2846641.1 0 124776.3 16114234 6228503.1 1706933.8 4258197 6384627 0 0 8894861.6 337322 334167.1 1898266.1 0 341201.5 10255841.7 0 10809260.3 12856843.3 6801266.8 6393041.5 0 9149905 0 0 0 742049.7 0 0 4723479.8 0 2266519.3 861925.2 1327225 0 0 0 1026656 26783109 0 0 0 0 0 0 0 13102899.9 0 0 647189.4 12930947.5 4501820.1 10245828.7 8244832.3 0 0 8263976.8 27788239.6 309901.6 1270818.8 552538.6 0 2581578.7 9130804.1 12463742.6 6278057.4 0 0 10259443.7 0 9818306.4 7690031.2 0 0 0 4546559.2 31226993.1 0 13306309.5 3533604.5 7052814.8 4177330.1 0 0 5175709.5 0 0 3131497.2 0 0 0 0 2908710.3 0 0 0 0 16396169.9 0 5903654.3 6639339 5454753.9 8644270.2 0 0 6718505.3 0 2898176.8 4829193.8 10228173.4 80029345.8 0 11147244.2 9031854.1 5199468.4 0 0 0 9531131.3 0 2893223.4 5842401.5 0 71077956 0 2676509.4 3328850.2 0 3547969.9 5971459.3 9967374.6 7978359 3757746.5 0 0 6118913.9 0 0 0 4419086.8 595.3479_29.1 C05793;C16861 L-Urobilin;L-Stercobilin;Stercobilin;13-Deoxytedanolide M+H;M+H Multiple InChIKey=TYOWQSLRVAUSMI-WKULSOCRSA-N;NA 595.3479 29.1 2;2 595.4934_25.8 39720509.4 35341425.7 47728141.1 44441098.4 59556981.9 276199137.1 115263172.2 110122364.4 143307622.5 359230915.2 80813584.9 123253034.2 39417192.2 36467275.4 109924515.9 66333143.3 44916151.2 80992620.7 118789823.6 79707094.2 122891468.5 127859302.3 103345944.2 43472417.4 104457145.5 46941203.8 54689351.4 96571370.2 130154761.5 75792822.6 51810954.5 114115048.8 116368415.2 86781854.8 40538223.9 85295852.8 51854973.4 103669225.4 108457114.2 53916295 78074802.3 153071697.7 171368642.2 57050399 276518971.1 277146112.3 85482962.1 106929889.8 54908362.2 52258115.8 45995681.1 42171165.7 49209925.5 58076121.4 65004319.7 87318804.9 53312697.2 53735588.8 109030386.2 203600507.6 30806460.8 118931187.5 89341232.4 57230024.6 32412202.4 139970099.4 165888669.8 85347123.4 194261604.5 74090469.8 105480959.6 65918735.3 166053593.2 44216337.2 53707862.9 56646899.2 24148870.3 185359798.9 222758091.1 134430707.7 83784595.7 98000283.6 51669659 66562948 109602956.1 136143613.2 101137642.3 33894390 192878457.6 42949236 46758688.6 79928553.1 57546024.7 23227843.7 79543842 209584277.7 355120108.6 44175337.2 50020534.8 37647228.1 22823699.4 36612749.7 38046033.7 84492886.3 237584099.7 147099900.7 73251923.6 61798197.7 179554897.1 191327505.5 51156682.2 113849957.7 133576822 63725177.8 98607586.8 26413409.7 102802244 64044203 64933251 198486384 56443344 103262532.1 131458292.7 34054375.9 159590279.3 54110046.7 101388263.8 93268717.5 68081211.6 108817109 40552029.4 218108091.7 68227518 140863081.6 65502099.7 102192277.3 40799580.6 0 145077994.4 123992281.9 161029158.7 79056616.5 46257682.8 14698018.1 253521718.1 74537140.3 55199593.9 57230601.5 68851557.4 43552442.6 59888260.6 33830471.9 154791148.9 17898188.2 71617668 55570614 92805315 80449617.6 59717172 102246147.7 113866765.9 120945791.5 81482457.2 128172285.6 29717405.9 115114504.2 112059406.6 89362840.6 279504381.8 81036496.3 88519921.9 92153988 105188219.1 74219383.8 51807307 34317244 167798135.8 70383269.1 88629071.1 115791985 403460162.1 60129360.8 73267928.2 65307851.7 99616221 45403086.3 78597871.5 93453958.4 34336912.5 98624994.7 95812547 36701722.2 254497243 111322591.8 120480554.7 88193817.9 50796069.5 59380546.8 47080180.2 42129053.9 47800359.1 47601472.5 125594097.3 379804298.8 117367745.2 110809379.9 127412412.1 73000243.2 76661341.7 75847921.9 92607493.7 121444483.5 162670038.9 87700270.5 88341225.4 75574344.5 158596916.8 72873361.7 62743749.2 141237854.6 117226538.8 127333194.8 48862622.9 47455952 377463034.1 98456217.9 51056591.7 68823882.7 82353297.4 117630731.3 98403089.5 119348549 50377378.6 72754203.5 17966045.7 83664663.5 80044050.2 92530974.7 67781390.1 95960411.3 62005825 138833117.8 60665807.8 49432654.7 43601603.3 44636178.3 52377064.1 595.4934_25.8 C11849;C13947 3-Hydroxy-palmitic acid methyl ester;2-Methoxyhexadecanoic acid;2-Methoxyhexadecanoate 2M+Na;2M+Na Multiple NA;NA 595.4934 25.8 4;4 595.8681_65.8 12136332 11705503.2 15394148.5 15125709 14360109 16380758.9 18066256.3 15439119.5 20269678 18270622.2 19008266.4 19662589.3 16638821.4 19123854.4 18912530.2 18503678.8 18192924.8 20090197.5 21862290.8 18531378.9 21213364.7 17313477.2 15745973.9 18427112.2 19971136.1 16968374.5 16108667.3 16283379.5 20333097 18758423.2 18898385.2 16580946.7 23366746.9 19689188.2 21787351.3 19487049.2 20150751.2 18798547.3 17260118.8 19569113 17106787.9 20748399.1 19808927.8 14751782.5 17529452.1 18458140.3 19043646.6 15162072.3 14895237.7 16975280.6 10228154.4 10619546.6 14058754 14481314.4 19774558 20656514.9 19124310.7 19920177.6 16681061.1 16177456.2 16786684.4 16370542 18381267.5 18171297.8 17362468.6 24421091.7 17208097.9 20016271.4 20462448.2 20347637.4 16801368.8 19608406 19099992.9 19879953.9 14198362 14037800.3 17630260.9 17667706.1 18456055.6 18711948.5 16820405.6 18478279.5 22737990.7 18947190.4 18359602.2 16907936.8 18519927.7 19787247.5 19141554.8 16800891.8 18045927.9 17094446.4 18081456.1 18649919.4 18377734.6 17635397.8 19379044.3 15443376 14521523.3 9697374.8 12297223.7 14432891.5 14825962.6 18454082 17498065.5 17383933.8 20241353.6 18274764.7 16347931.6 18816738.6 18895344.9 18070514.5 19221137.4 14267100.6 17001595.3 19649450.9 21625566.2 16655483.2 19642546.3 19410179.8 15530686 20083299.8 17808273.3 15555222.1 21490515.1 19382487.2 16334140.6 16488394.9 18405372.3 17498721.3 19244176.1 21596759.5 18430203.6 22097026.6 19394757.1 18655018.3 18097995.2 9840015.1 19622089.1 17109435.5 19143142.4 21059197.8 17490821.8 16928675.8 20045930.7 18109498.3 15345762.7 14301543.9 10500226.5 12829898.2 14994263.7 14264044.4 13440710.5 18275402.7 16367832.4 21411118.8 17218113.4 14944362.9 17381339.7 17166851.3 18228059 15281208.3 17846597.6 20082416.6 22511264.8 24286143.2 18367815.6 19699697.2 20018153.3 17411790.4 18101596.2 20069830.9 19805164.9 12390931.6 15026501.1 17113857.3 19701332.3 19484155.3 20951206 19243341.7 18434770.4 20739197.4 17494740 18180249.4 15353134.4 17249486.9 16943412.3 19324516.3 18202239.6 18382082.4 19434052.2 16997788.5 18762925.7 17121364 20521894 18904635 17458937.6 17872254 10480096.1 12397742.1 15222494.4 14026306.7 21175431.5 18524241.7 18499658.6 18817284.4 18071491.6 19336008.1 18167849.4 19340590.3 19057604.3 20203233.5 18312110.7 17474555.3 19677061 20157621.7 17981914.2 19015555.1 21512335.7 22101658.8 21431081.1 18569053.1 14841072.9 13191382.6 17149610 17365080.6 19926983.9 18130323.9 18445568 17854238.4 19744572.9 19135854.2 17586617.1 18481966 9152879.6 16737038.2 19734406.7 16924176.3 20546518 17603137.6 18927234.8 17890912.9 16551269.3 15432673.2 16505131.8 10762235.1 17801951.2 595.8681_65.8 - - - - - 595.8681 65.8 4 596.0401_71.1 0 865523.8 575187.8 797181.2 0 0 0 2620466.8 0 0 1018225.2 0 0 0 0 0 0 0 0 0 0 0 0 1041847.4 0 633792.6 775499 878853 0 1024337.3 0 0 433169.4 0 0 843911.2 0 4558460.8 0 0 0 0 0 0 0 0 0 0 349457.9 567696.2 901527.1 999250.5 1014697.4 862897 0 0 0 0 0 0 0 3700359.6 0 218471.3 0 0 0 0 0 0 2626794.6 0 0 0 618302.9 1204217.8 0 0 0 0 712005.9 0 0 0 0 0 0 415637.1 0 0 0 271280.6 0 0 0 0 0 734092.4 717045.9 1381701 1204117.4 922082.7 1100975.4 0 0 0 0 0 0 0 0 0 0 0 1725563.7 0 0 863056.4 0 0 0 1183191.2 0 582425.6 0 0 0 0 701086 0 0 725357.8 0 0 0 312642.9 0 0 0 0 0 0 0 0 0 0 1198706.6 1052394.3 1957298.3 833322.8 1022765 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 963895.5 647596.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 864159.1 0 1634930.6 1286229.6 672427.8 719802.2 0 0 0 0 0 0 0 831983.2 3858268.4 0 0 0 0 0 0 0 0 0 0 0 915999.2 927557.1 0 0 895434.1 729307.2 0 0 0 0 0 0 0 0 0 0 657291.7 0 4468043.5 0 0 605699.3 549979 1115870.5 0 596.0401_71.1 - - - - - 596.0401 71.1 4 596.2745_78.1 1455586.9 0 0 0 0 2588866.1 0 3992790.1 3107718.6 0 0 5799479.6 2425179.7 0 0 0 0 0 0 0 503798.2 538529.9 0 0 340420.2 0 0 0 0 0 0 0 3834898.3 831238.8 0 0 624283.7 2215956.2 0 4273081.6 993406.9 0 0 1150453.8 13229142.5 0 0 1525000.3 0 0 0 0 0 0 0 3690882.8 0 693839.3 0 918701.8 1732732.6 0 4099603 0 1092303.3 1685752.8 2722715.8 793042.2 0 1019809.5 0 672347.7 463491.9 2262315.4 0 0 904693.5 651643.5 0 2814341.2 0 0 736178.6 0 302624.7 3407639.1 0 14554604.4 7567828.7 0 616222.4 0 2712598.1 998445.1 0 1955414 0 0 0 0 0 0 0 0 0 0 7874156.9 0 1322519.2 0 493698.9 0 1075182.5 1972120.1 1518413.9 0 0 3233603.2 2415397.4 0 0 0 0 0 9044857.1 1195192.1 1576751.6 0 0 0 6921907.7 0 0 226903 0 0 0 0 2422657.6 0 1232549 681229.1 1200198.1 0 1007605.6 0 0 2751223 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1270851.8 0 0 0 3405867.2 5336255.8 0 0 0 0 0 0 1490599.1 2960061.9 0 1922094.6 0 0 0 0 0 0 0 339051.4 0 0 0 0 0 0 3962331.6 0 0 0 0 0 0 0 0 679033 728963.7 1336536.4 0 0 0 0 2405472.4 0 4388056.6 1780896.8 0 0 0 6007783.5 0 292365.8 2577391 0 0 0 0 0 3884211.6 0 0 0 0 0 0 0 0 0 0 0 0 0 208211 0 0 0 0 0 596.2745_78.1 C12661;C17589 Pantethine;6-Deamino-6-oxoneomycin C;6-Oxoneomycin C;6-Deamino-6-dehydro-6-oxoneomycin C M+ACN+H;M+H-H2O Multiple InChIKey=DJWYOLJPSHDSAL-ROUUACIJSA-N;NA 596.2745 78.1 4;4 596.3525_29.6 0 0 0 0 8143408.1 5501501.1 5461732.6 3223032.1 0 6090841.6 0 0 0 0 0 0 4180417.2 5163185.9 0 0 0 0 3971584.1 0 0 0 0 1716091.7 0 0 5083401.1 0 0 0 0 0 0 0 0 0 0 0 0 0 4580100 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2651647.3 0 4023064.1 0 0 0 0 0 0 0 0 0 0 0 0 0 3404126.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2031945 0 0 0 0 0 0 4267444.9 17029448.2 12123850 0 0 0 1072371.3 2301965.5 0 0 802719.6 0 0 861973.4 0 0 0 0 0 0 0 9255869.6 3658041.9 0 0 0 1731233 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7313367.8 0 0 0 0 0 0 0 0 0 0 0 1559900.2 0 0 0 0 0 14295134 2329241.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4808981.2 0 0 0 0 0 0 0 0 0 0 0 0 0 1180303.8 0 0 0 0 0 0 5829980.3 0 0 2652599 0 1866977 0 0 0 0 0 0 2456291.3 31421698.5 0 4345550.7 0 0 0 0 0 2835254.7 0 0 2491033.5 0 28709924.7 0 0 0 0 0 0 3828137.4 3421007.9 0 0 0 2562859 0 0 0 0 596.3525_29.6 C05793;C16861 L-Urobilin;L-Stercobilin;Stercobilin;13-Deoxytedanolide M_[+2];M_[+2] Multiple InChIKey=TYOWQSLRVAUSMI-WKULSOCRSA-N;NA 596.3525 29.6 2;2 596.3691_65.3 4289556.2 1757814.6 2287943.8 0 0 7509261 3090265 2141703.5 3318063.3 2770770.3 3095986.4 2827671.4 2177203.8 2846805.7 3184340.9 3127812.4 2432738.6 13292178.9 6600960.6 3214636.9 3279653.6 2844874.4 2165809.3 3061971.4 3390980 5042966.8 0 2078233.5 3449012 3355883.9 3242677.4 2600298 3252683.5 3361576.8 3508192.4 2575362.2 3233186.6 3054981.4 2746969.8 2698144.4 3388578.8 2737740.4 2803690.3 3291769.5 4091355.7 3519579 3093710 2907053.8 3467701.9 2982551.4 3120389.4 3067050.6 9244109.8 0 3015650.6 3540103.9 3378468.5 3444640.2 2430588.7 0 1646081.6 3701789.5 3653307.6 3106687.6 1768140.1 2700138.5 2065642.2 3049451.9 6193205.3 3564975.2 3594264.7 2304565.3 2718495.2 3068392.2 0 0 2453467.2 7520997.7 3183770.9 0 2283654.1 3296460.4 2470314.9 2497616 2890555.3 2788246.6 2903774.3 4374574 2153895.3 2447372.3 0 2507805.9 3208965.5 3010449.7 3039380.7 2761426.3 2393845.5 9339775.2 424043.7 4044977.6 0 0 717817.9 3466143.4 0 3437188.2 3691104.4 4626535.6 4631840 4488808.9 6872305.7 41543.8 2173326.8 2684417.2 2775402.6 3259304.9 2903321.9 5374587.1 1692654.2 2859138.2 3357658.6 3918856.8 3404052 3081156.9 3829781.4 3902374.7 6511226.5 3293090.6 2225369.7 0 2705255.9 4182169.4 0 2049517.8 3969164.5 2666197.6 2876098.2 0 3500600.5 2471625.2 2718719.5 3396404 2316176.8 2233350.9 2985866.9 3097628.6 3545341.4 6456946.5 3626730.4 2844494.4 3735152.3 5087603.3 0 2283747.3 3886044.4 2157234.6 4103906.1 1550123.2 2359922.9 2792586.3 3021071.8 2614097.3 3672319.7 7608054.2 2367534.5 3782430 2249939.3 4202210.5 3551923.7 3388536.4 7441484.9 4794417.2 1807808.5 1209478.3 0 4949182.9 4308919.4 2869570.7 3770653 3767759.6 4896551.8 2607810.5 3062141.2 0 2178061.3 4429001.4 2375019.5 0 3111990.9 1790730.1 1707109.6 3376365.8 2512195.3 3854935.3 2491661.3 3188759.4 0 0 1019884.5 0 6986171.3 660068.1 3040485.2 2644928.2 2914427.4 3362676.9 2667128.2 0 7840330.7 1984234.2 1960589.4 2930147.2 3929098.2 3195655.2 3296069.5 3402825.5 2726009.5 0 2595098.6 2621567.6 2841477.4 6117204.8 2323666.2 0 2942938.3 0 1427323.1 2990871.3 2602912 2886875.6 3534129.3 2348471.9 3231694.8 2920366.1 0 2798133.4 2357044.2 0 3787323 2848021.3 4820899.6 3267978.7 3589526.2 9522456 0 1887284.5 1925747 596.3691_65.3 C18955 Promacyl 2M+ACN+H Unique NA 596.3691 65.3 4 596.4952_25.8 17543956.2 14511787.2 15988392.5 32695478.7 24833986.5 115414499.7 45749557.7 45045404.2 58296045.1 151998112.7 33476046.8 52381837 16044125.3 14636067.4 47732852.4 28733435.3 16971683.8 32674711.9 49692652.9 33197297.4 50152147.8 53792644.6 44108247.9 17256577.9 43133928.4 18698366.2 20048480.2 39926917.1 54335523.6 30316651.8 21324060 45706387.8 48616456.5 37558629.2 16544846.3 35076902.3 19924458.5 43334587.8 47099842.2 21298539.2 31236325.1 64287466.1 70913107.5 23328514.6 115736671.9 116394561.1 36421749 44355905.2 19647491.4 17378564.4 18149068.9 16990491.3 20653336.5 20156362.9 27724048.3 32990331.2 22538695.1 19452721.7 44582781 93867533.7 12783609.2 49208187.8 37694804.9 23392028.4 12908802 59126456.5 69158060.2 35451540 78428067.9 29809084.6 42882808.6 27844211.2 65129940.2 16320898.7 22290322.8 20490521.3 11182547.5 79305392.5 95480327.3 57638857 34293765.7 42722550.7 24734091 25947472 45117010.3 57515475.3 50979234.1 17001132.2 89548879.4 19535204.3 18688882.5 33229603.5 21957799.6 9016065.2 30508059.8 89693494.8 140591141.5 14811980.2 18567742 13895969.5 13371951.7 8557659.1 5472381.8 36828936 92244680.7 56892593.8 28192707.6 25476880 70087312 76840052.6 28374690.4 52408836.8 51180525.2 39616166.2 58082585.4 13111992.3 60923644.7 22443507.4 29836654.4 83892183 20112713.2 35693486.3 59743434.3 34598530.5 66471561.2 19762951.7 57625866.8 38760365.7 23202527.1 42871817.1 14445025.5 94536229.1 28701948.5 64912959.3 24122442.8 38346400.1 15633661.8 0 64103028.7 48260973 71032511.3 32306572.8 19165541.8 3342522 101425779.6 27656055 20665484.1 13640536 24798685.4 18539144.1 26095364 13595464.7 65511745.7 7244773.5 29078566.9 25031461.8 38317942.8 33689939.2 30048237.9 39617752.7 46241027.2 53142496.2 36031003.8 50683131.3 11995110.1 49198809.6 48467616.2 35662794.6 125723675.8 34219715.6 39273569.3 38412639 43142670.8 29871510.6 14512395.3 13509263.2 71835868.8 26938391.5 39957874.1 45916037 163720824.5 23638209 30132850.5 24299632.7 41682927 19055813.4 31816662.5 38567274.7 15040909.3 41130165 40040036.1 14005820.6 105674711.1 43505802.7 51650127 36216606.1 20323488.8 22815097 15889991.8 16465353.6 25769213.7 16669033.8 52732172.6 156260406.4 51812289.8 45245930.2 52699345.5 31673425.2 31521972.4 31063534.1 40712272.2 52529147 74147589.3 34948233.2 39542605 31259419.8 67997239.9 30133218.9 25017361.8 63439493.7 49892046.8 51519924.5 19379502.5 13905972.7 156957944.5 41701562.6 20172236.4 27639143 34393517.1 50660592.4 40897213.8 50370674.6 21015132.1 28367442.9 5773932.8 34891959.8 32863213.2 42010332.6 27050451 39650933.3 25122683.3 55227994.4 26630064.7 17933060.6 14324903.1 15153651.3 21387108.9 596.4952_25.8 - - - - - 596.4952 25.8 4 596.5265_31.5 0 6177973.8 2611084 3058753.9 7542984.6 0 5090585.9 0 8144207.2 0 0 0 0 0 0 0 3236192.9 8951157.1 0 0 0 0 0 0 0 3249286.7 2855965.6 4531584.8 0 0 0 4165777.4 0 0 0 0 0 0 0 0 0 0 9306778.9 0 0 0 0 0 2407279.3 0 4027638.6 4673248 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4374998.8 0 0 0 0 0 3277804.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5972012.4 0 3306937.1 0 12417544.6 0 0 3745759.2 11823506.9 0 0 0 5404426.3 0 0 0 0 0 2695431.5 5220206.3 0 0 0 0 0 0 0 5834609 0 3837751.2 0 0 0 0 0 0 0 0 0 0 1604810.4 8957423.8 0 0 0 0 5169512.5 0 4108572.1 0 0 0 0 0 0 0 0 5102875.3 3612904.8 3073478.6 0 0 0 0 2742645.1 0 3739656.8 7051808.6 4254368.3 5166483.4 3295921.4 4767145.3 0 0 0 0 10129866.9 0 0 0 5772685.6 4009380.9 2967616.8 0 0 3417792.7 0 6515196.6 15331400 5271897.6 2920383.3 0 0 0 0 1583496.4 0 0 0 0 0 4071764.5 0 4598345.4 0 0 3677712.9 3443646.7 0 6860245.3 0 0 0 0 0 0 0 3962115.2 5054040.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1918819 6858690.4 4575656 0 0 4511153.5 0 4169248.2 0 0 7076633.6 0 0 5901691 2671966.3 5452041.5 0 0 0 4016663.6 0 596.5265_31.5 - - - - - 596.5265 31.5 4 596.5979_23.3 1270866.2 0 0 0 139123.4 116724 329013.4 198726.6 399517.7 0 172531.3 0 315514.1 132645.4 167548.9 230784.1 0 0 194725.2 0 0 438134.2 139101.9 632924.7 0 0 0 0 139139.4 119836.6 348732.6 0 0 0 0 155474.3 0 201336.1 240774.4 0 152915.8 107403.7 44665.3 145411.4 0 0 0 114134.1 0 0 0 0 0 0 0 0 0 0 344879.1 0 786878.2 0 0 0 0 0 0 139567.3 0 0 145683.6 0 0 0 0 0 0 0 0 206554.9 0 0 0 0 137490.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331152.2 0 0 415980.6 0 0 0 0 0 0 0 0 158932.1 0 0 0 0 0 0 0 0 84718.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284710.7 128231.7 0 0 0 0 0 0 0 0 0 0 110926 0 149570.3 0 0 0 0 0 0 0 0 220723 0 0 0 0 358616.2 0 90940.1 64332.6 0 52281.6 0 391011.4 0 0 196098.2 0 0 0 751869.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173748.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253691.8 0 0 0 0 0 0 0 196706.6 0 0 0 28738.3 0 0 0 0 0 0 596.5979_23.3 - - - - - 596.5979 23.3 4 596.6591_53.7 355514.3 0 0 6318507.1 1465027.8 350347.1 760223.5 403090.1 0 922190.4 852464.1 526037.3 446165.9 2186177.2 629265 848354 566796.7 3921127.4 414263.4 2103744.7 440815.9 335034.4 570334.4 1176778.6 0 3919588.8 0 0 605015.1 4512776 2022241.8 1004940.8 0 1840627.7 794690.4 328507.5 1540179.9 3565997.5 0 592724.6 422248.2 0 397125.1 4879588.7 639078.5 905830.7 1649829.5 1699003.1 0 0 0 0 0 0 5645205.2 806364.7 1430418.2 891902.4 0 417257.4 0 0 0 0 0 1204408.8 0 514673.4 0 0 1387235.5 0 945260.1 363157.6 0 0 255684.3 0 2427660.6 0 433254.9 1631709.9 2978409.1 379775.6 352476.8 443253.6 0 1100603.1 0 0 677806.6 1180162.6 5711597 356093.5 690720.6 2344122.6 0 0 0 0 0 0 4070353.8 1370426.8 0 472963.1 1637973.8 5150942.3 2150904.9 0 4245198.6 0 0 1299918.3 0 4219582.1 2277262.6 791155.3 181505.5 0 525321.5 0 0 0 3757303.3 0 0 1451748.1 150047.9 474069.3 0 3651788.8 1249070 923438.5 670810 0 89613.7 0 192571.9 315404.3 85273.2 0 1856109.4 641916.7 0 1761463.8 0 0 0 0 0 0 0 4495526.3 1798534.7 0 106055.8 429315.9 3009646.8 3247106.1 0 2649592 2950865.6 3832588.7 11622.1 424296 640477.6 113805.8 130433.9 1140719.9 519803.2 199739.2 0 0 0 516933.2 0 4019316.3 681188.5 0 0 2007946.9 11337.7 0 0 0 1435231.5 205732.3 0 939926.1 0 1240255.2 0 0 1706370.9 2000014.5 0 0 0 0 2564495.4 0 647966.8 819069.1 0 2727895.9 0 1618620.2 7809426.2 0 0 243210.5 0 0 0 718503.9 0 0 1796606.1 2279560.4 0 0 0 0 0 1479733.8 1313048.1 228822.4 474347.6 0 648810.9 2371519.2 249962.8 690797.9 0 512650.6 417052.6 2544313.3 414689.7 1214988.1 1081051.7 733230 0 2606238.1 0 0 1586686.6 596.6591_53.7 - - - - - 596.6591 53.7 4 596.8658_65.6 4149946.7 3416998.3 4150900.5 4714203.6 4913318 5144577 4463197.6 4855704.4 5886530.9 5721332.4 5806020.5 5444192.3 5246577.8 6382365 5960039.4 5064047.5 5389686.3 6535885 6345698.1 5710081.6 5731966.2 5306590.9 5090089.1 5604440.1 6218107.7 4208956.6 4722992.6 8786291.6 6669255.3 6683039.3 6080550.6 4684810.6 5737840.5 4865395.4 7353739.3 5563503.9 6386097.9 6929827.4 4935107.7 5317979.5 5963476.9 5851295.9 5791257.2 4242233.3 4888764 4746539.4 5171089.3 4988197 4400498.5 4475831.1 2649506.6 2961657.2 4529181.6 3901125.5 7139625.8 7028503.6 5138952.2 5855162 6019852.2 5142805.4 5935945.3 5960077.7 5588807.6 5227973.7 5524633.4 7102834 4387212 4908973.5 6893223.9 5784785.4 6609969.5 5619630.2 5344102.8 6793604.6 4085796 3898644.8 5370121.6 6177736.4 4299483.4 6729015.2 5684369.3 4755577.5 6726849.7 5534824.3 5546149.1 4089612.5 6001224.8 5461851.1 4649438.6 4908939.4 5192676 4389360.5 5027666.3 5939865.4 6269697.5 5522317.4 4049815.2 3951279.3 4089371.5 3569539.1 3077860.5 4414280.5 4598624.1 5991402.2 4509349.3 5953959.4 6549081.6 6122184.3 5391482.8 6246989.6 6338891.9 6643686.9 4575446.8 5657870.5 6132884.6 4353800.1 5809251.4 5697982.4 6047569.7 5865251.8 5149406.7 6237681.4 7006976.2 3559781.8 6038544.4 5796192.5 6074613.5 4658269.5 5023460.4 4961023.7 5247704.8 6171276.1 5196255.3 5199999 7184910 5709468.6 3607075.8 0 5031348.6 5414860.4 5163342.3 5960328.6 4830641.2 4751601.9 6581645.2 5747014.8 3868541.8 4474102.8 2258469.5 3342697.5 4683119.6 3965533.4 4178949.8 5567584.8 4750211.1 7753095 5595633.2 3946023.1 4435415.5 5694106.1 6767758.3 4645516.4 5814755.6 5098482.6 6167647.5 7087216.7 5447735.3 6377441.5 5862862.8 4151245.8 4671370.4 6411828.6 5237961.7 3841676.4 4573337.8 5780443.7 5156340.7 5691167.6 6231623.2 5398658.4 6003081.1 5250217.7 6961291.6 4744362.5 3960654.5 5581800.3 6179511.9 5751986.5 6177781.3 6675964.3 5250372.4 5019192.4 6443396.2 4528061.1 6730210.6 5128753.3 5263921 4295461.8 2958127.2 4605671.8 4369807.1 3664545.5 5015547.4 5902907.6 5749265.3 5375896.4 5634767.9 4907456.6 5399759.7 6722303.2 4310486.3 5515051.3 7201005.2 4702071 6229422.4 5627654.5 6458357.3 6751562.1 6508719.4 6116593.4 6257754 6282556.4 4269701 3414188.8 5300066 5604596.7 4920089 5357908.3 4283009.2 5598857.6 5815380.9 4537592.2 5445899.5 5400973.3 0 6010282 5766064.2 4458813.5 6997420.2 7181324.2 4844825.1 4499321.3 5204404.3 3512651.2 4191833.8 3106973.9 5940324.1 596.8658_65.6 - - - - - 596.8658 65.6 4 596.9574_60.2 0 1311034.1 4190532.8 4129316.6 0 0 0 0 985443.2 1865020.7 0 1868103.2 0 0 1191250.1 1619476.6 0 1966543.1 1361005.7 1587015.5 1441346.4 455725 0 0 1454602.1 2962505.9 3578119.1 3162626.8 0 0 710123.9 0 2267201.5 630197 0 0 1030262.6 0 982911.8 1703174.4 0 0 1048832.4 0 1786676.5 0 2674316.5 1287754.9 3516776.4 3803725 1355030.2 927784.1 3921003.9 3608668.9 0 0 987550 1516162.6 0 0 0 0 843387.8 0 0 0 0 2087940.3 0 0 0 1341095.5 1036740.5 0 3061751.6 3072073.4 0 0 0 0 591456.1 0 0 2617424.3 0 1947581.1 2119124.9 0 1458125.3 2338423.8 0 0 2553263.8 0 1140556.9 0 1025075.3 3973234.3 2365645.8 1413915.1 1180063.6 2499800.1 2768368.8 0 0 1950462 0 993919.4 0 0 0 0 0 0 0 0 1327718.4 0 0 1829595 0 1038269.6 0 2852491.4 0 0 0 1180676.7 2194095.5 0 1377205.5 1733184.5 1371736.8 974649.2 0 0 0 0 0 0 0 0 1673509.4 1355951.8 1979371.8 0 4269464.3 5610414.6 1549070.1 1501584.2 4439137.4 1773387.9 1049491.5 1440339.6 0 0 2588265 1449382.4 1492637.4 1591898.9 0 2125450.1 1210301 2411985 0 1631586.6 2101739.5 1740885.6 1103096.8 2547369.2 1440366.2 0 1098490.5 3650657.2 2247722.7 0 0 938095.4 1988700.7 1369638.4 1508699.2 868049.3 0 2004253.8 2512406.4 1407956.9 0 1924877 0 0 1306254.8 1392633.5 0 1050784.7 0 1711585.3 5824254 4885806.1 1567900 1397074.6 3720560.8 2579600.3 949773.7 0 1731468 0 0 0 867549.6 1674107.4 2435029 0 2281676.4 1346060.7 1823500.9 0 2115748.6 0 2185785.3 1751513.9 0 0 4078281.8 4594246.9 1037583 2069097.7 0 0 246665.2 1620200.8 0 2107275.2 1297306.7 1470942.1 0 1675777.9 1084653.9 0 0 0 0 0 767148.9 3390763 2939403.9 730627.4 0 596.9574_60.2 - - - - - 596.9574 60.2 4 597.3016_48.5 381615.9 0 98214.7 8488088.6 577169.4 557478.5 1378384.7 1718760.5 312592.4 390034.4 428251 519595 551063 1532352.5 264384.7 224543.2 0 265947.4 538944.9 1299637.8 0 334672.3 285333.4 1680433.5 823028.7 0 0 1529504.3 1295134.9 1424524.5 0 2385676.5 3612467.5 0 2255338.7 331238.9 281325.2 144196.5 2526821.9 611410.8 349387.5 429714.3 1326027.7 422002.9 522055.1 783409 1294711.8 3252295.7 0 2961205.8 0 0 0 0 580169.5 3528898.5 282186.5 366203.9 370556.6 0 154206.2 1106993.7 1908435.1 508070.1 173318.4 7021770.9 934150.5 130502 1817152.1 0 372885.4 0 1170732.1 0 0 0 0 0 150916.2 0 884174.1 0 5292628 424972.7 364191 206888.5 463958.6 684464.6 1775183.7 656259.5 913171 1309987.9 526405.8 0 385574.1 2847068.2 0 0 0 0 0 0 0 0 0 0 11757.3 2365669.7 193457 0 1205020.5 368051.7 1015116.6 0 192644.1 567814 861536.7 505078.9 879327.5 262993.3 2721386.5 1864112.8 784476.9 1354020 0 80387.6 51075 0 234923.8 2181104.8 2540143.6 2286610.1 6926758.5 347971.2 521725 153633.9 1684057.2 0 431906 1610681.5 1378262.5 1364010.1 9095.6 98285.8 369986.7 3150332.5 0 0 0 6672443.3 3418785.5 765148.7 246053 386442.9 0 1452899.9 1189000.2 0 1291336.4 252186.5 2365974.5 1942390.9 286960.1 0 1281221.8 6965722.1 60788.1 663370.6 950443 96673.1 0 0 2318654.2 1417983.1 752860.4 1514574.4 948017.8 0 637586 1558768.7 178308.2 3243601.5 163060.8 1599290.1 749949 43500.3 557989.7 203581.6 3011509.4 1172924.7 218796.8 860144.6 934638.2 9031.8 352689.7 715923.2 0 0 0 0 2383333.8 319907.5 309061.5 539411 2730984 877362.8 0 0 0 320324.1 308888.2 652046.8 0 871040.8 2793090.2 0 0 0 339660.8 438112.3 0 0 0 0 465231.6 0 615285.4 562523.5 971169.6 2046290.8 0 3067046.1 450776.9 1450149 0 0 1619653.1 5376298 413623.2 850158.5 7538867.4 1555360.1 0 313990 684116 0 497989.7 597.3016_48.5 C05177;C06511;C06515;C08780 Berbamunine;(1S)-1234-Tetrahydro-1-4-2-hydroxy-5-(1R)-1234-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinylmethylphenoxyphenylmethyl-6-methoxy-2-methyl-7-isoquinolinol;Guattegaumerine;NN-Dimethyllindoldhamine;Magnoline;Salannin M+H;M+H;M+H;M+H Multiple NA;NA;NA;NA 597.3016 48.5 3;3;3;3 597.364_28.8 0 0 0 0 12767847.7 0 0 0 0 6058873.9 1980761.8 9184919.5 0 777402.4 0 5865319.4 10701797 8660374.6 0 0 4645133.4 14221276.4 233250.7 0 17868397.2 0 0 0 0 0 18123524.5 0 0 4830152.5 0 793598.9 0 0 0 0 2419152.3 8773877.2 0 3262649.3 2945484.6 0 0 0 0 0 0 0 0 7599390.5 0 0 0 0 0 3480489.5 0 0 0 0 0 0 0 0 0 1342674.2 0 0 2023609.3 0 0 0 513313.7 3764857 0 10376142.5 0 17740208.9 3186375.7 0 0 0 0 0 2124111.7 0 0 0 0 0 0 0 7936330.2 0 0 0 0 0 0 14471535.8 23966990.9 17589622.7 2863675.3 0 0 5128282 0 10406639.2 0 549379.6 0 0 0 0 7524335.4 0 5499386.4 5028533.6 1591169.2 0 2709271.5 0 5704861 5432462.2 0 2256813.9 0 0 2718482.6 0 0 0 0 0 0 10180883.7 0 0 0 2265864.5 0 0 0 0 0 0 0 0 0 0 1294058.6 0 0 8573973.6 1726206.1 4785779.5 0 0 0 3756790.7 2991363.3 0 2411694.1 0 0 0 4929347.4 12623768.5 5300153.7 0 0 0 0 0 0 0 0 0 0 10321252.2 1340699.4 0 0 6294384.7 7425094.6 0 0 3124653.3 0 0 0 0 0 0 0 0 0 0 0 0 2828902.6 0 8685770.1 3704761 3926003.8 2761640.5 0 0 5531345.8 0 0 4762967.5 7730873.9 28515285.5 0 0 9436379.3 6604141.8 0 0 14043516 7473695.8 1482591.9 0 5092587.7 0 24041147.2 0 0 0 0 0 3563645.8 5639522.6 0 0 0 0 4540675.1 0 0 0 0 597.364_28.8 C05789;C09144 L-Urobilinogen;L-Stercobilinogen;Stercobilinogen;C-Curarine;C-Curarine I M+H;M+H Multiple InChIKey=VKGRRZVYCXLHII-UHFFFAOYSA-N;NA 597.364 28.8 3;3 597.4479_25.9 0 0 0 0 3462223.2 23496694.3 22381118.3 14508846.9 13457955.2 0 3791349.5 13657605 0 2286713.9 10298431.2 10084262.8 4331309.3 0 5579910 4755814.4 0 0 15838062.8 2737479.9 4897368.2 0 0 5150320.4 6995474.1 4691879.5 0 18526684.8 15695148 6687654.8 0 7109111.7 3975489.7 7799987.8 9370114.4 0 6218831.3 19160366 8064030 2676644.2 12329867.1 27188608.9 7822567.2 6572037.5 0 0 0 0 0 0 5887081.6 6737201.5 3410867.4 4469021.6 5684027.6 0 0 0 6785832.5 5455017.8 0 0 22175770.1 0 9040321.8 0 0 0 11126491.4 0 0 0 0 13744696.9 9579027.8 0 0 6941346.9 0 6344513.2 20168444.4 26553456.8 17903172.9 3108395.4 0 0 5400111 6414132.1 5556770.7 2700506.3 6239601.1 12853661.2 23402855.7 0 0 0 0 0 0 13856931.9 0 0 0 2091807.8 0 10292373.6 0 6938881.8 0 10479306.8 8029046.8 4939832.6 15305956.6 0 2212966.4 17083042 3538328.8 0 12230695.9 0 11452792.5 0 0 4818182.4 4956562.4 14089600.1 0 12453247.2 3797663 0 0 5481764.2 0 0 14019576.7 0 18229589.9 4543699.4 0 0 17419470.2 0 0 0 0 0 0 0 6792996.1 0 7106996.3 0 0 0 4591923.6 0 7783175 29088073.7 5393136.1 0 0 0 16399549.1 6403606.1 18333488 2302603 7269784.6 9369704.7 6489082 0 0 0 3285294.8 4301912.6 0 7768392.5 24347421.8 3888036 6552104 3910770.3 7284413.8 0 7146021.8 5819742 0 4526683.2 16157030 0 14945369.9 15035805.9 9395168.2 9650422.2 0 0 0 0 0 0 6755531.2 28017680.5 12705343 7554367 0 7658652.8 13870227.5 3325594.4 8728472.8 12657726.6 14587308.4 6514524.4 5252635.5 7496737.3 12904223.1 3616285.2 0 11404038.1 10073598 9688244.3 0 0 33121872.6 0 0 5696426.6 5451559.3 0 0 0 0 6576595.9 0 6503294.2 12204426 0 4133677.7 0 5299538.7 10543516.6 7123129.8 0 0 0 0 597.4479_25.9 C20623 Caldariellaquinol M+H-2H2O Unique NA 597.4479 25.9 4 597.4875_27 0 0 0 0 0 0 0 0 0 0 0 0 2181205.1 0 0 0 3468738.2 0 0 3652057.6 0 0 454249.4 6186402 1938009.8 0 0 0 0 0 4982318.7 0 0 0 0 4980837.8 3430847.5 0 0 0 0 0 702291.8 4120772.4 0 0 12053438.2 0 0 0 0 0 0 0 3998607.6 0 0 0 0 0 0 0 0 2268370.5 3120173.9 0 0 0 0 0 0 0 0 0 0 0 0 0 2582924.6 0 0 0 0 0 0 0 0 3060741.8 0 3252877 0 0 0 0 648914.6 11396765.5 0 0 0 0 0 0 0 0 3078084.8 4226260.9 3447685.4 730466.7 0 0 0 0 0 0 0 0 0 0 2258386.6 0 0 3300640.4 0 0 0 10656450.3 0 0 1768970 0 2048850.7 0 0 0 0 0 5280590.8 0 0 9367089.4 0 0 0 4904082.1 0 10099501.6 0 0 0 0 0 0 0 0 0 0 0 4775991.1 0 0 0 0 3584058.3 0 2135804.6 0 0 4179928.2 0 0 0 0 0 0 0 0 5721535.4 0 7348380 0 0 0 0 0 639525.9 0 1206154.7 0 0 0 2423213.7 0 0 0 0 2428633.4 0 0 6959820.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1009549.3 7544128.7 0 0 0 0 1217541.3 0 0 0 0 0 0 0 4908810.8 3159288.5 0 0 0 2122905.7 0 0 4596528.9 0 0 0 12074761.3 0 0 0 0 0 0 3031337.1 597.4875_27 - - - - - 597.4875 27 4 597.5077_26 10268022.6 7485889.6 9645442.7 8489916.6 27465730.9 85047040.8 25267372.1 13761657 39695365.1 86438153.3 26979099.2 33441880.2 8684082.1 12518111.7 32853849.9 12562927.2 7670927.9 43767656.3 30292246.4 19479833.2 29758400.6 28279406.1 21989204 7340882.3 23886228.1 8488323.9 8117729.4 26949033.5 27976139.9 26805365.8 9253506.1 12744002.8 27504834.5 18555282.9 11888760.7 14815046.2 10127935.7 23369102 46259986.5 13559555.7 18992983.9 37871003.5 58040087.9 10539565.5 55727206.3 79515388.1 16383159.5 44141082.8 7591613.3 9377347 11394620.7 13261149.1 8263480.9 7023981.6 13190874.6 15307599 14021341.2 13558927.7 34824232.7 76996879.6 10257035.7 40517711.4 16402288 11415186.5 7439241.7 37499905.5 21789785.1 23117725.6 58781009.4 24541443 35959724 33282229.9 22927066.3 12650403.7 11801708.9 9097006.2 14429165.2 26364613.4 59234147.5 25480136.6 23466296.7 15773068.2 20404049.7 15930369.3 11921044.5 15404271.2 15062134.7 13494073.2 64238167.7 16279059.3 12820253.6 19240751.2 13429905.6 6935177.3 17682503.5 54511405.8 95824876.3 5027886.4 0 12533178.9 8043570.2 6509519.7 16027034.9 12400249.5 73419536.9 42431865.5 22943530.9 10520185.4 43771688.5 42897697.1 29555285.8 43826972.4 47347514.8 12485378.7 31251402.5 4728880.4 23094270.4 30105825.5 8999561.9 54488729.6 8360364.4 42111419.4 36677409.8 4530662.3 54604628.2 7608571.8 21883511.1 27835475.4 11670671.1 18747408.5 11915728.3 34747976.7 7311848.7 61223251 16918877.1 11667863.8 12012703.1 0 38741570.4 21187932 27567424.9 16588636 9719436.8 308257.7 46667603.8 12285839.8 7822928.1 6603166.3 19404265.1 13955374.9 14260825.9 0 34347930.2 7830270.5 8941195.2 14498814.6 23145956.7 29006986.2 29281977.4 23893567.5 36729883.4 18147111.4 21076843 43033078 8852526.8 33158037.4 10265972.2 18868349.5 91227483.9 21156507.7 28740885.2 16428635.1 34893433.4 14295761.3 0 10219710.6 36653786.8 18346588.7 18897366.4 32331151 116927008.1 19001870.6 13972483.9 14066806.8 13606971.7 16972392.5 13072017 18630613.3 12304509.5 20789768.2 14215616 13772745.2 47162829.1 15916659.3 15791463.4 25293468.7 0 0 12336665 8750538.8 9139731.9 0 18864775.6 95375062.9 37428730.1 17983680.2 34738828.7 24433974.2 10451119.4 23674891.9 27068687.2 29285839 63274124.1 9753790.8 22210218.7 14416090.4 30935856.7 13827023.4 18867265.5 46881234.6 17961186.3 32141220.3 4018150.3 0 92001173.8 29352345.7 12163618.6 19267007.2 16283156.9 46906347.3 22820982.9 51610700.8 13060400.5 11748090.2 0 20730098.8 30549069.7 22535816 18232779.8 28120250.1 11427590.2 17929287.6 7191770.7 0 0 9512054.7 10736941.7 597.5077_26 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 2M+H;2M+H;2M+H;2M+H;2M+H Multiple NA;InChIKey=WBHHMMIMDMUBKC-XFXZXTDPNA-N;NA;NA;NA 597.5077 26 2;2;2;2;2 598.291_43 0 2559741.5 4112737 3696781.6 0 0 0 0 0 322125.2 4100513.5 0 0 0 0 0 0 0 1736341.7 0 0 0 0 531035.7 0 5970285.3 3953644.2 1168824.5 3090699.6 4189849.8 0 0 1952239 0 0 3310821.9 886484.9 0 0 0 0 0 0 0 0 0 0 0 4685549.6 4878939.4 4021665.7 3612658.5 3099589.3 2867886.5 0 0 0 0 0 0 0 218865.9 0 0 0 0 0 0 0 0 1396590 0 0 0 4121577.7 4322138.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2557349.6 0 0 0 0 0 5170516.9 4137655.5 3530561.7 3566236.7 3221745.7 4262274.2 0 0 0 0 0 0 0 0 0 0 0 2074210.5 0 1350295.3 1235527.1 0 0 0 1118079.5 0 4448860.5 0 0 0 0 3009840 0 0 611724.8 0 0 0 4574663.6 0 0 0 0 0 0 0 0 0 0 4335652.1 4378003.6 4061473.2 3411375.2 3689563.5 3010372.6 0 1242152.9 0 0 0 0 2300690.3 0 0 0 1375034.5 0 1156791.5 0 0 0 1990222.4 0 0 0 0 4079686.3 3416864.9 1881310 1058846.9 0 0 0 5955331.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7038287.5 5435424.3 3728754.3 2879800.7 3959415 4812721.6 0 0 0 0 0 0 1592758.5 4826383.5 0 0 0 0 0 0 0 0 0 0 0 0 5138209.7 4585498.2 0 0 825206.7 0 0 0 0 0 0 0 0 0 0 0 926794 0 0 0 0 4361988.1 3029099.9 4430501.2 0 598.291_43 C00831;C00832;C05775;C09418;C17588;C17712;C18753 Pantetheine;(R)-Pantetheine;Paromomycin;Paromomycin I;Aminosidin;Catenulin;Hydroxymycin;Monomycin A;Zygomycin A1;Neomycin E;alpha-Ribazole;N1-(alpha-D-Ribosyl)-56-dimethylbenzimidazole;Daphnoline;6-Deamino-6-hydroxyneomycin C;6-Hydroxyneomycin C;Neomycin Y2;Paromomycin II;Neomycin F;Oxadixyl 2M+ACN+H;M+H-H2O;2M+ACN+H;M+NH4;M+H-H2O;M+H-H2O;2M+ACN+H Multiple InChIKey=ZNXZGRMVNNHPCA-UHFFFAOYSA-N;InChIKey=UOZODPSAJZTQNH-LSWIJEOBSA-N;InChIKey=HLRUKOJSWOKCPP-RYSNWHEDSA-N;NA;NA;NA;NA 598.291 43 4;4;4;4;4;4;4 598.4525_25.5 0 0 0 0 0 8032767.5 7238247 3662008.9 3278344 1746185.5 427928.1 3524509.5 0 0 1643200.2 0 0 0 0 0 760998.4 1182907.6 5602782.2 0 0 0 0 0 0 0 112194.4 4635410 2851602.4 0 0 2306376.8 0 375663 0 0 2495304.7 4589291.5 0 0 3713802 5795679.9 0 0 0 0 0 0 0 0 0 1945754.4 0 0 0 0 0 0 2788327.4 1297804.1 0 0 7597394.2 0 2036718 0 1217562 0 4449452.4 0 0 0 0 4567630.8 0 1334185.6 0 1422220.8 0 1968858.3 6896940.1 8832090.1 5385742.1 0 0 0 779254.4 0 0 1246166.3 1513334.1 0 4346682.4 0 0 0 0 0 0 5124152.7 0 0 0 0 0 0 0 1142209.3 0 0 0 0 3869047.7 0 301946.8 5179493.8 0 0 3508006.8 0 0 0 0 0 0 4532683.7 0 1846165 0 0 0 2342315.9 0 0 2525435.8 0 3842864.4 1524317 845129.4 0 0 0 0 0 0 0 0 0 0 0 1746200.1 0 0 0 0 0 0 6143402.7 0 0 0 0 3290145.1 0 6612075.8 0 841033.1 2029813.1 0 0 0 0 0 0 0 0 0 0 0 656479.8 2673880.6 0 2420538.2 2079676.2 0 218845 7452237.6 0 2756335.3 3320640.6 2858972.5 0 0 0 0 0 0 0 2365550.6 8308701.6 3418769.3 1331151.5 0 1387317.3 2321993 0 0 2997960.6 4328446 1633777.8 1675726.3 0 2984883.7 0 0 2730027.3 0 0 0 0 9621716.6 747324 0 0 0 0 0 0 0 1385621.5 0 2126709.5 5008602.3 0 0 0 0 3094606.2 1849292.1 0 0 0 0 598.4525_25.5 - - - - - 598.4525 25.5 4 598.5117_26 3423466.3 0 0 0 8966077 34895664.5 8199205.9 5074744.7 16335072.6 28854255 9112915.7 11865529 3558301.1 4229557.8 11772607.4 4220200.3 2414112.1 13890781.6 10845690.8 5671350.1 10436937.4 8360200.3 7450495.4 2401804.4 8356250 0 0 6396699.3 9958876.4 9098686.4 4754682.7 3757781.2 9271462.5 6800468 4560615.4 5035033.9 3575347 6487550 17607646.6 4115102.2 7214480.1 15846282.3 20999200.9 4789534.8 18777241 33401893.4 4694093.9 18251162.4 0 0 0 0 0 0 5029230.8 5312056 6172871.7 3897926.2 13675517.4 27405002 3504409 15137348 4915708.1 3897504.7 2888696.9 12448479.3 6222115.3 7776978.2 22310945.5 8389179.8 9927146.4 11061413 7573468.2 4356976.1 0 0 4916626.3 8096416.3 24236027.4 6693795.5 6723227.7 6113286.5 6323708.5 4422631.6 0 3683523.9 4902594.5 5089222.4 24268185.5 6406529.4 3344457.1 7419279.5 5473580.2 0 6425639.1 22477579.8 34908777 6518778.5 0 0 0 0 0 5584764.2 28609894.6 16233325.8 7812622.2 4595686.2 14955697 18396913 8372607.6 15307889.6 16854731.9 5487882.1 12084903 1501405.7 6082654.3 8775748.7 4855874.7 17940800.5 3166749 15897030.9 17301814.4 0 23588812.7 5517952.3 5931740.2 10124983.6 4825204.2 7382302.2 4154706.7 13096953.6 3689206.1 20832215.1 7235493.1 2999259.3 3298396.3 0 14162523 9382824.1 10861858.6 4499176.5 3578673 0 20785302.6 6827921.3 0 1610449.2 5765156.5 0 0 0 12800737.8 3216645.3 0 5748535.2 9028255.8 10766435.2 10605143.4 8209758.6 13097971.6 6803843.1 8800196.7 14697373.4 3743100.6 11715670 4863391.6 6548921.9 34149161 8123761.1 10596029.1 7116001.1 13146171.9 0 0 3188063.4 14570750.2 7442398.6 7821117.3 13105072.3 46069386.1 7467741 7212399.7 4511058.1 4275284.2 6238476.7 3817019.3 6292979 4146593.7 7382492.9 5779466.7 4906378.6 17050920.7 6050107.3 6271728.2 8811753 0 0 0 1541544.2 0 0 6978784.8 36748725.5 15242771.5 5555981 13405192.7 9021709.4 3940016.2 8830526.8 8843118.3 12714618.5 25355729.5 4775988.2 8761345.9 4871786.6 9380349.4 6012687.8 5928494.7 17949569.3 7956960.2 11835552.9 0 0 36934835.3 10194259.2 4742059.3 5089056.6 5578090.6 17225845.7 7663995.4 18986915.9 4463101.1 4881969.6 0 6144129.6 11515346.2 9295188.3 6690870.1 11850724.2 5071707.5 6322537.2 3492257 0 0 0 4760154 598.5117_26 - - - - - 598.5117 26 4 598.7252_56.7 7622079.7 0 1043801.5 8817.7 595082.9 166308 0 2027015.2 1981396.3 2170345.1 1085784.9 79215.9 2698916.4 430538.2 99164.1 2115624.4 1306281.2 2148399.3 243328.2 571546.6 2255128.5 0 0 3604272 5880094.5 2468776.2 2455090 2797002.4 1866546.5 71310.3 0 2797772.8 36547.9 3142857.8 3336668.4 945643.1 4936776.7 107892.4 694856.3 174047.1 60021.5 1453250.3 2594478.4 0 383373.8 2362268 0 3830908.2 1057634.3 1243949.5 0 0 1337101.2 0 589342.6 376776.8 0 3142264.3 2394707.4 2735769.2 4241880.7 362564.2 0 730821.5 333791.1 3745134.3 1394217.2 0 1675858.4 0 0 0 1491447.7 0 0 4022743.5 0 0 5240244.5 0 0 1841325.3 1196614.9 2740993 0 982014.8 3421097.9 1687665.3 0 3235286 0 0 0 0 0 27373.8 0 0 0 0 0 0 0 0 1130053.1 9816636.1 1646604.4 1870419.4 0 2341104.1 0 1257274.8 1712366 1114309.8 2138321.4 1057451.5 1312738.3 0 0 0 691956 0 1637945.1 430463.8 581208.8 1600709.8 1764470 1196974.4 1431249.8 3811360.2 5495231.1 576705.5 2207215 0 2674480.5 0 733492.4 0 991062.1 0 593761.9 1054799.1 1063228.7 0 1191151.9 636316.9 0 0 0 0 0 0 9340910 0 0 524825.2 0 847550.2 0 431626.4 2106504.4 1756915.7 0 0 2840313.1 1747242.4 0 0 500872.1 0 0 1634258.5 532578.8 783711.5 0 0 810941 0 1162763.4 2206618.4 425655.8 1645432 0 1707536.7 1024179.8 0 1683133.6 0 1840951.7 0 0 0 0 3333543.7 0 2713608.2 0 0 0 0 0 0 2301397.6 0 3826292.6 4328372.4 1781117.5 1827472.2 0 883912.5 0 2105665.2 0 0 0 0 426606 1340884.4 718035.3 3909174.5 3981088.3 500513 0 0 3812193.8 81763.5 1461998.2 4591720.2 0 0 1313917.7 540492.6 815233.8 0 0 0 663472.5 5780722.2 0 0 0 16908.8 0 1772407.4 0 0 0 598.7252_56.7 - - - - - 598.7252 56.7 4 598.9543_60.3 0 1607395.4 474761.6 2205772.7 0 0 0 0 0 0 0 0 0 0 0 4483272.5 0 0 0 0 0 0 0 0 0 365000.4 2446168 0 0 0 0 0 185168.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264306.9 966036.3 0 61892.2 2132303.6 1801169.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1466150.1 2421823.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281815.5 0 130265.2 0 0 1854883.2 1017977 1039593.2 0 1067841 865210.4 0 0 0 0 0 0 0 0 0 0 0 0 0 777578.6 0 0 0 0 6079785.1 0 1590171.3 0 0 0 0 0 0 0 0 873123.1 4276844.3 0 0 0 0 1307521.4 0 0 0 0 0 0 0 888812.3 1625579.5 2023875.3 0 741797.3 1084281.3 0 0 0 2425536 0 0 0 557616.5 1928462 1122415.5 0 0 0 1816798.9 290765.8 0 755925.4 0 0 0 7684899.2 1058543.3 1140383.5 0 0 0 0 0 0 0 0 0 0 0 0 315118.8 0 0 0 0 0 1785697.8 0 0 1485668.3 1248125.5 0 0 1199123.4 1727355.5 5744334.2 0 0 0 0 0 0 0 596109.5 0 0 0 0 0 0 0 0 0 0 0 1401858.4 1903918.7 0 0 0 0 0 0 0 507910.3 1371112.4 0 0 0 0 0 0 0 714086.4 0 0 1192755.4 635804.3 0 0 598.9543_60.3 - - - - - 598.9543 60.3 4 599.2493_30.3 0 0 3423607.4 4183284 8049453.8 2929436.3 4014277.6 4481914.1 6430707.6 14914658.4 4696512.8 8652016.5 12438006 7946998.6 8889707.6 3606331.1 7194924.6 16336053.9 13810902.2 6391530.7 14260453.2 7216969.1 3868367.5 6630337.9 4337879.6 3686521 3489272.4 6494671.1 7492392 3483349.5 9070054.9 3612393.1 6935776.7 16036490.1 5017356.4 7818496.7 6213814.9 5278298.2 2580387.8 16634537.3 5896150.6 8438104.3 12533036.5 4225296.3 14264888.8 4568500.5 4264097.1 2632324.9 3934546.4 2931553.5 0 1404971.1 9665951.6 11871616.3 4859992.1 5594828.2 8339573.5 6730389.6 5993323.3 3984013.5 3804250.6 9966698.7 7004755.5 7176844.5 6352632 7595403.5 6472448.7 4600362.6 14332272.6 10489043.9 6968920.4 7938660.4 7553902.2 6135995.6 7171946.1 9045485.5 3821608.2 8585290.4 12116128.8 7070768.3 14672450.5 6501860.5 2592185 2164708.8 9762929.6 5278718 10670233.4 5912883 2574974 2034818.3 898881.3 13828494.5 216062.4 2901402.2 3846860.9 13150363.1 14691651 3246269.5 3361798.6 0 0 3732136.6 3195582.2 4430986.9 6738154.1 5753049.1 6591683.2 6033172.3 4334672.3 7774313.7 7964617.9 5679913.9 13857448.4 6481173.2 11941663.1 6326898.3 14337001.6 9254626.8 8492372.4 4865129.3 15211004.5 12919800.4 5177615.4 2665688.7 8375607.9 10340539.9 973528.7 2126164.9 6872263 4719670.9 3404895.7 18362185.9 6991343 5845493.3 5259014.9 16144035.3 7801727.9 0 2393682.2 4224421.8 5180178 10455895.5 12232746.5 3104780.4 5667239.3 11763201.2 13318083.6 9371408.6 0 0 6966431.8 0 4197115 8096577.6 7572697.9 2217350.7 1778881.2 4185370.4 2310404.4 4992730 7923481.6 6290100.8 4234042.7 5291832 18182049 7035724.2 7710713 6262594 8318448.5 2267640.3 5141689.1 3391949.6 12679626.6 10262259.8 5083996.6 21217571.2 7980564.2 5631307.3 12249189.1 8291721.9 8202616.8 7205132.4 6158187.4 13356251.8 6810267 2837447.7 12714222.8 2158418.6 8524278.3 5324760.7 5676184 2486779.5 8059805.8 8951772.8 13579105.1 5367260.3 5704238.5 0 0 0 6374738.1 7880522.7 11541345.8 3066569 7089071.8 10812705.4 4099687.1 5064619.7 7842166.2 4838634 2274056 3162764.4 5988402.1 6893197 4687822.3 6857065 17120666.3 16278495.5 5514524 9015909.3 18172497.6 6269354.3 7252577.6 2876024.2 3570786.3 4663404.4 11440566.1 4092687.7 8037705.1 14117508.3 15079621.9 6941715 4675148.2 5765271.7 0 7029903.8 6478557.1 5891202.9 5776376.8 5342675.6 4084751.9 8898053.4 13473794.8 2212990.5 6228486.8 0 1073219.6 599.2493_30.3 C04536;C20666;C20667 Magnesium protoporphyrin monomethyl ester;Magnesium-protoporphyrin IX 13-monomethyl ester;Mg-Protoporphyrin IX 13-monomethyl ester;Magnesium protoporphyrin IX 13-methyl ester;5-Oxo-delta-bilirubin;15-Oxo-beta-bilirubin M+H;M+H;M+H Multiple NA;NA;NA 599.2493 30.3 2;2;2 599.4657_26.6 0 0 0 0 4630913.3 16193302.9 6204081.2 8755963.3 12235259.9 14750611 3557849.9 7453931 0 1536419.3 4828981.1 2273553 0 3242520.9 4998576.2 0 0 4128892.3 9604462.8 0 4544500.7 0 0 0 3163342.2 2911618.1 0 6196437.7 0 2992005.1 3380634.5 2366130.6 0 3500803.9 6290492 0 4324036.8 5685940.8 16060170.3 0 9794469.3 15356163.2 0 4287473.8 0 0 0 0 0 0 0 3597184.9 5549852.8 2806456.4 3964883.3 6178161.7 0 0 5554667.4 0 0 0 11759008.2 3356428.9 4180782.8 0 3404335.3 0 6884512.4 0 0 0 0 10780385.9 6738503.6 4048863.5 3677826.5 0 0 4089877.5 7689188.1 11808594.6 5286507.8 0 0 0 3753376.4 3126656 1977714.8 0 4471287.5 19601173.4 17231080.1 0 0 0 0 0 0 6793789.5 0 0 0 0 1227331.1 0 0 7434913.2 0 0 0 0 3053077.5 0 0 9604634.1 0 0 7035839.9 0 2960095.9 0 0 0 0 6056913.1 0 11743393.1 0 7131822.9 0 0 0 0 4840420.9 4005947 4481593.8 0 0 0 13623866.4 0 0 0 0 0 0 0 3436847.5 0 1779921.4 0 0 3299337.1 2139051.9 0 4076619 5190898.6 0 0 0 20989457.5 5958307.9 0 11578735.4 0 3604384.7 5281974.4 3352498.7 0 0 0 0 0 0 9852107.5 13447858 3776830.1 0 0 0 0 0 4123084.6 0 4272733 5936611.4 0 5775132.7 4849871.1 6091257.4 8877725.6 0 0 0 0 0 0 4265483.8 21678433.1 7389739.9 5888683.9 3593025.4 0 6874669.2 3603908.1 0 4071354.5 7032953.6 0 3326700.6 6011236.1 7364695.3 0 0 8832653.4 9640717.8 6070736 0 0 17825733.4 5054824.2 0 0 3210577.2 3527257.4 0 2957950.1 0 4617623.8 0 2781077.5 7693676.2 0 0 0 0 5644465.6 4972710.2 0 0 0 1958978.1 599.4657_26.6 C07553 Vecuronium M+ACN+H Unique InChIKey=BGSZAXLLHYERSY-XQIGCQGXSA-N 599.4657 26.6 4 599.5035_27.9 12083480.2 10203553.4 15410482.9 14370416.9 6858303.2 0 8105403.4 15968316.6 7453444.3 0 6925750.8 8736560.2 12414336.9 5293988.5 11951759.2 20152025.9 24152853.3 10414120.4 7318763.5 25279496 16223583 13922885.9 8975967.8 17873118.1 13659740.7 17342538.7 15992856.8 5697616.7 17325522.8 6208957.5 30602949.9 17513487.2 15816331 15650776.4 0 18295174.3 20036092.8 14528505.9 17994956.8 23337614.5 12432785.4 14027667.3 14752934 33583953.1 14112246.1 10391582.6 40050594.5 23620295.9 22333479.4 24626016.2 19389426.5 10414058.5 10808214.2 9936975.4 16559967.4 7837377.7 9016147 8903450.5 8081367.4 0 10000629.2 13885701.3 0 13781746.3 10477305.1 13017844.3 12643692.9 15239686 14449737.9 31476054.5 16887551.9 25407036.4 10717396.9 5416153.2 16646288.8 19654105.5 19453738.9 0 21807370.1 11667999.5 12159543.4 11052532.3 4176878.6 15114561.2 13980074.6 20779554.1 17108926.6 18103367.2 12108721 42259406 6099555.3 12856393 10302965.8 9458050 16775582.8 27928526.6 29644948.9 18620310.4 16984538.4 16980743.1 10885555.2 15501017.8 16243278.7 6723949 24196913.6 27734375.4 21158138.1 9172351 29159445.1 19776472.1 13870874.7 7887258.7 16789654.4 15548720.9 12505015 10703778.5 16630618.9 14506488.6 12583233.3 14703508.3 11568112.9 14637491.8 11969019.5 16267159.5 19569143.9 36783784 0 16900071.4 16992245.2 27161650.5 10414785.9 10574831.5 12970654.3 8344972.6 10553171 9153648.5 24470056.6 0 14587133.2 34394951.8 6225734.6 13810504.4 15862929.4 21141961.2 0 26511891.2 3642781 0 9438645.8 15626551.2 0 15478337.1 13073610.8 7323570.2 3221715.3 8807082 12319929.4 10700446.7 11289350.4 15422809.6 6400762.3 14001686.6 15198560.8 19354335.5 9631132.3 0 16756695.5 20990389.7 7120719.3 11964862.3 20984321.6 6704590.4 6488708.1 16067364.5 22304664.2 12750269.4 19374753 15672274.2 29829180.6 11820941.8 0 9648850 22942368.8 18938486.3 27853920.3 9359527.4 20788739.8 8953752.5 20377113.2 8200487.9 18951622.4 9546452.2 35823241.8 29783566.5 22189400.8 0 5584590.7 0 23880272.2 10880035 13935130 12225179.5 11416342.5 0 13044602.1 6726351.5 15630845.9 24082439.5 9652953.2 7765290.6 12334171.3 17780904.7 5109995.3 11695894 39053637.7 14071967.7 11796250.8 23281290.8 10185290 19926585.2 15937837.8 20808519 13774763.4 13874362.3 5148078.1 16360584.7 7218606.8 29493990.8 22138094.8 9784381.3 25875095.3 12493719.7 15063318.3 15457333.8 0 29413479.2 8004955.2 20942511.9 8703954 31196582 12286138.1 13286887.8 13266381.9 17083029.4 14437903.5 17583919.2 19720648.8 599.5035_27.9 - - - - - 599.5035 27.9 4 599.617_55.8 3402610.7 1686049.4 1917201.3 1864163.4 1981205.4 2056761.2 3328451.2 2440448.3 2438542.4 2925548.5 3331802 2912926.6 3370428.6 2032925.8 3306196.1 2799256.9 3493055 3196963.7 3142396.3 2835966.9 2440439.1 2606551.7 2327812.6 2937830.1 3356163 2075726.3 2621626.1 3086430.5 2480179.5 3593186.1 3418004.7 2266526.4 2552767.6 2148366 3218110.8 2809587.8 2610870 2696546.7 2876079.4 2182315.5 3266537 3112786.9 2871530.8 2779431.6 2335306.9 2652481.5 2915384 2174597.7 1821970.5 3642994.9 2769082.9 2436904.1 2490388.1 3204838.1 3810616.4 3302093.1 3102199.5 3062534.1 2163988.1 2013949.6 2916464.6 2912902 2516871.2 3461603.3 2095911.3 3483451.5 2039934.7 2844355.6 3020574 2464147.1 2985124.4 2682616.7 2729916.8 2859779.7 2884735.2 2255524.5 2360918.3 2653165.4 2379403.8 2805510.6 3022548.8 2524868.4 2663326.2 3420761.9 3134896.4 2835599.3 3659183.1 3151317.8 3281048.4 1464540.6 3091995.5 3182202.7 2262297.4 2464547 2027263.7 2459520.8 2600399.5 2214863.9 1589286.9 2770192.6 3434266.8 2972677.7 2382390.3 3232612 2656752.8 2286900.5 2383617.9 2712512.8 2106981.4 2321452.1 2562956.2 2698180.6 2246495.5 3152004.9 3363994.2 1854273.2 2794772.1 3566402.7 1815119.8 3063038.6 3107329.8 2551371.5 2887745.3 2312628.3 2467975.8 2128837 3280819.7 1733097.8 2903928.1 2671695 2243508.1 2434200.8 2923722.9 2409343.8 2452907.2 3286570 2865180.8 0 2737804.1 2965501.2 2755088.9 2734298.4 2737009.7 2538721 3767152.7 3884932.7 2404083.4 1844995.9 3435597.2 2154348.2 1897623.5 1605995 2914218.8 2827493.7 1696972.6 2632998.2 3285245.9 2750363 2646665.9 3440565.9 2214682 2444278 2072121.9 2494834 2422428.1 2808777 3570826.5 3203679.5 3025746.5 2923591.6 2150506.9 2670337.8 1702552.8 3496764.2 1927395.6 2956352.2 3121950.1 2860744.1 2335104.2 2899024.8 3323241.6 2398368 2622190.7 3447689 3390326.4 2932196 2715858 3103940.3 2693114.6 2989963.6 3090406.9 2299873.6 2138744.7 2263832.3 2350891.2 2246790.1 3253375 3549224.7 2753717.8 2860650.3 1433295.9 2614109.9 3349360.6 2406314.4 2918550.4 3487549 2826046.6 3445952.5 2997369.2 2574879 3010994.2 3016492.1 2884937.8 3303680.7 2198417.9 3016239.8 3346723.6 2522344.9 2704127 3361036.9 3271190.5 3205887.3 2455206.5 1953556.2 2503818 3227354.8 3420216.6 2440827 2193501.1 3004128.1 2601723.1 2212226.5 3106199.6 2804128.3 0 1966044.9 1970599.8 2654671.7 2963110.3 2122537.9 2428621.9 2038057.7 2682879.1 2386599 1970167.9 3729954.4 2210316.5 599.617_55.8 - - - - - 599.617 55.8 4 599.9026_66.8 4034100 3834247.2 5032076 4450400.3 3914984 3434878.4 1914875.7 4128480.9 1082954.8 421870.6 595924.6 7898467.6 3308747.3 936578.5 2872440.3 2929694.3 4826147.2 4769957.5 2335713.2 4903147 3390695.5 2469207.8 1062474.1 2001482.9 3735080.2 2501296 3855474.9 0 4578187.2 1560421.3 3014175.2 4714319.6 2671257 1253906.7 3707359.9 2404204.9 6811515.7 1895787.8 1996767.3 2650831.8 2459899.1 0 3139103.8 3694877.7 0 4128413 6116653.7 4827462.9 4214338.8 7134159.9 5068046.4 4163241.3 12817786.8 0 3653975.8 2162545.8 3584223.9 3080543.7 2160034.2 4567631.2 3700721.6 3977142.1 4435555.9 4709835.5 3648294.5 0 3532154.4 0 1141239.4 3257212.2 2612148.1 3622330.9 3928765.8 2874623.9 5685115.5 0 1116882.7 0 3966903.5 2391925.1 3293971.7 0 4714298 2676811.4 0 3190403.6 1139183.6 0 3361404.4 0 0 4337927.8 3821510.2 2043224.7 4158477.7 2570388.5 2838264.6 2998264.4 3248352.9 3780175.1 3402761.4 5552262.1 9358457.6 0 5194399.6 0 4449927.6 3063776.9 3954307.3 4705120 0 0 5160850.6 2105759.2 4059947.1 0 3099010.7 0 1887550.1 4468216.3 819983.7 2552475 3868420.7 3124824 2668969.9 3754529.2 4182993.7 3472875.4 0 1655809.2 1272655.4 3342540.5 4502375.4 1232481.6 1807466.2 0 0 0 2221173.1 744753.9 2748517.9 3339489.7 2987885.3 3333955.5 1072594.5 2745759.4 3862271.7 0 7507524.1 4001981.3 0 0 3612347 0 0 0 936764.2 0 0 1601829.6 3781920.2 923418 0 2349533.6 3221072.9 2601044.2 1951117 3044294.3 3302538.6 0 1448441.2 0 1574869.6 7214597.7 3564609.2 0 2849012.5 7705059.3 0 5648073.4 4433819.1 595075.6 3643729.9 3271500.2 969806.3 4702268 0 0 0 0 0 6446773.8 4114838.2 4776462.6 2817576.2 0 5050565 4445816.8 4122344.3 2892680.1 4271741.8 2526818.8 5151302 0 0 8024395.9 5908257.4 0 0 3580223.4 7397853.3 2082696.8 2767112.1 4291672.5 2559344.7 0 922480.5 4964774.3 2293447.2 2625879.4 4571827.4 3895130.6 3068723.3 3747617.9 1271655.7 2849307.4 0 0 0 0 2738852.6 7009242.7 0 0 0 663208.1 4037401.5 0 2892664.2 1165239.7 3345912.1 4451446.7 3999360.8 3142234.2 2419083.2 2890643.7 3318176.2 599.9026_66.8 C05696 3-Phosphoadenylylselenate;3-Phosphoadenosine-5-phosphoselenate M+2Na-H Unique InChIKey=AZRLZPIFEZUZLW-KQYNXXCUSA-N 599.9026 66.8 4 599.9228_66 0 0 0 0 5517853.5 0 4657713.5 0 3776526.4 1497098.9 3826727.2 5015133.2 3290926.3 5049480.2 4775086.7 4105973.3 0 0 4207431.6 3520917.4 0 5312539.7 3705029.1 5189284.8 3958004 0 3891371.8 5487870.3 0 0 0 0 2719779.2 6527517 4276509.7 3877580.5 0 2912871.7 5594170.2 0 0 0 2742905.7 0 4631278 4916260.5 0 0 4027988.8 0 0 0 0 0 4011061.2 3335872.1 4602035.9 1930636.8 3692091.1 0 0 3258168 6182114.6 5674660.7 4481236.8 5620701.9 0 4289566.4 3160280.5 0 0 0 0 0 0 0 3844136.1 6392795.4 0 3133350.2 0 6759001.9 0 4119700.4 4690653.2 4212506.9 3831710 4906595.6 0 4824137.9 5522679.7 0 0 4108214.3 0 5250061.1 0 4677188.5 0 0 0 0 0 6254403.4 0 5378879.7 4620435.1 0 0 0 5100679.8 5179687.7 0 4160340.9 0 3537901.3 4132120.8 4773263.5 3151396.1 0 4015450.3 2315780.1 0 0 0 0 4780083.9 6062252.8 5920828 4098452.6 4719362.5 2925511.3 0 3738541.2 3499940.8 6398469.9 5975400.8 0 5656167.5 3736988.3 0 0 3400758 3360482.6 2865659.8 5068539.4 0 4123023.4 0 0 2532276.6 3519443.2 3955052.4 4254658.5 4864158.7 4514646.6 2456082.4 5832096 0 3635812 0 0 3908919.7 3998169.2 0 2966766.4 2551561.1 0 4076462.1 6202746.9 4496185.7 4730242.3 4318361.3 4477955 0 4522190 0 0 5452562.7 6362298.4 0 4422451.2 2267682.1 0 5078345.2 0 5629124.1 5515113.2 4691062.9 4241602.2 5576342.1 0 0 0 0 5111473.7 0 0 0 0 0 0 0 6063673.8 5479012.6 0 4676043.1 5813593.3 5527645 0 0 5147740.4 2308727.8 0 0 5662359.3 0 4655439 0 0 0 0 1984765.6 0 3866263 3892875.9 5593842.3 5130994.3 5433551.4 5085374.7 0 3544192.4 3620341.5 4571946 0 2900493.7 0 5064828.5 0 3755204 4760556.4 0 0 0 0 0 0 599.9228_66 - - - - - 599.9228 66 4 600.2537_31 0 0 0 0 1887776.1 0 594320.2 214274 1390423.1 4661024.6 857923 1319460.9 2725212.2 1209535 1933166 465962.3 1420218 4849507 4172807.5 1576483.8 3996685 4399001.3 1012030.9 1172459.1 2085902.8 0 0 858492.7 2756675.6 3137370 2125240.3 0 1500440.2 3493138.5 0 1219213.1 1614769 721112 0 4269216.7 1533103.1 731179.8 3170728.7 1100580.4 4111691.8 554370.9 1551633.9 0 0 0 0 0 0 0 1174612 763109.9 1641867.8 1388397 0 512595.9 1601289.6 2106367.1 1308667.5 1302711.2 1375307 0 1749727 1028270.3 3469118.3 2088654.1 1942932.7 1167682.6 1227047.9 1427691.1 0 0 1018191.7 1742875.6 2879818.1 2236973.9 5591718.7 1403739 0 0 2183620.9 1253045.1 4276895.7 1099431.1 0 0 0 1868983.9 0 328407.1 5324373.3 3788776.9 2093991.2 0 0 0 0 0 0 1014405.9 1653647.9 1385266.4 2007596.8 1588482.6 738419.9 1395411.4 2035549.1 1460554.4 3384454.8 1330457.3 3049660.2 1680793.5 3010043.5 1956586.1 2126861.8 1430572.6 3732316.2 3807917.9 1640524.7 0 1788880.8 3254709.1 0 0 1495655.2 928256.8 1248563.8 3836266.3 2174456.9 544801 924992.2 4619452.6 1796615.7 0 927921.4 1037033.5 1321819.2 2914632.3 3456868.8 0 1554445.8 3976795 0 8014297.5 0 0 0 0 1290352.5 2239655.7 0 558094.7 597362.1 2020674.1 0 589818.5 2051021.1 2014181.1 0 1010456.1 5267146.4 1117606.2 3077927.2 1142541 2307146.7 0 1301233.2 0 2720260.2 0 0 7406532.6 1812720.3 1579614.1 3895539.3 1844627.2 2386594.8 2456943.6 1676380.2 3258182.9 1383887.1 382763.6 3085735.9 656162.1 1859668.9 1118522.4 1401209 966674.4 2054704 2009850 4053636.6 1248906.1 0 0 0 0 0 0 3058675.4 0 1951569 2479112.4 488417 741894.9 1719293.6 0 0 0 1738000.7 2799122.9 737703.2 1200702.1 5196046 3432596.1 1355150.2 1260688.6 5491685.9 1522349.2 0 0 0 1140331.8 2701349.9 466822.8 1656218.4 4110605.9 5058851.2 1008950.7 1471640.1 1460056.8 0 1303627.2 2750321.4 2379130.6 1197073.6 1034594.7 376829.3 2845649.4 3177673.1 0 0 0 0 600.2537_31 C04536;C20666;C20667 Magnesium protoporphyrin monomethyl ester;Magnesium-protoporphyrin IX 13-monomethyl ester;Mg-Protoporphyrin IX 13-monomethyl ester;Magnesium protoporphyrin IX 13-methyl ester;5-Oxo-delta-bilirubin;15-Oxo-beta-bilirubin M_[+2];M_[+2];M_[+2] Multiple NA;NA;NA 600.2537 31 2;2;2 600.4677_27.6 2482184.1 0 0 0 7762325.3 10881686 7902872.9 7474140.3 10073523.6 8121125.5 6246669.1 7144641.1 3210428.2 7681179.1 7972666.1 3898685.5 4398457.3 8186438.6 3830249.3 4182811.7 976648.8 7010960.2 11485508.4 1473579.7 6089099.1 0 0 7576267.3 4128002.7 7141276.8 4248944.1 7694573.5 6196095.6 4958958.4 4525303.6 6772595.2 1701703.1 4093217.4 6705701.2 3163418.2 6335706.8 5254235.5 4157262.7 0 7802120.9 10760291.5 2732019.5 7136973.9 0 0 0 6652456.4 0 0 6537094.1 5666269.5 6133132.2 4171441.8 5730078 4594406.6 5519512.9 6977261.4 8991536.1 12511497.6 5090239.8 6933371 8513061.2 5196317 5956690.1 3807825.6 5163247.7 2800958.5 4387768.4 4092527.1 0 0 16968347.8 6675392.3 7462354.3 5373025.5 7493788 6338349 11916813.3 4276814.5 6073414.9 6520839.7 5612036 3240523.6 6118485.5 2806953.7 4668436.7 4173175.6 4856051.8 3204938.1 3655948.7 6180352.1 5765003.8 0 0 0 0 0 0 8320369.6 5317421.3 3584934.1 3990560.7 4440602.9 3553390.3 5817678.4 3397750.7 12427258.2 4914770.9 5406619.7 4000765.8 5703311.5 6074269.2 8223771.6 6675233.9 5819508.3 12838915.9 3186174.7 9427040.2 0 9689243.5 0 0 6503695.8 1925095.9 4714876.5 4689643.3 4023314.2 2567614.5 9536000 7902241.2 8790695.1 3834660.7 6893385.7 6634643.3 2778328.2 8063086.2 4643695.8 6418447.3 3298712.6 7635019.2 2898605.1 0 0 0 0 0 6817288.7 6183039.2 5949561.2 3726236.7 5617115 4019379.1 6033510.7 4841799.9 4393731.8 5509086.6 6150653.6 22182160.7 4810995.8 9857041.6 6698620.8 4337507.4 5903814.3 9750940.2 5997204.1 5206157.8 5328306.2 5508830.3 0 0 5156311.1 7026994.8 6709228.6 0 7105338.8 8565042.2 5338038.6 4161950 4807698.6 4548091.2 4270783.3 8838574.7 5136168.7 5932312.5 5021597.9 5297009.5 6720645.9 5200703.9 5530534.5 5195093.5 5328605.1 0 5175906.6 0 0 0 0 7144188.4 10085291.4 8908687.1 2670865.7 11795476.1 5683676.3 6644403.6 4115316.8 7400920.5 3189518.5 5858069.5 6965831.3 0 5260318.5 3183734.1 6521434.7 2620929.5 10940099.8 7339856.8 3676163.7 0 0 10520758.4 4428234.4 3910434.7 3155679.7 6496905.7 5498111.3 11840670.3 7834368.4 2353959.2 7829703.7 0 4681584 4908379.3 4069375.4 6760634 8029678.3 6695835.8 3683779.5 3212725.2 0 0 0 6630545.6 600.4677_27.6 C13493 Polidocanol;Nonaethylene glycol monododecyl ether M+NH4 Unique NA 600.4677 27.6 4 600.5069_27.9 3899552.2 4211061 11379141.2 10673937.2 0 935912.6 3152980.2 6408297.5 0 1745084.6 0 3542583.2 4901418.2 0 4317072 7346960.8 9289742 3645130.2 6071302.2 10428228.7 7722620.3 5315902.5 3062395.8 6465982.6 5012362.1 2371052 4724137.9 0 5643006.3 0 12985385.1 7294956.6 6375476.4 5134635 0 6880831.3 7857055 3950099.9 7304194.2 8212162.3 5089120.4 5856247.1 7815492.4 13116720.1 5678049.3 5235451.3 16537029 8390526 4492372.3 6411631.2 8579160.8 6603377.7 5170406.3 0 3369449.5 0 0 9155268.9 0 0 0 0 0 0 3009360.2 3967034.4 0 5410859.1 5595421.5 11029410 5817709.4 9865045.8 3109456.7 2463017.3 0 0 0 0 8153765.7 6276084 0 0 0 4144562.8 4611860.3 6486423.2 5786450.8 6613959.6 0 17118238 0 3371888.7 2345714.8 0 4724171.4 9423879 8563214.3 6273879.7 6146388.6 5637787.7 0 0 3979458.4 0 10618506.4 10279531.2 7444968.3 4313502.1 12343024.4 5683715.1 6037907.4 0 6115506.4 6756464.2 4368898.7 2982713 4673718.2 4506883.7 3524220.5 5181022.8 3788753.5 5172511.9 5124193.6 0 0 15136901 0 4456527.3 6740516.1 11384116.7 4182804.3 5702834.2 4409821.2 0 3712493.8 0 10324629.4 0 4947690.9 13675081.7 0 5555479.9 5935016.2 8976227.8 0 10294297 0 2269139.8 5263278.5 0 0 3896440.8 4717080.2 0 0 0 3073164.6 4858575.5 1724010.9 7905470.9 0 4197442.7 0 6716263.2 0 0 6475227.9 9278900.4 0 1784081.8 7505848 0 0 0 4756160.6 0 7391843.8 4393170.8 11327630.6 0 0 0 9751066.9 6050973.1 10171440.4 2832985.2 0 2471237.2 5235713.8 3507017.4 9122887.5 0 12588725.8 11402212 7233076.6 3045578.5 0 0 9406689 6262859.6 0 0 0 0 0 2609461.5 0 8105807.1 0 0 5278739.3 7164572.1 0 3542611.7 13662607.7 5415949.5 5794453.9 9780144.2 3495763.3 0 0 7637445.2 0 0 0 4265496.1 3032455.5 14710213.4 8842505.5 2710753.2 0 0 4345747.7 6414142.7 0 9393586.1 1883519.9 7257899.5 0 9819567.3 0 5979422.9 5108845.5 0 6410330.4 7826539.1 0 600.5069_27.9 - - - - - 600.5069 27.9 4 600.7219_57.5 0 0 1161717.2 1790466.7 0 3320154.3 0 0 1165840 2459040.3 0 542815.4 725435.4 0 0 3913406.8 0 2839843.5 1667459.9 1600353.1 0 1988233.1 0 2142948.3 0 1956063.2 1599041.1 1078256.3 1584401.5 3003807.3 2193021.7 0 2956923.6 5301433 0 0 695810.6 0 1393641.8 1370310.7 0 1736010.1 0 618503.4 3599273 0 0 0 1536880 1509200.9 0 0 1893645.9 1385092.5 3469509.1 0 1135226.3 0 0 1547740.4 5766274 5170579.2 1251921 547481.5 1230975.7 1749872.9 0 0 2200467.7 2056615.7 0 3352862.5 1186397.1 0 1719487.4 1936233.7 0 0 1312102.9 3610101.9 1185446.2 0 2015255.1 1897993.8 0 0 0 0 1407133 0 0 1261112.5 1093402 0 0 0 2748711.2 1526143.6 1407913.4 0 0 1385492.8 1603237.8 1750835.8 2360669.4 0 1522681.9 0 0 2794495.7 366863 0 1262962 0 0 2915278.4 817767.1 1090263.1 0 2647975.7 5592414.1 2246000.9 3078161.2 2007757.1 0 0 3912306.6 0 1376496.8 0 0 0 2394104.9 1458658.1 0 0 319882.9 0 0 0 298795.8 1184972.5 2619273.8 0 1125159 0 1504261.3 1857690.5 0 0 2149516.5 0 0 2956722.2 0 0 0 2281413.6 2591193.4 0 1269812.1 1681660.2 1671382.7 0 3258059.3 1636453.9 0 3920696.6 0 0 0 1374686.9 1522474.2 2696699.2 1300542.8 1611506.6 1760109.4 857601.7 0 0 0 1458800.5 0 5196014.7 711890.5 1323953.8 0 268191.2 2515936.4 0 0 0 0 1167462.2 2077344.9 0 1757222.6 1554648.9 0 0 1178682.2 1696555.8 0 0 1547034.1 0 1595793.9 1983018.7 4081343 0 0 0 2511881.4 0 326389.5 0 3531975.5 0 0 1027335.8 442842.4 0 1763476.6 2445982.1 3139139.6 2047681 5029595.8 0 0 1753724.9 2300713.6 1767231 1487237.3 237741 0 0 0 823150.9 192456.2 0 0 0 0 2223060.5 1224970 2031611.3 0 600.7219_57.5 C04760;C05448;C15613;C17343 3alpha7alpha12alpha-Trihydroxy-5beta-cholestanoyl-CoA;3alpha7alpha24-Trihydroxy-5beta-cholestanoyl-CoA;(25R)-3alpha7alpha12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA;(25S)-3alpha7alpha12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA M+2H;M+2H;M+2H;M+2H Multiple NA;InChIKey=MNYDLIUNNOCPHG-TUTZYBGQSA-N;InChIKey=MNYDLIUNNOCPHG-VGQLTRHHNA-N;InChIKey=MNYDLIUNNOCPHG-CPLUEVMYNA-N 600.7219 57.5 4;4;4;4 600.8826_65.7 28038053.5 25342261.2 27535256.1 26333678.5 23055860.9 24673263.3 24837527.6 41228245.6 27247273 28243607.4 27560014.9 28999725.6 26555832.3 27057782.2 27799301.1 25142457.1 24249346.4 25263861.8 29561132.1 28285729.1 31046022.6 26692614.9 21914119.7 26154304.3 26106409.5 27760411 27500753.8 25849251.1 28266495.3 23818069.6 29457300.1 31983168.5 29410702.7 28002361 28141216.3 28403877.6 28700727.7 27199701.3 27432941.8 27806476.2 28675741.4 25803253.3 27156644.5 24565393 28430805.7 27382727 27521876.4 24236304.7 27052581.6 28451420.6 24962257 25412987.3 29692849.6 29442505.3 31469061.2 26767595.4 29936073.3 33133384.1 22955283.8 23964585.7 26925142.6 22855901.4 26790128.4 27641443.9 24246340 30778075 21858250.1 26762662 28710885.8 31426910.2 25859575.3 28028273.5 27621757.9 31125919.4 28302276.3 27194615.3 29305691.8 28533349 27361713.7 29898090.1 27342216.5 27567331 29804459.9 27885058.8 25237300.5 25666277.8 29765554.5 26754049.9 26602496.8 24691275.6 22402066.4 25727735.3 26220929.3 22545437.7 27258672.2 26969346 30110358.5 26995780.1 26154082 25310938.9 25091742.3 26428108.6 25452239.7 27920418.2 26453449.5 27438759.7 29226558.9 29685601.1 24020768.1 26810337.7 25825885 26949049.9 29093226.2 25424213.7 25029967.5 27727910.8 35069003.4 33373060.4 27237801.5 26533612.3 24367595.5 29248942.9 26413015.3 26940576.6 29621450 27459806.5 21585261.9 27694586.5 26788862.5 27182142.2 26899162 29236932.4 27912980.1 30190719.2 27869020.5 27220491.1 28907823.1 14615604.8 28141372.3 26636855 27431280.1 30485771.2 26159364 26381354.2 29523071.5 27661505.8 26257464.8 25698844 27114348.4 23723457.7 23265494.2 24540344.2 23403655.8 31029649.3 28591600.7 27132770.4 25922296.6 26500863.6 25085113.2 25840584.8 26575608.3 26612578.8 24658748 30072661 27412718.5 31356184.7 27972561.8 29530141 29463301.5 24925939.7 28420801.9 29336032.5 29147350.6 25489196.9 25852093.1 26918131 28842569.8 29585902 32080038.9 29485305.4 29562170.2 32538784.9 28442081.1 25158042.8 26723177.3 28320659.2 28818963.9 30046281.1 29753615.8 28088285.4 29818756 28752146.2 30055167.6 26705249.4 28307079.6 29391823.3 26436724.4 16144539.9 26304221.6 25951515.8 26642726.8 24150498.7 32475383.6 23268539.9 31298408.3 31261444.2 23775135.2 29062592.4 31965231.5 31304332 29519503.1 26992066.4 25865540.2 27971986.6 29587028.9 26657583.2 32068324.3 28433422.1 30105311.2 31185762.2 31082932.7 26218862.8 24060606.4 26142420.2 27405986.7 27046636.1 23881534.2 25775455.7 26487694.4 28388937.4 28231039.4 27331854.9 30104795.4 26587777.2 24385231 30638372.9 28617020.9 28347455.6 30362441.5 26941122.2 27464843.1 23698351 29139480.1 25223143.5 24119687.1 22922246 25984775.8 600.8826_65.7 - - - - - 600.8826 65.7 4 600.9805_66.2 2569923.3 2008380.9 2416501.2 2880213.6 0 0 2223028.1 0 2222676.4 1130713.6 1760724.3 563136.3 0 0 1432762.6 512582.8 1245445.2 601331.4 482683.2 682694.1 0 2033497.9 0 0 662180.1 1726928.4 1183279.6 2198121.3 0 0 0 0 691879.1 0 2414723.9 0 2112399.7 0 483278.1 0 618068.8 689643.9 736459.2 0 716954.8 0 1162440.1 1539294.1 2451747.4 2757601.8 3931196.6 2393685.1 1752158.2 4470897.6 622207.8 0 848427.1 0 0 0 0 0 0 0 0 813031.8 0 2067282.5 330748 2914160.2 0 731651.9 0 0 1890762.6 1738211.3 763337.8 0 0 0 1391422.2 891037.9 729755.8 2711719.1 1693977.8 0 0 2466632.9 0 1450151.8 0 1578941.6 2378953.7 383617.7 743735.9 0 2211312.5 1402924.3 1325640.8 1546884 1451875 1452792.3 2860397.4 1110981.8 1204612.5 2000380.9 670480.6 1660532.4 1492608.3 0 2048795.8 3443183.3 1880945.8 2100972.2 0 1742975.9 620461.6 4420426.2 586501.9 1226455.8 784093.9 0 1737690.9 1521316.2 1290826.6 337273.6 0 748501.6 443096.6 0 1309838.4 0 0 1169150 600202.5 0 2379606.6 0 716163.7 946975.8 526191.8 1190158.6 0 974632.8 2153162.4 3452717.9 2359842.7 2416100.4 2676230.8 1614080.9 2542422.9 1606472.5 1633182.7 1067589.8 1618172.2 1722978.6 1754667.5 780784.9 3831128.7 449822.3 1115737.5 1880537.7 638995.1 714956.2 1354290.4 1391481.7 1730308.1 4746003.1 1812581.5 0 1000295 1539911.2 471301.1 3580783 2662604.1 1431953.1 872521.3 0 772745.4 885859.7 0 704853.2 1005846.4 879009 1388059.8 1831996.3 785203.8 1623415.9 3409282.7 998506.1 758420.8 1347878.4 2463981.7 0 0 1480085 3267199.9 2056522 1638164.1 1266919.9 2021076 1866099.4 933333.4 2645543.9 1359118.5 371274.3 1087005.7 2146414.8 1496454.5 2459102.4 0 1539469.9 2065164.7 818726.6 1799219.5 1556138.9 1473404.7 1009023.3 2709116.4 2482327.1 900189 566314.8 1354622.6 1393612.3 1336765 1288979.7 620858.5 2877596.3 2114600 0 3394215 3499410.8 848299.9 608726 0 827301.3 482376.5 592973.7 0 1119395.1 1807995.3 1766435.7 1266147.2 2460488.2 2293607.7 829453 4978767.2 600.9805_66.2 - - - - - 600.9805 66.2 4 601.0572_70.6 0 0 492795.9 0 454581.4 0 0 0 0 0 724577.9 0 0 0 0 0 0 0 0 0 0 0 0 677846.9 0 0 0 970954.8 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 264214.8 0 0 0 416079.1 882476.8 0 1305263.1 0 742630.2 0 0 0 0 1003285.4 780464.3 1339353.4 0 0 0 926136.6 844346.3 0 0 615104.8 0 820252.5 0 898316.3 0 393392 0 0 675567.6 0 0 0 443443.5 0 0 0 0 0 0 267313.1 0 0 580195.4 0 0 0 0 0 0 0 0 0 0 0 0 1060866.2 0 0 367820.6 0 0 0 571144.9 0 0 0 0 0 0 439691.8 0 0 485360.2 0 0 0 1600490.7 0 0 0 0 0 0 0 0 0 639903 990548.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1687365.6 0 0 1290676.6 0 0 0 0 0 0 0 0 0 0 0 739008.3 0 0 0 0 0 0 0 1670679.3 0 0 0 0 0 0 0 0 0 0 0 654054.2 0 612384.5 873116.2 414624 513271 0 0 0 0 0 0 0 618909.8 0 0 0 0 0 0 0 0 0 0 0 0 890798.3 777177.3 0 0 153043.2 887915.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 601.0572_70.6 C10394 Pseudopurpurin 2M+H Unique NA 601.0572 70.6 4 601.082_69.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 964972.8 53553.7 0 0 2593509.7 0 1189064 1026236.9 0 0 0 384387.7 0 1555680.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 766723.7 980681.8 0 0 420205.9 0 0 1796002 1462552.6 858361.1 466683.8 0 0 655161.3 658489.9 0 0 0 751089.5 0 0 0 0 0 0 0 1121690.5 0 0 0 910340.7 0 0 0 1563644.1 0 772893.9 813513.5 430769.3 476029.5 0 884601.4 0 466546.2 0 0 723827.9 0 0 0 886016.4 0 0 0 0 0 0 612055.3 0 704657.4 602415.4 0 861426.1 666976.4 672336.1 594567.8 0 0 0 0 0 0 0 0 0 340845.9 1536222.9 566332.7 1100939.3 0 0 0 676703.4 0 0 432978.6 0 0 0 0 0 566567.2 0 0 0 0 3649801 0 0 0 0 757276.9 443280.2 0 0 0 0 0 0 0 0 0 0 0 0 0 1998439.1 0 0 1687783.9 49401.1 2171393.8 1034261.1 942444 0 0 0 0 0 0 0 0 1632255.4 0 0 0 0 0 0 0 0 0 0 0 0 0 1103769.7 0 0 0 0 1268462.3 0 0 0 544905.3 0 595212.2 556399.9 2450080.8 549920.9 0 0 1612752.3 0 613506.3 0 770225.8 1189839.9 622856.5 390359.9 1272962.5 374257.6 0 422358.9 0 0 0 593843.1 655167.6 0 810321.4 0 433037.5 0 3049859.8 0 0 0 0 0 0 931869.6 0 0 0 0 0 0 0 601.082_69.9 C04360;C05640;C17458 1-O2-O6-O-Trigalloyl-beta-D-glucose;126-Trigalloylglucose;Cinnavalininate;Cinnabarinic acid;Gallotannin;136-Tri-o-galloyl-beta-D-glucose M+H-2H2O;2M+H;M+H-2H2O Multiple InChIKey=LLENXGNWVNSBQG-UHFFFAOYNA-N;InChIKey=FSBKJYLVDRVPTK-UHFFFAOYSA-N;NA 601.082 69.9 4;4;4 601.266_29.5 1270827.9 1618453.3 0 0 15382368.2 4208697 5250479.6 3475076.6 7201300.9 10971475.5 4714841.8 8953498.1 17716490.6 9804315.9 10588403.2 4314132.8 9572531.4 21885932.5 14260548.9 7893844.2 18633967.9 8997291 5185954.2 6512868.5 4618364.2 0 0 5535515.3 10147612.7 7526894.9 7846988.4 6049306.3 5594243.6 17201740.5 14914432.8 5912400.8 5324850.9 5025156.1 2306760.5 21127616 5738490 10624396.6 21658867.2 4165272.9 7155892.5 3635619.9 3970232 3135584.7 0 1677087.6 3479448.4 4335535.8 3330973.6 2812023.9 5731700.1 9735875.6 7544977 5477397.2 12751393.9 3771805.8 3806839.4 9789772.9 11940697.3 6170897.3 6680674.6 22004885.4 12798562.4 5345856.2 18857778.3 10409790.5 8279956.5 2005449 7136337.1 8410197.8 2763221.4 2393085.1 6365095.9 15245803.1 19899353 11681838.7 18458006.4 10211029.4 12812553.1 3041353.6 12063155.3 6933536.7 11167920.3 7264391.4 2587299.1 854016.5 4869470.7 11792499.5 0 6209931.4 4217343.3 14546301.2 8743647.4 768698.5 2420159.7 2986286 2105763.7 230796.1 1136759.8 8467523.3 10720111.4 5529468.4 11104154.6 7646207.6 6872125 16260333.8 16815475.7 3579632.3 18532486.8 8605466 16912976.6 6328613.6 12520996.4 10111021.2 11830781 4090912.8 21595066.2 10240846.3 6517880.4 0 12343312.5 14058357.4 10650131.6 2382830.8 4862547.6 4339218.5 3374710.2 15081568.6 11306135.8 5798173.6 5615462.9 12629910 9388050 5792196.5 3020844 3966265.8 6829557.3 13338548 16520935.8 2547130.3 10393632.7 25617841.7 3196578.6 4160930.8 8442952.3 4884860.3 4513900.7 0 10858155.1 10184768.6 4828995.6 3962834.3 3544683.5 4094895 3059538.6 6701101 10544289.7 11673463.8 4144905.7 3014621.8 17280563.7 19808070.5 7568914.7 8375908.1 9406552.2 2659383.5 5318674.3 3508407 11068811.9 4838655.5 0 24261131.5 7224977.4 7185664.9 12730914.6 11134164.5 5589315.7 8129937.8 5935256.1 18652642.9 7101777.4 2737319.8 18646398.3 2318018.8 10751761.6 6014431.3 7837457 2913340.6 5096126.2 7633831.3 25058091.3 7927732.9 0 0 2985547.6 2375289.9 0 0 16469593.9 6302755.9 7731996.2 13252082.7 8761183.1 6003977.3 10274617.9 4284959.7 3346335.4 4349896.8 7669686.7 8916002 5853028.5 9920701.1 17064803.6 15929930.3 4660231.7 7226907.9 28736855 8496129.9 0 0 5628127.3 5374870.6 14054030.6 3772310.7 5411094.9 18526491 13397369.4 4827298 4469853.7 3797202.6 0 6376194.7 4766587.7 6944748.2 3905576.9 5761468.4 4528873.3 13774553.6 19350815.8 0 0 2096193.1 0 601.266_29.5 C08853;C09369;C09661;C16542;C19843 Bryotoxin A;Calafatimine;Thalsimine;APC;L-Asp(4-L-Arg) M+H-H2O;M+H-2H2O;M+H-2H2O;M+H-H2O;2M+Na Multiple NA;NA;NA;InChIKey=BSVVZICJFYZDJJ-XIFFEERXSA-N;NA 601.266 29.5 4;4;4;4;4 601.3826_63.2 28521556.2 24668640 28938897.4 27771589.4 21314741.2 18280452.3 53973203.9 26206235.6 24235352.6 26556403.1 14781806.3 25370843 25718538.3 25373493.2 24417505.7 23879362.8 37618497.2 28182734.1 27650410.7 31102752.6 28922110.5 24067010 23314868.4 15612397.7 26530096.7 26852489.6 26683611.8 31389223 28819579.7 24918815.1 39913582.2 24772755.5 24591771.5 31504872.5 30602596 25788736.2 26645786.8 24750576.6 25958756.8 25273605.2 27203237.5 26364380.9 24678426.1 19776754.2 28580767.3 23210110 27078548.2 22480597.6 26879598.2 30037884.5 25007963.2 25636707.2 32341159.9 23648900 29611757.6 24376684 31932829 33769151.9 20336525.3 27101821.2 25880676.5 18577161.4 25098396 22282592.3 24814081.1 44209515.8 15687502.9 24150453.5 39577696.7 27338633.7 19745135.7 26635630.7 25912291.5 30826890.3 27375312.8 28679506.4 27628751.8 26377577.2 34797244.5 22047439.9 19446514.4 26492256.5 26322916 31850612.4 26463274.6 15504827.6 30780562.3 26468844.4 27217617.4 28170074.1 23415389.7 15154074.4 33625202.3 24762604.9 24496609 20991154.8 25782855.5 31078582.2 26698403.6 29982961.1 25116250.2 23972630.1 25118028.1 23283908.5 27312161.2 25822059.4 29812617.2 27109785.5 19742947 24876085.5 25446834.5 27322476.4 29900788.5 23231385.6 20688621 22534707.2 33253703 48653103.7 22725333.8 28640165.2 23469443.7 33260318.9 25416043.2 26574326.6 25960191.1 26671323.3 18770758.1 31533390.5 25395056.5 28824723.1 26020232.2 47186417.2 32312883.5 27825749.2 27434276.6 26849040.5 26732460.2 11245711.6 23791483.1 23244390.5 32517474.9 30645477.2 23829962.5 27135447.2 32252521 24259099.8 24778478.3 25642490.4 25233777.5 18012216.8 22656776.5 21994701.7 16944163.3 28462269.8 18392623.1 22275162.2 28504043.3 24406450.3 28250733.7 24562912.9 24911931 23487615.8 30855019.8 31428772.5 22558941.3 30891754.8 30146669.1 25123721.6 33066192.3 28158323.5 34593317.9 28730718.6 30503506 24919364.6 24837796.7 23216077.1 22623646.1 29852374.3 35261235.6 27038840.1 29300104.1 29737240.8 28093468.4 22331782.9 23851381 29018635.9 25605581.8 49846122.3 32866035.4 30211855.9 23772341.5 35503606.1 30130863.5 27476927.8 21831912.7 26343253.4 25239382 14034071.5 29411961.1 25483191.4 26874350.9 27229662.4 31293892.3 22201942.9 31540406.1 31271302.7 25261359.9 26035415.1 28692091.9 29846163.3 23201843.1 25412107.2 25964960.9 30511270.9 34316624.4 26603806.2 55802781.5 28342850.6 23207352.2 31737610.2 28649699 24026996.8 25100721.2 28246450.3 23903049.3 28424563.9 16285700.6 22029125.7 26193956.1 29039003.9 31270143.1 25509115.9 32416530.8 25366126.9 13494214.5 27492742.1 20096067.5 26299294.1 30996209.6 21224555 24701828.2 25612257.2 27247939 24479502.7 25708222.7 26059038.1 25581548.1 601.3826_63.2 C08798;C08803 Cucurbitacin F;Cucurbitacin O M+2ACN+H;M+2ACN+H Multiple NA;NA 601.3826 63.2 4;4 601.4175_65.6 0 7484434.8 0 0 0 12116184.7 0 14179670.3 9024806.9 7419323.1 0 10584134.8 0 2932804.2 0 0 29473768.6 0 4936073.7 0 0 5970789.7 2788552.3 0 0 0 0 6792008.5 7591917.9 0 0 0 0 0 4051904.6 0 26803009.6 8154686.9 7829629.1 0 9271191.9 7125130.5 0 7498929.6 5761793.8 6183583.8 0 14518895.5 7404214.8 0 0 6645496.8 0 6987405.1 0 0 0 0 0 0 7778574.8 6258506.4 0 3177478.5 9037371.5 0 22463136.1 5597729.3 0 7664939.7 7183991 7380427.2 7306359.8 0 0 0 0 12007060 7781912.5 17798522.1 17264989.5 5614989.1 6717354.8 0 0 19058613.6 0 5966866.8 6923848.7 0 0 34104605.5 0 0 5593785 6479089.1 0 0 0 0 0 7647908.6 0 0 0 0 0 6702636.2 0 0 6816627.1 6458044.2 9777287.3 11548293 9334127.5 7114566 0 0 8287827.4 5332242 8289529.9 38763202.4 6844599.6 0 0 0 10213093.3 0 4958275.9 7265263.4 0 0 12611467.8 7109365.3 7111851.4 0 0 0 6896303.6 4686541.5 0 8131330.9 8482640.4 9739997.2 0 4931229.6 7641197.5 0 9196058.8 0 0 0 6019840.2 2672816.6 0 0 0 0 0 0 7317593.2 5790106.8 4904262.4 0 0 0 0 2971581.6 0 10205370.4 7122711.8 0 0 0 0 24290741.7 24823693.1 0 0 8186453.8 0 0 0 13275822.6 7377977 0 9440111.3 0 0 0 6151790.9 8342566 0 5979430.4 10826601.6 0 0 0 0 6183486.5 0 0 0 0 6486867.6 0 7643579.7 8019344.6 0 0 3584271.7 0 9580407.6 0 0 0 0 0 3647330.5 0 0 8158567.8 0 0 3213383.2 19473899.2 0 0 0 0 0 0 0 0 0 0 9491816.7 24868556.8 0 22234852.5 5163570.5 0 0 7113113.6 0 0 0 601.4175_65.6 - - - - - 601.4175 65.6 4 601.5183_28.5 13379660.4 11095622.9 21932565 18714304.3 11957197.7 4627296 9229307.5 29077582.3 10857164.4 11138188.9 4550668.5 11394666.9 21273084.4 7609676.6 18247572.1 23020864.2 26100888.4 16253868.2 10336337.1 25066403.5 21911158.6 16553363.8 9808798.1 19328189.2 15753257.7 15597045.1 14304942 8413476.3 17148946.7 4793936.3 38739779.7 20985866.1 15187200 17563319.9 0 15455700.5 26372382.8 21758944 25294252.5 32655898.8 15119795.9 15061553 26225394.6 32180224 20928633.2 10726568.9 40874854 30092001.9 25245844.7 26563814.5 18107298 11020197.7 9459618.3 9736972.4 18105119.8 10494158.2 13940903.4 14871691.5 10597019.5 9052130.7 12037566.6 15050696 8504330.4 16097435.3 13750032.6 13077425.7 12867511 17541584.9 16120241.3 26868725.8 23230803.6 33077893.6 12259484.6 10293240.5 15996442.4 16204663.3 24104618.7 14490604.7 32960255.9 15575221.8 15702457.3 11061265.7 0 16821661.3 12170395.8 17062477.9 18668359.7 21780718.4 13076109.4 41895637.4 6802053.8 18286986.3 10993815.2 9879651.4 23951774.5 35505733.7 41892613.8 25014505.2 20548696.9 18665744.8 9698935 16578130.7 13812150.7 9401112.6 28791705 34601097.8 15236527.9 19864893.9 35024085.7 21699299.4 15075138.1 21200516.1 18190207.2 19383118.7 11769531.7 12330682 13524610.8 17129565.2 20102264.9 21755726.8 23213525.3 15017670.7 14225850.4 17141328 15775163.3 45024340.1 0 18103029.9 20901963.5 35018231.6 14913607.5 17127298.6 11275397.2 15036218.5 14585368.9 12639990.1 26108535.8 0 16998150 36232838.4 8347495.9 14334665.5 24514228.9 22228706.4 8186619 24677495.9 6616305.1 4168540.1 9010518.3 11319710.1 0 20252919.6 20165423.7 10292275.5 12500499.6 6825270.1 16539355.2 19224645.2 18611646.2 21220136.8 11457511 13044851.3 18915744.1 23692685.3 12211781.5 6616250.4 17165960.3 19627379.4 10384795.6 15489466.8 19889735.7 12581210.8 9496738.2 19044360.3 31184539.1 12530389.4 22052836.2 23870720.8 33373223 9852274.4 4994288.4 12265091 23240276.1 18727263.5 31001132.8 11609068.3 22287671.8 14565421.2 20698869.3 11823584.1 18816231 12972305 46969249.2 37412865.5 27268856.9 12661642.3 4471330.7 20658026.1 24124210.5 14157674.8 18227251 11546736.8 14359572.7 3144932.7 11410369.4 12250100.8 18116162.7 21895659.7 7864152.3 13574014.5 14546158.6 15540733.5 3096002.9 12066549.5 37917346.4 15058426.8 11367048.6 30335163.8 16377311.1 15074174.1 14991637.3 26341292.5 16354665.3 14906895.1 4739746.9 24274032 7814091.1 35352702 30948013.6 15571442 37135489.6 19123205.8 18770300.4 27113384.2 0 28796674.4 10004073.6 29177606.3 13905240.2 28329137.6 20249605.4 16061172.4 18940244.5 22998157.8 17601264.1 21633921.6 23415045.4 601.5183_28.5 - - - - - 601.5183 28.5 4 601.6139_55.8 5912308.2 3052518.8 3551426.2 3960866.3 5260876 5399578.7 5938429.3 5724816.2 5935969.4 5201422.1 5568901.2 5756822.1 6242884.1 5843265.4 6218201.7 5690568.3 5401634.1 6049920.6 5507920 5651790.1 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602.5745_55.9 - - - - - 602.5745 55.9 4 602.9346_65.3 3435825.7 0 0 0 3267398 1124676.8 534438.3 696511.1 2894933.8 2256134.2 614117.3 0 2578559.9 795516.3 2944981.5 1580674.7 1354712.5 1043625.6 1176487 1562817.9 1345588 1331010.2 2708425.3 975968.2 887089.5 1614101.4 0 699883.3 1495580.9 2076905.9 1924983.3 1394895.3 1753156.4 850383.9 2112153.3 2781926.7 606869.3 3573502.9 0 1841880.1 2687245.2 902533.7 2338865.3 4270763.3 4193635 3124003.2 3387533.7 2204548.6 2364330.5 3796237.5 1539135.7 2454948.4 0 0 1431221.9 2321419.4 1836907.9 2307618.7 2038025.7 1724047.4 1659871.1 7138445 1138893.2 1572132.5 1087634.3 1745220.8 2254507.4 2308374 2020835.5 2023481.8 1740834.8 1052366.9 1841494.3 1501512.2 3368647.9 3457568.6 1929711.3 904377.3 1645070.9 3423023.7 2251985.9 1827256.1 2552000.9 1367091.9 1302953.7 2562616.6 1662917.1 1668831.7 1718739.7 1180495 2235937.4 1365590 599647 1710147 1155130.5 1414583.9 2149682 1398741.4 4321445.5 0 0 2844761.4 734453.4 0 941595.5 2045108.6 1930576 2001225 1643157.4 1057921.7 1293214.4 1993141.9 1660139.7 1552941.8 1468415.4 1596698.3 5002397.9 1332248.4 1236008.1 2325624.6 996332.7 576003.9 1372095.1 1837204.6 2192652.1 1681537.9 1954336.2 5955011.8 1298782.4 1893382.7 1211019 1687030.7 2931331.7 1619261.1 2572586.2 1568234.3 1231950.8 0 2673532.9 3024226.2 2264155 2963965.2 2001166.9 2373064 484056.3 1970650.1 2265620 3991379.7 3322422.8 4294851.1 1711928.3 1493970.7 2388624.2 1330349.6 1727429.5 0 1367514.6 1439093.6 2440223.5 2707462.8 1588516 2162422.7 1734532.7 2527332.5 2293023.7 1457012.8 1653663.4 2169752.6 1364986.9 1320974.2 1623803.7 1644058.2 1773949.7 0 0 1340756.3 1791828.1 0 1216741.4 2239549.6 1441726 367813.6 1071580.8 2280290.8 2613499.9 2323040.3 0 3029185.7 2840168.6 1660948.5 1665025.3 4166864.5 1923866.1 1407649.9 5461608.1 2376124.8 3278374.5 2813757.4 0 0 2994680.4 3113945.1 2616960.8 1690153.4 689870.4 1385629.7 1645415.7 1508447.6 5474544.7 2578090 506813 1328903.1 3323326.6 1546316.2 2969338.9 1407931.4 1869859.3 1697828.3 3211709.5 1303840 2204935.9 1217864 2556738.6 1780356.8 1390263.3 987840.6 1296668 2563795.9 1923352.2 1548541 1335159.6 0 1204408.7 1808328.3 0 1186161.3 1089304.6 800921.5 1427376.5 1508223.4 1893782 1645252.3 4340062.3 1560701.5 4820344.2 1608145.5 2586857.2 602.9346_65.3 - - - - - 602.9346 65.3 4 602.9771_60.7 0 1137980.5 1406138.9 3654398.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1007989.5 1340651.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1801723.6 0 965949.1 1871485 2036647.6 3351610 2280119 3197847 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1558675.1 2413996.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 815650.7 0 0 0 0 1272922.2 1852133.3 1679014.8 2602359.6 2157437 1275839.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1210122.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1523784.5 1991951.7 1238842.9 3116510.3 1223187 989227.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1070443.6 0 0 0 0 0 1952660.4 937931 0 0 0 0 0 0 0 0 0 0 0 0 0 0 524944.4 0 0 0 0 0 0 1956411.9 1390288.2 2860730.8 2808197.8 1678588.6 953906.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2541365.5 0 0 0 1420868.5 1352447.7 0 0 0 0 0 0 0 1579566.3 0 0 0 0 0 0 0 0 0 0 0 1057983.9 0 919772.2 0 602.9771_60.7 C18426 Chlorfluazuron M+ACN+Na Unique NA 602.9771 60.7 4 603.0928_55.5 0 3814949.4 0 0 2621378.6 0 3209737.5 0 0 616772.8 0 1621002.6 1069155.4 0 2649836.1 0 0 1675312.7 0 645058.2 1177449.8 0 0 0 0 0 0 0 590626.5 0 0 0 1314393.3 0 6141230.3 701597.1 0 0 0 0 0 712233.3 0 0 1869096.5 4626806.9 0 0 0 0 0 0 0 0 0 0 0 0 0 3554891.4 0 3857015.1 0 0 0 468242 1672512 806402.9 0 0 0 0 0 873378.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4574646 2380164.9 0 0 0 5842812 0 0 0 0 0 0 0 0 5165169.9 0 0 808047.6 0 0 0 0 0 3799646.6 2231455.7 0 0 0 0 615690.2 0 0 3725630 0 0 1909050.6 1072040.4 0 0 388906.3 0 0 0 0 882174.4 4200242.1 613743.7 0 1190937.6 0 0 776456.5 0 0 2105397.9 0 0 0 0 0 0 0 0 0 4785802.8 0 0 0 0 570461.7 0 734906.6 0 1574561.8 0 1330500.5 1659917.6 0 0 0 0 2176325 0 0 0 0 0 0 1467471.5 0 0 725281.8 977321.1 2143919.5 5259595.8 0 0 0 975773.1 1173776.3 0 0 0 0 3891560 0 0 0 0 0 0 0 0 0 867351.7 0 0 0 3280580.8 0 1340078.2 3630855.5 0 2417901.6 0 6655291.7 2301477.5 0 0 0 857087.6 0 0 0 0 0 2653957.2 422653.9 634887.5 468631.1 5246624.3 0 2981196.7 3600325.2 0 0 3118433.2 0 2506587.6 2185226.7 0 0 1020387.6 0 0 0 0 603.0928_55.5 - - - - - 603.0928 55.5 4 603.2921_47.3 2982367.4 0 0 0 0 760259.8 0 2085164.9 0 0 0 1106104.1 3075211.4 0 417678.6 0 0 0 3283234.1 0 0 0 3721918.3 0 0 3561485.2 0 0 0 0 0 0 0 0 0 0 0 0 0 2443865.5 2646146.2 5265505.7 6905811.6 2728735.5 4371833.3 0 0 0 0 0 0 0 0 1636537.4 3381645.6 0 0 0 817378.6 0 7503805.1 0 0 2346902.1 0 0 0 2309770.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1483218.6 2781182.3 2112739.3 0 3566382.2 5430386.6 0 6214543.3 0 1278183.1 0 0 0 0 0 0 0 0 5033134.3 0 0 3016631.4 0 426091.7 0 4955804.2 0 0 0 4070267.8 0 0 4994592.4 0 5443068.5 0 1059223.8 0 1652773.5 0 0 0 0 2952343 0 0 1298947.1 3389291.5 0 0 3065032 0 1938132 0 1812098.9 855167.5 0 2952744.5 0 5839630.9 0 0 0 0 3251714.7 0 0 0 0 0 0 0 0 0 3520330.4 4861226.3 0 0 0 0 0 1232453.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2236432.8 0 0 4200324.1 448599.9 0 0 0 0 2616377.1 7095192.7 0 0 0 0 0 0 0 1971546.7 0 4281574.9 0 6023871.3 0 0 0 0 0 0 0 0 2247356.4 0 0 5866754.5 0 0 2836727.8 2408092.6 0 0 0 0 0 0 0 0 3201478.3 0 2806650.6 0 0 0 2049934 3385226.1 0 1517766.5 0 7931328.3 0 0 0 0 4563503 603.2921_47.3 C01555;C08794;C09492;C09564;C09566;C10677;C10698;C17746 Apramycin;Cucurbitacin B;Laurenobiolide;Tulipinolide;epi-Tulipinolide;Febrifugine;Isofebrifugine;1-Dehydro-6-gingerdione M+ACN+Na;M+2Na-H;2M+Na;2M+Na;2M+Na;2M+H;2M+H;2M+Na Multiple NA;InChIKey=IXQKXEUSCPEQRD-OUKQBFOZSA-N;InChIKey=ORJVLIMAQARNOU-ACBQZUGDNA-N;NA;NA;NA;NA;NA 603.2921 47.3 4;4;4;4;4;4;4;4 603.5343_29.2 4334562.7 3971434.1 3863559.7 5431461.1 3678418.2 0 3716503.4 0 0 5588759.6 1880306.6 2449705.9 7576255.6 853370.8 6985794.7 6191928.3 6177830 6339477.5 3770190.6 4679011.4 4130578.6 2475688.6 3231478.8 5123599.6 3943881.6 5812193.7 12145872.1 3263127.2 2304015.4 0 10140202.9 0 2036126.9 5230416.5 0 0 6674791.1 6069138.3 7876755.3 8175631.3 4022601 2809799.3 7553444.8 5311910.4 5407303.5 0 8340535.8 6988505.9 7054785.4 7447213.6 4870030.7 2284345.3 0 0 4420190.5 0 6013063.1 5531586.4 0 3822980.8 3739639.8 6257665.9 0 4129710.5 3758207.5 0 0 4526623.9 0 5222387.8 5475542.2 7361055.9 3902091.5 2505371.5 3037248.8 12235111.1 4694921.2 4264920.1 9358239.1 3208344.5 3074424.8 3281842.1 0 4018996.1 0 1745062.5 0 3608374.8 4748846.5 6306335.9 0 4892131.9 0 2685961.3 0 9685495.1 9394971.4 3989706.3 0 5263168.8 2075493.4 3956597.7 0 0 7361652.5 8748528.8 2939958.4 8247885.7 7748089.6 6160687 3021028.8 10056666.3 2665148.6 3491867.9 4222810.9 2563510.3 0 6604076.4 6193586.8 0 7241128.9 6661367.8 2226556.3 3583728.5 6357072.2 9858448.2 0 5092337.8 5430800 7327221.3 3510102.7 3841261.6 2400759.5 8124575.5 3022322.7 3668760.2 5313540.5 0 2557130.5 6643939.3 2199139.5 3447327.4 7413372.8 3363471.1 5164342.8 6078731.7 0 0 2496715.8 3694420.2 0 6212777.6 6133109.8 3474832.1 0 2583637 4072857.4 6501975.9 6016260.8 7080384.2 4212888.3 0 6608222.3 4951630.5 0 0 0 0 6555960.9 2458207.3 3330603.1 4559302.8 3473604.6 0 9350019.5 3177340.8 7107281.3 3916005.9 5967463.6 3789118 4275845.6 0 4337112.5 3247879.4 8812524.6 3332585 3376066.1 4144266.3 3707207 0 0 2888461.9 13874894.9 8926811.6 5595034.7 3138701.1 0 0 7882070.1 4296098.5 4571540.1 2426392.2 0 0 0 3290112.7 3368727.6 3197536.6 0 6880248.6 3687042.6 3711771.5 0 2567275 9049274.8 1345761.1 0 6150093.9 5000985.4 2947481 0 7151841.8 0 2181724.9 0 7901752.7 3272586.6 6763168.3 9297919.7 3481692.3 8586383.2 4140780.4 4146913.2 7605928.7 0 5943836.3 2566018.8 10433547.4 4460331.1 6023180.6 5858332.4 4864130.2 3534298.9 6281743.3 5376284.1 6346070.5 7471394.5 603.5343_29.2 C13862 1-O-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycerol M+Na Unique NA 603.5343 29.2 4 603.6113_55.7 6058870.8 2910371.1 3220876.8 3136040.3 4116106.2 4078169.9 5336873.3 4650535.1 4055283 4362134.3 4540531.6 4954807.1 4879307.5 4759798.1 4560253.6 4885938.5 4326333 4704160.9 4631902.4 4809083.5 4319545.6 4247010.9 4454763.5 5628523.6 4706038.6 2971173.7 4064085.1 3779475.8 4006662.8 4600870.9 4439268.5 4831383.9 5139164.8 4226126.8 5274413 3979859.5 5186576.3 4253690.2 3918858 4226252.1 5486520.8 3849170.5 5201012.6 4421603.3 3465908.5 3931128.3 4854565.2 4774178.9 3162823 3533700.8 2104549.9 3817191.3 3357143.6 3170009.8 4466040.8 5093009.9 4222082.6 4611979.9 5053848.8 4035571.4 4376703.1 4137281.6 4751031.6 4735225.8 4606871 4778090.7 5045821.7 4564350.3 4600782.7 4632031.2 4994118.5 4378611.6 4464782.2 4205739.1 3471268.4 3511469 4377637.4 4367754.5 4204742.8 4731223.2 4104898.8 8105168 5213662.8 4351306.2 4865129.6 4035481.8 4344398.2 4449822.6 4092045.3 3663394.3 4649384.9 3959281.7 3824946.7 4526269.5 4462893.3 3823140.9 3849670.8 3700599.8 3222076.8 2465462.6 3452795.7 2884489.9 2602359.2 4196093.6 3797410.8 4587617.2 4509999.9 4462876.3 4345855.7 4791338.5 5241391.9 3626909 4520005.4 5038217.5 4597583.1 4861253.6 4617357.3 4248266.3 4476577.9 3764762.3 3766944.6 4165525.3 3874196.7 2352455.5 4860023 4259243.6 6822679.3 4326157 4246909.1 4747791.1 4103971.1 4786912.7 5142952.6 4615287.5 3845582.3 5456507.6 4726754.1 0 4718551.1 3924959.6 4091870.1 5122030.4 4218553.9 4654067.2 4657817.6 4180980.2 3452377 3701233.7 3692809.8 3274553.4 3764735.6 3085573.2 3835116 3914668.5 3306784.4 4565829.5 4124736.9 3973947.3 4120394.3 4048958.7 3952894 4083335.5 4772064.2 4552226.4 4669087.4 5373106.2 4362845 4357206.1 4494152.9 4956522.4 4422923.4 4297257 4859653.9 3568620.1 3678738.3 4557627.1 4384192.2 8696961 4835751.7 4524629.6 4641356.8 4182560.5 4575661.9 4206685.6 4250988.6 3969307.7 4066318.4 4608041.3 4152294.4 3490396.2 4325902.8 3876290.8 4417108.2 4721107 4017874.8 4218010.6 4090975.6 4127275.6 3386306.9 2998710.4 2664341.6 3561539 4715918 4824403.3 5431253.3 4004174.3 5427254.9 5304386.8 4327364.2 5137802 4051673 4637082.3 4375836.7 5028786.4 5407621 4979141 4258321.5 4275020.4 4231067.5 4959635.8 5326592.2 3985448.7 3269041 3156704 4212831.6 4456033.5 4269545.3 3584962.2 3904284.7 4453232 4597814 3892351.5 4849258.3 4906313.8 0 4510590.8 4514234.3 4956963.5 4590955.6 4208210.4 3695672.3 4025298.9 4055673.5 3510460.6 2825826.8 2904652.1 5289210.5 603.6113_55.7 C13842 alpha-Semegma mycolic acid M+2ACN+2H Unique NA 603.6113 55.7 4 604.0913_55.7 1212036.9 0 0 3628162 0 0 696199.6 2710004.4 7720895.6 0 675062.8 852196.2 1448207.8 2843072.3 1120320.5 1625347.7 0 1867515.9 0 0 814669.6 783884.2 0 1636057.5 3362695.9 0 0 0 0 1320067.3 1059839.2 0 0 1202954.1 0 0 2444796.3 1320818.6 1743193.6 1619011.9 1419694.3 0 879753.9 0 6058872.1 0 1122239.8 0 2430073.8 0 0 0 0 0 1459442.5 0 1527641.7 629030.5 1774240.3 1333024.6 1551032 7143388 1688739.4 1536783.1 2482840.3 1870526.5 0 1458996.9 0 1830058.1 1289245.1 0 1351986.2 982497.1 0 0 1042518.6 1097998.9 2160151.6 982092.6 1586902.1 1394775.6 6870646.6 1175425.2 1304728.5 0 1592203.4 1447058 0 1628491.2 1061331.5 0 0 1310692.7 951539.2 5929444.3 1350789.3 0 0 0 0 0 0 4284935.6 1057172.1 1367979.1 1280814.7 1417155.2 1159066.5 3381207.3 1478256.9 2137621.5 4200967.6 515047 4302624.2 0 799808.7 0 5094739.5 957645.8 1001336.7 1673140.1 2573050.3 0 2723711 775955.9 2159566.5 3128388.5 4145967 7680848.5 903000.6 995810.2 466695.4 0 1474850.4 1225252.1 2494375.7 0 3970387 0 1025570.1 1549148.8 0 1381034.8 0 1173461.7 329686.4 0 0 0 2753297.9 0 0 1986624.3 1149503.1 1448911.6 0 2154389.2 4679940.4 1393148.9 0 1487880.6 899346.1 671694.7 1588923.7 1435166.5 1634698.6 1310909.3 2031832 0 978593.1 1524624.3 742514.1 0 3243777.7 3456608.2 667460.5 1955102.9 0 843141.8 3892561.8 0 2527692.7 1357953.7 817382 0 945721.5 0 1789289.5 4003219.6 7711613.7 1033124.3 0 0 1346337.8 1800698.1 230882.7 0 0 0 0 0 1237461.9 1386165.7 1581494.3 9478534.3 0 1559450.2 0 1978694.8 0 2083258.1 0 1327038.6 0 1694310 0 0 1141285.1 977512.5 0 1300725.9 0 0 1348349.3 1537761.7 0 1757712.6 1233923 1651445.8 0 1108610.3 1495525 1409086.4 0 5375805.1 1829084.4 1645450.1 1802668.6 3853571.7 1468153.7 2418076.8 1683929.7 0 0 0 1458789.4 604.0913_55.7 - - - - - 604.0913 55.7 4 604.5383_29.2 2815134.6 0 0 0 0 0 0 8322583.4 0 0 0 0 2384444.3 0 3454222.6 2050400.4 4996711.4 0 0 0 0 0 0 0 0 0 0 0 0 0 3158635 0 0 0 0 0 6351454.1 0 6957401 3466599.4 0 0 2956211.3 0 0 0 6986524.3 6539454.3 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 3586300.3 0 0 0 0 0 0 0 0 0 0 3852401.9 0 0 0 0 0 3269261.6 9079848.9 0 0 0 0 0 0 0 2550812 3015880.9 0 3632188.1 7054893.9 0 0 3302505.2 0 0 0 0 0 0 2476026.1 0 0 0 0 0 0 0 0 0 0 4258036 0 0 0 0 3985288.4 0 0 0 0 0 0 0 8855526.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2590938.2 3437435.7 0 0 2288237.1 6451179.2 0 0 0 0 0 0 0 0 0 0 0 0 2243459.3 7278793 2844989.6 0 0 0 0 0 4238299.4 0 0 0 0 0 0 0 5975179.6 3476989.6 0 0 0 0 2088613.7 0 0 0 0 0 0 0 0 3063469.4 0 0 0 0 0 0 3035042.1 0 0 5531876.8 0 0 0 0 0 0 0 2869372.3 0 3960336.7 4987499.3 0 4096248.9 2875734.4 0 7868236.1 0 0 0 3515639.7 0 0 3553929.1 0 0 0 0 2425957.9 7994689.7 604.5383_29.2 - - - - - 604.5383 29.2 4 604.5714_56.1 59415972.3 34983531.8 46794423.4 48068945.6 64104208.8 73863828.9 76185256.8 67005346 73869921.5 68843766 82144488.9 68621978.1 73553118.5 70893392 73276050.6 73839082.5 66739566 71859021.9 77610881.5 73931045.7 72522233 72463808 71121499.6 81331021.3 76261360.8 50007678.3 49342353.1 65683109.8 80539141 85295271 70932981.6 72915835.7 75260662.4 66258324.7 87430459.5 71734490.2 74641997.1 76932122.7 72675634 71573436.8 80568577.1 71850002.2 72729660.8 63926655.6 70666633 82401725.1 70739275.4 69412093.8 49139753.5 46518275.5 38027625.4 42465010.1 60047195.4 59193328.2 72470783.9 76533572.8 68764092.4 70462181.2 78558821.8 73826009.7 78410184.5 87159952.8 78509535.4 70970478.2 79933228.6 89936088.5 72455686.3 70152026 82328428.3 83895095.9 74645061.2 67698410.9 66485782.4 78071041.9 56444002.2 56148429.3 74647449.7 80353890.6 71100373.6 77155350.2 73744956.2 82130964.6 99672749.5 67457155.5 72174748.6 64507592.3 66525433.3 69715996.7 71653211 61558608.4 78927953.1 66296433.4 55488887.1 74918499.9 68404682.5 68795676.7 66733225.5 46087458.8 44649532.4 39978530.5 39070678.5 49046578.5 48040072.9 76196058.5 73724908.5 69265419.7 77000948 66278024.1 73324432 81777989.5 79342484.6 73127924.4 77906559.3 70255305.8 80020531.3 63463024.4 74965769.1 67865974.1 66678926.8 67486690.7 63286959.8 77786293.4 69025546.7 47445905.9 74254828.4 64370964.1 120594228 67638962.9 67374468.1 68200642.6 67208267.7 68414761.8 79280363.2 72805160.9 65805772.8 71729283.2 69040162.5 0 70619029.7 69032416.3 70215044.5 69811522 66144681.5 64462600.8 77408060.7 90662644.1 71217631.3 69854712.5 58110753.6 39991238.6 64688020.2 27524294.6 64929692.1 67339167.9 72606029.7 73877922.7 65924808.2 63582295.8 56426436.5 77055537.6 69664210 68730759.7 66743920.8 71674554.2 85914639.1 95130728.8 70522461.4 70472167.7 77945266.2 74132457 70477231.1 77613522.4 76566476.6 60446206.9 35543960.2 75834341.4 76801037.8 79553664.1 75428629.9 80122513.9 80072038.3 72329262.7 66704801.7 72874421.7 65213898.8 68398686 69642976.9 65264371.7 72861247.6 68943999 65437277.6 69151168.2 63391224.1 69289593.7 73575179.8 72589632.4 75418019.6 70987628.3 41946323.8 43271260.9 49902162.9 47148746.8 75386940.3 82398944.6 78513268 79028787.9 80640376.5 81987947.1 78606002.5 73891581.5 76410836.2 81357652.7 76134334.1 81196743.5 76034869.1 82617191.1 75652706.8 76680759.4 68395953.1 77150913.4 73910819.9 76428187.9 53317617.7 51999153.4 75580871 72044749.3 79834630 72829136.8 66584421.7 73239293.7 72305946.4 56741518 67976849.6 65185897.7 0 66699824.3 65453840.7 73785433.7 72645313.7 70206430.3 70067827.1 71298891.6 64056807.5 45590388.7 43513940.1 37610571.9 67890993.8 604.5714_56.1 - - - - - 604.5714 56.1 4 605.0901_55.5 1916112.6 0 0 0 1283542.4 418073.4 2639462.5 1846964.5 1246823.9 2079437.3 1503542.8 1986535.7 2243488.1 2118368.2 1064283.7 2005728.9 1090456.1 3937116.2 2441009.9 1863805.3 2025168.5 1642027.5 1915998.3 1269844.8 3142832.7 0 0 0 1643106.6 1746640.5 706114 1171110.1 1869992.4 2240989.3 3981600.2 2578281.8 1198304.7 3149116.5 1154114.6 2606911.1 1454568.6 1738732.1 2485111.2 743477.3 2092834.7 1207537.5 1544207.5 1301795.7 0 2864949.3 0 0 0 1547250.3 2090411.9 1842818.9 1537920.2 1283075 1594671.5 1259535.8 1473082 0 0 1284021.1 1336842.9 2057908.5 1686066.7 1333714.1 2063039 888142.7 0 1242281 1355378 1131245.7 0 0 2958396.9 2041986.2 1845045.9 1810748.3 1737756 1510075.2 2095821 1545950.6 4187878 2070364.8 1614139.4 1766230 1645408 1285404.6 1260544.7 1111992.1 1627342.9 0 3972528.1 1667561.6 4851743.2 2193128.9 0 3070629.6 0 0 0 1227332.4 1770555.7 2255301.4 989856.8 1667148.6 2051087.1 0 1085037.5 1752774.7 0 558149.4 2378530.5 2653143.6 2247745.5 1777133.5 1029646.5 1621842.7 4210284 0 1912812.9 0 1802676.4 2197189 1410888.6 2013284.5 1849563 4145466.3 2042818.9 1490896.3 0 276488.3 1787535.4 1714453.7 1844710.7 0 1540359.6 1810248.7 1576363.6 1349602.4 2107905.5 3234123.6 1123718.8 1570662.1 929213.5 0 0 0 0 0 2798071.8 0 1428893.4 0 2129715.2 0 1482695.8 1226614.2 685477.2 691309.8 995569.4 2540384.9 1754670.2 1919345.8 1831388.9 0 969182.8 1533036 3266598.3 2106015.9 0 0 3372618 2456424.6 2895934 1074878.5 2217950.1 2691758.7 1332986.9 3220477.8 0 1880346.9 1109091.3 1231528.1 1550744.9 3350897.8 1389004.1 1579456.7 2816686.4 2028749.4 3074148.7 1405824.5 1892362.5 1569030.5 0 0 0 0 0 0 1740597.6 1505154.3 1630240.5 4252389 0 1513064.8 0 1986224.4 3625632.2 1937829.6 2935099.6 1788226.3 1444469.6 1639532.1 1746137.4 2013498 1997355.7 1645485.6 3909900.2 2037475.5 0 0 1835531 1984275.5 1114768.8 1598994.9 2122305.1 1172730.2 2168375 0 1812228.9 2158213.6 0 1954433.2 1043544.7 0 1586076.1 1099682.1 1735485.7 1288054.1 2485662 992537 1588953.8 4681055.4 1987570 605.0901_55.5 C00389;C02806;C03662;C08577;C10068;C10072;C10078;C10079;C10105;C10177;C10192;C15031;C15433;C16154 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;1-(6-Oxo-6H-dibenzobdpyran-3-yl)-1H-pyrrole-25-dione;UDP-L-Ara4FN;Uridine 5-diphospho-beta-(4-deoxy-4-formamido-L-arabinose);UDP-4-deoxy-4-formamido-beta-L-arabinopyranose 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+Na;M+ACN+H Multiple InChIKey=REFJWTPEDVJJIY-UHFFFAOYSA-N;NA;NA;NA;NA;InChIKey=VYAKIUWQLHRZGK-UHFFFAOYSA-N;NA;NA;InChIKey=YXOLAZRVSSWPPT-UHFFFAOYSA-N;NA;InChIKey=ARSRJFRKVXALTF-UHFFFAOYSA-N;NA;NA;NA 605.0901 55.5 4;4;4;4;4;4;4;4;4;4;4;4;4;4 605.316_27 8638599.5 4191582.8 0 0 12763535.6 8159239.1 6075718.1 12866942.9 11124543.5 13133079.1 3827735.6 9040262.4 12123089.4 8677237.1 6544129.6 9438799.4 10361084.8 16206580.5 4908907.7 10298112.9 14189586.9 8737147.3 8798527.6 6146358.1 13324735.5 4683771.7 0 13879247.1 4156167.2 2984748.9 11833992.8 10295335.6 4102933.9 8345088.6 759382.2 3697748.3 10362694.8 5586402.1 4961476 10643706.9 5919955.5 4498827.1 5555030.5 7618910.1 6324448.3 3863644.7 7309514.7 4397031.9 3855989.6 0 5150831.2 6841480.9 0 0 9506558.9 9404012 14410696.9 12620805.8 6404890.6 12089650.3 7910882.8 10104273.4 6580079.2 10214108 4999765.6 10587654.5 2828391.4 10235859.9 4632457.7 8976563.6 9523290.3 20128537.5 5279997.5 4454503.8 0 12836559.9 10658828.5 3322527.2 8616114.7 9733706.8 7049993.5 7308591.9 5150121.6 6339506.4 3931738.6 0 3204001 4142895.1 6436301.8 14561867.8 3528378.3 11494652.5 11065762.9 1797747.1 3360466.5 4763588.1 10224431.7 0 0 4120933.6 0 0 0 0 5383028.4 7831592.8 6407087.2 5336187.5 5735267.2 8555123.1 0 11772309 7267379.5 9238658.7 4333722.6 0 2990067.3 4767397.1 0 3159635.1 7800718.4 9416532.9 0 1027731.7 0 7723991.4 0 5495898.6 1193753.6 11894041.2 7051418.3 7190074.4 4826732.6 7207040.5 9896583.2 9506029.1 10813963.1 0 4273724 6774097.4 12564233.4 0 10144055.4 9624005.9 9871300.3 5400216.1 0 0 11037822.1 3842788.4 0 0 15643456.4 9917490.1 4969072.1 8396508.7 11718258.6 12353785 10307257.6 5137720.2 8087853.1 7076222.1 5629349.2 15211680.8 3346210.5 3697875.4 8947452.8 9034170.5 6496552.8 9262029.2 10142767.8 6798450.2 2010671.1 0 0 8079025.4 14323100.6 5558559.2 9111316.8 4116245.7 7923731.9 9236432 7043636.6 13225936.2 18215271.9 6673711.4 6945650.5 12702525 2794350.5 4081374.3 5598018.1 9910084.4 8492029.6 9507511.3 3941344.4 1686277.3 0 0 7849460.4 12880122.7 0 16930855.5 8004708.2 7113355.9 5291056.3 8403621.2 6132920.7 12128236.8 4101768.8 6696142.6 6484046.3 2386970.5 4914654.8 5568811.8 8291024.1 5457217.9 7051486.7 6079506.5 4030793.9 6253629.7 10846738.8 3790604.6 0 0 9206401.4 5427377.2 8400248.9 4745693.2 7473631.8 7326822.3 1976350.6 15653452.7 2121379.9 6332392.7 0 4788573.5 7752789.1 8388652.6 3026796.8 7027062.9 4017133.5 0 10604813.2 0 0 5012518.2 15987887.2 605.316_27 C08658;C10302;C10719;C14243;C18166;C19934;C20201 Anopterine;Arnebinone;Nordihydroguaiaretic acid;NDGA;33-Dihydroxyhexestrol;44-(12-Diethylethylene)dipyrocatechol;Enterodiol;Prosolanapyrone III;4-Methoxy-2-oxo-6-(1E7E9E)-undeca-179-trien-1-yl-2H-pyran-3-carboxaldehyde;(-)-Solanapyrone A;Solanapyrone A;4-Methoxy-6-((1R2S4aR8aR)-2-methyl-124a56788a-octahydronaphthalen-1-yl)-2-oxo-2H-pyran-3-carboxaldehyde M+ACN+Na;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H Multiple NA;NA;InChIKey=HCZKYJDFEPMADG-RYUDHWBXSA-N;NA;InChIKey=DWONJCNDULPHLV-HOTGVXAUSA-N;NA;NA 605.316 27 4;4;4;4;4;4;4 605.3983_25.3 0 1655444.4 9243540.8 10698762.1 0 0 1251927.9 0 0 0 0 0 0 0 0 0 1045763 0 0 0 0 0 0 0 0 9240203 11062178.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9972415.2 8976235.4 4181343.7 457093.5 5716968.2 6614576.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7211458.5 10583801.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9045483.8 11788687.2 1634226.5 1742845 8706197.4 11585643.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7019843.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6163519.7 12217763.8 1859721.9 1653546 6729444.1 14969925.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6103532 10543487 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6475594.5 7542626.4 2945039.4 2372868.7 8071269.4 10463712.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8573821 8326621 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13059815.8 8877882.4 789748 0 605.3983_25.3 C05804 2-Hexaprenyl-3-methyl-6-methoxy-14-benzoquinone M+2Na-H Unique InChIKey=RLVSEUWSBSQQOE-NSUIJKAQSA-N 605.3983 25.3 4 605.4408_25.3 0 0 0 0 0 4260761.3 772714.5 0 0 1539239.6 0 36873.8 0 0 49971.2 0 0 0 0 0 0 195142.8 2249939.3 0 0 0 0 0 836211.5 0 0 562201.7 0 0 0 0 0 0 3425794.5 0 0 1686663.5 0 0 0 3808985.9 0 4029760.3 0 0 0 0 0 0 0 0 0 0 0 1491718.3 0 554794.3 0 0 0 0 2123423.1 0 481271.7 0 0 0 806810.9 0 0 0 0 1333829.6 0 0 0 0 0 0 2065172 1340681.6 0 0 256728.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5305875.2 0 0 0 0 0 0 2235705 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1708906.1 0 212488.6 0 399082.7 0 372748.9 495017.3 0 0 0 0 0 0 738944.1 0 410095.6 0 0 0 2426743.5 0 0 1433880.2 1262834.3 0 0 0 1187912.5 1659546.6 5226047.6 0 0 404832.1 0 0 0 0 0 0 0 0 6150813.6 0 0 0 0 0 0 0 0 0 0 0 1336658.4 0 0 0 0 0 0 0 0 0 0 4602510 0 0 0 0 0 0 0 985679.9 957787.7 0 0 0 543171.2 0 0 1181622 0 0 0 0 4586638.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 605.4408_25.3 - - - - - 605.4408 25.3 4 605.4772_25.5 0 0 0 0 1510163.3 0 0 1479467.7 2443866.3 0 3102050 0 0 0 0 0 1082970.1 0 2170022.7 0 1466589.7 0 0 1229343.8 0 0 0 2492375.4 0 2881203.8 633094.2 1703083.8 1215113.9 853744.3 0 6290964.4 1708271.6 0 0 0 0 0 0 0 1393307.6 0 2362978.4 0 0 0 0 0 0 0 1342839.7 0 1468231.5 0 0 0 0 1430416.5 0 1651645.6 0 0 0 0 0 0 1579279.3 0 0 0 0 0 5007814.2 0 1293991.3 1073179.7 0 0 0 1989884.3 2380832 0 4505658.2 0 0 0 0 0 973613.9 0 3250801.9 1478453 4134367.2 0 0 0 0 0 0 2786973.8 0 0 0 0 1042999.8 3016514.6 817966.1 0 935928.4 0 1917919.7 613660.6 3733945.1 0 0 3185809.3 0 1324035.3 0 0 1849697.6 0 0 0 1335823.7 3144212.5 0 58231.1 0 0 0 0 0 0 2562974.8 0 0 995693.7 2651921.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2349050.7 0 0 0 0 0 0 1874207.9 0 0 0 0 0 0 0 1745431.4 0 0 373238.1 0 0 0 0 0 0 0 0 0 0 2101859 0 0 0 0 0 0 0 0 0 0 0 0 0 3466221.2 0 0 1127289.5 0 4713789.7 0 0 0 0 0 0 0 0 0 0 2375904.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1687881.5 2373109.3 1507272 2210205.7 0 1141278.9 1225590.1 0 0 0 0 605.4772_25.5 C08467;C08470;C08545 Asimicin;Bullatacin;Bullatacinone;Squamocin M+H-H2O;M+H-H2O;M+H-H2O Multiple NA;NA;NA 605.4772 25.5 4;4;4 605.6078_55.7 3325210.4 1889641.3 1755572.2 2108199.1 2951524.9 2416594.8 1898069.3 2995959.6 3258522.5 2697438.8 4588629.3 2755345.6 2993975.7 3434490.1 2852915.3 3438144.1 3073081.3 2644072.8 3684314.2 3553681.6 3356770.2 2922560.1 3221663.1 3843421.3 3453273.6 1358462.8 1960753 2842032.1 3463951.9 4197468 3285018.8 2585910.9 3702212 3589612.3 4120730.3 2894127.7 3683798.9 3031705.7 2800458.9 3028887.7 3539568.9 2692923.9 2820685 2521985.6 2640654.3 3429673.4 2966116.5 2967317.9 1806471.3 1600933.4 2137122.5 2292647.4 0 2299447.5 3428438 3154219.6 2959775.9 3129147.8 3415713.6 3318854.9 4467590.6 3380200.9 2793563.7 3482203.8 5289697.5 3731147.9 3117800.9 3194809.1 3562978.8 3204076.3 2554097.5 2929280.9 3253081.2 2804194.4 2249217.3 2243514.9 2993324.1 2837921.6 2817341.2 2813547.9 3555244.1 3216154.3 5630129.5 3130150.4 3161218.7 2635017.4 2693804.2 2886479.4 2467493.5 2569815.1 3282382 1969508.8 2840310.9 3020370.4 2673079.7 2503537.2 2325487.2 2091811.3 2280689.3 2009089.2 1846350.1 2226475.3 1698334.7 0 0 3059407.3 4240636.8 3096811.9 3393856.2 3776946.6 3632299.1 0 3076550.3 3375079.3 3112859.9 2735438.3 2820028.3 2640824.2 3073656.8 2894180 2604875.6 2244392.7 3438935.5 1671753.3 3109724.1 2394782.2 4074462.1 0 2166683.3 2972245.9 3333807.1 2379306.2 2946247.2 3149468.8 3103707.6 2877434.2 1955467.2 0 3719497.1 3777590.5 3376592.3 1578505.3 2913448.1 2686501.6 3663842.5 0 3590424 3219807.6 2903229.9 5171454.6 2101555.1 869257.2 2200200.3 2757004.4 3363604.9 3394808.1 2913769.6 2883566.9 2659927.7 3786200.7 2933481.4 3134513.2 3034853.9 2617067.8 4352430.5 3911261.8 2909838.9 2625660.5 3140339.8 2502661.4 3395128.4 3316364 3615195.2 2931463.4 1268639 3289790.1 3294845.6 3135355.3 3587673.5 0 3128178 3222793.8 2857278.9 2932785.5 2622689.7 2835274.5 2896622.2 2039274.7 3027225.3 3265623.8 2907625.2 3086137.8 0 2219355.5 3122048.5 3053292.2 2480805.5 2975228.1 2108392.2 2161494.4 2536079.5 1486397.4 0 3603607.4 3575418.3 0 3396690.7 3700744.8 3608978.1 3418842.2 2956936.2 3633362.2 3295732.9 3541428.5 3393770.1 4025713.6 3617755.6 3512808.4 1949891.3 3327433.6 3108398.2 2981462.5 2460840.7 2096508.4 3471069.7 2990148 3542433.7 3547593.7 2168757.3 2842163.5 3139109.1 2062054.4 2755384.3 2356164.5 0 2812816.1 3256787.1 0 3827620.9 3170246.1 2774255.7 3789377.3 2765597.9 2385079.6 1779487.2 1472675.9 2159228.8 605.6078_55.7 - - - - - 605.6078 55.7 4 606.0885_55.4 0 0 0 0 3725326.5 0 978383.7 0 4650535.7 0 0 0 2597054.9 335227.5 1382240.9 0 0 1644797.2 955162.3 3145980.8 957038.3 0 0 937716.7 0 0 0 0 0 0 3966566.9 0 4893944.1 0 0 0 1709265.7 5172133.4 2695163 400817.8 2487054.5 0 1112333.9 0 3433515.2 0 0 0 0 0 0 0 0 0 1408570.9 0 1383676.6 3797992.7 0 0 2972107.2 6655023 0 495586.4 5140581.6 0 0 0 2486052.5 0 0 0 0 0 0 0 0 0 4438883.3 0 0 2787555.7 0 0 0 905550.7 2346243.4 928796.2 5371846.4 0 763571.3 1113612.7 3112810.3 0 487651.2 777543.5 0 0 0 0 0 0 0 2475860.6 0 0 4490953.4 650636.9 0 0 0 0 0 0 0 0 0 0 849874.8 0 828964.9 0 164499.9 0 0 0 0 0 0 0 0 2798892.5 0 0 0 2531454.3 1283654.6 0 3921512 810420.2 4829175.6 3433139.6 0 0 0 0 0 0 0 0 0 0 0 0 788382.5 2662430.5 0 0 3205647.7 125390.3 0 3431743.6 0 1694641.5 4314176.5 1189279.5 5853507.9 123115.2 0 0 0 4884509.6 1611584.9 0 0 0 4994219 0 1055772.8 2454209.2 1446476.1 0 0 0 0 0 0 0 0 0 1627682.6 2065388.6 0 0 1261081.5 0 0 0 0 0 0 0 0 607971.7 0 0 0 7438848.4 0 0 0 2867187.5 0 906844.5 0 0 0 637189.9 1450118.4 0 1917492.7 500688.8 0 0 0 0 0 0 0 2897915.2 3104889.3 0 0 0 0 4254617.7 0 0 2556106.2 0 4137204.7 0 1814397.8 0 0 0 0 606.0885_55.4 C00096;C00394;C01581;C02280;C15925 GDP-mannose;GDP-D-mannose;GDP-alpha-D-mannose;GDP-glucose;GDP-D-glucose;GDP-alpha-D-glucose;GDPhexose;GDP-L-galactose;GDP-L-gulose M+H;M+H;M+H;M+H;M+H Multiple InChIKey=MVMSCBBUIHUTGJ-GDJBGNAASA-N;InChIKey=MVMSCBBUIHUTGJ-LRJDVEEWSA-N;NA;NA;NA 606.0885 55.4 3;3;3;3;3 606.2957_42.1 11375906.8 2451397.3 1782318.7 2904457.2 0 0 0 0 0 0 0 0 0 0 0 4605495.7 0 0 0 3630908.2 0 0 0 7104812.4 0 3047737.9 2361271.1 0 1186702.6 0 0 11037412 10881461.8 1495905.9 3659881.3 0 0 617952.1 0 0 0 0 1426006.4 2144967.4 2078700.5 0 1832993.9 0 2985778.6 3537330.9 1876860.3 2205727.6 0 3571027.1 2253122.6 4548841 0 0 0 0 0 0 2337401.7 0 0 0 2814255.6 0 3934097.9 2196229.4 0 8824128.3 1814837.1 2454250.2 2253667.3 2417995 0 1440040.2 0 8064633.7 0 2871285.2 2499495.8 0 2706297.8 2930599.6 2248423.6 2740071.7 10643706.1 0 2349542.4 0 17737221.6 1736081.5 0 0 2277642.4 2992785.6 2222833.4 2685639 3519469.1 2577017 2457033.5 577775.5 1522168.3 1095042.5 0 2287951 0 3974232.9 962748.8 0 2795471.4 6633360.9 0 3255460.4 2886153.4 7087822.2 1943493.2 1347741.6 0 1886908.6 1501781.2 3708024.7 2709215.6 3339494.2 12609147.3 0 1677509.1 0 0 0 3139456.1 3596830.8 0 0 0 0 1122615.6 0 12868584.8 4310253 0 0 2411009.7 4134426.6 2762227.5 2459032.8 4575648.9 1216406 3114389.1 1577044.6 0 0 2241010.5 0 8479969.4 0 0 1917999.7 0 0 0 0 3695317.2 2384137 4036626.3 0 0 0 0 9503633.4 1074586.3 3511770.6 1817187.2 1069743.5 0 3194147.9 6395685.9 1978049 0 0 0 0 0 1232621.6 3573727.2 11658584.1 2997501 2129629.3 0 14681598.3 2622967.9 0 1424914.3 2925973.8 3595598.5 6626931.4 3460684.6 7845552.3 2540960.3 3379665.4 3382521.7 161148.4 3581228.9 3434738 0 0 1583887.2 2120099.9 0 4563246.1 3412904.3 0 0 3558346.7 2950708.2 580885.8 4668543.3 4028951.3 10378492.6 0 2215581.3 5164740 1852948.8 0 0 0 1300702.6 1295883.7 0 14188694 2351563.3 2110901.1 0 2907142.5 9062750.8 0 0 178971.8 0 0 2406547.6 3368259 2311819.4 3031848.1 0 606.2957_42.1 - - - - - 606.2957 42.1 4 606.3189_27.8 13446061.8 0 0 0 2884965.7 2375699.8 0 4557613.8 3574000.6 2869923.2 0 1046563.2 8702520.4 8128714.8 0 2043539.5 1837270.4 5730409.8 0 5075590.8 4669310.9 9159027.3 1838611.8 174968.3 7838846.9 0 0 3832841.5 0 0 2010399.9 0 0 7670197.7 0 53364.5 2315094 0 6830376.8 0 0 0 0 0 11037423.5 659395.8 0 7699371.9 0 0 0 1710685.2 0 0 2089423 2743684.9 5280158.9 6278372.1 731068.9 4444531.6 0 2526324 0 0 0 2458118.8 0 8167295.3 0 10189130.4 0 11391353 0 0 0 0 4485997 0 7788793.8 0 2630770.9 0 0 589997.6 0 0 0 0 0 4881738.4 0 3535744 0 2739103.8 0 0 1029224.9 0 0 0 0 2001834 1987450.4 0 0 0 0 0 14239234.6 0 0 2799467.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 760908.2 0 2251965.2 8738546 0 0 0 2913502.3 4385137.3 5470549.7 0 0 7967402.8 0 0 0 9342216.4 2558826.7 0 2508844.5 2845813.1 4792966 0 0 0 4366325.9 2412173.7 0 13127285 0 3742713.4 5213952.8 1961948.3 2734044.1 2288016.8 0 6939266.3 0 0 7987553.4 0 0 5773218.1 3098244.3 0 0 0 0 2807926.2 3708604.7 0 0 0 2641210.7 0 1771599.2 0 4778926.9 12781106.5 0 14228071.2 0 0 1923634.8 0 0 7227970.2 0 0 0 0 0 0 0 0 0 0 0 0 0 2504973.8 0 0 966491.5 0 0 0 0 0 0 0 0 0 0 0 3661784.3 0 0 0 0 0 0 0 0 0 0 3308781.6 0 0 0 0 0 0 327270.3 0 9521249.5 0 0 0 4654789.2 606.3189_27.8 C11296 N-Acetyl-leu-leu-leu-tyr-amide;NAc-L3Y-amide M+2Na-H Unique NA 606.3189 27.8 4 606.472_25.5 0 0 0 0 0 4672595.6 2798016.3 0 4285931.7 3837446.3 641389.4 1798221.4 0 0 1444740 0 0 485710.7 2397828.5 0 0 1078879.4 1056397 0 0 0 0 0 1594340.4 1102374.4 0 0 955249.1 0 0 1168874.9 0 0 4090762.3 0 462775.1 4489193.2 2942842.7 0 3199952.8 5254534.9 0 4763942.6 0 0 0 0 0 0 1994813.3 732043.6 0 0 1341946.2 3450948.1 0 1592351.3 0 1378534.5 0 2643594.4 5021190.7 744911.8 1905119.3 0 0 0 4917213.4 0 0 0 0 5300618.5 0 557244 3124389.4 1487343.9 0 0 2622497.5 4822370.9 3214775.4 0 3095635 0 594390.8 521763.4 0 0 0 0 0 0 0 0 0 0 0 3480605 0 0 0 0 0 0 1426061.2 0 0 0 264816.5 0 1919479.8 0 381996.8 4968534.5 0 1859920.2 2553553.3 0 2532512.9 0 0 847362.8 0 0 0 2350878.1 0 0 0 1547656.3 0 0 4606026.9 0 1573163.1 0 1938423.5 0 3484263.5 0 0 0 0 0 0 0 0 0 1743545.1 0 0 0 1340085.4 0 1050097.1 3666077.3 0 0 0 0 3491586.5 0 5923278.7 0 0 1825313.9 945416.7 0 0 0 0 0 0 1183915.3 6489422.7 0 0 0 0 0 1425294.4 1044237 0 2124735.7 3078966.9 0 0 0 0 1132274.6 0 0 0 0 0 0 0 6066662.5 2079377.7 0 1797774.9 0 1765119.7 0 0 3401401.9 4697699.5 0 0 0 2293160.7 0 0 2459525.7 0 0 0 0 6625077.2 0 0 0 0 0 0 0 0 0 0 1378533.5 1445181.5 0 0 0 1210783.5 0 1042970.1 0 0 0 0 606.472_25.5 - - - - - 606.472 25.5 4 606.5092_26.9 5913616.4 0 0 0 1226587.1 0 0 9311488.4 0 0 0 0 0 0 0 4179191.7 2746472.5 1240592.3 0 5462906.3 0 0 0 0 0 0 0 0 0 0 3793897.5 7112955.8 0 0 0 0 0 3877408.3 0 2512738.3 0 0 0 3430692.9 0 0 8604152.6 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 3414054.4 0 0 0 0 3053791.2 2251357.5 0 0 0 0 0 0 0 0 0 3569667.3 4880053.6 8940225.4 0 0 0 0 0 0 0 0 0 3024072.7 1995833 6060726.3 3502586.5 0 3559693.4 2840184.9 0 0 0 0 0 0 0 0 0 0 10476829 0 10382570.1 0 0 0 2996464 0 0 0 4249862.7 0 0 2441496.5 0 0 4792420.8 0 0 0 3216764.6 0 6691020.5 0 0 0 0 0 0 0 0 0 0 0 0 3209569.9 4103437 0 0 0 0 0 0 0 3939485.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3100646.7 0 4030200.7 0 0 0 0 0 0 0 0 4014747 3813443.1 0 0 14059382.5 0 0 0 0 0 0 0 0 0 3190861.9 0 0 0 0 0 0 5622981.7 0 0 0 0 0 0 2470225.8 0 0 0 3469072 0 6349554.4 2953404.3 0 0 0 0 2911637.3 0 0 0 6636046.4 0 3300063.3 0 6135506.4 0 0 0 0 0 606.5092_26.9 - - - - - 606.5092 26.9 4 606.5683_56.1 86842475.4 50693233.6 66832584 69382405.7 91484621.7 107318461.3 109423434.3 99992824.5 108731446.1 99087927.3 119094025.1 99628551.3 102946907.4 100481559.7 108136928.5 102290089.3 98658710.4 104270292.8 111771963.6 104769897.9 103730861.2 105316299 102026904.4 120516820.2 109625423.5 72878865.2 71319073.1 92308448.5 115879561 122723161.9 104193061.3 105401641.6 110690085.2 97887756.5 126844080.8 104583335 111286121.1 112909964.4 105272662.5 103013826.8 115630340.2 103062502.4 108928920.5 94945459.7 98394371.2 119623946.7 102901897.6 92471998.2 68810402.9 67509981.9 56192515.5 63329655.8 87663005.5 85840271 102344552.7 109461943.6 97405744.6 101742904.4 115599777.8 106414685.7 114047182 126311756.9 115394176.9 101169730.3 113936207.2 129371894.6 107163168.5 101429956.5 119259277.8 121127407.4 108636728.5 99892287 96523252.6 112189593.7 81826513.9 84791564.6 105087953.2 114931143.4 105317774.9 112761924.3 105830938.2 118763256.9 142690361.7 96665300.9 104538035 94837675.1 95945090.4 101623821.5 102942533.7 88957388.1 113313978.9 95963450.7 79907906.4 108714180.4 97251503.2 99362307.6 98233092.4 64455997 63984316.9 51713409.4 56081374.3 71495158.3 70517116.7 109548824.3 105591098.2 102611993.9 112376329.3 95749940.4 106367169.1 120581281.6 116673108.5 107306545.8 114308552.3 102648614.2 116889396.3 93116701.4 108730346.6 96597414.5 98348124.2 96526190.3 93113906.1 114349096.7 98125236.7 69498983 105757688.3 96469025.1 174614795.6 95905630.9 96789501.4 97850351.3 96552708.8 96968260.2 114954439.9 105404506.8 94321313 104286080.4 99152566.3 0 99000907.1 100239480 100991397.3 100552208.7 97487022 91257653.6 110570372.9 132736719.1 101028201.6 100482052.3 83357552.5 56674364.4 94395711.4 38092335.8 94455914.6 96725286.1 103025186.6 106291007.8 96966638.4 92771938.2 81412872.1 111627218.4 100126732.9 98705526.4 100254953.5 103920128.2 122920929.8 136659809 99967363.9 101680406 112633175.6 107243473.1 102833121.1 110273692.5 110136774.7 89734565.4 49978092.2 109561345 111390891.2 115517957.4 106579429.8 115433203.7 115682148.5 102126300 97804523.7 105434240.9 95752957.8 100884008.7 108990332.2 94309854.4 107973141.1 100308245.9 95129265.7 99289396.3 92093858.9 97345389.6 105762665.2 105917893.7 107045199.3 102655696 59705412 62381823.6 71559531.4 68234378.3 108733001.8 119217429 112385674.3 115350182.4 118643246.7 118664944.6 110892382.5 108972077.2 111974117.7 117712901.6 108843604.8 115392387.4 109969799.4 119659637.3 108820103.2 109743609.9 99296251.9 111915564.5 104165194.8 112768306.1 76257197.6 73469855.4 106919678.9 106423772.1 116826955.4 106369392.3 95622772.4 107329108 103401241.6 83501267.6 97069188.9 95722700.6 0 95685622.8 93741447.6 105905766.7 104042344.6 102640678.7 101831386.1 104040802.7 91385298.8 64237852.4 63034188.9 55485920 98650043 606.5683_56.1 - - - - - 606.5683 56.1 4 607.0165_48.8 0 1252977.5 1284971.2 0 0 0 2042473.7 0 0 0 0 0 2845717 0 5455403.4 1671514 965495.2 0 577105.3 0 0 0 611315.2 1746110.8 2163881.4 1949062.2 1454794 1985937.6 5307348.8 0 3416462.9 710207.2 0 0 580925.5 0 3441987.9 0 2627232.4 1574509.9 0 605423.9 0 0 0 0 0 0 2063974.6 0 1288837 0 0 0 4091896 143136.3 1888826.8 2763509.9 0 125103.4 4991863.5 0 1614358.6 0 0 3160092 270976.5 0 1937735.5 0 2669440.2 0 0 0 0 0 0 3479744.2 3335795 0 0 0 0 0 0 2188136.9 1344076.9 0 4644369 0 2295201.6 0 1849707.6 289811.5 928113.3 0 0 1542566.3 0 0 2797530.2 2356664.4 0 0 0 0 1166115.6 0 5538498.8 2231421.3 0 0 502573.1 0 612379.7 0 0 0 0 0 3499841.7 1471073.1 1434646.4 0 0 0 0 1714959.4 0 0 0 0 828036.7 0 0 0 1067779.2 0 0 4287490.3 0 0 0 0 0 0 0 0 0 0 0 0 0 301393.8 0 3172067.6 2897173.3 0 860846.2 0 0 288318.2 0 0 0 0 0 0 0 0 0 0 0 549986.2 1194886.7 0 0 3715448.4 0 0 0 0 0 0 619799 0 0 3143247.8 0 2899727.2 4274166.1 0 0 2292777.7 0 0 1519657.9 1311627.9 0 0 0 0 0 0 0 0 0 0 5407297.3 0 0 0 0 0 0 1210082.2 0 0 0 0 0 0 903296.1 2147413.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1827750.7 0 0 0 0 0 607.0165_48.8 C14206;C16617;C18813;C18921 M1;2-(((35-Dichlorophenyl)carbamoyl)oxy)-2-methyl-3-butenoic acid;6-Mercaptopurine ribonucleoside triphosphate;6-Thioinosine-5-triphosphate;Tri-allate;Triallate;Myclozolin 2M+H;M+2ACN+H;2M+H;2M+H Multiple NA;InChIKey=GQNRDWAOABGWGP-YPLCUDRINA-N;NA;NA 607.0165 48.8 4;4;4;4 607.2526_28.5 0 0 0 0 3724784.4 0 3235745.2 0 1479723 978760 0 3129472.6 878589.3 1763542.6 4017033.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1257587 0 0 0 0 0 0 2002623.8 4558160.5 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 860979.8 0 0 0 0 0 0 0 2929921.9 0 0 0 0 0 0 0 0 0 468470.5 0 0 0 0 0 5018871.5 0 0 0 0 0 4324668.5 0 0 0 3566981.8 0 3120888.2 0 0 2121775.8 0 0 0 0 2519570.3 0 0 0 1674402.2 0 0 0 0 0 0 0 0 0 0 0 1908448.6 1622129.2 0 0 0 1101627.5 3101765.4 0 0 0 0 0 0 0 0 0 0 3220523.7 0 0 0 0 0 0 3583342.4 0 0 2173003.6 554218.4 0 0 0 0 0 0 0 3227702.8 0 0 0 181661.8 2947201.6 0 0 0 0 0 3318844.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2584231.7 0 0 2031573.2 0 0 3086979 0 0 0 0 3236482 0 0 0 0 0 0 0 4996078.1 0 0 0 0 0 0 0 0 1978574.5 0 0 0 0 0 0 0 0 0 0 865155 0 0 0 0 0 607.2526_28.5 C09464 Ipecoside M+ACN+H Unique NA 607.2526 28.5 4 607.2647_78.2 4387202.9 3332294 0 1251339.1 4385177 4865048.9 4634086 4128669 4936935.1 0 1810539.5 4528665.4 2758776 3454113.4 4574209.6 3866172.1 3648284.4 4084836.9 3281874.3 5210805.4 5130744.2 5877484.9 4149548.4 2922861.3 5735442.8 1371515.4 1140770 3936839.2 6692122.1 2285477.3 4696854.8 4447996.2 3191074 3532480.7 4567559.5 3058760.5 3041992.4 5908320.8 5180564.8 3021020.1 2576693.6 4063689.6 3004022.6 4627848.6 4871255.2 5654029.8 4955573.4 4097472 740255.9 527824.3 1836377.9 1478944.4 1961770.4 1888592.6 4375957.4 3892365 4061283.8 4244667.8 3445104.7 5039929.3 5442953.6 2963593.7 4825511.6 4075884.7 5827671.8 5258687.6 4609990.1 4076498.6 3933351.1 6053854.1 1487945.7 4418105.5 5033190.9 5930173.6 1594533.3 1618929.2 4505910.4 5150208.5 4610616.6 5094394.1 3373603 6019132.1 7405502.1 2778409.3 4379736.5 4610635 3647581.1 4154940.5 4894954.2 2915801.7 4923895.8 2464118 3732187.5 4443717.9 2943710.5 4634022.5 4480596 1307671.9 1118284.1 1484074.2 1540620.7 1127739 1007794 4755417.2 5237515.5 4080039.8 4397786.7 3837363.2 4438489.9 5526958.8 5492378.4 4481068.8 5008731.4 5451635.4 4183463.5 3764113.2 2997172.6 1925341.9 3670255.4 4031328.7 4094590.2 3469371.1 3766494.2 1214027.8 3785719.4 3323284.8 9138599 3398806.3 1981353.1 4217475.3 3364545.4 2748374.5 4798954.5 4715714.3 3363487.7 2276457.4 3644374 0 4552412.1 4213611.4 5209299.3 4045846.4 4362060.2 3468147.6 5078287.7 5794900.6 0 0 2211579.9 0 4240713.6 0 3131487.3 0 6899936.4 1462750.3 3569356.2 1936785.8 1504227.1 4518451.9 3808167 4015789.9 1375323.4 2404273 2177125.7 7679337.2 3637824.8 3715662.1 3181745.9 4577494.6 3193410.5 4727001.5 3949080.2 0 0 2229665.8 2975296.5 6201277.5 4059478.3 5822496.7 3922384.1 4405258.3 3213459.7 3178400.7 3766853.4 3118894.1 4325877.1 4079918.1 5471828.6 3165637.5 4230831.4 3535028 4478757.9 4382352.7 5052081.5 4808348 0 0 902242 0 0 0 4475564.4 2560329.6 5322262.4 5803320.7 5198512 5776583.5 6272707.3 1381748 4650119.9 4938200.3 4132435 5502838.9 4551558.3 5241828.4 6209710.6 4302462.3 3385386.8 4779885.1 4651737.2 5811941 2589370.9 626237.3 3727529.7 5313471.9 3075238.1 3685674.5 1815340.1 4844567.1 4005039.7 3297790.2 2963447.4 1650491.8 0 3366713.9 4040441.6 4969142.3 1307425.7 3382663 3515339 3377883 2891734.1 0 0 0 2444171.3 607.2647_78.2 C17431;C17861 Kanokoside D;Atractyloside D M+H-H2O;M+2Na-H Multiple NA;NA 607.2647 78.2 4;4 607.384_40.7 1537795.7 2808424.6 0 0 3204522.4 3383442.8 0 0 0 2750210.8 3498554.6 0 2739728.2 2251617.2 4630964.6 2380864.8 2080274.7 6729596.9 2722826.5 1503440.3 0 0 2860367.8 1651323.3 2643547.8 2097391.5 3098755.8 2744986.9 0 3471650.3 1766681.8 3258050.9 2391742.6 1639996.7 16841924 5125381 1520069.5 0 3044808.1 2014985.1 0 3103353.1 3548877.1 3165109.8 3467438.9 4168765.5 2838744.1 2034323 0 0 6906561.6 3177505.6 3480359 4516574 1122029.8 2673614.1 1467830.7 3872101.8 1974971.4 3013967.9 4163292.5 4756139.2 2060656.6 0 3825958.1 2042536 3299005.8 3468724.2 1221994.9 1293107.3 2603118.2 2084740.3 1249523.7 0 0 1830416.9 2350642.1 0 3438553.4 0 2940566.7 0 13383149 0 5365747.3 1372103.6 0 2260314.8 2261773.2 0 8794413.8 6282698.4 0 1088095.4 2682610.4 4058215.4 1203872.1 0 0 1437163.2 1672678.6 0 0 3355205 6252665.9 5138530.4 2900112.5 994890.9 5754617.8 10666437 6035511.6 2774051.6 2365741.8 2477984.1 2852477.8 2102248.2 2634974.2 1047115.5 2451206.5 0 1542776.4 1975336.6 2349424.2 0 1919649.7 2969497.4 12886210 1178637 0 1619075.8 0 1303770.8 6117037.2 3115374.2 0 3320820.2 2248082.2 0 0 4346386.1 1533734.9 2650141 3206715.1 1527467.7 5529410.4 0 3644678.8 3818937.1 2239850 1855162.5 2019020.7 4536579.4 0 1830749.6 5524091.2 0 3154361.3 5636503.3 2485913.1 1912771.9 6562551.4 2773463.4 2918825.5 2683180.9 2581077.3 6232395.3 2404989 0 0 3549222 0 5020139 1863269.1 0 0 7609125.8 1979713.1 2749373.7 2623297.6 4923049.3 0 0 0 2453075.6 2226729.7 3318665.3 3181796.4 1706240.1 2136237.3 1158577.3 0 1869432.5 1898345 1729677.1 4162005.8 0 3103526.5 1893671.5 15993512 5162976.8 0 0 1138111.3 5294719.8 6707071.9 8879462.5 5444398.9 7934683.4 2529007.6 2279046.4 0 0 8613161.9 1226913.4 784736.3 1016153.3 0 1363617 3767677 0 0 2878544.7 0 0 198344.1 5309037.5 2309455.1 701624.1 2137183.4 0 1006659.2 0 1870733.7 4146103 0 6062798.3 1185191 2238231.6 1670636.9 2257497.2 2704197.3 5470687.2 4039741 0 0 0 0 607.384_40.7 - - - - - 607.384 40.7 4 607.4177_26.5 0 0 0 0 0 0 0 0 2015774.1 0 0 2411887.3 0 5591154.4 0 0 0 0 0 0 0 7691496.6 0 0 0 0 0 0 8502596.8 0 0 0 0 0 0 0 0 0 0 0 3320611.1 2710960.6 0 0 0 0 0 0 0 0 0 0 0 0 0 6212011.7 0 0 0 0 0 0 3780748.4 0 0 0 0 0 1741259.1 0 0 0 0 3055181.4 0 0 0 0 0 0 0 0 0 1347035.2 0 0 1295510.3 0 4131652.7 0 0 0 3693917.7 5185923.9 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 9893000.1 7091506 0 0 0 0 3433158.8 0 0 0 3128362.3 0 0 0 0 0 0 0 0 0 0 9009905.7 0 0 0 0 0 0 0 0 0 0 0 0 798036.8 6282467.7 0 0 0 0 0 0 0 7651262.9 0 0 5166852.7 0 0 0 0 0 0 2842237.4 0 0 0 9342273.3 2395058.4 0 0 0 0 0 0 4011062.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3535407.6 4690984.8 0 0 0 0 0 0 1381206.2 0 0 0 0 0 0 0 9500066.2 0 1159222.5 3960006.5 0 2964567.4 0 0 0 0 3016649.8 0 0 0 0 0 0 0 0 0 0 607.4177_26.5 C08553;C15885 PM-Toxin A;(4R12R20R28R)-4122028-Tetrahydroxy-2101826-tritriacontanetetrone;22-Diketospirilloxanthin;22-Dioxospirilloxanthin M+Na;M+H-H2O Multiple NA;NA 607.4177 26.5 4;4 607.4563_25.6 0 0 0 0 565926.7 6309519.7 3293176.8 3164028.8 2272570.5 8467548.8 0 2087364.2 0 0 1818186.2 0 325019.3 2019816.3 3489292.4 2307899.6 3368886.8 3869588.6 2272701.2 0 1820597.8 0 0 3462271.6 3294397.3 893757.7 0 0 1968990.5 1117971.1 0 1410148.5 1110219 1050478.3 6039535.5 0 0 4143123.8 2552635.5 0 7247803 6090538.3 0 8548577.2 0 0 0 0 0 0 1882760.6 0 0 232098.1 0 3325626.7 0 1270340.9 1403469 2450826.6 0 3933340.6 5157065.8 1762196.7 2937785.2 0 2442643.2 0 5063336.1 0 0 0 0 5741291.5 4250580 3580618.5 0 2849036.8 0 3537332.4 5509289.8 4803161.2 5358095.6 0 3119873 0 0 0 0 0 454202.9 2564708.8 7530578.9 0 0 0 0 0 0 2081838 3229156.5 0 276297.9 755481.8 2564735.6 4219747.3 0 2276205.3 2765546.1 7906306.2 4275439.8 0 2885517.7 869618 752598.8 7690254.9 5499233.3 3996591.2 2718905.7 0 0 0 0 0 3205866.1 1479672.4 0 3758717.9 4220837.6 4455977.1 0 0 0 0 5639675.3 0 0 2724062.3 1765775.2 0 3591420.2 0 0 3355514.3 0 0 0 0 2899724.2 0 2108295 0 0 2140340.8 2052599.7 0 0 4820720.6 0 0 0 0 3069600.7 0 9634275.5 0 0 0 2370654 0 0 0 1729307.2 0 0 2587384.5 10931491.2 0 0 1545723.7 1835026.5 0 2453591.6 1809493.2 0 2167717.4 3029389.5 0 4383088.2 2333278.2 2861546 1863985.7 0 0 0 0 0 0 2528022.9 9346096.7 3405516.4 2490879.5 1743956.3 2824267.8 2254465.4 1949470.9 2088652.8 3735648.4 3850763.7 1490714 0 0 3399341.7 0 0 4071283.8 2871403.5 2350286.3 0 0 10670298 1931986.6 0 0 0 0 0 0 0 0 0 1332006 0 0 0 0 527665.7 2953291.4 1917668 0 0 0 0 607.4563_25.6 C08712 Staphidine M+H Unique NA 607.4563 25.6 3 607.5666_42 3333964 431625.6 0 1137700.9 1553394.8 3086737.5 3345114.2 5741578.8 6495228.5 1756761.9 3719547 4104309.4 3976312.4 1440112.7 5477891.8 6004437.2 3391822.6 5002731.4 3144723 2366791.6 1897900.2 3680476.4 4366678.7 7013384.5 4331596.5 1254043.2 1824612.4 5621013.4 4317680.9 3977531.4 1971123 3770509.7 2287916.1 2656803.5 8404482.8 2868730.8 6186216.4 4283720.6 6935043.5 4231106.7 4841036.3 4405836.7 1640430.9 2365173 2198525.6 3395721.2 4094709.6 2341538.2 0 1192127.3 633931.1 913656.6 1539027.9 1963919.7 4739068.6 4956799.5 2390005.7 5170798.6 2794319.7 4320355.3 4158043.7 4461529 7081996.4 7410331.3 6061689.2 5138965.1 4003749.6 3614742 5591948.7 2947641 3717586.9 3196629.9 2250569.2 5167206.5 2207555.7 1962450.6 4343359.4 4150662.6 10646776.2 3559695.9 2091613.4 3333713.5 2481382.4 3182582.4 2657179.4 2718576.6 3668860.7 1435085.2 2393710.1 3252644.2 4088124.8 5647036.4 3260425.3 4463511.7 3342711.1 2416472 4925861.3 1291914 847727.7 869657.5 0 1752201.2 348810.6 4997781.8 2778136.2 3812962.3 4333474.4 4009737.5 3105789.7 2755450.2 4821942.1 4082780 3574335.4 1548890.9 2919648.8 4109560.3 3096504.4 588705.5 4890874.5 1586889 3292280.4 3305544.9 3635081.7 984791.5 2682522 2646997.4 2803451.6 2515981 2665206.3 2433247.7 3182038.7 1814440.3 2105932 3335546.9 5664124.4 5073742.2 4358317.6 1220209.2 3443623.7 7986913.4 4468956.9 4574297.1 5460821.7 5996301.6 4601544.1 8443559.2 2705490 2418311.2 1694907.3 922264.2 2126727.8 1247754.4 5436879.4 2659843.7 4659279.6 2794971.3 6533610.5 3598238.3 3883209.5 4298721.1 2488197 3554095.9 5229509.6 5444675.7 3360436.8 2198020.9 2639543.9 12198533.2 4375089.7 4478190.3 3002926.5 6216732.1 4266181.9 1830752.2 0 2238488.5 5375606.9 3540008.5 4284199 2094527.2 3023833.5 4384175.1 4966158.9 2720607.1 2733348.6 4873714 3517514.3 4382346.6 2965337.3 4076960.9 3427723.6 3198331.1 3513980.6 3274949.5 7060212.1 4054475.7 1955637.9 1244446.8 0 688057.1 0 941643.6 2916193.2 3396463.2 3041567.1 3577290.2 6458288.1 5024266.8 3377171.6 5532263.4 3021441.9 3152257.5 1995338.1 4037461.2 8466682.9 3365808 2832841.2 3426381 6438196.2 3419476.8 2298024.4 2956366.5 2357103 0 5941538 3090858.1 3331485.8 4210541.5 5004292.4 2852474.1 2909555.5 0 1513887.8 3694740.6 0 2328037.6 6556064.5 3168165.5 2627606.8 3248451.6 5533808.3 2051791.2 3292804.4 0 0 0 2834656.9 607.5666_42 - - - - - 607.5666 42 4 607.8905_65.7 1716472.1 1072358.5 1229618.5 1169301.6 938646.4 3193587.2 3734188.4 1943342 1253777.1 1266666.8 1092571.6 1149161.2 1013756.8 1204547.4 1030355 962454.8 941045.3 913573.5 1121635.3 914423.3 1158974.3 1022369.5 783015.8 986866.4 969622.3 1374380.3 1051992.7 1653069.5 1000388.4 3399474.2 1802597.5 908263.2 1129701.1 1798680.9 999211.2 1118955.7 917735.8 982769 1009600.2 1110287.4 1118876.6 1089346.6 995970.1 886806.4 1129931.9 991523.1 978480.2 951128.1 996278.2 1139155.4 835199.7 1871289.7 779906.6 828557.2 1009722.9 908761.1 1153441.2 943149.8 879149.7 902105 739240.3 1687633.2 808668.2 790244.4 870334.2 1004088.9 733540.9 951631.7 4007105.4 1342441.3 1043408.1 1132730.5 1497965.1 1158500.3 2052940 1314735.5 1423523.4 1262132.2 1807581.5 1049299.8 1161056.6 1126310.7 1315826.5 1212670 965353.2 940909.5 1321771 952077.7 1114212.2 1065960.6 1459913.1 925819.2 1089010.9 2018628.7 1252037.9 1208084.8 1307407.8 3215665.2 2725935.8 1482619.2 2592233.2 1540676.6 1723745.7 2693715.6 2830545.6 3032210.9 2662048.8 1705329.1 922952 1130123 1108540.6 756642.4 952757.1 799615 1476378.5 755087.1 1564555.4 757981.6 1263936.4 1004784.1 1008586 1475594 814952.1 957115.9 1330300.3 907510.1 1609849.2 801723.8 1395723.3 874749.2 1094166.1 780292.9 902332.6 859603.6 1002573.8 1022991.9 1040254.2 540494 1216998.6 1008544 801556 871284 909170.1 1029165.9 1058631.8 1008935 1379711.5 555079.9 1266088.7 1058642.2 1413745.9 1591133.2 672401.9 1237560.9 2388227.6 1043611.6 1581414.2 1526913.4 908676.1 692077.8 890343.5 1169637.4 1117346.5 949973.3 1110416.8 1370900.9 832084.9 1106012.6 996983.1 913466.6 1154696.2 1728793.4 872036.6 2254304.9 848853.6 1091436.1 820460.2 1271159.8 1381917.1 1361333.9 1136845.1 1208166.5 1169436 840380.3 576874.4 2226655.5 3906557.2 1394494.7 1247268.7 1306137.9 1076528.7 1164867.8 886042.6 828411.2 1019594.1 1164472 1127588.8 1028134.6 1008794.8 1160515.1 1754834.5 2112982.7 1132541.8 446568.3 812444 741668 573949.6 993200.3 771779.1 2214832.3 1572762.9 1421204.8 712652.3 844397.5 732396.2 1408588.2 716161.2 523034.2 1142130.2 1707585.2 911854.5 2393504.6 2560830.6 882831.1 1964089.3 691063.2 1328505.5 975076.3 940993.7 1848538.9 1524991.6 744809.7 1012656.4 1403870.1 728800.2 1090393.9 1562998.7 1058614.9 947354.6 2532222.2 1061780.3 2446608.3 1550831.5 2444039.2 1140792.5 1216489.3 1830450.2 607.8905_65.7 - - - - - 607.8905 65.7 4 608.2284_52.1 0 793457.2 1146414 1283889.2 799715.1 0 0 0 0 0 0 211658.9 0 0 0 247659 0 0 0 0 0 223420.4 492538.3 0 0 1609096.2 1416369.3 0 0 924425.3 446240.2 0 1150387 0 0 0 0 0 1683872.7 0 0 0 698736 0 222578.2 0 1553544.4 336973.3 1156242.7 1483322.9 1058537.3 0 675122.4 792239.6 0 1266780.1 0 0 0 0 0 0 1012247.9 0 0 0 0 0 0 0 0 0 0 0 865899.6 629901.5 2094419.1 0 174582.7 0 683800.7 0 0 0 0 780129.8 0 0 0 0 0 0 1982398.5 0 0 0 0 735553.3 646220.5 1017054.9 736642.5 1012708.4 887517.9 0 403713.6 0 0 0 1340430.9 0 0 0 0 0 0 0 527411.1 0 595444.7 0 961484.3 0 639534.5 1178865.9 971990 0 0 0 496070.6 177380.7 1583802.8 0 173576.4 1857602.6 0 0 0 0 0 367626 0 650870.9 1332336.6 0 2389565.7 463412.1 1292675.6 1401812.5 0 917350.7 1091894.7 1058591.6 0 748736.9 0 504888.1 0 1710462.7 0 2034132 333313.9 0 0 0 3276053.5 0 476728.3 0 0 487978.9 0 0 0 996475.9 864745 820575.3 475254.2 943350.4 0 0 0 0 0 754951.5 823515.2 0 1105774.9 793394 915583.9 0 0 0 0 0 1782427.8 0 1259887.3 1245933.8 850367.1 978103.2 1468069.2 1359389.9 0 0 704020.3 0 0 0 0 0 601489.3 511418.8 652194.1 0 0 0 0 0 672639.5 0 686162.4 0 1461156.6 1470178.9 0 0 759039.1 897038.5 0 0 0 682320.8 55661.3 0 0 0 0 1428677.4 0 0 0 0 102033.5 1426149.2 1156855.3 1153623.1 1457205.6 608.2284_52.1 C03642;C05449;C05460 Taurolithocholate sulfate;3alpha-Sulfatolithocholyltaurine;Taurolithocholic acid 3-sulfate;3alpha7alpha-Dihydroxy-5beta-24-oxocholestanoyl-CoA;3alpha7alpha12alpha-Trihydroxy-5beta-cholest-24-enoyl-CoA M+2Na-H;M+H+NH4;M+H+NH4 Multiple InChIKey=HSNPMXROZIQAQD-GBURMNQMSA-N;InChIKey=QWTJBRPOHKIMDT-XWFLEUKDSA-N;InChIKey=QVDPWQVOSKJUES-WYOYJMLVSA-N 608.2284 52.1 4;4;4 608.3846_34.2 0 2515930 931188.8 961634.5 1231788.1 2777081.9 897721.1 0 0 365808.2 0 0 0 0 0 0 0 647738.7 0 0 4896089 0 683213.7 0 1336764.7 1014051.9 1076728.2 0 0 0 0 1205481.8 883693 2389852.6 2107041.9 0 0 0 0 0 0 0 0 0 0 0 0 1233305.8 666448.5 1130590.4 3598726.1 2724757.8 1355241.1 1161495.9 2643518.8 0 523603.7 660436.6 0 0 964027.9 2420581.5 3050796.4 474675.1 1634165 0 0 0 996415.6 6292011.1 809896.6 0 0 0 2377504.2 1162164.2 0 0 884551 336101.1 1036378.8 510735.7 1494315 0 1529230.5 0 910257.6 0 0 0 0 1115125.1 674791.7 0 1811299.8 0 803899.8 1195054 2565198.3 1862612.4 1791429 1197682 2459050.9 1294027.7 1453441 1783646.8 4304348.7 1321361.6 1466527.6 2216272 2342324.5 0 2385611.2 341467.1 5573903.4 1077460.7 325608.7 803685.3 516100.9 0 1666873.7 1339781.7 2065137 924958 490864.1 1180692.9 652287.3 1296562.3 2260825.5 2254238.1 0 4772134.7 3371858.2 279318.4 0 1838338.9 1702525.9 0 702091.4 2806575.6 1844343.5 649487.3 1014158.5 0 1224178.5 0 1163009.8 660935 2364879.9 2495660.7 2514147.8 3786613.5 0 0 513025.5 1408894.5 0 534426.5 0 757155.8 1471317.6 1608381.1 0 761527.4 616879.4 1772394.2 0 1762310.1 479953.7 979433.1 0 2325599.7 261905.4 3022021.1 334006.2 1841388 0 920400.1 0 0 0 0 0 0 1150295 0 0 0 0 1191805.6 0 4682960.2 0 3178490.4 0 4444680 1231548.2 2053600.9 2313319.7 1866515.8 1607915 578034.7 0 1496823.8 0 633177.6 1251839.9 0 0 2310930.2 0 0 3804963.6 2748466.3 0 0 1688283.9 0 232921.8 0 464332.4 1440078.8 981942.4 935036.1 0 2560930.6 1476962.3 390903.5 667217.9 1226990 0 1891170.5 0 618137.2 0 2986485 1113038.4 2002396.9 1342130.3 0 1514550.7 897903.1 578128.6 1089187.3 5688590.4 3839461.4 1063315.4 608.3846_34.2 C11999;C20739 Pikromycin;Neopikromycin M+2ACN+H;M+2ACN+H Multiple NA;NA 608.3846 34.2 4;4 608.4884_25.9 0 0 0 0 0 32619585.2 19811604.3 16150816.7 18996403.2 25309019.1 3160259.2 15503258 0 0 10099559.1 0 0 0 9304652.9 6200794.4 0 11224516 12631664.8 0 0 0 0 0 8398943.9 2720543.2 0 0 16308150.4 0 1869325.3 9091224.9 0 0 20661545.5 0 10484145.6 20462813.3 14898826.9 1867627.7 21517742.3 30179392.2 8057581.2 23701506.7 0 0 0 0 0 0 0 9113307.8 5487715.7 0 10435335.8 17117150.8 0 0 0 11774427.4 0 0 33491971.8 0 14302560.1 0 0 0 21226805.3 3483764.2 0 0 0 22561071.7 0 12728212.9 8138856.7 7248726.7 6368197.9 0 24300075.4 31032813.3 24629175.3 0 16013994.8 3896935.3 7230045.7 0 0 1897599.5 0 0 18766955.9 0 0 0 0 0 0 11726050 0 1542594.9 0 4921495.2 0 0 0 0 17376710.7 0 17606633.1 0 15456695.5 0 0 28522608.4 0 0 0 0 9244611.6 0 6840220.5 0 0 0 0 11922934.4 0 0 0 7061465.7 0 0 22837535.8 0 17166233.1 9160893 0 0 17099225.9 0 0 0 0 0 0 0 16345931.1 0 10824717.9 0 0 6810101.1 0 0 0 23791942.1 0 0 0 7794514.8 0 0 32532576.4 0 0 7827801.7 7383808.2 0 0 0 0 0 5220220.7 10497388.3 36617066.7 7210975.9 0 0 0 0 0 7196587.6 0 9375108.3 16860830.8 0 17940399.5 0 0 10303418.1 0 0 0 0 0 0 0 38211099.8 15546246.3 6360204.3 0 0 11167790.4 0 14611294 17736083.5 15283845.2 6962942.2 0 8054791 16863638.9 0 0 14791456.9 16464148 0 0 0 36509476.9 0 6476304.9 0 0 0 0 0 0 0 0 0 7775054 0 0 0 0 0 0 0 0 0 0 608.4884_25.9 C15877 Anhydrorhodovibrin M+ACN+H Unique NA 608.4884 25.9 4 608.5251_27.7 20853857.4 15415634.8 19505836.1 16052316.4 11434087.6 0 3971986.9 17522391.2 14836498.1 0 2365180.7 0 11382448 5392943.8 11142115.9 21384143 15670787.7 16633636.4 0 17874504 16678346.8 1685830.9 3640349.6 11458080.7 15391311.8 13063790.7 9086886 6524756.1 0 3913619.9 15236408.3 28269061.2 0 10434385.5 0 11819630.7 11228524.3 16886259.9 8107877 16501512.9 0 4977146.1 15572898.4 20993699.4 4445072 0 21631531.6 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- - - - - 609.4724 26 4 609.4922_25.8 0 0 0 0 0 10588063.1 5561827.9 4956324.7 6043159.8 0 0 4926824.5 0 0 0 845848.6 1800656.4 3287343.9 4479364.2 1542063.3 5440750.2 0 4509944.7 1761063 5409924.3 0 0 3085822.7 2761865.1 0 0 4070136.6 8511773.8 2584293.8 0 0 0 6231393.6 12370245.6 0 3201917.3 6742761.4 7581165.6 0 8178002.6 9146619.9 2834292.7 0 0 0 0 0 0 0 2345509.9 0 0 0 4825815.1 5570499.6 0 6836938.1 1498626.1 4596687 2299059.9 5075161.8 12978777 1485524.7 5635090.5 0 5508143.6 0 5364056.4 0 0 0 0 7504762.7 7088590.9 2490244 3157281.7 6289618.2 0 2317804.8 7322780.7 11376199 7309039.2 1272855.5 9472873.2 1806745 2304030.4 0 0 0 6071064.6 5953873.7 6844081.2 0 0 0 0 0 0 4306714.7 0 0 0 0 0 5853040.5 4278242.8 2493455.5 0 3258723.7 0 2792125.3 3864215.2 0 0 8810307.1 7614712.2 6520739.2 3475036.9 0 3353314.1 0 0 4731324.2 4928969.7 3658737.7 0 0 1399950 7221713.8 0 3463654.8 0 0 7789489.5 968755.7 4648049 5588753.5 4494679.5 0 11820796.5 0 0 0 0 0 0 0 3872752.5 0 3681354.7 2288271.7 3533504.6 3100197.6 4453687 0 0 10063452.5 5483913.9 6473291.9 0 4338223.9 7815460.9 2860934 11296884.3 0 3590267.2 2220763.1 2190772.2 0 0 1750470.3 5168488.4 0 0 4172309.2 15493768.1 1453262.6 5305465.2 2814671.1 0 2148342 5774268.2 2745218.3 0 3409789.8 6580766.2 0 4881952 5180908.6 6666617.1 4619165 0 0 0 0 0 0 0 13040920.8 8316926 3824065.1 4133199.1 5876269 4442840.2 0 5488898.4 6965307.5 6571413.8 3440509.1 0 2957908.5 8225242 0 0 5118461 4985296.1 6146807.6 0 0 14955882 4618544 0 0 0 3012191.8 0 0 0 2400873.9 0 4912415 3969705.3 3293631.5 3011611.6 2686362.9 2930610.7 3240906.3 2518901.9 0 0 0 0 609.4922_25.8 - - - - - 609.4922 25.8 4 609.5279_27.8 7425878.9 3648740.5 0 0 5942243.7 0 178482.6 7084293.9 0 0 0 0 3696635.3 0 0 5050396.6 5525978.6 2108796.5 0 6923173.1 4059359.1 0 0 0 4499341.3 0 0 0 4834562.3 0 5312345.8 7891195 0 1095806.3 0 0 0 16730006.9 3747005.3 4891354.6 0 0 7993201.6 5182695.4 0 0 9449479.3 0 6325146.5 0 0 0 1493627.4 1377508.2 0 0 0 0 0 0 0 0 1025194.8 5615962.2 0 0 0 3340106.8 0 6595354.3 0 9444610.8 0 0 0 2078592.2 4839373.5 0 9382279.6 1132022.1 0 0 0 5273454.9 0 0 0 1939156.3 0 6571431.5 0 0 0 0 0 6492952.5 9215454.5 0 0 0 0 1194093.6 0 2416203.7 8439313 7144553.6 7053136.9 4353699.2 9419326.1 6523731.5 0 1082502.4 0 3302421.6 0 0 1773109.3 0 0 0 0 0 0 0 2243222.4 13302420.5 0 0 0 5484063.2 0 0 5025932.3 1906211 7128107.5 0 6036341 0 0 9607826.8 0 0 0 3953533.6 0 9845115.7 0 0 0 0 0 3291369.1 1050947.7 0 0 0 0 1444132.9 0 11424632.2 0 0 0 11337891.8 0 0 0 5279642 0 0 2552969.7 0 0 0 0 0 4421051.7 4562135.4 7250452.8 0 0 0 0 0 8823543.7 0 0 0 0 0 2063699.7 0 5491050.8 6549737.5 0 0 0 0 5863585.5 0 0 0 0 0 0 0 2353264.4 6624057.1 0 0 0 0 0 4142537.7 9743818.9 1613287.7 0 2305194.4 0 0 8430500.4 0 0 0 0 2632739.6 0 8047448.6 11040206.5 0 5283784.9 0 0 2803784.7 0 10791255.3 0 6059873.4 0 4964958.7 2726158.5 5388738.1 741324.2 0 0 0 7489564.9 609.5279_27.8 - - - - - 609.5279 27.8 4 609.5652_55.8 0 0 0 0 0 0 0 579456.8 0 0 1804630.2 0 0 5200772.1 0 0 0 837111 388114.4 60798.8 0 1145765.7 0 1578527.2 0 0 0 0 4948095 0 0 0 0 0 2746274.1 0 0 0 477345.7 0 0 0 0 0 0 0 0 0 0 0 0 0 452090.8 0 0 0 1607010.1 0 1419977 658664.3 0 0 745985.3 0 0 763295.2 0 0 0 2171254.1 0 0 1471885.3 770193.3 0 0 0 740340.3 471269.2 663330.2 0 0 0 7040095.6 549815.4 1144803.4 0 0 0 0 548352.5 0 0 2910086.4 0 0 0 4165809.2 0 0 0 0 0 163493.8 1694258.7 761926 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2565014.4 0 0 0 0 931461.1 861672.5 0 0 0 1902418.7 0 0 0 0 0 0 0 0 1358789.2 1153160.8 0 0 0 0 0 0 0 0 0 0 0 771444.7 1163840.5 1041419.3 0 1936275.6 830982.3 0 0 11091186.1 0 0 0 0 0 0 1983389.1 910573.1 2897710.6 0 0 0 0 893126.4 0 1652374.9 0 0 0 0 1142124.7 0 0 0 0 0 0 0 0 2660979 0 2190878.7 0 0 0 0 0 0 0 0 0 0 0 0 642116 0 0 0 490189 0 0 0 0 880130.6 3694843.6 0 1987483 0 0 0 0 0 0 249695.5 0 0 0 0 0 0 0 609.5652_55.8 C00892 Pregnan-21-ol;5-beta-Pregnan-21-ol 2M+H Unique NA 609.5652 55.8 4 609.931_66.9 5493540.6 10623527.4 15445283 7702994.6 8780822.1 7727031.5 8435143.1 10123949.5 6205843.8 6341444.3 7573760 5379773.4 10818809.8 7134234.8 7446136.8 7292120.5 8186010.6 7391255.3 5276837 10246860 7064134.8 8478449.4 7633638.7 7050969.1 7245171.2 8248053.8 7954176.9 5167213.1 9672246.9 6240965.8 8941230.1 9733561.7 6702239.8 4439038.8 7351423.3 6704685.7 8584622.7 9989570.7 10080417.9 10469310.4 4946524.5 7288567.5 7578090.2 8479171.9 5218334.1 10459149.4 9393823.7 8160472.9 7898264 7479552.2 10886475.2 11949472.7 8885414.3 8830094.1 7024226.1 6783460.2 6938036.6 7488131.2 5768001.1 11339960.8 9696398.3 6898283.4 8103306.5 6884912.5 9157165.2 6884627.8 11362359 6053183.3 6093583.1 8400055.5 6282337.7 7276091.7 7465048.9 7131684.2 8653048.3 12464174.2 6404322.3 7972606.6 10638106.2 6906202.3 11199599.8 7675304.5 7304031.2 5962109.5 5877147 11036755 6059895.1 4777069.6 11165727 4931480.4 7173772.5 10285894.3 6831937.4 7975525.5 9871720.9 10031143.9 7871012 7289986.1 6994429.8 10911245.1 10487718.2 7781698.3 7663800.6 6307936 6909043.5 6102154.5 9539551.8 7560988.2 12315200.7 8203564.1 10340045 7026671 12238735.3 7971680.1 9379902.8 4803181.8 5992842.6 9823119.5 8020030.2 8555316 10991243.9 8365942.8 7098919.8 7764942.2 5914491.6 7719635.9 9210677.3 7613593.1 5746340.7 7386934.5 5288162.1 5795262.8 8768191.2 7811729.4 6033921.6 8379822.8 8277146.9 2989098.2 7679098 7691421.6 9762890.8 5337324.4 9215914.9 7249834.8 10017296 10007279.3 9280438.9 8788274.4 12499183.2 12914916.7 9366088.7 4755226.8 9527771.6 5259400 5588430.2 6029367.8 7049599.9 7812068.2 8263688 8256834.6 6860883.1 8445076.4 9827200.8 6750783.7 6964093.2 6227545.4 7494311.8 7580629.6 7384329.6 7827768.1 6628061.5 6836180.1 6107101.2 8104427 6247285.9 7245876 7962569.9 9703852.1 6662777.3 7924703 10226078.8 7802265.6 7893558.9 6893063.9 9172697.6 9269571 7010570.8 6414499.7 7571669.7 7093966.1 7729481.2 8443226.9 13314010.4 10961512.9 5797448.2 6178798.8 8248226.3 13025710.1 13170524.3 11347829.3 7740806.4 7554068.7 7273396 8258861.1 7140558.8 8028205.5 9114408 7898176.9 6461431.7 7010403.5 9161496 8908691.7 6449994 11145739 17121032.8 8052763.6 6935634.2 6895816 6591590 7634436.7 8204264.7 9863394.3 11977761.6 8325767.8 8678695.7 8656090.5 7205304.9 8472427.8 6278225.2 7409065.2 7123444.1 7993758.9 6133315.2 6084884.9 4207537.6 7230792.6 6496967.7 7435172.6 6179214.4 7260992.3 7246003.9 10184592.3 7071290.2 7195879.5 6925768.8 9878291 7767970.1 609.931_66.9 C15143 (2-Butylbenzofuran-3-yl)(4-hydroxy-35-diiodophenyl)ketone M+ACN+Na Unique NA 609.931 66.9 4 610.1777_24 0 399604.8 194901 126606.7 1348460 892787.9 1101012.7 1284848.7 600623.1 2116347.6 1578249.1 1038473.4 719788.1 1222080.4 1036354.3 215540.1 1397558.7 1835143.5 1337594.8 217190.4 1033863.8 838304.3 196842.5 309886.4 603556.7 133683.1 0 793589.9 509669.8 626153.6 1143927.6 393984.2 174350.6 801317 848316.3 293011 469450 1190755.9 564997.1 277925.3 324057.6 680255.3 638976.9 737952.1 434920.9 725758.3 576752.4 357086.9 127078.4 0 866367.3 0 0 0 184054.2 425314.2 602626.2 0 933381.8 329053.8 529205.8 585886.8 1159542.4 694276.3 899915.9 1267132.6 869408.8 894298.7 906062.9 477155.8 335166 0 680890.7 1447733.8 0 0 928356.5 1337970.7 281373.1 1665531.9 1134929.8 0 14538.9 905814.1 1245718.1 495444.7 183428.2 768497.8 563109.3 823444.1 769176.7 1259460.8 942044.7 617215.2 1479328.4 893939 1169802.7 0 0 962711.3 866428.1 0 0 1470151 1180049.4 779848.5 2063905.5 366440.3 553249.6 821437.3 907096.3 551226.3 484911.2 353254.7 1046981.9 237511.1 669014.4 678626.8 409915.8 924801 209894.3 435677.7 232893.6 0 324476.1 450485.3 0 239081.8 509660.9 509517.3 666193.5 287807.8 517062.4 0 503904.1 0 988133.7 94187.3 0 0 0 668281.2 0 970681.3 0 0 0 288409.6 487488.1 0 0 0 0 0 0 498675.4 376186.1 0 319686.2 989058.2 509625.7 0 0 426877.6 213493.4 0 0 265174.5 192566.5 0 0 0 401364.2 0 0 0 0 0 1569657 1037988.4 1010937.4 1220139.1 780849.3 634625.6 1532926.1 988942.1 1425407.7 718806.5 816888.4 513144.8 770085.9 956381.1 0 1086517.3 1292260.5 710415.8 0 0 0 389796 0 0 385878.7 0 0 0 0 0 0 948314.3 1114901.4 1875243 858135.1 0 1618967.5 635173.6 0 0 173697.8 602344.2 765331.6 1275000.3 0 0 739430.6 0 0 0 191589.5 178906.7 0 691733.2 0 206926.6 0 379280.7 0 829739.9 363638.2 116541.5 0 0 1123979.7 0 0 0 0 610.1777_24 C06948 Diazepam 2M+ACN+H Unique InChIKey=AAOVKJBEBIDNHE-UHFFFAOYSA-N 610.1777 24 4 610.1836_17.3 501645.6 106622.6 86851.1 78970.2 735366.9 664934.9 787834 867566.2 862010.5 1037706 776853.8 736182.4 918835.7 852683.9 1137712.3 1430516.6 876794.6 839472.5 850110.6 1594770.2 764460.4 930719.6 1428971.5 67191 71837.6 71426.3 102871.9 68522.1 70016.8 71128.6 70208.4 72312.9 72386.9 185237.1 68638.6 72791.4 70958.8 296840.3 248763.5 68318.9 61320.9 63647.3 68248.5 382590.3 63505.8 163204.4 64670.7 149630.7 67545.4 104377 61866.7 93941.1 0 99538.2 549695.6 68920.7 70502.4 69793.5 67943 436552.4 242281.4 461213 68649.9 71317.6 68056.2 70907.2 900703.8 67170 69080.6 72767 69635.8 2380381.1 73868.1 72936.7 152825.5 115362.8 513885.2 66065.2 401516.9 967166.6 69964.2 1016357.9 68722.3 605257 528948.5 524308.8 508112.2 645792.4 276137.4 240017.5 1130072.9 791211.4 834232 983180.6 749192 512320.2 67745.1 142502.5 156537.2 654414.7 0 0 859.1 683390.2 277280.5 433642.9 208016.9 1436880.3 126419.6 0 516096.1 938442.4 379132.9 994430.6 823811.8 818991.5 793033 716724.4 154127 762126.7 425976.3 471518 811986.6 2663.5 1426619.9 786184.4 0 877715.8 687563.3 863278.3 415098.4 0 912918.1 0 0 0 98986.3 0 0 0 671108.9 811219.3 706398.6 137862 0 710909.4 0 0 0 161142.1 0 0 108921 128483 168631.9 137049.9 122837.7 126938 727164.9 124560.9 123609.5 148947.9 121645.9 1273681.6 149858.8 204363.6 125097.8 129474.4 1662379.9 121821 125007.3 642778.1 435512.6 204419.8 0 850663.6 120952.5 125949.1 123322 356608.7 405562.3 124085.7 653422 336447.4 397688.2 120170.1 119357.4 749990.1 466179.5 318421.9 1147959.2 733619 124047 1554646.1 127240.1 391191.1 0 210314.9 0 0 0 0 792068.7 1525386.1 0 47371.6 185221.6 62261.4 398312.2 0 0 0 47450.1 123922.2 131721.3 461850.7 102450.2 833645.4 867119.5 315287.7 143944.1 680808 0 0 750322.5 0 427168.2 773127 1021462.1 933211.7 722048.8 863430.1 954446.6 1004683.6 0 1046285.7 785573.6 447307.7 0 360730.8 340635.4 762202.8 302479.5 0 0 0 102356.8 610.1836_17.3 C01762;C04194;C09464 Xanthosine;Flavonol 3-O-alpha-L-rhamnosyl-(1-6)-beta-D-glucoside;Flavonol 3-O-rutinoside;Ipecoside 2M+ACN+H;M+ACN+Na;M+2Na-H Multiple InChIKey=UBORTCNDUKBEOP-UUOKFMHZSA-N;NA;NA 610.1836 17.3 4;4;4 610.3097_48.8 3127604.2 0 0 0 0 0 0 0 2631841.2 262006.3 0 1455434.4 0 0 0 0 0 0 262184.6 0 7677454.2 9242595.4 1959458.3 0 0 0 0 0 2909010.7 0 0 0 0 0 0 974927.9 0 648179.8 0 0 2316197.3 0 2477553.6 0 1746832.4 0 446376 3806356.1 0 0 0 0 0 0 1351574.8 0 1585945.2 1931598.4 0 0 1293649 0 0 1027979.7 0 0 0 211023.5 0 0 10414504 1216107.9 0 0 0 0 0 2319563.7 0 0 1084628.9 4371255.9 0 5848198 4483085.2 3353937.3 961708.4 513977.8 0 0 0 1125013.6 0 0 170640.5 0 0 0 0 0 0 0 0 1607549.3 0 2964232.7 0 0 0 0 1604971.9 6027298.7 0 1293223.5 0 1203904.7 0 0 1171592.9 404231.3 0 0 0 0 0 0 6363749.8 0 509170.2 0 3388041.2 0 0 3796076 0 947611.5 0 10196364 2523372.2 0 0 456916.2 0 0 0 0 0 0 0 0 0 396666.9 0 0 0 1503812.2 0 0 0 0 0 0 0 2543348.4 0 0 0 0 1120431.7 0 0 1247960.9 0 0 0 1633682.1 0 0 0 0 1875783.7 0 0 0 0 0 0 1572961.7 0 0 0 4595078 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1301110.3 1772941.8 271267.3 0 5313554.8 0 0 3989987.7 659714.5 0 0 0 0 0 0 0 0 0 0 605638.7 0 0 0 3259354.2 3501306 9522886.6 0 5672866.5 0 0 0 0 0 0 0 0 0 0 610.3097_48.8 C07547;C09580 Tubocurarine;Macoline M+H;M+H Multiple InChIKey=JFJZZMVDLULRGK-URLMMPGGSA-O;NA 610.3097 48.8 3;3 610.4009_40.1 29720025.6 39265439.1 27868698.7 32744203.1 42532587.2 65566079.7 24502741.2 20974042.6 46482818.8 55031575.2 36271733.8 26916694.7 15832290.6 63731957.3 21519397 24032716.7 46675225.7 47513332.5 66407065.5 28760393.7 30156482.4 48547586.2 28339567.2 30073481.9 45638896.4 35795925.3 38938072.6 59046596.1 80897848.6 66795965.6 39914160.9 52131049 29322524.5 28448137.1 160274919.6 22923392.1 28375980.7 28897118.5 40987938.5 41987792 33818198.5 70182996.6 51937020.5 36683109.4 45727617.3 66521961.6 22740897.1 50563958.9 32377304.9 26335694 37983518.9 70345116 63974070.6 70365630.4 24921717.4 48290096.5 16894522.2 45209149.7 26512430.8 22809299.8 58102514 43682547.8 67374577.1 23106339.9 54384040.4 58486161.6 63143607.7 20416896.6 17710208.2 52464055.3 29675893.8 34839253 21261102.4 43336346.6 58914022.5 62016197.1 31618739 43497628.4 63571339.5 17559512.4 44778795.9 34313750 140537320.4 16850366.8 34381934.5 41780281.1 38895730.1 41740225 34750810.4 28457180.6 48679051.7 20289389.5 13449925.9 60096883.4 22226628.1 70455584.4 25620333.8 31629492.6 36879640.2 43426063.8 45844328.8 34215508.8 40813303 54551800.8 49090326.3 25763619.1 49074877.4 24828590.5 42785169.7 63795256.4 56680567.2 35035929.4 43220344.3 44688342.6 50054314.2 44653352.8 29828884 31526818.9 38352539 32410338.3 56266886.7 35398324.8 39505930.3 36425773.9 37697632.7 23875474.7 173269560.1 47524872.6 20058863.1 39915952.8 28056012.1 30269386.4 60992498 42334445.7 25689517.7 41954691.9 44011718.8 0 24751493 32383031.4 43253641.8 45243029.5 35976819.2 33148259.7 67660871.5 43942423 73583084.9 76508231.9 64633489.1 65961290.3 98189199.7 21135859.5 45232342.2 42130197.4 70117722.5 37422767.8 21725479.1 27493665.2 22805342.8 49100132.6 77174172.8 46665108.3 49804353.7 12991194.6 63634732.9 114171335.9 29526437.5 32881039.3 32392234.3 39463016.5 26509749.9 34349580.6 48062597.3 71857562.7 20693060.4 26765975.4 19562141.2 24754569.1 56286546.1 46772894.6 19503386.6 30273105.5 23506955.6 20560138.8 45163985.2 20945848.1 72000353 19560067.4 54792479.8 30446613.6 38013565.8 27813071.6 26080731.9 42965199.8 70305536.3 50144687.1 95522343.1 63047002.3 32766434.6 43968794.2 34161130.8 47641360.5 50153524.6 67919688 39628776.1 50527187.5 38594193.2 42989357.5 31456635.8 32645888.5 16049835.5 33883378.4 95095817.6 53838439 26956609.5 42651413.8 17731083.9 79832602.7 23353045.6 24600547.6 39384617.6 50681168.8 41283714 38433656.9 27271912.5 55887625 37314620.3 32934081.4 12016008.5 42417537.8 78980774.6 51340496.3 31739066.1 20533138.6 0 38522953.9 33924127.5 95842203.5 27245411.2 54493890.2 36879903.2 115983386.1 17976078.6 21705583.3 28953769.5 25375776.8 37277122.1 610.4009_40.1 C04859;C08885;C15755 (20S22S25S)-2225-Epoxyfurost-5-ene-3beta26-diol 3-O-beta-D-glucoside;Agavoside A;Dihydropicromycin M+NH4;M+NH4;M+2ACN+H Multiple NA;NA;NA 610.4009 40.1 4;4;4 610.4312_27.7 0 0 0 0 0 0 4049798.4 0 5174674.9 0 0 0 22710425.9 0 7031449.9 9639124.1 0 0 36989561.4 999595 27105091.4 23745638.1 12480397.7 37480270.7 0 0 0 46246150.9 25490284.2 0 0 0 0 30912860.6 0 47865419.8 41946681 22831097.2 0 18783639.2 27609484.7 0 3063959 0 0 0 17957995.5 0 0 0 0 0 0 0 0 13286491.1 25367122.3 10792756.8 33157060.3 0 40855992.3 0 18528540.9 0 50843986.9 0 0 11093604.3 11660802.1 0 0 0 34966245.1 5152534.9 0 0 0 0 0 0 25087525.1 0 0 0 0 0 4191946.6 6972113.7 0 0 22190682.3 38053578.3 11081545.7 5084558.3 0 5122196.8 0 0 0 0 0 0 0 29414345.3 0 0 0 0 35868755.7 0 0 28693487.7 0 31116613.9 0 0 28280615.4 35874052.2 27854678.4 0 0 77301426.1 0 0 30805083.3 14345746.8 0 0 5575770.3 0 11504708.2 54751501.3 23569479.8 0 13666145.3 26648431.2 7151625 4797649.6 19951450.9 17038171.9 0 0 20102883.1 32703021.5 0 8507428 0 0 0 0 0 0 0 0 65111747 5706422.1 13557036.1 0 0 46252217.7 0 0 0 19889910.6 0 0 23459379.8 22507128.1 0 6231473.1 14395129.9 0 0 0 0 13434951.1 15519264.3 13888915.5 0 0 0 0 24803897.7 38325040.8 0 28589322.1 0 0 0 8965384.8 4847553.7 27534450.4 5670143.5 0 0 0 0 0 0 0 0 0 0 0 0 0 46950848.2 0 5633140.5 0 20245207.7 26856229 8636246.4 28421609.8 25841992.4 15044504 18647076.9 0 1853014.3 0 32024341.9 31374160.3 0 0 0 0 46757364.7 4627896.2 5605640.5 0 0 0 0 19486553.7 0 0 8866216.9 0 0 0 0 46493465.4 0 0 0 0 3174451 610.4312_27.7 C16505 (10S)-Juvenile hormone III diol 2M+ACN+H Unique NA 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4683205.1 32509817.8 7813368.8 0 0 0 22800688.7 6692755.6 0 10529013.9 15394241.2 5855674.1 20870895.5 0 0 10002333.7 0 39556596 35908855.3 48154388.5 32154419.9 39403753.8 33722233.9 16767659.8 37833908.2 33982918.7 0 25029784.1 35132446.1 16760294.3 16439763.3 44920283.3 18402502.9 8236631.5 17710676.2 14040698.1 0 4077833.5 11077551.6 0 13677837.9 25611243.5 8139336.7 14354050.4 8247664.6 13278935.3 37551002.9 25894852.3 37087786 0 20345520.1 14142215 30250168.6 5812928.4 4995712.9 0 28400650.9 13801413.4 0 22808654.3 0 5272610.7 27087565.2 1845863.5 8024742.6 24787652.9 12662690.9 4349923.8 34515498.5 40241423.7 24651841.3 17649433.4 23108184.3 19830293 41036670.3 13475686.9 7564274 1922571.6 6327392 7480488.8 17580793.2 15580253.2 29813065.4 7439942.4 8592795 20645696.3 11056311 16274334.1 0 11831445.2 18851306.1 7680189.4 12670001.8 8877770.8 0 8503877.4 0 51090666 0 0 22413548.6 35912851.3 0 0 0 21325278.2 0 32010930.8 10185352.7 12425037.9 0 16009289.7 6523976.6 0 17456887.5 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831263.5 2168930.8 1271820 3191034.5 3537896.8 1280475.3 1352100.7 2623695.1 669585.3 1936149.1 2686501.3 2051891.7 4808686.9 822349 2918850.4 1109277.2 988465.5 983612.5 476122.7 399597 528106.8 348249.3 1322016.4 1491065 2004429.2 1354778.3 2008394.9 1782087.8 1601768.7 1818118.5 1724130.5 1961862.1 1934437.1 1745267.2 1033906.8 2382044.3 1139318.4 2206350.4 1876051.1 1232165.4 3541453.4 1752781.1 431716.4 853764.6 1647732 4990855.2 1935184.5 1621219.3 1944620.1 5304503.7 1533507.6 2540042.4 1745350 1089051.8 2605053.3 1331113.3 0 1610619.2 2445145 1501079.3 823094.8 2175289.2 1439109.5 3260730.8 2465387.1 618517.8 844618.2 2189623.2 2559318.9 1075368.9 500485.6 2568156.1 874434 1270122.7 1380940.9 1363554.6 2716505.7 2199703 1100307.7 1377537.7 2404033.5 1685281.8 2185682 2297374.5 1649699.5 1530703 1777143 2983517.6 5472352.3 1336478.5 1142343.7 1621367.1 677676.8 430922.1 1266695.5 2002167.7 1754086.4 1510874.9 1956475 1682126.8 1083081.3 1427542.8 1705720.3 3025940.2 2052120 691443.4 1289596.1 3512922.1 1445268.8 3055047.1 2203133.9 2149787.2 4799124.9 1812411.9 1321556.8 604862.7 493181.5 1171326.3 1416421.1 548540.4 602106 2018960.4 1176822.5 1371580.4 2014822.4 1569340.1 3225778.4 1353873.7 3428642.4 1923075 2264157.5 1363935.9 2044847.2 1484416.7 1301043.4 1766709.3 1686639.4 1128283.6 1980592.3 3050725.4 1468524.5 557049.1 995286.9 1600364.5 1361738.5 1371211.1 1867480.3 1313876.9 2407172.3 2092525.8 2682609.3 3112133.4 1529018.8 0 1174633.2 1915636.6 1830327.2 1791324.9 1198502.9 6882143.5 1826737 1744059.1 2113308.9 1130775.3 816974.9 1853722 610.9346_63.5 C03614 Inosine 5-tetraphosphate M+Na Unique NA 610.9346 63.5 4 611.257_48.3 0 403643.9 547253 505516.9 0 0 0 0 0 0 2092634.3 6543600.2 0 0 0 0 0 0 411750.9 3650708.7 0 0 0 0 0 596295 510747.9 0 0 1197265.4 0 0 424249.9 0 0 731763.4 267018.3 0 0 0 0 0 0 0 0 0 0 0 553151.3 524152.3 531359.1 288418.3 3482615.4 3080226.1 0 0 0 0 0 0 0 2685295.3 0 0 0 0 0 0 0 0 378473 0 0 0 433070 5518031.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1139890.3 256397 313449.6 472397.2 843756.5 347293.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 543249.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 688797.3 796623.3 1907744.8 858200.8 851177.4 613809.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 997025.6 541715.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 556915.9 0 830969.6 0 273042.3 2509508.3 0 0 0 0 0 0 0 745791.7 0 0 0 0 0 0 0 0 0 0 0 0 540245.3 303715.5 0 0 2319702.2 0 0 0 0 0 0 0 0 0 4844596.1 0 0 0 0 0 0 275846.8 332287.2 421196.9 0 611.257_48.3 C07709 Candesartan cilexetil M+H Unique NA 611.257 48.3 3 611.4041_40.3 5216446.2 7568532.4 4733779 5697728.6 7408506.5 14031204.9 8356106 4885648.5 6775740.1 11831553.8 7100971 3926592.1 3779934.3 10897702.6 4136242.3 9043812.5 9751589.8 10202425 14057851.3 4449162.1 3709766.4 12290170.3 4035956.9 5391157.9 8747147.6 6971129.4 6417788.3 12651611.6 13208346.8 15411096.4 7741751.4 10774310.8 4137713.1 6347989 34920890.3 4438939.9 5062444.4 18599328.7 7712878.5 6576426.4 4759246.3 9885366.6 7176614.3 7711495.8 8248978.8 12882328.2 5096084.3 10436154 4834778.8 2982105.5 6483280.7 11478618.1 10289073.9 12065891.3 5509965.2 5870060.7 11075279.6 4071518.4 4376716.7 3572793.5 8437849.7 7932450.2 20609230.4 3759778.5 11224429.6 7364093.6 12733831.1 3330918.1 0 5266821.8 4298188.8 6051732.4 9959720.2 5042297.8 10387007.6 10949925.7 4404961.7 17835427.5 9442789.9 3454990.2 10908673.5 3830561.3 21618650.5 2946500.2 16574321.6 10565617.8 5746713.7 11308556.2 5786693.9 4200264.3 25800513.3 4913580.9 0 6748727.9 2383771.8 10073667.9 4141132 4895711.9 5734465.1 7673488.7 7284361.1 4468716.2 6115476.8 16219584.4 7127006.3 3009441.2 11766604.1 4408729.3 6954963.6 11807510.7 11202911.2 5519013.1 7929763.2 11136246 14117916.1 6910903.4 0 5778704.4 6852826.7 5763726 9361432.6 7420269.6 6746403.5 5162875.1 6302789.3 3363676.5 30415277.8 5008560.2 2158905.6 6385443.5 0 6213527 12617026.4 5150126.9 9778426.4 24382701.1 8110730.1 0 8807339.9 0 6772360.8 7207284 9871677.1 0 12446159.2 8166392.1 14349602.8 14890260.5 11591131.6 11517290.4 17631290.5 1662903.6 10233700.4 6180013.4 13798745.2 8469808.3 0 4078077.7 2673438.5 0 13196018.9 11987306.8 5262575.5 4877198 11100497.4 21223573.9 17724696.6 21473509.7 3056128.6 4691097.2 0 5206206.7 6957527 12943984.5 1438091.8 0 3270006.6 10334122.3 9079168.8 6793379.7 6830930.2 4401577.7 8334815.5 3251575.6 6520554.3 3451358 12181423 1646078.2 9393052.9 11766514.2 5510146.7 0 5978263.8 7265622.3 14983678.5 7307360.5 16811091.2 16925199.5 7447539.3 7388793.4 6231750 8140749 8080619.4 24130586.9 6358947 8880772.8 16488914.5 8062076.3 5872477.9 0 3043690.5 3832822 25934663.8 4549016.3 23040848.1 9176963.3 5336159.2 0 4480291 5889856.5 5572194.4 7369285.4 7405662.1 6353368.9 9463487.7 9825392 9736583.8 7023280.5 7149178.8 7366262.1 13675168.9 5865087.4 6314250.3 5076651.7 0 4213054.5 10061439.7 9117304.1 5703486.4 8913254.5 3093916.2 16651151.9 3534843.7 4802318.2 4450721.8 4264987 6335916.2 611.4041_40.3 C06866 Capsaicin 2M+H Unique InChIKey=YKPUWZUDDOIDPM-SOFGYWHQSA-N 611.4041 40.3 4 611.4355_27.1 0 0 0 0 0 0 612055.3 0 0 0 0 0 0 0 0 0 0 0 10064153.9 0 8438400.4 0 0 15522226.3 0 0 0 18950878.9 0 0 0 0 0 10586395.2 0 14422551.8 20195219.3 0 0 0 13160194.1 0 0 0 0 0 4723871.8 0 0 0 0 0 0 0 0 0 0 0 11687402.6 0 10346279 0 0 0 18667301 0 0 0 0 0 0 0 14742089 0 0 0 0 0 0 0 4430272.9 0 0 0 0 0 0 0 0 0 27730274.2 5586884.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23845122 0 13046875.7 0 0 0 0 9591826.2 0 0 0 15774234.2 5214469.9 0 0 30437751.5 0 0 19645090.2 0 14349297.7 0 0 0 10874364.4 19359067 6240829.3 0 4250465.1 0 0 0 6347963.5 23922482 0 0 0 22677790.6 0 0 0 0 0 0 0 0 0 0 22766838.4 0 4706643.7 0 0 19172010.8 0 0 0 0 0 0 4514147.2 0 0 0 19132643.9 0 0 0 0 19590509.8 0 16991091.8 0 0 0 0 17711993.9 9742660.3 0 8653075.9 0 0 0 0 0 3080441.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17347468.3 0 0 0 1508447.8 0 0 0 13746718.4 0 0 0 0 0 0 10184863.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 611.4355_27.1 C15943 Isorenieratene M+2ACN+H Unique NA 611.4355 27.1 4 611.488_25.8 0 0 0 0 0 15791395.8 1825190.7 2199827.4 2362249.9 15004405.6 0 3945385.7 0 0 0 0 0 2981821.9 2907296.4 0 0 3375468.5 2094913.1 0 0 0 0 0 0 0 0 2768481.1 0 1526904.8 436309.9 0 0 0 6945552.5 0 0 3814196 0 713758.4 9689850.4 13611660.8 0 9043872.6 0 0 0 0 0 0 0 949392.4 0 0 2883823.1 10688453.1 0 3006881.4 0 0 0 0 0 0 5700525.2 0 1805100.7 0 0 0 0 0 0 5400241 5502365.8 3620051.4 0 3694175.8 0 0 0 0 4144625.7 0 9488868.9 0 0 0 1389473.3 0 885645.7 5671142.8 10775929 0 0 0 0 0 0 0 0 0 0 0 3574966 0 0 0 2641964.8 2079731.5 5385977.8 0 3256896.6 0 2889393.7 0 2030776.7 3447869.2 2196953.6 0 2191908.6 0 0 0 0 0 0 0 0 0 0 0 0 0 6123920.3 0 0 0 0 0 7060196.1 0 0 0 0 0 0 0 3766325.5 0 0 0 0 0 0 0 2548213.3 0 0 0 0 0 2172998.6 0 12608572.1 0 0 0 0 0 0 0 0 0 0 0 17572235.8 0 0 0 0 0 0 0 0 0 3125756.2 0 0 2223841.1 0 0 0 0 0 0 0 0 0 16086852.2 2746525.8 0 0 0 1473177.6 0 0 0 5229936.5 0 0 1435605.2 0 0 0 5310239.2 2872402 0 0 0 15357659.6 0 0 0 0 5622480 0 4796211.9 0 0 0 0 2987028.8 0 0 1849763.2 915206.5 1897876.5 0 0 0 0 0 611.488_25.8 - - - - - 611.488 25.8 4 611.5075_26.1 9014927.8 0 0 0 5800495.1 33938038.9 26292612.7 18267282.6 20407358.1 40981749.1 8528869.6 21976956.5 8165895.3 3047250 14715639.7 11999844.3 6378554 6287419.5 9681664.3 9331881.2 13761493.8 14835129.6 23030039.7 2676736.9 11170285.1 0 0 10801503.4 14463939.3 7732649.3 5377701.5 19662802.7 16644404.5 9123981.2 2933833.7 11376788.9 3970554 10582772.5 18904415.9 3869896 9873153.1 25912701.5 12803204.1 5245514.2 28245595.9 34733459.6 22672627.8 14870058.2 0 0 0 0 0 0 13118709.1 11626831.2 6140154.6 6639185.8 14562431.4 15976131.8 7303957 11045899.2 12116182.1 10582334.4 7039558.6 13624626.3 45470358.3 10575168.5 19510824.6 9240137.1 9852492.7 5810028.5 23280182.2 5580187.7 0 0 0 25099270.1 18356056.9 15290067.4 9285039.5 13181046.2 5647353.1 8919977.8 31459648.1 36360187.5 31531643.9 6834099.6 15237585.2 0 7663997.3 8024141 6860927.6 4500127.9 10989966.3 16995154.2 28743047.8 0 0 0 0 0 0 15771648 10695615.8 9696469.1 6254715.9 7127127.4 9252299 16499531.8 11669171.5 14575677.9 11141751 13284739.5 15681611.4 8586226.4 17129760.4 19543499.9 7353462.5 33953131.5 8571085.8 12371027.4 15487706.9 0 13747577.6 0 15231437.4 9634123.7 11734991.4 11997065.8 3484781.4 31729825 7795723.6 16014841.5 3862888.1 16601252.6 5270531 0 22981811.9 7962218.2 26578567.7 15985183.2 6598310.3 2182944.4 34318980.9 2966811.7 0 0 18304743.4 0 0 0 14747569.7 1564648.4 15466667.4 6624787.9 5459792 11220136.4 8916501.9 11775105.9 9008401.5 36364469.8 7645505 14914061 4079375.2 9611913.4 29482674.5 16408855.3 33870121.1 8012389.4 11997177 8914025.2 10145381.2 0 0 3727762.3 16791241.9 9900983.7 10117691.3 17025193.8 38254584.8 6608436.9 10988004.5 8542663.4 10161474.1 7038322.9 14615419.8 11062672.4 7075187.4 10960002.5 27430749.6 5071056.5 31913735 18189480.6 16358523.9 13207445 0 0 16876406.4 0 0 0 14629415.4 44239199.5 19448129.2 13338124.1 12853074.1 10425810.2 12737869.9 6954947.9 22300361.5 25436115.3 22771451 10846837.8 10286684.7 8277448 23749784 7266228 6090446.8 18597608.5 15909599.6 13631556.2 0 0 47540600.1 11752735.4 5284967.8 9411425.8 8472260.8 7104052.6 6697182 8416996.8 5282742.8 8533452.8 0 10368024.7 15280791.6 17007681.6 5662329.9 12479139.6 7418239.9 17471591.3 11516961 0 0 0 7988675.4 611.5075_26.1 - - - - - 611.5075 26.1 4 611.544_28.7 7634767.2 10960607.4 21100928 16881700 6146946.5 0 2705539.5 9416120.3 0 0 0 2009549.9 0 1079981.7 0 5030912.6 5763368.3 6071809.1 1897895.2 5611560.1 4241465.5 2133545.2 1482037.4 2357015.9 0 10608657.6 12146377.8 0 0 0 6644849.4 9682264 0 4264176.5 0 0 2815310.7 3785618.5 2768856.3 5797185.5 1749291.7 2203807.7 4109475.5 4831986 2494176.7 0 0 4002338.6 15958172.7 21704848.6 15396451.6 3945473.3 9822651.2 11144994.7 0 893347.1 2152932.7 0 0 0 0 1848618.3 0 0 0 0 0 0 634431 9552414.8 4881430.3 8223265.9 0 0 18166379 15170900.1 5824156.3 0 5615352.5 0 0 683028.3 0 3293038.9 0 0 2835988.1 1717668.3 206173.2 0 0 0 759521.1 0 3399997.4 6170925 11031974.4 13691634.6 13412481.8 12839483.9 0 18892515.5 11959129.5 35064.4 8108333.4 13373881.4 4267082.4 6280558.6 6361315 4527868.3 0 5991234.4 1557057.7 1394028.9 0 0 1482440.8 0 1887684.4 0 4433803 2911686.8 2319949.3 15631002.7 1950817.5 11509600 0 0 0 6621096.4 0 0 0 0 2184835.7 0 5933048.2 0 1894737.6 5863770.8 0 0 4398694.7 2467210 0 11969240.1 9908186.8 16405946.6 0 12000581.2 15010260.4 14900237.6 2878217.7 0 0 0 1425569.8 0 2990627.4 2062184.7 758659.5 0 3168830.4 0 0 0 2564104.3 0 0 5365363.7 5698303.2 0 0 16949100.9 19373066.2 973466.5 7328991.8 0 5510396.6 0 0 0 2209887.8 0 4981260.1 0 0 0 0 0 2164479.1 0 0 5422004.9 3976098.5 0 0 10300576.7 14026802.7 0 16902206.2 11318035.9 0 0 0 0 0 2183091.1 0 0 0 0 0 2388887.9 7498450.8 1407841.7 0 3477494.8 1054704.7 2074337.5 0 0 16713733.2 14039157.8 0 4421009.4 0 7347519.1 5894930.9 1599506.3 4808806.6 3124476.1 2279093.4 3549256.7 0 0 0 0 1703951.6 2906917.5 2965713.1 5570204.1 0 17281035.5 17239185.9 11148246.1 7664220.6 611.544_28.7 - - - - - 611.544 28.7 4 612.3009_31.2 3378265.6 2020822.1 1481776.9 0 7605981.2 4747866 3181484.9 6402536.3 5052981.9 3560423.5 7290994.1 4428963.2 3713285.6 6251555.4 5678913.6 3846502.4 3954020.9 8219136.3 2514328.6 5356622.3 4124911.9 4695550.5 6669494.9 3791046 16621631.5 0 0 10827201.4 3079737.6 8348780.9 6925810.1 4572022.6 5742222.2 3256093.9 421862.7 8963191.7 9190449 5426406.3 5087038.9 7822077.2 6404948.2 2736631.9 4266548 7819995.1 7031151 8611168.1 7662180.1 6991371.7 216931.8 133384.1 0 4280867.8 4136273.7 8552208.4 8563057.6 3973522.4 0 5306114.7 4991144.4 6268231.6 5686079.4 7244679.2 4078997.3 5974740.2 6027394.4 5662050 3831961.2 5281784.7 4587915.4 12175305.1 7363594.9 6616415.1 3846958.6 4996794.2 2411658.9 3083995.7 23353695.5 4002357 6302524.5 5372178.9 6892723.2 5341200.9 0 4117336.9 0 3774271.6 5645489.7 3831366.4 7803910.6 4118444.9 5836631.5 4930535.2 7270424.6 4396212.7 0 4449713.1 5049180.6 3088749 1871300 4586730.2 0 6899530.4 1170059.9 1725731.9 5788006.1 3631780.1 0 5362906.5 0 0 5786624.5 5339815.9 8825721.6 8202075 0 4272694.9 0 6840961.6 5700027.2 2582858.8 4092360.9 4823553.7 3490522.7 0 5598763.6 0 0 9584278.9 3403309.3 4093648.9 0 5593848.5 0 9511150.1 6938200.5 7534239.3 5395437.6 0 11837803.9 0 0 0 0 12202730.8 5135005.8 2742638.7 2452267.4 2270174.2 1878286.8 2840829.4 2177284.9 4948803.9 3447146 4033602.2 3282458.3 3892050.4 0 15841863.9 4383784.6 0 5410029.6 5102642.2 0 12440018.7 4044925.2 0 0 0 4272585.2 5207262.9 4980958.5 0 5504485.2 5243261.6 2461227 3613258.9 6782796.7 5361682 3757806.5 6768127.5 6559257.9 6219363.7 4112655.2 4952548.9 7318972.7 5542202.7 5549519.1 5492967.5 16553995.5 5056315.3 3777633.8 6231885 4938856.9 3874246.7 3809822.9 4098357.5 0 13443691.7 0 4777452.3 4294036.1 5497054.4 0 4059358.5 7777853.8 0 5859196.7 7242977.7 0 10258313.4 9321030.5 0 2539754.1 6800425.8 3240148.3 0 0 3462157 4213610.2 12109562.4 5287760 3713319.2 0 247125.6 0 0 4554319.6 0 8025252.6 0 8312503.3 3734733.3 0 0 0 0 0 8652485.8 7356399 3944335.5 4258987.1 0 8891163.7 1779417 1364526 0 0 612.3009_31.2 C06513;C06514;C08938;C09352;C09415;C09543;C11141;C19429 Obamegine;()-Obamegine;Stepholine;Aromoline;Cyclamin;()-Bebeerine;Bebeerine;Daphnandrine;Isochondrodendrine;()-Atherospermoline;HC Blue No 2;22-4-(2-Hydroxyethyl)amino-3-nitrophenyliminobis-ethanol M+NH4;M+NH4;M+2H;M+NH4;M+NH4;M+NH4;M+NH4;2M+ACN+H Multiple NA;NA;NA;NA;NA;NA;NA;NA 612.3009 31.2 4;4;4;4;4;4;4;4 612.3694_26.5 14540711.3 4613354.4 19764573.5 14716303.8 16188706.4 11356771.7 13612723.6 10127557.2 8012032.5 9783301.6 10732212 13439611.1 8632136.4 10740365.3 11029541.8 12345213.9 15587284.6 10666698.3 6483978.7 14023874 14122812.6 9772013.2 13056360.2 5965555.1 12964414.6 36428740.2 12375950 5406297.2 12343192.6 8203848.4 11741445.5 16435848 11149940.5 28573062.4 29718446.1 11706199.5 29407035.8 16118679 7365289.5 11643460.3 14943220.6 13506034.7 10382973.2 30060200.1 35885464.1 24656812.1 35800541.9 27924173.8 18757554.8 8661263.8 37562078.9 5384920.1 13524816.2 0 13858460.7 10742671.1 44238537.5 13334435.2 12837119.9 18605849.6 9943994.1 23405479.6 14180920.5 12434675.4 12342553.5 18709336.1 9960466.6 15672062.7 19099235.6 12667632.4 8424407.8 10570528.9 10963660.5 21710284.8 10001903.8 10238100.4 7951863 13783429.7 36378584.8 12797265.6 4541413.5 14591923.2 24690065.8 23718927.8 20314275.1 10915043.5 19899025.9 16799868.7 22961771.1 11942992.3 14562025.9 11537288.5 15892236.3 17744061 20210432.2 28620779.3 33442993.9 15083307.6 15465720.4 2947377 6622598.8 14079874.5 13818285.7 6799730.5 16081691.8 11681105.6 26538163.6 15424201.8 17286616.4 42213286.9 21793632.7 12891461.4 15793382.6 19848212.4 42766341.8 17394787.6 17071983.1 12924098.6 13188835 12597688.4 15293765.9 33371053 20758382.8 19797067.7 16129926 38015822.9 32986845.5 15930558.4 11273919.5 15179796.8 16307449.9 8209043.5 14620633.8 11954513.5 14308546 5500044 6811582.7 0 6799429.6 26141597.9 18570155.6 12672142.5 18994829.8 21829435.4 13887259.1 14516177.1 0 6520396.3 4935449.8 11624367.8 10882248.8 13670513.6 3142211 4871689.8 30215421.2 4840113.5 29691752.9 15410063.6 13611039.9 25841438.3 9441707.5 11208688.8 25121357 12256452.1 13863517.5 29058067.8 16406365.5 17899389.2 4954686.4 16852123.4 17602757.3 21237657.4 12301484.6 0 8748536.2 10351195.8 17661118.9 2374948.9 14658487.1 15927996.9 16286010.8 51940145.9 21744602.7 14282936.7 21952398.8 9549538 14092809.8 15073913.2 12141805.8 17382562.4 8781805.3 10008889.7 16818793.1 8810280.7 7345025.9 12745712.7 25713913 19299728.8 28171101.2 7140678.4 15578991.2 13537155.4 17275996.4 11783558.5 7246079.1 15612479.7 15076990.9 9829785.5 22764697.2 6591584.5 13053476.7 11402082.6 13476126.2 19575120.3 7447564.3 44473609.8 19097775.7 10199073.9 14501821.5 12331783.4 11875688.9 12521956.5 0 0 13675156.9 46991962 34922963.3 15247717.9 9232285.7 12596749 9806647.4 12359851.8 11952021.3 22967353.1 18529120.7 13415289.3 8460677.3 18405108.4 12230499.3 13865370.4 18005869.7 14089486 16455460.2 12849784.5 12256623.3 27335686.1 36911362.6 612.3694_26.5 C01833;C13902;C19898 Leu-Gly-Pro;1-Palmitoyl-2-(5-keto-8-oxo-6-octenoyl)-sn-glycero-3-phosphatidylcholine;Manzamine A;Keramamine A 2M+ACN+H;M+H-2H2O;M+ACN+Na Multiple NA;NA;NA 612.3694 26.5 4;4;4 612.5179_26.7 23682869.2 22851881.3 15930163.4 20182604 34139487.4 148110924.6 65052247.3 45380550.5 74202413.9 161069228.1 38609253.1 64985619.8 20380140.6 22406033.3 58827307.9 33677372.4 23928783.8 42541012.5 49507301.4 28075116 51002519 59200010.2 56953583.8 21460266 48661869 16872435.3 20118374.3 46348331.9 63488087.1 32388696.5 29034254.6 63234313.2 44746585.6 32670348.4 20213680.9 38860113.7 22558801 45730822.6 65499346.6 25868706.2 37696133.5 74574804.6 77212769.5 26417194 129425286.7 139047847.4 30225249.5 66622723.1 19056052.4 17895402.6 24887178.3 23025415.7 14015686 16818957.8 30725017.3 44428067.1 24048386.4 23123131.2 67713631.9 111112292.5 17171850.1 56115195 53457387.1 32137840.4 17829342 64846124.7 94642696.9 42869941.9 94427394.3 29183519.5 53164235.2 35190129.8 82779717.7 15326649.5 12126605.3 13119088 11114059.8 97754837.4 91021612.8 62328075.8 42369085.6 43611523.2 25205081.7 28583133.9 56841952.6 76681106.1 56125230.2 22369990.2 103019431.3 21965668.1 26966257.1 37176333.8 29416244.7 9213073.7 38720321.1 96203960.3 151348654.5 12629678.4 19289718.2 17644226 26883076.2 1157911.4 8748630.2 54446406.9 96341681.2 42581593.7 36128399.7 38190623.4 84454287.8 83794645.2 54581538.1 63290656.1 64808349 34967223.4 55956562.8 20922566.2 38452388 37949833 30891349.1 106089070.3 31801725.6 48840970.2 70741190.2 15095895.4 70982477.4 27343364 45026595.2 21826548.8 29658458.1 36967552.7 23564551.9 97146048 35303363.7 80576385.5 28766603.3 46467823.3 11485533 0 74979940.6 59515254.2 96886182.7 35345705.1 37848892.5 6322254.6 115448378.9 35576533.1 18863499.9 23122807.7 36475236.9 30181234.7 34854976.1 0 78197214.1 8447475.1 27084666.1 32433378.8 42688760.7 38771675.9 39470492.7 45599963.2 58972686.4 72672071.2 37587649.8 48333785 16521169 42604027.9 47616506.1 31729731.3 155752974.2 40425198.5 41659885.9 44547000.9 55067414 21824426.2 21139559.7 22051782.3 55204065.3 36086280.5 41602899 57858905.7 196333143.5 31344006.2 36739802 31736546.1 38533035 26376720.6 39959571.4 43660855.6 20039355.7 44910179.2 55384078.9 22856224.9 114555223.2 46406658.5 52382262.5 33906501.2 26734902.9 18266003.9 21276601.3 0 20663432.1 16491062.7 58651592.7 180898975.8 64091008.1 52164676.7 59307642.4 38205370.3 37905174.3 34728614.9 49341321.7 60378994.8 81981370.5 27944882.1 35812995 31530419.8 72348803 31797316.7 30078968.5 70058273.2 48992498.2 63257374.7 0 20671924.2 184177448.9 52312636.1 27052906.6 32042863.3 34780463.6 58417373.6 31395830.2 58727946.6 22665326.2 30260151.2 6635029.1 39519190.2 46025571.5 49048459.6 35662453.8 34517545.3 38891056.4 59450490.8 25899903.3 19343767.8 18613406.9 28726456.9 28775907.5 612.5179_26.7 C15895 34-Dihydrospheroidene;Methoxyneurosporene M+ACN+H Unique NA 612.5179 26.7 4 612.5595_49.6 22777006.6 20877625.4 36928545.1 34282272.4 25355572.8 28549764.2 24786269.5 27266794.7 26239662 25381154.2 25014397.5 23260845.7 27944997.9 23484424.3 34577326.8 23911334.6 24736240.5 25998749.3 24506265.9 27384218.2 20841583.7 25104929.9 51807715.8 29371641 30033188.1 27354188.7 27368794.4 20677150.4 29895935.3 25236817.6 27249505.4 27295894.1 24859495.8 21533473.5 29032727 26859507.2 24020801.6 24859665 33483471.4 25710878.5 29800020 26825826.8 25244905.3 15618788 25191146 23626363.9 0 43157287.8 35214544.8 25790002.8 17040502 24187093.1 23165550.4 33517967.4 28965897.8 24022627.7 28345833.8 24773851.5 29151247.3 26760901.9 31678753.6 32791618.8 29825323.4 24546752.1 26348530.2 34338762.8 21472265.1 23521471.6 51517405.7 28136147 24953751.9 29289659.8 27103515.8 24957353.8 29899086.8 30938112.8 29499823.7 30310073.4 35961091.5 25815481.2 26294415.6 32624009.8 31575874.9 19113440.3 29776850 23314015.4 16141022.6 25770040.3 26083910.4 22178869.1 23896229.8 21293765.9 20244183.1 23683999.4 24870414.3 29505057.3 30090177.8 21567458.9 16076587.2 34305612.5 47637568.7 28489430.3 25420207.4 23347546.9 29541461.4 26667927.2 24892465.3 24515215.5 27518954.9 30148683.7 26325503.8 30664885.8 21765588.4 23184771.3 24767368.5 17815530.6 24914199.2 23449978.1 27363544.6 24182725.6 31263788.4 31232977.7 22626439.8 28797239.4 28703641.3 27628085.4 39061366 0 17930012.6 28645765.5 21826353.2 26729230.8 31983850.4 28299702.9 19798008.4 22260598 22135579.3 0 27748057.5 25747544.9 28378297.3 22972839 35165731.7 21098611.4 44794268.3 36138050 28364203.1 27767459.6 22542921.5 19473151.3 26259950.3 27806868.8 25426076.3 23936449.4 23387190.5 28419275.8 21732499.5 22961592.9 22763685 52888967.1 28257372.6 26958018.9 27206705.5 24509312.4 31062586.1 33708954.2 22798206 25549038.8 26292315 39961548.5 25187016.7 26875335.5 26811743 30923108.1 31641905.3 25536094.2 20956084.9 28893381.9 24339284.3 21677231.9 29323507.1 24672912.6 24110548.4 25677882.3 27723037.7 26986864.9 27425944.3 19493449.7 23452542.6 25753963 21729471.2 23690415.7 28326424.7 27479782.8 47605286.2 23070934.4 23984080.9 21700444.5 30341209.3 27480157.5 28982744.2 25974199.9 26820329.3 32614327 24674256.2 22570465 28075754.8 26900534 56179004.3 23428163.8 23924925.7 31962487.7 29751433.6 25546321 25175068.9 30483202 21524292.3 26976714.6 26385361.3 31634876.3 23173369.2 20901562.5 39181117.4 29282531.6 29368267.2 25307023.7 23927523.4 27469400.7 27264373 29943525.6 22800130.2 23052389.9 23388227.9 28020378.9 0 23004360.2 26607353.2 25591730.8 24601947.2 0 29342469.2 26160188.9 23749992.9 32811445.5 21426754.1 15845197.1 27569816.8 612.5595_49.6 C13861 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol M+NH4 Unique InChIKey=YEJYLHKQOBOSCP-OZKTZCCCSA-N 612.5595 49.6 4 612.6042_55.8 7379743.3 4982226.1 0 0 0 0 0 0 0 7736265.8 9023311.2 0 0 0 7368664.5 8667291.5 0 0 7734248.5 0 8116744.8 0 0 0 0 0 0 7023730.3 0 0 0 10261175.7 0 8291783.6 0 0 9152940 9674341.5 0 7448036.7 0 0 7934619.3 8315029.7 0 10304821.9 0 0 0 0 5409296.3 0 0 0 0 9008226.2 0 0 0 0 0 0 0 0 0 0 9019004.2 0 0 9518301.3 8985423.4 0 0 9564842.7 0 0 0 0 7704825.6 9140778.6 0 0 11447190.6 8160793.7 0 0 7910112.5 0 0 6939336.2 10017177.6 6836681.8 0 8436942 7329828.1 0 0 6128486.9 0 0 0 0 6102443.7 8963839.5 0 0 8970340 6801859.9 10534371.5 0 8633184 0 9375302.5 0 10671589.6 7785278.1 0 0 0 0 0 0 7429622.2 0 0 0 0 0 8055953.2 0 8570757.7 0 0 0 9387449.5 9070906.7 9680700.9 0 0 0 0 7529675.8 6530129.4 0 0 0 8538943.7 0 0 5048172.2 0 0 0 0 6438219 0 7870992 7405724.7 0 0 0 0 0 6437142.7 0 0 7950018.2 0 0 0 0 0 0 0 0 0 9140894.5 0 9581020.3 9966580.4 0 0 6714074 0 7079901.6 0 0 8065291.7 9363022.8 0 8827490.2 0 0 0 0 9561360.8 0 0 0 0 0 0 0 0 6384503.6 10436857.6 0 9338360.5 0 7642765.8 8789719.8 0 8642248.1 0 7722768.8 0 7863390.8 0 0 0 0 8139351.6 0 0 0 8717995.4 10509135.7 0 0 0 0 0 0 0 0 0 0 8580895.8 0 0 0 0 0 0 0 0 0 612.6042_55.8 - - - - - 612.6042 55.8 4 612.7577_57.6 2611719 1394692 2324867.2 1882707.5 2746403.7 5206319.8 4630612.2 3771633.9 5362854 2784153.4 5326280.8 4249437.3 3615977.6 3534372.6 5013783.3 5816495.5 3723282.1 3243362.3 3773456.2 3618984.7 2981768.8 4113089.4 5055882 6174261.1 3563301.7 1716449.9 2060641.7 2623423.9 3904957.8 4144007.3 3255381.2 4048293.7 3432093.9 3770942 3966196.4 4028186 4431105.1 4803886 4052867.8 3167704.2 3036649.8 4328830.2 3291147.3 2974322.4 2928896.3 3690888.6 2235778.2 2065107.8 1998603.5 1698159.8 0 2698251.5 5442092 2753150.8 2840567.7 3010978.3 3068933.4 2439710.8 5647404.1 3766937.2 3573608.9 4609392.9 4637534.6 4336957.8 4096988.3 4737378.7 4463442.6 4628962.7 3560496.8 3260278.5 4203789.1 2274250 3021052.8 4563291 4539921 3289518 4644073.6 3933237 2930496.8 3773890.2 3333231.6 5428198.2 3653159.7 4439946.7 4061008.2 2965801.7 2322668 3784284.2 2084587.5 2611571.1 4770368.2 3467028.2 1410048.7 3586646.9 3119403.9 3409268.6 4131655 1832959.9 1412675.5 401596.7 1379587.8 2462390.4 2830328.3 4961310.5 3442166.4 3394374.8 2956624.5 2594263.3 3222084.4 2890049.6 4682360.1 3804394.7 2982816.8 3275153.5 3046823.4 2671822.5 3717300.7 4034503.7 4129604.3 2443527.5 3227087.8 3803660.4 2942996.3 1835175.4 3119038.6 2492842.9 7530469.1 3572682.5 4870546.9 4182962.2 4074358.1 2154568.4 2966131.3 2776570.8 2134105.4 5329226.7 4255785.1 0 3766707.9 3424296.2 3189353.9 2395953.6 3772645.7 3210491.3 3253694 5100640.5 4467430.1 4846728.7 1675271.3 0 6186530.9 1160142.3 2950285.8 3643964.8 6279731.7 5078067.8 2674012.6 3477816.7 2100422.7 2807923.4 2476635.1 2290750.7 2952989.2 2724672.9 4402445.2 3221243.7 2284871.4 2188808.4 3770547 4518684.7 3518669.8 3183408.9 3370390.1 2850102 1890247.5 4349789.1 3313985.4 4642747.6 3092886.8 2974103.4 3615026.4 3002428.8 3720143.1 3330701.5 3796107.1 3064000 6132058.6 2349933.7 4928937.7 3187550.6 3003100.3 4705947 2378204.1 3111463.5 3474986.1 4087559.7 3309014.6 3248715.5 0 0 2349519.5 2136006.1 3251192.7 5932481.2 4924092.1 4967815.8 4968862.9 4823599.8 4325662.6 3001674.7 3695826.3 4212115 2397935.1 4343827.4 2899502.4 4122003.5 2781795.2 4888377.8 2232100.6 3531663.1 2484199.1 3441856.3 3166456 5226871.5 3162497.5 3008805.9 3912278.2 3913791.7 4271035.2 3294518.9 2385967.8 988485.8 2630576.6 2716140.9 0 2239265.3 2690138.7 4927617.3 3033797.3 3017700.7 3731698.7 4132782.6 3442199.2 2539907.4 1513955.7 0 2579184.7 612.7577_57.6 C18962 Kelevan M+H-H2O Unique NA 612.7577 57.6 4 612.9313_60.8 0 554049.9 2441936.5 2626080.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3628686.4 0 0 0 0 0 969736.8 1495203 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1704854.6 1797485.3 1666843.8 1794247.8 1149736 998381.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1135814.3 2856686.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1421472.4 1967673.1 2087186.9 1220526.8 1137884.5 2242280.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1716985.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1460504.2 2713926.1 2501783.9 1800030.3 1103523.6 1485438.6 0 0 0 0 0 0 2936229.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1773209.1 1436311.9 0 0 0 0 0 0 0 0 4690789.4 0 0 0 0 0 0 0 0 0 0 0 0 1961976.1 1746518.4 1786910.7 1544869.3 2407169.6 2171784.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1690467.9 1340858.6 0 0 0 0 0 0 0 190405.8 0 0 0 0 0 0 0 0 0 0 0 2084064.5 2209521 1662848.9 0 612.9313_60.8 - - - - - 612.9313 60.8 4 613.3057_30.4 0 0 0 0 2100420.9 0 463121.3 2554975.7 868636.2 3150825.9 736845.1 0 702188.7 1859799.2 4322535.4 1035642.4 0 780388 0 1459093.6 0 5235939.4 1746557.8 1596556.2 4446695.9 0 0 3974641.7 0 2092040.6 1654013.6 4982317.6 2559449.1 0 0 3035289.6 0 2015567.5 1373862.4 4776057.1 1682513.5 0 2387292.4 0 0 0 0 0 0 0 886686.1 0 0 0 1127336.9 4069623.3 1456970.2 5312745.8 0 0 1035324.7 3239542.9 2130555.8 1048513.3 1090883.3 0 0 0 3966545.9 3751177.4 3957882.7 2723467.4 961035 0 0 0 6527171.9 0 0 3000906.9 1425312.5 985112.8 0 0 0 0 995392.4 0 1797437.1 0 0 3141770.7 3418256.6 1696937.3 0 0 0 0 0 760582.4 0 0 0 0 0 0 0 0 1533075.4 1720565 0 1078326 5601796.3 1530825.6 0 0 0 3135348.8 0 0 997487.3 0 0 0 0 0 0 1963878.3 922276.4 0 0 1316893.9 1819362.3 1518133.8 0 1517369.3 1557140.9 0 4316448.2 1717184.7 2194889.9 936579.8 2201638 2945019.4 0 0 0 0 6735432.1 0 0 0 0 1185831.6 0 2052898.2 1009292.7 4430540.4 1389349.7 1103769.3 2308662.9 1418380.8 1073305.4 2169509.3 2202064 0 899343.6 0 1046175.3 1066097.4 1479403.5 0 1772316.1 0 0 4336759.5 2874802.2 1745143 0 1374713.8 1890573.6 0 0 1038641.9 6124256.3 1586110.4 1837180.6 0 5908585.7 1908348.6 5924335.7 1751962.1 0 3817797.1 1634976.4 0 0 0 0 0 0 0 0 0 3127656.5 0 0 2347119.9 836135.6 941746 4425103 768918.2 0 0 0 0 0 1602155.2 0 4772240 1660868.8 0 0 0 1151706.2 3905164.7 1711666.7 0 1221192.4 1337215.7 2034349.5 0 1167501.3 1180996.9 0 1139192.7 0 6754994.9 2118104.9 1823047.3 0 0 1807098.4 0 0 0 0 613.3057_30.4 C09299;C09374;C09431;C09455;C09487;C09494;C09497;C09499;C09522;C09536;C09557;C09587;C09602;C09603 Arnicolide A;Dihydrohelenalin acatate;Confertiflorin;()-Confertiflorin;Eupaformonin;Gaillardin;Isotenulin;Ligulatin B;Incanin;Lipiferolide;Matricin;Ovatifolin;Pyrethrosin;Tenulin;Viscidulin B;Xanthinin;Xanthumin 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 NA;NA;NA;NA;NA;NA;NA;InChIKey=SYTRJRUSWMMZLV-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA 613.3057 30.4 4;4;4;4;4;4;4;4;4;4;4;4;4;4 613.373_26.6 6431389.4 0 18901399.8 13067655.2 6494750.1 0 5320065.3 5726822.7 0 0 3761081.6 5014547.5 4031028.2 4396545.5 4577497.3 4301914.3 6782679 5206701.7 0 4841998.8 4812788.1 0 3527305.2 0 4514235.2 16445255.3 9751348.5 0 5028587 0 3574169.3 5951385.6 1907585 13430798.9 7108373.9 0 12281112.2 4899755.7 0 0 3822515.5 4350449.4 2343240.3 13934534.5 14339566.1 9579147.2 15685857.9 10973427.6 9720916.3 13452538.8 13148110.7 3425174.8 12782190.2 16576838.3 4903689.5 4355282.5 17631375.1 4106258 4826725.4 9758397.1 3575689.2 7294293.6 4494881.3 4637789.1 3959925.8 7954105.5 4579918.3 6112005.9 6313799.2 3544049.5 2949697.7 2812909.2 3519390.5 8487297.7 16986739.5 11415089 0 5973208 15314209.9 3852086.2 14939980 3735201 9002500.4 7383306.6 8081903.8 0 6004974.7 6875624.1 9001651.6 4842594.1 7751876.5 4717909.2 4372695.9 7626812.9 8469694.4 10784779.5 10196433.7 18651981.2 13961694.3 0 0 13490227.5 11721319.1 3004061.9 5504578.3 6208620.4 12523821.2 6803914 5266847 22501934.6 11171841.4 4967580.4 5177039.7 9106865.2 20523776.9 9569015.7 6091156.7 4439812 5601632.3 7943842.3 7855071.4 12627977.2 9086801.7 14682784.7 7169632.4 17682323.3 14409172.5 7015205.4 4353620 5437352.8 7172865.2 1612707 5629552.6 4635888.6 6262581.4 0 1948263.3 0 0 8454259.6 9601544.1 4298324.7 7863560.7 8971892.3 7530531.7 6952662.5 9388226.2 9109595.7 1524095 0 7995151.2 9952140.3 8134690.7 2026719.1 15071741.9 1777825.2 11751388.7 6936702.3 4319424.6 10842544.4 2581217.2 6255312.3 10020724.6 4699988 5782077.6 15523548.9 7868390.5 7300709.8 0 6502624.4 6701726.4 11506490.3 4266269.6 17520191.7 9019207.4 4825600.9 5080460.9 0 6274401.1 7639274.1 5849961.5 25122397.2 8698299 7039088 9003629.7 3512026.5 4393275.1 7114980.7 3941141.1 6976786.7 3802121.4 3538189.1 4714541.1 0 6587041.3 5704946.8 5533618.7 12229759.4 12691698.1 0 14595893.3 12520187.2 6781501.6 4701495.3 0 5127186 6051829.9 5413770.5 8247859.9 3998921.3 4641973 4020327.9 5917252.1 9287953.7 3936058.4 18666405.9 6520857.6 2649797.8 7055836.5 5114819.5 2778104.7 6443261.9 13096303.3 12025299.8 6395094.2 18838435.4 12809820.1 6137932.9 3835133.1 4053266.7 3755397.5 4856093.3 3995193.2 11369497.1 0 5201723.2 3119838.6 8811058.9 6009833.5 3638129 9139274.8 6160338.9 7032537.2 15074052.8 15298083.7 12807193.6 18218350 613.373_26.6 C09127 Mancinellin M+H Unique NA 613.373 26.6 3 613.4438_25.6 0 0 0 0 0 11654410.8 4861067.5 0 0 0 0 5350799.5 0 0 0 0 0 0 0 2487131.7 0 0 5436964 0 0 2461799.1 0 0 0 0 0 0 0 0 0 1930263.5 1424930.7 0 10485042.5 0 3221941.1 4764610.4 0 0 4031611.5 17686339.2 0 4822873.3 0 0 0 0 0 0 0 0 0 0 0 5483170 0 0 0 1182685.2 0 0 11517580.2 0 0 0 0 0 5751765 0 0 0 0 8392522.6 0 0 0 0 0 0 5325418.1 13890301.3 5169466.5 0 0 0 0 0 0 0 2626313.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2058252 0 1422812.2 0 8946660.1 0 2468585.4 0 0 0 0 0 0 1640095.3 0 0 0 0 0 0 0 0 0 5653577.5 0 4583385.5 0 0 0 0 0 0 0 0 0 0 0 0 0 2602235.8 0 0 0 0 0 0 7304456.7 761426.2 0 0 0 5416225.4 0 10425661.1 0 0 0 0 0 0 0 0 0 0 0 11890597.9 0 0 0 0 0 0 0 0 0 8468263.2 369353.2 0 0 0 2681490.2 2088914.1 0 0 0 0 0 0 15208715.9 5300393.8 0 0 0 3738548.3 0 4088859.6 7138297 4732312.9 0 0 0 0 0 0 6108946.3 1324611.1 0 0 0 12883448.6 0 0 0 0 0 0 423601.4 0 0 0 0 3592368.4 0 0 0 0 0 0 0 0 0 0 613.4438_25.6 C07346;C14553;C14606;C15097;C15136;C15536;C20624 Oxandrolone;3alpha11beta-Dihydroxy-5beta-androstane-17-one;11beta-Hydroxyetiocholanolone;3alpha11beta-Dihydroxy-5alpha-androstane-17-one;11beta-Hydroxyandrosterone;Androst-5-ene-3beta17beta19-triol;3beta-Hydroxy-D-homo-17a-oxa-5alpha-androstan-17-one;Isoandrololactone;Dihydromonacolin L;Caldariellaquinone 2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;M+H-H2O Multiple InChIKey=QSLJIVKCVHQPLV-PEMPUTJUSA-N;NA;InChIKey=PIXFHVWJOVNKQK-PTXZMSDUSA-N;NA;NA;NA;NA 613.4438 25.6 4;4;4;4;4;4;4 613.4817_26.7 4289373 10736969.4 10960483.7 12496923.9 4238571.4 0 0 7695618.8 2386092.7 7793113.6 17326175.1 0 0 0 2346278.4 5944216.8 6325044.5 2292560.6 8700350.2 6509089.4 2544490 0 0 17064846.8 2193786.9 8408866.8 10541193.3 3502712 0 17334641.8 4005747.2 11166716.6 28922781.5 3580753.9 0 27710387.7 16888380.9 2308891.4 0 0 2409404.8 1602959.5 0 6838331.3 6637100 0 12377116.5 6335840.3 9764090.3 20027061.5 16851263.8 12793125.1 11052708.1 14383332.5 0 0 836350.3 2266246.6 0 0 0 14504924.9 0 1504397 1360257.1 4060187 2367989.2 5446308.4 0 5355288 17813635.1 5216110.1 0 0 18298297.3 13730750.1 0 0 6448219.5 0 7212609.5 0 0 4211282.8 1846799.4 0 0 5447535.5 0 6825675.4 3185504.4 14700447.5 1061126.6 0 2104903.6 0 13157983.3 15597701.5 19037511.9 21566421.9 11985667.1 13220300.6 14102388 5221055.7 7009134.7 6457007.7 0 0 7968174.1 0 0 4038378.8 4319156.5 2400842 24311768.7 3679560.6 23526197.1 21780188.6 0 0 0 24392541.6 3747082.8 12414873.5 0 12335546.7 0 1287636.4 13195478.4 6287802.8 2056950.5 0 8936540.5 2755797.9 2649925.2 5189033.7 4291395.2 0 0 12942007.6 765202.6 5289243.6 2514870.6 6383422.7 2491836.9 11877070.1 12080409.9 8578023 0 17566927.1 0 13081791.1 0 5936324.3 2997290.1 0 3109836 0 3227151.7 5064827.4 0 0 16610296.7 0 13257174.2 0 0 8325358.1 0 2758686.3 2911260.9 0 0 10185447.9 14870140.4 9217644.2 37664285.6 0 5504617.1 0 0 0 0 0 4678347.4 0 7639344 0 0 4272818.6 0 2257113.3 5176636.7 7755350.4 5200481.9 3847714.8 10181282.8 10955612.4 13427244.8 19238790.9 12435867.9 13915890 2913432.7 0 7108056.1 1626178.2 5429008.6 5062051.6 268044 8770170.6 0 6111397.9 0 0 0 4839869.3 6755292.6 5067328.4 0 6551267.3 3747664.8 5251853.8 18328680.2 16444868.1 0 3387118.5 13631582.8 13672829.2 4074878.4 1226911.9 4871359.7 0 2699037 0 0 9626295.6 0 7172151.6 16868645.9 8284738.9 0 4169755.9 1188692.8 14353092.3 14618099.8 28102232.6 0 613.4817_26.7 C08572 Uvaricin M+H-2H2O Unique NA 613.4817 26.7 4 613.5235_26 9782028.2 6629151.9 0 0 11280259.9 49289233.1 24091643.6 21341893.3 24219199.6 56812915.3 12388850.5 22965283.1 7165547.8 6821459.2 20918390.8 10294372 7089963 14099418.8 19362020.5 12938288.2 16842624.2 20221103.1 19287405.8 5951618.3 16066276.9 4618406.2 0 15483119.7 22168943.5 11970096.1 9860422.9 21781036.5 16333405.5 11905289.3 5759506.6 11815525 7706015 16062504.6 22858866.7 11443896 14576333.4 27711189.1 28188773.6 8660702.4 46174805.8 49267678.5 14114991.4 22791773.1 0 0 0 8803866.4 0 2326416.2 11317417.4 16600898.7 9674518.7 8445126.4 25026527.6 34890458.9 6444427.2 19295015.2 19649845.5 8652323.5 5931501.4 23370957.6 30901322.7 13848220.1 34930976.3 10309650.4 17161053.7 11516680.2 30771772.3 6352839.3 1372140.6 0 7621666.6 34138677.7 38054895.9 20478479.8 14250776.3 20352628.9 9196701.6 11223020.3 16932091.7 23905621.8 16319332.1 9029903.6 35031759.5 10704002.4 8120492.7 9465200.9 8517312.5 3776922.8 13888136.2 30852797.7 57342782.1 5091684.6 0 15172233.1 8582913.1 0 0 16150457.9 35179957.9 20232895 9089840.8 10681001.1 27606099 20073991.1 13705862 28122276.1 20280088.2 11563484.3 14142365.6 4395374.9 16211238.9 9865122 8361596 27581083 17934830.8 13912167.2 21993793.3 0 24048794 11858365.1 12128758.7 15868057.5 11428278.1 16840212 8234491.8 29737499.5 9192544 27567181.1 10098157.4 10667723 7092865.8 0 25783417.1 19950251.1 35187852.9 13048182.4 16475133.2 6171002.1 48033371.2 11049507.6 7227907.5 3347768.8 29012604.1 0 11487342.1 0 25071688.1 5102559.2 8747516.4 9102013.6 16123523.5 11325376.1 11378483.8 15419674.7 18600449.9 21060160.1 11903278.6 16331770.8 0 13888542.9 15226203.2 10896366 56407142.6 14184820.5 14521188.9 13409701 17806593.9 10117763.8 0 6283092.6 0 12785902.8 12437535.3 20860472 67084449 11825881.6 14897902.4 10698352.9 15575855.3 9713197.3 13418091.8 16004330.6 11948631.2 17780543.9 20318167 7364427.7 43856941.1 15482279.4 18508242.8 15264002 0 0 9326219.3 0 0 496168.7 22512606.4 67814362.3 20833245.2 19880567.4 21386548.9 15487528.3 13208810 10506125.3 17088460.5 20136706.6 29555702.5 14197960.4 16537086.4 13296330 27233395 13146470.2 8127506.2 26047080.8 17661022.8 24526520.6 0 255096.5 53139725.5 15414458.8 7189870.3 11156633.5 14163223.2 19984238.5 11812698.7 17604896.5 9076659.4 11173817.3 0 10509837.9 16051473.1 16416981 9636093.4 14710282.9 9800430 25711313 9742508.9 0 0 0 13026482 613.5235_26 - - - - - 613.5235 26 4 614.3296_48.8 1671937.6 0 0 0 871871.1 1271711.8 155840.7 2464803 119679.9 301786.6 0 861964.5 1711809 7449.8 1055795.5 360920.5 427644.4 0 5696264 0 0 952763.8 1304088.3 1459701.1 0 0 0 0 0 0 0 1766016.1 0 0 0 5354848.8 10732094.6 0 0 986581.9 1524471.8 736608 169495.6 0 0 1029002.5 0 0 0 0 0 13630041.8 0 0 1119907.9 1118423.3 0 0 784586.5 0 2675939.3 2004301.8 756196.8 1330349 0 0 1027109.9 1196576.9 803857.7 0 644851.2 0 502383.3 0 0 0 0 0 0 5682226.4 1500862.9 550948.6 0 1273540.3 840693.6 0 1077499.2 506912.5 0 0 1761962.7 1954263.3 0 0 678413.7 0 0 0 0 0 0 0 0 4539236.3 4412695.3 3447380.1 0 0 505496.3 0 0 0 0 0 0 0 0 1811668.6 0 1363865.5 0 0 29162.9 0 0 0 0 0 1086028.3 118739.7 0 0 0 220061.6 0 1382748.2 4549007.6 0 1861269.8 460863 0 0 0 0 643472.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1494365.9 118553.5 0 3412421.3 0 0 0 2412904.4 4883197.5 0 0 0 0 0 0 0 0 2241544.8 4723187.7 0 0 0 0 5423941.9 1813369.1 0 0 0 0 0 0 0 0 0 0 3294284.4 0 0 0 0 1070524 0 0 0 0 0 0 0 0 1417169.5 7617282.8 0 0 0 0 0 0 0 0 0 0 0 5093666.1 0 1756673.3 0 0 0 0 1977576.2 0 0 0 0 885334.4 0 0 0 1579433.7 614.3296_48.8 - - - - - 614.3296 48.8 4 614.4852_26.7 5655992 6082043.7 3308241.7 4840553.5 5645337.9 7501762 6597610.8 6891756.4 6253785.4 0 12137679.1 4689812.5 4934571.5 6226277.2 5667496.5 3985148.8 6569416.8 3849652.2 6247793.3 6727119.2 0 4754017.6 8592459.7 11426310.8 0 7057615.2 5553643 0 0 13005156.1 5475978.2 7936902.6 19011716.8 4927556.5 3687540.5 16449382.5 13894813.1 0 0 0 0 0 1713058.3 5031323.1 0 0 7449370.5 0 6898170 6932626.2 6900133.9 0 6936154 10320013.7 0 6261159.7 11215317.2 0 0 0 0 0 0 0 10944277.8 9030176.6 3186690.4 0 0 0 14962153 8508997.2 0 2650863.1 8117075.5 7762295.3 7329734.7 0 6469525 0 8520170.9 4187363.6 5650915.2 3704852.5 0 6804883.2 0 0 0 0 0 6518948.2 0 1036008.1 2047126.8 0 0 5196772.6 6033262 13507018.6 0 10309386.9 6014154.5 0 0 0 0 3062250.3 0 0 3559437.9 11533893.4 0 3989365.4 8921216.3 2929198.4 9955355.4 11079727.8 3094957.4 4279599 4736231.3 15514603 0 2950137.8 4393294.3 6569416.9 0 4946548.6 7623593.5 0 0 3744060 12127695.7 3716974.3 5944904 6270186.8 0 0 5426229.3 10272647.5 6833726 4842566 0 6197257.2 6568384.1 8808850.8 0 0 0 6879192.3 8404064.1 6875389.1 5596009 6178176.9 2615762.1 20300034.6 0 4367784 0 0 0 4718300.7 11880478.1 4857753.9 6318894.4 0 0 4193680.9 0 0 4567132.8 0 4427424.9 10265633.1 7410840.8 5990156 13789424.5 0 6385489.3 6555093.4 0 0 11593460.3 0 0 0 7216461.6 0 6943733.6 0 0 0 0 5308048.8 11992920.1 4129417.2 3235354.2 3415868 7731331.3 9011515.1 12478449.2 11639718.3 0 6479049.1 0 0 0 7177385.5 3550623 0 5052090.3 0 0 8086557.7 0 0 0 4983141.9 0 0 0 0 0 10695291.6 0 0 6869339.4 0 0 2540331.3 0 2792881.9 0 9737647.1 1466535 3857417.7 0 0 10609965.4 6376179.9 0 3387180.6 0 13383405.5 6846018.9 7192213.7 3102179.3 614.4852_26.7 - - - - - 614.4852 26.7 4 614.5348_26.1 8549734.1 7971094 0 0 29091158.4 98380385.1 28429320.6 13248431.9 34722854.4 75723945.7 27165795.3 36800289.8 11368278 12006266 28338106.9 13185100.5 6171572.2 37169200.5 30424607.2 7314889.3 26293313 21670000.3 24298862.4 11932552.1 21221570.1 0 0 28543258.5 29055050.1 25834548.4 12430138.2 14673953 22386224.3 13870999.2 15233672.2 14216743 16736894.4 15874410 59136963.4 15735920 21594192.7 44757325.4 50413735.3 11230805.4 57686243.5 99356673.1 12117398.7 55145269.5 0 0 6102596.5 12586201.4 0 0 0 12841997 14643857.1 0 40824391.1 86034170 9908742.5 28601558.7 19667247.2 24526847.2 10552704.3 31221581.8 15650991 23943474.1 62889335.6 21142781.8 24640956.5 22575001.3 22844391 0 0 0 0 23437074.4 48514996.4 16284699.5 12412073.4 17075407.7 13934267.3 10187137 0 10731791.1 14768016.1 16833391.8 69421455 11410839.1 14920067.3 13097651.1 20657641.9 0 11344110.9 55272112.7 94738639.1 0 0 14446871.4 12972661.2 0 0 17174153.9 76725835.7 36974246.2 21170747.6 11716995.8 47124182.4 32580689.2 38549721.6 42264295.8 37243411.4 10316194.1 29346794.1 7185590.1 13255894.6 31091014.6 1652194.3 55105171.3 14803381.8 39757842.4 29085512.8 0 61932235.2 4692365.6 15561987.3 27974868.3 7090453.4 24308195.9 22859881.7 23991045.6 8556704.2 56239496.8 21202636.4 10137154.6 10948231.4 0 35803435.3 25981044.9 42889037.5 8971516.3 19360811.7 2009799.7 51735730.5 16075140.6 7197170.4 0 33859265.6 15082903.7 0 0 36670015.8 9638643.7 7014813 0 23377306.9 29177445 28356222.3 24592796.2 37500379.1 18702720.8 17246070.8 29032463.6 12822028 30322360 17151348.2 17976567.1 104528288.3 23178733.8 26807018.5 16228241.4 41744719.1 0 0 0 23650340.9 20530356.7 17828939.1 28163304.8 123551703.7 24398636.5 17921437.1 15909950.5 14862549.5 19801572.4 0 21820780 0 24457083.6 17214160.8 17676065.8 52768612.4 11937635 19887566.2 18850663 0 0 12235127 14337510.9 0 0 16998343.6 107546261.2 44217107.1 16578773.7 37773188.7 23545782.3 12908358.7 23785130.6 27320921.6 32437311.7 69732042.1 9615386.6 18841803.1 12926645.7 22532414.9 11514052.1 18787575.4 56977187.3 21185299.4 37023490.7 4827079.6 0 101217137.8 29039246.5 12836878.9 23452971 20966686.5 53121748.1 24814373.1 39993284.9 17391919.7 13481707.5 5375942.9 17838555.4 35465914.6 22083075.6 20222553.8 31406789.3 17046862.7 19462313.8 14882749.3 0 0 6702496.1 9231831.9 614.5348_26.1 C11849;C13947 3-Hydroxy-palmitic acid methyl ester;2-Methoxyhexadecanoic acid;2-Methoxyhexadecanoate 2M+ACN+H;2M+ACN+H Multiple NA;NA 614.5348 26.1 4;4 614.5583_52.9 4178116.5 0 4124430.4 0 4857635.9 5726590.7 5609628.7 4979274.7 18080827.2 0 6239642.8 4875215.2 6314425 5243144.8 5574807.6 4786801.8 5548291.1 5456491.9 5382477.8 5263666.3 0 5398746.8 0 5480172.2 5250919.6 4300113.2 5618863.9 4948027.4 5770383.1 4496746.5 4284334 5001460.3 5333846.7 0 3555822 5272473.3 0 0 0 0 5792890 5674928.4 20384935.4 5181464.3 16506673.4 0 5674451.4 0 0 0 4657913.9 0 0 0 0 3750032.9 0 5736859.2 0 0 0 0 0 0 0 0 5249397 0 5887079.3 0 0 6239820.9 0 5717117.7 0 0 0 0 14216809.4 0 0 5166200.2 6444310.6 3873910.8 0 4690210.8 0 5464605.5 4594249 0 0 4757478.6 0 5692751.7 4453955.2 15022101.7 17011112.3 0 0 0 0 0 0 3632276.1 0 5117610.3 7307880.9 5729654.4 5337863.8 6251720.8 6269385.5 0 0 7822886.4 6130565.9 0 2999451.4 4726140.8 0 4458360 4527458.1 6033824.8 3802716.7 0 23701518.5 5623026.9 12371855.6 6008393.6 5443193.4 0 0 5023674 0 4399012.7 5709301.8 0 0 0 5088524.6 4601653.4 4781560.5 5313386.6 4651777.4 0 5583046.9 6504045.4 0 0 5942110.2 3390300.7 0 0 4594842.5 4320611.7 0 0 0 4904956.2 2852687.4 5845076.1 3808708.4 5138556.6 5861306.6 6891469.6 0 7686534.5 0 0 0 11792876.9 5790822.1 0 7068306.8 12875915.2 0 0 0 0 0 0 6485129.4 4295443.7 0 0 6524781.6 5836144.5 0 0 0 3171271.4 0 0 0 4808411.2 7728368.9 0 0 0 0 0 0 0 4452391.9 4097193.9 17382185.6 4947899.4 0 6142468 5265579.4 4706480.9 6103523.7 5929548 0 7012716.5 5374742.7 0 0 6252966.2 3945747.4 5061355.7 4708054.7 0 4477833.2 0 6292566.7 4865205.3 13696165.7 4641069.8 13575974.9 4998190.4 4673773.3 4834184.9 5140078.6 4080553.6 0 4368981.6 3810462.9 5343249.2 15897833.7 4814269.5 0 3664169.6 0 0 0 0 4608120.1 614.5583_52.9 - - - - - 614.5583 52.9 4 614.5723_27.7 8266920.7 1608898.8 3543406.3 3468545.5 719965.7 0 10317740.8 7254843.8 6371873.9 0 2164981.8 6964108.1 5675756.3 6759975.6 5853969.6 7629162.8 5304738.3 4030029.7 5469670.4 4783741.6 0 3171957.7 0 0 4173030.1 3072132.1 0 0 0 0 0 912404 433877.1 2072411.1 2125517.8 1288526.1 0 0 0 0 1820471.9 0 0 1643834.6 533237.9 0 2186054 0 4231190.7 0 0 0 0 3516266.6 0 0 0 9800498.2 0 0 0 0 0 0 7893313.2 0 2986403.3 10000297.8 2270889 0 0 3803013.2 1029334.7 8468261.7 0 3154801.6 0 0 2988802.1 2213065.6 1600602.7 2019484.6 0 0 0 3302532.6 0 0 3279327.9 0 0 4131877.5 0 5380692 2022438.3 2263113 1741703.4 1295173.3 0 0 0 2698735.2 0 5757135.6 0 4902397 0 0 1126181.8 2334729.4 3345284.1 2070796.3 0 4791444.2 2325139.2 0 1170618.2 0 0 3937960.9 1429909.8 0 1968643.9 6610317.8 0 3654396.7 0 3693304.9 2764805.2 0 2684101.3 4147700.7 0 1637556.8 0 0 0 1542933.4 3174177.1 2646591.6 5014823.7 2584013.7 3707166.4 0 0 0 0 12155013.8 0 0 0 2586281.9 9611824.8 3702872.1 3535558.9 0 10736796.7 4895013.6 8183937.3 4643392.6 4100210.4 3508789.7 6556445.1 6144771.5 0 633547.2 0 0 0 9308025.5 6672251.5 0 0 0 4291974 0 0 0 4182863.3 0 0 4581358.9 2382829 0 0 0 0 0 0 1868958.5 0 0 0 3729960.4 0 0 0 0 0 0 0 0 2678783.2 0 2386238.6 6194273.8 0 0 6385928.4 3128231.5 4854316.8 3625522.7 0 5028260.3 0 0 0 0 0 0 0 0 0 0 0 1959828.1 0 6276343.6 7181454.4 3792534.4 5014860.7 0 3355398.4 3295978.3 1910245.5 4259128.8 6222992 0 0 1064575.8 1571538.6 0 0 8105033.7 0 1961440.1 1234012 614.5723_27.7 - - - - - 614.5723 27.7 4 614.6004_55.8 22339377.9 17703335.9 21049399.5 22124264.2 26270601.8 31580894.6 30972418.3 28011186.4 30192272 32928153.8 30448523.4 27670154.9 29386609.4 27959551.1 31028053.5 30351725.4 30091855.2 28365440.1 29597683.8 29027667.5 27895011.5 30838989.5 26284924.3 30250787 29902036.6 23453844.2 21104723.8 26712986.9 30853785.4 34864060.3 27420644.8 31210738.1 29600131.7 27497975.8 34003722 28112070.6 32990385.7 32123206.9 32703674.2 30320782.7 33231027.5 29021859.9 31291658.7 26674503.3 27919915.7 35179759.1 27567223.4 23112274 20843428.1 22029402.2 17049083.4 20798417.5 26211354 27261166.6 32809691.9 28313342.9 27558213.5 27642081.3 34086973.6 29827669.8 30795468.9 30556976.5 34665747.1 27081767.3 34665467.3 33799745.9 29504017.3 28435322.6 30208068 32526907.1 27961918.1 25812242.9 27419128.1 31599851.9 25252474.6 26851425.7 36743781.2 32098936.3 28184724.2 33345793 30087130 33868266.5 35377472.5 26291644.1 30815195.6 25788107.3 26947902.4 25557329.1 28581809.3 26021062.6 34674519.7 26316640.6 26418575.4 30783968.4 26594166.8 25137585.1 28617903.7 20085445.4 19739277.2 17247287.2 17005943.3 22387244.9 22779386.9 31207862.1 28489373.2 28623240 32562271.5 28409100 29313728 30548184.3 31936658.8 29912283.6 37174900.8 28390138.2 30047614.8 27385853.9 30114116.3 28477555.3 26924807 30317720.5 26839540.8 32991620.9 24970552.3 17932261.6 30074291.4 25559480.1 38379406.3 25607792.6 27816395.7 27384403.8 29223838.8 27485670.7 35490394.3 29729702.2 25754658.6 30400766.3 25632246.6 0 28616232 27808146 28367094 27634051.1 29551232.3 26570904.9 33023626.9 36538670.8 30012029.7 26285477.7 22922081.8 19189966.5 22626151.1 14761210.4 26199489.9 28597202.5 26577882 31185352.8 29307270.1 26233279.9 24772901.9 30146365.2 27296190.2 27403796 29140017.6 27861453.2 32235380.7 33117515.4 30787811.8 29400329.6 34190271.6 28887215.8 27943657.2 28772996.9 30635233.7 23031981.9 17885640.6 26846522.6 31272036.2 33801666.5 30520520.9 32011130 31048712.3 28875975.7 28629832.4 26841907.7 25905518.4 28014139.5 28804385.3 30115673.2 29087679.5 28144285.7 28243095.7 29118905.7 41849090 26860751.6 30090239.2 28252045 30003611.2 30840115.7 20060970.7 17238105.3 23803932.5 23344906.8 30934611.7 32294261.9 29935193 31543688.3 29857538.1 33934608.8 29611206.2 29671921.7 27531414.9 30924052.5 34552857.2 31553288.7 30983445.3 35518607.3 32515463.5 29275387.6 28730348.4 32212792.4 31655595 33390201.4 22525942.2 24783326.9 29921035.8 29625294.6 31434342.7 28557131.9 27523451.9 29211730.6 28163178.5 25373183.6 27465750.2 25397770.8 0 27627461.1 25767295.2 30133806 27191277.7 27912815.4 29197954.1 32065026.1 29716108.4 18536713.7 21372131.6 16366156.4 28718248.8 614.6004_55.8 - - - - - 614.6004 55.8 4 614.7542_57.7 0 0 0 2157009.4 0 0 3717129.2 0 4397730.5 0 7820007.2 3431703.2 3748624 5934209.2 0 0 0 0 0 0 3302169.1 3359554.2 6414586.2 7023151.9 0 1908864.9 1765014.3 2919297.8 0 0 0 0 2951698.9 2709860 0 2954209.9 0 2728036.2 5833725.3 2186683.4 0 0 0 0 2967501 3706071.3 0 0 0 1597114.4 0 0 2607299.2 0 0 0 3592250.9 0 3739991.4 5678418.6 0 6750282.4 2917711.7 5415114.4 5243504.1 0 2488069.2 4582103.2 0 0 0 0 0 0 1768624.6 2188365.5 0 4286706.1 0 0 0 0 0 2756782.7 7555911.7 0 0 5656742.3 0 0 5361871.7 2330360.9 0 3044922.4 0 0 0 1553833.6 1421625 0 0 1909845.7 5967330.1 6371425.6 0 2792965.9 0 0 0 0 3438579.8 3122980.5 0 0 0 1267440.3 0 3157373.9 3707166.4 0 5759841.7 0 4194542.3 1164653.5 0 0 0 5847897.4 2724249.8 0 5117555.1 0 0 0 0 7116778.3 3244670.8 0 0 0 0 0 3899014.7 3476190.9 0 6843507 2569742 0 0 0 735847.3 0 5169279.8 0 6190970.8 4106962.8 1980165.4 3559412.4 0 0 0 0 0 0 0 0 0 2327213.9 2755359.2 4179293.9 3680091.7 3581420.8 4022159.2 1998343.5 0 3542623.2 0 0 0 0 0 3247329.3 0 2358677.2 0 0 4399159.5 0 0 0 0 0 0 0 0 6119735.8 2557528.3 0 0 0 0 0 0 4908241.5 4974712.3 0 6724461.5 5516001.2 2854880.5 0 4541358.7 0 2753643.5 0 0 0 3996725.2 0 2962449.7 0 0 3472709.6 1707904.2 1901376.6 0 4397869.6 2882205.8 4262021.4 1508238.9 0 0 0 3044914 0 0 0 2657782.8 2686358.3 3730672.3 2373108.2 3944649.4 0 3504607.2 0 0 0 0 614.7542_57.7 C06506 Adenosyl cobyrinate ac diamide;Adenosyl cobyrinate diamide;Adenosylcob(III)yrinic acid ac-diamide;Adenosylcobyrinic acid ac-diamide M+ACN+2H Unique InChIKey=OCNLJCZKGHKJGF-QOCQOLRHSA-M 614.7542 57.7 4 614.7832_59.7 5689982.5 0 0 0 9476251.2 7872191 0 0 0 0 0 0 0 0 0 6083349.3 0 0 0 8095992.6 0 0 0 0 0 0 0 0 10126467.1 7929094.8 5661674.4 8257501.5 0 0 16628134.8 0 11477375.7 0 0 0 4929242.8 0 7963844.6 0 0 0 3101176.8 6277470.6 0 0 0 0 0 0 8590819.4 5044132.7 0 14337770.2 0 0 6700624.5 0 0 0 0 9916076.4 0 0 5402668 4826211.1 8169845.1 4384747.1 11585536.1 6973212.5 0 0 10842302.9 15450549.3 7848131.6 6449436.1 8018249.5 13589645.2 12538953.7 0 0 11398070.2 5833470.5 0 6610454.6 9432798.4 0 4353395 0 0 5822404.6 0 0 0 0 0 0 0 0 0 12219581.7 0 12238978.3 5850314.2 7357840.3 7927261.8 0 0 8210732 9596536.6 9564779.8 449880.1 9232223.3 0 0 0 0 9484306.5 0 0 0 0 12311783.3 0 4043645.5 4580159.3 0 0 7879798 7819752.2 0 0 6196065.6 0 7257710.3 5521596.9 11607566.8 0 0 0 5371423.4 9170990.5 0 9724994.6 3894970 0 9492479.3 0 8071683.7 0 0 0 0 3810433.8 5031480.3 8327619 0 0 12094741.9 0 0 8631432.3 0 0 3421601.4 4821647.1 0 0 0 0 0 0 6347694.4 13218344 0 7959763.5 15658215.1 0 0 9903082 0 7321071.6 0 0 0 7579135.8 7945994.5 6208700.3 3047715.5 0 0 0 0 0 0 0 0 0 8611568 0 0 0 0 0 0 10207202 11728753.9 10241616.5 0 9685793.3 7054571.2 14408027.3 0 0 0 11053109.9 9538873.9 0 0 0 11419477.7 0 0 2712924.6 0 10213577.5 7146017.7 0 0 4676571.5 0 0 0 0 0 2034778.2 0 0 0 0 0 0 0 614.7832_59.7 - - - - - 614.7832 59.7 4 614.8188_64 6895815.4 2050247.2 6739320.5 1305528.8 3338112.1 5865223.3 5623724.4 6956762.8 4318546.9 5393895.5 5561404.1 5312406.8 5195776.9 12816091.3 7853440 4268911.7 5726873.2 6138229.6 4086109.3 3131156.5 2805811.5 4732657.4 5795874.5 5250269 6119588.2 1834560.9 1023543.4 4270621.6 12520049.5 7082681.3 4181108.3 5090956 4092179.4 4001152.9 4354006.7 1877595.9 6260052.2 2475326.5 2482934.5 6936371.7 6612896.6 5566775.9 8337605.3 2863446.6 1968394.4 2084889.9 5284722.1 3047351.6 3757847.8 3920574.3 3630003.2 4704099.8 870044.1 0 5687016.9 4620450.7 2228570.5 12986442.9 4791236.9 1728438.2 4992255.2 5303704.9 3173718 4414286.7 3227850.9 6086307.5 3730265.2 8697371.4 6182915.6 5320312.7 10641831.2 8148553.2 2253582.7 3315303.7 5236142.4 3457150.3 4295110.2 0 4333290.7 4810057 1541266.4 0 0 2277047.3 4790466 7065006.9 5372947.4 3329950.3 4296506.8 4860526.9 5918988.3 4639909.9 2098210.1 6536507.3 5604229.2 2211056.6 4883487.6 2852235.8 3858914.7 2238866.3 3219031.6 5771565.5 6353502.3 2536898.5 2658806.4 4801534.2 2911697.3 3749147.8 4715410.1 6105505.9 12972084.7 2938628.1 3803893.1 4180957.8 4640397.9 3876387.6 3346102.8 4634363.2 4770317 5509686.4 4744518.2 3757214.7 4137241.4 4113855.2 6699572.2 3866207 3815050.1 4368191.9 3295393.5 2446363.5 4825507.4 4807184.2 4189446.7 4391619 5309750.7 3297491.5 3117206.2 0 4344376.5 2605867 2597608.2 4633520.7 2210283.6 15638813 3543783.4 3368241.9 4661089.3 0 0 0 3580860.2 3549757.1 5006607.2 8725370.3 5024464.6 3871363.3 5658298.8 4509090.5 10104351.7 2679210.4 3735484.8 3875345 8738306.6 3940569.8 5167358.4 6249502.5 3851679.7 1791177.5 2965367.7 2631176.3 3652442.6 3138181.5 3021790.8 2942419.8 4479774.3 1713235.4 1969506.5 6584596.3 3275621.9 2800069.9 9315213.9 3815851.5 2981085.3 10789514.1 9002925.8 4622713 2561086.1 7755947.1 1893696.6 9177228 4964535.5 7096270.9 3105931.6 2016502.5 6564484.5 4549247.7 3518050.2 6070693 0 5309264.6 8073897.6 7530938.7 3170219.7 4223178.5 2953890 11109936.9 3290353.4 10140978.2 6255782.7 7460651.1 2793674.2 0 3994674.3 2892217.2 2354186.2 0 4682749.7 6458529.3 3923204.4 2918479.9 2718257.6 2996545.9 0 4342887.6 12499853.4 2763253.7 3909587.8 2613954 2586145.5 3484893.7 6127263.7 3242019.7 3105317.7 3306683.5 0 2474289.8 3134862.5 2406832.1 5521428.1 4023320.4 4919993.1 4478705 3362312.8 0 7355573.7 0 3517120 614.8188_64 C08892 Convallamaroside M+H+NH4 Unique InChIKey=FNDDEEUISKKDMU-UHFFFAOYNA-N 614.8188 64 4 614.9494_60.8 0 0 0 1957750.1 4787444.2 8909489.1 12951987.9 7751624.9 9363915.6 4850586.8 12676186.7 8738160.8 6622945.6 8791741.5 10615866.9 10470159.3 8521152.6 6572440.5 6211538.3 6803729.2 6273081.5 10837900.3 13683239.7 11875466.7 7455767.8 3054754.6 4625922.6 4970785.8 8929017.6 11868331.3 7293577.8 11083407.5 7189895.8 8541667.1 9146550.4 9658056.8 7016720 8339078 9229164.4 4979071.4 4893842 6984806.6 6239042 6097297.1 5995688.6 6946216.1 3993549.3 0 0 0 0 0 0 4768522.2 5190528.2 7485025.1 7818377.4 6186512.5 14858852.6 9879217.3 9293778.1 13479793.6 9829476.9 7993845.5 13615412.3 7709954.3 8528486.9 8647657 6716262.6 6530235.1 6347079.2 6672043.4 5098013.9 7636636.9 2908465.5 0 6899478.2 9967695.6 5661657.3 5842458 6098731 10345136.9 7648348.2 6723377.7 10122512.7 7343823.9 4685113.6 9048061.5 8610645.8 6011760.1 12189956.9 5345249 4462082.8 12469527.6 6420336 9444047.2 4545582 0 0 0 0 0 0 16492517.4 6726428.9 8799651 6297323.9 5178761.1 9730161.3 9686290 11423887.8 10491546.5 7421331.8 6727420.8 7005619.8 5800801.2 6151011.4 9112852.1 9836750.9 6093436.2 8544419.7 7180227.7 5585958.3 0 5876532.1 5734087.8 9655288 7010054.1 8245558.6 8894582.7 8602044.1 4083502.1 6732002.1 5808648.7 4257500.6 9220552.9 8792354.2 0 8756955.2 5351404.2 7264922.4 4840272.1 8905509.8 6697269.7 5675739.2 15910688.1 0 0 0 0 2852788.2 0 10041435.1 9533607.7 13999032.4 18911722 6602378.2 7886803 3368490.4 7814724.8 5718348.9 5840149.4 6450115.7 6686089.2 8053674.5 5870329.3 6578127.6 5548726.3 10569416.7 11464890.3 7569545.3 8260842.3 8783169.1 0 0 8765550 6127226.6 9075559.3 6534117.4 6188756.8 7496265 6619476.1 7714216.5 6357333.7 8703020.9 7348860.4 10766945.4 5342449.7 7318138.7 7264442 5402804.3 7830389.7 0 6055550.4 6868494.1 8840805.9 0 0 0 0 0 0 6359936.4 17689326.8 8614038.2 10131029.3 11113772.3 11326540.6 7407602.5 6236403.2 6752230.6 11753899.6 5506731.3 8557687.5 7824680 12532088.8 7569019.5 6264354 6196968.5 8044617.7 4820586.4 8416004.8 0 0 6461143.7 4775740.8 11952469.1 8951011.1 7223869.8 5790588.2 6608059.1 0 6250198.5 5783139.3 0 5487382.1 6416086.6 7667357.6 7851358.8 6546406.7 9179717 8617340.2 6748640.4 0 0 0 3074614.6 614.9494_60.8 - - - - - 614.9494 60.8 4 615.2449_30.5 0 0 11214332.9 8126294.8 0 0 0 0 1209841.8 7520658 2278231.4 2819635.2 9423910.4 1707387.7 2168715.5 778424.8 1529959.6 3250596.1 8597553.4 1459975.3 2969822.5 1901766.4 1471169.3 3886362.2 8807088.3 4380402.3 2318432.9 3029496.4 1508731.4 4039922.5 2720913.5 0 4683747.8 3969602.5 0 6562321.1 3280049.6 3000390.9 1202957.7 3621102.1 1663658.1 1967844.2 4077350.1 1672458.5 4606723.7 1115177.4 1527565.4 0 3810435.3 5826103.5 0 920134.1 3142210.2 3230347.9 0 1304423.6 1827320.8 1204194.7 2114705.9 702837.1 1154457.7 4613003.6 2890307.2 2080035.6 1863406.3 4437646.1 1973928.2 2293935.9 3360375.8 6054420.8 4739962.9 3204745.3 2778513.7 1966249.9 6513457.4 10258439.9 2053138.5 2717030.3 4476469.2 2487171.1 10001037.7 2502118.3 0 0 3499554.5 2366713.6 3780862.7 2026353.1 1146810.7 0 0 7813691.2 0 2188140.1 1186768.3 5162138.4 8038559 5213463.5 3226966.1 2791464.4 0 2683387.7 1424485.5 1697890.3 1825195.9 1615321.6 3029468.3 1931101.5 2339462.7 3181309.8 3834251.6 2076732.4 5455200.2 2607838.6 7422941.1 2828819.7 8746696.6 7837736.7 3237212.4 1594747.5 8287672.5 9255646.5 1750281 3271257.3 2564182.2 3861295.1 0 1188624.8 5009870.1 2516434.4 2109921 9497674.5 3819083.6 2898759.9 2325199.7 10831034.9 4174170.9 0 2029767.2 2043012.7 2918334.5 4573809.7 9472888.8 1646951.5 4109222.2 5119186.7 4744295.3 6810085.7 0 0 0 1593095.5 2514453.7 4556516.9 0 1868917.7 3171006.1 2256226.6 3000245.1 1834041.9 2729718.6 1713201.9 3231928.2 1711444.2 11453908.4 3627373.8 2994364.4 2207664.1 7509405.5 0 2068062.1 1065361.9 4947483.9 5663541 1429745 12498992.8 4624003.5 2180523.4 3435103.2 2706412.3 5999437.5 3666900.8 2636935.6 7225496 5377744.2 1341610.4 5964804 816866.6 2908521.8 2554584 2455134.2 1166374.8 2615785.9 3733894.6 6287070.8 2690365.2 3147254.6 4527648.5 9860613.7 0 2476474.3 1582601.4 2769825.8 0 3398389.5 4220803.9 1680814.8 2144208.3 1951325.6 4097671.2 682247.4 990423.7 2017457.4 3145060.6 1803319.8 2081878.7 6557060.2 6960983.8 2406930.5 3532240.4 10064999.2 2498235.1 3929673.6 2433168.6 853886.3 1313376.1 10954990.7 701774.4 3315901.9 7855916.4 7298750.8 3173864.2 2759217.3 2346249.1 0 3445021.5 3416631.5 3527523.2 5216514.1 4319645.1 2241832.4 5730235.9 6465850.2 5472046.3 2962700.5 706691.7 0 615.2449_30.5 C02139;C11829 Chlorophyllide;Chlorophyllide a;13(1)-Hydroxy-magnesium-protoporphyrin IX 13-monomethyl ester;13(1)-Hydroxy-Mg-protoporphyrin IX 13-monomethyl ester M+H;M+H Multiple NA;NA 615.2449 30.5 3;3 615.352_38.1 4841889.4 1436399.8 0 1560070.6 0 6802441.6 5384128.5 1714830.6 2769001.9 5396616.3 4940644.4 2761916.4 0 3824426.5 3305997.6 3263724.3 4643881.1 4588359 8932311.2 3411381.2 1775703.5 16423344.5 1587565.5 2032302.7 4058567.2 8839745.8 1546117.5 6280770.2 0 1535791.6 1969911.5 3688486.4 1849145.6 0 0 2685871.4 2331635.7 0 3508996.1 3580611.5 5790484.9 2250293.7 7527905.5 1584806.7 3634961.9 1905670.2 17973624.1 0 1511213.7 5314283.4 1360040.4 8563931 2844402.9 0 2772880.7 0 0 0 2966881.5 0 5078535 1319145.8 8075915.2 6925568.5 4002410 2089437.5 1611823 0 0 5348371.2 9774025.7 669158.1 0 0 0 0 0 3949510.5 5876827.5 1629129.4 5395972.1 0 0 0 856015.7 9258641 0 4124143.6 6293819.8 0 118233.9 429714.1 5635707.2 0 0 6684614.9 2229036.2 7842314 3028677.1 0 216952.5 2887879.8 8588466.1 1727555.3 3466101.4 2381023.5 172951.9 3136215.7 2008763.4 4059064.8 2450592.3 741818 3817170.8 2814793.9 2852838.3 2224535.6 3003694.3 1267905.2 2697281.9 4737187.5 2999050.1 5773317.4 6456068.2 0 15785014.8 172661.9 0 1452473.4 3737.7 3454537.9 3759866.8 10485053.2 4490243.8 11625674 5734276.4 8892627.9 2567096.6 0 10120792.6 1611614 3941228.8 2899854.9 5146373.8 274680 6038163.5 3562212.1 0 7498693.9 7841721.4 8911622.3 0 8430419.9 7455584.4 2069229.5 0 184735.7 312079.3 4886764.2 9163134.6 766347.3 6175158.2 0 321884 9393360.7 3972256.1 5286046 2441239.6 0 1424250.1 665745 5957628.7 7843597.2 8495532.7 2050179.2 5859628.5 1115473 152796.1 0 4766243.3 0 0 0 6561372.8 3943797.5 0 6381254.1 4681971.6 267784.9 7724628.6 534844.1 2062759 0 0 0 7938251 5501257.5 0 0 0 0 0 0 5423901.4 2678313.5 1462432.7 3044809.8 638632.1 11209020 6283967.3 3640549.2 3052644.4 688024.3 1958055.3 0 0 2856570.2 1459811 5402036.4 0 0 0 0 0 0 2185922.9 2244015.1 12325227.1 278463.8 1690930.1 2318622.1 8666169.1 0 0 4363047.7 0 3593434.1 0 0 7162237.2 0 6870745 2654256.4 625097.7 0 426621.3 0 10030220.7 615.352_38.1 C01505;C04859;C08885 Kallidin;Lysylbradykinin;Lysyl-bradykinin;(20S22S25S)-2225-Epoxyfurost-5-ene-3beta26-diol 3-O-beta-D-glucoside;Agavoside A M+ACN+2H;M+Na;M+Na Multiple NA;NA;NA 615.352 38.1 4;4;4 615.4597_26.1 0 0 0 0 0 32735534 28089745 15805766.5 11030643.6 22233355.1 5479496 21159310.6 0 0 7985935.8 8087155.9 2972532.9 3589134.7 7414028.5 0 5712862.3 9139975.7 21336498.4 0 0 0 0 3846787 10294880.5 4873503.8 0 15620152.4 10321952.8 5870527 0 7305464.4 0 5507430.2 12662925.8 0 6780648.2 19695295.9 7571982.2 1459323.1 35965684.5 27785693 0 13066225.8 0 0 0 0 0 0 7710824.7 12862650.6 0 0 7104092.4 12348935.4 3571398.5 8045052.7 7292640.9 7406837.9 0 7315353.1 38772795.6 6226272.9 12712865 0 7064118.7 0 17760579.2 0 0 0 0 20943984.9 9959989.3 12149612.1 6231178 11211137.1 4208107.6 6543274.3 33121727.7 36565248.5 29147003.3 4017853.1 13953640.4 0 0 4902924.1 4290806 0 8473892 0 22661963.6 0 0 0 0 0 0 11977501.4 6150447.3 0 0 0 5913639.2 12005160.6 0 8630160.3 9484730.8 8936165.3 8265930 7305329.7 14480802.1 0 1187905.3 24822467.6 5819243.3 8948096.9 10721281.7 0 7973986.1 0 5741037.3 5650316.1 5018245.9 0 0 18893744.2 0 10554456.5 0 14893623.4 0 0 19023628.3 0 27224973.1 12803993.4 6171555.6 0 26337414 0 0 0 1681985.5 0 0 0 12986480.3 0 10363012.8 3594100.3 2000395.7 3538017.3 3406561.2 0 9055162.7 31139839 0 7957662.5 0 3627131.3 17179194 0 33835840.5 2695458.4 0 5848095.6 7003858.7 0 0 0 0 0 0 16062492.3 27896249 0 8052810 0 8382341.2 0 7174366.1 6836463.9 0 6880384.1 27296248.7 0 18992810.9 11490638.7 8622729.6 11855995.1 0 0 0 0 0 0 9311637.9 36903599.6 20557536.1 8754516.3 7605680 0 9586133.2 2858884 23538551.9 22036268.2 17724746.8 8753426.7 6525188 5089483.3 16339763.6 0 3917886.4 15213239.5 10110877.7 9231726.4 0 0 40508692.8 5545891.3 0 0 0 0 0 3537716.2 0 4458797.8 0 3958537.7 15174429.2 5785735.6 0 8817091 5717656.9 9846576.3 8006253.3 0 0 0 0 615.4597_26.1 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+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na Multiple NA;NA;InChIKey=HNICUWMFWZBIFP-IRQZEAMPSA-N;InChIKey=NPDSHTNEKLQQIJ-UINYOVNOSA-N;InChIKey=FBUKMFOXMZRGRB-YFHOEESVSA-N;InChIKey=CCPPLLJZDQAOHD-FLIBITNWSA-N;NA 615.4597 26.1 3;3;3;3;3;3;3 615.4978_27.1 22487263.6 35908454.4 40474760 41188912.8 15329763.1 6470937.5 7713153.4 18838822.6 13112542.2 9150533 38691121.5 8337284.4 8832301.6 6149814.6 11787462.1 13405547.8 21206106.8 12776765.6 30278783.1 20228290.8 10500978 7698176.3 6705853.8 59557180.7 14003820.2 41346519 37955881.9 19013727 8084315 38819899.7 18196093.3 31776239.4 83947452.4 6646874.5 4165740.4 76465796 57646879.7 8746903.9 13898693.3 18741916.3 12290055.8 10444214.3 14877347.3 25456695.1 13217509.8 6020129.2 35294314.2 19788524.5 42124984.4 44999891.8 52163842.7 42714962.9 39685089.9 38583672.5 8030149.9 20359206.3 4744891.5 7754541.2 8677189.9 3341200.9 6767091 58909694.2 9607668.9 6716682.4 10177960.2 17250622.6 16828381 21215292.2 9977250.1 27923535.9 67072954.8 22209313.9 6093193.3 6514582.4 54023877.9 55322669.2 10399313.7 6872880.6 22818962.9 8000304.8 32001938.1 4457299.6 3743692.2 19068112.2 0 20914977.7 0 21781110.1 8629326.8 26934836.7 11552888.3 37114394.2 7876208.7 6413578.8 12583390.5 29537333.2 29885491 53812046.6 47769861.3 61052178.9 40702750.6 39439401 41624292.9 6829887.1 24031654.4 14248623.1 24400419.9 7309940.2 23609752.2 17386096.9 13148095.3 10437550.6 11838369.1 6402900.7 68329766.1 6736516.3 59960435.8 66790985 10989468.8 6220377.2 15094047.6 73482854.7 11316269.9 42113589.6 14692774.8 44114996.2 0 8439942 45736458.3 22428290.3 4785208.4 23617817 15009561.5 11092340.6 8541035.2 12488434.4 19763265.1 0 6401362.7 33794882.3 0 12382504.8 13049042.6 15637450.7 8888203.4 31980258.7 29929989.9 27855051.3 42695057.6 46059530.3 30719501.4 39119665.2 11489217.9 23179131.8 0 0 9853805.4 11755340.5 11500176.8 13444199.7 0 9905032.7 61917604.8 9722226.5 35451981.4 7847339 12494886.2 13436889.9 19571695.6 8897658.4 9332282.6 4488284.1 4914924.9 35095915.6 55467072.5 42306707.1 94735746.3 13723445.1 17281290.6 9101002.9 5956480.3 0 13347573 9234715.1 23199361.5 12278279.3 18654846 0 15650704.5 8885893 15161202.5 9247566.7 25435261.4 25733553.2 18530527.7 20871570.3 33152437.8 40927277.2 61121706.1 44803268.2 52393331.4 46550996.2 9084497.2 0 0 13580218.9 13143243.9 25403130.2 5689684.5 40077866 13039805.5 12850261.6 2580498.3 8042774.8 36329926.6 19866761.3 19120650.3 16836739.8 6605430.9 9739356.3 6667375.6 28296768 46836590 46282291.7 3052976.2 18485476.6 54383498.8 39814577.9 6925318.7 4620880.1 12954772 3417898.6 4791603.8 14741031.5 0 22257059.6 0 33013028.2 54977153.4 25114398.3 9608698.3 24140817.3 6505252.8 42774164.8 41532350 67582065.1 21505791 615.4978_27.1 - - - - - 615.4978 27.1 4 615.5388_26.2 0 0 0 0 8676851.8 41137462.8 9511247.3 10911165.3 15311546.8 29869896.6 8242037.6 14858218.1 6453942.5 5324372.5 13668025 10869618.6 0 13240784 10403912.1 0 9240413.1 7581377 9000515.7 0 10455494.3 0 0 7227212.7 8681334.1 8243722.2 4949938.7 0 0 7694470.4 4264048.3 0 0 10464542 19835009.5 0 8868220.9 16180254.8 17644569.2 0 16649222.9 40950743.5 0 17852660.9 0 0 0 0 0 0 7448190.2 0 8573118.1 4562648.1 15690726.9 30586855.2 0 12693810.2 5457582.1 8613171.8 0 10034396.2 4657690.3 8724898.7 22892459.2 0 11563721.8 13952792.7 7559500.2 2292687.5 0 0 12412109.4 9906983.8 24146695.1 8260028.4 9023514.1 7616327.3 6785821.2 0 0 0 0 4335356.4 23576583.4 4732224.1 0 6839886.7 8217932.8 0 0 21700485.9 37526426.2 0 0 0 0 0 0 16326977.9 33721697.9 14544184 0 3651742.3 10017882.1 10806651.7 14448652.9 21601250.6 14610603.9 0 0 4310772.6 0 0 0 17982937.9 0 12029359 12360919.4 0 16356439.4 0 4078330.1 9329488.2 0 0 6480409.8 0 0 16056220.2 8014467.6 0 0 0 10956019.3 0 12507758.4 0 5278191.3 0 15426498.7 0 0 0 5908713.1 0 0 0 11984424.9 0 0 7597617.4 6994695.9 9707044.1 14359119.9 12406939.8 14161448 7556197.2 0 16266525.2 0 11212230.3 0 8388597.2 36841482.2 6914725.9 14337931.4 6681165.2 14861465.6 0 0 0 0 11328629.6 20473804.4 12381113.8 48070828 14032563.9 8239814.9 5234692.7 0 0 0 8762961.4 14924425.8 7659143.2 4158736.8 5747502.1 15363735.9 0 7252446.1 8762716.9 0 0 0 0 0 0 7299380.1 41868007.5 19452968 5951679.7 12516719.8 0 8750136.8 0 8761195.9 11288824.9 29601366.7 8310410 8792701.2 5215707.7 14310365.6 6069542.7 7270702.5 17924548.8 7595477.5 13727428.6 0 0 40529535.6 9430340.3 0 0 14237535.2 18006008.4 7162367.4 19344010.7 8822805.3 6148678.6 0 7215341.9 15584555.5 8822597.9 0 10757326.5 8019386.1 0 5937168.4 0 0 0 0 615.5388_26.2 - - - - - 615.5388 26.2 4 616.2507_31.6 0 0 1861416.5 1977325.3 256254.5 0 551326.1 0 0 0 690528.6 0 3181007.5 0 923838.5 0 313329.5 905197.6 2790179.3 135860.5 883962.3 0 0 1698463.9 0 2635044.9 2916461.2 0 0 0 996102.3 0 1676488.5 816969.8 0 1275269.3 2004842.4 373853.8 0 1213531.8 0 2021442.4 2531296 0 573154.8 0 0 0 3686955.9 2432285.1 0 0 1984196.5 1873328.1 0 0 0 0 0 0 0 741098.8 0 0 2288137.1 0 0 0 195869.6 0 862368.7 0 211654.1 161365.9 2297055.5 2509544.2 0 0 1378601.2 0 1968205.4 0 0 0 1156779.9 0 795626.1 0 0 0 0 1862529.5 0 0 0 483001.2 2524085.5 3788174.5 1855779.3 0 0 1555542.4 1776255.6 0 732414.1 0 727668.5 825806.3 2926307.1 923763.5 2253658.9 701685.9 1563042.5 791824.9 3451686 896433.5 3652476.7 2545645.9 1102494.5 0 3345282.4 3954006.5 1035379.1 1403425.5 1035900.1 766687.7 0 1272153.3 1993651.8 792339.7 655756.2 3542231.7 855202.6 840023 762191.3 4790095.1 1248156.9 0 0 0 1266191 1219871 3155408.5 771558.7 1381283.9 1160540.6 3675357.8 1135542.4 0 840232.8 1439667.6 789163 0 1498979 0 0 0 831961.7 0 0 828424.5 1548699 743689.7 0 3051157.5 0 1273332.9 0 2054815.2 0 459320.8 3548340.4 1557408.3 4068074 1029204.6 5009366.5 2049607.9 581135.8 767902.3 1301481.2 1439574.1 0 925857.4 1636160.2 1173282.6 0 1650743.1 0 1315330.3 0 696589.1 4322619.6 1109129.1 1499335.5 1919828.5 772497.3 0 0 0 0 1961675.3 2461421 1901235.3 0 807293.3 1013584.6 0 0 775497.7 1067837.5 0 0 628665.1 494564.1 433763.2 500166.8 938643.5 1738682.3 654031.7 1292218 3528846 0 2983086.6 2935336.2 0 0 4658206.7 744352.1 1073744.7 2295840.8 1156142.8 1938691.3 0 521695.6 0 427136.5 1712630.6 0 1412687.1 555807.7 0 1023440.5 2254418.2 1840757.6 2091852.6 0 0 616.2507_31.6 C09238;C09332;C14723;C18149 Rutaecarpine;Rutecarpine;THF-L-glutamate;Tetrahydropteroyldiglutamate;(6S)-H4PteGlu2;Rifamycin Z;Tributyltin oxide;TBTO 2M+ACN+H;M+ACN+H;M+H-2H2O;M+NH4 Multiple InChIKey=ACVGWSKVRYFWRP-UHFFFAOYSA-N;NA;NA;NA 616.2507 31.6 4;4;4;4 616.4621_25.9 0 0 0 0 0 12340699.1 11379235.5 7171362.4 6282952.4 8045032.4 2109904.2 6838819.2 0 0 3740449.6 3231809.5 0 0 1434001.4 0 2846187.6 4739028.7 7555148.3 0 1113718 0 0 0 4213121.4 0 0 5816710.2 4182580 330747.4 0 3825047.9 0 835583.6 5194203.7 0 3955983.8 6579078.6 972022.8 0 7024557.8 10672917 3790694.4 4276678.8 0 0 0 0 0 0 2746454.3 3648938.7 1427459.2 1069608.1 4327307 5485388.8 2612736.6 3110375.8 3916197.9 3129543 1666344.8 2402008.4 14624913.6 2621373.6 5455839.9 0 0 2156798.6 6440384.9 1537151.4 0 0 0 8276015.2 4319159.6 4548847.1 0 4743774.6 1094158.3 3152452.6 11254344.8 15335548.6 9140503.9 0 4896368.9 0 2083077.3 0 2647823.7 0 3365613.7 4964798.3 6682590.8 0 0 0 0 0 0 6554115.4 0 1210309.8 0 1695459.5 0 3113945.8 3260480.4 3396714.5 3542826 5808151.4 3006615.4 4075364 0 0 0 9239720.7 0 1585531.2 4172934.3 0 4629788.3 0 875696.2 3204878.7 0 4961468.3 986782 6767434.9 0 4290964.5 0 4189488.1 0 0 6996724.5 0 8456976.2 4278082 2018650.7 598012.7 10437443.8 0 0 0 0 0 0 0 4684872.2 0 3514393 0 0 714273.9 1698661.7 104711.1 4968895.1 11317936.5 0 3721559.3 0 1393344.5 8741125.8 2819715.3 10686409 0 4283196.7 3810917.9 3385000.5 529014.5 0 0 0 2393830 0 5429870.1 11131084.5 2631858.1 1531453 0 3197031.6 0 0 2736776.4 1350775.3 3235257.7 10307300.1 0 7451327.4 4851214.7 4251699.6 3657286.4 0 0 0 0 0 0 4413588.6 14753613.4 5662658.9 3150362.9 2484514.2 3849533.6 4251991.9 0 6527763.7 8333780.8 7300250 3258348.6 1214348 0 6145851.7 3222602.1 0 7517660.8 4121528.4 3645598.8 0 0 14182114 2614500.5 0 0 1324340.2 0 0 0 416605.7 1395653.3 0 2570312 4999518.4 0 0 4607119.2 1886934.7 3677895.3 3068511.1 0 0 0 2753461.3 616.4621_25.9 - - - - - 616.4621 25.9 4 616.496_26.2 11017090.9 8112614.8 7209695.1 12374209.6 2184948.9 9849661.6 25859675.5 14075517.9 5108660.6 17473303.6 12109478.1 604643.1 0 0 0 8028013.6 10644964 0 5044511.2 12451594.1 817509.1 3500901.7 12392780.9 40147977.5 284444.4 26979316.1 23073935.1 0 9528805.1 13614727.4 7554092.3 15584374.3 48491175.1 1732699.6 0 42423284.2 31974519.9 595517.3 0 2752890.8 0 6637834.3 4421246.9 7270206.2 12302230.3 13380259.9 23542429 0 15998690.2 15640931.2 18681122.3 9722241 12689934.8 14085268.6 5448520.3 7670361.1 5042160.1 4102744 1885072.3 1369536.5 2591787.6 16995763.7 8069390.2 3666849.9 3769823.2 10146580.8 25077139.8 9676721.4 4195845.8 8276199.7 17464386.8 9814342.2 1357374.6 6676488.5 14515413.5 13446556.2 5847899.7 2280495.3 13367025.5 8356719.9 8985870.8 9708768.1 5321699.1 7817842.5 21086585.7 23518968.1 16421016.2 9354361.8 1356727.6 11430658.2 8025187.5 13631305.2 5437916 5859842.9 8737853.8 13476285.4 25472938 15223555.8 14295079.7 16157367.5 5086365.2 6303796.3 6433986.6 4231015.8 5658216.5 5238084.2 6406430.4 4089061.5 6078288.8 6761419.1 4878057.6 4462985 4976338.4 5339008.4 11091887.9 4292979.4 10478855.8 10687893.9 4558911.3 5271629.8 5035952.4 10664293.8 4745659.9 5146894.3 4253094.3 8695302 5285812.1 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3220009.3 3841004.3 4000149 4154744.4 0 4367386.4 0 8393750.1 3993938.4 1826028.6 720808.7 3590990.2 4867355.1 4399567.4 6017226.9 2579647.5 5561230.2 7431811.8 3021149.4 6507927.9 2599452.6 0 152937.5 5122018.6 3686087.3 6437710.3 2169307 0 624668.4 0 4872879.2 0 2131713.9 2033700.5 5033777.5 6566200.2 2675160.5 2575718.4 578964.3 0 2310138.4 2057538.8 2858636.1 3754674 1833075.9 4460631.6 3497294.6 2303671.5 5108610.5 6300323.7 2171236.3 9307609.1 2704642.6 7505074.8 4151143.6 7258003.1 4474044.2 3975190.5 1599899.6 9757620.4 6032562 2261298.1 1776249.8 5127098.3 5347765.2 0 970070.1 2363670.7 2359178 1769164 9280312.3 4030402.4 2615221.9 2144772.8 8312653.5 3450040 0 1021664.9 1591865.1 2208676.6 7537715.1 7025861.1 1700930.5 3534901 8907693.3 4608423 4792792.6 1568501.7 0 4474212.9 1442156.2 2350058.1 4432296.4 0 713601.3 954027.6 0 2187433.1 2978729.8 5118705.9 3444516.7 0 1539234.5 9628478.3 5205842.4 3615251.4 3130080.6 3041205.7 0 1839519.6 1715393.8 6072134.2 5433740.7 0 11741404.9 4591919.7 2748417.2 6155762.4 4690767.6 3448694.5 4430764.5 1833994.4 5662645.8 3208524.8 0 5950848.8 1137456.7 4389130.8 2607486.9 2548120.9 1138218.8 2701428.6 4155000.9 6620920.6 3671713.9 0 10628573.4 0 1452826.9 2704335.5 1996309.1 8459001.9 1112269.9 3979627.9 6826465.4 3955014.9 0 4319220 0 0 1356906.1 3413024.4 3765810.2 2409200.9 3878829.5 10046009.7 8457815.1 2445507.2 5217850.8 8992685.7 3936004.4 2033563.2 2252391 1672970.5 2225582.1 6675634.5 1544653.7 3196307.8 7999554.7 8305024.7 2167334.6 1799674.5 2771557.1 0 3121938.4 2805916.1 2370570.8 2400802 2000318.7 1852077.7 6940683.2 6001160.7 1954317 3518198 0 0 617.26_30.1 C18152 3-Vinylbacteriochlorophyllide a;3-Deacetyl-3-vinylbacteriochlorophyllide a M+H Unique NA 617.26 30.1 3 617.4754_26 0 0 0 0 8990198.1 52666828.6 26383911.8 20836114 24938286.3 52436056.4 11168319.6 24787113.8 4270865.3 5076184.3 20728429.9 10008643.6 7337481.2 12199101.6 16943543.9 9053546.4 13090512.8 17720950.8 21334400 0 13683866.3 0 0 12937073.3 20432273.2 10476418.8 5413412.2 19808793.7 15739822 10573979.4 3993892.4 11424995.6 0 16251264 25933652.5 0 13567115.1 24494227.3 22047158.6 7509574.8 41504199.4 49726640 11927719.7 21483408.7 0 0 0 0 0 0 9385756.6 11403421.7 5900412.4 5364076.5 22832740.5 38883705.4 0 16466102.6 15194187.9 5763677.9 0 16535490.6 38694189 13304810.5 30948569.3 5506324.9 14907604.7 0 30683973.9 4195281.9 0 3981233 0 38601610.9 28870419.6 16531671.6 9690143.3 15195480.5 2932711.5 9130515.6 21177059.4 32265232.4 19271971.1 4193974 31844237.9 0 6253226.4 11690323 5968385.6 0 10129088.9 29550560.2 40537466.2 0 0 0 0 0 0 20158032.2 24150242.4 24708083.1 0 0 19151919.7 17840741.8 18640069.9 20247820.8 18691235.5 14042062.6 11504268.3 5163759.1 18356904.2 9805331.4 0 35112407.6 0 8188472.3 21391356.6 0 21455907.1 0 8221597.6 14399252.1 5615951.3 12277970.7 7282909.7 25523014.5 8079144.9 21352727.7 6121972.4 9754288.3 0 0 20047524 20828269.4 38172146.3 11197750.1 6226872.7 0 46011344.9 5783493.4 0 0 0 0 0 0 24021755.4 0 7299178.2 8270960.1 12527946.9 11121592.4 14729172.9 12082283.1 19991484.3 25794078.9 12306295.3 13282211.9 0 10766670.7 15191582.8 12268834.2 53919874 10799496.2 11805599.8 15365303.7 19521277.3 0 0 0 19184124.4 11998019.7 8970106 21250547.6 65854749.5 10044727.9 15502810 7463219.8 11600704.2 7313108.7 10692918 14524783.2 0 15037790.3 19962912.7 0 37437376.1 14432489.7 14365872.7 13986313.7 0 0 0 0 0 0 18792246.3 67154552.5 22385669.7 21378023.2 20168629.7 13361764.8 14695261.6 11124476.2 14985873.9 19299353.4 27892530.2 14709225.1 13417361.3 13168633.5 22167982.9 9738326 9031232.2 24441679.4 17160791.2 22691064.8 0 0 66724869 16494797.2 12328116.4 14421796.2 11174143.1 18931992.8 11351961.6 16956620.6 8139069.4 11183179.1 6124400.3 13334660.8 18005612.5 13268585 10277274.9 13420117.1 11914394.3 18813212.9 10251543.3 0 0 0 7939993.8 617.4754_26 - - - - - 617.4754 26 4 617.5141_27.8 23181541.3 44650374.7 47857382.8 44128949.2 27678152 13416946.8 21642961.9 43676474.3 21902004.2 18340573.3 46000289.6 19323952.7 28122664.2 11141816.3 25150065.7 41293762.2 47579101.4 19623795.2 40645516.8 49446261.7 34291589.9 26118833.2 19778601.9 71983925.9 25055215.5 45854270 43042864.5 18404134.8 23904586 50534744.2 48098593 36681646.9 69717789.2 27760954 393927.1 67672308.9 71561884.3 23477793.1 26353973.1 38523135.5 20342845.6 21269883.8 29240486.4 53150060.6 23550077.4 16189597.8 67385611.7 36241097.1 46959095.1 54820645 73702661.1 47618898.7 34442079.8 35967356.1 35033996.1 16637729 17999355.9 17528123.8 17795310.3 11964640.4 18544672.2 61184231.8 17087455.8 28477174 20836724.4 29301375.1 30372359.7 30647272.6 24485184.1 57121050.1 78926549.6 52895789.2 20638221.6 15201186.7 57763916 52411529.3 36258447.2 19917893.3 41210766.5 27016714.2 41808218.6 22358476 10966771.2 34005938.5 23202169.5 34062986.9 28121037.9 35922486.8 13501661 63588920.8 12865499 46770570.1 18011500.5 13570953.9 32303810.8 42573586.7 54538304.2 58842130.4 49407050.7 74060599.9 53957637.2 47687025.5 44018522.3 13397372.7 39413280.2 48315397.6 33430239.6 16652354.9 48244737.5 34434715.9 24011803.9 22420704.7 27232040.8 28223589.6 63495711.5 16975057.4 55421548.7 64440994 19386333.3 22554554 22290850.1 76261520.3 19570257.3 50645143.1 28619426.9 66669851.2 0 25062607.2 64031371.7 44398415.2 18151942.2 30693394.6 26849585.5 15451535.9 15465579.9 19901054 49952308.2 0 28550214.8 59247636.1 9840455.2 21495982.1 25494212.3 39711421.7 14031736.7 43192770.9 0 0 45773956.4 57292490.3 0 54130694.9 27049764.7 28728205.5 8793114.2 14760815.5 24004662 22021594.1 22543442.1 34526222.9 17741784.5 29740015.7 60986210.2 34140083.1 39065833.5 11094764.8 34692630.7 45376102 25799297.3 25334159.7 35533234.7 18164986.9 13635288 33420447.6 58544845.8 52257324.1 96753652.1 29157306.2 51506296.1 21183538.2 12667399.1 19380651 36321553.6 30701090.1 49404505.2 20554299.4 37436298.7 20489219.5 36562682.8 18948988.2 38146939.2 19459100.2 55772445.2 48861028.7 40955558.1 19522482.6 0 37385012.2 76739338.5 54289983.2 45714245.1 46940473.4 22808489.1 8310859.1 27830073.1 17684294.8 31132647.4 43113719.7 15484749.7 43405902.6 23899876.2 30468980.4 7500088.1 19381587.6 60482829.1 29464297.8 24965243.7 48059720.2 19707428.7 32052338 25847276.6 35161896.1 82049067.2 0 10520780.1 30856928.9 55465146.6 52978577.2 35032722.9 16117128.2 40421762.8 20260152 24914890.2 30423248.2 0 47608790.9 11454942.5 40672522.5 60441517.2 50832674.1 21707154.5 22420696.1 27095844.8 61856211.4 52071685.2 71800377.4 33216022 617.5141_27.8 C13861 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol M+Na Unique InChIKey=YEJYLHKQOBOSCP-OZKTZCCCSA-N 617.5141 27.8 4 617.982_49.2 0 1741278.5 2163405.1 2031714.8 0 1484951.2 3088405.1 3863479.7 0 0 0 2130053.4 1994355 1246939.3 0 2329439.4 1157152.1 0 873343.7 1113313.7 970864.7 1561306.7 3859479.8 4560326.7 1878369.8 1912061.2 2024372.9 2324680 903448.9 0 2940027.1 1398204.6 191302.9 0 0 0 1538611.3 1550655 0 1962066.1 2537027.3 1850050.9 2036808.8 1227907.4 4043266.7 0 1481492.5 273922.7 0 1670668.3 2874981.2 0 0 0 0 2899703.7 1229158.7 1659906.9 875813.6 1789278.9 1703945.4 0 0 3627892.9 0 1167789.7 1630482.5 0 1812747.9 3655326.6 2029351.2 0 2532423.1 2541214.8 0 0 0 0 4532365 1276110.6 0 0 662099.1 0 0 1852234.9 1338754.8 0 1166507.5 2149024.2 0 0 2157532.2 0 522809.1 0 0 2177497.5 1875440.9 0 1343929.9 1565117 1874773.5 0 0 0 1657630.4 1476845.1 2022372.8 3617258.4 0 0 2786123.9 3201564.1 3009109.9 0 5698683.4 2564242.1 0 0 0 0 1749110.4 0 0 0 0 2350484.1 0 0 1179372 0 1489840.2 0 980062.8 0 1318944.4 0 2371141.9 0 1718249.9 0 0 1246376.5 0 0 0 1682647.3 0 1664261 1097663.8 0 5672596.4 3938633.1 0 0 0 1714842.7 2390051.1 1439233.6 1185751.4 1902589.7 2517039 1117658.4 2627735.6 0 0 2978070.7 0 0 595001.4 1364334.3 1229081.1 854257.8 2176223 0 0 1787488.6 0 2131764.6 0 0 0 1029894.8 3360168.9 1448830.3 0 1987476.5 2861699.4 1463828.1 1749284.9 2116053.2 0 1748386.6 1905574.6 1504550.7 1497029.6 1092941 2021178.4 1010026.9 1598915.2 2216965.5 0 0 0 0 0 0 3797749.9 2402514.4 0 0 4270422.5 0 707562.3 2614922.1 0 0 0 1686370.4 1128677.1 1350755.4 0 1646541.2 656256.3 772554.9 3650726.1 2490531.4 0 0 0 1723095 0 0 0 3414651 0 2162662.5 0 1529908.5 2259286.1 1511171 0 1053119.4 2014375.5 1393634.4 0 617.982_49.2 C16193;C16194 16-Naphthalenedisulfonic acid;26-Naphthalenedisulfonic acid 2M+ACN+H;2M+ACN+H Multiple NA;NA 617.982 49.2 4;4 618.2564_48 7319856.5 16048034.9 23014208.4 21738764.7 3303819.8 2509541.4 4238643.9 6629755.2 9875499.4 5888099.9 6671341.7 7168648.5 3599867.1 6729430.4 5847236.1 6387968.2 4847993.5 4188127.9 8016382.4 3713385.7 5981933.5 3210498 4633703.3 4768642.5 5291308.6 23419851.4 23142052.1 9594774.9 4392576.1 5351776.4 5711400.4 5371201.8 5269863.7 7060578.6 1996205.1 3110300.6 4547282.6 5801341.4 6274908.1 6348553.5 5619891.4 7639773.2 6494701.9 5625274.8 14637584.2 2528871.5 6242410.5 5109335.8 21855067.2 22442137.7 20985669.4 16821662.8 16162267.8 18632108 6700850.9 6674462.3 7210985.2 6892255.5 56061.8 2306352.9 4359033.4 1390931.4 8210061 3007598.9 1671959.5 4567560.1 5824104 3708426.8 0 3694963.8 2366112.5 5964431.7 7626248.4 7595070.2 19479082.4 17345703.1 4455978.1 6739408.7 11021515.1 6918309.6 11503543.6 4516802.5 5783758.5 4003094.7 7032665.2 7358293.7 9259625.6 5179097 4742159.1 4624991 3470078.8 7973001.5 9914925.4 2198290.1 4944396.7 9464005.5 6758801.1 25540348.4 25070290.1 21511134.3 20258222.6 22042714.4 22326285.2 5067173 5406165.7 8000563.2 9227057.5 9231750.1 5291287 5536051.9 5722109.1 4330514.9 3625561.3 8643358.5 7388470.3 4234802.7 5017533.1 2813662.7 6478346.8 4433029.7 7240706.5 2109836.3 2885563 26534976.6 7456672.7 6421851.5 9350657.7 6184731.8 5813483.3 3296712.6 5140834.3 6862668.6 6285453 3141717.9 4721904 2881701.2 3605829.9 0 4004262.9 8548901.7 3704170.2 16424823.8 12213209.2 4199545 1608108.2 7443558.3 22436473.7 19188921.3 15405773 17218489.5 15815872.6 22342504.2 4884798.7 5920281.8 5563702 6485470.5 5258757.6 5055681 4674203.4 4920939.2 5957182.9 4500769.9 4635266.5 6236525.9 8915710.5 3968403.2 4152348.5 6470126.2 3761329.1 4429654.4 4467370.9 5498546.7 7120656 18990509.3 24814361.5 8647158.7 6438831.5 6070251.8 5328619 5350480.3 4199521.2 6663154.2 4196054.2 12164869.8 3460345.7 2310924.6 8033466 4684924 3227506 3680001.4 5812976 2186473.9 3227958.1 4171496.2 17217473.4 0 23118070.6 24390972.1 20177701.3 17177386.1 21237163.7 19625179.6 6233565.9 2294443.7 5830260.8 7895563.6 0 3865298.5 6514016 5278144.2 6177397.4 5889808.6 5599170.9 3029310.1 4782340.5 5921435.1 3823971.6 5295066 6321090.8 7976691.5 4620338.5 3013136 21417333.2 21751605.1 2215014.8 4929734.1 4297009.6 3063523.5 5495274.6 8768910.9 0 7188201.2 4660177.1 3447405 0 5535864.7 6441619.2 3745298.5 5937087.2 4569259.8 6317207.8 3250129.5 4635424 23126600.5 23075380.6 20904066.8 7317529.5 618.2564_48 C03183 Z-Gly-Pro-Leu-Gly-Pro;Carbobenzoxyglycyl-prolyl-leucyl-glycyl-proline;N-(Phenylmethoxy)carbonylglycyl-L-prolyl-L-leucylglycyl-L-proline M+2Na-H Unique NA 618.2564 48 2 618.4779_26.1 1549446 0 0 0 0 19717711.8 9720399.9 5997212.8 7563361.8 17565504.7 2942279 7966896.1 0 0 7185243.9 3147367.1 0 3570154.3 4690128.2 0 3757982.3 6399146.3 7649149.7 0 4911470.5 0 0 3699608.1 6796161.8 0 2211848.2 7364240.1 3943818 3515347.7 2048183.3 2129824.3 2205940.4 5821140 8758044.4 0 4590039.8 7916291.6 7307610.9 1553985.2 15182523 16667166.3 3511273.1 7170077.9 0 0 0 0 0 0 2169443.6 2982453.3 0 0 6230537.1 13073056.3 0 3863516.4 4906886.1 0 0 3663026 12516821 4019030.7 9885331.9 1989451.3 1644262.3 2067258.2 10350583.8 0 0 0 0 15398112.6 8755127.8 5679155.7 0 4455330 0 2109702.7 6076935.7 11426959.1 5869500.6 1146314.9 10037429.7 0 0 1238330.4 1941846 0 2876155.5 10109418.5 14328430 0 0 0 0 0 0 8548455.4 7497143.7 6518983 1604789.5 2025591.5 6375699.4 6632774.8 7172231.1 6258478.7 7431291.5 4964568.9 4710891.6 2886737.1 5883507.4 2433135.3 0 13944646.7 3199777.4 3323930.5 9946723 0 6477092.4 0 3848649.3 6042453.7 1629620 6559218.1 2395197.3 10587754.7 2803387.4 7932324 0 3774871.1 869423 0 9417101.6 6715492.9 12801535.1 3998144.7 4199152.5 1215503.5 16766272.6 2610063.3 0 0 0 0 0 0 9329305.9 0 1231176.1 0 3528408.6 4392636.8 3704945.4 3297765.7 6340172.4 8245163.7 4525200.6 4326020.3 0 1690488.8 4028971.2 4245270.8 17330805.7 4332533.2 3926588 5989634.7 8012899.5 0 0 0 8027296.7 3915797.1 2777179.8 4449759.1 21139753.9 0 0 0 3050067.9 0 0 5013551.8 0 4735641.1 6429752.2 0 13233065.1 3297706.4 3744356 6110461.4 0 0 0 0 0 0 7585568.7 23948726.8 8350220.6 6435177.8 4928535.6 4734753.2 5120652.8 2259910.5 4707695.2 7372439.9 9022003.9 5022514.7 4876876 4102126.5 7060308.1 0 3347812.5 8637879.9 5115620.6 6951986.4 0 0 22688550.7 0 0 3661423.5 4538832.9 6858518.7 3142890.3 5054074.4 2856768.5 3564299.3 0 3617423.3 5798131.4 5588469 0 4138875.7 4094822.8 6800415.8 3640590.1 0 0 0 0 618.4779_26.1 C07529;C07887;C09865;C20785 Bupivacaine;Marcaine;L-(-)-1-Butyl-26-pipecoloxylidide;Levobupivacaine;Flabellidine;Eleutheroside A;Sitogluside;beta-Sitosterol D-glucoside 2M+ACN+H;2M+ACN+H;2M+ACN+H;M+ACN+H Multiple InChIKey=LEBVLXFERQHONN-UHFFFAOYSA-N;InChIKey=LEBVLXFERQHONN-INIZCTEOSA-N;NA;NA 618.4779 26.1 4;4;4;4 618.5168_27.7 12925195 20558815.6 19243108.6 18528229.1 12777293.2 5705740.3 9802694.1 19071631.4 10127742.8 8407036.7 18569650 7714622.5 13329871.1 3783771 8954815.8 18382333.1 21461599 7502305 16379165.8 20374879 12072596.5 10973512 8045382.8 33450370.7 9474676 18663705.5 20943410.3 6191587.5 10428893.5 23075956.7 23546885.9 16739335 30473787.7 9857642.6 0 31471312.6 28832218.5 8697440.8 11627133 16614065.6 7032734.7 8929693.6 12133558.8 22598141.3 10007760.5 6633174.4 28026781.8 14981361.8 20215258.9 21490068.5 31114821.1 15651397.5 14839222.7 15606846.6 13988901.7 7109420.5 8386901.4 7721085.6 6973323 5267385 12155293 25618877.5 6662260.3 11911411 8886000.8 9265789.4 11737939 13376868.5 11066055.8 23362980.6 32752510.7 21628921.2 7898079.3 7105515.1 22425577 26242496.8 17620701.6 7681224.9 17202725 10369059.4 15663823.9 8609786 0 14116150.4 10073691.7 14593640.6 13204790.7 17979969.9 6516430.2 33986245.3 6336962.7 21178638.8 7356207.6 4928227.2 12964917.6 20728766.6 22272457.6 21610211.4 24188099.8 30826780.7 17574442.2 16867891.9 18315991.2 4556028.6 18053928.5 20845640.4 17406714.6 9760409.8 24866177 14752670.2 10828643.9 9460119.8 12385377 14600553.5 27368662.6 7048455.1 27664935.9 32960746.1 10065240.2 12182457.3 12381711.4 31159831.6 8687188.1 20322786.9 11727601.6 30482069.7 0 10487873.5 25145695 20944576.9 9799114.3 11068784.2 11174045.6 5727986 8765811.8 7733244.8 21356093.9 0 12977266.3 26891050.9 3763563.9 9271773.4 12667152.4 17008872.6 5284164.1 20858011.5 0 8696090.3 17496409.8 22836812.3 7931919.7 19399520.1 10363981.3 11457799.8 0 6930570.1 11750614.3 11421815.1 9866130 13414159.3 6754139.1 10251444.7 28922823.3 15303195.5 16651644 3256497.3 15805026.9 19471650.1 16052914.2 10669812.6 16309528.3 6496952.6 5471103.7 13923926.4 27281571.6 22352307.4 41873660.3 11208665.3 22986347.3 7374980.6 0 9791760.1 17291925.6 14478096.4 20030568.5 10115505.8 15990258.3 7649404.1 15708630.1 7442410.8 14721969.8 9996259.4 24590741.1 21794170.6 17753172 8714299.6 12373187.5 9471145.4 34703968.8 21576000.3 16625416.2 18340616.8 10272514.3 2335502.2 10610067.7 7045642.3 11978225.9 22243173.5 5890241.4 19228509.9 9305504.3 11389974 1928607.3 7568971 31472362.1 13464585.1 10784958.8 21255309.4 9194837.6 14168788.1 11503791 15324379.5 16501230.7 23027561 3927048 13677772.9 24547634.8 27641603.2 15086390.3 4569924.7 21948023.3 8522626.3 9551171.8 13312902.3 0 20770378.5 15261103.1 18798610.3 27609775.4 24963548.7 10448027.9 11874502.1 11753241 18392991.9 21753844.1 34299274.1 15274782.3 618.5168_27.7 - - - - - 618.5168 27.7 4 618.5489_56.5 0 5529783.9 3083967.8 4039078.4 1333300.3 753751.4 1484244.9 0 1140545.5 1231757.8 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30503963.4 30875799 31464565.1 29230185.8 30584928.5 29415375.4 29200345 25959181 29278964.6 30531903.5 31000119.9 21860830.1 20730626.9 27490980.9 27822469.4 30367347.4 28740583.8 25525046.5 27486485.1 27345751 25213276.5 26785459.5 25286542.9 0 26181780.8 26199479.6 28555342.7 27972099.1 26846091 28103259.5 28916052.4 26465725.5 19951848.4 20091176 15304040.1 27313069.8 618.5944_55.9 C01523 Pregnane;5beta-Pregnane 2M+ACN+H Unique NA 618.5944 55.9 4 618.7759_57.6 5638929.4 0 1852986.6 959224.5 5368048 5533528.8 2502048.8 1724807.1 2496740.2 2947053.8 2242319.8 2638441.7 2413206.2 4566296.7 2424018.4 3374941 1968605 3770418.6 4045255.7 3730121.2 2884621.1 1745204.4 2522012.5 2497159.1 5836562.3 0 0 2177474.6 5397228.5 5625562.7 1907215 5870072.6 3867483 3128386.6 4757325.2 2496512.5 4583348.3 3008861.5 2485579.5 3016994.1 4350098.1 4580821.8 3457300.6 5498118.9 3977804.2 3620348.9 4425397.3 5020274.6 967222.6 2925673.9 2312051.8 1178872.1 2044872.2 1574670.1 3982837.2 4066684.5 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4 619.2602_46.8 2137368.5 5030270.5 4455643.8 5049358.1 0 0 2131814 2381838 0 0 2234593.6 0 0 1497469.8 0 1913739.2 5403636 0 2085153.6 0 0 2435427.7 0 3394347.7 1458038.6 6079448 5132229.3 0 0 2093361 0 2013069.5 0 0 9114980.8 0 1343358.9 0 1895908.2 0 1279248.8 2049894.4 2818989.4 2438327.7 0 0 4207380.3 3966603.1 4560524.9 4991613.4 5996699.6 3522548.6 4424396.2 4978114.3 0 2097656.5 0 1342505.1 0 0 0 0 4212599.8 0 2602076.5 0 0 3889098.8 0 0 0 0 1165764.4 0 5496320.5 5960336.4 0 0 630731.7 0 1540867.9 0 0 0 0 0 3287077.6 0 0 0 0 1944768.2 1079853.9 0 0 1754297 0 5853698.6 4268209.9 6520432.4 4393849.6 4728926.8 5976916.1 0 0 0 0 548989.2 0 0 0 0 0 2328479.5 1443375.1 0 879355.6 0 0 0 0 0 0 4959644.4 0 0 0 0 1955066.9 0 0 0 0 0 0 0 0 0 0 0 0 2128872 3626361.9 0 0 0 5410061.6 5648655.1 3602787.9 3573332.5 5247836.3 3364770.6 0 2048592.8 0 0 4936235.9 0 0 1904292.8 0 0 579815.1 0 2475187.7 0 0 0 0 0 0 0 0 3557698.7 5301551.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1664322.1 0 0 0 0 0 4928154.6 8238185.5 4655118.6 4071608.1 5082799.3 4430270.5 0 0 0 0 0 937397.8 0 0 0 0 0 0 0 0 8205777.5 0 554166.7 0 0 0 4282894.1 4465386.9 0 0 0 3576493.6 0 0 0 4049619.2 0 0 0 0 0 0 0 0 0 0 0 4419685 5134848.3 4040464.1 0 619.2602_46.8 C11225 Herbimycin;Herbimycin A M+2Na-H Unique NA 619.2602 46.8 2 619.491_26.2 0 0 0 0 8603586.7 28911042.2 12929974.4 1610016.6 16404014.2 17267569.4 8194393.6 16066436.1 2327654.1 4673357.8 15981867.3 3979186.9 1793274.2 13815597.6 9796139.2 3501910.6 7397551.8 7828634 8775109.1 3709948.7 6007677 0 0 4396422.7 6677549.9 9001522.7 0 3298307.6 5498358.3 3125197.2 3116957.2 4688565.6 2610681 5919737.3 22051084.2 2683263.9 7534912 13486771.8 10200381.1 2611653.8 14804394 36135650.6 4877133.7 19829729.6 0 0 0 0 0 0 0 3984951.8 3209155.3 0 14711345.8 22499709.7 0 12015528.5 4956295.4 3216669.2 1883603.8 7581229.7 5651337.2 6661530.2 21961976.1 6152390.7 9004754.8 10151445 8502324.9 2097784.7 0 0 3795218.2 8551206.1 23643727.8 5250994.8 5838342.5 3687746.8 2820938.7 5628795.2 5735622.4 6742546.4 5903290.5 5294276.3 19182859.3 4931747.6 3850923.7 5353362.3 4529218.9 1023106.8 0 14171790.4 36144013.4 0 0 0 0 0 0 7244552.8 8428634.5 9644354.9 2244284.2 2802943.9 13253736.4 9660120.3 13014618.9 14301789.7 19092553.9 2777807.8 9598279.4 4258257.1 9041900.1 12125983.4 2456047.7 19063712.4 1826230.1 11221202.1 13883402 0 22236828.5 0 2212315.1 6552215.8 6249851.1 4296377.3 5900979 6136242 1373611 24119194.1 3124412.1 1486271.8 4460515.6 0 8400256.8 7602070.1 15193860.4 4381016.9 3624003.5 0 13823893.9 5902139.7 0 0 4202530.4 0 0 0 12898185.4 0 731496.2 3384207.4 6693004.3 12322102.4 10275778.3 6850314.2 15091094 8766857.1 6746968.4 9426544.9 2363265.1 4429084.7 0 6527769.7 15613419.3 4510459.7 9835906.7 6723300.7 12972825.2 0 0 2573504.5 12011549.5 4262231.4 0 9346800.9 44461570.1 9239647.1 4896837.9 0 0 4513220.3 2898017.2 7032675.6 0 8084035.6 4203252.8 3313425 18022406 5946802.7 5727071.3 7137797.4 0 0 0 0 0 0 5313908.4 29111223.5 17135594.9 4598400.1 11979238.2 3753785.1 4130495.9 9706757.7 5936989.6 8630386.9 21124194 4039297.5 8753320.3 4061701.9 7809528.6 4658074.3 4184810.6 21331962.8 4270050.4 12538019.9 0 0 40874179.2 5140435.1 4263793.3 8812718 6195804.5 14369310.8 5870440.8 8004782.9 5341141.5 4229204.6 0 6249677.1 13273658.8 6752657.2 7334497.5 6109212.5 4553682.8 5924034.1 4226229.4 0 0 0 0 619.491_26.2 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 2M+Na;2M+Na;2M+Na;2M+Na;2M+Na Multiple NA;InChIKey=WBHHMMIMDMUBKC-XFXZXTDPNA-N;NA;NA;NA 619.491 26.2 2;2;2;2;2 619.5212_24.6 3472278.5 1229549.5 296354.3 348970.3 0 21799032 0 4913089.1 0 0 3254018.5 0 0 0 0 0 2217580.1 0 0 0 0 6454421.5 0 4431424.7 0 0 0 6304827.2 0 376904.5 4747267.1 3190452.4 3366344.8 2803676.9 217774.2 0 0 0 0 2247795.8 0 0 12329741 1286495.3 0 0 0 0 0 434198.4 3428224.5 2480407.5 736326.7 769898.8 4596177.4 2202507.8 1772391.6 2656292.1 0 21375781.2 669679.8 0 3529037.2 1725908.5 0 4221248.3 0 3715735 18314239.3 1749442.4 0 0 0 1188833 295695.4 932775.1 2182349.3 0 0 2521894.4 2727368.3 2398937.8 1570303.6 0 0 0 0 0 0 0 1703398.2 2909826.8 0 1220644.8 5405049.1 13769626.9 0 631122.9 0 2538809.5 710828.4 255690.2 0 0 13660518.3 9618444.5 2414041.8 0 0 0 0 10750519.2 0 3775087.8 2363614.2 0 0 1662701.6 1610007.5 0 2601770 5121638.6 0 0 0 2213605.7 0 0 0 4057803.5 0 4863827.5 1628641.2 0 5121636.2 3013757.2 0 0 7168491 5301799 0 0 2137654 2842184.8 11581598.9 3401789.3 0 0 2518521.8 2481943.4 0 1692643.2 0 2184891 1443679.6 2161203.7 0 0 0 0 0 0 3083045.7 4331391.1 2925529.2 3996893.2 2950803.4 0 17254404.2 2751144.3 0 0 0 1342164.5 1436854 0 2395916.3 0 3526871.4 0 25440234.4 0 0 3001315.8 2759441.3 2287617.3 2061814.2 0 2448918.6 0 2620485.5 2030443.3 0 0 0 0 1259008.7 1115581.5 2834709.2 1356620.2 0 0 7342921.8 0 0 1817691.8 0 8281237 1643304.8 8566844.6 4746453.4 0 0 2717391.8 0 4978830.2 0 5512817.4 3851804.3 0 2697515 0 0 0 0 9783198.8 4021354.3 0 0 0 0 16282567.5 0 0 0 0 0 3992843.4 3421882.9 9978080.7 7418532.8 4709716.8 0 0 0 1851790.2 4272898.9 619.5212_24.6 C05811 2-Octaprenyl-6-hydroxyphenol;3-Octaprenylcatechol M+H-2H2O Unique NA 619.5212 24.6 4 619.5289_27.8 21594389.3 12468286.7 19833123.6 16451885.9 23327070.3 12187660.4 18822567.9 37888074.9 18604233 20045204.3 5391557.1 18681439.9 26973937.4 13854173.5 23617655.7 28382841.2 31185176.4 21029087.4 11749220.3 26071641.5 23867894 18534063.6 14546181.7 17068171.3 19035444.3 13793386.4 10620493.6 8520297.3 17936289.7 5693985 33911800.5 19454183.4 12347619.2 18835307.7 0 12949814.3 20107393 20466022.8 21790310.8 27683668.7 14176029.2 12928361.4 21502652.7 26536756.2 19621273.5 11480710.1 33046518.1 22928476.1 16645102.7 16298894 14052812.6 10883061.4 8724153.5 6065714.3 20839425.6 13656569.8 20676534.1 20503719.2 13579615.3 12854782.6 15695611.7 18321007.4 12688883 20053362.6 18664776.8 11735500.2 13487700.6 21254797.9 17796082 26217836.5 23518312.7 33837352.2 16471942 15738263.9 14266564.5 11329540.4 23568520.2 17233676.7 29695358.7 16228418 15856744.8 12309832.6 728072.8 17341430.2 14399693.3 17019781 19488691.1 20708984.9 13167581.3 37652963.5 4722055.2 17258773.7 13563440.6 11528240.7 21539458.8 30325306.1 35130446.8 19706577.9 18290998.1 16490806.7 12536789.2 13990343.8 13548074.2 10558696.2 25965470.4 32306449.4 16532459 21422769.3 33384144.2 20217585.8 16838849.5 19915975.3 19064104.1 19718919.7 12988038.4 16666140.2 15506196.6 16480428.4 19981803.2 21111998.2 21440929.9 14295526.4 16134962.3 15079004.9 16825510.4 37509488.8 2035303.7 19393806.4 20176520.3 30899480.3 17729716.7 16823360.2 11947803.9 14837268.3 17162160 13732853 24224661.6 2024169.7 17819486.7 31172322.2 10601615.9 16234039.8 23335744.4 20001343.6 9443712.4 21765743.3 7290726 4318220.3 9886271.1 10777914.9 6074009.5 15042236.5 23248516.3 13129639.3 2073783 11620301.5 21352863.1 21378502.2 24041747.3 22983194.1 14848423 16847166.6 21067259.8 24656665.5 12968291.9 4979665.9 20046295.8 22614868.9 13162149.4 18483272.4 24457151.4 17697758.7 15362305.7 10745122.2 24883919.9 13394200.1 23004817.1 24966589.7 30358538.8 16594963.8 12227656.2 15786089.5 25710386.2 19332763.8 29841897.4 15466694.7 20008335.9 17676939.6 20023533.7 14969404.8 18726118.6 14993724.1 36691493.2 30853439.1 22833690.7 13774393.5 2895335.1 1018010.4 20588628.7 13911479.1 15314387.8 9352178.3 17512399.4 19177533.2 13888701.2 19220755 18301135.7 22608684.4 10523632.7 13216321.9 16248078.5 15483491.7 5010849.3 15120419 37187253.5 15821109 13285093.2 28898844.3 18652085.5 19232181.7 15245271.9 24912215.3 12267538.9 10059465.9 8572712.1 21199359.7 7213409.5 33228630.2 28545990.1 16406390.7 33894863.5 18997100.8 20883684 25953868.8 3326290.2 27252561.9 12652650.7 26796807 13214365.9 24573491 18655984.4 14937081.4 19001016.3 15814289.1 13050592.5 19710500.4 19157669.2 619.5289_27.8 C05811 2-Octaprenyl-6-hydroxyphenol;3-Octaprenylcatechol M+H-2H2O Unique NA 619.5289 27.8 4 619.9827_69.2 0 0 0 0 0 482785.5 0 2225799.8 0 0 0 0 0 0 950682.1 0 0 0 0 0 0 0 0 0 0 0 0 0 1635071.8 0 3636155.9 0 3117263.6 2105785.5 0 0 0 427510.9 528217 0 0 0 650489 0 433945.6 509501.2 1793909.1 332219.5 1861163.1 0 0 0 0 0 0 0 2698481.6 1086849.4 0 0 0 2457197 0 0 1090197.5 499130.6 1608276 0 0 608061.6 0 0 3078927.5 552458.4 0 0 0 688177.3 0 0 0 1948175 372422.7 0 2843755.3 225282.1 1682126.8 2955430.1 0 0 238569.7 0 139342.3 0 0 0 0 0 0 0 0 0 0 0 504474.5 3529772.5 0 2866707.3 0 0 0 0 1787249.7 1881834.5 0 1614503.7 0 0 1112767.6 796534.9 0 0 0 0 919821.5 2579741.2 0 0 0 457391.8 496387.3 2519408.5 0 668522.5 906585.5 0 438704.8 0 542587.1 441990 0 0 0 0 0 0 0 241272.2 0 753685.2 0 0 0 0 0 0 411628.2 0 0 0 0 0 0 499703 2560943 508483 0 0 2794049.4 466270.9 1656098.5 559114.4 1675639 0 0 0 570572.5 0 0 0 3166253.2 0 0 515231.2 0 0 0 0 0 0 0 2047436.4 3416766.2 1623321.4 0 2886622.8 0 0 0 0 0 0 647547.2 0 771044.9 1492305.6 0 2679452 822975.7 0 3725448.4 1143295.4 454760.8 883262.8 0 809469.8 2721242.7 0 490100 1114475 0 618905.1 0 0 0 0 0 0 1176223.4 0 599699.6 0 3022570.9 1368311.1 0 939469.2 0 0 0 1029369 547133.8 567979.4 0 0 0 0 0 619.9827_69.2 - - - - - 619.9827 69.2 4 620.539_43.8 12805750.3 18483238.2 28664320.4 26163704 18382379.9 19208425.9 19898687.7 23702436.5 20229060.5 17766836.2 9185871.9 16313282.7 18655555.5 13247050.7 20268206.7 19617543.5 21628242.5 18722600 13042835.7 20001476.1 19340247.3 17691176.7 17994018 16014928.2 18045475.4 16998285.7 25385695.9 19343038.2 18055897.1 9869349.9 22141679.3 20512882 13428126.1 15104166.3 7971817.8 12840969.5 16259358.6 18750359.4 20633152.5 20183612.6 12765010.1 13323737.9 22827159.8 20121248.9 16629941.9 10249467.6 17582177.1 23935657.5 21375705.3 26972485.6 26941950.9 29401828.4 16168918.9 20444569.1 15695815.7 14980919.9 18448091.2 16539435 10512599 14298187.7 15450895.6 17910615.5 18481239 17098621.5 14770628.6 14425614.3 21403224.7 19267612.4 16862127.2 21309671.7 16337644.7 24183224.8 13391525.2 14702640.7 27578303 17964242.8 17893866.6 14988478.5 19819189.6 16039906.7 14889083.9 15789636.5 9999795.6 15048009.5 15382542.9 16239118.8 16222421.5 17174220.6 11391305.6 26234289.9 10081082.2 17103444.5 20399474 13264850 17167459.2 19789016.4 24058164.3 29241950.2 17905296.6 27163811.4 27461603.5 22700849.1 15037563.5 13763420.8 22351857.1 18674934.5 14973130.3 14583184.8 26846273.7 17918235.6 17224484.3 19007256.8 17014569.3 18662357 14102099.2 14580108.1 13020062.7 15123133.7 16842727.7 18466188.3 17674372.7 15550316.6 18876485 28469090.6 18207888 22664792.6 19928682.8 19649184.3 15882177.3 19932129.4 16198344 18359346.5 13454389.6 16229405.6 17318552.7 15204113.7 16438984.5 10475023.1 19141618.1 20913637.3 12205408.4 11261276.7 16257328.3 14088209.7 8411638 19214349.4 20651899.2 16777121.2 32209993.2 26365008 28331648.6 13552106.8 21958861.3 11920604.2 8208012.8 19913252.6 17494494.3 21287897.1 22358547.8 20027851.3 16786384.8 17914684.1 18792217.8 21368369.1 15530086.5 14961450.4 18895980.5 18827997 11490355.9 19602025.4 20706277.3 15535752.6 19134112.9 29222318.7 15125258.3 12857727.3 19355154.8 16754335 18491648.1 21476935.8 8599956.7 11677065.6 18736315.8 16279530.1 16770415.6 15204573.6 14492170.2 18364696.8 13689863.2 16458199.6 14716492.3 12621651.9 18454407.5 24275463.3 15064498.8 14874994 19559047.8 0 27425977 26231150.1 15809247.1 28598067 15636891.4 8292192.6 17864435.7 15332923 16271493.3 16303359 17591642 11552769.7 13771114.4 19860471.1 16454006.4 16180141.6 20871820.7 17261622.7 14636654.4 19702634.3 18109079.4 16606091.4 15544755.8 25490452.3 17886766.9 16541369.9 9686701.7 20938215.4 12970426.4 23657888.6 22773084.1 14228784.7 22614745.3 22176969.2 18269286.5 18029015.4 0 15495471.6 12912230.5 19200298.5 14616858.1 23085911.1 17567827 21417628.7 15236678.6 10985242.3 17326499.8 29920932.4 15228401.3 620.539_43.8 C18137;C18138 224455-Hexabromodiphenyl ether;BDE 153;224456-Hexabromodiphenyl ether;PBDE 154;BDE 154 M+H-H2O;M+H-H2O Multiple InChIKey=RZXIRSKYBISPGF-UHFFFAOYSA-N;InChIKey=VHNPZYZQKWIWOD-UHFFFAOYSA-N 620.539 43.8 4;4 620.593_52 13209614.1 5738742.5 14995184.9 13335345.8 10673692.8 14448832 15572138.8 16667521.8 12480818.2 10933827.5 14057036.3 11038884.5 17306487 12382544.3 14973779.4 16479637 12077959.5 12832502.8 15954223 18701815.5 13374204.2 12343172 11490988.3 13659175.1 12144430.8 0 9920605.7 8389994.6 17533577.6 12442600.5 10890661.5 13633741.8 13835836.7 13481198 12294210.9 12929933.5 13769587.8 12277315.4 14961714.2 11951150.9 12809970.8 15036666.1 15144365 11801872.1 11360338 11660036 15775891.7 11854376.5 6833327.7 9766333 0 0 15324914.4 8663326.7 9707366.1 14176882.7 10243434.8 12205784.9 13688062.5 12127920.1 14444947.7 14673038.2 14341352.4 12075289.2 14667480.1 13960343.2 12010623 11491447 13490379.1 17132718.2 12695228.7 20924283.1 11655330.1 13730128.2 11719902.6 11493756.4 14490613.3 14102955.6 15739264.8 12503319.2 12918023.4 13238659.7 15101460.5 11595788.4 11959676 14718924.7 11523730.5 12792052.4 11903303.9 14222825.1 12808676.7 12103245.5 11535344.8 12720688.6 16800999.3 18574463.4 11741656.4 9070997.7 14298829.1 5750592.2 6566611.7 9845129.4 18129873.4 13378537.1 11354464.8 12894306.9 12792776 13651169.5 18610167.3 14643587.5 13757463.7 16895303.3 13512784.4 13938845.3 12729873.2 10560683.1 13583173.4 12133358.8 12710442.3 11135783.7 12338287.7 12394114.2 12950066.8 7230740.8 11855042.7 14891816.1 16703086.1 11433236.1 11620542.7 18994478.3 12328106.3 11047730.6 12662523.1 13250966.9 11774747.5 12264863.6 15341021.2 0 12165048.9 13843512 11110606.8 11809476.1 14485843.7 13494686.1 13195275.6 15086782.8 9653285.3 17226944.9 0 4903994.4 11843290.7 8020573.1 14256391.5 12261098 16515112.4 11982715.8 11768897.8 11389489.9 10194550.6 15371721 11833158.5 12608641.5 13056062.3 12713646 14021275.5 15687614.4 16744759.4 12471977 16056125.4 11763104.6 12469651 13786447.9 12072168 11533677.2 12589577.1 12540295.4 13273059.9 19989336.9 15992709.2 13613139.7 13817972.1 12895154.3 12141265.2 12789587.3 12995000.1 12424144.7 13819090.7 10574705.8 11974279.3 13462811.2 12093379.9 12547855.6 15630273.5 10570805.6 12979353.7 12986690.9 13014765.1 0 5267994.9 0 8980294.9 8025656.3 14639072.8 13838470.3 12784372.2 12656095.9 11907196.2 14116242.4 11014496.7 12879878.4 23623159.5 15410016.1 13571096 12789421.8 16970839.2 12461309.9 12333260.2 15495742 14932530.4 11968930.3 12900618.3 11657812.7 10038415.1 8027801 13516076.7 16311152.5 13717397.5 13590745.2 16320428.8 15097069.7 14823107.1 14680659.2 13340766 15157671.6 0 11285438 13343821.5 12007215.7 12619003.3 12833874.4 12499287.2 11179347.6 10194293.3 13118818.5 9957961.8 0 13336414.7 620.593_52 - - - - - 620.593 52 4 620.7735_57.6 3026813.2 0 3834364.6 12652439.5 2603968.7 3602218.5 1461988.1 0 2641143.1 0 3425445.5 0 2463835.1 2317493.2 4535363.6 3386395.2 1797413.5 1096050.3 2539054 1446267.9 2131165.3 0 2108535.2 0 0 0 0 0 4276938.9 4783550.3 2043972.4 6559893.2 3688357.9 1934457.7 3568748.6 0 4940288.5 4729650.6 3244716.3 2731300.3 2929703.3 1789313.5 1859965.5 2024305.8 2105921.7 2465452.1 3092500.6 2823947.9 0 0 1481416.9 2333057.1 0 0 1491182.9 2502864.9 1493717.9 617637.6 4216567.3 2519431.4 1440936.8 5071303 4368812.2 1522214.8 2929070.9 5562905.3 2532642.4 3518671.4 3382351 4265095.4 1521731.5 1360890.1 3933443.1 2547397.8 0 0 3988801.6 5365619.3 2970684 4090595.5 3339039.1 3688718.5 5369470.3 2298102.3 3636736.2 1559870.9 1446989.7 1391136.7 1445861.7 1480881.8 4006187.9 3155290.2 503116.7 3998932 4214626.8 3474736.3 1946850.9 7463798.1 0 0 0 4045553.8 0 0 3376887.6 2761357 2286080.6 2876986.3 4278087.2 2580901.7 5527796.8 2244425.3 3550157.5 3377870.7 2710658.6 2181062.4 2609835.7 2003192.5 1465038 901713.6 1223421.1 1600940.9 2414611.6 4535359.1 2389587.6 1679925.2 11975335.7 2627011 1948833.8 1519836.9 2838886.5 614385.9 2910657.4 3652221.5 1867707.6 0 3299574.6 0 1921512.9 4744444.7 2686252 2126595.7 2782664.6 3092795.4 4596115.6 4405726 2570116 0 0 0 6237775.5 0 1398943.1 0 7108045.9 0 2705696.1 0 0 2866797.9 1119027.1 1714963.9 1890128.2 3523279.2 2458888.2 3612146.7 3072949.4 3743838.6 0 1423033.1 2040702.1 4388519.9 1305850.3 0 0 4668458.7 2512170.5 0 0 2358358.9 1679881.6 0 2800559.8 2614708 0 0 0 2379037.2 4470257.5 3907231.4 960981.3 3010307.9 628133.1 2866617.6 720060.2 0 7471968.7 0 0 14283229 3542595.4 2719312.4 0 0 0 2368099.4 2990476.7 1746223 0 3402881.4 3588059.2 3156358.1 2478282.3 0 2766716.6 2927660.8 3777275 0 2975385.7 2980352.7 2438517.3 2314129 0 1924902.5 1976702.3 3541750.3 1793003.6 2842734.9 2123469.1 2164202.2 2610567.5 0 2144312.1 2525982.6 0 1999399.8 2876301.3 2856909.2 2521773.7 2592628 2114543.8 2380234.9 2897466.8 4374949.1 0 0 2062197.5 620.7735_57.6 - - - - - 620.7735 57.6 4 620.9696_60.8 7070506.3 0 1898615.4 0 9299343.6 14290001.2 11721063 7226627 11108055.4 9602982 11099978.5 8271163.1 10252944.4 11569486.6 9691959.2 12269741 11917037.5 11683024.4 9878799.7 8610070.7 9646271.7 12186957.3 12779241.4 12892369.4 13875515.2 2023820.3 0 7008904.8 12214106.6 18960570.5 9557542 14328966 9459221.3 9916818.6 13845119.6 10117844.1 10418094.5 11051221.3 7891790.1 8655373.4 11035220.1 11870956.2 11858132.1 9727016.6 9127430.8 10665902.5 8248228.5 9665362.7 4072909.7 0 0 0 0 0 8893125.6 14739464.6 8817926.9 8402391.9 19225931.9 9013035.4 14441698.2 13465674.8 12151317.9 9049567.6 13238895.9 13135228.5 13119537.4 7993777.8 14302347.4 10475516.7 11274410.2 8088403.1 8888287.6 10021078.4 0 6258710.5 11152226.7 11296605.6 7611922.2 9238473.4 9120001.6 11179834.7 13628171.1 7961143 10494290.3 7251950.1 7992545 9198205.7 8774413.6 7219441.8 14280325.5 8758955.8 4724709.6 16421987.8 12807745.2 8567762.3 8483933 0 0 0 0 2987406.3 0 12040268.1 11202183.6 10221189.2 10056816.9 9452865 19401249.6 13768422.6 13981186.6 10237817.4 10076167.1 9386942.2 13971658.6 8834058.3 11264934.5 9355678 11168916 9761664.1 11268414.9 11384151 11571250.6 0 10101037.8 8879556.2 10998823 8799691.7 9455439.8 10220314.2 8075246.8 9001756.2 9044895.5 8628500.7 9294252.8 13851378.4 9489364.6 0 9788723.1 9401812 9449595.5 7999353.1 7842919.2 8748658 9527197.5 17062362.2 3632091.4 2180356.3 0 0 9183591.6 0 11972273.6 9456735.8 15242743 16880343.6 13843830.5 7996771.8 7067270.4 15241293.7 13695093 9868961.8 11681925.1 10238451 15492088.1 12206343.4 9208656.8 8246383.4 9799409.9 13018459.9 9670809.3 9541766.1 10393096.8 1649555.4 0 10521199.7 9226600.2 9936631.6 9364799.4 10172518.4 11304373.7 8806880.4 9377180 9272311.9 8523653 9096629 9117970.5 7915068.3 9482913.8 10804264.1 8926674.8 8581433.8 8410141 7450440 10706793 10691309.3 3493875 2686715 0 0 0 0 9802837.2 17962239.7 9341952.4 9468665.8 12774859.3 9879475.6 9724243.8 11266917.4 8509362.3 15080474 9032002.2 9812475.2 8905748.6 13833654 8296078.3 9033467.4 7352486.5 10368611.3 9957257.2 11413561.4 0 0 8773363.3 6309559.4 16845559.1 10145812.1 7905106.6 10153318.3 8879511.2 2633547.7 8203535 8566661.4 0 7416382.4 9751556.1 7795084.7 13430358.4 11661261.4 9551623.1 14202406.6 8462178.1 0 0 0 8259636.8 620.9696_60.8 - - - - - 620.9696 60.8 4 621.1381_61.3 0 0 0 0 0 189190.3 2064279.7 1261883 3880664.8 0 2081643.8 935715.8 939392.6 766972 2026380.3 1677680.1 0 0 0 845577.6 0 926297.7 1580488.3 1730146.1 0 0 3141012.3 962324.5 1662280.6 0 4646752.2 0 0 927517 0 1544406.7 0 0 1829838.5 0 0 337479.7 0 0 0 769849.6 0 0 0 0 0 0 0 0 0 0 521520.3 0 1456563.3 1379243.2 0 2238635.6 1597581.2 2232183.3 2934860.2 0 0 2009096.5 0 379405.3 0 0 0 2988801.9 0 0 897549.2 1081637.1 0 0 0 2467807.8 0 922989.1 1017908 828974.8 0 721636.1 0 1637249.2 2073601.5 0 0 0 0 976728.3 0 0 0 0 0 0 0 2542138 0 1375816.5 295321.4 0 0 0 1124865.2 1513138.7 4157581.8 637979.7 0 2035381.3 0 1930595.5 1574906.6 0 1202315.9 3282521.1 0 0 0 0 0 1241096.6 1669648.3 1370617.8 1723407.2 0 0 0 0 1818267.1 2076455.8 0 1035926.1 1160239.3 837060.4 0 928399.1 0 841942.4 1477002.7 0 0 0 0 0 0 1262008.1 1273990.9 1394155.6 1564934.1 0 1221376.8 0 0 0 0 1275330.1 0 0 0 0 0 1636738.6 1380467.1 1115964.6 895521.7 1260976.1 0 0 1162021.5 0 1540620.5 714670.5 0 0 0 1014528.7 0 991803.9 2890365.5 1421633 0 1257758.4 0 0 1292587.4 0 6057183.7 3536694.3 1046897.3 0 0 0 0 0 0 0 3840696.5 2114260 2127722.2 2493929.2 1157270.4 1548098.3 1654569.1 0 1739367.7 0 1240255.9 2182031.8 2331073.2 631276.7 1511885.8 0 616141.1 0 377073.9 0 0 347210.2 590344.6 566517.4 2314551.5 1826320.2 0 0 0 419344.4 371279.2 0 0 0 2375667.7 0 0 1005958.2 3004713.2 644188.9 0 0 0 0 621.1381_61.3 C03492;C08115;C11153 D-4-Phosphopantothenate;(R)-4-Phosphopantothenate;Cefpodoxime proxetil;Teniposide;VM-26 2M+Na;M+ACN+Na;M+H-2H2O Multiple InChIKey=XHFVGHPGDLDEQO-UHFFFAOYSA-N;NA;InChIKey=NRUKOCRGYNPUPR-PSZSYXFXSA-N 621.1381 61.3 4;4;4 621.3087_27 34728284 35929673.3 14054344.5 14428897.3 66301991.4 57480594.2 41770283.4 65037189.9 69660021.1 81115410.8 49245406 56238283.8 59945045.5 57954610.3 54045283.1 61999499.4 68105825.3 86895456.3 49510227.2 84517147 82936455.9 71117103.1 56612326 52920265.4 82436355.8 15410229.4 16084444.4 87993628.7 47272965.6 55314422.1 71579068.3 62681263.7 65217587.5 66416160.7 40076638.3 64585447.3 75451589.7 36909109.7 32535847.1 57939758.5 33088587.6 29541630.4 50109751.9 51675357 51527039.4 39390591.4 42085548.8 28078566.7 17965340.7 18289646.5 29784956.4 40826745.4 22774029.4 22733933 66914144.8 58658717.2 82518832.9 75771661.3 43545820.7 64223026.9 57948039 74069567.9 46658979.1 62261710.1 46740543.2 91591885.1 25834877.5 56273281.5 44927179 71235384.7 68644854.7 96109937 41696181.6 42589954.9 20779706.6 20022662.2 57411147.1 25104374.6 76528014.1 67490085.7 57444628.4 52225783.8 63806067.4 46969176.6 40332421 17028192.4 48384908.2 36492422.8 59457337.6 67434305.5 36470600.8 68165000.9 63543596.4 29658697.9 39267361.6 57231185.5 75814006.1 16145140.5 15017408 43091915.1 27390910 22219822.4 23449906 34746883.8 75253646.7 77576466.2 69886559.9 44367128.3 47768133 76162493.6 26496595.9 85265168.8 30806974.1 77314176.7 56351893.4 21137318.1 48099660.7 53450832.5 45570506.6 48910484 44709497.2 58346081.3 30862679.7 15827333.1 52167772.3 62100717.5 71846112 55016091 37279730.6 68447555.9 41071996.1 64998411.9 52568891.1 60456630.6 58020151.9 69229252.7 58450393.4 3774757 57223683.9 60967894.4 72080744.1 18405641.6 50813901.7 49448381.2 62518725.4 50282858.1 14136129.9 13015733.8 44316963.4 28827234.3 2701508.3 14136956.3 62150436 48935716.3 44149219 54359765.8 55449007.8 72285041.9 46855440.7 49941075.7 47455312 48177466.8 46248202.1 90818640.2 57734852.3 81940419.8 66569564 51015433 50621323 76384980.4 74083272.5 44356983 26047173.8 14623995.5 27275638.2 48408169.6 96756247.5 36471831.2 64894730.7 43753097.3 58465108.5 58347099.5 64326242.6 67086550.8 79380714.3 48767255.2 59926603.5 66079827.8 34554757.6 44509444.5 30721089.6 69404305.7 70118194.1 72457329.3 58408008.2 23718315.9 23830726.2 27089284.1 42964024.6 57603896.2 14294868.3 18372149.6 50186397.1 72368119.2 46538732 59504600.7 67951803 77456377.9 43525493 47561883.8 55552850.6 29692552.7 50167548.1 49596057.3 55000343.1 51866864.4 60424758 45459197.7 36925422.6 41331591.8 95425961.1 38141977.5 9416626.6 12378146.7 69081189.2 56171627.3 60315961.7 42612198.7 62953189.8 51176737.4 45741593.8 91101312.6 44018873.3 61097794.7 0 54078304.7 41479647.6 83270733.3 55996395.8 64994504.7 29101627 28058137 74409385.3 15754545.7 15811613 37011141.6 55676626.7 621.3087_27 C02725;C16608 N3-Acetylneomycin;Demethylcitalopram M+H-2H2O;2M+H Multiple NA;InChIKey=PTJADDMMFYXMMG-UHFFFAOYSA-N 621.3087 27 4;4 621.5441_28.8 5370433.4 2885118.2 0 0 6632834.8 3669175.8 3999707.3 11427419.3 4650833 6074552.7 1946179.9 3484586.7 6649551.6 2863373.9 6331877.5 7079328.4 4851690.5 5032992.3 4139383.4 4557355.3 4569428 3654427.2 2551147.9 4227429.8 4403862.2 0 1764397.9 3109761.1 2793653.7 1327430.3 5753022.7 4697974.3 2412985.2 3783532.1 0 2836214 4535245.9 6021929.6 6900719.2 6302786.2 2847717.9 2909269.6 5450729.3 5552076 5284839.9 0 6851753 5419898.4 0 401820.6 3716002.2 0 0 0 4044512.8 3838028.1 5034617.7 4622518 2794985.2 3804758.8 2825946.7 4024287.7 1544456.7 4423182.7 3095323.9 0 3725652.1 3380082.1 3385814.9 4629822.7 5722492.3 5836010.6 2952188 2331437.1 7029700 0 4219185.1 2472984.5 7401628 3547100.5 2499709.1 2298673.9 0 2717189.5 6515974 3404687.4 3113588 3337419.7 4321118.5 5113662.4 0 4067602.9 2060434.3 3047364.3 5494544.9 6183465.5 6173964.7 0 12649421.6 0 0 0 0 3203944.2 6504446.8 5482936.1 0 5427836.1 5766204.2 2241200.4 1852556.9 6164906.1 3141762.2 3107316.3 941904.9 2100609.5 703303.6 0 4763115.1 3785882.5 5160744.4 5144412.1 3383248.2 0 748059.5 7916207.2 0 5223621.6 4371801.2 6064588.4 3662811.3 0 0 3870631.7 3848861 5620569.2 2515318.3 0 2218862.2 6272602.4 2536999.2 3313426.1 5670644.2 4464896.9 4562176.4 3398766.7 0 0 0 0 0 0 5764692.7 2410584.1 690067.2 3920028.1 5492366.3 6970341.6 6813462.9 5538813.4 5263535.4 3217897.6 5687343.9 6833355.1 3346405.2 11837069.2 4960427.4 3835152 5805489.2 4324098.6 3625374.6 4645209.1 4020847.1 0 0 3720415.8 7133452.4 6015747 7251785.9 2997739.1 4927442.7 3191690.4 5029311 4587197.1 5828391.3 4423587.5 4176342.9 5147819.1 3167700.4 4198968.2 2741966.5 4749651.9 7473745.3 7511487.5 5724060.6 3991614.3 0 0 1727066.2 2654178.5 0 0 4419443.1 0 1186763.4 3458870.7 4225668.6 3452450.3 0 5551150.6 3412372.7 4999240.7 0 2550236.8 5867982.8 2298437.9 0 5193311.5 5288425.9 4600503.6 0 4661060.4 0 0 0 5313125.3 0 5099490.1 8665138.3 5420935.7 7103973 6260901.5 3742989.7 5812556.9 0 4124339.9 3061663.8 5401377.8 4364574.4 5408281.5 5249089.4 1952543.8 4182922.2 0 0 1774495.9 3426343.9 621.5441_28.8 - - - - - 621.5441 28.8 4 621.9826_69.7 3793796.4 0 0 0 3709163.9 457455 0 0 2375200 225729.3 293647.1 0 0 0 588379.2 277467.5 0 0 435168.5 981601.5 0 791778.6 0 0 325500.5 0 0 0 546446.3 0 0 1157241.1 0 0 0 0 0 0 458000.2 0 0 447476.8 853873.4 305802.4 0 813609.6 0 0 0 0 0 0 0 0 0 0 833924.3 374886.4 0 153144.3 0 3621418.9 2306024 0 1146206.9 0 0 0 186738.1 66974.5 0 1297610 225834.7 604051.1 0 0 1677083.8 681576.4 0 1654211.3 0 0 0 0 2396785.4 0 0 227562.1 2548929.8 0 0 0 204298.8 259773.8 0 35132.7 0 0 0 0 0 0 0 0 0 1090121.3 0 982103.3 0 426068.1 0 784318.8 0 0 0 0 0 3765113.4 0 297026.7 0 478876.6 0 0 1980803.3 77962.5 1640498.8 137757 0 152789.3 103201.8 0 2916927.3 206332.6 2451608.3 0 0 0 324137 0 0 96964.6 82629.9 0 0 1540104.5 0 0 0 2214496.9 0 0 0 0 0 0 65051.6 0 1520728.7 0 0 78350.3 0 0 0 0 182779.6 761263 406938.3 482384.4 353387.8 2134026.4 0 0 0 0 3912693.6 0 0 0 325676 0 479090.6 0 0 1002775.9 0 0 0 55437.8 2703632.6 0 0 1302797.5 0 0 0 0 0 0 0 0 0 2761659.6 0 41276.1 113463.6 558953 1876489 0 0 519021.4 0 21932.2 2542838.9 0 598258 0 85467.1 1744688.4 0 2358089.9 0 0 0 0 0 1338396.5 2347224.2 221770.8 0 0 306701.2 218126 0 0 0 2251717.8 0 918925.6 794057.9 0 0 0 0 0 0 621.9826_69.7 - - - - - 621.9826 69.7 4 622.3114_25.5 9438380.1 9071162.8 9534426.1 2373379.5 16182058.9 13040537.2 9613729.6 14279417.3 16368868.4 18294468.5 11433892.3 12220625 14057038.1 13388907 12724216.7 14646493.3 15980281.3 20894880.1 11215330.5 20021445 20155718 17933195.7 13157427.4 13551870.3 21045475.9 6140954.8 3799670.9 21014654.2 11445281.2 12765407.4 20622315.7 14989530.9 15851661 16732504 8902301.1 14563249.8 17282960.5 7905769.9 7399252.2 12956416.7 5836556.5 5196609.4 9298627.9 9752684.3 9508844.4 6557559.9 9444942.6 5698691.5 2853726.4 3810872 6305718 9358658.5 5528145.2 4800788.8 15751899.9 14204231.9 19554003.6 17523524.2 9568334.3 17739333.9 13949764.5 16513770 11074208 12544215.8 10507583.6 21472290.9 5783559.9 13053149.7 9805740.9 16173376.6 15228461.5 21364013.8 8965709.6 10453006.1 2384105.9 4256637.3 13374927 5700980.7 17317532.3 14054845.2 13633898.7 12361916.1 18291088.7 10617255.8 6181986.5 4957298.3 10147776 8709419.9 19253370.8 18732174.1 9703651.4 14617361.1 19113744 6749209.6 9989234.7 13089941.7 17971343.2 5888166 3181834.5 10638975.6 5376051.9 3346765.1 5926185.2 8275587.4 20850607.2 17701083.3 20528923.8 11258134.4 13108010.8 17719558.1 5979590.4 20479695.9 6662601.7 19227692 13405103 5120471.4 11971903.3 13112654.3 8518951.6 13216668.4 12418270.3 14829641.3 6412365.9 5104937.7 12960613.1 12512527.1 20197581.6 12653477.8 8539747.2 17397015.5 10167437.3 15623274.6 11861205.4 14749207.4 15189064.4 15285920.3 13409685.2 0 10632873.8 13047829.6 18447328.3 2714938.8 10490299.2 10777387.2 13147034.9 10621577.6 1325764.2 4652751.3 9190505.9 6931421.4 2475647.6 6757264.6 14650069.9 12009119.9 13140624.9 13351022.2 15202431.2 17553358.3 12246846.7 13621685.1 12145307.3 14288138.9 11640729.2 22471434.6 13425064.5 21940059.7 22230195.3 12673534 13198700.7 18440922.7 18652520.2 10176435.7 7418877.8 2656591.3 5664408.5 10263373.7 26482110.9 7111421.7 13662943.8 9656111.3 13080679.8 10969950.3 15167926.8 13442355.3 15175482 8589986.2 11095021.2 12949226 7016663.5 8569984.6 8855444.6 15815034.1 12334508 14643123.7 9813317.4 5060870 5242396.7 6008648.2 8774249.5 12368021.9 3486101.4 13020387.8 10526218.5 14740877 10539904.1 15267127.6 15576885.4 17111361.4 6350736.1 11926069.3 13007372.7 6235096.3 13351755.8 11154638.1 11717270.4 11428081.2 11751366.9 8558551 9868485.5 9678137.6 21046580.5 8630109 0 0 18218996 12686430.4 17337551.6 10199518.9 17430324.9 11556684.1 9481937.9 25053514 5588539 13547911.9 508658.2 10757185.9 8137550.6 21802890 12151807.1 18194761.4 6645705.6 6843209.8 16595578.7 5002107.4 3344263 8375742.3 13275458.4 622.3114_25.5 C02334 Z-Arg-Arg-NHMec;Benzyloxycarbonylarginyl-arginine 4-methylcoumarin-7-ylamide M+H Unique NA 622.3114 25.5 2 622.4028_64.6 7420770.3 14526530.6 12318959.8 11544480.4 9660781.8 12383377.3 11661145.8 13846360.4 9706252.5 9714587.1 27177723.1 8129154.4 12611783.5 11248636.7 12308154.5 10658425.7 12276793.3 11725518.3 7468365.2 14024213.7 11912191 12422452 10237880.4 18749156.1 10963326.8 12309770.7 9470794.2 23593735.7 14280557.9 20755441.4 13137781.3 13698898.7 18159353 8167592 10823194 15655126 14476963.7 11193747.6 11179207.9 12426934.3 8954825.4 8824655.4 12794568 10041968.1 10347665.2 9439547.7 12755467.7 15116772.4 11756025.8 11142516.5 14374519.5 17179734.5 9170939.7 9783123.6 12624780.1 11328741.4 11312144.1 12561197.3 31999170.2 14930285.9 14399912.5 10115768.8 12432681.7 10874300 13242092.9 10891057.6 11908371.1 9071165.3 11321998.4 12003739.6 10085761.6 12339918 13371419.5 11359712.4 12318734.2 12344176.9 10713404.6 8914005 14858315 12875481.2 16201976.8 11810021.5 9845746.7 9448456.8 9215701.9 15390436.1 11320110.8 6551755.3 16639623.7 8553136.7 10761538.6 16212765 10183681.6 9685247.7 11605364.5 15216280.9 13245522.9 11215039.9 11204857 15587071.2 17087034.2 12459960.5 10415121.7 10752512.9 12656642.1 11235042.1 11030888.3 14167653.5 10685286.8 14467756.9 13000770.8 13431803.4 10602663.5 12770559.8 11511341.7 7729902.4 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Salidroside;p-Hydroxyphenethyl alcohol 1-O-beta-D-glucoside;Tyrosol glucoside;Deserpidine;GW 3965 2M+Na;M+2Na-H;M+ACN+H Multiple NA;InChIKey=CVBMAZKKCSYWQR-WCGOZPBSSA-N;NA 623.2305 78.1 4;4;4 623.3159_25.2 2135491.4 2860319.2 4144217.7 5538534.5 3354040.3 2148880.6 1983231 2576974 3217099.5 4326695.7 2968946.1 2908970.8 2859827 2279747.5 2602608.9 3033689.5 3181199.2 4715918.2 1909934 4178794.5 5237274.8 3286806.3 2770689 3541068 5047353.2 4102319.5 0 5281935.8 2218369.6 3110468.9 3485485.4 2996031.4 2479924.1 4468313.6 1308936.5 2969378.5 3594270 1472764.4 1409070.3 2696416.9 962642 618461.7 1917728.8 2240772.5 2208955.4 904553.7 1176788.6 1094154.5 3304697.5 3231271.8 6113514.9 3246388.4 0 0 2725021.9 3243552.3 3188863 3054786 2182311.8 4097094.9 3371937.6 4239443.4 2942533 2879748.8 3472548.7 5195064.7 779042.1 2240215.2 2013787.7 3892019.7 3658955.3 6301260.5 2112932.2 1723690.7 0 0 2918390.4 3217576.7 4269328.4 2876256.5 3658078.9 2311904.4 4528394.3 2123821.9 548925.1 275560.5 2277539.8 1835748.9 2985415.8 3738147.4 1295145.4 3284572.6 4113397.2 550306.4 1988756.4 2817426.9 3862773.7 0 0 1782191.7 3082333.3 0 0 2205160.1 4022668.5 6540337.5 3939908.6 1397502.8 2581901.1 3006607 807144.1 3903792.7 1362414.1 6097877.4 2205731.4 829636.2 2751240.5 2475302.3 1554119.5 1799627.6 1865898.8 2382597.7 1241485.7 0 2785766 3145983.5 4096598.7 2241909.3 1544918 3452715.7 2832538.3 2444825.3 3076590.1 2665286.3 2844564.3 4264940.1 2511965.5 0 2504073.7 3402084.1 3728691.6 667782.5 2432260.4 2406078.7 2952692.6 2664067.2 0 0 956732.9 7945430 1845871.5 0 3130567.9 2242271.2 1686175.7 3175657.3 2552743 3181406.1 1951089.9 2488574.7 2803255.3 2549260.2 1351172.2 4792828.1 2709934 3198546.6 3818778.8 2959149.2 3285331.1 3839452.8 4563489.1 1657735.5 1721723.3 0 0 2397886.5 5859956.6 1276606.9 3130552.9 2688875.8 2570052.4 2182796.7 3308329.1 3078098.5 4305741.1 2796404.8 2448036.8 2954148.2 2100046 2189640.8 1394461.8 4086390 2394780.4 3523586.7 2342422 451810.7 0 0 2968769.7 3595304.5 0 0 1754382.1 2902709.5 1837878.1 2366234.1 3822931.5 3951945.1 1198131.7 2677710.4 3277790.4 4462558.8 2078104.2 1771834.4 1918196.8 2181463.4 2787964.9 1354117.7 1300107.3 1571857.8 3600437.3 1687354.2 0 0 2906406.1 3294559.3 6318919 1680057.3 3334659 1915704.2 3769391.1 5266022 972901.7 3154317.3 0 1818953 1999619.7 4581693.8 2275917.6 3264040.9 1335149.4 1924335.5 4077596.9 4889247.9 0 5139430.9 3037581.9 623.3159_25.2 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 623.3159 25.2 3;3;3;3;3;3 623.4127_39.6 6303623.8 767263.7 380534.4 1838717.9 992147.9 3437372.6 1776955.9 1268534.9 1866811.6 1639275.3 2121893.6 1599518.1 1493773.9 1184029.5 2964363.9 788226.2 1687852.8 1712698.3 2051821.4 1603674.6 1320374.2 2373240.6 1834692.2 813286.6 1302572.8 1102966.9 1225265.7 5239762.8 1068020.2 2552068 1773412.1 2570987.3 964289.6 2867593.4 3849695.4 4142156.4 1734690.8 1349672.4 2482266.8 3085507 3394293.1 1635429.4 1216224.5 2506033 1202943.5 2580410 5070995.2 2352954.6 783762.4 278251.5 1625349.1 1920571.2 1085975.1 3813640.1 2356102.4 1411612 1328031 4320184.5 873276.2 1645889.6 2595739.4 1312438.2 2150295.4 0 1877632 575263 1782868.9 415400.5 537022 779939.7 2245486.5 1666210.3 888528.8 4504095.2 2957789.8 3787154 951460.4 3731399.8 1499812.5 0 2881543.5 1602546.3 2819240.6 6180204 1159533.7 2617219.6 1900248.1 1359189.6 580878 2989845.1 1408310.7 1741926.7 540270.9 855568.4 608203.4 1687029.8 0 2949856.5 3825355.2 1666748.1 605731.2 0 3504241.3 2093421.3 0 2482728.9 1210364.1 206915.9 639811.2 1344208.4 3447305.5 1895819 2288817.8 1425541.4 879050.9 2466182.3 2220096.2 1198713.6 2020385.6 1569974.3 1433623.2 1451701.1 2771444.8 409113.3 5010571 1570217.3 2291495 2568080 3355345.5 2554050.2 747493.4 4276898.8 2336577.6 2433631.2 0 0 1226432.2 0 2821989.4 3783537.7 1702760.3 3371010.1 1610370.8 1482324.9 1303905 2015394.6 1665830.5 1947939.4 2652448.6 1687877.4 2482373.6 1301846.8 2037982.5 830907 1186771.9 1489606.4 1777891.3 1203609.5 3251082.8 1372103 2772413 6826807.8 2163288.8 698947.7 1895573 2920309.9 1306897.8 515289.7 1672412 876560.3 1514786.9 3425337.3 2820483.8 2309813.4 1553979 1310048.2 1202863 5188885.4 1817076.7 2230552.5 5756632.9 2162766.2 4314416.5 1249809.9 1741047.5 1210019.8 1867600.2 239449.2 1365723.9 2226934.4 1678577.1 1104619.9 2300033.8 2381603.1 1981784.2 2742047.6 1692358.7 2022101.6 2701156.4 3052367.1 4788430 1663360.1 1268005.8 0 1694669.7 2558276.4 1043571.7 2410417.4 4397373.5 1179127.2 0 1692196.1 3316834.6 752982.8 1117327.6 812237.5 3234706.1 1327814.1 740214.5 2694802.8 1953590.5 1477750.6 1389769.7 1195560.5 0 470309.1 1803788.2 2660211.8 964196.5 4940499.5 2563096.6 4724006 1101354 1495753.3 243916.6 2481637 1711722.3 2050558.5 2113767.6 3184496 1060491 2714699.3 1933353.1 892660.8 973970.5 5153905.1 1863222 623.4127_39.6 C08585;C08596;C08606;C08614;C13431;C13433;C15932;C16274;C16284;C17024 Capsorubin;Fucoxanthin;Neoxanthin;all-trans-Neoxanthin;Violaxanthin;all-trans-Violaxanthin;9-cis-Neoxanthin;9-cis-Violaxanthin;4-Hydroxymyxol;(2S2S)-Oscillol;Nostoxanthin;Mosesin 4 M+Na;M+H-2H2O;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+Na;M+H-H2O Multiple InChIKey=GVOIABOMXKDDGU-YUURSNASSA-N;InChIKey=SJWWTRQNNRNTPU-BWRPRJLXSA-N;InChIKey=PGYAYSRVSAJXTE-CLONMANBSA-N;InChIKey=SZCBXWMUOPQSOX-LOIAFDEVSA-N;NA;NA;NA;NA;NA;NA 623.4127 39.6 4;4;4;4;4;4;4;4;4;4 623.5037_27.6 1683728.2 0 562234.4 0 619559.9 0 0 6403086.6 0 0 0 1035968.1 1506948.2 0 0 5334220.3 6535050.3 0 0 4986913.6 0 0 0 0 0 0 0 0 0 0 6409500.6 6015575.9 0 0 0 1618645.4 0 0 0 3609275 0 0 0 6414505.3 0 4257666.9 13281146.8 2084837.4 0 0 0 0 0 0 5205254.1 0 0 0 0 0 0 0 0 0 0 0 0 2282507.7 0 0 0 0 0 0 0 0 0 0 4519012.3 0 0 0 0 2419515.4 1998696.3 4015763.3 0 3669037.5 0 3124402 0 0 6402936.1 0 10278019.9 0 0 147504.1 0 0 5561842.4 0 0 0 0 0 1129724.5 1721467.3 463467.5 9178546.4 0 0 0 658836.5 0 1232151.8 4610273.9 0 0 0 0 0 0 0 5034529.8 8623174.8 0 0 0 4711981.6 583626 0 0 0 0 0 6307652.1 0 0 0 4849662.3 2725054.1 2165972.8 4759774 4318403.9 4410902.6 0 0 0 0 0 19769491.7 0 0 0 0 0 2639269.9 2742774.4 2143744.6 0 2517931.2 0 0 0 0 0 2424958.6 0 0 0 0 0 5237643.2 0 5901005.2 0 0 4847281.6 1481254.3 0 0 2118483.8 0 5909661.7 0 3705176.6 0 6533149.5 2340835.9 3068919.8 2696085.1 0 3616182.1 3924055.4 2573702 0 0 2194339.4 0 0 0 2009329.5 0 4294349.6 0 0 3301150.7 1856835.7 0 1668549.5 0 0 0 3739708.1 2629275.1 10882.6 3349171.2 127411.7 0 3544470.6 3203581.2 0 0 0 0 0 6874416.3 7654590.9 0 1896369.4 0 3766545 5863717.2 0 5289819.4 0 2204263 0 5083220.6 2175959.2 0 3180102.5 0 0 3574214.4 11033783.4 623.5037_27.6 - - - - - 623.5037 27.6 4 623.9458_66.7 0 1176980.2 0 11859212.4 2779514.3 3087436.9 2798334.3 0 3843474.9 3534489.8 3732688.8 3280846.7 3104583.1 3667736.3 2111709.1 3093766.7 2157434 2468690.8 2226058.3 3277802.3 3422307.7 2485595 0 3265360.8 2202067.1 1347881.5 0 2965117.9 2847819.4 0 2743914.5 0 1988102.3 2805500.9 2796531.3 0 1268605.8 2549513.5 3526767.6 1646595.1 2089836.6 3782533.5 0 4186349.8 3462304.1 2909029.7 0 3232788.9 1036855.1 0 1023958.8 512361.6 4755763.9 0 1317153.6 0 3467672.8 2688801.2 4928613.4 3838624.5 0 3894950 2291835.5 3281315.6 4177523.2 5207856.6 0 2632917.3 3637177.7 2104322.5 3995818.7 2515615.9 4210653.2 0 3411863.1 1203777.5 4242342.7 1970834.8 0 2245063.4 0 5292687.2 5634113.3 1400465.9 4251720.3 0 2848687.7 59363 3114089.2 1683744.5 3059266.4 2521524.7 0 2886658 4678347.2 1814371.9 0 1557196.8 0 3911.7 2810048.3 1419806.1 0 4020559.3 3725762.1 1856596.8 0 1751862.9 0 5137859.9 4934609.7 2952727.7 3216443.9 0 4329159.6 2323849.8 377753.1 3679133.7 0 831957.8 4188378.1 0 0 0 4383202.8 1718843.7 0 689140.8 3450552.3 3348716.3 0 3105078.5 2359786 1114192.7 0 0 349166.4 0 3504615.4 0 1669276 2966996.1 1843380.5 1988721.9 4017733.9 5781795.2 925580.9 2996151.2 958998.8 21907.8 5359357.5 0 3877218.7 2364500 4959106.6 0 1779969.4 4396396.9 329996.1 2139579.4 2285120 618989.5 0 2621492.6 5442474.4 2077134 4676422.8 0 3363597.5 2676434.9 1251535.7 638070.5 4783369.5 0 0 0 1436771.5 3646253.4 5001385.2 1542275.7 3152681.3 4005366.2 0 753569.3 2068921.7 2322270 2510039.1 0 5201862 1618197.8 3281289.3 2392259.1 1889518.8 0 0 3046565.2 0 0 2012085 1684725.2 4603203 3870771.6 2967491.1 3362570.1 4123190.5 2477835.3 4299486.5 3374236.2 3107100.9 0 3100400.1 1927281.2 4740899.1 0 94460.4 3987220.7 0 5137195.3 0 4760530.4 1507965.9 5913968 0 318652.2 2836668 1360314.5 4986404 2079551.6 2247388.4 2133691.5 3662431 1705478.1 2585157.9 0 0 0 426072.9 1983176.4 1319324.5 4074153.2 2190763.5 0 329600.8 278474.9 0 0 0 623.9458_66.7 - - - - - 623.9458 66.7 4 624.0059_46.9 0 0 0 0 0 0 0 1843715.5 1748766 0 0 0 0 2274949.7 0 0 2073636.9 2600570.1 2051832.9 1723456.1 0 5313495.3 0 1942671.8 2252715.3 1368612.3 0 1562134 1908756.3 0 1784295.7 1769667.5 0 0 4379661.2 0 1683823.4 0 2301631.8 0 0 0 0 2309746.3 0 1880672.7 1576658.2 1969583.2 1471678.5 1561492.2 0 0 0 0 2437556.4 1842712 0 0 1759507.9 2951417.9 0 0 1994916.2 1786551.1 2339707 0 0 1757963.6 2652332.6 2474358.6 3044968.3 1637840.3 1585434.6 1839957.4 0 0 0 1687279.2 1538078.9 3336422.1 0 1853347.5 1948591.3 1417317.8 2570387.3 800189.4 1713061.6 0 2735356.1 1978500.6 4744281.5 0 2982138.7 1845895.9 0 0 0 1053966.1 1376764.6 571230.7 0 0 911319.3 0 0 1589114.8 0 1883344.7 1585208.6 0 6055089.2 0 3108171.7 2391294.8 0 0 1909645.6 2462213.9 1820926.7 2353337.5 1973922.7 1565490 1776724.7 1627241 2017962.6 0 2971862.5 1630581 1665414.3 0 1838707 3041745.8 2621848.3 0 1291379.9 0 1965489.7 0 1829285.1 1450931.2 1587963.9 2141836.3 1845451.9 1881642.5 0 0 0 0 0 0 745256.1 1056282.7 0 1424560.3 0 3114689.1 2488932.7 1846483 1468511.9 1072176.6 2380396.8 2299609.2 1193396.5 2399078.9 2046189.8 2021789.3 1625610.5 1678404.3 0 3484191.3 2105176.9 1794561.6 2191707.3 1258532 0 1852803.2 1336301.3 2258569 0 2680823.7 998972 0 2552281.4 2157862.2 3327998.9 2322049.2 1869545.3 5572777.3 1632391.5 2316025.4 2147749.4 1583584.8 0 2951617 1764237 2390733.5 2191859.7 2371528.1 0 0 1272668.3 852864.7 4912276.2 0 2355892.7 0 0 0 1291162.8 0 0 0 2393106.6 3130312.3 2281545.3 0 0 0 0 1337248.3 1673888.7 0 2041666.3 3285555.3 1880465.2 2294692.1 1982776.9 0 0 0 0 2293788.1 0 2155279.5 0 1510610.7 0 2489088.5 0 1526610 1572666.3 0 1672330.5 1421623.2 1509078.2 2275019.5 0 624.0059_46.9 - - - - - 624.0059 46.9 4 624.5397_56.7 6004056.5 23312169.5 18186450.4 19642038.2 8709207.6 10884390.9 8749570.4 8346249.4 9756246.7 9943646.3 9091873.2 7786225.2 6927298.1 9527585.1 8942618.7 7948716.9 10120988.1 10713602.2 8584227.4 8897553.4 9803992.6 14882374.6 8424059.5 9360131.4 11140104.9 20828222.3 20100519.7 15130941.1 10592365.6 11771076.5 9377487.7 10296360.5 10694536.9 8877423.7 11087068.5 8627794.7 20999716.4 9585248.4 9394178.6 8515746 6120113.8 9978615.6 9155708.4 8547597 6532476.1 8613879 7347738.9 9435157.6 20280401.8 18316728.7 21293818.2 25865200.8 21001631.8 21818706.5 8052008.9 10053309.7 8559073.8 8991531.1 13193673.5 8209142.2 10504021.3 8593285.5 11177096.3 8100648 9091586.4 12447373.7 11229990.1 8358068.2 9153560.8 9049730.5 7878266.3 11699710.7 8088968.8 7676820.3 20773752.6 20526753.7 7731249.9 7983402.6 8457655 9356361.9 8985065 10908226.3 10288960.5 8158652.3 8374373.5 9069602 8285380.8 8290780.2 9395221.8 12943659.8 9506838.7 9005725.5 14563393.3 9612190.7 9643282.7 8073821.3 10703057.7 17850197.3 17375110.7 21753777 20551685.1 18536567.5 19284643.4 10393184.7 9556121.3 7940322.5 8788413 8815774.2 10990746.6 10024799.7 8992467 8671681.5 9316444.7 9561267 10239644.4 8775788.9 8701297.2 8437894.5 9971096 9532480.2 8977432.3 8573159.7 10456513.5 19342686.7 8873288 8548981.4 22278177.1 8735136.7 7881725.3 8640643.9 9523705.5 10447858.4 10364948.6 10122604.8 9561372.2 9883066.4 8705016.6 0 9331896.2 8258327.9 8607844.6 8998978.1 8897586.2 8226279.1 10136864.5 9340743.5 22106825.3 22226724.8 25390927.5 23905934.6 29751705.8 13113354.3 12349558.3 9205793.8 9153055.4 11166404.7 10114889.2 8870030.9 11518277.6 11104248.8 10862366.7 9420990.9 12623107.1 9270843.5 11824097.7 11823262.6 10126822.8 9372482.6 10057432.1 8970209.8 7779566.7 8710631.8 9836363.2 20444767.7 14718228.9 8107226.5 8687415.4 8013785.7 9031851.8 9825683.7 8955973 8478635.5 8546634.8 8457973.6 9247668.2 9256734.4 8015507.1 9434446.4 7417404.6 9331034.8 8962859.6 7577965.5 8168404.5 9328232.1 10161663 9411826.8 21204716.4 19073365.8 19370420.3 29610480.6 16373240.3 18679671.5 8551132.4 11888633 8014739.9 7547581 10441116.7 7940940.4 9333046 7939423.2 8993730.5 10091668.5 15859350.1 9013342.7 8857131.4 8520894.9 8942913.4 7010009.1 9638140.4 8804085.4 9056957.4 10400686.1 19646038.2 19065081.5 8456793.7 9807883.8 10574292.9 8600362.1 8456989 9289363.9 8186841.3 15415843.2 8779013.1 9076642 0 9084782.9 8723106.2 7508094.5 9991585.3 10101620.5 9132857.9 10703446.5 7578961.5 17205086 17997135.9 18948148.8 8422753.7 624.5397_56.7 C13845 13-Di-(octadec-9Z-enoyl)-1-cyano-2-methylene-propane-13-diol M+H-H2O Unique NA 624.5397 56.7 4 624.6291_55.1 15290468.9 10062015.8 10851280.3 11241851.7 15501201 16561889.9 15608858.3 14665547.6 15900288.6 16070986.5 15080745.6 15173118.2 15544792.2 16240648.9 14901129.5 16088927.1 15998033.3 15983242.4 15441723.3 14879876.1 15607064.3 16517455 16057478.7 16187298.4 15693405.9 11691319 11214132.1 13604445.5 15918007.3 17882465.1 15421560.7 16734672.6 15261559 15312098.9 15083319.4 15165903.6 15024773.2 15708506.8 14640555.3 15211305.7 16359527.5 15760665.4 15741391.4 15708925.2 14929291.3 15571103.7 14644047.7 14192671 11798420.1 11152033.5 10167863.6 10976387.2 11977233.1 11585312.6 14927044.3 15895002.4 14905449.7 14647554 17435817.9 15096377.3 15870053.1 13334050.9 15681975.2 14746733.2 15127553.4 16197652.6 16819503 14621845.8 16828327.8 15600000 14822896.3 14766006.2 15128429.3 15985583.1 12181668.9 12275322.6 15609811.6 15927253.9 15180636.5 15285469.8 15785084.8 15107983.5 16263397.3 16518227.8 15933770.9 15623962.7 14912977.9 15433860.8 15461302.3 14867711 16661639 15797123.1 13483938.2 18003176.7 16021184.2 15768162 15006842 11280077.3 10997199.5 10079386.5 9424550 11056093.5 11293027.7 16389738.6 16262407.7 15417979.6 16152834.7 15301291.9 16316797 16116805.9 16044042.6 15087093.2 15011469.1 14564548.5 16464199.1 15294824.7 14951932.1 15233178.7 15604276.9 16136390.6 15041680.2 15722816.6 16866845.1 10737183.3 15908548 15308349.6 17572768.1 14544340.6 15577602.5 14799328.2 14520760.5 15064583.7 16094534.6 15714755.1 14733755.3 14659145.4 15707229.7 0 16091552.8 15145914.7 15788758.2 15948470.5 14947545.4 15581718.4 16111807 16048447.5 11577860.4 11736499.8 11141863.9 11120994.7 11618025.8 8588381 15954198.7 15111090.9 11463457 16360636 15018251.7 14386141.3 13784076.1 15926984.2 15998464.1 14826455.3 15626637.8 14835422.4 15821630.7 15057628.9 16196252.2 15644295.9 16086713.3 15976505.4 15325793.7 15516346.9 15628010.1 11917956.6 10549997.6 15612795.4 15562350.7 15822441.1 15636606.4 15617043.6 15757979.5 15331656 15128681.5 18483658.7 14709201.7 15518324.7 15081133.4 15809784.5 14937761.1 15365622.2 15568732.5 15027019.2 15287782 14985916.2 15672523.9 16519723.1 12817041.5 12438860.3 11365632 10209798.2 11102811.8 11348947.6 15976454.2 17308888.9 14839566.7 15635264.2 15693000.3 15903144.4 15126946.9 15039830.4 15823785.5 16182748.8 15771076.8 15822004.4 15730858.4 16900608.9 15544423.5 15565464.2 14702352.5 15359540.1 16910080.5 15800320.5 11848024.8 11703579.2 14858376.8 15375675.6 15973068.9 15322118.1 15014290.2 15506780.5 16161484.7 13146411.3 15851534.6 14582989 0 15678764.5 14747649.8 15213482.2 15481671.6 16442993.9 15999819.5 17063402.7 15020141.7 11003650.1 11829254.7 10804576.6 15954559.6 624.6291_55.1 - - - - - 624.6291 55.1 4 624.7366_58.2 6671693.4 0 0 0 0 4531232.6 0 0 1044036.8 0 1220026.5 457444.4 0 0 0 3150943.8 0 413009.1 0 1974070.8 682029.2 925385.5 0 653093.3 0 0 1862099 0 0 1614821.6 1232089.1 8378852.7 0 0 1759576.7 0 0 0 644219 0 0 0 0 405769.1 0 0 0 1048450 1978324.2 0 0 0 0 0 0 377366.2 944846 979965 1098474.1 0 0 1242341.3 3232009 1029831.9 0 705494.7 3123717.9 881407.9 0 1714279.2 0 0 581512.6 0 697461.2 0 0 3697604.1 0 2931757.9 1699033.2 0 0 0 1829681.4 0 2877248.5 0 10943245.2 377955.6 2975208.8 1697969.2 483457.5 0 0 0 943521.5 0 0 0 3381553.3 0 0 6815430.3 0 0 0 0 0 0 0 207716.2 0 0 0 0 1555969.7 0 0 0 0 997143.5 192409.4 1327202.7 0 449545.6 863018.2 387867.1 0 0 1072596.7 0 0 5453522 1501689.3 524444.9 0 0 0 2012376.3 2976317.6 290570.4 0 4879797.6 0 2242384.6 2456869.1 1219526.2 0 0 2131654.9 0 2640178.6 0 0 654983.3 0 5499585.9 1726879.1 3759663.5 4457112.3 385904.4 2459705.8 234161.6 0 4323850.5 546618.1 0 0 341822.5 0 4338733.2 374587.5 0 0 3462968.7 0 0 0 0 0 562419.5 789646.1 0 0 0 0 0 0 0 0 0 0 0 3867862.4 0 7303418.4 6528570.7 0 0 0 0 5715841.3 2319278.2 884621.8 0 1704107.7 388565.8 0 430473.4 0 1145253.3 76786 0 0 1023792 0 0 0 0 0 0 3263980.9 0 0 1842769.6 174541.5 1766647.9 411417.3 1493843 0 0 1962791.8 7972398.7 0 0 3457820.5 0 0 0 0 0 812194 0 0 0 0 624.7366_58.2 - - - - - 624.7366 58.2 4 624.8469_65.3 9952896.8 10626358.4 12626650 13079860.4 11771523.6 13699420.7 13126602.2 12455846.2 14710732.3 13794120 15143849.7 14352239.2 18284515.4 13977484.5 14573172.2 14187439.4 12928392.3 13454788.5 15517124.2 12946191.7 13487789.5 13252168.7 13087838.8 15269916.8 13666636.1 12595259.6 12988708.4 12804512 13508130.5 14645588.2 13388793.8 12688457.7 15235421.2 13337084.6 13577668.1 14869588.3 14129440.8 13402423.5 12498919.7 18720515.5 15060923.5 17114020.4 17349649.2 11310197.8 13166415.6 13315800.3 12252736 12286409.2 12360022.6 12982224.5 9170052 8749924.8 11169085.7 12190398.9 15016314.9 14012916.8 14304867.9 13676052.9 14374079.2 12393348 13453837.2 15001689.9 14158931.2 15373849.6 13894672.8 15832377.2 12224914.8 15128454.7 15649149.1 15019112.2 15525651.2 13667324.9 13192253.7 14479473 11454583.3 11327635.3 15099455.6 14501236.2 12314183.1 14381541.2 13610608.9 14858521.8 17513176.9 14853534.9 14296161.1 11398636.4 15297725.4 15337808 12822914.5 13876516.5 14608635.3 12350291.7 12710873.2 14020299.8 14265204.1 11774279.5 13930712.6 10995219.3 12075380.5 8694587.7 8941828.7 12174109.8 11069122.5 14695167.7 12500098.1 13747554.9 13975610 14265815.9 13191536 13664249.7 14452058.2 13770610.4 14302705 13163833.4 14266385.2 14119057.3 15585455.9 14215874.9 14692183.9 14495944.2 12736301.4 15714355.6 13333901.6 13564945.2 14661806.3 13807076.9 11257094.5 13201379.4 14459458.4 13313058.1 14942854 15515424.9 13243293.9 14001567.6 14078187.4 15354574.4 15425898 5783432.6 14340633.2 13975361.9 13065632.9 15182685.1 13464792 13943398.7 13969391.9 14564055.4 12818719.8 12618855.2 9427099.2 9538283.1 13115717 10863362 12983266.2 14110756 12661101.3 14705503.8 13227755.6 13252189.6 12722366 13333146.3 13034925.2 12703180.1 14248202.1 15042283.9 15831933.3 17554340 13833308.5 13848190.5 15184945.4 14042602.5 13857025.9 15630711.6 15146436.6 11952470.4 11915867 14309872.8 14173838.9 13647588.8 14382566.8 13481106.4 14759010.1 14282638.9 13302872.9 11950067.7 11893738.1 12732635 13453695.2 17606098 17349382 17031905.7 12275388.5 12437292.9 12037068.7 11754784.1 13699367.2 16935390.3 12992339.4 9254992.9 12484474.1 12447400.2 12383789 10916564.6 14464969.6 14446262.5 14604112.9 15366690.1 14282601.5 15064616.1 15172690.2 15481682.5 14594288.8 14215392.3 14186995.3 13507194.7 14429620 14404158.2 15037756.1 15220733.4 14865673.3 13872548.2 15183024.2 14071781 10775469.8 11491262.3 13132232.6 13147206.7 14774606.1 12909408.9 12809121 15091136.5 13652127.1 13463436.1 14602472.7 13831815.5 6299704 13789797 13742756.2 13863287.9 15484437.8 14215930 14839828.2 12674199.7 14057205.5 11436050.2 11744323.2 9289015 11325107.8 624.8469_65.3 - - - - - 624.8469 65.3 4 624.9636_60.8 3954758.2 0 0 5933857.4 6437527.5 9193547.7 7157781.8 5015819.3 9093326 5395933 6786409.4 6150067.7 6114475.6 7520475.1 6456206.8 9304933.1 7204989.6 8113281.6 6080670.8 5724739.3 5540886.9 8007164.7 9368349.8 8437724.7 8852860.8 0 3529024.2 4478359.6 9162269.2 14009475 6579070.8 9087384.9 6351924.8 6077024.2 8874576.8 7122268.7 6065153 8093906.8 6046903.9 5084915.1 7570567 7462828.6 8103653 6300398.5 6358151.1 7636614.2 4997078.7 4984876.4 0 0 0 0 3414284.1 0 5758236.3 10204336.8 6712928.6 6488408.3 11365353.2 7055154.5 9182347.4 9777180.1 7891357.2 7055480.4 8722561.3 7622054.9 9056395.3 6564709.1 9759115 7199366.1 7161989.9 6211134.9 6667594.9 7702253.3 2516091.4 0 7565411.2 7808612.9 6959171.4 6630897.4 5902512.2 7127537.1 7591498.3 6270707.4 8971830.5 5627974.2 6548070 6835940.7 5364958.6 5106483.2 9510991.3 6246651.9 4122927.5 11626963.7 8212141.1 7157959.4 5860183.8 0 4221250.5 0 0 0 0 8167699.2 7679145.3 6686140.4 7249191.4 6750932.8 11535454.2 8641334.2 10615514.6 6786867.4 6191630.5 6878879.5 8401922 5519785.4 7440094 7512477.2 8242593.2 6021645.2 7302800.5 7458124.5 8469472.2 824451.3 7596138.2 7238125.8 10269042.7 6475467.6 5652634.9 6250207.9 6253267.5 6073253.2 7127451.3 6671911.4 5459535 7634525.8 7099828.5 0 6209889.4 6137417.4 6374250.5 6090863.4 6015448.3 7144289.2 6935691.5 10958512.6 0 2560846.7 4246760.3 0 4033016.6 0 7039590.8 6332783.4 13682320.6 10796104.8 8780740.4 6752109.8 3484520.3 10582400 8192695.2 6367233.2 7476133.9 6605329 9688385 7116201.5 6321189.7 5447076.1 6588970.8 7890087.9 7221657.9 6511625.3 7309711.7 0 0 6769064.8 6760641.4 7090400.6 5243517.2 7893080 7546046 5317832.1 6684080.8 6421933.6 5208506.2 6259616.8 6943354.7 5190253.4 5898268.2 7118552.9 5485905.4 5361345.7 5002445.7 4541080 7950883.5 7740011.8 0 0 0 0 1880531.4 0 7399144.4 11952282.3 7753537.6 7832820.7 9601701.4 9169035.6 6353714.4 7548548.1 6121487.1 11331088.5 6154113.4 6663068 6604059.4 9257283.8 5754394.6 6484772.9 5151314.5 7185996.3 6768882.1 7858316.1 0 0 6152966.4 6496617.5 6914652.6 8242084.8 5113022.4 7163847.7 6336577.4 3345947.2 5446967 6052687.7 0 6832732.9 5777390.6 4722580.9 7606142.7 6243637.2 8967275.2 8487140.3 6433812.5 6783264.2 0 0 5574116.9 624.9636_60.8 - - - - - 624.9636 60.8 4 625.5196_27.8 2334981.2 524217.2 0 0 0 0 0 4276906.4 0 4623784 867892.1 0 2279617.6 0 0 3188582.4 0 203314.5 0 1821110.1 0 0 0 0 6378401 0 0 0 0 1418121.6 3953144.7 4417416.1 0 0 0 0 3088665.8 2603853 2005899.9 1574128.3 0 1378540.8 2411754.6 0 2690231 0 5397247.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3195093.8 105200.7 0 0 0 1046901.8 0 0 0 0 0 0 2748957.5 0 0 0 2659277.4 0 0 0 0 3723659.3 2047395.3 0 3783993.5 0 1696488.4 2381047.5 5047921.2 0 0 0 3730109.2 3751523.9 2748269.8 0 0 0 0 0 0 0 1748438.2 0 0 1731049.1 0 0 0 0 0 0 0 0 0 1478240.3 0 0 1374948.3 0 0 0 0 5161679.3 0 0 0 0 0 0 0 3775705.8 0 0 0 0 0 0 0 0 0 0 1888938.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2128593.6 2746335 0 0 3460290.9 0 0 0 0 0 0 0 0 0 1913446.3 3007116.2 0 0 0 0 1035729.9 0 0 0 0 0 0 0 0 0 3433415 0 0 1206826.9 0 0 0 0 0 0 0 0 0 0 1145452.9 5863357.9 0 0 0 0 0 0 6473026.4 0 0 0 0 0 0 5812767.9 0 0 0 2913211.7 0 1955000.4 2714496.7 0 0 0 0 2710748.8 0 2162410.3 0 2356350.7 0 2076304.1 2385978.3 922733.8 1671437.1 0 0 0 1885095.5 625.5196_27.8 C13862 1-O-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycerol M+2Na-H Unique NA 625.5196 27.8 4 625.8483_65 3988136.3 2910761.2 4864992.8 4522755.8 4614461.2 6566206.6 5007421.8 5552701.5 6110717.3 5882383.9 5691214 4858141.6 5668733.6 5361485.4 5012430.4 4427837.1 5283804 5888354.6 6818858.2 6139833.9 5284008.6 4707562.4 5451034.3 6011812.9 6244391.2 4558049 4487392.5 4708546.2 6558630.6 6715504.8 5092204.9 5883247.7 5353773.9 4870674.9 5928410.9 5375309.5 6341959.2 5686643 5233404.6 5749974.5 6976048.3 5533622.8 4899497.6 3565273.4 5569325.1 5450945.2 4552754.7 4668355.8 4770701.5 4906216.2 2650857.2 2824246.9 3673834.4 3983912.8 5788563.2 6798696.7 5732228.7 5531958.6 5165145.1 4975348.4 5607924.9 6401565.7 5086152.6 5150020.3 5377023.8 6240946.4 5869188.2 5582810.9 6202392 5483629.4 5711923.1 6604351.7 5501964.9 4840608.4 3858006.8 4586914.8 4542682 5254199.4 6133460.2 5542669.4 4961255.6 5882939 5802103.7 5423264.2 5301045.5 4768853.8 6028365.3 4559329.9 5755459.3 5385854 4996310.6 6102531.9 4166960.6 4469759.1 5337935.3 4544355.5 4936890.7 4954298.4 5170364.8 2299312.8 2148460.2 4528635.9 4518990.9 5875346.4 5451208.3 4627746.6 6105348.6 6118265.8 5544766.4 5186216.5 5542569.7 5193638 6163319.5 3895596.5 5568956.9 5154567.8 5478818.8 4823118.3 6160417.9 5938769.4 4826836.8 6418701.4 6508433.5 4884525 5606024 5038247.6 5028180.1 4732037.7 5490530.7 5610389.4 5708034 5713690.3 5104491.7 5443691.4 5832908.9 5578899.4 4495224.8 0 6289515.6 5058058.2 4818526.3 5597385.6 4561989.3 3834868.9 6457091.3 5850918.2 4246684.2 3739789 2879564.5 2829817.7 4618566.1 3289482.1 5648372 5649198.1 4423707.6 5195497.6 5405211.8 4744089.1 4446132.7 4820854 4580720.9 4842899.8 4716125.4 6469745.9 5615476.3 5704395.1 4950990.8 6563612 5963407.9 4588116.4 4831305.3 6681681.1 5320644.7 5531061.4 4000411.9 5717929.4 5011883.2 5937595.8 6350234.3 4717190.9 6499743.7 6073019.8 5855839 5218548.6 5821362.3 5651583.2 6897527.5 5563523.5 5720541.7 6002454 4726348.1 4779821.5 4417461.6 4855292.7 5379011.6 5834964.2 5021030.9 4859889.1 2830439 2520113.7 3727283.7 5069035.9 6100377.2 5931793 5862589.8 6122493.9 4927628.7 6809725.4 5769386 5689780.7 5590976 4654661 5387411.9 5139404.6 6199676.9 6396091.7 5301168.2 6035248 4820917.5 5289871.3 5827474.4 5219085.7 3083194.7 4803102.3 5126752.4 4259732.5 4975537.4 4193974.3 4495672.1 5283960.6 4845055.9 5103887.2 5710824.2 5494807.6 0 5447423.6 5491221.6 5715787.8 6682416.9 5932971 5826397.9 5067484.5 5529234.2 4052229.6 4672527.1 3708476.3 4248380.3 625.8483_65 C07612 Leuprolide;Leuprorelin M+ACN+2H Unique InChIKey=KTVPQHFLYINKPT-BWHZHEQWSA-N 625.8483 65 4 625.9178_64.8 0 2473353.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 528529.8 0 0 0 0 0 3595411.5 0 0 7107522.9 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 3007782.4 3696652.9 0 0 0 0 9413802.7 3218098.3 0 0 0 4759651.5 0 0 0 0 1744104.3 0 5364943 4612693.5 0 0 0 0 0 0 0 0 0 0 0 0 1935727.1 0 0 544195.4 0 6800023.4 1149425.6 0 0 0 0 0 0 2420036.1 0 0 0 0 0 1111819.4 3545525.6 0 0 0 0 0 0 2183880.8 953526.4 0 0 0 0 0 0 0 0 0 0 8170176.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2010410.7 2599894 0 0 0 1913219.3 0 0 0 5729651.5 0 0 0 0 0 0 0 0 2589083.9 0 0 0 0 1285845.5 0 0 0 0 0 0 0 0 0 3280663.1 6724009 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8609751.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2914237.2 0 0 0 11411679.9 0 0 0 0 0 0 0 3037105.4 8232342.3 0 0 0 0 0 3826341.6 0 0 0 0 0 0 0 0 0 2590653.6 0 0 0 0 0 0 0 0 2585492 0 4700981.1 625.9178_64.8 - - - - - 625.9178 64.8 4 626.2833_43.6 6270872.6 0 0 272309 0 0 551610.1 0 2370914.6 0 0 0 0 0 0 1145221.6 0 0 3364085.2 2741543.9 713396 0 1375725.9 0 4108315.4 831242 0 0 3068826.7 0 0 0 0 0 0 554393.2 0 1692582.1 0 0 1565959.8 0 0 2352781.3 0 2324852.7 4293664.2 672865.6 1144762.8 935731.5 0 0 0 0 1146019.7 1316178.1 1089910.7 1356908.3 0 1154661.3 0 0 880142.8 0 1633074.5 1314942.9 0 0 0 0 0 0 1225972.1 1375008.6 1001595.6 982099.9 0 0 1234974.7 1393760.5 3428134.8 903152.1 2166786.3 1136377.9 6507792.6 3603105.3 2021657.1 283209.6 5135119.1 3090869.7 0 1116447 0 0 85103.7 0 6227957.7 0 0 0 0 0 0 1520494.3 2874684 1434131.7 0 0 1193504.1 0 0 1774708.7 651392.3 1502113.2 0 0 0 0 1053454.7 1185520.7 0 0 3935977.6 0 0 0 923172.6 0 1287195.6 8449708.4 0 1172651.5 0 0 1247797.9 0 0 0 1018725.9 1108652 0 0 0 1343272.6 0 0 0 0 0 5159728.7 0 0 0 0 0 883709.4 845921.6 0 0 0 0 0 0 821902.7 0 0 4165644.9 0 1320955.4 0 0 0 0 0 0 1168642 0 0 0 0 2209662.9 0 0 0 0 1319949.3 0 641755.5 0 0 0 0 0 0 4569143.6 378244.6 0 0 0 0 0 0 0 0 0 0 0 0 2700264.9 1495400.8 1856766.3 1624342 0 0 0 0 0 0 2658406.9 0 0 0 0 0 949718.8 0 0 0 0 0 0 0 0 0 0 440473 1395029.2 3635966.4 0 0 6044844.1 0 0 0 0 0 67656.9 626.2833_43.6 C16098 Neurokinin B;Neuromedin K;Tachykinin-3 M+ACN+2H Unique NA 626.2833 43.6 4 626.3221_26.6 0 0 0 0 0 0 0 0 0 0 7252375.5 0 0 0 4529570.3 0 0 0 0 0 0 15587273 0 4778882.6 0 6518365.3 0 0 0 0 0 0 0 0 0 0 0 0 2415488.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2804331.8 0 0 13201732.3 0 6435668.5 8681029.2 0 0 5566386.3 6755659.2 14459406.6 0 10318125.7 0 0 0 0 15534079.2 7595310.4 0 0 3489110.8 0 0 0 0 0 0 0 0 0 12775847 0 15788286.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3403922.9 0 0 0 0 0 0 6422873.1 0 0 0 0 0 0 0 0 0 3511764.5 0 0 13606688.4 0 0 0 0 6440622 3979348.3 0 0 0 3792531.8 0 0 0 0 0 0 0 0 0 0 0 0 6451367.9 0 0 0 0 0 0 0 0 6649254.6 0 0 0 0 0 0 0 0 8787815.7 0 0 0 0 0 10490383 0 0 0 0 0 0 0 0 0 0 2555484.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8058195.7 4784720.4 0 0 14089829.3 0 3054901.9 0 0 0 0 0 6032996.1 0 17675096.3 0 0 0 0 0 0 0 0 5621084.2 0 0 0 0 0 4175220.9 5223027.1 0 0 0 0 0 0 0 0 0 0 0 0 0 626.3221_26.6 C01443;C20760 Ouabain;G-Strophanthin;20-Oxo-5-O-beta-mycaminosyltylactone;23-Deoxy-5-O-beta-mycaminosyltylonolide M+ACN+H;M+2Na-H Multiple InChIKey=LPMXVESGRSUGHW-HBYQJFLCSA-N;NA 626.3221 26.6 4;4 626.4991_25.7 0 0 0 0 651256.9 7922468.9 8998171 0 2644820 10914414.8 345438.2 3730017.1 0 0 1757598.3 0 0 0 0 0 0 4371482.6 2304641.1 0 0 0 0 0 3190546.7 0 0 0 0 0 0 0 0 0 3737390.8 0 0 2592021.5 1884139.1 0 9263127.6 6674365.8 0 5814823 0 0 0 0 0 0 722685.1 502650.8 0 0 1279613 4473612.2 0 0 413589 0 0 2989499.8 6564954.2 1284864.1 2506861.4 0 0 0 4332679.5 0 0 0 0 3642157.9 4193037.5 4455714 0 7715935 0 1573927.9 6758794.2 4895414.3 11959130.3 0 3065443.6 0 0 0 0 0 0 0 7421452.6 0 0 0 0 0 0 1088850.5 0 0 0 0 0 6938911.6 0 0 0 2655275.4 0 0 0 0 0 4659389.4 1634586.8 0 2308879.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338444.8 7951541.9 0 4359730.4 0 2933585.9 0 0 0 0 0 0 0 2892579.7 0 0 0 0 1972966.2 0 0 2115870.3 5498164.7 0 0 0 0 2251434.5 0 10534947.6 0 0 0 0 0 0 0 0 0 0 0 12074563.2 840567.7 0 0 0 0 0 1555075.2 0 2422583.5 4132507.9 0 3709072.8 2325379.2 0 2631700.1 0 0 0 0 0 0 2957405.1 10644843.2 3238646.6 1560264.2 0 1267187.1 0 0 3603182.6 3596050.6 0 1259682.5 0 0 3595947.9 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4460912.1 8107264.4 5103023.3 5853161.1 4717074.8 5779948.5 7351111.4 9065458.5 3800997.3 10003932.2 6510487.4 6965093 5522687.8 6342862.9 7171557.5 0 0 6129429.5 6614858.4 5743620.7 6725111.3 6145390.8 5232744.8 8982879.2 3729646.9 5545486.5 4614426.1 6253297.5 5303181.5 6115686.5 4470279.3 5231444.7 5317490.8 3163407.4 7764066.4 8213933.7 4391723.1 6536359.7 0 0 0 0 0 0 5799626.6 6476961.5 4277730 6184214.9 6909668.8 11783408.4 8813533.8 5994906.9 4184518.5 5104340.6 6034147.9 7144594 5008019.7 6003343.1 4718434.9 4973540 6116794.2 5381992.3 5826368.4 6967414.2 0 5914463 6288599.7 10007741.1 4359016.6 4725711.2 4259239.7 4036199.7 6190234.2 6915493.8 5422950 6998638.8 4802705.7 4049731.7 0 4643410.4 7028687.5 5661631.1 6800535.8 4661142.5 5367698.1 5745883.5 7004637.3 0 0 0 0 0 0 6342479.8 3608834.9 10054772.8 4978580.6 8303310 3973686.7 5065082.9 9722880.4 7859283.6 6874709.1 5875249 7197618.7 8172598.5 6269744.7 8498788.3 4986045.9 4162602.1 4440935.9 4936803.5 5496144.1 5688995.9 0 0 5925605.5 6878132.5 3950138.5 4337759.4 6354367.3 6889502.9 5340247.2 5493435 6250847.3 3532684.3 5425923.6 4888147.9 4063652.7 4519598.1 7344901.3 4756573.7 5195188.5 5612558.4 4975602.7 5276129.8 5095024.3 0 0 0 0 0 0 6351159.5 6337424.9 5567658.6 3072691.9 6832346.6 6975304.1 2564528.3 9323645.8 6066705.5 7790816.3 5061359.6 5624538.6 6603015.4 6450257 6060189.4 3949507.9 6984324.2 5890943.8 6100448.1 6853969.5 0 0 6429426.1 5911493.4 6267207.9 5864084.1 4098498.7 6124893.9 4631352.1 0 4184684.4 4527801.9 0 6439975.6 5877273.9 3307171.9 6614811.2 7085019.4 4272645.4 8351685.6 3913436.1 0 0 0 7665052.5 626.9898_60.6 C19066 Chlomethoxyfen 2M+H Unique NA 626.9898 60.6 4 627.158_61.4 920235.7 0 0 589820.9 2565365 2056130.4 2965171.5 2208512.9 1443200.1 1533858.1 3465885.6 2113909.2 2141252.3 3257154.3 3468592.4 3215595.7 2153802.9 1520237.3 1604994.1 1462276.5 2496467.5 2393123 3831106.2 3879429.7 1684841.7 0 0 2666229.9 2159770.5 0 1929717.1 1579546.7 1243836.2 2770688.4 1599985.4 3915099.8 2113255.5 2999580.1 3383176.5 1899752.8 1709628.8 1946890.9 2043250.1 2152511.9 1452813.6 3302992.2 1533458.1 1272215.5 0 0 0 0 0 0 2054787.3 1687882.2 1880211.8 1371811.3 3448495.7 3410090.8 1854061.6 3593398.5 2992256.9 4211381.1 3814212.1 2388844.2 2401339.7 2932704.6 1418647.1 2337703.8 2531226.8 2010723.2 1650274.6 1747413.7 0 0 3304866.6 3012128.7 1896369 2023883 2178548.8 3950060.7 1568280.1 2903726.8 2222789.2 1924463.4 1717390.4 2852795.8 1635800.4 2468881.1 3564588.5 1900619.5 605907.8 1865483.8 1227807.1 2529537.9 691449 0 0 0 0 0 0 2413845.8 1864811.9 2895436.3 2324206.8 1310052.9 2196272.4 1775842.3 3530887.1 3420478.8 1702418.3 2699320.8 1966433.2 1913329.3 1599878.6 2637434.1 2886649.3 1760685.4 2957513.7 2346769.3 1450021.8 0 2782683 1640366.3 1251357.8 2547376.5 3205013.5 3122182.1 2635437.5 905518.3 1718742.5 1304786.7 1398436.8 4300317.7 2729969.8 0 2424018.2 2729824.4 3518053.8 1579660.7 2836164.9 2896564.2 2455358.2 4267056.6 1375478.2 492247.4 0 0 0 0 2493127 3603422.5 3187549.7 1236843.3 1913845.2 3351070.7 1194759.4 2087670.9 1500094.9 1346349.9 3052040.8 1748441.5 2161043.2 2322509.1 1640729.7 1611561.1 2942114.6 4682905.1 3299009.9 3017217.1 3061613.7 0 0 3583097 2107013.7 1701235.4 1652851.1 1809516.3 2082123.5 2172834.8 2326062.3 1622429 1910842.8 1322103.4 3084200 1585879.6 3315943.7 1818697.6 1209762.9 1893028.6 1131513.1 2710865.1 2195818.3 2293753.3 0 1159284.3 0 0 0 0 1775745.2 4606183.3 3241957.3 3186685.2 3972747.6 3139358.6 3252269.7 1755653.7 1477589.1 2622742.3 1607022.7 2578375.8 1248886 3457135.8 2379743.3 3151156.6 1175850.4 2641067.9 1147275.8 2512635.4 0 0 2162935.7 2089886.5 2024317.7 2556574.8 3129082.7 2072282.4 1613392.7 0 1525824.6 2015883.6 0 1706617.9 1906690.9 3059181.1 1340597.4 1295843.4 3179712.7 2035752 2536442.4 0 0 0 1330948.4 627.158_61.4 C12667 Quercetin 3-O-beta-D-glucosyl-(1-2)-beta-D-glucoside;Baimaside;Quercetin 3-beta-D-sophoroside;Quercetin 3-O-sophoroside;QUOSP M+H Unique NA 627.158 61.4 3 627.3938_26.5 48949633.7 58558417.4 159719822.4 182015131.8 0 0 0 0 375699.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154467876.2 163125197.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208503850.1 183262585.1 245027279.6 25895425.7 176876481.7 228623206.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215710806.5 231991815.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 153324689.3 188177946.7 84112325.4 72377371.6 189136671.4 219468684.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249824292.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243778675.1 213575722.9 66988145.7 126417370.5 164440918.3 243687561.9 0 0 0 882879.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163307784.1 198890203.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249014627 310958221.9 78647007.5 108796122.2 218040542.9 201393608.9 0 0 0 0 0 0 0 48509962.1 0 0 0 0 0 0 0 0 0 0 0 0 258114746.7 260671590.4 0 0 0 48752009.9 0 51728049 0 49103473.8 0 0 0 0 47296899.4 0 48265002.7 0 0 0 0 284189346.5 245022724.8 109622290.3 61244769.3 627.3938_26.5 - - - - - 627.3938 26.5 4 627.5342_43.3 3454766.6 0 1241333.5 3416985.6 2041608.9 0 535891.1 0 0 641457.7 851153.6 439338.4 2127618.4 0 1466007.4 1904692.7 1683134.8 2880846.1 0 1151977.1 1413526.4 1359544.2 2864788.4 4669036.6 750485.6 2095899.9 2231853.6 234673.2 0 123027.5 2049366.2 3751258.8 931658.8 1436982 0 0 998299.3 0 0 2435447.9 5179963.8 6771423.7 993760.1 1481907.4 0 0 2683118.1 0 0 0 1527403.7 0 0 0 0 1597794.7 0 0 973034.2 404040.9 0 0 0 0 0 1877955.7 0 2343443.7 3317274.7 1040898.7 0 1745830.2 1360535.3 0 0 0 3983733 0 1172514 0 0 0 6012523.3 2811599.3 0 0 0 1147681.1 464940.8 1804761.8 0 742542.8 0 1474615.8 4331889.2 960935.8 4522732.4 0 781177.6 0 0 0 0 947440.5 663449 879131.8 2285002.3 0 1537297.1 0 0 3432123.8 0 2866332.1 0 0 848247.5 0 3212333.9 1695771.4 2614028 0 0 2103024.7 1810433 1288343.2 0 1399732.2 1570432.5 4769348.9 598176.1 1550572.1 2486485.4 0 143187.7 0 1802183.4 0 1181125.7 1319877.5 0 0 3704407.3 1501947.2 0 0 0 0 0 0 0 1138805.7 0 628240.8 0 0 0 962008.1 1113738.5 0 0 0 1824108.2 1181171.6 0 0 1478778.3 3553110.2 0 1475159.4 1437525.5 2123548.4 6888673.3 1631541.8 0 0 0 0 0 0 0 0 0 1196924.2 0 0 4876735.4 0 3497486.7 0 0 937095.9 0 0 2505410.7 0 0 0 0 0 0 0 1847288 0 0 2290859 651152.5 980633.1 0 1739051.1 0 1265164.4 0 4241994.6 0 1265146.6 0 3681247.6 0 0 807801.2 573773.4 0 0 0 0 0 0 1696626.3 0 1575822.6 6349656.2 855633.6 1593088.5 0 1228115.6 4791243.5 2735267.6 0 1612897.3 0 0 886486 0 2651998.6 0 603932.3 627.5342_43.3 - - - - - 627.5342 43.3 4 627.6961_50.9 0 2796116.3 3331530.2 3339449.9 0 0 1699810.1 0 0 0 2823469.1 0 0 0 1775898 0 2067760.5 0 0 0 0 0 0 1889685.5 0 2831800.5 3140491 3270206.5 0 0 0 0 1714358.7 0 0 0 2638047.6 1949703.8 0 0 0 0 0 0 0 0 0 0 2678882.1 3170324.2 2253411.4 0 3502446.4 2024034.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3214476.5 1801030.3 0 0 0 0 0 0 0 0 0 0 0 0 0 2146846.2 0 0 2637268.5 0 0 0 0 2765918.4 2595293.9 2733934.5 0 2876129 2846505 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1984107.5 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 2190012.3 2653062.8 2837507.3 0 0 0 0 0 0 2235659.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1965486.4 2374161.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3066945 2233300.5 2207357.5 2225070.3 0 0 0 0 0 0 0 1631036.8 4012446.8 0 0 0 0 0 0 0 1942885.7 0 0 0 2162912.8 2182907 0 0 0 0 0 0 0 2255761.6 0 0 0 0 0 0 0 0 0 0 0 2661743.3 2917851.4 2066791.3 0 627.6961_50.9 - - - - - 627.6961 50.9 4 627.7155_54.9 2271166.4 0 0 0 1641256.6 2468535.8 0 2336579.3 1190290.1 2659245.7 0 2303112 1102937.3 2077592.4 0 0 2053582.6 2052532.7 1797442.7 2600620.8 1908182.5 1350514.3 0 0 0 0 0 0 1092881.3 2359683.9 1490569.9 2974484.6 0 478450.9 1933760.8 0 0 0 1885291.6 1328596.2 0 2013307.9 1369187.1 1694489 1367920 2509714.6 0 1197038 0 0 0 0 0 0 2071851.1 1861523.6 2387958.8 1902493.5 1536985.5 2701695 2006911.8 2370969.3 2790196.9 2630505.7 2089399.8 1767742.4 1937219.2 1165425.2 1635768.3 0 2535532.5 0 1171467.7 906673.7 0 0 1769817.4 1469736.1 2913152.2 2577917.1 1125356.3 1976171.6 1782905.7 1581637.9 581372.7 1244993.5 0 2787757.5 1447785 0 1556467.3 0 0 0 0 0 0 0 0 0 0 0 0 0 760840.7 0 1923983 2327129.8 0 2443403 2231633.3 2106192 1076720.6 1328919.3 1339894.4 0 0 2505073.1 1765738 0 1458010.4 2137327.2 1473358.6 0 1567987.1 2031626.7 2746808.9 1373527.5 2356335.1 1566470.4 1467844.5 1936545.8 1149117.8 2235107.2 1029095.2 0 1311785.9 0 0 0 1642234.9 1128860.2 1934194.2 2520089.2 666409.3 2573870.6 1908874.8 0 0 0 0 0 3413210.2 2086812 1308665.8 1370008.1 3003430.2 0 0 1561339.7 1555952.1 2281331.2 1347641.5 0 2392969.5 1842383 0 1191982 0 0 1050276.4 1989593.9 2760204.6 0 0 1453085.1 1385603.3 2905895.4 2131272 1747590.8 0 1700268.3 0 1475198.7 1538138.6 1844088.9 1431114.1 0 1902233.5 1585102 1458696.5 1506010.6 1158601.4 1788269.8 1163278.5 0 0 2968580.5 0 0 0 0 3193955 0 2065272.7 0 1845247.1 1168581.7 2160921.6 0 0 1805569.3 1985491.1 0 2170161.6 0 1166565.9 1240720.4 1612433.9 1918316.3 0 2143461.3 4093243.8 0 1798349.6 2178849.3 1679396.9 1418210.8 0 0 1292041.1 0 1573313.3 1187204.4 0 0 0 1695698.7 0 2180408.6 1877304.5 1494629.6 0 0 0 0 1625476.1 627.7155_54.9 - - - - - 627.7155 54.9 4 627.8192_49.8 2293445.8 9649858.4 8697377.5 9069100.2 3127901.7 4516425 4764616.2 4294745.7 3798898.7 4553448.8 5375886.5 4520249.1 3344542.6 3548632.3 4782445.7 4408916.6 3768419.4 4071438 4842842.2 3962646.5 4621953 4413306.1 4149580.4 4586376.7 4694848.1 8868181.3 8774498.7 9258686.5 4481794.6 5522295.5 4756633.2 4888588.8 4914375.1 4083093.7 0 3458731.6 4690649.8 4061300.3 5373630.3 4467831.6 2329091.1 5571224 4506885.2 3753269.9 3541540.2 4010606.4 3650658 3753612.2 8353051.5 8235312.7 10160320.3 10983732.3 5539001.5 5599154.2 5195700 4472553.3 4890909.9 5655097.7 3908576.3 5698055.3 6025687.9 6719734.6 5847125.1 4055977.7 5294793.5 3399673.6 4676308.4 5862846.6 4265874.6 4071271.6 6677664 4491131.2 5411955.9 3870671.1 7013324.9 6164711.6 1179467.7 5392395.2 4209663.3 4286915.7 3779381.6 3216023.2 0 3287175.1 4339015.8 3952794.6 4024799.9 2927537.1 5419786.1 6375556 2387305.2 3461680.1 8499118.5 2773306.4 4532292.2 3368066.9 5570343.7 9377036.6 9001273.6 9610881.7 10699728.8 8814145.2 9191308.8 3937621.7 4976979.3 4313446.3 3716584.7 5608220.7 5106780 3978867.3 4205219.3 4660037.3 4407286.1 4430323.3 5250488.7 3470176.7 3377613.6 4278425.4 4390877.8 4123746.2 3068118.5 4658497 4613579.6 10160610.7 4365722.7 3742804 0 3958951.8 4093933.2 4508620.1 4709987.9 5320980.1 3646193.4 4568761.3 4661061.8 3926287.1 3300117.2 0 3910473.9 3228860.5 3859329 2665550.7 3664973.1 3424628 2866760.4 3737701.1 8743342.9 7497014.1 8675416.2 9685763.7 7837645.7 6096247.2 7914133.1 4852975.6 2662455.8 4503429.5 4601702.3 3809257.2 7738228.7 3618265.5 4306468.9 4328190.4 5573036.4 5587102.2 5934039.4 1751263.8 4585895.4 3143608 4844366.4 3062944 3162203.3 4646252.6 6359345.2 8441568.9 9180160 3237046.1 4410359.5 3740937.3 4259155.1 4868361.1 5874055 4360110.3 3748693.3 3610718 3784292.3 4487323.6 3525561.6 5609331 4013656.8 4649193.2 3540727.3 3908080.5 3798868.3 3400580.2 4264474.9 3485119.4 8412467.7 8319860.1 10151113.5 9606394.1 8267564.6 8905759.7 3944690.5 4310922 4858643.7 3251875.9 4485815.8 3745080.2 4719696.8 5164375 4371123 4474893.4 7117494.9 3908947.9 5215697 3713707.6 4319382.6 2961498.8 5428873.8 5802458.1 3338806 5692462 8271132.9 8301567.2 3702500.3 5348102.6 4916674.6 4101238.2 3306549.5 3455105.7 3471600.6 7030849 3266854.8 3117811.9 0 3761361.1 2985528.1 2710670.9 4786007.1 3844434.8 5178817.5 3522076.3 2716360.2 8964598.6 7676086.3 9704570.4 3348174.3 627.8192_49.8 - - - - - 627.8192 49.8 4 628.1833_26.7 0 878509.8 0 0 0 0 0 506754.4 1200333.5 0 0 0 931766.3 1977564.9 3124728 1202768.8 486233.5 0 0 871285 0 0 1171019.3 0 941708.6 0 0 0 1115723.6 348352.4 1315883.3 629699.4 0 0 2902935.3 0 2143540.9 2512934.1 1568136 1092677.1 0 1428800.3 1928764.9 2795562.1 0 0 0 0 0 0 0 0 0 0 1473909.8 1511150.2 0 1000646.6 2130657 110477.5 2214088.9 0 2208364.9 2147980 1665737.7 0 1829126.3 528736.4 1276569.4 1217727.5 82758.8 0 1013373.4 2300323.4 0 0 3923493.7 1400278.7 1640578.1 2490810.1 0 1892961.3 2037370.5 1859881.9 735411.9 1923492.9 465260.8 1670283.4 1423096.4 1247609.9 1013018.1 401504.3 955167.6 2413835.6 1163011.4 3254106.3 0 0 0 0 0 0 0 2450818.2 1703650.5 1660378 2966698.1 1558497.4 1405078.8 0 2246166.4 1021302.7 1788339.4 2169379.3 954623.9 4062530.1 0 0 2555856.4 2310737.1 1267201.1 0 1358819.6 0 1654043 640256.9 0 1958801.1 818819.2 2224764.2 1360231.9 297374.7 1567497.6 714364 1950743.4 786821.3 1891789.1 1640494.1 2539801 1561370.3 0 1711131.6 44619.2 303653.3 458163.3 1326686.4 0 0 0 0 0 0 0 545333.2 253864.8 1524052.7 1649216.7 885483.8 0 2648947.2 2088734.8 0 0 955351.1 614493.5 0 0 1371876.4 0 1867798.3 844671 1255584.2 1780050.2 0 0 0 1084679.9 1629143.3 549870.4 2663916.9 0 0 699096.8 0 0 709384.9 3499297.5 0 3001499.3 1310167.5 1219955.6 2395324.4 0 684061.9 2004544.1 731540.3 0 0 0 0 0 0 1023803.5 1172583.9 1808942.4 0 0 724904.6 1959486.8 0 1997855.2 330119.8 0 2340243 703875.2 1808746.1 0 2558715.7 1980409.1 2362311.3 0 2283126 0 0 1175520.6 1864286.3 2817824.1 292920.7 1226604.3 1230624.1 1485182.1 394965.3 3547102.8 2027982.8 2388614.3 1334043.1 1395402.6 3003803 546892.2 1205545.1 1433622.5 3292457.3 0 0 0 0 0 628.1833_26.7 C02879;C05625;C10102;C12634;C16490;C17563;C19289;C19796 Protoaphin aglucone;Protoaphin aglycone;Rutin;3-6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyloxy-2-(34-dihydroxyphenyl)-57-dihydroxy-4H-1-benzopyran-4-one;Quercetin 3-rutinoside;Rutoside;Phytomelin;Lucenin-2;Luteolin 68-di-C-glucoside;Kaempferol 3-O-beta-D-glucosyl-(1-2)-beta-D-glucoside;Kaempferol 3-O-beta-D-sophoroside;Sophoraflavonoloside;Kaempferol 3-O-beta-D-glucosylgalactoside;Multinoside A;Panfuran S;Dihydroxymethylfuratrizine;Quercetin 3-O-rhamnoside 7-O-glucoside M+ACN+Na;M+NH4;M+NH4;M+NH4;M+NH4;M+NH4;2M+ACN+H;M+NH4 Multiple NA;InChIKey=IKGXIBQEEMLURG-NVPNHPEKSA-N;NA;NA;NA;NA;NA;NA 628.1833 26.7 4;4;4;4;4;4;4;4 628.3121_66.7 0 0 2086036.7 1956931.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2256714.1 2334548.1 12117811.7 0 3160124.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1987975.8 1731228.5 0 0 4147721.8 4808992.2 0 0 0 0 0 0 0 0 16150998.2 0 0 0 0 0 0 0 4290354.5 0 0 0 3734003.5 2979240 0 0 0 0 0 0 0 383454 0 0 5676698.8 0 0 0 0 0 0 2488873.5 0 0 1455296.2 2123034.1 1825081.6 0 0 2441569.8 2533655.7 0 0 0 0 0 0 4328649.2 0 0 0 12327258.8 0 0 1252611 0 12262981 1816435.7 0 0 0 2070427 0 0 0 0 1021706.3 0 0 440812.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4341493.9 3569443.8 0 0 5125771.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7405214.3 3723807.5 0 0 6762410.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3728804.2 0 3258677.1 3132910.7 0 12094329.9 1689265.1 2672445.9 0 0 0 0 4862534.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2687346.5 3574096.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2777085.5 0 0 0 0 1283597.2 1544557.4 0 0 628.3121_66.7 C05786;C05912;C06091;C08875;C08884;C09222;C16641 (3Z)-Phycocyanobilin;(3Z)-Phycoerythrobilin;Aconitine;Musaroside;Sarmutogenin 3-O-beta-D-digitaloside;Vernadigin;Strophadogenin 3-O-beta-D-diginoside;Melosatin B;Irinotecan M+ACN+H;M+ACN+H;M+H-H2O;M+ACN+Na;M+ACN+Na;2M+ACN+H;M+ACN+H Multiple NA;NA;NA;NA;NA;NA;InChIKey=UWKQSNNFCGGAFS-XIFFEERXSA-N 628.3121 66.7 4;4;4;4;4;4;4 628.3955_26.5 12052689.1 6589222.6 0 40272506 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33061888 32596087.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34199951.6 25887633.8 28824741.3 7587312.1 69714362.7 31975438.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53009696.4 0 0 0 0 0 0 0 0 0 0 0 2318446.6 0 0 0 0 0 0 0 0 0 0 35551666.4 25218216.3 15437852.2 0 72749584.8 64367422.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34685114 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25376451.6 0 13236745.1 18696264.4 23950271.5 35485916 0 0 0 2545959.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23250957 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34795245.3 83110458.8 19297215 27722298.9 80181778.2 39665974.6 0 0 0 0 0 0 0 7117712.4 0 0 0 0 0 0 0 0 0 0 0 0 31186874.2 39670171 0 0 0 9123359 0 9146532.5 0 0 0 0 0 0 0 0 0 0 0 0 0 32748968.3 0 12195678.8 10792498.1 628.3955_26.5 C15752 Lienomycin M+ACN+2H Unique NA 628.3955 26.5 4 628.5135_26.7 1234027 0 0 0 2230861 12715867.1 2792171.4 3597777.6 2430138.9 8918555.2 6259229.3 2732476.3 0 0 2714096.4 0 0 664773.1 2924570.9 0 0 2165689.9 6151388.4 0 3605468.3 0 1254215.8 0 1867147.5 7235706.2 0 2402184.4 5870390.6 0 0 0 0 3949961.8 7239072 0 1393808 2706351.2 2598515.2 0 9857511.6 11089170.8 0 6927244.3 0 0 0 0 0 5181221.7 592788.4 2079877.1 0 0 5172786.5 8407357.8 0 3492238.9 0 0 0 1987518.6 4509111.4 1214639.3 4338094.1 0 3340793.1 2059936.7 3631458.7 0 0 12172960.7 0 2163258.1 3096085.6 0 0 11565580.6 1506401.5 1163769.1 3861816 2273452.8 4681703.7 0 5996034.1 0 0 0 0 0 0 3281658.6 5520395.3 5496450.6 3275205.5 5518987 0 0 0 3696526 0 1522401 0 1833373.1 0 0 1687284.9 3929412.9 1899400.3 0 1711440.7 1315269.5 9461053.8 2325117.4 0 3122890.4 0 2134327.5 7933610.4 0 0 0 0 0 0 0 0 0 0 0 2978309.8 0 0 0 2362333 5618277.9 4667190.3 0 4790619.6 0 6389109.1 2980876.4 0 0 0 0 0 0 3428843.6 0 0 0 0 5334523.2 2455427.1 2652436.5 2440464.3 3033907.5 0 0 0 5115555.4 0 0 13218243.7 1286724.8 0 0 3525080.5 0 0 0 1909405.3 0 0 3463627.9 15141341.8 0 0 3459213.8 4029256.9 3321372.8 0 2347527.3 3168512.5 0 3454427.7 4822261.9 2832763.9 0 1584408.2 2963449.9 4761645.3 0 0 0 0 0 3836155.5 10438129.9 2878951.7 2189787.8 0 0 0 0 7888621.1 3391323 12113968.3 0 0 2406921 1491814.4 0 0 4042290.6 0 2770791.8 5680276.9 0 12929631.3 1506759.5 0 1303995.9 0 3192418.7 0 3703763.2 0 1535005.9 0 1275048.9 2249620.2 0 0 4811916.4 2746356.3 2315479.1 0 2995802.1 3783402.4 0 2657507.2 628.5135_26.7 C15887;C15902 34-Dihydrorhodovibrin;Hydroxyspheroidene M+ACN+H;M+ACN+H Multiple NA;NA 628.5135 26.7 4;4 628.5345_56.3 0 7826386.3 4997566.8 5228036.3 3623145.2 1729535.4 1903257.4 1230489.2 1738652.6 0 1707104.8 1478468.4 2240157.3 1998616.2 1261162.4 1017917 2101793.2 2612652 1739201 1976551.3 753167.9 1798293.6 1930199.5 1190171.8 1524390.3 6486485.9 3776250.3 4177403.2 1897659.2 1733078.4 1764942.4 2193488.5 3936487.4 1626003.1 4344833 906805.1 1837256.9 1690740.4 6751453.2 1432717.7 0 2192501.4 1943111.5 3372799.8 0 1892809.9 1519139.4 1923318.4 4742471.8 5694532 7814172 9201530.5 5602167.3 7031788.2 1800052.3 1821094.9 1810516.8 1707494.1 0 1467108.6 2493067.8 3930532.6 2984615.1 0 1368079 0 2051960.9 2491425.2 0 2040790.4 1757198.7 2111607.5 1657701.7 2350227.2 5820806.3 4717345.7 0 1936620.6 2172185.9 2309784.2 1692019.1 1966702.7 0 1756940.9 1075766.5 1791699.5 1385372.8 2382315.9 680518.5 2359892.1 1851403.3 1421993.2 2657385.2 1571782.1 1551750 1660211.5 2038067 5693503.2 4768217.6 6565170.5 7076462.7 5656460.2 4947684.6 0 0 2441081.3 1848337.9 1737620.3 1999280.7 2156827.1 4359663.1 0 2168780.9 1875778.9 1799726 1569720.8 2153624.7 1406502.1 1865829.7 1961727.7 1796849.3 1075874.8 2205054.9 6469987.6 1330422.1 1922466.9 5088057.7 1731297.7 1578064.1 1527044.7 1722077.3 1748082.4 1914318.4 1605764.4 2010859.1 2132622.1 3048062.5 0 1676977.1 0 984466.9 1183907.5 1730814.2 2075918.9 1678758.4 1634751.6 6817777.8 6506527 7714190.7 7531234.4 8870634.9 3933763.7 2658061 1416311 3823881.4 1710788.7 2091003.9 1161667.3 2513932 2826453.5 2452325.3 1577407 2009122.9 0 2120795 2210964 2630048.5 1946958.3 1879066.7 1585607.4 0 1712377.5 1643181.4 4651439 4614748.3 0 0 0 1488490.2 1677202.4 0 1390366.6 1000300.7 1781335.9 1987367.1 1129731 0 1875540.8 0 3149774.6 1613672.8 0 2724509.1 1941282.7 1728696 0 6650384.4 6487298 5122405.4 7390977.2 5594082.3 6727046.3 0 1886899.4 0 1041029.7 0 1879656.8 1201600 1600385.8 969695.8 2272156.4 2936166.5 0 1827406.7 2224539.4 1695263.2 1125564.1 2599719.4 0 2072971.5 0 0 5694462.2 1647854.7 927265.3 1931332 4750827.6 1650007.3 1594143.1 1872346 4142924.1 1689037.2 1858287.4 0 2118591.9 1600314.4 1909941 3192644.9 1956252.1 1311195.9 2041769.3 0 0 5506286.4 6476014.7 2097878.2 628.5345_56.3 - - - - - 628.5345 56.3 4 628.623_55.7 6096119.6 0 8960718.7 7897763.9 8192554.8 10146252.2 10982374.8 10582231.3 11064337.5 9637491.5 11145314 11065392.3 10814703.6 11366773.8 9676028.8 11244713.6 9869326.7 11302030.9 10970236.9 10707539.1 8202134.9 7099326.7 10120835.5 9067816.2 11304957.9 8766284.1 0 9521566.3 8197558.5 10442145.2 10488796.1 12004257.3 10617285.4 11163827.2 11803651.4 9515011.4 10965147.6 10825362.3 10748662.8 10059624.2 10354426.7 11710930.8 7711205.4 10102243.4 9081951.1 11070834.5 10688150.6 8405864.9 7154704.9 8448983.2 6995565.8 6810495.3 8133796.4 9287836.9 8404004.7 12513940.3 10629847.6 10734668.7 11258903.5 8819592.6 9711292.7 8580974.2 11252433.4 10264905.7 10685432.4 11363535.6 12024515.7 10106835.6 9039493.8 8493497.4 10249684.3 10742105 9354495.4 11416101.1 8267338.4 8947918.7 10735363.2 8279854.1 10849982.2 11323158.6 8247791.7 11077314.4 12040155.2 11460907.1 8794738.4 10460586.8 10782444 8479733 10358127.5 10411205 11933722.5 10962994.5 9632076.5 10963716.5 11068174.5 9012112.6 9178561.3 8452469.9 6174037.4 8379984.2 8300581.2 8472869.2 10166492 11475024.9 7730645.4 9011539.3 11405229.3 10014587 11632808 11193788.5 11288819.9 11100142.8 9833110.6 10429465.1 11202841 6426905.5 9507819.3 8511561.2 11129757.7 12193332.7 8770184 8964940 11199313.7 8185601.3 10946982.3 8594286.7 12721673 8686503.9 10197787.1 11043421.5 10562677.3 7017598.1 11386430.5 11274106.3 11111304.6 10497643.3 10714688.6 0 10627013.1 10508721.9 10629502.3 9612231.4 7892194.8 8304678.9 11291909.2 10766337.3 8402391.1 8557365.8 8595539.7 7847812 8623586.6 5731242.9 10151111.1 9433658.9 7755178.3 11936290.2 10252138.2 10070623.5 9375326.6 12192143.2 9485617 10914949.5 10528345.7 10601367.8 9998726.4 11037087.2 9764790.3 10176760.1 9475913.4 11099499.8 10777549.3 10885365 9979565.4 8370605.1 5364012.2 8987422.4 11238614.3 11117194.8 8962071.3 8454812.2 10445308.1 11687358.1 10694082.1 11202247.6 8286859 10759576.4 10741746.9 11477728.9 11178682.3 9387596.9 9496905.9 10713454 8015245.3 9093072.8 11993925.6 9726573 9219276.6 9098346.4 8799023.2 7909324.7 7661808.2 8775172.7 9678489.9 12339342.7 10747228.9 10668181.7 11302524 9159365.4 9916174.2 9330705.5 8718856.6 9642105.7 0 8664989 8268937.5 10763895.7 0 10654372.6 7972214 10982412.5 11932429.7 11450004.9 9181157.7 8235835.3 10771021.3 11248629.7 12155632.4 10315632.2 10053423.9 9342212.2 10207172.8 8107025.7 11128072.3 10647900.5 0 10789070.2 8982663.2 11735652.5 10966897 10911341.7 10671869.6 11494409.5 10911873.2 9468316.4 5845703.9 7464933.4 8897359.3 628.623_55.7 - - - - - 628.623 55.7 4 628.6904_51.1 9492902.2 16790652 19503170.3 17435472.6 6070406.3 6322647.6 9383383.5 9672450.1 3182586 5371492.8 15514803 9072688.4 5909099.6 3070270.7 8525313.9 9467821.7 5945657.5 3684651.9 7859029.8 6725480.1 10223314.6 12320749.6 13538276.4 17255127.8 5495351 15436725.4 23200514.8 18776085.4 9259189.1 8471789.4 7935854.5 3967821.7 7848560.5 8777149.4 0 6272864.7 9279721.8 10018072.9 12765137.8 3504479.6 5818351.2 6187431.9 13433289.4 6033952 5812666.8 0 4090312.1 7962763.8 14316161.7 15496550.6 11944216.4 13304735.7 14218406.5 7177365.7 14305647.5 7140510.8 0 14478624.1 1051271 15793402.1 10001510.8 4895086.6 11547466.5 8734979.4 0 0 14620684.8 14395727.9 8375379.5 10148583.9 8651430.7 6039928.7 8369616.1 14493289.6 10050977.1 12336476.1 6387413.6 16669019.1 9347514.6 425914.6 8152203.7 1831658.9 0 0 11781988.6 15784406.7 5161743.1 9562946.6 8688724.9 9415758 0 6520567.7 11636244.9 10410917 9770977.4 5508393.5 13791906.1 15318323 17830760.5 7427642.8 11307496.3 18466660.4 13830419 0 10601893.3 16368740.7 0 5037739.7 14360974 3408731.7 8729989 10522962.6 12133768.2 2906649.7 4794191.6 14814118.1 0 14814859.3 12386778.1 7411547.3 12355241.2 0 3147164.2 14947036.4 1927317.2 0 0 13258387.1 0 5526770.7 12087640.7 13121190.8 0 1758038.9 13413622.5 5418162.3 1407782.1 0 6367752.4 3785779 10159385.4 5824871.5 13288459.2 6968100.3 0 0 7741546 7111881.3 5605322.8 14172553.7 14342634.8 17063090.3 8171867.8 8478174.3 0 0 11812393.4 7401120.1 8654723.9 4821981.2 8952241 2472424.4 11557397.1 5658816.2 14588990.8 0 8620700.2 11447380.5 0 8420871.9 5507490.3 15152447.7 8586946.1 13309207 24656312.8 20424804.8 12980794 0 5649937.6 11300562.3 8129356.7 3230249.2 7372946.1 5818999.2 8560877 11516334.2 0 9928377.2 1875378.1 6651985 6352764.1 6028141.5 8037718.7 7523123.1 1781311.3 5539418.3 10472343.7 6666041.6 10070333 14133216.5 13328291.8 11588353.8 5834766.2 0 0 0 9420551.5 11289713.4 12376251.6 12890970.7 13151396.4 11459082.3 16505255.8 16052079.8 7671863 6950225 16112776.2 2624915.9 13514208.2 17016692.1 3655328.9 3456611.1 17379069.6 11212170.1 3683320.3 8067548.7 4845147.7 0 8302902.3 5306893.9 2829048.5 8252941.7 0 3670780.6 0 3845837.8 8970678.6 0 11677948.9 2491420.9 3153934.3 6836839.4 7536260.8 17512532.5 16797158.1 10965821.4 5953316.4 628.6904_51.1 - - - - - 628.6904 51.1 4 628.7302_57.1 0 0 0 0 0 0 11084571.6 0 10938691.7 0 0 990253.5 6828717.5 0 2389084.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2076140 0 9268682.4 0 8009623.6 1645370.3 7544750.2 0 0 10377133 0 0 7744580 0 0 0 14323939.5 0 0 0 0 0 0 0 0 0 0 0 0 2496276.7 0 0 9660078.7 0 1264921.1 10582098.9 5960427.8 15792973.7 0 0 0 0 0 0 0 0 0 0 0 0 7220064.6 0 8079722 1447476.1 13660868.2 0 0 6103988.5 0 0 7002878.8 7134777.3 0 0 0 0 0 0 0 0 0 0 0 0 14278981.1 0 0 1874926 0 0 3234349 5278723.9 7848530.3 0 0 1611490.4 0 11403352.6 15174081 7749949.8 0 0 10107752.6 7755593.7 0 6266372.4 9158090.2 0 0 0 0 0 0 5937633.2 9202205.1 0 2065123.2 4670737.5 0 0 229076.2 3362222.5 0 0 0 5715048.8 8978242.2 0 14257936.6 10804823.6 0 9951455.1 0 0 0 2031800.9 15622056.3 0 5523221.1 0 0 0 0 0 2262605.6 0 1231547.2 0 0 17890781.6 6394337.7 7510491.5 0 0 0 0 0 0 9910715.5 0 0 8584090.1 10564090.1 5022879.3 0 0 0 5419677.3 0 6551877.7 0 0 10888481.2 0 0 0 5905653.9 0 0 0 0 0 0 1141124.5 10635154 17322130.5 7551556.4 6995958.2 0 0 0 0 0 0 0 0 7378181.7 0 0 0 0 0 0 0 0 1005535.1 0 0 0 0 0 0 0 0 0 0 7432204.2 0 0 0 0 7492197.2 7395452.6 0 0 0 0 0 628.7302_57.1 - - - - - 628.7302 57.1 4 628.9035_63.2 0 2116430 0 0 0 1078290.7 1915899.5 2077182 0 0 807376.2 3262033.4 2910649.8 0 812792.6 2050509.2 275438.8 0 712859.4 1685264.6 0 3840241.6 1709482.1 2669671.1 0 0 0 0 0 1467786.8 1556941.2 0 285428.3 2933061.6 5499709.7 1600855.1 0 303042.9 834010.1 0 546099.9 0 1096117.8 623431.1 1638327.2 240485.6 0 0 0 0 0 1616858 0 958372.1 0 540669.4 3450866.5 0 1113654.4 1601526.8 670670.2 1359458.9 1195019.1 980386.9 1900637.5 0 3452665.1 1890622.3 0 0 704586.1 0 0 0 0 1546896.7 1080304.1 0 0 0 0 650831.4 0 3800948.7 1004417.4 5287766.2 1854895.6 5843807.2 0 1763892.7 2340356.3 759490.8 943837.5 617587.1 0 2585461.5 263599.7 0 0 1047986.6 3216364.4 519064.6 0 4871868.4 438971.7 709636.3 0 0 2021986.5 0 1437932.7 610949.1 1064189 979468 807854.9 1369963 2977882.8 908859 1002850.2 1323275.3 1080400.4 2189159.5 2013560.6 0 0 1944685 0 1619038.2 3253546.7 2634943.5 790268.5 0 0 0 1462521 1238068.3 1838830.4 0 472042.2 2658950 1817162.3 0 691566.8 566017.9 1676650.5 0 0 0 7211589.6 2256434.7 5243577.7 1809036.2 1351388 566261.7 0 5257227.8 0 284876.9 0 0 0 0 378013.4 1399391 0 2199076.4 0 0 785343.2 1143303.3 1630442.2 2081522.1 1416574.8 0 1384721.9 155158.4 0 4500901.2 1384709.3 1852106.6 0 435361.7 703180.9 0 331212.1 0 1914293.1 0 801442.4 1507930.6 3287697 0 0 0 2148869.3 996996.6 2074315.7 0 1790824.4 3600301.6 1690772 0 0 1982981.8 3651891.2 1881451.9 1561970.9 685723.6 419882.7 0 569268.9 2522646.8 0 354998.6 747436.7 701973.5 910529.5 2937490.7 782665.5 6422225.1 0 0 0 0 2927063.7 428280.9 3438330 2367855.4 600640.4 0 0 0 248850.2 1471919.7 0 353833.7 2119400.9 764046.1 0 0 3660059.5 0 1640648.4 2176515.4 690974.5 1466947.2 0 628.9035_63.2 - - - - - 628.9035 63.2 4 628.947_50.6 0 3898792.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304488.7 0 0 0 0 2059476.3 0 0 0 1605996.6 0 936618.1 0 0 0 0 0 538175.7 0 0 803278.1 1573815.8 1667749.4 0 0 0 1469278.7 2126548.9 3046573.1 1371628.1 1098689.4 0 12588.5 0 0 0 0 338877.1 2556430.5 2572055.8 0 2388551.9 1531757.3 0 0 0 0 0 1912825.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2346102 0 0 0 0 0 1680717.7 1045295.6 0 506602.8 0 2596903.9 2410655.9 4223757 0 0 0 0 0 0 0 0 1323685.4 872035.9 0 0 0 0 0 2981766.9 0 0 0 0 933878.1 1142776.3 2610556.8 847008.2 0 0 934158.1 0 0 0 0 1515811.3 0 0 0 0 0 1131612.3 0 0 1816692.3 0 0 2296834.4 0 0 0 0 0 0 709548.8 0 0 0 0 0 0 0 0 0 1390889.4 1243276.3 1143112.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1630935.7 0 0 0 0 0 0 0 2673801.1 4115687.7 0 0 1100220.5 0 543429.4 0 0 2863152.1 0 0 0 0 0 0 0 436770.1 0 0 0 1056535.4 0 195016.8 0 2483491.1 0 2031636.9 0 0 0 0 0 0 0 738552.9 0 0 459550.8 0 0 1749388 0 0 0 1632693.5 1739812.1 0 1159899.1 1809988.7 0 0 0 0 0 0 1795430.1 1639948.8 1535004.4 0 628.947_50.6 C18398 Dichlofenthion 2M+H Unique NA 628.947 50.6 4 628.9871_60.8 10002866.3 0 0 0 8580788.9 7807525 4361272.4 4297266.2 6062510 6842798.5 4316147.2 5793828.8 5861960 4646440.5 3611316.5 6230396.1 6759535.5 7021886 5511791.6 5778159.5 6936210.5 7215227.9 4456379.5 4987934.2 10479183.7 0 0 3703862.6 6577013.6 10829115.6 6036158.7 8593897.9 5419236.3 3755209.2 6416054.9 4590880.2 6645938.3 6587205.2 4239719.1 7086542.5 12505127.2 6701667.2 8385066.4 10069997.1 5961800.8 6111789.2 10927701.5 9692331.6 3396620.9 0 0 0 1042446.4 0 5728591 10269851.8 6020599.9 7250749.3 7792461.3 4941813.7 9541985.1 4680834.4 5890449.2 4296521.5 5168939.2 9002392.7 9352178.3 5283976.9 12605180 8374298.3 7298533.8 6084142.8 7533184.3 8244295.5 0 0 6712085.1 5665703.2 6099185.8 7599172 6089842.6 4652901.3 11604910 5502494.3 6095579.4 5449645 6562113.2 6156858.5 8390759.3 4148053.7 5301956.8 6663726.3 4061874.9 10141200.5 9180593.8 4180749.7 7958749.3 0 0 0 0 0 0 3520247.6 8519656.1 5284905.4 7622047.3 6419101.1 14145474.2 11417629.2 6831108.1 6015319 5588877.8 5806386.9 9935626.7 5266709 7374327.9 4171718.2 5650133.3 6731536 5012180.1 8608333.2 8788876.5 0 8330211.1 8730368.9 9935200.4 5727640.7 3843836.7 4056295.3 4540182.8 6121713.9 7748797.6 6119663.8 6283018 4008712 4050746.9 0 5801934.3 8972200.4 5523092.9 7566148.2 6294291.7 5540555.3 5208897.1 6291529 0 0 0 0 0 0 0 3964382.2 13168220.4 4486998.8 9453775.4 6569280.3 4610785.3 11601794.1 10641622.9 8167770.1 6242328.8 8447033.8 9291280 6927333.8 9629680.4 6655743.4 4622450.8 5948362.3 4736479.8 5923657.9 6751258.7 0 0 5108309.2 8070207.1 4308767.5 5082519 6990495.3 7457639.8 5721125.6 4287131.2 6618170.9 3308847.8 7073820.2 3490601.6 5095536 4700268.3 8253126.2 5046307.7 4970734.5 5814261.1 6133144.5 7163759.5 5526553.1 0 0 0 0 0 0 8137748.6 4391786.3 3889495.7 4181850.6 4715241.5 6344546.9 5547961.1 10510362.8 8327198.7 8769881.5 5076748.8 6570389.9 8377596.4 7462492.7 5189882.1 4713846 8627841 6298813.2 7382298.8 8215851.6 1397857.2 0 8335987.8 5526355.3 7818869.6 4879713.9 4495513.8 8335023.9 7056601.9 3338889.7 5592471 5182725.1 0 8275929.7 5958503 4067938.1 9684863.6 7896635 4493399.1 9248123.9 5759317.1 0 0 0 7949187.9 628.9871_60.8 C18813 Tri-allate;Triallate 2M+Na Unique NA 628.9871 60.8 4 629.155_63.1 0 2842772.9 0 0 1506619 0 754392.3 703420.4 2718333 0 438716.2 700895.7 1656940.4 0 564253.4 1271037.4 328902.3 0 1309768 0 0 0 1385461.8 628143.8 0 0 0 0 0 0 0 0 0 540698.2 0 470281.3 1264085 0 975990.6 0 0 667743.2 0 6018497.8 0 1040674.1 0 0 466909.6 0 0 2176495.9 0 0 0 1017493.1 139289.6 0 7064.4 410747.9 0 742195.5 0 895195.4 3701403.8 1449426.5 0 707173.5 0 0 0 0 0 0 0 0 0 0 0 470737.5 2413195.3 500712.9 0 573843 764212.2 1682044 0 0 0 2210336.1 1061221.2 0 0 423610.2 3846956.2 962620 0 0 0 0 0 0 0 0 0 985798.7 0 0 2368237.4 0 643359 889507.8 0 0 0 0 0 570243.2 0 0 519272.8 0 0 840809.5 0 0 0 2132620.6 1062139.6 0 1012868.6 0 2744693.2 0 6435954.8 779659.2 857458.7 0 1683818.5 897877.1 450198.8 0 862303.6 0 0 619405.1 1740900.6 955531.2 0 0 0 0 3053148.3 879428.7 0 0 1255869 484435.5 0 2891779 0 2003865 0 2133165.6 0 0 0 0 3834412.3 654872.4 0 187265.9 0 0 0 3343912.8 0 657955.4 0 0 0 0 3212797.4 0 0 0 0 278383.6 0 0 5313.2 1953114.1 0 0 0 116621.2 0 0 1147977.8 2586759.2 0 0 0 682853.9 643510.3 485047.9 0 1135919.6 0 0 0 598783.1 0 1037623 0 172932 0 937696 0 2502077.8 0 0 2019797.3 570917.9 0 590608 4340563.2 789709.3 260309.1 0 0 0 500896.1 4054244 2974989.9 0 0 552528.1 0 0 142403.8 0 1259543.5 236267.9 0 1274715.4 0 629.155_63.1 C06889 Ceftazidime M+2ACN+H Unique InChIKey=ORFOPKXBNMVMKC-DWVKKRMSSA-N 629.155 63.1 4 629.2465_78 2315080.3 896148.2 1417730.8 1030441.8 2735795.6 2198219.5 2065798.9 2630838.8 2627544.6 0 1717302 2244315.7 2556892.3 2305152.9 3027589.7 2756201.8 2063976 2752376.2 2510809.1 2219561.9 2315128 3590383.2 2215493 1865806.3 3488194.7 1192612.6 1011008.3 2104290.7 3411620.3 1285776.6 2503330.5 2500280 2431233.9 2005607.9 3132248.5 2270465.3 1668699.1 2777778.1 2339982.1 1681740.5 1587588.2 1953371.3 1900965.7 2161010.1 1990347.8 3058184.6 2585744.7 2209147.9 953471.7 1015109 1069369.7 0 705806.1 822553 2579483.8 2264995.3 2540820.4 2292391.1 1740345.4 1725651.3 2747117.6 1776088.6 2201221.4 2551585.3 2723349.4 3377430.8 1993312.3 2667635.9 2365908.5 3290210.3 1546182.1 2745497.5 2307669.2 2373809.3 1528331.5 820625.1 2325168.3 2613600.5 3130263.2 2552692.2 2052653.3 2958957.2 4317045.4 2110279.7 2043502.4 2196577.6 2246756.7 2237118.8 2322999.5 1714185.1 2664055.3 1883494.7 2124463.8 2489756.6 1832657.7 2524871.4 2015097.2 1599370.7 712115.5 0 0 1040685.6 1003952.5 1978940.4 2841373.2 2144683.8 1894289.3 1778480.8 2461547.1 2525488.3 2597098.1 2552723.5 2337254.3 3718231.8 1779223 2875463.9 2027893.2 1614417.6 2409918.3 2060313.1 1926704.6 2086107.7 1905160.7 762668.3 2410415.3 1873910.6 5063287.7 2405800.4 1375939.5 2213323.7 2114755.4 2080353.2 2224490.9 2986037 1872931.2 1884303.3 2541991.9 0 2005158.2 2210608.8 2510109.9 2637752.6 2535167.8 2116387.6 3132867.1 2302664.1 2776376.5 1807310.9 0 0 3929337.5 0 2034232.4 1075045.9 2044681.2 1573765.1 2416560.2 1481725.2 1131443.4 2363026.8 2374378.4 2565526.6 1005165.3 1744995.6 1998049.4 3460924.4 2551507.9 2432057.2 2550893.1 2951816 2284767.2 2382091.3 2661352.7 760471.4 380347.8 1832439.1 2016990.2 2489581.3 2593750.1 3071662.3 2077042.5 2343299.2 3340288 2072868.3 2045955.9 1630306.2 2365150.9 2704736.1 2808746 1865417.8 2169906.8 2015867.9 2091598.3 2398358.9 2800662.1 1959158.6 2500021.8 1276734 0 0 963023.8 784930.4 2685959 1945324 2609615.1 2770644.6 2651461.3 2846793.8 2941961.1 1455799.1 2551990.4 2514179.7 2102749 2843460.5 2808160.5 2587527 2592595 2273737.2 2845238.5 3086587.1 2328631.7 2949228.4 1096949.8 926417.8 2127949.7 2849375.3 2415839.8 2402162.2 1983105.8 2752729.9 2404407.1 2266595.1 2463489.6 1885905.8 0 2087672.8 2312995.2 3073162.8 2092483.6 2366040.9 2585365.3 2525124.5 2000800.4 793934.3 425166.4 827792.2 1908782.5 629.2465_78 - - - - - 629.2465 78 4 629.3731_24.1 0 228085 0 0 904653.5 0 5896248.3 2811062.9 263116.4 200875.7 1132099.8 1332683.6 119209.2 134350.9 921462.1 1167776.8 483152.5 159350.4 142937.5 144358.8 146025.3 5957725.4 5244366.5 1339402.3 159054.1 614430.1 0 3236528.3 272565.8 183565.8 402961.4 270388.4 460437.6 2558176.1 322763.8 165123.8 158803.6 1852285.9 5504567.9 170833.1 1180816.6 163660.8 0 1805161.3 1351002.5 2463706 126382.7 121068.8 0 721094.5 0 429901.1 0 429502 329853.7 86217.6 646193.4 0 1131807.1 696608.4 56045.3 3435946.8 530934.6 5064079.8 2097649.5 17433.4 4767.8 3012302.7 7480.2 0 0 0 0 0 944193.1 595820.2 4004188 3255801.3 0 67241.3 30721.6 3943153.9 16078.3 984667.6 1224214 2670379.5 0 3152336.3 0 1896853.9 6134850.2 0 0 680682 0 2893875.6 0 300022.3 407563.2 209891.6 0 934741.3 76870.4 1381098.7 0 4465724.5 0 0 0 0 930888.1 5073672.5 0 2035803.2 0 1151031.8 0 3999296.2 3249178.2 0 2023303 0 0 116804.3 15832.8 0 0 845470.2 2193292.1 891227.9 2652547.4 0 0 686521.6 0 4475043.3 1797692.5 0 4448532.4 1092369.5 1484331.4 0 1289836.4 0 0 0 83795.5 159397.6 0 410098.1 1015413.7 0 9359304.6 448354.9 1115428.2 1427802 413340.8 1842677.6 0 0 410534.5 0 1167741.7 0 0 0 0 0 3407912.2 2659568.2 1833723.1 2003138 879470.1 0 678136.5 436247.8 406618.6 818359.2 0 0 0 0 1287502.1 0 4780229.4 0 1010258 0 789108.6 0 869865.5 912216.3 0 0 0 1139866.8 504699.3 605345.7 0 0 0 148801.1 0 1403715.9 2457967.1 4481724.9 1937469.7 423446.8 1712561.8 0 0 952525 0 1209051.7 0 1117188.5 0 646057.9 0 0 0 0 0 0 0 0 1362283.9 3757728.2 612823.5 0 0 0 2062165.6 0 0 0 1822594.2 0 0 0 931420.2 0 958422.9 771735.4 1164873.8 0 0 629.3731_24.1 C12871 Lopinavir M+H Unique InChIKey=KJHKTHWMRKYKJE-SUGCFTRWSA-N 629.3731 24.1 3 629.4008_26.7 2418149.3 1419464.2 6358388.2 5684036.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4467320.6 4044856 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5994658 3458501.4 8033192.2 1383038.6 5430731.4 5491772.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6332406.1 5220039.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6455972.3 6025129.7 2042528.5 2251518.6 7301549.3 5318158.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8494609.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7569276.8 5392872.4 2414709.7 4697519.9 4460992.4 8655444.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3185180.1 4875718.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5363948 0 8286343 7510045.8 2308833.2 3153336.2 6326831.3 6325955.5 0 0 0 0 0 0 0 4721625.1 0 0 0 0 741323.3 0 0 0 0 0 0 0 6667970 6442411.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5801485.3 0 0 0 0 6730374 6845096.5 2150734.2 2454727.6 629.4008_26.7 C06630;C08553;C10015 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;PM-Toxin A;(4R12R20R28R)-4122028-Tetrahydroxy-2101826-tritriacontanetetrone;Zizyphine A M+2ACN+H;M+2Na-H;M+NH4 Multiple NA;NA;NA 629.4008 26.7 4;4;4 629.476_25.4 0 1534341.6 0 0 0 1184993.5 0 0 0 0 4527987.3 0 0 0 0 0 0 0 1007718.6 0 0 0 0 1592478.5 0 0 0 2952845.2 0 4662205.8 2465710 0 3660969.7 0 0 2755987.8 1723090.2 0 605179 0 0 0 0 0 0 0 0 0 0 0 1010274.8 0 0 0 0 0 0 0 0 0 0 1423495.4 0 0 0 0 0 0 0 0 2581010.7 0 0 0 0 0 0 0 0 0 647890.6 0 0 0 1558019.4 471733.6 2109812.4 0 0 0 0 908973 0 0 0 0 0 0 0 1393377 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3885699.2 0 1677496.5 2723043.7 0 0 0 2001306.1 0 0 0 0 0 0 1164040.6 0 0 483697.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315563.5 0 0 0 0 0 0 0 0 1834824.4 0 1217455.5 0 0 0 0 0 0 0 0 0 0 1177913.8 2778879.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3447060.5 0 0 0 0 673270.7 0 0 0 0 0 1327222.3 0 2380613.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 782674.6 0 0 0 0 0 0 0 0 0 0 1643110.7 3014046 0 0 0 0 0 0 699878.4 0 629.476_25.4 - - - - - 629.476 25.4 4 629.7131_55 0 0 0 2746101 1769695.6 1546840.7 0 1152442.2 1473481.6 1867449.9 1694040.4 1572088.1 1682832.5 2111218.1 2620594.1 1183776.9 0 1572714.9 1200263.1 1523895.5 1865121.5 845611.9 1816350 1290789 586770.5 0 0 3113686.7 1826076.4 794185.8 1978813.1 1892541.1 2557618.9 1030071.4 3775366.8 1170909.1 2722307.2 534082.7 1643061.5 2490328.4 0 1544912 1451521.1 1207603.4 1466205.3 1458484.7 1143122.3 267134.6 0 0 0 0 0 0 1389311 1673436.8 1668024.3 4343055.5 1600422.7 1369854.7 2876371.4 2472454.4 2368633.9 1268656.6 2351667.3 1235049.9 1587523.2 1694389.1 1366824 893183.6 1880848.9 1263131.9 1045393.8 861235.2 0 0 930321.8 1705946.5 0 2184445.2 456253.7 1808767.3 1349736.9 997280.7 1242481.5 1266590.9 0 1192439.4 1395680.9 0 1571644.1 0 1597270.9 0 939406.9 0 1801860.7 0 2638035.9 0 0 0 0 1527213.3 934508.6 0 2147018.2 769596.4 1128769.4 2482931.3 2189646.8 1723801.8 2226603.9 0 1589858.5 1859850.6 0 1207607.2 934197.8 1224989.1 1069314.2 1624628.1 1949260.8 0 1714237.1 1848486.4 3886536 1165535.3 1471941.3 1661619.5 1185882.7 0 1389664.4 1788123.1 2209421.7 1424191.8 0 0 821880.1 0 1006299.3 1105579.1 1383955.4 0 850134.1 2047135.1 0 0 1131222.2 0 0 0 3483014.3 2004716.1 0 3539009.1 583652.7 1217527.1 0 1251867.3 1866276.8 1437417.6 635788.3 0 1863685.7 2185007.7 1859107.8 1270600.9 1807472.9 236111.4 882833.1 1166393.7 1177897.6 0 0 751587.7 2498605.1 1647183.8 2120516 1375737.5 1522697.1 1602238.4 1035901.7 1156177 1896509.1 1857311.6 1310334.9 1735450.9 2003524.2 1274873 1449772.4 1567087.7 1047441.4 1824240.5 1614785.6 1629031.5 0 0 0 0 4190200.4 0 0 1011012.3 1745921.6 0 1482943 0 1384231.7 0 0 1470303.2 1883838.5 1289438.8 1841706.4 1122489.1 1629212.9 2367996.8 1259212.9 1756927.8 0 1919078.3 0 0 952792.2 1491579.5 3841664.1 1396361 1080074.7 1123521.6 1831421.5 1501423.3 1097304.1 0 0 1167771.8 0 1258820.4 0 1269306.4 1155824.9 1456070.1 2098124.2 0 2424415.3 0 1225827.5 629.7131_55 - - - - - 629.7131 55 4 629.8607_64.3 24272707.3 13812339.4 14656235.9 20105591.1 20820949.9 22146451.9 21152923.4 24418194.2 30261761.4 27934794.1 25794308.5 26318885.2 22843009.8 25487182 27140485.7 23030217.5 29671721.1 26713292.5 27317260.4 28953392.9 30144567.7 28040647 20670161.3 23001691.3 25327918.2 19382995.5 18940536 20856436 26004876 28013462.7 22854144.4 23811741.5 33222336.7 25897618.4 26678451.6 25420804.8 32619522.5 23200429 25123003.2 24589515.9 29250589.6 32353917.4 25541369.7 17751040.7 25124271.7 24630683.3 22093841.5 17042352.3 19573145.4 23189239.5 12411289.2 23400604.3 17235618.4 16745628.8 27132029.5 24176666.7 25944384.1 24613214.4 26895267.6 20637911 23045592.2 25135391.2 25070593.8 21243643.7 23268843.5 32774400.2 22026996.8 19971781 24698947.6 33188057.5 27094869.6 27045455.8 22093408.8 33814473.4 19678007.1 15327226 31246297.8 22358324.3 22786888 24799831.2 23521967.1 21132246.3 31041674 26437782.9 21770681.7 23642789 27721172 30598890.2 24287422.1 21139331.1 25165792.7 30520114.3 17974695 28320193.3 23382531.2 22621418.8 24396964 16608883.1 17048534.5 17705836.9 18911233.2 17164629.7 17363493.3 26494883.7 23696954.2 24123881.2 29343361.6 25305997 23244979.8 25559911.7 23265403.4 29130902 30106428.4 23731936.5 24540817.8 24171683.4 23232272.8 28473900.4 28599658.4 28010234 24672409.5 28405219.9 26085050.8 17847535.4 30292537.9 26841474.5 18877747.2 24092833 30542407.5 24454865.9 28514225 31507758.9 24308025.7 24962600.6 33025759.5 25440901 28013929.3 6746140.3 24135058.8 25452662.2 25903612 23603034.1 20268430.5 23748684.6 24546525.2 24951946.4 16489240 17292206.9 24228343 15242095.8 18747509 17389782.2 23218901 25303746.6 18784033.6 31270688.4 23317936.1 22093893.8 19039238.5 26325530.4 24118478 25006061.7 26120125.5 25948039.3 28607339.6 30867375.4 30182943.6 26115068.1 32086241.2 23260882.3 26128900.1 31267616.2 26167183 23908155.9 17373923.3 27502929.7 23399772.8 29066550.4 24087306.6 26599832.7 24165497.2 29015174.7 26623270.7 20103805.7 21084963.3 31604062.6 22223029.7 36144263 21811759.3 24827481.7 23586429.4 28241889.5 24117237.9 22393611.8 21252357.5 25695880.8 20641356.6 13589863 14770783.8 15378242.9 20146272.2 17270977.2 26502069.7 25450341.2 24768461.5 28656214 21867045.9 30041169.6 26293535.8 24080147 30685446.2 24001270.1 21888899.3 24501560.9 26623265.2 21890056.6 28801088.2 28854506.3 23086194.4 28452822.5 29193216.3 26052730.2 18836375.3 15471671.9 23003467.4 20633624.7 31222572.1 26208533.3 24049200.7 25975201.5 26693412.7 20888225.1 28024509.3 26075597.7 11630867.2 28221263.7 26486605.9 22631128.1 27892371.5 22647053.7 32311339.8 26296772.1 28071012.4 18418650.2 19941423.3 13050783 25172636.8 629.8607_64.3 - - - - - 629.8607 64.3 4 630.3638_65.5 381941.6 3479404.7 825212.9 2011227.8 472248.1 851416.7 964372.5 2331783.6 1588728.7 975798.4 1290418.6 917827.4 1389131.9 891467.5 2748188.7 1068482.9 940714.2 1591299.1 1301555.5 1074104.5 1160421.5 1247456.4 324071.7 1509853.2 1076679.5 6150731.2 864263.7 1086520.3 1251381.8 1325972.1 1455137.1 1110088.5 1411701.7 908787 1406122 1041928.7 1306422.6 1054154.9 3175919.4 1266538.1 1341907.8 1195616.8 1521664.5 875992.6 1039828.4 892805.5 911814.2 2524534.2 1839277 834264.2 2795332.8 2156945.8 786048.3 845791.2 920246.1 987774 978005.6 1028889.3 910021.5 1056352.3 1572865.2 948563.4 817983.9 1573657.5 4206967.7 948216.8 1225504.6 1056731.4 1390790.2 1495442.6 1660773.3 938107.4 1820895.8 1061963.5 841636.8 7105680.6 1072220.8 1072116.5 999865.8 1059589.1 900901.4 1305130.8 1045313.4 1010323.1 916097.7 916064.3 1454152.9 2597609.2 1201112.1 1339235.8 1411992.4 885011.8 1331686.2 1400934.1 947048.8 991284.4 2000090.1 801984.9 4472470.1 0 0 1184859.4 975290.2 883404.3 716901.6 667449.9 842634.1 1299080.5 1905239 792127.1 750852.1 1351175.7 1117967.6 741499.5 759664.7 1589486.2 1496974.3 837153.8 962629.2 936643.6 762236.9 1403541 1893784 2561250.4 1885280.1 798469.6 2017783.7 764580 2543619.9 1249675.4 2794591.7 933294.8 872713.8 1612887.7 1401803.1 840066.4 952158.3 0 1746934.5 1182334.5 862549.2 1701387.2 606049.7 1410282.2 7103887.5 1500191.4 4080031.1 2881166 0 0 0 847999.7 839650.8 1101695.1 4762656.4 1121035.8 890091.9 1915336.8 922678.3 1430622.6 954295.6 804234.3 883194.7 1077289.5 1212009.4 1651846.6 1233934.1 1084660.6 1042688.7 823663.4 974397.8 1074169.3 1145398.6 7121383.5 1164183.4 1266928.4 995555.9 1129762 1786019.7 951296.5 1209921.2 2687114.6 890529.5 1524898.2 0 917769 2515275 915476.6 1004406.8 1116447.3 1100433.9 1055167.4 896879.5 697655.5 1083621.2 2062360.7 0 1788830 2616794.8 3525301.8 0 2243218.6 872407.3 912318.8 691197.6 4411726.3 1660488.9 1812233.2 2949225.7 656249.6 1362984.8 895698.5 1874593.7 1732530.9 749020 589119.2 932249.3 787410.3 803380.6 958547.9 1119208.1 858638.2 3950693.1 1007312.9 768295.9 1827815.3 752165.4 761589.4 728506.9 1314546.9 1362872.6 752654.7 862796.7 1331514.9 0 821286.8 733923.7 700285.9 775638.8 842206.3 1348100.6 880307.2 710612.6 4820577.5 2833316.4 0 2807298.5 630.3638_65.5 C11955 Avermectin B2b aglycone M+ACN+H Unique NA 630.3638 65.5 4 630.3827_32.3 0 0 0 0 0 0 3490781.8 1331152.6 0 0 0 0 0 0 0 0 0 0 0 0 0 3017945 3150208.9 0 0 0 0 0 0 0 0 0 0 398410.4 0 0 0 0 4302135 899252.2 0 0 0 0 0 667752.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 882339.9 0 2381651.4 0 0 0 0 0 0 0 0 0 0 0 0 0 1325113.8 0 0 0 1268467.3 0 0 0 2018452.1 0 0 0 0 2548780 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2056405.1 0 0 0 0 0 2303556.4 0 0 0 657175 0 2030023.4 0 0 0 0 0 0 0 0 0 123661.8 1722890.2 207793.5 1276657.3 0 0 0 0 0 1397335.7 0 2663394 0 0 0 0 0 0 0 0 0 0 0 0 0 8573112.5 0 0 957434 0 1860526.6 0 0 0 0 676874.1 450457.5 0 0 0 0 2657080.1 1883153.8 1535408.3 1569068.8 0 0 0 0 0 0 0 896709.9 0 0 1125118.2 0 7444283.7 0 3155860.4 0 259925.6 0 0 461198.3 0 1532466.7 0 0 0 0 599678 0 9673169.7 0 0 1167044.6 0 3346778.4 0 0 773053.6 0 0 0 0 0 0 0 0 0 894734.6 0 0 2205184.4 0 0 0 0 0 1198687.1 1087946.7 0 0 0 1113872.5 0 0 0 1024291.2 0 0 0 0 0 1359955.9 0 0 0 0 630.3827_32.3 C06528;C09149;C11379;C11635;C13898;C13902;C16735 Cinchonine;(9S)-Cinchonan-9-ol;Eburnamonine;Vinburnine;Cinchonidine;(8alpha9R)-Cinchonan-9-ol;10-Deoxysarpagine;Sarpagan-17-ol;1-Palmitoyl-2-(5-hydroxy-8-oxo-6-octenedioyl)-sn-glycero-3-phosphatidylcholine;1-Palmitoyl-2-(5-keto-8-oxo-6-octenoyl)-sn-glycero-3-phosphatidylcholine;Corynantheal 2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;M+H-2H2O;M+H-H2O;2M+ACN+H Multiple NA;NA;InChIKey=KMPWYEUPVWOPIM-UHFFFAOYNA-N;NA;NA;NA;NA 630.3827 32.3 4;4;4;4;4;4;4 630.4783_45.3 0 2594123.9 845910.6 3785301.8 0 0 0 0 0 0 1843203 0 0 0 0 0 0 4014968.8 0 0 0 0 0 791376.9 0 3570987.8 0 0 0 1774406.2 0 0 1064252.4 0 0 1403661 333075.6 0 0 0 0 0 0 0 0 0 0 0 461546.7 1415196.9 0 0 3255537.9 625876.4 0 0 0 0 2416337.1 0 0 4223015 0 0 0 0 0 0 0 0 231236.9 0 0 0 3921823.9 2894692 0 0 0 0 0 0 0 0 0 0 4762927.3 0 0 0 0 0 0 0 0 0 0 0 881321.4 0 0 2738205 3905784.7 0 0 0 0 0 0 0 0 0 0 0 327215 0 0 341799.1 0 0 0 357227.6 0 0 0 0 0 0 3672905.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4290704.1 1596156.3 0 0 0 1162803.2 0 0 0 0 0 0 0 0 0 0 362992.7 0 702280.7 0 0 0 1752193.3 0 0 0 0 0 2553682.3 0 607191.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5058427.6 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 1556895.3 0 0 0 0 388318.9 0 0 0 0 0 3046135.3 0 0 630.4783_45.3 - - - - - 630.4783 45.3 4 630.5754_56.4 0 7087265.4 9173632.9 7963543.5 7292638.5 3484270.3 2224941.5 0 0 3052512.5 2451192.4 0 0 0 0 2514530.1 2546836.6 0 2991741.8 0 0 0 0 0 4111420 10260248.4 9587491.4 8419540.1 7096864.6 0 0 0 1871518.3 2614531.2 0 0 1794481.3 2600863.7 0 3211745 1740641.2 3538392 3789839.2 0 0 3172167.2 0 4599760.4 6870135.3 7732554.9 10339506.7 11232392.9 9147724.5 9529514.7 0 0 0 0 2409384.1 2284223.4 0 2679730.2 0 0 0 0 3405594.7 3103804.2 0 0 2641924.3 3373175.9 2771913.4 0 8925274.4 8983086.9 0 0 0 3452374.8 2693577.8 0 0 2247397.7 0 4490628.6 0 0 3317979.5 3921477.6 0 0 5438840.4 2484847.2 0 2631652.5 2046271.7 7594814.2 7281207.9 9224370.3 7929749.6 10392014.1 6143139.4 0 0 0 2034732.6 2509601.1 3370017.8 0 0 0 6618512 0 2292740 0 0 0 3748802 0 2700109.7 0 0 6661912.6 0 0 0 0 1516090.7 0 2769763.5 2564978.9 2475747.6 6430263 2475981.1 1586496.2 0 0 0 0 2744888.7 0 0 0 2395099.1 0 9758110.8 9212540 8420660.3 9429293.8 9135888.4 5168105.1 2163982.9 0 0 0 0 821936.3 2310249.2 0 0 0 0 0 0 0 0 0 2406862.7 0 0 0 0 6151991.3 6371987.2 0 0 0 0 0 7092452.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6713252.8 9325802.1 7892125.7 7018937.5 9494072.8 9838529.1 0 0 1790662.2 0 0 0 0 0 1408269.5 3358867.6 4392470.1 0 0 1817899.8 0 0 0 0 0 0 6832213.6 9139585.7 0 1918825.6 0 0 0 0 0 3810493 0 0 0 0 0 0 0 0 0 3605087.5 1845727.1 6871253.7 5271582.4 7165985.1 0 630.5754_56.4 - - - - - 630.5754 56.4 4 630.6205_55.9 4798404 2775535.2 0 0 4793026.4 3845032 4082671.3 5125782.7 4759221.5 4959720.8 4762286.7 5878589.1 4004514.5 5770604.5 5250060.5 4434337.4 5061022.1 5477169.7 4860623.5 6508395.4 5005923 5111059.6 6642439.7 4259782.6 3376863.7 0 0 0 4913720.7 6118981.9 4157451.8 6414580.8 4443494.7 3784482 6380890.4 5084530.5 3971878 4175563.1 4987441.3 4408253 4211133.5 3802298.3 4638136.2 5861533.4 5151921.3 4513073.7 5676851.7 3958295.1 0 0 0 0 0 0 6020977.8 6868035.8 4267571.4 6052296.5 4330968.1 3951011.3 5027019.1 3602409.6 4702999.9 4785541.5 5079175.9 5986614.6 6193648 4146825.9 6033633.3 4411630.8 4743462.8 2712446.1 5034384.4 5123926.5 0 0 5704094.4 5175149.2 5941432.2 4191535.6 4593017.9 4037702 4382696.7 4528147.9 4672359.8 5547150 4712345.8 5125541.3 3220396.6 4776602.4 5665445.3 4580407 0 4808519.3 4682438.9 3533514.8 4275474 0 0 0 0 0 0 6515179.6 6135588.5 5338464.2 4026568.8 4425846.5 3731436.2 5216747.4 4447030.5 5442726.4 4389859.3 5433787.3 3439230.5 5386905.5 5173898 4902949.4 4318208.1 5254269.1 4147790.5 6219230.1 5958012.5 0 4687145.5 5756123.8 7241149.7 4039765.8 3955573.1 4526182.7 4129926.7 4489695.5 3902461.3 5196705.6 4226879 4828731.3 5827694.2 0 4813372.3 5185635.9 4201427.7 4021000.9 5639962.2 5850717.3 3519036.2 4474679.4 0 0 0 0 0 0 3932707.5 4056122.1 5954562 5566029.7 4832842 3826488.9 2293381.6 5213239.4 5910520.6 6600865.8 6421351.6 4855751.4 5557867.1 5942028.7 6018528.9 3921543.6 4762612.3 5748846.8 5125986.4 5310187.9 5387750.9 0 0 4159971.6 5340001.7 4543826.6 5622739.9 5564738.3 0 4156683.9 3634952.9 4525004.5 4883143.8 4633801.5 4786151.6 4622083.6 4442606 3597498.3 5271109.8 5012134.8 5203328.5 5991125.6 5047291.2 5204888.6 0 0 0 0 0 0 5630619.1 7001444.1 3929309.5 5092775.4 4688284.2 4357425.9 5317055.7 3856591 2657492.7 3681039.8 5116245 5855389 4992389.2 4780977.6 3984624.3 4977927.6 5738326.2 4916779.5 5759050.6 5291337.2 0 0 5398938.9 3162216.6 6172686.5 4622260.9 5669600.6 4902671.9 5351618.8 5328640.4 4249635.4 4982881.2 0 5912415.2 4912304.9 4662888.1 5285219.2 5737123.7 5945685.3 3667362.3 3821871 5115048.7 0 0 5069787.8 630.6205_55.9 - - - - - 630.6205 55.9 4 630.6888_50.9 0 1769951.2 3328829.3 2316570.2 0 0 0 0 0 0 0 582477.7 0 0 0 784962.5 0 0 424300.7 0 751489.8 0 974949.2 4192816.6 1953854.1 2676530 3659860.3 1603182.7 0 3993781 528388.5 0 4196634.7 521636.6 0 0 2877755.5 5163221.7 0 0 0 0 0 0 0 0 0 476549.6 3704506 2922793.5 2641794.6 2200673.5 0 1919987.9 1268145.9 0 6829635.1 0 0 0 0 0 4381439.4 846994.8 0 0 1655996.2 0 1008101.8 0 0 0 1028636.5 959372.5 2349198.3 1584033.1 0 0 2273127.4 0 1002845.7 0 0 766911.4 0 0 0 0 0 3833925.1 0 1240564.1 2753929.3 0 0 0 1222125.3 4032802.3 1646930.8 1883876.8 2317107.3 3543082 1990192.4 777318.1 0 1514805.5 0 537204 877330.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3898996.6 0 0 0 0 0 0 905304.6 0 0 0 0 0 0 0 3612165.1 488186.8 0 0 0 0 0 0 1762237.4 890798.3 0 1782732.5 1831042 2834265.2 1604294.5 0 0 0 4212470.6 0 622491.2 0 0 0 628841.7 3938584.2 1242695.7 0 0 0 1558515.1 0 0 0 0 2736716.4 4318270.4 0 0 0 0 0 0 1578710.6 0 0 0 0 0 297499.7 0 0 0 0 0 0 0 0 0 0 2558956.7 2079008.4 1733084.9 1255588 0 0 0 0 0 0 0 3600755 3151946.9 0 6111739.2 0 0 0 0 0 443707.6 0 0 0 2995452.8 1439990.6 0 0 69619.9 0 0 0 0 2851697.2 0 0 0 0 0 0 0 0 0 0 0 3028520.5 2616078.9 1598059.2 0 630.6888_50.9 - - - - - 630.6888 50.9 4 630.7282_58.1 0 0 0 0 0 7232422 8410234.3 0 3665872 0 7700356.2 0 0 0 540342 3334025.4 4204673.3 0 3148186 3741582.7 0 0 0 0 2014171.7 0 0 6024925.9 0 0 2712802.5 2426307.1 0 5713562.1 1959001.8 0 6322936.7 0 2876082.1 2830319.6 0 0 2322738.3 2682458.9 0 458333.8 0 0 0 0 0 0 0 0 0 0 0 0 0 5557414.7 0 7267376 0 0 371888.5 1211783.7 905646.2 0 0 5225164 4225110 0 0 0 0 0 3564799.5 0 0 3178155.8 6428756.7 4248907.6 6451588.6 3911772.4 0 3574502 0 0 0 5339858.2 1056013.4 5784344 0 1045689.6 0 2719776.5 0 0 0 0 0 0 0 0 0 2132636.6 0 0 0 0 0 2194772.7 0 6894506.8 0 6050489.1 1502378.7 4706178.5 0 3257370.2 1028310.1 0 4388046.6 0 2738389.6 0 0 0 0 0 3746574.3 4309863.5 0 0 6064883.8 7476256.5 2329417.2 0 0 1189059.2 3337987.4 0 0 3473255.7 4487359.2 3473042 0 0 0 0 0 0 0 3843278.6 2530728.9 3694860.6 0 2103143.9 0 980293.5 0 0 0 9820298.4 0 0 0 0 1150371.2 3889420.3 828244.9 4359837.3 0 0 0 0 0 1599547.7 0 0 0 0 0 0 0 3455105 4338134.4 0 3065064.2 0 0 4481935.1 0 0 0 3490590 0 0 0 0 0 0 3455729.2 3964203.5 3597610.3 2247962.4 3521811.4 0 0 0 0 12578771.6 0 2516284.5 0 1784083.6 0 0 0 0 4152231.8 4660229.8 0 0 0 2848083.7 2976739.9 0 1522645.9 0 0 0 0 0 0 0 0 1877633.3 5744488.4 4618449.2 3104628.2 2597908.9 2032743.9 0 0 0 0 630.7282_58.1 C11340 Antimony potassium tartrate M+H-2H2O Unique NA 630.7282 58.1 4 630.8594_65.4 5083326.5 6060451.9 8611687.7 6437448.6 7554560.8 6818222.7 6815733.2 5969749.1 4857213.2 7397642 8507752.1 9664669.8 4712753.6 3923156 8788039.1 6905822.1 6799982.5 6410758.3 6839918.7 8031494.8 7619015.8 8462172.9 6589700.4 8366548.7 6871883.8 8191280.1 6638083.2 8122296.4 6594710.4 7374380 5907743.7 6691545.4 6778077.3 4497291.3 7254073.3 5527148.6 10714112.9 8824735.6 7108633.9 8976646.3 9339467.2 5226157.2 10092173.7 5477911.3 6542688.6 5529213.5 6572514.3 5970504.4 6298264.6 6714372.6 6636044.8 3919933.3 6326937.6 7738167.5 8146542.4 8057696.8 6726852.5 9730676 6538461.6 5560908.2 6889502.4 5835906.3 7188339 6659491.4 5327582.1 9085458.3 4873864.4 6690593 8558906.4 7740826 9933319.8 7585206.8 10149824.1 7924119.5 6600112.1 6137587.1 5233186.2 5922860.8 5715120.8 5417205.2 5429727.3 5613971.5 9638576.5 6835002.8 8319077.8 6312212.2 7321794.9 7386746.7 5444637.2 6401475.3 5890552.6 7715717.9 7411860.4 6529772.6 7461118.3 5722583.7 9022019.6 6832713 7132764.7 4914054.3 4984356.1 7107849.5 5727515.3 7771391 6713393.1 7558795 9384528.8 8642872.7 6473266.5 9968286.6 6691335.4 5356366.5 8033586.5 5591430.4 6772055.3 7112121.2 7077966.2 6650688.2 6360706.2 6264378.8 6190653.6 7710742.9 10528089.6 6749947.2 7720056.7 7566696.8 10127452.3 6970716.8 4496039 4994907.6 6625158.1 7159336.9 8317704.6 5188386.9 7039004.6 7076515.1 6120571.7 2592958.2 8637135.4 6304666.5 6645805.4 8128934.1 5555634.1 7580152.5 5993490.5 7209066.3 7212047.6 7193408 5006123.8 5672282.6 7412764.1 7032333.9 7183520.8 8111900.7 7149737.5 7995345.5 8653779.8 4212734.6 6244558.4 8641742.7 6884010.5 7435503.3 8157770.3 9050453.7 7670642.6 8917141.6 7624837.6 7553576.9 8704572.4 5382867.1 6147477 7566253.5 9942525.9 5298787 6527439.1 7893008.9 6722626.2 6762273.5 7550216.9 12186180 6028808.8 5582224.6 5078650.3 6097178 7102856 7436771 6202920.1 4855995.3 7967176.9 5627387.2 4732494.7 4988730.2 6730449.3 6688710.3 6574285.7 6068094.5 7116141 8904720.2 5347924.4 5699514.9 7357297.1 8421681.8 5787361.8 6416253.2 5354224.7 7729040.8 6179102.6 8307551.2 4291005.8 9586137.7 8004761 6857608.5 6192624.8 6539576.9 7335223.3 6852166.4 6605171.4 5958774.8 9154766.4 5115234.4 10713523.9 7288847.6 6966461 6897013.2 7600111.9 6684231.9 7300695.8 6855233.4 5824616 8705854.8 10127728.9 6705978.4 6050753.7 8326092.5 0 6783769.5 9264361.5 6899116.5 6304515.4 10574221.1 8389200.6 4400253.2 5774535.6 5547341.3 6299543.8 5325570.6 6290039.9 630.8594_65.4 - - - - - 630.8594 65.4 4 630.9235_60.5 0 0 3708272.9 2387893.7 0 2764903.9 5620996.8 5118831.8 6261267.2 2938167.9 6822572.7 3766542.9 0 6679129 4143043.6 5175380.7 0 3321316.8 5576449.5 5215262.7 4208718.4 3905762.8 5328736.9 4415852.6 6882355.5 3071052.4 4265690.2 5858508.9 3476209.9 5845199.1 4423902.5 5371718.1 6904791.9 7634694.3 6483082.6 5912495.3 0 7299861.9 6396100.2 0 0 5098333.9 0 0 0 3884440.6 0 0 4058315.6 2994284.1 0 0 1706354.1 0 0 0 6554448.6 0 4033398.1 4076898.7 4109470 6144888.2 5821278.9 5007118.2 4752216.3 0 5669252.3 6619000 0 0 0 6329690.6 0 0 1630497.9 0 4790896.6 2599910.2 0 7079053.3 5140189.6 5876401 0 6067641.9 5974403.3 4665737.3 0 4825677.3 6487945 4668615.5 4921461.9 0 3990223.1 4698925.3 0 5506913.8 0 0 0 0 0 0 1796412.2 8111848.7 0 3900724.7 0 0 0 0 4780750.2 6968183.5 3640279.4 3813309.6 0 2779378.3 0 4214300.5 5381736.9 0 6205778.8 4540449.5 0 0 0 0 0 4736962.5 8146184.3 5650747.6 5877270.7 0 0 5852341.4 0 4414342.6 5905404.3 0 5187505 0 5685602.3 0 4993390.1 0 5945027.3 4802380.3 4609480.8 3285305 0 0 0 0 4337376.3 6424333.5 3531264.2 6260110.7 0 6536417.7 4399351.3 0 3563715.3 0 0 0 0 0 0 2680147.3 5937380.3 7525957.2 4632861.9 5162224 3599082.5 1748018.9 0 4717927.9 0 5321053.1 3513519.9 0 7991175.6 6857337.2 6168418.2 0 3699342.6 0 6250061.6 5212271.5 3736202 0 3988803.2 4814346.4 0 0 5267664.4 4877507.2 3590875.6 0 0 0 0 0 4662620.7 3218976.3 7789656.3 6767256.4 3869121.8 3446826.5 6649142 0 2484646.2 5277354.9 0 4516967.8 3223885.9 4332406.1 3551109.5 7589290.9 0 5424865.8 0 4897382.5 0 0 0 4097327.7 5498088.8 5853325.4 4866650.2 0 0 0 6202686.5 0 0 3729440.4 0 6144353.8 0 0 5806757.6 6769274.5 4285003.9 0 0 0 0 630.9235_60.5 - - - - - 630.9235 60.5 4 630.9848_60.8 5607762 0 0 0 4528466.2 5547570.1 4668666.5 0 3166317.1 4339326 2762113.7 2322519.5 3878235.2 3948634.8 0 2487232.2 6004407.5 3962626.2 3848783.9 3092928.9 4736771.2 2357564 2945179.2 3282502.4 6548077.2 0 0 0 3556523.3 5426857.4 4277242.5 4041803.6 3270581.8 2889361.2 5186464.6 3905064.6 3419047.7 4354038.1 0 5779670.4 5828468.3 3899721 4892774.3 3728838.4 5375956.9 4399508.7 6416683.2 6344965.4 0 0 0 0 0 0 4280698.3 5123755 0 5054123.6 2428212.5 3154965.6 3629043.4 4465322.7 4513054.8 2494430.8 4285790 6883118.2 7099652.8 3752062.7 6374493.3 5272489.3 4485618 3933811 3946759.8 4683857.7 0 0 5769998.8 2471321.7 4610394.4 4991321.7 5090179 4434626.3 5909248.8 3300640.3 0 3063782.6 5330808.4 4129937.3 4479952.3 2863848.7 4063460.7 5092455.2 0 5146659.4 4443180.8 3337504.6 3773276 0 0 0 0 0 0 0 5725291.5 3234623.3 5000489.6 3258356.6 6236146 5871565.8 3624974.8 0 3702104.5 3436917.9 6029905.8 3722964.2 3746680.4 0 4453294.1 5761346 0 3991189.6 4086454.9 0 4449528.2 4231402.4 7788388 1994593.6 0 0 3624889.8 4413115.5 5805877.8 3850177.9 4343320.5 0 0 0 0 5865058.2 0 3260617.2 0 4128576 3944217.5 0 0 0 0 0 0 0 0 0 8176451.9 0 3964980.7 0 0 5419822.2 5266255.1 4030956 4274706.6 5869414.2 5791477.6 4844992.6 4174112.5 2914674.7 0 0 2171108.7 0 4047397.4 0 0 4275888.8 5394964.8 4629726.2 3509061 3895448.2 4812819.9 3668808.1 2989046.2 3451569.9 0 3521293 0 3260365.1 0 5709480.1 4550646.4 3655874.1 3767540 3398482.2 3362500.1 0 0 0 0 0 0 0 3391125 5006910.9 0 2106069.4 3368147.3 0 0 5592162.1 5430986.2 0 4534837.8 6069518.4 5075869.9 3562340.5 4469443.8 4185052 4731695.2 4016002.9 4248505.8 4150814.2 0 0 6043112.1 0 0 3269266.9 3114038.6 5129264.3 3838520.1 0 3998338.1 2617056.9 0 4796528.9 1841645.9 0 5666465.5 5313783.9 4404343.7 3916624.4 3378273.7 0 0 0 5377441.2 630.9848_60.8 - - - - - 630.9848 60.8 4 631.0105_72.8 0 0 1907200.3 1672251.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2861276.9 0 0 0 4797340.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 768298.1 877610.7 2421524.8 1348268.9 4443011.9 3311222.6 0 0 0 0 0 0 0 3597826.5 0 0 0 0 0 0 0 0 0 0 0 0 3316905.9 2943849.2 0 0 0 0 0 0 0 0 0 0 0 0 4716863.6 0 1239217.8 0 0 0 0 0 0 1859457 1679075 709501.6 610477.5 2159226.4 1244955.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2293519.5 0 0 0 0 0 0 3402299.4 0 0 0 0 4477124.7 0 0 0 0 0 0 0 0 0 0 1455813.2 1038703.4 0 0 2831228 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2235677.3 651938.3 0 0 0 5163584.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1232194.3 0 0 0 1924489.8 1683713 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3115288.4 4405524.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 868513.7 830740.8 0 0 631.0105_72.8 - - - - - 631.0105 72.8 4 631.2402_30.3 5411487.9 3290653.7 2820425 0 0 0 0 0 0 0 0 638600.2 926776.1 0 592743.5 0 3554506.1 1264206.7 2177685.3 5461888.4 805500.8 0 0 1968582.4 2164130.9 0 4360468.9 5194956.4 0 0 0 2530078 742330.8 987025.9 0 1166799.6 1563416.8 0 0 5083635.4 0 1565756.4 3286994.2 0 998096.1 0 0 0 4724427.7 6827348.5 0 0 0 0 0 0 0 0 0 0 0 942824.4 2565796.3 0 0 1428049.9 0 1219318.2 2665647.2 0 0 2770516.1 2959659.1 0 1131499.4 4271506.6 0 0 2085612.6 0 2160523.7 7223852.5 0 0 1858732.4 2173114.2 0 7184953.5 0 0 0 2164355.7 0 0 6270088.5 1979031.1 2255229.3 681281.7 0 0 0 0 2088791.6 319329.8 583294.9 1271218.7 3226393.3 1387838.7 0 3043171.3 1873314.1 1118916.8 3868706.3 1844167 3237416.8 504816.9 5823925.3 3075881.3 1506612.5 0 3910886.9 5234635.3 924207.3 0 2201174.3 3194003.4 0 1696733.5 1741556.8 547692 612219.3 8024106.4 3822155.6 0 922376.3 4376127.3 2026350.3 0 0 0 1388179.7 2517359.6 5343884.9 5119916.5 1789604.1 4656510.7 1622004.7 0 0 0 0 0 6943239.7 2863831.3 0 0 0 1917760.6 5244656 0 1212099.4 0 0 0 5370254.4 1626685.7 2465943.7 0 3259714.9 0 0 0 3064721.2 0 0 7484833.9 1552603.3 863110.2 1699477.8 2585924.1 2883822.3 1572557.7 849138.5 2449650.4 2339728.1 0 2493113.3 258950.8 3342144.2 449644.4 0 911509.6 0 2150761.1 2429716.5 2556687.2 0 0 0 0 0 0 2050669.9 0 1928734.1 2911646.9 5795062.6 5295448.7 1542680.4 768626.7 0 0 0 0 0 1668724.7 4568884 3791262.2 959950.8 893232.6 4543246.4 0 780216.2 1144813.3 0 0 3483498 0 1793030.4 3661371.1 3620208.1 7194803.5 559994.8 1126053.6 0 1531811.7 0 0 1119321.9 856467.7 3351948.7 3166514.1 3472159.9 683948 756716.4 0 0 631.2402_30.3 C16540;C18156 7(1)-Hydroxychlorophyllide a;Bacteriochlorophyllide b M+H;M+H Multiple NA;NA 631.2402 30.3 3;3 631.3816_41.7 5089322.3 4629092.5 0 1965998 8289779.7 11461960.9 0 5105698.6 9437405.1 22027255.8 6721444.9 10949470.9 8241289.7 6708450.1 9355603.4 3600514.3 12375766.2 10105030 5835056.1 5940106.2 9889751.8 10039621.7 5876003.8 5135278.1 9212488.7 5055979.2 0 7989371 10537457.9 8751912.2 8890565.1 6630079.2 6091860.9 8127277.6 16383113.7 4564852.3 5182755.9 10853101.1 0 5818948.7 6068129.9 11151517.2 11701788.8 4485318.1 22831996.2 10077600.2 3317720.5 4489055.8 5734746.5 0 0 10201835 4168838.4 0 3906004.9 7416325 5151906.3 6178406.3 10999353.7 8778145.1 7224508.8 17201452.3 11490177.3 8810091.2 7817624.5 17701237.4 5837967.6 9337677.5 12532897.7 17345197.2 10845092 5972417 7310338 3392340.2 3998120.7 4861955.2 8766654.6 14406169.3 6013016.7 7536778.8 3267423.5 13848401.9 18726718 9718931.2 3996009.2 9536397.1 2876762.5 6154982.8 13643904.1 7619805.7 8127049.8 1322907.5 10518804.1 4787009.5 7379072.1 6712908.9 6554671.9 0 3799975.5 0 8952673.8 0 0 10161962.4 9282396.7 8438439.3 14500687.2 8239468.2 4624303.1 10442493.3 13453015.6 8768671.3 12695046.6 6214020 5421786.7 7189669.9 10989292.3 10182501.6 10538765.6 3729156.4 7325556.5 11080106.3 4739580.9 0 7657658.8 3328484.9 29404587.4 6708036.9 5590162.6 8183223.2 0 5974441.7 11683646.2 8281513.4 6741994.2 5944699.1 10677522.2 760794.4 9776454.8 3858025.4 7922223.3 5054927.3 8616597.4 6725242.8 10998699.6 5820005.7 6613464.7 4912449.3 8095836.8 15678244.7 15396019.5 0 0 5377816.5 15513841.9 9070852.1 3634571.7 6244561.5 6141422.1 5912250 11776695.3 10004176.8 5126207.6 6291014.5 9344789.4 12924284.6 6578141.7 8120912.5 0 7792846.4 9214076.7 11976960.9 13591048.4 9078206.4 0 2136484 5432540.5 5492643.7 9821451.8 8059551.7 4202844 7299777.7 9057505.8 3470016.7 26999748.8 8262724.7 9472064 5543172.2 10803873.7 6955157.6 6278244.2 8429519.6 5670033.8 11257095.2 5936711.7 10069869.8 5010587.3 5731224.4 15793687.7 5596639.9 0 0 7393618.2 10883329.8 10217399.9 30239423.6 12914771.7 11310471 8597937.9 5378475.7 4757288.7 5077573.4 14294516 9477912.9 9291685.1 8031522.3 9723344.9 12520683.6 9095478.7 5006776.6 4908976.9 10281110.3 4125100.2 7112149 7545440.2 8439904.9 3978201.8 9588963.5 9920357.2 7739345.4 10366210.9 4420548.2 5936251.8 8658382.4 0 4824709 9701039.6 7640381.5 5483776 7199473.4 4390726.8 7664541.2 2979041.2 0 0 0 12844183.6 631.3816_41.7 C13847 CP 339818 2M+Na Unique NA 631.3816 41.7 4 631.4921_26 771066.9 2749991.3 0 0 639855.1 937727.6 700865.2 2248034.7 1657230.6 2341638.8 6625606.9 0 0 0 702976.4 1848286.5 1110993.2 0 3142962.5 1086460.7 0 0 0 2710544.2 1167289.7 5717420.2 0 3158854.5 0 6347316.9 1450660.3 2776301.8 9551173.3 1612269 0 5129258.6 2537291.4 0 0 0 0 0 0 0 4039975.3 0 1817451.7 0 0 0 4450339.8 0 0 0 2951782.1 0 0 0 0 711422.8 0 5681625 0 2194431.6 0 2655164.8 1571498.9 1268291.9 0 0 2658073.7 0 546658.7 0 0 0 9550210.6 0 0 0 1638265.5 1090376.2 0 0 983566.7 2660401.5 1744719.9 2217445.7 0 958513.3 0 2401158.5 0 0 0 2786071.4 2872440.1 0 0 0 0 0 0 0 1772593.6 1237731.2 0 0 0 259286.2 0 2590368 0 0 4698100.6 899228.5 3129034.3 4050788.4 5363941.7 346761.7 0 3878761.3 3163464.2 0 3015223.3 1123195.2 0 0 2261218.8 0 0 1638163.2 0 10402904.6 0 0 2158016 0 0 2123498.9 0 1191513.6 0 1422801.6 2024457.6 0 0 0 3241903 3468172.9 0 0 0 1567345.1 0 0 0 0 0 0 0 0 3482523 0 1622376 0 1926759.6 2919653.2 2245865.2 0 0 0 0 0 0 1359462.5 4196006.8 0 400600.1 0 0 0 0 0 0 0 2306677.5 0 0 0 662765.7 0 0 0 0 0 0 0 6890681 1955947 0 0 2429892.2 2869955.9 1572572.7 0 0 0 0 2596168.3 2857895.2 3984956.1 0 0 0 0 970096.6 1840157.9 17391.9 1047749.5 998425.6 2571552.1 0 0 0 2678924.3 3172538.8 2148222.4 0 0 1752718 9546775.5 0 0 0 990790.4 608607.9 0 5787131.7 1809151.7 0 0 0 0 975561.8 3256772.7 5838474.3 631.4921_26 C08572 Uvaricin M+H-H2O Unique NA 631.4921 26 4 631.7108_54.9 0 0 0 0 341115.6 1249933.8 0 0 875783.4 1041480.2 0 2497571 2299967.7 1433140.4 754054.6 0 0 0 2252813.2 0 1584922.1 1378324.9 0 1063521 0 0 0 813160.5 946147.5 652571.9 1163682.6 1976432.6 0 1031416.7 1688947.2 0 985284 0 0 2613881.1 0 1616685.2 351623.8 1420046.9 0 560223.3 0 944018.8 0 2643057.6 0 0 0 972896.6 581936.5 667176.6 0 1117832.8 1367348.5 662421.3 2090772.2 2488449.5 875009.1 0 1809040.5 0 0 0 0 0 2558515.7 1546450.5 0 0 0 0 267309 0 0 0 0 0 1146070 1156268.1 0 0 0 0 863097.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392525.8 672318.2 444151.3 0 0 0 0 0 1501010.1 0 0 1564598.3 0 0 0 0 0 735235 0 2228166.9 0 1797019.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1943783.5 0 0 0 0 0 0 0 0 0 1089479.7 0 0 0 1430990.4 0 0 469159.6 0 0 2117125.8 0 0 0 0 0 743778.2 0 0 0 0 1180453.4 0 1299539.3 0 0 1375324.6 0 0 1490031.4 1131643.2 3611648.2 0 1316578.6 0 0 0 1432926.4 0 0 0 0 0 0 0 0 0 0 1955191.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1428431.2 0 1575867.4 0 0 2332940.5 0 814987.1 0 0 0 0 0 0 0 0 0 0 0 0 0 1700213.1 0 0 0 0 0 0 631.7108_54.9 C04894 UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-N6-(L-alanyl)-L-lysyl-D-alanyl-D-alanine;UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N6-(L-alanyl)-L-lysyl-D-alanyl-D-alanine M+ACN+2H Unique NA 631.7108 54.9 4 631.7547_55.1 1688704.6 0 557650.4 615498.3 734339.3 4562221 0 1061175.7 0 0 0 0 0 0 0 0 846649 1657738.7 0 2006140.6 0 1276652 0 0 1503635.3 0 716824.6 0 1664456.9 0 0 0 0 0 0 0 868547.5 1036225.2 0 0 0 0 0 0 0 0 1467274.3 0 1169177.1 1035698.4 611718.4 184680.4 458285.1 988975 2181532.5 0 0 790204.2 0 1374726.8 0 1809248.3 0 0 0 0 0 1533832.6 0 1915914.1 0 0 0 759282.6 387141.6 909712.1 1423957.2 810445 0 0 0 0 0 0 0 1461281.9 3540005.8 0 2698810.8 0 1851230 0 0 2445213.2 0 0 1187887.3 377769 136442.7 1072487.2 1541812.5 0 1598475.6 809024.5 0 0 2291064.8 0 1415927 2067634.6 1014941.7 0 0 1389971.7 0 0 2849788.9 1714251.6 1276328.9 2873258.6 0 2060138.1 777979.8 0 1762581.9 0 0 0 793620.8 614519.7 1344676 0 2039239.7 480740.4 0 0 1382947.3 0 0 827651.1 0 0 1268960.4 0 974210.8 0 346831.6 516271.2 71713.1 2460107.4 430748.4 0 0 0 2132569.1 0 0 921741.7 0 716739.8 1154740.4 0 0 0 0 0 2638733.7 1287977.1 1481519.3 0 1786006.9 0 206302.7 1578419.3 1760630.9 0 914924 1285970.6 0 2068668.8 0 0 0 0 0 0 0 0 0 1823565.2 851259.1 0 0 1975683.5 0 474707.3 0 391320.3 2872393.9 486242 1489212.5 101016.9 0 0 1912593.9 1870867.3 1567265.8 0 1786485.1 1485884.9 0 0 1399607.3 2122444.7 2131827.1 1324982.7 1393894 0 0 0 937951 1576220.3 0 0 946635.7 0 0 2336206.2 1853725.4 0 0 0 0 0 0 0 0 0 0 0 0 806595 657345.4 237093.3 30030.6 3058459 1345049.6 631.7547_55.1 - - - - - 631.7547 55.1 4 632.381_41.7 0 0 0 0 1000508.4 2482832.1 0 0 1022462.9 992275.6 0 722138.4 981532.7 671410 1077458 177256.8 1028700 1193514.2 4022254 851935.8 1234904.1 902216.8 0 404431.1 1473109.5 0 0 0 917410.5 527847.8 1011851 898757.3 2191836.1 717944.9 1463084 1324226.4 565961.1 802695.4 0 455981.9 512353.4 579080.1 902204.5 1434858.4 1043417.9 732884 0 1088474.1 0 0 0 0 0 0 405719 0 596740.7 637054 1120778.3 953992.8 1511776.9 1199905.9 730272.5 0 726488.9 1501220.9 0 926712.9 1138506.1 1581013.9 4400181.7 992412.8 789701.1 0 0 2154170.9 752425.9 1087886.7 1408687.9 642564.5 0 1049359.2 1790389.1 783930.4 0 0 0 1777790.3 733711.5 837266.1 878041.5 0 0 531907.5 676305.1 429306.1 808184 0 0 0 0 0 0 1069387.8 2262489.3 0 1343075.9 1774778.2 390180.1 1171139.5 1785240.7 0 1728248.3 826828.2 693024.4 632058.6 693684.4 672991.9 1306557.1 0 1154971.3 1018268.3 440680.2 0 977173.2 731971.9 2916491.6 948131.8 0 1553003.5 615740.3 574227.3 1382808.5 0 524551.1 0 1146594.4 0 0 1834468.9 714945.5 316656 2687466.8 144765.9 967291.4 876082.1 0 2985022 0 0 0 0 0 1188120.3 1624179.6 811002.4 0 1005118.6 2198226.5 802449.6 1284297.4 943449 553743.4 881295.2 1147383.1 3065090.5 1126816 1025173 0 0 925196.8 0 1382798.8 0 0 0 641467.7 487567.8 1133849.9 3316576.4 0 788924 545066.5 116574.6 0 500598.4 659795.8 1932195.9 939318.9 342758.5 1752315.9 657974.4 0 0 607275.4 1338765 0 0 0 0 3805792.5 1837783.9 0 1077653.3 686585.2 0 1046677.7 1156781.9 628669.4 0 0 0 1741381.4 713913.5 810860.4 537139.1 759997.9 1555185.7 382197.6 605447.2 0 1262094.1 0 0 1224474.6 0 0 1111423.8 979044.6 0 1510633.8 0 555996.2 963383.7 0 565959.9 667888.4 2305007.3 0 797344.6 0 607337.5 0 0 0 0 0 632.381_41.7 C15682 Mycinamicin VI M+H-2H2O Unique NA 632.381 41.7 4 632.4012_43.5 1351533.3 0 0 0 0 0 1054337 3871128.9 0 1996243 2440967.2 0 0 0 3889024.1 0 0 0 0 0 0 1915020.4 2402750.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2325616.1 0 249425.4 0 0 0 671530.6 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 1384732.1 0 817890.7 2167840.9 1615642.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2985398.1 2201042.2 4914668.3 0 0 0 0 0 0 0 0 0 1071926.9 0 2509299.2 0 0 1146326.9 0 0 0 0 0 0 1163747.2 999671.8 0 1883603.3 1200973.2 0 0 0 775487.7 0 0 1657405.6 0 0 0 0 0 0 0 0 0 0 0 0 0 4780351.1 0 0 0 0 2008588.6 0 0 0 0 0 0 0 0 0 0 2176408.6 1960963.2 0 1089117.7 0 4080485.8 0 0 0 0 0 0 0 0 4379516.4 0 2764397.6 0 0 0 0 0 0 0 2805850.7 0 0 0 0 0 0 0 0 0 3270196.2 0 0 2771800.2 1850660.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2053491.3 1931913.2 0 0 0 0 0 0 412696.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 632.4012_43.5 C09246 C-Toxiferine I;Toxiferine I M+NH4 Unique NA 632.4012 43.5 4 632.4203_51.6 0 4114241.6 1909121.6 2575366.4 0 0 0 0 0 0 1632289.6 0 0 0 0 0 0 994869.3 0 106100.9 0 0 4054235.7 3286550.5 83699.9 5801714.3 4415674.8 8814307.3 2206375.7 604323.2 0 3896817.3 3651886.7 0 0 3476106.3 1847633.4 1098851.6 2032053.2 784382.8 0 473947 0 319284.6 0 6843524.3 53437.8 2948198.4 2775344.6 2457017.8 8717251.6 9645423.6 6922567 6036026.4 340024.1 1059572.3 602923.5 327676.5 0 514686.7 1769098.1 858579.8 1272875.9 2199778.2 677054.9 0 1237448.6 672257.3 8390746.5 0 3776139.7 1349085.9 1255524.5 575112.1 6867729.7 6695392.4 0 0 1230616 2684127.9 839368.9 1266636 0 0 2470712.5 0 5566422.1 261948.4 922197.5 567059 818148.4 696146.4 1074444.5 1166416.5 749449.8 480017.8 2372204.4 5002274.5 4940560.7 8599173.4 7155147.4 5024264.4 3814876.5 0 1611420.5 0 0 639489.8 1174972.7 1233432.8 0 1798865.7 3442322.3 659058.4 2289820.5 0 2621562.9 2152956.8 0 973456.3 1024134.8 4188162.3 586958.4 5083094.4 2980401.9 696260.8 0 768164.2 954502.3 859803.4 2566680.3 2993314.5 2652474.1 1151571.5 1913576.9 572323.1 1122695.3 0 1877811.9 563980.5 2302316.3 1373416.9 864665.2 1187478.7 2579336 832984.8 9161869.5 9551976 13454404.6 6416489 6434821.3 695279.3 0 0 0 0 194617.4 0 273946.3 3918025.6 0 416394.9 626448.7 208529 2271154.2 2162611.6 1911893.4 0 920485.3 2187300.5 0 0 0 7670984.3 794810.3 4080553.7 2533075.9 2798272.7 0 1441287.4 3361609.7 0 0 1723785.6 0 2171300.5 337265.5 1117008.9 7980387.2 2334178.6 45403.7 2379597.8 0 9198808.2 315266.4 512733.3 8417836.2 7006153.7 6671387.5 9826411.2 5719634.8 5450004.4 0 0 62185.5 0 3566142.5 1759857.7 3418398.8 0 373447.8 1967017.8 1079557.9 164418.4 1629500.2 836370.1 758021.6 0 1040169.3 1208875.7 546391.5 6658506.4 6878979 5755016.2 0 828197.7 1433203.3 2951515.1 0 0 0 2060181.9 0 0 0 0 853892 4859719 0 692637.9 42690 1351314.2 1452066.9 5259188.6 3568905 8357907.1 0 632.4203_51.6 C09192 Synaptolepis factor K1 M+NH4 Unique NA 632.4203 51.6 4 632.4371_16.6 0 0 84214.8 1707692.3 1576719.6 0 1111367.9 37415 1046552.7 3146803.6 0 1017348.3 2038786.1 1532246.3 909142.7 0 2551084.1 8180.4 0 0 3179153.9 833649.1 0 41538.8 0 0 3083273.8 0 12503.9 0 2313155.2 45784.8 4191171.9 2057056.8 2620153.9 963300.8 0 1244919 226340.9 0 0 0 2449489.8 0 18344.8 4773588.9 0 0 2529893 0 0 4740140.6 1125358.2 2121449.9 88130.2 232687 175212.3 200026.1 1889496.9 131393.7 164618 115184.4 114564.4 173961.3 137056.5 4713892.2 0 209038.7 779804.7 0 257160.5 202393 228581.6 185070.2 0 0 0 1758819.3 65804.2 54771.6 62003.7 802706.1 0 2312862.3 1354346 1718851.3 77664.3 64848.9 67388.3 127932.2 76840.1 76727.4 86046.7 81428 66834 65970.7 70658.4 3457585 3301446.2 3794802.3 122922.3 3958819.8 142974.4 0 152176.6 140759.9 1970140.3 136576.5 127827.9 1043782.6 2392706.2 268739 1482249.3 142595.3 125875.3 926145.4 176168 182953.4 2917493.7 154912.3 145697.2 153926.9 174610.7 3658529.2 148433.1 133145.2 2195162.9 149018.2 134988.9 125844.1 166181.5 178189.7 173193.1 161267.1 163010.2 163253.2 931464 107391.9 833948.2 260844.5 163348.5 730051.7 172096.6 172740.2 141855.1 1232768.9 1691975.7 4322926.1 6270999.1 2322813.6 4802036.2 665104.1 1425100.7 132151.8 9064178.9 918393.6 134797.4 1114462.9 129661.3 171211.4 2412452 144188.5 160506.2 1022311.5 153242.1 1734479.2 1106135.9 1757048 940571.4 405511.6 2731877.7 1812384.2 707643.4 1344473.8 1211267.2 140851.1 137564.5 157257 1140071.2 151612.4 272376.6 1734735.3 1282341.7 179007.3 558858.9 140135.2 141302.5 150024.8 621908.1 140411.4 151872.5 376981.4 178319.3 1414344.6 173118.8 140984.7 1990533.6 2574198.1 1189760.2 2075527.1 2660957.7 0 2256621.1 5133158.8 0 1148221 751514.1 0 0 0 0 0 0 0 558561.3 0 0 1361505 0 0 0 0 1091954 2837950.3 0 736768 6563738.6 1128227.4 2314124.2 1722629.6 1312171.6 0 645503 1346652.1 0 0 724018 0 1975849.3 0 0 0 0 1188030.3 3111670.6 3022997.7 0 632.4371_16.6 - - - - - 632.4371 16.6 4 632.5248_27.4 12810613.2 8368072.5 8618735 0 8017464.6 6279994.2 7093715 17847350.3 10580023.1 8045698.5 0 5823750.4 7690556.2 4454369.8 8232171.5 16878491.6 12727334.1 6378436.8 0 16389112.6 8945909.3 4516949.1 6535221.4 6564502.9 11721298.3 7524417.3 0 0 6182193.6 0 14749930.8 16956114.8 9063695.3 6081921.9 3407662.3 11856962.8 7825756.9 9880771.4 8868719.4 12804437.7 6920800.6 8925492.9 11644750.7 17674544.4 4157936.5 7045497.8 31164688.4 9161782.2 9932928.8 10620750.6 0 16125650.9 0 0 11911789.3 3014883.6 4956948 6332574.8 3581303.9 4809973 7916603.5 3322519.2 2848497.5 7909310.9 9321996.6 9903624.9 13954625.6 9167337.4 6846381.8 19725035.1 7155158.2 22561359.2 6996859.6 7004220.5 5563134.8 9823709.4 10136118.3 6261905.2 14695071.5 6063176.2 6104819.2 3978194.1 9278254.5 9814193.2 6570359.9 14050371.5 7091201.1 15314401.5 10119123.7 14651854.4 9653114.1 4499600.7 13943791 3190636.9 10049943.8 17349519.3 16314921.3 14253468.1 10241291.8 10758946.3 7353038.2 9929350.4 0 7074308.4 10900548.1 10772013.8 14797711.5 9153757.8 16794657.7 12521128.9 10133008.6 8586806.4 8660135.8 7484227.3 4710964.6 6419636 8400847.2 6143249.9 6984838.9 7389269.5 7722251.7 5830678 9934125.1 9072856.8 10585328.2 31114700.4 0 6033855.7 5120155.9 13894716.5 6464431.3 10402057.5 14629335 7247727.3 6513020.6 0 14712085.6 0 8742904.3 19503693.5 5073002.4 8870680.1 8176640.8 13947674.2 6081323.7 21316498.9 6667176.4 7622904.5 5848914 8839226 0 10107834.2 7832683 3726601.4 2311169 3451781.6 6338158.8 6420601.9 5474366.1 12257569.1 5091654.9 7873800.4 4924157.5 8507054.9 4218633.7 0 9365373.3 15568238.6 0 13193213.6 8749160.3 0 3974737 13651012.5 10170982.6 3681601.9 8353282.5 13157901.3 21498331.1 9529264.8 0 4534322 12553982.3 9571932.9 16710295 0 17333440.1 0 12267484.4 7015509.7 11544928.6 5175084.7 21067996.2 17431039.6 16217434.6 7240205.5 0 0 9690305.8 7038776.5 10894290.2 15651466.5 4482633.1 3053913 9120266.7 5636704.1 8740469.4 13932388.9 8813204.9 0 9240372.1 11994044.4 3535376.7 7328369.7 22968048.9 8409484.6 14824258.6 7316688.4 6053132.2 7964322.3 8629957.3 7547863.9 19304415.8 11128540.3 4260845 8390689.5 0 19412480.8 14041987.3 1929474.7 7327405.6 5263693.1 8881691.6 8900267 0 14454881.2 4313146.8 13614068.6 3759545.7 19348093.5 11904448 13134789.9 6264202 7114695.7 11716608.2 9147272.9 12161086.5 632.5248_27.4 - - - - - 632.5248 27.4 4 632.5717_56.5 1747152.3 9724052.7 6261707.8 7770341.6 2501897.4 3532717.3 0 2370091.4 3226815.2 2794073.1 2562754.6 2289590.2 2460454.1 8799490.8 2700504 2827223.2 3206059.9 3870510 3066508.8 2805147.7 2787478.6 3082505.1 3651788.6 2556716.1 3866469.4 8160001.3 7903350.9 5703193.3 2952205.4 3649983.4 2774335.8 4530199.4 3817808.2 8039352.3 3508597.8 2162447.4 2779687.3 2932459.5 3542644.4 2419604.1 2997868.5 3644345.8 3078299 3620234.2 1916794 3061186.9 2464290 3063317 7599866.8 6649481.9 8350142.7 10897955.9 8544971.9 8568905.1 2288726.5 3146344.7 3053700.8 3297530.2 3156761.4 2539577.4 3091631.9 3532032.9 3832285 4825353.2 3108452.9 2583219.6 4055456.6 2776295 2278940.1 2847177.7 2997975.5 4390438.4 2700896.9 2743796.1 7823832.1 7234900.5 2772517.4 3115528.1 2806765.9 2676148.3 2975177.7 2317996.1 2162956.5 2834157.4 3050756.3 2955669.5 0 2625843 2644240.1 5048973 3042812.1 4289856.7 4928429.7 3478055.6 2911724.7 2535703.9 3779177.5 7436935 7392931 8792170 9959563.7 6472671.4 8749328.4 2908348.4 3053991.5 2455016.8 2676131.5 2281261.5 3548965.1 0 2895564 2756273.3 2604630.5 3480938.5 3134583.3 2855846.8 3134059.3 2987175.7 3544015 3203111.8 3293129.6 3493093.7 3501237.6 8592497.2 2994524.7 3314048.3 5923002.1 2644063.7 2368500.2 3419186.3 3207191.4 3010431.4 3022228.1 3474875.2 3443364.8 3478879.6 2993586 0 2560818.5 2546396.1 2904342.7 2704056.7 3354190.7 2758787.4 3544970.9 3691737.6 8089616.8 8839307.7 10012490.2 10645343.7 11311311.9 4923152.2 4384205.3 3136511 0 3647420.5 3577830.8 3180470.6 4440213.4 2575615.8 3452862.2 3847278 3597727.3 3660088.9 4232148.2 3663269.9 3687660.9 2700074.4 2690322.4 2571747.5 2343119.8 3135293 2416698.8 7752898.1 6949440.3 3045190.9 3027514.9 2210770.5 2799246.1 3692520.3 2647464.3 3120839.7 2766980.3 2749404.3 2489807.7 3183824.6 2331430 3609957.3 2837058.3 3108998.1 2930323.1 2552314.4 2902742.3 3378092.4 3717184.4 3507970.7 7520491.2 8255861.7 8559738.4 9641970.4 6500034.5 8463340.3 0 5695033.9 2765709.1 1699076.5 2715108.8 2104217.9 2822234.7 2623552.2 2966659.3 2928143.2 5768040 2686940.4 3030179.4 2390690.7 2606561.2 2800950.9 2978236.4 2821980.9 3664209 0 7880609.5 7153969.9 3293904.9 3095094.9 3555019.9 2559141.4 2090945.1 2496954.8 2443272.5 5576381.3 2874664.3 2741653.8 8467049.3 2233387.1 2757675.9 1847409.7 3252700.8 3852873 2863256.4 4477265.3 2614969.3 7293591 7364888.3 7337568.6 3090242.8 632.5717_56.5 - - - - - 632.5717 56.5 4 632.6619_55.8 1427586 2111575.6 2151244.1 2526176.4 2914398.5 2895844.4 2155467.4 2517108 2566597.9 2556950.7 2477991.7 1463682.7 2793757.5 3021418.6 1986914.3 3162174.7 2726951.6 2532669.9 2132390.3 2241836 2568111 3042247.7 2366173.7 3167197.3 2035720 2322423.9 2718194.3 2561451.6 2205891.2 2418758.4 2309621.5 2013128.5 2407455 2614931 2052502.9 2444981.6 1932928.6 2521520.4 2142882.8 2715394.5 2447621.4 1664976.9 2857108.8 2950630.4 2589143.7 2319894.5 2642712.8 2397735.2 2648251.4 2870133.7 1784936 2674257.5 2546335.3 1847395 2618728 2357556.6 3100224 2741253.9 3166712.9 2008566.9 2068037.6 1737719.4 2294288.8 2207012.2 1967950.8 1611868.8 3119072.2 2594985.6 2505871.8 1372233.7 1942997.5 1809677 2453399.6 2406774.8 2326472.9 2037425.4 2167582.9 2556563.1 2418328.2 2301173.2 2305496.1 2067373.5 2348298.6 2735955.7 1968971.9 2012145 2861489.7 2118156.9 2396400.3 2912943.9 2028609 2594270.9 2577688.7 2575811.3 2445694.6 2950927.9 2275763.3 2402712 2787200.4 2823584.9 2467637.7 2512711 2707293.8 2380244.7 2064821.9 2266846.5 2502531.3 2704607.1 2607174.1 2441692.4 1960369.4 2417088.4 2496169.1 2534768.6 2120068.8 2980012.2 2052441.3 2866007.8 2478141 3208603.2 2642518.7 1784672.4 2047259.4 2884722.3 2593828.3 2247043.6 1964814.8 2868411.9 2474212.4 2366625.4 2065799.9 2635569.6 2829231 2291822.6 2775810.4 2495956.6 2173318.5 0 2206831 2605471.5 2531646.4 1567209.3 1971178.7 3069412 2456278 1832783.7 1532513.3 1534763.2 1554361.3 2633800.8 3017482.8 2623039.1 2911640.5 2818017.1 1903901.4 2766808.7 2803381.9 1860331.8 2616620.7 2103069.9 2890526.9 2088705.6 2694270.9 2333515.5 2707737.7 1769869.8 3041398.9 2159731.7 2647834 2843198.7 2760869.2 2741953.3 2264718 2154389.2 2492633.3 2642272.3 2489762.6 1700460.7 2505432.6 2184526.5 2139843.5 2241059.6 2571468 2345830 2624741.7 2103452.4 2033604.9 2286388.4 1871226.1 2562123.6 2796011 2237370.4 2395188.4 2103367.4 2856010.8 3290231.2 1485625.8 1606098 2514218.1 2297410.9 2157011.1 2223985.9 2468532.5 3036913.9 2021714.4 1496879 2612251 2690413.3 2615287.2 1912510.6 2381062.8 1999658.8 2071168 2479938.4 2373308.5 3001282.3 2939873.7 2171619.1 2707664.7 2051828.1 2520009.4 2145067.4 1985067.1 1701877.2 2531715.9 2893188.2 3044766.7 2692894.3 2466138.3 2642482.1 2167191.4 2303171 2887438.1 2599712.1 0 2662767.5 2359079.8 2385089.8 2337414.2 3190271.1 1424615.1 1917989.5 2476309.8 1979865.4 2201565.1 2831411.2 2559791.4 632.6619_55.8 - - - - - 632.6619 55.8 4 632.7542_57.7 2041087.4 0 1707833.7 1692425.9 1648377 2644134.8 1566492.7 2072294.8 1840638.2 2173509 2159164.7 1958969.5 2640230.9 763973.9 1261768.5 1695584.4 1505055.8 1765892.7 1699424.2 2588001.3 2014739.3 3087277.2 2965627.2 1745264.1 2317792 0 0 1435790.5 1966597.7 2321853.3 1534284.4 2358870.4 2672982.5 1168279.8 2288977.3 2109653.6 2848236.9 1778998.6 907515.2 1160457.7 1460801.1 2296273.1 2708884.3 2114368.7 1976715 1670729.4 2058576.1 2160073 0 1055000.1 2132905.8 1746030 750235.9 1391628.6 1556807 1985441.9 1770332.2 2357953.3 1400551 2334925 1746727.3 1555578.4 1949445 1594831.1 1639660.9 2698134.7 1877365.2 2379199.3 1488818.5 1922576.9 2583197.1 1787606.9 1868149.5 2438702.5 1691024.7 0 2150593.6 1790977.6 1963470.6 2337951.2 1394898.5 1605063.6 2984907.2 2412436 1496093 1544983.3 1918512.3 1173155.5 2766242.9 1883009.1 2342209.6 2058910 2119974.7 1973178.6 2314272 1462453.4 2340793.7 4008312.2 0 2234505 2112108 1941158.8 1308943.7 0 2480102.4 2735029.3 2028302.7 2072397 2979853.6 2024696 1834297 1623039.9 1507534.4 1611480 2720487.9 1342205.4 1863580.8 1227242.8 1530775.2 1811855.3 2035766.5 2416549.8 2643725.1 1849877.9 3174764.7 1747060.6 2814815.6 1250633 1639716.8 1807924 1771449.5 1909797.3 2423269.1 2664572.2 1940010.7 1537680.8 1119458.9 0 1945805.7 2726621.4 2159815.1 2170790.9 2189913.2 1179890 1359307.1 1472288.8 1739720.2 1066799.7 2442574.1 1898835 1676884.8 0 1537203.4 1702203.3 3795429 3628775.8 1785128.7 981726.2 1537486.8 2875001.7 1988861.4 2265316 1802782.7 2082478 2381142.9 1950596 1885328 2342788.2 1099505.9 1645179.6 1611687.7 2004044.1 1674430 1353187.6 0 2148199.7 1820700.3 1802976.4 2039745.8 2280908.7 2246045 2147811.2 1774458.7 1711069.1 2629032 2128533.4 1893304.2 2412927.4 1526840.1 1974091.2 2021706.8 1671110.6 1821930.4 1407747.8 2073744.3 1249254.8 1768268.2 2973324.3 1946871.2 1587693.2 3617236.1 2156348.2 2907050.8 2424822.9 1753490 2207610.7 1914463.2 1827547.7 1397687.1 1949049.4 3607391.4 2049267.2 1850531.8 1742889.6 1810994 1959694.1 2183987.5 1343930 1795473.1 1580114.1 2445044.6 1847182.8 0 1757072.7 2339824 2644290.8 1755702.3 1719747.1 1793783 1875551.2 1427488.9 1423760.5 1818522.4 2335394.7 0 2598750.4 1731232.6 815235.5 2242870.6 1496246.5 1917189.2 1627480.5 1657894.4 1452315.7 1689621.2 1489694.1 2133409.4 632.7542_57.7 C03832;C05447 353-Triiodothyropyruvate;3-4-(4-Hydroxy-3-iodophenoxy)-35-diiodophenyl-2-oxopropanoate;3alpha7alpha-Dihydroxy-5beta-cholest-24-enoyl-CoA M+H-H2O;M+2ACN+2H Multiple NA;InChIKey=SEBZZAWTQNNGPK-YOKOLYSVSA-N 632.7542 57.7 4;4 632.9211_61.1 0 0 4957747.1 4482363.6 4663290.7 6309043.5 7118772.5 8456359.9 6939215.2 5400766.3 12550519.3 8523779.3 4896504.1 6497483.4 6751243.8 8904863.4 6793385.4 4372146.3 6711775.9 4837004.8 6954587.9 7629706.8 5764713.1 10592552.3 5341661.5 6037106.6 6629238.3 10613950.3 6584807.4 6214776.6 7965965.2 6013349.8 5809802.7 5884059.8 8278484.5 6328043.5 5889437.6 7639665.7 10053206.3 5473076.4 3683447.6 5783891.8 5008252.7 5249447 7098830.6 9901260.7 0 4483358.9 4924738.4 4853714.8 0 0 0 3638304 5968616.2 5237243.3 6478231.4 7177466.2 0 9122675.9 5928379.3 9722424.4 9212489.6 8204042.6 7979746.3 7303164.5 4359086.6 10251019.8 6031805.9 6093855.5 6718336.4 7293353.7 4830604 4620149.2 5107770.8 0 6416277.2 10014973.6 6389596.9 6533221.4 5596999.9 8732365.7 5762605.4 7567857.1 9650942.3 8021932.6 5280104.8 8418042.3 5533982.1 8010889.5 7975525.4 5358948 5997910.3 0 5330027.5 7696628.7 6548747.5 4430599.9 4508103.9 1101088.7 0 3678226.8 4788356.7 10950162.3 2836192.9 9689600.9 4891326.1 5224529.1 0 4983634.2 9668165.4 10200490.5 8641706.8 9318894.8 6238152.1 6748004.8 7031429.2 8134182.7 7891986 3640825.6 7363107.3 6841319.1 6318569.3 5120408.4 6046580.6 5287257.4 9515367.2 7019816.9 8012124.9 7842767.5 8633075.9 5893345.3 5616674.4 4966064.1 4858652 0 6770625 0 5895960.9 0 7494460 4970534.3 8146667.4 6980432.2 6583207.4 8337446.3 3656570.6 0 0 0 5117355.5 0 7938695.7 8934352.4 10000396.2 10834975.7 5644936.9 8486086.5 3641224.5 6262248 5421473.8 3969226 8272305.7 6751135.4 7595587.6 6920094.3 5965179 5102938.9 10355676.2 7631161.7 10032224.1 7251589.8 9082643.9 4283647.2 0 5199095.8 4897685.6 6509686.8 6137643.2 6714073.6 5639225 5788860.8 7439304.1 3610691.5 7574926.8 5252960.3 9345253.4 5631579.4 8828937.4 6400876.7 5076503.8 6061974.3 4026288.7 6065492 9211796.1 9278450.3 4156210.7 5676235 0 0 0 3231014.9 5941276.8 8927873.4 9761956 10237823.3 8653148.7 7143534.1 9460395.2 6772957.6 7141996.3 8806221.3 6688704.3 8729693.3 6591354.3 8707954.9 6185264.1 6887972.3 5995207.4 7637150.1 6161573.7 8066767.3 4304507 3500592.2 5815869.7 7118284.5 0 9640458.2 7855619.6 6618449.8 5742194.7 3518850.6 6126469.4 5920033.2 0 6348321.1 6282425.8 7532657.4 3998599.4 6334737.4 6963786.6 5704038.4 6790144.3 0 0 878128.2 4626268.6 632.9211_61.1 C03614 Inosine 5-tetraphosphate M+2Na-H Unique NA 632.9211 61.1 4 632.9592_64.3 0 0 0 0 3274938.3 0 5040097.2 0 0 0 0 5478544.9 5475646.6 4873741.1 2276211.1 0 0 0 0 0 0 7023382.2 5080301.5 0 0 0 0 0 0 0 0 0 0 5119190.4 0 2395592.8 2815433.9 0 0 4717863.6 0 0 5046784.4 1199245.3 0 0 6177925.3 4271378.3 0 0 0 0 0 3154693.2 0 0 0 0 0 6313757.9 0 0 0 3069918.9 3993184.1 0 5315568.8 0 3852584.7 3020204.6 0 0 0 3823035.1 0 2990577.3 0 8093005.4 0 0 4434579.8 6461565 3195806.3 0 0 0 4663817.7 0 0 0 0 3718208.4 0 7777081.5 0 0 6447986 0 0 0 0 0 5887267.5 0 3132304.4 0 1955086.7 0 6547069.5 0 0 0 0 0 0 0 0 0 0 0 6213540.3 0 0 0 0 0 0 6130352.5 0 0 0 3087510.5 0 0 0 0 2907450.6 0 3204112.3 0 0 0 0 4753422.1 0 5812148.9 0 0 0 0 5029863.7 0 0 3948824.9 0 0 0 0 0 7062029.8 0 0 0 0 0 0 0 3629415.9 5283090 6345802.7 0 0 0 0 0 2553737.3 0 3308162.5 6098933.2 0 0 0 0 1328127.7 0 0 0 0 0 0 2673850.9 3602372.8 0 0 0 0 3664234.2 0 0 0 0 0 0 0 0 0 5442484.9 2257553.8 0 0 0 0 0 0 0 0 0 0 0 5442530.8 0 0 0 3203077.9 0 0 7387401.4 0 0 0 0 0 0 0 0 0 0 0 0 0 2825748.2 0 0 0 3527901.2 0 0 632.9592_64.3 - - - - - 632.9592 64.3 4 633.1783_61.4 3816540.5 0 0 0 4963937.8 2024946.1 736623.1 1043329.3 1057854.2 1719148.9 1710086.1 1371211.1 3050102.1 1520839.8 1335967.7 1258957.9 2285434.5 829291 1348584.1 2044353.9 1963659.8 1418509.9 1388802 1153998.5 1161387.7 0 0 745430 1990532.7 0 2280439.5 1263149 1986314.2 699663.3 1396869.2 1483882.2 1857922.7 2267386 1155077 2986609.6 4567176.9 1711779.1 3055743.4 4609120.2 3588668.5 5076948.9 4738560.8 5326536.3 0 0 0 0 0 0 3140481.6 1860816.5 2450206.7 1271725.6 2782552 1576901.7 720798.2 2098109.5 1710619.6 310778.6 1685531.7 3432122 3465992.6 1994381.2 2803698 3388674.3 2888472.1 2118963.2 1444560.5 3428462.6 0 0 3735499.2 2441665.8 2421783.2 3143966.1 3127684.2 2789302.3 3667914.6 1328436.3 2145299 2336824.5 1782228.5 2126002.3 1627788.1 1506030.4 2811555.8 2766862.9 0 2447223.4 2589377.9 867647.5 1047905.4 0 0 0 0 12011017.8 0 0 2145758 1912816.5 2473343.2 1973914.6 2184889.3 2241501.6 2241166.8 1949861.8 2305087.1 2137625.5 2542198.9 2062151.5 2225675.2 1782012.6 1901090.6 1856202.5 2227152.3 2115144.7 1864406.2 0 2298422.4 2192488.3 1811755.1 1940006.1 1821536.5 1871311.7 1833597.5 2022178.6 2313153.6 2184534.9 2342505.7 1794295.9 1880225 0 1757858.9 2968829.2 2644288.8 2171724.4 2348554.2 2167252.1 2151150.3 1898360.5 0 1815700 0 0 0 0 0 173416.1 3837725.9 0 2614406.9 1188338.2 2489692.3 3248898.2 1263333.1 2696535.3 3313893.5 3453075.9 2530600 3386583.5 2892444.9 2656093 461886.5 3207340.3 2394155.6 2969239.2 2246993.9 0 0 2876435 3224596.6 1424631.3 897513.1 3300656.2 3137380.7 2597482.3 2089468 2416223.3 755669.5 1967033.6 806807.1 2134499.3 923336.7 2904818.7 1312854.1 2225272.5 1779802.1 1044746.1 1670386.9 625677.6 0 0 0 0 0 0 2124890.6 1499150.7 1886520.7 1894844 2195290.7 2260687.3 1827813.9 2891366.5 2684783.5 2511991.6 528421.3 1921979.1 2143469.4 2565128.8 2481692 2223912.4 3833990.9 3112743.9 2602539 3569931.6 0 0 4224521.2 2409468.5 1953562.1 2376478 1756424.8 1729841.1 2857037.5 0 2383489.7 2589344.2 0 2338991.5 1948205.6 482085.6 2365707.9 3465464.4 1800614.6 2324959.5 2657202.3 0 0 0 2799775.1 633.1783_61.4 C09755;C09806;C10644;C18403;C19690 Hesperidin;Hesperetin 7-O-rutinoside;Ciratin;Neohesperidin;Hesperetin 7-O-neohesperidoside;Atalanine;Pirimiphos-methyl;Pirimiphosmethyl;Glutathione amide disulfide M+Na;M+Na;M+Na;2M+Na;M+Na Multiple InChIKey=QUQPHWDTPGMPEX-UNZJSITISA-N;InChIKey=ARGKVCXINMKCAZ-UHFFFAOYNA-N;NA;NA;NA 633.1783 61.4 4;4;4;4;4 633.2546_30.6 0 0 2088482.6 1783601.7 0 4491769 326266.9 0 0 1180434.9 7691457.5 1059643.1 1611641.7 1151114.6 1605653 0 1208589.7 2457743.2 7175749.2 903678.3 2352869.5 1337988.3 839406.1 4492490.3 0 3072958.1 2475479.1 24994441 3193123.1 7342438 2546319.5 0 8705278.1 0 12745693.9 5083007 4675261.8 1444354.5 3153932.6 3830743.2 3987235.7 2298339.2 14576144.6 0 2967348 2634720.7 1017816.4 2889991.9 6416835.7 3189691.9 4110292.5 4110752.4 4381459.6 4485348.5 222424.9 1906637.2 652548.2 1283319.3 0 70563.8 1890782.1 3284485.3 1660372.1 0 873957.6 9636284.1 1725631.8 5155956.1 3057588.5 1524586.9 2690124.1 22974609 1416630.7 939087.6 4255161 4994439.5 638763.1 2326120.2 3366373 999361.9 9964361.4 698755.9 0 1637259.6 3993092.1 1671428.7 1958355.8 857875.1 0 10276649.5 7111692.4 7385150.9 11861893.8 0 0 4229251.6 9274602.5 2921465.2 2803631.1 5641844.9 1426459 779417.6 715235.2 3037913.9 411229.9 335768.2 9730630.2 1370384.8 0 5802410 13545458.6 1000165.2 8380998.7 2332961.3 5786628.2 1666425 8453174.8 10588301.1 2906013.6 0 12744684.5 18496789.1 456334.8 719538.3 4035406.6 507611 6698791.3 1333088.8 2618339.6 3343155.4 1373481.8 10400019.4 6958245.3 2418637.6 736756.6 15725382.3 9224320.2 0 127671.7 367600.5 5903022.3 3421887.9 21358314.7 4354295.2 7352402.8 3550925.7 7809387.3 5980296.8 11305882.8 5072499.9 3414634.5 1024088.7 16826904.2 6241567.8 2868056.4 844874.1 658133.6 5334770.1 30847806.4 908195.7 2165392.2 1487248.4 2672919.2 971321.3 10696332 7638009.6 1677372 1636554.6 10398147.5 1314561.8 1702929.6 1198953.8 4233929.4 4593718.7 2255070.5 14673502.5 2632085.8 2339887.3 2736011.1 2274695.7 3984290.4 6387865.2 2217127.6 9463239.6 7236491.5 0 5596855.3 1140045.7 3159169.2 1400882.1 1692730.8 0 2594328.5 2836625.1 2878154.9 3014996 9035396.1 8890896.6 4156569.8 3311392.3 2359395.5 1988225.4 2193120.9 0 3338085.5 5289668.4 1583062.3 3838794.4 3292540.1 2838397.8 1212546.1 1541858.9 1723903.5 3382352.3 2178795.4 2283902.2 3806874.1 6104769.3 1415294.4 3602656.2 3810929.3 2593323.8 3479346.2 3554712.5 2581214 2344887.5 9445680.9 1822870.1 2378567.7 5635290.2 4979900.3 34994571.7 3469905 3642626.9 0 2280686.4 3555969.2 6628998.2 2624590.9 4352208.3 2967523.4 5002063.6 4326228.3 1973151.5 1977020.9 3372652.8 5570760.5 633.2546_30.6 C18154;C18155 3-Hydroxyethylchlorophyllide a;3-Devinyl-3-(1-hydroxyethyl)chlorophyllide a;Bacteriochlorophyllide a M+H;M+H Multiple NA;NA 633.2546 30.6 2;2 633.3987_39.9 10187849 10460841.7 9363377.1 9988034.3 12099612.8 30060873.5 14027940.2 10977905.8 24167419.1 21970046.8 14539800 12359116.7 10100365.3 25926953.4 10925483.8 11010757.1 14052473.8 14346683.2 42566038.1 11793043.6 12943868.7 42838050.3 16265974.7 13666620 18935232.5 10859471.3 11368693.8 37331335.1 45770357.6 20757990 11975894.4 20610342.3 14709317.7 11113584.9 65197399.8 13515775.6 13260088.6 15343914 17349004.6 14140754.7 16463199.6 44325123.2 14470518.2 12681630.1 18151396.6 30006156.1 10410867.1 19835790.7 9859123.1 8817986 10403877.6 9805651.1 9908726.3 25762017.1 30962366.4 21983998.1 13221473.7 19602991.9 9103688.3 12403733.7 33666407 23419922 27582296.4 17280433.5 41310303.5 27678050.3 30211229.7 2591777.3 5724207 7261455.5 27557019 11146793.4 12018936.4 14300798.2 15842444.5 22919182.8 8648918.6 20446258.6 18195236.1 15272562 39848529.8 9667769.7 46156169.2 2076124.7 27920741.8 16568108.4 21363691.3 32359983.3 17030253.8 3993670.3 32124705.1 31855230.4 7539053.1 19611263.7 4219527.4 21635640.2 4803714.5 5667883.9 22543419.3 5140064.2 27097329.3 10962945.1 8538190.2 18554552.9 17288465.8 30733411.9 27664830.4 9867824.3 17131391.5 25865720.7 24098783.9 21944299.9 19291845 23645119.2 17618163 21515484.4 15021319.5 11148791.8 15531313.9 10916414 14526415.7 16991313.3 34846750.5 7832457.9 14826914.8 7330945.9 82134584.8 23815321.7 9082955.4 15334782.1 11837727 15647053.1 23679066.2 28045074.3 11645864.2 21615961.9 12482989.1 0 11834404.7 14366950.3 26091060.9 23877219 11343458.9 13048612.7 27720939.4 13134876.5 14856729.5 38743365.1 11858548.3 13212329.9 19656007.6 4219799.6 30115368.9 10035834.9 28900779.6 16124139.5 13206043.9 9660915.6 6469503.1 17313096.6 28451345.1 23630558 11229178.1 6978469.7 23503246.1 59226646.9 12770891.3 12183207.3 23030901.4 17241429.4 9604000.6 29877964.8 17050808.4 13997723 6690632.3 31961370.3 9059549.6 9775168.8 17223628.8 22271356.9 33171052.8 16709473.8 8749622.7 17199921.4 11284194.5 16224919.9 59062895.6 14815411.6 14859359.3 13971302.7 15809822.8 12433711.1 12092003.4 11501871.6 31501973.3 21937683.2 40790712.6 19517984.6 6642440 6772835.2 5846285.3 8486544.2 20233320 35091471.4 17860620.5 20210443.7 21302351.5 11743719.8 34963268.4 9241016.3 10435781.1 57772200.5 55967044.5 17084627.2 16171598.1 16773444.8 34213012.8 26441450.1 9372420.9 13611434 23075879.3 17085702.2 23456038.8 22319055.5 13990373.4 26118235.8 23352126.2 7555831.9 15945518.5 15079068.7 26760469.1 14139468.3 12699887.8 5501871.7 0 11842476.1 22773211.2 24512414.9 9075874.5 14341804 10336110.9 29001635.5 10471809 5413162.9 11055511.8 3761108.9 22532204.1 633.3987_39.9 C08964 Oleanoic acid 3-O-glucuronide;Silphioside F M+H Unique InChIKey=IUCHKMAZAWJNBJ-UHFFFAOYNA-N 633.3987 39.9 3 633.5082_26.9 0 0 0 0 0 0 2286099.9 0 3013589.4 3356684.3 9725010 0 0 0 1782572.7 0 0 0 3801066.3 0 0 0 2384683.5 3870464 0 0 0 4508827.6 0 10873044.4 0 0 7433168.6 4140212.1 0 8542437.3 4358893.8 3286624.2 0 0 1918286.8 1999943.2 2976746.4 0 4143178.9 0 0 0 0 0 0 0 0 0 5853883.2 0 0 163454.7 822895.3 0 0 5408600.6 0 2242858.7 0 3094479.4 5706940.3 0 0 0 4614899.2 0 3947201.1 0 0 0 0 4731778.6 0 6028508 0 3571540.5 0 3165780.9 4855695.3 0 0 0 2166915.6 0 0 3028508.3 0 0 1314116.4 0 6028774.1 0 0 0 0 0 0 0 1694234.1 1381805.6 0 0 1173950.4 0 0 2733332.4 0 0 7002156.5 0 7829698.3 5039049.2 0 2219336.2 0 7891374.3 5340435 0 5093577.2 0 0 0 4566495.6 0 0 1547787.7 0 4338302.7 0 0 0 0 0 0 2502709.9 3140850.1 0 0 4445390 0 0 0 0 0 0 0 0 3312501 0 2295016.9 0 0 2787197.4 0 1333338.8 3502398.2 4889343.5 0 3944094.7 0 0 0 8488943.5 0 0 0 2229173.7 0 0 2758810.2 8053396.6 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 5780945.9 0 2151820.8 0 0 2718313.8 0 5949610.4 0 0 0 0 0 0 0 5032641.1 0 0 0 0 0 0 4310645.2 0 0 0 0 0 0 0 0 0 1837491.9 0 6421781.9 0 0 0 0 0 0 0 0 633.5082_26.9 - - - - - 633.5082 26.9 4 633.5273_27.4 6894412.4 0 2460403.1 0 3827491.4 0 2633276.1 6107056.4 2712570 0 0 2041405.5 3113836.3 0 2892734.6 5596220.1 5522255.6 0 0 5599059.3 14783836.4 2325897.2 1943488.1 0 3873534.9 0 0 0 3996715 0 4821471.1 6246466.1 0 0 0 0 0 3904644.8 4276620.4 5203069.6 2723888.9 3142666.8 2669548.4 6964249.5 0 0 11177251.1 4599645.7 0 3026854.3 11729108.7 0 15894849.2 0 4074284.8 0 3492350.1 0 1400166.6 0 4843732 0 0 3398672.5 3842225.2 2037055.4 4310676.4 3493997.9 3457279.8 5659322.7 0 7152186 0 11166322.5 0 0 4035196.7 0 5316789.2 5124093.4 0 0 2288437.9 3272908.7 2740606 7266056.4 0 4000839.6 1198673.4 7450582.9 3663474.3 0 3353722.3 1013041.2 1692682.4 6424945.3 4488980 0 0 0 0 0 0 3233680.6 4344650.6 4268665.4 7047897.7 2869742.4 7910679.6 5467265.2 4104381.9 3809743.2 4810798.5 3272750 0 0 0 0 3622142.7 3062944.2 2720770.8 0 2832435.5 0 0 14233637.8 0 3326139.2 0 4161604.7 2100838.5 0 3680822.2 2842554.9 2655537.5 0 6483193.3 0 0 10985597.8 0 2726763.6 2833917.7 5937782.1 4848765.6 9206045.8 0 0 0 0 0 0 3613104.7 0 0 3826724.7 3227935.9 3214311.8 0 4650501.4 2401800.9 0 0 4935913.5 0 0 1654164.1 8459858.3 0 1362215.2 3776630 0 0 0 0 0 0 5992801 10386705.5 3672425.7 0 0 5007354.3 0 6177682.4 1740017.6 5682564.8 0 5309237.6 226539.6 4428655 2090056.6 6786417.6 10335367.2 6608471.7 2024924.3 0 0 0 0 0 0 2860911.9 0 0 0 2790549.7 5033398.9 4150773.6 0 3177227.2 7777447.8 0 2338650.9 7880043.5 2510014.1 5956446.8 4775825.1 398799 4672479.4 3736160.4 7247925.6 0 0 0 3675626.7 0 11061623.8 6201276.2 0 2479620.8 4786095.3 2365697 3895789.5 0 6798775.4 0 6319537.3 0 10931857.4 4280305.2 6536234 1274737.8 0 0 2510288.4 5655153 633.5273_27.4 - - - - - 633.5273 27.4 4 633.7526_55.3 1104069.5 2394769.9 1945127.2 2405760.9 2173850 1207954.3 2218283.7 2115077.8 1307839.6 1925372.3 0 884989.1 1225196.7 2797005 1195188.6 1729866.3 2479228.6 2832643 1720891.8 2954683.5 1181733.9 2333819.9 1820091 1074997.5 1932524 3046576.7 1628721.4 0 1828112.2 0 2041377.4 2570810.8 1440176.1 1396755.4 2920017.4 1477388.3 1985522.2 1550555.8 2573888 1888087.2 0 1663050.1 1319873.2 2096258.5 1062767.1 1681248.8 1747516.4 2220430.2 1752536 2911491.9 2381367.1 2508600.2 3056447.1 2258181.4 1934146.3 785845.3 1567145.1 1728109.7 1323044.2 2877626.9 1000415.2 2981144.6 308674.1 1574996.5 1516609.7 2613708.6 2481891.6 2303493.7 1293540.2 2582734.3 2922386 2180044.1 1300414.3 1701612.7 1617853.5 2435262.7 1679072.7 2026854.3 1435959.4 2096960.4 2199329.4 2275244.9 1185268.7 1133652.4 2353079.7 2411608 2225301.6 930342.9 2013571.7 1720280.5 1993501.3 1535794 2220076.6 1570868.3 1902422.6 1733617.2 2276257.1 2070103 1794480.3 2363501.2 1811345.9 2346360.4 2327091.3 1700635.1 1443787.7 1239934.3 2985853 2062171.8 1830361.7 2073414.2 2278680.2 1601046.5 1959650 1587703 2353745.2 1321760.6 1885729.8 2650677.4 1210006.1 1555642.7 2057362.1 2845859.7 1829233.2 1630748 1973635.4 1775527.1 4488785.3 1678675.2 1344198.2 2126595.8 1807889.6 1131601.7 2515268.3 1697632.5 2004373 1392499.7 2157501.7 0 1144870.9 1865279.6 1215648.6 1391505.1 1613961.6 1969624.2 1981242 2280332.6 2136209.2 1912220.4 3254278.2 2377748 2606873.1 0 3783071.9 0 2395565.4 1972921 1893411 2563492.4 1807786.2 2346764.1 1656531.5 2494887.3 1451996.7 1407606 1728357.8 1911703.7 2363773.7 1355309.7 1932284.4 1603503.2 2133729.9 1449090.5 1024596.1 2067562.6 1125344.8 1534919.3 1789931.4 2338521.2 1771397.5 3271519.1 2662947.1 1194129.8 1718042.3 1233021.2 2216928.5 2116659.7 3073949.5 1270116.8 1121590.1 1777215.9 1351413.3 1271599.4 1586009.7 2662069.4 1555532.6 1641756.5 2369213.5 2185838.9 2453686.1 2100722.9 1905279 1772058.6 1574248.2 1806061.2 2476449.8 2227738.6 2160673.7 1773009.6 2140087 1591074.4 1918913.9 1737685.9 2056734.7 3092256.5 2868471.5 1933385.3 2837723.4 0 713532.4 2298168.3 1237175.2 2034927.4 1758247 2311032 1720648.8 2067400.7 4608800.7 1853922.1 1318553.5 1775889.7 1935501.7 1928219.4 1079220.1 1541812.1 0 2245592.8 1346062.1 1837636.4 1708496 2069464.5 1568019.8 2386817.5 1512684.7 2084894.6 1950613.4 1643652.5 1748193.6 633.7526_55.3 C04644;C17345;C17346 3alpha7alpha-Dihydroxy-5beta-cholestanoyl-CoA;(25R)-3alpha7alpha-Dihydroxy-5beta-cholestanoyl-CoA;(25S)-3alpha7alpha-Dihydroxy-5beta-cholestanoyl-CoA M+2ACN+2H;M+2ACN+2H;M+2ACN+2H Multiple InChIKey=SBYLHTNKEWSLBA-CPRJDYHCSA-N;InChIKey=SBYLHTNKEWSLBA-FVMZPHGQNA-N;InChIKey=SBYLHTNKEWSLBA-SLBTVTNWNA-N 633.7526 55.3 4;4;4 633.9177_65.4 2743647.7 4949892.8 4700498.4 3422728.9 4606379.9 4189215.9 6418202 5051785.8 3619941.6 4298596.9 5402045 7416615.7 4932824.5 6697243.6 4219612.2 6217122.9 4500003.9 3611407.3 2725476.2 3687942.2 3608239.9 6178658.3 4564615.3 5257589.8 4203700.3 4129935.5 5599394.7 5824443.3 3206512.9 2648561.6 4348778.7 4143564.5 3867991.1 4922203.6 3644155.9 5275458.3 3414366.5 3700430.1 6692344.6 4227516.3 2460626.5 2705073.7 3217029.4 4255344.4 3514962 6472738.2 2021262.6 2769090.8 8097505.8 4296450.6 0 3027966.8 2856315 4400643.4 3394667.2 2852171.4 5881170.8 3155122.9 7000417.6 6328044.5 4649453.4 5529388.8 5515812.8 7091887.3 4482367.4 4919712 3106164.6 6170849.2 3529339.8 4596961.4 3679035.8 3378932.7 3190122.2 2791771.5 4511671.2 3241635.1 3379935 5755426.8 3606197 3795789.7 3285178.3 6770008.8 4217954.5 6443756.3 6277782.5 3838071.8 3425918.3 6047486 3169127.3 5701853.5 5475500.1 4262610.5 4131874.6 5878453.7 3125723.4 6084221.5 3200729.1 2982162.1 2938481.3 0 0 4005116.2 3432389.3 7583175 4166986.1 4841058 3560236.3 3335138.2 3986585.4 3521377.5 5428295.5 5568352.9 4177659.1 3854694 3139497.3 3693199.3 2857206.7 6137868.2 4186464 3460238.8 5697375.6 5009248.6 2862813.1 3494601.4 2822102 3312317.9 4769074.4 5803367.9 6468408.1 5381397.5 6683174.4 3648475.5 4192480.4 3923996.9 2836854.1 7331318.4 7217628 5846688.3 4507691.8 5507178.6 4497222.3 2633203.4 4925500.5 5357582.6 3768307.3 5202898.1 3842280.1 4769873.2 831661.2 0 5581685.8 2593206.6 5949500.3 7052811.2 2732106.2 6833861.6 4020557.2 6489246.2 3780165.1 3193120.8 4778396.9 4565763.2 3672989.9 3768069 4053728.7 4261265.4 3609090.8 3395660.7 5869358.1 6888276.8 5069067.5 5771415.6 4878323.1 4094420.3 3069333.1 4116167.9 2566784.9 5490771.7 3088883.2 4201292.6 2803970.1 2942035.8 6658906.7 2419922.1 4214455.1 3935162 7622161.5 4192349.3 6795460.4 3666097.6 3595380 4918215.7 3155090.3 4042892.1 5062606.3 5786658.2 3668624.5 4242906.4 0 0 3046903.3 4572260.3 4147542.8 8769770.7 6490309.4 5885328.8 6353661.9 5373875.2 3956824.7 4609813 2354144.9 4335375.9 3836902 5442471.6 2902914.3 6374954.2 4168457.7 3618766.3 4579477 4709297.3 3401456.9 3301750.8 4107759.2 2611598.8 3323156.1 5410163.2 5935474.7 5845406.7 6998346.2 5479338.2 2956056.4 3462884.8 4051841.9 3894569.3 0 3124650.7 3334230.8 5711709.5 3312406 3437952.9 5819580 3397968.7 4660135.5 2966871.6 4849141.6 0 3971791 633.9177_65.4 - - - - - 633.9177 65.4 4 634.2187_276.9 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 389245.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 493814 0 591305.1 0 279819.1 242928.1 0 372539 451403.6 401598.7 404338.6 371583.6 0 487330.4 436785.2 368293.9 0 481992.7 420255.2 0 0 0 0 410898.2 419025 290513.6 0 358574 155331.3 0 439334.6 502147.9 0 0 0 0 334557.2 220282.9 0 0 0 0 0 0 309651 445941 0 0 0 284380.6 0 0 0 0 0 230087.4 0 0 346834.7 434477.3 343595.5 477459.7 0 451705.7 0 0 0 0 253337.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430339.5 0 330887.6 0 0 453711.9 595128.6 0 0 0 0 0 0 0 0 0 0 0 349188.5 0 0 0 0 393699.1 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 346471.5 0 415393.9 299589.8 399823.5 0 400157.3 359581.5 522949.2 326847.8 494106.6 197318.4 315442.8 440069.8 0 0 0 438614.2 0 0 294139.2 403758.5 0 464801.2 486844.5 0 0 0 0 0 0 0 0 347314.2 0 0 0 0 0 0 0 0 0 634.2187_276.9 C04275;C07028;C12331;C12629;C17010 12-Bis-O-sinapoyl-beta-D-glucoside;N-Acetyl-N6N6O-tridemethylpuromycin-5-phosphate;23910-Tetrahydroxyberberine;Isoswertisin 2-rhamnoside;7-O-Methylvitexin 2-O-beta-L-rhamnoside;2-O-Rhamnosylisoswertisin;Dehypoxanthine futalosine M+ACN+H;M+2ACN+H;2M+ACN+H;M+ACN+H;2M+ACN+H Multiple NA;NA;NA;InChIKey=HFUYHHROXLKXRR-UHFFFAOYNA-N;NA 634.2187 276.9 4;4;4;4;4 634.2588_30.6 0 0 4081581.6 0 0 0 0 0 0 0 958534.6 0 0 0 0 0 0 197043.2 1021184.9 0 0 0 0 641661.7 0 0 0 4740707.9 0 0 0 0 0 1184239.2 670193.8 0 0 0 0 0 0 0 2839588.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3425332.1 0 0 0 0 0 0 0 994280.2 0 667471.1 0 3249845.5 0 2070011.2 0 0 0 6571486 0 0 0 0 1668211.2 0 5661609.9 0 293961.8 0 0 0 0 949371.8 0 845425 1243736.4 0 0 654843.8 1184329 0 0 0 0 0 0 1215139.9 0 0 2931923.1 0 0 1769530.7 3827935.7 524451.3 2383141.1 0 841490.2 149392.3 2507971.6 3323556.6 797722 0 4755523.4 7929323.1 0 0 1446708.7 0 0 1211192 195760 1097653.9 214591.2 3007294.1 2275275.1 0 135276.3 5374106.6 2767250.2 0 0 299328.5 1747580 1136764.1 6290661 721927.9 2346788.7 1121180.5 1831651 2862875 3443944.9 0 0 0 6813614.6 1609080.5 2393561.4 0 0 1484014.6 8237412.2 0 650934.2 0 0 2097118.4 3037831.4 0 1924469.2 60526.7 2108220.4 0 0 1725616.6 915767.6 0 0 4804038 0 589759.4 676119.7 0 1509270.8 2194814 0 1966270.9 2253658.7 0 1495725.4 0 1071459 0 0 0 0 0 1799479.4 515128.6 0 0 1363598 1980899.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1040911.4 1029953.8 0 1108390.7 0 0 2745401.1 0 0 0 1567714.8 0 0 1265155.1 1106190.1 7581874.9 0 0 0 0 845965.5 1870441.1 0 679923.8 0 531782.3 960395.7 0 0 0 0 634.2588_30.6 C18154;C18155 3-Hydroxyethylchlorophyllide a;3-Devinyl-3-(1-hydroxyethyl)chlorophyllide a;Bacteriochlorophyllide a M_[+2];M_[+2] Multiple NA;NA 634.2588 30.6 2;2 634.403_40 17540475.1 9004258.2 7591662.6 9448078.7 11575321.2 32009149.2 13767049.4 10533967 22403595.8 19690001.9 13835294.5 12866062.1 9388279.7 25322992.9 10859232.8 10316753.2 13626124.1 13539594.9 39474003 11738395.6 11712608.5 38609510.1 15192538.3 12330807.2 17398665.7 8911580.6 10314760.7 35847260.5 42133325.1 20817767.8 11318556.8 18817457.9 13152656.4 9822533.8 64075895.1 12082941.6 12474704.8 14168753.2 18330967.1 13907539.1 15565512.4 22228401.6 13830267.9 13527864.1 21008841.5 31927697.8 9337008.3 19662417.3 16373858.1 8186489.6 9550979.4 15297472.3 13147343.1 12785439.2 17305206.5 22382788.9 12993753.1 18360742 9714757.1 14041317.4 33968908.9 23774102 26316503.9 17772107.1 45650161.9 11725788.1 28764508.4 5133591.4 7034595 8377340.5 17307537.2 12581911.3 13579570.3 16055902.6 12096369.7 27928702.6 11831008.8 19889677.5 18864474.3 6383763.5 39413651.6 10029901.4 44944613.4 1621124.8 26950379.4 18317944.4 19457329.3 15054842.2 16994463.3 4969027.8 28604621 27941341.8 9020964.8 18568378.6 2371808.1 25112994.4 5448707.7 5090058.9 12500920.8 17364708.6 10397586.5 21341419.2 10786197.1 9495456.6 16790868.7 10421566.6 13657922.5 8659652.1 16559318.1 24040759 29761575.4 20127596.7 18878508.8 30043209.3 16181898.5 20105336.1 16121876.5 9814582.9 14357793.6 9316456 13387361.8 15094462.8 21510786.9 8487799.4 16118498.9 6924331.4 55528095.7 15501900.7 8249474.2 15022655.2 11265273.2 15447974 22342156.5 27696974.6 10696260.6 20702922.4 11807084.4 0 8477842.2 14162109.5 17086750.9 23190407 9852005.2 12452952.3 27211959.8 13433441.3 41840811.9 49364415.2 35778925.5 28055988.6 18006109.5 5278223.8 13574591.4 8957222 25893427.9 14774781.1 12841903.1 10216124.1 6829322.7 15207126.8 24667707.3 20780041.8 9665258.3 6546125.4 20450241.6 51052830.1 11024093.6 10839294.6 20021262.9 15209901 8481889.3 26308480.3 15634455.1 14935498.2 5729662.5 13902450.4 8990998.6 9461792.3 19432433.5 24115222.3 20424533.3 15818322.5 9623772.8 19003342.6 15011858.5 17701171.8 23151541.6 15995233.7 16185124.2 16647755.9 17492244 12592919.7 12882199.2 12339552.5 32380504.8 21777478.5 68366390.2 25714038.8 18387806.4 22554496.9 5526210 22449251.7 19606098.5 34693993.5 17838851.1 20344463.6 19914092 13616178.5 17819684.6 23279766.7 9954942.8 20650023.3 55946204.9 18279621.4 6631468.3 19933014.5 16701568.2 28153920.4 9322374.3 13395659.1 19108349 15830648 29045109.4 45274776.3 12666025.9 23107657.7 19630380.9 6288732.4 3514993.8 13121757.3 23216226.2 12232976.3 11614336.3 4485134.6 0 10026359.3 20822868.6 21724305.9 7139327 12307038.9 9002173.7 33172650.6 8319639.2 3494437.5 16743900 0 8876738.5 634.403_40 - - - - - 634.403 40 4 634.4189_53.3 0 9018677.3 11538499.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8806155.2 11681545.3 2601462.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11099484.5 7136435.5 11966126.1 15224996.7 13334140.5 13627347.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12592494.9 8857439.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1700087.8 0 0 0 0 5981062.7 6771945.2 13551590.2 9592319.9 16444417.2 8210217.3 0 0 0 4633608.6 0 0 0 0 0 0 0 0 0 0 0 3987478.1 0 0 0 0 9521145 0 0 0 0 0 0 3574293.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28156325.4 29099163.3 20385693.8 25981127.9 12502922.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13221753 0 0 0 0 0 3235315.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16153578.8 10155642.6 13513307.7 5868455.2 11944809 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12682877.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5944185.2 0 9102952.5 0 634.4189_53.3 - - - - - 634.4189 53.3 4 634.5394_28 42185534.8 32628703.4 46477368.8 39722702.8 33710646.9 19500606 33905489.5 58898232.9 35709285.1 29147840.4 2751046.3 28399803.8 35634828.1 17684230.9 37985951.7 58294584.8 66676155.6 29121728.9 12612350.3 64058519.3 59161039.6 41105241.1 29808973.3 32089920.7 39647563.6 35083395.8 38121082.5 10118499.1 41510112.7 4603638.8 75181659 49842423.7 35222710.5 40228807.8 3959615.3 30334333 40928385.2 36982652.8 32061609.1 54508820.6 28791579.6 34448742.4 52154100.3 70944868.2 36457819.4 25909763.7 91902996.2 46270624.5 47141036.8 49891348.5 46095341.4 31791790.4 26305359.6 30104437.8 43063961.9 21396432.7 27577362.8 25831652.7 31093473.1 15180894.4 20933350.6 22552647.2 21901885.4 35237302.3 25262056 44416738 41100573.4 41833382.9 36117514.7 87376734.8 35146070.9 74936861.9 27008112.1 18829034.7 38472248.4 40555021 46578775.1 30842395 53617186.4 33103623.4 31465924.2 28064276.7 15938796 42631819.4 34426046.1 43193373.3 40068251 45916703.1 17982842.7 95475894.1 18469773.7 28836415.1 22058741.4 20285517.9 41986061.5 60140308.8 74128051.5 43432645.8 50623898.8 43352612.4 35689672.7 28634588.4 39342001.3 25200853 66766394.7 74009539.1 58367616.2 30494777.4 78641673.1 55263514.9 41376972.4 30180139 41722668.2 41890930.5 29577461.4 25227022.6 36225962 31841202.8 30354201.2 38485035.9 31607502 29725383.5 30269828 46593911.3 43739415.7 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27532936.9 29324535.4 23175547.3 27979788.4 28115347.6 23106292.2 26056342.4 26186410.4 24689843.5 24224039.4 27772578.4 26711080.8 27449864 29946384.9 32511637.9 27043314.2 29265922.2 29989384.6 29961301 28054129.6 29213249.4 30666734.8 29523064.9 32312891.3 29450680.5 29269121.1 30760072.2 34014927.8 33686066 33008395.3 27824908 29826576.4 26611483 18562843.2 30172508.4 29145276.1 30347191.3 29472409.8 29128289.1 23530600.6 35518329.2 32163273.4 25796787.5 27719952.2 28611488.7 28143078.6 32613514.9 25556076.3 30978404.5 27317651.8 26896385.9 24940015.8 27550390.7 32878551.9 27289599.4 28415233.9 29351145.4 24321618.4 32749662.3 24701666.7 31000448.1 30209083.2 23066828.7 24513638.5 26448204.6 26431013 26978957.1 23365403.7 27300796.4 25196514.1 12262702.4 25420658.7 27360079.9 28159639.4 26725956.9 22439635.1 24068843.7 23834262.5 25223673.5 23875402.7 27042145 27110550.6 21904417.8 635.3782_65.7 C13949;C20202 9-Chloro-10-hydroxyhexadecanoic acid;9-Chloro-10-hydroxypalmitic acid;9-Chloro-10-hydroxypalmitate;BRACO-19;9-4-(NN-dimethylamino)phenylamino-36-bis (3-pyrrolodino-propionamido) acridine 2M+Na;M+ACN+H Multiple NA;NA 635.3782 65.7 4;4 635.4128_47.7 29696712.4 39231786 40185437.8 44403765.4 35969297.9 68606564.1 42964187.1 53356062.5 62700765.5 66205297.9 54588242.5 45736737.6 36263813.8 64217825.4 35302400.5 38881025.8 39240501.8 49517199.3 82221477.7 39839444 44538059 81202682.7 40012731.9 44509213.1 60171147 52846847.9 40469982.1 88293230.9 85768335.1 48451462.9 35133469.4 54689973.3 47424804.7 30517969.4 118916983.6 41789843.9 39258998.7 51613148.9 54107349.9 44792949.6 51361377 61516859.8 46750277.6 34956087.6 52146394.8 66899068.5 42436605.6 49173278 43941107.5 44104254.5 53761214.1 57282707.6 70727852.1 71168268.5 44579291 50212023.7 48014519 54513228.1 23099689.6 45140434.4 71665468.8 65701284.1 55457185.5 41360461.1 80976255.5 44765930.3 72434516.4 26915826.7 21863907.8 34499210.4 51949702.7 42241292.4 47816973.8 50959341.8 66405185.7 82991734.7 40257527.6 58264228.1 64279499.9 30350813.2 67063076.1 31936578.4 90658646.5 20458917.9 50913519.7 51820435.2 54572903.9 54092765.9 66772351.5 24958160.3 51997693.7 59771759 38842047.6 51045335.2 24443564.4 63169777 39391468.4 47226034.5 59700632.3 46599699.1 50661731.2 46106520.7 69053268.6 42096625.6 65540288.7 40183386.7 46633366.7 53756649.9 47497845.6 78157634.9 45840661.1 58731485.3 61061431.2 63275465.8 49420157.7 55692476.2 41260298.7 30619152.5 65572099.1 32352562 63810207.2 49745289.8 60928536.8 49545096.1 41386216.3 45665653.4 89210821.6 54230634 34708580.1 43536645.3 40366272.1 55846540.6 63431587.2 62189911.7 42652199.8 51128267.8 35970830.9 0 36794653.3 47018349.9 48601030.3 57257280.5 53831959.4 35811665.1 71976058.7 47892724.8 84899699.8 90142079.4 50462116.7 59495774.9 71315628.1 32100276.3 45478368 37871745.8 46251999.4 36609947.5 51101176.7 45376190.6 36201802.5 53186548.4 85254577.9 42099590.3 47944132.3 33276386.1 61146177.5 120296434.7 36269713.7 35095448.4 52618302.2 52007637.7 34880985.2 54175591.5 67455858.7 70404668.3 34116699.1 53519336.3 40452748.7 42167917 54544078.4 56866399.2 48359567.3 53579032 25210092.4 65427430.8 51122061 41557203.9 70834653.7 40098409.8 57159458.9 44950543.3 44090435.1 40355229.5 39972937.4 49060380.7 69584076.8 62137515.8 86925727.9 59213751.6 37303058.9 54806434.7 57732724.5 54367039.1 61676450.2 70238672.8 44094315.7 63636039.3 53542481.3 52704595.6 51438183.3 30744400 33895710.8 42506128.2 97376824.8 62417231.2 36875542 39334766.7 59835464.4 59856538.3 35878857.4 37206183.5 47179268.9 56436481.5 59166815.3 65725703.1 34360449.2 78037563.2 77686426.6 43336429.2 20000887.3 57462307.1 61621948.6 56370364.1 35377574.3 21714876.3 0 26072582.9 47020601.8 71385095.6 31579862.5 60656485.5 41338557.9 73173805 26902475.6 42580862.8 56143565.9 43762139.9 55619554.2 635.4128_47.7 C19763 Soyasapogenol B 3-O-D-glucuronide;Soyasapogenol B 3-O-beta-D-glucuronide M+H Unique NA 635.4128 47.7 3 635.5036_26.5 0 2073299.7 1445022.2 0 0 3560720.1 1231058.9 1537175 1483683.3 1404657.2 648836.1 1093830.5 1091412.3 973124 1113365.7 1103448.6 1407321.2 1269516.2 1045863.9 1589465.6 1871184.9 848297.8 1150831.1 872330.9 1200894.9 1196857.7 875845.2 1920785 1257360.5 2172572.7 1663929.1 0 1508795.9 1012872.3 482608.2 1614196.1 1017079.1 1749982 2369540.3 1022670.4 0 1889825.6 0 0 1926906.6 4643809.3 0 2167813.8 1017724.6 0 1254350 653889.7 0 0 0 0 0 0 0 2330213.3 0 0 0 0 0 0 0 1256446.7 1319095.2 0 1834157 0 1181615.3 660917.3 0 3368838.1 0 0 0 912904.9 1298163 0 620997.7 1286796.8 1460973.7 0 1652340.4 845876.9 1932071.3 0 0 0 1548214.3 673740.7 1545087.4 0 2771491.5 0 0 0 0 0 0 0 0 0 0 1310659.9 0 0 0 1698395 0 0 0 1783553 0 1041258.2 2004895.9 1895869 1401780.4 1156458.7 0 0 0 0 0 408057.3 296982.8 0 1592034.1 1693299.2 1189048.4 2161816.4 0 2185703.1 0 824853.5 1205615 0 1993626.7 1885128.9 1210097.5 0 1932089 0 0 2377902.8 0 0 0 0 0 0 0 1448832.3 0 1322534.5 1355214.7 1636890.3 1601055 0 0 1907946.6 0 0 1573561.8 0 2148302.5 1620214.6 0 0 1672998.7 0 0 0 0 0 0 2341180.9 1956850.3 0 1458693.1 0 0 1598845.9 0 0 0 0 0 1202257.1 0 0 0 1836913.3 0 0 0 0 0 0 0 2653985.7 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 481625 0 0 0 0 0 0 0 0 0 0 0 0 635.5036_26.5 C17566 Coixenolide M+2Na-H Unique NA 635.5036 26.5 4 635.5242_26.9 0 0 0 0 0 0 0 0 0 0 1979994.7 0 0 0 0 0 0 0 0 0 0 0 1088791 0 0 0 0 0 0 2006667.2 0 2145212.2 0 0 0 0 0 0 0 0 2553024.2 0 4517060.3 1962334.7 0 0 2704276.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 945133 2137919.1 1529648.2 0 0 2370500.5 0 0 0 0 0 0 0 0 0 0 0 2753427.2 0 0 0 0 0 0 2902967.8 0 0 0 1609250.7 0 0 0 0 0 2521899.6 0 0 0 0 0 0 0 0 0 0 0 0 3326604.8 0 0 0 2095378.6 0 1530991.9 0 0 0 0 0 0 0 0 0 0 0 0 1199237.2 1592276.7 2798062.2 0 0 0 0 0 0 0 0 0 2687381.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1647965.5 0 0 0 0 0 0 4445652 0 0 1397168.6 0 0 0 0 2229912.7 0 0 0 4604698.9 0 0 0 0 0 2778787 1670683.9 0 0 0 0 2379740.1 0 0 0 0 0 0 0 0 0 0 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1215223.9 0 2547000.4 2904076 2864002.1 1936175.6 1662539.3 1806041.9 5356520.4 1678523 2218718.3 2232424.3 1712680 722198.6 2498823.8 5346199.1 2944788.9 2731613.9 2605444.7 2043495.6 2191734.1 0 1488171.1 3619192.6 2478199 2128166.7 2992609.7 2124476.5 2467907.3 3719679.6 3513320.7 0 2078232.8 2739847.8 2044397 5326287.9 2969670.5 3054739.1 0 0 4452791.9 2981046.7 0 3207512 2643416.9 0 3300654.6 2210950.5 0 1950481.8 1159414.6 4988951.6 0 1783118.4 1168014.1 3040338.9 1917044.4 2790274.7 1330336 4301588.8 4390937.2 470244.2 2658472.2 2297362.4 1932449.3 3003721 3128603.4 3213439.6 4068367.1 2648146.1 3326990.7 2325051.8 0 3652393.3 0 3342400.1 2778234.8 0 2680507 2824018 4257350.2 0 0 2637848.2 1800931.5 2691920.7 3325623.4 3575489.9 1925173.8 4073625.8 636.2614_48.5 - - - - - 636.2614 48.5 4 636.4166_41 9408778.9 12461775.3 15580167.8 9699313.5 9835395.3 23035193.9 8457357.2 7185726.9 19002755.9 20255918.7 21381935.6 9984234.8 6189384.1 22048633.4 15027889.7 5725152.8 9466709.7 12388342.6 33260037.3 8665036.4 9661458.7 32094879.7 8478900.2 9954412 14351812.7 16878280.1 32161600 47189552.4 37544775.4 27897113.9 8286875.6 15432734.7 10448926.6 7022882.7 52259666.1 14246760.8 10242191 11374690.4 13756605.1 10949457.4 14056722.9 17978162.2 14245640 8828948.4 15068545.7 22007745.6 9211827.7 14752146.7 28525710.3 34869068.9 40771951.7 37094658.7 54858527.3 33507798.2 10818046.1 14550097.6 11183929.3 15079239.6 6864015.7 10407575.4 19978509.3 14938194.5 16829805.4 11678554.7 22086810.5 8738089.3 17492686.8 7247296.9 9132332.5 7776017.3 9868492.1 9987658 12028906.4 14989921.6 33449912.2 35258872.3 7778574.1 13231738.4 16968838.7 5622981.3 21972619.6 8210582.9 24716204.7 4260984.5 20396807.8 13594085.3 10409956.2 10145991.4 13471809.5 11830000.1 17837019 17844805.9 30533665.1 16501670.1 3814258.4 17879101.1 10539684 35482789.3 28353336.1 41187259.1 31227041.2 38836830.1 39415393.7 14530901.3 15585065.7 11318272 13518309.3 13067996.9 14414664.1 20059151.5 15709770.1 14015919 13572633.1 13267509.8 15712541.7 16225993.3 12315031.4 11034590.5 18991254.8 9436306.7 14623470.7 15271647.1 15207769.2 20825826.8 11842832.8 13856752.7 23493982 12604828.5 8292551.1 14270242.2 11733479.3 21756390.4 14029498.9 19798520 10718294.8 15814428.6 9839651.4 2220898.2 10187919.2 11285711.2 12260396 19360979.9 12389961.5 8295886.4 18062579.9 13025341.8 44120065.9 57533073.4 56250398.1 30299102.7 48703602.2 6578693.3 23534949.8 10086434.8 12202931.4 9392778.4 11240978.2 8281603.4 24583575 13675541.7 23767895.3 12391542.9 11455719.7 6994275.3 17057457.1 36010257 7140090.1 8091753.9 16339823.1 12932626.8 5852483.8 14754720.1 18186126.3 51986590.1 10946206.5 12204445.2 12916758.9 11885227.4 21326408 23315928.8 13219272.4 21932281.4 6813479.9 15550078.3 11065211 9677385.2 24644529.8 10133920.7 14955148.6 15847494.2 9404749.1 15270527.9 11519636 11980893.1 23869797.7 18090732.4 47233960.4 41432659.9 35037047.8 31018245.8 27949961.1 32711549.1 24592711.4 16852185.1 8426232.7 16339977.6 12290210 9942324.5 12475329.5 19654804.6 8314592.4 13171977.8 24926231.2 14679946.7 10015905.7 9939383.8 9001309.4 19113116.3 8935361.3 11142118.7 11565893.2 10166282 28750483.6 50334538.2 12121462.3 30294409.3 18955239.2 8170969.6 9800137.3 15858351.5 17087864.9 21257213.8 8422071.3 5185026.2 2903174.3 7775782.6 10523263.7 21234583.7 19373569.4 10932971.9 8811022.1 20621013.2 7731069.9 48892057.1 42145666.7 36977247.9 13168670 636.4166_41 C11840;C15757 N-(3-Oxododecanoyl)homoserine lactone;Enniatin B4;Enniatin D 2M+ACN+H;M+H-H2O Multiple NA;NA 636.4166 41 4;4 636.5206_56.9 0 5730286.1 3292446.2 3162560.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3539574.7 3564938.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3402414.9 3523972.1 4468462.1 5140015.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3307683.9 2881475.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3764030.2 2994204.4 4406384.5 5711601.2 3210492 4884089.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3158748.5 0 0 1695053.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3128114.5 3259648.9 5712044.6 4362733.1 4491677.4 3382885.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5778737.9 3047899.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3503680.1 3706819 3752709.8 4109137.8 0 5280860.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2507268.5 2901739.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2490797.5 2674387.6 3672598.6 0 636.5206_56.9 - - - - - 636.5206 56.9 4 636.555_28.8 35013097.4 36537970.1 49658334.6 46184105.7 38125603 16204848.9 26731692.8 57597164.9 30889757.3 31437468.2 5307975.4 24735924.3 39984962.6 17425532.5 40154743.7 44357193.8 50917315.1 33879059.7 16862429.5 44266370.1 48623545.6 32957331.5 21780642.2 28741819.4 32915743.8 37089139.1 35288393.1 13429088.4 33625344.6 10437375 62379445 40604203 20272585.2 31184844.9 146832.6 18594404.5 36473709.8 34537680.2 34966813.6 48591559.6 23898273.5 26378552 47349401.3 48863557.9 34641671.7 19375192.2 62528223.8 43785496.8 41054187.1 46163415 39706870.3 29138636.4 27692620.5 28374883.7 31486608.8 21878166.9 31628451.9 29442914.6 23728292.9 16556610.4 21622989.6 26505070 20348395.1 27562265.3 24851966 32158276.5 24510777.8 35421479.6 29993859.1 53308078 38055282 61599154.8 24351791.4 20997459.1 39311904.1 45074583.2 39153535.5 26419585.7 54876440.2 27017661.5 32811484.9 24205989 4856417.9 36864934.8 22483178.5 28931745.3 28983854.6 35282117.8 20741428.1 64772662.7 12061128 29542261.7 16307440.1 18712318.5 41488108.7 58610187.3 66595021.7 47641607.8 47582305.7 37413986.8 31105818.8 37532131 33975225.6 18295517.3 56975530.8 66958340.6 35058562.4 36017476.1 65426992.6 44763147.6 30829896.7 33729020.6 32806108.8 33439076 22212381.1 21170229.1 27595588.4 27388452.1 32132977.9 33516536.5 37639055.1 23230948.7 25834660 43877373.6 32541249.2 67550078.7 0 28748939.3 31523855.7 56823893.2 23762817.3 26595929.9 26521448 26798149.6 23357967.3 18971008.5 46547690.1 1622412.5 28789573.3 60009403.5 13381143.1 25306990.5 39881190.5 33732530.3 18882202.6 46626874.3 30274896.9 30381616.4 24302856.3 36028551 27449232 46517894.7 36786701.3 18882104.2 7766589.4 15760915.1 30919012.8 28519522.2 30967763.5 39642444.9 22234139.6 24881104.9 34270912.4 39458608.4 22100789.9 14828666.6 32836805.6 41493210.2 20504736.9 31369192.4 38793500 20942743.7 20354902.4 32348376.7 58079703.5 23734465.3 39043747.5 40162569.5 57999548.4 21439426.9 13050416.8 25982723.9 41446989.4 36737393.4 55505176.2 20391807.7 39339323.7 28048073.4 37001809.1 20430949.3 31610704.8 20208604.5 72865752.7 64370223.1 49284257.7 18408064.7 24098106.4 32290328.6 46992579.1 32365621.7 42950383.2 37114828.5 27228760.6 12048218.3 22439842.8 22442343 34475575 41568841.9 12616293.8 20700512.6 25025964.6 25969714.4 8673402 20706151.7 60813256.5 28575369.4 22171377.7 49511197.6 24392611.6 27689973.2 29008927.2 43269987.2 46757507.9 39362408.6 13924556.1 40310703.7 12737979.7 57179495.1 45521377.3 25370173.8 62259038.7 33086930.4 30510141.2 36237408.6 0 44418009.5 15399867.7 52337811.8 24593566.2 51611101.1 30564788.1 31683073.9 27555970.2 53591271.7 49121084.9 40839704.7 36411953.5 636.555_28.8 C13861 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol M+ACN+H Unique InChIKey=YEJYLHKQOBOSCP-OZKTZCCCSA-N 636.555 28.8 4 636.5661_56.4 0 3942816.3 2780147.6 2878372.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2820942.2 3197155.5 2053685 0 1828027 0 1398852.6 0 0 1642205.5 0 0 0 0 0 0 1661082 0 0 0 0 0 0 3303455.6 2617256.9 3344311.4 3765527.7 2715449 3273805 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2706566.2 3545461.6 0 0 0 0 0 0 0 0 0 0 0 0 0 1136056.8 0 0 1775661.4 0 0 0 0 2629338.3 2439877.2 3308705.2 3031174.8 2579678.7 3366686 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2431299.6 0 0 1417183.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2488634.6 2505223 3965641.5 3349298.8 4231990 1905901.8 1748686 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4492325.2 2432472.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2368739.9 0 2751797.1 3235580.3 2068963.5 4292981.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2327435.6 2570262.2 0 0 0 0 0 0 0 1460114.5 0 0 0 0 0 0 0 0 0 0 0 2438876.6 2338430.8 2724190 0 636.5661_56.4 - - - - - 636.5661 56.4 4 636.6552_55.8 4881230.8 4229941.1 4302890.3 4371892.3 6302789.3 6781643.8 5808015.8 6534547.2 6331655.8 6650555.4 5441094 6655925.7 6209329.6 6599198.9 6624228.4 6554215.6 6905100.1 6378650.4 5672358.4 6183545.8 6227390.3 6444612.5 7194870.9 5197353.7 6443408.9 4932055.1 4267270 5485989.6 6083414.4 6401389 6083026.5 6873534.6 6133301.4 6655731.1 5831492.8 6000537.9 5826156.7 6181333.3 5764588 6348104.8 6687616.2 7147060.4 6218901.4 6815809.8 6012898.9 5357218.6 6328259.2 6229553.4 4681554.8 4659090.4 4233319.4 4497694.1 4459225.9 4513940.8 6088373.1 5690934.3 6589933.1 6611140.3 5912117 5999279.4 5070023.1 4432996.7 4946029.1 5636587.1 5333937.4 5483570.1 6302342.4 6172734.7 5908115.6 6026290.4 6161945.8 6595558.9 6404136 6250074.5 4814722.6 4386279.9 6613822.4 5523971.4 6043754.8 5715218.6 5967523.5 5968256.7 5917461.8 7044644 6606893.9 6878236.3 6287192.9 6726997 6342946.8 6289023.5 6740480.9 6437340.9 5207512.9 7150205.5 6535351.5 6655119.8 6857565.6 4928470.7 5014413.6 4360773.2 4395023.1 4836408.2 5061795.4 6690583 6406804 6013835 6109387 6416619.9 6272770.9 6033851.2 6601705.1 6109942.8 5306379 5485005 5813692 6515363.1 6337138.2 6093735.1 6151709.1 6704070.6 6893734.2 5852428.3 6721279.7 5057976.1 6186430.2 6194709.7 6548259.8 6192606.2 5824737.8 6498431 6374381.1 6548354.7 6372924.5 6868126.4 5868985.7 5548995.8 6211825.8 0 6359643.3 6087616.4 6170576.7 6805266.9 6765868.4 7012836.5 5513752.2 5222164.2 3662558.6 3779953.9 3855870.9 4814142.1 4181985.9 4906261 5978833.5 6534634.5 3214477.7 6901294.4 6095356.8 6598783.1 5994305.5 6581319.4 6514678.8 6348372.3 6546078.7 5487414.3 5887597.8 5442012.4 6524162.9 6211507.4 6134173.1 6248218.6 6230081.3 6001271.9 5947962.6 4451399.6 5317376.7 5868577.6 6096558.8 5295446.8 6588732.6 5758697.6 5011552.4 6428819.1 6190983.8 6866868.2 6182073.4 6080440.9 6200259.2 6282215.7 6217685.2 6017008.7 6696192.9 6796645.8 6710270.2 6426986.4 6547674.7 6822358.3 4121726.9 4369540.2 5041415.4 4365575.5 4088478.4 4467513.7 6745584.9 7060263.9 5443275.9 5183451 5959616.3 5928838.5 6524728.6 6444339.9 5779372.1 6351008 6200916 5894131.3 5993771.9 5785675 6422646.3 6708705.3 6321259.7 6616704.4 6863070.5 6463108.9 4337188.7 4640350.2 5660396.3 6380812.1 5595586.9 5862155.7 6317214.3 6011905.5 6447499.1 5492005.2 6840692.2 6276027.5 0 6846767.1 6943760.8 6141651.3 6424601.8 6348431.4 6092259.9 6762699.5 5983352.5 5038910.4 5016546.3 4425548.4 6344666.2 636.6552_55.8 - - - - - 636.6552 55.8 4 636.7476_55.9 3715001.3 3035768.1 3113989.2 2753949.2 3570100.5 2046521.9 1789833.5 2037673.2 2272692.7 2638564.2 2886427.5 2419355.5 3191870.7 2579993.8 2725733.7 2261555.3 2691032.9 2479033.8 2718402.4 2735071.6 3167479.9 2927846.2 2865863.6 2757084.8 2490552.3 2752761.2 3200491 3831106.1 3072056.7 2655519.5 2605505.7 2923503.8 3294281 2835419.8 2681357.4 2955120.5 3256411.5 3389835.8 2831861.1 2982429.1 3761637.9 2530179.1 2618485.9 3410401.9 2889138 4072884.3 5170913.4 4118244.8 2809818.8 3009557.9 4396057.2 2860279.1 3547819.6 3817981.3 3176617.6 3312289.1 2873584.1 3022512.4 2866810.2 2819239.9 2288087.2 3109037.2 3424947.1 2590585.1 2623131.8 4161866.8 3953591.3 2979421.6 3240431.3 3908646.5 3192161.4 4241063 2861613.8 3576337.8 2429565.7 3789177.1 3513695.2 1668254.1 3052718.5 1963383.5 3260871.4 3500443.1 2545230.8 2315799.2 2656096.3 2219115.1 2044352.7 2097230.3 3501260.6 2937469.7 2732445.9 2489308.6 3885287.2 3039255.2 3289433.6 2785781.7 3931124.7 3152729.1 2633939.9 2853497.4 2600204.4 3185236.3 2457088.8 2402107.9 2425410.8 3104030.8 3775365.4 3764998.2 2102258.6 2855658.9 3284827.6 3491399.9 3256308 3156758.2 3457514.5 2585260.2 3053516.6 2106828.6 2271658.6 2490687.4 2314287.6 4046665.4 2710593.7 2688420.1 3279619.8 3249321.3 4004208.4 3100254.2 3051728.2 2615085.8 2770561.3 3909975 4045472.6 3632230.9 2348712 2356650.4 3080205.2 0 2273775 2774403 2476643 3004146.1 2984228 2681226.1 2946771.4 3817613.4 4239497.5 3447892 4542444.1 3181634.6 4561131.4 1997636.3 2259761.7 2377780.2 3749482.5 2061028.5 3018406.6 2440819.9 3068598.3 3229015.8 2486168.4 3145495.5 3436462.4 3042180.7 3040679.5 3739882.3 4015856.6 3105084.1 2411871.5 2845457.3 3215241.7 2784354.8 2834484.2 2799626 2296732.7 3711442.7 3560589.8 2293882.2 1998379.3 4070843 3873880.8 3475863.1 2881664.1 2735199.3 3302194.1 3651506 2939769.5 2587402.2 2700211 3262666.4 2195013.1 2796756.6 3212818.1 2962955 3126913.6 2349589.2 4520679.5 3660999.7 2818677.5 3464384.2 3452591.6 2064888.3 1872678.9 3130121.1 3645264.6 3568462.9 3513295.9 3705755.5 2425394.8 3020387.8 3548497.6 2929706.2 3270753.4 3766961.2 3464509.6 3341859.7 2882234.6 2636354.2 3553851.9 3511845.8 2372657.7 4157930.1 2780346.6 3465003.8 3822073.1 2678343.1 1420314.9 2972953.4 2070829.8 3133740.5 2379224.3 3702874.5 2027959.7 3397850.6 0 3172063.9 3329129.3 2395764.8 3073945.8 2929229.3 2925406.8 1993151.3 3072706.2 3555004 2772828.1 3077578.9 2551363.6 636.7476_55.9 - - - - - 636.7476 55.9 4 636.8805_65.8 4467450.9 6618052.1 5020048.7 4605290 4015073.3 4948957.9 6727657.8 4898661.7 4273641.2 4580208 4647338.9 8467498.9 4322756 4010949.9 5358279 8883401.4 3879908.8 3894225.8 7092250.5 4487487.2 4787531.1 4702753.1 3188761.8 4352153.2 6434013.9 4498110 4357945.2 4619580.8 4771277.6 3593194.6 9393543.5 4503915.1 4942335.5 4397238.1 4330353.2 7485032.1 4504111.9 5683421.2 4779666.5 8624353.5 5968440.1 5433812.5 5593423.1 6362509.7 7244646 7554014.8 5755237 4451362.5 4719282.6 4572859.5 4429998.8 4459733.3 5387717 5465758.6 8240952.7 4730020.8 5565378 5600295.3 4258458.7 4665717.2 4681996.5 4074471.3 5133997 12115923 4584822.2 5111627.2 3916093.5 5098048.7 6769169.2 5267325.9 4375136.4 4508740.9 4599473.1 5295374.8 4940051.5 5125035.7 6410938.9 5140828.9 5290620.2 6948936.8 5083687.3 5375871.4 5331099.6 4778932.9 3825574.2 7536863.4 7948037.7 5063035.5 4778502.7 4609851.3 4409091.2 3853717.9 4623424.5 4031953.1 4902297 4863017.8 5416460.1 4682313.1 4592755.9 4862129.4 4612351.5 4811342.7 4528275.4 6372408.4 4461710 4817215.7 5214248.5 5446510.8 4100777.5 5674451.1 4673546.4 4811792 5242628 5053873.8 4578304.6 6326750.3 4959850.7 7189786.7 4874515.3 4654912.7 4264174.7 5023094 4427441.6 5011019 5186289.6 4726283 3837868.7 4969681.6 6431507.6 4750036 4917221.8 5150989.7 4855393.3 5375385.1 4816588.2 12673926.3 5086363.6 2641383.9 4941531.9 9132784.6 7027361.2 7434781.7 4771314.7 4774876.5 5056448.4 4848676.8 4833487.1 4647180.7 8899325.5 3939132.6 5644390.3 4005162.5 8618895.4 4806017.6 3847516.3 4402833.7 6575206.2 5613484.3 6964570.3 4334749.3 10630252.6 4333488.8 4611281.6 4928095.3 4397433.3 5332240.5 3946512.9 4952569.3 5005119 6746252.1 4796260 4589791.3 10616636.8 4619858.8 4200073.7 4463001.2 4457465.3 8478755.4 6249221.9 4864891.7 4638491.7 6163365 6456743 4117896.4 5763604.7 5511319.2 4469145.6 4597586.1 5789824.9 4333688.3 5768286.7 4414988.4 6255968 5370600.8 4568279.5 5559459.2 5714594 4057268.2 5860521.4 4385711.2 4462358.9 4326880.1 6203264.9 4129464.9 4903370.9 6445719.1 4375184.7 5767333.7 5060474.9 6904814.8 6539695.2 5710569.6 4635226.1 4754753.9 6614610 4738510.8 5090877.6 4919035.6 4619183.7 4928952.3 9065206.9 4590953.6 4475269.9 4472840.3 4794518.7 9323617 5974251.8 4294362.4 5005939.4 6420918.7 10323670 4542376.5 4722188.7 6933530.7 2601886.6 6558287.7 9255258.7 4638700.9 5033679.5 4590691.1 4537967.9 7634316.2 4601330.9 4484608.2 4466408.8 4220616.3 4436079.1 636.8805_65.8 C17106;C17109 Mertensene;Plocamene C 2M+H;2M+H Multiple NA;NA 636.8805 65.8 4;4 636.9257_65.6 0 0 0 1114431 3915967.5 0 0 0 0 0 0 0 0 0 0 1053233.9 0 722374.6 0 1371101.8 2311625.2 0 1211649.8 0 0 0 0 1377083.7 0 863512.8 770178.2 0 0 0 0 0 1175112.9 0 0 1309926.1 0 0 0 1766382.4 1788039.8 1796604.4 5945911.2 0 0 0 0 0 0 0 2649936 0 0 1168149.2 0 0 1239577.2 0 0 1838940.8 0 0 1773203.1 0 1226016.1 1588440.7 987079.1 0 0 0 0 0 0 1213680.3 0 0 0 0 0 0 0 3013826.8 1960236.8 1614575.1 0 0 592087.8 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 1075642.8 0 0 0 1230587 1669392.7 0 0 0 0 707478.9 0 1126817.9 3019232.9 3613201.4 1600152.2 0 0 0 0 0 940066.6 0 0 0 0 0 5576427.8 1348847.3 0 0 0 3034089.4 0 4028548.5 0 0 0 1397882.2 1900140.5 0 0 0 0 0 1330712 0 0 0 0 0 0 0 0 0 0 0 1209056.2 0 0 0 0 0 0 0 975846.9 978450.4 0 858393 1103850.8 985550.9 0 0 0 0 0 0 0 988145.6 1819697.9 0 0 0 0 0 0 0 0 983809.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3173735.8 0 0 1211868 0 0 1050857.2 0 1213314.2 1179459.3 0 0 0 1315926.5 636.9257_65.6 - - - - - 636.9257 65.6 4 636.9443_62 13210381.5 0 14967130.3 9975479.9 6592727.1 12267848.8 10303734.6 8627483.7 11170776.4 11321132.2 5962329.6 15471479.4 9522273 8977256.5 13422792 8512818 11553238.1 6857292.7 11429114.1 8820965 9619807.7 12109177.9 8937816.9 10488496.4 12233411.7 13697763.4 9448237.6 12351204.1 14343809.3 6277679.3 10547924.1 11262552 12602833.6 8389624.1 10152858.6 12408198.1 6122572.7 13107228.3 6460399.4 10453896.4 14612562.8 10067536.9 13559003.4 11361353 11530489.9 9094845.5 14254766.5 14416661.7 7117465.6 0 0 0 10669795.2 12587773.6 7441534.5 8972306 15428224.8 11509590.3 7890002.4 11603507 11838461.4 9108259.8 10544010.5 8672870.7 9620362.4 12084787.9 9111274.6 12153031.1 8786653.3 6731442.9 9758109.6 8103293.7 12807336.4 16154193 13703041.1 8773562 11944093.3 7125517.3 11730173.8 12074672.3 12040230.3 10640782.4 14132350.4 11263852.1 12260789.1 8138171.1 5921254 5602203.3 13986824.7 10170568.3 8117470.7 15459120.3 13390489.3 11504880.5 10392718 11678922.7 13270717.1 0 11792212.1 0 0 0 0 4692719.8 14196982.9 11978676.9 12260485.6 13890331.6 13271935.5 12925743.6 8092153.4 7678665.7 11762326.5 13917952 10621872.5 13422528.8 12012877.9 9998410.3 9260305.4 10510059.6 9851424.2 12139925.1 10795851.4 12824100.2 11120590.2 9774527.4 14616888.5 10972199.9 12670011.6 11022208.8 7472545.6 9615522.4 14957631.9 9504668 12727468.7 13099367.1 3978585.6 0 5786616.3 8282141.3 8937299.7 9765669.6 11700107.8 13844881.4 10882089.2 11602584.4 11164785 7967108.5 0 0 11316997.9 0 11106354.5 10757103.4 11275053.1 8270642 9202264.3 11511583.1 8061408.8 14502920.9 11098981.2 14528790.3 15584181.8 12262666.7 8540936.6 10187137.5 15852714.6 11105450.3 14607080.3 11569151.2 11867860.6 10588969.3 13009851 10453199.6 0 10788428.2 12399384.4 8620012.2 13749717.2 12881145.6 8370451.2 8483564.3 7000658.9 9142833.7 10944980.4 16520707.7 10503936.3 6189600.6 12846484.3 11843174.6 12173823.3 8877680.8 5051858.5 11573838.9 10360469.2 7430985.2 5433514.8 12198156 0 0 0 0 13242224.9 9617809.6 9161867.4 7283887 9081537 9180777.5 14445823.9 14573670.8 10991634.1 14643692.7 13018317.6 12673633.4 9881031.5 10830585.7 12717538.5 8709414.3 10018807.6 8847828.8 9393634.8 9972519.9 0 0 14297432.3 12971422.2 14345655.2 14825932.5 11207290.7 10630027.1 17084962.9 12355435.8 10815369.9 6942163.8 0 13542581.6 5921295.5 11463479.8 10825020 8638076.7 9352105.5 8380306.8 6779895 0 0 0 7266896.8 636.9443_62 - - - - - 636.9443 62 4 637.275_48.1 4630637.4 2145586.9 3129267.2 3886663.2 3443460.9 0 2182620.7 6890846 0 2803195.2 6365819.2 1698241.5 4639939.3 2974250.2 4266748.1 1342789.3 0 9424492.3 6401514.7 1805751.8 0 4921758.6 2316712.8 0 2398075.1 4743751.4 0 3745081.9 0 14967649.1 0 6925407.4 1760858.1 0 2589512.7 1998971.2 3236934.2 0 2325748.3 4379926.1 3349093.4 1798221.6 0 4319415.8 4458490.2 6113783.3 1809682.2 0 4502133.2 0 3411940.7 2473730.1 3762111.6 0 6155004.9 4201604.7 8571243.4 4379374.2 2746953.9 5345527.7 2547031.1 6086290.6 5543989.5 3315066.8 5879400.2 0 2861220.4 0 2882281 0 16763716.5 0 2518091.1 2690424.6 0 2750349.6 0 2970032.3 2228965.6 4959459.2 4045454 4369550 0 0 4964163.2 2676063.3 3198215.5 0 0 0 0 6541073.6 0 0 3312937.9 2595574 3101376 3086906.2 2576149.2 3387901.1 0 0 4704719.5 0 2933029.1 0 0 4368957.6 0 0 0 10157941.5 0 0 2341810.8 1366104.1 2561446.7 5004058 6480899.7 3370446.9 4567108 3625725.4 3442400.8 0 0 3272167.3 3459016 0 2524999.2 2273912.8 1994352.5 2654407.5 0 11821099.8 0 0 0 0 0 1643321.1 3089279.5 0 3108999.2 0 4384320.6 2650692.9 4332288.9 0 2231874 3888884.2 3664018 5338863.9 0 0 0 1648153.3 484672.4 0 0 2793079.6 0 0 0 0 0 0 0 1903782.7 0 797891.3 0 8344630 0 0 3231252.5 0 0 3135498.8 0 0 5882216.8 5812196.1 0 0 0 4849654.4 3650555.2 0 0 8300617.7 0 2754717.6 3627312 927883.5 3752492.5 0 6795843.7 0 0 2812395.3 0 0 0 6629169 2030034.1 0 7003567.2 0 2146601.2 2414171.6 0 855076 3094750.2 2373757.8 4589719.9 0 2662569 0 0 0 0 0 2563066.3 5513713.7 4221278 7714210 0 4281221.1 0 2137112.6 1680735.5 11295281.1 2976563 4463993.6 0 0 3198692.2 8545277 5158612.5 0 0 3042936.8 1592732.1 4877852.7 2002940.3 3330088.2 0 637.275_48.1 C10855;C17686;C18489 Convoline;Lappaol C;Tebuconazole 2M+Na;M+2ACN+H;2M+Na Multiple NA;NA;NA 637.275 48.1 4;4;4 637.2987_29 0 16163603 10426531.1 9576346.5 18771111.9 22769775.5 8155734.4 29328201.7 46937121.8 23402109.4 18693090.2 11778790.4 20490040.8 31324962.1 8219342.5 18118781.2 10374815.3 16005643.2 23201656.7 26583957.8 38936060.8 33454926.1 27065920.3 23967750.6 47498036.2 10825464 18437479.5 35152655.4 42962684.4 44373471.3 24111837.1 38139849 26322574.5 11567350.3 30368887.1 7898166.3 10721429.9 18457408.7 15579368 23182323.4 8935180.8 10191119.5 58017826.6 10611841.4 13050569.6 27386720 10632191.2 15652485.7 15700873.9 13395883.2 12528195.1 8268258.2 0 5634577.3 1101601.5 21009106.7 35380027.9 31122182.2 21572129.5 28363364 33564509.2 28299681.2 26943833.9 41890853.3 12603968.1 31071943.2 18174141.8 28749877.1 25174359.5 35251747.7 0 0 7669868.6 24106498.3 7489034.8 4660682.7 14799114.1 7398064.7 24684799.9 16958162.2 23132593.9 40024990 41657785.7 33195727.5 23466605 24388066.6 35604094 28454495.1 27730915.3 21561890.3 29000537.4 30707225.7 31977034.8 41065875.1 28206255.2 32726726.2 26991173.5 4515646 9710657.9 22697218.5 11387538.4 14689160.6 8903583.7 15359530.4 39909292.7 32991285.2 38121957.6 28403999.8 23582447.7 48045610.1 19845146.3 37321599.4 37049610.9 42833810.6 48803804.6 32551418.1 30499772.3 21169859.6 47208870.1 39926546.3 17845376.7 32946522.7 15865693.4 14889292.5 31275408.7 22721222.8 35941817.4 31060652.3 16119911 22722277.7 20229876.8 33026542.8 19908377.6 13877217.3 43182990 40703169.2 30200803.6 1427006.7 19211914.5 9119037.2 16410645.3 17313745.7 24774299.4 19733352 8098981.6 28991018.6 0 7456614.9 14299479.9 15857274.4 8659700.2 10018347.5 38703251.2 18093673.1 25018632.6 24941397.1 13138723.9 30470189.9 25948127.1 47448931.3 31426037.2 15139951.9 38040281.2 41518509.5 41904657.6 55136099.4 32025906.3 22416935.8 33561708.9 27537996.6 29031629.5 37079524 20488534.3 0 10016420.1 16730633.5 18880679.2 14818081 5387574.8 25146187.4 9799889.4 6559053 10279712.5 0 7447526.1 6594695.5 14590873.3 22327873.6 11010720.9 12058670.3 10807745.4 23587797.3 10961804.2 7393049 21492729.5 24091305.4 14416851 0 16049353.5 8278078.1 14757747.6 17703376.8 4926766.4 16538159.2 15807948.9 21807431.5 22467079.9 33795930.7 6580197.2 29389408.5 37936384 15322970.3 14944974.4 28728510.9 32987105.8 19838218.4 10316016.4 28026635.3 18200639.6 5377383.9 25625146.2 20142212.9 0 13007692.8 23586540.3 48436228.4 23558123.1 18777908.1 37993069.3 28851372.4 60429454.8 36514773.5 4098878 34685140.8 2194270.3 20100497.7 15647188.5 44162346.5 21770603 17521024.1 29649829.5 24932757.9 15308135 0 9214874.1 17855313.7 20261216 637.2987_29 C01737;C09981;C12661;C15652 Neomycin B;Fradiomycin B;Framycetin;Zearalenone;Pantethine;Neomycin C M+Na;2M+H;M+2ACN+H;M+Na Multiple InChIKey=PGBHMTALBVVCIT-VCIWKGPPSA-N;InChIKey=MBMQEIFVQACCCH-XVNBXDOJNA-N;InChIKey=DJWYOLJPSHDSAL-ROUUACIJSA-N;NA 637.2987 29 4;4;4;4 637.3055_25.2 19451338.2 32410182.1 13002226.8 12206526.9 45390660.9 40643013 31479656.1 42302628.3 48965954.5 56760689.1 37948572.1 38216481.4 42481328.9 53027594.3 45106783.4 44641908.9 48240977.1 63242975.3 39342726.2 70408963.5 69683104 56281990.2 47517465.8 42673077.5 71236211 12723438.1 11923185.8 56570803 51267860.9 51160339 58867630.3 47615932.4 53704309.9 61145340.1 47569223.6 50961280.1 59242540.9 45796116.4 32965773.6 70279912.8 29651882.1 35864424.6 60881608.2 44921547.4 49581515.4 33235919.1 37650031 29181464.7 13372347 13781741.9 26974165.3 29359575.8 15780430.8 15079677 46061436.4 41480578.3 60802625.2 52616550.1 43394941.9 42492342 48358804.1 57123509.1 41384706.6 47517845.5 54208185.4 64571693 33706202.3 43829445.5 52841160.2 78423747.2 51575489 56269965.6 33156401.6 59650938 10765488 10740217.7 40746947.1 27672693.7 66107347.2 63903966.4 53769535.5 44882810.1 60620313.4 38339550.5 27255573.8 34362169.8 44599676.8 36915119.5 51045550.4 41575148.5 37932953.1 39938657.5 39605278.9 56154327.2 34912977 59896447.8 55516070.6 10051103.4 9658591.5 40342637.5 21841875.2 23149012 11131165.2 37390423 62023008.6 50306957 54783500 42420672.4 54092827.1 62620868.9 39496475.4 52707816.4 51932553.5 57159141.1 61963610.5 36608192.4 38862808.9 57775363.8 57021580.8 48096961.4 32187952.3 48574491.9 34698642.3 8797279 52886638.9 51351406 78143647.7 53618015.3 38093208.7 37792609.3 35247615.2 52916821.5 48233959.1 49917101.1 60670585.3 55572583 51443708.2 12121531 59870433.2 42015980.5 39140699.2 44337001.6 34915771.8 32671374.4 36012238.9 55227272.6 12422982.8 7786067.5 23673069.2 26295693.7 7400406.6 11145977.1 40166631 40410671.4 30995964.4 49444518 40848339.9 73551858 26468666.2 55904553.7 37257126.3 41557781.4 43995351.9 71836794.3 46728706.5 71239621.7 47664886.9 38476894.2 37615005.5 54534704.8 57446755.8 34914951.8 34703489.2 10758671.1 15870917.3 33569120.6 66389060.5 40018810.6 53796852.6 71129940.9 43396468.2 34536133.5 52254365.8 48664394.2 45543677.1 44705312.8 55777466.9 40206825.4 49731749.4 44176476.8 27212680.7 56088994.7 41631456.6 49572203.5 61922475.9 34585113.3 17219315 20117713.5 33766532.6 36664315.9 11989880.6 11724390.4 38451886 52310921.9 55943090.8 43370006.3 51920864 48904357.2 37692079.2 38421578.8 63578123.3 35460392.1 39071127.1 54095093.8 40259324 44862849.8 49190862.1 53244469.3 50272484.6 51806930.1 56880846.3 42551071.9 9672345.6 10545367.3 43733873 51207406.7 33876486 29490631 50593378.9 44891220.3 75000165 43903822.1 44760486.9 57532582.5 25590157.9 69793232.5 26532057.5 55170337.7 73954533.4 49866599.3 36434222.8 52194117.4 47861825.6 14930863.6 14647356.8 34119392.2 22524086.2 637.3055_25.2 C01737;C09981;C12661;C15652 Neomycin B;Fradiomycin B;Framycetin;Zearalenone;Pantethine;Neomycin C M+Na;2M+H;M+2ACN+H;M+Na Multiple InChIKey=PGBHMTALBVVCIT-VCIWKGPPSA-N;InChIKey=MBMQEIFVQACCCH-XVNBXDOJNA-N;InChIKey=DJWYOLJPSHDSAL-ROUUACIJSA-N;NA 637.3055 25.2 4;4;4;4 637.429_39.3 35901964 80451107.4 71338032.8 80731532.5 39035124.8 78628029.8 41569817.4 40096693.9 78144536.8 76552650.7 30083820.5 55807219 41110753.1 71254640.8 36580655.7 54528662.6 59775726.4 50610340.9 114561566.8 62566644.3 57270952.4 90115677.9 49897120.5 34031717 88203808.4 85667264.7 89087076.4 103875745.1 96546596.2 58243105.1 56242660.3 71569924.5 65280231.6 42199735.8 126042180.9 53546505.8 41675453.7 77877536.9 62236094.5 64978336.2 64466752.6 86773208.6 48872506.8 55615344 65441281.1 79420265.9 42304721.9 70330319.3 83395901.6 69583772.3 81002960.7 97308312.4 101447217.3 109108722.6 55630614.1 58983487.6 47205325 53014337.3 40640500.8 50343193.5 94246395.8 74598430 67597388.7 52767385.3 98439437.1 53410502.5 93222015.3 38420591.9 34833162.2 52978461.5 66746762.7 65645120.3 53013638.9 45634860.4 99946484.4 102576852.3 53232107.2 62624110.9 82496621.7 46698842.7 83418596.1 48740612.5 90672793 23628008.9 58125838.2 80926111.3 56962457.8 68758858.4 59367349.4 49207558.2 72605261 75290983 45833143.2 48042643.2 23678936.9 84340233.1 55980648.4 79114670.8 83900452.7 87919271.9 93013130.8 88983125.4 85708043.9 54644550.8 62558158.8 47650165.7 70169134.1 77674924.4 63555358.4 88448424.9 73541933 44607034.8 65020111 58092771.7 56634313.4 73885483.6 47915459.7 38810609.1 95908333.9 55458553.8 88782455.9 67394583 78739741.2 94704446.6 55482147 57256364.5 63263324.7 67597705.9 45500286.9 64963232.3 55489205.6 64502711.1 77763836.5 51381562.2 51132485.7 47948562.9 62221016.9 0 55766884.9 62175164.9 63992791 76025462.3 74732131.7 58569399.1 76199919.1 80096053.4 123157369.1 117545756.6 102582424.6 91779370 121244205.7 58969395.8 59805084.5 65695202.5 62158207.9 61811846.4 43005771.2 41615420.9 42796197.3 64360367.9 89527506.3 69286600.9 57128057.5 40968514.9 73555182.6 101141833.3 54393466.9 37959924.6 43042531.4 46244519 45445184.5 46958785.7 79723534.2 111040665 61516579.4 50475576.1 54179598.9 61951216.5 100436322.7 74868874.3 41924803.5 68120661.7 32925647.1 56096575.1 72781022.5 57440801.3 100485982.6 36380387.6 94573885.7 62436313.4 62188107.7 49330804.3 59981327.2 71092130 95046237.9 71327478.7 115920593.5 77765610.9 80896316 98382764.6 94682490.3 96430905.5 70046150.4 52810858.3 52784804.8 77457604 57076565.7 87376915.6 69027357.3 32325779.6 50035896.1 56575495.2 97304116.7 82483230.1 72627151 53719751.1 64599417.9 70296147.6 43596295 44630150.3 57487189.6 55756435.2 99090929.3 94822241.9 34518777.4 81310578.9 83273081.7 70074118.4 29211046.6 80989083.7 69626143.8 73084912.1 44977908.6 28492205.5 9687238.8 51725467.7 52873843.9 70917337.2 54881881.5 80849027.8 60719201.2 98318925.8 43923364 84277531.3 81545232.6 74747485.2 66019749.2 637.429_39.3 - - - - - 637.429 39.3 4 637.56_28.8 14437823 10621431 18860612.4 18318174.3 13102686.1 4891492.1 11358156.8 23135279.4 14045641.8 13083445.2 1685083.4 7665367.7 12919957.6 5544080.5 14307905.5 16171654.6 20935276.7 15124837.5 6998742.8 16674084.8 17133054.2 11952711.2 7887730.8 9444683.8 10014874.2 13890566 13673768.3 5877518.6 14985748.3 2226698.6 19306549.4 16219213.1 7656886.7 11884245.4 0 6832992.2 15089136.1 12102799.4 13487994.3 17641488.5 9702472.5 9985161.3 15967105.1 21090991.4 15610129.8 7940478.7 23071460.5 17917664.4 16585406.7 14833468.1 16344013.5 12312489.4 8955150.9 10380082.3 12887132 8185816.7 12122167.3 10402155.6 11043647.9 5179268 7854169.2 10690421.8 5833110.8 10067234.4 8895722.9 12729409.3 8868218.8 13217379.4 13260433 20186525.8 14176436.6 23057190.3 9219353.6 8359412.7 11872688.3 14152985.4 14715853.3 11236403.1 19229298.4 10870840.1 11956042.2 8196147.9 0 15403900.9 9029629.5 10483341.3 10829574.3 14269561.1 7898855.9 23589306.2 4049400 10446699.1 5535847.9 7095047.7 16658596.9 18738502.5 24392303.2 22355625.7 19042910.8 14961074.5 12923697.3 14863010.2 16476506.1 7145890.5 21349643.7 24476177.3 13296996.3 10930852.6 22457133.3 16503509.5 12338935.5 13940830.4 12499294.3 11798509.6 10758797.6 7798737.5 7921117.4 8348812.1 11630145.1 12090434.2 14604764.3 8573397 11334293.7 15368979.1 11908534.9 28195199.6 0 9040146.8 11088779.1 21120537.4 9916229.7 11368156 9692395.1 10005332.3 9540653.4 7920844.5 16758517.9 1351094.3 10140139.9 21780214.1 5417880.9 9678321.2 14908703.9 11904531.8 8002827.4 17405195.6 12204120.7 11362329.4 10247542.1 10145486.2 12156792.2 20597565 13498496.5 6671457.1 0 5892653.1 12614299.7 11908117.2 11465582.5 15670560.1 8513304.2 8393854.9 13418357.5 13515804.5 6564222.2 0 12293129.6 12636860.7 6183465.9 12232456.7 14348017.3 8641364.5 7091310.3 12628875.8 20104415.5 7585878 15304397.5 13220199.7 20691042.2 9128511.7 0 10469995.9 15573784.7 15300129.1 22627202.3 7776607.5 13318098.5 10519050.1 14565177.5 8271382.2 12636549.2 8596642.9 26864038 24084158.4 17317295.9 8002816.7 7930392.4 6589203.3 19127494.5 10842972.2 18335084.1 12407411.2 11534071.7 4467294.3 9640195.5 9161790.6 11626582.9 17349356.5 4887042.9 9562878 8809390.9 12344179.2 5850391 8265429.8 20207666.2 10760433.5 8287375.3 17197728.4 9405035.3 11853405.7 9694892.5 17347691.9 19965059.5 15959127.2 5905162.4 13569322.2 4338225.8 18113932.1 20356008.1 10097946.7 24238996.7 11734162.1 12349726.5 14224132.2 0 19897451.4 4957336.8 21876322.1 10763559 16975899.3 9837243 11604216.2 9775062.2 17587296.3 16935191 16220099.7 13224336.1 637.56_28.8 - - - - - 637.56 28.8 4 637.7471_54.9 1224920.1 1411170.4 2088186.2 0 2076414.8 1253610.6 1322538.8 1410337.9 1186605 1015656.6 0 1754848.8 5091467.2 1527489.3 1385057.5 1464376.2 1412888.9 1749487.4 0 1464489.8 1287466.4 1095557.6 1811438.9 981670.9 1274981.5 1840394.1 1569658.2 1505513.6 2013278.6 0 1771917.2 1942565.8 1529179.7 900374.5 1652791.1 0 1483016.4 0 1283562.9 1176800.6 0 1241443.1 1227855.5 1494203.1 1528935.4 1333063 1630406.9 1888523.6 1931790.8 1723551.4 2310887.9 2121202.7 2799732.8 0 1850931.3 949595.8 0 1282903.3 671319.7 1868071.3 930735.8 2404603.4 1311946.1 794629.9 1166530.8 1797046.4 2153919.7 1594190.9 21296.7 1428264.1 2470769.6 1263866.3 1135475.1 1422340.8 0 1932923.5 1301680 2086786.4 879056 1553941.9 682137.9 1501088 2497397 0 1689509.8 2079915.3 1038684 1675211.6 2416109.8 1534919.5 2193134 0 2532255.7 1265300.4 1117511.6 1051630.3 1657792.2 1864464.8 1836948.9 2293710.7 1809933.3 1861342.6 1646033.3 1404194.5 1417258.6 1144392.7 2040149.8 1240790.3 1905989.6 2091941.4 1272869.7 1526034.3 2991665.9 2690395.4 1663754.4 1719466.9 1027743.4 2084017.8 733307.3 1350766.9 1967527.1 2346938.4 1865361 2153429.2 1542460.3 1811227.7 2444889 1371268.7 1204487.8 1457095.4 1176007.8 493952.5 2697861.4 713275.4 0 0 1824080.6 0 816340.9 1390881.7 1688022.3 137363.6 774139.2 1883689.9 1626320.3 1872277.8 1178062.7 1884730.4 2324788.4 1465873.9 1104392.6 0 1707430.2 0 0 948155.1 1759493.5 1738927.5 1837981.4 1578671.9 831867.4 1788004.3 922604.5 2227487.8 1636350.7 1687669.9 1247577.6 894066.7 516798.2 1321860.1 688977.1 0 0 2094180.6 0 2317523 719438.6 1989442.5 2089899 2084085.2 1780083.1 0 1739277.6 1646243.2 2788155.1 1858422 0 956665.3 2009213.5 1890036.6 2805386.1 611153.3 1566846.1 2161712.7 0 2133074.1 1714056.7 1526014.3 2104456.7 1825652.2 1692160.8 1771822.6 1944111.8 965629 1657365 1190238.7 2499537.6 1594063.1 343666.4 904243.9 1254751.5 1728696.2 2406610.3 1562218 2408525.7 1334315.2 2309413.5 1213081.9 1078079.6 1841165.5 1382298.6 2056302.7 1859989.1 2035352.3 1556029.3 2049280.1 2894707.2 1627899.4 0 889783.2 795841.6 2777749 734440.2 0 0 1329793.9 0 1489007.7 1074017.7 1575872.9 1020697.6 1902186.7 992401.2 1974530.9 2996215.8 2277356.9 1341056.6 637.7471_54.9 - - - - - 637.7471 54.9 4 638.3101_25.1 17840676 31551984.7 9882036.4 9162243.8 48763728.9 40610363.2 33486144 45347335.7 62197806.7 63609483.5 47622778.9 46757196.4 49171309.7 53200275.8 45220142.2 44328674.7 49709883.6 73025282.6 48926603 72323052.5 68683407.1 65939293.6 54781842.9 49497254.8 87573664.5 11078633.4 10187883.7 61937937.8 49584238.8 54271730.5 65968378.3 48068259.3 53723810.3 70630250.5 56282666.1 53681335.3 62750869.1 52144695.3 34135714 67025888.3 37264603.8 39405797.3 58962057.1 57721405.4 39184285.2 44428310.3 40076596.2 29627093.4 11384960.5 11002969.5 27269256.3 31447011.7 18285464.3 15371702.7 58964583.2 43599344 71941717.1 56564679.4 42553846.7 41511597.1 47416739.3 54012480.3 38781241.7 47178325.7 64335038.7 62779613.2 35967395.4 41689885.3 54696229.6 91047211.8 58024287.1 73070147.1 39444645.2 61842924.7 16462135.4 12362020.1 46601536.3 29409023.8 66068611.6 88592994.3 63802629.7 45131188.8 78381919.1 37735639.1 33121613.1 37122822.5 48838407.4 35394663.3 47786322.1 43453667.7 38612459.3 38529858.3 37753388.3 60594880.8 33598495.1 55929340.5 53093036.2 12238126.2 10300422 36078825.3 20853569.4 8631130.2 13024809.7 36352423.2 60897381.7 54106225.9 63447911.6 43877763.1 77666242.3 58631736.4 38971949.4 49595633.9 51678702.9 66354508.8 71746661 36895513.2 37129051.2 37669141.7 56525570.1 57099809.6 29140932 46916149 40639014.9 8159887.1 66105745.9 49841960.3 79808389.3 55617565.4 42566607.1 39413904.3 43095274.2 59134054.4 55350565.4 67634107.1 68291243.9 54555200.4 51662695.1 22515969.2 59207746.4 43323061 38013967 46669557.1 35161874.2 33204973.7 40374205.5 61736654.6 9381551.1 8546787.3 24919008.5 23466425.1 4913779.2 10089817.1 32811322.8 38007871.9 30176730.7 47887791.1 39572833.5 56009147.2 27298831.6 52220884.4 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10243313.7 7410705.3 6528537.8 9886332.7 13935542.1 12373027.7 9077251 11523531.4 7740099.7 13933442.7 8267117 8560513.5 11209583.6 9983167 8146713.1 12005989.5 8460277.5 10393399.4 10738665.5 9215777 8675950.9 9635961.3 6746174.1 10599528.5 5415174.1 5002399.4 0 0 6220839.4 6872563.5 7354138.5 9858606.8 8234970.7 9734340.4 9993395 11198625.7 11474810.7 11484370.2 7682500.7 10329410.7 8611971.7 9594328.8 9370523.6 9122717.5 10431372.2 8755831.3 9102946.8 7897114.3 10394584.8 9605885.4 6757548.3 10151786.9 9717285.1 19329181.1 8490770.9 8064337.5 10188436.1 8761244.6 7800117.4 10752384.8 10291696.8 10297855.7 7901488.4 6615821.3 0 9183609.2 10536662.5 9154447.3 7885388.4 9226660.5 10214843.3 11540744.7 9359122.8 9360202 8188592.9 0 0 8944366.8 0 9149602.8 8642233.6 16326155.2 5958902.4 9760819.8 9685655 10086642.1 11169602.4 10505396.7 10524036.5 9536941.8 9750125.3 9026548.4 11487890.7 9382619.5 9891024 7687954.8 8656898.2 8493332.4 8142974.9 9495231.7 5391016.8 2245279.1 9287159.6 7912507.2 6995103.1 9060914.3 10896959.9 10589902.3 9584279 9283951.8 8744451.7 10165591.9 11626262.6 9825140.1 9959902.2 8988917.4 9836178.6 9210818.7 9108556 10490162.7 10060316 9088937.8 9778628.3 7044496.4 9189444.6 0 0 5233870.7 6305197.6 10197490.4 8565567 8150951.1 9462424.3 9582126.7 8854922.4 8876406.1 8779044 12137338.2 11055122.6 10119948.7 12138370.3 11366483.2 10679951 8804524.6 10212668 7183135.2 11487170.7 10043302.6 13381638.5 6088837.5 6881287.4 9963284.3 10099657.5 12444873 10636896.2 7678680.8 9567071.2 6090285.5 7118544.8 8133607 9245597.8 0 10241781.3 9312181.5 8683239.5 12797046.7 9320866.7 10115930.1 11386412.7 7878374.2 6134301.4 6594490.6 0 7531939.5 638.9409_60.8 - - - - - 638.9409 60.8 4 638.9792_64.4 0 0 0 0 4399770.5 0 0 0 0 0 0 0 0 0 0 0 556281.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1764667.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4416511 0 0 0 0 3007143.1 1251756.8 0 0 1450913.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1273637.6 0 1249644.4 0 0 1251704.5 0 0 0 0 0 0 0 0 0 0 0 0 0 7332774.3 0 0 0 0 1384466.8 0 0 0 0 1660480.9 0 0 0 4362610.5 0 1105717 0 0 0 0 0 0 0 2250879.9 0 0 0 0 0 0 961440.5 0 0 0 0 0 0 0 0 0 1744543.2 2763235.9 0 0 0 0 0 0 6468961.2 0 0 0 0 2026247.4 0 0 0 0 0 0 0 0 1007239.4 0 0 1895242.6 1128925.4 0 4647027.3 740782.9 0 845228.5 0 0 0 1826847.6 3170990.4 683642.1 0 0 0 0 0 0 0 0 0 0 0 0 1919928.6 0 0 0 0 683748.8 0 0 0 0 0 0 1734968.9 0 0 0 0 1289389.1 1171155.1 0 0 0 0 0 0 0 0 2275874.4 0 0 0 6016860.8 0 0 0 0 0 738244.7 0 0 0 0 1437866.5 0 0 804138.2 0 0 1840551.6 0 0 0 0 0 0 0 638.9792_64.4 - - - - - 638.9792 64.4 4 639.1981_61.5 3042626.6 0 0 0 307155.2 0 0 744046.2 0 0 0 0 0 0 0 0 0 4062794.1 0 0 0 0 0 0 3130210.1 0 0 0 0 0 1714716.6 0 0 0 0 0 0 0 0 0 1161468.9 0 0 675766.9 0 0 2123169.2 2548532.6 0 0 0 0 0 0 706008.4 675907.8 0 713836.6 0 0 0 0 0 0 0 7129151.3 2179758.8 1864975.9 748008.8 1612843.7 1035519.7 0 802662.8 947863.5 0 0 1090770.2 0 998800.9 771143.8 1469813.2 0 1176997.1 0 0 1039404.6 461058 0 678915.1 0 0 1264971.9 0 3858618.9 1275539.1 0 3205531.3 0 0 0 0 0 0 0 908134.5 0 0 0 0 0 0 0 0 0 0 0 741267.8 0 4986871 939583.3 0 405401.4 0 0 746153.8 942206.3 1229139.1 0 0 0 0 761849.5 3659872.8 4597815.5 1185196.8 0 0 0 0 871567.2 488927.7 469648.5 0 0 892943.5 1300000.4 0 0 0 0 0 0 0 0 0 0 2099359.4 0 928110.2 577895 0 960915.2 0 0 758336.2 0 1018031.7 918280.8 0 0 0 0 0 0 0 1280603.4 1341692.8 0 0 0 0 0 0 920509.4 0 0 0 934963.3 0 1011846.7 0 6552356.2 1078915.7 0 0 1492217 0 0 0 0 0 0 783670.7 0 6281085.1 0 3971631.4 0 0 1179038.4 0 0 0 0 2087095.9 0 0 0 718244.4 0 0 600055.9 0 0 1366214.8 0 0 0 0 826265.2 0 0 477691.6 0 0 868752.3 0 0 0 1065757.8 0 0 0 0 0 0 1107278.6 639.1981_61.5 C01541;C08995;C10466;C11603;C13751;C17743;C20129 Warfarin;Aurasperone D;Hellicoside;Monochloro-monoglutathionyl melphalan;Benzamil;Bisdemethoxycurcumin;(S)-Warfarin 2M+Na;M+2ACN+H;M+H-H2O;M+ACN+Na;2M+H;2M+Na;2M+Na Multiple PJVWKTKQMONHTI-UHFFFAOYSA-N;InChIKey=DVSATZLPJVYIRI-UHFFFAOYSA-N;NA;NA;NA;NA;NA 639.1981 61.5 4;4;4;4;4;4;4 639.2877_47.8 642127.9 2091106.3 2323690.9 8830243 575394.7 568094.1 0 513154.9 0 0 5071525.8 0 0 0 605121.4 1013851.6 573031 0 0 0 0 0 0 2565398.4 0 2491144.2 2053953.2 0 835824.4 8251347.4 586558.9 0 2843372.3 537131.4 0 4766674.8 1678039.9 0 2678226.9 0 518972.3 0 0 0 731330.1 0 636669.1 0 2367413.1 2146725.7 3058631.9 4734695 3613887.5 4102613.1 0 0 0 205142.1 0 0 0 1529579.6 0 0 0 0 0 0 347090.9 0 2172219.9 231452.2 430941.3 0 2897816.5 4329675.7 0 742225.1 0 0 2127051.2 0 0 809388 0 130427.6 0 178256.7 0 0 187433.3 4289757.6 0 0 319914 0 0 3173083.3 2907316.1 3460844.8 3554875.4 2744660 2635519.5 0 0 0 1012249.2 0 0 933529.1 0 519572.4 0 0 2002060.3 0 2082318.4 2512704.1 1194468.4 0 449602.4 0 0 9946352.5 0 0 0 0 6676346.9 0 0 1186451.2 469897.2 0 0 1330819.2 533653.2 0 0 725550.9 0 435795.4 0 0 0 0 2272197.7 3947138.5 3327856 6450325 3131899 1410169 0 1327247.5 0 0 0 0 1913186.6 0 0 0 2418579.8 0 190588.3 0 0 0 2209964.5 0 1918998.9 0 0 6449732.3 1611866.4 3591680.3 2520706.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1961004.4 3204299 3640511.8 2059457.7 2617163.8 2717107.4 0 0 0 0 0 0 661594 2289307.6 0 0 0 506666.8 0 0 0 0 0 0 0 393417.3 10490819.2 2346377.3 0 0 2812437.3 0 0 0 0 0 0 0 0 0 1082199.8 0 2608538.9 0 0 493189.5 0 2724875.7 2085221 3198824 0 639.2877_47.8 C18157 3-Vinylbacteriochlorophyllide d M+2ACN+H Unique NA 639.2877 47.8 4 639.3103_27.9 6500317.1 13177695.5 0 0 15488240.9 13424945.4 9400357.1 11251412.8 13262474.4 18275285.3 19707705.9 12097929.4 12710393.3 18154800 15824783.6 15004655.3 14104839.3 23961405.5 13851192.9 25799728.5 21759107 21581191.6 13406420.6 15055145.1 22542063.2 976858.9 0 26578752.4 16320055.4 13209829.2 16910575.4 15963872.6 20596368.6 20154992.3 16282400.4 21116330.4 18814500.5 14511918.8 8896397.7 13651409.2 8960377.2 11327314.8 14931731.3 14174894.8 11588926.1 12234582.5 12435637.4 8202051.3 2197700.1 0 4918885.3 7877753.1 1843836.9 6011390.2 13352675 17975186.4 18550026.2 14485418.8 15890159.3 12269347.7 14934799.6 26596956.8 13606738 13656867 20316731.7 19071732.3 9941738.5 14023416.5 14790022.2 27364034.3 18913231.6 16190133.1 12480678.6 18176636.8 2715010.7 1979119.6 14243120.8 9214678.9 20057008.6 20730490.8 20797976.7 16552179.8 19982895.6 17191630.4 7905882.9 11098453.8 17281080.6 10867735 14616112.3 12585792.8 10708727.2 14546885.8 11411632.3 18447786.5 10791202.2 17240870.5 17837080.2 0 0 13157976.6 3952779.1 0 0 14875101.2 19823733.4 15663233.6 18147901.3 11091556.2 15959060.1 20589155 11866969.3 15454101 16778821.1 16505438.1 26501319.9 14055402.7 11839243.3 14729619.5 14788262.1 14047600.7 8705275.7 33182320.8 9767629.5 15434432.7 13765322.8 21981793.1 22712725.8 15035618.3 12672974.9 16582507.9 9890024 18994734 14761744.1 13486723.4 17468178 20942413.4 14585721.4 3933041.8 19772306.4 15274678.3 12181433.9 12335937 13997295.8 12067777.6 14595893.9 19837719.2 0 2414739.1 6113808.8 0 10825181.6 0 11648752 15946509.4 9553110.4 16218800.4 11852081.5 16171814.9 8867031 16961839 11238374 15701271.4 18071935.4 21215078.7 33809807.2 20510443.9 16114625.6 10507560.5 12564160.4 16933441.8 18943453.1 9739585.4 11200232.5 5933971 3039128.5 15332148.7 21087042.2 12404110.7 15644923.5 25025137.5 12908880.6 9379276 16174567 15846574.3 13786075 14155325.5 15907236.4 13260591.9 15577061.2 13334235.5 7627450.3 19453187.2 11857464.5 16425159.1 19956588.1 16789246.2 5157236.8 5765192.3 7263874.6 9146800.4 0 29098391.1 9838692.9 15093498.7 14523866.5 10473288.1 13980656.8 12751274.7 12352343.6 11028766.4 17183306.7 10149808.1 10028810.1 17240352.6 11625562.6 18061368.4 16846852.8 19329977.9 17208694.5 14956049.7 21333354.1 11989767 0 0 14281356.7 15934422.8 6149588.7 12967708.8 13974887.2 16461653.9 24676511.4 11399568.2 22488312.9 23716574.2 0 14532402.2 8309593.9 16150221.4 23140761.4 15754785.1 9897634.2 17323512.2 16787770.3 0 1593186.5 7174229.5 5065083.7 639.3103_27.9 C09113;C09483;C09638;C16954 Ingenol 320-dibenzoate;Inulicin;Cinnamodial;Disinomenine;Bisinomenine M+2ACN+H;2M+Na;2M+Na;M+H-H2O Multiple NA;NA;NA;NA 639.3103 27.9 4;4;4;4 639.3405_25.3 7526559.5 7169939.1 0 0 14455753.8 10773679.2 8407245.4 12640788.5 11855233.1 11469393.5 8191604.6 10363278.8 11228337.9 13732899.3 10810805.9 11429326.1 14348535.7 16487530.6 0 12485156.6 11753405.8 10883902.3 12015009.8 7796214.4 11776623.9 745593.5 0 15029845 8551624 9433426.2 12434856.7 12424439 8450374.1 9279236.9 7862975.9 8971113.4 10653462.7 4984855.8 7352061.9 11044663.3 6068504.7 4377155.9 7919705.4 8804866 6364981.5 4304081.2 6457609.7 5763032.5 0 0 5133110.1 7421064 0 0 11324693.8 13001866.4 15812686.9 12646681.4 9935867 11784083.9 10271098.5 11003114.8 8007748.3 11446699.7 0 13806877.4 4353754.4 10686954.9 6423413.3 9843733.3 10508987.6 18151241.2 6800617.3 6609859.5 0 0 12303063.8 3753570.5 12459741.1 9933021.2 10311317.6 10171977.7 9478664.1 8195792.4 5174467.4 3305402.5 7982213.5 7193084.5 9693263.7 12014902.9 6523254.9 10870787.3 12679845.5 4665285.8 6026227.8 8480978.3 7695384.6 0 0 7218102 7874780.1 0 0 7180810.1 9650779.5 10759064.3 13074743 8025241.2 6710182.6 12524341.1 5404322.5 14795499 3621692.7 12917972.6 8001069.5 3511523.6 5931224.9 7772776.6 4801354.1 7711088.5 9741678.1 0 4502533.6 0 6387820.1 6929570.7 0 9110010.1 6643419.9 12843429.6 8992690.4 6371072.6 9464363.4 9788091.3 11349922.5 11597192.6 11552900.8 0 7474831.3 9079306.6 13241394.2 1679170.3 12730587.6 11735522 10851223.3 7302239.9 0 0 7190841.6 9979221.4 0 0 12099817.1 12327257.5 6014338.5 11675974.3 10161876.6 12439287.3 10427070.7 7259826.5 9279464.6 10164155.5 8713474.5 12550996 10726651 13377353.8 11306190.9 8944025.4 8663378.3 12418313.2 12633319.2 8165289.5 5846440.7 700970.1 6268146.3 8856381.2 14741770 5800649 10619875.6 6230596.8 8428618.7 10397456.3 12623446.6 11355426.7 12380532.3 7167245.1 10185136.3 11434512.8 6650617.6 8260938.1 14714999.3 14457334.4 10551181.3 10144739.6 5135419.6 4406598.2 660356 0 7502821.9 11217270.4 0 0 8582675.4 11574629.5 8629716.3 9417067.8 10558948.1 14681024.2 6904390.7 7888250.1 11855722.2 5025808.6 8517648.1 10316886.1 8706356.2 7592151.9 8984691.2 4722511.7 5140147 6724857.6 13379552.1 6189708.2 0 0 11142656.6 10338951.8 10852566.2 8807275.1 11486579.4 9186731.8 5703257.3 16643708.5 0 0 0 8230285 8010846.5 15553648.5 8373131.7 11421189.9 6194754.1 3549545.4 12831175.7 0 1617939.3 7770074.4 10059745.9 639.3405_25.3 C02334 Z-Arg-Arg-NHMec;Benzyloxycarbonylarginyl-arginine 4-methylcoumarin-7-ylamide M+NH4 Unique NA 639.3405 25.3 2 639.436_39.4 0 0 1865280.1 0 0 3245929 0 0 0 1761397.4 3266714.7 2694125.3 0 4187426.8 0 0 0 0 5476812 3414350.7 0 6254883.8 1736444.2 2069486.5 0 0 5101555.4 6771230.3 6491930 5358297.3 0 0 0 0 6946585.8 0 0 8638800 0 0 7784072 0 0 0 0 5286820.4 0 0 0 6738263.9 0 4939752.1 4557823.6 6114328.5 0 0 2536330.6 0 0 2682966.9 6905411.1 3363307.1 9466271.6 0 4217282.2 3270065.6 4880102.4 0 0 0 0 0 1292410.9 1655626.7 5924367.6 7659289.7 0 3791528.2 0 0 0 2792161.2 12188675.7 0 6420214.9 4506294.6 0 0 0 0 0 0 5083557.8 2487683.2 0 5324288.1 0 6299741.7 5137442 2528496.4 5283698.3 5389247.8 7019044.1 0 9946064.3 0 4376884.9 5531108.3 0 0 0 0 2908671.4 0 0 4493427 2108792.4 0 6186271.7 2850215.4 4992969.3 0 4911681.4 0 7054426.5 0 0 3672857.2 0 2849983.3 997937.2 2612503.4 0 0 10091997.8 3799237.3 0 0 1493949.3 0 3682841.5 4490491.8 3850601.7 0 4406871.4 4984990.1 7660569.6 8378486.8 0 5467345.7 7283554 0 878984.2 2369877.7 2842219.6 2912379.9 2927802.8 0 0 0 5940869.7 0 0 0 4887959.5 6205535.7 0 0 0 0 0 0 12005512.7 5407599.3 5056978.9 0 0 0 0 0 4634068.7 0 0 3134845 2890603 0 6453346.8 0 6470230.9 7473021.2 2091802.2 0 2785975.7 0 6306753.7 3431971.3 6939622 2830023.2 0 3323778 0 3390862.7 4243409.6 1770076.8 0 0 0 0 0 4682821 5221171.5 0 5475328.9 4822759.4 0 3625923 3498856.8 0 2238253.7 0 0 10257769.8 0 3928345.2 0 10686460.5 0 0 0 4282594.9 0 2765463.4 0 0 0 0 0 0 0 3249224.9 0 6033417.1 0 0 8808923 0 0 639.436_39.4 C20215 Homocapsaicin;Homocapsaicin I 2M+H Unique NA 639.436 39.4 4 639.4916_30.2 0 0 0 15018182 0 0 0 0 3809921.6 0 3121463.2 0 0 0 0 2245432.5 3600291.6 3808578 2915805.6 0 0 0 0 0 0 0 0 0 0 2294746.4 0 4106207.4 0 0 0 0 0 6272426.7 4594696 0 0 2088820.3 0 0 0 0 0 2407464.8 0 0 0 0 0 0 0 0 0 0 0 0 0 2978080.2 0 0 0 0 2228778.1 0 0 0 0 0 0 0 0 0 3063887.6 6054742.5 0 0 0 0 0 1799308.8 0 7506859.8 0 3125895.5 0 3648720.5 2818426.8 0 0 0 0 0 4760924.3 0 0 0 0 0 0 0 0 8090725.1 0 0 0 7368939.4 0 0 0 0 0 0 3411268.2 2760998.3 0 1203208.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5872273.6 0 0 0 0 0 0 0 0 3050530 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1405496.8 0 1677650.8 0 0 0 0 0 0 0 0 0 0 9722117 0 2519139.7 0 2782722.9 0 0 0 0 0 10911636.5 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 1523497.9 0 0 0 0 0 0 0 0 0 0 7511890.4 0 0 639.4916_30.2 C13861 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol M+2Na-H Unique InChIKey=YEJYLHKQOBOSCP-OZKTZCCCSA-N 639.4916 30.2 4 639.4965_27.9 10789968.9 11005553.9 15059252.7 13817659.4 8166587.6 5562597 9548634.1 13337852 11714631.3 5684756.5 9548397.8 7415886.4 8511293.3 5200694.5 8540256 12022995.1 15191659.8 6345324.3 11032013.3 15445892.7 8613119.8 7991543.5 6876842.3 20512098.1 9631805.6 13937612.3 13056451.7 4575979.1 8726194.3 14404334.4 16488244.8 13008001.5 24493116.1 7440990.8 0 24020707.2 25779625.2 7800749.5 8868930.6 12049769.1 6137192 8376606.3 8720861.3 19481796.3 8017988.7 8842772.1 21488769.1 9177486.3 26088201.8 13490170.6 17027076.5 12215991.3 14246418.5 14846837.7 13625396.8 3178079.4 0 3428640.3 11770709.4 0 5143746 13331005.3 4412747.4 11358269.3 6240471.8 12435664.4 15221841.4 10516784.3 8221525.3 22362011.4 15714215.3 16000294.1 4645625.7 2698004.3 16138138.5 17907005.9 9212934.9 7109373.2 10528712 5926572.7 9208041.7 7210783.4 0 12421408.3 8900978.8 15075166.7 10781263.7 13469060 4817657.3 16135527.3 11328204.5 11614357.2 7495429.6 4497792.6 10728510.5 13142308.3 11282038.8 19976553.2 17100002.1 27138830.5 14106338.5 14329574.6 15326686.3 7516655.5 9138101.2 11787131.2 12054058.4 5881452.2 15283200.4 19753355.6 15489585.6 6590697.3 9655599.7 7965904.9 16410556.8 6227222.2 22824212.1 18901779.4 14583760.2 6530569.6 6243409.3 20751710.7 7210227 14515622.3 10549645.7 25061518.7 0 6581356.7 14166792.3 16250417 5299751.5 7482926.3 16322900.4 4215772 3855966.6 0 15196247.4 0 7408188.3 19933869.4 7261050.2 8651602.8 7483334.7 12085028.7 7321159.7 18802502.4 0 0 18578960.6 13929673.9 6816063 11614869.3 4503866 7747557 0 0 2726875.9 0 0 17304761.6 0 16255828.7 21459041.2 0 15009757.9 0 18503738 18426565.5 0 5161682.4 15294143.8 0 0 12503875.3 16540187.7 10480100.4 22478829.5 6452579.7 20346005.8 5235306.7 0 3236338.2 9274108 6877184.2 10876029.9 0 17323806.8 0 11005839.4 12863800.9 11495377.2 3617860.9 10424040.9 11838707.2 9001482.4 7376269.2 17763293.7 0 15914552.8 21367052.9 16723147.3 15534099.9 6222797.3 1598584.6 9986023.4 7051213 15864438.8 21803305.6 8618634 6063493.1 5795711.8 16797256.9 5234328 6872998.8 19324538 11570750.7 10674504.6 11875310.4 7594918.4 6993186.3 12923980.3 13945658.9 15010728.9 12947173.8 4993147 7131981.2 17747406 18902114.9 9540646.9 3337125.6 9997490.9 5045250.4 18479453.6 6862730.9 0 19118686.1 10724065.2 13347774.8 0 17926635.1 8716885.5 11779511.2 8251548.3 10945655.1 14541335 18750583 8231962.8 639.4965_27.9 C13861 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol M+2Na-H Unique InChIKey=YEJYLHKQOBOSCP-OZKTZCCCSA-N 639.4965 27.9 4 639.5561_28.3 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 8662948.5 0 0 0 0 0 0 0 0 1592335 0 0 0 0 0 0 0 0 1663856.9 0 0 0 0 0 0 2808205.3 0 0 0 0 0 2493495.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5398712.5 0 12797539 0 0 0 0 0 6592110.3 4707265.5 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 5589192.1 0 0 3868174.3 0 0 0 0 0 0 0 0 0 0 0 0 6520647.7 0 0 0 0 0 9994190.1 0 0 5079123.6 0 0 0 0 0 0 0 2516661.4 6539589.4 0 5818799 8818231.4 9306770.6 11520328.8 18673159 6516784.5 0 0 13194750.6 13627174.9 0 0 0 9470742.8 6607842 0 8849001.9 7242596.9 0 0 4142779.2 5282904.3 1709820.5 8195955.2 3291438 5871902 5822355.3 8228834.9 6384383.5 675123.1 8803319.5 0 8531364 2824424.7 6908240.9 4525551.4 5192952.6 0 2596263.3 9232037.6 5830707.2 0 0 0 0 0 0 0 4801689.2 0 0 0 0 0 6392520.8 4291197.9 0 15927698.8 9926180.8 0 0 1872889.8 0 2703769.6 4444287.1 0 0 0 0 3404559 0 0 0 0 7724716.5 0 0 0 4976894.8 0 0 0 0 0 0 0 0 0 0 0 0 0 639.5561_28.3 C05810 2-Octaprenylphenol M+H Unique NA 639.5561 28.3 3 639.5749_29.3 5816048.9 4720712.9 3439271 7779955.9 5995997.2 0 7024619.4 13514648.6 6067804 6714630.8 0 5358112.7 5717811.6 4748561.3 9556953.8 7898860.7 5166349.5 8026630.3 0 7810156.1 7566244.9 5300721.9 4238261.3 5396351.2 3754153 5435351.3 5395698 0 5080618.9 0 10912354.1 5986495.5 0 4060422.4 0 0 0 0 6122389.1 0 4686027.2 5459574.4 6483799.2 0 4934782.7 3517812.1 4115608.1 6811607.9 0 6347816.3 3737899.5 9165477 6072700 0 0 2318128.9 0 4983409.4 0 6072999.5 4667627.9 0 2446541.6 0 4803662.5 0 0 6338270.8 4367765.6 4454751.7 10136639.5 8696106.3 3184175 4505371.2 0 6185851.5 6600891.8 0 6836302.8 5101053.9 4362369.7 3796615.8 0 6010989.4 0 3276620.2 0 2960129.8 5161719.5 6495514.4 0 0 0 0 6052715.3 8547492 10809233.4 0 6690804.5 5388332.4 5074457.4 4145881.4 3788023.9 0 5803002.5 8023883.2 1778316.8 5242358.4 6199298.9 7069873.6 0 8435016.8 3628785.5 4425964.4 0 3068977.3 0 0 5555897.3 0 7285396.8 2804415.7 0 0 3509679.9 8096305.6 0 5993846.8 0 6873919.3 3946936.7 0 0 6434219.2 0 8681529.5 6082669 0 0 6661205.2 0 0 6697574.6 4133722.2 0 5187038.9 12099741.4 0 2532313.5 3318085.2 0 4349644.2 4559618.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9228522.9 0 8977905.5 6464880.7 0 0 0 0 0 0 6267230.9 0 0 0 0 0 0 0 8943132.2 9942974.6 0 0 0 0 5334278.8 4557670.9 0 15727347.4 4839199.4 0 0 0 0 5314373.2 0 0 0 0 0 0 5133443 3892991.1 0 4816101.1 3833661.5 0 0 4522834.3 6576476.5 4947871.8 0 6562900.2 0 6539716.1 7943684.7 0 7479414.3 8266965.6 0 4115773.5 0 0 0 6772041.2 6791959.4 5778823.8 0 0 5588843 5951800.9 4840909.8 4247982.7 4876531.4 639.5749_29.3 - - - - - 639.5749 29.3 4 639.9421_67.9 1477036.4 2008165.5 2640494.4 2411929.3 1941193.4 2695598.8 2649844.7 1682820 2109282.5 1919565.8 3165425.5 1718751.1 1258107.9 1490217.9 2769079 4017674 2327225.3 2176651.2 2494583.7 2638664.8 2408213.9 1445864.6 1819127.7 2178685 2405454.3 1417335.8 2931307.3 2333045.7 2057214.6 3577383 2309564.2 1990407.7 1956109.6 1876441.7 2053063.5 2340151.5 2223916.8 2011109.4 2503116.3 1609508.3 1717547.6 1745137.9 3085855.7 2792949.7 2148960.5 3485609.9 2997926.4 3033574.7 6108906.4 2609415.4 3461587.6 1945681.5 3103197.1 4236494.7 1206087.6 1980716.4 2456689.2 2321473.1 2759930.2 1643395.4 1755234.9 3810518.7 3331993.2 1617553.7 1685857.6 3088436.6 2286753.1 2719865 3834214.3 1943243.9 2865611.3 1299953.7 2580716.1 3543729.5 1882689.4 1993576.5 2252846 4604889.5 2834062 2600983.8 2274328.6 3440721.7 2382608.4 2215450.6 2206894.8 3693034.8 2214954.3 1982305.8 2537316.4 3139359.4 2248991.2 1334058.8 1729508.3 2690353.7 2155272.1 1752174.1 3242683.7 1694668.8 1149402.1 2678902.4 2982747.5 2520622.8 1643953.8 2903342.2 3412245.2 2731113.9 2942917 1488077.8 1615967.1 3504447.4 2305301.6 2694480.3 3256211.7 2112445.1 1835624.5 3474528.3 2298355.7 2698384.7 2034796.1 1672543.8 2141018.9 2995275.5 2454026.9 2138269.9 3891727.2 1578424.8 3376029.8 2439287.1 1987466 1768547.4 1783214.8 2348939.7 1782419.2 2975506.6 1104505.9 2538029.3 2079413.9 0 4218214.4 973571.8 2001422.1 1569704 2716348.3 1568085.2 1182557.5 3232253.7 3809654 2390464.1 3313090 3633004.8 3688446 2335230.7 1283298.2 2224489.5 2825707.2 1780540.5 2220748.1 1685593.2 1342591.6 1677881.9 2253358.2 2251745.7 1632753.3 1809729.2 1608267 3549584.3 2174467 2491173 2541327.3 2784680 2499111.5 1641574.6 1952667.2 3054691 1605666 2130919.3 2294960.5 2284363.8 2625265.9 1838332 3819167.5 2220910.7 2293453.3 2780576 2680197.9 2071214.9 2845446.4 1965210.2 2189956.2 2259767.9 2279330.1 2203320.1 1885706.9 2198598 5516895.6 2900597.4 3049894.1 5211467.9 3123178 2077580.5 2343214.4 1865654 2869489.4 2486683.8 2402249.4 2799823.7 3201548.1 3946330.4 2340048.2 1190232.1 2548263.2 2484266.6 3104029 2108746.8 3552151.9 2228755.2 4241542.2 3403982.6 2944201.4 3134366.6 1579119.7 2250096.9 2391590.3 2104161.2 3168212 2192451.3 4166404.1 2305500.1 3168540.8 1647148.3 3260412.5 2799628.5 2054594.7 2685888.8 0 942894.8 2474118.2 2066281 1830582 3197552.3 1815223.8 1427497 2155995.6 1180965.7 1898070.8 4028681.4 1022565.6 639.9421_67.9 C06911 Cisplatin;cis-Diamminedichloroplatinum(II);PtCl2(NH3)2;CDDP 2M+ACN+H Unique InChIKey=DQLATGHUWYMOKM-UHFFFAOYSA-L 639.9421 67.9 4 640.2939_48 0 911782.3 1273001.4 1377918.8 0 0 0 0 0 0 7815900.8 0 0 0 0 819723.3 0 0 2116043.4 0 0 0 0 613864.6 0 2350605.8 2364518.3 573182.3 0 6446951.8 0 0 1540605.2 0 0 1697555.2 593547.2 0 0 0 297006.7 0 0 0 0 2276584.7 0 991021 1771931.4 1511048.6 2114052.6 1131963.2 1941582.2 8147162.3 0 0 0 0 0 0 0 617539.4 0 0 0 0 0 0 0 0 504651 0 0 0 1920323.9 2231894.9 0 0 0 0 819103.1 0 0 0 0 0 0 0 0 0 0 1202496.9 0 0 404864.5 0 0 1499103.5 2257864.1 0 3687913.3 1357860.7 2708000.5 0 0 6352891.5 0 0 0 0 0 0 0 0 1162554.6 0 188952.3 1004635.9 0 0 0 445686.8 0 1854632.6 0 0 0 0 965252.2 0 806320.4 718602.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3058758.8 5301882.4 4328767.1 1401536.9 2712720.6 2397515.8 0 0 0 0 0 0 0 0 0 0 5475445.7 0 0 0 0 0 0 0 0 0 0 1543780.8 1955641.9 946098.1 1605742.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1842879.7 1628901.5 1832394.8 1288500.6 3625919.9 2643095.7 0 0 0 0 0 0 349106.5 871594 0 0 0 0 0 0 0 0 0 0 0 0 2144161.5 2308044.9 0 0 2222780.6 238564.3 0 0 0 0 0 0 0 2339802.2 0 0 2369537.1 0 0 0 0 3517224.2 2702830.3 2655821 0 640.2939_48 C09201;C17866 Tinyatoxin;Atractyloside I M+ACN+H;M+ACN+Na Multiple NA;NA 640.2939 48 4;4 640.3136_25 0 0 0 0 1693651.6 1027693 635534.9 916208 773549.4 1609309.2 0 1030396.1 1084643.6 1465525.3 1239113.8 950750.2 1798757.9 1576565.4 2657833.6 2371801.5 1990673.7 2363967 1184375.7 2118369.3 1730716 0 0 2034079.4 1627008.9 1329254.3 1519487.9 1665207.9 5548426.2 1405948.1 1840432.2 1495466.1 1821871.4 1097156.4 1057431.1 1185778 794010.2 1276718.8 1062489.7 1305800.7 0 1037984.7 949506.7 953407.3 0 0 0 0 0 0 944470.4 1390047.7 1089020.9 1613855.1 1117702.6 1226859.4 1637115.5 2107738.7 2506899.7 1065213.7 2021326 2199569 1270538.5 1199564.8 1259107 3010471.7 1470323.7 0 573256.9 2167683 0 0 804433.4 3824804 3010025.5 1788879.2 940291.5 1111693.7 2675755.3 626744.7 0 875322.6 803277.7 1060435.8 1008673.5 729599.5 579849.7 1230132.9 861739.2 2602774.9 494293.8 2362585.8 1467163.8 0 0 0 0 0 0 716856 738948.2 0 1213559.7 988643.4 662354.6 1940012.1 941781.9 2246722.2 1752085.4 2396630.6 0 1094781.5 1259151.7 1881107.9 1342488.2 1353254.9 1244736.7 1143800 981075.7 0 1804874.7 2766068.5 3266382.7 2120839.4 986124.9 0 582961.2 945630.2 1437662.6 1382861.4 2808483.5 2645651.8 2415481.2 0 2325805.8 511481.6 585803 1366030.9 1172022.2 431340.2 0 1762011.4 0 0 0 0 0 0 794586.2 0 0 1475473.5 0 1702779.9 59035.4 1553882.8 1205101.3 711146.4 1552259.4 1817228.3 1667136.8 3515060.2 1394674.9 604089 0 2287809.4 1669432.7 979962.1 791854.8 0 0 2914211.6 1743299.6 466536.8 0 3284230.5 554853.2 766605.8 1638018.8 1062979.7 886059.7 0 2536961.4 565209.8 1474201.2 1478754.6 0 1990652 0 1656613.9 2072866.3 1269246.1 0 0 0 0 0 0 750798.3 1637770.6 1934421.1 990945.7 2030146.2 1455359.3 1026414.6 749071.3 2259778.3 0 633536.8 1818252.1 0 968429.8 1016803.3 2405236 1969857.2 1689491.3 1258893.7 921058.7 0 0 781798.9 1990101.3 0 576684.2 1083250.3 830754 4612010.1 820648.8 894832.4 2423480.8 0 1359855.8 423496.9 1337672.9 1602284.9 1386195.1 0 1743739.5 1357828 0 0 0 0 640.3136_25 C12246;C14721 Protorifamycin I;34a-Deoxy-rifamycin W M+H;M+H Multiple NA;NA 640.3136 25 3;3 640.3435_24.7 1519305.6 0 0 0 2011256.7 1697194.9 1471721.6 1906294.4 1714993.5 4150814.9 1158435.1 1478150.5 1718967.3 1990728 1374520 1220036.6 2036349.2 3201478.6 0 2563069.3 2313845.1 1310799.8 1214735.4 751360.1 2412937.8 0 0 2383158.9 989025.7 905526.3 1946323.9 2046011 1511039.5 1238516.3 683713.8 990871.6 1414730.7 1280328.6 1566517 1173110 543185.4 969398.6 1354804.2 1778576.8 6522255.9 767588.4 984815.3 863645 0 0 0 690010.4 0 0 1762959 1695242.5 3325523.7 2487979 1981319.9 1776331.4 1634277.5 1746694.9 1418081.7 1505374.2 1232671.4 2404450.8 0 1768003.3 835068.5 0 1923309.2 4237221.1 725865.4 836743.3 0 0 2323865.6 0 1711731.7 891550.4 1126381.1 1705027.1 0 1173113.9 1192429.7 739701.8 627315.3 728666.3 1005296.1 2139586.3 705078.4 5705455.9 1900929.9 542876.2 1151963.6 0 1007206.7 0 0 0 500881.2 0 0 656576.9 1519402.2 2859933.2 1984216.3 554845.1 888698.2 1381109.7 0 2129014.1 5368594.5 2253131.5 0 0 0 449827.4 3703576.7 0 1599126.9 1677562 0 0 0 1228589.1 0 1265055.1 0 1449102.7 1076798.8 631991.7 887019.4 853564.1 1026766 1570939.5 1144559.4 0 0 994784.6 1533271.7 0 1744745.1 1439786.8 2382180.9 0 0 0 0 0 0 0 1970790.2 1758670.8 1140615.1 1507199.6 2869508.4 1821419.7 1846980.6 2575030.3 1634166.9 1768356.5 1632587.6 2495134.5 1505293.7 0 2925663.3 1209246.3 1227996.9 2746399.7 2817341.7 1504439.6 109690.5 0 0 923704.8 3516806.8 899241.1 1734394 0 708598 1914084 3724080.5 1651411.6 1113596.9 1168854.4 902122.2 1879118.2 1000982 644508 1848458.8 3609989 1436187.5 1348834.8 0 0 0 0 0 0 0 0 744866.8 1157333.7 1319880.2 1182860.3 1879000.4 3250846.2 524745.3 846247.3 1494703.5 0 708517.6 1020898.2 1938619.5 1555000 1235424 0 957912.3 0 2591197.6 0 0 0 1260165 1330093 1128296.1 811663.9 5855110.2 900870.3 0 2709404.6 1822572.3 1684858 0 1357907.2 1331530.7 2622488.1 987364 1679618.8 1286505.9 0 1842514.6 0 0 0 1121839.7 640.3435_24.7 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+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;M+ACN+Na;M+ACN+Na Multiple InChIKey=BOKVLBSSPUTWLV-XISACWJONA-N;NA;InChIKey=OROGSEYTTFOCAN-OJHGLTBHSA-N;InChIKey=LLPOLZWFYMWNKH-CMKMFDCUSA-N;InChIKey=NNDKZTBFZTWKLA-UHFFFAOYNA-N;NA;NA;NA;NA 640.3435 24.7 4;4;4;4;4;4;4;4;4 640.4998_28.1 3739744.4 0 0 13803700 3280313.4 2243538.8 2580262.9 5477584.3 0 2944168.3 3356889.2 2529774.8 3030620.1 2793073 3037948.6 4827867.8 5956843.1 3059619.1 3687878.1 5333452.7 2949332.7 2665619.5 2532767.3 6004732 2115530.6 0 7751776.9 0 3458429.8 4451337.3 4332900.3 4741065.2 10582381.4 3437103.9 0 8369866.3 6066398.7 3193319.6 3037991.1 3575853.8 9237470.3 2900042.9 3086650.3 5334506.7 2443715.5 3893371.3 7763624.6 3232875.5 0 0 5900134.1 0 0 0 3101466.5 0 0 0 1782293 0 0 5649945.8 0 809215.4 3426382.8 3596779.2 5712329 3777078.3 2394488.8 6345317.5 6826419.8 5972765.8 1428201 0 0 0 3173337.4 2125045.7 3596841.8 5154891 0 2645706.3 0 4274963 2900449.5 6173542.3 2218991.5 5245889.9 0 6197984.1 1673275.3 4061793.2 0 0 2643684.3 4727780.1 0 0 0 11811803.5 0 0 0 2535486.6 5425767.3 5998654.9 4129300.4 1863536.3 5421758.7 4780701 3637718.2 1290639.3 2468207.8 2314162.5 5766528.1 2482254.6 8157424.4 6991642.6 2304692.6 2893000 2195543 6964262.4 2761706.6 0 5001961.5 8409348.5 0 3044320.9 4983004.1 4910782.3 1974470 3763610.2 3943217 0 1489795.3 0 5876317.3 13276591.8 0 6841400.8 5090573.9 2173877 2297962.3 4454563.2 2082845 6999078.6 0 0 4876808.7 0 0 0 0 3144197.5 0 0 0 0 0 2361015.4 0 3167544.4 4293918.6 1577505.9 7325295.3 0 3243581.6 5307346.8 0 1432621.1 2738287.1 0 0 0 0 6024508.6 10333782.2 2454196.3 9176009.9 0 0 0 4716305.9 1936465.5 3146099.2 0 4318046.3 0 4026433.3 0 3912109.6 0 3164410.5 4326981.3 4286976.6 4688819 0 0 0 0 0 0 1153982.9 0 4824054.6 1707732 4090007.1 7988657.9 2522055.7 4213547.4 2232096.3 3487718 1750952.9 1261605.6 8190078.6 4805036.2 2909420.2 4410085.5 2435711.8 2904299.4 3415319.2 5197828.9 0 0 0 0 5817605.3 7568619.9 3417014.3 0 3531348.4 0 6004258 4213351.8 0 5156660.2 3384474.3 9120681.6 5803041.9 7086240.1 3647149 3031653.3 2219939.7 0 0 0 3996135.9 640.4998_28.1 - - - - - 640.4998 28.1 4 640.5146_53.7 0 9058279.7 4631686.7 4994597.5 0 0 0 0 0 0 4849405 0 0 0 1186035.4 0 0 0 0 0 0 0 0 0 0 4826247.1 5017404.5 2040172.3 0 4891931.6 0 0 0 0 1183939 0 0 0 0 0 0 0 0 0 0 0 0 0 4611323 5191038.6 5398028.1 6788089.8 4826674.6 4432841.2 0 9730025.7 0 0 0 0 2846054.5 0 0 0 0 0 0 0 0 0 0 0 0 0 4450993.4 4586801.1 0 0 0 0 0 0 1238721.9 0 0 0 0 0 1490317.4 2146092.1 0 0 1913022.1 0 0 0 3126229.6 4503864.5 4536917.2 5639157.1 6637627.1 4664703.5 4661598.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4160482.1 5509409.6 0 4013791.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 465264.8 0 0 0 2609799.8 4349249.6 5447641.5 7335808.4 7047122.8 4117252.6 3406925.9 0 0 0 0 0 3449726.4 876621.2 0 0 0 0 0 0 0 0 0 0 0 0 0 4351248 4162313.4 0 0 0 0 0 0 0 0 0 0 0 0 2083299.7 0 1372892.1 0 0 0 0 0 0 4165899.8 4416760.7 6016556.9 6790745.2 4106961.8 3959832.6 0 0 0 0 0 0 0 0 0 3946918.5 1089431.8 0 0 0 0 0 0 0 0 0 3997592.3 4005110.1 0 0 0 0 0 0 0 2002417.4 1065927.4 0 0 0 0 0 0 0 0 0 0 3654579 4510603.1 5183261.9 0 640.5146_53.7 C08467;C08470;C08545 Asimicin;Bullatacin;Bullatacinone;Squamocin M+NH4;M+NH4;M+NH4 Multiple NA;NA;NA 640.5146 53.7 4;4;4 640.6039_56 0 6466612.6 3387800.5 3728792.9 0 0 1788284.9 0 0 1892511.7 883670.9 936944.9 0 1681081.3 0 0 2302943.6 1620837.2 1461222.7 1669939.2 1178957.6 1917520.9 1955551.3 0 2158288.5 4051895.3 3002812.8 2843843.5 1769360.2 0 1849424.3 2307678.2 1699776.7 1928802.3 1550885.3 1329318.2 0 2476629.2 1674779.3 0 0 1821244.1 1943807.3 0 0 690001.4 0 1610611.6 3792975 3785163.7 6205396.3 5897078.9 4672293.1 3287037.8 2001220.1 603689.2 1697228.2 1691358 3209717.7 1498720.3 1987215.3 0 1446959.1 0 0 0 2294827 1944350.3 237785.1 1474807.4 0 1449368.5 2624257.6 1972104.9 3916059.6 3447753.4 1791580.5 0 0 2273139.7 0 593372.1 0 0 0 2642073.8 708373.3 940755 1368638.5 2262408.2 0 1633496.1 2743253.6 2847331.6 0 2895040.8 0 3967571.3 3797692.3 0 4148763.7 4163722.9 4171795.4 2217319 0 0 431935.9 1864526.8 0 0 3357939 0 2162937.3 1940903.2 1813714.8 1388260.3 0 0 2149661.7 2247307.1 0 1619005.6 2150928.2 3795956.1 2058532.7 1769803.5 1708828.3 666113 980060.3 2174423.8 1115855.1 1743009.8 1054259.8 2144748.5 880424.3 1829005.6 1395728 0 1322402 2063515.1 0 0 0 677404.2 1269239.4 6600191.2 3438158.4 4144895.6 3779014.7 4872737.5 4391562.7 4210385.5 0 0 0 1191196.5 1464244.9 2434114.8 0 0 1530666.8 1794567.7 0 0 0 988168.8 1891731.8 0 0 0 1869392.1 0 0 3128827.4 3876377.4 0 0 0 0 0 0 0 0 1262176.1 0 0 0 0 1333279 1854726.4 0 0 1691733.6 678596.3 0 1848962.8 2602627.2 3619283.1 4048545 4746997.1 4304660.8 5025387.1 0 1777460.3 0 0 2821120.6 0 0 0 0 0 2030789 2454435.7 986757.5 977202.6 0 2759612.1 920460.4 1039827.1 1687122 715429.8 3933955.5 4112606.1 1748642.9 0 0 0 1769975.4 1641697 0 2971368 752073.1 2067141.8 0 2176758.8 1273808.1 1872066.2 1270005.7 1447634.6 1629146.6 2460554.2 947673 3902119.7 3693386.3 3867354.7 0 640.6039_56 - - - - - 640.6039 56 4 640.9383_59.6 2157849.4 1813178 2371426.2 2982054 1870767.7 2951733.3 2797963.9 1691463.5 1965256.1 2930553.9 2772465.5 3870443.6 3080730.5 3413950.9 3007431.6 2462828.2 3271144.5 2230017.8 2767506.8 2747061.5 2626328 2884131.1 3010361.5 2165922.6 3466336.6 3481965.4 3129678.2 4808077.3 2220227 3011556 3542568 2688873.2 2782576.6 2014794.3 3162157.5 3472571.5 3443431.2 2411896.2 2558396.3 1758856.4 2241672 2333923.3 1763278.5 1995240.9 2320266.1 5312088.8 2292156.8 2820065.5 2970673.1 2113460.5 3023194.3 0 3066326.4 3395777.7 2797093.9 2420106.2 2284858.3 3689271.4 3502724.4 1680009.5 2546256.2 2379219.5 3128161.6 2248522.3 1731904.7 2895842.7 3516852.3 3302691.3 1892579.8 1939884.6 3172682.1 3544810.1 2353928.6 2026653.5 3439948.3 2686761.2 1784416.1 3352098.7 2034382.2 3464371.6 3149190.4 2535648.4 4449889.4 3112036.6 2108107.9 2538590.6 4005266.3 1827378.2 2101210.6 2015433.6 3982497.5 2338936.6 3489245.4 3071246.6 3270810.2 3297854.2 3981500.5 1966266.6 2516958 0 0 2307164.2 2638822.3 2651734.9 3531764.1 2682112.3 3982991.7 4229209.8 1932036.5 2047358.7 2826484.7 2601548.6 3049691.4 3453367.9 2662352.6 1588574.1 2840357.9 2457050.2 4010351.2 2564327.5 3020944.2 2988531 2748942.7 2135316.1 3427758.1 1979871.9 1729175.6 2875924.8 2690793 2658402.3 2424552 2299605.8 2539911.1 3155193.7 3598079.4 2930807.7 3211250.8 0 2903464 3486698.8 3121094.7 4523932.6 3220984.2 1797873.4 2490960.9 1405147 2713585.6 3138083.1 4196181.7 0 1432420.3 0 3344740.5 2894275.7 2093679 1781011 2270564.8 2645911.5 2256778.8 3746616.2 2436843.6 3147997.7 3113445 3447531.2 2284930.9 3632356 4035198.4 2207289.1 3158057.3 3406761.1 1911902.9 2701650.1 3119541.1 1537045.8 0 2886880.3 1795601.4 2551081.5 2208689 3876501.6 2721356.6 3414314 3024832.7 3856106.8 2730404.6 3166159.8 3281517.1 2371518.7 3073028.3 1586793.4 3228530.8 2886356.4 3139258.9 2201640.2 1804436.4 3640710.9 4160590 2034634.5 0 0 2071906.3 2409627.1 2456969.1 2260649.5 3367490.1 2713016.9 2275309 2827227 3340898.5 4170314.7 3431144.3 3019897.7 2909044.6 4413328.7 3198552.2 2747034.3 3024683.8 1539605.9 2898803.6 3341684.7 2624359.9 4166446.1 1889659 2774208.1 3084268.2 2961163.4 2299107.2 3876902.2 2228055.8 2345506.8 2070866.8 3577545.3 2617173.4 2358113.6 0 2628803.7 2984545.9 2848931.2 4212463 2921221.5 1717159.4 3252649.3 1980499.2 1545142.6 1758768.7 0 1908945.1 640.9383_59.6 C11323 Chromotropic acid;45-Dihydroxynaphthalene-27-disulfonic acid 2M+H Unique NA 640.9383 59.6 4 641.5118_28.6 23090299.8 16382239.8 20049591.1 14871847.1 19822413.1 8749328.1 13290052.8 26555191.2 13243797.2 13105421 8357729 13146128.6 18687707.6 10799762 16591907.3 24210473.3 34945204.6 13711128 13857599.9 25552584.9 19842837.1 14025969 10623013.1 26297106.1 16783526.9 15569883 17413009.1 7801483 15492086.4 9136503.5 36085938.8 29331908.8 19258936.8 15324195.4 0 21678091.9 27339318.8 17486448.2 14756032.2 23902208.1 8569685.3 13429692.4 16935259.3 24682597.9 17301129.3 15386079.8 31453465.8 17641414.9 22421536.2 24356574.9 25307899.5 13427413.4 14363303.5 16474171.4 18197965.9 8739951.7 13485693.7 13318531.9 11273406.6 9411367.9 12198476.3 18735684.6 10172215.1 14784316.6 14765982.8 18871538.4 21082473.3 18861293.8 14059288.1 30347039.2 25227554.6 27883662.7 11957506.9 8328351.5 18154896.9 19676887.1 19565309.4 13665206.6 24551176.8 15293632.9 14169183.7 13573179.6 3546703.4 25261862.5 19400620.6 23391242.3 16096535.9 24648154.3 15585545.3 28928396.8 9402173.4 18183285 14909762 8719688.7 23541567.7 29009159.6 27680287.8 25999314.7 24380489.9 27484071.1 28092324.9 15671358.4 16751170.1 11573685.9 31380252 32921370.8 20295634.7 16351107.8 24957603.4 22713050.1 16169954.7 16740235 15136153.6 19207490.6 17002860.8 13057340.8 22400322.5 22348120.1 17410277.9 15949642.6 18302049.9 22705080.2 14441172.4 19369266.3 19624521.4 37300559.8 0 16043238.2 17374355.3 29214645.7 13166087 11343900.6 20047885.5 16447949.9 10857115.8 8900419 22674190.3 268578.9 11391422.1 27563705.6 13640155.1 16339334.5 19431803.9 19838161.6 15907473.8 29357647.8 10589711.1 12002356.6 20037664.1 20249559.5 12718827.1 17369163.3 13269340.9 13522268.5 0 8195810.7 12062454.1 15890211.5 13534208.1 14653115.3 9437293.6 13525489 18793994.3 14070971.7 16842692 0 15369806 23732460.8 12196779.9 11765792.6 15928211 11110569.4 9514489.8 12184883.3 23479263.1 17379950.2 31920987.7 18496929 37071977.1 17547929.5 8523558 17242408.8 22256642.6 22160113.8 26643159.1 13062625.2 22260871.3 11981423.6 23198651.4 17038457.2 22299759.9 16562699.5 26600022.2 27057343.6 28382387.7 15969429 11602227.1 13447669.3 36574984.6 15734401.8 16299154.2 16824826.4 17800406.8 9415278.3 12789592 13576967.8 17487226.3 24812072.2 13010263.4 12483182.6 13955851.5 15215229.4 6100786.5 12793217.6 33378752.3 14180073.5 20003149.5 21896039.6 14082955.1 12283311.3 22509328.3 22077948.2 13980962.4 16075717.3 13611323 18169557.6 13128583.9 33267388.1 30158910.4 10841767.3 22705089 12199682.5 18602393.3 24759412.7 0 27341444.3 8957239.3 28642997.3 11699575.8 30990556.7 22745710.2 14932756.4 16870228.7 19372903.9 17769371.9 26471116.5 22485273 641.5118_28.6 C14981 3beta-Fluoro-5beta-pregnan-20-one 2M+H Unique NA 641.5118 28.6 4 641.8829_65.7 2521641.1 1963018.5 1119078.4 1182529.4 1147101.5 1469885.6 1352226.1 1390846.8 3567095.6 1739426.9 1857431.4 1700681.7 2039144.5 3662163.5 1639167 810156.6 1404137.8 1990647.2 1088855.3 1600206.7 2111310.4 1431909.6 962656.1 1033962.2 2481506.2 1156023.6 964509.4 1055527.3 2381092.5 989197.6 2971197.7 1392157 1138015.5 941926.4 1862331.1 1780337.5 2456188.8 1222533.2 932517.7 1288778.8 1882695.6 815519.5 1641707.1 1237723.8 1691894.3 1555965.4 915477 834463 1203044.5 1862738.4 1075824.2 1040298.5 951801.2 1036404.4 1087865.4 1680244.6 1289145.8 1312962.9 1044158.7 903435.7 1050613.7 834584.2 1171900 848059.4 943946.1 2082657.8 954031.4 1332369.3 1365635.2 1354866.5 1312126.5 1468212.3 2545561.1 1453040.1 2159247.9 3344182.5 1618568.4 1447324.2 2003067.9 1606039.8 2543552.7 1307641 3297799 1473509.5 1101952 1618514.3 1709608.6 1354202.5 1863946.1 1332926.6 1270205.7 1468073.4 1325565.4 1976645.7 1564125.9 1704966.6 1691641.9 2565924.1 4045198.8 2751570.1 2690455.6 1932393.1 1923024.9 2663921.9 1955903.5 1904288.4 2419603.8 1589026.2 1199161.1 1272369.7 2130152.8 1322878.9 1720274.7 1202742.2 969187.3 1298088.9 1379765.9 1155962.8 1216050.5 1804692.6 917653.4 1384284.1 1427765.7 1219423.4 1299162.2 1526790.3 1220968.4 1763978.9 1317544 1761661.2 1274638 1846529 1232053.7 1633241.4 1271841.5 1250908.6 1374625.5 540547.9 1287346.4 964533.7 1241202.5 1619784.2 5219274.2 2064648.7 1270106.1 1062882 1203789.5 1129776.6 1939558.6 1101807.7 1189294.7 1108375 1102781.9 1878116.8 1154163.5 1962432.4 1468891.4 1916563.8 1442996.7 1274181.2 1522960.4 1196923.1 1427309.1 1353506.1 1269740.1 1830895.9 1233849.8 2669143.9 1409651.5 1709789.6 2087201.5 2277479.4 1555326.5 1584391.9 1336843.4 1009961.8 1486132.9 1348810.7 1677015.6 1515003.2 1407045.4 1771919.9 1463527.9 1653499.6 1117855 1322257.8 1257584.9 1739667.9 1492791.7 1368337.3 1211767.1 1415963.8 1388013.1 1431012.8 1302353.5 1220337.7 1335807 5865228 1280023.8 1029731.3 939390 870741 1749372.6 992326.6 1278887.4 817868.7 1115424.3 1236468.9 1074652.2 2016349.2 1437320.9 1168594.4 869558.8 1067894.6 1156801.3 1440015 1973054.6 1544501.3 1355314.7 1159408 1700334.1 1633338.5 2075660.5 1241130.9 3656753.3 1761137.2 2843468.6 2187124.5 1362507.9 1522923 4062226.2 1433254.6 1365674.2 1567575.7 1098295.8 1548117.6 1482148.8 1542805.2 3303010.5 1530419.5 1491760.6 2156917.6 1777389.4 2343922.2 1523892.5 1435891.9 1667666.1 641.8829_65.7 - - - - - 641.8829 65.7 4 642.1531_30.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1007889.7 0 0 0 0 0 0 0 0 0 832341.1 0 2743135.1 0 0 0 0 0 0 0 0 2135040.2 693996.3 3563199.1 2813924.7 0 0 0 0 0 0 0 0 0 0 0 0 1267977.3 1365017.7 1174917.3 1471830.8 1418755.3 0 0 2355860.4 1249319.8 1503825.1 0 3414115.6 6855952.5 3092972 4293847 0 1727425.9 1707611.5 0 0 0 0 2397520.3 2679388.2 1370662.4 940658.2 1532139.2 0 0 2047031.5 2033421.3 2493421.9 1091862.1 0 0 0 955973.2 0 0 818598.8 3435693 2849447.6 0 0 0 0 0 0 1270251.3 2403107.8 2358283.5 946792.9 2689996.2 1309413.6 3918699.3 4155523.7 1358033.1 5284842.1 0 0 3983828.9 428454 0 2960899.2 1207416.4 1877509.3 0 1679975.1 0 1924545.2 2109301.7 0 0 0 1528626.1 2062048.6 1199010.4 0 1466644.9 2266744.2 0 1661622.2 0 629894.4 0 2420790.7 3241558.2 2488608.2 0 1582027.8 5153504 0 0 0 0 0 0 0 0 0 2512027.6 0 847949.1 0 1889635.7 3544898.5 2652313.9 0 0 0 0 1877508 2300675 1027246.3 0 0 4183205 4158191.5 0 0 0 0 2681234.3 4435843.6 2015054.6 0 628771 2123412.3 2706927.8 0 0 0 0 3834406.3 526637.7 2264955.6 0 1023067.2 1634267.3 2538527.5 1073809.9 0 0 0 0 0 0 1639330.6 0 3766521.5 4012334.9 1447999.3 0 2976403.4 0 0 0 513049.2 2522320.4 1143302.4 2111466.3 4747470 2927832.6 2447871.9 3811463.3 3280304.2 1285166.4 0 0 649761.8 2693000.3 0 441075.8 1343419.3 3413858.2 3631568.3 0 1016281.9 1214163.9 0 2546836.2 307382.6 0 0 0 0 2858426.4 1997645 0 0 0 0 642.1531_30.3 C10221;C10238;C17639;C17640 Epicatechin-(4beta-8)-ent-epicatechin;Procyanidin B4;Catechin-(4alpha-8)-epicatechin;Procyanidin B2;Procyanidol B2;Procyanidin B5;Procyanidol B5 M+ACN+Na;M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple NA;InChIKey=XFZJEEAOWLFHDH-VUGKQVTMSA-N;InChIKey=XFZJEEAOWLFHDH-NFJBMHMQSA-N;InChIKey=GMISZFQPFDAPGI-WXXMRKNTSA-N 642.1531 30.3 4;4;4;4 642.2569_48 2004281.5 3265424 4051525.9 3804627.6 0 2166327.1 3219287.7 2153279.9 3018951.2 989972.8 3477262 1924592.9 723673.3 2061888.8 1127396.8 1937062.7 0 3255506.8 5825735.6 1430681.7 1081596.2 2869773.9 2027866.2 1957613 2755478.1 4320538 3640496 6237637.1 4392873.7 1337528.9 0 1783453 2553718.8 429956.7 1617165 1244629.6 1168523 1634851.8 3522956.5 1080336.1 3625755.6 3439735.2 0 1620166.5 2684173.7 2433437.9 1226643.7 1994142.7 4138481 5504413.4 4949007.3 588043.5 3225755.8 2563583.8 4545563 2258248.4 3879256 4460059.1 0 0 2682669.1 0 3239654.5 2647586 1887475.8 0 1989558.8 4586856.1 0 0 861984.7 0 2194735.1 1201251.2 2202635.9 1963411.9 0 2509626.8 1850790.6 0 4273634.6 3380561 1172772.8 490346.7 3784600.8 2710336.5 5653800.8 614028.6 1473317.8 1372136.1 2344357.2 5463055.7 4971710.6 2031623.3 0 3244937.9 0 4845038.7 3642516.2 2159277.7 3481088.6 3580197.3 4633253.1 0 2614192.4 3174560.8 2904562.5 1449552.3 2116559.5 970753.9 734467.7 3683416.7 5412977.7 4775243.4 2067940.9 1669737.5 3393955.8 761536.9 1209561.3 1937682.5 811477.8 1249151.6 2552268.7 3090138.9 0 1274767.2 5165222.7 2548146.4 2871575.4 2723929.8 1823984.3 1422188.4 0 5843411.5 2843601.5 1349709.2 582029.3 4797029.5 1316234 1531744 1480382 3114891.4 2059257.7 1467412.9 0 0 4075173.8 4737220.4 2160212.7 3200981.5 4508998.7 3475475.3 726179.2 0 3257145.4 1810743.7 3287441.7 1872511.5 0 0 3061848.8 799585.8 0 1318642.6 2014302.5 2648000.2 3255190.8 0 4172676.1 2571240.1 0 3682282.4 452354.3 3587585.9 4000735.5 2995780.8 1520268.2 0 659980.6 2114141.5 4854750.9 4808345.7 1062508 3793844.2 0 1418308.4 1818641.6 4108044 0 1495671.7 1641841.3 1318469.7 1207982.6 0 1579089.9 1372342.8 4499807 5944937.1 4130065.2 2932582.7 5376178.3 4250776.8 980350.1 0 1708952.2 926782.2 0 4309361 3184008 1303009.7 3029420.1 3566129.7 3061815 891865.3 0 1087660.4 0 0 2218468.1 3520763.5 3175890.3 0 3888418.6 5299718 0 1945206.8 1998781.9 0 0 871267.9 730741.5 2169627 1623565.7 0 0 1254727.4 3384354.9 1277110.4 0 0 2941075.7 0 2289359.9 3468346.6 5263577.5 4484454.2 1535728.7 642.2569_48 C12408 100-2 M+ACN+H Unique NA 642.2569 48 4 642.5151_30.6 7537063.5 9185016.4 6660675 6559002.5 6560727.2 3685555.6 3699106.2 10886629.4 4754565.8 3494146 2740945.5 4141665.1 5701785.7 3080854.8 5817122.6 8782974.5 12431003.7 4932530.3 5017668.6 10191907.1 6212024 5014887.9 4104430.7 8451839.2 6153968.6 6937148.9 7635880.7 0 5132197.3 2894015.2 12764699 10641604.2 10880225.3 4838601.8 14487658.6 6162999.1 8320698.9 5059847.4 6454591.5 7910209.5 3401076.2 5438189.5 6461761.5 9415233.5 6418931.3 5471537.3 16054320.7 8580004.9 8040150.7 9676478.7 0 13455998.7 6223340 3614743.1 7030069.8 2978881 3804301.8 4153913.7 4906557.6 3522485.8 5008083.1 6778986.6 3853337.4 5263632.4 5560188.3 7504696.2 8624049 7833074.4 5936620.2 10202615.4 9018768.3 9823033.5 4271314.5 3143724.9 3152756.1 9346951.8 7091699.7 5083356.2 8439653.7 4649185.8 4825216.2 5492383.4 0 8969930.6 4537626.7 9785248.4 7991248.1 10380009 5059937.3 10688108.2 3431106.7 5328355.1 4891553.2 2868227.2 7175939.2 10881054.1 10603057.4 0 0 14214307.3 11894588.8 2305752.7 3331456.1 4886231 8474406.5 13952314 7292748.1 6115243.3 8620225.5 7083825.8 6289570.7 7387326.6 6185537.6 5649769.7 7577676.8 4893317.4 8736838.9 8228181.2 6599350.6 5858627.5 6640071.4 7108914.6 5583756 2513867.6 7366099.4 15195894.3 1763851.8 6435083.3 5592185.5 11086461.6 5151528.3 4318447.7 8088039.7 5130251 4506055.4 3442881.8 7775263.2 0 4690766.2 10887242.9 4746308.6 5672243.8 6614509.7 8819042.1 5811367.8 10974084.3 0 0 15524217.5 13924709.4 5454773 2240486.3 4362483.4 3548450 5505847.1 2745683 3657025.6 5363403.3 5644510.4 6262314.8 3591996.7 5817437.5 8216791.8 5565892.2 6625408.4 0 5529705 10399907.4 5356978.4 4954268.5 7101551.9 2550490.1 3153690.6 7341054.7 12303398.1 5932090.6 8365063.2 7731811.2 15224889.4 6806247.3 0 5430978.5 7211985.9 6822357.5 9344106.5 4935037 7140382.9 3195856.2 9741110.8 4140970.8 7934149.4 4696559.7 11177420.2 8006202.1 6257987.7 6103593.9 4566650.2 0 12236125.2 12250926.2 0 0 5561398.1 4567068.7 4505743.8 5045155.3 9026168.8 9698585.9 5298709 5112550.1 4297498.3 6293860.4 2057634.6 4803180.8 11782473.7 7596115.4 6238536.8 7445001.8 5486823.2 5109343.9 7930646.8 10106067.8 1212984.6 4332894.1 5257942.5 7584378.9 4918974 12498341.2 11532465.4 3477597.1 7290527.2 5461562.1 8091070.6 10262619 0 11008259.3 3595145.4 12906463.3 3643874.2 11382109.1 6649666.8 6020083.8 7347578.5 2824535.1 4572653.6 7859427.9 8029135.9 642.5151_30.6 - - - - - 642.5151 30.6 4 642.6016_36.6 2984364.1 7368446 6441069.1 6213727.6 4997733.8 6666872.1 3929071.5 6971992.6 3131133.5 4800117 1254034.3 3631474.7 6307910.2 4747751.9 10337359.7 4979845.6 2930002.4 3604678.5 1785969.7 2123466.9 3820978.3 4071052.9 6155824.8 1839082.9 3399478 6503172.9 5153844.8 4609564.9 3135050.9 2828611.1 5221297.4 2661392 484842.2 2374404 573054.1 1014300.6 2933655.1 3285584.1 3278341.6 2104922.8 1491792.2 1870959.2 1673962 2788227.3 3373030.1 924931.2 2077768.9 2123422 6116529.6 4166459.4 4447024.4 7738972.4 6027648 5119808.6 4816572.4 6237007.6 6094599.9 4785470 3906401.6 2299880.3 3440013.2 2003384.7 1916771.6 7741806.6 3674105.6 556256.1 3385598.1 1479099.1 3610930.5 576866.1 2346066.1 3713293.6 2984242.1 1811273.4 5880789.1 7106629.4 3060444.4 2242127 2105877.3 635560.6 2090541.5 901547.2 606892.1 1102800.9 3864347 2740822.1 2230276.6 2093291.3 638866.2 7385905.7 1672170.2 4346882.3 4503314.1 2968265.6 4364647.9 2058784.8 4113643 5067982.3 4568015.3 6324829.6 8448543.6 10034200.3 8027041.1 3177824.8 3716274.5 4852120.6 1177160.2 4492588.4 5363538.8 1196002.4 2133213.5 3394747.1 2973503.4 3141021.6 2412563.1 1929125.8 3799083.9 1190629.2 2356480.7 3690138.1 2976607.2 1180889.6 2608529.2 6402126.1 1137618.1 2524954.8 2981156.4 1684876.9 2592252.6 2338577 4741903.6 2336795 1135124.5 2625436.7 4038447 1529165.6 1630533.8 4355879.5 2505462.4 2510463 1099849.8 2402281.2 1737004.3 3420765 2705272.5 1098066.8 4787126.8 5153501.3 5537001.1 6519713.4 5799176 7320602 8946935.5 3376081.3 155072.5 7001500.2 5102191.6 5345908.2 8923002.2 975925 5208859.1 2740258.6 3296700.3 3366586.3 1563179.2 914157.8 3836331.5 1493126.6 2699649.7 3267902.9 2544017.3 5269342.6 2984498.7 5525761.2 6511763.1 1842638 3878788.9 3208917.8 2893981.6 2837499.7 3263390.8 1665582.3 5303177.2 2389499.3 3185765.1 3518031.9 1448656.7 3531348.9 1806369.7 2600759.4 1650677.2 2187755.3 2008136.6 4426924.8 3780823.5 1521441.1 3008629.5 2244420.2 6155556.8 9964193.9 8938775.1 5272468.9 1749893.2 3947928.6 2826382.6 3053185.3 4849045.1 3965873.6 2705881.4 4145576.8 3444141.7 3943104.5 5054291.3 1842525.9 2600578.4 3684540.2 2289390.6 2111445.1 2786857.4 2253514.8 2538835.2 3091995.7 7580720.3 5799202.9 1677404.2 2159826.3 2383378.2 3520436.3 5057873.3 4568443.1 2181959.4 3537279.5 3753747.9 2995234.1 3172596.7 2188982.9 3553880.6 427667.7 1937582.5 2250189 2717939 3102684.5 2261587.3 7561483.3 5078656.8 7320599.7 798034.9 642.6016_36.6 - - - - - 642.6016 36.6 4 642.6911_56.3 0 0 0 0 1446673 2590704.5 0 1557915.5 0 1577068.5 0 1505483.7 1584469.1 1745277.3 0 1337529 0 1264395.2 0 1258769.4 0 0 2050744.7 494464.3 1684433.5 0 0 0 0 1898135.6 0 1608872 0 2057107.5 1728397.8 0 1926458.4 1023916.4 2353406.1 621228.1 2236586.4 1911940.3 712942.6 1750658.3 1746868.6 0 1409426.7 1735706.1 0 0 0 0 0 0 633328.6 0 0 1076842 0 0 636270.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1451425.6 1468249.3 0 0 1915173.1 1664101.1 0 0 1653580.3 0 2153428.9 1611904.2 0 0 0 0 0 671297.7 0 0 2071379 0 1888151.9 1416857.4 0 0 1707850 0 2227865 0 1788794.6 777545.7 0 0 0 0 1153143.5 0 853472.6 1939499.1 1290341.9 0 0 1840714.5 1753301.9 0 0 0 0 1308845.5 0 1223124.3 1047442.5 0 0 0 2470236.7 0 2008599.3 0 1809635.3 0 1685513.4 1456315.7 713549.5 1186808 1561810.2 1300040.6 0 0 0 0 0 1333197.3 0 1545058.8 0 0 0 0 0 1765179.2 1057549.3 0 0 1512832.7 2301076.8 0 0 0 2269471.8 1588505.8 0 1689202.9 0 0 0 0 1710376 1516647.5 0 0 1995987.2 0 0 1824554.2 1566805.5 0 0 1966130.8 2491505.4 0 0 0 1277580.9 1125333.8 0 1454594 0 0 0 0 1111727.8 0 0 1449592.6 0 1851004 0 0 0 0 0 803850.5 0 134700 0 0 0 0 2264906.8 1968201.4 0 0 1737928.5 0 0 0 1609252.6 1943141.3 1591491.9 0 1958612.8 1638952.3 1348951.8 817562.3 1955489.4 1881976.2 0 2071782.3 1961089.8 0 0 1879799.9 0 0 1593404.4 1752018.5 1730440.8 1350116.3 0 642.6911_56.3 - - - - - 642.6911 56.3 4 642.7073_57.1 0 0 1771590.4 2069815.3 0 0 2617418.9 0 3361479.4 0 2294734.6 0 0 0 0 0 1889650.5 0 0 1627309.2 2005885.5 0 0 1183449 0 2083668.8 2264568.1 1801434.6 0 0 0 0 0 0 0 1740686.4 0 0 3252277.2 0 0 0 1504286.6 0 0 0 0 0 652287.5 2643824.1 0 0 0 1648326.9 0 1427405.5 1330411.9 0 0 0 0 0 0 0 1909480.6 0 0 1346317.9 0 0 0 1916094.5 0 1898859.7 1599244 1824836.9 0 0 2165435.1 2289556.9 1953733.8 0 0 0 0 1659588.9 0 0 0 2217377.6 0 0 4628688.3 0 0 1891677.5 0 1538490.4 0 0 0 1226925.2 0 0 0 0 0 892158 0 0 0 938721.3 0 2973301.5 0 0 0 2028851.9 0 0 0 1763830 0 0 2149520.8 0 0 0 0 2010603.3 0 2424023.5 2367888.2 0 0 2384887 0 0 0 0 0 0 0 0 1984979.4 0 0 2363813.8 0 0 1598140.2 0 1796986.2 0 0 3083820.2 2122920.9 0 0 1665479.8 1905162.9 0 1946000.4 0 0 0 2018061.1 0 1552552.4 0 1284817.3 0 2472758.5 4793174.9 0 0 1507511.6 1124010.3 0 2248017.3 1933844.2 0 0 0 2156049.2 1674235.3 0 0 0 1725635.9 0 0 0 1743189.1 0 1709009 1948888.2 2196486 0 0 760749.1 0 1379759 0 1985875.4 0 0 0 0 0 1044625.2 3066514.9 2631323.5 0 0 0 0 0 0 2190266.5 0 2221248.8 0 1327006.6 0 0 0 2128386.6 0 0 0 0 0 0 0 2025783.7 1970164.7 0 0 0 0 0 0 1942632.1 0 2746060.5 0 642.7073_57.1 - - - - - 642.7073 57.1 4 642.8628_65 0 4797501.9 3303669.4 2839510.3 3727368.1 1019239.9 1676298.4 763568.1 1097237 945304.2 0 1550040.8 892684 899307.2 1525516.7 835701.1 491117.2 725586.7 3074275.6 974073.4 420464 501340.8 448644.9 1002786.3 1219179.3 3446874.5 3338182.9 794626.8 656406.1 579628.6 1577012.6 718698 1904559.2 1954304.9 1092109.1 1455262.2 2979184.9 2663214.2 2518106.8 834536.1 1689343.7 661441.9 1654702.7 739159.8 913452.9 2050963.7 3243748.7 1097997.6 2283434.8 3100541.8 4361571.3 3832022.9 3100767.2 3856732.3 1747589.5 1059632.6 873259.7 814709.3 1714170.1 1077715.9 1358761 1121951.2 1995065.5 944428.9 838812.5 1179828.3 1022751.1 965590.3 1073259.8 1011297.6 966847.1 3466941.5 2163490.9 1216827.7 2336009.6 5342569.4 1282731.3 1658820.3 1882434.4 0 865686.6 894872.7 1589249.2 1127771.6 1060590.2 0 830486 680644.3 0 772711.8 0 999196.8 973126.7 0 0 578347.6 1310487 2472797.1 3077434.5 5096044.3 3811410 2277853.4 3748345.6 1101690.6 1407953 747096.8 933467.2 1509574.9 1237594.1 1603464.8 877396.5 1407867.6 883264.8 1214398.3 1599231.5 969513.7 518580.1 2228789.9 846269.7 1232341 1147778.5 945389.8 789985.7 1972263.8 1000863.2 1381001.3 4056183.1 645185.9 703737.1 857337.7 728835.4 1187278.6 1457445.9 2362897 1674852.1 695184.5 1482374.9 0 4994483.1 1118452.6 808371.4 855884.2 1056672.5 1128328.3 971639.7 2488129.7 3704473.9 3751283.4 4636431.9 3076557.3 2845210 2217241.3 309921 640297.5 2281030.6 3805720.1 3758802.6 570592.3 3437469.4 2882913 1437638.5 742010 989794 1853156.4 1734525.8 569295.1 3770814.1 1071345.7 720249.3 3915418.5 1927225.1 788040.2 1025447.6 2136058.5 2496297.4 920563.8 1450942.2 983649.4 603044.6 1779048.4 249546.7 1131417.6 1586896.6 0 1069945.4 845544.6 820529 860491 712656.1 4063495.3 867903.1 718705 942217.2 1648905.2 1830722.8 711017.2 2898333.6 2686272.2 4432740.1 3566108.1 3249962.2 3070991.6 904117.4 959066.8 1233193.1 3397678.9 1509444.8 756863.6 1187257.3 2194874.8 0 3917015.3 935714.7 1316968.6 2397675.9 640430 890792 346012.2 0 677058.3 3337023.4 891672.2 1900625.7 2502185 1794234.3 972542.4 0 430897.1 0 800764.4 1106858.1 1465704.4 1398969.9 1367395 0 2610607.7 1050323.2 1103814.9 1603740.2 0 375752.5 0 585677.7 2024982.6 2715754.9 5723001.5 2306125.7 642.8628_65 - - - - - 642.8628 65 4 642.9644_59.3 2818732 0 726556 568667.4 2052301.1 2457906 0 218201.8 1694744 3706035.5 591426.9 1719949.6 1698480.2 2906154.6 78546.9 1141089.8 1070305.3 2284897.3 1794893.9 2264638.4 1998268.2 3678446.5 797076.4 2084695.6 2802988 5519508.9 0 516169.6 2090874.8 1647379.6 1730572.7 1392539.1 3376507.5 0 3697561.8 1216583.4 2883236.7 2672617.3 398842.8 3046095.7 4401377.8 2750016.3 3396412.4 2973293.3 1723206.3 2188186.7 5080103.5 5565874.5 0 0 0 6678170.8 0 0 2492476.9 3684825.1 1787131.7 3124917.6 458472.1 985534.4 2919988.9 2512341.6 1944201.5 0 0 2817652.4 3016278.9 849293.6 3481326.7 3507114 2344451.9 3902954.6 3405972.4 2606372.9 1024099.8 342274.4 1770643.3 715245.3 2343667.7 2682971.4 2484004.9 1478689.7 4950073.7 1382756.2 602535.7 2127249.6 2368730.6 993987.2 2586279.6 1570359.5 599999.6 2818804.5 2873284.5 1438805.6 3606939.6 952987.7 3440696.7 113366.8 0 0 0 1151385.8 0 0 3557476.1 1000001.2 3414251.7 3556794.1 2352526.4 2733377.9 1427007.9 723256.7 3223193.5 809852.7 3146430.9 2189783.1 2102804.1 343152.4 3765275.8 2858292 857847.6 3297872.2 2464651.1 0 2371886.1 3776758.9 6797519.9 1100293 2672981.2 893773.6 1278763.2 4085162.7 3744653.2 2484923.7 3153468.2 1092484.7 920192.6 0 703198.1 2690200.5 1331494.8 2305224 1479278.1 1231342.2 3452252.9 623972.8 1433236.4 2070022.5 0 11095147.7 2740459.5 0 1741318.2 1355455.3 3068020.2 2517667.1 3207362.5 1058673.6 2170092.2 2446374 2150878.3 2793940 1513913.5 2674086 2706968.6 2632775.9 2490402 2390983.7 1425985.1 1286411.7 1476920.7 1785263.3 1500892 1482254.1 0 1861229.1 2841901.5 1458924.4 1883317.8 2293694.3 3409278.2 2014854.3 1833140.1 2523363.6 1622345.1 2279723.2 1399176 3173816.7 1331020.7 2562814.2 2197695.5 1756098.1 2562981 2205490.7 2376096 1233897.9 1717234.1 0 0 0 0 0 2126747 0 546842.4 627881.5 731161.1 803225.3 1456912.9 3426330.5 3536659.7 1522453.4 3708587.9 1464267.3 2550592 762576.6 2298622.3 220845.5 3855719.6 3621677.9 3029479.3 2641252.5 0 2789202.6 2560890.5 1467286.5 1234458.9 2582410.2 967051.8 1623061.7 1607138.9 2260585.2 2417407 2449285.2 0 3553898.3 1736198 0 2244147.4 3217208.8 550683.6 2362427.1 1183237 5747659 5126662.8 0 2404732.3 642.9644_59.3 C01095;C01151;C01182 D-Ribose 5-diphosphate;D-Ribose 15-bisphosphate;Ribose 15-bisphosphate;alpha-D-Ribose 15-bisphosphate;D-Ribulose 15-bisphosphate 2M+Na;2M+Na;2M+Na Multiple NA;InChIKey=AAAFZMYJJHWUPN-TXICZTDVSA-N;NA 642.9644 59.3 4;4;4 643.1607_28.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5297452.1 0 1452772.8 4754583.3 0 3020631.1 4683691.7 6187023.4 2437327.8 0 3814395.5 0 0 0 5212314 0 6288258.8 5035883.1 0 0 0 0 0 0 0 5436232.8 3041487.5 9767188.6 7652664.6 0 5021835.4 0 1640338.6 285861.7 0 0 0 0 0 0 2064986.9 4501264.4 4433824.4 3598969.5 7456458.9 3099596.6 2113419.1 0 7112284.9 3298123.7 3401037.6 0 10417771.7 0 13355206.8 3954480.9 0 3724232.3 4071091.5 1908626.2 0 0 1150519.5 6213474.1 9310866.3 5744241.9 0 3602219.2 7169249 2176227.2 5433606.4 3254980.1 5960962 2799815.1 1365081.5 0 0 2565838 0 0 3350038.5 8002556.7 4736564 0 0 0 0 0 0 3111519.7 6922119.5 3858249.8 3855840.5 5234412.7 4655346.8 12676656.4 8161300.1 3359008.5 9311692.6 2529506.9 0 5591130.7 2211384.5 5920607.1 5236457.3 3508371.2 3386680.9 0 4540370.4 0 6920282.2 5495870 1970181.1 0 0 3136826.7 2055613.4 0 4142300.2 5665765.1 4491925.4 0 4313802 0 2740029.5 1761590.1 3357000.1 7963342.6 3113967.8 0 3085569.1 14768932.8 0 0 0 0 0 0 0 0 0 512572.2 0 0 0 6877096 10675107.4 3924140.2 0 1486617.4 967542.9 4839789.9 5299645.7 2284871.9 0 2606922.6 6027077.3 0 6185146 0 0 4091605.9 0 5980349.9 12265472.8 5362272.5 1987152.3 4079329.9 3172808.6 4361025.9 0 0 4771135.1 0 7240792.9 5671363.4 1576523.7 0 5590336.7 5427374.9 9266263.3 5143145.1 0 0 0 0 0 0 10369392.6 4629904.3 5817457.9 9139758.3 6733764 2558672.9 6428805.7 0 1698601.3 2163225 3457617.5 4580811.8 2630696.1 6611722.8 12416858.4 7414101.1 3629250 4425785.8 9450059.5 3555942.7 0 0 1598912.2 5987344.3 3888897.3 1604035.4 2828452.2 9686117.4 8051264.9 0 1984708.3 3016585 0 3950121.1 0 3042073.5 0 2315003.6 0 6907216.3 3953618.9 0 0 0 0 643.1607_28.5 C10059;C11096;C11639;C16368 6-Deoxyjacareubin;Croconazole;Geniposide pentaacetate;Pentaacetyl geniposide;Pelargonidin 3-(6-p-coumaroyl)glucoside 2M+Na;2M+Na;M+2Na-H;M+ACN+Na Multiple NA;NA;NA;NA 643.1607 28.5 4;4;4;4 643.2899_24.5 1680945.2 0 0 0 4101440.2 3204684.3 2618653 3645156.4 3241136.5 2143273.7 1239731.2 2785174.9 3501819.1 4537610 2850065.7 2236961.3 4644058.9 4127376 960670.3 3233464.2 3230402.4 2914229 3674033.2 1566102.4 3294121.5 0 0 4029821.5 1084352.3 2158299.8 3143322.7 3633039.7 1021622.1 1781780.8 1958524.7 1468836.1 1792133.1 655177.7 1808694.3 1731764 868431.8 49096 531665.8 1900573.8 1305137.4 484036.4 275011.1 975344.2 0 0 45002.2 229507 0 0 3242548.4 3235591.7 3223057.4 4174452.8 2858065.4 2655689.1 3822694.4 2541781.6 2385375.4 2606771.9 1399881.1 2475882.6 238907.8 3133052.6 766251.3 1039589.1 2147780.1 4021907.6 2166636.9 808958 0 0 3913960.5 325685.4 1957597.2 2293409.6 3676155.6 1930945.6 3892508.9 2430090.8 1209051.7 152444.3 965312.4 2476813.4 2147497.1 3287402.6 1954744.3 3347602.6 2856911.9 448359.5 1157689 1917865.2 1197919.1 0 0 0 1511673.3 0 0 1854705.5 1863026.9 2704933.1 2393236.6 1660138 1403850.5 1940332.2 1544733.4 2542832.7 1268970 2957013.4 1439861.8 1340877.7 1717208.1 1580245.7 1378476.9 1716884.4 2653943.4 1538870.1 1334136 0 1485375.3 1705065.3 3062199.9 1854647.9 1490816 2616011.5 2212601 1412451.8 1666399.5 1692833.6 2502185 4216162.3 2210910.4 10064012.1 1535640 1903169.8 2945995.8 879780.6 2792004.1 2389094.3 3675256.6 1664674.4 0 0 1171959.5 0 0 0 3578124 3928663 686542.7 4223482.5 3307564.6 4255992.4 3725052.8 952785.8 2643367 3173725.6 1482229.9 3763755.5 2277705.5 2417892.6 3122756.6 2537518.4 1040849 3712880.8 3397789.1 2045983.5 1074997.5 0 0 2116713.7 1812058.9 2700210.7 1283763.9 1869624.7 967067.4 2358150.5 3271880.4 1294551.2 2245681.3 1615080.7 1722083.1 2986587 867259.1 1214630.8 2644607.6 3963302.2 2005498.7 1541974.3 0 738711.1 0 0 0 1352335.8 0 0 1243131.4 1430759.9 2145628.1 2541169.5 2939423 4999231.6 976777.8 1422546.6 2957903.2 300829.6 2206946.2 2568882.4 2159957.5 2060061.4 906848.8 440285.8 710755.5 1314202.1 3107326.3 728496.5 0 0 2479623.4 1948955.6 2092533.1 2536388.3 3026691.7 2129614.2 1929418.7 4602384.6 655883.4 2958103.6 0 2511162.6 3679510.3 3905366.1 1608168.9 3671652.9 2100779.6 223367.3 3637074.4 0 0 0 1867573 643.2899_24.5 C08870;C16608 Labriformidin;Demethylcitalopram M+2ACN+H;2M+Na Multiple NA;InChIKey=PTJADDMMFYXMMG-UHFFFAOYSA-N 643.2899 24.5 4;4 643.5278_28.8 12062752.3 6889768.2 7479620.7 8317996.6 9482069 5482303.4 5246218.8 13748894.5 7318802.1 8505280.5 13171592.8 5193508.7 7786215.5 5475764.5 6547835.4 10179557 12919921.2 7488261.5 7975926.8 12440665.6 8648162.2 5902514.3 4166510.9 9755507 8744150.1 7592071.6 8326219.1 5398451 4920084.2 14216535.8 13475108.7 11261541 10328145.7 8413382.5 2703359.9 6788350.4 11521263 9249438.7 8603383.8 10485277.5 5824043.1 6068489.9 10815398.8 12863326.7 10755606.4 6205677.7 16248204.7 9907925.2 8230421.8 9020967.8 11037996 7358634.4 7501795.7 6673608.1 7075938.3 5524897 9177669 8841242.8 3949776.1 7043241.2 7035433.4 8279545.9 5476747.7 3985147.6 7520736 4316718.5 7287756.5 9689254.2 7190632.1 8083538 12848424.1 12239696.2 6242620.4 10215287.2 0 6194890.1 8441942.7 5952458.6 14073947 7003015.6 9533027.7 6249730.7 0 10214878.7 4981888.6 8553583.4 6216249.2 11302995.2 9009765.5 11070045.3 4309150.9 12285526.5 7320955.2 8406089.1 10070317 15462951.6 13498572.4 12506389 9127704.4 12644360.7 6959585.5 7711660.9 7269348.9 4976125.2 8540694.4 10568894.1 6670827.1 10996922.5 11239015.4 8642132.5 6179733.7 16047742.3 7885143.2 7713825.9 7373545.7 7868233.7 9939049.7 9791430.4 11289182 7119885.7 10967897 9273377.1 9551793 10560099.5 9377977.7 16597569.3 0 11577575.6 7259486.2 13907631.2 7201150.4 8109119.3 6676638.3 10577736.9 6352567.5 5217852.2 8968240.8 0 4788022.5 11535859.6 4437441.5 7604026.1 11897814.6 9923222.5 5939514.2 10238205.7 2883974.9 2620733.8 7264153.5 9362380.4 0 11060183.1 4782731.8 5797611.6 0 3733206.5 6013145.1 8616127.4 7518962.3 10966016.5 6233767.8 4745340 11380487 6778140.3 7944011.4 4137719.1 5887913.9 9740126.2 9422776.4 6409905.6 9292636.6 4621051.7 4713803.6 6253834.3 14182991.3 6393583.3 14059511.4 12273897.3 12814920.7 9402597.1 7379125.1 8470020.5 10109588.8 5697422.8 8733532.4 6700815.3 8345503.8 6542632.2 10076285.5 5957535.4 6563779.5 6511985.1 12051673 10734589.2 10180566.5 9587200.9 0 0 15010095.9 8968965.6 9022483 6829080.6 7933650.2 7807841 5263775.6 5858248.4 6387239.6 8313156.9 3602872 6903507.6 8089589.8 7912666.4 2434192.7 7230624.6 12770510.8 6839780.4 5417419.8 8590218.7 7211350.3 5342867 8121191.5 10359665.6 6363699 8015257.6 9930497.2 9551326.6 8277474.5 13446744.9 15799181.6 6947999.2 8413575.2 7603634.1 9264582.7 14697437.5 0 11686383.4 4609074.2 16727937.5 9835596.4 10101271.7 10878468.8 8976667.5 8292190.7 8897681 11212693 10890967.6 11982094.5 643.5278_28.8 - - - - - 643.5278 28.8 4 643.607_31.7 833589.9 0 0 472716.3 555737.3 314868.1 822632.5 1538124.9 810369.7 527652.1 0 678275.8 1847703.9 0 1019293.9 908480.1 211672.5 0 363659.9 0 414108.6 537103.2 628860.2 314289.6 0 0 1962715.3 416139.9 380957.3 0 311607.6 0 0 0 0 0 0 0 0 0 521912.1 0 222022.1 0 0 1839150 377467.9 295554.8 0 551723.4 0 0 0 0 1409166.6 714419.7 668872.7 485717.9 46771.7 555418.5 0 0 0 1618488.8 0 615928 0 465112.8 798888.2 661222.4 0 0 482299.4 645768.8 0 0 846292.4 921155.2 0 0 352136.6 0 0 0 1423103 0 254708.1 536822.5 122502.8 0 0 0 816117.7 14848.6 668043.8 470209.3 723247.7 0 0 0 0 0 0 428469.6 448002.1 1384304.3 219777.8 769580 516250.4 0 0 0 601701.4 0 0 587670.3 0 0 0 503559.8 417557 0 0 0 0 0 0 293761.7 748811.7 477204 0 546986.3 0 0 0 0 0 391978.8 374969.6 349026.4 0 309952.1 469223.3 522652.3 0 0 0 0 0 0 2043353.5 817598.3 1498869.8 338426.8 330968.3 549028.8 607575.5 775095.2 812798.7 420224.6 410074.1 592017.5 493049.8 593596.8 351178.4 0 291728.8 422386.3 346294.7 626267.7 456291.3 410276.8 356388.8 0 0 297364.2 0 548004.1 0 0 0 0 0 0 2141089.9 405903.3 0 0 0 0 0 0 0 355833.3 0 0 0 0 0 0 0 0 2914866.7 0 376508.5 798343.5 0 879627 1401761.5 1001222.2 490604.6 694839 0 426947.1 651053.3 0 391153.9 0 535015.1 359449.5 0 0 0 634411.1 342127.9 924801.7 484045 768703.6 638585.7 924469.9 445492.5 518100.2 368226.3 386828.3 667003.4 363604.4 484313.4 0 0 0 0 1168882.7 1001257.7 0 0 0 0 643.607_31.7 - - - - - 643.607 31.7 4 643.6825_49.1 0 2094956.5 849169.9 4705469.1 0 623210.9 0 0 1173722.8 0 0 0 0 0 0 2002935.1 1235216.8 0 1810311.1 10274509.8 0 0 1711716.5 972137.6 2500687 497119.4 0 1946074 0 0 0 0 1352482.8 0 0 3139526.8 684580.9 2513194.3 0 0 0 0 0 0 0 735189.3 0 0 2361050.7 4527718.7 0 0 0 0 10364447.2 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 3625208.8 1164907 3173387.5 0 0 0 0 4744740.4 0 972927.2 0 0 686120.3 1311023.8 0 0 0 3004334.2 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 1171681.7 0 0 0 0 0 0 0 0 278428.9 0 0 0 0 0 1434207.6 1908083.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1442036.1 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 1068414.7 0 0 643.6825_49.1 C12055 Sulfamycin B M+ACN+2H Unique NA 643.6825 49.1 4 643.9253_67.3 2031825.6 12348513.1 7383206.9 5259224.5 6041956.1 475712.6 1051784.7 1049293.7 2198132.2 0 0 0 584045.9 0 3389280.8 0 4728203.9 544012.9 0 0 741467.7 756582.1 472070.6 1431503.6 433592 3328813.4 6859783 10589482.1 781413.9 0 930770.5 4449488.6 0 0 5277600.9 871266.2 1704749 1430510.4 0 644109.6 0 963189.7 5304730.7 1009405.4 0 0 2097601 3668875.7 2196182.8 6964933.9 7143272.8 2388583.1 938347.7 6690964.7 3893432 2687235.5 2087050.1 3316581.4 1012759.3 1253074.8 4345632.1 0 1994134.4 7536349.4 3110860.1 601573.4 3064053.3 658788.9 0 1375487.3 287820.4 1638884.4 1343674.7 1243256.5 3403416.1 5653724.8 3043881.7 1367617.2 4951384.7 2527192.6 2530032 985146.8 0 195799.7 226533.4 1550088.5 0 0 3158128.8 0 15707822.1 1550907.4 1474370.1 2985523.9 481602.9 1994885.6 0 8873346.7 9198051.7 4596873 7052024.2 3151623.7 5983337.9 1249381.4 8382661.8 0 304960.3 787640.8 2100348.4 1749477.7 465589.7 1611535.1 6067706.8 3652563.7 5230547.8 93603.2 0 865558.8 0 0 1339030.9 3180427.5 2036272.5 2880977.4 2957489 1308800.2 12210698.6 507127.7 89134.4 532739.5 2646638.5 3219403 2536540.2 0 1493822.1 543234.8 183193.4 0 425142.4 6389628.1 4376515.4 4237469 644143.6 1538547.8 1139739.8 2025737.5 5351616.8 6325333 11894707.2 5211286.1 8270057.7 1407294.3 10590278.9 1399747.9 2761995.6 605696.4 754914.4 0 1397841.6 2458778.7 400167.5 1066349.6 861682.3 681150.3 1968618.9 4998778.6 6539582.3 1604653 2506539.6 828709.5 2035443 1554326.2 0 654283.6 3812729.5 0 0 807144.2 2762517.4 1318598.2 1198649.8 0 628166.5 4185096.3 10798287.9 4081911.4 0 3726526 2416319.1 0 877848.6 704829.6 1614356.3 1739842.5 1169918.1 0 1494859.3 9900653 8189542.1 14722647.7 3279139.9 11585363.2 2789146 2733388.4 994319.9 1747258.4 747711.1 5962471.7 1554043.8 2981287.5 829851.8 7209153 1384440.6 2082989.6 1164999.6 1210401.2 836669.3 1637245 3376878.5 2329203.3 6460473.3 2037694 5013213 7035218.5 5219645.9 2637886 7815297.1 1102755.3 278564.7 391431.7 521070.6 2934388.2 141726.8 1438037.3 0 2404107.3 1290194.7 1884373 0 2088668.6 4348392.5 1829400.2 2287856 1902948.4 2109176.1 1470769.6 1700597.7 643.9253_67.3 - - - - - 643.9253 67.3 4 644.1646_28.5 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 2813670.9 0 2000208 0 0 0 0 0 0 0 0 0 0 0 0 0 5443119.4 493569.2 0 2911326.8 0 0 0 2465857.8 0 0 0 4245494.4 0 4168336 0 0 3795490.4 0 0 0 0 0 1948895.8 4513492.8 2504766.3 0 0 0 0 2869411.8 750722.2 1845527.2 0 0 0 0 0 0 0 0 4021218.2 5963822.6 0 0 0 0 0 0 1503203.5 1953361 0 0 2189315.9 396832.6 4819794.6 3943576.5 0 3795634.9 0 0 2436688 0 0 3286226 0 0 0 1652340.3 0 3077048.6 2777976.6 0 0 0 0 2651853.8 0 3102309.2 0 0 0 0 0 0 0 0 4496966.8 0 0 0 6865589.8 0 0 0 0 0 0 0 0 0 0 0 0 0 3729264.6 8361908.6 1863271.2 0 2235831.6 0 0 2524747.4 6514147 0 0 0 0 0 0 0 0 0 2621609.3 4615237.2 0 0 4674253.3 0 0 0 0 0 0 3971423.2 2817339.7 0 0 0 0 2622416.4 2880365.2 0 0 0 0 0 0 2997174.8 2766540 3131117.2 2997232.9 0 0 3889316.5 0 0 2542108.1 4541095 0 0 2387860 6904083.3 4375825.4 1398735.8 0 4314063.3 0 0 0 0 919406.7 0 0 1106966.1 6232124.6 2889107.8 0 2467965.2 0 0 0 5678045.6 0 0 0 0 3856040.3 1817042.7 0 0 0 0 644.1646_28.5 C01294;C10026;C10109;C18593 1-Guanidino-1-deoxy-scyllo-inositol 4-phosphate;N-Amidino-scyllo-inosamine 4-phosphate;Carlinoside;Neocarlinoside;Fenhexamid 2M+ACN+H;M+ACN+Na;M+ACN+Na;2M+ACN+H Multiple NA;NA;InChIKey=XBGYTZHKGMCEGE-UHFFFAOYNA-N;NA 644.1646 28.5 4;4;4;4 644.2728_46.3 0 0 2572584.4 3495691.2 0 423994.7 413906.5 0 482851.1 0 281685.2 0 0 0 0 0 0 233223.4 517624.9 0 0 0 0 0 0 3103371.6 2770298.2 0 0 0 0 0 0 0 0 0 0 0 0 0 649639.9 0 0 0 0 0 1592787.2 0 1988828.9 3131376.5 0 0 0 0 0 0 0 0 0 0 1265894.1 0 0 0 0 0 0 0 0 0 0 0 871541.5 232543.8 2861417.2 0 0 0 742549.3 0 551589.9 0 0 0 0 523897.1 786881.6 0 0 0 392530 1373874.5 913639.4 645238.8 0 0 0 2982171.5 3763616.3 0 1120280.4 2574540.3 0 0 0 0 0 482133.7 0 0 0 0 0 370870.8 0 1489458.4 0 0 0 791331.6 0 0 0 0 0 0 0 256520.5 287341 0 0 470422.9 0 583091.3 0 0 0 0 350131.4 1106771.5 0 0 0 2205772.7 2688165.8 0 2202289.2 0 0 2175394.9 1954974.9 2986307.2 0 0 0 0 440025.2 0 0 0 165971.9 0 0 0 0 0 0 0 759396.9 0 0 0 353714 3718633 2802776.8 520292.8 0 0 0 0 0 0 0 0 0 0 334627.7 0 0 0 0 0 0 0 151669.8 0 2879753.5 1142470.6 0 0 3062708.7 2447244.8 0 0 0 0 0 0 0 0 0 120026.7 0 0 0 0 0 0 0 0 0 0 2197712.1 1940936.5 0 0 0 0 0 513696.3 0 0 48069.3 0 0 845796.6 135402.6 0 0 0 0 0 0 2733280.8 3116164.6 1400430.2 0 644.2728_46.3 C09418;C10685;C18003 Daphnoline;Glycobismine A;Lividomycin B;3-Deoxyparomomycin I M+ACN+Na;M+ACN+H;M+2Na-H Multiple NA;NA;NA 644.2728 46.3 4;4;4 644.2949_25 755592.8 1517923.5 0 0 1584410.5 927874.2 2506158.4 6227116.2 1202743.4 697454.2 926840.6 780228.9 4467228.6 1670702.5 2850362.5 3736563 2031828.3 1501705.7 341376.1 946521.9 4259533.8 895363.3 3931076.7 562289.1 996744 0 0 1485769.7 434888.3 557835.8 790595.1 2863735.5 390661.2 3696792.4 653686.1 443801.1 730028.8 433255.2 653821 990170.3 940065.5 126844 165704.9 700305.5 351981.6 658164.8 350885.7 383233.5 0 0 0 962976.1 0 2212834.2 834315.3 1124747.8 1085098.6 901134.4 2523809.8 5991808.2 848562.4 629348.7 690078.2 928706.5 560749.6 4307744.3 284077.4 5197099.9 2789979.6 5107826.7 1059434.6 1022513.9 781020.2 1291078.9 0 0 2035500.4 2027225.1 658871.6 536237.3 601598.3 1178371.4 644997.4 2663460.1 777907.4 714506 421958.8 499162.6 813533.1 839584.7 536815.6 0 693875.7 328449.2 2031707.5 705039.8 499638.3 0 0 3617177.6 0 0 0 456270 999813.1 821743.7 873699.3 1372960.5 901834.5 113649.4 1097804.7 1950581 930122.7 1311446.3 246605.6 0 206463.5 880779.9 0 1087021.6 1635706 439691.7 216129 0 251548.5 617456.4 0 1039241.1 1727106.1 1232817.2 1081534.7 589386.6 706755.1 552338.6 1603958.3 777558.7 1599649.8 0 1802615.2 791740 1680093.4 0 1770994.3 1358426.5 1059246.1 1114192.2 7186611.3 0 3593835.8 0 0 0 1587763.4 2235606.7 294841.2 1372620.8 890388.7 1569895.2 4042979.4 1208649.3 1281669.5 1819528.8 729362.9 1072903.8 926479.8 0 544951.3 725478.8 1258942.5 1577340.9 1106857.9 968550.4 543402.1 0 0 1178060.1 744921.6 1780172.6 240581.4 1954858.1 374463.9 1412554.4 2097806.7 895513.4 1100528.3 524157.1 915926.4 1435968.3 547429.2 464207.9 1061378 3771191.5 824905.3 741759.1 42125.8 605948.5 0 6343864.4 0 366890.8 0 0 3117807.9 1003723 1306198.5 1492996.4 1591201.6 3120362.2 677439.6 746012.8 1237983.1 2708687.8 381957.3 1568980.8 558348.1 621298.3 1356258.5 0 1726780 1200431 1324769.5 126204.6 0 0 1446083.6 1358243.6 912705.7 1452057.4 1284610.1 648950.6 1590815.4 2043484.2 752575.4 1097712.4 0 774227.1 1578158.7 1771148 1008083.5 779804.3 982114 571740.1 2465784.2 0 0 0 982586.6 644.2949_25 C05203;C06517;C08019;C08525;C08527;C10941;C11078;C11786;C12163;C12190;C12191;C12192;C12327;C20597 6-O-Methylnorlaudanosoline;(S)-6-O-Methylnorlaudanosoline;(S)-3-Hydroxycoclaurine;Oxymorphone;Crinamine;(3alpha5alpha11R13beta19alpha)-1 2-Didehydro-3-methoxycrinan-11-ol;Haemanthamine;Hemanthamine;(3beta5alpha11R13beta19alpha)-12-Didehydro-3-methoxycrinan-11-ol;()-Haemanthamine;Furalaxyl;Fenoxycarb;Morphine N-oxide;Powelline;12-Didehydro-7-methoxycrinan-3arpha-ol;9-O-Demethylhomolycorine;ent-6beta-Hydroxybuphanisine;ent-6alpha-Hydroxybuphanisine;Laudanosoline;(RS)-Laudanosoline;Penitrem E 2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;M+2Na-H Multiple NA;NA;InChIKey=UQCNKQCJZOAFTQ-ISWURRPUSA-N;NA;NA;NA;NA;InChIKey=AMAPEXTUMXQULJ-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA 644.2949 25 4;4;4;4;4;4;4;4;4;4;4;4;4;4 644.4952_27.8 0 0 0 0 0 3396510.3 2709165.2 0 2338818.2 0 1666850 4479544.7 2074636.1 5391635.2 0 0 0 3319283.5 0 0 0 1588828.5 4158630.9 0 7469422.3 0 0 4975072.5 0 0 0 0 0 0 2355114.9 6609784.7 3425569.5 0 1757102.2 0 1802368.6 2705499.9 0 0 0 0 0 0 0 0 0 0 0 0 3744588.6 4444660 1884976.8 4595275.1 3660482.6 155343.2 1377132.3 4632233.4 5866362.1 4146550.2 2486753.2 3663682.5 3567823.1 2068192.8 3330417.1 1933421.8 2454810.3 0 2614913.6 3222891.8 0 0 8468732.3 4544459.3 0 2268028.2 4501771.3 3212013.4 2742338.1 0 2899241.9 0 1880284.1 0 2585194.8 0 2959946.2 0 0 3009630.3 0 0 0 0 0 0 0 0 0 5387420.7 0 0 3672648.1 0 0 0 2133612.5 3305490.9 2652137.2 2810443.5 0 724889.5 2035554.3 4284464.9 0 0 4949890.3 3167332.3 2403400.9 0 0 0 0 2786572.5 0 0 0 0 0 7437603.3 3461821.4 4088503.2 3440586 0 2720082.7 0 2012910.5 0 928534.9 0 3722445.5 0 0 0 0 0 0 0 3442788.7 3004372.2 0 3336992.7 1667833.5 3682424.2 1745051.4 0 1772613.2 2357360.7 11792146 2770172 5332995.7 3270990.8 0 0 0 3182501.2 3218541.2 2767673.5 3124877.5 0 0 2546256 5882351.5 0 0 4754929.7 0 4437818.4 3217469.9 0 0 3501066.1 3989404.9 3177162.9 4493726 2406734.5 3456163.3 4260710.2 0 0 0 0 0 0 2590336.5 0 0 0 0 0 3322890.5 0 2482148.3 0 2658414.7 0 6053883 0 2183181.6 5886717.9 0 4457594.1 0 0 2714764.7 2036328 0 0 0 0 0 0 3484697.1 0 0 0 0 1269561.8 0 0 0 0 2649628.7 0 3120110 0 0 0 2452723.2 0 0 0 0 644.4952_27.8 - - - - - 644.4952 27.8 4 644.5315_28.7 6584064.7 3648602.1 0 0 6051909.3 2234337.9 0 4699653.8 2824609.3 2075079.5 3352806.5 3299005.3 3106873.7 0 5591664 4955151.8 5924570.8 2144645.9 3583344.9 4793000.6 2273678.2 4036367.3 0 3852622.2 0 0 0 0 5285780.6 10367927.8 6571769 3383522.1 2988308.1 2023546.4 0 6580972 4452128.8 2335390.7 5088405.4 4394221.6 1887289.4 2808844.2 2986615.3 4953113.2 2472899 1716208.5 6810536.9 4484690.9 4886706.2 5358131.4 4893948.4 0 0 0 0 0 2426558 4557306.9 0 3595484.3 2920225.5 0 0 0 4207780.1 0 0 3968743.8 0 3496196.3 3636716.4 3918091.1 1812620.6 3650790.3 0 0 0 4013408.3 9248892.6 2887949.6 0 0 0 2489392.4 0 5606142.6 1581963.9 3979164.7 3594950.8 4367287 0 4389580.4 4289028.6 8878390.5 3127296.5 4653743.4 3784453.1 0 0 0 4420129.9 0 0 0 4140819.2 3850770 3229025.1 7002458.2 3334498.5 3130206.8 3485023.2 5540161.2 0 2308881 5261900.3 4244918.7 3529870.1 0 3363793.2 3036488.1 5139959.9 1120740.9 3788921 0 7240294.6 7070963.7 0 4671728.1 3040158.1 5170902.7 5068596 1097398.4 3109433.3 6253364 0 0 5110811.4 0 1215712.6 4604462 0 2982145.4 4824697.1 3122300.7 0 4270674.8 0 0 0 0 0 0 0 0 0 0 1052156.7 0 2073010.7 4158936.8 0 0 0 0 0 0 2265700 2828723.1 6441501.7 0 3504931.5 0 0 0 0 0 0 6823173.8 6184249.4 0 0 0 3913704.2 4955004.1 4398075.2 0 0 2472842.1 0 1972997.1 3183696.9 0 5740071.9 3702329.8 5541674.4 6345387.5 0 0 4038973.6 4392835.3 11496900 0 4872564.1 0 0 2608805 3250536.3 5224582.3 0 3563640.9 0 2711539.9 0 0 4308550.9 3437010.3 1397310.3 2926502.9 3962293.4 2338705.3 2891026 3193036.8 0 0 5939490.1 5450864.4 1735337.8 5428707.8 5771289.3 2613775.4 4075970.7 3197240.4 5064471.1 6714166.4 0 3101081.2 2092762.1 5300006.2 2719383.4 3224865.1 4940215.2 4518080.6 3264941.7 0 2795170.7 3762663.1 4809594.9 644.5315_28.7 - - - - - 644.5315 28.7 4 644.5982_56.4 0 4207899.5 3615011.5 3699355.7 0 0 0 0 0 675198.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3200953.8 2763800.3 1435013.5 0 0 0 0 0 0 695377.9 0 0 0 0 0 0 0 0 0 0 0 0 0 3155193 3447529.3 3858113.2 3969901.4 2019728.6 2144902.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2238489.3 3269484.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5105313.4 0 0 0 0 4246668.6 3221769.4 2204458.9 3538593.3 3013082.5 3170779.4 0 0 0 0 0 814635.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2431087.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6194407.3 0 0 0 0 0 0 0 1942353.3 2010940.6 3031853.2 2988091.1 3109299.1 2440999.8 4326938.5 0 0 0 0 0 1119594.1 0 960690.3 0 0 0 0 0 0 0 0 878245.2 0 6336298.2 0 3364880.6 2989350.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1848761.6 0 1894471.3 0 0 0 0 2318889.1 2236343.7 3302384.8 4580332.8 3168380.5 3503871 0 0 0 0 0 0 0 0 0 0 1847078.3 1622488.5 0 0 0 0 0 0 0 0 2839280.3 4173283.3 0 0 0 0 0 0 0 1529943.1 0 0 0 0 0 0 0 0 0 813170.6 0 2617832.7 2889550 2333467.1 0 644.5982_56.4 - - - - - 644.5982 56.4 4 644.6881_56.1 2569353.6 2048249.7 2630367 2771150.2 2320586.1 2417720.9 2436762.3 1667305 0 2738835.3 2281856.6 2571255.9 2405813.9 2721484.6 1973320.3 2246741.2 2917331 2046230.7 2245114.2 2506330.6 2376852.4 2738658.5 2669835.6 2396583.9 1296522.9 2809544.4 2689607.4 0 2126905.6 3077953.3 2418574.5 2497130.9 2420941.7 2606819.2 1623332.1 8639872.4 2080463.8 2521669.1 2055792.3 2061254.2 2004785.9 1585418.4 1916942.1 2487725.9 2436963.9 2298423.8 2140046.1 2549015.8 2082137.8 2945332.9 1630444.2 2805407.7 0 4045905.7 2542505.8 1886473.4 2735753.9 3074171.5 2802296.3 997545.1 2494199.4 1176426.7 0 2400986.2 1324875.2 2256766.6 3232875.5 1993350.6 2887676.6 1577043 1484138.8 3634852.2 2689919 2411669.2 3230795.3 0 870365.7 2356852.7 2489242.5 1970246.2 1689507.2 843460.2 0 2797054.1 2678795.1 1220627.4 3201214.1 2759067.2 1085159.7 3964358.2 2462158.2 1457479.1 2986399.7 2126729.7 2432880 1966520.6 3524958.7 2752354.8 3318768 2844643.3 2227338.6 2486991.2 2900550.6 2554322.6 3086597.3 2489256.9 2200009.1 2246710.9 2228271 2259061.1 2000077.6 2141490.7 2007445.1 2388858.1 2104085.6 2490836.8 2234097 2189749.9 2264305.4 2243519.7 2553719.3 1975053.2 2283342.6 2474981.7 2576534.6 2244067.5 1679537.8 2586367.3 2492270.3 2368674.5 2739971 2049508.8 2409772.8 2042309.2 2264922 8945979.6 1532974.5 0 2183323.7 1973070.1 2337383.8 2248300 2483812.4 2443128.5 2257831.1 2129706.5 0 2681719.7 2261598.9 2188750.4 5997012.3 1732622.3 1945232.8 1748708.5 480395.7 2649826.6 2517259.3 2648343.6 2216363.7 2009081.7 3136411.7 3290190.4 2191915.7 3341546.9 2042321.3 1427907 2013168.1 2349146.7 3392835.5 3631509.3 2330410.3 2159545.7 1367838.7 2372903.7 2470373 2778297.8 1382438.3 1948638.1 3120495.9 2939161.1 2548773.4 2111125.7 2730261.3 2532381.4 1062519.3 3130915.1 1255978.5 3114230.4 2392064.9 2386565.5 1964031.9 3384250.1 2019060.5 2588883 2812395.6 2305566 2279272.9 0 2432534.7 1333545.1 2367091.1 2760502.8 1738893.9 3344457.9 2891757.4 3678089.6 2423529.4 866436.6 464453 2233113.8 2411581.3 2410911.8 2898034.3 1901241.1 2404353.4 2619605.5 2881363 1211641.2 187938.5 2747160.3 1388821 3147520.3 3081737.1 2247441.8 2540669.5 2206900.8 3417667.8 2533672.3 2002926.9 2393592.1 1850064.8 3313956.9 3854463.3 3447918.7 0 2081180.1 2900844.6 2661200.2 2273112.2 2423363.5 3071822.5 3281349.1 2330179.2 2669024.7 2675146.9 2041471 2731452.1 644.6881_56.1 - - - - - 644.6881 56.1 4 644.9612_59.7 4110631.1 0 2814454.3 2375320.2 2519199 2556218.8 1558989.5 1471650.6 3015228 2155685.4 1390467.7 1553815 2844235.2 1987789.4 2067488.6 2001154.1 2352588.1 1817970.1 2972571.3 2238715.5 2337055.7 2149238.1 1944182.4 1515191.1 3377606.2 1527556.9 1869712.4 2385616.8 2013600.1 1947314.4 2080234.1 2004414.5 2741542.6 1220182.5 2082246 2114178.6 2126416.9 1908089.1 1300288.3 2445660.7 4036568.3 3129451.8 4082331 4308812.1 3469074.3 3305880.7 4989184.8 4558573.8 2309873.2 2227763.1 3091940.6 2286988 2520966 2280386.2 2466582.6 2997930.6 1914777.5 3005910 3364423.5 1980612.3 1842911.6 1011234.8 3479117.9 1064626.9 1770136.3 3942128.2 4088029.7 2025733.9 2114944.7 3570613.5 1841276.1 2867795.9 2579152.4 2563927.5 2522742.3 2170383.9 2346316.4 2167840.7 2089338 3193394.4 3837765.7 1231794.6 4924497.7 2262173.2 3280997 2859356 2700960.6 2740342.6 3824900.2 3256138.5 2726560.8 2590200.9 2307100.7 2616509.9 2852493.9 1516957.8 2943669.4 2263097.6 839074.1 0 0 2154397.5 2255611.1 0 3316312.6 1600890.6 2502890.9 5233701 2794460.7 2947411.5 2254369.7 1874286.8 2426105.8 2103266.9 2923293.3 2627253 2834668.8 1739302.7 1733998.6 3820489.3 1882292.8 2812978.6 2615000.4 1973677.7 2282611.7 3257397.9 4540090.8 1760041.2 1098015.1 2308783.1 2312808.4 3918934.8 3097170.3 2267586 2492261.5 971979.2 2179846.1 0 985176.8 3247247 3050955 3329706.5 1877832.8 2751347.8 4272963.1 1852160 2982810.1 2647637.2 1557874.8 2777625.4 2604915.3 0 2570519 1534482.9 4451260.4 0 2589163.3 1236439 3451539.4 2885086.3 3053545 2054687 1977620.1 2520280.3 2203451.8 2986238.5 2737468.1 3138719.1 1381053.8 1769779.2 2795583.1 1773571.9 1861549.8 0 0 1172844.9 1850130.9 1893992.1 3389326.3 2094594.8 3976157.6 2038414 3952853.9 3440866.8 1066248.7 3352678.8 1940105.6 2052648.5 2559755.6 5106710.4 1893565.5 2262820.7 3650594.4 2767527 2407966 1870161.5 3450033 3058707.9 0 0 1314783.5 1212280 2177894.6 1771774.3 1170215.7 2610285.7 3148090.3 2698703.6 1565822.4 2499453.4 4859296.3 2113056.7 2834413.7 2862015.6 3618385.5 1788023.2 2869297.1 2777647 2487709.1 1819880.7 3306182.4 3805744.9 2723536.6 2083273 3877507.1 2743339.5 1286080.2 2633207.1 2341106.5 2854201.3 2219898.3 4449468.1 2364643.4 4109625.4 0 1971066.1 2775817.3 1340962.5 3833465.8 2543729.4 1721379.7 2025946.6 1785254.9 2178071.7 0 0 2914984.5 644.9612_59.7 - - - - - 644.9612 59.7 4 645.159_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 2889607.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1082704.7 0 0 0 3624290.5 0 0 0 3371992.1 0 4812396.9 2802904.4 0 1510440.8 0 0 0 0 0 2502028.1 5951847.9 0 0 1086484 0 0 1159293.2 1490172.1 2484658.5 5341342.4 0 0 0 0 0 0 0 4493950.6 0 0 0 0 0 0 0 0 3778406.3 2309739.1 1328062.6 2281305.5 0 6584656.9 2818275.4 0 4265111.3 0 0 2505167.7 0 0 2310895.7 1495122.6 0 0 2053617.5 0 2665288.9 3194005.7 0 0 0 0 0 11388303.1 0 0 2227036.7 0 0 0 0 0 0 2550095.1 0 0 0 4649095 0 0 0 0 0 0 0 0 0 0 0 0 0 4152706.6 7770596.9 0 0 0 0 0 1016998.1 0 0 0 0 0 3503106 0 0 0 0 2715243 4945091 2166222.9 0 0 0 1269333.2 0 0 3906918.2 0 1771080 0 0 0 2560855.3 0 3765726.7 3318497.4 0 0 0 0 0 0 4165103.1 0 2387071.9 3818915.2 1486887.3 0 3939569.6 0 0 0 1104160.1 1455634.8 0 2253447.6 8325019.6 4963723.6 778298.7 1778122 3052385.8 0 0 0 0 0 0 0 0 5461337.9 3133000.1 0 0 0 0 0 0 0 0 0 0 4354499.9 0 0 0 0 0 645.159_28.6 C12481 dTDP-5-dimethyl-L-lyxose;dTDP-4-O-demethyl-beta-L-noviose M+2ACN+H Unique NA 645.159 28.6 4 645.4965_37.6 0 0 4991961.9 0 8419590.4 1233105.2 2156327.9 0 0 3970496.1 1838212.9 1812138.2 0 3182664 3438885 0 0 2879210.5 0 5093438.3 0 1946024.1 0 3673199.6 2302174.2 3280630.8 12660536.2 0 3753295.1 3152569.1 0 0 2430055.4 0 3755677.5 2313835.2 0 1368420.5 0 2334267.6 0 2973547.3 884435.9 0 0 824198.1 0 0 0 644303.1 0 0 0 0 0 6110787.6 0 0 1828253.9 249205.9 0 0 7335768.8 0 931378.8 551678.8 0 2915558.1 1171765.9 0 0 0 1399315.4 2146384 0 0 718863 0 0 3136665 0 2433033 0 4139815.2 6508633.4 1511262.7 3779030.8 0 3308860.8 3525117.1 7434085.1 0 7248380.3 2151881.1 3160781.4 0 0 0 0 0 7027934.5 0 0 3045766.2 0 0 128034.8 0 2970821.4 4548532.7 3426560.5 4883426.6 0 2010528.4 4141815.7 0 0 4221696 0 0 4437890.7 1445220.4 917656.2 0 2920647.2 1709518.5 0 1131009.7 867566.7 3181180.8 616776.5 0 1852714.3 0 6617966 0 2056680.4 9060100.2 681087.1 4384685.1 4264105.5 4695609.6 1089345.5 2422286.7 2643978.7 601243.5 0 0 8090298.1 479793.3 0 0 2426543.7 0 8517231.3 0 0 0 0 3415769.1 0 2070235.3 6799873.7 0 1816664.7 1425673.7 0 3574756.7 3526095.8 976265.7 918528 0 0 0 0 0 7467870.7 5865151.5 0 0 3714798.6 0 4261116.9 0 0 0 0 1232736.2 3454032.5 1359207.8 7148064.1 0 1696870.8 715897.2 0 0 0 0 719950.3 8940957.1 0 0 0 4369966.5 0 0 5216773.3 3098991 1074674.8 809943.2 4667243.1 4856193.3 0 2219555.3 2143853.7 0 10757014.9 0 0 1608402.7 1985106.3 3052838.7 0 0 2414404.5 0 0 2914373.2 7552434.4 1121090.2 0 3998256.1 0 8012004.9 0 1624844.2 0 0 2797455.3 2599298.1 4493880.1 1954661.9 1921712.7 0 0 0 0 645.4965_37.6 C16841 Squalamine M+NH4 Unique NA 645.4965 37.6 4 646.2881_48.5 0 3784192.8 4155663.6 4098663.5 0 0 5251745.4 0 3169771.4 0 0 0 0 0 0 1337167.8 0 3689292.2 5357044.8 3154661.9 0 0 0 0 1368450.7 4206554.7 3772240.6 0 0 0 0 0 1273277.1 2541041.3 0 0 0 1466472 1255853.5 0 1339263.2 1729872.6 0 0 0 0 0 1365090.1 4770191.7 5300217.7 5853088.2 0 3528227.9 2928884.4 0 0 0 0 0 0 963597 0 0 0 0 0 0 0 0 0 0 0 0 0 5004958.6 3350531.6 0 0 3398444.3 0 1725393.7 0 0 0 0 1037704.5 0 0 0 0 0 1488518.3 0 0 0 0 0 3081572.5 5580797.1 2875359.4 3874679.5 3630117.3 3684077.6 0 0 0 0 2275.2 0 0 0 0 0 0 0 0 0 0 0 0 3012183.1 0 0 4803063 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3071541.6 0 0 0 0 3257793.8 5186695.5 0 3115997.3 4414027.8 2958978 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4482668.8 3957114.9 0 0 0 0 0 0 0 0 0 0 0 4162593.4 0 0 0 0 0 0 0 0 0 5187590.3 5124103.7 3144045 0 4740434.5 4943995.7 0 0 0 0 0 0 0 0 1682902.6 0 0 1232309.2 0 0 0 0 0 0 0 0 4698106.3 3876070.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1067158.8 0 0 4476184.1 4839084.6 3638484.5 0 646.2881_48.5 C06512;C14125;C20137 2-Norberbamunine;UR-12947;N-Demethyl-desepoxyansamitocin P-3;N-Demethyl-desepoxy-AP-3 M+ACN+Na;M+2ACN+H;M+ACN+H Multiple NA;NA;NA 646.2881 48.5 4;4;4 646.4522_55.5 0 6161812.3 1975660.9 1722311.2 0 0 0 644649.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1209590 2118842.4 0 3286061.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1316187.9 1828715.6 2508686.5 6300713 2298558.2 2280367.6 0 0 0 0 0 0 659065.3 0 0 0 0 0 0 0 0 283400.5 0 0 0 0 2483970.7 1020771.5 0 1345879 0 0 0 0 0 0 0 0 0 0 3900913.1 0 0 0 2186573.7 0 0 0 0 1167329 1254798.5 2443848.6 2590681.4 2303494.1 1145833.8 0 0 0 0 0 0 5730515.8 1797868.6 0 0 125741.6 0 0 0 0 0 0 0 0 0 944194.9 0 0 25102.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134163 3291301.5 0 5022642 2605299.4 1008030.8 1007198.7 0 0 1958861.4 0 0 1729981.9 0 0 0 0 116075.6 0 2718578.7 1449455.4 0 0 0 0 0 0 77374.3 1582701.4 1344135.5 0 0 0 0 9493955.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3546584.8 4203265.4 1069175.8 3358496.3 1139086.7 976455.9 0 0 0 0 0 0 0 0 0 0 439169.2 0 0 1087350.8 0 0 0 0 0 0 1932240.2 1020756 0 0 2607250.3 0 0 0 0 1987575.5 0 0 922366.3 0 0 0 0 0 0 0 307961.9 1181471.2 9957435.4 2482762.2 0 646.4522_55.5 C13493 Polidocanol;Nonaethylene glycol monododecyl ether M+ACN+Na Unique NA 646.4522 55.5 4 646.6135_29.3 1977706.3 1711676 0 860219.4 2318359.9 1306706.2 2680208.1 2912869.2 3020448.8 1623530.6 0 885651.4 3033774.7 400690.7 2217321.6 4970630.2 2885932.3 2039394.6 1578119.2 3900569.5 3039555.2 2431335.4 1925959.3 1614217.9 2475485.5 6860921.8 1616171.1 1541699.2 1858423.2 0 3925506.9 1789797.2 4056734.8 2499093.2 0 3543645.6 1418046.8 2726674.7 3268501.1 3052026.1 3023950.5 0 2501339 3956676.9 668884 7789814.8 4746549.7 2448098.3 2300694.1 0 0 0 0 0 2550697.1 2333260.5 1535213.5 650689.8 2715044.9 1189900.1 2584346 0 1182318.7 2221291.2 1874154.5 0 2516067.3 1592741.4 0 2657009.2 3207205.7 3879144.4 342239.1 2163799.3 0 0 2277733 0 5948185.2 3260181.9 2799306.3 1049467.2 0 1548548.6 871168.1 3414365 2048958.5 2685969.1 1280477 3437459.2 0 3595950.3 1621201 2525122.1 6896238.8 5006365.3 3587952.3 0 2603482.3 0 0 0 1227742.4 0 3840311.2 3797869.5 0 2872993 4762076.1 2585660.9 2179858 0 4788641.2 1947834 2820727.9 1364705.8 0 426406.8 2663646.5 2522306.4 2020540.9 0 2225628.3 0 1446372.2 4761886.9 0 1579339.2 4055474.5 3630244.4 1062147.5 0 0 0 1892569.8 2014347.2 2291080.3 0 1139957.2 4879780.1 0 1453183.1 2111194.6 1023028.2 0 2919476.2 0 0 0 0 0 0 1662572.2 0 0 1774456.8 1830739.7 1567113.7 1979166.2 2695951.5 0 1657036.6 2523953 2099684.1 0 0 2261017.5 0 0 5916238.8 0 0 5627492.3 0 0 1484946.6 2409403.5 2186942.7 2789552.6 0 1881369.6 8299171.9 2063964.4 1151048.4 2611418.6 1223648.4 2469494.5 0 0 1914087.8 1831111.1 1766744.7 3689938.2 1899187.8 3088494.8 2008914.8 0 0 0 1536463.4 1097389.8 0 3041634.8 0 0 1403751.3 0 2369927.7 0 2588802.7 894461.9 0 1325905.7 2292422.1 2583815.8 1150857.9 785581.9 6053817.8 3930677.3 1947818 2119511.6 1798147.1 0 0 1371273.6 2394710.4 0 2453710 3000903 0 6903855.7 2828552.8 3122726.2 2729228.8 0 1985871.2 1685236.4 6015869.1 0 2587367 2564239 0 3234741.7 4860388.4 0 0 1986692.9 646.6135_29.3 - - - - - 646.6135 29.3 4 646.6853_55.9 0 879962.6 0 3087815.7 2208155.2 2329716.1 2366062 2179975 1558662 1937314.1 2123733.5 2540990.7 1521875.6 1599383.2 1738642.9 2654046 2070631.1 1517375.4 1767431.9 1736119.9 1463274.9 1418251.2 2666184.5 1642394 2002747.1 2259394.6 2058740.2 2271808.6 1895483.1 1994538.7 1698101.8 2497317.8 2330034.4 2070802.1 1928880.1 2125961.3 1818008.2 2446911.4 2353810 1499715.9 1924668.3 2866802.3 1544315 1860983.7 707195.7 1801642 1518223.1 1530859.5 0 2216614.1 0 1513973.9 2355703.1 2550232.9 2224876 1941557.9 1861601.2 1639860.1 1989089 1585799.7 0 1460647.7 0 1071641 1086774.3 1352608.5 1811012.5 1936525 1421928.8 1265615.1 1495361.2 1861018.4 2096735.3 1466142.9 1929223.5 2406879.3 2434335.6 0 3615191.6 1333017.7 1820484.6 1414176.6 1012411.5 2253344 1540653 1746569.1 2245000.9 1540444.8 1949410.6 2394255.3 1878522.4 1822492.7 2259743.5 2347421.8 2178976.6 1913599 1834676.1 2479342.5 1920095.2 2742448.8 1877314.8 1893841.3 2086756.2 2347826.2 1723987.4 2023912.9 1854102.1 1860624.2 1792977.2 1712661.1 1872856.3 1085954.5 1886968.2 1647828.1 1885503.5 1730763.6 3192351.8 2060068.5 2083767.1 1765252.9 1547332.9 1661319.5 2545511.3 3214919.2 2187221.5 1769042.9 0 1435522.1 1982605 1951112.6 1846080.9 2027301.8 1918588.1 1404658.7 1576897.5 3865009.7 1757156.1 0 1719843 1923010.7 1895802.6 1985788.8 1433246.4 2059751.6 2030596.2 1078235.9 2309946.1 1687851.2 0 1592620.3 4415814 1466834.4 2037123.9 2113107.9 0 2227673 1644939.7 1942750.7 2006867.7 1717878.5 2012918 1728970.6 2147248.7 1852639.4 2015239 0 1586589.7 2031018.4 820574.4 1693815.6 1678700.6 1751160.4 2001947.9 0 1715491.4 1989570.4 1551001.2 1809582.4 2157248.9 2421951.4 0 1643984.9 2381818.3 1833864.8 2189345.7 2252721.9 1314274.2 2075249.3 1802312.2 2255568.2 2425222.8 2267319.2 2008174.9 1896920.9 1805426.6 2339955.5 0 0 1766140.3 1623463.2 1998235.2 2068652.1 2096936.2 2297894.6 1796490.1 2040238.2 1860982 1832019.5 2394923.3 1619543.8 2010368.9 1894477.8 2093102.8 2080782.7 1200434 2007639.7 1731529.1 1999749.2 1584013.5 2125487.2 2203355 2010653.4 1501188.7 2060049.9 1799331.6 1938440.5 2026014.5 1974664.8 2208817.4 0 1561034.6 1788478.2 1834354.9 1904704.1 0 1868056.9 2018971.6 1439438.8 4723566.5 1722485 1819711.1 2111675.6 1985113.3 1553577.4 1755724.4 2430693.3 1218789 646.6853_55.9 - - - - - 646.6853 55.9 4 646.8991_60 0 0 2042681.6 2106922.6 0 0 266093.8 418284.8 0 0 699874 1029716.8 0 0 1093631.9 0 0 0 0 0 0 0 215472.6 0 0 3013626.1 2305857.5 1442544.3 0 0 491632.3 0 0 1675601.4 0 0 0 2572921.4 100006.6 0 0 0 0 0 0 0 0 0 2415891.7 2118888.9 0 0 1699836.6 1539677.7 0 0 0 0 0 158711.5 0 0 0 0 4091303.9 0 0 0 0 0 0 1254934.3 0 0 2923760.3 1473471.4 0 0 0 0 0 0 0 906539.1 0 169028.7 0 0 0 0 1346867.8 0 1111946.6 0 0 240512.2 1555030.1 1242049.6 1930848.8 0 0 1528173.4 1538692.6 876867.1 0 0 0 0 0 0 0 2180803.2 0 0 0 0 0 0 363686.7 0 0 0 0 1893049.9 0 0 0 0 335845.3 386861 1294696 0 0 0 0 374258.1 922392.6 0 364349.3 0 4323454.6 0 1114793.6 268205.1 958903.4 0 1960934.5 1516079.4 0 0 2028957.2 0 744004.5 1269451.4 0 962326.7 0 476124.3 0 0 0 0 0 0 0 0 0 0 1872787.8 389560 671610.4 0 562699.9 1620314.3 1310371 258517.9 0 661750.9 0 0 798653.2 0 2346418.5 0 2746472.7 0 587068.4 0 591502.3 0 0 635429.8 0 0 0 555302.3 1824714.1 4135410.4 0 0 1208934.4 1395559.3 0 545807.6 312226.8 0 591806.4 1287543.3 1736210.1 0 0 0 437275.5 849035.8 42088.2 0 0 0 0 579011.1 0 0 2736842.7 2745185.2 0 0 0 730116.3 498524.8 0 0 1729124.5 726064.7 0 0 0 0 2253637.9 0 0 0 0 0 1821236.6 2046597.7 0 0 646.8991_60 - - - - - 646.8991 60 4 646.9582_59.7 4078589.4 0 0 0 2625363.5 1454659 0 0 1359619.2 2228347.8 0 0 1379012.3 3221474.1 0 124975.5 1661228.1 2019292.3 1192136.6 1644478.5 1365553.5 0 0 0 1948155.5 0 0 0 2407767.7 1105688.6 779409.7 2050768.6 2129201.3 0 0 1031442 1796886.6 1411952.2 0 1923360.4 2938394.3 1466944.8 2063822.1 3952259.6 1696362.1 1455067 4073193.5 3622577 0 0 1856501.4 0 0 0 2192901.7 2029548.5 1978888.9 2122558.9 2405965.3 0 2337567 0 1728419.9 0 0 2289705 2406859.5 1513685.6 2327158.5 2009249.2 1730755.5 1993828.9 2372312.7 2582088.4 0 0 1761184.6 889197.5 1718556.4 2825342.3 1593947.8 3600981.5 4367581.9 2022466.5 1455806 1617720.2 2962642.8 764714.7 1709992.9 2183955.4 637838.8 2224724.2 2921872.2 1612821.5 2751557.7 335252.6 3675025.2 0 0 0 0 0 0 0 1570067.1 0 1553840.6 1972178.5 1622346 2637892.8 0 1135586 3126014.7 1211706.9 2222086.7 1507760.5 1544663.6 0 1689073.7 1667881.8 471368.1 1264744.9 2455667.5 0 2082341.2 3984584.1 3213947.3 780767.5 0 0 3487449.2 2453658.1 3279079.2 1798850.4 1808157.2 0 0 0 1286275.6 1708877.8 1072533.4 2548360.9 1186381.3 3299412.1 3520063.9 0 2200007.7 0 0 1824791.3 2903753 0 7955057.9 0 2887433.3 0 1912225.6 0 2060918.6 1680534.5 1958756.2 2600332.8 1758664.2 2741729.3 1957547.8 2590741.8 2383656 1951117.9 0 1361755.5 1634269.5 1509432.4 0 0 0 1385546.2 2331514.8 2413526.7 2087080.4 2143952 1641721.2 1466031.3 1861677.3 2318182 0 1845030.9 0 2069919.8 1311231.9 1641827 1872900.2 1379837.4 2352922.7 1856895.1 1495465.7 0 1991760.4 0 0 0 0 0 1703049.9 0 2638334.8 0 0 1767069.7 0 3103566.1 4337550.7 2973261.8 2633196.5 1726898.3 1235617 918927.3 1556872.4 1036901.3 2376723.1 2296400 3108401.3 2494639.2 0 0 674457.2 1924513.2 1315788.6 0 1100106.9 877516.7 2579385.3 1951920.1 1753879.4 2252736.6 0 2106373.3 1785103.4 0 1707445.4 2081608.3 1997933 1011869.9 1390391.5 0 0 0 4243002.9 646.9582_59.7 - - - - - 646.9582 59.7 4 647.3545_42.9 0 6152907.4 1152607.8 0 1410070.7 0 3837612.1 0 2765000.9 14996405.6 0 4268378.9 0 0 2226340.5 1166481.7 2969121.2 1225157.3 0 2140215.8 4219821.2 2693200.1 1770844 1655682.1 2153745.2 1911331.9 2583111.1 3090963.7 2753204.8 3861653.9 3083010.1 2961848 2619017.3 1810031.7 10216664.4 0 3022983.8 2599550.5 2066375.7 6081097.5 3091163.1 1444361.9 2427658.7 1952219.3 0 2284850.6 1600737.8 2650676.7 1420906.4 1624463.3 6661557.8 9830371.6 3868378.7 2425523.7 1565877.2 1509504.8 1344802.2 2514378.2 460069.3 2253773.3 359958.7 3215778.3 5427947.1 2290972.1 1464763 8523844.1 2503088.2 3357667.3 1680370.2 3401197.1 8109845.7 375528.8 3844579.8 785985.4 4022616.8 3622595.2 2269705.3 2771406.3 3085492.3 2185478.8 2011628.5 2883676.9 12452438.9 2276253.5 1057215.9 4611685.9 2261118.1 1624909 4790781.1 2817971.4 4844636.6 963417.9 2370625.5 1723667.9 1300095.9 1333127.9 4103141.7 2901051.4 3724823.6 5782080 4653975.1 2591336.3 2547326.7 3042868.8 1809742.6 1838090 4030859 2447327.1 1781514.6 3084976.4 3052724.1 0 2928325.4 2660494.7 3014287.3 2962444.7 2091453.8 1584600 3092624 2017721.6 2653465.6 2489111.1 2609600.9 2120715.1 3403631 4119480.1 19523339.8 2320568.1 2021019.9 3576252.4 2200425.6 2082118.2 4833527.5 0 1825062.9 8178039.7 3740731 0 2299625.6 2635363.7 3298967.5 3235616.4 2482057.5 2237099.3 3735933.5 2906417.7 5674320.1 5696248.6 7012349.9 9426080.7 6356188.2 2013861.1 0 2785339.1 15368757.8 2761414.5 1444893.2 3280496.7 1741588.8 1786391.4 3730104.2 3508255.4 1737804.7 1756035.9 2632588.9 8474113.6 2755564.4 2381564.3 2511247 2345809.2 2580724.4 2116118 2737736 6454007.2 2030354.4 2422556.4 2028859.2 1911817.6 3016584 3270238.4 1800864.8 2976121.6 2151608.5 2015348.9 2867288.7 1498589 3530257.4 0 4253957.3 2247659.4 3215599.1 1486966.3 0 2355722 2980467.6 3332907.1 8084932.9 10605230.3 2990538.1 8228345.6 2988832.3 4148931 3129608.4 2428465.4 3341277.6 5222472.5 5565847 4491479.8 2680487.3 0 121103.3 1261671.7 4207093 2878549.6 2884725.2 1328151.3 3432803.5 8632428.7 1640892.2 2116739.6 1483979.6 4446491.3 3212936 6137058.5 3278511.1 3270665.4 3741177.2 4230538.9 470424.7 2685366.1 4996671.9 5870690.1 1820754.3 0 0 3098392.9 2832751.1 5068124 0 5426658.9 396965.1 5071278.6 4107.4 1238342.4 4111221.3 3394403.7 0 647.3545_42.9 C07367;C08683;C08691;C08875;C08884;C11810;C15852;C18772 Praziquantel;Falaconitine;Indaconitine;Musaroside;Sarmutogenin 3-O-beta-D-digitaloside;Vernadigin;Strophadogenin 3-O-beta-D-diginoside;Norajmaline;Angiotensin (1-5);Alloxydim 2M+Na;M+NH4;M+NH4;M+2ACN+H;M+2ACN+H;2M+Na;M+H-H2O;2M+H Multiple InChIKey=FSVJFNAIGNNGKK-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA 647.3545 42.9 4;4;4;4;4;4;4;4 647.4565_29.7 6625696.7 0 15941191.4 10341595.7 5650362.3 7976297.4 17695799 30121297.5 20799116 20320874.6 27484420.1 38127670 24072182.6 13836803.6 24061619.5 26804552.9 14341251.9 16311190.1 31242637.7 28190962.5 17465207.8 14896175.7 15697547.3 28262085.1 19364328.7 13324143.2 11112527.5 34387732 15997162.3 28172393.6 25977279.1 7272420.6 27432423.2 46916850.8 0 36826770.4 62258144.9 50430620.4 33185764.6 27509422.4 21313999.1 9779240.2 10542171.2 11846860.8 30366265 6481695.2 20263356.2 12790348.9 39468989.7 38090584.5 16719392.3 0 11034747.2 12392660.6 20223672.2 12599228.5 53768299.7 34933668.5 10287362.8 34446904.2 13932277.6 16573733.9 12606742.6 19392547 15222423.7 0 10296727.4 16226905.4 14794048.7 16673382.5 25545723.9 21740750.3 17021138.5 21438303.9 13260864.5 20434072.6 17717330.6 16695825.4 24380336.9 15946112.2 19657514 12108854.4 0 11612974.6 19633616.4 18383545.5 31689741.3 23033459 20475741.5 30775768.1 11657473.4 33003277.9 44828752 16314787.6 23658537.4 29014603.4 55863329.8 31352703.9 23227408.6 16683898.5 6425122.1 12270371.3 12836666.5 10193100.1 15666974.5 36486466.3 6453112.6 20716816.5 22323962.2 13281815.7 10892796.9 30124900.2 19911850 14183031.8 21327231.3 15806649.7 19466044.2 24424190.6 20067614.3 27318006.7 17169592.6 37851313.8 13033792.5 19055796.9 10389645 39626784.4 0 15493539.1 30304956.1 30881760 31227989.9 58094165 11125269 32863453.5 41182855.7 52589352.1 20622957.1 0 32116474.9 32768891.8 18847226.9 21725550.4 32283526.1 29683821.6 8596290.6 19985230.6 6329317.7 6099053.3 6469599 7628210.2 9655952.7 40803938.8 54603541.5 25468327.2 0 29613688.6 43965957 49716267.2 49731113.3 24776082.3 20262136.2 19480336.4 33058236 56042951.3 21480077.8 0 27719417.2 14751732.3 30414604.7 19392906.8 19435651.5 30522464.8 28319936.5 13346330.4 52903037.8 19728769.9 25504219.3 19373582.1 20234875.5 16084058.9 26165521.3 24619624.9 39713143.1 29621419.3 21997227.1 32773574.6 13961530.4 38248400.3 18473829.6 38679059 18165413.9 32437187.5 51242680.9 30417282.2 20489928.1 11344818.7 0 0 20219907.1 14586459.9 17130671.3 10053796.8 14231978.6 7883818.9 9542175.5 15573321.7 13062078.7 24199818.2 13139739.7 63609712.6 23278660.4 17468910.5 7772271.3 11409319.4 20332508.5 21204338.2 15920997.2 19103758.4 25517940.6 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1828612.5 797113.2 0 3405423.9 0 1893967 0 740358.1 0 0 0 0 0 0 1079087.1 0 0 1529216.1 1534526.6 0 0 923976.5 0 1034830 0 0 1317027.4 0 0 0 0 0 0 0 0 0 871493.9 0 0 1628736.6 0 0 0 2796452.6 938523.6 1073159.9 0 0 728623.8 0 0 0 0 0 785728.7 0 0 0 0 0 2226488 0 1011318.4 961866.9 0 0 2060029.4 0 0 0 5849674.6 4096670.7 0 2056419 0 0 0 0 0 3299835.9 0 0 0 1190348 0 1227708.3 0 1291191 2955630.1 0 0 0 0 0 3245484.3 2143199.6 3161036.4 0 0 0 0 0 0 0 0 4334669.4 0 0 0 468730.1 304141.9 2025672.9 0 0 1580473.8 0 794783 0 0 1533884.3 0 0 707499.9 0 0 0 0 0 0 0 3766722.2 0 0 0 0 0 0 0 0 0 0 0 0 509471.1 0 1391498.7 0 1071261.4 0 0 6741478.4 0 0 0 0 0 1730495.3 0 1344700.9 0 0 0 1774958.9 0 0 1456530.8 0 0 1235024.6 0 0 1523544 0 2002951.6 0 0 648.7275_58 - - - - - 648.7275 58 4 648.891_65.4 15364602.4 11346693.5 13974855.9 14257325.3 12433833.9 8353390.1 12001478.6 14585121.1 11065928.9 10451861.7 11314864.1 11811440.9 9478323.3 10661272.4 17364454.4 12421161.9 9548050.7 9534893.7 11872583.9 11637879.1 10175416.4 12030535.3 9836759.5 12659986 12759216.9 14615462.4 14134555.4 17146663.3 10089289.5 8373402.5 10295947.8 8055644 10362175.4 11480155.8 9925215 11714172.1 11796443.3 9894876.4 11870449.8 10981949.4 10999645.2 11313194.3 9093043.6 8772243.5 9975599.8 13200932 8086096.8 8906350.9 14834733.1 13794683.6 9528544 8202046.3 10818645.5 12734671 9515117.2 9083650.3 10425071.9 10646348.7 8947688.8 10789970.2 9421983.7 8314214.3 11451831.7 10806973.4 10321803.8 9489110.6 7854333.8 10248242.9 9231994.3 10680205.1 10831196.4 11313344 13871463.8 10931973.9 15975150.8 16628465.9 12977736.2 12530045.8 12691735.6 12215025.8 11586326 10869576.6 15731893.8 12681374.7 9120580.5 12614610.6 14537012 10741749.8 12191424.1 12892269.5 12639436.6 9055279 12663012.6 9960512.6 12202910.9 13704540.5 14316869 15769932.1 16469767.5 15005388.5 13854935.2 17230547.7 17534333.9 17627777.5 14763765.9 15442469.3 12740352 13272779.9 10627312.3 10088869.3 11994689.3 10199397.4 10964779.5 10104524.9 9275490.5 11004270.9 10622437.6 11511923.4 12729611.8 10570834.4 11905059.8 10609564.6 9321357.8 12392917.3 10945283.5 10995017.2 8053719.4 10506121 10302039.8 11816638.8 12452973.3 10450978.7 10540584.3 10815737 9865553.6 12200129.5 11462612.4 4670259 10620501.3 9912900.8 10218116.2 11110010.3 10137821.6 10843101 11929159 10359258.9 12332572.7 12267383.3 9790697.8 7253416.7 12923461.6 9035459.7 11347067.1 13423950.2 8625566.3 13399601.3 11077454.8 11148335.3 9258674.3 9907447.3 10503711.2 9971954.9 7420269.9 10481647.7 11039034.4 11525638.8 9491044.5 14303439 14432774.5 9983007 10854254 11178314.4 14155595.5 14008603.5 10396753.6 10587360.8 10363032.1 12229067.7 13776288.8 10729004.3 11530587.9 14402390.2 10579087 9549508.3 12540583.3 12173254.6 16697692.5 13452305.2 14769604 9716339.7 10966691 12993063.2 12884121.2 11103096.9 13678742.4 13427493.5 14286692.4 7347463 8222176.5 7619192 9662023.4 10117239.5 9027050.2 8788604.1 9531349.1 10846283.2 8990810.1 10400151.6 11783237.6 10603108.2 11427760.2 10676321 11436532.8 10889393.4 11391693.4 11319881.4 11391430 11054423.6 9136661.9 11971704.7 11796494.8 13060944.9 14517322.1 11536321 13578186.9 12142086.4 13978210.2 13515341.5 12333116.9 13176400 13469845.8 13034950.5 11959932 12626183.6 5032389.2 12572429.7 11348185.5 14267035.7 15713979.3 11579378.4 13393413.2 13849843 15537493.4 17664791.2 14027636.9 9297833.4 12694860.6 648.891_65.4 - - - - - 648.891 65.4 4 649.2504_29.5 5105399.6 0 0 0 0 0 0 0 0 0 2451929.6 0 0 0 2244531.8 0 0 1996948.2 2541636.9 0 2727196.1 0 1914445.3 2310280.9 0 0 0 5513776.8 0 1996258.1 1107671.9 0 3008038.7 81376.3 8520341.3 1844109.7 4031820.4 0 1698017.5 335799.9 480484.6 2497815.1 8560181.9 628264.8 2576207.4 0 0 0 0 0 0 0 0 0 0 0 0 445750.6 0 0 0 2455385 0 0 0 7741816.1 0 4351971.8 137841 0 1873716.3 4276852.8 1580896.4 2088928.8 2811476.3 0 0 2377777.6 799243.7 0 5593375.7 0 3057532.8 0 3211129.5 1327563 1404866.7 0 0 2852520.6 1367501.1 4251462.7 2113757.3 1150900.1 0 1300937.9 2415037.6 0 0 0 1115102.6 0 0 1562628.1 0 0 6164909.3 1000047.5 0 1373587.8 4298110 0 5804614.9 1365947.7 2381963.2 2778428.7 5243660.4 4822706.6 1699387.5 6724660.2 4597036.9 9035402.8 533129.5 0 1086231.7 0 0 0 1445495.1 1198728.6 208424.9 7661836.3 3817242.4 0 288254 5968162.3 4061059.4 0 0 0 663194.2 4338006.4 3911933.1 752639.6 1981071.8 1080788 0 973237.8 3228684.3 1738010.3 0 0 4105245.2 4846136.4 0 0 0 1732881.9 4715704.7 0 2525175 0 2203948.4 853848 7701761.9 7072044.1 0 0 4399419.3 2593841.1 0 0 2800389.9 0 0 11793432.4 1843931.6 1183732 1904100.3 1544384.8 2534665.7 3704848.8 0 8179908.9 2399559 0 2635385.3 0 3889962.7 2289987.7 0 0 0 1598777.4 1451362.1 1725058 4484226 4188228.2 0 3420737.7 0 0 2543467.5 0 1062985.1 4540699.6 0 1741483.5 3171968.5 0 0 0 863647.7 1666731.6 0 384230.3 3052218.2 4136758.8 1364506.6 1724482.9 0 0 0 1521833.8 0 0 8343429.2 0 920928.8 2789954.6 5463568.6 9414451.4 1959428.3 1347341.5 0 0 0 2351760.9 3036329.4 2031911.8 1179479.7 2876614.6 796762.7 0 0 1502984.7 0 649.2504_29.5 C02717;C08513;C11017;C16984 N-Feruloyltyramine;trans-N-Feruloyltyramine;Acetylcaranine;Belamarine;Kresoxim-methyl;BAS 490 F;Laurolitsine 2M+Na;2M+Na;2M+Na;2M+Na Multiple InChIKey=NPNNKDMSXVRADT-WEVVVXLNSA-N;NA;NA;InChIKey=KYVJVURXKAZJRK-UHFFFAOYNA-N 649.2504 29.5 4;4;4;4 649.4371_40.6 0 0 0 0 6909817.4 0 0 0 0 0 5068438.4 0 4473542.7 0 2839627.1 0 2292022.9 4052844.4 0 0 6263751.5 0 0 0 0 0 0 0 0 0 3992967.3 0 0 6386815.6 3021539.1 0 6457666.6 3112268.1 0 0 0 0 6398258.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3028848.6 0 0 3796242.1 1575840.7 0 0 2577906.6 0 4355920.1 8010493.9 5565192.4 0 4289434.4 0 0 0 0 4896099.4 0 0 0 0 0 2411563.2 6278852.3 0 0 0 0 0 3392872.7 2962104.4 0 0 0 3367747.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6221926.1 0 0 2731111.4 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 7489670.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5695639.9 0 0 0 0 0 0 0 0 6836101 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7782922.7 0 0 0 0 0 0 0 0 0 3471611.5 0 0 0 6165250.8 0 0 2569506.7 0 0 2074900.1 7318844.1 0 5146319.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 649.4371_40.6 - - - - - 649.4371 40.6 4 649.4646_29.6 0 0 9079079.8 0 8961193.1 3745147.8 5232833.7 6465468.4 10653009.1 5115135.8 4649526.1 7272158.7 6869138.2 2755855.3 9883203.7 6072823.1 2249941.4 5018424.1 11031215.2 2771473.1 6548023.7 5532743.5 5937120.3 5341900.8 6125770.4 2512434.8 12259644.1 10345071.8 9035792.8 3592338.5 5196136.2 1637098.1 5233728.2 13097763.3 0 7575688 15630187.8 7474829.3 9160488.6 9979091.1 6634416 4102581.9 4125970.6 5815125.5 6743169.8 1904086.9 6034908.9 11257845.8 8325243 11566023.8 2913038.5 0 0 0 6366600 4063733.4 7233833.1 7887727.7 0 5018065.1 4047924.8 0 0 5282202.6 3346565.8 0 2588055.4 10947468.1 0 2774805.1 6003021.1 6970339.4 8312201.4 6280224.7 0 0 17058638.5 8705585.6 6897439.6 2726961.9 4898719.4 2900161.8 0 0 8353448.1 3051432.8 7361971 4284007.1 4118180 7191575.7 0 7249661.8 8421535.3 4206632.6 6941868.6 8347642.2 12240055.3 6681300.1 0 3280094.1 0 2589111.9 0 3196421.5 5522487.6 9140845.1 1545672.9 4726306.1 5146749.2 6068498.1 5369723.5 5932214.5 4083676.8 2692096.1 9017512.6 3101396.4 4472518 2753717.9 4353498.4 6384300.7 4629826.9 10753700.2 4005477.4 3645184.8 1975227.3 11815949.8 0 3348222.2 9649484.6 8619140.9 7391465.4 13541868.2 3945093.3 7819073.1 10669697 11977321.8 11210180.4 0 8156123 9143611.5 5926696.5 5629801.3 8420139.1 10518339.7 4645768.3 7059481.1 0 0 0 0 1513942.5 11164890.8 12854186 8868571.1 0 11458489 11193290.8 12036695.1 12359846.7 6595364.5 5160190.4 5975402.2 6338846.2 15139396.5 6381950.1 0 7879937.6 4015292.1 5730030.4 5071696.4 4913270.2 8244704.1 7730371.7 0 16398619.8 6724989.9 5997467.1 5968166.9 7398371.6 5642105.2 7081458.1 7747674.6 12322431.5 5499995.1 8322577.2 9067565.4 6014813.7 12416506.3 5302197.6 7581845.1 7773762.2 7317727.8 15705219.7 9725434 7592012.5 3620710 0 0 6478908.9 4037950.8 4433846.6 2657242.9 5177607.7 0 3739147.6 5328295.6 5610415.2 9898002.4 4255727.2 16184013 8204927.3 0 2578113.5 3155187.7 9775539.7 5997681.4 4914134.9 8642361.3 7680871.2 8022206.2 3942292.7 5803508.2 2866412.5 3741318.5 5165812.3 7298734.6 6542004.7 7705454 13068452.7 7005470.3 8356597.5 7360880.6 7207680.6 13387806.6 0 10033402.6 8583960.1 4072991.1 15445187.9 6957995.3 8216687.9 3305192.8 8149097.1 9357092.3 6684529.7 12414383 13305534.9 649.4646_29.6 C15495 Decylubiquinol;6-Decylubiquinol;2-Decyl-56-dimethoxy-3-methyl-14-benzenediol 2M+H Unique NA 649.4646 29.6 4 649.6322_30.1 1375575.8 0 0 0 430465.7 0 1001242.6 1608633 1110059 0 443701.5 0 1793672.3 0 855537.7 1763659.2 729483.3 0 0 779106.3 1127477.7 0 882222.9 956745.5 0 0 0 1075457.7 0 0 1368760.9 0 1050583.9 0 0 1401966.8 1314806.6 1448175.5 1251425.1 2768339 1219915.8 0 585392.1 1325428.9 148877.1 0 1132312.5 0 0 645480 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385322.5 0 0 0 575988.6 0 0 1136871.1 1592934.3 0 0 0 0 0 1541063.7 0 0 0 0 0 0 602400.8 1721856.5 0 0 1134158.5 0 1090436.6 0 0 0 1406982.3 0 0 0 0 0 0 0 0 890690.8 0 0 454082.4 1275276.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1124133.3 0 0 1455087.7 509487.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1152713.7 0 0 739258.1 0 0 0 0 0 0 705444.8 725234.1 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 1869096.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 463955.8 0 1019526.6 0 0 0 0 868707 0 670169 1407670.7 1203022.2 0 1124290.8 0 0 0 0 0 0 741858.3 1584053.9 0 2484457.1 0 857402.6 1035431.8 0 0 514720.9 0 1704172.1 0 0 0 0 0 0 0 0 649.6322_30.1 - - - - - 649.6322 30.1 4 649.938_41.7 0 0 0 0 1944103.4 0 0 0 670374.5 1920556.1 0 0 9277220.7 434248.1 7301843.2 0 1767390.3 2604906.2 0 0 352597.7 0 0 3371658.8 0 0 0 0 102577.2 0 624236.9 57401.6 1233552.9 836412 0 0 2466238.7 0 0 0 0 0 1947619.5 0 0 73605.1 0 0 0 0 0 0 0 0 0 0 3692183.2 0 801187.6 13441220.9 0 693478.4 0 556106.1 0 1042007.1 2212295.3 566197.1 1504921.1 1465848.3 0 907521.7 0 0 0 0 1377847.2 0 0 0 0 886917.2 0 1258788.4 0 0 0 0 0 881199.4 0 0 0 0 1246755.5 0 0 0 0 0 0 0 0 0 0 0 2309352.9 0 175187.9 378345.7 6495210 0 0 0 0 0 925244.3 440397.1 0 0 0 0 569125.1 0 0 473139.8 724987.3 0 0 0 0 0 9511049.1 0 0 0 2539200.7 0 0 595502.8 0 0 0 0 632934.2 286343 0 0 0 0 0 0 0 0 0 1839101.1 0 102571.6 0 469668 0 6662462.9 0 882852.2 0 0 467760.6 1427372.8 0 0 0 0 0 0 0 0 136434.4 0 0 0 0 0 0 0 4550285.3 0 0 0 0 0 0 0 6593237.2 0 0 7445522.2 0 0 0 0 0 0 0 6472788.7 0 0 594459.7 0 0 709558.5 0 0 6367680.8 0 0 0 0 708510.6 0 0 0 394491 0 0 1366445.9 0 0 469161.9 742832.5 0 609062.8 0 0 904994.5 0 0 0 2034928.8 921915.6 1917397.3 11069871.6 0 0 0 0 0 0 649.938_41.7 - - - - - 649.938 41.7 4 650.254_29.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 941722.5 0 0 0 0 0 0 0 0 1367549.3 0 0 0 0 1235092.8 0 0 0 1438836.2 0 0 0 0 0 2475945.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3297165.7 1325172.4 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 1725017.8 2312655 0 0 0 2173931.7 1988552.6 1765403 0 0 0 1989807.6 1567836 0 0 1005585.3 2074654.2 0 0 0 0 0 0 281062.9 0 0 1819967.7 0 0 0 2053981.9 1321284.6 0 0 0 6047708.8 1224827.7 1012362.1 0 0 0 0 0 12428035.9 0 0 0 708567.4 2837196.5 0 0 0 0 2822296.1 0 0 0 0 0 2298163.9 1500916.6 0 0 1048373.1 0 0 0 559648.4 0 0 9481992.6 0 0 0 0 249875.9 3962219.8 0 2034788.3 0 0 0 0 0 0 0 0 0 0 0 739465 0 0 0 0 0 0 0 0 0 2513287.5 0 0 0 0 0 0 0 0 0 0 0 1029530.6 0 0 0 0 0 0 0 0 1864138.2 0 0 0 482069.8 1771326.6 0 0 0 0 0 0 5661141.8 0 0 0 0 0 0 0 0 650.254_29.5 C11900;C18469 Baccatin III;Imicyafos M+ACN+Na;2M+ACN+H Multiple NA;NA 650.254 29.5 4;4 650.4405_38.1 4300404.5 5618247.5 2985529.2 4343785.8 4994990.5 3785189.1 6910895.2 5562985.4 1134201.8 0 15276002.2 0 2237092.7 2303483.8 0 0 3705840.7 2954437.8 2395389.5 0 2241202.3 1546738.3 0 4391819 0 0 0 14328050.8 66419.6 14362628.4 0 624565.2 6092893.2 0 0 8105026.7 6294883.3 1435211.2 0 0 8591412.8 2780194.7 3766506.5 6142795.2 4347052.6 5188683 0 0 0 2148552.7 0 0 0 1693844.3 895197.1 0 0 0 5304109.2 0 0 3967050.1 0 352396.6 0 1848242.3 0 819537.6 5746644.8 0 9780623.1 0 3427130.6 0 1919612.9 3621909.2 2698661.7 3441922 8909355.9 3381262.5 4942643.4 0 0 4765896.1 2267951 3372125.2 6099308.4 0 1967335.6 4014202.5 0 6822700.6 7939604.9 2637585.3 4549935.1 0 5052187.6 3620583.9 5812129.9 17973027.6 2901813.9 17554947 4460012 3546565.7 4861415.4 1380029.6 2900246.5 1300939.6 0 0 1443998.4 0 5521961.9 0 4672328.2 2266306.4 836907.5 4487570.6 0 0 0 6875197.9 501805.8 0 0 0 3359507.1 3905177.3 6603603.1 9016840.7 4145142.4 8198026 4185221 6171691 7504488.7 10722612.7 1580300.6 10848736.3 4500692.4 4077259.1 3467073 2264037.4 1877490.2 0 0 0 3841590.2 5693785.8 4153724.2 0 0 6553532.9 17492801.7 0 0 8702272 0 0 13834186 0 4753684.2 0 3823692.8 0 3343496.5 2428920.3 0 0 6626354.1 0 0 0 0 0 0 3858091.2 5566245.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4685927.1 0 0 3122046.8 4200380 4121260.7 0 0 0 0 0 0 0 0 1012395.3 0 7275539.7 6275416.2 0 0 7451396.3 9699792.8 9676770.7 8201143.3 1123407.8 0 0 2959402.1 0 0 6973648.1 2943170 0 2546390.7 0 1759912.8 0 0 0 0 0 0 0 0 0 5660905.8 0 0 0 0 0 2628864.8 2450768.6 0 650.4405_38.1 C05139;C05291;C05294;C12001;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;5-O-beta-D-Mycaminosyltylactone;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 2M+ACN+H;2M+ACN+H;2M+ACN+H;M+2ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H Multiple InChIKey=QQIVKFZWLZJXJT-DNKQKWOHSA-N;InChIKey=BQOIJSIMMIDHMO-XRJYYLNASA-N;InChIKey=YLTCTXBDDHSLCS-HRCCTRRKSA-N;NA;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 650.4405 38.1 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 650.5354_27 3943679.5 11494475.5 10671139.5 9879394.7 3165996.6 1209301.9 0 2375978.5 2289298.3 10117069.4 9075228.4 0 2989476.2 0 908204.8 2961974.8 2593243.6 0 7978266.3 4478206.2 1831420.3 0 2025137.4 18695300.9 3277241.3 7929406.1 9472359.4 2881666.7 0 9332342.7 1565278.7 2956688.9 19058849.5 1443698.2 0 13586634.9 13068609.7 944156.5 0 2582944 1254134 0 914962.4 1860465.8 8258150.9 1498604.1 3288886.6 879015.7 8073270.4 12986277.5 15665701.7 9039208.3 9094740.3 20092410.4 3297153.7 0 3930470.1 3371603.7 0 0 1172180.5 9171860.2 0 1709696.7 0 2579324.9 2260760.5 2681909.5 0 0 8109520.5 3210928.3 0 1558271.6 16534288.7 22091307.3 0 2170589.6 3153442.9 0 5476995.7 0 0 1519563.9 2413987.9 2919655.1 7864511.7 2363520.1 2201762.5 2223970.6 0 5998255.1 0 3417350.1 1209383.2 3523994.2 4553612.1 9894524.6 11979995.4 9652901.2 15962616.5 13549155.8 15215751.3 0 3734984.3 3476017.3 0 601187.2 5506313.3 983504.4 1948940.5 0 3343265.5 1184514.6 11444230.1 3199197.9 14607013.2 13209115.9 0 2782781.5 2431730.4 12174175 1548096.8 13845773.7 5621602.9 2659634.3 0 8942719.4 8403355.9 2392972.2 1889462 4661540.7 3317484.7 0 0 5021846.1 767880 0 1053970.2 4365008.3 1894585.4 5016064.3 2037712.7 4914382.4 971468.2 883126.6 0 0 10375288 10940129.5 0 17203394.4 0 3277943.3 5525175.1 0 0 0 0 0 0 0 9993259.6 0 6118127.4 0 0 0 2069754.7 6305192.2 0 0 0 8769437.7 17229753.5 6431980.5 10386191.6 0 4253958 0 0 0 1663412 0 967134.6 0 3192897.8 0 0 2099129.9 0 0 0 2351970.1 3993820.7 0 0 0 12626037.1 9477523.4 9392434.3 7975677.3 2635641.4 3640239.9 2737451 1669396.9 3042345.1 2860097.4 0 4085912.3 2144247.1 0 0 0 2860461.3 1749053.4 0 3405482.4 0 0 3423942.5 2548045.9 23848008.3 19859760.8 3895050.9 3913914.4 8056101.7 2819012.5 0 0 3846159.3 0 0 0 0 3337707.2 0 3627331.6 7000649.5 3647138.4 0 2760798.2 0 11031941.2 11202751.2 15034082.6 3212401.5 650.5354_27 - - - - - 650.5354 27 4 650.8505_64.6 1537176.6 4810078.3 2886220.1 2743921.5 456499.6 173419.3 2863029.8 269468.2 1916901.1 476034.4 1682819.8 825077.9 985627.6 223414.8 3889499.1 404489.4 360623.3 954366.9 428011.1 436902.1 1228148.5 1036486.5 338531.6 2381546.3 1426985.4 2819545.9 3973300.8 1087060.6 362211.5 692768.4 352201 1323237.8 433331.4 433678 317503.2 2028196.6 402890.9 451675.4 874299.9 386208 389876.2 289174 328718.2 290494.3 546836.5 351969.4 300638 265536.9 3107444.5 3362614.1 4929450.4 5570892.3 3996094.8 3794592.7 690599.2 285152.1 532357.9 1848626.4 772622.1 521360.5 502601 476262.1 647821.8 1105181 634452.1 527756.6 429920.6 927087.4 438226.9 593486.4 385648.9 988693.9 578609.5 412278.2 3321649.8 3129535.2 286505 1141685.1 602143.2 596790.9 501766.7 443284.7 905989 785597.7 494798 1610815 1375608.5 432376.4 439352.3 877169.6 396486.8 351387 1218391.4 444135.4 1193282.1 486728.6 867110.7 2721182 3357349.1 5100568.5 4168703 3639833.9 3322950.7 341999.9 569230 1279800.5 572920.1 1030620.7 388727.7 1201183.4 1105948.1 627174.5 622181.8 641772.1 484736.1 646242.7 551250.2 475715.3 761231.9 419784.6 869230.3 728394.1 1360098 4879965.9 630044.5 528425 938131.5 799729 1229766.6 699540 515133 1109803.1 906909.2 1043686.3 553999.3 571604 506959.2 1001803.1 501925.9 544843.4 596584.6 1224071 621564.6 399301.2 1653915.7 771864.2 3203009.4 3877589.2 6349733.4 4079862.6 3346756.3 1744317.1 2996251.2 353045.9 1240925.8 326307.5 550119.9 393868.9 1054211.8 377513.9 1822902.5 1665388.2 262565.2 589728.2 1649753.5 711813.9 405126.1 722893.5 366965.9 559800.9 501183.9 325504.8 851993.5 5674255.1 2299883.9 376135.9 634142.3 2572297.4 548063.3 407972.5 1377937.4 606671.2 5318161.3 452870.1 759038.4 491110.9 538243.3 712941.3 1104277 567970.4 713497 631060.1 621589.6 517600.2 602042.1 1814452.5 2772535.7 1816356.6 4339436.5 4850781.6 2817793.6 2487142.3 2611100.6 711516.1 606785.6 338541.2 739646.5 487519.3 3214886.1 554822.6 707704.9 456221.3 1250123.3 707519.2 440022.7 358980.4 683723.2 646646.3 536513.6 810714.6 584797.5 540534 2968634.6 2876265.2 1433639 472438.1 686077.5 502798.6 502249.8 1997570.1 325816.7 1416344.7 404405.9 607729.3 592742.9 625751.3 603311.2 657257.5 412271.7 358806.1 821179.2 302651.5 417034.6 5855932.8 3072900.3 4073474.7 725399 650.8505_64.6 - - - - - 650.8505 64.6 4 651.2295_77.9 1008383.3 562714.2 905170 532444.6 830246 794727.7 806289.6 783643.7 853640.1 0 1652130 1138545.8 789002.2 2030601.6 2076295.1 1182107.5 705316.8 1405416.3 707284.9 1781224.3 1588090.8 1393743.6 1723736.1 752243.7 1164241.6 645733.8 420298.2 698838.6 759526.3 586851.7 756502.2 739171.2 1275243.6 781296.8 973866 722179.1 796385.4 840437.4 771149.2 908515.4 1624489.4 749663.5 778384.9 727626.2 1326035.7 1524776.5 764503.2 1181355.4 584433.2 795040.4 606472.6 752364.2 682830.8 1470503.7 1492016.2 1374278.5 857339.5 797872.7 771206.9 710098.8 1221965.7 719540 754623.2 839177.5 939263.4 1065476.5 774459.5 842760.3 824385.8 1689601.5 621616.4 1594895 831969 1342550 585219.4 762205.2 2423097.8 953202.9 944652.5 798061.8 728645.8 1865635.3 1401059.2 802536.4 763037 726492.3 791998.4 786163.8 861836.1 712583 2034911.5 748699.9 1143706.6 935046.8 720994.5 836643 848953.8 658061.4 473713.4 586398.6 474254.6 685743 988981.5 2141358.4 895761.2 883783.1 2094028.2 1062708.7 1746046.7 1156676.1 890034.8 858650.3 1111011.5 893309.6 790396.1 775993.9 728317.6 879356 755616.3 794180.1 766117.2 857902.9 940784.8 379184.9 1241656.1 719228.7 2292988.9 760907.5 741114.2 779779.6 913078.5 838981.6 1035066.8 906950.3 834472.5 782590.3 1788534.6 0 732013.5 836441.5 854269.3 816673.3 749750.8 790713.2 898067.6 966080 1060848.6 590730.7 1084293 218585.7 1320782.3 250729.4 813640.9 644806.6 1092020.8 680358 1443878.8 744175.3 699226.9 856649.4 836684.4 954880.3 682671.2 890290.5 837482.7 1490357.3 863727.6 878684.9 903211.6 1092549.7 981679.9 1229815.6 2061358.9 508634.2 117556.8 1746285.7 1022298.6 1253850.7 958836.2 959555 995037.6 1142049.5 1027462.3 2101153.5 824980.5 1093173.6 931742.7 940089.3 860557.2 863918.4 951276.8 930696.1 1351453.1 827110.8 1042302.7 1011885.4 568836.8 534922.1 590483.5 822861 820408.4 254460.9 2357914.8 993073.3 1664911.5 1217076.9 955832.1 1091916.9 1159599.8 781636.9 960489.8 924985.9 843864.5 977329.7 920914.4 1138362.4 1112733.3 1104030 1095898.7 1127942.8 986434.4 1251570.5 621992.2 192302.3 1813451.8 862035.5 1004040.2 964208.3 844969.1 854330.9 1043835.2 710344 924279.5 830837.4 637921.2 944779.3 914839.2 1055758.2 918991.2 959416.2 852036.3 911535.2 1081860.8 843767.6 385556.2 151243.6 976772.9 651.2295_77.9 C11376 SN38 glucuronide;SN-38G M+2ACN+H Unique InChIKey=SSJQVDUAKDRWTA-JTSGPLRDNA-N 651.2295 77.9 4 651.3223_26.9 4656027.6 0 0 0 7480735.7 3822839 3370836.4 7847625.9 6509017.7 4271295.7 3346101.8 4986783.9 3307162.8 6351192.9 5609935 3885705.8 5786173.8 5463704 0 4798570.5 23785345.4 4751235.6 5202654.4 4004338.6 16020909.2 0 0 6173041.4 0 5897705.7 6773088 3135217.2 0 1961780.1 5050989.7 2586270.1 4940225.3 5365899.3 2948883.6 6425003.3 7777095.7 4677758.9 4115397.6 11784556.9 10159183.2 13582286.3 9380243.4 9739197.3 0 0 4221597.3 0 0 0 6192993.4 4498451.8 5041402.8 4857155.4 5302656.1 5353314.9 6938057.4 6775721.4 6056588.4 6686691.1 7015096.4 7322800.4 4871317.5 6104438.1 5956301.7 10475853.8 6782781.8 7795672.8 4541014.2 4682866.4 0 0 32093514.4 3295237.9 6861639.6 6361709.3 7111914.1 6458615.7 8027017.4 7031270.6 4365891.1 5435755 5796540.8 4774972.8 8287496.6 4791884.5 6671795.4 5936726.8 6198556.5 5313560.8 4443065 5561830.2 4034354.8 0 0 0 0 0 0 2419176.5 3597141 7612155.7 4309708.4 8367121.5 6142424.1 10045718.3 6221557.7 6578938.8 9020728 6431116.7 3409308.6 5124528.4 1156380.9 4687000.5 4671875.4 2026153.1 8342324.4 1921139 5619936.8 0 4578046.5 2224714.7 10292452.7 8867596.2 3403979.7 5372192.5 5515500.1 2539291.5 5545574.3 14825369.5 9469301.4 3521371.6 3888086.5 0 11044210.3 11889350.2 12210644.9 5172910.1 8716342.5 18804556.3 4445487.4 2625881.3 0 0 0 0 0 0 0 3401871.2 7334055.6 3202934 5315252.2 18075596.2 5293494.2 5798860.8 6013445.4 4843573.9 5272111.2 7626468.7 4102953 8227051 5017486 5650975.8 4009926.9 5820930.6 5776509.9 5501450 5531243.1 0 0 3485056 6534385.5 6847899.9 3950771 7668231.6 6053793.4 8213676 5673231.7 7585765.4 12380342.3 7414867 7847251.1 6474146.7 27850346.2 5460694.4 3748753 6621504.9 5652468.5 4130939.3 0 5277986.8 0 0 0 0 0 0 3660596.3 6883774.6 10984608.4 7626370.4 9134120.2 9515495.1 5076704 0 13417263.1 6772197.1 4547812.8 11101597.8 2321152.6 6688122.1 1314248.9 5408614.2 3529502.7 15895213.8 8900866.4 3821054.9 0 0 8867034.3 3184061.2 7365391.9 5202726.1 7258267.1 7981830.4 8941740.5 2634469.7 6886885.7 7023790.3 0 3185342.8 4865496.5 6996976.3 3892003.6 4116110.8 7004051.2 614376.9 13299112.8 0 0 0 0 651.3223_26.9 C08673;C08696;C11236;C11362;C15842;C20070;C20599 14-Deacetylnudicauline;Lycaconitine;Niguldipine;Dexniguldipine;BQ 485;Perhydroazepino-N-carbonyl-L-Leu-D-Trp-D-Trp;Lipomycin;alpha-Lipomycin;Penitrem A;Pennigritrem M+H-H2O;M+H-H2O;M+ACN+H;M+Na;M+ACN+Na;M+NH4;M+NH4 Multiple NA;NA;NA;NA;NA;NA;NA 651.3223 26.9 4;4;4;4;4;4;4 651.5418_26.1 0 3159533.5 0 0 0 0 0 0 0 3878482.2 1697507.7 0 1749847.2 0 0 0 0 0 1795195.3 3283199.6 0 0 0 2876892.8 0 0 0 2067253.4 0 2158323.3 0 0 2955075.1 6597593.5 0 3439589.2 2237121 0 0 592686.9 0 0 0 0 2766116.9 0 0 0 18204713.9 0 3576048.9 3745116.9 0 0 0 0 0 0 0 0 0 1608865.8 0 0 0 0 0 1974385.3 0 0 2126384.7 5513403 3519264.4 0 0 16478784.7 0 0 0 0 1469876.6 0 0 0 0 0 0 0 0 0 0 1448508.1 0 0 0 0 0 0 0 0 2849698.8 0 0 0 0 5387080.5 0 0 2778995.3 0 0 0 0 0 2280483.4 581323.5 1155899.8 1138732.3 12314933.9 0 0 1777185.5 0 0 0 6517069.9 0 0 1520343.8 0 0 3333384.6 1273526.1 0 0 0 0 0 0 3784030.8 0 425906.4 590525.4 2352453.2 0 0 0 0 7089078.9 3754302.5 0 0 0 1083033.9 0 0 0 0 0 0 0 2232158.6 2287218.5 0 1374022.4 0 0 9667151 0 0 0 0 0 0 0 1775562.2 3944866.5 0 644731.1 0 0 0 0 0 0 0 487180.8 0 0 0 0 0 0 4245925.8 0 0 0 0 4147871.3 2103906.3 0 7255425.9 2291714.6 0 0 0 0 0 0 309333.1 0 0 0 0 0 0 0 0 0 0 0 12008738.1 0 0 0 0 1480543.6 0 0 0 1520245 0 8088498.7 0 0 0 0 2518942.4 1363144.3 2788507.2 0 0 0 11405661.2 0 2378904.2 0 651.5418_26.1 - - - - - 651.5418 26.1 4 651.9531_66.7 0 3262232.9 11077671.6 0 0 0 1525203.3 0 1641810.2 0 5219243.4 0 0 0 699430.9 0 0 0 3599437.8 0 0 0 743715.2 0 0 7614399.5 0 3256251.3 0 5921792.9 3691996.1 7214968.7 1105613.1 0 0 0 0 0 3667619.1 0 2494242.8 0 0 0 0 2209993.6 0 1533260.1 7817107.3 0 0 3155192.6 8037020 3028474.8 0 1831475.2 0 0 3045008.4 2542488 8005216.7 1887079.1 1834785.7 4838726.9 3814664.8 9491970.6 10830342.8 1268882.5 2335258 4987675 4278648.4 3346287.6 0 0 0 3201161.2 0 0 0 0 0 1802579.3 0 1402427.8 1668363.8 11940774.3 1248673.3 3351018.1 0 310518.2 980607.2 0 8446559.9 0 4213460.6 5485248.8 4005519.7 0 0 7195661 10987586 0 0 0 0 2242108.2 0 0 0 0 0 1563794.5 0 0 1861262.7 0 0 2544839 0 7536766.2 0 0 0 0 2547165.4 2407376.1 0 0 2456936.7 1993171.3 3455456.4 705503.6 0 0 9690106.2 762290.7 1426669.2 0 0 0 5131870.7 0 0 1252676.9 4311489.8 7186662.9 8909585.6 6552495.5 0 9438924.6 0 0 0 4783221.3 4749506.5 1029255 0 1943977.3 0 0 0 0 2893345 12334060.2 1460145.7 0 1128140.8 1948848.6 6435827.9 2887183.1 3209477.5 0 0 0 0 3254569 1787721.1 2522267.6 0 0 3111047.5 0 2203128.6 0 0 1799885.2 0 0 845908.8 2357404.4 0 3541520.2 2496646.2 10828102.3 0 1648524.4 0 0 6171476.1 10600020.1 0 0 2901522.8 6650089.8 3855123 5278364.7 2667549.6 2233869.6 3122742.6 0 0 0 0 8538612.4 0 0 1631720.3 0 0 0 2177851.5 1750082.6 2783406.6 0 0 0 2424003.9 3409930.1 3088932.1 0 0 1838916.2 1039914 2397808.9 0 0 0 7834680.6 0 980075.6 1722028.4 12574536.2 3216642.4 0 0 0 0 651.9531_66.7 - - - - - 651.9531 66.7 4 651.9659_49 0 3926798 2413417.7 2332435.7 0 0 3349757.1 0 0 0 1870304.9 0 1923943.1 0 2085974.1 1359857.6 0 1831393.4 0 0 0 3213261.7 0 1439697.2 1393818.4 0 1845360.1 1850525.7 0 12381542.1 2109855.9 1250212.1 0 3586524.4 0 0 1548689.9 0 2683448.9 0 0 871090.4 0 0 0 0 0 0 0 0 6860136.2 0 0 0 0 0 0 1535864.5 0 1907779.9 0 0 1998009.4 0 0 0 1536047.7 0 0 0 0 0 1038764.9 381685.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2388999.7 0 0 0 1829402.7 1472314.3 0 0 0 8140927.6 0 0 0 0 2856820.1 559420.8 0 0 6798642 837208.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1502244.3 0 0 0 0 0 1253007.2 0 0 3776928.5 0 801432.3 0 0 0 0 0 0 4058129.3 0 0 0 0 0 9536863.5 0 0 0 0 0 0 1148789.4 5122680.8 1058042.4 0 1310795.9 0 3940760.7 927690 0 0 866753.7 0 0 0 0 0 0 0 0 6128081.1 5974699.6 0 0 0 0 1648726.5 0 0 0 0 0 0 0 1090538.7 0 1243881.5 2385593.4 0 0 0 0 0 0 0 10619712.9 0 7055789.3 2014005.5 0 11015935.8 0 1144877.9 0 0 0 0 0 0 4576847.6 0 0 0 0 0 0 0 0 0 0 1259589.5 0 0 0 0 0 0 0 2978154.8 0 0 0 0 0 0 4205569.2 0 0 1166331.7 0 1503912.9 1301675.7 0 0 651.9659_49 C03614;C15959 Inosine 5-tetraphosphate;Thermobiszeaxanthin-13-13 M+ACN+Na;M+H+NH4 Multiple NA;NA 651.9659 49 4;4 652.3246_27.1 686669.6 0 0 0 2524225.7 13971881 0 3869934.4 0 0 0 0 1349189.2 2312630.8 4697013.8 4453447.1 3479146.7 545703.9 0 0 0 5889937.9 1209069.9 0 3116555.3 0 0 0 0 0 1244663.1 4811355.5 0 0 6897150.6 0 344454.9 0 1247426 0 9306055 356430.6 512693.2 1474110.2 1718014.2 1878298 1815975 1599832.2 0 0 0 0 0 0 2549588.6 1851746 2584055.3 2629890.9 1462211 3009862.1 2880344.2 1667658.3 1825611.8 1817900.7 1915318.4 2147555.3 1871841.6 2185323.7 7969604.8 3792637.1 3952957.9 3029962.2 2648977.3 0 0 0 20712083.1 2486195.6 2463690.9 2089341 2381859.5 3683029.9 3124533.8 2187216.7 1244452.5 2182585.3 2468694.5 1414491.3 2668287.6 0 2615872.5 1890058.8 2916360.6 1902493.3 0 1436472.9 0 0 0 0 0 0 0 0 0 0 2052066.8 3075070.8 619053.2 4209173.1 1674163.3 1616401.6 3089869.3 2670014.2 0 1238750.4 0 2823051.3 186381.2 622867.1 3296669.8 0 1335125.3 0 15265818.3 0 2795135.8 3299910.8 0 1713303.2 1581923 0 469414.2 4261835.5 4393580.8 5884053.7 475501.1 0 2064572.6 4120657.9 4173563.1 2020170.7 4278982.8 4844202.6 1629125.5 0 0 0 0 0 0 0 0 5247269.9 4645179.1 0 195029.5 11195266.9 1810036.9 1348105.6 0 3734649.5 0 2758812.6 689843.2 2115023.1 1007866 3491232.8 0 2904160.2 2246895.6 2004857.1 2546478.1 0 0 974394.8 1281948 3266309.4 0 4295421 1838903.9 2121968 1667165.2 433176.1 5535016.8 1831345.8 2601606 5623961.2 15228582.7 1726665.5 1797089.3 1988672.9 1723999 0 0 751901.2 0 0 0 0 0 0 0 1191401.2 1565841.7 0 0 2323993.9 1664913.6 0 3413325.9 613509.3 0 3345448.3 0 1338857.7 1336631.9 1003948 8808593.6 6309573.2 1397778.2 0 0 0 2389371.5 0 0 3528414.8 1463955.7 3164105.4 2238647.5 13193633.1 3367448.7 2694288.3 0 414141.4 0 5057069.6 484778.5 509814.7 1618639.8 0 6939239 0 0 0 0 652.3246_27.1 C06540 Rescinnamine M+NH4 Unique InChIKey=SZLZWPPUNLXJEA-QEGASFHISA-N 652.3246 27.1 4 652.4114_34 0 0 225714.4 1142213.6 0 0 0 0 0 0 3865194.5 0 0 0 0 0 0 0 0 0 2762286.8 0 0 0 0 416501.6 1539272.6 0 0 1637287 0 0 0 3248309 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1227163.6 1070044.1 889607.1 1234389 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1881033.4 0 0 0 2035838.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1066970.5 1320650.8 1209414.7 843089 879272.5 973773 981085.1 0 0 0 0 0 0 0 0 0 0 0 5165862.9 0 846103.3 0 491511.8 0 0 0 0 0 668878 0 0 0 1838975.6 0 0 0 0 0 0 1775938.1 0 0 0 0 0 0 840957.5 0 0 0 0 0 0 0 1579361.1 0 0 0 0 0 0 0 1601111 0 0 0 0 0 0 7631408.7 0 0 1979723.8 0 0 0 0 0 0 0 0 2274430.6 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 531074.7 0 1340042.9 0 0 2235360.4 0 0 0 3856126.7 0 0 0 0 0 0 0 0 0 0 0 0 448023.1 2138162.2 838391.7 0 652.4114_34 C01946 Oleandomycin;Amimycin;Landomycin;Matromycin;Romicil M+H-2H2O Unique NA 652.4114 34 4 652.5497_26.4 0 12115009 0 4463780.2 0 5571741 0 0 1711315.1 0 9501422.4 0 0 0 0 4565111.9 0 0 7803973.2 0 0 0 0 12995194.9 0 3975169.2 5788952.2 7459029.6 0 10659063.7 0 1666727 10652042.8 4293223.2 0 10037418.6 7913485.8 0 0 0 1712602.3 0 0 0 0 362705.9 0 0 1911760.4 0 23956893.6 9406605.1 0 13880897.1 0 0 0 0 0 2517221.8 0 6924862.6 0 1677770.8 0 0 2376754 0 0 0 10932998.4 0 0 0 0 0 0 0 0 0 9631898.2 0 0 0 0 2119444.2 0 0 2628752.2 0 0 5786470.1 0 0 0 2006625.2 0 0 0 21177876.9 19466312.2 0 0 0 0 0 0 0 0 0 0 0 0 0 9583327 0 7867186.6 10012836 0 0 0 10460617.2 0 0 0 0 0 0 5529618.3 0 0 4321660.6 0 0 6177109.8 1945209.6 0 0 0 0 1194659.5 0 0 241887.5 1352641.8 0 0 0 11740588.2 15174246.3 0 0 0 3870071.2 0 0 0 0 0 0 0 0 12047550.5 0 4846199.1 0 4769337 0 5387137.8 0 0 0 0 0 0 7498667.6 13345692.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344711.8 0 0 0 0 0 15299444.7 13149437.7 0 0 0 10292534.5 0 0 0 0 0 6374920.7 0 2412845.5 3444022.8 0 507870.3 0 0 0 0 0 0 0 0 0 3570020.9 0 10743271.1 0 0 0 8482347.2 0 0 0 0 0 1343936.8 1092956.1 10342462.9 0 0 0 0 0 0 17055289.6 0 652.5497_26.4 - - - - - 652.5497 26.4 4 652.7205_56 0 0 703686.2 0 2624648.8 7903325.2 2225735.5 0 0 0 3291610.4 0 203045.8 887612.3 4612945.4 0 785202 0 1026881.4 425177.1 0 0 0 934652.3 1455480.8 0 0 0 0 0 4020267.7 856209.9 495915.5 0 0 0 6528692 0 0 0 248511.5 34452.5 1351809.6 529748.2 0 0 0 1184075.6 1510718.6 1072719.5 1611303.9 1536510 0 0 0 0 0 2116450 0 0 0 0 0 0 0 0 1140781.2 0 0 0 0 0 0 0 0 0 0 3944228.8 0 0 0 0 0 0 480711.2 0 0 0 0 0 0 1854827 2416383.5 0 2792179.1 0 117538.8 0 0 931276.4 1530617.7 0 1242956 0 1886913 0 0 1203925.6 1795179.4 0 0 0 0 0 0 0 0 2732210.9 0 0 0 0 0 0 0 886301.2 0 0 0 0 0 0 0 0 10138651.1 0 0 0 0 0 0 1009393.7 0 1272871.5 0 0 0 0 2866383.8 2076091.5 0 848085.6 0 0 1410203.5 0 0 0 2304448.9 605924.2 343709.4 1196596.4 1125186.1 0 0 0 3099643 3404196.3 0 0 0 0 7443909.2 3008377.7 508664.1 0 0 0 0 1683128.5 0 0 0 0 0 0 0 213430.2 0 4384347.3 0 333993.3 0 0 0 0 930478.1 0 924452.4 0 0 0 0 0 0 0 0 0 0 1318602.2 0 0 0 0 0 0 0 0 0 0 0 1057334.8 0 0 0 0 0 0 0 0 0 0 0 0 0 919979.8 0 0 0 0 0 0 0 0 1402328.1 0 0 652.7205_56 - - - - - 652.7205 56 4 652.9166_60 4175011.7 0 3269473.8 3180911.4 2672809.1 0 2403418.7 3110285.9 547036.1 671618.9 1729601 1022759.2 502276.4 533492.3 1823645.1 3068524.2 0 1235290.1 1146249.2 1108873.3 375444.2 3116630.3 2486443.9 0 2600155.3 3184467.6 3438439.2 1842271 1866646.7 0 2026177.6 0 1602910.2 946350.6 3257012.7 699329.6 2576426.9 1369613.7 953785.9 2230106 0 522936.6 3047699.7 264261.9 0 3193688.9 649299.4 861731.2 4983150.4 3248456.5 0 4825571.2 3818703.4 5655435.2 814017.4 0 739077 1201283.5 0 0 0 0 889328.5 0 0 0 3655925.2 1090935.3 0 1081390 0 1373229.2 650787.4 582628.6 2312864.5 2710679.6 0 0 1226645.8 2046601.3 2105706.8 0 0 1460484.3 390765.5 1873824.7 1763774.4 497059.2 3882995.6 1453471 339654.4 2085303.5 2287690.7 0 1446212.7 2674326.6 1212821.7 2852447.6 3366175.5 0 2460994.5 4562180.4 5501999.5 0 0 763445.3 1831472.4 1357230.8 535544.3 0 0 1478712.7 1663828.1 0 0 950601.7 713094 0 747489.5 1288514.3 2267742.6 2328408.8 1525314.9 3718016.3 1025630 1762538.3 0 1927760.1 1758467.1 0 0 1013242.5 2638357.7 1081608.5 2101419.8 1574258.2 1232363.7 0 639330.7 0 0 640800.3 1558932.5 1460450.9 1460187 0 3623865.1 5498285.9 4196220.7 0 3916467.1 1125271.5 1330893.1 755434 0 369054.8 1710681.8 807665.8 1374087.1 722758.5 910752.4 3338606.8 1847652 1042032.1 802396.1 1260480.8 1125471.6 1690673.1 1066568.6 580722.7 1976358 1432289.2 732454.9 4889755.2 2068605.5 1425770.3 2257243.9 3702589.2 1906393.5 918394.8 2849488 1750131.2 474622.1 1808525.1 2145243.5 4255657.9 1563575.7 1663101.9 1655890.8 2382274.9 2595595.6 619269.4 2005507.9 1726166.9 751838 1240616.6 4047464.7 5869025.7 0 0 4591375.7 4008993 675175.9 0 702742.1 0 2697595.8 0 1136119.6 1842009.7 0 0 1430017 2417576.1 2163598.4 0 726414.8 0 1109698.3 585122.1 2005215.3 4584712.6 3554898.2 2799677.7 1814256.9 1826258.6 940204.3 0 653937.2 526216.4 0 4617212.8 1218495.3 584028.5 0 1009212.7 696627.3 0 2299952.1 1232006.9 0 0 1264981.7 3254072.7 3238282.9 0 1106546.9 652.9166_60 - - - - - 652.9166 60 4 652.9735_67.3 0 4561632.8 3983157.4 8703410 694106.5 4095300.3 2104428.2 2799365.6 25120.3 0 3425317.5 5736604.6 266843.2 190620.5 3137338.1 450183.4 3384330.3 7635472.2 0 2071332.5 252089 710867.9 5109174.6 232008 975086.7 0 0 0 2157876.8 1003681.9 2856555.5 2444962.8 7209710.2 0 405214.5 0 3814581.1 0 2703302.7 899051.8 0 1257438.4 2894775.2 3847566.9 0 1286691.3 922451.6 2053702.1 14906116.9 0 3070992.1 4761368.3 5706934.6 2195874.8 3492538.3 209703.5 0 776713.3 2176208.9 6140537.8 702759 1692879.4 1163342 9432656.4 3101514.8 20583.2 2921287.4 2973625.5 3510706.8 11554806.4 630103.5 595498.5 871570.2 193352.5 0 616568.3 0 1222853.4 2155161.1 2340418.3 3258307.7 1829738.5 4447758 12137259.8 0 4684073 0 0 3944113.6 0 2645476.3 2724812.8 4086131.7 1394626.6 0 3162149.4 1232419.7 0 0 3009000.6 3502114.7 0 0 2097968.6 4986344.8 351137.9 542413.7 1496301.7 1985993.6 1100742.5 3470545.1 2804901.6 1190906 6767532 1376262.8 0 0 547850 981985.2 5502402 4490067.7 1751365.9 1067196.5 0 367480.9 1237617.6 1750943.2 2213188.7 372434.8 1890419.9 3254504.7 2576887 1971298 1973140.9 3933583.5 0 8264838.1 0 662849.4 1127964.1 2784356.7 0 3706333.4 1239652.2 4907808.8 4438646.9 1983484 2380699.6 16742540.4 2148964.6 757148 0 1277070.8 0 0 0 2582522.6 1977471 1963238.8 0 0 1993144.8 0 0 0 426356.5 0 6456989.3 2415271.7 1329693.2 0 492278 11773345.4 0 0 4704789 0 9131798.7 0 333868.5 1457497.7 0 121046.9 3913356.9 4015714.2 5313701.9 0 0 4517952.3 1296930.1 916549.7 2275180.6 673247 4158042.6 0 6125730.5 3409025.1 0 3753018.9 1969351.5 2292980.7 0 3277436.3 2078685.6 1412345.5 896790.1 1135018.2 1368934.9 12517765.3 780455.9 1593536.7 2170872 5001628.1 1883906.6 11018692.9 2880522.7 0 6425154.1 0 905188.1 1443126.8 1882286.7 0 3420151.9 2424213.2 4051999.3 2103835.5 2091472.9 703275.7 1458120.5 892843.1 0 0 907615.1 0 1474289.5 0 882949.6 5456380.9 2957551 4682845.2 1931718.7 5037066.4 0 13118576.6 1876008.9 0 652.9735_67.3 - - - - - 652.9735 67.3 4 653.442_25.7 2761505.5 970086.1 0 0 2226978.7 0 1475560.5 2800966.6 2308281.3 2104603.1 3230974.2 1789500.7 2430553.2 1689574 2089346.6 2252252.6 2685036.5 3765238.1 828684.7 3303841.2 2178273.7 3032070.7 1633445.7 977369.5 3529275.3 0 0 2390058.2 1679870.4 4014835.6 3055581.4 2398071.7 0 3091677.4 2253386.7 2019758.8 1798632.8 2466707.3 2730723.1 2710575.7 2580864.8 2613191.9 2869842.3 4204871.6 4094466.7 3035407.4 2934403.5 2824772.1 0 0 1554887.4 2210376 0 0 2756978 2279536.8 3108509.9 1276593.3 2102166.1 1450667.2 2419021.3 1782173.7 2398328.1 2097129 3140015.2 2973760.8 2685230.6 3413980.7 2482129 3491964.3 2205855.7 2387973.5 1981413 2988313.9 0 0 2622070 1790801.8 2590041.2 4867972.8 1986517.5 4047750.3 2593664.8 2368838.8 1528483.9 2164190.5 2607278.5 2737045.4 1755722.8 2473983.8 2281945.2 1438697.9 2146225.8 1957683.5 2520010.1 3286684.5 1580627.7 0 0 4790831 0 0 0 2758425.5 3459127 2523460.6 3449417.4 3504933 1687854.7 2878686.2 1115168 1718426.5 2264239.2 3179871.8 2838381.3 3181342.9 627396.1 2212358 2376738.5 2497073.6 1681419.4 2722195.1 3017463.9 0 2707908.6 2532034.2 0 2698515 2813873.7 2798707.7 3276490 946276.5 3740283.5 2523699.5 3446509.8 2191466.5 2526001.9 0 1974582.2 3042137.7 1911019.8 2138784.1 3232955 2423921.5 2960650.5 1346632.4 0 0 0 985069 0 0 2165281 2938137.9 0 2482813.6 1974916.3 2498473.4 1351175.8 3784520.5 1858407.2 1701803.8 3984961.2 3384193.7 697518.9 2071134.8 2369130.1 2409510.6 0 1796092.2 2302683.6 2231690.6 1796171.9 0 0 3700749.9 1586028 3249824.9 2146109.3 3271704.2 2995165 2054250.1 2287936.7 1965759.3 4358071.3 2495926.1 2768054.1 2258181.8 3491363.7 2395273.2 2338229.1 2757568.9 1677342.6 3011924.3 3116653.8 2878433.6 0 0 0 1667773.8 0 0 2480709.8 2318680.5 2039345.5 3315455.4 3900057.7 3049250.6 1898534.4 1553934 5005752.5 1958042.6 2444375.9 3559228.9 3223295.6 2525561.1 2844285 2836679.7 2541583.2 3215799.9 2892078.3 1859313.2 0 0 2102859.9 1502596.3 3590748.5 2443133.7 2425639.9 2118557.9 2528798.8 3039918.7 2537817.3 2156722 0 2167780.4 1250602.1 3924234.6 2746794.3 2097424.2 3329632.3 1535681.8 2043062.9 0 0 0 1426937.6 653.442_25.7 C20624 Caldariellaquinone M+Na Unique NA 653.442 25.7 4 653.5543_26.5 0 5081091 0 34796044.1 0 4044007.1 0 0 0 0 4469998 0 0 0 0 0 0 0 4812334.5 0 0 0 0 5117382 0 0 0 0 0 4411201 0 0 5955129.9 0 0 5087193.9 5205249.1 0 3537369.2 0 0 0 0 0 0 0 0 0 0 0 6189216.4 4239393.2 0 0 0 0 0 0 0 0 3819391.6 3521924.5 0 0 0 0 0 0 0 0 6378743.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2367782.1 0 0 0 0 0 0 0 6397749.3 6403723.2 0 0 0 0 0 0 0 0 0 0 0 0 0 4741143.3 0 1368118.3 3716626 0 0 0 2910347.1 0 0 0 0 0 0 3310513.4 0 0 0 0 21659160 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5204811.4 0 0 0 1520334.7 0 0 0 0 0 0 0 0 6618575.7 0 1747844.1 0 0 0 0 0 0 0 0 0 0 3962723.3 8886999 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11844072.6 0 0 0 0 0 0 5557400.4 6041687 0 0 0 0 0 0 0 0 0 6164748.1 0 606336 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3288883.3 0 0 0 0 0 0 0 0 0 0 0 7237570.1 0 0 0 0 0 0 7173921.3 0 653.5543_26.5 - - - - - 653.5543 26.5 4 653.8744_68.3 0 0 0 2893952.7 2353477.5 0 0 2273928.7 0 0 0 4866900.7 1357417.9 324238.1 0 1180178.7 2539603.4 0 3199728.2 26526.7 134498.2 3097495.4 0 0 0 1042605.7 0 3054946.7 484328 0 0 0 0 655189.9 0 683614.9 1067302.9 3767208.8 250591.4 1466395.3 1251374.1 1348943.4 0 5442201.1 1147600.6 72183.6 1057353.1 54865.8 0 1228916.4 0 0 2524360 0 5080124.9 0 732823.6 0 308267.5 329980.3 0 0 288460.5 469342 420724.1 2627387.6 476584.2 1413960.9 2586030.8 1286364.5 2526157.1 734624.9 420718.1 853618.9 0 4415015.6 1116024.8 1207162.4 2497179.4 0 372475.8 558321 445551.5 498951.6 707972.7 287836.3 3664949.8 916445.5 975150.7 3307066.6 5733085.2 679596.5 262654.8 2318670.5 455166 852171.2 2040807.8 0 0 0 2570649.7 0 1418104.8 637806.7 4465048.5 555928.6 486091.3 1525469.8 950304.2 348010.4 2412319 1459722.4 493538.9 422909.5 896730.7 6425288.2 857540.9 686708.5 5969161 3702070.1 714256.5 933585.1 581205.2 296725 3874063 535822.9 1767662.7 1044955.9 949792.6 1261136.4 1023400.2 564343.2 2348960.4 1010632.2 541019.6 1112324.1 1297132.4 2332515.7 543958.1 648291.5 396645.8 802704.6 619139.2 1052920.6 3661909.6 600803.9 2917337.1 0 0 1282977.1 759888.4 1145053.5 0 753680.6 1962005.3 1195043.9 341509.6 556323.9 487485.6 1254918.6 713007.7 4598775.6 556945.1 703888.3 524596.6 1205444.3 677107.1 619538.5 2101525 334697.3 4102639.3 400777.4 882698.2 2811730.5 652964.9 942188.3 1050796.4 2769008.8 1103221.3 4751695.1 4466934.4 845651.4 0 1293396.5 1141438.1 7181630.2 446454.8 850593.9 752161.3 2165187.8 897743.9 862816.4 1421046.6 285359.4 434637.4 2263145 1749275.4 0 2736753.4 1761276.7 1003594.7 0 0 3899866.2 1069259.1 1104680.8 1212349.9 2297045.9 998346.1 2047295.1 552883.5 477111.2 2068862.8 27322.5 179463.5 25817.4 178871.3 2227986.3 3791164.2 1847169.5 1403385.7 4206915.2 718731.8 3169862.3 0 1159491.3 5483191.1 619361 1350817.8 1880500.3 1533424.5 521057.6 944111.2 75976.7 0 104789.1 446498.6 38483.2 1471370.1 3695793.2 13240.9 66589.8 390393.7 3129811.4 3865154.8 1367854.9 2774851.2 653.8744_68.3 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 2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H Multiple NA;NA;NA;NA;NA 653.8744 68.3 4;4;4;4;4 654.3313_25 25179503.5 34045712.4 11303983.7 8791164.2 53251587.8 43949027.7 38352128.5 48836384.8 52395318.1 47520021.5 43142171.4 42877918.1 49791745.8 66985868.2 51387319.6 47278291.8 59166254.5 86834640.1 36585009.5 67566688.2 76859276.7 54966855.7 53895089.4 40297358.4 68752694.2 9280593.4 11085693.2 52541491.1 52272098.6 45819244.9 62180925.2 55116830.4 43783730.5 73620081.3 50819190.3 42545735.9 52487260.6 44570581.9 39550194.9 54083738.1 32023702 38355458.2 41133817.7 47496077.6 44347142.7 32734292.2 38208648.4 35877666.1 9534163.6 9819937.9 28914413 26956071.8 8110810.4 7958068.6 48992424.3 45971711.9 55495860.5 52001332.3 51051113 43483052.4 51746701.8 48970601.3 48318725.3 69267943.7 57402484.3 53983641.7 40793276.1 46813796.1 49199288.4 62991748.9 58079155.2 95037463.5 36444839.1 55470873 6098562.8 8251886 49607030.2 42759328.9 57633118.2 52914978.2 50621693.7 47533876.8 55880561.5 45446703 33695222.9 42020981.6 47326601.8 49838316.3 50736589.7 46121549.9 44774468.4 40669416.4 45092761.9 61914248.1 39299136.3 57706069.8 43411137.3 5715775.1 6063422.2 34560009 24217334.3 4391340.6 4464320.9 46010423.7 53259894.8 49335858.4 57274223.3 51435022.1 53096741.2 59876756.9 52515148.1 59040384.5 56544046.2 63323984.8 50403674.7 50218877 34740244.9 42603146 58338916.9 52687420.4 43599265.7 40204541 41109048.8 2912815.1 50534561.1 48498386.7 54053940 64973600 41562573.4 41400179.5 44594962 40416768.9 49150757.5 50239810.2 66350472.7 71120004.1 57901763.3 27035818.5 56745835 44692531 46591734.6 47268277.3 44336641.4 42622384.9 38259781.4 54563488.6 2256979.4 2034425.8 21855552.7 25653882.2 3144810.7 6652743.1 69573202.1 47480059 24852770.2 60775712.9 47204919.5 59712258.6 33126330.2 55086114 44326527.4 50183320.7 50358032.9 61380406.4 49504521 58308978.6 47839669.9 38822233.8 36152375.1 60698983.7 59400362.6 40502266.3 43497089 5948671.1 9559498.8 35781282.2 52228033.8 45133888.3 46686941.3 75478983.4 49349151.1 41687281.7 57573014.4 42887622 50082980.7 43457656.3 54569668.9 57758496.1 56215950.3 45337849.4 32510418.6 59308662.5 48346572.8 45259870.9 56108705.6 39236451.7 8671248.9 7459160.1 29185899.9 31426281.4 7583912.9 6546672.4 38175766.2 48988559.3 57534860.2 45265504 49713135.3 52636591.3 45625653.3 35805622.5 65621096.2 37543433.1 38298651.2 60898989.2 42575203.7 48889139 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12102758 10227638.6 38862560.8 33706282.1 655.3353_24.9 C07982;C17536 Imipramine hydrochloride;Sibiricoside A 2M+Na;M+2ACN+2H Multiple NA;NA 655.3353 24.9 4;4 655.381_41.2 0 0 0 0 2668707.3 7130377.8 2453991.9 0 0 0 4353358.5 0 2882126.6 0 0 0 0 0 4500456.9 0 0 0 0 0 0 0 0 5569551.2 6502284.1 3768239.7 2109051.7 0 0 0 0 0 0 3466478.7 0 0 3964236.5 0 3714650.7 0 0 0 0 0 0 0 0 0 0 0 0 3064437.1 2620121.7 0 0 6693602.4 0 5083190.9 3501426.1 0 4852917.3 5112857.5 3961736.4 2263826.2 5279323.9 5397321.2 4022418.2 0 2867480.2 0 0 0 0 5687983.2 0 2138300.2 0 4670435.4 0 0 2622919.8 0 0 0 6677500.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4905377.7 0 0 4158622.7 0 0 0 8457113.2 3836992.5 6895901 3955720.7 0 3665702 3196989.4 0 3921068.6 2421518.8 0 3786248 2408820.8 0 3082307.1 0 0 0 0 0 2932897.7 0 4661092.7 0 0 0 0 0 0 0 0 3401482.6 0 0 5279298.1 0 0 0 0 0 0 0 4673959.7 0 8356102 0 0 0 3018000.5 0 4897217.3 3990717.9 0 0 0 0 3726566.8 0 0 0 0 7138101.6 5854625.2 0 0 0 2475923.9 0 0 0 5076812.8 4437766.1 0 3031701 0 4739144.6 0 2779647.7 2843775 0 2623444.5 0 0 3758781.1 0 0 0 0 0 0 0 0 0 5986402.1 3144595.5 0 4656935.6 3983867.8 4535914.9 0 0 0 7771584.1 3392940.5 1877095.9 0 5268711.2 5293811.8 2440900 4248839.8 0 4554672.3 0 0 5099331.6 0 0 0 0 0 4651038 0 0 2689468.5 0 1791462.2 5884878.3 3518335.3 0 0 0 0 0 0 0 0 0 655.381_41.2 - - - - - 655.381 41.2 4 655.5697_25.5 0 6159627.1 0 0 10208790.5 2466202.2 1660433.1 1394949.2 1295365.5 4340361 0 1441006 0 0 0 593271.7 0 0 2495024.2 0 0 673658.5 1753526.4 0 0 0 0 0 485318.2 0 0 2232855.2 1554378.4 334270.2 0 0 0 0 6712584.3 0 0 1863485.4 972861 0 3577380 3043513.1 1524146.8 3764397.4 0 0 6840289.2 3508678.9 0 0 0 5921978.6 0 0 265267.8 0 0 1334866.4 0 1846400.6 0 0 1752866.1 0 2425992.6 0 621816.5 0 8609961.4 0 0 0 0 0 2397139.4 0 6668439.8 888323.9 0 255137.2 2329610.6 1301392.4 1451298.7 0 588446.3 0 0 0 0 0 0 1768905.5 4217562.6 0 0 5679897.1 5492500.8 0 0 735820.1 0 0 0 0 1187031.2 1523483.8 0 3173141.7 0 8010042.1 0 0 1118083.7 0 0 0 0 0 0 0 0 0 0 0 0 0 1110129.2 2199017 0 0 0 0 0 0 0 719673.6 0 0 0 0 8447751 0 0 0 4782607.9 4756894.6 0 0 688998.7 0 0 0 0 0 0 0 0 1721698.2 0 0 0 12074.9 0 0 3851498.6 5512016.8 0 0 0 0 0 0 0 0 1362917.2 0 2975013.5 0 0 0 0 0 0 0 0 0 722020.3 0 679923.8 0 8054113 0 0 0 5382181.3 6578263 0 0 0 3663739 0 0 0 0 0 0 0 1154921.8 3364346 0 0 0 0 0 0 1429300.2 0 431386.3 0 0 3690404 0 211038.1 0 3967489 192889 677783.9 1343187.4 0 0 0 0 0 0 0 1323382 0 4542403.3 0 0 0 4841898.8 0 655.5697_25.5 C18137;C18138 224455-Hexabromodiphenyl ether;BDE 153;224456-Hexabromodiphenyl ether;PBDE 154;BDE 154 M+NH4;M+NH4 Multiple InChIKey=RZXIRSKYBISPGF-UHFFFAOYSA-N;InChIKey=VHNPZYZQKWIWOD-UHFFFAOYSA-N 655.5697 25.5 4;4 656.3384_25 5124637.7 6466842.8 0 0 15159108 12415956 10341218.7 13644883.5 14054146.6 11390409.5 9503038.3 11183986.2 14390375.4 19780558.7 13962651.2 12715648.3 16042360.4 18220032.4 8942272 18869453.7 15323795.6 17340846.9 14996218 9389001.2 18501471.5 0 0 13482703.1 13609407.2 11778667 17263935.5 14268695 11917508.1 14236167.7 14422553.5 11711173.2 14979847.1 12774762.5 11348785.2 15063813.3 8288917.1 8961070.1 11726085.5 13877653.4 10381426.1 7104094.4 10421713.3 10010534.1 0 0 7520785.3 7491501.8 0 1207678.1 12893640 12746352 16269542.8 14447615.6 15809998.4 9405919.3 15233311.3 13276246.2 12692297.6 14481435.5 16472554.7 15614827.8 11655845.1 13805989.9 14017321.7 18341261.3 13809173.5 14550076.6 10210096.1 16229670.8 0 1089042.2 13730295.8 8599021.9 16395462 14664803.5 12703135.4 13962388.1 15763451.6 12875284.5 9415723.1 11373628.5 11127599.4 12955945.7 13494904.4 12643075.3 11617930.9 11292622 10995006 17152992.4 11572954.6 15083671.2 11832080.2 0 0 11844648.3 6297011.9 402765.7 0 13578484 14482389.7 13454897.6 15870109.7 13903642.9 13495414.4 15289807.5 13662530 14396849 16168829.6 17882398.9 12518249.9 13268584.9 8914531.5 10760197 14610090.1 10527986.8 10616897.1 13421764 11702796.2 0 13887727.8 11261836.2 12517393.1 18208147 10943563 12671019.2 11177401.7 11467759.1 11937418 13145201.7 16467554.8 14319917.6 15279934.2 5325409.9 14617268 12300375.5 12708422.7 12894369.5 12488846.2 12796730.4 7824230.5 15711301.7 0 0 5613995 4501491.9 0 0 11701872.6 11891694.9 6673801.2 15482430.3 11724684.9 14079323.3 7067532.3 13770639 12007672 12098914.2 12152872.7 14202737.3 11945426.5 15658897.6 11419261.3 9543576.5 10168798.9 16314180.1 14519851.2 10477529.6 10794741.1 0 0 8351761.7 13416447.7 12226583.1 12811037.9 21227146.5 10960106.4 11384959 16351601.9 15385507.8 12819186.2 12151339 16192771.8 12282970.1 18711203.8 15280365.2 8474502.7 18225475.7 11243987.6 12800356.9 15279264.7 10181169 0 0 6827487.3 8842942.1 0 0 10870492.1 13708287.2 15528544.6 12413384.2 11695548.6 15448759.2 12204695.5 10642389.6 17051199.6 10550483.3 10546473.3 14184101.9 11591995.5 13271932.9 12952237.8 15071347.1 15485844.9 13435635.4 13911832.8 12273628.2 0 0 11015434.9 13212333.4 8447775.9 9549398.6 14915619.3 12887363.8 19026825.6 11320030.2 14270473.5 18058570.3 0 15101684.7 9006387.2 15021615 13574134.8 14307501.3 14334709.4 14926242.6 13932121.3 1746972.1 2852259.9 12108773.3 6239872.4 656.3384_25 C15661 A 80987 M_[+3] Unique NA 656.3384 25 2 656.3951_66.7 6275219.5 15057100.1 10282762.6 8855257.8 10128792.6 12639982.1 11075670.1 12992170.1 7801908.7 8489080.1 8528901 10784172.2 9663770.2 12654285.7 11931393.2 10961905.8 10814872.6 12234143.9 8376191.1 12975576.3 12612831.9 10569010.8 9261833.7 9505380.4 11281415.1 11261241.9 10922557.9 6544343.2 16891845.9 9080121.2 11789376.1 12846073.9 6441005.2 9065235.9 12580038.9 12150518.9 11834356 8784392.6 10369623.8 10639773.5 6171390.5 6101301.3 10418296.3 9787704.8 7410073.4 8970017.9 10828996.9 10778164.9 10204421 11855849.3 13375732.7 9157279.9 9680162.9 11209302.4 9102787.5 8620808.6 9975634.8 11028671.7 6481699 14044958.9 12988012.8 6485971.2 11786683.8 9109115.5 10098822.1 11704949.6 12354294.3 10426761.7 8268124.8 11827784.2 8199431.9 9852045.3 10276168.3 10586122.6 9774248.8 10065652.2 7780200.1 8869931.8 12405387.1 9657750.9 13895079.5 11182563.8 7914142.7 8209652.8 9720569.8 12778258.9 11378465.7 8583013.8 16061480.9 7973696.7 11020276.9 13284114.1 11091063.1 7287208.3 13645262.5 8862367.3 12027557 9453399.1 16187458.7 13980232.3 12327039.4 10420771.3 9865547 9334423.1 10221974.2 10436000.7 10888405 13040593.2 11664832.5 13673553.9 12558844.7 9582257.1 14090223.2 13456217.8 7435840.2 9854224.5 9247885.6 9362606.5 10484483.1 10686435.1 11767310.6 10991435.2 11572370.7 10640571.3 11663661.6 10708221.8 15160546.1 11537724.1 5949437.2 12001442 8954880.8 9562076.9 11760314.2 10849988.9 10396541.9 6753017.9 8482664.4 1643760.6 13213081.7 11157521.7 11885242.1 8640110.5 12830320.6 10412716.7 11953101.9 7969688 10100178.6 7545543.6 12342175.5 12356465.1 7078288.7 7902387 11548610 8995844.4 7511517.7 8679546.3 9961342.6 10096121.7 11349389.3 11637349.7 9628958.8 11742629.1 9535304.7 9432282.5 7937946.7 8099631.7 11843612.6 11602478 11109107.3 11427762.7 7553790.2 10009685.1 7679483.9 9832879 9441105.2 9232887.1 11906130.1 11443532 10442620 11341387.1 10327188.4 7893422.9 10141415.7 8268692.6 12267262.1 13022582.1 9075483.9 10929340.9 6537392.1 11362934.6 10793016.7 18986560.3 16801210.5 12896094 8981109.1 7936461.3 9401134.7 12680424.5 12166608.6 12068703.2 15771186 8878327.4 12213183.1 10253201.9 10852794.6 13580737.9 9512780.8 10549779.7 7205663 8774910.6 12810858.9 10453349.9 7686991.1 12326202.3 11559670.8 9304121.2 6677970.8 5275613.5 8393369.5 9836626.2 13790007.3 13176930 9866017.9 10141981.5 15506165.7 10912833.2 7847514.1 10769322.4 9179260.8 9944624.8 10282978.5 12717870.9 10655687.2 10058983.1 0 12131267.4 9885167.3 10238622.5 10066492.2 10346984.8 10743866.1 15110401.9 8922727.8 10044375.8 10401646.4 12855359.7 6683674.5 656.3951_66.7 C09246;C09997;C10170 C-Toxiferine I;Toxiferine I;Amphibine A;Santiaguine M+ACN+H;M+2ACN+H;M+ACN+Na Multiple NA;NA;NA 656.3951 66.7 4;4;4 656.5804_28.6 7393268.3 5093013.1 5659274.3 5777430 7372644.3 8148337 4654133.3 6021940.3 6276604.3 6471508.9 2260798.9 5856820.4 5998653.3 4832111.2 7345305.3 9613125.3 6531901.3 6910321.2 5230836.8 5956457.6 5186844.4 7319382.5 5323196.5 4092222 7277668.7 0 0 5811030.5 10133230.2 3362440.4 10244738.9 4541263.1 3930984.9 5588667.2 1232075.2 2284347.3 3899655.3 7416156.7 5412744 9396520.4 4341838.6 7627201.4 8729768.5 4208828.3 6526139.7 4490149.2 0 5069970.8 0 0 5581006.3 3969779.7 3316954.4 0 6244400.5 4103186.4 8586398.6 8588683.3 6542584.2 5924708.2 5315122 6356816.5 4589614.1 8408974.2 4786476.1 7790415.4 2568984.9 7234941.4 6995535.8 6964190.3 5050320 8875395.5 3887428.6 5017395.2 0 0 5008441.4 4222116 9144177.5 6716292.5 7371377.1 4894549 0 4427253.3 4402127.1 4033808.3 5463255 6571802.7 7601560.4 8461134.7 3403733.6 6063790.2 4733006.8 4250355.8 6223835.8 6605273.7 9209722.7 0 0 2094994.7 4357600.7 0 0 6165912.7 7831630.4 8741028.8 5534116.1 6222186.8 7290587.2 6770153.9 6110847.3 5162806.8 8887457.7 3940034.4 4783070.6 4996734 4599720.8 5954078.4 6047225.3 4985930.2 5495976.3 7054297.1 7696820.6 0 6582472.5 0 0 4637494.5 4063917.8 6600547.9 3861235.3 5211814.1 2894497 6863892 5201592.8 12230766.1 5556216.3 0 4002081.2 4636860.5 3440153.8 3727756.8 6572135 4345847.4 5684008.7 0 0 4003968.8 0 4378736.1 0 0 6675155.8 5277407 4251331.5 5803889.2 7864655.8 6860122.1 7978046.3 8147197.7 6821060.1 7577872.7 7219791.7 7905169.6 6673703.8 5097788.7 8259355.1 10038362.9 6744070.9 7000980.1 7545304 6798635.1 6046690.3 3098160.9 0 6379632.6 8310831.9 7195837.9 12534705.2 7912143.2 7067795.8 6024715.6 8168493.9 7498475.2 7876242.3 6811364.4 7870341.7 6090220.1 7486599.3 7062801.1 7003676.9 7054537.3 8458439.5 9969031.8 10970333 9100920.8 0 0 2601054.5 5905150 0 0 6908088.6 7672635.9 5463915.6 5574846 5850075.5 5902742.4 4805942.6 6113185.7 6009352.4 7231293.8 6657129.1 5128745.6 6760314.7 4360864.8 11489139.5 6327725.9 6139100.3 8232087.5 8158132.6 4807934.7 0 0 5937970.2 3864281.7 2718870 4907024.7 10474735.6 6297468.1 9202440.7 7538200.9 4237522.7 4441192.4 0 4148687 4411383.5 3153844.8 2767861.7 6207666.5 6395057.1 7514189.4 3689359.1 5842235 0 2365859.4 4106609.7 656.5804_28.6 C12016 A47934;Antibiotic A 47934 M+2H Unique NA 656.5804 28.6 4 656.6838_56.8 0 0 0 0 1457188.7 0 0 0 0 1090151.5 0 0 1576584.6 0 0 0 1251735.2 0 0 1619593.2 0 2020904.3 0 0 0 0 0 0 1529488.9 0 0 7463507.6 0 1255066.1 0 0 2203448.3 0 0 1243010.4 0 1499688.5 0 0 0 1795365.1 0 1735616.3 0 0 0 0 0 3910604.9 0 0 0 0 180430.4 1091711.3 0 1854445 2553291.2 0 0 2765274.5 0 0 0 2127485.5 0 0 0 0 0 0 0 0 0 0 1051039.9 0 3462888.7 0 0 0 49415.1 2179742 366020.1 0 0 3085542.7 0 0 0 0 1302061 0 0 0 0 0 0 0 0 0 0 0 0 1491050.5 0 0 0 0 878925.1 357602.3 0 0 0 0 2146622.2 0 4097279.2 0 0 1000345.1 1608874.5 0 0 2778333.9 0 825719.8 0 0 0 0 0 0 0 0 4340478 176591.8 0 92901.2 0 0 0 0 2797028.3 0 0 0 3186499.9 0 0 0 0 0 0 1847866.7 979672.3 0 0 0 0 1951818.4 0 0 0 0 0 0 0 0 0 0 0 0 326273.8 0 0 2605037.3 0 0 0 0 0 0 0 0 0 0 0 3018451.9 0 0 0 0 0 0 0 0 0 0 0 4449424.5 0 0 0 0 0 0 0 0 0 770084.5 931398.2 1720461.9 0 0 0 0 0 0 0 1674538.5 0 0 0 0 2350114.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 656.6838_56.8 - - - - - 656.6838 56.8 4 656.9132_64.7 0 807546.3 6648270.6 7251627.9 3355085.7 0 0 3091238.2 4331171.1 0 0 3475515.4 0 0 5509505.1 4279716.1 2982295.3 0 3002977.7 4565837.2 3731875.6 4034489.7 3886074.9 3447459.2 3594229.2 8119227.7 6900139.4 6069764.5 3163130.1 0 2688480.2 3765217.9 4325853.8 3477533.6 0 3974523.5 2947261 5307440.4 5713288.7 3457261.6 0 0 2315839.1 4140952.1 3896516.1 2290859.8 2825233.7 2667460.5 5626832.1 6482986.2 3552560.1 3083729.9 6688755.9 7893122.5 3660068.1 0 3986834.1 3552579.5 2406753.1 3782399.2 3878688.2 0 2681675.1 3889302.2 0 0 0 3700090.5 2616735.4 0 0 5391687.3 4987717.4 3188168.3 7588784.8 5865627.9 4053781.2 2040613.6 5351625.8 3771843.5 2838241.4 3792877.8 0 4603440.5 3260264 4831506.2 2566147 2064564.1 3057513.9 5171088 2404468.9 4012999.5 5090013 1617785.2 4013308.2 2032055.9 5403556.1 6888366.4 5649792.2 0 3596238 7657025.1 5759406.8 3479963.2 0 2459708.3 2248363.3 3836236.6 0 0 3085679.5 2728746.9 2730082.5 3061858.6 3611264.9 4549406.6 0 2690426.4 3933474.8 2576403.5 4716363.8 3993897.6 0 6028470.4 4908315.1 4563571.6 0 3781940 2257471.4 3417364.4 2536883 4607748.9 3012583.3 4893663 3415618.1 3187273.8 4381684.6 0 3297734.8 2790389.9 3667701.4 3317001 5303210.3 4167888.3 3765682.2 2316724.1 8873728 8738762.7 3323638.8 3649778.5 6458993.9 3840416.5 5897916.1 2186122.4 1282667.6 2154060.4 2561209 1939661.9 3806755.9 4643392.4 2904702.2 2657697.6 4092516 4285977.9 2126148.3 4167082.5 2848139.3 5614598 2867274.9 4915658.5 2658888.9 4567127.5 3062388.9 5812244.1 5157859.8 4300887.3 3729501.9 5417269.7 4295626.1 0 4300087.8 7309793.5 4940090.3 3851461.5 4523226.4 4420800.3 1875686.8 4477774.1 2407610.5 5110939.8 5079297.3 4706775.2 4419368 5213839.5 2870954 3533374.2 8896474.8 7100642.2 0 155657.6 5914808.3 5693154.2 3488965 977050.9 2736860.6 0 0 3721912.5 3263257.4 3468845 5001420.9 4106397.7 4958606.9 6506390.5 2581701.1 2900083.1 5399135.3 2140993.3 5354779.9 5074880.9 3828462.5 4114787.6 7144959.3 6538094.8 3364863.7 3877511.4 4122405.9 3591213.3 4374585.6 3354744.7 3642757.5 6133049.8 3596303.1 3044041.8 0 4821832 4896611.7 2551843.9 4630219.4 3715714.6 5477098.4 3483252 2348934.5 3795033 7088298.2 0 0 656.9132_64.7 - - - - - 656.9132 64.7 4 657.3418_24.8 0 0 0 0 0 0 468571.4 1744156.1 0 0 1422588.4 0 3019092 0 2606759.7 1784605.8 3935315 1082655.4 0 7290241.2 1430893.1 2106371.1 887076.7 0 1566537.1 0 0 2843740 0 0 4545403.1 0 0 0 0 6135025.5 4758052.2 0 5610257.6 1207667.8 0 0 0 5920079.4 0 0 0 0 0 0 0 0 0 0 0 0 0 6056526.2 0 0 0 0 1599043.9 0 0 0 1284332 0 0 0 0 0 0 0 0 0 1668898.2 0 6809660.3 0 1328148.9 1642209.2 0 3115541.1 0 0 3365247.6 3377578 1277925.8 0 881532.3 0 1301550.6 0 743416.5 0 612887.7 0 0 0 0 0 0 869006 2481931.2 0 0 7209353.5 0 0 0 3092155.7 0 1598921.3 0 0 0 641897.8 0 0 1181318.2 0 0 0 0 0 0 0 965317.3 0 1418380.7 0 0 0 0 0 0 0 2843487.9 1682402 1052041 0 3329517.8 0 0 0 0 0 0 0 0 0 1261587.7 0 0 3542050.1 983516.7 0 0 0 0 0 1075318.5 3537685.8 0 0 0 1677701.2 856229.8 0 1298936.4 0 3575730.7 0 0 0 0 0 0 0 0 0 8174252.9 0 0 0 0 2652785.5 0 0 0 0 1059953.9 0 0 0 0 0 0 0 0 0 3215275.1 0 0 0 0 4732397.6 2693934.6 886696.3 3907306 0 0 2199798.5 0 649766.6 0 0 1447800 1375574.1 0 918503.6 0 0 802278.9 1739068.3 572951 0 5830943 0 0 502521.9 1848963 4646808.4 0 2528855 0 0 5914422.6 0 1436718.3 0 0 0 0 0 0 657.3418_24.8 C08588;C08688;C08849;C09578;C15174;C15618 Crocetin;88-Diapocarotene-88-dioic acid;Hypaconitine;Asclepin;Vernoflexin;Estra-135-(10)-trien-17-one-3-oxyacetic acid;3-O-(Carboxymethyl)estrone;Sobetirome;GC-1 2M+H;M+ACN+H;M+2ACN+H;2M+H;2M+H;2M+H Multiple NA;NA;NA;NA;NA;NA 657.3418 24.8 4;4;4;4;4;4 657.3997_39.4 11264025 5750642.1 6851358.8 7856637 4228502.8 12882422.4 3716081.4 3986211.2 10399150.1 16726073.9 4762508.6 6996436.7 10532053.5 12075243.6 3171691.6 6429063.6 4334113.7 8341402.8 36412711.2 3350605.4 15035033.8 6380238.9 10656964.1 5267923.2 12592774.3 9828851.6 9895025.9 13968706.4 17379617.8 5173922.8 6393371.8 8100637.2 7518298.8 3186257.2 46045538 16422499.7 7203245.8 7231635.4 4091230.6 5769368.9 5830834.3 23073611.4 6800768.7 7585868.7 16687575.6 21223175.8 8385562 9326229.3 8473961.7 7892319.6 11792932.4 16365897.7 11798341.2 11811283.2 10637836.3 4364599.6 6539729.3 8158169.8 2380270.7 7072236.4 12362835 6715564.5 5705058.7 11892535.8 19175260.6 25617529.4 14819359.2 2247336.3 5045026 2725745.1 3845043.6 6081306.4 2971919.9 20342602.1 11002370.5 13006480.6 2809387.4 5189631.6 6463416.9 3857803.7 14488744.5 6326091.6 47090738.6 1769859 18976831.5 6644598.6 12531172.6 8755410.1 9937240.4 2985046 18173364.1 13193607.5 5067268.1 12721177.9 2794203.8 18356605.6 4839246.9 7898461.2 10302228.2 7803340.4 27777014.7 11354313.5 11901877 10786299.6 4984068.4 1830757.4 3968059.6 16135035.6 14005846.4 12806283.2 19484856.6 14367118.5 5660074.4 5242794.8 8115679.5 19546222 16732053.9 4925522.1 6495741.4 2297799.1 13418531.8 6577928.7 4063218.8 10469375.4 7926610.6 845254.6 31713327.4 4137917.9 7095227.6 8516516.1 1064757.7 4136659.7 8605962.4 14168324.9 6597386.5 9093667.3 2366891.5 0 6514962.7 1613136.8 15876387 12708327.2 3355838.8 4364081.9 10781842.2 3459435.2 14648373.2 17496876.7 34602217.1 20874581.4 15737767.8 5876952.5 4323867.4 5911472.4 15338185.5 9391417.1 5463026.3 4794268.7 3755176.1 11109165.7 19993970.7 12302269.3 6336825.8 4263614.1 18012537.7 47173664.2 4535941.4 4676744.6 3738498.4 3971050.4 4830574.6 4050324.3 7881427.7 11453013.8 24919536.7 9863215.5 5956072.3 6298561.3 14080689.9 10392164.2 5809281.4 11956723.3 3313569.3 9261470 5262280.5 9997222.1 11127120.6 4474801.6 10755273.2 5193506 7360161.1 5292443.1 4123721.1 16032084.8 24585996.2 18104836.1 22954527.4 11333338.4 4333042.4 7328927.7 13829026.5 17549360.8 33488995.7 24101303.7 15504390.7 13998547.1 23008926.4 6373517.2 9570979.7 3441625.9 536839.4 6080298.1 29016637.2 4654795.9 1706476.2 5892364.9 9442297.4 7326474.6 12782140.4 4654715.5 11602712.7 8460501 11096386.9 15923098.7 7877535.2 9006394.1 7857987.6 11962445.4 2659217.4 3420617.8 14595009 5508219.1 3963140 5364095.2 0 3730367.3 3941413.1 7647889.1 1194508.3 9132396.6 4614833.5 8050922.2 7227983.8 8399474.4 12612186.6 25003888.4 6052979.1 657.3997_39.4 - - - - - 657.3997 39.4 4 657.4252_38.9 0 0 0 0 0 0 0 0 27416278 0 2613939.6 15049950.2 0 0 4508148.1 0 9549435.4 0 0 8746716.6 0 6863334.4 10430999.7 0 0 0 0 11073844.1 0 17597013 12062825.6 0 4188698.4 5815073.2 0 0 9214836.4 9324831.1 0 22694165 0 0 14348008.2 9602349.4 0 0 0 16259204.3 0 0 0 0 0 0 0 15474683.4 0 26458343.2 9146221.3 14339060.2 0 14908572.2 12229462.3 0 0 0 0 25325985.5 0 13928185.5 0 0 0 0 0 0 8640438.7 9715653.4 7408340 0 3506330.2 1991646.1 0 3196530.3 0 6613021.9 0 0 0 0 0 0 1755464.4 9855815.5 1882349.1 0 5557389.1 0 0 0 0 0 0 6338498.3 0 13178570.9 5995862.1 0 6222433.1 0 11963893.1 0 9375692.7 0 4914388.4 0 0 0 19162563.6 5511621.9 0 0 8334770.4 0 9835292.6 13559524.1 0 5040856.5 5771929 8014378.7 7372997.7 17070380.8 8966044 0 6261560.5 8146116.9 4935901.8 0 3827180.5 0 0 0 6980592.4 12101662.9 38883930.3 19691814.8 0 0 0 0 0 0 3732060.4 16015110.2 0 0 2671842.6 17878110.8 6416982.2 0 0 0 0 3923458.7 10019014.3 0 8466213.2 4236356.8 9249096.2 6209237.5 4382831.7 0 0 0 0 0 0 16945820.4 0 0 0 31045398.6 0 0 6543786.6 0 0 3965249 0 0 0 8625534.4 3774941.2 0 19181682.5 0 0 0 0 0 0 0 0 14722050.4 7428154.3 29250923.3 26272311.8 5885646.8 13773601.4 0 7781484.1 0 0 3607285.4 11405966.1 3036054.7 17569773.8 29098047.4 8371353.6 6254372.7 8403493.9 5379318 0 0 0 0 0 10068259 5660960.1 7726054.2 9612391 8622942.1 5564349 7505517 0 2672925.1 9056762.2 7235123.8 4472103.4 6621131.5 0 0 4607903.7 0 0 0 7949640.1 657.4252_38.9 - - - - - 657.4252 38.9 4 657.4353_26.2 0 0 0 0 0 0 0 10327053.9 0 0 829051.5 2517894.4 14940797.7 15223443.6 2932888.1 6685743.4 3490545.8 15668289.4 0 6322382.3 8558413.3 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5779561.3 7457637.4 6104574.7 0 5642451.5 5680625.5 4096868 6378993.9 7358652.9 13776673.8 7677441.3 0 0 0 12617094.7 0 12588165.2 15609319 0 4329622.7 9876303 0 4448807.4 14786125.4 31839542 4827723.3 20507576.3 0 8604735.3 5931227.9 7458738.4 14709014.2 0 0 0 0 6244145.2 15201920.6 0 0 124280.7 0 5076062.5 0 0 13077832.2 2163006.4 2034096 6027244 946512.4 0 4864755.1 3589224.1 5008664.2 15539375.3 0 6645162.2 3033170.6 7740185.8 6165199 0 0 5377555.1 7414617.5 12075783.7 2789506.4 10408190.5 18132038.2 13507551.8 7675279.3 5862347.6 14582873.7 0 16284197.2 1119985.4 11625896.6 13997187.4 10355249.3 7572439.5 11366705.7 10188163 0 0 0 6519651.4 657.4353_26.2 C07466 Enalkiren;A 64662 M+H Unique NA 657.4353 26.2 3 657.5856_28.4 2525043.7 0 0 0 0 2633219.7 0 3669205.3 2920752.3 2656744.4 0 2174857.9 1928837.8 1427066.3 1343500 3568153.3 3874317.8 0 0 3344603.7 4467728.4 0 2867716.6 0 0 0 0 0 2989631.7 0 3748809.3 1737954 0 0 0 0 0 1996214.1 2931080.9 0 6752725.9 2034023.6 4129515 0 0 0 0 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3329408 0 0 2429579.4 0 1116809.9 2644509 0 3183127.9 0 0 0 4497340.9 0 0 0 2441356.5 0 3066785.5 2267499.8 4064630 2029165.3 0 0 0 0 3336640.7 4379250.3 3845892.8 0 0 0 0 0 0 657.5856_28.4 - - - - - 657.5856 28.4 4 658.4027_39.4 0 0 2142696.1 3601612.9 0 11256275.5 6005530.4 1113702.5 12303530.2 10269247.8 6032703.7 9149564.9 4048080 10175366.4 1785066.1 0 8968521.5 10699841.3 20592269 0 0 3538346.6 10866468.5 10405523.5 15076436.5 2383198.9 3108550.9 4609821.9 21761923.4 0 13636808.8 0 1560515.5 0 31853981.6 3747058.1 11139649.5 7459400.3 2074005.3 10691732.9 4241209 16633792.7 14754421.2 2284594.8 5986103.2 9462430.1 2420513.8 4510327.6 0 12107345.3 0 745579 5618491.4 4532212 0 6405207.3 215573.2 21331615.4 8553983.4 13767628.3 22250069.6 5253411.2 285344.5 11122272.5 15070647.7 11135531.6 8894564.1 1811531.2 7181727.2 0 0 11236770.4 0 4010593.8 5780479.2 6020398.6 0 7789735.1 10075946.5 2890887.1 1471182 19542457.7 20425708.3 0 16537633.9 354865.4 9769577.1 12961189 3744896 0 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30593495.5 6894584.1 1827082.7 0 13350613.4 0 0 0 0 0 0 1294826 1264222.9 0 10188104.6 0 2082362.9 704375.8 0 0 954509 454970.4 3279831.9 0 0 1804804 0 0 8698532.2 8291264.1 7233553.9 0 0 0 6995221.2 3142827.8 12239706.8 33498580.1 0 0 1850585.8 1530113.8 0 7749677.7 0 0 2062765.8 11209000.2 10535610.6 5418491 10847615.3 2095503 3123365.7 0 10800598.8 0 0 0 0 0 0 0 0 1356400.6 0 11561239.8 759460.6 0 0 1198123.1 0 0 1799790.5 520050.6 10057051.5 14896715 13304670.9 1305710.6 138094.4 22745662.6 47799.7 0 0 0 0 12217404.2 238615.6 9197577.2 9092144 17878082.8 12587911.7 689371.9 9623850.3 0 1650157.1 303659.7 0 2097636 11820212.2 116724.4 982787.2 834475.4 0 0 0 12641768.9 658.4395_27.1 C13937;C13938 Cholinephosphorylmannosylneogalabiaosylceramide;PGL3a;Cholinephosphorylneogalatriaosylceramide;PGL3b M+ACN+2H;M+ACN+2H Multiple NA;NA 658.4395 27.1 4;4 658.5113_27.2 0 8551173 0 0 4831671.9 3132315.9 2227752.3 4670451.7 1815574.2 0 4148282.5 3704671.5 2819594.8 4971281.4 3181949.1 2568907.5 5657078.7 3833098 1939003.1 6216612.2 2727558.5 2516351.6 3861150 4804672.5 4051880.8 0 0 3978547.8 2828691.1 4730553.5 5118662.8 4581730.6 6969660.8 3699660.5 2319728.3 3592165.3 7335188.9 0 3958949.8 4364433.4 2112582.5 0 0 0 0 2572147.3 0 3197073.6 0 0 0 0 0 0 6113630.5 2845857.8 3705522.1 3019662.3 3565155.8 2720194.6 3449911.5 4906149.6 3435687.2 5081151.3 3699964.5 2148979.6 5231958 4318343 2523398.2 5075231.6 5472725.4 4639831 2413019.1 3160629.8 0 0 9008776.9 2074514.7 5126396 2997336.9 5981950.4 4453138.2 4018379.9 2696059.5 1541138.4 5133812 3593329.3 6001416.5 3031815.1 2834652.1 5428225.2 3336449.4 4375406 1986175.4 3628489.8 3164522.7 2574911.7 0 0 3403395 0 0 0 10028762 3376296.9 2805735 3331567.8 0 2326711.5 3564326.3 3327754.8 3599378.5 3622275.7 3935141.8 4228416.7 2922392.2 4060249.2 5064173 2636610.9 2342442 2556541.9 3692319.6 2812613 0 0 0 3061781.8 4397642.7 2725616.5 4082988.7 3780205.4 1811462.3 2952262.3 2134399.4 5047465.7 5727136.6 4858695.7 0 3429380.4 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4649762.1 8807498.6 7086982.7 18761768.3 0 4672863.6 3055885.3 10620487.2 4084086.6 2880016.4 8845973.4 6443743.5 2995424.3 0 7325464.3 0 4047048.6 6621306.8 6678630.1 5390476.6 5687243.4 9487582 8573650.6 13129014.7 5947856.6 6975183.5 6524431.5 6746738.3 3340650.5 7406165.6 0 0 1085212 3679555.3 2749856.3 4980485.9 5286958.1 6454336.4 3451726.6 4962214.2 0 4942945.9 2826271.2 0 6163867.2 7471642.9 0 3434249.5 4944022.6 0 0 4491856.2 11814183.2 0 0 6622283.7 17974594.5 8363507.5 0 4963889.4 7412258.6 7595895.1 8244744.3 6811282 9139568 3243680 12614991.8 6959148.8 8597587 6195179.2 8870797.6 8495157.8 10839558 8301637 2812923 7119746.9 9630426.9 11791749.7 7162142.4 8992444.8 4533779.2 4331864.4 3989299.8 2735607.5 5246193.6 7524877 7038150 5539870.8 4454729.5 5813719.6 2864465.6 2654178.9 10971974.5 5912240.4 13993911.5 5937424.5 5098284.5 4890391.1 10820293.6 7150388.4 11219697.2 9436431.9 6825255.2 4050418.4 0 8835607.5 11408073.9 1278453 5483952.5 2937977.9 7758796.4 9605739.2 0 9068933 4091394.8 7387213.5 380614.4 8905358.5 6186496.6 4868073.7 7150039 8727420.1 8861316.6 4102421.8 8641250.4 658.5418_27.9 C13861 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol M+ACN+Na Unique InChIKey=YEJYLHKQOBOSCP-OZKTZCCCSA-N 658.5418 27.9 4 658.6808_57.1 0 0 0 0 0 0 0 593799.4 1585857.9 2212783.3 0 991987.6 1597456.9 1072687.1 0 0 1628355.3 2694469.7 1753602.6 644367.4 0 3051457.2 0 0 0 1930376.1 1223948 2114554.9 827850.7 561570.8 0 2472636.5 0 1313724.8 1787442.5 0 0 1465703.6 0 2491939.8 0 1362466.1 2054512.6 666106.8 11214200.9 569756.1 0 0 2398384.8 2769574.9 0 3923239.9 2476205 2380092.1 0 0 2359954.2 5269594.8 0 1116818.3 1971827.5 1152360.9 0 0 730000.4 1432212.7 926683.8 1078505.1 543049.4 0 11146948.7 2406526 0 0 1939515.1 1228065.8 2195511.2 0 2225643.6 1321209.7 0 1909146.5 2482417.6 906956.5 0 0 0 2124598.7 1251708 0 0 0 632882.2 387390.2 0 824918.2 2354527.5 0 0 950243.3 0 2670458.5 0 0 987972.6 235879.9 4380129.6 2631251.7 1785035.9 6615288.6 0 0 967204.1 0 0 627634 340532.2 0 546914.3 2057594.8 0 1124346.9 634556.6 0 0 0 2582383.3 0 1008666.8 1002451.3 786070.4 0 3668202.5 2912471.2 0 0 1231617.7 0 0 0 3857035.9 2680998.9 0 0 2234089.2 0 2884770.3 3367298.3 0 2566401.5 0 0 717282.4 0 0 2373873 0 1427869.5 0 0 0 0 0 138986.1 1765532.6 2988701 0 0 0 0 0 0 0 5866474 0 0 2573246.9 0 1953561.7 3113281.1 0 3046529.8 0 0 330764.4 0 0 652538.4 1572872.2 0 0 0 0 1487878.2 0 0 0 1724000 0 0 0 0 2249103.6 0 2242132.2 5244813.7 0 1222117 5626133.2 0 0 695061 0 0 0 0 2998265 2352179.9 0 0 1619901.9 0 2339757.9 0 2150908.4 1415771.8 3805870.3 0 0 3113551.5 1440539.3 448489.8 599960.6 0 0 0 211407 2512931.4 84031.2 0 0 1115772.4 0 0 0 0 1121615.4 658.6808_57.1 - - - - - 658.6808 57.1 4 658.8418_65.2 9287390.2 2625241.8 8691320.6 13408617.4 11234170.9 901770.9 2631459.1 4700545.5 683960.8 974608.3 2382937.5 4097685.1 2068614 574960.6 1268838.6 386325.9 1941219.2 3093958.4 1695528.1 3818110.4 4494758.9 1837612.2 2286401.9 4911605 1605575.2 5035385.1 9173138.2 0 4020819.3 2433742.2 5152901.8 591074.6 658057.7 4761840 582615.7 15174857 762323 5615340.4 3795775.5 1389113.2 1524648.8 7526101.8 1533569.6 637167.8 8583123.8 2411453.4 4522348.1 1739581.2 1045791.3 4157071.2 0 1515445 0 0 3610051.9 4372595.4 1218489.4 1547946.5 4312388.1 1370750.5 3208852.1 1662882.1 4293564.8 1490879.8 4016421.9 1591870.2 6523330.1 2178106.7 4014523.8 1314622.8 1742715.5 4054050.7 8167412.9 1935892 3665926.6 7290479 5770293.7 24804412.2 2355384.3 1367133.9 3664857.8 4238541.6 1285567.4 1657200.6 5310947.9 2145105.9 2456542.1 7128326.9 2778978.3 1896839.3 3044854.4 4715579.4 2111431.4 5718919.9 1321212.6 7357534.5 3044259.8 5538153.4 0 0 0 7767419.3 9680657.2 2251772.1 9545662.3 1085368.4 992438 4508816.7 940982.1 8520606.5 15420473.4 2665779.8 4450710.7 2618024.3 1166571.2 1101184.3 5815628.3 1445247.6 6424470.6 1655636.2 4384541.3 2536619.3 1033795.2 3600761.9 1213722.3 16018942.2 4675051.9 4636578.7 1808179.4 2757784.4 867281.4 7352378.5 3522257.2 5487461.9 1108264.6 1203421.4 1062918.8 0 10272486.7 804674.5 1450602.1 1651050.8 2922265 1232616.3 3723774.5 5538725.6 1333835 0 0 3042869.6 2058687.7 1038629 2413966.8 1117838.1 3330388.1 11228766.8 1757169.5 4356381 771585.2 1391306.9 885509 9723304.6 3606731.6 1107568 4319429.6 1998069.9 5316297.7 3983365.3 6105843.1 3543098.2 18826525.9 7997319.9 2647287.3 4138770.2 11043619.1 2987844.2 3652536.7 1889168 5269080.8 3295938.8 1343771.3 1272628.9 5119922.5 1048245 1191982.4 2179304.1 1932233.5 8227125.1 1930041.6 825466.9 1962194.8 6460666.9 894858.7 1136173.8 4502693.5 687651.7 3687748.5 1481573.5 0 3535013.3 8994300.4 0 2075581.2 1772062.1 3031658.8 5677717.4 8909476.1 0 3550201.4 14188133.8 1527457.7 6085344.4 1560183.3 1256732 4550498.1 1075625.4 960585.7 4265321.9 1654430 1653400.7 3119537.8 1309125.7 0 0 4214869.4 2448092.6 2015167 9720868.9 1974941.5 1097893.6 2158867.6 5122170.1 1729576.3 42831.8 0 3013884 1016426.9 3048966.7 1630724.2 531244.5 4293114.5 13777136 297287.4 9500197.2 2876276.3 0 6489817 658.8418_65.2 C08141 Tiludronic acid;Tiludronate 2M+Na Unique InChIKey=DKJJVAGXPKPDRL-UHFFFAOYSA-N 658.8418 65.2 4 658.9387_62.4 0 496094.5 2789489.8 3827471.8 0 0 0 0 1732354 0 0 0 0 0 0 0 0 0 0 3036605.8 0 0 0 0 0 2921692.2 2595509.7 3751411 0 0 2553872.4 0 0 4314016.3 0 0 0 0 0 0 0 3041043 0 3096584.7 0 0 4003478.1 2669840.2 3531068.2 2042082.2 2059729 1746683.5 2985333.1 2931818.5 5307805.9 0 0 2279773 0 0 0 0 0 0 0 0 0 4671240.7 0 0 0 4226067 3025234.8 0 2920114.8 2869084.3 2829943.4 0 3952717.1 0 0 0 0 0 0 0 0 0 0 0 0 0 2635180.7 0 1688443.8 0 2559951.6 2194559.5 2172984.9 1158317 1111893.3 2251518.9 3057967.7 0 0 2534417.2 0 3512711 0 0 0 0 2140652.1 4544196.1 0 4461382.7 1252787.2 0 3236283.4 0 0 0 0 3306602.2 4332490.6 3588590.4 0 0 0 0 1728277.2 2902940.8 2487504.5 0 2085036.1 2750223.5 0 0 0 0 0 3064072 0 1701109.6 0 0 3114037.1 4379060.3 1330992.9 1938719.8 2991173.2 0 0 2149197.6 5701867.6 0 1654718.4 3048976.8 1282332.9 0 1655134 0 2297831.7 3481940.4 0 1415137.3 4733189.2 2789857.5 0 0 2340456.1 0 0 2719909.4 1113762.2 0 3405992 2787479.8 2832734.5 3501326.5 2135664.9 3726061.7 1963851.9 3627781.3 0 2962530.9 0 3412479.3 3629012.5 0 1716971.6 5535493.5 2316779.3 2381278.6 0 0 2748571.3 3212390.5 0 1152582.6 2170387.1 2477177 4372236.1 0 0 4373935.6 0 0 4311706.8 3522939.6 2970791.1 4551063.9 0 0 1073785.2 0 0 4148897.5 2157976.9 3411931.4 3072713.3 4631302.4 2965684.4 2319119.8 3115664.3 0 0 0 0 0 0 2611248.9 0 4321115.1 0 1518886.1 0 0 3001591.3 4153142.4 0 0 3013719.8 1526010.9 2212623.7 997201.3 0 658.9387_62.4 - - - - - 658.9387 62.4 4 659.2575_47.9 14504561.4 6858247.7 12455692.5 11671188.2 14218773.4 18374304.6 11118025.2 23909288.9 15278687.8 21085348.7 19168464.7 18371013.1 18793476.7 15083338 17424896.3 11921909.1 11572414.4 17804917.6 32828744.2 15683969.1 8034961.5 15930247.3 13349911.4 21406277.3 10602030 14135078.6 13830513.5 19893844.6 13820470.4 19472285 14796669.9 26454972.2 8775636.1 9194411.6 11788896.1 13043765.9 23078380.9 9103895.7 6990226.8 25677784.2 10787172.9 19148299.8 21411950.4 16456864.8 22859286.4 21448084.8 13291822.7 8842210.5 13452528.3 21156694.7 7986457.5 19101478.4 13594283.2 12626975.1 31979980 19964731.1 19082036.4 21215913.1 9570718.2 17282968.7 15572732.5 24530071 18893477.9 29394811 16943126.3 12323550.9 16994040.8 12792147.2 9753636.5 13250066.2 22499549.8 10703028.5 11200741.7 8852246.8 20822809.2 15823415.2 7595259.9 13943605.4 14408512.6 17615127.7 16235187.3 20042493.9 11515981.3 12197156.9 19262360.9 14988766.4 27368943.7 9494448.4 18936907.1 7899603.1 10791504.5 21116157.7 9108423.8 5866491 11815693.8 19072703.9 14093019.3 14079858.6 13932934.7 9509550.1 14160668.1 13843298.1 13731479.6 11494615.8 19773049.7 15323977.3 13490312.2 17672458.4 14734524.6 24784404.4 10095908.3 31563889.5 10171920.7 11731121.3 15771281.3 12110109.1 15406604.6 22087342.9 14581102.4 16517642.6 21465590.9 24061157.3 11767252.5 14156176.9 17479432.1 17106766.3 20665994.8 14400856.8 13560901.4 20277402 6356004.4 20431051.1 12753850.8 36521397.4 4622747.9 14910410 14161137.2 0 22842162.7 14560412.9 19895158.8 13090184 16045472.6 10911855.1 22272139.9 17929090.2 15393830 15486740.5 9940690.2 19438397.5 18093179 17109283.7 16622309.9 14931868.2 9262775.6 14521109.1 7343513.2 15875600.5 8727001.5 12134485.7 15625150.1 18871581.3 13057790.8 11880461.9 19648078.2 23094783.1 11492807.9 12633794.3 21958233.8 9746700.4 9510380.2 12649217.4 12293212.9 16066547.6 14320357.1 23869063.5 15851326.6 13457893.7 15913847.6 10967565.4 16005051.8 23361139.3 13158703.6 20349602.4 8643080.7 19959458.4 25663764.8 18030180.8 10778743.6 13114591.8 18973822.6 12019755.8 37939882.4 11056339.8 25230208.8 7856590.4 18701853.4 19526001 13048488.2 14370930.9 15812659.5 14836835.2 15065012.4 32397653.2 15422315.3 12663479.5 10617040 11093019.2 31822273.4 9796974.8 9406087.8 7811257 15038963.9 10698933.8 12537280.5 15302159.8 22230553.1 22311926.2 10594563.8 14296021.3 19876978.4 21560786.5 14758059.8 16093486.6 16811988.7 23498002.4 13186743.1 10585621.1 15793000.3 8807503.6 20061006.8 6735165.5 17183208.5 14699480.7 0 14714226.5 15909863.2 31218207 12982127.9 12972884.7 12621350.5 11254336.2 22314725.7 15170471.9 15577816.6 13519870.7 15648549.7 659.2575_47.9 C08871;C10722;C12165;C12166;C12178 Labriformin;Melicopicine;3-O-Acetylhamayne;1-O-Acetyllycorine;3-Epimacronine M+ACN+H;2M+H;2M+H;2M+H;2M+H Multiple NA;NA;NA;NA;NA 659.2575 47.9 4;4;4;4;4 659.2833_27.7 2417533.5 1606955.3 0 0 10907213.6 2986731.8 2245714.4 3021971 5767683.1 11252189.5 1613186.7 6015867.1 3426621.8 4336899.4 8138079.1 3214258.4 7013021.4 4068431.8 2333832.3 4988746.5 12149642 3855052.3 4046480.8 3166087.9 5826711.9 0 0 2882565.8 4776207.4 3115334 4153054.3 3462410 2322046.9 7151352.6 12877510 2734806.5 3291741.7 6712792.7 4451391.2 3521010.5 0 2269769.4 1904115.9 2872725.4 2059401.6 0 3106159.1 5795899.4 0 0 0 0 0 0 2333580.4 2311341.1 9075344 2646907.2 2930514.3 5914032.4 3727718.2 2240407 2789526.1 976091.8 2951797.3 0 2463004.7 6957502.7 5420860.8 4970336.2 6070412.8 3882751.2 5894413.8 3209852.2 0 0 2538063.6 1892441.1 8141724.6 3096958.9 8907019.4 2435891.2 11051656.1 2323587.8 0 4747640.1 12243301.6 5593752.6 3354666.1 4459801.3 4831641.5 2523856 2701591.8 9417627.2 7480461.1 5914563.1 2627814.4 0 0 1054218.8 0 0 0 2919208.2 3025609.2 10995062.9 5573466.9 2893207.6 6868284 3886342.8 5569171.9 8050523.6 8630567.9 8823024.7 3328106.4 5515921 2076151.1 2213168.4 0 5967705.6 2329975.1 1049000 0 0 0 3136692.5 0 10337721.4 0 6069735.6 4231428.5 2333184.9 3007178.4 2867130.7 8021270.3 3291239 9343790.1 12253809.7 2955371.8 2119916.5 6101167.8 2539593 2438723.4 6662741.3 0 5406381.5 0 0 0 0 0 0 8546245.4 6864348.2 1203172.4 3484386.1 4502400.5 3329557.3 2602659.1 6228384.8 3257438.5 10088308.8 0 4882618.1 6874602.7 3008968.3 6883247 2321566.2 1697394.8 7450214.1 7887594.2 0 2895248.8 0 0 1677028.7 2926212.7 0 2896093.1 3980025.6 5463938.1 2044598.3 7037077.7 2929001.2 2289233.2 2248159.3 0 2333809.8 8347899.2 2529505.8 0 1516162.3 2136743 12692773.5 8630403.4 3835575.1 0 0 1181305.1 364396 0 0 2458107.2 0 3191435 4755104.6 11049949.7 2877856.1 8368852.8 5629323.9 3808787.3 9901084.5 1247779.8 3360672 2037685.6 2306379.2 0 2942519.6 6600570.3 2949444.7 10261864.3 3271207 0 0 2470165.4 0 3748411.3 6301112.9 3652443 5474332.6 6151245.7 7755632.3 3092801.3 11006644.7 0 7856700.9 2070667.9 3165332.5 4606248.2 6270408.5 4935634.6 3045212.2 3286033.4 0 0 425813.5 0 659.2833_27.7 C01737;C09981;C15652 Neomycin B;Fradiomycin B;Framycetin;Zearalenone;Neomycin C M+2Na-H;2M+Na;M+2Na-H Multiple InChIKey=PGBHMTALBVVCIT-VCIWKGPPSA-N;InChIKey=MBMQEIFVQACCCH-XVNBXDOJNA-N;NA 659.2833 27.7 4;4;4 659.2886_24.1 4360945.9 2316244.9 0 0 7871646.2 6999462 6118369.3 7679586.6 9251822.9 7669159.2 4117147.2 8403668.7 8991618.4 9590428.7 8973297.9 6719027.1 9982741.6 10133553 4566772.2 11095173.5 11839261.9 9177105.9 9118938.4 6653771.2 8827920 0 0 6980714.4 9130693.3 12735792.9 8496238.1 7105627.5 4996349.4 11586857.9 10743037.7 6770884.9 7163918.1 7291710.2 6668360.1 7272235.9 4843966.5 5402538.7 6040446 7621954.3 5982724.8 0 5751025.3 4405751.1 0 0 0 0 0 0 6252601.9 7453200.1 10221125.7 7222326.7 7502385.5 7414514.3 8442588.1 9085671.5 7010350.8 10712121.8 7733878.8 11348581 7754567.2 5695888.3 8262333.1 12994140.1 6968136.3 9210181.3 6133616 9308879.9 0 0 6774758.1 4968021.6 10078128.2 9395814.8 7063472.7 7279190 8563164.7 5335134.8 0 6079817 8094587 7116791.2 8058349.2 5073742 4867488.3 5568513.2 5328005.4 10485883.2 5022785.4 7417792.3 5597666.2 0 0 2442059.7 0 0 0 7738142.2 8136221.2 7241934.1 7533400.1 6761450 6765000.4 7178880.6 6823759 7405357.6 7406185.7 7760984.7 6432583.1 6519275.8 5129088.3 5597013.1 8907248.5 7069684.4 5794762.8 4693042.5 7233932.2 0 8866983.8 6590175.1 0 9702226.1 7407439.9 6569404.8 6559216.6 6017409.2 7673122.1 6924780.4 8391304.6 7429535.1 8185824.1 21220136.4 7295637.8 7605995.9 6723063.1 6639565.5 6639851.4 6892437.3 6789226.1 7953866.3 0 0 0 0 0 0 5827930.5 6309839.8 3981913.2 7432941.7 6919075.5 9084024.8 4796022.9 6522872.9 5990091.4 6852630.9 9632892 9479357.8 6027499.3 5875409.1 6257633 5193740.1 3965956.9 8586476.6 8292842.8 7095024.3 6862107 0 0 4164381.6 7455426.8 10092891.1 7621050.5 10974677.4 6851565.2 5603482.7 10651505.9 10193042.4 6907292.9 7300272 0 7885904 13021788.4 7866656.4 6693658.4 12194390.8 6061156.7 8137002.3 8993551.1 8016509.2 0 0 1979659.6 3626745 0 0 7099328.5 18766080.4 9305298.4 7442386.8 7813802.2 8635990 7001878 5486867 8783793 6626418.9 5429737.5 8358987 6638104.3 6779984.8 0 8041134.5 7761506.5 7343391.3 7879240 7141638.1 0 0 7272084.6 10132291.7 4447014.8 5844949.1 7570611.4 6364521.5 8645465.8 6080080.5 7643921.6 9827444.6 0 7748774.1 5286391 8088301.7 8537122.6 6957691.5 7103246 8131598.7 7392224.6 0 0 3121186 5022864.1 659.2886_24.1 C01737;C07415;C09981;C15652 Neomycin B;Fradiomycin B;Framycetin;Paroxetine;Zearalenone;Neomycin C M+2Na-H;2M+H;2M+Na;M+2Na-H Multiple InChIKey=PGBHMTALBVVCIT-VCIWKGPPSA-N;InChIKey=AHOUBRCZNHFOSL-YOEHRIQHSA-N;InChIKey=MBMQEIFVQACCCH-XVNBXDOJNA-N;NA 659.2886 24.1 4;4;4;4 659.4132_39.5 0 9641985.8 19221987.8 0 5628758.8 9137379.3 5548400.3 4517779.1 8716653.9 3593092.4 3764854.8 5542825.9 5204164.2 8495897.3 5730851.5 4118758.7 3983921.7 6969019.2 12183626.4 5314091.1 3642344 12479796.4 5161801 5678932.6 10214116.9 0 5369811.4 10490465.9 5319475.3 10525624.2 7057519.5 10763588 5214628.9 3326882.7 18534924.4 1560213.8 6826989.7 8218648 12355988.4 6833753.1 5290911.1 6825854.5 6143230.3 3207539.4 10450720.7 8695821.7 4416512.8 7185579.8 7171182 0 0 0 11102887.5 22515651.1 6163235.6 6076656.4 4297648.3 6233930.8 4966035.8 5553067.3 12311157.4 16883999 7258090.5 5678636.3 11679914.8 6698720.8 6077382.4 3959665.8 5527173.2 5802668.3 7313454.2 6010724.7 5014939.6 0 14224275.8 8639061.2 6166016.1 4572947.1 9449714.6 4255976.3 7980484.5 3741642 7307596.9 3407181.4 6529352.7 5433286.9 10955061.1 4199685.5 8847772.8 3094767.7 8928430.1 5478871.8 5915334.1 6526839.9 2406134.8 9482689.8 6778258.3 10230350.2 0 0 3393480.5 10807436 11460673.7 7332737.4 6499522 4114530.1 6969264.2 7056763.6 6821269.9 9189988.6 12321552.6 6944658.3 12631576 9531852.5 6701781.9 7554459.3 6577751.7 5580326.1 7963292 3002311.7 6789359.9 9702447.2 12265660.8 5952769.4 3574832.7 3080810.6 18733916.6 8024748.9 3951769.5 5379987.3 4365941.9 4518127.1 10565319.2 7794042 4888822.2 3817730.6 4653248.8 0 4019923.8 5299195 6476703 7771683.6 3169313.1 5798106 7571503.1 8200316 8560975.6 21054439.3 0 25206822.6 15690388.2 0 11945603.3 5419649.6 7014733.7 6687487.1 4181713.3 4754617.3 4075042.3 6627466 9241938.9 6606254 6647097 4765780.9 13805933.5 11710436.1 5000597.4 6943524.3 3365978.9 5538442.6 3874264.1 4570232.1 8569874.3 0 0 0 6016301.6 6510198.2 6310518.2 8359447.2 8507975.5 6312772.4 6698043.4 6142583.3 6391737.4 7002228.5 10738789.7 2808725.6 5438439.8 6003027.9 5695412.3 5453402.6 6064125.9 6491588.1 12773274.1 8047053.6 8585920.4 7235737.5 9602119.1 0 9798691.8 7784193.3 8208448.2 11566330.1 6430115 8102097.9 5691874.3 8398580 9217741.3 4560394.8 861986.9 3235190.1 13289809.5 9145115.8 6699774 3533341.5 9110989.8 5767490.4 4444684.2 4251718.9 8284942.4 4990549.2 11450505.8 0 8005287.8 18159355 0 6383164.8 3907626.4 6641452.7 6971363.2 7182045.2 4929894.3 4732363.5 0 0 6092742.3 15863580.2 9803889.6 5086404.9 1425603.7 12071392.4 3302660.8 5485937.4 0 0 4913114.8 659.4132_39.5 - - - - - 659.4132 39.5 4 659.5423_27.8 7914478.6 1143136.3 3238674.4 0 2531679.8 2685321.7 0 7361119.3 1254615.7 0 3436208.9 2576450.1 4082697.7 2802934 3544481.5 7982349.1 9941582.5 4665954.7 0 7277307.3 2548198.9 0 1707606.6 3625604.9 3692692.8 0 0 0 0 5881115.3 11973878.7 8358001.7 6982729.1 0 0 5431175.6 3645612.3 5564198.5 1835810.9 9571364.3 1498338.4 3808532.1 3357912.5 9181640.2 3163431.3 2207417.5 11599195.9 2807709 4077871.1 5367103.2 2640906.6 826806.8 5814412.1 0 5625571.3 0 397296.7 2456825.6 0 3229415.9 2517985.4 0 0 3792272.1 0 3145643.8 4068119.5 12878092.5 0 5087965.7 0 3294078.5 3123638.9 0 0 0 4652742.1 0 4073443.3 3392237.4 0 0 0 3677679 2056486.7 6702513.8 3074112.8 7141795.4 4351370.1 10461241.2 3810088.5 0 4670421.8 0 3216525.2 5397563.6 3594285.1 12473987.8 4087433.9 4045605.7 1956137.2 1069552 11107778.2 11559673.5 5598318.5 13117043.9 3759939.8 5272908.9 2573497.2 4714859 0 8287080.1 3148355.9 3604630.9 0 2396244 4155094.9 4982661.3 4774538.3 1323371.7 1828349.3 0 0 3561555.3 0 11296268 0 3218734.6 2199880.7 5546307.1 2193694.9 0 4114709.1 3228399.6 3341147.5 0 5185419.3 0 5250716.9 3015995.9 3212376.4 3237135 3745583 5922628.3 4352023.8 4964350.4 0 0 0 0 0 2412780.7 0 0 0 2865470.7 0 2954507.1 3837904 2337453.6 0 4076357.8 0 2427538.4 2932319.5 0 3317665.3 3469252.2 0 0 3497207.8 0 0 0 5844734.4 0 3968811.5 3560988.1 11034478.5 7164941.8 0 2738255.5 3585132.5 2635623.1 3309536.9 2821725.6 10994010.1 0 6404136.9 2888378 8461268.1 4189195.4 9402185.6 6264230.7 13811470.2 4233659.7 0 0 7141305.2 2029767 3829802.3 0 3070241.3 0 4019184.6 0 3494267.4 4932356.5 3617282.9 0 4016845.7 2561270.3 1879799.8 0 6732335.6 3744378 6719688.1 2696969.7 3963493.2 3070139.7 5065092.8 3957068.2 9181608 19451469.2 4110810.6 0 0 6310298.9 6913330.1 0 3191314.4 1842627.2 5174745.8 6202381.3 0 5666571.5 2915387.6 3309431.7 5162381 5744655.3 4033220.4 3210736.4 5311309.1 2548976.8 6141663.7 4713466.3 5805646.7 659.5423_27.8 C07861 Tridihexethyl 2M+Na Unique InChIKey=NPRHVSBSZMAEIN-UHFFFAOYSA-N 659.5423 27.8 4 659.5727_55.4 0 0 0 0 0 1659389.3 1983158 1163109.5 1273235.8 870573.1 2231917.9 0 759210 8415774 1958245.4 1492058.4 1543431.2 0 6322095.8 1606409.8 0 1054057.9 1493150.5 624990.2 0 0 485507.9 1632995.8 1902039.1 2682625.8 2143877.1 2190273.6 2015771.5 0 2383447.9 1850500 2610993 0 0 0 1485065.7 1429182.6 924584.1 1425801.7 0 0 1722656 0 0 0 0 0 0 0 1971418.5 1321087.2 905474.6 1297745.3 0 1507160.6 0 0 3574178.6 1627689.8 1309991.7 2004850.5 0 0 1493023.2 0 1224759.9 0 0 1184478.9 0 0 1835638 1256034.7 1882144.1 1883690.3 1437702.7 0 1874870.7 1721118.2 1301035.2 1443103 1205260.4 1697178.5 1700165.2 2661039.7 11500340.8 1181178.3 0 1760898.9 0 1757579.7 0 0 0 0 0 0 0 1914096.7 0 5431517.2 0 1440262.1 0 1748535.8 0 1539709.5 0 0 1694071.1 0 1776933.7 1613427.9 1739899.3 1451479.8 0 0 1824247.5 10859434.2 0 1689592.8 1511967.5 1525313 1593851.5 0 1571802.8 1286120.2 0 1643517.7 1620021.1 0 4832088.4 0 1570903.7 0 0 0 2336815.9 1530708.5 0 0 0 0 0 0 0 0 1731308.9 1667090.7 1987138.6 1869567.6 1199856.7 0 682036.6 0 1525987.7 1990992.5 1735191.3 1718238.4 0 1405604.9 0 2437095.4 1109607 1405562 2760404.6 1793327.1 0 2660238.5 0 0 2478211.8 0 1535817.6 0 1071911.8 0 1869046.1 1355816.3 0 2418048.8 3662625.5 1639515.7 1080037.6 0 0 1337774.1 0 0 0 515645.5 1497032.5 8278452.6 0 0 0 0 0 0 0 1718108.5 1381007.4 0 1299799.7 1177042.5 0 0 0 0 0 2579251.9 0 1162610.6 2085147.6 2919567.7 0 0 0 0 1802405.6 0 1814334.5 0 2076013.1 1916019.6 1468349.6 2132990.3 2494582.7 2069834.5 0 2360619.1 1213484.5 0 0 0 0 0 1837276.8 0 0 0 0 659.5727_55.4 C10768;C13845 (-)-Jamine;Homoormosanine;13-Di-(octadec-9Z-enoyl)-1-cyano-2-methylene-propane-13-diol 2M+H;M+NH4 Multiple NA;NA 659.5727 55.4 4;4 659.9301_65.3 0 0 0 2908916.9 1827987.7 491003.8 804543.6 626373.8 0 0 1599685.9 0 0 0 0 0 0 2083251.7 0 0 597692 0 0 0 0 0 0 0 10622226.6 0 0 0 0 533586.5 0 0 4449712.7 3586876.6 0 0 0 0 0 0 14272967.8 0 2575971.5 2606264.5 1072713.8 0 2447259 515234.6 0 592857.1 1330886 0 0 11016642.1 1034477.5 0 5273017 0 0 0 0 0 829180 2087379.7 0 16143907.8 1851688 0 1316561.9 1359611 1609982 1239624.8 8287537.6 3810057.9 0 0 0 6493536.4 0 0 0 932941.3 0 1741763.2 1413525.7 0 0 1018181.6 0 0 0 1393183.9 0 0 0 0 4360907.4 0 0 0 3765263.2 2423275.2 505841.9 15069724.3 0 0 0 0 10057653.1 0 2661847.1 734948.9 0 0 0 962006.6 0 0 0 984876 828979.7 3350341.2 0 1275497.3 0 0 0 0 0 0 0 0 969284.9 0 0 921631.2 1144414 0 7797597.3 2403012.6 0 0 2348954.4 1587693.8 0 4254370.5 18977560.3 0 0 0 0 0 1425478.2 0 2186443.6 603098.7 2835419.4 1061833.9 1844691.4 0 0 4824559.7 1484926 0 0 2520177.2 1456300.2 0 0 0 0 3744737.5 0 0 0 612396.4 4976332 0 0 0 2579568.7 0 0 4824209.9 0 1721337.2 0 0 0 0 0 1622229.1 0 0 0 7993220.2 0 0 13805597.8 0 0 2504927.3 0 0 578446.3 0 2531553.3 0 0 0 0 0 0 0 2524103.3 0 7281777.9 0 6136126.4 0 0 1333530.9 0 0 0 0 7353972.9 3462456 0 0 0 0 1698400.1 0 2096134.1 0 0 5494863.2 0 0 0 1023079 0 659.9301_65.3 - - - - - 659.9301 65.3 4 660.1638_30.9 0 0 0 0 0 0 0 0 0 0 0 0 0 1830244.8 0 0 0 0 5010522.5 1989168 0 0 0 0 0 4431812.3 0 0 3682437.3 0 1561942.1 0 0 0 0 0 0 0 0 1712407.3 0 1657275.1 1895138.3 0 0 0 2547141.1 0 0 0 0 0 0 0 577305.8 1845495.7 1887280.2 966415.7 1805488.2 2616371.9 3151643.6 0 1985222.8 1124188.3 3278427.3 0 2875222.8 0 2112223.7 669174.1 0 0 2525737.9 0 0 0 0 3292158.8 2560270.3 1507777.8 0 1096687.5 0 0 1738347.4 1071695.5 1797581.1 1581980.1 0 0 0 762640.4 0 0 2603822.4 4936883 2945647.2 0 0 0 0 0 0 1130486 1844443.9 2204899.9 0 3112913.1 1605027 2473741.8 1762046.3 1588302.4 3368224.6 0 0 3179478.4 0 0 2914787.1 3075369.9 1529505.9 0 2269123.9 0 1932207.9 2355904 0 0 0 1274362 629245.4 1733239.7 0 1935785.1 2327651.6 0 1590532.3 0 1483100.7 586366.8 708906.4 2956308.3 1218113.8 0 0 4441076 0 0 0 0 0 0 4280815.9 477754 0 0 0 955915.7 0 1884060 3421024.2 862395 0 4763484.8 3090642.7 0 2028052.9 1441998.8 0 0 1682195.2 0 5056554 0 0 0 0 1471330.6 2023890.3 2689624.9 0 2022080.8 1670178.6 2482284.7 2775919.5 0 1286422.4 0 3383474.1 1220697.9 669850.9 1312517.7 2107507 2523332.6 2704883.8 1498024.1 0 0 0 0 0 0 3229190 4566357.9 3005033.4 4425749.1 1105069.3 1077246.4 2887394.3 0 0 0 1050941.4 1524489.9 1437815.8 1643077.7 3455121.2 2413012.1 2020965.4 2882712.8 2475679.8 1893212.9 0 0 867291.5 1682389.9 0 0 1717125 3300202.6 2405700.1 0 975661.4 1061020.6 0 2926241.7 485759 1083331.9 0 0 0 3895252.3 1160366 0 0 0 0 660.1638_30.9 C15466 N-(6-Oxo-6H-dibenzobdpyran-3-yl)maleamic acid 2M+ACN+H Unique NA 660.1638 30.9 4 660.2585_48.1 1690053.2 1117120.4 1391780.6 1403504.6 1693474.7 2512074.6 1483509.6 2815869 1417247.5 2205095.5 2537582.6 1904316.2 2875360.3 1129851.5 1799136.3 1324816.5 698764.1 2628490.3 3863478.1 1401533.8 1319419.7 2123274.2 1392349.3 2210509.1 1171748.2 1424716.5 1634765 2519822.1 1816060.2 2340459.9 1798554.4 3140686.1 1163590.7 960074.7 2000184.7 1151477.8 2617271.5 851811 871918.9 2597434.9 1135709.1 1943678.5 842778.8 1410533 2964918.8 2034823.1 1544661 1046934.7 1625435.3 1350571.6 794608.7 1153567.1 1598566.8 1662726.6 3267662.6 2922568.7 1992485.8 2200439.9 1146036.9 1856482.3 1853274.8 2213342.6 1882282.4 3142156.8 1758320.9 1751488.5 1835415.2 1406926 1155671.2 1054709.9 2772716.5 917662.8 1059113.4 886084.7 1675214.3 1885801.2 962042.9 1039362.4 1851963.2 2424251.8 2001655.9 2251169.7 4566512.8 1321585.6 2475211.6 1807153.2 1990817.8 1059041 2617461 1161201.6 1378356.4 1824793.7 1001661.5 839621.7 1296777.7 2008424.4 1334294.5 1412293.3 1602458.8 1275958.4 1142955.7 1598223.6 1472648.5 1059074.5 2194902.4 1537118.7 1628132 1477607.3 1465924.5 3104595.3 1481298.9 4147230.3 1559658.2 1555030.8 2521795.1 1748240.3 2147970 1961376.8 2779422.1 2428203.9 2051853.9 1975836.2 2055737.8 1253030.9 2323847.7 2079058.7 0 1588400 1754064.7 2877391.6 554848.4 2321116.5 1760804.9 4052351.9 645104.1 2123251 1495908.6 0 2194120.9 1497477.1 2488780.7 1490567.1 1859553.3 1156847.1 2675507.2 1922097.4 1571075.7 0 1347519.2 1321754.6 2141797.1 1761476.3 1428769.8 1727751.3 0 1664753.7 1265734.8 1818258.4 1361304.8 1836048.6 1819682.7 2791928.8 1857759.9 1398423.6 3064162.1 4172040.9 1165120.3 1397805 1660118.9 654518.7 1362428.8 2168283.2 1353603.3 2069742.4 1818032.6 2975521.6 1449352.1 1513888.7 1688788.5 1034820.2 1558539.9 2041475.2 1054422.5 2928867.4 839092.3 1492943.5 2610752 997944.9 1915758.9 928556.9 2192006.2 1260647.8 3067190.3 1070076.2 2609691 1108423.4 1726771.9 0 1317781.3 1439166.3 1423118.3 3309178.7 1192737.7 1355965.7 1727967.7 1461202.3 1273538.9 1046049 1987019.7 943147.5 725134.3 635401.5 1670567 1184819.5 1519923.5 1644860 3374310.1 2227052.4 1868020.9 1709056.8 2013408.2 1846558.2 1854341.8 1865597.3 2399310 3783137.2 1314792.4 1295989.5 1938864.6 917787.2 2648735.2 861776.6 1814536.8 2264413.5 0 1878201.4 1913474.1 3962348.2 1440881.4 1715678.8 1536635.5 1500413.2 2240385.8 1868050 1708221.3 1452614.1 1939935.7 660.2585_48.1 C15360 Evadol hydrochloride;2-Amino-12-bis(p-methoxyphenyl)ethanol hydrochloride;beta-Amino-4-methoxy-alpha-(4-methoxyphenyl)benzeneethanol hydrochloride 2M+ACN+H Unique NA 660.2585 48.1 4 660.2894_24.3 0 2548503.3 0 0 735676.7 323903.3 442021.1 1099606 909227.4 0 259339.7 533901.7 1173345.9 1119046.7 666123.4 689090.3 949303.1 965530.3 0 1476530.8 870721.9 1027515 650052.4 259946.8 788684.7 0 0 0 1043023.3 456783.6 1090666.7 828036 635914.7 981588.6 1153377.2 605401.2 888111.1 849969.6 802411.7 591040 181067.4 427128.3 343965.6 609240.3 226359.8 0 411226.6 183529.4 0 0 0 0 0 0 0 445672.2 736152.5 798207.3 896343.4 0 738583.1 1411021.5 482730.6 904918.2 632205.9 679742.8 565556.1 740657.8 437148.7 792872.4 590832.7 826778.5 511556.9 860534.4 0 0 434663.6 604585 636131.9 493236.4 1413959.1 649631.6 1056668.9 689231.3 194005.8 2356885.9 609384.9 883153.9 884409.4 472274.6 850483.5 436887.7 575525.6 857695.5 915065.9 0 318555.9 0 0 0 0 0 0 590173.5 506170.1 0 794902.2 0 687106 1126691.2 650139 1221503 882242.9 1019068.8 580233.3 831381.8 0 546496.9 745863.4 745781 696329.3 0 668745.9 0 543142.8 660288.6 0 859424.3 0 0 755184.5 379863.3 605274.6 664468.1 1029338.2 780382 707843 3184352.7 677796 633410.5 533180.2 823910.4 657529.5 519447.5 438948.3 596662.4 0 0 0 0 0 0 0 746704.2 222131.4 1001878.7 438479.1 968181.6 329856.6 732676.5 544313.9 811562.2 455103.4 899430.9 452840.9 0 465635.4 330776.3 487467.5 1023485.6 824195.5 545553.7 701399.1 0 0 0 593598.3 1057937.4 1090857.4 1135639.1 227090.8 1596381.2 710769 637062 797951.1 2156154.6 652528.5 512148.3 741474.3 789005.8 342217.8 1087858.5 225066.4 559164.8 1375272.7 450735.2 0 0 0 0 0 0 724144.8 511029.7 903621.4 594756.9 599961.2 747056.8 596161.6 523848 801825.9 523629.3 3428850.3 691580.6 570440.7 736179.3 0 742272.4 834388.2 742197 964585.2 983937.4 0 0 519886 724522.7 496486.3 545697.9 688796 664251.1 885689.4 564066.2 709787.6 869983.8 0 673259.8 623672.8 714097.5 594378.8 595268.9 851433.4 753374.8 713857.1 0 0 0 0 660.2894_24.3 C17909 Cannabisin E M+NH4 Unique NA 660.2894 24.3 4 660.4172_39.3 0 0 0 0 83704.9 185282.3 2045989.1 28177 2607388.1 0 1367435.9 856446.1 5120782 3755360.7 307361.5 715702.7 0 954259.2 1309807.7 1202246.7 4791899.9 4277064.9 1561796.7 761698.6 115742.9 6321032.5 0 687546.8 4792525.2 1361601.9 466106.2 784525.1 590872.1 0 2789240.2 210791.1 263309.9 2337309.2 304747 2513889.5 0 1693998.3 127842.3 2677940.2 0 2499772.8 0 20457 8652875.7 0 680375.9 0 6170220.9 0 3497862.2 1302411.5 1433743.3 424017.8 1421783.4 488550.4 1483384.6 658499.6 510929 1023136.2 989814.4 550881.6 1172512.3 2113415.7 443274 524726.2 633105.3 1190854.1 351701.8 2699674.8 0 0 518447.7 404301.8 5564176.1 2573756.8 3179738.9 3159691.6 658673.8 3612881.6 12078921.6 435759.8 485530.7 1324260.6 460265 328115.6 596847.4 3487977.3 0 0 375184.3 687386.5 588124.6 464719.4 0 0 0 0 0 722077 3041045.7 123078.1 983856.4 553197.6 2089886.5 861489.2 1400201.8 4245644.9 954102.6 630888.2 825262 5647341.4 565139.3 2054986.6 719684.3 114198.3 281207.4 749606.5 964302.1 0 2331737.6 197830.1 946471.5 497917.9 978310.3 2191883.1 2498404.2 386421.3 4228938.1 783436.2 1102859.7 312947.3 1005310 0 154659 341639.5 484368 566491.7 3935344.8 278770.9 600422 317319.5 11254276.3 0 0 0 0 0 1320711 1603487.3 914984 430269.1 180049.3 1180704.6 145318.8 521807 602247.9 1631902.1 748344.7 82647.4 3449263.1 892165.3 1949.8 4359391.4 919738 165361.2 4379.6 3388001.2 469277.9 0 0 976501.5 1106074.7 3038835.3 1410698.3 618135.9 3840467.5 292057.2 321553.1 1649608.6 2752486.4 193733.4 3412919.1 3242777.9 1015857 446029.3 349491.7 201361.1 2673605.5 219996.8 2890750.5 425085.7 11211837.9 0 0 9156537.1 0 0 1281617.8 790191.8 415721.5 591836.4 309943.8 271435.6 525409.7 859107.1 0 270607.4 599919.9 1214336 1282206.1 266472.6 0 900191.4 668295.1 8014692.3 3432225.1 1436488.8 1588156.3 0 703771.3 1998816 876221.7 403936.3 246026.2 1450190.4 2975216.8 312087.1 165311.6 419472.8 0 0 1128079.4 6010617.4 641213 252675.6 3856986.9 732007 918549.9 0 0 0 0 660.4172_39.3 C18846 Mycinamicin IV M+H-2H2O Unique NA 660.4172 39.3 4 660.4262_43.9 0 616695.6 0 0 0 0 0 0 0 0 5581424.6 0 396412.6 0 0 0 0 0 1850231.9 0 0 0 0 3346944 0 0 0 2537455.5 0 5362797 0 0 1275499.5 0 0 1150299.7 1503620.1 0 1431728.7 241886.6 975318.3 0 2598492.3 0 0 0 0 0 129188 0 365151.5 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 338197.2 284274.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3602902.1 0 1326240.5 2035911.6 0 0 0 2461559.9 0 2442118 0 0 0 0 2448833.8 0 0 0 0 4095704.1 0 4507755.3 0 591579.1 91328.3 3326424 1519243.9 0 509924 1277448.3 7236373.5 0 0 0 0 15340.8 0 49188.6 1959593.2 2611800 0 1398417.5 0 0 105759.6 0 2376751.6 0 1279918.5 0 5370994.4 3242674.9 0 0 1037300.5 1526643 260765.2 562688.2 4429729.8 0 8281.9 5147141.2 3944813.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7308299.5 0 0 0 4749170.3 0 0 0 0 0 0 0 1774356.9 0 0 0 0 0 0 0 0 0 0 1157952 0 0 0 0 0 1417712.9 0 8705097.3 4238226.1 2008406.8 0 762612.6 0 0 0 0 0 1055827.9 0 0 1885101.5 603133.2 561949.3 0 597953.6 0 660.4262_43.9 C13929;C20095 Argiotoxin 659;Argiopinin III M+H;M+H Multiple NA;NA 660.4262 43.9 3;3 660.5328_56 7165932.4 4778522.7 6977047.4 7217797.1 8076243.5 9485006.6 10011277.9 8685137.1 9766069.9 8262093.9 9601364.2 8636935.4 8757617.4 8760947.6 9301518.4 8910270.3 8541996.1 8908940.8 9740710.3 9105928.3 9799225.8 9504323.4 9366065.5 11488604.8 12280956.8 3033926.3 10434754 8353396.1 10772192 11353514.1 9015716.2 9688209.7 10071143.8 9391347.4 10791373.8 9481181.9 10218348.9 10958546.5 10860967.5 9176935.9 10778474.4 9501863.9 9983669.1 8716734.3 8808432.1 11206801.6 9282246.4 8097289.7 6288795.7 6571201.2 0 0 8723630.9 8196200.8 9294854.3 9912318.3 9843235.6 9016612.8 10136767.4 9877441.7 10004216.8 11017998.7 11092029.1 9080309.2 10707704 10480939.8 9479116.6 9257481.3 11175731.1 11188129.1 9734209 9089673.1 8288927.4 9045667 7676987.9 7630918.9 9433517.6 11293744.7 9625774.6 10391949.4 9668857.1 11689562.1 14545126.8 8096000.6 8799622.9 8631943.5 8996525 8948136.6 9821463.6 6837733.8 9746120.4 8352342.2 4085154.8 9283925.5 7034939.7 8696047.8 10225902.5 6287950.5 0 0 0 6833614 7248421.3 9840565.7 12691430.3 7351843.2 9939182.7 9006861.7 9453524.3 10865851.4 10539970.9 9451710.5 10476906.2 8593357.5 10204868.9 8036505.3 9137940.1 8593893.9 8965991.6 8600783.1 8174661.9 10825031.9 8969280 6422182.7 9488415.8 8513595.1 15788363.9 8796020.1 8737615 8773441.7 8747001.4 8312251.7 10431688.1 9976268.8 8454168.3 7872636.2 9554372.3 7297080.5 8705581.9 9388457.2 8453528.4 8822021.4 8881374 8052588.4 9303479.1 12698940.1 13189865.4 9927704.1 8716521.5 0 9717281.1 0 8063141 8194177.1 13934444.9 9197583.6 8478070.6 8294342.4 6534200.7 10207518.9 8508543.1 8852366.5 8252456.2 9517144.4 11478622.4 12208567.1 8878643.7 8368111.9 9821038 10136753.1 8885774.6 10001648.7 9039551.1 9567303.8 3301091.7 10045769 10384653.1 10520478.3 9058022.3 10325598.7 11555364.8 9493912.5 9085953 9650105.3 7945796.9 8933291.5 9239593.7 8598889.5 10503970.7 8475601.3 8451543.1 8340526.9 7921182.7 8297219 9583782.6 9428381.5 10822408.4 9175447.5 4301084.8 0 5756080.5 6168825.3 9565933.7 11063578.9 9933460.9 10073749.7 10462052 10392614.1 10024572.1 10347024 11269583.6 10843315 9998924.7 10564262 9387562.1 10449179.5 9292515.1 10280475 9485202.6 9867169.3 8981154.3 11689852.4 7100418.5 7082837.3 9743150.9 9419176.2 10139708.5 9251185.1 8339267.3 10185947.3 9244811.7 4582486.3 8553335.9 8389197 0 8348796 8064271.3 9341572 9367102.1 8867108.1 14633340 9141122.6 7812894.4 7505147.8 6176454.7 0 8710360.5 660.5328_56 - - - - - 660.5328 56 4 660.5557_28.5 8205860.7 4261603 7562070.1 8466886.3 6055590 3659654.5 2495229.2 11637945.9 1816295.6 11767872.2 0 3187773.2 8718077.8 3694615.3 4334851.5 8687459.7 10502331.8 4446394.5 0 7618002.5 5084723.7 1503517.5 2544768.6 3352495.1 5279124.4 8184579.4 8190599.9 0 0 0 11767924.5 9810201.6 0 3134972.6 0 0 4606237.3 4820171.4 4558884.3 6653150.8 3659295.2 3899973 4402952.1 8313966.1 4569704.4 3354717.9 14146804.3 5370143.1 16039651.7 9405449.9 5486074.3 0 7737258.7 0 6275195.4 0 5585757.4 5303393.4 0 4606687.6 4036546.7 0 0 5568229.8 3989555.5 4068531 4539716.6 4017329.4 3766218.6 5543771.8 2576407.9 10052337.6 2521428.1 1985890.7 6530399.1 19070026.9 3822884.8 2847404.1 7774386.1 4632974.9 0 4087571.2 0 6206581.8 2911982 5075465 4068421.7 6543484 7640859.3 7716345.6 3336660.7 0 4169534.9 0 11577190.7 8665375.1 10864954.1 8631348.2 8510724.1 5867011.9 5783229.2 7392395.9 11920945.7 0 7043991.7 14124172.8 4357749.6 11525603.6 9044595.7 7062328.1 3394314 8791242.1 4363633.4 3499501.8 0 2939890.8 10180636.8 0 6089984.6 4018143.3 7888091.8 0 4135585.1 6869878.6 3717160.4 14301793.6 0 4284150.1 1686017 8953163.4 2765954.1 0 4251469 6786041.1 2818465.3 0 6414019.7 0 0 5617369.2 3760267.8 3149833.1 5951851.6 5914803.6 3901840.2 8679330.9 4129094.5 3921779 2049605.8 5047369.6 0 10492987.2 0 1759868.5 0 3149550 2609859.2 8343733 3394795 8905506.1 3993357.3 3872620.6 0 3768692.2 290381.3 0 4124605.9 7811677 0 1871621.6 3671768.2 0 0 0 15392085.9 0 0 6390412.8 13020977.4 7292078.3 2642128.4 4540454.7 6750649.4 4407163.3 5944668.5 5140530.7 5629693.4 6987823.8 7872226.5 5017276.1 5672203.2 4913839.2 10734070.9 8148572.4 8212590.5 6602261.3 5691622.1 0 9255522.2 4784751.6 0 5852181.7 4940281.9 4231391.2 3116297 3591944.1 3579707 4699406.3 3998177.4 0 4516921.6 5660383.2 2604205 3731588.4 8182845.4 4525890.8 6339023.9 4351149.9 4783745.2 3825959.1 6179919.8 5626466.4 17353724.1 20526805.3 6942155.7 6409200.6 0 7913727.1 9662765.8 0 5154138.9 4148757.6 4383830.9 8317224.7 0 5787819.5 2847598.1 8407703.6 0 6022382 5948608 5082375.4 5408475.8 10118461 9074763.2 0 8095151.4 660.5557_28.5 - - - - - 660.5557 28.5 4 660.6136_50.5 0 0 0 595342 0 0 0 0 0 0 1391062.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 972329.3 1178428.6 0 0 3754098.3 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 1641511.3 0 0 0 0 0 0 0 0 2966578.9 0 0 0 0 0 0 512855.5 2192310 0 0 0 0 0 0 0 0 0 3132361.6 0 0 0 307199.9 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 929247.4 0 0 0 1913291.1 0 0 0 0 0 0 1024001.9 0 0 0 702541.4 3533422.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4900762.1 1600653.4 1694307.2 0 0 860668.5 0 4701115.3 0 0 0 1107865.2 3575472.5 1165500.1 0 0 0 1278627.4 0 0 0 0 0 2601466.9 835753.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4975296.8 0 3886434.9 0 0 0 0 0 0 0 1190751.4 0 0 1351456.7 0 0 0 0 0 0 0 0 0 0 0 0 0 869799.2 0 1065879.3 1220613.1 0 0 0 0 0 0 1604887.6 0 0 4786506.1 0 0 802118.5 2995815.3 0 0 0 660.6136_50.5 - - - - - 660.6136 50.5 4 660.9355_59.6 0 1240461.9 3017561.4 2128209.1 554574.7 0 0 0 0 0 0 0 0 575855 0 0 669611.8 873883.9 3298046.7 1317246.3 226566.8 0 0 0 77067.3 921854.3 1272888.6 482148.6 850210.3 0 0 0 523743 0 524397.6 0 962909 2104229.3 0 710842.7 0 305235.9 545861.6 162410.6 976739 0 915104.6 969581.8 1787832.5 981692.4 2428015.2 2174803.8 2590143.1 2794916.9 414557.1 452897.1 1037463.9 475712.9 0 0 0 0 0 0 0 0 3193687.7 0 1482744.1 236560.7 0 736841.8 827804.9 509827.9 1868961.5 2376268 0 0 414099.3 587320.3 388793.7 133608.2 0 0 0 368594.7 414855.1 0 673768.3 547855.3 0 457468.8 2007981.6 0 825033 0 686980.9 1998808.9 1109733.3 1099877.2 1285065.2 1579258.2 2253054.9 0 0 0 624914.2 1036280 1138122.7 376800.9 0 0 1507378.1 528733.3 0 643768.9 244864.6 0 0 322979.2 0 663530.4 303702.4 2816081 619941.5 646407.7 269023.2 493720 0 0 0 756822 658027.2 684739 655038.2 0 0 1352836.2 1964415.4 234927.5 0 577760.5 2215043.3 595043.8 584397.5 0 2844134.1 3178324.9 1611243.2 1150372.4 2048998.3 781098.8 0 0 0 0 1191742.4 0 1094635.2 505219.5 2289431.8 495790.9 175686.6 655431.6 0 565888.5 631292.7 646122.2 0 0 2684462.2 304932.4 0 2558185.4 321244.1 0 729641.9 546751.6 740692.9 730287.1 1016436.6 984072.5 0 626428.2 561181.8 672637.4 0 742513.2 0 1138340.5 686328.6 2515434.9 533317.4 376274.6 933948.1 0 3967617.8 2454013.4 895668.6 725633.7 1622306.2 1661003.9 648925.9 0 0 0 0 0 0 905473 455680.5 0 1152763.5 0 941870.9 4624865.9 550217.7 0 814911.4 2527727.9 521766.2 636705 2370356.3 1884599.4 548200.2 559233 0 0 0 508059.9 0 1966053.5 491625.9 530849.6 0 652025.2 926071.6 0 655091.4 504035 0 362856.3 0 1303344.9 1367066.8 771159.5 0 660.9355_59.6 - - - - - 660.9355 59.6 4 661.2758_48.2 886241.7 1236199.3 1412493.2 1579711.4 893326.8 1541580 6950196.6 1643502 1312138 1013053.8 3397272.2 539800.7 871623.5 1005379.2 6056981.1 138062.2 771100.8 2865874.8 2413340.3 622010.4 509794.6 307946.6 6043385.9 1590330 407388.2 2283730.4 1707895.2 1247531.4 1535565.6 4244891.9 432445.5 4555031 0 578221.5 0 0 2289244.4 380014.6 1184729.1 1825540.3 761800 934528.8 7093590.3 1075708.8 482871.2 2874900.1 102568.6 961276.2 1953780 2190521 1651067.7 1460748.8 0 0 3994184.4 3133401.8 619470.8 727385 1548314.3 439696.6 739369.1 6461974.4 4509496.3 1614737.2 1120536.6 1060357 570693.8 960684 1268224.7 879190.1 2252944.9 2067830.4 281050.3 1865142.9 2712223.5 0 591890.4 0 4144495.3 845809.8 1289810.1 1253566.1 0 1780562.5 1220871.5 451181.5 933436.9 676890 1138611 689326.5 1793411.1 2966786.1 340722.2 0 1117416 9460058.5 528811 1953508.9 920925.3 936856 3852869.5 704036.4 1861856 139740.4 1734190.8 5447367.3 1093716.8 739900.8 1348968.7 1603394.4 476771.7 608901.3 1254534.6 1702418.1 3630937.2 44392.1 3386516 580950.9 1661888.5 875578.4 0 1079647.8 7748231.8 1409859.6 715452.4 3197968.5 5079137 4482943.7 3430468.3 3439605 162806 269631.4 415044.5 3347516.6 103388 1376660.8 861101.2 0 1015861.6 4333438.2 1587760.6 619378.9 2239210.1 263840 4620741.3 1259433.1 0 1512045.2 0 6126100.6 2141502 0 5383061.3 661095.8 422428.8 401243.2 1888346.1 362800.4 1538236.9 373440.8 270074.4 4561542.8 1417865.9 678504.9 381037.9 1238115.3 1114087.2 4116129.8 361268.4 862272.3 941667.9 2384320.9 0 1226293 1744308.9 2381447 4655068.1 3189154.7 0 196100.9 1052457.6 1366429.2 7655227.6 2170258.6 400683.2 706224.6 2407266.1 1469137.9 0 690323.3 1062943.5 309611.1 4819862.1 388304.7 1960662.9 920888.3 0 0 0 3750503.8 1404068.3 2061477.9 3927554.3 2194054.6 1329018.6 1023220.7 897708.2 444847.1 1304350.3 1052443.1 0 0 975341.7 714140.9 1498486 1027086 2221752.6 3190349.3 487213.8 2231999 1342124.7 1050444.9 0 1518586.5 2128238.3 5078041.7 960698.2 3034088.8 1320189.6 1159115.1 1060029.6 470981.4 1513161.2 1014006.7 0 552799.8 1054861.6 11586615.7 1345523.7 1068410.1 664502 1641982.4 1324204.2 1882453.7 1420476.4 1032046.5 2254785.5 661.2758_48.2 C17533;C17571;C18476 Gambirtannine;5-Hydroxystreptomycin;Metconazole 2M+H;M+ACN+Na;2M+Na Multiple NA;NA;NA 661.2758 48.2 4;4;4 661.294_24 0 0 0 0 0 188914.9 0 0 0 0 0 0 0 448910 0 281375 410687.8 294829.3 0 0 463557.9 545050.9 0 562634.1 279103.5 0 0 174915.3 265918.7 213804.9 0 0 263010.5 373534.1 326416.9 2474095.5 0 1871179.2 0 0 0 0 0 0 0 0 127053.9 0 0 0 0 0 0 0 0 0 544283.1 321531.2 0 246696.4 221178.2 0 0 464670.4 972524.8 0 103740.2 498864.3 0 623809 0 283011.3 5341.2 431561.5 0 0 359367.4 0 0 0 0 0 421367.8 0 0 411023.4 0 371877.7 0 299271.6 1663801.5 0 464188.8 853188.3 48547.7 0 0 0 0 0 0 0 0 443177.5 0 0 0 640157.9 0 0 345267.8 0 386027.8 0 0 385854.4 0 0 0 0 386517.2 0 0 0 0 0 0 0 0 0 461140.8 0 344858.6 0 634376.5 174404.5 216656.9 0 690625.7 0 435106.9 200334.1 0 209038.9 0 0 0 0 0 0 0 0 0 0 0 269695.8 249383.3 269980.7 0 193430.6 774930.6 0 0 248369.8 0 0 197727.6 0 0 0 0 0 315497.1 0 0 0 0 1147808.1 0 437990 0 0 0 0 0 0 0 2751003.8 397382.6 0 0 403584.6 0 304512.3 0 452496.3 0 0 0 0 2795802.5 0 0 0 0 0 0 276424.6 0 157640.8 343217.8 0 0 440206.8 684012.4 1736926.7 0 302567.7 347437.3 0 0 150353.7 0 0 0 0 0 0 566050.7 319810.4 453790.2 0 291992.6 0 0 325327.7 0 0 0 310420.3 372846.9 0 0 0 492070.7 0 0 661.294_24 C18422 Pyributicarb 2M+H Unique NA 661.294 24 4 661.4362_41.6 0 0 0 0 1611195.9 5656253.8 2324261.8 1104295.5 1442253.4 1742664.7 0 4709164.2 1375366.8 1418094.6 672239.4 0 1141139.5 2040674.5 0 4449053.6 3821157.8 2201000.1 3389706.2 0 1697883.2 0 0 0 2956389.8 0 2725693.5 2901332.3 0 1518265.2 0 0 4425891.8 0 2517933.3 0 1083041 0 1232498.9 4604336.9 1323637.4 2749514 13655254.2 850845.6 0 0 0 10239753.2 0 0 0 2065899.7 0 0 711548.6 1442121.1 149662.5 2207659 0 2064637.5 0 0 0 1542486 1167605.7 1744144.3 2113317.9 343269.3 0 0 0 0 3867675.6 3213015 7063931.8 2105005.6 0 2645603.7 0 2337174.1 3067668.8 1033356 5464287.4 2104467.3 1724688.6 0 6007349.3 0 2469128.6 0 1045808 0 789579.9 0 0 0 0 0 0 0 8022814.9 0 8353936.5 0 1380228 0 3730422.7 0 1497883.5 0 0 0 0 0 5760882.7 0 0 546216.8 0 0 1855647.8 0 3656427.5 0 0 1639728.3 731258.4 0 0 2249364.1 0 0 0 0 823225.1 0 0 0 6515858.9 1552265.2 1079301.5 1517882.8 0 0 0 0 0 0 9880908.1 0 0 3243785 0 0 800204.9 1450641.9 0 0 0 1373252.9 0 0 939857.8 1679133.7 0 0 593498.1 0 0 0 0 4329634.5 0 350737.1 2432902.6 0 0 0 1640141 0 2457224.4 0 0 0 0 0 0 1399149.5 3259212.5 0 5998672.8 0 0 0 0 0 0 0 0 1852223.2 0 771979.7 1163577.5 1786312.7 0 0 0 0 0 0 150487.1 6393543.3 2218019.8 411631.2 2402517.7 2135713.2 0 1314027.2 0 0 1682993.6 0 0 2374885.7 2666425.8 9620164.6 0 0 3716289.4 1746370.1 0 523599.3 0 0 0 3979492.2 4580691.4 7217566.9 0 0 0 0 0 661.4362_41.6 C09153 12-O-Palmitoyl-16-hydroxyphorbol 13-acetate;Croton factor F1 M+H Unique NA 661.4362 41.6 3 661.5379_29 0 0 0 0 0 2759057.9 0 0 2692471.7 0 0 3077256 3246281.9 2458484.8 3867016.7 1861660.2 0 2996720.3 0 13470924.9 0 4779889.3 2922035 6169719.5 0 0 0 0 1849569.5 0 0 0 0 0 0 0 0 9268581.4 4003007.2 0 0 2248476 0 0 0 0 0 6016345.9 0 0 0 0 0 0 0 2345887 3592702.1 3311133.4 3071252.9 0 3298552.7 0 2548526.9 3197652.1 2872726.6 7113334.6 2971686.1 2861322.8 0 0 3242665.3 4023477.9 2475099.3 2569615.5 0 15194861.1 11255126.7 2678934.2 4315028.6 0 0 6710307.5 0 0 0 0 0 2799531.2 0 0 0 3080847.2 3031020.6 2011705.9 8352397.9 0 0 0 0 0 0 0 0 2826962 0 0 2177288.7 0 3412703.5 0 2714302.8 0 3005958.7 2065539.4 0 2862513.1 0 6773124.7 3156819.9 2739617.1 0 8656244.1 2440515.5 0 2881386.9 0 0 3223645.6 3551332.9 0 2964382.4 0 0 0 3464015 3385073.3 0 0 0 0 0 12625725.1 0 0 0 0 0 0 0 0 0 0 0 2681782.4 0 3038588.9 704003.5 4438888.9 6080366.2 0 1682897.6 4851929.2 3840558.4 2674450.7 2386257.7 0 9706697.9 7153036.2 1944875.8 4227838.8 3576954.3 2005350.6 2213366.4 0 0 3493552.7 6798302.7 4636291 6876039.1 6166739.1 1551468 4311858.1 3693328.9 4545174.5 4168772.4 3896043.6 1038299.6 5487591.9 4578968.7 5299467.3 4223069.1 16132198.4 5126878.9 5987033.8 5429794.6 6001023.1 0 0 0 0 0 0 3029496.6 2821765.5 0 2884067.2 0 0 0 0 0 2467352.3 0 0 0 0 0 0 0 0 3797825.7 0 0 0 0 0 0 0 0 0 3635093.6 2809989.3 0 0 0 0 2014935.4 0 0 0 0 12174514.6 0 0 0 0 0 661.5379_29 C05814 2-Octaprenyl-3-methyl-6-methoxy-14-benzoquinone M+H-2H2O Unique NA 661.5379 29 4 661.5585_29.1 7391734 12357247 2503322.6 0 9374126.8 0 0 5853557.9 0 0 6268430.1 0 20645688.8 0 0 6998610.3 4931972.1 0 0 4990463.6 0 0 0 6813315.8 0 3279061.7 0 4671920 0 0 7909897.2 5575979.8 6886503.1 0 0 7231907.7 4680676.9 0 0 0 0 9822216.3 20221940.7 12632985.4 0 0 6910005.1 16096425.9 0 0 5635527.3 0 0 0 9383819.6 0 0 0 0 0 0 0 16940665.1 8929490.7 0 0 11163728.5 8333863.4 0 0 0 23131020.6 0 0 0 0 0 10459297.8 5142178.8 0 0 0 0 0 0 9000625.6 0 0 4376351.7 0 0 3191973.8 0 0 4206710 6948857.7 4222834.9 0 0 5666136 0 0 0 0 5655333.1 11978525.6 1995298.3 3847098.6 0 6349499.6 0 10896190.7 6191212.6 0 0 0 6431605.5 4068488.3 0 0 10476609.7 0 0 0 0 5362011.6 0 0 4032959.6 6989070.9 0 0 0 16469337 0 0 3198474.5 0 0 14990521.4 0 3289461.1 17907056.9 13190813.6 0 10214370 16335780.8 0 0 0 0 0 0 0 0 0 0 0 0 4493341.9 0 0 6715020.3 0 0 0 17455080.9 0 0 0 0 0 0 0 6424782.5 0 0 0 4017413.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13531177.1 0 0 5518434.2 3539937.6 0 0 0 0 0 0 0 10228799.5 8690108.7 0 21727539.1 0 0 13713784.6 9445957.1 3114589 4012695.1 0 4766767.1 0 0 9924430.3 0 0 15841906.6 2968616.7 0 4975560 12248404.5 0 0 0 0 11109695.5 0 0 0 10353449.9 10201264.5 3897230.3 4107103.7 0 13166707.5 3989751.1 0 3822617.3 4364683.6 661.5585_29.1 - - - - - 661.5585 29.1 4 661.5698_55 856691.7 0 0 0 0 12637091.7 1496926.6 1730514.6 0 13637840.1 2069103.6 1687197.4 0 1544253.4 0 1097329 1401799.7 0 0 2049887.9 1292171.3 0 0 0 14781832.6 0 0 0 1483896.6 7409022 0 0 9725429.6 7858409.5 2019028.1 1778845.7 1739242.4 0 0 14950029.7 1952835.1 0 10876712.9 0 1242771.7 0 1798206.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5347328.3 1166706.1 13566569.3 0 0 1620304.2 15107587.2 0 0 0 0 0 0 0 0 1823408.6 1531996.7 6709512.1 0 0 1147586.4 0 0 0 10589867.1 0 1574871.9 0 0 1460322.5 13858039.5 1320343.5 0 0 0 0 0 0 0 0 0 0 0 0 0 1873202.3 0 0 0 0 2370868 0 0 0 0 2094597.1 0 9679805 0 0 0 0 0 2214343 3001226 0 2264006.6 0 0 13987548.3 2282748.1 0 1437143.4 0 0 0 1674693.5 0 0 2231637 1795977.4 0 0 0 0 0 0 0 3710800.7 14386674.7 2442707.7 2485286.3 0 2288058.1 9716100.9 2392416.2 0 0 0 0 2521883.5 0 2148020.9 2683177 0 2229817.9 2171553.2 0 0 2007622.7 0 0 0 2216519.4 0 0 0 0 0 0 1719508.5 2655392.8 0 0 0 0 0 0 0 0 2545571.7 0 2250015.2 14217287.7 0 0 0 0 0 0 0 0 1413790.3 0 1609801.5 11069126.2 0 0 0 0 0 0 11640286.6 0 0 0 1875141.8 0 0 0 0 0 0 0 0 0 5802594.9 0 0 1181836.1 1670278.3 0 0 0 0 0 6691733 0 0 1598068.3 0 0 17937412.9 0 0 661.5698_55 - - - - - 661.5698 55 4 661.8043_49.5 1082968.1 5889116.6 5778473.8 5921681.6 2242755.8 2155821.1 3124218.5 2228748.2 2897886.3 1465692.4 2769619.2 2218732 1706242.4 2599520.5 2423332.1 2078149.3 1964863.2 2452766 2139755.9 2099578.1 2467395.6 1857734.1 2616697.6 2621811.9 3074408.3 5571290.9 5543666.6 3583649.5 2293040.9 3073875.5 2156783.5 1994002 3571748.2 1954682 5528459.4 2083253.5 3000119.6 2634722.4 2886844 2040978.7 2091310.2 2763587.2 2568724.4 2403932 1024745.4 2393372.3 2031892.4 1763348.9 5890580.9 5385746.5 6557987.3 6592695.5 3642163.3 3091169 2547504.6 2583009.9 2430802.2 2960600.3 2108484.4 2276829.5 2412068.8 2446453.7 3535231.1 1395534.2 2819880.3 1951258.7 2599357.3 3458515.2 3803868.3 3376414.8 2106654.2 3929139.7 2863980.1 2188104 4528607.2 3661403.2 1402102.7 3486720.9 4029633.3 2209768.5 1977865.9 1328270.7 828048 1789658.8 1887551.4 2341453.1 1777371.9 1641473 2085479 5372525.8 1378430.7 2318072.3 5165564 1598352.1 2656227.2 1865364.7 3556815.1 6162909.9 5815165.9 6222077.2 5893607.4 5927141.8 5678165.9 4209768.7 2820064.1 2493393 1982710.5 2918868 3485242.6 1856933.7 2311191.9 1509257.2 2774373 2481243.3 2243928.2 1561402 3517483.6 1804026.8 2248759.2 2569154.1 1840972.4 2341917.7 2110064.9 6827417.8 2012164.9 1536593.7 0 2068687.9 2036108.8 1750235.8 3162466 2809744.3 1918342.5 2125061.7 2995639 1742517.8 1707525.9 0 2620947.9 2121226 2355562.7 1455019.7 2323064.5 2055759.9 1334523.6 1510144.6 5578309.8 4803106.2 5488147.8 5993487.8 4521601.7 4139799.8 3118319.1 1897638.8 1635591 2027686.4 3227685.2 2449382.1 4528526.6 1560393 1940651 1991335.9 2579442.8 3593071.3 2169365.4 3307115.9 3442885.7 1552490.3 3233094.9 2089465.3 1867170.8 2365963.1 2887990.3 6688766.9 6205200.7 2377404.5 2097239 1781227.8 1857770.8 2691795.5 3060586.7 2272849.3 2495026.5 2836748.4 2371799.5 2455670.5 1336742.9 2557339.2 1434355 2759357.6 2105438.8 2383278.6 1897395.4 1818363 2142507.5 2082903.9 5971042.1 5629709 6660079.9 6260441.6 5333565.3 5504595.8 2522046.3 2171588.6 2174754.9 1411392.8 2272782.2 2341958.8 3281212.6 3225487.5 2495932.9 2526469.6 4065467.8 2305391.6 3173872.6 2150033.9 2632670.6 1655331.2 2223057.5 2708380.5 2104352.4 2620103.8 5731016.9 5196045.9 2083877.5 1343863.7 2373814.8 2682809 2338789.1 1363367.6 1446016.8 4052210.2 1221549.6 2480393.3 0 1934920.1 2227722.8 1658438.6 3484469.2 2534322.1 2383049.2 2164452.7 2007988.2 6157585.5 4921766.6 6492545.3 1828118 661.8043_49.5 - - - - - 661.8043 49.5 4 662.1621_31.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 929539 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1347499 0 0 0 0 0 0 0 0 201790.5 1146820.6 0 0 0 0 0 0 0 0 2910951.6 0 0 0 0 0 0 0 975909.4 0 0 0 0 0 0 0 0 0 0 5497131.1 356572.9 1577544.2 1125060 535298.8 0 995190 0 0 1673237.4 0 0 0 0 0 0 2382784.5 0 0 874922.8 0 0 0 0 0 0 0 0 269747.8 0 0 0 0 0 0 3261497.5 0 0 0 347309.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1897069.6 0 0 0 0 0 562761 0 0 0 0 0 1973171.8 0 0 0 0 0 623423.1 0 0 0 0 1617812.6 0 0 0 0 323348.3 2760443.1 0 0 0 0 420373.3 0 0 0 0 0 0 0 950878.1 0 7860705 1495534.2 0 0 1054974.1 0 0 0 0 0 0 1434202 1034266.1 940374.4 1085542.6 1161894.4 679154.9 0 0 0 0 0 0 0 0 1865494.3 792685.4 0 0 0 0 673416.1 0 391997.5 0 0 0 0 1474962.3 0 0 0 0 662.1621_31.3 C20083;C20419 CMP-pseudaminic acid;CMP-NN-diacetyllegionaminate M+Na;M+Na Multiple NA;NA 662.1621 31.3 4;4 662.4258_54.9 0 3377423.3 2321071.6 2143516.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1704119.5 1412441.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1699429.1 4394783.2 230252.7 0 7419398 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6387337.6 0 0 0 0 0 338605.9 0 0 0 3624637.6 5308516 0 0 0 0 0 0 0 0 0 9903993.1 0 0 0 0 0 0 0 0 0 1421108.1 358252 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 722702.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6679259.7 0 0 0 985852.8 0 0 1294458.8 0 0 5038619.1 0 0 0 0 0 0 0 0 0 0 12822905.1 0 0 0 0 0 0 0 1589851.7 1241932.7 0 0 0 0 0 9243119.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1361000.6 632652.4 472856.2 589973.4 0 0 0 0 0 0 0 4358655.8 0 0 0 0 2189971.5 0 0 0 0 0 0 0 454098.3 656917.7 0 0 0 8497638.9 0 0 0 0 0 0 0 0 0 10209590.4 3303609.6 0 0 0 0 1356008.9 1610468.2 914781 0 662.4258_54.9 C16998 Pavoninin 1 M+H Unique NA 662.4258 54.9 3 662.5327_55.9 24059207.5 8339540.9 17109879.5 13530567.1 18521247.3 23444164.3 23213347.1 20930660.9 22644049.7 20646811 26872640.2 29241424.3 21947303.6 22049537.6 22843212.4 23518979.4 20824709.3 21982277.9 27638937.9 21677817 21403664 22066480.7 20557387.3 31003121.4 27331314 17109065.9 14891382.6 18839876.5 24312168.6 27375614.9 20864822.9 22383182.8 22668281.3 23899574.4 28315138.8 23570729.1 24385831.6 29802687.2 23463456 23024617.5 31644685.6 24508988.4 28548544.7 22441116.3 22540965.7 28496102.6 27385756.9 19212728.1 13162155.3 16047646.7 12762378.4 19258081.1 18053733.6 26080737.9 29771716.7 27509066.2 19360651.5 25036555.5 24355266.2 21751929.3 23465313.4 27620721.1 24163983.3 20850932.3 24337726.4 33576277.8 21865259.4 25608839.7 31434748.6 32530177.3 23232341.5 21694413.8 22626693.1 24965885.7 16752733.7 20686671.8 31314027.4 25555421.2 26256103.1 23893641.7 21917318.8 24330128.9 30234196 18308884.7 25158360.4 19020550.5 17535364.1 20728434.1 24994386.6 22347518.2 22054759.3 17759817.5 16815261.6 19963794.3 23511314.6 22325328.1 18288663.5 19385165.9 8437800.2 12728016.3 16788917.6 15097637 11227688.9 27209214.8 25836269.1 24284206.1 22222904.3 18758811.3 21604214.6 21766833.3 27530614.2 19863031.9 27608483.3 18691516.7 21875150.1 21928917.3 24338817.5 17077087.8 17548165.3 23177077.1 21160223.8 28344493.9 18654760.3 13536400.3 25378848.3 19140656.8 32556086 29421335.1 19387226.9 24138464 23523563.4 20298644.9 22348639.4 26268424.1 27691322.5 21218201.3 20424634.7 0 24379907 19541865.9 20568768.3 20354041.3 19924578.4 18083472.9 23300697.2 28926504.2 21880961.5 36888534.7 33010137.2 24617269 28407156 5820899 17809603.4 26340116.6 20058626.7 19694869.8 22912177.2 16448845.7 17575134.4 26401173.9 17834212.5 17887829.2 22018707.4 18239345.8 29076768.3 24309173.4 18068874.4 17462217.9 20843623.7 25166044.9 21823214.2 20467741.6 20581382.4 20517934.7 9592122 24728428.4 26482107.4 23907957.2 28454745.6 23656334.9 24259399.9 28421806 23585289.5 25058898.9 26143879.6 26551551.9 27312704.9 22011300.1 32032197.7 25753669.6 20282452.5 26213298.3 22043074.1 20935604.5 28951692.3 24860851.9 30501645.4 27345848.1 17788685.9 17850762.9 19406040.4 19169032.9 22104343.5 32810885.8 26567484.8 24860376.6 32847735.1 28350306.2 25882573.1 22748307.1 22887868.7 27650775.6 23307293.7 30385380.4 25946888 29069069.2 21162034.3 26626326.9 20738010.5 25755706.4 24680515.2 23770618.9 19576354 18233057.7 29037269.2 23796223.7 31303271.6 28448790.4 18811624.9 24045690.3 23805767.5 12422363 18610246.5 25897733.7 0 18503721.3 18071918.1 19966786.8 19476379 19710590.9 19346696.2 19859983.1 18728977.4 13319712.4 12776554.3 14614652.6 22915069 662.5327_55.9 - - - - - 662.5327 55.9 4 662.6104_49.6 0 0 7033748.9 3431848 0 0 496367.1 0 0 0 0 0 0 0 0 0 0 648957.8 0 1417827.6 0 0 0 6850837.4 5893757.6 2872852.6 6409078.1 2050246.5 0 0 0 0 2594894.2 632313.6 0 0 1863901.6 1074626.2 0 0 1293982.2 978987.7 0 0 0 797559 0 0 2285265.9 8551804.9 2041068 0 1836718.8 1932664.3 1011364.8 0 0 2012602.7 0 1478480.1 0 0 2913344 47560 0 0 1740191 0 2130968.2 2231466.8 1442807.3 5368177.1 0 0 8369157.6 1361499.4 2175654.6 0 2999494.4 1681679.4 1643913.7 0 0 0 1381705.4 9311131.8 0 0 208037.3 0 0 1262031.7 5006871.2 2077866.9 1830142.1 1376661.9 3402461.6 3197315.6 3493970.7 5233217.2 0 2895227.4 10058010.8 1201474.5 0 2015415.3 0 2215267.9 2255329.3 0 2102985.3 1458235.2 0 0 2442938.3 0 0 0 2354132.9 2297442.1 1616052.2 0 0 5790628.4 0 0 0 0 0 1752452.7 1916965.6 0 0 1517242.4 0 1356933.1 0 0 1922228.1 1929623.4 0 0 1667947.5 1458062.6 0 0 0 2470193.2 0 4966603.2 0 5214726.7 2266445.5 1774071.1 0 1560502.7 2106662.7 1666635 2881389.5 1343009.6 1562992.8 1236842.2 2105106.6 3109954.4 0 0 1796010.1 0 2226704.4 1627986.3 1529139 1778724 0 2319144.8 2396176.4 0 0 1603588.7 0 1736986 2265280.5 0 10221768.9 0 12377124.7 3970973.4 1520699.5 0 0 0 0 1377995.4 0 0 0 0 2548380 0 0 0 2516388.2 2863867.6 1725260.1 2294474.5 1484934.4 0 1647388.3 0 1960051.8 2535830.1 2336220.2 2212050.9 2375768.1 0 0 1834349.3 0 941311.6 3170324 1998762 1510600 1823159.5 2812869.5 2569904.9 2013055.7 0 1889000 0 2007984.4 2532728.4 0 15506176.3 2004252.2 4801930.5 0 1929492.9 3031677.9 0 2348328.7 1776851.8 0 392149.3 1632016.3 3363049.1 5917426.4 2749733.8 0 662.6104_49.6 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 2M+ACN+H;2M+ACN+H Multiple NA;InChIKey=BITHHVVYSMSWAG-KTKRTIGZSA-N 662.6104 49.6 4;4 662.9323_53.4 0 4625245 9230690.8 9705745.3 3403323.9 3310944.7 0 0 0 0 1080700.5 1215401.4 0 964747.3 1730228.1 1203586.9 0 4588077.1 0 0 1237296.3 4236843.4 0 0 0 0 0 2651205.1 0 0 1257714.7 2787491.7 980640.1 0 0 0 2622345.4 0 1538023.4 0 0 1501769.4 1758409.5 541613.9 0 0 1971677.1 2801192.1 5324117.9 6081991.3 4883725.9 6112744.4 0 1860784.4 0 679524.5 1022717.5 4691255.6 0 1084080.4 2152966.7 8159593.2 559949.3 0 768896.3 1169236.9 401751.5 0 2807316.2 6130730.6 1440550.2 1885494.7 2985012.5 0 4128031.4 0 0 571860.9 5502456.1 0 0 0 1202753.3 0 0 2657674.3 220766.6 0 3893177.9 6472346.3 0 0 6274946.3 0 2559180.8 0 1323170.7 6130678.6 5523577.2 4587716.3 2029079.9 909331.5 0 0 1903718.8 0 2260565.6 1605108.5 957358.6 0 1101697.8 0 3408510.6 0 0 0 0 0 0 4678132.6 0 3469119.8 2165482.6 1476106.8 684855.4 0 0 0 0 0 5754116.1 3356661.7 681207.3 0 2815536 0 0 0 0 0 3287870.9 0 0 0 0 0 7723980.6 0 9758352 1904173.5 7347334 0 1578543 0 1718605.3 2307576.2 1080605.5 1312728 6421523.1 1701231.6 3083465.4 970582.3 0 1463330 1603482.1 3386287.7 1990045.8 2283366.5 0 0 0 0 0 0 0 0 1065815.7 0 0 4805175.5 2694281.2 2402678.7 0 3046947.9 0 3798912.2 0 2066248.8 0 1309503.2 1714309.3 1745093.2 1445004.8 1341302.7 0 0 11713953.8 0 2752333.5 2625440.9 6488805.3 5300603.5 0 0 579270.1 0 1241035.8 0 0 0 1689245.4 0 4062637.4 0 2738024.8 668745.3 8035064.7 0 2605380.1 751349.1 0 3587300.2 3419171.6 7717718.1 0 0 0 0 0 0 0 2798980.4 270912.9 5566062.3 0 678281.4 0 0 0 3653841.4 967126.9 0 0 5294041.6 0 1403467.2 0 662.9323_53.4 - - - - - 662.9323 53.4 4 663.4522_28.6 67131062.1 51331069.1 15602113.9 13993879.7 107498085.6 126350829.3 109951228.2 142902351.6 147088387.1 176644136.8 133130973.4 133742782.4 131119205.2 101878671.1 117714497.7 143891473.4 122191711.2 145828429.8 158411831.6 149513182.9 190140912.4 141579864.1 102813093.9 150630543.8 168839945.8 24980348 28290812.3 136645370.6 155691034.8 131878302.8 187205112.5 128135588 128459138.4 191226786.8 41053582 126843191.4 214053909.8 203287831.4 129253677.4 165921531.9 100132598.5 150421514.4 185832546.8 161091902.8 151513501.3 129369109.9 164023137.7 114014576.4 37634380.9 44379249.2 103721755.2 61857719.3 21552711.7 23947166.7 122295964.5 108356278.8 154193626.9 165514776 96014849.2 149704435.8 126407168.7 148361758.4 99579666.4 126371041.7 120104488.5 126942976 106806648.4 139055669.1 143632026.9 186476893.5 174732753.3 159570398.3 123958889.3 169132208.6 32524246.4 29468640.8 131159527 157776114.8 184447074.2 161897411.3 114060740.6 110686748 28901211.5 119116775.9 148900922.4 124958139.7 175512272.1 149666229.8 165733576.8 167221380 126749737.7 169715035.7 164062290.1 165659222.9 198580349.5 197932297 214065459.8 48986705.9 48825533.9 72239654 75060187.7 58835353.8 59802501.3 147257757.9 193683152.9 176210285.5 153257165.4 163135214.3 184615155 209620678.6 147413334.7 167716850.8 174211000.1 138190159.8 243837289.2 147337559.8 167339524.4 161028466.7 177733163.3 183612689.2 119482733 226863456.8 159845690.1 60396568 166056529.1 209880335.3 31602797.4 150860729.5 187997092.3 132948005.9 116624163.7 150166052.2 139539594.5 155663189.8 147882066.5 123331125.1 133546637.2 27678454.7 147520436.7 149420974.1 122461077.7 162849329.7 107475254.1 117478701.7 124320012.7 128905869.9 48952184.1 48618700.9 52298960.1 49672922.4 11561337.4 32292178.9 120544552.8 86388001 33812983.8 107560037.1 130030900.8 135137556.7 111174084.2 161129090.1 114079638.5 97497890.9 131454549.4 180504785.1 126973546.6 77151081.3 176519344.9 167593835.1 129248691.5 127419579.1 150060228.5 121115596 125556344.3 20294774.3 41730431 116435287.5 191653900.1 132893974.1 178749055.6 132948932.9 129015249.6 117869626.5 163270038.4 149016913.8 154138289.5 130423877.9 161225136.7 136349895.1 153706380.5 150651185.5 118118382 138729560.4 166750556.3 167055839.6 190946253.4 131282950.9 33148941.1 21100987.2 81031266 68277014.2 36592280.9 35205142.5 128074094.3 117635839.8 108412549.2 144693713.3 126725737.6 108689740.1 119549249.9 130567973.4 108744103.8 121781876.2 87069676.6 117842230.4 134844324 137073264.7 175043282.2 172975577 189709784.5 163009192.2 139384901.7 144537735.8 30428363.6 25165645.3 113882665 113421676 135042232.1 116969156.1 166790489.6 156827534.7 215657065.5 147625157.2 189309079.5 185221786.4 14837860.4 180013469.8 94349856.1 104820087.9 140568716 136051151.5 153813739.1 154305226.4 108749509.9 30159100.2 33257601.5 59691512.9 115645247.5 663.4522_28.6 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 663.4522 28.6 4 663.5343_51 0 2274642.1 0 1496494.7 0 2774404.7 1970848.7 0 0 1052571.7 0 871778.9 376626.9 1194052.2 636577.7 1793407.9 1917353.9 0 0 0 680159.9 1665948 1376662 382564 0 473226.4 719075.6 0 1498586.7 2020775.1 0 1849311.1 0 0 0 0 0 0 0 0 431047.1 0 628670.9 0 0 494823.7 0 735461.9 0 0 479144.1 2634847.1 0 0 0 1844541.6 1322592.3 0 2064996.3 865595.2 0 0 2197854.6 0 1213387.4 841779.1 2843632.9 525193.1 2671550.5 703508.7 0 1255314.6 0 1061571.5 0 0 0 1023322.1 546223.1 0 890867.3 707703.3 2116979.8 553771.5 762603.9 0 637108.9 631260.9 0 944945.8 0 0 683830.8 1380953.4 0 389404.8 470468.2 0 0 0 777535.4 0 2905924.9 2064194.2 1001886.4 0 1499731.1 0 2406134.5 0 0 652501.2 0 1020135.3 0 885669.1 0 0 0 0 0 0 0 0 0 0 0 1169335.1 0 0 0 0 0 0 697016.5 0 906557.6 489604.2 403260.6 576939.3 0 0 469564.1 635179.1 0 0 0 0 0 2703390.4 2109766.1 0 1531485.3 0 0 1399187.3 710645.4 430922.8 769755.9 1206986.6 1473681.7 0 0 0 0 0 0 0 0 1137275.6 0 0 0 0 379942 0 0 0 0 0 0 0 0 0 0 0 902456.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2134884.9 0 1107346.5 0 0 0 0 0 0 2440978.5 2161961 0 0 0 0 0 0 1642378.8 0 0 0 0 0 0 0 0 0 0 641198.2 0 0 227644.7 0 0 0 0 659778.9 0 1004793.4 0 0 0 0 0 663.5343_51 C05484;C08488;C10809;C14878;C14982;C15047;C15198;C18042 Pregnanediol;5beta-Pregnane-3alpha20alpha-diol;Pregnandiol;Diol;Giganin;5-Pentadecylresorcinol;Cardol;6alpha17-Dimethyl-5alpha-androstane-3beta17beta-diol;6beta17-Dimethyl-5alpha-androstane-3beta17beta-diol;1117-Dimethyl-5alpha-androstane-11beta17beta-diol;3-Ethyl-5alpha-androstane-3alpha17beta-diol;5alpha-Pregnane-3alpha20alpha-diol;Allopregnane-3alpha20alpha-diol 2M+Na;M+2ACN+H;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na Multiple InChIKey=JBSVQUOGNMYMSF-CIQUAOMQSA-N;NA;InChIKey=KVVSCMOUFCNCGX-UHFFFAOYSA-N;NA;NA;NA;NA;InChIKey=YWYQTGBBEZQBGO-VSEBTODINA-N 663.5343 51 4;4;4;4;4;4;4;4 663.8028_49.9 0 9770745 0 7765161.4 0 0 0 786056.2 0 0 0 0 931666.7 3991270.3 0 0 898149.1 2589475.7 0 831865 1051700.3 0 1671071.9 0 0 4890566.3 0 0 2108454.1 0 0 1335265.4 6601929.4 5056307.3 0 0 0 1540720.1 0 0 0 0 1320065.9 0 0 0 0 1290334.2 0 3685121.8 2704838.9 7443165.5 0 0 0 0 800967 0 915573.7 0 0 1094720.3 0 0 0 0 0 2532113.5 1681705.5 0 0 0 570449.8 0 0 0 0 3262893.6 0 0 0 0 0 2022206.5 0 0 1785431.5 0 2512160.4 1495836.9 0 1045594.5 0 0 4639724.6 0 1799950.2 0 4458497.7 2711626.9 6771977.3 0 0 1984408.6 0 0 0 0 1564553.5 0 648083 0 0 1797081.4 0 0 0 0 0 1370068.8 0 0 0 4436454.7 0 0 0 0 0 0 2263176.3 0 0 0 1091770.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5247471.1 0 2484317 0 0 0 0 0 0 0 0 834907.4 0 0 0 0 0 0 0 0 830364.7 0 1217327.9 0 0 6522845.8 0 0 0 0 0 0 0 838293.5 1282059.4 618267.2 0 0 2320069.7 0 0 0 0 0 0 0 0 2544560.9 980134 8651672.1 5701164.8 0 2966756.8 0 759749.4 0 0 0 0 0 0 0 0 3809304.2 0 0 0 0 0 812858.2 0 403636.8 0 0 0 0 0 0 0 0 0 0 1206549.2 0 1179534.2 0 0 572429.1 0 0 0 0 0 0 4263205.4 0 4853778.8 0 663.8028_49.9 - - - - - 663.8028 49.9 4 663.8491_63.3 1286435.8 3134507.9 6726233.5 5571628.8 8294268 4000225 2623837.7 3317301 4500694.7 3689697.7 6517921.9 6102171.2 1710701 2428552.2 3945774.1 5994980.1 5208591.1 4538533 5807945.3 4663058.1 4276835.8 3843216.6 4501937.1 6584661.5 0 7054261.2 6337208.2 9359157.2 3559866.9 8409053.9 3332523.2 2826918.9 4689625.9 5762913 992889.1 9312318.4 3108148.3 4399235 5746298.9 2840303.8 3052532.4 5833738.7 6124399.9 4394563.3 1280472.3 6358216.7 6255026.6 2529584.8 13446803.8 3769538.7 3220277.9 0 5847362.3 3669345.6 5085420.9 4322640.9 4785727.8 6457575.9 4238324.1 3556647.1 4428245 3854220.1 6124264.6 6370577.8 5433848.7 8159093.2 3423951.7 3788126.4 4579740.2 3558813.8 7800149.9 3489942.9 4088206.8 5748400.1 6900867.4 10904788.5 792676.2 2994455.9 6051873.6 1722571.9 1918791 1224821 4538784.6 929390.1 4770953.1 5353747.1 4979651 2839724.7 5703635.4 0 2244770.9 6721974.7 5388671 2159814.8 9097113.6 0 7368244.1 7448395.6 4275317.9 2220872.1 6547743.2 3949353.6 5775877.5 8758352.5 10093759.8 6427781.6 4485828.7 9442179.8 6618009.8 1896979.6 3961861.3 3048799.4 6319640.4 4158932.5 7729555.3 5981841.5 0 5651193.6 5468585.3 5807889.6 2696601.7 5176501.7 5345983 7283731.1 2214798.8 2627951.6 2900686.9 6409182.6 2231842.6 2329671.6 3973571.6 7010624.7 4260577.7 3371283.2 2986074 3100427.5 2732843.5 2444049.3 8254138.6 5349978.4 1552810.5 4057183.5 2027348 0 1490240.1 3044123.9 10071698.6 7635464 0 6572594.4 6902464.7 0 2755621.2 4914918.1 1325893.2 5817547.6 4983562.5 4809840.9 4669495.9 6373055.6 8799387.7 4626544 6276504.6 0 6348634.2 6807897.5 4827365.9 3078697.3 8006677.6 3281035.6 3319812.9 3423646.1 0 3262666.3 0 8713083.3 5862380.5 1169514.7 2927898.8 11850164.6 9889735.7 4465313.9 4374625.8 4352550 4023792.3 5484905.8 1678882.8 3851052.7 1973653.6 6942802.2 2715826.2 4573933.1 1351392.6 1927232.5 3205734 2939763 4393804.1 2216602.7 0 0 6030349.1 4803527 3166739.4 3979121.5 1805922.3 2489337.1 2844560 3923120.1 7800414.9 6706857 1632829.7 3913740.7 4822807 4422749.5 4662903.4 4807526.3 4464532.9 1728630 2471153.3 2811319.5 6328000.9 4195788.5 0 0 10244456.3 1857015.1 4706295.6 2929189.5 10062621.9 5636349.6 5639736.5 6251054 3841954 4216753.1 3369635.7 7104516.3 6649118.2 3991611.6 7409678.5 3417357.8 4797879.6 3415876.3 7920643.6 3105600.3 12488593.9 2562397.3 4713402.5 663.8491_63.3 - - - - - 663.8491 63.3 4 663.8567_65.7 10440074.4 10552029.4 12640377.1 12484187.1 14057008.2 17544892.2 19027866.6 15240060.3 19435422.5 16715693.4 17675527.4 13594366.6 13518872.3 19111007.7 13621022.7 14923640.8 17109960.1 17742708.5 17422927.6 13798276.9 17532991.9 13705453.6 12192289.5 14488631.7 19909214.9 15113048.8 14519276.8 12127491.3 15847383.9 15921778.1 14570121.8 15821952.6 19477613.5 24422933 19034553.1 17182448.6 18454157.5 18745405.4 16261624.9 20390727.4 17425902.9 20164779.4 18579734.3 16416443.6 16227530.5 15864208.6 17623026.7 15495270 16261295.8 15524775.7 9579389.8 13146672.9 12514328.8 11367679.8 18619080.2 21011859.6 16911439.2 16459021.1 10881261.7 12180171.7 13499493.3 14298496.7 17103790.2 11949836.8 14896872.2 20288434.9 15434333.5 18971265.7 14428857.7 15282875.1 15427413.6 16290274.4 19154986.8 18621798.4 15668373.4 16845202.7 13584628.8 17871409.4 22664232.6 18705397.5 16194459.8 17200454 19428841.6 19398783.3 13994594.8 10193423.5 17287895 17729112 14712247.5 17091866.7 15998609.8 14283499.3 14998331.2 17019761.8 19290113.7 14405038.5 13855266.2 12020860.2 12983379.5 12513640 10825450.4 12954232 14568005.7 19024032.1 16863203.5 16993963.5 18574456 17680553.4 14800024.7 17382674.1 15081118.3 15593313.9 16814264.4 16103673.1 15955663.5 14536628.4 15733545.7 15354230.8 14911989.1 15960395 13050270.6 17458125.1 15973077.1 13728745.9 18449469.9 15194421 10801302.1 14305236.8 14664274.5 15668250.6 15537593.4 18802893.3 17764467.6 19956259.2 14485069 16496067.2 18161033.9 5501946.8 17302650.3 13813185.2 15068520.8 19375179.3 15078583.3 14212266.9 22529960 16227975 13113486 14748430.8 10042299.1 12070174.8 13934547.6 13068286.4 9789351.1 18427469.6 13270213 17005483.8 14744465.3 14401176.3 14570296.7 16348291.4 12770625.3 13114339 11928130.7 14051938.5 16347452 17959545.8 17188352.8 17309034.3 14413233.9 15227536.7 15912435.7 17359595.2 17395782.8 14102492.6 14491773.6 17025258 16796377 17444843.6 18603805.1 19281400.6 18790968 19164101 15922322.1 13670561 11867866.9 17421157.6 12304598.4 19674219.1 12135666.4 19030744.3 16934772 20908379.3 23527569.9 15342760.2 14342663.7 21048597.6 16641477 12396847.2 13307372.5 13453804.9 14796875.2 15183288.3 20990300.9 16794816.1 18325286.9 19795576.7 10407731.3 18383303.8 18761170.2 17782269.4 19156042.5 18990627.8 18032764.3 15842798.6 18539064.9 14938577.7 19188940 18856089 15632933 17002393.7 15171678.9 15257663.4 16381065.2 13301742.3 17348892.3 17081268.4 14858774.8 16118422.3 6660890.3 12154073.9 15123367.3 15754345.4 16842230.1 17673535.5 12364443.5 19357780.5 14883810 14417359.2 18813330.5 16470840.3 11403486.7 12300942.7 16982560.5 13462614.9 13293406.3 12174609.2 14707699.6 663.8567_65.7 - - - - - 663.8567 65.7 4 664.3577_65.5 5277108.4 2922426 3392581.8 3766781.6 3814240.2 4337317 3312448.2 4223692 4660887.3 3957673.2 4487472.7 3652607.7 3426276.6 3302397 4096620.6 3841541.8 4670989.3 5316918.9 4167020.5 3221900.9 3814118.2 3126904.4 2907973.9 3528077.4 3940863.2 3042459.4 4230470.4 3985639.8 4563751.4 4152095.8 4190105.1 4158147.6 5127486.6 4639834.2 3603718.2 3981979.2 4390083.3 4560436 2785679.5 4599459.4 4838729.9 5527133.5 4460780.3 3669344.4 3927490.3 3454787.2 3942048.1 2902892.4 3063679.3 2971729.3 3268499.3 0 3528997.1 4372110 4413820.8 3754006 3072510 3767994 3947691.3 3379086.4 4688568.8 5500224.3 3391236.7 3546093.2 4827779.3 5878378.8 4058704.4 2970732.3 3736079.9 4068818.8 4302516.3 3975220.5 4945762.6 4668176.6 3457421.6 3692624.3 4869287.7 3151137.6 4132577.2 4684743.9 4270849.1 2790134.1 4508061.1 3185933 2880170 3352725.8 3802850.5 3205767 4353162 3728682.8 3176299.7 4228829.4 3886871.8 4455295.4 3552148.8 3215278 3681868.4 3290161.8 3460553.6 3110866 3364805.5 3927636 4061059.4 3724991.6 3553932.7 4169197 3896188.9 3794243.7 3440891 3676969.2 4402879.5 4016857.8 3954043.1 3608289.2 3944835.6 3420357.9 3819492.4 3743365.7 3075844.7 3451519.6 3980082.5 4450167.9 3588867.7 3126435.6 4202054.9 4250945.6 3638702.8 3821294.8 3865544.9 3846409.1 3439920.1 4137947.4 3435021.1 4726764.3 3777288.7 5163287.3 3772997.3 1615513 3972125.1 3209911.1 3353381.1 4945419.5 2379226.1 2856643.3 5220539.9 4709802.9 5071730.7 3999550.5 2660964.7 2290424 4635342.8 3290136.4 3259511.4 3330036.4 2697631.7 4392798.4 3568739.9 2783201.5 3069537.4 3698600.2 3613950.2 3878361.7 2733072.5 4110869.9 4662153.1 4651752.4 4112624.4 3522266 4337310.1 4280537.4 3769523.2 4112274.7 4182054.1 4188406.5 3586531.9 5410299 4823184.2 4880676 3627270.5 4180787.8 3790794.4 3825476.8 4128816.8 4942696.2 3729202.2 4007493.9 4787017.5 4272978.2 3841146.5 4130165.4 3632133.6 3835098.4 3750902.5 4176340.4 5027934.3 4283520.1 4204375.4 0 2129412.2 0 3976401.6 3840320.7 3676667.7 3631241.9 5485366.9 4158354.9 3843566.9 4290708.8 3980302.5 3680286.6 3729686.3 4067406 5463155.9 3710302.2 3719195 3655709.2 3636974.9 4081374.1 4389700 4771535.5 3492741.3 4063747.9 1686865.7 3876371.9 4099732.2 3372091.3 3612674.8 3634452.5 3625070.1 3344452.1 3682426.6 2791252.7 3038925.6 3044239 0 4061884.9 3828791 4575366.9 4175039.8 3940898.7 3800301.1 4368280.2 3264767.8 4115871.1 3793923.3 5552391.9 4097032.5 664.3577_65.5 C10931;C14517 Butachlor;Pretilachlor 2M+ACN+H;2M+ACN+H Multiple NA;NA 664.3577 65.5 4;4 664.4559_28.2 30278233.8 23408352.6 7252589.2 5939170 49036947.1 56848963.7 49267429.7 67525781.4 67865295.4 81066519.4 64311121.7 62626008.6 61153699.8 46634000.7 52294140.9 66509515.4 56117282.2 70251834 70606054.2 69659761.1 84300788.8 65433887.2 46077165 67358411 79020894 12025697.5 13798741.5 67951296.1 71070247.5 63440119.8 87407152.4 58769502.9 59237645.8 84173703.7 18464789.8 56767605 100240902.7 92751188.3 57251494.8 74541392.6 45168676 68135584.1 84137922.5 71996016.6 70948306.9 55440184.1 75134707.3 51750492.4 17180405.6 19200929.1 48384457.7 27835739.9 7343100.2 8698702.5 56469769.6 49323538 67673734.4 76713924.6 42717465.1 69451516 56915961.6 69609389.8 47149798.8 54457132.7 55747984.9 58839125.1 48069471.7 63395665.5 66358229.1 85607705.8 78860452.6 72691502 58005447 77592455.5 12609731.5 13218281.6 60173797.2 72818184.3 83658310.6 76465184.4 51863681.5 49858032.5 21255025.9 53365276.3 69496396 56503335.5 81110372.3 68860831.4 78061049.3 72704684.5 57488753.3 78154589.9 76051858 76617640.5 90023980.6 91568077.4 97415518.2 25512889.6 22024206.4 33440181 33633324.9 26800883.4 27492937.3 66386337.2 87178671.6 82039487.6 70082402.8 74182733.2 84449325.8 95496084.2 68999501.3 76205543.4 80426776.3 63430030.6 112996515.1 67986612 77417437.1 75483727.8 81803501.4 83805426.7 54989308.7 104127443.2 73486366.5 27647331.2 76055721.7 92743338.7 14561113.8 68864271.6 87244854.3 60955705.9 53231730.5 68131177.2 63754602.8 72805815.4 69345748.5 55412277.5 61642367 13277853.8 68463636.6 67599817.6 55366161 74488453.7 49303468.4 54158808.5 57419497.3 61277363.7 21750240.2 22219451.7 23294187.3 29769725.2 10008167.9 14687111 60108945.4 38905016.2 14013233.5 48438046 60904098.7 63000532.4 53583191.1 73951436.2 50681566.2 46644307.2 62558479.6 83547944.4 61175142.8 33263357.7 83339661.9 77984712.2 58295660.8 59722365.8 70327313.9 53392467.4 56777411.7 10906673.5 17471720.5 55073557 86924262.5 60914052.3 80538368.6 58341652.6 47135743.8 55280662.2 76491768.9 66229911.6 69876548.9 56494348.6 74572718.2 62030774.8 67752608.5 69953745.9 54863988.7 63999264.5 75578173.7 76445723 87576306.9 61177361.1 12548642.8 8667889.5 35941048 31856397.5 15171670.9 11595961.7 59489319.3 54694161.4 50255037.9 66379656.5 59049240.6 50705380.5 54495024 58828500.2 49716024.5 56202326.4 47318608.8 53116842.9 62416447.7 64063304 78881648.1 79069502.1 85900881.4 71603246.8 66520902.4 65386925.2 10350039.3 10428317.7 53131859.3 50274687 61800475.4 55046818.8 75768940.2 72051030.3 96022299.5 68170055.5 86390818.5 84639965.8 7554099.1 82891054.3 42781262.5 47985849.6 65051880.8 62991587.7 69584037.5 71543446.3 49850639.6 15633925.9 12870408.9 27257250.4 53432150.3 664.4559_28.2 - - - - - 664.4559 28.2 4 664.529_56.1 35817694.2 18622052.7 26526762.8 27867645.9 41095537.8 48707481.6 46882799.2 41993514.6 49288036.6 41813424.8 43692168.8 43062264.6 41793924.5 42035310.6 48207264.6 42218223.5 43689710.2 42124295.2 50662804.1 42831837.3 42247086.1 44409530.1 41541385 46579304.2 51483706.2 32463959.8 28561411.7 39794806.4 54640700.3 49325845 41978808.4 51383448.4 43633237 42989443.7 53719208.9 36981588.6 48115997.2 47175329.3 48804570 45034003.4 55007492.4 46742083.2 50942887.9 43583756.6 42981891.4 53808440.8 48446824.1 38272975.3 30745931.1 22983779.5 26663909.2 28189510.1 40353823.5 36278372.7 45457840.1 49171448.1 50016631.3 44745088.2 56072889.8 43830928 47686544.7 58900306.7 52293898.8 41263891.6 56732200.6 57228295.4 42413859.1 44561282.8 50544210.1 51424947.7 41497455.1 43395102.6 38589804 56019165.3 33646336.3 42768780.3 46286551.6 52784665.6 45966577.7 50675202.2 44016186.5 48807140.5 58050601.9 45308727.2 45108109.2 36353180.6 40725449.6 44434193 40406320 33008530.4 44468792.2 37571863.6 31371357.9 47330337.6 37290600.5 37717958.5 38310257 27563363.7 32936539.7 20822854.3 30286113.7 30137886.9 24682559 48543711.9 42086332.4 40169668.1 45166590.1 38290038.9 47778311.2 57864226.9 56750616.5 46794086.4 54943836.2 44792743.6 50835030.5 44273148 52185143.3 31413217.4 37183046.2 41929341 34899692.1 43189867.4 38906394.1 28139056.1 46873323.1 41688233.2 66869902.5 39679432.1 35008494.8 39520393.3 38613420.6 40395363 46640848.7 43113253.4 38755679.8 47021709.4 40774061 0 41285382.1 40724425.3 46463751.8 44814757.7 39883130.1 37248411.6 46200439.5 66303630.5 48170752.8 48061855.2 39023236.5 22065953.5 41093124.3 11435304.1 37893876 38368474.9 49378948.5 45921360.7 38437555.8 36185807.2 31062752.8 42901270.9 45421824.3 38663985.9 39429015.3 43307095.8 48600667.6 54102032.8 39015787 38763440.6 45022629 42629710.9 50597173 50556947.9 44323055.1 40593719 20906847.9 42195505.3 49871494.1 49890888.9 50216356.5 50984658.4 48459658.5 44168899.3 43260453.4 46349702.5 46889051.7 50403471.1 48870689.8 40524621.8 52273855.6 44988621.6 44668850.7 45133652.3 40606196.9 41151857.5 45050081.7 46860400.1 46657140 49565232.6 26340544.2 26191486.5 30131480 32491128.4 51751592.4 56247104.4 49588307 51829592.4 55977705.8 54329821.3 45500627.1 42439108.6 46766492.7 49256197.9 46857412.1 49011204 46229858.1 50426859.2 45312385.8 46055536.2 40578585.2 49622322.2 43694795.1 47081480.8 32734594.7 31503198.3 52339232.8 45688731.7 46807327.7 41961790.8 38157556.3 50158522.3 49852585.6 33838115.9 42324674.4 37403311.4 0 38055839.7 45014916.5 46427783.1 36882133.9 40522506.4 45836439.2 45786449.2 38196923.9 30566546.8 25088963.9 17749256.5 39656262.8 664.529_56.1 C13845 13-Di-(octadec-9Z-enoyl)-1-cyano-2-methylene-propane-13-diol M+Na Unique NA 664.529 56.1 4 664.6097_50.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 847506.9 0 0 0 0 0 1390426.9 0 0 0 948646.3 0 3129668.6 0 0 0 0 0 0 0 0 0 4087739.3 0 0 0 844977.3 0 0 1269329.3 3502036.5 0 3336981.1 0 0 0 0 0 0 0 0 0 0 837987.6 0 0 0 0 0 0 0 0 1700272.1 0 0 1069288.6 999381.7 0 0 0 376042.5 0 661630.4 0 0 0 0 0 0 0 1426213.8 0 0 0 0 0 0 1181623.9 638146.5 3463565.4 0 0 1700749.9 2068770.3 1141212.1 0 0 0 0 906427.7 0 0 813444.1 0 989557.3 2488897.7 0 1017715 0 613814.5 0 0 0 0 1773636.8 0 0 0 0 0 0 1058492.7 0 0 2176039.5 0 1193317.4 165941.2 0 376589.5 681168 0 2821861.7 0 276260.9 0 0 0 0 0 1674600.3 1140979.3 2112983.1 5118479.5 0 0 0 1382010.9 936263.9 1342123.7 2636017.1 0 0 755207 930597.2 0 0 0 0 0 289753 724052.3 0 0 1585647.1 1788204.4 0 0 0 0 0 0 510685.2 0 0 0 504732.3 0 979609.5 285711.9 0 0 0 0 0 0 0 0 0 0 0 2055367.4 1701551.7 0 1298780.2 460723.8 0 381066.2 0 888833.6 0 0 0 0 0 0 0 0 0 1453308.3 557181.5 0 0 0 3927061.8 0 0 0 0 637671.2 1460605.4 0 0 0 968296.4 0 1143382.5 1194015.6 0 0 0 0 0 0 1168277.5 1647561.7 0 0 664.6097_50.6 - - - - - 664.6097 50.6 4 664.8533_65.6 5380617.6 5061263.8 6222403.3 3845529.1 6970243.6 8039969.9 7895151 7236491.5 9901584.8 8815272 9312873 10181099 9316638.2 10201981 9494043.7 9005653.5 8400734.4 8599528.2 10578158.8 8913271.9 9524639.8 8157322.7 8156889 10008726.4 9655441.4 0 3902175.7 8725924.3 9443220.4 10107294.8 7980932.3 8435730 9905802.4 9457635.7 9564759.8 9813309.5 9735101.8 9657626.3 8164839.5 8992303.7 9489267.9 8782086.5 9174126.2 7121269.8 8913574.2 8483769 7163673.9 9137947.9 6210966 4393827.4 4841035.4 6123724.1 2996874.2 0 10367667.8 10344564.2 8457525.2 9315224 8147180.6 8605456.8 8991786.2 8870430 8461740.8 7700341.2 8955763.9 10283348.8 8461385.3 7912173.6 9583021.7 7925100.8 8525842.5 8987571.5 10017437 10781343 2995715.6 3902989.4 7945525.8 8107980.3 8248328.1 8581052.3 8904378.6 8497842.8 9924275 9636793.5 7399677.9 8025715.1 8715608.6 9300780.1 8289564.1 8199774.7 8551056.8 8564794 8777020.2 8809617.7 9176132 7924320.6 9245416.2 4665789 5728731.7 6291521.5 5048585.5 0 0 9911510.2 9042374.9 8687548.1 8824168.1 8911442.2 8769703.3 8586609.8 7816448 7486939.8 9925854.9 7858552.3 9699572.9 8485161.7 10942491.5 9522656 8092042.5 9823922.5 7189169 8898126 7343200.7 4396110.6 10219200.9 8936376.5 11562762.5 8947840.5 8409388.2 8341498.4 8373044.4 9350203.7 8124846.2 9215053 9451279.1 9436701.5 8385783.4 3004287.3 7977991.4 7450624.5 7449522.9 9625774.4 6655660.1 7845580.2 8472471.2 8623658.7 4674309.1 0 4410775.3 5069251.4 8424771.8 5478626.2 7374000 10522966.4 7224005.3 10302943.3 9722136 6520821.2 6521486 7373011.3 7550406.1 7629260.4 7907368.7 8862547.7 11881228.9 11209924.3 8965624.4 8374848.9 9068140 7304743.4 9155558.1 9790400 8406866.1 7388332.1 2667688.9 9206806.2 8651567.7 8843465.2 9768953.6 8482028.7 11218268 8337187.9 9346473.5 6863922.6 7237095.5 8491234.3 7855706.2 8706683.2 9705618.1 10013635.1 8188595.7 7485555.3 8777361 6963243 8685510.2 9811297.8 0 0 5780076.7 4708780.5 4167340.7 5924433.6 10205962.7 9822424.8 8991918.7 8439625.2 8364196.3 8720453.2 8645272.5 8603646.4 8390677.8 8990979.3 8788693.7 7869149.6 8869444.9 8800439.9 9946085.2 10087420.7 9680234.8 10155071.4 9306575 9030448.2 2927972.8 0 8065280.4 7640941.8 8293450.7 7197354.4 8260804.9 8787384.1 8690908.8 8317194.7 9487192.7 8724499.2 0 10483709.5 8254828.1 10214512.9 9086254 9761772.4 9495537.7 8567127.1 7398472 4062741.2 5848456.6 6255510.2 7277593.1 664.8533_65.6 - - - - - 664.8533 65.6 4 665.2452_28.2 0 0 0 7713600.2 0 0 0 0 0 0 7066702.9 0 0 0 2008976.7 0 0 0 1991797.8 0 0 0 1315154.3 3769709.8 0 5092748.7 7023786.3 26316021.4 0 4143402.9 2965079.6 0 5865458.4 0 19237483 4008253.5 6256491 1692792.8 6605144.7 3251045 5058223.8 4590302.7 29707116.4 0 4133646.4 1682130.5 9106187.7 992010.9 5047026.5 5093223.1 14398221.2 6006265 4920711.4 0 0 0 0 0 0 0 847123.4 1489903.3 0 0 1944094 16924189.3 0 10919547.1 0 0 764008.4 29668882.5 5226490.1 543864.8 8667098.9 10072254 2655226.7 3115104.7 1878205.1 0 12041970.8 0 7595367.2 2449127.5 7183149.8 602624 1693841 477344.9 0 16701469.3 8456246.1 6165547.4 21625763 2914845.1 0 2968317.8 12587894.1 3868117.5 0 13422048.4 6447788 2302033.7 3746015.8 7081144.5 0 0 16133101.5 2300565.3 2040607.6 11341198.4 22015048 1144136.6 12656331.3 2793571 2061889 2878687.8 10883153 19749884.4 4710286.1 152879.9 19817594.7 18333184.5 915718.5 2796067.4 7522636.2 27417.7 14749529.1 1539094.4 2739056.9 4909172.4 2169697.9 19867535.5 13003684 3331841.2 2039186 19938365.9 17208237.6 0 1923467.2 1164805.3 7894047.4 5596097.9 25147320.5 10690588.9 6725882.5 3696837.2 11736984.6 11045175.1 28409993.8 14200386.5 7244597 3474848.9 22278313.7 9334603.9 7787020.8 1646105.8 1020526.8 10326912.8 31350433.8 0 5592955.6 406575.2 4856010.6 1262876.2 17178974.4 27643587.7 584766.8 830881.8 7109116.5 1781373 778803.1 1301240.4 6440899.6 8967784.3 3235979.4 22882699.9 2571236.2 2347796.5 6511032.4 2146037.5 9597090.1 13688238.9 1326583.7 21398589.6 16905921 0 8264295.1 1495704.6 5377221.2 1404465 2585784.4 264386.6 4923192.5 4191745.1 4118547.1 3076161.2 15020525.1 12763697 13830178.4 10334360.5 3329390.1 5354419.8 2835827.2 0 4029321.9 7891199.3 3448554 5263676.9 3879474.9 2310455.5 0 0 0 7340424 0 3145062.8 3729316.9 7635763.5 3080021.3 4474047.5 5828278.4 2440449.9 6188919.2 13678699.3 3141412 0 9812798.2 0 3441516.5 5905765.5 5828419.5 48395827.3 4734021.6 4877326.2 0 4126267.8 4891376.6 7420559 3791553.3 8206387.7 6325901.7 7951720.6 4556635.5 4897334.7 0 9197327.7 12521665.7 665.2452_28.2 C08753;C09935;C17909 Bruceoside A;Catheduline E2;Cannabisin E M+H-H2O;M+H-2H2O;M+Na Multiple NA;NA;NA 665.2452 28.2 4;4;4 665.462_28.4 8237871.1 4036027.5 0 5457264.4 9231798.9 9880178.3 7912150.9 11739443.1 10029970.9 11770561.7 5515667.9 10794523.6 11328346.6 7646516.6 8840381.6 8243575.1 11429008.4 10343877.5 11435656.5 13375652.6 12237500.5 10296105.7 8059973.6 6166633 10320522.2 2908745 3557972.5 7788551.8 10664736.1 8580643.2 14986494.4 11926651.1 5583970.4 12230731.1 3010285.9 9091764.2 12534215.2 13946584.2 11007232.5 13988158.1 9353636.4 12283065.5 15740186.2 13079505.9 12338343.6 12948876.4 12550927 9874500.2 3255732.7 5905767.8 13068075.7 5691400.5 9560408.6 4971011.2 9148187.6 6763697.7 9683866 10964623.7 5573382.3 10493197.7 8349583.7 11461767.4 5865678.1 8852705.2 8592809.9 10281194.9 9839975.1 10575202.5 10659153.9 15282887.1 10710358.8 12140025.2 9040977.8 12468324.2 6277653.5 5338920.3 9922476.6 11887132.9 14513126.4 12354311.5 8344329.1 8172313.1 2074357.4 6408043.7 9662601.5 12390315.2 10989410.7 12734005.1 11371686.7 14646987.7 7882115.8 11454109.9 10955021.4 10477582.6 16623826.8 13823191.8 16126909.2 6320701.9 3176463.6 9560225.3 6649250.4 4866424.9 4873141.4 10474543.2 13335365.7 12172357.1 11236270.1 11156671.6 12323749.5 13190834.8 11136678.2 11382681 12232601.7 9137150.2 17476548.7 9572824.6 8670956 7728645.6 10560721.9 11138280.3 7675226.2 17444259 10908084.8 4834238.5 12484509.3 19289859.2 0 10210019 13642238.8 10679804.4 8414378.5 10706390.3 11526150.4 10715759.5 9775444.7 8030599.7 10333436.2 1329191 9965536.8 10532675.8 9154589 12080126.4 7995107.3 10166383 10116488.9 13189846.6 0 0 4979508.7 5509765.7 0 9360033 7984764 6454014.1 2591656 6913347.6 7976860.2 7829472.2 7415932.7 10212304.1 6374729.5 7187986.7 3738745.5 10486387.1 7843169.4 4367382.1 10373525.9 12530623.5 7099997.2 7642938.7 9212824.6 7834709.9 7374293.1 0 4832713.6 9243754.6 8873992.3 9345870.2 18573282.4 12581314.4 9391919.1 8053250 13596225.1 9814110.7 15076902.9 9050120.5 12470066.1 10833404.7 14069833.2 10659134.5 9864226 10751532.8 14545148.6 12588522.4 13264614.8 10606723.1 0 4350493.1 10853328.1 9161181.3 3852677.7 0 10479102.3 8397818.1 9161081.4 9366965.5 8026596.8 9017297.1 6962963.2 8179056 7175165.8 7950403.8 8401922.4 8267005.8 10678401.8 10195011.3 10768125 10188618.4 15274755.1 12352932.8 10742924.7 10075186.5 0 0 9129314.9 8777153.6 3769548.6 12167998.3 12209671.4 8453498.6 12019978 9034071.9 19102733.1 14649292.3 751079.7 12682963 11003521.1 6618110.2 7451393.3 11011146.7 10162749.6 9011179.8 7198209.8 0 13701929.6 2673100.5 9514831.7 665.462_28.4 - - - - - 665.462 28.4 4 666.2483_28.1 0 0 0 0 2021481.2 0 0 0 0 0 1037376.8 0 0 0 485909.5 0 0 0 0 0 0 0 0 0 0 0 0 5826307.3 0 0 11304392.4 0 0 0 5314159.3 0 0 0 2032875.2 0 1041009.7 0 10228677.3 0 0 0 0 0 0 0 2843848.6 4734815.6 1594023.1 651813 0 0 0 0 0 0 0 0 0 0 0 7008463.6 0 2361255.9 0 0 0 8684042.4 0 0 0 3961475.7 2110969.8 0 0 0 3521634.9 0 0 0 0 0 0 0 0 5944727.2 2205235.8 0 4634078.5 0 0 1487939.5 3518432.4 0 0 2068517.1 2195028.5 0 1326215.6 1653432.6 0 0 8616398.6 0 0 2553477.5 10037064.3 0 5946536.1 379939.9 0 0 3630341.9 5155525.5 1289251.5 0 8260168.7 12317073.5 0 0 871036.7 0 2728218.9 0 0 2036523.6 0 6561222.7 2997548.6 0 0 8762288.3 5289477.1 0 0 5840050.3 2199681.5 1000160.6 16121204.3 1811678.7 2795286.5 1721139.7 3147196.4 2143196.2 4855234.3 4104162.4 3596568.2 0 10441640.7 3160883.6 0 0 0 5707858 17181782.5 0 601036.9 0 149317.1 0 8505498 6621839.9 0 0 2081330.3 0 0 0 2846080.3 2994602.5 0 9241363.9 0 0 0 0 2850624.7 3277259 0 7141556 4234454.8 0 3123839.5 0 1728714.8 0 0 0 0 0 0 896522.2 4211707.5 4625501.5 1861897.7 3141506.4 0 0 1820861.1 0 0 3037514.4 0 0 0 0 0 0 3060324.4 2873612.2 0 0 0 3927592.2 0 2905638.3 0 0 0 0 0 0 3605603.8 0 1480655 2044543.2 2655454.1 19428387.7 0 1607863.4 0 1663779.6 0 4928037.5 0 0 2151047.3 0 0 0 0 2590669.1 3530594.8 666.2483_28.1 C01625;C07285;C08245;C11535;C18465 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;Flurprimidol 2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H Multiple NA;NA;NA;NA;NA 666.2483 28.1 4;4;4;4;4 666.4355_28.2 3575472.9 0 0 0 4683232.6 6707485.9 28642319.8 8625226 5101618.9 0 9718326.9 0 4971271.7 6015801.5 10499396.3 2435163 0 4711199.2 4577795.2 4900407.8 0 0 24387722.1 0 11445716.4 0 0 1598165 0 4972380.8 0 6712536.5 5361800.3 1265118.2 8872838.3 3461850.5 0 18005579.5 5461521.4 7934389.3 2347532.7 0 8882029.9 3934525.5 0 5589916 7291003.2 4753624.9 0 0 0 0 0 0 5611132.3 16040117 0 0 4942631.1 3200162.3 0 4011916.4 17239700.2 6249606.5 2429523.4 4390135.1 0 4140338.4 7343932.8 0 3900945.6 0 4442924.2 28094123.1 0 0 0 5808352.5 0 7478444.3 0 4969856.1 4671958 7047995 4738048.6 0 0 6340662.8 3808654.7 3051108.9 8558187.5 1652532.3 9606014.8 25601098.7 9059012.5 0 0 0 0 0 0 0 0 0 0 667516.5 2816692 0 0 0 4828181.5 8529467.8 7305637.9 3983085.8 0 18150779 0 4311495.1 0 4981122.7 768371.6 0 8259736.8 0 0 6576908.4 2105456.9 2235458.9 0 0 6800148.5 15344820.1 6165316 16843857.9 8863127.1 13689209.6 2833824.6 1022283.5 5925610.1 0 2494733.4 19741151.5 0 3950308 3152821.8 7625321.2 0 0 0 0 0 0 4962268.1 0 0 6253571.8 2214689.9 4593956.5 12115844 4245304.8 12197890.5 11357434 0 0 0 12941884.7 3404856.2 12543601.4 297711.3 616954.7 1612389.6 5052798.6 10418292.7 0 0 4348217.7 1295312.1 2743024.9 2639468.8 2590915.6 1875316 19504511.4 15851685.8 6495654 0 13273658.4 0 9127990.9 3571298.3 19678073.9 11061651.5 10163199.9 2326495.5 0 0 3381134.8 0 0 0 0 0 0 0 3503165.3 18856350.5 0 3115582.3 4602483.2 11569152.6 8172836.2 0 3390611.3 0 2440526.3 2461864.7 6260967.4 9713576.4 0 3621891.6 16911095.8 4956618.2 4726734.5 0 0 0 27143743.2 5033848.5 3810335.6 4973740.4 8342695.1 3019309.7 9323597 4592462.1 4637965.3 1461987.2 6820821.4 2580331.2 26712875.3 13000918.6 4412413.9 7435565.4 3390413.4 4744092.1 0 0 0 3925152.5 666.4355_28.2 - - - - - 666.4355 28.2 4 666.4629_28.5 0 0 0 0 0 1119526.5 0 0 0 0 0 0 1186928.3 0 0 0 2802419.8 0 0 0 5715544.4 0 0 2277832.6 0 0 0 0 0 0 4457629.8 0 0 2639383.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3072374.9 0 1056678.4 0 0 0 0 596127.1 0 0 2818120.9 0 0 0 0 0 0 0 0 0 4840704 3431918.4 0 0 0 0 0 0 2006944.8 3206565.9 0 321859 3071668.8 0 1571306.7 0 0 0 3756171.5 4945728.3 0 0 0 0 0 0 2561275.1 2248491.8 1521319.8 1687092 2435384.5 3443834.8 3513635.5 0 214479.9 0 453475.6 4938741.9 0 3987007.9 2218908.3 3276754.2 4233029.6 3993084.6 5713545.6 0 0 3396494.7 1224083.2 0 4237511.1 3512643.4 3148976.2 0 0 0 0 0 0 0 0 0 0 4250205.2 0 2567179.5 0 1792116.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1074531.5 0 0 2759884.8 0 0 0 2833156.9 1234024 0 0 0 0 0 0 2676548.2 0 0 0 0 0 0 0 0 0 0 632152.9 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 1923257.2 0 0 0 0 0 0 0 0 0 0 0 0 0 666.4629_28.5 - - - - - 666.4629 28.5 4 666.5244_52.9 42578334.6 30165120.8 37266830.1 37390440.7 44002698.4 51924174.6 52691648 48482137.7 51165348.8 48493564.3 74405084 48572767 49357636.4 48170376.7 51704901.4 49498919.8 48216968.1 50977933.8 56249143 50316410.4 49844139.3 51885435.7 49473573.6 75092563.8 52508447.8 38145077.8 38621230.5 58509537.2 56751336.7 75841393.6 48314302.9 53232807.7 75219777.8 47134263 58982272.1 71992660.5 58611252.2 53614933.2 51189642.8 49088780.6 53320212 48796542.5 53195442.9 46353766.3 46965686.8 56405340.3 52032156.1 45464624.1 37206756.4 36495769.5 35000766.7 30585242.7 44192755.9 46340275.2 51374306.4 56543554.9 49173776.6 49451556 58911012.8 54059655 59162451.5 72124686.2 59345265.6 50953792.7 58851725.8 67513536 54116391.8 50106742 63852359.2 64883789.2 61923950.1 48812622.6 47747500.4 58158870.7 41927935.9 42510750.9 53234314.6 60450135.1 51954889 58502764.7 57289659.4 62115924.4 74476267.3 48664753.2 51431750.6 51007237.5 47482073 51148588.1 51858984 42366724.6 58256576.4 49610933.5 39362534.1 55368588.8 48419650.1 48744960 49284166.3 30230657.6 29561467.3 28863496.4 30449459 34806492.9 32903412.3 55581010.8 52278769.8 49806594.3 57332777.9 47524372.9 54165056.6 61149574.7 60193298.7 54304844.1 58153077.6 50586144.5 71283730.3 44112261.5 60910150.7 55398514.5 48584257.6 48816977.3 44772144.1 65023586.1 48674932 33292529.5 52922368 49889347.9 88655021.7 47297296.3 53493298 49556338.7 48180656.1 47678439.1 58457391.4 53625099 47245777.1 53069391 50049828.8 0 49129443.2 49324243 50954757 49149201.9 47513862.6 44580189.4 56375465.1 73963677.3 55424902.6 53967223 46447923 33689135.9 50410912.9 17451436.2 45715342.1 52556684 53087712.1 52436208.6 47804007.5 45274348.1 38878737.6 56010595.6 49765436.8 47641342.6 55729122.7 51789903.9 80526355.6 68676378.5 50742688.7 50991936.6 60089367.1 55282964.2 51225249.5 56257169.4 55659839.8 47841766.3 24246769.4 60275072.4 68959855.8 58414315.3 59421363.9 58765647.3 58108832.5 50707639 47461608.8 51741039.6 46177797.4 49674109.4 54862270.5 46478441 52498081.1 49330327.3 48450401.9 48579163.9 44150046.4 48839975.6 53017860.8 52433207.7 56558539.6 51701899.5 32499842.6 31013421.8 34739558.9 32958547.6 55412182.9 63268319.1 57243614.4 58929079.9 60739726.1 60645506.2 57378392.5 61233887.5 57080708.8 66134683.7 56305824.7 59758739.1 56105794.3 60686770.1 55783419.8 55971844.3 49191591.8 57097225.4 53244343.2 56695584.8 38325032.3 37394284.9 56920670.9 53376600.5 69185887.3 53643580.9 48758436.2 53294502.7 52291349.5 40566074.5 51825008.7 45535504.6 0 47681254.4 47080933.9 53421155 59547426 50762064.3 52168568.9 51881776.7 47398897.2 31950492.5 29914649.7 26197005.7 48941229.5 666.5244_52.9 C08572 Uvaricin M+NH4 Unique NA 666.5244 52.9 4 666.7212_57.4 0 0 0 0 206963.7 0 731215.3 525735.4 0 0 0 0 117987.9 534298.4 1360703.2 2497224.5 26719 357689.7 4053817 0 2227700.1 1570359 1075167.6 2441549.2 0 2894652.4 0 0 0 0 0 140454 11225899.9 0 628169.9 3040914 213812.6 2301933.5 610410.7 5928151.7 0 0 3032309.3 2002363.3 2136068.7 1728687.7 0 570704.2 0 0 0 11918891.1 0 0 610905.4 8490962.5 0 370655.9 953356.2 1241300.7 200297.5 1007865.2 1700858.3 1292265 1524888.1 2075198.5 603511.3 1369734.5 505133.3 6395933.6 1461718 344765.9 1239321.4 4705837.6 0 1327669.8 663197.3 461914.3 465082.4 4260752.7 275897 893774.4 1289664.8 1703993.1 0 1723069.2 472760.4 1437287.8 235509.5 3314550.2 1363271.6 1113076.8 546537.3 2127605.9 509449.9 651389.3 148757.9 0 0 0 0 0 0 1323377.2 0 1023268.2 742534.4 0 0 1843828.2 856676.3 1258952.8 1288454.8 0 3064593.8 622186 1233994.4 1095708.9 1268396.4 0 1870526.7 685142.7 1481986.4 0 849191.2 0 2630567.3 2491308.7 889200.5 1417919.9 1107883.2 0 2131357.9 622984.2 15467266.3 1325338 2005263.2 5287767.6 910325.6 1301969.9 993513.7 637107.8 1424389.7 3689973.4 0 1789111.5 1486595.9 1142494.7 0 6349820 0 0 3318458.8 819551.5 794999.2 1200808.3 0 805905.7 0 0 0 0 602088 3117097 5789249 382915.3 0 232687.1 764707 936733.1 0 690869.2 434603 0 0 37454.9 2967432.7 425155.9 0 130121.3 0 2117049.3 57799.9 1543304.5 781090.4 2951092.5 1203656.7 0 805388 8991419.9 1963124.9 1520641.9 9123980.6 0 0 1364280 0 1558448.6 0 1466455.2 0 0 0 0 96997.3 478537.4 4100830.7 3486397.1 6858084.3 0 2418067.9 0 1122620.9 248495.2 3898260 2306798.7 660417.8 3290646.7 0 300747 21503.5 0 0 0 0 0 1905069.2 224891 2269738.7 1406763.9 0 0 0 477180.6 0 3018129.4 0 0 0 2467386.8 1441746.2 0 0 0 3106041.8 0 0 666.7212_57.4 - - - - - 666.7212 57.4 4 667.4367_28 3077756.6 0 0 0 8474168.5 1074634.7 4615435 1324296.7 889677.5 0 964228.7 0 1056159.3 1175281.7 1607196.5 919930.5 0 1046482.4 1071010.7 931963.1 0 0 3108169 0 1758939.8 0 0 3672698.9 0 1105515 0 1266567.3 1308546.5 0 2028082.4 1300108 0 1999853.5 1007755.5 4219859.5 0 0 2453996 943110.1 0 2156623.7 1110312.5 1148647.9 0 0 0 0 0 0 1601936.8 4668833.5 0 0 896632.2 0 0 0 2325590.2 0 0 0 0 0 2671752.4 0 0 0 1146642.9 7686460.3 0 0 0 1414347.8 0 1036728.9 0 872943.2 0 1179194.1 0 0 0 2261694.5 3066323.3 0 2124959.3 0 1385514 3769968.1 1266652.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1069366.5 0 970777.1 0 4175544.3 0 1331644.7 0 300413.9 1270030.8 0 1513815 0 0 0 0 1535994.4 0 0 2489867.3 3087807.7 3284632.2 4351387 0 1924832.3 0 0 0 0 0 2006475.3 0 1578759.4 0 2020298.6 0 0 0 0 0 0 1121450.5 0 0 1068193.4 3189933.6 846432 889757.4 56250.5 2736069.6 1740828.7 3421454 0 0 4992226.4 4977456.4 2003735.8 0 1662202.9 0 2416999 2906287.8 0 0 1434355.3 0 0 0 0 790191.6 2002179.6 1868697.2 398405.4 0 1045667.5 0 1362339.5 0 2393587.7 1285498.7 958454 0 0 0 42774.5 0 2381248 0 0 0 0 0 0 2832348.8 0 0 919573.8 1429172.7 0 0 0 0 0 0 1995772.1 3150650.3 0 0 2840248.9 513722.1 671648.4 0 0 0 5411762.1 0 0 780390.4 1164255.2 0 3814391.3 0 1273994.8 64787.9 1161838 0 5053566.2 0 631389.9 929741.4 0 662888.5 0 0 0 4250466.8 667.4367_28 - - - - - 667.4367 28 4 667.5293_27.7 1924212.3 2289471.5 0 9956964 1556684.7 0 0 2091181.1 409701.5 0 1769525.1 0 1960009.9 0 1370264.4 910343.3 2025666.1 1146018.4 821027.8 1404897.2 0 1898396.3 0 1530145.1 4803193 0 0 2010085 602588.1 1381893.1 1012050.7 1557294.5 2046484.7 0 0 1914959.1 1586100.3 848497.7 2057123.7 2611430.7 0 0 1489028.4 2995904.2 0 3066688.1 3379813.6 2473882 16765713.1 0 0 0 0 0 594471.7 0 0 0 0 0 0 1868809.8 0 0 0 0 0 0 0 0 2568001.3 0 0 0 0 0 237281.3 0 679287.1 0 0 0 0 1771084.8 0 2350005 0 295796.4 0 1682216.9 0 0 0 0 3399257.1 4032088.8 0 0 0 5713398.6 0 0 0 0 0 0 2231153.1 889105.9 7937426.7 804343.2 625799.6 0 0 637474.5 1684803 0 2662507 1825397.2 0 0 0 2204224.6 572362.9 0 0 5331042.5 0 0 1181890.5 0 0 0 0 0 0 0 1918305.6 0 0 999006.9 0 403444.8 341914.1 1482231.6 0 3936065.9 0 0 0 0 0 5422937.6 0 0 0 0 0 0 422701.8 2006554.6 0 0 580695.1 0 670133.4 0 0 0 0 0 5730987.5 0 0 0 0 136166.2 1917284.3 2502697.3 6375616.6 2681752.1 0 0 2295070.3 2115202.8 0 0 0 0 2205410.7 0 0 0 1487905.3 1614063.6 4418299.1 3977228 0 0 0 3007955.2 0 16052716.4 1550486.4 0 0 0 0 2469285 0 297463.8 0 0 2298961.5 0 2825946.2 1742040.2 0 0 3297478.1 2968913.7 0 1276588.7 0 412201.5 0 3065873.6 819781.1 1598166.7 2844927.1 0 0 0 4304162.9 1528468.2 0 1093629.8 852209.9 2665791.5 689476.9 745260.8 2379981.8 0 0 0 0 0 1893877.4 667.5293_27.7 C02681 Ecdysone palmitate;Ecdysone 3-palmitate M+H-2H2O Unique NA 667.5293 27.7 4 667.9101_66 0 0 6336741.7 8635139.4 10508326.5 9188339.2 12079653.1 11860423.5 7756985.1 6507837.2 13621805.4 11613514.1 9347020.4 9715321.2 12903012.4 10108360.5 7969948.3 6934946.5 6048605.9 6682049.6 5044415.3 11519811.7 12010317.5 12116734.5 7143685.2 6804932.1 6877706.8 11891599.9 8052873.7 6962257.7 6110773.2 6843728 6185084 8562112.8 10053712.8 10953108.7 7506754.7 8125930.7 11891556.5 7104302.1 5581519.5 7483912.8 7217738 10123430.7 10635899.7 10084584 6989803.8 8062782.9 7355947.1 8243330.1 0 0 9778544.2 10231285.3 8826564.1 6552655.6 8867542.9 12120437.9 11989760.3 10942721.2 9801126.3 12056388 10452009.5 12560335.4 12963732 9188187.1 6042570.7 11921355.9 7012144.9 7972857.3 6018732.9 6400042.8 4204681.2 7188532.3 6879143.2 9078525.8 7925592.2 11367807 5835166.9 8778342.5 9195662.3 13343066.4 7229313.9 10523802 10235270 8811626.9 5917942.2 9866595.9 9560908.8 8912150.7 11785728.7 6777648.4 7238871.1 7479952.1 6776605.2 9778386.8 7209880.2 6932267 7117592.2 0 0 8536574.4 7215571 12158490.4 5322551 11739862 6703817.3 6550860.7 8118655.7 9168694.9 10964527.2 11419561.1 8760303 6443288.7 6743937.4 7647250.1 6187835.2 11968499.8 8033773.8 7439026.1 11854752.4 9392353.2 8044236.6 7101641.1 7078277.2 6480905.3 8681104.6 9028354 11679922.1 11303285.2 10397966.3 6030961.4 6536835 8012691.7 6544866.1 13858270.9 13853847.5 0 10198199.6 10884482.7 11251407 5665678.3 10442717.7 9725158.2 8174393.5 10831159.2 9215514.5 10086105.9 0 0 9776187.9 5776292.6 10945980.6 10503508.5 9370204.7 10084788.4 6045703.8 13051423.9 7598742.1 6758154.4 6958797.7 7951483.1 9717880.9 7880026.8 7283795.4 8052549.5 8197083.1 6114819.1 12780832.9 11157553.8 11297440.8 9580308.4 11132051.7 9415096.8 6242571.6 8518088.6 7398797.3 12155702.8 7165594.6 8304557.7 7677784.8 7046925.1 10779131.2 8802419.5 9744185.8 9539646.2 15130291.3 7733292.7 11839967.4 7419598.6 7191653.4 9736518.7 6481489.8 6726532.3 8177228.4 10018388.3 10427672.3 2678670.8 0 0 7848512.2 7405919.1 7636425.7 12137368.5 10685739.8 11852396.6 8839944.2 10423769.1 10732657.4 7095588.6 8404596.9 10799086.4 7890792.6 10531976.4 8360134.1 10087857.7 8460983.2 9549574.7 6798395.1 7618307.2 6733743 8995971 9124154.8 8045919.5 7534827.6 7954281.8 19897457 12181446.8 11615827.1 8528061.6 6823347.9 7348085.5 8206934.7 7366021.9 0 7247464.7 7493761.2 10459613.2 7157280.4 6526813.6 9495824.5 7784455.5 8940610.2 6791102.2 7982673.5 0 7019335 667.9101_66 - - - - - 667.9101 66 4 668.4135_65.4 3692228.3 0 7645076.7 0 1913423.6 6191141.6 2087945.5 2210416.3 3277277.8 0 2809161.6 2657141.2 333564.3 1178074.4 2883928.2 3297669.3 303267.3 6692064.2 0 326609.4 8034418.1 1101475.8 2838485.6 1570184.8 0 0 0 2519921.2 4584463.9 0 1951446.9 217849.1 5243559.5 2383923.2 1793757.2 2321227.9 0 0 4045444.5 3369146.1 0 12757350.2 0 267653.5 746302.7 0 254098 824083.7 0 0 0 0 0 0 0 1595947 1876184.3 716893.9 1774372.3 2336178.3 2254629.5 2856025.3 0 2769775.4 1300509.4 2561301 0 2510507.9 802700 6199649 0 0 0 0 0 0 0 0 0 0 0 7954432.3 0 0 0 11574694.1 3875611.2 1204016.4 1164302.8 1099212.1 4878533.8 4493587.3 0 2312239.9 2288067.3 2185336.8 0 0 0 0 0 0 0 2884885.1 0 0 0 0 707412.8 2971175.9 6953313.3 1582075.8 0 3309346.6 0 0 0 2623072.5 697765.2 1114609.1 1611044 913100.5 0 0 0 12459393.2 904354 1532809.1 3169607.6 2838697.3 3236261.4 0 9859456.2 0 0 2389498.7 2163947.5 0 1317371.7 2383611.7 5472418.1 0 1320456.7 1987919.8 1915537.7 3236252.3 0 0 0 0 0 0 1661340.6 1895935.4 1266908.5 1359326 1991367.2 1914627.2 1319764.6 2147831.7 9232091.1 0 2646045.4 0 1360910.9 9230512.3 0 0 9351968.8 2304203.6 2455254.3 0 7258295.5 0 0 1673546.4 0 1890878.2 5574772.3 0 6391428.5 0 1266845.1 0 1060351.7 6016079.4 2569006 1283703.8 0 0 0 1393244 3588621.9 10480716.1 0 1483211 0 0 0 0 0 3205882.9 1871750.6 2250361 2187304.2 0 2972653.4 2098168.1 2506099.6 0 1255225.7 1298957.6 1118246.6 3599947.5 0 1485953.6 7465522.4 11386375.6 172113.4 4987609.2 6793954.7 9738843.6 0 0 1145075.3 0 0 1895621.9 2040326.8 733008.1 713505.5 2527274.2 0 0 0 0 1231444.1 0 0 0 1833578 0 2513582.3 0 0 0 0 668.4135_65.4 C08632;C08953;C10324;C15709;C15756 Papyriferic acid;Hederagenin 3-O-arabinoside;Cauloside A;Heliotrine;9-Heliotrylheliotridine;Spinosyn P;Antibiotic TA M+ACN+Na;M+ACN+Na;2M+ACN+H;M+H-2H2O;M+2Na-H Multiple NA;NA;NA;NA;NA 668.4135 65.4 4;4;4;4;4 668.5228_56 22063292.5 12589193.5 17580118.7 15445571.7 26899221.2 28467994.9 33703213 21219057.8 28053191.1 21281648.1 34612972.6 23711321.8 29218581.4 21996681.9 29076075.3 28068303.4 24459173.8 26737111 31386940.9 28675961.2 22204538.8 23738318.6 30764294.6 30441004.8 23862556.3 21488360.9 17996433.7 20121129.1 35639043.6 31207914.1 28948901.8 27507190.1 23921787 26985304.3 31348803.4 25356600 26561192.3 36456408.4 23336920 29298870.4 30321151.7 25483017.4 24452218.5 22560403 25450460.1 30512722.1 28854374.9 23556517.6 18001813.5 14639876.6 12575415.6 15595058.4 21493492.8 23015414.6 26077964.4 27790434.6 28133762.4 23438248.8 31647771.5 28411029 33134870 32949563.3 29803003.6 22236368.9 30016891.1 34090051.2 28056460.6 22473859.8 29965428.1 33127275 21393109.1 26649772.5 27780283 27591558.4 20418928.5 22978510.6 30299925.2 30976173.8 29343946 30357825 32039958 38506883.4 42370967.3 25020798.9 23836595 20990726.2 21285603.4 25183121.3 22457061 22103096.9 26115396.9 21474055.7 25116007.2 24779716.6 24799849 22231039.4 24292721.3 16074868.3 15924136.2 13340294.9 11868824.5 18411359.9 17445766.9 28279417.6 30150671.8 28736685.2 29330808.3 21341550.9 31665649.5 26370825.7 29845916.3 27219313.2 29003759.2 25592016 23593940.2 18225020 22885369.2 22240935.5 27969031.3 20075844.5 25635198.3 24292580.6 19741349.7 17094453.8 27557320.8 27840829.2 40044343.5 24918692.9 22121955.4 25133715.8 24543980.5 25508009.8 29439572.8 31341857.4 28310248.7 24586367 32344114.2 0 23142421.9 22659349.7 26496406.1 25770334.3 25020678.9 23067299.7 26108520.1 45792291 31234036.6 31755811.6 25425981.9 13237355 26784283.3 8176547.7 25212203.6 28555906.7 29365521.2 28182035 25767509.7 22700007.1 21667686.7 33189593.3 22252906 21484286.6 22446757.5 29171872.1 28874398.9 36970099.1 22633751 22589725.2 24682408.8 30958892.4 29046407.3 25360498.6 29808234.6 31035287 11673800.7 29167530.8 21961453.8 33702004 32621417.7 28046039.5 30080854.8 24196364.9 20752788.3 29274987.5 25331844.7 22370160.8 30799343.7 21640348.5 25922499.3 27152084.5 21940891.9 25003551.3 24512561.2 25159265.1 27672429.6 26277216.7 33560835.7 22149938.2 15657228.7 16670446.1 18348054.8 18058907.6 23562849.6 29507587.4 30872828.9 31395462.1 32186743.6 30542930.2 26370821.9 24741589.9 25805304 30269700 28703040.4 32333777.8 26601904.7 28121386.6 26518964.7 30290013.5 23228913 25776616.2 23783602 28947895.5 23951038.1 21712909.4 24601945 25274003.3 52389495 27923620.5 23268647.3 25436718.1 23892383.6 19750227.2 25766145.4 23572779.4 32689647 23734544.2 23335815.2 26464862.9 23879523.8 25209013.5 27580460 24468708 25775192.1 17640026.8 16948108.2 14742154.6 29274476.6 668.5228_56 - - - - - 668.5228 56 4 668.7187_57.5 1742680.7 0 3305457.1 0 1936188 3391882 4460902.5 2275206.1 3311689.6 1510765.8 3112458.3 1843132.2 2604892.1 3776804.3 2601917.8 3534884.5 1772595.8 2353676.6 1562058.9 1172976.3 2398035.5 3802064.6 3892628.9 2871931.2 2146041.8 2420784 1891761 2595132.9 2923485.4 3627599.1 1682811 2605108 1681765.4 2877840.3 4160134.3 2588296.5 1690881.6 2791521.1 3422730.4 1604153.5 895495.7 2592460.1 3018741.9 2122559.6 1801124.8 2621212.8 2073453.5 1326051.8 0 3367780.8 0 0 2609683.5 2651882.5 2006955.6 2245953.2 2292804 2050397.5 4093564.1 3645459.2 2927422.4 3983034.4 2728494.2 3402991.6 3497906 2947429.2 2128025.1 4223304.2 3124937.2 2250984.7 1827284.2 2367528.2 1906802.9 1901099.1 1749314.8 2152831.4 2627978.1 3289320.6 2412951.9 2751772 2010267.8 5448617.2 3562344.1 2782714.1 3873720 2126223.3 1728572.2 2875603 1847260.5 1392339.5 2184357.1 1758867.5 1853741 3151764.6 2317167.3 2120747.9 1773983.2 1452112.8 1338990 0 0 1626043.6 2351360.3 3570498.9 2388647.6 2394740.1 2828855 1916131.3 3103274.9 2091838.5 3326057.5 3176129.4 2654500.2 2559495.7 3637637.1 1901965.7 2140290.5 2578157.2 2669995 1887166.8 2380315 1723611.6 1917961.8 2072049.5 2623120.3 1249409.9 6262443.6 2835838.4 2252604.6 3086076.9 2655537.7 1525154.9 1929256.6 2738675.8 1566018.2 3302069.1 2502210.2 0 2654942.3 2578601.8 2602267.1 1966967.8 2753694.5 2594861.3 2070638 4845790.1 2152806 2876442.4 1626373.1 1848007.3 2805995.3 0 3777973.9 2883067.6 5797147.1 3210403.2 2470204.3 2253306.9 1256238.8 2596806.3 1154548.4 1597652.5 2034002 2177626.4 2323197.4 3220307 2084130.3 2264109.1 2635902 3514407.5 2127090.2 2756099.3 3434752.4 3053866.9 2165259.5 2704870.7 2110674 4100180.9 2499783.7 2516515.8 2984269.3 1398840.2 1844552.6 2279783.1 2156688.6 1878374.3 3793068.4 2189537.3 2926621 1824825.5 1387938.4 2222378.8 1335667.4 2173382.7 2422568.3 3202741.5 3212442.9 2641458.3 0 0 1814744.3 1972574.3 2004085.6 4169287.7 4390499.2 3753545.5 4158793 3960702.4 3671866.8 2489714.9 1850114.2 2992689.1 1202354.6 3743634.8 2323588.5 3050174.6 2145759.1 2749451.3 1715172.3 2944382 2239416.5 3080418.3 2098647.7 2063910.6 2660238.8 2164967.9 3447270.1 2684522.7 2797226.8 2413774.7 2127537.9 1204639.1 2100987.4 1662532.9 0 1560296 1893042.2 4305799 2645258.3 2019661.4 2500179.4 2033896.1 2199592.4 1508951.6 1616870.3 0 2346507 668.7187_57.5 - - - - - 668.7187 57.5 4 668.8689_65.8 34537823.2 33648063.1 44503140.4 33007104.1 28769027.1 29721160.4 42066087.3 33536708.5 34486883.4 47352385.1 54186804.7 34954327.7 33149766.5 42223535.9 34881375.4 42154076.4 29654264.5 44283329.2 37735062.2 35021146.1 39142953.6 33116578.8 26814549.2 31849019.6 32995625.5 47427010 34515312.9 43054288.3 45985010.8 29913833.5 35810599.2 28306026.6 37850491.9 46620130.2 33922006.6 44654708 35235809.3 33290775.3 32578335.3 34082983.9 33944674.6 39194391.9 43100377.1 49220462.5 33828608.3 41636052.2 43467665 51531617.3 46000254.3 36102323.3 32207932.6 32049209.1 36257732.4 37135053.4 57299688.5 32687046.4 38040698.2 40489242.5 29229971.3 46502247.4 32966069 29959309.9 33267674 34660310.5 31653710 38623650.2 41320115.6 33470961.2 36827641 53944669.8 46891498.4 34938800 34420527.7 37884866 34285961.3 35420752.8 36282987.9 35222461.2 46772129.5 36460085.6 35704903.2 35078900.4 37329038.4 54491554.9 34432678 33936444.7 39199869.4 36524912.6 36607804.9 33613697.7 31821727.3 52844358.4 36848591 31272852.1 36492965.2 35512728.8 39210560.5 36167522.7 34150157.6 34264526.6 33506537.1 49609182 33022234.3 36655792.8 35987381.3 51821990.6 40012071.1 42646115.6 32318080.6 37691490.8 36504361.8 38550999.6 40967001.1 34339846.2 34988285.9 39464586 41252931.3 38585968.5 38018784.5 37904947.6 32915883 41127272 36169850.3 36212157.5 41872158.5 37472118 26435593.5 37252181.9 36304137.2 36959118.2 36190455.9 40059670 38399305 58493286.1 38914714.9 36632876.4 54771372.5 13765209.6 37815027 35465730.7 35442150.7 40992381.7 34625067.4 34795998 38850054.2 35420955.1 34176979.7 34301949.9 36762798.4 31328093.8 31335671.5 33913198.9 39190698.3 38836367.1 29299902.2 49147578.2 33537718.5 34926615.1 34427170.7 35733601.8 36283670.9 36072242.3 34072298 39844266.8 36644758.8 42288101 38746028.9 40513160.5 54188703.8 32853751.4 37278161.8 51297991.9 37685246.6 34819557.3 35566099.1 34714004.9 36605703.5 38048257.9 54341787.7 49681938.1 36667636 51099347 35720660.4 31197603.7 32181250.7 34154242.3 33825993.2 48017116.8 41160976.2 35119431.7 47373530.3 35540338.5 36198207.4 34310625.2 46751209.8 36581785.2 42716760.5 23480552.7 32981013.9 32622763.9 47406341.5 41213038.3 39718009.1 28452705.9 39953978.2 39585083.1 31424256.7 38797666.4 40486950.2 41674378.5 41634449.4 36863231.3 36318843.4 36897712.3 38753230.7 35685903 42081804.8 38101245.1 39706047.2 60916396.4 41361242.1 36246246.5 33546029.2 34806915.4 39029352.8 38309142.9 34802167.6 36209211.8 36760393.8 39911321 40591014.7 37727835.2 42188789.8 39515814.7 10102611.1 42128281.6 39637321.4 38423419.5 43665687.4 36208228.9 38207796.6 32156795.7 39531023.7 36600871.5 34708062.2 33428573.8 36388084.5 668.8689_65.8 C17103 Costatol 2M+H Unique NA 668.8689 65.8 4 668.8916_64.7 0 43609927.2 50155317.1 26598416.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 42455392.7 32067683.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36769686.4 35642552.6 5917405.6 27608408.2 37082826.4 35090576.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37892399.8 34278367.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25148524.5 0 0 0 0 18349222.2 40335746.1 28872369.7 21791146.9 40039417.2 37969618.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29702830.1 0 0 0 0 0 0 0 0 0 0 0 0 0 7433695.8 0 0 0 0 0 0 0 0 50006532.3 32947929.8 7311536.1 0 18227988.1 24063164.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24309464.6 57287718.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16519583.5 40694220.5 29845509.7 8761880.7 41039518.7 26974195.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19074251.7 24996895.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24396276.7 45603875 33935726.8 0 668.8916_64.7 - - - - - 668.8916 64.7 4 669.3705_65.8 8587391.9 7815618.8 7746444.8 7574992.2 6170449.7 6137930.6 6971095.7 7922978.1 8128621.5 8052411.3 10601590.5 8257163.3 8401896.7 11165915.5 8140573.2 6962330.2 7343085.7 7140350.3 9206327.7 8419111.6 10111850.6 7673445 5095825.5 6987535.5 8113101.9 8772455.1 7698662.4 7641372.7 11143629.7 6206396.9 8485389 6306620.9 9424420.3 8286891.3 11441002.3 8843294.4 8352272.1 7825892.4 7317564.8 8066211.4 8172606.3 6346590.3 7203578.7 6072796.3 7599985 7650366.3 12212078.6 10453006.9 7896351.6 8911005.7 7856969 7004851.6 8304723.9 8017778.8 9576309.7 6914584.4 8210106.3 12635781.4 6686542.4 7054422.2 7216677.1 6497364 7710898.8 7291044.5 14697039.2 8639575.8 6151390.2 7183615.9 8036304.8 8480696.8 10474109.5 10085739.7 7347874.3 8468081.1 7351772.1 7547685.6 8003417.3 7590168.9 7905976.4 8127158.7 7497333.9 7491461.4 8624763 8333425.2 7428384.2 7012328.2 9318744.8 8296686.7 7822918.5 7568375.8 7242420.1 7780932.9 8398608.5 7114041.2 7993625.4 8280968.7 9221919.9 8315690.1 7539187.3 7507566.8 7418522.3 7640567 7298560.9 8075518.5 8613020.4 8113198.4 9263368.1 9481897 6443061.1 8973886.7 8184112.7 8592868.3 10159416.6 7811572.3 7372779.8 8869009 10035120 8290951.2 8761132.6 8563069 6805644.2 10174204.3 7992270.4 8273244.2 9775974.1 8347201.8 5260205.6 8460024 7866196.3 8280838.9 8449578.8 9027118.1 8219595.1 10168864 8839382.5 8124065.9 8749295.2 760604.7 8177046.9 7438301.4 7865865.7 9400500.2 7585005 7849641.1 8619569 7763544.8 7905735.8 7233127.8 8346447.1 6836849.9 6700001.2 7103218 8635237.8 8386356.6 6433117.9 7342933 7140684.1 9821710.9 7416360.8 7714578.8 15686859.4 7795404.9 7213468 8875440.4 7841715.4 9122370.8 8752862.9 8729564 8452167.9 9775638.1 8341798.7 8271911.9 7827267.5 7377352 7496642.7 7479644.1 8199692.1 7824122.5 8545501.7 8071504.5 8126526 11272859.4 7652120.6 9961605.5 6930724.2 7240921.5 6999144.5 7929998.9 10286242.1 7388237.5 10280722 7242351.9 7801045 9101196 7817502.1 11836867.6 8236085 6939209.4 7086950.2 7408931.2 7608565.9 8632241.6 8299842.3 7037549.4 10728994.4 8383333.4 7307566.9 7973760.4 8478298.1 8742179.6 8564597.4 7989351.1 17820688.2 8236974.6 8575210.1 7897505.6 8592394.3 8135063.7 8334312.9 8381045 8557705.5 9707506.3 7639133.9 7755110.9 8176721 7877362.6 7821635.7 7899685.2 8045617 8243228.9 8424836.9 8077816.2 8725368 8238535.7 4680633.3 8422019.1 8365863.3 8243481.3 8560954.9 7837598.3 8422167.4 7310855 8492451.2 8064633.4 7659049.3 7402160.9 7946442.2 669.3705_65.8 C10014;C11954 Scutianine F;5-Oxoavermectin 2b aglycone M+NH4;M+2ACN+H Multiple NA;NA 669.3705 65.8 4;4 669.406_65.5 5246161.7 6828720.1 0 6163261 5804638.5 6193063.2 5335330.8 7263396.4 7112976.5 7572798.6 0 8275388.6 0 3897599.9 4218702.1 5364153 0 6172852.5 7257855.9 6546604.1 0 6184350.7 4826497.5 6546753.5 8567463.8 6018694.9 0 20527371 7007104.7 0 6005730.4 6369267.9 5818392.9 6022793.2 0 5088344.7 7514387 7803988 7496980.4 6513547.1 6876756.8 0 4846968.4 6754332.3 7149915.2 6239454.7 6051617.1 6475478.9 5682340.1 0 6435323.9 0 0 0 3957541.2 0 5651151 6747610.8 9185007.1 6545422.7 9320803.7 9749013.7 3670433.2 0 10336177.9 6580411.7 0 5626167.2 0 8418391 15495587.2 6125525 7897595.6 6360146.8 0 0 5094411.7 0 6529166.3 6857355.4 7963164.5 5036903.7 0 0 5405594.7 5311053.8 6548742.2 6476150.9 6963228.9 4564661.7 0 6275263.6 0 3908416.6 3892213.2 6218938.4 5912181.6 0 0 0 7057024.9 0 0 0 8203944 7391340.4 5717371.9 6694640.6 4321467.8 6773445.7 4572714.6 0 7906130 8491727.8 9487670.3 11123148.7 3330904.2 3120728.9 5176750.5 3680388.8 6268944.2 3431754.5 6044637.1 0 0 5213411.3 10604705 6405617.1 8715918 5571720.9 5956450.3 6110771.7 11864811.6 6032497.5 6049514.2 5290021.1 5103742 0 4398070 3480921.4 4694900.4 6308445 0 8439498.9 5959548.9 7305219.8 0 0 9362647.9 6836618.4 0 2910633 7769006.4 0 0 0 7099181.3 6765371.1 6633543.7 4054938.2 7881371 4813257 4292524 6753143.6 4442956.6 0 0 0 3692915.1 7474226.1 0 5445611.2 7265962.8 0 0 11394946.4 6112929.9 5472960 4596812.5 5652214.4 0 4167434 0 15366805.2 7962109.5 7995251.8 8811722.5 6091591.3 6631687.5 5995602.2 6757650 7313034.8 7296412.6 9785264 7967570.8 0 0 0 0 7508500 0 7070463.1 0 5239145.7 0 0 6195550.3 9457517.3 5995271.8 4748536.3 4595943.5 0 9017490.8 0 0 5782568.9 0 6301623.6 4984567.8 6231881.7 0 0 0 0 0 9721663.7 15576591.7 0 3890147.5 0 0 0 4327034.4 0 0 5620572.2 7269001.9 8685466 0 7108601.6 4468366.5 0 0 5147264 0 5801378.3 0 669.406_65.5 C09878;C11969;C18699 Lycofawcine;68a-Seco-68a-deoxy-5-oxoavermectin 2a aglycone;(-)-Jasmonoyl-L-isoleucine;(-)-JA-L-Ile 2M+Na;M+2ACN+H;2M+Na Multiple NA;NA;NA 669.406 65.5 4;4;4 669.5608_28.8 0 3738498.7 3762219.2 5959228.9 0 0 0 0 0 0 14042738.1 0 0 0 0 0 0 0 9008435.1 0 0 0 0 0 0 3127870.8 0 4360989.4 0 9570615 5874237.7 0 9821244.3 0 0 10838954.6 6084187.8 0 0 3183016.7 3992364.5 0 0 0 0 0 0 0 4773788 6235523.6 3446401.4 0 0 0 4808849.1 0 0 0 0 0 0 4112584.3 0 0 0 0 0 0 0 0 4960190.1 0 0 0 0 4929292.8 0 0 0 0 4423639.8 0 0 0 0 0 0 0 0 0 0 8151875.2 0 0 0 0 0 2494657.4 5150614.1 0 0 4529219.7 2673664.1 0 6771133.3 0 2905544.4 0 0 0 0 0 0 0 2739535 0 5490564.7 9628936.4 0 0 0 6261141.3 0 0 0 0 0 0 5944038.6 0 0 7126717.4 0 0 0 2591850.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3998767.3 0 6199238.4 0 0 0 0 0 0 0 0 4801918.2 0 0 0 0 0 7521673.4 0 9697597.8 0 0 0 7929437.7 8260244.5 2580328.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3766157.4 4374079.8 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 10729647.5 0 0 9702924.9 0 0 0 0 0 0 0 0 11523577.2 0 0 0 0 0 0 6298615.6 0 669.5608_28.8 C05812 2-Octaprenyl-6-methoxyphenol M+H Unique NA 669.5608 28.8 3 669.8739_65.6 9199149.9 10209987.8 8678619.4 8104385.1 10834066.6 8297876.2 8667886.2 10222562.2 11409595.5 12550970.9 8851319.3 12110070.3 9307000.2 9726804.5 8945761.7 8735086.5 8575053 10686194.4 12955272.8 9621172.4 11552717.4 9221692.5 6949886.1 8307122.5 11469985.5 9320983.8 8123734.6 9725476.6 9753037.5 8115802.9 9372923.9 8743305.3 9677661.7 10075055.9 9402465.1 10633838 12063972.4 11565831.8 11697355 11017410.4 11413390.8 13573660.4 10136130.4 9506666.2 13145436.9 10623353.9 10128532.1 10396618.7 9801015.2 10343402.7 8871388.4 11544078.2 11407536.8 10679524.9 10063523 8204033.2 9414299.1 12109469.4 7258756.6 11603089.6 11812876.4 11011686.9 8956840.9 8494546.3 11115205.3 10818341 7899476.5 9869515.6 9273217.3 10624205.1 12023532.1 11185146.5 11860724 10219321.8 10888693.6 9718172.3 10605017.8 12108797.5 10755630.4 10967759.5 12289543.5 9812850.1 10976107.9 9616341.7 9477387.9 9961435.8 9248436.6 9145963.9 10606615.9 8484028.3 7100543.4 10353153.3 6869412 8013248.7 7799657.3 8323519.2 10660033 9213996.6 9168074.9 9075852 9698730.9 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2421398.9 0 2543981.8 3798919.7 0 0 3362331 1700257.9 1758992.6 6878509.5 802127.1 919417.1 5065639 961182.4 1725890.8 6779208.1 2001927.6 3553333.2 7176927.1 5319269.8 1909318.3 3848778.1 1152543.6 2814494.8 5071043.8 1155093.3 6953437.7 3368894.9 3985093.5 487530.8 1090319.3 0 2910762.3 4691447.4 1458903.4 1899508.7 1274102.8 0 786568.3 1739230.6 2082270.6 3013423.9 2104591 837199.7 2618099.5 866009.4 1459733.7 966984.8 1320381.2 1276953 2454665 1727178.9 2189467.2 12739806.2 3478400.9 2049317.3 3199331.2 2335586 4967521.5 2870273.5 1981486 1441494.3 10779446.2 8559740.1 2060945.4 1728124.4 896137 0 2041196.5 1777752.5 4344075 2149055.7 1867104.9 6790630.6 1039787 2829667.1 1572929.9 1829927.8 1614800.9 1922878.9 0 1918793.9 2568059 3341584.3 689223.2 5234299.9 2988734.7 1914012 1072361.8 2446513.1 1075274.1 3122399.8 1159720.5 10117855.7 1325412.3 2480241.4 2299090 662405.8 560034.4 3264093.2 0 2963147.2 0 7108898.5 5507755.2 3370088.8 0 1183224.1 1535527.8 701263 3795432.3 257570.6 691743.4 525117.6 8257339 4399910.5 7339894.6 3531626.1 5802918.3 1960588.1 1272713.8 6047008.9 620973.3 1131846.1 1302038.2 0 2010158.1 3351298.2 4495172.9 0 5420374.3 1688785.4 853649.7 3337350.1 2123791 1797692.7 1707275 3094147.7 2003299.9 737560.3 6589451.1 1700095.3 2399440.6 1296112.1 1524216.7 1534556.9 0 6604444.5 353746.3 2194142.3 0 0 370350.6 6323786.3 3169522.6 0 1514961.3 2658058.3 961202 1625555.8 1323223.5 3280063.7 2433618.9 3660956.7 1554470 1884939.2 2485187.5 1042809.9 1952262.1 2940128.1 2126063 5171635.2 3438631.4 1886434.3 2182607.1 6751513.2 1848349.9 2104331 5135488 1954910.2 1559465 0 4229835.6 1879162.7 1418018 878970.8 2123381.8 1750844.7 0 2462426.2 1994185.8 9303444.4 2458891 2052721.3 1288729.9 1664205.1 1629136.8 2114824.5 1719441.8 12975940.4 704686.8 670.3743_66 C11362;C13902;C15842;C19242 BQ 485;Perhydroazepino-N-carbonyl-L-Leu-D-Trp-D-Trp;1-Palmitoyl-2-(5-keto-8-oxo-6-octenoyl)-sn-glycero-3-phosphatidylcholine;Lipomycin;alpha-Lipomycin;Fumonisin B2 M+ACN+H;M+Na;M+2ACN+H;M+H-2H2O Multiple NA;NA;NA;NA 670.3743 66 4;4;4;4 670.4684_25.8 13270703.8 8235633.3 0 0 9339298.3 9597711.9 6903943.8 11152713.9 10819368.8 11650681.5 7751617.3 9741447.8 9862744.9 7155205.8 9776711 9451343.9 9499826.8 11714036.4 10726292.1 9856224.1 9445195.8 9844132.7 8517106.6 7158652.6 12506690.6 0 0 7945605.1 9150660.4 13362168.4 9442336.3 9628427.5 13371953.3 8671072.8 10239687.7 11659335.5 10142761.7 10440819.2 9379938 9137852 18628219.3 9506657.2 11520946.6 11584430.9 9620306.5 13567360.9 9790493.5 8622339.6 0 0 7446903.2 8804822.7 0 0 9434627.5 9589320.2 12007135.6 9427495.5 8769996 10052289.6 8881902.3 12561217.3 11075385.6 9049405.2 10716067.8 11081089 10586671.4 10801055.2 8268130.5 13861690 12393804.2 11650742 8862301.8 11992550.7 0 0 11353883.3 8628896.3 12133929.2 15117499.7 8001627.1 9806157.5 11973284.5 11414347 6933339.1 10035505.8 7498550.9 10955604.4 9979615.5 8576831.8 7262498.4 13947855.2 6060906.1 10330367.2 9574286.8 10524159.5 9352259.6 0 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3805412.1 3090349.1 2392947.8 2826851.6 3472636 1338791.4 3709886.7 2614895.1 3738292.9 2218846.5 2995766.7 3150295.4 2736802.5 2129077.4 1503409.3 2323462.7 2888479.4 5097889.7 1996620.1 3202626.8 1391242.3 1774170.6 2129117.4 1602672.1 1531468.8 1961585.5 2502412 2765664.3 3619973.5 0 3380241 3095868.5 2824181.2 2044371.1 4673234.5 4265834.5 2433295.3 3759196.7 3456591.7 3992279.3 2036301.9 2470849.5 3239429.4 1668141 3828606.9 2117077.7 4503678.2 2342317.2 4092340.9 1542470.1 2742196 2320091.5 2959736.1 2904887.1 3967697.3 3285653.3 2251044.8 4016882.4 3866251 3290163 3228260.1 1989371 1334392.1 2804757.6 2450039.2 0 1428358.6 2302841.4 3755777.4 2704696.7 2480458.9 2793432.6 2022301.9 1709633.4 3672453.1 2419156.5 0 1794918 670.7138_57.4 C13863 23-Di-O-phytanyl-sn-glycerol;Archaeol M+NH4 Unique NA 670.7138 57.4 4 670.8894_61.7 0 6831942.5 9278009.9 9005472.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6201342.7 8277645.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7689083.1 8593238.6 3915121.8 5845228.4 9221682.3 9713354.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8200068.4 9396718.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4581223.4 0 0 0 0 5967842.5 7599999.3 6298115.5 5443291.7 9301717.3 6176475.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7040499.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9819301.3 9029141 6839608.8 4870310.8 8088697.6 5463960 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7923807.7 7594916.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8972880.6 9693732.5 5981482.3 5364008.5 7331059.7 8531388.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6061968.7 9126088 0 0 0 0 0 0 0 4139548.5 0 0 0 0 0 0 0 0 0 0 0 6729822.4 7332933.2 5822070.5 0 670.8894_61.7 - - - - - 670.8894 61.7 4 670.9208_65.5 5305527 0 0 0 2088366.2 1385484.2 1673754.5 1172903 1311751.8 1533952.1 1259552.2 1612915 2718096.5 1565583.5 1360575.1 1632576.1 1479131.6 2128725.5 1191243.5 1221511.2 1673193.1 1462134.5 1598809.5 1477459.4 1436676.2 1401613.1 0 1387152.6 1479843.5 1249025.4 1582209.4 1482329.2 1438771.8 1333366.7 1278953.5 1296514 1292950.3 1595972.7 1590472.9 1638428.4 1850234.7 1307816.8 1799425.2 2537371 1890212.8 1840704.8 2178003.6 2550273.2 4566752.7 0 2063087.8 2180842.3 0 0 1749208.6 1942809.5 2300716 1925968.6 4358507.6 1296471.9 1269989.5 935636.2 2128487.2 1488675.6 1233588.1 1723715.1 1310450.7 1354556.9 3067194 1490373.4 1393392 1881401.5 1576260.3 2062219.4 0 0 1763905.3 1318851.9 1973749.9 1807846.2 1334863.6 1720060.1 1635311.3 1556175.8 1818357.9 1159808.8 1654976.1 1585282.2 1153412 1608471.7 892100.6 1186617.8 1489946.5 3012233.4 1964039.8 2201951.8 1547135.4 614473.2 0 3456975.2 1195353.2 0 2927765.2 645699.4 1538283.5 1253999.8 2573055.7 1686103.1 1720114.6 1464919 1756171.5 1531336.4 1218794.2 1308777.1 1524287.9 2142432.6 1417115.1 1365941 1353127.3 1437189.6 1542347.1 1228893.7 1678131.2 1333322.2 1856467.2 1867839.1 1615430.5 1324227.4 1118896.2 2561148.3 1206402.9 1824888.3 1330586.7 1689078.3 2080431.3 1266911.1 1992107.5 4321605.9 1219770.4 3260967.2 1971870 1420174.1 1869021.9 1735075.9 1559280.2 1382437 0 0 4229525.8 2134543.6 3918555.8 3878483.1 1071282.5 1280324.9 4029854.2 813417.2 1908143.3 1280164.7 1958937.4 3621420.2 1796924.6 1858941.1 1746180 1867979.4 1295269.3 2704500 2103348.9 1808332.3 895470.3 1382377.8 1512280.7 1443877.5 1530714 0 0 1229555.6 1719220.4 2367757.4 1333124.1 1658522.6 1785005.1 1621590.4 1251267 1323969 1048897.3 2019384.7 1184473.8 1427016 1440288.9 1640549.5 1213845.5 1247986.9 1794125.8 1210449.5 1505731.4 1403306.9 0 0 0 2123884.5 2142669 0 1378194.2 1060732.5 1428789.4 1201234.9 1698758.6 1431885.9 1505674.7 4564821.3 923991.7 1625021.2 2153351.2 1355861.8 1480064.5 1357698.6 1761170.1 1351662.6 2164369.7 1600607 1092206.7 1504112.7 1417039.4 0 1766236.1 1274791 1346515.4 900615.1 3590257 1834132.4 1314421.4 2410334.4 1480311.7 1881925 0 1441676.7 1817212.5 1043963.3 1268176.7 1570448.2 2689849.1 969672.9 1114791.1 2135031.7 2526583.9 2543983.4 2933962.5 670.9208_65.5 - - - - - 670.9208 65.5 4 671.398_43.6 0 0 0 0 2637105.2 1734513.5 2024022.7 0 2164717 1909557.1 2256688.1 2166614.1 1574164.9 2000578.2 1697620.9 0 1784636.1 2437593.5 0 1896290.5 3327159.9 2499160 1362078.4 1778258.2 2857563.4 0 0 0 1893644.6 0 3224404.6 2194070.7 0 2282304.4 11909831.5 1826366.7 1833604.7 2279241.8 2459698.3 0 1773697.1 0 1319708.7 0 1834541.3 0 1850332.8 2060491.2 3624419 1552556.2 7331675.9 0 0 0 3199820.2 992466.2 1581424.9 2198122.6 4703492.5 1843097.1 2984800.8 3448515.7 2403142.3 7610530.1 3066957.5 3305400.1 4106199.3 702769.6 0 1532587.8 1181532 3849657.7 2853216 0 0 1087494.5 2241511.1 423049.6 0 0 787201 2303941.9 2147245.6 1285000.8 2287391.8 0 723357.3 2689487.2 2235012.4 0 0 0 0 0 949309.2 8303444.5 2417756.3 0 0 0 0 0 0 1204573.9 0 0 2990347.5 1120585.2 0 2597188.1 1857479.3 1620621.6 2643385.3 2396037.8 7584181.8 3461611.8 2615807 0 1495506.8 1157393.7 694322.4 2675732.5 3053911.1 7986411.4 1209361 2315134 0 606695 586105.4 1699496.4 3432411.8 1821146.3 0 0 0 3064863.8 2776937.4 0 717897.1 0 0 0 0 2001566.8 5140840.8 2940355.4 0 0 0 0 3805417.5 0 2925763.3 0 0 1584758.2 0 1106990.1 0 0 3728896.4 0 0 2625603.5 0 0 2914644.8 1327951.7 0 0 2168921.9 0 3603760.8 0 0 1048057.8 0 1763989.6 2322813.2 0 2053574.3 1982291.6 1900720.2 2160489.9 1992231 2072528.4 0 1388181.2 2550950.8 2575741.9 2292022.9 0 3330482.7 0 1805489.6 10276365.4 0 0 0 0 0 0 1681629.7 0 3583614.8 2605354.5 2723233.1 3626866.1 3002911.9 0 660434.2 0 0 2315419.5 3012150.4 1930337.6 1880770.3 2854510.9 6775838.4 2190806 0 0 0 0 0 3565719.6 0 0 1523275.2 2630788.8 2794603.9 0 2957645.6 0 0 1541825.3 0 2952122.3 0 0 0 0 1445519.8 0 0 0 1491779.3 671.398_43.6 C13299 Fungichromin;Pentamycin M+H Unique NA 671.398 43.6 3 671.4724_25.8 3935086.2 3979732 0 0 2734918.1 2709308.4 2065367.1 3724315.9 3564792.5 2584014 0 2879792.2 2994091.3 1296477.4 2654305.3 2392949.5 2628685.6 2875994.7 1189931.4 3004829.9 2451024.9 2819591.6 2068991.7 2293480.5 3813622.3 0 0 2103388.7 2123251.5 0 3336735.2 3121503.5 0 2522556.3 3266861.1 0 2576695.6 2394685.1 2344485.4 3327961.4 2044404.7 3767605.9 3284777.1 4488432.7 3563504.1 4489208.3 3435556.1 5817481.4 0 0 4102686.5 5423459.7 0 0 2684064.3 2971984.2 2873141.8 2931116.6 3137735.7 3419020.2 3144223.7 3586312.8 2351280.6 2532735.3 3061360.9 3877245.8 2101351.1 2749220.5 2072232 2744280.8 2782509.5 3112093.3 2209472.1 2718068.2 0 0 2933104.6 2436414.5 2995357.4 2569351.9 2934435.7 4002040.3 2995179.7 5674859.6 2904274.6 2582194.1 3082975.8 3001244.9 3083606.3 6072730.1 2329716.7 2794454 2558458.1 2817538.6 2312435.7 5807213.5 2350732.7 0 0 2518053.8 0 0 0 2275788 0 3302596.6 3112566.4 3648877.2 2207945 3350957.6 2625493.7 2510512.3 2659081.2 3849447.9 1542584.9 2116755.8 4794286.6 2306731.4 2456862.1 2949721.1 2587153.1 2337432.4 2608180.2 0 3114959.3 2224159 2293379.9 3089758.8 3860067.1 2331306.9 2420953.3 5720812.9 2233548.4 2815206 3602272.2 2833484.8 5260337.7 0 3146028.8 2736016.3 2708166.4 2069164.8 2787556 4124143 2889499.9 2446094.8 0 0 4126795.2 558106.1 0 0 2079542.1 3746867.1 1608021.6 3028111.9 2204861.1 3265176.9 2066900.1 2529649.7 2370486.5 2789351.5 4388844.2 3885865.8 2806631.6 4729596.9 3025132.3 2642749.6 3435106.3 2676053 2878358.7 2249865.4 2102295.3 3643247.6 0 4001402.2 3027584.2 2694871.6 2409643.7 2986574 3402380.1 3460140.6 2709850.4 2756802 2968201.8 2448528 4799480.4 2882529.5 3008258.8 3646755 2314764.5 2845104.4 2951148.8 2696640.4 3093238 2613430.4 0 0 5702957.1 4192191.3 0 0 2724616.5 2547116.5 2990629.8 2614174.2 3375977.8 3304600.2 2513966.9 2854983.3 3099074.2 2141471.4 5615918.5 3236479.5 2468930.7 3456115.7 3160988.1 2698210 2593566.1 3149188.4 7312614.9 2559563.8 0 0 3954991.8 2737410.6 3182836.4 2407807.8 2414600.5 2521884.6 3487474.4 3167457.9 2567317.1 2201961 0 2633696.3 2071731.5 3781774.6 4364858.6 2631054.7 2501822.8 2917240.4 2847308.7 0 0 0 2586279.5 671.4724_25.8 - - - - - 671.4724 25.8 4 671.5758_32.6 0 2567913 3490770.4 5384661.7 0 0 0 0 0 0 6228943.1 0 0 0 0 0 0 0 1607028 0 0 0 0 1456833.7 0 681036.8 2085436.3 132352 0 0 0 0 3538633.8 0 0 4228151.1 3850165.2 0 0 0 0 0 0 0 0 0 0 0 3581055.3 7099999 3175275 0 0 0 0 0 0 0 2409382.8 0 0 1549894.5 0 0 0 0 0 0 0 0 2358435.8 0 0 0 7158206 2375559.5 0 0 0 0 1847228.3 0 0 0 0 0 0 0 0 0 0 2320796 0 0 0 0 0 2267794 10748265.3 2060219 0 1679610.1 8480858.6 0 0 0 0 0 0 0 0 0 0 0 0 0 1583254.1 5515130.8 0 0 0 0 0 1730814.2 0 0 0 0 1524592 0 0 1380810.6 0 0 0 2219565.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7186714.6 0 1860975.1 0 0 616294.6 0 0 0 0 0 1572039.2 0 1284416.8 0 0 0 5442114.9 0 0 0 0 3303352.2 3944270.5 2936432.7 1574328.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3786800.5 2670078.9 1674806.6 3032705.9 9156531.2 2553111.1 0 0 0 0 0 2646893.8 0 0 0 0 0 0 0 0 0 0 0 0 1169324.8 3416774.2 0 0 2829810.1 0 0 0 0 0 0 0 0 0 0 0 5195529.9 0 0 0 0 3584045.9 4260115.1 2537900.4 0 671.5758_32.6 C15441 Cholesteryl linoleate;(ZZ)-(3beta)-Cholest-5-en-3-ol 912-octadecadienoate M+Na Unique InChIKey=NAACPBBQTFFYQB-LJAITQKLSA-N 671.5758 32.6 4 672.516_54.9 0 4051506 3480492.1 0 0 0 0 0 0 0 5026944.7 0 0 0 4689470.8 0 4362983.9 0 0 0 0 0 0 5007805.3 0 0 2712089.8 0 0 5317135.7 0 0 0 0 7787273.8 4661734.2 5840433.9 5282546.8 5192940.4 5195912.6 0 0 4987838.1 0 4038880.9 5016478.5 0 0 0 0 0 4691066.1 0 0 0 0 0 0 0 0 0 7231055.8 0 0 5837639.7 0 0 0 0 0 4586543.8 0 0 0 0 3849451.1 5142310.2 0 5984531.5 0 0 0 0 0 0 0 0 5077114.2 0 3476319.6 0 4582907 0 5582636.3 4129260.9 0 0 0 0 0 3529856.6 0 0 0 0 0 5799309 0 5050359.2 6218157.7 6603538.7 5686834.9 0 5359167 6212460.3 3963326.7 3852335.1 5134267.6 4758855.8 4673946.3 4220504 6956355.5 4353942.4 0 5327260.7 0 0 4097560.9 3894662.4 0 4911906.3 0 5993650.3 4961315.7 0 0 5434445.7 0 0 4095588.2 0 4236412.8 0 0 5711234.7 0 3517411.1 0 0 0 6267418.7 0 0 0 0 0 0 0 3470375.7 0 0 0 0 4218118.2 0 5720015.1 0 4843332 4438052.4 0 0 4140940.2 0 0 0 4843516.1 3966953.4 6931908.6 0 0 0 0 0 5490970.4 0 0 6011874 4885683.4 4508962.1 5087285.2 4894028.2 0 0 4129991.4 0 0 4114197.4 0 0 2715336.2 0 0 0 0 0 0 6797250.1 5606350.6 5414791.2 5405353.6 0 0 0 6636395.9 0 0 0 0 0 4091571.2 0 0 0 0 0 4646934.7 0 0 0 0 0 0 0 0 0 4389207.2 0 0 5733589.9 4630973.9 0 4861022.1 4862970.2 0 0 3170987.5 4870394.8 672.516_54.9 - - - - - 672.516 54.9 4 672.5395_49.7 0 0 7521140.5 14280219.8 0 0 8022296.4 0 0 0 0 6705078.7 0 0 0 7897570.7 0 0 0 8380070.6 0 8256270.4 0 0 0 0 2355921.5 0 0 0 0 0 0 0 0 0 0 0 0 7301839.5 7910725.6 0 5598759.1 0 2367091.9 0 7325998.7 0 9799966.4 8528000.3 6741348.6 14356417.1 0 7447458 0 0 6034526.2 12785477.5 0 0 14216505.2 0 0 0 0 0 0 5027818 6929077.7 7719492.3 2705475.3 9091949.4 2732361.3 0 0 4964246.9 0 10089587.5 0 2841337.3 0 0 0 0 7221883.7 0 5145799.2 0 0 4488086.4 0 0 14188033.4 0 3324621.5 5654108.1 5641089.2 0 8572641.2 14035091.9 7976653.3 9845150.9 0 0 0 0 12045431.5 0 0 6971325 0 0 7619428.9 0 0 0 0 0 0 0 0 0 0 0 7012779.3 15034550.8 0 0 0 0 0 6969460.2 0 0 0 0 0 543391.6 6408895.9 0 0 3534862 0 0 0 0 1638262.7 0 0 0 8749268.4 6692143.1 0 0 0 0 0 0 5763653.4 6507771.3 0 12471832.7 0 3897344.4 0 0 0 5900385 18151293.4 0 0 12075159.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2777560.5 0 4435065.6 7684166.9 7025621.1 0 0 0 0 0 7600209.1 6706097.2 6583548.7 0 0 0 5222505.5 0 7690678.6 7874418 0 6928147.8 0 7159142.6 4008488.1 8557358.6 1741293.8 6108722.5 0 17322513.7 11506281.1 7019230.9 6303491 0 0 0 0 5292384.8 16968119.2 5524587.6 0 1356363.6 12733386.3 2714335.9 0 0 11652043.7 0 3844525.3 0 8969064.4 0 7336620.4 5810778.6 672.5395_49.7 - - - - - 672.5395 49.7 4 672.5589_54.8 14090536 36856904 4258968 18948194.4 20750973.5 26938457.1 24056211 20665173.2 25196849.9 24758588.7 18549286.3 21242550.7 23777376.9 21873192.5 17579960.8 21679129.7 18738587.3 22226064.7 25707372.7 25667745.2 25026195.5 27642182.6 22424290.8 16284129.7 26897921.2 16485251.7 10427207.8 19079015.1 26874833.3 31122998.7 22139585 21455406.4 27448726.4 22934503.6 19164215.8 20424630.5 28658136 21526539.9 17118911.8 16456229.1 20063407.7 17603850.4 18668260.8 15046089.7 15563852.9 22311470 14808728.5 14383257.3 14989130.7 11610181.9 50497126.9 51613323.9 17439336.3 12183638.7 19857148 20640202 20202273.2 17472719.2 21589422.2 25935748.4 19547504.9 21473726.2 26474199.6 21178858.2 17720433.8 23895026.1 22777353.1 21405002.9 23727709.3 26695964.4 15553209.1 17634568.6 16183830.1 25146892 24461231.5 18604523 20113851.4 22258100.1 18868586.4 21786569.3 27586822.3 30193196.9 32554354.6 23523082.7 25329447.9 19658686.1 19945135.1 18519771.6 25761108.3 13828108.6 24576263 20809437.7 16895409.1 22261367 15630172.2 20932098.8 19361104.3 9916207.5 5216288.7 29776611.3 72032611.6 21467962.1 16645593.7 22579694.8 22203019.1 22622933.7 21433492.3 20268803.7 19750937.5 20698064.3 21792285 20949207.7 22920289.6 20044616.8 24222386.8 18251994.6 20401602.4 16984126.9 18587336.9 18917194.3 18596115.8 20264604.9 19614861.7 16911216.6 20729277.7 19483705.2 27250804.4 19853623 21534531.7 21753435 19942816.7 20226578 21531597.7 20660995.4 18989524.4 20110485.2 19749314.3 0 21061940.9 19807739.4 21812915.1 20187056.9 20105233.6 20030458.9 21328950.5 25661716.4 19990442.9 22462301.2 28567602.1 43171836.8 14669009 6509300.8 20660970.2 16897709 21571414.2 21716964.6 21511811 19744436.5 14809684.3 23134255.5 20753519.1 20797942.8 17296841.6 20156257.2 24102517.1 26237685.8 21334141.8 20142742.3 18627085.7 23230887.8 21135865 21993704 25999478.7 14980371.5 6053376.5 29814425.2 26491677 21003021.7 22598786.8 26906378.1 26497751.3 23407332.5 18416138.2 17517751.1 19599015.6 21181476.3 20919630.3 17996536.8 20740975.4 17078441.5 15807693.2 22715446.6 18470960.1 18478858.6 23061854.8 23120287.8 19606421.8 13088088.4 52847117 65266094.5 12435141.2 16493658.9 22454722.6 26506193.9 24805085.1 24499990.3 21551288.4 20987427.3 19016955.8 19080355.8 21361042.7 24529196.6 19016304 21377310.8 20910006.7 24049379.4 21206488.5 21549296.4 19487852.1 19815932.4 20395036.1 21067758.6 14357858.8 13978848.1 24368704.4 20896341.8 27179548.2 21184104.5 19952374.7 20315507.5 18981187 17403140.3 19846706.4 18139524.1 0 17552047.5 17776136 19361744.5 16463808.8 18708315.8 18786268.4 19370057.7 17694179.2 18480863.7 21918052 36290186.3 19328163.8 672.5589_54.8 - - - - - 672.5589 54.8 4 672.7118_57.4 0 0 1088577.5 1307476.9 2641887.9 3077539 3452211.7 2378070 2776300.9 1817803.1 3234560.1 2623660.9 2238283.6 2959326.3 2642830.6 4272024.2 2611400.1 0 2717136.2 1905314.2 0 1783272.9 3074192.3 3347697.2 4321797.1 0 1768573.9 2365533.3 3433781.9 5568521.7 2410485.9 2994226.5 1710704.5 2534479.9 4682774.4 1915557.4 2748545.2 2478872.1 2730612.4 2373667.3 0 0 0 2712885.3 1723258.7 3653378.2 0 0 1244753.1 1169705.9 0 0 1914038.3 2437850.3 2621311.9 2977028.1 2450324.7 2151808.9 5724674.7 3016028 2918025.1 4061451.7 3054061.9 3171059.7 5863129.4 3959997 2918613.4 2440032.6 2606129.8 2279929.2 0 2167783.8 2410813.7 2462317.1 1764933.3 1919600.7 2432748.3 2890998.8 2301335.6 2235486.4 2466894.3 3209183.3 4475854.8 1560725.6 3121703.2 2473759.2 2425008.7 2986205.4 1427904.6 2207376.1 3348903.2 1959065.8 1203944.7 3530505.5 2035496 2779277.5 0 1052617.4 0 0 0 2322798.2 2369234 3109703.2 2905241.5 2651220.9 2646536.9 2333905 2936001.1 2634940.6 3053697.2 3127683.5 2458829.1 2844288.6 3106017.2 2310394.7 1714046 2905017.9 2649843.4 1942733.3 2861037.4 2926187.9 2121601.8 0 2735911.5 2138177.7 8211939.8 2643642.4 3216793.9 2578654.3 2268566 1587247.2 2067734.9 2315085.6 1792583.6 3481773.8 2789717.2 0 2232985.1 2799375.4 2463130.9 0 3195888 1960124 3054577.7 3532411.3 2439393 2512215.7 0 0 3843943.9 0 2035112.8 2865582.4 7505186.5 3204916 1830906.5 3087102.4 1988841 3152655.7 1752839.7 1520576.4 2344328.2 2388051.6 2185621.4 4068558.2 2317650 2299672.5 2817117.1 3734275.1 3243849.9 2119376.8 2900064 0 1270013.8 2947150.9 2563285 3217489.4 2081090 2639982 0 2914299.9 2191580.9 2558916.5 2100142.3 1569513.4 2870349.1 2095486.3 3205233.5 2061296.1 2354196.8 2242109.9 0 1457988.9 1967492.1 3061851 2783631.6 2220895.7 0 0 2279577.1 1722333.6 1591355.2 6515851.3 3765206.8 2900293.4 3438704.8 2912751.1 3261233.5 3059336.6 0 3380187.7 2283857.4 3513586.4 2612466.1 4203860.2 2671443.4 3168528.3 0 2565049.6 1824068.7 2811154.2 1407880.1 1355105.7 2569531.8 3147486.9 3576284.3 2588794.6 3028878.9 2349326.2 2209085.6 0 2433504.5 2289059.3 0 1717178.7 0 3633606.4 2246258.8 1506231.6 2385486.1 1959562.7 2056956.6 2492150 1365017.2 0 1807916.2 672.7118_57.4 - - - - - 672.7118 57.4 4 672.8839_60.3 0 458818.4 768391.9 1227195.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 490153 1060187.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2004992.6 0 0 0 794152 581186.6 2630911.6 583212.5 1369539 954610.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 502460.6 651334.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245400.5 0 0 0 0 2356357.6 544776.2 0 471084.4 603914.4 1233524.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 741205.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 937139.7 1464092.9 884765 756407.4 693311.4 458188.3 0 0 0 0 0 0 2086519.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 759344.1 1208746.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1673869.1 1098386.9 301888.7 981134.3 1932120.1 786399.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 982800.9 894293.6 0 0 0 0 0 0 2944792.4 284212.2 0 0 0 0 0 0 0 0 0 0 0 575312.9 687296.9 0 0 672.8839_60.3 - - - - - 672.8839 60.3 4 672.9095_60 0 0 0 0 0 1848751.9 4304379.9 773361.4 1747127.6 0 4648899 3841133.6 1335467.8 2059872.4 4830457.9 3558365.7 1277644.4 1499639.3 1141760 889929.3 2809194.8 2272738.6 4486977.9 3919998 1546939.5 0 0 3164062.2 1542742.6 3203590.3 1372203.1 2501061.1 1762115.4 3027681.7 3041096.4 3675266.2 1683037.8 1014241.7 3529264.6 1878660.7 426247.8 1788812.7 1072789 964840.8 3310313.6 1179611.1 2883731.7 0 0 0 0 0 0 0 0 1557591.1 1114805.2 1661188.5 3382916 3506542.3 1174387.4 3705138.5 2242801.9 4562642.3 3657488.9 3366454.1 1040773.2 3649625.7 1296458.5 880168.1 1530712.6 540662.3 2015861.4 1822889.9 0 0 2761662 1472076.8 0 2732564.5 3753767.2 3923821.3 1846460.8 2564572.9 3276759.2 948745.4 600972.8 3150561.4 1242440.6 830753.6 3716609.8 2606683.1 0 2641140.7 780123.9 1453638 5052960.8 0 0 0 0 0 0 4824875.9 2210765.9 3351241.9 747342 0 1822024.6 1479851.6 3530973.9 3217657.4 866808.4 986280.3 1690747 3476846.1 852548.3 2807593.7 1773503.4 810265.4 2567014.3 2138512.8 1986130 0 2228058.3 890750.3 2338602.1 2453666.1 4234648.9 2130240.2 3969195.7 3393033.5 1143435 832604.5 1282094 5099286.4 3136545.9 0 2550281.7 894984.3 2425295.8 3887348.3 874636.6 2010543.1 564643.4 2847255 0 0 0 0 0 0 3174882.8 2324894.5 3102159.8 5118492.9 1444702.7 2036622.8 2294138.9 1343397 1810836.2 2899220.7 669108.1 2562538.5 1816657.9 3909496.8 1286249.5 240921.1 4841776.4 3764562.8 1701113.6 2211980.4 842566.4 0 0 3813218.5 502587.3 4188276.8 2936013.5 649719.3 0 2697225.3 1789542.4 1993916.4 632174.4 2412185.3 3468969.1 0 2596356.7 3041089.6 2181302.6 1647854.2 0 0 1338909.1 1991815.6 0 0 0 0 0 0 2612913.7 3824680.4 3368587.5 2727653.4 3025300.9 3226151.5 1995114.6 316923.4 2606919.8 3644899.8 3031006.9 3785293.8 310448.7 3328450.1 691986.7 2786068.2 757247.4 1081585.1 0 1169147.3 0 0 0 761807 4617263.9 3719278 3506267.4 3202413.7 0 0 1809883 2642241.8 0 0 0 1664519.3 2214453.8 650785.4 3799059.4 1456754 2000145 0 0 0 680927.2 672.9095_60 - - - - - 672.9095 60 4 673.2131_64.2 4680511.1 5665057.4 4855015.8 4748455.2 4671150.2 8237042.9 5824672.2 9120916.3 4864861 5381918.5 6201973.4 5260410.8 6239209.8 1970862.3 3906399.7 3853253.6 4542873.9 5510111 6820487.5 4816089.9 3157654.7 5906047.9 5241568.3 5001535.3 5002693.1 4530837.3 3865940.6 5728947.1 6625161.2 4825036.1 6140691.8 9135788.9 4374831.9 2386251.7 1815667.2 3935632.2 4449033.4 2899121.7 3010555.1 7800035.3 4381704.3 5848207.3 5540902.9 3965565.3 4513750.6 8458850.7 3496158.4 3493408.9 5824957.8 3949886.3 2901198.5 2424600.5 3388237.5 3016559.7 8458079.6 8229461.2 4810114.8 6398207.5 5876316.1 3446812.5 5367483.4 5894248.3 7906862.4 8267959.9 3882008.7 7031732 3671007.1 4100365.6 5822058.5 4747824.8 6366251.2 3326707.1 3738993.5 2538502 4364275.5 5913910.6 3600897.6 3950479.7 3213686.6 3968105.6 9329580.9 4363180.5 3942259.1 5881713.6 6464381.9 5084481.1 6580769.2 3846583.7 4119061.5 4621367.9 5014554.5 8270957.8 4200278.8 3111614.3 5672547.4 5203642.9 4297843 5322299.9 4512702.9 2650363.7 4460833 4376673.5 3602904.9 1104733.3 7262197.2 6342575 6205945.6 5328005.1 4468307.7 7322408.2 4061553.4 7191463 4889132.2 3973133.4 4765153.5 2738585.5 0 6201323.6 4215485.6 5297356.5 2974528.1 6471799.9 4045262.5 3789027.9 5638574.7 5255302.8 5861245.8 3870025.9 4972344.8 6380757.7 2786056.5 5148315.5 6591271.2 7480579 5025066.1 6253324.6 4205270 2109801.9 5398078 5438365.5 5624944.8 2348602.1 5206713.9 4801146.6 9407708.7 6719082.1 4314993.7 4216078.6 2176364.2 2110681.7 3927945.6 4444854.3 7349737.3 2792502.8 4629287.9 3778921.5 3545446.8 3950101.4 2989316.6 6405323.8 3660708.5 5419407.7 4692777.7 5031855.9 4630772.3 5144720 5236337 4320235.9 5673826.4 2846284.8 3591861.9 6586939.9 4248585.6 6081700.8 4891646.9 6220212.2 3380031.5 1997068.5 2351701.6 4028255.2 6761124.7 2435405.9 3829948.5 4938402.7 5329078.2 6551997.1 7340321.1 7727552.5 2698026.4 4716505 5263704.8 5876085.1 8952890.1 5291377.4 7369199.3 2888179.8 6863573.4 7342154.6 4024270.7 2352845.3 4207081.6 4562480.6 2682942.5 6775715.2 4550452.9 2824265.5 5446896.9 2829016.5 8922751 4790242.1 3929059.3 2910905 3093149.2 4364478.8 6771488.1 5691570.1 8151341.8 5398749.7 4639663.4 5419014.5 4701585.9 5411554.4 4504333.4 4880769.3 6911302.9 7788680.2 4611101.2 5741371.7 3642810.1 2297037.9 5991285.2 2725890.2 4288559.4 4817814.3 0 3580212.2 4990273.9 8069728 6363345.7 2430556.4 2817089.8 4997176.9 4526356 5598901.9 4946537.6 4972660.6 6420615.7 673.2131_64.2 C09834;C09835 Sanggenon C;Sanggenon D M+H-2H2O;M+H-2H2O Multiple NA;NA 673.2131 64.2 4;4 673.5272_38 6599314.6 15042591.6 11088010.8 9539192.1 14009318.4 10999641.9 19570852.8 3420186.2 7133974 5237520.7 11474883.1 11600377.6 8456608.5 7245621.3 8378071.7 16601216.5 13318201.3 17395571.7 4252416.1 20924950.3 9482701.5 8028643 11549511.1 7808872.3 19634936.3 9380066.2 17348685 8895566.5 12655861.3 14601539.1 8466128.3 9086710.8 14433187.7 11756428.7 7746947.4 12579347.2 7394598.5 9262428.2 13200838.9 9392483.5 6799120.2 15162385.9 9393057.6 18048226.1 5660174.5 10734798.6 11616937.1 10412355.1 7473235.9 7423823 20868181.7 24141177.5 11110979.6 12152112.1 8508692.8 11871437.9 7786570.2 9187083.4 11993573.1 10232577.4 9863947.4 11280767.9 12670870 8409031.4 9227865.5 11352527.8 11591189.4 10602154.4 12225117 10277013.9 11142165.9 10563063.2 6853338 7287619.1 12025106.4 12420181.4 10701017.6 6991278.2 8309284.3 12586282 6337761.6 17859607 7409882.4 13638692.5 8489689.1 11452843.7 8648924.5 8438669.2 10458534.5 10307344.8 16279099.8 6236992.5 15640510.1 7475256.4 9983884.7 8552747.3 14569022.2 11118927.9 14022849.1 33700521.5 0 11372987.3 11934805.8 10061517.7 9270372 7208994.1 9619523.4 8982255.1 20644190.1 8852831 10060579.4 8027372.7 8117350.9 10126818.3 11631044.7 8646035.2 9222407 9465569.2 9356634.9 8843095.9 12799119.9 10743311.7 12069442.3 9951036.3 17900156.3 10863014.9 7307931.8 16370812.4 9577367.3 8468312.2 9602217.1 14744523.5 10399329.9 8768364.9 12658565.4 11023513.3 7784713.6 3498892.5 8989445.7 17648171.7 13320425.3 7781277.5 15799398.9 10839207.9 12863844.7 13402733.8 14466375 8185563.8 32398140 17592698.6 9897682.4 6908891.7 6601132.8 5669880.3 7018939.6 12949559.1 12659501.8 8717483.1 11716639.8 20150979 6630108.8 18861084 14235897.4 10581774 4562921 8374484 10567775.8 12886187.9 17184636.3 13901061.8 15729623.5 5681228.1 8012451.1 11161812.5 15743940.1 6558346 16858631.3 18161625.6 6226147.3 10367767.6 16592726.9 7292909.2 11739586.7 4835971.3 13609435.4 9182714.2 8184599.1 5590310.5 7091998.9 11757132.1 14289593.7 10556585.1 7446487 12483417.3 7934251.6 7607491.5 11492335.7 13741336.1 16649749 15111480.9 11929541.3 8296200 11294096.4 12981094.3 8892484.4 8438866.8 15535418.3 17301926.7 8865196 17493617.5 12800214.6 13190691.7 8404960.2 16327716.7 14659208.2 9935949.4 8772548.3 5213494.2 7690177.2 9099404.2 9991444.6 10240592.1 6646106 10374126.1 19224884.2 7854510.1 7472470 18404407.5 22886305.3 4978777.8 5283515.8 5358514.3 8351910.3 20198208.8 14626790.5 10476185.2 7739701.2 10061263.9 14586728.2 14569267.9 11647334.4 17249572.2 8778517.9 6325485 6532437.8 0 8116689.8 673.5272_38 - - - - - 673.5272 38 4 674.2184_48.9 1166071 5534815.5 3092132.4 1398106 0 1730699.7 1453806.3 2752096.5 0 0 2857643 920386.7 834645.2 1453476 4408766 0 0 3913145.7 1349102.7 0 0 0 421632.5 0 0 2400564.5 1326134.3 1674586.4 0 1503273.9 0 3329115.1 1646454.6 0 926491.3 0 2041781.5 0 2784766.5 1473908.3 2319116.9 0 0 0 765115.6 2354897.2 0 7034202 511103.9 0 0 0 0 0 1104908.3 1656741.9 0 1358375.2 806229.1 963766.9 0 0 879449.7 1755558.9 0 3330076.4 0 5575138.5 1021847.8 0 0 0 0 0 0 0 0 0 0 0 2649841.5 0 0 1317771.1 0 0 1465536.1 0 0 0 0 1650548.5 5972204 0 0 0 0 0 0 0 0 0 0 0 0 2146251 4986432.3 0 435075 5091975 0 0 0 1617842.6 0 0 0 0 0 0 0 0 916438.8 0 5036532.3 0 2707911 0 388813 0 0 0 0 994605.5 0 1698501.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1343315.1 1154959.2 0 0 0 0 0 0 0 0 2729788.8 0 5344668.9 0 1324039.3 0 0 0 963661.8 0 0 0 0 979355.9 5488609.5 0 0 0 0 0 0 0 0 0 0 0 0 781702.8 0 0 0 0 0 0 0 0 0 0 0 6298694.5 0 0 0 2114904.4 0 0 0 0 2971644.6 0 0 3285090.6 1167039.8 2649975.4 1111035.7 0 1347087.3 0 0 6566506.4 0 0 0 0 1122506.5 0 3340231 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2261112.8 0 1015649.8 0 0 0 674.2184_48.9 C10204;C10457;C11706;C11831;C14969;C16914;C16925;C17126 Cajanol;Homoferreirin;SC-57666;Divinylprotochlorophyllide;24-Divinylprotochlorophyllide;Mg-24-Divinyl-phaeoporphyrin a5-monomethylester;23-Dihydro-6-hydroxy-2-(4-hydroxyphenyl)-57-dimethoxy-4H-1-benzopyran-4-one;46-Dihydroxy-57-dimethoxyflavanone;Isobyakangelicol;Anhydrobyakangelicin;Byakangelicol;Neobyakangelicol 2M+ACN+H;2M+ACN+H;2M+ACN+H;M+ACN+Na;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H Multiple InChIKey=RYYWWFXWFMYKJM-UHFFFAOYNA-N;InChIKey=LMLDNMHDNFCNCW-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA 674.2184 48.9 4;4;4;4;4;4;4;4 674.4629_25.5 91267.6 505581.8 0 0 3027794.6 5796165.9 1112973.3 2371374.2 2475674.1 2189889.5 639210.4 2766456.8 3364105.4 5330400.8 2884326 2257784.3 4545641.5 6167668.1 1867752.3 5219885.7 4008134.3 5610325 4035360.8 3381991.7 5565566.3 3252962.5 0 6070101.5 5894224.2 10838704.4 7137513.3 6419442.7 3554269 5272119.5 6488408.5 4264109.6 7245536.3 1421252 1733940.6 2295938.6 711424.4 1019490.2 2155196.6 2283669.5 572321.3 876653.9 1377924.5 767395 1305471.3 0 2110632.5 1505337.3 0 5179872.3 1934960.6 7335069.3 2527252.6 2359463.1 2519257.3 2329573.1 3560137.5 2906037.9 2809870.6 2547755.8 3117305.7 3707829.1 1721897.4 2681501.7 2167073.2 2709329.5 4611131.1 3840710.2 2146173.8 3592201 0 0 3032311.9 1692417.6 3441396.2 3257347.1 2853000.4 3662433.6 3439098.5 6637587.8 4566017 2026957.7 2096354.8 3222390.2 2311432.3 17078956.9 2885333 2934751.9 3140970.5 3074207.4 2622937.1 3384933.3 2136008.4 602050.2 0 2607636.3 7199958.4 19627624.1 0 3283542.6 3562518.9 2842075.3 4356891.4 2660283.5 2963980.4 3519092 2812917.5 3826016.1 3889816.8 3326832.9 2814033.2 2139826.2 2708187.2 5416890 2635571.4 3017299.2 2316381.7 3171892.7 2478655 0 3448127 2993404.8 4085874.1 4204785.9 2787300.3 3351515.7 2872631.4 3577316.4 3719368.3 3025018.7 3378875.1 3354641.6 3677158 0 2624210.2 3577248.6 3859721.3 3391685.4 2618217.2 3167500.3 2764006.7 4131793.9 2023774.1 0 3852119.6 1055615.4 0 0 959244.7 3968804.4 2173857.2 2982444.5 1083324.6 2126507.8 1111630.6 1289807.9 1791440.1 1982572.5 905153.8 4531720.6 3940716.3 2768671.8 2781053.1 1678836.7 876991.6 4762244.7 4550008.8 1617536.7 2832042.5 0 0 2243756.1 4494463.3 3979360.1 4297549.3 5028931.1 1254204.7 4018010.5 4653823.8 7324273.6 3013463.1 1957005.6 6234975.1 5276530.4 8530978.8 3985097.3 3584407.9 7316490.8 4052999 4746355.8 4355473.6 3539970.6 0 0 3363055.8 2336699.9 0 0 1528577.2 2384615.8 3510503.1 2398271.1 2922256.5 3443192.6 1950026.5 1418090.1 18283964.1 0 2029534.7 3886693.6 3029005.5 2865185.8 3792072.7 3591588.8 2939007 2222242.6 3077619.3 3124805.5 0 0 3057642.4 3440262 2756930.3 2592189 4115961.4 3147722.9 4790116 3639240.9 3130910.8 5110208.2 0 3982839.1 2279649.4 5350509.7 4038369.3 4092178.9 2310782.8 3122310.5 3152919.1 0 1930421.6 2151411.2 3168101.9 674.4629_25.5 - - - - - 674.4629 25.5 4 674.5314_37.4 2780197.3 40542691.2 22865926.3 6269811.8 9292207.6 6616541.9 7936485.5 3007667.9 0 0 31139464.6 6678545.4 5400498.8 5892736.9 6525266.5 6770094.9 6395773.1 8462569.5 480520.9 13664424.4 7449711.4 5458138.7 8831995.5 26884371.5 7353892.2 2549805.3 3885719.8 0 4195208.3 28585912.3 5536494.5 0 0 6380978.6 7300192.1 21023842.9 19111931.3 28529607.1 6667919.5 7636421.3 3357621.1 21169350.7 5446133.2 10366044.4 4139513.6 25684661 8960711.2 6827200.9 4172954.3 20060494.6 28938171.1 18830925.7 4785545.4 0 5337511.2 9447597.2 4368526.4 4574294.7 11264894.1 7610131 7710330.4 27128922.4 24905932.5 0 6984880.4 8832969.7 10594410.8 7986879.5 10647261.7 8966867 24743502.5 7262611.3 3793711.1 0 0 46007046.4 10083904.5 3901331.3 4751862.6 11699353.6 0 11801081.1 4129339.9 7832196 5587381.9 9426318.9 5938293.7 5445985.8 9202815 7528861.6 17090269.7 8595376.9 14275750.9 4028641 7657695.9 5406129.6 0 12818526.8 0 40590673.1 35751084.1 5787889.6 8589098.4 7067543.8 0 4547452.8 4992643.5 4845545.4 11645832.1 6895180.6 7109637.1 6328088.6 7147402.2 0 23741388.1 6029169.5 39513105.5 41968113.1 0 5042464.4 7416288.6 32198238.4 7991364.6 26105642 10579957.9 9002580.8 0 9617915.8 21829642.2 6754367.4 5614863.6 8727380.2 8362225.4 6752075.5 7306532.6 13366336.2 5752720.5 128347.8 6706950.5 14746903.7 8840852.9 5746510.2 7877728 8189425.5 8796652.7 8297818.7 7001961.7 0 19345504.6 25669879.9 0 0 0 11321612 3688051.8 11819472.1 15215114.5 7514576 0 16704691.5 2477799.6 9785522.8 35907889.4 8590301.8 23601150.7 6676712.1 7875390.6 9367387.7 13713347.1 10426238.2 10640757.6 2269104.9 4038357.5 6120373 3618186.5 2311467.6 42554368.2 16087448.1 2482864.7 5392038.8 9076628.1 0 10590920.2 2071572.4 7559927.2 8766288.2 25759981 3959526.9 0 9749683.4 8190817.1 10331703.9 4629645.7 7609404.7 6154079.3 6537004.6 5159063.1 23046916 24294502.5 22550312.7 27601051.3 4958338.5 7920924.6 10221785.4 6975531.7 0 9115511.5 9544324.2 8482006 18862702.4 10383392.5 30314170.1 7503002.3 12866219.2 11644569.4 8888318.7 8096500 0 7115193.3 8052509.4 8904833 8275864.6 0 6373891.9 10168790 6765247.3 4622166.5 12112995.8 12946861.8 6205477.8 6035560.1 0 7408648.2 13188521.8 5825239.3 8496652.9 6162763.1 7780214.3 64778710.7 10598562.8 9196314.2 12038201.9 8247284.7 0 14137254.3 0 7156305.8 674.5314_37.4 - - - - - 674.5314 37.4 4 674.5559_55.7 16546619 35820440.5 13626514.6 11195559.7 17893455.2 43705782 16437943.8 13861853.9 14823709 24646488.7 15616817.3 14033742.6 13975577.4 15548788.8 18917215.6 14255965.5 14147546.4 15154387.4 15155000.9 14665387.5 33948817.1 15422665.9 19142342 15733458.9 15357587 12615611.4 13490007.2 13675292 16023920.9 22332627.6 14927998.2 15060446.9 21248630.1 23213544.4 14693945.4 14415022.6 14595566.9 14632281 19545072.2 18851480.2 15960071.2 15086475.2 13708609.4 14291398.1 18322233.6 20007810.1 15281820.8 17586353.7 11115049.6 12456746.5 23098361.6 13912106.7 13200150.2 30441268.8 17616856.5 13747063.1 15061251.9 17282233.6 19023737.9 22279595.6 19154096.1 19560545.5 15350186.1 13066022.3 18542327.8 15093728.3 17591086.9 17150756.8 14948034.9 15774895.1 17620677.1 23885879 20094190.5 21603589.1 0 15603403.3 26742723.8 18565758.5 13228067.7 15262387.2 35239940.6 19610509.2 16001127.7 13249482.6 13349355 16870257.6 12790950.7 15822994.5 30500580.8 12622868.3 42014210.7 13066655.2 19952756.3 14636734.9 15504135.4 15484708.2 15531657.4 10139494.6 11379329.4 14089267.1 7721593.9 20059900.9 14090074.1 16834234.1 13397711.6 12200208.3 31049524.4 14907343.8 16752968.8 21272248.8 18170371.8 13316083.7 14260704.1 38398533 30736043 14508435.5 22204427.8 17958407.3 18344631.1 15760946.2 11570185.7 14194878.8 12817987.5 13131850.1 16992285.6 17182716.4 18609400.8 20016007.5 12032579.1 15363880.5 11888497.6 12030163 20452509.9 30966150.6 23547371.9 18492944.1 17984192.8 0 12244332.7 12340501.5 12552811.5 18814927.6 15107723.8 21990009.7 19807866.6 22766038.4 23052640.2 14711326.9 19248442.7 14249440.6 15028333.9 6565753.4 25715847.6 23669498.9 28345572.4 12991719.7 22903247.2 15367564.2 11679103.8 19096091.6 15287413.1 15718921.9 17584655.9 21367567.5 18542513.5 15767835.1 12233172.4 12221313.2 16074789.9 12723883.8 18721666.6 18074379 20345910.8 16574951.4 5962538.1 12731976.6 26375577.9 28357411.5 16462524 13425247.3 18394575.3 19542928.6 22753292.9 25595712.3 21021392.1 10145310.4 31014125.9 17252070.1 23870800.3 20347185.1 18142666.7 15424183.4 9514372.6 8691599.4 13623430.2 29560017.8 14142458 15709117.4 11307048.2 10961692.2 12163684.1 4355255.6 24036361.2 20363424.7 21832819.2 24293596.3 18272546.8 12483832.8 18038008.4 11804759.3 19154264.7 13263081.1 14001076.2 14429575.7 21083955.5 22667965.6 12341569.6 17476392.3 10236989.7 23390406 11661518.2 12122821.1 13971734.6 17434629.8 29407448.2 21119804.5 17453073.2 28810988.6 23245608.5 17579463.1 16671550.5 11511214.3 16583824.2 24923619.3 0 16091505.6 16034362.5 27367211 22524210.1 21568301.8 11425692.1 22215153.4 15398558.3 10749166.7 19259382 32164694.3 11506667 674.5559_55.7 C10154 Juliflorine M+2Na-H Unique NA 674.5559 55.7 4 674.7386_57.6 3066622.2 0 0 0 3879369.8 3986888.1 2171312.4 2454206.5 0 2019559.5 2890685.6 2052985 2479165.7 5168447.5 0 2433688.2 3358817.7 4087162.7 0 5485689.2 1965040.8 1493865.4 3747175.8 7410372.9 3118869.9 0 0 5609265.9 6619875.4 3793868.3 2094454.4 3709790.3 2012603.1 2588409.1 2945530 2106609.5 0 2162759.1 2177396.9 2266576.8 4250321.6 4065320.3 3536248.2 2481963.4 2519538.8 2967188.4 2536191.5 2251984 0 0 1394640 0 1581956.3 1371395.5 2776021.1 5430468.4 2817201.4 1770016.7 6974380.3 2699369.5 2927794.2 3863891.2 3848509.9 3613351.4 3700500.6 4338325.5 3282858.2 3476579.2 3694149.7 4474472.6 2641692.1 1928301.8 1581024.6 3086052.8 1815491.2 3531241.5 4769400 3704073.5 3426246.5 2232257.9 1555253.2 3348230.2 4388023 2223093.4 2101528.2 2956621.3 1794178.6 2286113.7 2446690.8 1625222.6 3243699.3 2171691.6 1230208.9 5606008 3008026.7 1288067.8 2574137.3 0 0 0 0 0 0 0 2714114.5 2559537.5 2547375.5 1889271.5 5764580.3 5304309.3 2965503.5 3136715.1 4020280.8 2258147.3 3197920.4 1272062.3 2343883.8 3177973.7 2710158.5 1632495.3 2099995 3075085.5 3301588.8 0 2935311.6 2742811.7 8458762.2 3271765.7 3183837.2 4595684.6 1500654.5 1567519 1995977.8 4281776.9 2370658.3 2465189.4 3201927.6 0 5363572.7 2786777.8 2420014 1908726.2 2480220.2 2669643.1 3072437.2 2511833.5 2285570.8 0 1950402.9 0 2248057.1 0 0 0 7564439.5 0 2249312.8 2809518.8 1724183.8 3434814.6 2048261.1 1598807 3318032.3 1694247 5332075.5 4415258.5 2695354.6 2475985.2 1448657.8 2957449.5 3065880.6 3538855 2708522 0 0 7441472.3 2760177.7 2696633.2 3339128.4 3822030.2 2921533.4 2992922.3 2505917.8 2813174.6 2753227.9 1192900 3697837.7 2054515.9 2189706.4 2767478 2426523.1 2406562.1 2278442.8 2582790.3 2726648.4 2728548.1 3944323.1 0 0 605326.2 1012509.8 1601031.9 7172506.6 2393122.7 4295403.8 4105558.8 3702413.6 2860771.2 1731745.9 3842313.5 3126345.2 3501084 0 4662704.1 3914570.4 3923926 3003128.7 1970395.3 2125670.6 3899653.4 2625819.7 3354669 0 0 4392686.5 1609854.8 2421496.3 2791357 3302096.4 2460335.2 2564462.7 792488.7 2012734.1 2701074.5 0 2700023.9 2464603.1 3822945.8 2913553.7 3030624.3 0 2814471.9 2733386.5 0 0 0 2730431.2 674.7386_57.6 C18962 Kelevan M+2Na-H Unique NA 674.7386 57.6 4 674.9056_60.4 0 1177317.9 2863618.7 2721327.1 0 5179004.5 6985390.5 6245960.4 4952333.6 1195945.5 7898298.6 7837936.7 3782174.2 3857978.1 7277329.6 6415242 5080245 3101106.5 5115913.2 4777512.2 3131032.2 6738570.5 8168055.3 7129428.8 5298507.5 2031352.3 1954606.9 1061849.2 3523197.1 5279050.4 3691473.5 3734570.2 3458180.4 6345352.8 5579594.2 7258783.3 3480271.6 6506577.6 7284389 5586465.1 0 4554634.1 4733121.1 0 5612982.1 6301562.8 5023267.4 0 2614881.1 2013332 2436559.2 2756228 2349490.1 2293907.4 5425059.2 5327628.1 6770278.2 2506599.5 7327481.5 7279245.4 4664127.1 6939306.6 6191643.5 7927370.6 7326694.9 4170175.6 5021602.4 6652596.1 4251654.8 5162168.7 4158627.3 4243263 2719187.3 3844298.7 2697079.7 2754883.7 5427845.3 7008288.1 2629431.3 4296241.1 3265976.3 8338170.8 1913152.3 7308792.7 6447424.5 5834034.4 2432718.3 6838795 2022901.2 2722602.5 5144450.8 3493072.7 2398429.8 6371372 5130584.6 7140360 0 2351369.7 2437667.2 1687970.2 1716005.9 2176439 2584750.4 8012693 4365471.7 7030623.9 4413613 1318778.2 5268855 4842928.4 6967028.1 7418525.4 5310909.7 4953875.4 3754415.4 2578246.8 4407797.8 7179528.6 6042329.2 1812043.5 4992510 4858177.9 3568057.6 2612337.3 3509193.3 1882584.2 4818796.2 5675528.2 7961363.2 6326067.2 6055449 3317395.6 2945597.1 5378128.6 3544544.8 8984975 7439806.6 5142739.4 5977848.4 4611934.2 6980563.4 2593174.3 3231845.5 3728094.1 4583685.6 7997407.4 2153040.5 2704165.3 3695255.9 3533561.7 0 2034672.8 4762445.9 6484903.5 7977144 10255475 0 5187853.9 0 3937270.9 0 0 4321464.6 3465831.6 5315230.7 2302601.5 5072929 0 6284595.3 6813019.8 5144691.6 6018964.9 6128849 2820763.4 2295829.8 4986915.7 0 6655353.7 3503336.1 0 4749891.4 927203.5 6869386 0 0 0 6393197.8 2923030.4 6293108.3 2294494.1 3302036.7 5023175.9 0 0 3505228.1 6339947.7 3408022.4 3116093.7 1809195.8 1229049.2 2499521 2850325.6 4176509.7 8634886.2 7520179.5 8686236.7 7365940.5 5720865 6289893 3839139.3 4204972.2 6506235.1 0 5650892.5 0 6167394.6 3982120.6 6312257 0 5531565.1 3631477 4791143.9 2447044.5 3028037 3720046.8 0 5529890.3 7288402.7 6622624.5 5609828.4 2185921.8 1937654.1 2639500.5 0 0 3073405 0 6877315.1 3723546.3 3604810.1 5526266.4 4835755.5 5052218.2 2345074.6 2768747.2 2579509.2 0 674.9056_60.4 - - - - - 674.9056 60.4 4 675.2307_48.6 1562231.7 1345133 2552766.2 2328509.9 558778.3 1493831.3 1619546.4 3846039.5 1442726 875240.3 2509604.7 4249982.9 2370187.1 103768.7 861094.1 21573.3 4934.1 647249 1429441.2 941043.2 0 663477.8 258308.7 889827.9 67372.3 2381087.8 2360818.7 576937.9 4155129.6 1667611 16990.6 3235746.4 97224.5 0 0 78920.9 1049729 729795.8 998116.8 878868.2 397316.9 0 1158433.5 3191996.5 679395.1 2019379.2 1404638.1 164575 2985900.2 2304088.2 1139644.4 0 3127798 0 1215716.9 2481221.2 538087.7 649483.2 190313.7 1087628.3 267935.9 1517390.7 3539582.2 3149874.2 3820745.1 0 0 0 227589.5 0 991702 0 287974 375376.6 0 1759047.3 0 0 1994311.3 1488066.3 1439834.9 1926079.2 0 3727089.4 0 2217479.3 609303.7 0 2493481.3 0 0 1768908.7 0 143217 698989.1 4665516 1457623.7 998169.8 1263653.7 528028.8 985081.6 1286486.3 1202023.8 0 423094.7 293297.9 1480599.7 627616.7 5234938.2 0 0 1141117.8 0 0 2176788.4 0 1645489.5 344922.1 2117334.3 1962146.5 127064.2 582839.9 3682792.8 2069851.5 0 0 0 521893.7 0 0 2364302.5 335694.3 0 1320647.7 296619.3 0 0 0 491366.5 0 0 0 451549 0 1726418.7 0 2860960.5 2806803.1 2831068.7 2624922.1 2163801.5 2529365.7 691066.8 2518227.6 0 406500.6 144210.9 318608.1 1463260.9 0 334228.7 1267137.9 0 0 0 0 0 0 1702951 2178845 0 1004738.1 117986.6 2125041.9 2742334.5 598977.2 3934166.2 160620.3 0 0 1983980.4 719728.4 0 402646.7 0 455539.1 0 1463364.8 0 1178154.3 168995.4 484894.2 526658.3 1563033 291567.9 0 0 0 3836426.7 1620032.7 3948979.3 1788060.9 0 790403.8 2054589.3 0 0 0 0 742783.3 406545.4 0 0 0 0 0 298826.3 323072.9 246028 0 0 0 1849968.6 1860483.6 936526.3 646915.5 261659.2 3638281.6 500431.5 0 3221155.8 333542.3 319185.3 684722.9 0 188790.1 0 1159088.7 622273.5 0 0 0 3673618.7 1607923.5 1718991.8 3234106.3 1193487.9 675.2307_48.6 C12385 Premithramycin A2 M+H Unique NA 675.2307 48.6 3 675.2615_23.6 0 0 0 0 586759.7 0 0 0 0 0 0 130494.6 0 160029.9 0 249129.1 77001.2 0 0 138057.1 77718.9 0 215552.6 0 385115.4 0 0 0 0 0 10231.1 0 0 560433.2 0 0 0 871809.8 0 0 0 0 0 66959 0 0 736694.3 0 0 0 0 0 0 0 0 0 0 0 0 0 222943.1 0 0 0 0 270809.5 0 360519.4 89126.9 122687.2 0 134464.2 0 0 0 0 610945.9 0 253941.1 0 0 399990.9 0 0 0 304579 0 203239.7 0 113328.5 0 0 121089.4 243075 0 0 0 0 0 0 0 0 0 0 0 0 862198 0 0 186134.3 217481.7 0 196794.3 319358 978984.8 241362.2 0 0 0 0 147791.2 0 0 0 135817.3 211924.7 0 121910.4 0 194891.7 211050.1 0 103941.8 0 1206892.1 229257.6 90347.2 0 0 0 0 173353.6 0 119157.2 0 171260.8 0 0 0 0 0 0 129910.6 0 0 274495.8 148100 109778.2 146024 184680.6 223687.8 105473.8 0 122168.9 150756.1 0 130094.1 699066 0 135799.7 194721.1 0 177999.4 0 0 160536.6 0 1535284.5 569928.3 276583.5 0 164761.4 236283.8 109687.3 66134.7 73017.6 787400.7 0 152254.9 117466.6 0 169993.4 0 80962.3 481505 196008.5 0 0 0 0 0 0 142260.4 0 173219.9 264467 0 212101.8 218991.6 0 299596.9 136014 0 190937.8 184115.8 215446.3 0 253467.9 176494.6 0 0 240287.2 0 0 0 0 0 0 182961.4 196091.2 0 119654.5 1427818.5 0 0 88405.5 0 0 0 240201.2 170763.8 0 0 0 0 0 0 675.2615_23.6 C15451;C19868;C19869 Hinokitiol glucoside;beta-Thujaplicin 2-O-beta-D-glucoside;Bis(beta-D-glucosyl) crocetin;Crocetin diglucosyl ester;beta-D-Gentiobiosyl crocetin 2M+Na;M+Na;M+Na Multiple NA;NA;NA 675.2615 23.6 4;4;4 675.4654_25.9 2093310.5 0 0 0 6567063 1556814.8 1808589.9 10255030.2 0 1735185.2 0 2873242.3 6261625.9 8936873.7 3785635.2 2969027.5 6563168.4 4767985.6 4458549.9 7822777.1 9871362.1 4671914.2 3633801.3 3568443.6 11366201.7 0 0 5535816.4 5681212.1 5391721.3 5464955.1 8195523.9 3669136.8 16028784.3 17200143.1 3945965.2 8254276.8 7851117.7 6658146.9 2185965.2 1889841.1 0 2197856.2 9533148.2 1522875.3 3004185.3 1812780.3 3403289.9 0 0 0 0 0 0 2108920.9 3671233.1 3004728.9 6150278 2991313.2 3767972 5069152.4 3757781.4 4346209.6 5818565.1 0 9343739.7 1170641.8 7264338.8 4324475.7 4771464.6 4640784.9 10725434.5 5181709.3 5078158.3 0 19861776.3 0 1818781.2 10351874.9 12748019.3 3942721.1 8397910.8 4022257.5 3107350.4 2341032.1 2200723.4 2597923.5 3282240.9 11287935.6 5025533.2 8762846 3549121.4 2569447.7 4316270.3 4355637.3 4827193.1 4175358.4 0 0 0 2281053 0 0 10688515.5 17419499.5 8676238 4973831.3 4725308.4 2885416.9 2885055.3 3674944.9 16552371.4 5120063 10997712.6 3186920.9 1915553.9 2226285.8 7457328.8 6186792.5 5423339 2254293.6 9163002.9 2926713.4 0 7372220 14230853.2 3573210.4 5384452.5 2787975.4 7792732.5 3713106 2107122.8 6881288.4 12435838.6 7042780.4 5124734.6 6859060.4 0 2163532.7 4262841.7 4865947 3881767.8 2742240.8 7451284.1 7630476.7 4717509.1 0 0 6278095.6 0 0 0 4945782.4 4059459 1742103.8 5349544.7 4327960.8 6203734.5 3088700.5 3444217.2 3159274.2 3592683.1 3176593.3 4352873.9 5339556.2 8955273 3506591.9 3370743.8 1582951.8 5133648 4591730.4 2560628.1 3366836.9 0 0 3129461.3 5060506.9 4861554.3 4351603.6 4480766.7 4015086.2 3871421.7 6668659.7 5318928.6 3509910.5 2089217.2 13152283.7 3888160.3 17948200.3 11944839.2 14955405.5 7125543.8 4522666.7 15832143 4731425 7493628.8 0 0 2756925.8 0 0 0 0 2317631.1 4242547.1 1923863.5 4271104.2 3652645.6 2044586.5 2432077.2 3204216.3 1629247.4 10153343.6 4402426.8 3788210.9 5100832 3538949 15010439.2 4238027.2 7844580.1 10551143.4 3789818.3 0 0 3472556 3782130.4 5687592.2 3225658.9 4546929.5 5166633.1 6629594.5 3882451.4 5185151.9 6082795.5 0 4046003.3 3369794.8 11162672.1 15396271.9 16256274.8 3249014.8 8045248.8 2962740.7 0 0 0 9495076.1 675.4654_25.9 C15033 Hydroxystenozole;17alpha-Methyl-2H-androsta-24-dieno32-cpyrazol-17beta-ol 2M+Na Unique NA 675.4654 25.9 4 675.5427_37.8 41781727.5 67574827.1 43604092.1 44960217.1 61936843.9 73558145.5 49790822.4 43453783.2 53674179 61643068.8 50047775.1 66558129.8 81162686 62231574.4 51973442 47229189.6 37424870.9 61618899.6 55870304.8 63952117.1 71106840.5 80674992.5 57605749 58163753.9 66915076 48165475 47398930.4 61266882 88696483.1 64177688.1 36767532.7 45070136.2 72055058.2 59108857.4 37787267.4 59713731 40073784.1 59578462 51223565.1 72880798.7 60450621.9 76666732.9 53439208.1 56482092.1 54713927.3 73125185.6 41001063.2 55901072.2 42974858.2 44546391.8 59184937.1 74106124.6 49557159.6 53878001.2 58892058.5 57023053.2 60425681.7 55433791.1 75879177.9 83502804.7 78056913.7 65079122.6 62005237.7 58132986.4 63706733.3 54414875.7 60722154.8 50051995.6 73203885.6 60648597.2 75890182.3 58287849.2 62296500.4 31194279.2 47963817.7 45701339.8 84152724.9 63422941 41843527.5 55445143.3 49054345.3 58822732.5 50834509.5 60755662 61101830.9 48150952.9 73769983.3 59211953.2 77623464.3 52934148.3 62802580.1 44789557.7 52610111.4 34523863 52268993.3 40631515.6 58119028.5 41753394.5 42670291.1 62583051.8 60796685.7 50143313.5 49040792.9 62089912.7 39038871.9 36906844.8 59029435.9 51281002.8 66063564.8 60240923.7 60734729.9 66330531.2 51256609.1 50163679.7 50551228.5 66620583.7 53399834.2 62286558.5 49158643.7 55622298.2 69573892.4 58454729.1 64909313.6 50550765.6 54644514 51088624.2 12374497.6 54820038.6 41509669.1 55231913.7 62486863.3 56960915.3 61536080.5 66177126.1 62719518.9 61661798.1 61229580.2 14004241.4 58696656.9 75838989.5 63929799.9 63198980.3 73518437.5 65129507.7 55160154.5 67167982.1 66745819.3 63962129.6 81602073.3 72137655.9 56338483.4 52186740.6 35406320.9 41920054.8 49885718 74605157.4 59106243.1 50836049.2 51439033.3 85175175.2 51516369 68773992 78198175.6 38749867.5 54589797.9 50717271.9 77597187 68508710.5 58696574.8 65811702.7 46667868.7 49659102.3 48041040.1 52647090.4 49996300.2 44502171.8 86489187.3 71571554.3 44240329.6 61703734.6 57849496.9 51828849.8 60809696.6 35932723.7 61774257.1 58991403.6 46371371.9 52084046.4 41266585.2 70112324.6 77019967.3 64036402.7 40822045 51196049.9 52209323.6 60164643 53307860.5 37627463.7 53472048.3 81988647.8 52202165.8 49610292 69818567.6 59774770.3 56767543.7 65837588.2 54299211.5 89347957.7 60458212.7 61230561.3 56011937.3 62335742.8 63487981.9 67873235.7 61961798.3 70525857.8 53270846.2 35000666 51258563.4 57161023.9 55855772.7 58656591.8 50480021.8 49587363 62362913 50202445.3 60019934.4 57474879.8 69565459.9 62259104.7 41736024.2 53277767.6 48799611.1 61412192.9 9809370.5 67521221.7 63881818.6 48022826.1 68319599.4 80778724.5 51664674 62635084.3 46678142.2 46310400.3 46212684.8 55485639.8 50802425.6 675.5427_37.8 - - - - - 675.5427 37.8 4 675.8777_65.7 2886732.3 1852717.3 1749660.8 1749926.7 1258730 1367959.6 1569669.3 1622312.4 1651333.4 1988779.4 1471415.6 2026442 1853543.4 1505390.1 1816777.1 3232393.7 1042111.3 1277318.9 1582169.8 1442474.2 1888788.2 1447951.8 1322071.5 2410430.4 1399666.9 1542333.2 1713424.2 1252563.8 1625774.2 2001266.8 1523856.8 976083.6 1826549.7 1815307 1427478.2 1832114.5 1419220.2 1358438.3 1413024 1774331.3 1504195.9 1672989.7 1362158.5 1218110.7 1592793.2 1419122 1828113.4 1271384.1 1493814.9 1724965.8 1106607.4 1339642 1395783.4 1500002.9 1652100.6 1392571 1535433.5 1473414.8 1238128.7 1137328.8 1242829.2 1262506.7 1281223.8 1112292.5 1290527.9 1476489.8 1201735.4 1275388.2 1439970.5 1583046.3 1418796.1 1744934.7 2038050.3 1960736.2 1810330.1 2774470.4 1762736.7 3358576.5 2073274.5 1770135.2 1729020.4 1458687.7 1969563.8 1983571.4 1929444 1498689.6 1767354 1350484.9 1531374.3 1389062.7 1674587 1244297.5 1628365.4 2095036.6 1944351.2 1857643.6 2214522.2 2123034 2004717.2 2135290 2240712.7 3190448.7 2370936.4 2396743.3 2092901.1 2072343 1868660.3 1694230.5 1364080.2 1283398.9 1501034.3 1557561.1 1566326.4 1261565 1470110.7 1423942.6 2194984.3 1454316.9 1526142 1372365.8 1254507.3 1551195.4 1452775.8 1353165.2 1707406.2 1366187.9 1075563.7 1498106.1 1463222.1 1523602.9 1482223.5 1672744 1602793.4 1616362.9 1439157.9 2156843.7 1493247 855724.7 1432819.9 1189965 1417836.6 1629694.2 1350395.3 1531387.2 1392518.4 1344612.5 1244406.2 2624286.2 1571846.9 1625494.2 2293496.8 1391025.8 998854.6 1949408.2 1247269.2 1828221.2 1339910.8 1401445.3 1174755.9 1345822.6 1491418.4 1280934.6 1464472.2 1657316.2 1512943.1 1562588.9 1401940.7 1944773.2 1946465.8 1303041 1747184.4 1726274.2 1917311.2 1486277.1 1355314.2 1434419.8 1529754.8 2255005 1891485.7 1690170.6 2132547 1767745.8 1264242.5 1349466.3 1353958.9 2487084.7 1595886.8 1991534.8 1717587.4 1593637.4 1634965.5 1516753.7 1695110.3 1494842.7 1453783.4 1539660.1 1106063.6 2985445 1006307.8 1178676.2 2047232.6 1131342 1320736.8 872728.3 1455983.7 1553146.1 1282570.4 1524058.5 1540520.9 1553457.5 1412472.5 1432237.8 1503341.5 1339475 1490294 1256373.4 1395228.1 2657149.8 1489793.5 1594143.8 1697853.7 1858571 1847733.8 1623725.4 2765055.5 1677675 1920614.5 1640390.7 1659182.7 1748165 1707763.3 1538781 1862141.1 1615664.2 1385469.1 1940669.5 1688944.7 1740414 3233473 1666554 1886474 1887693.8 1976199.5 2556225.1 1992833.9 1553227.3 1846402.7 675.8777_65.7 - - - - - 675.8777 65.7 4 675.9815_66.6 2995035.9 1967427.5 2963154.2 3343517 2634480.8 1999767.7 1989502.6 2699787.9 2015716.8 2586154.5 1756502.1 1829647.6 2191563.6 2311951.7 2304296.7 3023416.3 2507472.6 1955375.8 2075408.2 2530737.5 3519796.6 2686593.4 2103357.2 2188022.4 2623280.6 3021055.8 3236658.7 2548745.1 2576994.5 2297430.1 2509085.6 1669842.1 2532957 2693486.5 2124941.7 2266954.2 2279048.2 2046442.1 1401219.3 2017281.9 2575045.8 1982273 1919195.8 1868159.4 1945253.2 3093295.3 2419065.9 2573053.6 3271153 3481761.5 2704270.9 2545547.2 3659381.3 3003950.1 2686399.7 2277028.4 2820312.2 2743375.8 1992940.7 1965577 1941774 2597125.8 2119427.2 2568441.9 2561410.7 2463880.8 1305420.7 2460454.5 2271929.7 1943440.5 2582490.1 2956945.3 2375345.1 3083033.9 2685590.7 3259486.5 2764587.4 2243755.6 1347608.5 2229681.5 2614268.8 2617795 2254328.7 2223215.9 1790251.9 943448.2 2065816.5 2250177.1 1774958.3 2447385.7 2217594.4 2855274.4 2618017.9 2650364.5 2484890.1 2309420.2 2567149.7 2824739.8 2265063.8 3260299.8 1077532.9 3353802.5 2968891.4 3098867.7 1638490.1 2452062.7 2273461.9 1885691.7 2388130.2 1615970.1 2002264.3 1913691.7 1834185.5 2010705.4 2057649.3 2701359.8 2829739.7 2595752.4 2450528.6 2187444.5 2310139.8 2884238.8 2010367.8 2939630.9 2786138.3 2335867.8 1672525.8 2306075.5 2452211.5 2474265.6 1761141.9 2509379.8 2059943.8 2751322.1 1954775.9 2886394.6 2491180.4 1648726.5 2402312.8 2856871 2219124.3 2373997 2415050.2 2687240.1 2538424.5 3397436.4 2656766.2 0 0 2046607.5 2260640.1 2355511 3149676.2 3167533.6 1644202.2 2822383.8 2202741.7 2726174.6 2560764.8 1599197.2 2181168.9 2601110.3 2409740 2858084.8 2312154.5 3556809.4 2656409 3024866.2 2462060 2334387.3 3295267.3 3019804.8 2805486.3 2174516.3 2608764.3 2776921 2189535.1 2659832.2 2792008.4 2681263 2789081.6 3175784.4 2816821.9 3176624.3 2370335.9 2506103 1849606.8 1909652.6 1888465.3 2329687.3 1926560.8 1642599.8 2506586.6 2148556.8 2285686.3 2551328.5 2146145.3 2621630 2063636.3 2645741.7 2506890 2472615.6 2247801.9 2576297.9 2431144.6 2545471 2460914.3 2548370.2 2805640.8 2395555.5 2548147.7 2754226.8 2701032.6 1816176.6 2274248.4 2290643.8 2774372 2488554.2 2803622.4 2356699.3 2363951.2 2332032.9 2534649.7 2506141.5 2451717.2 2279542.2 5642253.5 2549396 2186173.5 2299966 2369971.6 2191206.3 2705701.9 2642209.8 1698403.3 2445920.5 3021628.2 2488822.6 2419784.7 2447738.4 2322178.4 2400580.9 2452397.3 2404983.3 2454924.2 2676723.5 2626040.5 675.9815_66.6 - - - - - 675.9815 66.6 4 676.4211_27.9 3305674.8 9778305.2 7963605.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12016079.3 8179394.9 0 0 0 0 0 0 893781.9 0 0 0 0 0 0 0 0 0 14645039.1 0 0 0 0 5642241.6 6947402.4 15784816.3 3864819.6 5280980 11822067.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9914849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6870509.8 7670498 5918007.1 10920742.8 7728317.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19236010.6 0 0 0 0 10825732.1 0 0 0 0 0 0 0 0 18965017.7 0 0 0 0 1008810.5 0 8857649.8 0 0 0 0 0 0 8328086.8 0 0 15434943.3 0 9279720.2 17685272.9 0 0 0 0 0 8165346.2 0 0 0 0 1854636.5 0 0 0 0 0 0 0 0 0 4773248.8 6523192.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12846293.9 7113877.9 5465748 11978640.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5233626.4 20284152 0 0 0 0 0 0 0 0 0 0 0 13904720.3 0 0 0 0 0 0 0 18047748.6 0 12015109.1 0 676.4211_27.9 C04824 Lipid X;23-Diacylglucosamine 1-phosphate;23-Bis(3R)-3-hydroxymyristoyl-alpha-D-glucosaminyl 1-phosphate;23-Bis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl 1-phosphate M+H-2H2O Unique NA 676.4211 27.9 4 676.5495_46.3 37605210.4 60650409.8 38182745.6 41112512 46174052.4 54424251.2 46689021.5 43491982.7 47199457.4 46049797.9 76933766 51153879.5 53139669.4 49472253.9 42324146.4 44810467.1 43773499.3 59740145 69769640 52099748.1 51985364.8 53749324.3 47035413.5 64476691.1 51203748 36785827.8 37787712.7 45005060.5 56981799.1 73255105.5 42828335.4 56140011.9 71473812.5 46841829 36285272.1 59264343.1 61310004.6 48717906.2 45728630.5 47635343.4 47495312.8 49389104 47833830.1 49945008.6 43632124.6 51902653.1 30825285.7 46445204.9 37212048 39702515.6 62255988.9 55600131.3 38342629.9 47004317.1 54280072.9 50278739.2 45002045.8 44249570.3 59310005.6 63538986.8 62291484.9 62037799.2 59716289.2 57029957.3 55124433.9 49869379.7 50106798.6 44148198.1 59300842.5 55359176.5 74644856.3 50551191 51153155.9 34155887.4 41253443.1 37710405.6 59352004.8 52934245.3 42812641.1 52000904.7 46848885.8 50564347 50364377.2 49523611 51665065.3 40250023.1 57043711.2 57040956.3 62517655 46983545.3 56726131.3 48384728.9 39923053.3 39220332.2 45764546.8 39285941.6 49153977.3 32336568 33156141.2 0 65592833 40086127.9 44643041.7 53746233.1 42593134.1 42157375.9 50197624.5 43280610.6 52411338.7 51659009.8 53074654.2 52809900.5 46398526.6 44272768.5 57251500.4 49101861.8 76500269.9 71804551.5 45420909.6 47114880.5 51239150.4 60568011.5 50027659.3 39210278.7 47723980.1 44189124.4 25311753.8 47343486.4 50181864.5 55850728.9 48454943.7 46699586.7 54932983.2 53399697.4 49754130.2 52842520.7 50043692.6 11023686.5 48389567.6 55251594.1 52720432 55907862.8 55022482.9 50218200.9 49763958.5 57708314.5 57003759 54352843.4 0 65380102.3 47232670.6 38702953.4 38374021.5 53817207.3 42984649 56379173 52232380.5 42470608.5 25894474.3 60887182.9 46139437.5 50777730 66155424.6 40790935.2 70204582.9 48179077.3 56853320.2 51742373.7 48615300.8 55142490.1 50087309 46379002.2 44914183 43899761.3 31902620.4 65018016.3 81571173.5 57330614.1 44821713.7 53833148 47857858.8 42608932.9 47772173.1 36579262.6 53253223.3 48190371.2 42322862.8 42390051.8 41779144.5 55812123 38515822.4 45876669.3 40419361 46231323.9 46002732 50305050.5 54258161.6 46489766.2 60041604.4 77984546.2 37467372.8 36814906.6 54214340.4 54262430.1 54799304.1 65976459.6 49962853.9 67782535.2 50579893 52996164.6 50498204.5 52631949.8 65456051.2 54094185.3 50825029 54981450 46520253.6 37118921.4 43934629.3 50776893 47207142.7 50411671.1 39645737.9 37667783.3 52345355.5 48770168.7 67371181.4 48922562.3 53930276.1 51688634.6 58200168 40531926.4 49860006.1 47755412.8 29119775.7 52412697.3 51828224.5 49111493.3 47862458.2 61289052.8 45509734.6 48847949.5 40985129.2 36372301.3 27003775 54028365.1 44332701.1 676.5495_46.3 C07811 Hexocyclium 2M+ACN+H Unique NA 676.5495 46.3 4 676.7361_57.6 4721245.5 0 1576449.8 1120307.6 2365824.4 4967002.6 2644564.6 1584698.1 3463401.3 1908312.3 2034186.7 3416333.5 2194676.6 0 1940831.6 2726806.9 3649458.5 1872235.3 0 2533860 2108361.7 3733979.7 2615401.3 2065959.4 3295755.8 0 0 1007480.7 3220909.6 3933968.6 1580834.4 2237150.7 1568431.1 1787842 3713264.3 1905473.2 2089568.4 2438498 1739258.2 2107164.4 4693994.1 2474180.9 4103238.4 3659068.6 2212560.5 2882193.7 2943122.7 2361888.9 0 0 1635791.4 589119.8 1207653.8 1785659.7 2589957.4 3619266.4 2348749.3 2334705.2 4718225.5 2428327.9 3325931.1 3029616.3 3490942.5 2416608.4 2322100.7 4718676.6 3305987.1 2487862.3 3198452.5 3338585.2 2612806.7 2331718.2 2389717.4 3377645.8 1374402.6 1702876.6 3442671 2941749.7 2876844.1 3631320 3375085.5 3001743.3 4873004.3 2667485.4 2564749.1 2045669.2 2906434.2 2315261.5 2496177.7 1699751.3 2814751.9 2066035.1 1584353 3467856.8 3190631.3 1911604.4 2162998.4 308185.6 0 591326.7 0 936221 0 0 2433333.2 2932860.9 2436120.3 2424902.1 3441287.1 3610023.4 2740779 2848188.4 2525491.1 2145147.2 2730421.2 2151730.3 2448942.5 1751302.8 1959024.6 2102775.4 2445717.4 2165460.3 2707561.8 1885384.8 2784626.2 2753470.7 8210680.5 1969021.2 1946338.9 2427344.7 2235010.4 2111695.3 2521141.1 2377343.5 2127531.1 2120925.2 2393108.7 0 2213793.9 2973332.3 2595366.1 2313733.9 2695225.9 2372279.9 2521389.1 2849926.6 0 0 2145155.5 0 0 0 3962829.3 1882199.4 5143462.2 1919202.6 3996738.7 1576746.7 1558784.2 3212942.1 2237540.3 1915150.2 2306272.3 2877333.9 2189602.1 4545550.2 4185283.6 3230637.6 1068863.9 3360494.1 2048038.9 2321587.6 2810480.1 0 0 2340982.2 2945090.4 2858533.4 2059544.8 4080355.3 3041755.3 2529966.1 2269829.6 2541127.5 2102527.3 2213052.7 1665204.8 1694910.7 2107549.1 1786594.7 1683310.6 1777828.3 2305803.1 2352397.9 2702954 1508254.5 2615269 0 3091475.6 231860.8 0 0 2529903.3 1524687.2 3116613.4 2567091.5 2588990.6 2405896.8 2579638.8 3097247.2 3105531.2 2382035.8 5489248.3 2825933.6 2383087.1 3242741.7 3273403 2700252.7 2622976.3 2846137 2298556.6 2746967.9 0 0 3756084.4 2778183.2 2464748.9 2162631.3 1823155.3 2214061.8 1620332.3 999352.5 3103165.7 1714023.6 0 1921679 1637755.1 4026104.9 1642173.8 1759850.7 2947111.8 3456117.5 2936745.3 0 0 0 2710033.5 676.7361_57.6 C18105;C18106 12378-Pentachlorodibenzofuran;12378-PeCDF;PCDF 94;23478-Pentachlorodibenzofuran;23478-PeCDF;PCDF 114 2M+H;2M+H Multiple NA;NA 676.7361 57.6 4;4 676.8576_65.1 6065418.2 9495301.5 7736679 6826227.1 260823.1 608973.3 135847.9 862066.4 388628.2 331289.2 523705 158756.7 187170.6 106633.3 0 715683.4 123579.2 72896.4 688250.4 345822.5 257143.4 250525 332231.8 733080.2 586684.5 10519938.9 8331904.8 2095256.9 208729.1 180233.8 184407 25689.6 142182.8 79996.6 801967.8 114781.6 209945.5 212017.2 229796.4 235834.5 815.4 46100.7 337874.5 2963653.9 158115.6 0 130559.4 111596.2 4491104.5 11513684.7 9455435.3 9771279.2 8478069.2 6311228 175997 0 64085.4 374297.6 0 138746.4 785863.5 0 121654.8 462287.6 0 0 0 0 50400.5 115118.9 0 967186.9 108924.8 56822 8097580.3 5772313.9 52653.7 197241.1 153053.2 0 52592.1 4866.9 152668.7 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B;Framycetin;Zearalenone;Neomycin C M+ACN+Na;2M+ACN+H;M+ACN+Na Multiple InChIKey=PGBHMTALBVVCIT-VCIWKGPPSA-N;InChIKey=MBMQEIFVQACCCH-XVNBXDOJNA-N;NA 678.3309 25.4 4;4;4 678.5053_53.7 0 15226351.2 0 0 0 4756078.2 0 0 0 0 16066356.9 4729590.2 0 0 0 0 4427816.2 0 0 0 0 0 0 0 6801246.9 0 16952232.8 0 4579647 0 0 0 0 0 0 6555628 0 0 0 0 0 5087725.1 0 0 0 0 0 0 0 0 15460412.2 10577534.9 0 0 0 16391734.3 0 0 0 0 0 0 14289921.1 0 0 0 1169328.6 0 0 0 0 0 0 0 8066547.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14274120 0 11655821.4 0 0 0 0 0 16546697.4 13855099.9 13674194.7 7671787.4 21436977 0 0 0 0 0 0 0 0 4175985.7 0 0 0 0 3225272.7 0 0 0 0 0 0 0 0 0 10646462.3 0 0 0 3440406.8 0 0 0 0 0 0 0 0 0 0 0 4703683.1 0 0 0 0 8852977.1 15192985.5 9336921.8 11302745.6 7918952.8 25196381.4 0 0 0 0 0 4817915.1 0 4749093.9 0 0 0 0 0 0 0 0 0 0 0 0 0 9549284.2 0 0 0 0 0 0 0 0 4820196.2 0 0 0 0 0 0 0 3892083.5 0 0 0 0 9998313.9 0 0 0 6631339.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22408944.5 0 0 0 8028221.2 0 0 5153208.2 0 8592008.5 0 3547965.5 0 0 0 0 0 0 0 5769743.6 0 13743126.6 0 678.5053_53.7 - - - - - 678.5053 53.7 4 678.5518_55.6 8528798.4 0 12981583.1 16344530.1 12614616.5 12784597.7 9760320.4 11184087.9 9540546.3 8866700.2 14054124.8 8717811.2 11106245.3 11596559.1 8981865.8 9046548.2 9260803.3 8861000.2 9936025.9 9370434 9727109.8 9485148.9 11912013.2 10160934.5 13027591.2 18584639.9 0 0 10705647.9 15315005.6 9031368 12259842.6 15989868 11799794.5 12076383.2 10742622.8 10525733.7 8937709.3 12206330.6 9424825.6 10775224.8 10404152.5 10468682.9 9253652.2 9363842.5 11242967.7 9257605 8065043 13970292.6 16002384 0 12174505.8 16350262.6 21334614.7 11285217.7 11930776 9171436.5 9488833.6 10634843.5 9804644.3 10307419.6 13646351.7 10742701.7 9299273 10201880.4 10779055.9 9953649 9383367.2 11290464.6 13620539.5 10109528.2 12644561.5 9199148.7 10611287.8 12093785.8 16718300.3 12279269.1 14032305.8 10085254.1 10524417.3 12424758.9 10413239.8 14432232.7 8863941.7 11545715.9 8826100.8 8854930.4 9016296 8902518.1 10847420.4 10202655.9 8302756.6 12263662.7 9972693.8 9008911.3 8911593.2 11908651.3 12261202.4 12600364.3 0 0 7482924.4 0 10860352.5 10149865.3 9954385.7 12668372.5 9286597.8 9767525.7 16172099.6 10218851.7 9346455.9 15461889.9 12121802.9 9665022.2 8355803.6 9419576.9 8365896 8816078.6 8770656.8 12980569.6 10159569.2 9167768.4 14768561 9802086.3 11874468.6 12941711.8 9504343.6 11511983.2 9674070.8 9271923.3 9268398.3 11058494.4 12482464.3 9342575.3 12542643.3 9890185.6 0 12292777.4 9576360.4 10220997.2 12127042.3 10212651.8 9081976.3 10355205.5 12064937.9 20865409.6 13300036 0 6243249.7 8239125.8 0 10911889.9 9070124.1 14783461.8 10989700.4 9090160.1 8549817.2 8816440.7 11460240 8664132.7 9077831.8 9209737.5 9084377.3 10251575.6 10238955.4 10701092.4 8806521.3 12283849.5 9789872.2 9001828.2 9454476.3 12101610.6 18738776.1 8498368.8 11800781.1 12038616.2 10485586.5 10574993.1 13346889.5 10760919.1 11540186.5 11220065.1 12297131.3 11499631.6 12007193 10817310.9 11584877.4 10778093.5 12166989.6 13767269.1 9796117.5 14323584.7 11956365.7 10334739.1 14170612.7 13407454 19871048.3 11052764.5 12120441.7 9503781.4 14348090.6 16017605.7 16059798.3 9989022.9 11681182.8 15026977 14530445.6 11982053.1 9554811.4 9387003 12276005.9 15279294.6 12413350.6 9302692.9 10290129.7 11539657.9 11820776.2 10740083.6 11399498.6 9874550.2 12234683.6 13376911.7 18462183.4 11570402.7 8480514.1 9693359.3 10843382.2 9545457.7 10734131.4 8411915.5 9390832.3 8424780.4 12104973.2 0 8408089.3 8256615.9 10734926.5 10966373.1 8813965.4 12945630.6 11229216.7 8096745 8023985 9540871 0 14789669.7 678.5518_55.6 C05480;C10770;C11825;C13712;C15099;C15264;C15484;C18041 Pregnanolone;3alpha-Hydroxy-5beta-pregnan-20-one;Bilobol;5-(8Z)-Pentadec-8-en-1-ylbenzene-13-diol;3beta-Hydroxy-5beta-pregnane-20-one;Allopregnanolone;3alpha-Hydroxy-5alpha-pregnan-20-one;3alpha-OH DHP;17beta-Hydroxy-2alpha17-dimethyl-5alpha-androstan-3-one;2alpha17alpha-Dimethyldihydrotestosterone;17beta-Hydroxy-5alpha-androstane acetate;17beta-Acetoxy-5alpha-androstane;Isopregnanolone;Epiallopregnanolone;3beta-Hydroxy-5alpha-pregnan-20-one;5alpha-Pregnan-20alpha-ol-3-one;Allopregnan-20alpha-ol-3-one 2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H Multiple InChIKey=AURFZBICLPNKBZ-KCZNCWLVSA-N;InChIKey=TUGAUFMQYWZJAB-BQYQJAHWSA-N;InChIKey=AURFZBICLPNKBZ-GRWISUQFSA-N;InChIKey=AURFZBICLPNKBZ-SYBPFIFISA-N;NA;NA;InChIKey=AURFZBICLPNKBZ-FZCSVUEKSA-N;InChIKey=DYVGYXXLXQESJE-SQVITANINA-N 678.5518 55.6 4;4;4;4;4;4;4;4 678.7331_57.5 2247142 0 0 0 1762656.2 0 2236848.5 0 1274026.4 4215975.6 2128223.4 0 1588566.8 0 0 0 2768809.7 0 0 3580369.1 8577487.4 0 1937538.5 2334404.9 1754467.4 0 0 3501530.5 2942133 0 1530783.2 0 0 3112265.6 2604386.1 0 0 2103211.4 0 1762439.6 1912546.8 1359085.6 0 1891609.4 1883029.4 2261549.6 1949737.6 1901913.4 0 0 0 0 0 0 0 3723627.8 1455483.5 1459106.4 3359923 2472531.9 1969457.1 2755568.2 2352370.6 1638105.6 5951521.1 4608618.8 3402606.6 2581589.4 3666763.3 2785926.3 1275066.9 1567424.9 1879984 1044908.2 0 386610.7 2233748.3 2037894.7 2987093 895600.5 3061972.2 2855310.7 3439179.1 1297262 1724626.6 1251015.3 1529774.9 1283135.1 0 1533865.1 2004795.3 972708.4 0 4463549.7 2197227.1 2482589 1472142.5 0 0 3320389.7 2312509.4 0 0 0 2058287.9 4989687.8 1946805 4359696.9 2686685.9 2491368.3 3206769.3 4132027.4 5227939.6 1957379 0 1170089.5 917659.6 0 5510362.1 1225951.1 797536.1 1121048 1615029.3 0 1726322.5 773891 5902771.9 2303277.2 1441343.6 1330290.9 0 1148951.8 2060890.2 2375902.1 1748571.2 2664714.7 2389916.4 0 2402671.6 2676495.9 1935717.5 0 1535545.3 2249261.5 1331209.4 0 2844145.1 0 2605093.2 0 0 0 0 0 5404856.4 4330036 1376691 3156360.2 0 2259227.6 3492786 1490470.3 0 1322467.1 2381999.1 3316066.8 887147.1 1730087.6 0 2285272.6 2465161.3 0 1385327.2 0 0 0 1470176.4 0 0 1869984 1976168.3 0 1899212.5 2501028 0 0 0 0 3235112.8 0 412834.2 0 2387867.9 0 0 1919360.2 0 0 0 0 8987409.2 0 3554110.1 0 4076900.9 2326882.3 2733046 1304484.5 0 1996625.7 1651757.4 1857422.2 986050.1 0 1831702.9 2399519.6 1993811.9 2007227.1 2232141.2 1607475.9 2769977.7 1663577.9 0 0 1817989.8 2179701.1 2910762.9 2142224.4 2038495.7 1975596.8 1767567 4643657.5 1444728.3 1599369.4 0 0 0 0 0 2509581 1959715 2675741.3 1297939.2 0 0 0 2298398 678.7331_57.5 - - - - - 678.7331 57.5 4 678.904_64.9 0 4538330.8 3570553.5 3725490.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3273639.7 0 0 0 0 3159325.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1384687.8 0 5852067.3 6717254.4 3037971.8 4793556.3 0 2885823.1 2431186.9 2883810.7 0 3250333 0 0 0 0 0 0 2672312.6 0 2794600.3 0 0 2561503.4 2603094.4 0 0 7410410.5 0 0 3605407.7 0 3839800.6 0 0 0 0 0 0 0 0 0 0 0 2371994.4 0 2815723.9 2461243.5 0 3572160.3 3313537.7 5251135.8 4582708.1 3241449.3 4934861.3 3813876.2 0 1040315.7 0 846637.2 1677980.7 0 3083633.6 3836438.5 2382870.1 0 0 2786352.2 0 2577408 3989095.2 0 0 0 0 4455950.7 0 0 0 0 1725903.6 1946582.9 0 0 0 0 0 0 0 1624220.4 3977335.3 3361198.7 3503726.9 3254569.5 0 3504445.3 5141122.9 4254773 4194166 6188721.6 6386536.3 5600235.3 3013661.3 4493630.6 0 0 2438950.3 3979845.6 3391970.9 4207992.3 3443937.2 3280315.5 0 4324387.9 0 5842320.6 5971428.7 1825654.3 0 1917214.8 0 0 0 0 0 3346305.6 4412464.8 0 0 0 0 0 0 0 0 0 1638018.6 0 0 0 0 2738176.6 4639736.8 1635325.8 4438160.5 2370935.4 0 0 3808458.8 2921289 4824840.1 3896951.3 2341902.3 3809640.6 2614916.3 4431344.3 8535979.7 2504394.7 2177313 0 0 0 3696146.1 4198158.8 0 3563983.2 3479762.8 3024118 0 0 0 0 3057129.8 0 6036010.2 3580616.3 0 3144089.2 0 3857998.9 0 3351107.1 0 3340537.3 0 0 1274803.3 3417671.5 0 0 6754438.9 3232941.2 2373605.1 0 2590680.5 4009448.5 4796692 4589440.8 2553334.8 678.904_64.9 - - - - - 678.904 64.9 4 678.9255_62.8 6590305.6 3427666.6 3111663.9 3316406.6 7501069 10657954.6 8000185.5 7769087.7 6806070 5879589.1 7619341.8 5299955.1 10352743.1 8321360 7529223.2 7468451.2 9591674.9 8247918.9 4400298.1 8184781.6 4747158.4 11393805.8 10445894.7 7383030 8721793.5 3236870.2 4859979.6 5046033.5 10892529.3 10092488.1 7222406 10055054.2 4462845.9 7147578.9 7724437.5 8648810.4 10885315.3 5636112.5 6879854.1 8182342.5 4473647.5 7881489.5 8464429.3 7290304.5 6862240.3 8637851.1 7713033.1 6173734.7 2408672.1 3626258.3 2361954.7 4200732.4 2954850.5 4725090.5 9467851.7 7357797.5 8097480.7 6332801.9 10125714.3 11290511.2 10063106.2 9090474.4 8992359.8 5396125 9755649.3 8207831.9 6226894.4 8865056.5 7620652.5 5643578.9 9581890 5405817.2 7148690.6 8997572.6 5156094.7 0 7106318.9 5726685 3971792.2 6824299.8 11208240.4 8663517.7 8774335.7 8114382.3 8735765.7 8873828.2 6789079.6 7938251.4 9788353.3 3307753.5 7750951.6 10085369.3 1445121.1 7420438 6503376 10010167.7 4780519.5 4079335.4 2519481.7 3840585.9 4699024.6 2918339.6 0 6558626.5 6249005.5 5662290.8 7054894.4 2905073.7 11930733.1 6641181 11287824 10259837.3 9528915 7027267.2 6854306.5 4134086.4 8213952.4 2565046.4 8063943.4 6600388.7 9532744 8041057.7 5662415.6 3894756 8129693.3 7193523.3 9436554 5904724 4685054.7 7934207.3 5064273.7 5574763.1 5831830.9 6103511.8 5368854.5 6354889.4 11067723.5 0 5864270.8 7325662.6 8924790.7 5357500.2 6606376 8011568.1 10145151.8 12901496.5 5281256.7 5964807.4 2647174.8 3532133.2 1494491.5 3099879 8279331.3 6193739.9 6070933.8 8979929.8 6281426 5187038.9 5001044.5 7136905.4 4892870.5 6605739.6 5626588.1 10485841.6 8918501 4832072.7 7702926.8 5403977.7 6700224.7 8642548.5 9277867.4 6490268.6 6409568.3 3860614.2 3374348.1 9285192.4 5077470.4 12140341.1 7920342.7 8515901.7 7042461 7022997.9 7570617.4 9696091.8 7879460.4 8731493.9 5451514.4 6174158.9 14049219.1 7049813.2 5632896.3 8428132.9 6115902.7 7556987.2 4708102.9 6239472.9 3951610.9 0 4079987.4 3423658 2141163.1 3781048.5 7886980.8 10583413.4 9716291.6 7310589.3 8246604.8 9289968.1 8858806.9 8956038.1 8192348.6 8382423.8 2687002.3 10327390.9 8517538.3 9832723.1 6496730.9 9322621.5 3398838.1 6260851 8169365.4 8746874.8 5298097 4076692.2 10718812.6 7475330.6 6714173.5 7725834.8 9095421.1 4795293.5 6706046 4268029.9 6760559.7 8393500 0 6027328.4 6525795.8 7398706.1 7408216.4 6467081.2 6073479.7 10127576.6 6549565.8 2589381.3 3832119.7 2870519.1 3879533.1 678.9255_62.8 - - - - - 678.9255 62.8 4 678.9641_65.2 0 0 0 0 0 0 0 0 0 0 0 2210829.8 0 0 0 1734547.1 0 0 0 0 0 0 0 0 0 4236065 0 2625998.2 0 0 0 0 0 0 0 0 0 5105145.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 971306.9 0 0 0 0 0 0 3128897.8 0 0 0 1880616.5 2862341.2 0 0 0 0 0 0 0 0 0 0 0 0 4552236.7 2557195.3 0 0 0 0 0 0 1912734.5 0 0 0 3410807.7 0 0 1074126.7 1419450.7 0 0 0 0 0 0 0 2296264.1 0 2428773.2 0 1910007.8 0 4483849.1 0 0 0 3582690.1 0 0 3755539.3 1667570.6 0 3369865.5 0 507852.9 2569795.7 1101415.8 557903.1 0 0 0 0 2065042 2501830.6 0 2257508.5 538260.8 0 0 0 2847476.8 3463383.4 0 2557151.7 2986704.7 0 0 1807873.5 0 0 0 0 0 0 0 1409682.4 0 0 2686477.8 1452918.7 0 893233.7 3083833.1 0 1463463.6 693606.6 0 2629173.2 0 0 2667609.9 0 0 2113435.1 2258077.6 2547874.9 2325675.7 2336519.3 0 0 0 0 0 0 0 0 0 5996008.5 0 0 0 2241972.6 0 0 0 0 2749143.5 0 0 1774889 4416129.3 3380389.9 0 0 0 987065.2 0 0 2113491.9 0 2254168.3 1843424.1 1984317.7 2415506.5 0 0 0 5953296.5 0 0 1896311.4 0 0 0 0 0 0 0 2650317.2 0 1781544.5 4196083.2 2849701.9 0 3559550.7 0 0 0 0 0 0 0 2515995.4 0 0 1492527 0 816935.6 0 0 0 0 678.9641_65.2 - - - - - 678.9641 65.2 4 679.0967_61.1 0 0 0 0 1357852.6 3511894.7 7614926.4 6215196.7 4147909 2357560.6 8210266.9 5014270.2 2706108.1 4889294.9 7140786.5 3716843 4898670.3 3051212.8 3297784.8 3329572.9 2092622.4 7098868.5 7774585.7 5750873.6 3609224.3 341077.8 375696.4 3578391.9 2191312.1 4822888.5 3120829.6 3488168.5 2177977.4 5941835.8 5285431.4 4261796.8 2703795.7 3408236.1 6711890.1 1468047.4 634368.3 2738473 2076693.3 2291065.8 2288528.7 2884395.3 227432.8 0 791518 146967.7 0 0 360552.6 589490.6 1615202.7 2862613.4 2953985.5 1887084.1 7283270.7 4341591.4 3306605.3 9651338.3 4396003.6 6218831.2 9331066.9 4008899.6 3242720.1 5795196 3185643 2350122.9 3718033.6 1880324.3 2156608.3 2306883.3 0 1209420.3 2739484.3 5011136.5 2171372.9 2740557 1998623 7144420.6 2925585.7 3893195.5 4616796.5 3493360.7 1612091.5 4982737.9 1482127.7 2972868.8 7329012.2 2268854.6 1066833.1 5313959 2346869.1 4274647.6 1380005 0 0 0 0 329113.3 0 10476669.1 2440364.7 4211232.1 2625690.6 1427987.1 3182235.4 2919199.6 6214172 4699574.9 2895316.1 3115635.6 3232838.8 2570902 2629996.4 5378489.3 4192534.8 2020322.5 3991660.6 3434713.5 1905468.3 0 1580386.7 2326235.2 4291446.5 4202615.6 5696517.2 5083439.3 4549182.7 1397282.9 2157666.4 2332012.1 1518182.8 9257808.6 5956889.8 0 4949875 3132742.8 3194696.3 2048947.3 2968114.1 3385168.1 3205470.1 8803645.7 2050590.1 322319.5 670074.1 0 1115341.6 0 8679103.4 4079543.5 5546796.5 10327281.9 2297762.2 4033475.2 1503505.8 3372168.9 3239645.8 2305883.6 3154584.1 2102036.5 3491784.8 3753316.2 945244.4 1795365.7 9248372.6 5464332.2 4188332.4 3677425 4213346.7 908613 0 3484360.2 1937995.6 6205329.2 2388590 2783566.3 2035375.4 2123776.1 4088784 2197248.1 2777287.7 2069093.1 4846125.6 1759833.2 5601744.5 1396318.1 2050387.2 3401379.6 0 1599673.9 3236647.1 4385167.1 0 0 0 0 0 0 2512296.3 10392215.6 6963856.1 4941582.2 7028397.6 6549806.6 4637482 2041241.5 2910550.1 7148853.2 2199092.5 3862627.8 1869909 5911334.3 2981471.2 3365189.1 1026247.5 2459813.8 2163176.2 2222712.5 0 0 1950724.9 1674226 3290332.4 6954247.2 4746937.4 2208047.4 2055150.6 0 1636616.7 2529467.2 0 1458899.9 2301883.7 6299188 1951549.5 1757025.6 4564981.7 3477357.9 2553821 4155905.4 0 0 1018069.4 679.0967_61.1 C04751;C06691;C15667;C18500 1-(5-Phospho-D-ribosyl)-5-amino-4-imidazolecarboxylate;1-(5-Phosphoribosyl)-5-amino-4-imidazolecarboxylate;1-(5-Phosphoribosyl)-5-amino-4-carboxyimidazole;5-Phosphoribosyl-5-amino-4-imidazolecarboxylate;1-(5-Phosphoribosyl)-4-carboxy-5-aminoimidazole;5-Phosphoribosyl-4-carboxy-5-aminoimidazole;5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate;Actinorhodin;Actinorhodine;5-Carboxyamino-1-(5-phospho-D-ribosyl)imidazole;Etobenzanid 2M+H;M+2Na-H;2M+H;2M+H Multiple InChIKey=XFVULMDJZXYMSG-ZIYNGMLESA-N;NA;NA;NA 679.0967 61.1 4;4;4;4 679.4186_24 577814.1 0 0 0 272877.4 0 0 176426.6 774464.2 0 671008.7 337801.8 635686.1 834730.9 386395.8 299902.5 930201.1 620756.3 66867.7 508254.2 281165.4 513582.8 677379.9 306655.6 540185.3 0 0 959943.3 1032400.6 168426 1045442.5 708770.2 130281.8 569353.4 1095311.2 387761.5 794205.6 0 263317.9 2013506.2 0 1177163 0 304580.6 914028.1 0 87144 132537.1 0 0 0 0 0 0 983101.9 3040909.5 579729.6 169885.7 1711853.9 577545.7 320863.1 723077.3 1426325.3 251646.8 160080.2 324170.5 90400.3 211618.7 150746 189912.2 158842.7 421425.6 263937.6 400868.3 0 0 419610 431333.1 385883.2 695384.5 276778.2 283658.3 359671.7 448135.8 224272.7 205279.7 234303.3 519937.9 214146.5 259568.5 432827.9 299852.6 269974.3 326226.2 247871.1 446607.4 82402.2 0 0 0 126533.4 0 0 324567.3 327176.3 270637.8 428996.1 181492 499898.2 1397692.7 302077.7 607803.9 347214 627647.4 149338.2 361514.6 1266346.2 73606.9 849094.9 264846.6 184646.7 187884.7 226529.3 0 272207.8 209947.5 164884.6 522416.1 243931.6 244912.4 405661.9 3018684.2 2209640.5 372545.6 477849 254611.3 352299.7 0 148386.3 659129.2 449243.4 384108.6 512812.6 392178.4 186014.2 656155 0 0 1223555.4 181649.2 0 0 484896.6 429474.7 940391 286550.1 284560 313846.6 3885189.4 321076.7 288259 288926.9 291336.6 357899.5 1376715 553869.6 292262.7 276037.3 232766.2 422590 425479.5 308739.2 370587.2 0 0 263973.7 310377.9 349480.8 400209.3 366892.5 264855.3 361542.9 460039.1 464270 316979.3 345832.8 449062.3 402537.1 887988.8 385285.3 368127.5 477275.4 360866.5 371202.3 542889.9 472392.9 0 0 1550806.3 258451.2 0 0 274343.1 2224145.4 375150 275875.6 375261.2 550302.7 1905757.3 206074.4 196323 0 0 491983.8 199962.4 239398.6 79993.7 404101 446699.7 192486.3 525167.3 458188.7 0 0 312422.4 222852.5 158795.8 302282.5 554026.9 297965.9 698907.8 568617 1240625.1 1118309.6 0 677299.9 330859.4 836250 355377.1 503209.4 332969.9 328774.2 407314 0 0 0 220016.7 679.4186_24 C19903 Lasonolide A M+H-H2O Unique NA 679.4186 24 4 680.0998_60.8 0 0 0 0 0 905086.8 2296073.6 1110018.6 0 0 2106973.7 1205250.8 0 1193515.7 1994648.4 1220414 0 0 363847.9 0 0 1426496.3 1798529.8 2177933.9 0 0 0 448488.3 726616.8 0 0 0 0 1165415.4 0 1098095.2 0 0 1822789.6 0 5307008.9 1172192 0 0 0 0 0 0 0 0 0 0 0 0 488469.2 0 0 0 1925302.7 1653808.2 0 1777354.7 0 1474487.2 2445693.9 0 0 1427059.7 0 0 0 0 0 0 0 0 28095.3 0 0 0 0 2527549.4 0 954403.9 1518163.2 0 0 0 0 0 1708987.3 0 0 3713870.2 0 0 0 0 0 0 0 0 0 2196306.7 0 855818.4 0 0 0 0 0 1409740.7 0 0 3969253.2 1316850.6 0 1307946.8 0 0 1877446.9 0 0 0 0 0 0 0 906475.7 0 1009816.1 0 0 0 0 1869232.3 1617461 0 445976.3 0 0 0 0 0 0 1920704.5 0 0 0 0 0 0 975502.3 3154946.8 0 2450732.3 0 807367.7 0 0 0 0 0 0 0 0 0 0 1335118 2251002.7 0 0 402448.3 0 0 0 0 1099073.1 0 0 0 0 0 0 0 0 1718889.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 853687.6 2484745.3 1527279 1112620.5 1583796.2 1476488.9 1282007 0 0 1460056.1 0 0 0 1349711.9 0 1123620.3 0 0 4786065.1 0 0 0 0 0 2458690 1126183 858206.7 0 0 0 0 460044.2 0 0 0 1142238.1 0 0 4040751.1 0 0 0 0 0 0 680.0998_60.8 - - - - - 680.0998 60.8 4 680.4212_24.3 0 0 0 0 0 0 0 0 49360.8 0 0 0 1002027.2 1235926.5 0 0 0 0 90634 0 0 515180.9 1727206.3 0 1020545 0 0 0 459320.5 0 1250785.8 765156.8 0 572786.4 1103565.9 910134.7 1029914.5 812402.8 190491.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 945171.4 0 0 0 0 0 0 0 0 0 0 1436909.8 0 0 737948.2 0 0 0 0 0 0 1296416.2 0 319584.5 0 0 0 0 0 0 0 0 0 0 0 0 0 397251.5 0 0 0 1548900.2 0 0 663474.4 0 0 0 239570.7 0 806132.9 590329.1 0 514478.3 0 0 0 0 0 0 1143133.6 0 0 207925.3 0 773664.1 0 0 1268186.8 0 360281.3 0 1777833.4 1060918.1 0 227187 0 790968.1 723734.5 1791510.8 0 0 266169.6 0 0 0 0 0 0 0 0 395914.3 0 0 0 0 0 0 0 131066.3 0 0 0 0 0 0 0 301866.6 509066.4 0 1691081.3 0 0 0 0 0 1809422.6 526724.2 0 0 1226981.7 904436.2 0 0 0 508910.8 912988.2 762045.7 1036100.4 1253176.1 917161 0 0 672388.2 0 0 0 0 0 0 0 0 1036161.7 0 0 587065.7 416528.3 0 414069.4 0 0 0 0 0 0 0 0 682736.2 0 0 0 0 0 1449602.1 0 0 1752962.6 557961.8 0 0 0 933280.2 0 0 303535.1 1352154.5 0 0 0 328425.8 763959.3 0 0 0 0 680.4212_24.3 - - - - - 680.4212 24.3 4 680.468_26.5 0 0 0 0 0 219411.3 173303.1 0 0 0 0 174666.3 0 0 1063511.3 721910.5 0 0 0 0 0 0 0 489528.9 0 0 0 0 0 583712 0 546761.1 0 0 0 0 0 0 0 0 0 0 256467 0 0 0 211658.4 0 0 0 0 0 0 0 0 0 460490.3 459272.2 68828.6 0 0 172247.1 0 873913.9 587506.1 0 0 0 81895.1 316045.2 0 0 0 0 0 0 0 0 865843.6 0 0 0 0 0 0 0 364947.8 1058142.1 545944.2 0 0 0 0 0 0 0 0 0 0 0 211940 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 762548.1 0 34519.3 0 0 539911.2 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 745913.3 0 0 516833.6 0 0 0 0 0 0 0 0 0 273830.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 766478.2 0 0 0 0 0 0 0 0 298204.5 0 0 239612.3 0 0 0 0 0 0 0 0 0 374611.2 0 0 0 0 0 257211.1 0 0 0 87849 490663.5 637285.5 0 0 1042773.7 0 867853.2 0 0 925274.7 0 0 600361.6 0 1082225.9 0 0 0 0 0 715850.9 680.468_26.5 C20215;C20780 Homocapsaicin;Homocapsaicin I;Ginsenoside F1 2M+ACN+H;M+ACN+H Multiple NA;NA 680.468 26.5 4;4 680.4801_28.3 70605998.4 47399602.8 11065973.8 10993021.1 93751714 92545002.9 81717401.1 91282690.8 100196968 108263496.1 70495628.5 95459232.1 86972681 84788932.2 81368383.5 82252365.6 98999274.2 98907071.7 82365098.8 109193925.5 109770609.3 90319734.7 75272581.3 76046807 106526936.9 24711191 23255142.9 68442487.3 105353778.1 78153960.1 114857557.5 108185803.1 62799241.6 122890767 57400692.5 55863890.5 107032817.4 116722994.6 87851982.4 121330885.7 65083988.6 120669179.3 133648452.5 123244731.1 100541055.2 94611066.6 117812258.5 98621794.7 26976910.7 24379405.8 84611600.4 56369608.6 14757328.9 16319088.5 73709240.8 78317240.6 98322349.5 97984540.3 86446794.7 95967064.5 89724637.9 80043220.8 81062751 72301905.6 85700712.9 109567278.9 95418891 99756133.5 101058758.1 115819865.9 94890855.6 109201706.2 80922839 106456613.2 19529718.9 25346903 88619439 115207348.9 110006489.5 107458103.7 78773189.6 89112992.5 26874815.1 103560004.8 109764782.3 103031428.9 113249664.9 109268643.4 106677143.1 97934213.2 109404172.9 91197277.6 94546661.3 127057793.4 137582166.2 128645349.1 106410576.2 35320258.4 35718288.3 55640401 71744303.2 47996822.8 47316779.4 109021039.6 117784391.4 105724783 116420951.6 108760490.4 125250115.3 149344481.4 118244904.8 105771097.7 123995837.7 95420669.3 152915408.4 106132348.5 97729920 97215943 115991279.5 122116966.8 88270866 130838596.7 115539382.9 47908821.4 122498507.5 130362233.9 25055482.3 106688136.1 113125529.1 86235024.5 77327754.4 83395059.8 115212955.8 99819954.8 88455807.5 64924795.4 93143820.1 17773344 86350271.9 104115126.8 89815042.6 114287961.6 76347594 78487740.3 99759649.2 92832376.8 40099987.9 41629179.5 47003484 53578471.6 9046241.2 23563886.8 70233453.5 64079119.4 30137681.9 79639440.6 87015830.6 80436989.4 72201713.6 104768769.1 83055001.3 73304986.5 79910960.3 85688193.4 83881373.4 65586296.8 115166248.3 119450663.7 70916538.4 91973314.7 98684401.9 80244287.5 89836329.7 21323665.8 28388582 77713114.7 103319832.5 88015679.3 112308198.3 100926001.7 74735166.8 93411165.3 106891630.8 101939611.9 96129820.8 78854043.6 107486204.8 85993509.4 112560249.2 107557295.4 86940559.9 94605693 100482191.9 107227189.7 111909631.8 103309038.9 30776986.4 19738076.2 64546907.6 51429927.2 30431302.1 28585242.3 89956197.8 85758559.2 77163256.7 94151175.2 85434859.2 77294862.4 86572003.4 70026354 69234831.5 83168785.7 70889800.5 82553701.1 90002645.4 97167333.9 122494477 118764454.4 113768788.7 95823784.6 101421215.3 104242087.8 24752000.1 24219464.6 79914349.3 76537340.2 83344117.7 83234143 101399996.2 96457026.4 129197848.9 90020336.3 137739148.1 124633199 13418698.9 118300731.6 60754101.8 77654270.8 86944656.7 100312895 99807727.4 113852577.9 63853075.4 29569098.6 24372721.1 42462520.2 71310932.6 680.4801_28.3 - - - - - 680.4801 28.3 4 680.5018_56.5 3492273.3 13931462.1 11860170.4 12146134.8 4994445.8 6484167.4 5225954.6 4417093.5 6054347.8 6120105.8 7945728.2 5307062.5 4294412.7 5236525.8 5022914.9 5966053.1 5752187.1 7007551.1 6009325.5 5308602.4 5973843.9 5895607.9 6359046.7 5154825.1 6841041.4 15325714.1 12228205.4 11925497.4 6250564.8 8804267 5254411.2 7818240.9 5834009.9 4231880.7 6049653.7 5471756 5547868.4 5508683.8 6010190.7 7797116.9 3603304.2 9898651.5 5876589.1 4749557 2868275.4 5778793.5 4881310.3 5321961.6 12444817.7 10504748 12398329.3 15778998.4 13047283.6 13524213.6 7413430.6 7984951.3 4525583.7 5490278.7 5730082.9 4778291.7 6179648.6 5516601.9 7051391.1 4551567.3 5575204.1 8070716.5 6923929.6 5163447.2 5956268.9 8501191.6 5492647.3 6987327.2 4991895.7 4937742.1 12725637.5 15609910.7 4663922.7 4780269.7 4989432.2 5437684.6 5711785.8 9348088.9 5923062.3 4528167.9 5128981.1 4902946.2 3998504.3 5201973.3 5768084.7 7680706 5731204.7 4571506.2 8330139 5796133.1 5024182.5 7387959.4 5889184.7 10407436.8 10653504.7 11718736.4 12631385.6 11629614.8 12036869.4 6246509 6163133.3 4947478.6 5140829.6 5117939.7 6945702.6 5943319.2 5892505.3 5133396.7 5560195.4 5859184.1 6170953.4 4948230.1 5668220 4850634.1 5560462.1 5941236.5 5259918 6512509.2 6052695.3 12426615.2 10825138.6 5460132.1 8199790.2 4988505.7 4679696.3 6280199.9 5509391.2 6544923.4 6118449.8 8481013.8 6182951.7 5946164.6 5007273.6 0 5860904.6 5208468.3 4919591.6 4922940.6 5560955.1 3677644.1 6095825.7 5445457.2 14528129.4 14392054.3 16470371.7 14660475.3 17126398.3 7573677.4 7851978 5322145.9 5556167.7 6487031.8 6167510.1 5301967.8 6846063.7 6824029.4 6779463.5 6400569.4 6094429.1 5639339.7 7267007.7 6883455.3 6434556.4 5255524.3 5817130.6 5533425.5 4837783.7 4996264.1 5862829.6 13202812.6 9079895.8 5137902.2 5219316.4 4507451.8 5540541.5 6726978.7 5511594.3 5062448.2 5302038.5 5249374 6112299.1 5031408 5221337.4 6013946.6 4848957.5 5717133 4507948.1 4906370.9 4717586 5898885.7 6746225.1 5909317 13750557.4 15272788.6 11568126.3 13721271.2 12114100.7 12625713.3 5061414.4 6901854.5 4835803.1 3839084.4 7100973 4711488.4 5428884.7 4925473.3 5299023.5 5950732.7 10818342.1 5166890.5 5318506.3 6299377.7 4998639.5 4415681.8 9942321.6 4899668.4 5478795.2 6178271.5 13111468.6 12774958.8 8714297 5517562.2 6422154.6 5973778.6 4648591.4 5667061.5 5623800.9 9553139.6 2618542.1 5076802.7 0 5200599.5 5100705 4836182.9 5230632.4 5971476.1 5294893.2 6806770.6 4451167.1 10295219.4 11233005.2 11497259.8 4977523.5 680.5018_56.5 - - - - - 680.5018 56.5 4 680.5479_55.9 4146646.1 2325135 2606921 3880213.4 4537977.9 6015661.8 6269775.4 6455440 5499429.7 4654292.5 7865735.9 5493774.5 6577176 5358546.6 3994566.1 4769718.1 6218747.1 4154564 5817430.9 5357530.4 5059311.4 5625917.6 5841665.9 6654935.7 5936506 3982849.3 0 3473843.8 6036427.3 6792438.6 5551905 5384722.6 5844950.5 5510220.9 5315580.6 5473818.2 6211170.2 5846173 5817110.2 4407309.4 5410419.6 4464246.1 5189940.5 4654094.8 6589007 6752163.9 5413611.7 4718648.5 4665095.4 0 3256053.8 3509766.1 4839608.4 4449460.3 4990519.1 5703562.1 5775678.9 6071908.8 5465879.6 5654281.7 5814320.3 5968456.2 6226288.1 4469008.6 5730886.9 8203457.8 5148501.5 5094002.8 5588297.6 5437894.9 6584689.8 5142547.6 4878089.8 5427654.4 9477722.4 0 6011292.9 5787763.2 5289865.2 5752969.4 5917894.1 4058260.9 5635617.9 5054890.8 5880394.4 4962041.2 7491418 3350380.9 5235367.7 4507479 5389780.3 4834380.9 7027268.4 5441246.7 5163201.4 4587378.1 5617590.8 3715412 3784107.9 3487691 0 4411986 4154936.9 5496062.6 5833713.3 5720599.3 5234505.2 5091712.5 6069403.9 5906714.7 6081129 5586393.7 6377341.7 5155788.9 4679584.7 4259101.1 5374915.8 6255919.9 5209744.3 5049186.8 4592615.1 6871788.5 5060675.2 3300256.8 9044477.3 4760309.4 6670339.8 5410942.4 4751820.3 5361121 4956737.1 5690809.2 5459014.3 4941875.5 4722958.1 5506018.1 5832661.7 0 5106572.8 4974753.5 5264390.3 4745624.6 5016440.7 6479518.4 6104905.1 7731955.9 4276318.9 4732617.9 1867486.3 3367535.3 3505069.5 2451644.1 6826485 4731706.3 7416900.3 5696964.7 5097457 4783591.5 3649504.9 5371852.2 4883257.4 4633575.3 5538348.2 5035432.4 6753666.4 6000649.3 5768257.2 5096165.2 5971507.8 5698854.7 4994595.1 6933591.1 5797918.4 4007087.5 2960318.6 5360974.5 6658292.1 6945750.2 5421403.3 5255173.5 7721765.7 6112837.7 4652291.3 5808789.4 4872960.9 4645404.9 5089173.6 5177656.7 6410913.3 4436215.7 5290570.1 4950459.9 4629554.6 4821903 5388379.4 4718191.2 6863983.3 4847242.2 0 3015694.7 4284595.3 6906223.1 5134995.2 5580910.6 6149716.1 6202568.5 5658100 5162286.3 5831347.3 5448485 5967836.2 7010659 5435318 5583080.9 6420763.6 6262257.6 5546382.7 6933400.6 5122393.2 6120069.7 5513687.5 6530215.4 4138009.7 3642923.8 7543156.1 5100993.3 5562100.8 3854472.3 4316180.2 5226771.2 4583117.8 7823674.1 6685323.7 4700220 0 6518917.5 4289729.9 6177881.6 3933884.9 5757733.9 4904134.8 5272017.7 4419449 0 3250896.8 3156630.3 6050077.9 680.5479_55.9 - - - - - 680.5479 55.9 4 680.593_55.4 1516948.9 3011436.4 5702952.8 3223584.4 2105859.6 2461509.3 2065974.9 1732115.3 2194858.3 1917097.1 7037250.4 2147101.9 1982130.3 2181937 2199858.7 1964469.2 3211359 2205815.2 1875367.1 2267335.2 2132223.1 2382929.4 2591033.1 6605150.5 1931331.6 2248509.6 0 2034474 1937882.9 4996286.7 1921825.7 2033956.6 5633067.7 2087571.6 2880796.6 13325883 4389965.3 2613798 2356610.7 2086941.9 2308914.4 2246531.1 2277501.4 2833667.4 2633037.2 2764387.8 2259769.3 2020643.2 2335761.9 8871572.1 1461572.9 2138966.4 9521026.4 1840632.6 2028044.1 2038991 2270791.5 2146317.1 2381601 1944611.2 2072192.3 2397845.4 2339301.5 2532920.3 1789561.9 2087201 2264211 1913073 2255150.2 2605637.2 12624081.7 2398150.5 2103557.4 2568923 5020548.7 0 2752864.1 2135201.5 2347867.2 3368778.5 2187779.8 0 1877484.7 1984527.4 2154388.2 2446464.4 0 2608003.7 1840101.2 1875766.9 1800475.9 6064226.1 4662245.3 2495259.5 2608690.6 1914251 1984936.6 2601818.1 6326462.2 2480723.4 9064124.5 9871350.8 7166653.9 2430561.7 2274571.2 2452929.6 2683550.1 2233305.8 2312318 0 2441077.4 1979685.7 1943602.5 2171706.4 1978065.9 2199246.7 2110196.2 2471208.9 1557724.8 2388398.6 2263539.1 1601962.2 1955740 2875969.1 0 1950573.7 1950628.5 2605463.6 4032052.3 2772494.2 2192030.1 2555541.7 1834096.7 2725801.1 3252528.4 2730513.1 2599860.2 0 3254337.4 2335905.9 3403074.7 2479561.4 2462288.5 1833645.1 2171847.9 2663874.7 1785461.1 1577316.3 0 3642180.6 1091982 221334.3 1880917.4 2174480.3 1843281.8 2033138.6 1534345.6 1540483.1 3158422.9 2113949.6 1829063.8 3329739.9 2083715.7 1978907.7 1930979.2 1644464 2299209.3 2031441.9 5381897.8 2301926.3 2004959.4 1406308.6 5771585.2 2328359.4 3234255.5 2375075.5 11819679.7 2409763.4 3233703.5 2286083.6 1824388.1 2265987.3 3246121.2 5064703.4 2963486 3292842.4 2259803.8 2974954.3 3884754.2 2641482.1 2749832.3 3196559.4 3052545.7 2886139.2 3354471.4 3160418 3275480.5 2929831.2 5582031.4 2378129.7 2599707.4 3837465.7 2216747.2 2687797.8 2148842.7 2655454.3 2479116.2 2637135.2 2446370 6904380.3 2075490.6 2538288.5 3161964.8 2615110.8 2114558 2642112.1 2406693.5 0 2337738 2318524 2263531.2 2482256.1 2831949.2 2069867.7 2347403.3 2350105 2559627.2 2252367.6 2311515.1 2152047.8 2261027.3 3286824.2 2317654.3 2211756 0 2090999.9 2205091.2 2410169.5 16140580.9 3890280.1 2120255.1 2353261.1 2626295.3 4581559 3341189.8 2567483.5 2033204.9 680.593_55.4 - - - - - 680.593 55.4 4 680.8431_60.2 0 1020521.9 950052.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 514081.6 0 0 0 0 0 0 1097002 1768429.6 0 555706 0 0 0 0 0 0 0 0 6086469.4 0 0 1524523.7 0 0 0 0 0 0 0 922236 1747960.1 0 0 1134406.6 953051.1 0 0 4422627 184012.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1656711.5 1506523.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 994598.8 0 0 0 0 1128265.1 561905.2 0 0 1648181.5 1236264.3 0 0 399690.3 749845 727890.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 778637.6 0 0 0 0 0 0 0 0 1777772.4 0 0 0 0 0 0 0 0 2521481.3 726497.9 0 0 0 1209860.6 6545801.1 2284104.1 2799681.6 0 2371389.2 0 0 0 0 0 0 3320019.1 0 0 0 0 631396 0 0 0 0 0 0 0 0 0 900652.6 1431769.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 902023.3 1533782.2 567326.4 926614.8 797244.2 1676315.9 0 0 0 0 0 0 1982662.4 0 0 0 0 0 0 0 0 0 5764599.2 0 0 0 761799.9 812905.9 4158890 3214714.5 0 0 2622069.7 0 0 0 0 0 0 0 29235.9 0 0 0 0 0 246456.9 1150807.6 1083623.3 0 0 680.8431_60.2 - - - - - 680.8431 60.2 4 680.925_60.8 4121741.6 0 0 0 6777237.2 7708655.7 5468774.5 6022295.5 6404428.2 5500746.2 6059376.9 4939042.7 5896719.1 7918984.5 7382514.5 8198965.5 6936470.9 6178145.9 5515716.5 6374746.5 5584887.4 6017312.3 6921798.8 7267952 8687593.6 0 0 3343990.8 7218850.3 10902773.5 6797680.5 7962064.4 4768694.9 6563057 6332127.4 6909944.3 5062078 6991039.6 5656460.3 6016930.9 6036037.8 7141277.3 6849553.4 6298378.6 6554417.2 5737520.4 6910438.4 5234706 0 0 0 0 0 0 5774525.9 7524795.3 5651121.7 4669581.1 8570784.2 7544680.8 6868716.2 6992718.6 6003755.2 5254992.4 7433325.3 6879111.1 7235484.9 6116919.9 8432442.1 6663788.3 6793653 5947400.7 6653453.9 7699972.3 0 0 8066600.1 7861741.5 5933956.3 7923564.7 7040382.4 7742710.8 7812268 6477914.4 6641576.1 6402988.5 6193133 6372633.8 6724689.1 5724494.1 7198263.2 5751016.6 1884996.9 8328966 7119486.4 5868196.6 5689825.9 0 0 2991238.1 1201482.6 0 0 5744504.8 6610324.5 7013634.7 5901688.5 4833545.4 7805135 5674427.6 7133952.4 7095444.8 6834033.7 7486643.4 6781559.9 5749295.1 5253696 6945529.3 6852845.8 4903903.5 7135774.1 6812082.8 5933342.1 0 6729419.5 6012273.4 9733356.7 7332039.9 5633349.5 7385008.3 6955413.3 5614619.7 8336139.2 6405375.8 6948006 7249785.8 5507623.6 0 7814417.2 6811966.2 6287844 5941541.5 7048108.6 5164973.5 6384366 8338940.9 0 0 0 0 0 0 6693253 6239146.1 7204702.9 7417871.7 5551619 5573379.1 0 7808645.8 6300342.2 6373574 7129472.1 7200089.2 6787472.5 5814157.1 6629650.7 6099448.8 6585320.5 6510595.8 6714887.7 6889204.3 7658394.2 0 0 5764396.9 7072103.5 7028784.6 7175224.9 7226958.6 7659507.5 6054014.5 6983426.4 5576665.4 4868874.2 6422512.5 6624236.4 4325830.5 7231739.8 6467933.5 5180799 7320954.8 4723756.9 4639507.3 7164473.8 7357726.4 436019.9 0 0 0 5147738.6 0 6158259.9 8020465.2 7354601.5 7151594.5 7124292.1 6833425.8 6759668 6604653.1 8130602.7 8060623.2 5565948.2 8843696.7 5666725.7 6206766.3 5456521.8 7451929.7 5295296.5 6679661.8 6457774.3 6058350.8 0 0 6946318.3 5177921.1 8012623.5 7274477.7 7480191.7 5515976.8 4237545.4 0 5049714.4 4574407.7 0 6957969.5 5943018.4 5908130.9 7036072.5 6648612.2 3224680.5 8023911.8 6464647 5634859.2 0 0 4959474 680.925_60.8 - - - - - 680.925 60.8 4 681.0936_61 5523621.3 0 0 0 1083542.7 2823515.3 5892596.1 3184353 2060054.4 831936.6 5289395.9 2520661.7 1713291.8 4351611.4 3819321.8 4039935.7 2828255.3 1122435 1760441.7 779735 886202.5 5071562.7 3897826.2 4280776.1 1354033.1 0 0 3382710 2331054.7 2564812.4 1512484.6 2372760.4 1571289.1 3798588.8 2313037.2 4654652 1373638.4 2287422 3198924.1 0 0 1776174 1101657.5 0 1475583.2 2784074.8 0 0 0 0 0 0 0 0 1806080.8 1431115.2 2502984.3 1510067.5 5295802.7 4187443.9 2083034.1 6414716.6 3269402.9 5189084.4 4805568.4 2074069.5 1889339.2 2396632 1645181.2 1970476.5 1765343.9 783247.3 1029937.3 1093813 0 0 2395546.9 3888251 1277749.7 1929159.1 1222396.3 5737707.5 1436072.9 3772017.1 3819493.6 1647082.2 1158248.3 3227596.3 1247675.5 2270642.2 4598091.6 1271839.1 0 3837972.6 1094740.8 3242840.5 0 0 0 0 0 0 0 7768807.9 1794400 3470072.4 1104016.1 0 1465919.4 1710289.4 4759469.4 4352724.6 2068434.8 2944497.3 1726242.9 1456958.5 1938245.3 2786707.5 3336854.6 1171926.3 4344412.4 2442976.7 1313429.3 0 832983.8 1105266.5 2736029.9 3334059 3694023.2 3390205.7 3740003.4 0 626522 1499012.9 610298.7 4291094 4976272.8 0 3457539.6 1715301.6 2392458.8 1733130.6 2614428.8 2267794.1 1223140.2 4297866.6 0 0 0 0 0 0 4898959 3329486.2 3234274.2 8021092.2 0 4038452.5 0 1475868.5 0 1305616.9 2564907.4 1211879.6 2358689.7 2037308.2 0 0 4267290.5 4669560.4 2982704.2 2530513.2 3778705.6 0 0 1756202.7 1005214.9 3478043.1 1708421.6 1730663 1277738.9 1949621.3 2859595.4 944844.7 2062606.2 1314093.5 4879151.8 1175567.8 3180754.2 0 1055348.1 2721717.7 0 1296333.9 1325705.5 3427635.4 0 0 0 0 0 0 1991107.1 8450373.9 2785764.5 3829926.6 5042905 3548733.6 3622971.9 743776.1 1893772.4 4279823 1440603.3 3339382.2 1181528 5136263.2 1770189.2 2272202.6 2001875.4 2128594 1528201 2011973.8 0 0 1729198.4 1791498.1 3536373.9 3217432.3 2942626.7 1853467.2 1559184.1 0 2026339 1947412.9 0 1072540.1 1331488.3 3683496.6 944420.2 1242872.1 3640089.2 2066668.2 2137966.9 0 0 0 5245598.2 681.0936_61 C00575;C02353;C02507;C18661;C20565 35-Cyclic AMP;Cyclic adenylic acid;Cyclic AMP;Adenosine 35-phosphate;Adenosine 35-cyclic phosphate;cAMP;23-Cyclic AMP;35-Cyclic dGMP;Mecarbam;Cyclic di-35-adenylate;Cyclic di-AMP 2M+Na;2M+Na;2M+Na;2M+Na;M+Na Multiple InChIKey=IVOMOUWHDPKRLL-KQYNXXCUSA-N;InChIKey=KMYWVDDIPVNLME-UHFFFAOYSA-N;NA;InChIKey=KLGMSAOQDHLCOS-UHFFFAOYSA-N;NA 681.0936 61 4;4;4;4;4 681.2397_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 3497207.6 0 3659034.3 0 0 0 0 8473757 0 2617317.8 2182806.6 1356749 0 0 2792737.9 7299414.5 0 899629.4 0 0 0 0 0 0 0 0 0 0 5374934.7 0 0 0 0 0 3476499 0 0 0 2101388.2 0 942024.4 0 0 0 0 0 5123644.1 0 0 0 0 0 0 4777010 0 0 0 0 0 949232.3 0 0 1416628.4 0 0 0 7826759.1 0 0 0 0 0 0 0 0 0 0 0 0 5102742.7 0 0 0 3882971 0 3313128.2 0 7943259.3 2584235.3 6192329.7 4012094.7 0 0 1277007.8 5085127 0 0 0 0 0 0 0 0 0 7140697.2 3450599.4 13546221.4 0 3695146.2 1714699.7 0 0 0 0 3951761.1 2455083 0 2333878.6 0 0 0 0 0 0 0 0 5612328.2 1868736 0 0 0 1234629.1 0 1825021.6 0 6110192.6 0 5888301 7210028.5 0 0 1453392 0 0 0 2736708.2 0 6467631.2 11917742.2 0 0 0 0 1637062.9 3422965 0 9185273 0 0 5788760.9 0 1783805.7 0 0 0 0 0 0 1753140.5 0 0 0 0 0 0 0 0 0 2765063.7 0 0 0 0 0 0 0 0 0 3257043.6 0 1988641.7 0 0 0 0 0 0 0 0 4216239.9 0 0 8998191.7 724966.6 4565432.5 0 0 0 0 0 0 8161319.6 0 0 0 0 0 0 0 0 681.2397_28.6 C08871;C10722;C12165;C12166;C12178 Labriformin;Melicopicine;3-O-Acetylhamayne;1-O-Acetyllycorine;3-Epimacronine M+ACN+Na;2M+Na;2M+Na;2M+Na;2M+Na Multiple NA;NA;NA;NA;NA 681.2397 28.6 4;4;4;4;4 681.3986_39.5 0 2843810.4 1165137.9 1865274.1 0 4912377.7 0 0 2708883.6 10026606.7 897831 2846978.5 3366585.6 3717474.4 1906286.9 1255391 996169.5 1365385.7 2732340.1 2761520.6 4990337.5 3455304.2 764017.8 1488760.3 0 1981038.9 8492162.2 3424690.3 4904062.9 3628958 1074196.8 2606215.1 0 2424538.6 6227342.3 862172.1 2730325.1 1171648.4 1967462.4 2286917.2 3296807 7281572.5 9601587.6 3293464.4 3070278.1 0 3425851.5 1550060.5 0 1095946 7162868.7 1507199.8 1490329.9 0 0 2340106.7 1117800.9 3280365.4 0 1500779.4 3709606.5 3950756.4 1809302.8 3207910.6 1894239.4 4601810.6 7643729.6 0 0 2706909.1 0 10181132.2 1511638.1 1460181.2 652821 2753614.3 0 2199358.3 3198666.4 0 6808541.8 2149259 3594044.7 0 2914810.1 8986369.3 0 2009235.1 3065095.9 0 1616042.1 4671431.2 5542410.1 6157190.4 276115.3 1656225.5 1499048.8 4885531.5 694175 0 0 2074411.1 0 3673270.4 0 0 1281699.6 0 0 2382490.3 3135465.7 9456961.9 3329602.8 2238810.6 1427274.2 2724778.2 3332745.4 3940969.1 2798683 7045831.5 1694064.2 1363798.8 0 5967793.9 2127603.3 0 4668393.4 2003556.5 476224.7 1956805.5 241568 739204.2 7498593.4 0 0 0 507260.6 0 4589288.3 0 4103019.7 4811842.4 3773981.4 4660705.9 4479072.2 0 10205526.5 2117486.6 0 0 2088875.1 0 0 1873988.9 3370984.7 1504572.5 1240222 0 5289705.4 4144692.7 0 3214991.8 0 0 4850926 7102617.5 223907.9 1285095.8 1039863.9 0 259113.5 4891535.9 3130265.5 2015521.1 0 5042741.5 0 0 3534976.1 0 0 7964106.5 0 2339922.9 4724627.9 3387410.4 0 5739829.7 2473658.9 8560066.1 0 3843870.1 0 3235921.7 2936986.2 0 7140696 3553802.5 0 4195221.8 0 0 4892949.5 2248571.7 2251870.4 3821889.4 1810889.2 0 0 0 0 0 4705276 0 0 5468511.4 0 2351327.6 5786481.3 6110494.9 3731244.8 0 0 0 10990586.4 977443.1 2362668.5 4404530.6 1745682.4 2499820.5 1277200.3 0 3565728.1 1899908.5 0 2652332.7 1507842.5 10788494.7 2885189.6 1954148.7 0 0 1807458.9 0 3347456.1 0 0 681.3986_39.5 - - - - - 681.3986 39.5 4 681.4816_27.6 33625503.3 21674246.5 5599161.1 5950285.6 41547935.2 40921138.1 35262080.1 37489379.3 45598597.8 43637365.4 30351045.8 38978412.1 37911058.4 37181585 39159957.1 37100411.9 44115170.2 45078495.3 34919132.4 47396478.7 49980925.9 39580608.9 31486957.2 33044643.2 44418379.8 10149759.6 10920434.1 30941264.7 42825653.6 35188923.1 50202721.5 46200250.8 27702290.7 52372495.7 28389579.5 26562065.3 46257087.2 50950841.3 40239891 56328300.2 29357999.8 54505807.4 60990271 58048750.6 45714557.4 45229037.4 51188360.4 44165352.6 13396195.7 16598513.3 36855484.6 24103955.1 6438869.5 7382859.5 38452558.3 33355111.9 41524978 42983864.7 38309075.1 43175509.7 40085027.3 34979400.1 37416346.7 32247235.7 38691180.3 50108872.1 42009348 44429120.4 47136967.3 50358396.3 40849783.5 48104610 35279571.8 48417201.4 13162947.2 12618773.1 38378167.9 52656401.4 50495515.8 48766408 33447573.8 40875480.5 14325150.5 46938271.9 44649702.5 45005158 49013189.4 46652444.2 46475960.7 40932098.2 47786533.7 38902570.5 39882509.4 56963396.4 60703536.8 57819815.2 42133761.2 18425312.5 16101956.8 25803268.5 31774447.9 21046154.8 21613562.5 48618013.8 52578061 46293134.7 50539434.2 46879158.4 55696227.6 63817556 52568980.1 45618516.1 54880781.9 42439310.1 66813626 46016700.4 42422372 41170351 49956721 51714931.5 38539212.9 55139352.5 51465052.4 20153652.4 53693426.3 57716250.5 12012823.5 47461823.5 50512369.9 37921204.1 33949255.3 36071276.6 51670867.9 43445420.2 38798978 33086686.9 40794258.8 7592097.8 38463274.2 45448316.2 40576548.7 50572035.4 31595317.4 34713675.1 45798766.9 42024623.9 18298232.6 20718938.6 19997121.7 24993485 5858503.5 13215758.5 31856094.7 32794151.7 14425815.3 30586048.4 34742223.8 33195915.9 29707844.6 42342283.4 39488492.7 29892521.4 37341340.9 39399761.6 34142028 30549372.2 46823425 50118730.9 32832583.2 38240397 43545348.1 32975536.8 37912382.3 8609547.2 6422376.9 36500103.7 45302306.8 38412247.7 51613525.7 44136339.6 35953015.4 41112117.9 47142489.9 49491769.8 42514299 40732341.1 49286943.5 40734988.1 49091633.9 49400194.4 40336523.8 41520456.6 42569222.3 44439119.9 50748901.5 44847383.9 19400948.6 9088513.6 39581920.4 24717663.7 10249658.5 12461993.3 42974777.9 39643413.9 35076492.6 43442243.4 40147369.7 38386411.7 37655518.1 33612427 38053095 41009902.2 31472579.7 38587414.7 38532779.5 45457231.9 52745278.7 51751028 47339930.5 39580104.3 44872655.1 43816491.6 10570976.6 9871471.6 34770930.6 32767926.2 38749817.8 34852482.9 43838471.3 41327832.7 56007459.2 42711915.9 57772593.5 52184901 7013151.2 49469214.1 26536681.1 34426197 33486696.4 51096326.6 41922916.3 49046465.2 30403995.3 11603535 13239332.4 19744430.7 33259209.6 681.4816_27.6 C07628;C15186 Dimethisterone;Dimethisterone anhydrous;5alpha17alpha-Pregn-2-en-20-yn-17-ol acetate;17alpha-Ethynyl-5alpha-androst-2-en 17beta-acetate 2M+H;2M+H Multiple NA;NA 681.4816 27.6 4;4 682.3562_284.6 300365.6 342030.7 0 0 79796.7 0 0 0 1451.2 0 0 0 0 0 0 26316.2 0 0 1315123 0 0 0 0 96.5 0 0 0 421938.9 0 4324.8 0 0 0 0 0 0 0 0 0 0 0 0 0 211803.4 0 0 82851.3 0 0 0 829296.9 1586116.9 1264411.5 465681.7 12993.2 223823 0 64130.2 0 0 113954.7 0 156509.1 0 0 30597.7 0 0 32154.6 88785.9 0 0 0 0 774431.6 616844.1 0 0 0 171884.2 0 255387.2 14816.2 371180.4 14799.3 14146.3 0 13214.7 0 0 0 0 0 192212.9 441322.9 45019.9 239996.2 0 0 1254610.7 1122026.8 0 0 170943.2 242054.1 101904.8 134897.7 331756 0 0 0 331676.3 0 0 201600.8 0 544627.1 0 0 0 0 0 0 1041684.7 0 15256.6 0 172808.3 0 0 0 0 0 0 0 0 0 0 261108.5 4141 0 0 26302.6 28500.6 0 0 0 0 1402183.8 0 0 0 0 2820.1 0 0 0 0 0 0 0 166019.2 135249.3 0 0 0 0 0 121861.7 61222.7 9115.1 0 0 649939.8 0 841823 753788.9 0 524061.2 0 0 0 0 0 329636.9 0 0 0 0 0 11833.4 180690.7 0 0 0 0 0 0 1251362.5 1812231.3 0 0 0 38656.6 0 0 222634.3 152792.5 82378.8 21692.1 175129.5 507052.4 0 275977.7 105986.9 0 21131.9 0 139850.2 20624.5 0 129787.6 721965.3 882274 0 0 0 181332.3 654467.7 18432.7 0 0 0 476954.5 0 0 147181.7 23878.3 0 18340.2 0 0 120795.7 256679.2 0 183567.8 0 682.3562_284.6 C10008;C14750;C14751;C14754;C17969;C18003 Lasiodine A;alpha-Zearalenol;trans-Zearalenol;beta-Zearalenol;beta-trans-Zearalenol;Zearalanone;(S)-Zearalanone;Minosaminomycin;Lividomycin B;3-Deoxyparomomycin I M+H-H2O;2M+ACN+H;2M+ACN+H;2M+ACN+H;M+ACN+Na;M+2ACN+H Multiple NA;InChIKey=FPQFYIAXQDXNOR-GWCUECQRNA-N;InChIKey=FPQFYIAXQDXNOR-BTMLKLFTNA-N;NA;NA;NA 682.3562 284.6 4;4;4;4;4;4 682.36_23.5 223296.8 0 0 0 1875388.8 1278590.9 1201181.9 1856498.3 1184278 712255.1 635194.7 1053356 1859269.4 1905457.8 1432883 968039.4 1178299.8 1223182 68334.4 1504543.9 989418.8 1249993.5 1461726.4 447460.2 2320887.4 0 0 434627.7 951607.6 1038633.6 1224930.8 1774977.6 1022163.1 1389343.1 1380971.8 350641.7 978898.8 660915.9 1075886.1 1465767.6 676466.6 735910.8 320200.6 855312.4 561499.3 264722.4 452443.9 693899.7 0 0 0 440212.1 0 5722357 809139.8 717045.9 769172.6 852881.2 918223.5 919515.8 963986.7 753435.4 923887.1 1098211.5 905473.7 740966.2 716562.7 876128 831091.4 721377.5 849592.2 669276.8 617971.5 913404.4 0 0 803044.7 624640.8 868299.2 737651.8 565315.7 966722.4 1011006.3 1133748.1 730639.1 930206.8 890288.6 1114764.5 885776.2 954103.1 998955.4 693228 1029997.1 1498579.7 799981.7 1215280.9 857578.1 0 0 370287.1 299633.5 0 0 914374.9 781374.6 947290.7 1224667.2 1017377.1 677577.7 870805.8 1046477.5 966086.9 1013747 965011.8 950678.2 981361.7 656479.1 789918.4 734830.7 1095108.8 1015597.4 736491.4 799751.2 0 2535503.8 838403.7 336544.3 873320 675283.5 806519.8 843771.1 1177630.8 1314963.1 760697.8 1027297.5 719764.3 799195.3 436332.5 772201.2 702239.9 972216.2 690391.7 751303.5 778458.3 674424.1 927207.7 0 0 5417170.3 349354 0 0 1061748.1 934878.5 1247377 995980.4 938057.6 991940.7 800805.1 817611 823423.6 856880.1 765238.4 916472.6 969704.3 872698.3 659432.5 687649.2 616295.5 946925.2 953930 994818.9 950932 5901122.2 0 883324.3 917436.8 959948.7 938287.5 1181650.6 1038919.6 815915.1 1313689.5 834383.6 824873.7 1073320.5 965810.2 1128357.9 895999.2 810181 639790.1 972697 1137810.5 868005.2 871681.1 944836.2 0 0 253874.7 0 0 0 565400.9 1384547.6 1662485.4 1292794.9 1157920.3 1550285.2 1525973.4 720069.7 881584.9 284900.3 1003972 1226888 839615.8 921072.6 648984.9 1279553.3 1443698.7 1355247.8 1443120.1 1027477.4 0 0 916889.9 1386832.3 644421.3 688377.1 1305235 1444565.1 2096835.4 757423.4 882642.7 1755562.4 0 1771437 1065778 1791963 1714813.9 1963746.4 1705140.6 1345902.5 1394073.5 0 0 0 616719.6 682.36_23.5 C10008;C14750;C14751;C14754;C18003 Lasiodine A;alpha-Zearalenol;trans-Zearalenol;beta-Zearalenol;beta-trans-Zearalenol;Zearalanone;(S)-Zearalanone;Lividomycin B;3-Deoxyparomomycin I M+H-H2O;2M+ACN+H;2M+ACN+H;2M+ACN+H;M+2ACN+H Multiple NA;InChIKey=FPQFYIAXQDXNOR-GWCUECQRNA-N;InChIKey=FPQFYIAXQDXNOR-BTMLKLFTNA-N;NA;NA 682.36 23.5 4;4;4;4;4 682.4739_26.6 12467780.4 15899936.6 0 0 6639230.6 6242368.7 6047105.7 18361988.2 8985557.6 7489423.4 8644449.8 9612385.2 8579533.8 4945731.5 5780547.7 5170105.8 8218859.1 6069191.5 9768504.8 9999818.3 17642730.9 13450796.5 9236531.6 9608889.8 8611053.9 0 0 0 4094404.2 9213371.2 8668741.6 6269257.1 4819990.9 9336361.9 4760895.1 10160743.2 8719591 8726679.8 6411872.9 9022052.4 10447049.6 9233044.8 7729850.3 9301257.3 10282786.6 9265793.7 7299898.1 8348239.5 0 0 6462887.9 13466425.7 0 0 10379430.4 4177401.2 7682613.7 6948882 8581657.3 7069050.3 12244638.1 8762878.1 6274338.6 7760243.2 9206902.6 10215206.4 5638015.3 8710213.7 5062139.3 7583613.4 7064502.5 9646873.3 7477949 11317809.4 0 0 17089498.1 0 13135867.7 11608861.5 7099076.7 9712544.3 6540605.6 15067774.4 6107167.4 4472973.2 6167908.4 7264462.9 10551250.6 9376394.1 10065788.6 5763777.3 7524582.1 10597209.5 4492948.2 9974431.4 4996583.5 0 5940261 15618517.4 13199735.6 0 0 0 13403957.9 9104790.8 10559784.1 9923074.8 10137731 11405978.8 0 6982533.8 10194642.2 6141650.5 14028763.4 8221946.9 8928648.1 6786705 8515339.3 9978675.3 6857730.9 10772202 9173465.1 0 17932534.6 0 0 6628336.7 7823390.7 15427455 8407209.9 8347696.5 5236458 9181335.1 9284067.7 11290416.3 7696317.4 0 8386390.5 7862141.5 5794794.7 7833777.7 4607966.5 7533869.4 7649990.7 7404903 0 0 0 7248015.2 0 0 5515940.1 12060099 4248787 11832270.5 5720640.9 9772185.6 4082865.5 10052533.4 6815974 8258543 10523792.3 15279061 9278375 7035572.4 7618839.3 6953437.9 7340491.7 10851821.3 8796451.1 10643033.8 10156093 0 0 7065046.6 16305642.6 7023462.2 12297419.1 11201406.1 11354948.4 6474724 5581116.8 11546631.2 14206360.2 6110740.8 14207954.8 12298851.1 5126099 4884530.2 7879780.5 7189001.6 9835297.5 11211883 5917551.6 6689746.6 0 7773834.9 15021713.9 9170146.6 0 0 10832405.3 4366023.7 13489827.4 6540662.4 12918156.8 9503715.4 8026988.3 10365462.7 17715566 7831334.2 12517484.5 15099746.9 14834167.3 10432780.6 7548807.8 10074423.9 6551206.2 8668969.3 13578977.1 6357893 0 0 10807427.5 6215787.6 6862450.6 11340111.3 5139987.7 8626181 11515986.5 8670552.5 11152458.3 6540357.1 0 8258973.1 3485024.8 13011316.1 8981758.7 9848514.7 5566249 4638554.4 11441794.1 0 0 7834844.2 8851202.3 682.4739_26.6 - - - - - 682.4739 26.6 4 682.4931_44.3 7317666 12090123.3 9754406 10836697.1 16468072.2 16316077.7 14298546.2 8554217.3 15823851.3 15787451.2 10981570.2 11465166.9 12167518.5 15306839.1 17703663 17039419.4 13040911.1 20159306.9 11252673.6 16032577.2 10058272.6 11438532 10585129.3 10458661 18196413.1 10351235.4 10072199.6 17366324.4 17751824.3 14427330.3 18290271.8 19743810.4 12615364 19692427.7 18017560.4 6908344.9 16355924.8 15450015.4 16393046.7 17487206.9 9095423.4 18774170.8 21157149.2 22561671.4 16200453.9 15594723.2 23041236.9 17153082.6 9418451.8 9371455.5 19590637.6 21461560.9 10589376.3 11830389.6 11019482.8 16201727.7 15440015.7 15382465.1 14832614 14224066.3 13438737 13787108.5 18203954.7 11982201.7 14426192.4 17053862 18671991.3 14178669.1 18156505.3 20090165.2 16348440.8 17775361.4 13066524.5 14124756.5 9134825.2 9953344 4051735.2 20226055.9 13606367.9 18101960.4 14453791.3 14667674.1 7868210.9 10668864.2 18753653.4 16202310.3 18986825.5 16446899.4 13967658.6 20127427.5 18524898.9 13373693.7 19029029.5 14884969.7 23690997.3 19666661.5 16368478.6 8990032.7 9218435.5 10531318.5 11468763 10840153.6 11034209.5 19885633 12928144.7 13066215 15679279.6 17395679.6 18841727.3 19380378.3 19952189.9 19656166.2 17860897.1 19697580.4 21710884 13390794 15268259.7 15675414.8 16216660.2 9991335.8 15773326.8 18540874 20108926.9 12535816.8 12249340.2 27281886.3 7201987 12623297.5 17329501.1 8884743.2 12796391.8 12116410.5 21779656.9 16957195.2 13595046.7 9220869.6 16568057.6 6291208.7 14443791.8 18150515.4 17339051.2 17410076.3 14891231 13536243.7 18183147 16384533.9 12173430.1 13404901.7 17719256.3 24697817 19611074.1 13799940.5 18804220.4 7822076.4 9862838.9 10878369.2 16397675.5 10316412.4 17520828.6 13054067.8 13272087.7 12960955.6 11305801.5 7751512.4 11243502.1 25569785.4 17620054.1 13807832.3 15653912.7 11264603.7 15569935 10515081 10075400.2 14836279 10846118 13821255.9 8518466.8 14494808.4 8204706.8 15448718.8 9993978.9 16575483.5 19582973.1 13259800.7 10542008.8 14855197.7 7793148.7 9945574.9 17203408.8 17641344 12550926.5 15247512.1 10041848.5 10108094.6 17874223.5 15349654.9 16451098.9 17097840.4 13954829.4 15181024.3 12318741.3 12967039.3 13774300 17866157.7 7423055.4 17916061.6 11893775.2 10939656.7 12649492.3 15006515.7 7124307.3 14031006.2 14297785.6 7785711.2 7466229.2 15168589 18990298 15443745.9 20687773.7 14083987.8 11499790.9 18469579.9 13976386.7 13558935.1 9700640.4 14095593.7 15148105.4 8846290.9 21508153.1 15239139.1 14483851.2 14724806.5 20669935.2 22340115.1 13335705.2 20043773.9 7479186.8 7269095.7 12588043.9 15741759.6 16980483.2 20383837.4 9895903.8 11255062.6 12099172.2 17385659.7 11974633.3 682.4931_44.3 - - - - - 682.4931 44.3 4 682.5896_55.6 7075681.8 11524049.1 4259772.6 22935019.9 7584215.8 11996122.1 7921410.8 10222717.7 8937955 9253071 10077862.6 9300082.6 11293619.5 9904518.1 8709675.4 10518641.4 9377410.7 8323931.1 7213923.8 7754492.4 7766763.2 8226159.2 7982675.8 5689975.9 8363585.5 4939127.4 9930462 21207870.4 8269221.4 7154978.2 8874839.3 10823438.8 9746789.6 9781101.3 8004049.2 10459012.1 6494425.2 9339304.4 9009648 9466859.5 8900225.9 9432661.6 9204861.1 8159103.8 8172797.4 8431646.4 12898466.2 9500003.2 4648409.4 23315040 14895767.7 4811150.1 12807808.6 11224968.3 9738588.6 7769671.9 8752503.2 8074958.4 9563195.8 8271415.9 8952781 10848868 7437447.8 8728334.3 8943194.9 7409926.8 7600828.4 11661008.9 10789031.5 7864972.9 10738893.3 9166040 7434363.6 8744831.5 21082182.6 21067911.1 11700052.7 9219112.8 8522900.3 8725172.4 4873961.6 8659116 8431325.6 8369742.3 8883909.9 8458607.2 8447778.5 6938595.1 6851184.2 9442991.6 8600748.1 7919323.1 8638073 7538982.9 17506702.1 6789372.3 8395573.3 17546840.3 19707500.7 4529435.6 18250146 19738977.5 11509290.9 9516924.4 11916216.6 7200975.9 7985328.2 8482284.1 12324286.3 7094186.5 6916194.3 9290018.8 7362620.6 6491133.9 5462401.2 8312051.3 6827748.4 7111533.8 8722051.4 6333127.2 8710748.2 9593475.5 6975164.3 13139697.6 9992711.6 11565578.5 8348008.2 7191001.7 4703020.3 11080584.5 6992950.6 5585877.1 7541420.1 11025707.3 7298284.8 8268381.9 8599105.8 0 7781436.8 7518186.1 7277118.6 7746443.1 11354426 8575814.9 14187253.4 9438364.7 17190039.3 10523803 19832624.3 11057817 5194604.3 3758070.2 6797413.2 6228736.1 5022365.7 10636279.9 8342261.1 8072572.8 6159685.6 10280155.3 10310258.2 9169846.3 10717674.7 12286213.7 17269665.3 11970838 8711316.8 8671530.4 3976332.7 10015555.7 10123249.1 6891608.7 8799627.5 8744331.4 3137927.8 23830985.3 8064846.8 10383080.2 13276218.3 11171157.4 5972089.3 8225168.3 8795821.5 10014752.9 10319011.4 11000633.8 9216538.4 8628211.6 10765232.9 9358039.5 8800233.2 9289554.1 9445854.2 9300936.1 8594717.1 8946193.4 7721776 15311413.6 20710414.7 21614349 7864151.7 13466726 9048294.6 10667489.4 8980771.5 10092801.4 8182028.8 11417334.3 8080757.1 8101176.7 10413967.2 8365763 11282538.8 9199396.8 9011966.7 12122541.9 7971943.5 9086615.3 7700719.2 11641619.3 9293636.6 9485781.4 6193876 28019889.6 7468218.6 10115948.5 5831245.4 8774178.3 7004398 8886871 10133541.2 6701890.3 8871668.8 8507447.2 0 7403769.4 8165865.6 9085277.8 8604446.7 8107887.9 7487999.3 9349521.3 7440803.7 0 13938131.5 4616384.9 10228852.5 682.5896_55.6 - - - - - 682.5896 55.6 4 682.8034_64 2155678 1292573.2 1878475.5 2861340.1 2504314.7 2329166.4 1918164.8 1881108.7 2476770.8 4026398.2 2357953.1 1757046.2 1787809.9 3814761.2 904502.1 2293908.4 5756387.6 1722421.8 3473342.3 2710414.5 2668971.9 1671868.2 1182439 3850907.9 3487030.7 8884136.7 710219.2 6669261.5 1587570.2 2373784 3488862.4 2721659.2 2190848.1 6063839.1 3270606 372114.3 5195759.8 1658505.8 3237265.9 2536044.6 1529324.8 1574965.3 800121.6 1023354.2 1307174.3 974679.4 2055424.3 1237742.7 1083729.2 421154.3 3583160.1 0 3321330.8 5992625.6 1879756.6 6313863.7 1476210 2083581.6 1441448.5 1574249.1 2062897.9 2024635.3 1814183.5 2041585 1945189.1 2735861.3 1567742.7 1747902.8 1963629 1656038.4 7377327.2 1291268.4 1835218.3 2152009.7 1209408.8 3159242.3 2752409.2 1368710.8 1670670.2 1905197.1 2129636.5 1822717.1 2203030.3 2187360.5 1453206.2 1488409.8 12151558.4 2215689 2551956.4 1559228.5 1523436.1 2015795.6 4872562.5 2139890.9 2212354.2 1934000.8 2672298.9 2734517.1 1288934 1165360.6 5640909 1183044.6 3608520.1 2177001.9 5242148.8 2899223.5 2023543.3 9865320.1 2063828.7 1895852.9 1090652.6 2631156.4 1619534.5 2185001.5 2451063.2 2308172.9 1489119.3 3173397.8 3045706 2325083.4 2242708.4 2569492.2 1747766.4 2091814 1991773.3 1038396.3 2464503.7 1722122.5 1653119.6 2059873.2 1708713.6 1606072.6 1915302.6 1232697.5 1389037 2142013.2 2058806.3 0 1817139.9 1457545.2 1411315.9 2488519.3 1924522.3 1462916.6 1777446.8 1584142.8 10165362.8 3037009.5 4309462.6 1036381.3 6425832.6 3314308.2 7903825.9 5015578.9 1487889.6 2030417.7 1090950.2 2545374.6 1672382.6 1909661 2118362.9 1980762.6 2148260 1704649.2 1724629.9 2285551 1993289.4 1875382.5 2220524.1 1058655.5 1618216.9 1654739 1953011.1 1225164.7 4519911.1 1558032 7382847.2 1554437.3 1095742.4 3230531.4 1994264.6 1821246.5 1150798.5 7717005.2 957022.5 3014209.7 1609161.6 4427157.1 1420631.9 1703083.1 1225369.7 1479658.2 1951663.1 1261809 1567765.6 1157137.7 7715413.6 0 0 1874770.3 7343957.6 8122003.1 1925031.4 1625622.9 2901523.3 1576163 1598185.7 1800446.5 2132007.4 2545363.6 2030205.6 1691582.6 4039126.9 1664524.2 1835632.6 1820845 3113778.3 1792195.8 3332993 1907516.5 1623124.3 1526477.6 5834265.1 2282147.9 1975829.6 1674287.8 1827428.4 2397503.9 1640774.9 1754194.3 2521620.6 1558002.1 5265767.4 1796116.9 0 2137265.4 2229519.1 1741989.4 2432357.1 1782987.3 2019277.6 1843496.9 1939015.4 1580792.5 1411906.9 3963845.4 12150559.2 682.8034_64 C00992 Aquacob(III)alamin;Aquacobalamin M+H+NH4 Unique InChIKey=YOZNUFWCRFCGIH-UVKKECPRSA-L 682.8034 64 4 682.9223_60.7 3072852.7 0 0 10655295.4 4805085 4837397.5 4470103.4 4596901.7 4766478.1 3783916.4 4964357.2 3569710.5 5404805.3 4886985.6 4397138.4 4902806.1 4260065.7 3611084.5 4123239.7 4306359.3 4061466.1 4552868.3 4339300.3 5140186.3 5828227 0 0 0 5318476.2 6210699.7 4438751.1 4458404 4840453.4 4277527.7 4969896.8 5027097.3 5015351.5 4725832.2 3417842.8 4395040 5097564.7 4758834.6 4706134.5 5096770 3586852.6 5475712.7 4744026.6 3602857.6 0 0 0 0 0 0 4489829 6391854.8 5526166.6 4602521.1 5812072.8 5296115.9 6926335.9 5305323.1 4224963.9 4807242.7 5695282.6 7321980.1 4426284.9 4728946 5109622 4705402.2 3542888.1 4419824.2 3606240.3 6403033.9 3223767.4 0 5623258.2 6006863 3801227.4 3957820.8 3437751.1 5090993.2 7173512.5 3946161.1 5332699.1 4261196.3 4229099.3 4415045.4 5714700.4 2780974.1 5859486.3 4002551.6 0 5643327.1 3793683 5464666.3 3098917.3 0 0 0 0 0 0 5174032.9 4858461.4 4028367.8 4187043.4 4162421.6 6384414.8 7063685.3 5492703.8 4942740.4 4882645.6 4194929.2 5385896.2 4630008.1 5392695.7 4382132.9 2425401.1 5160374.1 4113787.2 6072420 4693412.8 1646121 4939726 5179672.3 6996920.5 5366767.8 4286622.8 4964083.2 4659738 2977254.3 5164546.1 4822063.6 3964908.6 4941728.1 5566287 0 5053004.8 5157936.3 5893748.5 4847314 4046013.9 3689218 4392051.9 6802476 2097750.6 0 0 0 0 0 3866296.2 4920144.9 8170619.2 4909436.5 4327822.8 4377866.6 5298010 5077368.5 4839162.3 5352486.2 6650858.4 4457399.6 5843332.8 5255768.4 4701118.1 4234566.9 5480634.3 5503469.1 4766578.8 4421638.1 4810818.4 4914646.8 0 5239270.9 4729095.8 4355243.2 3101286.7 6345466.2 5394374.6 3996777.6 3253210.8 5244400.5 0 2965780.9 4671878.4 3428190.1 4489907.3 4316960.8 3394744.8 3287417.2 0 1338951.9 4314438.4 4042939.4 5506346.9 0 0 0 0 0 4780177 5560638.7 4824111.4 4820872.1 4840424.8 6870049.8 4032681.1 6166695.4 4860562.6 6239587.8 0 6044336.2 5155186.2 6988689.5 4428294.8 3498573.1 3314869.8 5574276.2 3933512 3295621.2 0 2937765.3 5619288.3 3910588.9 5880994.6 3811693.7 3700262.9 4269769.9 3794667.2 0 4103698.2 3557390.9 0 3674029.8 2844797.2 4445907.1 4322140 5957322.1 5930676 5745035 3262974.8 0 0 0 4395554.3 682.9223_60.7 - - - - - 682.9223 60.7 4 683.3672_24.1 4145023.8 409926.4 0 0 646571.9 920066.7 664234.6 956459.1 441642.6 629848.3 587663.9 596793 659969 1559584.7 622031.6 300477 311448 860294.3 0 770442.8 479201.1 315668.1 1020072.8 269218.2 1797127.9 0 0 0 0 489206.3 496355.5 452953.3 0 610062.6 0 1264691.4 317579.5 534670.1 927633.4 758097.6 0 419561.1 1169645.1 625642 1434009.4 714766.3 758352.1 361459.1 0 0 0 0 0 0 2146304.6 419272 220900.8 77718.7 225105.8 391306.3 317302.8 248568.7 0 0 404629.8 0 0 391794.9 886023.7 768041.9 1987349.6 0 697329.9 1280452.6 0 0 283102.8 966658.2 821125.9 793357.2 0 252016.9 0 1323020.9 200248 1697036.9 233818.7 0 781232.6 539696.9 11501.2 929660.2 684097.4 1752622 1085629.2 558439.6 1523337.6 0 0 0 0 0 0 452975.5 777968.4 2352853.5 621661.1 0 701701.5 436213.1 763413.9 0 1012968.4 1002810.9 0 709032.4 376544.5 978990.8 479592.7 441861 531765.7 451594.6 375082.8 0 454242.8 889233.7 0 601034.9 553075.5 660918.6 705011.8 0 971971.2 0 585483 895551.3 515661.7 0 263631.3 251497.5 0 579299 0 742107.5 0 3912134.6 0 0 0 0 0 0 694823.7 344536.8 0 907427.7 268448.2 572933.5 39201.5 1195994.6 1181641.6 762429 2587158.3 204221.8 758459.8 0 1651303.1 59954.5 436497 430344.7 605101.7 513226.4 262627.1 0 0 1117449.1 760040.9 802387.7 918413.4 769178.3 396364.6 0 2844458.9 382550.2 456475.8 2585209.6 726157.3 902280.7 654168 1098028.2 683925.6 741368.7 447241.5 908787.7 0 464958.4 0 0 0 0 0 0 527812.6 594290.4 1688657.3 665818.9 579408.2 886725.9 1637091.1 71527.2 818201.2 0 81823.9 683331.6 534588.9 219822.2 484004.4 902463.3 604356.2 914639.1 1252747.6 816393.3 0 0 306998.2 1625688.3 0 2046851.5 750831.8 250496.2 549423.8 420807.7 2999596.1 716595.5 0 821940.6 422165.2 856914.4 1173971.3 713364.3 2374389.9 833535.5 703646.9 0 0 0 407859.5 683.3672_24.1 C15678;C20548 Chalcomycin;Lolitriol M+H-H2O;M+ACN+Na Multiple NA;NA 683.3672 24.1 4;4 683.4897_27.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5487665.7 0 0 4546298.4 0 4561257 0 0 0 0 0 0 0 0 4585612.7 0 0 0 0 0 0 16623631.2 0 0 0 0 0 0 4603463.9 0 0 0 3363462.8 0 4546841.6 0 0 0 0 0 0 6675932.8 0 7278769.3 3450823.8 0 0 0 0 0 5426273.6 7762867.1 0 2999730.3 0 4598804.1 0 0 3357446 5809828.9 5992113.6 0 0 0 0 4467495.2 0 4772847.9 0 0 0 0 0 0 0 3810680.7 6411055.9 4461179 6323226.2 0 5919506.9 7010205 5617338.9 0 6372130.4 2383567.4 2962255 0 0 0 4819990.4 2210182.3 0 0 4633560 0 6271820.9 3070371.1 0 3363496.5 0 0 0 0 6054778.7 0 0 0 0 0 0 4444089.5 0 5260935.8 0 0 5179464.8 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 4406928.7 0 0 0 0 0 0 0 0 0 0 0 3340888.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3085795 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 683.4897_27.8 - - - - - 683.4897 27.8 4 683.5426_27.7 0 0 0 0 0 0 0 0 0 0 7643899.1 0 742746.7 0 0 3498296.2 2054914.9 0 0 3051353 674598.3 1190276.6 0 0 0 0 0 0 4691782 7963487.4 3866496.4 0 3462025.2 0 0 2426486.5 0 0 0 2198908.5 0 0 1190531.9 3335732.5 0 0 7184215.1 0 0 0 0 0 0 0 0 1874191.4 0 0 0 0 0 0 0 0 0 0 10591120.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2865532.4 0 1791374.4 0 0 0 2934516.1 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 2131010.6 0 0 0 0 0 0 0 885683.1 6137782.9 0 0 0 421456.2 0 0 0 0 0 0 0 3242559.6 0 0 0 0 0 0 6492673.5 3223513.4 0 0 0 0 0 0 0 6266371.1 0 0 0 0 3576993.3 0 0 0 0 4182811.5 0 0 0 909519.9 0 0 0 0 0 0 0 0 0 0 3845889.7 0 2399889.2 0 929201.5 0 3219627.8 0 0 1974859.9 1476917.4 0 0 0 0 0 2243709.5 2241202.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2196859.2 0 0 1415508.5 0 0 1673875.8 0 4053982.2 0 0 0 0 0 5150843.2 0 4096250.5 0 0 0 5216336.2 0 0 0 2158080 0 3429536 1033097.7 0 0 0 11852158.7 0 0 0 683.5426_27.7 C05809;C05813 3-Octaprenyl-4-hydroxybenzoate;4-Hydroxy-3-octaprenylbenzoate;2-Octaprenyl-6-methoxy-14-benzoquinone M+H;M+H Multiple NA;NA 683.5426 27.7 3;3 683.882_72.6 0 0 1108437.2 1109880.9 0 0 0 0 0 0 0 3363806.2 0 0 0 0 0 0 0 0 0 4909001.2 0 0 0 1215718.8 1222319.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 989715.8 924094.2 12320132.2 0 2814313 2729316.7 446179.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4890958.5 1464663 2683012.9 0 0 0 1048609 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1175627.8 796202.1 0 0 1159253.9 1065265.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1241720.1 0 0 0 0 0 0 0 0 0 0 0 0 5185473.1 0 0 0 0 0 0 0 0 0 2562349.7 2630755.5 13022302.3 0 1356930.2 273776.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1981083.5 516455.6 0 0 0 0 0 0 0 0 0 9547514.7 0 0 0 0 0 0 0 0 0 0 0 1487373.8 1163816.5 0 0 1007866.2 719843.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2646457.9 1116818.5 9929627.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 977915.3 804068 0 0 683.882_72.6 - - - - - 683.882 72.6 4 684.4964_56.6 1459687.1 6984433.8 6086356.2 7074992.4 2655025.6 3020781.1 2921760.7 1823757.2 3013550.1 3264754.3 4956694.5 2844577.7 2280166.9 2748805.3 1894280.1 2774440.6 2781394.4 3459416.4 3232632.4 2877148.9 3029803.7 3692316.5 2941684 2689029.3 3844832.3 6906603.4 7588581.4 6248348.3 3322587.2 6520489.1 3105525 3700675.1 3461254.4 2891157.4 3645971.5 2870954 3851000 3895520.3 3699805 2926935.9 1973670 3135834.8 3565136.3 2410298.7 2483190 3310402.5 4056289.5 2303700.2 6971261.1 7095244.5 6603429.1 7139654.4 8275807.1 8018587.8 3121404 3680855.3 2211462 2810734.1 2923782.4 2862353.9 3757538.5 3548006 3377974.7 2402626.6 3597397.2 3110008.6 4819499.8 2718066.1 2668437.2 3109074.8 2999756.7 4185945.3 2709704.9 2633607.9 8339691.9 6480615.7 2311202.9 3043338.2 3148722.7 2729285.7 3308641.8 2746381.2 3418321.8 2862805.7 2279835 2809799.6 2614095 2665543.3 2688470.5 4085616.5 3039135.8 2941371.8 4003192 3173806.1 3586131.6 2695910.1 4365141.1 6666340.7 5329397.2 7027914 6172088.9 6074827.3 6983549.4 3551052.7 3638147.2 2524904.8 2612862.3 2764215.8 3504290.2 3281820.6 3219477.7 3104931.1 3407835.4 2799307.6 3613935 2388513.3 2817769.2 3290525 3375807.5 2667337.1 3291935.8 6750131.6 3302091.2 5625215.8 2925611.1 3026798 6077016.6 2336144 2325918.3 2785779.5 2951466.5 3669434.6 2724042.3 3009256.1 3508889.5 3124727 4042825.4 0 2766114.5 2740893.1 2785369.8 2186534.4 2612759.2 3061237 3346187.1 3857285.8 7685527.4 9262892.4 8404147.4 6654488.1 9093711.4 3536509.5 4393599 2503697.8 3873570.7 3025571.6 3609686.3 3342201.6 3508687.4 3670833.6 3383965 4146635 5736122.3 2522967.1 4417870.3 3513414.7 2965625.4 2751871.8 3010455.3 2653572.1 2263129.6 2586836 3692441.8 7632944.8 4997888.4 1929456.3 2815007.8 2253147.5 2767673.2 4110401.5 3121724.3 2652627.7 2954831 2792729 2711443.6 2804478.2 2985496.2 2801493 2915102.3 3684413.3 0 2334416.1 2870654.3 3743292.1 3701178.8 3534036.3 8043315 8772887.9 5724045.9 8195646.7 6777667.5 7693144.2 2617888 4406472.4 2214517.4 2538550.2 3749233.5 2143616.3 2794557.5 0 2701287.9 0 5826501.5 2854591.2 3337088.4 2995618.5 2331395.5 2324672 3424467.3 2643741.2 3096859.3 3510837.5 5998341.6 7185518.7 3069309 2985038 3305269.7 3767365.5 3419796.7 3390477.9 2288816.3 4743071.6 0 2810513 0 2332708.2 2419541.7 2703478.6 0 3011519.3 2814454.7 3398725.5 2419972.5 5215776.2 6229494.6 6505515.7 2560831.3 684.4964_56.6 - - - - - 684.4964 56.6 4 684.5559_28.3 2300190.3 0 0 0 1788433.2 0 0 3546896.5 0 0 0 0 2961364.2 0 0 4053637.5 5060830.3 0 0 4675216.5 0 0 0 0 0 0 0 0 0 0 4897165.1 0 0 0 0 0 0 0 3260163.8 3855151.2 0 0 3307262.5 4826930.2 0 3415918 8677350.3 4774322.9 0 0 5964826.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3108246.9 0 0 0 0 0 0 0 0 1571613.8 0 0 0 0 2534059.5 0 3582478 0 3679584.2 0 3733642.7 0 0 0 0 4128473.5 2458130.9 7093449.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5053146.6 0 0 0 0 0 0 0 0 0 0 0 0 8096268.9 0 0 0 2827326.9 0 0 0 0 0 0 0 0 0 0 0 0 0 3348751.1 0 5355344.6 0 0 0 0 0 0 0 0 0 0 0 0 0 2193782 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7173311 6534007.7 0 0 2815975.5 0 0 0 0 0 4345901.6 0 0 0 4142599.1 4218103 0 2832804.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3672246.5 2017479.9 0 0 5748392.3 0 2090368.4 0 0 0 0 0 0 3348153.3 6348778.6 0 0 0 6012061.9 3899266.6 0 3860615.8 4341906.7 0 0 2930332.1 2565358.8 0 0 0 0 0 1977484.9 684.5559_28.3 - - - - - 684.5559 28.3 4 684.5841_55.3 10349723.3 13828828 9533569 16655543.8 14572482.4 14301521.4 14261359.6 15553346.5 14786910.8 13201640.9 18226955.7 12500420 13993980.5 13831095.5 15640173.6 14632609.6 14605803.8 14629274.3 14901005.1 15436138.2 13551267.2 13949328.9 14622619 19580826.7 15438689.1 12997095.8 10597540.9 13356018.1 15447697.4 14955901.5 13681516.7 15298292.4 14515078.4 14257930.2 13374717.9 12180902.4 11698703.8 15165319.3 14370298.1 14236491.3 14148561.9 16433090.7 15383934.8 13574441.8 11856887.3 16690140.5 14478412.8 14069313.3 10724075.4 15647150 12018580.5 15296918.8 16478212.5 14225271.4 13763001.3 14289775.5 13438787.9 11992542.7 14785111.5 13244468.8 15665797.4 14401763.1 13997440.9 11208448 14288422.6 15354363.5 14194030.4 12545713.7 16092086.7 12540955.5 14237305.5 13338349.2 12771583.8 14104196.5 15864132.6 15655306.8 14337502.8 14681451.6 13240590.6 20846626.7 12950868.5 15607977.6 13508294.5 13044125.4 19929665.9 13713836.8 13957713.1 13504005.9 13289355.4 10870257.3 15305250.1 15712471.6 15262623.5 15395251.8 13695642.5 12271142.6 14081118.3 15590996.6 13230018.6 14575760.9 13475828.6 17363620.7 13778728.5 15468568.9 14209666.9 12883876.5 14935589.4 13129809.8 15424690 14192279.2 15422773.9 14280163.9 15777862.5 12353260 15517218.2 13928398.3 14444954.5 15123675.7 14285191.5 16779208.9 12429679.7 15542517.3 14061556.6 16190915 15546880.8 12649559.9 16338042.3 11301780.7 14252159.2 12789795.4 12182564.8 13296759.9 16976147.2 14127676.3 13886294.8 14056632.6 16399051.3 0 15135926.4 11629791.6 13184191.6 14076283.8 13125929.2 13627103.1 11891931.3 15535063.1 15848686.1 12280935.3 19793912.7 15807419.4 13456686.9 8390446.6 14315544.8 12327353.8 9551612.5 15104763.5 14170440.2 12364459.7 11302778.1 15237734.7 13232620.8 16228695 14804610.7 15855245 14449158.5 12871759.6 17441280.9 16102052.7 15949141.3 13659383.5 13672799.1 13510449.4 15550589.9 16316679.6 10797184.2 14929234.7 13887921.4 14638198.4 15828468.9 14442150.8 14022962.6 14169608 14592400.9 13481394.4 16958776.3 14066321.8 11989747.1 14705745.8 14601854.7 13349422.7 16686142.9 14426325.6 12685253.9 15142488.1 15559885.7 13775469.8 16881108.3 15495986.6 12075226.9 14093948.1 13825709.2 13548401.7 14593734.9 14782551.6 14048678.6 14497285.3 13734843.5 14314032.7 13462730.8 15593462.2 15017855.4 16812674.4 13532400.4 14120756.1 17222100.3 14314807.1 14116881.2 13867934.8 13423292 14355864.2 14893635.3 14109304.9 14722029.2 14189064.2 14481122.5 14398756.1 18194066.7 14489725.9 13155619.1 13582375 14754526.9 12411076.5 13278736.9 14202902.1 0 13767614.9 13765718.8 17562502.2 24235978.4 13312534.2 13723009.2 14434642.5 13123738.1 12939356.6 14889227.4 11366490.4 12953344.8 684.5841_55.3 - - - - - 684.5841 55.3 4 684.6923_58.3 0 0 364443 728859 1853629.7 105644.3 1446312 0 0 0 2054657.6 3117091.8 34480.8 0 1880661.4 1088703.4 0 0 0 0 0 610261.7 1620466.3 1931941.9 474860.7 0 0 1302413 1404038.1 0 4007661.2 3871965.9 875588.4 123092.3 0 0 0 0 1352568.1 2174540.3 0 0 4055114.4 0 0 1930534.1 0 0 0 0 0 0 4540713 4075336.4 0 3003935.1 0 0 1287579.2 0 0 0 2457261.5 0 1448335.6 1048862.3 163507.7 1410724.6 462823.2 0 0 0 402029.1 0 0 1239525.7 2356666.6 0 4256831.1 0 0 1023166.5 164997 1067657.2 945466.1 1471984.8 0 1433853 3986887.8 812457.4 1598464.8 0 1564164.5 1153201.9 1150213 417798.9 316977.8 0 0 0 0 0 1622157.7 1386851.2 0 1377033.8 743930.4 0 1841963.2 0 2906842.6 1141151.8 1002384.3 1696185.8 0 1722125.3 272594.3 786723.5 0 485660.7 1910490 1233338 0 0 2224946 593764.6 1870506.6 705091.2 858668.7 4727329.7 1642769.6 0 0 782545.8 905343.9 1339078.7 1554209 0 1182584.3 1235742.4 2472550.6 4474132.2 0 351930 0 2723296.5 1320809.4 0 6479031.5 0 0 0 0 1372753.7 0 0 4839639.5 0 0 1018549.2 0 0 0 0 1762341.9 1157732.7 685575.7 801281.9 1859907.1 1482873.6 1088087.2 1731683.2 0 0 6009048.1 0 0 1551836.5 0 0 0 0 1155674.5 0 1661657.5 0 1159945.4 862917.6 1267795.6 0 0 0 0 446058 861355.2 0 0 0 0 0 0 0 0 1271652.3 1223215.4 1559213.5 1694683.7 738993.1 0 0 1405100.3 1186767.5 0 0 0 612244.6 0 0 0 823358.4 3150535.3 331590.3 2169221.8 0 3857435 276800.2 641328.7 1091981.3 0 4636825.6 0 0 692321.6 2241292.3 0 4055765.6 0 0 716714.9 0 973617 0 3325965.3 0 0 0 2007638.3 684.6923_58.3 - - - - - 684.6923 58.3 4 684.9492_61.4 4622849.7 0 0 0 0 4715134.6 0 0 3688001.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6712488.1 4228103.1 0 0 0 0 0 0 2819291.1 0 0 4572743.3 7164830.4 3854934.5 5228914.2 0 0 0 0 0 0 0 0 0 0 0 3521904.7 4900007.4 0 7093001.7 5496657.7 0 5433698.7 4796511.1 0 0 0 4776744.9 0 0 6918030.8 7048269.8 6384961.1 0 3106769.7 4133684.5 0 0 3248899.5 0 4338482.5 5022187.5 6770093.3 0 4231141.8 0 0 0 4396055.4 0 6361619.4 0 0 0 0 5518356.3 2525877.3 0 0 0 0 0 0 0 0 0 5944975.7 0 3457454.7 0 6640115.1 4572759.5 0 0 3581733.6 0 0 0 4632904.9 0 0 3299806.8 0 0 4422865 0 7639671.2 5448813.1 0 0 0 0 0 0 5252799.3 0 4704225.9 0 0 0 0 0 0 3846359.7 0 0 0 3815294.5 0 0 0 0 0 0 0 0 0 0 2689682 0 0 6836566.4 0 5944208 0 3109641 4895566.2 0 0 0 0 0 0 0 0 0 0 0 5907762 0 0 0 4683378.7 5567561.1 0 0 0 0 0 0 0 5911594.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4983192.1 0 0 0 0 5219706.2 0 0 0 3301551.9 6061757.8 0 0 0 0 0 0 0 0 0 0 0 0 3504659.7 0 0 4859369 0 0 0 3961902.8 0 5927497.3 0 0 0 0 2669770 684.9492_61.4 C18968 Carbophenothion 2M+H Unique NA 684.9492 61.4 4 684.9842_64.7 6262884.2 9104039.9 2659790.5 0 5537978.9 0 0 0 0 3979633.6 0 3379926.6 4366408.5 0 0 0 0 0 0 2503455.8 2947518.2 0 6197027.9 0 0 0 0 3013933.4 0 0 0 0 0 2728629.1 2746625.3 0 0 0 0 0 0 0 0 5137884.3 4104369.4 0 6924150.7 7164951.4 2479930.2 0 1746826.8 2027048.8 2592478.9 0 0 0 5352373.5 0 0 3838010.2 0 0 4523867.7 0 0 0 0 4383383.8 0 0 0 3219394.1 4678406.5 0 0 0 0 6492446.5 0 0 7667677.7 3721816.6 1460150.6 0 4530392 3376215.3 6080022.8 5087577.6 0 3113576.8 2279867.5 5742555.2 1740684.7 0 903215.7 0 5111153.9 0 0 0 962102.5 0 0 0 0 0 0 4676046 0 0 0 2657348.9 0 0 0 2083902.5 0 4070828.3 3457688.4 0 3689393.8 0 0 0 0 0 0 4931993.7 3241513.8 3611645.6 2644316.8 3704056.3 0 0 0 0 0 0 0 10021154.6 6374375.8 0 3198865.6 4047680.2 4628258.7 4681059.6 0 0 1943144.7 1934278.4 2905002.2 1697675.6 5075583.1 3951590.5 0 0 2814556.3 3237702.1 3970576.6 0 6080283.7 0 1638485.4 2243819.6 0 0 0 3029157 0 0 4068603.9 0 3377247.7 0 0 0 7492722.8 0 0 2909192.3 0 0 0 0 0 0 0 0 0 0 0 4153557.7 6700194 0 0 7515603.6 0 0 0 1536779.1 8902317.1 0 0 3315581.8 0 0 0 2699252 0 0 0 0 4512006.3 0 0 0 0 0 4051363.7 0 2044213.3 4898149.2 2897063.7 0 0 2772187.3 0 0 2589589.8 0 0 3412779.1 0 3353786.9 0 0 3984793.5 5176209.6 8680104.7 0 0 0 5423338.5 3906227.9 0 0 4908168.2 684.9842_64.7 - - - - - 684.9842 64.7 4 685.1171_61.2 3932945.8 5485031 1308330.9 1590362.2 8069192.7 12482315 13850091 9495974.9 9996982.2 7545563 14637980.3 9388802.9 8375704.5 13925884.2 12030740.4 11815262.2 11218511.9 10598296.3 8664201.2 7585903.2 7050772.9 14428962.8 12733997.1 15569267.8 9605140.5 1627623.4 1189417.8 8734001.9 11782025 14839158.4 9201366.4 11515166.5 6974864.3 9357707.5 11563234.2 11980339.6 9594064.3 10584451.5 9053805.8 8533055.4 6662446.4 12956196.9 9175344.3 8998428.4 6186666.1 12823526.8 4436779.3 4548235.6 1942249.2 1166375.8 0 0 2303519.2 2761034.9 8552629.3 10522692.5 10085864.2 9121573.1 19120631.3 10954662.7 9575902.1 15715960.5 12089594.4 11863769.6 15588470.4 11348940.4 11339270.3 10856324.8 8974260.1 8028609 10875003.7 6087703.7 6789185.9 8870567 2688196.6 2041531 10861750.2 12560762.6 7245423.6 7692819.3 7335832.2 13783280.1 10678880.7 9801975 14550396.1 8051167.7 6355554.2 10717267.7 6773923.7 8074054.4 14331202.7 7177041.9 3433561.7 14288848.2 9028050.4 10685375.6 5126355.6 1671320.1 1826283.4 0 0 970803.8 1313956.7 15325150.7 8265717.8 10398540.8 9166098.8 5161565.6 11790580 12687419.6 14734490.4 10996630.6 8988245 9697212.1 9915739.6 6418026.8 7264137.9 9384425.4 9318537 6901748.7 10640701 10529701.6 8708106.7 1114048.5 8053432.8 6714952.9 19552209.9 9055790.2 10204100.3 9142360.3 11144994.9 5472895 7939359.4 7646246.8 6297070.6 12441786.3 10704348 0 10739969.1 9159450 9557781.1 6186073.7 7125352.8 8790726.9 8383070.8 18139298.9 2442964.5 2421655.1 0 0 2812772.7 0 13822450.8 9281230.2 22837623.4 15400844.6 7261609.6 9519088 3870626.6 9463582.7 8334347.1 7087420.4 10871052.4 6899642.4 11720221.7 10457278.1 7601709.3 4498025.5 13468012.2 14347326.7 10732840.8 11267444.1 10086615.7 2084586.3 0 10140803.7 8581099.3 10418545.3 8371931.7 10161220 9179695.8 8014760.7 9835746.1 8350583 7487207.5 7225007.3 11979739.8 5661357 10428988 6262340.4 6228557.5 7883124.7 4113798.6 5326841.9 10230420.2 11508638.1 2096734.3 1864433.5 0 0 2037187.2 2101732.2 8585950 19459287.4 13093268.8 12065654.1 17181060.9 14049071.8 10392270.3 7644475 8508151.7 14036715.9 7839714.8 11221205.1 9694101.3 15113602.1 9548385.6 10229064 6041454.7 8590694.1 7037164.8 9317284.5 2198340.9 2451452.5 8162433.9 8027509.4 15113213.3 11205621.5 8945432.2 6946866.8 7829493.3 3778838.5 7127476.9 7521716.7 0 5907283.1 7399786 10068440.2 9025219.6 7572665.9 9394734.3 10342119.3 6917233.8 1264267.2 0 0 5966003.1 685.1171_61.2 C01608 Piroxicam 2M+Na Unique InChIKey=QYSPLQLAKJAUJT-UHFFFAOYSA-N 685.1171 61.2 4 685.3766_67 0 1667389 367139.5 560365.3 0 2902891 0 0 4542341.6 1810872.5 3823665.2 0 0 0 0 6893777.2 2694955.5 13001113.1 0 2650635.5 0 4027405.2 7021449.5 3036419.1 4352687.4 349700.6 4443007 0 1821760.2 3117717.7 2898702.9 2437155.9 2238228 3469235 3950785.9 818690 4227042 10945885.8 0 4270296.7 0 0 2930061.2 0 0 1066218.2 3442613 3138262.8 672953.1 1838368.1 0 0 0 0 0 1276081.9 2181387.3 0 0 4630453.7 0 4231528.1 0 0 5023386.7 0 10599085.2 0 2360729.9 8176259.7 1489507.3 2060475.4 0 1913712.5 0 570771.9 0 0 0 1211454.9 3313408.4 2673128.2 3792236.8 0 0 2675717.5 2963807.1 0 0 0 0 5591037.5 0 2347421.3 0 5834522.6 3259694.5 0 0 3930057.3 0 3203076 2252333.4 1775939.7 0 0 0 0 8505930 2686994.6 0 0 0 0 0 0 1527440.2 4152581.4 0 0 0 2008265.9 0 579553.7 0 11987178.7 2495620.2 0 3038928.1 0 1819128.1 0 0 3083705.1 0 8691522.3 0 0 0 2971679.5 2707611.9 0 709043 0 3326034 0 4302116.7 3560139.2 0 1390661.4 3677034.3 3244235.4 0 0 3313880.4 0 0 6244577.5 0 2956283.2 2528382.6 0 3213506.7 2427886.1 1225223.9 3722192.8 1974881.9 2301326.1 3592355 0 0 3026025.6 0 1233268.8 3468414.8 0 2871905.8 0 5443513 2086348.3 2499844.2 0 0 2414613.5 2230839.1 2507546.8 0 0 0 2197937.7 0 0 0 3580543.8 0 0 2121050.7 8594978.5 16748685 1259243.3 860199.6 5788075.1 0 4676691.4 0 0 4007554.1 0 0 0 12549841 0 2813517.9 2678108.3 0 0 0 0 0 0 0 0 0 743413.8 0 0 0 0 0 3797066.9 0 0 0 0 0 3551677.6 0 0 2902344.8 0 0 2525598.9 0 800617.7 864514.7 5000801.5 0 685.3766_67 C09156;C09220 Epivoacorine;Mahanimbine;()-311-Dihydro-35-dimethyl-3-(4-methyl-3-pentenyl)pyrano32-acarbazole M+H-2H2O;2M+Na Multiple NA;InChIKey=HTNVFUBCWIYPJN-UHFFFAOYNA-N 685.3766 67 4;4 685.4341_28.3 14148627.6 6871321.4 0 0 19014139 19747019.8 26035862.6 19764176.3 23357575.7 21896482.5 14790352.8 27588643.3 20153252.6 26501640.6 21060418.4 18397176.4 24680187.5 20720337.1 18061957.6 21351609.7 21361154 18711996.3 20265902.6 16449661.5 20737056.4 3052102.6 0 16395596.7 22742032.2 18333657.3 25176282.8 21487782.7 11554678.7 24921835.8 14141593.2 10726277.5 20650031.4 28322830.3 25043831.5 21475781.3 15248391.1 24937057 26075773 26164857 20759551.7 17911011.2 22050615.4 22454059.9 2629521.7 0 10530698.5 9185839.8 1643076.4 0 16996580.3 16444485.6 19970497.1 20953910.6 19636121.1 21364702.1 31370739.5 14958073.5 25810815.7 15402759.8 17500001.3 23135153.8 24484033.5 22680844.1 21972380.6 21953584.8 18724253.8 20751346.4 19367983.7 22266150.8 0 1336785.5 20675873.4 25700475.9 20846358.2 19645003.8 17140257.3 18546884.1 6337530.5 21725214.3 23510655.2 24324042.2 25683123.4 27482120.6 24427779.1 15980253.3 26564723.9 20378375 18585826 28316418.1 29013695.8 22881803 18289437.4 9353047.9 4734952.5 6599343.6 7995202.7 4287667.7 5367318.9 25968093.2 20591362.4 21552861 25147041.6 25059210.2 22822426.2 32339514.2 29804977.8 23061648.4 28005497 20826044.7 28916299.4 26876605.5 19434739.6 20656698.2 24017547.4 27846300.7 20106275.5 23746151.7 27422738 2970286.2 27694433.1 24650012.4 4508035.2 24424390.5 25044573.9 20343899 18320110.5 20243770.4 24562369.9 21694602 21960032.8 11887282.2 20298090.8 3893458.6 16520762.4 22024937.7 21367968.4 26170284.3 17658621.5 17822525.2 23877254.8 17925713.3 5233008.9 5546785.4 6443532 7478716.3 813118.6 767012.6 16730185.4 18547766.5 6171965.2 18238774.2 19384384.5 17437811.5 18622689.7 20288459.8 20334797.2 18718566.3 18586900.8 18679335.3 16784194.6 14553205.2 25045947.4 24799106.8 15393271.9 23425015.8 21262391 19147728.9 23807785.4 775779.6 802649.4 16293550.9 18314437.1 20388023.5 19205074.6 22954294.7 14148679.4 23292819.4 29536029.2 22447251.4 18202208.2 19837807.2 21981326.6 20894293.3 26413312.8 21435488.1 20842583.7 20233470.6 18685131.2 19924138.3 19034434.5 22130440.1 774064 625998.5 7606705 6304495.5 3237934.3 3555533.6 18907511 16563656.3 16718714.7 21881150.9 15565193.8 16269345.7 20248101.2 17649592.4 14980242.9 17654967.7 13105689.6 19846885.1 22172836.8 20520641.9 21242030.5 24844185 24974039.9 20686769.4 17848898.2 20352906.4 2389061.4 0 15505376.3 15305076.1 16072636.6 18152998.9 19646139.6 20685703.4 24763997 17198329.6 31723609.6 36415407.3 4432852.2 25358546.4 14644097.1 17311337.5 20468343 18913110.6 34366992.6 22536644.9 13473850.2 4976404.2 2381786.1 4288922.4 14154264.7 685.4341_28.3 - - - - - 685.4341 28.3 4 685.5562_28.6 0 0 0 10101150.5 0 0 0 1295536.3 0 0 15913775.5 0 2105241 0 0 976143.2 1561281.6 0 4095830.9 4065868.1 0 0 0 4411282.3 0 0 0 2396678.3 0 14510445 1417225.6 1304961.8 6130469.2 0 0 8543306.5 5614421.2 0 0 1114761.7 0 0 789974.4 2963062.6 0 671345.5 2361219.9 0 0 3705009.2 0 0 0 0 0 0 0 52305 0 0 0 2477229.5 0 0 0 0 0 11986624.3 0 0 2377898 0 0 0 2585589.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 61569.4 0 2226490.3 0 0 6213543.9 0 0 0 0 0 7922315.6 0 0 0 0 0 0 0 0 0 0 0 0 0 3667504.3 10611155.2 5050123.3 6611974.4 0 0 4514828.6 7050923.9 0 0 0 4549657.9 0 0 3671058.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1867544.2 0 0 0 0 0 0 0 8125982.9 0 0 0 0 0 0 0 0 1933298.2 0 5993438 0 0 252089.5 7215216 0 0 0 0 0 0 5026696.4 3657784.3 0 3627085.5 0 0 0 0 0 0 3263876.1 0 0 0 271158.1 0 0 0 7814316.5 0 0 0 0 0 0 0 0 0 0 0 0 0 205467.2 0 6765843.2 0 0 0 0 0 518330.4 0 0 2280883.1 834415.1 0 0 0 0 0 0 8175634.1 0 889190.7 0 0 0 4173526.2 0 0 335795.3 1789810.8 0 11362179.8 242240.4 0 9486749.3 0 0 0 2627685.5 0 685.5562_28.6 - - - - - 685.5562 28.6 4 686.1202_60.8 0 0 0 0 0 1336022.6 1755700.5 673822.3 357257.2 1041167.9 1779273.4 1768368.2 1122596.3 873075 1025130.8 1661124.4 4917893.9 424260.1 839891.2 1560981.4 0 1220564.5 1918034.3 1665478 0 0 0 4857628.6 515021.6 1775704 382974 1094729.1 961384 458122.4 1766670.9 1159815.2 995225.5 2513411.7 1296596.8 1077685.6 964249.9 640170.1 1123777.1 936011.3 0 1705738.1 0 0 0 0 0 0 0 0 929018.9 942150.1 1340300.9 782297 3059858.9 2024868.3 1062559.9 2967849.1 1540159.6 1511658.4 1122517.8 1334797 922031.2 1437990.7 1716164.1 967038.9 1208680.4 0 1016095 560127.4 0 0 1587530.8 857753.2 4829031 784392.2 333864.5 1757740.6 0 1370111.1 2004316.2 917352.2 0 1042018.4 482694.7 531792.1 2959491.5 241545.9 0 2352941.7 731548.5 982731.7 0 0 0 0 0 0 0 1460833.6 363170.3 1411003.5 762764.6 0 1131327.3 1177688 1958339.5 1855165.3 2020355.1 0 1129206 0 429379.7 0 754427.7 0 1511312.8 1016879 0 0 0 4266089.4 776725.8 636021.4 1139024.2 543100 1598653.3 0 0 525486.3 0 1440173.3 2419673.9 0 1861752.7 870786.1 1561750.2 0 737222 0 1007596.2 2184688.6 0 0 0 0 3273792.1 0 1348250.8 1048403.4 1736413.2 1017416.5 944620 6644451.4 0 1401200.3 0 1031510 0 893636.8 1181264.5 1041478.2 0 0 1246636.5 1404860.6 1248926.4 1150298 1079732.2 0 0 1394884.2 845862 1095920.1 0 0 0 1236400.4 1164988 2229427.2 0 0 2072449.6 0 1156745 0 0 1357494.7 0 0 786324.5 0 0 0 0 0 0 0 781204 3152474.6 2140169.2 1334868.3 2013403.2 1763775.2 1235058.2 0 382455.9 1206433.1 0 1435075.8 761885.3 1229948 71044.8 1675183.2 1221604 1244680.1 505706.1 414429.6 0 4951236.3 0 0 2050109.1 1800355.2 1557743.4 500980.3 0 0 0 910984.6 0 0 416399.5 1468996.9 0 1204942.5 0 842112 204662.4 0 0 0 0 686.1202_60.8 - - - - - 686.1202 60.8 4 686.4414_28.7 2977566.8 0 0 0 3811159.2 4192765.6 4347665.3 3876590.3 5093767.8 3298943.7 3157915.4 4853863.8 3867522.3 4332968.5 4024923.2 3142007.1 5074482.4 4182951.9 4240066.6 4430507.7 4442228.8 4232550.8 4505704.5 3188007.6 4997340.9 0 0 2823872.3 5333872.4 2507095.8 4803223 4303596.3 1892155.9 5538603 1948650.8 1723204.5 4910928.5 6051522.9 5976738.3 4847206.3 3364313.6 5887696.1 5010826.5 5391889.6 5126781.5 4127657.3 4894551.2 4966492.2 0 0 0 0 0 0 2987187.2 4196438.8 3723570 4356619.1 2192195.6 4354102.9 4666414.9 3247652.6 3023656 3541079.5 3898655.1 4589610.7 4150023.9 5197877.6 5152250 5465242.3 4510565.6 3870324.1 4533386.4 5540793.6 0 0 4618436.3 6423783.4 5009694.5 4456966.4 3392899.3 4085724.9 1629689.7 4986659.3 4649137.1 5360638 5084467.6 5388509.4 4569832.8 3180098.4 5102887.2 3810933.9 2946042.6 5759283.8 6416566.6 5204492.2 3330932.8 0 0 0 0 0 0 5744683.8 4648636.2 4141247 5517919.2 5486984.8 4899317.8 5779454 5868042 4288838.1 5605866.8 3972638.5 5472737.6 5091515.2 4282605.8 3528601.5 4582188.9 4349884.4 3860993.9 4628304.7 5431792.7 0 5786657.7 5282411.2 2076585.1 5420362.9 5484712.9 4762637 3853521.4 2832719.1 5062742.1 4638579.9 4727786.9 2594335.8 4427267.2 1119328.9 3353136.8 4220079.4 4492200.5 5613747.4 3427825.7 3712598.2 5068148.4 4012161.3 0 0 0 0 0 0 2448577.8 3235482.4 1410745.6 3293915.2 3851466.3 2905927.3 2835645.7 3635837.6 3707033.7 4920648.9 3720397.1 3186140.2 3970211.9 3332466.4 3786787.1 4318884.6 2176869.6 2773987.4 4002674.3 3486521.6 3963106.9 0 0 4845063.6 3733737.6 4325771.7 4099618.1 4956194.2 2448444.6 4079151.3 5334906.7 4753343.9 3914049.3 4443040.4 4873510.6 4724413.3 6478434.2 4655333.5 4338521.3 4543178.5 3688963.1 4113549.9 4995141.6 6439326 0 0 0 0 0 0 5179081.7 4726251.7 3640717.6 5067197 2713813.2 3466974.7 4244773.6 3386202.6 3066816.9 3930473.3 3276296.5 3593469.5 3827315.2 4486120.8 4434573.5 5190364.7 5210177.3 4256026 3693166.8 4312142.7 0 0 3284282.1 3090630.8 2440413.1 2834027.9 4235577.7 3704523.4 4851987.7 4575751.4 6607160 4977045.2 853735.4 5218867.8 2886967.3 2561350.2 4197435.7 4019307.6 4781985.5 5419923.8 3113660.2 0 0 0 3648910.4 686.4414_28.7 - - - - - 686.4414 28.7 4 686.4618_27.5 0 7595816.9 27421057.3 27471720.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31797463.5 28459713.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26735861.3 27441862.7 10432176.1 8866489.4 28089071.1 32030748.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26539904.5 27111524.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27368290.2 26375577.6 9736139.5 10182347.9 27357708.3 28456377.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25624962.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30123418.6 29412377.4 10404225.8 12588064.4 33561680.1 24959448.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30786586.2 22239989.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23240965.2 29662232 9816878.6 13870854.7 25779630.8 26245016.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26316415.7 50301008.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28903549 26732389.3 12600183.9 0 686.4618_27.5 C10399;C15494;C17495 Rapanone;Decylubiquinone;6-Decylubiquinone;23-Dimethoxy-5-methyl-6-decyl-14-benzoquinone;8-Gingerol;(8)-Gingerol 2M+ACN+H;2M+ACN+H;2M+ACN+H Multiple NA;NA;InChIKey=BCIWKKMTBRYQJU-UHFFFAOYNA-N 686.4618 27.5 4;4;4 686.4931_56.5 0 4130994.5 3490996.5 3768242 0 1116708.1 1923930.3 0 0 0 708835.2 0 0 1435621.1 1407200.4 0 955297.3 0 1394552.3 0 0 1409186.5 1340081.1 1748142.3 0 4002477.1 3541880.7 0 0 3765120.2 1422105.2 0 1420909.2 0 1627284.2 0 0 1318061.8 0 0 0 1429402.7 1397986.5 0 0 0 1159254 1248944.9 3759257.7 2937840.3 4218290.9 4473424.8 4357588.1 4611641.1 0 1637780.5 1333808.3 0 1392732.7 0 1576202.5 1282929.5 0 0 0 1469238.6 1859495.6 1460998.1 1849257.5 1621123.7 0 1923206.3 1301937.5 0 4359959.6 4142330.5 0 0 0 1215745.2 1392693 0 1957226.3 1212156.4 0 1121903.1 0 0 937592.7 1985658.4 0 1541578.5 2339692.2 1751860.5 0 0 1863950.8 0 0 4104000.2 3980697.8 3671724.5 3366451 0 1553474.3 0 0 1351484.9 2025238.3 0 1907906.3 0 0 0 0 1127083.2 1561369.2 0 1550861.7 1130793.3 1355168.4 0 1469911.6 3642265.4 1462492.8 1469762 3222082.4 1315931.4 0 0 1567887.3 1421447.9 1449469.2 1449533.4 0 1652537.4 0 0 1360939.6 0 1162887.6 0 1372812.5 1292018.7 1856564.3 0 4506730.8 4165129.9 5433507.5 4030941.9 5512236.1 2080541.2 1934732 0 1386593.9 1640830.7 1418529.5 0 1929548.7 0 1769039 1303183.2 0 0 1550442.6 1513704.1 1370002.8 0 0 1237407.3 0 0 0 3552831.8 2167687 0 0 0 1258995.1 0 0 0 0 0 0 0 0 1115210.1 0 1489287.4 0 0 0 1243729.2 0 1262901.7 4171487.8 3862868 3217622.6 3000117.9 3641728.2 4780181.2 0 1500519.8 0 0 0 0 0 0 0 1081698.9 2005660 0 0 0 0 0 1077941.8 0 0 0 2610336.2 3785463.5 0 1204536.3 0 0 0 932582 0 2517423.4 0 813832.8 0 1122426 0 0 0 1046201.8 0 1255835.4 0 2631914.6 2677215.4 3064981.7 0 686.4931_56.5 C08467;C08470;C08545 Asimicin;Bullatacin;Bullatacinone;Squamocin M+ACN+Na;M+ACN+Na;M+ACN+Na Multiple NA;NA;NA 686.4931 56.5 4;4;4 686.5569_32.6 0 3396878.6 2616729 1671511.2 0 3922341.2 876951.6 0 1009321.6 0 7500770.9 670693.2 732740.3 946544.5 961168.7 713481.2 717716.8 0 8702489.8 2575702.5 699333.4 1196951.9 1372688.6 4474833 1092513.5 2638929 0 1920246.5 1305118 7627092.4 3171889.5 0 3147961.5 0 516119.8 4158796.4 2466067.5 896313.8 2972859.7 0 323251 408849.6 375436.6 994424.1 2194097.5 5159637.4 789973.9 2403006.7 1612012 3627318.1 3143391.8 2431382 4135416.2 2699595.7 1523689.7 0 1313373 199463.4 1394902 5268428.5 132824.3 1165312.2 1865241.4 130786 1593989 954573.7 2975562.5 240008.2 93781.7 694707.9 734005.1 2453984 3157623.9 0 0 0 888605.5 3970745.1 1685760.9 2043032.6 1253571.6 2096205.4 27374 0 1212713.2 2378729.9 1540996.6 1502929.2 9337380 2640648.2 1098345.5 700719.7 2508475.4 1424810.6 2684101.8 1345688.8 6385916.5 3550303.5 5637676 6254382.9 0 4800679.6 0 3234031.7 880409.8 1980746.4 1980651.8 1935100.2 688674 571827.4 2033109 0 1687048.7 1474578.5 1821261.8 1857129 4107749.1 5417451.9 784905.2 1238175.4 0 4144346.4 2711386.6 4247862.5 552205.9 2099988 1187572.2 2028400.2 2667544 0 601588 2538474.4 1565947.7 1016411.2 0 0 0 0 0 1724656.5 5206720.3 102049.5 27382.6 845676.9 4546337.5 2076627.1 3969819.8 3647832.5 7510510.2 4320961.7 3740531.1 2192558.5 1732479.5 4435924.5 502495 1538851.1 1459877 2541725.9 2450134.3 0 1936040.7 1322693.3 2518501.3 0 3288144.2 0 796095.8 0 8460215.1 1008343 648747.5 2273418 827674.2 2860091.2 3722579.2 1449626.8 1943634.2 1114505.5 2181563.4 0 7938874.1 757609.3 0 0 1274093.6 730265 0 2684205.4 0 2159438.1 2327764 0 0 2078000.2 2238646.7 0 5492563.5 2725556.6 4852905.3 4610532.8 3863509.5 3846868.9 1094781.3 5585057.4 2059513.7 1268936.5 1429430.7 768542.7 1065897 2907076.4 977298.7 5668337.4 1694736.9 1444689.3 0 1446836.9 403339.9 489714.2 427360.6 476031.1 0 0 3372143.1 4506797.5 5197375.9 445209.5 8072748.1 478197.9 0 483923.9 459684.9 4038455.2 555189.3 0 937936.1 426139.1 0 1918852 5566831.2 1478408.5 453501 376940.7 454839.2 3084845.5 3262207.1 5529675 425715.4 686.5569_32.6 - - - - - 686.5569 32.6 4 686.5825_55.6 2051878 1455745.8 1699115.4 1750524.4 2466688.6 3050164.1 2852485 2751482.9 2830162.9 2666418.6 2859715.7 2576556.4 2721433.7 2886512.4 2872560.8 2722002.8 2748376.3 2731103.2 2801611.9 2844808.7 2701409.1 2966778.3 2924161.9 2795583.9 3039755 1845535.5 1903518.3 2459466.4 2926574.3 3300756.7 2746001.7 3198193.2 2733423.8 2801039.1 2705197.3 2779646 2713652.6 2745860.7 2565879.1 2499882.9 2842484.5 2856514.9 2788874 2616734 2535304.4 2664741.8 2533983.8 2507754.5 1856914.3 1766803.1 1362560.1 1599751.4 1975878.5 2207395.4 2699737.6 2901029.3 2561204.1 2616513.4 2970499.3 2576998.7 2822532.3 2472809.5 2794833.9 2658394.1 2554955.3 2842406.6 2895967.5 2749415.7 2934619.9 2661138.1 2638185.7 2630000.9 2493738.4 2667118.7 2196671.6 2006316.7 2786142.9 2894253.7 2716169.9 2909844.7 2692487.2 2819960.9 2998525.7 2739809.1 2917524.2 2835815.8 2833276.7 2944295.8 2670770.9 2395690.8 3053005.4 2952560.6 2092131.5 3044587.7 2782185.7 2841679.1 2566218.6 1622234.1 1550780.7 1361510.8 5533589.7 2172283.2 2104195.6 2739901.7 2682746.2 2781471.5 2752783.8 2585558.3 2765962.3 2650164.1 2717276.6 2641163.3 2512879.1 2633302.6 2692913.7 2622192.5 2655896.7 2578027.6 2607920.4 2528022.6 2532615.8 2623308.7 2584843.9 2173778.9 2528246.2 2597535.4 2822227.6 2586060.6 2663967.3 2589266.4 2577249.3 2559207 2821262.5 2757954.5 2661359.3 2645520 2643738.1 0 2735674.2 2597046.1 2642836.4 2651234.6 2630602.6 2662488.1 2704925 2599634.7 2231718 2202270.6 2168311 1569278.3 1882872.8 1239622.1 2568601.4 2737555.8 1924214.6 3131635.7 2712224.2 2569461.6 2226740.7 2988316.6 2930597.9 2737517.1 2848756.7 2763813.9 2867491.4 2821804.3 2805126.7 2897094.6 2900600.5 2960634.7 3033347.3 2897991.1 2973270.1 1831027.9 1548344 2845652.4 2832909.3 2759078.2 2730368.8 2841453.4 2807779.9 2730448.8 2665948.5 2594693.7 2477337.3 2597294.9 2480984.1 2604215.4 2511420.9 2673470.8 2807953.6 2499081.8 2509239.6 2706064.4 2828463.6 2880517 2145209.8 2033924.8 1704796.8 1475200.3 1854621.9 1826923.9 2877519.9 3005821.5 2840201.4 2687362.5 2749383.4 2807548.1 2784957.1 2639559.8 2906624.1 2840923.5 2894003.5 3047159.6 2666778 3061218.7 2705163.7 2714796.4 2628032.7 2979399.4 2970211.4 2873296 1888419.6 1817596.7 2720267.4 2762434.8 2954149.7 2659101 2566133.2 2830922.3 2727143.5 2319131.5 2819493.1 2558896.3 0 2640856.4 2710066 2811786.1 2740061.8 2855909.1 2677373.1 2796574.8 2795148 1671163.4 1749644.4 1466135.7 2721695.5 686.5825_55.6 - - - - - 686.5825 55.6 4 686.6895_58.2 0 0 0 1975934.8 0 1058730.3 2045707.8 1685966.2 1241873 0 1836554.5 805258.4 686558.3 1465284.1 1505169.8 1386479.7 0 924762.4 1453154.8 0 1366890.7 834635.8 1532759.7 1763955.6 0 0 8222557.8 0 1368756.1 1487595.5 0 0 1384255.1 1479546.3 1950498.1 1630887.9 1080900.6 1615288.1 1842417.8 0 1069880.5 0 1062751.4 0 823083.8 0 0 0 0 0 2931531.5 0 0 0 1012658.6 526337.1 1888858.2 0 3801024.9 3619952.9 602564.2 1911521.8 2078650.8 863569.6 2464450.7 619612.1 1009325.2 1792569.4 0 0 0 491246.5 0 0 0 0 930030.2 2344114.8 0 673449 2672502.5 1821474.4 1185099.2 1824273.2 1164552.3 818780.7 457529 852968.4 6015367.1 1251272.4 2051514.9 1112223.7 0 1572995 0 1233603.2 1669632.8 720031.1 0 0 0 0 0 1977344.6 1052467.9 1312429.6 447341.8 0 1534101.8 1935617.6 2254378.9 2270943.5 0 1196005.4 257282.2 0 869547.1 1928841.8 1230152.9 1208716.1 0 0 0 0 244727.6 0 2371807 0 1627437.3 1837982.5 1725334.9 536014 1750417.8 1326561.1 0 2226793.7 1024873 0 1179230.5 0 542818 4932465.5 0 1819871.6 1712542.2 1038406.4 0 980036.3 5986299.6 0 3987038.9 0 1625130.9 770437 1339805.3 2018591.9 1091911.7 1175038.7 0 1814994.4 723720.1 6345882.1 1066728.8 1447922.6 1492164.9 0 0 0 1845613.4 1319073.3 1336065.4 5090041.5 593284.9 0 0 0 772192.3 1505010.5 2564872.3 1152088.4 908985.2 0 1453569.6 0 690745.1 0 859373 739891.9 1377197.1 0 0 1638026.5 0 985435.9 0 1121441.9 0 0 0 0 0 0 0 1718882.4 1426227.5 1148267.9 1301665.1 1137185.2 1548827.5 0 795527.9 1423887 800636.8 1632465.8 2026471.4 1316999.9 0 1077663.2 169919.2 980741.7 988702.6 831551.3 4913945.6 0 2540748.2 0 977910.6 1322899.6 1511746.6 5423312 0 0 1263481 4954927.5 0 0 0 2260539.5 1040300.7 0 699895.5 2480263.5 0 0 0 0 921560.2 686.6895_58.2 C12130 Anemone blue anthocyanin 1 M+2ACN+2H Unique NA 686.6895 58.2 4 686.8625_60.4 0 1290332.6 386954.5 430244.4 0 7367666.1 25371.5 0 0 376901.4 0 0 0 0 0 0 979797.3 0 0 0 0 0 599680.2 259599 0 544651.3 511315.5 0 2247398.5 0 3357019.7 0 0 0 0 0 0 0 0 0 0 1190323.8 1900264.3 0 1250931.8 0 0 0 330130.5 334691.7 647935.7 802496.9 748911.4 971145.6 0 0 0 1472413.3 0 0 0 0 0 0 0 3547342.8 0 0 0 480427.9 0 0 0 0 388248.3 397408.3 0 0 0 0 0 0 7922573.9 0 534822.2 0 0 0 0 0 0 0 1260332 0 0 0 0 486068.8 471012.4 756062.4 1017624.4 616269.6 474974.9 0 0 0 0 0 0 0 7642366.8 0 0 0 0 0 0 0 0 0 0 751750.9 0 610965 0 0 0 0 0 0 0 1727263.3 0 0 0 0 0 0 0 0 0 0 0 0 852866.6 0 561951.6 486931.8 963453.1 944657 473733.8 987968.9 0 0 0 338025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 523251.4 948152.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3253408.7 0 0 0 0 0 0 693059.6 637392.4 1343463.6 1414583.7 811423.9 748663.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 669480.8 921938.6 0 0 0 0 0 0 0 779134.2 0 0 0 164493.3 1183735.9 0 0 0 0 0 0 1168694.2 1621910 1446251.5 0 686.8625_60.4 C19018 Trichloronat 2M+Na Unique NA 686.8625 60.4 4 686.9449_60.4 6381900.6 0 0 0 3029117.2 2392596.3 554145.4 4177655 1912461.4 1451164.9 440538.8 927909.9 2610016.5 4090308.1 1887679.2 1370248.9 3003079.8 2597459.4 795488.6 2165366.3 1815423.1 1206575.9 1799366.5 1331469.5 4239948.7 0 0 1078513.5 3943876.2 3637484.5 2030259.1 2316542.7 1704763.5 2955178.9 3644199.8 6149034.3 3494839 2754743.9 796744.1 2804259.7 5153187.2 2108221.7 2864705.8 3862182 2182490.6 2735464.8 3798184.8 3581555.4 0 0 0 0 0 0 3052226.6 3274843.4 3009442.5 3826155.1 3375194.4 1994780.2 4130064.6 1114562.2 954445.3 448562.3 1027792.2 3347906.1 3261843.6 889443.3 4083052.8 4671278.7 4175035.3 1717877.2 3191969.2 4758601.4 0 0 4212888.9 1625531.3 3578490.1 4104501.5 2866628.7 948983.8 5341465 1602069.6 2313037.7 1404034.2 1717405.1 2646528.4 4008285.9 366030.2 1210665.1 2756228 371131.3 4030049.5 4243457.4 1408910.9 2262500.7 0 0 0 0 0 0 3988470.1 3505967.4 420272.9 3616915.4 2651192.8 3577933.4 2488063.4 3944564.4 3181783.3 1784600.1 604484.5 2529876.2 1535844.7 3042174.7 135800.5 1117771.6 3585577.9 2872570.9 3871721.7 3625243.6 0 4658476 2766612.7 2573692.7 0 0 902567.6 301413.1 3895419.6 3969314.1 2455961.1 4054432.5 0 0 0 985255.1 6119649.9 3067941.9 2858629.5 0 1598624.1 3724389 3362782.7 0 0 0 0 0 0 0 0 4000781.4 0 2480728.2 0 1462166.7 2781114.6 2959928.5 4279920.8 3040373.7 3290685.4 4404923.5 3296226 3561054.7 2382786.1 0 414821.3 0 3763386.7 459842.5 0 0 1813904.2 3269087.5 0 1334296 1411743.6 3433056.9 1979682.7 2571502.2 1625953.6 0 4940900.2 0 610305.1 0 4605412.7 0 513888 1047985.2 5467543.1 0 0 0 0 0 0 0 0 3207431.1 901000.5 0 0 2961208.2 1493862.6 2029903.9 3308578.6 2549769.4 2640588.9 0 2680843.4 1683753.5 1849839.8 2271368.7 0 3581094.4 2435432.4 3091306.4 3470312.6 0 0 3192268.7 1069364.6 0 0 0 2854355.5 2898634.1 873155.8 2903639.9 1811005.6 0 3539540.6 0 0 1898454.2 2951138 0 2144234.7 0 0 0 0 9117860.7 686.9449_60.4 - - - - - 686.9449 60.4 4 687.1121_61.1 2581385 0 581913.1 995237.2 13366462.8 5800537.7 8923115.2 4389014.8 6507551.6 5091198 9611764.7 9862418.4 6671351.3 7576840.2 7868731.4 7732148.3 6495464 6429804.5 4684045.3 6843299.5 4454537.3 7801490.2 10143378.6 7568942.7 6977119.3 1140251.3 3101012.2 4595221.4 9011769.7 6857779.3 5489965.1 9577435.8 6028283.5 6505446.4 18343071.6 4941509.8 5857203.6 7157839.8 8069849.4 4729162.2 4049669.2 13263298 5134341.2 6649815.8 3454655.1 9274699.2 2707498 2240466.7 1939863.8 914840.2 0 0 110179.2 2782566.5 4954730.7 6400274.4 5503099.7 5744168.2 14369454.5 7320962.7 7246031 13098348.3 7430731.3 5697488.2 12281013.2 16428728.1 7390854.5 6638479.7 5886295.5 5762202.4 7365947.8 2843821.6 3641791.9 3918532.2 770497.8 722049.1 6312453.1 7175753.4 6256853.6 6205017.2 5246456.5 10512772.8 7195707.1 6066603.6 7437523.7 9791633.2 3779888.7 5109330.7 4197349.6 5123032.4 12371744.5 5000282.4 2513744.3 9540474.7 5006277.5 7147323.5 3364476.5 0 0 0 0 0 0 10118408.1 5685137.5 6329172.9 7768275.4 3676155.1 7380651.2 6283546.7 9959963.6 7233605.2 5821449.5 4485673.3 7841127.7 4223929.8 5103373.3 6419194.1 5533895.9 4020763.8 7882812.1 7706467.9 5447859.7 0 7286444.3 3578200.9 23300804.3 6223826.1 5116912.1 6460802.7 5144780.9 4703502.3 15191776.9 5850448.7 3655007.7 7164678.6 6366876.3 0 5627303.6 5826738.4 5087892.7 4287703.7 5018399.2 4905826.2 5315445.5 11288106.5 2151904.4 1952848.1 0 0 2845107.7 0 6773458.5 7303720.9 26184237.2 7449749 6105353.8 7113399.9 3822005 6433322.3 6403535 6060548.3 6706630 3887699.5 9038926.7 6293397.1 4363020 5111676.9 7559726.1 7807868.6 5818280.2 7807836.2 5236895.4 2883490.3 0 6490309.5 5353036.6 9595640.1 5247521.8 5978892.3 6216519 4776828.1 5704834.8 5774901.2 4452970.6 4279381.1 7395450.5 3494315.5 7012207.7 3620184.6 4919003.7 5830317 4440314.3 3940551.6 5414412.4 7273684.6 2204286.4 2323069 0 0 0 0 4047981.7 13956690.1 8239180.6 6299974.9 12333053.9 7204456.6 8321538.9 5619415 5542048 10216840.8 3570435 4730571.3 17815373.2 8462949.2 3654158 7745822.6 2741638.3 9790614.7 9383086.7 5207322.4 3621315.7 0 6036060.7 4175125.2 11308489.6 6295143.5 5055897.3 5631578.8 3242364.5 1373438.3 5538481.2 3061251.6 0 3282426.1 3637296.2 4841155.7 3627060.7 7443630.4 7200243.4 9737757 3082379.3 0 0 0 3594411.4 687.1121_61.1 C00003 NAD;NAD;Nicotinamide adenine dinucleotide;DPN;Diphosphopyridine nucleotide;Nadide;beta-NAD M+Na Unique InChIKey=BAWFJGJZGIEFAR-NNYOXOHSSA-O 687.1121 61.1 4 687.3722_43.9 0 4519819.2 796025.9 1480660.3 1157973.5 574811.9 1508311.6 1614792.2 2380061 2959450.1 1727850.5 662824.3 334925.8 2324160 1452446.9 1749933.3 1824708.2 1313020.6 701118.8 2992110.4 2235194.6 938817.3 1336427.2 1954702.6 1880633.7 2863242.6 1954467.9 897673.1 1126293.3 992525.4 2250646.4 2027095.6 2301921.4 1735224.6 4868972.2 1438592.6 1095041.7 1829372.7 1589560.5 4122168 2103983.2 1424604.1 1488168.1 1453723.9 1667342 858381.8 936602.9 2545749 2117554.6 2399982.7 0 2947803.8 2544565.9 2476630 1304209.2 1596217.8 1438751.1 1498216.9 120979.5 1312597.5 2396002.9 1012570.8 2726764.1 1898632.7 1683657.2 3049998.5 2458371.4 1599260.9 441508.8 721093.3 1659640.7 2576558.3 2001250.4 1257857.3 3353077.8 3161439.7 1287171.2 2570925.2 1927038.9 1711952.2 937193.5 1355447.9 4659844.7 906984.1 1316982.4 1759823.1 1094004.4 2473164.8 1531545.7 4125284 2066072.2 1038119.4 1554393.4 290606.3 1045625.8 1875209.1 1987204.6 1540653.4 1847203.6 1478430.4 1250104.2 2451972.1 2193962.8 1009796.1 1389704.5 1600591.1 2496725.8 2524462.7 727619.9 2456139.4 2384985.6 1460278 1552934.2 2184202.7 1915527.9 1023634.4 532147.5 1193053.6 1848993.1 1431403.8 904429.8 1399288.6 1819098.2 2467476.2 2674666.6 2144229.1 4935886.6 619639.8 1134578.7 2508144.2 1083914.9 1338031.5 2065126.7 2347040.4 1436654.6 0 2619516 0 1070590.5 1150357.5 2901252.1 2324285.6 1183915.7 1297858.9 454854.3 1617034.7 3261401.7 4033616.7 3016203.5 7438248.1 3153826.7 999841.7 0 1713057 2856305 1499391 1121166 1216847.3 1197412.8 1554706 2454382.4 1471840.3 1284500.7 1849425.3 2173604.3 2579787.2 1922611.9 1262241.1 1334331.5 925692.8 1402461.3 1147437.8 2625516.7 2555762.5 0 1768552.9 1487516.8 1801738.1 2571946.3 2035977.9 1692232.4 2295779.1 1256746.3 2001376.8 2346831.7 1846306.8 2573948.2 1393683.3 2197917.9 1773285.9 1663449.3 1446601.5 2077503.9 2391538.5 1814068.3 1168873.5 2437307 1401987.3 0 0 1518474.6 1505859.2 2077913.8 4965937.7 2363630.3 1847284.5 1656730.8 1996597.8 1694667 1797883.9 2007488 1622153.6 1363422.9 1613152.1 2496578.6 1145647.5 1568219.3 6498470.2 1605415.3 2927680 1630999 2078127.5 1692216.4 2222371.6 1480570.7 2758132 1259517 1410031.2 1309271.9 1778645 1224465.9 1189212.3 1192469 1837477.9 0 1660183.2 1539250 2199654.7 770722.7 1437532.3 1983180.8 1300734.2 942182.9 0 1526618.5 0 1672598.9 687.3722_43.9 C08968 Phytolaccoside B;Esculentoside B M+Na Unique NA 687.3722 43.9 4 687.4415_29.3 0 0 0 0 6416437.7 1950631.7 4131734.1 2072037.7 2174534.9 1667596 0 1385698.8 2203588.7 2006966.9 1271325.8 1958934.6 1497118 2780912.5 3100021.7 0 1253007.5 2989040.8 1769032.4 1270061 2528864.6 0 0 2892934.6 0 0 1540431.8 1615294.5 0 1384270 0 0 792156.8 1823484.4 1539644.1 2593976.9 2460842.7 1759437.8 1458239.1 2014265.3 1365162.7 1960573.2 1966235.3 1703901 0 0 0 0 0 0 4800453.2 1302407.9 2419766.5 1335937.7 1571503.5 1735316.4 2196726.8 1476436.9 3396487.7 1460642.4 974826.2 1506791.2 3266119.5 1902541.1 1400924.6 0 945838.6 0 1554750.3 1501486.4 0 0 1218904.6 2466869.3 1862385.3 1097622.9 0 1431335.7 0 1651712.1 2449345.8 3073624.9 2481891.3 3055193.1 2641383.4 2852151.1 2449287.5 3107051 738558.4 1802527.8 2481546.5 2671362 0 0 0 0 0 0 0 1899178.9 1517912.8 0 2415895.5 2263130.3 2299751.1 2756591.7 3061304.1 526065 2147608.5 1755265.5 4577451 3249779.8 2737769.1 4135268.1 1946550 2654043.8 1390168.3 2965860.9 2870096.2 0 2868498.5 1981934.2 0 2180951.2 2601718 2026071.5 1639799.2 3540142.8 1537387.1 1659059.2 1966590.4 0 1988975 0 1251455.6 1233180.2 1724256.1 2481525 1728550 1103960.8 1858359.7 1223202.3 0 0 0 0 0 0 0 1437366.8 0 2096393.3 1736896.7 0 1175334.6 1681511.2 0 0 0 741788.1 2165785.3 0 1688030.9 3723393.7 2651714.3 0 1850099.7 0 0 0 0 3382140.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 654444.7 0 0 0 1753484.4 0 0 0 0 0 0 3146800.5 0 0 5468203.9 0 0 1871765.1 0 0 1782078.4 0 1451791.3 0 1454522.4 4035279.2 1591477.6 1794378.6 1654726.2 0 0 0 0 0 0 0 2673919.4 1450312.1 0 2258858.5 0 2427152.8 1342757.6 0 2914217.4 1597252.9 0 0 0 1446160.1 1336542.7 1214350.8 0 0 0 0 687.4415_29.3 - - - - - 687.4415 29.3 4 687.4657_27.4 0 13788841.4 30177611.3 36296004.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34903259.5 43648513.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8938932.6 0 0 0 27660111.4 29867759.9 10510766.3 13754379.5 30572130.6 41612932.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30124622 41598316.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34128806.8 34943031 9188753.7 12191884.1 32306487.9 35722652.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28693972.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38716761.5 40758392.6 13591531.7 17279936.5 42253643.2 35668531.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37997878.4 28343256.2 0 0 0 0 0 0 15812018.8 0 0 0 10594746.5 0 0 0 0 8518863.1 0 0 0 0 0 28051653.9 28687647.8 17396550.6 21845734.5 28211080.4 37568390.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36573426.5 28229898.4 0 0 0 0 0 0 4238388.3 0 0 0 0 0 0 0 0 0 0 0 0 38271513.8 43758514.1 12945103.3 0 687.4657_27.4 C04518;C05138;C05485;C06390;C07393;C07879;C13803;C15011;C15022;C15355;C15384;C15401;C15405;C18038;C18040 17alpha20alpha-Dihydroxypregn-4-en-3-one;17alpha-Hydroxypregnenolone;21-Hydroxypregnenolone;16-alpha-Hydroxypregnenolone;16alpha-Hydroxypregnenolone;Oxymetholone;Dibucaine;Alphaxalone;Alfaxalone;11beta17beta-Dihydroxy-6alpha17-dimethylandrost-4-en-3-one;11alpha17beta-Dihydroxy-2alpha17-dimethylandrost-4-en-3-one;11alpha-Hydroxy-5beta-pregnane-320-dione;12alpha-Hydroxy-5beta-pregnane-320-dione;11beta17beta-Dihydroxy-417-dimethylandrost-4-en-3-one;11beta-Hydroxy-417-dimethyltestosterone;17beta-Carbomethoxyandrost-5-en-3beta-ol;3beta-Hydroxyandrost-5-ene-17beta-carboxylic acid methyl ester;7alpha-Hydroxypregnenolone;3beta7alpha-Dihydroxy-5-pregnen-20-one;5alpha-Dihydrodeoxycorticosterone;5alpha-Pregnan-21-ol-320-dione;Allopregnane-21-ol-320-dione 2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+H;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na Multiple InChIKey=MASCESDECGBIBB-HNXXTFFGSA-N;InChIKey=JERGUCIJOXJXHF-TVWVXWENSA-N;InChIKey=MOIQRAOBRXUWGN-WPWXJNKXSA-N;NA;NA;InChIKey=PUFQVTATUTYEAL-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;InChIKey=UEWNVBNIVGLQPG-XQPUQHEBNA-N;InChIKey=USPYDUPOCUYHQL-WFYKWVHMNA-N 687.4657 27.4 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 687.5418_38 1602013 0 0 0 1059516.4 451640.4 153691 0 5866587.8 292516.6 1423492.4 184256.6 279706.4 333130.8 332193.1 1734232.3 212834.7 299545.8 0 498819.9 578739.2 2336842.4 245641.3 0 889808.3 0 0 0 201638.6 0 145421.5 6144783.2 0 426123.3 58157.3 0 224932.5 184337 1871566.6 1425643.5 359491.3 284373.8 346557.5 301306.3 1022853.7 442758.3 269686.1 264609.3 0 0 0 0 0 0 132220.8 2819590.8 386703.5 3175986.6 738866.9 3809013.2 404353.4 676867.8 131637.7 274566 853346.5 699602.2 389778.9 575978.1 773796.8 525637.5 5693686.7 339190.9 495767.7 179526.2 0 0 554989.7 249551.3 141538.2 2846908.5 0 659854.1 115886.2 702073.4 337139 326511.6 345522.9 367284.3 934641.2 604899.2 730568.1 0 747286.7 169036.6 417355.4 293493.8 687093.8 0 0 0 0 0 0 314007.1 74457.1 3872065.8 44213.3 17934.9 600035.9 988099.9 257542.8 62282.7 4250513.2 312425.9 0 282453.8 0 0 1777829.6 458077.7 264841.7 0 401767.9 0 504605.6 3156265.2 0 1439379 0 320492.2 1807501.9 213687.9 300292.8 262424.4 0 0 3195991.8 0 427861.8 550367.7 302809.8 1874211.2 315340.3 173421.4 1090404.4 198590.3 0 0 0 0 365558.3 0 392108.1 0 487278.2 4109961.1 741710.3 507966 743426.8 700895.6 502167.1 513118.3 0 431033 0 506135.8 643826.8 799043.2 0 540932.5 506582.7 446229.9 499459.3 0 0 0 0 542398.4 2012418.6 449913.8 0 723614.5 524398.2 425190.4 579044.5 505163.7 1152363.9 489032.6 420326.9 544876.7 502903.1 637152.6 8639720.1 993294.7 421559.9 494847 0 0 0 0 0 0 2411779.3 854516.5 620126.1 229893.9 444904 645976.4 398153.9 0 1328531.4 547876.4 4797809.9 556096.5 364919 547568.2 218562.2 234998.3 7412723.9 2189494.9 426210.7 367223.9 0 0 427743.7 1671949.4 273313.7 331242.6 478203.9 216915.5 239901.1 280324.4 373339 567045.7 0 512484.7 213353.9 425662.7 0 587629.2 195851.6 521337.7 801247.1 0 0 0 1106357.6 687.5418_38 - - - - - 687.5418 38 4 687.5698_49.9 0 3367673.7 4600296.9 4952161.4 0 0 0 631083.4 0 0 10546306.5 0 0 0 0 0 0 0 12727025.3 0 0 0 0 9708705.1 0 3749549.4 3545981 5404249.6 0 13158400.7 0 0 3190344.1 0 0 12250455.1 8254504.8 0 0 0 0 0 0 0 0 1317903.3 0 0 4696118.2 4747774.5 3336539 4300212.1 1977343.6 3161903.5 0 0 0 0 0 0 0 5584573.1 0 0 0 0 0 0 0 0 5314002.6 0 0 0 3428316.2 0 0 0 0 0 2953037.6 0 0 0 0 0 0 0 0 0 0 8217340.2 0 0 0 0 0 5308988.5 2251207.3 6537939.7 2067499.2 1161613.7 2786122.7 0 0 0 0 0 0 0 0 0 0 0 9465174.8 0 8131586.5 8855380.2 0 0 0 9603005.9 0 2358929.7 0 0 0 0 9834423.5 0 0 2815804.5 0 0 0 7851088.7 0 0 0 0 0 0 0 0 0 0 1974044.1 2637224 1366983.6 5772365.3 0 7380367.1 0 6059377.6 0 0 0 0 0 0 0 0 7230356.1 0 5659622.1 0 0 0 9081888.7 0 0 0 0 2501739.3 5973464.5 12548934.6 9529838.1 0 227820.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 584806 2708497.9 6043672.4 1764910.2 6110684 1982617 0 0 0 0 0 0 0 10326460.8 0 0 0 0 0 0 0 0 0 0 0 0 2152741.3 2064966.7 0 0 7879795.9 0 0 0 0 0 0 0 0 0 0 0 15152282.8 0 0 0 0 4375001.6 5281359.3 5419843 0 687.5698_49.9 - - - - - 687.5698 49.9 4 688.1174_60.9 0 0 0 0 0 1476583.7 1827747.3 0 0 0 1748700.9 0 0 1269797.6 1321848.7 1137083.9 0 0 0 0 0 2925030.9 1652132.6 0 0 0 0 0 0 1748475.2 0 0 0 1499237.6 0 1373621.6 0 0 0 0 0 8062807.3 0 0 0 1111601.1 0 0 0 0 0 0 0 0 0 0 0 0 1422830.4 0 0 1399099.6 1247646.8 0 993862.4 0 2699039.3 1397651.5 0 0 0 0 0 0 0 0 677741 5481014.2 0 0 0 1513910.2 0 0 0 0 0 0 0 4145045 1527508.9 0 0 1491644.3 0 0 0 0 0 0 0 0 2254982.5 0 0 0 0 0 923037.7 0 1656618.7 0 0 0 0 0 0 0 0 0 3423272.3 4554244.6 0 0 0 0 0 0 0 0 1550674.9 0 0 0 0 0 936732 0 0 0 0 0 0 815272.2 1832452.3 1425861.9 9025147.4 0 0 0 0 0 0 0 2627590 0 2087334 0 0 0 0 0 0 5001242.8 0 0 0 0 0 916118.5 0 1815723.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6098033.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1701860.6 0 0 770070.9 0 0 0 0 4051772.6 0 0 0 1285623.3 0 0 3024849.6 0 0 0 0 0 2233071.5 0 2463136.8 0 431902.8 0 0 0 0 1365033.4 0 0 0 0 0 0 0 2785120.6 0 0 0 0 0 688.1174_60.9 C00004;C20744 NADH;DPNH;Reduced nicotinamide adenine dinucleotide;alpha-NADH M+Na;M+Na Multiple InChIKey=BOPGDPNILDQYTO-NNYOXOHSSA-N;NA 688.1174 60.9 4;4 688.52_27.3 2564465.8 0 0 0 1284954.8 0 3833983.3 0 0 0 0 7995760.8 1951979.6 4387349.8 5354481.6 2186807.1 2096548.2 3150266.6 0 3495343.3 0 0 3165345.7 0 2535436.7 0 0 5076641 0 4848162.4 2148384.3 3504259.5 2235303.2 0 3025174.4 4013237 0 0 5431905.6 3055747.9 0 0 0 0 0 0 4089322.6 0 0 0 0 0 0 0 5933834.1 3255599.4 3137225.1 78374.4 2779947.2 2840986 4531844.9 4250498.7 2722066.7 3207978.9 2820306 4742238.4 3169391.2 2726183.6 0 3814499.4 0 3619570 2559206.6 2140060.8 0 0 5614106.3 0 3462573.2 2816777.4 4767443.7 2009465 3130416.2 3020535.4 0 2707838.2 3963252.2 4126044.3 3824246.9 0 3581509 0 9285057.3 0 0 0 0 0 0 0 0 0 0 3810268.9 0 0 3659411.5 2054941.3 0 0 0 2350104.6 0 3475852.9 0 2946052.2 0 5079680.1 2792226.5 4864485.8 4662925.7 0 2634822.4 0 0 0 0 2576259.8 0 3065365.7 2192380.4 0 0 0 2970096.8 3703964.6 3493474.6 0 0 0 5541725.1 0 4631778.6 3567150.9 2477328.7 4323796.4 0 0 0 0 0 0 3785061.9 0 0 4430969.8 0 2667589.3 0 0 0 4167180.9 11478014.9 0 4845265.2 3601831.8 3592856.8 0 0 0 3648991.8 0 3760874 0 0 3452708.5 4354875 3318844.6 0 2865289.8 0 0 3024559.8 0 0 0 2559128.6 2956650.8 3244339.9 0 0 3385344.1 0 0 0 2719709.7 0 0 0 0 0 0 0 4085507 3012960.1 0 5275777.9 4145305.7 5538014.2 0 4078338.6 0 0 4777706.4 0 0 0 0 1137660.4 0 0 0 0 0 0 1791174.5 2089392.3 0 1828497.5 0 4087751.1 6761995.7 0 3298837.5 0 2867047.2 4783678.5 3634411.4 2549858.6 0 2353778.6 0 3093839.6 0 0 0 0 688.52_27.3 - - - - - 688.52 27.3 4 688.5336_56.6 0 6353847 0 8231865.5 0 2036179.9 0 0 0 0 0 0 0 1456004.3 0 1240005.6 0 3946156.9 3113276.3 1496465.8 0 1517716.3 1277489.7 0 1209759.1 2447883.1 7583547.8 2108963.1 0 1606538.4 0 1662179.7 0 1634403.3 1478257.6 5563820.3 1640397.6 1432479.1 1525142.8 1259754.2 0 2422766.8 2024033.6 0 0 1303347.4 0 2022450 2763377.1 5926459.2 6118652.4 5668073.1 6039489.6 0 0 1811442.8 0 882009.9 0 1323373.8 0 2481230 0 4274116.1 0 1590469 1468298.4 1649908 0 0 0 1141524.8 980142.5 0 0 8588092.4 0 0 0 0 1954006.4 0 0 0 0 0 868811 0 0 0 1807107 0 5724033 0 0 0 0 0 3615534.9 4805466.2 5196048.5 7302732.4 7985891 1240852.9 0 0 0 0 2572256.2 0 0 0 0 1336908.7 0 1427915.4 2531522.6 3144525.1 1476724.7 1677460.9 0 0 1755445.9 5498356.2 0 0 0 0 2013579.4 0 1514549.4 1649403.4 1857025.7 0 0 1280953.6 0 0 0 0 0 0 0 1571647.2 1452199.5 1814229.4 0 0 7249616.6 5359730.3 2195583.3 0 0 0 0 0 0 0 2659007.8 0 0 2358061.1 0 0 0 0 2233716.8 0 2111222.6 0 0 0 1291901.2 4155264.6 10354152.4 0 0 1737249.1 0 0 1475590 0 2531455 0 2090008.9 0 731350 0 0 0 2141159.4 0 0 0 2245143.8 1882282.3 0 0 4505569 6291863.3 3079561.8 0 0 0 0 0 0 0 0 556322.1 2979097.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 391215.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3050385.7 0 0 0 0 0 688.5336_56.6 - - - - - 688.5336 56.6 4 688.5783_52.8 3445859.1 5468858.1 5629338.9 5143968.2 4636259.6 8248907 5207951.2 3917769.4 4069544.2 4557946.1 13807247.1 4493368.1 4193728.6 4906471.2 4959361 4826009.3 4271406.5 4248464.2 12700653.2 4329895.2 5048393.6 4566055.1 4759307.7 9431355.7 4518590.2 7246650.7 6149646.9 8501620.7 5651753.7 11497463.2 4206668.5 5131024.8 9398671 4160048.6 4450893.8 9203446.6 13619296 4470398.4 5177871.6 5278534.2 5275716.6 5538773.6 4429025.1 3793390.8 4415756.9 14712699.9 4814157.2 5124551.3 6669859.6 2947644.4 5313381.4 8283920.3 0 14880464 5121594.7 3128244.2 5142196.6 5312301.1 5136926.5 5326374.4 4770877.3 7954531.7 3112131.8 4142657 3153602 4481689.4 4907810.8 3039759.2 4742443.7 4928918.9 8756213.1 4152593.7 4964101.7 3892069.5 9305863.9 0 4195664.6 5199207.1 10019596.4 5119093.3 12355632.4 3401721.8 4479873.6 4846169.6 5030829 6422465 4062737.8 4477196.9 6109390.9 5669232.5 3997069.4 9722193.6 0 5099539.1 5107853.8 5379653.1 5283328 11158133.3 12681961.6 6308331.2 7664980.7 6838813.1 0 4108306 4431992.4 5100385.8 5371875.6 4448632.3 4104917.4 5325619.7 4818068.3 4559899.4 5134795.8 4062920.7 12995807.7 4627042 14458831.6 10818192.5 4360628.1 4940686.5 4255391.1 12610004.6 5559522.8 0 5130074.2 5136380.4 3917876.1 4105862.7 9224157.9 4945453.5 4229833.9 4735254.5 4358825 4777228.1 4420537.7 6339236.5 4975487.7 0 5355835.9 4986325.2 5582591.2 5221451.6 5322020.8 4478574.5 4609362.1 4905949.1 14065957.7 10069171 0 11506000 0 6223379.5 4597397.7 6020312.4 4866678.4 6619298.1 3661148.3 1820316.6 4312018.3 3555906.5 4813283.6 4237498.6 7232568.1 3911863.8 8988890.8 4733970.5 5230063.5 3860621.4 11941865.3 3617348.1 5802703.6 6322025.1 4544740 8294717.3 0 15067796.8 7611759.2 3963755.9 5967082.3 4573856.1 9315829.5 5270757 5067692.7 6058131.4 4409731.6 4572298.4 4506125.7 4886253.1 3589579.6 5273372.2 3845540 4279989.7 4856337.8 6610914.1 5139949.9 4567716.9 12209635 12352816.1 3933440.2 4344442.4 3170290.4 6899313.6 5988131.3 9062731.7 4904622.2 4501293.7 5639082.7 4611941.5 4938698.1 17543007.2 11373412.5 6123559.3 0 5019975.4 5718985.2 5444233 5278895.6 4615836.5 3704177.7 5147740.4 5163756.9 4563120.2 8308552.5 6888150.6 0 5637758.2 13767054.5 6579213.3 3251908.4 4162559.1 4502928.1 7261156.2 4864440.4 4158349.7 0 4526519.8 3817540.9 4681726.1 12213204.3 5247668.5 5142309.7 4355377.8 4699082.7 5422745.1 7698925.9 5091258.6 5178314.2 688.5783_52.8 - - - - - 688.5783 52.8 4 688.6084_29.8 0 0 0 0 0 1099717.9 921168.3 2531550.3 1690550.3 0 0 1093826.6 1177148.5 1291948.7 1377162 981610.8 0 0 892640.2 841572.8 0 0 724151.5 0 1326784.7 0 0 0 0 0 0 0 0 0 0 0 0 2550365.5 1029312.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 885675.1 0 0 0 0 904235.2 1407812.5 0 0 0 1168767.7 1323007.2 997805.8 917008.4 0 866147.6 1014468.3 0 0 0 0 1094943.3 0 0 0 0 932415.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1111781.7 0 0 0 0 0 0 0 0 0 0 0 0 0 726810.1 0 0 0 0 0 760684.8 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 1550165.2 0 1926356 0 0 0 0 2332829.2 0 0 1039805.1 0 0 0 0 749027.2 1143177.8 0 0 0 0 0 2368861.1 0 0 0 0 0 0 1076613.7 0 0 0 898248.4 0 0 0 0 1367816.1 0 0 0 0 0 0 0 2087624.6 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 2267500.3 0 1060003.4 0 0 992296.8 0 0 0 0 0 0 0 0 0 0 0 0 0 688.6084_29.8 - - - - - 688.6084 29.8 4 688.8835_60.8 0 0 0 0 0 0 2955620.8 2075555.9 4483512.3 0 1632191.8 0 0 0 2357675.4 4172170.4 0 0 0 0 0 0 1626192.4 4382517.2 0 0 4448376 0 0 0 0 0 0 0 0 1522608.8 0 0 2232038.1 0 0 0 0 0 0 0 0 0 0 0 0 0 5339496.8 4185312.8 0 0 0 0 0 0 0 0 0 0 0 0 0 2311442.1 0 0 0 0 0 0 4292997.8 3766520.9 0 0 0 0 0 1526486.3 0 0 0 0 0 0 0 0 1654273.4 0 0 0 0 0 0 0 0 0 0 0 4051358 3359833.8 0 1412294.7 0 0 0 0 0 1289155.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1196623.2 3447847.8 2202371 0 0 0 0 2686881.2 2591136.8 0 4761022.6 0 0 0 0 0 0 0 3523332.7 2953987.7 0 0 3919495.3 0 4548212.3 2521093.8 0 2880222.1 0 1423454.9 0 0 0 0 0 0 0 0 0 0 3960654.4 1639798.1 1245280 2233640.4 1641380.7 4820243 0 0 0 0 0 0 0 0 0 0 0 0 2762542.2 0 746447.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2797571.5 2516018.8 2232106.3 0 1764301.7 1168818 0 0 1762229.4 0 0 0 1887087 0 0 0 0 0 0 5363744.5 4791830.8 0 0 0 0 2179122.5 0 0 0 0 0 0 0 0 2164172.4 0 0 2239858.9 0 1941357.2 0 0 0 0 688.8835_60.8 - - - - - 688.8835 60.8 4 688.9428_60.5 6163688.3 0 0 0 0 1385486.3 0 5185812.9 3385630.3 0 0 0 0 0 0 1124274 1192048.9 0 2449198.3 0 0 0 0 0 4046354.3 0 0 0 0 4631745.7 2073760.9 1210927.5 2121367.1 0 0 0 3329699.7 1905083.3 0 2816431.6 3254617.6 0 2789955.2 4621013 0 3777699.1 5560761.2 5750231.7 0 0 0 0 0 0 0 5468428.2 0 3174606.3 0 0 3474434.7 0 950853.8 0 0 5122162.8 4580364.3 0 3447836.8 2826567.2 4590985.2 0 2289920.6 2703217 0 0 0 0 2771315.6 4223412.2 2720025.9 0 4767441.5 0 0 0 1548343.7 3766412.1 0 0 0 0 0 1434942 4318873.9 0 3501898.4 0 0 0 0 0 0 0 1933460.5 0 2449407.5 2543517.7 3903846.7 0 0 0 3691130.6 0 4246129.3 0 3483334 0 0 3845337.4 0 2332731.9 0 0 3344828.6 2634789 0 0 0 0 0 3150498.7 2265735.8 2839543.6 3289860.6 0 0 0 0 4960439.1 0 2505794.2 9319707.2 0 0 0 0 0 0 0 0 0 0 0 8370287.6 0 2326073.8 0 0 3628987.4 0 3566058.4 2933034 0 2034168.7 3095072.4 2540450.8 2344328.7 0 0 0 2286875.1 0 0 0 0 4279926.7 0 0 0 2392909.3 0 0 2562637.9 0 0 0 0 0 4110250.8 0 0 4824544.5 0 0 0 0 0 0 0 0 0 2364737.6 0 0 0 0 0 0 2821478 0 0 0 0 2125457.6 0 0 0 2414327 0 5121306.2 0 0 0 2570446.6 0 0 0 0 3395026.3 0 0 0 0 0 1993534 5532626.9 0 0 0 0 3976800 0 0 0 0 2463470.6 688.9428_60.5 - - - - - 688.9428 60.5 4 689.11_60.5 0 0 0 0 0 3879193.5 0 0 0 0 1607461.6 0 0 1297011.8 1078956.4 1407345.3 0 0 61579.8 0 0 821418.3 1556490.7 1294377.7 0 0 0 0 702731 1908192.4 0 1758328.8 0 1642020.2 1038239.6 380460.5 6982601.9 472488.5 1142246.8 23234.8 6937847 0 0 0 0 1197509.2 0 0 0 0 0 0 0 0 520182.8 1420813.8 919623.1 494839.3 1893405.8 1255346.1 741886.1 2300050.1 1309817.1 1646605.9 2042587.3 1202609.7 0 1333506.3 0 0 610668.3 0 0 0 0 10959366.2 1083888.1 0 0 0 0 1950885.6 0 732225.6 1326732.7 1682642.7 0 0 0 0 1508839 0 0 1339898.8 0 0 0 0 0 0 0 0 0 0 2355398.4 161829.6 0 0 2178690.2 0 2513493.8 2250274.5 0 0 0 0 2252111 0 0 2529101.8 0 892353.6 0 0 0 0 0 711127.6 2459476.5 0 0 0 0 0 0 1037366.5 1183605.4 0 0 1894572.9 811867.5 0 0 0 0 2472096 0 0 0 0 0 0 4451090.7 0 2326436.2 1141408.6 0 0 0 0 0 0 0 2267057.1 0 0 2747977.7 0 1143099 1228342.4 0 1073782.5 0 0 10058363.5 1316935.2 0 0 0 2154221.4 0 651251.9 774838.9 0 0 0 0 0 1360669.5 0 0 1233654.4 0 0 0 0 0 0 0 0 0 0 182255.3 2218451.2 1847255 0 3500231.9 763769.1 0 0 0 3205277.7 0 0 0 1892029 0 0 0 229771.3 0 0 0 0 0 0 599514.5 0 0 0 0 0 3596038.5 2070804.5 0 0 0 968436.3 0 0 776374.8 537924.7 0 0 0 0 0 689.11_60.5 C10836;C19152;C19594 343-Tri-O-methylellagic acid;Coenzyme F420-1;Aflatoxin-M1-89-epoxide 2M+H;M+2Na-H;2M+H Multiple NA;NA;NA 689.11 60.5 4;4;4 689.5563_37.7 10672853.8 31021793.4 9015637 13017319.7 11738955.1 15515478.3 11276565.2 9824630.8 12717604.3 16237283.3 9520432.6 12616195.3 13453984 12779979.8 12591866.8 12971592.8 13102235.9 15019232.4 13271383.4 13037308.4 15798000.5 16017878.3 12797048.3 14159575.1 14763705.7 12418019.4 10500592 17504105.3 14561563.6 11446353.9 11100665 10255090.7 9862664.9 12552640.5 8835009.8 9794176.6 9522094.1 12138969.6 9921823.3 11014114.9 14280499.3 16433439.5 10661426.5 10422526.6 10803570.4 18277918.3 10173966.9 10970522.4 9598290.9 9766131.8 45666972.9 39576859.2 13072906.3 13437544.4 13993013.2 9807778.8 10055294.1 16590624.6 14987836.3 14308668.1 13908322.6 14931340.2 11545855.5 9766825.9 13607317 13327278.8 9436219.6 10676680 15505490.1 12137970 15872884 13976767.6 17589464.4 9839839.6 12821529.8 12177315.2 18582309.1 21784503.7 12898523.5 18843582.8 12732118.4 11800716.1 9387638.2 14146595.8 9660299.9 8680169.2 19885960.5 11776738.5 14478037.2 15074597.2 12975764.6 8949335.1 9195014 11907548.4 13231234.2 9247038.9 9125579.4 12500813 8791992.3 34702391.8 39667160.7 12620289.6 13858759.8 18541070.1 13037172.2 8271284.9 12844739.6 15789089.3 11621094.2 13781970.5 14750988.6 13472805.9 11681969.2 16085229.9 12602708.2 18356495.8 13022881.7 12917194.8 16705893 14060670.2 13506979.3 9070661.3 13781416 11820764.4 12330882.7 11542543.2 379230 14401926.1 7930655.7 10132164.3 11507445.8 13907663.4 11654628.4 15478383.6 11929834.2 13588861.9 13738976.5 1733263.9 13151482.9 12453252 12343744.8 13430023.2 15073539.7 14682537 12342359.9 14199926.3 11695401.5 15607418.4 33739484.7 45086256.2 13153670.2 14449323.7 8312829.1 12312092.7 11542404.8 16229506.8 11084168.9 11219496.6 11142024 14831990 13208708.3 14251667.9 10735813.8 10698832.4 12461067.4 9920071 18683581.7 12360825.9 14493685.3 12967572.9 11072998.8 11788289.8 11977142.9 14330594.3 11351726.3 14783694.1 12717191.9 13530932.3 11686614.9 15502130.3 10121456.7 12422284.1 13628383.7 11462866.8 8957537.7 10311640.6 7009678.7 9890921 13259204.4 20145257.6 11359335.1 14990475.1 8575782.9 14213626.9 11698276.5 14306560.9 10633746.2 6092240.2 29537393.2 37493775.3 7502795.9 12074066.4 11798021.9 10664791.3 10347731 16398605.8 9561008.8 18996237.4 15025265.8 16421871.4 11399378.6 14973137.9 20195502.4 22860843.4 13295703.8 16560099.8 14779577 9635718.6 8920687.7 12699694.1 15155616 9647046.5 12448767.8 9969121.2 13765406.9 14688505.4 15746807.9 11045866.4 12326147.3 17185561 10950186.8 13311723.8 10045693.9 13084066 45280.7 16661438.9 14431042.1 13268424.7 15801276.5 17051627.3 9904433.3 11933684.3 11440277.1 8626094.3 11615421 30089994.7 7838751.6 689.5563_37.7 C04465 alphaalpha-Trehalose 66-bismycolate M+2ACN+2H Unique NA 689.5563 37.7 4 690.1332_60.8 1397480.8 0 0 0 2094070.7 1282131.4 0 3788636.6 0 1375396.1 0 0 1469699.9 1417008.2 626510.5 1199895.3 934969.7 978899.2 816716.7 485180.6 113152.2 646180.9 0 795069.8 1338138.7 0 0 0 1355394 2112635 0 1503690 800659.5 3894983.7 1976765.8 0 898771.3 418442.3 0 936374 1708478.3 1274980 1289234.7 859150 568176.4 1429784.3 2183329.4 1798491.1 0 7129837.5 0 0 0 0 1088689.3 1658726 1135189.7 2010820.9 1620199.9 787776.4 1594288.6 1332668.5 1197132.6 0 1198768.7 1625000.5 1766081.1 1272939.5 1749844.4 1528203.1 1475669.9 1315440.3 872648.4 1547069.4 0 0 1596396.3 1095647.6 1516326.3 1207640.7 1171313.4 1119755.3 1654814.4 0 1313958.1 0 1165523.5 1077006.4 1419755.5 917485.7 1233354.5 1206416.6 0 1427189 1358263.9 0 1152483.1 0 0 9266350.4 0 0 0 0 1393184.1 1116654.7 1334349.7 0 1458162.9 1488945.8 1114961.5 1493791.5 1124057.4 0 1873815.8 872189.8 1273830.7 0 1344500.2 1107565.1 628156.4 1395060.4 1206703.9 0 1283857.3 1530895 2027335.4 1264758.9 1767652.4 0 0 1355568.6 1945321.8 922915.7 1406213.3 1112223.2 8529233.5 0 2790592.6 1578165.1 1102698.8 1126474.5 974038.1 925708.6 1015265.8 1147919.5 0 0 0 0 0 0 350169.4 0 3554743.7 0 1181847.8 0 333442.3 2233749.2 850618.9 2133142.4 1523428 808498.3 2115043.3 2002065.1 2024298.4 1199294.3 0 1873902.4 621790.5 1382397.5 0 0 0 1533948.9 1486347.3 0 0 1957558.1 935457.5 2999913.3 880413 1108791.6 0 178227.9 0 0 0 0 0 252104.9 446559.4 408138.9 0 4834297.8 0 0 0 0 0 0 1414531.5 865159.4 0 0 1411476.1 1487062.4 0 1368187.5 1261853.1 1508876.3 0 585584.9 1157725.5 1590291.1 1218721.1 4645659.6 456529.1 842350.5 1075831.3 1360054.9 0 0 1393478.4 864699.6 2744524.2 2571304.6 0 1260444.6 1112091.6 0 254037.1 902894.4 0 4089867.8 3843935.9 0 718147.3 1552847.6 0 1588990 388263.7 0 0 0 651012.9 690.1332_60.8 - - - - - 690.1332 60.8 4 690.3907_66.7 7000200.6 5052236.6 3938198.3 3756524.5 3290120 8587680.5 3873923.9 5314534.9 3036655.3 3528515 2618952.8 2732068 4022597.6 3622176.2 3772640.9 3818507.6 4147292 3851310 2915398.3 4756629.2 3848926.4 4482514.3 3664479.2 3616558.6 3958556.6 4130128.9 7701426.6 8849489.1 4662685.1 3167747.6 4627870.1 4599371.1 3582338 2522386.3 3668964.9 3518134.8 4562398.4 3900502.8 4132360.4 3852631.1 2617345.9 2852413 4081796.2 3867392.6 2804516.5 3533166.4 4329102.9 4009317.5 4073560.6 3901128.8 4972076.3 4480372.3 4759041.3 5357296.9 3802935.7 3699025.4 3486711.2 4016681.8 5271004.9 4576799.7 4199289.4 3216013.4 3650380.6 3416128.7 3908525.6 3613652.4 4270157.3 3345491.5 4617794.7 3693991.6 3417937.8 3935232.1 3785224.1 3763571 5978819.2 7234153.9 4754647.6 3529941.2 4608773 3507532.5 4647544 11667587.5 3437433.7 3279383.7 3189086.1 4714527.8 3635710 2767745.9 4560045.1 2893131.6 3489324.3 4628529.5 4146556.3 2810182.7 3636123.4 4310804.1 3879212.8 3848944.2 3557844.5 4586804 5247257.7 6323456.1 10770228.8 5411292.2 3662710.6 3324629 3646278.2 4264041.5 4215557.3 4069307.4 3723453.1 3792511.7 4481239.7 4076215.6 3370905.5 2966642.7 3474521.6 3221043.2 3248007.1 3751719.3 4288870.5 4477141.6 3838574.9 4221916.1 3552007.1 4211815.9 3942663.5 3993430.8 3089809.9 3749440.3 3250675.1 3523458.6 4728338.9 3971671.9 3381456.9 3029080.2 3141859.2 1036933.7 4050226.4 3617560 5123718.6 3294187.3 4467244 3544189 5172704.2 4589814.7 5196066.8 4134244.8 4946249.8 4020153 4331019.6 2785438.3 4118016.4 3019562.7 2629111 3255592.7 3711170.1 3730552.3 4135528.8 3949648.6 3641161.1 4034503.7 3345996 3335092.7 3695944.3 3206625.4 3988719.8 4065573.7 3888510 3690187.2 3166969 3662955.6 5170786.3 3533397.5 6111449 3666820.4 4039084.4 4488738.4 8050334.5 3900205 4065966.3 3068394.7 7690471.7 3573752.2 4291027.8 4165914.8 2732495.4 3779005.7 2847744.7 3711809.7 4046631.8 4082107.4 5460023.5 5160645.9 3056418.4 3268074.2 3810453.4 8138699.8 8548174.1 5555048.6 3850119.1 6719093.3 4041251.7 3152797.5 6160247.6 4205021.3 4372517.7 3531371.7 3403198.4 3489657.2 4974560.5 4334648.5 2653013.9 5788312.5 4730088.6 3749013.3 3492132.4 2944450.1 3013827 3923638.5 4561986.2 5464693.1 3437128.5 4029361.6 7922474.8 4430556.4 5444051.5 3492276.3 2586450.7 4446330.4 3340591.4 4127738.6 2901899.1 2889639.6 0 4114979 3321873.6 3296399.6 3114352.1 3722080.3 3854475 4644387.4 4011517.7 3666550.3 6415197.5 5162620.8 2231580 690.3907_66.7 C19147 Piperonyl sulfoxide 2M+ACN+H Unique NA 690.3907 66.7 4 690.4576_25.2 0 0 0 0 1352951.3 0 675819.5 0 0 0 0 0 0 0 1368369.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 740030.2 0 1196920.3 0 1264101.3 0 1202537.6 0 2233446.8 0 0 0 0 0 0 1404836.3 1716597.2 1378362.7 0 1598257.7 0 0 0 0 877207.3 1640474 2669328.5 563552 1607973 1444485.8 1593962.6 2786515 0 477532.8 0 0 0 1350896.3 0 1024288.5 1459910.7 1606012 1671496.6 2170198.3 0 1124658.5 2002509.6 0 1136744.1 1252676.9 1644458.3 1673719.4 2565923.3 1721349.5 1452894.7 0 0 0 0 0 0 0 0 0 2179147.7 0 1370252.4 1470207.3 0 973297.3 1751898.9 1350754.3 1300158 0 2053628.7 0 0 918572.1 1133153.7 1022110.3 0 0 0 0 0 0 2481794.5 3458304.8 2012533.3 751567.1 1216951.3 1714498.8 0 1026374 1181497.4 2433178.1 1255762.1 0 0 1687863.5 835708.4 1354885.6 849740.2 1334704.3 1334774.9 2046036.1 2527150.4 0 0 0 0 0 0 0 1172814.4 0 1571491.9 0 1459217 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6524952.7 0 6490037.5 4815106 4183015.5 5161566.5 9002127.7 5857160.6 12140326.3 3659395.1 2456096.9 1263671.3 0 9412390.9 691.1371_61.2 - - - - - 691.1371 61.2 4 691.4189_26 0 9714446.9 22805695.5 22211955.4 0 0 0 0 0 0 0 2140750.4 0 0 0 0 0 0 0 0 0 0 0 0 0 27931284.4 25803857.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21374521.8 20363541.2 10382178.9 11101359.4 24886767 27059167.6 833973.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24554782.1 23888870.4 1305534.2 0 0 0 0 0 0 0 1121198.8 0 0 0 0 1520337.2 0 0 0 0 0 0 0 23583014.7 22612865.5 13008624 8857743.5 22153327.6 21978524.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20706097.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28250542.4 25179086.9 13693413.1 15835745.2 32809355 21055400.1 1511727.1 1679885.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30960296.7 20499714.2 1660392.5 0 0 0 0 0 0 0 0 0 0 0 0 2053281.6 0 0 0 0 0 0 0 21964087.3 17429370.5 11759990.8 12528178.8 25654105.4 24682265.7 1270351.5 0 0 0 0 1543380.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23740016.4 29011554.1 1439562 0 0 0 0 0 0 0 0 0 1225740.8 0 0 0 0 0 0 0 0 26420758 23237072.5 14506367.2 0 691.4189_26 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 2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na 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 691.4189 26 2;2;2;2;2;2;2;2;2;2;2;2;2;2 691.4612_24.6 0 0 0 0 0 0 0 176780.3 0 0 389122 0 0 1003671.2 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 503686.1 0 0 88953 1445479.9 0 0 0 286388.3 0 0 0 0 0 0 344020.5 422082.1 0 72509.6 0 0 0 195872.4 0 0 1026384.4 71353.5 0 2277997 161465.6 370238.1 116715 503477.7 0 551476.2 0 0 0 0 1954762 466916.3 0 1259212.6 469179.7 0 243637 0 662680.6 581267.4 476596.2 155471.1 0 298458.9 531541.6 276353 744041.4 269490.1 0 0 0 0 0 0 0 476326.2 958103 0 147558.9 205157.3 0 154734.3 299850.4 628416.7 1203384.5 1155549.9 0 30025.3 0 0 0 286248.5 0 0 168680.9 0 0 0 142413.3 191090.4 0 0 145551.6 0 0 345195.3 1285808.5 956820.9 692182.1 0 634493.1 0 1507120.3 0 649515.5 594732.4 1229159.8 0 0 0 0 0 0 0 386092.5 599508.6 0 726405.5 316575.7 0 0 427738.9 83363.4 0 1552997.9 0 0 0 0 0 0 520843.6 0 0 0 0 0 0 0 338757.5 0 0 0 0 0 0 325668.5 122414.3 1429082.7 228049.7 0 0 132850.3 299172.7 0 0 1086000.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2401468.7 1579194.8 0 246166 777517 0 0 0 0 349417.8 427993.5 0 0 0 0 0 0 0 0 0 0 0 0 479436.5 484456.6 0 0 0 0 0 0 348220.4 650439.4 421302.3 0 0 0 0 691.4612_24.6 - - - - - 691.4612 24.6 4 691.5676_25.2 0 1527047.1 2370075.3 2198984 1061577.4 3588346.8 0 0 0 0 0 6154767.8 0 0 2249405 0 2848106.7 2639370.3 0 0 207289.3 0 837798.3 2281506.8 0 2623014.5 1100311.6 0 87838.7 0 0 0 0 0 558892.4 0 0 6608825.2 3515822.1 0 0 0 1484455.9 2022635.6 0 0 0 2337364.5 2055266.9 4030617.1 2275047 1244058 9218539.4 2281819.8 636971.7 710398 292234.6 284619 3221703.7 288756.8 2611124.7 1219607.1 407757.9 294722.1 266760.9 330097.9 6617933.5 5844534.6 345116.4 260119.1 236831 470378.8 290012.4 135198.8 1744907.6 1116680.1 0 717690.8 195684.3 1653907.6 1242610 2366500.3 208722 3513859.2 243966.6 0 309956.4 1825828.3 1551588.4 139113.2 157048.1 141235.8 242930.3 183902 352860.5 132751.5 210923.7 2069835.6 884871.2 2175250.1 1281423.5 1132477.3 1330092.2 0 382131.7 943076 2085277.4 1750423.2 4172634.9 446376.1 2711615.1 9901161.4 1351545.7 462072.7 434778.7 1068286.1 0 7083907.4 435449.3 463798.9 490149.4 4755926.5 0 1421166.5 430631 427257.7 0 738612.3 383406.9 0 0 1513969.9 446386.5 0 435922.3 464470.8 425571.9 0 538720.8 448297.6 447944.4 507141.8 452611.2 458421.1 3769854.8 453671.2 1293849.4 4393217.6 1123685.8 1945125 2545714.7 2087274.4 0 133678.6 4684315.5 193317.9 2327168.4 0 0 0 1160584.9 92635.7 2369139.4 0 4942672.7 0 94369.9 63368.4 0 0 16784.7 41623.1 128252.5 1409036.1 2931637.8 209240.6 97345.3 72063.2 1140642.8 0 1447929 0 9009237.3 591657.8 0 0 0 2450124.7 0 162812.4 0 141069.6 0 291143.3 0 1039513 1800869.6 1005638.9 1682409.7 1008040.8 787818 1448589.1 0 3884442.8 0 1461875.2 0 817271.5 0 1008971.1 2517349.1 8302768.8 0 33873.7 2817462.4 0 858883.5 0 678151.8 0 0 5259857.3 854195.8 0 0 626543.5 0 3464595.7 0 0 0 2708176.9 1518879.3 1034295.7 0 36647.7 2554893.2 0 814939.3 0 5365671.3 0 329375.4 1781461.7 2582186.2 2952597.2 823422.6 691.5676_25.2 C16534 131619-Docosatrienoic acid;(13E16E19E)-Docosa-131619-trienoic acid 2M+Na Unique NA 691.5676 25.2 4 691.9332_66.5 0 0 0 6591987.6 2155379.8 2769200.2 0 2177707.1 7048003.6 3084649.7 0 3377120.2 3425786.2 539693.3 1741203.3 5232767.5 1210821.7 2300852.1 2266081.9 1547041.9 3312923.7 2424389 1778721.1 1199523.6 2671776.2 0 0 2952065.9 11945944 13122817.1 922837.3 1492441.4 0 2901945.3 2494402.6 0 1529739.5 407591.6 2308310.4 1229993.6 630409.7 2415242.7 1525737.5 2895805.8 1864878 1899551.9 1332120.3 2957746.7 0 0 4041880.7 0 0 0 2082279.8 1913629.5 2769482.8 1669884.8 2081072.9 2572028.2 0 4115723.9 2925135.2 2000071.8 2375822.2 2487431.3 0 2950968 1737784.2 2614411 2508749.5 0 2748771.3 1318550.8 0 0 1469610.7 2126311.5 1379705.1 0 1705222.3 2695984.9 5745111.3 0 1810045.1 2350911.5 2874909.8 2537484 1409683.2 4866246.7 2173780.6 2504828.6 2614091.1 0 1670593 1672500 0 0 2290384.5 17646380.2 463058.8 5547946.7 2142747.7 2290651.6 2294331.8 1122069.4 5400564 7250729.8 2669170.2 2713846.2 1821825.7 2249506.5 0 1528276 1585449.7 458507.9 2662210 2761455.6 2271446.6 0 1927041.1 1489879.1 9005664.9 308697.3 3773984.8 595876.8 2095517.8 3995608.8 950704.4 2054158.9 2130759.4 11195292.3 3265691.7 460747 4853073.1 1618944.8 2207898.4 0 11417548.8 2042734.8 735479.3 0 1373579.7 0 1784936.6 2893352.3 0 0 0 2601692.3 0 0 1449403.1 1268566.3 2536830.2 2131879.2 0 1914436.8 2706304.7 33952.7 1847940.5 445880.5 3879146.4 1308630.7 1747390.4 3660686.3 7813482.6 0 0 7261082.5 1360211 2475541.5 7631726.6 0 0 2526353.5 0 0 1842387.4 5059375.8 3759895.7 2303715.7 11819322.8 3953498.7 0 2131296.6 2127774.6 2641468.2 3638803.6 2098040.4 890933.1 2670902.6 0 14820.2 1008112.8 1546440.4 0 0 0 0 3033428.1 467412.1 2989459.3 0 3559209 586816.8 8347082.1 1017900.2 2988499.3 0 0 0 2334181.6 1185395.7 2342440.8 633544.6 2227083.6 2794822.7 1476103.7 3056364.6 1632810.9 9335612.5 0 8314233.6 0 8686185.6 2596826.8 1507091.9 4383563.2 1383397.4 662468.5 0 1071190.1 2517312.9 0 0 0 3395000 0 5158819.7 1393782.7 2330986.4 0 0 2416742.4 0 0 691.9332_66.5 - - - - - 691.9332 66.5 4 692.4215_28.1 0 14872866.1 25014376.6 18619866.5 0 0 0 0 0 0 0 0 0 0 0 0 107232.2 0 0 0 0 0 0 0 0 22176542.5 23306921.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17608004.8 17400694.8 12134567 12211730.2 20797167.7 23366331.4 0 0 0 0 0 0 0 0 1176190 0 0 0 0 0 0 0 0 0 0 0 23704231 19078072.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19676785.6 19896150 11326913 8753236.9 18761346.2 22663232.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21044808.1 0 0 0 0 0 0 0 0 0 0 0 3969258.8 0 0 0 0 0 0 0 0 0 0 27280778.5 24383416.1 19578994.3 14672136.2 33089815.8 16566955 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28778958.2 14462885 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16909371.5 18230183.6 9113102.3 15296951.5 20168181.6 20936777 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7347564.9 0 0 0 27380263.7 20646704.5 0 0 0 0 0 0 0 0 0 0 2474916.4 0 0 0 0 0 0 0 0 26594782.3 22459350.4 11719600.6 0 692.4215_28.1 C15733 Chivosazole F M+H Unique NA 692.4215 28.1 3 692.5263_56.4 0 7743396.9 5717139.1 5504427.1 1965043 1970330.5 1691407.9 1601673.6 1381027.3 2206104.9 2094304.1 1096486.5 1455872.3 1637682.3 1729277.4 1511697.5 2068177.7 2087376.2 2057820.2 1557641.2 1730130.1 2006018.6 1731869.1 1693086.3 2583217.7 6347045.9 6093473.8 4424781.4 2323251.3 2327341.1 1850680.8 2233407.5 1863253 1812443.6 2418990.1 1901365.6 1993005.7 1611572.8 1174064.4 1420538.5 1288705.9 2160286.3 1679642 805852.9 691220.7 1036466.7 1380583.2 1551285 12251751.2 4561711.8 6950648.1 9527769.9 5411092.2 5669258.2 2798840.9 2094252 1081591 1646489.1 2252243 1740974 2277494.2 1686180.7 2313500.8 1470852 1724047.3 1321147.9 2310820.7 1454589.5 1304811.7 1402090.5 1485682 2275018 1273092.4 831088.7 4996641.1 4839384.4 1519436.4 12873400.6 1465332.6 1593871.6 1955279 2012955.7 2177105.3 1563128 1341963.5 2076562.9 1566223.6 1016736.4 1562765.8 2862393.1 1806375.2 718071.1 3494379.1 1833074.1 1226944.7 1544618 2431501.4 4574394.2 4819991.2 4951787.9 8023082.9 6591080.2 7025023.4 2051934.3 1750511.8 1342387 925282.7 1714469.5 3235556.8 1668665.3 1909092.2 1707359.2 1022696.7 1936130.1 2077097.5 1796825.8 1082122.2 737316.5 2345215.3 2195646.7 1796914.6 1823311.1 2054697.2 6285158 1635888 1663801.6 5325949.8 691829.4 1393340.6 1806442.2 1995485.7 2675805 2037434 1781795.8 1980996 1596466.5 1500204.9 0 1852174.6 1405591.1 1338504.5 1085194.4 2619356.4 1678641.6 1845666.7 1418607.3 6522319.9 7190191.7 7991132.9 9217075.9 8495004.9 3806658.4 3325974.6 1689758.6 1509675.6 1229329.4 2190399.5 1775500.4 2555415.6 2123815.8 2907812.7 2860992.2 2584719.9 1857013 2836538.2 3139461.5 1516530.8 1363349.3 2018624.2 1952205 1428510.6 1544620.7 207225.5 6569587.5 5015880.4 1203619 1507474.7 1624916 1433599.3 1958355.2 1982741.2 1224355.7 1717212.4 743150.9 1518191.8 1528303.4 1609965.4 2304327.2 1158124.9 2168215.4 1581065.6 992931.9 766474.4 1650924.2 2683687.2 2254494.8 6203227.9 6954051.3 6919592.2 12243070.5 4190012.9 4399080 1548695.5 2125320.2 1498112.4 1564684.7 2519439.9 1416177.1 1781027.7 1865744.7 1719590.2 1766540.6 3016686.2 1959445.6 1925979.1 1747523.7 1611565.7 1334444.3 1966647.4 1636549.3 1731711.4 2245652.6 4322848.3 3917694.9 1902243.1 1987921.9 2225430.1 1925537 1979493.2 1852418.3 1846816 3038261.8 1947326.7 1788840.6 0 1861226.7 1889033.7 2020086.7 1819415.2 2268166.8 2005595.5 2158563.5 1601382.6 12989595.4 3882900.2 3915461.4 2018460 692.5263_56.4 C13889 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphate;1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol 3-phosphate M+NH4 Unique NA 692.5263 56.4 4 692.6173_55.8 3022825.7 3098260.3 3944529.7 3225807.4 4659330.2 2915088.1 4199363.4 3850545.2 4916666.5 4816937.3 3652212.7 4126859.1 2710450.2 4549029.9 4222800.6 2825759.9 4641669.2 2768905.6 3433279.4 4910647.8 3664582.7 3405838.5 4156768 4381222.6 4163033.8 3802330.2 3030914.7 4020258 3520620.2 4461644.9 4608525.5 5517525.5 4491842.8 5184888.2 3941539.7 2787186.6 3398120 4621971.9 4410723.6 4254922.9 4753508.4 5712060.8 4264044.8 3427539.4 3500412.9 2605185.9 3496729.7 4417379.3 2296972.3 3838881.2 2966755.7 3799097.7 3459609.3 3153584.4 3966578.3 2300155.6 2508241.9 5252217.6 4574993.5 3638935.4 4452342.2 2571442.5 3826844.5 4037700.4 3437250.5 3408256.9 4123306.2 3689457 4553937.9 2859548.7 3859449 4278441.1 2916775.6 4641556.4 3450494.1 3352085.8 3714317.3 3948777.9 4741816.5 3756935.7 3598831.1 4489698.8 2703933 3602821.8 3875408.3 4121388.4 5165825.6 3154071.7 4005134.7 4620389.4 5713006.5 3680128.3 3875656.5 4972592.6 5272493.6 3376741.7 3567665.5 4528400.1 3597611.8 2894692.5 3277241.7 3638222.5 2898224.8 3839877.4 4295406.6 4125518.6 5015222.9 4963329 5571706.7 4395511.2 4287456.8 4312785.1 3923231.1 4630068.3 3500349.9 4017400.7 4793200.2 3745332.6 4154099.5 3439161 3063211.6 4798886.8 3601845.6 3905281.3 4996641.2 3463345.4 3142352.5 2486105.3 3336614.6 4524638.1 4787328 5264187.6 4469048.3 4097286.6 3450492.5 3572597 3550072.6 0 2806865.6 4724633.7 3753215.1 3264635.6 4143071.2 3203140.7 3511896.7 2318178 2823526.7 2919869.7 2759702 3597360.2 4268274.6 2466685.1 4497135.5 5062676.3 2403897.1 3449503.8 4662473.3 3903346.6 4294540.5 3338193.3 4462459.4 4143971.8 4997350.5 3098949.5 3192112.6 4009140.4 4624344.8 2588767.3 3421796.1 5662886.7 4299700.4 3450230.2 4107927.6 4564021.4 2484492.6 4720253 3468324.6 3921828.1 4060629.5 4761028.4 2984022 4019154.2 3977944.5 4858718.1 4089561.7 3506830.1 4413372.9 4200327.9 3453816.3 3696754.3 3622343.6 3941447.5 2228616.9 4637777.4 5122564.4 5146500.4 3393595.5 3650748.9 3256756.6 3025103.9 2888896.5 3346772.6 3549085.5 5755228.5 4108029.6 3105048.3 3282960.4 3193654.7 3496488.7 3889516.6 4500290.7 4111740 3855498.2 3943755.7 3140620.4 4222591.6 3687655.6 3244992 4313421 3807098.5 5332122.9 3612597.6 2412357.9 3275147.9 4575387.9 4744331 5188268 3801546.2 5049137.1 4092335.7 2409302.1 3902306.1 4562457.9 4840330.2 0 3962397.5 4091195.2 4276003.6 3664817.9 3939943.9 5095135.8 4928274.7 5215656.8 3771899.7 3967423.7 3443029.7 4366345.1 692.6173_55.8 - - - - - 692.6173 55.8 4 692.7094_57.5 1696388.4 0 1192304 0 2677486.2 611889.1 0 3521573.9 0 0 341552.8 686803.2 1842656 4200168.1 0 0 499534.3 1489676.2 708175.7 0 1754845.9 0 1115234.1 1808807.9 2307076.3 0 0 0 1515343.1 2054526.4 0 2084753.2 1281982.6 0 2496930.3 1296376.8 1863071.9 2369838.7 0 1845343.2 2250703.8 2627853.6 1472580.9 2683412.8 1521725.9 1433866.8 2917297.2 3179524.3 0 0 1965618.4 1143475.4 0 1139860.3 2186721.2 1613927.4 1855803.1 1679443.5 888173.5 513672.4 1733030 0 2372419.2 3484641.5 0 2479809.2 2841573.8 1424083.8 2310364.7 0 941771.1 2335568.6 1258113.3 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1226532.9 1783888.4 750591.1 0 0 2283565.4 0 584571.3 2300920.6 5303100.9 0 0 618937.1 1305838.7 1109696.7 1118808 593492.8 0 794672 0 5271366.2 710759.4 421362.6 706023.6 849391.4 1550625.8 3167694.2 839149.2 3772325.9 3276734.5 5817158.5 5571327.6 6105030.9 2609762.4 2117662.9 0 2339129.2 1542636.4 1052847.1 0 1353710.1 1194287.6 652399.9 912943.4 1149258.9 1442476.4 0 731384.4 1623554.5 692038.2 1144770.6 1338870 0 902874.4 0 4737372.8 2669598.7 0 1609171.1 650355.9 272530.1 1214115.9 209035.7 3563614 755419.9 5468709.1 1346367.7 0 0 0 1762860.9 1462140.2 1508092.5 1606951 0 1601059.6 2026282.9 588354.1 4677829.7 4171310.8 4845317.4 2209525.3 3003118.2 1809862.3 905821.1 1039566.9 923621.4 0 0 863806.3 0 0 1932368.5 898368.6 1577559.5 1740204.3 3727831.4 2319787.4 3050034.8 0 1682413.2 0 8933097.1 887507.6 2595994.4 2689499.7 0 0 0 991218.6 0 3169501.8 1102589.6 2039994.9 1831548.8 5822238.8 0 0 729843.7 0 0 938379.6 0 1286401.5 464634.9 2550234.1 3107749.3 3518087.9 0 694.5244_56.4 C15140 33-Difluoro-17-methyl-5alpha-androstan-17beta-ol 2M+ACN+H Unique NA 694.5244 56.4 4 694.6137_55.8 3855352.3 4182769.1 3677289.5 3747100.2 5580049.6 6312556.7 5613344.4 3434043.9 5576358 4308941.9 5631509.5 5107175.2 5984552.1 6103260.3 5745690.8 4862605.6 5637272.5 5025059.6 4557016.9 4822776.7 4549207.3 4974631.4 4238668.3 5108782.6 5498123.5 5673465.8 4179489.7 3936907.1 5410384.7 5685055 4094110.9 6514284 5229447.5 4588358.7 5270851.8 5207751.8 5479235.1 4477805.1 4540541.2 4163556.7 5774280.3 5918396.5 4878566.6 5221609.5 4804989.9 3368660.4 5614060.4 5301921.3 3944591.5 3963046.3 3754902.5 3635607.6 2606043.4 4004689 5106981.4 4680838.9 5730360 4858640.3 5759339.1 4828598.9 4955094.8 3998338.5 4632247.6 3800168.6 4355953.3 4302505.9 3976078.5 4784159.3 5259227.2 4964080.2 5242962.8 5514879 4926640.9 5265266.5 4078882.8 3939811.9 6034445.1 4673042.7 3886699.3 5329826.8 5738242.7 5640806.3 4122073.9 4873868 4714612.8 5217679.1 5726321.3 6134485.5 5633323.9 5040270.5 5153336 4985840.8 4261219.9 6631303 6170701.5 4751647.2 5522208.7 4614683.3 4331625.6 4266650.6 3695079.7 3791127.7 4091633.8 4941412.4 6050108 4820334.4 5659026.1 5047862.9 5219303.3 4477885.3 5700743.8 5185726.2 4148840.3 4696158.3 4171693.2 4733192.4 5421818 5749673.3 4750628.3 4595285.3 5739040 4849553.9 5535562.9 4032006.4 5901289.8 6034681.8 4981889.4 4251788 5037443.2 5411817.9 5618371.5 6162425.1 5497654.6 4937862 5462869.2 5614270.3 5859913 0 5304063.7 4754930 4196698.9 5879845.9 4952640.3 4982904.4 5210253.8 3992982 3137073.6 3409315.2 2886386.4 4001338 3556005.5 2565604.8 4571103 6639433.9 2987124.2 6153280.1 4937208.3 4976258.7 4748445.8 5521775.3 5930715.5 4906419.2 5739355.2 4903853.8 5515367.8 4633409.2 4882541.1 5191546.5 5267188.9 5237041.9 5398579.1 5312769.5 4019573.4 3606199.2 4316073.9 5879708.3 4210408.4 5322374.3 5350199.8 4980463.4 4612783.9 5375969.8 5553340.8 5038797 5602652.9 4777232.5 5222597.2 5407221 4958138.7 5641873.2 5295042.9 5050022 4401008 4588004.8 5243411.4 5860446.6 3517281.3 3930303.6 4097405.7 4144232.2 3338426.6 3245017.5 5555103.6 4922843.1 5341221.4 4532436.1 3957438.5 4439290.4 4451417.8 5617113.2 4984100.5 5858182.5 5274592.1 4695535.1 4940067 6138746.9 4642814.8 4000088.4 5448478.7 4898609 5856968.2 7414764.9 3921960.5 4307265.2 5488388 5362911 5173250.8 5158280.4 5262738.4 4859031.5 4968695.4 4902484.5 4646847.8 4578095.4 0 5257496.5 4972473.5 5403726.5 5698664.3 4938048 5977768.9 4224932.7 5836674.4 3769493 4371630 3376403.5 5428854.4 694.6137_55.8 - - - - - 694.6137 55.8 4 694.7061_56.9 1278720.1 0 0 1201630.5 1745179.8 825132.3 1593652.6 0 0 0 0 7076334.6 0 707453.7 0 2315885.9 0 0 0 1421727 0 0 1738539.5 0 1103340.2 0 0 0 3467541.8 366221.4 0 0 0 0 0 0 0 1973382.6 1361619.2 864941.4 1568509.4 436084.7 0 2698063.5 1198942.9 0 1913492.8 1793758.7 0 0 1429475.5 897844.3 0 0 2988581.4 2437150 2556912 2150024.6 0 0 884064.2 0 536326.2 0 1244504.8 1013392.4 1217789.4 0 0 0 0 537589.7 2287540.1 1606458.4 2481275.1 0 582892.1 2125202.1 0 1190026.7 2707414.7 0 2174903.9 2492878.1 410275.4 2130175.8 4623890 825020 1322915.4 0 1064751.3 1937814.3 0 1492363.1 1730373 0 0 0 891926.4 627393 0 0 0 0 1980134.1 1394034.9 1382275.1 1643726.3 1876035.6 0 0 1663838.3 1099716.2 1459050.7 1344571.6 1523641.8 1732980.7 0 0 1061343.8 1495442.2 0 512748.2 2189280.2 1877492.1 992694.4 1376553.6 644874.2 0 0 0 1805881.9 2365889.3 1386971.8 1259278.9 0 1265134.5 8912006.4 0 2071714.8 1027256.5 1147412.3 1983565.6 1845107.5 992077.6 0 0 2743306.3 1784208.6 0 0 0 0 0 0 0 1758112.5 0 1254777.8 0 0 0 1554450.5 1696257.3 0 1433582.7 1085960.4 0 0 0 0 0 0 0 0 1540042.2 0 1235085 864016.8 0 0 1551903.7 0 1510824.6 0 0 0 1437137.1 0 2223501.1 1436810.2 0 1428682.9 0 808248.6 0 1812133.5 0 7191614.5 909631.3 0 0 0 0 0 0 617999.1 0 3566585.4 0 0 0 0 0 1401363.1 0 1438614.4 0 1253667.7 0 0 3419897.9 2896412.7 696561.2 5105822.3 0 0 0 946109.4 0 549114 1085209.7 0 0 0 1439487.9 0 0 0 2062608.4 0 0 0 0 0 0 1078259 694.7061_56.9 C13863 23-Di-O-phytanyl-sn-glycerol;Archaeol M+ACN+H Unique NA 694.7061 56.9 4 694.83_65.7 20440959 8226427.8 10912285.7 10606781.8 13207763.9 14587922.1 17797860.8 12979636.6 17482836.9 14945966 17743382.5 18058652.6 12044788.3 17129611.9 17507433.5 15500945.4 13846269.1 15554827.2 17429101.1 15652311.3 16518030.6 16370788.6 13487187.4 19614104 17713140.2 11095826.2 13083980.2 13934749.6 13507128.1 16750254.5 16487762.3 12780697.5 16640201.1 13985905.8 16529833.6 18796021.2 17614343.4 14954458.9 15338637.4 16258500.5 19789597.8 16383001.6 15000584.8 13687077.3 15457984.9 16636673.8 15418404.5 13174512.6 11735612.6 12277888.1 3647714.1 7269366.6 12131747.9 7343037.8 17587711.2 17026799.3 15521958.3 17042424.8 17155315 14159966.8 15692116.1 15452627.4 15832632.9 16067671.7 13736612 20405325.4 13033414.6 17647558.6 17940600.6 16327766.7 17926961.1 14861916.4 17005589.8 16720722 8555804.4 12984815.1 15355736.4 16122320.2 13401237.3 16207799.9 14437551.6 16439645.4 18424943.9 14945470.1 16973604.4 14102352.9 18145273.7 16374372.8 16601077 15008537.8 17838990.8 13733024.7 14291776.5 18135262.8 16080617.5 13384683.7 15048474.7 10467675.5 12969648.5 4708169 6231542.5 13419621 12358253.6 16002989.2 14442812.4 13158844.1 18830677.4 14738378 16340830.1 15376175.8 16527274.1 15289725.9 16422384.5 16181757.3 15747666.5 15680767 17174508.5 15073982.7 16578013.4 15710034.4 14863022.3 17015052.4 16585347.7 12032504.5 16520587.5 15883886.9 18091535.2 15229030.8 14998357.4 13057821.1 15586793.6 17372052.7 16173346.8 18078960.1 16687303.8 18294066.2 15497813.6 6464951 17638184.5 18546030.4 13607428.2 17344654.5 13839062 15150064.2 16137506.5 16573760.7 8430866.9 7810936.6 6187707.8 9699763.5 11177222.7 10462337.6 13405187.9 17266569.4 14247677.1 15315942.9 16259144.3 14154610.6 14277273.9 16247570.3 16093897.1 16262143.4 17251261.1 18744108.9 19458442.1 19003027.8 17514931.4 15379353.2 17046783.7 18967818.6 13514977.1 17513663.3 17952742.2 7770494.3 12028175.8 18826296.6 17272529 16525144.2 17158801.2 14575946.2 17273832.1 15129559.4 17244080 15337074.6 13624417.7 13448758.3 15436939.9 14927992.5 14296531.9 15293228.9 16220322 15749215.4 12643104 11171999.7 15514212.7 15785034.5 9836759 0 4028565.3 5158844.5 12997631.1 10480531.9 15318695 16638758 16700337.8 15840580.8 14421264.1 18110008.6 18169535.3 18637534.4 15361722.8 16716245.5 15919047.6 18618254.3 17405606.4 17071558.2 15100253.1 15123234 16343797 18531233 13360845.4 13713825.9 10734484.5 10940116.5 15767853.5 16300607.2 15880711.3 14378180.8 17381026.3 17178929.1 13840755.1 13541811.5 17448129.7 14636511.7 0 17148718.4 14690341.1 13591564.3 16324587.6 15220763 16894980.9 14148724.4 15747391.1 11557326.6 11821418.6 3951049.8 18010573.3 694.83_65.7 C18754 Captafol 2M+H Unique InChIKey=JHRWWRDRBPCWTF-UHFFFAOYNA-N 694.83 65.7 4 694.9025_59.4 0 0 0 0 1278910.6 0 0 0 0 0 0 0 789630 654373.2 0 626860.7 0 0 817107.9 2015183.3 0 0 0 0 0 0 0 1499496.8 0 1918192.5 0 0 0 0 1969767.2 0 0 1639340.1 1559483.4 0 0 0 0 0 0 4018301.5 0 2710949 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2187031.3 0 0 0 0 1024534 0 0 0 0 542860.2 0 2209566.1 0 736992 0 0 3046673.3 0 1384366.9 0 0 0 1107288 0 1434641.8 0 0 0 0 3210775.2 0 0 0 0 0 0 2301585.9 3242886.5 1732218.1 0 895690.9 0 0 0 762469 804569.8 660855.5 0 0 3177274 418800.7 2826170.3 868327.6 0 2322301.5 1719015.6 0 1324603.4 0 0 0 0 0 907669.5 0 0 0 2701862.4 1177395.5 1210628.5 0 0 0 0 0 0 0 878705.6 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 3100101.7 984138.3 0 0 0 0 533373 1294151.3 2477734.5 3413815.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 673609.4 0 0 0 1636676.4 0 1317301.4 0 2462630.5 0 0 1351128.3 0 0 3845904.8 1052936.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2392239.1 911102.7 0 0 0 0 0 0 0 694.9025_59.4 C20497 N-Acetyl-beta-D-mannosaminuronosyl-(1-4)-N-acetyl-alpha-D-glucosaminyl-diphospho-ditransoctacis-undecaprenol;Und-PP-GlcNAc-ManNAcA;Lipid II M+ACN+2H Unique NA 694.9025 59.4 4 695.0679_60.1 0 0 683345.3 1036141.6 741922.9 1382368.4 2339347.4 2099430.9 1706830.6 1005539.4 2633671 1941332.6 1439675.5 1822321.6 2237261.3 1336559.9 1216125.2 1302065.1 1362538.5 922009.8 1139012.7 1598760.3 1415936.8 2201098.3 973382.4 1171684.5 1530695.1 2858085.9 1341665.4 1920900.6 1112566.5 1630560.3 1300663.1 1334162 2237330.7 1459944.2 1239784.7 1379477.6 2412788.8 508455.9 0 1527005.3 834209.9 1142217 1867184.2 1552368.3 0 0 985872 1375924.1 0 0 1179570.1 1155088.9 1625649.9 986210.1 1086310.1 1220002 1849208.5 2224791.5 1860062.7 2696268.3 2049775.8 2343267.7 2009767.6 939101.5 1054924.6 2145649.6 1141443.2 1974507.9 1581254.8 0 1913504.7 2219718.9 1173101.1 887022.3 1663433.2 1774359.3 954816.5 1138746.7 920361.8 2445786.6 2091046.6 1680496.6 1481309.9 1592771.4 645390.7 1199311.2 1462804.3 1509917.5 1736764.4 852344.9 754689.8 1166396.4 0 1898799.3 0 631483.1 835105.8 0 0 1078237 918254 2810585.7 870793.7 2231240 980049.2 688015.3 0 1626950.2 1960109.7 1833369.9 1799621 1540013.1 942540.7 901963 1409336.6 1973457.7 2017606.7 555475.1 1705184.3 2053278 1173565.5 0 754212.7 1046678.2 1401075.3 1819086.3 2220390.3 1922223.5 1752187.3 1077051.1 0 1325452.7 667451.7 2203726.8 2274037.7 0 1833620.1 0 1827981.9 1442856.8 1973791.4 1203113.3 905625.7 1773963.5 1107127.6 1433100.6 0 0 901343.4 0 1477500.5 1683919.8 0 2091444.1 0 2115827.8 934815.1 0 0 0 1609648.8 0 979645.3 2206201.2 0 0 2934315.2 1797948.7 1610731.6 1324365.4 1476375.6 807269.7 0 1612856.6 0 2055317.8 1454595.6 1655010 1407974.4 973692.3 1526939.9 1191236.9 1803290.3 851470.2 2863494.9 821658.8 2004498 887483.2 972094.4 2069728.5 1705398.5 1383936.9 1363098.7 1659878.8 1566213.3 795665.7 0 0 986370.8 673571.3 1348907.4 1743391 2450413.8 2143115.7 1812536.5 2367682.8 2883273.7 608346.6 1291674.6 1547399.4 1528171.3 1996114.2 1328787.6 1749417.4 1250731.2 1556874.9 0 1211058.3 761124.6 1117568.7 1707991 684919 1398867.2 1220789.7 1936098.3 1919901.3 1999026.5 1044583.8 1474887.1 0 1483824.4 1201042.1 0 0 923416.9 2736191.2 0 994700.8 1374762.5 1323950.7 1571946.9 1798174.3 0 0 0 695.0679_60.1 C08726 Peonidin;357-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-benzopyrylium chloride 2M+Na Unique InChIKey=OGBSHLKSHNAPEW-UHFFFAOYSA-N 695.0679 60.1 4 695.1928_77.6 5833889.1 721668.3 1354855.8 1178902.5 1676976.9 718744 1872789.8 1398609.2 2313894.2 0 1077610.4 1573934.7 1430917.2 1315030.7 1548506.2 1628269.5 1537929.8 1622628.3 1486746.6 1023410.1 2305033.3 2253678 3029330.5 1648258.4 1453886.5 830862.6 699874.5 1614021.1 1988722.4 1178879.6 1568072.1 1219103.2 1678191 2181279.2 2535632.5 1614189.2 1196123.6 1928868.4 1778765.7 1447076.1 1099040.9 1658001.3 3938702.9 1932514.7 1837948.3 2880014.8 1533668.5 1021665.3 847647.6 926748.5 625679 0 0 0 2876239.1 3834438.5 2633400.9 1893406.2 1755152.2 1742505.9 1602511.9 1581076.2 3789833.8 1816452.7 1363553.7 1368863.6 1070956 1641802.8 0 946979.8 1170547.5 1544550.4 1062505.2 5378184.4 0 931254.8 1194140.8 2161901.5 1725786.5 2063447.2 1285148.5 1173810 3975078.2 1389455.1 1157709.3 1100405.3 1550476.6 1551966.2 1524616.8 1484647.7 1734685 1477876.6 1607808.6 1706677.3 1176952.7 1408852 1729756.9 915374.4 974025.1 891436.1 688801.9 1095459.7 1026091.2 1824783.7 1997728 1957129.2 1075483.2 1287382.2 3056783.1 1240705.4 1943489.5 1882147.6 1421511.8 2038107.1 3519231.6 1726437.3 1496331.7 1497841 1857174.3 1422944.7 1612080.3 3164353.6 1094209.3 1023945.6 1753672.1 1255876.8 6464916 1147713.1 1465052.5 1075658.8 1673339.1 1548647.8 2053298 1400082.6 2747292.1 1263965.9 1140258 0 1371454.4 1446593.7 1533922.9 1615054.3 2023838 1689683.3 2178841.3 1826224.6 962406.9 1132616.7 1069374.7 545767.8 1832892.9 532609.2 6548130.2 906603.6 1726716.7 1978600.8 873616.7 1842845.4 1616564.6 1770592 1722559.6 2160884.5 1967060.8 1454112.2 1739671.9 2574380.7 1244926.7 1522659.4 1460198.8 1599982 1668966.4 1355381.5 1706209.3 891093.4 636186.8 3241072.5 1438376.9 1568562.6 1020274.6 2006195.1 2091495.9 1892856.5 1470389.5 1784382.6 1398198.3 970528.7 1899783.6 1854793.3 1814109.3 1894998.2 1622723.8 2213435.5 1272558.4 1957782.6 1810040 1091107.2 1282783.9 1407416.7 450931.2 137461.2 477902.3 228380.9 2755700.4 1833920.4 2500281.7 3402349.2 2679887.9 1700244 2289364.9 1618034.8 2460002.9 997397.5 2515146.7 2401056.9 2178321.9 1094088 1714295.6 1958184.9 1634072.3 2312144.3 1598492 2396236.5 607270.9 322824.7 2583619 2089198.2 1865867.1 2163892.3 1688077.7 2171053.6 1916278.6 1462717.5 710415.1 1026968.8 0 1331846.9 1704692.2 1418421.5 1523243.9 1714194.9 2656319.2 1708070.9 1960560.8 757327 672424.8 331969.9 1384866.8 695.1928_77.6 C06895;C08541 Cephalexin;Cefalexin;Bougainvillein-r-I;Bougainvillein-v 2M+H;M+H-H2O Multiple InChIKey=ZAIPMKNFIOOWCQ-UEKVPHQBSA-N;NA 695.1928 77.6 4;4 695.4134_24.1 0 0 0 0 0 0 0 0 811672.7 0 0 0 225658.7 0 0 0 0 0 0 0 0 0 228143.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2217789.1 537301.3 380945.5 0 285503 332529.4 467804.9 0 0 309339.3 0 0 0 0 0 0 0 409634.6 186193.9 0 0 389142.4 209749.2 0 0 709670.9 508138.3 0 0 132766.9 267738.8 574517.4 0 0 355206.9 0 224348.2 0 0 266084.2 0 393310.5 0 0 0 627555 172987.4 0 143834.5 0 970607.6 585039.2 544121.7 2800015.2 116506.9 243366.1 681766.3 75556.6 902755.5 0 0 0 0 0 0 0 1417189 0 1614212.7 0 242513.7 748690.1 195086.7 464235.6 159639.8 0 518063.3 0 515272.5 232314.5 0 641930.8 430871.3 108362.8 0 91955.6 0 0 0 451093.9 1316953.7 0 329148.9 941413 0 1128328.2 614796.1 791417.4 1291484.4 947183.2 0 481650.4 0 984686.4 0 289866.5 337689.2 174037.3 196429.4 0 0 0 0 0 0 0 292985 0 520142.3 520819.5 0 690167.4 265162.6 124273.6 220720.8 271893.5 292093.6 0 0 173448.1 0 0 111746.6 0 384111.9 79405.1 0 0 0 140559.7 345421 0 734471.9 0 0 0 0 349658.1 2421425.9 1322200.5 467677.8 0 0 261283.8 587756.6 94645.5 0 161831.9 0 0 0 0 0 0 0 0 0 0 325233.4 0 0 0 128651.3 269583.4 0 266018 310917.3 0 176302.8 0 0 919377.5 253691.6 0 0 0 0 0 414478.9 0 1897074 198053.2 0 0 193228.1 331777.3 243748.3 0 0 260791.6 0 1950157.6 114587.6 473501.7 403617.6 438209.5 0 0 0 0 695.4134_24.1 - - - - - 695.4134 24.1 4 696.4767_54.8 0 5899488.3 3093328.6 3286068.9 0 2795100.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 984334.8 0 0 3514090.6 3485657.8 0 0 1568402.3 0 0 0 0 0 0 0 0 0 3274983.1 0 0 0 0 0 0 0 0 3083340.9 3057501 6777300.9 6787682 3354113.3 3163205.3 0 0 0 0 0 0 0 0 0 0 0 0 0 2322972.5 0 0 0 0 0 0 3450894.4 3012741.3 0 0 0 0 0 0 0 0 0 0 0 0 0 1867242.7 0 0 2398938.3 0 2670917.3 0 0 3030351.1 3122005 5490682.1 7307245.4 3258518.4 3470726.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3579324.6 0 0 2069450.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2941067.5 3285499.1 4481435.8 5313491.9 6282644.9 2436497.6 3119845.5 0 0 0 0 0 2234513.1 0 3452278.7 0 0 0 0 0 0 0 0 0 0 0 0 3996125.3 2665972.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1953347.9 0 0 2256535.5 3163463.4 3611166.8 3867916.1 4518808.2 3285336 4563577.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2909120 3187814.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 406869.1 2450672.5 3636140.7 0 696.4767_54.8 C20623 Caldariellaquinol M+ACN+Na Unique NA 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3608075.5 5132338.8 0 5622571.2 9031995.1 4870179.5 7197149.4 9550222.1 8011567 4992526.4 5445607.1 10294209.9 11248379.1 12354748.8 3314414.1 8880871.6 3333550.5 7699637.8 7832065.4 7059590.4 5510562.6 8004697.4 6894687.5 4151098.6 6629680.3 7098018.1 9051199.4 4531843.1 4814706.8 10289681.3 3272670.7 7138218.9 6471558.5 6231611.6 3227590.4 10854194.2 4781284.2 9657336.7 7913744.1 4718837.1 5815630.7 6478227.5 4312164.4 7712243.5 7180091.9 6409339.2 9766292.8 3805763.2 4547931.6 6943757.5 2974517.5 7495261.3 4120324.1 6947485.1 6760669.3 0 5905223.2 5186281.7 10887565.4 4650252.4 4652520.7 8394347.3 3990732.6 6837549.9 8346231.8 7489445.2 6632675.9 6249503.4 697.214_48.2 C12032 Clorobiocin;Chlorobiocin M+H Unique NA 697.214 48.2 3 697.3357_24.6 0 0 0 0 0 0 0 0 0 0 680174.3 0 617221.5 613584.6 762127.4 0 0 585635.6 0 758437.8 673600.2 0 548802.9 0 650882.2 0 0 651188.9 630585.2 912687.6 811332.5 561912.6 4628443 0 858236.8 772940.4 586932.9 617164.6 628436.6 744510.2 0 768788.1 654637.6 725820.8 0 637553.6 0 538878.6 0 0 0 0 0 0 603965.8 505553.2 685484.8 478952.6 511190.4 403780 596436.7 675327.9 447493.9 645959.9 1221700.4 1229007.4 596311.4 495670 731670.5 4714253.5 581972.7 548762.1 278402.2 670096.3 0 0 439701.2 0 1601014.5 2084284.2 436624.3 359050 1369500.9 490534.5 0 500285.8 608611.5 771236.5 569037.6 522006.9 516653.1 569887 822514.4 1438374.1 268118.5 872128.2 528594.5 0 0 691287.2 0 0 0 454957.4 2167619.8 1266157.5 1597624 1180641.5 435077.5 545746.8 852325.7 448068 982379.5 1901408.1 1189295.7 912998.9 839693.1 360820.7 1366160.8 831318.9 376574.8 750814 666448.4 0 1674269.1 437218 2609464.3 856018.8 38380.6 32238.6 137016.5 408019.1 242924.6 574002.8 1020533.4 2322140.1 874296.2 0 390285 142364.3 569468.7 450358.8 131728.3 249070 721526.9 646787.6 0 0 0 0 0 0 207861.6 0 0 1042047.5 214973.1 655684.9 0 1216863.1 1021544.7 918103.6 425819.8 1348534.1 1807278.1 2437885.3 593780 381079.8 70468.9 889655.6 805810 440317.8 328559.3 0 0 0 1202579 314838.1 649070.3 2835839.7 1167980 589838.8 1293040.3 272995.9 1637878.9 585337.2 2153208.8 953813.6 792594.1 550994.7 172310 1379335.9 387688 597741 891995 317074.2 0 0 0 0 0 0 393 1418784.8 773649.8 858780.3 940402.2 913306.8 235006.5 229512.2 2064897.9 0 650300.9 913611.3 452518.9 1314071.1 729555.1 1214054 1379995.6 1541864.8 616212.4 199118 0 0 301620.6 389263.4 1569761.2 0 1421809.3 1057861.4 2807152 647140.8 684127.9 1686718 0 543330.9 191945.7 1327686.6 802361.3 1148294.7 436266.3 1604535 1298958.5 0 0 41255 440331.2 697.3357_24.6 C02993;C12247 Kyotorphin;L-Tyrosyl-L-arginine;Rifamycin W 2M+Na;M+ACN+H Multiple InChIKey=JXNRXNCCROJZFB-RYUDHWBXSA-N;NA 697.3357 24.6 4;4 697.3968_66.3 0 0 6926864.1 276058.7 1813365.8 0 661021.6 3835749.1 940838.4 2336838.2 0 4388038.1 475993.3 1265919.4 8974526.4 256219.9 0 989623.2 0 0 882425.6 0 0 2297499.5 0 0 3896410.5 0 0 203346.8 5797212.5 0 0 2260159.9 2199336.6 3073338.6 1976355.3 1548352.4 0 358717.5 272714.8 508350.2 416246.8 4115244.1 417356.5 0 1546713.1 0 3492668.1 0 0 1804941.3 0 0 1851669.4 946128.4 0 3670502.5 1005017.9 2886017.7 0 916529.2 0 0 0 0 652595.7 1276004.8 0 0 2779546.8 0 650414.8 0 0 3258555.4 0 3925681.2 0 7049224.3 1520783.4 2600138.3 0 1737226.5 282428 580056.8 2088298.5 1950089.2 199534.2 0 0 0 227540.8 4661976.1 688674.7 0 0 0 0 9470912 474558.7 0 0 2784657.4 1694901.5 0 0 1852891.7 1355378 660230.9 0 1846787.1 0 0 0 0 0 1609981.1 0 1415690.9 0 0 565615.1 2781563.6 618923.9 3036232 0 1250177.7 0 2013050.1 1780935.3 0 0 0 0 3126353 0 0 497676.2 0 1025850.6 442478.8 0 1210459.2 3146445.6 625288.6 9618472.4 0 0 675947.7 0 0 0 2380566.2 9829928.8 0 0 0 1362272.9 833825.4 0 0 0 0 2428916.3 0 689727.6 0 0 3941604 1437450.9 1663110.5 0 355471 800928.2 0 417739.9 0 2508068.2 0 4218930.7 0 0 0 0 0 2081530.1 841520.8 2649675.5 999990.8 884115.5 0 0 1103923.8 1563454.9 0 0 0 0 2398358.2 0 0 0 0 1044199.3 0 9768908.1 2989229.2 0 452323.1 1000490.1 422630.1 1508843.6 1245779.3 2468219.2 533914.9 0 2822516.1 765614.2 602221.8 6704066.9 737007.6 0 4154630.4 0 2416113.2 0 532446.6 1778460.2 2769232.6 0 1279626 0 0 0 0 0 0 0 699394.3 0 0 2700513.5 905088.2 0 0 0 697.3968_66.3 C06938;C07475;C11957;C11965 Danazol;Lobeline;(-)-Lobeline;Avermectin B2b monosaccharide;Avermectin B1b monosaccharide 2M+Na;2M+Na;M+H-2H2O;M+H-H2O Multiple InChIKey=POZRVZJJTULAOH-LHZXLZLDSA-N;InChIKey=DECIPOUIJURFOJ-UHFFFAOYSA-N;NA;NA 697.3968 66.3 4;4;4;4 697.6534_26.2 16767036.5 17556708.2 0 0 11611183.1 7173428.6 0 0 0 0 0 905284.7 0 34029051.6 0 0 3272357.1 0 0 0 2917448.4 0 2326482.4 8851732.3 0 0 0 0 0 4392541.5 0 0 0 3891007.2 0 0 0 5504731.6 2113061.7 0 19238172.7 0 0 0 0 0 0 22777159.2 0 0 0 0 0 0 6437202.9 0 18993097.2 2381865.8 39808054 0 0 0 0 2821957.9 0 0 8386005.4 0 7325326.3 0 0 0 0 0 0 0 4907215.8 0 9402021.6 11672675.1 38786911.8 16668872.7 7335932.8 2621374.1 1046466.4 0 0 0 0 0 5165061.6 0 972417.2 1246681.6 0 0 5538339.8 0 0 0 0 0 0 0 4702607.4 0 0 10311019.1 3509297.3 0 0 0 0 0 0 0 0 0 0 0 2438760.4 0 0 13919854.9 0 0 0 0 0 0 0 0 2677337.6 0 6016457.8 0 0 0 0 0 0 0 0 0 0 0 39023975.2 28916008.7 0 0 16954918.3 21557693.3 5250793.9 18948566.2 0 4138238.6 0 0 3184780.6 0 0 0 3160596.5 4941154.7 0 0 0 0 4641514.7 0 3857034.4 2614710.2 0 0 0 3788588.7 6126583.3 3175830.5 0 24575941.4 0 0 0 0 0 0 0 0 2856568.3 0 0 4146077.4 0 0 0 0 26534741.1 49542289.1 0 928217.8 0 0 0 2070457.3 23459435.3 0 0 0 0 2573305.7 21833063.6 0 0 5689044.3 0 0 0 0 0 0 0 0 30517927.1 25758298.6 0 0 0 0 0 5128219.8 0 0 29124989.8 0 0 0 0 0 0 0 0 11846267.7 0 12524706.8 21249096.7 0 1182215.4 697.6534_26.2 - - - - - 697.6534 26.2 4 697.8477_65.6 4207248.1 5652393.6 6621782.2 5308949.9 4466202.5 5745289.7 5609766.8 5431965.1 6436052.9 6371055.8 6248650.1 6189750.3 5952342 6071992 7323462.5 5745165.1 5901509.9 6096525.1 7525702.9 5785446.5 6854383.4 5741676.8 5356590 6614222.1 6525913.5 5977781.7 5513703.1 5519289.5 6055230.7 6532057.4 8586327.4 5089732.4 7248517.3 7864154.7 7008049.2 6377328.5 6552597.4 5839872.8 5251299.1 5901645.4 6236055.1 5517476.8 5946590.4 4675905.6 5449927.7 5262437.2 5247367.7 5009095.5 5686020.6 7549070.8 3758241.3 3652059.1 6012412.4 4626237.5 6473229.7 6270882 6271693.5 6527201.6 5686479.5 5050198.3 5887053.5 8200318.1 5790080.7 7406624 5636248.4 6978031.5 7212347.6 5590587.1 6452726 7052312.2 6162378.6 5925323.9 5675746.6 6773118.7 4495066.5 4951748.6 6070825 6187547.5 5677449.5 6301435.4 5446595.9 5571447.4 7357981.4 6057735.2 5657225.5 5043052.5 6653150.6 6705037.2 6323940.8 5895357.6 5513252.7 6384103 6378117.3 6114137.9 6605988.4 5301413.5 6699294.7 4848582.7 5325345.6 3730690.6 4270275.3 5293276.1 4811255 6224524.1 5854319.7 6077899.2 6405900.3 6519512.4 6024703.7 6291752.7 6153918.1 6153963.9 6263723.9 5604125.3 6318872.4 6371965.4 7737569.8 6368638.1 6361370.8 6499865 5534033.7 6990540.5 6321135.2 5483123.3 7058076.3 6152299.3 4983937.7 5829788.5 6086773 5867673.8 6092245 6412591.9 5946582 6836452 6167209.6 8368393.1 5982121.6 2640004 6379771.5 5465898 5794315.8 6759970.9 7147559.1 5402163 6316521.6 7428167.7 5144141 5276385 4011749.4 4547960.1 5457146.3 5253414 5520457.9 6715485.9 4979827.4 7009531.1 5720421.9 5651193.4 5574678.4 6274538.2 6129674.3 6159522.7 6648440.1 9410630.6 7165958.8 7425778.2 6305928.4 6719237.8 6786661 5519040.5 6144732.5 6687904.3 6437034.4 5560279.5 5306300.1 6141181.4 6290398.7 7660321.3 6395993.1 6470424.1 6513177.7 6565418.3 5758120.7 4835406.2 5011477.9 5433762.1 5301761.9 6768722.6 5363239.7 5908942.6 5461186.4 5737160.1 5220395.6 5569335.4 5659369.2 5950771.9 5579231.4 3817550.9 4177325.1 3818728.5 5052729.9 4703491.8 6733143.8 5676268.1 6291822.9 6237172.7 5444735.1 6484789 6100551.2 7053608.6 7167241.5 6253778.7 6613742.5 5505763.9 5994852.1 5957393 6801630 6372623 6728002.9 6609546.1 6594139.2 5725229.5 4925925.2 5041329.6 6102556.3 6332259.9 6568850.4 6174944.9 5906435.6 6227337.1 6612746.5 5827961.8 6499058.3 6459060.6 2447628.5 6746560.8 6468346.6 5694329.9 7761066.8 6239459.9 6419564.9 6203348.5 6193955.1 5119837 5282602.2 4569302.1 5465422.9 697.8477_65.6 - - - - - 697.8477 65.6 4 698.2181_48.5 507004.3 990442.9 1538095 2313319 1660685.5 3393380.6 2670933.8 3684744.4 1210211.6 4094564 2936130.7 2029793.7 1537441.7 1685836.8 7101757.8 907675.9 1040262.1 2005146.1 4488227.9 1855916.1 1074589.2 1387450.3 888190.4 2660787.9 169058.9 2510056.1 3618450 4942525.3 824236.6 2455346.1 1120503.5 1588414.6 193873.3 0 0 172366 4182571.2 378737.1 0 1576949.8 0 1327363.4 1731948.9 5512420.4 2912342.4 2481426.8 0 0 2376121.1 2977645 1454733.2 6300569.1 0 0 4356282.5 2004556.9 1972086.9 1406014.5 550740.1 1076484 1429247 2473170.3 1407979.6 2919072.6 861757 348165.5 3740371.7 630973.2 997836 0 1303041.2 0 3491331 962363.5 1839404.2 1092665.9 0 7353923.2 935612.6 2386905.1 982385.4 1980780.2 0 0 1273282.5 370238.9 1843079 666415.7 1332591.1 0 0 1811927.2 0 0 0 1178460.5 1591172.5 1476825.5 2567981.6 5760708.5 0 2157042.6 2971341.7 2913885.3 2194556.1 2275295.5 238823.5 1442667.9 707902.3 1482527.8 4507734.2 5374684.2 5312622.5 0 461724.9 199053.8 1374303.9 0 592440.3 2314250.2 900617.3 1219280 863729.9 2173038.2 2035246.2 1728599.7 0 0 2434080.5 2548004.2 0 2057818.8 0 4130526 0 2876973.7 822325.7 0 1856762 0 2080013.6 1284187.9 1395816.6 0 2137143.5 2762764.4 2102657.8 2601025.9 0 0 2316457.2 2462710.3 1761507.8 962070.2 0 921969.1 858830.2 1011432.6 0 608132.5 0 0 0 0 0 4098181.7 3410466.6 238439.2 0 0 879271.2 1603690.7 0 2538036.2 2072062.4 2071286.5 809820.6 0 0 0 0 1468644.9 9424505.9 2294195.7 0 0 2371838.6 1440466.1 1740688.8 298562.5 1340545.8 0 2414291.1 65328.3 1152501.8 1200012.3 2938973.1 1866339 0 0 1744994.5 1432348.7 1211881.2 1443516.6 5356719.4 10954217.3 0 984829.4 2066437.8 0 1410670.9 0 0 0 906519.5 1326758.8 1800538.4 1451961.2 1828996 4471273.4 0 1186239.8 1779645.3 1800328.1 0 1594477.1 0 1063778.1 1398817.6 0 1842441 0 1373705.1 1249562.8 0 1138577.1 1376329.5 1889217.6 1067624.8 2672281 0 0 1554028 1850054.6 1870618.9 5186536.4 1405258 698.2181_48.5 C09479;C14985;C14986;C16188;C16189;C17475 Betagarin;52-Dimethoxy-67-methylenedioxyflavanone;6-Hydroxy-2-(4-methoxyphenyl)-57-dimethoxy-4H-1-benzopyran-4-one;6-Hydroxy-457-trimethoxyflavone;2-(4-Hydroxyphenyl)-567-trimethoxy-4H-1-benzopyran-4-one;4-Hydroxy-567-trimethoxyflavone;7-Hydroxy-245-trimethoxyisoflavone;9-Demethylmunduserone;Ophiopogonanone A 2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H Multiple InChIKey=IHPVFYLOGNNZLA-UHFFFAOYNA-N;InChIKey=ZXJJBDHPUHUUHD-UHFFFAOYSA-N;NA;NA;NA;NA 698.2181 48.5 4;4;4;4;4;4 698.3511_65.4 3996322.4 5077668.8 4897281.3 3780533.3 4000391.5 4340618 4689897.7 3850606.8 12334748.3 4208213.1 4243929.6 4447405.1 3584577.6 4365820.1 3907107.9 3602889.8 3517537.2 3957566.1 4353043.7 4048419.8 4970959.3 4736934.8 3398749.3 5046938.7 4428449.3 3637028.7 4658723.7 3947585.3 3870603.7 4146817.6 5332555.7 3822245.6 4530712.7 4020526.7 4597469.6 4238062 3961743.4 4676654.6 2979435.1 3064328.3 3214946.8 3047340.5 3750804.9 3429186.4 4854761.9 3713641.8 3745198.6 3449170.7 3339677.4 4357793.7 4257345.4 2903911.2 3624291.1 3989040.2 3623275.5 4274358.4 3047975.2 4245087 1809334.5 5176624 7274912.8 5612406.8 4227249.1 4269646.7 5317393.1 6343187.2 3524059.7 4571384 3119399.5 5066350.1 7731114.6 3201238.9 6395622.9 4076569.5 4457032.4 3610641.3 4245096.3 5415264.3 4057244.9 5906208.9 3433422.6 4757721.7 5592777 3061219.9 3454606.8 3908591 3304194 3602678.3 4187595.8 3593213.5 3026982.9 4125933.8 3953429.5 2029478.5 4848677.1 2785282 2065413.7 3937554.5 4348578.2 3960573 3670889.2 4215872.1 4984003.3 5206763.3 4589251.3 5085676.8 4189026.5 4412495.9 4736427 4695572.6 2917481.5 4054435.6 4545640.9 3081854.4 4213565.7 2444652.3 5059862.8 5040236.5 2467262 4336408.3 7296372.7 3220419.4 3549309.9 3357927.4 3559864 3320613 5436726.8 2859116 4799629.2 2762280.1 2523325.4 4090308 7364240.1 3781066.9 3940293.3 3289321.3 3779884.7 0 2294295.3 3422066.5 3181800.1 4572556.6 3962033.3 3365259.5 3637818 4969349.9 5544260.5 4091435.1 6753508.3 4170649.2 4242742.7 3484944.2 2669156.9 4514458.5 2697464.9 2385781.5 4296430.1 3256380.7 3078483.5 3067059.6 3821325.2 4231180.1 4138530.4 4082273 4313863.7 3982674.4 3009795.4 4950558.5 3582049.8 4038061.7 3378647 5272926.4 4885939.4 3120301.3 3870551.1 5319161.5 3247516 2676242 4722271 9516992.8 5774976.5 3798371.4 8006220.8 5953878.6 4649354 3368610.2 5776905.1 5282521 4139280.5 3966175.1 4121541.9 3917308 4290984.6 3939731 5086186.2 2651251.6 4297967.5 4889031.8 4326206.7 3528474.4 4902934.2 4304818.1 4381736 4199189.2 4718307 4649630.6 4246688.1 5094432 4038462.7 4660752.6 4124367.7 4901419.3 4947294.2 3229365.2 4457120 2541072.4 4911920.2 6576989.1 3943241.6 4920427 4496811.7 5776509.4 3804203.6 4637718 4960405.4 10406593 4056588.8 2381582.8 2022184.6 4587742.3 4604335 2929929.1 3587451.6 3325965 0 3906237.6 3128972 3460857.9 3402968.8 5302978.2 3562235.8 3735336 3340663.9 3741554 3055009.2 4650515.2 3555761.9 698.3511_65.4 C00832;C02725;C07192;C12869;C17588;C17712 Paromomycin;Paromomycin I;Aminosidin;Catenulin;Hydroxymycin;Monomycin A;Zygomycin A1;Neomycin E;N3-Acetylneomycin;Methotrimeprazine;Levomepromazine;Suplatast;6-Deamino-6-hydroxyneomycin C;6-Hydroxyneomycin C;Neomycin Y2;Paromomycin II;Neomycin F M+2ACN+H;M+ACN+H;2M+ACN+H;2M+ACN+H;M+2ACN+H;M+2ACN+H Multiple InChIKey=UOZODPSAJZTQNH-LSWIJEOBSA-N;NA;InChIKey=VRQVVMDWGGWHTJ-CQSZACIVSA-N;NA;NA;NA 698.3511 65.4 4;4;4;4;4;4 698.4987_26.4 32358724.5 25196807.4 10053411.4 9700351.2 26557813.4 24595784.3 18030886.5 31002162.2 32303457.9 25359788.7 21657778.9 25084547.6 25682908.9 19019328.5 24993752.4 25406930.7 26895514.1 31970662.8 19475578.1 28689553.7 31101605.3 29600573.9 21858631.4 22321348.9 30183524.6 10277055.5 10590001.6 25450125.7 24844033 23712627.5 26759049.7 27684909.9 17668003.4 27715693.7 56601213.6 17162607.1 27258008.5 28477242.6 24087698.8 27666115.7 22258708.4 26773494.5 30293043.3 29134683.3 28392981.9 28270972.8 25582527.2 23855953.4 9958789.4 10638662.3 19407689.4 17472338.5 8313108.6 22636943.1 23129890.2 23435241.5 26577114.7 25520199.7 24855449.2 23241589.7 48680106.2 27249351.7 22681258 21703332.5 23580991.5 29200051.7 23369305.6 24472415.2 22419688.6 26055416.1 24875131.7 47788166.2 22856472.7 29243370.9 7516575.2 21076508.4 23279992.8 18763070 25770578.9 30535521.4 21512599.8 25013483.2 22341633 24577383.7 19057515.7 19240059 23705341.7 22120465.3 26896355.3 24151119.5 23465266 23396953.9 22597632.5 26583366.9 25931127.3 26184365.3 24829303.8 20677795.7 53310449.2 34834432.4 23569691.5 26351442.8 12074996.8 23404114.1 27993089.4 40294928.4 28033135.8 29652167.6 33356187 43238258.9 25917691.2 37991408.5 25942962.6 24258101.1 25329747.7 22476577.8 20370680.1 24199320.7 26208610.9 26053532.1 24517108 23261641.1 26790055.3 21842623.7 28640120.5 23896622.1 8665131 24647473.6 37076673.7 25708421.5 22873296.1 22599772.8 25419475.9 29785632.7 26597015.2 24194192.5 26805178.4 3072227.7 24924453.6 25364650.6 24558027.4 23030969.3 21749740.5 42964705.1 27959663.2 23325267.7 7672447.7 7533828.9 17963464.4 30164082 2023516.1 6526452.4 25356396.2 25682358.8 28610973.9 31185313.3 27622102.4 20453361 16815356.7 27887915.6 22664939.5 22638434.8 24804388.8 39000729.9 21904954.6 30805553.5 27324776.7 31777201.5 24057158.8 26281680.9 30897308.6 25020166.1 25834427.3 4685899.2 11915925.9 23895416.1 30118587.9 25590408.3 25572768.1 26569466.6 25567922.9 28196661.2 26322436.5 31138561.8 35543693.3 22189473.5 29495840.5 26060156.4 27587760.3 25705208 25399140.3 26280502.2 25652408.1 23690127.1 30082140.2 24425439.6 9662089.1 9592697.2 20223129.9 19361818.8 10628369 12746947.6 41919972.6 22951005.8 37108470.3 25011060.3 28508574.1 26287465.6 24261322.7 23317810.5 30319704.4 22253834.2 24372374 28611033.7 25769403.7 29733752.8 28075276.2 28094541.3 23438733.7 29073891.3 27919833.1 24204711 31553840.9 9168269.9 25016448.1 21298072.6 23563630.3 22014630.8 23220035.1 34980736.4 52579378.8 21724214 24493856.3 23548463.7 5415755.3 26166392.3 19283536.3 29091911.7 24014145.9 26607540.7 23897718.4 25387282.1 26873106.1 23525750.4 9211836.6 14257295.8 25107946.3 698.4987_26.4 C15963 Thermobiszeaxanthin-13-15 M+2ACN+2H Unique NA 698.4987 26.4 4 698.6087_47.9 0 0 0 0 1182668.1 0 0 672292.7 1313579.4 2009397.4 20185443.6 1095973.5 0 0 1808459.4 1265970.3 0 1312402.2 2268240.4 1214046.6 967378.8 1612799.3 0 1971888.2 767805.3 0 0 8648680.2 1538556.8 9389541.8 979873.4 1048117.5 13642841.6 942617.6 0 11584861.4 4206735.7 1187131 907481.2 1269263.9 0 828572.7 1541227.1 0 1444036.4 723915.4 896539.7 0 0 0 0 0 0 0 712926.3 0 0 2855601.5 0 0 0 2635918.3 2245216.3 0 0 0 0 689149 0 0 5217033.6 0 1306624.8 0 2989648 1112536.7 0 0 0 0 17092835.7 0 0 1549190.9 1279885.8 1559342.9 1372899.6 0 731895.2 0 0 1439259.1 0 816381.2 835595.8 770391.8 0 1766522.5 0 0 0 0 0 1603035 1412062.1 1766485.8 0 0 0 0 0 2560175.6 997834.3 1178166.2 4789290 979670 1604155.9 15473530.8 888858.1 1779622.9 0 10011828.5 1644639.7 0 0 303584.4 0 0 12003458.6 960132.4 1855299 0 850874.5 346594.2 897839.2 1358639.3 0 0 1810699.8 626775.5 464208.4 480720.9 0 1299527.4 1303168.6 0 0 0 0 0 0 604109.5 1376380.6 10818429 0 1141501.1 0 0 0 2306951.1 460819.3 0 15263852.5 0 2438151.9 0 1082648 1325440.4 5189279 964494.3 0 1899158 3838739.6 0 5783882.1 11900244.6 10029148.5 885015.9 1269789.5 0 373362 0 348938.6 928783.7 0 0 0 0 0 742703.2 738809.6 793696.4 0 558920.7 476999.9 0 0 0 5678602 1773155.4 1379772.8 0 2140517.6 1256981.2 0 0 0 0 0 7179637.7 0 0 0 0 1169232.5 0 1226529.1 0 1445859.5 1474620.4 1161458.9 219108.3 4779296.7 3145949.3 0 1121273.6 10991175.5 1045240 893698.7 1470633.6 1268712.1 0 0 1473570.8 0 1065296.9 0 836567.1 20717509 288258.6 544021.4 0 1971400.5 1188494.2 0 0 1653629.6 698.6087_47.9 - - - - - 698.6087 47.9 4 698.8496_65 6011551.3 4204724.1 5531643.8 7647656 8685989.6 9366488.4 9338582.4 7438000 11453707.4 9412128.7 12232301.3 10486686.3 9526294.5 8869206.5 6179436.4 9515099.7 10466355.8 7286330.9 11580511.3 6445463.8 7483809.8 8890777.1 7068773.9 7383603.7 11323383.2 5429648.5 7042560.1 9738739.5 7206458.6 9555741.9 10873909.6 9244304.8 8564693.3 11639136.4 7583917.4 8455993 7718316.6 10605553.8 8373601.6 9881736.3 13309844 10662837.9 6489181 5499714.1 8999340.5 6615384 6033986.7 3149030.2 6427576.1 7311846.3 4089680.5 4926083.7 8310587 5731134.4 8209708.7 11346067.8 7485383.9 7965439.4 9242855 10273009.3 6081685 11773121.1 5673155.5 7326413.4 9485083 9009689.4 5543087.2 10320070 7683012.5 9223418.7 10711318.6 11719497.2 8934485 12075386.8 7208818.6 6975539.7 9658806.6 11456878.3 10231115.9 10294933.3 7571377 8775270.2 10378961.3 5844387.6 8606058 3113220.4 10679356.4 9896946.5 5489339.4 8018539.6 4945268.6 6866641 6316503.9 5191454.4 9796628.2 9614283.3 10499507.3 5740157.6 5446685.1 4834797.2 4086971.2 6474606.6 7251820.1 10294813.3 10216054 9917591.3 9460763.7 10129419.5 8093345.2 7944937.5 10158935.8 10106218 11359780.6 4100705.6 8285628.3 4219924 9906502.4 8342303.8 8503650.4 10096699.9 5911705.9 10107707.4 8701659.5 4140390.2 6343523 9748683.9 6350950 7970200.5 8002630.1 8800917.8 8325480.8 7629154.3 8883874.5 9189333.7 6704740.5 10882123.1 11943506.5 5926304 7418555.1 7212008.3 7959463.7 8383760.7 9922010.3 5488694.5 12792284 10132225.5 7206524.2 6221505.6 3341529.3 2796694.8 8935832.4 5586536.5 6672105.4 6280041.5 7184314.4 8596262 9068699.6 6917486.4 6280561.1 5889726.5 8826920.4 5572336.2 9190691.4 10484622.2 10342801.9 9531918.3 9605840 8804513.4 9838378.9 6913471.8 9526398 9954937 10267730.3 4652742.5 4865968.8 11359654.1 7119681.1 9443488.3 10001066.8 9730448.6 12046575.2 10355196.4 10072224.2 10195357.1 8913874.4 10866384.5 9747575.2 10050503.9 9605843.6 11680705.3 9710645 3600636 7612974 8010749.6 10574579 9309363.6 5964235.9 9702574.9 4705632.4 3335302.1 6556279.1 4713014.8 10193378.4 7224292.5 9837123 10260203.9 8707241.4 10178629.4 8410956.6 12394959.8 10926472.8 13101461.6 8670516.8 6828678.8 10030690.3 6971180.8 9028900 7967700.2 6347418.2 10104325.6 8263713.5 9897170.9 5543468.2 4300575.2 9432719.9 9591524.9 9421829.2 9905359.1 8893189.4 9049702.4 7718975.1 5904147.2 7822224.6 5359892.6 0 10480351.9 9015462.7 8341801.5 9781686 11035590.1 10166627.9 8744146.3 10613073 5428763.5 4604737.6 4667129 7368409.2 698.8496_65 - - - - - 698.8496 65 4 699.1538_60.9 4050298.9 0 0 0 3858597.1 1735249.9 0 0 860841.7 1622674.2 0 0 1510609.2 2390249.7 0 835569 1717826.8 1263557.2 878599.1 1290519.5 1505851.2 0 0 0 2485470.6 0 0 0 1796222.7 2847201 970639.1 2260174.5 1339902.6 0 836902.1 0 1670141.6 1651682.6 0 2702588.2 4620670.1 1565171.7 5628969.2 3756229 2373814.6 1805771.3 2949722.9 4004529.5 0 0 0 0 0 0 1808247.2 6121014.5 1862097.9 1945844 1860914.2 1220098.9 2650916.1 0 1678090.4 0 0 3007212 3684393.2 2007296.4 3952146 3028965 5698584 2071121.2 2517161.6 2660228.6 0 0 1793191 1283251.2 2264669.7 1360890.7 2029849.9 1513122.7 4202530.7 895517.2 1229025.3 1340544.1 1758956.8 873914.2 2060419.2 1402278.7 1361644.5 4810963.5 546068.3 1997250.9 2555838.8 2988305.6 1633032.1 0 0 0 0 0 0 0 2876948.6 0 2698921.6 2163014.6 4431071.2 2018021.2 941221.5 0 1674769.1 1174218.4 2414294.5 1579361.9 2173180.8 5084375 0 2197807.1 1156440.4 1665195.1 2679488.1 0 2586890.1 6026465.2 2155620.4 998035.1 0 3380312.7 1051449 2078769.4 2755468.2 1327665.9 1317386.6 0 0 0 3851693.8 2718320 1805907 2407501.7 0 1280489.2 1819456.5 672343.9 0 0 0 0 0 0 0 0 4706892.8 0 2533623.3 0 1857473.5 4336245.4 3020219.7 3313701.6 1251864.7 2331861.4 2573447.3 1609965.5 2721238.4 2344018.9 0 0 501161.4 1271690.4 0 0 0 1475626.4 3684869.4 0 1326817.3 2257663.6 3189898.2 1261917.9 285540.3 2842191.5 3526525.8 1898842.2 0 1530288.9 0 2381544.5 2122176.4 285466 2395766.7 906214.2 0 0 0 0 0 0 0 0 2092032.4 0 8722641.3 0 0 1157279 0 2716303.5 1767854.3 1780414.3 2303309.4 1637434.9 2352845.8 2536765.3 2058649.7 0 2585203.1 1701216 2008136.2 2090229 0 0 1917693.4 1942350.9 2683121.6 0 1398970.7 1740412.4 2103595.9 1050884.2 1525299.4 2070730.9 0 2069261.7 1701213.9 0 1896147.9 2310244.3 0 2049606.8 1025548.9 0 0 0 1772842.2 699.1538_60.9 C03686;C10942;C11278;C12402;C18339;C19979 O-Methylsterigmatocystin;8-O-Methylsterigmatocystin;Inabenfide;Aflatoxin B1exo-89-epoxide-GSH;89-Dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B1;Rabelomycin;L-Ascorbic acid-2-glucoside;AA-2G;Ustalic acid 2M+Na;2M+Na;M+ACN+Na;2M+Na;2M+Na;2M+Na Multiple InChIKey=JKUJKKGMOZDDJV-UHFFFAOYNA-N;NA;InChIKey=LYDBAPNRLUDIAS-MIOZYRJXNA-N;NA;NA;NA 699.1538 60.9 4;4;4;4;4;4 699.3499_65.4 0 0 0 4396711.8 0 2334990.3 0 7009113.3 0 0 0 1768170.2 0 2616690.3 2293896.5 0 2324098.4 3394261.1 0 0 0 1868570.6 0 1910143.6 2335135.6 2839216.5 0 0 2188111.2 2229041.7 0 2037703.4 1497451.9 0 0 1855721.4 2372279.2 0 0 2240045.2 2178423.5 18666858.3 0 7791868.5 2097071.6 0 0 9356219.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1076854.9 757236.2 989505.5 0 6731714.2 0 0 0 0 1398076.9 0 4069833.4 0 0 995914.7 0 0 2389678.8 5231160.9 0 5378292.7 0 3401386.3 0 0 1349635.5 6341777.9 0 0 0 2468675 0 0 0 10259997.4 0 1435306.9 13469641.2 0 0 0 1500152.8 1656730.9 0 1248884.1 0 1468332.2 357896 45666.6 0 0 0 0 0 2098589.2 0 0 5084073.2 1485933.4 1173188.5 1352961 0 10448664.1 3316356.6 0 0 6251024.2 0 0 1056565.7 0 8568768.4 1846929.5 0 0 0 4339056.6 1767976.9 0 2545796.4 0 0 10046962.5 6705543 0 3483994.4 0 0 0 1341977.7 0 0 778635.2 3017065.6 0 0 1619351.5 0 0 1264924.1 0 4338030.9 2406492.4 0 7651638.5 3732459.3 0 5797364 2090486.1 0 0 6097663.4 0 0 773354 0 0 1507547.4 0 0 8352222.8 3769071.7 0 0 0 7970141.1 0 527433.3 0 0 933633.8 0 0 0 1339883 0 0 0 0 0 2200636.7 3982718.6 0 0 0 0 0 0 8148453.4 166763.8 2552015.1 0 0 0 3363093.3 0 5868477.8 0 0 0 0 0 0 0 6789624.5 0 0 1000764.5 915851.3 4561660.6 0 2195335.7 0 1496510 1586431.9 0 0 0 0 372289.1 2905050.5 12443450.3 0 0 581668.3 699.3499_65.4 C00915;C04216;C08433;C17436 Benzyl viologen;all-trans-Heptaprenyl diphosphate;Amataine;Subssesiline;di-transpoly-cis-Heptaprenyl diphosphate;ditranstetracis-Heptaprenyl diphosphate 2M+Na;M+2Na-H;M+H-H2O;M+2Na-H Multiple NA;InChIKey=LSJLEXWXRKTZAJ-YUIIPXGZSA-N;NA;NA 699.3499 65.4 4;4;4;4 699.5018_26.4 26854242.3 27292082.6 7055713.4 6251199.8 21837279.3 21018763 23044176 29327957.6 27102268 27449516.8 36629286 21107762.1 21964957.3 25772083.9 26087445.3 21272559.1 22641183.5 26434345.2 15787484 23553479.9 31312629.5 24465387.3 18795361.3 23203113 34973756.4 6467449.5 6428328.6 25403310.9 22795691.5 29840269.3 35546993.1 23581567.2 22312911.1 32685858.3 30832726.3 14894705.9 41162355.6 23356223.2 22067086.9 23169606.6 18234073.6 21795130.5 36902078.5 24382275.2 32383970.2 24056840.8 21983504.5 24066125.7 7792809.2 14671506.9 27943817.6 19034188 8386042.3 9728881.8 28405566.1 20533193.6 22852426 22561212.2 31903976.2 19859489.7 19602261.7 30182628.9 19554057.4 18405630.5 20810598.8 37612653.2 20072103.5 20707315.9 19226236.3 34041168.1 22192321.5 26959172.1 24813850.6 25251422.4 3785826.4 0 29669949.5 23782293.2 32991895 27126179.3 26248375.9 23062026.7 31596389.4 20850232.3 28780818.8 20488621.8 34281307 27031410.6 34276993.6 22488542.4 37732734.3 20795138.5 25133309.7 24626429.8 22928817.9 22753074.4 41550154.6 18386925.3 5851794.1 18150100 20113779.2 14070261.2 11039837.9 28370546.3 37370598.2 25489986 28571017.1 40280722.9 25034513.6 38549563.4 23402003.3 24698007.6 26219071 35446478.7 25101174.6 20601256.8 20583509.4 27782759.3 30972026.3 23843140.5 22246636.7 24926054.6 24143701.2 7436632.5 36937935.8 31076725.1 14975935.4 28920224.6 23333480.6 22956435.2 20528962.3 25823880.2 22781691.2 26587493.6 23987349.9 21994847.7 27522134 3353412.2 26255713.7 23202149.5 22020073 19988663.4 25891845.4 20945341.9 32753258 24156920.4 5140158 5886334.2 23453632.2 21725382.6 0 0 23437649.9 23887965.7 25297322.8 24142965.2 20409775.5 24149347 13442341.1 30270476.8 20045270.5 24781169.6 23956952.3 29566493 41737707.4 24336971.9 32755336.7 24390313.6 23531042.3 23815172 29881060.3 28277824.3 25391653.8 2417456.9 15699023.9 28050626.4 32862814.9 19832923.4 26073115.2 21137418.5 35733972 21100764.8 22640573 22786979.2 23427623.5 18616048.1 31563379 23544486.5 34213072.5 19533068.4 21909470.1 23412778.4 18906399.3 17927552.9 41402525.5 27846577.3 9852375.7 1454332.8 21194585.8 29998582 7218133.2 7229230.4 24716299 20834209.3 23477554.6 31493282.4 31094683.2 23639307.5 25640613.9 27212572.6 26787327.9 19500708.2 28934738.1 36802869.4 30247270.6 27891244.3 33267052.1 24622210.6 20840611.6 31142875.9 35993590.4 32285702.1 11897047.7 6350337.1 22313029.9 22070847 24896220.7 23042617.6 24535857.6 26166849.8 24202768.5 25289897.9 24835902.8 21108601.6 1842648.5 23322794 19736158.5 39224826 27177558.5 23498169.7 21348415 27108072 24088415.7 6219321.6 19539548.5 22046447.7 22769240.4 699.5018_26.4 C05811;C15861 2-Octaprenyl-6-hydroxyphenol;3-Octaprenylcatechol;1-Hydroxy-gamma-carotene glucoside M+2Na-H;M+H-H2O Multiple NA;NA 699.5018 26.4 4;4 699.6112_34.1 0 0 0 0 0 0 0 0 0 0 12952307 0 0 0 0 0 0 0 1025455.6 0 0 0 0 1183878 0 0 0 4271502.6 0 9466689.9 0 0 3504800.8 1148135.7 0 3899947.6 1642892.5 0 0 0 0 0 0 0 1247157.7 0 0 0 673779.4 907778.3 1468617.3 0 0 0 0 0 0 0 0 0 0 462666.3 0 0 0 0 0 0 0 0 3243696.6 0 0 0 0 0 0 0 0 0 1288620.1 0 0 0 0 0 0 0 0 0 0 1553154 0 0 0 0 0 822401.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1948541.2 0 364062.4 4805516.2 0 0 0 3979759.5 0 0 0 0 0 0 2781946.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 782086.1 0 5976046 454545.9 0 0 0 0 0 1616867.2 916461.1 0 0 0 0 2721447.4 0 0 0 0 1398467.2 0 3052682.5 2472201.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1248110.4 0 0 0 0 0 0 0 0 0 0 7433261.7 0 0 0 0 0 0 0 0 0 0 0 0 0 2495682.7 0 0 1619841.5 0 0 0 0 0 0 1496128.3 0 1293865.9 0 0 4074877.3 0 0 0 0 0 0 651522.1 0 699.6112_34.1 - - - - - 699.6112 34.1 4 700.3141_24.5 657107.3 310170.3 0 0 1221504.7 877323 1249896.7 905932.1 1058082.1 844262.2 429392.7 646061.8 988207.2 2023222.7 2053783.2 598190.5 1711418.1 1727301.3 245493.1 1373220.8 1096405 1086642.9 2519223.7 470469.1 2172584.7 0 0 657848.9 1202252.6 274073.1 1512938.7 1042879.5 304431.7 632423.8 2297048.7 244017.8 498169 515565.5 1199607 823142.5 265273.7 591162.4 217831.9 489735.6 497860.5 272360.5 457519.1 257114 0 0 0 199104.5 0 0 838578.5 3379063.8 445142.3 597033.9 1132439.2 682029.5 999280.9 855774.4 1150898.8 922113.5 534104.9 517560.4 635224 1210712.7 1594466.1 1089663.2 496645.8 1241264.6 391949.9 1334536.2 0 0 872810.2 105869.8 1137962.6 508024 464824.8 1310030.5 1059994.9 695360.1 342316.7 756837.9 1271737.8 883900.4 994907.9 446144.5 2075988 605319.3 477494.7 2126654.2 259035 1666775.5 218599.5 0 0 811948.1 0 0 0 746862.7 767448.7 622813.6 1104552.1 603192.1 695729.6 699415.2 969155.9 917488.7 1633558.6 2416689.4 537731.2 1427345.3 533014.1 573900.6 973740.9 1136203.4 825467.2 620327.7 927472.8 0 744410.2 852132.4 972381.2 1014876.3 699352 840238.2 943219 519711.3 742224.1 1379860 1047939 597092.5 1159824.9 4595687.9 732197.1 649776.4 808402.5 700962.8 793385.2 805596.7 648866 755390.6 0 0 0 0 0 0 381247.8 922961.8 139863.8 2413606 448156 653471.5 1216395.6 1370833.4 512614.4 1616159.6 607435.7 987588 502935.2 1286088.2 929706.7 480659.5 105932.8 1207469.3 1302157.2 630781.1 2412064.3 0 0 277713.7 378679.5 1109284.8 542435.5 1888900.9 280636.3 1516976.5 1581227.8 788725.3 258507.3 773165.4 865266.7 608416.7 2234838.1 744375.1 450884.5 908226 670825.8 369850.7 705439.9 1094849.6 0 0 96385.6 0 0 0 975812.3 589465.2 1609041.2 1978969.5 576076.6 866125.6 484909.8 266078.9 1730899.6 443698.7 345024.6 1297528.5 756024.1 1236374.6 840953.7 929527.9 1004128.3 1516376.4 898077.2 478655.7 0 0 298944.7 1004352.7 1200906.6 321868.7 1628457.9 375474.9 1979750.7 157660.2 1336516.9 1855431.6 0 1290191.5 744054.3 1233036 940391.1 813511.9 1347504.3 726715.1 825013.4 0 0 0 0 700.3141_24.5 C07415 Paroxetine 2M+ACN+H Unique InChIKey=AHOUBRCZNHFOSL-YOEHRIQHSA-N 700.3141 24.5 4 700.5012_26.6 4502515.2 3153780.8 0 0 4798927.3 2321228.6 515424.5 4732466.6 4273298.7 2312670.2 11906401.3 1522174.3 1266456.6 1045419.1 2219009.5 2871551.1 3243926.7 4961705.3 793294.8 3380325.8 3248040.1 3367678.3 1303717.3 10352926.1 4366999.1 0 0 5935218.2 0 10239290.3 2825740.2 3750020 0 3125470.4 2229148.8 0 6252159.5 1825287.9 2178480.4 2118986.5 2929874.3 1733087.4 2398729.1 2582283.5 2641898.1 3268608.1 2201863.7 1956264.3 0 0 0 0 0 0 3237293.2 1433288.4 3503050.4 3280646.8 0 3582789.9 2334842.9 3389857.6 0 1494840.4 3169540.4 0 0 5447331.5 2152012.9 3098483.4 1868570 3956810.9 2627440.7 3805416.4 0 0 2986220.9 0 2805410.9 0 0 0 0 0 2523370.1 3063595.3 4615975.1 4779944.1 4785148.3 4901376 0 3346197.8 3565240 3892248.7 4178394.5 3951270.8 4296814.7 0 0 0 0 0 0 2838893.2 3091449.5 3177502.9 3516916.6 3794245.4 2511882.7 4357819.5 3475366.8 3369340.7 3259186.7 3090589.6 3005085.7 2979333.4 2782619.6 4342646.3 3794336.3 3576390.6 3028894.8 2806394.9 3253761.7 2129703.9 3377944 2752039.5 3100972.6 2907855.9 3132591.4 3032908.4 2878965.9 2418195.7 0 3588242.6 4024077 2510276.4 3518075.7 1365367.4 2579413.2 2929162.6 2947902.7 2815705.6 2793220.3 2749328.6 0 2325694.4 15486821.4 20066451.3 0 0 11450553.6 4017042.2 2179798.6 5870471.9 0 2720891.4 2878875.3 2175920 1657134.7 3673003.4 2970820.6 2618206 2539993.3 3841562 4005977.8 3802152.3 0 3459791.2 2536681.7 2782846.8 2657828.2 4759380.9 2425534.7 0 0 7624165.8 0 1541360.6 1946278.1 1812284.3 2039994.3 2471239.8 1799101.1 2023913.3 1935493.2 0 1854634.9 2832008.9 1885974.8 1929618.8 2008186.3 2255373.6 1743887.7 1587905.9 3135122.3 2185851.2 11979726.6 16441699.9 0 0 0 0 2181715.6 0 2701161.4 2674318.6 3347934 2998634.6 2892760 2282261.9 3681875 2406488.4 0 3321785.1 2804112.4 3486422.9 2872471.6 3168057.8 2422912.3 3067818.7 2714182.6 2967283.1 22697550.9 0 0 2855424.4 3649969.6 2948352.5 2796216.7 3256319.7 3283200.2 2478274.7 2596509.9 2809606.2 0 3356680.6 2582642.7 3645702.8 2798643.4 3335008.9 3117270.4 0 3295503.7 5693874.8 4293041.3 0 3152288 700.5012_26.6 C15133;C15149 4-Methyl-4-aza-5-pregnene-320-dione;17beta-Acetamidoandrost-4-en-3-one 2M+ACN+H;2M+ACN+H Multiple NA;NA 700.5012 26.6 4;4 700.5242_29.8 23097748.1 12326349.3 14908502.6 17547825.4 12991312.7 4704857.6 6053071.6 6718238 5216993.1 16032278.4 14651735 86192.3 5497158.7 9228508 6694981.5 6208129.7 3175155 12834155.3 7146684.7 8739476.6 2832212.8 23982135 17229400.6 17213484.4 5998151 6448703.7 11799455.2 876729.5 41960881.7 11694421.4 10655055.9 21916510.3 28279273 1289973.1 28723676.3 22627201 1907003 2501180.1 7630871.7 723916.4 5518079.7 6558080.7 12487619.5 9231433.6 4637442.4 18648474.7 4417865.2 16377495.5 3622838.5 1633761 6340486.5 3578250.2 8194349.3 10831433.3 4629107.8 6513437 3954740.8 2705948.5 15155698.6 7229140.8 9788069 7339472.1 15362454.9 0 5244872.1 39196547.3 13485366.7 13456607.5 16352154.3 5696000.7 12215128.5 5984603.8 9256546.7 4342343.6 7332711.5 7250721.6 8473704.7 17423437.7 1179937.9 24638197.7 16969869.3 27973622.9 10639242.2 29571673.4 10944371.3 7878942 13796293.2 13505293.2 21447710.2 5606289.9 44597837.9 8410252.3 4155817.7 7827499.6 14792875.4 4415324.3 9679819.6 857647.7 9635611.9 4041109.6 8861696.9 10758602.9 9440199.4 8756403.6 7266707.7 7242433.8 17804966.2 7737200.7 10409889.3 15643060.2 10213379.1 13264283.2 8361511.8 11497489.2 13641431.5 7192446.7 6960095.4 8052050.6 6795516.8 10022785.7 5024979.1 9266705.3 11164232.4 7450956.8 11238912.1 5549455.1 0 12212773.4 7276945.5 9035963.7 11335203.1 7620096.1 19570728.5 11500766.4 10463829.2 5942479.5 12427791.7 0 9784013.3 11376629.6 12824339.8 10644412.7 7503716.4 10337750.3 18687145.2 8644735.5 51184403.5 62698158.5 15215407.4 13786571.3 0 0 0 7064602 13132912.2 8165480.4 4721377.3 3724663 6562622.6 8963858.9 9945983.9 9888424.1 4035055.6 5091020.2 7507139 23712732.5 26529458.3 27203763.6 13468516.1 10551733.8 19879591.6 12413640.3 3323829.4 12709228.4 1646906.4 20287989.2 19728575.3 13832890.2 7627439.5 11806862.1 14068956.6 17583747.7 1195558.3 17466490.3 13071739.2 5216604.2 12397548.2 2480652.8 6197501.7 2504887.8 5003368.7 17008543.3 2015247.7 0 6691514.1 4045282.5 0 0 7581830.1 3967394.8 3045080.1 8110013.8 18933969.6 15035176.6 12957860.1 8085504.5 8142068.3 11347783.8 16552333.6 0 6461679.1 7087756.4 20559542.3 13649033.5 15698778.2 1990365 13905274.9 3760400.8 717567.4 6631013.5 12344025.7 7728288.8 52894111.3 0 27363900.2 11505185.7 12891362.6 13856434.2 1774925.5 6702728.4 0 9684549.7 4318853.8 3401650.3 0 3437513.7 2002481.2 23848076.9 9002268.2 15619593.9 6032772.2 19174145.9 7477219.5 0 0 2083207.7 9174615.7 700.5242_29.8 C13877 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine M+H-H2O Unique NA 700.5242 29.8 4 700.5593_54.6 0 8853703 0 0 0 0 0 0 0 0 0 0 0 0 0 0 864044.7 0 0 0 0 0 0 0 1036735.5 4254340.7 7077729.7 2069760.1 12769628.8 0 0 1985797.3 12169891.4 0 0 0 0 695480.1 590847.8 0 0 0 0 1805877.4 0 0 0 0 2420450.8 3224466 0 9375582.9 3558661.2 7493170.2 0 0 0 0 0 0 0 0 0 0 0 0 0 271013 0 0 0 1673318.4 0 0 4347381 3272436.2 0 40276.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1589720.3 0 0 0 4079374.9 3134229.2 3992570.5 8073819.1 5840181.7 4010925.7 4623053.2 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 3735579.9 0 0 0 0 0 0 0 2554287.9 0 0 23326523 0 4799461.2 8063907.9 4897186.2 0 0 0 0 3856395.7 0 9914380.5 0 0 0 0 0 0 0 0 1231217.1 464921.6 0 0 0 0 0 1769196 3442908.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5762547.1 0 3364049.9 6056696.4 0 0 0 0 0 0 0 0 0 0 3791380 0 0 0 0 0 0 0 1229792.6 0 3738346.3 0 0 0 0 0 0 0 0 2557357.7 0 354138.9 0 1598873 0 0 0 0 0 0 0 0 8411476.1 3425135.2 0 700.5593_54.6 - - - - - 700.5593 54.6 4 700.5717_25.8 0 0 0 0 4549848.6 0 6886189.4 0 7319226.2 0 0 0 4099017.6 3235680.8 1544677.7 0 1498182.1 0 4857716 7843383.5 0 0 9472702.7 0 4480131.4 0 0 0 0 0 0 0 0 0 0 0 0 0 776367.8 7471785.4 5073723.9 7265880.5 0 0 3908554.1 5071670.3 5668556.6 12745195.7 0 3308943.3 0 0 0 0 1109368.3 6867495.8 6017121.1 8429570.2 6419884.6 3889950.7 2007146.6 5008007.7 8311115.8 5565641.9 5499345.8 8920223.8 2963706.6 0 5996614.1 6758246.2 8916908.1 10801539.6 3643336.6 3531910.8 0 0 0 2708841.7 9466252.1 0 5765565.3 7340975.7 3853672.4 10061348.3 2781572.5 1243982.5 5714646.2 9059859.4 9945651.2 0 0 5080645.5 7473451.9 7009478.3 0 3488238.4 0 0 0 0 0 0 0 0 0 0 7580589.4 0 12010754.8 0 2852788.6 0 0 0 0 2736460.2 0 0 4796776.9 2326753.8 5635651.5 1568900.8 5059061.1 0 4768742.4 5160046.4 437046.7 5761222.8 4702312.7 8258801.6 5518445.4 3007815.2 9814757.2 0 6075806.1 2618434.3 0 431878.5 7915886.7 8452356.2 6652902.4 7869302.3 11206240.2 4142204.4 7260906.8 5138336.7 0 0 0 0 0 0 0 0 4470325.8 0 0 518202.6 0 11165969.5 6847415.1 4775411.9 3904931.9 0 0 47517.4 0 4333408 3412562.9 6766586.7 8987594.2 5065146.7 4168791.4 0 0 0 0 0 6097518.5 0 0 0 0 0 0 7911209.7 4925966.9 0 0 5662993.3 2460685.5 8787577.5 3165995 0 0 0 0 0 0 0 0 0 0 0 0 6015936.9 4588591.6 5322769.8 8414923.5 6384505 7053344.1 0 0 7298729.8 6873753.8 2199274.3 3322378 4368908.2 3117492.2 5997301.8 3115677 9753878.9 0 2197850.6 11190412.3 5705354 8699523.2 5804834.5 1417387.6 7395256.5 13164905.7 0 3528895 1876718.9 1135402 2973282.1 407950.4 6906072.4 0 5189894.5 4678689.4 9598160.5 6175387.5 0 0 4243413.6 7010075.3 700.5717_25.8 - - - - - 700.5717 25.8 4 700.8146_49.6 0 3563145.6 2277477.6 2674145.7 1058090.1 1379492 2193547.8 829772.6 841774.5 402463.9 1879028 1418390.2 1075001 994568.7 2289969.3 2256465.4 795092.6 2122363.3 1056734.3 1835994.5 668706.9 901956.4 1228284.5 2354855.5 1842501.7 3305766 3409277.9 2658107.7 727986.8 2017829.9 1105705.6 943412.2 1434343.2 945446.9 2423647.1 1008117.5 1535513.3 918078.1 1701382.9 1296375.3 856362.4 1459993.3 1502805.6 808669.7 586771.2 936683.5 751117.3 838705.7 3255802.4 3139739.3 4561971.1 3430378.8 1823307.6 1876804.8 2199082.6 1134285.1 1734351.8 1734762.6 1040805.3 1739357.8 1840553 1187193.6 1878988.5 1146215.2 1314389.6 605783 1410603.2 1818741.7 1016794.7 868943.2 989556.3 1725158.1 1320539.4 1665409.9 2832996 2481209 489082.9 1750870.2 1116329.5 1391761.8 881956 700478.5 0 583348 1282928.2 1271961.3 1351081.8 656755 1513532.1 2088244.3 1120258.1 1039725.6 2591748.9 1108467 983685.5 1053633.2 2058077.2 3601200.8 4002356.6 5394600.5 3716585.2 3290454.8 2183394.1 1574287 1724781.1 1538793 1369111.2 1511448.5 1897889.8 1273641.7 1541540.5 1314202 1034927.7 1355562.7 1279628.5 977325.4 1112063.7 875224.4 1447419.6 1721358 1290293.7 1413491 1507502.2 3076973 831784.1 637410.3 0 1374229.6 1131817.5 1090424.1 1681549.4 1098957.6 1088555.4 1569636.4 1560758.9 846462.3 1208211.2 0 1218487.9 1648647.8 1079127 763768.5 1519316.4 1087824 710147.5 1134494 2608350.5 2394599.1 6241586.9 2777523.5 3118864.1 4632561.8 2001277.5 1357031.8 786478 1709591.5 1771465.4 1564627.9 1782865.9 1247854 943935.7 1213985.5 2000457 1874657 1630312.2 187170.2 1292907.8 708256.2 618572.5 935367.5 1068104.2 1328286.4 1383065.1 2904505.9 3647792.8 2183622 1426546.9 1296740.9 3026818.9 1691779.8 1251840.3 715986.7 1275529 1332825.8 1347524.4 1214559.9 830321.8 2142435.2 708065.1 1511243.5 791195.2 884408.2 939625.9 984518.4 1008176.6 1396283.3 2878971.2 4487124.7 2983172.4 3693657.4 3488436.4 2897781.1 945596.8 1253414.6 1216569.8 1378454.8 1428589.8 1036473.4 1077586.5 1234943.6 1156370.8 978986.1 1961956.9 970105.6 1113258.2 840771.9 856106.1 1862246.4 1225115.1 991629.4 1536442.2 900425.5 2966648.5 2565214.2 1518753.3 952324.9 1949258 940080.9 1396024.3 879922.9 1842881.8 2436313.1 1347842.2 1098886 0 1386716.7 1162182.9 1032273.1 940476 1444918.7 978476.2 1153760.8 1161116.3 3241350.3 3264934.8 5318529.3 939441.2 700.8146_49.6 C19025 Chlorfensulphide;Azosulfide 2M+H Unique NA 700.8146 49.6 4 700.9464_65.1 0 0 0 4656237.5 0 0 3040190.9 0 0 0 3671230.5 3437936.5 0 2356715.7 4593376.4 2480476.6 0 0 0 7468384.1 0 3137530.8 2261833.9 2108598 0 0 7693598 1724092.6 0 0 0 4445996.7 0 5346356.4 3413496.6 4030602.7 0 0 3187116 0 3765350.8 0 0 4645018.8 3897649.8 0 0 0 0 2382791.2 0 3483776.1 0 1136631 0 0 5675924 0 3301475.1 5592381.9 4515660.3 3664592 2632356.2 2943223.5 2625703.7 5847631.3 5491507.8 5007981 0 0 0 7226219.6 0 0 3300952.7 1550638.7 0 4769358.3 0 0 0 2372976.5 0 0 3080809.2 0 0 4120704.1 0 2096927.7 2104069.3 0 0 0 0 4208483.5 0 0 0 0 0 0 1486337.6 2308069 0 4810901 0 4611203.7 0 0 3840506.2 0 0 3773967.9 3587713.6 4192250.2 5772905.1 0 0 0 4359472.5 0 0 3096599 0 0 0 0 2102390.6 1487743 3290635.3 0 0 6742968.5 0 2294305.5 2633009.5 0 6764133.5 5375466.5 1056305.3 0 2548305.3 3553707.3 0 0 0 0 4532682.2 0 1857578.9 0 1775661.9 0 1988584.4 3171514.1 0 2857740.3 0 4525864.6 5006012.6 0 0 0 0 5134183.5 5270340.6 0 0 5565686 1521161.4 0 0 0 1744770.9 0 0 0 0 6927034.9 0 0 0 4672686.6 3996383.9 5020446.5 0 0 3203802.1 0 0 0 0 0 4900087.3 0 0 0 0 0 0 1108827.4 0 2828413.2 6023051.3 2639804.4 2801459.3 0 4030096.8 0 5294493.8 0 6281577.5 0 0 0 0 4449026.2 0 0 0 0 4758588 2618537.5 3282235 5207762.2 5155727.7 2407193.9 6785307 0 0 0 0 0 0 0 0 4207046.3 0 0 0 0 0 0 2928118.5 0 0 700.9464_65.1 - - - - - 700.9464 65.1 4 701.0905_60.6 1331807.7 0 2303318 2474095.6 1790345 1872302.3 3009761.9 3162495.4 2314432.1 1568947.9 3060015.7 3031194.7 2102261.6 1626133 2951641.6 1938410.3 2850651.4 2136227.7 2212160.6 2222315 2387885.9 2906641 1963657.5 2596659.5 1643067.4 3099933.7 2562102.2 4881311.4 2478195.7 1739310.1 2906678.5 1896773.6 2494083.8 2188297 2528238.9 2924230.1 2445542.6 2969944 3438511.9 2168805.1 1893239.1 1703164 1797470.7 2073491.5 2003457.4 2748706.5 1510579.7 1473810.7 3009100.2 2249330.7 0 323231.4 2507835 2690113.8 2214098.1 1223912.2 2518585 1954073.4 1230417 2762852.8 1989531.4 3003891 2630509.6 3223816.2 2599449.3 2560869.1 2258029.9 2854634.6 1800355 2222381.2 2409870.2 2971883.2 1744730.9 2330119 3007150.8 1983699.9 1522232.5 3059230.1 2518047.7 2478445.7 2602676.7 3530439.9 2743773.4 2511202.2 2483972.2 3642199 2325624.1 2215257.5 1716585.8 2692619.3 3120886.6 1955095.2 3292509.4 2040470.8 1720938.1 2759117.7 2024754.4 2637542.8 2016029.1 0 0 1940333.6 1740084 1712092.1 1209637.3 2343531.8 2695900 1986318.3 1788583.2 2566425.6 3042375.2 2236779.8 2002649.1 2737075.7 2740672 1984549.4 1561543.3 2834814.3 2236735.9 2336087.2 2388953.1 3220441.9 1707657.4 1664828.2 2028062.7 2172362.8 4381537.1 2669384.8 1947475.3 2724847.7 2540570.2 2236358.1 2840650.5 2002855.3 2083394.6 2470262 3110013.8 0 2743360.6 1956234.7 2559797.4 1438032.8 2786929 2320088 3384363 3335229 3679721.7 2752214.3 0 957568.6 3764096 929946.8 2129065.8 2756595.8 2934499.8 1691492.3 1467395.4 2270970.3 1682284.5 1780831 2230027.7 1991327.5 2496246.7 2522372.3 1796148.8 2870246.4 2130573.3 1694868.3 3413118.7 2878464.2 2680609.2 2474629.8 3235096.3 3237291.3 1244483.7 2687267.3 2094629.3 3073261.2 2286682.2 2374539.5 2989121.8 2707341.9 2262788.7 2454162.5 3171715.2 2499852.1 3134141.4 1525223.7 3468860.7 1784475.8 2739798.6 2747757.7 2423067.8 2029877.1 2711043 3347751.4 2376298.7 2194232 0 0 1557499.6 1316704.2 2024110.9 1995081.8 3532261.5 2285184.2 3256078.3 2637708.6 3189146.7 1700500.8 2870880.9 2213961.1 2935234 3957500.5 2580883.4 2102865.5 3130120.3 2576373.5 1199821.2 2496073.1 1638822.3 2553836.9 2253943.8 1915701.3 1630913.1 2477068.1 2559349 3656973.4 3353261.5 1962741.9 2404176.5 2178504.5 2791516.7 2346603 0 1858228.5 2723902.9 3036082.8 1683005.3 2301262.1 2385130.1 2123303.4 2554956.1 2935401.8 1911231.5 0 1341608.5 701.0905_60.6 C02855;C14178 N-Phospho-D-lombricine;N-Phospholombricine;N-Phospho-L-lombricine 2M+H;2M+H Multiple NA;NA 701.0905 60.6 4;4 701.3161_23.7 0 0 0 0 202987.9 374039.9 0 73204.7 170589.4 90721.7 37912.7 87730 122748.7 238716.4 328818.1 97379 130607.4 163117.9 54331.1 176029.4 174677.9 837571.1 133117 0 0 0 0 49881.6 1480604.8 56948.9 123813.9 103929.3 51034.5 87998.6 163924.4 47663.4 63343.2 85651.1 76519.6 82798.5 29137.3 307035.5 399514.3 76425.4 1295344 647069.2 0 52475.8 0 0 0 0 0 0 102478.6 59880.7 55635.4 87037.9 57791.2 1055390.3 909146.7 56190.6 77701.5 160474.8 186750 223254 81411.9 77315.1 73258.4 107329.7 74500.6 1446306.4 28709.9 345591.7 0 0 124240.6 59247.8 94193.7 205375 138586.5 80467.5 136686.2 83768.5 34424.3 70480.5 378879.9 79595.2 111637.3 104077.1 450762.3 49259 144195.8 827264.5 34119.4 109261.5 356035.2 0 0 0 0 0 0 0 559241.2 520167.5 51838.9 367980.7 34313.5 58458.2 87446.4 66892.8 502474.3 166544.1 32637.9 126787.3 0 1443371.5 119353.1 48553.6 81658.6 802429.1 40025.3 0 81858.7 37681.4 0 85389.3 23501.6 52263.3 161160.6 7475.4 79286 445726.7 108153.9 26215.8 294736.8 0 33790.4 44286.8 59461.4 643892.5 77618.4 1073155.1 36620.2 646440.7 0 0 0 0 0 0 79436.2 87295 0 85139.2 93912.2 107001.9 127452.6 0 1007106.4 103165.6 458029 88724.2 87446.2 950066.1 66707.2 0 64018.4 100857.8 1043326.8 260608.7 91112.9 0 0 0 74595.6 78615.6 70377.4 182585.3 358690.4 1462301.6 0 75693.8 68152.8 239194 85368.4 93912.9 116158.9 86502.2 701995.1 175148.5 61641.6 98912.8 73568.1 0 0 0 0 0 0 0 266493.7 0 0 80471.4 0 179595 60667.8 12800.2 92173.2 36556.7 0 99480.3 0 49819.2 336784.8 689571.6 186537.5 0 36289.2 0 0 0 0 0 0 157307.2 0 1198162.2 67355.7 34414.4 657266.1 299507.8 0 63893.8 24404.7 0 58701 57328.5 157021 607890.9 760099.6 0 0 0 0 701.3161_23.7 C18602 Propargite;BPPS 2M+H Unique NA 701.3161 23.7 4 701.5313_32.5 9247773.6 0 0 10478119.5 0 0 0 0 18031518.4 0 0 0 0 11797290.5 0 0 0 0 5833408.5 5967916.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10341243.7 0 0 0 8326374.4 0 0 0 0 0 0 0 0 19412529.6 0 0 0 0 0 0 3502955.4 0 0 0 0 0 4479379.2 20767818.6 0 11019174.1 8571109.7 0 0 0 0 0 20039268.1 0 0 0 0 0 0 0 0 0 0 0 0 16517825 6942532.9 0 0 0 12326761 0 0 0 10469627 4972575.7 0 0 0 0 4284959.6 0 0 0 0 0 0 0 0 0 0 0 0 12184324.1 6084848.6 0 0 0 0 0 5911340.3 0 0 0 0 0 0 0 0 0 4728334.4 0 0 0 0 15490888.4 0 0 15982912.4 0 7532823 0 6288061.5 3595871.7 0 0 0 0 34814235.9 41864618.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5750943.7 0 0 0 0 13513605.9 0 0 9923334.1 0 0 0 0 0 7917888.5 9249453.2 0 11418145.8 0 0 0 0 0 10821178.4 0 9339448.7 0 0 0 0 0 0 7621389.3 66363950.3 0 0 0 0 0 0 0 0 0 0 0 0 0 2658792.4 7265534.8 0 0 0 0 0 0 0 12879045 0 0 0 33617195.4 0 2768354 0 0 0 15383212.1 0 11959993.1 0 0 0 0 6632298.8 0 4709477.3 0 0 0 0 0 0 0 0 701.5313_32.5 - - - - - 701.5313 32.5 4 701.558_37.8 31214174.4 49110985.9 35962188.4 37639890.9 40485389.8 45089929 37259054.3 26602000.9 38120908.7 49026105.8 35314493.7 35527772.5 34204567.2 36217818 36159464.9 44677287 37873970.4 36519223.8 37076947.6 52695228.8 58511998.9 45640167.4 42210033.4 34843886.7 33498612.2 39904387.7 40128001.2 86036855 49463327.1 42741919.8 37407490.4 29404419.8 46920685.8 50432500.6 32366258.3 42609862.2 32112069.3 29904914.6 26491680 34006833.7 39543830.1 39293109.5 35923627.1 44459371.6 46904051.8 45294059.7 41695407.9 30764984.7 35826822.2 36515016.1 46522571.2 46400341.8 55715670.8 38887664 32226743.5 31449846.2 38324754.9 34018386.4 38721223.4 56957477.6 32441166 33195504.4 34986859.8 32564486.9 27473760.5 59395501.9 42099650.2 51933860.8 38810286 51013089 37064204.3 35631879 41076229.9 42907470.2 36563757.5 36614512.8 41905301.7 43541919.2 27868044.6 45830516.6 38904172.9 46949030.1 30079323.4 35492336.7 37370788 38223274.2 42885492.1 34722033.2 67500543.2 50558815.1 52870081.7 36385607 38041719.3 51650937.9 31618730.8 29903032.3 50948958 34297164.4 38068784.4 44659940.8 43901505.5 38627328.9 37472210.7 65433769.7 37576766.4 35698921.6 30708126 29681512.1 44646128.6 42640947 41337437.2 39396160.3 36519536 46550591.4 43232033.6 43842945 38393156.8 43112297.9 33617338.8 54090986.3 39259528 41577646.3 42540026.8 39491202.2 51806986.9 34523289.6 11427513.7 38624897.9 42898571.6 39861399.9 38981058.2 42160649.7 42004727 40317535 37394529.7 46767198 32300615.8 8198606.7 53284759.8 62316791.5 44205672.4 42605165.6 38591305 42139202.4 41931531.5 38575373.5 48247288.2 48098323.1 53148060.5 44350955.1 41404319.6 39199368.3 31446087.7 33922857.5 33632897.6 41908949.2 37775782.5 35374787.8 33902832.7 42330912.5 41260228.1 39115169.4 46729236.6 36985362.2 44656429.7 44080719.7 43363190 36911036.2 40092235.7 40361449.6 41583792 36499462.2 37949555 41825464.5 37282089.7 39086192.4 45334466.9 37398508.4 35070277.8 38626227.7 38335710.8 40194351.5 32758213.9 37162156.6 36398491.2 35923935.6 33340556.2 35805206.4 33723492.1 38897726.8 38022637.1 47755648.4 33613852.7 35843601.7 34423410.7 39574949.9 101260988.6 57009934.4 39738886.5 38844671.9 35362347.3 33230653.2 39570955.3 41053939.7 37106618.4 40304868.4 44747747.7 51172538.6 42131393.1 44966004.5 39554999.8 39715544 36986991 42115801.3 48518390 47046160.3 40203350.3 46776121.6 33032125.5 39979854.4 56448348.6 46876454.1 35935162.5 34750682 42192173.8 39840207.2 42227474.6 47876690.2 40306300.3 37047663 53764384.6 32779008.8 35026836.1 40545183.2 0 50772773.7 31042941.1 40588273.7 55383908.3 52778277.9 35645323.2 44911463.2 46937094.8 35935135.7 38156289.7 37648691.1 41257717.7 701.558_37.8 C18137;C18138 224455-Hexabromodiphenyl ether;BDE 153;224456-Hexabromodiphenyl ether;PBDE 154;BDE 154 M+ACN+Na;M+ACN+Na Multiple InChIKey=RZXIRSKYBISPGF-UHFFFAOYSA-N;InChIKey=VHNPZYZQKWIWOD-UHFFFAOYSA-N 701.558 37.8 4;4 701.9055_65.5 2562688.4 9193833 5768401 3649002.3 5488775.6 5442390.3 6644164.3 7647310.1 4825072.2 5733494.8 5743833.7 6711294.8 5187453.8 5988525.7 10399571.1 7858229.9 4911008 8633228.5 3466566.6 4347419.7 3883603.3 6175035.7 8607609.6 11049518.8 4359491.8 11969899.7 4839204.6 6977718.8 5896206 4050314.8 7438277.4 7996663.9 4417746.1 5722649.8 6393183.3 9720763 7143168.6 5312306 14997202.3 9619793.8 3241558.6 5359095.8 4542712.4 4260323.7 5525379.7 7005831.6 3908921.2 8057290.6 6332458.8 8653531.7 2425755.4 3259402.8 5172098.8 6052552.9 4978600.9 7007045.3 11016314.5 12162792.4 9784349.4 9535049.1 3677883.9 11564410.1 6900821.7 9259419.3 8078498.6 5430559.4 6276628.4 7542833.4 6859640.5 3877024.3 11663802.9 4594039.1 5404839.2 4078961.6 4687902.1 3666817.3 5466392.4 6674949.5 5397041.6 4496115.2 3698356.3 8768591.2 3582502.1 8242837.5 9687966.8 5232029.2 4575765 6519556.9 3552316.7 6418473.2 10746954.6 3959189 7129883.1 7507767.7 4060829.3 7461697.2 5331776.7 4827609.7 3816541.2 2616903.1 2462008.9 4782004.9 6088004.7 8926882 4750780 8728941.9 5180793.6 3978886.7 5259560.1 3093046.6 7175050.2 6862307.5 3816113.8 4677004.7 4507145.1 5165340.4 3397551.2 12868932.2 4840375.4 3429459.1 5057139.3 8040952.3 6728245.5 7270691.3 3777115.6 3554873.3 4395698.3 12031993.5 7963382.5 8387747.6 10191247.6 6094670.1 4495875.3 3732904.2 6123328.3 10348371.2 9712234.6 0 5813277.2 7335376.7 5896771.2 5617454.3 9102375 9086048.4 5963161.3 6058824.9 6380670.6 7634806.1 0 2982465.8 5264259.5 4058886.9 12962604.9 8515911 6833711.5 10440208.7 5234260 7325118.1 6853158.7 5251020.5 3836642.2 14008650.5 6642394.5 4811064.3 3845450.8 6005907.3 3120323 3604407 6043371.6 8028091.7 7133361 9328702.1 7503332 6528436 4012932.4 5865860.2 4786859.9 6270256.3 4649387.6 8483691.8 4462688.6 5539055.4 7281852.5 4124309.8 10589364 4411828.2 8347528.5 8577690.3 10619115.7 6368806.5 3565619.9 8620244.5 4329532.4 3872521.5 5507603 6977930.9 5216318.6 10678413.8 0 5507628.8 10090081.4 4706071.1 3800858 11003521.1 8126166.8 10915957.8 10391718 6878837.4 10361034 5599687.5 5442501.3 9398420.2 6595887.2 6214628.4 3377209.7 9668184.9 5098556.2 7868039.5 4591960.5 4216716.5 5413790.3 3406859.4 9402488.3 6203151.8 4175422.9 4534503.8 8266820.8 8507897.2 7527743.5 4007013.9 3519048.2 3107823.1 4099384.8 5178984.3 0 3328948.9 3916002.9 9405647.5 4162749.9 6026269.7 6333821 6245533.7 5980375.5 6667556.7 5455498.5 0 3661632.4 701.9055_65.5 - - - - - 701.9055 65.5 4 702.2179_48.6 2705521.6 4092548.6 4545337 5611352.5 2173182.9 1641323.2 1323206.5 1226967.5 1858072.6 960486 914743.3 1326590.7 554698.2 395810.1 894631.1 1104060.2 589711.3 270419.4 1389022.7 705824 1457870.9 0 1334074.5 789923.5 960342.8 4072688.6 5349511.5 1360228 0 548223.8 1651448.4 1074851.1 3470245.7 816932.6 0 769133.8 1246592.8 907771.4 1243098.2 537878.9 979908.8 1334119.9 905235.4 893071 1557530.2 0 1267678.6 1153152.2 5440623.1 5981737.7 4818957.6 2298873.2 3784668 2931197.5 0 1127290.2 720204.9 959250.6 0 3413902.2 977113.4 0 1606211.7 1732915.2 1067423.4 0 2077524.6 0 0 0 1834834.9 699282.7 1023402.1 0 3408467 4404943.4 0 138312.1 667524.2 0 1321636 0 0 0 686085 1413801.7 639023.8 1120856.9 133512.9 359107.9 1068149.9 936114.9 0 0 132592.5 1451210.4 1039894.1 5072580.7 6858247.6 3186008 2146406 4013156.1 4635587 0 1023179.2 1367779 0 0 1297118.4 6526258.9 0 459444.2 0 736792.2 1984791.7 464616 0 0 750618.8 304216.6 1287149 0 1583031.3 4717772.2 0 630161.3 0 1431868 380624.8 0 461443.8 2584763.9 0 0 0 0 0 226900.9 0 1114969.2 0 0 0 754260.1 0 2877931.5 2575441.7 3734704.6 0 2637886.2 3492639.2 6103719.7 0 1430837.6 0 715955.3 707627.8 1596877.6 2783827.9 2575826.6 758065.8 411795.2 616443.1 163963.7 1200852.3 0 0 0 0 962203.3 0 339146.5 917210.9 2735293.6 5313758.2 811841.9 447456.5 0 3103543.8 2073264 0 544805.6 1056005.4 1489307.6 269490 112226 0 828030.7 1416969.8 354341.4 560437.2 0 3235248.8 3888075.7 0 2414608.9 5327538.7 4039376.6 3902077.2 1931055.8 3830359.7 3638060.5 0 0 0 0 0 0 0 932740.6 822238.9 532813.7 0 0 3357115 0 0 4874974.6 601876.3 0 0 0 3358202.1 4161175.9 0 0 0 0 0 1099015.2 0 375565.1 740337.3 0 106179.8 0 516286.7 0 0 0 592900.1 0 0 5001938.6 3822435.4 3257167.1 1084753.1 702.2179_48.6 C20470 1-O-Vanilloyl-beta-D-glucose 2M+ACN+H Unique NA 702.2179 48.6 4 702.4091_65.4 1702695.8 0 0 2674439 621349.4 1590269.3 780344.5 3280717.9 1108839.4 2996544.6 1963739.9 1518972.7 514664.4 678249.6 847407 325394.2 1234311.4 1751888.4 492004.6 912483.9 261377 679387.1 1052423.2 2213544.7 691579.3 0 1041337 6318220.9 2018059.1 0 638526.3 265391 2267378.9 730862.2 1224085.3 573137.1 255439 414307.7 711786.3 6805000.5 3253078.9 5413178.9 1145858.6 3857565.1 755089.1 3730103.5 1063880.1 4070452.7 0 2187734.4 0 0 0 0 9124423 2620041.6 598273.4 2989835.8 536027.9 911899.8 1815122.8 1303491.4 1078142.7 674062.9 1267026.8 915403.2 963002.6 1001792.5 2278973.9 1229150.2 499563.6 2359810.3 2240562.2 2427112.5 0 3942105.1 0 1544499.3 2681177.7 2484855.7 1082850.6 700357.4 1639896.8 1170247.3 981847.8 511521.1 630790.9 2073264.8 6086477.9 564989 695104.3 1221977.4 539292.6 422915.2 488192 778034 4257549.1 0 0 0 1624506.4 7752435.6 8219017.9 1496196.9 3785108 850182.4 748935.2 548861.4 3016451.3 3274792.8 691822.7 811383.9 1481575.1 2258397 1384011.7 3523439.1 479632.6 884000.2 799834.3 887361.3 624188.4 585486.6 3055292.3 995832 2046184.5 882282.6 2832009.6 1312042.7 1783396.3 913984.2 789465.3 3086506.7 982043.2 631223.3 491218.5 950079.8 1320334 0 718184.4 798614.8 616497.4 493468.5 899398.1 739136.8 1612174.4 1047508.1 3832248.5 0 0 0 0 0 1616046.5 4549560.9 1013353.6 574613 886880.1 1623744.9 106661.2 112593.2 975407.3 215672.3 3805946.8 1168776.3 631780.2 595241.9 2752876.9 2408785.3 438230.5 965534.9 890725.9 460693.5 590526.5 2259095.4 0 2153555.1 0 1386852.9 3586185.9 2620097.8 5223791.5 7230870 64223.7 0 2179601.3 3345372.7 1998154 3433614.3 938709.9 1569371.4 180929.5 396012.9 1021480.8 1650440.7 2046879.3 489280.1 2115312.8 0 0 1436370.9 3189260.2 0 4151851.6 964486.8 1610687.3 6978301.9 968502.9 1782107.8 1653530.6 2574936.2 528327.5 1549408.4 6686201.5 7024644.1 400016 708831.6 774907.2 1593126.8 3283078.2 4710081.1 2258812.9 1510581.7 2705509 0 0 1457722.9 1315660.9 748873.6 756075.4 585485 1640737.1 165416.2 1942596.7 1980246.9 2391056.9 2098431.7 2420403.6 1133930.6 1464075.9 1100465.1 701037.4 510446.6 4652663.7 0 0 0 1605858.2 702.4091_65.4 C13103 Leucomycin V M+H Unique NA 702.4091 65.4 3 702.5402_32.4 42221705.3 0 0 0 14195493.5 5697889.2 41288711 28423906 10692851.8 0 0 14151638 13289107.9 14223649.1 8037564.9 22562119.7 8845004.3 8453175.8 30491699.7 71663967.8 0 12098487 9236030.2 9729943.3 13879107.5 0 0 0 12779231 18280542.5 37660982.7 13252641.5 10258874.2 0 23185226.4 12242974.3 14029412.4 26763732.1 21129078.1 32467081.2 9945052.6 15070657 0 6950435.8 0 17474853.1 0 0 0 0 0 0 0 0 39464929.6 11968154.2 48749259.7 3783275.7 12708336.4 15391123.3 30519823.5 11508172.9 16023013.9 6359642.2 10460650.8 0 18732681.5 7721512.9 9264596.8 10630017.7 8198856.6 28878491.6 6934762.6 34293688.8 0 0 44222522.5 45176369.9 24178000.6 9512444.1 47170871.3 11463050.1 9724350.2 28105395.3 25618633.8 4272183.5 5010624.9 11197719.6 17707449 17482405.1 0 40324487.2 0 0 0 29600899.8 0 0 0 0 0 0 0 3664591.7 37802540.3 19372794.2 21638765.9 21556686.5 0 0 0 17773933.5 35176901.6 10558536.7 10873050.7 35629950.5 0 30371591.4 23990857.8 53367816 3078062.4 0 6098426.3 0 0 4654695.3 0 9686683.3 0 6619361.4 7926264.2 0 21455596.4 0 16557760.7 42780597.9 30303580.3 0 9750610.6 0 13741161.4 0 8851352.6 19108261.7 38330938 0 0 0 0 0 0 0 0 8544466.1 0 13808236 0 9272802.7 27133186.8 0 11975430.9 0 13971613.7 7507756.2 10503655.3 0 13373733 12690094 32045445.1 7723389.7 12223059.3 10614814.9 57760090.7 0 0 53543384.5 10200344.1 13507378.5 8121307.7 39088054.9 8498515.2 10004145.6 16537013.1 16995551.9 0 18762236.6 29012735.9 9044159.7 46911339.9 22534471.8 7229470.5 12131097 17110910.7 0 0 18304193.9 0 0 0 0 0 0 0 0 6813798.9 0 35726128.7 52181030.9 24260438.3 0 28823628.7 0 13919025 32583685.4 9486471.1 45070343.7 7658204.1 41903391 8586878.8 13740900.4 6300317.5 17179832.2 0 0 7137443.4 4724912.5 36892880.7 0 6928571.5 8042379 17143969.4 39102557.7 8177039.3 10575428.3 0 0 27738769.2 18826931.6 0 0 10125738.9 0 14187221.8 0 0 0 16636260.9 702.5402_32.4 C13878 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphonoethanolamine M+H Unique NA 702.5402 32.4 3 702.5614_38.7 53908644.1 91833784.2 61718954 71364760.4 63817262.6 80561754.1 69172138.4 52841643.7 62028252.4 89446248.3 69540215.2 54954224.1 54323950.8 56701674.7 63344111.1 68193614.4 66017255.2 67385636.6 50133885.1 0 99845335.8 73912703 75391143.3 54227595.7 54939460.2 65652952.7 76908452.3 64350608 74709664.6 67088606.7 66081141.8 52585092.6 75562136.1 83446093.8 56937430.2 73552811.5 48904856.4 50244546.2 44215951 55625713.4 69220960.1 66014651.7 72125041.7 83102712.1 92794583.6 70369318.5 78379846.7 49737584.9 59517097.2 68630522.7 87420930.3 86264636.3 72656855.6 70569129.9 57842745.6 48880187.4 0 57645787.3 64860248.3 78630668.9 68187135.9 55713284.9 54401202.1 60450955 48685942.5 109466420.6 58514227.3 80013370.4 66014192.9 73569141.8 63276367.1 72451119 73810404.1 67811533.8 68817225.2 69350507.9 70862195.5 71116123.2 54010573 75131265.1 77887535 75412444.1 59564028 55613409.9 60242879.2 69573586.6 78123332.4 50232094.4 94361629.1 75724152.4 0 55416130.3 62736945.3 84852722.4 58156538.3 50249658.4 84018036.7 70422691.5 57196732.8 70264660.8 80292593.1 73483900.4 64579198.2 73749972.3 53169481.8 55265777.3 55632501.6 47392337.6 74030428.5 81615226.6 72731232.4 56322732.8 66806062.7 73920478.9 71568437.6 68204019.7 64258121 72287225.6 61917114.9 88397112.3 65998299.7 66825669.9 70486785.9 71168259.7 83279625.4 59765958.3 31348469.5 68728837.7 77394613.5 67328592.1 62169992.4 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5325645.6 3756287 7524881.1 4273830 5684677.7 5844622.4 4786852 10316347.8 8585326.5 11447852.5 12419465.4 7010443 6821263.6 4412588.5 4942111.1 9179245.7 8564254.6 9142913.9 4322190.3 6420890.7 4969927.9 5428671.8 5907527.2 6262858.9 7622078.8 5862031.2 6110825.5 6085288.1 5757531.3 5917574.6 7389318.7 5507026.1 6899728.6 13670051.9 7488031.4 9860922.4 7467101.1 3384750.2 2603897.9 2677333.1 4644694.4 4875986.1 5156542.1 3658503.9 4762441 4400157.9 4261237.1 1101869.2 4505883.5 4326583.1 5487318.4 6082277.7 3882607.3 4066232.8 4265525.5 3742344.4 8403766.7 9346652.1 18821967.2 11486674.4 9958075.1 8085234.7 4055521.4 6032964.1 5559786.3 6277809.2 6415445.8 4894690.1 9530855 5861747.5 8295614 5811626.9 5506258.8 7802438.3 6351027.5 7828176.7 6872361.9 7187987.6 6370371.1 6934033 5607397.8 5825156.9 11163706.7 10260707.4 13287388.2 4115628.1 4763986.9 2528874.2 5773769 8769147.4 3214273.2 2876303.7 2459333.9 2790787.2 1259785.6 1313542.2 2701633.3 4356495.8 1946626.9 1902177.7 4911408.4 2584791.4 673957.8 0 7532061.9 3760101.2 8866610.1 4881880 8163089.2 8695912.5 9024481 8389393.6 4250264.3 3041121.6 5106787 6375108.6 2864716.2 3918125.1 4297169.8 4942132.3 4901033.9 3764212.9 0 3819444.5 6401531 3752661.1 4968556.2 3156778.8 8240047.5 8402679 5320113.2 4109615.7 15154833.4 11554528.5 4999438.4 6907225.5 5359618 4876999 4642701.7 5028780.7 5155117.3 6237919.7 5269818.3 5142664.4 4529889.7 4957049.5 5337449.7 5471682.7 3204042.4 3717253 7464067.3 1768842.9 4735540.8 11070075.2 13738492.6 14067651 4679803.2 703.3557_60.9 C01540;C03677;C11679;C18130 Viomycin;421-Dehydrogeissoschizine;421-Dehydrocorynantheine aldehyde;Norbinaltorphimine;norBNI M+NH4;2M+H;2M+H;M+ACN+H Multiple NA;NA;NA;NA 703.3557 60.9 4;4;4;4 703.3643_65.8 9260395.2 7769203.8 9003621.1 8045508.4 6128604.2 6433115.3 6812823.4 8570139.4 8942140.6 9070878.7 8300432.1 9344423 8397204.6 8651874.1 9607571 7467452.3 7076091.1 8414261.1 11534692.8 9536210.2 11099177.5 8520346.4 5614895.9 8039103.2 6677358.6 9593476.1 9248763.8 7310086.1 10132932.5 7483560.8 9589636.8 5357030.9 10442114.9 9112848.9 9233869.6 9370463.4 9147450.1 8721714.9 8651312.6 8213344.2 8894933.8 6962129 13953368.9 5824905.1 8612265.8 8952994.5 8117431.5 6756821.9 9129068.7 9838256.9 7403126.3 7681086.6 8224970.9 8578115.1 9123332.3 7788584.2 8355893.7 8597172.7 7333397 7519044.8 7697538.7 7184843.2 7733126 8112437.9 7317510.2 8480771.4 7323682 7839342.8 8311912.3 8401645.7 7688203.2 8104466.9 8098420 8543064.4 7947722.8 8253788.2 14553912.4 8321602.4 7909255.6 8408082 8120738 7846574.5 8340683.6 8153395.2 8026201.8 7918794.3 8708035.4 8136851.7 14306891.5 7906421.7 7658288.7 8091996.3 8207805 7455282.4 8185805.8 8261789.7 8658841.8 14038955.9 8024303.4 14948317.9 7744437 7961221.5 16339544.1 8397123.9 8514509.1 8782652.6 9945419 10143480.5 7334513.5 8749444.1 8034558 8889678.2 9904635 7899494.7 7970979.7 9115719.7 9396332.9 8773466.4 8988275.8 8824812.4 7614697.1 9583723.7 8417071.2 8198822.7 9674183.4 8912506.7 6341700.1 8755955.8 8141331.2 8151917.2 8618022.8 9504338.2 8847700.3 9879836.5 8911664.4 8448536.4 8807342.7 1562138.9 8739971.4 8373023.2 8533753.1 9606240.3 7734460.2 7833826 8842781.4 8048698.8 7332559.7 7075523.1 8013961.4 6655375.2 6460310.3 7978759.7 6677786.2 10173881.6 5911059.6 9005633.3 7889242.8 8167118.5 7698016.1 8403364 8636165.5 9071696.7 8230727 10388383.8 9026916 10721210.7 9763113 10371037.7 10290494.2 8173707.3 9264200.1 10401289 10270287 7485397.6 8280619.2 8163820.4 9127391.3 9560893.9 10409493.9 8615065.1 10001276.2 9762155.8 8450284 6726652.9 7381518 12221391.9 8808805.4 9347878.2 8798113.6 8196068.8 9018999.1 8302172 8601899.1 7821373.7 8342827.5 8594957.3 7447431.2 1475518.3 7019796.5 7667759.6 7947905.7 7731239.7 9031388.7 7072580 8822442.5 8807122.9 7487046.1 8470019.2 8875074.9 9289585 8945008.3 8430400.7 18184396.3 8228745.5 8526718.8 7966776.7 9180809.6 8398825 8798322.3 11423169.2 8948615.6 8213322 7838925.2 8000480 8850759.7 8276262.3 8163412 8258743.9 8206986.3 8739818.6 8488110.1 8403583 9069438 8882439.3 4166062 9081954.5 8929096.5 8679774.7 9052898.4 8157768.5 8454952.6 13210532.1 8644566 7962326 7889142.4 7675653.2 8061116.7 703.3643_65.8 C01540;C07420;C07671 Viomycin;Pentamidine;Histrelin M+NH4;2M+Na;M+2ACN+2H Multiple NA;InChIKey=XDRYMKDFEDOLFX-UHFFFAOYSA-N;NA 703.3643 65.8 4;4;4 703.3982_65.6 0 17813531.1 8846274.4 7803370.2 1044533.3 9825408.6 9744273.7 9695730.9 19771115.2 13909499.8 6254173.9 16518590.9 0 4501109.4 0 0 0 15933214.9 0 0 9645216.6 7880552.1 7025782 9789286.6 22151507.1 0 0 10734350.1 12177182.4 4189577.3 9321083.7 6725769.9 5020069.6 0 0 7609466.1 11718871.9 17673422.9 12699952.3 11895912.8 8211029 13897958.6 1471122.5 8792849.9 0 9257144.7 6881075.6 0 0 0 9209199.6 13092393.3 15336365.6 0 0 6587231.4 0 12525300 3655063.2 8761847.6 22401521.9 17410419.5 0 0 0 0 12066658.2 5706936.8 4233398.5 13193033.8 13569510.1 0 0 9892846.1 9157275.1 0 0 13219565.9 7381614.3 10737649.7 0 5834145.8 3768324.3 4900337.2 10133843.5 0 14462635.2 8072841.6 14179623.8 6935851.6 0 14602288.9 7167765 9397984.2 4464134.7 8786399.1 0 9516308.8 0 0 11772094.4 0 0 0 12366053.7 8412654.9 5446402.1 8322416 0 7388007.9 9544212.8 6347305.1 18593818.6 10884482 15738603.7 9276965.3 5177836.4 0 6075889 6247034.4 11293953.3 5959916.5 13218232.8 10000283.3 0 0 20035408.2 10709112.2 13269674.5 0 9012616 6115384.9 20166766 7803743 10658624 0 0 0 6001023.3 3043025.7 9017531.4 15940322.7 12272498.1 10745219.3 0 1881262 0 0 14882469.3 37338865.7 0 0 8162817.2 0 7262858.1 7720145.2 11477562.9 8970021.3 9747805.6 8367949.3 10153030.4 0 8783292.4 9343535.8 8942362.5 8201387.6 7939437.3 7996302.7 0 10532812.2 0 9484537.5 10446685.9 10993682.7 0 22108175.7 9903890.3 0 6913162.2 9489454 0 0 7590335.1 16460540.5 9722223.1 0 0 0 7094650.4 0 0 0 9588274.1 0 12392931.8 0 0 0 9825040.2 14046962 10180268.4 0 0 0 0 10056204.7 9510171.5 17145330.1 0 0 0 4378442.3 0 0 0 0 7469358.7 0 0 10351336.9 0 13435752.7 0 0 10292553.8 21190597.7 0 8675765.9 6062712.9 0 0 6678162.3 0 4509072.6 0 10260179.9 13283847.8 17907794.3 4948194.7 11158186.9 5268664.4 12338447 0 0 5283553.3 7503958.3 6209376.6 703.3982_65.6 C08596;C08661;C20512;C20549;C20636 Fucoxanthin;Avadharidine;Aconitane-78-diol 4-(((2-((4-amino-14-dioxobutyl)amino)benzoyl)oxy)methyl)-20-ethyl-161416-tetramethoxy- (1alpha6beta14alpha16beta)-;Tryprostatin B;Lolitrem J;Deoxybrevianamide E M+2Na-H;M+NH4;2M+H;M+ACN+H;2M+H Multiple InChIKey=SJWWTRQNNRNTPU-BWRPRJLXSA-N;NA;NA;NA;NA 703.3982 65.6 4;4;4;4;4 703.4543_26.7 8130345.9 0 0 0 7291020.5 6822196.8 5339064.2 7547211.9 7287435 6029968.6 5576016.7 6090522.2 6185565.8 4795134.8 5982929.2 6856189.6 5630620.2 6830286.8 5661229.8 6328703.8 7129659.8 7346187.8 5802746.6 5693545.7 6879543.7 0 0 7236464.1 7672888.4 0 7284270 5572800.8 0 6095710 6235135.6 3846569.4 5255807.8 7485315 6691204.7 6051136.2 5918464.4 5614498.7 6961323.7 5667479.1 6930808.6 5939167.1 5674739.3 5134385.3 4627619.7 1705917.3 0 0 0 0 6840897.1 5637853 6573204.4 8012021.5 6295354.8 6315279 5562067.8 5329901.7 5834156.1 6832733.2 7093432.1 8036082.8 5285670.6 7208964.4 6111434.1 7590350.4 5200723.6 8244020.2 7567831.4 8915928.1 0 0 6240770.4 5828544.4 5734674.2 7645178.5 6612045.2 6079922.7 5534920.5 5552299 4084624.8 4307894.8 6016577.9 5609779 5979979.9 6079626 6573139.8 4735490.6 4769370.5 6395598.6 6281722.6 4493597.4 5995209.8 0 0 0 0 0 0 5688655 6987121.3 6958663.2 5737310.1 6762249.4 6581817.4 6797990.7 5990546.2 7406488.9 6661179.9 4378945.7 5507912.3 5611013.6 4357510 5257808.4 7776572.1 6495500.8 6564535.9 4948553.9 7026528.8 0 6922045.7 5682135.2 0 6196113 4808911.2 6354605.5 5814645.7 3458846.3 6763752.5 6377432.6 6984585.2 7918990.2 8972660.7 7006394.6 5707771.5 6480766.7 4725085.2 4985430.5 7246569.8 7077352.6 6301169.4 5121745.8 0 0 0 0 0 0 6771563.6 7981346 4462616.4 6775678.2 5297881.7 5739440.8 4509108.5 6904748.3 5078890.6 5542843.5 6053962.6 8349303.3 5620805.4 6746117.8 5302800.6 7431763.9 4970828 6479534.9 7257602.6 7415401.5 6497906 0 0 6198803.7 6571465.1 6243340.4 5047917.9 6250146.6 0 7474881.6 6126753.8 9529869.9 7674273.8 7605916.4 5885689 6581218.1 6540024.4 5194689.9 7000698.2 5566980.2 5448047.8 5327253.9 6624765.2 5699049.3 0 0 3157787 0 0 0 8025314.1 4945423.6 6691760.7 5497350.1 7707719.7 6579906.4 6611469.1 5754591.7 8628266.3 4944261.6 4959417.2 8673877 6408346.5 8010361.3 6028036 7422993.7 5222103.3 7599866.6 5729142 6379764.8 0 0 5127810.6 4008766.4 6002706 3926807.7 5342869.3 6166059.4 6287947.6 4949773.9 6544958.4 5601623.1 0 7204080.5 5303577.6 6001930.2 5311047 6294437.4 6867609.7 5902755.3 6226211.4 0 0 0 6694156.6 703.4543_26.7 - - - - - 703.4543 26.7 4 703.5734_37.7 176610443.4 223938958.1 191820898.9 190741202.7 165700502.7 205924660.9 209864763.5 153908978.5 203064176.8 232681089 183421776.4 228803017.4 206513802.2 242443449.2 196546107.1 211882559 198099104.1 185443372.7 206097021.3 190797711.8 236144016.5 221059454.5 236801961.7 193080987.5 228631096.8 215781901.5 210503673.5 227117601.3 231888146.8 203707686.7 189766112.4 161393522.5 155030215.1 161010694.4 98297244.2 162088140.2 144473481 173820499.8 127935555.4 144494374.5 195302754.1 183360119.6 166960762.3 126939812.1 166571640.5 151452559.8 129223372.4 123329149.4 175850246.6 183847764.9 164028353.3 247717173.8 221706074.3 225495689.1 196057630.5 159987416.4 185008898.7 176725407.9 188919223.6 238195707.2 164037797.6 169462219.8 174886658.7 180541060.8 154511265.1 208214859.2 203386859.4 218867769.9 205418236.4 213527757.1 179860382.6 179825489.8 249624008.6 229207773.2 199954364.5 196925403.3 249628774.9 255180424.3 187210956.8 208119814 246523598.4 209641439.5 117758104.2 176987947.9 179518145.2 140286322.5 212865703 193355487.6 196863387.1 189091309.7 168226828.5 216416775.5 156701093.1 234858371.6 160231431.2 143480131.6 134114597.5 165006778.2 156316149.1 136494008.6 203755004.1 197043847.6 189784684.6 239841167.3 194145873.9 195804538.1 204604212 213310670.4 174913807.8 196119505.6 214780295.1 208402308.5 189993192 201951727.6 166027620.7 224999900.2 185556614.9 168972679.2 184917604.7 177636303.2 171024973.3 158014042.1 168744927.1 185583286.2 165514108.7 159195424 44798487.7 153088987.8 151863006.5 177932077 210707731 188853292 184489146.4 197156757 220848048.8 184624640.6 184355129.7 67736948.3 209522855.5 185045924.9 186620423.8 217342631.7 196605364.4 195464515 157041432.6 165607665.9 229895898.7 218839143.6 242465161.9 231275788.5 243634068.1 216510204.5 141262451.7 198269577.8 105155276.2 242838906 183366954.3 164057219.3 164094193 179725898 203802080.6 193850232.7 175526809.3 175251647.4 171904811 141193313.9 259875751.5 187611846.2 206565613.6 207233666 215571150.4 179921177.9 188456671.4 229495593.1 208677509.5 241004864.9 182206400 153668323.9 185510007.3 226464297.5 201430813.5 195401757.4 155305075 186474486 185054437 178277235.8 133276475.2 172366266.2 178984437.7 207243806.2 202713761.9 181528845.8 145147759.9 165218066.6 160174142.1 212175985.2 176838936.8 98043664.1 156937794.7 219182071.1 208077827.2 199910455.9 227833157.2 171142427 194101611.1 232848148.7 174944852.9 237628745.2 240656839.4 210513228.1 167426703.6 190297647.2 216237602.7 203387883.4 177615059 222847815.3 200080175.4 180808257.5 202055666.3 217604129.7 232115011.9 182599955.6 197152644 191529345.3 188300473.7 178952535.9 231869488.4 166563002.8 188925851.4 240387465 220686432.5 177439880.3 162948805.8 159646456.9 48393977.9 208757246.2 178176655.8 127062460.3 193349571.7 194063294 178774643.4 167383348.4 166744886.7 170346479.1 163690246.1 135558737.5 162767398.2 703.5734_37.7 - - - - - 703.5734 37.7 4 703.8677_65.7 13691226.7 17831201.4 14186856.7 13845517.6 13151058.9 12945779.4 13605686.3 15079635.4 14614134.7 14881418.7 14780430.6 15737766.2 14611953.3 14937616.8 15187931.9 30796569.5 13165424.4 13718188.1 15530922.8 14460337 15545884.5 14401415.4 16967048.7 13752199.5 13559884.3 14378584.9 14127622.6 14447425.3 14495187 12397088.9 14656374.3 12354077 15374181.3 14791316.1 15061890.3 15139819.6 15080827.8 15309049.2 15207660.1 15108008.7 15828116.8 14485369.9 15076072.4 14354290.9 16586827.3 15823134.5 15243466.3 14300994.3 14598286.3 14891585 14094891.1 13894534.6 15937571.2 16007580 16284181.3 13624846.5 15167372 15635071.3 12382160.2 13141133.3 13414470 12499161.6 14129388.9 14474173.8 13832528.3 15883363.1 12368287.9 14756094.8 14905417.6 24413310.6 14257991.6 15003403.6 14981753 16100789.2 14885704.3 14976234.7 15394400.3 15589812.1 15255942.5 15895126.3 15167817.8 14451096.2 15231816.6 14517574.3 13527568.1 13341893.5 14729658.6 14228588.7 13916879.1 12995848.4 18035617 21225825.7 13390542.7 11807256.7 13513137 14216886.8 22209914.5 14007412.5 13384869.4 13786097.2 13300886.7 13992202.1 13276211 15067926.3 14722036.1 14923980.8 15707606.9 15895168.1 12481727 14106112.7 13778482.6 14405823 15397211.7 19031935.6 13120386.3 13803007.6 14861898.4 13725013.5 14308605 13392727.6 12139138.3 15295077.9 12930547.3 14068936.1 15985141.5 15110439 9920870.9 15025729.8 15479446.8 15312306.3 14786409.9 15732230 15426139.6 16291651 21147549.9 21999945.1 16538792.3 5470686.3 15158447.2 14897325.6 15252815.2 16462170.8 14133963.5 14208099 16426503.9 15554899.9 15495026.7 14671188.5 15361286.4 12359688.4 13160928.3 12776276.8 13135952.9 15610572.4 12506983.5 13773710.1 13579419.3 22916254.5 13498442.2 13532571.8 13609827.7 13842069.1 13257149.1 14962439.1 13680058.5 15711972.9 14262817.7 15181105.2 14928958.4 13596077.1 14582397.7 15344233.7 14963824.3 14486974.1 13785786.8 14192932.2 15009661.5 16017993.4 16452322.8 14826543 15958222.7 16508890 15656144.2 14858356 15233501.1 15699200 23353474.2 15829337.7 16296403.7 21314691.6 15833522.3 15793694.5 15905191 15186641.8 22594247.6 15720076.6 15027619.7 10101567.8 14268398.9 14517685.9 14527192.3 14185470.2 15900488.7 22954886.1 15813392 16615696.3 13760935.3 15419448.8 16171391.8 15924628.2 15554283.9 14661086.9 14484470.8 15528622.5 15104868 14499383.9 15759411 15637416.9 15336873.7 15459159.8 15203499.6 14392940.1 25395252.2 13768261.1 14652699.4 14309170.2 13773466 14236333.1 14131609.1 15110053.7 14490814.7 14423802.2 15023816.6 14667206 7097902.6 14989253.5 14584035.2 14410509.9 15462752.3 19363817.2 14038234.2 13027079 15181658.6 13378677.9 13058383.1 12869594.8 17942989.5 703.8677_65.7 - - - - - 703.8677 65.7 4 703.9339_65.4 0 12952587.8 12513641.2 15537338.6 8577960 7493732.8 16188616.2 11238985 21371345 11305786 11635269.8 16483431 7761322.4 5641561.7 7768742 8565271.3 8504533.2 12195491.7 14044696.6 12644939.7 11301375 11899092 11830844.2 7174528.5 24533268.5 14417759.4 8379779.1 9176388.7 10437428.9 11348087.6 10567813.5 17418310 9933176.9 10857451.3 9930959.6 10120729.6 14350570.6 24451551.9 10659434.1 9179389 9796768.5 20596588.4 5791440.2 14404996.9 11205312.5 14042465.8 11829131.1 8002365.8 10171077.3 8065638.6 14759531.5 15845659.6 9052684.8 9600296.1 5803617.6 6206458.6 20263608.6 18410600.5 6329661.7 12159486.6 20302289 18144696.4 4477786.9 8192055.1 18296832.6 13495586.6 11094874.2 9746804.7 0 13754829.9 16487991.3 11163069.5 12333702.7 10093957.7 12315768.8 10260289.8 7967725.3 19170246.6 10827111.8 15394602.3 15983424.7 12628049.4 14243364.9 5337210.2 0 13121879 11047186.9 11656152.1 18425814.1 8860655.3 9706343.3 10593280.2 8147262 7686910.5 6657865 12788551.8 15247777.7 11022244.9 11973932.5 11174486.2 10851688.1 14249768.3 10408479.1 7906286.5 12266200.2 10953833.1 7321639.7 11650632.3 9306742.6 15313428.7 15505840.5 10523307.7 13282686.6 13405651.1 26987759.9 9170377.8 7606732.5 6790699.1 15391412.7 9783604.6 14525272.5 8278642.8 12954092.1 12646501.6 8004246.2 9205724.4 24334792.3 8732320.1 15027165.7 9293202.4 6959304 9640038.5 23527084 12859374.9 13106439.4 10669207.3 10229690.6 0 12853501.3 9281261.5 14506747 11181959.7 16299322.8 12802142.6 8817683.1 9043424.9 14893310.6 10450820.1 14873278.2 9990857.4 13397287.4 8487355.1 12138435.9 8107096.6 8087772.9 7656258.6 12975414.6 12369956.3 15600669.7 8910359 13010286.7 13262918.7 9210327.9 14734363.2 9094917.5 10735276.2 9727150.1 7938461.9 10251085 16979432.8 15213574.5 12941016.1 10619100.2 13276036.6 6527979.7 26710078 12947495 13210709.5 7425480.9 12951006.4 10628735.1 9657228.3 8072715 23896067.7 11737234.1 19767649.7 20131453.6 8576195.5 5698625.6 0 9796628.3 13572190.3 9495379 16601859.5 18628949.8 9549308.2 12716724 0 12424658.1 13163782.1 9552408.2 8171263.3 7314612.8 6822319.9 16384089.8 11283280.7 12372862.7 27853824.1 7114632.3 10684134.1 6513417.8 10011133 17883812.4 12899391.9 13851382.6 8401321.1 8915835.5 12692283.3 8358121.7 13226976 9488966.8 13324291.3 8765449.8 10790494.8 13089343.8 23211718.6 10488209.9 16123449.2 10830904.3 12525500.4 16075308.3 8138150.3 8042398.5 10541684.3 0 11131474 17776973.5 13376717.1 14188451.8 17527197.8 9314776 13205856.8 5795982.2 9175394.4 10760378.3 14033960.1 9751161.5 703.9339_65.4 - - - - - 703.9339 65.4 4 704.3675_65.6 2174738.2 2800584.4 0 3104589.2 2829913.3 0 0 2650926 0 1643802.7 0 4016921 7148995.7 3770558.8 1524340.3 1759120.1 1186390.7 1214949.2 4497231.8 3794932.6 1505743.6 2102927 0 1992673.4 0 14437948.2 1722784.7 10036137.3 2985979.1 11237850.7 2638416.8 1794981.7 2193793 2258466.2 1956814.2 0 2086604 2045673 0 2688960.5 8857952.6 2125685.4 1759548.2 4216031.2 1663198.6 3953187.8 1906965.1 2380927.8 2687164.7 2779894.5 13735526.7 0 0 9538898.7 4254981.1 1909991.8 1649219.3 6599897.1 2394330.9 0 3454217.4 0 1410577.4 2457349.5 0 2670340.4 0 2851461.8 2032423 3079227.1 7849167.2 2338972.2 3018832 1684151.8 2610513.6 3005579.3 2129698.2 2338673.5 2858285.7 2283070.1 1487074.2 4678361.9 3543029.7 2387858.9 2835581.1 6215489 4023991.8 1958113.6 3366528.4 2869655.6 1981787.3 2560895.1 1733458.5 1704197.9 1598261.7 1579366.4 2014070.4 20625187.2 6902790.3 0 0 0 0 2164024.1 2412032.8 2710084.5 3235896.9 4431478.3 2598087.8 2282721.3 5284741.2 9195326.4 2472511.1 2149018.6 2567525.6 2431261.4 2088924.9 0 2227399.6 1930128.7 0 2400409.2 2833033.3 12295689 2322258.9 2699557.9 3530849.5 1695434.5 3743413.7 2206889.8 1600392.1 2027093 2785271.8 2578456.8 2781407.1 2479475.7 2164764.6 0 2180712.6 1869695.2 2115975.1 2623769.8 2609424.3 2792796.6 2855483.8 0 18773309.5 10213110.7 0 0 2095144.7 6978126.1 16939043.7 1513268.3 317071.3 2375462.1 2145554.1 0 11591432 5706181.9 3165434.8 2191939.8 1451585.7 7339841.3 1853497.9 2015796.7 1655259.4 3147255.3 7858333.1 1051432.4 5373016.4 0 2493245.4 0 0 0 2404336.9 1233301 3346968.9 3125902.6 2945648.5 5598981.8 1674702.7 0 3849319.3 1956377 3246296 2989519.7 2319330.6 1454801.4 2198960.1 3193511.8 1494832.2 3207413.4 2719952.3 1860080.6 0 0 5835150.7 0 0 13963345.7 2305857.8 2597925.2 2601070.7 0 0 0 2536081.6 2887498.5 783541.1 2604317.2 5415445.7 9400517.3 2087186.3 3209259.7 3513343.4 2328482.5 4707919.8 2905641.8 1601780.1 1729972.6 0 3782156.6 1658294.2 11523512.3 0 3187115.3 2843183.7 2540952.4 2209899.2 2858744.5 2087289.8 2240358.2 0 2734598.1 1976138.2 2539801.7 2443656.5 3147780.7 2346816.2 1889737.6 1901442.4 0 3176353.9 11803869.4 2051858.4 704.3675_65.6 C15822;C20165 CE-108;DSLET;2-Ser-thr-leu-enkephalin;Enkephalin Ser(2) Leu(5) Thr(6)-;D-Ser2Leu5Enkephalin-Thr6 M+H-2H2O;M+NH4 Multiple NA;NA 704.3675 65.6 4;4 704.4567_26.6 5423251.2 0 0 0 2969650.5 3034268.3 0 2541224.1 4484350.7 0 0 3297755.5 3605984.8 2816131.7 3718161.9 3514042.3 3347999.4 6887005.5 1595878.7 2438241.3 2354750.7 2739272 0 0 0 0 0 0 4315494.5 0 3178545.9 4131598.9 6045870.5 4267102.1 2543672.5 0 841847.3 6338251.6 3660063 0 2253124.9 1972697 0 0 0 0 4315365.5 2053872.2 0 0 0 0 0 0 2765949.4 0 2565650.8 3597178.3 3905419.4 3812242 3333242.5 0 1374281 2257167.7 0 0 4729555.7 3768316.7 3352251.3 0 0 5088578.2 4031089.9 4627047.1 0 0 3136374.9 3829768.6 3956003.5 4932518.8 3825894.7 3009132.7 0 4120002.2 1242676.8 2507152.2 2260705.1 2846612.7 3956813.5 2649414.6 0 2667241.6 0 5305943.2 3901843.3 0 0 0 0 0 0 0 0 3118913.4 2453938.6 2784635.5 0 4302887.9 0 1816789.4 3346731 3751887.5 2663673.5 2868171.8 2912392.4 3153850.1 0 1489844 3247708.3 2652080.5 8783354.3 0 3292952.7 0 3878777 0 0 3472176.4 3167758.9 3400333.7 2458953.4 0 0 5552218.7 3748508.6 2466187.5 4372113 0 0 3834769.1 3774541.8 2327200.4 3480883.7 3358157.8 3679783.4 0 7228446.1 0 0 0 7697753.6 0 0 3614164.1 5033902.3 3314637.9 3637034.2 0 10330756.3 3619722 3041056.4 3015849.6 2987134.9 4089899.6 2903079.4 3076927.3 0 3877983.4 0 0 3541234.1 3362250.6 3324135.5 0 0 3077434 0 2882970.1 0 1943251.9 0 3198071.9 3544675.9 0 0 2918150.5 2967745 3115004.3 3606592.8 3461008.4 4204028.3 3688764 0 2998771.7 0 0 0 0 0 0 0 0 4245216.3 0 0 0 4796728.9 3488146.2 3073994 4737325.7 4895039.8 0 0 0 0 3788372.9 0 3029168 2962059.4 0 0 3037541.3 0 0 0 0 0 2176018.4 2969588.4 4433919.2 1234785.8 0 3805316.2 1991876.2 0 4086638.8 1738997.8 3437770.8 4057949.8 0 4859466.3 0 3366083.3 0 0 0 0 704.4567_26.6 C06633 Erythromycin D M+H Unique NA 704.4567 26.6 3 704.5792_37.7 66799247.1 72900120.3 58424198.6 58546005 60425745.7 85479157.2 68338415.8 52197843.9 65991526.1 74954301.4 54346172.8 89871665.6 88019485.3 82313790.3 65528352.6 69691180.5 62095414.1 59181721.3 63043411.9 71769575.6 73511325.1 68659017.9 75169502.5 72187699 99794493.9 80851604.3 79223450.6 70488111.3 75569113.5 57997466.5 60147233.5 61523589.4 27190589.8 64262908.8 40501249.9 43715936.1 34877199.2 69081101.9 46482409.4 59226891.8 66635966.2 69205798.1 64376574.9 40868308.2 57657752 70334776.6 52331330.4 44946366.4 53467148.9 60835516 63169173.2 74325254 79246318.1 66877584.2 68617345.6 50458560.4 65551830.8 53276407.7 82941579.4 80287462.1 50090213.7 67319445.2 63342048 55282974.7 57867378.3 60901478.4 81158663 78191316.7 70609754.3 75426408.3 70393418.8 80190179.6 85441391.1 78641405.1 73447195.5 71788548.3 94065050.5 75350345.1 66134785.7 72254269.3 72486115.6 89208870.3 38756251.8 52325701.3 54161971.4 34671457.1 80618329.6 65651914.2 65539393.1 54192010.7 82935347.3 86788257.6 46012582 78346261.1 47118904 54307895.5 41699089.6 58723993.3 56132313.6 42434217.5 70174317.5 71102700.2 74828670.8 71725713.1 76914398.3 75126160.4 69157161 61252507.8 48831595.9 64725820.3 58894337.8 71036254.9 72127439.1 79678566.9 47853321.5 73485325.2 50459178.1 54432570.4 60485475.4 59429538.8 67318291.9 41436071.8 55747194.2 74119104.4 62514992.2 63350895.8 11301295.9 45521187.2 62299546.1 78143195.1 62622225 55925638.9 62865582.8 69628539.2 78997919.4 60972964.7 64298765.4 21867790.7 84236682.6 53271873.6 63812572.5 76884812.5 59713349.9 78544295.5 62212897.4 58650795.5 83124877.4 67726436.6 87979611.8 69240891.7 79382479.2 69015926.2 49050858.1 86478386.6 30181782.1 93730255.8 51198575.2 57129581 75293981.9 48814796.2 66294430.5 52268045.9 70659446.2 65406365 63800394.9 36714050.5 69071967.2 61171953.8 65052878.8 59886661.6 58005722.4 48924896.8 80606777.6 81644491.5 73391572.9 90996342.2 51083765.1 47784827.8 63110685.7 76906588.2 77973324.9 76207896 62693647.1 75747133.7 67839027.8 79591944.8 44713217.5 62042797.5 63322688.6 72739338 89612331.2 66002825.6 55909338.2 58106339.8 63754478.5 72566796.7 68895448 38230017.7 48504354 84377470.3 85246318.7 84380116.5 90799568.6 58954754.3 76033270.7 92476222.9 60809452 72247334.3 80550318.3 55980441 56002790.2 55450017.8 74553779.1 60295778.6 51533801.1 79589729.7 59413692.8 70582908 81255635.8 63089668.6 78760628.3 63301791 57880330.9 73778531.4 64535106.2 59911969.8 75442563.2 55715019.5 76773404.7 79143814.7 72130772.5 66164785.2 47092858.6 67939597.1 22994317.1 72385803 65970405.1 42269716.7 68698143.6 66754492.5 61275247.8 68980067.4 66136635.6 47747890.6 37329590.3 43339835.2 54347376.7 704.5792_37.7 - - - - - 704.5792 37.7 4 704.643_55.6 7147215 0 0 0 0 0 5490101.4 0 8414900.4 4269255.7 4507656.6 0 0 4559852.7 4294155.7 0 3634270 0 0 0 7014704.2 6283294.6 0 48138673.2 0 0 0 0 6923101.5 8172281.8 0 0 0 0 0 0 0 0 5490916.6 0 3410067.3 6581547.3 4419108.8 0 0 0 0 8059130.8 0 0 0 0 38463907.5 0 0 0 1358801.9 0 0 0 0 0 0 0 0 1265975.4 0 2791006.6 2159581.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1993727.4 2889706 36404522 35105563.1 0 0 0 0 0 0 3021836.7 2092833 0 0 0 0 0 0 0 3903019.6 0 0 3309626 3911514.4 5097912.7 0 4684177.1 0 0 0 0 3186844.4 0 0 0 0 0 0 4157093.7 0 43453120.1 0 0 3172381.2 0 0 0 0 0 0 0 0 0 0 0 4527827.3 0 0 4123773.5 3231233.8 2902364.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5029587.3 0 0 0 0 0 4869854.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5873271 3756392 0 0 0 0 0 5912770 0 0 0 0 2763452.7 0 0 0 0 0 0 0 0 0 0 38365997.4 36065194.5 1911506 0 0 1832039.1 2917406 3012062 0 0 2959447.3 1881913.9 0 32229717.8 0 0 0 3720256.8 0 43947761.9 0 0 0 0 0 2429872 2301506.6 0 2918305.8 0 0 0 0 0 0 0 2607075.1 0 2147995.4 0 0 0 3300951.5 704.643_55.6 - - - - - 704.643 55.6 4 704.8699_65.5 18263646.8 14501688.5 14537557 17566442 24954140.2 12010972.8 13348183.3 14348985.4 14478261.4 12981874.1 13552460.6 16503994.2 16648724.3 15056516.6 14745124.7 13411928.3 11942074.7 15913812.3 13785004.4 13400736.8 16537026.4 14456741.1 11911630.3 15418800.5 16866809.4 14591266.5 12741498.4 14500276.9 16433390.2 12355973.7 14133158.7 13068047.4 13283797 16047461.6 16052988.7 14568122.7 12929689.7 16300242.5 17810348.5 19291071.7 19280699.6 18721903.5 14818419.8 12989253.7 17983576.1 20565631.7 13049881.6 9626122.1 12994906.2 15760543.2 14228042.9 9496507.5 13487840.2 19545441.7 15903448.3 15562393.6 16152132.1 14441725 10210539.3 16123187.2 20026701.5 12939111 17568499.8 11951998.4 18373448.8 16614215.6 12260599.5 16249326.5 14498142.8 17946008.9 16223607.2 18452973.7 13759309.4 14608603.1 18016222.9 15022489.3 15973575.4 15479064 16934510.6 17477083.3 19029780.4 15509062.3 14142834.9 18227818.9 13046861.9 13941222.1 14252470 13731386.4 15967332.8 11791646.1 13415946.6 10869745.3 11346680.4 12997900.8 15091853.9 12508199.8 11002201.8 13737047.8 15633110.6 19615867.5 12174165.8 15666198.3 15733425.1 14874270.3 16364832.9 17875240.6 17016486 13856318.4 10384122.8 15573732 15936577 11372407.7 15516659.2 16176048.5 13395620.6 13649000.2 12085134.7 12189154.9 14905899.7 14681734.4 11976943.1 12337564.5 13351759.1 14243571 17289758.4 9697845.9 11114744.3 16661440.4 17141246.6 14510619.3 14281486.8 14556221.9 14269428.2 15066233.3 14810931 13333773 18334242.5 6628459.6 15096693.8 12822630.1 17654343.6 19090998.8 12364134.5 20004447.6 17571256.6 16027488.9 18547625.3 16872231.9 17131084.5 9584387.8 14390591.8 11850144.8 13161804.6 13404138.3 11655388.3 12109272.3 10542950.3 16047835.3 18847088.8 12686681.9 13237709.1 17334694 12866102 11750171.6 14529688.3 12155148.7 13989093.5 14857482.4 13246589.9 14288205.4 15115303.8 14874149 17042600.7 15684608.7 12417851.3 15349131.3 15566230.6 14456394.8 15676289 17448969.2 18560307.3 20039209 17193613.7 19930888.4 19031056.1 14935886.7 18172522.1 18039312.5 19192702.8 17378263.7 15855409.4 15778458.6 19068077 15377950.8 19746975.3 17358600.1 16653498.9 10451160.6 15670999.1 16727880.2 18083763.9 16232614.7 16195712 15524861.2 18065758.3 17454817.9 15019081.2 16411541.2 15300970.4 18978243.1 14719544.7 16328070.9 18226649.2 16572226.3 18681959.3 17535224.2 10680471.2 16696221.6 16144787.6 14812421.3 15878082.8 17598048.2 15230283.9 15083012.8 15389225.1 15889603.3 13714990.9 15604796.1 14936497.8 16956576.9 16020168.4 16398786 14382977.1 14799950.3 3895650.9 15209657 14388775.1 14254900.5 13969240.3 11667467.9 14264214.9 12529747.9 16896552.5 14303555.2 10871835.8 11363507.6 10431553 704.8699_65.5 - - - - - 704.8699 65.5 4 704.915_65.5 0 0 0 0 0 0 0 0 0 3496598.9 0 0 0 0 0 0 0 0 2860587.3 0 0 0 0 0 0 0 0 0 0 0 4536628.1 0 0 0 0 0 0 0 0 0 0 0 0 8550411.2 5638823.1 0 5429829.9 8802466.9 0 0 6415807.8 3699406.1 3649839.6 0 6657576.4 0 0 0 5580525 0 0 4251051.8 0 4836267.5 0 0 3571821.7 0 7528907.6 0 0 0 0 7045012.3 0 0 0 0 0 0 0 0 0 0 4618155.2 0 0 7915118.3 0 4481904.3 0 3612879.1 4635731.3 0 0 6997926.7 0 0 0 0 4853184 0 0 0 0 0 0 6047375.1 5792739.3 0 0 5296396.1 0 0 4674599.4 6704163.5 4189011.4 2268186.5 0 0 7601303.2 3658814.4 5689031.8 0 0 5407302.8 0 0 0 0 0 4900591.3 5593599.1 4859025.1 6362009 2301385.7 0 0 0 9510016.2 0 0 7180115.1 0 0 0 0 0 0 5505750.6 0 0 0 0 3967919.2 0 5222351.8 0 0 5122031.6 6657482.2 0 6296081.6 6162796.8 0 4351791.5 6924381.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12766155.2 0 4047456.9 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 4072143 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6453635.3 0 0 0 0 4571620.9 0 2858712 704.915_65.5 C10977;C10978 Thiadiazolidinethione;5-(4-Bromophenylimino)-34-tetramethylene-134-thiadiazolidine-2-thione;Triazolidinedithione;4-Bromophenyl-12-tetramethylene-124-triazolidine-35-dithione 2M+Na;2M+Na Multiple NA;NA 704.915 65.5 4;4 705.416_65.7 0 0 0 0 2965721.5 0 0 0 1179013.4 1863627.9 0 0 0 0 0 0 4497792.4 0 0 0 567604.5 0 0 0 0 0 0 0 0 0 0 14265683.3 0 627459.2 0 0 11759572.2 1228249.7 0 0 2662429.8 0 3970966.1 1457592.3 1775236.8 4601372.8 3731561.2 2346375.8 0 0 4364509.9 1888920.1 0 0 7304584.1 2716048.5 0 0 0 5439338.9 8201547.8 1264376.7 0 590107.8 1774174.8 0 539341.5 0 2079931.2 1072809.2 4241210.7 0 0 1787833.5 0 17815939.6 0 0 0 5921932.7 0 0 2344759.9 0 4122943.5 0 0 4350368.9 1539457.6 1513398 0 4718858.6 0 0 0 4463170.5 0 0 0 10721838.2 0 0 0 0 2063210 3083511.8 0 84272.8 0 2332225.5 5751067.6 0 0 385193.1 0 0 0 9746658 0 3350035.5 7122352.7 0 0 10721241.9 2252902.4 0 0 0 6152180.5 652874.2 0 0 0 0 3750281.3 0 0 0 0 2879690.3 1928559.9 0 0 0 0 0 780854.3 0 5950054 0 3747030.5 0 0 0 7571807.7 0 2261976.1 0 0 2027142 0 4813957.3 0 7019416.1 0 5019194 0 0 0 2155754 0 0 931660.5 0 0 0 0 0 0 3348067.3 0 0 0 0 0 0 0 0 0 0 0 1276194.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175309.6 3059633.1 0 0 1935888.4 5804331.7 0 0 0 0 0 0 7059726.9 1791056.7 0 0 0 0 10283777.7 0 0 1171348.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 705.416_65.7 C08919;C11606;C17038;C17075 Yamogenin 3-O-neohesperidoside;NAc-FnorLRF-amide;N-Acetyl-phenylalanyl-norleucyl-arginyl-phenylalanyl-amide;Ophiopogonin B;Timosaponin A-III M+H-H2O;M+2ACN+H;M+H-H2O;M+H-2H2O Multiple NA;NA;NA;NA 705.416 65.7 4;4;4;4 705.5793_37.8 17980725.3 23253833.6 17927884.6 17600323.7 16455797.5 19588228.7 19908920.6 14674938.8 19198273.3 21850996.8 14169957.9 21461996.5 18132831.9 23782021 18405554.1 21198220.5 19126379.9 18249794.4 18799639.5 18851411.2 22854367.8 20738394 23478401.4 18522434.2 23688068.4 21026424.2 20088985.9 21100604.3 23017957.6 18222195.4 18115871.8 16073118.4 12897700.3 15381533.3 9647384.4 14628510.8 13901725.3 16939561.1 12372411.4 14830915.6 18605152.1 17327659.1 15213044.5 11704851.4 15999751.1 15041576.5 13115264.1 11802663 15872150.4 17191826.4 16147693.1 24440517.3 20458838.7 22240289.2 18915994.2 16701435.7 17989335.7 17081215.7 16581991 21837849.6 15164446.8 17331682.8 15663448.4 15954996.9 14672384.4 19838476.2 18998745.2 19776863.9 19221046.2 20895300 16538014.5 17905582.5 23732442.4 21584836.4 20575950.8 20800851.2 23482136.1 24476018.9 18074663.3 20423296.7 24309529.8 20454995.4 10048331.5 16937021.8 16963073.6 12600315.1 20211107.6 18423273.2 18925090.2 16586815.6 16136095 21274033 16864477.1 23045200.6 15589822.1 14211832.9 13161388.3 16311840.5 14976117 11816803.1 20234083.7 19885390.7 18164532.8 22858237 18397758.2 18779194.1 19676773.7 20663412.7 17661735.6 18313133.9 20532682.7 19949236.7 17477647.1 19037572.1 16802869.7 20767825.9 17661006.7 16809797.1 17143464.2 16812051.5 16930140.6 13962694.7 16132999.9 17796739 15927737.9 15543411.2 3424750.6 13940908.5 13840285.4 17307672.2 20093502.8 18325127.9 17334349.2 19208611.8 21284179.5 16943947.4 17556418.6 5315953.8 19901200 18207266.8 17813352.8 20741799.7 19000744.3 20188329.8 15359833.7 16758904.7 21758042.9 20472797.2 22549396.5 24747154 23041278.1 19725800.7 13633260.5 18957285 9219801.5 23360383.4 18413593.3 16037697.8 14841290.6 17779233.8 18731819.1 19661980.4 17879105.5 15813394.7 16802040.4 12535045.5 24085659.4 18334382.3 19741406.7 19956489.9 20624581.7 16632975.4 18266207.7 21766750.1 19388441.1 23316718.9 18838728.5 15144330.7 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glycerol;Selachyl alcohol 2M+Na Unique NA 707.6161 32.9 4 707.9285_67.8 0 678131.9 2059841.3 0 2123492.7 2094827.7 1227581.5 956586.7 678977.6 963645.1 2055141.4 1326154.2 989024.7 0 1845217.3 482151.3 1363478 632799.1 1689019.9 1331479.7 5056581.9 1275547.8 959085.4 2291602.9 2171831.9 820905.2 0 1149379.8 2429609.5 2618866.7 2276344.5 518299.5 1067311.4 551687.2 1681498.4 1394889.5 2290156.8 1436310.8 1623426.8 2056355.9 1223870.7 2167216.5 3124467.5 507466.3 6721549.2 2017128.5 2418877.2 1891948.1 864565.7 1540273.1 1743616.9 1762442.1 2486074.3 3976117.2 1025575.4 1359240.4 1448493.4 1710928.3 4065419 1266123.7 2580376.7 751890.6 994272.1 2453073.4 2255633 1880348.1 0 2460650.8 1459975.5 1060525.2 1580154.3 1958824.4 3348678.7 3109072.7 2811912.8 0 768793.1 3030507.1 401409 2338262.4 0 1927822.5 3249569.5 3218173.7 973155 179271.9 1653881.6 1468075.8 756579.6 708835.9 0 0 1909570 2722365.3 705180.1 0 450366.5 0 2650073 1351605.6 2000165.9 4584888.4 0 1321593 2055639.6 2305314.7 2852869.5 1377393 1342458.3 2587829.8 1171429.1 1017501.2 1462758.7 1550835.5 1376666.3 1224503.9 1278630.1 0 692885.3 977938.1 740126.6 1427496 2197781.5 6620228.6 1895898.7 1761567.6 0 2582879 1731066.9 1436687.1 1605156 4453857.7 1866129.2 1480642 1277405.5 1759037.7 2275881.3 0 2390603.6 536664.5 1396152 766880.5 847018.2 387672.7 1051921.1 664400 1062465.2 1271943.4 1586600.1 3350730.8 0 415273 806069.1 1600509.4 1655551.9 1790113.7 828894.3 268073.2 0 1838264.7 1653479.7 176950.6 747074.9 0 406252.8 2916275.5 1014117.7 3010616.2 2190678 2464728.8 1685943.6 2605703 0 0 703810.7 3260236.5 1308890.8 0 2064442.1 2431718.7 4353284.4 2577834.8 4139192.8 2095957.6 1439470.7 2038204.3 629564.4 2113040.8 2020136 884643 1797893.5 1956237 131453.3 1557393.1 1897766.3 1001741.7 1114280.8 2147372.5 893456.9 2305911.8 2798238.1 4041080.7 7610237.4 1311325.4 1210556.8 2751230.1 1126751.3 2957075 1674366.7 779030.5 3156931.7 1515607.5 1724460.5 1073408.8 937813.3 2193162.4 2531716.7 1915074.8 2121773.9 1740547.4 1274717.1 1627576 1331441.3 0 2322479.5 1803270.4 2179604.7 867907.2 1823987.4 2181209.8 1790905.5 955093.4 1277957.6 1973799.8 0 912613 1496622.7 1886752.2 693225.7 1784710 559568.9 702922.9 2208675.5 0 3272959.7 1951499.4 1024243.4 707.9285_67.8 - - - - - 707.9285 67.8 4 708.3505_52.2 0 0 0 0 0 0 8054809.5 0 442844.2 0 0 0 0 0 446026.5 3931726.2 0 4044061.4 4640950.6 137171 0 0 0 158159.8 0 9678582.4 8004591.8 0 0 375622.3 0 0 0 2273894.6 2496379.6 0 0 209491.3 1739971.2 4160198.4 0 8492482.2 924421.8 4030354.6 913770.2 420049.2 7134857.2 139068.5 10225705.4 5759795.8 0 10004673.6 4058862.1 5822446.7 0 3143185.4 0 919080.1 0 0 0 0 2030672.5 0 1162842.6 6587264.2 7134610.9 0 1384386.7 7035619.5 8217881.5 0 7465907.5 0 5419489.7 8492660 0 12788661 3759878.8 0 634349.6 0 9214897 0 0 0 6116173.9 0 0 518525.3 1381441.7 0 1777763.1 983166.2 0 0 0 5237604.4 4272236.6 8922556.5 9069098.1 5545223.2 5882623 836679.5 7267220.6 0 0 4687966.5 0 972467.8 4669955.3 867767.8 0 4159530.6 953854.5 1738473 1733495.8 1505161 841531.5 1442085.3 0 1022976.6 3465570.4 6872654.8 1493170.6 0 0 818611 0 5486183.7 1090852.8 878366.8 3065306.3 0 1692915.6 851367.4 0 0 0 1107409.8 1126153 2074820.4 852003.2 1278362.1 0 2137095.5 12746257.5 9123799.9 18646507 14047396.1 7948599.1 0 988864.9 0 0 0 904228.5 0 2781172.2 416369.4 1480814.1 5165233.6 485574.4 0 625371.1 0 2330390.2 786045 0 1130083.3 647687.7 450251.8 0 9458251.8 2663659.6 2373735.2 2057279.3 362811.9 0 4518796.3 6859294.6 680416.8 467250.3 0 0 362692.1 0 342964.7 5894258.8 0 4067794.6 0 0 8286933.6 0 0 10813951.8 6824783.7 11613992.5 0 6122562.9 8368390.6 0 0 0 6194704.2 0 5259978.6 0 422900.1 0 0 0 0 0 45953 0 3327097.7 0 0 0 0 6744463.7 8338831.6 0 4451485.3 5839860.6 60196.5 4951668.4 11963540.6 0 3687409.7 0 0 0 0 5418445 3721759.4 0 0 173497.7 0 1507895.8 5776740.1 7279722.1 8975030.4 0 708.3505_52.2 C08661;C08662;C10391;C11126;C12184;C13900;C18471 Avadharidine;Aconitane-78-diol 4-(((2-((4-amino-14-dioxobutyl)amino)benzoyl)oxy)methyl)-20-ethyl-161416-tetramethoxy- (1alpha6beta14alpha16beta)-;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)-;Seneciphylline;Tebufenpyrad;1H-Pyrazole-5-carboxamide 4-chloro-N-((4-(11-dimethylethyl)phenyl)methyl)-3-ethyl-1-methyl-;Narcissidine;1-Palmitoyl-2-(5-keto-6-octendioyl)-sn-glycero-3-phosphatidylcholine;Ipconazole M+Na;M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;M+2Na-H;2M+ACN+H Multiple NA;NA;NA;NA;NA;NA;NA 708.3505 52.2 4;4;4;4;4;4;4 709.0733_52.1 3337064.8 0 1029247.8 6390774.2 5668202.1 2796130.8 6277882.2 6033180.7 4096598.9 2055661.7 2335425.5 8982355 3710626.2 4370642.5 9173261.2 7339188.9 5174836.1 4424874.4 4494676.7 4839450.4 5554195.2 7532144.5 6105667.9 4398620.5 5380552.5 10150890.9 3411537.9 3149471.7 5121042.8 5148188.5 5955423.7 2263746.1 2688036 6937025.2 4151362.4 5056237.5 4717052.5 8139341.7 8262359.2 6527469.6 6076243.9 7346536.2 4625511.2 3241274.9 4364191.3 3253555.7 7137011.8 5384734.8 10109729.3 13518690.4 7449780.5 0 0 0 4965682.8 5455649.2 5029694.9 7198514.7 2822486.3 4769679.7 3315473.1 2273993.9 3642172.2 8663775.6 3381245.2 0 4279593.8 6859431 3434451.9 9680982.1 3061027.8 4836703.6 7790834.7 7300558 0 1579397.9 2445083.2 5494534.6 4336726.3 7192367.9 2889248.2 4431499.6 0 7640467.4 4263578.2 2925250.7 8557365.8 9370057.7 7381159.2 6159982.8 4558258.5 3853507.8 6874993.8 3814079 8169730 7445204.2 6877343.6 7542245.3 3209485.4 1897294.7 1327882.5 1550544.8 5809057.7 5271978.5 5126340.7 8157525.3 2672502.8 7269287.2 3348412.1 4562277.7 4564091.6 2808120.7 6917137 6100186.8 3986571.1 9818675.9 5597558.8 5489050.4 5538464.5 4772849.6 3579083.9 4044673.2 5167241.5 8820146.2 4335621.6 4543405.3 0 4509757.5 6065987 3862751.1 5414652.6 4403302.5 1215900.2 5143458 8612286.2 6687551.2 6068925.7 0 5468408.8 4722940.3 7134419 11946706.9 5119931.5 6087832.6 5422381.7 3738127.3 0 0 0 12506.3 14862858.4 4426934.7 7373488.5 3517232.9 0 3825593.2 4015301.6 4271831.7 5942657.8 5662831.4 3044821.2 6750858.1 4834361.1 6391693 4608767.4 0 7310267.6 5130414.2 3259397.3 3529286.5 4353676.6 6824981.5 6111267.1 887129.3 8203083 6298469 2936025.1 5890209.3 4421706.8 4055994.9 5451128.4 5792465.5 7747960.9 4464077.9 4117445.5 9142830.3 7158067 9124753 6161383.2 3952505.2 6122892.6 7488246.4 6831300.5 6531193.9 7445721.5 2704873.7 0 0 5791618.2 5009737.6 11461047 6085855.8 4116864.5 3872432.3 4590734.5 3706761.5 3258445.1 7163078.5 6230778.6 5675038.8 4020131.9 3931910.8 0 0 8654667.6 6208530.5 3417817.8 3541733.9 9762368.5 0 2718819 5760735.1 8988487.4 1835522.2 2831376 4681087.6 3274776.5 4103227.7 5374926 4150219 4674692.8 8441065.8 7723486.9 5092905.1 1228632.4 4433201.1 8237628 9761192.4 5626602.5 3744142.9 6038352 6305891.5 4475491.9 12274489.9 8606418.3 4209076.6 5398904.8 709.0733_52.1 C00006 NADP;NADP;Nicotinamide adenine dinucleotide phosphate;beta-Nicotinamide adenine dinucleotide phosphate;TPN;Triphosphopyridine nucleotide;beta-NADP M+H-2H2O Unique InChIKey=XJLXINKUBYWONI-NNYOXOHSSA-O 709.0733 52.1 4 709.1077_60.5 2913884.9 0 1420285 2475947.9 2363595.8 0 1166355.5 1065271 1905839.7 1314716.4 817903.5 1218999.4 1661904.1 1137311.5 0 1429719.5 1800080.9 1500145 924292.5 1308257.4 1703053.9 0 2525465.2 1144662.6 1250623.2 1551021.2 2003188.4 2209522.1 1376846.3 1425518.4 1629736 797484.1 1892796.1 850380.9 1267203.2 1246031.9 1957351.8 1566568 1338376.5 1964600.9 1790634 839991 1927947.3 2608477.1 1626766.7 1764543.1 2608190.4 2300210.1 2022257.8 2103487.3 0 0 2475684.8 2415050.7 1951338.8 1796308.9 1669895.1 1864481.3 0 1005947.4 2146505.9 0 1589607.2 997198.4 737384.9 1159417.2 2249810.8 1260792.3 1208085.9 2277080 1307842.1 2164762.6 1319794.5 1523252.9 1250631.2 1687402.4 1622261.7 1238532.6 2047009.9 2292337.1 1439467.6 1339300 1607045.7 1437904.6 1615180.1 2023145.4 1999938.4 1449857.9 1744810 1581818.2 943194.9 3446151 2606178.5 0 1627113.8 1407566.5 2377340.2 1529622.2 1425978.9 798633.6 0 1487646.2 1264614.9 0 1739521.7 1215145.8 2072253.3 2401120.2 1510614.3 1470464.8 1405237.6 1213462.5 1399001.3 1828769.5 1825498.6 1933973.1 1928096.1 0 0 3803074.1 1249666.1 1718010.4 1305483.5 1482497.8 2045963.1 1510099.6 1651200.7 1330515.2 701119.8 1159128.1 1540200.5 2140234.3 2141993.7 1810496.9 2002457.4 0 1022400.7 0 1081928.2 1978743.4 1530367.9 1420121.4 1737738.2 1673361.3 2260573.1 1031498.1 1901796.9 3166480.5 1282216 688496.6 1643688.9 0 811242.5 822358.3 1158826.1 0 1908038.8 945328.2 1945961.3 1511261.5 3351261 1657179.7 1926813.6 2121012.7 1604245.5 1814058.8 1250843.9 2146536.2 912079.1 2582360.3 1498233.1 1677585.9 1803487 1527037.4 0 1656959 1642306.9 1118089.9 1831512.9 2871077.3 2127258.3 2056501.8 1309435 1789167.5 1350046.1 1891497.8 1358797 2234496 1332180.8 2996768.7 1935049.3 1703498.2 1830553.5 1223730.2 1759006.1 1280491.9 2011214.7 1895206.3 0 0 1355844.4 1271732.8 1555703.2 0 1629911.7 1049725.6 1395245.8 1440643 1438360.7 1767017.3 2235595.8 1561975.1 2069094.9 1713380.6 1841349.9 1255962.2 1656180.9 0 1849463.5 1761573.8 1776523.4 1692367.7 1690331.9 1859840.8 1682689.1 1986434.3 1964609.8 1359579.3 1137519.9 1522291.6 1313294.9 2363221.8 1649758.8 1541351.3 0 1769767.9 1399151.4 1050384.9 1771266.4 1670656.8 1239171 4066995.4 3474969.5 1373659 1527373.3 0 1853558.3 709.1077_60.5 C18076 5-Phosphoguanylyl(3-5)guanosine M+H Unique NA 709.1077 60.5 3 709.8719_65.7 2940919.2 1971912.8 2776413.4 1867066.5 2925745.7 1419383.7 1606119.1 1818384.3 1789893.1 1504405 1711910.7 1962836.5 1755622.8 1838401.5 1722247.5 1421101.8 1400974.1 1282479 1940778.4 1654543.8 2159270.7 1276729.6 1124348.8 1442367 1340694.5 2839008.7 1427314.6 1614508.7 1577630.3 817687.4 1498431.3 1208344.6 1964700.6 2710447.9 2058556.1 1898989.1 1703498.5 1512741.9 1535327 1773827.7 1993427.9 1362190.1 1514665.3 1510621.5 1895283.6 1441416.3 1677417.9 684863.3 1635598.9 2509214.5 2501903.7 1457721.4 1436159.1 2787229.4 1466291.9 1215000.4 1516268.8 1375185.3 1105547.5 1201416.6 1559406 1116129.7 1173559.1 1296925.6 1784456.8 1428558.3 1067454.4 1629536.6 1359786.9 1598494.7 1485518.5 1769044.8 2486431 2027826.8 2795688 3606465.9 1814231.1 1692815 2032193 1820811 1594878 1504410.2 2285174 1894772.3 1521309.5 1900399.3 2006385.3 2241216.2 1657574.8 1476446.5 1661871.9 1652260.9 2143193.6 1513622.5 1859070.1 1792821.1 3140665.9 2321916.3 2398137.4 2241886.9 2229269 2138043.8 2291079.4 2375682.6 3274050.5 2218699.9 1938944.5 2575822.2 1259769.2 1340044.5 1360824.5 1538472.6 1363429.2 1765438.2 1438231.7 1400991.8 1984675.3 1293986.4 3010337 1381300 1231383.2 1536942.9 1616947.1 1370330.6 1715560.7 1458182.3 1228166.9 1557580 1383270.4 1407272.2 1480660.8 1734367.8 1943762.9 1520053.4 1750659.3 1306250.3 2171695.7 925764.9 1605918.9 1811542.2 1471313.6 1540622.5 1343996.9 1497101.7 1572463 1477441.7 1375726.8 2380260.8 3552358.1 1916815.6 2139299.9 1993120.4 1267550.1 1559650.6 1659599.4 2842091.8 1161617.3 1433668.3 1310803.2 1668822.9 1211791.9 1155378.2 1260046.9 1958847.7 1165918 2128401.4 3207640 1443063.9 1412743.7 1140029.7 1610109.8 1644315.5 1443385.6 1548214.1 2505334.3 1467087 1552605.9 1548106.4 1796135.4 1553358.5 1612814.1 1909926.7 1727965.1 1486709.7 2648359.6 1690478.6 1801100.2 2158091.7 2006326.7 1700418.8 1391246.5 1625959.5 1716594.8 1844623.6 1615867.3 1622373.7 1697799.2 3823272.7 2061522 1270476.6 1539494.8 2523191.4 1419123.7 1167717.1 2290897.9 1861120 1121349.3 1344023.3 1399283.4 2077556.1 1613412.9 1453510.1 1812959.9 1534065.8 1596804.2 1401316.4 1719982.2 1278477.3 2091094.5 1647631.8 1711428.6 1761460.1 3139186.8 1897354.2 2935937.5 2248997.2 1858079.5 1600992.3 1466100.9 1849974.7 1708703.9 1515540.7 1678063.1 1669834.1 802536.1 1674597.3 1509888 2308800.7 2839032.3 2851266.5 1616629.3 1649421.3 2070146.8 3317669.6 1928313.1 2292859.4 2318565.8 709.8719_65.7 - - - - - 709.8719 65.7 4 710.3468_52.2 0 11500768.7 1858699.5 0 0 0 7574392.4 535332.8 0 0 638071.8 0 0 485317.6 518553 509048.5 0 0 0 1930299.6 0 981982.2 2367867.8 0 4478615.8 5561931.9 3476339.2 1794039.8 1725809.1 0 3033270 3461589 4066263.9 1541458.9 0 3702457.1 0 1191791.9 8542928.4 526190.6 0 0 1190322.6 567749.4 0 1519072.9 0 2828465.5 0 5926311.3 6599302.2 3710750.5 7515381.4 8871653.2 0 225254.1 11116079.3 2823651.6 1708953.3 492837 480265.2 3704795.7 400470.4 3278427.1 6919731.9 5942275.8 863304.7 0 1175663.6 4808947.8 0 2026607.1 0 759609.8 2433604.9 2265230.1 0 307722.4 0 4885884.4 0 0 0 0 0 878994.8 0 0 1334335.5 1277109.2 0 278146 1207399 2849084.7 457934.8 1883766.5 0 4359843 4882738.7 6804961.8 4768842.8 7081286.9 1403698 0 0 0 9442316.2 0 6363618.4 7920812.5 3336178.3 7781439.1 1998956.1 678463.1 12076562.5 55429.2 0 3495808.3 3966323 0 4487034.6 2151860.9 113952.6 1528933.3 0 3803955 0 2540893.4 1826086.3 5040326.2 559469.5 0 5295897.4 5004501.8 0 0 3883326.2 0 0 0 155614.6 0 550037.5 0 6003678.2 502290.9 3054479.9 3041798.8 4349344 3708525.4 6361367.3 0 1328613.4 724335.1 0 1738862.1 739854.2 1108941.2 1490223.8 4893606.6 7027814.5 3013130.1 2553810.6 0 1028964.1 4930894 0 0 879117.5 793865.8 0 750665.9 2230120.2 6024595 3511337.2 0 0 1110732.3 1537080.8 1593019.5 0 1065074.6 3849892.8 922955.1 5343611.9 810436.1 1012157.3 0 4021803.5 5915843.4 0 683162 5021924.6 2364217.2 15546376.7 705756.1 3712923.5 0 4095585.2 3087759.3 1709250.1 1643058.6 148844.2 851966.2 3184096.7 0 0 1521790.1 228192.2 5456580.1 3559728.3 4699637.8 1215863.4 767878.9 728505.2 113489.4 248412.7 6149287.5 1445986.7 7529260 130417.3 427408.3 2270407.9 4653444.8 0 4123448.8 9969919.8 8911891.4 0 6263107.1 0 5025762.4 359339.4 0 0 0 107551.4 6739051.1 5455971.4 3471357.5 870534.3 0 0 1603808.8 3239967.9 8793778.2 0 710.3468_52.2 C13326;C15105 Kad 1229;Mitiglinide calcium;9-Fluoro-16alpha-hydroxyandrost-4-ene-31117-trione M+ACN+H;2M+ACN+H Multiple NA;NA 710.3468 52.2 4;4 710.5069_30.1 0 0 0 0 136137.8 125636.7 0 0 174537.3 321815 0 0 0 207875.2 0 851812.3 60431.1 0 0 246645.8 83675.6 117009.7 70456.1 0 242013.6 2475769.4 0 0 1464333.3 0 77950.2 121595.7 0 1312383.4 476682.4 0 2628651.9 537197.6 137112.7 144651.8 107141.1 130248.4 76757.5 170797.7 0 646855.4 125906.1 206994.1 0 0 0 0 0 0 884810.8 183923.8 89285 42067.6 126030.2 209176.6 228379.6 368802.6 2912979.6 69731 197709.4 73813.9 136252.3 1701333.6 92210.6 0 9750.1 295620.3 59361.6 0 0 0 266071.7 1076669.2 0 145933 0 261275.9 1200764.7 423219.4 48516.8 108159.1 60963.8 433663.8 186679.3 0 282420.4 0 75057.2 0 286449.2 1198274.3 1282180.8 2491108 0 0 0 0 0 306351 0 0 316693.1 200827 162372.9 397339.8 199751.2 428458.9 0 291573.9 0 847708.4 0 0 260937.8 605953.5 402968.6 81975.4 246661.9 0 1037364.5 48925.4 0 278188.5 0 223180.3 125056.9 0 1236622.3 508344.4 181412.3 0 218126.1 0 450995.4 178496.3 217375 227949.5 665559.1 751545 484331.3 1169526.8 0 0 0 0 0 0 2969009.1 0 72859 637540.4 0 0 0 179400.6 182346.3 166680.6 0 0 0 156501 777198 527054.8 0 802838.1 165171.1 89643.5 139974.2 0 0 0 2454891.7 115535.8 78877.2 199717.2 0 0 860721.9 0 0 282326.9 208890.8 0 0 277343.1 147027.6 491601.4 0 0 165946.5 274109.1 0 0 0 0 0 0 221676 372558.3 0 344962 127180.1 163568.6 214144.9 0 0 103504.9 903925.3 188964.3 150650.9 0 295970.9 0 0 0 251758.2 0 0 0 191216.8 189844.6 0 2203009.5 254159.8 0 0 642290.6 0 3106385.7 0 0 119838.2 325740.2 0 277755.8 129990.6 235062.2 268879.7 0 0 0 92239.8 710.5069_30.1 - - - - - 710.5069 30.1 4 710.5788_55.5 1378991.3 0 0 0 0 1163300.4 859424.4 617002.3 1851491.2 770507.5 2404674 728126.1 712808.3 0 1012985.7 1285403.4 5997330.8 851663.4 1180128.4 0 1168529.2 0 1882085.7 1224681.3 1869032.5 0 0 1225846 5069674.6 1749677.4 2359971.9 0 1328506.7 0 3098527.3 723477.6 790547.4 0 704125.2 537530.8 856290.4 1695686.2 858798.6 0 432343.5 2617215.4 996859.2 0 0 0 0 0 0 0 0 0 0 1440949.9 0 0 0 0 1106925 0 0 1491600.9 0 0 489538.6 0 583960.4 0 0 1355364.8 0 0 0 2778990 0 0 0 0 2369751.7 0 894643.5 593175.6 0 1314234.1 0 5037353.9 1880066.9 504580.7 0 2337104.6 0 654519.7 0 0 1737235.2 0 0 0 0 0 434540.9 519268.3 1360676.8 0 0 0 3274525.5 1303599.3 0 0 324102.8 1314372.7 970300.3 1159365.4 3073800.9 0 756972.5 807306.5 0 0 386495.7 5831058.8 2857465.5 1279467.9 526649.1 2610060 0 0 0 0 0 925150.5 1305472.6 0 0 0 0 1153805.9 1089989.1 1235784.5 0 0 0 0 2420937.5 0 0 0 0 0 758911.2 1061570.8 1353022.6 4775054.5 0 0 1058389 1534662.6 0 0 1819398.2 0 0 1156042.2 2166410.1 828460.7 0 1316369 1186855.9 0 1924244.3 1730342 0 792991.5 0 0 0 0 0 830984.9 1412058.9 5948203.5 0 0 0 0 0 0 629266.3 736481.4 1048481.2 0 0 0 0 0 0 0 0 0 0 0 0 1308337.1 0 0 0 4257907.6 0 0 0 1383495.7 0 0 4224675.8 0 0 753762.8 0 0 1586495.3 0 0 763508 740970.2 0 326214.9 0 0 0 0 366313.4 768523.3 1478982.9 1693946.1 799241.5 2013453.7 0 0 0 0 0 1321061.8 710.5788_55.5 - - - - - 710.5788 55.5 4 710.6528_50.3 1384793.5 14547158.4 17164613.3 17805844 2103394 4030276.9 5601180.4 3564833.6 3734653.2 2620018.1 6016072.4 3626670.2 2862218.2 1668965 4584125.9 3864314.5 3152112.6 2508878.5 3809468.4 3372145.5 3388936.1 3114356.9 4363748.1 5016117 4877836.6 16562367.1 15522833.5 12983204.9 3570812.8 4918434.6 3368101.1 3425942.5 6240683.7 3121029.8 0 3861897.2 4990154.5 5947208 5036663.8 3119252.9 2495496 3975058.7 3783227.8 3472497.4 1993949.7 3153013.5 3364165.6 3073194 15339809.5 16400735.7 11339841.4 12234344 9030275.8 9483750 4251420 4875006 4637276.5 5211117.3 3504647 3333760.1 3281223.8 4710467 6455604.5 2273671.5 2419087.4 0 3705368.9 5412673.8 3752665.3 3091486.8 2721259.9 4594061 4834848.9 3148072.6 12412854.2 11007770.1 3273534.2 4291509.5 4218292.6 3030140.9 4852938.5 1630353.6 0 2144734.6 2358543 2958102.1 3167211 1931931.3 2930514.2 11242802.4 400686.3 3554469.7 16047220.3 2549123.2 4208099.8 2406603.5 5948021.2 19585713.5 18345724 12138934.8 13556410.9 18727838.6 18141076.6 4912436.5 5673592.5 5988091.8 0 7100969.6 6755099.6 578354.7 3478814.8 3445825.6 3523433.9 3972285.5 4061113.7 2494113.3 4058867.9 3322609.6 3671273.5 5362940.5 2144143.1 3095417.4 3397614 19898341.6 2346610.5 2697412.7 0 3372630.6 3952842.7 3261363.4 6661181.8 4954596.8 0 2463804.8 5534516.5 4071792.9 1967844.2 0 5087491.5 3664965.8 2137422.3 1632298.2 2999470.6 2981493.6 485641.2 0 9030238.8 7801132 6284799.6 11301408.8 15568978.4 20749523.1 8589630.7 4188211.7 0 3879590.9 6235073.8 3356772.4 9721800.2 1968898.6 2149620.8 2249891 6957342.9 7053709.1 4471630.8 0 4080039.9 1478193.8 3871221.6 2903426.6 1583869.3 3704638.4 4916513.4 12463149.4 21218146.8 3784438.1 4308140.9 2720128.3 2294857.2 3732994.7 4677307.8 3731148.3 4039499.7 3067333.3 0 3153077.8 0 6342462.3 2155966.3 4172175.1 2754087.3 2521842.8 1869508.1 1886597.5 1952471.7 2750376 7099652 6880789.4 11804050.9 12059427.4 15266952.5 15038976.8 2267937.3 3635654 3693532.9 1281713 2150166.2 2747060.8 4925363.5 6571335.8 4889496.3 4233573.5 6218781 4194226.2 3423898.4 2789593.1 2737863.9 1560989.6 5843374.3 4744024.8 2271491.2 3424154.8 14487552.5 12922379.1 3007255.4 2284105.5 3859587.8 2598300.9 3829077.4 2274911.3 2459084.1 9475843.6 4117431.1 3145973.3 0 3050508.1 3694346.4 0 4405296.3 2541688.1 3205482 0 1883925.4 17147933.2 16805342.6 13928289.7 2548482.1 710.6528_50.3 - - - - - 710.6528 50.3 4 710.8519_65.2 1617158.7 8997276.7 5804496.2 4993300 1230066 2492608.3 2154532.2 3754784.4 1212786.2 1618254.2 4986605.4 2063201.9 2014591.3 4000356.7 3774317.8 1304585.1 0 4695833.9 2768616 1544978.2 240508.2 262831.9 934856.6 627567.1 1788968.4 5116565.3 6547461.9 2055626.8 0 2864123.5 5193388 120738.5 5315694.6 0 1531762.5 3805320.5 1045014.3 1628409.8 1277477.1 1829926.1 2031932.6 2736825.9 1480606 0 2267818.4 1217535.9 3380033.9 407598.7 4935772.6 4575253.5 8107620.3 8404796.8 5725401.4 6125404 0 571334.3 1482060 609568 0 3647337.8 1967547.3 0 3977118 2806918.3 2903028.1 1500256.8 1314028.6 2650986.8 3445601 0 1664049.2 787888.4 0 0 3975697.2 6320407.8 3462665.2 1612584.3 484678.6 542124.8 2451084.3 1343470.8 570282.3 0 1706103.9 762498.6 1132014.3 1173642.8 1675274.6 1865517.6 1428048.9 3695826.9 1202304.2 0 1165954.9 2583935.2 3880696.3 3520724.5 4318365.9 9399505.6 8175059.1 5164354.3 5113462.3 1384421.1 0 2089594 3370671.7 2707634.9 0 923726.4 3861431.9 540319.5 914398.2 1074658.7 1690224.4 0 1652188.4 0 2462368 5341744.4 0 2437201.6 0 3994746.2 1700141.6 1789963.5 1064512.7 1831749 1611089.1 4211524.3 1859543.7 1214849.6 2314201.5 1355695.9 1523462.7 862829.2 0 0 301001.3 1166041.1 2682077 1273755.5 1714384.8 1692905.1 2242992.3 3259267.3 5062933.6 4867714.8 10578434.9 7442771.4 6050224.4 4249695.7 5388745 0 489229.1 509451.9 557442.8 1808082.6 2251941.9 757081.1 2626266.9 375654.7 0 2494965.5 1986019.6 987142.4 3224980.9 2947082.9 1142659.5 0 933327.7 0 3641307.9 6555692.6 4274324.8 0 2066646.7 1192637.9 3448102.9 3745199.5 1518187.3 1522047.6 1415471.7 0 436602.1 0 2758790.2 1002668.2 3941238.4 1554776.9 1569111.8 2464486.1 3636398.2 1660585.7 2536877.4 267205.1 5193428.8 6141142.9 9096864.4 9527034.2 5560427.2 4947134.2 3640640.8 0 3882130.2 947192.6 0 553520.2 3040238.4 1597244.3 2682369.9 2111424.2 340787.5 0 1069299.2 0 3224014.3 0 3303766.5 223172.8 2934835.2 2803741.5 4696783.8 4210226.7 248193.6 1012254.4 0 310853.1 2587883.5 2870071.1 860106.1 4026226.2 1828350.7 3488288.3 0 1212884.8 0 1785619.7 0 0 518910 1568433.9 1271646.9 5584935.2 3417321.3 7907448.3 2859225 710.8519_65.2 C14165 Metrizoic acid M+2ACN+H Unique NA 710.8519 65.2 4 711.0689_53.2 4710286.4 19118321.1 5837193.9 7493384.5 3807940.4 3628126.8 5343514.1 6917610.3 6919803.7 6713513.7 5133975.6 6054222 7028711.9 5908400.3 6329696.7 6016100.8 4290032.3 4122998.5 5556357.9 4667782.1 5382021 4414094.9 4711721.2 5427937.2 4313938.3 1812199.2 4609245.4 4303707.3 3293885.9 4107546.5 5814704.9 2531908.2 6069560.3 6680357 3485859.9 7507618 6024236.3 5904803.8 6581300.9 5990060.1 7884955.7 3786315.5 4467045.5 5004965.1 6000719.7 3303273 5166238.4 5167566.3 2469713.6 3395732.1 11278286 0 4785774.8 1233289.8 8863478.8 3845864.4 6068990.3 5864531.6 2717467.8 4428545.7 2949147.7 4586482 2519888.7 6054561.4 2883490.2 1795179.2 3129234.4 3967633.1 5842665.8 3514650.1 4614487.3 4112108.9 5281034.7 4243258 10478746.8 0 7995804.2 9613559 4362065 3471378.4 4455550.9 2418169 0 5276350.1 5770590.4 5180659.7 8413377.1 6239153.6 4403984.6 5391998.8 1914091.1 7639436.4 5545293.1 3227502.2 8246749.1 5370283.2 6011102.9 10617892 12048923.3 3069336.9 8439911.4 4571694.9 12895152.1 3256740.5 4464355 7568023.6 2566259.3 6004854.2 3260715.4 2214110 2798880.8 5156294.7 4325257.5 2993220.9 2478263.7 7214039.7 6527391.9 7712533 5830380.7 7702668.7 5283294.8 4243031.3 5103844.8 4241200.7 3661501.8 6981441.3 0 5685096 8808343 6503605.1 6851051.9 7222114 1725238.9 5442867 7121529.3 7572554 6720900.3 6183.6 7123171.4 5397338.4 3826162.6 6256629.1 5821465.1 7504052.6 1682578.7 1242877.5 0 0 0 951537.4 0 8202488.3 7817700 8819700.4 0 7995511 8270239.8 8712490.5 8342717.7 3374752.2 6314409 4326808.2 7000307.1 9645104.9 3259465.4 0 6235331.5 5315149.6 6806686.5 3626059.8 7555900.3 7506114.4 7059494.4 1228419.4 6386140.9 7008926 4904649.8 4218033.2 4816551.4 2412017.3 6155919.5 5336499.3 8576127.6 4695062.7 4109748.5 6577116.6 2566556.8 7101923.8 3480809.2 5416031.8 6949285.7 6514463.5 8507337.1 5518383.4 6946826.8 3351170.8 0 0 1547548.1 8663650.4 4611591.4 5524503.6 4451872.8 2632136 4631657.3 4702192.5 2958063.5 3733687.5 6489166.8 6773092.5 6536528.1 4158197.6 3568530 4557535.4 4583805.9 3766120 4886074.4 4875768.7 5883464 7903433.6 3555427.4 3872631.5 3323939.8 14541423.1 5467754.4 4485522.1 5645416.2 5118577.5 7138804.7 5329848.3 8119777.5 5881655.1 6855879.4 7285643.1 1068162.6 7319847.4 8067112.9 3655856.1 7203264.2 4386109 6194515.5 3682477.7 7277226.2 4424433.9 10005063.4 15034367.5 6906417 711.0689_53.2 C11745 Succinyl sulfathiazole 2M+H Unique NA 711.0689 53.2 4 711.3701_44.9 0 0 0 0 0 0 0 0 1173079.8 0 0 0 0 954606.4 0 0 0 0 0 0 3924987.7 3593110.3 0 0 456911.4 0 0 0 673499.6 0 0 0 0 0 2225325.5 0 2426700 0 0 0 704793.7 0 0 0 0 594118.6 0 0 0 0 0 0 2061575.1 0 997082.4 973900.2 1863340.6 0 0 0 0 8749511.3 0 1181465.8 0 0 0 0 0 0 0 0 1534621.2 0 0 0 0 1159325 0 933734.8 0 0 3198849.8 0 915815.9 0 1134909.2 0 1769598.2 0 1423434.9 394361 1045459.6 0 0 0 0 0 0 0 0 9323177 0 3200414.8 0 778145.7 0 612945.6 0 3242068.6 0 1745262.7 344617.8 917549.9 0 0 0 2019233.3 0 755330.7 296904.3 0 727643.6 0 2864623.7 0 3064955.8 0 0 1346107.6 0 0 468238.3 2186052.9 0 0 0 0 3371547.7 0 371039.1 1602253.6 2429950.9 0 0 0 0 0 0 7478319.9 0 0 0 0 0 0 0 0 0 0 0 2450087.6 0 807101.9 0 2899372.4 0 0 3382391.9 0 0 1028671.3 218335.1 0 0 0 0 0 135756.2 1748060.4 3061102.1 965075.5 0 0 0 0 322003.7 1275230.8 0 0 881914.6 0 0 0 0 461617.6 0 0 0 0 0 5246191.8 0 674433.2 2564677.5 0 0 0 0 0 100377.1 2469716.8 1094356.4 0 0 0 3532814.8 0 0 0 0 0 0 0 2018580.4 2537472.1 0 0 0 0 4032489.5 0 0 1776068.8 0 0 1263230.1 4580595.7 0 0 0 0 0 0 0 0 0 711.3701_44.9 C02890;C09341;C09446;C09671;C10062;C20770 Tetrahydropalmatine;(S)-Tetrahydropalmatine;(-)-Argemonine;Argemonine;Glaucine;Xylopinine;Norcoralydine;Gambogic acid;N-Methylpavine 2M+H;2M+H;2M+H;2M+H;M+2ACN+H;2M+H Multiple NA;NA;NA;NA;InChIKey=GEZHEQNLKAOMCA-XKZIYDEJSA-N;NA 711.3701 44.9 4;4;4;4;4;4 711.5694_31.5 3028465.2 3586764.3 981820.6 1049279.7 3640862.1 4091376.5 3092967.3 3729353 4046544.9 6612436.7 3499641.4 3408178.7 3886692.2 4295906.9 4285993.3 3506960.3 3914247.6 4247799.4 5366159.6 5574128.9 6701278.3 3335647 2949870.8 3693603.2 4161447.8 938028.2 1183295.2 3910570.9 5575171.1 2928332.9 5244588.6 3693873.5 2177346.5 5577028.3 4457120.6 2278261.3 4519907 3393057.7 3069535 4156427.3 1868850.8 6045576.9 3943443.6 3517968.5 3355060 2130171.5 4499262.7 2854650.2 1246822 0 0 2512185.7 0 0 3153438.8 2397700.4 3950764.2 6604910.9 2864535.6 4438053.8 3679773.4 2782010.5 2969370.8 2940783.5 2822045.7 5009672.1 3361785.5 3545477.4 2970457.8 4519819.1 3737016.7 3929429.8 2553182.9 4213839.7 3603337.4 4340379.1 1383987.1 0 3510586 5232397.9 3420224.9 2488982.8 3089998.3 4188796.7 4466147.9 2792975.9 4115968.9 6047590.2 4303546.5 4512624.7 2954642.3 3999987.5 3822738 3223142.4 6065405.5 5844525.6 3979329.5 0 0 0 1728976.9 890773.1 1089498.2 3446996.2 5926004 5052573.4 4622726.2 4875364.3 5387144.1 4737436.5 4157985.4 3994452.6 4368181.3 2893664.7 4619880.5 4263365.7 4344446.9 3000588.5 5305565 5477674.6 3496703.3 4639872.2 4834643.3 1209973.5 4893172.2 3869085 1621677.1 3379085.8 5403260.8 3295844 3131763.1 3312413 3980494.5 3549929.3 4317527.9 3612846.9 3636231 8608184.2 3113658.1 3874327 3341211.1 4597196.2 2522177.6 2792560.7 3188415.1 3633960.7 3628899 1369791.9 0 1814106.2 0 120048.6 2350253.1 3772908.2 1499302.9 3153885 3937201.5 3035953.3 3344176.9 4540956.9 4431292.1 3412561.8 4204112.6 6478275.2 5137920.8 0 5383257.1 5095218 3039160.6 3970622.4 5155359.7 4585455.7 3645872.2 0 4870757.7 3833187.5 4676531 3852581.6 5360721.9 4156599.4 2441124.3 4427443.6 5341152.3 3530227 3545987.1 3089957.2 2686739.1 5339186.3 2081133.1 2244350.2 2134242.2 4298979.7 6138026 3753059.9 3626812.9 3457717.7 996229.3 1383739.2 0 3310130.6 58464.1 1141459.4 4754734.2 3624793.3 2376806.7 3905879.9 2875467.6 2927522.2 3331751.8 5344653.3 3813658.1 3762092.7 2381246.7 3247154.3 5204815 4405635.8 6532744.7 3074044.2 4740247 2967309.1 5913445.2 3791182.7 0 2729789 4112154.6 3028695.8 4389346.3 3737381.2 5259047.5 4058945 5724979.9 2734013.8 4235959.9 4329387.5 854545.9 4842857.5 3167275.6 2952443.4 4122975.2 4531134.7 3330256.1 5290415.1 4852433.6 0 383457 3730743.9 3291236.7 711.5694_31.5 - - - - - 711.5694 31.5 4 711.5803_26.6 3671557.2 0 0 0 3918074.7 4317896.4 3030303.9 4408098.5 8167183.1 8487545.2 3098581.6 7359461.6 4817514.7 7819038.8 5075828.5 6203246 5349989.9 3054538.7 4921816.9 7210394.1 8385098 4883194.9 2917783.6 3717654.7 4202033.8 0 0 3238558.2 6762021.7 2769127.2 7625689.5 3823345.1 0 7112520.5 4765741.7 2992355.4 4042970.3 8392963.1 6603934.3 5101102.8 3277367 10775969.2 6923660.9 6185529.7 3920298.1 2828783.9 3528114.2 2096124.1 0 0 0 0 0 0 5075539.2 4492617.2 8032785.5 5459910.8 4185823 4322598.7 3747008.4 3373813.9 6571871 4451833 6376111.8 9203829.4 5034642.7 7037578.1 10044848.6 5340038.2 0 4911596.3 4702521.3 4572913.7 0 0 1614666.5 0 4757624.2 9614744.1 0 3861671.6 2652338.2 5985538.4 4743323.5 3718734.2 5827713 4774829.2 3043654.2 5446447.9 2526534.3 0 3168928.6 4488275.6 7455655.3 5338377.8 5833724.8 2003098.5 0 0 0 0 0 5865537.2 9082903.7 0 4409381.9 3795196.8 0 0 3171510.3 0 3781920.8 2572262.4 4515638.4 2886937.8 4551633.4 4318887.4 4586790.7 0 4886638.9 4688718.9 8648698.3 0 4893847.1 6213193.8 1577397.4 3893383.3 6568574.3 5864617.4 4749954.2 3028783.8 7648897.7 6234799.9 8451757.7 3758339.4 7070272.7 9809379.2 3074890.4 6817214.9 3280861.8 5073809 2101662 3703611.4 5170477.9 8800319.6 0 0 0 2800661 0 0 3069287.9 4264441.7 2015117.3 2498071.8 8349984.2 3714407.2 3906154.2 7238743 8947135.5 4502185.1 3330812.4 7540309.6 4287344.7 0 6232627 5018499.1 3755664 5823703.8 5143635.3 5627501.3 3593066.2 0 0 2815305.1 4445765.1 4313364.5 0 0 2216613.5 8143456.9 6983165.9 6101436.7 5389110.8 6558782.3 3640049.5 11961673.7 5148297.2 4918853.7 3623143.1 4805132.3 8110995.4 5654454.6 7492829.1 4961697.8 0 0 0 0 0 0 5612270.3 7577688.7 6819863.4 5201065.3 0 6814259.4 0 7142884.5 5432190.3 6265086 6373540.9 3730803.4 4969172.9 3909998.2 6511980.8 4072283.7 11300337.4 5233823.1 7063349 2749039.4 0 0 8011659.7 2433418.1 3731044.6 3020455 6041009.3 6523257.1 6147413.7 4003259.1 3887362.3 6656145.3 731341.1 5234100.3 2361230.8 4283861.6 2774256.3 5915545.1 4493003.9 9123948.4 3382124.8 0 0 0 3386750.1 711.5803_26.6 - - - - - 711.5803 26.6 4 711.7818_50 688270.2 3237411.3 2208668.6 4538763.6 534526.2 1841940.5 957563 2545374.1 357153.4 805067.2 1629163.5 513308.6 198678.4 712837.4 1113791.1 1228469.9 1157385.2 1336383.4 1969771.6 1378383.2 1671802.2 434048.9 510034.3 508471.1 667030.2 3005788.5 2287666.8 1528705.4 1186158.8 1304466 561752.9 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14120146.5 2965633 3766669.3 2086325.5 0 2303215.8 3053303.9 3027447.3 3736010.2 3002631.9 0 3764765.6 0 5770484.5 1261326 3129950.4 2656175.2 5255133.5 2709601.2 3201495.4 3068818.9 4376977.8 4401158.1 3904430.1 7600950.7 7740954.1 11345383.9 10530131.7 2377646.8 3631426.4 2865977.9 2547459.6 2318497.5 2131090.8 3725344.7 4024381.6 3564563.9 3738171 4833009.1 1826859.8 2212257.4 2203436.5 3461195.7 3949333.5 4699136.8 3292640.6 3477720.4 3415144.6 9686414.2 8551309.8 2580805.9 0 3635065 2551306.8 3384798.5 2032479.2 2664653.4 6092471.5 2861718.9 3284410.4 0 2893192 3029265.2 0 3392620.6 3364109.6 2795168.5 0 2230302.1 9149197.8 10727044.9 9195884.3 3135753.6 712.6505_50.4 C10154 Juliflorine M+2ACN+H Unique NA 712.6505 50.4 4 712.8744_59.3 0 0 3196132.9 2848550.1 0 0 0 0 1759178.1 0 386052.7 0 0 0 1359881.8 0 482801.4 0 1905692.4 1232260.4 2657155.5 0 333429.2 0 1337551 3677720.6 3231506.4 4874164 0 0 0 0 2026940.3 0 0 2301351.1 1049325.9 373721.7 0 0 0 4542909.9 1609476.5 216094 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714862.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1526121.8 0 0 0 0 0 0 0 0 1472066.6 3401645.4 0 497958.9 0 4824381.8 0 0 987726.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1857038 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1726222.5 0 712.9087_49.8 - - - - - 712.9087 49.8 4 713.0703_53.3 6550944.3 1451748.8 3181889.6 5144225 3987963 4554130.9 5387862.3 7134803.9 5422188.1 5126815 5693204.1 6962058.6 7160001.8 5736254.1 6570860 6283574.8 4558192.5 4341131 6214338.7 4785419.9 5560509 4444737.2 5016602.7 5524274.4 4360901 2247898.3 3133183.5 3516227.3 3492565.5 3074780.8 5604024.3 2861499.6 7554867 6810972.7 3999532.5 8184685.7 6557605.1 6502524.1 6050077.6 7438492.8 10165514.7 4877989.1 5667586.5 6032805.3 7314446.9 4203192.5 6665867 5732172 3234446.2 3711336.1 18713733.5 3756887.2 2695483.5 0 6897430.1 3815550.2 6115135.7 5614065 3625037.1 4264321.5 4710512.3 6411186.3 3036595 7927605.4 2879640.9 2146973.7 2902771.8 3803688.1 4088722.1 3702491.5 4451757.1 4368794.5 5099612.7 4191325.1 0 17115532.1 7621596.4 4450576.7 5040064.1 5039637.7 4961052.6 3770615.2 0 6110185.1 4782108.7 5760328.9 6854258.6 5478357 4479780.5 4347647.9 2459789.1 7238431.9 5089562.6 3186076.2 7564205.6 5198531 5616353.2 9427209.3 10244211.3 4369091.4 9792836.3 7886938.5 7499169.1 3344426.6 12522217.3 10692387 3301839.4 5363026.8 3376591.4 2845843.6 3642671.8 6922713.5 4699611.2 2904549.2 2963207.1 6646423.6 5860784.8 8367094.8 5761848.7 6887078.4 4407270.2 4599109.5 3386650.3 4206386.1 3801383.7 6186512.8 0 3999135.1 7109421.9 9916746.9 4632388.5 10590845.3 5155769.5 5067574 4957370.6 6170013.7 4262702 506601.9 4963552.5 5017402.7 3615174.7 6489971.9 6654904.7 6177982.3 1415959.2 3377581.2 0 0 0 910283 3906033.6 5465142.6 5916100.2 9510184.5 0 5313121.4 5559760.7 5572191.2 6974841.3 4814541.4 5628100.9 7374666.4 8624845.1 5912231.7 2306574 4000990.7 3760422.8 3148239.4 8895072.6 2670725.6 7361009.1 9176775.2 12256804.9 8570077.5 9291043.4 5029410.4 5114026.9 5508446.4 6380419.7 1635693.5 7622167.3 4424726.7 8228696.5 5967328.4 5028376.3 8864297.5 3039222.5 9754233.1 3552895.6 5431888 6687959.3 6302010.2 7591756.3 5208813.9 3135441.6 3043036.8 0 0 3568504.8 7626058.8 7860501.6 15665913.7 4898386.6 2387657.6 7452692.3 6667077.7 1676892.6 2944229.5 6674471.1 8601504.3 5884919.2 8939521.8 5109558.7 6929638.6 4072278.2 4422088.2 5367806.4 5391240.3 6099313.3 5835004.4 4971503.8 3621367.4 9089409.9 2395442 7158949.5 5018970.3 4996612 7269931.3 8824785.2 6200231.4 5354185.6 3340221.5 6005948.3 6306439.6 0 6321954.4 7585142.1 3617612.7 9355218.6 4512574 7758854.8 2680235.3 8329017.9 5335629.5 7382504.4 6758693.9 6540240 713.0703_53.3 C11521;C18644 UDP-6-sulfoquinovose;Azinphos-ethyl M+2ACN+H;2M+Na Multiple NA;NA 713.0703 53.3 4;4 713.1304_58.6 6063454.6 0 774405.1 699953.1 3196835.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 733287.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2967320.9 8346018.5 0 5882426.5 2344935.3 3038107.3 0 4024250.7 1518831 0 0 1018727.1 1617997.4 1334562.5 1667111.3 0 4171288.3 0 1658460.9 0 0 0 0 0 0 0 1550832.2 0 0 3187025.7 1627279.3 0 1586877.2 3433829.8 3473448.6 1432089.5 0 0 0 4049090.4 2729426 1191373.1 0 2618359 0 0 0 4608920.9 0 1513862.5 1000566.1 0 0 2073263.2 0 11983741.1 0 1808196.1 0 0 0 0 851901 0 0 0 0 2661443.8 5902927.2 766730.3 0 0 0 0 576859.2 0 0 0 0 0 4775224.5 0 0 0 947277.2 3993883.3 6635392.6 2181442.2 0 0 0 0 6908961.2 1466595.2 1059322.2 6004514.5 0 0 2983598.1 0 1825440.3 0 0 0 0 1503507.3 0 1082787.8 1334731.6 1050747.3 0 0 0 0 0 0 0 1932975.3 0 6523420.9 5627208.2 0 3590863.2 0 3291378.1 3843662.3 0 6245953.5 2775244.1 0 0 0 0 0 0 0 0 3240495.9 0 0 0 4869182.2 0 0 6390903.6 0 2878968.4 0 69493.3 0 5060257.9 6977497.2 0 6496394.8 3908057.4 0 0 358034.9 532942 0 0 0 1028369 4551639.7 0 0 0 0 0 0 0 0 0 1062658.9 0 5004627 0 6614096 0 4228185.1 810015.2 0 0 1179711.1 996767 7726572.9 0 0 0 0 0 0 1616785.9 0 0 0 6994001.5 0 0 0 6014920.5 0 0 0 0 0 0 0 713.1304_58.6 C13703;C16770 IAA-94;Indanyloxyacetic acid;19-Bromoaplysiatoxin 2M+H;M+H-2H2O Multiple NA;NA 713.1304 58.6 4;4 713.5376_55.2 1415430.5 0 1403859.9 0 1856830.7 1957078.3 883945.7 0 2034764.1 1175741.7 0 1640074.6 1580009.5 1486424.3 1595818.8 1496889.3 1413995.4 0 0 1342467.6 1770401.9 1487243.6 1517069.7 2376594.1 1710936 5815254.7 0 0 1130562.4 1344652.6 1350920 1036367.2 4172235.7 0 1240819.1 1413677.6 1159915 0 1717911.9 1487698.9 1837671.1 1453372.1 1500297.2 0 1159525.5 730218.4 1111189.7 1098720.9 1071458.1 0 0 0 0 0 1523205.2 1435796.8 0 1349365 0 1859935.3 1313150.6 951701.4 1150409 1618974.3 906657.2 907129.1 0 1342194.5 1581432.6 1166226.9 3060312.5 1647032.9 1644507.6 1528865.1 0 0 1529427.1 1443342.8 1589639 1529892.1 1157599.1 0 2033969.3 0 0 1136413.5 2269627.2 0 0 1678371.2 1130321.6 1273669 951388.8 1035025.4 1532816.4 1293800.5 806715.3 5963227 0 0 0 0 5870510.8 1038487.3 1491717.1 0 1141890.1 1131008.3 841379.2 1288287.4 0 1304776.2 1624448.2 0 0 0 1561518.7 2172349.2 0 0 0 0 1243253.9 0 1243986.2 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2134835 677877.5 530671.5 880562.1 824031.1 637977.4 3391467.6 965223.5 711331.6 1068225.9 1033042 836066.7 2302105.1 2740891.3 2610974.9 1186068.5 1125019.9 797146.4 1066006.4 1099484.3 760376.2 0 555277.5 806049.2 717509.9 847388.4 622624.5 0 1346153 736598.7 237080.3 188498.1 536664.3 874636 497324.7 2000653.8 2261208.8 2679078.6 2292133.9 2045792 2302368.3 1086910.1 1169409.9 974535.4 1061850.2 736488.4 1112900.7 1551720 1177010.9 818729.4 2803008.8 875475.4 0 961568 844045.7 3870560 531986.3 514445.9 1046608.2 1125064.8 971340.2 1814727.9 1938089.3 0 1564086.5 794968.7 891975.3 345394.3 568646.5 0 1033712 647378 536969.4 398941.4 0 713549.3 1394202.5 1585428.4 421572.3 1891117.5 133096 598115.5 418564.9 810023.7 1653280.1 1812940.1 2827535.4 2109326.4 2012699.5 1884812.3 0 894026.9 374273.7 1393433.5 722454.8 770137.7 2741809.5 1589906.6 378096.1 624698.8 1744433.7 0 2689017.2 0 2380223 2786099.2 1972781.5 1656535.3 1489577.5 933585.3 1407364.1 0 1879345.8 0 553725.3 1104378.9 366858.8 534930.1 815354.5 606550.8 2927032.1 411793.6 221121.7 2830386.5 0 252227.4 216682.9 1112115.4 656147.2 1353450.1 221025.6 733801.2 1409595.1 1238691.3 1219375.3 932752.9 1834472.8 1516840.3 2069815.2 1514902.6 907026.5 0 742322.5 812045.8 2428913.4 1302365.6 583125.5 715348.6 791541.4 841340.6 1670915.1 2184464.1 0 562183.6 2079879.1 838473.9 2661687.2 2516285.3 783860.2 900455.8 1854620.2 2150952.4 636017.7 405325.6 200091.3 441305.9 1178804.3 489025.2 32729.7 487818 1908380.5 1385818.9 2023148.2 0 858979.9 458550.3 367477.1 0 261214.9 1033848 2681345.3 598769.5 0 1621847 863396 2668433 1364802.6 1737185.1 1794379.2 0 688774.4 668973.9 2013270.1 887792.1 1004001.1 606526.9 864608.1 797189 514814.2 1216594.2 549797.2 545592.5 394699.7 2898492.6 0 747017.7 750347 2653212.3 557062.2 1987989 1534304.9 547795.2 659911.9 600814.5 1377443.2 1809395.1 0 2702831.2 4034240.4 736132.5 0 0 374486.2 1789812.8 0 685897.1 1812289.7 777634.5 0 0 1639569.6 1452351.5 1569710.8 2181431.1 713.7797_50 C03832 353-Triiodothyropyruvate;3-4-(4-Hydroxy-3-iodophenoxy)-35-diiodophenyl-2-oxopropanoate M+ACN+Na Unique NA 713.7797 50 4 714.5068_30.7 0 1599719.3 0 1391172.9 0 0 0 0 0 0 2735651.9 0 0 0 1271403.2 0 0 675363.5 0 0 0 0 1130392.6 0 0 1402213.5 0 0 0 2648196 0 4616634.8 0 0 0 0 0 0 0 0 0 0 2724112.8 0 0 0 872830.3 0 985671.2 0 3312423.7 1871825.1 0 3522123.5 0 2321706.3 0 0 2964851.3 0 1716520.6 2009943.5 3216499 0 0 2719648.3 0 1926958.5 2532726.3 3082441.4 1359710.4 1567515.1 0 0 551829.8 0 2891450.6 0 1583926.8 0 2195109.3 0 0 4974524.5 0 0 0 0 0 392623.7 2220338.3 0 0 0 1633372.3 2583439.9 0 0 287284.4 4200280.5 2863229.4 0 0 0 1820890.7 918197.1 4046357 0 2632116.5 2198662.6 2698785.4 1742527.4 1213497 760233.6 0 0 0 0 0 0 1369686.6 0 0 414805.9 0 0 0 3873262.8 0 0 0 0 0 0 0 0 2022721.3 0 0 2314379.7 0 0 1098888.9 0 0 2966659.3 1946126.5 595696.8 3682563.4 4470686.5 0 573742.4 0 0 0 0 0 0 0 2277669.9 0 0 1837275.9 0 0 0 1217332.1 3736020 0 1452849.1 1337310.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1091148.7 0 0 0 0 0 0 0 1014620.8 0 0 0 0 1508505.8 0 0 0 1555939.7 0 0 1810319.5 2152126.9 0 0 0 2339764.1 0 2647575.2 1643289.8 1220741.4 0 0 0 0 0 321911.6 776291.8 0 1965965.3 0 4824362 1526589.9 0 0 0 0 0 0 0 0 0 0 0 1820389.8 0 2467489.6 0 0 0 1380725.9 2697731.6 714.5068_30.7 - - - - - 714.5068 30.7 4 714.544_36.4 0 0 0 0 0 1506439.4 0 0 0 0 0 552262.5 0 0 0 0 0 366997.6 4480408 0 0 949356.5 0 0 0 855006.9 0 0 1633866.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3133887.2 0 0 0 0 0 0 0 0 0 0 1467376.7 0 0 0 0 0 0 0 2092480.5 3477668 0 842729 3754875.9 0 279328.5 0 0 0 0 3133295 0 0 0 4955469.3 0 0 0 1223805.4 0 0 2212042.6 0 1602762.8 0 0 0 642326.4 0 0 0 0 0 0 0 0 0 0 968368.4 0 0 0 0 0 1597747.8 0 0 0 0 1503348.5 0 0 1957561.6 0 0 0 0 0 0 0 2631098.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 101582.9 0 0 0 0 0 0 0 0 1658383.6 0 0 0 0 0 711198.1 0 592347.2 443351 0 0 0 0 0 4345166.2 458841.8 0 2098435.1 0 0 0 0 0 0 0 0 0 0 0 0 0 2238661.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 478901.7 0 0 0 1155609 0 0 0 0 0 2696620.3 0 1413953.8 0 0 0 0 0 0 511958.5 2957744.3 0 0 0 0 0 0 0 473784.2 3852487.5 0 732112.7 0 3349894.3 2730907.8 0 0 0 564049.9 714.544_36.4 - - - - - 714.544 36.4 4 714.5698_55.8 709444.3 275584.8 777501.9 0 370948.9 539365.7 542090.3 427746 397542.7 595643.5 1305859.6 740858.3 588777.1 504966.5 824222.2 618154.1 995679.9 921710.7 1048660.9 782096.9 592928.2 498447.2 435623.9 804975 1262583.7 293888.5 3576886.7 151608.6 536401 1059007.6 750227.9 465905.4 703046 852226.7 1028553 908610.6 407822.3 715656.6 415034.9 419694.1 472596.9 227063.9 583025.5 503709.4 423326.9 576319.1 393311.6 582612.3 0 266200.4 2704738.3 0 0 575015 549291.7 556939.8 589653.1 556072.9 695330.8 632165.2 615173.7 562958.6 588734.4 529565.1 735712.1 5801324.7 541989.3 553932.6 565766.7 577385.4 554833.4 644439.1 568231.5 562793.8 472543 638995.2 540229.8 514824.7 564320.6 600383.4 635058 571045.8 633799.3 0 602601.6 627862.8 588348.4 580984.2 556074.9 563691.4 825137 576444.7 535727.8 602502.6 1972501.4 553354.6 548260.3 768844.3 768743.3 396807.6 0 1346623 203797.2 474133.6 404221 539149.8 399500.8 504312.8 497472.8 592598 462879.2 763965.5 804288.9 520668.7 622148.2 709405.3 1075241.6 1529679.9 598018.4 466135.5 623598.4 872635.1 779750.8 379259.1 762898.4 769060.4 1016411.7 332556.8 619599.3 634068.7 503028.1 467291.3 587695.5 489007.1 394392.1 874401.1 407084.7 0 457956.9 494088.8 450283.1 557431.8 501284.8 549544.6 535219.7 491848.6 4256871.1 877603.2 0 0 154203.2 2046133.1 422874.3 643102.4 774368.3 769164 573424.4 719611.8 462163.8 724741.3 711676.1 611287.4 562556.1 790231.4 761817.3 1062570 677302.9 932574.1 654505.4 669134.5 567631.4 597866.6 563487.6 3420297.4 1631789.2 850573.1 417460.7 580212.5 444701.1 402706.6 437317.6 394550.5 521407.1 532364.3 336958.5 455882.3 274232.7 925079.3 282649.7 528886.1 460322.4 1193533.5 504829 545284.2 261342.4 491569.4 242104.1 0 161500.7 597279.1 283706.5 197162.6 550195.9 4202749.4 575441.7 594133.1 625737.9 486918.1 541667.9 490866.7 954748 746240.8 538898.1 369645.5 485618.9 509744 593890.5 560591 575058.3 533122.8 513558 597134.6 843662.2 99375.6 672615.1 613640.5 688126.7 520305.1 593876.2 595773.3 627725.2 259947 795461.3 596028.2 0 858616.8 669085.3 619165.7 593581.6 810167.9 630934.4 1194756.4 1057884.6 91826.9 561394 1310772.5 622989.3 714.5698_55.8 C19182 Tris(23-dibromopropyl) phosphate M+Na Unique NA 714.5698 55.8 4 714.5878_47.2 1949653.9 614626.6 2062527.4 882256 1591368.8 2292381.2 1879012 2184906.5 2316846.9 2020443.8 0 1138490.8 2076779.3 1708051.1 2679944.9 1892489.6 2427737.7 0 1788124.5 1730039.3 2405661.1 1679028.9 1335990.7 3364410.5 1483963.8 0 0 0 1811902.6 0 657730.8 1974844.2 0 1777526 951578.4 1681112.8 2009744.5 2990097.4 3212776.8 2502874 1211067 3026987.8 3839912.8 1472148.8 2502384.9 2278597.5 2025208.7 3460401.3 0 1429890.2 1282511.2 0 3199744.3 189630.5 0 230072.3 1037538.7 1199068.4 2275304 2023680.9 1331842.5 0 0 2493565.5 2475188.4 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2912395.6 2496991.2 2280884.5 2023205.5 2399281.7 1353926.8 2419570.4 2423322.9 2616665.4 2493747.2 2520672.8 0 1088267.8 0 588960.1 1554187.6 0 2152658.1 2356176 2037883.3 1035958.3 1547859.9 1735221.7 1216365.6 2859541.7 2761002.3 1797319.7 1275652.4 1924429.7 2472925.8 2026215.1 1964705.9 2182878.5 2014324.4 2120744.3 2819046.5 239740.8 1367197.4 2957548.8 2514871.5 0 0 0 0 1573123.5 0 0 0 2857720.7 0 0 2954381.9 1062456 3939480.3 2602484 1251871.8 2716432 3174001.2 1951705.1 0 1352878.2 2822123.4 714.5878_47.2 C05814 2-Octaprenyl-3-methyl-6-methoxy-14-benzoquinone M+NH4 Unique NA 714.5878 47.2 4 714.6502_50.5 0 2121704.6 2713611.2 2744417.6 0 0 2405957.7 0 0 0 1878015.5 0 0 0 0 1201712.8 0 0 0 0 0 0 2405939.7 0 1980556.4 3084044.6 3597146.3 3058524 0 0 0 0 1671268.4 0 0 855994.7 1628405.7 1681719.7 1460929.4 0 0 0 0 0 0 756121.3 0 0 2362453.6 2442711.5 3614210.8 1569297.9 0 1921326.3 0 0 0 0 0 0 0 0 2371654.2 0 0 0 0 592220.5 0 0 0 0 1097119.6 0 2092360.5 2161829.9 0 0 0 0 0 0 0 0 0 0 0 0 0 2849206.8 0 0 2156832.9 0 0 0 1187638.2 2833511.9 3070487.1 2592223.4 3725107.7 1901784.6 1646619.9 0 0 0 0 0 1395092.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1914828.9 0 0 0 0 0 0 0 0 0 0 0 2353623.6 0 0 0 0 0 0 0 0 0 0 0 0 0 1163570.7 1909502 1767586.6 3108785.4 0 0 0 3274549.3 1490648.8 2592554.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2526597.5 2670606.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2724287 2028171.9 2792466.7 3035469.6 0 0 0 0 0 0 0 1302122.5 943571.3 0 549345.8 0 0 0 0 0 0 0 0 0 2628036.2 1550904.8 0 0 0 0 0 0 0 1769414.9 3218311.4 0 0 2829637.8 0 0 3331706 0 0 0 0 2079023.5 2606514.3 2139069.2 0 714.6502_50.5 - - - - - 714.6502 50.5 4 714.8723_59.3 0 0 623837.1 693559.5 0 0 0 0 3525586.9 0 1342341.5 0 0 0 0 442963.9 0 0 0 1191057.8 1076560 1076772.5 0 3054614.8 0 649756.4 1451308.4 1363357.5 704256.8 0 0 3697712.3 491732.6 0 0 608670 0 306219.7 0 0 0 0 598512.9 0 0 4657997.5 0 0 586368.3 572115.5 0 0 437347.3 198272.3 0 0 694809.6 2206577.5 0 0 4641122.9 0 0 1532070.2 0 0 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17771153.5 2961901.9 6762663.1 4382348.5 2586714.7 4328919.1 5610177.3 2793158.3 4171411.4 4492765.5 6236474 5575836.6 5402018.3 5682526.2 4740468.9 4277767.6 5435712.1 4427948 4584778.5 5451135.5 6849539.4 4102346.1 3327366.7 10513468.9 8512368.2 6156077.2 6028728.5 5244895.3 4419275.8 7971081.5 6261138.4 6489218.7 3623050.2 6130636.5 6326169 4945566.8 6404948.9 6913827.4 3624243.1 8532320.9 3936763.1 5531628.7 3350287 6404681.7 3513206.6 13518292.4 8900587 5992346 715.0649_53.3 C05071 Chlorsulfuron 2M+H Unique NA 715.0649 53.3 4 715.5331_55.6 5355035.4 1703316.7 2251637.2 2729505.4 4485836.9 6626859.1 5910938.1 5593469.9 5262773.7 6638468.1 9211556 5875830.8 6063085.4 5457461.1 5305765.8 5494172.8 7692106.6 5501424.7 5849349.3 4947856 6633511.2 5305207 4841622.5 6182729 4977459.7 3033746 3302574.6 4904182.4 5939831.5 4969965.5 5167376.9 4111866.5 10551879 5554995.6 6183634 5948786.3 11914372.5 6039418.8 5697545.6 7736983.5 10209226 6220436.1 3603146.3 5450544.4 5831575 4856997.8 7414289.4 5488106.3 2901359.1 3143857.3 1549394.6 2607181.5 3963333.6 3687057.3 6234013.1 5944370.2 4825196.9 3857151.3 5042231.4 5715647.5 4977089.4 5530720.7 5061756 4743791.7 11019914.3 11809577.1 4833585.5 4969713.3 5840293.2 5821210.6 5676074.7 5143865.7 12329694.1 5378729.8 3821465.3 3509732.2 5681537.1 5190260.6 5330940.7 4800342.8 4896678 11078444.1 6360931.1 3008955.9 6149189.8 6691320.1 4955167.4 6139391.2 7230981.3 4498036.2 5730902.3 5304679.7 4705043.9 4808117.1 5837921.6 5598204.5 5261664.5 3497166.6 3227488.4 0 3211516.3 3452409.8 3422340.8 5579747.9 4837872.6 5837435.6 7082430.5 4568560 5612640.9 5399683.8 5453913 5612394.5 6020264.5 6712332.1 4690599.5 3732347.6 5750238.4 5496260.3 5533846.8 5866591.3 5185129.1 5047035.9 5281124.3 3949978.5 5375294.2 5079307 5711623.7 5348920.6 10888894.1 4868628.2 5484844.2 5180962.8 5841837.6 5771091.8 5459707 6282445.2 16008249 838826.6 5907038.9 9379366.4 4880054.6 5087178.2 5573705.5 5272467.4 5587202.2 5947544.1 4009957.5 4584889 4393836.5 2511165.9 3740152.9 3663755.3 5096316.4 5311994.3 6649946.2 4524868.1 4570642.1 4347797.3 4708162.3 5712526 5678592.2 5263412.5 5880037.8 5721651.4 14840597.5 6664046.6 11572056 5210232.3 5942084 11456997.1 5728545.8 5182117 6232014.8 3299307.3 3164623.9 5714781.2 5812068.5 4074781 5837226.7 5553056.8 5871560.6 5316775.3 5820154.7 5995273.6 5194216.5 4770583.3 5325773.3 4998890.3 5455539.9 5870375.7 5903782.8 5212791.4 4841624.8 5320992.4 5291126.8 5623726.9 4541152.6 0 2915542.3 1992503.2 3239929 5468771.3 6076613.3 5707290.3 5698807.7 6728801.5 5779351.1 6590194.5 5175220.5 5923720.8 6096780 6671356.4 3813972.3 5921109 5546450.2 6263883.3 4859444.5 11810153.5 7451931.4 7070856 4097113.9 6332285.1 2886511 2801913 6313418.6 5045565.6 4552217.1 6234501.9 7493038.8 5442898.8 5482035.9 5586538.8 5897659.9 5999034.5 291946.6 10426446.9 5890704.3 5196631.3 5032450 8750463.5 6505762.1 4424542.1 7608492.8 3059210.6 2846229.8 2562606.7 5619809.9 715.5331_55.6 C11328;C20623 Leucyl-leucyl-norleucine;Caldariellaquinol 2M+H;M+2ACN+H Multiple NA;NA 715.5331 55.6 4;4 715.5745_37.9 0 0 0 0 0 0 0 0 0 0 709436.5 0 0 1746522.8 0 5949771.6 0 972110.5 0 4029129.5 1589569.9 0 0 0 0 0 3314612 3079932.5 0 7927233.5 0 0 0 0 0 3836096.8 0 0 0 0 0 3063386.5 0 5119654.7 904549.3 3786303.8 1950846.8 0 2583649.1 0 1807130.8 1826557.2 2371787.7 1468095.3 1776780.1 875870.6 3471446.6 7476002.8 2600166 1608762.8 1122420.7 0 0 0 3976967.6 0 4441242.6 1991190.6 2363334.4 2687695.5 2864623.7 1324693.2 2479312 4052901.1 0 2319389.2 5969100.4 2716479.2 0 2159286.3 3334521.7 0 0 0 2343022.6 1642468.4 2693481.2 0 3079016.5 2684145.3 2414642.4 0 0 1575150.3 0 0 0 7484907.8 0 10558144.3 0 2158613.4 0 4075922.6 0 2513859.3 1731430.7 0 0 2036201 3425001.4 687825.1 0 2800331.1 0 3378465 0 489932.3 0 3075595.6 0 0 3529007.6 1966140.8 3412255.3 0 0 0 640720.9 0 0 0 10175073.9 0 0 0 0 0 2331357.7 0 2353614.6 0 0 2730327.7 0 2039743.9 4847937.5 2932794.6 4911562.4 0 5810358.5 3038433.7 0 0 0 0 0 0 744092.6 2194481.9 0 0 0 0 0 0 0 0 0 0 2518705.4 0 0 5993169.3 0 0 0 2846909.7 0 0 0 0 0 0 0 0 0 1103334 0 0 4439064.5 0 0 0 0 0 0 2159363.6 0 6786032.4 0 4404017.4 3434977.6 0 1766807.9 0 0 3517496.4 1989494 0 0 0 0 7387577.7 2725744 3522925.5 2694299.7 0 4956750.8 2352457.9 8183322.7 1448846.8 961517.3 1367310.3 2146692.8 2878740.8 0 0 1872311.1 0 0 0 0 740191.9 0 1803240.6 1366549.9 2397081 0 2810820 0 1801572 1268281 0 1754113.2 6795934.8 0 715.5745_37.9 - - - - - 715.5745 37.9 4 716.5236_31.1 8458547.7 22719711.6 5160729.9 8710224.2 10815467.6 5582702.6 3509713 18498209.8 7469441.8 4255562.2 9919619.8 2457335.7 3314855.2 0 10940652.7 6161903.5 13067287.9 8866752.5 5128424.4 9531597.7 6136199.5 12739507.6 10193390.5 4260170.8 6307083.9 6356175.6 13814109.3 10115800.2 10578075.3 13756033 13809087.9 38333140.1 6445307.1 5900234.7 7664213.6 3974534.8 5746662.1 10122800.2 7096406.5 6807406 4500466.7 6906073.1 36868405.4 16799835.1 7132048.1 13150083.2 7417797.2 13645203.5 7959181.9 5675165.5 21329349.3 16474456.8 15245509.7 11990472.9 3773619 12688241.7 3643277.2 2654969.4 15143009.6 4714533 10588756.7 11708179.1 0 2065695.6 11359706.9 21467990.8 9711130 8920911.3 16760057 26832850.9 11426085.4 15588760.4 3105505.3 3513137.4 11084430.3 10072253.2 14324357.6 8825282.1 15781779.6 7931154 11750538.5 11203917.4 11799572.7 43285948.1 7220070.5 3883840 3415775.6 8901496 6769542.7 10768822.7 16770301.5 3960827 8249060.9 7562350.9 27895462.7 16703867.1 7521027.8 5575501.4 6811598.8 10533851.3 17371601.9 5091686.4 12754319.3 11646399.5 17523126.4 6386528 30646269.7 3610601.5 20783864.9 19732601.5 16236357.1 13918706.7 9853946.7 16383288.4 5378600.3 2726047.2 4487117.3 3945989.2 5569821.8 4419727.5 5983596.9 3120005.9 5829152.2 5708846.8 10895858.8 8955343.7 0 7846978.2 4274473.2 8211352.2 4920269.6 3155656.2 12446796.7 13615467.3 7111352.6 4820388.8 14438191.7 0 6585034.3 15449753.6 6771081.4 6038400.9 11846400.4 3103892.4 9597872.9 19454302 20589637.9 22479906.6 33478294.1 20448853.9 8151354 0 0 6932308.3 13396786.8 0 4788989.4 0 0 7535049.1 3690680.1 4661672.2 0 3625773.8 0 0 12345535 24836693.2 6127107.2 7607490.2 9883022.7 4716501.2 0 14032364.2 3884295.2 0 11865054.3 4137778.6 4861483.9 7720813.2 7766461.4 0 7278587.1 4415537.1 11996812.4 3869604.7 17121488.5 0 11483744 0 5048280.1 5472003.3 3033502.4 5761990.5 11394782 8275240.3 30428007.1 33552004.3 16831709.6 6533021.6 11429307.6 14390471.5 5173611.2 17990420.3 775587.7 6640744 19145934.4 14925490.7 4498230.8 1701202.4 6509864.1 17747513.4 8402918 30165630.9 9897541.8 14046647.1 1660716.3 15429182.5 7046698 0 0 16269652.9 10000937.5 11249762.9 15710580.2 15709037.7 7223117.3 10148828.5 2146504.3 3115258.9 3947723.4 18065817.6 1011488 12059802.3 0 4810484.2 0 20831982.4 14502797.4 11295004.1 2847288.4 22037568.5 0 4289523.3 1025593.2 6964264.1 4879377.7 716.5236_31.1 C13889 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphate;1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol 3-phosphate M+ACN+H Unique NA 716.5236 31.1 4 716.5697_55.5 3088481.1 0 3268680 3744158.7 0 0 0 2749599.3 1499889.9 0 0 0 0 0 0 0 0 2425772.7 0 3095516.5 0 0 0 0 0 0 2601742.4 0 0 0 0 0 965558.4 0 0 0 0 2895750.9 0 78261.3 889279.2 589424.6 0 4473576.7 0 0 0 0 0 3308504.4 0 0 2179262.7 1830961.8 0 0 0 0 2154102.2 2804514.1 0 0 0 0 0 0 0 0 2696256.7 0 0 0 1190783.8 2944578.5 2555719.5 0 0 0 2267273.2 1832959.8 0 0 2519783 0 2401732 0 0 0 0 0 9746095.8 1936024.4 0 0 1885099.4 2351253.8 0 0 0 0 0 0 0 0 3181922.7 0 0 0 3374230 2654712.9 0 0 1580631.5 2758785.9 0 2053240.6 0 1425443.3 0 0 0 0 855625.4 0 0 1627947.5 3285437.7 0 0 3356961.6 0 0 0 0 0 0 0 0 0 0 0 0 1801969.9 0 0 1135064.2 0 0 0 0 0 0 0 0 2651191.5 0 1323862.5 0 0 0 0 0 0 0 0 0 0 3099837.2 8131850.3 1424577.3 1305189.8 0 0 0 0 0 0 0 1597941.6 0 0 0 0 0 2185826.9 0 0 0 0 0 0 0 0 0 0 0 2626676.2 0 0 0 0 0 547695.2 0 0 0 2915555 0 0 0 274664.3 0 0 0 0 0 0 3936821.2 1256211.6 0 0 2229795.3 0 3636339.5 0 1410140.7 2451458.7 0 0 0 2669323.9 0 0 0 0 0 3495219.4 0 0 0 2857090.6 2973706.7 0 2135902 0 0 0 716.5697_55.5 - - - - - 716.5697 55.5 4 716.6394_31.9 1106053.9 0 0 0 2184001.1 838724.3 1056970.4 1098782.7 742452 1674677.3 0 1712406.5 1253088.4 0 1370054.8 0 1638337 1583267 723149.2 0 1445800.5 891684 1178665.7 892270.2 1184817.4 0 0 1515150.9 1513298.6 0 1088387.3 2240145.2 712681.4 542508.9 0 336244.5 808691.5 0 1475896.7 159312.1 1029259.9 685755.3 1524848 672615.3 421780 0 1161320.1 1208139.9 0 0 0 0 0 0 1354944.7 393343.2 1352189.6 1001949.7 1570411.6 0 1281794.1 0 980573.3 1114392.7 0 0 0 961958.3 1292425.2 938714.6 1321813.5 1494936.6 800897.3 374686.6 0 0 1059789.3 844428.7 1825602.5 1419248 0 758930.5 0 738341.6 1122631.3 894206.9 1777411 867452 730453.5 1202135 0 565214.5 729047.6 0 1825444.3 1041040 1793430 0 0 0 0 0 0 0 540743.2 1368737.3 456876.6 940027.3 0 0 924541.9 1187706.4 786352.1 0 2714694.1 358536.8 845946.3 770617.5 781389.9 1414753.6 1208598 1067361.9 835573.7 0 0 1155797 0 1028135.7 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2232044.6 1760440.6 3389347.9 1685283.3 2018724.1 2121095 3521161.4 3284529.5 2985314.5 2303223.4 2764080.6 2532504 1798800.9 2145320.4 1956135.2 2294977.2 1949965.3 1976905.7 1645731.6 2437606.9 1934625.3 2291889.9 2475015.6 1884167.6 2131560.6 1434339.9 1951054.4 1464398.9 2136773.5 1926444.4 1787217.1 2000475 2129649.3 1771421.3 3110858.9 1668357.7 2198650 1362535.7 1526703.5 1634320.7 2011441.3 1905543.4 2244459.7 1726114 1997133.5 1885028.6 1851075.9 1658772.6 1767688.7 4794579.8 2170976.2 1866960.3 1925407.6 2345217.6 1691320.7 4131281.5 1767127.5 2177101.5 1824261.6 1758501.2 1804382.7 1895880.3 1530390.9 2020759.2 1784269.7 1952113.2 1953693.2 2077246.4 3113751.8 2466177 2402564.7 2415849.3 2301831.4 2261875.9 2301975.2 2648821.2 2152862.3 2161376.5 3003979.8 2367286.3 2048575.6 2054360.2 2311710.3 2055971.7 2025514.4 2181248.5 2305873.6 2118385.6 2368574.1 2260288.6 2393318.4 2453514.5 2548371.7 2704142 2722556.3 2676928.5 2992356 3292959.9 3497649.8 4028633.2 3877498.8 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1869871.4 1992124.1 1895007.3 2149665 1802157 2080227.4 1747874 1927092.1 1779666.5 2223402.4 2186458.6 1797267.4 2574039.9 2408377.3 2558425.1 2485639.4 2209091.2 2987168.1 2846676.9 3072231.8 2548823.1 2424472.8 2657229.9 2536443.1 2134909.8 1981371.1 2310466.6 1031975.4 2007187 2196656.9 2513678.9 3298886.7 2346837.1 2558477 2627752 3199434.5 3376112.2 2819508.7 2258809.5 2555606.1 716.8771_65.8 - - - - - 716.8771 65.8 4 717.06_56.3 2424319.4 1542893.5 38521.9 22399.8 2352324.5 2603363.4 3283989.4 4576383 3467926.1 3558792.5 4560367.9 3536211.2 4170502.3 3940281.9 4139524.1 3981969.1 2490226.3 3102332.4 3558705.3 4025388 3322380.1 3185816 2903101.2 5965925.3 2758813.9 31973.8 68373.3 0 3498024.9 5427981 3991464.5 1516037.7 3947530.5 5288173.9 2452144.9 5051933.1 4345862.3 4679700.1 3293841.8 3571608.3 5633031.8 2278160.2 3536593.7 4863799.4 4241026.5 3817662.5 3560423.1 4519703.3 23067 52259.7 7588513.6 707477 833577.7 825959.2 4999877.3 2745517.8 3579272.9 3376203 1977477.8 3671803.3 4769640.9 3530988.5 1537731.1 4048892.7 1840165.8 6770507.6 1616868.9 3370763.1 3391723.9 1955328.5 3898201.6 4226067.4 3218021.9 3177615 548644.6 769707 2615661.1 5154046.4 3292306.9 2854140.3 3875472.2 5774435.1 0 3145253 3642893.9 3721243.6 4898007.2 7330205.6 4170776.8 3424033.4 1466786.1 5425398.8 350020.3 2380409 4083090.7 3689891.3 4196328.1 763229.2 586430.1 1798314.7 2278269.3 232649.3 304956.3 3679340.1 3012048.8 4309607.4 2199685.7 4476028.8 2355534.1 4775379.7 1681978.3 3731957.2 2593590.6 2651651.6 1825778.1 6538313.3 3610314.1 4203997 4107177.9 5561428.1 2655525.5 4166825 2861166.5 314251.7 4959585.7 4935084.2 0 3758140 6155585 4863532.5 6874292.5 4072141.5 2411673.9 3168601.4 3932933.5 4172212.9 3349783.6 0 4182508.3 3019791.3 2562876 3366765.7 3552409.1 4843023.9 1160729.7 3056696 431803 680808.6 500340 1705859.8 0 0 4405761.5 4625220.7 0 4640643.1 4172095.6 4564597.8 5383897.4 3262399.8 3532473.2 2429237.8 3630428.8 4902987.3 2284167.5 5045887.6 3285665.3 4061775.6 4761805.7 3191446.3 4014580.4 4338805.3 4920173.2 0 0 7215728.6 3100600.3 3622075.5 3887965.9 1760752.8 3811968 3826644.8 4326531.5 2656685.6 3149633.2 3668341 5901508.3 4060723.4 2143020.8 2968112.9 4192614.1 4433253.7 4285298.3 3493150.7 2903469.7 3190336.5 0 0 993144.7 2944884.5 830936.6 804988.4 3272237.2 1758144.2 3111494.6 3796425.3 1797780.5 3261639.2 4453182.3 4023455 5475072.1 2228128.6 1805771.3 4493740.8 4630525.4 7203224.1 4139879.3 3461325.6 3195541.2 3496608.1 2449086.6 2737025.4 876507.2 880882.3 2230579.5 6546165.3 6622424.6 2799856.6 7048118.1 3006542.3 6339492.1 1627747.3 3796239.8 3879318.4 685537.8 3904844.7 4723904.8 3896682.9 3711850.2 3437338.1 3554372.3 1991187.5 3845984.2 889351.9 3256702.7 8065622.2 3945017.7 717.06_56.3 C08413 Glucolepidiin;Ethyl glucosinolate 2M+Na Unique NA 717.06 56.3 4 717.5282_45.2 11690272.7 11427392.7 16371545.2 28420207.2 11153560.7 13169925.9 22869803.1 15677603 14835632.9 20282692 0 16103519.8 18603148.8 8715509.6 14172942.5 14696481.3 16798877.3 12807949.8 18214000.3 14603673.2 13121511.5 19296841.5 12454587.9 20908191.3 13887197.4 18385930.5 0 13808926.2 30321763 25540880.7 15301596.5 28799117.6 0 15264314.4 9312167.4 20593576.6 23066947.9 14217538 17495321.9 21422386.2 16890836.4 16758241.1 30063134.6 16029229.7 15440638 11401795.5 12488279.2 18559244.4 0 14138396.6 11549418.4 17079429.1 15868932.8 20936580.8 16286425.1 19025578.5 10955160.6 11945023.3 19370989.8 11999303.4 15600707.8 23053767 25587433.2 15420708.3 20125472.1 24409784.8 16684846.2 15739357 21327264.3 21986829.2 16063650.2 14851261.2 12220639.1 13552058.1 13782483.5 24586413.3 18660899.3 14658169.9 17480218.3 14863487 18458398.8 23754283 16301437.3 37313047.3 15041792.5 11799435.5 15452968.6 16412005 15561453.6 20348955.4 18327566.1 13931003.6 13417176.1 17024269.7 30661670.6 22700697.5 12910592.1 9142459.1 5851411.4 14574315.4 20340684.3 10300341.6 0 10720849.7 20816773 13508879.3 25881386.3 10978630.4 20859811.3 21994936.2 25287064.6 21052740.7 25838512.9 21801972.6 22856324.1 11180886.8 9962447.7 19578856 12274162.5 15139016.2 14400443 11817599.4 14900448.4 16515493.5 19752392.6 16721861.8 9363957.2 13442285.3 13712758.8 11051625.7 16399977.3 11104658.6 22151380.8 15569674.7 16427604.1 15502611.2 20447567 0 10715471.4 17369498.3 19243590.4 11694048.1 18140882.9 11787802.8 14499290.7 24632717.4 22256100 24958324.2 28434261.3 17145398.6 0 10155701.7 10484507.9 10880575.5 13416367.5 14352073.7 11992676.3 16384714.6 8696428.1 16029742.5 16077158.3 14802726 23257588.2 15984903.8 12032849.1 13010633.1 15777169 24524177 20818601.7 21912727.8 21730460.5 17132046.4 25144551.2 12997794.1 9108339.5 11722364.9 18279603.1 13887266.1 15632889.2 17161033.4 14530478.2 11677112.4 26581498.7 13146366.5 18651548.4 17120086.1 22392774.6 10666330.9 12799196.6 11984741.5 20059705.9 12873680.5 21664947.3 20261425.4 18505248.4 10430076.8 32785475.8 25359039.7 14187526.9 16692014.7 11692223.2 12886285 18632005.7 21968307.6 12918135.4 14180662.9 19555776.6 16467489.5 8726034 13029090.7 12775616.2 22831638 9561488.5 26557606 22848938.3 20973328.5 10597926.2 16306395.8 26387171.4 13815701.6 9659325.1 19579758.5 15600584.2 24969240.8 16054079.6 14265779.1 16293850.6 18987861.6 11578349.3 18153590.5 12910759.7 23193722.4 12850901.1 15447903.6 0 21845851.6 7438388.6 22694532.9 20661616.2 15697654.1 21842935.9 27724804.4 12856003.6 9651057 0 0 13920101.7 717.5282_45.2 C04638 23-Bis-O-(geranylgeranyl)glycerol 1-phosphate;23-Bis-O-(geranylgeranyl)-sn-glycerol-1-phosphate;23-Digeranylgeranyl sn-glycerol 1-phosphate M+H Unique NA 717.5282 45.2 3 717.5906_37.9 0 0 0 0 0 0 0 0 0 0 0 0 2635779.8 0 0 3239330.3 0 0 0 2279323 3468539.9 0 0 0 0 4183567.3 4231522.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4447729.4 2847368.9 2508228.6 0 0 2449165.9 0 3335652.1 5185313.2 0 0 0 0 0 0 0 0 0 0 0 0 4797863.5 0 4291540.8 2213291.4 5448286.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1076252.2 0 0 0 0 0 0 0 0 2747483.3 0 0 0 0 0 0 0 0 0 0 0 0 2182149.4 4609212.8 0 0 0 0 0 0 0 0 2949646 2395882.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6006561.8 0 0 0 7318415.7 0 2314552.7 2504132.4 2445940.4 0 0 0 4708280.7 0 0 1966024.8 0 0 0 0 2880236.3 0 0 2875106.6 0 0 0 0 0 0 3674008.1 0 0 0 0 0 3502476.1 0 0 0 2242878.4 0 6599565.5 0 0 0 0 0 0 0 2631911.2 0 0 0 0 0 0 0 3395631.7 3040916.3 0 0 2705175.9 0 0 0 0 0 0 0 0 0 2645718.7 0 0 3459470.5 4656311.9 6256391.9 0 4220039.6 0 2602849.9 0 2477325.6 1960314.6 2485914.1 0 3203213.8 0 0 0 0 0 0 0 0 0 2133891.8 0 0 0 0 8455309.8 0 717.5906_37.9 - - - - - 717.5906 37.9 4 717.6233_27 14708384.4 19828119.4 0 0 18126957 15895731.5 9266202.8 13905164.5 14610400.8 21153655.8 10450782 11543070.9 16052952.5 14130027 14370221 15269120.8 14808194 19183662.1 19754127.8 19474594.5 26391038.9 16707847.8 14202224.6 16087956.2 20065931.8 4579163.7 0 14335695.2 13357354.5 9450414.2 21940338.7 9971394.6 12756288.3 24996281.3 9142962.5 9516239.9 16015429 15674538.5 9866938.4 14230873.7 7636176.1 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6859682.2 3465358.4 9361725.9 3613916.3 7593105.4 5409701.9 12278366.6 8400940.4 6593524.3 7483176 5158546.4 7938611.6 6047912.6 6118663.9 7598407.1 5859299.5 7773793.2 9549265.8 6785220.1 6361961.6 7126594.6 5882404.7 6656394 6576155.5 7193417.4 8421262.7 4211274.9 8012552.2 7801264.4 7472048.8 6963147.8 6562760.6 9042903.4 7608106.8 7827482.4 7756964.4 5824467.8 7569315.8 8301162.3 6407243 7148440.3 5657355.5 6789050.5 5106619.9 6730049.9 5898372.5 6432251.5 7334174.7 8726276.4 9459458.9 4105151.8 5591221.6 0 4983515.3 7507863 8902618.5 7224844.3 8026709 8226066.1 7248287.3 8806135.8 8091093.9 8808311.6 7321685.7 10490994.1 9220678.5 6845851.3 8417902.8 6551566.1 6577409.6 6251087.1 6791736.5 7662255.7 6565962 4501653.8 3831606.4 8896527.8 8977250.4 9512967.6 5723416.8 6508184.4 6994057.7 8363896 4917680.7 6479458.4 6513248.9 0 6236430.6 5178754.5 5936016.4 9284830.9 5652803.1 7033040.2 6788635.5 5908389.5 4718332.2 5521794.4 3585614.9 7703434.8 720.4909_55.6 C06965 Disopyramide 2M+ACN+H Unique InChIKey=UVTNFZQICZKOEM-UHFFFAOYSA-N 720.4909 55.6 4 720.5539_35.7 0 9571034.4 0 0 0 0 0 1229184.4 0 0 0 0 2777360.2 4414207.8 1605220.2 0 0 0 0 0 0 0 0 0 0 9517286.9 0 0 0 0 0 1020478.9 0 0 3700511.6 0 0 2866446.1 0 0 0 0 3030144 0 0 0 0 1416127.9 14235131.2 0 0 16452203.4 0 0 2299350.9 0 1585463.2 0 3896566.4 0 2797234.6 0 1610265.1 3408784.6 2712955 0 0 0 0 0 1232423.7 1746689.7 0 0 9841988.6 0 0 0 0 0 0 0 3862632.6 3659334.3 0 0 0 2188787.9 1623581.9 0 1929229.4 1153673.1 2791745.5 0 0 0 0 0 0 11739595.5 0 0 6448027.7 0 0 0 2866919.6 0 0 0 0 6818099.4 3251235.8 0 733723.9 0 0 1078772.2 0 0 3379798 0 788082.7 0 0 0 0 0 0 0 0 0 4442953.3 0 1686094.7 4829465.2 3019087.8 0 0 0 2925974.5 2553985.6 1487108.5 0 2273808.7 0 17247074.1 0 0 0 0 0 0 0 0 0 1833998.9 6841368.2 2522221.6 0 0 2960990.9 0 0 570079.3 0 0 0 0 1995249.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15379224.7 0 0 0 0 0 2844666.7 0 0 0 0 7278819.2 0 0 12267770.8 14162560.2 0 0 0 0 0 0 0 0 0 0 0 0 2290919.6 0 0 0 0 862872.3 0 0 0 0 7796629.2 0 0 0 4800457.1 1858176.7 0 0 0 877429.2 1527177.2 0 0 0 0 0 1406287.3 0 3518645.6 0 0 0 5938225.7 2915531.6 720.5539_35.7 - - - - - 720.5539 35.7 4 720.5908_37.2 1736672.6 14905702.2 0 0 3633920.2 0 1816439.5 623929.7 2622709.2 962955.5 0 2019397 1529672.4 0 4855487.3 1670615.6 2446631.7 1791492.2 0 2407991.8 3150105.3 0 1892514.8 2648105.8 2691270.1 0 0 0 2267864.8 0 2454933.7 1408150.5 0 3924039.8 0 0 0 0 0 0 1896926.4 1850878.4 1279648.8 3021887.2 920258.9 0 1048758.8 1122913.8 0 11723730.1 0 0 0 0 11951026.5 1567013.4 1615675 3196940.3 5493097.6 782770.1 0 0 1766900.1 0 2826883 3216051.1 1153443.7 1898199 1752122.5 892344.5 0 2721605.1 1547647.5 5758135.4 0 0 2183398.1 4551492.2 940081 3154386.5 2654200.2 1013699.7 0 0 1673031.8 1263815 1995955.1 2466866 201230.5 784584 7019595 0 882765.4 3714227.6 0 2348865.9 0 0 0 0 12143327.3 0 0 2627648.1 0 4447871.8 4789716.8 4146650.7 1612915.2 0 4353869 3446199.1 0 1515648.7 0 2273547.8 5125032.5 0 0 1975642 0 7686474.3 1862307.3 0 1494287.7 999344.4 0 1248058.6 0 1825561.5 2340999.6 1456673.3 1129981.2 0 1948838.7 0 1606712.7 0 2021601 3417115.1 3896815 2020382.9 1432890.2 869290.1 0 2848727.1 0 0 14943153.2 0 0 0 0 0 0 0 0 0 0 0 5527075.8 0 0 1066543.6 0 0 1532421.2 2850101.4 3642939.3 1198936.9 2283042.9 0 0 0 0 0 0 0 1507193.1 7809174.5 1990434.8 6984704.8 0 1854895 1093107.6 0 0 0 801717 0 0 0 0 612906.5 0 0 1468514.9 0 0 0 0 0 4843566.9 0 8257457.2 3694613.4 5621020.3 2408170.2 7495123.5 0 7531877.7 196939.3 5043841.2 1755778.8 0 3093783.9 3134403.6 1207877.7 569221.2 1860822.1 1412864 3024341.6 0 0 1144847.5 976064.4 0 378467.5 1736211 3818054.8 2680325.9 0 0 452522 0 1018935.5 1630314.2 2829854.9 0 945876.9 3870292.5 3572987.7 967793.4 13622837.1 0 0 0 720.5908_37.2 C18137;C18138 224455-Hexabromodiphenyl ether;BDE 153;224456-Hexabromodiphenyl ether;PBDE 154;BDE 154 M+2ACN+H;M+2ACN+H Multiple InChIKey=RZXIRSKYBISPGF-UHFFFAOYSA-N;InChIKey=VHNPZYZQKWIWOD-UHFFFAOYSA-N 720.5908 37.2 4;4 720.9807_111.1 0 0 0 0 21948.4 242294.6 0 205074 150145.1 10659.2 38838.1 0 12770 96106.5 0 107055.5 120681.8 13255.6 637.2 121556 0 1408.4 79901 28786.1 77350.6 0 0 192998.1 0 279232.6 113052.6 43898.5 263470.4 262700.3 215833.5 48305.3 35971.4 22716.6 0 366457.9 293990.7 306089.2 182062 44013.8 0 75934.3 0 20176 0 876796.7 0 0 0 0 235642.1 34733.8 11015.9 89024.6 54151.8 5381.7 13111.8 0 0 9532.9 0 0 0 21590.5 17129.4 12013.1 27143.4 38529.8 147161.3 0 0 0 55892 6913.5 558270.3 0 872777 543942.5 0 18439.2 102484.2 0 68794 51984.1 24807.7 197790.8 71446 71732.7 21702.5 102243.6 54383.7 29482.8 41598.7 0 0 0 0 0 0 30009.4 0 4573.4 0 0 151556.6 0 971629.9 0 0 0 0 8313.4 0 81556.5 0 63985.4 135681.1 0 38152.2 0 0 0 0 64705.2 16605.9 0 118324.5 16399.2 1597773.5 109715.8 124585 123897.5 15514.1 0 166484.7 52927.4 50435.4 94733.2 0 151152.3 965.7 494935 0 0 0 69594.2 127419 303223.9 444882.2 265475.9 0 314103.4 195863.3 46864.9 129454 254418.2 25300.7 25292.6 254494.7 81073.2 82610.4 0 555223.8 0 105414.2 122383.4 0 4133.7 37827.8 0 0 120205 689155.9 0 0 0 1128517.4 0 97588.6 51814 457984.1 0 0 0 24682.3 72546.4 0 0 0 0 13093.1 0 0 0 0 0 0 0 40759 90693.8 0 35067.6 120527 45657 0 54980.2 35578.2 44879.3 42646.2 0 34108.7 40835.6 54665.5 0 66627.8 0 42085.9 259205.5 0 0 0 37542.5 0 158053.5 40796.7 38275.8 40667 2760939 84085.7 67761 0 73011.4 45716.7 151397.9 91770 63186.3 81859.7 92623.2 59021.6 0 0 0 60155.3 720.9807_111.1 - - - - - 720.9807 111.1 4 721.5256_56 6529950.6 3216182.9 5099273.4 4676520.3 6304071.3 6633356.5 4591130.1 5835283.9 5855570.7 7500456.3 8970278.1 7502259.8 7332354.1 4921059.9 5942637.8 6412988.7 5969573.7 6216937.4 6633256.7 6907541.2 5967615.2 6187607.4 5859131.9 6691091.2 4662227.7 4814030.3 5024819.3 4980927.9 6603492.8 5919529.2 4037429.8 5453319.6 6918322.3 6552851.8 8266398.1 7663842.8 8212848.7 7402375.1 7048990.6 6300656.5 5009929.8 6695402.7 6560822.4 6468095 3531284.6 7830009.5 12133277.6 6363051.4 5639256.6 4987987 4922263.5 5253773.6 6807068.2 5896203 6613661.6 11956129.5 4710048.9 6332827.3 6564216.3 6419434.4 6422093.7 7028703.9 6530011.4 5529330.5 6142115.3 7670721.9 6528197.2 6183987.7 6266987 7857480.3 6246410.4 5652059.5 4200250.1 5370301.1 5241903.3 5810179.4 4505415.2 6266997.6 6000960 8153878.4 9666407.6 10303819 8346067.6 5294901.1 5235276.8 5267955.1 4874776.4 5512728.7 5201460 5435286.9 7103041.4 5767496.3 4688871.6 6047823.1 6076880 6638118.2 5522704.7 5130685.3 4711100.2 4384071.2 5273141.8 5907709.9 5850091 5545603.7 5347097.3 6230416 7038563.3 6573529.8 6606236.3 7238008.4 6736603.8 5912137 5901297 6879763.7 12124018.4 5175594.1 6582192.3 4984462.9 4921211.2 6330273.4 6528003.1 5817030.3 5062763 5505709.4 5170800 6486274.4 9118358.3 6065302.9 4547637.9 8095245.7 10906829.7 5148764.1 6511236.4 7711631.7 6387223.6 5924016.2 5082802.7 0 4489792.6 5734329.8 5474614.3 6092718.1 4999223.1 3530551.9 6077125.8 6262558 7030147.1 5638852.4 5606414.4 3644572.4 4834501.1 3802672.4 10071848.5 4735841.5 7663309.1 5424768.8 5574209 6242916.9 5722391.1 5563697.3 4597068.9 4238530.5 5745321.1 5237280.2 5182113 7928950.1 4766137.1 9276148.5 6026501.2 4797223 6253410.2 5973888.4 5417330.1 7227385.9 4830012.5 4613452.9 7838464.1 4940381.1 8142156.3 5889570.9 6813145.2 6449453.6 9113280 5851328.6 6506770.8 5888445.7 6813139.4 7914151.6 6513893.7 7116654 8003745.6 5999023 7534429.6 6073304.7 5537143.4 7996538.3 6527746.7 8191802.9 3796758.7 5703681.8 5792025.5 4770497.8 6622151.7 6920456.9 5880390.8 5850530.7 5750716.7 5955227.5 4817331.6 7026312.1 6508418.2 6830421.8 5534232.1 5634149.3 6422006.6 6244127.3 5455038.6 6956835.4 7427180.9 7453017.8 5922503.1 6861320.7 7103217 4915602.8 10680285.9 5809252.2 7234451.7 5694040 11749357.4 7938721.6 6299792.7 6683436.1 7251983.8 4939857.8 4101176.8 5403800.6 5787007.9 5904772.2 6328419 5334088.3 5570392.5 6191469.7 4210475.9 5445481.5 5369435.9 3643592.1 9625202.6 721.5256_56 - - - - - 721.5256 56 4 721.5943_31.1 818378.4 0 0 0 676830.6 527924.7 3767393.7 1152529.5 0 782981.3 0 1409711.7 755763.8 1112625.4 808402.2 631529.1 596997.3 0 0 1028156.7 789431.2 1152770 1147048.1 1865214.5 964737.7 0 0 1309479.2 1145852.7 0 0 0 1983758.2 810151.5 0 0 873915.3 1148504.8 841822 626640.2 0 0 0 0 0 726502.4 619187.6 690728.4 0 0 0 0 0 0 2398858.4 1047335.9 3573769.8 1060106.3 559369.8 810772.8 1086244.2 635947 0 1031485.4 0 0 628960.7 794895.5 0 0 1100622 900259.4 1792025.5 665629.5 0 0 0 555711.1 769663 746378.6 653465 0 0 0 1461457.4 718990.5 890199.5 0 0 690526.3 0 0 772627.7 0 0 712682.7 922536.7 0 0 0 0 0 0 0 430192.6 872819.6 0 1647100.5 0 0 835061.7 0 467352.8 630174.5 0 0 1015989.1 0 0 819010.1 522641.1 2303988.7 0 0 866204.6 963636.8 0 1037544.9 0 0 556774 0 0 0 961004.8 585119 0 827785.7 0 1185243.1 0 799548.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1217671.1 641494 1430088.3 0 0 1571662.5 0 958213 1924199.6 0 0 0 517178.5 0 0 2052408.4 602665.7 0 0 1822642.5 1290182.7 2078673.4 257799.7 0 1100645.6 1578852.8 1685216.9 1166310 0 1880866.9 677013.1 713635.4 601248.1 754107.6 626483.3 510328.9 1061018.6 411117.2 528759.6 666831.4 0 0 0 0 0 0 676827.2 0 2350464.2 1548932 0 0 0 509845.1 924641.4 230037.4 0 1397978.9 856965.6 1069270.5 871842.5 427961.3 1036606 2059529.7 602663.8 971279.3 0 0 1640438 0 0 1916195.9 962085.5 0 497226.7 0 829499.7 713400.4 0 0 1394526.9 641888.7 0 0 1101524.3 0 0 0 0 0 0 721.5943_31.1 - - - - - 721.5943 31.1 4 722.3269_27.3 0 0 0 0 0 745396.6 1289678.3 812001.6 0 0 0 0 563437.9 820432.3 824101.9 0 0 0 1501304 605293.7 0 0 1456651.7 0 1299265 0 0 0 0 0 0 1747006.3 0 0 666092.9 0 0 814646.1 1617232 8799574.6 0 0 5907999.3 0 0 0 0 0 0 0 0 0 0 0 0 1095001.8 0 0 342790.2 0 0 0 1471108.2 2279340.3 0 0 0 0 587377 0 0 0 0 1741640.8 0 0 0 0 0 8680229.9 0 608939.9 0 658712.4 0 980475.8 0 585749.8 0 0 482557.7 0 1057204.8 2211580.2 377163.3 0 0 0 0 0 0 0 0 0 0 0 0 6483837.8 0 0 0 538707.5 0 1606911.2 0 779795 0 0 0 0 0 0 0 0 0 0 0 2827608.1 0 0 149592.7 4447662.3 0 1984742.8 206762.9 453752 0 0 0 0 0 633497.5 0 209506.1 0 0 0 0 0 0 0 0 0 0 0 732057.8 0 853007.8 2425020.5 0 881375.4 594533.8 0 0 0 2356159.5 0 276556.4 0 0 0 0 738321.4 0 0 0 0 0 0 2082726.5 0 766042.3 4230248.8 0 0 171243.4 0 3038193.8 230866.9 455776.7 183462.1 3728397.9 0 0 0 2775166.9 0 0 0 0 0 0 0 0 1911454.2 0 0 0 336895.5 0 0 0 0 0 0 2426258.5 0 0 0 2497975.5 0 0 0 0 0 2991677.7 0 0 161122.7 148551.5 0 2014045 0 723292.7 0 1650178.2 0 4983071.1 0 0 136738.5 0 1698828.3 0 0 0 0 722.3269_27.3 C09995;C14724 Adouetine Z;Demethyl-desacetyl-rifamycin S M+Na;M+2ACN+H Multiple NA;NA 722.3269 27.3 4;4 722.4875_56 9543050.4 6395684.2 8043680.8 8995086.8 12237507.8 16906747.3 9595700.8 7251198.1 12360368.2 11284119 13562543.8 11949979.1 10609601.9 10483580.8 10191535.6 13417543.4 11185854.6 10693440.7 12906844.8 23651730.3 10572579.3 13141934.9 11123953.3 15218991.7 10508064.6 10975451.5 10987326.7 7274562.2 14471815.3 14933412.1 10443973.9 12940730.6 10527693.6 11001875.4 17909135.6 12336445.8 12786065.3 12504126.3 11449586 12913130.3 16278351.9 12728639.1 10269791.2 10600549.3 13260501.4 18679250.2 16304911.4 9471599.3 7362108.4 4091226.3 8224588.3 8378450.1 10187403.1 10450627.2 11289687.6 10125621.2 11705521.4 11410126.8 11032038.1 11224702.6 12830642.9 29920939.8 14934313.6 12190873 16776893.9 13066600.8 13389066.2 11840696.1 13939368.3 14825923.6 11374891.4 17436240.3 11226294.7 13426873.7 11214889.2 10123145.8 12756278.2 15421269 12031818.2 14038475.4 11288822.3 11664858.4 18693138.8 12325416.7 11307002.2 9053801 9188056 10142437.7 10174366.8 9671183.4 11452747 10202817.3 10691465.4 15353082 12655164.6 11231992 11309110.2 8749359.2 8986445.3 7663239.3 6932245.2 9809788.4 12180706.8 11591561.3 11877402.4 11540687.4 18856331 11141265.2 11150879.6 13603617.8 13935907.4 10690238.8 14105906.5 9423993.8 11042321.7 8143037 10395951.9 10964284.6 11287670.8 10478947.8 10439455.5 16067946.4 9580054.8 5984272.7 22285293.6 9616114.2 17832208.8 11465997 11576491.1 10884766 7288990.4 10121856.3 14605331.9 13293012.3 9369896.6 14958536.7 10850593.5 0 10929010.8 10564421.6 13930739.7 12302156 4712216.1 11148096.3 17472986.9 14532528.2 14459583.1 18699106.8 12823435.3 8036160.4 11962450.9 3731019.1 10852085.2 7096747.9 15952926.8 10250953.5 10269996 8921931.3 6100565.5 10665137.9 10186978.8 10067684.3 10104758.8 9202109.8 10019096.7 18959312.8 14359625.4 12170508 8252375.4 10191700.6 10833086.9 12439920.2 10401089.1 11024734.6 8018263.8 12516278.8 13104751.2 14017877.8 13362602.7 15081555.2 11242271.6 12127725.3 10245803.1 12968729.9 17946852 11787331.8 19536180.8 9943841.6 14566177.6 9167841.3 11867040.9 11858895.7 21832392.8 13336322.9 14222127.7 11096506.1 16753363.8 15511498.1 7445605 7258662.2 8289783.1 9319669.3 14221674.6 16452905.3 12329557.2 12334898.6 10117893.7 15254228.2 12820090.9 11741138.5 15650005.2 13103913 13996511.3 15492366.2 10936980.5 14357572.4 15811395.5 15603394.1 9876722.1 11455310.5 12965379 19227950.2 9850901 18392932.4 20085738.4 9866523.2 18162268.2 10751451.3 9470767.2 8705603.2 12057247 7933435.6 9387632.3 10783948.4 0 8299683.2 8955008.5 14273497.2 8742419.6 9810275.5 9646393.6 11723513.2 9502962.9 9489104.8 7993876.4 6102809 0 722.4875_56 - - - - - 722.4875 56 4 722.5108_30.1 12866526.7 14683537 6302266.8 13395905.6 10348633.7 19324822.5 8655879.9 0 9140618.2 4245708.9 5793935.5 4336453.3 4429955.9 13175125.9 4296564.5 6518978.2 9912113.9 11787651.9 7478353.3 7771934.8 9416399.2 13325479.4 7605976.2 4995472.4 7844388.8 12059996.9 15144160 4637447.2 15441529.3 14435440.4 9590389.4 24823783.2 11345994.5 0 34830824.5 12265936.9 4782315 5458236.9 9991994.3 10031144.8 5457712.7 13730405 7104750.7 15114356.4 0 32347691.4 11388961.5 19928756 12982617.9 17265929.1 13971719.5 12225219.5 15779368.8 14319210.9 12081304.1 10584575.4 9202695.5 8641848.4 7318750.8 8377337.6 12803965.3 12616857.2 12686247.2 14351414.7 11460540.9 14901076.2 18314110.1 7975027.7 10742822.6 3834350.2 13525697.8 5653135.4 10615776.5 5213331.8 15539845.6 15004635.1 7554250.2 14938235.2 7055096.9 17222066.3 6543507.3 15991941 16776371.7 41033276.5 7389790.7 12747594.2 7071067.8 12761146 16377047.5 4629976.7 27423224.5 4816176.2 8813174.1 8874963.2 31244413.7 6321987.9 6172417.7 7806416.6 9136792.6 10609235.6 10400583 9485488.9 10443452.3 21469014.7 4468744.2 1622869.3 12249298 3701758.9 7288585.4 17174864.6 7680854 15569660.7 4953813.5 5968998.4 12636350.5 6892203.7 13920114.3 10637435.5 9929297.3 14697469.5 5181901.7 13503824.9 12649776.5 10620954.1 14184877 11601215 0 11683732.4 5260478.1 7998291.3 3089497.4 4093443.3 24294365.9 16660259.5 3927359.1 3862669.8 11450299.1 0 13973900.7 5921614.7 18059805.6 11533900.8 0 13933905.2 28715481.4 19321902 24548882.3 27897682.2 19315589.7 14095186.1 8949771.1 4561053.9 0 5441211.2 4842779.7 0 11436837.1 17863764.6 13527226.8 18926835.9 16303086.9 9198809.5 6210504.2 5897861.6 14739344.2 17362515.9 17165731.2 19501560.4 0 1871094.4 1914299.3 0 12465783.2 15157347.7 8527368.1 5525301.9 8438729.7 10361957.9 19463527.2 18291466.9 4872443.1 8589995.9 8762366.6 780870.7 15386701.1 8127019.8 7911760.9 13944404.5 18764973.1 5530769.7 10126553.2 14813199.3 21102588.1 13037035.9 5414030.9 11029034.6 31841770.8 22764637.5 8329012.2 8216032.8 8357850.7 12417836.5 12951235 11528568.8 14471130.4 9511309.3 7050238.3 9208881.3 17287543.7 0 5050627.8 6407303.6 43829622.6 8813663.2 8316032.1 6274145.3 19507342.5 5162100.9 16868434.7 11144227.6 12351663.3 7315475.3 9642819.5 9114480.5 11039106.4 11483826.2 16703612.3 11573141.7 5528800.3 11582331.6 4965994.9 7706023.2 22999602.8 6366459.5 0 0 26216706.2 18640271.7 6596860.6 13674937.6 11208467.3 10234859.1 7397332.4 6290735.2 9262335.4 7707696.5 0 722.5108_30.1 C07628;C15186 Dimethisterone;Dimethisterone anhydrous;5alpha17alpha-Pregn-2-en-20-yn-17-ol acetate;17alpha-Ethynyl-5alpha-androst-2-en 17beta-acetate 2M+ACN+H;2M+ACN+H Multiple NA;NA 722.5108 30.1 4;4 722.5796_27.1 0 0 0 0 0 1013742.2 0 0 0 1106474.6 911166.7 1487395.1 1545104.4 1301850.4 1232965.8 1582542.6 990774.2 0 0 987326.9 0 1242099.9 1152355.5 1199379.1 1235685.6 0 0 0 1211393.2 0 1358803.7 0 0 1613753.5 0 0 0 2869857.7 1605241.7 0 1239413.5 1147441.4 0 0 0 0 1728091.1 1044472.9 0 0 0 0 0 0 0 0 0 1298917.7 0 1269884 0 0 0 0 992686.6 1566519.7 831691 1425785 0 0 0 1332649 1211968.5 1194246.8 0 0 0 0 0 1214461.3 0 0 0 1384432.4 0 997184.8 0 1646110.5 0 1182007.8 0 0 1482724.2 0 2371937.4 0 0 0 0 0 0 0 0 1063328.4 0 0 1412711.3 1468401.8 0 0 1557625 0 0 0 0 1558849.4 0 0 0 0 1663982.3 0 0 0 1590324.8 0 0 1194111.6 1262400.5 0 1401213.4 0 0 0 1318475.1 1403244.1 1456769.5 0 0 0 0 0 0 0 830701.6 0 0 0 0 0 0 0 1191794.8 1407228.6 1090944.9 2898269.9 0 1231792.1 1399562.9 1426255.3 0 0 0 1358319.2 0 0 0 0 0 1236846.2 1430140.3 0 1232092.2 0 0 1183646.5 0 1966793.8 0 0 1155637.7 0 1131914.3 1405151.4 1128002.2 2483301.8 0 1437413.6 1540984.9 1150351.9 0 0 862464.3 0 1196756.7 1460885 0 0 0 430049.8 0 0 0 0 2126567.9 0 812547.9 997313.1 0 2092328.8 1359433.9 0 0 0 1234203.1 1102773.6 0 1300938.5 1319809.8 0 0 1865225.2 0 0 0 0 0 0 1152766.5 0 1269276.2 1063320.7 0 1337616.4 0 0 0 915205 0 1267469.7 1728887.2 1275589.2 0 0 0 0 0 722.5796_27.1 - - - - - 722.5796 27.1 4 722.6065_30.6 0 1668871.5 2202111.7 1470606.7 0 0 0 0 0 0 8751250.2 0 0 0 0 0 0 0 4386262.1 0 0 0 0 5538554.8 0 0 2767111.4 7118146.5 0 11312597.5 0 0 6260845.9 0 0 4375880.6 7081051.6 0 0 0 0 0 0 0 0 0 0 0 2162958.4 2321819.2 2233430.2 0 9613211.7 0 0 0 0 0 4920127.6 0 0 3428945.2 0 0 0 0 0 0 0 0 5140162.4 0 0 0 1570767.1 1838868.9 0 0 0 0 7065993.6 0 0 0 0 0 0 0 0 0 0 10020111.4 0 0 0 0 0 0 1652772.3 2418443.4 1575306.2 1150981.9 2246762 0 0 0 0 0 0 0 0 0 0 0 6141313.8 0 6708598.8 7837132.1 0 0 0 6811385.9 0 1453115 0 0 0 0 5843334.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2029068.4 2130635.1 0 1227963.4 0 2032691.9 0 0 0 0 0 0 0 0 0 0 7682099.1 0 0 0 8000186.1 0 0 0 0 0 4772480.8 6266145 3418206.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3284283.3 1907999.6 3824579.8 2687676.4 0 0 0 0 0 0 0 6412855 0 0 0 0 0 0 0 0 0 0 0 0 1564645.7 0 0 0 5617186 0 0 0 0 0 0 0 0 0 0 0 10377801 0 0 0 0 2229226.6 2155582.3 4057093 0 722.6065_30.6 - - - - - 722.6065 30.6 4 722.9806_110.7 36377.9 2304508.4 120725.3 1626550.4 42708.6 79024.9 65851.6 27579.3 74056.3 94226.2 32420.3 32372.9 44340.1 41138.8 51123.3 99749.7 69785.2 54472.5 40914.2 95706.6 50079.1 67825.7 91228.3 34989.3 254547.6 0 114344.6 144542 64622.2 53848.5 46148 76477.6 49030.7 69773.4 1337487.7 60777.5 81990.3 80979.8 39071.8 146406.9 141748.2 103053.2 84229.7 64192.3 182632.9 30864.1 32843.2 33586.8 82747.6 502949.4 0 0 0 0 0 0 0 0 0 0 449454.5 0 748165.5 0 860580 22986.7 15702 120480.4 0 0 0 0 1554.6 94656.8 507107.1 0 727720.4 0 0 24823.7 181158.8 527300.1 583658.1 92066.9 46743.4 673836 0 0 0 177480.5 0 59217.3 411746.3 388467.4 357827.9 0 675375.1 495818.1 22997.1 0 0 191819 229668.7 296773.1 353053.6 24035.7 42814.2 861.3 146042 22971.6 0 2512.8 0 50146.5 173628.2 107619 25180.8 117830.6 86220.8 172261.2 115718.3 0 92783.2 1505641 371341.3 168575.9 0 72874.1 105670.1 117816.8 207404.5 153213.1 58769.8 82855 248715.4 147149.5 143741.1 144989.9 212676.5 131878.5 153890.5 181929.1 52176.3 215345.4 95442 7461.7 0 0 0 70753.5 116059.3 238782.8 168194.4 629515.9 249086.1 389127.1 242334.4 47587 88487.1 74900.7 52366.3 0 256038 108498.1 55380.2 0 212204.1 38525.4 0 90767.4 7502.1 48908.4 65778.3 0 11705.8 97643.2 1307447.7 76487.4 76219.2 300134.3 906004 0 67609.5 165065.4 0 152427.8 642320.8 57385.2 0 150091.8 0 0 0 944047.6 94807.3 31808.3 0 0 0 1495989.5 62003.3 1723039.3 35946.3 92468.7 21191.2 20163.3 92272.8 55032.6 64235 51233.9 44243.3 51281.7 80378.5 63967.3 26594.4 36691.5 101273.9 52639.5 121700.9 0 156811 29114.2 62513.9 181853.9 0 0 75402 91431.6 50940.1 46767.2 37729.9 201269.1 55261.2 76741.3 0 66551.2 51566 45352.9 93947.7 74232.1 75153 94835.5 54546.5 225043.2 1871183.6 1006581.9 83713.8 722.9806_110.7 - - - - - 722.9806 110.7 4 723.0281_102.6 0 0 969063.2 3188651.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1723833.5 1362402.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 795377.6 1747657.4 2570491.1 1314294.5 4601313.1 4313263.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2892479.4 3360847.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1311292.6 1422695.3 1882599.3 4371855.4 1596222.7 1603967.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1787058 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3106902.5 3283189.6 1350477.6 676459.1 2368370.6 424010.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3983784.7 992222.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2582775.9 1300842.5 0 1854989.6 1464139.4 3211776.1 0 0 0 0 0 0 0 0 0 0 578861.5 0 0 0 0 0 0 0 0 0 2481182.1 4819976.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 775852.4 1732764.3 1031876.9 0 723.0281_102.6 - - - - - 723.0281 102.6 4 723.0846_32.8 4751041.5 1438886.4 2102201.6 2690522.5 3208489.5 4002206.3 4252665.3 3054246.4 2819799.9 0 0 3792432.8 3437424.2 3335367.6 4195948.1 4379592.9 3257895.4 3922803 3832241.3 4123367.8 0 3701833.8 3145401.7 4070529.5 4687223.2 1192162.8 1140402.4 2199420.9 4638532.2 0 3746516.7 3389652.5 0 4143282.1 3509027.1 0 4416712.2 4174320.9 4197665.1 5064997.3 4388756.4 3281673.2 2987558.2 3283582.5 4420627 3183983.9 3819776.6 3757516.9 1634869.6 2072931.4 1944762.3 2496401.1 1636342.5 1757622 4155181.6 4052765.7 3030517.6 4192575.3 3340263.6 3147533.6 4291277.4 2817394.5 3574197.4 4513070.1 3444966.6 4607244 2439613.7 3221107.3 3668676.9 4111484.8 3201756.5 4734556 3609830.2 5117810.7 1737005.4 2165845.2 3470548.2 3889012.4 3596945.2 3668953.1 3230874.2 3843539.7 4418635 3914608.5 3266852.7 2995127.1 4822126.9 4057725.7 3954142.2 3964291.2 4329043.7 3406381.5 3522286.1 3115631.8 2871124.9 4699966.3 3191065.2 1712783.1 1747239.6 719222.9 1843318.6 1858906.6 1755403.8 4522463.3 0 4356738.5 3934253.4 4960912.3 2378568.6 1886029.3 4213015.6 3177766.3 4869745.1 2597091.3 3366505.8 4689722.4 2581039.7 1575047.1 3311075.1 4136542.7 4614281.3 4066799.6 3437748.3 2050690.3 2477678.3 2941980.6 0 3267934.3 2974777.9 3339060.5 3168557.1 3665218.3 3322678.5 1999739.9 5314271.3 4101965.3 3482130.7 0 3864415.4 3219950.6 3484017.4 4327232.5 3712018.8 4531209.1 3674308.8 2586837.2 2294463.5 0 0 1780980.7 2194629.4 1498312.3 3168891.4 3246617.2 3444854.2 4053540.2 4985407.7 3206029.8 4800629.6 3070096.7 4415962.6 3246832.9 2904410.5 3550532.1 3434855.4 4178116 6156734.1 4919247.6 2998288.6 4781141.2 3187239.5 3705240.9 3052068 2040759.6 1850459 2927157.9 3750423.2 3653445 3996737.9 4087763.1 2365236.5 4023560.4 3550638.9 3775151.9 4152406.8 4428770.9 5331540.6 5093051.5 3312793.5 3683291.3 3574677.1 3488408.2 2655814.5 3817324.1 4569071.7 3819717.1 2731585.3 2437393.9 1439694.4 1545588.8 2400633.6 0 3500355.5 2486676.2 3467518.9 4619577.6 3950208.1 4113331.2 3020675.5 5085952.9 3192936.1 4287284.1 2742753.9 3088928.9 4133642.9 2802218.1 0 4486783.5 4910014.8 3490857.5 0 2507235.4 2446875.5 3164956.5 0 2529826.8 3561547.5 3671798.7 2851930.8 3756135.8 5234037.2 3101034.2 3313985 4627740 0 3479328.7 4178077.2 3548266.4 2504347 4385330 3863673.3 4412289.3 3622462.2 2337251.5 2083748.8 918114 3533462.6 723.0846_32.8 - - - - - 723.0846 32.8 4 723.3622_102.4 0 1323802.7 1733771.9 1780998.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2404463.9 2486788.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1390733.2 1276500.6 2218571.6 1536808.3 4630639.4 4597492.3 0 0 5506908.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3308219.4 3362979.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1749001.4 1760784.5 1795758.5 1004875.9 2260236.3 2087329.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1565983 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4016059 4027207.5 2380544.5 824644.5 2501083.4 654620.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4269688.7 546459.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2416704.6 1853922.5 871129 3982910.4 1929723.8 1803308.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3162322.4 3125685.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 818707.8 867198.4 292144.9 0 723.3622_102.4 C12886;C15678 Dialicor;Etafenone hydrochloride;Chalcomycin 2M+H;M+Na Multiple NA;NA 723.3622 102.4 4;4 723.5182_42.7 8477772.1 5352413.2 7097219.2 9190687.6 9583460.5 10576014.6 8507305 7025910 10671085.1 4391030 4737167.5 0 0 11013575.4 6064578.9 8200286.2 9653256.2 9718102.1 8654608.6 10034385.8 5310036.6 9485247 6799467.3 10037031.9 7750364.1 7283429.2 6996573 5913159.7 8074905.5 8798172.1 0 9704152.6 11439653.8 7393513.6 37906575.1 11204855.1 6985894.6 5792682.9 10096630.5 0 0 8628848.7 6697585 6393137.4 6188992.5 12979130.3 7598718.8 9814115.2 5506607.6 4574375.1 7718821.5 5709085.8 5591108.9 9698966.2 8020937.1 9017528.2 2723594 3436572.3 8555537.5 8856675.1 10600525.4 12870718 12624265.7 11116616 6737962 7888103.5 13430365.7 7063672.9 6100326.4 1984037.1 11110440.1 4917786.7 7101027 7875360 8918025.6 9122688.9 6569623.7 11788061.4 5056915.2 13105259.2 7561868.1 9934472.9 12425763.6 25718947.8 9658251.7 11476545.1 5136857 14016908.6 10584243.2 1802770.5 18902681.5 4164450.3 4292150.8 7732836.6 19012021.6 3417998.7 8181548.5 3144265.8 6180034 9800207 8052450.9 8327242.2 8811955.2 16583073.7 5131401.1 2694697.5 10739527.4 0 6314704.5 12190388.7 6036841.1 10850026.4 2521393.1 6150749.9 13288335.3 2324505 9144479.3 7723930.1 8452183.6 9289782.6 0 13631386.2 10915749.3 5052807 10039549.7 6977302.1 4111890.8 7131567 4040594.6 9467813.2 1862760.1 4210707.3 12242318.8 10488364 0 0 7851521.3 0 11215409.5 3065814 8030626.4 10027591.3 9057745.9 5089819 20327922.8 13302865.4 14489063 20209792.6 6887068.8 4986321.4 4591167.9 11419330.6 4728774.4 8174650.3 21612219.1 10542898.8 2349401.5 10189963 2689355.3 13464693.8 6021609.4 5395589.4 12524371.7 7363488.6 12722220.4 3674860.7 10926021.7 9213120.6 9557748.1 5796716.8 5178183.5 13186684.9 7781919.3 6332739.5 5686353.6 12790411.8 10766059.5 10727592.4 15388925.6 7695983.2 13824825.2 7460602.7 5471427 3047983.1 3809777.8 0 9017233.3 12861831.2 13230221 8301392.8 0 6797782.4 4820697.8 8770466.4 741991.1 6760897 21681325.7 17070579 3863782.9 3052262 0 5610072.7 8245808 10128780.5 10706588.9 7334944.6 7249564 9239529 12996120.6 5852257.4 5029910.7 6388987.8 30017239.2 4953079.2 0 8678393.6 12699621.3 5088717.3 11176899.6 10263225.6 10985899.6 6321167.3 4882821.6 6290778.3 9515400 7754732.2 12822070.6 6662009.9 11891994.7 0 5227445.8 9815172.6 16045089.4 0 0 6593562.2 15390030 14082051.2 5402851.2 8574115.5 3791225.7 4765636.2 5331347.3 3467566.2 4520041.4 7288538 0 723.5182_42.7 - - - - - 723.5182 42.7 4 723.6113_30.8 0 0 1554143.4 1109852 0 0 0 0 0 0 6746728.8 0 0 0 0 0 0 0 4373382.3 0 0 0 4034515.8 2982504.8 0 0 0 2594441.5 0 9607274.7 0 0 4646542.7 0 0 2892972.6 4279574.5 0 0 0 0 0 0 0 0 0 0 0 1033140.2 2097454.3 1550252.8 0 0 0 0 0 0 0 0 0 0 5595467 0 0 0 0 0 0 0 0 1178046.6 0 0 0 0 0 0 0 0 0 2904936.4 0 0 0 0 0 0 0 0 0 0 3765771.9 0 0 0 0 0 0 3538486.3 0 299879.3 0 0 0 0 0 0 0 0 0 0 0 0 0 5214595.9 0 3142437.1 3319557.9 0 0 0 3023632.8 0 0 0 0 0 0 3615663.7 0 0 0 0 0 0 5874790.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5095671.6 0 0 0 0 0 0 0 0 0 0 3229998.4 0 0 0 2259099.9 0 0 0 0 0 8002220.7 4250164.8 2050771.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 699711.2 722400.9 0 0 0 0 0 0 0 0 0 6409689.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4071203.3 0 0 0 0 0 0 0 0 0 0 0 4046306.3 0 0 0 0 0 1745271.8 1253972.9 0 723.6113_30.8 - - - - - 723.6113 30.8 4 724.2582_25.1 1470537.2 0 0 0 2227970.1 2494488.7 2520686.5 2507029.5 1645013.5 838234.6 0 2140532.9 2651623.7 3917684.4 1959021.4 1775083.7 2219134.6 2352026.5 270019.7 1505515.5 373669.9 1862480.4 2017475.1 688517 1325917.7 4857915 0 287429.4 211035.7 761792.8 1750360.4 2352822 408876.1 1353147.6 1061746.2 434739.7 536270 204437.2 1231236.5 833568.1 838837.6 0 47376.3 894388.5 0 270906.3 575180 827950.5 0 0 4246486.6 1415744.1 0 0 36958 615321.6 668987.5 268002.6 2173881.8 1470766.8 1591550.2 1105432.9 1629315.5 1541367 1602259.5 1366872.9 1046979 2117070.7 853968.5 937385.6 1263737.5 6629201.1 1199443.1 554737.3 0 0 749166 0 3507353.5 345095.7 676817.2 1318642.4 759068.5 1168996.9 844235.3 817041.6 783372.1 1964640.8 1019073.6 1524621.4 1435598.9 1103654.5 1590222.2 732621.2 1012631.1 2456756.3 1823782.3 0 0 0 0 0 0 749406.5 1003417.4 894247 1079838.8 1524827.6 970660.2 948188.6 1151101.4 1552245.8 813948 1398618.6 910064.4 869681.1 711173 875712.9 1118801.9 1242267.6 1455132.2 907582.2 905470.1 0 780099.7 846250.7 1809759.6 1222928.1 789733.3 1218820.1 1358822.9 938723.1 1196858.2 1052670.2 1331888.9 1622930.7 1221426.2 0 1072596.6 1629191.2 1507676.3 2286422.7 1466841.4 1391467.1 1258153.7 1040156.1 9694767.3 0 0 0 0 0 840311.2 1280031.1 621006 1335344.7 1018304.7 1434808.2 1100091.2 968602.1 1317032.7 1408676.5 1186408.4 1129632.1 955375.9 1839680.3 1168560.7 955021.7 1042642 1377867.1 1350448.9 1760062.7 1244547 9700651.8 0 893157 819079.6 1223232.6 937823.1 1319694.5 1330444.1 1274403.2 1350489 898622.3 906026.4 1058011.6 1058264.3 1148507.2 1363069.4 984562.7 1201377.4 1479164.2 864645.8 972915.1 864849.2 900816.3 358275.8 0 0 0 0 0 142729.6 1050318.2 1277560.4 1509408 1771332.5 2216107.3 752285.8 350136.2 1234653.8 634706.7 1671409.6 5167594.8 947439.4 1347885.3 49959.9 693008.9 1094727.1 884873.1 1362757.2 1188426.4 0 0 2153703.7 1492335.8 2803411.1 1627378.4 1132498.8 1750179.3 483268.8 1366284.8 23626.2 1529252.9 0 877687.7 2452663.3 1656287.4 1092775.1 1324228 1223485.7 388908.9 1960928.6 0 0 0 118728.1 724.2582_25.1 C12057 Cyclothialidine M+2ACN+H Unique NA 724.2582 25.1 4 724.384_66.7 3883174.2 19960644.8 7079672 5387055.9 3121676.4 3844571.8 4098533.1 4510734.7 3237673.1 3279273.9 3077932.9 3103138.9 3667121 3740398.3 3770151.2 3625697.4 3964344 3562038.9 2942125.7 4329423.2 3578811.8 3880218 3494086.9 3732587.7 3574663.6 6807481.2 4037850.4 3593609.5 4193008.7 7215508.3 4241106.3 4183638.5 3686946.3 2788023.6 3555482.6 3589355.3 4323018 3697798 3935034.4 3919786.3 2909278.3 2997249 3945768 3738314.6 2948335.6 3483903.2 3916643.1 3709010.3 3658062.5 6903250.5 4416289.9 18766481.6 3790609.7 3714688.3 3599059.1 3431251 3332057.9 3681415.3 7737171.2 4235370.8 4247548.6 2950183.7 3366344.1 3061434.6 4108062.4 3223770.3 4153547 3159915.3 2855746.9 3699031.6 3031372.2 3545750.4 3555154.3 3594166.9 3436923.7 5234447.3 3241636.6 3479363.9 4429947 3347712.1 4507790.9 3156719.2 4789167.7 3162751.7 3059784.8 4708591.8 3350568.7 2515921.1 4888740.7 2800273.6 3254283.3 4567515.5 8838921.3 2689683.2 7085609.9 4354085.5 3815389.4 3422965.8 6495832.2 4332379.4 6671880.9 3423490.8 6791075.1 3054587.6 3200082.5 2983239.6 3264632.7 3823553.4 3852912.3 13439908.5 3266626.7 11385189.1 3965393.7 3628495.8 12404047.4 2765766 3179306.2 2718207.9 3072133 3253560 3355999.7 4061697.3 3626047.7 5111670.5 3137106.4 3450274.3 3459826.2 3473002.1 2617326.1 3395277.1 2825558.2 2885600.9 3716738.8 3469237.8 3133047.4 2479766.5 2821827.7 0 3429704.6 3282657.1 4053081.5 6652859.5 3682034.2 3395914.3 4418286.9 7388579.3 7717188.2 5002314.3 4162221.4 4649224.3 3676471.1 2194948.7 4665346 2527635.6 4857692.8 2785009.2 3497580.2 3212346.8 4132297.3 3977852.4 3080159.4 4196544 2919114.7 3894870.5 3368638.7 6439770.5 3530191.1 3845239.4 12949256.6 3689864.9 3522831 3436886.5 2547247.2 9839440.2 3310286.1 3605166.2 4225900 4736251.9 3270766.9 4151687.4 4237740.4 2505409 4045993 3408885.7 4521703.3 4151122.2 1862228 3258542.3 14123826.2 3511125.7 4171455.8 4128802 4885595.5 4934366.3 2668146.3 2939240.6 3414715.4 1871560.2 5065657.8 6140494.1 3659410.6 3275896.9 4149381.5 3210952.7 3922410.4 4151978.3 3883236.2 3067331.3 2627447.1 3477664.8 5436744.6 4792909.6 2991280.3 5904500.4 5187089.4 3751311.2 3396585 3196571.7 3271611 3741963.7 4281251.6 5719129.4 4348609.6 12407142.8 4466718.4 4813283.6 2689342.2 4613184.5 3203284.9 3437905.8 3579974.9 4595065.7 3264550.1 2532618 0 4501589.3 3281438.9 3080377.1 3277323.9 3461213.6 5055597.8 4891855.7 3947513 4287893.7 3360727.9 11066341.1 970323 724.384_66.7 C08699;C10619;C12176 Methyllycaconitine;Taxine A;Proansamycin X M+ACN+H;M+2ACN+H;M+2ACN+H Multiple NA;NA;NA 724.384 66.7 4;4;4 724.4839_56 10837636.3 12272528.9 8973914.3 10405868.4 11987892 18153037.8 15102473.8 16464523.7 12881816.1 12450682.5 5892299.5 13537215.2 13751705.8 16650376.4 18310729.3 13010090.1 15586938.4 8274777.5 13906885.7 12487035.4 13583263.3 15187751.7 13672804.4 21030781 17390471.2 8822099.4 11344563 7813897.5 11825527.4 18257402.6 10006850.9 17903620.4 14807559.7 13416738.9 20971679.8 0 17044862.4 18688555.1 15804101.2 13689573.5 12468195.4 17744410.9 17768296.6 15732725.9 13038814.5 21502999.3 17050725.5 11787014.9 8446184.9 9630169.4 8543915.4 8456607.4 18041267.2 11756158.3 12936145.5 15213117.7 13326261 12212256.2 17373339.2 16454725.1 13990698.9 20945320.7 14674226.7 15838032.4 17475172.7 20087648 15545889 17643628.3 15279372.7 16097819.6 13697982.1 13242801.8 14517466 14712300.1 12708199.4 11375470.4 13589853.7 16787303 11293073 31744241.7 13776042.3 18792707.7 19188651.4 14390342.1 13726212.2 11871963.1 14193920.5 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16664271.1 10286055.3 16925845.6 12797004.3 16534702.4 17445686 10111863 17461825.7 13055295.6 11228577.7 10991959.2 10263662.5 13573798.6 9321612.7 14964493.2 15874563.4 16999213.9 8803592.4 9172763.1 7033454 9958009.5 18296277.3 19839647.7 17245806.3 20268992.5 17370747.6 13010157 12843956.5 15282464.5 12247540 12995753.8 19147995.7 20807244.2 14928678.1 16925878.5 18693436.2 15415040.5 15781752.2 15791233.1 14825544.1 15601297.5 12548593.6 12163760.5 17758899 17343186.4 13741363.1 12164465.5 12510623.4 17192971.2 14020025.5 10288746.8 15458314.3 14966477.4 0 10974158.4 15032706.1 17810678.3 6036177.4 12257505.4 13763126.1 7379506.3 12298506.8 8485308.3 7455678.7 7478029.2 14243253.1 724.4839_56 C20093 Argiopinin I M+H-2H2O Unique NA 724.4839 56 4 724.53_30.2 43194543.9 51961699.8 43029104.3 65658469 66529690 68610191 41606215.8 34310116.2 45521981.9 38169206.8 17921241.4 37803827.9 26959715.4 123177806.7 37770658.6 48231516.8 65322096.7 52109049.6 21812390.5 79417588.1 58589703 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50330.9 64528.6 0 45491 49989.8 0 43891.7 72737.8 169815 77677.8 41276.8 52090.8 59879.4 71795 68284.1 48876.9 0 49740.7 103702.5 77226.5 55451.6 48635.8 66780.9 46933.1 38705.2 0 0 0 109727.1 8422.1 89687.2 92150.3 63378.7 0 94485.2 62689.5 17130.1 24907.9 27996.9 38368.3 43741.3 57027.8 43021.8 67013.3 73655.9 409812.3 28077 40618 53152.3 7687.2 18945.9 38862.2 7109.9 45794.3 421014.5 7260 0 17699.6 1799571.9 296554.5 16420.2 403924.4 186112.1 31895.6 46051.5 0 16940.1 0 69479.8 0 0 0 214010.3 331744.7 129064.6 0 0 113476.9 0 0 0 0 0 0 0 0 0 0 0 0 9790.4 8489.9 0 0 0 903159.3 335201.4 0 0 315465.9 413872.2 0 102387.1 891695.9 405591.1 173214.3 0 0 18634.1 57007.8 901836.9 9639.1 18727.4 0 60472.2 0 0 0 465663.1 491264.3 20332.3 0 0 17032.2 0 179917.2 724.9783_110.8 - - - - - 724.9783 110.8 4 725.0816_61.2 0 0 1469121.4 1611757.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 619540.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 935886.4 1320995.8 1580552.4 783500.1 947894.8 1116735.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2173560.5 1149668.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 924973.5 0 0 0 0 1353621 1068140.7 699779.7 640984 1071222 1182518.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1361641.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1373274.1 1388584.8 1041190.5 803429.8 879154.1 923869.5 0 0 0 0 0 0 839109.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1341097 1202001.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1904705.3 2136562.1 1288242.1 651493.4 996947 1744088.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1353821.8 1438185.7 0 0 0 0 0 0 0 978513 0 0 0 0 0 0 0 0 0 0 0 1475620.2 1163187.2 986436.4 0 725.0816_61.2 - - - - - 725.0816 61.2 4 725.2621_24.7 727786.1 0 0 0 1864395.2 1266045.4 969346.7 1152342.9 1091227.8 304331.1 312014.1 1180665.2 1264373.2 2079748.4 1246412.5 992222.9 1531184.1 713476.2 280987.2 610998.2 259746.3 1112090 1419526 540354 1249603.9 0 0 463398.7 275186.4 679736.9 665926.6 1010810.8 85991.7 496438.6 669280.9 354391.3 957720.2 2628087.4 1103030.5 942894.3 595536.1 221964 476643.2 397852.2 359167.9 639471.2 458273.7 890951 0 0 0 0 0 0 0 415405.4 2929154.6 389330.5 1508936 353702.8 778457.1 713695.2 925395 903138.3 1500074.9 1352390 660482.2 807651 48056 1043368.3 514561.3 1652090.5 1024204.5 555738.5 0 0 12640.6 0 483284.7 410717.7 626370.3 916430.8 461723.1 496805.3 678760.5 670151.2 656930.4 955749.7 1148384.8 1042315.1 904748 821939.9 1180443.4 608729.5 640910.6 1222130.3 479512.2 0 0 0 0 0 0 457576.5 0 588282.5 704936.8 598619.1 508447.6 624000.9 815541.2 681225.7 3710069.4 814039.7 390274.1 586303.2 418021.5 636105.1 0 1195410.9 1048655 0 488119.5 0 1704624.4 525261.9 535190.8 820551.8 0 777010.4 851616.5 445871.1 754318.4 718421.6 975835.8 854699.9 938582 0 655780 553560.5 995948.5 0 1118998 1395653.1 955132.9 611664.3 0 0 0 0 0 0 1259484.3 904116.7 0 1250363.1 915902.3 1040964.7 492320.8 598915.7 1440420.2 1334241.9 698901.5 994299.4 443227.3 812506.4 751772.3 665100.9 635839.3 1775246 1118033.7 635571 693263.5 0 0 451610.2 80265.6 735628.4 178215.5 1744303.3 596143 1165993.6 1841968.4 203404.7 458237.6 793002.5 1144905.2 786048.3 1150904.3 385691.2 698585.4 1058908.6 723905.4 301511.5 834998.5 798467.8 0 0 0 0 0 0 0 308346.7 624957 798659.7 1203052.1 907953.4 435241.5 528058.6 1342517.8 756880.1 1336312.6 1100572.2 759828.1 962356.6 161302.8 513220.2 825460.7 1207400.5 719041.8 598486.6 0 0 0 244348.1 661579.1 703174.5 680060.6 1244973.4 197874.1 892708.1 464222.1 713924.9 0 497850 801888 1503366.1 269392 305940.9 938739.6 0 1557857.4 0 0 0 2672664.4 725.2621_24.7 C07078;C09932;C10543;C20786 Lomefloxacin;Haemocorin;Acanthoside D;(-)-Syringaresinol di-beta-D-glucoside;Eleutheroside E 2M+Na;M+2ACN+H;M+H-H2O;M+H-H2O Multiple InChIKey=ZEKZLJVOYLTDKK-UHFFFAOYSA-N;NA;NA;NA 725.2621 24.7 4;4;4;4 725.4027_16.7 0 233566.5 128717 214604.2 243155.1 328659.2 209595.4 0 132241.6 116011.3 111448.9 54655.9 0 0 0 55391.8 145197.5 0 138721.7 0 140506.5 114248.3 105413.1 0 0 167650.5 306126.1 177254.7 388255.1 428678.5 248770.4 207182.9 186944.2 46718 140490.2 196600.1 135005.8 153456.3 143258.6 0 0 123603.2 0 0 0 0 0 0 138209.2 193442.6 318364.9 286436 166764.9 288526.4 300964.3 281578.4 0 235426 90045.6 0 0 107853.4 0 63594.3 0 46231.8 0 62179.7 0 134502.1 0 0 0 0 124354.1 254986.8 267490.9 360395.4 308164.2 257087.6 0 154676.2 0 99258.9 122087.2 0 0 36110.5 0 113114.6 0 0 94366.8 0 117180.3 111627.1 0 124156.3 160129.2 359019.8 441253.1 154921.6 192449.2 134090.6 171587.1 104870.2 356636.4 227805.8 270355.4 0 48013.6 175983.6 246422.2 235880 0 0 0 0 0 0 0 0 74271.5 107487.7 430384.3 200504.5 167453.9 253240.5 66610.6 193340.7 196899.7 156169 117583.6 256327.6 113246.4 89006.4 200133.4 40759.6 149321.8 81221.8 142193 180838.8 121064.1 214702.3 109607.6 0 188924.7 172134.2 120298.9 169782.1 60183.5 156149.3 243555.1 104840.8 0 92536.6 286685.8 0 311421.6 237724.4 191506.4 348750.5 104144.1 238347 206676.1 237628.9 206520.9 208740.7 272941.3 155797.8 158972 184526.4 0 249179 154523.1 249332.5 0 343870.8 222534.4 218623.6 299840.1 124616.9 252872.1 204517.1 230181.8 198517.9 218930.5 153742.5 136421.9 140658.2 141005.7 143812.1 185294.1 133163.1 192548.2 88909.5 114496.6 307754.5 32878.7 297126.1 144057.8 162017.6 139301.8 189872.5 231022.6 206324 191613.3 173792.5 286058.2 166862 117651 193914.1 186459.2 189284.1 159951.1 176857.5 147510.5 200731.3 183901.9 142394.8 155272.3 152033.1 179441 146324.1 186974.3 187279.2 181328.7 235099.2 866262.4 209017.2 192474.6 151707.3 193440.1 143409.4 87477.8 170320.5 169829.2 152743.8 163126.2 140047.7 140337.5 148575.7 154288.2 131787.9 163714.1 166808 152890.3 725.4027_16.7 C06963;C18191 Dipivefrin;Dipivefrine;13-Sophorosyloxydocosanoic acid 2M+Na;M+2Na-H Multiple InChIKey=OCUJLLGVOUDECM-UHFFFAOYSA-N;NA 725.4027 16.7 4;4 725.5219_34.3 10093292.7 8694267.3 4696961.3 8194415.7 0 0 2910565.1 0 0 3089977.9 36494.1 1158869.1 0 0 1508087.7 0 4846812 25545481.8 869671.9 8824116.8 2863613 4317536.1 0 405238.8 1690998.8 10470214.6 11966207.3 0 3020476.7 794087.8 3818219.2 0 1021152.6 893243.6 0 623137.8 0 1506322 1042362.7 1779295.4 2178173.5 0 8411442.7 3477123.4 2446672.9 0 3738832.2 0 0 8353373.3 0 0 9094705.2 0 3731302.4 0 1478396.6 2509630.9 0 2848013.7 3029565.6 0 0 0 0 0 0 2823400.8 0 1762748.5 2569657.9 0 1509628.9 496951.7 30287624.1 0 792420.4 0 0 5576923.1 1885546.3 5151998.1 0 4886344.3 2330478.4 2266185.8 3871601.8 4343921.5 6847233.9 1632528.3 9019469.4 704301 15451379.3 4270692.6 679720.8 1697288 2947637.5 0 9064522.7 2950173.9 4064250.5 0 16837328.9 3521379.9 0 0 9096362.1 0 4722662.5 19337321.1 0 8507514.5 1904632.5 3903725.2 0 4794732.5 4195088.3 2318052.1 5290043 5507740.9 978258 0 6014871.9 3261700.1 0 1843259.1 0 2616347.7 0 4833107.2 301540.8 0 9022889.9 6031123.2 2168938 0 5883857.1 0 3528536.5 935646 0 2240361.4 961521.4 4749119.2 0 0 0 0 6648270.2 0 0 0 0 2479775.1 0 3622857.9 0 0 7289308.8 3865481.1 0 1263907.7 0 11593063.2 0 0 4666757.7 0 743080.2 1944807.9 4537470.8 0 0 0 0 0 751292.1 1632498.3 10314577.4 2373780.3 0 0 843109.7 0 887986.9 2170669.9 0 654687 0 0 0 0 23389022.2 510371.3 1928035.6 4800432.7 0 0 0 2213635.7 0 0 0 0 2179189.6 0 0 3504518.6 0 0 2143020.2 2625215.5 0 0 2986408.7 1456152.4 0 2698990.7 2421972.5 3323701.2 0 2535647.5 18878528.7 6874954.5 4357514.4 3425229.1 2601197.4 3752360.2 3251191.6 0 2947901 4110665.5 7673149.8 3019957.1 1281399.1 1841955.3 2752887 31185461.2 0 2996020.8 2995874.7 0 3790609.6 0 0 1868676 4061237.4 725.5219_34.3 - - - - - 725.5219 34.3 4 725.5323_30.1 16859588.7 23066144.9 20596739.5 25571102.3 52279297.6 41577741.5 13351292.4 18189710.1 18511193 20322727 8062701.3 16458948.8 20295520.7 49248395.3 14656749.9 32004616.4 24670863.2 24753576.9 8168598.9 31908943.3 28581925.7 25375449.9 29025883.2 9199477 33272860.2 24060093.4 25855264.3 11978679.1 52144992.5 13213929.9 30349093.3 58831820.2 20585552.6 21213061.5 97364548.6 20879248.8 11634047.7 20389085.4 16151431.7 26779663.6 17851895.9 42724542 23620612.9 36280710.3 17411622.3 68080307.5 27715664.2 63482236.2 24420253.1 10203686.9 44585871.3 24137269.3 24708440.4 45540249.7 23158406.2 31333877 16944972.5 15354475.2 38743650.8 31119095.8 30405800.5 31695686.8 36075895.8 28420503.5 30337027.7 90221679.6 38297096.1 27358506.6 26016219 11617170.6 18913785.8 16529851.3 16370474.2 22606110.7 43382420.7 43445565.5 6612572.9 43054924.8 9211464.7 38661271.3 12610457.5 34106445.8 56755438.4 44485014.2 19210773.4 22617354.3 18034288.8 35695057.3 68609810 5392798.4 69122680.6 8874871 16524871.6 23814384.2 55897094.1 6813608.8 13134813.2 32269185.7 16782040.8 18627736.8 28263488.6 20670861.7 21632037.1 37495768.9 16901722.7 14820314.4 38693539.1 23592766.1 18447485.3 49738631.6 22219587.9 24257859.8 15788459.1 21631924.6 32324719.1 20959433.5 17590541.6 16128679.2 20048834.2 22238562.7 14855039.8 19895025.8 23547296 18041540.8 35009243.5 18296079.7 0 41430315 20322008.2 28351323.4 16527116.4 10922943.1 68422254 27421100.7 22455308.3 23769628.8 30374124.2 0 24701782.9 16080438.7 44763268.7 21733695.2 16338469.5 28108152.3 106979884.1 32151693.2 59931545.7 78183227.4 30773763.6 39636105.7 34223757.8 12467217.3 10665546.6 16315861.3 20037106.7 18757052.2 15183433.8 16222985 11268062 19838298.7 23875707.4 27935560.7 21171610.7 16809290.2 35455932.8 103176740.5 26668825.4 35079201.1 13213723 16507448.9 25590906.1 22830991.1 17025816 46161446.4 20147923.2 23331902.3 20740175.9 16952974 46065079.9 20549079 32547991 62228991.6 15319818.5 25436261.4 14264811.3 24477794.2 28396871.2 18137183.7 36284414 26758685.8 21256116.5 48105632.8 27001175.1 12732798.4 18352612.2 25940042 77402660.2 71063476.5 23283095.8 16691146.4 29157201.9 43060428.3 29310029.1 50338400.3 36618801.9 34980750.6 34268821.7 26115772 56055985.8 0 4626606.7 19287437.6 50577011.8 28597764.7 20068459.3 13954790.5 46738236.8 16553121.9 15726191.7 22705935.3 45338072.1 15586852.5 39609380 27617144.6 39030466.7 24890984.7 19879246.3 23914856.9 15332359.3 28089938.7 17431242.9 38359467.7 29467924.6 13144646.1 0 3330964.6 15446499 85684215.5 6727964.4 51600484 23959140.2 40801469.1 23296451.6 23440686.9 40703918.6 7831845 21803640.1 725.5323_30.1 C02681;C14968 Ecdysone palmitate;Ecdysone 3-palmitate;3-(24-Cyclopentadien-1-ylidene)pregn-4-en-20-one M+Na;2M+H Multiple NA;NA 725.5323 30.1 4;4 725.5575_38.1 6764069.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6138364 4551721.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6700334.1 0 0 0 0 0 0 0 0 0 0 0 4533723.3 0 0 0 3477211.3 0 0 0 0 0 0 0 0 0 0 0 0 7126193.2 0 0 0 25034686.1 0 0 4627407.4 0 0 0 4344739.3 5560058.6 0 0 0 0 3479286.9 0 0 0 0 0 4865187.1 0 4773868.6 0 2862959.5 0 0 0 0 0 0 0 2680260.3 0 0 0 0 0 0 0 2293191.2 0 0 0 4371686.7 0 0 0 0 0 0 0 0 0 8277541.9 0 0 0 2415789.6 4379787.1 0 0 30100948.7 0 0 14015836.6 0 1503604.1 0 2348498.9 0 0 0 0 0 0 3684641.3 0 0 0 0 0 0 0 0 0 3017723.1 0 0 17831651.9 0 0 0 0 4286485.1 0 0 3452654.5 0 0 0 0 0 3202989.2 0 0 0 4886481.7 0 0 12354355.3 0 0 0 0 0 0 0 0 0 0 2970819.8 0 0 58780668 0 0 0 0 0 0 0 32981866.5 0 18833583.2 0 44169784.9 0 561371.5 0 0 0 0 8379959.7 0 0 0 0 0 116011 0 0 0 13183143.7 0 0 0 0 0 0 0 0 0 392505.1 0 0 0 0 0 0 0 0 0 0 5199067.7 725.5575_38.1 - - - - - 725.5575 38.1 4 725.9379_111.3 259910.8 0 0 0 35243 42067.1 25382.4 6362.3 30364.5 50094.8 19090.5 35327.5 59755.1 40346.2 133478.8 44096 38136.8 38024.8 31731.2 29781.6 30049.1 32284.3 56317.1 28768.9 38506.6 0 1503024 54514.7 19344.6 101650.8 31711.9 60578.5 47486.9 117587.8 97309.4 37696.1 61299.5 48799.3 92393.6 60394.8 56404.9 78211.7 55905 383883.2 24150 31025.5 12887.9 31612 0 0 0 0 833930.9 0 94547.8 81118.6 3893.5 10880.4 59697.7 10250.8 39306.8 84831.5 32697.8 55311 166247.7 33085.2 74313.3 24332.2 28967.2 20027.9 2257.2 56812.2 39779 10739.9 0 0 118130.4 0 321636.3 7744.5 0 0 0 0 61308.8 47930.7 62415.8 62846.1 23765.7 102908.7 67856.7 43914.2 141700 94407.7 0 22596.9 0 0 0 0 0 0 0 338895.2 18427.9 0 0 0 61228.6 17617.1 803186.7 0 0 13913.6 364529.3 0 49680.3 24926.4 0 21353.1 39511.3 0 35955.9 0 8746.2 15105.5 0 12097.6 2739.4 630293.8 49435.7 0 25656.6 586469.8 26511.2 35866.3 29667.1 0 86205 21099.4 42717 12148 42503.9 67506.4 11209.6 0 0 0 0 52552.6 71302.7 40618.1 72220.7 87806.2 198942.3 107690.5 55005.8 60138.1 46365.8 66909.8 53632.2 74316.3 83720.1 42987.6 62836 0 61969.8 39029.7 45356.8 49930.2 45523.3 42104.1 41911.3 1556046.7 0 66619.6 38088.4 0 27216.6 282112.7 0 59787.6 53549.1 299633.3 27953.8 37829.5 26065 44696.6 424748.1 58042.4 50259.4 0 60943.8 0 57578.3 41150.7 0 0 30042 0 0 0 0 151442.6 0 433674.9 0 408842.8 0 0 0 0 0 0 0 0 0 0 35596 0 0 0 0 280363.5 0 0 0 0 0 0 103910.9 0 0 0 0 46225.3 407825.9 0 30332.7 91210.9 135764.3 215084.7 19032.9 0 0 494679.9 83368.3 725.9379_111.3 - - - - - 725.9379 111.3 4 726.0892_47 0 0 606409.1 0 3151379.8 0 1746207.1 1399581.1 0 0 0 0 2701403.2 0 3030203.2 0 0 0 0 0 0 0 0 2873295.6 2100471.7 0 0 0 0 0 2849192.7 594524.8 0 0 4736108.8 0 4908682.6 0 2762292.5 0 0 1981896.8 1461868 0 0 0 0 0 0 0 1007702.7 0 0 0 0 0 2084555.5 2170892.8 0 2386847 5418295.5 0 0 0 0 1849603.7 2802522.5 1310297.6 0 1351670.8 1694609.1 0 0 0 0 0 0 0 1530569.3 1428139.1 0 0 0 0 0 1627149.5 0 0 0 0 1896189.4 0 1970655.8 0 2311033.8 0 0 0 8614516.1 1188247.3 1007901.6 0 0 0 0 0 2410367.2 0 0 0 2132651.6 0 0 0 0 0 0 0 0 0 0 1097313.4 0 0 0 0 4784360.8 1563752.6 0 0 0 0 0 3227737.8 0 0 0 0 1842173.3 0 2603629.1 0 0 0 0 0 0 2341573.5 0 549479.8 0 0 0 0 0 0 2226404 1136952.9 2697711 0 0 0 102211.1 0 5094079.9 5321073.6 0 0 0 2499419.2 0 0 0 0 0 0 0 0 0 2017125.4 0 0 0 0 0 0 0 0 2487176.9 2167267.9 860553.6 0 0 0 2029577.7 0 2648692.6 0 1950878.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7607570.9 1372441.3 0 0 0 0 0 2071257 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1693016.5 2135279.9 3213784.3 0 0 0 1252099.3 0 726.0892_47 C16634 5-Fluorouridine monophosphate 2M+ACN+H Unique InChIKey=RNBMPPYRHNWTMA-FTOLQWCVNA-N 726.0892 47 4 726.256_24.7 2442314.4 644119.9 0 0 3506912.3 2738488.9 2950813.5 2802597.2 2258458.9 615452.7 4071441.3 1880639.9 2412916.8 4298244.2 2215269.7 1642394.6 2669507.6 1603877.5 447598.3 1788722 892867 1940159.9 2082624.9 689314.1 2360690.1 0 0 232708.6 794493 1053167 1939424.3 2268468.9 740564.6 985941.9 1268226.4 562882.4 1131699.1 740118 1764004.5 1289648.1 1092263.2 338158.4 388949.8 1221262.5 393038.7 859463.7 701931 1214057.8 0 0 0 0 0 0 0 1282350.9 417067.6 585767.4 2358026.1 1144953.6 2719543.6 1674364.8 2631602.6 2092360.1 2089395.4 2039910.3 915154.6 3569804.2 1419591.9 887819.5 2050889.4 3215351.9 1565610.6 1168920.9 0 0 0 0 762676.8 626504.9 525539.3 1538455.7 1779509.8 1616818.8 1822971.4 1371705.3 1882326.5 2023800 1606485.5 2715330.5 2220766.2 1155972.5 2446389 1091812.4 454287.4 1692602.8 186388.8 0 0 0 0 0 0 710413 744249.3 1335571.5 1094823.6 830136.5 294223.2 833874.3 1064416.1 2122290.1 732658 1617346.1 736952.9 996607.5 0 1397973.4 565958.6 777228 2434316.7 638602.9 643539.4 0 0 766065.2 0 1649684.4 1036427.3 1312886.8 1918065.7 1110905 866667.3 1139885.3 1620658.7 1446407.9 1801728.1 0 1636672.9 1264683.5 2850732.5 2403508.4 2414861 2385892.5 4092901 1201654.1 0 0 5669249.7 0 0 0 1108366.2 1233108.7 768948.2 1620862.3 1289311.6 1750139.1 1740650.9 1210313 1350300.6 2292496.9 1136115.5 866470.1 1049182.5 1282951.8 1046372.9 971977.8 1844581.1 1851249.3 1988791.5 1474762.1 1597182.7 0 0 994760.4 1012472 1093414.3 891575.6 1893527.8 863827.5 1525540.9 1958281.5 1041178.5 1067330.8 1112204.4 1323150 1521395.7 1941299.4 1089061.8 1449498.1 1719992.8 925626.7 981190.1 726204.8 1854022.8 7599880.5 0 0 0 0 0 0 704692.6 1366417.9 1651948 1394473.6 3009322.8 1611336.7 857056.6 1441144.5 0 1160884.2 2252656.1 2310156 2994217.1 677544.1 1363264.4 477001.1 1382919.1 2256745.8 1021950.7 0 0 0 588630.2 1201567.6 1201111.9 1086777.1 1299056.7 965153 937457.8 515471.3 2153283.9 0 1374996.1 1672864.2 1799920.6 1158778.8 1746204.8 1272640.1 261756.4 2951978.5 4669225 0 0 503436.9 726.256_24.7 C06783;C09834;C09835;C14472;C15076;C16875;C18678 Pradimicin B;Sanggenon C;Sanggenon D;4567-Tetramethoxyflavone;Tetra-O-methylscutellarein;3-(4-Methoxyphenyl)-567-trimethoxy-4H-1-benzopyran-4-one;5674-Tetramethoxyisoflavone;Trabectedin;Ecteinascidin 743;UWM6 M+NH4;M+NH4;M+NH4;2M+ACN+H;2M+ACN+H;M+H-2H2O;2M+ACN+H Multiple NA;NA;NA;InChIKey=URSUMOWUGDXZHU-UHFFFAOYSA-N;NA;NA;NA 726.256 24.7 4;4;4;4;4;4;4 726.3463_105.7 1033171.5 0 0 0 911191.3 145292.5 0 0 0 202687 0 0 461347.9 195757.2 0 0 209380.5 0 0 153215.8 0 793051.6 286776.1 0 182718.5 0 0 281708.3 396834.7 113237.4 188135.1 323947.6 0 0 0 0 0 203145.7 0 182500.8 221915.8 0 179964.8 694176.4 540901.6 478580.8 825854.3 915229.9 0 0 1388429.9 0 0 0 379391.7 381541.1 427715.1 402186.7 528557.2 491417.4 680834.2 351564.9 658433.3 276186.5 527380.4 779457.5 518472.3 758925.3 934540 727505.9 148504.4 399224.4 302278.6 881517.1 0 0 406431.7 658520.3 841491.1 426437.6 250568.3 1438407 1073349.1 446956.7 203950.3 322531.5 448614.2 401853.1 256684.5 57235.6 92758.5 0 23354.7 79097.1 624929 82670.1 412247.2 0 0 0 0 0 0 0 334373.6 473480 403952.6 502321 471505.6 596397.3 435989.3 442879.2 134206.3 178315.7 410988.9 361879 0 0 0 266514.8 0 0 0 0 0 363590.3 0 295147.5 345278.2 253534.1 202715.6 0 217185.9 0 329276.5 0 0 0 0 364280 1796820.9 0 0 0 0 0 0 0 0 0 0 0 0 268881.1 368898.2 0 0 0 438012.4 315041.1 317614.8 0 0 0 0 274475 434896.2 351670.6 0 0 0 0 0 0 0 0 486153.3 0 0 429863.4 381743.4 341814.9 0 0 0 384815.6 0 0 441616.7 455765.9 0 0 379015.9 898343.5 0 0 0 0 1981896.6 0 0 0 556176.5 247207.7 333691.7 453089 707810 706331.6 797946.7 627181.9 474673.2 246364.7 405067.6 293866.3 445651.7 467041.2 657025 0 270165.7 239486.3 470364.4 575025.3 0 0 633495.8 300305.1 382142.4 429412.4 490628 444005.6 0 501650.5 261788.6 387686.8 0 125685.1 0 0 0 298364.6 120015.1 0 0 0 0 0 327946.6 726.3463_105.7 C17707;C18005;C19061 Lividomycin A;gamma-L-Glutamyl-butirosin B;Phenisopham M+H-2H2O;M+ACN+H;2M+ACN+H Multiple NA;NA;NA 726.3463 105.7 4;4;4 726.4052_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 7752725 0 5529919.2 0 0 0 5202851.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256051 303774.9 0 0 0 0 0 0 0 0 0 0 0 16224706.4 0 0 0 0 0 0 0 0 0 339904.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1864953.3 275207.3 296061.8 0 2434673.5 0 155400.3 0 0 4160719.7 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 168367.2 0 313283.6 0 2589714 1790117.9 490080.7 400170.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366409.9 2977983.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400237.4 445964.9 396997.8 0 0 0 0 379351.7 0 0 0 0 0 0 474658.9 0 0 0 0 0 0 0 0 0 0 0 339299.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261150.8 1912909.2 0 0 726.4052_20.4 C12003;C14062 Demethyllactenocin;Leucomycin A9 M+H-H2O;M+H-H2O Multiple NA;NA 726.4052 20.4 4;4 726.4804_56 7202471.3 6198032.5 8636993.7 6519171.6 10532834.4 8961713 8313588.2 7181300.2 10960901.6 5009646 5629229 4702325.7 4942245.2 9582570.6 5678506.8 6558631.3 9546601.1 13663150 8797379.6 8159497.7 10482534.1 8505325.9 7897134.9 9229448.4 5586056.9 8160129.8 6422893.8 6720539.1 9511314.3 8773334.4 7724250 13059690 8132232.9 11935531.7 8092907.7 10820227.2 8735647.5 5464949.8 11474980 5509881.4 12031813.6 12848165.8 15316499.5 9602186.3 11297377.6 9764558.9 7350407.7 9374357.4 0 4426587 17478568.2 6865182.8 9773242.6 8751752.5 7502992.1 5302030.1 6610600.2 7640821.3 9065536.7 7847164.3 11179482 13085484 11616468.5 7919711.9 8679670.5 16103267.9 5177290.8 11280479 12438071.2 13167923 7769556.4 11957647.4 9298907 5768347.4 11111581 9914932.8 8448209 12028011.3 4953881.3 11315458.9 8130389.5 12333088 11158537.2 11372976.6 8734070.6 7924160.7 9165202.5 10221491.7 10472979 5018292.5 8468016.8 5714218.1 4664566.1 11149155.5 6839846.3 8225811.7 13148718.2 3600074.7 6702674.3 2851644.7 5728980 7521158.1 8049712.9 10766765 8048385.7 6165663.3 6540865.1 7506312.8 10681037.9 9678654.7 21543641 11331439.8 8767613.2 8424070.4 12199760.6 7460697.4 9057411.2 6526068.8 7598787.4 5837035.9 5770857.4 6867469.8 13999648.3 16214551.6 6458286.8 7171870 13037836.8 7454624.9 9176874.4 8472540.3 8911670.3 7389028.7 10025455.5 7948748.2 5720310 6118433.7 7247090.8 0 9341757.3 11395719.3 11256918.5 10492898.7 8504654.5 9892026.7 9941567.4 11598084.1 12233337 9100418.3 11616036.8 4269030.9 7996388.5 3325391.1 4573670.2 9321813.5 14045485.1 12354611.2 10486131.7 9639585.7 6195420.2 12534074.6 11265244.2 0 9825787.1 9532020.9 7638547.3 15874606.7 11589013.1 10967896.5 5936789 11822767.1 11048849.4 8988679.4 9908472.1 11957699.5 4867217.3 7869189.7 10982310.6 8776553.3 5722394.7 11280829.7 11224979 10107698.2 3999947.3 9876657.8 7478825.1 9371217.7 7552309.7 9233325.4 7527536.1 4756546 10464189.1 9133730.6 6492092.8 8697448.1 5297805.8 8074164.6 12697103.4 8008221.9 3073971.9 4474130.6 4106195.8 4713840.4 13446734.6 11786459.5 9114165.2 6258055 11919327.7 11402208.6 10195110.9 7586939.4 8714370.2 8150050.9 8178386.2 10628200.2 9508678.9 6625517.5 9891364.6 8113746.7 4886420.3 7838701.1 12456334.3 10795199 8152303.4 10080897.8 13165771.2 10044523.8 9204978.3 12903400.5 7767831.2 12375255.2 10935716 7702808.1 7296642.4 9433910.9 0 9744089.3 6951272.2 18040371.1 7972801.3 7263649.2 8817880.5 7543941.8 6009753.2 4296108.9 4366692 5913270.4 8991464.1 726.4804_56 C09609 Pilocereine M+H-H2O Unique NA 726.4804 56 4 726.5425_30.4 24957425.5 27828707.4 19096248.1 18596352.5 27740615.8 26316305.8 25710742 9759457 31355629.1 17789288 7433728.1 12525754.7 9025103.1 23306026.9 14856696.8 12957901.5 21439453.1 20454654 12348620.7 37657900.6 27104409.7 48477269.6 41987003.4 11487472 45957890.3 29125076 32929496.8 9839724.3 58878758.4 18964143.6 17726709.1 35291790.4 26331652.9 19495872.9 47442268.1 21052292 14663918.5 21550542 30576144 14370460.9 27406280.8 34758403.3 35762608.7 41592854.9 24854143 49224224.2 38334580 54434550.4 13927887.8 13906351.1 33042855.4 27099122.8 30335218.9 35380056.2 19549093.3 26901938.3 25389253.6 14078234.4 37554823.2 21963893.9 23004595 22204799.6 38551973.9 35329752.3 21201227.7 72644983.6 37692654.7 37930733.7 44474466 21548552.7 21034243.1 18374796.6 20835114.9 26274129.9 30670640.3 31650837.2 15198853.5 32412654.3 15881017.2 55268215.4 24952619.3 51384761.7 14545710.6 42077048.1 22413658.3 24002833.9 24536186 15973232.4 40828964.5 9851797.7 57342954.6 15334223.6 13946643.1 37581223.9 30548386.3 16802360.8 8176893.7 15345721.2 19003091.2 23558809.9 21972054.7 18584336 25212178.7 26096315.3 20996661 12495297.9 42540334 14617704.9 29604669.2 39085304 27316254.3 26606391.7 19908311.6 23182946.4 36875262.9 16254227.3 17237722.5 15863427.7 19654304.5 26031906.7 12297626.5 18770138.3 35648288 18975168.5 32525565.2 14350229.5 0 43325513.4 23886622.5 19764772 31059230.1 13588193.8 44563161.2 27908373.5 31741191.5 10370335.9 36016366.5 0 24825421.3 24928368.5 33063236.7 25737645.9 12811938.6 21883935.1 64395727.7 25999802.9 61983761 68111896 40264501.7 30902358.5 27793074.1 12427993 7707381.7 16614635 19222828.9 21756278.7 15790406.7 16020226 16016770 23204752.7 22616343.2 20917359.2 16701822.7 15132842.3 19556984.5 58726412.4 33047900.2 34415539 38280080.1 25479144 42304865.7 18949777.9 13657982.3 43066549.8 13087035.4 30465827.5 21120585.3 16130647.4 31698743.5 23281684.3 30171944.7 41042057.8 14463439.3 58816303.4 17301335.4 22823872.8 26343361.7 16195283 28605304.6 24643201.7 19560460.2 33091311.9 13913581.8 15706029.7 20931317.1 27829453 64553587.6 62184329.3 21522403.6 18617840.7 27979867 25463819.5 27994531.7 50768580.8 46706348.4 21049781.6 28282597.8 25758309.4 30921327.4 0 20943942.2 27035267.5 43324690 41935891.6 30389978.4 14088843 37844367.7 23833008 12294028.2 40902252.1 46138381.4 23826201.7 20672356.6 21666670.9 47280636.8 27550726 26786653.2 26646957.2 11943882.1 28693463.8 18300116.8 28832494.6 17181444 18227691.5 0 8504303.6 14707838.5 53179897 13614953.9 30452662.4 19985925.3 58694867.9 21990867.5 12114093.8 18962654 9992439.5 20212975.3 726.5425_30.4 - - - - - 726.5425 30.4 4 726.6767_57.1 0 0 0 0 0 827751.3 1869715.5 1879119.7 0 1126942.1 2684581.6 1405290.5 0 0 1848851.9 0 1855717 967983.8 980289.6 925490.7 1507286.5 1344575.4 2025603 1447703.8 0 1364028.3 1184787.2 0 1063828.1 0 1385688.7 0 531103.9 2696381.7 2838528.2 1474772.3 0 0 1862197.2 0 414093.8 2637657.7 3259448.5 754431 1808669.8 1076958.9 0 1777640.6 0 1023004.3 0 0 1398938.1 1514043.5 0 2936504.9 510599.3 1297852.2 2004173.9 2015971.4 579755.9 1896140.1 2369722.6 2533098.6 1862516.2 2625613.6 674128.6 1615502.3 1374406.7 1478331.3 0 519635.9 0 770008.3 1218995 1398162 701408.8 1561609.4 0 0 0 2490671.7 1790383.3 1694012.2 2114852.8 1588387.6 2848887.6 1754763.3 386342.7 1872961.4 2360892.8 971557.1 613374.9 0 2040055.8 1900042.7 525987.9 1061212.2 1143858.5 0 0 1245078.5 1204138.7 2377783.7 1415362.4 1751769.9 1319596.1 0 561904.6 2285560.2 2765612.3 1633841.4 1369284.5 446365.8 1297334.6 581219 0 2171962.1 1602406.6 1687734.4 1673300 0 1215080.9 0 2429062.7 0 4296930.4 1674362 1555547.1 1463215.7 1802717.6 584820.9 1777586.7 408167.2 0 1668162.8 1874891.9 0 1707263.2 1148482 1255728.8 0 851665.7 1265460.8 1356066.7 2537158.7 1957746.9 1539029.5 0 0 2593097.5 0 516206.5 1781189 2289335.4 1805482.7 0 1872522.6 859372.6 1619383.6 704882.5 0 886689.3 0 560460.9 1591520.1 3685969.7 888931.4 1237865.4 2101411.5 1426705.7 2068144.5 2969341.5 0 0 1853128.4 578112.7 1936264.7 394939.8 1653760.2 0 0 2360051.6 2010136.9 1275743.8 1244084.8 2069322.4 0 1509911 524118.3 0 1446824.7 0 0 1311642.3 1718921.6 1425910.4 1545687 0 0 0 644001.3 0 2528466.9 1832938.4 2566356.2 2305674.2 2453240 1878663.1 819432.8 1370006.8 1209574.5 0 1565087.5 1285913.5 2247405.5 1024035.2 1967804.5 0 799439.4 1194800.4 1065198.5 0 0 963396.1 1140754 2342544.2 2229261.4 1720440.7 444643.3 0 0 530459.1 1475281.2 0 0 2055625.5 2468949.1 0 2943919.9 1516356.5 1145673.5 1337717.6 0 0 0 0 726.6767_57.1 - - - - - 726.6767 57.1 4 726.8298_65.2 2302965.6 15347689.7 2456844.1 2812505.3 4066486.6 4097345.4 3478110.8 2040223.1 4520601.7 3743152.7 4212031.4 3803886.2 3071689.9 6125116.1 3757944.4 3532747.1 4454518.5 4853514.9 3340871.9 3363118.2 4637557 2952817.4 3637262.4 4215377.5 4077891.8 0 2579384.1 2817507.3 2809072.9 3784003.3 3371638.3 1802016.2 4865863 3812286.6 3913260.5 4296299.2 3842577.9 3919565.2 9696181.2 1861789.1 3887027.8 4577724.3 4771641.5 11770471.3 2043873.7 1708774.9 2248486.3 2291482.4 3538395 1138045.7 0 706437.4 3295931.4 0 3268434.2 2568545.2 5203933.4 3710171.7 9457959 8068657.6 4957304.2 3446860.7 3037309.6 4518520.9 3461844.7 2742294.5 1737486.5 5080362.4 10410176.7 3517882.1 2769302 5711430.8 1449798 5605130.8 0 0 2960484.7 6287226.4 3127425.3 2653444 2063735.2 4366200.5 1241360.8 3852376.4 2964219.8 1370795.4 1959339.9 4984235.6 1211365.2 2236925.9 2210796.1 8815464.3 2170985.7 1388525.8 8225712 6412197.1 1921145.9 6588031.6 0 0 0 4244363.8 960882.3 8240562.9 1722089.2 3904754.1 2418137.6 8726583.5 1484939.3 2318374.2 4037824.4 4354900.5 1913241.7 9591749.8 1974301.7 6306096.1 4553843.4 4962991 2495765.9 2470988.9 2330999 5180973.1 2438401.8 3608922.2 7018646.6 2225008.2 2379270.4 4798768.3 2080553.9 6892282.3 3110814.1 2772290.2 4315795.6 2696897.4 2024269.1 4368295.2 2149013.8 1045849.4 11404473.2 8036480.9 2922510.4 4713004.1 1675443.5 2094734.5 2529169.9 3321299 0 0 0 2110512.1 2491981.9 2675096.5 1969792 2503117.1 6065325.3 3071072.4 2360281.3 4444535.3 7204337.9 4464673.4 2948151.7 6592229.4 6552952.6 2232417.1 3820343.1 3332947.2 3052082.3 5687148 2423454.5 1972483.2 2177573.4 2940274.2 3858185.6 0 4049491.6 2124567.1 3099161.2 2640829.2 1499845.4 3187948.3 12981876.1 3441971.4 2989109.5 5380223.9 3636897.2 13739877.8 4089476.9 2333328.8 2387689.3 1828386.4 4345570.5 4943430.9 3569517.8 1979877.4 3410762.2 2470661.3 3253207.5 3801044.2 0 0 0 2920422.3 2767513.3 2237336.7 9682128 2541067.6 2705206.9 1977566.4 6545609.3 2402101.1 4309268.9 2654266.1 2461771.9 4982968.2 3752253.2 2355879.6 3146820 3431716.9 2317438.6 4080305.3 6296819.1 5060415.3 3739210 0 7292025.2 6313672.3 2876766.8 1885634.1 3287621.1 1824828.8 6736795.8 9817300.2 2099971.8 1888111.7 2171885.2 3544053 4424132.4 1860845.1 4779460.1 2325911.1 4924141 4086335.1 4823072 2256624 2470629.7 0 14076745.8 726.8298_65.2 - - - - - 726.8298 65.2 4 727.2621_24.2 233771.7 0 0 0 239530.3 657764.5 530376.8 911015.5 445299.3 72317.8 0 590086.3 522985.8 900399.2 478567.6 332176.3 482797.6 337224.9 0 110619.4 0 404888.6 355856.9 50469.5 619669.3 0 0 0 0 68342.8 276075.1 571025.7 0 272066.5 368735.8 0 78000.3 0 296536.9 136553.6 258288.5 4097766.2 0 40791.5 0 198793.5 804645.3 233267.3 0 0 0 0 0 0 0 853037.1 95609.4 2666682.5 329680.4 147086.9 275478.7 215839.4 332316.5 224239.2 651196.3 648536.4 171665.4 847157.9 220771.3 161970.1 201587.5 490624.2 158399.7 134093.8 0 0 0 0 198977.8 0 142137.8 119307.7 167800.3 2104975.4 448476.9 62741.9 249941 393438.5 266486.4 438506.5 472022.8 551209 452845.3 253247.7 0 0 0 0 0 0 0 0 0 3474044 0 0 185654.2 230994.7 0 286480.6 1821100.5 246040.9 0 405851 0 131834 0 0 0 127486.9 485337.2 0 884258.6 0 0 103689.1 0 312775.5 0 257092.3 298636.6 43645.2 109908.4 167396.6 252216.9 0 159329.9 0 113870.6 86507.5 352404 0 316687.6 409970.8 433281.7 230580 0 0 0 0 0 0 0 239730.3 182898.2 176292.5 97661.7 425325.2 245263 1242341.1 189283.2 109684.1 79432.5 0 1491490.2 221185.8 1937485.4 3421768.2 0 257117 199612 229374.8 195844.2 0 0 0 0 174525.4 0 204051.8 0 242576.3 151894.7 0 0 138131.3 264396 276972.5 269881.5 110374.9 81443.7 313419.8 1864380 199368.2 446276.1 250398.7 0 0 0 0 0 0 0 0 144963 240672.2 0 499637.2 147650.9 0 189731.7 0 0 320679.8 202759.7 362280.3 0 98358.9 0 153052.6 232685.7 241542.8 0 0 3662554.2 189496.1 0 271735.8 918809.7 137861.1 0 167284.8 0 1188615 0 111928.9 355770.6 261773.2 134080.5 183623.9 302234.5 0 300710.7 0 0 0 0 727.2621_24.2 C01221;C04191;C04382;C08357 Dihydrostreptomycin 6-phosphate;Dihydrostreptomycin 3-phosphate;Dihydrostreptomycin 3alpha-phosphate;Estradiol-17beta 3-sulfate M+ACN+Na;M+ACN+Na;M+ACN+Na;2M+Na Multiple NA;NA;NA;InChIKey=QZIGLSSUDXBTLJ-QGPAGSFOSA-N 727.2621 24.2 4;4;4;4 727.5461_30.9 13150681.3 22010563.5 18185364.1 18791897.6 17815692 20714716.7 13198240.7 3680743.2 17949478.9 22755771.2 0 11241517.6 9391055.6 18235764.6 14601767.8 11113706.1 7273160.3 17979362.3 0 17286704.9 11680874.5 26555771.9 23071543.4 5893645.7 10257644.2 8428281.5 23951321.2 5695474.5 23077508.9 17265574.7 8353400.6 20427661.6 26656435.9 14628482.7 16211283.3 0 0 16454387.4 19716448.5 9699270.2 19871516 12977161.2 14309372.6 16190506.6 14584308.8 16358463.4 8252852.6 34249909.1 12369576.6 8879413.2 12923183.2 32458258.4 18563625.7 21074805.2 9716582.5 14256779.9 11552675 8312488.9 24542152.1 11807189.7 17584913.5 12490942.3 24369224.8 10104830.2 11124373.9 31884829.5 20468951.6 17414047.6 19284440 10915220.2 8850059.3 12001546.8 11155991.9 13171495 21360031.2 14931009.3 9194659.2 18556449.4 8666683.2 25083093.7 20045854.9 23539960.5 7225391.7 19476400 17228058.6 12840239.5 12492592.3 6421674.3 19668050.2 14699685.3 27720205.5 10217598.5 14402017.2 27512860.9 17317568 10042136.1 11784905.7 11048649.3 14448794.2 16308707.8 16594505.5 5316206.8 16409323.6 11814055.7 10488111 10271390.1 21921904.9 4465413.6 22600156.7 17708544 17745702 14259741.9 9782034.8 10485733.5 17900528.3 12109240.9 9331419 20626777.5 8512875.7 11344218.4 16844231.1 10321498.5 21553117.3 20691998.4 15029668.6 6234198.1 0 21245776.4 19353156.5 12603012.6 17874862.9 14050796.4 22040068.3 13298619.4 19528257.2 19461077.3 24063940.9 0 11491970.5 18926180.4 17668424.2 11166473.8 7598628.7 11556547.2 31488119.1 13763667.7 29254369.8 28808564.8 20573436.9 31751983.4 19646602.5 5423491 0 7271566 0 21317998.2 8746656.5 13485965.3 17595652.3 14219470.8 16315904.2 13567231.7 8613240 15096842.1 7939839.7 27017894.6 21568720.6 16080743.3 18411660.9 17292571.8 19893280.7 10223709.1 9585603 18773096.7 10834338.2 16768935.7 9699160.4 11409059.3 13324013 10529499.4 17204166.9 19270884.5 12528127.6 24726129.9 7296273.4 11475491.3 13156444.2 11780364.9 15587450.7 13781339.4 9325256.7 22950507.1 12748268.9 8855189.4 11141616 12669274.3 33159371.3 27850130.5 16137802.1 20147842.6 16639410.9 17425553.5 8727423 22583725.7 18683900.5 8004973.2 20933557.2 10277082.9 16703496.9 0 8070167.1 14492563 27938337.7 19907898.2 10399508.6 5714640.8 16482744.4 9401678.5 7888375.4 22093423.2 25302517.3 15978982.9 13241151.8 8892138.7 20738677.4 10721537.7 29669658.8 13499697.6 14110414.6 18571607.2 16768831.8 14238409.5 13565103.3 8089951.2 0 9379572.3 8431358 24581626.6 0 20098853.6 17537266.9 30622273.8 10834771.1 12176556 15784498 13181604.8 14762138.5 727.5461_30.9 C14879 17-Methyl-3-(24-cyclopentadien-1-ylidene)-5alpha-androstane-17beta-ol 2M+Na Unique NA 727.5461 30.9 4 727.5731_37.6 10519450.7 0 0 0 0 0 8460372.4 3744013.6 0 0 15019438.6 6608022.6 6065611.2 0 0 7384084.4 8296678.8 13343404.4 11406333.9 8396430.7 8716823.5 0 8806647.9 8653065.4 8388494.9 9465782.8 0 9083758 7244954.5 18052649.9 8084577.3 0 0 9206925.7 8874168.2 18445790.1 13177081.6 0 0 6184120.5 0 11813347.2 14143246.4 12932642.3 0 13361793.6 10174996.2 0 0 10653539.7 10792466.5 0 8220217.2 10635341.7 9015322.5 6904504 10360778 8807496.1 10424191.6 7710431.4 13685577.6 7444629 18796077.3 7981143.7 8806911.5 0 8880352.9 12108945.3 14125862.2 12519833.3 15897933.1 8802275.4 7935691.7 10842185.2 9196540 7944188.7 7696949.7 7959322.1 5361894.1 12328446.2 17076791.9 11357233.6 10328415.6 6993235 10172834.7 8689049.3 8420006.1 12515845.7 9273924.2 13669732.2 12953184.5 9006098 11891752.5 20505915.8 7065415.3 6265989.7 8421269.8 7911049.5 6006495.5 10913541 7917274.9 10294135.4 15022755.1 14805668.3 13297486.7 13675313.9 10415986.2 7024135.4 0 13150335.7 10171747 9605354.9 8258586.4 12368813 13568753.9 8393154.7 19351687.5 0 7719169.1 11697722.1 0 8601943.1 8508848.1 0 17454438.3 6475953.3 3683440.2 10339394.4 9994571 9919681.9 9099061 8409871.5 11756996.2 8409674.5 5379845.8 0 6887553.4 2728189.4 10776912.3 10403274.3 11001047.6 8468735.5 9930524.4 10481037.1 9552336.4 8363809.3 11193484 10964388.7 13958203 0 9267015.5 11823636.8 7478477.9 11949748.9 13526800.4 0 8108006.9 0 9279167.2 7196344.3 0 11720508 11181435.7 12287992.3 16283007.9 14209002.9 9971314.1 10348060.9 20609244.2 10012755.5 15220608.8 7965588.5 6984272.9 9730004.6 0 6432646.2 9621697.4 10687057.1 11682803.5 11863012.1 9081725 7899983 0 10618276.2 10477086.9 6232282 10496147.9 4053339.3 5573649.9 8081742.8 7556623 0 0 5330981.4 5725755.8 9483472.5 11603372.1 11701625.1 10964046.7 0 0 7712234 11420339.5 5691555.4 12176332.6 10876678.7 10752404.5 11168055.5 14846265.9 18175890.5 7590630.3 6858147.2 9601854.1 7203620.2 13245646.8 9646172.5 10247506.4 12184351.2 5267738.4 9734097.9 12551933.6 10180093.5 8542758.9 5942759.7 9839773.1 11733959.9 0 9714028.1 0 0 0 8752070.5 6081519.5 7472838.9 0 12759663.1 5804600.6 13316907 19278337.3 14430589.1 11456218.3 8829523.6 9681362.6 0 0 0 9690424.8 727.5731_37.6 C17569 Ubiquinone-8;Coenzyme Q8 M+H Unique NA 727.5731 37.6 3 727.8258_65.3 510751.1 3249937.3 12384455.2 2818216.5 6707731.3 5651579.9 0 8653556.6 382347.5 3501648.5 5641964.8 13739790.6 0 5720377.8 3724985.2 0 0 12295780 4286674.2 0 4128054.4 0 1822733.2 3153650.5 5581763.1 7226371.5 5546706.1 3615373.9 9299193.9 9267777.8 1110230 0 160044.3 839278.7 8505908.8 6447925.5 4733032.7 5246105 3078236.6 28238 630386.1 21384364 0 3669312.2 4511996.4 8413942.7 2490561.5 1061248.1 615265 4812891.5 0 8518848.7 3548351.1 5699674.3 141304.5 4663467.1 1199956.1 267513.9 2794961.5 3786054.5 0 7520127.9 6785705.8 4459594.3 8849822.7 5110.9 0 1228425.5 2154021 212675.5 198175.9 3013795.8 18981091.9 3354208 4054009.7 11793282 169668.2 0 8566457.1 6773432.9 6819801.8 0 2573851 0 4888409 13910664.1 192077.1 6146208.2 5997214.2 4796643.2 1576469.1 1282524.8 6903346.8 3604995.1 4766107.5 2025167.9 534946.8 2441269 58346.3 15756160.4 0 0 5642528.5 1610721.1 3343150.5 1163081.8 1322285.6 1194854 1193763.3 1029552 6937594.9 5865283 5403882.8 17341665.4 4615569.7 2281114.8 2238003.4 1148917.7 16177169 6057509.4 4813368.1 3407011.3 3701358.9 0 2354575.5 13244998.4 1333987 2360263.6 3219791.8 18641954.9 1161643.1 1400929.3 1023255.2 2307663.8 2106797.4 1921557.1 1651782.3 0 1152739.3 1087820.1 7304045.6 5872276 5204842.3 1108978.5 1191190.9 984903.4 4786854.3 0 0 495328.5 0 2189567.6 9423634.3 1704331.1 4693501.5 8348361.5 1105192.3 4703638.5 25802012.6 4145074.1 5035889.6 2947062.4 1014535.2 3319790.5 3985308.8 1050969.4 7118760.9 0 6369509.5 3790760.8 4506448.7 1005098.9 2737207.5 457368.9 2608367.1 934721.4 4258035.2 0 1735297.4 2291398.8 8467251.5 0 0 1928095.3 3881570.8 3713149.6 743098.6 964256.9 1383542.7 1208725.5 6601100.2 4836797.6 11793569.9 2010638.7 2658024 0 7966358.6 0 0 9271254.4 3927739.9 0 9496426.3 3230511.3 3297999.1 0 622975.4 1613628.3 3453603.5 1659009.9 4259171.3 3903742.6 1571372.1 4546964.5 3355928.1 10507478.8 3001370.3 0 2685474.4 5393979.7 3820151.2 3688579.8 1117461.8 3795400.8 27165818.4 4634369.2 1266869.2 1639046.3 1787464.4 10083775.2 3822262.4 811851.1 2195288.6 12817571.3 0 2455195.8 2203080.8 3309737.9 1510790.9 0 0 4751937.4 2659804.5 3853635.4 6416804.7 2529342.9 6292916.9 727.8258_65.3 - - - - - 727.8258 65.3 4 727.9251_65 0 0 15159483.6 0 0 5636361.2 2908602.1 11402336.3 3631673 5523426 3742616.9 2762324.7 2600585.4 2742611 3853491.3 4450279.1 6729037.6 3135164.4 5327261.1 4453704.2 3370218.4 4575028.3 3153885.5 4662565.3 2861965.6 35768927.2 0 0 5894740.2 2248588.4 3344989.6 3438731.2 4532265.3 4062508.7 1630195.3 2900649.5 0 3181609.2 2439619.1 2842231.9 6451608.8 4687512.1 6164466.4 0 0 0 7948086.2 0 9226919.5 0 0 0 0 0 0 0 21600208.7 2856065.1 1358201.6 3287872.7 2110918.3 2812224.9 2671416.9 2758668.7 5253992.7 5050483.2 0 2361162.7 1846150.3 1651411.6 0 8332606.9 2354823.4 3099980.2 0 0 0 0 0 2680360.6 8094904.5 2207798.1 3830532.9 0 3109748.5 0 2585985 6467012.8 3890530.9 4883365.7 3631775.6 2700260.5 29630254 2017637.2 5885384.7 2849212.2 8023833 6156487.4 0 0 0 30617589.1 0 12030556 3443529.6 0 2210572.4 3039762.2 0 4465645.6 7659260.5 2536155.8 27221668.3 2448412.1 2805258.3 3408443.4 2810751.7 3274728.6 2853074.3 4977632 2751863 2524395.8 3691679.8 0 2532021.5 14742371.3 2674486.7 2669188.8 0 2627143.2 3143136.3 3926025.4 2883341.6 2411689.3 4521029.4 4094893.2 0 2858204.7 5702927.5 1793330.7 2477877.5 3373305.7 2575108.8 3594476.3 2330285.1 2899280.4 0 0 0 0 0 18173084.3 21305320.6 0 1565844.7 1503365.3 3191250 0 0 1859051.8 2340801.7 0 2896389.8 2515875.4 2179839.9 0 14028954.5 2832732.9 2019734.6 1990205.7 2114262 1899002.4 2205329.7 8648882.6 0 0 0 0 7180745.7 4128115.6 0 6295474.8 2375717.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24092490.3 9589925 0 0 0 0 0 0 1793027.6 13224413.4 0 0 0 10307278.5 0 8629834.9 0 0 3721252.6 0 0 0 0 0 0 6877043.2 22523710.3 13750707.2 0 0 0 0 0 0 0 1906755.3 1597329 21178741.5 2626869.8 0 8086673.2 0 2401627.2 0 0 0 0 0 0 727.9251_65 - - - - - 727.9251 65 4 727.9326_111 0 0 0 0 525940.7 125094 72131.9 3645.1 73035.5 71356.5 37246.9 18298.4 77788.1 84568.2 46935.7 168745.3 103628.1 86154.7 35230.9 28278.1 47476.6 52650.4 131786.4 65717.1 119395.2 0 0 0 16326.3 84803.2 77073.5 106846.1 89250.5 47196.5 128275.7 148249.8 92897.1 120698.2 81276.4 225263.5 176375.1 175461.1 181521.6 40090.6 19940.5 9807.6 18579.4 39411.9 903712 0 0 0 0 0 758589.2 85241.9 8913.3 5360.1 84181 35005.4 21926 35025.3 17812.8 49836.5 14230.2 8935.4 68285.9 30399.1 20895.6 131279.4 451660.1 153178.4 38964.9 42838.5 85656.1 0 178653 0 53842.9 7077.3 154628.6 0 0 26334.8 95837.9 380961.2 195818.3 50690.4 70510 234887.8 77408.1 101572.4 104246.9 187724.4 40217.9 48845 15681.1 0 0 0 0 0 0 104379.3 425575.8 293638.5 0 21420.7 278837.7 0 54062.4 0 809431.7 9131.8 70817.2 43271.7 41614.7 76413.4 23396.1 163400.2 50092.3 0 151448.5 0 44360.2 32070.9 0 61417.4 94704.5 18490.4 109260.3 58775.7 71529.7 27350.2 135191.4 162095.2 86333.7 0 214225.7 85822.6 49960.9 109678.5 83648.2 155516 88705.8 34493.3 0 0 0 0 0 141569.9 202349.4 238143.3 173221.6 170696.3 152797.9 55003.7 97768.3 133945.7 86828.9 126980.1 161628.2 112151 152492.6 0 92097.5 82044 72153.6 107934.1 70477.7 84472.5 76092.4 0 142649.7 128067.9 64679.1 52634 83610.4 62271.4 34151.4 34283.3 111557.2 132218.1 57558 164998.7 79032 84009.2 1136791.5 112975.8 80964.6 69029.1 0 161174.4 110199.7 58474.5 0 0 0 0 0 0 51435.3 211890.3 0 0 39355 0 411726.5 0 0 56941.4 0 0 0 0 0 0 70472.5 0 0 466097.6 0 0 0 0 0 0 83397.2 295987.4 37969.1 0 0 0 0 214209.1 45559.4 0 199601.5 264823.5 115740.1 318456.3 252486.5 0 0 0 0 727.9326_111 - - - - - 727.9326 111 4 728.4783_56 5424676.8 0 3349472.7 2198267.2 4656133 5664848.2 8414140.7 5237242.8 10407465.2 6911801.1 6830635 6699381.6 5737730.6 8230727.1 7480821.9 8155594.4 8116157 9746329.3 8970596 10976461.4 7101267.3 7856830.9 7356148.1 5851064 12152237 4486981.6 3786532.8 6460502.2 7853175.6 4427563.3 7312443.3 10934896.6 9435426.8 9992382.9 9204493.1 5125598.3 8302890.6 9189416.5 6382035 6437072.9 8969754.1 5507085.8 6570910.8 7113685.1 8195538.2 7182032.8 6821779.6 3009064.9 7003718.9 4221903.8 0 5797380.8 6311777.3 4965944.6 8104895.6 7701958.1 5490625 6129044 5462132.2 7590504.9 8778233.1 8753623.5 7390272.8 6944200.9 6105313.5 12608194.9 7711126.3 6053804.7 8624026.6 6849603.3 7576019 6708607.1 6346114.2 6139708.3 5865233.8 5678208.8 9115768.2 7489708.2 6616908.9 11948769.5 7956920.5 8640252.8 10602949.3 5317120.4 6537676.5 5625869.4 4976009.1 6335064 7204812.2 5923393.5 18631623.1 5495678.5 5590945.6 6478235 6379356.6 6648980.5 7443971.4 6087645 6804051.6 6152923.8 1464162.4 5121078.3 0 9489273.5 6806232 6028343.2 4941519.5 8037690.1 9490798.3 9696079.7 6297413.8 10795022.7 7412428.9 5213459.3 8332244.4 5162218.1 9164220.1 7247561.3 8820012.6 7266318.9 5563053.8 5370817.4 8256126 4189445.8 7398702.1 7540662.4 4220094.8 3515975.8 6975564.4 8426485.8 8375698.1 5042558.6 9173010.3 9268552.2 7485452.2 7142699.3 5685687.4 3424142.4 8548041.5 9277072.7 9754539.2 7317187.5 6373404.3 9348620.7 7855674 9112152.7 12886698.2 5997291.5 0 4263488.4 14440074.9 3581653.8 9332909.2 4928890.2 6985112.8 8855600.9 7940739.4 7193580.2 6955385.6 8434181.8 6833466.3 11802165.2 6695608.8 8538651.5 8284675.4 12038916 9373156.1 5008082 7119268.2 5988320.2 8691478.1 8739923.1 6496643.8 4357642.9 4057762.1 5751588.9 7968800.5 7990432.1 4791124.4 8950809.6 9009748.5 9260000.1 8484607.3 7446626.4 8258541.1 8660722.1 8180780 4967215.4 4765905.4 0 6015151.2 5814557.4 4028398.2 7367127.9 5353559.4 5673742.5 6850108.8 5422067.2 4437873.4 4721138.2 6033538.1 5583688.5 6531377.2 9597460.2 7463357.8 7734950.5 7629078.4 6265211.2 8276893.7 6918277.9 7182331.7 8762388.1 7670078.8 12208633.7 6995977.1 5650945.6 5971678 9134276.5 6337222.8 7951452.9 8671969.2 5953581.6 4028226.8 6446752.8 0 6563909.1 9721129.9 0 5463744 8764131.9 8321810.9 4061413.4 7810434.3 7694779.5 3666251 7032918.7 3222591.6 8981382.2 9187872.7 7651670.2 6343385.4 15860053.6 4842267 0 0 0 6475543.9 728.4783_56 C11056 Spinosyn D;Spinosad factor D M+H-H2O Unique NA 728.4783 56 4 728.5221_53.9 0 0 0 9357556.2 0 0 2285816.3 2121235.8 0 2454623.8 2505239.2 1241288 2367628 0 0 0 0 749456.7 0 0 4841822.1 3131270 3413630.2 2198280.8 15395614.4 1047346.4 3402859.7 0 8591830.9 3249227.8 1567777 4725430.5 2756137.6 0 8387415.1 6394278.6 1959287.8 8489869.4 0 2153043 2407432.4 0 3253398.6 0 0 0 2577646.9 0 0 0 0 0 1251976.9 3568889 0 0 2637649.2 1842159.8 0 0 10142791.9 0 6503092.3 1269627.8 0 4245070.4 0 0 0 10027191.1 0 6840749 2453997.7 2423210.2 4148293.1 3521539.5 0 3079933.4 0 8825258.8 2302002 0 1494763.8 4862313 2853896.7 1709985 1841811.8 2325355.8 1615407.4 2383181.2 0 2739529.7 9671886.9 4284863.3 0 2411862.2 9843815.2 0 1611277.7 0 2001562.4 0 0 9612592.2 0 3359420.8 0 4288617.7 4483706.2 0 3493004.9 0 0 2961859.1 2607952.2 2424275 1661665.7 0 0 2216841.9 1707030.1 3607640.2 0 0 3633269.2 0 0 0 2105891.6 1563548.8 0 2256651.5 0 0 5993408.4 2221448.8 8951553.6 0 931523.7 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262716.8 2180508.6 673454.4 376884 197267.5 3258900.9 454537.1 0 0 2226935.9 0 0 0 0 0 0 562249.4 289345.1 0 2136508.3 692020.3 8778806.8 5893435.3 765184 502539 519250.6 5124942.8 3163823.2 0 4110545.1 6489771.4 583673.9 4178592.9 0 483956.1 0 0 0 718620.5 2882461.3 407683.1 483803.6 0 6444210.3 343325.5 360954.2 314932.8 3951545.6 0 387478.9 329321.3 2178474.4 324350.7 333006.4 344195.1 0 252635.1 0 0 0 344588.2 731.3022_102.5 C20165 DSLET;2-Ser-thr-leu-enkephalin;Enkephalin Ser(2) Leu(5) Thr(6)-;D-Ser2Leu5Enkephalin-Thr6 M+2Na-H Unique NA 731.3022 102.5 4 731.3302_42.1 0 0 0 0 863806.2 0 0 2220897.3 0 0 0 0 1907553 4146780 0 1810469.4 2264084.1 5813555.5 0 0 0 0 0 3196933.1 0 0 0 0 0 0 2368252.4 0 0 1220672.7 0 0 0 4471513.1 2385754 1686699.4 0 0 0 0 0 0 1438049.8 1176454.1 0 0 0 0 0 0 0 0 0 0 2070118.3 0 0 1700626.2 0 0 0 0 0 0 1471389.5 0 1648261.8 2083801 0 0 0 0 2465555.8 0 0 357534.8 0 0 0 3840600.9 0 0 0 2319244.6 0 390213 0 0 0 0 3135257.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 8105750.4 14803743.3 15356083.5 14187424.4 15223383.5 0 13822740.9 13996181.9 10955155.1 20228577.1 15047235 15211819.1 7860664.3 8013750.3 0 26972292.2 14130398.5 18512459 13238846 13274546.1 14165685.3 16365715 17714694.4 10630530.9 12435254.5 11687205.3 14784356 21954890.9 13993424 12930203.5 15883184.8 18579187.7 15675350.1 11758048.9 11799988.9 12059339.1 0 19134633.5 13648832.7 12416040.9 14131900.7 0 17991962.5 10369942.2 9412819.2 0 10252772.3 6839836.8 9559208.9 731.6066_37.8 NA Plastoquinone-9;Plastoquinone A M+H-H2O Unique NA 731.6066 37.8 4 731.842_65.5 9330514.7 4419730.6 5641642.3 5200983.1 4000755 6486137.4 5849269.6 5789321.7 6649174.3 6559415.7 6634602.8 6814754.5 6046551.7 6472188.1 6665426.3 6167565.5 5554476.6 6315168 8287752.9 6186490.5 7117000.2 6258619 5299161.8 6210595 6979534.2 5875107.9 5779460.7 5635489.5 6847028 6669302.3 6627899.6 5121942.8 8248574.2 6526982.5 6987202.5 5987723 7201925 6801334.1 5359926.6 6149242.2 7051496.7 6086381.1 5913942.7 4435167.7 5085533.6 5600605.3 5730373.4 4599411.2 5258596.5 5978767.6 3456355.2 3268305.8 4604752.2 4933178.2 7531652.6 6500455.3 6341184.5 7575702.5 5818028.5 5287596.5 6117745.3 5735856.5 6679881 6126877.5 5538743 7604570.2 4791933.3 5867103.4 7502544.5 6851721.9 7136035.3 6483828.1 6979969.2 7309990.1 4986080.3 5141952.9 6859702.8 6314651 5920685.7 6955348.6 5790244.2 6369624.1 7022151.7 6050672.5 6177215.2 5221035.2 6978411.6 6820208.9 6070538.3 6018712.2 6000956.9 5853673.8 6348168.5 6162165.7 7157483.9 5683266.4 6701804.3 4924196.7 4709652.9 3432406.7 4128206.8 5398589 4854264.1 6770306.6 6093510.9 5803156.1 6989132.5 7114591.1 6281417.7 6922564.2 6316556.9 5928001 6763651.1 5677040.6 5730266.3 6467384 7926525.9 6973135.1 6375104.2 7042150.4 5332353.2 7333833.4 6309043 5339318.4 7646955.2 6585711.8 5064423.7 6529059.7 6261994.6 6072392.8 6073979.7 7017133.7 6426613.4 7481245.1 6650523.1 6181347 6256851.1 1761076.1 6465360 5678954 5607283.9 7273223.7 4998192.2 5631239.6 6667237.3 6170258.8 5147297.6 4822350.1 4374175.5 4481709.8 5286677.1 5361571.4 5221843.7 6705898.8 5386637.8 6621393.5 6006549.5 5722619.2 5694588.7 5984062.5 5949904.7 5760011.8 6264561 7217214.6 6886575.7 7578872.9 6420745.3 6614106 6965653.3 6002179.6 6217640.2 6692834.7 6529945 5629013.5 5616735.2 5709375.2 6171103.1 6264721.2 6550618.5 5826544.2 6576797.2 6896226.8 6101336.6 5136853.6 5364459.1 5641818.4 5635987.4 6344412.7 5938757.3 5870281.8 5903321.5 5470546.8 5526444.5 5772226.3 5937997.6 5967236.8 5620535.8 12362820.4 4686806.7 4390653.2 5243658.9 4965608 6441764.3 5996839.7 6075565.4 6316466.8 5947708 5975800.5 6097576.2 6768550.4 6552975.2 6205445.5 6190602.7 5903178.8 6498882.5 5820698 6368493.6 6346590 6329844.2 6751322.7 6407694.4 5981932.8 5102552.4 5240898.5 9981714.2 6061974.2 6328762.7 5773036.6 5778212.8 6560742.2 10320923.5 5899265.6 6850160.3 6388500.7 3472367 6572443.7 6624146.1 5843760.1 7291395 6084725.2 6416838.2 6046644.1 6053085 5265181.1 5606800.5 4405923.6 5653566.2 731.842_65.5 C13429 Meglumine sodium amidotrizoate;Urovision M+H+NH4 Unique NA 731.842 65.5 4 731.9987_53.1 3401976.9 2057273.9 4397906.1 3005923.9 7197679.4 3089167.6 5524054.7 9377973.2 6436839.5 4748215.6 11365314.7 5212749.9 5425694.8 4323025.5 5814814 5087430.9 3708099.1 3898639.4 7114941.9 6155382.8 7415642.5 5524046.9 7818959.1 7319135.9 6465996.4 6357661.1 5887332.9 4949068.1 3512632.7 2819000 7243042.9 4498861.6 7074075.5 9072211.2 1193115.4 7296129.4 5837720.5 6511836.3 6552732.5 8073314.9 6223425.2 4630723.8 10042087.4 7653155.8 7035029.7 6361352.7 5386235 7405566.5 7117173.1 14421163.1 21117611.5 0 9444245.3 1657537.5 6347966.8 5310308.1 6162371.1 6847572.2 3970092.3 4832731.2 3870422.7 5068005.2 6394918.1 4901748.2 3312179.2 2735585.6 4637057.1 5311271.4 7303390.9 3095051.9 5359838.9 5967496.1 5950098.4 4560074.4 13144959.4 5142379.2 15162194.7 5453694.9 6277656.9 3724270.3 4524870.1 3363564.4 0 5779500 6195452.1 4885146.9 5314658.2 6497925.1 5268354.8 5898034.8 7795810.9 5365985.2 6509172.6 3487970.5 4856811.2 4849959.9 6779991.1 10388429.8 21591829.8 14475646.4 5851368.9 8756144.1 13299744.7 8703985.2 4786500.4 6328320.2 4738443.8 4870315.8 4915898.8 8050764.2 5573141.3 16319435 5437038.9 5303652 3636065.1 5284093.2 5249494.2 7229597.2 6911730.3 5674694.7 4636719 4509969.1 6159697.9 24350640.6 4329175.4 5230582.3 0 4984089.4 5795198.5 5335781.3 5310517.6 5648323.5 5330448.8 4672188.6 6625701.3 5738073.1 8166542 1361477.6 5583083.7 5398194.2 4486609.3 4999286.6 5073468 5367942.4 4788685 4630618.9 8884839.6 0 0 22556022.5 19351970.8 9106547.8 4785260.2 5045784 4781308.7 4502201.3 5166570.3 5185437.1 5645912.1 3575454.6 5436482.7 5825803.5 5592707.8 6102570 5107533.2 4933674.8 7595578.3 4959058.3 7058628.1 6132644.4 5647697.3 5368196.1 5474832.9 3282767.3 7576834.2 5586745.1 4832572.9 6347661.1 11693785.8 3462531.9 4852802.6 4950907.3 9415673.8 4702767 5838493.9 5344472.9 6801873.3 5516485.7 7573540 6418388.8 5703111.4 5115613 5571607.8 4834466.5 4748625.7 5716152.6 0 0 7324273.1 8528700.4 9541999.2 12425103 5605972.4 4950450.1 2891708.9 4676073.5 3374092.6 8673370.7 8067530.9 9849472.1 5314527.4 8493108.5 9597497.7 8299561.3 0 7377281.2 3097319.2 5404909.6 7997819 0 4093940.9 3464807.5 9856234.1 10234770.2 2678350.8 15452959.9 7583074.2 4901576.3 10819069.9 11513450.1 7566104.8 8771607.6 7358397.1 3843674 0 4084232.2 4266990.9 6099782.1 10188094.5 5170195.7 3501706.4 6699888.6 3761244 18066817.6 7217577.8 10623292.7 6237792.3 731.9987_53.1 - - - - - 731.9987 53.1 4 732.3432_65.5 3205882.5 5488290.4 5104160.5 4023895.2 2602126 6681619.6 2343288.6 3540388.3 6390713.8 2443044.5 3566075.4 4214889.1 10328892.3 3624029.7 3896481.6 3619479.5 3809922.5 5603482.9 2652734.4 3980903.5 4019131.6 3727392.7 3545117.8 4154738.7 4750995 3950706.4 4019227.7 4479777 3492681.1 3483190 2830826.5 6009365.4 2603388.9 3485589.6 4496741.1 4517461.7 3193059.9 2871387.7 3704267.4 3741538.4 6171411.2 2741984.2 2799627.8 3220945.2 2115835.5 2817992.1 3134507.6 3516033 3745719 5141045.9 3076736.7 4653473.7 4078515 5036726.7 5502149.5 3725309.9 5507738.7 4191822.2 2532874.6 4332264.1 5390185.5 4993435.2 3043725.7 2047132 4770033.6 3161479.9 3291213.5 2112450.2 2592768 2534165.5 6705181.5 2194981 4115018.7 4251693 5761912.5 4917741 5232909.4 6187631.7 2376163.8 3712849 4450775.2 2793180.7 3659132.1 9153368.1 3708667 2820152.1 4559418.5 3324536 2777526.1 3195727.4 3146606.3 2858715.6 1967120.2 5269861.7 2244911.5 3016747.2 3560767.6 4444390.1 4169367.8 4717482.8 4341345.1 2923388.5 4010592.3 6430283.8 3822280.9 5302791.8 2422374.7 4286182.2 3347652.8 4766699.7 5220863.7 2598707.9 5523651 4650850 5750850.2 5079702.9 4194790.7 2351535.6 3862093 4001939 4909448.5 4712934.1 4354808 4829430.3 4119009.4 5025738.3 2873503.1 1966964.2 4134620.4 2108020.6 5912271.1 2953669 2572710.8 2411598 6397918 2310518.6 2371511.9 1451283.6 2518327.8 3202926.2 2533042.7 6094727.2 1810872.9 3039351.7 4230041.2 2244709.7 5298408.5 4772481.1 5730108.9 3794964.1 4207321.2 3496683.2 3680201.7 5079290.7 2168743 2806443.9 3678397.7 3638790.7 3127289.8 2100043.1 3657012.9 3155133.4 4391722 2513290.8 3222265.7 3341753.3 3232497.8 2522424.6 4105458.9 3518811.9 4929713.7 5748554.9 5237060.1 3445727.5 3103153.9 7069441.5 4075278.6 4291645.1 3047825.7 5494183.6 6695986.1 5438374 4789119.9 0 2961131.5 2230016.6 2083251.2 2980390.4 6674017.6 3845559.9 3435853.1 2501910.5 2315257.8 2851467.8 5793311.5 2737392.1 6651514.9 6862085.9 0 3974379.3 3461596.3 3783311 2512786.6 2847773.8 4147845.6 3461576.1 4787436.1 3727500.9 4288125.4 9868884.8 3228838 2784769.8 4145129.5 3660817.5 3693665.7 2682171.1 2546113.1 4897076.4 5968964.6 3586939.4 3435276.1 4234946.2 4085399.9 3072717.4 4633658.8 5535366.1 3756687.3 4369313 3184403.1 4637033.4 3171929.1 3558963.7 3582618.6 4380179.3 0 2951080.8 3556369 4624581.7 4829668.6 4833270.2 4387366.1 3748449.6 2515580.9 3589013.1 3176955.3 9389694.6 2452192.3 732.3432_65.5 C08515;C08673;C08696;C09325 Albomaculine;14-Deacetylnudicauline;Lycaconitine;Aknadicine 2M+ACN+H;M+ACN+Na;M+ACN+Na;2M+ACN+H Multiple NA;NA;NA;NA 732.3432 65.5 4;4;4;4 732.5153_55.7 0 0 14510281.4 12524856.8 19669862 16240573 16978208.2 0 16812580 15526916.2 17941480.8 21125845.9 21378067.4 21339580.2 23111694.5 22111311.5 0 15783833.7 0 15652383.7 23573547.6 23327398.9 20311460.8 23955296.5 0 0 0 12515517.3 25248989.7 26026647.1 18934822.4 23149894.1 0 21565492.4 24595601.1 0 17969124.3 0 22233480.6 22904726.5 21096735.8 20679101.6 13421499.6 20316661.1 20800621.5 17032150 12712087.8 0 10419592.6 14179933.2 13543252.6 13785949.3 14470861.8 13973886.9 16341240.4 23330573.5 21204794.4 21508372.6 0 0 19993936.7 16521120.6 24492984.1 21447761.9 20395785.4 0 22384696.5 18562261.4 10092157.6 24773657.3 21361727 21786152.4 18061832.2 23897002.3 14891922.9 13532400.7 0 20014641.2 22282218.8 23684339.8 0 18428128.1 23370180.8 16476686.9 10878016.1 17206965.7 19348546.1 18146141.5 21927372.1 19599246.4 23669162 30063617.2 18073713.2 17264639.3 0 20826453.5 21113999.4 0 11815374.9 0 11444354.5 16100535.6 13080017.9 21507652.6 0 22065923.8 29792356.5 18898895.2 18839247.5 0 21106952 0 24073716.5 21918946.4 0 20620796.4 22790135.8 16856948.4 17896964.3 18030687.1 16382534.7 23874512 21575339.4 11304306.5 0 21985549.5 16680284.4 21127193 13393616.2 0 18783324.1 13648402.8 14309889.7 23020826.3 16346355.1 18714965.6 0 0 17521232.8 18582578 0 18008498.7 21346174.6 20092632.1 26035438.3 28125412.8 0 15932075.3 18028627.9 12641938 18253433.1 8020561 17059606.6 22950836.3 0 18877450.8 20946478.4 13359304.2 17475940.7 0 20734006.6 21119857.4 15096959.2 16168616.7 16966385.7 12880396.1 26903281.3 18137093.5 0 23615544 21349768.5 19761971.9 22774010.6 0 9743701.2 18721391.8 24581223 24793105.8 23825612.4 20348252.9 19803686.5 21987625.2 21945631.1 21756091 0 17709593.8 19541441.1 16676014 18118567.8 14133335.8 16728892.6 22631130.6 21345600 21051941.1 22286465.3 19024447.3 0 0 13082852.7 10922135.4 10447091.6 12347182 22165404.5 25055855 23291604.3 24674261.4 14365873.6 21847133 22549946.1 19976644.7 22537040.4 19508625.3 17128900.2 24999067.4 22666403.1 23554376 23499009.4 23909905.8 21015580.9 18557582.8 19543136.7 23370752 0 12775413.4 22297757.5 21847097.1 14984308 22719878.7 16261432.1 17858208.7 21533329.2 18132743.3 21200228.1 16675145.5 0 16362754.1 12170830.5 22460000.4 19399804 21782593.6 18186576.3 16150418.6 20615394.6 13712283.5 0 11767425.2 17769255.3 732.5153_55.7 C15940 (2S)-Deoxymyxol 2-alpha-L-fucoside M+NH4 Unique NA 732.5153 55.7 4 732.5525_37.2 93036301.8 104130210.2 92163524.5 87142784.7 164122053.4 59259730.9 59112798.5 132436594.9 60351563.9 94738928.4 89672599 61318669.3 106783161.4 96333188.9 103568471.4 96747765 129014832.5 166577069.5 91206460.7 82450291.3 70877480.4 58600539.4 72508144.7 75880734.3 112480353.5 101906247.4 95134895.7 64625529 58387822.4 115016716.3 121429326 187970566.3 68184342.8 52085659.1 133109989.3 75866070.3 79912342.5 93177831.8 77318003.2 113308038.6 53222263 70317979.4 126116390 85093091.7 57217900.1 64329993.9 103965353.5 102117136.8 77223250.2 81992181.3 109928854 129939661.2 92563132.3 118453937 100080125 143009989 78390449.9 74900412.5 77908849.9 63340282.3 103812540.7 89294286.1 156455140.1 72940743.5 97942200.7 104526053 69881589.9 86320115.1 75053339 117280470.9 94069937.8 99004233 59121888 51807987.8 93062328.9 75920547.5 96214086.1 48727345.9 160032524.8 63025607.1 69101896.3 59248642.3 91740616.2 158173253.1 59613017.5 56624087.6 73260389.6 60541186.9 75184595 84377292.1 120296406.4 57389002.2 83355973.5 73129419.6 144098950.6 151390887.9 109007410.4 87742457.5 86649438.7 124443175.6 116159021.8 88972074.3 106209616.5 74236442 99657112 72646740.3 114578547.4 69617566.2 144881222.7 116117874.1 133051118.4 116127720.2 100960391.4 60604190.7 90778947.9 64404497.2 61039126.6 106352110.6 70819991.5 44320871.1 101031648.4 95882136.5 91822376.6 79891963.6 113859233.1 113009771.2 73836133.8 98396925.3 83808977.8 115769542.5 61870673.3 65955617.2 86025473.2 130835962.1 58176464.3 71743367 109374857 15130726.4 47921679.2 132110526.2 70157369.1 60349253.5 104006851.3 76038742.3 107733112.9 143490495.5 150507572.7 112948120.8 134444044.7 136665858.2 99566374.5 85018356.6 119228309.7 68776569.8 113721842 68949248 101989895.4 140086119.8 132356709.6 119921084.2 90031633.1 84433808.6 169322552.3 72685792.6 56743697.4 122961000.8 62750496.3 96820822.5 73253267.3 118590694.4 89241780.4 34328974.9 78805026.9 111329388.6 87134071.1 44565987.8 158462278.1 106943018.7 48677709.8 94047781.6 68223512.7 54330933.9 95714871.2 52152574.5 106911280.8 79817492.2 93028376.1 35804421.2 50138195.3 96269931.3 80798989.6 82482861.4 118791922.6 108165608.5 86958065.2 102637611.7 115876042 103111124.9 106272804.5 103392106.1 100777104.4 105275128.4 83871141.6 133701252.4 69047193.3 78401644.1 121091876.9 71843909.5 75744571.1 67575543.2 48096602.3 52595024.3 95416465.2 169368472.6 129856387.1 82749830.4 74147841.7 68283991.2 89960350.3 66496791.2 89643499.6 95575192.6 103921010.9 87477569.8 102110643.4 141337705.6 67868418.2 130176178.7 94873089.2 52654422 63786568.6 51903569.6 79188265.1 104653765.2 67192333.4 85155099.6 58896345.6 148552198 83006304.1 85540956 93749108.9 188393035.2 73266027.9 86503441 92273121.9 94266431.5 134554944.5 732.5525_37.2 - - - - - 732.5525 37.2 4 732.6963_56.8 3092738.8 0 0 0 2336585 0 0 0 0 0 0 0 1481972.5 0 0 0 1240044.9 0 0 0 0 0 0 0 0 0 0 0 882384 0 0 0 0 0 0 0 0 0 0 1995550.4 1939174.9 0 0 1970941.9 1928416.8 0 2412705.6 2689656.6 0 0 0 0 0 0 0 1847860.2 1406007.4 1862977 1798503.7 0 2093428.9 0 1911376.8 0 0 3254358.4 1668759.1 4443472.5 1896837.8 1784119.6 0 0 1747594 2083974.6 0 0 995797.6 0 2049545.2 2285473.3 2686504.2 2639802 3604926.2 2051724.6 0 1515019.1 1782509.3 0 0 2393478.4 1137532.4 1983886.7 0 2137362.1 1098630.5 1677090.3 0 0 0 0 0 0 0 0 0 1782410.7 2349550.8 0 0 2341178.7 2168422.7 1868624 0 0 2431901.9 1956781 0 0 0 1682448.1 0 0 1047255 0 0 0 4379578.4 0 0 0 2630133.1 1512412.8 0 0 1424083.3 0 0 0 0 3068426.7 0 0 3261191.5 1859627.3 2087321.6 0 0 0 0 0 0 0 0 0 0 0 2574084.9 0 0 0 0 0 0 0 0 0 0 0 0 1170147.9 0 2556332.5 0 0 0 0 0 0 0 0 1801280.8 1661941.9 0 1462313.2 0 0 0 0 0 1590807.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2366574.9 0 0 0 1774652.1 1696969.5 0 0 0 1553402.7 0 1546371.8 1925653 0 0 0 0 1789567.5 0 0 0 1917978.1 0 0 1727844.1 0 0 0 0 0 0 3752438.1 0 1169246.6 0 0 0 0 732.6963_56.8 - - - - - 732.6963 56.8 4 732.8418_65.5 8754539.2 7663439.3 8864061 8420806.4 8395396.4 9729373.5 0 10338617.5 9484702.2 10655877.8 6631906.2 8624528 10782892.2 11370811.3 10220374.2 0 9270614.6 9380368.5 11510563.2 9804640.2 11292797.7 4939421.4 3092506.1 0 10817228.9 6706693.4 9092598.7 9734853.9 8269942 12931618 4940042.1 11887298.9 9977828.2 8450703.6 9385819.2 11350559.9 8753638.6 10568653.5 10145133.5 4045209.4 5118444 12335985.9 11414539.5 7479096.1 10641494.6 9197411.4 8435894.1 7179380.5 7461715.2 8168158.7 4478025.1 5401089.9 8082675.9 6446892.8 10693678.4 11863156.6 7418690 11820731.6 5151702.4 8341822.1 9057113.4 6928017.3 7256323.5 5345441.3 8384061.3 13297058.1 4846748.2 11713726 7631436.7 8397465.2 10611250.7 12030873.8 9472184 11856263.2 6566614.7 7960936.5 7641066.1 8188086.7 8348905.8 11518019 9645507.7 12995358 12094119.4 9948711.9 9333091.7 8046571.2 8181886.6 7248785.4 9910327.2 0 0 9413489.3 8984103.9 11069844.2 9575764.9 9503907.3 10077296.5 6938163.4 6710349.5 5426996.9 4909827.6 7597076 7362984.9 0 10177301.8 9378072.7 10626742.3 8977905.3 6986504.9 11046310.9 0 12529637.2 7297086 9764046.3 9704678.5 10084794.8 9651687.5 5632800.7 10736928 6597284.9 0 12327650.8 10526007.9 8969028.3 8897373 8957099.9 11600061.1 12071257.6 9478832 10722190.9 6065357.9 9128088.9 0 10381931 7090412.9 0 3274067.8 0 0 8791113.4 9098680.9 9601115.7 7966863.9 0 8442688.1 5589389.9 7725147.3 8881710 4449851.1 5989552.3 4465979.6 6290337.6 0 4528614.6 6284376.4 12718438 0 8912451.2 0 8537628 6207093.8 7391345.6 4687710.8 8253472 11022814.2 11293119.7 7874666 8270818.3 11197214.8 8833774 9184527.3 0 7501897.3 8177249.4 7808670.5 9575017.5 11222026.1 11665951.7 9609791.1 0 10045080.6 17625724.3 0 9161515.7 8684717.1 8581136.1 10427074.2 10598302.7 9623421.2 9864383.4 9031131.3 8733637.3 8515966.9 9350444.7 9213199.2 8241169 9238146.6 9721435.6 6672668.3 5444284.9 7283820.1 7424177.3 10051362.5 0 17094329.7 9510602.6 9063737.3 8274233.9 9414510.4 19162815.2 9543318.3 9661799.9 9830611.4 7932572.6 8868018.1 0 9717826.5 9301488.5 9434226.4 9797667.6 9160799.9 9433827 7670849.4 7557350.1 8785107.1 9386452.2 8194647.5 8699738.5 7906416.3 8371907 10229265.2 9873707.1 8485361 9413370 0 0 8545344.5 8274505.8 0 8021928.4 0 6434259.4 8639797.1 8054201.4 8182635.2 5993353.6 7803698 732.8418_65.5 C08889 Capsicoside A M+ACN+2H Unique NA 732.8418 65.5 4 732.8645_63.1 0 0 0 0 0 11163018.4 22864793.9 0 0 0 13246123.2 0 0 0 0 0 0 0 0 0 0 13641237.2 8328804.3 17561580.5 0 0 0 0 0 0 11931153.1 0 0 0 0 0 0 9317883.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20576822.5 0 0 0 13821323.4 0 9940403.8 13305878.4 0 14546992.5 14818015.3 0 0 0 11450216.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14654983.4 0 0 0 0 17041235.2 0 22105123.1 0 0 0 0 0 0 0 0 0 0 0 18706258.3 0 0 0 0 0 0 21042901.8 0 0 15842294.6 0 0 0 11255548.5 0 0 0 0 17884886.9 0 0 0 0 0 0 0 0 0 0 0 0 16826945.6 11159339 4190437.2 15423135.1 0 0 0 20326863.3 0 0 10227994.8 0 0 0 15764262.3 11769594.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11055265.9 0 7297971.3 15021674.5 0 0 0 0 0 0 0 17505387.3 0 0 0 19267768 22272180.1 0 18902548.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15528028.7 10047679.7 13781796.1 17452827.3 7219333 19839744.7 0 0 0 0 0 0 0 14176612.7 0 23399371.2 0 19338223.6 20073695.5 0 19730185.3 0 0 17588113.4 14238287.7 19353017.2 0 0 14600074.5 24672389.7 0 0 8899068.6 0 0 0 14755373.8 12266929.9 14779040.7 0 20398558.1 0 0 0 0 732.8645_63.1 - - - - - 732.8645 63.1 4 732.8879_59.1 0 0 0 3652252.2 6563216.4 0 0 20496286.1 10729574.4 9654839.3 4045104.1 0 0 12205436.1 9191170.9 10347111 9205331.4 15193922.5 7348439.9 0 10775205.7 4298653.4 4000847.2 0 0 0 0 0 0 0 0 0 5139210.4 0 0 4891900.2 4611265.5 4464952.8 18153480.5 7078335.2 5800318.9 0 0 7027495.9 14804618.2 19810706.8 27064273.5 14773912.5 0 0 8300514.1 0 0 0 0 0 0 0 0 20461667.7 0 0 7210574.5 0 0 0 0 0 0 0 11392822.8 0 0 4714825.7 0 0 12276210 0 7278689.8 0 0 11479590.3 0 0 0 0 0 0 8079405.9 8888265 15262925.9 0 0 0 11265547.7 0 0 3638973.7 25131656.8 0 0 0 0 0 15798134.9 5221977.5 5927930 13176734.6 10132426.7 0 0 12181623.1 14782760 0 0 0 3512206.7 16677180.6 0 16695912 11962892.5 0 11245496.5 0 15827291.8 4806743.2 0 4493081 4017096 5675302 2111546.1 3705513.9 0 0 7201606 17362149 0 0 0 4750606 4641461.2 5892273 0 10759890.4 14598451.7 0 0 0 0 0 7941987.9 13959449.6 13631371.5 4870429.1 0 2841184.4 10680170.3 16269306.7 9034927.1 7679349.1 8349062.5 13497431.1 10232887.5 11547758.5 3530702.7 0 10334778.7 6745699.6 0 10831669.2 6568669 0 1485636.7 0 0 6918183.5 0 8818926.7 2530251.4 0 0 0 0 0 0 16289178.3 0 12650240.4 0 18088419.7 28527364.7 0 0 0 0 0 0 0 0 0 0 0 0 14073444.1 0 0 8699500.5 0 0 0 0 9859919.8 0 0 0 0 0 0 0 0 0 0 0 2776577.9 0 0 0 0 5053728.6 0 16376290.3 0 5504543.4 6201832.9 0 9015223.8 12984169.5 0 0 5008634.7 0 17407529.8 0 0 0 0 0 732.8879_59.1 - - - - - 732.8879 59.1 4 732.8883_110.5 0 0 0 0 0 0 0 23948.8 0 0 29279.6 0 0 0 84314.6 0 116540.3 92102.5 114338.4 0 34299.9 0 171444 0 0 0 0 0 0 315518.5 0 0 200052.7 165937.7 0 87823.2 53696.9 100171.1 0 239169.7 186732.3 0 457571.7 0 72173.9 176242.3 174242.5 103923.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 65828.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 69678.4 0 0 0 0 0 0 0 0 0 447198 0 0 0 0 261815 116351.5 0 0 0 0 0 0 0 0 0 0 0 0 9076.1 241364.9 0 0 0 123685.1 0 0 0 108674.4 239062.7 0 161914.8 201861.1 0 0 0 40826.2 54617.5 0 46692.8 119588.1 66872.3 180506.7 70479.4 0 0 245247.4 0 0 0 0 108167.9 97475.6 0 0 123251.2 0 0 0 0 0 0 0 0 0 272870.7 0 160908 0 190761.6 0 189806.8 85517 225923 212745.9 0 395517 0 102642.6 0 0 370409.9 0 0 102845.6 0 0 146916 0 15002.6 0 0 0 0 0 0 0 245546.7 0 131800.5 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 78277.2 0 0 0 46275 280627.3 0 165680.5 74372.5 0 0 115023.9 0 119859.9 0 0 0 0 0 732.8883_110.5 - - - - - 732.8883 110.5 4 733.0372_59.8 0 0 570460.6 0 7462854.8 0 0 512827.5 0 2926969.4 0 5526410.8 579782.8 4362885.5 676439.4 7110924.1 0 0 0 0 0 0 0 0 5387370.5 0 0 0 855336.7 0 611332.1 0 0 482829.3 0 0 0 0 0 0 0 7041562.8 0 0 6815154.1 0 555001.7 0 0 585166.1 0 490188.6 1122565.6 975736.8 0 1108143.5 0 3489358.2 2076822.3 0 1694650.5 1389739 0 0 1602331.5 0 0 0 0 0 0 0 0 0 0 0 0 0 4085780.1 0 0 0 0 0 9631652.1 0 4931118.9 0 0 0 0 0 0 0 0 0 0 1414980 1100186.7 0 633874.1 1032572.3 0 0 0 0 0 0 0 1985468 0 0 0 0 1770609.6 646473.5 3719021.4 0 9394564.8 0 0 0 2763355.7 887936.9 0 0 0 5009803.9 7426251.9 0 0 0 0 8765465.3 11173537.6 0 3545017.1 0 0 0 665772 3084000.5 6085263.5 3012112.5 0 0 939930.2 722894 0 0 0 454293.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2331155.8 7265162.5 8981422.8 0 0 0 0 0 5926281.5 0 0 0 0 0 2215226.4 0 0 0 0 0 0 0 768301.9 0 0 0 1484712.6 1384994.4 1002573 0 0 0 0 0 0 0 0 0 0 0 3821431.6 0 0 1251255.5 10383910.9 0 0 0 857598.1 0 916263.9 0 0 4983742.2 448580.3 7812337 1174859.2 0 0 0 0 0 0 0 0 0 0 0 5747712.2 1133416.9 1221045.6 0 0 733.0372_59.8 - - - - - 733.0372 59.8 4 733.3441_65.4 0 0 0 0 0 3633397.6 0 1322986.3 0 1805436.4 2587763.8 0 0 2723711.6 0 2414274.4 0 12687800.6 0 3390926 347579.7 1610005.4 0 2302772.9 0 7013709.9 0 0 5492059.9 1082295.9 1857303 2223706.2 0 674269.8 0 0 3230247.2 0 8732189.7 1058912 5445166.8 0 3919566 0 4327442 0 691823.1 0 5524197.9 0 0 0 0 0 1410593 13276974.6 3912042.1 0 0 0 1575340.1 0 920436.8 1423879.5 0 1509916.6 6762441.7 0 1600385.3 1404080.3 0 3798665.5 0 1218551.6 0 0 0 0 1751754.7 1748135.3 3168759.3 769753.7 9985021.1 1435459.3 5926508.4 0 1720018.3 0 1766530 1369559.6 0 0 7919156.9 9527622 0 0 0 5401845.3 0 0 2769687.7 0 0 0 0 0 1164210.1 0 3638435.2 0 0 2367084.6 0 12494850.7 0 4271943.7 2533115.8 0 1249542.4 0 0 11260116.2 1111141.4 0 1635991.4 2019126 2564581.4 0 0 0 1542233.6 2545551.1 6746916.8 0 0 1078512.5 0 0 6274470.4 1396076 0 0 0 0 0 0 1509571.8 0 10293493.6 0 0 0 2365918.1 0 2256502.3 2438342.2 2117151.3 2579337.5 2668320.8 0 2186878.1 1413667.7 0 2595011.3 2835665.1 1649790.5 5615206.6 2185232.4 0 1747410.4 2758187 0 0 0 0 0 0 0 2075062.7 0 0 1844366.7 2201749.5 0 0 3106469.2 4772805.6 0 4654409.4 0 1744403.7 0 19457223.5 4660611.1 2873815.7 0 0 0 0 0 0 0 0 2671640.7 7957855.9 2190578.4 2171653.8 3115826.9 0 1749046.9 0 6647690.1 1715914.2 15018496.2 0 0 0 0 1726291.1 0 0 0 0 0 5240281.1 0 990779.9 2219393.2 0 0 0 0 2568223 781770.2 0 0 1815717.8 0 4880067.5 1483335.2 0 2137735.6 0 6694753.8 792423.6 0 0 733.3441_65.4 C02890;C09341;C09446;C09521;C09662;C09671;C16820;C17526;C17790;C20770 Tetrahydropalmatine;(S)-Tetrahydropalmatine;(-)-Argemonine;Argemonine;Glaucine;Orizabin;Diacetoxyscirpenol;Xylopinine;Norcoralydine;k-Strophanthin-beta;Boivinide A;Corotoxigenin-3-O-beta-D-glucopyranosyl-(1-4)-beta-D-digitalopyranoside;Dehydrocorydaline;N-Methylpavine 2M+Na;2M+Na;2M+Na;2M+H;2M+H;2M+Na;M+Na;M+Na;2M+H;2M+Na Multiple NA;NA;NA;NA;InChIKey=AUGQEEXBDZWUJY-UHFFFAOYNA-N;NA;NA;NA;NA;NA 733.3441 65.4 4;4;4;4;4;4;4;4;4;4 733.5527_36.6 28482446.1 25795354 20304798.7 19910166.7 35033386.8 13932389.8 13889091.5 34287588.8 10743954.6 13038235.2 16714222.6 8822749 21403674.2 19993750.9 23426773.1 21615532 27241240.9 33689781.7 12924874.9 18710016.5 12018863 12626937.8 15282601.4 15982933.9 24854689.6 19286437.2 22849540.6 13300697.1 13213789 21426887 24940241.3 41188276.9 14057173.2 11017551.5 27434943.1 12412615.3 15138988.4 19920899.9 14475193.1 22195454.6 9318149.3 13071911.7 22910397.2 17342574.8 10778774.1 11484772.4 18681299.2 18291575.1 17083221 16647500.5 25160971.8 26319231.7 18698544.3 20007235.1 13686759.6 30939946 15283442.7 14636319.2 18837528.6 14547503.9 23047320.2 17764993.6 33666313.6 14412060 20109860 22049121.2 13260518.6 18253417.3 17147891.5 14631309.6 18832511.1 20891867.5 7973987.2 9045320.3 18778449.7 32150854.1 21177645.9 8732914.9 30926550.4 13148767.6 9411135.4 12943499.1 19203084.4 31917858.8 12723965.9 11845436.3 13778152.4 15320265.7 16634943.6 16432489 28165207.9 10224022.5 19627904.8 15552434.4 34764094.4 36816427.1 22128976 18307855.7 19989677.7 22810224.6 26895551.9 23485124.3 17363211.5 13608314.5 17596080.4 17183746.3 24588602.6 14624658.5 33305261.4 27097931.9 31014304.9 30759067.8 26014609.4 11268530.9 18837145.5 13745185.7 14739598.3 26615122.5 19593011.9 9298001 26002920 24125226 21119471.4 17196243.5 13124514 27910979.7 17255212.8 17600843.4 14189877 19518402.8 11531703.3 13110736.4 16166463.3 29330881.8 11265651.2 12166602.8 22572128.9 9239669.7 7560048.2 29942016.8 19576730.9 10768239.3 19541773.5 14982433.7 18172333.7 30350845 21952373.4 23067552.6 30660567.9 27640220.3 23879016 18374822.7 25325239.5 10885119.9 17578305 15729553.3 23447218.8 30010407.5 29517804.1 28274229 21849545.9 19413987.9 44149685.9 17102278.9 12495266 20215211.8 15291039.1 24017958.8 16934561.1 25233008 19562980.4 8583736.1 17885995.3 21182860.7 17730829.3 10059166 30240215.4 20658925.8 10365354.9 18816187.1 14003390.7 11068015.7 17492169.2 9809579.2 19635542 12092314.3 16645239.6 6956595.3 9393863.4 13120855.2 14917815.3 13679497.3 22136822.7 19643667.8 17862408.7 19996145.2 24569865.4 15733371.7 35476841.7 20374695.6 18880070.6 16808982.4 22360686.7 27820288.2 16792514.4 16262715.7 19685431 11978872.2 14524070.3 13274791.6 8379102.7 10207640.7 13330734.4 34881724.1 26191980.9 16262039.1 15067206.8 13209867.9 16277937.9 13403872.6 17590788.9 21293816.6 18015652.4 22432429.4 23614199.9 30990726.4 14017840.1 29322389.6 20447846.8 10055191.7 14021698.2 10089134.4 16982193.2 22888302.6 15422412.8 17652849 11878650.1 32416961.6 15399685 14423185.6 20535816.5 43365361.9 16151719 18866192.1 24556109.8 27374711.2 31698683.6 733.5527_36.6 - - - - - 733.5527 36.6 4 733.9959_53 6982743.7 5328251.5 3251953.3 19093717.2 2011162.1 4704926.5 8885582.7 6470741 5153466.5 5127907.2 8696526.7 5723269.3 6885926.6 4393826.7 12523048.9 8343808.7 3403803.8 6115467.7 7687825 6605087.3 8189669.2 5665739.8 4570176 6856678.9 5270036.1 5831916.5 9515741.8 5878387.1 3205372.1 2083659.1 8638678 6438857.5 8297505.3 6671682.8 0 10802648.9 6730272.8 7774015.7 6223508.1 5944767.7 7541990.8 3329512.2 9927948.4 4786419.6 8657517.8 4048351.9 6142078.7 5140905.7 12402584.8 9387631.2 9538651.1 11872254 0 8621940.4 7594865.6 5026420.2 6492693.3 5355214.8 8416497.5 4911434.9 4687046.1 9568536.7 3828508.8 5672291.2 4777939.1 2690958.4 4180927.4 4687734.6 3946962.8 3781500.9 4814009.7 4891903.1 5212863.2 5611669.8 9931257.2 22963944.3 7643615.5 5142439 4988022.8 4654440.2 5014446.2 3698484.3 5108750.9 5326258.3 5233753.5 5227714.6 5967229.3 6527644.7 6710057.7 6413673.9 5257889.7 6015668.6 5883580.8 4192354.6 5406915.5 5451690.1 5780375.9 6015234.3 12246188.2 25024374.3 3569864.1 10598039.7 24623468.3 5152473.9 7118574.7 6974572.2 5201219.1 6104655.2 4589512.1 3065178.7 3987531.3 5399964.6 5255946.6 4676603.2 3772543.4 6523808.6 6570634.5 6616335.8 6218612.8 7056355.6 5504801.9 5237582.4 5565635.3 21489077.4 5022462.3 6412053.6 0 5962999.2 7278469.6 6605257.4 6664581.9 7012536 3809244.6 5544324.4 6657541 7176930.8 6302207.4 450590.5 6890393.4 6029400.6 5301100 6326661.4 6245940.9 6587392.6 5062111.2 2933371.4 0 0 0 27645958.6 3791332 7587488.5 5714546.5 6118580 4344535.9 5345918.3 5918623.3 6104484.2 6764167.5 4222219.6 5164954.5 4725662.5 6356726.4 7016453.7 5035798.4 8874923.2 6153394.9 6281333.1 6270533.2 5064760.9 6402721.6 6341965.4 6375116.7 7147164.1 13872423.7 6436658.9 5638657.9 5382397.5 7120174.2 4542907.8 9629950.7 5748526.8 6506259.5 5553146 5177499.4 6109711.7 5020073.3 6356426.1 5099486.8 5477035.7 6245890.6 6026858 6167768 5755273.5 5306100.2 5440617.5 3914499.1 3093888.5 21029316.5 14402491.5 12738883.4 13327262.4 3781396.7 4332385.8 3878410.3 4092612.4 3138901 3112705.7 16627388.9 7431320 10273540.6 5839186.3 0 6362523.4 9193769 3142820.1 7064892.7 3836364.6 8144619.8 4270439.4 3621822.2 11083237.2 12536036 11773220.4 8696899.2 11122251.6 6556962.7 4209676.2 11267878.7 4273909.7 4491730 5816291.4 5080210.8 5372040.3 0 5387029.6 5750859.9 3094138.7 5723702.5 5475833.7 4791754.1 3638268.5 5067700.9 10601447.8 14894519.1 15484092.6 5170425.3 733.9959_53 C18899 Tolylfluanid 2M+ACN+H Unique NA 733.9959 53 4 734.5131_52.9 17702982.6 7431178.1 12575445 10486442.1 0 21278298 20269259.1 20442424 14831257.2 20652934.8 12466478.8 19385824.2 18455226.8 16912184.3 18572171.8 19467530.4 15220043.6 20248126.7 20873390.1 22167071.8 14468713.1 18313460.2 19642366.7 16727281.9 20381383.6 12456498.8 11859859.5 19100175.5 25932098 22618925.2 21302918.4 24302407.9 17813415 16984545 22785288.7 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1160368.8 4819862.4 0 3498909 0 12634154.1 0 3082691.7 0 3509280.5 4110544.2 0 6531273.9 0 0 0 9374418.9 0 0 0 0 1977283.2 0 0 0 4927460.4 0 0 0 0 0 0 0 2705820.2 0 0 0 1129247.6 2079116.8 0 0 3316190.3 0 0 1592866.6 0 4553382.1 1483112.9 0 1704181.9 0 0 0 0 4797532 4129106.2 0 0 0 0 2044259.1 0 5984784.4 2898446.1 0 3680921.4 4692210.4 7975076.9 0 0 1486390.5 1092699.6 0 0 0 0 0 0 0 0 0 8582077.8 5697992 2215564.8 0 0 0 0 4236900.2 4628796.9 0 0 2599971 0 2418352.1 0 0 0 0 1951370.2 3268673.2 0 0 0 2221305.4 2026824 3629128.6 2376062.5 0 0 1993128.9 2267511.4 2360926.8 3226243.2 0 1489002.6 0 2190677.4 0 0 15319314.8 0 0 0 3596154.5 0 2706101.2 2672441.1 0 2083290.5 3376678.5 0 0 0 7504355.3 0 0 0 4207192.5 0 3009685.2 1974602.4 2421009.5 0 0 0 0 3007586 0 0 0 0 0 1918776.7 3007251.3 0 0 0 16677809.1 3906323.2 0 3176702.3 2398633.9 3322800.8 1313990.5 0 0 0 0 736.527_30.9 - - - - - 736.527 30.9 4 736.5976_26.5 6694502.2 13084694.7 0 0 5549544.9 4925978.7 4217236.8 5636673.7 5925501.9 7363969.7 0 6270650 10801138.6 8986862.5 5555360 5360788.7 7247815.5 5111206.8 7802401 5350692 11180568.7 6248772.9 6862892.5 3836499.9 6491095.8 0 0 6729088.1 6489908 0 6136890.6 5060909.5 11284611.6 8081149 8939828.1 7524147.1 4614256.4 7372839.1 4704756.5 6326941.2 4623032 4301722.3 6225258.9 9437815 6833383.7 5848776.5 7605566.1 4365969.8 0 0 0 10785337.1 0 0 5440359.8 5310253.6 8058540 7807778.5 3673764 6033517.5 6357572.6 4842239.8 7962361.8 6841124.9 8884088.4 7208632.8 6382970.7 6213616.3 5873796.1 10859952.1 4197267.2 7407474.7 5117056.6 11251071.5 0 0 9587222 5624358.1 6034897.9 5729008.6 3459660.1 3995286.8 5625877.2 5517715.5 6502919.9 3299362.7 9328009.3 5372294.2 8224678.5 7211834.3 5770623.1 6547348.6 10637491.9 7665380 8260497.4 7396500 3916243.9 0 0 0 0 0 0 7610253.3 5497988.6 7949504 8737544.4 6132195 5810538.5 5862851.6 5300270.7 5018803.3 8681113.4 7209469.8 3462388.6 5501365.6 6054414.3 9968161 8850909.7 5038163.5 5307991.4 4162904.6 7646744 0 10922760.2 6146231.9 9884636 5221171.7 4599293.7 12517293.4 7064448 4824280.2 9760033.6 7501276.4 7403730.6 5472697.2 9471526.2 0 5957435.9 5549423.8 5197302.9 6798894.2 5039819.1 6258305.7 4020394.2 5732717.2 0 0 0 0 0 0 4947050.9 6234757.1 3472524.5 5310600.6 8514700.9 7384027.2 7279456.3 8003547 9687213.3 6814630.2 5757347.4 6343620.6 2673643.4 7518395.5 6797051.8 5917623.4 3766106.5 6688004.4 8614440.7 7753024.7 6517183.9 0 0 7936936.3 3360518.3 6853893.5 8034306.7 7707205.3 7159458.9 6377192.1 5905823.2 9129276.6 6811398.2 6842464.7 7766421.1 7986147.8 8631748.8 14696573.8 6111518.7 6795177.1 4891419.8 4786943.6 9176869.2 4762736.4 0 0 0 5102564.7 0 0 5574927.7 10380967.2 3659784.3 9836185.2 4491424 5155366.5 5751015.6 8749712.2 7270247.4 6390146.7 3981860.6 9585378.7 10612645.2 8177474.5 7412902.6 5696784.5 7226892.6 6509337.1 7913944.8 4083747.4 0 0 3808994.5 3964334.2 9027756.8 4281034.1 8780151 5913561.1 10785152 4428311.5 9267695.4 5900293.6 5186761.2 8443332.8 4953985.5 5094715.9 4961936.8 7518016.1 8608882.8 5662607.7 5237034.3 0 0 0 8141760.9 736.5976_26.5 C04873 1-Hexadecylthio-2-hexadecanoylamino-12-dideoxy-sn-glycero-3-phosphocholine M+H Unique NA 736.5976 26.5 3 736.8566_65.7 36172078.5 34135465.5 35278368.3 33286170.2 27163279.7 28005045.9 29797837.5 34738992.8 35800632.4 35746348.4 34406585 37391654.3 32882217.8 33216436 36186520.5 31046291 30462268.6 30731315.9 40093994.8 35723733.8 40100028.4 32171670.9 25661605.9 32883754.6 32173241 35953530.8 35194421 32030984.8 36195583.7 27996699.7 37949891.3 24878012.3 40322379.6 36808763.7 35742000.3 36172975.5 36011445.8 33629116.2 33304748.4 35279608.1 37314519.9 30781242.1 33075693.2 27831658.1 36743660.1 34165513.8 35135054.9 29686227.2 34935282.7 36871986.9 31714669.3 30149497.9 35641020.2 36257887.1 41427202.4 31920356.5 37135057.4 41119876 26467596.9 31100889.2 30509828.4 27850322.8 31244907.2 33912996.6 28545897.4 36810297.5 26505644 31950045.1 35337937.3 37345309.6 32033829.3 34844188.1 32931786.7 37497122.9 33023924.7 34357078.9 35495790.2 34123166.1 33269430.7 35566063.9 33552966.4 32716250.7 35905121.4 35501118.1 31554017 31904171.2 38310491.7 36341122.6 34902975.5 32365502.3 28469874.7 33286472.6 35428796.1 28113521 36462456.5 33123148.8 37391721.5 34190985.4 34296102.6 33450217.6 31902526.5 33056270.6 32005866.3 34836417.6 33780359.6 34374773.1 36906147.7 38024295.6 30422542.9 33977894 33191620.6 35045819 36705782.1 31669021.8 32487467.9 35580666.4 36404910.7 34269105.3 34781962.4 34646185 30661639.3 36704720.4 32829594.2 45933107.1 38069232.4 34543063.2 26126056.6 34393468.2 33892619.6 34278455.3 33607824.8 37109811.5 34471207 37432777.5 35237730.6 34147612.1 35880148.1 16551678.7 34632931.9 32545569.6 33297005.1 37398603.5 32834121.4 32867291.2 35848461.8 33277560.2 32750739.1 31483540.3 33452753.7 28158512.5 28253854.8 31123871.5 29485880.6 38229291.8 26707606.3 34357757.5 32189795.1 32627658.7 32669201.2 33939512.6 33746162.8 34027762.5 32392054.5 37188761.1 34088102.9 41371370.1 36575110.7 39155768.6 37971710.7 30772369.4 36560918.1 37607424.6 36197577.3 33120815.2 33558833.1 33223581 36040663 36037184.8 39272730 35766499.2 37434783 39077980.7 35271447.3 30072009.4 31781945.9 34580766.5 33541608.9 37119356.2 34538123 34415770 37047459.1 35527458 35985740.2 33554527.5 34778835.9 34655393.1 32230161.2 20189904.9 31914605 31679005.5 33686387.4 31263977.6 36975413.8 28762536.1 37223924.1 35970674.6 29857018.7 34757175.3 37851756.9 38165970 37658330.5 33411461.5 32348825.7 34543484 36709341.2 33454121.5 37715681.1 35929915.3 36154049 37428464 36857047.7 33264610.3 32181925.7 33159901.4 34544808 34862905.1 32435994.8 33536270.2 34073260.4 36381137.5 35647579.1 35601978.5 37692780.8 35591072.4 15075354.3 37214436.7 35989143.5 34412721.6 38493053.1 33333196.4 34811522.1 30670787.5 37117488.4 33724400.5 32259861.8 32003492.4 33908221.6 736.8566_65.7 - - - - - 736.8566 65.7 4 737.0994_26.4 8261110 0 0 0 4100060.6 3509272.9 3481478 5099806.8 5428608.9 4787996.8 0 6212682.3 6624006.2 5660641.2 4369279.1 7198220.8 4960495.6 8689471 5167658 5658569.9 7933619.5 7413949.8 4650316.2 4416403.8 5173841.2 0 0 5472480 5070798.5 2635279.8 7266662.9 4273748.6 3405644.8 5534876.3 5759413.4 2761085.2 4935730.5 8551273.7 5703343.3 4989582.7 4228532.2 5790333.7 6903240.4 4507170.3 8322964.5 8972036.7 6486373.7 4648446.2 0 0 0 10218508.2 0 0 7023204.4 4345782.3 6645123.9 7586908 5379115.2 5096152 5471664.8 3791231.2 10181380.6 6094116.3 7888199.3 5615350 3564080.3 4374740.4 5297692.9 6425260.8 5182833.4 6373510 3716527.2 8673929.3 0 0 3860876.8 6689481.6 4567173.7 6399051 4550138.5 5322403.8 4742757.3 5066602.8 4782522.6 2406642 5600103.2 6343478.8 5715551.9 6735437.3 5080561.3 4266769.7 5290704.1 6395794.4 6580343.8 5353445.1 4714302.6 0 0 0 0 0 0 5020334.1 6970633.9 4486422.9 9841080.1 8873819.9 7739049.7 5568310.5 5210536.1 4347745 4698868 3784466.2 6335517.9 5533019.7 5171877.9 7089109.8 6905179.3 3997474.1 4429750.1 6375960.3 8651799.7 0 3498870.4 5659938.8 4204785.5 4103451.3 4958228.8 5400535.2 5907481.3 4095025.2 5113556.9 4839097.5 5458588.4 7520048.6 6271485 0 3402204.3 4264347.3 3406385.7 7985806.5 4267375.8 6814265.4 5489654.3 4440497.9 0 0 0 0 0 0 4291882.3 6333796.3 5574196.8 6515383.9 5909761.1 5703628.1 6810376.6 6129253.5 4799624.2 5040844.1 5926575.4 6548877.4 3697927.2 7152619.5 8611986.9 6537954.1 3317440.9 4930896.1 7830679.6 9274461 4763535.1 0 0 3338974.8 6699162.7 7197030.1 5621125.8 5239521.9 2163047.4 9469573.4 7338886.7 5786822.9 6107070.7 6450325.7 6714558.9 5588067.8 3867110 7029511.6 4543802.1 6038849.4 2781654.6 4974941.4 4532310.3 4893240.3 0 0 0 5243925.1 0 0 5871558.3 5396194.9 2946062 5831867.3 4364989.7 4682261.7 7395633.4 7437810.3 4164478 7808329.6 3883451.9 5274844.2 6792358.6 5318976.4 4296918.3 11235998.7 8420004.8 4539349.2 4813452.1 3573728.2 0 0 2430888.8 4719037.6 4565677.8 4676928 6446438.1 5244509.1 7819581.4 5311037.6 5491796.6 6074455.5 0 4603617.5 6936358.2 6015757.1 3957544.6 5472088.8 6751179.1 4778573.9 5432980.8 0 0 0 5359011.5 737.0994_26.4 C15300 Spirobenzofuran-2(3H)1-2cyclohexene-7-chloro-46-dimethoxy-6-methyl-2-(methylthio)-34-dione 2M+H Unique NA 737.0994 26.4 4 737.3588_65.8 24690678.2 7929670.8 8778076.4 8340055.3 7111329 7277052 7797252.6 8875686.9 8579685.8 8722788.8 8036757.6 9335159 8040237.7 8347992.4 8998822.4 7764256.1 7508730.9 7993525 9490818.8 8574163.8 9615786.6 8277964.4 6604606.6 7999100.5 8235365.2 9014688.1 8336451.2 7971816.1 8769432.6 7177325.6 9591693.1 6475852.5 9290466.2 9018532 8888418.3 9506074.9 9059963 8270541.8 8575247.2 8898105 9647042.9 8219025.4 8263922.8 7390015.6 9094762 8012500.6 8634042.2 7875497.1 8510861.3 9223185.1 7818483 7804501.3 8342306.5 14077378.1 9164215.6 8073308.9 8813959.3 9096001.4 7265981.4 7711550.9 7842127.4 7269687.6 7843429.4 8147857.6 7865200.9 8438469.3 7255271.9 8162730.2 8615773.6 8865875.5 7645681.2 8495902.9 8357429.2 8919001.3 8051185.6 7996633.4 8801629.6 8548580.8 8785621 8722759.5 8491762.1 8293764.9 8471861.5 8393196.1 7675293.4 8190733.2 9241046.7 8244661.8 8328331.6 7945202.7 7507440.6 8410653.5 8457950.2 7474364.7 8226254.5 8003663.4 8877594.4 8453524 24373208.3 8016032.5 7704882.2 8284974.2 7536470.4 8595844.4 8289726.2 8840325.8 9534852.5 9583421.8 6872638.8 8510637.8 7866325 8618987.2 9768873.8 7560867.4 7697440.8 9159531.5 9356264.9 8654628.3 8917732.8 8606366.9 6929836.5 9139937.4 7948354.6 7836865.5 9587753.4 8567011.9 6207509.9 8695561.1 8268816.3 8287395.8 8436833.5 9579440.8 8724637.2 9496024 8737945.4 8131475.3 8959318.3 3168567.8 8812172.2 8324910.8 8307761.6 10392969 8096483.4 8147239.8 9117040.3 8388872.1 8111643.7 23425571.3 8576051.9 5795973.3 12545732.9 7355278.7 6514628.5 9935036 5138867.3 8447168.9 7126583.8 7521147.7 8040970.9 7440234.6 7592801.3 8042630.1 6901793.4 9455943 8669925.2 10512365.6 8707288.6 9670200.5 9134318.5 6307843.7 8444607.7 9008766.6 9194692.2 7547507.6 8214697.5 7810957.8 8980140.1 9124960.2 9702921.3 8898343.1 9450648.6 9917401.3 8911197 7196912.6 7872662.8 8477328.5 7804189.4 9674871.9 8942643.5 8153554.5 8989734 8488646.7 10428851.9 8630439 8611707.6 8971559.6 7799073.6 13698534 20273432.9 23345925.8 8268951.5 7837390.5 9149586.5 7098614.1 8991351.4 9423592.5 7637586.8 8904256.8 9357115.6 9577209.2 9111608.4 8138285.9 8453412.9 8502991.3 8796591.6 8237454.4 9712866.8 8542966.3 8946007.9 9652004.8 8807759.8 7991713.9 7483889.7 14024666 8463502 8174799.1 7786827.4 8245664.6 8483502.8 8461769.4 8645217.9 9059421.8 9325929.3 8788715.6 3678579.3 9177511.9 8736722 8562332.8 9427968.2 7925502 8658282.5 7354723.1 9055083.2 8032845.6 7800145.4 7794182.4 8002100.1 737.3588_65.8 C03309;C06544;C08664;C08674;C08706;C09045;C09227;C11677;C11678;C17593;C17594;C17595;C17596;C17597;C17598 Strictosidine aglycone;Veratridine;Bikhaconitine;Delavaine A;Septentrionine;Baloxine;Mitraphylline;Horhammericine;Dialdehyde;Uncarine A;Uncarine B;Formosamine;Uncarine C;Uncarine D;Speciophylline;Uncarine E;Uncarine F 2M+H;M+ACN+Na;M+ACN+Na;M+Na;M+Na;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 737.3588 65.8 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 737.3915_65.6 0 11709163.6 0 0 0 8273526.8 8282595.4 11876770.4 15495170 10776670.8 0 13052127 6911234.6 5283624.2 0 5630009.9 6321151.2 10249080.9 14340009 11504628.7 14294212 9330383.9 12870117.8 7295545.2 15920123.8 9032883.4 0 10077097.5 11544529.4 8740601.3 9648847.6 7141029.6 8382103.6 8856547.2 0 7568270 9068888 0 10936577 7863734.6 7859299 0 6114204.8 7132637.1 10731016.6 10034992.8 6275973.7 8756050.3 9128638.6 0 7873659.3 0 10263948.4 0 0 6347114.9 9912422.9 11584556.2 3469423.4 10119910 16432825.5 13564278.9 6642703 5227742.2 14297061.7 9969738.9 8316924.1 7043214 5449529.3 9599721.9 13201090.6 9576417 12955309.7 9111331.4 0 10087612 7364896.6 12295202.2 11794335.7 8585766.9 13601018.4 9719303.1 10588580 0 8649508.9 10750322.3 11062820.4 8201564.2 13153470.7 6720237.2 5885283.5 11148802.8 6308328.3 0 0 9372300.1 8136312.4 8573378.3 0 8581185.3 0 0 0 4476981.9 11952351.8 0 7479183.1 10407681.1 0 0 11047508.3 6548399.5 0 12397243 14207096.7 7967349.6 6190908.8 4913518.6 10316658.2 7142317.1 12963181.1 6590591.4 10561045.1 9329835.7 6559156.4 7537845.9 0 9918274.6 13179020.2 8198383.1 9056957.5 8951646.4 16579011.5 8056251.5 9806880.8 7084008.6 7470665.7 0 7447431.3 0 8758438.6 8957663.3 12800728.2 12906903.4 9942323.3 8300058.4 0 0 13436473.2 11175369.3 0 0 7647454.7 6714449 0 0 10125727.2 9699519.2 8962745.5 7501941.1 0 8491515.5 0 8764672.3 0 0 0 6198940.4 6871645.2 9789962 9693124.3 9437018.9 12133335.3 9764352.6 0 19166901.7 10446024.9 8615919.2 5985215.4 8387248.5 8282682.5 6664116.1 0 17599445.5 9415721.2 0 13143628.8 7614361.9 6712192.8 8158640 0 10707499.6 7864225 10244392.5 13225600.7 7860533.4 0 0 10140549.2 0 0 8772479.3 0 7587361.2 8039395.8 7726091.8 7829645.1 13600261.7 7931666.3 0 0 0 12394952.5 19979268.3 11343386.9 8151271.1 8689393.2 9493724.6 7068540.1 9173874.4 0 10936071 8734782.3 9688388 8095848.4 13891687.1 0 8017501 5727377.1 0 9726973.2 0 11468476.3 0 0 7993242.7 11631200.2 12314092.4 6083334.3 11772490.1 7213356.1 12600141.6 9227629.2 0 8366320.8 0 6714652.7 737.3915_65.6 C11965 Avermectin B1b monosaccharide M+Na Unique NA 737.3915 65.6 4 737.4987_55.4 0 1587584.5 2737657.8 2394274.5 1819430.6 0 0 13995635.1 0 0 0 0 0 0 0 4185811.7 0 5193088.3 3323330.9 1496571.7 0 0 1869454.6 0 7670913 1736870 1830871.7 9769997.4 0 0 4596866.7 0 1299442.6 0 0 0 3649992.3 2050790.3 4313474.4 0 3467719.9 2642025.7 0 0 0 0 0 3602416.8 2416391.9 2481686.6 2150327.2 985305.5 2226533.6 647444.1 6122004.2 0 0 0 0 0 0 0 1642261.6 0 0 0 0 0 0 0 0 3193994 4340494.9 8176135 3266428.8 5744316.2 8533261 2528662.2 0 0 0 0 0 0 0 0 6701222.7 0 0 5017270.4 0 0 1465299.9 0 0 0 0 2563534.2 1139004.3 1057582.3 1423657.9 2263722.3 2188527.3 0 0 0 0 3952433.9 0 0 0 0 0 1842711.3 0 4192653.6 0 0 11068849.5 0 0 0 3281602.2 1536937.4 2083867.6 0 0 0 6423974.7 0 0 0 0 0 0 1973468.4 5977074.6 744126.7 0 10229710.2 0 0 7434753.8 0 0 0 0 1813703.5 1634116.1 1976952.7 1987007 1639073 2216938.3 6608193.3 0 5469504.5 5527227.7 0 3792657.9 0 2905681.6 2601654.5 1824602.6 5268600.7 0 4819421.3 0 0 4931357.2 4741756.4 5973144.9 3730508.3 0 1052670.5 1165547.2 4041245.2 0 1269882.7 0 12175754.8 12500535.6 1061802.5 0 0 0 0 0 0 1979715.6 996129.4 0 0 0 0 3255045.5 0 1916291 2248727.8 1698371.3 2535718 2247148.9 2235809.6 0 0 0 0 0 0 0 0 12832128.8 0 0 0 0 0 0 0 0 0 0 0 3709882 2587439.6 0 0 0 0 0 0 0 2569532.6 0 0 0 6849376.3 0 0 0 0 0 2273064 0 1638592.8 2123549.3 1407457.3 4150971.1 737.4987_55.4 - - - - - 737.4987 55.4 4 737.6011_26.2 4811414.2 0 0 0 3629658.7 2118002.1 2640328.9 2915226.4 2812575.5 5031159.4 0 4182019.3 4374204.8 5221174.4 2818213.9 3559168.1 4401905.5 3761532 2802336.5 3685072.5 4814253.9 3377489.9 3742524.4 3221066.4 4843879.2 0 0 3787845.4 4159177.7 0 3878374.9 1851510.5 0 5295003.6 3720075.4 5153902.9 3520076.3 7027046.4 3919385.6 4436410.5 4104096.7 3080244.9 2065547.5 5170553.7 3683311.9 1925575 5067365.1 3314110.1 0 0 0 0 0 0 3974203.2 3292481.2 4053855.2 4877691.7 3708475.2 3484630.8 3818933 0 3958582.7 4085172.3 3792253.2 3094747 2899342.6 3558400.8 3999916.4 3871437 2476522.4 4368410.2 3935493.7 4838036.5 0 0 3632590.6 3849198.9 4027706.9 4080876.2 3030767 3151561.8 3490580 3485026.4 3815263.6 1781912.6 3682204 3683333.6 4299489.9 4077729.1 3782430.1 4000144.6 4329857.6 5243111.3 3989507.4 1955837.9 0 9464762.7 0 0 0 0 0 4099721.8 3689701.7 4500542.2 4968671.9 4727351.2 3247192 0 4172117.8 1388203.4 4425221.4 2613085.7 1874418.6 4419762.4 4262276.7 0 5357077.9 0 2688074.2 4316578.9 3808552 0 3804924.3 0 0 3225549.4 4482863.5 3274104 4389456.8 0 3762272.8 3243505.2 4704624.1 4376114.7 4246850 0 1663927.4 3530811.4 3542170.7 4868533.4 2774638.5 4928416.9 4803911.3 1801220.8 3479245.4 0 0 0 0 0 3915215.2 4118983.9 2516177.5 3720511.3 5371894.4 3260740.8 5124712.1 3961583.9 3730881.6 1823675.8 2839260.7 4599613.6 2983921.9 3724055.5 4523528.2 4964186.8 1309716.8 3854818 3013501.6 4981320.3 3204314.9 0 0 3534427.3 4422238.4 4437828.5 5158776.6 3907394.2 2181038 4784355.4 4044672.6 6261522.8 4653486.2 5815667 3636632.6 4965551 5290679.9 5068504.6 3372459.3 4117521.9 2229277.2 3571898 4884175.6 4394572.1 0 0 0 0 0 0 4930861.2 0 2750366 5003070 3062684 3202162.4 3448811 4955262.9 3929436.2 3812925.5 0 3764540.4 3297595.1 4073888.5 2681370.8 4744481 4661456.4 1781991.4 2735553.1 2175663 0 0 0 3065011.5 4369575.6 3799464.8 4611028.5 2409818.5 4571668.3 3836487.9 4377586.5 5130565.1 0 4028502.7 3307378.5 1273486.9 4658074.8 4063068.4 4046375.1 4790014.6 3232416.3 0 5388893.4 0 5625242.2 737.6011_26.2 C05811 2-Octaprenyl-6-hydroxyphenol;3-Octaprenylcatechol M+2ACN+H Unique NA 737.6011 26.2 4 737.8436_110.4 0 0 0 0 0 0 0 0 0 0 0 0 83151.9 0 0 310980.1 213337.3 0 0 0 64169.4 0 205746.5 0 101627.3 0 0 0 0 309557.9 0 454989.2 251502.1 421963.4 0 0 0 0 0 0 390437.3 342611.3 0 0 0 0 0 0 0 0 0 0 0 0 0 106935.5 0 0 0 0 0 0 0 0 5577.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111409.6 0 0 16425.4 0 224233.3 0 0 0 94019.6 0 0 0 0 0 0 0 0 0 0 0 7079245.1 0 0 0 0 0 0 0 0 0 38529 0 0 119743.2 0 45930.6 0 126567.6 0 0 0 0 0 0 161184.4 69190.4 35530.3 49987.7 0 103538.8 77087.1 0 0 0 34490.8 0 48162.4 33298 56461 0 0 0 0 0 0 0 0 0 76682.5 0 276274.3 0 0 0 0 0 67309.4 117862.4 128417.4 434245.8 0 163749.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 64172 0 0 0 0 0 0 1767775.9 0 0 0 0 0 0 0 72384.3 0 0 67981.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 68825.3 0 0 138430.8 159855.4 0 0 0 0 0 250380 0 105613.8 0 0 0 282443 0 0 0 0 0 737.8436_110.4 C08978 Senegin II M+H+NH4 Unique NA 737.8436 110.4 4 737.8577_65.7 16475888.8 17695782.7 16226465.3 15146781.1 14373055.7 13804267.5 14696882.7 17344304.7 14902685.7 17810403.3 14872105.3 16697275.6 10599099.5 10556342.4 14174061.9 11423904.1 11973548 18046680.6 21173044.8 15813019.5 14992282.2 14506444.9 10409736.2 12935867.7 12627106.4 17329761.6 13373695.5 14566767.3 16353645.8 10299849.9 18614792.6 13105972.3 16508540 17056785.9 11822636.3 16272088.8 15962552.4 20592447.1 17631711.9 16654266.3 13936849.3 12898242.6 12312690.9 11626726 12133167.6 14523554.3 13876725.5 15278487.2 15907476.7 16489016.8 13997188.1 17255155.8 14666289 15776808.7 14660157.5 11421802.5 18417898 13120171.9 10100731.7 13194396.6 15143507.2 10194281.5 15926498.4 15275957.6 12221297.6 15635783.8 12854973 11408250.2 12733459.3 20047201.9 15811384 17350523.5 15756105.2 18796617.8 14432453.2 17165659.2 14497602.3 18363859.1 18166302 13437166.3 18182621.7 16496254.9 17016062.4 16105045.6 12857549.7 14344344.7 17341513.7 10302653.4 13297826 15641814.9 11354780.7 13932266.3 14351662.3 12149452.5 14308847.7 16294431.7 16732068.3 14544745.1 15886953.2 17470762.5 14971568.4 16392373.6 14033800.6 15196565.6 17687507.9 12224521.1 17412946.2 18153809.1 12138450.9 14051811.3 15251848.6 15946382.9 17881115.1 17493874.2 17711963.1 14922898.4 16362134 15338210.5 15208971.5 14395969.7 10743620.4 18270333.2 14766170.5 13272900.7 17780382.5 17907517.9 8948883.1 15910064.2 17051061.8 11758634.4 13685996 14309194.9 15982397.4 16517816.4 15668224.6 13548193.5 17430006.9 5096982 15526381 14415472.7 16079865.5 13637806.5 11500930.1 14209467.3 18027919.5 13228173.2 13386631.2 16334689.2 13809018.7 13588030.5 13103452.7 15913142.2 12918839.1 14340732.6 9589553.5 15057485.6 13490498.3 16871471.8 14267974.2 16266255.4 15405719.7 14983787.4 12737237.5 16718960 15983592.3 13754171 15261803 17842330.4 15857216 16159091.1 13801437.9 13629378.4 14453758.7 13960880.3 15920713 21183163.7 15999874.6 16301591.8 14746888.8 13066468.2 17966070.5 17099092.8 12862810.4 22099923.4 12918997 19393771.7 17477086.7 11772639.9 16700762.1 14836743.9 17370051.4 11796992.9 14787043.1 15413849 16390542.5 11889605.6 16791879.7 8205119.5 13173616.3 13494867.9 12962991.3 12775521.6 16248973.1 14426055.1 17121828.8 13808058.5 11700638.6 16955464.5 16184177.7 15681321.6 17515182.4 14754629.3 18541247.9 16239775.3 15693675.3 12543777.3 15581362.3 16200891.1 16357978.8 18373288.2 15501603.1 18888426.1 15817704.3 11852638.1 15226841.2 12267281.5 14686388.8 15206941.4 15102667.2 13453866.2 14875511.4 15022344.5 16532454.1 16845448.3 5948117.1 13142566.1 18834626.5 11146412.4 18431701 18855415.3 16174617.4 9290643.7 16558975.3 15443433.6 14105473.3 16479068.8 15083565.2 737.8577_65.7 - - - - - 737.8577 65.7 4 737.9907_53.2 8931892 12061790.3 8507444.7 10875934.9 2535914.8 2749749.6 5090697.8 3818560.3 3569391.7 3348667.6 4040189.8 3779457.2 3835150.8 3370132.6 4065535.1 3520697.1 3839336.7 3294107.9 3921557.3 3859120.8 5763299.8 3230775.7 3563419.5 4112908.9 6510761.9 3105108.7 4840737.1 6145830.9 2879659.5 2478507.1 3964407.7 2276717.3 4659226.4 4102797.9 1147552.9 4554155.7 5351634.4 4798413 3969553.6 3995318.5 4559615.2 3054975 3500340.9 11918037.9 4804955 5430578.8 3871015.1 3756826.4 17016786.6 16932073.3 8600777.9 11094398.3 7530441.3 7261974.5 1997655.1 6183982.7 3286678.6 2824837.2 2197151.1 4615611.7 3025409.9 4660041.3 8805674.1 3657151.3 5276561.2 4241078.1 3911267.9 2629125.7 9589915.8 3690248.3 1389317.4 1965087.7 1811821.5 4906774.9 7222097.7 0 2823910.2 7975410.8 4414718.9 8887170.7 3923214.3 1310848.6 0 3899370.3 4090759.4 6345572.4 16072310.2 4277414.9 10188696.1 9420609.6 4268943 3608125.9 10313462.8 5948060 3519493.2 2980017.5 3313648 13952386.7 2334450.1 1371187.1 10906979 8871449.3 7340650 5593072 4159866.1 6220782.6 3909214.6 4196320.1 4936807.3 3831775.4 4132850.1 5341090 5712364.4 4671690.4 5519592.4 3794464.1 6288351.4 5623980.9 3136367 3395131 4021156.4 4638187.8 6275193.8 27323496.5 5004356.2 3292442.7 0 3101752 3529399.1 5262665.6 4133089.4 4418167 5415670.7 6641156.7 4303341.8 4530124.5 7012873.5 1421584.8 3408185.1 3606622.3 5000016.1 3159845.6 3212648.7 4590783.5 4256516.7 4181738.7 0 8710445 0 7674740.7 11852898.4 10393736.7 5064225.8 2765055.6 0 1735583.1 2050548.4 3529246.3 3623200.8 1409433 3585641.7 4610663.7 2266156.3 3747611 4433373.4 9876464.8 2257627.4 1980677 5384977.3 2740698.7 2247910.1 4134716.2 2231763.1 17807567.2 5675966.5 4242807.4 3554837.9 3668169.6 9671493 6818933.5 11108274.2 6842961.5 2571837.5 9583628.8 1902397.3 3864898.9 2528026.4 2534785.7 4235879.2 4135089.1 7385267.1 4291747.6 3912290.7 7922940.2 6139064.6 9059314.4 0 0 11470041.4 2937916.6 7075743.7 18821310.4 3654571.5 4099638.1 1885566.5 12079353.2 3270255.9 5102583.7 12090602.8 2496220.9 2125629.8 3844323.9 0 6214117.7 5123218.7 4806757.9 6254700.8 6217756.4 6614903.1 0 8993988.6 2556120.2 0 3171392.6 1788927 1861539.8 9748826.3 6959452.1 10247997.5 3548430.8 10196735.7 3080191.1 5155334.9 12055132 0 2539578.9 5076953.9 6766908.6 6758010.1 1991219.3 0 5960874.5 2404764.4 6142211.8 4966119.1 8681467.9 4748554.1 737.9907_53.2 C13746;C19693 Reactive blue 2;Reactive Blue 5 M+H-2H2O;M+H-2H2O Multiple InChIKey=DTOIFOOSMQSUBD-UHFFFAOYSA-N;NA 737.9907 53.2 4;4 738.3614_65.6 3757067.3 1638179.9 3050892 2895045.1 2353747.6 2665037.9 2964969.9 2794280.2 3118650.1 2384729.9 1849101.3 2762987.9 1237018.8 3495013.4 3760514.6 2447524.4 2088978.1 2746393.3 3042867.8 3050599.2 2372649.1 2932834.3 3957265.4 2884293.6 5926535.3 2405749.1 8347506.4 0 1692011 3844035.6 2445655.7 1798217.8 2549429.5 1670454.2 2247860.5 1833656.9 2850570.8 2927130.7 2037362.3 3219177.7 3998141.5 3081804.9 2617366.4 2301674.2 2305104 2474607.8 6212425.8 1870326.6 3136536.2 10576838.9 2163105.9 0 4203700.1 0 4181627.3 1957269.1 3012952 1922923.1 2064188.2 1751602.2 3353314.7 0 1664063.6 1759495.9 0 3286692.9 1979955.3 2536286.6 3547904.2 11763097.7 2772902 3104398.2 2914324.4 2558852.8 2985320.3 4089768 2518025.3 2618284.4 2607028.3 2711908.9 2771333.8 2270660.1 2359830 2350273.4 2484179.7 3105681.6 3423605.2 2848854.1 7985609.9 2685002.2 2527442.8 2214662.8 3099149.6 2677102.9 2318280.4 2627043.3 2838713.1 2249691.7 2256448.5 0 0 2638674.7 1997231.6 4436291.9 2581761.5 2287616.1 2935681 2814745.1 1857709.8 6378982.6 1055408.6 2727088.4 2783975.4 3147404.1 2029190.3 1840009.8 2367120.5 2759535.2 2180457.2 2147327.1 2832700.2 2503795.8 2437360.9 8419070.3 2227780 3013534.6 0 2520140.1 2175055.9 2190385.1 4963518.2 2081471.1 4257693 2659946 2443253.6 2832953.8 2429941.4 0 2731719.1 2672889.4 4841369 2916742.6 4425527.9 2627783.1 2076002.7 2104810.7 2621623.3 2917287.5 9923813.7 2187160.5 3550653.5 1784521.9 2897216.7 1263404 2203329.6 948502.1 2229901.2 3472863.6 3403856.8 1558649.2 2036558.5 2360055.9 0 2375048.6 2876883.4 3158032.9 3685331.4 1757911.1 2020587 2620076 1750100.6 3180543.3 2429506.9 2922736 3252756.1 0 3294628.7 2439968.6 2893872.5 2960789.1 2053694.3 4690803.5 2965030.7 5088761.2 1264795.3 4360068.1 2625163.6 2033446 4052220.6 2196583.6 3367500.4 3060779.9 8527261.4 3178662.6 4128304.2 3494798.5 7724720.3 0 2690547.4 5742806.9 3144355.9 3129599.1 2018702.7 2119453.2 2284323.8 4362873.4 4001605.8 8608710.9 8803001 2019278.1 2990591.9 3607282.9 0 3130008.9 2002019.7 3630996.6 3703690 1866996 1366713.1 3669794.8 2499168.2 2181962.8 2493266.1 3116871.7 3146393.5 0 2542929.6 2420772 1002971.2 1772762.4 1882677.4 2906670.3 1969795.3 2854626.7 0 2086872 3977759 3279418.9 2255199.9 2630990.6 4597304.4 2791907.1 1612298.4 2274379.4 2550210.6 2746515.5 2869446.4 738.3614_65.6 C12247 Rifamycin W M+2ACN+H Unique NA 738.3614 65.6 4 738.4606_56.4 1673145.8 7283078.2 5517695.7 5415748.7 0 0 0 0 0 0 0 0 0 2129503.5 0 0 0 0 0 0 0 0 0 0 0 5076904.8 14256318.6 0 0 3546489.6 0 3783712.4 0 0 0 0 0 0 826914.1 0 0 0 2452601.6 0 0 0 0 0 7672087.7 4967494.1 5040634.3 12123011 13917181.7 0 0 0 0 1452462.4 0 0 0 0 0 0 0 0 0 0 0 0 2377420.8 0 0 0 4832835.4 6293195.8 0 0 1102435 0 0 0 0 0 0 0 0 0 0 0 0 0 5762079.2 0 0 0 0 8997368.9 8106913.9 5368894 6222918.3 0 8790873.5 0 0 0 0 0 0 0 2095351.5 0 0 0 0 0 0 0 725563.9 0 0 0 0 5258757.8 0 0 0 0 0 0 0 0 0 0 1928803.5 0 0 0 0 0 0 0 0 1231796.9 0 0 5537472.4 13135419.9 6989886.7 8508255.2 12242677.1 2423312.4 0 1337971.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5288297.1 0 0 0 0 0 0 0 0 1109381.7 0 0 0 0 0 0 0 0 0 0 0 0 9956382.5 0 5081513 4824051.4 0 6421783.8 964742.3 0 0 0 0 0 0 0 2862188.9 0 0 0 0 0 0 0 1854702.4 0 0 0 10171746.4 0 0 0 4861643.8 0 0 0 0 0 0 0 0 0 0 0 381812.2 0 0 0 0 5513938 6364061.6 5349639.2 0 738.4606_56.4 C15091;C15098;C15312;C15414;C19903 9-Fluoro-17beta-hydroxy-6alpha17-dimethylandrost-4-ene-311-dione;21-Fluoro-11beta-hydroxypregn-4-ene-320-dione;21-Fluoro-11beta-hydroxyprogesterone;9alpha-Fluoro-11beta-hydroxy-4-pregnene-320-dione;11beta-Hydroxy-9alpha-fluoroprogesterone;6alpha-Fluoro-17beta-hydroxyandrost-4-en-3-one acetate;6alpha-Fluorotestosterone acetate;Lasonolide A 2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;M+ACN+H Multiple NA;NA;NA;NA;NA 738.4606 56.4 4;4;4;4;4 738.4938_26.4 0 0 22229752.4 17044147.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18240511 35676471.8 0 0 0 0 0 6641367.9 0 0 0 0 0 0 0 0 0 0 0 6750120.4 0 0 0 16884737.1 17238354.9 0 0 35923057.8 34710608.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7628009.1 0 0 9821079 26355457.8 5944805.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23425046.8 42241005 0 0 24549544 45332922.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15936773.5 0 0 0 0 4073987.8 0 0 0 0 0 0 0 0 0 0 0 0 0 5592896.5 0 0 0 17097852 31511719.9 0 0 24387999.5 32835533.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7280320.6 0 0 0 0 0 0 25458901 28284584.6 0 0 0 0 5349517 0 0 0 0 0 0 0 0 0 0 4945428.7 0 0 0 0 0 28784295.5 5481908.5 0 0 35956538.4 29583723.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4944518.4 0 0 0 0 36705806.7 22214824.1 0 0 0 0 4519859.1 5749112.2 4128596.5 0 0 0 0 0 0 0 0 0 0 0 0 31459737.4 22814839 0 0 738.4938_26.4 C05475;C05478;C05487;C14598;C15685 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;3alpha17alpha-Dihydroxy-5beta-pregnane-1120-dione;17alpha-Hydroxy-11-ketopregnanolone;Protomycinolide IV 2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H Multiple NA;InChIKey=XWYBFXIUISNTQG-XPYNSANSSA-N;InChIKey=JNHJGXQUDOYJAK-IYRCEVNGSA-N;NA;NA 738.4938 26.4 4;4;4;4;4 738.5059_47.7 4934135.5 6621918.6 8694572.3 5985321.1 12190363.6 11039634.6 7775615 15186765.4 8310269 8717862.3 25366701.9 7948814.6 11634050.5 6789495.7 9621392.4 9914402.6 9283454.4 11955934.9 13504010.5 9163099.5 9179800.1 10545629.6 10158793.8 15023523.7 9485009.9 7581263.1 6882725.7 12007458.2 9951026.8 13457764.2 7695301.7 16224048.6 13850372.2 7440611.4 9695069.2 8047139.1 23242430.5 14093696 10785595.1 14430095.6 8525943.4 7571207.1 17367085.8 8195903.2 8690453.3 8084043.8 9462072 7563357.5 6178708.6 13866733 7943070.7 12831614.3 0 0 8642621 12644301.7 8621664.9 7235911.3 8808357.8 8502639.6 9844463.3 10555708.9 13691236.7 13045362.4 9524213.1 10038324.8 8260175.4 7261069 9847801.7 12397760.4 8665718.9 15322633.1 8150827.5 8739079.2 7235928.8 26456372.2 16181626.6 9183021.7 13660419.3 10302217.4 17428945 9643473.8 10418855.5 12111193.1 8964392.1 7566696.4 8538153 5174892.3 8143408.5 12193234.2 9595033.2 8283967.6 0 7553835.5 8304794.9 20071120.7 17712932.7 6799921.5 0 5247001.2 10702205.6 5851374.2 0 8156358.2 0 11408073 13662076.5 10146009.1 23117252.8 9663605.7 10573907.1 9082349.8 10824392.1 9877609.8 8163549.8 10789636 10934316.5 8658740.5 8279499.5 7787211.3 10155150.4 9309359 12011475.4 0 10355352.7 0 12995969.1 9168668.1 6314404 8647860.3 8409684.7 10874119.2 9348761.5 9297806.1 8209759.3 9446061.1 9429456.8 0 8701099.7 13890837.1 7091221.7 6845276.2 11552849.5 10610793.3 9158949.3 15357657.5 27367232.2 0 0 22903195.7 0 3939846.2 14212970.7 11258718 6073685.8 7384541.9 9569123.6 9043316.5 7557599.7 20553939.9 9684791.7 8543834.5 15064101.4 7044239.5 16380625.4 11357200 8022597.4 11248941 16373927.7 9278196.3 9591800.5 9927574 8870132.1 8096094.5 4976350.2 9297107.2 16659354.4 11037392.6 8715078.1 10714020.3 9272453 8203348.2 14586595.3 6002595.5 11778079.5 0 10373952.7 10275441.9 10048494.4 9168333.2 7664352.4 6766679.4 11447247.5 9450880.5 9136445.1 8956078 19418694.5 0 4603438.8 5833466.6 0 6551769.1 7729772.3 11389906.3 8677430.8 8969312.1 8029729.6 9599055 9450199.5 9461580.9 13977050.3 20082018.3 11087504.2 9291007.8 17743391.2 16012449.1 8349213.9 10207505.2 11253839.3 7398602.2 7605704.1 12386531.9 0 6917957.8 10105362.6 8138555.4 23810699.9 8970722.8 10768844.5 11035052.5 8395147.7 10776140.6 9736894.9 9232688.6 0 11609410.7 8917079.6 7881916.5 21607716.3 8253312.2 19553278.4 11655427.9 7240382.9 7617365.6 7161132.6 6568703.2 10452769 738.5059_47.7 C13889;C17709;C17976;C17977;C17978 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphate;1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol 3-phosphate;Fortimicin B;Fortimicin KH;Fortimicin KR;1-epi-Fortimicin B M+ACN+Na;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H Multiple NA;NA;NA;NA;NA 738.5059 47.7 4;4;4;4;4 738.5446_37.7 6915223.7 12370821.5 0 0 6442353.2 15035778.6 14517563.8 0 8758934.1 9180454 1800509.3 2743253.2 5698807.8 10432525.1 0 9103245.7 19104936.7 6908241.9 9480976.3 12722258.1 15678097.9 14613344.7 10529071.8 5635749.4 7434274.8 0 0 0 13927492.3 2591732.3 16223831.3 15324654.6 0 11526783.8 11257558.1 0 1893935.6 5094397.4 11986869.4 7411109.6 5608304.4 11454279.8 9980968.9 13999586.7 6405245.6 27256548.5 17455025.3 11356350.6 0 0 13680720.7 20374985.7 0 0 6518455.6 7882088.8 10783609.2 9602762.1 8028587.4 10223272.5 12420693.2 8975695.7 10058289.8 6566720 11749143.6 18865702.9 17330567.8 10980090.2 7537709.1 0 6934961.1 7860890.2 9414010.8 4443176 0 0 7097247.4 12438438.9 6292925.4 12032224 0 11620402.1 13273712.5 23710867.3 6252375 12847175.4 6201438.4 14668955.1 17047216 0 29895074.2 0 11202386.8 5642792.4 23185720.3 0 0 7317178.2 0 10559418.1 9815480.8 0 0 14367895.5 0 0 12600420 7357757.2 0 17785592 9808071.6 15217957 8558981.8 9518798.7 6896703.3 7842071.7 11939273.1 6187501.8 7770764.4 13756748.5 4585400 7445636.6 7860833.1 0 9659866.7 0 0 10123347.6 4350490.2 11244367.8 3370483.4 0 20743839 13463814.5 5115383 5249255.8 10522502.3 0 12107064.6 0 13902160 13284320.9 3920967.3 10685034.5 21657607.2 11567530 0 0 30021815.9 0 0 0 0 3684543.4 4410479.8 16765782.2 11262584.1 9934792.3 4881285.4 4828812 12512339.2 8131974.5 0 1411095.7 9730565.6 12971715.1 8733464.2 17095515.1 0 5520748.4 10566883 4883406.4 12158932.9 0 0 6178687.3 0 5573455.6 14982667.3 9726983.7 6972578.9 11694265.2 18791262.6 15849737 6351335.2 17260079.3 16372276.7 8442142.7 12453794.5 9197120.7 6568197.3 26233148.6 10115155.4 5319725.6 13908703.7 12991948.5 0 0 12967329.3 0 0 0 16709413.7 10675021.9 13905756.5 12733605.1 10017851.5 10295923.4 15580790.9 3574289.4 0 0 16712183.9 10459070.8 4043419.9 0 21358094.5 4813142.9 7008159.4 8271250.7 12835251.5 8468839.1 0 0 8890856.5 14387050.8 2180866.5 6921470.8 9796977.9 5752440.7 5829741.7 7603436.8 8617934.5 6433186 0 0 9218675.5 29386436.5 4182527.4 14549536.6 9603465 16194756.2 15903961 0 0 0 7419616.3 738.5446_37.7 - - - - - 738.5446 37.7 4 738.8866_60.9 0 0 0 0 5832656.5 6741386 8222206 3543157.9 6561591.9 3349339 8718925.9 3802741.6 5049859.9 6975755.4 5906890.3 15350788.9 6025370.7 5862062.8 11493418.9 12023186.7 2500495 3468198.7 5674691.8 6438191.5 8569599.2 0 0 0 6573391.1 6556853.1 2585379.2 6380650.8 8075457.1 11668089.7 9650321.3 5262935.5 6674587.1 14611335.5 5094030.2 0 7698283.5 7655023.3 13982235.2 0 0 7263401 5244888.9 4247933 0 0 0 0 0 0 0 11707776.2 0 11750469 0 6275662 5804557.3 7739272.3 4457684.7 0 6757665 8375718.5 8225652.6 0 0 12047520.6 4423400.7 0 3296150.9 3535159.4 0 0 11270229.2 0 13881732.9 12278454.8 0 10792757 6551023.4 0 0 7881123.7 7559883 15566875.6 0 0 7773264.9 2254038.2 0 8784688.1 7667471.3 0 0 0 0 0 0 0 0 7421934.2 4991613 0 0 0 8000179.1 0 0 0 3335109.8 0 6155569.3 0 0 1989081.3 8930211.3 4993388.3 8184020.1 0 0 0 0 0 0 0 0 0 0 6433874.9 0 0 0 11065753.2 0 15712803.4 0 0 0 0 0 0 6487195.3 7505161 0 0 0 0 0 0 0 0 0 0 0 0 0 5972160.2 0 2746266.2 0 0 7687924.2 5712570.9 0 0 0 0 0 0 7999496.5 0 0 0 11430408 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3806668.2 10503303.1 6254005.1 0 11190745.1 0 0 3229167.8 0 6368497.1 0 0 0 0 0 10231552.1 0 0 0 0 0 0 0 0 0 0 9657789.8 12925656.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 738.8866_60.9 - - - - - 738.8866 60.9 4 738.9091_65 18471400.6 6647643.6 7095819.6 11761200.3 16646215 9575432.2 8246444.2 4690158.6 16172977 7366859.3 5209269.1 7230845.8 11326187.6 7651474.3 6622210.9 0 5142075.4 5749386 0 0 5332254 4915377.8 5479083.2 4299244.4 9076892.7 4482519 6736550 9451837.6 7712596.4 7056672.1 6257815.6 3479543.9 7360178 8261836.4 8161982.6 8903472.3 4875550.1 11485955.7 4266127.1 11697659.3 10909074 7752117.8 6521952.3 20266689.6 16310720.7 9294037.9 19841942 20278473.5 6298987.5 8718424.6 17549321 7993235.9 4870224.4 5394469.9 15217296.5 7278911.3 19557231.5 9644483.5 7835023.7 6235562 9833845.5 6690762.9 7007037.6 6753530 4649252.5 4872096.7 0 8941440.4 18899918.9 0 4789007.3 5925258 6087303 7642869.5 5192187.5 5512068.2 17338035.4 14950304.2 14304190 3368517.2 7038714 7688059.6 5111491 15937116.4 7300362.4 5527800.5 8864525.6 28881677 6524718.1 7755201.5 0 12290699 8098464.4 0 5782479.4 18202516 12867038.7 5290629.9 5312858.4 5818316.9 4965580.6 4762661.6 5009993.4 0 0 14369992.5 7133556 5695321.1 11673138.8 7854772.7 11314625.2 32904138 4955278.4 10944864.8 4835823.6 19872451.1 8078185.5 15707731.5 3987964.4 5604839.5 11827433.8 7731735 18624751.9 6413027.3 12173167.9 4644684.4 4616130.9 10315128.7 10668318.5 14089475.9 6028964.5 4846769.9 7064293 6954110.2 7986095.8 14095945.6 14052239.2 0 11335177.4 9716313.8 12912179.2 10964317.3 5914839.1 18191981.8 6721549.7 5911996.8 5255289.5 6575845.3 5690505.8 6707486.9 6474698.4 10332916.6 12787209.7 12115291.5 4411619.2 8175099.8 9347455 5630348.2 5799153.3 10579221.8 7684861.5 5169620.4 6354457.4 10723465.9 3262202.9 7168351.8 7833310.6 7951273 10858871.1 12909695 17312140.5 9016828 6059611.5 3708032.4 3198750.2 4745438 24320777.7 10822992.7 3491608.4 15028645.7 0 14555899.6 5285739.1 17749603.4 11263548.6 14772949.7 20031465.2 13482343.1 21558367.1 23975057.1 14057226.7 7713895.4 6414268.6 8668065.1 4582794.8 9687562.4 4766066.9 3182649.3 4284236.3 5539798.7 5491125.6 6348125.5 5306585.1 0 4373655.7 9684013.6 0 9009038.9 24479578.8 6369387.7 8640906.2 5930728.7 5696667.9 9932453.1 5567797.7 14752272.8 10818212.4 6672904.5 8097696.3 10750232.1 25138188.7 15030451.7 5411076.4 5724165.8 19389202 23348925 10240391 13715667.7 5475014 6196763.4 14861347.1 5284231.1 7141092.5 13179574.6 0 12807856.2 7743741.6 6329097.3 15957614.3 13962466.5 3923395.5 0 8383756.8 4876286.5 4849911 4011428 7685853.7 738.9091_65 - - - - - 738.9091 65 4 738.952_53.7 15812471.5 7358348.7 15689501.8 0 3258784.6 3523354.7 4228967.6 3470077.5 3857526.7 4884705.5 8364588.4 3763037.9 3324937.1 3504000.3 3915975.4 3479491.8 3515385 4416878.9 6990322.1 4020570.2 3972214.5 3752778.2 3999993 4052154.5 4083529.2 11221107.1 12755720.6 15376398.4 5303095.3 3733640.9 4653782.1 5363565.6 7900686.3 3613393.2 0 3523104.6 13342915.9 4216403.3 3882329 3556357.3 3739083.5 10534713.1 4625281.7 3690854.9 3632233.9 4942160.6 3949125 3466473.2 7405476.2 0 0 0 6147100.2 0 0 0 13404332.5 7125290.9 12242867.5 4797870.1 0 0 2113571 5077816.8 2555655.5 0 6351316.1 3011244.9 0 14594719.4 0 2165637.4 2273771.6 4064857.4 0 0 0 4959871.2 0 0 6392071.4 9417412.7 0 4676201.5 13175285.3 2802055.2 2221909.4 4878393.1 8795707.1 7156593.6 4662346.3 2159834.5 4134491.9 0 3796608.2 5973048.6 0 18246910.2 0 0 6560807.8 0 8576912.8 7859462.9 8678285.4 5230711.4 9679509.6 2669491.8 2591888.4 5225681.4 7660847.7 0 7768062.5 5639689.8 2897874.3 0 6340397.1 2708881.7 3312343.5 2627870 0 4541486.1 0 26758931.5 0 2557570.3 0 5951497.1 4437099.1 2754485.7 5733041.3 3872988.9 9054349.2 5004924.9 6243950.2 2605496.1 7206645.4 1234108 4062452.6 6207706.4 7286772 4225922.5 5883595.1 3449535.4 2773041.4 8994809.4 0 0 0 0 0 825501.1 0 4683952.5 0 0 0 9662312.8 0 0 1631669.2 0 11578887 3783022.8 10019491.1 0 9002289 6498988.7 5950816.6 7496296.7 3174301.1 9376324.9 4218077.7 0 11911767 9081740.5 0 10437673.5 0 0 8750175.4 4490690.4 8197021.2 0 2551326.5 7266093.5 0 6473728.2 0 0 3718769.2 3707611.3 8845141.3 5029010.3 3300076.3 9853133 0 0 0 0 5614046 0 3808456 1400623.6 4273369.6 8313005.4 10380676.2 3681575.6 0 8209415.4 6786060.1 15274134.7 0 2019198.5 5814596 0 0 8270875.3 6578910.1 11107058.7 0 9613740.4 0 0 0 0 0 8559972.8 4661148.8 6186450.5 4623249 1975622.2 6190442.2 18726929.2 0 2591706 5040729.8 1597910 8561729.6 0 5829759.2 0 4841529.7 0 0 0 8314055.5 738.952_53.7 - - - - - 738.952 53.7 4 739.0545_60.6 0 1461802.7 1055768.9 1169284.9 0 1757984.5 2921262.7 2377624 1331002.4 599123.4 3642951.1 2077636.7 365950.2 1400500.3 2380068 1774078.8 2105578.7 0 0 203664.2 73468.7 2107759.9 2926051.3 2287588.5 858742.3 397986.1 0 0 1188783.4 1702549.6 1454308.1 2251367.3 0 1249796.1 0 1505806.2 448033.7 0 1653875.4 752991.5 0 1602786.3 0 245775.1 0 0 0 0 0 0 4029539.6 1506070.6 0 5104903 0 1095043.9 3011710.6 0 2292407.3 1591821.3 0 1972688.8 2233436.3 1727949 1730199.5 0 0 1549325.9 0 903773.8 3834014.4 0 0 0 0 705246.2 0 0 0 0 0 0 0 777220.2 1230387 0 0 1272918.3 418680.7 0 2017334.4 0 0 1350133 0 0 0 800687.4 727859 1146033.3 1321689.3 169032.7 0 2692771.2 0 2183271.8 0 0 0 0 1644138 1815051.2 0 0 0 0 2229904 970300 0 0 930546.6 0 0 0 0 0 0 0 1632652.5 0 1803091.2 0 0 0 0 1971126.1 2066954.8 0 3054351 0 0 0 0 0 0 3004779.9 301812.8 598320.1 1241409.4 1895932.1 0 864615.9 3788137 1275450.6 974786.8 1937494.4 0 0 466167.8 0 0 0 0 0 0 0 0 0 1431747.3 1573766.8 2564257.7 0 939434.4 4547587.6 839906.2 0 0 0 0 0 0 0 0 0 0 0 1698080.2 0 0 0 0 0 0 0 0 1280609.3 0 0 1236045.2 1490606 753865.4 723173.7 585790.6 3045415.3 1697919.3 0 2356454.4 3038747.9 1692346 0 0 2035929.5 0 0 0 1923147 0 1040701.1 0 0 0 0 711935.6 1050718.6 0 0 4443964.6 0 0 0 501089.6 0 0 0 0 0 0 1706284.9 0 0 0 0 0 759748.4 1366325 1525431.9 0 739.0545_60.6 C18615 Triflumuron;Trifluron 2M+Na Unique NA 739.0545 60.6 4 739.4096_65.7 5944806.9 0 0 0 2761937.8 0 0 0 0 0 0 3402242.2 3256065.1 0 0 0 0 0 0 0 0 5457361.8 0 0 0 0 0 0 0 0 0 0 0 0 0 19287109 0 0 0 0 0 0 0 0 7528248.6 0 3856959.9 3429241.5 0 0 0 0 0 0 0 2946825.5 0 2250948.2 0 0 0 4800810.5 0 6184799.3 0 0 0 5590945.6 2632524.7 0 0 7270217.6 0 2774575.5 16068251.6 2037981 5637747.5 0 10998261.7 0 0 0 0 0 4694446.2 0 0 0 0 1230427.7 0 0 0 0 4218324.7 0 3751861.6 0 0 0 0 0 0 0 2847201.3 12315782.4 0 0 0 7498513.8 2067449.1 0 0 0 0 0 0 0 0 0 0 0 8740708.6 4234528.6 0 6870364.9 0 0 0 1290150.2 4067094 11289038.3 0 0 0 0 0 0 0 3074131.1 0 0 0 1180839.2 2538915.8 168797.8 0 0 0 2561204.5 0 0 0 0 0 0 0 0 4080495.3 3520740.2 0 1375846.2 1255376 0 0 3030790.1 5772946.3 0 0 0 0 0 0 0 0 10689659.5 0 8235015.1 0 2956282.1 0 0 0 3867410.3 0 0 0 0 0 0 7790390.1 0 0 0 0 0 0 0 0 0 0 3651949.3 0 8054063.6 0 9806405.1 0 0 3213179.1 4564763.8 12497280.3 15814408.1 6205778.5 0 0 0 0 0 0 0 0 0 6935441.6 0 0 0 0 0 0 0 4044708.9 0 0 16603438.6 0 0 0 0 0 2402621 0 0 0 4920919.4 0 0 0 739.4096_65.7 C15723 Nostocyclopeptide A1 M+H-H2O Unique NA 739.4096 65.7 4 739.5953_28.9 9110862.2 0 0 0 0 6695660.9 2394429.1 2940758.7 0 4138802.7 0 0 0 5691802.8 8028539.1 0 8619262 4088892.7 0 10450432.1 5149638.8 11817039.7 5400831.4 0 5075675.6 0 0 6048841.4 0 2156278.9 0 0 0 0 0 0 3088420.8 2066410 5280414.7 3865034.2 0 4195333.9 2493370.3 0 0 0 0 0 0 0 0 0 0 0 4307012.6 0 7793524.7 11572895.6 0 4563636.7 0 0 8511811.8 4367194 0 0 8064916.2 9146071 0 0 0 0 4122399.8 2880905.8 0 0 2930397.4 0 4616033.9 0 0 8246101.9 0 5536329.6 949260 6999570.2 0 0 11616587.6 4978412.5 9270180.6 4943537.9 5577713.4 0 0 4896166.9 0 0 0 3538458.9 0 0 0 7656931.8 0 2919199.6 0 5147198.5 4723333.4 8828309.9 2250347 0 6285263.1 7137842.7 4295156.3 10113152.1 7070937.1 6312880.5 5321301.4 8495927.1 9214017.5 3799197.8 9335475.6 0 3251199.6 4538506.8 0 5357847.4 0 5552419.9 5394264.9 3718062.2 0 7120421.6 8267540.7 3345877.1 10793301.1 360009.8 0 2498932.7 5209343.5 11726542.6 3876492.1 0 9178617.1 3453224 0 0 772899.8 0 0 0 1745735.8 0 2615630.6 4638174.7 6162319 4219962.2 1959779.9 0 11947133.4 6333414.1 5434248 4182301.7 3444628.4 0 7450437.7 9948446.6 3407086.1 0 10266591.5 6955965.5 5664293 0 0 0 0 4812551 0 3870822.8 3774300.2 0 3409541.9 0 0 6437957.3 0 0 0 0 0 0 0 0 0 5353862.4 0 0 0 0 0 0 0 2614212 4037870.7 6752039.1 8746324.8 0 7248493.7 2705799.7 6375468.9 0 0 0 0 0 0 0 5053455.8 8236494.2 12392639.4 0 0 0 7126251.7 8362759.1 2295980.7 5532978 6894803.8 1554822.7 5426370.6 0 0 5011491.2 1158718.8 1892689.4 6616936.5 8299281.3 2776408.2 4616011.5 0 9480340.7 5751063.4 0 0 0 0 739.5953_28.9 - - - - - 739.5953 28.9 4 739.6046_26.9 22088955.7 25421937.4 16103426.8 15998846.2 28855413.3 24485836.2 23422119.8 28832815.9 34848803.8 38622392.3 19916577.3 41329620.5 34451723.6 30177542.6 33623228 29739713 30561742.9 31618332.8 31873828.8 42352539.8 46794253.6 34852439.3 22952615.8 24632256.3 47101807.1 17592025.8 25995380.4 26198858.1 33326376.8 17873830.4 38087399.5 24891549.6 20324498.6 45446113 21918152.9 15207150 29394106.8 34592191 26530217.5 27930359.8 16721233.4 28296599.4 30599025.2 24198925.9 23955355.7 15113907.5 31412208.1 19461521.2 3041023.5 22301497.1 21078326.7 5767540.9 19509577.5 37718776.4 27536761.3 23914188.3 33975715.2 40370637.2 24586979.4 32179479.3 22015040 23784554.1 26267409 26762831.7 28175234.1 38531853.8 22076456.2 30946002.4 31962698 37961723.5 24323282.2 35277664.3 25424607.2 33326035.7 1108640.2 20778452.4 18619563 30285043.5 31258957.2 37064549.2 24004791.6 26400217.5 34805774.5 30902801.5 30202394 19361329.3 29696196.7 30706741.4 32241848.9 33240256.5 28060832.3 31660503.3 30413635.8 31679033.8 32348235 30929569.3 26753447.3 25764562.3 8456167.3 5585792.8 18490346.4 16847086.5 25030628.3 27188963.8 31825955.7 32613810.3 72274204.8 32041778.7 32659972 29254524.2 29593689.8 24694829.7 28740044.9 23325715.7 28237406.2 29717809.9 23448499.8 22487397.6 31226034.6 31015124.7 25007987.1 23380542.9 30949357.7 13658957.4 29119250.9 29157052.7 12529989.2 26242086 29155585.7 27937175.1 26666070.4 25477241.1 27717841.5 28696311.6 31638510.3 23511731 30412981.6 51948024.4 25391181.6 29871309.5 26327317.4 31149100.6 24102359.1 23938812.9 27883450.7 26301174.2 9316465.7 25134860.4 13797610.3 8865612.4 1749570.1 24485809.2 27473659.1 25329846.4 17728628.4 24113414.7 39192817 24798470.1 29893739.6 33760195 31392726 24996847.7 29129894.9 41245999.5 24595115.4 27900840.8 39995149.8 41368555.6 20401772.5 31741664.6 36021523.9 34302466 28270272.9 24906402.3 26388209 22327693.7 31798697.2 24395174.7 37722139.1 26739549.7 21041802 28380903.9 30335867.4 36023585.9 35367846.2 29233583.5 26047605.6 31439844.9 22015573.2 31228146 21664535.3 24307174.1 26586747.7 31387785.5 39647765.3 28521657.7 3276786.7 0 6423943.6 13853840.7 9866476.7 0 29278789.9 25700041.5 20914912.9 30994104.6 23792645.8 24289076.7 23589789.2 32884671.2 25007315.9 27308652 23156944 23545404.4 33511885.8 53954586.2 60653446.2 27293966.9 29864219.9 24511689.2 32469001.3 48377427.7 23100762 20431070 25400290.4 22279965 20460096.7 26686652.9 32040105.1 27721627.2 33291615.2 26541795 29090012.2 27675907.5 10243658.1 30628620.5 24183350.2 43594180.9 24887820.2 29669502.8 26516517.3 31391358.1 26571557.8 21342052.4 20498817.3 18562369.9 26479884.6 739.6046_26.9 - - - - - 739.6046 26.9 4 739.9872_53.7 3496317.5 6078819.1 8266530.6 10492963.8 1689769.2 3348864 687667.5 3550296.3 818085.3 3811708.3 2157385.8 2038762.3 1832328.8 541474 4117847.1 6118768.5 3360161 787800.1 5931823.3 1637402.7 3567811.4 6127599.8 4274020 1918304.2 3605719.4 15971400.1 0 0 2172819.4 1434756.8 2046693.1 4479781.8 2900495.8 3984671.5 0 4317554.8 5853069.2 2451127.8 4090445.7 5289195.6 7749034.1 7420775.4 3939031.2 5375106.1 6214607.5 2269176.2 8560399.5 4677596 0 0 3934895.3 0 9114083.1 0 0 1690001.1 0 3111624.1 0 0 2709062.9 1837801 1767992.4 3060434.1 3639455 0 0 0 0 0 7830409.6 2925119.7 3577626.1 0 6199330.6 0 2158414.8 0 2180355.9 0 2527358.9 1462563 0 2488854.8 2948990.8 2897394.1 0 12392831.7 1671690.2 2553498.3 0 0 6229702.3 0 0 6264650.4 11805723.6 0 0 0 2712172.8 7206698.7 6006321.6 4739321.1 3284704 0 0 6826926.3 5263022.5 0 0 16919084.2 1124899.9 0 2165113.9 5582934.2 3770174.5 3831225.7 2255575.8 3866887.7 1052461.8 4074529.5 2427920 0 0 2947075.2 0 1252455.6 3570877.2 5319412.1 0 0 4980075.9 6775186.1 0 1751576.7 4930411.6 218083.2 4718847.5 2588402.2 3251155.5 3375662.5 4943623.9 3120548.7 1799557.1 0 0 0 0 10756941.2 5338700.4 4652632.4 4771214 3308568.1 0 4992411.4 2519660.1 3487110.8 4907264.1 3309475.2 1766119.7 2289286.3 1205790.1 7991242.8 4372723.3 2261396.5 2210780.8 2772358.7 1182226.9 3120332.8 0 8045545.6 6300197.7 939099.6 0 11366843.9 0 4240280.7 3269463.6 3025480.5 3633173.8 5077741.8 5354388.9 14841115.1 0 4519504 0 2845353.1 8227805.8 0 2322818.9 3324696.5 2933462.5 0 0 7328574.5 0 0 5453873.8 0 476148.6 0 2966677.3 281113.7 5044564.3 6619812.5 3858517.1 0 5322184.5 0 1904762.3 0 0 0 2617637.4 3750103.1 0 1718880.3 2086376.8 7501340.6 3459529.7 0 0 3124179.6 3808378.8 0 0 3893769.1 4139180.5 9165739.9 1421727.8 0 3861638.5 4655012.3 0 8754764.8 7760050.5 0 5548460.3 641768.9 7784816.3 8774587.1 7984879.4 6062207 608395.1 0 2068392 739.9872_53.7 - - - - - 739.9872 53.7 4 740.4578_56.4 0 9719161.2 7106747.2 8217632.4 0 0 0 0 2504721.4 3473386.5 0 0 0 3116933.9 0 0 3658933.9 3972144 0 1878929 0 0 4058987.3 0 2874704.7 8602668.8 4237525.5 4484798.8 2581166.1 4102151 0 4085796.7 2455960.3 0 0 0 0 3810855.6 0 2852238 0 0 3260385.8 3000280.8 2966398 0 0 3616028 4779231 0 12209143.8 12234417.8 8801713.2 7150083.7 3287721.5 2554744.6 0 0 0 4864543.3 4183283.3 0 4506071.2 0 3012185.6 3442658.8 2855130.6 2460727.1 3431873.1 4140406.6 3142393.7 3295992.3 3365543.3 3705876 6328652.2 11292318.7 0 0 2968782.2 0 1689750.1 0 3362107.5 2963721.2 2658080.3 1869105.1 0 0 0 4242966.2 3630619.6 0 6229979.5 4103512.7 0 0 3745929.3 6382068 4688349.2 8465003.1 9455010.2 7651697.8 6834427.5 2798102.3 3423227.6 6661931 3030688.5 0 3630272.7 2928174 2256052.6 9170425 2434457.1 0 0 0 6654405.7 0 0 0 3340447.5 6857764.1 0 7344711.8 3306551.3 3078826.2 0 3021886.4 0 0 3385410.7 6048881.8 2940975.3 3475165.2 3088702.8 0 3064076.4 0 0 2599837.7 3260801.6 0 2360690.5 2437300.3 0 2974652.9 8707577.8 9031670 11550334.4 10497810.1 11710488.2 2858872.6 8096201 0 2494356.2 0 3329405.8 3272150.4 0 3612298.5 0 0 0 0 0 0 3178095.5 0 0 3346262.8 0 0 0 6766118.4 4769266 0 3601426.1 0 3100706.9 3791256.7 0 0 0 0 2594522.5 0 0 3214081.2 5676574.2 2480892.3 0 0 0 3499101.2 0 2351531.5 7663394.2 0 0 6490594.3 8077251.6 8448144.5 0 7898714.2 0 0 0 2770879 0 0 6695116.9 0 0 0 3094841.3 3434263.5 0 0 1849146.8 0 3311461.7 3410490.3 5053752.1 7812581.8 3232415 2721565.5 3497740.7 0 2257527.3 4560195.8 0 6458246.3 2512313.1 1614141.8 9156732.4 2832513.5 0 0 0 3614276.8 0 2632914.4 0 5634222.1 4032426 3988947.1 0 740.4578_56.4 C06653;C08919;C17038 Erythromycin B;Berythromycin;Yamogenin 3-O-neohesperidoside;Ophiopogonin B M+Na;M+NH4;M+NH4 Multiple NA;NA;NA 740.4578 56.4 4;4;4 740.5235_30.2 32139752.6 53381832.9 26220548.6 36286790.5 52845513.5 16129986.1 15058677.3 26381704.4 9844582.2 17479329 19106634.7 9858394.7 14682233.5 15500833.2 51089417.1 20514199.1 63973861.2 37946413.2 17971813.8 24355797.6 25123397.7 20841068.5 21284937.9 22575558.3 29156137.2 36693998.8 42077997.8 37372428.8 23567051.9 27823714.7 61301983.1 89175242.4 23922563 22472152.3 25891081.1 19233935.1 15586693.1 25125946.6 22297060 24027358.8 11672343 24548488.1 104872982 34642143.5 39125899.9 32554061.4 33751859.2 25151176.6 21723533.8 10568414.1 49092113.6 51141229.9 49518727.7 45431000.6 9097973 31152937.9 14024465.3 10305797.6 27830764.4 15569966.1 28101443.8 27688933.7 47485647.5 14642247 31332821.6 54930114 25685966.5 28955866.3 35058342.5 61652863.1 25594293.4 43866931.6 8021121.2 10587715.2 51089595.7 58239357 38968320.1 25982483.4 32827904.2 19557571.9 26179230.5 28450635.7 40453990.2 115934725.4 16084591.2 17831903.7 12684001.7 32893545.3 23110203.1 33421017.5 38847924.6 18936518.4 17283554.7 19724854.5 70974593 40123074.2 18427281.9 21940060.9 32000124.7 45471147 36344641.9 35821132.3 33989871.5 18205474.9 37039005.3 29254597.3 49982128.2 18395568.7 42587612.1 54858921.2 35929401.6 37459219.4 24660578.4 31670667.2 28798192 18031770.9 18893525.5 16667596.2 32831078.7 11802833.6 26842730.2 21095165.1 18205084.7 29419826.1 39094964 25883100.2 21049960 20117189.4 13210335.2 27908326.3 18877556.8 15030449 27753809.9 31551204.7 18210165 10770525 45401648.2 604002.4 12743343.8 34784317.4 17093111.9 26529907.8 29608195.6 21145591.7 39203822.3 56608049.7 98404352.4 96335779.3 74217415.2 63688320.6 35941681.7 16556801.5 13851089 21066486.6 30944379.8 17472768.7 16213476.3 20241260.5 20020878.4 32163861.3 0 24631948.1 23439317.9 19192375.7 23774019.1 29346841.5 29321965.6 67427605.8 19983717.7 21985616.2 34649156.9 0 20608616.1 47782748.9 19338375.4 19179222.4 30412695.7 24737432.6 25341815 17881689.6 21222701.5 20576807.6 16327892.1 23041931.4 31710917.4 16413712.8 53787952.7 10846397.1 28263112.3 17178545.5 16938225.7 21301615.4 17517896.9 21546691.3 50636506.5 28401640.4 96315813.6 105277945.8 42786213.8 33879609.6 31830204.5 52355369 28056812.5 54364822.6 8514287.8 23020062.8 61985207.5 39887191 9371289.4 0 26967737 57676851.8 23885997.9 53221776.4 36748705.4 63697265.5 4254227 26365019.4 17657868.1 0 6095722.8 40067892.1 39463914.4 33269409 39208263.3 14352773.3 32235873 33399605.6 20768542.3 12408928.1 21235185.1 34327224.3 28107006.3 22530662 0 32059089.3 0 53817892 1925007.3 38814457.4 13766915.8 64709315.1 10179830.5 17891978.3 28596767.7 42342758.2 27888323.8 740.5235_30.2 C13877 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine M+Na Unique NA 740.5235 30.2 4 740.5475_54.9 7501139 0 8006123.2 6386322.8 10879327.6 18131238.1 9039639.6 7873270.2 11780933.9 7649626.5 8270582.1 11953004.8 6465690.5 11310441.3 8553138.2 9280211.9 5307419.5 5775655.1 7865389.6 7769832.9 16002092.7 9921490.1 7630027.4 13657553.8 9049222.6 0 5307394.1 8850230.6 16481584.6 9412244.9 8160345.1 8919923.5 13182464.8 10154014.4 11392548.2 16020052.1 8002874.5 7198640.1 10567522.5 10639670.6 10924539.3 17568407.3 9326106.9 8078591.5 7344644.7 9297654.4 9971800.2 14503385.6 5771067.7 4407066.9 4370383.2 4459043.5 7249708 6320823.7 10949518 6673082.1 8071666.3 7349991.6 9600095.5 8847247.4 14989121.8 11379498.9 7947065.8 11123580.3 8429542 8397129.4 13575447.7 8004234.7 8714881.6 8252221.7 9291468.8 7985588.4 13952747.9 7034081.2 20742096.5 0 9745793.6 10691069 7723616.3 15118563.7 8645111.6 10207857.2 8382958.8 8182333.3 8308572.9 9525633.1 19327577.6 15115856 8719749.9 7657762.4 11593705.7 11123196.9 9825906.8 9352810.6 9475942.7 8381904.6 8000962.3 5711171.1 5819977.8 5568677.6 0 0 20512864.9 12312017.4 7731461.5 9648601.9 11660065.4 13495480 10263673.6 7971960.9 12076480.6 8888402.8 9140552.7 7839431.4 11265627.1 9162060.9 9559771.7 7606652 9407584.8 9705927.7 7848609.2 9181667.1 8886556.6 6478127.3 9241284.5 7747981.5 24446828.3 9334138.5 9207410.2 9149321.1 7243834.4 8622034.7 8712770.3 7887439.8 10593919.8 7570831.9 9105548.5 0 17060880.6 7838200.3 14599832.4 7146231 8716535.5 8836048.2 10929534.2 8896006.7 7589141.8 7774301.5 6217560.7 6884638.9 25590491.4 7585649.4 8713913.2 10716333.1 5725957.7 9332135.6 7695287.4 9438008.2 9288813.9 8846225.4 9610652.6 9841801.5 8187283.7 8787380.2 9326160.2 8908285.9 7714909.6 16671131.5 9225906.1 8061095.4 9182255.8 7544316.2 9984846.8 8430946.4 5717858 8640641.1 8216987.4 8292506.6 15965555.5 10487772.8 16405605.4 8937551.2 5708491.2 10929129 7956339 6836144.6 9863556.9 16184050.2 8898073.1 9889209.6 5982798.6 0 8548993 12541349.8 11264188.4 8827185.8 7628899.7 0 12632111.9 5243949 5582038.4 5392256.7 15864238.9 18592905.7 13734904.5 10056351.8 13852652.7 8639886.7 13897704 7304371.6 8226591.9 11263367 15568416.4 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1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-sn-glycerol M+H Unique NA 749.5315 29.7 3 750.4077_30.6 3768164.3 0 0 0 6291428.8 2573677.4 3609470.7 6950277.4 3431955.4 2736773.8 0 4328512.9 4186614.4 5913282.8 3743827.2 3200020.6 5262339 3231698.1 2903191 5698917.4 3416455.4 4788402.4 2940231.7 2611059.6 2657961.6 0 2167437.2 2781161.1 3434550.3 0 5485316 4392523.9 3093181.4 5699337.1 0 5540028.1 4963232.2 4778131.7 3074770.9 6829620.2 5558817.1 2417348.6 6326253.7 3614108.5 3116719.1 2284437.2 5097749.6 5765159.9 0 2451921.4 2395746.5 0 0 0 2723282.2 2055938.9 4956284.2 5001951.1 1958806.1 3125166.8 3517659.3 3129039.1 3436976.4 2355238.6 4277416.9 1351691.5 3646465.8 4526437.7 3064098.5 3050159.6 4806269.4 7315108.7 5126794 3700728.9 0 0 3079406.6 5505095.9 4180059.1 4196892.9 4567079.1 3994453.1 0 3248165.7 3341616.5 5623759 4462341.1 5459252 6671070.4 2638670.1 2509442.4 3786843.6 3724289.5 3182440.3 7786325.3 5932572.7 4990395.6 2396125.2 2840410.2 0 2231026 1694219.9 1703551 3071930.7 3446526.5 3157925.2 4818253 3480322.3 3276765.8 3858241.6 3686491.6 4294635.8 3704799.7 4478959.7 4627522.4 3904717.7 3083444.7 6563546.6 3165111.6 6032530.1 4524851.1 4735849.3 3207607.6 2278276.9 3727124.1 4160931.9 0 4226979.5 5029406.2 4169063.3 4101855.5 5452670.7 5827265.9 4864616.4 6158698.7 5073560.1 5734018.8 281002.7 5785857.9 4586642.4 7670871.8 4977270.9 6750579.8 4498680.3 4794391.9 3348835.9 0 0 1136380.4 0 0 2906157.9 4177522.9 4723067.9 1301250.4 3096243.6 4039626.9 5064215.5 2977115.5 4355379.8 4539806 4245449.7 5680343.4 2330553.3 3463614.2 0 4323878.6 3816639.3 10094790.5 2921626.4 4125298.9 3655707.9 4663675.1 0 3238063.6 5590162 4976275.1 4020635.5 4879795.1 3597545.4 7073258.4 6656379.9 4843755.1 4087161 7007048.8 5866053.1 6042043.7 3534496 4291325.5 3824034.6 4368826.2 6461375.6 4048401.7 4757511.4 4007896.8 3915736 0 0 3498039.4 1827854.5 0 0 3122111.3 3424428.4 4171361.7 9173472.1 3826825.2 4117675.9 4027860 4286541.6 3930893.2 3348154.7 3066761.5 4974307 5775287.3 4641300.2 5929108.9 3339490.2 3055267 4021239 3769937.7 4010914.9 3046286.6 0 3957407.3 7330908.4 6397946.2 4473999 3112756.5 6116992.2 4462209.7 6445879.2 6381728.5 5385637.9 11310.6 5093516.3 4432873.7 5127830.8 3779184.5 4656621.1 4507703.1 3453048.4 3903051.8 3354272.2 3174537.1 3837632.9 4333816.3 750.4077_30.6 C14061;C15680;C15821 Leucomycin A8;Mycinamicin II;Mirosamicin;Rimocidine M+H-2H2O;M+Na;M+H-H2O Multiple NA;NA;NA 750.4077 30.6 4;4;4 750.4865_56.5 1517752.2 0 0 0 1840919.7 2391151.7 1997973.8 0 0 2578929.9 1768192 1554185.5 1198255.1 1850785.3 1427549.9 1960530.4 2288923.4 0 2337362.2 1811218.4 1627730 2047126.4 2200424.9 2106330.8 2263302.8 0 0 5653438 1847866.5 2784641.6 1840157.4 2903818.2 2801890.7 1577167.7 2086586.6 1752190.3 1496179.1 2054952.2 0 1627594.7 0 2517372.3 2167788.9 2457068.6 1679799.7 1742389.2 1571033.6 1946422.2 11304509.3 0 0 0 0 0 0 1734090.4 1687383 1781550.2 1877030 1358754.9 2507780.9 0 2700970.7 0 1683173.5 1713823.8 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5730553.2 9997745.3 0 10892266.5 4598109.2 20233834 0 4702977.3 0 0 4464058.9 4936648.2 7648480.6 6472973.2 2956745.2 5738301.4 0 0 0 5314030.3 0 0 0 0 0 3202042.6 3113602.6 5448042.1 0 4444932.7 4129169.6 6333907.9 4675501.1 7736786.5 7558017.1 8471285.5 0 1023683.9 2676462.6 3573816.1 0 0 3929331.8 0 5617390.8 0 8075460 0 0 5113449 0 12357893.1 4120619.7 0 4769454.9 0 5529334.4 0 6366832.8 3471946.5 4994539.6 7646169.4 4739509.6 0 0 7142565.9 7304110.2 8741044 7509251.7 0 0 0 5478325.8 4784632.3 0 0 3501197.1 4847507.3 8748350.5 0 3070431.6 4888215.9 3467593.4 7903626.2 3427272.7 0 3537124.2 3233547.5 0 23076310.4 0 1491444.6 0 0 6600680.5 0 0 3273582.7 6440308.3 2539622.5 0 3643700.1 5447964.5 12057402.5 5593268.2 5824185.5 4207837.2 0 0 0 0 3388286.4 3656720.2 1999725.3 0 0 11933150.7 0 5098762 0 4044415.9 6761756.2 16679879.5 0 7441817.5 0 2487493.6 0 0 9457381 0 7318618 0 4135392.5 2909330.1 0 0 10872832.5 750.7128_54.2 - - - - - 750.7128 54.2 4 750.793_64.1 3854101.1 7616526.9 0 4911831.8 3292657.4 4631100.4 3237049.5 3902778.5 4405903.1 4834222.5 2762249.9 5268315.8 4217922.8 4250960.9 3578325.4 5518345.9 2818612.1 2764396.3 3906835 6118288.4 4533027.1 4809678.1 2859738 4298928.7 11857676.2 8849786.4 1801524.7 4345487.9 3957128.4 2184222.9 4304822.7 3162683.4 2989544.6 3267293.6 2809248.1 7039994.8 3105241 5524616.9 4042103.5 3002221.9 3190941.5 5693870.1 2778174.2 3500944.7 9180883.9 4835722.6 5332012.2 4066902.3 5370340.6 11585362.7 0 0 0 0 2949813.7 5763278.9 3914854.9 3473879.5 4376008.2 4838410.5 6286464.1 2900521.5 3118776 4136471.3 3470517.5 3503891.8 5654232.1 2732167.5 2999074.4 3610945.1 5200891.1 4024842.9 4738833.2 4169046.5 5318889 0 9508958.9 10294251 6748296.4 3165499.1 4212494.5 6008751.3 3564160.7 3439791.9 4512953.1 3716208.4 2963527.6 2668590.9 3887726.9 2349442.3 2341399.2 4813817.1 6637669.2 3555212.4 4006911.3 3817486.5 13977508 4616006.8 0 0 0 5042071.7 2510489.1 1728771.6 2933543.9 7935101.8 4233146.7 12048309.9 2510007.8 4291644.6 8181797.5 2372959.3 3269538.5 5390192.8 0 4128821.1 4442191.1 4637595.7 5479278.7 2870092.8 4125350.8 2486045.8 6986611.1 8138609.4 5314644.5 2929212.3 2144778 6636051 6831122.2 7035028.9 5663789.6 6192306.2 3059385.1 3257363.8 4192049.7 4650100.5 3083055.6 0 3698537.8 2290625 4612771.6 6012850.2 2081006.9 8045748.1 2986469.6 4315606.1 4594159.4 4828843.5 2009034.5 4212022.3 5777045.7 8906530.5 8267218.1 2578960 1946084.7 2829999.9 4386762.1 6287030.1 3493772.9 2327466.9 5364915 4409206.6 2309040.7 4080093.4 7496221.4 2404993.9 4794138.4 3527832.3 5940214.7 2704784.1 5066246.9 3384978.7 3874018.2 2583641.3 2681062.5 5072497.9 2880529.2 10596454.4 7267586.8 4006048 5008184.2 2895344.2 9319447.2 2037374.8 9000697.7 3473440.9 3315702.1 3567526.7 6791154.4 5749944.9 3670692.1 4675762 5305624 2755968.6 3212200 6454549.1 0 0 0 3126134.7 3584811.1 6084805 6366809 2198251.8 4596317.3 5320825.2 2691946.8 6317789.9 5127750.5 3061423.8 9073443 8756373.3 6583890.2 2669915.6 5181104.1 2749829.9 0 6073263.4 2703219.5 10223385.8 5926951.8 4669697 3497350.7 7915443.4 4738132.1 5335786.6 3142492.8 3955221.3 2118137.6 3505591.3 11802185.7 2187051.1 4866860 5917218 0 6867572 3180678.2 5584146.9 5633321.4 2727942 5546033.3 6518163 0 3119366.1 3723340.4 4112160.7 2365528 750.793_64.1 C14513;C19072 Tetrachlorvinphos;2-Chloro-1-(245-trichlorophenyl)vinyl dimethyl phosphate;Erbon 2M+Na;2M+Na Multiple NA;NA 750.793 64.1 4;4 751.0923_60.8 1934686.8 0 0 0 2637063.2 2914502 1420694.1 0 1369812.2 1145669 1501576.2 734892.4 1951682.7 1614416.2 1080191.9 1007714.8 1925055.2 2049369.2 1506532.3 1364831.5 1054305 2132645.7 1699103.2 1945920.8 1986704.1 0 0 0 2034229.6 2310431.9 1607444.8 3414333.4 1862077.8 1641126.8 2683421.3 2195913.1 1849403 2554991.6 0 1908058.6 2122209.9 1973411.5 2441507.7 2162544.6 2884624.1 2473346.4 2715748.6 2853617.5 0 0 0 0 0 0 1674548.4 3458204.4 1471536.9 2075525.6 3393023.8 1746204.7 2746582.2 1520388.5 1852240.1 0 2149104.3 2251476.4 1522251.4 1440937.5 2795876.6 2133595.1 2330586.1 1827832.7 1987112.7 2616305.7 0 0 1823988.6 0 1820789.1 2251039 2535968.7 2238130.3 3005481.6 1926883.5 1700256.2 1826976.4 1569343.7 1926780.8 2128708.4 920474.5 1191790.4 2101084.9 0 2734850.3 3037159.8 1123965.7 1645867.9 0 0 0 0 0 0 0 2499832.9 0 2286739.3 1398710.6 2980392.6 2681204.1 1722788.8 1587892 1245782.2 1190703 3193925 2212721.4 2135547 786543.3 1319109.8 1617279.6 1760466.2 2289809.5 2186554.5 0 1790891.7 1874075.3 3033311.4 0 1570932.8 1769572.2 1414880.8 2286110.8 2042119.5 1847080.3 2828371.6 1743511.8 1595065.9 0 1609166.7 3661549.3 2093166.3 1190514.9 1577878.2 2025403.8 2272665.2 2426867.8 0 0 0 0 0 0 2411848.6 0 2468516.6 4279268.1 2253458.8 0 1082943.2 3174129.4 2148535.9 1970849.2 1854953.5 2193375.7 2263706.3 1930036.2 1721677.4 2510610.4 0 1936681.3 2040954.9 2248253.8 1888304.6 0 0 2075473.8 1474202.8 1678740.6 1828191.8 1795836.8 2679347 1027337 1180447.7 1646360.6 0 1524989.6 0 1540926.9 0 2306060.4 1341612.7 1502401.8 1092551 1322835.1 1857084.8 0 0 0 0 0 0 0 1618917.3 2016721 1996046.8 1069650.7 0 2436422.5 0 2463827.9 1919584.9 2740605.5 0 2061289.3 1895940.3 2817629.6 2706587.4 2130470.2 1985116.1 2035147.7 1236962.7 0 0 0 2693024.4 807129 2719104.1 2289427.3 1288756 2050903.5 1193651.5 920211.6 1614638.3 1857247.1 0 1734189.3 865219.1 0 1280844.5 2326049.2 1461362.6 2467069 1466620.5 0 0 0 2451434.2 751.0923_60.8 - - - - - 751.0923 60.8 4 751.4103_30.7 2219243.2 0 0 9108737.6 2249159.5 1944856 1937662.7 2096402.7 1893275.1 1619753.6 3054584.8 2340806.7 1852850.6 1957757.9 1903929.2 1947082.2 1855879.9 2121593.5 1830079 1863086.3 1693588.9 1626975.8 1881364.7 1908314.8 1959105.1 0 2520251.3 1500457.3 2088567.4 0 2047813.1 1636021.6 2021507.1 1820732.6 0 2131047 2778441.4 2046541.8 2199738.9 2166382.2 2149164 1855385.5 1704190.8 1809126 1767308.8 1697072.5 1911159.5 2227220.7 1916662.5 0 0 0 0 0 594552.8 1548346.6 2684771.8 1518695.5 0 1520423.1 5862659.5 2773923.7 2221113.5 1166149.5 2283065.7 0 1115236.7 2499661.9 2068341.2 2476167.5 1895836.5 3462799.9 3076008.3 2178020.9 0 0 1349174.1 2548624.5 3436806.6 1874678.6 1787379.8 2282416.5 0 1465419.7 1566047.2 2768546.7 2640328.5 2711190.2 1927457 1568563.1 991972.3 2814134.1 2338821.3 0 2083190.4 2808902.3 2185316.9 0 0 391732.8 0 0 0 1673465 1274857.8 1901861.7 1347015.5 1866544.1 1436748.3 2701881.6 1976821.4 1292783.2 3437551.7 2178135.3 1212557.1 1864170.1 1475538.2 2700382.8 1658124.5 1723593.2 1097816.1 3904448.5 922915.1 0 1037223.3 2553256.7 0 2692757 2209117.7 1914913.4 3214728.4 2610657 2478927.3 3741948.4 2409409.8 1491277.8 1542722.4 0 3388250.1 4032145.2 3397079.4 2731882.6 3449092.3 3238273.3 677955.4 2272116.4 0 0 0 0 0 884277.4 1593235.8 2063920.4 0 638297.5 2243844.8 2600773.2 2251649.9 4201440.6 1387318.3 1755947.2 2103124.3 909905.7 2348977.6 7019557.8 2099971.5 1822439.1 3822320.3 1622648 2642090.1 2288987.9 2905556.7 0 0 2890962 3425187 2620329.6 2179104.5 2028331.5 3243082.2 3991871.9 2528299.8 2859628.1 3759387.3 1820480.6 2575579.2 2897171.8 1686140.9 2246064.7 3147880.2 1780991.7 2066942.4 2123494.2 1237590.7 2494008.9 0 0 1169282.6 259665.7 0 0 2502566.3 1017201.9 2517662.7 4067378.9 2477012.8 2988390.3 2383894.3 1550481.2 3001777 1612746.2 1637707.2 3656935.9 1550659.4 1654590.4 4955305.8 1221844.9 2430734.1 2449474.5 3114150.5 2595134 0 0 2120368 3479823.2 3143330.7 1945089.6 2336507.6 2558687.4 1574346.7 2581515.1 2445881 3694296.2 0 3092921.3 2688565 2681964.7 2633653.2 2629102.5 2106519.5 1692273.8 2522523.2 908343.9 818367.3 1866030.4 2615789.7 751.4103_30.7 C11966;C11981;C16899 Avermectin A1b monosaccharide;Avermectin B1a monosaccharide;Goniodomin A M+Na;M+Na;M+H-H2O Multiple NA;NA;NA 751.4103 30.7 4;4;4 751.5484_29.8 48838411.6 44016801.2 27328578.9 43665817.8 58326587.8 57464180.6 22844311 24825037.6 29116336.6 31249555.7 13650784.5 24186591.9 14198771.4 57443246.8 16105000.8 25925624.5 31286848.5 47736032 24844226.4 37377777.2 44940354.5 59251983.5 37724446.2 12537743.5 33862776.3 35830239.2 59074096.5 13473783.4 76235000.2 26885701 33981027.7 56442725.9 25718929.6 25686529.8 108148391.7 21740739.8 14605277.8 26965919.9 27247822.1 32766496.8 39326119.1 54907933.1 34347286.5 80037984.5 22150838.3 99426550.2 65681481.2 43438812.5 33794444.9 16890732.9 53399874.3 53169519.2 64432078.7 63372773.2 51643605.6 57014257.1 29065451.5 22219919.6 24569955.2 53611074.8 45059321.4 34078894 45273283.6 40615195.5 34347950.1 132493680.8 41290259.6 41176447.6 56196526.6 28355160.7 31672011.4 30804916.4 35019315.7 26298862.3 70239507.8 54314284.2 18142978 44823169.4 20862199.2 68352723.2 20348554.6 77895708.4 25800138.5 54105329.6 20572487.4 28478027.6 32543188.5 24652632.1 68626200.6 10385447.7 57585649.8 11166334.2 14147469.8 51275325.1 44070884.5 20268665.6 21114468.8 42051828.4 50124174.9 35849925.6 29188935.7 47879363.7 70773508 42660237.5 34793775.1 21306909.2 55187060 21803886 28402480.2 58719630.3 36716508.9 40312729.1 23666715.5 28260037.6 30587370.9 25211774.6 28525640.4 21013941 25885252.7 31232405.1 24729387.7 23173735.3 37854568.2 30774654.9 34774995.4 20380974 10787567.8 49760816.2 27142664.6 39020234.9 34902336.1 17226312.3 82986207.5 55481142.5 24149508.7 18275056.1 65275113.3 3071603.2 31439525.1 45341134.6 56247478 40454593.7 32893598.3 43513687.7 124937123.8 48098173 61198530.9 85031429.8 67297528.5 41698583.5 23788951.7 16751189.2 14759452.9 30722945.3 28558619.4 26460542.5 24253916.5 29665424.7 15308418.4 32135301 34363063.8 32253267.2 22923631.4 13899770.9 30454539.4 87862469.9 43807352 36477892.4 39428961 30612582.7 39269237.8 19484774.1 20939369.1 65502342.8 23634812.3 29606212.4 28832023.9 32965698.6 78386358.4 38527650.9 28148309 82541082 14688948.2 62074940.6 34006407.6 41095076 49460472.8 23363918.5 59173668.3 38808000.8 37569331.7 61946867.5 31194597.2 23262440.2 27202910.8 67770803.6 109913491 85095083.9 32375286.5 24438924.3 29684926.2 42289892.8 50543025.1 90911600.1 44539652.8 32411223.9 29963131.8 32757213.9 63450791.8 12453800.3 23369588.8 35424751.1 73222376.5 65207914.9 28709634.6 24910148 92668556.8 36988451.8 21972678.9 32443377.6 55566246.1 28239155.3 49236522 33175631.1 82969619.2 41693438.5 25013796.5 47488293 19834824.7 35371448.5 29303469.3 35283634.2 31696271 26083126.1 2277614.1 11579681.2 45033166.2 86126414.3 13502608 57407252.2 27499074.4 72810426.2 27290558.7 26303773.3 30562566.1 15668619.4 27105414.4 751.5484_29.8 C04862 1-Hexadecylthio-1-deoxy-2-hexadecylphosphono-sn-glycero-3-phosphocholine M+H-2H2O Unique NA 751.5484 29.8 4 751.6693_54.8 0 0 2258841.1 0 1275661.6 1310590.8 0 2660523.8 0 1120702.9 0 1023483.8 941408.9 1004581.4 0 0 758141.3 1894301.1 0 2182921.7 0 0 0 0 2045076.3 0 0 0 2353868.6 7099248 1955849.3 0 0 0 1802488 15660372.2 0 0 1719733.6 956789.9 0 0 0 0 1988806.8 0 0 0 0 0 0 0 0 0 0 0 0 0 1045480.7 1617725.7 0 0 0 0 0 0 1814559.8 1505931.9 0 1755103.2 1632530.1 1565469.5 0 0 1138570.9 993751.9 0 830561.6 0 0 0 2256851.8 1055290.9 0 0 1815321.1 0 0 0 0 1765430.7 0 0 0 781635.5 15172121.1 0 0 0 9551205.3 0 0 0 0 0 0 1879607.2 7338586.3 1456915.3 0 0 0 1644993.9 0 0 0 0 3279960.3 2600731.9 0 0 3224689.8 1093430.5 871799.5 699095.2 0 0 0 0 904367.9 0 0 1569190.7 0 1227345.5 10267628.4 0 0 0 1387256.9 0 0 0 2925075.7 3910084.4 0 1765605 185990.4 0 548230.8 1844773.1 0 0 0 0 0 0 0 2183778 1540976.6 0 1230684.3 4202540.3 3215805.4 1054252.3 1188473.1 619692.4 0 0 0 0 0 0 4907505.9 0 1174075.3 0 3498654.8 0 1426982 1464834.3 15973402.5 0 2909161.9 0 0 0 0 0 1102901 1874080 0 0 0 0 0 0 0 0 0 0 4602385.6 2314202.4 0 0 3200989.8 1923793 0 1451588.9 0 0 153275.6 0 978408.1 1783423.4 0 1372169.1 0 0 0 110037.8 0 0 0 208345 0 852700.4 651708.2 0 1361518.2 0 0 8020405.1 5941652 0 0 0 0 0 8101548.6 1264761.1 1208864.4 0 10488857.4 485221.9 0 0 751.6693_54.8 - - - - - 751.6693 54.8 4 752.4029_32.4 2845890.2 0 0 0 3767473.2 5461312.5 4064853.8 3101866 2200003.3 0 0 3627410.3 3726455.5 3005593.6 1639150.1 3273200.9 2614072.2 2532356.2 1804678 2429007.9 1038796.6 1907679.1 2785936.3 1503203.2 0 0 0 1071380.3 2181912.2 0 2681161.7 9571563.6 0 2658758.4 6296331.8 0 3265209.1 2622614.8 3074365.4 4204537.7 2652962.9 2099242.3 1853555.2 1776650.2 4395764 2284939.1 3016326.7 1782938.1 0 0 0 0 0 0 5869087.1 5022119 2316521 2170545.6 0 2270720.5 1909460.9 6058537.7 2698621.3 2210085.3 2206656.3 0 1815058 2549277.6 2921811.1 1734450.9 2927141.6 3691733.4 2491229.2 2331815.3 0 0 2044297.4 2486170.8 2975895.2 2696738 2344577.8 1828414.1 11728215.5 1926561.2 2579827.8 2187269.7 2361312.5 2407701.4 2571490.7 1531526.8 1409395.6 2529064.4 2262075.7 3008206 5465523.4 3196988.4 2416032.6 0 4458705.1 0 0 0 0 1446787.9 2288120.6 1907290.2 1496196.4 4384670 1526942.4 10332381.8 2628801.8 5371690 2542938 2505088.8 2511375.4 2383141.7 1740681.4 1417409.5 3695173.1 2037781.9 1888909.2 3484757 5662859.9 0 3379905.5 2653882.6 0 2100983.6 2100955.2 3986841.7 2813876.3 3115094.2 2311226.2 7929266.6 3466249.3 1511421 2558183.6 3156231.8 2653987.3 3224931.4 3518186.9 3283292.2 6831596 3069547.3 3020676.9 3587822.3 2531057.5 0 0 0 0 0 8477579.8 1787246 1450500.9 2434537.2 2829605.3 2220064.3 2224272.4 2607286 2497161.1 2041132.2 1725424.9 2059919.4 6677116.5 3747546.7 3084923.2 2590271.7 1663258.5 2379431.5 2589664.6 3559096.2 3221848.4 0 4994180.5 1523532.4 2258832.7 3701429.7 2605871.9 3571977.1 3479764.7 4465632.2 3387069.8 3161571.4 3363638.9 2649280.3 6996479.2 2424692.7 2464964.5 2582130.9 2812861.2 3286812 10264960.5 3054244.8 2495276.3 2616170.1 0 0 1358154.4 0 0 0 1618049.1 1714771.8 2674174.4 3806394.3 2452007.8 2654742.4 2600403.7 3906257.5 2688072.1 2400237.8 1331302.6 2423603.2 2534729.5 3091162.5 10195482.2 2607735.8 2860000.5 2998308 3735616.2 2930254.5 0 0 1630995.7 9139357.2 4341074.2 3181537.6 2925522.7 3241855.5 3003990.2 2229848.3 4246251.7 3133196.8 0 3488584.6 2714503 5839208.5 1732070.6 2432298.2 2776605.6 2171922.1 5659015.4 1259180.2 0 0 3009534.8 752.4029_32.4 - - - - - 752.4029 32.4 4 752.4831_56.4 0 5943048.5 27817931.3 6291464 0 0 0 0 0 594222 0 0 0 0 0 0 0 0 0 2832300 0 0 0 0 0 0 6054028.9 2479983.6 0 4007177.2 0 0 0 0 0 0 0 0 0 7277.9 0 0 0 0 0 0 0 0 4225622.1 5239685.7 2993523.8 3060759 6906956 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8053732.3 6753961.9 0 0 0 0 0 0 0 0 0 0 0 0 0 426503.2 0 6680541 2479743.8 5984156.9 0 0 0 6705250 7997922.2 5284447.7 2279806.5 6201597.6 7915879.9 0 0 0 0 0 0 0 0 0 0 0 0 1320765 0 0 0 0 0 0 0 9588365.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8401572 3974525.6 7277401.7 8498591.9 5531618.8 2158259.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11030383.3 2693945.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4406753.6 2879742.1 0 0 5488694.5 5820330.5 0 0 0 0 5230636.2 0 0 0 0 0 3089912.7 0 0 0 0 0 2221499.6 0 0 0 3807943.3 33110465.7 0 0 0 0 0 0 0 2847359.2 0 0 0 0 0 0 0 2276289.5 0 0 0 4083846.3 4349050.1 5153862.1 0 752.4831_56.4 - - - - - 752.4831 56.4 4 752.561_35.2 78274318.2 87751078.6 68463405.1 81411029.9 90610710.9 102311081.2 67161643.1 47304364.1 91721532.3 46801684 21471399.5 42490255.2 22986256.3 113894957.6 44982984.5 75881218 94687722.8 78105249.7 24580480.3 131652164.4 102494966.7 96363854.4 89351098.6 32005796.6 103201382.2 83321244.7 101706433.4 44720210.8 111945929.8 41611783 90082788.8 110790861.7 81574629.6 84490901.1 121840913.5 35252854.8 35413286.9 74360152.7 65417513.6 70339095.2 71946420 112668002.1 93115667.1 134750825.2 61239798.1 175600201 107989083.3 125882059.9 59960488.9 51800255.7 96461681.3 83789130 91864479.8 97789246.2 74858780.6 73020883.4 84975250.7 66254215.3 73985859.8 107534074.5 74742566.9 56765464.2 92675097.7 71138869 68894324.9 189990508.6 99535925.3 122432519.8 73712226.3 52159187.9 64443390.1 64357027.5 72426084.3 54541101.6 96161278.2 103080900.9 56619407.8 98772979 52564526.3 135822779.4 76592456.7 121131869.2 55090413.4 139112461.9 60404915.2 75484695.3 63401762.5 81380294.1 185784119 42732773.7 172511998.9 42550807.2 70374684.7 67240892.7 111231196.2 53975423.8 48594750.3 59669648.9 66879312.6 73696979.1 77978928.6 68341250.5 84006698 107705503.2 53722339 40534251.8 106388118 63779717.4 59386352.4 134891536.5 81498364.8 96621624.6 65635341.4 75879420.1 69049979.2 72981854.9 70424685.1 64520662.8 84844852.5 95166482.7 57110434.6 60171375.4 79809779.9 75759692.9 80229043.3 52452116.1 11675559.4 97136751 57027627.4 83527825.3 64436339.7 57668812.8 140587259.5 90710195 64916223.9 62757388.1 96039032.5 15516856.2 90455092.7 56310790.9 108816322 99472511 56144764.1 82475493 174253573.9 76938454 172641530.9 174669739.8 120871745.7 91863783.4 63678977.1 48415351.3 28807695.4 62409538.1 34435200.1 57204280.1 35335129.8 62207070.7 47642158.4 69210229.3 109668647.5 71948786.8 61146667.7 60241894 68941383.8 158421968.1 75161472 100249966.2 60045181.3 58431484.2 117722701 49117118.6 67925179.5 94863131.1 43467390.8 78174664.8 64725730.1 54203671.1 116005021.3 101536602.7 72283309.9 153709117 46076760 139939793.1 54122172.2 90384728.5 82459209.2 51102107.9 105424200.4 95452219.8 70714769.5 126207910.2 39459963.9 55773475.7 70288940.8 102875263.8 176427027.6 118559597.9 81014104.2 57790156.3 68148781.8 91519150.7 113275128.9 110673123 105205870 89699565.2 67358050.4 79301849.3 123894046.9 14518278.5 59830830.3 45735153.6 124144321.8 95203081.9 71733963.6 39830521.3 164005814.1 74080519.2 56152061.9 74596702.4 157369023.8 62218675.2 79784813 87056672.6 118067874.9 89755186.3 58562161.1 77783613 59557877.4 83535573.2 62993595.5 94405247.7 78624322.1 60818100.7 15499341.1 28161229.3 63380001.1 163903958.3 25684418.7 94293309.5 75679386.8 116118195.4 85859436.7 60614631 71334615.8 61255289.9 78557613.9 752.561_35.2 - - - - - 752.561 35.2 4 752.7095_54.2 7217187.6 9531167.9 15019730.7 9929658.7 3959901.7 0 0 3689607.9 5353796.9 9828729.1 2867448.2 4823066.9 8485644.9 7634738.9 2261384.3 9303552.1 7886620.4 5964506.3 6358947.7 0 8027120.3 4855749.3 0 2505318.2 3325589.8 10078546.9 11049222.4 7579645.7 0 7729094.6 0 0 4851218.5 8564252 2316662.4 5759944.2 3790134.3 4040859 12836657.5 7683750.7 5847254 9319247.1 11881386.9 8636813.3 9293269.8 2113645.3 4938589.9 4835318.9 0 6740951.7 0 2195350 6899037.5 3728015.7 5136395 13194281.6 7163895.1 7668098.2 7785608.2 10860048 5460647.7 18650249.5 7603627.6 8620536.4 5118100.2 3248751.7 3763134 7246916 9258513.3 8722978.7 3202556.6 6588064.1 4735345.1 5787720.3 0 11650546.7 4801925.7 10787062.9 8236820.9 8094082.3 5700767.8 4755249.7 5683749.3 5887719.8 8711699.2 10784933.1 2462160 5181341 6850808.4 5398525.1 4121910 9317085.4 8086889.5 6859438.9 5396519.3 3204798 0 4266988.4 7229738.5 3654206.1 0 4324814.6 17227388.3 6985303.9 6456333.4 6684049.5 11402317.1 5994998.8 0 0 8530056.3 0 6160967.5 6395820.8 0 6151668.5 9258943.1 7921392.9 6158038.5 5603354.2 6146728.6 9781073.9 6133292.9 10151396.2 2923718.9 5395787.1 0 15528657.3 5352957 6281068.5 6119744.7 3879463.7 4808550.1 5033699 5791810.4 3953551.5 4297367.9 0 3607503.3 0 3552661.5 0 6320348.4 8604036.2 4097066.9 11639103 0 0 12817682.7 1770258.1 3293080.9 0 8045864.8 0 4022129.4 4622585.4 11293727.6 9297439.4 6132315.8 4901057.7 1496720.8 3775818.5 0 7572538.2 7356759 5236122.2 7878821.2 12492326.3 7510651.7 1825215 7389449.8 6638223.7 6368560.8 0 6242400.7 5341911.8 3947786.2 13791044.3 7874397 9385529.1 11022229.1 7725924.8 10173373.6 8281853.9 0 0 6455472.5 7879957.1 7362762.2 1770768 5282184.4 6501862.7 4751699.2 6862854.4 7104167.5 9270295.1 0 0 0 0 8935957 0 6773329.5 4800765.3 8777381.7 9181046.3 7903114.5 5366098.6 5757005.9 9276659.2 4477892.5 0 4075656.2 14869184.2 3948533.7 6213968.5 7017238.2 0 5267415 5162802.8 0 5845541.3 8089796.5 2101674.6 0 6234689.3 16840992.7 3317019.1 6139042.7 4527281.2 0 5216588.8 6833449.8 6347893.1 0 7430488.4 5378629.3 10742389.5 5210063.8 4329830.4 14522911.2 6531490.5 5067445.5 10954027.1 12194927.9 0 6904043.7 752.7095_54.2 - - - - - 752.7095 54.2 4 752.9287_53.1 11453464.1 16137186.7 15110850.6 11626585.7 5560598.8 4608185.2 4555813.9 3164514.6 3848598.2 7427680.5 8088017.1 3393920.1 16326784 6265403.2 3965709.9 2665154.5 2403987.4 5223664.5 7246404.9 2745650.8 2914462 6498742.5 5801486.1 3122249.9 9257250.2 7923238.7 17373367.3 9357308.6 7765658.2 9864885.7 3616496.7 3945497.1 3640316.7 6748041.2 4921317.7 6087278.7 3344142.4 3592253.5 3643267.2 8337850.5 16257746.3 7631142.2 9336712.7 9336466 6237130.2 4332102.4 15520590.1 8233319.8 8737659.8 15811023.1 6730498 1872223.3 1536248 2920361.9 2312944.3 13764579.7 10664204.6 12217654.3 15621481.8 13710507.3 5498334.1 3923725.2 0 6329987.7 12367960.2 7645393.8 3804597.6 10583090.5 12653495.5 0 0 4457903.9 5233906 5075983.8 8049019.4 0 6530573.4 5014158.3 3383553.1 6714220.4 4647409.8 10438677.6 0 11699229.8 3192763.1 7345685.4 5585366.8 5280314.9 5735357.5 6717448.4 4492317.8 3708062.7 8526425.8 6391260.2 2896596.6 8037731 15198011.6 12783639.5 18933448 0 9758357.9 11665506.1 17817203.1 3427420.8 9400134.2 16062421 0 5196869.3 14665799.5 3550062.8 10203088.6 7739825.3 8304891.9 3492972.5 5408651.9 4001435.6 13310294.2 8985003.6 9873668.8 10718085.9 3656178.9 5721954.9 5782792.8 3205581.1 5123074.2 9872576.4 0 7339646.5 4713796.5 8831290.4 6742733.3 10724838.8 8431434.9 5241206.1 7749388.7 4528572.8 3978604 0 5655084.5 2834086.1 5461826.1 6113508.3 5947621 0 2117662.3 0 388994.1 6863467.2 11415788.6 6240135.4 0 7637208.3 9125957 12072771.2 0 2691788 6849698.4 2781389 7154951.7 5121984.7 2801392.3 2234335 8246284.6 4608227.9 20486229.5 8228154.5 3062782.4 3056059.2 3462000.6 7081186.1 3624834.9 6827123.9 8875669.1 10528388.5 18683153.6 10058380.9 5389364.7 7434696.5 2751370.5 0 8084633.6 3063973.2 4861054.3 5545440.5 0 15253162.4 7955792.4 4288954.7 7980411.9 16316074.2 6546554 0 8697933.3 0 7742890.8 6573645.6 8397636.4 0 9884883.9 18708613.9 9776126.2 17263090.6 0 9945277.9 8914301.5 3509916.3 7796881.5 9839808.6 0 3465775.1 6363270.4 0 0 4207586.7 3300258.3 5406760.9 11591468.8 5169338.8 9816611.8 5944577.3 3352112.9 5842464.7 18660227.5 3296004.9 13760501.3 5955520.3 10310736.7 8290754.8 4940444.1 9849346.6 3393592 3888820.6 5774744.8 10310467.7 904653.3 4921081.6 7324469.1 6068957.6 6694265.3 4393887.8 6750217.4 3276637.2 5936744.2 18435763.1 8735769.8 8630074.4 6035471.1 752.9287_53.1 - - - - - 752.9287 53.1 4 753.4085_31 635639.7 0 0 0 1031136.7 0 1428628.4 1695953.9 649398.2 0 0 955036 1205304.8 1002045.7 0 1304118.5 901511.2 0 0 864760.2 0 0 0 0 0 0 0 0 865983.5 0 896940.1 0 0 0 0 0 1091764.8 689535.5 1238546 0 1128628.5 0 0 0 0 0 841221.1 0 0 0 0 0 0 0 0 0 876469.6 1384146.1 0 1063178.4 0 0 0 0 817403.3 0 0 1099801.1 0 931168.5 0 1410449.2 1158876.3 706793.2 0 0 863013.8 1051977.5 792866.6 0 803411.4 993509.4 0 871791.8 1202540.6 872130.6 1204767.9 882981.3 763094.7 0 0 992532.9 1111460.2 0 0 1580020.3 0 0 0 0 0 0 0 0 694358.4 1522746.8 500284.6 990296.5 1832917.1 1421165.3 1262045.1 660583.1 1101752.1 975577.3 1000230.3 1028809 875905.4 0 740549.6 942449.6 0 1385326.1 1055730.8 0 0 1248298.2 0 897708.1 749711 1201232.4 1172261.3 1123560.1 1024204.8 994383.3 1433187.1 732303.9 1109381.4 0 974986.6 1358081 1242546.2 1077932.5 2138829.4 1275629 808353.9 1293046.5 0 0 0 0 0 0 0 636250.2 0 888180 1058475.8 1165114.4 998348.5 0 762786.3 849046.4 753855.6 732065 0 0 907677.1 0 0 1175573.6 2134777.1 1221622.4 1470108 0 0 661260.3 1068965.1 1267586.8 787863.3 1417452.5 1363329.5 1514362.7 1568384.6 1072753 1515082.1 1349906.2 1017047.1 1186450.7 763954.4 1069225.1 1146014.5 860726.8 1391938.7 1348670.3 1052102.1 936369.1 0 0 0 0 0 0 631335.5 0 976523.8 1112993 0 1040222 1100661.5 0 1084207.1 1027874.2 0 2034558.4 1213010.1 1290221.9 1018696.6 1058437.5 1163572.1 1165234.6 0 1281529.9 0 0 658236.6 1433363.3 1053599.2 1157446.3 1143664.5 1076332.9 1160643.1 1016298 1504605.3 1485146.1 0 1623892.3 1096133.6 849896.2 0 1084264 952251.1 808305.4 1279370.5 0 0 585308 1981540.4 753.4085_31 C06977;C08021;C13444;C17922;C18410 Enalapril;Remifentanil;Estradiol benzoate;17-beta-Estradiol 3-benzoate;Scopoloside II;Etofenprox 2M+H;2M+H;2M+H;M+H-H2O;2M+H Multiple InChIKey=GBXSMTUPTTWBMN-XIRDDKMYSA-N;InChIKey=ZTVQQQVZCWLTDF-UHFFFAOYSA-N;NA;NA;NA 753.4085 31 4;4;4;4;4 753.5641_30.3 30241348.8 29443492.4 21502284.8 30331694.3 26254846.9 41262724 17202262.1 10116822.9 24218787.5 15653606.2 9089607 11719041.1 8779986 40514018.8 11808600 20423107.7 27238739.3 20303183.3 9995832.4 40675617.6 43450977.3 35664373.1 28657889.9 12419919.7 34152008.7 32770419.1 38906434.5 13284003.2 47860720.2 16009960.6 26397817.8 38527860.7 23580111.1 22693228 47934653.4 13824931.6 16319901.5 24003815.6 22054542.6 17242871.7 29749443 44051223.9 36597820.9 54591835.9 24759611.5 64297497.9 44439710.3 44574306.4 22559007.1 17266301.5 31501201 25700545.7 39907467.5 45537542.2 21914686 24524577.8 28239722.8 18758371.6 22182554.8 45938906 27374614.1 24065488.9 33530923.3 25150040.8 26116110.3 63505593.1 36421473.3 45380023.7 25816733.8 17248339.8 21418571.7 22285192.1 24886251.2 16703023.8 35669832.8 36337141.7 15250939.8 35970683.4 16890720.1 49786613.5 15720246.1 44808788 23437217.6 43693666.3 16380080 33033295.3 21059165.7 23580849.6 53583283.2 13238799.5 72560961.1 11626496.6 19419400 22264384.1 47105607.7 14190457.4 14177317.2 20969939.6 24568136.6 27188080.7 23207796.8 22424210.4 29707799 42596529.1 17521905.6 11030285.7 31618842.1 17558547.7 16866443.5 53203888.6 22496469.2 31980584.8 18419055.7 30070668.4 23905302 19942247.3 27638648.2 20062493.7 28039776 37533873.8 24003092 21242409.9 27138501.4 29127526.8 27351003 16141019.8 2897893.4 28408686.2 19240953.4 24769859.9 20367802.9 19286470 40290962.1 30132673.9 21076997.4 17216998.1 38955911.9 0 35604288.4 17574911.6 32659870.3 29713869.1 16696291.1 31979181.9 61639661.6 26957155.3 65621795.5 72997670.5 47336895.5 33180446.9 23593400.3 17093273.8 7563726.4 16822484.6 14053316.5 26803780 9299534.2 23714775.5 11695665.4 23946460.7 31874486.9 22397989.2 14420666.1 13116356 20771372.1 52700936.4 30270036.6 29125998 19300503.6 24330136.1 39169444.3 14410304.2 22349102.6 43556029 16895453.6 23347710.5 18879129.4 22224088.1 41962019.4 28436604.3 21716736.2 56471908.1 13200967.4 49055877 18610401.4 32824891.4 31422660.1 16820930 34620964.5 41522589.1 22367220.6 52469231.6 14496267.7 17534987.2 27913426.7 42835681.2 66049090.8 47303890.8 28163739.9 22258069.8 25930311.7 32978554.1 37452298.3 40998459 38269191.8 32913982.4 27578360.9 25523695.7 44728463.8 0 10054645.7 17495949.3 53536233 34123866.5 22319836.8 15747059 61238545.7 28396556.3 18555991.9 22646516.2 60492176.9 18000176.2 24606792.5 21168320 37503536.7 37494854.4 18567725.5 22147931.4 17256209.1 23343551 22895732.5 29609285.9 21473812.5 20127179.5 35424.1 7776217.5 23275613.1 59449847.8 12466867.6 27977609.3 19115860.6 41316712.1 33373985.3 15783338.1 25475591.1 19446421.5 21425350.2 753.5641_30.3 C20692;C20695 9-cis-10-Apo-beta-carotenal;all-trans-10-Apo-beta-carotenal 2M+H;2M+H Multiple NA;NA 753.5641 30.3 4;4 753.6705_54.4 0 1792709.2 3535045.2 5563030 2315479.4 0 1621985.7 4316555.4 10724184.4 2686135.2 0 3306052.3 3880510.5 3625207.5 6875747.8 1280930.9 4420834 484593 2786118.9 710524.5 4935327.3 0 4069556.6 4264412.5 2705970 0 0 0 0 3276986.2 2830581.2 2907374.6 6308065.3 3441206.3 4401382.5 8303675.2 3753628.7 3142631.4 1047735.9 0 4171410 13066737.8 8700802.8 0 2610632.9 10720689.6 0 1405899.1 4175858.4 4662343.5 0 1387025.4 0 17378085.6 2496248.6 5988694.5 3400798.3 8384377.7 0 4130746.4 9807758.8 3501379.6 5543880.7 4993107.5 3095410.7 2976455.4 4197466.6 0 2009164.9 1357558.4 2918639.3 0 4611154.4 4611812.2 0 0 0 0 1652132.8 3386929.3 2335929.8 5894839 2382307.2 2765600.9 0 4840438.9 2924059.6 2001103.8 4732291.5 5508051.7 4613948.7 0 5163317.4 5522174.7 1368657 0 1690886.1 0 2877920.6 0 0 0 0 0 2339738.2 3914533.5 5402463.9 4414395.1 3983733.3 2359107.3 5935052.4 3640435.5 3664017.8 2507764 0 2272605.4 3102712.6 6794733.9 3292929.8 2184813.5 1994113.7 2675474.6 3251347.4 4022358.6 8695958.1 2235515.4 0 5141457.7 0 3284712.2 4059558.5 14775780 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56069901.6 14159382.6 55627273.6 64388709 43085964.4 17288331.2 37416414.8 15238595.2 25316358.8 21847277.7 34989519.5 38167760.9 36552901 18573113 20170449.2 30293939.4 21476368.7 40657543.9 43251539.8 45429844 30855358.3 18770930 32013992.2 33243511.6 34266423.1 33364650 757.557_36 C12967 Tocoretinate;Tretinoin tocoferil M+2Na-H Unique NA 757.557 36 4 757.6197_37.9 7317533.4 0 13937500.8 0 0 11376916.3 0 12782458.7 16296192.4 23359678.3 24621395.7 12999211.4 4558490.3 0 16834987.4 37511043.6 0 8660821.4 14009407.5 0 49450072.5 14913401.7 0 19477023.1 0 0 21202247.1 22213820.3 20409881.9 31552172 15960275.4 0 0 12004059.4 0 19754422.2 18797801.8 0 0 14689916.4 3183480.1 0 21460175.6 0 455338.9 20650483.7 0 0 0 11471650.2 0 15377496.9 12094811.3 9166474.6 0 14997028.4 0 0 7595901.7 19783405.2 0 0 36916037.9 0 0 11503834.2 19266805.9 0 11998081.6 0 10158962.3 0 0 28725912.1 0 14349505.3 0 10357790.9 16212475.2 0 0 64078584.1 0 13777054.5 15816157.7 13667228.7 18181152.4 16029641 0 13572439.4 0 10964048.7 9550956.4 0 11411528.7 13824867.8 0 0 15442506.1 0 10245572.4 12016955 47506735 43966378.6 28783396.7 18678939.6 11608959.6 0 0 0 0 0 0 11178336.4 0 15148485.4 12850870.5 0 0 13326929.5 0 12158996 13644929.5 0 11443519.3 0 0 11491942.2 0 0 0 10296949.7 0 0 8958164.1 17829378.2 6465408.7 0 0 0 0 0 0 0 8664344.8 0 61254736.1 12244813.6 9725852.2 0 12073608.7 0 0 10219725.3 0 0 0 0 0 0 0 0 0 0 10372820.2 0 0 39138461.3 0 0 0 7617546.9 0 0 13420129.5 32520558.8 0 0 9458705 0 63645228 0 0 10226325.6 0 0 0 10932828.7 7951765.3 13008751 0 43339216.6 9018032.9 19158233.3 12563652.6 0 11497170.6 7418819.3 0 0 63106140.9 49060397.7 35526491.9 13174567.4 0 0 0 0 0 11422637.8 0 0 13232455.9 0 11968981.6 13060299.2 12003137.6 28510628.5 10655371.4 0 0 12401095 11226580 0 51695235.8 45213168.1 0 11030928 0 0 0 12950675.1 0 30076708.6 8175938.4 0 12362635 0 0 0 8507469.3 12011185.7 12199773.9 25272156.1 10625425.2 8015069.9 10968482.8 757.6197_37.9 - - - - - 757.6197 37.9 4 758.1868_36.5 3000164.4 4463096.6 3391221.6 3632304.5 5446792.2 5368404.5 4984642.5 4625527.7 5011953.8 4732927.3 4390152.1 3558344.1 4110827.8 4011171.7 4687045.7 3831129.1 4976473.5 4428767.9 3906991.6 4214810.4 4695732 6408504.9 5216718 3010781 4209468.4 2869413.6 2584990.6 3862107.8 4607380.8 3658935.1 3350607.7 4223937.9 3601894.6 4164138.3 5050701.3 3519843.1 2512594 3373926.4 4396052.4 3261455.4 4613153.1 4149487.8 4225717.6 3798322.5 4471992.4 5634828 3121490.4 4956602.3 2862181.1 2893422.7 3717876.5 4117095.4 3145096.3 2816310.9 3378652 5324267.4 3565343.4 3406787 4938027.3 3039840.7 3638696.1 3749911.4 4915837.2 3088033.2 3386756 5076006.3 3644403.7 4074169.4 5004475.1 3636863.1 4117416 3922966.8 4156262.9 3864952.2 3423854.7 3319076.3 4174687.8 4715382.1 4000043.4 3657597.8 4235164.3 3577927.6 6752080.3 5243657.7 4148252.2 4315618.6 4338400.5 3790690.2 3966829 4986917.6 5294883 4424205.7 3331073.6 4972839.6 6362188.8 4086347.8 4102147.1 2994843.3 3154363.1 3800096 3625790.9 3099084.4 3509583.4 3960288.6 4728859.7 4428236.5 4748875.1 3532706 5741998.1 4869115.2 5417324.9 4832032.5 5218852.4 5844950.9 5071726.9 4383486.4 3131932 4789519.4 3631690.4 4536423.7 3412778.4 4142150.1 4978570.6 3769522.7 4069308.5 3613923.3 7417812.8 4210247 4434218.9 3918041.3 4252501 3567559.5 4781624.9 3976568.4 3973605.3 3517952.2 4399413.1 2142061.7 3695213.5 4580461.7 3427822.8 3221169.1 3256076.2 3620548.9 3540510.6 4980800.3 3905323.7 4379309.2 4447429.4 4576344.3 4593539.9 3280167.9 4189850.5 2606307.7 5784567.2 3169973.3 4793358.1 3722088 3786898.6 3184904 3872150.4 4509894.8 3634548.7 3762459.7 2874552.8 5862509.3 4939260.6 5445273.2 3838917.2 4885748.7 5146971.3 4533522.5 3163219 4034557.8 3621396.8 3026711.6 3575332.5 3222250.1 2705296.3 3158458.6 4183789 2373741.1 4635002.7 4192988.9 4494970.1 4156754.3 3601071.8 4432981.6 3103524.5 3813558.8 5116691 4441795.6 5138015 4458624.4 4627471.1 3683367.3 5373008.1 5329955.5 3817889.7 3476540.8 3407642.4 3835197.5 3946106.7 5869271.9 3850387.8 4420097.9 5155411.8 3942531.2 4112266.3 3617669.1 4504714.2 5414505.6 4688143.9 4611133.5 4682886.8 6013083.2 4826919.2 5885656.1 4449599.7 5072817.3 5359546.2 5861052.9 3570751.5 3627444.5 4575802.2 4496793.7 4037770.8 3327014.9 3520291.5 4421152.8 4613852.2 3574611.8 3353400 3722207.3 2716662.3 4280423.6 3319082.2 3929360.7 3509005.4 3709073.1 3050790.9 4241721.6 3593864.4 3281440.9 2629892.4 3281843.8 2905290.3 758.1868_36.5 C01080;C12478 Reduced coenzyme F420;Coumeroic acid M+H-H2O;2M+ACN+H Multiple NA;NA 758.1868 36.5 4;4 758.3778_66.7 5742609.4 5647658.4 4114713.8 9993406.7 8847897.6 3414793.1 3531650.3 13494859.7 2715186.8 2594419.2 1949448 1905777.7 3759765.1 3399023.7 3177098 3462825.2 3552232.8 3518893.7 1687571.9 4766281.6 4024420.3 3978666.9 2544675.4 2801821.1 3194973.7 3918785.5 12037482 671014.6 4469932.5 4635541.7 8354223.6 4366177.3 2841679.2 1347353.6 3161811.5 2429832.8 4236528.1 3310596.9 3307354.2 3233301.4 1457473.5 1630161.6 3113565.7 3553299.5 4630167.5 3102127.7 4233731.5 3687891.6 3714339 7154473.9 4959124.1 4273676 8166660 12384624.7 3530655.1 3017840.1 2978531.3 3380731.5 1971309 4478804.9 3604568.4 4490960.6 2745410.1 4982644.7 3481965.5 11052511.4 4142785.3 2097335.4 2223353.3 3452939.4 2243662.1 3449166.2 3183742.8 8241555.9 3112204.1 2667660.7 2618563.9 2928729.7 4082814.7 2834596 4666822.1 2415734.1 2707241.1 2296240.5 2020675 4571919.8 3059040.1 1314836.1 4900401.9 1691753.3 2523969.2 4658016 5355901.3 1981156 4998494.8 3940226.9 3546848.2 3235302.8 10174244.7 10554866.3 5137295.6 3435470.8 13553654.2 3093537.3 3438407 2835424.9 3156777.3 4412488.5 4029454.9 3583520.2 3187233.8 2725152.5 4760702.3 3645458.1 2544059.5 2489820.4 2635727.6 2264955.3 2433028 3574896 3613339.2 4483190.3 4831418.3 3350532.6 2844278.7 4399320.6 3485311 4450645 2176168.4 3433259.2 2419281.4 3083332.1 4193163.2 4269213.7 2837057.9 2534022.9 2405937.6 0 3934521.4 3259064.7 5153123.7 2612190.5 4417009.6 3727813.1 4767745 4047329.5 6641123.9 13186615.3 8173920.5 5622303.4 8407390.9 4480253.5 22675197.2 2942133.2 3042354.6 3303642.7 3553337.4 3567137.4 3480512.1 3838558 3328709 3564437.1 3284625.7 3361762.3 3592397 3266540.4 3644732.4 3677684.3 3628805.3 3500230.1 3479718.5 3439557.4 3176717.8 3539222.2 5304456.2 3612027.3 3864922.5 4002194.6 3377910.5 3533539.4 3847629.3 3108944.4 3702439.7 3280809.8 3951324.8 3854667.9 6927604.8 3410159 3105063.1 3577025.4 3789532.2 3705108.8 5370881.2 4261426.9 3137930.2 3196450.5 3485720.8 6277502.6 4199311.8 4271906 11878970.9 2755331.2 3450486.1 2506545.9 2694965.4 2849718 5451520.5 2803162.4 2171337.9 2673088.1 8939246.1 3467361.6 2520167.1 7001508.8 3983088.4 2851220.2 2352223.9 2591713.2 2517159.7 3094216.4 3366547.1 3279606.4 2910984.8 5317495.1 12266920.8 3190280.3 7287846.4 5527337.6 2500984.3 2935134.4 3047567 3180783.9 2448990 4665658.5 0 3332951 2739447.2 2655883.2 8391691.6 2796413 2839868.7 3981227 3017922.3 2904028.9 4659783.7 12325510.4 2851380.1 758.3778_66.7 - - - - - 758.3778 66.7 4 758.5181_56.6 0 3402166.5 2649956.6 2448743.1 1025718.2 1138585.1 0 1261123.8 0 1074476.6 0 0 0 0 0 1901637.9 0 1641500.8 0 0 0 0 1469226.4 1291280.1 0 2744168.8 4024984.6 2044148.9 0 0 0 0 0 0 0 0 0 0 0 0 0 1485934.4 0 0 0 0 0 1177162.1 2670629.4 2773638.7 1907635.4 2622814.1 2196992.9 2590418.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1909792.5 0 0 3949808.5 1697366.8 0 0 0 0 0 0 0 0 0 0 972854.7 0 0 1338183.7 0 0 0 0 0 0 0 2381735.7 2684643 2983941.3 3364412.1 1782963.1 3244962.5 0 0 0 0 0 929361.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1968863.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 684589.2 0 2288806.7 1862881.5 2334062.9 3937197.5 2734063.7 2318914.1 1288055.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2415103.9 0 0 0 0 0 1395414.9 0 0 710442.5 0 0 0 0 0 0 1279696.2 0 0 0 1011478.5 0 0 2582312.2 2152433.8 1958316.8 3002825.8 2239685.1 4022345.7 0 530650.2 0 0 0 0 0 0 0 0 1755250.2 0 0 0 0 0 0 0 0 1987574 3460388.3 2432399.4 0 0 0 0 0 0 0 2110498.5 0 0 0 0 0 0 0 0 0 1283296.6 0 1908345.3 2180829.9 2665874.3 1581012.2 758.5181_56.6 - - - - - 758.5181 56.6 4 758.5528_49.8 3437287.6 0 0 0 0 0 0 4758491.5 809246.1 0 3740545.3 161326.8 293683.1 2563318.6 141774.1 3193639.2 0 0 0 253573.1 536352.4 3517177 0 3991406.4 0 0 4378350.4 0 3713404.8 133210.4 241123.8 246085.9 0 0 4237860.7 4178037.5 10852704.7 1734529.9 0 0 2039795.6 0 1744883.1 3113838.5 0 2274202.4 1280052 0 0 0 4333134.2 0 5057103.1 3607083.4 5775030.6 3923608.4 3022610.6 645481.8 731064.3 1766148.2 2412184.9 0 2769855.2 1598309.9 1633009.1 3545448.1 2152343.1 2373411.8 654983.5 3694405.9 0 2733280.1 3348177.3 2370262.9 0 15520426.8 696686.4 2415073 722995.8 3743176 0 674415.4 792585.3 857070.9 2063938.9 2738572.3 2272721.1 742184.9 797497 2652965.9 893101.8 0 2505751.9 630062.6 0 1497650.7 947159.8 3776135 3455041.8 0 5040090.4 0 5900905.7 1862193.6 3262494.4 523213.3 3149370.2 2315355.2 3936515.6 505551.6 233716.4 3180064.8 1826580.2 6975206 0 549430 615954.6 1057831.7 1812954.7 397684.6 615119.9 1146943.2 755929 0 633925.9 2204904.5 6811276.3 1019320.9 490045.5 720183.4 2193175.8 2722189.6 2508958.2 4554706.6 2308427.8 3359569.6 1975045 4419360.2 3213627.1 2051604.6 2004106.3 434586.2 636461.9 2082816.3 0 5721702.2 0 0 0 3570215.3 0 0 0 1763062.5 12750264.8 680112.9 2465142.6 2632914 2778027.7 1576412 3615851.5 2788207.4 2680946.6 384270.6 278797.2 2242640.7 3088244.8 3759990 2215339.2 315742.3 4117342 1280702.7 4009643.4 3646998.9 0 8621103 0 2171726.9 1083573.2 0 3898730.7 0 1817574.3 809261.9 821161.1 807036.9 2935918.5 0 0 2261296.3 3156365.9 342050.6 1320228.5 2237509.6 1537846.7 1412940.1 0 0 0 7505562.8 0 11546788.3 2811604.1 0 1776244.1 1251832.4 779940.9 1455547.3 1960303 2209676.4 609500.2 4246374.5 0 661698.7 754001.5 3319719.4 702909.6 594188.2 1756986.8 9630391 1960761.3 2485965.2 2940737.3 2654330.1 720458.3 2602981.7 0 1762422.2 2824836.6 846689 6804698.6 2533313.5 1993964.3 5009215.9 0 814765.2 3075535.1 1465939.2 890099.7 785646.5 1738838.3 0 1751299.4 0 0 0 2040373.6 758.5528_49.8 C15106 3-Oxopregn-4-ene-20beta-carboxaldehyde dioxime 2M+ACN+H Unique NA 758.5528 49.8 4 758.5696_39.2 2872787737 3623637222 2844236409 2977063471 4196776149 4335620231 4000488971 3751327259 4039303310 4218711494 3695270488 3268944643 3321779488 3604101656 3755825825 3417433656 4585407133 4065104716 4033105225 3679487070 4619561365 5224955804 4514938399 3130726430 3884473544 3039259523 3012467657 3949449773 5203282997 4791689250 4037928449 4513077347 3896065720 4370947279 5606711709 3830155091 3163723108 3454241617 4074150407 3816193524 4148261542 4103637773 4329553873 4152560076 3870820470 4459914434 3294798855 4791879426 2889708840 2884795699 3611807506 3999003018 2954182963 3104137092 3337421502 4872847823 3838746369 3638056568 4832145473 3271864241 3773233965 4066317810 5197855624 3532679774 3539501822 4758049487 4193652006 3893211771 4637651872 4488225643 4469518633 3972058870 3798248308 3591384756 3099955742 3051765193 3887302122 4021071467 3696814002 3752606799 4075281908 3896660609 6059724739 4772301105 4085179257 3475963423 4089771253 3660309370 3496767814 4553625544 4408798416 4091226896 3290418456 4338515366 4907733411 3901629769 3682708947 2811631404 2923629703 3283045970 3695225642 2928809958 3074934092 3395694869 3967518257 3731516464 4217852929 2773643107 4889166833 4228659225 4479478120 4267201796 4048953197 4791251780 4382755122 3393798347 2918408306 4183492843 3068396251 3714919751 3463985579 4087972120 4297231517 3201272070 4346547973 3650847653 6488248616 4156527400 4343678657 3840796647 4056444517 3543469440 4201654466 4331717344 3894625650 3603298375 4504209505 2330462699 3780842352 4627818346 3624544784 3522763317 3497226506 3942019579 3923713042 4097767036 3728474842 3815844990 4200651988 4472065496 3880176787 3031772408 3997134547 2581684155 5392575147 3714741291 4068935772 3674529217 3439241482 3666145698 3362620749 4465058339 3861052838 3496715421 2776486825 5674202235 4449346867 4857265890 4094312116 4436284057 4374437062 3992695920 3008028024 3563916980 3265148955 3236351962 3368249449 3095255475 3046822250 3339169999 4299793904 3325743365 4501404182 3817962879 4340896588 3690593953 4208544663 4163753185 2991310401 3608901551 4447914647 3823936797 4561656654 4014502615 4181408747 3726011523 4440621974 2994774113 3719085473 3332931184 3014764092 3092360088 3727184583 5145039889 3796009466 3733655970 5085357904 3609824757 3650775324 3264382616 3822760081 4394689078 4761074443 4193455618 4055146742 4622290488 3809826624 4643554755 3612791864 3651274099 4279862629 4739099274 3039285185 2928630981 4231494971 4267419912 4395004728 4121086218 3763006348 3879894203 4659329034 3869545242 3867703549 4121260571 2264601145 4656383194 3641525311 4674005836 3923706639 4110609653 3478607699 4933484300 3775973422 2901768551 2920844088 3186940597 3423404152 758.5696_39.2 - - - - - 758.5696 39.2 4 758.6272_54.2 0 0 0 0 12171992 3715465.4 2556657.5 0 0 0 12959530.9 6179628.6 0 0 1579627.9 0 1719347.8 0 2717199.8 0 1922142.2 0 0 4547544.5 0 0 0 3155407.5 0 0 2053083.9 5587357.8 0 0 0 0 0 0 12578949 6011020.7 0 0 0 0 0 0 0 0 0 2668898 0 0 0 0 0 3832164 0 0 7969095.6 0 0 1078247.8 15780412.1 1022597.9 3058596.6 10820844.7 0 0 0 3174002.2 0 0 0 8229554.9 0 0 3203343.5 0 3959664.5 0 1436336.9 4717017.1 0 0 4952863.4 0 0 0 4345475.3 0 4629051.6 3651035.4 0 2710305 0 622858.1 0 0 5218889.2 0 0 2533996.2 0 0 1900377.1 0 3022924.3 2736879.3 0 0 1966396.4 0 0 0 0 0 0 2887680.2 0 4220148.4 0 0 0 1423500.4 3925984 3236213.1 0 0 0 0 4205105.3 18593865 0 0 0 5133556.7 0 0 0 0 4500662.5 0 4282402.4 2285251.2 3509886.6 0 8871975.2 0 0 0 0 0 4505644.3 2144120.5 0 0 0 2551646.3 1807833.5 4274298 0 0 0 0 6764635.1 0 0 10737813.5 11131336.9 2396641.2 0 3744826.9 13289969 0 0 0 0 2361200.5 3962963 0 10642520.8 0 2400240.6 0 1352333.5 6032041.4 0 0 1718845.7 0 0 0 0 10741857.4 0 0 0 0 955233.3 0 0 0 0 1137555.6 0 0 0 2622022.3 0 0 0 6029157.2 0 1604737.8 4872948.5 0 0 0 4985158.6 0 0 0 0 0 0 0 0 0 0 4893044.2 0 0 0 0 0 0 0 1344773.8 0 6855477.2 2633656.2 8549560 0 4340367.2 0 0 0 758.6272_54.2 - - - - - 758.6272 54.2 4 758.8803_66.4 0 6077362.6 6009835.8 5820040.2 5667174.9 734630.6 0 6451228 0 0 0 0 0 0 0 9241274.3 3809499.4 4167277.2 5332866.2 4521932.1 5955827.7 7706111.8 0 0 10519464.8 7357468.6 6571587 0 0 0 7189373.7 7279976 4757972.5 0 6816244.2 0 5625573.7 4468305.6 0 0 707829.3 0 4745317.2 0 3323636.7 0 5674984.3 0 5175355.3 6494735.5 6759042.3 2973025.4 0 3827090.7 0 0 0 4378446.1 0 0 5387139.1 0 0 0 2145878.6 0 6802096.1 0 0 7153162.8 4148201.6 6925013.5 5930553.5 0 6633112.5 0 0 0 3920734.9 4345786.5 6363039.3 0 7676511.1 0 0 5356663.5 6059258.1 0 7040577.2 0 0 7457389 0 0 3305638.9 0 0 0 4845917.4 12737571.7 4237971.9 4390053.1 6358605.6 0 5834697.6 4613292.3 0 5585784.7 5746096.3 4565430.9 0 0 5799053.3 0 0 0 0 0 0 0 0 0 0 5335738 0 6802874.7 1932590.2 0 0 5956992.6 0 0 5784514 5820233.5 0 0 0 0 0 0 0 4255245.7 0 10688080.4 0 0 11156717.4 12311108.3 4502930.1 2490870.4 0 8425333.3 0 0 3787152.7 5998479.4 4871877.5 0 0 0 0 4080194.6 8724118.8 0 3541602.5 7549644.8 5844983.6 3599398 6681255.8 0 0 0 0 5756523.8 4195530.4 0 10731468.1 0 0 0 4931590.9 0 0 3739328.8 0 5066861.2 0 0 0 0 6375716.3 0 11017737.5 4983567.7 0 0 5359940.8 9594913.8 3233347.3 6026816.1 4872881.1 0 0 5471255.8 0 0 0 7375853.7 0 9617864.3 7322034.5 0 5065368.9 0 0 8505864.2 0 0 2851707.3 5605722.6 3568461.5 0 5965637.5 0 0 0 0 0 0 7384105.2 6266410.9 0 3212084.2 0 0 0 0 0 4544361.5 0 5018867.2 4969578.5 11374469.5 4840601.9 2811368.2 4694114.1 3772954.1 758.8803_66.4 C17806 Clematichinenoside C M+H+NH4 Unique NA 758.8803 66.4 4 758.9016_65.3 0 0 30870556.6 0 0 452246.8 4992362.2 0 0 0 5967917.6 5894291.7 23402509.8 0 21933642.8 0 0 0 0 0 0 0 7195112.3 6959636.2 0 0 0 5444917.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18452661.8 0 0 0 0 0 0 0 0 0 0 0 0 0 5300167.5 0 23873613.7 29886607.6 6594307.1 0 4309906 0 0 4332222.5 5198846.6 0 0 2504621.4 0 0 3099934.3 0 0 19975628.9 0 0 0 0 0 0 7269727.5 0 0 5860870.7 0 6166902.2 30069333.3 0 0 5816303.2 0 0 17963756.6 0 0 0 0 0 0 7493843 0 22731955.6 0 0 0 0 7086484.6 7742155.6 0 11884648 6687330.5 5787708.9 0 8030675.8 6918107.7 5506577 27741736.6 0 11783895.8 0 5308548.2 0 0 6055188.7 0 0 0 0 38374294.3 39721878.7 0 6550286.9 22721886.5 3150888.9 15363490.5 6491387.4 0 0 7265739.1 0 0 6269551.7 5308690.6 5426817.5 0 0 5891564.2 3820266.5 6501933.4 23272694.3 2097428.6 0 0 11379644.6 0 23282890.6 6217697.2 0 4354691.5 0 1715778.8 5571758.7 0 1709555 16508746.4 26031588.3 6515578.2 28684832.1 0 0 0 0 0 0 7213647.4 0 0 0 8705930.7 0 0 0 7039740.5 0 0 16624035.7 0 6652704.6 0 10441801.5 0 0 0 0 0 0 0 0 0 5695526.3 6169044.3 0 5706254 0 5308665 0 0 0 0 0 0 0 5237072.6 0 3177258.9 0 2946840.6 0 0 0 22250342.3 22154606.6 5147427 37746077.6 6042054.7 25327149.6 22849249 0 9919774.5 12363452.8 0 9054659.2 0 0 0 2900618.7 0 25117203 0 0 0 0 0 758.9016_65.3 - - - - - 758.9016 65.3 4 758.9517_36.4 2363245.1 5553533.9 3864459.9 4229610 0 0 6140909.1 4785463.4 0 5682741.3 0 0 4145751.7 0 0 0 6770242.7 0 0 9390748 6558748.5 0 6856658.8 3306290.8 4162607.9 3355101.3 2795050 0 0 5444392.1 4277758.4 4804101.1 3759961.3 0 7039089.4 4018505.1 2129067.7 2902461.6 5026388.9 0 366921.2 0 4262784.5 4628447.6 3409567.7 5907411 3622662 16592085.6 1596930.8 1760660.9 3876235.8 2737644.4 0 0 3578567.4 0 0 3642177.2 3609470.3 0 3277443.5 3114992.8 5840201 3328305.8 3231009.3 0 4034486.5 0 3414309.8 0 2844282.8 2863903.6 13837032.5 3447932.4 2587729 2732063.6 0 0 3780796.6 2979273.2 3820012.5 21191111.4 6057160 5165879.2 0 0 4033525.3 3327319.1 3271781.1 0 4407368.9 3851611.3 2931894.5 5441243.4 5825746.3 0 3676416.4 3443168.7 3238739.5 2801845.4 761274.6 9734861.6 3989746.2 1413582.1 8896611.3 1762686.4 8223266.4 2307672.8 8471925.9 2785319.7 7995148.5 4628919.4 1661613.9 8302696.4 0 4241735 2651696.8 6137444.7 2471545.7 4319114.6 0 4900438.6 5211901.8 3056789 6792245.6 4149407.8 0 2289795.5 5484403 3423331.2 5008258.5 3173702.3 5155058.2 5218628.7 3621885.6 3069841.6 0 237431.9 402547.8 6527246.1 4729500.7 9378733.1 3578408.6 4811851.4 5407528.1 269547.6 5823514 5818903.2 4480357 4684785.8 4996680 1828796.6 2326947.5 0 8727264.5 2833974.2 6012299.9 5289838.7 3587289.3 3658839.7 5939458.4 0 621733.9 5067392.9 787549.8 6670011.6 7223785 2804084.2 3152098.5 0 2370344.2 8272085.2 2501296.9 5181232 0 0 1738967.6 0 3170167.2 0 5340750.7 0 7997396.4 2845312.6 0 4206634.3 5321814.1 6033152.6 0 4750587.5 6598857.2 5928829.2 6845911.4 2582904.5 4268766.1 0 0 3150801.2 4137727.3 3587180.7 13606946.6 0 9085853.6 3468940.4 3596550.7 0 5657289.6 3854551.5 0 3556674.8 4108643.2 0 4090684.9 0 3746318 4696390.6 4004042.9 0 0 8023236.2 3481500.4 4300301.5 21183139.4 3248910.5 0 3831005.9 3509087.8 0 3470534.5 3491555 3162457.4 3615325.5 2267333.4 3630194.6 0 3704247.3 3324739.2 3620159 8128029.7 2895254.2 3072355 4161796.8 3297961.1 0 12564510.9 3211922.6 8287505.9 758.9517_36.4 - - - - - 758.9517 36.4 4 759.1916_36.1 1731056.6 1973858.6 0 1893469.1 2070902.4 2166918.2 2132953.8 0 2472572.8 0 0 1603961.3 1539821.9 0 0 2006517.6 0 10642639.4 1177986.9 0 0 2398932.9 2373714.1 0 0 2007884.6 1621801.7 3824553.5 0 0 0 0 0 1842622.6 0 0 0 3533193.4 0 0 5538842.9 1667979.5 4120081.5 0 1716468 0 0 1591640.8 1870925.4 0 0 0 0 0 0 3190487.9 1858922.8 0 2184711.7 2672198 3331637.9 1043451.5 3458666.3 0 0 3105378.6 0 2098286.9 2790401.2 1031733.4 0 958881.6 3397484.1 1670229.4 6369806.7 0 0 0 1652229.2 0 1767466 856580.3 4188163.3 2046957.7 6436603.3 697972.2 2927998.8 0 0 2114908.7 1371493.3 2370253.7 0 3415616.9 2058313.4 2327409.6 2724168.9 0 1509877.7 0 0 1138504.4 1743146.5 0 3154476.9 6315676.8 2267747.2 0 2570671 2095293.6 2130086.8 1807240.8 0 2704365.4 2684988.6 0 0 0 0 3349969.1 0 741102 1813491.2 0 2961521.4 1647758.5 0 3515912.2 1307152.9 0 2075219.4 0 2454730.1 0 0 0 722387.1 0 610454.4 0 0 7020895.2 0 0 0 0 0 0 0 2538246.8 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 2840261.6 0 0 0 0 0 0 0 0 0 0 0 0 0 6819647.2 0 0 0 0 0 0 5327087.3 0 1519583.4 0 6018116.8 0 8666398.9 0 0 0 0 0 1551062.6 0 4378530.7 0 0 1725487.2 2133548 1513346.1 2294931.2 2183637.9 2466633.4 1244925 0 1568574 0 0 0 1134954.7 0 1563089.9 0 0 0 0 0 0 2183852.3 0 0 0 0 3881855.4 0 0 0 0 759.1916_36.1 C01314;C16517;C20018 (S)-N-3-(34-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl-(S)-alanine;Indolylmethyl-desulfoglucosinolate;Gonyautoxin 5;Gonyautoxin V;GTX5;Toxin B1 2M+Na;2M+Na;2M+H Multiple NA;NA;NA 759.1916 36.1 4;4;4 759.519_55.9 2583874 0 0 3395655.4 0 1081526.9 2076762.1 0 0 1778363.8 0 1570284.1 1640273.1 4625895.4 1523618.1 1419037.9 0 1274834.9 1654378.4 0 1730211.4 1663967 1776569 0 0 0 0 0 1806286.1 0 1500991.8 938311 5239283.2 0 0 1514437.5 0 0 1457607.5 1899453.9 1518116.5 0 1840810.4 1098039.7 0 2088807.4 1710419.6 1141877.2 0 0 0 0 0 2159324.6 541802.6 2142597 1232539.2 1585149.9 1449913.1 1667346.3 2030023.7 2426422 1828786 1011992.4 1851974.2 3137040.6 1360656.1 1419558.7 2702483.7 2326957.4 1958675.5 1728734.1 1571623.5 2218872.2 2363277.9 0 0 1633947 2094502.5 0 2161033.3 2887486.9 3505763.8 1421210.4 1652432.9 1289786.9 751948.7 0 2050605.8 267293.2 5266626.1 0 1483800.4 1520037.1 0 1362570.5 2269698.7 0 2569949.4 0 0 0 0 2022062.2 0 2026375.5 0 1949348.9 1749620.4 2341838.4 0 1643433.2 3173586.4 1729887.6 2921517.2 1484730.6 1596229.1 0 1750897.7 1672069.6 1424538.8 1851743.9 1852136.5 2147309.3 1445959.9 1079987.8 0 0 1365750.9 1721409.6 1750322.3 0 1652661.9 0 1712306.2 1688685.1 1680526 0 0 1438651.3 1684504.4 1787829.8 0 1563801.1 1880040.6 2157000.3 7345324.1 0 1616740 0 0 0 1573034.5 0 3049107.5 1652290.6 1177358 3027433.2 0 1090901.8 0 1708999.7 2936023.4 0 0 0 0 1556722.1 1233496.5 2026596.6 1663886.9 0 0 1875435.4 0 0 0 0 0 2325473 1534833.1 0 0 1364053.9 0 844128 0 2381820.3 0 0 1218844.8 0 0 0 0 1634143.7 4863130.3 0 0 0 0 0 2211425.7 2735410.3 0 0 2469823.4 0 2734645.2 2161502.4 2143693.2 928873.5 2021436.5 2223240.7 0 2467749.6 2915611.8 2955062.5 1122062.2 1633628.3 2216410 3460326 0 0 1559745.8 2034042.1 1006720.4 0 0 2124002 0 919906.9 1346930.8 876694.3 0 1156799.7 494031.9 1346184.2 2374858.8 0 1825411.1 1708367.3 1894332.4 49861.6 0 0 3109674.4 759.519_55.9 C15937 (3R2S)-Myxol 2-(24-di-O-methyl-alpha-L-fucoside) M+H Unique NA 759.519 55.9 3 759.5729_39 1337052513 1600631818 1293711322 1379807869 1963734337 1947241558 1849384791 1732711785 1875479215 1892162873 1712745688 1499091617 1538951386 1664516701 1739070536 1573620446 2127558049 1890093202 1868544824 1696229620 2084807615 2437141255 2081150712 1450028320 1781731077 1368253003 1395307527 1814852288 2406736169 2198097109 1880524922 2080512727 1782245612 2016101809 2596856149 1777521872 1461127499 1584603650 1892707044 1755296170 1939189474 1899215520 2011967380 1927133382 1811691523 2074959236 1525925607 2196239545 1312037621 1327141132 1601565354 1861479332 1382973683 1438255330 1533967320 2247229917 1770669833 1691383264 2196206084 1500668910 1756739217 1888156452 2448633995 1648331280 1624156005 2217234598 1948675116 1811260177 2162775652 2084279375 2062022078 1831700719 1770108731 1661727781 1450829666 1436530063 1794844192 1875216667 1732728161 1740132710 1894433834 1811012409 2783707213 2207553235 1894719315 1562425508 1873741419 1624290219 1639590240 1966786357 2067153510 1770981292 1456967767 1972603083 2242083397 1823254886 1712028680 1278190581 1264728802 1465145441 1710491861 1367200420 1441697059 1567094753 1822544657 1720694242 1960998502 1257164826 2148991566 1920062365 1960236054 1956283294 1803780943 2186244884 2023547462 1505762084 1413377939 1847439533 1478238632 1720593198 1577646640 1850984805 1942377422 1435669337 1910675061 1680601811 3133306273 1875151906 2077932213 1810451991 1855323265 1557320723 1924624018 2045021173 1784971424 1711879722 1982230196 1030716251 1765688706 2111367234 1672984861 1663446653 1649317113 1868537980 1772759789 1827936448 1715706302 1676829870 1931579359 1987467483 1675393228 1376122865 1845021855 1202233899 2504084340 1717793732 1887366506 1703705573 1596505503 1695075820 1530938435 2123709659 1784280820 1656968012 1207849468 2592813735 2086944321 2195281427 1882041243 2066642130 2035482144 1823063478 1373125027 1640626915 1500906473 1491128474 1562264087 1424010088 1392149313 1524347822 1995729733 1552557741 2054470555 1777246956 2015655741 1721813346 1953782029 1904536473 1392146693 1649996820 2058809230 1794113282 2112230223 1860752068 1959390040 1734340795 2036877599 1377643119 1699110649 1537290764 1381983655 1440408376 1734104135 2364219106 1761589259 1734428020 2360473136 1676250788 1701891685 1513544599 1755358524 2044373513 2182841559 1967419815 1824370506 2069656201 1783332746 2175476641 1629000994 1668859174 2022779990 2050519548 1405381650 1349327142 1970927310 1937102186 2002727944 1875306656 1782958134 1756136262 2141244281 1677377760 1767903049 1982003636 1126219133 2195065647 1715134084 2222248985 1830670655 1933557342 1627904563 2242618597 1710265492 1231598587 1291973026 1439501171 1528199901 759.5729_39 - - - - - 759.5729 39 4 759.6628_54.1 5067272.8 3109974.7 3233185.4 4925416 5522645.4 11782294.7 5925125.2 3718519 0 7412085 6898523.9 5448907.3 5236471.9 4686966.4 7531777.9 5900648 7118244.8 0 10509193.5 0 6475654.4 0 3018736.8 5103023.7 7879913.9 5179783.7 0 3609085.4 5275627.5 10588467 6072665.6 2391468.5 3912978.7 0 0 5199898.3 6467409.3 0 3007880.9 0 4043927.9 3939034 5524052.2 0 5908701.1 2620218.9 1987915.6 4811827.5 5673313.4 2792705.8 2549023.5 0 3094467.1 10048573.2 3397375.6 8068496.1 3173799.9 3545630.7 5511830.2 5397217.1 4121083.2 4801692.6 0 7356762.9 3993726.9 4238845.4 4933774.8 0 0 0 3401229.2 3847107.2 7618367.4 0 10126346.9 0 11261701 5968158.3 5815042.5 3780078.8 4367587.7 0 0 0 4550996.3 3642448.3 3867956.9 7749812.7 4872254.4 2522539.1 7987700 3574812.7 6474153.9 4303201.6 7925572.4 3551091.4 5638028.8 4138875.1 3873046 1490869.2 1520652 8299856.5 5748433.6 7811436.2 0 5370438.1 5137000.3 4008566.3 0 4068347.5 4465793.6 4086607.5 3317154.2 9748089.7 3567311.2 0 0 5280300.9 0 3165601.7 5061421.1 3790424.9 4904956.9 4714682.9 5747847.2 4184917.1 0 1648541.6 4764425.5 5647930.5 9324559.4 3787001 4054766.7 3349294.9 7632574.4 8151916.6 2382944.7 0 8466751.5 0 4617383.9 4960628.2 0 3410488.6 6171190 3066201.9 8373271.1 4028367.1 0 0 0 4401814.8 4658700.1 8111850.7 3361356.7 4656521.2 5467007 5847858.3 4679037.8 3273736.5 8719439.6 1717138 4985290 8687604.4 6872326.8 4705159.9 5375293.5 4614938.6 6010622.2 5912462 13089389.3 5753214.5 3483737.5 6119627.6 4342567.9 4391373.3 6459103 6071942.5 3963944.5 4218714.4 5676574.6 7315253.1 0 4944738 0 1926667.9 5112273.6 5144760.6 4136011.8 3502198.2 8691591.7 0 0 0 9783840.1 5208797.2 3912502.2 0 1173593 6863350.7 5698020.8 3112556.9 7707582 3279724.9 5710078.6 5757674.4 4158469.5 6260417 6124550.3 4049502.9 10090549.9 4981356.7 4599531.2 9557949.3 3901166.5 4434411.2 3005607.2 0 0 5806371.2 0 0 3814411.2 4807726.6 6032615.7 7815958.9 1407543.5 1988462.5 11141660 9608457.7 6962879.4 6244005.4 3228499.7 0 0 4237682.9 3523685.9 0 4212511.5 4634569.6 7061273 0 0 4202425 4346113.3 3985076 4223649.2 759.6628_54.1 C18940 Glyodin;Glyodin acetate 2M+Na Unique NA 759.6628 54.1 4 759.9209_65.3 0 0 0 0 3227960 0 0 0 3264715.7 6808986.4 0 4095981 0 0 0 0 0 2680336.3 0 0 3834474.7 0 0 0 0 0 0 0 4421854.4 0 21722580.4 0 0 5356057 0 3022667.2 0 0 0 0 0 0 0 15353337.5 3157712.8 0 0 0 0 0 0 0 0 0 0 0 10733405 2213723.3 0 0 0 1594102.9 0 0 0 0 0 2415490.1 0 19644927.2 2730118.5 11553279.4 0 0 0 19805041 0 2412378.4 0 2665251.3 0 2115941.4 1903462 0 2146142.8 0 14036730.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2465996.2 0 0 3108803.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3741163.4 0 0 0 0 3061261.8 0 0 0 2904866.3 0 0 0 0 0 21699239.8 0 1797206.9 0 3856353.8 0 0 0 0 0 0 0 2627057.8 0 0 0 11694950.7 0 1988288.8 0 24680131.8 1292730.6 0 8753844.9 3170075.5 2857214.5 0 2027476.1 0 0 0 0 0 0 0 0 0 2334614.3 16864944.1 11998797.5 0 0 0 0 0 0 0 2610744.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9797781.8 10531377.9 0 0 2828720.8 0 0 0 0 0 8611362.8 0 0 0 0 2732580.2 0 15442355.8 0 31263937.9 0 0 2913194.7 1568071 0 3097937.3 10934303.1 0 12256971.4 0 0 0 10325546.1 0 0 0 0 1952255.2 2560373.4 0 0 0 0 759.9209_65.3 - - - - - 759.9209 65.3 4 759.9526_36.3 0 0 0 0 14458258.8 0 0 0 3392823.1 0 0 0 0 0 2465361.3 0 0 0 0 21923349.4 2246067.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26144309.2 0 0 0 0 0 0 0 3155142.6 0 0 0 34587334.3 3636375.2 0 0 4675894.6 0 0 0 20450307.2 0 0 4342700.4 0 0 4675742.1 0 0 0 0 0 0 4503255.7 0 0 0 3913704.2 0 0 0 0 0 0 4633149.7 0 0 0 0 0 0 0 0 0 4622143.4 5095655.8 0 0 3903165.8 0 0 0 4342762.8 0 0 5145414.5 4929022.9 5367640.6 0 5383064.3 4396998.4 6038305 0 5511085 5862408.6 5456900 0 0 4686549.4 0 0 0 0 5246288.1 0 0 0 0 0 4824989.6 0 5354647.8 36437363.7 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 23969993.1 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 33906080.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3850128.9 13585894.2 0 3680651.5 3850684.5 0 0 3459936.7 0 29504159.6 14129335.9 3144404.3 0 3384836.4 0 11831911.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 759.9526_36.3 C07765 Methyclothiazide 2M+ACN+H Unique InChIKey=CESYKOGBSMNBPD-UHFFFAOYSA-N 759.9526 36.3 4 760.5546_55.7 0 0 0 0 0 7639970.8 5877331.3 2493506.5 2589957.4 71730.3 2968133.6 2029790.1 3727981.6 3430090 14014588.8 4108869.4 3427301.6 0 3923888.8 2795726.4 2566894 2179378.6 3205346.6 0 7157607.7 4458362.9 0 0 3276227.7 10919680.3 2346448.6 938373.6 4612143.7 4739029.4 0 4558205.3 0 0 3442452.6 0 1805151.9 3300559.2 3575897 2461903.3 1611890.3 2603102.8 3788554.1 2885077.9 0 0 0 0 0 0 3711939.4 2712795.6 3466798.1 3761108.3 3408725.9 3137852.5 2883525.9 4254198.6 3389753.7 3033411.5 3155240.5 3614515 2967384.8 3088166.5 2773586.6 3603525.6 2806313 1919458.9 2947203.7 3651294.2 0 3657113.5 0 0 26958420.7 2359215.3 2539593.9 3577810.4 3673567.4 3100765.8 2968623.2 3389280.7 2764426.2 2849667.9 2312888 2764949.2 3435181.1 5566053.4 5420444.9 3145047.2 3257126.5 1952784.9 3008219.3 0 0 0 0 2306614.9 0 2601834.2 2762794.9 2321542 3213020.7 2630178.7 2884524.6 4383933.4 3937495.8 2864794.9 2889547.7 5164367.8 2493777.3 0 3773768.1 2819119.6 14516450.8 2647294.8 3245463.5 3013677.2 0 0 2269532.9 2628556.2 26428067 0 2767994.5 2401146.7 2877838 3398488.8 3139427.1 2551348.1 3038238.2 2908078.2 2951932.5 0 3497803 2599663.6 4879922.2 2752796.8 0 2954406.4 3064792.8 3506897.7 0 0 0 0 2670239 3207503.7 2205187.6 2682895.4 20625211.7 2375188.6 3206115.7 0 1969516.7 0 1335440.2 2632018 8612683.9 2226434 2566863.5 0 2160482.6 992220.9 3210004.9 3718137.6 2662987.2 3289265.2 2389454.7 0 0 2352112.5 0 3171133.1 4072510.8 0 6463165.8 1793977.7 0 0 4526213.4 2607796.8 0 5095631 2612964.2 4105303.8 0 0 2433613.9 2471905.6 0 4344879.3 10835064.1 0 0 0 0 12176780.8 0 3262410.1 4533801.3 2711750.5 3315187 3727413.6 0 2989622.2 2889281.2 3633879.9 2956428.9 0 2997438.5 3331368.1 2715213.7 2737032 0 2949797 0 2996290.5 26662532.3 0 3149620.4 2404284.3 3014709 2927270 3060417.4 2798177 3079102.7 0 3026653.8 2979992.3 0 2582550.7 3254083.5 0 3161566 3024490 2716566.6 3014732.1 3713868.1 0 3163468.8 0 3605418.2 760.5546_55.7 C15935 (2S)-Deoxymyxol 2-(24-di-O-methyl-alpha-L-fucoside) M+NH4 Unique NA 760.5546 55.7 4 760.5683_35.7 0 0 0 0 0 0 21886055 0 56046145.6 0 0 34949697.3 0 0 0 0 0 0 2851885.7 20362188.4 37985164.6 35225315.8 58461292.1 0 0 0 0 0 23387626.2 0 0 0 6921691.5 23213830 208013.9 28767742.9 0 15435445.5 0 0 40657480.5 23854282.7 0 7726393.2 0 21523099.6 24882173 1522571.5 0 0 0 0 0 0 19320770 30920485.3 0 16632945 36732621.9 0 0 0 34528916.7 9400157.3 0 46685045.7 27045509.8 22413154.9 45032786.1 23409267.1 42878289.9 0 19556054.3 0 0 0 0 19024058.4 0 22968709.8 42140927.1 41269699.3 46756224.6 248914.7 41762921.2 4062944.1 21815734.5 17889802.9 0 60310726.1 29529462.7 40522965.2 3139062.9 706049.2 21991340 0 0 0 0 0 0 0 0 22503222 0 20046270.9 31251730.2 8867716.4 39319662.7 14496183.9 27060625.2 7864207.8 0 43282375.9 40816098.5 0 15605577.9 13754787.6 0 26237961.3 0 35612785 10485811.2 0 41470792.8 5403252.5 94431500.9 7559688.6 30380901.9 0 27321119 22595169.1 49573797 0 32827816 0 42047011 26685470.7 19714405.3 41681236.7 18053738.7 5545127.9 0 35821426.3 13054618.2 0 0 0 0 0 0 0 6438058.3 12648688.6 72373128.5 37872686.6 7086123.5 0 17896816 0 0 53605029.1 0 42845103.4 23302625.7 26917561.4 48420351.1 22677099.6 8170894.5 6792411.9 36202040 11876592.1 0 0 0 4905665.1 0 0 0 0 0 0 20462840.5 0 0 24169286.4 0 27091672.6 0 0 0 29421769.2 0 0 16828483.4 0 0 10826361.1 4528064.7 0 0 0 0 38526052.8 17400721.7 0 5210357.1 0 8404010.7 45069878.4 19924138.4 74964303.9 24621889.3 0 0 12773867.7 47716668.8 22882566.3 0 7565589.7 28219380.6 33129426.8 0 0 21549107.5 1770388.5 40386572.3 34102031.6 14195577.2 0 21680940.9 0 0 20709499.6 0 32529266.3 38980875.4 14702672.5 26415677.9 6914588.7 0 6709434.6 13278185.2 0 9190445.1 0 0 760.5683_35.7 C05814 2-Octaprenyl-3-methyl-6-methoxy-14-benzoquinone M+ACN+Na Unique NA 760.5683 35.7 4 760.5839_38.8 817382684.9 795613495.9 813138945.9 839182552.5 1137928037 685682393.2 590280190.4 1097369134 700594287.8 946142658.1 845967250.6 608929855.2 890066200.8 964213880 1152313189 714838390.5 931758171.6 1033250293 769819653 633009520.4 730253171.8 824123051.9 649569415 700540696 880790779 834825928.9 849253271.1 757460777.6 798799070.4 973253473.8 806399420.2 1286889857 551637324.1 699934211.8 1056898991 590119253.9 716535240.4 797795703.3 854516916.9 958086736.2 753772000.2 771212687.3 1321757992 749229236.7 966547743.8 741759979 727904914.6 1011909504 785369466.7 804945212.5 883431012.6 999783250.1 851049510.2 884732185.9 653437784.3 931251181.2 845437466.8 749515968 775884286.1 705015797.4 893420013.5 668740031.1 972968776.1 697135492.1 818439349 845263466.2 771888957.8 738960118.9 750947121.1 686910664.9 781993682.1 1044093438 653182884.1 884058681.5 900253132.5 881244644.3 1050878876 666517735.5 1259141334 650211325.3 669243297.5 636747940.1 1026536667 1133830492 724976939.9 658731829.6 768061095.1 749430774.9 781858256.1 710272141 744230276.9 635269328.4 591807885.3 1049100569 1076912225 1343755748 770863968 844628603.8 863359137 828725764.5 900791236.2 856404545 856201885.3 634261223.2 894196161.1 791575104.9 643136195.1 883617409.8 870746135.3 833689096.9 992006151.8 1148821149 896132843 758527382.2 676633976.3 769705060.5 569746322.7 783779852.8 1020291589 644043859.8 1112773705 713690816 814070069.1 943601981.7 751085775.2 1035368427 527268245.9 800995224.4 725998210.7 803142359.8 775081523.5 711004011.3 626157242.5 1062021704 729346393.6 783285091.5 716754303.2 447641854 652822804.3 826186890.1 696207501.7 781240805.3 1060333933 647511736.8 766391623.6 1166497141 1080688523 1080099690 1011869845 936413010.2 990825645.5 904181866.3 862975432.2 589359629.4 542837068.9 598108984.4 921810641.3 793563772.4 749125425.3 975581374.2 1072512840 680697329.4 1064481100 569259321.9 568728114.4 995520112.4 550330131.2 798855025.9 862550142.6 991755048.5 717932122.2 599750512 920789863.7 947460970.3 984340432.6 705979295.8 948516329.5 842832577.3 682456294.9 789184244.1 833424748.2 829247164 740988726.1 837081481 1062039633 558635853.7 870176933.7 701745942.7 658632354.2 713956561.7 720035009.5 600928786.9 1134578124 975770241.5 855713857 914268711.5 1164934557 755900170 961283170.3 854037399.5 927759318.3 915436173.5 941865201.7 939707637.2 608749337.4 900805096.2 885059747 701243167.7 570097824.8 607526202.2 575362422.6 617594951.5 714175096.6 1101905150 861403121 782034496.4 605735612.6 870472177.9 865701576.6 602291459.8 772243004.6 841706959.4 885050622.8 846468835.8 821471644.6 1114995279 717631422 812641964.2 758503345.7 1023043880 865046816.1 1022963197 905248056.9 803695521.5 507856513.1 799711340.5 597281972.9 1250214927 737173040.6 789318526.8 770619622.6 1221433296 702797895.6 920683237.3 920421357 820621664.8 1079473635 760.5839_38.8 - - - - - 760.5839 38.8 4 760.6238_54.6 7768709.5 0 4282017.5 0 6684077.7 0 7403768 7842949.3 7090871.9 6474368.4 7111542.1 8046876.9 5649852.4 5989905.2 7538556.4 5744241.2 6383287.4 7806482.8 6189753.1 6969059.6 8793476.5 7031031.3 7441706.8 6172481.2 5364346.8 2721458.1 4254229.8 2599197.2 6975401.3 8096684.5 5456694.2 5063443.7 7688005 4896488 6895398.1 6740764.3 6086787.2 6048216.6 7119817.5 4988747.6 6415166.1 8428020.8 5493892.9 6751376.6 7262913.1 7235832 6252664.2 8136112.1 3204921.1 3936553.8 2738821.9 0 2714792.2 0 7037757.4 5397898.3 5438466 7569858 7240950.8 8463673.5 6565437.3 7566146.2 4274321.8 6836517.8 4862629.6 8869208.2 4528848.8 6401052.5 8332656.7 6794135.7 8143615.3 5192837 5560041.7 8464814.4 3080010.7 3250008.9 7119693.1 7415134.4 6488621.5 7142066.5 6530511.1 6157065.1 7609876 5012348.1 7060035.6 6060921.1 7328154.1 6905773.2 4100083.4 6588318.2 8576653.2 6884121.9 6066181.2 7038271.8 7054372 4464016.6 6019147.6 4083909.8 4124809.5 0 2759853.9 2580463.3 4277509.3 5812671.7 6143340.9 6366908.1 9265552.4 5438600.8 7440680.4 6738395.1 7189360.4 5417159.8 5786888.7 6094617.5 6839019.8 7986307.8 7384070.8 8238974.4 5109547.1 6930117.8 4465616.4 7647891.5 7110875 0 6185811.9 6174757.7 0 6749628.2 7582194.7 6397097.1 6179990.2 6692032.5 9233817.4 5327601.2 7511447.4 6542699.9 5881093 0 6634124.9 6740782.1 6847557.3 6708879.5 5568809 6325233.7 5667594.3 8160191.9 0 0 1176575.7 2259033.3 0 3863215.3 4736646.4 6197550.4 6295517.9 8444031.9 7190680.7 7456829.2 5346376.8 7647116.2 2982686.2 6643850.9 6230945.4 6041044.2 3017960.3 9044164.7 7439838.5 6703329.8 7670623.1 7320278.5 4583604 8167244.3 5390031.7 5186750.7 5514383.7 5723466.7 6393492.4 7119300.9 5184254.5 8394903.9 7425454.4 8483161.7 7372166.4 7043359.8 7302848.5 5742982.6 5966702.8 4752476.9 6691670.6 6184149 7457978.9 6547871.5 7148249.4 6827491.8 5565430.6 8630773.6 3875221.4 5454806.1 4090308.8 3974422.6 3757986.9 4588796.2 7244949.9 8020421.9 6791350.3 7735459.5 8182488.2 6659062.9 7149016.9 6797554.9 8153772.3 8303329.6 6175724.8 6133094.9 9122570.4 7092577.1 7897681 9029243.8 4940279.5 7412125.9 6692036 6741326 3950162.3 4491370.8 6301525.6 4949104.4 5276425 4449651.6 6896561.7 6427885.9 6721805.3 4640456.2 5254652.8 7747137.7 0 6675199.2 7854746.1 7684503.2 6697634.8 5752026.2 5862034 5155668.2 5957886.5 3544501.3 3679782.8 3267506 5574247.4 760.6238_54.6 - - - - - 760.6238 54.6 4 760.8216_65.5 17175387.4 7288788.5 9433968.6 9136790.5 9872503.7 10062517.2 10186317 9248362.6 11252724.7 10810956.5 12121410 10876200.2 11132651.8 11026990.3 10609506.2 10756540.5 9554610.9 10195306.6 11434149.5 9864771.5 11148343.9 10642639.2 9694725.9 11851730.5 11390070.1 9649269 9755102.9 11149314.5 10457445.6 11752646.8 11351455.9 9560518.2 11400091.7 11191910.3 11255895.9 11528500.2 10639657.7 11094765.5 10804955.4 11030047.4 12036909.5 11374581.3 10480895 9331302.2 11297494.2 11490952.5 10133618.1 9376483.6 10282501.8 9149767 7314862.9 6861867.5 8561242.7 9010098.5 11820539.4 11157908.5 11007981.7 10954612.9 11145299.9 9255536.2 11221763.3 10783517.4 11120158.7 11281726.7 10681554.3 12486480.5 9241173.3 11523484.6 12412605.1 11873217.9 11383741.4 10742013.3 10566253.3 11337822.6 9469373.2 8945459.4 11789672.6 11741626.4 9459051.2 11852684.6 9885961.6 11718852.6 12633558.3 11479307.8 11656467 8818606.3 11656887.3 11536762.2 10616611.7 11515249.3 11494357.3 9528613.6 9421659.8 10697278.2 11281620 9908201.9 11040860.5 9169937.4 8695874.9 6277585.5 7447332.7 9147352.2 8868298.4 11238027.7 10675118.2 10260930 12339883.5 11422268.1 10394392.4 11089257.1 11113761.7 11263117.6 11520964.2 10316851.5 10776670.6 10829431.9 11988557.5 11362715.9 10955597.7 10794645.7 9520106.6 12190668 10491417.1 9208938.7 11318234.9 10986763.3 9199860.1 11584793.6 11161173.3 10153565.5 11217197.6 11493346.8 11068271.9 11989386.2 10783755.7 11796007.1 11825422.5 4613484.7 11327729.1 10919364.1 10743472 11263792.8 9379280.8 10466042.6 11657459.7 11422095.2 10257809.7 9834057.1 6956795.3 6912881.4 10474583.6 8144506 9780001.3 12294226.2 10340053.6 11271430.4 11339513.1 11010126.2 10008617 10857322.9 10411196 10655553.6 11109863.6 11382222.9 12311045 13868852 11399161 11062923.6 11872989.6 10080921.6 10750371.3 12646630.8 12473437.7 9259143.3 8959473.6 11622882.1 11272469.2 10568287.8 10959274.7 10797349.3 12183976.6 11224898.5 10514815.3 9498775.5 9106629 9755910.5 10691965.3 11215823.5 11338278.6 11200276.9 10425540.4 10169051.8 9512109.6 8450156.1 10884544.9 11875446.1 10756205.5 6929020 7473495.4 7004172.2 8746823.8 8910446.3 11141157.4 11653249 12108243.1 11896369.6 10501187.4 11889079.7 11808160.7 12098805.2 11842152.6 11272776.8 10904550.2 10036900.8 11023296.4 10888777 11250632.6 11594906.6 11866740.4 11614748.3 11143066.6 11023454.4 9050184.2 9419975 11302537.4 10351922 11701933.1 10302064.3 10728697 11294882.7 10468900.1 10119943.9 10975862.4 10970192.3 5345517.1 10886001.1 10925389.6 10875806.9 12417398.6 10999361.6 11133322.3 10081617.8 10631983.7 9131015.2 9253748.4 7375997.3 8998573.2 760.8216_65.5 - - - - - 760.8216 65.5 4 761.0449_59.6 0 0 0 0 633582.8 0 1272387.6 0 0 0 607159.7 475997.4 601885.9 0 800590.7 365541.5 0 0 0 0 0 673397.4 0 0 4239144.8 0 0 1567697.9 0 0 0 0 0 439220.8 1068490.4 649480.9 0 183524.5 1787436.1 0 0 0 0 0 0 1236738.6 1521084.9 0 0 0 0 0 0 1253703.6 0 0 809159.2 547004.4 0 1348066 988756.2 0 758948.5 0 1524031.7 611457.1 0 0 639634.3 0 777867.2 719655.8 602990.6 0 0 0 853730.3 724570.8 0 1128831.4 774579.2 0 0 713200.6 849485.2 667463.3 0 685879 646028 0 925642.3 650563.9 0 499547.9 0 646935.6 0 5871529.2 3350729.6 0 0 0 0 4236124.2 453936.5 696375.4 630602.3 0 0 0 596618.7 0 624052.2 0 0 855805 685474.6 0 751219.3 0 943845.1 703331 475904.2 0 0 0 0 600892.4 0 0 0 693017.1 2698033.9 0 0 0 855051.8 0 0 0 2477650 0 357741.3 617767.3 634524.3 0 0 0 0 0 0 0 0 300675.8 1995898.5 0 0 0 0 2220499.1 0 0 0 0 0 0 0 321484.6 1674169.3 879674.1 0 1328646.7 0 0 0 41944.2 1917772.9 2688955.3 919324.2 482736.6 0 1115516.7 630995.4 685473.7 0 0 0 894972.5 1093154.9 0 282099 492758.9 0 706732.5 0 925593.4 0 0 0 0 0 0 248077.5 0 1115081.8 1118030.1 0 2392508 579704.7 0 0 0 0 1343971 0 0 0 0 209764.1 3068396.5 3366976.3 413790.1 0 0 589806.4 1110812.7 0 1142243.6 1444750.8 0 320232.2 0 686222.9 0 0 0 1323680.9 0 0 0 149686.5 0 483107.8 0 0 0 0 761.0449_59.6 C02739 1-(5-Phospho-D-ribosyl)-ATP;Phosphoribosyl-ATP;N1-(5-Phospho-D-ribosyl)-ATP;1-(5-Phosphoribosyl)-ATP;1-(5-Phospho-beta-D-ribosyl)-ATP M+ACN+H Unique InChIKey=KYTPWZMUSLPBJZ-UHFFFAOYSA-O 761.0449 59.6 4 761.5153_56 6751603.6 3001710.5 7111068 5314723.2 6404364.9 8291424.6 8941678.3 7511453.2 8054968.9 6669745.7 10003585 7657313.6 8066523.4 6084945.7 8154129.8 8275470.5 6626835.6 6622720.9 9634359.3 6271768.5 8195505.2 8066066.6 7371707.8 9760429.9 8595016.6 5365304.2 5267275.4 7632836.4 10136365.5 7707001.2 6738475 8161416.2 8367248.7 6670654.2 8743558.3 6713395.7 7374126.1 8491669.2 8217019.3 6891464.6 9249632.5 6464962.4 0 6952217.6 5731559 9280365.8 7754306.6 5603299.5 4824038.3 5555004.9 4091869.5 4638972.2 0 6791434.6 6966570.5 8420893.1 6501968.4 6831219.6 9254401.6 7850212.9 8925016.7 8892478.8 8772683.5 7989332.7 9354787.3 10327762.6 7276919.5 8145329.3 7902254 0 8128057 6969870.7 6312493.5 8759475.6 7660242.1 9046590.1 7476221.1 8907145.5 7278750.1 9333660.4 8535206.1 9156254.3 11982352.3 7229359.2 7576119.8 6726541.7 5714919.6 7078895.2 7733829.4 6600755.4 8687614.7 5844202.4 5510806.7 6735866.9 7659592.1 5848247.3 7101051.4 4472610.6 5347024.5 4162541.3 4886439.7 5932011.7 5773265.2 8445281 6769553.4 8061918.6 8366467.9 6499937.4 7980487.9 0 8902746.5 7890764.8 7373555.4 6356717.1 10904299 6669940.3 7663078.8 7087491.9 8063282.5 6473517.3 6843954.6 9166797 7234673.4 4561240.7 8108232.2 6831708.6 13285109.5 7044279.1 6690711.2 6426024.5 6176528.9 6810239.6 8115021.2 8272916.4 7140822.2 8307908.6 7430619.1 0 6807226.7 6978813.7 6802338.8 7298633.4 6351519.1 6334133 8211449.4 11710302 8502313 8267369.7 7142940.9 5643987.6 8674616.7 1662467.5 7273785 7791679 0 8161896.6 6697037.7 6183375.3 5923880.9 8534296.1 7362411.1 7595835.1 6985600.1 7970887 8579095.9 10043551.3 8071524 7488357.1 9133117.3 7625744.2 6996253 9122183 0 8618392.8 3573459.9 8979544.3 8809040.4 7483087.1 0 7882284.7 9685848.6 5791738.7 7241292.9 0 7279730.3 7517960.4 5973330.5 7334988.2 8249303.5 6280720.4 5869688.1 6680624.5 7363106.8 6480089 7118981.5 5736969.5 9167998 0 5063082.2 3928553.3 5535290.9 5525910.3 7534109.8 9641141.9 7771812.6 7675729.5 8399674.1 9971854.4 9147008.4 8397776.5 11145361.8 8632659.6 8451778 7793050.3 8021857.2 9783910.5 8719534.2 8383387.8 5718395 6489945.4 7190847.7 8406567.5 5504623.7 5810072.3 8784729.2 7445854.8 8807851.8 8035727.4 7321789.2 7977715.9 6346354.2 6460302.9 6912508.1 7040020.1 6503169.7 6013911.5 6742621 7319556.6 8261949.8 7498986.1 7178779.1 7886971.4 6819587.9 4738036.7 4731682 3280515.5 7627792.2 761.5153_56 C09609 Pilocereine M+NH4 Unique NA 761.5153 56 4 761.5874_38.9 377521591.3 387094368.6 381192119.8 387465042.1 515333255.4 332701900 284231020.9 509895389.7 332269724.4 446812133.8 379574433.8 292839735.8 407138854.2 444251280.5 528434652.1 339431958.2 435551066.1 477367602.2 374012929.6 311369768.8 355505624.4 393962846 319364089.5 324341048.2 410213771.1 392285810.9 389130781.9 374267930.5 383945276.5 463016554.8 389307977.4 583278502.2 273747886.3 335836102.1 488939649.1 287983433.7 317554088.9 363697303 385477841.2 433860028.5 351457449.3 355801800.5 605441571.8 346455780.9 431586533.1 346967326.8 339470211.9 443408862.7 369407690.8 369586094 395298382.6 482431212.2 378720974 395629086.6 305286731.2 441445481.4 394811797.1 355398284.6 369743838.3 345017571.3 411460410.2 322440232.5 469060849.9 329945244.4 391207768.3 404189114 361311614.7 345844656 354591569 329905512.3 366271704.9 461790945.3 297720024.2 414757910.5 399576091.8 396741539.8 472906420.5 317246494.4 561131213.3 311204021.2 319876698.1 316360075 505153046.1 513242457.1 347470247.8 314239338.2 378297495.1 361127013.8 385536060.7 347629747.3 374416038.6 309978876.7 273543894.4 506514121.5 502122164.6 594357555.7 365466360.7 373023707.9 384709747.2 379911477.8 422937174.7 369502609.1 390342150.9 292769477.2 425033205.5 394815279.9 324553262.6 402246564.8 429992858.6 398961620.2 475304063.3 521106397 433199036.9 363102478.6 338025635.9 362610581.4 280021656.9 377949507 469186250.6 314954103.7 498600114.6 356675299.3 395473477.7 428218564.3 365839670 459506930.9 242227911.4 386143713.6 345498599.2 375162688.8 369067107.7 348642932.4 305940322.9 495687403.5 349447238.2 359387572.4 347649709.7 193728829.5 312210926.4 403760959.7 326597744.9 370051391.4 472198780.8 311980149.5 368336618.4 520985844.4 483423250.3 482159142.3 480825800.7 455676810.2 441968758.9 401410673.8 411501569.7 288255394.3 263827544.8 278700029.2 429311165.1 390182708.6 366217040.6 453847683.2 494884295.9 339104730.5 480504446.7 291556433 289187988.4 506112095.7 262324855.6 393348655.1 426114819.4 468842976.8 358765555.4 294358767.1 409427629.9 429489887.9 442076683.9 340874467.2 406898734.8 394555913.3 313845181.1 371514729.3 394531183.5 374094279.7 345068736.8 382699435.9 473265071.9 245387437.9 400522914.1 323666159.8 305139553.2 333026168.6 340862368.3 278876362 504144831.4 432128101.9 395422856.5 428744388.1 523326726.5 353585504.6 435361921.7 383144823.2 420327250.5 411566223.4 425599402.8 458299525.1 285056860.9 409471744.1 423837195 330002082.6 277524676.8 279047212.5 272645001.2 287370875.7 348178743.9 499168541.2 410507857.6 372912786.5 286321910.8 413676664.7 395726088.6 294265855.5 374236598.7 409671860.9 396110757.7 379216706.5 393206399.6 511453293.4 352831314.6 390038020.9 366831490.5 464809902.7 426445228.8 457432434 426093895.4 396573360.4 249816562.9 388787109.4 276692547.1 557996500.4 347049774.7 385463456.4 370839304.3 564484822.8 341421774.6 418134193.4 417074147.3 386891501.4 467760753.6 761.5874_38.9 C13875 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine M+H Unique NA 761.5874 38.9 3 761.659_54.2 2098101.6 0 2545343.4 2143949 3764952 4897478.3 2429305.5 3236764.1 5533522.5 4092424.5 1980244.8 2454895 1925468 3952500.4 4363850.8 4483457.9 5244294.4 7834175.5 3058835.8 4676768.7 4292256.8 3015991.1 3578109 6090945.1 5681937.4 3980650.5 1568633 2237066.3 3085259.3 3065704.3 2662359.3 7740031.4 3899434.5 4110626.9 3115610.6 2213501 5139861.1 2543691 2905910.4 3384439.9 4003594.8 6382499.9 0 4771172 3814289.8 2971612.7 2648615.6 3767371.6 2505689.3 3899911.9 0 0 0 0 4302439.7 2905418.5 4031595.4 3237414.7 2729356.3 2318914.4 4152282.9 3910647.8 2882147.8 2706741.5 3942831.4 3541399 2161665.6 3002937 4157975.6 2122825.2 2151636.9 3622791.3 6445005.2 3058811.3 0 0 4685081 2892618.8 2798270.9 3788815.6 3647480 3756772.2 2964054.9 4278761.6 3695699.2 3952902.2 4315886.9 4043059.5 3394602.4 2624118.9 6115299.2 7450064.2 0 8791885.2 5653676.4 3116885.8 2760939.6 2223224.7 1862803.6 0 0 0 0 0 2431913.9 5771759.5 5712742.4 4558555.2 2793954.8 2908059.9 3623580.5 3033389.7 3647803.8 4003143.9 2839581.4 5321398.1 3013667.6 4453372 4304479.4 2908171 0 3346240.6 790230.2 2493944.1 3224296.6 2817642.2 0 2160353.3 2835184.5 4610941.1 2766721.1 3309966.3 3890345.9 6169997 1120300.6 3767031.5 4549383.4 0 3863582.6 5915318.6 5443424.9 5875352 5990306 2441899.1 2144332.7 3774825.8 0 0 0 0 0 1305778.1 0 4252976.6 0 0 2620649.4 5272875.9 0 4406275.1 2921103.8 0 5707510 6347389.3 815135.9 4407850.7 5849149.3 5043869.2 2082358.5 4769043.5 5042198.3 3194039 3425490.1 2916888.8 2203635.5 3883492.9 0 3146769 0 4102696.4 3490253.3 6664760.8 3195622.4 4227579.4 2004428.8 2375931.6 2235108.3 3387482.1 3913142 2266126.2 4930086.3 2587629.2 3078528 3875537.5 3458133.9 2251227.3 0 0 0 0 0 6282423.5 4495198.8 2305184.8 2073329.8 2622470.9 2682600.6 3506828.3 4892243.7 0 2911703.7 2852541.1 4816680.1 3961039.2 3725969.5 2406567.1 3633070.1 4088864 2725860.4 4543802.1 5213661.5 3816468.6 0 0 4742353.6 4259135.1 2533499.2 2928266.3 4236164.7 2081235.3 1514738 0 5413112.9 5364577.7 0 4675762.4 1810777.8 5141248.7 3361619.5 4118213.3 4189923.8 6812131.1 4163435 729833 2948208.2 0 1872730.2 761.659_54.2 - - - - - 761.659 54.2 4 761.8217_65.2 3127542.7 5076188.2 4037901.8 6144164.1 4625650.5 7447060 4770658.2 3779913.8 5053430.1 6992665 4214683.8 7495586.6 4978011.5 4177789.4 4595766.6 4559339.4 2999483.2 5327428.4 5046167.9 5836856.8 4696623.1 5310879.8 4118392.8 4269211.3 4686087 4750247.1 3532384.2 6149883.6 6058843.3 4262532.5 6980560.3 4688135.1 7273129.2 4631242.6 4741187.9 6201973.4 4636392.5 4214646.6 2977431.7 5964483.1 6181354.2 5512218.5 5678195.3 2898429.3 6053181.2 6087134.9 2538682.4 3576642.3 3606373.7 5515049.6 0 0 5550483.9 5028149 5381916.6 4925747.1 3613392.7 4241613.1 3890254 4767762.6 4067276.4 5526099.7 5033795.7 4472986.9 5053050.7 5679908.1 4152731.2 4669957.6 4227699 4651029.2 5510262.7 3427996.4 5026439.1 4119415.2 4568589.7 4877995.7 5196615.8 4392215.7 4057571.4 5993974 7138479.4 3569596.6 5243287.2 5452087.3 4827839.7 4759159.7 4311058.7 5100392.1 5846092.4 5421372.6 3964929.6 12300066.3 4146935.5 5365486.2 6064991.3 4350972.6 4722795.2 4658519.7 4812294.6 4881503.9 0 4352296.8 5045722.3 5773150.4 4670504.3 5605650.9 4717804.4 5028914.1 4609774.1 6309719.1 4752776.4 3947921.3 5775542.6 5839529 5517230.5 4621469 6110624.1 5487180.9 3894638.9 5658271.7 3397964.3 5054367.8 4825242.9 5448312.1 5163197.1 4103058.7 4874110.2 4581320.4 4738544.9 4229172.8 5721542.2 5350423.3 5436531.6 5069938.9 4503439.5 12155933.7 5234852.4 0 5145539.5 4447917.5 3488963.2 4975309.3 3869943.9 4410336 5597139.3 4213012.9 3801882.1 5303331.3 3099588.5 5675955.6 3967811.1 3886690.2 4305462.5 5761864.2 2653752.8 5466048.2 4486535.1 3795107.1 4941741.9 4510706.5 4345586.4 4146384.8 3606881.5 4588468.6 6031162.6 8316381 4891799.1 3578554.9 7359177.9 5429630.4 4629210.1 6094442.9 5062867.8 4903447 5152552.9 5494829.6 3761125.9 7190307 4417540.3 5903440 3938232.2 5343566.7 5506367.2 2228241.5 4734670.8 5245375 6080719 6137210.4 4914188 6674789 4351628.3 3327101.9 4439743.7 3500161.4 6399036.7 6098087.1 4588097 5034447 3805311.4 0 4475171.5 4173915 5224221 5193133.2 4719272.1 12729288.7 4450996.5 5042462.3 4559663.7 5498055.2 5548457.5 5295678.1 5394340.3 4103796.2 5042717.6 4580396.6 4614587.1 4670659.1 4363523.4 5095805.4 5526378 5852539.2 4279497.7 4582854.9 5825300.3 4240352.8 5187516 4409539.5 4885992.4 4833033.9 4853730.4 4221758.7 5165995.2 4773973.4 3732451 4073715.2 4311716.9 6118046.6 5415108.8 6868700 4204904 4003273.6 4741719.4 5442105.5 4693165.2 4234235.3 5025959.6 761.8217_65.2 - - - - - 761.8217 65.2 4 761.9109_65.1 2856459.8 0 1842667.2 0 6213729 2164877.2 1709256.2 3548907.2 0 0 4546219.6 0 814210.5 2958370 2897521.3 2947644 2562007 3695709.5 0 0 2844921.6 4639303.2 3122357.5 5754565.1 3324677.7 0 2433230.9 0 0 4454855.5 0 0 0 3891952.1 0 3144408.1 0 4718016.2 0 4571343.4 3236014.6 2394167.4 3116298.7 3045755.1 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7219438.7 0 3209265.4 0 1659514.9 2698518 725350.8 2826444.6 0 0 0 4887481 0 0 0 0 0 0 0 0 7167079.3 0 13198074.3 1780834.6 0 0 0 1347586.5 0 6589099.9 0 0 1672153.3 0 5265163 0 1291995.3 0 0 0 0 2894406.5 0 0 2446373.5 0 0 0 0 2599954.4 0 1717042 0 0 0 2116043.1 0 0 0 0 2481073.2 3067172.4 1802706.3 0 1884120 0 11966410.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2020013.3 0 1937498.3 0 0 0 0 0 0 0 0 0 0 2536222.7 0 0 1842236.9 1086630.3 0 0 0 3517464.9 0 0 1935638.5 0 2122315.7 0 1211008.6 0 0 0 0 0 0 0 0 4108294.6 0 0 3801476.1 0 0 3632054.4 0 0 0 5969917.7 0 0 1706748.6 1992024.3 0 0 2199216.6 2936905.3 0 0 0 0 0 0 0 0 0 0 0 0 2505604.6 0 0 0 2743573.4 253234.2 2930017.7 0 0 0 0 0 0 0 763.5459_30.2 - - - - - 763.5459 30.2 4 763.5619_18.1 0 515068.6 0 17272305.4 0 77012.7 412934.4 5324193.3 1903618.9 858333.2 477696.6 353366 6008362.4 1122967.4 2746486.1 439961.5 2256681.5 2331420.3 1064510.1 1834363.1 11714303.9 1145881 778896.5 0 0 1712776.3 0 1320677.7 2123843.8 643890.1 0 9448246 0 1957383.4 0 1134988.8 0 0 0 9009969.7 14072249.9 536100.5 0 0 0 1236263.9 769604.3 334557.3 1007957.2 0 5296973.8 0 0 0 1820780.7 2546049 11047104.2 1352680.6 876066.4 1572182.5 1779336.2 0 1702444.9 33590.7 609168 1394701.9 2729497.8 941574.8 0 69952.9 64491.7 120605.5 3441172.6 1936867.1 0 0 0 54195.2 376010.9 2727170.3 85582.3 2524258.7 483788.4 1598564.6 958463.8 2328059.7 46421.8 1611397.8 3195134.2 31849.2 21288006.3 81789.4 1923598.8 1567149 3089719.5 774717.3 824149.2 60459.2 0 0 0 0 0 0 70099.7 67506.3 71564 4310218.7 94198.9 91422.3 787169.3 10664483.8 71344.2 91961.2 620958.1 88474.5 419546.4 729893.2 2271406.2 3095719.3 626920.4 1164028.9 3293594.2 4224258.5 80948.1 3100798.2 2164434.5 75736.9 21072808.3 103952.8 1138783 266620 2226606.1 7252636.2 1294133.8 4416799 3482147.5 53871.2 2427245.2 96536.4 100332.6 0 88083.8 1072509.2 1577770.2 2581662.4 71058.3 0 0 238178.4 0 0 1941156.4 11171940.4 501296.3 1483167.9 645209.4 1037762.3 3704192.3 2060538.5 1582927.7 260132.2 270609.9 1037834.5 247562.1 0 1263626.4 1306962.7 1529540.4 606983.9 1922090.9 1652704.6 268172.4 1782815.7 0 3909300.7 257789 772842.3 2856678.3 648737.1 0 1344327.6 1758989 269949.2 1779358 1077986.6 1279022.1 2632987.1 1433620.3 2010271.3 5619242.3 1141093.5 0 21999278.4 287344.6 1148478.2 0 249297.1 12910072.7 0 0 0 0 3253347.5 1333041.5 2879892.3 18334.5 821044.5 0 769382.4 0 26793.4 0 4012102 5451.9 868589.5 3916 565833.5 1766796.3 1502398.5 3359566.2 1174402.1 0 0 608315.2 21861.6 0 513664.3 3122208.4 1368312.4 1599216.1 9528562.4 6335657.8 4933851.3 0 21000544.9 821079.6 2729693.5 1678104.5 2886748.5 2062754.4 4059712.3 3368496.4 1113427.8 0 0 0 763.5619_18.1 - - - - - 763.5619 18.1 4 763.5774_54.8 0 0 0 0 0 0 0 0 1501865.8 915182 0 0 0 1277754.5 0 1091448.6 0 1239903.5 1629171.2 0 0 0 0 1756314.3 1825961.6 0 0 0 0 0 1218503.6 0 1404613.4 0 0 963662.9 0 2919838.3 1276601.6 0 2171678.3 1170123.9 0 994563.7 1339857.9 989789.6 1680654.5 0 0 0 0 0 0 2571784.1 0 0 0 0 1329662.3 1172830.6 0 0 0 1188217.6 0 0 0 0 0 0 0 0 0 0 0 0 0 2199512.3 1038297.8 0 0 1732574.8 0 0 0 0 1418838.5 1293634.2 0 0 0 1390768.5 827695.7 0 1476460.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1576847.1 1104728.5 0 0 2243749.1 0 655365 1508304.1 1321163.3 0 982251.4 0 0 0 0 2145498.3 1261394.2 2128515.8 964954.7 1242301.5 0 0 1244202.1 2105977.6 0 1259442.2 0 1206105 0 1834758.2 0 1248918.3 0 1744218.3 1813499.9 869131.4 0 0 0 0 0 0 0 0 0 1376430.1 1448325.2 0 0 0 0 0 1168064.3 1054010.5 1683913.3 1623558.4 0 1219710.6 974035.9 0 0 2032587.8 0 794919.1 0 0 0 0 0 0 820692 0 1216036.6 1113404.9 0 641936.7 1727457.6 0 0 0 975549 1529796.1 0 0 0 0 0 0 0 0 573233 0 0 0 0 0 0 0 0 0 1638901.7 0 0 0 0 0 0 1091157.6 0 0 0 0 0 0 0 0 0 1230065.7 0 1000470.8 0 0 0 0 0 0 0 0 0 1370939.3 0 0 0 0 2267973.8 0 0 0 763.5774_54.8 - - - - - 763.5774 54.8 4 763.5944_36.9 4414650.4 4655142.2 4254797.5 4293912.7 6098994.8 3597725.4 3291145.1 5606231.7 3599091.6 5128604 4043278.8 3111458.2 4882261.5 6688704.8 6021470 3659973.2 4976613.7 5808499.5 4458507.9 3572077.5 3706994.3 4710417 3353222.5 3713931.2 4336631.4 4506192.3 4453324 4300393.7 3989704.8 5453361.8 4275067.1 6899663.1 2828178.4 3852576 5746616.9 2931069.4 3262842.9 4494818.3 4325750.3 5176789.1 5966840.2 3758365.7 6883433.6 3627246.5 4833224.9 3678898 3564863.3 7454645.1 3933412 4483569.9 4440835.1 4894242.5 6302380.3 4253500.4 7840713 4974604.1 3998124 3864149 5960122.1 3849142.3 4850140 3609191 4972398.3 3741932 4109000.7 4444323.4 3644676.2 3762794.2 3804084.3 3366966.9 3761518.2 4820536.9 3318836.3 4305008.4 4274856 6074752.3 5197437.1 5778552 5934221.3 3500456.7 3381097.1 3308993.6 5478885.6 5618210.9 3990183.3 3180078.4 3964685.2 3997637.2 3940786.1 3645644.2 5825426.9 3005781.6 2879648.8 5290852.4 5401836.3 6258636.7 4000737 5887154.4 6127714.5 4101240.1 6274804.9 4216145.2 8419941.8 4375879.8 4794729.7 4257798.1 3404178.3 4278911.1 4753466.7 4233676.5 5032733.5 5016358.8 4508469.4 3917409.1 3532669.7 5132332.6 2902218.6 3490851 4854209.6 4449870.9 5219243 6344947.2 4386973.6 4608895.8 3961552.5 4711753.9 2178697.9 4052382 5225449.5 4159021.6 4324352.6 4919106.9 3066786.4 5448508.6 3951445.5 3973062.8 3731217.5 3181014.6 3435013.7 4312983.1 3812898.9 4227507.4 5122967.9 3323871.1 4240304.7 5326351 7728200.3 5420486.8 5139892.6 5273988.6 8050253.7 4975456.5 5042577 4492285 2723138.1 2859121.3 4969730.1 4539174.2 4216751.2 5383923.8 5580245.7 3682987.4 5393048.6 3063511.9 2680454.6 5623387.8 4419850.7 4234617.6 4708204.9 5610538.3 4105304.3 4476944.9 4670676.9 4843745.3 5058841.8 4314636.3 4968544.6 4336719.4 3229038.6 3962795.2 4489756.7 3943741 3680997.1 4053594.5 5171600.9 2487195.3 4365951.5 3505828.8 3131183.3 3476041.5 3423006.6 2846411.6 5800934 4805023.2 4172635.7 4610564 6377014.2 5878297 4531013.3 4345232.1 5150695.9 4819335.5 4963408.4 5249430.1 3104846.8 4966063.1 4742604.4 5364673.5 2738664 3096803.3 2791794.6 2828548.9 3496955.6 5625311.1 4302127.9 4056835.7 2937213.7 4380048.1 4250453 3349619.8 3969785.1 6808751.4 4595075.8 6126663.9 6861967.2 5745080.5 3544256 4126823.8 4023026.2 5188682.3 4700751.4 5262798 4742843.3 3876567.6 2732597.2 4338985.2 3003353.1 5969071 6017657.6 4079584.4 3961165.3 6522969.7 3888200.2 4804199.7 4612105.3 4518548 5054296.1 763.5944_36.9 - - - - - 763.5944 36.9 4 764.5243_30.5 28363621.6 45420558 32177959.6 43444165.2 44798841.9 15954353.7 15737160.8 37372864.2 14830621 32938958.6 16878389.1 14766981.7 40487827.8 11110260.4 66467158.1 31896663 73314398.5 31316971.2 12353103.3 51822993 38069433.4 33644141.2 29364037.3 26452478.7 35004097.9 39931825 54681544.7 13063285.7 35239112.7 33685830.7 60258193.5 117637030.1 24311282.4 29266820.8 33911958.4 19668602.6 27175027.7 28109641.9 22755160.6 66241457 14971164.3 33547391.2 156436386.3 66624686.7 47270763.9 40980506.7 53351104.5 36771835.7 34377084.2 26196958.5 50301287.2 47641806.3 48498579.8 47396850.5 18211157.1 49533542 16850140.1 13270062.8 67969002.2 15643874.2 26894183.1 19917247.5 68713723.9 20644048.3 29008823.9 62749844.2 49323132.2 35012639.9 75334257.7 116683151.5 19315401.2 53631289.2 17038518.9 19563798.7 39184942.1 47176234.9 47787736.5 29610939.9 28996680.3 41293926 23963016.4 45725457.9 70733304.2 138483816.8 23198249.7 37873178.3 20553998.4 50607059.8 20314149.9 63512316.2 28768564.7 15351577.6 18451801.5 24676633.3 98524388.8 33249039.6 31823045 29520183.9 30762545.1 45914925.5 39052276.6 39125161.5 53597566.2 31961334.8 53206253.2 32996254.1 96284964.6 20314146.8 41789761.3 62488155.6 59707918.3 25567147.2 37380291 35010035.7 29127026.1 25965121.8 23841115 25014385.7 31672968.5 15233357.7 28006778.7 23254495.5 12970380.7 39094890.9 71602007.9 56118142.1 10487619.5 26854594.4 17684343.1 36744763.1 19680175.8 15088217.4 37039736 27828991 19991569.5 18418266.3 80990337.3 0 19033259.1 41510108.8 23227408.4 33251838.4 31045560.6 31491309.4 41059125.3 119020151 95153284.6 100185085.9 75870599.3 63388099.3 43900173.3 15977385.3 14644827.4 28720741.9 43790808.3 14846076.3 14403236.1 26087689.3 16636133.5 44135902.5 18625790.6 18916613.7 23711208.3 14700041.6 34301872 44062563.3 48558650.9 108261535.2 21664719.8 25885478.1 46546916.1 12338386.4 0 62616830.8 25057056.2 26522719.1 31387486.2 40943706.4 57562688 20650492.4 20593194.5 22375549.9 43350969.2 33416773.4 58211908.9 17791046.6 65332142.1 12270562 56763145.1 22639788.7 22985610.7 26123796.7 26062193.5 46971753.3 32418818.6 36958372.1 135748659.3 101239117.8 52099358.1 35234166.9 41699062.8 56828610 53327379 65005841.7 26003354.4 45910768.9 67592626.8 75255906.4 10728836.9 7264912.8 20777561.2 37700236.7 0 32669577 34596496.3 117635173.8 0 25102539.7 60923438.9 18994690.7 10539807.9 51361378.6 46692291.4 40040065.3 41690066 17623291.5 47080689 35179007.3 30695166.6 32764643.2 13605407.7 46489330.4 88960520.7 33244746.2 0 71179575.8 6904738.7 35336400.5 9847921.8 79838135.1 22591850.2 43587093.7 11253580 27266088.5 32098528 24405329.9 32776790.5 764.5243_30.5 - - - - - 764.5243 30.5 4 764.6174_54.4 4217725.2 14202442.2 4155738.1 1901574.4 0 7962985.7 6215912.4 16157094.7 10644520.5 7884439.2 5376421 6839770.5 7715251.4 7255183.1 13215943.3 7029268.6 8539306.6 4720805.5 4749274.9 7861731.6 8944303.7 7208035.1 7916889.4 8819343.9 7366308.2 11686515 11288892.5 5225394.2 6852012.1 6981288.5 9624165.1 7013777.2 6868518.4 5734725.5 4762232.7 7347066.7 5948060.6 5020017 7556443.7 8074145.1 9753507.6 9162901.3 7518852.9 7841402.1 5778669.1 0 5321573.1 4618140.2 3627520.8 5246177.4 2355293 7550125.8 8135948.5 0 7285622.2 5161444.2 7482471.4 6502272.9 3243474.5 4424393.6 5775578.3 0 10045033 6067354.6 5845382.1 13607344 7775402 6123050 4737499.9 10315922.1 5838022.9 7480583.7 5192491.5 7134002.5 0 0 6542978.5 8015276.4 5951551.2 7883142.4 4659748.6 2497185.9 13794712.5 18871793 7348994.3 5543449.9 6400401.3 7643494.7 3321293.9 6285072.1 5603066.7 7897169.2 7007017.6 6370360.7 8606322.2 6565375.9 6149936.7 0 0 7667716.9 0 11517525.6 8178824.5 6130214.5 4960485.9 6002301.3 6347327.4 3596501.9 7429597.2 7286722.1 6020391.1 8882698.4 6204768.5 8087729.8 15631231.6 6911801 6476456.8 6073153.5 9600980.6 6209503 6942342.4 5520025.3 11732623.2 7708019.4 4395110.2 14837852.6 0 4329631.5 7448635.9 6761688.1 7337118.8 5173675.7 6945936.4 1809958.2 7667029.6 4495579 5940343.8 0 6964055.4 7010864.6 3382261.6 6145908.2 8563719.8 7111432.9 10540389.4 5270642.6 0 11039115.9 4704720.9 5006786.2 3401882.3 6019310.3 8391267.6 7294868.2 5576464.4 6158853.2 5068757.3 6930804.2 6855831.8 5236991.4 6093848.2 6862252.5 5861853.7 6230023.9 6334384.3 7510112.7 5342720.9 8405725.6 8002880 5638449 6215491.9 12639958.4 8721250.2 5004672.7 0 6934943.2 20350157.3 4316155.4 5803757 5536985.3 6450232.8 7930320.3 7672602.6 11942542.4 7033228.3 7635644.1 5580116.2 5488293.4 8387153.5 6395467.6 6409786.9 7041630.9 5463228.1 8255788.6 7956656.8 5896694.3 15856880.8 0 5671726.9 6069820.6 6893759.7 5703831.7 6657072.3 5965818 5456384.9 6867502.6 4665675.7 7430882.7 8139465.8 7989422.8 5755043.1 4320643 0 7236483 6336486.6 0 6501379.2 6420182.3 0 6980973.5 4240180.8 7440970.4 0 4668918 6279650 6141868.4 6005875.4 8493815.3 7470681.8 22031988.4 5721475.6 6112513.3 7543475 7302288.7 0 7818089.4 7820438.1 0 6381887.6 7216137.5 6474072.6 4221066.4 7760268.3 5659828.3 14565686 7106063.5 0 764.6174_54.4 - - - - - 764.6174 54.4 4 765.3845_66.2 0 7574125 0 0 0 0 2238435.9 0 2521649.2 2778774.2 13769355.6 3082559.6 0 0 2463705.9 8173077.6 0 0 0 3130452.2 2894043.8 0 0 0 0 0 0 0 5130347.8 10404883 9147054.9 936009 0 3993201.2 950040.3 0 1740395.4 2799914.8 0 0 0 2517833.6 7722147.7 3021539.5 2509822.7 0 17979644.9 838968.7 0 0 0 0 0 0 4680840.5 0 0 6455968.5 7500011.3 0 3933267.7 0 0 14442975 0 0 0 0 0 11224687.5 4940338.9 0 13499571 0 0 0 0 0 0 1758376.1 0 5398936.5 0 568910 1679216.8 1547085.8 0 0 0 8788518.6 0 0 0 0 2160715.6 0 1628800.6 0 0 0 7789875.8 0 0 0 1987007.1 2967592.1 9044123.8 2620314.7 0 5805587.1 2627229.6 2151375.6 0 0 2977791.9 2247776.4 0 0 2225823.5 4667628.4 5441440.5 0 0 0 2220784.3 0 0 0 1826763.1 6192623 0 4458989.3 0 25783929.8 0 9038913.4 7231579.4 0 4256534.2 0 2281958.3 7214035.2 0 0 3599762.8 1975665.1 0 0 0 0 0 0 0 3457508.3 0 0 2112886.5 0 4111948.8 5107117.8 0 0 552960.1 0 5215046.8 2637316.3 2719121.8 0 0 1110095.4 0 0 0 0 0 13830492.1 0 11120459.4 0 2459025.2 0 1434991.6 0 0 0 0 0 8459788.6 8552118.2 0 1417830.6 13080624.8 0 1257645.3 0 0 0 0 0 0 0 0 1432845.2 0 0 0 6051090.7 2754795.3 15339015 0 6860386.4 2552575.7 7673252.3 7814092.2 0 5112288.4 0 480960 0 0 0 0 0 0 0 375825.5 0 0 0 0 1416046.8 7536567.1 0 0 0 0 0 5477863.7 16205179.7 1520829 0 1959419.1 5870061.1 0 0 2384354.9 0 765.3845_66.2 C09027;C09037;C09441;C10904;C11812;C19435 Akuammine;Aricine;Fetidine;Cabucine;Lochnerinine;Hydroxysenkirkine 2M+H;2M+H;M+2ACN+H;2M+H;2M+H;2M+H Multiple NA;NA;NA;NA;NA;NA 765.3845 66.2 4;4;4;4;4;4 765.5064_56 11663531.3 0 1779076.8 2904963.2 0 0 0 0 2497966 2414166.7 0 2694230.5 3062607.3 3225840.8 3542564.2 2418187 2783200.1 3287609.9 0 3452232.9 0 3525080.9 0 3953511.5 0 1951526.2 2434454.3 2307413.7 0 4632158.6 0 2547228.9 3291351.2 3004932.9 2362799.6 0 2502990.9 0 8563385 0 3236460.5 2520103.3 0 6118062.9 2568621.1 0 0 0 0 1644598.6 0 0 0 0 7518137.7 0 2542425.9 0 0 0 3179823.9 3450641.1 0 0 3106633.8 0 0 0 0 0 2643986.2 0 3207139.9 10784794.9 0 2887161.3 0 0 3354493.3 2834280.4 2804871 0 0 0 0 0 2608022.1 0 0 3368231 0 0 2031710 3179339.4 0 2857064.4 2611410.1 1756755 0 2163557.2 0 0 0 2892152.2 0 4274234.5 0 2297166.9 3910966.3 0 5457804.4 0 0 0 7417989.5 2366745.7 3250797.3 8933243.5 4794636.1 3848021.5 2197565.3 0 3553770 0 0 0 7563137.2 2045925.9 1918235.9 2133554.3 2254147.9 4344183.1 0 2636736.4 3439016.6 2385064.3 0 2486027.2 2311184.4 0 2572712.8 2297595 2255608.1 0 0 0 0 0 0 0 0 0 2848238.2 0 5675740.8 3255813.1 2677143.4 0 0 0 0 0 0 3145211 0 0 4395888 0 3009155.1 0 0 8013369.7 3119324.6 0 1616024.2 2944772.9 2546614.8 0 2841594.5 2947049.3 2469161.7 0 1940389 2225766.4 0 2643322.4 3939215.6 3366813.3 2329528.1 11060754.4 2514991 0 1999961.6 2433318.5 0 0 0 0 1414428.1 1459568.9 1660917.7 0 0 3100367.9 2727919.3 3688614.2 0 3142279.1 0 3647889.5 4259440.3 0 2754755.5 4911687.2 0 2985907.3 0 2713197.3 3134295.5 2864067.1 0 10273786.2 2034950.8 2688931.7 2876116.1 10445870.4 0 4084815.9 0 4010715.1 2818977.6 0 0 0 0 3504292.2 2480807 0 0 0 2820812.4 0 2511271.8 0 0 1411783.2 2687422.5 765.5064_56 C14044;C14045;C15935 C25-Allenic-apo-aldehyde;(3S5R6R)-35-Dihydroxy-67-didehydro-56-dihydro-12-apo-beta-caroten-12-al;C25-Epoxy-apo-aldehyde;(3S5R6S)-56-Epoxy-3-hydroxy-56-dihydro-12-apo-beta-caroten-12-al;(2S)-Deoxymyxol 2-(24-di-O-methyl-alpha-L-fucoside) 2M+H;2M+H;M+Na Multiple NA;NA;NA 765.5064 56 4;4;4 765.5133_48.9 22808226.3 6102731 6435506.6 12435117.8 13663064.7 25616362.6 28670799.3 15695323.8 21114569.9 20354881.7 0 4511641.4 21240414 7004521.7 17727160.3 22028206.4 12892445 22974198 0 13924751.2 14920834.9 21316983.5 27109501.3 13404952 28984924 7646015.2 8672861.8 9740384.9 17413718 24143508.1 28390334.6 20281075.6 7341466.1 12485578.4 27429444.4 21948587.4 16563848.3 14048848.3 23604581.7 24669786.4 10701575.3 19470848.1 15227444 13884797.9 12444822.8 27488473.3 32670992.6 19738652.4 12735509 9260215 12986379.7 10909626.3 12998731.5 15770758.1 9748050.8 19212931.4 7496900 15885806.6 24905835.9 34625161.2 10351925.2 18910950.2 25083359.6 20414890.9 12673386.4 28118324.9 21743558.1 17472705.9 26300543 21582065.7 17017261.8 14114931.4 14441860.3 36207867.9 12237548.8 12209167.9 20089461.1 12651811.5 11306335.1 17172549.6 31313620.1 35092425.3 30431876.4 17392839 17504919.3 10612430.7 13543752.4 25361374.3 21491354.6 13581418 25642107.1 10552231.8 7554549.8 9963183.9 15105504.2 10398534 22833803.5 23852036.9 20046473.4 7885524.6 10254581.2 13126283.8 15015089.2 12526922.3 15788624.9 17788300.5 19248876.8 15778265.3 13067299.2 21344608.9 19096452.4 19164242.8 39964031 24528232.1 22563737 9643890.4 11856505.9 10746236.1 11073691.9 14284416.2 15233506.2 33591029.4 10882685 15762071.3 24962077.9 19458550.4 19740977.3 10307652.1 12290469.6 17096931.3 10451676.1 13517614.3 31735707.5 11594430.1 10833837.9 17168012.9 16251419.5 8871793.7 9568480.5 19354486.6 24278196.1 11765710.7 42078668 12042977.9 26210632.6 22580389.9 18163243.5 24288899.3 19148831.2 11412037.9 13618989.9 0 9357739 20837711.5 11894461.7 10957862.4 12232064.3 0 0 27877323.8 0 18962872.6 18496956.7 8445810.5 44936869.6 40629288.4 16511031.3 20607466.3 10965340.2 28533175.4 27564320 13372517.4 14013942.7 27834146.9 6955215.6 13107751 14636439.8 0 18812626.9 14766768.7 19008081.4 15112442.8 10019762 17216281.4 21655049 10422634.3 14727624.6 11844252.9 14496482.5 19092609.2 20461233.8 13692400.2 11441318 18063241.2 21881862.2 21951343.3 21181551.7 16160543.4 10142991.6 7966318.8 9139143.6 25376148.8 20227536.8 38816865.1 15729527.3 22985527.6 23418404.3 16688772.1 0 13815277 32679868.4 26514990.2 12999338.2 36039551.6 23641812.1 19595854.3 0 15063586.4 12907584.8 8863516.2 19404322.6 14641630.7 13131334.1 10006756.8 14531547.5 20319492.4 30084345.6 13251092.3 19517487.5 11176064.7 11992028.4 12078955.6 19362814.1 17773184.7 9745960.1 16100793.6 7520051.4 24134419.5 0 21787697.1 12216237.4 18965859.8 10194559.6 26001275.3 11980120.4 5736660 11666531.6 765.5133_48.9 C14044;C14045;C15935 C25-Allenic-apo-aldehyde;(3S5R6R)-35-Dihydroxy-67-didehydro-56-dihydro-12-apo-beta-caroten-12-al;C25-Epoxy-apo-aldehyde;(3S5R6S)-56-Epoxy-3-hydroxy-56-dihydro-12-apo-beta-caroten-12-al;(2S)-Deoxymyxol 2-(24-di-O-methyl-alpha-L-fucoside) 2M+H;2M+H;M+Na Multiple NA;NA;NA 765.5133 48.9 4;4;4 765.5251_32.4 20784146.6 24592768.2 18314767.3 20593445.3 15987566.2 16572262.6 25654236.9 42288044.6 5693739.6 20370694.6 0 19199083.9 23164466.4 40868987.1 36924008.3 18595228.5 41026275.5 16451901.2 51714194.1 35312051.3 24133900.5 15900764.9 48704418.8 11797890.3 17140757 23426835 29339555.8 6027684.6 24810982.3 16816230.3 36132601.4 75694477.5 8733112.3 15052635.1 17944709.1 56908964.2 17011059.7 58517991.8 11255408.5 30301552.1 3168007.7 16401923.3 95184030.8 36448439.4 25318647.9 40919892 30437951.8 20495201.4 14391623.8 14119213.6 33454058 32871090.5 31004184.9 36358293.9 11213083.1 32421938.9 35590857.1 40045026.2 47843611.5 9324205.9 17943789.7 11256300.9 45729336.8 11554124.2 18615143.2 42586979.8 34600505.4 23423633.1 51301605.3 77024961.1 9913980.6 33346841.5 9591267 9051182 32884190.7 34942698.5 30300993.3 20664072.3 17746045.4 25390672.8 12206645.7 28752341.1 46488877 96496708.5 14852367.2 24246498.5 11725760 34436395.7 15624159 49990021.8 28520084.7 9282796.3 6883357.8 17631542.9 63894569.4 18624390.1 17660063.6 17813775.6 23547423.7 26123618.2 31735732 24955583.7 31705284.4 20534856.1 37930259.5 38631358.4 66860005.2 14588929.2 28080393.1 46201782.8 43766958.4 17768924 28382792.5 24676635.3 21269845.9 16552770.5 15255322 9816032.2 33180739.8 10441151 19664169.6 14318023.8 10122671.7 25788823.9 52400724.3 35818227.9 0 15751923.7 11738184.2 24578094.9 13571878.5 11204745.1 27611362.9 14864734.8 12052956.9 10448578.5 50333026.2 75224.5 8709777.8 29418942.9 11381837.9 19874904.5 17009222.7 14940799.5 26924164.3 78697812.5 64467904.9 65933215.1 51418371.9 38540417 21931691.9 8588470.8 0 15119731.7 18892226.6 0 15358529.8 46754675.9 33903138.4 33932619.1 0 23758144.2 11583268.5 55249470.8 16264145.9 24917665.2 26262012.3 72001723.7 6752818.7 51671789.9 28359114.7 4674301 45538768.1 36344236.2 17616615.5 13678540.6 16303378.7 23907838.6 34175579 17617800.1 10317645.8 8755577.9 17640638 13496973.5 31225458.9 41443992.4 37141924.3 15185831.8 34198046.3 29130980.4 7230356.1 11335168 11086454.1 22125791.9 23480284.8 19024634.6 75120514.8 77678733.8 25244712.8 17753086.2 22092540.7 26074199.5 25551997.9 27015660.5 12356795.4 24293071 43337381.3 34457636.4 64546141.2 0 12802221.9 21929131.3 15099097.3 17794612.8 20628432.1 56106634.6 101148299.7 17569613.9 29219957.9 47118852.8 45600319 31736980.3 23735040.6 30935031.3 24001489.3 12673198.8 26180104.8 23074328.1 44948924.4 12542263.8 11153251.3 11702094.9 34865317.7 21040647.5 2557756.3 30477933.7 0 24420194.2 67126340.7 35487157.6 13828585.5 18739825.6 7019652.3 13427984.3 19424093.1 14975104.2 13306060.7 765.5251_32.4 C18894 Spinetoram M+NH4 Unique NA 765.5251 32.4 4 765.5788_54.8 7404740.2 0 408787.1 11487860.9 5852899.1 0 0 9389742.4 17851570.4 14858751.9 5676426.7 4255356.2 5671694.2 5390855.8 5430696.2 4846056.2 3612147.1 7074583.8 0 6854172.8 9590208.7 17038676.6 26113092.5 8162674.1 0 2021837.9 3694251.8 12879655.3 0 0 13309615.9 10345624.2 5400595.9 5627377.9 4883811.6 0 7082755.2 3831882.7 16607876.2 0 4531896 0 11136290.7 8197043.4 5760584.8 23899137.7 0 0 9252044.6 2290194.4 13417817 0 0 3218783.9 5093121.6 7637503.4 3350614.9 0 0 0 29051968.3 16539788.8 0 0 5371571.4 0 0 10925565.5 0 11609414.8 10630800.2 20641733.8 4899700.1 5418560.6 3299077.7 8621000.3 9252269.9 0 7012262.1 3189086.4 3776333.4 11320301.3 0 11846502.8 16704668.1 10257700.5 3728354.3 13196270.1 0 5521054.9 0 3876227.5 4051799 7276359.6 0 5919372.4 5363490.3 4959770.9 12034043.9 4656986 10986645.1 0 13819865.3 4684784.1 24486304.3 0 10357351.1 7256954.7 7174049.6 8016484.3 8374173.2 0 0 0 0 14185817.8 6368695.2 5444258.2 8345828.4 6356546.6 4552942 0 5139295.9 16361318.8 0 0 0 10538686.3 5766947.2 4758673.9 4751256 5317517.6 0 4473890.2 6119521.5 6357417.1 0 305133.7 3965381.8 24527262.6 3253860.3 7033284.5 3642204.3 0 0 15653049.7 0 0 0 4650700 6626755.3 10840567 4568694.6 0 6123319 5669871.4 7895817.2 0 0 0 0 12223171.4 0 0 8438595 13754844.1 7370781.6 20887155.9 4683401.1 0 0 5482384.8 5898708.2 13723947.9 31319961 6436211.5 8360069.8 0 22305618.6 5955677 5554929 0 3852122.6 5924616 0 4484891.4 8918592.3 10802462.8 17116961 4112053.5 4083084.2 13164726.1 10618720.4 4025629 0 0 0 0 4236852.1 3599151.3 3521661.1 8276485.4 0 7099889.9 13664250.3 0 0 5863451.8 17786647.5 9483674.8 4548817.9 0 5157647.1 0 0 7394209.6 0 5845325.2 7194231.7 0 0 0 3574030.5 10855892.5 5371675 0 0 20249909.1 0 15538889 5278499.5 0 8459889.6 0 0 4874348.5 6117562 0 4965390.5 5952547.6 4358621.8 24657578.8 23645965.7 0 5701008.8 3673758.8 4112339.4 765.5788_54.8 - - - - - 765.5788 54.8 4 765.836_65.5 8611164.6 4618706.4 5128095.9 4730370.7 4908636.7 6120386.5 5468574.6 5681613 6439174 6051930.5 6016872.9 6663256.6 5785987.7 5899701.9 6190159 6031084.2 5499599.6 5556360.9 7102560.2 5861211.5 6309323.5 5696738.9 5093006 5944124.9 6215196.1 5337877.3 5408271.5 8611150.1 6161083.6 6043333 6286358.5 5077556.6 6977205.3 6212529 6406916.6 6140032.7 6253536 6063185.7 5562130.3 6019071 6901956.9 6094390.6 6206986.6 4587557.4 5772873.1 5687123.7 5431581.3 4682350.6 5408253.5 5726416.4 3642489.1 4130752.6 5125840.9 5309098.2 9857291.8 6504087.1 5702001.8 6426679.4 5696577.9 5173582.6 6019403.6 5586267.4 5846193.5 5960060.9 5395231.1 7054245.7 5116193.1 5904330.7 6503217 6395960.1 6115327.6 5991082.6 5770681.8 6241098.4 7469299.5 5088953.5 6203586.4 5658570 5589943.8 6005299 5293879.9 5939663.8 6664009.1 5930510.7 5740442.1 5541425.2 6454062 6145605.6 6048860.1 5598343.9 5777301.4 5488777.6 5511548.3 5811337.4 6089949.7 5161486.8 6061877.5 4647730.9 4821716.4 4304987.3 5906216.5 5552915 5210572.6 6611464.3 5649284.8 5658672.6 6960189.6 6853278.9 5549320.6 6193389.4 5975926.7 5639536.8 6300971.2 5517259.4 6097683.9 6364336.6 6699210.9 6088112.1 5951505.7 6051315.2 4834949.3 6456451.5 6067204.8 5049971.5 7331946.2 6595944.4 4629802.7 5652912.9 5823005.4 5778649.9 5544135.8 6575459.7 5868630.4 6564560.6 6147188.8 6224492 5910555.2 1854321.4 5976234.9 5677960.4 5648080.7 6834510.3 5426218.9 5157128.3 6355492.6 5891818.7 5474663.6 5246181.3 4040516.6 3904535.9 5116273.1 5181456.5 5212119.1 6718897.9 4776969.3 6440375.4 5614973.9 6146086.3 5135746.8 6399952.7 6109404.7 5613014.3 5847679.9 6715553.8 7187700 7903895.6 6535310.8 6677420.1 6726120.8 5233126.8 5947051.3 6769159.1 6761571.8 5382403.5 5276447.3 5762237 6442342.5 6269209 6459076.6 5704073.1 6919860 6984359.9 6037534.2 4718079.3 5140249.7 5514006.6 5493176.3 6447106.5 5540870.3 5985407.8 6145575.2 5514807.8 5763849.4 5161759.2 5967592.9 6376702.5 5580375.6 3649571.9 4018661.1 3669422.6 5051802.7 4625556.4 6860529.6 5971632 6597622.8 6273468.5 5638104.1 5956611.3 6321744.7 6582802.1 6732398 6226647.2 6396851.4 5967553.3 6122466.8 5567800.2 6101850.5 5893960 6755457.4 6718431.1 6220922.6 5676463.8 4739486 7510573.6 5837413.4 5553594.1 5932545 5579598.7 5847472.5 6324205.4 5736585.8 5866737.8 6274946.8 6104205 2716245.8 6430231.7 6585332.9 5693049.7 6894676.1 6049859.1 6217949.5 5481535 6295408.6 5036890.4 5133995.8 4118969.4 5545724.3 765.836_65.5 C08381 Hexacosan-1-ol;1-Hexacosanol 2M+H Unique NA 765.836 65.5 4 765.9876_41.2 9960607.9 3162273.7 8773353.8 8590544.4 12865523.1 6536439.5 7287061.6 10316803.7 6926895.7 12734749.5 10318444.3 10295366.4 12736167.7 9349846.8 14169803 6887228.4 7964915.2 18843408.3 8505669.9 9543016.7 16724002.8 4297400.2 5520477.1 9692517.2 13905366 10576746.4 10296533.4 5688450.3 3513370.5 11649947.1 13667658 8173839.4 13456991.5 17147484.7 6803620.1 8458732.2 14830900.7 16155561 10989672.6 19362648.7 7676708.6 8421846.8 11892993.6 8211736.6 6847643.1 9200729.6 7918896.1 6137408.9 10948594.2 11104118.4 4110170 6829489.2 9593403.9 15380833.9 10745987.6 11420999.2 9551386.3 9226352 11064282.2 8705730 5871222.8 20075690 10487823.7 12411195.4 9551821.6 12209379.9 7363756.9 8209487.8 13978570.1 19025599.9 15526424.4 12671506.7 8665338.3 4097184 12240840.4 14492518.6 15702845.3 10662948.7 9968902.2 10260868.4 4594610.5 7586505.7 7637120.6 7900855.2 3734167.6 6166013.5 4127977 10816451.5 7955275.9 10002354.3 6852727.5 4990005.1 4466412.5 0 13210119.9 6471048.5 14621897.7 10954013.9 8629161.4 5803181.6 4299221.8 12183064.6 10189221.3 11988966 11875311.2 14705692.7 20000472.9 9794205.1 7030211.9 11093104.9 13392555 9872480.9 13500720.8 6853338.7 6501459.2 4006422 12762175.6 12621975.7 14511744.9 6089308.3 9894220.8 14043642.8 8131978.4 11516155.2 14658905.4 10157254.5 9949327 7206845.1 8104800.1 8997097.5 11534025.7 6472049.2 12230233.4 10051592.8 9576126.4 0 20441668.7 0 6521109.9 5462890.1 5076127.6 3786299.5 7350204 11847384 2891150.6 9537606.9 13508089.2 11436466.9 8068675.6 0 10013270.2 4505456.7 12909593.9 11412265.8 9192437.1 10352669.3 5565986.5 10745654.8 10329811.4 10038799.3 8683648.9 6118954.6 8980308.2 8364248.8 17906923.7 9651882.9 10236331.6 11536747.3 3412467.2 5596826.3 11321816.7 6917357.6 15491509.5 11281078.2 0 5292409.6 11177756 16999391.1 14350659.3 7945347.5 5509160.6 12960149 17710735.1 3342568.1 18326980.5 12884596 12773089.4 8456822.3 16277034.5 7079278 7467350.1 10211056.1 10137331.9 16504831 8600006 7343001.9 10522055.9 9767035.6 5537047.5 5818108.7 10471240.8 8597586.9 9947700.2 4844059.5 11029596.4 12703097.2 11039986.1 15518636.4 9443441.7 11148795.1 5941752.6 3895090.3 7925327.3 7144285.6 15814426 7830610.1 11620087.3 16835434.8 10279624.1 9240109.9 2860364.4 10645710 12005309.9 11600141.6 6312921.7 11392417.3 7114345.9 17954041.2 15146205 11651233.8 14064293.6 5910671.1 7209278.6 17419283.3 0 7972005.2 13753241 9660860.1 12535750.2 11294286.2 16790885 6658029.5 4434230.3 9381919 8587141.5 4617078.7 15095038.9 765.9876_41.2 C04494 Guanosine 3-diphosphate 5-triphosphate;Guanosine 5-triphosphate3-diphosphate M+2ACN+H Unique InChIKey=KCPMACXZAITQAX-SBTUYZBDNA-N 765.9876 41.2 4 766.338_65.5 4073916.6 4431010.5 5092328.4 4630227.7 3231766.5 6035103.5 3821030.7 5240850.6 7558980.6 4977403.7 4080410.8 3687264 4510563.9 4395795.3 4515526 3548061.3 2684973.7 5546865.4 5733396.1 5963266.3 6577832.8 3813135.4 5449922 4865639.5 5803398.6 5113098.9 5734420 4820325.2 5988529.7 3624957.6 5358555.5 5770046.4 4322047.4 4749842 3783713.7 3966049.5 5492165.8 4875576.5 5547343.5 4916310.8 5009065.3 5831842.5 5390126.2 4798910.2 3424800.7 3506956 4177235.2 4316284 2489446.3 4348402.9 4069547.3 3898443.8 5758455.1 3646802.8 5351241.7 3941791.1 4125900.5 4787146.3 3461198.4 4296127.6 7910268.2 6319426.7 4309001.6 5295379.8 5291530.6 6709784.7 2989304.1 3832058.7 3959518.4 6188710.2 6709335.3 3900596.8 4968269 4434364.7 4719776 4155885.8 5080815.3 4992342.5 4810304.1 5581234.3 5452915.2 5213019 6339652 5409738.7 4457960.7 4261171.2 5478313.6 4332186.6 4400495.5 4806997.6 4241502.2 4270651.7 3456125.3 4712017.6 3777392.6 3890449.8 3467059.7 4804510.8 3969135.3 4733124.9 3565004.7 5964305.9 4763546.3 5489657.7 4211428.7 3490806 4558129.7 5822969.8 4068321.9 5677992.1 4222537.8 4501316.5 5250565.1 4312040.5 5092309.7 4321484.7 4589552.3 5213784.8 4345985.9 3966359.9 3043949.9 6443202.3 4786524.2 4795120 4154162.6 4078511.5 6761767.7 3569415.4 4010387.6 4549850.4 5346962.7 4776562.6 5428046 5557308.7 5357499.1 6009826.3 4560363.9 2172181.2 3986432.7 3040999.4 3919457 6519286.9 3974340.2 5420010.1 3995379.5 4378638.7 5943315.6 3756995.7 3907215.9 3688008.6 4633119.3 4151526.1 3320003.1 4313278.5 3955271.3 5062060.6 5350850.3 3407280.3 4083472.1 4277970.5 5030108.7 4734826.5 3721948.3 4932527.1 5106833.9 4866070.5 3985731.4 3329650.6 5506998.9 4701595.3 2626557.8 4534694.4 5104259.7 5484325.9 4975643.6 6130363.5 5689478.4 4557516.4 4685375.1 5943578.8 5874492 5617299.4 3155380.7 8294660.5 3844977.6 5221428.1 4913712.3 5399110.8 2698761.1 5509527.4 4952758.4 4711243.9 3871329.6 4934193.1 6261674.7 3909359.3 6143196.7 4600482.2 4207360.9 4351617 5150868.5 5413060.9 4920903 4205743.9 4977188.6 5315536.7 3945285.8 6225597.1 5723322.7 5287497.3 5750684.5 4505403.1 6017405.4 5217257 4926737.1 5786345 4226749 5149917.9 4743020.1 5332241.7 4639128.5 6048492.4 3986761.3 4231912.4 4193188.2 4911621.7 4472704.6 2969874.5 3944771.4 4773021.5 5082741.7 3203311.3 3549505.1 3938741.5 3290023.3 4338833.4 4519478.6 5205697.4 9140992.9 4481257 4603306.3 5164861.8 3595841.3 4930246.6 4288869.4 4705891.2 3282330.5 766.338_65.5 - - - - - 766.338 65.5 4 766.49_41.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9692118.5 0 7460290.8 0 0 0 0 0 0 4908575.9 0 0 0 0 0 0 0 0 0 0 0 0 0 10938021.8 0 0 0 0 0 0 0 0 0 3538216.5 9540589.6 0 0 5520186.7 12830742.2 0 0 0 9129556.4 0 0 0 0 0 0 0 0 0 6698513.2 10514716.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6157378.4 0 0 0 0 0 0 5008395.6 0 0 0 0 0 0 0 0 10611599.5 11071548.7 0 0 5488457.3 0 0 0 6637922.6 0 5527328.7 0 0 0 10639093.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13684870.3 0 0 0 0 0 0 12183228.4 0 9659216 0 0 0 0 0 0 12500537.8 0 9573990.5 0 0 0 0 0 0 0 0 9328345.4 0 0 0 0 0 0 0 5806045.5 10477745.2 0 0 0 9777160.6 0 0 5950140.5 3948492.7 0 0 0 15131767 0 0 7711013.2 0 0 5980486.8 0 0 0 0 0 10328904.4 0 0 0 0 0 0 0 0 0 0 0 0 10163010.3 2917808.9 0 0 0 13098092.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8743866 0 0 12043123.4 0 0 9179793.5 0 11253714 8035582.5 0 0 0 0 0 0 0 766.49_41.1 C14630;C15088;C15253;C15317;C15321;C15369;C15408;C15446;C15447;C20096 9alpha-Fluoro-11beta-hydroxy-6alpha-methylpregn-4-ene-320-dione;4-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate;4-Fluorotestosterone propionate;16beta-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate;16beta-Fluorotestosterone propionate;9-Fluoro-11beta-hydroxy-16alpha-methylpregn-4-ene-320-dione;6alpha-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate;6alpha-Fluorotestosterone propionate;9alpha-Fluoro-11beta-hydroxy-2alpha-methyl-4-pregnene-320-dione;9alpha-Fluoro-11beta-hydroxy-2alpha-methylprogesterone;2alpha-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate;2alpha-Fluorotestosterone propionate;6beta-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate;6beta-Fluorotestosterone propionate;16alpha-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate;16alpha-Fluorotestosterone propionate;Pseudoargiopinin I 2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;M+Na Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 766.49 41.1 4;4;4;4;4;4;4;4;4;4 766.5378_35.4 54988984.4 106865589.5 41883733.5 39464028.8 49905761.8 0 38847136.8 47711545.7 0 0 28598289.1 14374295.3 34869119.4 6859129.5 66581677.5 39014255.8 48126783.9 34273030.7 36788833.9 0 35181656.8 22598340.7 45415385.8 50421198.3 0 36856549.8 35741631.5 38129541.3 0 56131667.9 0 113325761.6 0 0 46013802.9 32092949.9 50680228.1 43309328.9 23167407.1 42562348.6 13460395.3 88179595.8 122036222.7 0 0 0 41928798.8 47792682 47252607.2 0 153470810.6 66409690.1 59507235 72098649.2 20553580.5 77166667.3 21702226 0 48089488 0 74348531.1 98379084.9 51443304.5 25010896.3 42244717.3 50576488.5 30619892.9 30491694.6 46898710.3 87876272.7 57544988 98499690.5 23938723.8 47604963.1 108453348.8 114127672.5 49499207.6 45432746.6 66993398 45015127.3 36820017.9 0 0 68094735 25702078.3 18366248.6 0 48623065.8 23669698.6 38130378.4 32069765.1 38843638 3785380.7 59959699.2 86575411.7 41810043.4 37824888.7 0 105186171.7 103800591.9 99568791.3 64171807.5 32192974.8 0 89787372.6 48573992.7 84718274.8 50321189 48893347.3 63972443.5 59776304.5 0 33503274.8 48040994.9 41144808.6 16064717.4 0 41810908.4 34815157.5 0 42153588.7 54645976 22162356.3 70354975.3 0 49890436.4 0 30658186.3 33765610.6 81156693.6 31667293 31512130.9 0 39050917.3 32343509.3 41580576.5 54009293.8 3806078.5 13403501.6 20646128 0 41058520 46898608.1 0 41814787.6 33229020.6 149134045.8 0 142791197 110358128 46281500.1 27842269.8 19739432.6 0 37966608.5 37639531.6 25267124.3 16885329.8 29070045.9 106409104.7 0 0 35802649.7 20662922.8 0 0 46115209.7 101339190.3 45636393.7 44031978.8 0 23342791.7 23980839.3 56584010.5 23002351.4 0 56165552.1 47390100.7 36006113.8 32850435.7 32239976.9 43309613.8 50665101.9 25322213.1 48842997.6 0 79690941.3 16881905.4 0 0 31976149.7 37302141.9 26772138.5 41840920.6 0 41469004.9 149631125.8 132296850.5 67391373.6 102467521.4 58333259.6 0 65462066 0 0 0 99582312.5 70779381.7 0 18704232.5 31349648.1 99436001.5 0 69259498.7 38615165.7 71396575.4 5559283.5 0 2330811.5 0 0 58544374.5 45565359.5 43219214.2 39821833.9 37973979.5 90123737.7 75267839.2 0 0 35523636.6 0 0 32916575.3 0 43387021.7 6708126.4 0 43404011.4 71710013.5 0 0 1975879 0 28308324.1 86017792 38216484.5 766.5378_35.4 C06838 Azithromycin M+NH4 Unique InChIKey=MQTOSJVFKKJCRP-HHZDEWPHSA-N 766.5378 35.4 4 766.5731_34.5 23385274.6 24712955.4 26234839 63353565.5 26008508.8 34751988.8 23375746.8 21992981.4 25241682 73480227.3 14581993.6 27758141.2 24327905.5 48161399.1 19917394.5 28328886.5 33662477.1 26308034.9 21920794.6 59305635.9 62517014.7 31409065.7 26049556.9 17650934.4 28943861.4 68308728.2 75551125.5 21898488.3 107897945.3 20495791.2 30978607.2 30206956 23161951 25834853.4 101970593.4 21067385.8 17876767.1 24123310.4 19694503.9 27967684.1 24041908.9 31110519.5 23351051.8 29147568.3 24836350 35470245.6 28836535.1 24535598.9 27562885.3 26614609.7 110316011.4 22539873.8 21322684 68682607.2 18808612.7 49567750.4 22381566.8 20842606.9 19760498.3 63882476.4 18255184.5 0 23643611.7 20495495.9 14808718.5 38637488.6 36226042.8 21553593.9 18554197.2 0 14725531.3 0 22251496.6 44592443.4 0 101249050.8 8019208 23990773.2 0 46872937.6 15993380.9 51939075.5 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6424801.4 0 2937655 0 0 0 3485674.5 0 0 0 0 1637012 0 3196154.4 6730306.6 0 0 1890111.9 0 0 3911743.7 4576077.4 0 2194003.9 0 0 0 0 4025546.1 0 0 3520573.2 0 0 0 0 0 0 0 2164657.5 0 0 9885710.1 0 0 0 0 0 0 0 0 0 0 1283882.6 0 2319700.1 0 0 0 0 0 0 0 6995936.3 2401571.1 0 0 0 6628434.3 0 0 0 0 1924092.4 0 0 2088614.1 0 0 2072058 0 7151249.5 0 0 0 2172600.7 0 0 1813692.3 2366016.1 8459423.8 0 2659786 0 0 0 4291630.6 0 0 7375769.1 1509119.4 0 2194723.6 0 0 0 0 0 767.3373_65.5 C07397;C16524 Quetiapine;2-2-(4-Dibenzobf14thiazepin-11-yl-1-piperazinyl)ethoxyethanol;3-N-Debenzoyltaxol;13-O-3-Phenylisoserinoyl baccatin III 2M+H;M+NH4 Multiple InChIKey=URKOMYMAXPYINW-UHFFFAOYSA-N;NA 767.3373 65.5 4;4 767.5033_51 0 8247893.7 0 17994684.2 0 0 16906623.2 22533748.7 22515180.5 16029223.8 40579798.7 14530445.4 20803261.7 14962873.1 15210405.5 16320260 15278743.7 16564158 28934551.2 20589818.2 12402007.6 13914914.3 20975126.2 38709378.5 14780928 0 0 16071553.5 27127321.8 20373161.4 13877524.5 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33834985.1 10846821.2 49650474.1 40340095.3 0 0 31890253.2 29774161.1 14280329.7 25106538.5 46284316.2 37903067.9 14543000 18508261.9 30632199.4 0 13286162.4 53520140.9 62404450.6 25689866.9 15775415.2 38920009.8 25394222.8 28220522.9 0 22908963.8 22794983.8 26277997.3 36124991.5 19736520.2 40409170.6 30206932.5 23584000.6 45821625.3 0 56842566.1 0 34430339.4 12338226.8 33922039.7 58269078.9 40000634.7 30417503.5 769.5605_36.9 C04862 1-Hexadecylthio-1-deoxy-2-hexadecylphosphono-sn-glycero-3-phosphocholine M+H-H2O Unique NA 769.5605 36.9 4 769.5924_35.6 43806893 39790159.9 68932714.9 62223116.3 50493635.9 43290042.7 43485687 52600409.4 48675533.8 44810437 16657397.2 56367076.3 29406909.1 76729568.9 37722418.1 39359799.2 63494892.4 50600212.5 61417476.5 42925822.7 47553687.1 47690001.4 57223127.7 19783889.6 47943657.9 73144007.8 68468111.4 56554240.7 41121505.4 53630276.8 56269389.8 41712541 59877635.5 42748171.9 139558437.9 22473002.6 22708201.2 39589868.8 35990137.1 39220249.5 45417560.2 72017052.8 25995695.9 48979081.9 35097661 51731602.2 42769724.8 54851747 80128497.8 37316150.9 65061361.7 98682561.5 88063484.8 42159450.5 48781296.8 81463843.3 53136604.2 44195248.2 42988735.7 49778697.7 39299791.7 34044534.6 37762113.5 53160984.4 33907053.9 63384713.7 54649315.8 45485031.5 40969893.5 29184249.5 49289805.5 57205494.2 42760523.2 30944511 37157943.5 66155171.7 30948493 64602123.3 28076034.7 52386305.3 46442102 54351142.8 135840334.4 59408622.2 38623904.1 58707782.1 42614303.1 58944757.8 59042285.7 31038968.3 67594045.1 28517690.2 50291609.6 40365542.7 42946047.4 29339235 24904720.8 42210763.4 51549264.9 35898216.8 61155535.6 68520601.2 44306025.8 55816305.9 39962151 26979878.9 43298377.7 35217703 32323928.4 43299459.8 44694036.6 38493406.8 38783549.4 40806294 49852941.6 49393744.9 46883134.7 52493326 39054303.7 49457973.1 36906466.6 42177988.3 46937603.6 49156882.3 53012313.7 31052562.7 92641656.1 47248884.2 39468296.6 36655221.9 49272776.2 35298402.1 65721326.1 38533337.3 45803484.4 37658856.5 61828873.4 73487090.2 53734144.3 31454328.9 46527307.2 49747578.8 33991715.6 44192848.3 54880334 0 52695891.9 149415467.6 96390424.5 57168765.8 55823895.5 37963705.9 54832610.2 59686779.7 69364914 62255831.1 36886506.9 48353609.4 52382463.6 35061270.9 56873732.7 48890080.5 35953522.3 44652675 78124378.3 165627553.7 38170475.4 34134414.7 45323073.5 37824696.8 51642493.5 35056290.5 57434528.9 66481383.4 64719223.5 66678534 54530498.5 30207858.9 51596277.6 57963228.3 48406362.3 66341096 33447049.3 80325964.4 35185642.2 52558523.3 35769433.7 34603925.1 51363458.5 43987566.5 42683135.3 48022549.3 32039986.7 34723329.9 36524965.4 60754480 51871972.6 67157507.5 46889825.9 51330391.4 38726769.3 0 50416485 56015085.3 88382058.3 52905463.3 33811562.5 34590085.4 56535470.4 0 18155195.2 24686752.8 77149560.1 46878274.7 32157458.4 20877787.4 61707223.7 57757386.5 28720680.3 84236780.3 82125811.1 40657183.2 70950430.6 41233058.2 42779914.4 50712793.8 89792658 37748186.1 43419952.3 51294120.6 63275909.2 52867512.9 32232349.3 42747446.7 30558574.5 22431210.5 58244163.1 64075514.2 28152517.3 39068097.3 51093522.3 64914943.8 70140119.6 55113285.9 60533656.2 36621543.6 41691296.1 769.5924_35.6 - - - - - 769.5924 35.6 4 769.892_65.5 4375313.5 3007545.6 16375224.4 5984824.2 5635826.2 5848398.1 6292282.6 9452242.7 3911813.4 4879602.7 8167456.4 7611247 3158293.9 8234490.9 10763685 7368369.1 6899680.9 4752425.7 5638211.2 3694338.7 4324270.5 8260892.2 9130236.5 8247679.7 6204851.7 6956157.2 5800053.3 13331534 5269421.9 5254421 4593443.9 5493591.2 3363347.8 4164865 7413651.5 6300948.8 6155086 4899917.4 10198511.3 3638615.9 2463197.7 4133483.8 4620270.4 4742946.9 7471291.2 10455276.2 4702317.1 2403120.5 6455456.3 7802280.7 0 1377758.1 0 1873357.2 6498712.2 3367178.8 6499002.7 5143449.6 9683749.5 10420351.6 4489849.6 4298551.1 4965180 10019727.3 7163241.2 7342440.2 5296362.1 12599791.8 3069380.6 4472644.2 5803611.4 4918097.1 4166796.8 4301763 12276050.8 0 8283692.4 9435024.1 4825162.8 5050180.6 10650435.8 10002861.8 4771916.4 11220264.2 7703205.7 5938582.6 7832805.5 6482829.5 4821302.3 8197436.8 6743145.7 4931067.1 5132820.9 7879860 3616237.9 6156238.9 4461885.6 3526331 4644627.4 0 12328095.8 0 0 11387067.1 12502992.3 8265678.8 4497282.9 5054257.9 4631089.3 3694401.9 6690146 7199046.3 4353105.9 5482933.3 3839618.8 5881372.4 5880699.4 11406885.8 7106443.9 4142699.9 6497589.5 13502045.7 4291034.5 4300698.2 3460137.5 3421819.6 5743819.2 6579847.7 6759728.8 9404660 8175865.5 3688064.5 4109809.9 4108340.8 3876966.3 5916860.7 11991534.5 0 6372244.3 6836856.9 11098585.7 4883605.8 8017459.2 5261212.3 5583873.3 6817940.6 5247393.8 5351284.5 2754945.7 3403769.4 3610716.6 4642710.6 10538543.2 9949731.9 5275098.4 7006459.4 5046432.1 6043848.1 3987809.6 4850612.9 5342828.6 4555643.4 6299018.2 4806005.3 4596079.4 5360713.1 3393591.8 5394217.9 10489851.1 8062510.9 9666204.6 5452387.8 15059224.5 4914987.7 4364715.1 5835499.5 3753887.6 8554061.5 7481441.4 6490262.7 4833780.6 6102711 9141548.4 7782549.5 9976380.4 6058365.3 9779048.9 6575989 12737147 4509668.7 2599094.6 7196250.6 4436805.9 4028547.1 7253319.9 6616137.7 6086505.8 6888450.7 384912.4 3090434.6 19205138.2 11921554.9 8113659 8722129.2 7725559.8 8271994.4 7062261.1 12822828.3 11647465 7504734.9 6594403.3 6169641.1 4926377.2 6768405 4910641.5 9155262 8372214.1 6907989.8 8180505.4 4676227.6 5313804.6 5048832.1 0 10236136.4 5309166.5 4532968.2 6023805.1 6254969.6 5829790 4471218.5 4672734.1 4152816 5741459.4 5025169.6 0 5022948.4 5042573.7 5943028.7 5831584.2 4895082.8 6705902.7 4804636.9 5245645.5 4072605.4 4939826.9 0 3853906 769.892_65.5 - - - - - 769.892 65.5 4 770.3941_65.4 4603886.3 0 0 0 0 5276949.5 5462070.9 2851699.5 2906674.2 0 2668912.5 2715396 4511589.1 1905555.5 2530620.2 2354537.4 1883981.6 1823484.8 18390705.8 1760581.5 1968840.5 1693974.7 2920360 2263806.3 0 0 0 3071786.2 4479185.1 1537335.3 5399985 0 0 3183705.3 3719057.4 2435996.8 2793280.1 2327256.1 0 0 0 1415697.7 0 2689403.2 0 2148437.9 5140650 0 0 0 0 0 0 0 0 0 0 0 1845720.7 3356346.4 0 6665851.7 3352341.3 3108196.1 2544881.8 0 0 2389669.2 2849722.5 0 0 8232967.1 0 0 0 0 2854760.6 0 0 0 0 3137780.2 0 4348343.6 0 4106446.3 0 3932649.1 0 2055885.5 2447999.1 0 0 1760333.2 0 1245714 0 0 1634078.8 0 0 0 0 1865698.2 0 0 0 0 663238.2 0 2797430.1 2254276.5 0 8567818.1 13355548.5 7298275.3 1390005.3 2859725.3 2587298.6 2459947 2181991 0 0 5896098.5 6401512 0 0 1541553.5 2865172.7 2687325.6 2461857.4 0 0 0 0 1614881.2 2982470.1 0 3073908.2 1946782.6 2178703.7 0 1756611.6 7238545.4 1380121.4 2542801.8 0 0 0 0 7873018.8 0 2558003.1 8771904.4 1832890.4 4141243.6 0 2648636 0 0 1833242.3 0 1366423.9 7340703.5 0 0 0 0 2297985.7 2692332.4 2650050.5 3164083.2 1964630.7 0 0 1501011.3 0 0 0 0 0 0 2544638.7 0 1733752.4 0 2808086.3 160801.1 4321232.7 8804943.2 6381809.9 2849050.5 3836711.2 10437706.2 5503971.8 2028188.6 0 0 0 0 0 0 0 3135304.7 1486960.8 2771589.1 3069877.3 4290482.4 2655461.2 6674147.3 1515461.3 4522838.5 6422045.1 2892192.9 4173546.3 2389599.1 2437926.4 0 4204325.7 0 1944694.8 0 0 0 0 0 3080134.4 3266442 1675842.8 226709 0 0 0 1371358.5 0 0 0 1339961.1 0 1384037.4 13983141 0 381016.1 0 8410374.9 0 0 770.3941_65.4 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 2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H Multiple NA;NA;NA;NA 770.3941 65.4 4;4;4;4 770.5353_55.8 19523620.7 10941686.8 12671454.6 10524896.6 0 20472804.4 14247901.4 10540648 10910949.8 11989131.9 19226255.7 12192492.6 18098390.9 19293472.9 14133737.4 16595114.2 16141548.2 14556617.8 33336458.7 11023027.4 18452552.8 12678507.5 0 15082869.4 20944527.9 11143769.8 11803117.8 0 11112154.1 29012818.3 16517743.7 11196225 10738594.1 14777307.7 18245449.9 18611376.6 0 18655351.2 13640451.3 12709967.2 18319636.2 16044474.7 14658696.5 17921340.8 17053249.5 16479347 13222432.7 12632956.8 11065944.9 14250026.4 9596540.9 11343650.1 12379191 9348108.4 9334788.5 7240050.7 13988403.8 11613394.5 18356130.5 10664725.8 12221798.9 0 22897104.6 23295957.1 11105171.4 0 19584860.1 15882612.6 0 19224624.5 0 24328432.4 11482522 14051263.6 8641391.3 7157094.2 19004498.1 12741899.1 13991969.3 19424037.2 0 19703076.5 15300920 20864882.5 10568085.8 21536762 19132125.3 17329526.2 16197566.8 15664683.5 18796440.6 18051353.2 11667762.1 15196381.6 9393902.6 15485635 11154197.3 16970803 0 11545078.7 6923606.1 11855392.4 8226715.5 16166936.3 0 14438223.4 0 13826122 0 12753463 17600771.8 13175624 18857311.1 20818058.2 12578365.4 15770092.6 15758194.6 0 0 15306959.2 17733888 0 0 8697227.1 0 17111412.9 0 18343445.3 12927095.1 17190462.2 18891830.3 15895588 0 22030821.2 20384481.2 18036648 12347234 0 18913147.1 8226733.7 0 11731093 11909942.6 23387378.3 0 17565936.3 6193135.5 13377219.5 0 0 9809966.6 8212311.6 14557360.7 13886260.7 0 20030873.6 19330645.1 9672001.3 7272900 18261008.8 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23405735.3 7382560 72841840.3 0 0 0 0 24697747.9 56561697.2 118403870.5 33951489.1 0 48174439.4 15172414.4 0 20135595.7 0 14002122.3 0 0 32402074.3 0 51861620.7 25367886.5 0 0 0 0 0 14584511.5 17425590.2 0 0 0 13301952.8 13071799.6 55049907.1 41979329 34220042.9 33342143.1 13588655.4 0 0 8874370 0 64113029.6 19949729.6 1418269.7 58136358.2 27474193.5 0 0 51549015.7 16180399.8 0 16144306.6 0 74769471.4 61433053 0 28209339.8 26596197.5 0 0 0 6343659.5 0 0 0 0 5788966.5 0 6346253 0 108091547 0 0 56388932.2 64113300.4 37724391.1 34800416.7 52342340.6 27514965.5 0 770.5649_35.7 - - - - - 770.5649 35.7 4 770.6052_36.6 48776932.4 49479947.1 36909550 0 22232678.4 69829828.8 73484214.1 32044530.4 65515785.5 48141353.6 53248196.3 47020915.3 37250682.3 56756243.2 49145165.4 40775335.3 41925398.1 53224771.4 48795938.1 39960697.3 67681872.8 72818513.6 62890896 34382169.8 49364003.5 34628804 47141536 66515204.4 76483891.8 59966443.3 57554819.8 28323926.8 68789478.1 45745868.5 104510847.4 61776513.8 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59091062.5 66133082.1 58863130.9 39386093.2 58940507.1 62390325.7 55594558.5 57248404.7 51821661 25955543.3 65248315.5 44557836 55637272.2 54832925.9 75394468.3 101224989.1 0 42799326.7 47778409 39939763.3 51576118.1 79685389.4 49909130.7 59867486.1 41828885.9 46134609.2 48512383 59148666.4 41688314.3 43656988.8 53127386.5 52679429.7 125214837.4 53309306 28659030.9 85739477.2 44406076.3 62366074.7 47882663.1 0 46029914.9 49962247 53828087.2 41835217.6 37398337.9 36461701.4 45845496.7 82153205 52157859 42031859.4 68547032.3 51543614.9 46522198.1 31468296.4 53232313 0 47756705.1 59770423.5 58382596 43598267.3 41349207.4 43699962.2 52270191 89639114.8 56317227.3 63381348.5 37960591.8 35465348.2 50843517.8 40252154.5 65746626 80639145.1 45275369.6 51802907.7 0 53942621.4 41967889.6 52031543.3 56755552.4 72033998.3 75216290.2 61343638.3 43590497.5 65277886.5 51413934.2 25849592.9 95391129 78275063.5 51114132.8 43869042.1 26414907 53160902.3 45649430.4 78679303.6 46326778 34152199.7 53564132.2 49587167.5 51099167.3 38481971.1 45938646.6 3156063.3 42020184.2 63061583 0 56022740.9 47387817 42466649.1 71920586.2 66387573 44546456.4 0 45884522.5 51369262.6 770.6052_36.6 - - - - - 770.6052 36.6 4 770.8515_65.7 93030951.5 90998389.3 101906499.1 97896653 87226222.6 85193436.5 90951011.8 106067059.6 102194704.3 103108136.2 105908635.6 113233577.5 102516083.8 105031266.5 105905985.4 92543818.1 89349183.4 93262804 113486782.4 101813576.2 113819756.2 100293862.6 80506731.1 98033372.5 94534455.2 104936806.6 102178687.7 98726798 105973712.5 84889620.3 104724808.5 79531847.7 111561023.3 107124611.1 105443105.4 108925604.2 107310966.1 104152573.2 107318767.6 109453168 113596838.4 101420283.8 104004357.5 95416672.2 118473074.4 109945945.2 107808933.7 95604334.7 102547689 108046554.6 96412639.9 94961438.1 111103960.8 112192272.9 116786308.1 93201187.5 109202711.5 113011674.7 88306821.5 93242060.2 94595053.1 87779509.5 102120527.1 104384604.1 93750815.1 108946466.3 83407215 102954199.5 108174819.5 112725671.4 97335945.4 105463731.1 101716765.4 111637513.4 106035077.5 103118523 104829755.5 110355849.3 104193455.4 111993165.2 104525433.3 105325576 112062154.6 103545419.3 94298178.6 91320101.2 106647941.3 100105667.3 99223766.2 95393228.6 88717557.7 93065490.7 98423425.6 82669296.8 98128715.7 99170554.4 109877070.6 98882851.5 96400417.8 96338471 93702966.9 99073303.6 97062431.5 103954456.8 100611465.5 102273593 107781786.6 108600531.2 89864509.9 99111791.4 97719411.8 101818659.2 107070317.4 94949505.8 94639071.7 101790656.2 103544594 99621505.1 101755081.6 98451608.3 88648479 106898715 95243057 99485036.2 110032671.2 102780047.3 76981967 104261333.9 104041593.2 104641981.3 101572963.3 108284477.7 104185650.1 111976756.4 105040087.2 103952834.2 108999086.4 53717441.5 104930056.3 102429460.3 103545088.1 111584646.5 101382232.9 100077552.1 109025602.8 104974634.7 102528842.9 98624111.2 103952395.4 86072831.2 89319759.6 90889223.3 90712347.1 110769840.4 85091090.2 98765622.4 95269481.3 100234798.4 94656058.7 95557030.8 97174868 97564881.6 94108333.8 104758151 97163769.2 112662506.7 101080250 107964526.8 108031289.5 94533397.9 104427515.8 109052381.6 106641989.8 100407401.4 97743942.9 100445936.4 106840932.5 111669403.1 116051198.3 107406624.4 111122371.4 115761927.2 108038659.2 101124377.6 106190467.8 108653621 111039987.3 114493399.3 112712854 106769842.4 111130513.6 107425440.2 111365522.9 103104195.6 106141484.9 107938001.7 101342071.5 68541782.5 97928723.5 99678396.4 103634301.1 98121533.3 110458993.1 92726624.5 110456164.7 113021292 97545772.1 108167662.2 112205821.3 111868820 107677456.5 102234016.3 101879950.2 105859896.1 107436978.7 103038861.5 112456453.7 107941897.6 106701476.2 111142602 107631972.8 101848689.2 99417818.9 99084604.8 103005686.1 103370229 97163751.9 100931473.5 101978127.9 106250530.8 101262080.3 102949768.8 106943219.8 102792728.4 51724468.7 107833610.7 103852109.8 102848912.5 109183455.3 97921554.7 102171347.1 91882705.2 106183161.6 96870332.4 94382339.4 92842627.5 96831792.4 770.8515_65.7 - - - - - 770.8515 65.7 4 771.3515_65.8 8152777.4 7742256 8434540.4 7397764.1 5892001.8 20144653.8 6114191.7 8148269.7 8499679.3 8268634 7534785.5 8294626.4 7724947.7 7718783.8 8329865.6 6600276.7 6593832.4 7573111 9961087.8 8768009.9 9761543.1 7878930.4 5714350.1 7774868.9 7611896.4 8504363.8 8725305.8 7646145.4 8444907.7 6220584 8625410.4 5635619.3 9688997.9 8164343.7 8125769.3 7959694.8 8438332.8 7644244.6 7519895.3 8140298.8 8719715.2 6583587.1 7823831.8 5919260.4 8520330.4 7940690.7 8523550.7 7211835.7 8066099.6 8449411.6 7658638.5 6893395.4 7839799.6 7881460.7 18261100.9 7298350.9 8029656.5 8170426.4 6888688.5 6983848.1 7046369.7 12899437.1 14001851.1 7665113.6 6871471.3 7862191.5 6744508.7 7361417.3 7396389.8 7923648.4 7199929.7 7594291.3 7432103.4 7959341 7137310.4 7531057.8 7851208.1 7511639.2 7466656 8046418.9 7445509.5 7411404.4 7814831.7 7893033.6 7381236.8 7526427.5 8367288.6 7689501.4 7825800.6 7082650.6 7016552.8 7455388.3 7756360.6 6948884.3 7810380.5 7225110.2 7661611.2 7938334.6 7661287.5 14106835.6 7099841.3 7515969.5 7135014.1 7802126.8 7422820.9 7833217.8 8792443.9 8747903.2 6858534.8 7680303.7 7600215.4 7961879 8361164.6 7264450.5 7523314.8 8558515 8502721.6 8318552.2 8024414.2 8189145.4 7040645.3 8737226 7634372.1 7745795.7 8327346.2 8076987.2 5906468.5 7855692.4 7850970.1 8021541 7982186.4 8192592.3 7833654.8 8441268.1 8022159 7712200.8 8316239.8 3827362.8 7936270.7 7752340.1 7712754 8674731.8 7472683.5 7331313.7 7989311.3 7499814.8 13696093 15216841.6 18287514.5 5473319.3 5342260.5 7138723.5 6083910.7 10191445.4 5343629.5 7648703.2 6964113.1 8131238.5 7348929.9 7813706 8080596 7614537.1 7618421.6 10191920.5 8810088.8 10683567.4 9722503.7 10190852.3 9616221.2 6780321.6 9426010.7 9468731 8814962.1 7097934.1 8751822.6 7142063.4 9529486.8 8894671.5 10034403 8239343.5 9190466.1 10331535.3 8197401 5789061.2 6456687 12160760.2 7264665.6 9023135 8116034.6 7252626.7 9287433.3 8189438.8 9030573.5 7683724.5 8189454.8 8423485.1 7593758.4 2016634.3 6727084.4 6927625.8 7089175.6 6948039.3 8791819.1 6296869.1 8188780.6 8501892.7 6680582.7 8082057.9 8684249.7 8848968.6 8839424.8 7849575 7325212.5 7985686 8371483.2 7660096.3 8558159.6 8317250.1 8388816.4 8511501.4 8500536.8 7780854 7145517.4 7683837.7 8127307.3 7815759.4 7789185.4 8003949.5 8097942.2 8636259.8 8582169.1 7593424.5 9287028.3 8640839.4 2897378.3 8550179.4 8594284 8282657.9 9161527.7 20469050.3 7982386.1 6856987.8 9200844.4 7871974.8 7393914 7086099.8 7907389.8 771.3515_65.8 - - - - - 771.3515 65.8 4 771.3849_65.6 0 0 0 9778821.6 0 0 0 13483339.2 11438769 10256462.9 0 11952414.2 0 4626098.8 0 0 0 0 9875687.1 8801373.5 11806770.4 6941784.4 0 9163800.8 0 0 0 9687763.7 0 5887634.6 0 4823099.2 6674583.5 5775593 0 6687366.1 0 12789724.3 0 7983469 8987525.4 12770869.5 0 8782640.9 8095861 6725173.6 8056670.6 0 0 9554683.1 5321733.7 9305277.6 0 10164062.7 0 0 0 9645694.9 0 9825359.1 15964679.8 0 4453656.2 0 11440924.2 0 0 0 2971919.7 11609869.2 0 9069595.5 0 0 9198797.3 0 7212130.3 0 0 9072588.3 11658251.9 0 0 0 8701261.6 6463398.3 10478681.1 8592631.9 0 7574537.4 5406293.2 0 0 6830581.5 0 8457208 8444340 0 7910644.2 0 0 0 4921298.9 0 9766427.1 8983624.9 8600050.6 9829382.5 5957344.3 0 6931554 5758839.5 11503985.8 13130202.8 12239991 0 4220612.2 0 7002137.7 7190910.3 10040999.5 0 8414899.8 7999628.8 0 8029505 13127312.1 7172953.7 9444779.8 6508921.5 9130825.1 0 15631107 8281420.3 8452640.7 0 0 0 5069646 0 0 0 8552506.1 0 10955398.6 9828700.2 0 9647740.7 0 0 0 4677037.9 0 0 0 6506854 9890694.9 8674286.5 9429211.9 0 10391288.3 5949537.5 7631609.4 9282970.6 0 7002400.6 0 0 0 0 0 8136419.7 9335722.7 0 0 16117162.1 0 0 0 8867164.5 0 0 0 16773177.5 0 0 11448038 8000705.6 0 7938522 7944564.2 0 8102789.3 9001983.6 11493656.5 6909926.3 0 0 0 11349752.1 0 0 0 0 0 8349402.9 7395882.9 13556878.3 6636260.3 5494423.2 0 5363359.2 0 9410204.7 0 0 0 7625928.2 0 9019493 0 9772211.5 0 0 7490465.7 13948797.3 6016856.8 8960218.1 0 0 9255992 0 5152584.1 0 0 0 11671755.9 13611475.4 6718347.8 0 0 0 0 0 7917846.6 9307427.4 7639161.4 771.3849_65.6 C16709;C16714 O-Methylandrocymbine;Kreysigine 2M+H;2M+H Multiple NA;NA 771.3849 65.6 4;4 771.4791_25.8 0 0 18005320.3 20035612.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4011105.7 0 0 0 0 25597688.3 23050476.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4789638.8 0 0 13468726 0 0 18799815 26177368.4 0 0 18138478.5 17624648.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24482075.3 23462930.1 0 0 0 0 0 0 0 9817890.7 0 0 0 0 4339052.8 1840767.9 0 0 0 0 0 0 0 27833515.6 19325062.8 0 0 15526198.6 15695436.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10900801.3 0 0 30830037.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14148707.7 16240627.3 15175945.5 0 0 13843032.7 16748880.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9325519.4 19182132.7 16011507.2 0 0 0 3194971.6 0 0 3415425.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31020357.5 21662841.3 0 0 18733672.2 18331678.4 0 0 0 0 0 22227514.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13216205.5 18611609.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26067539.7 27520940.2 0 0 771.4791_25.8 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 2M+Na;2M+Na;2M+Na Multiple NA;NA;NA 771.4791 25.8 4;4;4 771.4973_55.9 4204915.3 3267011 3166476.8 3592319.1 4537349.2 6829379.8 5361073.6 5513903.4 7223943.4 7276891 5667762.8 4237867.8 4730825.7 4297332 5275175.2 5239509 0 4306713.5 4472923.2 5066416.9 4329938.5 6863882.5 6557191 0 5002096.2 3561532.5 3823503.2 3936494.4 7069220.1 0 5100999.8 4860114.5 6945706.2 4626064 5374175.5 6242588.1 5527282.2 5331953.9 5057305.9 5397305 5580429 3870683.4 0 4354007.5 4162060.3 7586873.4 5172177.4 4223110.3 2712477.3 3797941.2 1927279.3 2309774.4 4043360.2 3631228.2 5129067.2 0 5408005.1 4370307.2 4025685.1 5882674.2 8017862.7 5188817.2 5329827.8 4592043.8 5411713.5 6826717.3 5341237.4 4738378.4 5842437 6074444.2 5441459.1 4492614.4 6472536.6 4930188.5 3628543.3 4045219.8 5233822 7793653.1 4856215.8 4794223.6 5463178.1 5544273 6936442 5069716.1 3829129.3 4690015.1 7163722.9 5506951.4 3775489.2 5019355.8 5911307.8 4875896.8 3364083.8 6333788 4965755.1 5459722.5 4822877.9 2848155 2614132.8 2463986 0 2826695.6 2638804.8 5531914.9 4053546.7 3911175.7 0 4921841.2 4712471.9 5158920.3 8879600.1 3967797.2 5787948.9 4644063.8 6180707.3 4696922.1 5182747.6 5319982.1 4468640.3 3790451.4 3130863.2 5770907 4733463.4 2956678.5 5049121.6 5503220.9 0 6911699.2 7544159.8 5086047.7 7278269.2 0 5756522 4941461.4 4605006.9 4483910.3 5312972.6 0 5583839.1 4555609.9 4584594.9 5308799.5 5647666.9 4893046.3 4897962.5 5351312.9 4024804.9 4486312.3 3208909.2 1533370.2 3840904.5 1636075.9 5088186.6 4804444.8 4716969 4827700.6 4220341.2 5066016.3 4122452.6 5349744.9 5316076.7 5270280.4 5340393.1 4930696 5572417.7 6847967.9 4899239.4 4872614.2 4108452.2 4610434.1 5899903.7 4681775.7 7040675.2 4325840.8 2898382.4 6937804.5 5517462.8 5103381 0 8693528.2 6559794.9 4201325 5285071.7 5021438.4 4246538.4 4029844.7 5040503.5 3431857.9 4596271.8 5730733.7 4847574.5 5892246.3 4907191.8 4258170.8 0 4714908.3 4715982 4306665.2 4440909.2 2343985.4 3069764.8 2830656.3 5628640.1 6923358.4 5698557.6 4688487.9 6428788.3 0 5309205 5018212.7 6020927.8 6453778.6 4983333 6157735.7 5798277.2 5143726.1 0 5265552.5 4689471.7 5190084.4 5408824.4 6074272.5 3943875.4 2700656.6 5800916.4 5274436.8 5874842.8 6055066.5 3669973.8 4780779.8 5234843.8 0 5144223.1 5207633.2 0 3724092.9 3977924.5 4850178 4562996.8 4805846.9 5828438.5 6934535.5 5473897.6 3494688 3345034.4 1902805.6 3421925.1 771.4973_55.9 C06838 Azithromycin M+Na Unique InChIKey=MQTOSJVFKKJCRP-HHZDEWPHSA-N 771.4973 55.9 4 771.5642_48.8 12946324.8 2220792.2 0 3667163.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2938728.9 0 0 0 0 0 2132573.5 0 2433186.3 0 0 0 0 0 0 0 0 0 0 0 0 0 6341765.3 0 0 0 0 0 0 2963921.3 2450069.6 3451377 6436050.4 0 1308633.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298928.5 3477986 1505487.5 0 0 0 0 0 0 0 0 3042890.7 0 7079730.5 0 0 0 0 0 0 0 0 0 1264500.4 2774082 6169106.7 5379411.9 478587.5 1061731.3 4694304.6 1435282 0 0 6646672 0 0 0 0 0 2204261.6 0 0 0 0 0 0 10663721.7 0 0 4269565.8 1757908.3 0 624559.9 0 0 4898888.1 0 0 3900115 0 3419572.9 0 0 0 0 0 0 0 6205834.4 0 0 4376269.2 4256034.4 341207 0 1869880.3 0 1437721.8 1601768.9 0 2255012.9 2804310.2 0 0 0 0 0 0 0 0 0 0 5949657.9 7132127.8 0 0 0 0 0 0 3970427.8 0 0 2853608 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3688717.2 4193444.4 693487 0 0 2318128.2 0 6640275 0 4412674.5 0 0 0 0 0 0 0 0 0 0 0 3390390.5 2118112.6 0 0 0 1424827 1717010.4 4873809 3748775.5 0 0 0 5133257.4 0 0 0 0 0 0 0 3693812.4 0 0 0 0 0 0 0 367366.9 0 771.5642_48.8 - - - - - 771.5642 48.8 4 771.5714_41.8 16765375 27550650.9 36372908 27480673.8 12019786.7 21144581.8 21588480.1 30643682.9 0 0 0 0 12462855.3 16504889.6 0 14326809.5 18319706.1 8681170.8 13591828.4 5441607.5 0 0 6083814.2 18450299.9 6336084.3 25607211.8 26581967.8 11293325 8499745.2 0 41670524.3 14144539.2 0 11174295.2 18074755.1 0 9363548.2 21112822.7 20882293.5 11870186.6 27382125.1 7162585.4 0 0 10243615.9 0 10737845.4 40719681.5 19731749 19720108.6 21518610.4 24496495.5 28016039 32934445.8 17414276.6 12830962.9 7770657.6 4283754.1 17068813.3 10334698.1 24056469.5 27221622.6 10310040.2 26089803.6 29601273 14219064.9 7687917.5 7532971.9 17544986.8 11379698.5 0 18096985.1 4788666.5 19533340.9 31765549.3 26052055.9 5819262.7 19504946.6 19675153.2 26968150.6 29725201 19895782.2 0 0 6525864.5 8659166 0 14450650.2 15757772.1 1701226.6 13373033 9194906.6 8493667.6 14795395.3 29196755.5 0 22646622 34424113.8 27389197 28651336.6 27593295.8 19350999 27356106.2 16043786.3 7692783.5 33540435.5 28549617.6 21793629.1 12703851.4 20064616.2 26017139.3 6689559.9 0 8472964.8 6807194.1 0 11581039.7 14651267.9 10869327.2 9671585.9 13006686.1 11763278.5 9836990.3 22178290 17610638.2 38217800.4 37586275.7 2683748.9 19288437.4 16907226.6 3005591.9 26637944.3 22757067.5 8841711.7 9716709.9 20352977.4 22102356.5 9962703.9 13540640.7 19230927.5 12015960.3 13749707.1 10414382.9 16845254.8 15131145.2 19964786 30994475 26192075.4 35783032 26305950.8 36992796.1 23109967.9 10128727 11054549.8 10887128.7 15197838.8 18925197 15864921.6 10820111.2 26929533.5 11501458 21533652.1 15159751 16134373.7 7931561.5 9543247.2 8900234.5 15959708.1 11350566.5 18797181.3 10717144.1 15866798.6 23106677.8 34285299.4 25854913.8 10928414 15497154.1 22121134.6 16680352.7 7801676.3 0 8341022.4 22647749.1 8185071.4 13943074.7 0 35262711.5 14339336.9 14422656.1 11921459.9 16831785.2 15311299.7 8519506 9991826.6 58041912 19007787.4 30832491.5 19588930.9 19412738.1 33741496.5 25845088.9 18692615.1 20739968.5 11328640.8 9846685.5 19496312.7 16592645.3 33361603.9 9123473.3 12186294.6 17201477 8898003.8 10535392.7 26956694.8 29354512.1 25550192.1 25703177.9 13160170 7566167.9 0 22950758.5 15766928.5 29746431.7 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17550130.9 10920161.2 31291368.3 21947230.2 20338177.7 23866281.4 21506027.9 37455013.6 21931415.5 16401661.7 38904759.6 25873772.8 36692905.3 22811549.5 26923504.7 0 19914140 26984016.9 19126461.6 11554112.9 13243417.1 23786309.5 45280218 26712704.3 17849556 38046500.2 22463312.9 26913039 12837406.5 25542557.7 11902937.3 16108491.9 26554620.8 24110626.7 19101963.2 16594546.5 0 17591301.4 22715876.9 16502082.2 16948868 0 0 16637593.6 15341443.4 29161000.5 32719370.8 16639971.6 17889779.4 19391134.4 25558175.1 19339729.2 24098116.2 25611538.1 31892536.9 33887181.9 15492181.5 19639108.2 23481988.2 19404297.9 12445053.5 41054237.9 34538329 19887894.3 18090860.5 15697851.4 23090794.3 19763490.2 35104694.7 16748459.6 16434377.9 23232977.1 18089427.1 26867469 10185207.8 20121000.9 34306397.1 17764341 25677093 21322794.3 22830376.6 24125692.6 17222677.5 43757469.7 29965921.4 0 15454525.8 16145176.2 18790463.2 771.6085_36.8 C10385;C15013 Plastoquinone-9;Plastoquinone A;3beta-(1-Pyrrolidinyl)-5alpha-pregnane-1120-dione M+Na;2M+H Multiple InChIKey=FKUYMLZIRPABFK-RLAZMVNUSA-N;NA 771.6085 36.8 4;4 771.8547_65.7 10987149.1 10303839.9 14356466.4 14432690.8 10627032.3 9568402 9855907.5 14565190.3 13986143.2 13026745.2 15116978.8 15843855.9 13644458.5 13504181.5 14368062.6 11197501.6 9929844.5 11412481.8 17376081.7 13707837.3 17648311.8 13053709 8553017.7 13050613.4 12115724.4 14185565.4 14367149 12026032.6 13190039.1 9969728.2 14339879.4 7626317.4 16203983.7 14880741.5 13982958.4 16033989.2 14149704.9 14053966.4 15876600.7 15505427.2 16936870.5 12274084.6 14534536.3 12114248.3 17947266 16339553.8 15786413.6 12839480.8 13928669.8 14893287.3 12576121.4 11748493.7 13172113.4 13504977.8 14270974.8 11756419.8 13153819.3 14003655.2 11524980.7 12060936 11823242.5 11006334.3 12912795.2 13077118.9 11707225.1 13716938.9 10667383 12896516.4 13105294.7 13850655 12267365.2 13049738.1 12629313.6 13904374.5 12812183 12780645.2 13479675.4 13831038.9 12570727.2 13511897.9 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21888903.7 25115495.9 22591964.9 15077329.7 10656152.3 27360052 772.53_51.5 - - - - - 772.53 51.5 4 772.5832_36.8 10713429.5 14994985.2 10239861.7 10741129.2 17241605.1 31452228.3 15453110.2 11157154.7 22853903.1 41133254.7 39789864.3 30497988.6 10460917.3 14152901.4 0 28208174.1 15929141.7 25430610.6 28829173.4 22243208.6 23937610.9 17186109.7 17423118.2 10587294.4 25705572.9 9711068.2 11220170.5 14309929.3 16557073.4 16233242.5 20183723.8 15133460.6 0 14024894.3 20361650.8 0 49451035.5 13848429.6 24566308.7 31790003.4 16289866.7 35094865.2 0 14434062.6 10069160.8 16229423.2 10235078.9 30910002.5 10289122.8 9820965 15686867.8 18541419 9209160.1 10604391.9 12899886.5 13667898.5 19551713 17785657.6 26611139.8 11577079.1 21405574.9 33946782.1 15132857.9 14196775.7 19518688.7 16761371.6 20709006.9 12714971.4 24792846.2 23223291 46655733 20047796.8 15164916.9 10349092.7 10181487.5 10190504.9 20132693.5 16894247.5 13725530.5 17134744.8 15477064.6 18831629.1 31109013.6 26058963.6 18646800.6 17458124.5 54284593.6 16583140.2 14186247.9 26767710.6 25791019.4 16141656.4 16410868.4 14600566.2 27395100.7 10764008.2 14000911.4 30277468.5 10312088.2 15225643.2 15005896.3 9304523.9 9246939.5 16719909.5 12862263.8 30740248.9 16924854.8 10908716.6 16900579.2 15126035 22357321.4 20299658.6 19264681.7 19710834.6 28992800.8 15203554.8 15562031.2 40870157.4 27471836.8 22741285.4 14028171.6 38634909 19294024.6 10540654.6 16903073.4 15605720.3 20623379.4 18511468.7 13664184.6 51532166.4 16762784.3 13159672 17238265.7 18593618.1 16099440 14262095.9 17683741.6 6885817.2 21547640.2 15134244.7 34615407.9 41064019.8 35557234.4 17172497.5 14109025.3 17801943.8 12866726.9 12888328.7 17186785.5 16905569.6 12678018.5 11166622.3 12637216.9 18516823.4 18351856 14152267.2 18037290.4 15793273.4 55792337.1 17021275.3 17198276.3 18381380.4 46479808.2 14682627.2 10941527.2 20290256.8 32484111.8 16168479.8 16287651.9 19181977 17632128 15330819.8 26351332 12414774.5 11810053.7 0 38941956.6 13621012.3 12537339.6 12445255.8 32600787 44201342.7 13505535.9 22680849.3 24747831.5 18476579.2 31460840 19892610.3 25292832.9 12788322.9 21318096 18311461.3 23539881.1 12517485.3 17149782.6 14545010.2 14130596.5 10650648.4 14363402.7 13007771.7 11257679.2 11991154.6 15688067.3 14554162.2 19372083 15530741.3 18847350.8 17689880.6 28652584.6 22150628.5 33421884.7 14315139.8 19802166.2 15071706.3 14743682.6 16071270.6 19090642.9 27143386.8 13698509.7 20339437.1 19416978.4 39714019.1 12476320.8 11130260.6 13096971.3 18048332.7 22867405.1 15828244 15603733.9 14241437.2 15129889.4 14566409.4 14471295.4 16259542 13167516.6 17018495.7 16876251.8 20016247.2 46080699.4 19551287.3 50767372.7 17970740.3 52414495.6 12074291.3 12211383.8 14494452.8 25528453.5 772.5832_36.8 - - - - - 772.5832 36.8 4 772.8565_65.6 19229269.3 11860255 17891139.3 16591612.8 22119878.5 17497741.1 14190336.4 14776480.5 13958101.7 16690742.9 14020166.7 16942238 16884178.7 16564330.8 15238640.3 14468291.7 13764627.1 15671279.7 15355685.9 13203908.2 16772500.1 15394780.6 12649694.8 16358639 15777305.3 13870010 14632588 18070008.8 16902500.2 15991812.6 17504506.6 12132457 13999996.7 13614746.3 16277841.4 14697271.7 15567793.8 16877089.5 12318914.5 17676002.3 18353834.6 18094903.3 15589822.3 22551059.1 19221226 21769394 16841949 16361733 17502340.3 16000687.9 23390618.4 11609244.8 6220998.7 11532128.1 16617119.2 14134822.3 16129243.7 20617238.2 14223771.6 17454959.9 17179031.6 16704856.9 20077802.2 16211314.4 18060482.3 17484061.6 15641674.8 15268924.5 17130422 19132889.6 18274539.2 15713713.1 16719173.3 17394365.8 14752623.7 19226020.1 17484143 19128783.7 20705651.7 18501125.3 17745491 13362103.1 15393848.4 17014558.9 16376757 15850243.3 17685187.5 14840810.5 17634927.9 14417846.6 16392057.7 12662737 13991580.1 15394913.9 14580416.6 16248163.5 19708278.1 19014960.1 14868039.1 15978598.3 16142501.7 17790544 14827884.5 14560814.4 19892296.9 16488239 18933370.7 18222207.2 16808827 16664401.5 15390744.7 15991414.4 17133490.8 17689726.5 15487750.6 11783676.9 16321833.2 11232800.1 15349804.1 16484991.5 14865849.7 15193914.6 10958603.9 17937062.8 18223199.2 15805549.7 11294084.3 18592341.7 13783718.1 16424005.3 15239427.3 18369286.3 16086524.3 16391591.9 19616691.5 13688448.7 15727094.1 6906119.4 16940757.2 15884177.2 19117551.5 16635164 14370021.8 12969478.3 18394243.8 18055157.8 19409261.5 19424974.3 17928791.1 12440430.1 17839191.3 12422709.3 15610030.4 15477403.8 10660510.7 13007790 17806624.2 13964986.2 18816960.1 14439457 16500928.7 19263112.4 14665325.8 18073863.9 15755819.2 15371403.9 13551521.7 15881590.2 13953183.6 16099478.9 15501575.1 18060255.2 18253424.6 16225760.7 13880585.7 17842594.4 16580113.9 14348052 19237888.3 16996504.3 20740993.2 19724073.3 15760604.2 18817410.7 14828468.8 18839097 19927155.3 20516652.5 18451407.5 18581953.4 16812084.9 15707858.7 19241406.5 16389091 19244397.4 16486349.2 17551948.3 9433363.6 18010310.3 18429180.7 17642745.3 19207980.4 17506742 12968359.3 18242623.6 16762583.3 13970702.7 24594012.2 16586639.8 18746567.1 15821070.8 17055743.1 20734643.7 16637989.4 18123347.6 16699208.5 18708850.4 18486504.1 18553195.5 13910217.4 16937018 15723475.4 18125801.1 16433106.7 16963820.2 19607858 16874748.5 13303471.3 17940969.9 15496937.5 18094306.7 15789507.2 14762430.8 15321814.4 9276047 16154428.7 11599512.1 14146944.7 15316378.6 16946170.1 15039441.3 13142152.9 15901019.7 13812946.5 14514443.4 13222697.3 16191433.7 772.8565_65.6 - - - - - 772.8565 65.6 4 773.4033_65.8 8711333.9 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 632236.2 8992329.1 0 0 0 0 0 0 0 0 966427.7 0 0 0 0 2696732.7 0 0 0 0 0 0 0 0 0 0 3029819.9 0 0 13468643 0 0 0 2867383.5 0 0 2772392.1 2752028.7 0 0 0 0 0 0 1775342.4 0 0 0 0 3011182 3233637.6 5233442 0 0 0 1464102.1 3013535.4 6265623.5 2292254.3 0 2457508.9 2686988.2 0 0 0 0 0 0 0 0 0 0 0 0 0 4335944.4 3070351.1 0 2692044.8 0 0 0 0 4215301.6 17831694.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2037838.4 2084648.5 0 0 0 0 0 0 0 0 0 2139122.6 1904006.5 0 0 0 1749107.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1526950 0 0 10356275.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4455795.4 0 0 0 0 0 0 0 7052784.2 0 7645773.7 0 0 0 14829649.1 0 1516898.5 0 0 0 0 0 0 0 0 0 0 2469198.3 0 0 0 0 0 4933522.6 0 0 0 0 0 0 0 0 0 0 0 773.4033_65.8 C15724 Nostocyclopeptide A2 M+H-H2O Unique NA 773.4033 65.8 4 773.4918_43.8 20150316.2 4739097.7 10065690 8772877.8 18095267.8 29859860.9 34230618.2 27266568.4 19059064.4 16539916.6 31003841.2 26801091 22577459.5 28368790.6 26998981.5 26182464.1 33840298.9 18998519.5 24539107.2 28721493.7 31428631.3 37674695.5 28380061.1 25147299 28164817.7 9121728.1 8551935 22625241.7 16973155.2 22764656.9 61238615.9 27327772.8 37371517.3 54366817.9 31164706.6 45283988 68900311.3 32295227.4 25041811.6 48430091 33613036.7 31343440 20105787.1 31369074.8 29075823.4 33754505.5 20494306.4 21590615.6 11886467 8599814.1 53890344.3 6543759.1 7939320.3 10160438.8 23861691.7 39234376 54183598.7 31850213 27313583.3 23722479.2 40574862.8 34326878.1 30010774.9 29364126.7 35846870.2 28568869.9 16380034.7 15597063.1 23460176.5 36166624.7 23579060.5 16105706.5 0 33143436.5 8732381.4 7791623.7 30965956.3 33295165.7 28921825.6 47275588.9 15281328.6 41538129.6 49235533.3 20226454.1 32491264.9 34646309.9 26452815.7 33502300.9 32634505.7 20597104.2 33662981.6 28154128.8 23402459.1 36101868.2 28332234.2 54625525.9 37092055.5 12896071.7 6901721.8 3313018.6 11852936.4 11510013.7 12925984.1 28452652.5 28362076.1 21917666.2 36019454.4 14473869.7 32035828.1 62252178.8 40367972.8 24865651 28199482.6 37575981 59497844.5 21116116.5 29564549.1 43199848.4 27146406.5 12898834.5 34268864.8 69477687.3 29318162.5 10344634.1 30776863.7 53938164.8 35495809.7 26715601.5 18207146.6 23717567.4 28356363.7 31807413.9 30744238.2 20019316.3 24543978.7 19314447.7 20482772.6 0 26739404.6 23310562 40006242.8 17246713.3 26376129.1 42862933.9 27160495.2 40644528.9 12493704 12127066.8 10312583.6 9166707.4 11726930.2 10316274.9 20842180 23371139.9 19600821.7 24657908.1 31034190.9 29981565.9 22410552 43614072 17857002.2 27074535.4 38144043 19348529.4 29861095.7 31363738.2 30037030.9 21063658.1 22298633.3 28891666 28915849.9 33008827.9 46503318.4 12902251.4 11743227.7 23602850.4 24814424.9 42747620.4 28152680.9 26093602.6 31477519.4 90835550.7 33235375.4 24795768.7 20138325.8 31635039.5 27254069.5 25164169.9 28390708.2 28195273.1 29817854.1 22263667.7 26135402.8 18307178 19873231.1 24862640.5 16866641.8 15547257.8 65611888.9 19036463.3 14429283.1 14023412.7 27460421.9 19126412.9 22647773.7 35700255.6 32810764 25281473.4 33196590 21276674.2 26327587.3 20317399.5 25928985.8 40106568.9 22937222.1 52849156.1 19914664 20594077.7 33472489.9 26605044 20593493.3 34416218.2 13987510.2 14098707.5 27200884.4 64302273.7 43922570.6 28735903.6 21733514.9 19655790.2 19690965.1 18175895.1 22651636.3 34113469.1 0 24736022.1 24574274.6 31019389.7 22991791.1 21172677.2 25569374.3 25111477.4 29052438.3 13492171.4 13016879.9 82382564.2 59744511.1 773.4918_43.8 C11054 Spinosyn A;Spinosad factor A M+ACN+H Unique NA 773.4918 43.8 4 773.5883_36.9 40535369.7 29957347.2 25099042.5 26110783.9 27434589.1 41524449.7 28126017.8 23966805.2 25775315.5 24761425.8 55362454.3 29679276.5 27173816.3 27575571.1 28419954 16923926.1 15145161.7 23255640.3 33622989.3 34480376.8 33371638 23946325.2 36399505.5 15691835.8 29001404.6 22950344.1 18542284.7 28409283.6 31407098.9 0 27720957 24154618 45062972.7 26860913.2 31904478.2 23580430 32978458 27902734.7 29742258.1 22205884.4 26280733.7 39030542.8 33493738.1 38314115.8 22281268.7 25284431 11591296.3 43375816.4 15264421.3 16710814 25275569.2 24992356.9 18333466.7 16760231.6 22122605.1 24734360.3 26119911.5 17524734.4 35106204.9 22376614.2 29401575.3 29065124.4 28426993.2 26950394.7 38965299.1 31356368.1 40386998.3 33688240.1 28302840 34633398.8 44793963.8 35003266.4 16024843.9 26121341.3 22815235.3 18274342.6 32383558.1 31455390.1 15281633.7 24753850.1 23327790 30056324 50749840 21711618 22652188.5 20488105.9 27019250.7 19866300.1 33000608.2 48814835.7 46906678.6 28433029.7 22438078.1 27605298.1 37211479.7 22752893.6 25851556.5 24513375.5 19721661.1 26708334.5 24793152.2 7666631.4 20277482.5 32135200.3 31302257.3 27191244 24116498 28394442.2 22403656.9 27106795.5 40081141.8 38699976.5 27515583.9 25518883.8 33500192.6 32664466.8 43125538.6 25846787.5 28234733.9 37064233.4 26605638.8 32498533.8 23720596.8 19076818.9 40413918.2 18783904.9 25426422.8 37982087.3 38430441 18352140.3 15300412.3 39739762.9 23282745.6 29423161.9 41713243.3 27863313.5 16370047.9 15397725.1 41429087 31043119.8 29998525.1 13536956.5 24786942.9 31716074.6 30285531.4 21782323.8 31115233.3 20006892 33019963.8 24181035.2 17599871.4 16014391.7 23070065.8 29545424.4 26032984.4 36648392.8 17807397.2 35377622.8 32574231.2 25590897.8 29335671 34198729.2 18887067.4 35088634.1 19405667.1 35093760 21689100.6 40911775.7 25373598.3 32055855.2 49570993.9 22206496.3 36382801.7 24605908.2 27633512.1 22306788.2 37676169.8 11845752.9 20970089.4 29949479.9 36600073 32921501.3 19973208.4 24509223.4 34865028.5 27635318.7 32520232.3 33432003.6 16370569.1 18927756.3 27065875.1 41840193.6 35455282.9 25387383.1 37742794.5 25646444.7 11691570.5 23724565.9 34240431.4 18479067.6 16168918.5 14808046.3 25593911.5 21502791 44210689.3 31613729.4 39639438 33624148.2 24080822.7 29230760.4 19595565.4 22984829.2 43621525.6 22498605.8 20869547.7 37464646.9 31922064.1 18884585.7 21645371.2 43639791 43536770.2 32947414.6 23816492.7 18079192.8 16522173.5 40633156.3 27151637.4 27022060.4 19060210.8 26096113.2 24781741.4 16918085.3 29100888.5 30127618.4 19007772.4 38031129.7 30288204.6 35087957.7 40044156.6 38930585.4 38313553.3 28966369.1 32010240.3 24875955.4 26938004.1 28421590.6 24097161.8 773.5883_36.9 C03885 3-Nonaprenyl-4-hydroxybenzoate;Nonaprenyl-4-hydroxybenzoate M+Na Unique InChIKey=INVWRXWYYVMFQC-UHFFFAOYSA-N 773.5883 36.9 4 773.8525_53.3 0 5479256.4 0 0 2595715.5 1256488.5 1710122.5 6278314.7 3054623.9 1411621.8 1699842.9 2793595.6 586622.9 994963.9 5616231.3 1009967.4 551430 8847682.2 5991881.4 2812986.1 1857930.2 1463321.3 1232099.9 3383755.9 958624.4 5229326.5 0 1677018 3361166.8 6501624.8 3736713.4 4089012.7 1511931.4 3241976 0 2239221.3 2366948.6 2955083.6 2336788.9 1535523.1 4905597.9 1919023.5 4124660.5 929356.3 4682075.7 4165559.8 2423982.5 860821 2594803.9 4234774.9 0 7716286.3 9377049.5 7405587.6 3709030.2 2275833.7 1733181.3 1982314.8 1641048.4 1444623.6 2639180.7 1349277.5 1900693.9 3366429.1 2296724.2 1128850.7 2949042.5 1059238.2 1288489.5 2294853.2 2835756.8 1887320.6 1269143.1 2134130.3 0 0 0 2044370 1445854.1 2130428 2446559.5 2333895.9 1360789.8 870586.3 2386070.9 3547118.9 1444097 2007446.8 2708188.5 2938932.1 3554316.8 2644039.7 4252977.8 2798033.9 2657136.1 1840986.3 3198538.4 4052733.2 7447646.7 0 7881952.7 3126512.9 3050102.5 1977283.7 2334795 3061196.5 2304265.9 2101257 2644519 2982302.5 2233767.4 2015265.3 3115285.1 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3387475.4 3239432.2 0 0 9290564.6 9407531.2 9521491.3 8512117.6 0 35534326.6 9685736.6 17104033.4 7444900.5 13003377.5 9009773.2 13549351.1 13093215.4 9936790.7 7986859.6 0 9486719.8 0 0 8018592.6 0 8865407 0 0 9404527.3 0 9031305.3 0 0 8970286.7 0 9029461 9129143.3 0 9118774.8 8747073.9 9015195.4 8720825.9 8655732 0 0 0 9271174.3 775.4873_55.8 C01912 Erythromycin;Erythromycin A;Abomacetin M+ACN+H Unique InChIKey=ULGZDMOVFRHVEP-RWJQBGPGSA-N 775.4873 55.8 4 775.548_29.9 14967114.7 19026143.5 12017139.4 23121452.2 24846412.4 26125624.5 10694908.4 9692747.3 15304170.4 13456591.6 0 13847752.2 68233017.4 24064640.5 14300001.3 17266375.8 13962073.2 19447502.5 0 26913451.1 26103651.3 25556676.8 18100012.6 8877149.3 13584432 22997253.2 14446204.4 0 31167256.9 0 12091073.5 23173246.2 0 16046851.4 22706653.1 0 13134232.4 14249620.2 15878087.6 0 9088661.4 22860057 22967672 25125022 16694276.9 38959992.4 19762348.8 19620437.5 18193863.5 13526521.8 19810412.6 10434003.1 17553385.7 13325015.5 19234727.5 17712816.5 10560011.4 6731707.3 28188739.8 16684717.5 15879010.4 8889233.3 28830504 24180400.4 17027294.4 30842710.4 29295330.9 19569140.9 29345705.4 21342738.6 14791198.4 11547810.5 18889466.4 32992652.7 20487335.3 13610366.2 10354677.4 31642143.7 9326672.8 35772577 52966891.4 32013261.8 16726892.3 29894286.1 13800399.7 25765475.6 10160933.3 14830601.1 26384693.7 15164589.6 24897453.6 0 15939976.3 40039413.9 21850206.7 8996963.3 8365772.3 8476469.3 15063556.3 12626163.3 41716486.6 22173355.4 0 21698543.5 15602819.8 9307923.9 27353244.2 5733494.9 16398333.5 18450844.1 21374098.9 10728034.4 14120756.3 19953106.2 0 9282028.3 22002745.9 0 11574432.7 14032343.2 18179910.6 0 13458750.6 21469388.9 38306436.4 23430694 0 18773678.7 11231295.3 12889556 8282708 35764302.8 27697257.7 13761253.3 15435969.4 24675059.2 17892199.9 0 13390050.2 11790088.8 20907241.8 23889660.4 0 14217150.4 39545746.9 43352423.8 28464238.7 18692291.9 20630550.3 0 0 0 0 12281824 12357458.5 13634111.1 0 9910597.6 9945650.7 10149507.2 56726424.2 14334973.4 0 0 0 35641668.9 16836732.2 17777436.1 0 20038061 20237050.6 16072496 8315740.9 27817231.1 0 20613834.7 22731410.2 0 27573656.9 17512580.3 23843748.2 24471543.3 28049358.4 25008168 21286687.8 11787846.7 16444552.6 15009408.7 20909775.4 14380024.1 48328431.6 15437336.8 13365061.6 13117940.2 14960180.8 19295949.3 27067306.1 30663881.3 12642148.6 53466228.6 10557042 15410605.6 26199075.8 33638249.6 33783831.5 22785756.4 16542616.4 18423644.1 14477000.7 0 7871845.6 15496869.7 44035752.1 14574419.9 10670029.5 22225111.8 24592603.2 8991722.8 20901632.9 24764163.1 29303733.5 15279168.9 28993592.3 21400719.8 23003590.9 9065570.8 12140138.5 12472472.1 11088575.8 26131944.8 13009871 23394964.5 22256340.3 14503265 0 13808026.7 11249787.1 16840618 0 21554969.6 7486088.2 15930804.3 20199078.1 26701133.8 8259402.8 21108135.6 11953989.1 775.548_29.9 C20692;C20695 9-cis-10-Apo-beta-carotenal;all-trans-10-Apo-beta-carotenal 2M+Na;2M+Na Multiple NA;NA 775.548 29.9 4;4 775.5681_36.8 0 0 22610384.9 25611712.4 0 0 0 0 0 0 140937951.3 0 0 0 0 0 0 0 111836507 0 0 0 0 55027755.5 0 29607304.9 29890577.5 67544918.2 0 176042709.9 0 0 76217714.3 0 0 74220774.3 50193591.7 0 0 0 0 0 0 0 0 0 10668532.8 0 23647786.4 24238010.6 27225611 28878893.3 51986519.2 28747107.7 0 0 0 0 0 0 0 94445920.5 0 0 0 0 0 0 0 0 115386432.7 0 0 0 20836387.4 30345931.1 0 0 0 0 94662670.2 0 0 0 0 0 0 0 0 0 0 106314885.2 0 0 0 0 0 24187795.9 17909764 18110175.9 37788287.5 28848975.8 37599539.7 0 0 0 0 0 0 0 0 0 0 0 155500783.7 0 57695556.9 107296580 0 0 0 111108689.7 0 26716757.8 0 0 3660506 10364012.7 80760307.1 0 0 44819778.2 0 0 0 45074086 0 0 0 0 0 0 0 0 0 0 39353000.7 33428667.7 33158525.5 49448110.9 51636307.7 33346164.6 3039080 49424582.8 0 0 0 0 1102540.8 0 0 0 117788755.6 0 77607937.6 0 0 0 160905586.1 0 0 0 0 49121629.7 35117323.8 100991580.4 80616787.9 0 0 0 27554467.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28642742.9 23636139.6 24960293.4 0 30899237.6 31372171.3 0 0 0 0 0 0 0 104226446.4 0 0 0 0 0 0 0 7188340.7 0 0 0 0 43358810.8 32542994 0 0 123197784.5 0 0 0 0 0 0 0 6154474.6 0 0 0 148838945.2 0 0 0 0 0 28249364.5 27535530.8 0 775.5681_36.8 C12160 Myxalamid C 2M+H Unique NA 775.5681 36.8 4 775.6042_37.2 12320683.9 26389467.3 0 0 0 0 2149999 6061766.6 4553416.9 5424952.5 0 0 0 0 8113710.2 0 5649499.6 0 0 0 0 0 0 0 0 0 0 0 0 0 2163124.7 0 0 4522623.1 17557503.2 0 0 0 11247803.2 0 16781769 1187455.7 8747400.5 2756726.9 0 0 1038370.7 8726034.3 0 0 0 22902800.4 34273835.2 0 4893276.4 0 4481073.7 3241326 0 3817309.4 14369371.8 0 0 4015344 4985511 0 0 0 0 4767021.9 0 5696850.3 3732066.1 4674373.9 0 0 0 4280506.1 4579163.4 4203027.8 0 0 0 14700347.6 5514873.1 14367336.4 3931309.7 6186452.6 0 5702074.2 0 0 11666784.4 0 0 0 4985442.6 0 0 3195174.5 0 0 0 3817688 3358370.8 0 0 4386455.8 9724330 2797158.8 20961706.8 6123702.6 5856685.4 15675458.1 0 3019449.6 0 0 4446366.3 5871046.4 9982920 0 4667443.6 22646862.1 0 19482812 0 2764758.4 0 3456823 2357734.9 0 0 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53.3 4 776.0071_55.7 2352805.9 0 0 9150681.9 0 0 2510368.6 0 2578840.9 0 0 0 1781005.6 0 1959510.3 1920419.1 987571.8 0 2389552.9 0 1127148.3 0 2037084 1558378.7 3263642 0 0 0 0 1027009.6 2247044 0 1363055.6 0 600348.7 1835498.7 1855799.6 0 0 0 2795641 2139296.7 2501960.8 0 0 1262485.7 1799363.6 0 0 0 0 0 0 0 1732117.5 0 0 0 0 0 0 0 5465035.2 1718818.2 0 0 1638311.4 0 0 1081121.6 0 0 1407686 0 6173736.1 0 0 0 0 0 0 0 0 0 1124716.6 0 0 0 0 0 1630729.9 954207.1 0 1672387.6 0 0 1450943.2 0 0 0 0 0 0 0 0 1708205.6 0 0 1838709.1 0 0 9700304 1739015.7 1310489 2630988.9 2549048.8 2010355 0 1824054.2 1719322.6 0 0 1192593.2 0 1987097.5 1820715.8 1706700.2 1524290.8 1956498.9 0 1910787.2 1327363.2 0 0 0 0 1676985.8 0 0 1463399.3 0 1811857 0 1671128.3 823051.3 3589222.3 0 0 0 0 0 0 0 0 0 1708569.4 0 1933138 4548975.2 0 2646653.2 1234652.1 0 4370141.8 0 1347500.7 0 2245194.4 0 1859705.3 1807637.9 1855313.5 972324 0 0 1866259.2 2007743 752048.5 0 0 0 0 0 1357182.4 0 0 0 0 0 0 0 0 4654373.3 0 0 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1198214.5 1333283.5 8862629.8 1270877.8 2072827.7 0 3614921.7 5087186.9 0 0 0 302051.9 0 1091557.7 0 695072 0 0 0 0 0 0 5353221.1 0 0 0 0 2396891.8 3322032.2 8010402 2426728.1 1150553.3 804465.6 0 5237764.9 0 1393185.6 2900827.7 0 0 0 5056429.4 7684328.5 0 0 0 3289828.4 0 0 0 0 0 0 0 2444499.2 2602675 2290682.3 0 3421769 0 0 0 0 0 0 0 0 0 0 0 4120091.3 406941 0 0 0 0 4889448.8 3013173.3 3729340.5 2753516.5 3525062.7 1862492 2518807.4 7029055.5 8747983.3 0 0 0 0 3843920.4 0 8719535.2 1103293.2 0 0 651524.2 0 0 0 3084013.7 1831102 0 0 2404905.2 1668446.2 0 3447677.4 0 0 0 0 0 0 3940935.2 0 0 0 0 1403554.1 0 568497.2 0 0 2138904.4 2049104.1 2300559 2340307.9 0 776.3408_45.7 C19986 Convalloside M+ACN+Na Unique NA 776.3408 45.7 4 776.4496_56 6965283.9 3854391.9 5782414.6 6037629.2 12754554 8788637.1 8988834.9 8075144.4 8372231.1 7697539.4 9019574.4 9004198.9 7693653 6164761.5 7622554.1 13886258.6 8501115.8 7934020.4 7862016 14079095.2 7551931.1 7382293.3 8579649.4 8333333.5 12543458.4 7040331.5 5273075.4 5325754.3 9251953.2 6330333.7 8018089.5 8424623.2 8307270.2 7775482 19748185.9 14402036.6 7310424.5 0 8040940.9 7753168.1 8637778.7 6841384.5 7561639.2 7542787.1 9156397.8 8777271.7 6766563.5 7725645.2 5358381.3 5259652.6 4743169.7 4636455.5 5622291.4 6087551.6 9189663.1 8584932.3 8472507.8 7377270.5 8254711 12839472.5 9637648.5 9628854.9 9959957.6 6741821.3 9052013.6 10703629.8 7648277.1 8009308.3 9024291.6 8267641 7132247.1 11866597.3 6180300.5 8346744.7 6178673.5 5928317.4 8132802.3 6850122.6 7402253.3 13524088.4 15663669.5 10324371.8 12366373.1 8103261.7 6988181.3 7438127 6465482.1 8794067.3 12954877 5290920.4 10194814.9 6500283.3 4768249.4 13631104 7179238.4 13336823 7948604.9 5659755.4 3710928.8 3884394.1 2423640.9 4209713.5 3925841.6 9194439.1 6959986.8 7590618.1 7274951.1 7792776.4 7431434 8016511.3 8201570.3 13202525.2 11968424 12221909.2 8525484.3 7045814.8 8732953.3 12241460.8 8944668.5 7532808.7 7763393.4 8367418.2 11269924.9 5002349 16778181.4 8028263.7 15183160.4 5904024 6183390.4 7638668.2 10199078.7 12539729.3 9735964.9 7983220.4 7946836.2 7440202.1 11132519.1 0 8720898.6 11373568 8332565.6 7266125.1 8609251.9 8420222.4 7153064.1 10357525.8 6465195.9 7308375.4 5133483.5 0 6402563.5 4432110.9 10973590.6 6590778.2 6906400.1 9062036.2 0 6860675.1 6312469.8 12142590.4 7011209.5 7812545.1 0 15268559.2 8090842.1 20016268.3 9190238.4 8043293.8 8867955.1 12157390.3 12826197.9 12939735.2 7911884.5 7316129.1 4145522.7 6856074.8 9160593 9551420.8 7067271.9 9274989.7 9170335.2 8077095.2 7476205 6469747.8 7562014.5 6770403.1 6339905.2 5869961.8 7639003.1 7888380.9 8207287.5 8447752.4 7209919.2 8049388.1 8136184.4 7702105.8 7009098 6676592 4706607.2 3073283.4 4434439.7 5130889.5 8739685 8614142.7 9321905.1 8510212.9 15842608.9 8522897.1 9518635.2 8416510.3 7892795.4 9657561 6949269.6 9318984.5 7062002.4 8931618.9 7812860.7 8465840.4 7246937.4 6887530.6 13373044.5 7209433.6 4468681.3 5995497.2 12268409.9 9486751.8 8047894.2 6864365.7 11574054.5 13609201 10248320 5347264.4 9436487.7 14153525.7 0 9007984.6 7217482.6 10453070.2 9019131.1 7532078.1 7766791.7 8196665.4 7135264.7 3410610.5 3674947 11078026 7803931.1 776.4496_56 C15762;C20498 Onnamide A;Onnamide;4-Acetamido-46-dideoxy-alpha-D-galactosyl-(1-4)-N-acetyl-beta-D-mannosaminuronosyl-(1-4)-N-acetyl-alpha-D-glucosaminyl-diphospho-ditransoctacis-undecaprenol;Und-PP-GlcNAc-ManNAcA-Fuc4NAc;Lipid III M+H-H2O;M+H+NH4 Multiple NA;NA 776.4496 56 4;4 776.5258_56 9846381.4 4432637.4 0 6560010.5 0 11840062.9 6798555 0 12553736.8 9109619.6 7835903.3 10849458.8 18366612.4 0 21646234 0 9522424.2 16927863.1 0 0 18531717.6 11584474 10844376.2 0 8245715.9 0 0 0 9337252.1 0 8975438.5 8007816.8 8890591.4 8625926.2 18230852 0 7172281.4 17145740.3 8509491.1 10613952.6 11096033.8 9620431.9 11500337.3 8979198.5 19512529 13350862.1 9477948.5 11724867.2 4602182.9 10287032.4 13032217 0 8390705 5327757.8 9738137.7 11055539.5 10839820 10221220.8 10069027.9 6606033.6 6886286 11169790.1 15203698.1 8968304.6 8741583.8 20728013.5 17742088.1 10802493 10720231.9 9218041.9 0 10581721.4 7268650 13461979.7 7697290.9 5832027.9 9714637 0 11282915.6 0 0 12470018.7 25599177.3 8584866.6 10755594.4 16933510.8 13768981.6 0 0 6234306.9 11663702.8 0 9662900.6 0 13207092.5 0 6658336.9 5718771.3 10724441 7954758.3 11274620.3 9226649.9 8815802.4 4830962.1 10468603.7 9871546.3 9428081.1 7167332.5 11643150.9 11167444 5495375.8 10928149.8 0 11179945.9 0 12305909.4 7985234.5 0 11017993.6 11874496.2 15734722.9 0 0 0 22583027.3 9419382.6 13896271.6 13309449.7 11868444.7 0 0 12309916 22564360.1 11167129.1 16146702 0 7520918 3679621.2 9690260.2 6799950 7056719 15654459.4 8213815.4 7763120.2 12894938.7 0 9574559.9 14932199.4 0 0 6227732.4 0 0 6243802.6 10018488.3 5352576.8 10813889.3 8118066 4563180.6 24712744.3 6917702.2 0 0 0 0 10054345.1 8912128.4 16249585.6 0 10936322.5 12128980.2 8432633.5 11619080.7 10400323.2 0 10136188.8 12212582.1 7512189.9 13562058.4 0 11271733.8 8215110.5 0 11044597.6 12083198.8 9100268.5 0 6419760.9 12415887.2 8434459.7 12037831.2 11953620.8 11993786.4 14425251.3 10265207.3 11616457.2 19648573.4 13613161.6 8147801.3 12873633.8 8987310 5751474.1 12624865.5 12888712 0 12981819.6 7144265.4 7279714.8 0 0 0 11941286.3 0 23093612.9 0 4439714.1 14866799.4 10069359.3 8190133 9905671.4 10867388.5 9397156.4 10029066 11174058.2 0 17534673.2 0 15342187.1 0 0 4961957 7676084.8 3054637.8 9269430.2 0 7931223.1 12229571.7 12041175.8 0 10764804 13844283 9547625.7 10226105.8 10535702.7 11385679.6 0 14886958.3 776.5258_56 - - - - - 776.5258 56 4 776.5586_31.7 33044086.6 40513733.4 0 48810094.5 36322469.7 49715899.6 32785756.7 12391573.4 40161792.6 39424994.4 55619326.1 22513828.9 15635053.1 71828458.7 20392121.8 25481305.5 32829292.6 25675301.6 36881406.9 56098193.5 54372448.9 57197939.4 57822582.7 29864509 39403736.9 56448007.8 65804585.6 37809593.3 63027482.2 87998386.1 47065157 39887221.2 42118763.4 42703123.5 43962772 45669416 38531231.3 30318860.8 28398774.2 30865904.8 34794982.2 51090856.3 59027183.5 66491009.8 32892487.6 83440790 46082414.7 39389115.7 32085995.5 30815305.8 43054159.9 29680772.9 45792064.4 52323222.2 53088436.6 41870481.3 36514027.7 18721288.1 46254480.8 42840521.3 43138578.5 52668927.3 54213469.2 33828502.4 33135811.5 64164090.1 68694096.8 57000684.6 53638238.2 45638285 57639139 31309990 40032561.3 37574936.2 42762971.3 50395988.8 39316525.4 89103394.5 19617451 64912673.5 73570927.1 59253476.6 23970123.7 68842362.8 25290506.1 49384295.1 44896657.9 33704610.5 72769436.1 20023422.8 59771296.9 0 32707605.2 58568025.1 48943866.2 28601236.2 25481009.9 26875104 33299171.5 30144893.8 36018931.1 37260725.1 36213870.6 55567705.2 30842831.3 36867572.1 55249617.1 31142372.9 18162891.5 56750130.1 47899570.3 44384795.6 30960694.5 50636231.7 58053721.7 44108045.9 40932625.1 55307877 49547825.6 50321663.7 50633455.8 66646811.3 45115876.8 42878521.4 57996277.8 31006009.6 0 41265121.9 53116954.5 31455136.3 36497464.9 28098652.4 60256385.7 40932497.5 21102985.2 0 42985751.1 1282539.7 40440377.3 23324564.7 60813434.9 55673279.9 30871773.3 38470394.6 78138856.5 61200151.6 85115733.9 82076657.3 52927377.2 41803855.9 38439210 0 13456384.6 49580349.7 16691026.8 30305323.8 24695680.1 29524877.7 16501708.5 36643519.3 35526935.2 42792385.6 30018222.2 0 37648229.2 58368326.7 44602269.8 65495855.9 78497559.1 36508958.1 56536295.4 31202280.6 22928597.5 51815833.5 23875000.2 63599680.8 37274343.8 35454337.7 58198181.7 41730053.8 37893690.2 61973388.7 29714924 53811539.5 40422920.6 29546543.8 66283536.7 33740429.5 64451032.5 46441078.1 26969066.5 41402008.2 36714163.4 27398133.5 33352702.5 48107551.1 78360102.8 70128374.4 44568379.6 28181796.9 32669819.9 46959987 54001816.9 42727864.2 56736856.9 68442157.4 42071692.8 51936787.8 54444186.4 39042038.1 29354292.5 26233532.4 80218420.1 28442637 41106774.7 43210786.2 57111161.7 26790143.2 43659746.5 39178775.7 78736101.3 37567162.3 47157536.3 32063608.1 54062402.5 28125559.8 95350327.2 40943396.4 42834951.4 55738203 31267155.9 45046525.5 49250276.9 30890222.4 12586218.6 30892781.4 37804904 55465105.5 62033161 46198062.9 21276179.6 36486590.5 38521611.8 27271721.5 29750740.7 24105178.9 50932827.7 776.5586_31.7 C05815 2-Octaprenyl-3-methyl-5-hydroxy-6-methoxy-14-benzoquinone M+ACN+Na Unique NA 776.5586 31.7 4 776.5972_53.4 0 9801416.8 0 2848000.6 0 0 0 0 0 0 0 0 0 0 0 0 0 6986741 0 0 0 0 0 0 0 0 9410053 0 4384680.9 0 1446075.7 0 39817321.8 2416926.4 6090056 55114256 999419 0 0 0 0 9951747.8 5301252 0 0 0 0 0 0 0 20314859 0 0 0 4180167.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 61434448.3 4760637.4 0 0 0 6538973.4 0 0 0 0 0 0 0 3463253.6 0 0 0 0 0 2546564.1 0 0 2198147.8 0 0 0 0 0 0 0 0 0 0 0 7628333.2 0 0 4370826.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9768976.6 0 0 4558392.2 0 0 0 0 0 0 0 0 0 0 0 2032276.1 0 0 0 0 0 0 7477949.8 23341378.7 63736807.5 0 0 0 0 7114584.4 0 8282846.2 0 0 0 1573851.6 0 0 0 0 0 0 7957831.9 0 0 0 0 0 0 5958754.7 0 0 0 0 0 0 0 0 6248514.1 0 0 10978271 4964377 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3386051.7 0 0 0 0 0 0 0 0 0 17130653.7 0 0 0 0 0 4119434.4 3958147.8 0 0 6826062.4 0 0 0 2699428.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 776.5972_53.4 C12967 Tocoretinate;Tretinoin tocoferil M+ACN+Na Unique NA 776.5972 53.4 4 776.9696_55.8 0 0 0 0 0 0 1711405.2 1983413.7 2091945.9 0 2187162.9 2164612.8 0 0 2129677.7 0 0 0 0 0 0 0 1746887.9 2034216.3 5022785.8 0 0 0 2162647.9 0 1846335.8 0 0 2083515.2 0 2363960.8 5259355.5 0 1787438.4 0 0 1673739.8 0 0 1923826.5 1869732.5 0 0 0 0 0 0 0 0 0 2352374.2 1633389.5 0 2243327 2893477 0 0 1525279.6 1167749.9 2273603.5 2514359.4 0 1484519.8 0 2658834 0 1480080.4 0 2387963.2 0 0 3063944 2471137.8 1649488.9 2866577.8 2896762.8 2203806.8 0 0 0 1714065.8 1954044.7 2283190.8 0 0 1958235 0 0 0 0 0 0 0 0 0 0 0 0 0 3024578.3 0 0 0 2382378.5 0 2047246.4 2367323.2 0 0 0 1906669.5 0 0 0 2231485.1 1322376.4 2321257.5 1784997.8 0 2227244.5 1763022.9 0 1921285.4 0 1870036.6 1658841.4 0 2895771.8 0 0 3409091.1 0 0 0 1789036.7 0 0 1872038.5 1218045.4 0 3036673.8 0 0 0 3718243 0 0 0 0 2683067.4 1757940.9 1688204.6 2026595.5 0 2122729.1 0 0 0 0 1790609 0 0 0 2205831.3 0 0 0 1919420.1 0 0 0 2177732 0 2205787.6 5701700.5 0 0 0 0 0 0 0 0 1811453 1609711.5 0 0 0 0 0 0 0 0 0 0 0 0 0 2099929.1 0 2091618.9 0 1869673.4 0 1834453.8 3719325.9 3296703.5 0 3067292.8 2264947.9 0 0 1968245.1 0 2016441.9 0 0 0 0 0 0 1807964.2 0 0 1795095.5 1933263.4 0 0 0 0 1595460 0 1677369.3 1773808.3 0 2419372.8 2193421.4 0 0 0 0 0 776.9696_55.8 - - - - - 776.9696 55.8 4 777.0053_55.9 2424218.7 0 0 0 0 0 8069720 0 0 5029900.2 0 0 2152616.7 0 0 0 2470293.1 6135320.6 3655161.8 0 0 1781341.4 0 0 6863788 0 0 0 0 1228283.6 3980908.9 0 0 1213765.6 0 7446661.5 10211544.3 0 0 9620174.7 2193444.1 0 0 0 4315145.5 0 5396265.6 2162388.1 0 0 0 0 0 0 0 0 0 0 0 9677046.1 7417674.3 0 0 0 0 0 6599005.9 0 0 0 0 0 0 0 0 0 6668606.3 1560701.8 0 0 0 0 1851062.5 0 0 0 3607604.4 0 3914768.8 0 0 0 0 0 0 0 4662126.1 0 0 0 0 0 0 0 0 1995978.8 0 0 0 3001011.6 6647907.7 0 0 0 0 0 2889752.7 0 2100038.4 0 0 0 0 5348189.5 0 0 2903422 0 2852745.6 0 0 0 8793845.8 0 0 0 2194471.6 0 0 0 0 2396844.4 0 0 0 0 0 0 0 0 0 0 0 0 0 5315581.2 0 0 3341126.5 0 0 0 13778818.4 0 0 0 0 0 0 0 0 0 0 3498113.1 0 0 0 0 0 0 2974313 0 0 4183199.4 0 0 0 2223465.1 0 6004513.4 0 2322188.6 2229572.2 0 0 0 0 0 7186655.8 0 0 0 2007545.5 0 7284072.4 0 0 0 0 0 10614578.2 0 0 6019607.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10701648.2 0 0 0 0 2200976.4 0 3392641.7 0 0 0 2316365.8 0 4073255.9 0 0 0 0 2485656.9 777.0053_55.9 - - - - - 777.0053 55.9 4 777.4865_55.8 21957338.2 14968607.7 28963638.4 26733652.8 34359509.7 22351227.2 23279108.1 27608875.9 37919974.6 29683186.4 24530411.1 38662977.5 30747923.3 38028940.5 39205889.8 46392849.9 29737025.7 28365997.8 30226804 36649502.2 29781807.2 30721197.4 29998953 33993028.8 30816498.2 19571846.1 23474111.4 34350335.3 49229648.4 39308516 37618497.2 29071647.1 46959070.7 41792007.9 46811616.4 26244242.5 29797599.8 46599813 28963482.1 36760720.6 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3896336.1 10150784.5 8236154.1 4601174.6 6261004.6 5705010.3 10554447.5 5220167.1 10598573.9 6678820 7261734.5 6105566.7 7349677.7 5122834 6351389.6 5411530.9 5486846.8 6961716.9 6161352.6 5583977.8 6737850.8 7191562.9 2383480.3 6237086.2 4605964.9 5902160.9 8681072 6119048.5 7850447.1 7648386.6 11327143.9 9928059.6 7807601.4 6262555.3 6749299 777.8551_65.4 C14301 Dicofol;Kelthane 2M+ACN+H Unique NA 777.8551 65.4 4 777.968_55.8 3259744.2 0 0 0 0 2624910.8 2471749.8 0 2507584.4 0 3354860.5 0 0 3028352.3 3044686.3 3153116.3 8525518.3 2495836.8 2803055.9 2697033.9 2997657.5 2619238.1 2484305 2410370.7 2567996.7 0 0 2054867 2525785.2 2523549.4 2489347.6 0 2392939.4 2933145.3 0 2767334.6 2721905.2 3159121.5 2379124.8 3138688 2586563.5 2458659.7 2752450.2 2450750.4 2653909.1 0 2740826.9 2236205.2 0 0 0 0 0 0 2584960.3 3111482.2 2252127.6 2568192.7 3980385.1 0 6155940.7 0 2682207.1 2037553.3 2775075.7 3161908.3 2227459.5 0 3502202.9 0 3332266.9 0 2475673.9 2640988.8 0 0 3783943.7 3397100.3 0 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27197757.5 5145014.1 0 0 8830307.5 0 8602178.3 9219250.3 8676918.6 8648759.4 8249605.4 8898856.6 15119543 0 13993053.3 8180678.5 9571149.6 8039061.8 0 6734157.7 0 0 0 5817928.1 0 8665242.6 0 0 8682405.8 0 0 0 0 6835943.6 0 0 0 0 0 8235775 8119000 11906717.2 44672943.5 6916607.2 23027194 2416352.8 32442436 7513278.5 778.4456_56.2 C12753;C14057;C15715 Troleandomycin;Triacetyloleandomycin;Leucomycin A4;Myxochromide S2 M+H-2H2O;M+H-2H2O;M+ACN+H Multiple InChIKey=LQCLVBQBTUVCEQ-QTFUVMRISA-N;NA;NA 778.4456 56.2 4;4;4 778.4879_45.5 8598476.9 0 24286274.6 37114038.1 11486434.8 18820407 14254587.4 28777958.1 5340419.4 100523098.1 33182557.7 10281864.1 0 55917625 20365768.7 0 19840677.7 14670267.2 19283661.7 14881776.4 21821168.6 45237224.3 0 19691740.2 18944984.7 22279785.4 5263972 17417805.3 52245734.3 40668379.8 53576232.2 2339476.8 21087604.7 34565228.1 0 41706405.6 21928172.1 31569963.2 15183561.4 31171175.9 48575879.8 52710560.5 0 7930459 0 14855305.1 3119210.6 0 4383322.6 5831061.2 0 0 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0 9990259 10185683.2 14726217.7 6169654.9 21068813.3 34000493.8 33163690.8 0 0 31622576 19027268.5 18356551.2 14941864.5 44555578.1 57277247.9 17552059 15919622.5 6805061.7 0 39982199 0 0 70732750.4 38450697.1 10992413.3 0 0 41676407.2 38397723.1 9898952 7507613.4 0 0 14872167.7 30233754.9 0 62351390.6 38058168.8 52906341.3 48560548.1 18931504.5 14629235.3 19687944.3 10586566.3 23478982.9 0 18029022 13396950.9 14820607.4 15353195.6 15687102.4 16669123.8 12291627.8 38565238.9 0 24671771.2 0 74833627.1 11430218.6 90730042.8 65910162.7 16342857.5 18458347.9 54881546.5 15395606.2 10280978.2 10175009.7 23845499.4 0 0 28361833.2 11149678.8 0 0 19631380.8 9351677.2 21382988 8352910.5 15821837 0 17761387.9 778.4879_45.5 C18846 Mycinamicin IV M+2ACN+H Unique NA 778.4879 45.5 4 778.5374_37.6 0 0 3376553.5 0 8317127.9 0 21198047.5 12753790 0 0 0 0 0 0 14684625 11390161.3 5737083.6 0 0 9157841.1 0 10136981.2 0 0 23137311.2 0 3831564 0 0 0 0 6055459.5 0 0 18740912.4 0 0 12805126.8 50710421.1 0 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781.4424_55.8 C06956;C08866 Digoxin;Gitoxin;Gitoxigenin 3-O-tridigitoxoside M+H;M+H Multiple InChIKey=LTMHDMANZUZIPE-PUGKRICDSA-N;NA 781.4424 55.8 3;3 781.4809_55.8 14586271.3 7235010.7 14791239.1 14876155 17253689.6 11287138.9 17026358 14214134.8 19205853.9 13189951 18316907 11484125.8 14476187.6 18809731 15092539.5 9724365 17806642.6 22781526 18359609.5 20837040.5 16638053.3 15084428.3 13430888 10647685 19765813.7 13132244.3 13408845.9 13019181.5 19830899.9 13878928.5 16197748.4 11492624.4 24158217.4 13842939.6 20213499 28280661.6 11813392.3 22705426.3 9586574.3 22588603.4 16355524.5 13739659.1 14338996.5 15962874.7 17366758.1 10173893.6 14045489.4 12422510.3 12321558.4 9369744.1 5504439.6 13530161.8 14683792.7 18637295.5 14964061.6 23836187.3 19564781.3 19983625.3 11857505.1 16485181 22717006.3 17127692.6 16228751.8 11210675.6 9072493.7 11096674.1 13157149.9 16954561.7 14342777.5 22596593.8 21786808.3 13642693.6 15597073.4 16398650.5 11231952.8 10146397 17167961.7 15406333.1 16484965.3 11387758.4 0 9971281.4 16790313.2 15988152.2 9403975.5 11520395.6 20957545.2 14407351.9 12092358.8 7622678.2 15886674.7 14304513.7 11043876.6 19856457.1 25416092.4 21297414 16613048.7 12790100.9 7811542 0 6414355.8 15078341.6 8793465.4 16593790.2 15770133 8507760.9 9291287.7 18868209.7 15908559.6 12876897 12489575.7 16716384.1 22484127.1 20972917.4 17514233.1 7833084.4 21513638.5 13692497.6 14498670 14623988.3 13187368.2 10236952 14991683.6 14225154.4 17369544.4 14081667.1 20320717 13186554.9 10899020.5 16957443.5 26701995.8 16999730 16291443.3 22532758.7 13861436.2 20442052.7 19745737.8 13290894.4 14775294.2 14530412.9 12524815.8 10164224.5 15077070.6 16569048.8 21298210.2 14092212.4 22208463.2 16862464.8 10898745.9 10889018.3 14391692.9 6663500.3 13407074.5 18637966.9 10128080.7 11849161.5 12787295.2 17111481.3 15627152.3 14926434.7 14897981.2 16693693.5 11835938.6 17534707.5 12663421.8 27863055.1 16332655.6 19162073.2 18892125.9 23807101.1 18217472.8 10865845.4 22925796.9 10045612.1 9504513.2 23487612.6 16350315.7 20031516 0 11039250.1 19571597.7 18764980.5 8822000.8 12772642.8 13609185.3 22048866 18645634.7 17231160.2 15810892.1 14722927.2 11938272.9 10292556.3 10116295.7 17078429.9 12269601.1 14624127.4 13210360 0 8870896.9 15806451.2 12006927.8 9035346.2 9783611.7 10025678.3 19094540.8 15147842.1 19916559.6 21339220.2 14958999.4 23948779.2 23826237.1 11714448.4 11353411.4 14505269.7 19174712.6 15385790.5 23896092.2 14200828.8 14249352.9 11112074.7 11270640.4 12257570.3 12692945.2 13433251.8 23375824.2 16064058 19428159.5 21090594.9 17505748.8 15364453.6 11968000.7 10955438.1 21822434.4 11389734.1 0 10482784.8 15845124.1 18780433 14711812.2 18961963.2 14055380 15196715.4 13764760.5 16475976.8 8789674 6501143 21987615.1 781.4809_55.8 C08790;C08975 Carnosifloside I;Saikosaponin A M+H;M+H Multiple NA;NA 781.4809 55.8 3;3 781.5131_39.7 0 2213566.8 3523166.4 0 2095147.7 2820417.9 0 3930529.5 0 0 0 2516695.1 1827705.9 0 1974952.8 2318081.6 0 2828092.7 0 0 0 0 1891457.5 0 2030712.9 2150780.2 5001442.7 24645394.7 0 0 0 0 0 2369719.9 4080550.9 0 1198227.9 0 2880238.4 0 2674460.7 0 0 0 3361587.9 2996116 0 1451172.8 1643246.9 3393956.8 5009232.2 0 16873963.1 0 3422877.5 0 0 0 0 0 3048335.6 13586442.8 3157921 1699128.5 0 1604599.3 0 0 1508479.4 1513632 0 1856477.3 3598140.5 1625963.1 0 0 0 0 0 0 13141967.1 0 0 0 0 0 0 0 0 0 1873055.7 0 0 0 0 0 1767717.2 1868642.5 1129637.2 0 0 0 0 0 0 0 4472233.6 716185.9 0 722387.8 0 746346.2 0 1153879.8 537567 0 7876541.1 0 0 0 0 5896287 3915504.1 0 1445515.2 0 0 75736.9 0 0 0 0 7248148.4 9937066.1 0 0 3074822.8 0 1347858.2 3364582.9 6496258.9 3272965.2 2767534.2 0 0 1056909.4 7709263.7 0 0 462981.5 15761421.4 1687322.2 1363317.9 1981425.1 0 4773174.7 3882993.7 397818.9 923204.9 11827011.1 5123746.5 6021632.3 8039276.8 4156995 0 0 867178.3 1032859.7 0 3334120.9 6832275.9 0 0 0 0 0 0 0 0 0 0 0 828401 0 0 0 0 2856579.5 0 0 0 0 0 0 0 673280 1238264 0 0 0 0 0 1600643.7 0 7371652.1 0 0 0 0 3502829.4 0 0 0 1348481 0 0 0 0 0 0 0 0 4096834.4 15152089.2 484769 2503541.7 6172130.1 2538503.9 3013081.4 2340832.2 0 1322022.6 0 0 0 0 2425839.1 0 0 0 0 892206.8 0 0 0 7064799.7 0 781.5131_39.7 - - - - - 781.5131 39.7 4 781.5548_42.3 82958631.5 83515120.4 66225662.7 77914726 101465101.6 143576226.3 69950140.4 130578808.8 73989826 61164805.6 64299869.4 86758756 91247267.6 95468973.3 112599504.9 97561475.8 93086673.9 100412805.8 42192617 79584705.1 81065430.1 76469511.4 72992670.8 59139885.7 86839846.5 70319597.1 74817575.7 37617096.7 61902120 66610558 76396466.5 145710262.2 96602566.1 71148861 278960347.7 94955917.2 59544106.2 76557447.8 86284553.4 128167727.8 74793668.4 109779298.3 133097501.2 86619383.8 54186315.7 134005224.8 99647292.9 94570191.2 70032165.9 73919838 81423161.9 100173637.3 86497574.9 85303082.2 82903056 68428862 69046075.1 65049246.9 90840525.2 90834006.9 108640779.2 58330432 67647973.1 91180643.1 96051558 101903905 153251064.6 74018406.3 94610557.2 72413984.1 59455987.1 87474672.8 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6715742.1 1198346.9 4034593 2773467.3 0 0 0 0 0 1917095.6 2750761.1 0 3340063.2 0 2246674.9 0 0 0 6428703.1 0 0 0 0 0 3117225.4 0 2013366.2 0 0 3220650.2 0 2937293.8 0 2628387 0 0 2364115.5 2857822.2 7994279.8 0 0 0 0 3180382.6 3281005.3 3682319.5 1959956.3 0 0 3197021.5 0 0 1809367.2 0 0 0 2463654.3 0 2208472.1 0 0 0 3075720.1 2297116.9 2187094.2 6365138.4 0 3334701.6 2606075.2 0 0 1709064.4 1463906.3 9712591.3 0 5583560.2 0 0 0 6177744.1 0 0 0 0 2680395.9 0 3144945.9 3223857 3425687.3 3477582.8 0 783.5503_56 C16148 Staphyloxanthin M+H-2H2O Unique NA 783.5503 56 4 783.5582_38.4 0 0 0 0 0 0 0 0 2004784.6 3768054 0 5621494.2 1648675.5 0 1566233.6 3003028.8 0 2014622.4 0 0 0 2788601.3 4189759.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6027865.7 793590.5 1607194.3 0 2704451.9 0 0 0 0 0 0 0 0 2490393.4 1788944.7 793017.9 4027292.2 2489902.5 3994447.8 3981584.9 5793213.1 3294050.6 2813641.2 0 2229973.4 2160930.5 2011127.4 3091310 2173385.7 0 1330165.8 0 0 0 2312935.6 2208405.2 1918966.7 0 0 0 2417533.5 8580199.8 1817472.2 1565701.5 1542735.2 746088.1 1293513.2 5053762 7119636.5 5563957.9 5421204.6 0 4932450.7 286701.4 407845.9 0 4780559 5391243.1 0 0 5305694 0 2749439.4 0 2400850.7 2571109.9 2419316.7 6681910.7 817163.2 2518685 0 1909788.9 0 0 2381282.1 4930031.6 2948554.6 2339235.9 9742620.8 652065.1 0 3245671.2 5628754.1 744767.6 0 0 990019 3451332.5 2414918.3 4359446.3 3024423.6 1250535.4 3544365.7 945834.3 0 3006158.8 0 5078124.9 3118459.7 6386884.6 1249955.7 3640203.8 1023284.5 3136717 2780197.1 2510671.7 7648625.4 3687978 0 3250538 8352669.9 0 0 4434347.8 0 2765400.1 792191.6 4622823.9 7842057.9 3322554.1 0 0 3198947.4 5549921.5 1811743.8 2091069 2102216.5 0 0 4422856.9 0 3154334.2 0 2239843.4 6038366.6 1988425.3 0 0 2035588.3 529803.5 1822480.9 0 0 0 0 0 1079562.6 1932758.6 0 0 906584.8 1088995.4 0 0 2681471.9 4118415.2 0 0 0 1548129.2 0 1084381.6 4038869 2185048.1 0 4947585.5 630103.3 0 4195691.3 2069928.7 5043688.8 0 1418290.2 0 2880896.6 1180383.3 3267627 2924766.7 2487558.1 4608867.3 7492362.7 4118838.3 5213621.2 4948560.7 0 0 3677789.6 5780590.5 0 2352167.5 0 391882.3 892018.8 720198.6 539795.3 0 295282.5 3994646.3 203570.1 3045948.4 3156501.3 2657129.4 0 6061650.5 5987556.1 3299283.4 783.5582_38.4 C04218;C16148 alphaalpha-Trehalose 6-mycolate;Staphyloxanthin M+H-2H2O;M+H-2H2O Multiple NA;NA 783.5582 38.4 4;4 783.5724_36 765597533.7 879963879.7 781087768.6 838314395.7 969952308.2 975634489.7 718783893.6 876957609.8 798089360.3 997780552.8 544697732.5 866535082 854168440.5 1005134577 813238545.4 986691197.9 1081842839 971936592.7 656454103.7 919447385.2 879935867.7 694968107.7 814225651.6 760579457.3 900223832.7 817198814.3 839488425.1 633715387 673590553 730908870.4 974210990.6 1084992268 657301481.8 823414375.3 2171947188 638541045.8 763688048.9 800753126.6 722451279.4 1036751952 793955703.5 1093646093 969129845.4 1034028098 912731468.7 1025298038 976318414.8 859828519.1 826324817.9 791996849.5 893966004.3 1009769282 863237484.1 909303322.1 864678428.6 747004340.8 840684217.2 817612117.1 850216700 868392365.6 969899645.6 640555804.2 798145385.1 919721245.1 908681415.3 1135161165 1048028862 841311365.8 810032520.2 754236560.3 675388409.7 780089884.5 733465401.4 727179810.8 899716146.6 900713183.9 750419055.2 798067414.4 718674172.9 909433334 721702702.6 937912184 2272877034 865120686.7 935997060.5 844784999 915926282.1 1007884368 970224986.1 757553300.8 1034682134 753018683.3 707426030.6 929928885.3 922273669 745548778.9 850758674.8 783605260.2 825699756 817580338.9 890454761.3 801026530.8 844496540.2 964569214.8 691221936.3 651192362.4 694274500.3 804587177.2 866137589.5 1114959765 806527340.6 900012189.3 696832420.7 865204248.5 652634248.8 911006712 805409386.8 761518790.1 970014466.5 777399436.5 877302554 774623532.6 803498146.9 885007998.6 961382986.1 733316794 1969248621 753074139.8 587822923.1 979970939 699115434.8 771992033.2 1090416219 989133073.8 671477888.2 766661814.4 715164588.7 627130521.9 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26330424.3 28715159.3 56550889.3 34528834.6 48826871.8 56653280.5 53728918.5 37557171.6 28742264 38129479.9 54074087.8 31137931 10295516.1 51385628.9 31246567 46051167.5 31860752.3 38296201.3 36019649.2 29249572.3 34512726.9 29201671.4 63002497.6 19946819.3 52931676 25787684.1 49177009 26660059.2 42627727.4 43498903.2 40409369.7 47313248.4 20671258.3 49739870.3 19381352.3 21036176.7 22745025.9 18222394.3 28042924.1 16537059.7 46198695.2 48704289.1 64483604.4 32177946 32298412.4 50026768 54799836.6 28899386.2 29423770.7 23590621.7 58600343.2 48365852.3 45520279.8 50410576.2 46668748.5 15421463.2 27932206.5 62546788.5 21930156.5 61499496.5 28721652.6 21886060.7 30048746.6 44935400.8 31970353.8 30633390.2 41215236.4 29174251 35054624 15063381.5 49027758.1 28485163.4 0 26853040.3 28982840.6 52272526.9 34067792.4 56899550.5 58247846.2 26503178 32788472.3 27863129.2 24317086.2 27299733.7 47283072.5 784.4398_56.1 - - - - - 784.4398 56.1 4 784.511_56.4 0 3294157.4 4715483.3 3403746 0 0 0 0 0 0 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547336912.8 472306172.9 482232093.5 482361332.8 660225645.7 498107216.7 484920258.8 632471676.2 552625026.8 463858350.8 491127530.1 616962979.1 709269625.9 678409964.5 567046226.4 672365772.4 395332935.5 484823907.6 415354342.3 442937113.1 495199152.6 552118373.5 599616435.2 475000740.2 463984146.1 546380731.1 690457928.4 585252323.1 726830074.4 534124949.3 559713955.2 414409901.4 567454709.1 476313846.2 582448658.1 397501885.9 425475524.2 515287765.6 762800206.4 580045740.6 591814119.8 565926113.6 726033913.9 471327463.4 425419562.7 449350826.9 523375965.8 573359149.7 785.5871_38.2 C10576 Cannabisativine 2M+Na Unique NA 785.5871 38.2 4 785.6499_38 0 0 0 0 0 5664105.6 0 0 0 0 0 0 5438319 0 13363114.2 5581115 0 0 0 5330968.4 7252043.9 0 5920580.9 0 0 0 0 14437945.7 0 0 0 0 11780750.7 9878089 0 5376872.7 11817572.5 0 0 0 0 0 0 4328309.7 5310461.6 0 8978890.7 4023343.7 5194821.9 0 0 0 0 0 0 0 5454057.8 0 0 0 0 0 0 0 0 6258170.8 6118539.5 0 0 0 15551633.9 0 7059942 0 0 0 0 0 5008747.1 0 0 0 0 5963036.5 0 5241995.6 0 0 0 0 0 11835434 9437538 0 0 0 5329290.1 0 0 0 0 5083665.7 4146496.1 0 13878682.4 0 0 0 0 0 0 6518001.1 0 0 0 0 0 0 0 5778448.1 0 0 0 0 0 0 0 5324217 10248207.1 0 6236055.3 0 6642908.9 0 6532419.5 7624519.3 0 0 0 0 0 11854885 5781377 12228991.2 0 0 0 0 0 0 6740326.3 0 0 5010611.6 0 0 12856246.3 4761941.5 0 0 0 0 0 0 0 0 0 0 0 6155183 6089268.5 0 0 0 0 0 0 0 0 0 5155618.8 0 0 0 0 0 0 4664186 0 0 0 0 0 0 0 0 0 4429369.4 0 0 0 0 5406198.6 0 0 0 6067741.8 0 0 0 0 9496571.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6383314.6 0 7570992.1 0 0 0 7943096.9 0 0 0 4517329.2 0 0 13745656.6 785.6499_38 - - - - - 785.6499 38 4 785.9742_41.8 7654369.5 6328626 7140663.3 7698511.5 5557601.5 7523740.4 6803370.1 2837587.2 7048817.7 8706436.8 6801954.4 5832450.8 5159871.2 6732403.1 5250794.8 3607465.2 3472426.9 8664815.6 6180105.5 5429731.7 3983293.2 6446674.1 6114941.7 6854234.6 8614251.4 9270856.2 8442592.3 11676106.5 7748809.1 6953923.9 7338874.1 6543619.6 9354661 7499637.7 8055725.7 4488251.7 9145179.3 11798127.8 6209950.9 4667179.1 4985474.5 2591098.2 6977216 5450853.6 8253342.9 6900256.3 3147260 5081430.7 9153751.2 10873211.9 6075544.2 5135907 7323889.8 8177415.2 9017390.3 6492202.7 6832117.8 7993911.9 3913537.1 9214979.4 8773493 12019840.5 7441973.3 6897937.3 7408077.7 6410677.6 6331423.6 6224486.6 6732654.5 7449527.9 11586098.5 7270708.7 7856844.1 2942207.8 6732202.6 8182454.6 4820934.9 9799833.2 5855028.7 6888392 5471758.7 6419473.1 6927843.4 5930880.7 4567125.4 6792545.7 3095270.2 4283708.2 6392244 9398652.2 6091994.1 4261601.2 10598326.1 1317670.5 5459999 3894182.9 0 6524053.5 7432934.2 7586892.6 7217934.8 9276941.6 7710736.3 4870798.6 7211654.5 7321799.2 9511391.2 9618366.2 7817743.4 8201634.9 5535794 5240798.4 8383426 8736979.7 7183235.3 5279138.3 5096784.9 6221832.8 6275741.6 5121506.2 2843985 6827200.7 5174289.6 6192163.4 7880707.7 3964923.4 12322358 6494744.9 6295630.8 6747106 14006463.2 6043924.4 9540760.1 6204771.1 8395134 4020092.2 5632421.1 0 5980811.2 4429540.3 5138246 5530456.7 4870498.2 5898430.7 3812457.3 5149173.5 7819400.7 7691807.3 9229559.1 5408417.2 5520563.7 4823765.4 7557205.5 6832222.5 12600575.3 7315190.1 5202205.5 6271281.2 5787687.2 4787551.6 8648084.1 9187374.8 7139570.3 6330945.1 6050924.5 6306544.6 5916811.6 6885462.5 0 4493028.6 6674023.4 6056265.9 8981971.3 9827948.5 6066700.9 17585460.1 7065914.9 6583510 7503885.4 7599078.4 7267267.8 9674271.2 6162942.4 4355991.2 6469557.7 7104614.7 6308623.3 6978912.4 6648151.4 7063759.7 5834659.5 7056049.6 4965220.6 4451406.7 6524603.8 5881356.4 7788032.1 7523925 6638145.8 5690514 8772381.4 7125970.7 6758428.1 2742366.3 10723784 8528181.7 6960047 6691183.9 9198608.3 6648704 8052208.6 4546873.1 7715045.7 4882942.6 8883014.3 6240329.3 9520523.3 7859130.1 0 12326107.4 4312189.5 8357992.1 6756895 8347681.6 5667426.9 8759340.7 0 6906135.1 5106864.5 7342718.7 6625403.4 8932211.3 4299031.2 4249378 0 3732123.8 10074560.4 7011061.6 4148774 6508547.7 7628616.1 2601125.2 4529508.8 7531458.3 6860200 7416270.5 4333838.3 785.9742_41.8 - - - - - 785.9742 41.8 4 786.179_49.9 0 4228952.5 2696014.6 1409679 0 0 0 0 0 0 0 5358332.1 0 0 0 9885060.4 0 0 0 0 0 0 0 0 0 2096006.3 1741722.2 634964.1 0 0 0 0 0 0 0 0 0 7356566.4 2728955.4 0 14640719.8 0 0 0 0 0 0 0 1892543.8 1832480.2 1428206.8 7146413 0 0 0 0 0 0 14837065.3 0 0 0 0 0 0 0 7475729.3 0 0 0 0 0 0 0 900371 0 0 4145906.1 5922272.7 0 0 0 0 0 0 0 0 0 0 0 0 322832.8 0 5028764.9 0 0 0 1072393.8 1319480.5 0 0 1139180.2 1477243.4 0 0 2439520.4 0 0 0 0 0 0 0 0 0 0 0 10473212.1 0 0 0 0 0 1129834.4 0 0 0 0 0 0 6336465 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1458103.6 1787695.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2052525.2 1292310.9 0 10636644.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1043342 1177229.9 0 0 0 0 0 0 0 0 0 0 0 0 9577277.4 0 0 0 0 0 0 10117538.5 1092547.3 973577.5 0 0 0 0 0 0 0 0 0 0 0 13269999.7 3542949.7 9092868.3 5775575.2 565249.6 0 0 0 1396897.1 1435467.8 4819738.1 0 786.179_49.9 C03062;C16349 2-O-Caffeoylglucarate;Pelargonidin 3-O-beta-D-glucoside 5-O-(6-coumaroyl-beta-D-glucoside) 2M+ACN+H;M+2Na-H Multiple NA;NA 786.179 49.9 4;4 786.4375_56.2 26268766 13025054.5 21589286.8 24108035.1 41254378.3 29605548.2 28804520.5 45618799.4 34666504.4 67261330.2 32895476.9 48964932.8 32773511.8 44707173.5 48218750.5 36437040.2 35961836.8 17702640 31581821.9 21264964 61054862 57698045.4 24761345.7 42050574.6 25823925.1 28290667.5 26354536.4 44157205.7 49274157.1 14830986.5 28999019.7 38524382.7 52755474.9 35951966.1 43143764.4 25805406.5 21468862.3 41181111.9 50547707.4 28869798.4 0 39330510.2 34867490.2 33069734.8 17808439.2 33156939.9 50976433.4 43555131 23249228.5 26224012.4 13672223 14938481.1 20816693 31643807.9 31367689.4 41294750.4 38750355.5 19752504.4 33344361.9 32574088.2 54529393.5 59907184 48685753.4 40215244.8 40597815.5 67078714.9 54276803.8 26713768.1 44249882.1 29563956 39901308.5 47342555.7 29781133 29790512.6 18421267.8 32799605.4 36111758.7 25709088.8 45658573.1 29580637.8 29103182.1 55265345.3 50351039.5 9908794.3 45067558.9 18871952.7 47120325.3 37615391.1 40627143.1 0 44341433.1 32381654.8 23207096.4 35903332.8 21643049.4 36542316.9 37976620.2 16202646.2 22054946.7 19089425.6 19663511.1 15615529 0 35025396 40017188 39415010.1 40145940.8 56411409.1 35551080.8 37293684.9 20926507.7 43364651.7 27321640.4 40571725.4 57787346.2 19062785.3 43771009.5 23824571.4 52281242 34268088.9 46975427.1 45539543.9 38797663.5 21087137.6 23174661.9 25434294.2 53135393.1 30463671.7 51301350 36111129.3 10284411.2 20149279 57156589 57834435.4 33436070.2 32554968.6 30740613.6 0 39532405.3 33871128.5 34988148.8 22671574.1 39421975.8 28614187.3 16927449.8 51397145.1 19021598.8 43359459.7 18980552.4 38412973.5 14701542.9 22989480.5 20293139 33801362.8 52487554.9 14186763.4 24668934.3 38961031.3 28313378.8 33332824.2 36508155.7 21333288.5 41631250.2 41475643.9 43847923.3 17213353 15606668.5 22296707 29070118.8 40637177.1 40922049 43744163.4 64095916.3 30983497.9 19896573 47932468.5 40212599.5 34049243.2 51879016.7 59421418 44039876.8 54517554.3 30941167.3 38224286.8 53841014.7 59732347 26299429.4 32143282.5 43407035 54377674 37988217.3 32679786.6 27809746.7 40326441.7 16966516.3 37081023.1 32470183.5 19631146.6 18087348.6 12184093.8 21919678.3 14310559.7 29123823.6 48793851.8 57243507.4 34598549.6 27877522.6 27436004.3 51822527.9 28275992.3 55505683.5 37432759.2 28700939 26526786 33581604.6 38926167 36159469.2 32886840.5 0 57254446.3 33051254.5 36652852 29691785.8 13584472 31027755.3 43116759.1 53581456.3 47465793.3 20641064.6 43970584.9 50254687.6 65179603 25898915.1 27148797.9 0 24032628.3 23309102.9 27159532.8 40255661.7 36434254 51183810.5 47124637.7 21672279.8 21709625.7 20726163.8 30072988.6 35560179.7 786.4375_56.2 C03326;C08919;C16899;C17038 (Ac)2-L-Lys-D-Ala-D-Ala;(Ac)2-L-lysyl-D-alanyl-D-alanine;Yamogenin 3-O-neohesperidoside;Goniodomin A;Ophiopogonin B 2M+ACN+H;M+ACN+Na;M+NH4;M+ACN+Na Multiple NA;NA;NA;NA 786.4375 56.2 4;4;4;4 786.4764_45.2 8051573 32664580.5 23577852.6 5441095.5 0 35697621 0 7099155.8 7890370.6 0 13126716.8 10626496.3 5403497.9 0 51268519.2 0 0 6802077.6 0 6308613.1 13154992.9 0 0 6325958.4 27557644 35655676.6 26372210.4 9078266.7 0 16605038.3 5759084.2 9904980.4 0 9604571 0 0 7255087.3 8001336.1 9159596.4 4711048.5 0 10007700 0 0 25464787.7 5739684.5 0 0 8517555.2 6106404.4 4199652.6 18776497.8 32609938.3 33389451.5 6088918.6 5234823 8084118.3 8086517.5 0 33508524.3 0 0 0 9953082.8 0 0 0 6714849.3 3830037 4389287.9 0 4261216.3 9108540.6 0 24005473.5 5591766.6 3625945.4 12175611.9 0 8918177.8 0 0 0 35912164.2 0 13911608.3 0 0 0 0 7526382.5 3501168.6 9016674.1 0 30287444.6 0 5633575.5 28113500.2 4816703.6 23593521.3 21252441.8 12360194.3 35427827 8148437.9 9436530 7924417.9 34692415.5 0 3787935.1 0 6619152.2 0 9561535.6 6345852.3 0 3424805.5 6980132.2 17882297.2 0 4835938.7 0 0 0 6268630.2 13503294.7 0 0 6747974.4 0 10195614 26746406.1 24342507.9 0 7888920.9 8341383 0 5884000.1 0 0 0 0 14194099.5 0 10803711.1 26435696.6 0 28243772.4 54241088.6 6427674.1 21626547.3 6819042.5 16611141.1 12161233.8 7152545.8 0 9049108.5 0 7875731.1 6992279 0 0 13013896.9 0 9442096 0 0 6271792.1 24103801.9 0 0 7459689.2 0 11205162.3 41674262.8 5710862.3 0 9118763.9 0 7489733.6 0 9438787.4 11025225 7251307.1 0 0 7508509.4 10799252.7 7556030.6 0 7906153.3 0 8160281.6 7834368.5 0 18606750.8 0 29616425.4 60992868 21950155.4 3734665 20174719 5220987 4448271.4 0 10276834.2 6453018 0 8797733.9 10775357.9 10716004.8 0 12085736.8 12749025.6 6596882.1 6654546.3 0 7157396.2 22334847 30634345.8 0 0 9726085.8 47247899.4 8759870 5304282.4 17044131.3 0 0 0 0 7218066 30726876.7 13243724.1 0 0 30398513.9 7929151.2 12966903.5 0 0 0 0 3341730.2 4095652.3 16520113.6 44850066.2 0 786.4764_45.2 - - - - - 786.4764 45.2 4 786.5995_39.5 1150691126 1312798127 1198705657 1237127351 1418887169 1512488929 1755947286 1489926577 1437777521 1165137713 1041461940 1035993739 1234851012 1320335207 1238048638 1268514706 1520988091 1281958927 1103604537 1397047259 1527407713 1709868182 1917168604 1252372842 1668196249 1250642120 1235881680 1109574294 1688012871 1280276394 1368819730 1748406903 1782605157 1422820570 1531039344 1821186010 1271981360 1525097515 1405670754 1359775967 1464765197 1309097015 1454031833 1634352258 1171932406 1594393966 1324832815 1711726740 1171972777 1199292886 1373586048 1438647409 1016459065 1058307029 1264545527 1373355612 1139509497 1016286114 1582486704 1255737224 1552190125 1474188397 1446767771 1344145053 1428280920 1665621420 1657478673 1397426099 1577162373 1483043736 1728632050 1647803396 1237868392 1322150378 1124526440 1102840651 1625067122 1275352032 1338864909 1621279798 1685590632 1662608425 1609088913 1289846156 1395868563 1433415630 1502354865 1076003122 1451118961 1615526048 1853608929 1662868779 1376080656 1611117340 1312656470 1481356917 1352670008 1066406344 1094430845 1192857366 1347635796 1110718737 1144342218 1147567446 1452367050 1321280353 1369927817 1159742479 1703175585 1401813232 1458620470 1658543826 1308750102 1336447160 1401906670 1182396582 1062376776 1443415585 1329346945 1722031596 1758191638 1333614696 1690957372 1252476250 1366249688 1408793155 787665240.2 1708118972 1489662385 1318550809 1650458023 1390394574 1476050690 1527122977 1568800387 1489585276 1488124064 768061920.3 1662204476 1585912649 1244120710 1227026033 1686215885 1482914609 1420731557 1595074158 1405978016 1403166685 1481879087 1524853215 1266718737 1242884128 1396668904 990163911.3 1619804252 1333885023 1462923492 1209977101 1144755977 1419392785 1292910248 1469692716 1574702632 1327146837 1005123116 1846118578 1753854208 1227072507 1565581129 1578107850 1683567074 1340813134 1091484571 1303730325 1403324888 1001953384 1368654870 1226738235 1104707232 1343225252 1515953213 1313419301 1053753534 1206214547 1615372947 1354620577 1273774237 1472198899 1050664842 1522773309 1519171941 1479470507 1813573196 1485160738 1262409340 1547634838 1586348587 1059026122 1458941254 1204531184 1215727235 1195558810 1263939588 1470151588 1380307059 1197417496 1580979394 1567110907 1408129133 1276579552 1786821272 1937737032 1519024439 1612712558 1683616035 1307714475 1539322599 1090572843 1183591120 1380661287 1563401984 1533450285 1149291181 1107766975 1331192961 1454311091 1555860894 1680360166 1086239659 1364630092 1113232800 1407690437 1265275851 1196977703 1047021265 1389763230 1279247479 1621308892 1542495649 1842964912 1507140371 1838923769 1419414388 1239327139 1246922054 1257941513 1351341319 786.5995_39.5 - - - - - 786.5995 39.5 4 786.6553_39.3 0 0 0 0 0 0 0 0 0 13006220.7 0 0 0 0 12790299.8 13759896.7 0 0 0 8908934.7 13835105.9 0 0 0 8297168.7 0 5688363 0 0 0 0 0 0 0 0 0 0 0 0 0 5636851 0 0 0 9343759.5 5751344.6 0 0 0 0 7201826.5 0 0 4523794.3 0 0 0 0 0 0 0 0 0 0 0 0 0 11637509.3 0 11047830.9 0 0 12922957.8 0 0 0 0 0 0 0 8237751.5 0 0 10012578.5 0 0 0 0 0 0 0 0 0 11791501.5 0 0 0 0 0 0 0 0 0 0 11682698.2 11791387.4 0 8376267.2 0 0 9441741.8 0 0 0 0 7379245.6 9380703.8 0 0 0 0 8166368.7 0 0 0 0 0 0 0 0 0 12088517.6 9033753.9 0 0 11717889 0 553410.8 0 10582890.6 0 0 0 0 15057998.8 0 0 5371010 12031216.5 4570818.8 0 0 8527286.3 0 8409880 0 0 0 0 6452683.6 0 0 0 0 0 0 0 0 0 0 0 0 8078155.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7082146.3 0 0 0 0 0 0 13497906.4 0 0 0 0 11738074.7 0 16837860.4 0 0 0 0 0 0 0 0 0 0 0 9702798 8676852.3 0 0 10394105.5 5003191.3 0 13576049.6 10757233.1 0 0 11183393.9 0 0 8791221.1 0 0 0 0 0 0 5528195.7 0 4687707.3 6957201.8 786.6553_39.3 - - - - - 786.6553 39.3 4 786.8257_64.3 0 6827848.1 3757591.5 3040180 0 0 0 2534206 0 3042153.1 0 0 4948235.3 0 0 0 0 1366531.1 0 1862813.8 6675596.4 308414.2 5784361.8 3861185.9 0 4031965.5 2750941.7 0 2946809.8 0 2990206.9 0 7200709 0 0 0 0 3585599.4 0 0 0 2978791.8 2946552.2 3381327.2 3684505 0 5163595.6 373648.3 2362666 4120598 6117524.3 6202013.2 3758217.6 4469018.6 2593420.2 8267104.8 4779970.5 0 0 0 4222391.6 0 976566.1 5392468 6154008.7 4600558.8 0 0 4811397.3 0 0 0 0 607605 3556793.2 4035022.5 5950026.1 0 3542055.2 299046 1670287.4 1561432.4 0 13064.6 0 0 3465891 0 1011435 1802117.4 823786.4 0 1489239.7 5853981.3 4090528.4 6085559.6 591467.6 3436515.4 2497348.3 6023876.8 4922550.8 3162882.9 3407919.9 2627946.8 0 3811526.4 0 1174436.5 6989201.7 0 5661631.3 1236479.5 1113622.1 1342754.7 0 1186128.6 3568751.3 1259285.9 1482157 0 14322193.7 2658335 3713164.3 3470355 1330876.5 4561117.2 1171628 1087456 2416382.6 1062108.4 1576912.1 1264710.2 3195270.2 1070384 0 2578825.6 1525010.8 1460789.5 1055370.4 1123026.1 1398972.1 1417254.7 1105292.2 1000442.1 1175195.4 4212757.3 4517990.4 4092960.8 7537496.3 6047663.2 5038973.2 2598674.4 2687400.8 1887602.9 662873.1 0 3394165.7 1387814.8 829821.9 3689484.7 6390172.3 1516468.6 368976.2 622206.1 0 8447585.9 8102245.5 651804.4 1525204.5 5761710.6 1165464.6 4455668.8 5777924.1 4884772.3 3565150.5 4433557.4 6994161.9 941087.8 713876.3 633486 3195457.4 854671.6 516537.1 503333.1 589373.3 617210.6 3492813.4 1007533.2 3193528.8 884790.7 651771.7 581249.9 995624.5 741360.1 2191431.7 2138381.3 5664643.3 3378230.1 6634883 6329258.9 4471579.3 3666233.9 0 8502364.1 3841530 0 0 0 2687039.2 5466916.7 0 0 2896006.3 4933751.3 76642.2 0 5273100.5 0 31054.8 883074.2 0 3988532.5 4076036.7 4702745.1 4872280.9 267645.9 6913366.2 0 576549.3 147069.6 294272.2 662294.1 2555131.8 2199733.1 390451.2 1101624.5 481999.5 4763640.5 773962.9 2970928.5 2380715.8 6178757.6 3834162.2 3269030.6 3402783.5 5706559.7 3365275.7 786.8257_64.3 - - - - - 786.8257 64.3 4 786.9798_41.7 0 6334523.1 8067522.4 10903982.1 5630877.1 5672141.7 6247023.4 6722316.5 7159742.3 5224582.3 4887823.9 7750194.2 5834106.1 0 6929599.7 0 3262029.4 4638000.4 11334133.5 5446926.9 6785657.7 10549947.6 6211475.3 5158000.9 6491450.7 10771689.6 9677205.7 14003422.8 6640212 3938831 3688399.8 4899046.5 5795226.8 5674230.7 6029176.4 0 5747229.6 7478880.5 6436115.7 5701918.6 6179603.2 0 5858355.7 5178919.2 4507197.6 6805044.5 5239433.7 4921588.3 8900896.2 7468919.8 5766921.1 7738611.1 10563663 11092149.2 6532621.3 3977453.3 8281656 7784599.9 3755915.6 5644898.4 4951931.5 7009689 4268329.5 5383213.4 6490070.3 7132819.3 5562574.3 8856413.5 6080146.8 6044987.3 8411536.1 6824698.5 7105846.2 0 6308977.2 9695122.7 5797529.6 8056979.6 4027460 5793808.3 6813303.3 5511330.4 4125016.2 5182466.7 4024051.7 6235701.6 4508007.6 3135686.3 6321870.7 10575032.7 5173635.4 0 6991873.6 2176312.9 7504145.4 3670187.6 8535244 8559027.4 11073284.1 8280674.8 8989379.7 8995950.4 10831564.4 3434343 8240713.4 6727469.3 7451100.9 6974922.1 0 6266694 5841584 4489142.6 6476615.2 5735833.5 5808301.6 6557963 4690337.9 6024783.1 6548199.2 8632363 4975211.6 4704104 5109423.6 11861576.3 7080211.1 4864331.4 9876561 5699810.1 5104662.5 6076640.4 4690196.3 4815844.7 6330449.6 4634698 6000350.9 10710680.2 5818514.2 0 4596698.7 0 5697872.1 8455244.5 5263232.9 5584537.8 5234556.3 4573821.9 9513021.7 11498362.9 11479972.4 6452891.3 14417482 5354774.7 6214190.7 5345711.5 8593760.9 5410623.6 4973436.2 5558055.6 5900922.9 4462119.1 6874314.6 3938922.2 5368835.1 7781916.4 5332047.3 6402540.1 6227599 7596599.8 8021553.6 4278469.1 6683613.8 5171310.1 7978751.9 15031561.6 5629676.9 4429120.4 6258894.9 6116528.4 5632808 6386192.8 6887376 8715251.8 5364570.4 5487037.1 5677256.7 6106734.2 6893817.9 6056413.4 6680155.3 6253129.9 5783022.5 6307600.6 7475510.3 5599362.8 6147834 3529629.2 11051271.3 10177317.6 7435325.5 7806611.6 9020200.2 9512263.6 5161708.2 4092195.3 10760894.8 5536637.7 4302641.1 6948715.2 7206785.3 7294866.2 9003598.3 6505987.2 7033586.8 5926794.3 9131181.8 4972116.4 7214645.9 7510158.3 6928507.9 10356894.5 4945835.5 7038305.9 8685808.1 8621313.5 5353361 7868079.3 3470700.6 6024473.3 5101433 4847817.7 5742222.7 8094480.5 5504132.9 2974046.4 0 3736305.7 10242327 7732896.8 3015793 5052574.5 5056665.6 0 3070832.1 6655905 5423949.6 7485606.4 8267188.7 786.9798_41.7 - - - - - 786.9798 41.7 4 787.3577_67 0 0 3233013.7 0 0 0 4342179.1 7547711.9 0 6638750.7 5133638.4 3552082.6 13526744.9 0 1104109.6 0 2239742.2 16195425.2 0 13772539.7 1179213.8 10058531 3335780.6 1127459.8 4192202.9 3743251.1 1931845.5 0 6837391.4 0 0 3382441 0 799865.8 0 0 1530115 12753029.1 2271474.2 4055805.4 2030854.3 0 11133131.1 0 5159463.7 0 0 1636494.4 0 0 0 2472157.6 2459475.3 0 0 17832969.9 9840177.5 2248195.2 0 4531012.3 6096230.1 0 891278.3 0 0 0 0 0 0 10873659.8 4627069.6 0 0 13865931.4 2947211.2 2593849.4 4013449.6 1649791.3 0 0 0 12184544.5 4391335.6 8380463.4 5171261.2 1388620.6 0 0 0 0 0 0 0 1959052.1 0 1529249.2 1302604.4 0 0 3662207.3 0 2683470.7 4158530.1 0 0 0 643539.5 2218014 0 0 0 0 0 8343139.5 0 0 0 0 0 0 0 0 0 0 0 1152805.6 0 0 0 0 3217193.3 0 6228274.2 11535030 18313576.6 0 8620614.4 0 3971970 0 3725280.2 0 0 3324293.1 4905367.9 0 0 2420496 11123080.8 0 0 0 0 10861485.1 0 581202.2 0 4143488.7 1386378.5 0 1410984.4 0 0 0 1181098.7 1594407 1249802.9 2490215.4 2129707.4 0 9280487.6 0 11779603.2 0 0 0 0 0 0 0 11334337.1 0 8783518.4 0 0 0 0 0 0 0 1188184.3 7409549.4 10698622.8 0 0 0 0 0 0 0 2641259.6 516663.2 0 0 0 0 10136461.8 0 0 5359372.5 667229.5 0 0 9143671.6 12561044.6 0 0 0 0 12256493.5 8579059 0 0 2146149.3 0 0 0 0 0 0 0 0 4201016.7 0 0 0 0 0 0 5475832.8 12429197.4 0 0 0 0 0 322832.6 787.3577_67 C10344;C17760;C19435 Latifoline;()-Latifoline;Senegin III;Hydroxysenkirkine 2M+H;M+2H;2M+Na Multiple NA;NA;NA 787.3577 67 4;4;4 787.4558_56 2067575 0 0 0 0 0 0 0 0 2098903 0 0 0 0 0 2231363.5 0 0 2538036.9 10950928.3 0 0 0 2372306.8 12058353.9 0 0 0 2497949.9 3017617.4 2377640.7 0 0 0 0 1985000.8 2067756.9 5370507.5 2424852.5 0 0 0 0 0 5126463.6 0 0 3726524.9 0 0 0 0 0 0 3225435 2488775.8 0 0 0 0 0 0 3243603.9 0 3798450 3659287.9 0 1541208.3 0 2990849.8 3140396.2 0 0 2428017 0 0 1634081.3 2598586.9 0 11622684.9 2570073.4 2918075.3 8478337.3 1853538.4 0 0 2314490.8 2356754.2 1106281.6 8179993.6 0 0 0 3956674.5 0 2605783.7 0 0 0 0 0 0 1760892.4 5823658.9 0 0 2966764.8 0 3712003.3 7728141.4 0 2625285.9 0 1905170.1 2392078.4 0 0 0 1270148.6 0 2113772 2180230.4 2233021.5 0 2725813.2 2871679.4 0 0 0 0 0 0 11159119.5 2468590.3 7281084.1 2775458.7 0 0 0 2002704.8 2191306.3 1984808.2 0 1636519.3 0 3306742.6 0 12677287.9 0 0 0 0 0 0 0 0 0 2161508.3 0 10943506.3 0 2127720.2 12168036 6210323.8 0 0 0 0 2502942.5 1453104.4 2180604 5642461.9 2436934 0 0 2287366.4 0 2344103.3 0 0 0 0 1927032.5 2709938.4 0 0 2577451.6 0 0 7071910 0 0 0 0 0 0 0 0 0 0 2535117.5 0 5390661.1 2341019.4 0 2819326.8 2647858.7 0 2153125.4 0 0 2649393 0 1903950.6 2475184.3 0 0 2537852 0 2552464 1500131.8 0 0 0 1933069.9 0 4768262.5 2428585.2 0 0 1825797 0 11308342.8 4366039.7 0 1852377.9 0 2653325.9 10243722.2 0 2346823.5 2365040.5 0 0 11607111.9 0 0 787.4558_56 C01945;C03887;C09252;C12152;C17770 Okadaic acid;Oxidized Cypridina luciferin;Voacamine;Methyl-12-methoxy-13-(17-methoxy-17-oxovobasan-3alpha-yl)ibogamine-18-carboxylate;Niddamycin;Sarcostin M+H-H2O;2M+H;M+2ACN+H;M+NH4;2M+Na Multiple InChIKey=QNDVLZJODHBUFM-MDZDMXLPNA-N;NA;InChIKey=VCMIRXRRQJNZJT-XRMSBCOFSA-N;NA;NA 787.4558 56 4;4;4;4;4 787.4705_55.3 0 11043546.6 3311523.2 3460949.8 3466493.3 4061131.8 0 8778062.2 4473385.8 23657814.7 16647041.1 3756820.3 11623429.8 3912822.3 3876226.9 8235794.7 3805660.8 3960147.6 3975015 9855811.1 13179107.2 0 4439948.1 0 3711274.7 0 3668434.9 0 0 0 3486209.1 3904420.3 4145192.7 4222092.8 11727270.8 0 0 0 9039689.4 4171661.1 3341535 0 0 0 0 11594080.4 3805956.7 0 3777431.7 10388404.3 3530000.6 7306790.1 0 0 0 9102440 0 0 4340076 0 0 0 1177238 0 10754192.4 6930536.4 9519962.3 3395890.8 13056009.7 8696518.1 0 0 16964753.1 7347252.5 17994142.3 9199274.3 0 8147591.1 6921292.6 1271230.4 7774430 2058943.1 0 0 0 1228473 0 11229547.5 8249664.4 12776184.3 6008537.2 6706876 838518.5 0 6874444.4 745537.8 0 224419 6732522.5 12503815.5 5344131.2 10453040.2 4760791.4 0 16236669.4 12158102.1 12420354 12110546.4 0 0 9641519.9 0 2717638.3 0 0 7104799.9 4347078.4 0 0 2617959.8 1990681.7 0 5051940.5 0 14923200.7 1536746.6 8640512.7 6066292.8 0 0 0 2322324.4 0 0 18393662.2 0 0 0 2227379.1 0 1909726.5 0 4934419.1 0 4795253.1 5071497.5 0 10827254 14524802.1 2909931.2 2974596.4 2248451.1 3226804.1 0 0 7538246 2729331.1 3088349.4 6393418.5 0 17311199 6327807.5 6108047.6 10761515.8 14214896.7 0 10067357.1 3100202 0 5609432.3 9085693.4 6254170.4 0 2917225.5 2355341.1 3451254.9 3535011.1 0 17971436.6 8614790.1 6858973.2 0 0 0 0 2587047.6 0 0 0 7616717.5 0 2862075.4 7319767 3044123.1 3370437.7 2937174.2 13624690.7 20480106.5 2929740.1 7504806.4 0 1253470.7 873621.5 0 1619954.9 12276259.4 0 0 0 13075064.9 13856943.6 0 6226907.5 0 8217324.8 6551213.1 15235465.7 4619265 0 0 0 7124489.7 14677385.9 6442792.5 0 8144070.5 0 8140609.2 1019555 4478825.3 8143699.4 16809373.6 13037001.6 3284273.1 0 0 0 771412.7 0 0 0 0 0 0 956488.4 5817696.3 5422590 787.4705_55.3 C01945;C03887;C12151;C15160;C15162;C19957;C19958 Okadaic acid;Oxidized Cypridina luciferin;Mycolactone;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;Fasciculol E;Fasciculol F M+H-H2O;2M+H;M+2Na-H;2M+H;2M+H;M+ACN+Na;M+ACN+Na Multiple InChIKey=QNDVLZJODHBUFM-MDZDMXLPNA-N;NA;NA;NA;NA;NA;NA 787.4705 55.3 4;4;4;4;4;4;4 787.4815_42.5 0 0 3583739.5 8047301.8 0 0 0 0 6852269.3 0 0 0 0 2630137.4 3109145.7 0 0 8380051.8 0 0 10106269.9 8284995.2 0 5762721.9 0 3147453.5 12166077 4487892.9 17735074 0 1344847.9 0 14841261.8 4757019.2 0 0 8463648.3 2517900.3 0 0 0 0 10502963 0 0 0 0 0 5078797.2 3239433 2704929.2 10461288.9 12956190.7 16399702 3375505.7 0 16426728.2 3851963.8 0 3443996.1 0 9947356.4 2136099.3 8593616.6 0 3498462.1 0 0 0 3522026.2 3560480.7 3764622.7 0 0 5350359.9 3909765.8 2959328.2 10171636.4 0 6071557.6 0 2184876.1 0 5112523.7 0 0 0 0 3118835.5 0 0 0 10645286.3 0 0 0 0 3770858.4 0 3785058.8 0 3592640.2 3498696.5 0 0 4142740.7 2568890.2 3410954.7 0 0 2567722.9 0 0 2339266.2 12397479.7 0 3149940.1 10608516.6 8110004.2 0 0 2727332.4 0 11330677.4 13130139.9 0 0 0 13400623.1 12876275.2 6139291.5 8775071.3 4153486 0 2798981.4 0 0 0 0 0 0 0 0 3226055.3 0 0 4097222 3419614.9 0 0 0 0 9920543.7 0 0 3053880.7 0 0 2057804.8 2086680.2 4007799.6 1745127.1 0 8927157.4 9902883.3 0 8216563.1 1803684.5 5276931.9 0 1790604.5 2089558.2 11103601.2 3350444.2 0 1294601.3 0 9699002.4 0 8620382.5 9604002.9 15217340.8 0 1769612 12676083.6 8416575.6 6923942 0 5380029.4 1842334.2 11750057.9 2696761.8 11066811.7 12674759.3 12077839.5 0 4157840 0 5282989.6 18504215.2 4062098 0 7144315 0 11180553.5 2845681.2 1909576.8 12300927.4 2865326.9 0 0 0 0 4563912.3 4091641 0 5403052.7 3118665.2 14250981.4 2754747.3 0 0 13942306.6 3604924.9 5379052.9 0 0 7533648.3 9612672.4 5539454.5 7497142.1 4136660.8 0 1919969.6 0 0 7170805.8 2926086 0 0 2840729 0 0 6586382.5 3309697.9 9720188.6 0 787.4815_42.5 C15935 (2S)-Deoxymyxol 2-(24-di-O-methyl-alpha-L-fucoside) M+2Na-H Unique NA 787.4815 42.5 4 787.5443_56.3 3395922.9 0 0 0 2051503.6 4098865.8 0 0 0 0 1889012.3 125045.8 0 955999.5 3966247.2 2618060 4614028.6 2693036.8 2379195.1 879497.1 0 4608693.8 0 0 5494668.5 0 0 0 1805219.5 0 381253.8 4539711.4 68731.2 2293807.4 0 2962207.8 2913323.8 3768478.2 4658265.3 999153.1 821133.8 1820662 0 1493040.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1768565.3 0 0 1008836.9 0 0 0 0 0 0 0 1610254.7 0 0 0 0 0 0 0 0 0 0 0 0 0 7878096.7 0 0 1067556 0 1386925.2 0 0 0 0 0 0 1813480.2 6826806.9 0 0 1533159.9 0 0 0 0 1989645.5 0 0 0 0 0 0 0 0 0 0 7303411.8 0 675852 0 0 2084998 0 4621253.9 0 0 0 840627.9 1348548.4 0 0 0 0 0 2056115.6 1338598.5 0 0 0 1882445.7 0 1672989 1004367.4 1076848.6 0 0 0 0 0 0 2082523.9 0 1526180.5 0 0 0 0 0 0 0 0 0 1734799 0 2362272.6 0 0 0 0 10725716.1 0 0 0 0 0 0 0 0 0 0 0 1573115.5 0 1480330.7 1292724.5 0 0 1242879.2 2614304.8 1656210.7 0 0 1123159.9 0 0 0 0 0 0 1855483.3 0 1124886.5 1239602.8 0 8446927.1 0 0 0 0 1155620.3 1020304.9 0 1209708 0 0 1248883.8 0 0 0 0 0 0 0 1295814.3 0 0 0 1480563 0 7833381.3 2004272.9 0 1151723.5 0 0 0 1227177.6 0 0 0 0 0 0 0 0 0 787.5443_56.3 - - - - - 787.5443 56.3 4 787.5894_37.1 0 0 0 0 0 0 641533 0 0 0 0 0 0 0 0 0 0 0 0 1084370.2 790036.4 0 0 0 793881.5 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 413546.2 0 0 0 0 0 0 0 0 0 0 0 286959.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1215297.7 0 547125.7 0 0 1055758.6 915513.9 0 936041.8 0 1107434.7 910700.4 2357632.8 1074689.1 1615312.2 1005032.6 0 0 0 0 0 679251.5 0 1157064.6 0 0 0 1786486.1 1876192.7 1652976.7 0 0 0 2018235.9 1816167.6 0 0 2167082.3 0 6941285.9 0 0 1305439.8 0 1166213.3 0 1006524.5 0 0 0 895232.5 0 984509.4 1257901.4 0 0 974477.8 0 2595356 0 699638.6 0 0 0 560629.4 0 744703.3 794786.4 0 0 0 512664.9 0 0 0 0 331311.8 822451.2 0 0 1322129.2 0 1772354.8 0 0 1593942.3 1186630.8 1992641.8 823660.6 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 193799.9 0 0 0 0 0 0 0 0 1798338.7 0 2128043.9 0 0 0 0 0 0 0 0 1534327.1 1202321.9 761042.6 1209035.5 951510 0 0 459616 1538914.7 787.5894_37.1 - - - - - 787.5894 37.1 4 787.6027_39.2 560660438.9 637170675.1 584686891.8 595315814.3 686296491.2 733417913.8 839440702.3 724315127 690590596.8 561573716.8 508372111.4 499798423.9 597804465.6 638212920.4 602451579.4 617401857.1 736660126.8 614065610.2 533551981.8 681628439.5 738594702.7 827110980.7 925058442.2 602511981.7 808252170.9 596951329.4 590900236.9 530029019 804721483.4 619695204.8 666375760.9 846370277.8 860837786.1 684996110.5 757345128.3 877786170.3 617118572.9 735581050.5 673692838.3 660809529 706687683.2 636041790 700556321.3 791665503.5 562654504.9 772291652.8 647608176.8 822416543.5 556595878.6 574058163.7 657418414.4 722104933.1 496576585.4 536528921.7 600432349.6 652279006.6 524818212.5 485454733 774280818.9 605131554.8 737934565.3 704981223.7 700649091.3 646142777.9 683207909.3 811589232.7 804271913.8 685263083.6 762466460.9 720677370.1 833041422.1 798002301.3 604378286.7 638258839.5 549324158.2 537547369.8 789130513.9 624862656.2 649969311.3 781751560.2 806860724.1 805550266 765321583.7 612624218 677640912.1 688850861.3 722560395.8 520094135.4 697498476.2 782041588 889951551.3 790883078.7 658928007.8 776234665.8 638087411.6 715074228.8 645171979.8 512944854.7 527897444.6 574415130.6 659835618.3 535945083 561171734 555555968.7 694414815.1 643293660.1 672095422.2 566216710.4 826965066.5 667652782.6 711456089.3 803160304.9 641652388.3 625345827.4 683106708.6 568129916.2 514537259.9 703384939.9 638283678.9 833379405 848652484.3 643091750.5 817417816.2 603952017 646359755.6 691135522.3 377377741.2 825273359.5 724059987.2 635577772.1 791249015.7 659135962.4 707506811.8 719489413.3 753338619.1 719628356.2 715054300.2 374431150.1 809073295.9 772290104.5 597145712.6 585727853.9 810821232.5 720312241.6 689122793.2 770018125.7 671560624.9 685594639.8 721713536.2 732656051.9 609039383.2 594939724.5 675931243 485355684.7 789205832.5 644301620.8 701761076.9 591177558.2 553927537.6 685748477 622083092.3 707853378.7 756687889 641464279.3 488890546.9 885438593.8 851051889 586785036.5 761357171 764743445 824197546.4 657016624.5 527820231.2 631641814.4 675872976 481367527 660371530.2 587874474.7 542292511.4 646294772.9 728484037.9 624756606.2 508753832.4 580952193 783961545.5 659124663.3 608770823.5 710461023.4 504117324.2 739414306.3 727510258.7 718193643.8 875867905 707045260.4 607616015.2 745819526.3 771708838 516924842 714184821 583063150.2 584201810.1 578151276.3 610760146.1 709770474.7 664246837.2 582590271 759477718.1 762236030 679865097 632235133.3 864209029.3 937330029.7 728708580 775974908 813375981.1 637683135.6 743203220.2 527092259.7 572338749.2 673606611.4 758577419.4 742350510.2 571868714.7 544382721.5 643200055.4 702574002.6 759673948 807919640.4 524702850 661479137.7 531886356.3 672763388.9 606535204 591256439.5 509787322.9 664619748.3 607516289.4 775416441.2 748100457.5 894095495.8 725544105.6 891190178.5 688282984.5 593515104.2 584787736.7 599188186.1 652025051.9 787.6027_39.2 - - - - - 787.6027 39.2 4 787.9882_41.5 0 2837397.1 3362678.5 4022132.6 0 0 9470037.9 0 0 0 0 0 3737976.4 0 5339239.2 0 0 0 0 1664663.7 2754704.7 0 0 0 0 7130792.1 3449597.8 0 0 0 0 0 14468121.1 7911397.9 0 0 0 1698433.5 0 0 4606122.3 13842200.1 0 0 4918653.8 8955206.8 0 0 6169960.1 7747550.4 3991546.4 5213506.3 12932246.7 5189331.9 0 0 0 15333781.3 0 2726195.3 0 0 0 0 0 2644587.5 0 3135827.7 0 0 10504578 0 3036418.4 0 4954048 5916678.2 3395466.5 2426371.2 0 2782529.3 0 0 0 0 0 0 0 0 0 0 0 0 2813522.9 0 0 0 3230644.8 10660281 5324732.7 5621203.9 8581386.1 6384845.2 8259560.1 0 2679489.7 2827803.5 3088423.1 3270288.2 0 2853405.4 0 0 9362443.6 0 0 0 0 0 2682446.2 0 0 0 0 13515790.2 2877781.3 0 3124222.6 0 0 0 3345380.4 0 6283414.9 0 3597939.9 0 4071488.3 0 0 0 0 0 0 0 0 2313480.6 5591828.6 11687535.8 14006675.7 14028164.5 4323812 4601953.7 0 4163046.2 0 0 0 0 3112252.7 2142446.9 3676764.9 0 0 4713850 3618988.9 4110787.7 5056108.6 2287272.9 0 0 3048627.8 0 5018241.9 0 4939046.1 0 3455450.3 5544596.5 3841576.3 4689676.6 0 4996224.4 0 0 3574708.4 0 4251643.3 0 4617303.6 5517826.5 0 3200255.6 0 4082527.2 0 0 11468496.8 16187081.2 6151920 5319374.1 9999424.5 7735372.7 0 0 0 0 0 0 0 1729790.7 0 0 0 0 3466675.1 712075.5 0 8465600.2 1390839.9 1616368.1 0 0 10684034.8 6842407 5762255.8 0 0 0 0 0 0 3074693 0 0 0 0 0 0 11076872 3506819.7 0 0 0 9743330.4 6808615.5 7122751.6 0 787.9882_41.5 - - - - - 787.9882 41.5 4 788.4344_56.1 20967302.8 19171004.6 11202485.3 14299995.1 21535489.5 25375997.6 23196782.1 21269173.6 20211975 9562509.3 17028487.7 23788342.7 19746992.3 31313601.8 22494750.7 17809794 22608215 21241496.9 24150808.7 24935510.9 19993402.7 16394247.2 25134418.5 0 26954261.2 12216126.7 12166751.5 18033927.1 24856700.7 18079109.4 17735462.4 33446038.4 11864219.5 18196081.4 39324889.6 0 23151714.4 22608535.4 31384181.6 25432206.1 19148887.6 23161889.2 26074018.4 24857951.7 28654723.4 14909348.5 29486649.8 24674195.6 10940446 13010443.8 17738402.7 22432428.3 0 13436221.8 29085654.2 0 22613783.5 18190826.1 25307696.4 29870253.4 22449322.4 21150666.8 28536460.3 23996100.6 23726228.1 0 14948080.6 18643134.3 28519895.8 20438923.3 23630912.3 15322538.5 26574530.8 20209102.7 10816292 11115426.1 18827476.5 31298151.3 22443030.5 30205686.7 23433589.9 27511942.7 26157697.3 21751835.2 23216885.1 28669162.9 28408918.9 21923892.4 20770272.7 17207111.5 27318391.9 20828503.7 10869987.9 24883934.5 29291890.7 26459378.5 15144967.5 0 10220607.4 8599043.6 14630670.4 13530978.9 9989214.1 13584683.6 23037856.7 22115950.3 19563294.5 11155776.5 24372427.7 32991143.6 19129390.1 18513763.5 25239257.7 28688223.1 25822874 14926401.1 23940419.6 0 22320448.8 22835526.3 19109404 29454990.9 16681928.8 0 20859761.1 21260194 37062889 22782780.9 15405297.4 27974755.5 23186054.9 27866123.8 31606249.4 23685443.7 19143869.2 21008727.1 27555306 0 20968923.5 10111698.8 28388836.8 21529783.3 26281704.1 12832914.2 25281430.1 22877819.8 20125404.6 30224585.4 13677088.2 12103762.6 23415072.4 8021276 24123683.3 19992496.5 15624729.1 22332703 25777333.9 19921376.1 19106649.5 23347461.1 15541197.7 20675764.6 5798386.7 27151878.3 32807374.3 30338271.2 27166794.9 24849695.6 21263370.7 21546167.8 21925950.8 23279886.8 23095590.3 24421835.2 5330702.8 12774809.4 0 30443377.2 21555128.5 24386508 28763131.8 27558034.9 15585256.3 26106338.7 19375340.9 27106943.2 28815012.8 20282749.9 20880561.6 20758200.8 19398131.5 19985142.7 25352116.5 19878845.6 29374412.4 27497513.7 17431397.3 0 0 15252945.9 21305059.1 0 28966097.2 22879888.5 18909284.5 32083469.7 22856572.9 9453794.7 14795630.3 0 0 18328672.6 30682247.8 26967227.1 28110348.7 27004124.8 29534930 19629641.5 19579555.7 23342284.4 19862428.3 28728763 23560148.5 13617862.7 27546533.7 23901848 0 18833519.8 19028640.3 23707635.2 23131109 10447348.5 27057882.8 14477523.8 0 11100563.4 24617345.1 23291679.8 11512953.8 18691349.7 29476427.4 29694243.9 20347198.5 12203530.5 12489869.5 14895920.8 22492199.7 788.4344_56.1 C15732;C16547;C16549 Chivosazole E;Endoxifen;4-Hydroxy-N-desmethyltamoxifen;alpha-Hydroxy-N-desmethyltamoxifen M+H-2H2O;2M+ACN+H;2M+ACN+H Multiple NA;InChIKey=MHJBZVSGOZTKRH-IZHYLOQSNA-N;InChIKey=GREXPZNIZPCGIV-IZHYLOQSNA-N 788.4344 56.1 4;4;4 788.4803_54.9 0 0 10813288.6 0 0 0 21098617.5 21518882.5 5695047.9 16597698.9 0 0 7405517 0 0 0 0 7642999.6 23496929.2 46730483.3 0 16056083.4 0 0 0 1040849.6 0 0 0 15853424.6 15001395.3 0 0 30922088.9 0 0 0 21405778 0 0 6135626.2 0 0 0 0 8933576.4 0 0 16073419.9 17368848.1 12851014 0 42699125.7 16625525.3 0 0 0 0 0 0 0 12300533 0 0 0 34507921.8 9968530.7 20110465.1 0 14083692.6 0 5934371.5 0 11409081.3 8431001.8 8548133.9 10895588.4 0 0 0 0 7787609.4 16100035.8 0 0 0 0 0 0 0 0 0 9406398.4 0 0 0 8960428.6 31353533.1 0 0 0 0 5050608.4 8751421.9 0 0 17347190.4 9353395.3 0 0 12137232.7 0 0 0 0 6467679.7 0 0 0 0 0 0 4797925.7 33266298.7 0 0 0 0 6683101.4 0 1945181.5 0 0 24310013.8 31501228.4 0 0 0 21996754.8 7921193.2 0 23322801.4 0 15078927.5 0 11355456.6 32325673.7 0 0 9609273.9 7465509.8 0 0 0 42262829.5 19793681.1 0 0 0 0 16549283.8 19198583.7 22390041.4 20954121.7 0 0 0 0 0 19159672.6 30699022.5 0 18883873.3 0 0 8461026.5 15369264.4 0 0 0 0 36659539.3 8655503.9 0 5027397.5 0 0 0 5378573.8 0 0 18333471.7 0 0 0 0 16357868.2 44056339.4 10765790.1 0 0 34459078.5 0 21482786.5 9785821.5 0 8866041.6 24239228.9 9645227.6 38643555.7 37468980.3 10994239.6 0 0 0 0 0 10029937.9 0 0 9566386.5 0 0 14885714.1 0 0 0 8655105.3 0 0 29344621.8 7998225.9 0 10038520 0 12279455.5 17770235.9 0 8296601.7 11609728.4 0 0 0 5207692.5 5592166.2 0 18193751.1 788.4803_54.9 C20096 Pseudoargiopinin I M+2Na-H Unique NA 788.4803 54.9 4 788.5189_33.1 4316186.9 10908563.2 14399781.7 9299109.6 0 1033157.9 0 1428337.1 406844 0 0 0 0 0 0 0 655241.3 0 0 1627862.1 0 1942525.9 921558.8 37387327.2 491482.3 7619804.9 10221905.9 0 1012729.7 0 966754.5 2682706.9 0 0 0 0 20487308.7 0 0 0 0 0 2834886.8 0 0 3377804.9 12720487.7 0 7620876.6 7712752.9 38388311 17770601.3 9148711.5 12474954.9 0 0 0 0 0 0 0 0 0 0 0 0 1180709.6 0 1366085.5 0 0 3769790 0 0 14795352.1 0 4486039.8 0 0 0 425223 1538393.8 0 3443764.6 0 1004496.1 0 0 0 2616447.2 0 823725.4 2592704.1 0 5094438.2 0 822346.9 11186446.2 9582630.2 37884542 23501413.9 15320526.1 18588469.3 0 4541643.6 0 1978682 0 2286852.6 4279050 0 0 0 1183437.9 0 213651.1 0 0 0 0 0 0 0 13053502.8 0 2182714.5 0 1040901.1 0 1250029.5 0 0 0 0 0 0 2583005.8 0 0 2692665.1 0 265172.9 0 0 0 0 0 0 20570952.8 12087980.3 7853069 3364567.6 0 0 0 3008171.2 0 0 0 1482799.8 0 0 16676641.2 0 0 0 0 1560429.8 0 0 0 0 0 6261908.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 89821.5 0 0 9270541.2 7770601.5 39368428.7 12875066 10733806.6 11781125.2 3103871 2420723.9 0 0 0 2229533.4 0 0 0 2828257.9 2780261.1 0 0 2899089.1 0 0 0 0 3037703.9 0 0 4258963.9 0 0 40217341 0 0 0 0 3688575.1 3037381.3 2865506.1 0 2657996.9 0 0 0 0 0 2795113.5 0 4311356.2 6346345 40992570.8 8955686.8 788.5189_33.1 C11689;C15370 Curacin A;Androsta-516-dieno1716-bquinolin-3beta-ol;1617-(32-Quinolino)androst-5-en-3beta-ol 2M+ACN+H;2M+ACN+H Multiple NA;NA 788.5189 33.1 4;4 788.6073_37.1 162285015 189874166.2 180002111.1 185813765.2 206531983.6 199562345.5 237630442.3 200113017.4 196667001.6 165701974.5 172436859.2 136460433.3 164897225.8 204971689.3 158652716.1 176859672 212914817.9 174071714.3 143006669.6 183352198.1 198577875.2 226681783 256739889.5 176721080.3 245512291.9 189282706.4 186967648.8 145139500.8 224554934.4 172222220 187250707.4 243669206 252915374 178532477 210084181.7 248667366.7 182993833.5 217539604.4 187429263.7 193932168.8 191314020.5 173707652.1 175320423.7 212472832.5 149965281.6 217145846.7 186146429.9 238277516.4 164129372.8 187830443.8 203757384.8 208461388.1 152166544.8 154267618.4 185111010.6 188690705.1 149977397.1 126882984.9 209974572 178857206.9 212226298.9 194115788.6 192818417.3 189383875.3 199516774.1 217318135.1 240948380 178831623 198448520.6 197494744.2 235774867.7 224358668.8 157278146.2 184461959 166775913.3 172095135.2 253656068 166188325.7 187481522.8 215181376.9 224111995.2 216298286.5 205590931.8 171915451.7 187124367.5 178119399.2 200585940.6 139543895.8 207334852.9 214132531.3 254680366.1 218548707.7 194447328.4 227322696.7 191433642.4 234004544.4 200566378.2 170400841.4 173380781.2 168752422 192797271.6 177293830.5 177032848.8 150572183.3 191346081.3 180451279.6 185293923.5 178715823.9 222936015.5 185816438.1 205845794.5 243974277.1 189835697.9 171061994.9 182289251.9 162310727.1 146699086.7 194978581.4 200947630.7 226155386.2 256274207.2 181108214.4 218367092.5 192305243 178043437.3 207757609.1 123138504.8 227559035.7 197674046.3 175343862.6 224095670.3 185876238 193307317.2 216157879.4 213002724.2 198962682.1 188481619 103456847.2 216730923 209825767.4 170244214.8 167185105.2 261484858.3 192674085.5 197181323.2 237919781.6 215094954.2 211477415.7 205032177.5 204444087.5 176310416.3 197301170.6 234950522 137732539.3 203680381.6 179346010.1 191380423.7 171637149.7 144782693.8 188024682.8 187655733.8 188898156.9 234028392 176274608.1 143163854.7 237739214.8 222012066.4 167287442.1 236438804.5 205457298.7 219639905.5 176084593.4 162964088 195234497.7 211710633.4 141142771.6 189924963.3 183766569.6 158359498.6 189394686.2 218911804.3 177485927.4 146671690.6 166399096 234684094.6 171549595.1 170545974.8 193712723.8 143176936.4 201122478 196216421.6 194117564.8 250411701.8 214968645.9 165853593.9 211582610.3 233535944.6 158303246.3 212845031.3 174314640.6 190222538.3 182538775 174461367.2 200880422.1 180288367.5 160363240.9 206612376.2 211605407.8 176939711.7 171984450.7 236270985.3 247855035 196869556.3 252198284.5 239305950.4 167292347.5 196964939.2 141689000.5 161215010 187720660.4 203058830.3 192206873.4 181408107.4 162789666.4 184103420.9 212216704.9 210983409.3 242033532.1 156605125.1 198351477.9 145667840.8 212324114.9 172431873.2 171892667 160874293.8 180484227.2 166733663.5 218110456.6 206680725.2 248540453.3 205860947.9 279055537.7 189954503.6 199116850 188497805.1 187125365.4 200910243.9 788.6073_37.1 C18959 Chlorbicyclen 2M+H Unique NA 788.6073 37.1 4 789.261_106.4 0 0 0 0 196578.1 0 0 0 0 0 0 0 149603.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 888000.3 0 0 0 0 0 0 0 0 108164.9 0 0 170751.8 205131.9 261021.7 171299.5 301974.5 0 0 0 0 0 0 0 142419.2 90835.9 165043.6 475697.2 161007.5 269956.7 219756.1 492689.9 262188 281643.6 184950 221890.5 254229.1 615804.4 401589.5 85275.5 103519.5 415728.8 184591.9 0 0 370956.2 154780.1 0 391861.5 0 616943.5 106234.2 221459.5 313416 0 55914.2 113608.9 178816.8 0 0 0 0 0 193561.6 0 169749.3 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 40858.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236498.8 0 0 0 0 190616.5 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 155825.3 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 0 789.261_106.4 C08994;C09172;C09324;C09462;C09619;C10609;C11029;C13799 Aloesin;Podolactone B;()-Adlumine;(-)-alpha-Hydrastine;Rhoeadine;Phyllospadine;Fluazifop butyl;()-Hydrastine;()-beta-Hydrastine 2M+H;2M+H;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na Multiple NA;NA;NA;NA;NA;NA;NA;NA 789.261 106.4 4;4;4;4;4;4;4;4 789.4665_57 3074483.2 7303016.4 4761487.1 4828751.7 3226918.6 3810036.8 2745120.4 2318362.5 3324690.6 3175818.1 3549395.5 3630144.1 3144358.8 2876662.9 3197137.5 3493008.5 3012132.2 3888184.4 3500902.6 3247656.4 3334118.8 3196575.4 3871994.5 3943308.1 3610970.1 7159667.7 5613806.6 4886728 3628830.4 3680664.3 3450984.2 3754041.1 3603170.6 3021700 4288158.8 2908880.3 3342400.4 3104712.5 3078200.8 2746642.3 3534264.2 3817828.4 3269048.1 2981211 2752632.2 3478267.7 2448018.6 3190889.2 4253479.6 4300686.1 7701060 5249750.2 4499918.5 5453020.4 3476283.6 3485682.6 2701572.9 3574834.7 3228340.8 3208293 4000918.8 3560322.6 3919427.7 3521207 3815899.4 3865728.6 3573201.9 3710839.4 3859724.2 3947001.6 2922073.3 3619440.2 2982995.1 5566907.5 4546841.2 5224048.1 3138442.6 3294972.6 2645392.9 3446491.4 3452931.3 3263202.1 5063544.8 2922035.2 2662387.9 2845268.9 2047517.1 2982602 3302918.8 3324811.2 3375408.1 3373843.7 4154423.6 3203342.4 3283550.2 3251649.5 3712242.4 3527453.3 3817178.3 9468794.7 3780435.2 3666177.6 4587130.9 3794975.8 3792806.7 2797639.8 4338246.4 3830083.5 3909946.3 3761612.9 3687584.8 3428443.5 2496343.1 3276241.7 3754097.1 2305180.8 3496883.1 3037575.4 3430370.6 2849258.8 2661099 2635885.8 3369522 3768482.9 3342714.3 3155010.9 8608830.5 2973652 3077296.4 3175116.4 2864856 4155472.3 4075394.9 3326421.3 3696906.2 3120975.6 3465444 0 3112989.6 2858745.6 3182491.5 1935878.1 3286210.9 2893188.9 3664554.7 3546363.4 6031030.5 5985215.6 6032113.1 5952241 4725164.4 3984304.5 3316154 3336878 0 3344725.9 3551224.7 2888317.2 3331086.3 3732375.3 3795654.2 3078899 3631091 3195607.2 3074581.4 4377227.7 3494575 3238457.3 2992098.1 3238011.9 3014068.7 3283893.8 2905574.6 5921298.2 5907676.8 3021242.9 2836409.6 2737056.9 3073468.7 3393952.9 2943012.4 3404855.5 3475701.8 3267437.5 3578556.9 2937350.7 2675720.2 3488647.4 2627438.6 3212074.6 3297852.2 3088134.7 2518523.7 3204440.1 3171710.1 2685549.9 6478385.7 7634444 5885949.1 6833941.2 2328828 6121101.4 3632802.5 3552348.9 3080856.9 2826889.5 4295437.5 3284851.3 3786562.1 2388994 3175527 4940585.2 4501127.8 3136383.5 3800287.7 2983004.5 3178392.8 2521859.2 3215840.4 2365223.4 3387935.2 5484867.1 5113232.1 5504538.3 3084820.5 3138253.5 3257864.1 2723480.5 2537256.5 3662892.9 3586955 4641359.4 2721067.4 3052499.3 0 3190594.4 2720780.5 2742058.7 2727428.4 3403980.9 3202746.4 3728222.3 3583410.7 3957577.3 3905378.4 5926605.7 2584877.2 789.4665_57 C01687;C06634;C14058 Tylosin B;Desmycosin;Erythromycin E;Leucomycin A5 M+NH4;M+ACN+H;M+NH4 Multiple NA;NA;NA 789.4665 57 4;4;4 789.6168_37.5 61460852 53915773.3 60469380.5 62999238.3 62180931.8 52630629.3 60463663.1 98684442.8 51601180.8 51605517.8 53914748.9 34620623.8 59751032.3 62733579.7 70700860.4 48499848.6 58169958.7 61680231.8 41298936.8 49583882.9 54211779.3 60919260.4 64669407.6 51376474.6 73093077 64586252.4 62043881.2 41022818.7 60129731.1 59977980.7 51203419 105886279.9 65745254.8 46882778.1 52336320.3 68904893.8 53983367.5 68421747.1 56070167 65852965.8 54403527.7 45414377.1 82824146.9 58124855.3 53847185.2 58953148.7 51721898.1 70961748.7 59360660.2 59942089.1 60049199.4 63701805.3 50823782.9 52549918.9 56113479.1 55371063.7 44151604.4 33594988 54500111.5 58137953.1 70156328.5 58265687.8 53718904.3 59093854.6 65165720.4 52112785.1 71424949.9 49232191.5 52746542.5 42992792.7 71386414.4 87665020.1 44714217.3 57766115 58915254.3 60176802.6 83095791.4 41441040.3 84112621.9 59783285.3 59312480.9 59733309.3 41057456.4 66116924.7 51497982.9 63101478.4 59173637 40974828.9 62187873.7 50684492.5 68978818 55221329.6 61380677.4 68391359.7 65231367.4 91365093.3 60228067 59889327.7 59448945 54713244.6 61136334 58518960 57846360.1 44014870.2 58235278.8 52379715.8 47321118.7 61947585.7 61585825.6 49826800.8 64675478 79692117.2 62116006.5 45821079.5 48800181.7 49904787.6 41903777.4 56521190.6 67989100.3 65827131.8 89909799.3 51024884.7 65203666.2 66821863.4 48751373.7 76092198.7 27676271.8 66241225.3 52441064.1 50564683.5 68379755.3 52068523.4 48171741.5 68084683.6 65554250.9 58355343.7 51743289.6 34536455.2 62004110.9 55505458 48944520.4 51807702.9 90644226.2 53645899.3 56704468.6 80445500.2 68900157.1 70978867.6 60984416.1 59004895 58086956.5 69375045.5 63152415.5 40959311.1 45434121.6 51523903.5 60026862.2 54296064 52306563.7 70484829.6 63578776.1 49895944.9 79281595.1 48272398.6 39709109.4 53845852.7 53110302.8 50074688.8 82192449.1 62629927.6 63037750.9 46850328.1 52475584.3 63457562.5 79785703.6 41853177.2 70249708.7 62170196.5 46986792.2 57778903.5 69297000.2 55033539.1 42819343.8 49377468.3 67180421.6 46338742.7 48683728.7 54959323.2 41214586.5 68162117.8 51191314.2 52954227.3 91749099.4 72764608.4 44991254.3 67691290.2 70870432.5 47484853 67376707.8 53954171.7 60803437.5 58653865.9 52071386.3 59851745 50410813.7 48493222.2 54743615 58654660.1 46190495.1 49394805.7 66508912 68148356.4 58573614.8 91165679.4 80156934.5 42789220.3 53353098.2 36973436.6 52389422.6 54379942.1 54511186.7 54516730.5 59117617.8 55618368.7 58751134.5 69515348.4 56798260.6 75401197 48643630.4 64832699.5 39905723.3 71570231.6 54289361.1 55561296.2 44745473.3 46373692 50401903.6 77093400.1 60246807.6 70701944.4 67737841.5 98062924.3 50670195.7 68604095.9 69896268.2 57068402.5 72161949.8 789.6168_37.5 C16258 Petromyzonol;5alpha-Cholan-3alpha7alpha12alpha24-tetrol 2M+H Unique NA 789.6168 37.5 4 789.9871_41.1 4603754.5 0 3352048 3401227.7 6793420 15243657.4 9767863.8 8442599.1 10731860.8 14142003.5 13245339.2 10568838.9 10207500.1 7753317.4 6711088.3 1820861.9 3813433.8 7085775 19305669.2 7408611.9 6661620.3 14251547.9 7280629.2 4576505.4 12079972.1 5784961.4 0 20056901.2 13080123.2 5164535.6 5053614.9 4289441.3 12734972.9 9140102 12003536.5 10287718.2 9089253.7 14995018.4 7818468.4 12919471.2 12343595.7 10052850.3 6219909.9 2651142.6 8650761.6 13880766.1 2951057.3 3581137.5 0 0 0 0 4243683.3 5249808.9 20331800.3 8899145.3 15428764.5 16336533.3 8296631.1 11908378.5 12036969 14702522.1 6123590.6 21002662.8 12553183.4 5696868.2 6792637.5 6966364.1 9922286.7 8196025.3 16591765.9 8857193.6 12226212.7 4120471.6 4455685 0 8669093.8 16884251.5 4140777.7 10327926.2 7856345.9 8284537.5 6950268.6 4626575.5 7502929.6 5698664.2 5271418.5 5907285.9 8521456.6 4852351.7 7576986.7 7400047.2 8339996.9 2043949.7 5521446.6 5356516.4 7628891.1 0 0 0 0 4920448.6 0 9866548.4 13925530.4 12592811.4 9378233 5472250.4 4729673.6 7257311.3 12093072.8 24750382.3 13271508.7 11209803.6 7511489.1 6211325.7 12040877 7458826.3 7703537.1 6178584.1 4391892 12768361.7 7437399.4 0 9620009.4 3757306.2 15421429.2 7378414.9 7626356.8 8708600.2 6995093.2 7839687.6 9933769 18531499.4 8369123.6 15774656.6 7566030.8 0 7188803.4 4911467.2 6720303.5 4830767.2 5357665.9 7139050.5 3473298.9 4114994 4568740.7 18555252.8 0 0 2889514.6 0 8793173.7 8252655.9 7539864.7 9597293.5 6113427.8 9546469.6 8390712.3 5612628.5 8680345.6 7336827.9 5173629.5 13754627.7 10043994 8486868.5 7745159.7 6698330.5 16595979.1 4445853.8 7309308.6 19434502.8 13354688.2 0 0 3751651.5 6758980.4 10297043.9 8038829.6 8638767.5 17424188.4 14892240.4 9103834.3 4233626.4 5697304.8 16864172.9 9993541.7 24304840.6 6951420.1 9667909.8 6954293.6 14459109.7 8551570.5 7519583 9924144.7 5740962.8 0 2345499.9 0 17778667.3 0 8619892.7 9465293.1 7779613.6 14357270.6 9555871.1 7159046.2 8349228.9 17186841.6 7128843.2 8196792.7 7309209.4 17141032 6591232.2 5969303.5 6845261 15389061.7 8198757.3 7771965.8 18279778.5 4870465.3 9627839 0 14622378 10947743.5 11828931.2 5303938.4 6139488.4 6320058.4 6069462.9 8174019.4 5772145.5 6382212.7 6675714.2 0 6517195.4 24415211.4 7034636 7481734.9 3838049.1 12876995.8 4415422 3760740.1 0 0 0 9103215.8 789.9871_41.1 - - - - - 789.9871 41.1 4 790.4293_56.1 7773853.7 6480441.1 0 0 0 0 0 0 0 0 0 0 7388744.5 0 7786242.7 7798913 7479504.8 0 0 0 0 0 0 0 0 7129645.5 7116518.2 0 0 8285905.7 0 0 0 0 0 0 0 0 8065676.7 0 0 0 0 7574342 58793251 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4675528.5 0 41540838 0 0 0 4208093.9 0 0 0 0 0 4001350.1 4772090.1 0 0 0 0 0 30352810.3 4935567.2 0 0 0 0 0 4359963.3 0 0 0 0 0 0 0 0 14187651.6 0 0 0 0 6322165.9 28446664.4 0 5700584.2 0 0 0 0 0 0 0 0 0 0 0 0 0 4800125.4 34819588 0 0 37148928.2 4594009.6 0 0 0 0 0 4978303.4 0 0 0 5300369.4 0 0 0 0 4984233 0 0 0 0 0 0 0 4501320.1 0 8147188.1 0 0 0 0 6844278.3 5170160.5 4139683.4 0 24776324.8 0 0 0 0 54672649.8 8469078 4778740.2 0 0 0 0 0 6369926.5 0 0 0 5670346.9 0 6043827.7 0 5937826.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5995382.4 0 19718711 0 0 0 0 0 0 4770197.4 0 0 0 0 25503207.3 37113889.8 0 0 0 0 0 0 5120144.6 4289246.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5095197.4 5275023.5 4743790.9 0 0 0 12244483.4 0 0 790.4293_56.1 - - - - - 790.4293 56.1 4 790.4707_55.9 3747786.6 2507194.1 0 0 5888891.7 3757405.1 0 3573446.7 0 7071414.2 0 6225652 3483515.9 7575285.5 3822471.5 3566856.5 3521240.1 0 6842938.8 21183138.7 31363294.7 7112815.9 6996148.6 0 32125134.8 3042551.1 2927619.6 0 0 6477592.7 3706065.7 7938607.5 0 3496414.6 38945576.8 6429039.6 3650417 19001947.6 3409284.7 0 0 6576128.6 6217430.8 5097725.1 0 28667494.8 0 3182230.8 0 0 5045326.1 0 0 0 50424971.5 9024707.7 0 0 0 8571808.8 0 0 7468028.2 3486001.9 0 0 3825183.2 0 4419068.7 4121673.5 3282180.8 0 3007476.9 7575341.9 7048784.5 2669362.7 3547848.5 8174284.8 0 8597610.5 0 0 11777759.5 3368387.3 9104178.1 6445755.8 3625825.3 8758872.7 19381566.9 3216876.3 8393856.5 0 0 4306812.1 0 0 20321629.4 4315598.6 0 5261731.2 5568454.5 0 0 4219977.9 0 34581428.1 4419937.6 0 4370375.4 8192365.9 4832048.2 7271758.3 9533935.3 0 0 0 33553427.2 0 4406766.9 22361813.1 4288111.1 0 0 0 4088144.7 3873362.1 0 3846181.8 3754972.9 0 3790376.3 3799384.3 0 36244109.7 0 3830479.1 0 0 0 7864704.8 6772064.6 7485535.5 0 3582429.4 8291946.4 4730535.8 6548413.7 0 3076384.6 0 3396887.5 2668663.8 0 0 0 3464149.2 9802299.8 6533450.9 5658072.2 0 5528482 0 0 0 0 6970497.9 3485863.9 0 0 27425897.6 13697866.4 0 26116414.1 0 1388328 0 3456020.8 28814146.4 3195460.3 0 3519247.8 0 2569853.8 6537672.7 0 5485933.2 10215291.9 0 0 4746893.5 2802406.9 7851652.4 5510909.5 0 37753603.2 3056509.1 2580967.1 0 0 0 0 4778701.6 2264102.2 0 2740310.2 2677080.5 10140624.7 0 0 2311998 0 0 0 0 14978401.2 0 0 2801235.9 2165171.5 8195521.9 0 11613094.5 1075697.9 24208299.5 2570019.2 18171838.5 0 0 28749849.3 2803297.9 2751113.4 0 22041550.8 9421900.2 25223071.9 7958146.6 0 2662755.7 6807647.7 2538905.5 2654359.1 0 13725019.3 411404 0 0 0 790.4707_55.9 C08943 Flaccidin B M+ACN+H Unique NA 790.4707 55.9 4 790.4857_50.6 18077599.9 9459174.5 18308560.2 20982404 25162168.4 50392028.2 38278964.6 23965875.5 43753907 40209485.8 35594573.9 31026918.2 28640199.9 21818142.2 37214486.6 24753555.7 21761754.9 40037642.1 36615128.3 39200143 43485103.7 26006813.8 26523404.7 33658385.8 33853618.8 15992817.8 9567701 37020771.5 0 24147540 29080641.6 27509911.6 38281914.4 25481989.3 38990623.9 21832148 20153575.6 36697781.1 26957390.4 42831162.2 68049775.9 26234906.1 27945029.3 15711719.5 31299370.1 35276978.2 24544014.1 22679222.2 18297492.3 17439837 14006685.4 16512776.2 21707495.1 26603017.4 51069171.2 30317554.3 42219737.1 43174636.2 31547452.5 33906907.1 45271530.3 46934405.1 21160635.8 42217786 65740837.5 31445942.4 28275402.3 34687222.9 28380701.5 25769685.9 30455612.8 36017786.6 25514783.8 21800947.7 17031602.5 12360527.9 24790169.2 45367646.9 29154318.5 30456417.5 31971189.9 34609127.1 47954951.7 27538251.5 25042245.9 21811537.2 18921540.5 23230342.4 33008476.1 17153532.9 32478132.1 33242554.1 26232078.2 15973702.5 25383058 24311690.6 21908356.8 11452077 17567226.8 13481509.6 12020653.1 23682291.5 20349122.7 40356511.2 21943944.2 40906370.6 23741787.8 31972634 18807505.3 16643167.1 31925145 35194453.9 30197312.5 36741334 31313435.6 27442652.5 55572270.3 39464264.7 26846498.2 31519221.4 25347067.4 34553192.2 39546504.4 22091521.7 35756159.6 16164951 0 33750722.5 25678573.4 28749192.5 31707134.8 21313922.7 56772882.1 53271979.6 61401108.6 19823749.5 32234911.8 17308157.6 30719649.4 24773736.5 26085778.5 22181398.9 23956720.1 25005198 23611270.4 25423890.8 12723904.4 27525910.1 15952961.1 15356495.1 11345279.7 8573221.1 44775149.9 28026543.9 28973771.5 20551928.4 23265236.7 20130251.3 22347879.6 27680782.3 19009238.1 26143432.4 25358022 45309519.5 37644860.3 18941025.5 20463763.4 28023169.6 52616793.8 24229116.3 33521101.5 54490096.9 27117249.9 22535617.4 10972016.8 29900624.7 33625352.5 27913637.6 29246400.3 25713181.7 41189814.1 38638752.3 30707524.4 31599643.1 30412352.4 47269389.6 53346561.9 41209098.2 30935331.5 25045812.5 49183141.8 34278820.6 32796248.8 35321611.7 30893463 31918220.9 24691600.7 18228388 12950424.2 16452325.1 17159216.1 14780023.1 27024749.6 57289159.4 26901830.7 37106481.2 22150887.8 31506041.7 40531690.4 27661621.5 32554897.7 34300739.1 46812012.4 28185322.5 31996746.2 30501775.2 0 40337664.9 22106370.7 35008550 26954973.2 25724850.4 12898570.5 20781447.5 29382246.7 33109003.6 34700263.9 28885570.4 23195281.5 21804447.9 31502992 32302428.8 22858227.5 21647636.4 0 27408786 52320799.8 24255699.4 22689853.1 33468075.8 30298009.1 26045398.6 36625932.3 10082034.7 16859824.9 15750158.2 65365158.5 790.4857_50.6 - - - - - 790.4857 50.6 4 790.5412_31.7 0 17715776.2 12582709.7 0 0 12838191.5 0 0 0 8845395.8 201216363.4 0 11862038.1 11087181.6 18176603.9 0 14397514.2 0 37910694.1 13040707 0 9187872.1 0 33904318.9 10893461.6 0 28315339.3 47864475.2 0 180502962 14406638.7 15895121.9 61293857.1 0 0 42673618.6 29685701.7 0 8068863.6 11578235.4 0 9060642 21598017.1 0 0 0 11795989 9978089.5 15744719.3 9203240.8 21951875 35414455 37534803 42514623 0 12646715.1 0 0 7613422 0 0 89911792.4 0 8236365.5 0 0 0 0 0 32955283 98328469.9 24716476.1 5667290 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0 0 8613235.1 18166471.6 0 790.5412_31.7 C06838 Azithromycin M+ACN+H Unique InChIKey=MQTOSJVFKKJCRP-HHZDEWPHSA-N 790.5412 31.7 4 790.569_37.5 0 3032683 0 0 0 0 0 0 0 1878978.1 19784390.7 0 3968833.9 3347850.8 0 4016271.8 0 0 12808938.5 4960175.3 0 2637669.5 0 6297617.7 2875128.5 0 0 0 0 23327083.1 0 1789233.9 0 0 0 0 18578504.9 0 0 2275231.4 0 2254571.2 2982436.7 0 0 0 5419109.6 2178626.5 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 1456687.3 0 0 0 0 0 0 0 0 7715363.1 0 0 0 0 3745792.9 8723691.2 1645716 0 0 0 0 0 2194920.4 2941741.6 4677192.5 6551037.1 0 0 0 0 0 0 0 0 0 0 4436025.8 0 0 0 1272090.7 0 4448359.4 0 0 0 0 0 0 0 0 0 1913945.4 0 0 0 1040343.7 0 0 0 0 0 0 0 8868650.6 0 0 0 0 0 0 7614108.1 0 0 0 0 0 0 0 0 4543155.2 0 3091897.2 5318896 0 22690940 0 0 1421463.8 0 0 2349335.9 12949993.8 0 1105767.5 0 0 0 0 0 1284952.9 0 0 0 0 3625541.8 0 0 0 0 0 0 0 0 4120436.3 0 0 0 0 3890178 2490125.5 0 0 0 0 0 0 0 0 2039627.1 0 4679977.4 0 0 0 0 0 0 0 13566466.3 0 0 0 0 0 4317501.7 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3268856.6 8044898.7 5581549.5 9808042 10400143.3 6313849.9 8056684.1 10651909.3 8263397.6 7425736 4079367.2 5414527.5 5527951.1 6085146.7 5157540.2 7777427.3 5008165.8 4481718.3 9553271.6 6058861.7 2508716 5235611.2 5615047.9 5348240.3 0 0 9238049.9 0 5371678 5744853.1 8166851.6 11247368.3 12441647.8 8089052.1 8496540.4 5372526.5 6619760.2 9021202.4 15826397.3 11040660.3 10735165.4 6469819 4894767.5 9385405.1 7321778.5 8532352.9 5179246.6 5331575.1 9373976.3 6859028.7 5439344.1 8485158.1 4790010.6 15913214.2 7773332.2 5216346.5 7047898.1 9148511.5 7260311.1 10404842.1 18483641.8 9766017.2 5070141.4 7564342.2 0 6104635.8 5466458.2 5838885.9 5090953.2 6996503.5 7487824.3 4117962.6 5758492.7 6499643.5 6334884.7 17787767.1 0 0 0 6884728.7 6077186 7561606.2 8967060.2 5249342.1 7598295.4 5078523.9 5417430 7078183.8 3739653.9 5888877.4 11109314.8 11253848.5 13641697.5 8358432.7 5151951.8 10160000.8 4405268.7 7282103.6 16494413.1 10614733.6 4504598 5035326.2 3746962.3 6472417.2 9854280.7 7474036.3 7555517.2 13741281.5 12125200.8 7543394.3 3812953.6 9523693.8 12393668.7 10399233.9 16526732 7288760.7 6694049.6 5202939.2 9697845.9 7395641.9 7092065.4 8363737.7 4034019.6 11570761.5 5959365 0 0 4572149.4 2189008.4 9569206.9 4820593.5 11899814.8 13136021.2 7065560.8 10372579.2 11914157.9 9992372 7828219.5 6491795 11609745.6 5921631.1 6949880.7 4668158.7 12620878.5 7664144.1 6199112.4 12835095.4 5075077.8 9683340.9 3543045 5368919.1 7463030.4 10091578.4 6670064.2 8221249.4 6759562.6 9215522.2 5736803.5 6411088.8 5362480 7749120.1 0 4217057.2 16157784.5 8360928.7 7714000.6 6730193.2 14415050.7 3263633.7 3933054.1 0 0 0 12410729.5 792.0018_40.8 - - - - - 792.0018 40.8 4 792.3708_66.7 3703277.7 13884609.5 3167019.4 0 1764282.8 2769019.8 9600192 4572415 2361611.9 2756183.9 1649837.2 1217239.9 10345529 2843336.4 3236167.2 3227967 3830918.7 2921829.3 1636648.3 4520058.7 3024508.3 3777318.7 2284522.1 2315122.8 3210872.9 3890048.9 2959873 12204732.3 4686399.1 1782754.8 4094872.6 9665828.9 3155843.4 3350789.6 2673765.9 2587594.3 4410276.7 2914621.7 3418809.2 16308955.4 1725401.3 1704203.2 3409134.3 3043556.6 6593411.1 2709276.5 3951415.3 3048500.9 6218434.1 15192555.6 4262558.6 8386826.2 5285002.6 10712405.4 3057104.7 9916170.9 2864133.7 4757191.8 1686511.2 3635566.4 3479119.3 1643101 2831428.8 2477722.9 5809945.2 2306049.6 3331552.7 2478401 2254184.2 2762805.6 2295923.6 2809938 2639665.3 2773079.9 6423716 22659559.3 5676002.5 2821161 13946536.8 2523158.2 6754547.8 7468432.8 5299494.2 2109167.3 2051890.1 3666371.2 2558439.9 1668988.1 4227942 1898024.9 2279567 3859457 3087772.3 1776087.8 2683377.1 3301453.5 3261505.9 2854378.7 6476550.2 8210921.9 3748234.9 7489749 6182400 18591784 11779890.5 3179215.4 8559893.5 3607171.5 3585148.5 3499593.1 3166874.2 3435794.1 3625377.9 3354095.1 3126486.1 2963593 3149045.1 3056708.8 3198186.7 3336157.5 3401851.4 3683811.4 3362748.7 3330244.8 3225371.3 3545493.6 3257203.3 3305637.2 2826087.5 9578782.4 2965429.3 9022581.5 3508495.1 3630820.4 3081358.7 2998849.3 3068344.6 0 3559466.4 3460718.8 3641564.3 3025911.9 3500911 3292315.9 3836390 3574114.3 3082310.8 8663554.7 23931911.9 7341441.5 2266693.8 2182945.6 4121695.7 2119074.2 1604459.3 2624582.4 3835037 3434149.3 4507424.9 3592095.7 3073880.6 4006105.7 3074698.5 3895516.9 3890032.5 3145429.9 11706110.8 4939994.9 3857040.2 3202839.1 2808829.9 4018051.1 2357633.5 11420543.1 3454787.1 2885421.4 4195146.3 7716812.9 3050679.4 3472914.4 4668684.9 2066331.6 4162550.6 2704300.3 3915114.8 4223697.8 20763663.1 3785436.9 1748153 3726134.4 3644821.2 4520867.4 4949450.7 5573366.7 5497396.9 2532812.2 3205168.6 0 5355646.9 3350021.9 0 2138083.8 2552296 11461201 2214288.7 2661940.2 3956450.2 11844716.8 6261666.5 2505636.6 3095415.6 5193597.9 2053766.1 3341012.9 3019846.4 4175317.8 2312555.3 8375679.6 2292406 2705668.5 3165404.5 4855125.7 5277771.3 6960995.4 4715584.1 5161557.8 4161961.8 2827697.6 2150580.4 2700638.7 2769121.1 3011781.5 2463777.7 8825690.8 0 2854375.2 2231543.7 4102432.6 2238631.6 2582694.3 2498297.2 6765988.8 2515068.4 6399215.6 10682300.8 23690054.2 1425240.1 792.3708_66.7 - - - - - 792.3708 66.7 4 792.4245_61.6 0 2694972.1 9223805.8 0 0 14214607.6 9013303.1 8562997.8 13610310.6 9360690.2 9920166.2 10648250.4 0 0 8039428.2 4540608.1 12555663 20608900.1 0 0 0 15111641.9 13125694.6 6464612.4 0 11637873.3 11382996.3 0 15750613.8 1955375.2 8205623.1 0 21869906.5 0 7107463.5 0 21206072.4 0 9249705.8 0 0 0 8282850.5 0 0 2813343.8 0 12717565.5 0 0 0 0 0 0 0 10589021.2 12165243.6 17342763.1 2882912.4 15174729.7 14418158.6 0 9477899.5 17735873.9 0 0 0 5649896.3 0 15241793.9 18014504.9 8936874.9 0 6993910.9 0 0 0 10629826.3 0 0 0 888587.8 0 0 0 0 0 9184088.1 7562620.4 0 0 5795750.7 0 13303421.4 0 10373179.8 5144509.9 19485305.4 0 0 9540648.6 18232592.1 22586026.6 11395486.1 7548439.8 0 14663440 0 4697251.2 0 5052492.1 0 0 0 0 9146615.3 0 0 0 0 0 6819473.3 0 0 0 0 9512683.7 11812217.5 0 14267017.4 0 8213809.9 0 0 2478189.2 0 3893963.8 0 0 4107013.6 0 0 0 0 8023394.2 7883823 0 0 0 0 0 0 12472729.5 0 0 0 0 0 0 0 0 0 0 0 9235121.5 4357796.1 0 12608580 0 0 0 0 0 0 0 0 0 0 5258887.5 0 0 0 0 12434572.7 10480215.9 22420275.7 0 0 3682973.3 0 0 12180551.2 8014593.6 12716545.5 12948660.7 9753285.5 1500459.8 0 17743707.1 10952555.3 0 0 8027454.1 0 0 0 11514101.4 12070240.7 0 0 0 0 3100834.7 0 0 0 7554557 0 0 0 0 0 5508365.7 0 0 0 0 0 0 0 0 18105264.6 0 0 0 0 6830660 0 0 0 0 8630140.7 17545260.1 0 14917858.6 0 0 792.4245_61.6 C11966;C11981 Avermectin A1b monosaccharide;Avermectin B1a monosaccharide M+ACN+Na;M+ACN+Na Multiple NA;NA 792.4245 61.6 4;4 792.4722_55.8 14808723.3 9591138.2 11397058.5 15632843.9 19285151.9 25535180.4 17384581.1 20739659.9 17921158 19953555.2 20797221.9 17863971.1 16300304.7 40276773.4 19708921.4 17021501.7 18024074.4 15015088.6 0 20979175 17763008.4 19577811.5 26929079.9 17235483.6 21579693 12668885.1 12631793.8 21126131.5 21525908.5 25185807.5 18458689.8 27147029 22895959.1 18545733.1 22984881.8 31976122.4 22129959 23503137.1 19443653.5 19472094 13028541.4 18217758.5 28263742.5 20332157.3 21364781 21906780.8 19453039.9 15499969.2 16289094.5 12482704.7 13237245.2 15925991.5 19017938.3 17253702.1 24624421.5 17997350.2 15340111.6 29574320.3 21896772 22713191.4 17801230.4 23656560.6 22402523.7 0 22259087.7 23343500.9 22354919.7 13072413.6 27639131.2 25767873.2 19206668.1 19460968.2 18914956.1 22519627.2 19589475.1 15653909.7 17027954.6 22775887.8 27972183.6 21787758.4 20876160.5 18310570.2 0 18146135.1 21028825.8 18702427.5 37649717.6 12491192.6 16041736.1 15120560.4 24954927.6 18530556.7 14916531.6 17401087.2 19683961.6 21451772.9 16440580.3 10223410.9 13847691.6 7583963.9 8460675 13829734.8 15258181.6 18230503.8 16863831.2 17868858.7 0 19918760 23514134.3 25833930.3 21860017 20122579.2 17822726.6 25477974.6 15805684.3 14808611.2 22140606.6 16624832.2 20442682.2 14252489.2 9772947.6 20976558.9 23405787 13048500.8 19970263.5 14052233.6 27849148.5 28275469.5 16697045.6 19639585.5 19440690.4 16592172.4 38695516.6 23476311.1 19292901.8 23722652 13547417.8 0 21865841.5 14824294.3 21549810.9 19312868 20066209.7 18441809.4 18680733.7 28913190 18596669.4 18441513.8 19163370.3 18198285.6 15042225.8 4885710.8 15335652 17068955 17538338.8 17914952.8 18148345.8 14815939.5 19349788 14399873.9 22099668.5 16166916.6 24156346.3 24338655 25311272.9 15652000.6 20848092 14463876.6 18167515.7 19144388 16601690 0 18390420.9 14604923.1 5601247 22134032.5 19464690.8 21109975.8 20140172.6 25339255.7 19522112.6 28960121.1 20414128.8 24802900.8 18331873.5 34536048.2 21332466.7 17063309.8 18937928.4 30580233.1 22072746.3 20966872.9 20625683.4 19041527.3 19037202.9 24217570.5 21142109.7 20255657.9 12328963.6 13542886.7 14410883.6 16477144.4 18004701.6 24775584.9 20593510.8 21450566.1 20871318.9 19755452.5 35177652.6 19060642.9 21830990.5 20625539.3 32596900.1 22894149.1 16318536.1 18344041.2 18848095 19585597.1 17953765.5 37022161.2 21409371.7 20521186.5 14235892.8 15742014.7 20317953.9 18223832.9 23069459.9 21502816.7 13792448.5 20128124.3 19326630.1 18165427.9 19027262.5 20389989.3 0 14927661.1 11706808.7 22848035.5 18604907.1 19609144.8 35351033.9 17810583.7 18314079.1 14981945.9 11454569.3 13536676.2 20035034.8 792.4722_55.8 - - - - - 792.4722 55.8 4 792.5033_44.5 3084422.9 1624231.8 3731557 0 3470596.5 14501336.9 5356245.7 12991532.4 13871891.6 4705873.2 2223013 5294954.1 17118119.8 30028554.9 9626553.9 1807169.5 13076639.1 12634694 27226380.9 3913761.4 3534680.3 3432819.8 22063364.3 3474800.8 5704847.2 9880279.5 0 6553631.1 22291873 0 9777991.2 0 3874187.6 3402645.6 5647081.5 34001325.8 10810077.2 6296228.2 14741119.6 5798120 19162576.1 20674299.9 0 0 5766386.1 6323526.6 12791607.8 10033006.5 0 0 0 0 0 6488378.5 23803955.1 2408032.1 5624641.3 27595969.5 3669984.2 6042668.9 4901521.4 8432027.1 3167772.9 29096117.4 6625664.9 4899898.1 0 6492144.3 5074197.4 7723603.3 32224824.2 14011187.4 5675403.5 3317675.2 0 0 11630602.6 7189943.5 22076476.2 7606295.1 4902177.1 6267668 22295271.5 2705509.6 4303885.5 4290994.9 0 0 5554660.9 0 16666179.4 13790984.6 4163405.5 0 11211906.2 13725806.5 0 0 0 0 1576081.6 0 0 5766537.7 10533384.1 11822646.5 23001149.8 8003491.7 0 4620925.3 9939847.3 19240947.7 7855684.6 7105758.6 11850431.9 5732703.8 7190360.2 15974191.8 6146309.8 568281.2 0 35507253.3 5633512.3 0 20480122.2 0 11399510.8 19425752.1 1812541.6 2959787.6 7219270.7 4388279.9 9627315.2 16993045.5 7383555.8 0 7303611 0 3673188.7 3428875.6 8535798.5 19755199.7 0 4786916.1 2734282.1 0 0 4032637.3 0 0 0 6744626.1 5644077.2 2677134.7 5583770.1 5711132.2 1812510.8 15219406.1 3944064.4 22366027.7 3945126.3 22367068.8 0 8599527.6 3937592.1 35839967.2 0 16379426.1 3779964.2 0 9966922.1 0 10255528.9 0 0 7147868.7 4155864 8790710.2 18412645 6915756.9 6625667.7 21800162.2 4119827 18352915.8 4187737.6 10167611 15871524.6 13152047.7 5126475.6 4566246.4 15781315 5712780.3 5038531.4 5545894.6 4464645 10069700.6 0 0 0 0 0 12162941.4 6694131 0 9205900.8 14019061.9 4697865.8 5947068.5 28296659.6 8190216.6 5485921.6 0 0 11620160.2 6215271.9 0 9533032.3 5583552 5017884 43921404.6 0 8275260.3 2411922.1 0 5880880.9 6603202 0 7086879 5944433 7979397.5 5681373.1 20124007.6 4954562.2 6224536.3 0 4972715.3 0 12711218.1 6190338.1 9386820.6 0 0 0 0 0 0 8362561.8 792.5033_44.5 - - - - - 792.5033 44.5 4 792.5557_31.7 5920097.3 0 8218039.4 42392151.7 15495934.2 0 0 18282907.8 0 0 18966770.8 0 21850014.5 0 16739560.1 18313148.8 14425679.9 0 0 21792980.1 13832577.1 0 12181085.9 26080191.1 0 23003248.8 25997023.7 0 0 0 0 64539835.6 21768974.7 0 0 13079671.8 10972145.7 0 7180013.6 37528643.1 0 11407881.8 35491989.8 0 22233554.9 0 11695503.1 0 13527259.2 8750233.9 31490512.1 13457338.2 16485684.6 0 9776608.7 21331024.7 0 0 18485538 5144864.2 0 17045013.5 0 0 0 0 0 11414357.2 35015983.2 39101767.5 0 13664415 5298308.4 0 35276727.9 15370244.7 36565730 26022857.9 13996084.8 0 0 0 0 15248618.2 11595057.1 12145596.5 0 47940351.5 0 0 0 4562900.9 0 0 50712198 17725967.7 28286631.8 12205924.9 22948499.7 18831657 0 11253768.8 9588452.2 0 0 0 0 8364096.9 11013289.6 10815205.1 40228381.9 21961746.6 12508767.5 0 49330409 0 0 41692126.3 24115450.1 0 0 0 0 0 37182388.7 20695713.7 0 11138302 0 16649982.8 0 0 0 26436763.4 0 0 24875701.3 59972.2 0 0 0 0 13042651.1 15172725.8 0 26742526.7 12136745.4 0 17245655.4 0 0 0 0 0 0 0 0 0 0 12500959.9 0 0 0 0 0 0 0 21753496.8 0 0 0 0 0 41652696.7 0 10094611.9 0 13172654.8 27408625.9 6338111.3 0 0 0 0 29176254 0 9407564.6 0 29455630.4 2660352.5 10098064.5 16117139.4 0 41385404.2 12010011 0 0 0 26321132.2 24264429.8 46750726.2 0 24719183.7 0 0 24118699.5 0 30692105.1 0 0 11663697.9 8920746.5 0 19063082.9 12423054.1 45747415.6 0 0 17701447.8 0 0 0 10984508.7 0 0 0 17114129.6 15249616.8 11035595.9 0 0 22392075.1 0 0 0 18868012.4 0 0 0 0 0 0 0 0 0 13251864.2 13452680.1 792.5557_31.7 C11313;C13871 Oligomycin C;12-Di-(9Z12Z15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol M+NH4;M+NH4 Multiple NA;NA 792.5557 31.7 4;4 792.5902_34.3 47001511.5 37200555.1 41955637.5 47493121 57748509.9 62824628.8 50130145.4 40720162.5 45964232.3 61857546.7 18972583.7 57635894.1 47549415.5 69337689.9 36515098.3 49486297.9 67399849 53541423.4 43332018.4 51570017.7 55796196.5 58955524.7 44535128 30600740.6 57223842 47740533.9 53651312.2 34229441.1 63800277.6 0 56214174.5 100378599.9 41670837.9 65562586.7 180236051.4 41316446.7 39852949.1 49716413.9 37189857.5 56521859.3 48652151.8 73351564.6 71575259.5 82971972.6 52121791.6 72326628.8 59343928.1 51620420.2 47210171.2 50114770.7 56922052.5 46230755.8 55345732.5 82371003.6 44998748.5 46707342.7 49243615.6 43490639.2 59815548 50869211.5 39555792.7 33255929.8 64219272.2 59482995.7 37748338.7 90452693.7 90323406.4 54967496.5 75056681.6 56793971.3 31487947.8 42098864.3 48617843.1 51037951 70237213.1 41153601.9 0 53124408.9 26411933.1 57314609.3 38509680.7 79421132.4 160494155.2 56992572.5 50517710.6 56627786.1 45143504.6 44577853.4 68247041.7 81748991.5 93818180 33696661.4 54448960.8 72176842.6 37730790 27827912.7 33320107.2 38992811.3 49158205.9 36957275.3 64289600.6 37307084.7 41760216 95366150.3 55361431.5 34730660.6 88236597.6 22376017.2 39073792.8 63766912.6 42171776.1 32084722.5 35639704.4 48064478.2 67661432.8 63193010.8 71567324.6 42851157.2 31103002.7 52553047.2 46484668.8 33944771.3 57622183.6 51781405 67214285.7 51297178.7 72196530.4 38202641.3 49223933.1 44236221.2 39178262 39409067.9 76456871.5 33444869.8 36417002.9 34924785.8 44705690.2 76914568.5 52873798.6 45184484.9 72677836.7 50009219.6 44086153.1 53313636.4 74765273.9 100036068.6 96056960.1 126716796 67393465 83656176.1 52822719 41693062.9 39503697.5 58681176.8 75037341.9 55633825 44182100.6 49406952.9 45187589.9 55470092.9 74446648 45190232.6 38252386.5 41039020.4 69133614.7 183568440.8 54745688.5 44341085.3 40605779.3 53986535.4 47613664.8 47325497.4 71385824.6 55283588.6 47259149.1 59559024.5 32891586.3 35534925.8 71185924.2 52327965.1 58608101.7 67749357.1 38156310.1 79590448 45085365.3 49681159.4 39776265.1 57908003 72522265.1 54968623.3 45783521.7 45333648 51482462.4 49582432 39320756.1 73302313.2 96699111.9 0 38960020.3 40621589.6 41571560.7 49214762.2 58514822.5 72939615.8 105423342.9 53782121.7 94165005.3 34669439.2 75388399.3 26548677.8 22813352.3 28792482.9 121167769.4 37055943.3 29605108.8 60602661 83694884.4 32922535.4 50790624.5 91677318 103701681.9 60316011.4 48751581.2 53424618.1 48783042 49881827.4 62738575.5 39247551.3 33565957.7 45387192.7 31933837.2 58967398.7 77926898.8 49062089.3 64690870.5 48757186.9 80405796.8 48932289 27229015.3 54824459.2 48722464.9 66477529.5 67530277.2 37842966.4 53413075.9 33750382.3 54410955.7 792.5902_34.3 - - - - - 792.5902 34.3 4 792.8785_66.2 4452928.6 3330057.4 3786408.5 5127270.7 5591290.2 4400281.7 3889205.9 5947765.9 3385063 3308742.1 1401241.3 4166654.9 5193437.4 4900650 0 4829985.2 4164575.5 3836293.9 2610491.3 5175851.6 4057990.9 4743995.8 4192416.4 0 3977625.9 4368715.6 3874881.2 3861344.9 3598410.8 3472098.5 4615391.1 3982408.9 2920201.7 0 4795041 4181833.1 4613925.9 0 4738970.7 13437204.5 2570226.7 2941159.1 2825800.1 5125300.5 0 1758257 3275890.5 3933629.7 5181014.6 4881833.9 3017226.7 1831360.4 0 0 7572081.5 4229043.1 3902886.4 5588118.8 3155261 6084006 3254315.9 6372426.5 3537222.1 0 0 4731382 5973411.2 3924149.2 4506979 2077646.4 3333639.2 4911193.8 3869118.5 3300211 4730491.6 0 4416103.2 2167998 6466877.1 4790553.5 5724592.5 3505243.7 2994337.9 0 1357293 6392111.7 4297767.5 1621045.4 5374678.9 1284893.6 0 4772604.2 3424814.1 0 3582272.6 2593645.5 3469401.9 5475374.1 5200799.5 3520234.4 2303066.6 4730276.7 7754353.6 0 5767044.5 7329802.9 3741007.8 4488217.7 5574960.8 3212545.8 5269608.4 2971283.2 6688030.7 5982075.7 2858706.9 2220295.4 1542049 2926786.6 2756750.1 2764704 3822934.6 3160328.9 4780492.5 2982898.6 3491535 3062903.9 4792451.4 4671742.2 4349452.4 1743916.7 3494803.2 2651257.2 4510642.8 6049736 1410709.1 2286766 2327958.4 0 4906858.7 3703024.6 4740107.8 2605482.3 3778994.2 4168360.4 3711177.5 0 4276028.7 0 8110408.6 3711809.9 0 3638182.1 4225187.4 2629175.7 3547377.4 2589548.3 3451578.1 0 4111005.8 4114965.7 3998508.5 3945562.6 3322151.3 2774599.9 3762405.7 2991692.6 3834444 4185017.8 2358373.5 0 0 5454277.9 4649755.6 2645268.5 4296815.2 4608615.7 3550358.8 0 5440546.6 4929340.4 3953447.2 3711471.8 4571363.1 4329895 4792670.1 3536581.1 0 4863040.4 0 2838716.6 3645549.9 4466199.7 13912707.6 3611656.1 3118992.1 0 5682857.1 5287979.6 5386669.3 4797759.5 3352382.9 0 3577060.2 0 1006969.7 2825422.5 6980408.4 0 0 5670397.3 8469054.7 3195570.4 5047469.2 6584262.5 4667105.1 5766426.8 4595988.8 4370471.6 3108778.3 0 3719543.9 5303527.5 7068780 0 5290726.7 5188170.4 0 0 2188990.9 4752712.4 5774928.2 4049208 1302210 1823566.7 0 4497538.2 2617838.7 1923630.3 4848221.5 4095511.1 3204284.8 3745245.9 0 4714139.6 4750790.9 2722400.1 1420697.3 792.8785_66.2 - - - - - 792.8785 66.2 4 792.8936_65.8 0 0 8130536 7481146 0 4846045.5 4095321.1 6355547.3 4403881.9 0 3008189.3 4821368.6 4722558.7 0 5793467 0 0 0 0 0 2766585.4 4315289.3 4139524.5 6068935.7 0 4898673.2 6912167.6 5362470.6 2085703.9 0 6857208.9 0 0 3351572.7 0 2699012.3 0 5668847.8 5386411.4 0 0 0 5771434.1 5156739.3 2515505.8 1342865.8 0 0 5094882.6 0 0 0 6098587.8 6036712.4 6812831.4 3280404.5 5229049.7 6538401.3 3027108.5 0 4397969.7 5953600.5 4127619 6117003 8972980.7 4055517.1 0 2999317.7 3007601.6 3779740 0 0 0 3070058.1 8269894.9 6304485.1 3383112.6 3002867.6 0 0 4033934 2529007.3 4726075.4 5530221.2 4427542.4 0 0 2193032.9 0 3663072.2 5701239.9 0 4030458.1 4642607.2 4454837.7 1908223 4931129.7 0 0 0 0 0 3305463.7 8454848.5 0 6418360.5 3091693.5 0 5910768.1 2144045.9 6819868.3 3123122.2 0 4463710.3 0 2978861.2 3440186.3 3288877 4539139.5 2744396.8 2914855 5278315.9 3914140.8 0 3389159.6 0 0 5266010.6 6143741.2 2356248.3 4333580.9 2238739.9 0 0 1978249.1 3349405.2 4547014.9 0 4633152.6 5733417.8 5108827.8 3935356.2 4973209 4042227.6 4562845.4 7843918.1 6446222.4 7213982 0 0 4220331.7 3032315.5 5302700.9 2914938.3 3303894.6 1626290.6 0 7752637.3 0 4367736.7 4974829.7 3666794.8 5071012.5 1862823.9 3141963.2 3993762.7 0 4555146.4 2341986.1 5457549.6 7473800.4 6132429.3 6443931 5107912.2 0 0 4301880.6 6961037.8 6329582.6 4316842.8 6463427 3307373.7 7165004.6 0 0 0 4202998.8 0 4345079.4 2709797.8 5624170.4 3471366.3 0 0 3249999.6 5999523.7 0 0 0 0 0 4742990.1 0 6582834.3 3211617.2 3760243.1 4434571 5920146.3 5212148.4 0 3683574 5738711.2 0 5770428.6 0 7481009.5 4284849.1 4262625 3453637.4 6739860 0 4604093.5 7893938 5870752.5 0 5991071.6 4998414.2 6027512.8 2565890.1 3313014.5 0 0 2986906.3 3152166 0 4382478.9 1772926.2 3475795.9 0 0 3304875.6 0 3659253.5 4547830.7 6847781.4 0 515848.3 792.8936_65.8 - - - - - 792.8936 65.8 4 793.0095_40.6 9322021.2 0 6943706 0 2427745.1 9179321.9 3721165.8 5542912.3 5541881.7 4631067.1 2838624.2 6617256.4 4500481 4262299.8 4781778.9 3818166 1376532.4 3591249.7 7663401.2 3710182.8 4039062.1 2452566.4 3369787 3871397.4 5855966.2 20985194.9 4319219.4 6521088.2 3703937.4 1869620.9 2600121.7 3435389.4 5163893.5 3839477.5 7932195.5 5240889 6048475 5941297.9 5175519.1 5002349.8 3832410.7 9545061.1 5030673.2 6011386.8 7275256.2 7423472.6 1245320.9 1947199.3 3688464.5 5610563.3 0 0 0 0 10852202.1 3633640.8 5773702.6 6740276.9 3098858.8 3723791.7 8580291 10537678.7 3813390.3 10726376.4 8958406 3261628.7 4505173.6 1292439.1 4860129 5786215.3 4575997.3 7168024 4969768.8 0 8548245.3 5149058.7 8002848.4 6650286.9 4570141.2 5076527.6 5851551.8 5300283.7 4905204.8 1229693.7 2617750.7 2842051.1 3523991.7 2922921.2 6180488.5 0 2342400.4 4351853.4 3864491.7 0 3749226.2 4002283.3 2655964.9 7090010.6 0 0 0 0 3561708.6 3828777.7 5198558.4 6303748.6 4812544.6 5990452.5 0 3548015.2 5635176.3 8181474.2 5980031.9 6313285.3 0 0 0 3851748.5 5264849.3 3566162.8 0 5085397.1 3539094.2 0 5031393 2500623.7 9352859.7 4346528.2 22602134.2 3668530 4892750.7 3643393.2 8370474.5 8456472 4974068.2 0 4062267 0 3402327.4 0 3804725.1 4004874.6 4418539.2 7753244.6 3807386.1 4014151.9 4005605.2 5291279.9 0 0 0 0 3347443.4 5103614.3 4794578.7 2955971.4 4577759.7 3738898.2 3079223.6 3813601.5 4509873.9 0 0 5140534.5 5355702.2 4905098.6 0 2750975.1 3606932.8 0 4127675.5 4300518 6382515.9 10136865.5 0 0 4099746.5 7218441.8 3356419.9 5129292.1 5555296.4 6972571.6 0 0 5242284.4 6799863.9 6518258 10599418.2 4616715.6 3240956.2 2972479.9 4353265.3 20471260.4 4161082.7 3017603.8 2805990.6 4403332.3 5732747.5 0 0 0 13939625.7 5785812.9 0 6849214.2 7158970.4 2685345.5 6727741.6 5540896.2 5860186.9 4185451.9 2798058.8 12806038.4 3986016.1 5571988.3 1134561.9 7058780.8 1847867.6 3135630.8 9072444.4 7176331 5602476.8 0 4401142.9 0 3905676.2 0 4596255.6 3755073.8 5191890.3 2386707.3 2780469.9 2309133.5 4041105.1 0 0 8024177.9 2706447.2 5135718.4 4109663.2 9810680.5 0 1760633 0 0 0 6906024.1 793.0095_40.6 C08076 Sulconazole 2M+H Unique NA 793.0095 40.6 4 793.4593_57.3 3104186.9 10652477.5 11784960.3 14056817.2 5044250 5861949.5 6202935.7 5057744.3 6294330.7 5016571.1 5523126.9 5224272 5912165.5 9093556.8 10451263.9 6544278.5 6916221.3 7096277.5 8089097.6 5705874 6142755.4 5245311.7 3348797.2 5326674.6 6179125.8 9955210.5 13282834.3 10793971.6 5181842.8 6696924.1 5260834.2 6206565.7 7113204.8 5454092.2 9962194.1 6366366 5424677 4845572.4 6277364 8484183.8 3360075.5 3884561.7 6649714.6 6380871.9 4797356.9 3670400.3 7509117 5949362.2 8448921.8 8639812.8 10408287.5 9878821.8 8797144.3 7557489.3 6324470.7 5942706.6 6266279.9 17976482.3 7588242.9 5826882.3 5712359.4 5882208.4 6783461.7 5336253.1 11521068 6235595.5 5236598.5 5194285.8 6077444 5796439.3 6176237.3 13067830.3 4886666.1 5137833.5 7738194.8 9177866.3 4328186.2 4809298.9 5307029 5044304.7 5084595.4 6982365.3 11935818.6 5627712.4 5442481.6 5929989.9 4980417.3 5415750.7 5687083.3 6807265.6 5103980.7 6061915 8347859 5327961.6 6549090 4375954.4 6331389.4 8720730 9331759.1 10062644.4 9304447 9998099.5 9779431.4 5734373.3 11394446 9441609.5 6349930.1 6352989 6724813.6 5859097.2 5167124.7 5895706.7 5984030.8 6210569 6253208.2 5345094.3 5482539.4 5654984.7 5883880.6 5029384.3 6095379 6215774.2 5665883.9 7915406.3 6087134.7 5680912.7 20851796.4 7898006 5132469.3 5330177 5808010.4 5349269.7 5666382.1 6159301 6268117.1 6043482.1 5852727.8 0 5637242.8 6129806.7 5396639.9 5619991.6 5754148.3 5559664.4 6147071.4 6943954.1 8498691.3 10444896.8 10361278.2 11056976.1 19523260.4 9156928.7 7597865.2 6714119.2 7297028.9 7333899.7 5704613.6 4898717.8 7838074.3 6575068.3 5675800.8 6650331.8 6923845.9 5873106.7 7354131.2 8110585.8 6421241.4 5564676 8721276.4 4665311.8 5416862.6 4243360.2 6116274.5 9342163.4 8565038.8 4881343.4 5625076 4443954 5616508.4 5635693 5986781.8 4635613.7 6102373 4274737.6 6100318 5945905.8 5447046.9 5068044.5 5149467.1 5470426.4 5798202.4 4278198.2 4641509.9 6031292.1 6385084.5 5861142.6 10660614 10811805.2 9054348.9 12356886.8 9392158.4 11464999.2 6127296.3 11392345 4937075.8 5386828.2 6258815.3 6015484.7 5373146.8 4708382.9 6374849.9 3904333.2 9438804.2 6272668.4 4347384 9481273.4 4393429.4 5168377.2 5868380.7 5194728.1 5929056.7 6608354.5 10245273.8 10578483 4212091.2 5941016.6 5069756.3 5882016 5869151 5165059.4 4575902.3 9290907 5268854.8 4819108.2 0 6681697.2 5209450.2 5424452.8 6883076.6 5965525.6 5058114.5 6226533.9 4289065.2 10387848 7666368.2 11167913.8 5155839.4 793.4593_57.3 C15989 (9S10S)-10-Hydroxy-9-(phosphonooxy)octadecanoate 2M+H Unique InChIKey=UELBXEKQONEDKM-IRXDYDNUSA-N 793.4593 57.3 4 793.559_32.6 26480913.4 18177843.5 12911696.4 24545900.3 15285892.2 4391595.1 2842429 20759791.5 0 0 0 23946193.5 12102587.2 0 20436065 7372951.2 12337741.4 0 0 9892294.1 6049737.8 6492426 0 8115051.5 5657559.1 35368618.6 20714474 0 0 0 7255094.9 21771209.5 4224011.2 4555782.5 0 11438302.3 11233737.4 12199152.5 14395633.5 15015941.5 0 0 14375902.6 17206921.7 12429914.7 35751825.6 23463767.5 0 4055785.9 0 26270220.7 0 12604073.9 18836027.1 3803597 14238702.3 0 0 0 0 0 11567282.2 0 11246054.9 0 0 0 2207465.8 0 33854147.8 5309725.5 15273151.1 0 0 21522101.6 32185007 14015948.8 5905513.3 12676201.1 20251516.2 16464626.5 0 0 5208311.8 13215251.3 6665767.4 9889720 23914563.9 0 35726444.3 0 6708598.3 0 0 24478530.4 8144186.7 15702578.2 14869641.1 0 13118379.3 0 8753633.6 14271837.6 0 23544752.9 32147299.7 7335775 16877497 6120943.9 9339189.7 30240259.8 13474287.5 27489876.3 0 0 7045527.5 4750324.2 14788921.8 0 2917423.8 0 19672942.2 6252011.8 0 0 10510214.3 9612863.5 0 0 7327583.8 0 0 0 23078460.5 0 5200313.4 15673087.9 31489284.2 0 17221501.5 0 7092551.9 15188206 0 0 0 0 0 8933978.2 0 0 0 0 15642453.9 0 0 0 0 0 8021536 0 0 0 5056745.1 28225072.7 0 20473525.8 0 0 0 0 0 0 0 0 0 10577452.8 26775604.6 0 6793012.6 26696335.9 0 8444878.2 0 19122139 11407062.9 25994316.4 0 7257893.6 0 0 9035544.5 0 0 0 0 0 6446646.4 0 5494635.5 14128015.2 0 10249636.9 0 0 33831871.6 0 15295015.2 0 0 8255526.7 5607021.9 0 0 12028914.9 6479478.6 0 7496676.5 8831154.9 13491066.5 0 22164185 0 19821679.2 14639047.4 5138378.4 17000110.2 14490839.4 7946637.1 0 0 0 24577414.7 8235448.6 45864177 0 0 22557004.7 0 18936616.5 0 0 0 19688259.7 13860098.3 16678362.5 18758923.9 793.559_32.6 - - - - - 793.559 32.6 4 793.5908_34.3 35480230.4 28070194.4 15090416.1 23024446 28185583.3 31322739.9 16422272.1 13068185.5 29444985.1 36041819.6 0 18860863.8 23771060.4 38760569.1 10722054.5 18545485.8 20341254.8 33888865.6 22272693.4 23550597 24992089.9 25546617.4 33948811.3 14393778.9 25416785 0 17445109.6 24578805.2 27232093.9 24317982.1 19255512.7 34943864.6 19452945.6 30779888 72985528.8 15662280.9 8741134.3 10235854.1 14552743.4 16617497.8 21254907.9 38221956.1 39703610.6 30166740.2 12876202.1 14974863.3 27621097.1 14131044.3 17277596.3 27144556.3 0 43553271.2 16621937.6 31954651.1 16030454 24319719.3 19574224.7 16714159.5 36251965.3 21117191.7 17913311.7 17520680.9 35667401.7 15448547.6 0 48223200.1 41219143 21566028.1 35783575.2 26568644.6 12962367 11119801.2 27341678.6 24511575.7 23280598 0 18321768.2 22625398.6 10258560.9 16064736.6 0 33600586.7 69088820.7 27955151.1 16668544.8 21236977.6 15655968.6 30172416.4 30603949.6 0 44413790.6 11563681.8 24389177 31885715.9 32731559.5 14266999.6 20748911.5 21314145.2 22779946.2 17451014.9 33145245 12539529.4 28014645.7 25307213.7 12750213.3 22194288.7 32326248.5 0 17820865 18618144.7 0 18764842 25612313.5 22057044.4 14736923.4 24208240 30288488.3 18039696.3 23062495.6 23704403.9 24394803.9 17887743.1 21520624.6 28731641.6 39989423.1 18901561.4 42633152.3 19962875.4 20192458.1 12546069.9 22167047 17950283.3 37398849.5 13298541.7 19690850.3 15179112.8 14943307.8 24494950.9 26732369.9 16196275.8 23347627.1 18632283.9 20325059.9 26560981 45953522.2 46769095.1 57704353.9 64058058.2 30164284.3 35218715.6 36126630.7 19025303 19981148.4 19077964.2 45262689.7 22232203 17846813.4 24056537.3 27092496.6 25199863.8 37619811.6 22108449.4 17954188.8 14563123.4 37144452.9 65482552.4 14723165 24859593.8 11085110 26839311.4 25879472.4 28056802.8 26818064.2 39029293.7 23147353 25893606.4 0 22561136 22003356.2 23263519 25354159.6 28885674.8 3744123.3 34019715.5 0 15023049 15743306 13402912.5 28045690.4 21670176.2 19444068.5 10188586.8 15889246.9 0 21720786 30977242.8 56179134.3 34510882.7 24174124.9 15085081.3 13309991 38064019.8 18533308.7 35623474.1 32276245.1 0 35176037.8 14044483 30964300.1 11448137.7 12325162.9 10630148.2 61333465.4 27803533.9 16919193.8 20084347.3 34780819.2 14521396.6 16078387.2 36923246.3 48603710.9 0 28039754.7 14891514.1 21777200.4 13914324.3 26068009.8 22056819.1 12373418.8 0 22130785.7 30100119.7 13785839.2 19915549.9 0 29087486.7 28469409.7 28573196.5 10640134.3 38494319.4 21437863.7 31377196.4 28069725.8 0 15995773.9 0 28348775.5 793.5908_34.3 C10385;C15013 Plastoquinone-9;Plastoquinone A;3beta-(1-Pyrrolidinyl)-5alpha-pregnane-1120-dione M+2Na-H;2M+Na Multiple InChIKey=FKUYMLZIRPABFK-RLAZMVNUSA-N;NA 793.5908 34.3 4;4 793.9622_41.9 0 6334243.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6828203.3 4231256.8 0 0 0 0 0 0 2605587 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5472429 5141557.7 6130622.6 0 0 0 0 0 0 0 0 0 1817522.9 0 0 0 0 0 0 0 0 0 0 0 5506033.6 7833447.6 0 0 0 0 0 0 0 0 0 0 0 0 3097886.6 0 0 0 4230054.7 0 0 0 0 4183164 5354314.8 6305329.7 5856172.9 0 6898832.7 0 0 0 0 0 0 6787002.2 0 0 0 0 0 0 0 0 0 0 0 0 0 4643927 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8071391.7 0 6787801 6140856.5 3962235.4 3983245.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4840177.4 3641217.5 4694354 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4857082.2 8732626.4 5983965.8 6556541 4281804.9 4523671.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7182757.2 0 0 0 0 0 0 0 0 3389185.4 0 0 0 0 0 0 0 0 0 0 0 3583978.2 3844966.3 6165695.5 0 793.9622_41.9 - - - - - 793.9622 41.9 4 794.0163_40.6 0 0 0 4810222.3 2956437.4 6843691.1 1776470.6 2663822.9 3876305.6 0 0 4918187 2588092.2 0 2580570.1 2536451 0 3048018.5 0 2799406.8 3941661.1 5083818.3 2616651.6 1628205.7 3870135.6 5886979.7 0 0 2575441.8 0 5787052.5 0 3771181.8 3315376.2 0 2646732.3 2568762.1 4165015.4 4076215.9 3835477.7 0 0 2234054.3 6175669.7 0 3831754.7 4077036 2761182.5 0 0 11176164.2 0 9516498.6 7161174.8 3691722.8 2771809.5 0 2137914.1 0 2704939.6 3722510.3 5206736.7 0 3607184.7 4212288.8 3906858 0 2561711.3 3649355.3 3149626.9 3090103.5 3435877.4 2742927.9 3649208.1 0 0 3910573.5 0 3076209 2794091.5 0 2058278.3 0 0 0 0 0 9533532.1 4114606 4707387.6 0 3196788.7 0 0 0 0 0 2799517.1 0 0 0 3412060.2 0 0 5580295.3 5560869.5 0 4164481.3 0 5475677.3 1749747.4 4260004.9 5146335.8 4565079.7 0 0 4113833.8 2516285.8 3746150.5 1886100.3 6313375.5 2696565.3 1335842.3 0 1456568.8 1044613.1 0 2819733.4 0 0 2520268.3 2075992.2 4903034.7 5704250 3974827.3 2569543.3 3050016.2 0 8451733.1 0 2678834.1 0 5709693.8 3016259.3 0 4383373.4 0 0 0 0 0 0 0 0 0 2682644.6 2484441.9 2278980.3 0 2051751.9 0 0 0 2700388.8 0 9217407.7 3440113.8 2221205.4 2885254.4 0 2758363.1 4324088.9 0 0 0 0 2474046.1 4438129.4 4989062.8 0 3727086.3 0 0 0 2701204 0 5316857.3 3859825.1 4129141.5 0 0 2583338.3 0 4375422.3 6106774.4 0 0 0 0 0 0 0 3397720.4 0 4104621.5 4065140.6 0 3925887.5 3906248.9 10381735.5 3026084 3502232.5 0 0 3874182.3 0 2407095.6 0 3097084.9 5283560.2 0 0 0 0 2090199.6 3488644 0 2610520.3 1886801.8 2530517.3 6512566.3 0 0 0 0 0 3936958.5 2960868.5 0 3679793.2 5057701.7 0 0 0 0 0 0 794.0163_40.6 - - - - - 794.0163 40.6 4 794.4217_56.9 0 11918805.6 7264072.3 10991023 0 5113773.4 18635036.6 5539824.4 0 0 9297694.8 0 0 0 0 4262414.3 0 0 0 0 4865744.7 6554282.5 4975687.2 14805016.2 13195396.9 0 11102758.8 0 0 0 0 5803193.4 0 0 0 0 0 0 0 10615666.3 2721758.5 0 0 0 0 0 0 0 0 10734886 10809644.4 10056170.8 15362275.1 11361025.9 5313312.4 0 0 0 0 6808562.5 0 0 0 0 0 14658534.1 7880820.8 0 10817077.2 0 0 0 0 0 0 0 3953632.5 4379205.6 5013427.2 0 15784721.4 0 17908503.4 12835451.3 0 5671174.4 0 4867822.5 0 6975274.7 0 5239875.4 0 0 0 0 7458316 6755647.1 0 0 0 9494959.8 8908628.3 0 0 0 0 0 0 5069667 0 0 6121211.8 0 5849783.5 0 0 0 0 0 0 0 0 0 0 0 12659903.1 0 0 0 0 0 0 0 0 4313390.5 0 0 0 0 0 4043680.4 0 0 0 0 10987497.2 0 10857627.5 0 11171324 6997324.3 0 0 3680867.2 0 0 0 0 0 0 11854651.7 0 0 0 0 0 0 6352336.7 4725881.9 0 0 4777588.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5674541.2 17870936.5 0 12051743.5 0 0 0 0 0 0 0 0 4474084.1 0 0 0 0 0 0 6857903.2 0 0 6791137.9 0 0 0 0 0 0 8550061.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7712226.3 8456213.9 0 794.4217_56.9 C15703 Tubulysin B M+H-2H2O Unique NA 794.4217 56.9 4 794.4662_55.5 16228353.2 6839140 10125810.5 21255607.9 15315965 14166169.5 20924838.6 7469973.4 17922794.3 19078769.5 16367031.3 18481651 18886783.4 16372859.4 17412455.3 12414165.7 19612363.6 17643946.2 16074646.8 20041056.3 9974621 14348683.3 10254131.1 12665681.2 19038505.7 20512495.3 11507326 21500770 21499316 23683275.6 19968234.6 15353162.3 17595372.7 15737129.4 18155754.3 18400367.3 20101929.2 18730226.1 16080783.1 15308808.3 13249824.4 17790604.1 20901241.2 15952485.4 15003873.6 19997504.1 18651359.4 15630261 15564486.9 12015554.5 11542925.5 6594149.7 22030765.1 12585787.1 12377215.4 21741298.8 13139398.7 19572216.7 14714302.8 12921879.9 19582383 18198246.1 23534387.1 15768162.3 19151372 20365153.3 15919902.1 15937016.1 20704035.8 18201046.4 16612617 16690174.6 17167119.1 20164112.3 19855417.2 16510433.2 13967139.9 14679504.8 12794026.9 17858345.2 18358724.6 20978588.9 23001658.9 13960316.3 19085187.2 8812549.2 18683194.3 13351842.2 14020555 10703985.5 13885556.4 13131680.3 15782704.6 17527145.2 20445173.8 15873512.8 13307041.3 12392846.3 21883097.7 17037630.8 34672310.4 11735929.1 12958962.9 16899735.1 19032524.5 14591846.9 20103397.4 17691023 14372718.4 14429958.6 16728560.1 19125102.2 11186921.6 16459721.9 14869313.1 14283307.4 19525345.9 15112202.2 18241479.7 15433763.5 17501404.4 17087533.6 15603365.3 19610061.6 15871407.5 16467510 21591531.7 17848990.1 16394671.4 19412389.7 14384986.5 18164183.9 13457354.6 15869948.2 15872026.9 13016536.9 12586313.2 0 13619294 0 18976145.2 12633467.4 18453301.9 14252338 17146092.5 17031275.1 14014930.9 23517775.5 20772544.7 28274205.9 20318098.3 5528572.1 15374443.9 16130001.9 27536489.6 15219545 12075077.2 16805971 12275157.2 19147160.7 16918816.3 14674699.1 14041713.2 16275420.7 17918841.4 19727981.1 13857757.2 14032139.2 15301503.8 11624902.8 20042752.7 16836200.8 14110453.4 19152038.5 13852575.4 18427557.4 14845372.1 16033084.4 15804369.1 19695700.6 20896774.2 18283479.5 15164697.8 14434517.6 17541354.7 15128432 14430252.2 17266378.2 12819309.3 13199956.6 14768042.6 17352460.6 13783717.2 12571150 15487597.1 18579220.7 16917375.4 21997809 23312031.9 22563007.4 16111040.7 15036530 18021523.6 23225728.3 16499848.3 10891104.8 18092168.7 13637815.5 20580317.4 16765396.4 19399005.8 18021341.2 13795243.3 20900853.3 18830811 15847636.4 20744875.7 18835970.9 9154550.7 16765937 14530378.7 17026373.3 19712381.4 18946696.5 18883580.3 18087664.1 20899389.9 19814624.1 19763862.9 17818362.1 14349907.2 14220941.7 18128319.1 13870302.9 0 19988249.6 16193681.8 19292296.8 15223136.9 15121300.6 17986999 14922856.4 13457543.4 11674488.4 7138344.2 7849358.2 13945194.4 794.4662_55.5 C12009 Telithromycin;HMR3647;HMR-3647;RU66647;RU-66647 M+H-H2O Unique InChIKey=LJVAJPDWBABPEJ-RMNISARHSA-N 794.4662 55.5 4 794.5086_48.3 6478624.2 0 0 0 0 0 0 7441847.2 4770518.4 0 0 0 0 0 9654330.3 0 0 0 20555991.2 20029889 10863470.5 0 4733056.2 0 0 15034165.1 0 0 0 0 0 784328.8 0 0 0 0 0 0 13387347.7 0 0 5694129.9 12622176.6 19694595.8 0 5597320 15408961.2 6263676 14607404.3 0 0 14420854.9 0 0 0 7611200.4 0 0 3693054.4 0 19138520.2 0 3300619.1 0 0 0 0 7114738.8 19336886.3 0 0 12790704.9 0 0 0 0 20210436.6 15024650.8 0 0 0 0 0 4218015.2 0 16073863.6 0 0 0 8433995.8 0 0 9374286.7 0 2567605.4 11707929.8 13319207.1 0 0 0 0 0 0 0 4927440.1 0 0 0 13666172.8 0 0 0 9646111.2 0 0 0 0 0 0 3153296.2 0 0 5180684.6 0 0 19882305 0 6081025.5 5861316.8 0 0 0 9650625 0 0 0 15666829 0 0 19901436.7 3304171.3 0 0 11842756.2 0 0 0 0 0 0 15823198.3 11428702.6 0 0 0 0 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29631145.7 27124988.5 27636010.7 25170693.4 23125234.3 33773293.9 25603070.5 21235076 28701221.4 22589640.3 35940203.6 22992913.3 37330791.7 16078385.6 19720459.7 0 0 79824419.5 16562550.1 37491897 33082486.3 19714181.3 23161374.8 21579571.8 22316193.7 20714175 21626454.7 26125044.9 24032657.5 37044855.7 22553181.3 23451365.6 25655475.1 29921544.3 28947153.6 22297246 28983374.9 23929439.9 0 0 15299085.1 4284368.6 5626713.1 0 28616241.2 29721161.8 28962298.9 37189008 38845597.9 28834932.2 44372367.3 29881421.5 29869380.8 47835519.2 28489373.1 19964254.4 32290337.4 10609395.2 27839754.5 30073009.5 27759027.8 30539358 15962048.8 20728731.4 0 23817908.3 17985288 9551317.1 35194472.3 23563753.9 23709937 25920913.2 18396759 19863211.5 33437491.1 38387121.2 19443919.7 26962968 24639738 40074682.4 23959825.1 27200700.8 21478552.1 21650200.1 35159231.7 20638931.5 28488201.1 2888915.9 0 8676297.7 10318885.9 0 0 24988362.6 23026023.8 6190260.9 34345569.9 21834950.7 61202930.5 22194271.2 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25603542.6 32859345.6 44817532.4 49305045.2 45763589 54373362.2 56109024 115013854 49728905.7 40451704.5 45540315.9 28410205.2 38544094.2 50727533.5 46216054.5 40476130.4 41786573.5 81199245.2 33104827.9 53957845.3 47325440 42991668.2 51924972.3 42700950.5 53719959.7 31624627 48901450 64618918.1 70445058.2 21067758.4 98771227.6 41215419.1 46580852.1 38061337.9 35489283.1 49108287.3 40018525.7 37400219 41332678.5 69415993.7 39304163.2 35012327.2 55697931.7 34914472.9 81928146.4 44851953.3 55717045.6 42478609.1 50235561 26586850.2 65217949.1 85276293.2 55821574.1 65357123.3 47628472.6 41075975.8 31770810.9 67094469.6 40587326.2 58840481.7 45234718.6 40325456.9 68240834.5 32166946.9 76563218 48294847.4 37003940.7 35277729.7 45998048.8 125349974.8 39713682.5 32120458.6 46291319.2 63619378.7 47681196.1 39129480.4 55065139.7 46505574 44050501.3 82625682.7 32024072 36186046.1 56506323.6 79662818 49692218.7 110293111 29773523.8 85803731.2 29763479.4 44104524.6 50307193 50236911.8 57349828.2 70772479.2 56938703.7 43645847.3 42984087.9 29689536.5 38022986.9 64277352.2 69405517.2 55979859.4 41103256.3 31935194.9 58967240.7 64089673 58950250.5 64655068 47089142.6 73981577.3 48555185.7 55455565 53653533.9 23356409.9 31569189.2 48992708.2 76037868.5 27820261.9 45998128.9 20394269.1 49402578 86788795.9 31593841.2 68671408.7 109168048.5 37102441.9 48839835.7 57591163 49281855.2 64244537 52911536.9 21402479.2 44779118.1 34988426.4 42111826.5 74336958.7 50877960.4 40876714.9 23519551.7 27491073.3 77548689.7 62831914.5 20289222.2 41212650.6 74604691.5 56693930.9 69841793.9 50457721.3 61060290.4 44277197.7 40784235 795.6085_35 C05815;C16695 2-Octaprenyl-3-methyl-5-hydroxy-6-methoxy-14-benzoquinone;Plastoquinol-9;Plastoquinol A M+2ACN+H;M+2Na-H Multiple NA;NA 795.6085 35 4;4 795.743_50.4 0 5425559.7 3388964.1 4050046.1 0 671368.8 908188.7 1059702.3 788326.8 2721347.1 1746504.5 822792.2 2743773.6 979021.9 908634.8 947532.6 667601.4 442679.3 1411143.3 1243634.1 1060223.6 1039721.6 872133 992521.9 1551127.2 3494670 4576601 3932906.9 1953050.3 1198137.3 880667.4 1214150 1334058.7 892642.5 0 909165.1 1304084.3 1344404.2 2201609.4 1019435.6 0 1339569.6 1118033.4 1223807.9 0 1259981.2 916864.1 728339.2 3561867.7 5797584.9 4400883.1 4554166.9 3780924.5 3670195.3 1083490.3 1169500.4 1000945.8 961487.3 856449.5 1222152.4 1127070.7 1260696.2 1668321.4 952644.4 1436031.2 0 1543695 1493320.2 472878.7 0 978209.5 986338.3 1234456.7 1277946 5008913.8 4048197.3 0 1444773.2 1397274 1024519.1 1659697.2 782005.2 0 494653.6 1088755.1 995979.5 950176.8 909450.7 1082261.2 2197211.2 0 805279.7 3381488.8 785744.1 1644128.7 0 1058131.6 3378834 4356031.1 5758032.2 5910519.8 4496042.8 2585294.6 1578842.4 1259404.9 1268006.9 0 1011346.9 1395425.3 0 979011.3 1031825.3 1099805.5 1179896.4 850138 0 1015104.8 1079245.7 767384.1 0 0 0 1099920.8 4445722.5 0 0 0 1053597.1 1145245.6 1168145.2 981023.7 1146812.2 1306387.1 1458786 1022500.2 0 0 0 1030633.6 0 1352240 0 627349.7 1087029 0 0 4457551.9 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7132219.3 8518010 13131397 8515613 7920565.8 11316164.2 5926660 20122714.3 8951374.1 9808202.3 13179635.7 12588088.2 19344023.1 16333455.3 10271172 16538863.5 3068351.4 17735954.5 10737188.1 13598498.8 0 9361142.7 8172655.6 13047577.9 9709789.6 9223338.3 5549947 6774106.6 0 8150196.1 13257308.1 15763744.5 11600833.8 12684727.5 17937615.5 11374012.7 17012857.4 7635882.3 0 14504405.2 8539843.8 0 5242843.4 8089959.6 7453520.7 0 8945090.2 11851531.6 17951173.9 8474664 10448166.6 12048654.4 9810646 3855385.3 9769986.2 12292320.6 15205130.1 10183424.6 796.4191_57.1 C11957 Avermectin B2b monosaccharide M+ACN+Na Unique NA 796.4191 57.1 4 796.4663_55.8 6252198.8 0 0 0 0 8039082 6631722.4 5522016.6 3845017.6 0 6408364.5 0 8230446.5 5322301.4 0 7243532.5 9840262.3 13212649.8 0 0 5909705.8 0 6632001.1 6861667.1 0 2117103.8 5268503.1 6707273.4 5361156.5 0 6632579 2498853.8 5184054.2 0 7366193.5 0 6288028 34677607.9 0 11184235.2 9780305.3 7262742.2 14830849.7 0 0 9104599.8 0 4786096.4 1985769.5 0 0 0 0 0 5547675.4 0 16940242 3797293.5 8183009.2 11357998.9 0 7840426 6819621.7 6030516.1 0 0 0 5866613.2 6356029.5 9382315.5 4957801.9 16629201 0 6566926.4 0 0 0 0 0 19183008.8 11369445.5 8784950.7 4741766.7 0 7720314.7 6800423 4740496.4 0 0 3907487.6 0 8077411.9 3363373.2 0 0 2755590.8 3975353.2 0 3623380.4 0 0 0 0 31707804.1 7202224 7833727 0 0 0 0 0 0 0 0 7259128.8 5917832.7 0 6742828 0 5805126.6 0 6821656.3 10019300.3 0 0 4230421.8 0 5588530.1 0 0 6455646.8 6707741.1 0 0 6402899.7 0 0 5671638.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7015722.7 6388198.6 3899656.7 3832567.2 5050417.6 3997907.7 0 0 0 0 0 0 0 0 0 0 0 4112913.8 10497474.8 4970831.9 0 0 5869529.6 0 10180074.3 0 4812913.4 0 23672401.1 0 0 7689088.5 22858266 0 0 0 0 0 0 0 4553665.4 10230600.8 7957046.2 0 0 0 0 7851648.7 0 0 0 0 5470138.7 0 0 0 11278274.7 5666454.4 5820372.8 4507220.9 28944663.7 7074289.6 7857477 5826914 0 6570974.6 0 0 0 0 0 0 0 7070996.2 0 0 9744335.7 0 3215217.4 8352970.4 5613720.2 20827615.8 9574812 4449504.6 0 5522814.2 4848770.4 9862898 4278060.3 3953575.4 0 1657822.5 0 9520449.9 796.4663_55.8 - - - - - 796.4663 55.8 4 796.5177_40 74376425.4 71126495.2 70604715.4 70333699 81315213.6 70284971.7 79937615.3 83504786.1 83093595.4 64579447.7 85546735.8 37663909.5 74941692.8 80040359.9 95256394.1 70937343.6 103713123.6 65636005.4 61833275.6 86168833.6 105169270.8 69410373.6 91072941.4 65592645.3 108660639.2 77749068.8 78418499.8 69829319.8 88087455.8 102903902 107346523.2 95130054.7 86785108.6 108296765.9 84092112.8 83722616.5 87752870.7 73870446.6 93325934.8 79085188.1 82607953.8 67351703.2 93002826.6 87979758.3 75197570.9 93082433.6 84964428.8 87359387.7 69330134.8 73030977.6 99021938.9 69849435.9 58795573.2 57357698 80005055.1 100876851.7 66738079.5 74359634.1 83236867 55301733 77259561.5 88030894.1 110487277.6 67635211.1 73104727 107674675.7 76562425.7 90602016.3 90431590.1 94935947.7 107952865.7 97651836.4 73650136.6 73313787.2 71092196.9 71473532.8 0 80894169.8 90266425.1 89760557.7 100965255.6 77736127.4 84760177.8 103140451.3 75913963.6 84763661.9 92341433.1 72788918.4 66648934.5 92636298.3 75094479.5 84471877.8 81907372.6 68071996 113092748.4 90077371.6 86467567.2 69590735.5 69893886.3 89601646.8 85104888 74002128.3 71647570.9 64519131.7 73513120.2 76282809.6 83583164.2 71923297.5 90539140.3 99868934.6 88199670.8 87409926.6 86656148 93740864.8 97483078.7 68014353.5 67305686.8 100681616 65512062.8 75368232.2 72212429.6 96528871.7 73484535.5 80856546.7 73844951.1 70227268.9 53470832.9 102069818.2 93471028.9 87525190.7 79004840.9 71274096.1 80722935.5 87214976.1 73479995.6 60860642.7 81674515.2 141898549.9 85410560 88333898.6 77410031.3 69209145 71709008.5 80304975.2 67036659 89163392.6 94133154 90710161.9 94233226.1 83709689.2 82949290.2 67708044.4 62258890.1 55081594.9 59462286.8 65896760.8 74706751.7 100783774.2 64636312.1 65287878.2 63195309.6 80265365.4 87365287.3 82833073.4 67273991 84965629.2 79373748.5 105934188.1 72901296.3 86900594.9 95772561.4 63404522.4 65513973.2 78033150.7 85091609.9 69207326.3 80393094.4 81758058.4 73520106.9 77006155.8 85929713.7 88627498.3 99796402.1 86788967.3 98990211 70437544.3 102545282 86942955 101421853.2 75731698.5 78581089.3 86869697.5 99336278.9 81541119.7 68761093.5 71401551.2 105567462.4 71113273.3 111084942 81763967.1 69894773 65396726.1 70291827.8 75406791.5 76924261.4 72524509.9 80034903 74661410 66377905 75331778 100352043.9 68305190.1 74226968.3 84828978.5 96761635 78884896.5 85674172.3 73952316 97810889.9 91483130.1 98627495.2 87016839.2 68008744.9 70108769.4 94501242.2 77012010 90414384.6 95870579.9 103193212.4 60518412.4 81420181.2 81496343.7 90089146.1 108115227.1 0 100320130.7 60478226.1 114511196.8 96006343.1 80731029.3 76786556.4 78476141 93707232.8 82112410.9 69561083.7 87705878.6 53362774.3 796.5177_40 C17544 Chikusetsusaponin Ia M+ACN+H Unique InChIKey=DGSOBIYFLJXVQZ-UHFFFAOYNA-N 796.5177 40 4 796.5848_35.5 0 38902975.6 0 0 0 0 0 51814846.5 0 0 19929736.1 0 33245751.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2750892.4 0 97741072.6 0 0 0 0 0 0 17794558.7 0 0 0 0 0 0 0 28303231.8 45799499.4 28861242.4 0 0 31319029.9 26716055.8 0 24423321.9 15991766.1 0 0 0 0 24536833 0 51941920.7 0 0 0 88890800.4 12581216.6 0 19183733.8 0 0 0 0 0 0 0 0 49071464.3 16535297.6 0 0 0 0 0 67146418 0 0 0 0 0 0 46676284.7 0 0 0 0 0 25777741.2 20060474.7 17875423.3 0 15502060.6 0 0 0 0 18611121.4 21656002.1 0 0 70040869.3 0 20456734.4 0 13740524.9 0 0 0 0 34172346.4 0 42660792.7 7636084.8 0 0 0 0 69079113.4 0 0 55850348.8 0 0 41625621.3 58343170.7 0 26100421.3 0 260955.4 0 14320085 73449732 0 0 0 72899256.4 45648848.7 28499491.6 0 0 39662957.2 0 18923549.6 0 0 0 41852717.1 0 0 21886628.4 77748685.2 0 0 0 16471342.3 0 0 0 0 19548434.8 0 23301166.3 12223630.2 0 0 0 0 0 56710975.6 0 0 0 0 0 0 0 0 76463561.2 20725055.4 0 0 0 0 0 0 0 0 45673012 19983782.5 0 0 0 0 0 0 0 0 0 75033827.4 0 21254532.5 0 0 0 0 0 27804434.5 0 0 0 0 0 0 0 0 10951734.2 0 0 0 24061012.7 0 32061929.4 0 22636167.9 25114435.4 7375731.2 9620355.8 0 0 0 88252619.9 0 25958381.8 0 27189675.9 0 0 0 796.5848_35.5 - - - - - 796.5848 35.5 4 796.619_36.9 69734877.5 63917027.2 80393964.3 89719758.3 94093220.3 67900885.2 71375265.9 39179148.5 92405462.9 86497528.3 34658544.7 86696911 44689211.2 106925740.3 57018735.4 86937638.4 117402278.5 88542749.7 53767312.9 91385533.1 98655112.6 67867413.7 78239062.9 54063392.2 93160279.8 75213834.8 73367896.4 64925817 67203686.6 66247604.6 101829558.8 73161860.8 61656389.7 86455920.8 171008315.7 60957981.2 40030891.8 86890216 71860473.8 82792112 95712894.5 124917701.9 70602573.5 106883530.9 58190508.2 58848506 69203504.5 76306011.7 87068474.5 68053630.6 74480777.6 93323245.6 63281449.6 67895847.2 69826855.8 61388932.1 90486807.9 70884848.6 69958200.3 94012223.7 58325474.6 51290166.6 68745181.5 85617163.7 0 111166022.1 100231133.8 80754985.8 84613392.4 54923164.9 45344580.4 84013564.2 80671546.5 63686105 85238059.7 83277301 65864865.5 69843793.5 61164252.1 90348990 58132671.7 71607564.2 199000795 0 69406743.2 85548292.8 81435850.3 107851268.4 99825364.3 84210110.2 84740271.6 64781508.5 82293676.7 75983101.5 63414940.5 64198495.2 53337867 64800997.7 61483374.3 72466723.1 82424848.1 79144383 91103060.3 98837463.2 63473409.5 40612321.4 59234187.8 69945205.1 70012350.3 0 96300960.3 72111111.1 84478279.8 76768673.3 66871390 104537939.6 101773617.8 66791767.3 58910728.7 108163565.2 67842304.1 55590143.9 72977255.6 92544131.1 86898874.4 45615912.4 82048371.5 93895288.5 68865747.2 53857497 105325588.6 91766115.2 76379154 66093151.1 91192819.6 75863025.5 80757178.8 0 109014008.8 54820430.6 28396232.4 119113677.8 92588290.5 86722689.7 56819624.7 40324935.2 85599138.4 100855142.4 95058594.9 62102235.8 81492512.6 66945220.5 49857653.8 84497614.8 81567494.1 65230750.9 74606701.4 95229410.8 78022127 39077510 90615217.1 72882364.8 54780212.8 64801674.2 81909745 194201375.2 65180873.9 62098804.5 75588861 79004194.8 88246739.2 49712007 93138010.8 83688204.8 84622788.8 84982605.3 49320117 60281377.4 90373989.3 107281859.3 82109676.7 113563463.3 59659832.6 109368120.5 74829417.9 81184019.8 72263511.6 50534005.9 83610085.6 78840471.6 78888308.8 76593581.7 57490520.8 70913806.8 0 123378196.4 72144114.4 66732989.1 77605486.3 76336574.1 73075630.4 55120661.4 98799313.4 82520037.3 92855251.5 97327401.4 68955082.3 0 94685312.4 42576361.1 53946130.7 58001248.4 135725440.6 75794313 56045892.9 34628785.9 103859573.9 91058432.6 55918991 96512568.9 123791859.5 71932473.1 86689242.8 72856981 69162073.7 78258742.8 83736654.6 32255790.3 89220163 82879688.3 76468582 87259890.3 46978885.5 99151252.2 96447393.3 55242566.5 103837033.1 56768347.1 55661224.8 0 92949029.5 74890110.5 104337960.8 58998873.5 98538519.1 70176483.4 73374335.1 796.619_36.9 C14937;C14966 6beta-(Dimethylamino)-3beta5-dihydroxy-5alpha-pregnan-20-one;17beta-Bis(2-hydroxyethyl)aminoandrost-5-en-3beta-ol 2M+ACN+H;2M+ACN+H Multiple NA;NA 796.619 36.9 4;4 797.0111_60.4 0 0 0 0 0 0 2845749 0 0 0 2772562.9 0 0 1575712.9 1547462.4 2443701.9 0 10584435.3 0 0 0 1861547.8 2096198.6 2901366.8 0 0 0 0 0 2457898.8 0 0 0 0 0 1877819.8 0 0 1652076.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254835.9 0 2976518.4 0 0 3333738.9 0 1332492.9 3666820.4 1242621.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2464732.5 0 1447316 0 0 0 0 0 0 3672553.5 0 0 2358338.2 0 0 0 0 0 0 0 0 0 3014816.8 0 1952398.7 0 0 0 0 1965829.9 9767339.8 0 3577556.1 3293135.7 0 0 2940343.1 0 0 0 0 0 0 0 0 0 0 0 0 1277726.5 0 0 0 0 1852615.5 1084161 0 0 0 0 0 0 0 0 2934327.5 0 0 0 0 0 0 0 3924984.2 0 5462319.4 0 0 0 0 0 0 0 0 0 0 0 0 1650606.9 0 0 702554.2 0 0 0 0 0 1272487.1 0 0 5203684.8 7730886.8 0 0 0 0 936445.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3349412.1 1492625.1 0 2651386.6 1595008.8 0 5229916.2 0 4117788.9 0 0 0 2201540.9 0 0 0 0 0 0 0 0 0 0 1607078.9 5253650.8 2547215.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 797.0111_60.4 C12675 Benzylhydrochlorothiazide 2M+Na Unique NA 797.0111 60.4 4 797.4553_57.1 0 0 4504162.2 5468795.8 2862481.8 5115538.5 3209487.9 3997751.7 5251154 0 3652741.7 1629577.6 0 3317878.3 2336305.1 3873217.6 2592352.7 3422997.8 2681168.4 5005558.3 2429308.1 4426982 5004820.4 3606075.7 4292866.7 8541669.5 7567469.1 0 2104946.7 5446797.6 2598196 4233870.9 3454169.4 237352.9 7183423.5 2970108 3874254.9 3954675.9 2159856.2 0 2151088.1 3755336.7 6011301.1 2985950.1 1993163.3 0 2971325.8 2558635.8 9099521.9 7205263.1 7883738 6010057 5257869.8 7097170.1 0 2910533.8 2394960.1 18836918.5 0 0 3249222.9 0 3977268.8 2634527.8 2756931.1 0 3645596.9 2341832.6 2360537.7 0 2212587.9 0 2573168.6 2140159 3396907.8 6799377.1 0 1624890.6 2369893.8 0 2416217.5 1626837.1 7597475.6 2085690.8 2051866.3 3597939.3 3039602.1 2737250.4 4210890.3 3891704.8 2607682.4 1951679.4 4480321.2 3427370.1 3076525 2555785 4274107.2 5198008.2 4344681.6 6333794 0 3724400.5 4336120.8 8922361.5 1733850.9 0 3142769.5 2693101 2612068.2 2904123.3 3168661 2985340.2 14655759.5 0 2883347.3 2887018.1 2932171.5 2786782.6 2601256.6 2705880.8 2548068.6 14570811.2 3402460.1 3928204.8 2929396.1 2575286.5 8414623.2 2794093 2265868.5 2926179 2838682.2 3161444.4 2879955.6 2534141.7 2500828.9 2934598.9 2566216.8 0 0 16838116.7 0 2715354.5 2682726.8 2632873.8 2476458.3 2841893 4092930.1 0 4982476.6 5954216.1 7715575.3 3841227.2 3596930.3 3157075 0 2711150.3 3136438.2 0 3167719.1 2923129.7 3380222.7 0 3415130.2 2265264.3 3012448 0 0 2416587.8 2433451.6 2331154 0 3107188.1 0 5082054 0 2926247.9 2831839.2 0 2948415.9 0 2909442.7 2497356.2 2415888.7 2917836.3 0 5017549.1 2226429.2 2933833.6 21978007.1 3176736.1 3055264.6 3242689.3 2614064.5 2659270.8 0 3740045.5 4590083.8 0 4890368.2 4493120.2 3735818.4 3661713.7 2556580.5 0 0 2549641 2557707.2 2703220.9 2489808 0 0 2917582.8 0 2325961.8 17435797.5 2373363.7 0 0 0 0 2324707.8 3287735 3660544.9 3577661.5 0 0 0 0 2466662.3 9958637.7 2023326.6 2648499 11843529.5 2916487.1 5399321.5 2286987 9533914.5 2300771.5 2585675.2 10621584 2407681.4 2922846.4 2635230 0 3157640.8 3603712.8 2387142.9 797.4553_57.1 C02673;C09226;C11965 Desacetoxyvindoline;16-Methoxy-23-dihydro-3-hydroxy-N-methyltabersonine;Deacetoxyvindoline;Mitragynine;Avermectin B1b monosaccharide 2M+H;2M+H;M+2ACN+H Multiple NA;InChIKey=LELBFTMXCIIKKX-BVJUKVBNNA-N;NA 797.4553 57.1 4;4;4 797.508_27.5 0 0 0 0 0 0 0 4710751.8 0 0 0 0 1967986.7 4006455.4 0 3075233.7 7736009.9 0 0 7007063.1 0 0 3504662 0 4886713.4 0 0 0 0 1359022.6 12151743.3 3617218.2 0 0 0 0 0 0 4772981.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5581975.1 839933.7 0 3445541.7 0 0 2551787.4 0 0 4166904.9 5595292.7 0 3019685.3 0 0 11093460 0 6906851.8 0 0 0 0 14324718.8 0 3430374.8 5479960.8 0 0 0 5339727.1 0 2771107.6 3510000.2 3201350 0 0 0 6171102.2 5747708.5 1309311.9 0 3124351.5 0 0 0 0 0 0 0 0 3397337.4 0 0 0 0 0 0 0 7259661 3704677.9 0 0 0 0 4238571.4 0 3562220.1 0 4627868.3 0 2077522.9 0 0 3824309.1 0 0 4461465.5 0 0 0 2278808.7 0 0 0 6240681.1 0 0 0 0 5122987.6 17189301.3 0 0 0 0 0 0 0 4178546.8 3207814.1 0 3247519 5200113 9246475.3 3662692.5 1841861.1 0 0 3181282.9 3894732.1 0 0 0 0 0 4404812.2 4338801.6 0 0 0 0 0 0 3779558.6 0 3615365.5 2234355.4 0 6289954 0 5830002.7 4400994.6 19961078 0 11442259.2 3711707.8 0 4315476.4 0 0 0 0 0 0 0 0 283096.8 0 0 0 0 0 0 2257331.2 0 0 5029386.4 0 0 10466794 0 3346360.7 0 3635864.3 5227988.5 7278177.3 9831120.1 0 0 834513.7 2255040.5 0 0 0 6717036.8 1832301.9 3743080.4 0 5987641 9136626.3 0 0 0 0 0 0 1333310.4 0 7364769.9 0 0 0 0 797.508_27.5 - - - - - 797.508 27.5 4 797.5249_45.3 19720858.2 31515881.5 21034320.7 21934039.6 27595708.8 21995371.7 23712930.9 27762805 26924623.2 14647618.4 23417219.6 17657062.3 19444505.6 22369244.4 22938930.2 13802632.3 42440700.9 16187951.5 37388742.7 27689082.1 33664266.7 37694336 20957036.4 32675705.5 20901395.9 26680369.1 28630843.9 37285112.4 28017759.8 26047022 23413734.3 22700822.1 28119367.8 29738261.1 54559740.5 30027462.3 32334055.2 17769183.4 21545152 20312753.8 27599103.5 22013271.5 23657473.9 22301768.1 16269533.1 31182548.2 18464102 31609048 24837811.9 29429342.1 36529064.6 25369102.8 17132669.6 15457228.1 22863143.7 27344986 20265481.6 23655490 29395557.7 23710862.1 27416630.2 32708598.6 30750755.1 26005262.3 16012011.9 30220415.5 21644784.2 20189549.7 25544434.1 22273934.2 35904890.7 59514458.9 25188944.1 26469796.8 20488445.8 27860105.4 25163270.1 29069254.5 19226779.5 30745313.7 21981752.9 18536733 31786255.7 30041481.6 20967137.1 29869403.3 33532205.8 15940486.7 25527234.6 25236317.9 19629153.3 19139548.8 22778912.7 17909297.9 37388123.2 34127971.7 33114857.6 25980662.4 21078558.5 32838651 33209784.3 20184132.3 23420446.6 19143183.5 19906376.2 18192915.5 30405286 23343486.1 28918148.3 31924714.5 27819026 30728382.7 27190591.3 31224183.4 40351060.4 39473792.6 32091323.4 24956974.1 22895293.3 23666041.2 18433325 35199592.3 23539310.2 28325469.3 25289116.2 24716427.5 16961627 22798358.7 39164749.3 26884384.3 19294758.5 19489004.1 26676286.7 22144180.6 18047011.2 19141592.9 20598994.8 57513537.5 30028972 26420261.5 29726343.9 20601687.5 17399215.2 23513780.2 22122101.7 25872120.2 33196989.5 38550269.8 35696874.4 24368690.1 15642404.2 17736457.6 16244666.6 26036768.4 33622232.5 25628772.6 23977987.1 22490116.8 19839955.2 17254665 16576117.7 31913394.7 23812554.7 28401319.8 40715492.4 27538665.6 19621102.8 34718897.1 31596024.1 21789382.2 30752394.6 23553208.8 30368041.1 34240808.1 31999122.2 21679456.2 39333028.5 19045246.2 20250235.4 19779020.2 25592668.2 32378394.4 15449747.6 17976206.6 32686918.8 22464557 31097692.8 16061405.8 20591520.4 17555531.9 18329924.7 27790479.7 33940148.8 25326948 21453469.3 45627743.3 29183685.9 40443066.7 31121950.8 23139316.4 25742851.7 22719414.2 19070500.3 28159454.5 28149600.6 23983135.2 20226669 28531617.7 24824046.3 21150248 24764413.9 21985996.6 30788107.8 30633907.7 37026804.7 19221590.5 29860116.6 28421115.1 26314361.2 22726171.2 26147768.8 26538454 24854819.8 18651124 23148418.7 26930826.9 57398543.2 31647128.2 22191359.7 19299056.7 23252844.6 23194913.7 24220401.3 31861354 55617491.5 22366925.9 19077474.8 28334889.8 28931385.4 27237124.4 20774346.3 22086261.3 19522234.3 28884218 27699264.5 32633131.7 16009158.2 797.5249_45.3 C11313;C13871 Oligomycin C;12-Di-(9Z12Z15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol M+Na;M+Na Multiple NA;NA 797.5249 45.3 4;4 797.5873_35.7 0 0 0 0 17074473.5 18289083.9 7830553.8 0 0 0 6448162.6 0 0 0 0 19179649.2 26356633.4 0 10598142.3 37768383.9 0 0 0 0 0 0 0 0 0 5737995.5 0 0 0 0 0 0 19475931.8 17203638.1 14704599.6 0 0 0 16849064.8 0 0 0 22249712.8 0 0 0 0 0 0 0 0 7204032.7 0 0 20684482.7 0 0 0 0 0 32837882.7 24773652 0 0 0 0 8949257.4 0 0 0 15354740.6 14703342.1 0 0 0 0 7026432.4 0 0 18411542.4 0 19904204.5 0 24421276.3 0 0 0 0 0 0 16004381.5 0 16175921.9 0 9889186.1 13150897.4 0 0 0 0 0 0 0 0 0 36592519.7 0 0 0 0 0 0 23008540.9 0 18944384.8 17264599.5 0 0 0 11047586.7 16792171.8 13633359.7 22181421.2 0 0 24883169.1 0 0 17000105.4 0 0 0 0 1038423.2 0 0 20028243.7 0 0 0 40164631.1 18658522.3 18759848.4 0 17609839.6 0 23726833.2 7928876 0 0 0 19901597.9 10958768.7 0 0 32575758.6 0 15670549 0 11238786 0 32945600.6 0 15929905.1 0 0 0 0 14563171.5 19327624.8 0 0 0 0 0 21064839.1 8690636.9 0 0 13010053.2 0 0 41826666.2 0 0 0 0 0 0 0 21343893.3 0 11793775.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15991786.3 0 0 0 0 0 12413003.8 0 25158943 22136208.7 15367762.1 0 0 0 0 0 0 0 0 0 17084542.8 0 0 0 0 0 0 31284257.8 0 14661349.1 0 12463808 0 13668681.2 0 797.5873_35.7 - - - - - 797.5873 35.7 4 797.6247_36.9 34544994.2 39508299.1 35174353 31242041.4 36593921.8 28841398.7 36855246.9 27474990.6 45481987.3 38331121.8 18435556.8 44371744.7 35232287 53807911.8 35371406.1 32926806.9 31838557.4 37876141.2 26637854 37848726.1 42681070.2 28803654.4 45277672.1 22043444.2 53677164.7 28449644.1 39616459.7 31282118.3 29024832.1 28168956.3 54164721.8 0 28596880.1 41483215 72474930.7 31866041.6 20867922.8 35549682 29475723.2 39891704.1 46586295.1 55606426.9 25835909.5 44263969.2 34911440.1 28652234.1 23820871.4 42373906 19400501.3 36397869.9 40409000.8 38115290.3 32767646.6 34400098.4 31099916.8 25655011.8 43419142.8 38282509.8 31437795.1 44626882.1 39054853 24748872.3 29013350.9 42391404.3 35725728.2 45891336.7 42356091 47445335.8 40952045.6 37825098.1 22862982.8 41310335.4 30793964.3 29001367.9 29720753.8 29779657.6 35895709.2 38522262.1 27620194.7 29971392.3 26592332.3 43086762.4 89272645.4 28914026.3 38662185.4 30864493.5 34558853.6 35883953.9 53039070.6 39711287.2 50320943.4 30217798.6 35723610.8 36287685.2 29288860.3 31342971.7 21243266.6 34871165.5 28750363.7 28665385 36391780.3 37362111.3 38717782.5 57917311.3 24054286.4 24617174.6 30617659 34301259.2 30584410.8 0 46850584.4 42947982.1 35903718 37191912.3 28178421.5 58670892.2 31974753 30766946.4 35053647.2 38250547.1 43497860.7 29930125.8 38068383.6 31422249.6 30259043.7 22790318.8 19371356.1 39778592.3 27490601.6 31012552.1 50655728.1 38303232.1 37643332.6 40720862.8 42620404.8 41374357.5 40606790.2 775693.2 45891817.2 29691617.9 32852538.5 51843242 46386553.5 41409134.9 17507180 34601397.8 35642290.2 46709302.4 27284508.4 42955884.3 22655417.3 28501045.7 18596740.8 38676737.3 39954854.4 28697363 28547196.2 43166455.7 39048997.1 0 47018967.3 30208323.1 23886440 27489119.3 36068634.5 67250548.3 32568887.4 26104250.4 36341999.4 35190797.8 45786176.7 24259805.9 34290998.7 24772389.9 34028113 37771076.2 18718565 0 44910877.6 37710318.6 35747862.1 57727329.3 31215664 43884701.4 30442973.7 39815078.6 44721877.9 26815346.3 49617045.7 39660879.9 42690298.3 36485053.7 24363363.3 34037021.2 28485172.9 64143229.4 46314730.9 44527536.4 33558568.5 33654407.7 37395353 37869089.7 48553571 44682135.2 41241672.4 38720670.6 39323100.1 46813477.7 37514671.9 22802641.4 25589505.5 26553735.5 47986555.1 32804587.7 30451708.8 24780891.9 46558545.7 39964245.3 16735864.8 45204355.7 46049514.1 23446326.4 25506237.4 28768581.3 33360005.7 33280246.2 38262214.3 33733135.6 41876389.3 40328372.1 38066042.5 39860441.7 16885170.2 48691139.6 67454268 23582790.3 42343640.9 42577024.3 25719055.9 34264110.4 52030447.4 36784716.5 49070593.7 20462631 36124592.1 25826471.7 39232428.5 797.6247_36.9 - - - - - 797.6247 36.9 4 797.7425_51.4 0 4767199.3 3678649.8 3801285.9 0 1241057.6 1265932.5 0 1053954.4 437195 1672290.3 0 619742.9 853137.9 852807.7 773316.9 2071005.5 1063620.2 1366498.2 555898.9 1324470.1 1179766.8 1499599.9 1424897.2 1889587.9 3615405.9 3938045.1 3070826 0 1383835.4 1501402.5 1522160.8 1354469.5 1355577.7 3502581.1 0 1567582.5 1112731.4 1349806.5 0 2460201.3 1726571.3 1409712.9 0 0 1573269.4 1632234.9 895362.7 4537275.9 4704934.7 4954685.7 4718928.1 2262406.4 4149111.1 1495845.9 1478122.9 1186141.8 905825.3 1054274.9 1534902.5 2201858.6 1557828.8 1906227.4 1587767.5 1957113.5 4346550.2 992839.7 1646029.3 1742348.8 1063434.6 1381934.6 0 1803355.5 0 3231974.5 1468090.5 0 1772030.6 2192334.1 1837146.7 1085741.2 0 0 1285720.3 1475243.4 1304982 1020121.2 886258.9 1852499.1 1871236 0 676047.7 3047021.2 1114705.2 1215372.8 1656088.2 1519262 4721038.1 4477404.1 5800088.8 5772711.6 4238270.9 3989108.3 0 1664971.1 0 0 1793802.5 1929461.1 0 0 810630 0 1774084.1 1720253.8 0 0 1470674.5 1507984 1583586.9 0 1836893.6 0 4404341.1 0 0 0 737238.7 1474770.7 0 1187481.7 1448548.7 460426.2 0 1398305.1 1343666.2 1143206.1 0 1668986.4 0 0 0 0 0 922141.5 0 0 0 0 5687890.9 4731504.8 2533695.3 2030828.3 1119754.3 859952.5 1311312.1 1401907.4 0 2070114.5 845335 1018649.9 1089445.8 1392387.9 1791528.2 1115819.2 0 1280575.7 0 2054623.8 0 0 1546640.6 1574856.1 4222752.3 3560114.3 0 1648938.4 0 0 1744974.4 1759153.3 0 0 0 1557235.1 1087590.2 0 1757339.2 0 786814.2 0 0 0 0 1334825.4 1474992.2 0 0 5207165.8 5538436 3283338 3505527.3 1079646.3 1705528.1 1216739.5 0 1614144.9 0 1706091.5 1552525.7 1471050.5 1096671.3 1981706.7 0 1242157.6 0 1050537.8 0 1426854.6 1440965.1 0 1776794.4 3955760.1 3610697.5 0 1295524 1199978.5 0 607561.6 0 0 2414607.5 1020442.2 0 0 0 0 0 1423730.6 1253683.7 1090851.6 1348375.9 0 3626368.9 3413389.2 5813281.7 1274011.9 797.7425_51.4 - - - - - 797.7425 51.4 4 797.9744_41.8 0 4746600.6 3474099.7 5600382.9 0 4487258.4 5868970.7 2776323.1 3897540.8 7283062.8 4439188.9 3115383.4 5850453.4 8576648.6 2145257.2 0 0 0 4004531.6 3589983.1 3903385.2 3285393.6 3281912.6 3468290.3 3076840.9 5307188.5 0 8819179.5 6859517.9 0 0 2559528.7 3772522.6 3199934.5 4785660.6 0 2760977.5 5051731.1 3515907.9 2024652.1 3793642.8 2321317.4 4516743.2 4000121.5 2967772.8 1648829.2 0 0 0 2027513.7 0 910996 1948124.1 1735162.8 7102156 2542299.7 6350723.9 8461825.4 0 4694573 5259809.3 6248554.5 4032907.5 6949894.5 4826050.9 4196978.4 3886047.5 2743549 2868506.6 2776079.3 6757245.1 3516100.7 6294670.8 0 2869191.9 1190518.6 0 5112721.1 2441715.7 4107511.5 4651490.5 3772940.6 4265869.2 2220320.8 4347812.9 3879740.3 3758532 2365958.9 4331116.9 3448280.7 4354404.3 3614760.7 7327221.6 0 3361205.4 4184518.5 2182775.6 2555523.1 4066038.3 5851322.1 0 7924334 0 4460162.6 3195379.6 3176710.6 3658794.1 5890483.4 0 0 3552320.2 3183533.1 4855476.8 5393867.3 4966102.6 3795247.9 4119455.1 2607018.9 2636308.8 3549198.8 2311042.3 3415880.8 3353556.4 2682501.9 4511175.9 0 9274609.4 3713220.3 3047201.6 5195168.9 2594949.9 3112358.1 6307138.6 5850327.2 5048715.2 0 0 0 3441216.8 1178539.1 5093166.1 5097013.4 0 2753888.8 2346567.7 0 2879020.2 2993575.8 2396891.1 0 0 0 4607421.9 3836273.7 6958093.4 5136211.7 2050956.1 2058366.3 3048554.1 2084069.8 4236489.3 3153285.6 0 4899554.6 3150659.9 6146176.9 4659531.7 2973324.9 7297066.1 2569287.7 3527984.9 7181816.1 6388944.4 2321022 0 3698321.5 0 2404414.3 5290218.8 4433047.9 7816836.1 7690052.2 3315642.9 5096562 0 4236467.9 3901499.5 7651331 2878053.6 4115896.7 3126170.3 3072669 0 5389676.3 4013716.9 2925755.5 2965802.1 2692704.8 0 2125222.5 1594636.6 2336549.7 3347296.1 0 5596999.3 4236336.5 2672640.4 3685745.1 7652337 7732923.7 3861433 4692930 4943176.7 3635398.9 2585775.8 2904339.1 4560501.5 4785013.9 4035898.9 7303243.7 3518027.8 3891238.2 4622611.9 3365871.1 4132481.2 5464846.2 0 3201706.8 2700675.2 2632208 3758750.7 4282656 3624572.1 2679133.8 0 2824042.6 6497630.9 4662938.3 0 0 3791275.7 10574271.4 2674760.4 3548207.1 0 0 3040493.1 797.9744_41.8 - - - - - 797.9744 41.8 4 798.4169_57.1 4770572.5 16597129.6 16920068.9 21617358.2 11716535.7 12651537.4 9825864 11303364.1 11509459.1 11092184.3 9672026.9 10308091.3 7865574.8 10644873.2 10189876.1 8529758.1 10400185.9 13170022.3 10483444.4 13076809.5 9376296.9 10471279.6 12319381.3 7494650.7 17532883.5 18110693.8 17300905.1 13905836.6 10633230.9 13135385.5 9177495.5 9289230.5 8333349.2 9127162.6 10397392.6 9717592 10640157.1 8448458 9888471.1 8105638.6 9464557 14828060 10265988.7 7726688.7 10895104.2 8761358.5 7836505.9 10947343 19200113.1 15092528.7 18724495.8 21470179.3 18237423.2 20477067 9696552.5 11889991.1 9100712.7 6372673.6 11422625.3 11119828 10298077.6 9836880.1 8703630.8 14109845.8 13488449.2 12633724.3 13220174.3 12754708.5 12291253.9 12297226.8 10041161.9 12128787.8 12287105.2 9276226.7 14683050.4 21909413.5 12200667.5 7761020.4 10086415.5 10055645.6 9741508.8 9471386.8 13899769.4 9756214.5 9891592.8 9585598.9 7129584.7 8487680.7 9647534.9 12952834 9118166.8 6867027.3 13264038.4 11686596 8239914.1 6249233.2 12106157 11661228.6 11893997 14205731.7 14801716.9 14428251.6 15076590.9 11198375.9 8786888.3 10275905.3 7776802.9 8540044.5 9180547.1 11908639.7 10508305.4 11168546.4 8937333.9 10081235 11836990.5 8928548.2 11373688.5 11223615.4 11215564.8 8601384.6 8452120.6 9840322.5 10514274.8 15471369.4 8786691 10907721.5 27478877.4 10661745.4 8562389.7 11313090.8 9761618.5 10351205.5 12823489.6 10938315.6 10940281.1 10265917.7 10441765.3 0 9665222.1 12003150.2 12853810.4 9297707.6 11204600.7 10607565.7 10133253.4 10734897.8 19068287.1 19575835.3 22013607.4 16261477.8 26006117.7 11427402.1 11021110.8 9074254.4 6632709.9 14084733.3 11031235.7 12191142.9 10246701.8 9822743.3 11985623.1 10495032.6 12003141.7 13574912.7 13081546.6 12010463 9523764.4 11664403.1 10261123.1 10323423.3 9822044.3 9331388.8 11220607.3 17372559 13575572.1 8341309.4 8529641.8 9413672 7869123.9 10146263.2 0 12924646.2 9748830.8 10762337.2 9729987.2 11821999.6 9337896.9 11607205.9 9583813.6 9948864.6 10767033.7 8644953.7 9205701.7 9667737.4 10894598.3 9814096.6 19062498.8 24454986.5 14280494.9 17833897.4 15963271.8 23071967.1 10709170.9 11047447.8 15736569.4 8778022.9 14151901.1 9124220.4 11379162.5 8698180.2 8705527.5 11734161 19004632 10315727.5 10323063.3 8560676.7 10366625.1 11526178.4 8957623.5 15038184.9 9363402 11091977.6 14083117.1 17361939.2 5473449.6 11445428.5 8564293.2 10598917.9 10878157.5 12973935.2 8380899.9 11740194 8955447 9014970.6 0 11065353.8 7716947.8 10919229.2 9949538.7 11686262.2 7144598.9 12776327.5 7468507.9 17080602.4 13448272.8 11208086 7488105.3 798.4169_57.1 - - - - - 798.4169 57.1 4 798.4764_41.8 1911798.2 0 0 0 0 0 0 0 10730280 0 0 4923475.6 1939372.6 0 0 0 0 0 0 0 0 0 12442536.9 0 0 0 0 15347436.8 0 0 0 0 0 0 0 0 0 3320610.6 0 0 0 0 4526969.6 0 5325459.9 0 0 0 0 0 0 0 0 0 6213118.5 0 8950976.8 0 0 12779405.9 7657623 0 0 0 0 0 3960814.5 0 0 0 0 0 0 0 0 0 0 12965018.7 0 7719240.9 0 0 0 0 0 0 16425515.9 0 0 8963389.9 9668083.5 0 7290940 0 0 0 0 0 0 0 0 0 0 0 0 0 4557265.7 7996883.4 0 0 0 0 0 7742060.2 0 5834496.3 0 0 4047310.4 6711868.4 3787068.5 0 0 0 4771031.6 0 8788984 0 0 11176685.8 0 0 0 0 6964560.6 0 0 0 4918983.6 0 6874195.7 0 0 0 0 0 0 53071340.6 0 0 0 0 9975107.6 0 0 5864133.5 0 0 0 0 0 1133268.1 0 9869850.2 0 13731667.7 9578610.7 0 0 1402352.6 0 5316342.6 0 0 0 0 0 0 0 0 0 17877621.7 4967361 8087809.1 0 5777188 11662865.4 8259732.4 0 4488249.6 0 0 2245890.8 0 0 0 0 0 0 0 0 0 0 0 9035580.3 4944877.7 0 0 12303062.7 0 1548805.1 5517561.1 0 0 0 0 15853532.1 11539489.7 0 13513125 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9075184.6 0 0 0 0 0 0 0 0 0 0 798.4764_41.8 C08955;C15000;C15171;C15320;C15644;C20004 beta-Hederin;17beta-(Benzoyloxy)-B-norandrost-4-en-3-one;17beta-Hydroxyestr-4-en-3-one benzoate;Nandrolone benzoate;21-Fluoro-11beta17-dihydroxy-6alpha-methylpregn-4-ene-320-dione;21-Fluoro-11beta17-dihydroxy-6alpha-methylprogesterone;GW 0791;Gambierol M+ACN+Na;2M+ACN+H;2M+ACN+H;2M+ACN+H;2M+ACN+H;M+ACN+H Multiple NA;NA;NA;NA;NA;NA 798.4764 41.8 4;4;4;4;4;4 798.5054_55.8 3827396.9 0 0 0 4494289.5 9465853.9 6624009.7 12431763.9 6463418.7 9687503.4 5594350.7 7375486 4261559.8 12604659 0 5039482.6 5597585.1 6081140.2 5569424.5 5176596.1 7948694.9 6812645.1 5103444.3 0 6760899.2 0 0 0 5887394.5 7762459.1 6685441.9 7322596.9 0 6511390.4 0 7796167.5 8145449.5 6764218.9 7129417.1 10564331.2 8096804.6 4601440.3 8703341.8 10999153.4 6005892.6 8934726.3 6125755 6111748.5 0 0 0 0 0 0 5683738.8 0 4879168.8 11305879.8 9252697.6 7679359.8 12608816 3540881.1 8343037.9 6064977.5 7851175.7 7793733.6 6475483.1 6677769 7772699.4 9793048.4 0 4365846.9 7506223.5 7213096.8 0 0 6123753.1 7724525.7 3702147.9 6269486.4 0 8053191.7 11158280.1 5603578.4 7756369.4 6140783.3 7828989 7922607.5 6919163.3 3115436.1 7248553.4 0 4573970.3 0 7806715.2 5399730.9 8378070.6 0 0 0 0 5221787.4 0 8085977.6 10358784.2 8833090.3 7819804.2 6520781.6 10930074.1 4876152.3 6614247.3 5993863.2 7540304.5 9314055.6 0 11722527.6 0 6280685.9 4954879.3 6009512.6 3732975.6 8487924.2 7753282 0 7969899.8 3867074.8 0 9089752.4 0 5806596.9 5386569.2 0 0 5509228.5 8769726.7 6235854.8 8365456 0 5872189.5 5974054 5550644.8 7162311.8 11486938 0 0 6128502.4 0 0 0 0 0 0 5353409.6 0 0 6360386.1 7502907.4 7447806.4 0 7953437 9540226.9 3855894.8 0 0 0 8411498.3 9832299.1 6376852.2 8123489.5 3803967.5 6754728.5 3803737.2 6679805.3 0 0 0 0 0 0 8366328.7 0 0 6992711.4 7482152.7 0 10215481.2 9080116.8 5290168.2 5188769.7 10616654.7 6740229.9 8749482.2 6800305.2 10071402.9 3420169.4 6636179.5 0 0 0 0 0 0 4996513.7 7234872.9 0 8656942 7881923.9 6488871.5 10176058.6 0 5513288.3 7926370.1 7757234.7 6938148.3 6989121.8 10871340 10459332.4 8560283.5 5813503 0 6246838 8531423.5 0 0 6489435.1 8625119.5 5722540.8 0 0 3458982.5 6766147.4 6112570.4 3243282.7 0 0 4844105.5 6504218.3 5796148.3 0 0 0 0 12557532.8 0 0 0 0 798.5054_55.8 C18139;C18140 2233456-Heptabromodiphenyl ether;1235-Tetrabromo-4-(235-tribromophenoxy)-benzene;BDE 175;2234456-Heptabromodiphenyl ether;1235-Tetrabromo-4-(245-tribromophenoxy)-benzene;BDE 183 M+2ACN+H;M+2ACN+H Multiple NA;InChIKey=ILPSCQCLBHQUEM-UHFFFAOYSA-N 798.5054 55.8 4;4 798.5401_45.6 2740303.6 0 0 0 11818069.4 0 0 36574933.5 9498194.8 7804048.9 0 0 6021374.6 29243193.6 31730920.7 5757583.9 7428493.7 23297050.7 17684489.9 8329334.8 21239866.1 6489439.2 0 0 14507709.7 0 0 32971585.3 6992684.9 20707437.4 17878791.3 29705836.3 28654996 16680850.2 50740756.3 0 0 2571582.1 11233028.9 18262969.5 5232204 3037845.3 20378191.3 29058953.9 0 13573367.7 9801083.6 19147624 0 0 0 0 0 0 0 11414086.3 8807885.3 21648576.8 11236422.3 11021595.4 6972500.3 4317767.5 7660498.3 0 11117234.8 12930718 0 10037040.7 0 19071405.4 65390267.4 11494256.4 0 10524169.7 0 0 10345708.3 0 8742083.9 7702746.1 0 12327221.1 16497177.9 8170231.1 12855010.5 9335348.6 12246846.2 10275623.1 14101856.4 8545126.8 0 77073344 6495082.8 13601499.6 8272672.7 14635277 7032334.9 0 0 0 0 0 0 0 12143436.9 9656021.8 3625843.1 9685930.8 16964954.1 14898191.8 8350111.9 21722548.3 14954180.8 17758309 30644942.1 13771256.4 0 0 5962616.1 3941245.7 4954420.6 0 7906758.5 0 1496429.5 6904478 0 12438683.7 0 14916778.3 7914392.8 24040412.9 0 17317605.6 0 0 11600650.1 0 0 5798351.9 5194811.9 8379035.1 27161089.1 40265715.9 23209794.7 18288809.6 0 0 51643363.1 0 0 0 0 44739730.3 0 0 22498335.4 6736213.8 19185711.4 7045228.9 15363224.3 1593963.1 73035947.1 0 0 0 0 10811635.1 0 9862389.8 10669294 1463375.1 11659933.2 0 0 0 23599974.9 15474261.7 18656947.1 0 18125323.1 0 5111671.9 5490460.7 18538282.3 0 0 0 3002128.5 0 9416146.7 0 12171099.5 13807338.4 7142503.2 8081776.7 0 0 0 0 0 0 13346809.4 8817259.1 0 13182378.6 11945350.4 7001449.7 0 99322955.4 8677562.4 8342983.5 0 11564949.3 11383852.3 12477576.5 0 11242771.4 11831076.8 0 10283932.5 13268848.2 0 0 11674356.2 19567140 0 14014972.2 17095411.1 9315000.7 11140016.3 18242632.5 12672074.6 11681715.5 0 7375840.2 0 14863372 16207763.6 14592970 18949071.9 11546317.1 17299110.2 0 0 0 13254676.2 798.5401_45.6 - - - - - 798.5401 45.6 4 798.5995_36.1 10249042.5 48311141 0 0 18229331.6 14613246.2 18549361 13332690.3 10151306.5 0 0 0 12560077.5 14987744.2 16812051.7 15628609.1 12715359 16090684.5 0 8984118.5 0 0 16360678.3 0 17728998.9 0 0 0 0 0 17894889.7 12827778.5 0 0 17734552.2 0 0 14929273.4 19754009.2 13484960.3 17027456.1 18432982 8432771.1 16019563.9 0 14795343.3 14141948.6 18841365 206644680.1 206521456.7 63953686.5 0 263233771.8 0 12819906.2 16092250.9 17602105.5 14510345.2 25269173.4 0 16680770.6 5477330.7 15670935.6 14442981.3 20887574.9 26192727.3 21144993.8 0 26762328.3 16942866.7 0 23115553.9 0 7245607.3 0 0 23353632.7 0 8335843.4 13218575.2 0 17479475.4 31817414.5 26941033.7 14798078.1 20516475.2 13361397.6 13871809.8 0 19100893.8 23943267.8 0 0 11654842.6 28689079.2 15429077.6 18966018.8 0 0 0 83636993 0 0 0 15986152.9 8070860.8 22481209.7 17727792.1 24324869.5 15900129.7 24417933.9 18491976.5 33811982.4 28389551.8 0 9298544.6 0 0 21147290.1 28095379 20743146.4 0 33603941 0 12474092.9 20014675.3 18881208.9 40330678 0 13453838.2 42476792.8 0 0 10559981.6 0 0 15667306.5 6426113.3 0 20533216.7 16040541.9 30919603 12794912.6 44496355 28762782.5 24913378.6 0 0 74656556.9 0 129751582.3 0 7348127.3 0 11483437.3 16726348 21028004 14943283.7 12925503.9 16923792.6 17819839 10478491.4 0 8021686.6 0 22764853.4 11709949.1 21945760.9 0 17410251.4 16952238.8 7418932.7 11571811.5 0 222152183 0 0 14094515.3 12526746.7 15024162.3 0 0 16457228.1 0 16860344.1 10481505.7 18706542.2 10354494.5 13491595.5 12774829.3 14749775.1 10883144.2 10019022.6 12356460.4 17778158 19145858 0 185329857.5 68780677.9 0 0 277957569.7 15943637.8 18581183.7 0 18221143.5 15247034.6 14751481.8 12269409.9 0 0 13524264.4 26626354.6 18067004.9 19464949.4 13538182.8 20633791.4 0 10974292.4 20264186.5 15489641.4 17248215.1 0 0 13852042.6 22637803 0 17626790.4 21337697.4 0 0 0 13480304.6 23025827.2 17745742.6 13505624.6 20844576.6 25652104.2 0 22719540 18122441.7 26310408.3 0 0 0 0 0 798.5995_36.1 - - - - - 798.5995 36.1 4 798.6274_36.8 5178543.9 0 0 0 0 0 0 0 6841230.3 14716997.6 0 17820193.7 0 0 28189796.5 0 13637109.7 0 0 6460345.7 19551546.1 14223425.9 19160045.4 0 0 0 0 0 10981251.9 0 0 23789392.9 0 19415366.2 0 0 0 0 0 0 22485723.6 29898206.1 5558693.5 0 13787972.2 16873200.5 0 18983441.5 0 0 0 0 0 0 16282369.5 0 0 0 0 12910043.3 0 0 0 21959968.8 25464387.3 0 22003497.7 18086031.9 30888798.9 0 0 0 9725146.8 0 0 0 0 10430957 0 12316919.8 0 0 0 0 0 0 8608110.3 12892549.8 15489555.9 0 0 0 0 11998365.2 29225512.4 19952468 20276948.6 0 0 0 0 0 0 0 0 0 0 0 23176567.3 0 15065262.2 0 0 0 0 5698007 0 0 25071616.9 0 0 0 0 0 13528635.2 0 20351825.7 0 0 0 0 0 0 0 0 0 0 4810216 0 0 0 0 0 0 24348105.7 0 0 0 0 0 0 0 0 0 0 0 0 27496007.6 0 0 0 0 0 0 0 13984686.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13237116.1 0 13827905.1 0 0 0 0 0 0 0 0 0 0 25002455.2 0 0 0 0 0 0 0 14611803.9 0 0 0 0 9950601.6 0 0 16418779 13878945.4 0 17787126.7 27333602.3 0 0 13876640.9 0 21672212 15334183.2 20301361 0 0 0 0 0 554538.2 0 0 13888131.4 17814250.8 0 0 0 0 0 0 0 0 0 0 28020732.1 0 0 0 0 798.6274_36.8 C18100;C18101;C18102 123478-Hexachlorodibenzodioxin;123478-Hexachlorodibenzo-p-dioxin;123478-HxCDD;PCDD 66;123678-Hexachlorodibenzodioxin;123678-Hexachlorodibenzo-p-dioxin;123678-HxCDD;PCDD 67;123789-Hexachlorodibenzodioxin;123789-Hexachlorodibenzo-p-dioxin;123789-HxCDD;PCDD 70 2M+Na;2M+Na;2M+Na Multiple NA;NA;NA 798.6274 36.8 4;4;4 798.8708_64.7 6134737.1 0 0 0 1190324.1 3050070.9 0 4723413.5 0 8112274.7 2476577.2 2311734.3 7432379.1 2457192.3 3583826.8 1192265.2 7307474.8 0 0 0 4854108.6 7226208.4 4087521.5 7042300.2 0 0 125862.3 4302939.7 0 0 0 0 0 3289849.1 0 5294693.3 0 0 3032785.4 0 0 4766492.3 3772370.1 0 0 11598698.8 0 6229022 1766824.6 0 0 0 0 0 0 1751860 0 0 0 4690023.3 0 0 3564878.7 0 3599648.4 0 0 0 0 0 0 0 0 0 0 0 3399509.9 0 0 0 0 0 0 0 0 0 0 0 0 0 3722908 7625392.1 7270586.5 0 5935501.1 4594346.1 0 0 0 0 0 0 0 2213852.5 0 1199829.8 0 0 0 0 0 5390076.5 0 0 1544893.7 5700176.5 0 2684488.7 8402423.8 5614206 0 0 0 0 0 0 0 6751918.4 4638223.4 5343433.9 3734256.5 0 0 0 0 2588533.4 6176744.5 0 4094295.9 0 58504.5 6112220.9 6283517.7 0 0 0 2866129.3 0 0 0 0 716768.7 5329601.9 2652682 0 3273643.3 0 1720516.1 1380914 0 3061388.3 3595196.9 4704386.9 5637914.7 6028274.5 0 0 4652477.3 0 2394687 4604794.1 4301120.3 4385930.1 11060975.3 0 0 0 0 0 0 0 6959605.8 6049337.4 0 0 0 2683166.6 3952640.4 2858662.4 0 13372472.6 0 2372451.7 0 0 5207292.5 0 0 0 0 0 0 0 3776550.8 4300631.7 0 3085427.7 0 0 0 0 2691371.7 0 0 0 0 0 13479213.6 7600604.6 0 0 0 5509942.9 8547930.5 0 4281193.5 3012217.8 4685038.2 5770358.8 0 0 0 2420128.3 2046481.7 0 0 4035085.2 2141072.7 0 0 0 0 7668482.4 0 0 0 0 798.8708_64.7 - - - - - 798.8708 64.7 4 798.9803_41.7 4312905.2 0 1956330 0 0 4500290.4 2870235.4 2687983.2 4094478.9 3619313.9 0 2620163.2 0 3880054.4 2959127.4 0 0 0 4891865.3 3589356 0 4267788.3 2362136.7 2793801.4 2793610.1 0 0 6158164.3 4794014 0 0 2677028.7 7367087.9 3633431.9 4890538.3 0 3414350.3 4728707.5 2600888.9 10802810.4 3353370.6 0 4151808.4 0 2497093.8 3111664 0 1809110.9 2008603.8 0 1266092.4 0 0 2979723.1 5686808.9 1816783.6 6615181.5 8532930.5 0 5835315.8 4558047.2 5307607.5 2693955.4 4663111.7 3936281.1 3582001 3512224.8 2018383.2 1581254.6 1986956 6968441 2445662.5 4573684.9 0 3701913.4 2384924.2 2354543.2 5788179.3 0 2798702 0 2752104.8 2900800.7 4112112.7 2805203.5 2925827.1 2516973 0 3942851.3 1786963.5 3713257.5 1955049.1 5778181.8 0 0 0 3264533.5 2209215.2 0 0 2249756.1 8923314.8 2717173.2 3276802.6 3464552.2 3951907.6 3257678.8 4385142.2 0 5493624.8 4131500.4 3318433.4 3276824.4 3465318 2963256 3004550.9 2757549.4 0 3510444.8 4632069.4 0 3434481.3 2549124.3 0 3186576.3 0 6608468.3 2563374 3149617.7 3164756.1 3209183.3 3117161.5 4004331.4 3886223.3 3322260.8 0 0 0 2565779.4 0 11737612.1 2748384.9 0 0 1881876.3 0 0 3288299 0 0 2294203.7 0 0 3579682.3 6106232.3 4773249.3 1972591.2 1358984.6 2539987.1 1599058.7 3164701.6 1387957.3 3714429.7 5467408.1 3633687.1 5771165.1 3516564.4 1919994.9 5877206.1 1602720.1 4232807.7 5983311.2 5660797.7 0 0 0 0 2277353.5 3200539.3 3528454.6 7861505.8 8203467.8 2767313.1 3928758.5 0 3640266.2 3658716.5 7277425.8 2925123.1 3513066.3 3195411.3 3196453.7 2617537.3 0 3140960.4 2562817 3679994.8 2576675.8 0 0 0 0 3826497.3 2263645.5 6614048.2 3642537.4 0 2121613 6321256.7 3299214.6 3848240.7 3713172.4 8134620.9 2143343.8 2681156.7 1862694.9 4197762.9 3148364.9 3356422.6 7822508.6 2817249.6 3707032 2465889.9 0 3933577.8 5116788.8 1235999 1984887.8 0 3974046.3 2595571.4 5361360.9 3074218.5 0 0 2076451.8 4505600.8 5084114.2 1825608.2 2721200.5 3830919.9 0 2540495.4 0 0 0 0 798.9803_41.7 - - - - - 798.9803 41.7 4 799.3776_66.2 0 0 0 1273659.3 0 2109181.7 461646.4 0 2078556.6 11944539 0 0 0 1582150.3 757038.2 0 1750202.4 0 0 1198577.5 1146124.6 14949431.9 0 1722143 5044167.7 0 0 0 0 0 11023725.8 2438568.6 16209854.6 0 1579770.2 0 0 4804772.1 0 0 8531374 45934 0 0 0 0 1619497.2 0 0 0 0 0 0 0 0 0 0 3107861.1 0 0 0 0 10547612.4 2844236.9 0 7033412.8 0 601248.3 0 0 0 0 0 2420339 0 0 3499998.2 0 0 0 9880800.1 1204567.1 0 1223730.8 2167294.6 0 0 0 0 0 4124204.6 0 0 0 0 0 0 0 0 0 0 0 0 2946868.6 0 1991450.7 0 4093679.3 2418290.9 7547730.4 0 0 0 0 21584229 0 0 0 0 1834874.3 929120.8 0 1323210.2 0 0 0 1743672.3 1917715.6 753295.4 0 1351990.4 1938173 0 0 8467381.2 0 0 0 1774237.4 0 0 1960968.3 721142.9 2992066.9 4795459.4 1972878.9 0 0 0 0 0 0 0 2226179.9 20602734.3 0 0 2167106.8 1381200.4 0 1960109.6 1102814.4 0 4511602.5 0 0 2412764.6 6625667.1 1351750.6 0 3441207.9 0 0 0 0 5274610.6 0 0 2579779.8 0 0 0 0 0 0 0 0 1426830.7 0 0 0 2192383.1 15746970.2 0 0 2092465.7 0 0 0 0 0 0 3605667.6 0 0 0 0 0 0 0 0 824842.8 7343810.6 662136.4 2463853 0 0 1959055.1 0 6314130.7 0 0 0 0 16813399.7 0 0 9572823.9 0 0 0 0 722762.4 1518825.5 0 164416.5 0 3849894.1 14723363.4 1192534.3 1210671.9 423944.5 4061176.6 0 0 0 0 799.3776_66.2 - - - - - 799.3776 66.2 4 799.452_56.1 0 4408782.9 2829776.1 3103291 8853078.9 1754539.9 0 0 0 0 0 0 0 0 0 0 0 1688351.9 0 0 0 0 0 0 0 2961328.5 0 7629957.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2736254.6 2783807.1 4476332.8 5755836.8 4581823.6 2162115.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3642656.7 3531371.8 0 0 0 0 0 0 0 0 0 1054723 0 0 0 978802.1 0 0 0 4907344.4 0 0 0 3002921.9 3037419.2 5113845.6 4212911.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2047989.8 0 3718129.9 0 5925154 0 0 0 0 0 0 0 0 0 0 0 6900561.1 0 0 0 0 0 0 0 2987224.2 0 3475389.9 4094533 2120689.9 0 0 0 0 0 0 0 1592105.3 0 0 0 0 0 0 0 0 0 0 0 0 0 3439215.5 2644176.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1556750.7 0 0 0 0 0 9083119.2 0 0 3184792.7 4524314.6 1713384.3 2573566.2 0 0 0 0 0 0 0 0 0 0 1953636.6 0 0 0 0 0 0 0 0 0 3429371.8 4197765.9 0 0 0 0 0 0 0 1873308.3 0 0 0 0 0 0 0 0 0 0 0 3069450.6 3223792.1 5556865.3 0 799.452_56.1 C11721;C14060;C17544 Candoxatrilat;Leucomycin A7;Chikusetsusaponin Ia 2M+H;M+ACN+H;M+2Na-H Multiple NA;NA;InChIKey=DGSOBIYFLJXVQZ-UHFFFAOYNA-N 799.452 56.1 4;4;4 799.4829_41.9 0 0 0 280728725.5 0 0 8353552 0 7821185.1 0 0 0 0 0 0 0 0 0 0 0 7050014.5 0 0 0 10320243.2 0 0 9020713.6 6757921.9 0 0 0 0 0 9285316.8 0 9053701.9 0 0 0 0 0 0 7935114.1 0 0 0 0 0 0 0 0 0 0 0 0 34061426.8 13554306 0 0 11822391.1 0 17588880.3 0 0 0 11146975.3 0 27211756 0 14028497.3 0 12280808.2 0 0 0 0 12017807.5 0 11022088.3 0 9023033.4 0 0 0 11682586 0 0 0 0 11430603.3 0 16008042.8 0 0 0 0 0 0 0 0 0 0 0 0 0 13249906.6 0 0 0 0 0 0 0 0 5359061.7 0 0 0 0 0 0 0 0 0 0 33350942.1 0 0 3040713.4 0 0 0 0 3596577.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6234750.2 2494255.6 0 0 0 0 11778881.8 0 0 5773796.2 0 0 0 0 0 0 7899123.3 8208860 2010259.7 209026593.7 0 0 0 0 0 5544425 4058103.8 4099353.2 0 0 0 8812052.3 0 5500187.6 0 0 0 0 0 0 0 234405.7 0 0 0 0 263474716.5 0 0 0 0 0 0 0 442889.6 0 0 0 3533742.3 0 0 0 673819.6 0 0 3062215.5 0 0 0 0 0 0 0 0 0 0 0 5171056 0 0 0 0 357748.5 0 0 0 8283153 0 0 0 0 0 0 799.4829_41.9 C08985 Thalicoside A M+H Unique NA 799.4829 41.9 3 799.5444_44.1 0 0 0 0 8484768.1 1811763.6 0 9497235.7 5462574.3 3230586.9 0 5192707.7 7073443.5 5316192.3 15853063.1 1964200 12371545.5 13265431.5 20095829.1 2388079.4 3569166.5 5056447.1 14195405.8 0 7746428.5 0 0 48636916.4 6547354.5 0 5471254.8 10736462.5 0 7209436 5321244.9 0 8701521 4759321.6 9808743.6 6391092.1 5448316.2 3567777.6 14642674.6 10927526.5 5191305 4077997 7098568.1 13733093.9 0 0 0 0 0 0 10090870.9 9534561.4 6672434.8 3511440.3 3654792.6 3269451.5 11348261.1 0 10462384 6311299.3 7389642.8 6624057.2 6880495.8 6237830.6 7314621.1 10130891.3 0 9516884.9 4120470.5 6590882.6 0 0 14386063.2 5321141.9 10072618.6 4416020.6 53321030 6496300 8491712.8 7326836.2 6446280.1 3131871.1 8212090.1 4370323.3 6181001.7 4000960.4 11055123.5 10484305.2 0 4725978.5 11517559.7 10820993.8 10195914.3 0 0 0 0 0 0 1109458.6 1329730.1 4364780.3 1468221.2 13804642.1 4669667.1 10151396.2 15940617.5 21319556.5 14924503.6 4655709.3 20810557.3 2787489.1 7697345 10505638.7 17360390.8 3090899.1 6489658.3 21854820.4 5324115.8 0 2829983.4 14706155.5 0 5331341.6 9161110.2 7360037.6 15408751.2 10500201.6 0 17352755.7 3933849.9 0 2588558.8 0 2373853.9 1740897.7 1901769.3 5993149 14399550.1 9348831.2 2925115.2 8844712 0 0 0 0 0 0 0 0 0 0 6512190.8 5386884.1 8526211.6 6539831.7 7279527.4 5114339.8 0 0 0 6749537.6 5668336.5 7039796.8 50756543.2 6391292.5 6181663.8 5834043 5943659.7 0 0 0 26463002.2 11329364.9 6047232.3 0 8971342.9 7830247.1 6689198.9 5602730 9838084.6 0 8090981.8 5736221.4 5844026.4 0 0 6291631 8169900.8 7822204.3 12288842.3 6859376.6 0 0 0 0 0 0 10788703.2 7555396.2 4029884.1 8486450.5 4509833.4 0 9956404.9 0 4347522.7 3974638.8 0 6727160 9283292.3 4304136.9 0 4970111.8 5855323.7 0 7201193.7 8013529.2 0 0 7507178.3 8453843.4 0 10237798.1 6749625.8 7454240.4 6452352 6234298.4 6886280.5 6157911.7 0 5412652.5 11240153.9 17943834.4 51226500.6 7425381.9 0 11043159.6 8081598.3 0 0 0 5549076 799.5444_44.1 - - - - - 799.5444 44.1 4 799.5674_33.3 0 72795442.9 43517043.4 541421584.8 0 0 0 0 0 0 101155049.3 0 0 0 0 0 0 0 113226842.6 0 0 0 0 122008670 0 121690525.6 104386858.8 72612094.9 0 107707996.7 0 0 58145548.8 0 0 89745214.9 52453138.9 0 0 0 0 0 0 0 0 0 0 0 97150822.9 53019129 38934959 67817891 54524808.7 285711440.4 0 0 0 0 0 0 0 46527444.3 0 0 0 0 0 0 0 0 38872554.7 0 0 0 320237886.3 150880670.6 0 0 0 0 40832754.9 0 0 0 0 0 0 0 0 0 0 23336859 0 0 0 0 0 52473487.1 194653994.8 24254680.7 49984844.4 155873764.6 222509631.2 33515373.2 0 0 0 0 0 0 0 0 0 0 70464510.2 0 72579302.7 67794520.4 0 0 0 86197861 0 87182673.4 0 0 0 0 54490907.8 0 0 45807903.5 0 0 0 61318986.2 0 27544449.7 0 0 0 0 0 0 0 0 600077983.2 158547907.6 51148602.1 75512659.3 92584815.8 151193434.5 0 56781818.2 0 0 0 0 0 0 0 0 61305481.7 0 48276483.6 0 0 0 67280493.2 0 0 0 0 154753270.1 404651750.5 78865617.1 28219420.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313972233.4 321973315.9 22312100 45903241.4 394656908.3 112904318.7 0 0 0 0 0 0 0 33738537.9 0 0 0 0 0 0 0 0 0 0 0 0 359405666.6 256935464.5 0 0 57631516.2 0 0 0 0 0 0 0 0 0 0 0 52317262.5 0 0 0 0 144761622.6 50106547.4 19991777.2 0 799.5674_33.3 C15861 1-Hydroxy-gamma-carotene glucoside M+2ACN+H Unique NA 799.5674 33.3 4 799.6029_36.1 8196678.8 16870464.4 87347884.2 0 4553174.9 5836405 9772724.2 7534000.4 4147536.5 0 0 0 0 0 0 0 0 0 0 8019154.6 0 0 9535117.9 0 4901838.3 93250461.1 0 0 0 0 7063967.2 3976995.8 0 0 5681272 0 0 4514819.4 9679943.6 5855907.5 0 0 10156121.5 7228294.8 0 6986696.1 5216131 11259401.5 92662315.3 0 0 0 0 0 11962524.7 0 0 0 16585021.2 0 17763995 0 3298842 3494465.6 9279118.7 7945715.8 11251913.4 0 0 15384397.9 0 9046773.4 0 0 0 138241488.4 0 0 6160532.8 1500528.2 0 4962601.3 6066247.3 5459815.6 5746205.3 11699149.4 0 0 0 8260759.3 9108999 0 6821318.4 0 12314321.2 4502731.8 7189066.4 0 0 0 0 0 0 10669259.2 10632322.2 0 7254724 10258952.7 14048823 0 0 0 8866939.6 9120956.1 0 17757570.9 0 0 0 13143381.4 13208241.6 0 15494102.8 0 0 0 7095160.4 27100545.2 0 6111484.9 0 0 12340368.2 0 0 0 6826792.2 0 8736806.9 7608454.6 7290893.8 0 0 12885696 15384910.4 17264514.2 0 0 0 0 0 0 0 0 7092721.8 13945901.5 14474557.3 11880269.8 8011833.1 11329202.9 10931825.3 7999781.3 0 6486414.2 0 9452429.5 4434433.8 19163262.2 0 10861690.5 8768191.4 0 11617538.2 0 0 0 0 0 10108499.4 12521045.7 0 0 20443579.2 0 29867879.7 4131405.1 14559410.2 0 5190951.4 24869205.7 17020065.5 10605981.1 0 0 30367151.4 0 0 0 0 0 0 0 0 13209014.7 5959678.5 0 4447087.8 14865820.5 7480959.4 0 0 0 11440766.9 0 10485192.1 0 21584982.5 0 2136383.1 9385610.6 2964224.1 8354880.7 0 0 1965221.3 6553691.2 0 6141682.5 4261706.7 0 0 0 2112125.5 5790465.4 0 0 16680418 0 0 0 13955981.6 8758661.4 0 130080267.4 0 0 0 799.6029_36.1 - - - - - 799.6029 36.1 4 799.6681_38.3 10125994.1 11476915.4 0 0 8655200.6 8503176.4 0 8923019.3 7272950.4 8394836.8 8878734.9 7666974.6 8721809.9 10062980 9632208.8 8775264.9 6548695.8 5099587.6 6370474.6 0 8108183.2 0 9461549.5 5533667.6 8314675.6 0 0 6552101.4 8848451.1 8116174.5 11780177 4718914.7 6100863.6 6077077.3 0 8250388.1 5482359.9 5841280.4 0 6960541.7 0 9851085.7 16261458.1 12149551.3 7279462.3 10012095.8 6234830.1 0 0 0 9803937.5 0 0 0 6811569.2 0 0 0 0 13262559 0 7379526.6 5831231.1 6706246.7 7785347.2 0 0 10243393.1 12295472.8 0 8012464.7 10495444.5 8155797 7741161.2 0 0 9586784.7 10558909.7 6918925.8 9471630.8 8678821.8 6343511.3 0 8841433.5 8451967.7 0 0 8849346.6 13273674.5 8048047.8 5880713.4 6855110.6 3556447.9 0 8539929.9 5341353.7 7500915.9 0 0 5885358.6 12460125.3 0 0 10221069.1 10835177.8 10959331.3 3754647.2 8638765.3 5570113.5 6789207.2 11964309.2 7130601.2 7205059.9 5165516.6 7101786.8 13263125.5 7392945.5 7434603.3 6531522.5 5905128.9 8146596 6409478.7 9958253.4 0 6917628.1 7306624 0 0 6101714.6 7129659.5 0 8923152.4 8955674.6 6015208.6 0 11249785.9 7258976.8 0 9743606.8 10177950.2 7860536.9 6574005.3 6080420 5713713.6 0 0 0 0 10966455 10616163.5 0 0 5350564.5 5918928.1 3087881.8 8019956.6 7565216.4 6665764.9 6550763 8597396.1 7610762.2 8966542.8 6751661.2 8485034.1 10542391.6 4144819.3 7354570.6 14000614.8 10660755.1 6951554.6 10474075.3 6615660.1 5976664.8 0 0 8014912.7 7136091.2 9548494.6 6597284 6101205.7 9994575.7 11625748.6 6302811.9 10438359 0 6896696.3 5779591.8 7846701.3 5490111.4 9762950.4 7731159 10513593.6 0 0 0 10373447.7 0 0 0 0 0 0 10279218.4 0 3771087.5 8904465 5692549.3 0 8417472.9 8555221.7 0 8475472.7 0 0 7657519.3 10958003.8 0 10448608.1 4674503.7 9921896.8 7212781.9 9307260.4 0 0 7860920.9 7262382.3 8945436.7 8297381 12254861 9554669.4 7711993.6 0 7149829.4 7568401.2 0 10994378.5 0 7928318 6462374.2 13804502.8 0 0 0 0 0 10560095.5 5389088 799.6681_38.3 C08212 Levothyroxine sodium anhydrous M+H Unique NA 799.6681 38.3 3 799.8304_65.5 5314938.5 3576067.2 8353087.8 4553202.2 4170628.7 5639828.7 5246339.4 5270030.7 6405470.8 6548565.2 6141073.6 5963656 5718289.7 6143351.7 5757545.3 5968240.5 5786940.7 6146780.3 7764192.6 5757974.2 6339208 5434687 4449906.7 6214380 5805964.7 8506866 5065242.2 5095302.2 6122115.3 5987782 6517780.9 4730199.4 7619310.8 6233123.7 7087237.5 6114494.8 6379501.9 6406234 5362166.9 5987004.6 6984486.4 6590382.4 6005767.7 3910334.7 5536009.9 5760476.4 4836409.1 4334088.7 4984835 5048050.7 2524629.4 3885765.8 6823493.4 6831344.3 11969737.3 6005189.8 5800374.2 5658285.7 5282961.9 4973457.3 5262277.1 5422316.2 5724038 5520746.4 4883018.3 6373735 5181131.1 5327641.2 6163695.2 5954592.6 5835237.3 5956949.5 5498595.6 5900820.9 4515627.2 8197530.2 5787953.6 5789508.1 5313933.5 5581680.1 5201317.9 5189005.2 6077528.6 5391721.1 5430554.6 4838776 5879790.1 5649021.8 5143652.3 7126859.6 5197512.2 5431825.3 5104392 5407502.1 5599256.4 4717434.5 5933608.4 6751918.1 6549075.5 3932663 5667482.7 5031926.3 7108383 6149950 5493280.8 5317152 6995873.3 6162868.9 5551693 6443605.3 5191569 5289907.3 6091682.2 4640576.2 5515838.6 5989738.5 6810134.7 6072716.7 5639253.8 6251344.9 4759087.7 6929043.6 5344718.6 7095622.1 7210129.5 5882885.4 4150893.8 5997903.3 5338091.6 5640019.5 5600278.7 6448542.1 5806557.8 6695290.9 6094568.1 5604733.9 6277699.6 876943.8 5828389.6 4715553.2 5671388.6 7273511.3 4552098.4 5040157.4 6364938.8 6211975.9 5190876.6 4552217.9 3411333.7 3451946.3 7145546.1 4506571.2 4648563.5 6551402.9 4721603.2 6529262 8281443.8 4892262 4601914.8 5480658.3 5426729.8 5110408.8 5439959.6 6248815 6597573.9 7059074.7 5702386.7 5772671 6122900.1 5234309.3 5148333.8 6538229.5 5960286.6 4854313.3 7602249.4 5936731.8 6050441.5 5888262.1 6764900.5 6005393.4 6463854.8 6525345.9 5903382.6 4665953.6 4717488 5558823.4 5496540 5876749.6 5906753.7 5877392.5 5879530.2 5962589.7 5301927.7 4907762.9 6472285.2 6068577.6 9662706.8 3152694.2 3697043.6 4071035.9 4891464.5 4628783.9 5620243.3 5135564.1 8819831 5944276.7 5227592.5 5769986.1 5798687 5823171.9 5537412.3 5691870 5654793.5 5345823.3 5474158.4 5479359 10242351.9 5606626.4 5684343.9 5839629.1 5517083 5604533.3 4534896.2 6329256 7766314.4 5289796.1 5324201 4957581.9 5086061.4 5625696.4 5403614.5 7709290 8379301.1 5462334.4 4024011.3 8255999.3 5626998.4 5151050.8 6086482.4 5434373.9 5722049.1 5350094.9 5446177.2 4887250.1 6877661.3 6098012.4 6568406.5 799.8304_65.5 C07767 Trichlormethiazide 2M+ACN+H Unique InChIKey=LMJSLTNSBFUCMU-UHFFFAOYSA-N 799.8304 65.5 4 799.988_41.4 0 0 3498583.4 0 0 0 1719849.9 0 3377092 0 0 0 996797.3 0 0 0 0 0 5064376.4 549083.5 1433371.7 0 0 2590755.8 3421746.4 6320288 0 3228346 0 0 0 0 0 0 4133458.7 0 0 2717837.3 0 0 0 0 3423529.6 1277946.3 0 0 0 0 0 0 3213847 0 2483965 3331246.3 2723725.4 0 3448700.7 2276632.5 0 1665075.4 0 3384287.3 0 2013307 0 2598864.5 3509929.1 7480553.2 1670434.5 1627173.7 3384510.3 2984863.1 2681364.9 0 2440570 0 871469.5 3686745.5 1521350.9 2466271.6 0 0 3942513.4 0 0 0 0 0 2379889.7 0 2710026.3 0 3445469.9 0 0 0 0 3472836.3 2690554.3 0 0 8742711.1 0 0 2099829.2 2509492.7 2189224.7 2914706.2 0 2916914 0 0 0 0 2082087.3 0 0 0 2345640.5 0 0 3450080.2 0 0 0 0 4216770.6 0 0 0 2153852.1 2047874.5 2584292.1 0 2231991.8 0 0 0 0 0 0 1977979.6 0 0 6169199.6 0 2621369.9 0 2649780.6 0 0 0 1894298 0 4383104.6 2239949.7 0 0 1764809.6 0 2308673.5 2980214.1 0 2431647.2 1842909.1 3162295.8 2158095.6 0 2805523.3 0 1993558.1 2623925 3161298.4 0 0 0 2601360.2 0 0 2752097.2 3285366.1 3764327.1 0 0 0 10133149.7 0 2163023.5 0 2589517.2 0 1958020.8 0 4583996.2 0 0 0 3271694.8 0 0 3796541.9 0 0 0 2729880 2283004.2 0 0 3210184.8 4105896.3 2130561.7 0 0 0 2429528.2 0 1810543.8 0 0 3168604.7 0 3225486 0 2097783.4 1484783.7 2583470.7 0 0 0 1595901.9 0 4788274.2 0 0 0 0 2493141.9 0 0 0 0 0 0 3814545.4 0 0 0 799.988_41.4 - - - - - 799.988 41.4 4 800.3314_65.5 4051995.5 14475277.9 2997312.1 2941688.4 2467635.1 2919568.1 2947295 2857268.5 0 1819061.9 3525680.1 5538238.5 2093728.3 3963432.4 4106704.5 4294254.3 964442.9 5172863.7 2510981.7 3663694.2 1018475.5 4461778.1 0 3985121.6 1121565.9 4882239.3 3643200.5 4681932.8 2288894.9 3277206.9 2037347.8 2967507.2 2739255.3 4184424.5 1286541.9 2841038 2034071.3 2938317.4 1110060.8 1160716.5 3190175.7 1080628.2 1016323.1 0 2376156.9 4047671.1 2325996.1 718576.3 2730484.9 3178703.4 2999499.2 0 1576468.1 2349795.3 4760701.7 1648793.4 3306325.2 0 935872.4 2202229.7 0 7073117.7 1704793.4 2260232 3990039.9 7106077.5 626510.8 1095181.1 1001138.6 2562773.4 4903839 3064493.8 1255509.7 4787087.4 1920817.4 3920653.1 3763826.8 5476149 4619808.4 3003986.4 3540987.4 2353014.8 3364049.2 2750693.4 3974185.6 1374463.4 2938230.3 739789.6 1787596.5 1040264.6 928963.2 10688895.4 2205359.7 6179653.9 4059826.8 2101863.5 2501215.1 2332186.2 2660614.9 1628345.1 3508092.4 4911751.1 13496308.1 2128752.6 5262281.8 5086584.2 2934360.7 1682761.8 3597093.9 3777618.7 2577245.5 2692232.3 3500573.8 3963580.3 1349791.4 2079519.1 3039838.2 3122189.1 2003787.2 4840914.5 3656030.7 1445895.2 3079985.1 4592673.9 4314310.5 1381620 0 5429517.2 1416404.9 1374563.9 1360574.5 1755594.1 3424616.6 1641841.3 1316474.1 3389948.9 1407631.7 0 2569205.9 1533467.7 1452555.2 1842465.3 1567287.9 1207108.9 1393618.9 1383545.3 2240150.8 4736989.9 4335688.9 5957179.9 3748139.9 1971933.8 866762 1387670.6 2200569.6 1926059.4 2772328.3 2635694 1554892.1 1745462.4 1221299.3 1264708.6 1272149.8 3691897.7 3985335.9 1652264.1 1184246.3 1455171.9 2410780.9 2956246.8 4005126.2 2013706.2 1232901.1 2612623.1 5872629.2 4932059.8 3058050.5 2403473.7 1528053.5 5012942.7 2949200.8 3012259.6 2685501.5 9745122.9 998534.3 1127176.1 1024986.2 5758562.5 4588587.8 3970209.7 3450926.9 773948.1 1155460.5 3269619.1 3736719 3146835.1 6606313.2 8059573.4 0 3449838.9 11120668.7 13885479.5 2264156.5 3474109.4 2583533 3173357.2 2466146.2 0 1786233.9 3279798.5 2062431.6 2811386.4 3051308.5 3889167.8 2553210.7 2312734.1 2056331 3352247.7 2859351.6 3804173.2 2105781.5 3522947.6 4336625.1 3776882.8 2815915.8 2235523.6 2761714 1501437.6 1871161.2 2082926.4 2022501 1730226.5 1629914.2 2493241.9 2943062.2 3037637.4 2665439.8 2975350.3 2933916.4 2679594 1898471.5 3149773.6 2190844.9 3118293.7 3719968.1 1999440.3 3206636.8 800.3314_65.5 C04489;C20139 5-Methyltetrahydropteroyltri-L-glutamate;Ansamitocinoside P-3;AGP-3 M+2ACN+H;M+NH4 Multiple InChIKey=HVRNKDVLFAVCJF-VJANTYMQSA-N;NA 800.3314 65.5 4;4 800.4117_57.4 6496702 15491316.1 8625680.5 19524924.4 6947653.6 14115608.3 9355847.8 8274241.6 16265822.7 6331086.1 7425117.4 14139400.3 5808219 9606424.9 14470824.7 7034250.2 13719456.1 12828876.6 8753706 7644448.8 9036672.2 9846943.8 17315616.7 7818566.5 8681872.5 10539209.4 10522036.4 13808173 14431177.9 9969366.4 8866305.1 12457228.6 7002739.9 7911591.2 7765164.1 6645467.8 6947481.4 7725404 11857874.1 6319190.7 4877301.9 10135799.4 7282315.9 19195050.7 5988321.2 7998399.2 7773300.6 7015215.5 9883533.4 14406858.6 9935616.2 13241494.5 13680214.6 12696578.6 8285847.4 6993673.2 7388582.1 18770099.7 7394583.2 7758694.6 24167489.4 11799439.7 8683753.5 7056098.1 16868956.5 8895354.4 7780383.4 5215996.1 7735384.4 6824841.2 12900313.1 12443814.6 13036118.5 6981505.1 12478786.4 13131277.9 6360986 8457282.6 7992573.7 13706609.8 7282305.2 5822594 14339343.5 7969092 6384442.6 8585186 8090303 7794859.1 8819316.4 9439644.6 7500650.1 8091901.7 11573537.5 11644857.1 8692976.7 9975154.3 8357183.4 11038852.5 10615013.7 14558329.8 12904557.7 13033960.5 13243207 8226735.3 8214386.8 7918441.1 8486974 7506300 12019289.2 8768723.9 11646195.1 10101887.3 7789976.4 8249301.4 11038686.4 8042594.5 8646818.2 7703323.4 8522433.1 7876135.9 6406785.7 8106195.9 9456295.2 9142511.5 8951291.6 8514913.2 28791170.2 14080545.8 7731159 13446493.6 7997552.8 11393430.4 12654362.1 12664285.1 8558719.9 11184112.5 8360339.3 0 8055666.4 7514931.1 6902849.1 6725069.2 9183933.6 7623956.3 8498909.4 8824907.2 18347847.9 10969717.4 15393923.5 13262925.9 20219135.4 8269951.3 16970943.3 7836949.3 6987353.7 8132716.8 6858251.3 8058652.4 10821193.9 9509975.1 10630447.5 9008828.1 8615830 7935342.1 15839113.3 10843412.3 9394173.4 8406958.4 8286999.4 6402858 7390149.8 8578156.9 8453745.8 18678698.4 9117218.5 13229391.6 7067905.8 7671649.2 8032904.7 9350978.9 6278351.5 8275615 6375394.3 6467262.2 7887827.3 8323028.5 6714396.2 8607742 6790505 7834739 6853677.3 16011052.1 7677833.1 13304401.2 16146556.3 9122411.7 15269526.6 15601438.1 12855469.1 11161999.4 0 10848520.4 8116988.6 9818456.5 7566826.1 6031272.7 15550161.6 21272835.1 14859586.3 7122515.9 7170399.2 9082084.8 12046842.7 12015947.4 8739310 8379132.4 8074082 6895007.4 7640746.2 7304969 6536746.2 9772991.4 15438175 14377837.1 8254259.5 12053586.4 8490036.3 8226017.9 6152691.6 6102953.7 6651197.8 10277879.4 6688868.2 7974157.2 0 8200679.3 9006581.8 13453178 7491517.4 10777676.8 12838659 9416454.3 7839439.2 9181522.5 20935243.2 11994681.3 5413807 800.4117_57.4 C20604 Fumitremorgin C 2M+ACN+H Unique NA 800.4117 57.4 4 800.5026_55.6 14879640.3 5091310 5598470.1 6491216.3 8266744 7301332.3 6175735.5 6585058.9 10327133.4 10753090.1 8046066.7 8548862.8 8742354.6 8603732.5 6767410.1 7783373 7832284 8126560.3 10150776.4 8404864.9 8931357.8 10550110.8 9968240.8 10500951.1 9491053.1 7234779 6390660.2 8646495 8064542.6 11449613 9238637.3 6059065.7 9812802 9855213.4 8201193.8 8399835.5 10410684.6 8791249.5 7446761.6 5230366.6 7100886.7 8876052.7 8860401 8111748.8 8220956.2 6808938.6 8324980.3 7269623.3 6303506.9 7227361.3 5498325.8 6050569.1 4553388.3 8001948.4 8213597.2 9385796.5 9837044.3 8243355.7 9555163.7 6864842 10002007.8 7223023.4 9245370 8518782.1 7878229.6 10863805.4 11426643.4 13350106.3 8365496.4 7913246.1 10193008 6032628.3 6886858.4 7921915.7 7618085.2 5918176.7 8803939.1 8033574.8 8920477.5 9937435.5 7167435.2 8425946.6 10309185.1 9295638 5710308.5 8174688.1 7961336.7 8769225.7 10768504.7 9435346.1 9827163.8 8361141.1 6034062.3 8724379.6 8551294.8 10492435.2 6007226.9 5972229.4 6128249.6 5489156.6 4600971.5 6536640.6 0 9842202 8819227.4 7844489.7 9410286 12898222.8 7478748.3 7821532.3 10185967.5 8824396.3 7386165.6 6270431.9 4455644.5 5140811.3 10441864.2 7205780.7 6656959.5 9871685.1 9228007.3 9876628.4 8747600.4 7040869.9 8944297.7 7344986.7 11350527.6 7698140.5 6959750.7 7623515.3 6445808.9 9340596.1 9037346.9 9817002.4 9271974.2 9619925.7 9283253.1 0 10076524.5 7249374.9 9833721.1 7869457.8 9013289.4 9436838.3 6935699.9 8276665.6 11514977.7 0 5302147.4 0 6156031.4 4585084.3 8885963.1 8072492.3 6159275.5 10263012 6385510.9 7858341.9 6911655.3 8701542.9 11617954.7 8222390.6 0 8109583.6 8673456 9089917.4 8123126.5 9240711 16599851.1 8160092.9 9059368.2 9090111 8661646.7 6789383 0 9189560.6 7835849.5 8118746.3 10476915 9712689.5 8179560.1 8832913 8900474.2 7991173.4 7865982 7670021.2 5601528.5 7364501.8 9515962.9 9485852.5 6226443.8 8115613 7679358.4 7794770.6 8342662.9 8604912.1 7910937.1 0 6291447.8 5776086.8 5129183.8 5198796.6 9824821.5 7463146.9 12772766.7 8138769.2 10007061.7 9434321.5 6020845.5 5715500.1 8959111.8 9473118.1 6545549.9 8855555.4 10048013.4 9187574.4 6808879.6 9735958.1 9249870.8 10103578.7 9965742.9 8168407.5 4624055.3 6528125.4 8914595.9 8733649.7 6538716.4 9663595.8 9383074.1 8340016.1 9925420.5 6843734.9 9723206.2 8493845.4 0 7992353.5 8640180.6 9231770.2 8113399.5 8620782.5 10024987.7 10066878.5 9900069.4 6459247 0 5040339.3 10112645.8 800.5026_55.6 C11055;C15706;C15707;C15708 Spinosyn B;Spinosyn H;Spinosyn J;Spinosyn K M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H Multiple NA;NA;NA;NA 800.5026 55.6 4;4;4;4 800.582_32.7 0 64080992.4 165584229.9 192719383.9 0 0 0 0 0 0 177095442 0 0 0 0 0 0 0 109898640.6 0 0 0 0 99710328.6 0 187125781.5 166274590.1 68855358.2 0 217070974.5 0 0 101930982.5 0 0 96039884.7 82667278.9 0 0 0 0 0 0 0 0 0 0 0 160913529.6 181025211.5 59813033.7 38654080.3 147498878.7 176035997.5 0 0 0 0 0 0 0 94733046.1 0 0 0 0 0 0 0 0 96588244.6 0 0 0 187365098.8 174584615.3 0 0 0 0 78732074.8 0 0 0 0 0 0 0 0 0 0 98431857.2 0 0 0 0 0 190800083.8 179282566.3 61985430.3 83247372.9 192235475.9 226432138.8 0 0 0 0 0 0 0 0 0 0 0 125432516.6 0 71425356.1 110264139.9 0 0 0 116745829.8 0 222265021.5 0 0 0 0 76216937.8 0 0 49775027 0 0 0 67972593.2 0 17950168.7 0 0 0 0 0 0 0 0 164908634.9 154458031.4 0 122540020.3 206070675.3 207932473 22408684 94808517.5 0 0 0 0 25716620.5 0 15992449.7 0 134334952.8 0 117363236.2 0 0 0 146324127.5 0 0 0 0 169058815.5 177514838.7 113738292.3 126030337.2 0 0 0 40133603.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148396539.9 89306725.4 85288037.5 52067096.8 150896999.6 161660287 0 0 0 0 0 0 0 102022722.3 0 0 0 0 0 0 0 0 0 0 0 0 170994207.6 178958758.1 0 0 145883494.9 0 0 0 0 0 0 0 0 0 0 0 150315220.6 0 0 0 0 203607106.3 190939439.5 66723299.9 0 800.582_32.7 - - - - - 800.582 32.7 4 800.5989_25.2 26161061.3 41788616.5 171631330.8 125202456.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 109681849 187919906.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28223754.8 0 0 0 193012323.6 131142716.6 45180646.3 32524086.8 84021619.7 109593830.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135046635.7 171997005.9 0 0 0 0 0 0 0 8892341.3 0 0 0 0 0 0 0 0 0 0 0 0 0 121273187.5 150922600.9 37808178.1 23764676.1 142540839.5 206462503.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144931398.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139166953.8 81624170.7 0 0 193687898.9 111620750.4 12203378.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155959836.2 147804351.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135140601 0 40998324.8 34888590.4 235301846.4 165380010.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149596576.3 96562568.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106512768.4 118343751.1 38960253.8 0 800.5989_25.2 C13877 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine M+2ACN+H Unique NA 800.5989 25.2 4 800.6163_37.5 2579476.2 0 0 0 6460454.9 4859411 7029288 4404502.8 5989552.4 5582555 0 0 5128973.9 0 5816924.4 5284502.5 3955695.7 1750512.6 0 7463767.3 2841993 9315097 5220714.2 0 4900508.1 0 0 0 6411974.4 0 3339773.2 3591957.4 0 5764602.2 2972025.7 0 0 6090668.2 4761569.5 4349210.6 7867512 6312479.4 6833669.3 7120162.5 3344715.8 12511054.1 0 9042651.4 0 0 0 0 0 0 6452194.4 3009020.1 2853162.6 2967176.6 8459934.7 4896016.7 4604345.4 0 6008978.7 4537472.2 6485201.5 6489094 8946857 4421195.3 5435073.5 4833488.1 0 5648996.1 2565510.2 6084016.2 0 0 4180726.8 3944843.2 3232447.5 6721129.6 0 4662919.4 4581742.3 8349814.3 8259682 9680648 6143273.8 4537866.9 2995776.3 5413163.2 6114787.3 0 5840702.2 7044016.7 11679669.8 2618879.2 2820220.9 0 0 0 6808630 0 0 3158063.4 6048377.9 2818175.8 4983377.3 2895583.2 4868096.7 3134812.9 4841120.7 5917873.5 4910880.9 4537827.3 0 4214489.2 0 0 2297808.2 7435716.4 4378762.9 0 7233617.2 0 6842838.5 4369932.2 0 7468791 0 2493911.1 10296713.1 0 4359391.5 5012408.9 10395416.8 0 4479361.9 0 8831949.6 8468515.2 2614820.4 8431048.3 3890632.6 3787599.5 4509551.1 7641848.8 0 0 0 0 0 0 0 0 5737409.7 5803696.2 12881944.1 4935182.1 0 2728100.2 4453472.8 3185633.5 0 7552006 0 5318908.9 4099039.7 6755589.3 0 10019537.7 7551651.6 3873772.3 3423530.6 0 0 0 0 4331699.9 4956936.1 5078184.8 0 3301728.7 4515593.3 3598989.3 5982931.8 3706617 6593070.4 6204027.1 4673344.9 8603046.7 4634157.5 4293818 6253391.5 4890709.7 4874345.7 3971884.5 0 0 0 0 0 0 3666149.8 5498027.4 6452004.8 5378538 4050660 3424758.3 3610527.9 0 7314984.1 6000369.9 8392787.8 5369107.2 5273382.7 0 3965963.5 0 4133263.7 3449059.9 2611858.4 4763026 0 0 6579758.2 4391900.2 0 7533806.2 0 0 0 0 6706364.6 9182666.5 879820.7 4216442.2 5448292.5 6435240.7 0 8134453.2 5966356.2 8988841.6 5452134.8 0 0 0 12411065.4 800.6163_37.5 - - - - - 800.6163 37.5 4 800.6712_38.4 0 5705707.6 0 0 0 3397902.9 5018717.9 0 0 0 0 3833405.6 5496084.9 0 4319582.7 4591293.1 2190029.5 2691220.3 0 0 6305510.2 0 3046257.2 0 0 0 0 0 0 0 2223653.5 2762148.1 0 0 0 0 0 0 0 4360141.6 0 0 0 0 5771519.9 0 0 0 0 0 0 6807178.8 0 0 0 3076640.7 2184546 2557776.3 0 5936116 3165171.3 3781774.7 0 2763217 0 0 0 3841304.3 4228105.5 3725739.8 3562771.9 6264161.8 4471182.3 5148087 0 0 4576243.7 3247308.6 2697105.8 3143002.4 0 3542646.6 0 5223590.7 0 0 2908733.5 2335467.3 4641802.2 5789878.9 0 0 0 5577754 0 2342575.9 5287436.9 0 0 5921248.1 0 0 0 6188810.2 4739116.7 0 0 4041554.5 3831441.7 2364068.3 4827120.5 0 0 0 0 4563948 0 0 3874752.5 0 0 0 0 0 0 2036896.3 0 0 0 3015615.6 0 4327127.9 2924079.2 0 0 0 1678358.5 0 0 0 3562780.7 0 3256643.3 4365420.7 0 0 0 0 0 0 0 0 0 0 0 3887818.9 0 0 0 4254819.5 0 3463763.4 0 0 0 0 6450790 0 0 0 0 2587980.2 0 0 0 3600063.6 3702237.7 3350181.8 0 0 3544718 3529016.1 0 0 0 3876481.5 0 0 0 0 5458846.2 4268150.7 0 2720525.5 2260163.7 2604417.7 0 0 0 0 0 0 3755883.2 0 0 0 2810377 4830884.2 8734311.9 0 0 0 0 3790952 4012725.8 3343908.4 3397079.7 3172550.3 3381616.4 3270544.8 3584729 3787678.4 0 0 0 3734465.1 0 0 6235245.5 4429764.2 3309854.3 4849836.2 0 0 0 5870512.1 0 0 0 0 0 0 0 0 0 0 0 800.6712_38.4 - - - - - 800.6712 38.4 4 800.8289_65.5 6134963.8 5419881.8 6917134.5 7430265.9 5254644.5 4679097.9 8643549.1 7557355.2 6228449.2 7183122.4 6729493.9 5684619.7 4507063.8 6721834.5 9461913.6 4555888.3 7419970.7 9533348.1 8704369.6 7725392.5 10344430.6 6405949.9 8498560.9 8649059.4 8511362.8 8538025.7 7412496.8 8659078.6 9895833.4 9515174.6 7244822.8 8968321.9 10638617.7 9624296.6 8811545.6 8105205.3 7311616.4 7748480.5 5865734.9 8400045 5194999.8 4460415.2 7315716 4172807.3 5759595.7 6944683.5 6812390.2 8067098.4 7764858.8 7104255.3 5502778.4 5391892.6 4537186.4 6405089.1 9152414 10753727 9023487.5 6062215.3 5796875.6 7721995.3 7189239.8 6760669.3 8414930.9 7022793.8 5321110.9 11109223.8 8749551.9 5189633.4 8057275.5 8606174.5 8776931.4 7519521.9 9327368.3 8848619.1 6673675.7 7674224.5 10272703.8 9113053.9 7137771.2 6988701.1 7627190.1 8925046.1 10190590.3 6935464.7 7183805.8 4468511.1 6019397.9 5520058.9 7750299 6161033 6235468.3 5800230.7 5059533.4 7587487.7 8688014.9 7750470.1 6564441.8 5979482.3 7608540.2 5347876.3 4429391.5 6925793.4 7112409.9 7315510 8977748.9 8554491.3 8501896.7 9024361.1 6006316.9 8456210 6951800.9 6750545.8 8124505 6973274.9 7491475 8155871.8 9974178 5897027.2 7086017.2 9249870.1 4836247.2 8835162.8 6281104.6 6353930.7 10003741.9 8539187 4804888.7 5719918.3 5091950.4 5391793.3 7128927.9 10781730.7 10843897.6 4573084 6803129.8 6616550.9 6555444.8 0 8686250.2 8694086.2 8402164 6353571.9 4930898.4 7729774.7 7113588 6417221.7 6704859 7321856 4600696.2 4946072.7 4805784.7 5771722.5 7518077.9 8512898 6749461.8 8433308.1 5106567.4 6044919.9 6428639.9 7083486.2 5261572.3 8617888.9 7579703.7 8046994.9 6188751.6 9221508.2 9122708.5 7968473.9 9660044.5 7130217.4 4918977.6 9245741.1 9854853.6 7140207.8 6512014.9 9100971.3 7420230.3 6856626.1 7854193 7460190 9782833.2 9813949 9697967.4 6338548.9 5711766.7 6581841.2 7508591.1 7030775.9 6636562.7 8502149.7 10053536.5 8787325.6 2930213.7 8153486 8352834.2 7830156.4 7078412.3 6469326.5 5332243.8 5190358.8 5948945.2 6597262.9 10461951.6 6774821 7040176.9 7834838.6 7184260.8 9067616.2 6688043.7 7720232.7 10278707.8 8482005.1 9782874.8 8403749.5 5349233.9 9344259.3 10106209.4 7287857 6071135.3 7380610.6 8189222.2 5750427.1 4821924 6720689.6 8078235 7273098.9 9580079.2 8164781.1 6675873.3 8477485.7 7417182.4 5308672.8 8685301.2 7141830.7 0 4839115.2 7567356.9 7473411.7 8237373.2 9288597.4 9287932 3545830.1 7242241.8 6327125.7 4745737.7 5981297.5 7476524.6 800.8289_65.5 - - - - - 800.8289 65.5 4 801.034_60.7 0 0 0 22243668.4 4915117.4 2168137.2 1753138.4 0 0 0 2590793.5 2232753.6 1056815 2637705.2 3011332.2 2170428.3 0 5449256.9 3415295.7 0 0 2882055.6 2451838.3 3436820.1 0 0 433096 5464169.2 4867505.1 3110400.8 0 2967884.7 0 2072615.3 3243798.8 0 1821935.9 0 2322172.9 3971226.5 0 1901752.6 1872616.3 0 0 2635044.7 0 581222.9 0 0 0 0 0 0 1690635.4 2308894.9 3222556.8 0 3011625.7 3081523.5 4743533.4 3222171 2859791.3 3199801.6 2133065 3069043 2333598 2358728.9 0 2112451 0 0 0 1904559.8 0 24254516.9 2716852.9 2839823.5 1455179.7 2035585.4 0 3185459.2 0 2856098.9 2484901.2 1905281 0 2882893.8 0 3544098.4 3206010.2 0 0 3745911.6 1579388 2636741.7 0 1354626 0 0 0 0 0 4447739.4 0 3662889.3 1523423.6 0 2672873.6 0 0 2809610.2 5726025.3 0 2835000.5 0 1558580.8 0 0 0 11265326.9 795836 1709394.2 0 1934849.1 0 0 1800426.1 2051741.3 0 1909354.7 0 2005234.8 0 0 3090807.8 0 0 3315496 3154745.5 6323675.6 0 0 3159669.2 0 4863950.4 0 0 0 11764720.2 0 396509.7 0 2150483.2 0 3825038.1 0 0 0 0 0 2398287.2 782904.2 0 0 0 0 0 1992025.7 3477345.6 5708595.6 1215858.7 10916981.6 1041989.9 0 1611385.8 0 1966573.9 0 7592800.3 0 0 1413337.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 426799.7 0 0 7649820.3 801908.9 0 2747984.2 2009973.5 1593942.5 1859569.7 2414529.7 0 0 1261495.5 3319163.1 0 1998859.6 0 2642438.8 0 871722 0 1468593.6 0 0 5433738.2 9642995.4 2932379.8 2309386.3 2277587.9 1819838 0 0 0 0 0 0 0 0 0 0 0 0 1578708.8 2200913.2 0 16153298 13297278.8 0 0 801.034_60.7 C01260 P1P4-Bis(5-adenosyl)tetraphosphate;AppppA M+H-2H2O Unique InChIKey=YOAHKNVSNCMZGQ-XPWFQUROSA-N 801.034 60.7 4 801.3312_65.4 0 2670183.1 0 0 0 0 16361048.6 0 1885921.5 2084638.9 3132562.5 0 996924.7 0 1173665 3948459 2192797.4 2700796.3 2050910.1 0 3356365.6 7628147.2 0 0 0 0 1950214.8 0 0 0 0 0 2406121.5 0 0 0 1268959.4 0 0 2661773.9 1005590.2 1891557.8 4283426.3 0 2239332 5522009.9 9415658.1 0 6982717.7 0 0 0 2346104.6 0 0 1674266.6 0 0 1489279.4 0 0 0 2274293.5 2433890.5 2587845.9 2518854.1 4458523.4 0 3251227.2 2726375.1 1894888.3 2275161.7 0 0 0 3408479 0 6763829.9 2307091.9 4010694.5 0 0 0 1060388.3 3731919.3 0 0 0 0 1282796.8 0 3949128.7 0 15305091.3 15457499.6 1452725.5 0 0 2574707.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 893172.2 877515.9 0 4091667 0 0 1463344.1 0 5801010.4 0 870106.1 0 5877424.8 852455.2 0 6273687.3 1827798.2 0 2160254.5 2637662.8 8985815.1 0 0 0 799515.2 0 0 0 0 5260437.5 6010108.4 0 0 0 0 0 2024255.9 0 2979727.6 0 2115507 1847468.7 0 0 6072876 0 0 0 0 0 6968111.4 1605140.2 0 0 1893525.4 0 2981241.9 0 2073763.7 3311910.5 0 0 0 0 0 2080471.1 0 0 0 0 0 0 1469869.5 0 1718848.5 0 0 0 3300417.3 15344541.4 0 3051867.4 0 0 0 0 0 0 1140828.4 13587407.4 6698654.8 4529757.4 2982898.4 1174214 712320.4 9388655.4 0 1723510.2 1825522.8 10651012.8 0 7518810.8 0 1270010.4 1342123.5 0 1452741 0 0 0 0 0 0 0 0 0 6098402.8 0 2889374.6 0 0 1323230.2 0 0 1783790 2875154.8 0 3389884 0 2955152.4 0 0 801.3312_65.4 C16564;C16567 Bis(glutathionyl)spermine disulfide;Homotrypanothione;N1N9-Bis(glutathionyl)aminopropylcadaverine M+Na;M+ACN+Na Multiple NA;NA 801.3312 65.4 4;4 801.5528_25 1479748.1 0 0 0 0 2067248.9 0 0 0 5811864.8 0 0 1453922.3 1597282.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1227453.2 0 0 0 0 0 0 0 0 1172226.4 0 0 0 1107986.3 0 0 1379553.7 0 0 0 0 0 0 0 629970.2 0 1869570.1 1380186.2 0 895522.7 1177390.8 0 0 0 0 0 0 0 0 1805670.5 0 0 1519085.7 2016466 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306845.2 0 0 0 0 0 0 0 0 0 0 0 0 0 1043276.8 0 0 0 0 438972.1 181472.3 115766.1 0 0 0 0 490571.5 0 0 0 0 0 0 1213955.7 0 0 1071266.9 0 2591361.3 0 1454895.7 2933054.1 0 4221114.3 786273 814603.8 0 1560769.5 0 0 1532830.6 484385.5 2645093.5 1476221.3 1391801.4 2689020.7 2981019 0 0 0 0 0 0 0 0 0 0 1655625.5 1075073.7 0 891375.1 381874.3 1565154.6 0 0 0 0 1434167.5 6027946.2 0 0 711807.4 992330 1343099.6 0 0 0 0 948433.7 3098032.4 1492984.7 0 1263776.7 1923262 0 446820.3 1288125.3 1070548.8 1564764.2 923388.1 1680739.5 990251.4 1929347.3 0 1013082.2 1337470.6 0 0 0 0 0 0 0 897921.2 484010.1 2263969.3 2569753.6 2052902.1 1183492.5 446002.2 0 0 667870.9 0 641107 675577.4 5425261.2 1352842.7 2288440.8 1350521.1 1988163 2124040.6 1585531.4 0 0 0 759092.2 0 168098.1 1137436.2 1295269 1753888.8 2758802.3 2024394.8 3426767.2 0 2528702.6 846996.2 0 0 1615331.6 2630499.9 1613371.7 1017924.5 0 0 0 27674.5 801.5528_25 - - - - - 801.5528 25 4 801.5846_35.3 0 17770779.6 13944987.5 13477877.2 0 0 0 0 4914242.9 0 64686723.4 0 0 0 0 0 0 0 39539378.7 0 0 0 0 33307209.4 0 20620692 15698168.7 26058226.6 0 81881282.9 0 0 32638831.6 0 0 30381718.9 26453739.2 0 0 0 0 0 0 0 0 0 0 0 10688456.8 0 18542255.1 31270967.9 0 70542698.9 0 0 0 3311421.7 0 0 0 37027621.6 0 0 0 0 0 2993398.5 0 0 36829653.2 0 0 0 15132980.2 18122087.8 0 0 0 0 34833248.6 0 0 0 0 0 0 0 4444593.3 0 0 46468069.1 0 7925515 0 0 0 12028362.2 13271376 22300391.1 48434076.5 18767664.3 18766051 0 0 0 0 0 0 0 0 0 0 1238760.4 48414136.4 0 28033184.5 42703125.9 0 0 0 51275948 0 0 0 0 0 0 27018429.1 0 0 17049388.1 0 0 0 19396994 0 0 0 0 0 0 0 0 0 0 0 19704698.5 19601771.6 17874675.6 0 20546390.7 0 25010529.3 0 0 0 0 0 0 0 0 56245273.6 0 40262188.5 0 0 0 45903483.8 0 0 0 0 12242666.9 13421555.9 42109558.4 46775567.9 0 0 0 9609978.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18460626 9993813.5 18344405.4 14029097.9 10198594.6 42337155.2 0 0 0 0 0 0 0 31717455.4 0 0 7791256.9 0 0 0 0 0 0 0 0 0 12146456.1 0 0 0 62121078.2 0 0 0 0 0 0 0 0 0 0 0 45422491 0 0 0 0 16154103 55854866.9 14633630.5 0 801.5846_35.3 C02970 Decaprenol phosphate;mono-trans poly-cis-Decaprenyl phosphate;transoctacis-Decaprenyl phosphate M+Na Unique NA 801.5846 35.3 4 801.6199_37.4 3107315 0 0 0 2468910.1 6383776.5 1961963.5 0 2062564.4 0 0 0 1454406.2 0 2192398.6 1391821.1 0 0 0 2086598.6 2203411.1 5850665.1 2479192.3 0 1671081.3 0 0 0 0 0 1291308.2 8047225.5 0 2475752.8 5748204.9 0 0 1940335.7 1914253.9 0 2166855.1 2919271.7 1868881.1 1983230.9 0 3453378.6 0 2414378.2 0 0 17725178.3 0 0 0 0 3819370.9 0 1898658.3 1185758.1 0 1622004.5 0 1917224.5 2787141.6 0 6386416.1 2395443.9 2935213.7 5274638.8 0 0 3608671.1 2666577.8 3490310.9 0 0 4040132 0 0 4465852 0 1630736.2 0 4211137.2 2563040.6 1485218.1 4285170.8 1121462.7 0 4253068.1 1551162.5 0 765521.4 7580406.3 2960967.9 0 0 0 0 0 0 0 0 0 5692456.5 9714367.4 0 0 2062346.6 0 3340695.1 12570492.7 0 0 0 1613549.3 0 0 0 2173217.3 110758.6 0 1859378.1 0 0 2251457.4 0 2200282.3 0 0 2613857.3 0 0 0 2628431.8 0 1568569 0 5354693.5 0 0 0 2661862.9 1746607.5 0 1453533.6 0 0 0 0 0 0 0 0 0 0 1851495.6 0 0 2845768.1 0 0 0 1952481.4 0 9123589.7 0 2260724.1 0 3792216.7 2404686.7 2462253.1 1069554.8 0 0 0 0 1618824 0 0 0 0 0 0 1617589.2 1134761.7 8098009.9 14535167.7 0 0 1238228.1 801737.7 0 3176839.2 0 2954654.9 0 0 0 0 0 0 0 0 0 0 0 2210938.5 0 0 1531182.1 1794766 0 10073453 5022396.7 2133394.7 6058813 0 6321119.1 5904583.8 2261105.2 0 0 0 0 0 0 390449.6 2255054.3 0 0 0 3879505.6 1977790.3 3069921.4 1595096.5 2058348.5 0 0 0 656323.3 3035230.1 961924.1 0 0 0 0 801.6199_37.4 - - - - - 801.6199 37.4 4 801.9875_41.1 0 0 0 0 0 7537313.2 3685411 3106446.5 2681472.8 3057046.2 4017623.3 3473696.9 4023614.6 0 0 0 0 5093367 10485093.8 1575933 0 2835925.5 0 3408054.8 3759647.5 0 0 8384714.2 5759829.6 0 0 0 0 0 2766110.8 0 3537546.8 4330728.1 1449652.7 5868536.7 6044276.9 930563.7 3208348.8 0 3205559.7 5466404 0 0 0 0 0 0 0 0 9792558.8 0 5131386.9 7317017.2 2805212.4 5837698.9 3942801.7 7138974.4 0 6965688.5 5995601.5 1141118.1 2239250.4 0 3229877.9 0 3795362.2 0 3229260.8 0 0 0 0 4543353 0 2431006.2 2712362.7 4293481.8 6548188.4 3136643.1 1994595.5 3942784.3 2844303.3 1300117.8 2458814.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6034918.2 6385553 3943389.9 0 2502092.8 0 2667527.1 3796398.1 8816029.3 4109148.1 5200636.1 0 0 4556200.4 0 2621624 0 0 0 0 0 0 9563714.8 5730756.3 2492013 0 2642317.5 1995837.1 0 3321616.6 10336054.9 3095458.7 0 0 0 0 0 4137886.6 0 0 3130505.6 0 0 0 0 0 0 0 0 2828651.9 0 0 4049999.7 0 0 3033299 10602456.8 0 0 0 4091583.9 5069877.3 5339932.3 2930795 0 7082540.7 0 2812544.8 10120211.1 3150172.1 0 0 0 0 3572003.6 3043459.8 3231438.1 7669784.2 5105348.3 0 0 0 7239329.9 4239704.8 6969002.8 2443888.3 3956038.7 0 3305778 0 0 2801663.6 1177578.4 0 0 0 0 0 0 4349151.5 0 6348164.6 6146732.8 0 0 4996113.1 0 0 3428643.3 8260869.5 0 0 2493197.3 6919850.2 1860577.8 1874910.1 5414147.9 0 2349186.5 0 0 4664155.2 3585988.4 0 0 5044398.7 0 0 0 3094241.2 2085169.7 0 0 9280383.1 0 1742174.9 0 0 0 2106436.1 0 0 0 0 801.9875_41.1 C18437 Teflubenzuron 2M+ACN+H Unique NA 801.9875 41.1 4 802.4096_57.2 5269289.6 8481374.6 8968960.2 8265148.2 5039326.1 6890832.9 6168924.5 4743666.4 5270961.7 5680491.9 3701845.8 4928506.2 4591139.9 4108516.4 2815859.3 3357696.3 4523398 2876840 4591774.6 4260169.2 3895794.1 4605992.6 4112983.6 2533759.6 4777244.4 3182251.6 9026516.8 8207645 4690490.6 6544894.1 5010604.7 5166569.9 4923271.4 3570759.1 6479009.9 4480976.6 4712102.2 3928275.6 4053797.4 1479718.6 3422219.4 4097435.3 3341400.7 3784669.6 2539130.2 3294164 3705055.9 4676217.5 6344819.9 7379313.6 9722573.8 11879117.1 11236008.9 9495611.1 4660465.5 4516767.7 4550527.9 2756387.3 4926429.9 4713844 4780298.7 4185491.3 5178763.6 4593252 3904299.3 5233829.5 5795575.3 4782518.7 4775827.6 5048119.1 3103832.9 6008772.5 4851994.1 3564274.2 6495128.4 7851888.8 3154242.7 1975436.1 3635907.7 3133004 3635216.2 5051205.6 6216169 4433400.4 3981933.2 3736254.5 4387694.7 3452681.4 4042119.8 4966673.4 5866766.1 3400707.7 5595746.8 3999869.3 2890339.8 3402593.8 5543695.8 5438307.7 5312018.8 7094120.3 10776950.9 8024345.3 8245353.9 5401642.1 4576107.5 4089990.2 3053777.3 4507367.1 4518409.1 3809065.5 3884240.8 4429039.9 4750485.1 4483877.6 5236696 3476344.3 3110700.4 4833921.7 4515548.6 4013761 3962837.4 5027986.5 4111890.2 6188019.7 3909036 3971472.3 9345515.9 4799824.5 2918702.4 4384533.1 4016232.9 4040419.8 3664977.1 5249462.6 3447363.6 3944986.2 4249215.8 0 3004050.8 3455469.6 4521802 2658781.8 4050084.5 4425107.5 5716510.6 4237079.1 7181708.9 11480931.2 7628753.6 6116688.7 12666134.8 4798886.7 5084696.6 4365005.2 4189004.6 4822484.8 5111832.9 4377328.8 4998291.9 4254398.9 3845846.3 4944924 5105128.2 4618973.4 4950259 5115324.7 4122975.1 4864500.1 4056911.5 4061196 3248319.7 4316096.1 2953068.6 10989332.9 4875541.7 3265078.2 4117466.9 2704074 4693747.1 5687949.4 5220490.4 4370070 3998102.5 3876854 4433616.1 4971425.9 4479150.7 4014769.8 3581248 4039515.4 3604215.5 3007898.5 3873492 2860704.9 4988206.8 4294437.8 8993016 8531169.2 8936332.8 9563932 6972906.4 6311441.2 4489990.1 5399070.4 4214499.8 3625732.2 5010291.4 4211652.1 4544372.6 4269146.7 4642417.2 4325891.3 4618073.2 4577185.1 4586966 4500326.2 2776378.2 3907780.9 4639460.2 4535081.5 3959132.6 4943947.1 7681145.1 6300631.4 4229483.8 4273520.7 4865401.5 3934077.8 3847459.6 4649597.6 4016606.5 4529658.3 3516686 3875483.8 16095542.8 4424853.6 3911127.9 3863432.2 4843447.1 3957998.3 4454611.5 4285409.2 3545176.6 5994122.6 5670583.8 5993421.5 4058839.9 802.4096_57.2 - - - - - 802.4096 57.2 4 802.4998_55.5 6941456.4 9853903.2 10359173.4 6265433.2 7322904.8 13481341.4 7964563.2 3428806.6 0 9711575.3 18886941.6 5811642.5 6811657.4 7931848.2 5168327.2 6742359.2 9410847.6 7980204.8 9416347.6 8591868.2 13751453.8 7973465.1 7301311.8 7484140.8 6484331.2 7663629.2 8157090.5 8818508.6 7723105.9 8559051.8 5024673.8 0 8202294.4 7863428.3 6310673.8 7156037.2 7987101.4 9914157.5 8316626.4 0 7161540.6 5823173.7 5624223.5 7558296.2 8862572.3 20125536.7 9221978.5 8690971 6478111.7 7340082.7 6257162.3 4580865.5 7094213.9 8042599 13776758.5 8172166.6 6662139.1 8629811.8 11383993.4 8592174.1 10661742.5 7505979.8 8699642 8021124.1 6704378 3366567.9 8922810.1 7405443.9 10758220 10668920.6 8009152.1 6936787.3 2930228.1 5184590.2 6404082.4 7532756.2 9884640.2 9249128.2 9249410.2 10113801.1 10064553 9714434.1 11047962 8039350.3 7212559.7 16901456.9 4081026.6 17731722.3 6568299.1 8233745.8 9529177.4 7165291 7630472.8 6320170.7 4710955.9 8889183.9 8015548.6 6807038.3 6809025.3 5590995.3 4923554.9 7114586.7 6286079.9 10141288.9 10307914.3 6944252 9195152.2 9646457.5 7190187.8 15641271.2 6990344.9 7078467.1 10029552.5 8975062.9 8756982.4 4610183.4 6660761.5 8988157.5 5304682.8 9785284.8 8513908.3 9414017.2 3166120.8 7757831.1 7076544.4 16003978.9 0 7194426.4 9608786.7 8512261.5 7193079.4 8054572.8 9406897.5 7953061 9486275.4 7431160.7 9742444 0 7210487.9 6401523 18968173.5 5953798 5145908.2 7382679.3 11727928.1 9581906.5 5130320.3 6002148 5832232.7 5333326.4 6403778.7 6538902.5 6451728.4 9268536.7 5865809.9 10125215.2 5472090.9 5748029.2 8152713.5 11111569.5 5662110 5182642 9722657.9 19098523.9 10278162.4 19088537.4 5247062.6 12499490.6 9038626.6 7664322.1 8497604.2 7197857.4 7507441.4 6118237.6 7703999.5 8174518.8 8094342.6 4255135.3 6476821.8 9688135.7 8975240.5 7498011.3 7627337.1 7451247.5 8134948.7 7088222.6 8355831.2 0 15571775.9 10077799.5 6445453.3 8533942.9 7070988.9 7637456.9 7437524.4 5107566 8447732.4 8588697.4 7193587.8 6523379.9 7438526.3 7396091 6604661.4 9835130.9 22102493.3 7456666.6 12992643 7538911.1 10129647.6 9599446.5 9325350.5 9762194.6 10788557.7 8603551.4 9729947.5 7851348.4 6373801.4 5003708.1 5002308.3 5032295.6 7810342.9 6832789.3 7894323.6 7348210.7 6548443.7 8573966.9 8877793.7 5922603 7462876.6 9811084.9 16450682.4 9038449.1 8698299 9469390.2 0 6826233.1 6890742.5 7740978.9 8488953.9 7806161.9 5823307 5681094.1 5972130.1 5805958.2 7182020.6 3544495.8 8830010.2 802.4998_55.5 C06616 Erythromycin C M+2ACN+H Unique NA 802.4998 55.5 4 802.5741_30.6 0 0 0 0 0 0 0 0 0 0 0 5247015.2 0 0 1221340.8 1937578.2 10602929.9 0 0 2374418.3 2214841 12695260.1 0 0 1704683.7 0 0 0 3038810.6 0 0 0 0 2050985.5 0 0 0 20671937 1668819.7 0 0 0 0 4009208.7 0 1625045.7 1567712 0 0 0 0 0 0 0 0 2674373.2 0 0 3101808.3 1053937.9 0 0 3269975.1 24542714.5 0 2699887.2 3215223.7 2920862 5140088.3 4874562.2 0 0 15041961.6 2440380.8 0 0 0 859324 1831320.1 2370128.5 0 5627496.8 0 2996633.2 0 3822372 0 4747475.4 0 1498206.1 2831830.1 0 0 2237302.5 0 0 0 0 0 0 0 0 0 4754012.5 3133634.8 0 0 0 0 0 0 0 0 0 0 1657252.7 0 0 1861701.3 2428970 4331791.9 0 0 0 5024520.6 7443242.8 0 1845540.9 0 3070360.5 0 0 3675232 0 3244742 0 0 0 2045191.1 0 2074520.9 2846672.1 3595474.8 0 0 10533443.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4171198.5 0 2646351.3 1045980.6 15662659 0 0 0 0 0 0 1192446.1 0 0 18337246.5 4144529.1 0 0 0 0 0 4349793.9 0 0 0 0 2374134.4 0 0 0 0 0 0 0 0 16338147 2156606.4 19117844.1 0 0 0 0 0 0 0 0 0 1909227.2 1828087.6 0 0 0 0 2389497.8 0 0 0 2851602.7 0 0 0 0 0 0 3942865.4 3562594.9 0 0 3973145.2 0 0 0 2697579.2 0 0 0 0 0 0 0 802.5741_30.6 - - - - - 802.5741 30.6 4 802.5955_35.1 0 27371633.4 36716585.3 36893448.7 0 0 0 0 0 0 107646835.5 0 0 0 0 0 0 0 73085311.7 0 0 0 0 55382346.9 0 38645380.3 42576923.3 39773549.1 0 129428002.3 0 0 96072676.7 0 0 93864736.9 45170990.4 0 0 0 0 0 0 0 0 0 0 0 36468004.4 44709607.4 28764790.1 29722793.9 37239384 56476288 0 0 0 0 0 0 0 82510475.2 0 0 0 0 0 0 0 0 88783905.3 0 0 0 44157442.6 47580575.8 0 0 0 0 75892456.3 0 0 0 0 0 0 0 0 0 0 101978427.2 0 0 0 0 0 46199438.8 28821409.3 21053667.3 39553483.8 40021895.2 54970448.5 25321813.9 0 0 0 0 0 0 0 0 0 0 109541641.1 0 53591174.1 92690195.5 0 0 0 90562665.4 0 56766245.1 0 0 7433887.6 0 68253639.9 0 0 34499669.6 5941482.7 0 0 44560283.7 0 3378694.1 0 0 0 0 0 0 0 0 55752404.4 55241070.5 42590922.3 43364386.3 51036135.4 51955248.8 0 50243807.4 0 0 0 0 0 0 0 0 91896350.5 0 54598598.9 0 0 0 130121832.7 0 0 0 0 44691266.5 49550266.6 74786311.7 83537196.8 0 0 0 25226810.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60122977.9 29314642.9 32089062.6 37680113.6 50304002.5 50418131.4 0 32650104.5 0 0 0 0 0 76000982.2 0 0 13520307.4 0 0 0 0 0 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225582675.6 29196730.9 804.5502_43.9 C20466 23-Bis-O-(geranylgeranyl)-sn-glycero-1-phospho-L-serine M+H Unique NA 804.5502 43.9 3 804.6034_42.9 0 0 0 0 0 0 0 0 0 0 6204310.3 0 0 0 0 0 0 0 9006737 0 0 0 0 1316092.4 0 0 0 171760.9 0 7635528.8 0 0 6526657.7 0 0 6181941.3 0 0 853984.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1059455.7 0 0 0 8226600.4 0 0 0 0 0 0 0 0 9932820.2 0 0 0 0 0 0 787525.6 0 0 4604849.1 0 0 0 460176.6 0 0 938884.5 0 0 0 12386270.9 0 1468184.7 0 534886.2 0 0 0 0 0 1516568.7 0 2574348.9 0 0 0 0 0 0 0 992448.8 0 0 17732595.8 0 4122052.9 5389376.2 0 0 0 5008382.5 0 0 0 0 0 0 6667760.4 0 1015284 0 0 0 0 2230281.7 925541.1 0 0 0 0 0 3679031.8 0 0 0 0 0 1907930.6 0 0 0 0 5848128.1 0 0 0 0 0 0 0 0 3758250.4 0 0 0 0 0 10282179.1 0 0 0 0 0 0 5253792.9 6065363.7 446969.6 0 0 0 0 115394 0 0 0 0 0 516825.9 0 0 217725.6 0 0 0 0 0 0 0 0 0 0 0 1641572 1978630 0 0 0 0 5821572.3 0 1327029.5 0 0 0 857613.2 0 0 0 982111.2 0 0 0 0 2431767.7 0 10788350.5 0 0 0 0 0 0 0 0 0 0 0 13389825.3 0 0 0 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13655870.1 7418020.9 7315173.4 6981524.7 6943772.2 7135148.7 8068664.7 7794419 7714173.2 8511471.2 7533335.5 2636084.9 8907812 14507196.9 7555369 14526793.6 7202651.3 7195884.1 12731465.9 13756726.5 12639306.9 17305809 6627848.1 7321849.4 805.3466_65.7 C02886;C07809;C18633 S-Hexyl-glutathione;S-Hexyl-L-glutathione;Flavoxate;Nogalamycin 2M+Na;2M+Na;M+NH4 Multiple NA;InChIKey=SPIUTQOUKAMGCX-UHFFFAOYSA-N;NA 805.3466 65.7 4;4;4 805.3785_65.6 5896513.5 8683015.3 0 0 0 3710327.7 4095532.3 0 11436554 0 0 0 4975911.3 0 0 0 7767080.7 8591987.7 13024064.9 10530787.6 9235831.4 8122401.9 0 0 13163765.5 0 0 9243466.3 6056375.6 7268239.4 0 7517718.9 7088816.7 0 0 4002956.3 8960541.6 12363181.6 9064547.2 5340101.8 0 11105700.8 5482821.7 0 0 5990846.6 0 6873848.5 0 7930659.7 14296438.2 8441985.3 10667752.8 0 0 0 7961643.9 0 2484780.3 8704930.8 16842895.8 12262282.1 5548026.1 0 13256554.5 0 6972676.1 6149017.5 0 9720532.9 11843507.4 7525188.1 13630513.2 8843600.9 0 0 5299927.7 10549359 7682802.2 0 7554680.6 7392779.1 9094222.4 3514024.3 8646552.3 8061751.8 8400239.9 8897526.3 7994660.9 6137481.5 0 7277432.4 5062864.7 5214850.7 4754941 0 7184549.2 0 0 0 0 7640468.4 0 0 0 7158794.8 7703051.9 8757169.9 3275759.5 7614767.1 10340971 5120566.1 0 12095196.2 13225687.1 0 4827201.2 4401562.5 6018268.3 0 8722269.4 0 10001002.2 6629797.7 0 6002778.9 0 7136124.4 11476487.3 0 7655862 0 13286346.2 5514688.1 6676154 7167291.1 0 0 0 0 0 9724305.5 8160502.1 12301311 0 0 0 7529358.1 0 0 0 0 0 0 0 5467339.9 9920808.4 8344178.5 6835465.8 6803815.8 8825374 8602703.9 6607775.3 0 5942053.9 0 6273896.8 0 0 7801877.4 7031782.6 7234600.5 8828017.6 19087076.3 6195259.3 14655234 8857989.2 6606379.2 0 0 0 0 6353191.3 14932549.1 0 0 10339258.1 6348049.3 0 0 7630623.5 7512300.4 6348062.2 0 0 5632706.7 0 0 0 13566197.1 0 0 0 5982235.6 0 6164798 0 10606914.8 0 0 6563548.4 6470309.5 12233959.5 0 0 0 0 6832053.8 5542119 0 0 8308250.6 0 0 7386818.4 12967865.9 0 6895985.8 5414865.5 6617549.5 0 0 0 5295840.7 0 7326344.9 0 0 0 10029543.9 5868098.8 0 0 0 0 16430894.7 0 805.3785_65.6 C09189 Stevioside M+H Unique InChIKey=UEDUENGHJMELGK-UHFFFAOYNA-N 805.3785 65.6 3 805.5115_40.7 0 0 0 0 0 0 1646695.8 2782879.4 0 0 1190841.3 0 565212.5 0 816754.5 1435005 0 0 0 0 0 2104805.3 0 0 2012914.7 0 0 0 0 0 0 0 0 0 3213520.6 0 0 0 0 0 0 0 1211586.9 0 1140226 0 0 0 0 0 0 0 0 0 1912627.3 0 1023699.5 1573638.7 0 0 2553695.4 0 0 1610205.9 0 0 0 0 0 0 0 1773780.5 0 0 0 0 1670771 3917850 0 0 0 0 0 0 0 0 0 0 1107063.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1933766.5 3513513.6 772733.7 0 0 0 0 1037059.9 0 864787.6 0 1709173.6 0 1887923.9 0 0 0 1190209.4 0 0 0 451271 0 2251467.1 0 1106669.7 924613.8 0 0 2116421.4 2121043.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1688483.6 0 0 0 0 0 0 0 0 1155487.3 0 0 0 0 0 0 0 2793098.1 0 0 0 0 1520039.4 1789647.1 0 0 2192136.6 844645.3 0 0 0 0 0 0 0 0 0 0 1500812.8 0 1245482.9 0 2577676.4 0 0 0 0 0 1191902.8 0 0 2942076.9 0 1073079.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 792327 1108780.4 0 1070943.7 0 0 0 0 0 0 0 0 0 0 0 0 2772051.5 1349130 0 0 0 0 0 805.5115_40.7 C11312 Oligomycin B M+H Unique NA 805.5115 40.7 3 805.5398_31.6 0 3739529.4 21449140.5 19647251.3 0 0 0 0 0 0 2576925 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29051229.3 26578194 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17356212 24231853.5 7776875.4 0 26703575.4 22348041.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20037176.1 16848885.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55104.3 0 0 0 19738678.8 28961448.4 5536975.7 0 12604791.3 14363434.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19075490.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17770227 19141264.4 5682061.2 7232499.4 9255119.4 28766441.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19602130.8 26871407.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22071593.8 16434088.4 2000368 0 24355186.4 29541365.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20639829 12722779.5 0 0 0 0 0 0 0 0 0 1000915.1 0 0 0 0 0 0 0 0 0 13480824.9 30050787.8 7967322.6 0 805.5398_31.6 - - - - - 805.5398 31.6 4 805.5543_46.8 18127317 69086114.3 260048496.6 257298960.6 14405251.7 25611891.9 14508254.5 11362536.5 11393630.3 13220095.8 8427508.6 15776917.9 15364917.8 17856580.5 17325848 20476240.7 9841035.2 16532403.4 7632080 18998100.1 19788982.3 18376891 17526112.4 13187347.9 19422696.3 270711183.5 258910424.2 10391280.3 21590094.7 13259479.7 16360994.3 18904177.8 17073149.3 8190272.2 53011936.5 9045147 11452597.5 16381113.6 15734560.8 19950358.2 10341734.9 22543421.2 14730542.9 17100313.2 9388467.9 20938528.8 13107978.9 12856443.5 239407818 240045322.9 82338117.1 60368404 227417378.2 229814406.1 17454100.1 7904366.8 12000070.1 9716011.1 15693290.2 15422906 15136230.7 9634790.2 14056382.3 17105994.4 15956115.7 22406891.8 22220095.6 4557136.5 16822969.5 16061353.5 4719888.4 12484222.8 8930520.9 13641164.8 254142870.6 245468820 11402969.3 11866203.4 11993822.5 15661236 7444119.2 17103444.9 51034424 12574593.4 12504853.9 13803192.1 6360826.7 4755749 16328923.6 12632430.7 24039234.3 15176711.3 8596087.6 17237772.1 18720772.9 10880421.6 10886137.5 265323245.6 254361886.4 82007585.2 66297593.6 259978300.6 271432016.8 21747710.9 12449690.3 13719471.6 12850938.3 15874782.1 17869173 18332871.5 16005785.6 12366406.4 12076780.2 13758354.4 13990362.8 9891824.2 18146030.6 5458732.2 15837966 9513690.1 11988228.1 11874322.3 12658452.1 277875371.6 19122357.6 21429195.8 80445934.1 10629048.2 9052659.3 10876443.4 10743089.4 11752755.2 22942170.4 14686961.8 8285130.3 11667577.4 11797797.4 175631837.7 12907372.9 15597574.8 9067083 9018403.7 10798150.3 14835167.8 24243657.6 23257180.9 240411094.1 231881216.8 75449758.7 92546317.4 222370828.7 270856474.5 11175718.5 11388204.3 38060119.2 18988006.8 12748118.8 11252053.3 7413297.1 22118333.6 15248661.4 17344431.9 12125783 11517117.1 17391059.1 44870698.1 14307461.8 12068932.6 8044708 14000071.5 13705741.6 10101699.5 10931516.2 252844634 286222891.4 7372731.9 9629053.4 21332920.7 14810900.1 19177410.3 8885383.7 9040002.8 11591237.1 8527632.3 14282360.2 13006413.2 12280666.4 15509345.5 17413089.7 14867660.6 15834359.6 8048678.9 17390392.8 13400362.7 14974127.2 29192884.3 243955630.6 176133935.7 85135762.3 58905883.3 247692629.1 243227589 16676468 15309922.2 15717573 15291066.9 13083998.9 14148046.6 15425785.9 6266432.4 8064801 11608607.4 26458176.7 12819315.8 8919611.6 14306479.2 15350757.2 9204785.6 18983022.4 16074488.5 13259811 13795786.4 250999604.2 228926757.9 6553441 10156453 12241928.1 10965031.3 13969756.3 9535326.3 6230520.3 9919276.6 29587302.7 17095469.7 128547577.5 16020355.3 20712251.9 8242331.9 7168109.4 13835346.8 15420933.8 11921856.1 9429770.7 256218757.1 246205628.3 68296285 8501513.1 805.5543_46.8 C11607 N-Acetyl-leu-leu-leu-leu-leu-tyr-amide;NAc-L5Y-amide M+NH4 Unique NA 805.5543 46.8 4 805.848_65.7 12469510 9161130.7 10502137.4 11067277.5 8645275 8501453.5 11182983.7 10721481.4 12931344.7 8467186.3 9132242.5 10446683.6 6500313.3 9801097.2 10312606.5 9520726.5 6604117.5 5986780.1 11878375.9 10642452.5 13245792.2 9269730.7 5152331.4 8378119.3 10387260.5 10604184.4 12134193.8 11874227.3 9282550 8114563.7 8993559.3 6872838.4 7428950.2 12347575.9 8624438.4 8896070.4 9485966 9210343.1 11924035.4 11992975.5 9471752.9 10279872.9 9119152 6393420.5 9662009.9 6507729.5 8544684.3 7893323.1 9033950.2 12752397.8 10139613.4 12869897.9 12168733.1 14069026.4 9003862 9026497.3 8939118.5 10129312.5 7551155.1 5665908.4 10350411.9 10619995 8820036.1 9815614.1 11384654.8 12824427.9 9179055.5 9858475.8 7362790.2 10080304.3 11421819 10386474.3 10628341.5 9281612.2 14258819.5 9272711.5 10087446.5 11467103.5 9815140.9 7248097.7 10989634.8 6649484.8 10631698.6 7022789.6 10168037.6 10077590.1 11052876.9 10568012.2 7402175.8 9359040.5 7225881.4 7643225 6656627 6753023.1 8920874.9 9721672.2 9811062.7 10025130.3 12789117.8 10433124.8 9687068.8 9247337.8 11729085.3 10042428.4 11246419.8 11400298.8 11088795.8 11183390.7 7696741.9 10187787.3 9604951.4 8828156.3 8157614.3 10064709.4 11376420.8 9553169.4 9198780.9 7909309 8031276.7 9157096 7719046.7 11042348.7 7798855 8894106.3 9391857.9 7694925.1 6004315.9 9943923.1 7879605.6 7621121.4 8535366.1 8447004.1 11018226.4 11349459.4 11661260.2 10872906.1 8587809.6 2046561.5 8398061.9 8474033.9 10616038.4 11654481.1 11204352.5 9726491.6 11542468 11020546.2 9561899.7 9462571.1 15042723.5 8753915.6 7817456.1 8781385.3 6313430.3 9964994.6 5700708 7602478.5 11262857.4 10940398.4 10317617.8 7286624.3 9909621.4 8323982.4 8694420.5 8408230.9 8666436.9 9443237.4 7862211.3 10632785 9510315 7139235.8 11364567.7 9333493.9 13136936.6 13043876.7 9134282.4 16538402.7 8973124.2 10641522.2 11383358.5 9815703.5 10170425.3 9199606.3 10266359.8 13620626.3 8978850.6 10195842.3 10145473.7 9679911.9 8520242.6 10339006.2 8936560.6 7375050.1 9578819.6 11077589.1 12952100.1 11818129.1 7767214 8157792.6 9748669.9 11822921.9 14075848.9 13418309 8367390.7 8019315.6 8214600.6 11524911.3 6762391.1 12016119.9 12482028.4 9159494.3 11008952.8 7333208.9 11614388 11887904.2 11324244.9 9839797.9 9269820.6 7016983.7 9792281.5 11004914.9 10649710.4 11568257.8 11864579.2 12396165.7 10678025.1 10747451.5 9338069.1 9167760.1 8703289.6 9857745.5 8111234.2 9297922.7 10918365.3 7724789.5 3001804.5 9697852.1 8524630.3 9760442.5 9717804.6 9201324.2 8058263.1 8111016.8 7295085.1 9864396.5 9126212.1 9965510.3 9463715.2 805.848_65.7 - - - - - 805.848 65.7 4 806.3483_65.6 3454521.2 0 4922601 0 2284574.3 4657309.3 1585909.8 2965032.1 3673098 2370521.8 3811396.2 2678077.4 2312502.5 3477670.5 2355439.8 2708721.3 0 0 3365207 2632472.2 4385939.3 2291272.1 1976551.5 3378849.9 7315664 2727261.7 8678273.2 0 2994037.3 3977754.8 6711081.6 8912362.5 2576907.6 3148386.9 1830232.5 3073194.1 0 2857440.4 7082769.9 2602346.5 833016.1 3845954.9 3100043.6 2263832.1 3960409.9 3624105.5 3769709.3 2567112.6 6064249.4 3091725.6 2523773.6 3804748.2 3858095.3 5975617.8 4575675.7 1831990.2 2439286.9 2383159.7 0 3059692.6 6626806 0 6165953.2 2078567.9 4284315.3 4369523.7 6057174.1 3114645.4 2320677.8 6019040.8 0 278612.9 3489806.9 3165714.8 1986296.4 2721531.6 4255154.8 3262487.3 2845026.1 2272663.5 2852251.7 1840889.2 3030923.6 1585752.6 2258369.1 9880497.7 2933817.9 2314219.2 2687754.3 3144636.2 5465684 4147675 3495951 4130556.5 2233482.8 3013771.7 2062099.1 0 3848374.4 4129032.6 3388622.2 2379899.4 2821357.5 5130104 2363161.8 3154216.1 2725687 2727616.6 1860387.1 0 0 3169038.9 3133814 2974075.8 2883681.6 2492245.1 1753958.6 7925296.8 3053078.8 4230313.4 2168111 2915728.5 2455969 3792120.3 3224726.1 3364555.7 0 5330898.6 2759032.2 0 2438243.5 0 3874870.4 4015122.2 4339604.2 4811347.7 2485297.5 0 2673877.4 5574862.9 1433592.6 3199250.5 1740436.6 2972068.9 3214956.3 2459890.5 0 3560030.4 10552446.6 2441921.8 2269105.5 3074392.9 2941693.5 3358018.8 2020561.2 1576444.2 3305619.7 0 2782867.6 2928966.9 3108118 2095646.1 2994169.7 3281393.5 2943322.4 3755720.2 1876989.1 4207550.9 3443281.3 4167057.1 2846988.7 2450390 1810598 9168760.1 3919684.1 0 3087484.1 5030198.8 10448279.6 3002978.4 6314470.9 2413873.3 2871763.3 0 2313089.2 4580950.1 3586469.6 2992176.5 3473321.1 2688109.8 4757845.2 2736926 5106538 3519635.8 4269684.7 2516580.7 2352315.6 2817550.5 3847042.9 8072134.7 8680910.3 6250701.2 2682787.4 2332359.7 2894288.4 2853494.4 3782473.9 4195409.5 3291597.6 3294031.9 2676561.2 4436481.5 2756531.6 2875238.9 3048084.3 2746077.2 3696667 3089775.9 2925025.1 2807780.3 11694645.3 2998273.4 3952542.6 0 2645970.5 3893759.5 2817340.6 3357520.9 2789606.2 5721760.6 2546489.6 3626855.2 2737032.7 2976695.7 0 2507735.1 2292837.8 3997088.3 3736739.7 2847173.9 4758791.5 2823955.3 3400186.4 2263253.9 2669879.5 2291319.9 4653734.9 806.3483_65.6 C08439;C11269;C15734;C18650 Phalloidin;Phalloidine;Virginiamycin S1;Virginiamycin factor S;Patellamide A;Furathiocarb M+NH4;M+H-H2O;M+ACN+Na;2M+ACN+H Multiple NA;InChIKey=FEPMHVLSLDOMQC-UHFFFAOYNA-N;NA;NA 806.3483 65.6 4;4;4;4 806.4491_56.6 0 7794504.8 0 6962007.5 0 0 0 0 0 0 0 0 0 0 0 2257113.7 0 0 0 0 3527974 0 0 0 2105014 0 6961318.1 10373706.6 4635971.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6226013.3 0 4304705.9 5457100.7 9315386.3 9144219.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3566285.7 0 0 7757968.9 5652222.8 0 0 0 0 0 0 0 3579655 3705777.4 0 0 0 4108792.4 0 0 0 0 0 0 1991550.3 0 4188986.4 5943167.9 6898416.9 5366299 4997075.4 3703903.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5203579.8 0 0 0 0 0 0 0 2701402 0 0 0 7063631.1 0 0 0 0 0 0 0 0 8540486.1 0 6794644.5 8078160.2 8400569.6 6118531.3 4659506.4 5127949 0 0 0 4177995.1 0 0 0 0 6946125.7 8727066.2 2548358.8 0 5481486.2 12822203.4 0 0 0 0 1860032.5 0 0 5343160.5 5462295.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8890998.9 0 0 0 0 0 0 6868489.7 4824846.4 5297337.3 5330424.1 5468590.1 7031378.4 0 0 0 3470076.9 0 0 0 0 2266821.8 0 5565177.3 0 3430285.4 0 0 0 0 0 0 0 5077402.8 7230911 0 0 0 0 972611.4 0 0 7848433.2 0 0 0 0 0 0 0 0 0 0 0 8612130.3 5930897.8 4102220.2 0 806.4491_56.6 C11982;C15732 Avermectin A1a monosaccharide;Chivosazole E M+ACN+Na;M+H-H2O Multiple NA;NA 806.4491 56.6 4;4 806.4765_56.5 0 0 6084421.4 0 0 0 0 0 0 5197732.4 4561753.1 0 0 0 0 0 0 0 0 0 0 6222154.1 5156857.9 0 1666698.6 4169797.2 0 6644587.3 0 0 0 0 0 0 0 0 2802596.9 0 0 4472066.7 0 0 4701741.3 0 0 0 0 4637547.2 0 0 0 0 0 6761569.6 0 0 0 0 0 0 4171330.8 0 0 0 0 0 5205289.7 0 0 0 0 0 0 0 0 0 0 0 3653202.9 0 0 0 0 0 0 0 3880833.6 0 0 5342746.9 0 0 6205610 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3317787.1 0 0 0 0 0 0 0 0 0 0 4235556.2 0 0 0 0 4574665 0 0 0 0 0 0 0 0 0 0 0 0 4656783.3 0 0 0 0 0 0 0 3967283.5 0 0 0 0 0 4858409.4 0 0 0 2637645.8 0 0 4990955.2 0 0 0 4120928 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3954556.1 0 0 5514425.5 0 0 4070380.1 7486952.3 0 0 0 0 0 0 3074455.6 0 4370761.6 0 0 0 0 0 0 0 0 0 0 0 0 5999571.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5466315.8 0 0 0 0 6971327.5 0 0 4402761.4 0 0 0 0 0 0 0 806.4765_56.5 C06955;C17041 Digitoxin;Ophiopogonin A M+ACN+H;M+ACN+H Multiple InChIKey=WDJUZGPOPHTGOT-XUDUSOBPSA-N;NA 806.4765 56.5 4;4 806.4936_56.1 4636068.7 0 0 1031116.1 0 0 0 0 0 0 0 0 0 0 0 2463434.4 0 0 0 0 3216218.5 0 0 0 12354.8 0 0 0 2548502.6 5517618.1 0 9222924.7 0 7549160.6 0 0 1604643.6 0 0 0 5494123 0 0 0 0 5652560.5 0 0 0 0 0 0 0 0 0 4602229.8 8407128.6 0 6380303.9 3171044.8 0 0 5625772.7 0 0 4700045.9 0 0 4217272.3 3675501.1 0 0 0 3966778.1 0 0 2619816.5 2556858.1 0 0 0 0 0 3800190.3 1723752.9 0 0 4015739 2622114.9 0 0 4483998.1 0 0 0 0 0 0 0 0 0 0 208428.2 0 4145511.4 0 4974922.7 4366697.9 0 0 0 0 2008133.7 0 0 1862489.6 0 0 0 3820946.2 0 0 4067324.7 0 5506746.2 3986327.5 0 0 2090898 0 0 0 4768993.8 3629783.4 0 3934355.3 3253762.9 0 0 0 0 0 2498727 0 0 0 12621893.1 0 0 0 18661623.3 0 3177892.8 0 0 0 0 0 0 4353003.3 0 0 0 0 0 0 0 0 0 0 0 4009045.9 0 2956866.4 0 4696828.4 2974005.3 3903295.5 3335288.1 0 0 0 0 0 0 3492769.7 3908422.1 0 0 0 0 0 0 0 0 0 0 0 0 0 470529.8 1577011.3 0 0 0 3064428.2 3306665 0 0 2446926.3 0 4680470.7 0 3894760.1 4496392 0 0 5440151 0 0 0 5902594.2 0 0 0 2326370.1 0 0 0 4729259.3 0 0 0 7702973.8 4313024.7 0 0 0 0 0 2188600.7 7179653.9 0 0 0 0 0 806.4936_56.1 C07412;C13880 Pyrvinium;1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine 2M+ACN+H;M+2Na-H Multiple NA;NA 806.4936 56.1 4;4 806.567_35.1 485255917.7 494506776.4 511334446.4 536930384.5 610318361.7 627978574.4 391530388.4 563926301.9 434861329.7 785622458.8 261721056.9 551180731 705724292.7 630948056.3 628833127.8 736575811 714006434.3 646517823.8 271761995.1 774691083 737749693.7 613966515.6 463528449.1 412078298.7 573779363.4 536206907.4 544797672.9 261959717.5 595851497.9 359545610 646360953.2 728068667.9 294460033.1 698023846.4 1516735297 275026276.8 418181868.6 520134516.7 477418557.4 911130256.8 432331611.8 707563459.2 703446594.9 874476998.9 685853819.3 670228663.2 704669291 557851235.7 547156970.5 508992599.6 527189304.4 577088458.7 559482814 585419767.1 586702683.8 557356764.8 441678541 433633400.1 656341668.6 533155348.6 518605155 317044149.1 606082163.9 633871194.7 495436520.4 695330211.4 865002200 467458083.9 622195867.9 779774078.3 324425681.8 536053841.3 508846211.2 637908069.5 577667147.8 575894973.5 506992468.4 563906948.7 419312540.2 759647013.5 355011939 767664161.6 1719023088 524419392.5 491948366.8 699636457.9 475604732.5 703356764.6 589091275.7 786661678 641855974.7 362529049.1 410382867.9 833002973.5 560750418.5 429466702.3 606453965.4 496842113.4 518333308 456027725.5 489068332.9 492542399.9 533997473 709723843.9 489004695.4 448794627.3 568854082.5 492299534.4 501375682.4 673471237.4 654052827.1 428622395.1 548351645.5 627142460.2 441413772.1 604915047.4 561689156.2 463837006.3 615704679.9 496697939.7 617960519.5 466945205.2 498575918 550510414.9 973558909.8 762648334.3 1728091428 457198555.8 404790389.8 571850004.6 368935368 470804404 714850326.5 482726876.6 350612082.7 455555930.5 580936137.6 717036742.2 527235248.5 500826534.7 655160419.6 576691403.8 571815641.4 616795095.4 741723704.8 898826470.6 645071963.8 708597159.7 566494791.5 619217619.5 667396983.2 448400171.1 621227957.9 563595023 1051947658 669906939 489649896.1 441610647.1 388871943.6 872602964.3 546334918.3 486155944.7 363371842.5 397199986.7 681713250 1492366053 522066783.5 543735684.7 272760885.4 560302692.1 474881820.5 670611544 446813246 597517464.1 475121372.4 359842957.7 273281301.7 649261386.6 761272984 623794003.5 348817534.7 548541071.8 534185126.9 522819006.2 703828670.4 500950501 566085939.2 696555980 810510485.2 599731768.8 477886215.1 499416130.1 707966817.6 662788818.6 589290664.4 772003958.1 904999502 652798568.4 439506220.1 430715801.6 531185548.6 554647187.5 780025479.4 643689645 696133855.3 809726206.1 731457752.5 698343803 421129596.6 220855406.6 336819929.1 415965892.4 874225870.5 329373712.5 454664023.4 1057203219 424199739.6 475949408.7 972534820.5 641985633 651380594.1 641935225.8 580737625.5 546381032.4 434796001.1 417593826.2 415378674.9 486432682.3 536322526.9 729695373.5 457805731.6 724991156.3 1104212779 583420319.8 594670503.2 1077817631 623328843.2 476028348 249166095.3 764300573 532208735 430561119.4 544738012 488949637.3 503724222.2 420596894.3 524123130.7 806.567_35.1 - - - - - 806.567 35.1 4 806.8959_65.5 6687964.4 3686111.4 3980299.6 4726600.2 7064734.8 4473361.8 2812220.3 2822981.6 4190323.4 4849030.6 4051528.1 4803635.1 3637665.3 4863836 5108934.9 2840523.6 3789153.1 2600489.1 2396097.3 2166424.2 3759261 3830554.5 3898983.7 4089126.5 3823847 3490227.2 3885135.6 5290178.6 3586706.6 2070439.8 3901646.1 2629569.2 3963646.6 4157195.1 5263085.4 4825937.7 2750677.9 3803824.9 3994669.5 4775214.8 4951497.3 2392532.8 5359358 6015237.8 4467162.4 6321669.4 6718401.8 7792115 3524111.8 4377510 6533515.2 5162647.1 4236373.5 4704250.2 6001074 4130538.1 4294334.4 3676175.7 4735717.8 3933906.1 3861979.1 4043566.1 4280113.1 5040407.5 4278040.3 3493318.9 4443546.3 3925293 3910440.9 3852527.3 3333612.8 4252640.9 4296519.3 3519572.6 4618685.7 4147347.1 4703261.6 4217535.7 3891541 5438393.9 4354919.9 6378537.9 5078239.5 4196062.4 3719170.3 3949179 4238895.7 3436638.2 3687129.5 3769989 4644423.7 3046851.5 12508907.2 3884971.7 3955991.6 3614241.7 3592226.1 4124561.6 4177437.6 4561183.5 4476658.5 4842840.7 4997413.3 2610736.5 5500360.6 3674640.2 5156921.4 5071202.7 4871928.5 3916620 3748060 3422895.3 4099012.7 2917076.1 3769432.2 4016304.3 3714933.4 4537536.7 4011358.1 3924063.1 3336002.7 4349833.4 3790667.5 3009524.2 5189262.5 3205298 6850490.6 3029611.8 3330182.8 4015837.4 3781169 4343894 3335790.6 3779102.2 4134568.8 3459451.3 4018168.3 10256946.8 3037193.2 6780148.2 4852352.5 2826570.1 4370616.5 4728930.8 4501378.4 2577409.9 4906061.3 4907823.5 5363153.7 4865117.3 6196947.3 4015505.6 5080249.4 2108836.3 6135933.4 1119911.8 6431405.9 4348426.6 5816354.3 4369485.8 3189176.7 4402612.1 4653007 4256327.4 2268630 4841635 6943462.3 3937656 2917296.6 4559822.6 4138539.4 3628049.8 4457208.8 6025825.4 2947664.9 4191714.8 4873625.4 3143643.6 4642598.9 5960926.9 4206349.3 5778410 3725134.9 1781496.7 4362406.9 4865434.3 3993978.4 4565652.4 5429412.5 5121410.4 2238069.6 3479722.4 6111042.7 4540065.1 4311199.5 3729813.2 4462312.2 2644183.3 4032338 5987824.4 4839985.9 5650829.7 2679280.3 4092679.3 3713153.3 4284424.1 3701860.5 2724694.8 4645624.7 5203970.1 3064230.2 4477956.9 3206103.8 4312184.8 5128427.5 5154199.3 6362842.5 3150100.7 6280383.1 4777283.1 6088251.9 6269639.3 6001372.2 4787345.9 4906929.6 3699328.8 5779642.3 3391805.9 4759853.3 3730308.3 3392744.8 6316877.3 3111574.2 4689510.9 0 4214016.4 4886473.6 3299243.8 2991083.3 2608525.5 3368748.3 2411485.3 2495340.8 3211311 4162285.2 2562137.7 4467843.1 806.8959_65.5 - - - - - 806.8959 65.5 4 807.0542_60.4 6971008.2 0 0 0 0 2376517.6 0 0 0 0 0 0 0 3378409.6 0 5255363.2 0 0 0 0 0 2583269 2577995.9 0 1988667.5 0 0 0 2633861.9 1950618.9 0 2513613.8 0 8568594.7 2074726.4 0 1730073.8 0 0 3276088.6 2063839.1 2015832.7 0 0 2271564.9 0 0 0 0 0 0 0 0 0 2981932.3 2537080.7 0 0 3062639.5 0 3038346 2558534 0 5704897.1 2057500.6 4198495.9 1092136.5 0 2732979.3 2498770.8 2613085.8 1262260.7 0 2932773 8066937.5 0 0 0 0 3128964 0 0 5235164.8 0 0 0 436600 0 0 0 1949778.4 2270828 0 3028290 2493794.1 0 0 0 0 0 0 0 0 0 2431918.8 0 1819269.4 0 2166065.6 0 3324660.8 0 0 0 2977961.1 0 2297696 8690445.6 0 2208192.2 0 0 0 0 0 1358567.8 0 0 0 0 0 0 2443589.6 0 2360630.7 842159.6 0 0 0 2936336.6 4036696.4 0 0 0 0 3218518.7 0 0 0 0 0 0 0 0 3038210.2 0 2893588.3 0 0 2358128.7 0 0 0 4840575 2268705 6547423 0 0 0 2760175.6 0 6234354.1 0 0 0 0 0 0 0 0 1564468.4 0 7934397.2 0 0 2100844.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3335235.3 2672761.7 0 8724854.8 0 2218685.4 0 0 1898535.3 0 0 3688612.1 0 5650804 2858974.7 0 0 0 4190208.9 0 802291.1 0 0 0 0 0 0 2253142.3 0 0 1856495.5 0 0 0 0 1641500.6 0 0 0 0 0 807.0542_60.4 C10908;C11755 Fluthiacet-methyl;Epithienamycin E;MM13902 2M+H;2M+Na Multiple NA;NA 807.0542 60.4 4;4 807.4374_56.6 0 3200010.4 2633426.5 4075769.7 0 5661482.2 0 0 0 9957719.3 0 0 0 0 0 0 0 0 0 0 0 3860152.9 8115964.2 0 9173973.1 2237596.2 3590650 0 0 0 0 0 0 0 0 0 5093348.2 4409607.6 0 0 0 5062930.6 0 0 0 0 0 0 2459533.6 3197526.5 2779776.5 3415761 5743106.5 2109139.5 0 0 0 8442425.9 0 0 0 0 0 0 4664609.6 0 7982278.2 0 0 0 0 0 0 0 0 3046845.7 0 9218976 0 0 0 5808935.6 0 0 0 0 0 0 0 0 0 0 4919511.9 0 0 0 0 1816135.3 3165688.1 3585860.6 3760516 5148299.1 2521273.4 0 0 0 0 0 0 0 0 0 0 6652056.8 0 0 0 0 0 0 0 0 0 2233671.4 0 0 2973943.9 0 0 0 0 0 0 0 5282384.1 0 0 0 0 0 0 0 0 0 8508644.8 0 0 0 4090236.1 4332479 2392247.2 2263788.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2519910.7 0 0 0 0 3509751.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3238352.5 3231915.7 0 6757645.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2989314.8 0 0 9481594.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2925022.3 2432261 3071618.7 0 807.4374_56.6 C15713;C17004 Nodularin;Kalihinol A M+H-H2O;2M+Na Multiple NA;NA 807.4374 56.6 4;4 807.5707_36.2 255136529.3 257956703.6 251689172.3 266437160.3 319587306 328721659.7 211050384.6 302028090.9 231378922.9 406750353.5 142129946.7 288297132.4 359505387 318872690.7 319361510.6 380830817.6 371112389.1 326244586.1 142780640.8 403192643.8 374345136.5 318843548.9 235277409 214876910.7 296419188.6 258010949.4 270251639 138275515.1 307730743.7 196139527.1 334711182.4 371407992.2 151969402.3 353894950.2 793842658.6 141822931.6 219600657.8 261554201.7 245636746.1 452822784.6 211481191.9 362722361.7 380770549.1 433126942 347931424.7 346850159.7 358086351.9 282400540.5 265010610.4 251366785 264506638 295423243.6 276384195 289310792.2 305450105.8 287076094.6 227114261 223963341.9 341073893.4 272883717.1 271463513 169511541.7 314339620.6 325323758.7 254849738.8 359548603.4 448044983.6 247825913.6 313838115.5 398214115 173876013.9 272067065.3 260551490.7 326337919.6 289523593.2 286588995.4 262976415.5 289883099.7 216036501.7 384995320.3 182268054.3 395252864.8 894266519.2 271695635.9 253448353.6 354463432.9 247175460.5 357187005.2 298479486.7 401021298.1 332394088.4 190288981.3 215175619.3 423191991.2 289780846.7 226334311.2 313478939.6 247039883 254123935.4 235768839.2 253603108.6 242269494.9 260528672.6 366862651 254365628.1 232277413.1 292356931.6 253621083.7 255512152.4 347197644.6 333587916.9 217598721.3 282838177.1 318230966.9 231629596.7 307371573.5 293453498.1 234462666.4 311548925.7 259859097.7 318343929.3 240374002.3 257158956.9 272164270.1 498377856.8 397787257.8 890610816.7 236772740.5 209309215.6 298171284.5 192289965.9 247123329.1 367401891.5 246431865.6 184437646 238104216.8 297250696.6 377845507.4 275198455.7 256909323.3 337411098.7 296857086 290402795.2 311059990.5 380051641.3 463824917.3 322097943.9 353448608.3 294516582 315775956 331059702.6 222498167.8 316512073.1 290492786.7 542365289.2 343572102.6 256015259 234870230.8 200798310.7 445288471.2 277226744.7 248855045.7 187468229.5 207011208.6 348211414.5 781963633.8 267335360.8 288953533.9 147945957.2 283762972.5 250891037.2 342284314.7 227465135.3 289570274.4 239671297.3 188409931.2 146735216.9 334515915.8 390917768.6 329917058.1 182246703.1 286324298.4 283606898.4 271801359.9 369482571.7 253310679.4 292970925.8 354286517.1 417800225.4 303069950.7 230893278.6 262735285.7 363760776.4 347727093.7 300523507.3 377475571.1 458595882.5 328981315.4 216452789.5 224471626.2 260613695.8 278250878.8 408065467.9 332742180.1 361661103 417113822.3 375435285.5 362273861.5 217454873.9 112208743.9 169334367.9 212247599.7 450968367.1 169419095.2 236787516.1 554600833.4 217812667.1 250454431.4 499557375 331579500.3 347215667.3 330384185 284366787.6 272584053.1 231255657 214096584.3 215097125.7 253508773.9 285468849.3 370616020.5 233412618.7 375366492 558648974.5 297292885.2 308019670.2 540792260.4 317492878.9 245642967.2 133534076.9 393006517 277993573.5 222926492.7 289245686 234372897 246953175.4 211282249.7 264849571.9 807.5707_36.2 C17995 Istamycin C 2M+H Unique NA 807.5707 36.2 4 808.445_56.8 1595027.4 6260084.2 6127195.9 5151782.2 1932389.2 2310441.5 2249187 1390719.8 2101606.2 1844703.4 2338930.3 1995724.1 1433081.4 2308757.2 1722556.6 1334209.9 2059321 2590081.5 2147402.2 2603634.6 2339518.4 2692915.1 2135109.9 1848479.5 2949756.6 6813693.6 4507150.5 4033620.3 2482210 2688316.1 1868071.5 2769412.7 2825496.2 0 3199308.1 1633824.8 2007136.8 2201493 1870063.1 972235.7 1055845.6 1910723.2 2254406.9 1217480.7 4096325.7 2214291.3 1758304.4 2382972.7 6187136.1 4022455.6 6525411.8 7086407 6613471.8 6778747.5 2143755.4 2296025.8 1940541.3 2240340 1920922.6 1977616 1735461.6 2018715.3 2966209.7 1901632.1 1915119.1 2660920.5 2657115.4 1942754.7 2102133.4 1953303.1 1860261.8 3184022.2 1314190.7 1274022.3 5665347.1 4678092.4 1507843.2 1653247.6 1742256.3 2071460.6 2138537.2 1596137.2 2494869.8 1877237.2 2168136.6 1878389.6 1947072.7 1337179.3 2378166.1 3574737.7 1998768.9 1630015 4152927.5 2147218.8 2826793.7 1751128.7 2475454.4 5043537.5 4189296.1 6030894 5064050.9 5815062.5 6292576.6 2256097.8 1796599.2 1877205.8 1694551.5 1616923.2 2408477.4 2057117.9 2410729.5 1899709.3 1901349.1 2292451.6 1916008.9 4496433.9 2158040.7 2071514.6 1684107.5 2990347.7 1631039.8 1810621.3 1834278.3 4911758.7 2075492.6 1803861.7 6051117.5 1487542.8 1855046.2 1763953.7 1758302.4 2351070 2529158.3 2178830.4 2400386.7 2025031.7 1960456.6 0 2424208.9 1988024.4 2021867.8 1931693.7 2216203.6 1764453.5 2592164.6 1811212.2 6463249 5053291.5 7000079.6 7110474.5 5029558.4 2998736 2764550.5 2099533.5 5091712.1 2054310.8 2578167.2 1911920.5 3341848.6 2322185.3 2225633.9 2557204.3 2008193.3 2212298.4 2383800.2 3564935.5 2521345.5 2110106.5 2031325.4 2186522.8 1540915.3 2171381.5 2029324.8 6085460.6 4508385.2 1747554.8 1648623.9 1046124.1 1578150.9 2316583.8 2293611.5 2125531.5 1305438.2 1828556.6 2282788.2 1954873.7 1501660.9 2392130.9 2015360.9 2317675.5 1986647.9 1603258.8 1727908.7 2141600.6 1951334.8 2213612.9 5465653.9 6952249.5 6566597.4 6984461.1 5623304.3 6201853 1701044 2397559.4 1674720.4 1591666.3 2195678.9 1770595.1 2053737.8 1157003.2 1934298 3240894.3 3629612.3 1691232.5 1821118.1 1963480.2 1855394 1415200.3 2019265.1 1994476.9 2253004.4 2381724.2 5321601.3 5089711.1 2168119.7 2825198.4 2931766.4 2099789.6 2091607.5 2345097.1 870077 2914896.8 2515652.7 2277000 0 1612127.2 2009362.8 1804612.9 1831171.8 2553347.6 2072190.2 2503193.5 2108391.5 5165282.5 5633034.2 4787225.5 1326553.1 808.445_56.8 C14056 Leucomycin A1 M+Na Unique NA 808.445 56.8 4 808.5342_55.6 0 2180208.4 0 750269.4 1883698.6 0 1193414.9 2187965.1 0 2779509.5 2432904.3 2666858.4 0 3227819.5 2628640.9 3406223.9 3104694.2 3160251.6 2771649.3 2568387.8 2274552.4 0 1884309.5 2311062.5 0 2793066.5 1962543.4 3170661.3 0 2470505.3 2263728.3 2877087.9 0 1205722.2 4240440.9 2179401.8 2474423.3 0 0 0 0 2241647.8 0 0 0 0 2539236.7 2518524.8 2152044.3 2229597.4 2014916.1 2726371.1 3241177.9 2072909.1 2500341.1 1844281.8 0 2556804.3 2169769.2 0 4580877.2 2158918.9 2455205.1 0 2441103.6 2292659.7 2505911.6 2000875.9 2516707.8 1681396 1928881.1 0 0 2050700.5 0 2443840.4 2651024.4 0 2274016.2 1996526.9 0 0 0 0 4663804.7 0 0 2387127.6 0 0 2495665 0 0 3110917.2 2367548.5 1244541.7 2169709.8 2589021.4 2364166.3 1675084.5 2129771 1676327.8 2261415.2 0 2667010.3 2026435.1 2398655.5 2309377.5 2479662.6 0 2675251.2 0 0 2012640.1 3232501.4 0 3398658.2 3023922.6 2404283 0 0 2311967.8 3919333.8 2048018.6 0 0 0 0 2823969.6 0 0 1854706.7 2726855.7 0 0 2155982.4 0 0 0 1756780.8 1867600 3291861.2 2442838.1 0 2754812.2 1004175.7 0 1841819.5 2572899.9 2193618 0 0 3417905.7 0 0 2697036.6 0 2738697.5 1719987.1 2059526.1 2564618.6 2635218.2 0 4424655.6 2563643.9 0 0 0 2121173.5 2476507.4 0 2870878.6 0 2361255.9 1967734.4 3054813.3 2216286.9 1643441.1 1894270.1 3179649.1 0 0 1866234.9 1987816.7 2356405.9 2950238.3 0 0 1684877.2 0 0 1979475 0 1775561.9 0 0 4138406.3 0 2157883.1 2373011.6 1992329.3 0 2062001.2 2919024.6 0 0 2072509.4 0 0 2476035 0 0 2039115.6 1989417 1121117.1 2935774.2 1910772.6 2374815.1 2680968.4 0 2603118 4440554.3 2220778.7 2063331.6 3307801.4 3058615.8 2599152.1 1759659.7 1190581.2 2985187.7 1926035.6 2208141.1 0 3612715.9 0 0 2059429.8 2875611 0 0 0 0 0 2667454.2 2134785.6 2250957.5 2887860.7 808.5342_55.6 C04145;C17438 all-trans-Nonaprenyl diphosphate;Solanesyl pyrophosphate;Solanesyl diphosphate;di-transpoly-cis-Nonaprenyl diphosphate;ditranshexacis-Nonaprenyl diphosphate M+NH4;M+NH4 Multiple NA;InChIKey=IVLBHBFTRNVIAP-HUIBRQQWSA-N 808.5342 55.6 4;4 808.5834_36.4 457014735.7 456775354.9 399968795 423671865.9 491835715.7 491521239.9 401485636.6 432578188.7 401437927.1 428176546.4 191172867.2 475012063 426245550.3 528874792.1 368914129.7 446982176.9 477375359 496112070.9 284984402.5 472506150.3 455214178.4 324301544.2 452813374.4 401114855.7 518456045.9 416196172 426229626.5 274263467.6 303545212.9 244734143.9 432696349.2 512742978.6 328140169.1 435299130.4 1177185245 324391967.7 405546806 470934370.4 401216757.8 508934999.2 414922015.3 587440087.1 420821531.8 535323714.3 394778121 520477415.6 446621815.3 457080565.5 419742989.3 407037099 476782840.9 526442647.6 433444559.6 453690989.4 425436804.1 296461060.1 396378760.1 381461204.8 416404026 399643042.4 531846490.5 310795489.4 318660787.2 447673680 495241589.7 543450497.4 547831991.1 384040534.9 397933772 373402308.7 325843805.8 460953511.7 341060134 391423835.1 461151988.4 455804407.8 442239287.4 372903327.4 383699248.2 428919738.3 326153685.2 445585821.6 1214662394 349300850.3 469132497 449702695.6 459297095.6 511513762.5 446909030.2 370700475.5 616844813.9 326181904.2 408856631.8 498900611.9 364876452.5 396483536.7 480365672.7 398912978 410952174.6 425162948.1 456852416.4 368466489.7 401910697.5 561099690.6 389284692.2 348985994 346525887.1 431634592.1 445825513.6 547567600.3 345640957.3 372841732.3 277463676.9 350435600.7 270139023.4 475460192.2 446365057.9 316240582.7 563761811.4 382122709.7 628699306.9 309164007.7 382867489.7 421759188 391606411.4 505720098.6 904613537.9 348859298.8 228914493.6 450083212 302026962.7 443795139.2 514590843.9 416660553 281043316.4 450973648.3 354680976.1 443878249.4 396814333 441229138.4 576359435.7 451298812.2 580139630.4 438386942.1 696854400.4 606535375.3 537792169.5 596003378.5 562352477.5 554930534.3 480389940.4 372437690.4 318305426.3 384892901.5 647620589.7 533628772.2 404545053.6 397051017.9 365855616.1 702716897.7 493231020.7 448156691.1 347546408.4 345718724.2 440554408.9 1066093307 394230923.2 388691982.8 263573438.7 433944115.1 405609833.4 308948299.9 431467368.6 451725017.1 402124685.2 278568514.8 296077672.6 565986839.3 472158778.3 498877705.4 282014299.9 452363734.6 375716188.4 343052053.2 441344791.4 347872496.1 509725852.3 330784446.8 489224596.3 503098966.2 441446056.6 358597519.6 363810159.3 422525467.6 508545871.8 579630135.5 655849591.9 490087624.4 429440727.3 443678764 440927623.2 465419915.2 412511270.3 476950254.5 333228540.4 429976017.4 692180808.5 593943705.4 486330468.5 137077658.7 309355363.5 383278334.1 482438461 355931472.1 467446166.9 374807087.6 487123503 358792720.8 468303663 295973476.9 473889559.6 621693350.3 478128686.6 452438812.4 309479381.5 453798473.1 397231148.5 507833735.6 300242747.4 395451098.4 338666620.3 424560326 553838597.4 354445041.5 609964297 372061287 325334501.8 575310621.8 190034431.7 705353581.4 660348096 480387457.5 380791770.6 381610605.9 404165468.9 408484453.2 542596187.5 808.5834_36.4 C11306 Acetylleucyl-leucyl-norleucinal 2M+ACN+H Unique NA 808.5834 36.4 4 809.0507_60.7 3104982.7 0 0 0 3298009.7 2264344.1 0 0 0 2472645.8 0 0 2936400 1972791 0 2465605.4 0 2778109.3 1787295 2497331.8 0 809433.1 3159796.9 1551739.7 2979813.2 0 0 0 2727049.4 3388239.2 0 3172762.7 2608208.8 1500937.2 2852054.5 1791396.2 2527892.4 1860489.1 3727180.6 1947959.2 2837485.5 2533518.2 2152466.3 1130535.9 2327003.1 4534968.3 3136582.7 3856247.9 0 0 0 0 0 0 2313726.1 1892796.1 2366965.6 1723579.9 3071827.1 0 3617906.7 2594013.9 2771157.4 2564999.7 2924557.9 3126218.9 3057619.5 2517872.3 4231572.8 3909035.6 3415750.3 1739429.8 2083341.2 2831265.2 0 0 3584026.4 3595108.8 2774505.7 2921248.3 1756336.8 2566390.5 4519591.3 1264222.3 0 1956609.6 1510738.3 3927889.7 2753736.2 0 2888607.7 2460611.7 0 3076492.8 3041610.1 1227336.6 1826327.5 0 0 0 0 0 0 1406644.4 3422191.4 2235672.4 3000232.3 1877981.6 4584079.4 2366165.4 3530509.5 2200422.6 2841115.1 2782357.9 3002438.8 2267996.9 2389574.4 0 0 2860189.3 772782.7 2996164.6 2115986.6 0 2998820.8 2597223.1 0 0 0 0 0 1540826.4 3603255.9 2666008.6 3083548.7 1697532.8 0 0 0 3489935.3 2192279.8 1435532.4 0 2467039.1 2539801.2 2711323.4 0 0 0 0 0 0 0 0 4656297.4 0 2072337.7 4420369.1 0 3324214.9 0 2687548.6 2468762.3 2317093.9 3569752.5 1871125.1 0 2350946.8 0 2198549.5 2345476.9 0 0 0 0 2172275.7 2445490.4 1238551.6 1803652 2997982.5 2587993.2 0 0 2624229.1 0 1451130.2 0 2017743.1 0 3152073.3 0 0 0 3281532.1 0 2769612.6 0 0 0 0 0 0 2130038.8 1766889.1 1222649.6 0 4293184.1 2541348.9 0 2707340.2 2986417.5 2990573.5 0 4415350.1 0 3167640.7 0 1598711.8 0 1190794.2 2983907.5 2688533.8 0 0 2528866.2 0 2943556.9 0 3343811.9 2777380.5 0 0 0 2098080.9 2631743.9 2831671.8 1843162.7 0 2434869.8 2371385.5 0 2956035.1 1304978 0 0 0 2207267.2 809.0507_60.7 - - - - - 809.0507 60.7 4 809.4341_56.9 0 5015203.5 2587611.3 5550911.7 0 0 0 1917478.4 2453335.8 0 4955163.9 0 0 0 0 0 0 0 0 0 0 2445143.9 0 3262505.9 0 4194275.5 3884210.2 3372476.3 0 1482491.8 0 0 7149670.8 0 2040461.5 4390180.6 0 2364124.8 0 0 2610396.8 3893122.1 0 0 0 0 0 0 4162530.4 3948711.7 3525832.7 2775899.4 3823371.7 5171330.1 0 0 0 0 0 0 0 0 0 0 3234196.1 0 0 0 3556899.3 0 0 0 1186421.8 0 3517696.8 3057376.1 0 0 0 0 5103189.1 0 0 0 0 0 0 0 0 2759925.1 5754309.1 1302984.6 3374722.1 0 0 0 0 2461352.5 2984659.9 4025922.4 3523528.5 3542866.5 3242012.9 0 0 0 7263487.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2842155.8 3208309.2 1975353.3 0 3004764.5 0 0 6116427.8 0 0 2863222.8 0 0 0 0 0 0 0 0 0 0 0 0 0 3779862.3 3329979.6 4672563.2 4276810.7 3341263.3 2718696.5 2347909.5 0 0 0 0 7955124.2 0 0 0 0 0 0 3492525.1 0 0 0 2650825.2 0 3330497.5 0 0 3706954.9 2571347.2 3582231.5 0 0 0 0 5927693.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3115802.5 3563893.9 4443457.8 1798762.4 3996797.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3854178.6 0 0 0 0 0 2823057.3 2571733.6 4237566.5 4698923 0 0 3126589.5 0 0 2687726.6 0 0 0 0 0 5783614.4 0 0 0 0 0 3230195.3 2600352.3 3023654.6 0 809.4341_56.9 - - - - - 809.4341 56.9 4 809.4808_27 0 0 0 0 2394615.9 1816558.6 3051686 2420177 3138639.1 0 0 3445624 2714368.1 4796071.1 4143403.3 3343255.1 3434063.9 4923147 0 3802246.4 0 1823699.6 3916847.3 0 5115328.6 0 0 0 0 0 4604187.3 0 0 0 2471842.4 0 0 5889055.7 5078033.8 4479792.1 0 0 0 0 0 0 2522284.9 3027338.6 0 0 0 0 0 0 4464107.1 3584796 3906179.5 4085413 3790428.9 1999332.6 3707115.4 1910317.8 2343875 2926547.5 3950354.6 0 0 2030969.8 0 4983216.5 3427647.9 5005959.2 2300136.2 4145844.1 0 0 6071080.6 3749240 4176839.3 3968817.1 0 3241020.5 3262914.7 3711968.5 0 2886337.4 3940283.1 3612627.3 6199874.1 2773002.1 0 3100611.4 4900604 2105861.6 3744248.3 0 0 0 0 0 0 0 0 3935247.5 0 0 0 3928050.2 3667490.3 0 2032435.7 0 5370021.9 3721497.7 0 3204215.9 0 0 3134185.9 0 4469190 0 1940201.1 0 0 0 0 3689437.2 0 2777724.5 3350143 0 0 0 3647116.6 0 2523218.1 0 5044347.7 0 3040646.6 0 1835522.4 3695552.2 3016270.9 0 0 0 0 0 0 0 3182088.2 3650117.8 0 5526667.5 3289832 5924283 3598451.6 2917945.2 3536769.9 3462694.8 0 4004813.5 0 0 3414346.9 0 0 3446978.4 4051132 2511591.5 3967500.9 0 0 0 0 4379498.1 0 4769271 0 2263684.6 3353749.3 6142310.2 5456425.6 4548338.7 4056890.2 2961334.5 6687261.4 2652215 2227273.5 3977232.5 0 0 0 3453955.1 0 0 0 0 0 0 0 0 2907386.8 0 0 3810723.6 0 0 4784666.9 0 0 1764670.3 0 0 0 0 3101933.7 3911551.6 0 2516712.9 0 0 0 0 0 0 4224714.1 0 3948003.8 0 4231568.1 3453792.7 0 3511460.6 6752956.4 1857104.3 0 0 3431057.2 0 4129052.4 0 0 0 0 809.4808_27 C14645 Estradiol-17-phenylpropionate;Estra-135(10)-triene-317beta-diol 17-benzenepropionate 2M+H Unique NA 809.4808 27 4 809.5861_38.4 237610438 243945849.9 212282768.1 226645213.4 262228271.8 258008650.4 213684631 224169254.7 216274635.1 223948236.2 110938355.9 249438646.6 223809685.6 280814981.2 197922966.6 243437494.9 250197841.5 256417603.4 149305988.7 256453873.5 254789683 171557550.8 246660294.1 213520766.7 278516674.2 225418858.4 228944324.1 146558596.9 168879129 139301222.8 235928476.6 266360127.4 178394688.2 228227400.2 602277984.6 174157241.7 215002584.3 244896265.4 209521859.2 265777882.9 220037110.3 302961217.2 220393848 272440668.3 204970608.5 272902573.5 231035419.7 242382560.4 216800966.1 216836307.6 254640434.2 281808553.4 225373415.6 236673424.8 220051274.5 158068707.5 209306147 200280321.9 218595935.9 214630684.9 281300869 164011687.2 172316030.9 239689976.7 262190730.7 285488868.1 286390409.6 211860326.3 211613388.4 195351274 174871340.9 246437808.8 185694800.3 215472134.5 242023497.7 240702491.9 239244874.4 198601302.5 205062560.6 221335286.1 183256289.2 237936599.8 617582531.2 184707003.5 247893822.1 233046686.1 245108753 267869057.4 238625406.7 197883708.4 328528933.1 174388840.1 218885617.5 265194238.2 193818945.6 210138885.2 255798979 213140983.6 223840304.1 217712157.4 249903757.4 201562045.5 219099367 293822900.5 216357570.1 182655158.9 184897133.4 227591989.8 238835079.1 281507078.9 190711359.6 197104305.3 151684849.5 190100617.9 151122149 250835216.9 219682925.7 171442632.1 295481168.5 206715331.7 325298351.4 172935660.9 202490490.1 231812323.6 191803472 250851490.9 459272593.5 193786993.4 131681540.9 237417983.4 161078715 237342251.1 271444058.1 218966866.7 143227868.5 242363323.8 191259047.2 223318883.2 222695311.3 238524767.7 305190228.6 237884656.5 295933629.1 223130702.6 364357070.2 311604969 292473904.2 325496186.4 300035629.4 292150780.6 249782527.6 204846444.6 169302264.3 201692493.2 340633259.4 279884315 214052076.1 213259156.8 189793601.4 363743001.4 259383501.5 235430206.6 187972479 181902797.2 227744178.3 547747411.3 206756591.4 208463882.1 144895417.2 230406884.4 220601932.7 162040402.8 228664954 239219878.7 214932421.4 158365728.2 165836883.4 296645418.3 248449379.3 261049298.8 156391165.5 244735975.1 197651735.8 186439608.8 229836298.1 186172990.8 263428137.7 171675696.9 254821015.5 265490919.6 237816811.6 194473248 190784775.5 224664430.9 264682573.4 301755011.7 343976921.8 262784098.7 232767440.4 238172708.4 235762431.4 245562591.5 218158450.9 259628102.2 176197480.5 225223458.3 361396183.1 321438498.7 263445414.3 89040478.8 152733586.2 201833737.2 253523412.9 202202426.5 258694087.4 199298845.9 261753108.5 201099966.7 241973289 161860558.2 234275276.6 324149103.4 254478528.9 239343957.1 167478813.8 242649697.4 208843343.8 282903295.7 160496167.5 205822436.4 196420663.3 210937899.4 286619889.9 187378376 303583188.5 184675078 161187013.5 287764174.7 116336574.3 361175798.5 343716097.5 247361454.5 203435164.9 216113635.4 215909237.3 223983153.8 295025901.1 809.5861_38.4 - - - - - 809.5861 38.4 4 810.4222_56.8 0 0 0 0 0 0 4284710.9 0 0 0 0 2353032.2 0 0 0 0 0 0 0 0 0 0 3852507.4 0 0 4981395.6 0 0 0 5461602.8 0 0 0 0 0 1548399.4 0 0 0 0 0 0 0 0 0 0 1780730.5 0 0 8361169.4 0 0 0 0 0 2368511.7 0 11084870.9 0 0 0 1774263 3774600.9 0 0 2834596.6 0 0 0 2689299.4 0 0 0 2334987.8 6711314.9 6916601.9 0 0 0 2551840.5 0 3436060.1 3872307.2 0 0 0 0 0 0 0 0 1840769.3 0 0 0 2215464.4 5115679.6 0 6268980.1 0 0 5605083 0 0 2197507.7 0 2893194.2 0 2820554.4 0 2071226.1 2515352.7 0 5837465.7 0 0 0 1902287.4 0 0 0 2343118.7 2305355.3 0 4353022.7 0 0 0 0 0 5691260.7 0 9616991.1 2602117 0 0 0 0 0 0 0 0 0 0 2478552.2 0 8421020.3 8710209.6 0 0 8615566 0 5325933.9 0 0 0 0 0 2041182.1 3361949.2 0 0 0 0 2755013.3 0 0 4400829.7 8929688.6 2408475.7 0 0 0 0 4745877.3 1247036.5 5048075.7 3775800.7 0 0 9179702.1 0 0 0 1548451.6 0 0 0 0 0 5797995.3 0 4771961.3 0 0 0 0 0 0 0 0 0 0 3709382 0 0 0 0 0 5618701.9 4535718.1 0 0 0 1745489.5 0 0 0 0 10347356.4 2777916.9 0 0 0 7781422.4 0 0 0 0 7147361.4 5389445.8 0 0 0 0 2551054.5 0 5885767.6 1921399.4 2083773.3 0 0 0 0 0 0 0 810.4222_56.8 C10816 Protoveratrine B M+H Unique NA 810.4222 56.8 3 810.4417_56.7 0 0 8102337.5 0 4470927.7 2592623.6 2278548 0 0 2556288.7 0 0 2210143.7 0 0 1508472.5 2579731.7 1765795.4 2086973.4 0 2263370 0 0 2181062.9 0 4287975 0 6716782.3 2938308.1 2590990.8 2066007.3 4721298.7 0 1813966.8 0 0 2658306 0 2560396.2 0 0 0 2178348 2341363 1552534.8 0 0 2585570.8 5273833.6 9225314.9 0 0 6407327.2 0 1830123.3 0 0 0 0 9459130.1 0 0 0 0 0 0 2507139.9 0 0 0 0 2974192.2 0 0 4793908.8 5994436.3 1330711.3 0 0 0 2378159.8 0 0 1603799.2 0 0 0 0 0 2114276.7 0 0 3129452.4 1971085.3 0 0 0 3608353 4656542.7 0 6036616.2 0 5932426.6 2720206.7 0 0 0 0 0 0 0 0 0 0 2609214.9 0 3628938.1 0 2066148.4 1900105.7 1670018.9 0 0 8089363.2 0 0 0 0 4800081.2 0 2148679.6 2735445.9 0 0 1096177 917579.5 0 0 0 0 0 0 2068109.9 1785841.6 0 0 0 0 3592778.4 0 0 3587561.9 2548284.4 2138766.5 0 0 0 0 0 0 2852095 2612631.4 2760165.6 0 0 11952845.2 2292475.8 3881537.9 0 4240423.7 0 0 0 0 4149118.8 1953194.3 0 0 0 0 0 0 0 0 0 0 2173602.9 0 0 2314471.3 2358581 0 0 2431152.3 2426531.8 2454347.9 6293999.9 0 2808850 0 1936478.2 6797424.3 0 0 0 2903909.2 2546943.2 0 0 0 4945467 2583383.5 5824669.8 0 0 0 0 0 0 0 6195774.8 1933878.5 0 3234935.1 2892875.8 0 1536523.4 0 0 1985777.7 1455426.6 5785666.7 0 1289939.5 0 0 0 0 0 1957458.9 0 2371426.4 0 0 3569428.5 3387935.6 1310737.2 810.4417_56.7 C04578;C09236;C11641;C11958;C11973;C15704;C16899;C16980 16-Methoxy-23-dihydro-3-hydroxytabersonine;Rhyncophylline;Rhynchophylline;34-Anhydrovinblastine;Avermectin A2b monosaccharide;Avermectin B2a monosaccharide;Tubulysin D;Goniodomin A;Isorhynchophylline 2M+ACN+H;2M+ACN+H;M+NH4;M+ACN+Na;M+ACN+Na;M+H-H2O;M+ACN+H;2M+ACN+H Multiple NA;NA;NA;NA;NA;NA;NA;NA 810.4417 56.7 4;4;4;4;4;4;4;4 810.5316_55.6 2920930.5 3584865.6 3351793 3809754.1 4161025.6 0 3132768.7 5215809.5 6036086.6 3602027.8 11213386.2 4897707.7 4945122.8 4721979.6 3904519 3894465.8 4683540.3 0 0 0 0 4984223.9 6597521.6 4087960.9 5572164.8 4048856.9 3618369.9 4645464.5 4096461.7 4133128.8 4364196.1 0 0 0 0 3283713.9 0 0 2999191.5 4737542.5 3092512 3605140.7 4908466.1 4279135.2 4198011.8 5082723.9 0 2054763.6 4143463.6 0 0 5403589.7 5153238.9 3634095.8 3932892 4251697.8 5691215.9 5760853.7 6231507.8 2606081.9 2274763.6 2185606.4 4304316.6 5946370.5 4870592.9 4914132.7 4786970.5 0 2903518.4 5222423 4972802 3552461.1 2737266.1 2737100.5 2775029.7 3895458.7 2798361.2 4747153.4 6967233.1 3712834.4 3278016.5 0 6276348.4 3698101.5 4310329.9 0 6259194 5734241.4 0 6548962.5 0 3342035.4 3557247.3 4839233.3 4088400.2 2740031.1 4167497.2 2759601 0 5457667.9 0 3805098.2 4444450.5 4056301.7 4992629.7 2635938.4 5506609.4 5165079.2 4152615.4 4599891 5029478.4 0 4714637.1 0 4160179.6 5800707.7 3675853.6 3505011.8 3483040.7 4130831 3230051.7 3942183.3 4400783.5 3243289.3 4770333.8 3311962.4 2859760.9 5305705 3352173.1 3674428 12407313.9 3711558.6 4361269.2 5017851.2 4545012.3 3931868.3 3997524.5 0 4236156.6 3799772.1 6559573.8 4358596.9 3483872.5 3749961.5 4131523.2 3262308.8 3502047.3 2999298.9 0 0 0 3647052.9 3971998.1 4478371.7 6078169.7 0 2093205.4 5028549.5 3248335.3 4803238.3 0 3877690.3 4211766 7409167.8 6273886.7 4661064.8 4263248.2 0 8757998.5 3518308.7 4493119.7 4400023.3 5224304.2 2967680.1 0 3083835.1 4030188.7 4947432.5 3670037.5 5686870 4024059.9 4215796.1 3486761.3 5866750.9 2483241.3 4879856.5 3670471.9 4187827.7 0 3407727.4 4269226.5 0 6360389.4 3754425.8 3956601.8 3603150.4 0 1155602.4 0 2868661.5 3240984.8 0 11660937.5 4413996.3 4597366.7 3751685.6 3660515 4379719 5944511.3 4834677.2 3555834.3 4897183.3 0 3151955.3 4393712.2 3697596.7 6480075.2 0 4786072.2 4146683.5 3529924.6 4305078.3 4683050.6 2855744.7 4488937.2 4341839.1 4469551.8 2630859.7 4655956.8 4907265.3 0 0 0 3321926.4 0 4330030.9 5186536.7 0 4065030.1 3686570.4 4091465.2 4323607.6 0 4025297.5 2691217.6 3410656.9 4736712.3 810.5316_55.6 C06764 Tetranactin M+NH4 Unique NA 810.5316 55.6 4 810.5992_38 636705736.3 683910572.5 668764045 701048896.9 811387425.3 704640077.3 638800379.4 715687879.7 515237354.3 673238857.2 321661103.1 692826052.4 693400764.1 769736108.5 547055977.9 903607446.4 950145409 730719188.3 350445393.5 854148377.3 772012839.9 374418868.5 713147211 668121990.1 863741786 697940273.7 706722012.2 335577710.3 365607722.2 453579547.2 841977906.7 879866931.6 611821456.7 707394082.4 1248862577 613033064.2 692389370.8 774565191.4 501381357.8 809916448.1 551475433.9 908414752.5 659810347.3 1026769017 656456465.2 771793474.4 924449595.3 615937285 676468221.5 668120505.4 726008769 841551168.7 701040432.9 742331263.7 697402781.2 423220798.5 546035937.7 508592405.1 626988881.1 712386350.2 798474124.9 440294966.9 456306788.7 737042107.9 726780451.6 1036472744 847455706.7 771950006.3 606932009.7 599556869.8 498537139.4 709716265.2 481181379.1 521304312.9 766181092 746026179.1 689894365.5 514487461.1 580141352.7 876540324.1 481125564.9 895730223.3 1436708273 509970352 729212639.6 714915391.5 735839766 755460624.5 863749989.9 641385456.8 941004293 471393957.8 617044149.2 657460865.9 530936338.7 630706150.7 787775239.7 671757854.3 703949849.5 675412609 710081840 624146308.3 668726131.6 775842593 595069991 522298863.8 506550693.2 726195280.4 621458332.5 923682890.9 586770836.8 574256182.7 500401379.2 565320212.8 470484436.2 778178338 684649187.2 556102363.1 871398918.2 795665761 1022890110 539064798.2 631815434.5 718976935.5 719592538.3 622400737.5 600127630 652352796.9 454621090.9 840015999.5 508075041.1 715013281.9 880144493.6 564866108.4 466710083.1 749192236.5 552129174.7 393883109.9 785227515.8 573351669.8 1077145246 786248020.3 953407588.4 810244562.7 1271606117 743170458.6 884210490.7 948241997 817719733.8 802568643.3 739718778 654067317 419211735.9 699482840 794614699.1 862362047.9 531482797.3 664992908.3 614285309.1 910815674.4 682469814.9 667453552.5 570213110.7 556476136.4 736034578.5 1382398640 663698650.2 564268947.2 412336663.8 591317052.7 712221495.1 401512043.9 595705619.6 754422053.1 716484683 547071314.5 499552156 748285734.5 865769103.4 852861939.7 414640584.3 798882893.3 508590417.9 643126403.7 641901712.5 617768462.5 743075750.8 426994064.8 853799025.1 906335039.5 668714172.7 683308683.9 487404111.5 595378370.5 730286210.2 1007470486 1056900287 778788859.8 705969179.7 652036662.4 733078365.7 769033828.2 668703476.5 804413876.5 443011300.4 637683764.7 889043110.6 1054644745 772248348.6 355214610.5 611598893.3 700483012.8 653805987.1 575314730.4 750156266.6 515503559 825703751.4 576603435.3 536206613.9 422803875.8 1014322700 826285825.9 745820956.8 708239651.6 622158165.5 600462855.3 541370139.2 772236581.7 689038419.5 531118526.7 571833787.5 562943007.9 642938847.5 763325407.9 602666118 532037646.8 457160902.4 743627336.5 462057004.4 1259979260 927390704.7 730242451.2 889276149.1 706333026.7 733717060.7 650719515.2 774467203.8 810.5992_38 - - - - - 810.5992 38 4 811.4283_56.6 0 5557671.7 6368142.6 5675410 2447741.8 5166375 1825308.8 0 1591446.7 4640369.8 2753833.7 2110139.4 1698804.6 1563424.5 1167459.5 1868649.6 1848066.3 5544610.3 2570052.7 1797652.8 1941469.9 1215061.1 1380607.4 1388121.3 2517608.3 5062162.4 6503566.9 9530017.8 2339560.2 1347518.9 910980.9 2332505.2 1146904.4 0 3466317.5 625259.3 4728715.2 2578901.8 1692051.3 1221664.7 0 1838938.7 2039119.6 0 0 2304599.5 0 0 3526732.8 4790056.7 5932063.5 6803439.1 4214192.7 3496203.6 2060017.5 1856990.2 1735072.2 2002053.3 0 1441525 0 1595395.4 3107666.1 1414654.4 1663278.1 4368386.2 2150272.5 6783245.2 1805092 1671619.9 0 5628148.7 2025744.1 1440021.8 3703473.4 3864107.6 1359140.7 0 2309916.7 2083302.7 0 0 0 2187132.8 15041 1658722.5 0 1350372.2 2107083.3 5727552.8 2233520.9 1364184.4 7541913.9 0 5955140.8 0 2307769.2 3530160.1 3753582.6 5226498.5 3147186.9 3568256.1 3260749 1698260.6 0 2097573 2066179.3 1971472.9 0 1477612.5 1766604.8 4839040.1 0 0 4810143.8 1329202.9 0 0 2451945.6 2037797.7 1254053.1 5199844.1 1886317.8 3704081.4 0 2102437.8 12100169.1 1962073.8 0 1713948.8 1307090.9 2469173.5 1147754.3 1826891.2 5252627.2 0 0 0 1654913.9 6080347 0 2120382.4 4734856.1 1602287.7 0 3306537.8 4098045.5 3152726.5 4932310.8 3400022.6 2916479.1 2378400 2070441.7 0 2864077.8 2544225.9 0 0 4317152.3 1807653.2 7233396.7 1937453.2 1636857.8 2006588.8 2101549.3 7137976.9 1649098.5 0 0 3163914.2 0 0 12163686.5 2943987.8 2036436.5 1860285.7 1681635.5 4034024.5 0 3577218.2 1428531.9 1647017.8 3537870.2 0 0 1645314.5 3119788 0 0 0 0 5131224.6 1208352.8 1755345.4 2161842 0 3271228 4465790.4 2917491.3 2972876.8 2653604.6 2802137.5 1941266.7 1309655.5 1709968 1645649.1 0 0 0 0 7461394.1 1159659.5 1955826.4 0 5725924.4 1500576 7072776.4 0 1376284.1 1663915 1482926.2 7309028.1 2344714.6 2323277.8 0 1545651.9 0 0 3842172.7 0 1430932.8 6613011.8 1751982.6 1486892.3 0 0 5746140.3 1869417.3 7717852 1313006.4 4825354.3 4870013 2757857.6 2099505.1 2738067.3 2657412.9 0 811.4283_56.6 C07201;C09218 Vinblastine;Leurosidine;Vinrosidine M+H;M+H Multiple InChIKey=JXLYSJRDGCGARV-XQKSVPLYSA-N;NA 811.4283 56.6 3;3 811.5898_35.7 0 0 0 0 0 0 0 0 0 1438539.8 0 0 0 0 903615.1 1293611.6 0 0 0 0 0 0 1617736.5 0 0 1517111.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13823114.8 5446822.6 6985863.9 6153781.3 0 957445.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1140843.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3349695.5 0 0 0 1800688.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4033435.1 0 3473366.5 0 0 0 5165411.9 0 5437442.2 9741138.4 1711345 0 0 0 0 0 0 0 0 0 537997.1 0 0 0 0 0 0 0 0 2001215.4 1436638.2 0 0 7476881.7 0 2045810.3 0 1574771 0 0 0 0 0 0 4822829.5 0 2132828.5 0 1749335.4 0 0 0 2250318.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13189527.9 0 0 910178.3 10393793.1 0 0 0 0 0 865477.4 1199747.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1911528.3 0 0 3184052.9 0 0 0 0 0 0 0 0 1325592 0 0 0 0 0 0 0 0 0 0 0 0 2274394 0 0 0 3478960.8 811.5898_35.7 C08670 Cassaine 2M+H Unique NA 811.5898 35.7 4 811.6028_37.9 335969325 400455240.6 337388341.9 334901097.3 443011830.3 394719797 321953614.2 364013967 255732017.1 357900391.7 155966235.2 361086511.7 342473696.7 388097932.2 293681661.1 431263005.7 507984083 362365656.6 147843471.6 411452303.3 363815970.9 209729573.7 367921290.4 319866814.4 465138769.4 341249365.8 343928363.3 211820616.2 202372082.6 247341220.1 453398032.8 461771858.9 299572703.4 388476147.6 666929212.5 312630251 378481903.1 377092164.6 280279842.6 425137503.4 266327697.8 489704685.2 323495112.1 527587765.1 334255875.5 369602741.3 468210130.2 324261938.2 297931750.1 323932899.9 384520978.3 439095011.6 392972707.6 409867346.5 392281478.4 196589875.6 257715490 287480401.3 321453084.6 368405201.2 423120453.8 252878404.4 234978472.5 403871853.4 353333372 486969460.7 357832372.5 377019156.2 344080533.2 342335645.9 229246368.4 338507813.1 260844469.6 255868735 403831157.2 392772061.1 343832690.1 277129117.4 289456013.3 427724224.1 207189347.4 491773375.9 741819366.2 283038992.3 362160374.1 330044322.7 407349345.9 400997402.4 466687535.1 302454217.2 485287026.8 257094373.2 329833436.3 337393925.9 211752265.9 301096943.8 401621652.1 332212790.1 402543441.7 383632874.6 416369870.1 365972193.8 385839901.7 423182169.6 293750054.6 248481621.4 253455407.9 363472345.9 298186099.9 454207659.1 277945063.2 255087084.2 294069399.3 249836797.9 234174076.7 343527153.1 352510281.8 287695444.8 443238280.3 377059577.1 520057568.2 307753602.1 331997022.7 362181163.9 358020471.8 330500114.7 308419325.1 331597316.7 225880682.4 433956602.6 240138440.6 385835399.4 452897601.9 284794278.6 216127950.5 379880160.4 260832343 216349673.9 421658178.7 325002838.5 510481937.3 384838691.4 456913589.8 389938391.1 652374995.8 365932167.1 479979705.1 507463758.8 474332784.5 432350191.7 366503185.7 329769150.7 226411054.6 379346600.9 422684647.3 430932908.5 256899278.3 339729204 309841547.8 444086324.5 355191627.2 346513769.4 296021934.9 289353623.4 399446064.1 723948335.4 347288805.5 284625792.7 175879896.3 302761294.1 398687603.8 214473998.6 312520956.7 402316666.4 356931406.8 268662420.9 271780536 417047074.7 466347045.2 446858058.7 211492872.1 367085479.2 251848564.4 328861725.6 332348604.2 344617209.9 380621870.3 243014601.9 466725084.6 453371536.2 348027592.8 340020293.3 233769804.9 265175573.6 380982044.3 520537170.3 515199621.7 405605483.3 372124185.9 329496638.3 406286646.5 406772564.6 345655550.1 449734283.3 213332174.8 297643757.3 495259528.4 567229266.5 435394122.1 193289254.1 333434406.6 357726856.7 382036505.5 280612202.7 392242699.5 304064020.4 446688234 254409104 243367587.6 229665407 502702014.1 447846515.5 364499295.9 393818700.5 279981258.2 321838190.3 270681047 390859179.4 378680844.4 246950920.2 289800219.6 274971414.2 311828609 389845168.6 324672811.1 276895514.8 258322988.8 412234771.6 185733238.1 592780793.1 451663928.9 330650222.2 472901088.7 349171279.3 340182669.1 386669586.7 360484486 811.6028_37.9 C16258 Petromyzonol;5alpha-Cholan-3alpha7alpha12alpha24-tetrol 2M+Na Unique NA 811.6028 37.9 4 811.664_38 0 0 0 0 0 0 21160154.9 0 5774171.9 8018845.3 0 8961471.9 10138595.8 12452247.5 0 20125209.9 16310398.1 9216562.8 0 0 0 0 10964333.5 0 0 7783714.1 7714160.8 0 0 19415427.9 13411656.3 0 9176743.5 18823333.1 0 8391851.2 0 23629701.2 0 3939751.2 14189244.8 0 0 10861165.6 13137848.6 9875404.3 9645737.8 1448761.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9652722.4 0 0 0 0 9624256 0 0 7731509.1 0 7038971.6 19237835.7 9005652.4 0 8801126.8 0 0 0 0 0 0 0 0 0 0 7494415.5 11223648.5 0 0 0 7702675.1 29440672.9 0 23314416.8 0 0 0 0 0 0 0 0 28035152.8 11403873.5 0 0 0 0 0 0 0 0 14108813.8 0 25562156.2 0 9076785.9 0 0 0 9007968.6 9081753 27734818.4 8049149.3 0 0 0 0 0 0 0 0 8182109.5 13084619 0 3006154.9 0 0 0 9262438.1 0 0 9948746.7 0 0 11125345.2 0 0 10372262.3 9161207.7 0 0 0 0 0 0 8801762.3 8118137.7 8965475.7 0 10508748.3 0 0 0 9854925 0 0 31309736.5 0 0 0 0 10970210.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8805218.6 0 0 0 0 8710736.4 0 6617240.9 6313138 0 11792016 6686747.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9510459.5 10197428.2 0 0 10649278.9 0 0 0 0 0 0 0 22063158.8 7163588 0 0 9588515.8 24056021 0 9618683.9 10119546.9 0 0 0 0 7449838.2 9617637.2 0 0 0 28994104.5 811.664_38 C17558 di-transpoly-cis-Undecaprenol;Undecaprenol M+2Na-H Unique NA 811.664 38 4 811.8502_65.7 1747487.4 1621922.1 1592350.2 1668719.9 1545625.9 1349476.2 1206784.1 1237105.9 1110424.5 1364607.6 1043047.6 1545440.4 1206851.3 1188026.2 1333493.1 1089046 1695859.1 1157597.6 1388681.5 1436890.8 1203104.5 1124303.5 1665644.9 1136493.9 1137014 1009511.9 1198086.2 900302.9 3455806.2 953248.9 1208607.1 920185.5 1466584.4 1455286.9 1548633.8 1138375.9 1345779.8 1007712.5 985790.2 1293216.9 1162490 880868.7 1107589.6 1193236.4 1642535.2 1067751.1 1078666.3 1029646.3 1110316.6 1062198.4 1142992.7 926301.9 940915 1212560.8 1549003 902925.3 1090113.9 1148190.7 645761.9 1080094.8 927792.1 704951.9 1383681.5 1026420.1 764565.9 1195043.9 579695 912772.5 955617.5 1100465.8 1050622.6 1304717.6 1715837.4 1692125.4 1493556.7 2230900.7 1398465.8 1418726.6 1416080.8 1671399.6 1346865.6 1296055.9 1582609.7 1954090.4 1201171.2 1116989.6 1533425.3 1270640.9 1390855.2 1366027 1333823 1039249.5 1459558.4 1545470 1598118.8 1576260.5 1696488.7 1839874.4 2151765.3 2113641.6 3436134 1676400.2 1758213.2 1870914.6 1758789.3 1737451.2 1701803.3 1332469.5 1181491.3 1140336.9 1747269.2 1370924.1 1325562.6 1098721.9 1146399.9 1418389.9 1199023.2 1134566.4 1335444.4 1448081.1 1035024.1 1301697.6 1109347.4 1149306.9 1535016.4 1272574.4 1083367.7 1165972.6 1304092.1 1089602.4 1197277.3 1272946.8 1037332 1172094.2 1132851.3 1246616.9 1212675.9 0 1156333.9 1027173.4 1154548.1 1130696.2 935316.5 1172222 1201556.8 1018177.5 1020538.2 825721.3 1099106.5 973187.9 982646.4 1087522.1 1058061.2 1369083 1074477.4 1233989.5 1154223.8 1269245.5 1165488.3 1113518.3 1252565.1 1072984.1 1083792.9 1197234.4 1207709.7 1234566.8 1157929.8 1374338.7 1325794 1135950.9 1320505.4 1392585.9 1359446.1 1313214.3 1542574.2 1248806.2 1366966.5 1188722 1480005.7 1311289.6 1215205.2 1343902.9 1345493.5 1230802.7 1351071.8 1066771.1 1929861.4 1312925.3 1009479 1139736.7 1074000.6 1133392.8 1199984.3 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Chlorendic acid;145677-Hexachloro-5-norbornene-23-dicarboxylic acid 2M+ACN+H Unique NA 813.6829 38.4 4 813.8921_66.9 11338678.3 22986297.7 10993888.2 15442235.9 10352027.7 11912896.4 18708344.5 15465597 13642791 7363431.4 11561996.1 10567078.1 11228510.7 14556787.8 11536795.9 11612644.6 9433007.5 8508515.8 12232474.3 14712316.3 14299018.9 10087644.5 11831012.5 12604390.6 14798899.2 9588867.1 15632686.3 9663184.4 14993174.6 7254880.9 12415949.1 22667686.5 9921860.8 7555640.8 16386607.5 10980844.7 17327422 11355495 16643605.5 11948715.8 8910092.8 11180023.2 9528573.6 12701687.1 8862141.8 17671317.3 10811037.4 15719157.7 12201099.4 12059890.1 18418751.3 12610962.7 16686861.1 15429926 12965175.5 8376211.4 7461035.7 12616805.1 10552002.4 11890135.9 14214743.6 11815902.9 14727620.6 13854073.8 17140830.5 15091857.9 12353007.8 12276676.6 9185315.2 11325592.1 8996656.5 13434003.3 11829298.2 15675261.9 19550412.7 20806677.9 11526366.3 15059305.3 16605239.9 7770603.2 18063636.7 11378145 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C05011;C14296;C15729;C16544;C16545 Hydroxytamoxifen;4-Hydroxytamoxifen;Droloxifene;3-Hydroxytamoxifen;Chivosazole B;alpha-Hydroxytamoxifen;Tamoxifen N-oxide 2M+ACN+H;2M+ACN+H;M+H-2H2O;2M+ACN+H;2M+ACN+H Multiple InChIKey=TXUZVZSFRXZGTL-QPLCGJKRSA-N;NA;NA;InChIKey=BPHFBQJMFWCHGH-QPLCGJKRNA-N;InChIKey=YAASNACECBQAFW-QPLCGJKRSA-N 816.4764 56.4 4;4;4;4;4 816.5909_36.2 6775006.4 7120464.8 6292319.8 5595367.9 6249701 6257668.3 6504771.7 5476161.6 6550123.4 8680455.1 0 7203629 6063062.7 7045432.1 8223282.2 5102644.6 5968845.9 6712675.4 0 7669419.3 8010263.3 8516654 7953645.3 21097623.1 7509669.8 5886578.8 7728790.8 29821915.6 8917892.8 0 5260536.6 6993416.4 0 6694784.5 10940563.6 0 0 7037026.5 5881611.3 6113841.6 9371575.9 7259969.8 7336312.1 7158367 6667158.5 6831560.2 5972544.8 5965973.6 6024985.9 5344660.8 6649898.9 7828831.7 5397626.7 6490037.3 6690458.4 6658112.3 6057446.4 7119552.1 6646044.8 8235058.4 7624069.7 0 6678712.3 4061153.5 6892469.6 9872888.5 11905284.7 5062568.2 7465554.3 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6826198.6 4379212.4 6060128.2 9493435.7 9268390.6 4631855.4 6936577.4 5399599.6 4696460 6424631 5266953.9 5277515.8 10357610.1 9484074.9 5309736.2 6135173.5 6378940.9 4112261.3 10122675.6 12857489.6 15503314.5 9949611.9 7736714.3 11941549.9 10865422 0 0 7362097.4 12705153.5 3161313.7 0 6390828.8 9128030.3 6410981.1 4018506.5 13473694.9 8664468.3 6279947.1 7042501.5 4954503.4 5279618.7 5104894 0 3398131.3 11636384.4 6608353.7 1774457.5 8611859.2 9689193.7 4685569.2 9491031.2 7594995.3 10100722.5 5692210 0 9379987.7 7349576.2 8568674.5 5911350 1780870.7 4930329.2 5358671.1 3271629.2 816.5909_36.2 C12160 Myxalamid C 2M+ACN+H Unique NA 816.5909 36.2 4 817.5933_34.3 4753950 2211242.1 2712811.5 1720110.1 0 2977223.6 3952538.5 0 5199478.3 2477846.6 0 1761446.6 1454335.4 4814251.6 1850501.1 377451.6 3456809.9 10699609.3 0 2825298 6609629.7 7070403.8 5950562.3 0 5727201 2346748.3 3962570.9 0 5069771.7 0 0 5352160.3 0 3752511.4 7908651.2 0 0 3154057.8 1696201.6 4007487.7 0 758484.2 3870798.1 3358339.8 3168927.6 4432189.8 1932146.2 3686850.4 365776.8 0 2832465.3 11397663.8 1637281.4 3179950.7 3066078.4 3321198.6 0 2849677.9 3750090.2 5904349.8 920187 0 2320679.8 3976049 978209.5 5067340.6 3708357.7 3771218.7 5362014.7 3660152.6 0 1784277.4 4901152.2 5131776 2278964.2 4827671.6 5033277.9 8004243.8 0 3274141.4 0 3593049.9 6135228.6 507878 2836546.3 1882675.5 1280080.8 2722547.6 4109127.8 4920356 4420543.3 0 2855339.1 4754926 818292.4 0 1463284.6 2139368 1572830.1 694539.6 3126624.4 3451729.5 2928432.1 4337134.5 3429629.3 0 3021796.3 3340668.4 2684071.3 3262757.9 3475015.9 2034917.9 3373578.9 3295545.4 0 2934991.5 0 0 3227247.8 3389619.1 0 0 3019735.5 3680221.3 3142716.2 3863375.3 4914105.5 3260980.4 0 2701399 2642246.3 3598345.4 3291042.2 3520588.2 3100099.3 0 3244174.1 19896589.5 3391072.4 2332383.6 3348132.8 3716973 2759739.6 3149537.3 2627002.8 3821262.4 3952347.2 3353499.3 2958803.8 3362387.3 2540017.4 1692101.9 0 0 2659212.6 6177735.6 2716818.3 3911194.1 0 1748399.5 6081479.6 2780591.4 0 545326.8 0 13570114.9 2982889.9 1337164 0 2426319.9 5574335.3 2023824.3 4662611.5 3198362.4 1511902.2 0 0 719901.1 4544878.7 6079967.2 3938574.1 5684548.6 902845.6 4212736.5 0 1802646.2 2475842.2 4782160 3690166 1911801.7 0 2008572.4 7801626.7 2837885.3 2520109 4051127.7 4200311.4 3343444.1 2659026.9 5953948.6 9182205.3 1979390.7 1856615.6 1704400.4 6507565.9 6355192.2 0 3196717.9 6698904.8 0 0 0 0 711967.2 2039231.5 3382495.4 2140477.3 3355720.1 2687917.5 5624415.5 5337591.3 0 4070962.1 5685122 3599392.7 4493523.4 0 1598887.8 872783.7 7145516.2 0 1918540.2 1827373.1 4698607.7 0 5162799.5 3326180.4 1962203.7 0 1593527.7 3772308.8 2503050.7 2878324.2 6423901.1 868612.8 2513520.9 1316753.6 817.5933_34.3 - - - - - 817.5933 34.3 4 817.7174_52.5 1436302.7 3718210.1 10763951.1 6021798.7 0 2350216.1 0 4978488.5 8474029.4 887136.2 0 0 0 3614047.8 1738046.4 6011749.7 6651701.1 1766413.4 1648736.7 738424.7 3806259.3 0 1261363.2 4335999.4 1076415.8 7154237.8 3165582.8 2513557.5 6633532.5 5422705.9 0 6330305.1 1166702.7 0 1671266.9 851161.8 0 0 834869.9 0 2000884.3 1201060.6 4826918.5 0 6828231.3 1897604.4 923923.1 4309877.5 17519489.1 3557530.5 3823849.4 4027997 4064208.1 14130388.9 2598443.9 1430851.3 4264668.2 8909243 6216201 3209272.6 1805628.1 3666368.8 5269797.7 1811050.6 1262445.4 12884130.6 1388213 2656635.2 1083711.2 1640053.7 1070682.9 1591618.2 3752581.1 708655.4 1711321.6 1617106.2 0 2251740.2 2843141.4 2579831.5 1667115.7 9615947.3 1993413.9 5445813.9 9412583 1181005.8 2862465.1 2370716.9 1787957.1 4451234.7 1374625.3 1862374.2 2117087.6 6197492.4 1520936.1 3798975.8 3347550.1 3388505.7 11869168.6 2094132.2 22730590 10032833.7 7235445.8 2138246.4 1810253.9 2227674.7 2073499.8 1994923.4 4271098.9 5519003.3 3096358.5 2813294 1591513.3 4605082.8 3400132.7 3592620.5 5594213.3 1534809.1 6230218.7 4241470 1574404.7 2298809 3250501.8 2877415.6 4141471.8 1727543.8 2597869.9 4163868.6 1579838.5 2064071.1 3124894.3 1575221.5 3373676.2 2788032.6 5352636.3 2054047.9 1377644.5 0 3245895.7 1829875.9 3475116.5 4178608 2490820.9 2676666.1 2120396 2959456.3 2129434.1 0 4428029.5 14313792.1 0 2387859.9 9805242.1 0 951407.1 8114517.7 1117953.1 2771659.9 1411197.8 5497254.2 2704332.1 4904359.8 1486350.9 1050730 1604953.7 6973015.1 4561899.4 1164784.4 1221717.7 1906973.2 1244522.8 5840194.5 2173361.1 11072445.8 5450883.4 2913921.4 1188967.5 5050402.8 1271792.9 3046311.9 2614174.6 2144962.4 1681628.7 1375513.8 6848705.2 8265221.7 3749832.7 2545733.6 2094657.2 1632554.5 1494155.5 1520096.8 778861.7 2166214.3 2548768 4454497.7 11313423.1 0 10188539.1 4564831.2 0 15250387.1 3579386.8 6676491.3 1891496 1873162.9 2236159.2 1614394.1 3084201.5 3779355.2 3910541.9 1187684.7 12337349.4 3266116.5 3037280.1 732719.5 1639950.4 3790927.4 3087409.9 1718344 5467721.2 1513567.5 11891961.2 0 2027107.4 1964640.5 5016025 5537815.1 2455739.7 3403376 899852.7 3507446 1924306.6 1515530.8 0 5505129.6 1363307.7 1972660.9 2846050.1 3298396.6 1433879.3 6666208 874333.1 6615680.4 0 6790406.2 1633349.1 817.7174_52.5 - - - - - 817.7174 52.5 4 818.3847_56.6 9530253.6 4188259.7 5565288.3 5858385.5 446023 0 0 858308.7 3167811.6 4392326 1699697.8 1353558.2 749459.4 6862240.9 1056084.1 2418559 2059017.2 2060972.7 274187.8 2193231.1 2717553.8 0 2497641 0 1472492 3298055.3 4696804.7 2117788 1803953 993362.4 2177653.7 1575918.5 703498.4 967754 3091189.3 0 1482397.4 1258223.2 1396938.5 3669398.3 0 0 1434754.7 2839090.6 38136.8 0 0 661986.5 3651890.4 5345716.6 4916931.7 5344576.3 4554681 0 0 0 1115127.9 751861.4 0 1606529.9 7824046.7 0 0 128520.7 1468926.7 2076817.8 2986330.2 0 0 2479875.1 0 1547497.5 840681.7 0 3354162.5 2539560.8 3520941.2 0 0 0 1767194.9 7408219.7 0 0 0 786000.7 4283550.7 181632.3 870513.4 871910.8 2028513.9 0 2316875.2 1512341 1106925 0 0 3471157.6 3452546.2 6221171.1 5806815.4 4444545.8 4569885.3 1277820.1 0 0 0 2066933.1 1087967.2 1156141.1 954851.6 1138035.8 0 512508.8 1907456.6 1983501.1 1187615.4 1017551.5 0 2688941.3 0 0 2261456.2 4628901.2 692952.5 0 3031396.1 1403323.4 0 331521.4 0 410512.4 3788132.2 889281 0 2084082.7 0 0 0 0 0 2017814.3 0 1143888.7 2563242.7 0 6504786.7 6002807.1 7014509.3 4612718.9 4248566.7 1625379.5 0 1076371 0 510812.2 1549307.9 0 1220722.8 1090742.6 0 1425583.7 951825.7 0 1293558.1 0 1664925.8 2547053.7 678583.4 0 0 0 1795813.1 2755156.2 2855651.9 10192675 548526.7 2860828.2 0 0 6771648.8 0 0 3687410.1 1411117.5 0 0 0 0 0 0 4806862.8 3973813.7 0 2070461.3 0 4989941.4 3591189.8 3437467.5 3975680.1 2422978.8 2595313.4 0 0 0 0 0 0 0 3065417.7 3425234.2 0 1027817.2 0 2709153.8 0 2406713 0 0 0 0 611526.8 3077185.9 3093330.9 0 0 10236816.1 0 3086205.1 0 426180.1 4272754 0 0 5783683.6 0 268254.1 0 2353026.9 0 1392195.3 1606877.5 39375.4 2665672.6 2902863.2 3308335.6 0 818.3847_56.6 C08558 Tuberonic acid glucoside 2M+ACN+H Unique NA 818.3847 56.6 4 818.4737_55.8 0 4201109.5 4676245.2 0 0 0 1684866.4 0 3411711.7 2002215.7 0 0 0 0 0 0 1625129.7 0 5221164.7 1976080 11324756.6 0 0 0 0 0 0 2797495 3958770.6 2917366.8 0 1751676.6 1854043.2 1558931.8 0 0 2517318.3 0 8346333.9 5072054 0 3065011 3005230.8 3857348.9 2311973.2 4756189.6 0 0 0 3785924.6 5846890.2 3553815.7 6078691.3 6045497.7 0 0 0 4599922.7 3004389.8 0 0 0 1878369.5 0 4015055.1 0 2243906.8 3975218.5 0 0 0 747883.4 0 5136142.7 2755673 2321101.3 0 0 4224671.8 0 0 0 4914259.6 0 675217 0 0 0 0 1332639 0 0 6522560.6 0 0 0 0 0 0 9624915.3 5198444.5 7215186.6 4950138.1 0 0 0 0 0 1488035.7 0 0 0 0 0 2366892.5 0 0 0 0 0 0 0 3057262.4 2553813.2 2758890.4 0 7351593.3 0 0 1860729.9 1409201.3 609403.9 0 0 0 5554762.7 0 0 0 2502527.2 0 0 0 0 4692713.4 0 7119700.9 6032160.6 2026690.8 3136851.2 4177101.8 0 1495152.9 3047736.1 0 0 3698713.3 5602489.1 6857064.4 872821.1 1781919.2 6415707.8 0 0 0 5068820.1 0 4183132.1 4021015.1 0 0 0 0 2433639.4 0 0 0 0 0 0 2311213.5 0 0 0 3038384.3 0 0 761078.7 5737461.6 2447645 0 2302363 0 1006346.1 953706.3 0 6226491.1 7821371.2 5816138.9 3384036.8 0 3460218.1 0 3258802.2 0 0 0 0 0 0 841785.9 2784214 5732665.2 0 0 2074365.3 0 0 0 0 0 5401842.1 2432693.7 2055565 0 0 0 0 0 0 0 2029069 0 0 0 0 0 0 0 3422987.9 0 1319364.5 3004783.2 6216810.1 8296111.3 4136740.7 0 818.4737_55.8 C13890 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-pyrophosphate;1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol 3-pyrophosphate;1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol 3-diphosphate M+ACN+Na Unique NA 818.4737 55.8 4 818.5086_46.8 2595946.5 0 0 6253535.9 0 3087308.3 0 4460023.8 0 0 0 0 0 0 2969615.5 0 0 0 0 0 0 0 0 0 0 7620696 8111749.9 0 0 0 0 1861837.8 0 0 0 0 0 0 0 3828019.2 0 0 3866024.4 0 0 3760023.4 0 0 7263581.6 3573281 6057506.3 0 3896738.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7011291.8 0 0 0 2015632.5 0 0 0 0 2926147 0 4377208 0 0 0 0 0 0 0 0 2033135 2097201.9 5522631 6581535.2 6719248.6 0 0 0 4740760 2127038.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5381007.9 0 3536767.4 0 3346013.3 0 0 0 0 0 0 0 0 0 0 0 0 1952082.9 0 0 2431261.4 5036217.4 3953135.7 7486848.1 0 1596156.9 0 0 3163119.4 0 0 0 0 0 0 0 5819394.9 0 0 0 0 0 0 0 3827030.8 0 0 0 0 0 5073945.8 6263795.5 0 0 4043603.3 3793374.4 3305170.6 0 0 0 0 0 0 5214500.2 0 0 0 0 0 0 0 0 2619103.9 0 0 0 0 3697910.1 0 0 0 0 0 0 0 5696682.2 0 0 0 8772456.1 0 0 0 2511717 0 4882914.9 0 0 0 0 2882082 2315131 0 0 0 0 0 0 0 4953777.6 3603921.9 0 0 2546755.1 2520076.5 0 0 4690964.1 0 0 4759507.7 6695435 0 0 818.5086_46.8 C17544 Chikusetsusaponin Ia M+ACN+Na Unique InChIKey=DGSOBIYFLJXVQZ-UHFFFAOYNA-N 818.5086 46.8 4 818.6045_34.2 16516009 11981504.6 14983395.5 15976697.7 18674876.3 19142846 16994319.2 10364971.8 19885713.3 25429126.2 0 17480091.9 18888113.3 25849095 16134571 17272159.9 16725033.3 17009443.2 0 26522789.7 28868671.5 30161379.1 18824789.6 3348620.3 17354900.9 17065281 17510222.1 0 29626953.4 0 15701599.6 14097539.2 0 25488350.5 57010299.9 0 0 17565335.8 13555072.8 23397201.1 17492998.2 22811199.4 23227394 32286039.5 21096552 23786932.6 19651209.2 17685310.6 14794879.5 16676301.3 18401278.9 16457903.4 15790859.9 16740720.9 20059695.9 18885233.5 14717660.1 15649091.6 24556979.4 19664388.4 16049472.9 23727882.9 19185922.4 22753495.1 13735935.6 27234074.1 35145806.1 17906627.4 21976354 20614879.7 0 13572606.7 19865664.7 29426491.7 18601706 18574442.1 14336036.3 19959012.8 12391065.5 24077217.1 11185742.5 24323149.7 58152385.2 13949926.8 15235825.2 27202047 16356299.8 21744433.8 22933138.4 20211143 26293651.4 10955070.4 17920189.6 40718277.7 15000878.4 10308652.5 14606591.9 15400407.8 17275451.5 18030966.3 12806872.4 13450425.4 15905129.8 34419492.9 14250793.1 15395522.5 18843719.4 13914651.1 10207652.2 16940143.7 25511085.7 12287672.7 20625892.2 16279676.4 0 21957707 28277694 0 18819684.9 20431124.4 19414894.4 0 16300767.1 17991196.4 40796998.9 19272364.3 50121237.9 14963023.5 0 13122741.1 15398358.4 16290866.2 27087552.4 11842050.9 13711535.8 14819873.4 19691511.7 31080704.4 21037743.3 12267167.6 20235183.2 23549144.2 16717962.2 18220946.8 26550586.3 24696707.6 21039410.1 25571454.7 17711950.1 17022946.2 13896580.6 13780634.7 20296948.9 23732335.2 18955545.6 18581494 20671939.9 19263742 14674003.6 19431489.9 25081422.6 16598538.7 0 14307663.6 34243086 58912591.8 12837391.8 16643565.1 0 24763785.1 19124296.9 22925841.9 17230604.3 16209879.5 16397469 28875794 0 14715478.6 27721806.3 20075090.2 25557711.4 29281445.9 12613386.6 34402840.1 16868247.7 15235879.9 15209120.1 24504920.8 21630251.8 17656038.7 14386013 13450861.8 20605998.5 15883810.6 11979935.9 25650817.2 25683814.6 33020307.4 14529292.1 12032138.2 14903051 18000359.3 25383982.3 25252105.9 43615686.9 27107021.9 17131082.3 14229436.8 14781865.6 0 10577016.9 14274460 45927294.9 16088064.8 12920095.7 23299912.1 17670891.8 14515275.3 22871053.3 36850426.8 30701488.3 16314303.4 15661747.7 16021967 16084578.9 14011550.4 0 11120079.2 17777457.8 26270471.9 13267570.1 24992389 28348107.3 19005009.4 29776498.1 21000116.1 29502359 16633522.8 0 15344235.6 15750479.5 17951285.9 21080807.3 14958823.7 16730508.3 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2216735.1 10461191.5 2405264.2 2588228.7 5418135.4 3714009.4 2381589.5 3668349.3 5692612 2318905.4 3027585.6 6993358.4 2389212.7 7561004.2 4432401.2 2974279.5 2077754.6 2644553.6 2653287.6 21197629.9 2235549.6 2301365 3685040.9 3085349.3 1908187.1 2957454.9 2666772.6 2060688 3614912.1 1987270.9 4221496.6 1835425.9 2394538.4 0 4076174.4 6474285.3 7356758.7 3006645.9 1698033 2139294.6 9889352.4 12045361.3 2331349.8 8544392.6 7577500.7 8173526.3 11661395.3 557274.4 9637778.3 6151530.4 1508723 1868941 1006740.7 2261682.6 2087243.3 10618609.2 3223691.9 3447903.1 2263803.6 2854780.5 2399085.3 4077805.3 1424314.7 1517794.9 1617354.6 0 1479831.3 1436075.1 0 8736612.8 0 0 4769690.3 9245691.8 1811071.4 0 0 2920105.6 3522104.5 0 0 0 0 1596238.1 5155969.8 0 13680857.2 3481828.6 0 7856083.4 0 4271898.9 5912752.3 0 0 0 0 796015.1 0 2938730.9 2299650.6 13516622.3 7240192.5 9981629.9 1866137.5 3278540.4 0 2082269.1 0 6284703.6 10519668.5 5285894.7 2348094.8 3455125.4 5280898.9 2877493.5 2578102.7 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5455814.9 4700948.2 1108357.1 86966 819.5087_34 C19899 Dolastatin 15;NSC 617668 M+H-H2O Unique NA 819.5087 34 4 819.609_34.3 7089943.4 5261540 7782104.8 8017200.5 7522010.9 7632449.2 6067020.1 4787744.3 7243586.5 12843659.6 0 8016723.7 5517172.5 11321087.5 8124776.5 7423092.7 9731144.8 7577714.3 0 10984048.9 13036361 13602055.2 9181136.7 12631823.5 8198515.3 8320269.1 7542587.6 6712046.3 14372559.9 0 6120174.3 6990233.3 0 10391652.5 28263683.6 0 0 6425864.5 5507620.5 7934029.7 9597602.8 10102732.4 9153623.9 15097123.7 11785965.6 6725702.6 8313854.5 9097982 7905197.2 6736373.8 5506627.9 7629278.5 8457353 8621066.2 9297465.4 7146239.6 6149518.1 6240220.9 9920515.2 8571474.2 6697315.8 0 8412535.8 10744566.2 5559388.1 14289825.1 15495384.1 9664379.7 12125988.2 7434982.6 0 5901280.9 9328354.1 13191437.7 8426355.5 8374132.8 5352002.5 11392555 5924948.4 10251081 5315331.6 11209816 28829546.1 7108339.5 6776123.8 12471923.6 7028373.8 10605696.9 8903718.9 7706003.3 12205845.7 5261805.4 7845831.3 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15858606.1 27008194.2 17967785.5 24168526.2 21163667.8 22278374.1 22836668.2 16145032.3 19453549 20826056.3 10730226.5 18719423.5 26993811.8 29634236.4 24439375.1 30368880.3 19661883 18103954.9 25864922.8 15687185.7 20052523.7 0 15480199.3 9574338.9 0 13269618.2 17759900.3 21212834.9 20724284.3 19404831.6 15677306.9 24407333.1 19340998.5 0 17388080.7 17984195.8 49368776 14725645.3 20508332.7 0 24471789.1 21291732.2 14646724.4 21746889.3 13777865.9 19928640.7 0 9679754.5 19482295.6 24933719 22562686.5 18975265.4 33128152.2 17104926.9 21544630.2 17984632.2 15409122.8 19006638.8 15832199.5 24546484.5 19360233.2 19701138.3 17616450.8 12274154.4 16304095.4 19525557.7 28430940.2 22775184.9 25424991.3 17706409.9 14304284.1 36197352.5 15596041.6 23228145.6 22227840.9 16659535.2 19847414.1 20933174.8 18785954.4 17528556.5 0 17912458.6 18730794.7 26797932.1 15871295.7 12938144.4 14952169.4 20362770.7 22418076.2 14990837.6 15524118.7 26655418.2 17878796.5 36206235.2 10920360 22913835.1 12350667 0 14947453 19628389.5 20331105.4 20333289.3 20714017 13293301 22996416.8 24774547.3 16737891.8 23479160 17082712.8 14088814.3 24522179 20945177.4 19797173.9 22598970.6 17280499.4 14263440.9 43409115.6 20596597.6 822.636_36.8 C03226 3-Demethylubiquinone-9 M+ACN+H Unique NA 822.636 36.8 4 823.2306_203.1 500408.7 0 0 0 848830.5 0 0 0 0 0 1322431.9 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 667350.4 704895.7 810687.1 805546.3 581903.5 0 0 0 0 0 0 773795.5 719775.7 0 796293.7 691585.5 721169 748712.7 923552.8 567581.5 0 697798.3 879280.2 938937.8 853478.4 604586.5 798056.2 0 0 957824.7 716093.4 0 0 493618.7 586493.8 1034900.2 915180 741830.8 584153 599411.9 0 0 0 1711943.1 0 0 0 0 0 0 0 0 641216.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 561293.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 800493.6 0 0 0 0 0 553267.7 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 1013407.1 0 0 1341040.4 1739965.8 0 0 0 0 1045079.7 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 1074441.4 0 0 0 0 0 0 0 0 0 0 0 1344382.1 0 0 0 0 0 1605519.6 0 0 0 0 0 0 823.2306_203.1 C10233 Kandelin A-1;Cinchonain-1a-(4beta-8)-catechin M+2ACN+H Unique NA 823.2306 203.1 4 823.5443_44.6 8066341.6 23191638.7 20116926.9 23406855.7 9590070.6 4785034.6 6551976.1 7186835.1 5822958.5 2803444.5 5018340.2 3615366.1 4557224.3 5132161.4 5690768.9 3385273.6 5529837.8 5623956.4 0 4789001.1 5776282.4 8685954.9 5351813.1 13117570.9 6556801.4 16204842.2 9335207.9 21272221.8 7240065.5 11591428.4 6563255.7 6050381.3 34697655.2 4910313 6769813.6 27144052.3 16525590.5 4586340.3 6809587.4 4365276.5 5909389.2 5725195.5 10247458.5 8982850.2 3467181.2 8270707.4 6799251.1 5743867.1 9258129.3 17109290.7 33551095.3 34135728.6 16567637.6 17196602.6 4715538 5315361 4928829.2 3904423.6 5749577.4 4371319.4 5511620.3 12135548.9 6093121.3 5043092.2 5481163.1 6748882 6377399.6 5802241.3 6134740.4 5839533.2 16589436.1 6660814.4 5176694.7 7242319.9 27952131.1 24231488.4 6870620.7 5470197.7 4870619.7 6123287.4 19065533.8 5554283 6858728.4 10395225.5 4995735.2 5476924.6 5842078 7031144.4 5866244 5162220.9 6801554.5 11496459.1 8261220.9 4659801.8 7648863.1 7431660.2 5791713.5 27493561 19805328.7 31731128.5 19552068.5 26694116.7 31094758.4 4346567.9 5965475.9 5579051.3 6702173.8 4821290.5 6661043.3 4874786.8 7168619.6 5005185 4038662.8 4607661.2 13186977.9 5738455.9 14730265 12901176.3 4171230.4 5608504.1 4308171 17354671 6704867.7 21246025.5 6117559.2 5813374.3 6057522.2 8789813.6 15075621.8 6619163.4 6053013.7 23265135.7 7122956.9 4537658.8 4941520.9 6853123.7 6325355.2 18890588.2 6031843.1 5682424.4 5704896.7 6130063.1 5997911.9 4653698.9 4196264.7 7533939.2 27866645.2 31079942 0 24812364.8 12466738.1 12516913 3794174.1 9260439 6426902.7 5189078.6 7732341.6 4061505.3 5709625.8 6819385.7 5390234.7 5833787.2 19379376.1 4851163.1 0 5428872 6574809.2 10566415.2 23451373.9 7333761.1 7061091.2 4605117 5318607.1 12682082.6 20116439.5 27202695.6 12812364.5 6400987.6 5951765.6 5543569.7 13687590.1 6828871.6 6675286.7 4378651.9 7033349.1 4766410.3 7059677.2 6540854.5 4755177 6079342.9 6036642.9 5467670.1 7356699.1 6149710.5 5343187.4 5507897.4 38191345.2 13220296.4 34002665.6 7632333.8 32684430 33192859.8 4243798.2 5657369.1 5543529.4 5420880.2 5049415.4 6447376.6 5561031.7 15843780 9604576 8551655 6682909.7 6526999.9 11400774.6 4117771.1 6196706.3 4112680.1 6414582.3 6064950.7 6161854.4 6541441.4 12776438.8 20044406.7 5483437.9 7470286.7 30750486.4 8705306.6 6416147.5 3760909.2 2752730.1 7511628.3 6614687.3 7104061.7 16868198.2 4383311 5619525.4 8709737.4 17361658.4 5884526 6414385.2 4987413.9 5926537.4 24133359.1 14272072.7 21183388.1 4168663.3 823.5443_44.6 - - - - - 823.5443 44.6 4 823.5671_35.1 0 19355680.7 0 0 0 0 0 0 0 0 19235772.2 0 0 0 0 0 0 0 31240442.7 0 0 0 0 26335952.2 0 5526172.3 24922641.8 29283201.1 0 16648351.6 0 0 0 0 0 0 13403752.2 0 0 0 0 0 0 0 0 0 0 0 13166383 8360756.4 0 0 13548486.5 29949481.6 0 0 0 0 0 0 0 16495335.8 0 0 0 0 0 0 0 0 8601529.9 0 0 0 0 21068735.4 0 0 0 0 11212167.8 0 0 0 0 0 0 0 0 0 0 12600872.5 0 0 0 0 0 30249208.7 0 0 11004315.3 22187261.6 21109896.7 0 0 0 0 0 0 0 0 0 0 0 29193080.2 0 20123880.6 29247073.9 0 0 4473773.8 33119608.7 0 17937957.6 0 0 0 0 15271683 7176993.6 0 0 0 5327325.8 0 26813732.9 0 0 0 0 6550423 0 0 0 0 0 0 0 37518730.8 0 21571614.6 7918092 0 37293966.7 0 0 0 0 0 0 0 0 20318028.1 0 35747719.7 0 6561494.7 0 27556547 0 0 0 0 17687143 0 40048872.1 19437086 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11422339.5 0 9548966.6 37981475.4 0 0 0 0 0 0 0 0 23741888.9 0 0 0 0 0 0 0 0 0 7752630 0 0 14683971.8 0 0 0 37625715.9 0 0 0 0 0 0 0 0 0 0 0 22245088.5 0 0 0 0 0 8713882.5 10574380.6 0 823.5671_35.1 C02970;C16865 Decaprenol phosphate;mono-trans poly-cis-Decaprenyl phosphate;transoctacis-Decaprenyl phosphate;Scytophycin C M+2Na-H;M+NH4 Multiple NA;NA 823.5671 35.1 4;4 823.6401_36.9 8701390.3 5993668.7 6788625.4 16598169.7 8984018.6 6941430.2 6222863.6 3420746.2 9361101.3 4623646.1 0 8227014.1 4913478 8427203 5598824.8 6067455.2 5763155.6 5416441.8 0 6262603.8 9741870.1 7338233.8 6435764.9 0 7066655.9 6929459.1 0 4867698.4 5319730.3 0 7479543 3383711.4 0 6002157.9 15593635 5519889.9 0 7075444.9 7026752 4630398.8 8499142.4 8452031.1 5230067.4 10745738.8 7880168.5 4878584.4 5791065.9 7372500.6 7238412.1 5811967.8 21192779.8 6896424.9 6554610.3 18311434.1 6431260.2 6137088.3 5746826.3 5327137.4 6126198.2 6192248.6 13153221.7 0 4766129.9 5854716.3 8585927.8 9754082.1 6696230.3 9379937.1 6721301.7 6601615.1 0 5494737.1 5967858.8 7003759 7660507.1 6236739 6988447.7 4866471.3 4858272.3 3595619.4 14361658.8 4012403.9 14147407.2 3616997.5 4461727.3 6424104.2 4838225 8698171.7 6881395.2 7680852.4 8198567.3 5929471.7 6423284.1 8397592.2 4857217.9 4928518.6 4190954.7 19222887.9 6253595.2 7613799.5 7952471.8 0 0 10084566 5563064.1 3761333.2 4240415.5 3355422 4515704.2 6099106.5 5449529.8 4939359.3 4719457.6 5629039.2 0 7197448.1 7145176.4 4442084.8 6604592.5 5567074.2 7991441.5 0 5632549.9 8884739.5 11210357.3 4456765.6 5092199.5 5513306.4 5843065.9 4132199.1 7671819.4 18727462.1 4745933.1 5753630.7 5916227.4 7412362.1 4445892.6 8986711.9 5695084.7 5819726.2 8249327.9 8603200.5 8159102 7405499.2 9734396.6 7958118.9 6071316 10305145.2 20094834.9 5871369.5 6097217.5 5702834.2 1627931 0 3412428.8 4368419.3 7023438 7932620 6407916.9 8096888.6 16507657.3 5128469.6 0 4002291.8 4192026.7 14448119.2 2537342.4 5989067.1 7062973.2 10897087.3 5897587 3800195.8 7421825.8 0 8386885.9 0 0 6534110.7 9377861.9 10596047.7 8933961.9 12740797.8 7009225.3 13897003.7 6512927 4747645.9 7786930.8 6805749.8 6679074.1 7966536.6 6411559.7 6143442.3 3125842.6 6105789.1 8261976.5 11182516.8 11397922.1 11004181.6 9031406.4 4821133.7 0 0 10729931.9 15395899 5538661.5 8688325.9 6526410.3 13100250.4 4828368.1 3563436.6 6887450.8 12488357.2 12388507.3 4473905.5 3572642.2 7391617.6 7373141.4 8430115.9 9971590.6 5259943 10452111.1 13704503.5 6094635.2 5809512.8 8562476.3 2139697.9 4911135.6 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4134046.8 8514021.7 7010716 13517822.2 7370677.4 8920495.4 4019171.2 10226936.5 7579558.9 0 12815787.2 7267073.4 16648191.7 7438212.3 10133619.6 14849748.9 9552511.8 4376437 11122876.9 19407463.5 9936967.7 6725564.8 0 10778976.4 9196000.5 0 4726772.3 9605115.4 0 13213654.8 4522976.3 0 12438317.6 16144880.7 8610661.6 2305789.8 10090163.9 7960217.4 6902575.4 12736142.6 13777018.5 7911753.3 16490035.2 8418953.9 11516370.1 15573424.2 12982206.3 8466955.6 0 0 7022970.5 6147951.8 5600827.1 9367900.8 6946136.1 8770424.3 6782837.6 9738223.7 8905598.3 8723869.9 0 13192119.8 8423167.7 7501354.9 21559669.4 10822529.6 13338147.2 9806215.7 7145104.4 0 9574875.2 12533337.9 7705760.7 7985035.1 0 8398147.1 7485223.5 9170889.4 9665192.9 8390551.3 13177805.1 18956181.2 7299545.3 10842575.1 11529230.1 9529957.6 13276079.5 10402182 10267403.1 10288589 0 9844979.2 7312202.3 5499332.3 9025635.6 7671387.6 0 27229477.2 7240471.8 5752161.6 7038720.1 0 15705812.2 5591328.6 4950056.5 4013509.6 6923342.4 6811697.6 7769243.8 11366628.5 8599720.9 13138229.2 14065611.2 0 11717727.9 9848960.3 4946884.1 9441517.2 11515283.1 14857541.5 0 7783404.3 8934759.2 15150556.2 6200993.6 0 9771933.1 7298425.1 5252245.8 18365123.6 11364766 7949878.7 6353664.5 12932201.9 11331112 5137876.4 10084092 10672647.1 5753730.6 9281139.5 14423979.4 12566434.4 12593340.3 19107427.4 13057047.5 7537218.4 7223357.9 0 7012172.1 6595834 8930304.3 2933011.6 0 4030868.1 4206472.2 9183183.4 10450121.9 8964558.8 9315765.6 9998304.3 6275035.9 0 10333991 0 26037540.6 7025859.9 14768434.8 13323003.3 8032841.7 10526097.4 11516069.3 7404585.1 0 10436196.6 0 0 10548947.5 12454984.6 15691312.8 8535442 14942370.9 10552006.7 12246321.2 8064899.5 5772486.6 9447909.7 5956982.7 10601672.2 9397731.1 8165366.6 10997892.4 6535587.7 8638261.3 7301369.5 14123867.8 0 0 8701382.2 5402150.7 0 6569060.2 10684778.8 10122458 8714716.1 10214263.9 12272673 13467858.6 6861099.9 6045174.2 10728438.3 8565324.8 9791942.3 9885753 7414054.4 9110220 8827281.3 9858197.9 12143819.1 6693840.6 10111832.2 6166208.4 6806700.8 5682079.2 10231406.2 11674259.6 12759075.8 5810592.8 12259319.1 11035250.6 9136039.6 10653525.2 6169766.9 15314877.3 9580140.5 7556823.1 10902632.6 10976609.8 10902980.1 11162334 11242755.3 11438964.9 11542925.5 7988569.5 31954420 7688105.2 10159932.2 824.6509_37.8 - - - - - 824.6509 37.8 4 825.0247_59.7 0 0 0 0 0 0 0 0 6135139.1 3602096.9 0 0 0 0 0 0 0 0 968101.6 0 864489.8 0 0 0 0 0 0 0 0 0 2136115.9 0 1029991 0 0 0 0 0 0 0 978550.8 0 961558.4 1100367.3 0 0 1483214.6 1233762.1 0 0 0 0 0 0 0 633500 1358455.4 0 0 0 2147651.9 0 7473023 0 0 1015858.9 933596.2 0 1163448.4 961316.3 916614.2 1060195.2 1364767.1 739624 0 0 1171825.3 0 1131539.7 957243.2 890359.3 4918064.5 1084476.3 0 0 1167552.8 851323.8 0 921514.4 0 0 0 1055664 0 1096244.6 3628406.5 1058472.4 0 0 0 0 0 0 0 2271775.5 0 1029482 1636178.9 1721841.7 2588234.6 0 0 63285.8 0 1515072.5 994435.9 2770356.8 0 0 575657.4 0 308627.5 600920 0 1519754.6 359231.9 0 4354773 0 0 0 697888.7 1049067.5 1270662.9 1682146.5 0 0 0 3356264.9 613841 515594.6 0 0 0 912339.5 0 0 0 0 0 0 0 0 0 0 0 1233395.3 0 0 1427064.1 0 677304.3 0 749983 749927.2 1319895.6 948174 1620620.8 0 0 700596.7 0 0 0 0 5620233.9 849759 0 0 2559934.3 1058480.8 0 0 1350938.7 0 389433.2 0 0 0 2364050.1 999909.7 0 0 718104.9 2536617.4 0 0 0 0 0 0 0 838519.5 0 0 0 0 1803128.7 0 2582926.4 1107385.9 1038850 1970784.5 1520512.8 1152019.8 0 0 0 1444542.2 1842593.9 544805.9 0 0 0 1535184.9 693539.7 0 0 0 440299.8 2118959.5 0 0 1240637.2 0 1521026.5 0 0 754196.9 2381289.3 0 565219.1 0 0 0 0 1942099.6 825.0247_59.7 C14868 S-(12-Dichlorovinyl)glutathione;DCVG 2M+Na Unique InChIKey=IXARYIJEQUJTIZ-GQZZREKMNA-N 825.0247 59.7 4 825.3926_47.9 0 0 0 0 0 0 5572086.5 2354310 0 0 1376704.9 0 1669517.2 0 0 0 0 3610083.6 2104991.2 2515358.7 0 7049250.1 0 1416939.4 0 0 0 0 0 2010476.4 1999210.1 2308560.3 0 0 5938211.9 0 2476357.2 0 9954492.4 3751373.8 0 3799380.6 2303418.8 1897950.3 2572003.1 2281876.4 0 0 0 0 0 0 0 0 4664529.9 1782026 0 2093538.5 4941819.8 0 0 4329570 1779918 3229509.5 4560063.7 4537603.8 1826458.4 0 624438.8 0 3452284.8 0 0 0 0 0 0 0 0 3832462 0 2469566.7 0 10174585.6 3461902.8 2572273.5 2080800.5 0 3103614.9 0 2899999 1071596 0 0 0 2266108.9 0 0 0 0 0 0 0 0 717703.8 1758257 4810809.7 2151091.3 1692474.5 4976927.3 0 5032789.2 0 4028364.9 2651926.8 0 0 2328591.8 2421245.6 2021827.2 2288783.4 3377425.4 3591701.2 0 3960802.7 1353586.9 12539086.7 3621787.7 2283837.1 5413873.2 0 2170751.5 3216154.7 6553412.8 0 0 2781452.3 0 1723526.9 0 6236243.2 2265981.1 3713396 1399605.8 4756710.3 3671918.2 0 2370496.2 0 0 0 0 1988767.1 0 0 1856456.4 0 1815470.6 0 2864391.7 0 4664212.5 1666547.5 0 5026988.2 7041910.7 0 10911358.6 0 1874088.6 0 2688803.4 0 0 0 5557655.5 2160578.5 2422200.4 0 1399800.7 0 3902450.4 0 3134256.9 2578829.8 2463975.3 5345741.3 0 1842694.9 2467881.8 3175287.4 1273677.6 4134795.4 2545702.8 5280864.2 0 3454105.2 4736419.5 8437432.9 0 9684931.1 0 3343151.8 2734433.8 0 3698536.1 0 2443079.2 3025470.3 0 0 0 0 3890530.6 9405194.4 0 4356610.2 2823964.2 0 0 3442878.2 0 0 0 3012691.6 5742115.4 8674826.4 1988199.1 1637253.9 1551879.8 2218202.9 0 1482221.5 2167930.4 0 0 1963186 5050746.5 0 2732094.8 0 2472060.1 2119825.3 0 0 0 0 825.3926_47.9 C11238;C15734 GF 109203X;Bisindolylmaleimide I;Patellamide A 2M+H;M+2ACN+H Multiple NA;NA 825.3926 47.9 4;4 825.5596_44.8 11911967.8 28574916.8 21327584.9 22596599 7584722.9 6048940.6 9863006.3 7116607.6 8104095.5 5174485.1 14459353.2 4304348.4 6670643.9 5509055.9 5280710.6 6513001.3 7141896 7057000.6 10404913.6 10454419.5 12155344.2 6585014 5220068.6 11121503.8 9493374.5 32911928.5 33928159.3 19926593.9 7163584.1 25651947.2 6478206.1 5678261.3 32956491.2 8548068.1 9038002.7 16336649.4 27913002.3 7568669.6 6554960 5795068 6624805.2 6780168.2 8044850.7 10489798.8 6373821.7 11432180.7 8601181.4 9853693.2 23260532.2 26049616.5 41681029 37356281.4 26780334.5 34191792.1 6949444.4 5878622.4 6934451 5634536.9 6818623.7 6299869.4 7282807.5 17054906.2 10832965.6 7341094.8 7068523 11136296.7 9523558.8 8947597.3 8168439.1 6829685.4 18920042.3 9809192.7 6989721.1 6317263.4 19333874.9 14160151 9489514.3 7801466.6 7489273.5 7112736.4 39498844.1 9048133.6 6898192.1 11189795.9 7108625.9 8303467.6 10209709.3 3583680.6 9326205 10367389.6 8667238.4 37420537.3 10920988 5021813.8 10235254.9 9122119.8 10423748 22396866.8 27354874.8 26498768.1 24587714.6 21465207.3 30440890.9 5100991.6 6296062.1 7472555.4 7997129 6346682.9 7587720.5 8591072.6 7916022.5 10674851 7163319.1 7796598.1 34484127 5551992.6 31400077.1 22987325.4 7102528.4 6562332.2 8969009.2 26284070.2 8571681.8 25049908.9 8727142.2 8472173.1 1895878.1 12158562.9 33529771.9 9380705.1 7808231.6 20677198.8 8475070.5 8789333.1 4794592.5 16269252.1 6524816.6 0 6942034.1 9734544.6 7923760.6 8059003.7 9584228.1 8795356.1 6906011.4 8015854.9 7380173 40520171.6 22391558 34276808.2 23625311.2 15870365 6164256.2 5828321.8 11671464.4 6791857.1 5723151 7133107.7 5773345.4 7305208.1 6560999.2 7839187.7 26612702.3 6546403.1 26827399.6 7892903.7 9632589.6 7579220.6 34343261.6 7110118.1 10475565.6 6152624 5635368.3 30868930.9 34374019.4 18030982.1 24628955.7 7194861.4 6636527.3 7738535.6 22337887.3 8686778.5 6149590 7221538.5 8651744.6 7326172.2 6525687.6 6477718.2 6514115.9 7751785.5 6538215.3 7809134.6 10942610.9 7000423.8 7004610.1 8133770 19065031.9 25129071.1 36974189.3 33070844.6 22970665.6 24522604.8 6027259.9 5319682.2 6758485.2 5709090.7 8106994.8 9596381.4 9153288.6 24686693.8 13103601.5 9435752.8 7164022.3 9896589.8 10959629 5948584.2 9535975.9 4598930.9 6627093.2 6855518.2 10002268.3 8923355.1 31448758.7 33139044.6 8128015.4 7922860.2 35538919.1 11196973.5 6174438.3 6184467.3 5150182.1 6659316.9 7258983.6 8805427.8 0 4714920.1 6864853.2 12564612.8 31232992.8 11530435.2 8334238.2 7943525.6 9728635 32303271.2 17771766.8 26984616.7 6948608.1 825.5596_44.8 C12151 Mycolactone M+2ACN+H Unique NA 825.5596 44.8 4 825.6552_37.8 2675196.4 20690656.1 3013985.7 3959764.7 5093822.4 3105365.6 2223736.7 2551290.5 2240065.7 2175066.1 0 4481148.8 2460994.4 5322531.3 3332624.2 4475097.9 3830538.1 4713474.7 0 6293259.7 5659029.7 3183264.4 3472510.3 0 4765539.8 4124277 5481366.2 0 2550435.4 0 5799238.1 1845130 0 6217383.1 2543338.4 0 3019826.6 2226439 2978956.7 2787841.2 5227443.3 7128642.1 2785559.9 5792213.3 3754866.9 5029303.8 5123869.4 3876503.7 4616819.9 4269993.9 2793313.2 21235011.6 0 0 3388617.4 3183879.7 3726951.3 2858645.9 2049138.7 3862909 5728436.3 0 0 1897460.4 3826089.9 3244750.4 3908625.6 5940695.6 3791144.6 3205154.3 0 4576104 3154753.5 3605042.8 0 2626435.2 3128946.4 5010508.6 3059321.9 3180518.8 0 5706578.3 5341130.5 2273286.3 3571017.2 3844760.4 4226818.6 4791671.7 4962210.2 3875293.5 7041627.9 0 3306655 3046019.5 5671828.3 3172124.7 2885742.7 3554566 3326015.7 0 0 2946046 3469411 4472077 3277927.2 4215231 2191078.7 2010707.4 3175187.2 5488457.7 3097797.1 3024245.5 3236550.8 2766331.3 0 4341986.8 0 0 3528837 3230340 5150060.1 0 3337586.5 4831437.8 4718981.6 3864215.7 0 3871542.3 2565002.8 1502618.7 7379795.8 4100938.8 3683146.9 3179046.5 6137063.4 3775585.2 4963310.2 3613536.2 4566972.3 2173994.9 3265294.9 5687151.7 5453785.4 4548631.3 4177513.7 3231526.3 0 0 21393911.4 0 0 3047619.2 0 0 1658701.3 2626695.8 4169199.6 4918642.8 3328432.2 3134217.3 3830006.9 3891929.1 0 3733963.1 0 4099111.4 3811735.2 5578698.4 0 3221717 2923869.1 0 3238161.5 2630594.8 0 0 20729799.1 3244202.4 4133794.3 3887406.9 5783228.5 6348450 3562502.9 4501161.2 4002117.5 0 3466805.6 2876447.5 4582258.7 3968445.6 2939205.2 3244170.7 0 3581137 2522707.3 6370381.4 3561754.7 0 3625436.1 15911995.2 3379042.1 3024326.1 3689940 4730228.4 2399620.3 3016308.5 2065919.9 3436541.5 2727834.9 12040348.8 4301850.9 6761158 4099036.5 3845921.9 2947188.5 1724469.9 2730338.1 4215005.4 2289968.8 1497446.8 4207255.9 3276694.8 15400142.4 0 3490424.8 2567696.9 0 0 5558628.9 3924229.5 3983077.9 4130415.3 2290407.7 6296122.6 0 2615627.4 4179341 3437446.2 4093766.6 5322607.5 4448456.1 4513668.6 4010680.1 3834692.7 4162864.3 3476709.7 3577110.4 825.6552_37.8 - - - - - 825.6552 37.8 4 826.3652_66.7 14485583.2 7246669.6 5228290.6 15997725.3 5797545.9 6841236.6 6242082.1 7310233.2 6654295.8 5431723 3765191.8 7032921.8 6352049.3 7946804.9 7721899.5 5564354.3 6244943.7 6967606.5 6225333.7 11546682.5 5708741.5 7511973.1 5197768.3 6778094.7 5599952.7 5959421.3 5178213.6 5323136 8433064.6 13687584.4 7746943.4 9007522.3 7263689.9 3970342.2 6965476 6873410.6 7027231.8 7401891.5 6382504 8120370.3 4473919 3623469.2 8231114.3 7806472.2 4655614.2 6056509.5 7446407.9 5603322.1 7309198.5 16504145.4 9197031.7 8180805.5 10196360.9 0 7293520 8932113.3 6049118.4 5837938.9 4353328.2 10670417.5 5882442.9 15464928 6271825.2 6234382.1 10286404.8 7323926 6564821.9 7201759.9 4157158.3 9058141.3 5403810.9 6542049 8898444.5 4515487.8 18989864.2 4971402.7 5243453.9 6226720.1 8033234.2 9871567.2 7624116.7 8164808.1 7089038.5 5815246 4670836.4 7916767.1 5596581.1 5290961.5 8707451.4 4903754 7449895 8467071.1 5015985.9 4217917.6 6874710.8 6392924.8 6462019.8 7560611 6555279.3 5449510.3 6813834.7 6275867.3 6255751.6 8547539.2 4634143.5 5069658.2 6665857.3 20211113.2 13488760.2 10342110.4 6413112.8 7086362.5 8436550.5 8053228.1 6782329 14822326.4 6097836.6 6534570.7 6857198.4 5777983 4932958.3 7721360.3 7814834.6 6329196.5 7784584.4 6045414.9 3935201 6987961.5 6106717.6 5446394 5551083.3 6631151 7135582 7250279.6 5623769.9 4575515.9 5616893.7 0 5980248.3 6968954.4 7639233.7 4278168.3 6995259.1 7397296 7204671.1 6105393.7 8922601.1 5260904.1 7711618.1 11925467.6 17404458 4341994.1 6852720.9 9471642 4077613.6 7675403.2 5359772 4758958.9 5289432.8 5763008.9 5596371.1 7643190.8 6772879.6 6215086.3 7390377.9 4948506.1 6062203 6495183.3 7849689.3 6829034.3 8233551.3 8762164.2 4721368.8 6891622.4 8265708.6 7853624.6 8229323.1 9596636.3 5421175.1 8045006.6 7058699.5 7599817.1 5043735.5 6937141.8 6283193.8 6786943.8 5122475.3 6216663.5 12492336.6 5063688.6 5336240.8 6244525.9 17871804.5 7263614.2 5231353.8 5811048.7 7805123.5 9701726.8 7021827.4 13281173.4 10278016.5 5492578.8 9799912.9 6191284.2 4221960 8639763.8 8266362.6 5515372.6 4878380.7 6210716.5 10514770.5 8667108.4 4381072.4 7692321.1 11225162.7 5489946.7 5239109.9 6196943.8 6830143.2 8537505 11551824.8 7466982.1 9345969.7 7194049.9 14142232.2 8135658.8 2789924.7 7842732 4496261.5 5896449.9 9357574.2 7240484.2 5215235.6 5124084.2 0 5055727.1 6773412.6 4166744.6 5614841.6 4637477.6 12362469.9 8470439.8 8286877.1 6322123.2 7351643.5 8464971.7 2942195.8 826.3652_66.7 C07662 Sparfloxacin;cis-5-Amino-1-cyclopropyl-7-(35-dimethyl-1-piperazinyl)-68-difluoro-14-dihydro-4-oxo-3-quinolinecarboxylic acid 2M+ACN+H Unique InChIKey=DZZWHBIBMUVIIW-DTORHVGOSA-N 826.3652 66.7 4 826.5622_46.2 0 0 0 0 0 0 3716309.6 3886579.2 0 0 0 0 0 0 1542528.3 0 2739248.5 0 0 0 2848152.1 0 2842078.5 0 2515954.4 0 0 0 0 0 0 3242222.8 1987896.1 1693573.5 0 5375462.9 0 0 0 0 1642943 0 2141818.7 2796577.6 0 0 0 1928960.6 0 0 0 0 0 0 0 1892117.3 0 0 0 0 3396514.2 0 0 0 9450837.6 0 0 1673175.6 1736892.1 2953613.8 0 0 0 0 0 0 2166859.3 0 1740819.6 2388261.4 0 0 0 1898218.8 0 2763110.1 0 0 2364184.1 2584204.5 2345370.3 0 1872528.6 2459976 0 2216213.3 0 0 0 0 0 0 0 0 0 0 0 1099559.4 2412293.4 0 0 0 6592670.7 0 0 1120419.4 0 0 0 0 0 0 488635.2 0 0 0 0 2362001.6 0 2886762.4 0 0 0 0 0 0 1585092.8 0 2313026.7 0 0 0 0 2178938.6 0 0 0 0 0 0 0 0 0 0 3149722.8 0 951185.7 0 0 3413036.2 0 0 0 0 0 0 1940112.6 0 0 0 959182.3 2421343.2 0 0 0 0 0 0 0 4070490.2 0 0 0 0 0 0 0 6531605.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1025507.9 910759.4 0 0 0 0 1700397.5 0 3399080.6 0 4664504.8 0 0 1840910.5 1940011.4 6636161 0 0 2156139.3 0 0 0 804409.2 0 0 3442950.8 0 0 0 0 3370387.9 1321809.9 0 0 0 4539751.3 0 1608153.3 0 0 0 0 0 0 0 826.5622_46.2 C20096 Pseudoargiopinin I M+2ACN+H Unique NA 826.5622 46.2 4 826.595_35 0 28213071.6 16988730.5 18415752.7 0 0 0 0 0 0 44721499.9 0 0 0 0 0 0 0 69815092.8 0 0 0 0 48343835.2 0 18382340.6 18835774.4 28659061.7 0 74357304.4 0 0 36419889 0 0 36143959.6 31665676 0 0 0 0 0 0 0 0 0 0 0 18294271.7 22786168.7 26868217.9 28700829.8 25502394.4 26605120.3 0 0 0 0 0 0 0 40820212 0 0 0 0 0 0 0 0 42017099.2 0 0 0 24232492.4 38660124.7 0 0 0 0 34924912.1 0 0 0 0 0 0 0 0 0 0 57374938.5 0 0 0 0 0 14446018.2 20940236.3 19478031.9 19781532.5 26678067.9 19916279.6 0 0 0 0 0 0 0 0 0 0 0 50472070.1 0 49661274.6 39169367.4 0 0 0 62250242.9 0 27646909.7 0 0 0 0 45396951.3 0 0 25130962.5 0 0 0 36058240.4 0 0 0 0 0 0 0 0 0 0 22582263.4 18819796.6 27043746.4 28875720.8 38076997.2 17319019 0 53232300.4 0 0 0 0 0 0 0 0 57620957.9 0 58839850.9 0 0 0 45931532.3 0 0 0 0 22138247.2 18093823 53388057 60442173.5 0 0 0 6787387.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44182544.9 24539741.1 21157386.4 22030424.2 21969756.3 22470402.9 0 0 0 0 0 0 0 42023098.8 0 0 0 0 0 0 0 0 0 0 0 0 30594334.7 22815167.1 0 0 78153499.3 0 0 0 0 0 0 0 0 0 0 0 71941096.5 0 0 0 0 23388530.8 23376106.3 25939723.8 0 826.595_35 - - - - - 826.595 35 4 826.6659_41.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3525276.4 1931552.9 0 0 8815408.8 3209101.1 2410862.9 0 0 7465822.8 0 0 0 3781859 0 0 0 0 0 0 0 0 0 0 0 0 1788849.4 0 2303823.7 0 0 2313290.6 2383220 0 0 0 0 0 0 0 1558417.3 1491523.9 0 2983449.9 0 0 0 2360253.4 0 0 5422109.2 0 2627107.7 1543554.4 0 0 0 0 3112678.7 0 0 9215566.5 0 0 1536999.9 0 7239745.5 2031787.9 1324261.5 0 0 0 1726265.5 0 4330077.3 0 0 3008671.3 2396088.6 0 0 2058915.3 0 0 0 0 0 0 0 2925966.7 0 1476077.4 0 0 0 0 0 4417141.6 0 0 0 0 0 0 0 0 0 0 0 1351147.4 0 0 2004206.7 0 0 5581906.9 0 0 0 3140209.2 0 0 0 597759 2691451.9 0 7075608.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5725854 0 1640156.7 0 3270350.1 0 1237946.2 6352179.7 0 0 0 0 0 0 0 0 0 0 0 2921956.4 0 0 0 0 0 0 0 0 0 0 0 2142639.7 0 0 0 0 0 0 0 1097947.8 0 0 0 0 0 0 0 3069165.5 3157186.2 0 6364051.8 0 0 0 0 0 0 0 0 0 934741.9 2510192.8 0 0 0 2472125.8 0 0 0 0 2760735.4 0 2646818.6 0 0 0 5704411.7 0 3498003.4 0 0 0 0 0 826.6659_41.5 - - - - - 826.6659 41.5 4 826.8881_65.5 3293558.9 0 4968388.7 5522228.5 4670342.7 0 5297716.8 6642885.8 3900593.2 4136089.7 5125397 5521122.3 5107060.2 5588626.4 7848702.1 5395461.4 4993837 4858019.4 4173674.1 2853736.6 0 6605914.1 6324484.1 3093301.5 0 0 0 3437347.3 3919948.4 4366772.6 4530475.8 4028375.8 0 3066414 2889634.8 4833581.6 4335025.3 3385619.6 6801645.1 4172654.9 3479215.4 2141416.3 3780356.6 4012298.9 3175091.8 5606611.3 0 2648713.5 0 5788589.1 0 0 5151934.1 6728083.5 4149892.1 4989408 5651326.8 4423650.7 4646035.9 4718777.7 4675436.1 4617180.6 3864246.2 4808906.4 7757396.9 5869317.8 1817295 6933983 5358689.1 5537202.7 5332685.2 3195500.2 0 3414163.7 0 0 5146886.4 5319670.3 5460142.5 5918752 3704346.9 2754081.2 2594687.6 3476709.9 4223535.1 4815549.8 3256896.5 3679199.5 4617429.4 4599834.1 5141229.2 0 2931835.6 4054624 3996865.5 2400085.5 2523182.2 4146091.8 5047840.5 0 0 5595315.4 5599537.9 5214088.4 0 6705787.3 5359034.3 0 3699623.8 5659985.7 4380468.5 5066280.8 4925212.9 4588948.4 1874847.6 3482430 2603617.2 4032316.7 3037196.7 3697973.2 2867278.4 6193846.8 2888094.9 2951393.4 3855589.3 2498158.8 3326699 3905730.1 3202880.2 5116150.3 4770717.8 3476118.6 0 4542989.2 4358642.4 3189321.2 3272129.6 0 2935217.5 3010485.2 5617689.2 4658425.9 6497275.8 6102485.9 4964712.8 4463010.6 5543317.8 5773947.8 0 0 3516109.7 0 4007904 3763881 3386085.9 3542747.2 3010462.6 4096287.9 5110794.6 5262525.1 2995597.6 3419907.7 4326330.6 3775100.1 2773117.1 3002154.3 4519499.4 5749513.2 7394423.1 3153519.6 4374257.5 3923371.4 3362802.9 3675817.2 5196192.3 5920018.8 4462643.4 7187224.5 4576240.6 3926669.8 6451059.9 3219520.5 5244547.8 3168537.4 6761719.7 5490608.9 3497868.6 4395339.7 4285939.7 5232051.6 5206401.8 8135800.4 0 0 3808930.9 4054677.9 5080323.7 0 0 0 0 5538364.1 5794074.4 3986604.8 4531527.9 4404565.4 6813167.6 4025202.1 6168858.5 0 6774593.1 6268797.6 4407163 5941341.2 1677059.3 6947941.5 4322474.5 3109381.1 3975776.6 3554462.4 4427509.8 3610209.9 4966806.1 6957411.4 4863893.1 4162571 5221929.5 4586983.4 3289081.5 2398534.1 3044548.7 0 4082718.8 4553288.5 0 0 3847444.2 4018468.6 3611657.3 3722309.4 5667923.1 3217101.1 4785005.8 2622955.6 6072583 0 4721906.9 826.8881_65.5 - - - - - 826.8881 65.5 4 827.9076_66.4 0 0 0 0 0 3674444.6 0 0 7657066.3 0 0 0 0 19699548.6 0 0 2130766.9 0 6425074.4 2401416.8 0 0 0 0 0 0 4118530.2 0 0 0 0 8021682.4 0 2083557.8 0 0 0 0 3152412.9 4003083.3 0 0 736002.1 2448779.8 1392696.8 5694183.3 0 0 0 0 0 2385704.9 0 0 1330765.6 0 0 0 0 0 0 3736011.8 0 3093612.3 0 9654314.9 0 0 1326572.8 6594891.2 3940971.4 0 1751850.3 0 0 0 0 3020194.4 0 0 3576096.9 0 3817390.5 0 0 9547949.1 0 4621844.8 0 0 0 0 0 0 0 0 1229751 1464785.9 0 0 0 0 0 0 0 0 0 0 0 3806809.6 0 0 4244586.3 2094386.8 3403852.3 0 0 0 0 0 0 0 8279467.4 0 8803899.6 0 0 15300629.9 1981929.2 1070811.9 0 942858.9 6208499.4 0 0 1273367.4 0 0 0 0 16146039.1 4118355.9 0 0 0 7714277.8 0 0 0 0 0 0 0 1300534.5 10322639.7 0 0 0 0 0 0 0 0 0 13746652.5 216543 0 0 0 0 0 1926286.6 2268109.6 0 0 0 0 0 2388480.6 1713157.3 0 0 0 0 0 0 0 0 4065422.8 1154022.2 4455408.1 0 0 0 0 5701763.4 3941165.8 0 0 0 3763421.3 0 0 0 3875183 0 0 0 0 0 0 0 1295761.6 0 2605511.8 4344845.4 1473929.5 3546985 0 4349008 11673781 0 0 0 0 0 2708842.8 2387508.4 0 0 1255835.1 19397136.8 7050320.6 0 0 1562158.2 2402798.5 0 0 0 0 0 4987951.9 0 0 0 0 827.9076_66.4 - - - - - 827.9076 66.4 4 828.5497_61 3266343.1 21403545.9 459072 1114764 0 2708505.3 0 1620902.3 0 37188 79675487.9 0 1048471.5 1963032.7 0 2192070.9 3185637.6 0 3487769.3 1774878.6 3323630 2046750 0 12814386.4 0 404817.4 150389.6 17644050.7 1375737.5 32615417.1 0 11849444.3 16238994.8 4793183.7 23017718.6 27061638.7 3115439.6 0 460575.2 7647483.9 0 2089582.6 3476512.1 3769239.4 627436.1 2064131.2 0 248966.5 337146.3 0 13837820.6 0 0 0 403979.7 5628351.7 0 0 13525765.1 0 4334625.2 5713928.1 3632053.6 550400.4 3746635.2 21806789.3 9642178.9 2842474.3 8872658.1 2406244.7 3364403.6 1363229 0 1374530.2 17067871.9 0 624250.5 0 213920.8 11083945.3 18602112.2 1717840.7 41967816.1 0 2143969.1 6912231.4 466196.9 908682.4 6826521.7 286551.3 21866208.3 20389311.2 0 13407505.8 6366039.7 0 578861.3 744695.6 0 15764978.3 2621540.4 13496255.2 3118372.3 0 3235415.8 2621973.5 3797776.6 2689631.7 4367583.4 4455613.6 4644682 2669631.4 2841945.1 3739109.2 9368608 3132848.6 4168584.8 13275346.1 2782950.4 2979584 3604634.2 8086455.8 4048979.4 7198533.3 6217414.4 3686556 18417008.3 2814389.8 13124565 2707987.4 0 6716198.3 5228566.1 2700096.2 3833549.3 7443090.7 2725455.6 102325251.8 2676103.2 2924274.9 3375685.7 3512589.7 3012975.5 3446779.4 4288714.6 7187863.4 3985459.7 4532244.3 0 0 759442.4 3212650.2 7705564.5 12750970.6 16822145.9 1069556.4 0 0 21140799.7 13384430.7 2016084.8 0 16488738.7 0 37089168.8 17663268.2 1398255 1803395.2 6911023.6 1312395.7 699582.8 0 0 0 24566722.5 24437615.6 14363835.8 0 3948938.4 7767266.2 0 0 0 0 0 0 896019.7 0 1554548.3 2879914.3 0 0 1540503.7 1075163.5 146111.4 4709320.4 41169088.5 9343635.2 14736690.9 0 7463904 8873350.2 2508112.5 6633077.5 1534713.1 580731.3 5321561.6 2763383 0 3337457.5 215401.8 1290749.9 12015071.9 0 957779 6741768.5 412765.2 680976.3 4221964.2 1000422 2310131.9 2679916 684820.1 10191180.1 0 243586.7 29851455.5 934208.9 632801.9 1082958.7 0 1368247.5 23194638.6 642586.8 86307559.5 1202240 2269167.5 2535545.7 11221409 4697115.3 2271734.3 1275558.8 1875260.7 0 14939382.7 8969820.7 1119502.6 828.5497_61 - - - - - 828.5497 61 4 828.6101_35.7 0 18498447.2 9657239.1 9584391.9 0 0 0 0 0 0 38683916.3 0 0 0 0 0 0 0 14024273.8 0 0 0 0 17947153.7 0 8874913.9 8597970 18768501.6 0 31016118.5 0 0 18577370.5 1869841.4 0 25750444.2 15549606.2 0 0 0 0 0 0 0 0 0 0 0 9234161.8 9217742.7 12266706.5 21506649.1 12329711.9 11572352.1 0 0 0 0 0 0 0 20008688.9 0 0 0 0 0 0 0 0 25157596.3 0 0 2237265.4 22599033.3 10200289.2 0 0 0 0 15635287.2 0 0 0 0 0 0 0 0 0 0 13329290.1 0 0 0 0 0 8112718.2 9324011.9 18738430.1 12314941.8 22930595.4 9534949.7 0 0 0 0 0 0 0 0 0 0 0 22598768.4 0 14818138.2 21898705.7 0 0 0 28907981.6 0 8820141.5 0 0 0 0 19857180.4 0 0 5202293.7 0 0 0 11348072.1 0 0 0 0 0 0 0 0 0 0 12413897.9 11266259.8 28036347.1 19465297.5 14583871.5 7079492.4 0 19327150 0 0 0 0 0 0 0 0 32490783 0 21819560.9 0 0 0 17534932.6 0 0 0 0 12953955.1 8191202.6 18196380.8 26073205.5 0 0 0 2597475.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9683381.5 20774942.2 13883088.7 12650582 12052093.3 0 0 0 0 0 0 0 24063873.9 0 0 0 0 0 4768052.6 0 0 4795074.8 0 0 0 12920900.9 13924994.7 0 0 33126407.2 0 0 0 0 0 4011075.1 0 0 4244522 0 0 35190117.3 0 0 0 0 11501676.2 11558319.1 12663664.9 0 828.6101_35.7 - - - - - 828.6101 35.7 4 828.8074_66.1 4345896.6 5330339.5 7346803.5 6534164.8 6634962.4 7480528.9 7247436.2 6447900.8 8323187.3 7481604.5 8344079.1 7806806.5 7993437.7 8180799.3 8881849.9 7564606.5 7240753.5 7969177.4 8836942.3 7584190.4 7926342.7 7866624.7 7514582.4 8558818.7 8121414.2 7525251.3 7520813.6 7894953.7 7259683.1 7545167.3 7417782.8 6258393.9 8972715.4 8229909.4 8320875.9 8665950.1 7969510.7 8040974.8 7092454.5 7940644.3 8522742 6765178.8 7273004.3 6504230.1 6960593.6 7947460.4 7041046.9 6647500.9 7049037 7293584.3 4905226.5 4987258.9 6140840.7 6639013.9 8336833.7 7684142.5 7672502.1 8027894.5 7996296.3 6488019.3 7720471.7 7872563.7 8299382.6 7960152.7 7537416.2 8928122.5 6870861.3 7859972.8 8446108.9 8590583 7843942.1 7541881.6 7435392.9 7937802.6 6111336.6 6050428.9 8100087.8 7400200.8 6540105.9 8022277 6764561.1 7790493.8 8929340.4 7938231 8107028.6 6487857.5 8900477.2 8776943.4 7578796.7 8370713.6 7788307.4 6900327.3 7209111.8 8067702.2 8265020 7023120.9 7675820.6 6427694.7 6585669.8 4675537.2 4713837.8 6400523.1 6598208.6 8479905.5 7393881.6 7921940.1 8421657.4 7235532.3 7706123.4 8398330.5 7925272.9 7957461 8381646 7870354.5 7718825.5 7982017.2 9030238.6 8097306.7 8662992.4 8274509.6 7397031.2 8977632.6 8199880 7062023.6 8552664.4 7970539.1 5813102.7 7652761.5 7606532.3 7634272.7 7666447.9 8227735.8 7703359.3 8227096.2 7874719.6 8623775.8 7904226.4 4834622.1 7689578.2 7904441.2 7644088.6 7799750 6770956.3 7151137.3 7950941.5 7517088.3 6377297.5 6576460.6 5259083.3 5144099 7347790.3 6131867.1 7441860.8 8578992.1 7040780.4 8618297.2 7841400.8 7695563 7410074 8336837.2 7915786.7 7647556.5 8155386.2 8775513 8895419.6 9357515.2 8522108.8 8089033.8 8176922.1 7440065.5 7745346.3 8484766.1 8661856.1 6803810 6639337.3 8055011.6 7791408.5 7590482 7447081.9 7892506.7 8287487.3 8004490.9 7412473.5 6868416.1 6166516.7 6929216.7 7072598.1 7374778.6 7079801.2 7210925.6 7001938.8 6990935.8 6500129.6 6179130.7 7559553 7470661.7 7106603.8 4942399.3 4867994 4758411 6221204 6104039.3 8269282.6 7687634.1 8013546.2 8086015 7430244 7881433 7540513.5 8349928.5 8033150.9 8404235.1 7858762.6 7095382.2 8129652 7704282 7784964 7870314.7 8049128.7 7967065.5 7817073.8 7643909.5 6280186.9 6464651.2 7980903.7 7749877.7 7904736.1 8128844.1 7482493.7 7890904.5 7844349.9 7887784.9 8139942.3 8152015 3738063 8356957.7 7863776.7 7207822.1 8138509.7 8058580.2 8044811.2 6944741.5 8111388.2 6715834.2 6555799 5401081.3 7079709 828.8074_66.1 - - - - - 828.8074 66.1 4 829.5539_63.1 5841130 0 8116918.1 20856408.7 0 0 0 0 0 0 0 0 0 0 185103.4 182224.4 0 0 0 253098.2 1889116.6 2628697.5 0 0 0 21650288.1 0 0 0 0 409083 1785256.9 0 867517.8 13138438.1 0 15486001.7 0 0 1950976.4 0 0 727182.5 685656.3 0 0 536530.4 0 12009284.7 6512222.4 11771966.2 0 0 0 0 526199.6 0 0 14083391.4 239793.3 2554505.2 0 566744.3 0 31190.5 8977868.9 2151502.2 0 3873647.7 0 0 0 0 100879.2 0 0 0 0 0 558858.7 0 208828.4 10761360.9 349017.9 6165134.8 1377879.2 0 433400.9 0 0 1711890.6 890924.5 0 3068845.2 300107.8 0 22429.3 20047036.4 16154400.2 10370043.6 0 3654191.5 0 1520073.2 1216594.3 1247116.2 1490935.3 1248246.3 1523489.9 2027302.1 1267566.3 1303395.2 1427768.6 1615081.3 0 1302296.4 5627897.7 0 1647724.7 1283293.5 1295237.8 1322416.4 1561280.1 0 2844756.8 1556538.5 4819008.6 1296630.3 2763326.9 1365568.9 0 2709896.5 1673385.2 1359500.2 1171575.3 0 1439674.6 44615037.1 1287855.6 1366371.4 3715543 1494800.2 1333052.9 1451799.3 1919015.3 1583097.9 7917035.5 4536705.4 0 8752175.1 0 8201856.5 0 17289365.5 4898016.1 1382939.9 3197074 0 0 3862373.5 840981.4 0 0 0 4974220 10234859.4 0 840036.8 0 397009.1 0 11515.7 0 0 25209453.3 0 0 536463.4 899991.9 3041720.8 0 104947.1 51508 0 648551.6 0 93455 206742 490491.4 0 0 174344.9 992082.8 1225600.2 573778 1551770.6 0 0 14031590 0 13127456.1 10180898.6 588544.9 185024.4 861215.8 527645.1 872566.1 488397.9 0 0 5864.2 0 1493242.5 0 374907.5 2420255.9 0 1207879 1043648.8 440287.8 608924.4 295850.1 0 0 157647.7 0 0 220873.8 1361713.9 122195 680322.5 374292.8 3578304.7 985110 31031069.7 866205.8 0 760634.6 0 1541502.5 109899.6 3298118.3 564749.7 15697714.6 7730153.7 0 330766.2 829.5539_63.1 C10706;C11171;C11607;C17995 Lupulone;Sodium deoxycholate;N-Acetyl-leu-leu-leu-leu-leu-tyr-amide;NAc-L5Y-amide;Istamycin C 2M+H;2M+H;M+ACN+H;2M+Na Multiple InChIKey=WYJNATSMJAUNMZ-UHFFFAOYNA-N;NA;NA;NA 829.5539 63.1 4;4;4;4 829.6139_35.8 0 4931538.6 0 0 0 0 0 0 0 0 8673988.5 0 0 0 0 0 0 0 7668915.4 0 0 0 0 8967710.8 0 4039955.5 3316829.6 1625190.3 0 9750466.6 0 0 10564438.7 0 0 10938227.2 9736912.3 0 0 0 0 0 0 0 0 0 0 0 7056434.2 1372750.5 8499615.8 7805095.5 3601621.7 5677685.8 0 0 0 0 0 0 0 9461648.4 0 0 0 0 0 0 0 0 9611209.4 0 0 0 6377701.4 4887106.3 0 0 0 0 4988103 0 0 0 0 0 0 0 0 0 0 6371663.1 0 0 0 0 0 6572185.1 4560923.2 5434210.5 4598227.6 4869471.4 5649296.9 0 0 0 0 0 0 0 0 0 0 0 11395231.2 0 6252420.8 15962922.4 0 0 0 9255404.5 0 2899307.6 0 0 0 0 4173360.6 0 0 4093756 0 0 0 4289983.5 0 0 0 0 0 0 0 0 0 0 11961606.1 5860661.2 5967043.4 7354496.3 5125242.1 1722382 0 8546480.3 0 0 0 0 0 0 0 0 15233853.7 0 8916684.1 0 0 0 9463050.2 0 0 0 0 5031194.5 0 7927072.1 8617342.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7614209.7 6719123.5 4350148.3 4058036.1 4637482.9 6835093.9 0 0 0 0 0 0 0 8262913.3 0 0 0 0 0 0 0 0 0 0 0 0 4491681.3 4775815.8 0 0 11785962.6 0 0 0 0 0 0 0 0 0 0 0 15882763.4 0 0 0 0 0 6504499.6 4762182.2 0 829.6139_35.8 - - - - - 829.6139 35.8 4 829.7269_49.8 0 854535.2 2016542.2 1591377.4 0 0 398674.9 2619589.8 330616.9 0 3163790.5 0 0 0 5535632.5 0 1750227.6 0 0 0 0 0 2032393.2 2870087.9 0 1886010.2 1831224.4 702673.2 0 0 1557528.9 0 0 0 0 0 0 5143474.9 0 0 0 0 0 0 0 0 0 0 1837325.8 1784609.4 1171841.7 1520196.6 0 0 0 0 0 0 0 0 0 0 2331554.6 0 0 0 0 0 0 0 0 0 0 5428797.5 633258.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 711598.3 0 0 1513718.4 0 0 0 541033.2 1217714.9 1359431.6 1247376.9 1527591.5 1248841.7 1316826.9 0 0 0 0 0 1288108.5 0 0 0 0 0 0 0 0 0 1507731.1 0 0 0 0 1139634.5 0 0 0 0 0 0 2069212.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1622886 1523203.3 1254716.7 0 0 0 0 950067.6 0 975850.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1495617.7 1709992.6 0 0 0 0 0 875144.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7742984.6 0 0 1799829.4 1011713.8 617108.7 0 0 0 0 0 0 0 3524328.5 3395662 0 0 0 6755762.5 0 0 0 0 1803423.5 4058464.1 0 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13279914.1 48453848.7 26840611.8 23502701.6 17860621.3 19640879.1 29539974.3 70765137.4 25663637.1 25872847.8 15313910.2 38892049 24968390.9 33532599.3 22011137.1 22563060.8 19749770.9 14743230.2 15776277.7 34942786.2 28801829.7 26228134.8 15785320.6 27192142.4 25552006.9 18500557.2 24374107.9 18404828.6 26882022.4 35944897 31159324.2 25883614.6 22634755.8 19296128 31266936 24603240.2 27932574.5 32834287.9 39555417.2 29481960.6 23160675.4 21328262 21307815.5 21388586.7 29522705.2 25517493.6 32229933.4 30612451.1 33850245.6 37549226.6 18833045.8 10410181.2 17957576.3 21603537.2 41773147.6 17495040.4 22135096.6 36645140.9 17604123 16716358.4 38314359.7 28560002.9 28753254.4 31045293.5 22139264.8 21668493.7 17242415.7 21835681.4 22560836.7 25216552.6 18762116.9 31181018.4 14115159.5 32549156.9 44925335.6 21004505.9 64993535.6 35548979.4 26885256.3 26815766.3 15876553.5 41538678.4 28242927.1 23983481.2 23776442.3 18339589.9 20467047.3 20189303.5 27233282.7 833.5861_46.9 C14634 Methandriol dipropionate 2M+H Unique NA 833.5861 46.9 4 833.5951_34.1 0 0 0 5824132.2 12912960 10599403.1 11787275.1 2536438 1677308.9 19304117.9 0 15199871.1 3216658.2 12717453.8 2401740.4 8023071.2 7043586.8 0 0 8813431 3323472.4 11752075 11604984.7 0 6519781.7 4916278.1 6916058.2 0 0 0 7076072.8 8825034.3 16792203.1 0 23702876.7 0 0 0 17012393 5909273.5 3263676.3 10200226.3 4322570.9 5936978.1 11924266.7 10953393 4791911.1 14688377.5 8201348 0 3015970.8 0 0 0 0 0 6529071.2 0 0 0 0 0 25880042.5 8979967.7 15588704.3 7198129.7 17865851.5 4110173.5 0 0 0 6448875.6 9889210.1 0 0 0 0 0 0 4098219.7 8852786.1 7871606.2 12527160.7 5351554.6 6431145.2 20586689.5 0 0 2889113.1 8495233.1 0 0 5791454.9 0 0 7748963.1 9702157.3 6269893.1 0 0 0 0 0 0 0 0 3922944.6 0 0 0 9730090.8 0 9316158.3 0 9411596.2 6247322.6 9851399.5 0 0 7015816.8 6000674.2 0 0 5571676.9 8325736.8 0 32400549.3 0 0 8611835 0 0 0 12528299 0 0 10360795.5 1732895.7 4515637.2 8499802.7 6386062.9 8564839.2 7984175.2 4298796.9 9790170.2 0 0 8495189.9 0 0 0 0 0 0 16434790.7 0 0 0 0 4946159.2 0 6516943.5 0 0 0 20373147.5 6882851.3 6335231.3 0 0 14433936.8 0 0 0 0 0 5833150.8 11438936.2 0 7519869.8 0 4381253.3 0 3456822.1 22870667.3 0 12786940.4 0 0 7639889.7 3238215.3 3601113.9 8801054.1 14394985.6 15610903.6 4594326.2 0 9138215.3 5180954.1 3549215.4 0 0 0 3655545.8 0 0 10286077.3 9098136.8 0 0 5313247.8 6805806.1 18884304.3 14283009.8 0 7224561 5886440 0 0 3947971.1 0 0 0 7428308.2 0 0 0 6232144.3 3860699.9 0 0 10198026.6 5353159.7 0 22993540.2 13230963.6 0 12436261.8 20529515.1 4844950.4 3008933.1 6685829.7 9829447.8 7126504.8 0 0 0 833.5951_34.1 C14634;C20526;C20527 Methandriol dipropionate;1011-Epoxy-3-geranylgeranylindole;Emindole SB 2M+H;2M+Na;2M+Na Multiple NA;NA;NA 833.5951 34.1 4;4;4 833.8246_65.5 4853429.2 5372057.5 4199118.6 10937269 3977266.8 5144510.8 4612220.4 5429138.4 6489730.2 6558940.8 5533848.4 6049559.2 5104088.2 5317706.3 5921102 5055602.7 4978916.3 5159714.5 6620337 5196669 6319317 5071212 3950336.7 6339974.8 5151550.4 7753405.5 7869435.3 8231223.8 5792904.3 5591886 5646022.6 4131210.5 7003087.7 5869463.2 6101279.1 6667081.1 6308965.9 5515037.6 4716677 5535759.5 7714841.5 6042214.3 6168781.2 4392645.3 5121587.2 5098369.8 4891745.8 4810149.9 4549870.9 4556304.6 2318542.5 4593902.9 10117211.8 9193281 5592402.2 5517416.1 5528819.8 5390221.5 4797461.7 4691759 4850386.1 5070981 5303285.9 5153620.1 4696004.9 7666041.7 4483230.1 4948387.4 6144796.1 5638710.7 5283837.3 5289734.3 5085417.2 5942754.4 5801557.1 5718630.7 9878979.4 5198041.2 5033720.9 5595298.3 4652829.1 6930468.7 5660425.3 4723272.7 9425120.8 4392075.4 7118534.1 4856813.7 4636001.9 4812453.6 4680887.5 4776164.3 4949398.5 6272066.3 5762586.9 4288977.1 5096168.4 4214664.8 4277905.6 6533420.9 5204431.3 4607141.8 7465486.8 7919596.1 4866715.2 7063651.8 8546822.1 5465906.2 5116761.6 5276083 8741772.1 4825123.2 8124185.9 4247317.4 4665170.8 5065056.7 5919805.6 4798514.1 4810727.8 5454878.9 7701914.2 6195880 4896899.9 6782991.1 6053965.8 5178055.9 3921535.4 5360976 5175391.6 5390213.1 4765051.6 6251239.7 4975338.1 5711576.4 5160415.1 5089462.3 5673154 1620298.2 5122620 4677488.5 4938160.3 6016691.4 4362987 4634348.3 5729722.1 5217956.6 4528545.8 8407448.8 4915815.4 3488428 4317547.1 4282636.8 5902679.2 5686516.8 4614203.1 8186821.6 6538693.4 4656234.6 4404471.3 5092481.2 10316239.1 6239151.8 5152178.8 5711512.2 5809631.6 8763885.6 5397992.3 5585857.1 5787538.1 4406610.3 5354138.3 5539635.6 5483774.2 4766470.2 6539831.5 5177221.7 7500673.6 5244255.2 5676125.4 7812575.3 10808378.1 6084290.6 5466138.2 4787642.2 4846312.9 5359442.4 5233077.2 5425035.6 4947496.2 5495339.7 5210821.5 4904676.5 5175757.4 5060312.8 5354104.4 5267575.5 4978704.8 5955241.7 3705981.5 6519543.5 8117912.7 10932902.8 5467277.2 4721658.7 5157913.9 5479698.2 4448081.6 5014457.8 6992444.3 7635319 5426890.5 8518508.7 5188861.4 5014391.3 4861967 4591665.9 5100779.2 5266742 5167299.5 5406175.7 4864370.5 4861961.1 5281033.6 7980765.2 6869432.5 4821373.7 6406265.3 6203126.4 4440666.4 4981748.2 8522981.8 4916503 5212669.2 5093931.8 2427710.5 5112178.8 4869029.1 6262459.5 5545931.5 4776808 4842092.7 4687424.4 7010945 5849948.4 6878074.4 4780813.7 6831048.1 833.8246_65.5 - - - - - 833.8246 65.5 4 834.3263_65.4 3627625.5 2298298.5 0 4205309.8 6453463.6 5291881.4 3236129.5 8134262.4 4313295.9 3730089.2 7344731.1 5581797.6 3477290.3 7674191.9 3044430.2 4049010.3 5538233.8 6878577.2 4003364.9 3358803 6550876.6 2675038.4 3713140.4 3508203.7 0 4430555.5 6356928.7 6116538.7 3806317 3354767.5 3819473.8 9602626.6 3372347.8 2841953.5 2094394.3 9634617.2 5771881.5 3425187.7 3015266.6 3669010.4 5677421.6 5705489.7 4289327.2 3568840.7 3984837.5 2477862.8 3742297.4 3782733.7 3539830.4 4592285.1 2962325.9 3676204 3990612.4 4339668.5 3809472 4261517.7 4647963.1 4849117.7 4790333.1 2240612.6 5724096.5 4500885.7 2995103.5 3155854.9 7600121.8 4918741.4 2345623.6 3987001.2 4043831.8 5614933.7 12592455.3 3410604.7 3115304.7 5888739.2 5276075.6 0 4449069.3 6018695 3277307 8327838.2 4756035.3 4323799.6 5962769.8 3489596.2 7538561.7 3307055.3 3926859.3 3821578.3 2811180.4 5158867 5095478.4 3047195.9 4202889.5 4504836.7 2442239.8 3171944.1 3777181.1 4653350.8 4333427.9 2390410 3116361.8 0 3762590.5 4846224.9 5042823 8275419.4 3976623.2 5881772.9 5293786.6 5438218 3878399 4038884.5 0 0 7533287.4 4939128.1 8160193.8 2692057.5 3476394.2 4957897.4 1020836.5 2686508 4403091.7 3398617.6 5460756.2 4103516.4 8424010.9 3317699.3 4151463.1 4051356.3 3283186.4 3564191.4 0 2844695.4 4553704.5 5211071.4 2260497.8 359521.8 4415254.3 3965943.3 3576926 7438100.5 3571708.2 4266758.9 3437750.6 5406939.9 5835193.1 4859273.1 3427466.8 4029513 3212555.7 3814236.8 3331316.9 3221305.2 2181209.7 3090620.4 0 5018527.4 6237240.6 1459022.3 3019702.2 0 3012745 7307923.5 3825621.8 2300924.9 2357731.3 3605163.5 8675466.7 0 0 3200909.7 8856073.3 4663195.8 3555530 6426073.9 3907067.9 5462109.1 4290598.8 3895168.2 5166974.8 3965501 3640740.1 0 4822143.2 3047267.1 6067143.5 6601215.1 4269966.9 6566157 4610879.3 4351136.5 3752045.4 0 3772484.2 4997709.9 4252260.9 4763395.7 9933543.3 3625661.2 4101462.2 3316938.7 4509665 3651916.2 3938906 4788019.3 4188760.7 5035954.4 4537611.4 3867227.3 4127615.2 2923807.8 0 4624307.3 3730864.6 4481636.6 4348242.6 3383753.5 4333065.4 4501012.8 3740492.9 3663677.2 4349804.6 3314441.2 7956239.3 0 8622220.4 0 5094082 6840343 12968554.9 4024806.8 4070813.7 3245441.2 4410746.2 2859644.6 2791388.9 4726598.8 3865125.4 5212850.2 3585199 3367079.4 4121856.3 3067766 4169824.5 9286574.7 4529097.1 834.3263_65.4 C18638 Aclacinomycin A M+Na Unique NA 834.3263 65.4 4 834.4095_55.9 1465451.9 0 0 2792827.2 0 1615910.8 1097235.1 1680540.5 8850310.5 0 344182.4 1281760.1 1387701.8 0 1335797.6 1694741.1 907510.4 0 1850550.5 0 0 1673690.2 1296786.3 1435259.8 0 3029619.9 2076162.3 1860374.1 1686677 1926218.1 2628124.4 0 0 1387061.5 0 0 1538372.4 574676.6 0 0 716714.3 1256561.2 1961877.8 0 511926.9 665282.3 992703.8 1494379.1 0 0 0 0 3456772.3 2107338.4 2134027.1 2713096.7 461533.3 2419004.7 42743.3 432421.3 1228392.8 579854.1 731337.7 1721340.1 182410.3 2102384.9 2412302.1 65864.5 1391997.7 2391754.4 0 9966.6 821084.1 2241614.5 2535135.2 2444231.9 1118105.6 1546989.4 2543160.2 2383858.8 1060218 2075454.2 3419300.6 1463448.8 1514206.4 1137012.9 0 1707586.8 817309 1499172 1340137.8 0 0 0 661048.3 1737646.8 1679848 2215137.1 7969487.2 0 0 0 1455364.3 1764670.4 1684964.8 0 2082978.7 2244040.2 1644861.5 1956410.1 982946 1630323.5 0 0 0 391033.4 0 488788.1 1526070.4 1285011.4 1291725.3 1513991.3 1480893.8 2118361.7 1738579.7 1562753.9 2891319.2 1175365.4 1310280.5 1655297.7 762340.1 1221772.1 0 1630532.5 9858013 1844736.6 976348.9 0 0 0 1057761.5 0 1314605.4 476136.3 451846.5 2174526.6 2611144.6 2472894.5 1875599.6 0 0 0 1560062.5 1337596.2 2616975.5 0 0 0 0 0 0 0 0 0 1408099 0 0 0 0 9638555.4 0 1620243.1 1309406.4 0 0 0 1411005.2 1504403.6 1599976.6 0 1687043.4 1181727.4 0 0 0 1490033.8 1656936.6 1427540 1756618.3 1236881.9 1455781.3 1439714.1 2019101 0 1474741 1436473.6 1957647 1866220.9 0 0 0 1708745.1 1619433.6 622438.2 1525991.3 1923297.3 1385914.9 1132739.6 1265639.9 1119661.7 1848775 1771329.9 0 1943154.5 1709406.2 355372.8 1515999.2 1529849.1 1528622 1131250.3 0 1165622 1733688.5 1914576.1 0 0 0 0 1633539.7 9510686.4 0 1668164.7 863610.8 1171191.7 0 0 0 905903.9 1864426.8 0 2194065.3 1401133.8 1362037.8 1884266.1 1904744.2 0 1162480.7 834.4095_55.9 - - - - - 834.4095 55.9 4 834.4255_32.5 0 3138037 0 4023947.8 0 0 0 0 0 128177.2 1114612 700526.2 0 0 1134490.2 0 0 0 0 0 0 1410028.8 0 3664902 0 3850877.4 2335115.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 926636.9 0 0 3407994.2 3765102.2 4161865.9 5211548.9 0 0 0 0 0 0 1147451.5 0 0 2556695.3 0 0 2626108.7 0 0 1531556.7 0 3648594.4 0 1066738.7 0 0 0 0 1417087.8 0 0 0 0 0 0 0 0 0 0 0 0 137980.4 2457730.7 0 1535934 0 0 0 0 0 0 4376994.2 4849725.8 0 0 0 3008050.8 0 0 0 0 0 660788.8 0 0 0 0 970056.1 0 1217480.9 2017122 0 0 0 0 0 0 0 0 1325832.6 0 0 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14525090.4 18940208.9 24668709 48698020 32145604.2 13136935.2 40312768.8 26851902.6 15620421.9 43177815.7 30584455.2 20806388.5 12132619.6 29314316.2 45795890.6 18190949 19862026.7 21309694.9 25694708.3 19128664.6 37703565.1 33625099.8 61432677.4 26063775 21955675.4 24989307.2 24736565 16391847.8 51867336.7 19186085.4 25350794.1 42210424.3 38534118.2 38739943.1 28427646.8 37380486 17781103.4 13786369.4 43557597.9 39051263.4 11518295.3 26705036.5 15127116.4 0 9730615.5 36849241.2 31191544.4 25059305.7 24102394.5 17144000.8 31052070.1 42335600.4 36328397.4 16403422.4 45437972 39142803.6 16693819.1 13034873.3 23398974.4 17990062 10413226.7 12331861 31681152.8 19177037.4 31586161.1 23475840.9 44539157.1 17171693.2 41954593.4 26258718.5 22630001.1 22914997 838.6307_37 - - - - - 838.6307 37 4 838.6431_44 0 7990442.4 5444621.2 0 0 0 0 0 0 0 0 32816233.2 30221252.2 0 2407323.2 22181936.9 0 0 38386225 0 0 21797917.6 0 0 0 0 0 1912209.2 0 4317886.4 0 0 0 30624096 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7672795.6 2098777.8 0 0 4191427.3 4395123.9 18343685.7 0 0 0 19750849.8 0 0 0 0 23945517.3 0 0 0 0 0 3063040.2 0 0 0 16319911.2 0 4086373.6 0 0 0 0 0 0 0 0 0 0 24650316.4 0 0 0 0 0 21712057.3 0 0 0 0 0 8617360.6 0 0 5818325.7 0 0 0 0 0 0 0 21646706.9 0 0 0 0 0 0 0 0 0 22767230.7 0 0 0 4574603.9 0 0 0 0 0 0 0 5149605.1 0 0 0 0 0 0 0 0 0 0 0 0 34076040.9 0 0 0 0 0 6976055.5 6672671.2 0 0 0 26329699.5 9597423.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19985470 19758091.3 8401009.1 10766785.1 0 0 0 0 2638658 0 0 0 0 0 0 0 0 0 52902504.9 2873775.6 0 0 0 0 0 0 2947076.1 7277931.9 0 28457369.2 2762724.6 0 0 0 0 0 0 0 0 6961257.6 0 44036634.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25871163.2 0 34637144.8 32598916.9 19908524.6 0 0 14810265.1 12979988.7 0 0 338379.9 0 0 0 5015683.2 3583290.1 5414560.7 0 838.6431_44 - - - - - 838.6431 44 4 838.8388_65.7 73189020.2 72003178.2 82399778.8 78329875.1 70757056.7 68605986.7 71725614.2 85593196.2 81160745.8 83023263.9 84718950.7 89596466.9 81901362.5 83191837.5 84624466.6 75609695.4 70509583.2 75630381.7 91660033.4 81285859.5 92703909.3 79907722.4 65142053.2 78185421.4 74515699.3 83285608.5 82303627.2 78813000 84910133.9 67250220.6 84376857 64446769.8 87786531 83963084.2 84550969 87087808.3 84868087.5 83535489.8 84673100.7 87543319.2 89313593.1 80085909.2 82441115.3 76128919.1 95203488.7 86473424.8 88645731.5 77417495.7 83143931.5 86903531.3 77988133 76685038.6 88483678.6 90765731.1 93997083.6 74630922.3 86221679.7 92065242.8 69911244.8 76209878.7 75343497.7 69176945.6 78731188.7 83128734.5 73898064.5 87694324.6 65382135.9 82115586.8 85609887.2 90354510.6 77669744.5 84166145.2 80027855.9 89229008.4 83468126.8 82797779.2 85509087.3 86827096.5 82448693.9 89171166.7 80856314.3 84645896.1 87319333.5 83342253.1 76072220.8 74618769.9 85622379.5 81748114.4 80341725.5 76967509.5 71345274.4 75391238.2 80132301.3 66679853.6 80043077 79814305.8 87622195.6 80774831.4 78393971 76170235.3 74829858.6 78486281.7 75710402.4 83224242.1 80515130.9 82253410.1 85994268.9 86996092.6 72154512.9 78909966.2 78734957.4 82509293.5 87349107.7 76561532.6 76065790.8 82520284.3 83297711.1 81069226.2 82916682.7 79477274.3 72295235.4 87333717.1 76811422.1 80034176.5 89066316.9 82463434.3 62273465.6 83894745.9 83974657.9 83117686.4 81711661.3 87151591.1 82982495.9 89965733.7 85498954.4 84927229.6 87290262.9 43478367.7 84114919.8 82168708.4 82940253.9 89392041.5 80543035.7 80937569.2 85506211.5 83443210.2 82092092.4 78293326.2 83033342 68088791.2 72222752.7 73023094.8 73396380.7 89483134.2 68235167.3 79406703.6 76162124.5 79920832.6 76324107.7 77498121 78165096 78908658.5 76210738.4 84827011.9 77794458.7 90242267.7 82010613.3 88586798.7 86083892.2 76348686.8 84581941 87298456.4 86375646.5 79520079 78110258.7 79452542.3 85350644.2 89797379.1 92462509.3 85400665.9 88598753 93498425.8 85870097.7 79920375.2 82525102 86015072.1 87335660.3 90319655 89182497 84439376.4 88579919.8 85673887.1 88458584 81869979.3 84732854.6 86898457.5 80604148.9 54078666.4 77816330.8 78556413.5 83242230.4 77996509.1 87000615.1 73691173.1 89084110 89863833.3 76609846 86333200.7 89836671.8 89910060.8 87094605.2 80350783.4 80723474.4 84804720.9 85970044.4 81379135.6 90042706.8 86261211 85805505.6 88090675 86652788.1 80684299.7 78344300.7 80013677.5 82693006.4 81723482.8 79080825.7 80098851.1 81949951 85080830.7 81640177.5 82728250.6 87176658.6 83159079.2 41819147.4 86242702.8 84040952.1 83357646.5 86979197.2 78813984.5 82373917.3 74666969.2 85015725.5 78754802.8 76300027.8 74203056.2 77723059.3 838.8388_65.7 - - - - - 838.8388 65.7 4 839.3394_65.7 29185697.7 25505550 29126423.5 19485113.3 16672130.5 11666645 17862225.8 14300194.3 14441880.7 14827852 19511084.8 15201327.6 13858780.7 13402423.3 14744489.3 12721904.9 13274394.5 13862972.8 16225388.5 21415870.9 16347349.8 13818055.9 11544252.1 13999570.6 13057286.4 14867970 19618487.8 23933411.6 14526800.5 11633015.9 19940356.1 25301047.3 15664660.6 14818018.2 14620562.9 15142608.3 14952264.4 14566221.5 13516312.6 14814265.2 15068780.7 13188388 14907993.5 12510564.2 15183895.7 13085943 14076660.8 12485125.9 14589566 24134729.8 12920687.5 23829674.8 17827946.5 24224005.5 20092168.9 15713632.4 14135120.2 20404360.8 11181278 16357894.3 11724654.9 11250884.4 11932142.8 16971629 30364590.7 24452632.1 11251405.3 23933159.9 14034403.8 13865181.3 12485488.7 13240304.6 12990428 14193916.2 21284084.2 19855891.2 13902199.7 12950281.8 13320065 18984198.2 18999428 12825868.8 13803661.2 13205597.9 12267981.2 16210326.5 14159194.7 14078687.3 24034939.7 17620478 12024972.7 17894233.6 13592905.1 16005451.6 17582993.2 12787410.1 18409407 13484847 13331614.2 20197648 17913638.1 18766486.3 19181707.3 17588270.5 19874449.8 13310758.8 20371981.4 20503890 16010561.3 18152316.9 21585033.5 14198290.5 14776001.9 24935526 13312079.5 14826179.1 14846505.9 13938699.9 14886676.5 13985197.6 16296881.9 14808759.1 12980103.7 13918022.7 24369439.6 14555272.2 9290348.1 13872906.4 13915719.5 13955928.5 13807598.2 15063100.4 21271370.7 15335583.8 14640243.6 18401348.8 14657232.2 4368366 13812847.9 16365596 13910123.7 16749557.5 12505088.1 12822207.2 14616315.9 13488499.1 18392938.6 25754644.9 30505779.4 18785781 20104863.3 13367914.4 16565857.7 15705017.6 10832492.2 13954336.3 12297894.8 22746819.5 13034326.6 12874459 13401870.9 12274641.6 13074745.3 15319263.7 13334838.6 20306533.8 19114778.8 15871457.7 14566983.8 19021135.8 13654331.8 15345556.4 13717900 13589930.9 25646971.5 23207572.9 13971003.9 15129437.8 16194804.8 18082518.2 14282613.1 15335763.6 14011876.5 12008160.2 13176196.5 30928025.4 22270334.8 15326831.8 14466857.4 12779549.3 14772438.6 13927447.9 14678435.6 13813544.6 24177810.3 13822987 19989459.7 22557085.5 26609209.9 20773613.2 19305818 17760947.2 14534511.2 9821838.2 14174966.2 13838935.9 16693610.9 13666607.8 14333504.4 21379250.8 15246684.5 15631998.6 20071887.1 13131399 13576118.4 12582830.7 15062643.7 14063981.2 14380995.1 24017582.4 19396183.6 19483073.2 17972005.2 19618676.6 19596461.5 29017482.3 11826752.2 22779021.9 16540688.3 18485914.5 13390320 14006445.2 20468199.2 18885600.9 3572967.5 14883850.3 13920295.2 13372289 14874294.2 20156699.2 12760887.2 10898137.5 14276508.3 23380143.3 19683929.8 18392207.2 17801176.3 839.3394_65.7 - - - - - 839.3394 65.7 4 839.3731_65.6 0 0 0 0 0 0 0 4125278.5 0 2372805.3 0 2638187.7 0 1829669.6 1635389 0 0 0 2983394.5 0 4572620.1 0 0 2378389.7 6737154.4 2546325.5 3455888.4 0 2286774.9 2444384.9 0 0 2251717.1 1915252.5 2701997.8 2664559.1 0 9363490.4 0 0 0 2904058.7 1674903.9 0 0 2293442.7 2489410.3 3714457.2 0 2697112.9 4450052.7 0 0 0 3262813.6 0 4844269.7 2100605.2 0 2161811.3 3170380.3 7447992 0 0 0 0 2163501.2 0 0 2135330.7 4407506.6 4324352.4 2447453 3655405.4 0 0 0 4407605.6 1875771.3 0 0 1606139.7 0 0 1705487.1 0 0 1784781.2 0 0 0 3410097.8 0 0 0 0 0 0 0 0 0 0 0 0 0 2585364.8 0 2506710.1 0 0 0 0 5896882.8 0 3406445.4 1931510.1 0 992909.5 3570826.8 0 2117520.5 1820428.6 3223204.4 3763828 4494041.1 3186954.7 3748896.7 2028831.1 5405746.2 1656942.1 0 0 0 1484063.1 0 0 3341780.7 0 1376824.1 0 1577370.4 2320232 4610096.4 5556273.5 0 3978372.5 0 0 0 0 0 0 0 0 0 1676175.6 2719489.6 0 3381014.3 2608591.7 4235426.3 2155710.9 0 3917332.7 2721329.6 0 0 0 2822377.5 10414344.9 0 0 0 0 0 3810897.3 0 1978575.1 1892385.3 0 0 0 1804872.3 4248468.7 3521650.5 0 3004269.4 2168717.5 0 2072879.3 0 2428620.8 0 2681793.1 4736700.4 2563014.5 0 0 0 0 0 0 0 0 0 0 0 0 0 3359457.8 0 0 0 0 2034642.5 0 0 0 0 0 1693024.3 0 0 0 0 0 5772888.5 0 0 0 7598281.8 3960313.7 0 2711835 0 1909680.3 4199676.7 0 2313538.7 2427974.9 2444010.8 0 0 0 0 2215487.4 0 839.3731_65.6 C09319;C09724;C18412 Abyssinone V;Lonchocarpol A;Senegalensin;68-Diprenylnaringenin;Silafluofen 2M+Na;2M+Na;2M+Na Multiple NA;NA;NA 839.3731 65.6 4;4;4 839.5643_48.1 0 0 0 0 0 2044227.6 0 1202207.9 4441593.6 1426376.2 29511123.1 2746199.2 1774189.9 2403675.2 0 0 0 0 19541070 0 11011231.9 0 0 19966590 0 0 0 12511244.2 2296736.3 28753433.7 1700531.2 0 13335474 2482811.7 3260529 15299949.8 13085376.5 0 0 1222466 0 0 0 0 0 1301666 0 0 0 0 0 0 0 0 4078827.6 6559433.8 4961550 2960787.4 4247351.7 5864048.9 4893706.9 24187671 0 0 5062869.2 0 3590036.7 0 0 3850767.9 17188868.8 0 0 0 0 2603575.9 0 4743524.1 3173622 0 17719213.6 7100025.8 0 0 5324794.5 0 0 0 0 0 0 8472384.7 3062793.6 0 0 0 0 0 2191640 0 0 0 0 4373833.5 1759009.1 0 1603009.9 0 0 0 0 0 0 0 28431373.9 0 17231247.6 18720732.7 0 0 0 26231400.3 1878362.9 0 2631049.3 0 3782997.8 2661481 9486735.1 0 0 5232376.7 0 3601815.2 0 12242338.4 0 2464365.2 0 0 0 1496790.6 0 0 2342794.1 3039064.1 0 0 0 2180959.5 0 0 0 21601138.6 1334853.3 0 0 1661833.4 0 0 0 0 22808754.1 0 28019189.4 2975743.7 0 0 19381654.4 1674393 0 0 0 0 0 15850959.6 13117375.7 0 2601506.8 0 0 0 0 0 2095391 0 0 0 2463382 2166010.1 0 0 0 0 0 1993554.3 0 0 0 1593767.1 0 0 0 0 0 2846806.9 6636319.2 0 0 16310634.9 0 0 1617985.8 0 0 2542465.9 0 0 3100830 2234756.3 0 3187264.7 0 0 0 0 34982632.1 0 0 2723068.7 5422266.9 0 9392429.9 0 0 0 0 0 20769987.7 0 0 0 5910696.1 0 0 0 0 839.5643_48.1 C00695;C01558;C04661;C17644;C17647;C17649;C17650;C17654;C17657;C17667;C17668;C17726;C17727;C17737 Cholic acid;Cholate;3alpha7alpha12alpha-Trihydroxy-5beta-cholanate;3alpha7alpha12alpha-Trihydroxy-5beta-cholanic acid;Bile salt;Bile acid;3alpha7alpha12beta-Trihydroxy-5beta-cholanate;3alpha7alpha12beta-Trihydroxy-5beta-cholanic acid;Ursocholate;Ursocholic acid;3alpha7beta12alpha-Trihydroxy-5beta-cholan-24-oic acid;3alpha7beta12alpha-Trihydroxy-5beta-cholanic acid;7beta-Hydroxyisocholic acid;7-Epicholic acid;alpha-Muricholate;alpha-Muricholic acid;5beta-Cholanic acid-3alpha6beta7alpha-triol;3alpha6beta7alpha-Trihydroxy-5beta-cholan-24-oic acid;Hyocholate;Hyocholic acid;Iocholic acid;gamma-Muricholate;alpha-Hyocholic acid;3alpha6alpha7alpha-Trihydroxy-5beta-cholan-24-oic acid;6alpha-Hydroxychenodeoxycholic acid;Vulpecholate;Vulpecholic acid;1alpha3alpha7alpha-Trihydroxy-5beta-cholan-24-oic acid;beta-Phocaecholate;beta-Phocaecholic acid;(23R)-Hydroxychenodeoxycholate;Bitocholate;Bitocholic acid;Avicholate;Avicholic acid;Haemulcholate;Hemulcholic acid;3alpha7alpha22-Trihydroxy-5beta-cholan-24-oic acid;beta-Muricholate;beta-Muricholic acid;3alpha6beta7beta-Trihydroxy-5beta-cholan-24-oic acid;5beta-Cholanic acid-3alpha6beta7beta-triol;omega-Muricholate;omega-Muricholic acid;Allocholic acid;Allocholate;3alpha7alpha12alpha-Trihydroxy-5alpha-cholanoic acid 2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na;2M+Na Multiple InChIKey=BHQCQFFYRZLCQQ-OELDTZBJSA-N;NA;NA;InChIKey=BHQCQFFYRZLCQQ-UTLSPDKDSA-N;NA;NA;NA;NA;NA;NA;NA;InChIKey=DKPMWHFRUGMUKF-CRKPLTDNSA-N;InChIKey=DKPMWHFRUGMUKF-NTPBNISXSA-N;NA 839.5643 48.1 4;4;4;4;4;4;4;4;4;4;4;4;4;4 839.6348_37.2 9715105.1 16566294.5 16930377.7 11579783.4 20311360.1 6281467 6755237.7 19836658.1 4643122.2 4646175.2 3598807.7 6783876.7 7689878.4 9919383.1 4903358.6 8088356 14379075.8 15991721.7 5037009.6 9358991.5 9341079.9 3441503 7547557.3 7608193.4 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8235197.5 12618271.6 4209448.7 10791942.2 3995673.5 6745390.2 7429916.3 6883073.7 7850476.2 8283151.3 11151750.9 6244621.3 6394077.5 7812499.3 8327355 17451424.1 8029016.4 7464137.6 12545604.6 7042156.1 21415828.9 7031765.1 19413447.9 16582837.8 19327024.7 12559789.3 19363200.2 11259356.7 10303579.1 11467888.8 5072212.8 22393900.4 5505188.3 12964387.2 5917495 7621054.8 12386820.9 13892013.4 7350046.3 6147373 0 6789515.9 6041439.1 11763712.7 8248913.5 10152242 4670514 7211271.6 7760962 3478400.8 6339145 10648189.2 13571765.6 5648534.8 6445119.5 8650489.6 9705406.3 7609128.1 5165912.3 15925455 7752264 5993024.1 10404567.6 5547579.6 7892496.6 7875180.7 13816479.6 15195724.5 7929673 8254281.4 8385979.9 16672220.6 6571879 9261527.3 22883925.8 23976887.9 11484859.2 8515456.3 16520166.8 15790918.9 11691242.3 11595862.2 3487498.5 6174234.5 12860354.2 7803442.1 6178320.6 6233471.9 11026377.9 12040083.9 5400658.6 11242242.3 11239067.7 3859550.4 6288600.4 5818558.1 4235868.3 3540002.2 7021697.6 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2067232.8 0 1247052.9 2352098.4 2533973.2 2147650.3 0 2001894.5 1979372.1 1385903.7 2568291.2 2415254.4 3702291.6 3233582.9 1833735.3 2463369.1 3298482.4 0 7646233.7 2393042.9 1965308.9 4462051.9 2394897 1681099.1 2231476.7 0 2462092.1 2245194 3289375.3 2220756.7 5975996.7 1642327.8 3715716.3 2558699.3 1939723.2 0 3107104.8 2711314.8 1996847.7 2690777.7 2452946.5 0 0 0 0 2262035.3 2531584.8 2148617.5 2836044.2 0 0 2803270.3 3947669 0 2559488.9 0 3092433.3 0 0 4843581.2 1779269.4 1750715.4 2363376.5 2751313.2 2680953.8 3301424.9 0 1917563.3 0 4174729.7 1737309.3 1376869.4 2870180.4 0 1637628.4 2584767.6 2110119.1 0 1770159.4 0 7296642.5 2431337.9 3055358.4 4068731.5 2977939.9 3272194.7 0 1889316.2 3030997.3 2387205.9 3007080.1 930347.3 3388465.2 2994124.4 2147186 1565913.9 2179414.1 2560266.8 2568477.5 1550030.9 3481366.6 0 2231324.4 0 1117748.1 1861173.9 2290952.1 3406368.3 1971980.4 3419196.1 3852900.7 2780265.3 1416577.2 0 1936164.1 3315022.1 2487237.8 3819535.5 2632332.5 0 3060570.2 2928044.1 1936925 2986507.8 1897613 2392175 1419140.7 0 2378439.3 3618945.8 0 3209716.5 2317831.5 2377540.6 2388678.6 692999.2 2349420.2 2569605.2 4848332.2 0 6629423.2 2692145.6 0 1868582 2425984.9 2465138.3 0 0 0 0 0 841.5637_53.8 C04218;C16148 alphaalpha-Trehalose 6-mycolate;Staphyloxanthin M+Na;M+Na Multiple NA;NA 841.5637 53.8 4;4 842.3983_56.1 11284324.8 10242508.2 6890523.9 10204977.2 17436990.5 16838933.3 16033161.5 15487998.3 16231868 12111101.7 17843776.4 16018186.1 11540788 15313602 21060362.7 10889143.3 13751805.8 16051945.4 20245541.4 12714223.1 16785865.6 13007166.9 16211959.5 21718586.2 19359394.8 11223717.8 13445175.2 14437821.4 19303538.4 15272096.1 16899494.3 13250392.9 15833925 13953199.2 21032078.3 20092825.2 12404008.1 22208662.6 11379891.9 18382296.2 17132352.5 16234682.2 17763680.3 19127018.2 12863987.9 22804384.5 20286197.1 11604494.1 12072583.3 12225153.9 9868731.7 11529462.2 15148483.7 11564168.1 13538126.8 18305172.8 16646471 16433166.2 17489021.1 18955061.8 17001639.1 23704788.2 19435352 16341341.9 15018717.8 22074217.7 14743518.6 13931028.5 14257469 16321452.5 23143174.2 18785738.2 16638965.5 13341354 8148094.7 16079120.1 12048026.5 24410439.2 14344279.7 17604438.2 18073347.3 15162674.8 20706853.2 12575306.3 14115393.4 13722966.2 16167594.4 16698558.6 14506875 14373306.6 18517973.4 9790485.3 9026279.5 16236267.1 14948488.5 17446403.3 14639043.4 11525895.6 7743576.8 9918241.3 10490329.8 9677967.1 12435645.3 15579663.2 13438783.3 17226354.2 14536586.8 13348996.9 13141025.7 15914303.4 17478190.6 10586668.7 21266239.1 15437877.5 13693444.3 10115654 17251566.5 15077167.6 13135365.6 14647243 15207800.3 22045675.6 14802183.5 10186701.7 17692696 16169839.8 29881517.6 16372763.8 15609468.4 12613158.4 16489266.1 16501073.3 18687269.5 12401687.8 14941542.2 12055256.4 14711366.9 0 15992520.8 11746756.3 16112766.2 21859596.1 11261422 17787069.5 14847756 21759511.5 14792163.3 19152481.7 15026026 9889901.2 19242398.1 5079515.9 13795103.9 14495172.6 16189312.2 13073804.9 13529922.3 13925522.1 12694571.1 16310634.9 12466521.4 11985435.8 15501469.7 19473610.5 14771370.6 20809127.9 14281534.7 14613787.6 16422817.8 12025005.2 13183084.6 13845006 13860203 12946459.5 6709536 16629842.3 18435719.5 15512589.3 18383674.8 20686513.5 21696774.9 21805153.2 15278612.6 18738030.9 16795979.5 20158468.4 13170208.4 14289950 20847276.9 20072001.2 11652816.7 16158943.2 16125159.7 18206836 13993245.8 14103504.1 19181533.1 15488102.8 7585051.1 11278194.4 12519405.6 13277980.9 17441286.4 21261896.7 24799932.7 22794905.4 17874402.7 20021823.6 12675320.5 15358342.4 19035082.8 16376729.4 16211457.4 17526995.6 12148755.2 17525638.8 14502613.8 14601496 12338320.2 15578618.4 15142751.3 12693357.6 9877150.6 12945439.9 14022845 17285860.1 18109804.4 17603130.4 17740372.8 11826583.8 15512847.9 9825423.8 11680758.3 11986127.5 0 11955913 14060774.4 14842129.9 22819814.7 12361444.4 19879277.4 19454252.1 15214275.7 9763608.5 12202433.6 10460755.6 18728858.7 842.3983_56.1 C13891 12-Didodecanoyl-sn-glycero-3-cytidine-5-diphosphate M+H Unique NA 842.3983 56.1 3 842.5895_35.6 0 3896614.7 2721470.6 3128889.7 0 0 0 0 0 0 36063119.8 0 2262468.5 0 3084619 0 0 0 16453665.3 0 0 0 0 17182653 0 3031956.3 2899003.4 7401877.6 0 42381347.8 0 0 30076479.4 0 0 15634155.3 13234998.8 0 0 0 0 0 0 0 0 0 0 0 3037852.5 2716746.1 4991594.7 8983987.9 4386567.8 4675093.5 0 0 0 0 0 0 0 12053088.5 0 0 0 0 0 0 0 0 23036267.6 0 0 0 3387845.2 3823080 0 0 0 0 13820197.7 0 0 0 0 0 0 0 0 0 0 12302732.5 0 0 0 0 0 3829284.1 3964222.7 4416058.9 4120581.4 2501152.6 2116024.4 0 0 0 0 0 0 0 0 0 0 0 38158948.8 0 21090267.9 19980596.1 0 0 0 8200204.5 0 2392153.5 0 0 0 0 11636522.8 0 0 5709035.9 0 0 0 6958224.5 0 0 0 0 0 0 0 0 0 0 2528335.9 3436299.6 3567534.3 6520208.2 2437089 939155.6 0 26061878 0 0 0 0 0 0 0 0 14956784.1 0 30266173.1 0 0 0 18445431.2 0 0 0 0 688707.7 897498.6 21519342.3 24290174.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1388831.7 2949266.7 2427490.6 4749419.5 4061984.1 4150978.4 0 0 0 0 0 0 0 23974759.4 0 0 0 0 0 0 0 0 0 0 0 0 3792464.8 3987447.3 0 0 35942923.8 0 0 0 0 0 0 0 0 0 0 0 37973300.1 0 0 0 0 3697526.7 3534719 4652776.3 0 842.5895_35.6 - - - - - 842.5895 35.6 4 842.6363_52.8 0 7718930.9 1740547.6 0 0 0 0 0 0 0 0 0 1862457.3 3073865.9 5047313.5 0 0 0 0 0 7676839 1160805.3 0 0 5543531.4 0 4919831.7 0 0 0 0 3874734.7 0 0 0 0 0 0 0 0 0 534525.1 6218254.2 0 6609467.2 0 0 0 13672133.9 0 10624477.9 0 0 0 0 3228908.9 0 2687397.2 6419332.9 0 0 0 2749658.9 0 3219897.5 4883475.7 6118491.3 3424350.2 6371258.9 0 0 0 0 0 3665714.7 0 0 5703102 0 2418560.7 24220355.7 0 3146357.9 0 3869765 1388739.4 6100859.3 0 4292495.7 6333393.4 0 1310230.7 1819635.6 0 2803152.6 0 5657620.1 0 0 7447698.4 0 0 5636290 5578776.6 0 0 5299070.1 388511.9 0 3437001.2 0 0 8603323.5 2261666.1 0 4555734.3 0 0 0 0 6524923.4 0 3653443.4 3571284.2 2827896 14811111.6 0 8646572 0 7729097.4 1561488.2 0 0 10600287.3 0 0 0 0 0 0 3307108.2 1425210.8 6434563.3 6775759.4 0 6169260.7 0 0 0 0 0 0 5078715.9 0 3205817.1 0 744770.9 3650980.3 9814247.8 3466226.7 0 2365290.5 0 5696866.7 0 4074486.2 4863323.7 1059677.3 0 0 10629185.3 0 0 20505745.4 3304657.6 0 0 0 1863657.4 3068955.3 0 7235580.7 4249599.9 4448885.6 1769308.3 4131393.5 0 0 2463198.6 0 4386179.3 0 0 0 3551007.9 828054.7 0 5692146.8 13730805.9 0 0 19631287 1736215.4 4103147.4 3383394.3 0 0 3504292 8094564.3 0 9408264.8 584330.1 0 3075263.8 0 8378076 0 2290742.3 5227664.7 1435609 1545381.3 0 3106788 9187950.6 0 2166659.5 0 3822128 0 0 11024725.8 6595220.8 0 0 0 0 6414075.6 0 0 0 0 6297389.8 0 0 11071164.7 3910889.3 1810500.3 842.6363_52.8 C08157;C15283 Testosterone enanthate;17beta-Hydroxy-5alpha-androstan-3-one cyclohexanecarboxylate 2M+ACN+H;2M+ACN+H Multiple InChIKey=VOCBWIIFXDYGNZ-IXKNJLPQSA-N;NA 842.6363 52.8 4;4 843.5601_54.4 2211965.8 0 0 0 2229073.4 2322404.9 2215639.8 2365982.3 2361311.7 1522954.5 0 2155198.9 0 1481687.1 0 0 1995472.7 2237512.3 0 2512284.2 2100574.2 1623943.9 0 0 0 0 0 0 2215115.6 0 0 2566483.3 1813134.6 4448730.9 4072871.5 0 0 0 0 2310810.5 0 2815360.7 1125197.5 2606638.9 2110974.3 0 2219146.7 1300843 0 0 0 0 0 0 2377390.1 0 2384240.3 2974447.1 1767683.6 0 3164889 0 0 3688434.1 0 0 3347718.8 1324484 0 0 2660434 2144860 0 0 0 0 1674788.3 3333673.1 0 1829768.9 0 2052299.6 0 0 0 2392880.4 1493233.3 2442711 3179028 1803352.9 0 0 1611319.7 0 1919875.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1810704 0 0 0 0 0 0 2668339.1 1378634.3 2234375.4 0 2524216.3 0 3520809.5 0 0 0 0 3509458.8 2074506 0 0 2580790.4 1709972 0 0 0 0 0 0 1781331.3 0 2598966.2 0 0 0 0 0 0 0 0 0 0 0 0 0 1233857.3 0 0 3191580.8 0 0 0 0 2664376.1 0 1690656.5 0 0 0 0 2518661.2 0 0 0 0 0 2372898.8 0 0 2419741.3 0 0 2843680.7 2404381 2921534.3 0 3101510.1 1482759.3 0 2035970.2 1325065 2410805.3 1696461.9 2608297.3 0 0 0 0 0 0 2202409.8 3034653 3456566.4 2598814.6 2316461.6 0 0 0 1662545 0 0 0 2961908.7 0 2376190.2 3310323 1747622.5 2099705.8 0 3142890.5 0 0 0 1309429.7 0 0 1240812.8 1221995.7 1762081.1 0 1523639.4 0 0 1384755.4 0 2926277.9 0 2440788.1 2033005.1 2358974.5 0 0 0 0 0 843.5601_54.4 - - - - - 843.5601 54.4 4 843.5959_43.2 0 2288023.5 0 1979026.2 0 0 0 0 0 0 22470743.5 0 0 0 2170983.2 0 0 0 10943790.8 0 0 0 0 13489074.5 4414379.2 0 2713009.8 4529289.2 0 23899733 0 0 14643105.8 0 0 16200491.4 8040632.4 0 0 0 0 0 0 0 0 0 0 0 2139609.2 3795022.8 3176718.8 16032409.3 0 11013587.8 0 2411388.3 0 0 3906565.9 5049741.3 0 0 4113859 0 4592747.9 7259521.5 0 2673691 0 0 18824309.4 0 2827801.6 2863512.1 2021430.2 2415061.5 3413408 0 3480298.7 0 15861781.9 0 6178688.1 541179.2 0 0 0 0 0 0 5141973.7 22170382.4 0 3197192 0 4020933.1 0 0 0 12987524 0 2065332.8 0 0 5253628.4 3298918.7 4973247.2 0 0 4498127.4 5836086.1 0 3414427.3 3307350.6 27015597.2 5897491.8 13371095.6 24235835.8 0 0 4706685.1 10392021.6 0 1131774.3 0 0 0 3872752.6 14417577.5 0 5340176.8 9167141.8 3026297.6 0 0 11170880.5 3417978.6 0 1787146.6 2678432.7 4186797.6 0 2337720.8 0 3828327.3 5581311.1 4353434.9 0 0 3644308.9 0 1977248.6 0 17422823.2 4137465.6 947483.4 0 0 0 0 0 0 11148381 2831317.8 27814610.7 0 0 0 18826582.7 3713732.9 5272230 2962332.3 0 4627292.2 0 20190367.2 13089996.4 4742175 0 0 2925220.6 0 0 2701370 0 0 0 4425808.3 0 0 0 0 0 0 0 0 2586366.7 0 2920412.2 3025230.4 2762401.3 0 0 0 0 0 5641732.6 0 4139387.3 18371527.9 0 3381001.1 0 4353760.2 0 3851797.6 0 0 0 0 0 0 2785924.3 0 3306912.9 0 22755099.1 4075948.6 2580750.3 0 0 0 0 0 0 0 0 0 23497885.4 0 0 0 0 0 2425837.5 3249923.4 0 843.5959_43.2 C20529;C20530 1415-Epoxyemindole SB;Paspaline 2M+H;2M+H Multiple NA;NA 843.5959 43.2 4;4 844.3951_56 9391189.7 9910150.4 8239865.9 10734578.9 9417569.3 5999459.3 7920554.5 10585385.9 3824909.1 8687215.7 12798306.2 6851147.2 3548340.1 10598026.8 15235426.9 6964693.3 8697787.6 5423516.1 11317710.4 7498289.5 7136065 13100752.7 10818858.4 11117195.1 11829927.5 9403713.6 7550336.4 6378672.4 10010609.8 12642049.6 7293184.1 11383623.2 3971434.6 10528080.3 6140914 11492943.8 11326007.7 14085571.6 11340894.8 12486731.6 11142969.3 9395945.4 7373277.2 6875888.1 9041820.9 12808109.9 7043650 6615059.6 8937883.1 9937681.5 8800968.2 7506701.2 5462896.9 9217300.6 12192901 6939902.6 10008702.1 14100824.6 12036455.3 13043729.6 7412472.8 6314116.4 9638634 12279083.5 9949198.4 13151226.9 5609251.4 8340165.2 10679125.6 8652742.2 10638721.1 6779462.7 9529497.2 3895729.8 11264932.8 8327892.3 10662271.8 8156187.1 10840223.4 13316057.8 13084990.3 10176889.3 12468781.7 11762537.8 10438227.4 6532860.3 8400918.3 12178572.2 10636007.8 8507707.2 7432420.5 8255201.9 11070918.4 15384735.3 7002954 8191656.4 9949500 5361914.3 5323233.4 4954144.3 5647360.9 7892186.5 6519528 11880830.8 11114980.6 8235854.6 7423516 9996160 13326830.1 9716706.2 9608024.4 10734820.1 11781024.7 15066179.1 13901457.2 11409712.5 12048267 8526079.5 7884022.3 9762465.7 3606312.6 12268088.2 14550360.4 4998245.3 8862486.5 5907739.9 13135574.3 7806160.1 8259179.6 10444397.6 8501381.5 8084766.3 7849796.7 11086552.5 9342833.8 6623203.4 10460850 0 11342989.5 8240053.1 6417216.8 11912655.7 8425069.8 8829992.3 9595327.6 12254939.7 8182508.7 4392221.4 8329012.3 4867463.4 8815054.7 5649678.2 7634301.9 9105484.7 12508253 8813845.5 10181556.1 10315334.8 7286890.1 13255342.8 10808736.1 12039110 13196815.9 6442927 12613692.6 7050399.1 6545104.4 10293220.8 5952367.5 7384204.1 13573386 5664396.9 11565978 9294863.1 4740149.6 13364092.6 9900379.8 13171689.2 8975165 13928713.1 11722212.6 9482629.2 5265262.5 7326134.9 9011440.3 6716027.8 10682685.4 3502813.7 10886891 13125710.5 9652821.8 9643869.5 7959945.4 8194197.8 7498316.2 8855909.6 12205138.5 8988772.4 8138188.7 8016607.1 7092290.5 4482585.8 12230109.4 11601026.3 14667708.4 15131115 14919536.8 8047732.5 14622006.8 10930392.2 10651919.4 12909504.7 10104435.3 5832345.2 11100788.1 9634310.5 8878827.7 10909199.5 5122748.3 10709048.8 10689346.4 11399601.7 10357490.9 8312687.2 10778856.7 7133626.6 8164454.8 6648943.8 9753315.4 6642849.7 8735629.3 10707750 7954754.4 10882618.8 0 6672126.9 10424358.1 6928028.1 10026335.5 6591378.2 7796154.7 10055801 9774494.5 6624848.4 6904965.4 3444682.2 11434515 844.3951_56 C13776;C20030 E-4031;Dermorphin 2M+ACN+H;M+ACN+H Multiple NA;NA 844.3951 56 4;4 844.5247_45.4 8951979.1 4476561.1 4398123.3 7452753.7 5860885 5543807 5547851.5 8743682.8 5288568.8 5324883.8 17771025.7 3888852.8 4912327.4 6358548.5 9152654.8 9932120.6 10645489.4 6288142.9 0 6445624.4 10080843.6 5708026.7 3940386.4 7213052.2 5470791.4 5570255.4 5118798.4 11446819.9 4465670.9 19098722.3 7782368.5 5340617.9 11729461 7412101.3 9328910.5 13677948.2 6581878.5 4040849.1 5280404.3 8974650.1 4694564.9 4371996.9 4261635 6701477.6 5169808.7 9344739.7 7416293.9 7534588.1 6662703.6 5532630.6 7310858.6 7426750.6 6032360.6 5873285.1 9499038.3 5567389.9 5186883.6 3637642.1 6075565.6 5649976.9 5112059.6 0 7162166.7 11603665.6 3590377.6 10526192.7 10143893 9334057.5 5779053.9 9154440.7 0 5698941.5 4080905.9 7566647.5 5520822.3 10518196.6 7370019.1 6083134 4696151.8 14345752.1 3175417.2 17982846.2 6987685.2 9209869.3 4087950.7 7493090 4695948.3 6987378.5 7365197.9 11096856.6 6267823.3 1600392.4 4014897 4091987.1 7882374.8 6069946.7 9789293.9 7772340 8497301.2 7813677.4 6736816.8 7500338.6 6778987.1 6083489.2 5805546 5861994.2 6704275.3 7215509.9 5671437.6 7436665.9 7525935.9 6124618.6 6537148.1 6857833.7 5806592.2 6053291.7 7564203.2 6234310.4 6055867.6 6955661.9 5639949.3 6495043.1 5172452 7348660.9 8989470.8 6734378.3 8323515.4 6824493.5 6654435.1 9293594.7 5353208.3 5763969 8704896.2 6606248.3 5047208.6 5210045.1 7629725.3 29808197.6 5744823 6650396.8 7396731.8 6076612.8 7005471 8121947 7431540.4 10264642.3 8944800.9 9883396.5 7201926.4 7314542.7 6300996.1 7880722.8 4617771.9 5516650.5 9195116.4 6574096.5 5763037.7 4181385.6 6159471.3 7313157.1 4313187.9 4009302.5 3095991.3 3843097.3 20768424.4 7222092.2 6984800.2 6873831.6 2928119.2 6425564.1 4335210.5 4863757.3 2987852 7416431.6 9627966.2 3619481.7 9113611.1 7768929.1 9022062.1 6808309.3 4896103 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846.3919_56 - - - - - 846.3919 56 4 846.4414_44.9 0 0 0 0 0 0 0 0 0 0 0 0 0 2539892.1 0 0 0 0 0 0 0 0 3382521.6 0 13291424.6 1250189.7 0 0 0 0 0 0 0 0 0 0 0 0 0 1666915.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3087162.1 0 0 0 0 0 0 2637666.8 0 2472169.3 0 0 0 0 0 0 0 2411900.8 0 0 0 0 31222148.6 0 0 2244914.1 0 1926791.7 0 0 0 2151729.8 0 1668900.9 3107273.4 0 0 0 4459642.1 1715520.1 0 0 0 0 0 0 0 0 0 1983760.4 0 0 0 0 0 0 0 0 2976727.9 4194280.8 1499277.2 1151572.1 0 0 0 0 3374720.8 0 0 0 0 0 0 4380400.9 0 0 0 0 0 0 0 0 0 0 9284758.2 1044944.2 3218341.2 0 0 5107219.1 0 0 0 0 0 0 0 0 0 2496526.2 0 11303853.5 0 14161502.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 73128.9 0 0 0 856804.9 2697649.1 0 2373789.1 970560.4 0 0 0 0 0 0 0 18908363.9 0 0 1776908.6 0 0 0 0 815824.2 0 0 0 0 0 0 0 3389479.2 0 0 7594336.9 0 0 4216508.3 0 1604655.9 4366037.5 0 0 0 0 0 5670765.2 0 0 0 0 716567.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1758597.5 0 0 0 0 0 0 846.4414_44.9 C08173;C08180;C15732;C16766 Cortisone acetate;Cortisyl;Prednisolone acetate;Prednisolone 21-acetate;Pricortin;Chivosazole E;Citreoviridin 2M+ACN+H;2M+ACN+H;M+Na;2M+ACN+H Multiple InChIKey=ITRJWOMZKQRYTA-RFZYENFJSA-N;NA;NA;NA 846.4414 44.9 4;4;4;4 846.5414_44.6 6623929.2 6179365.8 6012410.5 5465129.2 5919513.1 5486188.9 6797926.9 5374390.1 4996838 4246757.6 32372687.9 5032084.1 6406913.5 5776825.8 8282777.9 4916405.7 5350642.3 5463688.9 8927194.4 5456609.4 6130638.2 4027603.6 6180468.4 16209197.7 5101409.8 5817929.2 6552826 8202874.3 3985294 41066421.5 5436504 6211792.3 19699332.7 5406789 5684955.8 17328684 15798195.8 5275154.6 6053792.9 6442603 5765321.5 6518005.4 6333135.8 6814983.3 4691723.5 7179650.4 5860055.6 5611627.3 5597583.8 6142768.6 7562380.2 9140652.7 7798333 7432851.5 9681831.2 0 4743344 1277836.7 9691004.2 8027843 6028213.8 17641370.3 4160208.2 11474082.9 5466177.6 7604978.4 5265025 5024282.9 3876053.5 3539283.1 26921069.9 4936053.3 817027.1 2554685.2 10324261.8 7492001.4 7582354.4 2647924.7 4361868.7 8297983.2 18283466.5 18590115.5 8514632.6 8261900 8690999 6356855.2 4855289.8 7293384.8 5941542.4 1677486.8 5560013.6 16544475.5 7052814 6164368.7 6049906.3 6906828.1 6140783.6 7544858.1 7803760.2 8096613.3 5999967.5 4857575.5 5236982.7 5293362.6 2660735 6263250.2 8412986.1 6390862.3 4957830.4 8169165.7 7721508.8 7765563.4 3205709.8 3763024.2 22800724.4 3824958.3 20604789.3 20687524.9 8143891.9 3461760.2 6423304.3 20192326 3347525.8 5803740.2 3261791.2 4897393.9 0 4548084.9 13392583.6 8419272.9 1972971.9 10095771.4 5807161.1 4181244.5 1801829.3 10339153.5 5827962.9 35447844.7 2360647.4 4797490.8 6153754.2 3939615.8 6476880.8 4387355.1 6572140.5 7770125.8 9388394.6 10268780.8 5448610.1 7677862.7 3431572.6 4267201.7 14426328.1 17919101.6 0 5630090 3626757.1 6516516.8 6307391.8 4018647.5 4325195.4 3639002.4 17885566.2 2568205.3 35699463.3 10785275.5 3564305.2 3868148.1 21348971 4631206.6 6309334.3 2936952.2 3425002.3 7612052.2 6777865.8 24381322.3 14945475.6 11522889.9 6263379.6 5498113.9 1582008.9 6369293.5 3202797.6 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4898044.1 5940244.9 6720100.3 6333642.6 5626733.1 9403321.3 9302631 9324353.8 8389431.9 12583998.9 14384122 6290145.9 5594243.7 0 12574621 4688403.3 5155114.1 4386773.6 4679908 3592213.6 5113270 3272758.3 4872435.5 7990484.4 3873219.1 14685342.2 6617738.5 4064686.4 3141426.6 0 3623360.3 6724532.8 5072238.1 2545945.9 4430361.2 6443330.2 8141394.9 9138068.2 6462374.1 6386088.8 5940323.5 0 6391574.8 0 4392071.4 3475462.7 3412571.4 5540246.3 4956209.5 5321253.9 5944631.1 4383232.6 4698970.9 4621555.2 4766303.1 3924345.6 4640890.4 10403498 11353232.7 7798006.8 6516520 7009915.5 8033047.1 4430767.3 3360846.6 3438139 4199904 3772693.1 6981239.1 5914807.9 7429107.7 6779685.3 5257450 3549426.2 3973678.5 6256380.3 3138943.1 7133295.6 5160336.9 4534758.5 2725243 8641498.4 5448636.2 6318748 8897778.3 6034235 3501879.2 15518283.8 4931651.8 8399388.2 2340804.8 2433724.1 4157067.2 0 10118110.7 0 3694244.5 2879482.5 6199798.6 12713765.4 9664773.8 6652401 5091277.8 4772883.5 6187416.3 7576273.2 6475707.9 3565491.4 849.5592_45.5 C13763 Devapamil 2M+H Unique NA 849.5592 45.5 4 849.6555_36.9 2743452.7 2703865.6 3035054.1 2638835.8 2888737.6 1418237.1 0 0 3286470.2 2068776.5 0 3374928.6 0 2514832.3 1077055.6 4237410.9 3102445.2 2579190.1 0 3600159.4 3412815.9 4782868.6 3254278.3 1929345.2 3375441 2936337 2957653.1 0 2807195.3 0 3333614 0 0 2892805 3987610.5 0 1895482.3 2375717 0 3554463 3293795.2 5102907 2028601.9 3271085.7 2864762.1 2754246.1 6308475 2658979.7 3029001.1 2762141.2 3347381.3 2304870.6 2433618.8 2251268 2606007.6 1816130.5 3496600.4 2783399.1 3062780.2 2488884.3 3044700.2 0 3405110.2 1899687.6 2327958.4 5055180.3 2329968.6 3258505.5 2551493 3506713.8 0 2159600.6 2458449.4 4641413.7 3223399.4 2603654.4 0 3275211.8 2751028.6 0 2870598.1 0 6087604.5 0 2706650.7 3047183.1 2947730.8 3183152.9 3019325.4 3319527.2 4772638.7 3156723.3 2474044.4 5585455.1 0 2939014.9 2603412.3 2638978.7 2191910.1 2399216.3 2714238.1 2715253 2674361.6 3751445.5 2697121.9 2134121.2 6384010.1 3894516.9 0 2831120.7 2672703.9 2948089.2 1860568 1899516.6 1656881.4 3113788.6 5405079.4 0 2460440.8 2948995.3 2521960.9 0 2849766.9 2670245.4 4836799.8 3668182.1 0 2734812.2 0 1664234 2680984.3 2427356.5 3211076.8 2408635.2 2799748.3 2703053.4 0 0 3253214.7 4818400.9 2392956.9 3310880.3 3593840.6 2567361.1 4127568.7 3091915.9 3282004.6 3540444 2139550.9 3551403.6 2498575.6 1987190.1 0 2805411.1 2302275.4 2561001.2 2430378.6 2543836.2 2308888.2 5284521.7 3627745 0 0 2492650.9 3087870 6359015 0 4524707.4 1665044.3 2646254.2 2686657.1 2129525.4 2392882 3445490 3132066.1 2354539.1 0 2272415.7 4451363.1 2995872.7 2809359.5 3838933.4 2760056.6 2695229.5 0 2326670 3933635.5 2580055.4 3793929.9 2751252.2 1891505.1 2551362.1 0 3079433.4 2830362 3744685.8 4172796 2876248.5 0 0 3347704.8 2991116.1 4596760 4247474 2687780.7 3140071.2 0 3706852.4 2305888.6 2384062.5 1369041.5 2778192.8 4310433.8 3203795.8 0 3104889.5 2683107.4 3033088.8 3051088.1 2334288.9 2905511.1 6808975.1 2522627.4 2777938.6 3354060.4 0 0 0 3798757.2 1825128.4 1710023.7 3470513 2442929.1 3637445.9 0 2913805.7 2145071.9 0 2010103.1 3925389.5 2678361.9 3280755.1 2587670 2222911.4 2531925.9 2629605.3 3539075.6 849.6555_36.9 - - - - - 849.6555 36.9 4 850.4302_55.8 5517974.1 10055318.1 8790005 11111272.6 6345373.6 8700973.5 10659984.4 8590779.4 10760079.6 9556477.8 10720049.7 8944821.5 7138503.1 10374009.8 8890642.9 7634590.5 7006270 11596503.5 7241106.7 9806888.5 9698946.3 12238924.2 8198463.7 8632284.2 6881493.5 12140043.4 12416409.9 5601541 9126549.2 12138249 8136294.9 11953323.5 7088114.5 8664550 9225272.9 11210937.5 10492837.2 7950327.4 8338497.7 9045786.7 8570500.2 10854476.9 9263397.8 6552034.1 9130532.2 10996713.7 9380011.3 10298254.7 11699027.3 6519433.2 9857831.2 11833323.5 10398778.7 12792251.4 9883577.7 10196036 9496196.7 7684939.8 9534827.1 9801557.6 12753205.9 10992515.4 11530763.7 10986672.5 10909826.6 11739497.4 10302795.5 8076035.7 11191647.1 13284371.4 10329323.8 7529016.7 7787363.1 10527134 9265415.9 6462545 7570708.4 10502691.6 9069360.8 12035328.7 7347059.4 9480424 9170979 7143608.2 11272741.3 4574534.1 7172968.3 9450125.1 8761388.7 8140913.4 8001660.3 8347960.1 9522259.4 8613627 9543733.1 6984553.2 6908853.6 10148854.8 8601563.3 8696068.3 8002622.7 9435928.2 8813024.1 10419396.3 9424389.8 9127413.4 10662120.8 9519141.9 10399408.9 9490246.3 9117943 7289252.6 8334129.8 9818503.1 9088573 7176114.6 8185255.9 6083020.9 9164217.2 9256858.5 5637280.3 10452536.3 8888933.6 11982013.9 8317991.5 8768008 11747475.5 10958881.7 11092243.5 8291845.9 6600174.5 6368991.9 7262725.5 7092072.4 7110881.8 9890818.4 9323182 0 11755869.7 8406559.4 10068638 11290289.9 8120008.2 7300717.5 12058693.9 14242934.6 12348848 12510516.1 9721379.1 7842821.7 9697499.5 6000793.2 10585005.4 9590887.4 15346958.2 7982819.4 7620802.8 8707036 7084310.6 10213935.7 9772403.1 7265725.4 11101437.5 7299408.7 10795863.5 10523451.2 8249176.5 9374438.3 9212756.8 6668168.1 8661548.7 11979181.4 7926185.7 9467573 8127923.7 11721871.5 9408967.9 9075527.9 8096263.5 8920330.1 11880397.4 7548065.8 7405424.9 10496219.3 9528402 8891611 11564906.7 9399669.6 10444942.3 8806765.7 7037682 10963237 6701912.8 10662127 8821589.8 10228476.9 13235041.3 9704865 7802831.8 10068712.5 11833362.9 7500960.5 9962605.6 9908739.7 7404660.2 7131722.9 12741152 9386078.6 10275925.1 11422106.1 11047971.9 10657628.3 8245823.8 7757310.8 9989453.4 8654428 9584479.1 11386853.4 9898114.1 11720861.1 11163594.7 9585199.4 9878504 10792174.3 11249375 9278475.4 5625493.1 9032239 8257719.8 10267079.8 8470562.7 8153250.1 11124243.4 8113055.8 0 8583092.2 7916462.6 11302473.6 11857180.1 9352643.4 4224734.7 11126323.7 7834502.7 10171416 8536456 6128072.3 8444395.5 850.4302_55.8 C09219;C14922 Leurosine;Vinleurosine;15beta-Hydroxy-7alpha-mercapto-pregn-4-ene-320-dione 7-acetate M+ACN+H;2M+ACN+H Multiple NA;NA 850.4302 55.8 4;4 850.5716_45.8 0 0 0 0 4057955.5 5431017.1 3003549.4 5072977.7 3785497.8 0 0 0 2530347.5 0 4302523.9 3055235.9 4163104.3 2357318.2 0 4716241.5 0 0 4572203.6 2153266 2317681.4 0 17262781.4 0 0 0 4505588.8 5566093.9 31512898.7 4480460.1 0 24751683.9 0 2248320.1 3394496 3504081 0 5321351.9 2610306.8 3659924.5 0 0 4519957.9 5276510.7 0 16047775.3 0 0 21621191.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2795159.5 0 0 0 3125125 0 0 0 0 3352406.5 0 3613790.5 6612719.5 0 0 0 1747972.2 0 0 0 0 0 0 3533731.4 0 2529503.7 0 3900076.3 3241002.3 3520822.2 0 0 20758136.8 0 0 0 5624763 0 4393708.6 0 3306593.5 2193832.3 0 0 6730136.3 3140593.6 0 0 0 0 0 0 0 1706550.1 0 3357654.3 18700792.3 0 1962568.4 0 3957186.4 10965896.1 3694685.2 2245263.9 20565615.1 0 1887466.6 1464762 0 0 0 2305092.8 4806432.5 3541767.1 5998569.2 3851663.7 2307475.5 0 4228851.3 0 23505901.7 26438585 0 13594170.2 0 4307455.2 0 0 2594061.1 3261438.5 2810884.5 2866779.6 2566180.3 0 2754775.2 0 5750904 0 7411773.2 1476208.4 2072630.9 27625579.4 3820193.9 1995297.5 0 0 14368853.7 8925852.3 0 0 1638950.9 0 1162026.6 0 0 3305728.3 0 0 0 0 0 0 3944405.3 0 7124208.8 5480256 2348021 0 4024283.3 27266410.1 2143962.3 16926887.3 0 0 0 0 0 5981871.2 0 0 0 0 0 3238383.8 3902943.7 0 2623555.3 3861841.2 0 0 0 0 0 3816849.3 0 12999314.5 20190667.8 1893864.2 4153341 31175576.5 4797503.9 2138423.6 0 0 0 0 3741147.1 0 0 0 4056867.5 0 4107824.1 3601311.9 3112413 0 13352185.8 0 0 0 850.5716_45.8 C04862 1-Hexadecylthio-1-deoxy-2-hexadecylphosphono-sn-glycero-3-phosphocholine M+ACN+Na Unique NA 850.5716 45.8 4 850.5949_35.2 0 12924139.3 8359237.8 12926004.7 0 0 0 0 0 0 10797239.6 0 0 0 0 0 0 0 14870695.6 0 0 0 0 8033010.1 0 15960657.1 0 4874093.2 0 19756156.7 0 0 11519941 0 0 12026540.2 16970983.2 0 0 0 0 0 0 0 0 0 0 0 14770865 3342523.8 12158558.4 8247499.2 21418196.7 9102103.8 0 0 0 0 0 0 0 6811544 0 0 0 0 0 0 0 0 9980558.5 0 0 0 13283983 18382544.3 0 0 0 0 8486438 0 0 0 0 0 0 0 0 0 0 9973386.4 0 0 0 0 0 16921265.5 7271577 12800004.2 13837284.2 12125875.7 12684743.8 0 0 0 0 0 0 0 0 0 0 0 19976390.8 0 20111405.7 17005327.4 0 0 0 13726902.1 0 12212866.6 0 0 4625739.1 0 8229809.1 0 0 9583641.9 0 0 0 5159114.6 0 0 0 0 0 0 0 0 0 0 13976265.8 15382227.8 13518800.1 14563267.9 11881697.6 9659121.4 0 23365049.3 0 0 0 0 0 0 0 0 17211712.8 0 16088643.8 0 0 0 13273768 0 0 0 0 9613642 5881855.8 13904216 9624665.3 0 0 0 3944915.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18853925.8 8955106.9 0 11361785.5 11749924.5 9491263.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9489004.3 12751805.6 0 0 21919163 0 0 0 0 0 0 0 0 0 0 0 16128292.7 0 0 0 0 0 10237337.2 11680247.7 0 850.5949_35.2 - - - - - 850.5949 35.2 4 850.6666_38 8748576.7 4840622 8063999.6 7073642.2 10944278.9 6678018 4677187.5 3579511.6 8243943.4 8898720.5 7334229.9 11014060.6 6080788.1 9926974.1 6164785.8 10471553.9 10704096.2 7654677.7 0 10364525 10095429.1 7121206 4698019 5943271.3 7713997.7 8931149.1 8153975.9 2984073.9 7967546.5 7437029.3 10191495.8 2401633 7257445.7 7528647.7 8824526.3 7554091.3 7711726.5 5127968.6 4808633.7 5275558 9722798.4 9826499.8 6697506.5 13340370.4 10003503.9 10111865.2 11837449.7 6103742.8 8279080.6 7999264.8 8852152.9 0 3279026 4401625.4 6060684 5852437.9 10504754.9 8271725.5 8089478.4 7873654.7 7810618.5 0 6318647.3 7460031 7523142.8 9565785.8 7012886.1 11407845.8 9933447.1 7908155.8 0 7236331.2 7680548 9208438.2 6409133.8 5638440.1 5371951.8 5997918.9 6008804.4 4562233.8 9493734.6 5368127.3 14908177.6 5492171.5 7044552.2 7452274.7 9452022.6 11057491.6 11217657 11019455 10112813.9 6102717.3 8923889.9 11102785.5 4474232.3 8510183.4 8451531.4 6071506 7099558.5 7144022 7163282.6 6477155.3 5907124.9 10387033 8742818.8 7560786.9 3815027.5 6367247.2 6478859.4 5485758.1 6632692.4 6760831.6 6759168 5007864.2 0 8650528 8978325.2 5348462.1 6892026.4 7400127.7 12444444.3 5125091.1 6992253.6 8195655.2 12682006.6 6750089.8 0 7721993 7142058.5 5875519 9034127 8219312.5 8782177.7 5246411.7 8890558.5 10287794.8 5731660.1 16797256.1 6890634.1 6086152.2 6221395.2 10143323.2 11243362.8 11446375.3 9079562.2 7357577.8 6902053.2 7327546.3 5976171.3 8740721.8 6874878.2 7835774.7 2258864 0 2617166.8 5329780.7 9059065.4 8436872.8 8621095.1 7448602.5 8442882.8 6188155.9 0 7147857.9 9442728.7 10424028.1 5495953.6 11614533.8 7537995.8 8649473.5 8809841.9 5598707.5 7990659.4 7127997 10363416.9 6426553.1 4993640.1 7183732.7 11456066.9 9267665.6 9055253.3 14959574.4 11530966.4 7735033.2 4653886.2 4714320.1 5746017.4 7429256.8 8709539.1 6134660.3 7006039.3 7201642.4 6484352.9 5587610.3 5994015.2 10044250.9 6638778.5 7488064.2 8001630.3 3834247.7 7300824.3 5716888.5 8887386.8 10073396 3902360 6562894.1 5416271.3 7388374.5 5831733.3 5673529.5 8509163.7 8167318 8402477.8 7334573.2 4086995.4 6327058.1 7414652.5 7984324.6 8444307.4 5806171.9 10728785 5925734.2 7559190.1 6719631.6 12257359.3 3577728.9 7108694.3 3785915.7 9031136 9158597.3 7155224.7 11423579.2 9216840.6 13073811.9 0 7876618.2 9990057.1 5166377.5 9743682.4 10714553.9 9978744.3 9532074 12117683.2 8723468 8712192.8 7300732.4 10155659.3 850.6666_38 - - - - - 850.6666 38 4 851.3974_27.2 0 0 0 0 3456509.9 3106617.1 3765049.9 4982542.7 2389522.3 1228465.6 0 3739230.8 3665894 7475494 3329246.9 0 4926305.7 3961610.6 0 6282744.6 2769144.3 0 6187115.1 0 22811253.1 0 0 4746718.7 13702089.2 2842079.4 6323022.8 3217148.5 0 2667269.9 3298167.5 0 3779134.9 3019932.4 4256879.6 6388942.9 734283.9 0 0 2254922 0 0 8368344.8 0 0 0 0 0 0 0 3650447.3 3404708.4 4023275.5 3977084.6 3937234.5 4533360.3 5143520.2 4117061.9 4589701.6 4231114.1 5532037.6 3228155.1 3032896.2 3868126.6 0 7870472.4 4855348.6 6223928.3 3152087.2 3784147.2 0 0 30348457.2 0 5486572.8 3744922.1 4754218.9 4506418.1 4301983.7 3949118 0 3543883 4686445.7 4589150.4 6437711.9 3013677.5 3562683.5 5072210.3 6620571.8 3885592.6 0 3325384 0 0 0 0 0 0 0 4055746.2 0 0 2336212.3 2093140.7 13237888 6860738.3 2227741.2 4877112.5 7072473.6 6436139.7 0 4723278.3 0 0 2109020.4 1614186.2 4978520.2 0 1983026.6 0 0 0 0 9442270.1 2788745.7 0 2845046.7 0 0 5465488.1 4979641.7 3535235.7 4348103.3 0 6767308.6 0 7257184.7 662262.8 2891510.8 9389249.2 0 0 0 0 0 0 0 0 3186663.3 4718737.4 0 7585762.5 0 16022410.5 2575617.4 0 4550438 4197334.7 0 3597097.2 0 0 0 0 11736833.2 3572100.4 4102799.1 2763116.6 3822959.4 0 0 0 0 4874052 0 7011415.1 0 3811499.2 4422978.6 0 4102532.4 4082812.1 2612645.7 3072397.8 21686700 3410262.9 2532931.1 5069363.2 0 0 0 3065689.2 0 0 0 0 0 0 0 3824453.4 5322115.7 0 1537841.5 6443844.7 0 0 9455937.4 0 11008298 9705632.6 0 3347066.2 0 1311100 7165903.4 10941133.6 4052757.8 0 0 0 0 0 0 0 6745518 2768688.2 7608725.4 4191731.5 3211470.1 6271599.1 0 4581003.5 322068.1 6025882.4 5459392.1 7321944.1 4140719.5 0 8330831.4 0 0 0 0 851.3974_27.2 C10658;C12512;C15382;C15440 Magnoshinin;Eplerenone;Estra-135(10)-triene-36alpha17beta-triol triacetate;Estra-135(10)-triene-36beta17beta-triol triacetate 2M+Na;2M+Na;2M+Na;2M+Na Multiple NA;InChIKey=JUKPWJGBANNWMW-VWBFHTRKSA-N;NA;NA 851.3974 27.2 2;2;2;2 851.5985_35 0 5591433.1 4767750.1 4447954.5 0 0 0 0 0 0 8278532 0 0 0 0 0 0 0 5052672.2 0 0 0 0 1263817.9 0 4598383.9 5140369.7 3412950.9 0 6080085.2 0 0 5669701.4 0 0 6143152.3 4741298.7 0 0 0 0 0 0 0 0 0 0 0 5933539 4427497.5 7155380.5 6650520.9 5789612.4 7495596 0 0 0 0 0 0 0 2938693.9 0 0 0 0 0 0 0 0 3052794.5 0 0 0 5243327.7 5774926.9 0 0 0 0 3736960.5 0 0 0 0 0 0 0 0 0 0 4695134.8 0 0 0 0 0 4122778.6 6229831.1 3511419.1 3054417.3 4870832.7 5532181.6 0 0 0 0 0 0 0 0 0 0 0 4791347.6 0 3530463.8 6105648.8 0 0 0 8256997.3 0 5282095.2 0 0 0 0 3209137.5 0 0 3095671.4 0 0 0 3907496.5 0 0 0 0 0 0 0 0 0 0 4857965.7 6438134.7 4940848.8 5586259.3 4980518.7 3732370 0 8138253.6 0 0 0 0 0 0 0 0 6250796.6 0 10108700.4 0 0 0 4619290.6 0 0 0 0 5071558.4 4180849.4 7460244.7 4854931 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6656152.8 8385572.6 3635137.9 4082973.9 4293603.9 4699023.7 0 0 0 0 0 0 0 5512931.9 0 0 0 0 9443104.6 0 0 0 0 0 0 0 3679524.2 3423879.7 0 0 6601612.7 0 0 0 0 0 0 0 0 0 0 0 7363382.2 0 0 0 0 8491113.3 5604433.7 4408638.4 0 851.5985_35 C10811 Jervine 2M+H Unique NA 851.5985 35 4 851.6718_38 4409431.7 1698785.4 781148.6 2149219.9 5061910.5 4355361.3 3537848.1 6191926.2 1982504.6 292137 1222372.1 2329833.2 2939818.9 614277.9 1929961.9 6158110.5 748900.4 3050421 4826276.9 2765151.9 5617819.4 1834006.1 0 4466490.2 1390328.2 2737710.1 1063422.8 0 2469169.9 4960164.2 4432156.7 0 810170.6 5996898.3 2005560.8 5488665.6 3867220.2 2737634.1 1244337.1 371768.9 2375116.9 2942512.4 4087823.4 4177744.6 4089135.5 3113432.2 4627238.8 1338155.6 89123.8 3623821.1 3151610.3 2249177.9 1933874.8 7762929 3144087.2 1615540.4 3240485.3 2569979.3 1728684.9 2332649.5 849058.9 0 346863.3 2318334.8 3439635.1 3240436.5 705907.6 4091779.3 2926629.5 2602783.4 0 3842804.5 2578105.2 4440278.8 1657224.2 9208059.7 2597021.4 2600897.4 1455764.6 1728325.6 3167845.4 2565022.1 5324253.4 1053448 3933677.6 3561370.3 4261466.4 3359701.1 2399156.8 5683131.9 1920388.6 733534.8 2742214.3 3782973 567975.9 3656530.3 1500347.9 3739431.4 2344778.7 2137117 4340939.6 1598448.2 3126048 6138622.2 2542497.1 3575660.7 3469015.7 1255445.1 1331402.7 0 641648.4 1262539.2 1720042.8 534418 1481057.8 2506090.7 1872154.7 0 581422.3 4890114.1 3125350.3 0 2276869.2 4575620.5 5399407.6 2714844.4 0 708630.7 3082912.9 1982003.3 4403735.1 3100773.8 3661447.1 2142514.5 2863838.8 4702970.1 914551.4 5225294.8 1874338.9 5342455.3 1991766.4 5341954.7 5893165.6 2533859.4 2473026.2 588810.2 1764592.2 4263864.7 3362604.6 0 2609895.9 2711129.7 0 2669991.8 2123596 4233727.5 2188500.5 2941224.8 2455004.1 2305079.4 2704679.4 2605520.9 0 2065335.5 0 3666036.5 2497749.1 4968349.9 1837943 2064827.3 3247195.7 0 2975264.8 5177745.7 3250723.6 0 0 2536520.5 2483856.9 3069830.5 3999313 4177854 2479983.3 2539199.2 0 1959363.7 13263258.2 2803563.5 1758327.7 2118560.2 1908275.6 2802349.4 1915425.5 2506487.2 1469362.2 3618314.8 2097774.1 0 2573260 1952662.9 2719188.2 3652842.5 4478523.3 6505400.3 2510480.2 1191608.5 2990186.4 4329240.8 1223020.7 0 5540771.2 2238307.9 1775848.4 3177313.6 396405.3 884739 1988841.7 1133874.4 955597.2 36690.2 2879493.9 1998739.5 1455685.9 2384051.4 4695696 0 3659078.6 3210674.2 6773714.6 1411465.1 2832790.1 3388760.4 3060745.3 2763937.7 0 3275813.8 1766556.4 1430957.1 1238166.2 3353271.6 3929602.3 6404725 3573058.7 3174416.9 3721047.8 4065831.8 5790932.1 851.6718_38 - - - - - 851.6718 38 4 852.4005_28.5 0 4285587.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3313036.7 0 0 0 0 0 0 0 6802902 2273135.3 0 0 0 0 0 0 0 0 0 0 0 0 0 3376622 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4334906.6 0 0 0 0 3338726 0 0 4334388.8 3428453.5 0 0 0 3364347.7 0 4969571.9 0 0 0 0 0 0 10906908.3 0 1868956.8 0 0 0 0 0 0 5548842.2 0 0 3787164.2 0 0 0 4064464.4 0 0 0 0 234828.9 0 0 0 0 0 0 0 0 0 0 0 5847378.9 0 0 0 2925447.7 0 0 0 0 0 0 2707662.4 0 0 0 0 0 0 4442376.4 0 0 0 0 0 0 2940095.9 0 0 0 4071043.3 0 3381318.6 0 0 3958585.1 0 0 0 0 0 0 0 0 0 2806322.2 0 3644814.7 0 7750003.9 0 0 0 0 0 0 0 0 0 0 0 2876408.4 0 0 0 0 0 0 0 7042064.1 0 4889448.1 0 0 0 1416495.6 0 0 0 0 10298904.3 0 0 3700959.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2796380.3 0 7982672.2 4726184.3 0 0 3641722 0 0 0 0 0 4153645.1 0 0 0 0 0 0 0 0 5674673.1 0 0 0 0 2503609.9 0 0 0 2784269.6 0 0 0 0 3647725.8 0 0 0 0 852.4005_28.5 C06917;C08166 Clomiphene;Toremifene 2M+ACN+H;2M+ACN+H Multiple InChIKey=GKIRPKYJQBWNGO-OCEACIFDSA-N;InChIKey=XFCLJVABOIYOMF-QPLCGJKRSA-N 852.4005 28.5 4;4 852.427_55.9 6273296.4 2339285.5 6227119.7 12526218.7 7313982.4 8617759.2 6210627.6 6941253.2 8405248.9 9585654.6 7691048.2 9564510 7102177.4 5556522.5 9867056.3 6414790.7 8582780.4 7160191.3 5980609.3 8578325.8 8129645.6 7855082.3 8338404.8 8845473.9 10310527.4 10038454.7 10492792.9 8470591.6 8422155.8 8629623.1 9188893.8 7923948.3 5911737.4 6775488.8 9135299.5 9513030.1 7316519.4 6716884.9 8258820.7 8379428.2 8377295.9 7863686.9 8948858.6 9017162.1 7101206 9107707.3 6446601.8 6550901.1 9627664.7 8410695.9 9072025.7 7983945.3 10375066.3 10185183.1 6358745.9 8521112.4 6730420.1 7938771.8 6610535.4 7497954.6 7379683.6 7265598.4 9997894.3 8304320.9 8716335.7 7922454.8 7230136.3 9579868.5 9640211.8 7721388.7 8722321 7816018.2 6024332.2 9796009.3 9321075.4 9490133.7 12665402.2 7804889.1 7372894 8842588.4 5533385.1 8408671.6 8501068.1 8753506.9 8045594.7 5351239.4 7784958.3 13715008.8 8835962.5 7627764.1 8361146.6 6058984 8429247.6 7848643.5 5443679.5 7634146.4 6668614.4 10050341 6501657.3 8425229.1 9557414.8 10206363.6 8856030.6 8953420.6 6769314.8 6064611.2 7510417.3 6528834.4 8833754.1 7737488.9 6286077.6 4604164.1 7261225.5 9254814.4 8932047.6 9057048.3 8411608.8 7654409.3 7579449.2 6337940.9 7301938 9433302.9 8323450.7 8671911.6 6719813.3 7447178.3 11086025.9 9375305.4 7835950.1 7016995.8 9885534.6 5978954.8 5715983.3 7082468.2 7941415.6 8154220.1 7075506 5239002.2 8108548.7 7873896.3 9338101.1 7819050.7 7920873.4 7028821.3 7527803.4 8805160.2 10615420.6 12620531.1 11563629.2 7098911.4 10596922.6 5889175.5 8469911.7 8785743.3 12353348 8371653.6 7761301.2 14804721.1 5684614.9 8322904.2 7059150.2 6328705.5 8934467.9 7887021.2 7586222.6 9048664.4 7066780.7 6780485.3 6748178.5 6784597.1 7913697.8 6984361.2 7791270.2 9904715.3 6449596.7 9070682.4 8238787.2 7916700.2 8780561 9563966.4 9643848.1 5674172.2 7635201.3 6494700.5 7621257.5 7690853.1 7656201.8 7006059.6 7294783.7 7762315.2 7421882.8 7587823.4 8321523.2 6801522.8 9549580.2 9037051 10512301.9 9012054.6 8067235 9379968.8 10285959 9873896.7 8084624 11719249.6 10279546.1 8736639 9539024.4 8066600.4 8980513.5 9543311.1 10395390.8 9395045.9 8801403.6 10088104.8 5965408 8149343.6 6387546.9 6867194 8711439.9 8453662.8 10051745.8 7330929.9 9741163.7 8362211.1 6269637.2 7614423.3 7147946.7 6193172.5 6168063.8 4863189.8 7635734.6 9042348.8 4364866 8727708 0 6045553.2 8638308 7966772.3 7746551.7 7944577.2 7269223.6 6256844.6 6191662.4 9692215.6 6779357.9 8038398.7 7420506.6 852.427_55.9 C15703 Tubulysin B M+Na Unique NA 852.427 55.9 4 852.5596_43.2 929838.5 0 0 0 2656870.2 0 1370103.6 4842275.9 0 0 0 2442738.4 1251962.6 0 3134753.3 1904054.9 2086512.7 1533048.4 0 0 1249938.8 0 2656205.4 0 2766576.5 0 0 0 0 0 2149554.5 2179017 8087144.7 1260953.8 0 0 0 0 0 4879150.7 1063059.1 1113463 3506517.6 8723935 5565495.9 0 0 0 0 0 0 0 0 0 0 1657954.5 0 0 4355675.7 0 0 0 1497929.7 0 0 0 0 1584198.3 1565402.3 974320.9 0 2648241.7 0 0 0 0 1529896.7 0 1272361.1 0 0 0 0 2823875.9 0 0 9228373.4 4926444.7 0 1454296.4 0 0 0 983603.6 3277953.1 4444200.5 1810253.7 0 0 0 0 0 0 0 0 3051841.6 1886197.8 0 1514061.6 0 4852368.4 0 4154868.7 0 0 0 0 0 7662632.6 5122962.4 3285169.3 0 1062847.4 0 0 0 0 1306653.4 0 0 0 0 0 0 0 0 1226641.9 0 3020827.5 1782335.1 0 0 741061.4 1519716.4 0 0 0 0 0 0 0 0 0 0 3237467.2 0 0 0 5881428.6 0 0 0 0 0 0 0 1165027.3 1349777.1 0 3372515.3 2186387.5 0 0 0 0 0 2892268.8 0 0 0 0 0 0 0 1393284.8 0 0 0 0 0 0 0 0 0 0 8387576.8 0 0 0 0 0 0 0 1305285 0 3833289.3 1488002.8 0 1165197.6 0 0 5335815.5 8455288.4 1791090.4 2637526.8 0 4698217.4 0 3364427.8 0 0 0 0 0 0 0 0 1939406.3 1314974.5 0 1007291.1 0 0 0 316942.8 0 0 0 0 0 0 1855678.8 0 0 0 0 0 852.5596_43.2 C17708;C20534 Fortimicin A;Astromicin;12-Demethyl-1112-dehydropaspaline 2M+ACN+H;2M+ACN+H Multiple NA;NA 852.5596 43.2 4;4 852.6106_35.3 0 5534126.1 5175361.8 4946295.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8140515.4 0 0 0 0 8815626.5 0 5406774 5475462.9 3529986.6 0 5016874.7 0 0 11871907 0 0 12717348.6 6448512.5 0 0 0 0 0 0 0 0 0 0 0 5049435.9 5792385.7 5015107.2 6080266.3 4889538.4 4309835.2 0 0 0 0 0 0 0 8442013.2 0 0 0 0 0 0 0 0 8737915.8 0 0 0 6237625.6 7081305.3 0 0 0 0 5323423.4 0 0 0 0 0 0 0 0 0 0 10558302.5 0 0 0 0 0 4389086.7 5989012.5 4355204.5 5798058.8 5899683.8 5642348.8 0 0 0 0 0 0 0 0 0 0 0 8326518.1 0 8886687 11465813.7 0 0 0 11249031.5 0 4414462.5 0 0 0 0 7232057 0 0 2789875.4 0 0 0 5312378 0 0 0 0 0 0 0 0 0 0 5906066.2 5088577.1 4965240.1 6294410.6 7013253.7 3753233 0 9663979.7 0 0 0 0 0 0 0 0 12266213.8 0 10957298.8 0 0 0 8392254.6 0 0 0 0 4850538.7 4018085.4 7058613 7343747 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6845352.1 7653527.6 3719436.2 5551645.7 4721792.3 5059092.3 0 0 0 0 0 0 0 8611741.2 0 0 0 0 0 0 0 0 0 0 0 0 6247752.4 4960873.3 0 0 13644934.7 0 0 0 0 0 0 0 0 0 0 0 10091000 0 0 0 0 5713116.6 5178706.8 4211361.3 0 852.6106_35.3 C08670 Cassaine 2M+ACN+H Unique NA 852.6106 35.3 4 852.6823_38.5 0 0 0 0 5353019.3 0 0 0 857272.9 0 2932201.1 6100197.2 2058119.6 4761417.5 0 2451736.4 5266891.4 2064762.7 0 5040172 5812691.6 4954797.9 8152038.5 0 4534811 434850.8 3305175.7 0 0 0 4564934.4 0 0 2493966.5 467631.1 5759416.4 2747237.1 0 6895822 0 2721177.7 3472302.4 1068170.5 7819022.3 1556840.3 0 2990807.1 1756410.6 0 0 0 0 0 5998051.1 0 1567603.9 1999866.6 1711355.6 3255414.5 0 0 0 3033576.2 15028516.4 3530877.7 5077500.4 0 4027963.7 3468898.9 3538698.5 0 4895625.5 3836076.2 4506479.5 0 0 4006693.1 4172647.8 0 2613498.7 1722969.2 1918108 0 2529631 1718654.1 3155996.6 2657687.9 2220040.6 2688565.5 4712717.6 0 0 4716913.1 4849953.3 1290592.2 3607410.6 2957146.9 419598.8 0 0 0 0 0 5708715.7 2980521.1 2649328.7 2967141.7 0 4290260.7 15984351.8 3512003.7 0 0 0 2340222 3109852.9 0 0 1484006 1794391.7 0 0 3074183.7 1596894.1 3683220.6 3283490.4 0 3012181.3 3297869.3 5954623.7 4357018.5 1852677 2425223.7 1094790.4 2939766.6 3193881.3 0 0 0 0 0 2915916.5 4294439.4 3189685.9 2606374.1 4607680.8 5410831.8 4382787.8 0 0 0 1395258.2 0 0 0 0 1958656.1 0 2307301 836755.1 1716826.3 5633513.2 0 1017741.9 0 0 5087516.1 6619098.6 6478027.4 3438867.1 4688363.1 0 0 0 0 0 0 0 1641782.6 0 5366037 0 3629243.8 0 0 899403.3 0 0 0 0 4907057.1 0 3831925.4 0 0 2616851.1 0 0 0 0 0 651864 0 3362733.2 2133073.5 0 0 2944190.1 0 3141048.2 3741927 3860543.9 0 3765137.6 12672772.3 3063993.9 1382532.6 3118403.1 1319863 3183563.4 642467.2 2439611.3 0 0 4496612.7 1653105.6 0 9485563.7 3812396.3 2152726.7 2052999.5 0 0 5362950.5 0 3519606.2 5113460.6 0 4944839.2 4455131.3 5507436.9 3955160.7 2739451.5 0 0 0 0 852.6823_38.5 - - - - - 852.6823 38.5 4 852.8537_65.7 3190671.4 1657788.3 2055350.7 2083743.4 1744289.5 1681789.9 1793663.3 2220444.8 1732125.4 2215291.3 1743084.6 1852839 1774571.4 1850403.4 1793313 1754301.1 1109719.9 1374159.7 1914523.2 1585435 1915068.2 1765543.4 1108126.4 1845778.4 1584582 1581970.4 3172001.7 1569681.1 1312641.3 1305265.6 1629308 1027906.3 1570537.3 1706649.1 1529999.9 1842069 1677695.8 1483159.6 1407773.3 1783509.4 1711341.4 1075849.2 1815483.3 1091680.5 1936679.4 1872321.9 1522594.5 1833149.7 1276910.4 1430891.2 1139559.2 1223732.2 1399502.9 1791360.8 2032469.9 1246024 1545760.1 1635934.2 1844663.3 1367352.6 1323332 1366609.5 1528842.3 1365008.8 1333255.7 1288359.5 1253285 1415783.8 1331213.5 1592161.7 1549238.1 1844553.7 2076909.8 1843871 1962879.3 2075051.4 1815483.8 1775894.5 1933818.8 1751621.3 1865792.1 1663379.6 3370281.3 1991568.2 1502489.2 1644735.8 1992081.1 1558890.7 1535318.2 1616155 1806625.2 1403646.1 1622620.3 1779937.6 1880748.8 1931530.7 2046461.4 2266983.9 2820491.9 3869189.9 2486575.8 2592281.3 2523992.2 3390190.2 2518519.1 2348212.9 3053450.5 2024036.4 1434281.4 1497394.8 1635456.7 1499652.6 1379283 1444328.8 1389663.7 1637842.3 1461047.3 1599733.8 1472396.9 1449330.9 1416280.9 1681641.6 1466880.1 1486721.1 1642114.2 1580064.3 1037639.4 1545351.9 1667460.6 1503797.5 1615396.3 1459147 1457417.1 1542055.8 1492326.1 1315888.3 1574588 850132.2 1525923 1555686.8 1525288.3 2100605.7 1428996.6 1542674.4 1491338 1386510.1 1667182.7 1349041.2 1399264.6 1323050.3 2936426.2 1896158.9 2588422.8 2655478.7 1177908.2 1340092.2 1471889.3 1373359.1 1365951.6 1374536.9 1370031.7 1340947 1456979.3 1709372.7 1167806 1931494.6 1639176.4 1567432.3 1721893.1 1309262.6 1729571 2769167.6 1747918.3 2497817.7 2469176.9 2826857 1775445 1639344.6 1654907.6 1759553.4 1693671 1659598.8 1482943.3 1463307.9 1282508.3 1434632.3 1545328.2 1581457.1 1696397.5 1618001.9 1697877.8 1656848.6 1521487.4 1327656.1 1670492.7 1676051.8 1062661.9 1384825.4 1338578.6 1158571.7 1201077.4 2217969.7 3250492.6 1185251.9 2091123.4 1357770.4 1301821.3 1427504 1394406.4 1484600.5 1486215 1670223.5 1251696.1 1575938.9 1536371.6 1510599.8 1705882.1 1360853 1458301.2 1484706.5 1964807.1 1743644.9 2889387.6 1576077 2988623.3 1607905.9 1939443.2 1708507.2 2291331.6 1748713.3 2409591.9 1599780.3 1684740.1 1533864.8 1335577.7 1648849.4 1417636.7 1717221.2 2194503.6 1643334.2 1817022 1788201 2141165.2 2308704.8 1846872.1 3050365.3 1795612.4 852.8537_65.7 - - - - - 852.8537 65.7 4 853.6142_35.2 0 2152166.8 2178927.6 2066277.5 0 0 0 0 0 0 5781521.4 0 0 0 0 0 0 0 4455130.8 0 0 0 0 3643518.1 0 3006260.9 2171335.1 0 0 4874902.3 0 0 5172495.1 0 0 3991851.1 3153892.8 0 0 0 0 0 0 0 0 0 0 0 1773024.9 1971094.7 0 0 2531059.1 3176667.5 0 0 0 0 0 0 0 3567969 0 0 0 0 0 0 0 0 2724538.8 0 0 0 0 3158062.2 0 0 0 0 2038421.1 0 0 0 0 0 0 0 0 0 0 5087782.4 0 0 0 0 0 2305897.3 2218397.2 0 2411561.4 2567038.5 2155862.2 0 0 0 0 0 0 0 0 0 0 0 4921378.5 0 3711892.9 4754253.1 0 0 0 5737659.2 0 6330988.1 0 0 0 0 0 0 0 3957837.8 0 0 0 1825211.7 0 0 0 0 0 2490293.5 0 0 0 0 2095881.3 2461159.2 0 2337288.6 2017180 1878445 0 3600717.1 0 0 0 0 0 0 0 0 3645970.1 0 5848253.9 0 0 0 4367281.9 0 0 0 0 2199478.9 1983405 3352925.3 4188837.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3502995.9 4503002.5 5780145.6 6688728.9 2638400.8 2529733.1 0 0 0 0 0 0 0 3703234.4 0 0 0 0 0 0 0 0 0 0 0 0 2937469.3 2646690.6 0 0 5891546.1 0 0 0 0 0 0 0 0 0 0 0 4181356.5 0 0 0 0 1623676.6 2154773.9 0 0 853.6142_35.2 - - - - - 853.6142 35.2 4 854.3782_56.4 0 6040443.2 5167165.4 4858604.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8916382.7 5954962 4367488.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8556615.9 0 6791896.8 6326239.7 7216448.1 0 0 0 0 0 4001718 0 0 9390871.9 0 5210284 0 0 0 0 0 0 0 0 0 0 8891576.2 8594611.6 0 0 0 0 0 2532610.9 0 0 0 0 0 0 0 0 0 5793775.5 3763769.8 0 0 0 3078373.1 0 5817201.2 7913788.8 6186276.6 4918925.2 7508920.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6532439.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7350553.5 7455200.3 10239378.7 5666535.9 10584260.8 5006199.6 0 0 0 0 0 0 0 5217152.7 0 0 0 0 0 0 0 0 0 0 0 0 0 4930611.5 5351006 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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4058061.7 5854476.5 6327171.8 6606786.2 7014270.6 7663187.3 7378084.1 4627166.2 4111192.4 5587705.9 6822522.1 6266184.2 3056234.6 9217766.1 3997764.5 0 0 0 0 8282656.1 4904840.2 5519532.4 5305459.2 4905124.8 7954557.8 7762825.1 5270245.6 5065032.1 6358861.2 5737159.7 6310728 5510832.5 5674814.3 6691502.9 7334860.5 5297623.6 5021561.5 4848223.4 5947536.1 0 6736829.7 3929761.4 0 5799779.3 1663600.5 6419565.2 5345114.4 4825626.2 7841956.1 7766947.5 7153431.4 5563772.4 4809419.3 0 4839490.7 3074558.7 5706442.7 6871375.7 5179036 6003384.6 8113550.2 8766778.6 7578709.6 7720889.2 0 4747707.3 0 0 6874968 3592619.9 5821573.7 3599808.2 5448176.3 4652941.9 6336953.8 5204947.1 5799560.7 6826507.4 6999581.3 6926947.6 8658557.1 8816229 7134178.1 4969854.7 7444953.4 3860778.8 5693295.4 5733691.2 5588600.1 979502.3 5307618.7 6737767.3 6927023.6 5328220.3 6518324.2 7558299.9 7301438.5 6235799.9 4554229.9 6915115.5 6592370.1 3051096.2 6604711.8 6764666.6 6545667 6980436.4 6361712.4 6001462.8 5851699.4 6822144.7 5757688.7 7534595.7 0 0 3977204.2 0 8604306.5 3803525.8 5155616 6127291.8 4874790.6 3173993.8 8036306.4 7379961.8 4958110.2 6981974.5 5199356.4 5094170 9218144.4 6062845.6 7602514.7 5917701.2 3670625 6406433.5 3603129.6 5098326.3 5261710.3 4080158.2 4702112.5 4808331.9 5679998.3 5909890.4 5498073.2 6652533.1 5995557 7550254.2 5518954.1 7693361 4704202.9 6691097.5 0 4746297.4 7160711.1 6771550.2 7299278.3 4982126.1 5715967.8 8236520 6372227.6 8279851.3 0 0 4539389 854.4232_56.1 C14648;C15724 6alpha-Chloro-17-acetoxyprogesterone;6alpha-Chloro-17-hydroxypregn-4-ene-320-dione acetate;Nostocyclopeptide A2 2M+ACN+H;M+ACN+Na Multiple NA;NA 854.4232 56.1 4;4 854.5689_33.8 3721919.3 4222908.5 3900207.4 2782834.7 2933528.8 6954820.4 834558.5 3606088.4 1774052 3425078.6 0 1518666.3 3163486.6 3918735.8 2674938.3 2222552.1 2398617.5 4079508.2 0 3509288.5 3386966.9 6190603.1 1980315.6 0 2993019.1 4768835.6 3565152.9 0 4664271.2 0 2104437.9 6389017.8 0 3566665.5 14196926.9 0 0 4383846 2707333.1 4067248.6 2274754.1 3931178.5 2624614.9 6369116.3 2507631.4 5290817.4 3240481.1 4370074.7 4831027.1 4187875.8 5846492 4868350.4 4613471.3 4564876.8 5855697 3426268.6 2663716.9 1053832 2666628.9 2164264.6 3917469.9 0 2151322.3 6060804.3 2652338 5358198.8 8284497.7 2134735.3 2023359.6 4588438.3 0 1900927.4 2576038.3 3594809.4 4922554 7023910.9 2229326.4 1634792.9 1214216.9 4724600.3 6418817.9 2242010.3 11021174.6 4638015.7 3639907.1 6464513.7 2376514.9 1047928.7 4949646.8 0 4986558.2 0 1337267.2 6919415.3 3286485.6 2415273.1 2820211.7 3135496.7 4381792.3 4368071.9 3628827.5 2868799.6 4418135.5 3717897.8 3266487 0 2856533.9 3583242.6 3595707.6 3697767.9 3107427 2748358.3 3725266 3323700.5 0 2943756.2 7727481.5 0 3462099.7 2957636.3 3198190 0 3641785.8 3698319.3 5021641.8 7451689.1 11476484.9 3015788 0 2790949.7 2631242.2 0 4627005.8 4746908.7 2209674.5 0 2627814.6 13805705.4 3248200.6 3409459.3 2599525.1 3437320.6 3472029.5 3482131 3520538.1 6765645.3 4532517.6 3936812.1 4807432.7 5116543.2 2657148.6 3251816.6 0 0 6190886.8 3956993.7 3149658.1 1755836.7 0 7617688.2 1806089.8 2978052.7 0 2224467.4 0 13745602.9 3518570.2 2488159.1 0 4206743.3 2710969.8 3131336.3 2787519.3 3848959.3 3643312.5 0 0 5249609.1 5526411.5 5427867 3439774.1 3719118.4 2394224.4 2409802.4 1454243 2994046.5 3613667.4 4519752.5 4211683 3310691.2 1388873.4 2296883.4 4909927.6 2498486.4 4292054.9 8116434.3 4791014.2 7005558.2 3515535 5296131 4333707.7 6753681 3118127.3 3828877.8 7676255.6 3022834.3 5861794.5 4034355.9 1287375.8 0 2159918.3 2058186.1 7670737.8 2061400.2 4671058 4971527.6 2306114 1442293 5660004 4048417.3 6499919.3 0 4486221.1 4068547.2 3064388.7 2128097.5 0 2201061.5 1160004.9 4960371.8 1185033.2 7011536.3 8042248.4 2214192.1 0 3430953.5 6534143.5 2802458.1 0 6226972.1 3453483.8 2410720 1720352.7 2616069.5 2341480.3 3108436.1 1906989.3 854.5689_33.8 C13888 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-1-myo-inositol M+NH4 Unique NA 854.5689 33.8 4 854.8088_64.3 0 1658920.1 851271.5 871872 0 0 1316089.5 2374662 0 0 932699.8 670721.8 1775295.7 0 2878893 1570647.1 708505 1998105.1 0 7446527.5 3348600.6 3130947.7 1338706.6 2409228.3 1198587 807291.3 1156921.4 971344.3 1181451.3 0 813298.1 2630387 391619.6 1899536 738332 0 0 1056562.1 0 0 6877933 1302654.3 782207.4 1325113.1 1574015.3 695957.8 327856.7 774186.3 749350 972019.5 1608750.4 2217516.5 1328867.5 2025745.9 0 613324.3 4522044.6 332892.5 1617534.4 0 921416.4 0 1735902 3572374.3 2234712.8 946798.2 332824.6 0 1545722.5 0 2451618.1 1732050.7 0 4929041.1 1365724.5 825126.8 1308755.3 1105106.6 2373702.1 661054.8 6795369.6 358249.7 0 1597581.9 2541597.5 638796.3 136559.4 0 212200.3 1357127.2 644452.6 164135.5 1149907.8 3570096.2 738347.9 985565.4 1222874.6 911572.8 1057999.8 2894181.3 2102468.3 1166773.2 1406803.8 2309964.3 0 345848.9 1269874.1 1157537.1 415238.4 783531.3 1850432.5 216504.9 5337140.7 535318.4 1788521 0 6897791.4 0 453308.4 2000015.3 997648 788667.8 600223.1 1389611.3 0 1300542.1 0 291079.9 0 769397.7 0 552707.3 465680.7 714975.6 2092407.3 4318948.6 1095488.5 1071495 693960 393317.3 1488112.4 2324067.4 1011829.7 0 3228403.1 756770.3 2426706.5 1504982.5 3626254.3 1478064.5 1371777.3 843668 2701122.9 3971272.5 1113034.1 0 1096330.8 1089252.5 874681.9 2200230.2 651474.5 0 642439.2 0 1179818.7 485371.9 846688.9 642191.9 783107.1 646079.9 1142822.6 888103.8 594340.9 1169604.3 850685.1 644868.9 2376136.2 0 1280439.4 0 7129980.3 1653919.7 0 2051425.1 4202130.8 1782768.6 1508810.3 1532729.8 641162 2800425.2 7212243.4 703562.6 0 753821.5 1321118.8 4089080.3 1866753.2 1095908.4 1770853.7 2714827.3 1244084.2 1541155.2 2259189.9 0 1630360.7 677512.4 406464.6 0 1371937.1 1955871.3 1469809.8 883386.2 2877596.7 2003399 920835.1 0 0 653818.8 2700255.1 9047215.2 857451.8 1255131 1186453.1 1426840.4 0 2174235.8 0 1374054.1 0 3122686 628227.8 929460.6 758057 1385757.8 0 0 362481.4 1274508.1 940393.9 0 657222 739822.8 0 1244803.9 1013240.2 1886622.7 1022960.7 854.8088_64.3 - - - - - 854.8088 64.3 4 855.5726_34 8841904.9 0 6020082.4 3696424.6 2023937.8 3847370.7 1095241.8 2604012.1 1801904.9 0 0 949696.5 0 2408823.8 2882218.2 1938511.5 1844396.8 2502966 0 1927322.8 2891161.9 4122602.2 2463665.6 0 2303575.1 0 0 0 3455997.3 0 0 2299877.4 0 1117659 6743947.3 0 0 2151678.2 1155357.1 2479855.5 0 3026552.3 2160960.3 1348319.3 2658030.2 4407765 2330512.7 1579436.4 2799925.6 0 14022509.9 1309638 2743499.8 1798140.2 3508922.8 0 1404188 0 1753424.5 2412280.4 2561051.7 0 4583962.4 2802117.4 1769762.9 0 3968870 975369.4 1336696.8 1734252.4 13548653.6 0 2508111 2326434 1939338.6 10589383.6 2078593.4 2858658.9 1413061.7 2873387.1 2681640.7 2775875.3 8626979.6 0 2763792.6 2839428.8 944743.8 2310352.1 2325819.1 2165702.6 0 2712844.6 0 5828489.7 4369941.5 2054673.6 0 1816186.2 0 0 2623745 1706003.1 3911620.1 3175264.6 4374481.6 0 1440603.6 1527143.1 8521436.1 4170095 111124.3 0 0 381059.6 0 5513457.9 0 0 2090329.1 1751334.1 1188098.2 0 1966709.5 1273690.9 5686186 3416027.2 0 0 0 1513236.7 0 4480070.3 1506591 0 1445793.7 4534331.9 1992927 0 0 3415820.3 1272881.7 8528379.6 1268141.8 2023031.4 9872544 1620052.8 3146004.9 4807019 2691896.5 1428590.9 2885071.7 626621.3 2732980.8 0 0 2240426 1133471 0 0 4823004.8 0 2193246.1 0 0 0 5623731.6 1576531.3 1409486.5 0 3432718.1 1256050 1846468.9 2209138.7 2567360.3 1904190.5 0 5232695.1 1569446 2370889.3 2953002.9 1793199 0 0 0 0 3762858.6 2246789.7 3297775.3 4649459.9 2390520.2 0 2461020 12049384.4 3488494.2 0 10444411 0 3188021.8 0 2213338.9 2425373.5 2807756.3 4087052.9 2351427.7 4425577.8 3751074.2 1974937.5 1561446.5 2929643.6 0 0 265946.9 5094801.9 0 0 1324975 0 0 5984396.7 7961743.3 2455783.1 1385531.2 3641452.9 2206761.8 12910541.4 971634.7 0 2958509.6 0 2437964.7 715209.5 2535284.5 4532480.4 1309491.6 0 3096978.4 4746071.4 1673685.8 0 3354200 4917332.8 1043300.8 0 1732291.9 0 2120051.5 0 855.5726_34 C14634 Methandriol dipropionate 2M+Na Unique NA 855.5726 34 4 856.3746_56.6 1781328.1 7069666.6 6870674.9 8033317.9 3693793.7 3853949.5 3643589.3 2349007.1 3668188.9 3886029 2753731.6 2875030.4 2520674.9 2873646.6 3387476.3 2875168.4 3905358.8 4879230.8 5008377.5 4914861.5 3587198.7 3490768.5 3618379.1 3463895.9 3649707.3 6500677.3 7659475.7 6492874.1 4453647.8 4541059.4 3450675.4 4651324.8 4400350 2750788.6 3313359.1 2652898.1 3406866.8 4308214.7 3642085 3723480.5 2463409.6 3928870.6 3558447.2 3105105.7 2735160.2 2971120 2750831.1 2182434.1 6401670.1 7497877.5 8170815.1 8482377.8 6213395.4 5984963.1 3641152.1 3580565.4 3487689.3 3325266.6 3713560.9 3485693.1 3055074.7 3612147.9 4291177 3587124.3 3306061.9 3362702.2 3518969.7 3136999.1 3402098.2 6236006.9 2835873 4523677.1 3415867.4 2792858.2 6087038.5 9003455.6 3259195.8 3260002.7 2969670.8 4062511.6 3292630.3 3790888 2926847.4 2751323.3 2955160 2783884.1 4001330.6 3472760.1 3232362.8 5355933.4 3816428.5 2793501.7 7571530.9 3656103.6 2814557.4 2675497.8 3096420.6 6295630.6 7939655.3 6953460.6 6717027.8 4685097.9 4790785.3 3910089.5 3191071 2144712.3 3201272.8 3760374.6 4143170.4 3184916.9 3336174.4 2624152.5 3182295.4 3771007.2 3589981 3773488.3 3812996.4 3208947.1 3879308.4 3618956.8 3838298.2 3053428.4 3852966.8 4523871.8 3824851.4 3924872.6 7598671.2 2690022.7 2714382.1 3082849.3 3424003 4119762.8 3250107.8 4231388.9 3796419.6 3274151.2 3115726.1 0 4834898.9 3414442.3 2468247.8 0 3999378.3 3871059.6 3156441.1 5438953.3 9376585.6 8901558.6 9057335.2 7415011.7 10267935.5 4481611.4 4194594.3 3406716.6 3819370.5 4532871.4 3303263.9 2583468.6 4099471.6 4523199.9 4784513.7 3967143 4414199.9 4349910 3668754.3 5111591.1 5932834.6 3880190.6 4645519.1 4829210.4 3258515.8 3838680.6 2926128.9 7303234.7 4742323.1 2494662.2 3116488.9 3723250 2687493.9 3195640.6 3512486.2 2904327.1 3475001.8 2847895.9 3197056.5 3667606.2 2932940.9 3276446 3347581.7 3454798.3 3002916.4 2819533.9 3226222.4 3143502.8 3157977.6 3447297.4 6074758.8 10141331.7 4554178.9 5886686 5149474.8 6847845.3 3326518.6 4710074.7 3694111.1 3193213.9 4139433.9 3240742.8 3756699.9 0 3640037.1 3090715 6637523.2 3638710.4 3329655.8 3388963.3 2702603.3 8215710 4157357.4 3355173.3 3642058.3 5062195.9 8688589 6079593.4 2774703.3 3619202.7 3290489.9 3056124 4375571.7 2975405.1 2299144.9 3404503.3 2473806.3 3168804.7 0 3002251.2 3496593.2 1018616.2 3895935.9 3731536.7 2694825.1 3488551.7 2966866.8 7881720.6 5619896.1 5864086.6 3219743.5 856.3746_56.6 C15927 Leucokinin I M+H-2H2O Unique NA 856.3746 56.6 4 856.4639_55.8 2600173.9 3774042.4 2805558.9 3383521.7 3276222.7 4515822.5 3758479.4 3705769.8 3969046.8 4163050.4 3539248.8 2563407.2 3893678.4 3506154.2 2422668.5 4657628.1 2463427.6 2586528.6 2276207.7 2494643.2 4107542.2 4544217.3 4099129.1 4218833.4 2957223.2 1751231.3 3254038.9 1860958.1 3349046 4989919.9 3673547.4 3895763.4 2629002.6 3591203.7 3692332.1 3035257.5 4111604.9 2719883.3 4357797.1 3827130.2 4244447.4 4109303.8 4675301.7 3913730.4 3013701.7 4254221.4 2598598.8 3745856 2881462.9 2594941.8 0 2748070.8 2484832.9 3164333.8 3330096.7 3283792.8 3328056.3 2562166.1 3648908.3 3448357.1 7992676.3 3486362.9 3463490 2631396.4 3154259.3 3863695.8 3878463.3 3319708.2 3395463.3 2793636 3429335.5 3207694.7 3516691.4 4214784 3017575.2 0 3781749.4 3811536.1 3573087.6 3564875.5 3129561.2 4106534.8 4279106.5 3705057.8 3948625 3202135 3139579.6 3106697.4 2685675.6 2808280.1 4279220.9 4094581.2 0 4027190.3 3497888.4 2921637.1 3796741.2 3263091.6 0 2683350.9 2633159.4 4184187.8 3248501 3901958.9 3097103.1 4699234.5 4375592.2 3338340.9 4348954.1 4439194.6 4463623.1 3566700.5 2218056.5 3487989.6 2798923 3527984.7 3654484.3 3617363.4 3404057 3529410.3 3163311.1 3846611.6 2816560.4 2328092.1 3946734.4 2959211.3 3952143.8 4046857.6 3595900.2 2404289.4 2760560.9 3260296.8 4026422.5 2643834.4 3528666.1 2375266.4 3284364.5 0 2453791.1 3296047.4 4997740.8 6038826 2732433.5 3070568 4089794 4043575.9 2778609.4 2761449.1 2538531.6 1332542.8 2747308.8 2105617.9 2826572.4 3214871.3 3794503.1 2998909.2 3220880 2754997.1 2696952.1 2541338.4 3185092.3 2972903.2 2986262.9 2609474.8 3978335 2570516.8 2863803.1 2451127.9 3069396.6 2790660.9 3608564.2 4142441.9 4192131.5 4030445.9 3228575.6 4869794.3 3856691.8 3675892.5 2951861.4 4423444.9 4111490.7 3254668.4 3919597.7 4741784.3 4144673.7 3047138 4442559.1 3159953.9 4310422.1 4464748.2 2655759.1 2941380.3 3875929.4 4346670.3 4382606.3 4418637 3399804.8 0 3128818.2 2095579 2593585.8 2908592.8 2533662.2 3838958 5285212.3 4084649.9 2980601.8 3826370.9 3261229.8 4571898.5 3763171.2 4250046.8 3742152.6 3588936.8 3716726.5 3775208.3 3155871.3 5835999.9 3324426 4096607.6 3287559.1 4424843.4 0 2215678.3 3128860.5 3301819.9 4677099.4 2972383.8 2249182.6 3446287 4181854.2 3476424.8 4542544.8 3567389.2 0 3254257.9 3164972.8 3682457.9 3433462.6 3732647.6 2450953.2 3336182.1 3007846.7 0 3654887.9 2070477.2 2876117.7 856.4639_55.8 - - - - - 856.4639 55.8 4 856.5833_38.3 5515286.3 3354994.2 2715250.4 2696442.3 2903159.8 4090154.6 2251618.6 4065099.6 0 0 0 3894717.3 4660157.6 3649444.6 2257232.9 4296320.3 3383443 3094476.3 0 4904544.8 1196339.2 3357819.8 2158172.5 0 4683464.9 2850291.4 4165647.2 0 2217169.8 10723147.4 9330563.6 6750851.7 0 1873732.5 13460946.9 0 0 2212001.7 4110286 6102739.3 3358264.2 4398712 1814708.5 3348644.1 25039.5 4406470.7 6347331 5368254.4 2614298.2 7853269.4 2785256.8 7022394.6 4565768.5 4255196.1 4737977.4 1681755.1 3542143 2324131.1 1560442.7 2574046.5 8230927.6 0 1026145.2 6284422.6 8860279.7 5125346.2 6981209.9 2782931.4 2709021 2809144.8 0 3887964.7 2541334.3 2694227.6 4219325.5 4535226.8 3365436.2 2879652.3 2759832 3962100.3 0 4138209.5 12805783.5 4590808.4 2306885.6 7026878 2791539.1 4774321.8 2573494.3 561288.5 7260024.8 0 4232246.6 3964383.2 3397754 2074381 3812475.7 3198514.5 2822496.6 3630754.9 4680812.6 3520826.5 3500547.9 3323652 2845664.7 3008813.7 3757854.9 3475210.8 4373082.1 3734035.7 4076576.5 2724364.9 2806574.9 2886377.3 0 3936621.6 11745379.1 0 4300088.5 2976683.5 4057324.2 0 3582211.3 3021482.2 6339398.4 4776736.7 12326292 3608525.9 0 4936204.5 3050346.9 0 4753564.3 3511371.3 2480121.1 0 4318085.9 16697068.5 2833646.1 4353306.2 3617917.1 3862222.9 3401541.7 3637879.2 4834187.9 4629107.4 4249633.1 4344328.7 4215335 5661774.3 2758463.2 3038534.8 0 0 4892207.9 6066851.3 3212033.4 1374996.9 3342107.8 9428521.3 4392260.5 3212249.2 0 1780006.8 0 14657278.7 4926609.4 2764066 0 4292878 2142350 2155812.7 2843693.2 4466066.1 3056705.6 0 0 6555308.8 5789798 3558123.3 2420065.7 3082160.3 3490393.9 1283116.1 4158162.5 2882840.4 4080542.3 2607703.1 4837905.5 5709371.5 3229297.3 2511060.4 2523830.7 930420.4 3586155.2 4574240.6 4776441.8 5583435.5 10093585.8 4321730.3 3465202.7 3473021.7 2359122.2 2411802 3170271.2 2226463.8 4659109.1 8801026.5 2906023.8 0 2786737.3 0 5246458.1 4291973.2 3097992.2 3168851.1 3995561.6 2982303 7447840.4 3259917.6 1774241.3 0 3801890.9 3993609.4 842142.9 4087356.7 0 2740091.6 6813314.6 3607032.1 1838148 3895287.8 5870008.9 0 16219973.4 5401743.7 4149651 5738313.2 0 4658775.7 5664895.8 4705168.5 0 3832573.4 3370467.1 2264017.1 3597187 856.5833_38.3 - - - - - 856.5833 38.3 4 857.5742_45.6 0 15612052.9 4519853.1 0 0 0 0 0 0 0 11549892.3 0 3742594.6 0 0 0 0 0 5543133.2 0 0 0 0 7511086 0 0 3409328.2 0 0 11379659.9 0 0 7817526.9 0 0 7948361.4 6299823 0 0 0 0 13056637 0 0 0 7062295.5 0 0 0 3299598.4 0 0 6090619 0 0 0 0 0 3454077 0 0 0 3408724.7 0 9747652.7 2961095 4287412.7 0 2046868.8 0 7742222.9 2880396.3 0 0 6341202.6 0 1345714.7 0 0 0 9857949.7 5626262.7 12341953.2 0 0 0 0 0 0 0 0 10822760.2 0 0 6314510.8 5013477 0 13918127.8 6784044.5 3710814 0 2065007.9 0 0 8981077.6 0 0 0 0 0 0 6417669.3 2910005.6 0 15094650.5 0 5333144.5 10730140.1 2423863.7 0 0 5075563.6 0 0 2275550 0 0 0 2787362.9 8860108.9 0 0 0 0 0 4906264.2 0 1548496 7427283.5 0 11001668.2 0 0 0 8256191.2 8583041.6 0 0 0 0 0 0 0 5479075.8 0 0 0 0 0 0 0 3093781.8 5657075.6 0 16485803.5 3715970.2 0 0 5722472.2 0 2961804.1 0 0 0 7752447 7096372.3 9217222.3 0 6660277.3 0 0 0 0 3006478.4 0 0 0 2510021.8 0 0 0 0 0 3531115.9 0 7791555.1 5400508.4 0 0 5707267.2 3765986.9 4058027.5 2514118.6 10366015 0 0 6046127 0 0 6537609.3 0 12222257.6 2621686.6 0 0 11609038.8 7424241 0 0 2091932.8 0 0 0 4182598.4 2093460.9 0 15794562.6 0 0 10469662.4 0 0 0 0 0 0 0 2575621.9 8382508 0 0 0 0 9908348.1 0 5780116.4 0 857.5742_45.6 - - - - - 857.5742 45.6 4 857.5885_34.8 3655493.9 0 2652937.6 0 1535622.1 3509880.9 0 4579600 0 0 0 6729734.6 995750.4 0 0 1580516.7 0 0 0 4168272 0 1512324.2 8959011.7 0 6792583.5 12370225.3 0 0 0 0 0 2909360.7 0 0 12716218.5 0 0 2367546.3 5030620.1 4007672.6 0 6998266.7 11632292 5378551.2 0 2125768 0 4119944.2 3282161.7 0 0 4859572.7 2232384.9 0 3413518.7 0 7704060.8 9794818.2 1155837.2 2623083.3 0 15124412.1 1127565.2 0 4066096.4 8957363 2963846.5 0 0 0 0 1887922.5 0 1159017.5 1638721.3 7731477.3 1841003.4 0 0 1618102 3872191.9 1348709.9 4806425.6 0 2271948.3 5939937.1 6604194.4 4458911.3 16271251.1 0 0 9234460.7 9439896.3 0 0 2126321.4 0 0 4502451.5 2177866.3 0 2131614.8 0 0 1886156.9 0 3173205 0 2831816.6 0 3275161.3 0 0 9243345 0 5759821.5 0 0 1900199 0 0 9922098.9 3855709.4 13077716.3 1978549.5 3972286.9 10210386 6604339.6 0 1685328.3 0 2225882.1 2182151.2 12898078.4 2675743.1 11823278.6 0 8079267.4 0 2876331.4 2916963.5 5739163.7 2922839.5 0 2189723.7 12563554.8 15241501.2 2145753.4 2965201.3 1308590.1 0 7032511.9 0 0 0 3098306.7 1326186.9 0 0 3821691.1 3362306.6 1769077.3 0 0 0 9636362.6 10248203.7 0 0 9142682.8 415725.5 6359130.4 2434992.3 10441185 3592366.2 0 0 0 2158751.6 0 0 16112883.6 0 0 0 5912795.7 0 10227045.5 3268613.3 3475574.4 2309067 6911534.2 0 0 0 0 2838567.4 0 0 0 0 0 2525889 3270921.2 10768977 8993392 8214898.4 0 10055003.3 0 0 0 1701693.1 13053505.5 0 0 1928357.3 4734579.2 1331627.6 0 0 0 0 0 0 2891109.5 0 0 0 2488164.2 0 0 2322520.5 0 12513286.9 0 0 3144853.7 0 11988690.4 0 3724797.7 0 0 2575180 0 0 857.5885_34.8 C08148;C11313;C13871;C18960;C19900 Hydroxyprogesterone caproate;Primolut depot;17alpha-Caproyloxypregn-4-ene-320-dione;Oligomycin C;12-Di-(9Z12Z15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol;Isobenzan;Telodrin;12-epi-Scalaradial 2M+H;M+2ACN+H;M+2ACN+H;2M+ACN+H;2M+H Multiple NA;NA;NA;NA;NA 857.5885 34.8 4;4;4;4;4 858.3713_56.7 1481571 2159945.5 4027849.7 4084819 1474011.3 1063355.3 1047035.6 574447.1 1007934.8 814508.5 770778.7 676917.4 526777.9 763336.3 739340.7 733008.4 949391.8 798217.6 899026.8 865972.2 722940.7 1016395.6 1024383.6 626253.9 1068265.4 1880796.3 4111818.1 1396802.5 1076807.1 1232781.2 899449.7 1262582 1165877.8 846346 1237233.6 808918.7 880024.4 844418.9 725305.3 1839316.1 2597633.2 2113741.5 2850341.1 815339.8 963326.2 766777.9 620468.7 1268690.1 3038366.9 1866836.4 4385617.1 4142644 4944535.1 4762301.7 1615551.5 723596.7 618284.8 624438.8 1063014.7 1029781.2 2085382.5 966042.5 855318.6 1032766.5 1654538.8 1408126.3 803390.9 865381.9 1382187.5 891196.7 944999.8 863769 925914.4 980747.8 2517650.9 2500985.4 1607015.7 1486286.2 612626.2 1090815.1 3969635.4 635536.6 914336 601189.8 1508945.7 962829.9 1190853.2 551940.4 1247656.4 1184205.2 1141811.1 584649.3 1865555.8 1504215.7 742678.7 584827.7 744749.1 2580951.4 2754723.6 1832055.3 2346744 2114021.4 2255637.3 1851972.2 859377.5 673458.5 1279640.4 1077066.3 955852.6 1698039.9 783812.5 1441764.3 1388067.6 790783.2 1160718.6 711364.4 1042070.1 712942.7 1006582.6 1179437 735085.7 1050646.9 968544.7 3527336.4 771387.6 1055107.9 1885224.5 803813.8 993241.7 695353.2 778037.7 785418.7 1192344.7 1958578.8 1295669.8 848265.8 824546.5 0 858925.6 712263.9 1284791 671393.4 1383089.2 985582 861492.9 790159.6 3389534.6 5250488.7 5496374.7 2553046.2 4423965.9 2249496.1 1807812.9 573886.2 862153.9 762064.4 1462210.9 537198.5 1034907 980213.5 1605112.6 1219205.8 1319883.4 939569.8 2032407.1 2621723.2 593250.8 532079.7 1508664.5 832163.3 736669.6 1220598.6 753924 3171079 2138867.3 605771.9 1149326.2 678009.3 1503033.2 1704448.9 522822.8 1273239.6 466300.7 1022581.6 1167479.7 1283698.5 445282.4 561465.9 1028725.9 1598041.2 461379.7 879171.5 898492 555108.7 2662248.9 663823.7 3357162.8 4292934.6 4350947.1 3218873.3 3951019.3 4191267.1 1369885.1 1318495.6 2787389.1 452285.1 1315776.2 550309.6 1109005.3 1106206.1 596296.5 2695809.2 1189969.4 711896.6 934107.4 588263 1423591.8 993240.5 1562280 686550.1 764317.2 751064.7 2842239.2 4182009 1767562.5 699274.4 1371988.3 606457.4 902446.1 553498.8 486210.9 1082741.4 1192540.2 510282.8 1923966.5 549979.1 920282.7 808992.1 964342.4 1541184.6 536686.4 729067.6 407797.4 2396280.4 2613252.6 3111213.4 653762.2 858.3713_56.7 - - - - - 858.3713 56.7 4 858.4614_55.7 3719551.8 7119159.7 8098119.5 3870891.8 5108027.3 6079100.8 4656075.1 5184803.7 5143805.3 3837917.1 6104213.5 5454676.6 5221372.5 4940343.2 5261035.1 4494773.2 5403066.8 5195963.8 5239355.3 5237486.1 5496617.4 6099844.1 4849958.6 4983815.4 5919686.4 5295559.4 6598912 5937267 5850171.5 6435721.4 5228952.6 4557973.6 4857395.6 5376867.5 4563980.2 7045466.9 4870715.5 5950375.3 4377339.5 5775332.3 5967342.9 4932703 4816672 4511303.2 4406411 5139051 5501273.7 5180914.6 8021828.9 6772332.8 6929331 6613840.7 5602450 6485828.3 6277605 5957963.7 5602040.1 5206349.9 5043332.3 4715413.6 6193452.8 5509470.4 6196749.7 4711837.8 4575073 5084157.3 5113124.1 3734448.7 5931778.7 4998336.2 4901639.2 4400804 5108714.9 5013458.4 6344114.1 7050859 4627436.5 5080881.2 5893363.2 4782230.8 5093198 5336528.5 5985866 9615110.6 5161065.9 5775358.9 3842864.6 5326295.8 4252902.2 4796782.8 5572104.3 4770769.6 5597289.8 6486623.6 5731738 5068173.3 6194828.3 5979377.8 4610977.5 4910181 7005833.7 5982211.3 7022008.4 6327084.1 5438753 5705124 6043783.3 6173363 4789700.7 5738566.6 5679964.5 4368713.8 4536519.4 5053927.9 5929211.1 4117441.5 6123347.8 6082527.4 6409761.7 5666499.1 5432115 5144430.6 3746035.8 6802931.9 5635951.7 5376977.3 3674898.4 5040830.2 3827855.5 4814180.3 4863578.4 5338972.5 5098162.2 6039548.5 3342920.3 5902711.4 4027723.3 0 6360170.9 5664454.6 3810768.8 4950326.8 6546037.3 5670780.7 4919641.4 6624191.5 5472603.9 6406230.4 5765990.6 4463375.4 4333850.1 4401391 4170818.9 5224598.6 6050486.4 6129721.7 4488981.5 4866469.4 3530985.8 4990478.8 5365584.6 4802230.4 5724065.6 6225393 5286831.8 6172184.8 6425678.4 4639813.1 6324506.1 5244991.1 5741998.8 5953634.4 5887848.5 5893238.5 4638486.5 6054589.3 5524952.6 5461421.2 6178864.9 5889260.7 6952428.5 5315762.2 4387025.3 6793447 5349157.2 5668469.8 5982002.2 3448825.9 3449068.3 5762582.3 4529555.3 5882560.3 3894533.8 5634807.4 6919489.4 5275492.2 6020352 6323365.7 6823289.7 7618585.3 3534338.6 6186216.7 2826499.3 4414723.7 4864303.6 5339913.9 4637981.7 4113015.3 5756045.6 6729108.4 6082201.2 5889353.2 5131044.1 5896980.3 6185361 4958573 6072135.8 5645479.2 5001652.8 6185830.1 6684049.2 4871744.1 5957185 4762604.5 5603472.6 4973983.4 6829279.1 4089344 6095126.5 5479149.6 5855285.2 5328466 4949879.6 4872942.5 0 4734063.3 4940704.8 5735709.3 5815875.2 6155445.4 4756038.6 5195381.9 5759717.9 6832914.3 3557380.7 6673100.8 5330853.3 858.4614_55.7 C09071;C17031 Cascarillin;Nigakilactone F 2M+ACN+H;2M+ACN+H Multiple InChIKey=ZOWKQQIGQBVKSV-UHFFFAOYNA-N;NA 858.4614 55.7 4;4 858.5994_34.3 2503471 3358837.7 2228089.2 3623839.8 2689312 2695046.3 2874369.6 2959916 3087810.1 0 18167187.4 2546157.3 2360050.6 2881770.6 3444681.4 3004092.7 3025084.9 2812322.9 3684977.8 3203761.9 2921750.7 3212014.9 3253014.5 6453020.1 3601531.8 2995436.5 2952140 0 0 15848050.8 3417186.5 3903576 0 3537273 6015090.4 15075772.2 8767107.8 3014836.8 3332149.5 2276622.4 3397882.1 3349115.8 2421344.3 2903784.3 1837959.5 3263217.2 2439317.6 3541583.5 3154198.5 3077630.9 2477622.8 4228820.1 3817066.8 4576148.3 1452079.9 4948160.1 1329337.6 4646998.3 2535728.9 778307.7 4366986.9 9151055.9 699700.6 1429020.4 4047660.2 4741951.4 3679562.8 1609058.1 1698451.1 2223470.5 13057627 2021052.1 1154146.8 1091771 4848695.3 4574007 1206493.6 1672168.7 1537260.5 2543220.3 14942759.9 2290399.9 9065410.5 2076764.8 9651538.5 3271027.5 7775572.9 2159182.9 3113622.2 0 9566233.6 0 3271591.7 2640691.9 2039168.7 1120171.3 3865493.1 3122659.8 4025193.6 4040718.9 4273511.7 2775363.8 3433408.3 1864874.3 1614372.3 0 2326290.4 1829100.7 3835914.1 2824974.9 2707249.4 4673186.7 8859408.8 1396121.2 19166925.9 2127924.7 0 0 2982040.9 1513434.2 2142172.5 6086511.4 2902000.6 3214283.7 1726715.4 2213426.9 4892109.2 3382638.4 11127610.4 2916943.2 3606015.9 2436973.5 3547483.5 7912102.6 1805971.7 0 2642185.4 9466977.2 2546479.8 4699871.3 2169918.8 2739803.1 2884666.1 2422574.9 2838020.7 3095429.3 4728011.3 5406830 5275262.8 6403347.8 3476308.5 2955446.1 5410837.7 0 4612915.8 3317290.7 2429464.1 151804.2 5576777.2 6260378.5 3728649.4 2900692.5 0 1674153.8 0 12818379.2 1453230.7 3228894.2 14832907 4407601.8 2384623.8 0 2177558.1 3669930.1 3015051.6 0 8562260.6 3521115.5 4452478.9 3468988.4 2947229.3 3522299.9 3125674 1320266.7 3974128.5 780001.5 2437548.3 0 3687928.7 4608359.4 2560856.6 119632.6 4334208.7 1765420.4 1748153.2 1919103.7 0 9588446 4942260.7 4728409.9 3440371.3 3774792.3 2306041.8 2186313.4 0 3250850.7 2593469.5 3466143.9 6141084.3 6307082.2 2106865.1 0 4557887.3 2332480.1 2342384.5 1788359 2219829.4 2132586.2 2371259.6 2098860.8 2451897.3 0 4640613.9 8825486.5 0 3175423.4 0 2372353 3988495.5 0 2163040.7 2293069 3657427.4 2073278.6 8280813.5 0 3434752.2 3697781.9 22907543.2 3132753.3 4419999.4 3702560.4 2453538.4 3069110.4 3655448.3 3974134.6 3246758.8 858.5994_34.3 - - - - - 858.5994 34.3 4 859.572_52.2 0 0 13111889.4 8776650.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9074875.7 0 0 0 0 0 0 0 0 6951382.6 0 0 0 0 0 2728768.1 0 0 0 0 0 0 0 0 7853422.8 8092791.2 9729137 0 14616615.4 0 0 0 9931436.4 0 2112511.3 0 0 4064421.7 0 0 13457594.7 2156775.8 0 2091997.5 991245.8 0 0 0 0 8361239.3 6032637 0 2493638.5 0 0 0 0 4869660.3 0 1823088.8 1839073.8 0 1943767.8 0 4353182.7 0 0 5304148.1 0 0 0 5085433.6 6605822.7 5382656.8 0 12988104.1 4710918.1 7186499.6 3383983.6 0 0 0 0 0 12190569.1 0 0 0 0 0 0 0 0 1382366.4 8288663 0 0 0 6013943.1 0 0 0 0 0 0 0 0 0 3383540.4 0 0 0 0 0 0 0 0 0 124388.2 0 4192661.9 0 9488325.7 1656701.8 0 0 0 0 0 4677389.9 0 1497610.1 1854464.7 3021549.6 2627196.8 0 0 10776278.6 10654512.1 15703511.6 13221605.2 0 0 0 0 0 2620159.9 1672908.2 6859691.4 2252638.8 0 0 0 0 0 0 0 0 4941260.1 0 1413098.7 0 0 0 0 7487662.6 0 0 4180476.4 0 0 6773609.3 2800549.7 12984950.2 0 0 4928439.2 2289045.3 0 968808.7 6845255.5 0 0 0 0 0 0 0 10352650.9 0 0 0 0 0 9888294.3 967739.8 0 0 10972432.4 0 6073494 0 0 10984447.1 1912144.6 0 1529461.7 0 0 0 733039.8 4573004.6 0 0 0 0 0 0 14707463.7 3658819.4 8781510.1 0 859.572_52.2 C04509;C17432;C18321 di-transpoly-cis-Decaprenyl diphosphate;ditransheptacis-Decaprenyl diphosphate;all-trans-Decaprenyl diphosphate;(2Z6Z10Z14Z18Z22Z26Z30Z34E)-Decaprenyl diphosphate M+H;M+H;M+H Multiple NA;InChIKey=FSCYHDCTHRVSKN-CMVHWAPMNA-N;NA 859.572 52.2 3;3;3 859.6037_35.9 0 0 0 0 0 6409729.7 0 1062012.6 0 0 0 0 0 0 0 2241339.8 1091334.9 0 0 1802232.1 0 0 2025223.6 0 0 0 0 0 2740351 0 11167157 0 0 0 5789683.4 21254302 0 3026040.1 2669518.8 0 0 2046586.9 0 0 0 1929059.2 1671502.7 2930187.6 10801369.8 0 0 0 6921474.2 4148403.3 0 0 339727.7 0 0 0 0 0 0 0 6224455.7 6022060.8 0 6504404.8 7799996 0 0 0 4489244.5 0 0 0 0 8240296.1 0 0 1837760.8 935965.9 0 0 0 396663.3 0 0 0 0 14565469 5354495 20266264.9 0 0 0 0 0 6532953.3 0 1676882.7 0 0 7755978.7 1657122.3 0 1352362.1 6922358.7 2856178.7 1963745.1 0 0 0 0 0 0 0 0 2158084.8 0 0 0 11300984.9 0 16900126.7 0 0 0 0 1574726.6 0 3358038.9 18821495.3 0 1959978.1 0 2789364.1 0 0 2398515.8 1419540.3 7063686 0 1317147.8 5536454 1837833.3 18046393.8 1360588.2 0 0 0 1709041.2 0 0 0 1408209.4 1099244.7 6007895.2 0 1901249.3 6304930.2 0 0 1964552.5 0 5157246.2 668370.5 0 0 2534626.2 15731588.8 349720.7 10698225.2 0 2256605.3 0 0 13700741 2378238.1 0 0 2107067.7 836149.8 0 0 0 0 0 13353219.6 2504833.8 0 0 0 0 0 0 3542587.1 3364239 0 21000041 1912580.1 0 0 0 0 0 0 0 0 0 0 8612561.6 0 0 8498814.7 1154643.5 0 0 1299984.4 1635502.6 3088206.2 0 0 0 0 0 0 0 0 0 0 0 935638.2 0 0 0 1823079.9 7959755.6 0 0 0 2400435 965721.5 0 1693307.2 0 7131002.2 859.6037_35.9 C13452;C17409 Tannic acid;Chinese gallotannin M+H+NH4;M+H+NH4 Multiple NA;NA 859.6037 35.9 4;4 860.3524_66.7 0 0 0 25896730.8 2186703.3 0 0 2894297.8 0 0 0 0 2327149.6 0 2415327.8 0 2122052.4 0 4272971.8 3149864.3 2434602.4 3037344.1 2468177.6 0 0 0 0 0 0 0 2615801.1 0 2316080.1 0 0 2317933.1 2891238.8 0 0 0 2050487 3505923.5 0 0 0 2271174.2 0 0 0 0 26306079.8 0 13877374.8 0 0 1868990.5 1534819.2 2214956.3 5827998.7 1487852.8 0 1401251.3 1746497.1 0 2327339.4 0 0 0 579444.5 1731726.5 11212719.5 0 0 0 23079258.8 0 5251132.4 1397090 1850100.4 0 1889355.8 1581541.5 5704873.6 0 13794171.5 2489415.5 2893487.9 1552111.5 2107194.1 0 1251770.4 1917407.8 0 1126270.1 16934820.8 3050798.5 1506963.4 0 0 33061453.8 34680462.7 26815893.9 0 0 1327973.4 2079620.1 3793763.6 14304066.8 3383994.5 3793620.1 5078742.6 5592529.2 3841378.2 1979465.3 2208511.6 1721669.2 3382608.8 1945914.7 2467367.2 1846770.7 4684405.1 2940374.2 2619392.5 0 2302278.6 1509744.4 0 3206507.7 2016113.4 3982183.3 1830592.6 2112313.4 3243263.7 2086041.5 1399146.7 15265128.8 1809902.2 0 1943054.1 1790758.7 3183498.7 5689151 2451921.8 3265058.8 2466071.7 2688773.3 0 0 7565232.6 37581378.4 3731242.4 0 7562793.3 1811164.6 2638193.7 2091777.8 2386232.7 2376231 3315845 3208716.5 2343305.3 2636936.8 2283015.9 2664492.7 3517409.6 5495960.3 0 4019907 5227607.9 2297276.6 2054797.9 0 2049183.1 0 0 2226001.7 0 0 2471127.1 0 0 0 0 18696086.7 0 0 0 0 0 2397743.7 0 0 2169856.8 2543021.4 0 0 2521428.2 0 0 0 28802920.4 0 1081087.8 23354529.8 4075675.1 0 1092565 0 1142442.1 1291184.9 5818918.6 0 0 4675146.6 1702127.3 1051377.6 1319943.2 0 11385340.4 1618399.1 1850533.8 0 20163829.4 0 0 1510278.7 2536975.7 5736536.3 2570968 2557894 1683928.1 16640246.3 796310.9 1221220.9 0 2015490.8 2101229.6 953837.8 15925004.6 0 1225483.1 1344828.9 0 1284999.9 0 0 4182983.5 860.3524_66.7 C08333 Linustatin 2M+ACN+H Unique NA 860.3524 66.7 4 860.3617_64.6 3813479.8 38993903.6 29507976.8 11235071 5805390.7 15112338.3 17338114 14586778 9259765 20672044.9 14683615.7 9707445.4 14543493.8 12112693.5 6383940.9 11442731.8 16785738.6 14710476.4 9962320.3 17419008.2 16108727.6 8489587 12498585.3 13064152.5 20725019.4 17408451.5 23470814.2 19879449.5 9032340.6 11269824.7 13872924.5 18980816.1 20531872.1 2176070.4 8193759.1 14556751.1 21289688.5 16380843.4 12621938.5 8657167.2 7173732.8 8086202.9 10834835.6 12499634.6 8687102.9 8247977.4 17375076.7 14954962.2 26696487.4 32818201.5 21940835.9 14099411.7 34659209.7 35163582.7 14972597.3 14007607.9 13252025.9 17710700.6 8975549.4 18277857.8 16992135 7708562.3 4661622.7 11890784.7 4432857.3 6715068.5 24070467.6 1990675.2 8106867 20937312.4 11629379.6 16981157.6 10538326.4 18577665.8 16612430.8 4218267.6 12640974 16452378.4 19884230.5 12715876.1 12138476.8 9644228.5 11020670.2 21737086.4 6476444.9 11339809.6 11748300.7 8976408.1 18001342.7 9013694.6 15139429 15089064.3 19315372.2 12637632.4 13890003.7 10890056.5 13097721.5 33268072.7 17946396.7 14912745.7 28315012.5 34015075.9 10737654.9 13707694.2 8244913.5 8665033.9 16387351.7 11347523.4 13946337.7 12135992.5 15403784.7 13011303 15062007.7 11416033.7 11778846.6 8013640.7 5290933.2 8552639.4 20161855.9 12349395 12872893.5 24262777.2 15394670.9 38609152.3 10362218.1 19794968.3 4906032.3 10857658.1 13674149.7 4992627.9 11765344.2 10909188.2 19174280.1 16729309.5 18451857.7 16480991.3 15123947.2 0 10143472.5 13161040.3 15644384 5603760.9 19530806.8 12352453.9 20403814.2 4975158.6 13807621 12299953.2 26493084.6 20878180.6 13180850.1 31811341 13638105.7 10553052.2 3438338.5 11127160.5 21514245.1 9311652.7 20354025.4 10126623.4 19399658.8 10004230.4 17197124.1 17250879.6 5625145.1 8379964 12768427.3 4392840.8 3329625.4 10315867.4 11817225.3 7743448.5 9182362.9 27652888.7 27968141.6 9897521.6 14699165.3 15360140.5 19488720.1 21069128 20630476.4 15416373.6 16229460.2 2523426.7 20394683.3 11152712.6 12139624.8 11964125.6 17189485.7 19002016.5 13652658.8 11061015.7 11296225.4 21236001.8 11577176.7 10760250.7 7751654 30366700.3 27921118.1 35904772.6 12823643.5 23834985.3 6811404.9 6739854.4 8284207.8 4100775.3 8866306.3 12041642.5 9443028.3 12233587.8 5155455.3 22113587.6 25490022 19082633.2 16952606.7 12719564.3 7230689 13761203 8052670.3 10401573.5 13936199.6 20768596.7 12107975.3 29882573.5 17283030.8 14199106.5 2136571.3 10558913 11611826.2 17692122 10361908.7 15777296.6 11278958.3 18252398.3 0 17012956.4 14118501.4 8128089.8 14259793.6 16483441.9 8222593.1 26894289.2 17225030.8 18589033.9 23693588.4 22458408.9 5073264.1 860.3617_64.6 C18824 Landomycin J M+NH4 Unique NA 860.3617 64.6 4 860.4583_55.6 4843242.9 5352873.2 5332110.2 4548343.7 5546366.1 6016523.3 4569191.3 5121915.5 5837028.6 6011543.5 5796869.9 5006509.9 4269631.8 4941350.4 5544375.8 5560573 6149658.7 5971652.8 4636317.1 5422472.1 5130065.1 6320777.7 6255542.3 4878230.8 5009250.4 4156215.8 5710832.5 4323317.9 4798149.8 10399569.5 5807798.5 4655314.5 5119140.5 5979330.4 4361110.1 5431614.8 4444359.2 5250347.5 4653970.8 4898234 4643819.1 5032322.2 4621454.2 5085724.4 4977036.7 5668930.7 5486455.7 5027018 4336071.8 4968194.1 3866151.6 3434225.3 4925610.9 6113825.3 3743559.1 5817623.8 5191485.6 6101118.2 5300427.3 4468762.3 4887819.5 3164118.7 5988244.6 3896061.4 6068050.5 6091372.8 6113802.2 4805254.6 5764128.6 5091624.6 5284900.9 5824317.4 5524300.9 5666068.4 6650001.7 7828459.2 4371385.1 6165255.7 5757828.9 5916245.9 4878981.6 4193792.9 5596731 6439070.3 4304165.5 5820008.6 5646888.7 4938956.1 5808913.4 4548777.4 5420939.1 5214330.7 4368694.7 6717190.4 5257596.7 5015889.1 3900462.3 5155514.4 6286372 4493880.3 3259306.1 5655543.4 3277709.3 5534905.5 4644561.3 5730216.6 5689666.6 5339985.9 5393312.1 4539687.8 6285521.5 5389748.1 6605056.3 5270261.4 4156125.4 6302199.4 5176590.6 4791524.3 4294172.5 5294379.8 4322596.7 5255556.7 6172722.8 3665290.2 5432907.7 5316660.4 7828062.8 5109611.1 5556688 6582169.7 5433676.1 4968203.3 5328063 6410996.5 4975216.3 5890396.5 5646223.5 0 4800456.2 4319603.9 4083011.8 6238795 3770395.1 5371184.9 6085450.2 6463803.4 5359819.9 5492747.4 3869253.2 3520100.1 3824284.7 3029446.5 5355766.7 5952063.6 4471720.3 6623714.7 5782633.9 5845015.6 4546669.6 5846768.6 4720339.9 5494486.1 6007911.4 5232261.1 5228986.9 4454263.5 5403139.6 6406023.3 5824835.1 5806357.4 4917950.4 5036047.7 5766836.4 3519500 3844454.2 5789301.2 5918974.6 6465344.2 5697168.1 5160384.6 5252718.8 5366962 5404996.9 6469965.8 4435150.5 6095940.9 6147583.7 3444333.2 4516933.5 6153517.9 5725079 5930570.5 5930523.8 5191314.1 5484241.7 5996188.3 0 4547710.4 3294829.8 5258248.1 6117475.1 6440918 4236139.2 5864964.4 6426207.2 5058987.1 6276446.3 6586390.5 6586990.8 5824481.1 6426974.2 5975880.2 5255279 4743239.9 6118912.5 5532334.2 4368340 6029945.9 4714707.4 4365331.9 3500620.8 5996008.3 5319223.9 3416730.7 5965955.3 5856919.4 4249330.2 4665647.5 4862186.2 5295788.8 5075794.8 4447674.4 5849970.2 5855859.4 0 6058560.1 3463681.4 5275692.5 5255039.6 6087523.3 4805703.5 6142229 5827807.7 3242380 3986007.6 3795092.9 6053874.2 860.4583_55.6 C15730;C15731 Chivosazole C;Chivosazole D M+Na;M+Na Multiple NA;NA 860.4583 55.6 4;4 860.5436_31.2 0 0 0 0 3030012.7 0 0 0 0 0 0 0 0 0 0 7388718.1 0 0 0 3964576.3 0 0 0 0 0 0 0 0 0 0 0 0 0 3616362.4 0 0 0 0 0 0 0 0 0 2148893 0 2398731.8 2758235.2 2040367.5 0 0 0 6780189.2 0 0 2943897.4 0 2232476.1 2937918.3 0 0 7905099.6 0 0 0 0 6473570.9 2866894.7 0 0 0 0 0 0 2281046.1 0 0 0 2855194 0 1901221.8 0 0 0 0 2731827.7 1891054 2443801 1951326.6 0 0 0 0 0 2485285.6 4900278.4 0 0 0 0 0 0 0 0 0 2191816.8 1586369.4 2180794.8 0 4255996.8 0 4992989.2 0 3585557 2182430 0 2057977.4 0 0 3561107.2 1862603.3 7152191.7 0 3580410.6 0 3250112 2914105.4 0 0 0 0 0 0 3906856.9 0 3134050.9 0 0 0 0 3297046.9 3722255.7 1951582.4 1905909.5 0 3146411.1 0 0 0 0 0 0 0 0 0 0 0 0 0 6511968.1 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 5430467.5 0 0 0 0 4391794.8 0 0 0 0 0 0 0 0 0 0 0 0 0 860.5436_31.2 - - - - - 860.5436 31.2 4 860.6143_34.1 1122549.7 0 5892014.1 0 0 1760180.9 3085007.4 0 1079169.3 0 0 0 2177111.7 0 750508.8 1165629.1 2045257.9 0 0 1927445.1 1967675.5 2380368.1 2142277.7 0 1754735 0 0 0 1811996.3 0 2337189.6 0 0 1076638.9 0 0 8989395.8 0 0 0 0 1939118 0 2376137.8 0 1451225.2 4409739 1612309.8 3935487.6 0 0 0 311243.2 0 1341504.8 1243278 0 3307634.5 2773570.3 0 0 0 2997512.1 0 0 2513051.6 529322.3 0 0 0 0 2118753.7 3939980.3 1868031.4 1431480.1 0 5490079.7 2599026.5 532898.4 2517914.1 2542637.8 3864626.3 3355184.6 5290266.1 1279508.7 742263.2 2138257 1468693.4 1554239.9 2469340 0 0 0 2128403 1862232.7 0 6006995.3 0 0 0 0 0 2064044.3 2520380.2 1434920.8 1307732.4 2076898.1 0 2729368.9 2417802.2 0 0 0 1272565.3 0 2004128 0 11067445.2 0 0 1050660.1 0 1831831.7 0 2266264.5 1327608.3 0 0 0 2338530.2 0 2515146.4 0 0 1551024.5 0 3929485.1 0 0 1798578.5 0 1483708.4 1560350.9 2357539.7 1911250.3 2143409.1 2532476.6 2667653 2716683.7 2288277.5 1880974.9 11463083.5 5294820.3 0 0 1566951.1 1963840.1 0 0 2080234.9 1532991.4 1638283.1 0 1503018.9 0 3330041.9 1462867.6 1979817.5 0 3050770.9 2269937 2729416.7 0 1826339.4 1178211.6 0 0 1901285.8 1841151.3 0 0 2331303.6 2167459.1 0 1938482.5 0 2025490.7 1858154.4 2505374.7 2069008.4 2767837.5 0 0 0 0 0 0 0 2783106.6 0 0 1118142.4 884498.7 4096240.6 3083893.3 3382909 4499490 7410493.3 0 0 0 1190860.1 2638156.5 869671.5 0 0 0 0 2707990.1 0 2561234.3 1743137.4 0 895695.3 2814206.6 0 0 0 1148101.5 2416125.1 205650.3 0 3536652.1 0 0 1429531.4 1924356.3 2464936.2 0 3433360.1 0 1250194.4 2194236.5 0 2127275.3 0 0 860.6143_34.1 C04218 alphaalpha-Trehalose 6-mycolate M+ACN+H Unique NA 860.6143 34.1 4 860.8809_65.9 0 0 4497295.7 3175511.6 6262519.8 4593086.9 5933261.7 7400232.5 0 0 5129215.7 5045067.4 4722109 4601915.9 5537538.3 0 0 0 3677029.5 0 3641779.2 6624780.5 0 5075081.2 0 5103641.5 5190274 5524771.8 0 0 0 0 0 4572560.3 0 4922104.2 7819874.4 3317668 7203961.1 7766944.2 0 0 0 5682301.5 5089779.7 4754506.3 5160199.3 0 0 3916105.9 0 0 0 6619395.2 4583476.9 0 3866112.4 0 5442388.5 5975115 0 5857421.8 0 5179136.6 6769125.6 3506482.8 5791907.8 6415373.3 3783914.8 2744692 0 0 6208554.9 0 0 5407638.6 5214015.7 0 4999204.7 5343603.5 6520001.7 6253110.8 0 6157153.2 4312158.1 7765094.5 4029671.1 3222986.3 0 3334293.7 5472148.3 0 4858178.1 6045069.1 0 0 4342080.2 4386796.9 0 0 0 6019768.3 0 6284836.1 6130165.5 4406650.4 3647230.2 0 0 4264129.2 4892361.3 3846856.2 0 6161819.5 3594233.6 4751358.9 0 6754376.7 6723304.2 4995004.4 5324600.5 4607004.8 0 3198479.7 4213992.3 4780490.7 0 5403528 5157644.4 4436740.4 6288892.6 3721175.3 0 0 0 4960534.2 5354694.9 0 6972294.4 3728106.6 3854650.3 4884265.4 5952085 6570163 0 6315356.9 2749633 6541778 0 0 4170128.3 3928160.7 6655767.4 4141652.9 3241877.4 4358628 3836853.5 4798739.3 5796920 4393792.3 3987925 0 3877544.8 0 2540598.1 4866427.9 3849109.3 4770138.2 6041009.5 6321203.9 5622968.6 8638326.9 6302430.3 0 0 7150616.6 0 5342565.7 4353999.5 4947742 0 4163169.4 5052753.1 0 6605474.3 6450361 6561961.2 4936019 6062182.7 4764763 5015939.2 6197500.3 0 0 5211673.3 6306167.9 4372158.2 4801678.1 0 0 3815826 0 7634729.5 6626749 5972045.2 7112789.4 5022141.6 5425708.8 6590525.7 0 4591417.7 6664422.6 4395928.1 3881777.6 0 5565703.6 4032463.9 4193019.9 4026352.6 6482470.4 0 0 0 4976706.4 6877238.3 4424234.3 5667502.1 7202460.1 5357046.6 0 4632989.5 0 5407106.8 5192267.4 0 2044509.2 4393913 5070785.2 0 4098378 6331832.6 5953260.1 4382445.2 4251602 0 0 0 860.8809_65.9 - - - - - 860.8809 65.9 4 861.5512_25.8 0 0 0 0 3269739.1 1215597.3 0 1102317.3 1449304.5 1485259.8 0 2476374.4 2455100.7 2569305.4 2520720.8 1502386.5 1782123.2 2521516.6 1029379.3 3603718.7 1816395.8 3127544.9 1761004.1 2180869.2 2230686.2 9415827.4 0 1325094.1 1456567 0 2382264.3 2479193.8 10026596.7 3467145.9 1872723.2 4664030.1 2447733.9 2061100.4 1626147.2 2593963.2 1377511 1114683.1 1846728.1 2097456.9 0 0 1394169.7 2191689.4 11058222.8 0 0 2468243.4 0 0 596319.2 2072421.8 2023321.3 2606097.9 1981824.2 1616886.6 2444754.2 4106828.5 2780280.6 1701748.2 3383532.6 3135231.1 0 3339489.9 2884883.8 4866514.1 1132463.4 3746973.9 851438 3346223.6 9308667.2 5133714.7 1438978.7 0 2364161.6 3275549.3 705109.5 2241432.4 0 1483407.3 2373576 1346889.6 0 1428849.4 2024253.1 2407160.1 2364018.4 744215.9 2339485.5 2888746.5 1157746.7 2168260.2 0 0 0 12857641.8 7443495.8 3483100.5 0 3370545.1 2322921 843207.5 3493444.8 1749780.3 2891471.6 4880317.6 3045646.9 683204.2 3445231.7 3085484.8 6683473 837215.3 1730190.3 2171581.4 2242818.8 0 345587.9 2236747.5 216082.7 8670194.4 2295621.6 0 1113473.6 4148197.6 419104.8 2100041.5 3577535.5 824552.1 3886420.7 10526615.4 3376738 3089693.3 3120693.9 0 1777819.6 4909446.7 2366707.5 3070520.8 1037549.2 1463750.5 1866385.7 3159031.1 0 0 2585478.5 0 0 0 1555716 4310503.2 0 1798483.5 1288354 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2952155.5 3072084.4 2871041.1 4849856 2166560.4 2106951.8 5944201.5 4716887.1 3043713.9 2840845.4 3324404.6 3481893.6 3998439 4118785.9 3105096.1 4930297.8 5514939.1 3271613.5 3924140 3607130.7 3105739.4 4195309.5 2137180.6 2724467.3 2866924.4 2658430.7 2358963.9 2692904.4 3890009.1 3112065.5 2128342.4 3383425.8 2168637.1 5875869.4 3107956.1 4082767.6 4579328.5 4040368.6 5309262.2 5226412.8 2670330.4 4557844.1 4701842.2 3034294.5 0 4407720.7 4420948.7 4448551.5 1863556.6 3004545.8 2637510.9 2772381.4 2999706.1 3325112.4 3096073.3 7256364.7 6147131.6 2119902.2 1260823 5004682.3 2868298.4 5360611.5 6384263.5 4236335.8 3978982.8 3761560.9 3058007.2 2581372 2905381.5 0 4545190.8 4212676 4538790.2 5015777.5 3259681.8 4468619.1 3820968.9 4435536.4 3051931.1 2834329.1 3457336.2 1541865.5 1926840.8 3132440.4 2847507.5 3480823.5 3443702.7 3776329 4293199 4361248.8 2410141.4 4765766.5 2854965.7 3583176.6 2774136.5 3047528.5 5057784.2 4282220.3 3873952.5 3464113 3736507.6 4386184.3 3185241.4 3281377.9 2901092.4 5197986.3 5567565.5 3260860.3 3360787.3 3518678.6 4536975 4887716.9 3682242.1 3763895.4 3370406.9 5402601.1 5431078.1 2474575.6 3693296.2 4773354.4 3979272.8 5222589.4 4063601.8 2405775.8 3992541.9 2809770.6 5613280 1919764.1 4938018.1 3107802.3 2539792.5 3238759.6 4124080.7 4231239.6 3530644.8 3065896.5 5567443.4 3454197.6 5756856.8 2803356.8 2577494.3 0 2528693.5 4771367.6 2968853.1 3574314 2424048.9 3542627 3364717.3 2592152.9 1748676.1 2139515.7 5091212.8 2798396.4 861.6685_36.9 C02970 Decaprenol phosphate;mono-trans poly-cis-Decaprenyl phosphate;transoctacis-Decaprenyl phosphate M+2ACN+H Unique NA 861.6685 36.9 4 862.3657_56.4 6802463.6 2346576.6 2074596.7 3020796.3 0 0 7279387.8 0 0 0 0 0 0 4010473.2 0 0 0 0 0 0 0 0 0 0 0 1941821.7 2069075.8 1499547.7 0 0 0 398170.4 0 3436456.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2075216.6 2170439.8 2321724.5 3547881.6 0 2741201.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8657157.7 0 0 0 2603237.5 2358257 0 0 0 0 0 0 0 0 0 0 0 0 0 1097630.7 0 0 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4941663.6 3892587.5 3704894.7 5074796.2 3607110.6 3457441.6 3341558.7 2573966.1 4512944.9 4529816.3 2813177.3 3052726.8 2553206.4 3305834.5 4508053.5 3037689.9 3309305.6 3616709.8 3646068.4 4539445.9 0 3012138.8 2612946.6 1628826.6 3319843.8 4353094.6 0 2254017.7 4208465.6 3823192.9 2907407.1 6021868.2 4641137.6 4399384.8 0 3049635.8 4392624.8 4022570 4430005.8 4447345.9 4461607.3 4163731.8 3275006.2 3083234.5 4267449.8 3792280.8 2873921.5 2188692.5 4858050.3 4237066.8 3163603.7 3038245.8 0 4829413.7 4035493.4 3492008.9 3793232.1 4509107.4 2838467.7 3210406.5 3857578.2 4268273.7 2947352.2 4473439.5 3515952.2 3495156.4 4138254.4 3389252.4 3420293.2 2199721.4 3361199.9 3389868.7 3795923.8 4718050.2 1652867.3 3809336.4 3516767.6 3847437.9 3041541.4 4279500.7 3856812.4 2493433 3275630.3 2627242 3671376.5 3502793.6 2860785.6 0 4244358.2 2973807 5859486.6 4396842.3 2133873.5 5132024.8 4570379.8 2187639 5610894.9 4629063.7 4488691.4 4371426.7 862.4555_55.8 C09977 Vismione D 2M+ACN+H Unique NA 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863.6692_36.5 C03226 3-Demethylubiquinone-9 M+2ACN+H Unique NA 863.6692 36.5 4 863.8923_65.4 3919907.8 5756519.9 2635682.4 2673130.4 3863219.1 2342412.3 0 1845139.9 0 1886807.5 0 1877173 3036459.5 2795775 2265513.3 2320376.6 0 2151779.4 0 1939941.3 2539492.6 1751507 1963266.7 2150883.9 2264760.6 0 0 0 1480351.6 0 0 0 0 1939919.3 1925924.2 2301361.8 1290582.2 1786467.4 2256973.7 3585473.3 2950777.8 0 2827959.1 3605967.5 3226448 3301679 4719360.7 5071402.6 7422783.7 0 3430808.3 3037601.7 4820363.3 0 4235215.9 2984980.1 3290810.6 2893567 4301169.6 2557493.1 2454996.3 2521439.6 2702858.1 2061568.2 1652850.8 4160848.4 2814117.2 3385561.7 2511531.2 2891738.5 2965482.5 3226822.7 2957575.4 1974440.5 0 0 3596917.3 4314249.3 4268537.2 2655943 1625490.4 3069284.7 3720686.8 2524921 1831475.2 1534396.3 2385976.5 2484954.4 1065379.9 2506639.9 645296.5 2003767.3 2600748.7 918009.2 3976439.6 0 5745311.7 1628750.4 0 2478159.6 0 6370881.7 0 923475 2925260.9 3498690.6 3939487.3 2726126.5 2204120.7 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C07014 Fluvastatin 2M+ACN+H Unique InChIKey=FJLGEFLZQAZZCD-JUFISIKESA-N 864.4061 56.2 4 864.4524_56 993040.1 0 0 0 2514496 2562064.8 2219160.7 2382903.1 3022928.3 2595754.6 2696668.1 2688223.9 2181184.6 1978440.8 2292578.1 2265286.9 3303725.2 2974000.9 2205972.6 2584019.8 2980703.5 3059820.1 2841651.5 2249454.2 3491602.7 0 0 2522329.4 2973517.7 2735439.3 2599359.6 3302137.8 2089699.7 2632454.4 2010100.1 2424191.7 1890987.7 2867362.9 2900802.3 2788584.6 2917400.3 2938918.8 2345107.3 2257283.6 1829327.4 2171938.8 2395085 2746011.6 0 0 0 0 0 0 2969936.8 2734320.7 2209006.9 2738405.8 2477840.7 2160703.7 3749634.2 1928736.2 2605093.4 2111028 2372349.5 2341582.4 3270455 2124459.1 2504267.7 1765713.5 2332895.3 3119948.2 2226148.9 1997421.2 0 0 2900087.3 2032361 2768652.1 2693109.1 2409695.4 2362558.3 3152776.7 2061211.5 2331297.8 2526953.2 2137070 3041797.8 0 3524277 2516900.1 2762114.1 3371296.9 2631622.3 2311132.2 2592480.5 2864374.9 0 0 0 0 0 0 2322315.4 2334078.7 2539150.9 2007604 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2716997.8 1842214.2 2675017.9 2136223.1 2406872.8 2403469.9 2270317.8 3489446.8 1759571.2 1736228.3 2185489 2109082.6 2873121.6 1876362.3 2280257 2112209.4 1866140.2 2258924.7 0 1837081.4 1474003.4 2482357.2 0 2280019.1 4145620.5 0 0 1382573.2 2952347 2079417.1 1960442.2 2487736.1 1670797.6 2359900.2 1923480.2 2515408.4 2411782.8 1974265.3 0 2658168.1 1782132.5 2234335.9 3032690.7 1902418.9 2589576.2 2796470 2456800.3 0 3171551.4 2761632.8 2376419.1 1947184.3 0 2093601.3 0 2310792.2 2437730 1856973.4 2016949.3 1534299.1 1804114 2464780.5 1813374.4 2600233.7 2043054.5 1797938.5 2669998.3 2216380.3 2479552.1 2745335.6 2308503.1 2363928.3 2600144.6 3619485.3 2512540.1 0 3174340.7 2089843.1 0 1758899.3 2083893.5 2067806.1 1780101.8 2757483 2282928.8 0 3008417.6 1896546.1 2100720.3 0 0 1476583.8 2137367.9 2407468.6 2640349 2296722.6 0 0 1489010.1 0 2050029.9 2264787.8 2499204.8 2065955.1 3008703.1 0 2205431.4 2325221.4 2880215.7 1481504.7 0 1883434.4 1740867.8 2276487.1 2282567.8 1889074.2 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M+H-2H2O;M+ACN+H Multiple InChIKey=ATQIQIBBBWQWOT-QNFREAFUNA-N;NA 866.4936 55.6 4;4 866.5895_35.4 0 1350845.2 0 0 6044524.8 0 0 0 0 0 7775828.4 0 0 0 0 0 0 0 4348646.7 0 6217552 0 2760767.3 6152009.6 0 0 0 0 0 6264750.8 0 0 8903917.7 0 0 5242724.5 6195064.2 0 0 0 0 0 0 0 0 0 2250282.3 0 809912.3 0 0 0 0 0 0 0 0 0 0 0 0 3625800.8 0 0 0 0 0 0 0 0 3854465 0 8500565 2241688.8 0 0 0 0 0 0 2256025.9 0 0 0 0 0 0 0 0 0 0 2464355.5 0 0 0 0 0 0 0 5791286.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8126200 0 3452332.9 7014786.2 0 0 0 5337637.2 0 2171695.4 0 0 0 0 3263863.3 0 0 6544924.7 0 0 0 1696731.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4777979.6 0 7355770.6 0 0 0 0 0 0 0 0 5365357.6 0 9466815.7 0 0 0 8207801 0 0 0 0 0 0 4727911.1 6734215.1 0 0 0 508898.8 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 4439649.6 0 0 0 3131430.8 0 0 0 0 0 0 0 0 0 0 0 0 7760875 0 0 0 0 0 0 0 0 0 0 0 9461931.2 0 0 0 0 0 0 0 3182961.1 866.5895_35.4 - - - - - 866.5895 35.4 4 867.8163_65.5 11730854.1 3226742.5 4439501.8 4195755.8 3662424 4394506.2 4851285.2 4383601.2 5954359.1 5672939.9 5563002.4 4851778.7 5066098.4 5066487.9 5314275.9 5019635.5 4994206 4849593 6249255.5 4900406.4 5649051.6 4367278.1 4187261.8 5111173.1 5225422.8 5341418.5 4129113.3 4128470.7 5277781.6 5459763.6 5159038.2 3792254.5 6060075.9 5183129.6 5133874.4 5525264.6 6228318.3 4997122.6 4758838.8 5231801.5 6388358.6 4950504.3 4856508 2944370.4 4040515.6 4834923.8 4395334.3 3884208.9 4541271.8 4697294.3 2836571.4 3375813 9628762.9 7495451.7 5100664.3 4663058.1 4826338.6 5124341.1 4396238.9 4035520.2 4712578.1 4653854.8 4546454.8 9052490.8 8685617.9 5303414.9 4167161.6 4395951.1 5256979.6 5078466.1 4948093.2 4712098.7 4514819.9 5276978.5 7659052.5 3717887.2 4798390.5 4176398.7 4398084.8 5134482.8 4361659.8 4293727.6 5121805.5 4654264.2 4574485.3 4275197.2 5192846.5 4908272.8 4356919.4 4694209.6 4478460.9 4436740 4982490.5 4536430.1 4796131.2 4155448.2 4903855.8 4169735 3936556.6 3512613.6 3532507.6 4134001.8 5882795.2 10487095.4 9422729 4795726.5 5097443.1 4989591.4 4643015.2 5038711.8 4442329.5 4442218.3 5206343.1 6928725.4 4799320.5 4990574.2 5848075.2 5048047 5116143.8 5404036.8 4219071.4 5693438.2 5011650.5 4662142.1 5472466.4 4870879.6 3655187.3 4615658.6 4698362 4320785.8 4833587.2 5362536.9 4996080.2 5176212.7 5056503.5 4767985.3 4888927.5 1703118.2 4807019.1 4467181.1 4416959.3 5292442.9 4173853 4293320.4 5095111.6 4449055.3 4081361.7 6337944.4 3373063.3 3275751.4 7173156.1 3839831.8 8561798 5272214.2 4051282.4 5851776 4361840.6 4543647.2 4037598.4 5007744.8 4806985.1 4711721.2 4568557.6 5794316.3 6019900.2 6495635.9 5248203.8 5338839.8 5813879.3 4252038.4 4823056.3 5557623.7 5340891.3 9701657.6 7527267.4 4738261.5 5166868.6 4600318.2 5725955.4 4925670.3 5636366.7 5425067.1 4694469.3 4067369.7 3566059.3 4074846.9 3920016.7 4792335.1 4541584.1 4385938.2 4627004.1 4222743.2 4364105.3 3935455.4 4615344.1 4731711.8 4545916 2919267.8 2918730 2866732.6 3996525.5 3647609.2 5049826.4 4306920.3 4909044.2 5043401.8 4502097.4 5059635 7916820.3 5226104 5335192.4 4728529.7 9646394.4 4314822 4802241 4440006.5 4905372.8 4772569 4810915 5026347 4807032.4 4440453 6072588.7 6317684.2 9499980.1 4428774.4 4393255.3 4483891.9 4392224 4866173.1 4739204.6 4687862.4 5297155.4 5005129.5 3018695.5 4990222.5 4941069.5 4377539.5 5393787.9 4809704.2 5024440.1 4151153.1 4934663.2 4276427.5 6672035.5 3252653.5 6536573.2 867.8163_65.5 C20365 Decyl oleate 2M+Na Unique NA 867.8163 65.5 4 868.3191_65.4 3916877.2 9409242.9 8407558.3 7374346.8 4268415 6452567 3492019.9 4168813.4 4310212.7 6200839.9 5610732.5 4583460.2 4457434.6 4862156.3 4760801.9 4147742.3 5238282.9 4612234.5 5661279 4928606 4913869.1 4445412.9 4274620.8 4226664.2 7950579 0 7462778.5 7036477.1 4066195.6 7043004.3 5149099.6 5624636.2 5090818.4 4268360.2 5244857.1 4650943.2 6222722.6 5481508.1 4411271.2 4931490.3 4498729.3 3465020.3 3567945.5 3870474.6 4808319.1 3970797.9 5312863 5667728 8240063.6 6657862.3 3793973.1 6392617.1 3640840.7 3647596.6 6106233.2 3577943.9 2692519.2 5461928.2 4744189.4 3934892.9 4735660.5 5911708.4 5585077.5 3696480.1 4606341.6 6171206.3 5063339.7 3887615.5 5850255.6 6550067.9 6960451.4 7386607.6 6024243.3 7604328.1 3985215 3710387.3 5902863.1 5341517.4 4606285.5 5966976.3 4701476.9 4671860.5 6135376 4427778.1 4747331 4322559.7 5394196.7 3998336.1 4737474.1 4682765 3369432.7 4838938.2 7353664.5 4611499.4 5003698.6 3556311.7 5918706.7 4246243.2 9989095 3950661.5 3278456 7357877.9 3497181.3 6708838.9 5448964.8 4554897.1 5050123 5926093.7 4935353 4835583.8 5241949 5173187 5927410.5 6630801.5 7820318.6 5792679.7 4329597.7 4233710.1 4527833.7 6767236.2 2941880.2 3575414 4259408.3 3972693.5 4605643 5921612.9 10094673.5 3671437.8 4582216.4 4244483.7 4190183.3 4096975.7 5992106.2 5414962.6 5555676 4635018.2 4658600.4 0 3453814.2 4389124.1 3636158.2 4315767.4 5277417 5187695.1 4223719.2 5253812.4 5066582.2 0 4198941.5 0 4371935 10860936.5 4849446.3 4875300 3739491.9 4009992.7 6242500.8 3567538 3676202.7 5817906.3 5321175.2 2761980.5 5624101.3 4476226.1 4953574.3 4982642.8 4901264.2 5369102.7 4840344.8 5092626.8 4210429.5 4552056.9 4698253 4605181.5 0 6439208 4595576.7 4859542.3 5854012.2 4726551.6 5205699.9 6418178 5122620.7 6385122.1 5093885.6 4270703.9 4279484.3 4828235.3 5014225.2 6068975.9 3848406.5 4459885.1 4919619.5 4841623.2 6032917.9 5421202.2 9860812.9 0 5223554.1 0 9228483.2 4750658.2 6157704.4 4912409.8 4956483 5042041.6 3772188 4924877.2 6320065.1 5325708.5 5488745.4 6665846.7 4323938 5260109.5 5576489.4 4220417.7 5699185.3 6098595.4 4958229.5 4326547.3 4519496.4 5130976.7 11095937 0 5060463.3 6631418.2 4842225.3 4592840.4 4955730 4397115 4304291.3 4153783.2 4529311.7 4439342.9 0 5044264.7 4746322.7 5459044.1 3757307.1 6516109.1 3954802 4944980.6 4372273.8 2379028.6 3860976.6 3782419.1 5158068.4 868.3191_65.4 C11269;C15527 Virginiamycin S1;Virginiamycin factor S;Precorrin 1 M+2Na-H;M+NH4 Multiple InChIKey=FEPMHVLSLDOMQC-UHFFFAOYNA-N;NA 868.3191 65.4 4;4 868.49_55.7 2016772.6 0 0 2401765.7 2392375.2 2472776 2400865.2 2086049 2894141.7 2337789.4 0 2508827 2362729.6 2326146.3 2692452 2699501.6 2804834.5 2743076.7 2435445 2602891.1 1665976.6 2557602.4 2641733.6 2892011.7 2764139.6 0 0 2780219 2031191 0 2463221 2692617.4 2374164 2652383.5 3112102.6 1424185.4 2615783.9 1868815.9 2852023.3 2517307.2 2717803.1 2878005.8 3145169.9 2620634.9 2412329.5 2751843.7 2344265.1 2645328.8 2232180.2 1555005.8 0 0 3691718.9 2039298.4 2438600.9 2787042.6 2497423 2552060.3 2747835.1 2171997 3189203 1329541.2 2707192.5 2208556.5 2546928.6 2058213.3 2485171 2476481.7 2444315.2 2725488.9 2013671.4 2731890.6 2062895.3 2307179.7 2988071.1 2818561.7 2409460.8 2980858.8 2809818.7 2410901.5 2552577.5 2258211.9 2362767.3 2702091.2 2825971.5 2412395.2 2477921.4 2005595.8 2662904.3 2459643.8 2860166.4 2476755 2375257.1 2239382.4 2458460.5 2297656.8 2844518.8 2127136.7 2149454.1 2834913.5 0 2507263.7 2100367.3 3054053.7 2625910.8 2171250.2 2479707.1 1902378.9 2902155.8 2326648.1 2105386.9 2527637.3 2266508.5 2415827.6 2435863.2 2678508.7 2212440.7 2238348.5 2746820.8 2858581.1 2598774.8 2246832.6 1932326.5 2526662.7 2783398.8 2181858.2 2164455.5 2574283.6 2308536 2256206.2 2650833.7 1986770.3 2574857.9 2217936.6 2376931.7 2150794.3 2308717.5 0 2713319.1 2229590.4 2901266.6 2819052.4 2565915.9 2689996.3 2868454.4 2504492.4 4023139.3 2607318.7 3070728.3 2481301.4 2392470.9 1896005.1 2176311.1 2308456.2 2715027.2 2690505 2634150.3 2135849.2 2361562.7 2426371.6 2444631.9 2580881.7 2423963 2014390.6 2673439.7 2915624.6 3008980.1 2764880 1907694.6 2288924.2 2713475.8 2344614 2379104.1 2341694.3 1979554.6 2295109.9 2535111.7 2231107.3 2529633.3 2538733.6 2606842.9 2106693.1 2726663.8 2303219.7 2210412.7 2794515.9 2631381 2365047.5 2721776.9 2582067.8 2465595.2 2191885.1 2241464 2172121.5 2717971.1 2709036 3719893.9 3830735.8 1893481.3 2102446 1932920.2 2413026 2819662.5 3149754.2 2528483.7 2119778.3 2331477.6 2672874.3 3262705.4 2187284.4 2178459.4 2079427 2747251.1 2429403.3 2249561.1 3300181.9 2793355.3 2263624.8 3065020.6 2494452.7 2488823 2147071.7 2688460.2 2406205.6 3020413.5 2531809.9 2347132.6 2589149.1 2387208.2 2381963.6 2686463.4 1726376.7 2450003.9 2029845.6 0 2540077.4 2205338.1 3085224.2 2706492.5 2055171.7 2128563.8 2637350.3 2455097.3 2262115.1 2166313.8 1846465.5 2745857.2 868.49_55.7 C01945 Okadaic acid M+ACN+Na Unique InChIKey=QNDVLZJODHBUFM-MDZDMXLPNA-N 868.49 55.7 4 868.817_65.5 5671094.1 5063911.1 5922037.5 6860223 3725626.7 4485049.4 7448349.6 7396898.5 8074059.3 4440579.2 5915703.7 6472701.2 5595414.6 4586557.4 5805158.5 5377686.1 7275145 6088039.4 5648010.5 4958189.5 7582910.3 5038984.9 4960659.6 7099649.1 6120163.2 5302172.3 6678284.6 7344183.5 4438287.2 6966711.4 8231957.6 5160552.7 7392970.8 6378368.8 5964354.1 7080966.5 6166263.1 7244572.7 5320757.9 6610701.8 6046284.8 5351923 4430057 4873675.4 6122146.5 5621146.3 7377187.4 4030389.7 5441575.3 8932703.7 4441890.8 4708558.2 5013629 5634257.7 8908362.2 6018414 5318088.2 5956607.5 4828206.8 6333918 4638601.8 6135665.2 4210495.2 6390603.4 5418504.2 6656730.8 7615698.7 6611076.7 7968651.1 6628233.8 5810221.8 3433971.6 6846368.9 5407420.2 4982014.7 5142874.7 8318317.9 6500696.6 6632109.5 6773427.8 6997182.1 6889197.3 6556047.8 5039213.8 4024056.7 3944056.9 7058245 5902522.3 6244868.4 5497308.2 6327576.4 4889895.8 7112911.1 6253342.3 5373685.4 5014913.9 7711189 4653301.8 5647360 4785279.4 4000516.8 6801925.8 7306844.6 7698821.7 8453648.5 5001527.1 7042831.7 6742860 5548437.1 5282915.5 4469939.9 5697031.9 4659247.3 4949446 6595975.1 6068936.3 6622955.4 6202465.7 6500772.8 7122664.4 4124157.9 6123860.7 6213032.8 4500989 7303276.1 6587322.9 7154265.6 5762104.2 5739136.2 4657617.3 5339545.4 4106524 6424469.8 6231731.5 4723342.9 6424451.4 6757249.9 0 4565135.2 4765592.5 5873299.8 8461347.2 5215959.3 4270861.1 6531588.2 5907553.1 5056013.5 6353642.4 4078636.3 5125170.4 4867195.7 7699885.8 6540876.5 5958106.2 4324431.9 5956611.5 4755587.1 5873860.8 4761813 6584005.9 5278202.5 4487679.3 4582470.4 5210306.6 5976564.8 6323544.9 5673851.7 5676055.5 4474216.2 5615370 6314015.5 7715444 4711913.6 4902953.3 5968283.6 4908840.3 6761855.9 7505494 7036305.6 7722252.5 8471959.9 9285863.1 6769906.9 4273105.3 6329141.6 6808564.6 6429219.9 7664344.3 6298823.9 7481644.8 5964345.9 5984664.8 5659158.6 6475194.8 5681652.5 5799792.9 4980126.5 7815773.1 4507532 4553404 6180221.9 5638810.9 5905171.4 6291031.9 7375307.6 6960710 7210905.6 7979656.4 6855961.6 6455299.3 8035882.3 7250694.4 6858569.4 7829297.9 6372023 5163327.3 7477846.4 5193824.6 6393284.4 7404938.3 5842412.4 6303212.8 6612065.3 6003450.5 5850175.1 4988789.4 6619324.6 5133976.3 5999595.2 4734572.7 3962941.8 5568453.8 5498779.7 6241614.7 0 6312036 6690883.6 5086303.1 8024166.6 4203837.1 6175427.4 4750730.6 5766363 6049386.3 4505730.8 2984929.7 4325386.2 868.817_65.5 - - - - - 868.817 65.5 4 869.3185_65.4 0 0 0 0 834871.2 0 0 0 3080429.4 8052608.9 0 4266589.2 2878228.4 0 0 1306150.6 0 0 0 3099035.4 0 15016992.2 4716973.5 0 0 0 4029386.4 3833538.8 0 0 1458538.2 3208799 0 2271020.7 0 0 2968823.7 0 0 0 0 0 2024846.1 1402036.3 0 0 0 0 0 0 0 0 0 0 381578.4 0 0 0 14848242.3 515199.7 0 0 1183391.1 6130268.8 0 2163010.9 0 4038458.9 0 882473.3 2561414 1167400.5 0 8948438.7 0 0 0 0 1186898.3 1998872.4 0 0 0 0 0 0 2202822.3 0 7990261.8 4960818.3 0 1839559.6 4404986.2 0 4559503.5 1798097.7 5620512.4 0 5082977.7 0 0 0 0 1570501.7 0 1863449.2 1413719.8 0 4885942.1 1725534.6 0 3624246.2 0 1885087.7 0 0 0 0 1255655.7 0 16425194.4 0 1792556.4 0 2528509.6 2305175.5 6649908.5 0 8559299 0 0 4799128.2 3799907.6 1808850.7 1499671.6 0 3484279.2 0 2953208.4 1066364.7 5194543.1 1370063.7 0 0 0 0 0 0 0 0 0 0 17286819.8 2450544.1 2170804.7 2610586.6 0 9931863.7 0 2370098.7 2252210.5 0 1535778.9 3402748.6 2088277.8 4932714.9 0 4361525.7 0 0 1497773.7 2003658.9 0 0 0 1865627.3 0 0 0 0 0 0 0 0 0 2847916.1 0 0 6689966.2 2158593.2 0 0 0 0 1036105.1 2095792.8 0 0 0 0 0 0 0 0 0 0 4008883.7 1153149.1 0 1259463.7 0 0 2405061 0 0 0 0 1084252.8 0 0 5197744 0 0 0 0 0 2029157.4 13791095.4 0 0 0 0 0 860230 0 0 0 3747406.4 0 0 0 0 6998489.2 0 4460714 0 941894.5 869.3185_65.4 C06870;C09401;C09469;C10450;C10488;C12223;C17679;C19493 Carbidopa-levodopa;Eleganin;Graminiliatrin;Echinacoside;Purpureaside C;N-Methyl-2378-tetramethoxy-56-dihydrobenzophenathridine-6-ethanoic acid;Magnoloside B;Estradiol mustard;Oestradiol mustard 2M+Na;2M+H;2M+H;M+2ACN+H;M+2ACN+H;2M+Na;M+2ACN+H;M+2ACN+H Multiple NA;NA;NA;NA;NA;NA;NA;NA 869.3185 65.4 4;4;4;4;4;4;4;4 869.6119_37 0 6847107.6 0 0 0 3448251.3 5670933.4 0 2250919.9 0 5549599.2 3014186.3 1847157.1 2088662.2 3170641 3880628.9 0 2602694.5 3170609.5 232416.2 1637948.5 4080467.7 0 3737401.8 4151816 0 0 2737297.3 5329421.6 3739250.3 848800.4 9750498.3 5485431.5 0 4472157.9 5196698.4 3202735.9 2960677.5 1490401.8 1242344.3 0 3440846.5 2052181.4 0 0 3779848.5 5121986.4 5955787.8 6718043.9 0 0 5015613.2 2283864.1 0 0 0 3755669 5004157.6 4231722.3 2393040.2 3628360 3363728 0 0 3823525.3 0 0 0 0 0 3241711.5 0 2481004 0 0 0 2446588.3 0 2928308.3 0 4981180.1 12078610.8 0 0 0 5218703.2 0 0 2701443.2 0 3237144.4 3352680.5 2315117.5 0 0 2665783.8 0 0 0 0 0 0 0 2971332.1 2944106.5 3511600.7 2526573.4 2022680 5359576.2 0 5237475.1 2406509.5 5511243.6 0 4548751.9 0 5439966.7 6326284.5 6112968.1 4221642.6 0 4562934.9 2018757.6 0 0 2296221.2 4530720.3 0 2521603.5 3100819.5 1636497.9 4428291.2 1495467.3 2806596.1 0 1585519.4 3075656.9 0 0 3393309.7 3293387.4 0 0 5813009.9 1206592.3 4348724.2 0 0 4701214.6 0 0 3586992.7 4138753.3 2582094.8 2732767.8 7701732.5 3722300.4 3350741.4 2763324.1 2223469.6 2275690.7 3393898.3 5600873.1 3392002.9 3478749.6 0 2704282.2 3218829.2 3698467.6 2573786.2 0 0 2222160.1 1963602.3 0 4643414 4274746.9 3068418.1 2616047.5 0 0 6681907.6 2346789.4 0 3037218.6 2409486.9 3107797 5672990 4641300.7 8158853.4 3078977.9 0 3082298.6 2739142.7 3367732.7 0 12035979.1 0 0 0 1887447.1 0 0 3154738.6 9062578.9 2737974.7 4041771.5 0 3558759.8 4158658.1 1504728.1 0 2185412.2 3178675.2 1646012.3 2841194.4 3729857.4 3854334.8 0 3129160.1 5872880.5 3469153.3 2207100.2 0 3733168.8 3461854.7 6637180.9 2976143.8 3378193.5 0 0 0 1937483 0 0 3074013.4 2164435.3 2068105.6 4169163.6 0 4859348.8 3322247 9994344.8 0 0 0 0 869.6119_37 C04862 1-Hexadecylthio-1-deoxy-2-hexadecylphosphono-sn-glycero-3-phosphocholine M+2ACN+H Unique NA 869.6119 37 4 870.4869_55.6 2864219.7 0 2727836.9 4506831.1 2985949.3 3718901.4 3920493.5 3886452.9 1990026.5 3360182.5 0 2424990 2690205.9 2806886.7 2918220.7 2399674.9 4042249.8 2113941.5 1948099.4 3377357.2 2777428.6 3205261.6 3504703.2 2558222.6 3680989.1 2623337.5 3983550.9 0 3725444 3553449.5 3264270.3 2985237.5 3283776.9 3413378.6 3155861.7 3047910.4 2457032.8 3118076.7 2032638.1 3792815.1 3419082.6 3243156.5 2545748.8 3926730.7 2957282.5 3980108.8 3063857.6 4264369.8 2137239.5 3693556.8 2793580.9 2146165.6 0 4566421.7 3041450.3 3403532 3198340 4238528.1 2650101.7 3231354.9 2807834.6 3361108.2 2963711.6 2970398.8 3300184.1 3708505.6 3643005.8 3535133.2 3559655.6 2904528.4 3379522.5 3360137.9 2372316.5 2752128.6 2652449 3955717.1 3191561.3 3054590.3 2043520.9 3718028.8 3290528.3 2778492.3 3315969.7 4013384.4 3287099.4 2918376 3524137.6 2911906.5 3247817.3 4625368.1 2178559.1 3220696.9 3171401.8 3574491.2 3028250.5 3278499.1 3495600.1 2310393.6 2631057.6 1275717.4 682323.4 0 3910923.9 3273328.2 3503859.5 3168126.3 3183852.1 3216436.6 3597738.7 2600571.5 3022947.8 3605006.4 2919500 2954322 2471886.6 3218655.6 3031910.7 2738755.8 2864502.7 3416567.2 3110503.4 3177448.5 3287581.4 2742557.5 3722049.8 2963452 3484543.9 3508788.6 2114767 2953176.9 3455212 2814288.6 3621282 3687680.9 3024967.4 2282031.5 3453405.6 0 3367816.5 3528589.2 2929768 2683104.9 3372777.7 3627231.3 3200400.8 3696701 3074908.2 5088377.4 0 4354900.6 5463514.3 1975868.2 3033317.5 0 2919650.9 3374134.5 3068701.6 2995807.3 3008101 3388092 2247279.4 3092700.2 0 3096790.9 0 2581104.2 3151107.8 3550227.9 3245095.8 3123198.6 3187349.4 3013890.2 2650700 3330830.7 2232439 4320384.2 2851165.1 3223066.8 3322133.3 3606852.6 3599209.7 3323399 3625922.6 3175347.6 3229702.1 3066473.4 3272566.1 2533192.2 3180636 2646669.9 2495105.1 1705823.4 3628910 3122477.5 2694413.2 3381275.2 0 4575239.3 2873537.6 4528309.7 1991556.3 2066011.8 3009082 3287072.3 2796733.8 2918597.3 4037159.9 2846325.6 3353798.4 3056451.1 3318003.3 3652878.9 3369478.9 3066074 3557211 3207264.5 3360040.9 2132201.5 2966315.5 2896922.9 3498303.1 3430298.8 3738025.4 2893320.2 3667080.7 2631740.3 0 3649753.2 3165039 2941473 3278986.6 4278169.9 4053695.6 1767891.7 0 4448500 3530115.7 4215822.2 3078246.1 2683060.9 2589267.2 3772556.9 2489225.2 3581743.3 2958317.8 2239574 2891833.7 870.4869_55.6 C02400;C08441 Demethylmacrocin;2-O-Demethyllactenocin;Tentoxin M+H-H2O;2M+ACN+H Multiple NA;NA 870.4869 55.6 4;4 871.474_25.2 0 0 0 0 0 847229.2 0 0 0 0 0 0 0 9927907 0 0 0 0 631974.7 0 269483.3 0 0 2498050.5 0 0 0 2114787.4 0 0 0 0 149893 0 0 2072276 0 0 0 0 905233.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343768.3 0 1957225.9 0 0 0 1624222.4 0 0 0 0 0 0 4681226.2 375754.1 0 0 0 0 0 0 0 1405269.3 0 0 0 0 0 0 0 0 0 1661646.2 0 0 0 0 0 0 0 0 0 0 0 0 0 5143694.1 0 524503.3 0 1269052.6 0 0 13510130.8 0 1250613.8 0 0 0 1176348.6 794274.2 0 0 1165768.6 0 0 1834935.7 0 5194377.3 0 0 0 3580491.4 2436221.8 571664.5 0 760535.5 408191.6 0 0 1104747.5 699529.9 0 0 507497.4 927288.2 0 0 0 0 0 0 0 0 0 0 1299052.6 0 2872195.5 0 0 1551354.4 0 7437024.7 0 123008.2 0 0 0 0 0 0 191307.9 0 0 0 0 0 0 1057720.1 0 0 0 0 0 0 0 763520.9 0 2586422.6 0 0 0 216284.1 0 0 0 0 0 8756436 0 0 0 0 0 5111968.8 0 0 640354.7 0 0 0 0 0 0 366601.4 0 0 0 0 0 0 0 1350381.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2018399.7 0 0 9073.9 1491926.1 0 0 0 0 0 0 871.474_25.2 C01844 Pravastatin 2M+Na Unique InChIKey=TUZYXOIXSAXUGO-PZAWKZKUSA-N 871.474 25.2 4 871.6279_37.7 52151846.3 47291640.1 46180895 56340130.1 41947770.2 71162222.4 52450644.5 55993922.2 81186517 83171535.8 50812092 56006354.1 57490355.1 53496290.3 70355523.3 35208246.8 52377000.8 58404298.9 94541694 45010376 65316044.7 109479440.7 43208912.6 47744404.4 65025848.5 54258788.1 57387550.9 112493038.4 120393247.1 77773218.8 54142044.1 45270587.6 47683822.2 60467392.2 54350120.2 81186772.3 49678382.4 44197349.4 72240444.2 59550664 70953751.8 56067089.4 65892742.6 60594105.7 86226755.8 80451473.4 45232491.9 66756431.2 48277701.2 46118800.6 55939334.4 35065345.5 38833441.3 39805782.4 58146031.9 48434125.8 51975507.4 98975064.2 46674724 56282317.4 73263592.5 48198213.9 74329785 46939540.6 57439676.5 48586845 72688420.8 43266342.2 50803908.6 60879411.8 88084532.7 77251577.2 55726147.1 72156608.8 53588585.4 34738386.9 59643680.8 78851443.8 93646664.8 45694794.1 105747744 25473766.1 88049087.9 56402696.5 77678548.5 56170625 80765651.3 50684764 68903976.6 77741453.7 64370394.7 85094262.7 57322513.6 60201178.4 50459251.2 75088680.1 54858058.9 39735727.1 49813476.8 58201971.5 54436106.9 47871428.6 36774943 53360791 59644422.7 82522023.6 80847138 49510788.9 62950198.2 56981374.8 108548153.4 79344970.7 98256055.9 61293561.3 67616726.8 82599748.2 64646330.3 86894410 64189108.3 65325386.3 53415078.5 58129347 65134997.5 38105525 68619700.9 33756662.4 90738449.9 47379433.5 61792780.8 59549139.4 80636338.9 62947781.1 55183234.4 100224060.2 74087197.3 59985715.6 61639806.8 20442231.2 38521320.9 69063493.3 48477919.6 54373627.9 57244094.4 51041319 61776887.5 32425835.5 50679847.4 55260614.8 45447487.2 57410903.3 64050637.3 40509172.9 91537214.7 51189995.6 56535770.4 67591555.8 58759265.2 64062579.4 72131208.4 49453210.9 85861722.1 58345220 60513189.1 41421194 78566038.9 83267766.5 71998598 73165004.5 72776613.1 47697287.9 61268204.7 68090028.3 68897853 23526665.5 36580205.3 51023869.8 57486511.5 54140056.3 69798221.7 63206157.5 55494484.4 56774234.5 56870411.7 78836207.5 77125801.5 76713232 98075915.4 57389385.5 60214394.2 38046772.7 92414269 68153617 83556913.3 74219312.8 106808202 45253994.1 33455032.9 38636722 30914946.8 58492833.7 43996631.2 28888379.5 49814499.7 102164983.5 63035640.4 74459389.4 77297681.7 72973709.1 62474787.4 78239946.4 48145789.6 63426829.5 99251767.3 84675034.1 55215740.9 45301756.8 60136107.8 94167979.5 54454033.8 62912766 53458790.2 84309230 44591164.5 42551312.5 56616707 105984896 64240679.7 76009625.9 63812994.9 37360616 83563176 52995363.7 46079309.1 59989194.9 58545853.9 79912686.7 80802009.8 84486547.5 47183265.9 65550612.7 46185945.4 74542786.6 51988508.3 35894634.6 43969229.2 56641927.8 60570815.4 871.6279_37.7 C16889 Pahutoxin 2M+H Unique NA 871.6279 37.7 4 871.8726_65.8 4892692.8 0 4889038 5381810.3 5551504.4 5196346.4 7532923.9 7067503.5 4861387.2 4249188.9 6732878.5 7546241.4 5165167.1 6023524.5 6325402.6 6919255.6 4246834.4 5031313.7 4099031.1 6857687.5 5125997.2 7276567.2 4934173.7 6310186.5 5305397.4 5701922.9 5872871.6 5905801.8 5733778.7 3892941.5 6485059.2 6745772.2 5718981.6 3836333.8 5015229.6 7125526 6535459.5 5410159.3 8633723.9 7037196.5 1988487.9 3697084.1 5023532.5 6347677 6092672.8 6383011.6 5540076.5 4692173.4 5332429.1 5601521.2 0 0 6072829.5 6058269.6 5790612.9 4862495 4936345.1 6038080.2 7284174.8 6790776.6 6442763.5 7049599.5 6901808.1 8728559.3 8240256.9 6087532.1 5200443 7646764.3 5575932.1 6964428.8 4179245.4 5142401.3 4458368.5 3477588.5 4598409.8 6112928.4 5973677.2 6557424.8 5618264.2 4911953.6 6833581.8 6888094 4235576.9 6834608.8 5539475.5 6421991.8 4360014.3 5409232.7 6288907.1 6562404.9 3108383.4 5411384.1 4061860.7 5285834.5 4371999 5010461.9 4828942.5 5058211.9 4584874.1 0 0 5520775.9 6041471.7 7176799.6 5320141.7 8069803.1 4918591.8 4633488.7 5373617.3 6412494 5302433.9 7000477.3 5525758 5737656.6 3726925.7 4262054 5284363.1 6245801.1 5616000.3 4683125.5 7017684.1 4250534.4 4472644.2 5348761.1 5085044.6 4680858.5 6606245.9 4828340.4 5863074.5 8257768.1 7006042.7 4889053.8 5152684.7 4316050.2 3480521.3 8928586.5 5818241.7 0 6579154.5 5472222.9 7631316.2 4188963.5 6937059.1 6343607.8 4723002.8 5013244.6 6520005.7 6952798.7 0 5421704.3 4753167 3571618.5 7785496.4 6494974.6 5886979.1 5351298 5111440 9264910.2 4751820.3 5514324.3 5775565 5449962.8 5231645.6 5268026.8 4980706.1 5437589.2 4670708 5419898.7 5110347.3 6263743 7924586.2 6452648.5 4459261.7 4819749.3 3875946.3 5699623 5710838.2 8441683.1 4164416.9 5723105 5428209.8 4803701.8 7092946.7 4860722.4 5357721.9 6320733.8 8485490.1 5899261.2 6029940.7 4553087.8 6186232.7 6927458.7 4215106.9 5248004 4887857.6 6868044.2 5640877.3 5936575.6 0 6953129.4 5504301.2 5447403.9 5385150.3 7437794 7383504.4 7815190.5 8063676.4 6699741.4 5092731.2 5156293.3 5781563.9 6045224.4 5002114.4 5988261.9 5589320.8 7542663.6 5311630.9 6271311.9 3732658.2 5978656.1 5534184.9 5662372.1 5489864.3 3727264.4 4557352.2 6200204.9 6376903.5 8062766.2 7053856.1 5497741.5 4410094.7 4144931 5822033.9 4795589.5 0 4989597.3 3586645.5 7520345.4 4637930.5 5024233.6 6772839 5267920.2 6728312.7 4841884.2 5107619.9 0 3180828.8 871.8726_65.8 - - - - - 871.8726 65.8 4 872.3482_56.7 0 3362572.3 2848786.7 2183462.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3200147.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3050344.8 2726750.2 3924511.2 3412279.3 2106598 2225314.8 0 0 0 4332009.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2843918.9 0 0 0 0 0 0 0 0 0 0 0 0 0 1943908.8 0 0 0 0 0 0 7447773.2 0 2049951.1 1429158.5 2812261.9 2669951.5 2238407.7 2298426.8 4150890.2 10892275.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2476997.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2556216.8 4213017.3 2599216 3239938.5 7774611.7 3077891.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4022136.8 1395198.8 4167635.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1474231.9 2182437.9 1802099.1 1652156.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5419797.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7397815.6 0 0 0 0 0 5205348.5 0 2182919.8 0 872.3482_56.7 - - - - - 872.3482 56.7 4 872.3752_65.4 0 0 0 0 12447436.5 0 2208700.4 2297350.6 0 0 5625874 1742995.8 0 4550097.3 0 0 4490364.2 4566172.7 0 0 11727322.6 0 1459627.8 3779394.6 0 0 0 1752442.2 9017403.4 0 0 0 0 0 0 363237.1 0 0 0 10180778.4 0 6245386 0 0 1853034.5 2409068.7 5809885.7 0 0 0 0 0 0 0 0 0 3203002 0 1696413.4 0 0 0 15242568.1 2574586.6 0 0 0 2787150.1 0 0 0 0 0 0 8784628.9 8866269.5 0 0 4271590.8 0 0 2172715.6 0 2030540 1357187.3 0 0 0 0 1728151.3 0 0 0 7041683.7 5650959.1 2414679.7 2680850.8 0 0 0 0 5312310.3 0 2796757.5 0 1157001.6 0 0 5331929.1 0 12131166.6 0 0 0 0 0 0 5991626.5 0 0 0 488041.1 4665882.9 7856620.1 0 0 0 0 0 2645545.2 1229864.5 0 0 0 0 1736402 0 0 0 3377838.6 0 0 0 6867563.5 0 0 10039041 0 0 0 0 0 3136348.8 2704957 0 0 0 2404414.1 0 0 4397816.4 0 0 0 9011800.6 0 0 0 3553138.3 2321552.5 0 2392595.1 0 0 0 0 0 1323301.5 2630659.9 7171757.1 11904449.1 0 0 0 0 0 0 0 2519169.3 15459114.1 0 0 5036436.7 0 0 0 0 0 0 4411251.5 0 5691312.4 0 3623036.7 1694219.3 0 0 12875572.1 2634958.6 0 0 0 4054790.6 0 4036495.7 9876869.8 0 1575808.7 0 0 0 0 0 0 0 0 5319711.8 3277574.9 3320070.1 0 0 0 0 0 0 0 0 4292680.9 767564.6 0 0 1751383.3 14304669.1 0 0 0 0 872.3752_65.4 C04876 N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy-L-lysine M+NH4 Unique NA 872.3752 65.4 4 872.4837_50.3 0 0 3349525.8 1559006.1 0 0 1704495.7 0 1874430 0 0 1414226.6 0 0 0 4040143 1473658.7 0 1783070.5 1942921.6 0 1836422 0 3087745.1 2163964.9 1654585.3 0 2645668.8 1988868.8 1845321 1434950.2 2030313.6 1737323.5 1583929.3 0 1515944.2 1021358.4 0 0 2462456.7 2594248.7 0 0 0 0 4592043.2 1627752.1 756320.8 1394764.6 0 5038971.7 0 2330184.6 2265774.1 0 1353911 0 4588753.1 2161512.4 0 2224434.4 0 1788027.4 0 935972.1 1081654 1616621.8 1792908.2 1124177.7 2366720.1 1990186.4 2215184.7 3333448.9 1910661.7 2203014.7 466144.4 2243995.5 0 2015620.7 0 3183238 0 0 0 1531059.9 1623690.2 1102021.6 2173786.1 0 1517773.2 0 5298672.6 1377036.9 1743002.1 0 2263482.9 1654868.4 0 0 0 3400681.4 2526508.2 0 1437744.2 1570945.1 1623604.6 1482674 0 3791227.1 2246083.5 2290113.8 0 1422219.7 2045326.3 1883255.5 5696783.6 1053211.7 1305160.9 2852040 1617273.1 1937409 1132889.9 1861624.9 1233504.6 1240277.8 1404578 1747180.6 2490995.7 2074794.4 2920206.3 2876730.1 4398077.4 1478868.6 1970993.3 1846117.9 2976171.5 1897539.3 0 1933115.8 1663079.8 1701907.8 1324389 832652 508164.5 0 0 0 0 0 0 4052931.2 0 1433453.3 1292857.1 2065592.5 2300129.2 0 2110104 1792868.1 1045898.5 1665722.6 1771666.6 1796505.7 3692124.8 2737146.2 0 1880330.9 1742185 1582320.1 2107350.8 1554048.1 1433850.4 1829458.8 0 0 0 2325392.8 6565645 0 0 1337501.7 0 0 0 1852185.5 2148173.7 0 1673675.2 0 1504521.9 2030239.1 1807661.4 0 2036989.6 1799718.1 1765709.8 0 0 0 1608796.6 813116.6 0 863867.6 0 1384694.4 960914.9 1085203.2 1788926.6 1706829.8 1083283.1 2036867.1 0 2312382.5 0 1604888 1723866.1 2231128.1 4020446 2875667.2 1128995.4 2704700.3 1942281.6 0 1578570.9 0 2059313.6 0 1374213.6 1723871.9 1659009.5 1567389.4 0 4106207.3 0 0 0 1742486.7 1936362.3 0 1855639.8 3846144.3 2128902 2114199.5 0 0 4500938.1 4031951.7 872.4837_50.3 C12216 Mycobactin S M+2Na-H Unique NA 872.4837 50.3 4 872.5379_63.5 202498.8 7287042.7 0 0 2280554.7 0 0 3771650.7 0 5417170.5 0 0 2683557.1 1698499.3 1808918.1 2830182.8 0 0 0 0 2288029.5 0 4136509.7 0 0 2978360.3 6757490 0 0 0 3202715 2257431.5 0 0 2386236.9 0 0 0 5409581.5 2981599.8 0 3248039.2 4392248.5 2857364 4437732.5 5467966.5 0 0 0 3386819.2 0 0 0 0 0 0 1611192.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4437527.6 0 0 0 0 0 0 0 4325069.4 0 4690176.1 0 0 0 0 0 0 0 0 2733325.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4196852.8 0 0 0 0 0 0 0 0 1257658.3 0 0 4273586.2 0 1831526.9 0 0 0 0 0 0 0 1135090.5 0 1303749.3 1827391.5 1795734 0 0 4377056.6 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 5207985.1 3248855.9 0 1045711.6 0 4270791.6 0 0 0 0 0 0 2552376.6 0 0 0 0 4647220.2 0 0 4563663.1 0 3760397.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3611489.4 0 0 0 1044641.8 0 0 0 2790148.8 0 0 0 3390046.8 0 0 0 0 5328984.4 604802.7 0 0 1228510.6 0 0 4405233.3 0 0 0 6168218.9 0 2211840.6 872.5379_63.5 - - - - - 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18289161.3 5386613.4 873.3344_65.7 C04488;C18639 5-Methyl-5678-tetrahydromethanopterin;5-Methyltetrahydromethanopterin;5-Methyl-H4MPT;5-Methyl-THMPT;Aclacinomycin Y M+2ACN+H;M+ACN+Na Multiple NA;NA 873.3344 65.7 4;4 873.3667_65.6 32561863.9 0 0 0 0 0 5968654 0 12379626.6 8018050.2 0 0 0 0 0 0 0 11315116.6 0 0 9974744.9 0 0 3796755.2 12447277.8 0 5263231.8 28745272.8 7811751 3685631.5 0 0 0 0 0 0 8643520.9 7606307.1 0 0 0 0 3111570.2 6127383 0 0 0 6157262.6 0 0 0 0 0 0 0 0 6392113.7 6308899.3 0 0 27521386.2 6642120.8 0 0 19265230.1 0 4162941.4 0 0 0 7339581.1 0 6133942 0 0 0 0 5217413 36037392.2 0 0 4804117.9 0 0 0 0 0 0 0 4927310.3 0 0 0 4460856.6 0 0 0 0 0 0 0 0 0 0 0 18585158.9 0 0 5323980.4 4082044.8 0 20595591 0 20424670.2 7974062.2 0 0 4010638.4 5468128.8 0 5881750.5 0 0 0 4705321.9 0 0 0 0 43242203.6 6173570.4 0 0 5516406.8 0 0 0 0 0 0 0 3469145.7 0 7599559.7 6727473.3 0 0 7285394.1 8990464 0 0 0 0 0 0 3952378.8 0 37833312.5 8338904.8 0 0 7656036.2 0 0 0 5802552.6 0 0 0 0 0 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8221384.2 9133019.6 13037589.5 10386092 9282242.1 9673111.5 12790416.2 15264553.9 10261180.7 6463927.6 10228215.8 8037141.8 5244483.4 10334733.8 10855826.1 9730404.3 10049928.8 8694352.3 12551007.7 10563505.3 8282600.8 6812303.9 5661358.5 9523156.4 9456070.9 10360039.5 11119835.7 10484553.9 11521317.4 12861214.1 9910172.4 12997987.7 5879123.5 7824577.7 10345450.8 7564974.2 10767637.9 8134933.6 9285948.7 7895443 8953174.5 8881352.3 11784711.1 6128598.2 7824694.3 6686891.1 9500515.3 7134733.3 6654811.4 8054726.3 9192698.7 10560197.7 9053789.7 11187689.9 6874828.1 12256576 11884500.8 10576037.6 9038121.6 9899546.8 9937899.6 12166289.3 7850664.5 8098495 6748533.8 8234510.5 10115656.6 5660722.2 9855037.1 9835338 10790628.3 8225937.8 8229449.3 8595914.8 7779286.7 9510438.9 6980944 10581334.3 11530075.5 9874030.4 7867991.9 8767925.8 13952133.4 10169364.6 11875149.2 7890678.6 10583253.2 11821295.9 9965968.9 10097056.2 8517433 1831472.5 7833469.4 7622862.2 5785305.2 10577610.3 9207103.7 7172641.1 8923908.8 9833258.5 9936188.9 10477320.8 10169451.8 7876949.4 8781982.3 9656781.9 8961268.1 7886221.4 6320631.5 8389950.5 6888045.1 8933797.2 8333147.3 6537186.5 8448739.5 8312320.4 6891667.7 9941729 7969490.6 12149811.7 8590113.1 7717085.8 9962868.6 9993359.9 10542145.4 9905529.9 8708746.5 9492001.7 10452210.1 10789111.5 10222722.5 11308769 7092508.5 11275145.1 7749407 8352763.5 8301650.1 16650792 13753670.2 15613648.7 12666518.7 7174998.8 8239052.4 9327457.3 10000720.2 11029275.3 8390452.1 9032115.8 12216145.1 7446728.8 10038783 8590954.6 11452834.5 10922093.3 9952204.4 8852820.7 9306801.5 5166199 11328614.3 9823551 9619397.4 13667132.2 9673413.9 8318325.7 9036421.9 6734306.2 12014673.6 12824163.8 9810216.7 8146283.9 11767261.5 8416640.9 8917696.7 10365726.3 7425530.9 9658979.4 9517533 11472857.9 6734536.7 14090449.7 8250231.1 9510188.6 7694530.2 8601258.1 8699528.7 9894138.7 10490095 9419741.8 2567957.3 7895025.6 10174642.7 8765261.7 9733427.2 10399451.5 8392463.4 7693017.8 10153789.2 8546824.7 11769786.7 13826635 8784474.4 873.8348_65.7 - - - - - 873.8348 65.7 4 874.336_65.3 12637203.9 0 0 0 0 4385491.7 816848 1997390.7 2724846.8 2881411.9 0 3860917.1 2740572.3 3682934.1 2446025.8 2894935.7 3181306.2 0 0 2744846.7 3783911.8 3259908.8 6163392.3 2421448.1 3501099.5 7666933 0 2737876.8 0 0 4396208 4006645.2 3603780 0 2076263.6 4448459.5 2579394.3 2946633.2 2857001.9 3108662.1 2918970.2 2943422.6 0 2746243.2 0 3216191.6 0 4138140.3 0 9618042.3 0 0 0 0 1836411.9 1522849.4 3100599.2 3001032.5 2120438.1 7261914.9 0 4099501.1 0 2218981.9 0 3238252.3 2158518.2 0 4350378.5 4040659.2 3053353.4 0 0 2304657.7 4679062.9 1231630.6 2386676.7 3998491.6 0 3494001.8 4467156.4 2678031.4 3976384.4 3867719.9 711570.6 0 7528996 2194979.3 4688279.4 0 745938 3963389.3 0 0 9916025.1 5699506.6 2724009.7 0 0 0 0 10072938.8 0 4135058.9 2915716.9 3449728.8 3363282.4 3247610.3 2447724.5 5191385.9 0 2209614.3 7939748.8 1251236.4 0 2734073.5 1827263 0 0 3492290.8 2202836.4 2003114.5 2920655.8 0 2195323 2766924.2 0 3337383.1 8563833.4 1720146.6 4615722.4 0 4084344.4 4488001.6 1880834.8 3470651.4 3359015 0 2127821 2379669.1 1262009.7 2807848.9 7308333.4 3654428.9 2260226.1 2734090.1 1992549.2 0 0 0 0 10472719.9 2301721.1 3891319.7 0 2568952.3 2944668.5 4253949.7 2085916.4 2157063.3 2683338.8 3242020 11000359.5 3435765.7 4009410.6 3435514.6 2545718.3 1762473.9 2924072.1 3865624.7 4069186.8 3266889.1 2859088.3 0 11154537.9 3644650.4 3324999.4 2890737.5 4245049.5 5284702.1 0 2638455.5 2862934 0 0 3337639.7 3494795.5 2505003.2 1340166.1 3180328.5 2205367 3208058.4 3495234.9 2918598.8 3050766.7 3527487.1 0 0 0 0 3105231.5 8938138.6 2539261.9 0 3258576.6 0 4130960.4 0 1905598.5 3149175.2 6379244.8 1337425.3 3061413.6 2466841 3551176.1 2532754.9 2815244 3458969.2 2423048.6 3334900.8 1930992.7 2144902.7 3015501.9 6719071.2 1503348 3900482.7 2484302.1 3639491.4 1939391.2 2399868.1 2314043.3 0 2179471.8 10017534.8 0 1787886.1 1457728.4 3364196.8 2911154.9 6293609.4 4211254 2511829.7 3067680.2 8419241.8 0 8766860 4638092.5 874.336_65.3 C06510;C10544;C13680 Adenosine-GDP-cobinamide;Adenosylcobinamide-GDP;1-Acetoxypinoresinol;Lophotoxin M+2ACN+2H;2M+ACN+H;2M+ACN+H Multiple InChIKey=IQTYKHRKNGVJEO-FGHWVWCISA-M;InChIKey=NATDFORNCKZPCI-UHFFFAOYNA-N;NA 874.336 65.3 4;4;4 874.6459_37.7 7710839.9 7284160.2 8576888.4 9040995.3 9632291.4 11789974.7 5538518 10202371.9 10838384.3 14844527.3 0 9162218.5 9701241.9 11337564.5 13745339.8 8241930.6 10415703.2 11436576.7 20374920.5 7515541 8735711.8 12440901.9 5360396.7 7262899.7 10556962.4 9316231.8 9035752.6 17796583.3 12420719.4 10864172.1 9371124.8 9822633.2 8266943.2 7659013.4 12408304.1 0 8814216 10566565.4 9910956.8 11290059.6 9432212.7 9621355.1 12431127.3 13982738.7 14248741.8 9656171.9 0 9275382.2 10008039.5 9693502.8 7394958.3 8101753.4 9564755.1 10131394.1 8780482.7 11852374.6 12151965.1 13339582 7606312.4 10156083.6 12514156.2 10027170.1 11230247 8891727 10156809.1 6427851.7 8856444.1 7305488.5 7267582.4 8114291.7 8867445.8 11710527.6 10564811.5 12536140.3 10156433.5 10168581.8 10082894.3 9262793.8 18523345 4774600.2 9242570.7 5278435.1 8777920.8 8044426.2 9993764.6 8900655.9 9783521.4 10809649.4 10910601.9 8571303.9 6286312.6 12446295.7 7696016.6 12271015.8 7092409 19669100.4 11469540.7 10870435.1 11447653.6 8706191.9 7715190.9 10713143.3 9406569.2 8923272.7 11775521.4 11505681.1 7339350.4 13606639.2 9416555.8 9789613.8 17239179.7 13214662.3 16849165.7 10083916.1 7179778.8 12808782.6 9647599.3 9429986.4 14954400.5 6817312.4 12054944.8 13177312.8 10456169 10895911.7 9170972.8 9212474.6 3516369.5 10166522.9 7576695.7 9750849.7 10653797.4 11017662.3 6762454.3 13978386.7 9659530.9 11161993.6 8449200.3 0 6209216.2 7589164.7 8037908 13896753.6 11150974.1 8347382.9 7812602.4 9135952.1 9553886.8 9618012.7 7219987.9 7045292.8 9756954.5 10139190.4 14622546.9 8569141.7 3767223.3 6823496.8 10425622.7 11093992.5 11840811.1 9166299.4 17381728.8 8730296.9 14202190.9 9172155.1 8047062.6 10013513.6 4055649.4 9687401.9 13228941.5 8922558.8 6921597.2 10557923.2 17368596.3 9608918.2 11668704.2 11519380.6 11771169.6 10187242.1 11832218.1 9366832.6 10639909.8 10646173.5 9671298.7 10897102.6 12196753.8 7777245.6 13744478.7 9919065.3 9970984 7579149.7 9396682.9 7884379.3 14871352.6 12700148.7 13148262.2 8971264.1 8484540.9 7587729.5 7519284.1 8633146 10079303.9 8930667.7 13002528.9 10765435.3 7500723.1 13253962.2 9025035.7 11004767.7 7568157.1 12296440 4029008.2 4301182.2 9456316.1 12915164.1 9654743.6 9611201.5 7696407.2 14257995.4 11854604 8659130.8 7024289.5 9408486.2 10549192.7 9564340.3 11850593.6 16746272.2 0 7884431.1 10640717 14925519.9 15678318.7 13945611.8 11554644.2 11008974.1 0 11896406.5 10109173.7 13446776 10185273.8 7940845.4 6884026.6 14161404.5 7490305.7 9922769.8 9808495.2 8497734.7 10511489.1 874.6459_37.7 - - - - - 874.6459 37.7 4 874.8815_65.4 5750393.3 3006433.8 4140483.6 3318158.9 5505638.4 3298298.9 2780970.9 2117303.1 2065330 3245413.5 3764728.5 3486433.5 4110933.1 3059919.9 2982995.9 3472100.3 2934635.7 2796491.5 3670153.2 3162838.6 3406771.9 3143725.3 3799610.6 2255217.1 3243148.1 2669354 2940213 4239074.6 3475282.9 3159560.4 3962722.5 2869685.7 3077415.5 4045195.3 4595818.6 3633580.1 2869945.7 3851674.2 3110131.7 3060490 4613541.9 3115985.6 3692870.9 4521588.3 5903845.9 4691265.1 5883506.8 6213481.8 2988765.2 3833042.8 6220105.6 3717762 3066258.1 3049828.3 4443890.1 4968168.1 4338789.3 4843634.1 4624355.1 2898654.2 3980194.9 2316446.5 3987949.5 2402524.7 1818460 3752441.3 2648163.9 3209926.4 4546270.7 4873758 1785974.3 2868343.4 3391845.6 4036242 2838338.2 2914653.6 4870622.7 4227005.1 2405691.7 3497096.3 3653977.9 3672162.2 5767867.5 3296023.3 4268582.8 2903833.2 4693509.4 3477658.2 4484088.5 3355002 3586006.1 5314581 5005606.2 4454609.5 5760018.3 3631866.1 4596191.8 2426897.6 3655918.9 4994799.8 3437252.7 3244675.6 3452183.6 4884935.3 6211527.4 3190327.3 4829232 3945072.6 4880279.7 2672724.5 4789207.2 3667209.9 4258028 2438770.1 3186258 4101785.3 3463385.1 3262381 2586352.8 5044042.4 2437193.6 2841049.8 3446853.5 3864191.8 4900720.6 4842429.1 4129648.6 3044260.7 3807988.8 4251885.9 2419421.6 3680900.4 3535569.9 4896508.4 4576930.3 2793467.6 3079742.4 0 3543064 6289877.6 3550804.6 4612632.6 4323530.3 5346056.8 4229989 3307307 4169021.4 2896247.4 5167115.8 5926746.1 4773703.9 3083342.6 2095967 3337264.2 3946817.1 2434573.5 4383901.1 2601832.5 6334310.2 3608850.3 3920926 4058508.4 4285144.9 2889807.3 4388303.5 5128988.3 5755702.7 4969861.3 2776258 3508871.5 4815669.2 5168279.2 3157638.3 3125951.8 3127215.8 3671576.2 3875996.1 2222075.8 3148067.1 4517963.2 5000101.5 4284038.5 4167104.2 4648102.1 3522675.5 3865849.9 2399020 2970607 4706574.1 4530727.5 3921454.1 2995291.6 4167823.8 2855693.8 3250490 3191618.3 2891429.5 2447015.9 4629714.4 4506168.7 2848116.8 3268578.5 4004568.6 3572469.5 4398528.5 3795645.3 3267605.2 4059072.7 4149305.3 4793428.3 5361108.4 3633223.4 4204886.2 3736795.8 2569372.4 2610010.3 4397353.8 3143148.5 4325238 3752814.9 3560118.7 3656905.8 3319168.1 3875680 3777991.7 3100657.2 4023744.2 3147496.6 4352207.8 3593172.1 3772567.1 3297166.7 3646684.3 3625895.1 0 4947578 2992124.1 3331551.6 9038139.6 3852149.3 3644219.6 3470010.5 3938883 3013787.4 2496933.2 2907135.6 5142734.2 874.8815_65.4 - - - - - 874.8815 65.4 4 875.5919_25.7 0 0 0 0 0 0 0 0 0 0 0 0 1433035.3 0 0 1223111.6 0 0 0 0 0 0 0 0 1428780.7 0 0 0 0 6761001.6 1422374.4 0 0 0 1389840.3 9297121 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8156141.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1064726 0 0 1038220.5 0 0 584341.4 0 0 5075035.7 0 0 0 0 4443586.7 0 127149.8 6495131.9 0 0 901459.6 0 0 0 0 0 0 0 0 0 0 0 0 1241054.4 0 0 0 0 0 0 1435448.3 0 0 0 0 0 0 441388.7 0 0 0 0 0 0 1896318.9 6826690.2 0 0 0 0 0 0 0 3994344.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 802003.5 636557.6 1013528.3 0 0 0 1624926.6 0 0 0 0 0 0 1787637.2 0 0 0 0 9807223.8 0 0 0 2802967.8 0 0 1584726.9 0 2902809.9 1336417.8 0 2166443.2 1537451 0 0 1346156.2 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 1565545.3 0 0 0 0 0 0 0 0 0 0 0 1025399.5 0 0 0 0 0 0 0 2451744.1 0 0 0 1952866.3 0 0 0 0 875.5919_25.7 - - - - - 875.5919 25.7 4 875.65_37.7 1364583.4 0 2049436.7 0 6568907.2 0 0 1310230.5 0 3233499.4 0 1456470.2 2290905.4 4596561.6 2759198.8 0 1769051.5 2311482.9 3533094.5 0 1560627.8 946338.4 0 0 0 0 7068006.4 3947470.2 3385889 0 0 4046602.7 0 563786.4 0 0 0 901304.8 0 0 7263580.3 3458009.7 3973409.1 0 3071011.8 0 0 0 2087451.5 8881672.4 0 0 1565007.2 2467228.6 0 2246613.4 6183586.5 7932701.4 0 3298933.5 5013598.3 0 4504417.6 0 0 0 0 0 0 0 0 2990339.6 0 0 2347841.6 0 0 8236677.4 2318024.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306748.4 2858396.7 0 1750115 1879515.9 0 0 1978375.4 4364647.7 0 2511086.4 10590764.6 0 1744758.5 0 2347970.7 3553918.5 3807282.1 3713193.7 0 0 1840802.7 0 0 2383781.1 0 2512585.5 0 5296658.4 5302407.2 0 1203708 0 1456026.4 0 2125465.2 0 0 6119814.5 0 1566605.6 2192417 0 0 0 0 0 1975196.5 0 0 0 0 0 0 0 0 1782976.7 1951942.8 0 0 0 0 2971147.6 1394390 2322774.3 649693.2 2889268.6 0 8495411.8 0 0 0 0 0 0 1547114.3 0 2898923.6 4390486 4721018.1 2553986.6 0 0 0 6246659.4 0 0 0 0 4512718.5 3410172.3 0 2963661.3 0 0 0 0 0 3922503 2794328.5 0 0 0 0 0 0 2337283.3 7030205.9 3435160.2 3673840 0 3206726 0 0 445648.6 1171510.9 0 0 0 2936509.2 0 2086616.5 6616099.2 0 2280770.2 0 0 0 10626642.5 2475197.6 0 3200063.5 0 0 2404395.8 2133006.3 3510093.8 0 3196851.8 0 0 2724149.9 2375346.2 1437923.5 0 0 2826804.5 2360518.7 0 2271026.1 1969551 0 7092532.5 875.65_37.7 C15954 Thermocryptoxanthin-13 M+H-2H2O Unique NA 875.65 37.7 4 876.0947_24.4 0 0 0 0 568978.2 0 0 163367.2 0 0 0 0 1266859.3 894855.6 0 0 864464.9 1685412 0 1199940.2 3902725.4 4821307.2 252702.7 0 346992.7 0 0 0 1927781.3 0 724811.2 0 0 0 678744.2 0 368496.7 0 0 345006 1309386.6 0 0 763801.4 0 0 0 1083118.1 0 0 0 0 0 0 514844.4 0 0 1202656.7 0 0 0 0 0 604078.8 683145.6 0 0 544802.1 0 1034135.6 505566 503165.1 0 699666.2 0 0 723534.4 0 0 544636.3 0 0 798916.1 2956675 0 0 0 1849455.3 0 439762 0 0 0 1256203.2 0 0 6196956.5 0 0 0 0 0 0 0 0 0 0 0 0 0 347644.3 0 0 344198.9 0 613522.6 0 3800168.9 2087876.3 0 530573.4 0 0 5367923.3 0 1990011.1 0 460831.3 0 0 981105 0 0 190351 1846463.9 1044115 1299108.7 0 0 0 0 0 536643.5 566635.5 0 400911.4 0 0 0 0 0 0 3913538.7 294145.4 0 1260764.7 429708.3 1589596.4 0 684281.6 0 0 0 0 0 0 0 795724.6 0 1585109.5 1041079.4 0 894138.9 0 0 0 0 0 903583.4 1639993.5 0 0 0 0 0 535376.2 2232159.4 711813.4 801173.2 0 0 927929.2 0 0 0 848261.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 736500.1 0 0 0 0 0 0 0 583027.8 0 729910.9 0 0 0 0 0 0 0 1458666.2 0 0 0 1059078 1736697.4 0 200420.4 0 0 0 0 1316028.5 0 0 0 0 0 0 876.0947_24.4 C11038 2-Deoxy-5-hydroxymethylcytidine-5-diphosphate 2M+ACN+H Unique NA 876.0947 24.4 4 876.5217_53.8 4214995.5 0 0 0 0 1593539.8 0 0 4197202.5 660916.4 0 0 0 0 0 0 0 0 1530404.3 0 0 1663256.5 0 0 0 0 0 2415907.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6332913.8 0 0 0 2704452.7 0 0 0 0 2107603.6 0 1693752.8 1585533.4 0 3640560.6 0 0 0 0 0 0 0 0 0 0 0 0 3570316.4 0 0 0 0 0 0 9390777.1 1761760 0 0 0 1646759.3 0 1953736.2 921883.7 3333156.5 0 0 1890031 0 0 0 0 3194199.4 4298683 0 0 0 4498403.1 0 1925616.3 1735798.1 2757223.1 0 3350261.2 0 0 0 1772481.2 0 0 1517251.1 1401805.1 2125471.4 0 0 5822595.9 0 0 0 2081957.5 0 0 0 9358330.2 0 1579493 0 1973330.4 0 1971741.7 0 0 0 0 0 0 0 4564428.8 0 0 0 0 0 0 0 0 2953343.2 1503176.1 0 0 0 0 6502154.6 0 1795631.7 1813923.6 0 0 0 0 0 0 2849450.4 0 0 0 0 2381969.5 2319234 0 3119120.2 0 0 0 3448496.1 0 0 2239198.1 0 1653665.3 1958893.9 0 0 0 0 0 0 0 0 1954324.9 0 2414247.9 0 0 0 0 1371100.4 4356139 2144205.6 0 0 0 2913033.6 0 0 0 1503050 0 0 0 0 0 0 0 0 0 2232775.1 1564441.3 0 0 0 2369482.8 0 0 0 0 0 1971788.8 2834231.2 0 0 0 1739303.4 0 0 0 0 0 0 3525342.9 2060294.9 0 8175067.3 876.5217_53.8 - - - - - 876.5217 53.8 4 876.5402_53.1 0 0 8094832.9 8727712.3 0 0 0 0 6136266.7 0 0 1703189.2 0 0 0 0 0 0 0 0 6018184.4 0 8871915.6 0 9904385.3 0 0 0 0 0 0 0 0 1904312.1 0 0 10589013.1 0 0 0 0 0 0 5371508.1 5655404.2 0 0 0 6942940.8 0 0 0 9439885.6 0 0 0 5578221.3 0 0 0 0 0 0 0 0 0 0 10591847.4 0 0 0 0 4724050.1 0 0 9778935.6 0 0 8953945.1 0 0 0 0 2615464.4 0 0 0 0 0 0 12018242.7 0 0 0 0 9906677.3 0 0 0 8005098.4 0 0 0 0 0 0 0 6944523.8 9866652.9 0 0 0 7827446.4 6412999.2 0 0 6462751.5 11356501.2 0 0 0 0 0 0 0 11248720.4 0 0 2190575.2 3657185.6 2483598.2 0 0 0 0 7789626.4 0 0 0 0 9149935.1 0 0 3704290.8 0 0 0 0 0 0 0 0 5301840 2742167.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5266866.5 0 0 4701351.6 0 0 0 3132447.8 0 0 0 0 0 6681136.8 5735599.8 0 0 5604090.9 0 2956982.9 0 10440305 9935565.4 6956709.1 0 0 0 0 0 0 0 0 0 0 7354848.8 9702652.2 0 0 6225546.6 0 9763252.7 2333230 5349362.7 5521990.6 0 0 0 0 0 0 0 0 0 8780571.5 0 0 0 0 0 0 0 3104204.8 0 0 0 5563754.1 0 0 0 10210139.2 0 1379721.7 4558553.6 0 5364329.6 0 0 0 0 876.5402_53.1 C20032 Batrachotoxinin A 2M+ACN+H Unique NA 876.5402 53.1 4 876.5553_46.9 5069163.7 0 0 4168531.3 4803467.9 2618821.9 4404846 9159818.9 0 0 0 8351551.4 6888595.9 0 10417862.5 6169286 10334864.5 4284408.4 8114368.6 7031055.4 5921932.1 0 10541658.4 8905569 7979661.8 9386074.1 6390899.4 0 0 0 9331658.9 9604808.1 11871980.7 1387925.5 0 11598614.7 3706717.1 9300364.1 0 7430272.4 6706115.2 8293362.9 5156069.5 3192422.2 8839477.4 0 5966219.1 8406201 5732060.1 8151288.8 0 0 0 0 0 4618024.1 0 0 3845175.5 0 10563775.9 0 5321777.2 9481146.9 6134849.3 6926354.1 3533814.9 11505759.6 3871542.4 3080789.5 0 6390173.6 0 0 0 0 6950379.5 0 10264083.9 5344567.4 0 6947906.7 0 5079751.1 0 0 0 4945120.5 0 0 9143507 6786652.8 0 0 10183485 9439378.1 0 0 0 0 0 0 0 0 0 0 9048754.9 0 9191045.3 3197762.1 1868551.3 7873542 0 5755981.2 0 864649.4 0 0 6642316 0 9121402.8 8966719.6 9382552.5 0 7034362.8 8550934.5 0 9020688.9 5390646.2 5113801.2 0 0 8828317.8 0 0 0 9669160.7 9542148.3 5409724.9 8688059.1 0 0 9540209.4 5177061.3 0 10510994 10059904.1 0 0 7310526.7 0 4847719 0 396910.8 0 8939756.4 0 6976170.4 5855385.1 0 0 6525688.3 11959460 0 0 10276549.2 3861356 8003186.2 0 0 8586743.3 0 0 0 6134302.9 0 11563101 0 8552866.4 4544946.7 0 0 7763777.8 4448967.1 0 6957586.4 0 0 0 0 0 0 9220607.9 6210437.9 7250441.9 6530608.8 0 0 0 8710521.5 0 0 0 9354793 6423915.7 6062155.4 0 4875440.7 0 0 2294221.3 0 0 7420200.4 9268792.9 0 10456585.4 0 8384508.7 8377355.9 0 0 0 0 5881415.7 0 0 11417588.8 10029357.5 5954126.2 0 7991000.5 0 6092633.4 0 6378358 0 0 7626046.1 5738416.9 5364152.5 0 0 0 0 6667797.4 8323366.4 876.5553_46.9 C17987;C17992 Istamycin A1;Istamycin B1 2M+ACN+H;2M+ACN+H Multiple NA;NA 876.5553 46.9 4;4 876.6837_38.2 6536375.9 3732655.4 6318325.2 6565866.8 6449252.1 5334733.8 4225144.9 1418466.4 5035360.9 5251554 0 6127655.8 2371851.5 6452035.4 1944472.5 8725723 11145815 6629893.6 5479848.1 9048200.3 6092851.3 4869168.8 4070950.6 10382269.6 5788192.6 6733067.5 6001229 1742342.8 8203135.5 5134400.7 9029503.3 2606873.2 0 4728830.1 5522289.7 11675822 5946869.7 4254075 0 4486857.8 7635071.6 10145401.2 3638682.4 10846782.2 5187782.6 8660830.1 15086382.8 223694.9 5731584.1 7638950.5 7769637.4 3194856.3 4383975.1 2782528.1 4460236.8 6252649.5 10003758.4 4750546.9 6351217 4060698.1 5503194.7 0 4160388.5 5070790.9 3596732.2 9589169.5 5451690.2 9474380.9 5366466.3 6681487 6385310.4 2786463.7 3374700.4 10344829.4 4315234.6 5612400.9 4928855.2 3154906.7 5317315 3361400.9 6713400.5 2866766.4 7607043.7 5025053.1 4811248.2 6394111 8889470.9 7017404.1 9169955.2 8342085.2 7799057.3 16827948.7 9515684.2 12242429.4 3186279.9 6749775.3 8287984.2 5600436.5 5038048.9 4466445.8 5193212.7 6260058.1 6356159.3 8540568.1 7223606.8 5553713.9 4034685.5 5198933.7 5190928.3 4674520.3 5985144.7 4480466.6 5615402.7 4016049.5 4585473.1 5717276 6470766.1 5263603.4 4994749.2 5341420 6315489.7 4436373.7 5361664.4 5543959.3 7757734.6 6257210.2 0 6272719.9 5624268 5124378.2 6074235.5 7106965 5858878 4859262.5 5352192 6751186.5 4166689.6 26013417.8 5112220.3 4766476.2 5736562.8 6967656.3 5300550.3 7537942.2 7750748.9 6959180.2 5719383.6 6824158 5547408.5 4525335 4152800.7 6203212.7 9301465.4 6021895.5 1258860.7 2734204.7 3305207.8 5351442.7 4843336.7 3652565.5 5383959.2 3475007.6 1452242.5 5701560.8 3252076.5 6294920.9 4869364.4 7971947.6 9989721.4 4399067.5 8767784.7 3567597.2 3833544.1 5430062.2 11746189.7 6676901 0 6704932 10222244.6 4675928.2 9212139.4 12752881.7 6673382.5 5011920.6 3851644.9 2773546.5 8798587.4 7595946.6 10376248.3 8202340.3 5427628.3 5436265.2 8868578.5 3403212.4 7183804.4 8339611.9 5150934.3 6545203 7709869.6 2746826.9 6061701.6 6681709.8 8875139.6 8717038.6 1784016.5 8178296.2 3816075.1 10018425.1 7615569.8 4201635.6 3858301.6 3992966.6 5821620.9 8492222.7 3677315.6 9015997.7 9148141.2 4177814.7 4519793.4 3903974.6 9687596.1 4162928.9 5135672.8 5445339.2 10470995.4 1494866.1 8644004.5 1535480.9 8215023.5 3173732.7 4500077.9 6130763.7 5507532.2 9636032.3 0 10879572.3 4648697.9 1029999.8 9062189.4 7471671 11433711.5 7798605.6 6487938 7234772.1 8062355.8 4554213.6 5459009.5 876.6837_38.2 C12272 N-Oleoyl dopamine 2M+ACN+H Unique NA 876.6837 38.2 4 877.6875_38.2 5727778.8 1753732.7 3195000.5 3496432.9 4194361.2 1941967.2 1791036.4 1742049.5 2647732.7 1983270.1 1189326.7 4223040.3 2201460.9 2791370.3 1996593.4 4131578.6 4308419.4 3206461.8 0 4599945.6 3185161.2 3794565.2 2379898.3 1240582.1 2316275.1 2983822.6 2738439.6 891839 3255447.9 0 4754876.2 1292150.9 1386404.8 2941490.6 1921920.6 0 1544239 2890444.9 0 0 3156597.5 3484951.9 3205725.6 5966720.3 4117919.9 3696707.6 7028804.8 0 3559318.3 5212961.3 2596181.2 688395.6 1849025.1 2004802.5 1427776.8 2548655.3 5056912.8 3195295.6 2563267 3270440.3 1361819.6 0 2566311 1874118.9 2166061.5 4299092 2028683.2 5855101.9 3081719.2 3946666.6 0 1973510.8 2007859.1 5972544.3 3197292.1 3055164.1 2506551.7 1472342.6 2286903.5 2041369.5 1703335.8 2873107 3571518.9 1655641.5 3248937.1 4213830.9 4014172.9 4443415 3629294.3 4593631.9 4311336 3702114.9 4893124.3 5424707.9 523371.8 2766143.3 2783471 3315368.2 3471953.9 3138174 0 3594463.1 2741512.5 3783818.7 2434926.7 2483838.4 415506.3 2108907.4 2808011.6 1533586.8 2891048.6 1917611.8 2958768.8 910137.2 1592432.3 2128433.2 4006463.8 2616257.9 2146568.2 3372415.2 2383488.8 2066125.7 2451340.3 3179370.4 5156498.2 8296201.4 0 3363596.1 3234526.6 2623523.3 3342013.5 3901137.8 2589406.2 1152520.6 2902727.6 4384689.5 2148586 0 2185590.6 0 3099436.8 4877356.7 3270868.7 3627920 5682045.8 3610398.8 4319251.1 3315871.6 0 0 2102899.7 2767886.2 0 2269273.4 2346748.6 1064495.8 1549863.5 2702553.1 2832942.5 2316070.9 3486376.2 2266414.5 0 2808852.7 4369231.9 3798912.5 1754786.3 3444598.6 3285098.4 2370617.2 4352496.3 0 2017024.7 3905925.9 3783374.2 5553068.1 2058478.1 1752575.6 5128954.7 7464254.2 4362583.3 5040607.4 4270555.5 3952550.8 1348170 995996.2 3801327.1 1849221.9 3358324.5 3061033.6 2951959.5 1942143.4 0 1593860.1 2362721.2 2539685.5 3515562.7 0 3266672.1 6669814.9 2928461.1 2363617.6 4783623.6 4524929.5 2360547 2814654.7 0 2908412.9 1912344.3 5979696.5 1549374 1254759.6 2448899.7 2969373.6 314632.4 3460558 2664169.9 2308463.9 2776705.1 2193756.1 2625835.5 1949877.1 2690284.2 2731061.5 5280177.5 0 1697325.7 0 4703607.9 1684756.6 2572149.6 2976005.9 2868426.7 3378671.3 0 4613089.3 2211436.6 1380828.8 5143666 6041869.7 3590669.2 3647582.2 4027828.5 3422813.8 3505953.8 2822312.9 2867822.7 877.6875_38.2 C01967 Ubiquinone-9;Ubiquinone-45;Coenzyme Q(9) M+2ACN+H Unique InChIKey=UUGXJSBPSRROMU-WJNLUYJISA-N 877.6875 38.2 4 878.5161_53.9 0 0 4718828.6 0 0 0 2461203.1 3172784.3 0 0 0 0 1370875.8 0 1164220.3 0 0 2035080.5 2244348.2 0 0 0 0 0 2747651.9 0 0 0 2564336.6 0 1149411.5 1855399.3 0 2708482 0 0 0 0 0 0 0 0 0 0 2280345.3 0 0 0 3971012.6 0 0 0 0 0 2055366.6 2096590.7 1232270.5 1129251.7 0 2427748.1 2324462.9 0 0 5760614 0 0 0 2236823.5 2563507.9 0 3871842 0 0 2104590.3 0 0 1186928.8 2471244.5 2175300.7 0 0 2579401.3 0 0 0 0 2255653.1 0 2785169.7 0 1908312.3 0 0 2538150.6 0 2166977.7 1750285.3 4221773.6 3519172.3 0 0 3811266.7 0 2263435.9 1577541 0 1678469.1 2590943.8 2202793 0 0 1803193.7 0 0 0 0 0 2955749.5 0 0 0 0 0 4324466.9 2697758.1 2431119.9 0 0 4322097.3 2308030 0 1453693.2 0 0 3257261.7 0 2832264.5 0 0 1441952.9 0 0 0 0 0 2098570 0 0 0 0 0 0 0 0 0 0 0 0 0 2800337.6 0 0 0 2437910.3 0 0 2001148.1 3493532.2 0 3442387 0 4152355.7 0 0 1629826.3 0 2723867.6 1838576.6 0 1910652.5 1254723.1 3353128.4 0 0 0 0 0 0 2599019.2 0 1776992.3 1406864.1 0 0 2409205 1048241.4 0 0 0 0 4266089.6 3523814.1 4865268.7 1827664.7 2878696.8 1841585.6 1919793.8 1697460.7 1941078.9 2766147.6 1557299.2 2826990 2677891.9 2514342 2725527.5 0 2426038.6 1777773.8 1097462.9 2052683.3 1631664 3046326.1 3407571.4 0 0 2014771.8 4745180.9 0 2688858.5 4416104.1 1283141.6 2734950.5 0 0 0 0 0 1917209.3 3815663.9 1763848.1 0 2379334.6 0 2564200.9 2695996.6 4726418.2 0 878.5161_53.9 C12062;C15021 Naphthyl dipeptide;44-(Diphenylethenylidene)bisNN-dimethylbenzenamine 2M+ACN+H;2M+ACN+H Multiple NA;NA 878.5161 53.9 4;4 878.5378_52.8 6362846.4 0 0 0 0 0 0 0 0 0 1926953.6 0 0 0 3769012.7 0 0 0 0 0 0 4884731.5 0 0 0 0 0 9589266.8 0 0 0 0 0 0 0 0 0 3256681.6 0 0 0 0 0 0 0 0 5504094.3 2643371.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4037471.3 0 0 0 0 0 0 0 0 0 0 0 0 3337502.8 0 0 3639819.2 0 0 5295680.6 5463696.8 0 0 0 0 1469112.1 0 0 0 0 0 0 0 0 0 0 0 0 8243450.7 0 0 0 0 0 0 0 0 0 2165604.5 0 0 0 0 0 2870820.4 0 5606443.8 4302705.1 0 0 0 0 0 0 0 0 0 0 10414191.7 0 0 0 0 0 0 1811630.8 0 4995235.1 0 0 6305648.6 0 7655070.2 0 7197857.7 0 0 0 0 0 0 0 2870215.6 3989235.1 0 0 0 5630226 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 684499.4 0 5051358.4 3364449.2 0 0 6776881.4 0 0 2847542.8 1622428 0 0 0 0 0 8390847.4 9380420.6 0 0 0 0 0 0 0 5522034.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6435263.3 0 0 3209795.1 0 0 7464486 0 0 1125241.7 0 5554003.3 0 0 0 0 2228121.5 0 0 0 0 0 7607233.6 0 0 3718479 878.5378_52.8 C07909;C19899 Sirolimus;Rapamycin;Dolastatin 15;NSC 617668 M+H-2H2O;M+ACN+H Multiple NA;NA 878.5378 52.8 4;4 878.5762_37.6 0 4547857.6 6004738.2 7294439.2 4712129.4 0 6046908.6 2654341.5 0 0 0 2072015.6 620000.8 5134050.2 3395071.1 2127801.8 1684383.7 2124298.3 1193664.2 0 0 0 5435715.7 0 986644.6 4599409.4 3766129.1 11301797.3 0 0 729702.2 474269.3 6571163 1782114.3 634392.6 0 7191080.9 1311152.4 0 0 462119 0 1890407.9 0 0 0 3171703.4 0 6009337 7448762.3 3768070.6 3351528.9 4198516.1 4379114.8 3557032.7 0 1399145.1 433535.6 5739948 496083.5 1399720.2 0 9678110.8 2431069.4 0 1259661.5 4053188.1 4882589.8 8711220.3 354055.3 151424.9 6535370.2 184086.1 3468460.5 3272122.6 3247052.7 0 3559012 1232968.2 3538275.9 0 347174.4 1469201.8 9639361.1 0 3383545.8 65549.8 0 3021834.4 6089244.2 982875.1 4444477.7 7575194.8 5366010 5776160.3 4834295.4 2020922 4619143.3 4851623.5 2999814.7 4604374.7 7799494.8 8846963.3 1703114.2 937352.8 0 1270198.2 679486.3 3396983 6348227.6 5929104.3 1174373 0 2450156.6 653517.3 0 0 0 0 3599846.4 0 0 7091369.5 5304299.8 0 799583.5 1044564.4 0 3487927 696587 0 0 0 0 2343190.2 0 1202117.2 0 5018453.1 658144.2 0 0 0 0 0 975620.6 0 2980000.4 0 4507784.7 0 6046703.5 7879208.3 0 0 0 1549911.4 0 5788805.7 466048.2 0 0 3150256.8 1463592.9 0 0 1634603 5964372 0 1233111.3 0 982183.1 0 0 5088179.5 0 2991508.8 627412.8 0 3062699.2 4781166.2 0 9871453.2 0 509953.2 0 0 5455174 533713.7 0 852456.9 2053490.2 4197896.6 0 1020534.1 0 0 0 6527088.5 6971139.3 5901367.9 5551440.2 0 6050535.7 1448229 0 0 705073.7 120785.5 5891691.5 6938916.2 4143851.4 925042.7 563334.7 6877417.4 376418.5 1119724.9 527708.5 2273984.1 6716552.6 0 5583134.6 4672261.1 4217895.9 0 4403377.7 4007806.6 0 0 0 449903.3 6946516.7 0 667585 0 0 0 465961.4 1654341.7 453213.1 0 376229.6 0 5301371.6 3792340.2 4945850.4 0 878.5762_37.6 C13888;C15272 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-1-myo-inositol;3alpha12alpha-Dihydroxy-5beta-pregnan-20-one diacetate M+ACN+H;2M+ACN+H Multiple NA;NA 878.5762 37.6 4;4 878.699_40.3 5616251.2 1270821.7 5789177 7667756 6972073 3651458.7 3647570 3650748.4 5235318.9 5018668 9860719.6 8100649.9 2764946 7053542.7 4859186 4358140.2 4699500.4 5961311.2 0 4777730.5 4307826.4 5978696.6 2706343.4 7971357.8 5713792 7115739.7 5852513.8 0 5728449 2648961.1 5020772.7 2901427.9 4264545.6 4882558.4 2996382.4 7977491.8 6270647.6 5087433.6 0 5710850.8 7383622.3 6204752.9 4029359.7 2913502.4 7236592.3 3234224.2 6343337.9 0 4083940 5805298.7 3172346.2 2998261.5 5188766.5 4883461.5 3466269.9 6214455.4 5285843.4 4168552.1 2252654.6 4177082.3 6035918 0 1356659.8 5321005.2 0 5590681.2 2627948.2 5698355.2 2870477 5226114.3 0 5062264 5197828.6 7893337.3 5735130 10013941.3 6330414.2 4906636.9 6014092.1 3880940 8167043.5 3991933.7 6983032.5 1943220.6 6751684.2 3788887 6162346 5497499.8 6573341.3 6032879.6 4245249.1 8715121.3 6616027.4 4688660.4 4371024 7522782.7 6059707.6 4388742.4 4100958.9 4221958.7 4002691.9 5216491 6225827.7 7575704.2 5329899 5392826.5 0 4828162.8 4713252.4 2147628.4 7225635.8 4009977.9 7609564.3 0 3094146.6 4704278.9 7288300.7 3269381.7 2991270.2 3764997.4 6334146.9 5903108.3 2855886.1 4718156.8 10071838.5 7489738.4 0 3422583.9 6185123.2 3438553.1 5977993.5 4303456.3 4126302.7 2902744.5 7460237.8 4503211 1858147.2 0 3463928.9 4953063.1 3006484.9 4074660.2 8506245 4571726.6 5230770.5 3522245.6 6792323 5032696.2 0 3156077 2904328.2 5169866.7 0 5659800.1 0 3121319.8 3346471.4 3206051.6 2851073.4 6010216 4183669.3 3996973 3755875.5 5702077.8 7784469.3 7197497.1 4925317.5 6678690 4553716.4 4163747.2 7421259.2 3962734.2 4296044.8 5333380.1 4746104.8 6572599.1 4878508.2 5914159.4 3746229.4 4662012.9 5738696.9 11392377.5 4420298.5 5073189.3 4193419 0 8292873 2607656.6 7152711.6 5743680.6 6934649.2 3721871.3 5993696 2272457.3 2328443.9 7347766.3 5338468.6 5355000.1 4658115.3 0 6805780.6 5535767.7 6317139.6 6715316.9 0 5543696.5 0 7230078.2 4665977 6657675 5559015.5 4844892.4 6581698.5 4699755.9 1301992.6 3627018.5 4794843.7 4980986.6 4487204.1 2914646.3 4525942.9 2792021.8 3233443 4779201.6 5658874.4 0 8184456.6 0 7557099.7 6621068 4630311.4 2729682.8 6265420.5 6113865.9 0 4351542.2 6602337.8 2778574.3 10947434.3 4531324.8 6089515.3 5912763.3 2929967.3 3327937.4 6651697.2 0 4274344.8 878.699_40.3 - - - - - 878.699 40.3 4 879.7029_43.1 3447673.8 1228758.7 7321966.4 3905558.8 4499176.5 1206360.5 1337530.7 3267270.1 2210917.2 1909677.3 0 1630091.2 1686271.3 2898400 1593415.5 2140197.7 2365674.5 1980724.8 3040204 2280793.2 1930007.6 1931309.6 1466239.1 1906133.3 1390574 3975732.5 3638899.5 2664532.4 0 4274319 4046077 999845.7 4475991.9 4741872.6 0 4637976.7 1860357.6 0 0 1371113.3 5224826.1 5107523.5 1967959.4 5669517.4 5211006.9 4765864 4988791.7 0 6422510.9 4978501.2 2938419.7 1082566.3 0 0 4489015.9 2612926.2 1618980.1 3723129.2 1704736.4 2684630 2027426.3 5562552.3 3195880.7 0 0 2515250.6 0 3825411.5 2877514.4 3963523.7 0 1827457.9 1502252.2 3952627.7 1721858.7 4684244.2 0 0 3808760.9 5878696.7 0 1874719.3 3034412.2 1858798.8 2172663.2 1446325.7 2545971 3241505.5 4126013.7 7507783.8 2791876.3 0 1660087.7 6148091.4 4901541.7 1960441.4 6814813.6 1581206.5 2392258.1 1743806.7 0 1712104.3 1460982.1 2579064.8 1906126.1 4144057 0 1577976.4 3820843.2 5154269 2670315 1432177.1 2483124.1 0 0 2713092.1 0 4106340.9 0 1318868.4 3334848.4 0 1056204.1 2025664.3 7708727.3 1121729.4 0 4453681 4848321.8 1793804.2 4895505.1 1360383.9 0 7041244.3 2102657.4 4821265.8 3704007.9 2622046.6 2722906.4 5100130.9 2225325.9 4601150.1 4151712.3 4662950.1 4601032.4 4072382 0 0 4707817.7 0 2037902.9 2062340 1073151.9 3273303.4 0 0 3682934 2929983.1 2637218.8 2867666.8 3278851.9 0 894875.7 3230863.7 2501449.1 1760469.1 5610588.8 6742069.3 0 3161461.4 5223749.6 0 1363045.8 2717978.8 4490351.5 0 0 0 3583381.8 0 5203288.7 7677191.6 3286779.8 1436559.1 0 0 0 3036728.5 0 0 2417929.4 0 0 1674685.4 1841722.1 0 0 0 1473743.4 0 0 1221549.6 2617619.1 4913031.7 4524272.2 0 0 0 0 3866629.3 3590270.3 7320652.6 0 4187403.3 0 2706895.2 2773842.8 1514133.4 4024232.3 0 3482816.5 0 3978841.5 672937.4 7016997 0 6154873.1 0 4142834.3 2949784.3 0 2822479.7 3580346.9 2896274.8 0 3135131.6 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2981620.2 2806335.7 1825956.4 1756538.6 2550862 0 3276129.4 0 2342493 0 5381057 2459379.7 3343918.1 2610202 4936744.8 0 0 0 2063585 4929881.4 4412467.4 1866892.3 1958441.2 0 2963270.6 3932009.5 1697350.5 1585167.9 0 1988568.8 4344448.5 2657389.2 0 1973845.3 1325687.3 2530757.8 2974436.1 0 3169687.2 3207758.2 1940997.8 1872667.6 6672544.9 2104090.3 0 3823977.2 0 2020494.1 1859950.9 2449754.1 2214113 7653738.9 0 0 1945640.1 2427002.4 2371913.4 0 1568670.1 0 4801267.4 0 2517159 2753352.1 0 2502508.5 2027251.4 2628417.6 0 0 2231857.3 2650760.6 2014140.5 0 3497269.2 0 0 3644638.4 4094462.7 1952178.3 2215288.2 4244748.9 0 4585792.4 2428027.1 2463254.1 2051610 2236403.5 0 1897099 0 2140928.9 2099687 2004751 3258278.2 3748530.4 1596129.4 2069557.4 2231730.9 0 3461542.8 2506708.5 2964579.2 2773627 1770716.4 4197080.4 0 2962104.8 4474845.5 3626966.6 4034269.6 0 0 5019982.6 0 3925320.8 0 2102812.5 1735791.5 1771879.1 1798768.5 1208308.7 1706784.7 2674658.6 2077986.7 1155335.8 0 2727714.1 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13719306.1 8145482 15178405.7 11466165.8 12202418.8 8266340.4 7939670.5 8780581.3 8772981.8 9171671.1 11014853 10992970.8 9811537.1 11851147.6 11528470.6 8728900 14424730.4 8803618.3 15589681.2 12017143 9958843.5 8341705.8 11131834.6 12081568.8 10215354.9 15035779.1 10379504.8 13559508.4 12375117.8 8133681.1 5939962 9378057 5924358.3 9815838.5 11651695.9 16330808.5 9634917 7926427.1 8299794 9947497.3 10267872.4 8416487.8 7100836.9 12573196.9 10449109.3 13934528 14973046.9 19338594.4 17080829.6 13737681.9 13258582.7 9218445.1 8647687.6 8916690.7 6898544.2 7821037.4 13272514.2 14274040 11603550.5 12812341.3 9626691.4 8106346.4 9994469.8 15300418.8 11769199.9 9269988.2 12015743.8 9136821.7 9315801.8 12121651 11960192 14373929.4 13354483.1 10952508.5 7085797.7 12689376.1 10866491.6 18317153.5 11014956.8 10251261.3 8423621.4 6828947.7 15099070.5 10684961.1 6163777 15948693.7 7115514.8 7540917.6 11211945.3 11547623.2 9886156.3 8297793.7 12525457.6 8698671.6 12156096.3 11767066.6 17825504.8 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13294526.1 14971084.8 15607617.8 18697886.5 14785971 14443023.4 9349002.1 13249845.6 11861764.8 8618436.7 10697210.9 9792651.4 7351331.8 11087560.3 10232644.2 11077962.5 4780956.6 13419594.2 11459085.7 13491749.2 10996929.9 10251246.5 10074159.2 10169636.7 11389357.3 15473375.8 17595351.2 11714739.1 14385772.4 11652981.7 11088199.8 9069537.2 9008328.1 9308420.7 13692026.5 13676851.7 10274292 9276674 0 10982857.1 7461435.3 11414464 7050551.1 10489819.1 8966185.3 16045983.8 8232833 12009929.7 9885135.2 10253803.7 4268614.6 881.8799_66.9 - - - - - 881.8799 66.9 4 882.5054_52.5 1966095 0 0 0 0 0 0 2777167.3 1415501.2 0 0 0 0 3211771.2 3265366.9 1709139.6 1680450.8 3574498.8 502275.9 3190656.2 2861932.6 3081884.5 2268963.8 0 2178498.2 0 0 6320982.9 1871250.3 2967600.1 2993839.3 2718599 1563575.7 2733142.9 0 0 0 0 4085943.6 2608651.8 1860434 2154216.8 3139592.3 3922077.3 0 3756531.8 3381622.6 3415404.3 0 6377455.9 0 5818058.6 0 0 2628020.3 2464270.2 2442684.9 2030881.7 1273684.5 2481125.4 2337171.4 5119641.8 2070015.1 2761069.6 2748928.7 0 2887767.8 2464972.1 0 2009221.5 1789916.4 1502432 0 2546066.3 3209455 0 3284850.8 2990581.7 1861369.2 0 2976717.1 1290732.9 2876229.7 2850655.8 3491749.4 0 292966.2 5015538.5 3162944.7 0 1167505 2690607.2 3606102 1204311.5 2477364.9 2594283.4 0 6478935.1 0 7489669.8 7017424.9 0 3503332.8 6066196.1 2816375.4 2691469 2937169.2 2220091.8 0 2030784.8 2369138 2164424.3 2496912.6 2485985.2 1624350.5 0 2696345.6 1675660.2 3292579.6 0 1642727.6 2565057.4 2782636.6 3206400.4 2005085.1 2746712.8 0 2521433 1814744.8 3109116.8 2460681.7 0 2680939.6 2204185.1 0 3077782.6 2071308.9 0 1810288.7 0 2106367.5 2538911.8 0 2654888.1 2499573 2518312.9 0 3535899.3 10045530.4 4161629 3664194.8 2575331.2 2089205 0 8138808.9 0 0 1246595.1 2158060 2291284.7 4325228.5 5718278.7 2614035 0 2493874.5 2984400 2708002.3 0 2560072.7 2395275.9 1880119.3 0 3360499.8 0 0 2550515.6 2289394 2422254.7 2531026.4 3101165.1 2185208 2561722.8 0 1162108.9 0 0 5095107.6 3325183.9 2370357.9 2169212.3 0 1010686.7 2546751.9 2267841.6 1972198.4 2598794 6636885 6874576.9 5107788.5 6170320.1 0 5068842.8 2289375.5 1881532.2 1546426.1 3182729.7 135547.2 0 4585203.1 1740688.3 0 2633000.3 2760795.4 2022693.3 2430135.3 2666392.9 2857014.1 2262912.6 4090810.3 0 2765416.2 2897746.1 0 0 2980320.2 2421885.2 3320115 0 3302543.3 2486232.6 3165154.4 0 4205717.6 2951536.5 0 0 4519260.2 3659066.7 0 2439017.6 2513519.9 2064003.6 2008353.3 3683275.6 5712869.4 0 2825887.5 882.5054_52.5 C16870 Dinophysistoxin 1;DTX 1 M+ACN+Na Unique NA 882.5054 52.5 4 882.5314_52.6 0 7376155.7 0 0 0 1500937.9 0 0 0 2164722.9 0 0 2014428.2 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 2142156.3 0 0 0 0 0 7191566.8 4890031.7 0 13545060.5 3852059.6 0 0 0 0 3193951.6 0 0 2453581 0 4787267.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1700640.4 2557461 0 2942980.3 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 4003300 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3623739.7 0 0 0 0 0 0 1018535.3 0 0 3123982.6 3602313.3 5508223.2 0 0 0 0 0 0 0 0 0 0 0 0 0 2248182.3 2772440 0 0 0 0 4425447 0 6145236.9 0 7369158.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3583854.9 2452473.6 0 0 0 0 3497390.1 0 0 0 0 0 0 0 7961126.5 0 0 0 0 0 0 0 0 0 2642141.6 0 0 0 3743256.3 0 0 0 0 3733278.8 0 0 0 0 0 0 0 0 0 4777066 0 4427332.9 0 4032721.1 0 4548865 0 0 0 0 0 0 0 0 0 0 0 3312795.8 0 882.5314_52.6 C14063 Leucomycin A13 M+2ACN+H Unique NA 882.5314 52.6 4 883.4962_53.5 0 1539504.3 1371221.6 2927869.8 0 0 0 0 0 0 0 0 611403 2122659.5 0 4519707.3 1845673.6 0 2033873.9 0 0 4204523 0 0 0 0 1410397.4 1455893.4 0 0 915970.7 0 0 2781564.7 0 0 0 0 1855647.8 0 2588190 1668266.1 0 0 0 0 1492452.9 0 1600641.2 1939332 1712816.8 0 0 0 0 1184130.4 1504448.7 1780177.7 0 1056244 0 0 0 0 0 0 0 1748284.4 0 0 0 0 1604254.6 1405660 0 0 0 0 4891203.3 0 0 0 3012155 0 0 1624958.2 1560333.2 1039495.4 2295543.9 1923088.7 1417418.7 0 0 1754325.1 0 1158110.3 1628077.7 0 1729822.3 0 1781944.8 1436012.9 1013271.9 1976245.2 0 1984059.5 0 3670429.7 1136856.3 0 1292798.4 1629787.7 0 1682348.1 2808835.6 1458564.5 0 1940136.6 664929.5 2336261.6 0 0 1491786.2 5112143.7 1512530.4 2421705.5 0 1312576.2 0 1816588.8 0 2417249.5 1774037.7 0 0 0 1315328.4 0 1121267.1 0 790146.6 2349055 0 0 890978.9 0 0 0 0 1155351.1 890950.4 1067473.3 0 2746797.2 0 0 1242665.1 789372.1 0 2173921.8 0 1672274.5 0 1685616.6 0 0 690677.5 3041082.1 2188773 1460515.9 2007411.3 1342663.6 1650380.1 1991815.3 2358176.8 1689194.8 5836561.1 0 3041612.5 1723683.1 0 1283527.5 0 2777974.9 0 0 0 1983539.9 0 1264085.5 2208536.6 0 0 1866256.6 0 1286339.1 2505059.4 2350368.4 0 0 4521004.2 1685732.2 0 0 4341874.1 0 0 736391.8 1689530 0 1353350 1330636.9 1208777.6 763764.5 3211532 1544148.7 0 1557985.4 0 2175888.4 1633320.3 0 0 2292663.2 1141408.2 0 2115251.7 0 596355.8 0 0 1015912.6 0 1376312.8 0 1754629.6 0 0 2128880.4 1541760 2747116.3 0 834600.2 2179851.6 1913349.8 2116369.9 1770514.1 883.4962_53.5 - - - - - 883.4962 53.5 4 884.4965_52.8 0 2945742.7 2146697.7 4193493.2 5370190.5 2303931.5 2058507.5 0 1390193.7 0 0 0 0 0 1556942.5 2144247.6 0 0 2254343.2 0 2330321.8 2575456.5 2139309.7 2780718.8 3287366.3 978611.1 5281726.5 4087460.9 3202569.9 2646970.5 3313244.6 0 0 101352.1 0 0 3058783.4 998477.6 2661548.7 0 0 2439744.7 2919192.5 2438033.6 0 1827145.9 2895409 2996844.8 3095968.6 4141693.2 0 6435779 5100813.2 4530714.7 2214478 3270877.8 1864756.3 3124947.3 2817308.4 2006558.6 1784049.7 1876574.8 2227402.8 2581916.6 2126741 2194970.4 1676408.8 1886834.8 2224688.4 0 2107657.4 2746495.9 3004163.2 2806047.9 5080887.2 0 2246025.5 0 2601721.9 1377884.8 2603389 1709206.2 2208330.2 1533298.7 1859546.3 2730569.2 2854413.8 2522428.1 1268655.5 1909479.6 2735558.9 3028551 4017377.9 2577813.8 3945569.9 1263881.7 2824156.5 1233447.3 5428209.6 0 0 2983100.8 5113906.2 2860393.5 2045612.7 1653816.4 2812106.6 2498948.2 3487116.1 1923953 1979660.3 2085321.2 1997506.5 2773362.4 1722813.3 2045488.5 2831707.8 2458872.6 2235599.7 2677229.7 2146066.6 2243871.3 2462140.5 3085272.3 3683174.7 0 0 2361742.4 1418379.2 2155616.7 2746896.1 1698983.5 2426123.3 2564407 3089823.3 2973770.2 1543455.3 0 2785542.2 2545606.8 1908573.5 2363177.8 1964375.7 2666097.5 2268264.6 1995523 4819434.2 5047392.2 8522130.2 0 0 2015443 2661564.5 1699182.6 2543854.8 1993303.6 2532147.8 2718693.1 3086187.9 1475302.7 4097849.3 2101624.3 3227015.4 2593387.2 1853717.6 2616458.5 2724472.2 2478617.6 2531013.4 2643291.6 2382161 1645056.8 2590395 7929169.5 3782934.8 2731295.4 2598034.9 2559386.1 2267741.6 3353915.1 2905206.4 2720976.3 1419926.1 1446635.5 2416232.7 2013310.4 2753955.1 3005342.4 2291414.6 2151221.7 1968488 2168881.5 2714793 2621487.8 2463477.7 2774392.9 6524011.6 6059584.1 4671965.4 7424721.5 4436876.8 6692777 3028757.8 2068028.5 2192800.2 2450715.8 2474276.5 2450505.9 2132867.9 1971934.8 2959095.5 2607757.4 2187243.6 1726049.3 2069500.3 1316200.3 2010199.5 1365025 3042615.6 2643289.2 2985445.6 2481403.3 3650264.8 0 2312433.6 2422959 4300178.5 3148028.2 1571082.3 2383392.4 1943831.1 1419261.6 2764046.6 2775808.9 0 2155856 2316990.9 2399564.5 2904751.9 2789255 2352102.3 1792215.3 4657934.5 0 3413539.7 0 3125704 884.4965_52.8 C10824 Solasonine M+H Unique NA 884.4965 52.8 3 885.491_53.6 0 0 0 0 0 0 0 0 0 0 0 0 0 6048349.6 0 0 0 0 0 1548627.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1392649.7 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 30036.4 0 1037019.5 0 3364546.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1412874.6 0 0 0 0 0 0 8283291.3 0 0 1163641.8 0 0 0 0 0 0 5890298.1 1718564.4 0 0 0 0 0 0 1262795.8 0 0 0 0 0 0 0 0 0 0 0 0 6127410.2 0 0 0 0 0 0 0 0 0 8374887 0 0 1003391.1 1680472.1 0 0 0 0 0 1074695.1 1771870.7 0 0 3935649.5 570239 0 0 0 0 0 0 0 0 0 0 0 0 1453380.7 8833133.2 1690796.5 593736.5 0 0 0 5909861.7 0 4981562.5 0 0 0 1538518.2 0 5677789.4 0 0 0 0 1038914.8 0 0 0 0 7814891.9 0 1359388.8 0 1745634.1 1357360.8 1967588.3 0 788382.6 0 0 0 2914922.2 0 2245131.8 3214890.8 0 0 0 0 0 1780338.5 1678802 0 0 0 0 5160322.7 0 3231551.4 0 1502871.1 0 0 1176297.6 1855060.7 2066808.8 0 0 0 11394349.3 0 0 0 0 0 1617301.3 0 1656653.9 0 0 0 1596244.3 0 0 0 9097049.7 1704538.2 0 0 0 1574373.2 1295357.5 0 885.491_53.6 C08894;C08901 Deltonin;Gracillin M+H;M+H Multiple InChIKey=OLAMGHNQGZIWHZ-UHFFFAOYNA-N;NA 885.491 53.6 3;3 885.5457_44.3 7291449.6 2808755.2 2799094.6 2573109.1 2401389.5 5555240.4 5631849.5 1658197.9 1528905.2 1875085.3 2672393.4 1148594.7 1420936.7 0 4406562.9 1599519.5 2108113.5 1628105.5 3755895 0 6991894.1 2028876.9 1716125.4 9847846.9 1748030.4 2739234.9 2545817.6 0 1947913.2 4173697.9 5744921.1 0 5644248.7 2633117.1 0 7952573.4 2639318.2 1401721 0 0 1548740.8 0 1684981.4 6944366.2 1911658.9 1662830.6 4462512.3 6062841.8 2166686.2 2386494.4 2145179.4 0 2120711.7 2598608.6 1803181.5 1629907.2 0 0 3036819.1 0 0 3302507.7 0 1675338.7 0 1633285.7 0 2702419.7 2984434.3 3491943.8 2276208.2 1537102.7 1780126.1 2880718.2 2281129.6 1954843.1 4702077.2 2033451.7 1666928.4 0 4042205.4 1668685.6 1831346.4 7071795.4 1705567.1 0 6725195.6 3028972.7 0 3819255.4 0 11464773.1 0 4126192.6 6572896.2 0 2387559.3 0 1987289.7 0 0 4802178.7 1303746.7 1353091.8 0 0 1735822.3 0 0 0 0 0 1413322.4 3205842.1 2888870.4 1549466.4 7340722.4 7749938.6 1216785.6 1300579.6 0 3340535.2 0 0 0 3659494.3 0 0 4000565.2 0 0 5050111.6 0 0 0 0 2733677.7 0 1455383.4 2502209.3 0 0 0 1717000.7 0 0 0 0 0 0 0 3921320.6 0 6999170.9 0 0 0 0 0 0 0 0 6264954.1 0 0 0 4128288.2 5837960.6 1163519.4 0 624533.9 0 0 0 2779514.8 1278873 5986690.8 4217941.9 0 0 0 0 3555697.8 0 0 0 0 0 0 0 0 0 0 6013416.3 0 0 0 0 0 0 0 1899654.6 0 0 0 0 0 1945227.5 3189799.4 4738968.4 2419462.2 2303775 0 2174149.6 0 1444324.4 0 1844974 0 0 0 0 0 0 0 0 3780053.2 0 4005996.1 0 0 0 0 4373171.7 0 1909779.7 0 0 11357209.2 3162627.6 0 0 1068434.3 0 2097636.2 0 2270694.7 885.5457_44.3 - - - - - 885.5457 44.3 4 885.6685_36 0 1801024.6 0 0 4349563 0 1468506.4 939990.2 1911850.8 0 0 3165165.6 1546359.3 8843296.5 3354623.8 1271041.5 0 1892402.1 2815681.9 1596956.5 3125331.4 0 0 1589409.4 1420958 1652949 0 3266208.3 0 8995303.3 1123864.5 0 2167141.2 0 0 1703716.5 1329959.5 0 0 0 2210350.5 0 2234125.6 0 5482881.3 0 1435951 0 1665103.8 3587118.7 2505478.1 1525543.5 2154091.2 0 0 0 2310751.3 3293745.4 0 1685613.4 0 0 0 0 6266586.8 1941948.7 0 3213930.8 0 0 0 0 764810.8 1871393.7 2093012.8 2378965.6 0 0 0 1315485.4 0 0 2833039 0 0 4142047.5 0 1577299.7 681842 0 0 0 2089511.2 0 0 0 4616789.4 1255782.3 0 4986881.1 2748246.8 1328362.9 1620085.9 0 0 4487719.4 0 2861145.8 4098803.7 2297097.6 0 3712863.7 0 2042483.1 0 6584888.5 0 2355615.5 4856694.4 0 2283137.9 0 0 0 0 854357.6 1237889.4 2324620.3 0 2174574.1 0 1869708.5 1081937.2 0 2231028.6 1771425.6 0 0 3928555.7 6134052 2274501.8 2440397.3 953446.7 1165876.9 1549098.7 0 0 7313282.6 3108807.5 0 0 0 0 12513227.2 1893220.6 2606899.8 0 2275623.8 1673093.1 1544821.8 4984134.9 2175268.7 3076642.9 2103823.7 2262260.7 2921304 1374804.7 3877493.6 0 5065440.5 2581533.6 0 3081347.2 3197501.8 0 0 0 2422053.6 0 2959513.3 0 2078973.3 1528574.3 0 0 0 3037452.3 0 2189213.9 1863452 1784888.4 1848292.8 0 1579507.2 0 1856198.9 0 0 2521113.7 1489675 1877585.7 1315686.6 2879333 0 5525179.6 2667051.6 0 0 2438370.8 2061882.8 2025382.6 721419.1 0 1150145.6 1527486.4 0 0 0 0 3220005.6 3994997.6 3388359.5 3615558.4 0 827493.3 0 0 1633516.5 2216389.9 2512131.4 0 0 0 1030870.4 0 0 3089875 0 0 0 4438473.5 0 9836762.3 1207043.2 0 3307806.8 0 885.6685_36 C10830;C11378;C17881 Peimine;Verticine;Ubiquinone-10;Ubidecarenone;Coenzyme Q10;Zhebeinine 2M+Na;M+Na;2M+Na Multiple NA;InChIKey=ACTIUHUUMQJHFO-UPTCCGCDSA-N;NA 885.6685 36 4;4;4 886.4545_54.3 1675240.7 4630105.4 1973836 0 0 1880959.8 2162580.4 2253036.2 827173.7 6861082.6 0 0 4476660.7 2948921.1 0 2976403.7 3518762.8 0 1951202.6 0 2570630 2862342.2 2389133.8 2518040.9 3362918.2 0 2990387.7 0 0 0 5548045.5 2007794.8 3482771.3 5646107.6 2601840.3 1710820.7 2329284.1 0 2165789.9 3009849.4 2830041.9 0 0 0 2209312.7 2667996.5 0 0 0 3201879.8 398691.6 3939139.9 3451404.3 0 0 2990284.9 2442275.4 0 2091540.3 2716068.2 0 2600881.4 0 0 0 0 2364183.1 2603855 9403425 2839682.1 1560837.9 2080795.6 0 2139376 3538032.2 0 2370369.6 4797925.4 0 3637283.5 2880222.6 0 2057931 2064850.7 2723632 0 2542316.1 1595232.2 2474494.5 2200510.4 2764993.5 1924002.7 0 2487475.7 3476969.3 2552604.3 0 0 0 4031097.7 0 0 0 2330117.2 1806976.4 4619107.3 2585989.6 0 2457592.5 0 2456259.5 0 0 3011532.7 0 2599897.8 2822904.9 2392542.4 0 2337378 2101938.6 10195769.1 2741510.7 0 2627423.8 2480440.9 0 3033327.6 2852553.8 0 2747974.7 0 3341635.5 2725547.7 0 2495706.9 2569162.8 0 0 0 2441004 2697032.1 2785053.4 1997774.8 3103389.5 3376269.8 0 0 0 0 3281112.3 2833055.3 2920422.8 1534121.8 4242952.4 2592782.5 2848277.2 0 3222509.2 3007951.4 2642432.7 0 0 4120946.7 0 4805430.9 2673631.9 0 3156904.1 3361187.5 2737584.4 2259937.1 0 0 1043795.9 2898515.9 1528386.2 1954786.6 455968.2 0 0 4227274.7 0 0 0 0 0 2989285.4 0 365794 0 3493334.9 0 0 3639038.5 0 0 2327488.2 0 0 0 0 0 0 0 0 0 0 0 2077940.2 0 0 0 0 0 0 6544880 2098507.6 0 0 0 2806729 0 0 0 0 0 2692109.2 1020831.4 0 0 0 2101571.1 2180413.6 0 2181592.6 2442720.1 3507425.2 2976156.3 3413645.7 1560726.9 0 0 3853830.6 0 0 2899416.5 886.4545_54.3 C08186;C15256 Fludrocortisone acetate;6alpha-Fluoro-17-hydroxycorticosterone 21-acetate;6alpha-Fluoro-11beta1721-trihydroxypregn-4-ene-320-dione 21-acetate 2M+ACN+H;2M+ACN+H Multiple NA;NA 886.4545 54.3 4;4 886.4927_52.5 0 0 4251442.7 0 8373102.1 0 0 0 0 0 0 7018728.7 0 0 0 3488355.9 0 0 0 0 0 0 0 0 0 4391221.1 0 3070848.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7270910.5 8627591.7 0 0 2466362.6 0 0 0 0 3434610.1 2914057.7 0 0 0 0 0 0 8248246.5 5469570.3 0 0 0 0 0 2187473.8 0 8175745.1 0 0 4661063 0 1848584.5 0 0 0 0 0 0 0 2649959.1 0 0 0 0 7267898.8 0 3545551.7 0 0 0 0 0 0 0 3572118.4 8536474.3 0 0 0 2825591.5 0 0 0 0 2210338.4 3694032.5 2084482 0 0 0 0 0 0 0 0 10137210.2 4537739.9 0 0 0 0 0 0 2735226.5 4636236.8 0 0 0 3267753.7 0 0 0 3783745.6 3383734 2469632.4 0 0 0 0 0 6377950.8 5008651.7 2801316.3 3571344.8 0 0 8936726.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3375849.5 3163874.3 1059097 0 0 0 0 3055255.9 0 0 6059331.3 0 0 2924849.8 0 0 2534509.5 0 0 0 0 6894425.9 0 3094038.9 5952858 7959566.4 0 6263383.7 4106645 3348104.3 2482760.2 0 7084232.1 3712848 3626659.2 3448962.5 3501032.2 0 3970147.2 3978313.9 0 0 3427481.5 0 2304704.5 0 3375847 0 0 0 5939695.5 2967528.2 7875208.3 0 0 0 874393.2 5199575.4 0 4276762.8 0 0 0 0 0 0 0 5947315.2 0 0 3632079 6618522.2 0 5426509.4 0 886.4927_52.5 C07874;C08776 14-Bis(2-ethylhexyl) sulfosuccinate;Docusate hydrogen;Picrasin C;Nigakilactone J;Quassin 2M+ACN+H;2M+ACN+H Multiple InChIKey=HNSDLXPSAYFUHK-UHFFFAOYNA-N;NA 886.4927 52.5 4;4 886.5486_42.4 0 0 0 0 0 1675024.1 0 4283979.3 0 0 11909158.9 0 0 0 0 0 0 0 2265982.5 0 0 3937319.7 1811351.7 7058877 0 0 0 0 0 10235397.2 0 0 12669223.1 3246570 0 8229483.7 5070665.9 2071579.2 0 0 0 0 0 0 0 0 0 0 0 3303504.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1830611 0 5044666.7 0 0 4962513.5 0 0 0 0 0 0 2902675.1 0 0 2725134.1 0 0 0 4103981.8 0 0 0 4712700.6 0 0 1910951.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5054973.6 3644851.8 2643942 0 6172930.2 0 0 0 0 0 0 0 0 4692041.7 0 0 0 0 0 0 0 0 1430730.3 0 0 0 0 0 2640226.9 0 0 0 0 0 0 0 0 0 7411177.8 0 2948098 0 0 0 0 0 0 4630850.1 0 4520941.1 0 930005 0 3385040.7 0 0 1997195.3 0 0 0 7161349.3 12479667.2 5810566.9 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 5034734.3 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 8089954.4 0 3984007.9 0 0 0 0 0 0 886.5486_42.4 - - - - - 886.5486 42.4 4 886.6683_35.8 6747898.7 0 1273431.9 603684.2 4500317.9 0 0 3650919.7 0 0 0 2567265.1 2727806.6 2786704 2248586.9 2235155.6 4811533.2 2721905.1 0 2001252.4 2168518.2 20369820.6 0 1531915.4 0 1329576.4 0 0 0 319056.9 0 0 0 2059842.3 2505017.6 0 1204521.4 4246140.6 2127906.2 0 1774301.6 1124651.3 0 2628458.6 6313134.2 4842325.7 4198802.1 1322587.2 2730984.7 5879273.2 4555264.9 0 4189549.2 1598612.4 1905125.9 8502311.9 2416903.4 3549376.8 0 1860518.9 1754582.9 0 0 1303851.9 2360128.9 4447636.8 0 3049790.7 2995275.3 3170186.9 838569.5 2460334.9 1981436.9 2603843 9356495 5467718.3 0 1686616.3 0 2926689.1 2175580.9 2977615.8 3011606.7 1950271.7 6673856.6 1329410 2004207.3 1625340.4 0 0 0 875432.7 2031211.9 1386677.8 0 20435701.1 4580698.9 1306462.3 892870.7 1724820.9 2768221 0 1329961.1 0 1787596.7 3966747.9 0 1591323.2 0 2165447.2 0 1081239.2 0 3253332.3 0 2099520.9 1769215.1 4582048.8 21260632.9 0 3864313.3 2680164.6 0 1227390.6 3595818.7 3179061 4120400.9 973098.5 0 2078138.2 1272330.3 1359364.5 0 9642461.2 1683219.2 0 0 0 2358023.5 3012280.7 3266962.5 2346084.3 0 2831572.9 2949090.6 0 0 4662423.1 6951113.3 6216030.5 0 1286845.8 0 0 984607.7 1509071.5 2770463.8 1459933.8 1168340.8 2165729.1 13526820.2 1198709.1 2611593.9 1726587.9 339872.3 1082643.3 6010594.4 815055.5 0 0 1455917.2 3831337.9 1736692.5 734756.5 7572969.6 14062252.8 7497460.9 1848332.6 1294147.8 1457606 0 2319886.1 0 1935311.6 9730528.5 1376966.3 5954707.1 0 1759843.2 1788888.9 713498.4 1492837.9 4002032.3 10653740.4 0 0 3019539.4 7224391.2 0 9293595.1 2007052.1 0 2538629.8 0 18211650.9 1975032 5908495.4 0 15382774.3 2204741.7 1954340.8 1899250.8 0 0 0 1535501.9 2586337.1 0 1938837.8 0 0 2353504.6 0 1832061.4 1923560.2 0 0 5059059 3620677.2 2301480.8 4965588.4 1865594 1768962.4 2841565.5 0 3157660.7 1849059.6 0 0 2583162.5 5508671 0 1795103.5 0 2325619.1 1916532.8 0 886.6683_35.8 C01244 35-Diiodo-4-hydroxyphenylpyruvate;3-(35-Diiodo-4-hydroxyphenyl)pyruvate 2M+Na Unique InChIKey=TZPLBTUUWSVGCY-UHFFFAOYSA-N 886.6683 35.8 4 887.5626_43 5062099.8 3703820.2 4739650.2 4676504.2 5336666.9 3163247.1 4474540.6 6202372.4 2491799.7 4370127.1 0 3729189.9 5397733.2 2535646.2 4447785.5 5972565.8 6281989.4 4943996.8 0 3957023.5 5418504.8 2956112.8 4292369.7 5108857.7 3165237.6 4703804.3 4415389.6 5813656.4 2693153.8 0 5982706.5 3812930.8 12832177.5 5077105.8 5439844.3 7317628.1 6969681.7 2883183.7 2958222.8 4003257.4 4023831.5 3963256.5 4242686 4546802.3 5982796.3 3413865.5 6467503.5 2851598.3 4025744.8 4483153.7 4558651.8 3632340.6 4155491.4 3775309.5 2866480.1 3475036.1 3237854.6 3857034 3283303 4955613.6 2596893.1 0 3216057.1 2811996.7 2460812.8 6499422.1 2948218.7 7959906.3 4077983.1 5455698.9 3234307.5 5048245 6482552.9 5046494.3 3880891.6 3465690.9 6607988.4 7428538.4 6685346 4423069 7638101.8 3377092.3 2490952 5691968.3 3698824.3 3901121 5381004.1 4716898.6 4356216.6 6272350.1 3360977.7 8103665.6 2366687.1 5223176.7 4625685.9 7279480.5 3535932.9 3839665.5 4737950.8 3365731.8 3515797.3 3684913.2 3571609.6 4086936.1 4615596.3 5253279.9 4709458.7 3318505.4 5856638.3 3598554.4 3976546.5 3438142.5 3797888.2 5776126.8 7548338 3418932.8 7669462.9 8186569.5 2725414.7 6193368.9 6336078.6 1527612.5 5153326.1 4528828.4 4482377.2 5061173.8 0 6375797.4 7013090.1 5401680.2 3373689 3843777.3 3675563.1 0 2259456.8 3218353 6220711 0 5479504.4 6843044.1 3425660.8 4769242.3 7727208.1 4645451.6 2374809 3586203.9 2972511.6 3175122.3 2980527.2 2840751.8 3803150.3 5089994.8 2318118.7 8952884.2 2045159.9 8644626.7 7058238.9 5907893.9 3891521.1 4111181.4 3967929.2 3350654.1 5007957.1 3985917.4 0 1529222.1 5024141.5 4648402.3 7281779.2 4450147 5599794.8 0 3108043.8 3625587.7 5065502.3 4100228 8310149.5 4308749.6 4319602.6 3939139.6 2673064.7 3800480 4360946.7 6707807.3 4700539.8 3487778.8 3494643.9 6618855.9 4754248.2 3295731.9 5555159.1 3849955.8 2610551.9 3608723.1 3629943 4114846.5 2088651.6 2864682.4 3779610.7 3538026.4 4510253.7 4046641 5082307.4 2843206.3 2319097.7 3571817.8 4005640.6 5400431.9 4354230.3 5492955.9 4160532.2 4539835.8 0 4263076.6 2911633.2 4685823.2 5741691.5 3585895.1 4677079.2 3234537.1 7718697.2 3951963.9 3617262.2 3491994.2 3318957 3261957.3 11740443.5 3606542.4 5268181.8 3398442.2 2978258.4 3244358.5 4213028.6 6059532.5 0 6910727.3 7765480.1 3671342.7 0 6463037.4 3887389.2 3366540.5 5154317.1 4483254.4 3919854.1 0 4695921.6 887.5626_43 - - - - - 887.5626 43 4 888.4497_55 2662940.7 3166920.2 3134950.8 3216150.2 2453250.1 2813080.2 2418456.5 2112581.2 2301703.7 2733909.3 2914736.3 2791090.9 2633117.2 2672203 2353247 2755418.2 2571717.9 2451661.9 2818412.4 2385152.4 2297679.9 2853928.5 2700306.2 3478953.1 2871701.6 3962506.7 2407032.7 1945024.1 3161037.6 3119591.4 2532924.9 1936629.1 2814312.2 2700108.8 2282731.5 2775897.6 2483710.7 2700280.2 2157977.7 2804199.1 3741625.1 2841452.5 2814484.9 2661792 2231052.7 3732341.8 2785454.5 2141632.2 3020829.3 2560310.1 4442540.9 0 2966983.5 2115714.4 3032792.4 2357730.6 2168631 2450754.6 3031495.9 3793034.7 3107320 0 2587959.5 3034218.6 3176528.8 3838470.2 3080342.7 2903471.4 3479665.7 2699236.6 2747492.6 2410451.7 2562783.2 2750287.8 2712270.9 2948568.4 2788877 2414453.7 3207338.6 2754944.1 3104236.3 3242470.5 3634127.2 2385822.3 2614788.5 2336677.5 2505151.2 2126794.6 2111421 2676887.5 3209631.2 1931380.7 2497131.8 2938116.7 2421270.1 2777371 2892186.7 1983826.6 2253609.3 3014997.5 3180492.5 3210910.3 3694028.2 3268238.2 2339187.6 1908377.5 3173710.5 2609766.4 2266287.5 2209500.6 3038825.1 2206974.1 2754772 2267353.8 1968127.7 2511505.1 2644262.1 2470680.2 2332584.1 2986201.6 2698170.2 2623950 2084436.1 3361977.5 2637891.7 2584042.5 3822319.9 2909010.9 2976329.1 2654172.1 2439753.1 2627043.2 3166633 2581657 2131204.9 2577209.7 2615534.4 0 2309589.7 2221977.6 2425761.3 2608248.8 2332209.5 2484869.2 2842619 3453053.5 3485133.2 3087629.8 4237097.5 2916393.8 0 2679679.2 2180446.1 2366986.1 3465319.2 2532520.7 2586608.3 2697741.5 5317489.7 2606737.7 2257502.3 2454510.1 2577364.3 2381004.6 3018786 2965857.1 2999162.6 3163514.1 2956112.1 2297254.9 2543391 2386565.4 3181249.1 3072578.6 2589921.9 0 2668750 2337403.6 2384071.9 2808500.5 3195243 2942875.2 2294165.6 2879536.6 2493313.9 2382161 2911942.7 2527479.6 2419736.9 2749186.2 2646310.6 2466452.7 1767469 2731741.5 2554201.1 2422174.9 3157928.6 0 2986519.5 4154530.9 2744555.2 2104197 2590652.4 2828647.9 3002219.2 2633099.7 2736624.2 3081321.2 2161515.8 2393704.5 3114335.1 3149669.6 2706081.5 3522866.5 2554501.9 2642824.6 2675037.7 2744520.8 2235611.2 2723919 2681459.1 3069249.3 2982200 1877314.3 2529261.3 2466181.2 4372258.4 2734424.9 2207266.2 2633027 2515952.3 2391298.3 2179417.6 1885193.7 0 2599558.5 2219787 2341482.5 2310631.3 2785479.3 3233156.8 2420494.5 2850015.6 3367275.5 2763599.6 3245215.2 2987101 888.4497_55 - - - - - 888.4497 55 4 888.5675_43.1 1980900 1762739.9 1885306.1 2288240.6 2435226.7 2063777.6 1983637.5 1509494.9 0 3207970 11192822.5 1413744.7 2192180.7 948154 1706108 2804699.3 2159719.2 1652503.9 0 2570500.3 2400202.6 2505966.9 1596250.4 3078888.1 1553354.6 2038422.5 1905876.3 0 1486174.3 0 1890163 2333789.2 7468931.7 1881834.1 0 7996703.1 5757268.7 1726792 1651897.9 3522296.3 1946823.2 2130717.2 1814901.3 2455529.5 2149253.4 2000970.9 2406987.3 2968622.1 1281865.5 2073612.5 1821170.8 1471213 1254731.3 1381823.7 2201328.6 956657.2 1221847.4 1200481.4 2832476.6 1272663.8 0 9809975.9 0 2709404.5 0 3442611 1640917.2 3066616.6 1766010.7 3502895.2 0 1645381.5 1882378.8 2594043.2 1647543.1 3769073.9 2793942.1 1381136 2661834.2 1041037.8 479570.2 1390935.1 0 2780849.1 1987798.1 1247803.2 2288302.4 2720175.7 1492059.4 3124456 3201384.3 2647326.8 1493391.8 3068480.9 1952067 7003180.8 4480181.9 2584603.1 1863777.6 1701118.8 1982393.2 1111557.9 1285937 1878287.8 5214617.5 3724991.8 1168547.2 3224225.1 1888492.4 2242808.6 2391805.5 2407117.2 0 2392395.9 7490980.2 3060013.6 0 7064825.8 671421.9 2707056.9 3620550.9 0 632684.4 2390548.2 1791115.1 2239870.5 0 2733067.6 2674662.1 1882160.3 890809.4 1620997.1 3299461.2 0 1001462.2 0 1304306.8 0 3785625.5 3045587.8 219213.4 5345964.1 560040.3 2705712.1 0 2142293.4 2411367.8 1454317.1 0 0 890769.1 4908541.3 0 0 0 1318764.8 5774826.9 3115425.4 1075191 1166361.7 6313757.5 2592538.8 7142235.8 1345766.6 0 0 2305913.7 1628504.9 0 2146932.9 3920621.1 3651198.3 0 1311887.2 1701750 0 7116307.4 1307112.7 1144346.1 465236.4 0 3256519.1 1804465.9 1178678.2 1482115.4 2653801.4 0 0 2265412.8 1527874.6 1793847.5 1783424.9 0 0 0 2038599.5 0 0 0 0 1780708.9 2037351.4 1801617.6 2463492.4 0 1234563 1961108.5 2379280.2 1186203.1 5064472.1 2099360 1696818.4 0 1456105.8 1382768.6 1439097.2 1754011.4 1311719.8 2205656.2 2987910.3 2494265.9 2130867 1040391.7 0 1763486.7 0 8926508.6 0 2823847.4 0 1739871.8 3124797.6 2690530.6 3108467.6 0 1631550.2 1320570.3 0 10034480.4 2124676.8 1303593.9 1501927.3 3326019.9 2129841 2539245.3 0 2091692.2 888.5675_43.1 - - - - - 888.5675 43.1 4 889.41_55.4 2604137 2070140.3 2289375.9 3985291.4 1590969.8 2397897.4 2237315.7 2268031.9 2189516.3 1896640.7 2440658.7 2164731 2200090.7 1882774 2420746.9 2096747 2189909.1 1887454 2200170 2212680 2427295.2 2003969.8 2059706.7 2420802.4 2138013.2 1971476.4 1778148.9 1956136.1 1792581.7 2545062.2 2274371.5 2654611.8 2188560.6 1884289.2 3061770.1 2455707.5 2081019.4 1952458.9 2554678.4 1746131.6 2504303.4 2436781.9 1776622.8 1967538.2 1231018.1 2788579.8 2129605.1 1718377.1 5448600.4 2117476.5 0 2597049.4 1873476.1 2619903.9 2384941 2271607.3 2108100.2 1841546.7 2470100.7 5749826 2452926.3 2315305.4 2374697.3 2264119.4 1902795.3 3353721.5 2133034.1 2048315.7 2505232 2607939 1988859.8 1618353.5 2195275.5 2312952.4 1772592.8 2142554.3 2318983.4 2979410.2 2023296.8 2369996.8 2446705.3 2304218.8 3189850.3 1919360.2 2137676.1 1930782.5 1826198.7 2301782.9 1992351.4 1893320.4 2694351.2 1905868.1 2293467.1 2454218.7 2325714.8 1881037.2 2041683.1 2240990.8 1405491.4 1765795.9 0 2161463 1824654.1 2419217 2113784.8 2260435.3 2260075.5 2287808.8 2399493.4 2475904.1 2168882.1 2271966.6 2369820.2 1964298.7 2477556.3 2047825.7 2358489.8 2088639.7 2003414.8 2177049.2 2091091.7 2263952.3 2079559.2 1774252.2 2333396.4 1840429.2 3805250.7 2028791.3 2104038.1 2731046.8 1974671.8 2156312.9 2816344 1974946.8 1994090.8 2030889.2 2167652.2 0 1947795.6 2231082.6 2076621.1 2056696.3 5977289.8 1978151.4 2494356.4 2536827.3 2687547.4 1842371.9 2370367.3 0 2377665.7 1387789.3 1347501.6 2527005.7 3925749.6 2487586.8 2399032.2 1843004.8 1357387.4 2695519.8 2120839.9 2019432.1 3050110.9 2219010.9 2104628.3 3357394.9 1919274.1 2153031.8 1896056 2622230.5 2328248 2790365.3 2748166.3 2659856.3 1375972.5 1840644.9 2571198.6 2156294.2 2331856.5 2368181.8 1764896.3 2240334 1936966.5 2043632.8 2223034.9 1948019.4 1463428.5 2503620.7 2467209.7 1607529.3 1395044.8 2810371.2 1943643.1 1443086.9 1907578.5 2337403 3158440.8 3885322 2333365.4 2340743.4 1141501.1 2050132 2954030.4 2925299.2 2739895.7 2740639.9 2065403.8 2975620.3 2558192.1 2818250.1 2013395.2 2264137.3 1555274.1 2716381.7 2648602.8 2580879.1 1556470.6 2091488.8 1552764.2 2246062.8 2802201 3110754.3 865030.5 0 2651787.7 2544589.2 1901588.2 2480244.9 2127222.7 2381949.5 2442767.4 2025983.6 2641814.4 2439287.2 0 1743696.4 2322961.4 3118302.9 2116945 2057456 3067300.3 2136140.8 1949291.6 988397.2 1414580.3 1355080.7 2397160.6 889.41_55.4 C07908;C11195 Mycophenolate mofetil;RS 61443;Mitoxantrone 2M+Na;2M+H Multiple InChIKey=RTGDFNSFWBGLEC-SYZQJQIISA-N;InChIKey=KKZJGLLVHKMTCM-UHFFFAOYSA-N 889.41 55.4 4;4 890.4459_55.3 1747991.9 3213609.5 2192692.1 0 2442666.5 2452946.4 2934222.1 2474252.9 2466280 1706539.1 2446345 3473478.1 2129789.9 1933133.3 2381808 2508192 2649008.2 2042989.9 2498187.7 2859656.2 1846981.9 2848391.7 990607.6 3041673.9 2265011.4 1889262.7 2355554 2504728.5 1340929 1911703.6 2962615.8 3036853.7 2476054.4 2579999.7 2480001.6 2961330.1 2835321 2961704.2 2470943.5 1904297.8 2584125.2 3103758 1820430.9 2456573.7 2144100.9 1415222.7 1675178.7 1942883.9 0 1023322.3 0 2634496.3 0 0 1601635.8 3380756.4 2210139.5 2656723 2598344.7 2655394.5 1687552.7 0 2218876.2 1692542.9 1785959.4 3257678.3 1815888 2242815.4 2679989.8 2791869 2735849.4 2354220.7 2170998 2574782.9 0 0 3230009.5 1802980.4 2292567.4 1859174.5 2328230.4 427872.9 3237549.6 2665226.1 1888603.1 2585607.8 2532729 2440370.2 2430158.5 2094018 3038289.9 2616003.8 2180470.8 2832097.6 2030522.1 1863648.1 1954721.7 2180312.9 1559742.6 2457785.5 2436564.3 0 2436029.1 2625099.4 1841830.9 2684765.4 2401796.4 1189616.5 2002488.8 2518461.6 2613719.7 2667147.9 2686765.6 4281962.7 2491902.9 1879673.4 2918200.3 2006996.7 2151408.2 2468162.4 2520350 0 2530779.5 2172006.8 1823496.6 2771629 2142747.4 1719818.9 2185345.1 2575831.2 1873839.8 1498523.2 2097974.3 2284759.1 2413160 2660458.1 2484417 0 2175678 1900546.7 2386176.4 2102753.5 2152211.5 2449906.5 2578041.3 2316056.1 1767735.3 0 4361757.4 0 0 2515906.1 2060569 2342719.1 3754072.1 1254652.7 1898106.1 2238970.7 2002105.1 2273410 2582276.4 2109726.8 2524040.8 2116461.6 2528814.8 2332407.8 2886264.2 2585011.5 2702724.2 2036276.3 2739077.6 2174201.1 2697582.7 2868859.4 2715545.8 2854291.8 2631807.5 2731755.8 2134297 1490026.8 2680051.2 1410261 1802917.2 2365056.7 2386886.3 2750495.3 1635007.4 1694057.7 1145728.8 2515491.9 2517763.1 2318544.7 2085396.8 2598930.6 2586500.9 2019591.4 3528091.7 1044587.7 0 1912276.4 1675624.9 2256786.8 2294219.8 1689754.3 2133275.4 2481864.3 1844905.7 2228456.7 2457228 2672188.4 2489053.4 2564336.8 0 2526484.9 2004158.9 5553074.8 2256677.6 1378678.4 2159138.1 2327313.3 2699112.4 2557891.9 2007644.4 2021431.5 2501226.2 2154023.6 2613231.4 2512854.9 2196446.1 2529377.8 2510055.6 2592984 2215647.7 2559781.2 0 2136021.1 2415685.4 2287732.3 2387327.3 2530269.8 1741250.9 2471926.1 1625436 2063433.6 2113673.3 2677194.3 2530825.7 890.4459_55.3 C08881;C08882;C09776;C17032;C19952 k-Strophanthoside;Strophanthidin 3-diglucosylcymarose;Thevetin A;Cannogenin 3-O-gentiobiosylthevetoside;Didrovaltratum;Didrovaltrate;Nigakilactone H;HT-2 Toxin M+NH4;M+NH4;2M+ACN+H;2M+ACN+H;2M+ACN+H Multiple NA;NA;NA;NA;NA 890.4459 55.3 4;4;4;4;4 891.4071_55.7 4049419.5 2555357.9 3312963 3555592.7 2113391.4 5576917.9 5770838.6 3670835 4073281 5120749.6 1765611.3 5669823 5389998.9 4300907.1 3829599 5961375.7 4034209.6 4045832.6 4460265.7 4384464.7 4383128.5 3996748.8 2721496 4412031.6 4276418.2 1113127.7 3516362.9 3918059.3 5221714 4281065.6 4512802.2 3541879.6 4507723 2727462 1906313.1 3729852.7 4435410.6 4647778.7 3020607.2 4773001.1 6905779.2 2285598.1 4422799.7 5484047.8 3891747.9 4586368.9 3729816.7 3970813.5 3289580 2916821.3 1751510.5 3269809.2 3393547.4 2893708.7 4458055.9 2965316.6 5091047 4343768.7 5835364.1 5231325.6 5766860.6 3056612.8 3648729.3 4288451.1 5720845.9 3979174.6 4121307.4 3418138.8 3787337.4 5542094.7 4287217.3 3714373.1 2744922.4 2819068.6 2808170.3 2499879.6 3711707.6 5694684.1 3652436.5 5741160.5 5138619.1 5805864.3 6683712.3 4767604.8 4485663.3 3671890.3 4950009.2 4198529.5 4673962.7 3511425.8 3673357.3 2926395.5 2704487 4875413.5 2347520.8 2126208.2 2471964.4 2441855.6 1989411.6 2898396.5 1590284.6 878055.9 2921977.5 3037499.8 5822022.3 4248981.9 3551755 4697684.5 5468514.9 3714239.7 3566705.9 4968887.9 4582270.8 3548102.7 3856541.2 2453337.3 5245255.9 1930100.4 3928092 4102199.3 4888167.9 5163917.7 3431703.5 2050398.2 4953709.7 2990105.8 6677396.2 5979878.8 4408578 5122065 2980401.5 2797937 4120642.9 4501741.4 4410295.6 4559944.3 3965464.7 0 2617313.9 2982190.7 3618284.8 4331032.9 2918478.5 3550410.5 4668940.4 3504516.4 4661301.2 3929789.3 3995660.8 1618593 1615428.8 1869159.2 5407141 3228115.1 5302673.8 5503314.9 2907252.5 2607839 3886774.5 4435859 4445028.7 2521339.3 5057862.4 3837069.3 4027694.3 2240225.7 3050325.7 3616485.5 3117606.7 5162165 4310265.9 5270634.7 2927702.3 4061373.9 2837146.6 3936814.4 4382721.6 4713772 5546992.8 4422939.8 2885710.2 4233676.9 3814480.7 4310914.8 3657826 3897020.3 4620366.8 4357156.4 4179786.5 4081801.2 6111836.7 3254911.4 5159091.9 5191195.3 1833317.2 4076171.1 5566225.1 5127140.4 2252032.7 2387083.3 2464531.3 3154851.6 5090432.4 5001302 3760711.9 3089235.4 5108298.7 4363338.1 4038137.9 5651330.3 4245808.2 5576350.7 4018528.8 4763062.1 5815144.8 5266683 4115282.3 3266208.1 3692997.8 4442980.2 3897286.6 3298189.4 2152531 3411025.7 5690809.5 4281732.2 4249598.4 5265067.1 5513351.8 5330812.6 5695815.6 2983226.7 4010158.4 4530037.2 411718.2 2498137.4 4038556.6 5356028.8 3914619.4 3811038.3 4057660.8 2633541.5 4090734 3444377 2447148.7 1942831.3 4329524.5 891.4071_55.7 C07005;C07235;C08174;C08183;C12656;C14625 Flunisolide;Flunisolide anhydrous;Rifabutin;Dexamethasone acetate anhydrous;Triamcinolone acetonide;Paramethasone acetate;9alpha-Fluoro-6alpha-methylprednisolone 21-acetate 2M+Na;M+2Na-H;2M+Na;2M+Na;2M+Na;2M+Na Multiple InChIKey=XSFJVAJPIHIPKU-XWCQMRHXSA-N;InChIKey=ATEBXHFBFRCZMA-VXTBVIBXSA-N;NA;NA;NA;NA 891.4071 55.7 4;4;4;4;4;4 892.367_55.7 746794.3 0 0 0 1227519.3 1398523.1 570414.5 488217.2 1801285 625022.9 490470.2 1044435 1164428.9 796462.3 422419.8 501030.9 566451.8 650341.7 768626.5 2477550.4 432110.5 830400 603033.8 557107.8 0 0 1858321.1 0 1522969.6 6015594.6 588255.4 457619.9 726226.9 462149.4 4077447.8 452381.9 560207.3 541912.5 799949.4 652155.4 1433063.9 647073.9 1858895 828873.3 5979851.2 579394 3327698.4 934624.1 0 0 0 0 0 2036757.1 3117724.5 2206723 1159498.2 1873004.3 5247549 324281.3 5175814.3 147537.2 269846.9 1568648.5 955746.3 812115.7 576363.6 649889.5 269922 690487.7 689220.9 0 907788.3 0 3860961.8 0 1554307 3014889.1 0 967748.5 779747.1 2698112.7 863585.6 0 2225938.2 730342.9 0 0 200912 150244.5 487105.7 311198.7 0 520553.4 401251.1 149880.8 29770.9 533075.8 707152.4 0 0 3005890.5 0 1401189.9 6974218.4 454278.3 1101591.9 913884.6 862756.1 783728.1 1509505 726133 897630.3 203345.9 854573 997448.3 638675.4 156188.7 3740022 0 1072996.8 1635221.7 1118847.6 0 427909.9 413076 1480123.3 655768.9 1446826.8 997315.5 764641.9 1841416.6 2550277.4 204137.4 782506.9 759856.3 206849 0 908614.7 370257.7 1644924.5 602947.3 75775.8 0 659102.7 614705.9 3059007.7 0 0 0 3094454.6 0 2422553.9 2336446.4 904229 2641259.2 112490.8 815355.5 722947.3 1433840.3 105776.5 341782.4 2060268.2 260950.9 414095.5 662072.5 299961.8 563391.4 411249.4 0 3509140.7 785150.1 96206.7 1591454.3 0 0 306375 4070627.9 4995607.4 0 121331.8 2889505.8 151579.2 4133734.9 581265.7 571199.3 3190223.8 1046781.9 772289.3 0 0 0 1859497.4 0 1667723.7 203639.7 0 1486068.6 0 0 0 0 849670.4 814827.2 0 0 2361354.6 1566002.8 419400.5 4572131.9 599288.4 757686.7 7334608.4 1659329.2 425030.1 1881404.3 703575.3 1267815.7 3583983.9 589842.3 1175887.6 1151672.5 1422997.7 0 0 0 494327.6 370679.2 750194.8 812564.4 768731.2 0 474032.5 472503.4 0 0 801654 0 374551.9 914105.9 1387918.1 545873 2001584.9 0 1165464.8 0 618785.5 892.367_55.7 - - - - - 892.367 55.7 4 892.4427_55.3 1776752.8 0 3586761.2 0 615018.2 973811 1423661.7 1864702.7 4231075.7 1876546.9 3420758.8 1680522.2 2672125.5 450421.5 2597053.6 1668212.5 2556721 1364411.5 710560.4 2491981.7 2696023.8 1135411.5 3131528 2366442.3 2293595.5 3506296.4 0 2910876.5 806200.5 1814510.4 2755922.6 1248978.2 1072241.4 621325.6 2970132 1863833.7 0 4079343.2 2199750.2 2670195.6 2372312.6 1355568 1020199.2 2104828.4 0 1971622.6 1012922.9 1616817.3 3590249.4 0 0 0 0 0 1598562.6 0 1394064.7 0 1383512.3 0 3664579.7 0 1732616.7 1344859.7 4686423.7 1469935.9 0 0 0 0 1608751.3 0 0 1372741.5 0 0 1679613.3 0 1576495.4 3661571.1 0 0 2255860 1581758.2 0 0 2217345.5 0 0 5352065.7 1222567.9 1484443.5 0 1443332.5 1048493.1 1554300.9 1304369.3 4552000.2 0 2219158.6 0 0 1535618.6 0 0 1462644.5 0 0 0 0 0 0 4250641.5 0 4041682.7 2952299.9 2288769.2 1847598.5 1665069.9 1899737.4 1734808.7 0 1048750.5 880790.4 2239928.9 0 1779380.4 2063662.3 1648302.1 0 1500555.8 1898037.7 1105703.4 1509371.9 1885856.2 0 1958536.6 0 1547511.5 1187340.7 2121693.1 1936308.4 2032163.9 1080297.4 6747612 0 0 0 0 1835151.5 0 2008660.2 6123926.4 1824887 1603109.8 2640476.6 874143.4 0 1864552.9 2554320.6 0 1060598.2 1803525.6 1583079 0 0 0 1434872.2 2511817.3 1359861 1185768.7 2127764.7 0 0 2196628.6 1722693.6 1377830.6 0 0 0 1297349.4 1381186.5 1788193.5 2525521 0 0 0 0 0 1948554.6 1652378.9 2128558 1122494.3 5456727 0 1468553.7 0 0 0 693580.2 1375302.9 2916453.8 2163077 2591022.3 3570430.2 0 0 388495.5 0 2745689.8 4649697.3 0 0 0 1183728.4 0 1792040 0 2078511.2 0 1055538.6 0 1342225.5 0 2506972.1 0 0 2379777.7 924044.3 507579.8 0 0 1790482.5 0 0 2069110.2 0 3036950.5 0 0 1622206.5 0 0 0 2115779.5 0 1976532.3 892.4427_55.3 - - - - - 892.4427 55.3 4 893.4043_55.8 5824888.5 4284295 4294148 4201377.6 6995934.8 4982984.8 8091569.5 7762569.9 7951016.1 4612656 8985377.2 5704272.5 7315832.4 8030598.4 5460560 5436683.6 5007444.4 6350629.2 7445825.7 7208826.5 5928692.9 7097179.7 5230654.5 8055575.6 8336475.8 4710293.3 3548697.1 6334357.9 7008624 7524886.8 6120677.9 7814563.8 8365293.1 4746451.7 7422677 6587986.9 7430594.9 7392645.8 8192733.2 6438556.4 7352177.8 5058841.7 7057905.6 4262905.2 6154762.6 6682459.8 7701168.9 4875299.7 5227927 5498615.3 4530514.5 4554665.5 5713860.6 4867599.3 5698702.2 6925327.9 6706087.7 5505523.3 7565832.3 6547254.7 6131108.6 7257688 5892081.2 6868595.5 6639887.5 7876617.3 5124542.5 7807618 6970888.8 6136610.1 7514849.3 7033686.8 6459944.4 7817085.8 5780836.6 3969048.4 4923956.7 8706303.9 6896535.7 7656243.9 7202803.9 9086569.4 8528582.7 8535852 7404305.9 6333407.4 8167480.5 5451611.4 6224849.6 3546552.7 7822896.7 4656044.7 5811142.8 5750379.2 4031774.3 5858756.7 6463713.6 4862450.6 4432017 3628816.9 3719185.1 3955168.8 4650493.3 6545179.6 6918392.5 7410095 7284221.6 5477796.5 7514331 8693916.7 8531269 7398471.6 5582356.5 6495928.9 5623293.6 5302650.6 6757797.6 8334615.3 7774060.5 4935048.8 5421813.9 6555691.3 4513372.8 4882376.5 4965828.9 6561370.9 11128160.4 6766167.4 5290319.5 7347634.1 6602510.7 6022746 5791497.7 7242199.9 5359261.4 7085834.5 6295499.7 0 6365259.9 6215823.7 7963014.4 6162850.7 6291719.6 6625786.3 5711540.9 8796384.6 4953014 6070612.9 4329986.4 3658536.8 4261595.6 3224279.3 5317527 6947440.5 7035176.3 6758319.5 5927779.8 5804284.1 3714512 5892633 5617895.1 4411534.3 5958247.2 8030173.8 8866061.6 6999194.1 6583559.6 5974886.2 8528767.7 6491617.9 7723385.7 6991456.5 7435125.4 4290157.3 5009412.2 7061752.8 6058893.8 7754028.9 7228893.9 8138752.8 8201973.2 7909856 7448413.5 5268879.6 7556879.4 5639993.4 7952892.1 5925101.6 6582313.6 7058363.5 6331667.6 5443590.1 6270750.8 7069123.1 6605937.2 7860744.7 4950771.1 6564092.1 3175652.8 3917658.8 4611400.1 5041829.5 8251639.4 7719310.9 7556640.3 7352436.6 7659301.1 6966259.1 8051364 6786758.9 6516080.5 6020023.6 6467877.6 7397165.9 7247571.8 7665310.1 8167054.4 6367181.4 6808893.6 4478833.5 4975416.2 6655712.5 3967407.8 3055731.1 5054626.8 6504082.2 7607994.5 5528212.4 7334621.9 5846006.6 8124022.5 5094181 6719235.7 4648022.7 0 7719161 7641858 6968570.2 7211453.1 6907308.4 7925832.5 6123068 6565932.9 5337151.5 4586098.6 2990242.4 6842108 893.4043_55.8 C10585;C10894;C11133 Cryogenine;Lythran-12-one 45-dimethoxy-2-hydroxy- (10-alpha)-;Vertine;Yangambin;Lirioresinol-B dimethyl ether;Estrone glucuronide;Estrone 3-glucuronide;Estrone beta-D-glucuronide 2M+Na;2M+H;2M+H Multiple NA;NA;InChIKey=FJAZVHYPASAQKM-JBAURARKSA-N 893.4043 55.8 4;4;4 893.6124_36.4 0 0 3299986.7 0 2763865.8 4565103.4 0 2680962.1 3101698.8 0 4619946.9 2837160.6 2773134.2 3007887.7 2767686.5 2702071.1 2257614.6 2310933.1 0 0 1915487.2 0 0 10545726.3 0 3295333.1 0 0 0 0 0 1987549.7 0 0 3533308.9 0 0 0 3189176.5 0 0 2662071.8 2864548.2 2454879.6 4244915 4261598.3 0 0 3638973.9 0 8123874.2 0 2257271.9 0 0 0 773893.3 2608146.6 0 2822060.6 4704025.3 0 0 0 3700681.8 0 3414684.8 3381920.7 2264555.4 0 0 5031673.4 1753534.7 3390646 5610155.9 0 0 0 4634687 0 0 0 4827347.3 2288219.2 0 3345817.1 0 719173.1 2140046.9 0 0 0 4708711.5 0 7583754.7 1489291.4 5402861.2 0 0 0 0 0 2747200.4 4357584.4 0 0 3855205.5 2834089.7 6433653.6 0 0 0 0 0 0 0 2772202.6 5669357.5 4288887.7 0 4471759 1477622.2 3978806.1 0 0 1292451.4 2392428.3 0 0 3941663.6 0 0 1967797.4 5369580.3 0 0 0 0 0 0 4139553.9 0 0 573214 3329902.5 0 2127250.9 0 0 0 5283583.7 0 5797571.6 3011617.1 2524939.9 1027983.3 0 2184503.1 1809770.2 3817330.5 4376419.7 1429586.3 2644639.9 0 2457450.9 0 0 2303793.4 0 0 0 0 4379986 0 0 0 4527353.4 4778256.1 2726587.7 4787977.3 0 0 0 0 6539517 1955484.5 3828048.3 0 3969438.8 0 0 0 0 3093890.7 5126074.1 4103303.5 0 0 0 0 0 0 0 2302721 5399671.5 0 0 0 2919929.6 7444254.8 0 0 4967068 0 0 0 3749586.3 0 4181878.3 1173256.4 0 825655.6 0 0 0 5786083.2 0 3405659.2 0 0 0 0 4097131.2 0 0 0 4107282.5 0 0 0 3902751 0 0 0 0 0 0 893.6124_36.4 C16889 Pahutoxin 2M+Na Unique NA 893.6124 36.4 4 894.3502_63.5 0 0 0 0 0 0 0 3833077.2 0 1516815.6 0 0 0 12842780.2 0 922887.2 2939312.8 2250238 0 0 2346601.4 0 0 0 0 0 0 0 0 0 0 0 2219619.2 1258886.6 13933080.7 0 2559043.2 0 4368139.2 0 0 0 2616581.4 0 0 0 0 15459786.2 0 0 15118701.6 5592119.1 0 0 0 0 0 0 0 6350599.6 0 0 0 526830.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2800549.8 0 0 4119852.9 0 5270728.2 0 0 0 0 1101608.9 0 0 0 0 1529154 0 2916144.6 4134282.7 0 0 16020885.8 0 0 0 0 2870852.7 0 0 2487322.1 5107387 0 0 0 0 0 2826480 798968 1614766.3 4202175.6 3855597.4 26405574.8 2141360.6 0 2019094.6 0 0 3461225.7 0 2419209.8 4526245.1 1449812.3 0 0 0 3266820.5 779731.7 0 0 0 0 774292.1 0 4479948.4 3189610.1 0 785047.7 0 0 0 0 4321138.8 0 0 3711745.7 3905832.4 0 0 4313993 0 1990324.2 0 1087607.4 0 0 3518458.8 0 0 2383659.3 3986151.6 0 4586452.1 1187129.8 0 0 0 5299849.3 0 3709585.8 0 0 0 0 0 0 0 0 0 0 3212209.9 0 0 0 0 7067070 0 0 0 0 0 0 18940052.7 0 0 0 1060378.6 0 3958033.3 0 0 0 3108639.7 0 0 0 0 0 2556017.6 0 0 0 0 0 1325766.6 3238354.3 0 0 0 0 0 0 0 0 2770140.7 0 0 0 0 0 0 0 2553110.9 0 0 0 0 0 5630875.4 0 894.3502_63.5 - - - - - 894.3502 63.5 4 894.3653_56.6 4977245.8 0 22272804 4149383.7 5719653.8 11161969 6626200.7 8761395.7 6332987.4 4499369.7 8159193.5 6688976.4 6521110.8 16691175.3 7034166.3 20104470.7 5935791.5 4035984.1 7363729.4 16655450.4 17908754.7 21120308.8 6249222.8 7414954.2 16341510.3 5151130.6 3754957.9 5867173.5 7322264.8 6137840.3 16851260.1 6622585.7 6408952.1 13025252.8 7818553.8 16855836.8 21644025.6 6982859.7 6853895.3 6568095 7090521.1 6314791.1 5386894 5807118.8 5928869.8 17975037.2 6326012.4 5160903.7 4509835.2 3808109.2 4179990.7 3839325.2 6872818.1 6734386.4 7743117.9 8515585.4 27334761.6 6986011.3 6632271 7704641.5 32660749.2 7642055.7 6773705.7 6346405.3 7460390 9376801.4 7842750.6 7539487.5 8772473.3 8965634.5 6669952.8 6937989.6 6955285.9 7256385.5 5150154.1 6186058.6 7676646.2 8570104.4 6422633.6 8754453.7 8428882.2 8391491.6 10760859.4 6927780.2 17835190.6 7607256.1 22201296.9 7419909.4 7491888.5 6171892.2 7417694.9 6781811.9 17132465.4 10650364.8 7139128.4 6505246.5 7414133.1 5211537.6 4804383.7 3524390 4135585.7 4340665 4604952.2 8377291.9 5334417.6 6664328.4 8712359.1 4820545.8 7256030.2 8626129.9 8535467.5 7310591.2 7457230 22000541.8 7022443.3 4863851 5273273.5 5907460.7 16498747.4 15791304.7 23228552.9 22144517.2 7217365.3 4292101.6 8141292.2 5822228.5 12583489.1 4776767.6 15382038.7 5785686.2 6673612.3 6466298.1 19603769.1 7965634.1 4625457.5 7538891.9 6793029.3 0 6286630.7 6736420.3 7853662.1 6968088 7389333.3 5973094.4 22928276.6 9724912.8 6726560.8 6303532.9 6505885.2 1795072.2 5408738 1994729.5 11359285.5 4103612.4 10208302.4 15468531 5700119.7 5132874.1 2959343.2 7088242.3 5426625.5 14758159.6 5415515.6 4954966.3 7492099.7 6944676.3 2925192.2 11156752.2 12030868.7 5609398.4 5949836.7 14571619.5 17374877.7 4979264.3 11229400.7 6279558.1 17182570.9 19958274.8 16137217.1 6776420 7079797.6 5998257.8 14841059.1 5430387.7 4969819.3 19902263.5 6837873.1 3247749.7 5903873 18378226.5 5876625.2 14836504.5 12530590.7 21296842.8 19218741.4 5067873.8 6163053 5732021.6 8175900.6 7940457.7 4288680.3 19709170 21465694.6 5702632.9 7508114.9 6057167.7 17487104.8 7538433 7474663.5 6822532.1 21121735.2 15724821.1 7603066.5 6867815.7 7549829.6 7721789 7988292.9 28763598.5 7116595.9 18733799.2 20140760.8 6372910.7 4873036.9 4868345.2 7168090.7 7301535.6 7834611.3 7286052.9 5469626.7 7045396.2 7146745.8 4954550 7174905.4 5447009.7 3696291.3 7078279.7 6543261.5 6784368 7029088.7 5958514.8 12750317.9 6902220.3 6340579.8 5020681.9 11479058.2 3686946.6 7055189.2 894.3653_56.6 C09116;C09261 Archangelicin;Disenecionyl cis-khellactone 2M+ACN+H;2M+ACN+H Multiple InChIKey=RVGGCRQPGKFZDS-PVRNWPCDNA-N;NA 894.3653 56.6 4;4 894.8758_65.6 5938041.8 0 5131880.7 3748975.7 4181509.9 3988610 5976778.4 5942021.7 2713486.1 3602859.5 5318444.6 5464403.1 4634969.2 6216793.3 6312106.1 5528618.9 6388161.3 0 3618751.4 0 0 5679379.2 5832784.8 4993783.6 5810165.1 4622708.8 4533797.7 4212291.9 4846265.1 5129356.8 3320165 4397865.7 6086807.2 3484507.3 4406615.9 5212572.8 3626580.7 4288615.7 4511665.2 0 1379752.4 0 2865499.9 3913195.3 3694322.2 5194258.8 4234938.7 3445987.6 5134322.6 0 0 0 5037023.7 5402138 5139102.3 4315967.5 3268549.4 3298282.5 6557029.9 5139882.2 6302095.9 3904435.3 2880546.7 5350866.9 6013170.8 5329034 3858692.2 6576814.8 3879262.8 4471679.6 2373761.5 0 0 3185936.9 6132955.1 4721723.4 4351023.4 3847475.9 0 4860756 7484973 5016074.9 3791916.4 4277019.9 4556134.8 5370060.5 3761783.6 4926150.2 0 3335076.4 5283543.3 3779973.6 3805129.8 3789546.6 4058070.5 4134800.9 0 4398543.7 3808310.9 0 0 4638218.8 0 6522312 4129240.4 5160682.1 3891643.8 2685179.8 4186389 3888022.9 6513120.5 4215072 6764437.5 6222482.4 4217783.8 4619989.6 4924260.8 4010423.1 5049325.1 4222214.1 5721806 4331696.7 3988037.8 4005252.5 3724043.1 4192244.7 6202130.9 4941555.5 4001993.1 5452239.7 3570949.5 2375103.5 3152539.5 3309819.7 3411820 2743584.5 5470320.1 0 3190312.9 4932365.5 4258779.9 3356595 5686403.3 5947687.8 5664281.2 6148730.3 5275803 4977288 0 0 3991768.1 3176038.5 5088368.4 5694638.2 5374715.1 4810693.9 3639264.3 3710419 2942103.7 0 0 4007086.2 3176929.8 4372677.3 4369440.1 3954676.1 4641424.8 6253445.7 3329437.7 5111697.2 4554469.4 3758498.3 5165986.5 4704449.4 0 5444729 0 7021178.6 5267997.6 4420825.2 6113022.1 4204752.3 5830106.6 2996561 6315727.4 6561627.5 4674067.3 4972263.2 4020242 3002251.3 2311077.9 5267814.5 0 0 3240335.5 5243285.5 4860852.1 4121044.5 0 0 5228151.5 4275954 3650139.8 6686012.8 3346885.3 6061874.3 5479991.9 4427919.6 4106488.3 4925297.1 3927327.7 4899720.9 2875924.7 5790755.3 4279675.4 5172837.3 4614992.2 4762854.1 0 4609975.5 3620053.3 4801609.2 4441592.6 4522370 5612292.4 0 2656825.9 5413634.6 5351097 0 4071029.4 3508306.6 6555534.1 6000597 0 0 3610658.9 6129697.1 2305745.5 3077176.2 5745260.1 0 5764264.7 0 4270774.6 0 3531372.3 894.8758_65.6 - - - - - 894.8758 65.6 4 895.4012_55.8 7116724.8 4379070.2 3646324 4824999.4 5536418 6950643 6795932.7 7956331.2 7589063.5 6150771.5 8094037.3 7688706.5 6492481.6 7248345.2 8372345.1 7823831.8 7123464.6 5761852.4 4007914.2 7635189.6 7584166.4 6329384.4 5783998.2 9863371.9 6398207.5 4937343.1 4873911.5 5308179.7 7629564.6 7529620.9 5981084.1 6147812.3 6475862.6 10496953.7 8277718.7 4361444.3 6965759.2 7975104 7071851.9 4654901.6 6958825.1 5509000 7307519 5924632 7271832.5 8150865.7 7393871.2 5477002 5055549.1 4210502.5 4156115.8 4426225.9 5199384.1 3344532.4 6200523.5 7234742.2 6413337.4 7654152.3 9686255.1 11350162.2 7776908.7 6892207.3 7858135.8 6724530.5 6594622.7 7842448.8 8001679.2 7089121.2 5575514.1 5084085 5227130.5 5665339.7 6471183.2 6958712.5 5684885.8 4416895.7 7604505.5 6832970.7 6487436.4 5224383.8 6006397.6 8282866.2 8783760.7 6131915.4 6962040.4 8892322.7 6482241.3 6823785.4 6065637.3 5232307 6054660.8 5325607.4 6279063.2 7164943 7180831.8 7375272.4 7086034 4101139.6 5011632.6 3707811.3 2800110.4 4642257.6 4088743.3 5370353.4 6517304 8222442.6 7337509.7 6138379.8 8379570.7 6191081.9 7555898 8760409.7 6703676.4 6489599.4 6177840.6 6978533.3 5459197.8 8465380.2 7563195.4 6437830.1 9301931.2 5169974 4826833.2 5206934.2 7093503.5 5663318.8 6217722.5 5132791.8 8698344.7 8018328.3 5713488.4 6368150.2 7950337 8422190.3 6150726.5 7990503.5 5694988.3 0 5230953.2 8502046.5 6473995.7 6049143.8 6829761.8 7009533.5 6225761.7 5729870.4 5994964.8 6544439.2 4466009.8 1552161.2 4997270.8 3330601.1 5703071 6161412.4 6309352 7747121.9 7547633.2 6876177.7 3964515 6382343.2 6502487.1 5317618.2 6720736.8 7834310.8 4683101.1 7013232.2 5147649.4 6335393.8 7004257.4 10029431.5 8022652.6 7259483.3 7160226.9 4391354.4 3671355.2 7514064.7 7879167.2 6051747.3 5981322 7820226.3 6947005.7 7545443.2 7504384.1 6442567.8 7517632.6 7817960.3 7870754.9 7363771.8 6241779.7 5951756.9 7105403.1 7037899 7189014.5 6181632.9 7360429 7180280.5 7345428.8 6414590.2 4207614.6 4597763 3210255 3047298.5 6098166.3 9388765.2 6954054 6856070.8 8630450.1 7880880.6 6334099 5172716.9 7978273.3 7549313.8 7276391.4 8382944.6 7847589.5 6616292.8 8102949.5 6286240.7 5906595.4 5580733.4 7589645.1 7741458.4 4729900.5 4999705.6 6047824.1 6849011.9 8028850.8 5548819.8 7015058.2 7129691.7 7755708.5 4745982 7694485.7 6173736 0 7277063.6 6824056.1 6820473.7 7153117 5132751.9 7323670 7665216.8 7318913.2 4660805.5 4902398.2 2653290.3 6568583.9 895.4012_55.8 C08881;C08882;C09532;C16749 k-Strophanthoside;Strophanthidin 3-diglucosylcymarose;Thevetin A;Cannogenin 3-O-gentiobiosylthevetoside;Polhovolide;Acetylgitaloxin;alpha-Acetylgitaloxin M+Na;M+Na;2M+Na;M+2Na-H Multiple NA;NA;NA;NA 895.4012 55.8 4;4;4;4 895.6274_37.3 25396235.4 22368356.7 22659924.6 27873372.8 28061519.3 36284288.8 19702107.1 14477571.2 18658706.1 43283195.1 22522115.4 33179614.5 15242356.5 32163607.6 15743957 13715758.4 25312024.7 24041468.9 41685684 28420658.9 22240941.1 33758128.2 14578806.9 19035310.9 23412792.8 26666099.9 29123761 36601501.3 27698374.7 25306090.9 37358411.5 17616977.6 23715152.4 17352195.8 28696455.1 22606049.7 32386242.7 22670673.8 22843443.9 27315629.7 34679724.8 33925013.4 28482543.6 22595748 36527121.3 33146334.3 26196724.4 23746288.8 18240856.3 18304208.1 22527602.4 11761698.5 26503961.9 23779477 33606180.5 24222225.8 29063913.5 36652855.7 16191053.7 26163503.5 28731852.7 23015311 19710118.3 23346267.4 29345065.7 23391808.7 26687166.3 19390191.6 17392189.5 15417131.2 21918838.2 30480030.3 14579426.3 25306579 27017648.6 33914310.5 14964195.5 34167480.9 23927926.3 22056614.1 13201553.9 19913453.8 32802497.8 21828634.9 34537221.5 20701654.8 30885922.6 32200211.1 39294386.7 24452622.3 30013790.1 28978149.4 23709566.2 23285317.8 25552148.8 41815219.6 35780784.7 25150235.2 23031255.7 22316348.8 23638854.6 19995583 23663314.8 37653012.7 24111173.5 27773689.7 24495296.2 26955058.5 24685582 35235886.4 29631433.7 31747019.8 29851862.2 28072561 22210088.5 34454306 30881208 21024804.1 35068493.5 22111254.6 25429060.8 32214196.1 18873670.7 23875170.1 27490789.3 17223423 59274531.8 22553386.9 17325743.4 26792539 21144996.5 24636450.9 21015777.9 23307337.7 25963082.4 21670786.5 23530158.2 23134513.3 24569436.2 23426702.1 35433519.5 42379205.1 21456910.1 17947766.2 33105237.9 18523568.7 22973556.7 20352923.8 27572401.8 18771827.3 30884488.1 11838220.9 20872744.8 24227099 20261357.7 25166607.7 19402250.3 28795858.1 24932582.7 25850375.2 33203738.6 35607748.2 19297102.1 19888768.2 26972290 39636875.8 25267588.1 22223131.7 24603861.4 12584355.3 19899933.6 27804036.6 34552679.3 20337424.8 20430347.7 25016292.3 15561811 28536170.8 33414464.4 27732437.5 18448050.3 41751805.1 28542427.7 23338181.9 23937580.9 18462613.4 30710888.3 25191469 32449813.2 28995124.6 33707538.4 24814706.3 18281634.5 18435913.4 40276992.1 43698036.7 28275011.1 33466733.6 20935521.2 28968678.2 24284671.2 28294385.2 32349684.2 30886258.2 24710925.3 44256878.6 34492974.7 33557076.6 37010845.4 12383068.7 15499925 16030887.1 34138291.8 19524165.3 19860412.7 16190894 34923454.6 27948653.3 24305048 21444691.2 25584579.6 23008543.3 22671299.1 20163472.1 26502597 33354861.8 19966336.1 24383953.1 23581920.2 19117635.2 26132669.1 27232102.6 26414216.2 39873410.6 0 17455836.4 32013152.3 38741959.1 18961724.5 20293323.9 28182935.1 27381250.9 17796314.1 27101207.2 20966131.8 25911293.3 24162874 895.6274_37.3 - - - - - 895.6274 37.3 4 896.362_56.1 10809831.7 7269385 10321267.6 8470313.4 13967496 13597495.4 17106772.7 12158657.7 13380927.3 12555993.7 11998054.9 15983835 9758393.8 9754145.7 7431636.5 7293787.5 12292220.1 16151649.9 14119508.2 14803171.7 15250450.3 12649144.5 12252777.7 11584952.1 12333155 11541639.4 8108300.2 11505009.8 8247265.2 8488317.4 15826710.4 16255252.7 13815063.4 15044117 14774570.2 10324992.4 10317070.9 13906383.1 10405761.4 12717285.1 14986100 15867238.1 9958812.1 11838719 10513771 15727801.7 10244455.6 13944629 3992916.3 7785422.3 6609066.3 9010416.5 9962152.2 13261386.2 15807781.3 15727347.7 11917677.1 14727035.2 10739565.3 14785080.7 13452322.1 18817107.4 10510104.1 11481418.7 15461339.7 12394844.7 12399242.5 9448783.2 8326041.9 11822568.2 12826584.5 11525078.4 11320560.6 17037777.3 7059206.1 9641021.5 12880475.8 14101534 15265396.7 16549102 10150071.3 17540588.2 16895657.2 10748943 15224101 14186203.2 11498576.2 9871153 12502115 10207791.9 15597554.8 11835497.4 9526458.9 13203931 9472372.8 7152295.8 11216334.9 6986501.3 7807755.4 5606303.4 8479344 8853395 9581397.1 15967848.8 7391974.1 9663587.9 12301683.8 13769018.8 15687760.4 17259904.2 12483649.7 11609029.6 16467595.9 10949341.4 17747158.9 8741113.6 10294102.2 11263176.5 11499191.9 13108849.5 9964832.7 13660560 11736040.2 6447127.6 13012948.7 13102195.9 21451420.3 12252653.6 11752333.7 8682872 11717048.7 11796396.8 14108811.3 11780864.3 11664802.6 10442146.3 11388040.7 0 11462923.9 10331228.4 12163227.3 10916008 8187214.5 11186456.1 15273885 19805178.8 9398501.6 16217851.7 11453578 7947890.8 11320716 4818339.8 8524577.7 10292303.7 11594711.1 15487921.6 11952360.9 8482254.4 8560809.9 11956532 12594875.9 11058243.6 9356416.3 13992304 15525486.4 15937346 9821596.1 12471905.9 14122592.6 11011385.7 11613721.3 16572373.2 15897455.4 12807204.9 7583593.4 16733556.6 12997663 13875159.1 12592851 16979554 17268417.8 13234963.5 8790195.3 12800664.6 6795768.8 11191310.6 12563716.8 10938568.2 15479852.7 9169586.6 11497331.3 11834634.3 13192805 6517571 14538885.3 14928652.4 9970498.8 14066200.2 6214106.5 7294048.3 7428692.9 7483224 14879138.7 16517516.9 14893075.5 12036487.3 14118857.4 16360019.9 12558169.2 15224113.8 14891339.4 16251296.1 12188981.5 13408765.9 12406022.6 17148003.8 12877004.2 12546312.4 11407314.5 16013771.8 11175112 13142699.8 9593062.6 9696908.8 12645073.2 15052754.1 14691410.2 12285306.1 13824543.3 13392653.4 9109658 8158396.8 13548781.2 12799077.8 0 9874027 10653039.4 14557807.1 7911832.7 12933014.5 13278851.7 10465184.7 13335506.6 5495578.2 7520166.6 4094864 13744316.9 896.362_56.1 C05772 Precorrin 3A M+NH4 Unique NA 896.362 56.1 4 896.6314_37.2 14218991.5 11012842.9 14057739.2 12541352.3 9367792.2 20871703 7341022 12117491.6 14144517.8 26939446.8 10322804.4 18518500 15650688.1 22743516 17964487.1 12497919.4 14633033 18930766.2 19728340.2 12269180.3 15065311.6 17028869.4 9350881.5 12994822 11004750.4 12215679.7 13037506 16990507.9 18460520.1 11234954.7 13245789.8 10306964.8 11878918.6 11505867.7 15289335.2 12564101.3 18117813.2 13572333.9 8523620.8 18281038.8 13216117.3 18805365.6 17969723 13743642.8 13980009.4 19338698.6 10622134.9 6534298.9 11153082.4 15327421.5 13204690.2 13800432.3 12642179.8 13019569.6 21757686 10529735.7 17340982.6 23574333.9 8814357.8 16278475.5 19740419.1 10004149.4 14250112.6 12804548.4 17414823 10965824.3 17745957.6 6253500.8 11110935.3 11878328.2 15074565.5 12543253.8 8904670 11562936.4 17039384.6 12296244.7 13854956.7 13736705.4 17495356.3 12201772.8 14218534.7 10410876.2 16595615.7 8622053.3 18444434.6 15336701.5 17652567.7 18133818.9 24344505 11527556.3 13639902.1 10530333.3 14295727.7 12129121.2 7830166.8 18137457.2 14204468.9 13013456.4 14078455.4 14761699.9 14354846.5 15255196.5 10381109.9 15409522.8 13516428.3 12853982.5 11522851.8 15001468.3 12637939.4 16109508.1 16051344 17507589 17485091.9 16858767.8 9744637.5 19106429.8 18098766.9 14797513.6 19228157 10633639.1 16233796.6 12989557.4 11630814 12122397.6 12506267.1 5812260.1 30331155 15798514.4 6063661.6 20329114.8 11951808.9 14137307.3 17343020.8 11823354.3 14159951.4 13337884.2 13380645.2 0 11121532.8 9492783.6 19791233.6 16787036.4 13912276.2 14754074.7 20683135.5 9508639.2 13769037.1 10764222.4 15142202.5 11918699.1 11428733.9 12059053 11608249.3 14343228.1 13335721.7 14434871.8 9037429.1 15120981.6 13218846.9 15422648.1 19589331.2 17961392 12563762.3 9615012.9 13681732.6 21184322 8776600.9 15018391.8 11995719.8 6797523.3 10898954.2 15504860.3 22392007.2 12524250 10262785.7 14903583.4 10780279.1 17957229.1 19270236.6 21648271 11199191.7 18486003.1 13198639 15321542 12537855 10202406.4 24755554.4 11538654.1 17097266.5 15087763.9 16427557.8 16240182.6 13365001.3 12623119.9 24338542.6 21063368.9 10649474.9 12502733.9 11132962.5 13266167 11783302 11287637.1 15811327.9 19243034.6 12023789.7 17208492.8 19010905.9 19283624.8 21860221.6 9214287.4 10053804 11164706.4 20777461.9 12499783.2 14758680.4 11007739.5 19317367.1 22284581.7 10039165.6 13326065.4 9907380.9 18177502.5 14507770.5 14878562.6 17241372.7 19609563.8 12971203.8 10413131.4 21420975.4 17078923.4 21826563.9 8050700.8 10320574.4 18980696.2 0 9404119.4 15057029.5 13006777.6 10680516.7 14328434.8 11046339.9 14728426.4 12075462.7 13623014.8 10637416.7 12134611.6 14922669.9 896.6314_37.2 - - - - - 896.6314 37.2 4 896.7954_66.2 4720555.9 3891118.2 5829047.8 5207432.2 5201469.2 6006124 5847141.5 5857173 7496579.7 6903466.4 6716946 6680541.8 6579042.2 7024315.1 6681518.5 6830788.7 5424386.8 6306863.7 7336902.7 5816338.1 6831755.7 6432789.6 5278383.9 7156063.6 6787758.1 5626257.2 5097960.4 5971374.7 6750525.9 7297193.4 5521623.8 5191436.4 7516489.4 6420942.5 7029892.7 7018064.1 7142282.8 6505430 6054060.6 5554662.5 6810862.7 6164813.7 6075199.9 4998485 6280727.9 6520450 5675659.1 5441619.2 5384436.9 5835433.1 3588574.4 3782820.4 4961795.7 9045112.5 6270133.3 6321651.5 6399712.1 6860831.2 6604021.9 5698049.4 5548223.6 5983481.3 6343377.2 6751219.2 6471278.3 7391335.4 5298321.3 6352301.2 6759756.4 7125664.9 6514309.1 6156688.1 6297901.4 6297899.7 4908531.3 4881693 6710909.2 6259126.3 5653274.7 6782305.9 5478558.1 6442473.4 7249004.7 6252504.5 6762610.3 4946898.8 6548953.5 6433685.8 5610846 6577851.9 6275050 5351106.3 6239561.8 6431193 6691652.9 5776015.4 6375411.7 5263144.7 5179494 3866676.4 4205991.1 10082648.8 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5019048 4822106.7 4013197.8 5492260 4854279 3824230.5 5104788 4743311.2 5876476.6 6195955.5 4116753.8 5001125.2 4835347.5 4745520.7 5716589 4174305.9 3928876.3 4380624.4 2357524.8 5456563.9 4913281.5 4994004.5 5337852.7 4914381.6 5191791.4 4363577.5 4785740.7 3504169.6 3958838.8 4349915.6 5237693 4446974.3 5295063.8 5009935.1 4426164.4 4966741.4 4422449.5 3965149.3 5503089.4 5502435.1 6973217.9 4738776.3 0 4818425.6 5327818.5 5396137.7 5153086.6 5801629.1 4645488.3 4798856 6555565.1 6117985.3 5692308.4 5035658.2 4116254.8 3766480.9 5540591.8 4931825.6 3824491.7 5553875.9 5160822 3378871.9 4672057.9 4633641.2 4583798.6 5405038.4 4574530.1 4637861.4 3879140.9 5347101.4 4795374.7 3476148.8 4990528.1 4772837.1 5330127.6 5451973.9 3552584.8 2963593.5 0 3726067.9 3775874.1 5275669 4095397 5250530.5 4989037.9 5028964.4 3432521.1 5051327 4499039.1 5193818.1 4525424.7 897.3981_55.7 C07740;C12183 Disopyramide phosphate;Obliquine 2M+Na;2M+H Multiple NA;NA 897.3981 55.7 4;4 897.4873_44.7 3900910 4956840.1 6216460.2 2832710.3 4067155.9 0 0 2757852.6 0 0 3912457.8 0 3881516.5 0 2265046.4 2530343.7 3705260.8 3782902.7 0 3201282.2 0 0 0 242235.2 3700639.3 6018293.7 2315690 3052580 0 2879741.4 3055364.6 2061773.9 4736927.1 4029268.1 0 0 2602200.7 0 0 3351456 0 0 0 3924443.1 0 7381390.1 5583457.9 0 3505610.4 0 2525886 1747705.9 2708382.9 0 1789613.5 3611999 0 0 0 0 0 0 4010672.7 0 0 3756721.9 2509898.8 5168965.9 0 3414157.7 0 0 3718026.7 0 0 0 2281430.8 0 0 3170179.1 0 0 0 0 0 0 0 0 0 0 1805552.1 0 5139966.3 0 5148838.6 3666777.9 0 3479043.7 3372695 0 3582655.6 3019361.9 5278393.2 3304852.8 0 0 3216099.8 2586984.3 2945385.2 0 0 0 0 0 0 0 0 0 0 0 0 0 2050988.4 0 0 0 0 2809935.6 0 0 0 0 0 0 0 4027495.9 0 0 4054226.9 0 4820296.3 0 2136892.5 0 0 0 7457616.7 0 1355195.8 0 0 0 0 0 0 0 0 8025884.1 2005921.4 0 0 0 2129748.7 5822612.4 0 0 3128104.6 3733612.6 0 0 3158906.2 0 0 0 4301967 0 2679754.2 0 0 0 0 0 3034924.2 0 0 0 0 4219484.4 3271907.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2384214.2 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19523773.6 14723815 20934686.2 17204024.1 17407020.7 13461813.7 19657521.7 17659078.9 13510233.3 16923557 18931611.7 16566248.9 16908743.6 18314255.1 18938684.8 11130484.1 12856460.2 14497840.6 20305065.2 16156929.5 18808521.2 20144552.1 17717128.3 27265155.5 11727513.5 14252030.5 15987081.4 15519289.3 10606295.8 14817119.4 10031065.7 16692486.4 11153882.8 14724670.9 15735730.6 12798883.2 13297858.9 14870738.6 12579922.2 11965084.9 9374693 8512386.5 11297957.6 11049262.3 15540498.3 18742962.8 13604014.8 17347037 13737642.7 18780330.6 18591078 13258291.9 14585178 20397843.8 18341790.7 23817669.9 16226686 15571293.8 12964328.7 14286560.1 15798799.2 15137759.4 20405550.1 12460193.4 9824048.3 19215400.7 15470355.9 22281505.7 11589818.9 14402428.5 11688065.9 17301762.4 15836635.7 20042211 13701621.6 11248110 12071600.9 13448879.9 0 12315519.4 10684594.6 12245363.9 18729989.4 14166943.1 11998064.6 13714660.2 24003253.9 12769571.8 14804523.4 15664776 7791474.7 13205880.5 5420998.5 13613283.6 13108592.4 11686362.2 12695933.7 9850731.5 12131098.8 9197775.1 14257271.8 17276740.2 16174142.7 14113912.1 11643507 15031951.8 18684521.7 15939299.4 11614925.8 14225946.6 16175961.5 15694976.1 21683921.6 16536343.8 11403806.8 10039346.4 19199162 14858578.6 20734335.3 17546681.6 20139114.8 18098415.2 17562778.5 15636572.3 18483397.7 17802195.3 17863133.5 21309990.8 15910719.2 20172022.7 19296340.3 14180021.4 15232803.2 17625368 15209632.2 17763778.6 14701414.2 16778766.9 14313535.6 8085807.4 10286114 12781690.9 10265014.7 13789076.8 15984938.6 21098179.6 17389664.2 21056783 14465047.3 13940992.5 18949068 18031521.2 21291265 11621204.9 21745450.4 13829945 21547320.6 14677366.1 17123662.9 16764208.6 16072898.5 13801158.4 21138354.2 11713157.6 13610739.6 16328673.9 19594388.9 21093043.5 17418393.7 15418243.4 14783665.2 18715231.9 13178554 10340790.4 11685266.9 0 16442371.5 12010810.5 17331103.7 11999704.1 15988423.5 13882796.6 13972074 13862295.9 9564710.5 8317365.2 7968618.5 16006992.4 900.3568_56.1 - - - - - 900.3568 56.1 4 900.5663_28.4 3494609.5 0 0 0 3341804 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2385316.1 8271186.2 0 0 0 0 0 0 6698502.3 7364073.9 5318758.5 3177841.2 0 0 0 0 0 0 0 0 0 4099166.7 2858568 0 4135321.7 4453714.6 3600911.6 4625982.3 4283925 0 0 0 0 0 0 5115878.9 3862247.7 2336733.3 3539007.9 0 4207296.9 2444296.4 997704.1 2587324.2 4318472.4 2436481.1 3667170.7 0 0 3286967.8 3067596.8 0 8212426.9 1996648.6 4689903.6 0 0 0 2784209.8 3960947.7 0 0 2743190.1 0 5023104.9 3934717.3 3456174.6 3284781.7 3270334.8 2927758.8 3565286.4 4387202.6 5575368.7 3632451.7 4150889.6 4648337.6 4915838.9 0 0 0 0 0 0 0 2267000 3745626.6 4055834.8 5763965.5 4919103.7 3138676 4486469.4 4149302.8 3709155.7 4657089.3 3520603.3 4980812.5 2884286.7 2397410.9 3351341.8 3964129.6 3846184.8 2279819.5 3419091.6 4761672.2 0 5105238 6024514.3 0 3666017.6 3320102.9 4682216.1 1854341.7 0 4763501.7 3739927.4 3668689 3239248.4 3620045.1 0 2405076.1 10551051.6 3584768.1 4227403.4 3321238.9 3471277.4 3653005.6 854447.5 0 0 0 0 0 0 0 0 0 0 2549749.3 6075050.6 0 0 0 0 0 2856891 0 0 0 4259290.9 0 3451186.5 0 2919170.6 0 0 0 0 6447210.3 0 2105622.9 3343675.6 0 0 0 2781720 4908878.7 0 3258915.8 0 2170771.1 8219854.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7010065.3 0 0 4492127.4 0 0 0 0 0 0 2128491.7 3571640.7 0 3520148.8 0 0 0 0 0 1747606.4 7697670.4 0 0 3213853.1 3691498.4 3256544.2 2685091.6 3593484.5 3672289.5 0 3603312.6 0 2830595.7 0 2361383.2 2964783.4 3373054 0 0 0 0 0 900.5663_28.4 C07652;C13848 Mifepristone;RU-486;UK 78282 2M+ACN+H;2M+ACN+H Multiple InChIKey=VKHAHZOOUSRJNA-GCNJZUOMSA-N;NA 900.5663 28.4 4;4 900.6623_37.8 12127419.6 9419338.3 13279487 12391433.1 9858775.5 19311742.5 13457566.5 13922486.2 18117645.1 18606206.2 13770831.4 10994325.8 11797330.7 15444005.8 16998621.5 9946569.4 16101874 13173379.1 18836283.7 14162201.9 18349876.3 23379194.8 12231776.7 9047951.2 15776389.1 13719385.1 13813776.4 24156212.5 21673681.8 12479897.1 15827515.6 13558291.3 13000695 15195926.9 12558677.5 13007582.7 14543552.1 17779131.4 11913555.7 16951250.9 19110910.2 12042453.9 17610504.2 16243974.9 17518479.2 19814719.5 11208483.9 13285983.1 12752376.2 13174390.6 14668256.8 12215579 10806753.8 10389317.3 17373265.9 15498560.4 14632082.2 15909578.1 7454657.3 14440446.4 20196113.5 18602239.4 18263197.7 15944617.1 16717458.2 9300587.6 11854818.7 12953274.7 12186845.1 15778472.5 17403743.2 16642405.4 15156282.4 13966664.7 11275493.8 14759533.4 17813080.3 15573090.5 14202051 13854858.1 25361024.5 15359564.7 11972043.5 10030128.5 12523368.9 18917705.2 17693656.8 15133841.5 12652170.5 17004853.8 10222860.9 15518888.4 12618688.7 15206605.6 9927015.8 19679622.8 18347613.8 12307005.3 14804424.4 13098319.3 14137159.8 11933707.6 13119313.1 15371632.1 20132641.3 15489593 12192146.8 13058919 15830422.8 15446710.4 14522896.1 12306779.5 23005905.7 10677510.9 11645391.2 9585832.9 13442967.2 19405598.1 16265657.8 18291811.5 17979078.5 17302326.3 17968973.5 11993915.6 13186549.3 9561820.2 7185060.5 15780955.8 15708702.7 18779533.9 17605346.7 19215023.3 15047936.5 21790412.7 13066022.3 16465881.9 14631937.8 0 19129453.2 13702587.5 13894449.2 16599378.4 18158150.1 17218329.7 11816168.8 11129507.8 11981860.7 13572804.2 9550323.9 12118454.2 13707745.8 13724099.3 0 11291720.7 10534099.6 16201316.4 13369621.1 13566293.7 15973412.6 9845755 17025159.2 16161589.5 17701460.3 15494756.5 14995103.4 18025167.8 16537865.3 12080282.3 16672597.7 15515821 16665918.6 13829751.1 20571194.9 11190621.5 12073280.8 11468882.5 10737250.8 14619246.2 18909270.8 18454097.9 19483303.7 18777038.5 10047002.3 10745020 20619436.4 13885670.1 16001189.3 14904397 9071674.3 15505840.1 11236422.9 21284282.6 0 21159393.9 19404428.9 13872680.6 13635379.6 11279553.4 16047392.3 16098449.2 13318635.1 10271950.7 16751458.2 16908583.5 17610313.8 16031070.4 13263062.1 14924722.5 16213523.8 18175984.5 16599580.4 20831327.9 16593147 14974270.5 11860915.4 10915982.7 18610097.1 17038666.8 15382084.3 14574097.9 10472427.1 15551971.9 9263496.6 12367814.7 17234833.1 21846427.6 20816550 17796701.3 13409404.5 13118852.8 18221426 19508139.1 11319220.6 14458729.8 0 17765686.8 15444933.1 13202342.6 23275083.8 19264087.6 14426224 13960262.3 13612588.1 10692497.7 8939145 14227535.4 12189995 900.6623_37.8 C15952 Thermocryptoxanthin-11 M+NH4 Unique NA 900.6623 37.8 4 901.393_54.2 3199151.1 0 0 0 6523839.5 0 2927590.2 0 4023316.7 0 0 0 0 5375897.8 0 1364293.7 3467533.8 0 0 1367475.5 0 4658131.3 4073685.2 4273327.2 0 0 6744740.5 0 0 0 4212710.4 0 0 8563458.3 2455034.6 0 1953581.7 4642647.8 0 0 1443737.8 0 0 9137803.5 0 0 0 0 0 0 0 0 3293904.8 0 0 0 0 5756918.8 0 0 0 0 0 2268659.9 0 0 0 5239116.9 0 0 0 0 0 6877932.1 0 0 0 9123829.5 1625347.6 5862302.6 0 6490108 2305488.6 0 0 2243586.8 1278436 5458090.1 4868378 0 2483116.5 0 0 0 0 0 0 0 0 0 0 4055943.2 0 0 0 2849150.5 9753932.8 0 0 0 0 0 0 0 0 0 0 0 6865785.1 0 0 0 0 0 0 2692561.4 0 0 0 0 2592543.9 0 0 0 3924824.8 0 0 0 2858567.9 0 0 0 0 2124449.9 0 6378648.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 820397.5 0 0 4127750.1 0 0 0 0 0 0 0 0 0 3930335.4 2553614.3 0 7790691.7 0 0 2623079 0 0 0 0 0 0 0 2736032.1 0 0 0 6530654.4 0 0 0 0 5176392.5 0 0 0 0 5828293.6 3874138.5 2564654.3 0 0 0 1852455.9 0 5432270.8 4777469.7 0 0 0 0 0 0 0 0 0 1926762.5 0 0 0 1991586.8 0 0 0 0 0 0 0 0 3222074.8 0 6634270.4 0 0 1887110 0 0 0 4888586.2 901.393_54.2 C00353;C06089;C11356;C11901;C11902;C14127;C19815;C19836 Geranylgeranyl diphosphate;Geranylgeranyl pyrophosphate;all-trans-Geranylgeranyl diphosphate;all-trans-Geranylgeranyl pyrophosphate;(2E6E10E)-371115-Tetramethylhexadeca-261014-tetraen-1-yl diphosphate;ent-Copalyl diphosphate;(-)-Copalyl diphosphate;transtranscis-Geranylgeranyl diphosphate;transtranscis-Geranylgeranyl pyrophosphate;Geranylneryl diphosphate;2-cis6-trans10-trans-Geranylgeranyl diphosphate;Copalyl diphosphate;()-Copalyl diphosphate;Labdadienyl diphosphate;9alpha-Copalyl diphosphate;syn-Copalyl diphosphate;Acotiamide;MZ-338;Terpentedienyl diphosphate;Halima-5(6)13-dien-15-yl diphosphate;Tuberculosinyl diphosphate 2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H;2M+H Multiple InChIKey=OINNEUNVOZHBOX-QIRCYJPOSA-N;NA;NA;NA;NA;NA;NA;NA 901.393 54.2 4;4;4;4;4;4;4;4 901.4304_52.9 0 6041307.9 1738479 4114072.1 0 0 0 0 0 0 2215428.7 0 0 0 0 0 0 0 547655.2 0 0 0 0 0 1547624.9 5034853.4 4835979.4 3008979.3 4285856.5 4197871 0 1616946.3 1502029.9 0 0 0 0 1628481.9 2246700.9 0 0 0 1163327.7 0 0 1167685.6 1808620.2 0 2888868.2 811673.3 6378280.5 3549579.7 1126291.3 7579973.9 918367.3 1057430.9 2597039.1 0 2112401.2 0 1430259.6 0 3119192.8 0 0 2237015.6 2281759.4 2066026.3 5984664.3 0 0 1631137.5 0 3215912.7 3132337.9 5790048.3 1641105.3 0 0 2318602.4 1328896.1 0 0 0 0 0 775606.7 0 0 2314991.8 0 250265.9 3979043.4 0 4064249.8 2329318.4 2241423.3 1892278.8 3387599 5204592.5 4893163.9 3384801.7 3821132 3062801.9 0 1174517.4 1924272.2 3112676.1 0 1699497.6 8251898 0 7733204.5 2329323.1 0 0 1548852.2 1366635.6 0 1355543.6 0 1515094.2 0 4058396 0 0 0 0 0 1540263.5 0 1997395.6 2160910.8 2810910.2 1394974.2 1914107.5 1336269.4 0 0 0 3311033.3 1273303.7 1384941.8 0 3473968.8 0 5784832.1 5788637.8 4103213.8 6091993 4591544.7 2191574.1 2336423.2 0 4107758.7 0 0 3148658 1388463.6 2751946.1 4916372.4 1098364.7 923690.6 1638157.2 1057557.4 2023322.1 518804.4 0 2779304.1 1302188.7 1414314.1 0 2180083.5 6543604.5 3706262 0 0 1990258.5 0 3914760.9 2639151.8 1831283.3 1171188.3 0 2148854.6 3100106.1 1938399.1 2384719.5 2327502.9 1431750.6 2623794.6 2669262.4 0 1341478.2 1947950.1 0 9074466.5 4934329.9 5912487 7228313.5 4039732.7 5461079.6 2320168.8 1987480.7 2335878.3 1569038 1795317.3 0 3863205 0 2669142.2 1606872.4 3481223.8 0 0 5382252.2 2631240.8 0 1546028.5 2002468.6 2137827.8 1948841.1 5482594 5245902.3 658504.7 579274.3 2059295.7 1329041 630778 0 1288004.6 4038268.7 799558.8 805460.2 0 0 3105674.8 0 0 1674301.5 1678667.2 1777083.3 0 4821098 5319860.8 6255772.5 1748809 901.4304_52.9 C02828;C06503;C10357;C20008 D-Phe-Pro-Arg-CH2Cl;Hydrogenobyrinate ac diamide;Hydrogenobyrinate diamide;Hydrogenobyrinic acid ac-diamide;Parsonsine;Hoffmanniolide 2M+H;M+Na;2M+Na;M+Na Multiple NA;NA;NA;NA 901.4304 52.9 4;4;4;4 901.52_44.4 5212231.5 1883241.1 3077132.6 2634271.9 3874900.1 2269104.9 3364880.2 3317031.8 1686931.2 2374019.4 4036227.8 2435858.8 1940647.7 0 2804862.7 1064940.3 1906216.2 800756.7 1595837.3 1161326.4 2765178.2 1401276.1 3760686.8 1419855.7 2227703.5 3114405.6 2254762.6 1865851.9 1696990.1 0 3044707 2876374.6 5905012.1 2759156 0 4335476.6 1542427 1950138 0 1619366.5 1996780.8 1302805 3240505.1 0 2374371.8 2983850.6 0 0 3080907.9 2239280.6 3089878 2818504 3472476.5 2556041.5 3208231.4 2246078.5 1689030.1 0 3585122.6 1952065.4 0 0 2458605.2 1234982.9 0 3067904.4 2008781.2 3130326.1 3006212.8 3920142.2 0 893043.2 2531161.6 2985255.4 2771824.4 1997693.5 1581043.4 1960742.1 1609672.6 621799.8 4536619.4 1339014.3 1126520.8 2168935.8 1843755.5 2072605.8 3627273.3 2571861.9 1858138.1 4486809.9 1624394.3 4239770.3 5230747.6 2059510.2 4588853 1829494.8 1637117.9 3296770.2 2645279.8 2289992.8 2907615.7 3415336.7 2983170 1215392 2693125.6 2464013.7 2792842.6 1932480.1 2135140.1 1449571.8 1304257.4 0 0 2066549.5 1436593.7 0 0 1589140.3 0 0 3255890.3 0 1587445.4 3083557.3 1556112.7 2857200.1 0 2850447.8 2273772.9 2667527.1 2179088.5 3193934.7 7558523.5 0 2226722 0 3415553.4 0 2226524.2 0 0 1499315 3548903.4 2923565.4 0 0 2457960.7 2255221.4 2264019.7 2491163 2254741.7 2177728.6 2267905 2173232.2 0 0 2004851 2053134.7 2532983.9 0 0 0 2012982.8 3255968.7 0 0 3354861.3 1674491.6 0 2759775.3 2120664.2 1762210.5 0 2817564.6 3449109.1 1260199.1 2233790.7 0 7741299.9 0 1731230.9 0 3688820.9 2476988.6 2161424 0 0 1767900.9 0 0 2348706.7 1560805.3 2017448.4 2126183.9 2509492.2 0 1304953.6 1894880.8 1981239.5 2548239.1 3233209.8 2777648 971379.7 0 1410132.3 0 1912828 1689846.7 2661694.6 3934804.3 3066064 3732087.2 0 2631076.2 1908669.4 1725172.6 1798782.9 0 4056226.2 0 1407708.4 3079758.2 2161817.4 2589917.4 2487827.2 0 2522280.3 5072931 874441.6 0 0 3438807.4 0 1407506.8 0 3267949.2 0 0 2570814.9 860622.2 0 0 5020241.3 3380085.3 2772327.9 2550693.5 1515456.5 901.52_44.4 - - - - - 901.52 44.4 4 901.6685_38 3210590.7 3479318.1 4223928.7 4319197.8 4699137.5 6238649 4454931.8 5459713.3 7165522.8 3751828.6 0 3512580.4 4089385.2 5877796.7 5757896.3 2093748.5 3873196 4754053.7 7659161 4115601.4 4652396.8 7794329 4071969.1 5358646 6355476.6 4596618.6 4668818 6725618 6906466.3 5217872.1 3847570 5827363.1 9387492.8 3416283.7 4926061.7 0 5147773 6383438.6 5534790.2 4888761.3 4997395.6 3719852.6 7040081.4 2822672 5141664.6 5261919.2 2408388.7 4850987.4 4992248.1 5014215.8 3165321.8 5420347 3821911.5 2975635.9 5854768.6 5061815.5 3953142.6 4765044.3 3196481.8 5006201.1 6347873.8 6519753.1 4242736.3 3453459.1 5791448.5 3323250.4 5144385.3 3314662.7 3245726 4346966.6 6834150.6 4430451 4360574.6 4305227 5201184.9 4390080.4 5557306.3 5592965 8141964.5 3170409.6 5924667.9 3183955.9 0 3117545.8 4554177.3 6270314.9 5224557 2826432.2 5492484.5 4459051.3 4697290.2 6533437.8 6141593.7 3636665.4 3310817.8 9930492.8 4423584.1 4634270.2 4884523.8 4420269.7 3934392.5 5394115.7 4461069.8 3841057.5 5555092.2 5519716.5 4275211.5 8199307.4 5504953.6 3925061.3 5948289 7620251.9 6424999.3 3414441.9 3812704.6 4330014.6 3517911.8 5068320 7154978.5 4549790.6 8518828.6 5387614.3 6408906.9 5317897.2 2510403.6 4830407.5 2567924.1 6401753.1 3666481.2 4805149.3 5761062.1 5520288.9 4520549.3 5603316.4 6052373 5047150.6 3455858.3 0 4565340.9 4134677.1 3857036.2 6157969.9 7462782.3 4927285.9 3206233.1 3200196 4336072.6 3615985.1 3051600.2 2689050 4042814.5 4612247 0 4221554.8 3227698.4 4273452.5 4540384.9 4662154.5 4504644.6 4068035.9 5728947.9 4895080 7879540.1 4139923.6 4244675.6 6271351.8 3724525.9 3802936 6151140.6 8536441.1 4215359.3 5019058.2 5616970 5055924.1 5661143 3743251.3 7171094.3 4925714.4 4479552.9 4523028.4 5607135.1 4999272.1 3339686.4 3883781.5 6274545.8 5667132.6 4909117.5 4670941.2 4921255.3 5382118.4 4326827.5 5434048.5 11199619.2 6002870.2 4342124.5 4742642.3 3530499.6 3119318.3 4183136.7 2975518.7 4940678.6 4259777.1 2879848.7 4011826.1 4023483.9 4962775.7 3871326.5 4989060.9 5323623.8 7172699.7 5253004 4964431.3 4542773.4 8263582.1 7197905.2 3039357.2 6092008.4 4195916.1 4376093.6 5109590.2 3627000.3 3683094.6 4770763.3 4071089.9 4658785.7 7875070.8 5926173.9 5832990.7 3727282.3 5382801.3 3804657.1 7097620.5 3866103.5 4544742.2 0 2713409.4 5057009.6 5689288 7055291 6479667.5 4327957.1 8835569.8 4282221.9 5965310.3 5306405.5 4802708.9 5248524 901.6685_38 - - - - - 901.6685 38 4 901.8109_65.5 2590885.7 7461855 4067481.7 6779319.5 8690917.3 4367087.9 3627024.3 4309478.8 4883922.1 4898802.9 4625758.2 4693298.8 3789239.6 5440865.3 4606748.5 4973298.5 4026883.3 4560469 5903727.3 4612839.1 5993291.4 4435260.5 3572927 4458554.2 4862176.8 4289103.1 7863530.5 9473872.2 4586518.9 4865350.4 5033338.3 3564205.8 5940410.7 5381779.8 5390854.3 5182939.5 5347654.9 4463407.2 4273674.5 4792567.8 5727259.6 4884291.8 5275573.1 3334400.5 4623027.3 4210305 3747424 3646230.7 7394856 4414181.8 1973401.7 3055570.6 3589386.6 11815570 6897200.3 4600143.9 6140577.5 4870984.5 4299322.7 5406183.4 4444319.5 4164739.8 4051851.5 4227874.8 3846902.5 4850866.2 3902258.9 4155522.2 7470335.5 4788160.5 6862746.9 4548828.3 4174176.6 4491064.3 5102055.3 3409104.3 4398552.4 6245040.1 3870954.6 4515750.6 4192963.7 4207184.5 4699403.8 6596112 4264786.6 5785605.1 4774091.3 4401038.5 4198856.3 4242053.8 6069357.2 4288997.4 4151350.8 4289720.4 7163163.2 3956691.5 6651413.8 5333505.4 5467121.9 3241871.5 5331430.1 3635935.5 7116547.8 9023451.9 8218876 3993881.8 4724816.2 4952403.7 4246585.6 4274243.4 5938662.4 6106109.8 4638347.3 3953251.2 4300783.9 4385110.4 7036203.2 4635249.8 4244614.5 4581596 3548693.2 4905190.8 4552315.8 5625687.6 8178658.1 4464753.8 3279484.2 3968049.7 4189241.2 3930241.9 4192937.5 4832925.9 4230488.4 4744683.5 6360630.9 4273949.1 4581406.9 1878886.5 4432191.2 5351534.8 4037458.4 4992949.6 3605037.8 3866737.2 6859419.1 4247446 3820746.4 7930479.7 7098238.5 4364364.9 5069262.7 5565241.4 4229158 4880813.4 3869402.6 5317292.1 4419711.2 5914887.2 3846912.8 4473496 4445056.7 4372069.7 4231162.4 4959899.2 5408297.8 8203694 4735482.2 4729862.4 5141180.8 3973489.4 4595246.5 4950975.3 4591028.4 5587776 4217063 5714100.1 4425618.2 4476286.1 4817405.8 4520550.1 4868988.3 4860636.8 4523337.7 3964383.5 4051286.7 4374374.4 4068018.8 4998835.6 4196511.1 4441320.4 4263657 4214845.9 4156449.3 4037801.9 4729425.4 6966952.7 4369980.8 13308074 7317308.6 5804274.7 3679644.7 10633078 4700551.5 4194081.6 4712485.1 4761673.3 8107731.5 4600600.5 4476160.8 4820329.4 4642469.5 6321360.9 4466935 4254942.6 4372892.1 4167071.4 4584931.4 4585013.9 4633642.7 4638869.9 4725284.8 4311085.4 3244947.7 5082289.7 8113012.9 4112974.8 6256480.7 4123510.7 4146585.3 4791307.7 6525938.9 6675525.7 4714078.7 4514615.4 2066936.6 5135307.9 4609389.4 4336822.1 5683638.6 7156995.1 4310943.1 3977095 4608165.4 3946399.8 7082013.3 3299145 3449964.4 901.8109_65.5 C16895 Plakinamine B 2M+H Unique NA 901.8109 65.5 4 902.3505_57.2 18586671.2 20050806.9 23648246.7 17307221 31379808.5 35837675.9 20305943.1 18333071.3 32974063.8 20692324.7 31794273.5 42798839.5 33324084.3 29953848.4 26127721.3 17633267.9 24029944.9 22074055.7 41440016 23705492.9 30074323.7 20607048.2 21628439.9 26894365.9 29362867.7 18228489.3 12477282.2 30513682.9 31798611.2 32289061.1 27215352.6 20692662.4 39544808 30183855.7 20287418 15664606.8 18003264.7 26089101.4 29879356.7 33449966 24854113.2 19768558.8 21338489.9 19453625.8 24712568.7 35433799.9 12371575.2 22082956.1 17878904.2 22374270.1 22516188.2 27206237.9 19462755.6 15706827.5 21796848 31364313.8 24027518.3 33625446.3 19278845.4 29714488.5 32335261.8 29044743.3 19095382.9 18389189 23449141.5 24072798.7 32789488.3 26705743.7 33365717 30088236.2 32273786 20829229 32511857 15291653.4 27350563.3 19332661 34126773.7 41265086.1 16593425.8 11111666.2 16323682.4 27894776.5 27920678.4 26015281.2 16857153.9 23087252.5 17427463.3 24994372.3 31479545.4 16988647.7 24073453.8 28069117.7 30133893 29265048.1 19802558.8 30512694 41266532.3 21318093.9 16286139.9 16669548.2 17933985.5 11396919.1 18974628.8 32115283 30269121.2 34449191.2 25809103.7 27234655.3 22285187.1 31037408.1 26714891.6 27977477.2 35946340.4 30821952.2 34129512.6 27188864.8 30643880.8 14963578.6 13975775.3 17939820.9 24766111.1 9133442.2 33823776.3 19433265 20820341.9 31759951.5 46422202.7 19905926.6 19123825.8 29238045 28372848.6 35514264.8 23037652.6 26216209.6 23679824.1 30986837 24482808.8 0 27319402.8 22292803.3 20238102.3 20341164.2 19732578.3 28898985.1 19153952.9 28483034.5 28772602.6 24020552 16113217.8 16269666.8 12287540.4 0 20676356.2 25053810.9 32924873.2 17700736.4 22210878 32264492.5 10447181.7 24190188.7 29484921.5 26355301.9 30893191.1 25598937.7 27246914.6 28982536 23428586.2 20032418.2 15500271.7 18371575.4 24853284.9 17074832.8 34460875.3 25403391.6 20728733.2 38754403.8 21641545.8 32036269.8 16376214.7 38053790.8 36938255.9 22956950.3 25198842.7 32530665.8 27474933.9 0 32253153.6 8257261.5 28367738.1 27024526.9 25565595.4 19430181.8 36366571 30001099.4 29300705.3 26518924.7 29607430.5 19451106.1 15844164.6 25872739.6 20632511 12881562.3 18760436.6 31303621.1 20267725.8 39322971.8 25588618.8 32673476.3 32128235.5 15027368.5 37614690.3 27530682.7 36171914.6 31531513.1 27958749 20146551.6 30482717.7 21173640.7 24362416.2 31726099.7 24748499.1 24353747.4 16380364.7 19655952.2 19906682.5 38161535.8 29549094 34124961 26939691.7 22858241.6 27822526.4 21994559.1 21395773.7 21593097.9 0 29841767.7 27954615 25418600 27448622.7 26782456 26043839 28942933.2 10583740.3 15964942.9 16142312.1 23664085.2 11128271.3 902.3505_57.2 C10884 Sesartemin 2M+ACN+H Unique InChIKey=DHWUVPPRBIJJKS-UHFFFAOYNA-N 902.3505 57.2 4 902.5232_44.3 0 1690096.7 3868765.2 2385589.6 0 0 2535390.8 0 1181207.7 1751519 0 0 0 0 0 0 0 0 0 0 2211887.2 0 1671895.9 0 3259653.3 1870076.6 1440678.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3128569.1 4469773.4 0 0 1487147.5 4048079.5 0 1051693.2 1266851 0 2733088.2 0 0 0 3400386.5 0 0 2434991.8 0 2113305.6 2810019.8 1724206.7 0 0 1450252.9 2703468.1 1224288.3 1385414.4 1650345.7 1527268.3 0 0 2800882.5 0 0 3297524.7 0 0 0 0 0 2968431.4 0 1751575 0 3686310.2 2403020.8 0 4373110.7 968429.5 1997762.4 0 0 1577585.5 1172710 0 0 0 4245974.3 0 0 0 0 0 0 0 0 0 0 0 0 3195643.4 0 0 0 1498145 0 0 0 0 0 0 1432032.7 0 0 0 0 0 1790067.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2862799.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3854020.7 1343210.7 0 0 0 0 0 0 4345646.3 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 1582849.8 1209325.2 0 0 0 0 3806536.9 0 0 0 2828268.7 2446723.5 0 0 0 3433813.2 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 1612191.7 1154689.9 0 0 902.5232_44.3 - - - - - 902.5232 44.3 4 902.5742_43.4 0 0 0 0 0 2387497.5 9173792.1 0 0 0 0 1119056.5 2801759.6 2128174.4 0 3373227.6 2940708.8 2829759.5 0 4440821.1 0 9748508.7 2708554.5 5049428 752248.3 0 0 0 4274411.8 0 7696490.3 0 0 1544152.3 11305384 3780417.3 4139950.3 0 0 0 0 0 3267616.5 5109548.9 1745781.7 2310729.6 1790321 5973592.9 0 0 0 12292494 0 0 0 0 0 0 0 2276159.9 0 0 0 0 2836092.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3395893 0 1885534.8 0 0 0 0 0 0 0 0 0 0 3766487.8 0 0 0 0 0 0 0 0 0 0 1281205.8 0 0 0 0 7240464 0 0 0 0 0 0 4678421.2 0 0 0 0 1091522.6 0 0 0 0 7886164.1 0 1546312.8 2158169.1 0 0 0 0 0 0 0 0 0 3938005.2 0 0 0 1465099.1 1127224.4 0 0 0 0 0 16357688.4 0 0 0 0 0 0 4018826.1 3134532.8 0 1914320.6 4082338.8 0 3204019.9 1970739.4 0 0 0 0 0 0 2514515.6 0 0 0 0 0 2850834.6 0 0 0 0 0 3131871.1 0 0 0 0 0 0 0 3387254.7 4405320.3 0 0 0 4996741.5 0 0 9489362.9 0 0 0 0 0 8875616.9 5028495.2 0 0 4233416.5 0 0 0 0 7741382.8 0 0 0 0 0 0 1396132.1 0 0 0 4809257.4 6362146.8 0 0 4359222 5252246.1 0 0 8353355 605342.5 0 0 2204363.6 0 3852959.7 0 0 0 0 0 0 0 700388.7 902.5742_43.4 - - - - - 902.5742 43.4 4 902.8109_65.5 3193981 2035002 5618947.9 6102215.7 2741513.2 3994683.6 3835559.9 2282178.8 2583210.1 3892223.5 2410552.1 2620531.3 2471444 3266808.7 4664775.5 2482361.7 4097720.4 3504447.7 5560689.8 4926304.8 3768772.9 2414572 2249712.7 3194542.4 2617893 4074619.3 5529617.6 6183352 5473387.6 2737469.1 3269734.9 2891427.6 4900423.7 2651141.4 6697493.7 4864557.2 7826225 5031477.9 2503045.7 2488876.5 4870091.7 5208273.8 4443245.5 2103821.1 5493171.8 2467853.8 2561959.8 3001546.8 3512554.8 5629855.9 3413303.5 2941638.8 4313174.5 4275952.1 6549307.7 6765767.9 2802877.5 5037600.3 5393435.9 2622328.4 4796572.1 2259376.1 2310196.4 3227952.3 3121480.6 4094469.6 2318831.1 3119572.1 4156655.5 2065253.9 2680370.3 2774695.8 4393395 3790181.3 2686628.1 4292020.8 3735087.5 4115279.1 5146994.2 2542102.1 5204082.7 5174120.2 3068092 4727606.5 2236516.8 3286372.7 4007262.4 2605273.8 3128214.9 2188461 4201516.2 7174791.1 5927719.8 6294557 3338843 1807720.2 2226200.1 5146450.9 4864564.3 4311821.2 3006348.2 5202067.5 6501396.9 8449619.4 4280880.3 4532796.1 4711382 4873804.7 2460442.6 3701442.7 3925417.5 2679790.9 3506742.8 4924166.4 3205335.1 3357380 4058900.8 4935803.8 3497754.6 4217124.2 2970013.4 4175397.6 4494560.6 5900037.6 4796129.5 2319924.1 2030713.2 6240441.1 3348709.6 1848020.6 4343874.9 3023484.1 4145256.4 2926983.2 5481335 3001542.8 1831836.6 0 3559832.3 2998302.1 1804641.6 2215035.4 2868159.9 3991553.8 2843172.4 1714409.2 4018014.8 5740704.1 3663216.4 5695209.4 5570225.2 6045375.3 2408579.2 3810821.5 2479229.1 2450330.2 4594708.3 2168983.2 2429472.5 2222830.8 3759453.3 3914920.6 4036384.1 4841513.5 4884430 4473126.5 5414748.7 5850551.4 4300385.2 2313275.4 4149087.7 2667072.3 3319529 4524456.5 5273396.7 4620950.7 6909314.7 3923401.1 3410414.1 5645760.9 6951215.6 3918746.7 5231413.2 3381971.4 2457722.2 3149192.7 3458541.9 3896889.1 2904977.9 2835576.9 3181134.6 2972511.7 2242078.7 1185389.9 4553478.6 1401990.9 4847572 6052980.7 4541857.7 2505551.1 4235533.6 5630923.4 3782888.3 4061371.1 5761221.6 6016669.5 2015871.6 1238979.5 2364149.9 5691777.3 5092880.8 2756086.4 3672930 5251885.1 6240455.8 4506016 6311694.1 4434054.6 1771686.5 4004567.7 3436220.3 2782428.5 4675438.1 4092862.4 5470673.4 3360714.2 3630403.6 3122563.5 4879836 2039910 4278545.9 5603212.1 5270587.3 2068930.3 2453757 5803199.9 2634126.5 5773217.1 5543568.2 2347106.6 1740358.5 4598687.9 4687807.3 4834602.7 4159089.3 2711131.9 2954363.1 902.8109_65.5 - - - - - 902.8109 65.5 4 903.3132_65.4 8144568 0 0 0 0 0 2365868.8 2001186.7 4017281.7 0 0 9172967.1 2007402.1 0 3387830 0 7176529.1 0 0 2700704.2 7542887.9 0 1651780.7 2808489.4 0 0 0 0 0 0 19369729.6 5930709.8 2432959.8 3143910.3 6727030.1 2709704.9 23696604.1 6005251.3 10413998.5 2387849.9 2810458.7 0 4259864.4 0 6045547.9 0 0 0 0 9056237 0 0 0 0 3436728.1 0 0 0 6792427.4 0 0 234492.5 0 0 2031371.7 1952515.2 0 11953328.7 0 1861280.7 3592510.3 0 1684172.6 0 0 0 0 149693.9 0 0 1964949.4 14342917.6 7856254.7 0 0 14391331.9 5898328.7 0 0 0 10023396.1 14296992.8 0 0 0 0 7186989.9 0 0 0 0 23430400.3 0 3949213.9 0 11149479.5 5497097.6 0 0 0 10254244.9 2635906.8 4138917.2 0 0 3501902.4 11294539.7 0 0 2928424 0 6432118.3 1619455.6 20645935.1 1201266.6 7792382.4 6691672.8 1463706.1 4596334 0 0 5111966.4 4887318.8 0 5025688.5 558640 4503461.9 0 1546266.8 4910063.9 9347859.9 2754134.5 9634044.3 0 0 13432998.1 0 0 0 0 864533.7 3259095.2 0 4651617.2 6713389.6 0 4074137.8 10605632.6 3514727.2 0 0 0 0 18147983.4 0 3705931 0 0 0 0 0 0 0 0 0 6951087.3 0 0 2822799.9 0 0 16888040 0 5606617.4 0 0 0 0 0 1547710.4 1109074.3 4894504.9 10586964.3 4215441.6 0 1126222.6 0 0 0 8309575.8 0 0 0 0 6053472.5 0 5913374.6 2096915.5 0 21134937.9 0 0 0 0 14692704 3397032.2 2864161.1 0 1869925.6 0 1903826 0 0 0 0 0 5110123.3 0 4144557.5 0 0 7829496.6 0 1428525.8 0 0 16455578.3 0 5157063.9 9543315 5640601.2 1562091.2 1354640.3 0 0 0 0 903.3132_65.4 C07468;C10270 Candesartan;Marchantin A 2M+Na;2M+Na Multiple InChIKey=HTQMVQVXFRQIKW-UHFFFAOYSA-N;NA 903.3132 65.4 4;4 903.4298_52.2 0 4257805.5 0 1700336.2 0 0 0 0 2726903 0 889137.7 0 0 0 0 0 0 0 0 6640336.8 0 0 0 0 0 3308481.4 3716687.2 2897981 0 0 14058431.4 0 1890215.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8451698.8 3256979.8 3824294.3 4714393.3 8444378 8852865 11295254.5 0 1357916.6 0 0 3466839.5 0 0 0 2369950.2 0 0 0 0 0 0 3192536.3 0 0 0 0 5018331.9 3963321.5 0 0 0 0 2872708 6719489.7 0 0 0 0 264152.5 0 0 2485419.9 0 0 1140185.3 0 5145988.7 0 2153644.2 4941497.3 3925001.7 4511559.4 6907025.3 2047284 3549801.4 0 0 0 0 854219 0 0 0 0 4975111.7 1212656.4 0 0 0 0 0 1552439.5 0 8905721.6 0 4555887.4 0 0 0 0 0 0 0 0 0 0 997371.3 0 0 0 1823247.4 0 1314957 0 0 0 1667088.4 0 2419438.7 6111292.6 9361891.1 15893186.7 6904214.6 1373862.5 0 0 2822680.4 0 6328060.5 0 2064336.1 6894994.3 0 2893100.8 0 0 1243111.4 2409644.2 0 1505969.1 4572280 1953017.7 0 0 0 0 0 0 2119756.6 1258899.5 0 0 3124344 0 0 2618713.7 0 0 1714395.1 0 1946439.8 3940888.4 0 0 1996620.1 0 0 0 7689949.6 7628481 5983637.8 0 8299347.9 3500681.3 3143299.7 0 0 0 2792448.8 0 2859949.4 0 3004449.8 1165838.8 0 1178563 0 816913.9 0 2063582.2 0 0 0 85113.3 6018883.6 6302077 0 0 2578675.2 5414249.5 0 0 5415465.2 6035849.8 0 0 0 0 0 1856699.3 0 0 0 1924527.4 0 5969441.7 8355097.7 5199063.3 0 903.4298_52.2 C00528;C11221 Glycopeptide;Formylmethionyl-leucyl-phenylalanine methyl ester;FMLP OMe M+Na;2M+H Multiple NA;InChIKey=KFKWRHQBZQICHA-UHFFFAOYSA-N 903.4298 52.2 4;4 904.3507_56 8997766.5 0 4984529.6 7149433.5 8657958.8 11549698.1 9122820.5 7774343.2 11476129.9 8156704.3 10183048.4 8001478.3 7781414 10556155.5 8475725.4 8453677.1 9460562.6 8369483.1 10396033 10352367.7 9577573.1 10475965.8 10162869.3 12271898.2 11139705.5 5855045.8 5058083.6 9272640.5 11914481.8 12645336.3 9802523.1 8628307.3 11064531.7 10044873.2 12092076.6 9473501.2 11874242 9076585.2 11075256 10882418.5 7080157.4 6834289.4 9061979.6 5837752.6 7614067.2 9769650.1 8430362.9 5565097.4 4687748.1 5262179.5 4430084.6 3951395.1 0 6431176.6 7559032 10673975.4 8179528.6 10243777.2 11161215.9 9748084.9 11047538 11966918 11315147.5 10246224.6 11091526 9933866.8 9956695.1 9328142.3 11474439.8 11501600.4 10410432.6 9837490 7529870.5 10567842.1 0 6009373.8 9394530.3 10816787.7 10711242.6 6315920.1 8534031.2 12041951.9 13489701.5 9553882.3 8030212.3 6545873 9880561.1 7893789 10426067.8 8726540 11226537.3 9143901.8 7996884.7 10246285.7 5967845.9 10288379.1 5243112.2 0 3746095 6534631.5 5293219.6 6646924.3 4464064.8 8185993.6 11652918.6 8959744.3 11605980.7 8849239.5 9914701.4 12305001.1 11310274.1 11177653.2 9495221 10350942 11309712.7 6126683.2 11342192.8 8548105.8 9844415.9 9323074.6 9306684.4 11782223.9 7545447.1 6625277.6 8681157 8996773.1 10755877 5429191.9 10382795.6 9738253.6 9098603.5 9907089.5 11519486.5 9943499.2 4762971.2 6343749.3 7624213.2 0 10733208.8 7518151.4 10502425.5 9426215.6 9405382.3 9264732.5 8124133.7 12978597 11527172.9 0 5522450.6 5497807.3 9382543.3 4103436.6 7502670.9 7926112.1 15388965.4 10539809.6 7595130.7 8165271.3 7751413.8 10830584.5 9014111.1 9336111.5 8996327.8 10051464.4 6871566.6 12903940 9443485.2 7746388.3 11105007.2 10904397.1 10169467 10515397.9 6124760 9069271.2 5308543.2 10465967.1 11542583.1 11855441 11518069.2 10222615.4 10873963.2 10012921.8 7143530.9 6374207.9 7354834.1 7019941.3 6529572.3 9466402.8 10480097.3 9297631.5 7251309.4 9711483.1 8085649.5 9813764.2 8385074.6 10353245.8 11222580.2 0 4779660 0 6766065.9 0 10907021.6 12041395.8 6106364 10904436.4 11275756.5 8989727.5 11375075.9 9099006.4 11095388.2 5706720.8 10869894 10066248.1 11197006.1 12681622.7 11251260.7 10879188.4 10290663.2 11709098.9 8462378.9 10860262.4 7409735.4 7585631.8 8354071.8 8239630.1 8951523.9 7784885.2 4701685.9 8079583.8 7038892.8 8360589.5 9514645.6 7352881.1 0 9782329.3 6515116.3 10276953.7 8637937.1 10110557.2 10473227.5 10520966.2 9014582.3 3952414.9 5202456.1 4607356.5 9517707.3 904.3507_56 - - - - - 904.3507 56 4 904.4855_50.9 2036823.4 0 4431118.7 4157040.8 1308461.2 0 1419201.1 3082290.6 0 15284202.5 1483184.6 2556170.6 1118069.9 1905522.1 1981246.2 1648455.3 3734336.7 3383346.5 8424330.7 2588025.7 1432852.7 2739718.9 1969947.8 1856770.6 2456780.5 3510983.8 4271194.1 0 4114821.4 0 2098677.2 1883420 2646435.4 1857740.2 0 3154398.3 0 2033164.4 1989365.6 2758047.8 1940884.4 0 3120083.2 2692080 1323017.4 1669506.2 2807824.5 1277688.1 3643475.4 3776119.4 4010960 0 0 0 2490135.7 1465152.4 0 0 0 0 0 0 3052690.8 2536226.6 0 0 0 1074550.3 0 0 0 0 0 0 0 0 0 0 0 2504523.9 0 0 0 2206159.6 2444629 0 1699793 2860003.3 0 11524804.5 0 2224533.3 0 0 1929058.6 0 1760600.3 0 0 4766495.7 0 0 1749965.6 0 0 4769546.3 0 0 1623893.4 10853540.6 0 0 0 0 0 0 1902083.6 0 2005008.4 1765529.2 1956876.9 0 0 2383657.5 0 0 0 2693971.5 0 9730908.3 2728713 0 0 0 0 0 2260242.7 0 3570264.6 0 1507449.1 3292233.2 2708078.8 1784152.2 0 0 0 0 0 1738396.4 0 2062316.6 3521817.9 8946182.3 0 1553020.4 1380946.1 1540920.3 0 1442657.1 0 0 5105731.3 4437384.4 0 0 0 1624650.3 0 10288130.2 3358652.7 0 0 0 3025030.3 1924259.5 0 1972237 0 0 0 1543013.5 0 0 0 0 0 0 0 1926555.5 1965670.5 1447402.7 0 0 0 0 0 5238441.3 0 0 0 0 0 5019454.6 0 0 0 0 0 0 575344.5 0 0 0 4126579.3 0 3977524 0 1265529.6 0 0 0 5064042.9 3909676.7 2643293.8 0 0 0 2952232.5 0 4084262.4 0 1577638.2 1342714.7 0 3378791.9 3001161.2 0 0 752009.2 2313699.3 0 1016455.2 4829745.6 4281781.6 1229275.5 3610536.1 904.4855_50.9 - - - - - 904.4855 50.9 4 904.5909_42.9 7581745.5 4552997 4964272.8 4412865.4 8988817.1 4044361.8 4833831.6 5975410.5 3910140.2 7163744.1 6863347.9 6106203.6 7243161.8 5525405.7 6003786.5 7731655.5 11995219 6228553.7 4946958.3 5553962.1 9690942.4 5243606.7 7638964.5 5712127.8 5686478.7 4194066.8 3327123.2 3442845.3 5153603.6 4658872.6 7474781.5 6540786.1 5642605.5 10648590.8 4992336.4 7095189 6726240.3 5825793 3475130.8 4516382.9 8423969.4 7644543.9 8818925 7415178.1 6671952.5 4045184.7 8191619.1 4445846.6 4019874.9 3946004.4 3898806 5033596.9 3409344.8 2758154.6 6844934.6 4807064.6 6037290.6 3675855.8 6011405.7 6577694.4 4627872.2 3768704.3 4626966.7 4368678.2 6439930.3 6565330.2 6301086.1 10417385.9 5616081.9 9208635.2 3802078.2 6625728.6 6460160.3 5983019.7 3802213.9 4016755 8042227.7 8832883.2 8722385.2 7356652.7 5897167 4564525.2 6798953.5 7237738.6 5588778.2 6771760.7 4921339.4 5378980.6 9704919.5 7294036.4 6788736.3 4643906.8 3532834.1 8931196 5015884.1 8845409.5 5744145.4 4034850.5 3967124.8 2952642.7 3842640.8 4196377 4357219.3 9699341.9 5971123.6 5100303.2 9128475.4 4836394.5 6790549 6028422.8 4473954.5 6904772.1 6552604.7 6917784.9 6073177.1 6097882.4 5471375.8 4005228.9 5562962.6 6246899.2 7427765.4 3751362.3 6369012.6 4795818.7 5679487.4 7087280.8 0 6562867.9 7266386.6 8676684.6 5916773.6 6991255.8 7121579.1 4344203.9 6177094 6577914.4 10297816 424968.4 6388041 9038134.1 6099300.1 7153222 8484470.6 6655389.9 4435069.5 5593026 2057001 2683835.8 3426286.4 3671155.8 4697633.8 6216157.1 3621700 8061553.1 4555660.1 6037265.8 6866461.9 7251047.2 4558686.7 7219543.4 6293486.8 5670743.9 6470503 6890561.7 3232749.5 3069653.9 10144436.7 7862290.8 2781711.2 8314448.6 9340166.9 2806232.7 4949288.2 4194132 3696082.6 6482942.9 8407222.6 6188438.7 6783068.9 6648233.5 2917380.3 8350819.3 6303596.2 6768236.4 7490826 4888528.1 5591218.7 3448363.7 6634615.7 5731206.8 6777723.2 6183092.2 5531946.5 5650056.2 7005231.2 6963277.8 0 4361381.4 2387805.8 2911171 3708173.7 4437169.6 7188998.2 6293665.6 4289729.1 4993866.8 8125211.1 7987259.7 6959230.7 5351905 5692766.6 6752606.2 4312881.6 6845929.6 7684930.2 6630175.4 8142347.3 7364530.9 7335664.5 3967748.3 9073578.7 8174540 3455553.6 2733552.3 7079161.6 5317756.1 5691572.8 6169681.6 7027514.5 6073179 6362937.2 4663659.1 6815028.1 9375254 573991.3 8830097.2 6562415.9 4457249.5 6024358.4 8372024.7 6316469.5 5004969.2 6842500.2 3747819.4 3671253.7 2328932.8 7386500.1 904.5909_42.9 - - - - - 904.5909 42.9 4 905.4267_52.5 0 4637850.5 2263535.6 2634463.1 0 0 0 1345057.5 5646623.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3689866.8 3183407.3 3872618.7 0 0 0 0 0 1435477.9 0 0 0 0 0 0 0 8775009.3 0 0 0 2467153.8 0 0 3453885.3 0 3288749.4 3443783.4 4705937.5 3705468.9 0 450951.2 0 0 830814.2 0 3547357.2 0 2167783.7 0 0 0 0 0 7245352.7 0 1235365.1 1614973.1 0 0 3817215.1 3716714.6 954769.8 0 0 0 0 6231530.6 0 0 0 0 0 0 0 0 0 0 3202828.5 0 4984967.4 0 1892167.1 3819827 4179718 6363465.1 5425610.7 2952675.9 3576188.2 0 0 0 1487734.2 0 0 2353467.4 0 931129.1 0 1745003.4 1432887.6 0 0 0 3102106.8 0 0 0 0 2961734.9 0 0 0 4987621.3 0 0 0 0 0 0 6599558.9 0 0 0 0 7747626.5 0 0 0 0 0 0 4742879 5331516.7 5522327.9 4715749.9 3669602.5 3533857.8 0 0 421248.3 0 2254382.4 0 909189.9 0 0 0 0 5529038.5 2959285.7 0 0 0 0 0 0 0 0 3899680 2520008.7 0 3819526 0 0 0 7008967.2 0 1982751.3 0 0 0 4386022.8 0 0 0 1993264.9 0 3048082.2 0 0 0 6814974.2 6698589.4 4315749.2 5125458.6 4669441.3 3185016.7 0 0 0 0 0 0 0 0 0 3238078.1 4557599 0 718246.1 0 0 0 1742564.2 4684190.4 0 5474054.5 4613986.2 3505547.9 0 0 0 0 0 0 0 4875374.1 0 0 0 0 0 0 0 1801602.3 0 594998.4 0 3040769.6 4941783.4 3973083.4 0 905.4267_52.5 C17439 Dihydrogeranylgeranyl diphosphate 2M+H Unique NA 905.4267 52.5 4 905.4671_52.4 0 0 0 0 0 0 346358 776113.2 0 0 0 0 0 0 2201916.6 906364.5 1458269.5 0 0 0 2489980.7 0 0 2529466.9 0 0 0 0 0 0 2579171.3 1107337.6 0 1183168.2 0 8144346.4 4923117 2480982.6 1402635.5 1769772.6 1914389.2 0 1283358.1 0 0 0 0 1752749.4 0 5343339.2 0 0 0 0 1740618.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 526620.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3945692.4 0 0 2120207.8 1645827.7 0 0 0 0 0 0 0 0 0 0 0 1754518.8 1978618.1 0 0 1186671.5 0 0 0 0 0 10128239.5 0 2717229.3 0 0 0 0 1340076.4 1223058.2 0 0 0 1391593.5 2147666.3 0 0 0 0 0 1542890.2 0 1229385.9 0 1469272.6 2654435.3 0 0 0 0 0 0 0 0 0 0 0 1122308.6 0 3473090.9 0 736742.7 0 0 1488969.6 0 0 7152741.7 0 0 2058477.7 955132.7 6693456.2 0 0 0 0 0 1782412.7 3575143.3 0 0 5678270.5 0 0 0 337989.9 595252.8 0 1424215.4 0 0 829752.8 0 0 1670679.8 3637432.8 1433381.4 0 2144488.4 0 0 0 0 0 0 0 0 4145755.3 5795864.7 0 0 0 1188477.2 1840607.7 0 0 0 0 0 961204.2 2523298.4 1882612.5 0 0 0 0 0 0 575070.3 0 0 2491253.3 0 2878006.9 0 2600584.4 1220305.3 0 0 3302441.7 0 0 0 1916500 0 9957548.7 0 0 0 0 905.4671_52.4 C02284;C06688;C11189 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;Hoechst 33342;Hoe 33342 M+2ACN+H;M+2ACN+H;2M+H Multiple InChIKey=LPLVUJXQOOQHMX-UHFFFAOYNA-N;InChIKey=JQXXHWHPUNPDRT-WLSIYKJHSA-N;NA 905.4671 52.4 4;4;4 905.5941_42.9 8282843.7 1859525.4 2516923.5 2491300.5 5975685.9 3486584.6 3779084.5 3735704.6 2703821.8 4384957.7 2906837.7 3391329.1 4373157.7 3587663.4 4119067.4 6601309.1 7022972.8 4413149.5 2569093.6 4318725.5 5826069.8 3231883.1 5566812.4 3707763.3 4337246.6 2669820.2 2559171 1807831.8 3404965.5 3335528.3 6263479.5 5023611.2 4261978.8 8115518.5 0 4790261.7 3766070 2993485 1763291.2 4029686.7 4425468.3 5051708.3 5867407.7 8709549.7 3966889.3 2694991 0 2921587.7 2618783.7 2439779.8 1852916.3 2794663.5 2327737 1933362.5 2742771.2 4076498.8 3587280.1 2437709 5130222.9 3363870.7 2305228.7 2568457.2 3353307.2 5661588.2 2283509.1 4943371.2 4738703.8 6444180.6 4124692.7 9832468.6 0 4755339.8 5254449.3 4159206.2 6905700.9 0 5237068.5 3758101.4 4757256.9 5884174.6 2651133.5 4243457.5 2422898.8 0 3135248.1 5779459.8 4172879.1 3289393.4 4300903 6526626 2714078.5 2015282.6 2025343.3 4630772.6 4540235 0 3031234.5 1947513.4 2165792.1 6318799.3 2595181.8 2772674.4 2663356.5 3804168.3 4317197.9 4295536.3 8793189.9 2896264.3 4196357.7 3704813.8 3147951.2 3101499.9 3650764.6 10901115.5 3221009 3241101.6 3186063.7 3229894.5 3106249.9 5798526.2 5676350.4 0 4586128.4 1633049.9 4431230.6 3895965.8 0 4326019.1 4129759.2 5286851.9 3607691.8 3637805.9 6872003 0 3274435.6 3777418.9 5708186.3 554713.1 3939125 4860348.5 4010880.2 3590345.4 4676010.3 4598581.6 3269300.4 3520489.3 0 2071243.6 0 0 0 2678669.8 1721956 4921260 2440763.5 3530944.3 3769087.6 4296947.6 2782871.6 3216079.6 5134336 3708746.6 5497487.4 3822878.9 0 0 6379475.1 6245450.9 1103868.3 4727824 7147538.3 1549818 2777528.2 1947817.2 2536220.2 3664812.5 4848109.9 4481634.7 4563374.4 3865100.5 1493263.8 4070727.9 4775595.1 4809540.6 3443142.3 3032695.1 2705644.4 0 4647345.1 4150650.1 5112331.2 4185421.5 3230318.7 9196155.9 3957985.6 4360102.7 0 0 0 0 2382941.1 2288720.3 3690355.6 3304758.9 6984818.3 3718516.3 4376017.4 5213664.2 4378320 3524017.6 3447812.5 3787511 2339407.3 3919670.7 5696937.6 6488943.3 3919071.8 6504072 4583979 2346204.6 0 4637525.8 2634287.1 2110413.6 3536142 3141243.1 4561632.2 10929996.8 5284376.6 3250827.5 4735456.3 2503200.8 4212102.7 5955790.7 420138 4701823.4 2697698.3 3594190.2 3728355.9 5960843 3533192.4 3461279.7 4553604.3 2250554.9 2415451.9 0 4440190.3 905.5941_42.9 - - - - - 905.5941 42.9 4 905.867_65.5 0 0 3337822.5 3136474.5 3290324.9 2920450.6 3640894.7 3211396.5 0 3552944.9 6014410.1 5159780 3460349.6 3761970 5626460.1 3573833.5 3304737.6 1941485.6 2593275.3 2989098 2993528.4 5051607.2 3944260.9 3198326.1 0 3501035 4954018.7 5420218.6 2192577.3 3399224.9 3541079.6 2838809.8 2166817.6 3124768.4 3330574.4 4048290.9 2624439.1 3163833.5 5234335.3 0 1610152.2 3361036.3 0 3367034.7 4057695.6 4653146.8 2312595.7 3174037.2 3649164.9 3885892.7 7261959.2 0 2689533.2 4194625.4 3505563.1 1855177.9 4151448.3 3724569.3 4986332.5 4040618.5 2328255.9 5015491.6 5635750.8 6170602.9 5030426.9 2518457.4 3338233.1 4747438.3 2881299.8 0 3121194.5 2927512.4 5309556 2957376.7 3650774 3130375.2 3015878.9 4125125.1 5848044 2491714.2 3156964.2 4622095.2 1368210 4167785.6 3706872.7 3381426.6 2092434.2 4629271.7 2819476.2 4803160.6 5205586.6 2596183 3218635.7 2880664.7 2454710.7 4163255.3 2618198.9 3224357.3 3573881.5 0 0 3891726.3 3869722 6401987 2080790.9 5278610.8 3691040 3929545.5 3111677.1 3295286.4 5514230.4 4561627.3 3616758.2 3976834.4 2988973.7 3380945.3 2038649.2 4635836.7 4733541.2 2195025.4 3448597.3 2785434.5 2924456 2422162.4 3463877.4 2722364.1 2745888.2 4364187.4 6033217.1 4519092.4 5177360.5 2291158 2426687.1 3042679.4 2106586 5350954 3976527.8 0 3587115.4 4766567.9 4115750.8 0 3737179.5 3733941.5 1789163.8 4889984.6 4195217.9 2921020.2 2873132.6 1924946.6 4341060.2 2255722.2 3967435.6 5864857.4 4195098.8 4420818.2 3336115.6 5672711.2 2672996.1 3265151.5 2934460.8 2597530.6 3500830.3 2722006.4 0 3192657 3499244.8 2282204.4 3395964.1 3794004.9 5228009.8 4237413.8 4467473.1 3399245.5 3083877.1 3899314.1 2221898.7 5299894.6 3135225.7 3729082.2 4677384.9 3851433.3 4052509.9 1757264.2 4619613.6 2902060.7 6131248.1 4100479.1 5911802.5 3163505.9 3529776.2 4737897.9 2684302.3 1327714.5 3065980.7 5461677.1 3538003 2971238.4 0 0 2156203.1 3956861.3 2927540.1 5602347.7 4587210.1 6311943.5 4503091.2 3981467.3 6133831.6 3348787.8 2932283.9 3648342.5 2671648.3 3270959.8 3942970.5 4374829.6 4220470.2 4466532.3 2722274.9 2371356.9 2397438 3508818.8 3209699.5 3202188.3 2811106.6 3409319.8 5239375.6 5611779.2 5126269.4 4576665.8 2516356.7 1588261.8 3067300.3 3811664.4 0 2514109.6 3968872.7 5463846 2722873.6 2312471 3885211.1 2825552.6 3554013.7 2658341.6 3018468.4 0 3124694.9 905.867_65.5 - - - - - 905.867 65.5 4 906.3908_55.9 8515412.3 6239857.4 7169621.6 7259791.8 9487150.6 10555317.4 5577571.2 9675354.1 11127367 9468902.5 13961632.2 11546087.9 10458529.4 8853737.1 9597847.3 10715259.7 10363816.6 8366293.2 11657526.8 8858234.5 11082819.3 10816654.3 9428796.6 13008296.5 10995887.1 8516975.8 8141188.6 9441116.6 11703059.3 11904884.9 10783300.2 9986282.5 11850260.1 8163692.6 11986404.2 8916323.9 11792428.5 11916534.4 8897039.9 10073387.2 11670922.8 9292541.9 9227175.9 12487297 12751223.5 16400648.9 9860124.6 9143617.4 6404507.7 8112507.9 7052349.5 7547446.4 10376482.6 9034882 10838930.2 10626661.2 10974788.4 10627639 15613870.1 12965431.3 10792427.8 13902253.6 9819996.1 10409350.8 14065100.5 11340887.5 7809668.7 14998050.7 11993495.2 11768467.1 10383710 8397781 10112678.1 10514428.2 9575417.3 7751182.6 12554015.9 11014871.8 7744624.9 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10679812.9 15053628 11110317.6 17210685.7 10247952.3 12100716.4 7549262.3 19170344.2 22441198.1 16702672.1 7958011.8 10128608.3 10369650 19286617.6 14575593.5 16681257.2 20914906 8510256.6 6644667.5 5721650.9 14066450.1 18979642.6 10494555.6 13584353.7 11464785.5 14495801.5 14148849.6 12901394.6 4490654.3 4317517.3 0 0 17603112.4 15348824 15089326 7662349.2 10065184.3 12314173.4 7562453.6 16048380.5 16713404.3 15763712.7 9194634.8 5078966.7 14986811.8 3672877.2 4790171.5 13539887.7 9364202.2 8367322.3 12351929.1 10059236.3 16819870.7 6413872.8 20556829.5 8317177.5 10076258.7 14073603.3 14175601.8 13905651.9 19254123.7 12295117.7 15550875.8 7118936.7 13738300.5 18754911.7 9716120 9204302.2 11847506.5 9799199.6 20748105.3 12842939.3 11552134.1 8516631.3 7499184.5 11096863.5 10879120.5 6884251.8 19740586.2 0 11835717.8 12045072.5 12813539.8 11702383.2 15988836.6 12971033.4 9991163.4 25199017.2 14515008.3 14372775.8 4312200.6 16578151.1 908.3868_56.1 - - - - - 908.3868 56.1 4 908.8292_65.6 12157925.6 10694952.4 12574740.5 11529736 12904924 10989793.5 10423064.2 11615577 11071117.6 11397665.9 11086259.2 12301106.5 11320324.3 11110388.8 11581621.2 11569983.6 11168449.2 10501046.2 11190223.8 10338749.2 12063334.2 11588490.9 10349966.6 11924787.8 10993105.7 11058999.4 11823041.9 12224593.9 12161454.3 10205009.5 11455525.2 9251284.5 11323126.5 11193919.2 10614153.8 12200460.6 11520773.8 11225294.9 10565818.8 13028361.9 14114906.1 11349877.1 12507645.9 14182136.9 14756322.6 13603311.1 14003717.2 12975164.1 11578263.3 12163599 14064217.3 11333953.1 12215137.4 12552005.6 13361375.6 11462899.7 14195195.1 11944565.1 10919953.3 9723432.5 12338268.9 10716123.1 11222867.4 12718884.5 12083107.8 13406131.5 9985504.4 11505792.9 13559204.9 13250804.2 11206842.7 11993068.5 11766034.6 10580898.8 12731108.3 12486123 12516246.7 12634063.7 10952533.3 13078092.9 12494840.8 10864285.5 14232729.7 12229285.4 10714476.5 11026660.4 11489670.1 13045856.1 12430510.4 10683290.2 10746662 12839443.6 11890440.3 9138276.9 12582223.3 10195699.1 11738113.5 11044223.3 11843072.6 11780155 10847559.1 10205673.9 10816086.4 10617916.4 11422910.4 11151351 13280885.1 12801925.1 11661090.9 12588551.9 11686794.2 11380743.8 12524002.1 12545900.8 11952363.8 12343230.9 12148863.1 11155090 12345563.6 12246015.4 11802472.7 13275697.6 10835523 11029237.9 14451090.2 9754384.4 11071997.3 13372540.6 12668560.5 11525638.7 12646531.9 10934886.8 11811399.1 11945032.2 14091197.6 12035778.9 12083809.4 0 11711109.8 15858592.9 10942554.3 12255077.8 10987254.2 11408185.1 11675370.9 10966306.6 12496262.2 12297195.2 10936803.9 11548202.5 12036365.4 10274293 9928684 11962519.7 10620970.8 8786675.3 12507757.9 11527981.2 13216171.6 13340291.8 10351166.4 10879192.5 12174680.8 13125091.1 12143457.2 12619983.4 13910874.8 13838853.3 11664319.1 11454365 12293209.8 12577379.3 11823374 12412526.3 10902273.7 12416596.1 13364620.1 12330423.3 11875015.2 11272037.8 12817723.4 13546859.4 11502187.5 13498855.2 11560404.4 10853570.4 12515724.3 14542879.1 13149257.8 11986925.2 12793904.6 12236746.6 12016999 10879145.6 10169934.6 11925982.4 11192552.4 11337417.4 10659416.3 11714362.2 11132296.8 11966509 12351810.6 9368462.6 12280231.3 12357598.9 10793141.6 11651864.1 11327624 14116236.9 11750364.9 12531745.1 12362683 11652531.6 13484702.8 11843741.1 14350310.6 11793185.9 12350205.5 12598529.9 13299655.9 11816782 11252248.3 11835838.7 12156841.4 12608478.9 10416161.4 11903454.5 12710845.1 12827694.1 12754962.5 12110105.3 11806714.6 11744423.4 0 13971805 11953284 9950280.9 12402632.4 13133428.2 11526634.8 10152627.8 12336049.1 10871217.3 10249529.3 8909024.6 11494205.2 908.8292_65.6 - - - - - 908.8292 65.6 4 909.3782_55.4 0 3746350.2 3387644.7 3094328.2 0 0 0 1149025.7 0 0 0 18342061.1 0 7924714.6 0 0 0 4404078.4 7271135.5 0 6408926.3 0 0 0 0 2371437.7 2961065 0 0 0 8753736.6 1093607.5 0 0 0 0 3814165.3 0 3485740.5 7479486.5 0 7560682.5 0 0 0 0 1907098.6 0 1513631.2 2497332 3475701.7 2609326.9 3378771.7 3221649.9 0 0 0 0 0 7508883.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2813550.9 3408781.1 0 0 0 0 0 0 0 0 0 0 0 0 17455155.5 0 0 3406367.9 0 0 0 0 0 3073600.5 2733478.7 2915505 2993243.5 2168749.9 2353413.2 0 0 0 0 0 0 0 0 9264405.2 0 0 0 0 0 0 0 0 0 0 0 2320265.7 0 0 2164369.5 8107398.1 16168129.5 0 0 0 0 11517168 4875743.8 0 0 1449364.1 0 0 0 0 5533060.6 0 0 0 3174172.6 3296587.3 1733980.2 2713606.4 3205251.6 2711674.5 0 0 0 0 0 0 0 0 0 0 2093542.4 0 0 4267351 0 0 0 0 18286230.5 0 0 3175598.4 2745363 0 0 0 0 0 0 0 0 12918894.7 0 0 0 0 0 0 0 0 0 0 4033471.5 0 3807987.4 4110164.8 3083250.9 2906804.8 2989904.2 2805228 0 0 0 0 0 0 0 0 0 0 0 0 5687065.2 0 0 0 0 0 0 0 3173628.2 3005001.5 0 6152137.9 0 0 0 0 0 1862839.6 18886126.8 0 0 0 0 0 8417368.6 0 0 0 0 3130602 2823925.9 2617385.6 0 909.3782_55.4 - - - - - 909.3782 55.4 4 909.5464_43.7 4785884.8 1276969.3 2265608.6 2870414.2 4613315.3 4531246.9 4934296.4 4458538.7 4145887.3 5306391 4989828.7 4789398.4 6272170.1 5058485.5 6925149 5185539.3 7470702.4 6192555 3375242.4 5731922.8 6395123 5746330.4 4895943 4956054.1 4442211.9 2776843.5 2170721 2054582.9 5042799.4 2603136.1 6155210.3 5489083.5 5154722.2 7187571.8 1868019.7 5505503.3 5144824.4 5974392.2 4541609.8 6427796.5 4998715.6 3770350.3 7023887.8 5236976.9 6361268.2 6422376.7 7375729.7 3699245.5 2772390.2 2792191.7 1628652.3 1810093.4 2680933.3 2789240.3 6464995.9 4898362.1 4563326 3732342.5 6035048.4 5438723.7 5880175.8 5455077.4 4855074.5 7248507.7 5746439.4 6718510.6 4434416.1 6164266.5 5403240.6 7779764.8 3246915.2 7909340.6 5918637.5 5381039.2 2815231.5 3648500.5 5129587.4 6570005.3 5479635.7 5519055.2 2738572.3 4917528 4968369.2 5952982.9 4362704.6 3026319.2 4946137.4 3869207.5 4611146.2 4317822.1 2546547.2 1683744.8 3065184.9 3488439.3 5307151.7 4651224.6 4601746.7 2116997.6 2246876.1 1290755 3897026.5 1746309 2198753.3 5465503 5984786.3 4939072.2 5485721.8 4159646.6 4774703.2 4248655.8 7229501.4 6794506 6191497.6 6672081.5 3880787.4 4666008.5 5185715.8 4288256.1 6395820 5966930.7 4338854.9 4317028.1 2894968 2528367.2 4763958 6061229.2 0 4388810.6 4672183.8 2986371 3673412.3 3170384.5 4657939.9 4650741.2 4188854.7 2676385.4 9951917.8 0 4941753.7 4787464.9 3712562.2 3855894.6 4018564 4304999.3 4661660.4 5106482.7 1203142.1 1772470.1 0 0 3438388.4 3809653.2 3531594.8 3511339.2 2385555.6 4002287.4 3345830.9 4479320.7 3441341 3307551.7 3938466 2966733.6 3588354.6 5843571.8 2779327.7 2056220.6 7606706 7904977.9 3544412.8 2785358.2 7011457.3 3152107 3728591.4 0 0 3107478.3 4691450.5 6408404.1 6697404.3 3905207.6 3784228.4 5004576.6 6311706.2 4033203.3 5221847 7550329.6 5881305.9 3120842.6 6104457.6 3086074.2 3723624.7 6680749.5 5333456.1 4042896.6 4184199.6 4718536.7 0 0 0 0 1980367.7 1879124.6 4229958.1 4708740.8 3956670.7 4513013.7 4918901.1 6590450.3 6520664 5907023.4 5935533.3 4322852.2 0 4646041 4670171.3 4910029.5 7014047.1 3728647.9 5459158.4 3002368.8 3113897.3 4491164.6 2121918.2 1450332.6 5382690.8 4570131.4 2845425 5509368.7 7461347.7 3999845.5 5486145.5 2183298 4484859.5 5439595.8 0 6405745.3 6387580 3944096.4 5254401 6662253 2834555.2 3235375.8 3039424.4 0 1827619 0 5907015.6 909.5464_43.7 C11243;C18151 Bacteriochlorophyll b;7(1)-Hydroxychlorophyll a;7-Hydroxymethylchlorophyll a M+H;M+H Multiple NA;NA 909.5464 43.7 3;3 910.3846_55.9 7007086.6 6033765.8 5081781.5 7399497.6 7804559 7480437.5 7400700.2 6649440.1 5574791.4 8365707.9 8459979.5 4820439.3 5172099 4993699.1 7073990.6 6528059.3 6591543.4 8426312.5 4198199.4 8692565 8829923.2 9066749.6 7404515.6 7697714.8 5815315.1 7876306.8 6596663.4 8391705.3 10064919.6 8713378.4 6502990.8 5942691.3 7344707.9 8559693.8 6791519.3 7302978.3 8066858.9 3289278.8 5756036.8 8277263.2 7007419.3 6902348.3 7781063.7 7725017.6 6374163.8 8249617.4 6257758 7683119.4 4930744 6913998.7 4258380.4 6993429 5276730.2 8750396 6082674 7180338 7223587.9 8071423.3 7780540.1 6958121.5 7681639.6 6351383.3 8389768 8739430.6 8437076.8 8420898 7616660.1 5911984.3 8234871.7 8483939.8 6966850.8 7194160.8 5276016.6 9800364.2 8057414.4 8402526.5 6822983.8 7260484.9 9024000 7926925.3 6962856.8 6566830.4 8457517.8 4307371.8 9243134.3 5991815.9 4129023.4 4973699.1 7237391.7 6117374.3 8030635.9 7168017.6 7341907.9 7351900.8 7279714.7 4685229.3 6996657.5 4379908.3 4001330.6 4763971.5 5884165.1 7725460 5339692.7 7481124.2 8315898.8 7601025.8 8224653.7 6384237 7018726.9 8141597 8177052.6 8017425.7 7111488.7 8303026 4864711.1 6205692.4 8458655.2 5136106.3 6931305.5 5557535.9 4949416.6 6279560.3 4867408.4 7373288 5810398.4 6388738 8924785.6 8291003 5791340.1 5509537.2 6365858.7 4990616.8 10321558 7752413.8 7922905.8 7471078.2 7042872.9 0 5160983.3 5879852.7 5753604.4 5064147.6 7011010.4 7334964.4 9357465.2 9442787.4 6037313.2 10182104.5 7669391 5980153.9 6478452.4 2589766.8 7827704.4 8197532.3 7986867.6 6513485.1 6755462.2 7103749.9 6700292.5 6216006.9 5792637.5 5428070.3 7475445.7 5197878.1 8178358.8 5838172 5116260.2 6574358.3 6970156.3 6438438.8 7184765.2 7439570 9086233.5 7885705.5 5016939 8699555.7 7368780.1 6044690.7 5412489.4 9501464.2 9087895.5 5450691.3 8312139 6300015 6848088 8150356.9 8809553.6 6294885.7 7108136.6 8246018.6 7549262.8 6920424.9 7513903.8 6947189.9 6710152.2 7813423.5 9902923 8887620.1 3793302.6 5708039.7 6531011.6 3810943.4 8860110.8 9871161.8 5858926.4 8873423.9 9528070.7 8015455.9 7296437.2 6298093.8 7334303.2 6301562.4 9738477.9 7007521.7 7466286.4 6226658.3 7200564.4 7184816.9 7883636.3 8294743.3 5767018 7830653.1 6548338.1 6766634.5 9258376.6 7287691.7 7170469.7 8503317.5 6980929 7361552.4 6747851.7 7164520.9 5120506 6294092.1 10061540.1 6616106.9 7453471.1 5661667.5 7594753.2 5737277.4 7981885.4 6517317.5 5089868 3668085.6 5430828.5 5296291 6723246.2 910.3846_55.9 - - - - - 910.3846 55.9 4 910.5493_43.3 2774001.6 1465615.5 2408527.1 1814861 2768140.3 4801504.4 3002135.2 3060707 4174676.3 4772672.9 3529908.2 2680388.7 4008608.6 3909464.5 3842802.7 3260460 1664098.4 5348555.2 4260943.8 4563084.7 6304612.7 4199157.3 3447153.4 5098947.7 2398641.5 1960369.5 2323360.4 0 1922630.6 2784877.4 4374456.3 3016383.4 3619148.5 5818117.8 0 5880883.1 4024734.5 2574509 1809014.1 4270130 2674875.9 2901597.7 4609761.6 2555814.8 5448992 3168127.1 4705179.5 2133302.1 921287.8 1119537.5 0 0 3402698.4 0 3387512.6 2877061.2 4415685.2 3347210.6 3636930.8 4715826 3813326.3 4051804.4 1379951.3 4992967.1 2915121.1 4455885.4 1612660.5 3859208.2 4282269.4 3687421.6 3835475.3 4640422.4 5079940.5 2242117 805406.1 3180844.3 3928747.8 5643038.4 2704596.5 2201490 2005926.7 3760950.7 7563963.6 4232261.2 4010428.3 1580542.7 3396415 4059698.2 5068419.8 2665162.8 2880116.7 0 1961567.2 1393576.2 2204328.8 2459240.3 2786974.6 2010357.7 0 2516874.8 0 1023249.8 0 3718712.1 4221992.1 4163035.5 3928865.9 2387027 3349730.3 4089999.5 3915976.9 4505746.3 3065819.8 3257073.3 2942981.8 3064611.6 3926467.8 3144763.1 3108423.2 2922414.9 2635691.1 0 1957390.1 0 2925896.5 3591248.2 0 2632531.6 3926881.4 3627064.5 3612790.2 2804478.2 2801148.7 0 2934135.1 2757261.1 4736165 0 3069585.4 2865527.3 1658578.9 1769454.8 2089260.4 2503059.7 3422312.6 2669506 0 9802953 0 0 0 0 0 2443835.9 0 3881016.1 2299550 2175629.4 2470178.1 1891158.2 2860474 0 6325448 2070128.5 5023276.9 0 2901927.4 2629112.1 0 3981718.5 3905576.7 0 3318334.9 7495829 0 1625848.5 2319936.7 2751614.4 2835253 3047519.1 0 2754597.8 3540450.6 3169707 3977138 3832373.9 0 2476160.1 2946965.8 2279188.3 3230539.9 3719254.3 7025581.7 2835526.9 0 2329102.5 0 0 0 0 0 0 3486974.6 619841.1 3969563.2 3561292.9 3475454.4 4035740.4 4312471.3 3831096 4981820.5 983182.4 0 2594882.5 1324958.9 3185712.3 2845472.4 5084352.6 2759485.3 2876278.1 3802202.6 4480254.3 0 0 566633.5 5901660.6 0 4776485 3200584.1 3255301.6 4291572.8 0 4070784.5 2646126 0 2797698.5 3022609.1 4445140.5 2202677.9 2385304.1 0 0 2796922.9 3808564.8 0 0 3105376.4 910.5493_43.3 - - - - - 910.5493 43.3 4 911.3741_54.9 0 3059897.4 2087528.3 2295317.5 6895703 0 1953069.5 10083690.9 847406.2 0 0 0 4101022 5024789.7 0 0 0 0 0 3241575 0 0 0 0 0 2036995.2 2310476.5 0 0 2226020.1 1368799.9 0 0 0 955175.5 0 0 0 0 0 0 0 5146436.2 0 0 12508726.7 0 0 2802875 0 2772940.7 1958484.7 0 2096272.9 0 0 0 0 0 10297848.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2341150.7 2193475.7 0 5561043.9 0 0 10148076.5 0 0 0 0 0 0 0 0 0 0 0 803266.9 3615791.1 2836815.6 0 0 1932216 2102948.3 2218805.3 3467461.4 2785602.2 3385764.1 0 828869.2 0 0 0 0 0 0 0 0 0 0 0 9340208.2 0 0 0 1659298.5 0 0 2879468 0 0 2714333.9 0 0 0 0 0 2450376 1271232.2 0 0 0 1730356.9 0 229776.8 0 0 0 0 0 0 0 3103674.1 3478859.8 1653456.9 2497657.6 1416567.3 5896444.7 7656980.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2435434.4 1638342.9 0 0 4534653.2 0 0 0 0 0 0 9351973.6 0 0 0 0 0 0 0 0 0 0 0 0 2505627.1 966093.8 3219501.2 2445041.6 2624856.1 0 0 0 0 0 0 0 0 11651947.6 2322600 0 0 0 0 0 0 0 0 0 9027571.2 2341014.4 2103541.8 0 0 0 0 0 0 0 0 0 0 0 963339.2 0 0 0 6836249.7 0 0 0 2437843.6 1767150.1 2124368 0 911.3741_54.9 C11615 Pristinamycin IA;Vernamycin B alpha;Mikamycin B;4-4-(Dimethylamino)-N-methyl-L-phenylalaninevirginiamycin S1;Streptogramin B M+2Na-H Unique NA 911.3741 54.9 4 911.5645_25.9 1799704.3 0 0 0 0 573316.1 7010156 5789688.9 967953 0 0 724550.7 4246735.9 1177016 0 0 0 632689.6 0 4424581.2 0 0 4879128.8 0 1542279.9 0 0 0 907456.6 0 998872 1008904.2 0 0 732691.5 0 0 5101834.8 1692042.2 1066167.7 0 0 0 981806.4 0 0 0 545538.8 0 0 0 0 0 0 1718600.8 563735.1 0 0 4011867.2 0 0 922472.6 1610267.8 1452331 708088.5 0 1083111.2 0 3370877.5 0 4709218.2 0 745935.6 1279106.3 5637515 0 0 0 0 0 678166.3 668477.6 4739481.1 9358928.2 1081250.9 1375343.5 859948.1 1024953.3 1607411.1 857614.5 0 4729744.3 2225709.6 1386699.5 845683.8 0 1669414.5 0 0 0 0 0 0 1058615.6 0 934198 9547129.8 3504549.8 0 2424779.5 1294136.4 1213069 1783688.9 2258431.8 646149.6 1627946.6 0 0 0 672718.5 1550899.7 0 0 0 0 0 0 2061222.8 0 1844789.3 0 0 0 0 1558028.1 1419337.8 0 0 0 1190640.8 1202204.7 0 1324884 578714.4 0 0 0 0 0 6184274.9 0 0 1023212.5 1113127.1 0 1581992.4 4223589.9 1767229.6 1208487.6 0 0 2331365.5 1658106.5 0 0 2201472.1 530146.4 0 0 1176116.1 6201256 1407236.6 2359764.2 0 0 0 991755.2 0 746411.6 2308763.1 0 0 1342480.4 1122612.6 0 2334605.1 1720460 919477.3 1379374.2 1258530 1313086.3 3397923.9 0 0 0 459798.1 0 0 0 0 0 0 0 5124395.2 944873.4 1777970.7 2392348.8 5273859.6 435330.4 5255037 1227210.4 0 0 1423867.1 0 580206.6 0 0 1076862.4 649090.8 2662815.9 0 0 0 2714311.2 0 0 0 6989859.6 792016.7 1135874.1 0 176195.9 0 0 434560.9 0 0 5078951 0 1072889.8 0 1765580.8 0 0 0 0 911.5645_25.9 C05798;C20591 Bacteriopheophytin;Bacteriopheophytin a;Fusaproliferin;(-)-Fusaproliferin M+Na;2M+Na Multiple NA;NA 911.5645 25.9 4;4 912.382_56.1 3756261.2 0 7129983.7 7670688.8 5023632.1 7571790.8 5847979.4 5673783.4 6833774.9 6923302.1 6331302.1 6962591 6295581.2 5472495.9 6542238.3 6968524.1 6355547.1 7388345.2 7483206.7 6966285.4 6690675.2 7428956.3 6886623.8 7529873.5 5892331 2175231.1 7816314.8 6026877.9 6267076.9 8324917.4 5132276.6 6313990.8 5951854.6 6710427.8 7064874.3 6544528.4 7122839.9 7008696.1 7075320.9 6515827.4 6658723.3 5552751 4937762.8 5006860.4 6318984.9 3801266 3863936.6 6597424.9 5124630.5 3840022.4 6809139.4 9795124.1 8686520.1 8214191.4 6505761.5 4608840.3 5460598.2 4834598.9 6876403.2 6411244.9 7757360.1 6843670.4 4249986.1 4981688.6 7045651.1 7488418.8 7534905.6 4903640.6 6546100.8 7610187.2 6349263.1 6726878.1 5517196.3 7072593.8 7560846.8 6009595.3 6448110.3 7129319.8 6408603.5 6861177.7 6390230.8 6966569.5 8156852.3 5972263.8 6640515.4 3627632.2 6134615.4 5658643.6 6178755.6 5463923.1 6997495.9 4363417.1 4836872.3 5403064.6 6583066.2 5921966.7 5634752 0 7011732.6 0 0 7234046.7 7379557 6755756.9 7038390.8 5507452 6924987.2 5160929.4 7361070.6 7084011.7 7594163.9 6848578.4 7329560 6459920.2 7053162.2 6499682 6416121.3 5576179.7 6313509.7 5822440.5 6066660.8 7107142.8 5032182.1 5593281.3 6076970.7 6303892.7 6673396.8 6231955.4 6089744 4622642.3 5367652.3 6744246.9 6414540.6 6595492.3 4249999.4 6644269.1 4122269 1369333.1 6906810.7 6408692.3 5377965.1 6273374.4 6569053 5975103.8 6877373.6 7546207.6 9356389.6 9009537.7 0 0 7412113.8 0 6792169.1 5257883.8 7563694.5 6779970.4 5096361.8 4660915.3 6112877 7597218.3 3426771.2 7136343.4 7168626.6 6626302.2 8510077.2 6188993 6986455.9 6484267.7 7374194.6 4064105.4 6491937 6737347.3 7251120.5 0 5788065.9 6422023.6 5151998.1 6793667.1 7085076.7 5969072.4 5416024.7 6230589.6 6019519.2 7336698 6189177 6122421.5 5829190.2 6394783.8 7165280.6 5343643.6 4778313.3 4566109.2 5678179.9 6127419.5 5094090.2 4651858.2 9754700.5 5636751.8 0 0 5642815.7 7352416.1 7791543.8 8430776.5 5217778.6 5528936.3 7701305 7620426.9 7230295.3 6015500.8 7347940.3 7445025.8 8171140.5 7475167.6 4822394.2 7536406.6 7175052 4924804.8 5135233.2 7648992.2 5249270.4 8047086.1 6318127.1 5854212.2 6870164.6 5288301.7 5415337.7 3707655 4792119.4 5285042.3 6595073.8 7162181.8 5895715.9 5947240.4 0 6278787.4 6124253.4 5782327.3 7200446 5309897.4 6127592.3 5446178.7 4682419.1 3794087.7 6426423.8 5111358.8 6581632.4 912.382_56.1 C06320 Precorrin 6X;Precorrin 6A M+NH4 Unique NA 912.382 56.1 4 913.8342_65.7 3648092.9 2203540.7 1568766.6 0 1428645.3 1742607.1 1294072 1347364.2 1289603 1320503.8 1640046.4 1435853.6 1551900.2 2807572.4 3537682.8 1264331.9 1402140.5 1721013.2 3249535.1 1452541.2 1243254.2 1271634.9 3423507.9 1244259.1 1813953 2465826.4 1920759.7 1669754.4 6897627.2 1259049.5 1237585.8 1577393.1 1307810.5 1490278.9 1792020.6 1825142.3 1710100.2 1262206.6 1243522.7 2209212.3 1216437.2 2635778.4 1664342.1 1400755.7 1647557.3 1223087.5 1437408.1 1520687 6654529.2 2062409.8 2702708.7 2116486 3133038.8 3524474.5 3371932.6 1164862.2 1210282.1 1328504.5 3587109.5 951155.7 1701394.3 613840.2 1529060.1 1056972.8 2217596.9 860573.2 766967.3 1332623.8 1649087.2 1542923.3 1545061.1 961996.3 1935411.9 1858064.7 4716482.6 6259288.9 2112283 1190457.4 1804704.6 1063940.6 1487994.5 1187081 2493205.1 1992819.3 771988.3 1690070.2 2020750.6 1210366 3302746.2 861898.5 1845004.6 1113609.7 2585879.8 1007295.8 1246759.5 2892379.1 2567379.5 2763449.9 4537524.3 2598357.9 3026764.3 3693282.3 5460390.1 3126040 2746207.9 2487075.7 2360702.7 3220136.1 1427126.9 775535.3 2913279.9 1472465.8 2941313.7 979064.7 2067406.3 1484078.6 3174892.2 1844296.9 1503819.8 958244.9 944685.7 1370186.3 1472898.9 0 2060339.9 1427909.3 541302.1 1290403.6 795544.4 696566.9 892264.1 1489089 716243.9 2489609 1235849.7 797761.8 1489191.6 0 784276.8 1156243.9 1184905.5 2292779.1 2302714.4 1824412.7 1740483.4 1437546.4 2018356.5 3264690.8 3544933.1 2973250.1 3251893.6 1339286.8 1808442.9 1484297.6 446890.5 1530576.3 832218.4 1318476.7 655741.5 684190.4 1454223.9 958878.1 1581908.1 1483959.3 1667220.9 2350296.8 2572328.8 1115688.6 1317282.6 457484.8 621220.5 1452647.6 1037802 3655669 5289629.9 2541072.9 696921.5 2444322.7 3709656 2695055 1054487.6 3803172.2 2312991.7 1915017.3 2053242.3 1579764 3275844.4 2494858.1 887830.1 2296001.2 867258.7 2509059.9 781755.2 4339371.6 1762018.5 1386683.4 2899368.2 2666094.5 2943747.9 4628666.3 2015012.1 1872310.9 2180624 654157.7 1821443.4 1298056.6 747657.3 1371576.3 1645968.5 1540306.2 1652139.7 1667985.7 3586800.1 1582908.4 1351315.8 946469.4 1768528.2 2124270.6 778246.9 4375939.9 2240948 1909873.5 3892128.3 3098636.6 3964226.1 1895264 1996820.8 1618342.9 1288501.6 2237034.6 1290469.9 1250994.2 2023159 1200211.1 462257 1466862.9 1409253.5 1563937.6 1865572.3 2272530.3 1502980.4 1483396.9 1886016.1 2931612.3 5302307.6 5582757.1 1738836.5 913.8342_65.7 - - - - - 913.8342 65.7 4 914.334_56.3 3170706.9 9210238.8 8443121.7 8954086.7 4669828.4 6800908.2 6777073.1 0 4672654.4 7461487.2 0 4912046.5 0 0 6513005.6 6259414 5683808.6 5074091.3 0 7213400.5 0 0 5365479.1 0 0 8977439.4 9446281.2 6565887.5 6024552.6 8926230.8 4940988.6 6007099.5 6893798.7 3813044 0 3010076.9 0 6963240.8 0 1766866.8 0 5356470.3 4245540.7 7754458.8 1903870.2 0 5005624.4 0 6917427.5 6212590.6 6439026.5 9402701 9306061.9 5973692.6 3768229.5 5934249.1 0 3735956.2 0 5690689.2 7307544.1 0 7553721.2 0 0 6741102 6484274.1 4930258 6110722.7 0 0 7571789.8 5621601.4 0 8458676.8 8659673.9 0 0 0 0 0 0 6539165.1 0 0 4653735.8 0 0 4111978 4826723 0 0 6563374 2846635.1 5811940.5 0 3643594.7 10117672.7 7013006.7 7431911.5 5329533.7 0 11426293.2 0 7557824.5 0 0 3767446.7 7098933.5 6304719.6 0 0 0 0 6236917.6 2857044.2 0 8022298.5 2380168.8 0 4353641.8 5173487 4058570 7216431.8 0 3564977.7 8402532.7 4480672.1 0 0 0 0 6017238.3 6391230.2 0 6521412.8 0 0 5686400.7 0 0 0 4787851.9 7613849.9 6677175.3 0 8437020.3 8803511.2 9096001.6 6005221.4 7204282.3 5070755.3 4570905.7 0 0 6708158.2 5608812 0 4888103.3 7124681.4 6644125.1 4470541.4 5369929.9 0 11762156.8 7059535.9 0 0 6868443.2 0 0 5205215.4 0 2959876 6096784.2 0 0 0 0 0 0 2239821.4 0 0 0 2681186.9 0 0 0 0 0 0 0 6503963.4 0 6517969 9508875.4 6275979.9 7166106.8 7157830.3 5085184.9 7731069.8 0 0 0 0 0 0 0 0 0 0 9287781.3 0 0 0 4609645.9 0 0 0 0 0 8352023 8036114.6 0 0 0 0 0 0 0 6988775.2 0 0 0 0 3881561.7 0 0 3669313.3 0 6329888.6 2972873.9 4118511.8 5525287.9 5536750 0 914.334_56.3 C17869 Sanggenon A 2M+ACN+H Unique NA 914.334 56.3 4 914.3789_56.2 5540959 10972339.1 0 0 0 0 0 7061411.9 0 6150331.4 10726593.6 0 4154269.9 6928270.7 0 0 0 0 0 8923152.7 7073712.6 6518534.3 4808424.6 7992090.9 0 0 0 0 6157479.4 0 0 0 0 0 10618485.3 0 9938632.5 0 0 0 6330288.6 0 5046881.4 0 76919.5 6674835.1 9527662.5 6553916.6 8524474 0 11044470 0 12990836.7 0 9026422.1 8043864.7 5523620.9 9274757.7 6567435.3 0 7688200.3 6290894.3 0 5965432.4 6222014.6 5918884.8 0 0 7905706.4 6575017.7 5030146.8 14549104 7831615.8 6527863.9 0 0 5722672.8 0 0 0 7075976.7 5892724.4 0 5618950.1 6035205.1 0 5861823.8 10345905.1 7968434.7 0 5692722.7 0 0 0 0 3743326.9 6871709 0 0 14150035.1 0 0 0 6441713.3 0 5287095.5 6309897.2 0 0 13218653.4 6891109.5 6616342.3 7030683.8 6728481.5 0 0 7323149 0 0 6706337.1 4630879.8 0 0 0 0 1577682.1 12363428.9 0 0 5814057.3 0 6720327.6 0 0 6899378.7 0 6767589.5 0 0 7044697.9 6621384.9 6449906.8 6965674 5530015.6 14214144.4 8534194.7 0 0 0 0 6539818.3 7973029.4 0 6240656.6 0 0 6464348.6 6237989.3 0 0 0 0 0 0 0 0 5061619.3 5634794.2 0 6999169.4 0 5149746.9 6960712.6 1669652.4 0 5843561.4 5993396.5 6422657.3 7349177.2 6649336.7 6984287.5 0 0 10969468.1 0 5280158.3 9001987.8 6791389.8 7314917.3 5378218.9 5949980.6 5904708.1 5156735.9 15126288.4 6425003 10156694.9 13070944.8 0 12261744.9 0 0 0 6791839.9 7586304.1 6050188.9 5669152.3 10784952.4 5522058.1 4134868 5120104.2 6473448.9 6954376.6 10287302.5 6490281.3 6515738.2 7198685.7 0 5857244.4 6384334.9 9002891.4 6107873.6 6512672.8 0 15101182.1 5701266.7 6174840.3 0 9454550.4 5626474.6 9867173.7 8421545.6 0 10139970 0 0 5985874.2 0 5454775.1 0 3311113.4 5629323.5 0 0 0 0 13263434 6567728.3 914.3789_56.2 C15927 Leucokinin I M+Na Unique NA 914.3789 56.2 4 914.812_65.2 0 8611762.8 3347118.9 3558780.8 0 0 3731613.6 0 0 6395850.2 1919397.5 2259015.3 0 0 3288942.1 8775611 0 2086829.8 0 0 105441.1 0 0 0 0 3499236.2 2081823.4 8395225 0 0 1820172.9 0 4891083.4 14237875.8 0 0 5278985.6 4578224.8 0 0 0 0 0 0 3790951.4 0 0 692283.8 1922345.4 4304212.3 5393843.5 5018041.7 5146283.2 4476733.1 0 0 0 6344932.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3318552.8 3831227.7 0 0 0 0 0 0 0 528636.7 0 0 0 0 0 0 0 0 315365.3 0 0 0 0 4142020.8 3327665.4 6780918.5 5142608.5 3808629.6 2854821.3 17882532.9 0 5373643.8 0 0 0 3778185.7 2961850.3 2981485.2 1925589.2 0 0 0 0 0 3342965.6 0 2896437.7 0 1707296.2 2963224.3 0 0 0 2376832.8 0 0 0 2920923.3 0 0 0 0 0 0 0 0 12051032.9 0 0 0 0 0 3890363.9 3498277.5 5161014.2 4096600.5 2054749.6 3582781.3 0 1184913.4 0 0 0 4008525 0 2979682.9 0 0 0 0 0 0 0 3635551.1 0 0 7859449.2 0 0 5913227.6 4905533 0 0 0 0 0 0 0 0 0 0 0 3674462.8 0 0 6276909.7 0 0 0 0 0 0 5554382.7 5401760.1 8534446.4 5379530.6 4061626.5 3636907.1 6146647.3 0 0 2774221.5 0 10627919.8 0 5251465.9 0 0 3089355 0 0 0 7477395.5 0 4832616.5 0 0 0 1998266.5 4080274.3 0 0 0 0 0 0 0 481647.3 0 6377551 0 0 0 0 2223442.7 0 0 0 0 2276215.9 3405250.8 5567206.4 4581718.6 914.812_65.2 - - - - - 914.812 65.2 4 915.5981_25.1 1127038.1 0 0 0 2310036.6 1952147.6 1451945.1 1641607 1959231.2 3163081.4 3807414.6 1507426.1 1519297.5 2042542.9 1526218.6 1031672.8 1461222.5 2763519.6 2419040.6 3168176.3 1682202.2 1424967.8 1339419.9 3597249.3 1441045.4 0 12743421.6 4263303.8 1683311.8 1305324.7 2367285.7 1112334.8 1184935.2 1851869.3 1295912.2 1497055 1465118.3 0 0 806017.9 0 167663.3 0 817265.4 0 0 442445.3 0 0 0 0 1466774.2 0 0 1098786.6 1314786.8 1433443.6 1617036.8 1072379 1154069.5 2416529.4 2009078.5 1300651.1 1470802.4 1156453.3 2537199.2 0 966725.9 946995.2 1884759.1 1782044.3 1673128.4 2094098.3 1046756.7 0 0 1207792.7 0 2045594.7 1566382.7 1564754.2 1673507.9 1048536.3 0 692283.1 0 0 994692 804098.1 1320987.4 842703.6 1147762.1 1157878.6 3174493.4 785845 1686601.1 0 12593637.8 0 6852682.4 0 0 5295173.9 614834.5 1396251 1358093.5 1509485.8 0 827274.9 0 0 891911 956124.2 1259836.8 884942.4 0 0 0 0 3719498.5 510400.8 2132638.9 0 0 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2373819.6 1565826.1 4826313.5 2951761.7 2101889.9 1513629.3 2359992.5 1738643.2 2916054.3 2081405.1 2566382 2754429.8 5142987.2 5289861 2033806.8 2318714.7 5057510.7 2558087.9 2051898.7 1975434.8 1698293.8 4369075.7 2106822.4 2657140.9 0 1506256 2614445.4 2086180 1892774.2 2497657.8 1879196.2 2624184.4 2427062.3 4791362.4 3462379.6 4250130.1 2072857.3 916.3303_56.7 C04738;C08054 UDP-3-O-(3-hydroxytetradecanoyl)-N-acetylglucosamine;UDP-3-O-(beta-hydroxymyristoyl)-N-acetylglucosamine;UDP-3-O-(3R)-3-hydroxymyristoyl-N-acetylglucosamine;Moxifloxacin hydrochloride M+2ACN+H;2M+ACN+H Multiple NA;NA 916.3303 56.7 4;4 916.4188_55.7 3839209.3 6545602.8 7148648.9 5623457.7 3796117.1 4502667.4 4989743.7 4488584.8 3958260.3 3275294.9 5219567.5 4937863.7 4224644.3 4790350.2 4231794.6 4098311.2 3969618.1 4634215.2 4081963.4 5195606.9 4972879.6 5172628.7 5653092.8 4806458.4 3431825.2 4090500.1 4383183.3 4163249.7 2178096.6 4340116.8 4058554.1 4809168.2 4425762.6 4768276.5 3147198.7 3002908.4 5344649.9 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0 0 0 0 0 0 1620016.5 0 0 0 14678365.3 0 0 0 0 0 0 0 0 0 1896782.9 1613781.8 1633215 2735855.7 1604576.8 1778286.5 1697677.5 4758178.5 3596717 0 0 0 771081.5 1613734 0 0 4657685.3 150900.6 0 0 2984829.4 2864201.3 2722701.6 0 0 5152003.1 0 947865.5 1571979.6 1834597.2 0 0 7986269.6 1808710.9 0 12264976.5 0 0 0 0 0 0 180585.7 10026260.6 0 0 0 3837784.9 0 0 0 1202555.9 1218487.5 2722720.8 1975567 2533770.2 3522994.8 0 0 5727199.8 15910858.1 0 0 591504.3 0 1555865.2 0 4832221 0 2800354.3 0 0 0 0 1187041.4 2966680.8 4038991.6 0 3346433.2 0 0 0 0 0 0 0 3739571.9 0 1197012.5 757992.1 2923161.2 0 0 0 1306525.3 0 0 4836830.3 1574658.8 2641618.2 2294143.4 0 922.7997_64.7 - - - - - 922.7997 64.7 4 923.5031_44 2847879.3 3508481.5 2885334.6 3110031.9 0 4532379.1 1947085.5 12869987.9 1358893.1 0 6958327.9 0 1589061.1 4046709.5 2250599 2592060.4 2131263.8 0 0 0 2767111.9 4695214.7 2731391.7 1678058.7 1787488.2 2852635.8 2755376.8 1075584.1 0 0 0 0 1623678.4 2667455.1 0 1745091.8 3609592.7 1766116.4 0 0 1541453.2 2149475.6 1099639.2 0 0 10831799 1304232.7 0 1783156.2 2680660 2191339.3 1204991.3 1676993.8 1631984.5 8555142.9 0 0 0 1103054.2 4325315.5 5284926 0 0 0 6231938.2 1012373.3 0 967917.2 1087417.3 0 7248268.2 4906445.1 649415 0 6562050.2 0 0 0 1277582.8 0 0 0 0 1612761.6 0 0 0 6278357 0 1502945.4 6625838.8 0 0 0 1030725 0 0 0 0 1294715.2 0 0 0 0 0 2741711.2 1072575.4 0 2917446.5 0 4781668.4 0 0 0 0 0 0 0 7560742.1 0 2521519.8 0 5441395.7 0 0 0 0 621032.3 0 0 0 0 0 0 0 0 8145601.7 0 0 353919.4 0 0 0 0 6534320.6 0 0 6633525.8 3493024.8 0 0 0 0 0 0 0 1940228.2 0 0 0 0 0 0 1295875.9 0 0 0 0 0 0 1194276.2 0 0 0 0 0 0 424781.4 0 4850634 0 0 5532997.8 5862076.4 0 0 0 4075844 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 91633.3 0 0 0 0 4174029.1 0 0 0 0 0 0 3607320.7 0 0 0 0 0 0 0 0 0 0 2894928.2 0 0 0 0 0 0 0 0 0 0 0 0 0 923.5031_44 C08936;C08962;C13837;C15428 Colubrin;Olaxoside;Dehydrosoyasaponin I;DHS-I;Asiaticoside;Madecassol M+H-H2O;M+H-H2O;M+H-H2O;M+H-2H2O Multiple NA;NA;InChIKey=CROUPKILZUPLQA-UHFFFAOYNA-N;InChIKey=WYQVAPGDARQUBT-UHFFFAOYNA-N 923.5031 44 4;4;4;4 923.6584_37.9 9638564.1 9422665.8 12000648.7 10557286.2 10727164.1 18332511.9 8925161.5 12065417.3 11369125.7 18010301 3657074 15926708.4 15020386.1 18670560.4 12307047.4 10334005.9 14410440.5 14440647.6 12816973.4 11492745 15559206.8 9096029.7 10301623.8 12700297.1 17316457.5 11457474.2 10691055.8 11980021.8 9659517.5 8758180.2 16610375.3 9513484.1 14356038 12360576.4 21421378.2 17052636.4 14312742 16449498.7 11054861.3 16007576.6 11972173.8 17157598.1 12026685.8 12572547.9 16991508.7 17432925.5 11704852.8 11304305.8 11021975 12700581 10108212.4 10937331.4 13541864.8 12777605.2 15308460 7375967.4 12477619.1 14091846.8 10740437 18398461.7 17827429.6 10436483.5 7405414.7 13125387 15170466.7 10835386.3 12644411.8 12265990.5 9904513.9 13340555.1 12495446.5 13875499.1 11852895.9 10288570.9 13499656 13353692.9 12093677.9 11637194 14726652.4 12638087.7 9315856.1 11504971.7 18668757.6 5478287 13235355.9 13682500.3 15634388.3 15864304.3 22334668.9 9564710.5 12767926.6 9642825.9 11626462.3 8714191.3 6559705.7 15842930.7 15408566.7 14985347.2 14119933.4 10532731.9 9102241 10819842.1 11999527.3 17211112 12885223 12329638.5 10240036.2 19105998.2 8715299.4 17005747.7 14544482.1 12108693 13990051.9 10254673.9 7440083.9 17073945.1 14683231.1 11314162.3 19985521.1 11799273.2 16283587.1 12619032.1 12938530.9 11158330.7 13413485.8 8098947.4 14200252.1 13134374.7 8464681.3 17293692.6 10373550.6 14771361.4 16831657.3 11552117.6 9563965.2 15365297.6 11595394.6 7874957.7 11369745.8 9925995 18254802.9 20010202.2 16663073.6 14611894.4 20501900.7 9482823.9 12902523.6 11305735.2 10110728.6 10722538 12963147.9 11205707.6 8876843 13491045.1 10469456.7 15517893.2 8959807 14171869.5 13051767.9 13820764.7 17137069.6 12756369.4 10415295.8 12172739 13059135.3 20862016.1 11158380.1 10313751.5 8083590.6 8007305.3 12481198.1 9621051.7 17263812.8 12507951.9 12220796.5 10565312.4 9499446.2 13936189.6 22154241.2 18188937.7 8171948.8 18791293.4 10152494.6 12299554 12338592.3 14635065.3 15270520 8459827.8 21476917.7 16871734 14183961.7 14310017.7 10803670.3 13280398.6 16393555.3 16998870.6 12672548.4 11741581.9 11031821.5 8833379.5 11242367.5 11106423.4 12749189.3 13909521.7 7608959.7 16260743.9 14765902.2 21046390.6 18270659.8 10121960.8 9460423.9 9848661.9 12468407.5 11845005.4 15322476 7744294.2 19495823 15861259.7 11297050.7 8822542.8 15349711.1 15055148.4 13321810.4 13952412.1 13896361.7 14438516.2 10007678.4 15305292.6 13981161.9 11326930.3 13929066.7 11247061.9 11436217.3 16010682.9 0 9852805.4 12837727.4 11967869.6 9804483.1 22905271.2 15123784.8 11550591.9 13713118.3 12349107 11708173.7 10938666.5 11528721.4 923.6584_37.9 C04150 beta-D-Mannosylphosphodecaprenol M+H-H2O Unique NA 923.6584 37.9 4 924.3627_54.1 0 4409839.7 8394292.3 6971786.7 0 5210433.5 0 0 0 2287412.6 0 0 0 0 3856136.6 2662819.6 0 0 0 4805485.3 0 3375844.3 2295849.6 0 2479025.3 7766173.8 6203056.7 7871946.1 3594435 0 6467953.3 3210891.9 0 0 4696846.5 7106143.2 2909837.9 0 0 0 0 0 0 0 0 7205444.4 0 0 8304460.5 8825557.1 7374247.6 8136039.2 8883545.5 6815425.8 0 0 0 0 3153910 0 0 0 0 3140769.1 0 0 5450499.8 0 3681965.9 4770586.4 0 0 0 0 3321135 7880381.7 0 0 6912257.6 0 4775533.2 3282485.6 884965.1 0 4320259 4168881.7 0 0 0 0 0 0 5535936.3 0 0 0 0 8662448.6 5898802.3 7133084.5 7216607.7 6031923.1 8659051 0 0 0 3945162.6 0 0 0 0 0 7343025.2 0 0 0 0 0 0 0 0 0 2032133.6 7029653.4 0 0 0 0 0 0 0 0 3228836.7 0 0 5082245.1 0 0 0 0 0 0 0 0 2231322.2 3841679.5 7457936.8 5822613.3 7051079.5 6529749.7 7169959.9 1739313.7 4948799.7 0 0 0 0 0 0 0 3613244.8 3219779.5 5517255.6 6606818 0 5149718 0 0 0 0 3861352.5 0 0 7917486 7147475.3 0 0 5798077.5 0 0 0 0 0 0 0 0 11613575 0 0 0 0 0 0 0 0 0 6001186.4 5641488 6854224.8 6557772.4 7487461.1 7628644.9 0 0 0 0 0 304635.9 0 0 0 0 5560293.3 0 0 0 0 0 0 4328411.4 0 2279003.3 6677870 5627281.1 5271998 3693669.5 0 0 0 0 6946630.3 7948964.9 0 0 0 0 0 0 0 0 0 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3648864.8 3432076.6 9370099 8677525.4 4928441.9 5747747.7 7120376.7 6632948.7 6659614.8 6372271.4 3687373.1 5595634.1 4563310.7 6245818 6535270.3 8176355.6 5942972.5 6714576.4 5577171.4 4104486.1 6395613.3 6699870.5 0 7080051.2 6143226.7 6414533.3 5720547.1 5970036.7 4139136.6 5355366.9 5250730.4 5447906.3 4335500.9 4583877.6 6793474.3 8703666.8 6616440.7 5267655.1 5632944.9 5763760.3 6046173.9 5241574.4 9364415.6 6214649.5 6022825.4 4647872.6 9771943 4552272.2 7338409.3 6215415 6817423.4 4146026.8 4705122.1 4683604 7558148.7 6579563.1 4571658.5 8858782.9 6543863.6 8431607.1 5480424.1 3831518.6 4858789.4 5447631.5 3424858.2 6649399.9 5291772.4 5345674.4 7754458.2 3433006 6046738 5578920.4 4588781.4 4266232.3 5958783.1 6870118.8 0 6719711.9 4807276.4 8001694.7 8050242.7 5930532.8 6773524.1 8117817.4 5855868.9 6199651.8 6249389.8 5048359.7 4508035.8 5104629.7 4828978.3 4236148.4 7570249.3 3285568.7 7440371.5 2978809.5 5845656.8 6272877.6 5717323.8 7273070.5 5893980.6 3905100.5 4952562.3 7199088.3 8781225.6 5397670.2 4771154.7 5973851.3 5074244.8 7139970 3784359 7939937.4 6183405.4 7049687 5095376.1 5197067.2 7700040.9 8497606.2 7770164.6 4813009.8 6667251.9 5824552.7 6521276.9 7536044.4 6333606.5 7189093.3 3998512.3 9571102.5 6960712.5 7593471.4 8114041.2 4007089 6269667.9 6439723.5 7281388 6351090.9 5587465.2 5189542.5 4608925.7 5169042.7 4560931.6 7287679.6 7022503 5266918.8 7730461.8 7082417.2 9510566.9 6613671.3 4898882.3 5024769.8 4811706.3 6246218.7 4601024.9 8373166.8 3191914.5 8155743.9 7623330.3 5469527.1 4175176.5 7197323 8452551.2 6928945.9 6952893.2 6581395.6 6225035.5 5154428.7 6812622.9 7996272.7 5963509.1 5350711.6 4488051.4 5543521.1 6662309.6 0 4810837.8 4803654.9 5390315.7 3989593.3 8840429.4 5007776.4 3923300.2 7404965.5 6347304.5 6284406.7 5785974.7 5569094.7 924.6624_37.8 C15952 Thermocryptoxanthin-11 M+ACN+H Unique NA 924.6624 37.8 4 925.5197_43.6 12185743.9 11109125.8 9517408.8 11013999.5 9116518.1 5007792.1 8245667.8 8416637.4 5299818.7 9416914.4 4996866.8 9402427.6 8440314.1 4868812.7 6894371 7772953.7 5481123 6696470.8 5697064.9 7694334.7 8785934.7 6770758.2 6989731.5 8610607.4 4326998.1 12948757.1 10117086.8 7939879.8 6203090.7 4372305.2 10238712.8 6643791.1 9774153.5 8156657.3 4718234.1 7837433.9 7217666.9 4976021.4 5836831.9 7334776.1 6173383 8384081.6 7415087.5 7962294.8 8845978.2 4630151.2 10031220.5 5372528.1 9445322.4 8360281.2 13538786.5 11653743.8 9700231.5 11873950 9126791.2 6461934.4 6848802.3 4869548.7 3877115.4 8412223.8 6714363.4 4809469 8123161.4 5887396.9 6112125.2 9866916 7797170.1 13013110.3 6555300.5 11019298 7932437.5 8259083.2 10300083.6 6758664.1 9817932.5 8047451.6 8523236.1 9033157.8 7993779.9 7671192.4 5178277.9 5689008.8 6979710.8 5733936.2 4214848.4 6595289.5 5069845.9 6506643.4 9004277.2 9611679.5 4924460.5 4907621 8051753.4 6236367.5 5608009.1 6733623.5 4870426.8 11350956.4 10910626.4 9009906.7 10859734.3 10910583.7 11819440.5 6296300.9 8568740 9093457 11472482.8 7958681.6 7826887.1 9594588.9 6786102.6 7301752.8 7279020.5 9010334 7469038.1 5145568.3 6906583.1 4820541.5 4341349.4 6310677.9 9185931.2 4622311.7 7299879.8 12614357 6862219.6 7610386.4 0 9204164.7 7583274.4 9441279.6 7114674.9 6446942 8918203.2 5537639.1 7125810.9 3813451.9 3829486.5 0 7006652.2 5905910 5616981 6587588.4 9824710.7 9069201.8 3752843.9 4507086.5 7814316.9 8232413.8 9842885 11446744.8 5683928.9 8824343.3 3148900.5 7253997.1 9061099.6 4908979.1 6027347.9 7276157.2 6372221.4 7669169 8296647.9 8240348.4 8014416.2 4982523.1 4823106.7 7338298.6 9249616.4 9024271.6 3185089.3 7232677.3 8918037.3 4365039 8057334.7 10783848.9 13949233.9 7159838.6 9100025.9 8537133.5 7788984.9 5711328.7 4792776.8 7962721.6 7132814.6 9101588.5 5612871 5115562 7079795 6297671.2 10455548.9 6457138.4 9461959.6 5566320 5055172.1 4777374.1 7379516.7 6091651.3 7352614 8460573.9 9681412.1 7480350 12118479.6 8054176.8 8332468.9 4470862.6 5039797.6 7889787.5 7715466.1 9627708.5 10901962.2 8887136.5 8068361.4 6188461.6 7037636.4 6018406.5 5902943.5 7037679 6986611.4 4862535.7 10120479.4 6427284.7 7110112.9 7340506.3 7920445.7 10544756.3 5967778.2 5911413.4 4736821 3174599.1 7453911.2 6253413.5 4886155 7152589.3 4538839.7 9311261.5 0 8562562.3 5401178.2 7542561.4 6560543.8 10083130.3 7233720.6 4663089.3 6784517.8 10167726.3 10171488 13188062.1 6813405.4 925.5197_43.6 C08791;C08923;C08958;C08963;C08983;C12796;C16044 Carnosifloside III;Arvensoside A;Lemmatoxin;Oleanoglycotoxin-A;Soyasaponin I;Erythromycin ethylsuccinate;Nociceptin;Orphanin FQ M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+H-H2O;M+ACN+Na;M+ACN+2H Multiple NA;InChIKey=OGKRHYLZKFTGGO-UHFFFAOYNA-N;NA;NA;InChIKey=PTDAHAWQAGSZDD-UHFFFAOYNA-N;NA;NA 925.5197 43.6 4;4;4;4;4;4;4 925.6724_37.9 3320412 2671583.8 5111553.2 4389771.6 5184182.6 4834343.4 5164441.2 5749780.4 3432492 3283344.5 0 4668444.8 5326037.4 5227357.2 4426770 4352636.8 5439809.8 7349045.3 5862136.9 4842246.4 5085319.7 5502999.5 5426005 3937957.4 5260366.5 4036942.2 3832411.1 3527490.4 13024598.9 0 6031747.8 6151611.2 0 2910265.1 3464096.5 0 5448284.8 6283374.9 5549520.4 5201878 3066550.8 4487684.4 5039445.1 4606926.7 4039210.4 5239290.3 5300451.8 5299821.9 4642982.3 4373145.7 3759370.3 3890873.4 4084648.9 3784202.3 5646675.2 2891796.8 3641557.9 0 3711422.5 4046975.7 5969132.3 5137222.5 3694705.6 3810328.7 4662909.6 4119916.3 4443979.5 3647927.8 4143073.2 3300344.3 5728884.2 5158245.5 8498424.8 6666691.3 4496793.5 4094332.4 4808590.5 7208346.9 8053857.1 3523515 7344808.6 3698946.2 0 3142612.9 3749861.5 4460800.8 8233915.3 3354372.2 4305587.8 4023419 4726628.9 3455087 4754740.5 7135856.6 3016401.5 8273480 7110999 4078442 4638532.3 3974118 3222617.8 3727823 3193449.9 5213959.6 3904073.2 2867845.8 5358347 6704342.1 5322668.3 4776872.7 8241594.4 2787836.4 7725980.5 4215492.3 6381268.8 3789557.1 4783905.3 5772638.3 6901261.5 3906357.5 6245997.1 5091087.6 7847842.3 4391783.4 2145210.6 4386942 4178223.7 7742898.5 2829391.6 5123032.1 4764141.9 3205536.2 5067896.9 3345195.4 4812876.4 3107314.6 5092145.1 0 4684808.2 4462677.9 6159664 6237167.1 5831459.2 6449469.9 5958480.5 3999995.7 4361746 4183201.7 0 3276358.6 3707847.6 4261112.5 5945321.2 3785342.5 2345791.6 4695564.2 4073938.1 4712871.2 4355659.1 5139728.6 5499786.1 4408106.9 4893753.2 4325128.6 4190365.6 5564973.4 3799673 4246043.4 0 4247821.9 4494346.3 0 5692597.8 4008923.5 4657551.1 8869772.9 5527010 5981186.5 4136973.4 4530771.5 11569972.5 4715823.7 4355691.5 4308402.5 7715008.1 4926432.1 5330612.5 2704710.2 4428372 6996219.6 4723514.6 4400062 5325233.2 8455102.6 5634333 5377518.7 4027033.3 3772544.2 4709268 3632121.4 4830916.3 4176677.6 4229899.1 3793627.6 3675784.6 3952007.9 4308026.5 6356474.8 4502942.2 6756864.1 3617659.7 3556137.6 4959070.2 6394837.7 7932301.1 2058389.2 5064991 3603436.8 3045668.1 4507830 4151211.4 4781729.6 4401152.6 4065195.2 5008639.3 8315799.1 7959118.3 8020391.9 4789818.8 3332653.4 3064141.2 3991988.8 3648525.4 5288982.3 0 5110497.9 4681838.5 8230338.9 7567245.5 6601974.5 5351173 7195514.6 3936342.1 4222424.7 4815087.7 4732033.4 6951172.4 925.6724_37.9 - - - - - 925.6724 37.9 4 926.359_53.9 0 5301733.6 5997081.3 5577925 899957.6 1698372 0 0 1419378 1460587.2 0 0 3484859.3 1053249.4 1316765.3 992238.5 3158008.5 1895239.8 0 0 0 6625199.7 0 0 1962938.5 4747882.7 7471464.9 2032582.7 2480371.3 1201007.3 0 2973411.7 3580049 0 3462432.2 0 1206658.2 0 1508577.4 0 0 1547942.3 2616238.8 1663619.1 0 0 0 1195943.7 8155998.5 7236522 7252808.1 5900538 5876913.2 7207148.2 0 1310663.1 0 3007083.4 919860.5 2308410.2 2280871.4 1185114.3 0 0 1464700.8 1885105.9 1116130 0 766725.5 0 2001615.4 3044044.8 0 821750.2 5997050.9 6800203.4 0 3501310.5 0 2434483.9 0 1110377.7 0 7552049.8 0 0 0 0 2143002.5 2273368.7 6320968.9 0 3880630.3 3904698.4 0 795683.5 406449.5 5689624.1 4391023.2 6025089.4 6115364 3175817.8 8743830.7 0 0 0 0 3388449.8 1272361.5 0 1626674.9 0 2849209.4 0 1685565.5 0 2807000.4 0 787457.5 0 2004449.6 3968304.4 0 6436905.1 1527806.9 3818132.6 0 2339886.8 0 2336347.4 0 570439.1 2883818.4 2414137.9 0 0 1438095.3 0 4228304.7 0 0 0 0 0 938988.3 1233286.7 6471453.8 8084730.8 6976596.8 5625075.2 6222948 2708248.7 0 0 970651.6 3478034.7 0 0 3040765.8 0 3124284.3 1083239.6 0 0 0 0 0 1806429.1 0 0 0 1114231 0 5870118.4 0 4511260.3 0 1580111.7 0 0 0 0 0 0 0 0 0 0 2200037.7 0 0 0 1411783.3 700858.8 0 0 6719216.4 7346365.1 5504646.8 6272913.1 7910309.7 4294400.2 0 1553147.1 0 0 0 3760862.6 0 0 0 0 1312473.6 0 2831146.3 0 0 0 2027487.9 0 0 1960434.4 5994625.8 1480502 0 0 1638826.7 5042804.1 0 0 0 0 0 0 1660340.1 426003.2 0 5004188.1 1726687.2 0 0 1120929.9 0 4458947.6 0 7075527.2 0 926.359_53.9 C02822;C06407;C09013 Cortisol 21-sulfate;Precorrin 4;Mallotochromene 2M+ACN+H;M+NH4;2M+ACN+H Multiple NA;NA;NA 926.359 53.9 4;4;4 926.4477_55.4 2110928.6 4806702.4 0 0 1632948.1 3289194 4395044.5 3647728 2202426.8 2693071.6 3851217.6 1791381.7 3077851 3489026.8 1884077.6 2162484 1959236.4 3091877.3 1818129.6 1322054.9 1593906.2 1950504.4 2699969.5 1003186.7 3051139.4 2626165.4 0 2481430.6 3059412.6 3315901.9 1738291 3039740.5 2251648.6 1919571.7 0 2669492.4 1813982.6 1524051.5 1809825.5 2524527 2344261.2 2739430 0 2737539.5 2766437.4 2518459.7 3296697.8 3669757.4 0 0 0 0 4438482.2 0 2177914.5 2489403.8 2391264.7 1873742.4 1810578.9 2197003.5 1904362.2 0 2095883.2 1036567.9 3904808.3 3894404.6 2658979.6 1838768.1 2340490.3 1530069.4 2594178.3 2945955 2484022.3 2521616.3 0 3429093.6 3616803.3 2199179.5 2222156 2497851.7 1725805.6 2673042.6 1923023.9 3372032.6 2038812 2810056.1 2741760.2 2212858.9 2563572.8 1799112 2075491 3830470.6 1684053.7 1693567.1 2929263.2 3941376.2 4033974.8 0 3917047.2 0 0 2532868.6 0 3741160.3 2838315.3 2652283.7 1858252 2575565.4 1796216.4 2320612.1 2783920.2 3238658 1830576.4 1881942.9 1930418.3 3662245.4 2744325.1 3325938 3022660.6 3792901 3731160.5 2166941.7 2888015.4 0 2297676.7 2154399.3 0 808371 2745089.6 2259579.7 4286188.7 3229210.8 1846007.4 2964515.1 2428755.7 3361497 2309927 0 3022083.5 3315660.4 2349985.6 906189.3 2759827.8 751435.7 2777280.6 1660470.6 2629847.5 0 0 0 5708622.4 0 3361724.2 2421226 1743223 3111163.5 1918047.5 2547718.3 2757036.1 1929398.1 2183488.8 1958308.3 3883084.9 2855314.6 2319132.6 1526603.4 2634062.5 2023809.5 2223914.8 1439827.4 1601504.4 1512050.8 1991989.5 0 0 2818130.2 3372754.8 2464298.4 4310176 2452394 2660753.4 2930726.9 3528711.7 2908926.8 2496565.8 0 2424642.7 2800034 2886595.5 1162887.8 3349549.7 2827125.6 1991341.8 3172476.5 3429116.9 2946607.6 0 0 0 0 0 2198860.7 2632459 1116485.8 4060389.1 2468091.8 2180024.8 2924189.4 2707307.9 3474295.5 1071982.2 1885515.9 2603136.7 2866882.6 1870301.9 3668629.4 2827133.7 2123811.2 2903996.4 2745053.1 2134380.9 2567785.8 0 0 1939352.2 979950.5 2920606 3116003.3 2477016 2411637.4 2613172.8 0 4252133.4 3110675.7 0 3787298.1 1068716.7 2289460.6 2571762 3110207.2 3083006.7 2890093.4 3920263.1 0 0 0 2274656.2 926.4477_55.4 - - - - - 926.4477 55.4 4 926.5234_43.9 5284179.6 7070988.1 6757144.9 7077050.4 4073603.5 3213409.7 2562185.9 3805065.3 2848255 4393666.1 3621263.9 3832557.4 1454403.9 3365261.7 4932540 5070236 3094642.9 4103235.8 3315443.4 3182667.9 6949168.9 3359308 3098699.5 3177167.2 2909424.7 5691523.1 5299628.7 2165010.3 2788319.1 2690740.4 3868441.2 3466921.9 2928956.7 4505525.1 2741755.7 4031847.6 6271132.9 3432257 3841129.4 3389508.4 2593233.1 3551184.7 4360406.9 5147934.2 3804759.3 3158526.1 3844979 2210217.4 4255218.2 5555620.6 3219015.7 3008555.2 4103936.9 5284355.7 3307977.2 3400265.6 2054712.7 3351880 2090465 4913963.3 2411617.6 4174707.1 4031956.7 3489586.9 3163383.2 7080106.5 3794628.7 5370847 3243798.9 5285408.1 2581770 2884925.6 5108153.4 3570679.5 4571196.1 4517449.8 4384783.5 5638846.6 2326440 4518452.6 2640420.8 2699462 6234401.3 3566634.3 4400591 8229875.2 4169674.3 2899270.6 3732975.9 5030052.5 2216304.1 2142858.9 3674784.9 2248450.7 3628734.9 4795768.2 2790874.5 4903683.5 3650328.4 3789968.1 5479116.7 4823327.4 4589531.2 3111990.6 5072539.3 2946422.4 1954456.2 2389578.3 2625425.9 4802852.5 3376276.7 4010352.5 2954837.2 5765622.8 3400621 3250002.4 0 2143601.2 4100554.9 5001449.2 7256910.6 1294444.8 3707741 5206880.3 5391225.1 4185539.6 0 2823087.3 5065338.1 3274602.5 2381371 1989757.4 5010383.9 2700820.4 2518175.4 0 2316246.7 0 2301049.9 4361380.9 3445191.3 4280592.5 5006557.9 4155751.4 2414468.4 4801087.1 4442107.4 4025961.7 6060955.8 5230132.4 3705921.2 6228051.7 1208833.9 5464635.2 3636554.7 3342853 4164852.2 3235111.4 3235238 1966757.9 3410009.3 3797401.5 4606478.3 1573281.5 1390595.6 2352913.1 4278080.8 4061993.3 0 3679366.2 4357774.2 2761678.7 3946990.6 6078872 3270920.5 3305164.5 4378548 4429888.4 5840836.2 4480445.7 2176622.7 4574833.6 4460456.4 4491839.3 3560095.8 1927241.6 4079492.1 2741460.1 3346120.2 2557510.9 2125395 4236819.4 3392786.8 4447273.5 3511807.8 5167999.5 3084408 2621661.4 5409385.7 5244523.3 6115562.2 4593025.8 3889193.4 1594819.4 2237367.6 2730115.5 7527428.3 4848180.5 4550501.9 3321636.8 2633607.6 2820576.6 3236079.2 2757121.5 2827325.3 2465558 3661653.2 4399971.8 4084427.4 2453212.3 5051252.2 1916040.1 4572024.7 5067585 2446097 3556600.1 1852242.6 2949873.6 3216095.8 3833466.9 3087232 2588032.1 3194133.8 4182074.4 0 4758957.6 3405488 3791523.8 3320454.5 5558339.1 2805128.9 3157749.5 4228135.8 6203517.1 4289174.5 5779853 3830757.6 926.5234_43.9 C09233 Psychotridine M+ACN+Na Unique NA 926.5234 43.9 4 926.6786_38 0 0 0 0 0 0 2122813.5 1960457.9 0 0 0 5824610.6 4205363.8 7369617.5 2036334.1 2888608.4 2833654.8 2132434 0 1610369.1 0 0 0 0 2596219.6 2387535.2 0 0 0 0 7885894.7 2056304 0 7875798 0 2331050 0 3459471.2 0 0 0 0 8267216.7 13808919.2 0 0 0 1605984 2085548.4 0 0 0 6671792 3490574.6 0 0 0 0 0 3198098.3 1791923.9 0 0 11005041 10150668.2 0 1232896.3 1571288.4 6014256.3 0 0 0 0 0 8113139.8 0 0 0 2213533 7500433.8 0 0 0 0 102689 6260224.9 0 0 4961992 0 5997772.6 0 2337320.8 0 0 1097269 2789508.9 1383586.5 2001207.1 1452159.2 1903255 9762694.5 0 0 0 0 3234861.4 3700529.8 2059248.7 0 2884405.7 0 8012855.5 1932345 0 0 0 0 0 9797617.9 8168123.1 0 3436421.3 1351191.4 0 9950725.4 0 2098148.2 2748093.5 0 0 4586022.4 7597119.2 0 2769689.5 0 2224613.6 0 0 0 1434030.9 0 670289.2 2546653.7 4035280.8 0 0 1528815.7 0 0 6981300.6 0 0 0 4623056.4 2222277.2 0 0 1653666 2551523.9 2219319.1 3517076.2 5623953 2654230.4 6410104.7 4118147.2 0 2239860.3 0 3961078.1 4824935.9 0 0 4040074.7 2813549.8 0 0 2840436.8 2479265.3 0 0 17145659.1 2256177.4 0 6129119.7 2313556.4 5228966.8 0 9402682.4 1741828.8 0 2861851.6 12757990.8 3793526.1 2415039.3 2294959.9 0 0 0 0 4662954.7 3127200.7 0 0 5102717.2 7602332.4 0 3330247.6 6779230.6 3880323 0 0 0 2602704.8 4981379.6 13976934.8 0 0 0 0 0 7230071 0 0 1913956.5 2880626.4 0 3016274.4 1226755.2 0 0 7864876.4 0 1200189.7 0 0 1166467.1 2609818.9 0 2575372.5 0 220181.4 6220860.8 3098863.9 2009562.8 0 0 926.6786_38 - - - - - 926.6786 38 4 927.5273_44.3 2719866.1 2301367.6 2518970.6 2606808.3 2155193.3 0 2095183.4 0 0 0 0 1317737.6 1730893.3 0 2090014.5 2415102.9 1474769.3 0 0 0 2259469 0 2207424.3 0 0 1786536.3 1897402.4 10033425.5 0 0 1235097.6 0 0 2347722.9 4626930.6 3454579.1 1235727.7 0 0 1882444.9 0 0 1654346.8 1494151.5 1623058.1 0 1248109.8 0 2131383.9 1881216.7 1980401.6 1646662.6 1476108.7 3832152.3 0 3567308.8 1745404.5 0 0 0 0 0 0 0 0 2378461.6 0 2609766.7 795713.4 1353781.6 0 0 1146766.2 0 2195967.3 1038466.6 1722005.8 5021133.5 2189825.9 0 0 0 0 1416899.3 4413325.8 0 0 0 0 1714364.5 0 0 0 0 937146.7 0 0 2073997.6 1832740.8 1626728.3 1600746.7 1223450.4 1538066.4 2019387.5 0 2603572.8 1474540 855037.2 0 0 4415958 0 0 1237834.4 2873969.7 0 3028038 0 0 3532099.5 2679044.2 0 0 1259413.1 0 0 0 1955443.6 1202385.5 4475427.2 784180.7 0 0 0 0 0 0 0 0 2715529.4 0 0 0 0 7681734.7 0 0 1098533.9 0 0 5227657.2 1167182.3 3925412.2 0 0 0 2473596.1 0 1879764.2 0 0 0 2810447.2 0 0 5337969.9 868794.8 873078.3 0 0 0 0 0 0 904743.7 3637146 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1067472.4 0 0 0 0 0 2329537.3 0 3074221 1083517.2 3662569 5375003.3 0 0 0 1476321.8 0 0 225926.5 0 2069551.4 0 0 0 3483570.2 0 0 0 643315.9 0 0 2871980.8 0 1088668.8 0 0 0 0 2890477 0 0 0 0 0 1135952.6 5183304 0 927.5273_44.3 C08976 Saikosaponin BK1 M+H Unique NA 927.5273 44.3 3 928.3475_65.5 2516220.8 22754768.2 24180510.3 5081738.4 5829321.9 8687574.1 9633596.1 9478414.6 8591194.2 10683351.7 5239334.8 4537616.8 9671235.6 4999581.7 8555987.4 6673742 8140620.9 8988158.8 8329914.5 9113612.1 8158707.7 9911122.8 7638431.3 5562744.1 8463010.1 4456315.3 16893998 5354188.3 13496465.4 7142287.2 10396369.4 12442165.7 15961320.7 8235981 8136345.5 3965325.6 9380317.5 14532026.8 7113653.3 7181631.7 2997782.2 5148796.3 7402864.4 5462680.9 4985047.6 6794252.4 10620440 7366657.6 16115643.9 33373557.6 23123342 3615411.2 5044501 16565879.5 7558685.2 12283333.3 4413653.5 19360613.1 4225343.1 6326770 4451855.6 15417263.9 13261967 10733422.1 6825342.3 0 9186540.4 12206459.2 4424476.5 17634659 5823595.2 12161489.4 8011376.2 6402051.7 23285484.8 4532405.6 6650026.9 6303595.6 15621856.8 27629732.9 6210338.6 10653806 8973985.4 4886733.9 8992509.4 6813903.6 5688990.9 7743466.7 6366825.9 5119766.2 7066799.1 6650451.5 3877649.3 6020125.4 11267493.6 7389841.9 6432262.2 27225630.3 6095847.1 17845280.5 18802128.3 21334298.5 35855676.5 9124619.1 10750364.6 7356005.6 5671221.5 12774450.3 6469496.3 5862749.9 5911225.2 9577625.9 6451502 3134574.8 8770423.6 8285685.2 9868196.3 8628197.5 6037958.7 7962127.1 5752286.5 13307448.5 5697985.3 27649942.7 12130042.2 7438590.4 5070849.4 5333536.6 11144170.7 6422119.3 11591944.2 4740329 7341286.8 5680131.3 7818553.5 6577336.3 10200215.1 0 5637131.4 8728367.4 11920484.8 7336931.1 7143090 7928083.2 9839352.6 5411312.9 9365658.4 13754046.4 7460496.2 6992071.1 4898086.2 2793323.2 14428421.2 6274461.7 5976242 6804983.4 8681356.6 7803476.7 7459046.5 6634712.3 8067888.7 9984980 12905810.6 7226426.9 7522465 5099605.6 7814925.4 8754610.2 8604977.7 8754237.2 12903387.8 6412243.9 5947614 8950284.3 12164526.7 14246512.2 7803713.4 10297021.4 7522301.9 6791673.6 6349311 6056796 8097728.4 13634731.4 8493467.9 11693117.8 4754211.1 8418208.1 15648405.9 8620427.4 6200139.4 10857143.1 12196163.5 6321218.7 5656140.4 8551802.2 10927577.7 14579711.9 43863520.8 1482319.9 21754190.6 17381050.4 10677952.9 4959916.6 8802706 11782359.3 2747047.9 7070422.2 20459551.4 12964424.7 14509130.9 13174158 11908835.8 8404842.5 6391967.2 4211173.2 6189772.5 4767733.2 4745013.9 14306505.5 8151446.4 13092454.1 15533531.8 18763483.9 4627083.6 6382636.1 8902068.9 3812403.1 3629034 7373841.5 9568931.5 13164706.9 12125991.3 3989547.8 0 6995539.5 3033109.3 3612723.8 17791189.5 6145339.2 5304780.7 6552554.4 5224459.7 15768777.7 24379970.3 19428575.4 0 928.3475_65.5 C00415;C03462 Dihydrofolate;Dihydrofolic acid;78-Dihydrofolate;78-Dihydrofolic acid;78-Dihydropteroylglutamate;3-Adenylylstreptomycin 2M+ACN+H;M+NH4 Multiple InChIKey=OZRNSSUDZOLUSN-LBPRGKRZSA-N;NA 928.3475 65.5 4;4 928.4455_55.7 2263130.3 0 0 2321145.8 2479844.2 2569755.3 2309869.5 2786985.5 2077639.5 2785050.7 2363296.5 2351918.8 2440508.3 2447604.7 2519220.3 2317789.9 2683369.9 2199540 2257714.2 2146674.8 2035649.9 2577527.8 2587429.5 2464311.9 2391643.7 2698066.5 0 2410107.2 2161905.2 2340711.9 2239539.2 2526657.5 2481588 2293431.8 2122256.9 2251164.1 2566954.5 1938637.2 2261422.6 2291167.8 2169539.1 2889921.6 2447167.4 6112011.3 2247039.5 2097562.7 2262423.9 2524277.4 0 0 0 0 0 0 2369752.3 3260029 2828822.2 2947764.1 2630836.3 2250572 2472221.8 1808493.1 2289697.1 2003702.3 1944509.4 1770802.8 1801288.2 2383550.3 2355432.9 1643835.3 1456502.6 3740759.4 2833970.9 1806042.9 2505633.4 0 3019221.9 2636468.7 1961523.1 1557328.8 2849292.6 2834904.3 2134437.1 2840340.1 2280141.6 3509293.3 2612547.3 2766283.4 2466506.7 1970510.8 2774109.9 1337833.9 2546935.5 1679110.2 1921762.5 2286976 2985078.2 2726355.3 0 0 2095880.5 0 3001915.6 2010481.7 1689221.1 3600232.4 2904757.1 2740793.7 1684597 1966510.7 3068950.1 1658750.1 2356101 2394926.4 2578564.4 2307935.6 1851438.5 3018678.3 3141370.5 2201176.7 1804526.8 2653812.9 2760172.8 0 2377718.4 2426034.1 3438555.7 2183362.3 2582282.6 2627287.8 1294183.2 2757687.5 1668359.3 2415714.5 2380450.4 1715495.1 3257122.6 0 1790957.7 1948811.9 2018840.5 1869512.9 2772093.3 2295331 2633217.6 1929780.4 0 3381169.7 0 2724494.9 0 0 2113975.1 2343291 1837507.5 2367059.8 2634188 1745124.2 2293458.8 2482918 1428969.3 2402141.4 1974522.4 2790684.8 2252224.7 2384753.6 1869848.4 2402964.6 2832420.3 2697444.6 2712211.2 2915779.3 1941184.1 2566044.1 2018402.8 1732579.7 2267877.3 1953977.8 3332027.7 1608716.8 2132431.8 3235653.4 2349117.2 2591830.3 2496420.8 2107624.7 1947441.5 2232050.4 2700716.5 986907.8 2958272.7 2271308.1 3720708.2 3441856.7 2671092.8 2452864.1 0 0 0 3289147 0 0 2574723 3147658.7 1863660.9 2180505.6 1969800 1518094.9 2584101.5 2161068.9 2738208.6 2071168.9 2388335.3 2012613.9 2109942.7 1913115.3 2298960.8 2490064.2 2864149.1 2257100.1 2729936.9 2564570.6 2629213.5 2955933.5 2426431.8 2082485.7 1924982.2 1871020.4 1945866.7 2353135.2 2087203.4 2683328.2 2652384 2079097.7 0 2465057.2 2227979.3 2242675.8 2091460.2 2520855.4 2014677 2032385.4 1898177.3 0 0 5276562 2412462.7 928.4455_55.7 C02203 Z-Tyr-Leu-NHOH;Benzyloxycarbonyl-Tyr-Leu-NHOH;Cbz-Tyr-Leu-NHOH 2M+ACN+H Unique NA 928.4455 55.7 4 928.8692_65.9 0 0 0 0 4380679.6 6026619.5 6439580.3 5823838.6 0 0 4551332.9 5945166.6 0 4404519.1 3672281.5 0 0 4988860.7 4630595.3 0 0 6042274.8 5941757.7 4909195 3069766.9 4577039 4297137.1 4206967.8 3763127.6 0 5025931.4 4316048.3 4157488.9 3254869.8 1817700.4 4334901.1 3518042.3 0 5530720.7 5634572.6 0 2830598.6 0 0 3156871.7 4237352.5 4085051.4 0 6069702.2 3234856.5 0 0 4907974 4486266.9 4126689.4 3587787.5 4482555.3 5375831.1 2735950.4 5720474.6 0 4850274.7 5350138.6 4455555 5632505.1 8834783.3 3240344.6 5761015.6 4441817.4 4941604.1 3647067.5 5066012.6 0 0 0 3856806.9 3337692.4 5008625.6 3102252 3150349.6 0 5605654.5 0 4737285.9 4527758.6 5644103.2 5312203.2 3066072.4 0 4165841.8 5031959.5 0 3652288.8 3345876.6 3923598 4650158 0 0 4657247.4 0 7543058.3 4047919.6 3477739 5244784.8 3983393.1 4427978.5 4449810.2 0 4194568.9 0 4062792.6 5439402.8 5281044.5 4436823.4 2999748.4 3063824.4 3900160.7 4699377.8 3833706.8 3864630.3 5460937.3 4212208.9 0 0 5428335.8 3600755.6 4874792.8 4219220.4 5335808.3 5093069 4758613.6 4318584 0 2652255.1 1732656 5415788.4 4596319.2 3323680.6 5474273 4294873.8 4847754.7 3323804.1 6321992.5 3257724.1 7508412.7 5445682.2 3250702.3 4284468.7 0 0 4567828.6 2729374.6 6353962.9 4890435.5 2928349.1 1978588.2 0 3835665.1 3469103.7 3011985.4 0 3876648.8 5228198.3 3042888.6 8158163.1 5250316.6 0 0 4873537 4928921.9 5422821.6 4465362.6 4806042.5 5192089.1 3691368.7 4802120.2 3720614.1 5902865.8 3545623.5 3607910.3 4310492.7 3893817.8 0 3661691.5 5736807.4 0 4205221.2 4568062.5 5168056.7 0 0 5489575.5 5050097.1 0 4547112.4 5262440.3 4154973 0 0 0 7378166.5 3994758.2 4313912.6 6604920 5654098.1 5690183.8 4277162.4 5360342.6 5222462 3563806.1 5354435.3 5404204.6 5976478.9 5499878.4 2798987.1 4399995.7 4769651 3547720.4 3743238.6 4507089.5 2440004.1 0 4124304.9 0 4217466.8 4216991.6 5354977.6 5856408.7 3916761.2 4283386.9 6435420.2 3187566.5 4285957.9 4144656.1 2847489.2 3606521.4 0 5277413.6 3052918.1 4195752.2 2728535 3893722.5 5909588.7 5547581.2 3773732.4 0 3190519 928.8692_65.9 - - - - - 928.8692 65.9 4 930.4422_55.5 2345717.7 1975932.6 1308653.1 1491066 2164600.6 2159887 4477112.4 1802273.2 1723540.5 1653674.5 1690461.8 1854998.5 0 1534645.5 1711480.5 1619152 2540118.8 1155642 1825893.5 2339765.4 6137608.9 1491344.7 1889663 1809190.1 2044961.3 0 1648721.8 0 1791966.7 0 1772839.5 2367153.2 1545813.4 1874205.6 0 1628020.7 1873372.3 2366394.3 1852766.7 1024195.8 2131385.6 2505281.5 2161947.3 1895554.2 0 1399439.3 1569721.6 1634729.6 0 0 2503765.1 0 0 0 2623640.2 2066441.8 1806496.9 2009685 1322107.9 2555970.3 1266573.8 0 1388778.3 2305840.7 2470706.2 2111411.7 1804166.3 2250967.6 0 0 791402.7 1509603 1496973.9 1630938.9 0 0 4097685.3 0 2833297.2 1666896.1 1904048 1569182.1 5622763.2 2383069.8 1237316.4 1821322.4 1524894.8 1495133 1977445.7 1939211.9 2668462.4 1022394.1 778766.7 2190264.9 1777701.7 1980552.9 2130723.4 2323984.8 1692555.7 1478685.3 1394006.8 2069723.4 2003799 1436638.8 2515819.5 1606118 1384207.5 0 1559895.8 3380800.1 1734981.8 1986195.6 1910148.5 1987408.7 1619807.8 1482011.9 2142834.5 1797112.1 1069240.5 1844054.5 4506374.1 0 1803495.5 1898333.1 1752415.9 2363462.2 0 1956066.2 2025348.4 1787542.8 0 1346494.1 1012952.9 1333752.1 1928755.6 2042404.5 5726920.7 0 1744230.5 2315476.1 1623324.9 2020228.5 1732406.4 1381912.6 2311979.3 1688951.6 0 0 0 0 0 1827671.6 0 1989352.9 0 940452.6 2162386.8 406927.8 2441128.7 1420805.2 1575711.2 1085990 1997693.4 2077602.7 1840904.3 0 1581672.2 1534375.8 3951592.1 1100079.3 1173900.7 0 2140110.3 0 0 1262142.5 1784785.9 1818559.5 0 1830080.5 0 2306854 1562595.4 1983645.1 2198791 1719338.3 0 2171182.9 3679023.2 1757374.2 4586870.3 2035017.4 2524967.8 1650371.6 1911163.6 2642925.1 0 0 2760491.8 0 0 1914990.9 1736015.7 1866688.4 1500604.5 1815133.6 5787429.8 0 1567351 1463402.6 1939915.9 2355732.3 4863560.9 0 2310923.9 1865050.4 1942047.8 1708469.3 2785989.5 0 1948245.7 0 0 1479554.9 1845373.7 1640783.7 1685182.4 1401685.1 2158113.7 0 1635807.2 0 1787688.9 2293884.5 0 1650741.6 1490082 2939199.1 2360453.1 1833449.1 1772893 1558697 1757984.8 1687682.1 1795100.8 0 1933664 930.4422_55.5 C11195 Mitoxantrone 2M+ACN+H Unique InChIKey=KKZJGLLVHKMTCM-UHFFFAOYSA-N 930.4422 55.5 4 930.7904_65.2 0 0 0 4199672.1 9083243.2 3295573 0 2420829.5 0 16821492.8 0 6621349.6 0 9051526.2 7037684.3 11338621.8 2598953.9 6837080 10896458.9 3151449.2 3754665 0 5064965.5 9664869.9 0 4654907.1 0 0 22552911.6 4497099.7 12121912.7 6961603.2 5196209.8 3609140 4255529.1 3143996.6 0 3985419.3 7207991.7 0 6558492.5 0 6499321 3800714.9 6458270.7 14397131.7 4054048.1 5318078.7 4895647.2 3561394 0 0 4918174.3 0 7600763.4 8550316.8 14113131.8 0 4263582.1 7715206.6 4232855.3 0 0 2496127.1 16608839.3 3150379.2 3620884.1 1566978.5 4402876.1 5369202 0 3318847.2 0 0 0 8965485.4 11381099.4 13420938.3 0 0 0 0 5046196.7 0 6278614.1 5484685.2 6304043.1 1799861.3 14080018.3 2092752 10461579.7 0 9986945.6 2055629.3 4890577.8 8197744.8 0 0 0 0 0 9426059.3 0 2660549.9 5142014.7 0 0 1129884.7 3309512.1 6874928.8 0 459101.7 8050636.5 0 0 3074711 5835095.6 0 12982582 12211829 6846104.1 4892853.7 6690686.6 20344000.1 5477372.8 4496718.7 1452269.9 10005985.4 0 13435789.3 3284764.2 5755211.6 7217766.2 8785029.2 12384437.9 0 8036651.9 0 4477919.9 2692684.5 2808486.6 3069917.8 0 7812720.3 8395061.9 8258031.3 0 0 0 0 0 0 0 0 10248890.1 0 5886844.6 5063853.5 0 6162543.4 11716154.4 5032524.6 8294438.5 0 5556417.7 3623742.4 4735015.3 1211845.1 0 3897454.3 6231427.7 2290010.1 7244356.9 0 3406541.5 0 0 0 18762770.1 0 0 1374263.6 4508105.6 0 0 3621714.9 0 12216247.6 6041012.7 0 8955449.9 3607206.7 13879310.6 0 0 11959407.4 0 0 0 0 0 0 0 2607228.8 5065158.8 11205407 7257947.3 12743351.3 0 0 0 5019705.7 1559436.9 8872527.4 5153843.6 3278200.2 3732443.7 6479154.1 368918.7 0 10587303.2 0 0 0 0 5436974.7 0 0 0 11688889 4690671.7 6499656.1 0 0 0 5303834.1 5275956.8 0 0 5722729.4 0 11469099 11986527.9 0 0 0 0 930.7904_65.2 - - - - - 930.7904 65.2 4 931.8794_65.5 4150121.8 0 2291231.8 0 3310135.1 2188364.4 0 5270999.8 0 9159616 0 4831621.8 2860567.5 0 1743183.9 2032051.5 1740788.5 0 2049443.1 0 0 0 2169225.2 0 2450310.8 4281688.6 0 0 2204269.9 0 0 0 1616254.6 2668859.9 2176229.1 1833082.4 0 0 1438799.9 3409685.2 2574282.6 0 2376620.5 3723559.7 2500020.4 2771362.7 3483921 4166811.7 0 0 3333326.7 6756652.6 3121084.5 3369676 3210090 2041238.9 2914407 3417966.3 3052482.1 3027281.9 2412210 1932986.4 0 1574555.3 2490238.2 2537821 1471441.4 2544213.7 3648657.3 3341753 0 4113815.7 3717423.6 2858948.8 8548776.1 0 2672930.1 2130580.5 0 2715343.1 2317915.4 2838766.1 3929717 1804503.7 1536057.7 2025599.2 2772763.9 2088448.7 1338611.9 6595995 1680205.7 1729745.6 2638786.5 2462239.5 2875874.4 0 0 2139954.4 2712314.9 2483991 1383378.9 5594111.9 1385063.9 0 2369327.9 0 2971773.4 1464214 2962777.1 0 0 2229062.9 3519397.4 0 2000075.9 3283962.3 3426197.8 1834172.5 2797963.5 2556456.2 2131800.7 0 3633368.3 2660451.8 2992029.5 2957682.3 2371015.7 2996255.7 0 0 2155264.1 2337271.6 3595196 7281462.2 2577353.4 1060362.8 0 0 1531942.2 3695032.8 1878679 3261673.3 2469918.8 2207520.7 0 0 7820451.1 2678878.4 0 3296697.3 2754114.3 2275368 0 355938.9 2990297 0 2869764.6 0 3957598.8 0 2532003.3 3128504.3 3321579.1 3036266 4050885.2 2664870.3 2856263.6 2450820.9 0 2040245.3 2452970.3 2465526.1 2817215.8 10121869.9 0 2580892 2763290.5 0 1946208.6 3312432.6 0 1890839.5 0 3526121.5 1637560.8 0 0 0 3038938 2622489.9 2713603 0 3731159.7 0 2410747.6 2140658.9 3026164.6 0 0 0 2933924.3 2745914.5 2956432.8 0 1558934.1 3588316.7 0 1022431.3 0 3862280.6 0 1500810.5 0 0 3046770 2878657.2 2428900.1 0 3236282.8 0 2894275.8 2003398.1 2911974.3 8968698.5 2499349.8 2975626.7 2947265 0 3399131 2821090.1 2391042.4 2390998.6 2691248.8 3622295.6 0 0 2246377.8 0 3456540.2 3384628.6 552321.7 3724955 2510385.9 0 0 0 0 931.8794_65.5 - - - - - 931.8794 65.5 4 933.608_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 1774718.4 543451.8 2696975.6 1467492.8 454068.6 2980837.9 1852209.1 1641345.6 921155.5 886182.4 952022.4 0 0 0 0 0 0 1418148 980697.9 1252265.2 841490.7 947302.6 796799.9 1560134.7 619945.6 2943887.6 1227797.7 2389334.2 1234981.2 1248659.4 1794734.7 1098589.1 1505769.6 819444.8 1463256.7 0 1535006 0 0 1056815.8 0 2824199.9 2054024 5726149.1 918708.8 1848194.5 3562256 318073.3 1028219.9 1190226.8 554061.8 1719019.6 1346124.7 2499901.7 786159.1 1156550.9 1341998.4 2897804.2 1443818.8 1260818.9 0 0 0 0 0 0 1209659.1 3736162.8 1167770.5 1525774.8 1864454.5 1433868.5 1395916.3 570048.6 1644081.4 0 1782182.5 4884164.7 1292743.2 1163436.4 1525212.3 1486266.6 0 1003579.4 0 838794.6 0 0 0 0 1132431.2 0 445900.5 554862.9 2238418.5 0 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3903053 6709132.3 4444114.1 12239041.9 5876517.9 4998694.5 5884496 4290964.6 5096392.8 5301417.2 4909896.5 5967125.4 5071567 4975445 5408856.5 6327795 4542157.3 4918932.1 6875989.7 4638496.9 5457201 6232635.1 5842397.3 4859364.4 0 5091819 3976627.4 4241443.9 5565288.1 5020739.5 4090994.4 4953479.6 5752310.6 4637603.2 5118204.3 4456090.7 3861870.2 5189689.1 4052089.7 3991996 4874717.6 3577288.9 6931700.9 6032983.7 4544037.6 4331809.5 4320324.3 4642029.6 5583637.9 5904473.1 7169776.7 5359831.7 7983720.4 5449108.5 6030910.7 5233409.4 3937988 5170229.2 5975464 6111101 4476308.4 6101235.8 5790232.9 12113359.2 6847921.6 6483991 5196793 5016433.1 7824832 5305753.3 6316544.1 4854225.1 6454958.3 5213171.9 6557251.5 5887761.3 5816385 4638772.7 3947769.9 5967027.2 5238322.5 5834063.2 5068829.6 4796954.5 5465949.5 4795745.1 4580479.9 4652002.7 4963528.9 5543753.6 5115676.8 6582768.5 6222008.7 6005984.1 6534378 6795710.2 13150902.4 6773801.3 5195060.5 6081024.3 5772221.7 5244901.8 5036463.9 5377588.9 5874841.7 5134979.9 5842485.3 4890829.8 6204724 4484740.8 4381523.4 5701818.4 4158352 5733032.6 4091658.5 5113553 5854221.3 5020224.6 5395299.4 7375491.1 5601564.8 0 5467110 5010506.2 5712523.9 6275233.6 4844962.8 6508422.1 3500871.4 5305122 5075795.6 4654458.2 4141017.7 4975350.7 936.8045_65.5 - - - - - 936.8045 65.5 4 937.3066_65.4 0 11874189.6 0 0 0 0 0 14573140.8 2266973.5 2887267.7 0 0 0 0 973537.6 2229770.1 11459950.2 0 0 3019362.2 1959064.2 6917162.6 0 0 0 0 4812641.3 0 0 0 0 5045776.3 3535526.3 0 1803953.6 0 0 0 4333354.3 1646495 0 0 6865847.6 0 0 0 0 0 0 0 0 0 0 0 0 6953591.7 0 0 2894315.2 0 0 0 0 0 0 7774654.2 0 0 1398919.4 2790842.8 0 0 0 0 0 0 0 0 0 0 0 4260136.4 0 2688176 0 0 0 0 0 0 0 9494258.8 0 838861.2 0 0 0 0 0 0 4299503.3 0 0 0 0 0 2169006.6 880681 0 0 9748172.6 6306280.7 0 0 0 5667255.5 0 3551808.9 683984 0 0 13693624 1133956.5 0 9417309.2 1146607.8 0 0 4300757.7 8348974.5 9254456.8 6518406.6 0 0 0 6160375.9 1332504.3 0 0 0 2794117.5 0 0 0 1419777 0 0 9108449.2 0 4994537.3 0 0 4895551.3 0 1565471.1 0 2871508.3 9127138.7 0 0 0 0 0 0 2509830.4 0 0 9137947.4 0 0 0 0 0 0 0 0 3043528.4 0 4709440.1 0 2096784 3363845.4 3345834.3 2013567.2 0 0 0 2147590.5 0 2179102 0 0 15164786.4 0 3140605 0 0 0 0 5673697.4 0 0 0 0 1868014.4 0 0 6747993.2 0 0 2903245.9 0 0 6662408.8 0 0 0 0 0 0 2231876.5 0 0 4664665.7 0 0 0 0 0 0 6667258.3 0 0 8636020.7 0 0 0 5167840.8 0 0 18162147.2 9712643.8 2114757.8 0 0 0 0 937.3066_65.4 C08325;C12034;C15104 Amygdalin;(R)-Amygdalin;(R)-Amygdaloside;(R)-Laenitrile;Chlorobiphenyl-chloroeremomycin;LY333328;Oritavancin;LY-202769;2-2-(5-Chloro-1H-indol-3-yl)ethyl-3-3-(1-methylethoxy)phenyl-4(3H)-quinazolinone 2M+Na;M+2ACN+2H;2M+Na Multiple InChIKey=XUCIJNAGGSZNQT-UHFFFAOYNA-N;NA;NA 937.3066 65.4 4;4;4 939.5947_23.8 125227.7 0 0 0 182249.7 82601.4 89787.3 122008.6 0 71447 3421608.6 225647.1 161633.4 194288 541757.9 180632.2 161153.4 627877.3 0 124065.9 409182 224429.5 724196 710229.6 141901.3 0 0 2465629.9 624691.7 59486.9 176135 125184.3 0 128010.8 519949.6 81937.3 210666.6 92599.7 76299.6 87670.5 309132.9 81187.3 363519 462083.3 1502691.3 0 109487.2 59365.3 0 0 0 0 0 0 0 720430 0 0 0 0 402348.8 19694.7 397750.5 20364 248393.5 1426007.8 131829.9 0 72304.5 0 0 756740.7 553545.5 1090876.4 0 0 0 83925.3 1282106.1 652088 30589.8 0 2714327.8 0 0 4875.5 12443 275918.1 674817.9 0 0 1053529.9 567564 639427.6 0 0 731816 0 0 0 0 0 0 3725881 140858.3 110039.5 181538.9 81800.7 67825.4 0 246512.6 122624.6 115614.7 185082.2 0 154695.7 54106.5 142226.8 269037.3 373235.7 130491.4 0 979326.2 0 226823.2 322589.5 0 146565.8 213899.4 150119.1 221774.9 1393532.4 102256.1 126981.4 244672 657168.2 378990.7 0 373924.6 223398.9 144740 367005.4 1429581.2 230810.9 0 1446146.6 0 0 0 0 0 0 60190.5 337772 0 377403.1 0 391783.1 296985.8 170772.8 115434.8 106907.5 995247.3 142157.4 1119037.2 0 69647 29902.3 211117.8 485612.9 306955.8 198087.9 735843.2 0 0 19075.2 82405.2 342373.9 2367313.9 154449.2 221371.8 254094.2 178823.3 117352.7 1399547.9 86330.5 109260.8 117827.8 0 100844.9 78837.5 286407.4 36319.7 2209274.6 112071.9 97146.8 0 0 0 0 0 4412930.1 339058.6 135869.9 172917 165488.8 155403.4 292541.4 152107.2 498419.6 1154716.2 183187.3 125474.2 716396.4 461621.1 195067.3 411867.4 259493.8 344848.4 383465.1 153449.9 374504.4 0 0 206854.7 186787.3 0 304727 212552.3 295875.5 346169 204430.6 245303.4 226544.6 0 180279.3 300233.5 400659.4 173722.9 175121.3 166721.9 794497.2 183910.1 0 0 0 274276.1 939.5947_23.8 - - - - - 939.5947 23.8 4 939.8602_65.8 0 0 4428641.3 3541106.3 3943516 4659296.2 5092769 4940256.3 3413286.9 3438954.6 4835781.6 3855505.3 4401271.2 5027557.9 5161895.7 3721076.2 4057070.7 4047720.1 3403327.4 4359795.3 4345380.9 4787709.1 5020706.5 4780302.3 3838833 4022691 4114775.1 4966487.7 4489965.5 0 4256528.7 0 3767341.4 12194631.4 4123383.2 4156884.9 3833712 4365442.6 4951426.3 4561876.3 0 3420470.5 4028295.2 4010065.7 3705772.5 4947448.9 0 0 4416035.1 3252423.7 0 0 4493841.8 5230713.6 4418373.6 3128252.2 4193066.6 3555474.8 4037044.2 6079321.7 7445954.4 4870661.4 5890597.8 5001593.9 6291448.6 4726490.1 4673362.7 5144775.5 3353959.8 4010701.6 3694002.8 3031285.9 2960663.3 4702612.3 3774547.8 4872982 4066108.8 5224640.9 4339720.1 3646758.9 0 4507436.9 2869382.2 3870592.5 5335301.6 4456942.8 2449894.3 4928953.3 5312466.3 5321442.2 5501360.2 3783383.3 3973170.3 3043578.4 3693063.2 4269864.8 3214895.8 4018457.5 3815187.8 9775485.1 0 4451799 3221569 6645381.7 4303507 5317805.3 3021660 2898900.5 4354411.8 3662055.9 5143979.8 6481856.6 2864283.9 2811945.7 3521293.4 3174380.4 4017731.4 5701568.5 4611020.1 3537025.7 3425293.9 3386717 3107767.7 3012148 3225621.8 3529087.9 6300716.9 5521832.3 3687393.1 4147274.2 4593055.1 4178171.5 5622405.1 4792712.4 2832235 5936216.2 6319901.3 0 5813913.4 6326620.7 6184195.6 2737921.8 6156796.7 4942491.8 4469177 4892019.5 4416834.6 4754429.4 4336537.9 0 5007990.9 2732055.9 5787400.3 6268079.5 4202181 4415610.3 4032550.4 2725170.4 4260340.5 4042636.3 3531262.4 3862033.3 5193561.9 3520783.1 3910592.6 4663274.2 4867024.2 3327498.1 6018740.7 6166217.1 4644320.7 5362446.9 3747755.2 4393976.3 2142798.9 3950905.5 3709450.9 5693142.8 3826505 4061400.1 3583983 9781416.8 5255292.8 3266611.8 6083450.8 4734916.1 4861245.8 3826645.9 6333694.6 3631532.9 3725243.8 5421872.1 4419066.7 2763904.3 2674529.9 4449896.3 4126365.4 3866584.6 0 0 4337361.4 3104764.2 3905153.8 5043834.1 4771043 5441723.4 3836475.9 4899403.9 5432140 3805386.8 4763579.1 4497709.7 3856921.6 5575809.7 4735509.3 5481884.8 3686020.7 5214866.2 3333428.2 4073107.2 3808431.9 4458545.8 4296895.1 3864367 4622062.6 4547225.7 5646637.5 4277630.7 4880996.6 3642847.4 3639049.9 0 3863851.2 4491473.7 0 3983922.5 2847911.5 4843818.1 3869439.3 2662598.6 4986787.7 5162535.4 3673514.6 3290600.1 3360363.2 11363928.2 3302664.4 939.8602_65.8 - - - - - 939.8602 65.8 4 940.8173_65.7 17550627.7 17870239.6 18641772.6 16961798.9 14385772.5 13793053.5 15511858.6 17868652.9 18295580.1 17287377.7 17442408.9 18495806.7 16972534 16868286 18347845.8 16507542.7 14791716.5 16035437.4 20923553.2 18550914.8 21021564.9 17052620.1 12729937 16418361.9 16257364.9 19052769.8 18920874.8 16806013 18709312.1 14241155.5 19355195.1 12056078 20965000.7 18192980.8 17547413 18680804.2 18390147.9 17378791.2 16877342.7 18122858.3 18719222.9 15174139.5 16957822.7 12993963.3 18144156.1 16492504.3 17680458.5 15413979 17999856.6 18424498.6 16686942.8 15601508.8 18310668.9 17709748.3 21080300.8 15982015.1 19282667.1 20953180.4 13480118 15107822.9 15566713.2 13292872.6 15662690.3 16670994.1 13985427.6 18847620.6 12745443.3 15541229 18323529.6 18828208.3 15309085.4 16904843 16340387.7 18314717.4 16125648.6 17219053.5 17900393 17094775.5 17249690.1 18892521.5 17463294.7 16850010.3 18419728.6 18717339.5 16394109.8 16591213.3 20868082.9 18227319.6 17951285.4 17177292.3 15835406.9 16798115 19008955.4 15041609.3 18825570.4 16550526.8 20274721.5 17772607 17218577.4 16963068.3 16346111.2 16633006.3 16292172.8 17914396 17712532.5 18071110.7 18834179.4 20258137.8 15444886.4 18097940.9 17015360 18109306.5 19658121.1 16859571.8 16831932.3 19314816 20634347.7 18259338.4 18598337.5 18930098.4 15813464.4 19344814.9 17517560.3 17690391.6 20334569.2 18321171 13025151.2 17308933.7 18014351.8 17616521.4 17058376.5 18941827.1 16970211 19759187.2 18271888.4 16972509.4 18441858 7632527.5 17962734.6 16485445 17269796.3 20064755.6 16917051.8 16405901 18091073.8 16200072.3 15704258.3 15387487.1 17230233.3 14164300.4 14002893.7 16694851.3 14848477.5 20309607.4 13828953 17889387.6 16500892.7 17034401.8 16469080.4 18091203.3 17416829.3 17823845.9 16398074.9 20281834.8 17800453.9 21357572.3 19530861.2 21280668 19770270.7 15676658.8 19054004.7 19315131.2 18691790.2 16198669 18133819.4 17097395.8 18461542.9 18526459.7 20203733.1 17317907.7 18051444.4 19790802.6 18000392.2 14881627.3 15509300.2 16900942.5 16479515.4 18721890.5 16789090 16871248.1 18341296.8 17048498.4 17964242.3 16650480.3 17063133.1 18030237.4 15461669.6 10513045.8 16695854 16315649.9 16551793.7 15749461.3 18675406.6 14007643.5 18208962.9 18089873.6 14586945.3 17466272.4 18806641 19820567.7 18952265 17388603.5 16176210.8 16985691.4 18852427.7 17170475.2 19930058.4 18359108.5 18691553 19408964.1 19291031.9 16448815 16132193 16940920.8 17900298.6 17416461.8 16766322 17601794.6 17630567.4 18689036.5 18336214.7 18653520.3 19836113.4 18887546.1 7487967 19431399.4 18757506.2 17913149.6 20026606.6 17245502.6 17737145.2 15376945.5 19313400.5 17123443.5 16904907.1 16090153 17093469.4 940.8173_65.7 - - - - - 940.8173 65.7 4 941.3208_65.7 23503676.5 23863136.6 11438212.8 18860531.9 5147639.6 11429714.2 5460666.5 6585097.5 13509956.7 6745923.5 10537248.9 14286309.5 6729838.4 6102727.7 6619040.3 11376134 5701575.8 5602660.3 7087138.7 19044501.9 6909937 5810434.9 4704189.3 5922813.7 27794968.6 6408698.2 14415389.3 19819369.1 6011233.5 10689207.6 6497949.3 4661196.9 7253172.7 13255931.1 6352937.6 6957049.1 6755159.6 6094563.3 5892822.3 15444963.4 16121085.8 16099026.4 6438011.4 5215842.6 6735013.1 5866922.3 6190670.1 5522281.9 16289222.9 24744256.7 19164910.1 22536968.1 11216550.8 26356219.3 17578300.7 5477317.7 6035055.9 13949638.8 4882212.3 9182819.2 5462183.7 4564134.2 5105425.1 5609356 19842745 5928080.5 11079027 5698846.1 8977236.9 6182440.3 5410251.9 9461328.1 10466624.6 6423309.8 24451944.4 10580998.9 9266295.4 17830079.2 10295599.6 6192530.9 12662704.7 9889169.6 10676356.8 12685574.9 5506547.6 5200652.3 10594701.4 18279604.1 9688469.5 11462726.4 5370469.4 5502598.5 12074251.3 4739921.4 5540328.4 5505501.4 6025905.5 15971034.9 12480538.2 32266532.6 13634188.6 27861708.6 20028936.1 11432527.4 16228507.9 11031946 7498198.5 7610008.5 5561721 6469352.9 9418487.6 10540301.8 12586259.7 6072300.9 5845580 6872315.4 11454189.9 9911112.8 6949932.8 6962538.8 10295953 7128523.5 11276124.1 6537249.9 11839434.8 11707211.1 10262359.3 6838364.7 11762441.1 6497408.5 6219234 7620080.8 6506871.5 17155441.4 6942000.7 6597354.8 6915770.6 3466111.6 6526674.1 6334962.4 6700454.7 7446022.3 6185231.5 6513188.6 6533545.1 6255411.5 21182071.6 28553420.7 31993719.3 15968177.5 4603841 5736405.7 8984099.6 6785896.2 8226954.7 5839292.5 10630270.5 17985814.2 5070387.8 8851009.8 5677627.2 5344110.5 5214000.7 6309112.5 5710177.5 11224870.5 6018608.1 6748206.8 10649503.9 5019523.2 15703179.8 6206805.8 14803523 13332339.1 14073045 31261502.3 11246064 14179648.4 6908788.2 11303690.8 5853498.8 6939480.4 18679026.5 25528159.5 5519457.3 5799884.3 29177223.5 6328006.8 18827400.2 5748947.1 6440014.7 14752960.6 6049806.7 11528596.3 5671718.9 11795321.5 10289235.2 16531129.6 14250917.2 28942616.1 12009214.1 11521292.1 9971990.4 13096175.3 4818472.9 14307483.9 7153741.3 19875607.6 9540983.6 17609688 14241905.9 8016971.1 20598966.2 16940518.2 10072574.5 4515866.3 18167748.6 10163753.9 5105141.4 5220586.6 4855126.8 9170520 18273797.6 18066099.9 9986265.9 10631332.3 4137335.2 12202939.3 8378334 5323191.9 17047302.4 4594720.7 5563284.1 4695652.4 5984051.4 5217542.4 4902704.8 4666495.3 10430683.6 9721486.9 8629292.5 3955785.5 8814457.6 23049250.6 14913652.8 26298540.4 4231881.4 941.3208_65.7 C10286 Doronine;48-Secosenecionan-81116-trione 1520-dihydro-12-(acetyloxy)-20-chloro-15-hydroxy-4-methyl- 2M+Na Unique NA 941.3208 65.7 4 941.3518_65.6 0 0 0 0 0 0 1623166.1 0 2450356.6 0 0 4428894.3 0 0 0 0 1294771 2023539.1 2759978.8 0 0 2140441.8 1435911 0 0 1845192.6 0 0 0 0 0 3037349.5 1802104.6 14400401.9 1378982.2 0 0 0 0 21035834.8 0 0 0 0 0 1601152.9 0 1775168.1 1844739.9 0 0 0 0 0 0 1312548.3 0 0 0 0 2705558.1 2406798.2 0 0 0 0 0 1702402.1 0 1928422.5 2719855.4 0 0 0 0 0 1488823.6 0 1995370.2 1713929 2305601.4 0 0 0 0 0 2129855 0 0 23327929.9 3461888 2343859.5 0 0 0 2078529.1 1756956 0 0 0 0 0 0 0 0 2938106 0 0 0 0 0 0 0 0 3842523.1 2666783.4 0 0 2633638.9 2337512.1 0 2038922.6 0 3161477.8 0 0 0 0 3633858.2 5159544 2616075.8 0 0 0 3314125.8 0 0 0 0 0 2058395.7 2872122.5 3145219.3 3706043 2549948.3 2443849.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2341715.7 0 0 0 2133150.8 0 2038966.3 0 0 2427471.9 0 0 0 0 16659543.2 0 0 10761859.5 0 0 0 0 0 17436919.8 0 0 0 0 0 0 0 0 0 3115521.3 0 0 0 0 0 0 0 0 0 0 2038413 0 0 0 0 0 0 0 0 0 0 0 0 0 2183333.3 0 0 3189931.3 0 0 0 0 2277866.6 2528194.3 1947553 0 0 0 0 0 0 0 0 0 0 3026601.2 0 0 0 0 0 0 0 941.3518_65.6 C08438 alpha-Amanitin M+Na Unique NA 941.3518 65.6 4 941.8209_65.7 7883832.8 11373819.9 3430235.3 6036335.4 7551795.7 7465119.8 10821024.8 6487215.8 10029849.1 5587321.8 6466833.7 10151807.3 3015142.8 3137120 3527621 3007994.9 5973772.7 2985700.1 5738681.8 6664369.1 11550422.4 5537189.1 2846964.6 5028687.5 8866220.3 6686999.6 10097905.9 7881792.1 5290567.3 2799111.1 5401012.1 2655120.7 3378508.1 4953950.3 3124403.1 3528209.5 3328749.5 9614982.3 7897325.8 3373174.2 6377616.2 3155553.7 3232056.1 3504153 3418958.2 3214579.9 3326935.5 5023742.8 5956968.3 8975747.7 9143120.7 5036568 9251682.2 6109172 6601429.9 2205067.8 6890802.1 7280130.8 4122972.5 5639629.1 6971788.6 2314122.4 4981487.8 2302508.4 4434943 7706898.2 2021514.1 5461730 5713135.9 6191934.2 6601507.1 2167099.7 4907642.1 10293362.8 13861897.2 13015583.7 5416777.3 5110353.9 2563497.1 6609561.5 8615344.1 5077200.3 6749185.2 6420374.7 4400927.8 4343457.9 6531225.4 8466107.7 4711662.1 2565001.5 3715118.7 2346241.4 5207431.9 3503180.7 4724689.2 4771200.5 4513473.6 7821290.6 9095381.2 9023066.2 5848598.4 4348922.5 8332679.4 4460900.8 8878889.9 10749115.8 3431484.3 9347172.3 3905161.4 6238661.7 5031776.5 5132060.2 7280885.8 7312143.8 9504821.5 6747165.2 3370211.3 4671677.4 4971009.6 3231065.4 8228613 5038181 2926923.1 8869201.6 5565322.6 3105598.3 2981371.6 7755750.1 4954749.3 5758616.6 2959906.9 3491047.5 11096393.3 8541752.3 5327654 2929124.1 5183783.6 1639756.5 3212088.3 3005118.8 2815876.6 3768717.1 2943688.7 5483797.9 5643250.8 5036711.7 8729220 8730284.9 13417200.7 4648206.9 8532474.1 4481061.6 6289001.3 3182641.5 4195160 2774656.9 6140692.2 5171345.7 5934029.8 2811891.1 2717949.9 4432464 2667250.5 5165628.7 4543254.7 7227603.1 5096738.5 3130881.8 5064910.7 6774904.6 2889976.1 4926643.3 5349561.6 10234047.6 11668124.3 12373374.5 9285478.8 6368446.1 10815467.6 8482144.9 6985913.4 3367299.6 8960060.1 2605669.1 0 3083537.8 6872325.6 7063634.8 6097652.1 5423365 6163879.5 3029353.4 2974442.1 3923887.8 5539186.5 2984110.9 9773498.1 10394104.6 8871605.3 4785467 5857309 4121821.4 6555118.9 1454567 9186784.7 8937144.3 6293544.3 10270660.6 7650550 6044518.7 6768660.5 1992447.9 11923836.7 7733944.4 6141627.8 3409071.9 4954252.8 4356564.8 8464990.6 9496901.5 4342244.2 7567188.7 9140585.2 8626028.5 8174226.6 9501189.5 5043868 7729081.5 8195099.8 2276147.7 7132501.6 2311712.7 4653711.5 4200665 1842381.7 2602051.3 7160997.1 2137800.1 7835626.7 4023988.1 4138034.9 4557107.2 3886807.5 6591809.9 8707446.7 9470856.9 1972868.9 941.8209_65.7 - - - - - 941.8209 65.7 4 942.3232_65.6 3272197.4 0 4363783.7 2688413.4 2983675.3 0 0 0 9182855.6 0 4571405.8 3031896.6 0 0 6062572.5 2829587.1 2574995.5 16615708.6 3927636.2 3587204.1 0 12632159.5 2807901.6 2913096.9 3211919.3 5249959.8 0 0 2854365.3 7274725.7 2649841.4 0 2378594.9 2600341.6 10712529.9 7558179.8 2877184.7 2948352.7 2825202.8 6916223.1 3446565.3 3040538.2 0 0 2934030.7 0 0 2829780.2 5200174.4 0 2283457.5 0 2513420.8 2398911.6 2383020.2 4628617.6 2993148.7 2901376 0 6458284.7 0 4952263.6 0 1481053.1 2544140.4 2756900.2 1421790.2 0 6357996.8 2504825.3 10913701.2 3091337 0 2987027.7 0 0 5719752.4 0 0 5643817.8 4228067.5 2442220.3 9937079.8 0 3463307.3 3655131.6 968457.9 1838069.6 4109885.9 0 803528.5 2945690.2 6693764.5 11667664 1259591.9 0 0 7605578.4 951795.7 6603243.6 0 0 7139958.2 3417395.7 2605300.2 3579532.1 3841887.4 15136339.4 0 2762880.5 5012422.8 4476958.1 0 3447800.5 2814152.3 2013914.9 1807502.6 4333867.5 2745820.4 5094236 0 10974244.7 2868351.5 0 3637490.4 3101604.2 0 2366873.7 6221307.7 3611641.5 0 4847277.9 1483202.9 2359419.5 2421870 0 4004800.1 0 2106277.4 2792616.2 0 2825259.7 0 3008929.1 2793809.5 1415837.4 0 0 7623544.4 0 0 2581781 2874656.8 2281955.8 0 6981664.3 2106176.5 0 1020797.3 6571971.4 3161777.7 2183074.6 0 3076587.7 7345277.1 2148943.1 0 2220890.9 2895959.4 0 3074370.5 3931338.2 3805550.4 0 3611927.1 5308849.4 4122280.5 1631010.6 2756035 2809478.5 0 5746379.3 2154823 0 4040509.3 5320676.1 2973938.9 2989254 1879078.7 2622433.2 7577987 2609445.6 3897146.1 9389786.6 4012497.7 4206971.4 11974349.1 0 10673036.8 0 8319297.6 7434233.6 3134342.6 2251466.2 4335572.5 4704866.8 0 0 8951831.7 0 2568078.9 0 2987906.3 4020501 0 0 4150570.2 3529213.8 3527523 3913546.8 8711816.7 3327068 0 2041035.8 2364032.7 14052305.2 4377361.5 3993603.8 4813653.5 0 2777307.7 2498407.3 3772439.5 2064642.4 0 1618185.2 3211805.8 3257582.4 2554274 2982119.3 2669604.7 3409571.2 3262066.6 2133560.1 948832 8010704.5 0 942.3232_65.6 C20588 Tetrabromophenol blue M+H-2H2O Unique NA 942.3232 65.6 4 942.87_65.4 5864864.3 0 0 6482679.8 5171012.4 2821496.6 2125907.9 832583.5 2515222.2 4615070.3 0 3015435.9 2287073 3271852.5 2419381.7 2053437.3 3875155.7 2907431.7 4500309.5 2379629.4 4393299.2 1174949.7 2677008.1 0 2349417.4 2600772.4 2619670 5600611.6 0 1517660 1152265.4 6421533 2581418.3 1758114.2 2789257.1 2877478 3396432.6 1081882.4 2747247.2 1751803.3 2395498.1 2078387.7 2854204.8 4532453.8 5151293.6 4294021.3 5174350.1 7322621.3 0 1608263.6 5261807.8 2964873 0 2504896.1 3426968 3331152.2 3328329.2 3558549.1 2761092.8 2840943.4 2439593.3 2410361.2 2780220.9 2485478.6 15255825.2 3351551.5 2634101.6 3166880 3598964.1 3177039.5 3130377.8 3275927 2488109.4 3345217.4 4318222 2427622.1 3249199.6 3068197 2622760.4 3552483 2835957.2 3630402.1 2871915.7 3700460.2 2231044.4 2446752.5 3120096.9 2736825.4 3020535 3316448.4 2709862.1 3466367.8 2670395.9 2720870.2 3343136 2133215 2882046.4 2469311 2623223.8 3085612.5 2820697.2 2631371.4 0 0 1769049.2 2224421.5 4188028.2 3199615.6 2451387 3929638.8 3124824.9 2585471.2 2049674.5 3556981.6 1857770.2 2738049.6 6672582 3404173.1 3702791.6 3105004.5 3025096.4 2834300.5 1436509.5 3578305.1 6062975.8 3196601.7 1711014.1 2705499.8 2759015.2 914967.3 777000.4 4278115.7 3898566.6 3071234.6 2395593.9 2525043 3691528.3 0 2521410.1 7757296.3 2955023.2 3466130.2 3064067.9 535655.8 2932007.2 3853592.9 1122225.4 4096837.5 5289010.7 2437098 3598878.3 0 965453.4 712286.8 4274156.3 0 3494059.2 3571970.4 2451903.1 4661641.2 2124848.8 3470285.9 3245901.7 6328613.6 5353059 6361507.8 3366765.3 4152532.1 0 3088003.2 2505069.3 4081155.5 1632739 2290625.7 1460075.3 2850222.7 4058752.5 3051327.2 4791253.5 5946968.5 3478448.3 4992900 0 3546715.4 2785189.1 2413683 1162063.3 2790569.2 3166450.6 3724751.7 4709158.2 2692791.3 2152157.8 1267725 2255146.4 53523.7 2172270.6 3008314.5 0 2926189.4 988357.6 1807968 2561107.4 3071113.8 2736567.2 2975698.4 3327590.4 2531240 2157067.6 5397890 2409489.3 2129411.9 3661980.1 1938572.4 3677455 2901937.6 3277633.3 3667628.5 6127348 3369799.6 4091589.9 4046909.4 5276242 2705765.4 3799977.8 0 2186257.8 2466823.8 2131910.2 1343323.6 3012307.6 2256278.8 3061867.6 2872797 0 4907215.6 2553800.4 0 2635545.4 3130336.6 3202672 2179577 4362133.3 0 0 0 6614988.6 942.87_65.4 - - - - - 942.87 65.4 4 943.448_55.1 0 0 0 0 0 3165462 2340299.2 3148995.7 2025269.3 0 0 3066532.7 2168644.6 4233673.9 4016318.2 3427115.6 1864836.4 21829497.8 3710315 4807080.1 2069550.2 4623177.6 0 2671994 2225447.3 0 0 0 0 3266595.9 4369892.3 3014405.6 1577695.1 4093687.9 2857638.6 3065253.6 2310457.2 0 2235542.7 0 2158288.5 0 5258596.8 0 0 1293393.4 3675770.9 0 5187533.7 0 0 0 0 0 0 0 0 0 0 2518937.5 6902557.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 856043.4 0 0 0 0 0 0 6137141 0 4764744.8 0 497969.7 0 0 0 9270.1 0 1088133.1 0 2496149.2 0 0 0 1483854.5 0 0 0 0 334442.2 0 0 0 0 0 0 937673.3 7608071.1 7658796.9 0 1106184 0 0 0 0 0 3839239.5 1316922.4 0 0 0 3143776.3 0 6048609.2 0 0 0 0 12618228.4 2993491.2 0 0 0 0 0 0 0 0 0 0 0 1007381.8 1022972.1 0 1478627.4 1009921.1 0 0 704703 0 0 0 0 0 1594026.7 0 0 5656940.6 2770097.3 10310041.5 0 0 0 0 0 4515377.7 4479960.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11280306.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10126867.8 1359401.4 0 0 0 0 0 0 0 0 0 6671178.3 0 0 0 14305829.5 4652594.1 0 1839140.4 4157285.6 2225884.9 0 0 0 0 1486460.8 0 0 0 0 3885961.2 0 5238760.7 0 0 0 0 943.448_55.1 C01610;C15743 Puromycin;Cyanopeptolin S 2M+H;M+NH4 Multiple NA;NA 943.448 55.1 4;4 944.4101_55.3 2530774.9 0 1699048.5 0 2536911.6 2701030.6 2430233.7 2262876.8 1765008.7 2448844 2572087.1 2396812.1 2688753.8 3140022 2188773.4 2746809.7 2829839.4 0 3476757.2 2226765.6 2102839.1 3583299.3 2194877.7 3138518.6 3099752 0 806620.7 4320489.4 2971777.4 3703742.6 2436823.7 2661190.9 2608906.7 2424440.7 2689686.6 2880692.9 2496550.2 2587366.4 2781814.2 2790558.8 4471113.4 3085605.6 3355046.5 2163705.1 1461117.2 2932340.9 3022448.8 2147242.1 1628167.7 1411150.5 0 0 0 1202086.7 2657806.1 3422760 1897963.3 3082957.4 2430807.1 2473616.6 2239387 2168480.9 2584402.2 2433144.8 2756598.7 2328972.1 2875102.7 2918381.5 3373451.1 3405864.1 3756103.2 2785372.9 2463750.1 2648588.5 0 0 3342149.4 2580860.3 2591382.8 2642735.1 3194340.9 2468762.2 2041093.3 3029297.9 3078011.8 2426656 3323040.4 2808366.5 3634556.5 2133410.4 1911562.7 1770449.3 3822943.4 2687607.9 2149830.6 2667560.5 3629942.6 1317789 2005157.1 436927.3 5458521.6 1931725.3 0 2528499.3 2630142.3 2972296.9 2264384 2857986.2 2614793.2 2007436 3250219.9 2859512.6 2462261.1 2034594.5 2111104.1 2736744.2 3044043.6 2238934.5 2174735.2 2749500.9 2108088.1 2936883.8 2158410.2 0 2348649.3 2806691.8 2456019.1 2623022.4 2473121 2143128.4 2187545.4 2403942.8 1789910.1 2295952.7 2296154.9 2792234.6 2336096.1 0 2985773.3 2172771 2066152.7 2259943.4 2964817.9 2603639.6 2440862.5 2662537 5528127.1 0 3682133.9 0 0 2741808.4 4193077 2647188.2 3389257.4 1979581.7 2078856.7 1722932.8 2099163.2 2926227.3 2786574.4 2552944.5 2146770.4 2553220.7 3529771.6 3253173.4 2682838.3 2533980.3 2939073.6 2997279.2 2966755.7 2658516 2372633.7 0 2627183 3053058.3 2913199 3046884.3 2329867.1 2183185.8 5127623.2 2622977.2 1891237.9 2262315.1 2564365.1 3097170.8 2393967 2791757.7 2168459.7 1951620.1 1830721.8 2470022.1 1587162 2339033.3 2852098.5 2588676.4 1652770.3 0 952452.2 0 958252.4 1480799.5 2790256.8 2618008.4 2795830.7 3238732.1 3355898.2 2558333 3305578.9 3292165.5 3765041.1 3185207.8 2909825 3113166.8 2688650.3 2824867.2 3634121.7 2457123.9 2146747.4 3204623.8 2612715.8 2102418.6 0 0 2579582.2 2507497.1 3126053.4 1856904.6 1925652.3 2030636.5 2066906.6 0 2671897 2003580.6 0 2549151.1 2473378.9 3200391 2872281 2823719.4 2074583.5 3147418.6 2006393.9 3946274.7 1048877.5 1811805.7 1858340.3 944.4101_55.3 C06970 Doxazosin 2M+ACN+H Unique InChIKey=RUZYUOTYCVRMRZ-UHFFFAOYSA-N 944.4101 55.3 4 946.4072_55.7 3473373.5 3822763.7 2862670 6019120.2 3845781.2 4010241.4 3672949.7 2851618.4 3848315.1 3949325.4 3692015.4 3388905.4 4774280.3 4024825.3 3496818.1 3670851.8 3940746.6 3904308.1 3804494.4 4064829.4 2726382.4 3861196.4 3427223.5 4422367.3 4185215.9 3291350.6 1433609.5 4697408.9 2850128.6 3373437.1 3382417.3 1602740.3 4575735.7 3492909 2780213.8 3019449.1 3388679.8 4441226.7 3692783.3 3878823 4801212.9 2503984.2 3642546 4014236.6 3634832.8 3632920.2 4523263 3144198.4 2583515.4 2449128.3 3949287.6 0 0 6223783.6 3961419.9 4745993.6 4602393.7 3292495 4492614.2 4502091.4 4052174 3428902.1 3842637.2 3193762.6 3181265.2 3342580.3 3558021.1 2673713 2758864.6 4257863 3526909.8 3407208.3 3883479.5 3783672 4913726.2 1332829.5 3211864.4 4574168.9 2501547.8 3735130.6 3042748.7 4071485.9 4318811 4014940.2 3664962.9 3023984.9 3871609.2 4238970.8 4211389.2 2789989.5 3566720.6 3175387.7 3099519.4 3192240.5 3263948.5 3509839.6 3280933 2008899.9 3323781.7 2918323.9 4437268.2 1727086.6 619815 3596136.8 2900712.4 3695539.2 3236585.7 4207957.7 3704827.4 4383754.2 3285921.6 1855836.1 3063211.3 3801205.1 3925261.1 3729319.3 3646433 2975052.7 3944725.2 4242726.7 4161597.2 4096599.7 3122545 3245088.2 3937238.9 2631880.8 4272690.7 3196422.8 3285467 4104421.5 2983593.8 4107557.5 3765736.9 3916161.7 4305656 3859247.7 4379914 0 4418590.3 3339851.2 3474084.3 3507791.1 3258960.2 3948490.1 3406874.3 3673557.5 4637857.2 0 0 2947525.6 3603341.4 8393921.1 3521355.8 3033656.8 2911033.7 3157945.4 3858704.6 3216308.5 3429187.7 3751469.3 2854536.6 2845934.5 3100441.3 3318009.7 2807067.2 4060056.7 3579002.1 4366559.6 3363935.5 3876301.3 3653838.1 3808648.8 3965153.9 2853969.5 3369585.6 4531891.3 3727583.8 2822091.8 3481094.1 3791552.7 3414451.9 3868037.5 3152493.4 3804530.3 3511450.7 4199359 4159572.9 3379109.4 3487848.2 3517641.3 3875815.6 3661422.4 3627032.8 3255043.6 3692819 3646823.4 2803150.2 4218411.7 2757134.8 2152891.9 3005775.7 3549878.3 4852604.4 3003464.1 3583539 4192216.9 3996058.9 4302134 3523045.4 4716278.8 3470934.4 4357698.6 3531590.8 4071289.3 3929019.9 3023571.1 3586987.2 3776650.5 4107636.5 3689553.1 2546985.5 3926906.9 2067811.1 4252085.5 3565446.9 4148501.3 2376329.8 2812849.8 2791042.3 3007908.4 2906397.9 3142191.4 3279190.5 3303992.5 0 3539096 4705781.7 3491134.6 3513163.8 3461639.5 3330970.2 4779096 2850792.4 4818672.7 2669795.6 6067106.3 3326563.7 946.4072_55.7 C07349 3-Demethylstaurosporine;3-Demethoxy-3-hydroxystaurosporine 2M+ACN+H Unique NA 946.4072 55.7 4 947.368_55.1 3545721.8 0 3530077.3 2825586.4 2750379.6 3906336.4 3456774.1 3691855.8 1921880.3 1065705.1 4077894.6 3782327.8 3171610 2899059.2 2495158.6 2911407.6 3391237.4 3966373.8 2905546.1 3526254.3 2598375.6 2963771.1 3756673.7 3813029 4607961.3 3559834.3 4333104 1892179.6 3966334.3 4228795.1 3965382.5 2092363.6 4239521.4 1586707 1933004.2 2149178.6 3888979.3 3037639.9 4254715.8 3865692.4 2838152.6 3590296.4 4162605.3 3547715.7 3291074.1 3645445.6 2808112.5 2126177.2 0 1720233 2667182.5 0 1612105.2 1751099.9 2298149.8 3248904.2 4451204.6 4135639.3 3443277.1 2559404.6 2955461.6 2100105.2 4253178.3 4774565.1 1254950.5 3634948.9 2875667.8 3417056.8 3235130.5 3744427.5 4731941.1 3910944.6 3238236.9 3935843.8 1349032.6 3312726.3 2697469.6 3518129.8 3092198.8 3527998.8 4216435.8 3651895.4 3986920.9 3597685.8 3296829.6 3775362.2 3429164.5 3179063.2 3632493.7 3571181.1 3741915 2042949.6 1567697.8 2779695.2 2786320.2 3304303.9 3146886.8 2890388.6 2874962 0 0 4195224.5 0 2699459.3 3249985.3 4009290 3428608.4 2802603.6 2807775.4 3670104.3 3463111.7 3341956.1 3006026.2 3621430.7 2462182.5 3346300.9 4466848 3571522.2 4279761.3 3921052 3134983.8 4348730 2755952.5 887419.8 3982759.9 3470923.4 3388016.1 3372879 2016380.3 2614431 4218348.7 4384459.7 3597676.9 2971221.9 3731638.2 4033426.9 3520228.3 0 2860248 1198716 3104502.1 2228915.9 1896825.5 3794832.5 4497276.1 3182857 2146525.1 1922713.4 0 0 1478719.2 0 2771663.8 1253180 3875952 3031345 2690189.7 3843427.9 2207109.3 4336736.5 1447393.4 2184340.5 3812670.1 3102094 3382369.2 2686782.4 2726694.6 3444705.1 3280896.1 4063525.7 3126626.9 2429776.7 3314061.9 2069274.9 3509210.1 3171202.3 4291162.8 3874732.1 2672165.2 4054867.3 3622191.5 3927652.6 3001798.1 3799389 4070691.1 3401735 3612428.5 4429935.8 1490257.9 3687803.8 4235579.2 2949597.3 3292057.1 3793348.7 3873721.1 4147619.3 2437161.1 0 0 0 0 3544451.5 2276873 4041404.7 4402827 4428901.4 3455287.5 3492906.6 3387819.8 4697415 4127403.8 1239916.9 2146213 3782264.3 4750550.9 2616999.1 4072132 3094330.9 2396025.5 4105039.9 3610673.6 2718319 3084362.8 3417960.9 3481165.1 2512001.2 2714225.5 3837936.9 3009983.5 3178457.8 2480041.5 2609848.2 3705221.3 2727227.6 0 3052029.9 2389085.2 3576844.1 2770467 2639785.4 4230439.2 3275273 2280986.3 1840541.9 3024640.6 5065299.1 4093089.5 947.368_55.1 C02463;C17373;C17374 Precorrin 2;Dihydrosirohydrochlorin;OA-6129 B1;OA-6129 B2 M+2ACN+H;2M+H;2M+H Multiple NA;NA;NA 947.368 55.1 4;4;4 947.5008_44.1 1518749 0 671383.3 4435009.1 2944551.9 0 6567709.7 1551612.6 3434964.1 3531705.1 0 226787.5 538868.8 0 5986666.3 0 3651299.4 0 0 3076013.2 2556803.3 0 0 543337.5 1493954.8 1827855.7 627721.8 0 0 0 1211983.5 0 0 994828.7 0 1497262.6 927157.3 928242.1 0 0 0 0 2995046.1 0 798669.8 0 1391305.2 0 1216317.6 1140877.3 0 0 0 1461333.5 0 0 0 0 0 1436065.2 0 0 0 1240267 0 2874471.7 0 1605254.4 0 1590543 0 934733.7 440661.2 0 1502327.1 4031440.2 1068203.4 1771664.7 0 0 0 0 2267431.3 778426.5 6695713.9 0 0 652989.2 0 903481.5 0 0 0 0 0 640628.8 0 4895822.9 0 0 0 0 0 1243568.6 2834653.2 0 1388692.8 1802910.6 0 0 4810389.2 0 0 0 0 3091065.9 1945427 0 0 2689155.7 0 0 0 0 0 0 0 0 4747350.6 7649497.3 0 0 0 0 0 0 0 0 1016140.7 0 0 0 0 1660614.2 3081479.6 0 0 0 0 0 0 0 0 0 0 0 151639.2 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 2784095.3 0 0 1004424.5 0 0 0 0 0 0 0 0 0 0 0 0 0 3939261.7 0 1797691.9 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 698292.8 0 0 0 0 0 0 0 0 0 0 0 947.5008_44.1 C08937 Colubrinoside M+H-2H2O Unique NA 947.5008 44.1 4 947.826_65.7 5849281 1695555.9 2373198.8 2195425.5 1176543.7 875930.4 1049183.9 3856371 1835039.7 1174726.9 2541017.9 998317.5 2711309.6 1024050.6 1496503.7 953064.6 3611261.3 1611615.6 1076730.2 1422593.4 1109779.6 1719671.2 949222.8 3626581.4 3103273.1 1504522.2 3378083.1 2085844.2 1385674.6 4948107.6 1125520.4 1006054.3 1645906 1271686.8 1340926.2 973570.1 1691015.1 918500.3 2999810.3 1374049.4 3996625.8 1573323 1307320.3 2898364.4 1021544.7 2218802.7 2807790.7 1186439.1 2704542.4 2327359.6 6716175.6 4786937.9 0 2038458.2 2551140.2 1245266.2 874305 855617.3 1374126 758043.1 5052095 1889549 1573420.6 1232939.7 722577.8 1168193.7 2380342.4 1254587.5 5387961 2336571.2 927532.6 1003309.2 1496914.2 2525960.1 4453029.4 3913663.5 1213198.1 2217237.5 3719865.5 1055813.8 2646814.5 702348.3 1420981.9 1949219.2 1275815.8 1097018 2431680.8 957837.6 2569933 930210.9 1141006.1 2041738.6 3117968.7 1949429.3 1128597.8 1458283.6 1509696.7 3156583.6 3163114.8 1776739.3 2242477.2 4843504.7 2725841.4 3050793.3 3306817.7 1221812.6 2031163.6 2659427.4 1942862.5 2613679.3 741170.6 3868128.3 2147778.7 2729395.7 1176968.3 4551911.9 785505.4 2635541 653269.1 900921.6 1037900.8 706410.3 1445183 2774088.3 2756325.4 1440996.5 2441543.9 2055942.3 2821477 781447.4 895540.9 2456080.9 642323 771618.3 2485581.9 634353.3 986512.8 0 747437.4 1827952.9 1153146.8 1413269.2 1666250.6 1153850.4 756979.8 766218.7 3120558.3 4294003 5275253 1888674.6 3531339.6 1743965.4 2502049.6 2860640 1147223.6 1118326.5 2003694.2 1604952.1 992795 971755.6 3516120.1 1627417.3 1081288.6 1549699.5 2013970.2 2817061.6 1051228.1 1599494 1072355.7 2370018.5 1129559 1219126.8 1666939 2523269.8 2418376.6 8593456 1145694.4 1458489.5 2836216 2251649.7 2503749.5 3899992.6 1963082 0 1004027.7 959114.7 3851553.6 1224178.3 969866 2050890.7 1186994 827209.5 2108230.1 1264750.1 2006441 1035704 3441404.9 0 3473493.8 4478097.5 3578436.5 6163000.8 4177152.4 1107486.4 2816194.6 2350059.9 2101500.3 1078456.8 1938385.4 2629653.2 1741738.4 2185232.6 2426542.2 3275538 1442907.5 704095.7 1561887.3 1553113.5 803161 881657.6 1316424.9 1929306.8 2814714.1 2309731.2 2033066.4 2587356.7 2913239.1 938292.3 1303436.7 891675.2 1520415 747428.9 943360.9 1769399.6 0 1156109 814201.3 1771298.5 2248084.5 903499.4 2034563.4 1066681.7 1396687.7 6105734.3 3669605 2805523.7 1398711.8 947.826_65.7 - - - - - 947.826 65.7 4 948.4041_55.8 3144851.7 3724073.2 2756840.1 2041658.5 3262320.9 3934503.6 3688301.3 3629492.5 3178426.2 3363720.5 3986556.3 4099679.1 3874536.7 3763189.4 3838965.8 3807423.9 2854642.9 4708347.5 4000240.1 4151138.4 3387306.8 3068434.5 2956396.4 5233263.4 4126648.5 1453818.7 1900578.7 2271887.3 3114937.3 4129086.6 3374332.8 4284199.7 4059748.5 2770535.9 3751804.4 3672354.7 3248897.4 3517470 3275803.9 4350491.4 5387135.4 4809777.3 3713777.7 2398203.4 3634349.8 3794277.2 3251172.6 3308145.5 2290199.6 2445410.4 1881813.3 0 2058125.7 2933778.7 3856835.5 3069202.7 4565813.6 3631227 3845024.1 2607460.4 3785195.8 3179707.1 3190711 3438033 3447240.7 3797172.8 3746890.3 2889882.3 3619408.6 3002988.9 3153344.8 3276666.2 2556056.9 4526268.5 5114744.7 2838264.6 4884190.8 4085505.3 4271405.2 3801109.8 3063159.4 2953544.1 4369536.4 4031568.7 4215843.8 3818111.8 4125337.9 4923013.4 3197538.9 2085469.9 2870054.5 2780913.3 2983363.9 5374999.1 3376074.9 2815085.2 3247159.5 2416398.1 2240867.3 2282428.3 3047401.5 1202500.3 3134521.7 2518353 4313180.1 3222013.5 3041045 2757813.9 3216089.3 3394043.1 3116533.1 3856658.5 3692474.2 3775407.8 4400762.3 4270422.6 3975819.1 2315572.3 3529094.2 4676854.2 2710548.9 3062724.6 3472199.3 3746185.4 4101906.3 4477307.9 3866676.1 2772214 4151258.7 3881795.9 4037781 2776132.3 4827871.9 3386573.3 4621677.8 3183875.2 3427798.1 0 3876434.8 3381503.1 2862455.5 3625255.5 3610201.7 3697845.2 4553316.8 3618937.9 1372252.9 1585299.5 2617656.6 3118471.6 2603912.4 3442581.6 2429607.4 4362037.2 2304954.5 3223551.8 3215180.1 3904748.3 2807508.9 3040153.9 3856560.7 2886921.7 2641001.4 2497428.5 3865895.3 4328426.9 2610067.1 3910926.1 3470408.8 2527775.7 3568238.4 4032594.7 3730307.7 4043151.6 3702203.2 6053528.2 3306481 2782322 3571170.7 3246788.2 2960127.4 2921795.9 3623845 7008093.5 3608833.1 4229314.2 2412285.6 3081901.9 3580298.8 3206486.5 3124242.8 2498852.4 3899970.6 3344024.3 3953257.7 3272475.3 2674516.6 3222525.6 3371287.1 1612445.9 2776373.7 2635701.5 3464299.8 3960963.9 3188687.8 4505888.7 3535786.5 3446845.4 3427925.9 5004927.8 3073859.2 3764063 2726372.9 3165854.5 2619282.7 3068951.2 3452128.3 2954170.9 2733659 2802793.2 2537231 3391830.2 3165960.3 3306997.6 3470743.7 2377053.7 3414033.5 3043418.6 3752738.2 2926095.5 3682318.2 2921671.2 3228579.8 3740050 0 4078221.7 4429107.5 7265181.7 3522819.3 3699880.4 4355618.2 2903717.1 3380720.3 3443639.6 3624980.7 3003926.1 3542380.6 948.4041_55.8 C09679;C15743 Helminthosporoside A;Cyanopeptolin S M+ACN+Na;M+Na Multiple NA;NA 948.4041 55.8 4;4 948.5901_28.4 2413195.3 0 0 0 0 4345419.8 13769562.6 4454359.3 3770642.8 0 3553945.3 0 2077268.6 1761694.5 4270004.9 1811368.8 0 2245529.9 2409787.2 2739050.2 6954942.8 0 11017509.3 0 7571330.7 0 0 0 0 0 0 3531645.9 3391399.7 0 0 4159332.9 0 9231313.1 3787472 4918612.6 0 0 3805051.1 0 0 5462995.3 1658363.9 2696852.3 0 0 0 0 0 0 2743989.1 6922806.7 0 0 3974414.3 5185317.1 0 1430891.5 2947509.8 2985514.4 0 1665399.6 0 0 3866310.2 5707988.4 0 0 2018611.7 10008962.3 0 0 0 3610124.8 0 3747178.2 0 2323827.5 0 4599397.3 0 0 0 4590299.6 7631305.7 0 2877662.4 0 7014560.4 15065280 4110104 0 0 0 0 0 0 0 3236108.5 0 0 2015780.7 10748539.7 0 0 0 0 7652103.4 1916248.6 3720682.1 0 5513501.6 2205911 0 0 2356964.4 2234551.3 902048.4 3368402.4 0 0 3056568.4 0 0 0 0 3252011.9 4870101.6 4030400.2 3772774.9 3946625.7 11150887.6 0 0 0 0 0 8465645.1 0 3291009.9 0 1970275.6 0 0 0 0 0 0 0 0 0 1980174.3 5764180 4215620.9 1989036 0 2624630.6 1587920.2 0 0 3798248.2 0 0 2042721 0 1648159.6 0 2466040.8 3883523 0 0 5817416.6 0 0 0 0 0 4991337.9 4868944.7 0 0 4916580.5 0 4076771.4 14214015.1 5215897.6 4336828.1 3161971.5 0 0 0 0 0 0 0 0 0 0 0 0 4859678.6 0 0 0 1420644.2 0 0 0 0 0 0 1879711.4 2046199.3 0 0 7759825 0 0 0 0 0 7770573.4 0 0 0 4794229.8 0 3498702.9 0 2009141.1 0 2715373.3 0 10931551.3 6217803.4 0 2259169.3 0 0 0 0 0 0 948.5901_28.4 - - - - - 948.5901 28.4 4 948.8096_65.2 2108940.2 2139402.4 3539814.5 2864604.6 967798.6 353234.3 628138 874928.3 485400.2 814007.5 570553.6 448260.8 323299.5 719430.4 343224.6 1028163.5 302586.3 332840.9 342866.3 1304563.2 288543.2 319710.5 552462.7 362560.9 449942.7 1178197.7 916594.3 3008885.9 318842.6 431653.5 536803.7 338323.1 376000.1 284788.6 259406.8 269613.2 1177346.9 759018.2 188590.5 2208940.1 0 0 720460.3 759410.6 536908.9 434720.1 719789.2 202801.6 867888 1891764.3 1194713.8 1553077.2 913777.5 1479307 718518.1 1089901.9 443468.4 575461.2 1099236.6 130651.7 267904.9 478935.9 2696299.4 680638.1 646975.9 2400416.8 848731.3 0 523502.5 1044718 224192.2 250178.8 0 744840.2 1236128.3 2636628.6 222089.8 1140514 93825.1 214556.3 382576.1 0 343066.7 452299.2 118302.3 161535.1 795308.6 0 726296.5 669152.2 1023060.4 0 1109267.3 419296 540763.6 418112.9 356840.7 993301.9 1268856 4026655.1 1362196.1 2219621.4 2536047.3 1836563.9 55202.3 187464.8 1586070.4 0 956560.4 1011381.6 344522.2 434033.1 320382 985270.2 775496 120863.4 419492.1 0 152457.5 956876.3 35060.1 628184.3 686049.9 2307540.8 168726.7 190318.2 241291.5 139329 441317.9 511749 784692.3 195689.4 2214037.8 562794.3 0 0 566869 0 2293886.9 279939.7 635467.7 33073.9 670292.4 89724.1 1238768.5 773677.2 1791144.7 1672702 2110635.5 1455791.8 1342734.8 791461.7 1820433 530823 138170.7 1017627.7 850653.2 279783.7 411653.3 1597771.2 591983.6 89666.1 1271722.1 531587.5 953235.4 988178.1 787001.7 482770.7 863172.7 423517.4 593612.7 284387.9 265740.4 1928634 1195138.5 0 1615892.5 122569.6 159777.7 1640255.3 1333524 46384 3025761.6 0 131791.3 1168426.5 695569.4 257765.4 998115.8 183621.1 139934.9 268896.6 175209.3 102582 120868.7 824250 1239164.7 2103366.8 2819086.7 1918577.8 1324909.7 3326206.7 18378.4 775908.4 0 539811.8 1881435.4 1325336 0 1729346.1 945546 91550.4 1211371 545625.9 1014363.5 871787.8 192740.2 511676.4 460678.3 430856 329516.7 654953.5 2783443.1 1004632.3 2498083.1 0 1136988.6 231269.1 61950.9 67171.9 1208377.5 855123.6 128559.9 351605.9 72263.4 110199.5 304030.4 675695.5 12269.9 569591.5 546211 561137.8 28180.6 1027254.3 1325439.9 1707814.7 791647.7 948.8096_65.2 - - - - - 948.8096 65.2 4 949.3653_55.7 7451431.8 4540444.2 5976931.6 4789933.9 6419986.3 7456962.6 6158524 7014273.3 3491338.2 4761200.2 5442705.1 7180043.8 6053045.2 5924945.7 7035414.7 7207068.7 6667023.7 6380551.5 5445795.8 5148460.1 5189640 7481527.6 7812436.7 7746471.8 5951428.8 4844847.2 6892690.2 6846043.6 6684626.4 6717111.5 4740265 7427303.1 4657006.5 4405974.1 6651435.7 6480309.1 3518653.5 6973099.2 7143336.6 7023658.9 7065570.1 6280321.5 5005415.4 5672211.1 3255724.7 6096987.8 4177515.5 4924650.2 5684392.6 7251365.4 4368927.9 4806804.7 3542221.2 3993933 4451186.2 3489268.2 5676027 7533149.2 6324845.8 6653772 7780592.7 4479027.3 5571866.2 6004233.3 5855939.5 6757298.4 5979919.7 6047700.2 7799202.5 7724698.1 6903577.5 5722232.1 5998203.8 8045205.7 4427242.4 5780784 5379397.7 6703572 6369220.3 7107593.6 7017204.7 5885111.1 8507500.3 6187382.7 7321632.2 6839664.9 4773476.3 5038571.6 4404373.5 6888496.5 5863547.7 6091986.9 6487258.2 7790394.9 6489830.7 5577290.4 6015708.3 4713709.8 5303657.6 4544129.8 3215613.8 5187715.9 5456008.1 7908875.4 6501533.3 6126642.4 5759197.2 5804635.9 5011084.1 5901755.7 6866884.2 6838418.5 5590350.8 6281326 4083734.4 6901922 7083426.2 6486984.5 6708722.1 6048307.7 5492575.9 5307980.7 5761476.1 4372155.8 7773986.5 7441659.1 9142680 6557680.8 7241635.6 5454870 4938635.5 7536802.3 6971768.5 5690810.6 5273599.7 5173467.6 6733834.8 0 5541844.1 5938515.3 3959918.3 6019399.2 5161401.7 4753545.4 8500042.4 5832284 5031765.4 3916246.6 5406883.7 3630315 5742951.1 3212997 5057629.6 7142367.7 8446305.5 6684983 5230330.3 4751934.8 4430685.1 5405284.2 4900860.2 4196242.5 5810139.8 6062511.2 4701540.5 7219839.1 6741272.9 7754968.7 7900557.3 6894210.3 4672071.5 5708506.1 7712648.1 5304045.6 5566961 6295477.3 7155189.1 5794093.6 6773743.1 5811811.4 8000146.2 5837883.2 7217481.5 5912965.4 6878589.6 5422928.4 7306832.4 7512370.4 6628226 6734602 6501095.1 5845934 6795066.5 5303686.3 6818652.8 7269643.4 3941844 5157293.2 4350716 4327708.6 6231624.4 4300049.8 6434992.2 7043390.2 6063311 5719106.3 7490401.1 7658209.6 7819326 6512791.5 6320092.1 5916607.7 5300111.5 6728719.3 7733353.4 6820180.7 7024247.9 6813233.9 6387318.9 6350366.2 4912329 6961190 2945551.2 3179196.3 5405540.5 6752736.5 7839633.1 5285928.3 6023667.9 7160605 6031919.6 6458481.5 6711722.8 5163455 0 5479238.6 5523724.9 6587963 6837674.9 6806525 4665025.7 6009406.7 4287903.1 4006758.2 7481643 4983263.8 7454363.7 949.3653_55.7 - - - - - 949.3653 55.7 4 949.5933_28.6 0 0 0 0 0 1981404.3 9101530.4 7566103.8 0 0 0 0 0 11248930.5 1691706.4 0 0 0 0 0 0 0 6238756.7 3323560.4 5542666.8 0 0 0 0 8153246 0 0 3728603 0 0 4992581.4 0 4794695.1 0 0 0 0 3406836.8 0 0 1992443.5 0 0 0 0 0 0 0 0 0 6809496.6 0 0 2704380.3 0 0 0 6668940.4 0 0 0 0 0 0 0 0 0 0 11821535.5 0 0 0 9364057.4 0 0 0 2766527.5 0 2856435.7 0 0 0 2720439.7 0 0 4696763.1 2700834.1 4602041 10962102.6 0 0 2213794.7 0 0 0 0 0 0 0 0 0 0 0 0 0 3983254.6 4475957 0 0 5993180.4 4216785.7 0 0 0 0 0 6269976.6 0 0 0 4742910.9 0 0 0 0 2306289.6 6350265.6 0 5274744.3 1856789.9 7842623.7 0 0 0 0 0 5837558.6 0 0 8378824.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5096868.6 0 0 0 0 0 0 0 0 0 0 3475104.6 0 0 0 0 0 0 0 0 0 5654098.5 0 0 0 0 0 0 3807475.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5546620.3 0 0 0 2793240.4 0 0 0 0 0 0 0 0 0 0 6902235.1 0 0 0 0 0 9715341.4 0 0 0 2212311.6 0 3096818.7 0 0 0 0 0 9824873.1 0 0 2054835.8 0 0 0 0 0 0 949.5933_28.6 C02033;C17706 Gentamicin C2;Gentamicin C2b;Sagamicin 2M+Na;2M+Na Multiple NA;NA 949.5933 28.6 4;4 949.8661_66.8 7928384.5 15316246.5 11633245.5 10970271 7995370 8822002.7 11535155.9 12885527.5 8649433.3 9004522.9 7936889.1 8124943.7 10969453.8 10036553.7 9312724.4 9605488.5 9862385.4 10403341.2 8791321.9 11473701.6 9481752.1 10064064.1 10568164.9 9552426.9 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7109132.9 8968244.1 5005290.9 7285050.3 7811437.9 5060447.2 8029898.6 8457332.2 7116009.5 5354823.6 4158837.5 3806064.9 4190959.3 6105491.6 5762438.5 4829475.6 9778790.7 7530996.3 7021821.1 9372726.4 8442876.9 9335738.7 10251310.7 10113581.5 9012472.3 9738161.5 11190189.5 8974715.9 8469037.5 7961599 8705592.9 6660976.8 4765154.6 7746691.6 6935412.2 5674264.9 4464174.3 8694046.1 7478510.5 9619871.7 6693607.2 7228924.7 10135998.8 7481173.4 8293995.5 7523836.1 6780658.4 8584575.3 9011336.3 6622180.3 4922208 10327431.7 7701185.4 6246018.1 6853424.9 6206454.1 7881388.2 6393040.7 4594376.2 4768934.5 4232956 4366425.8 4559456 4240371.3 7554272.9 7250857.8 7369550.2 8605350.1 6678227.7 6584932.3 7973322 7811889.7 9217212.2 4956281.6 4443575.7 8796945.4 6871638.3 9728794.7 7169178.9 6184830.2 8311518.8 5724973.3 7647030.7 7849301.5 5321929.8 9677022.6 6920393 13545005.9 9199223.6 8840286.1 7048589.1 8377620.2 6684284.6 9822123 9411021.8 7307360.3 7683359.1 7358729.4 0 6236879.4 8033831 8888514.6 8608316 6400729.8 4886712 9758468.5 10569528.2 7195416.1 6963058.5 4903197.5 4301123.2 5902187.5 2918830.2 7544466.2 6431848 8861867.5 9336075.2 4612015.8 8716806.3 5114586.4 9169101.7 7117430.1 6085603.1 8688738.9 7490034.2 7366408 11259389 8770226.7 9220114.8 10325448.7 8905940.6 9107926 9674365.5 8376031.1 4633178.2 4817269.9 5376926.2 8110946.7 7828505.6 7575003.8 7700303 10243496.1 9058236 6398598.9 5502017.4 6062214.1 8688305.6 7535087.9 6447730.7 7054533.7 9008868.9 8477005.1 6673158.3 6585742 7712992.4 7414764.2 6566887 6118681.2 5615025.1 4049166.9 4247114.6 5768490.9 5232195.3 9360657.2 10045642.3 8076209.8 7847940 9421903.3 5345953.1 8766892.7 8980098.1 8280698.7 5780742.7 8955123.7 5632137.9 9408270.6 10245551.7 9094818.4 7607937.8 6367378.6 9106291.6 9239033.6 9062527.3 5566096.1 5515521.6 8364130.8 9052360.4 8070760.1 5989590.4 6107197.2 9577094.3 8819043.8 5611107 6474873.4 6912297.6 0 7545886.1 7998760.2 6599579.5 8953432.8 8865253.6 6828474.7 8552076 4870420.6 4872837.7 3427173 3536066.2 7372572.7 952.324_55.9 - - - - - 952.324 55.9 4 952.6419_24.2 5303693.9 0 0 0 523956.5 321287.2 425350.2 404272.7 473182.3 505101.2 0 0 912370 641368.8 495664.8 486178.3 303490.8 645017.9 1290642.1 382318.9 1546623.7 0 0 0 867764.9 0 0 0 0 0 777643 434984.2 0 0 242873.5 0 0 725118.3 1094713.1 641111.4 870766.8 689784.5 1232056.2 438559.4 297856.5 1229532 0 593324.7 0 0 0 0 0 0 1175034 2318945.8 984528.2 113283.5 1680401.4 369975.9 672280 569736.9 177258.7 1431431.2 664097.7 0 220879.4 1432133.1 0 2128286.9 1271014.5 589985.9 298459.1 393930.9 0 0 156536.7 521324.1 1418817.9 673273.9 1035603.5 0 800462 0 0 2279460.9 0 450655.9 787476.2 0 364220.4 428691.6 663027.4 1242812.3 243057.9 0 449213.8 0 0 0 0 0 0 690820.9 230527.4 36856.3 318239.7 2053483.2 0 584027.4 0 269536.7 0 761277.4 0 575335 3718538.9 2260722.2 220452.1 489639.7 160191 0 0 0 0 0 1140333 316844.4 0 607014.6 527035.5 0 0 2217305.4 1148510 309435.9 289216 0 1500247 637946.1 0 0 435904.6 395379.9 316693.3 1109555.5 0 0 0 0 0 0 211844.7 1115856.7 0 409636.2 1687596 902648.5 1519711.9 213246.2 316956.8 1187152.9 2543110.1 77461.3 533756.5 659432.3 0 1589041.2 434217.1 411869.1 1301799.9 182532.1 0 0 0 321249.4 0 0 265281.9 1160082.6 532110.3 3232611.4 161477.8 2092067.6 247753.2 145416.9 346548.8 244102.8 193716.2 0 94886.7 560316.2 0 0 698195.1 0 0 0 3918935 0 0 0 1744904.9 3164913.8 360823.9 329542.6 0 392570.8 266417.5 0 1756126.1 295977.7 0 355842.7 3698075.4 0 0 0 0 517850.8 0 0 0 0 0 492324.8 0 0 451603.2 885683 2070224.7 0 310193.1 0 0 253054.6 782839.2 0 0 672503.4 538209.1 868513.8 0 0 0 0 0 952.6419_24.2 - - - - - 952.6419 24.2 4 952.842_55.7 1223055.7 0 0 0 0 1965329.3 1956670 3533525 0 0 889728.3 687511.3 1566277 0 1783403 1656953.5 0 0 1962445.1 1427622.7 0 0 0 823665 2740403.1 0 0 1553913.9 1220889.8 1734703.6 0 4364395.6 0 1129874.7 6614449.4 2008515.5 1807084.7 2048964 0 0 1704239 2649418.9 1597278.6 0 0 2111987.4 0 0 0 0 0 0 0 0 2421279.2 0 1529259.3 1150467.4 952388.9 693527.6 4398940.2 0 1797042 1446332.7 5647804.7 2090875.9 2624527.8 0 1349972 1786877.1 797801.7 0 1215865.6 1238654.8 2552206.5 0 1848882.3 2144039.6 2651823 1988101.2 1308452.9 1081031.1 1884269.4 0 1057871.5 1131118.7 5553778.3 1243910.7 2111234.1 0 1246914.3 2110090.8 3078422.5 0 2106700.4 0 0 0 0 0 0 0 0 1849998.2 1632163.2 1427761.1 1704445.2 0 1291231.6 2486742.5 0 3785118 1848517.6 0 0 1977759.5 0 0 0 2037622 1733426.8 1722676.4 1216252.4 0 0 1432682.9 1709153.7 1720946.3 1364968.7 0 0 0 5774829.1 0 1220554.3 1502040 0 0 1650685.8 1368783.2 2102543.6 1646086.3 0 1761592.7 1703849.4 1693341 0 7506201.2 0 0 0 4945220.2 0 1854601.5 3992182.8 1840765.9 1310842.6 1279073.4 0 0 0 0 0 1231189.8 1783651.5 1418984.2 2337694.3 0 4231729 1385080.2 0 863384.2 1685633.2 0 0 1633893.4 0 0 1756247.8 0 0 0 0 0 5740456.9 0 1603042 0 1923302.6 0 0 0 0 0 0 0 0 0 0 0 641083.7 0 1656492.5 1552377.7 1918113.5 0 1570553.3 0 0 1514435.6 1934002.2 2358033.1 1616598.1 1706213.8 0 2071966.9 1365955 1113489.2 5709137.5 2010067.6 1556707.8 0 0 0 0 0 0 1023817.1 0 1897406.9 5522624.3 0 1238626 0 0 3599276.3 1381372.2 1652496.3 0 0 1597862.2 1252736.6 0 0 0 0 0 952.842_55.7 - - - - - 952.842 55.7 4 953.3595_55.7 2876325.6 4009680.7 6697390.6 5237696 7516614.1 10285688.1 8622622.4 5720127 7305498.6 8008847.7 5975130.5 8178926.2 8507664.3 7818988.3 5645575.1 9937210.5 2906822 9150174 7329201.6 8237981.4 8631379.8 4332942.5 5475105.9 9023852.9 11643091.6 3874287.3 3504220.4 6746558.8 11651627.8 9251704.4 8346909.1 8230529 10083542.3 7738331.6 10373281.6 8635989.1 8439402.7 8892965 11066966.6 8550414.7 12041230.9 5125580.2 6049189.4 10029312 8247139.8 9237498.5 8031304.3 10041836.9 5719171.7 4787877.1 5313571.5 4156016.3 5087134.9 6352466.5 7715907.2 5270297.9 10900696.6 9755833.5 8632067.4 8623388.5 7867411.9 8910285.5 8567877.8 11014874 6294254.8 9514104.7 6693937.9 7771995.1 9389252.1 10875295.8 5275635.3 4695046.4 6648018.4 8812345.6 3863327.1 4797507.8 8452668.8 11897078.2 10723249.3 8382721.3 7950800.4 8722737.4 10727325.7 8850196.3 6875334.1 7354868 6618402.3 11749460.7 6261765.3 5200340.1 12268576 5145779.7 8418131.3 6000844.5 8094864.5 9146330.2 7956883 5147806.7 3764031 3800349.7 4737585.1 5701728.4 6450797.2 5892681.1 8097494.7 6726698.2 5913523.6 6741709.1 12161426 6461399.4 7203845 4104788.9 10407739.2 6378191.1 6090392.6 9275112.9 9485936 9592023.8 11859904.7 7084652.3 6504229.3 5624026.9 8497091.6 1411702.6 9007519.6 5821389.2 11248899.1 5546825.9 5687782.5 7004137.2 10218855.3 4371803 9975775.6 6062873.4 9904526.2 8792587.8 9220781.8 0 8670143.9 5269236.9 5844559.7 10193536.7 9471376 9547430.7 8789388 10866800.2 6223828.3 7238244 5228280.2 2680945.8 5845518 4923719.8 5924104.2 4110376.3 9185246.7 9085390.2 4900542.4 7990187.8 6359263.8 9624815 5067559.1 7483617.3 7930209.7 4102092.4 7080473.7 13348882.8 3902827 8753136.7 8614075.9 9838064.7 5813436 9022615.5 8455698.9 5170324.4 5086158.4 8497762.5 11316312.1 6094664.4 8048670.6 8404685.5 8928402.2 10230161 9801078.5 8588216.1 6464605.4 10943817.6 10824220.1 6805134.4 10125804.1 7715689.7 10132351.6 8370132.9 7946185.8 9964987.1 7884244.5 5630004.3 8774302.5 3632088.5 4519868.7 5807155.3 6451514.5 5320649.9 11328551.1 5985260.1 9040828.9 3454522.4 8729366.7 7081165.6 7241589.4 9754705.5 11869081 11648959 6275927.3 4714869.5 11202382.1 5868684.4 9338995.2 8362437.2 8171633.3 11761874.8 10876457.7 5861847.8 4769473.5 7406291.5 8825428.6 8288541 9026236.5 10562517.2 5467496.3 11345585.8 4444081.3 8085079.7 7899231.9 6639314.9 6150924.7 7813087.7 10763077.2 6982889.5 6063304.4 6959857.7 7932055.9 5217500.5 7974151.5 4740243.9 4638157.9 3298777.4 6859972.8 953.3595_55.7 C06910;C11626 Cisapride;Vinblastine sulfate 2M+Na;M+2Na-H Multiple InChIKey=DCSUBABJRXZOMT-IRLDBZIGSA-N;NA 953.3595 55.7 4;4 953.5412_28.6 2129844.5 0 0 0 4257772.8 0 1502229.5 5207592 4974225.3 7472712 0 1516831.7 2027273.8 4006315.9 2997803.5 2012416.3 2944989.7 0 11567000.1 4041019.3 1870127.5 3765777.3 0 1236353.4 3610054.7 0 0 6265203.4 5036142 0 1089522 7315280.3 6694714.6 1103855.5 0 0 3795591 4740853.4 4068044.4 1969926.5 2539339.4 0 0 0 0 0 3521886.5 2656433.9 0 0 0 0 0 0 4044609.3 3860333.9 3851255.9 6943569.8 5994853 0 1778287.9 0 2194280.4 4210555.4 2531963 0 0 4951885.7 0 0 4514932.4 2253795.9 3552623.6 2807920.2 0 0 3476320 0 5308750.3 2576801.1 0 2565116.3 0 0 3384314.3 2080609.1 2122762 2916201.3 0 2828325.3 2452588.5 1329531.6 3044561.6 0 611897.6 6120123.3 0 13717735.9 0 0 0 0 0 0 4392445.1 0 6295183.2 2433073.5 3747172.3 4891128.7 976228.6 0 0 3647467.5 0 2708746.6 0 880530.2 0 7003686.3 0 1613550.4 2437637.8 0 7504709.5 2857834.7 0 3405163.7 1797513.9 0 2060440.7 7290907.4 0 0 4469190.9 3503889.7 0 0 4155469.2 827682.6 4439415.2 2479290.2 2319541 0 0 5619110.8 0 0 0 0 0 15578783.9 3262733.7 3510262.7 0 4609599.7 2425022.8 4563252.7 2453896.2 3352608.5 3160603.5 0 0 3676985.6 3307288.8 0 2326548.5 0 0 2181823.7 4512558.6 6814248.1 3539387.7 0 0 4208986.9 3824881.8 4014835.1 8096727 0 0 0 3916197.6 0 0 2333407.1 0 3385184.1 2631714.8 2656822.9 0 4689738.5 3880469.2 3476085 2316648.9 2807477 0 0 7305903.6 0 0 0 0 0 0 0 0 5418296.5 0 0 3966187.7 0 0 2879562.8 145079 172119.3 978242.6 2769673.7 5677612.8 0 4016493.9 2533625.6 0 0 0 0 0 6462139.3 3305617 0 4241852 5744436.9 2677795.9 5182806.4 0 4874202.9 2114290.6 7091264.2 0 5829478.6 4409266.8 0 3915589.5 0 0 0 2005510.2 953.5412_28.6 C09420;C12047 Emetamine;Nanchangmycin 2M+H;M+ACN+Na Multiple NA;NA 953.5412 28.6 4;4 953.8396_55.7 1793426.8 0 0 0 2479697.9 1462172.7 1942526.1 2267454.9 2324224 2181675.2 1918006.3 2032346.7 1231563.3 1258762.1 1509940.4 1683084.1 964223.4 1070974.1 1759307.7 1271464.2 1206382.8 1688515.8 1218731.8 4067214.9 1133125.6 0 1916544.9 4123978.6 1820354.8 1676622.1 1169997.9 1194813.8 1421887.4 1019515.4 1939770.1 1310185.5 1980993 1729594.3 893472.7 2236325.8 1233443.5 929937.5 1575987.1 2178836.2 1068955.1 1085255.1 2176347.9 2027037.9 2304525.3 0 0 0 0 0 1373866.7 2806753.5 1426184.5 1371969.4 1828869.1 1411042.5 2114393.2 2520390.3 1278587.2 1599726.9 1521570.5 2001726.3 1763432 1270904.3 966151.3 1627367.9 1637727 1914493.5 2155166.9 1711023.1 0 0 2249183.9 2303473.7 1206657.9 1391869.7 2108124.4 1869144.4 1749636.5 1177073.1 1332583.6 1310284.6 1615218.2 1327509.4 1306270.6 1500903.3 2533962.8 1408469.9 704017.4 1144807.3 1932186.9 1917201.7 1132538.6 0 5004510.8 0 0 1678458.8 3854761 2285791.9 1819122.2 1540003.5 1628107.8 1318091.4 1439783.8 1613281.7 1279433.7 1628469.7 1272037.4 1760825.8 1351353.1 1321536.8 1628236.2 1400291.6 1268686.3 1448418.5 1699908.8 2109165.4 1493422.8 0 1701956.8 1233159.5 2461363.2 840547.3 1419763.2 1446091.5 1967345 4944001.6 1329845.9 1254831.9 1887249.6 1325058.6 1720609.4 0 1880159.3 1218691 1562395.9 1356385.7 0 2020294.1 1740284.7 1658777.9 1215431.3 0 0 0 1661765.9 0 1584230.3 1631296.6 2825374.2 1385255.6 1065725.6 2199123.8 398560.8 844402.1 1585433.4 684903.2 1873390 1159095.7 1881294 1806914.3 1188625.3 1416261.4 2536718.8 2636816.7 1065631.6 1801208.8 1749259.5 0 0 2043418.7 1928655.2 845605.4 2252118.3 1685236.1 2024342.7 2248479.1 925772.9 1906429.9 0 2653615.7 1140274.6 453859.8 2111003.8 1332759.9 1746747.7 2142797.8 2059306.8 3809804.3 2322992.7 2049341 1306936.5 0 0 0 0 0 1649138.6 1845016.9 1125680.5 2065815.5 1020987 1652056.1 1219632.6 1857616.9 2926603.7 1511588 0 2283625.9 1719257.5 2227225.5 2978073.8 1844028.4 1422162.4 1021226.6 1116843.8 1880864.8 1726988.5 0 2155972.6 2999698.2 2006655.4 4569753.6 1516233.3 1754276.8 1883996.8 1944880.3 1262110.6 1257082.4 0 1643157.1 1493211.1 1014049.5 1746775 1829093.5 1027772.7 1224632.8 1907320.3 0 0 0 1517459 953.8396_55.7 - - - - - 953.8396 55.7 4 954.3202_56.1 18695642 5976658 9413663.9 12936251.1 8716555.9 10471902.8 16644513.3 10467109.9 10730802.2 9926354.1 12120049.6 13155774.8 10405972.1 13708547 11063231.8 21197030.4 7568893.8 14982634.5 14848069.3 10199326.1 10027281.5 8298452.9 10315159.5 17826460.1 13958155.8 6665354.6 13487920.6 17503797 15152364 5754058.6 9836747 7959433.6 5217430.6 14552397.3 8488356.1 10270785.4 16526785.2 5355831.6 9763764.5 4442121.6 5449330.4 0 7419579.6 4382090 4459362.2 14845382.5 10289289.6 9056805.1 3036882.8 6066433.5 7228929.6 5612446.1 9664697.1 10123625.6 14113698.8 14776196 8343130.5 9257838.1 9563083.9 11689218 19480137.9 8282004.2 12851985.7 8467987.9 4856930.3 5478594.3 9710382.7 17577964.7 19352038.9 11717296.6 4548749.1 15473778.4 14461831.7 9694888.6 10190204 9198617.9 18633823 13331494 4356729.6 9432375.3 14022725.8 10702082.1 13765197.5 8545538.3 13828253.9 8525791 11335442.2 13522890.8 4428857.3 3666146 18067374.8 15448952.8 11933795.6 14362382.9 4443511.8 6834808.4 15331814.1 7206694.6 8621276.4 4174699.7 6377688.1 7265287.7 6774796.2 16982478.7 6992112.4 11314463.1 13038748.2 15864298.2 13928796.8 19084567.9 16538903.2 13186589.3 12819241.5 9430764.2 10540769.1 4065898 10026048 10940242.9 10538886.2 8665744 8742529.4 7257965.7 17671845.2 4087642.3 15032117.1 6683254 25569954.5 8689300.6 4358809.7 4563493.3 4207983.4 13098259.3 12417325.1 9899923 11270910.7 10062340.4 12438341.2 0 11825396.7 13866484.3 9350366.1 11996643 6384072.1 8669825.1 9845231.6 8975729.4 8074706.5 12447323.5 12413332.3 7658601.1 12488900.9 5374981.1 9122796.4 8607465.5 4995673.7 12648117.1 8936961.3 11546716.6 12774906.7 13653059.2 10804264.3 6927555.1 4976695.3 11839642 9121867 14556257.7 11301531.4 15562647.1 20046459.5 8870681.9 5288907.9 17263826.2 5208894 6453585.8 6618579.3 15669758.6 10838204 14533724.6 13577274.9 7981562 18034721.5 15883417.8 17636806.9 5026765.2 4157924 13113291.5 0 0 11918908.8 8720881.2 8968363.1 6914493.3 13103199.6 16776491.1 7715809.7 5007680.3 16227224.4 4375840.8 6602577.2 7890019 9344306.9 6519901.7 10774968.7 8808466.9 8409793.6 16550305.4 18649734.3 18700400 6468848.4 17992976.5 9030016 8489168.2 10512221.6 16187331.2 8026684.7 3675806.8 17539205.2 17271283.6 5545183.7 11103033.8 13310906.4 13155767.6 7327822.5 7159711 16813483 16608441.8 11616720.5 15137762.1 15748661.8 12743435.2 16793888.5 5729324.5 7186280 11451856.3 0 6998905.5 10893353.5 8447154.6 12018451.3 15955747.2 10139659.4 7676900.9 7427916.5 7479717.7 5647698 4553759.2 12275321.8 954.3202_56.1 C10886 Steganacin;(-)-Steganacin 2M+ACN+H Unique NA 954.3202 56.1 4 954.5445_28.6 4641304.9 0 0 0 973500 0 0 1951638.6 1588247.5 0 0 3262706.6 2486893.1 0 0 0 6954258.1 0 0 0 1997058.2 0 5344091.4 0 0 0 0 5831050.2 0 0 0 0 0 2322766 0 8653374.4 0 0 3112458 0 0 2024637.3 0 0 0 0 0 0 0 0 0 0 0 0 0 4911363.9 8768770.4 0 0 0 2249640.9 3173070.5 0 2838929.3 0 0 0 0 0 1343557 4687316.9 0 0 1176369.4 7017195.9 0 0 0 4098309.8 1648120.6 0 0 0 0 0 548720.7 0 537160 0 5921616.5 0 0 0 2166848.4 0 0 0 0 0 0 0 0 0 0 0 10575326.8 0 0 8803093.8 0 0 0 0 3107563.3 0 0 8363666.8 0 0 5357445.6 0 0 4562847.6 0 0 4741375.4 0 2516481.4 1856494.3 0 0 0 0 0 2572848.8 2227815.2 0 0 0 0 5282431.4 0 0 1954543.2 3161992.6 0 0 0 0 0 0 0 1452306.1 5982129.8 0 2178404.6 0 3665278.9 4013736.6 7546686.5 3028038.3 322328.1 5842978.8 0 1962735.9 0 7404581.4 0 5553079.1 890609.1 0 0 0 0 0 0 4360367 0 0 0 0 0 2988204.9 0 0 0 0 2777926.2 0 0 0 2800630.8 0 5569374.5 0 0 0 0 0 0 2914159.3 0 0 0 0 10999565.8 0 2069045.5 0 0 0 0 0 0 0 0 0 0 2877295.5 0 0 0 0 0 0 0 0 0 2752688.9 0 3004263.2 0 0 2894700.8 0 2235520.1 0 0 0 0 0 0 2889043.5 0 0 0 0 954.5445_28.6 C11850;C12081;C15183;C17546 Divinylchlorophyll a;Soyasaponin II;AP 23573;42-(Dimethylphosphinate)rapamycin;Deforolimus;Akeboside Stf M+ACN+Na;M+ACN+H;M+H-2H2O;M+ACN+H Multiple NA;InChIKey=IBZLICPLPYSFNZ-UHFFFAOYNA-N;NA;NA 954.5445 28.6 4;4;4;4 954.8382_55.8 2759764.2 0 2394044.4 0 1411222.9 1256556.5 1793193.8 2171020.3 1082680.6 1403441.1 3655034.7 2220273.4 2133336.3 1203114.5 1978529.1 3184738.9 1531987.2 2120374.9 2023362.5 1911044.2 1610231.1 2446193.3 1272249.9 3001917.8 1912733.1 2865368.1 0 0 2460074.8 2950562.1 1393642.5 2708599.1 2746895.8 1298252.6 1745919.7 1656806.1 1661901.6 1630578.7 2477808 1730485.4 2135369.3 0 0 0 1849207.2 2496396 673049.3 1507614.8 0 3374349.9 0 0 1454563.3 0 2217613.4 2761337.7 2406628.6 1544098 1265231.4 2647370.4 2665259.7 2136696.2 2110087.9 2200682.9 882466 3086023.7 1784593.4 2113573.7 1840791.3 2424109.4 1380371.3 1372524.9 2385206.1 3196714.6 743068.4 1702507.2 2021451.4 1816385.6 2333097.8 2125504.9 1889406 2232171.5 2145656 2172835.8 2201075.9 2379772.5 2208168.5 1917525.7 2731463.1 1238450.6 1584300.2 2435584 0 2206691.7 1906703.2 673534.8 1695739.5 4489853.8 2990669.1 0 0 1925217.5 2263029.2 1809012.5 2947814.5 5508434.3 2087360.8 1201614.3 1446375.6 2185165.9 2603193.4 2774326.8 2043111.8 1356285.8 1973853.1 2305194.6 2696251.1 1709439.3 1891214.8 1271889 2305824.5 2137734.3 1550091.4 0 1848660.6 1655035.5 3092629.8 1990664.7 1575669.2 2011214.3 2290793.2 1996948.1 1969527 2900261.7 2215169.8 1922628.1 1758985.3 0 1939335.8 1819021.4 1753918.4 2115389.6 2314440.8 0 2040702.8 1591479.6 1695276.8 1289588.2 0 0 2643244 4763020.5 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8131749.3 5943379.3 9140737 8574915.5 6614985.1 8010075.9 5482562.8 7303526.1 7830836.4 7513159.8 7662739.8 5876303.9 9333278.6 8503042.5 9247307.9 5153318.6 5708773.9 4774491.5 5004411.2 4409369.9 5868243.2 5417910.9 7981496.3 9217153.4 10279330.6 7416835.6 7546120 9819231 3432376.5 8992828.2 9530039.3 7811539.6 9796680.8 6713222.3 6983459.8 7606985.2 5623073.6 7953561.4 3925325.8 4618061.5 3200074.2 2653627.2 4534552.2 4593711.9 10045693.1 6072356.8 6304123 5865301.4 6000763 6122049.3 6018626.7 8151361.3 7730672.1 9605599 5683691.3 9202424 6202202.6 9218301.6 8428504.6 6120844.2 7850881.9 8009268.8 5825198.4 10032215.7 4342130 5811149.6 5781610.9 10166551.5 9205807.2 7728129.4 7795743 8910475.7 7396888.4 7734731.3 6089193.5 6763469.3 6268169.4 5999052.5 9122810.1 5191873 10613857.6 8492614.1 6521807.3 9000540.8 9108983.4 6202362.5 7627555.6 4065515.9 3862321.1 3679014.5 3010719.7 3661175.5 4935425.1 9390176.8 8987180.6 9422743 7520045.3 5119102.6 7295881 8574367.7 6574596.1 5506886.2 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149494.6 92561 433514.1 717046.4 830083.8 313772.8 119381.4 0 0 6066060.3 0 0 0 0 0 564772.1 0 1215859.2 263443 490463.4 2978038.5 4066083.8 494847.4 1484420.5 932393 1318307.8 0 945857 0 319377.8 0 90615 1387676 0 133059.7 0 0 347965.8 0 673445 1677182.7 477634.1 502651 0 0 905174.4 2375678.8 410698.4 758281.5 0 397443.1 0 1146596.5 0 864836.7 487507.2 148258.2 0 0 0 0 0 0 0 804390.9 486061.8 419835.2 1462434.8 526482.8 389991.1 787156.8 1213260.9 648867.8 1052806.1 547165.1 1856079.3 0 0 1475863 419847.7 901859.5 0 417369.3 506586.4 513625.1 0 0 1095605.1 649400.4 488442 521426 734972.8 0 371694 360787.5 0 0 676792.5 7736692.6 0 0 2768865.2 0 1343001.1 1695974.4 365498.7 0 0 0 0 0 0 0 0 2264986.4 4103573.2 0 1897861.3 0 517422 794552.6 333156.3 446627.9 160707.9 3146275.4 668829.5 3056858.6 2216131.7 0 0 310899.1 616661.8 144120.7 88257.9 0 0 0 375642.3 0 0 656616.4 0 0 0 235529 738470.1 0 5294693.4 188201.2 0 1039038.7 251177.1 503167.3 371414.3 758064.2 0 0 0 0 955.5919_23.9 C07909;C20352 Sirolimus;Rapamycin;transoctacis-Decaprenylphospho-beta-D-ribofuranose 5-phosphate M+ACN+H;M+H-2H2O Multiple NA;NA 955.5919 23.9 4;4 955.8366_55.7 2073513.1 0 2833489.8 3503657.7 4202363.2 3274758.3 1913265.4 2238977.3 2975197.1 3019913 1601896.8 2856945.8 1771872.6 2744623.8 3185129.5 1108318.7 2635177.4 2810834.6 1840375 1923920.4 1850225 1533120.4 3085443.2 5676463 1943985.9 3192582.6 3051888.4 2646666.2 1976491.9 3052087.8 2260186.8 1395709.3 1348696 572310.1 4034769.9 1457252.8 1987045.3 2776647.8 4103461.1 3282994.4 2720919.8 1942220.8 2695203.8 0 1695693.3 3505464.1 3202987.4 807201.3 3207623.7 1822106.9 0 8284249.6 2835468.7 0 2362485.4 1984641 2181726.7 2817185 2161308.9 2253232.5 1681068.3 2189869.6 2458785.4 2429744 2814913.4 2612698.6 2344103.7 2394601.5 1739213.8 3079699.1 2777898.2 2333237.8 2966408.7 1704110.4 2078670.5 0 2092975.1 1851328.2 2382188.9 2618872.6 4622766.8 2197782.3 2434824 2327231.7 2197615.6 2627237.2 2224498 2945160.2 3064422 2043035.5 2201179.2 3474796.9 2229825.8 2567579.5 2403873.3 2576647.2 2006524.4 4074301.9 2341317.9 0 0 2604227.1 0 2722586.2 4782557.2 2605023.5 2569252.6 2378501.9 2350223.5 2074919.9 2834353.6 3021235.5 1746849.3 2560447.9 2543099.1 1832176.4 3026205.4 2419752.1 1771707.7 2254954.4 2987885.4 3331904.5 2533210.6 2801645 2954996.1 2646978.8 989191.4 2281989.3 2818105.8 1847719.2 1967409.4 2561544.6 3487078.2 2868505.6 1193847.2 1631884.8 1919367 0 1784838.9 1683708.9 2060257.3 2275009.4 2795846.4 2251360.1 1291074.3 2247052 4542796.5 4667518.2 5969195.3 0 0 0 2513235.3 2677974.1 1329831.7 2714220.6 2921707 1550590.9 6062360.7 1907691.5 2441932.3 1954855.8 3137754.6 1768979.1 2383229.2 2010700.1 2220423.9 2061210.5 3748069.1 2046420.4 2813173.9 3474378.6 2025202.9 2265087 0 2993118.6 3361255.3 3418952 2080125.8 3039961.4 3902447 851872.5 2969838.4 3316890.6 0 1424749.5 4640173.7 3062711 2745293.6 2061208.7 2901165.1 2739559.9 1438630.5 2619835.4 2763960.5 2306983.3 205772.6 2262426.1 2615882.8 0 2432254.8 2751883.1 1956785.9 3140316.2 2398755.5 4620832.5 2912740.9 3255965.4 1864610.6 3287962.3 1804827.9 3071394.7 2666699.4 1456948 3139076.7 3185436.4 2318393.5 2407403.4 3221077.6 4536344.2 1720377.7 1493886.2 1814629.3 2337216.8 4221833.4 2508845 2114050.1 1533071.8 3639265.3 1468837.1 2890564.5 2334050.8 2694333.7 3081364.7 0 3031912.1 604393.5 2442847.4 3824180.5 2078604.5 2997392.3 906821.6 2180994.7 3426635.4 0 0 2350016.6 955.8366_55.7 - - - - - 955.8366 55.7 4 956.3183_56.1 21691429.7 9558545.3 16982478.7 17320984.8 24080361.6 25494331.4 19126772.2 17721186.5 18527870.5 21303323 21173679.9 15351856 22935803 25223133.2 23973951 17828967.5 18980634.8 24889221.5 29993880.6 15453520.9 21587372.8 15424579.4 15104699.8 29411491.7 21796547.9 16192064.2 15858843.3 20530852.9 21141091.9 26305174.5 14991577.3 25011494 29851429.8 17698617.5 30258095.4 21302495.7 21972470.4 24707710.7 22476359.1 23518858.7 29913944.2 13423216.9 28792983.8 19172332.2 23916898 20697933.1 23189955.9 15948104.1 10406152.5 13632007.8 10632986.3 7475941.7 16503125.3 14061643.7 16955333.4 25981393.7 16732693.9 24602389.3 26914108.1 20395139.8 25195167.6 29786550.6 24881411.8 20389007.3 25046791.3 19404862.2 22241318.3 22227279 27035498.6 23830234.4 26836055.4 24058566.1 14016555.7 19630545.3 16446044.2 15386690.4 25930348.4 28103056.1 22087059.7 26699772.8 23727218.4 19724967.9 24191628.5 20717271.3 22976852.6 21324544.6 21200527.5 19622096 19595730.5 13966965.9 31108163.4 22423140.7 16801808.9 22297068.5 20526905.2 22249300.3 23053931.6 12854637.1 11834315.1 6986631.3 10523098.8 14396495.1 15325086.8 28252087.9 17648221.3 22289842.4 30015523.7 19295139 19744512.7 22609367.2 16806539.9 18007889.4 25549421.7 20226725 26985877.2 18054617.1 17218075.4 18822912.3 21456302.4 19204714.4 17180794.5 18712920.2 22882440.4 10977796.8 16588940.3 23276690.1 33674722.9 17717321.7 27128992.2 18944202.5 22818097 21681862.8 21431738.1 14506054.4 22473678 21580414.4 24285825.1 0 20960202 18459806 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25308201.1 0 23150080.9 22525817.9 24736906.9 18705765.6 26444092.2 20975657.5 20435309.5 21846170.2 11134714.8 10027738.1 8648126.4 18023962.1 956.3183_56.1 - - - - - 956.3183 56.1 4 956.5945_23.6 0 0 0 0 1123178 908983.2 0 738122.9 0 3176442.4 456974.8 0 172114 703372.7 111242.4 0 849356.4 6676718.2 0 189003.7 0 0 1002185.9 0 468376.3 0 0 0 3587140.3 0 0 779038.2 716073.8 534014.6 198577.3 0 0 442509.5 300949.8 300040.7 0 120877.2 0 0 0 0 1546777.2 125387.4 0 0 7583990.9 10488040.9 0 0 466547.8 0 0 942331.4 244884.1 424898.3 929870.8 0 0 500782.6 431250.8 0 1021794.8 225706.7 196258.2 223059.4 288749.4 224838.2 190089.8 373321.4 0 0 437159.7 287011.2 4058919.9 526856.6 2366276.7 406796.5 0 506410.3 0 1641216.6 0 1621743.8 0 386793.6 0 1241662.8 567229.4 336121 2534836.4 0 1055529.1 0 0 0 0 0 0 0 2680683.7 0 60391.3 95965.8 0 0 0 1264034.7 2471056.9 0 0 205856.2 0 0 0 0 5871596.4 0 0 0 0 0 0 288757.4 6182720.3 164347 200117.3 0 1335618.8 0 13371 757671.6 165918.4 0 2108200.1 322156.5 0 2917598.7 103515.9 561565.6 0 876999.5 0 0 0 0 0 0 1777302.3 13449.4 0 0 0 174088.2 0 2637919.4 24614.6 4546626.5 1754431.8 1848869.1 3596778.8 297408.7 313565.3 0 573210.5 401996 0 0 2521572.4 0 0 0 0 3126650.9 531077.7 198050.3 0 0 0 917885 0 211171.2 0 434970.2 0 0 0 327782 325575.2 6540606 0 0 0 0 0 5581565.4 0 0 0 8322.5 920111 580964.7 10417.5 0 846226.7 0 121330.6 0 0 0 2331110.3 4907047 0 46403.3 16774.1 181341.7 7287873.3 0 0 0 315496.5 145674.2 0 0 1700905.4 631858 466946.8 0 15442.4 97569 0 1219145.9 76809.3 0 0 0 215291.9 1039637.7 2478964.4 0 0 0 0 956.5945_23.6 C10210 Agrimoniin M+ACN+2H Unique NA 956.5945 23.6 4 956.8353_55.6 1971840.7 0 2201092.1 0 1884124.6 1582836.9 3930851.7 3229583.1 2058578.7 2113574 3301989.3 0 1577938.5 1735295.3 1950309.9 1951622.4 2171783.6 2416847.9 1815026.4 1950966.9 1279701 2023789 2678799.2 1957706.9 1991276.9 0 2047620.8 2072863.3 1837937.7 2512465.8 1497829.7 1317198.7 2682924.8 1687654.9 2892215.8 1452189.6 2252459.9 1179470.3 1858948.6 1538989.9 2174395.3 3556639.5 1936737.1 2602302.6 1940171.3 2161777.1 1675538.5 1296032.6 5664297.6 2072967.6 5834175.3 0 5028597.9 1984255.6 2595080.2 1787865.1 1351071.5 971384.7 2450358.5 6251724.3 1955057.5 2215425 1805211.9 2007045.6 2528002.9 1813436.1 1670410.7 2065175.6 2053817.3 2559807.9 2089606.6 2841646.5 2142606.6 1963833.7 1881878 0 2138405.4 1886602.7 1561477.5 2499677 3718170.3 1850729.4 1786853.4 2788873.4 1871057.8 2797118.6 1117184.5 1862230.2 1821719.2 3577159.1 1624139.5 2057059.7 2411672.3 1818856.4 2083582.4 1871350.3 4649267.3 2002300.6 0 0 0 1188881 2515282.5 3108900.4 2942329.1 2355759.8 2203234.9 2463689.5 3517223.8 2030305.7 2785011.2 2031077.6 2232323 1923743.6 2649555.7 1345787.4 3084449 515533.8 2698025.5 1262200.5 2138992.8 1532635.8 1002794.1 3633031 1811011.1 1480226.6 2556604 2226264.6 368667.3 1981109 2278235.6 524866 2864271.7 3215834.2 2152812.8 2737360.7 2202937.7 0 2741299 3140286.1 1465400.9 2517759.3 3163834.1 1342067.6 3106095 2811442.8 0 1115017 0 0 5007427.6 0 1363278.8 1058055.8 2008488.2 851831.8 3321523.3 2485641 978632.9 1373723.7 2179516.6 2071399.7 2321281.6 2681334.8 1668477.9 1855634.2 1387122.9 2089966.2 4002706.6 1554879.4 1784864.7 1388857 2318634.1 0 0 3520846.1 2456888.7 2925919.4 3280047.6 2661222.2 2906752.5 0 1811644.6 2822811 2517684.1 2170820.7 1665004.6 2627744.6 2257067 1348563.8 1535260.3 3091606.9 3204008.7 4210417 1781321.7 2139012.2 751945.7 1420340.4 0 2145154.5 2888366.2 2175122.2 1680642.9 2503067.3 2524269.5 2534677.6 1852971.3 2104399.7 1418780.7 2200238 0 2980105.3 2355970.6 2721016 1796766.9 2831897.9 2007715.6 1792886.3 3132004.5 2325457.9 2027859.5 2685764 0 2534319.6 0 2153626.3 3231219.9 1804231.7 2571540.4 1856611.8 2111117 1971152.8 7532599.5 1109193.7 0 1969100.5 1234549.8 2177542.2 1773228.9 1573358.6 2457203.9 1719750.3 1651404.3 0 0 0 2229554.4 956.8353_55.6 - - - - - 956.8353 55.6 4 957.3526_55.9 6131339.6 3522620.6 4071533.5 9565938.7 5314359.5 5956737.1 6834206.8 5047161.1 6833968.4 6045527.7 6258124.5 10390059.1 4303994.5 6171499.5 5446971.6 4346791.4 4815717.3 4778410 7001112.7 11269069.2 6296515.2 6009012.9 5190682.5 7330944.1 7066617.9 3025176.4 3637533.3 4745712.3 6658727.3 4210735.5 6514109 4852966.7 5187150.6 5004776.8 5113416.6 6442911.9 4528097.9 5514294.5 3919209.8 6435325.1 7366972.7 4850115.8 9512523.8 5681048.9 4512890.4 6850603.3 5160949.4 5773756.3 3682884.5 8264755.3 3907094.1 1614443.6 3885244 4413398.7 7104112.1 7226046 6679101.3 6891076.1 7537370.3 5548611.6 6922782 5651999.6 7418878.1 3451516.7 7526444.4 6427387.9 7180474.9 6007524.3 8193971.2 7884319 5983826 4937096 4541935.6 5360950.1 4322588.6 2911011.3 6232297.3 7693245.9 5200516.1 5818744.9 7308798.4 7305586.5 9845389.1 5737126.2 6595891.5 6390106.1 6856005.6 7486310.4 6261710.2 4211264.9 5932055.7 7205357.4 3450992.8 5651886.5 4594961 4766050.9 6304861.7 3596972.9 2489836.4 2356563.8 2478389.1 3375197.2 2856664.3 4919936.9 6833074.5 5970364.7 5228705.8 6192828.3 6286623.1 8947425.7 5323714.8 7567902.4 5034147.1 6946976.8 8193719.5 5015851.5 7284342.9 6825770.2 5594772.4 5232667.4 5734500.9 6829226.5 4868826.8 2720822.6 7107965.8 4590227.2 7146101.4 6249505.9 6836737.5 6812752.5 4134356.4 7015085.7 7106725.4 4420540.9 2826678.2 7061707.5 6778804.8 0 5827888 6106410.3 7863495.2 7081015 4042529.3 6017930.8 8093876.8 9177608.8 5413022.7 5041216.6 3293992.1 2967580.5 2430771.3 2565149 5669952.9 6253075.4 6894979.8 4718020.4 6060158.6 5781638.7 4182145.8 7084941.8 6211667.5 4535230.2 4941004.4 5303472.1 3911625.3 8289569.4 6725374.4 5244647.4 11058945.7 5333494.8 5407814.5 6648216.2 6874747.1 3447363.6 3088096.1 6017913 4688834.4 5958092.8 5133534.6 6589289.1 7099614.2 11737593.3 6203610.6 6335762 4559489.6 4932357.2 6978697.5 5676366.5 6706604 6360145.9 4309034 5763336.5 4454084.1 6002225.8 7057071.8 6621325.5 4371566 6129552 6826557.4 3123318 3760937.3 3532945.9 7362823.4 8074300.3 7333944.8 7496314.6 7481280.9 8289072.3 7837829 7812947.7 5543292.1 7661766 4352179.8 7756456.2 6530354.4 5528667.3 4780301.1 5305190.6 7001581.2 7243102.5 5614962.9 6942445.1 2931712.2 4232700.1 6857823.3 5152324.6 4964522.6 5397050.5 6774800.5 6454083.5 6575779.8 5139104.8 7070615.1 5651934.1 3006264 4772598.7 6414690.6 7162136.7 4639454.4 6115316 7141844.2 4079005.7 6305823.9 2565577.9 2184963.3 2958010.9 7366687.7 957.3526_55.9 - - - - - 957.3526 55.9 4 957.8342_55.2 5217305.2 0 0 0 1247364.9 0 2328713.2 0 2614265.6 0 3137083.9 2104541.1 0 0 2685941 0 3654678.7 0 1076818.9 2283947 0 0 0 0 0 0 3503786 2969650.3 7003446.5 0 2089858.6 2319553.8 0 0 0 0 1796102 0 0 0 2110545.5 3185523.8 3758253.8 0 0 3051556.3 2770381.2 0 0 0 0 0 0 0 0 2474794.4 3495638.7 0 2094824.8 0 0 2249971.9 4759708.2 2512628.1 2008828.4 2503756.4 1951292.8 0 1916370.2 4457504.8 5353185.9 0 4087950.5 2440704.2 0 0 862560.1 0 2970142 0 5286163.5 2021090.6 2222299.2 3593070.5 2913581.8 5100283.4 0 0 1647410.5 0 2440007.1 2516635 0 2047051.7 0 1615266.7 3078959.6 5967383.7 2044028.6 0 0 0 4821610.5 0 2838370.3 2120275.5 4430404.6 2831303.7 2731875.5 1679795 0 2617607.6 0 3877906.1 6865328.2 2156262.6 2862139.2 2047652.6 2348275.8 3191474.5 2032582.6 0 0 0 4458338.2 5717216 1355992.5 2282101.8 0 0 1939157.5 0 4481398.3 2266399.8 1504539.8 2880290.2 2790154.1 0 0 2473075.2 3962560.3 1305456.4 0 3398095 1712504 2051628 0 0 0 0 3098663.9 0 0 0 2197625.9 2588262.6 0 2316178.4 1019168.3 2473932.8 0 8182172.9 2460220.1 2680785.4 0 0 0 2322777.3 3284399.3 1987431.4 2449389 5895939.3 3002734.2 0 0 2328384.7 0 3271323.3 2261708.6 0 2826903.4 4974903.9 3455162 4149267.1 0 0 2715472.7 0 2818491.5 2889917 0 0 0 2433943.4 0 4004557.5 0 0 0 6839266.5 0 0 4126227.9 5050771.6 0 5231137.4 0 2705232.6 0 0 6112870.8 2570963.5 5164033.7 2390240.7 2672550.1 3645517.4 2714040.3 2109584.6 2127928.9 2537850 0 2667714.2 0 0 0 2091131.6 0 4526114.3 3016643.3 0 2396340.5 0 1552243.9 0 0 0 3374553.7 0 2814672.4 2737127.3 2866658.9 1858717.8 0 0 2152597.7 0 1367222.3 957.8342_55.2 - - - - - 957.8342 55.2 4 958.3148_56.1 25826339.5 11737172.9 14319301.4 14711419.1 26378823 23976802.9 25981146.3 28808483.7 25031732.5 24188003.1 28409148.2 23052231.1 23538224.7 13526143.6 19911191.1 23624359.9 27619514.7 26268011.6 15047667.4 22740107.2 29916818.4 24558998.4 21395071.2 22033382.1 25583186.9 16945626.7 18600028.5 19689222 26394223.3 21710934.8 28899938.5 23724356.3 31551732 22577812.8 35085532.4 29235707.3 24738560.4 31136184.3 23843411.3 24131677 22979553.6 23406543.7 19054221.4 22554034.8 23030454.6 32993589.1 18095765.5 16572885.4 13372592.7 15348148.1 11729223.1 11920815 20585794.6 20139955.3 27936891.7 24246169.8 17679780.1 22134099.2 28814236.4 28715378.1 30485621.6 26959870.2 25177864.2 23237425 19596394.8 28928164.3 27828142.4 22181394.7 18475930.1 32284232.9 28863146 25834344.3 25527955.3 30295169.5 16072510.7 16213233.3 23987276.9 30995013.2 18208618 23681920.4 29221317.3 24035493.2 38705316.3 22423236.9 19163038 23763464.5 23545427.2 20762878.5 20457419.1 22787670.2 31350800.2 19641948.8 21265905.1 26489698.1 25014229 21948286.4 21868197.9 16165100.5 11622565.7 11426334.8 10177558.2 17376758.4 16387671.2 29631437 26979846.2 28238098.1 25975904 17480430.7 27641935 29897063 31979567.7 21856402.1 23442774 15747365.8 23411468.5 18335069 27619223.8 21052706.1 22727553.8 16687181.7 17148314 26975137.8 21914470.2 13553772.1 22430232.1 24658031.5 41148587.3 22194291.3 23061710.9 22083859.9 19214574.9 22109480.1 25643483.7 29910485.4 18787378.1 29744661.4 23459688.3 0 26490253.6 27315984.3 23364622.5 28928216.1 25136085.6 23190208.6 29786374.4 17562663.1 23187671.8 20339305.2 17879715.9 10758707.1 21282732.3 6899035.3 18489294.7 27064011.2 20550412.7 25855618.6 25347528.3 17208585.9 21361132.9 27752108 23580772.2 26175537.4 19881906.2 25578061.9 30405739.8 33899059.7 21064125.2 26965939.7 28293001.4 25259234 21544305.4 24751173 23571164.3 15387224.2 12753069.9 29395522.7 27927911.8 31476194.6 27753955.3 21609703.3 26280369 28401444.9 26008712.7 22672520.6 22644009.5 22218646.9 24060617 20682564.4 23113234.1 17162111.3 25807356.7 21833430.3 25085333.5 26319369 22660365.4 26447739.1 25689770.9 11727951.3 11153677 11219815.4 16528787.2 16203092.3 24291245.4 26391114.1 31048417.6 17877104.1 32670289.9 26639507.7 24921976.4 30289689.1 22041905.7 26468955.1 23567159.2 26027382.9 19369007.5 26431941 30569684.2 17464479.1 22484972.5 28217405.5 24149068.7 29155231 17927930.1 14322176.8 30113182.6 13663511.6 24280408.6 26090603.1 21766910.5 29824756.7 23277314 20739872.4 20362839.3 26255665.4 0 21600386.1 23917753.1 21834556.4 26819869.5 28145120.9 21561645.7 23542061.5 26512515.9 15767258.7 12359596.3 10360625.8 26996009.1 958.3148_56.1 - - - - - 958.3148 56.1 4 959.3135_55.9 2797348.5 0 0 2315234.9 0 3030984.5 0 4817110.9 3445645.6 0 0 0 3201165.4 0 0 3925622.4 0 0 0 0 4811499.7 0 0 0 2088372.6 0 0 0 3337147.7 0 0 0 3412615.2 0 0 3111622.8 2871003 0 0 3314851.5 3356849.1 0 3330592.7 0 0 0 0 4306116.1 0 1855881.3 0 0 0 2201578.6 0 3519350.6 3207679.4 0 4011130.9 3071826.8 3411398.3 3451567.7 3764519.9 3377593.5 4078570.9 4184875.7 2876897.1 3418526.6 2502967.7 3962818.9 0 0 3478483.2 3751028.1 0 4575322.1 3208989.8 3435884.6 4057670.7 0 3197589.1 4151076.6 5391543.3 0 1502270.1 2587328.2 3283879.2 2590526.9 1880236.8 0 3146547.7 3055808.4 0 3259197.3 0 0 0 0 0 0 0 0 1832531.1 3777690.7 0 3464352 3437620.6 0 2453432.6 4140572.1 4260173.4 0 3356790.8 3433119 3733749.7 0 2110285.6 2977516.8 3074048.6 3356426.6 3310572.2 0 3419105.3 0 3632669.8 0 0 2976232.1 1607962.3 2159037.6 0 3416068.3 4144605.9 3264543.5 0 3580811.7 2820332.2 0 3801654.1 3266794.6 3209783.7 4747900.2 2874106.4 2810837.3 4908770.5 4115029.2 2124248.2 2721487.3 0 0 4236673.5 0 3062762.5 2715746.3 4417249.1 4048327.8 2831143 0 1877016.2 2058525.5 3936812 0 0 2709027.6 5517630.1 4538109.1 3336240.2 3650398.8 3819736.1 2867714.4 0 3923121.2 3134401.3 0 0 3517134.1 3340114.2 4080366.7 3090746.6 3516323.2 2330988 0 0 0 2857533.1 0 2824296.2 0 2285478.1 0 0 2720751.9 0 0 3758952.2 2326236.3 2874161.2 0 3282197.1 0 0 0 0 4000106.2 3437938.7 3337154.3 1792723.2 4065311.6 3640068.1 3324759.4 2421810.2 3166453.5 2142991.2 3263372.2 3973383.7 2887284.9 0 3537874.4 3245522.7 3636198.2 1890073.6 0 2453321.8 0 3635696.4 3094706.5 5221743.2 0 0 3418512.7 3344007.7 0 0 3046124.6 0 0 2362475 3172012.9 0 3410865.9 0 3929811.2 0 0 0 0 0 959.3135_55.9 C05787;C12480;C16293 Bilirubin beta-diglucuronide;Bilirubin-bisglucuronoside;Coumermycin D;Peonidin-3-(p-coumaroyl)-rutinoside-5-glucoside M+Na;M+ACN+Na;M+ACN+H Multiple InChIKey=SCJLWMXOOYZBTH-SDXZDYKGSA-N;NA;NA 959.3135 55.9 4;4;4 959.3317_55.7 6716196.5 0 0 0 0 0 7453420.4 0 0 3361834.2 0 0 0 0 0 0 0 0 0 0 0 3648656.4 0 4397230.2 0 0 0 0 3477780.9 0 3216665.5 0 3184043 0 0 0 2427804.2 0 0 0 0 3276589.9 0 0 0 0 0 0 0 0 0 0 0 2268250.5 0 6255754.5 0 5894220.8 0 0 3598800.1 0 0 3921087.3 0 0 4132382.9 0 0 0 6019744 0 0 0 0 0 0 0 0 4889112.1 0 0 0 0 1672676.4 4776119.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2245155.6 0 0 0 0 0 4512551.2 0 0 0 0 0 0 4717080.2 0 0 0 0 0 0 3552213.8 3474781.2 7126129.5 0 0 6325950.2 4133745 0 0 0 0 4725329.2 0 0 0 0 0 0 0 0 0 0 0 2874745.9 0 3540663.1 0 0 0 0 0 0 0 0 0 0 0 0 5134561.2 0 0 0 0 0 0 0 0 0 0 0 0 3270099.8 0 3984476.2 0 0 0 0 2949355.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7743293.7 0 0 0 3865538.3 0 0 0 0 0 5217675.5 0 0 0 0 0 4468502 2624200.1 0 0 0 0 0 3143989.8 2777500.3 0 3185430.5 2482326.1 0 0 2607734.2 0 0 4111351.8 4595530.1 5015388.8 3234705.8 0 0 0 0 0 0 959.3317_55.7 C18798 510-Methylene-H4SPT;510-Methylene-tetrahydrosarcinapterin;Methylene-tetrahydrosarcinapterin M+ACN+H Unique NA 959.3317 55.7 4 959.3497_55.7 0 0 1897988.3 1807849.2 4343626.5 4936644.4 3586372.7 2818201 0 2751387.1 3580544.4 3737783.8 0 3214916.9 3640421.2 6825049.8 2947318.6 2629911.6 3866019.5 3507876.6 2675354.3 2430190.5 3197315.5 0 0 2414456.7 2873758.1 2558494.9 0 3226244.1 0 3962738.6 0 3251868.2 3978113.7 0 3805317.1 3200192.2 1686419 0 0 0 3540823.9 3053262.6 2677517.5 0 5350756.1 2369716 2615748 828335.8 2758141.9 2134182.3 0 0 3312325.2 0 0 3817615.4 0 0 0 6626556.1 0 0 0 0 0 0 0 0 3033195.7 3354746.9 0 0 1244859.9 4145509.8 0 0 4417591.1 3670637 0 0 0 4045388.8 1999584 0 0 0 2888124.3 3217126.5 3466923 3322532.9 2627298 0 2591853.6 0 2875725.1 1992142.8 2380841 2500584.9 2222000 2115592.6 2409320.2 5247581.2 2653392.8 0 0 2629848.1 0 0 3877859.7 3662382.6 6608134.2 0 0 2651368.9 0 0 3240798.6 4483228 0 0 0 2681573 0 2781339.3 0 0 2208237.1 0 4116425.2 0 0 0 3048062.7 0 0 0 0 4930788.6 0 0 2967667.6 3774833.8 4367334.2 3736372.3 0 0 0 0 1048737.2 1850242.6 0 3240842.7 0 3644684.5 0 2521334.7 2024606.2 0 2795557.3 2312132.2 4024362.4 0 0 0 0 0 4569327.8 0 0 3551825.4 0 0 2205383.2 3526885.6 0 0 0 0 1768022.9 3185245.9 2521841.1 5218474.2 5189994 0 0 3386663.9 0 0 2859753 4560060.1 3428414.1 3204032.6 3040950.7 0 0 0 2255039.6 2603339.8 2402170.1 1843537.9 4042417.8 0 0 0 4713844.7 0 0 3063588.7 0 0 1965855 0 0 0 3226208.4 0 0 0 0 3083804.9 0 2086101.3 0 0 4729903.8 3116460.7 0 2958350.8 4242320 2215494.1 3148801.7 0 0 2598716.6 5299187.4 0 4580585 0 0 0 3163816.5 2048178.8 2076418.1 2309837.4 4600650.7 959.3497_55.7 C06504;C06505;C11273 Cob(II)yrinate ac diamide;Cob(II)yrinate diamide;Cob(II)yrinic acid ac-diamide;Cobyrinate ac-diamide;Cobyrinic acid ac-diamide;Cob(I)yrinate ac diamide;Cob(I)yrinate diamide;Cob(I)yrinic acid ac-diamide;Acriflavine M+Na;M+Na;2M+Na Multiple NA;InChIKey=NKLHEMWEQJCPPF-YYYLUSCNSA-M;NA 959.3497 55.7 4;4;4 960.3117_56.1 21090312.2 9035809.5 15881802.2 12556285.7 12518807.4 15929142.4 16371922.4 10562534.4 16508199.4 16326505.4 24162184.6 13697160.4 14378287.8 13201776 11874240.4 10982643.5 15877874.6 16939317.3 20648900 11179876.3 10954833.7 16345607.5 15580975.3 21989472.2 14867744.8 11469392.8 15778036.7 13836541.9 12494183.6 20276079.3 11674461.4 11254631.8 20026241.6 10976524.9 15229393.5 11306062.4 15940214.3 12215791.2 11312891.1 20563380.5 16149890.9 14898994.5 16572408.3 18805510.6 15855430.1 23565490.7 20513931.3 14926903.5 14182392.7 14775328.9 8271567.8 7799681.9 14515702 14640598.2 17468078.7 19586022.3 18680303.7 17541059.4 12807359.4 11635785.2 12365765.2 23718286.7 16801907 17001620.6 20265295.5 21493701.9 18865527.6 17696789.7 19214237.2 16604299.5 18271147.2 17726817 16822792.4 14120008.9 11388477.9 14573342.6 21212705.3 19198488.1 18290975.4 18882955 15427412.7 22907919.1 24462900.4 14391113.4 14817598.7 10388612.2 16872140.6 14574271.7 11158993.8 10493838.2 12277558.7 13854483.4 14072320.3 15343545.3 17264078.2 14000404.2 13656315.5 10702679.5 9267594.3 9890083 7112147.1 11030442.1 11216861.9 24936609.8 19858511.6 18904040.1 15295226.9 15877304.2 16521208.2 18848578.2 20399058.5 22373886.7 20510417.7 13712637.8 18222207.2 10293892.6 16252276.9 12215793.7 15876263.8 14374852.8 11119298.9 20895108.3 10598671.7 7171304.5 15326336.2 15643073.2 18063839.5 11357005.1 16229650.8 12909722.1 13566041.6 14876129.9 18449667.3 16864134.9 14982836.5 16359792.4 16539982.9 0 11297155.1 13877123.4 18864960.2 16571684 13311196.3 12724216.6 13410806.6 16791108.2 14950915 16355291.6 14307357.9 8661059.1 10385752.1 7333855.5 16815156.3 13539668.8 18158733.4 19847743.3 11770747.3 18199592.1 8032015.3 14997951.3 16615178 16421096.5 9881519.4 15052528.5 11542320.8 21974149.6 19839668.6 13422296.1 17710918.9 15819312.7 16441829.5 19958174 21885688.1 12161663.1 9260108.3 21242516.5 17151871.7 17104228.4 13561881.2 20400152.9 20933665 19616170.5 15736769.5 20480860.3 15233894.9 16925870.8 13651888.9 11882776.6 16731200.3 11622565.6 12849455.1 12564317.1 16995350.9 15610018.7 16412116.9 14379349.8 16138824.6 17813602.6 8069616.3 9660250.8 12260741.7 7987867.2 21138095.9 21080127.6 14745919.5 19914648.8 15229169.3 21113777.5 21411174.9 19501985.1 20113228.5 20594651.5 16958062.2 20435332.6 18941354.4 15456879.9 19069358.1 18681330.9 11614516.2 12963705 17363608.3 15877208.1 12909770.1 13589330.5 19418581.6 18735103.2 14564152.8 16773594.9 13841241 16826921.1 13469422.2 13051884.5 13262096.9 12423473.1 0 10755838.8 15606126.6 19366252.5 15221083.7 16328460.6 16723679.5 14785020.8 12458704.7 8481950.3 7822568 7416705 13175632.4 960.3117_56.1 C02593 Tetradecanoyl-CoA;Myristoyl-CoA M+H-H2O Unique InChIKey=DUAFKXOFBZQTQE-XVDJLSDJSA-N 960.3117 56.1 4 961.3097_55.7 0 0 0 0 0 0 6522346.7 0 0 0 2694550.4 0 0 0 0 0 0 0 2459791 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2824407.6 2128337.8 3283163.9 5764876.4 0 2056696.2 0 0 0 1976527.6 0 4335744.3 5198770.8 6144611.9 0 2304858 2759472.9 0 0 0 2319857.7 0 0 1667587.2 0 844807.3 0 0 0 0 2816023.7 1614455.8 1384697.8 0 0 1397026.1 1379113.3 0 0 0 0 0 0 0 0 1617581 0 0 0 0 0 1716146.2 0 0 0 1280315.7 0 1756799.6 0 2019679.4 0 2236336 0 7557772.3 0 0 0 2058250.8 0 0 0 0 0 2775712.2 1588496.4 0 0 0 0 1794296.4 2391918.5 0 0 0 0 0 1502187.5 0 0 1936564.2 0 0 0 2599652.6 2094507.8 0 0 0 0 0 0 0 0 0 0 0 4984880.9 3189574.2 2545353 0 0 2287169.6 3742076.3 0 0 0 1453280.7 0 0 0 0 0 0 1376555.6 1315256.2 2768245.8 0 2111094.5 0 0 0 0 0 1680687.1 0 0 0 0 1285609.8 0 0 0 0 0 0 0 0 0 0 1899020.2 0 1606938.2 1711414.4 0 0 0 0 0 0 0 0 0 1699719.8 3222348.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6587645.3 4451800.1 0 0 0 0 1850769.6 0 1566550.7 0 0 0 0 0 1759652.6 961.3097_55.7 C04611 Indol-3-ylacetyl-myo-inositol L-arabinoside 2M+Na Unique NA 961.3097 55.7 4 961.3322_55.9 0 0 4586068 0 0 0 0 0 1537751.8 0 0 0 0 0 0 5278864.3 0 1213603.1 0 0 0 0 3622216.6 1774229.7 0 0 0 0 4165633.6 0 3353615 0 0 5459942.8 0 0 0 1725653.6 1524614 3593729.6 0 0 0 0 0 0 0 0 0 0 0 0 5866192.2 0 0 0 0 0 0 0 1679088.4 1441260.1 0 3615438.1 3174053.2 2238905.3 0 0 0 0 0 0 1359352.6 4253327.9 0 0 2942820.2 0 0 0 1669028.2 0 0 0 5770088.6 0 0 4042718.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5477493.5 0 0 0 0 1396514.3 0 0 0 0 1915807.1 0 0 0 3237995.1 0 0 2210556.3 0 0 0 2002875.6 0 0 0 0 0 2935708.3 0 0 1244471.4 0 0 0 0 0 0 0 0 0 0 0 4772285.5 0 2806821.4 0 0 0 0 0 0 0 3482940.6 0 3370989.7 0 0 0 0 0 5415686.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2388092.7 0 6370751.9 0 0 0 0 1447838.9 0 0 0 3248294.5 0 0 0 0 0 0 0 2052180.1 0 0 0 0 3675658.1 0 0 0 0 0 0 4303813.1 0 0 2245679 0 0 0 0 0 0 2998330.6 1783700.6 0 0 0 0 0 0 0 0 0 0 0 0 0 4763593.7 0 0 0 0 0 1542263.2 0 2569207.7 0 0 0 961.3322_55.9 C05773;C08751;C08770;C09959;C11545;C17457 Cobyrinate;Cobyrinic acid;Cob(II)yrinate;Cob(II)yrinic acid;Bruceine B;Isobrucein B;Paeoniflorin;Cobalt-precorrin 8;Cobalt-precorrin-8;Albiflorin M+Na;2M+H;2M+H;2M+H;M+Na;2M+H Multiple NA;NA;NA;NA;NA;NA 961.3322 55.9 4;4;4;4;4;4 961.608_25 0 0 0 0 0 0 0 0 1093520.7 0 0 549694.1 4242688.8 4697626 0 0 937719.6 1288663.9 0 0 0 1468378.6 1369100.5 0 1672759.6 0 0 1698240 0 0 971844.2 1485412.7 10130187.9 1273688.4 0 0 2325138.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1738023.7 0 6242373.8 0 3543790.4 0 247424.8 0 2380507.4 0 1014207.5 0 0 0 1029628.1 0 0 0 0 0 0 1343226.7 0 0 0 0 0 0 0 3247065.4 0 0 4042385.4 0 1820707.3 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 1433539.3 0 0 0 0 0 1285780.8 0 0 975922.4 0 976127.5 0 0 0 0 0 0 0 0 0 0 0 0 1328991.6 0 361127.5 0 2777258.6 1562572.7 0 0 0 479523.3 1703254.1 0 0 1213029 0 0 0 2244909.8 0 0 0 0 9126046.7 1753095.2 0 0 0 4185390.6 0 1155862.5 0 0 0 0 975672.4 0 0 0 1716743 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3396314 0 0 0 0 0 0 0 1662322.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1359280.2 0 0 0 5515951.3 0 0 0 0 0 0 0 0 0 0 0 961.608_25 C09421 Emetine 2M+H Unique NA 961.608 25 4 962.3091_56.2 10840943.2 6571284.1 7258977.3 18133260.2 12048218.8 13427812 13244710.9 9825307.4 10033440.7 9913969.5 14291060.7 12720371.4 13416624.1 10282620.6 10179922.5 12712840.9 13009323.2 12276897.8 12585059.6 13534960.6 12958175.8 12456246.6 9600054.2 9947594.1 13218961.5 9280421.9 9732436.8 9950685.8 10770181.1 14623855 8001310.9 29527776.5 13338658.9 9290452.1 4481107 13332175.5 10498639.6 13708134.2 22409235.6 33843768 14668139.3 10411316.8 10615133.8 12084780.3 23525396.1 9932650.4 13194873.3 11566752.6 8408371.5 8599748.2 6338958.8 4500090.1 5711480 5798269.7 14779662.5 14474887.5 14283337.2 15684683 1355304.2 9118626 17465043.5 9363651.8 17932504.3 15682031.5 18141074.4 17526271.4 12803448.7 8747559.3 16453525.7 16567389.1 16040339.9 14685489.9 13982968.2 17381135.9 4243969.2 9011258.7 12938592.9 11383030.3 15856789.6 16947520.3 16266605.4 11654793.8 20647097.8 14855502.8 12725187.2 13311241.3 13596708.9 12802242.3 10613999.9 12358691.2 11617479.8 9531758.1 8948874.3 16227484.7 14450683.4 14302856.5 14184357.3 6038509.4 2529283.2 4550922.6 7839379.2 9659811.6 4840552.7 7331609 10776697.2 9957738.4 15322887.8 6840817.8 29153257.2 15659650.4 11655576.4 13012824.6 11157356.7 25377090.1 11497506.8 13106455.5 11516861.9 13321463.6 12928142.3 11459780.6 9657037.4 15216346.9 8525008 8836334.8 11288221.3 10197653.6 13771150.6 13753216.8 10050452.7 8265145.8 10096299.5 10693765.7 11427048.3 14582624.3 12957461.9 14765646.5 13906574.6 3822974.2 9019112 10601725.1 10423534.8 9037031.9 21352147.9 10431907.1 30917672.7 17770072 11843839.2 13108416.4 10777001.3 6587571.7 4136128.8 6059884.5 12251264.2 9496888.6 9820692.9 15008448.6 10218048 9627198.9 10848962.2 15724519.9 8676792.1 25065660.4 6559399.4 10679455.5 12648097.1 16487723.8 11232028.9 14051677.6 13064935.2 10155957.8 13940072.2 11687537.7 14803986.7 11699601.8 7211534 14532894.8 15147219.6 12015829.1 13847601 20209242.6 11055092.1 10377246.6 9863329 14672113 12601265.2 13420817.7 14220975.8 6894176.2 7048794.1 10201257.7 13341949.6 13586628.3 9418685.8 36979984.4 14258338.3 11219259.5 13291615.9 13125852.2 6043633.2 7221522.1 15744307.5 7848034.6 27183170.7 10979391.6 13459780.7 14100118.4 14443078.5 12391617.7 13386765.6 13290008.5 9934397.2 13175726.8 10026681.4 10206624.7 11025767.9 30214701.4 13173348.8 10307326 12151942.5 13496011.1 9468460.9 13291611.5 8965112 6631629.6 12577776.8 12528696.7 19992200.5 12858970.9 22462961.3 11510611.8 9675313.4 7576007.3 21463562.1 10327763.7 0 19438761.6 11925971 9426100.6 9671101.9 9286160.6 8683464.3 12498250.8 23058871.3 5722395.2 7709329.7 6960563.5 10213884.4 962.3091_56.2 C17674 Cassiaside B2 M+ACN+H Unique NA 962.3091 56.2 4 962.3403_65.2 0 33227756.2 19334783.6 0 14274915.6 0 0 0 0 0 0 0 6416840.9 23601435.5 0 5822333.9 0 0 0 0 0 0 4715121.4 0 0 0 30021499.4 0 0 24685361.6 881551.5 0 0 0 0 0 37320557.4 0 0 0 0 0 12112455.1 17654721.3 0 0 36659075.8 0 0 0 1195090.2 15380780.2 19615515 0 0 22913801.1 0 32174131.9 0 22123843.8 0 0 0 0 6057187.8 0 0 3299530.4 0 0 0 0 27637920.1 0 0 0 0 0 38407497.6 5539106.8 0 0 0 0 0 0 0 0 4200705.2 0 0 22689202.6 0 0 42710278.9 0 26762282.5 0 0 29750222.2 0 0 6676943 5973084.5 0 0 0 5953506.7 29039444.4 0 0 0 8652163.8 0 4987808.6 0 22404956.9 8615144.8 25126846 0 0 0 0 0 5333888.4 35074253.1 0 0 0 5715780.5 0 0 16553177.7 22958387.7 0 0 0 0 8103147.8 0 6631651.3 0 26653537 17569406.7 52103983.9 0 0 8265281.9 0 0 5743789 0 0 0 7951573.6 0 8182390.2 8958539.8 11937064.2 0 0 0 4368037.1 8001389.8 0 0 10149614.3 0 0 0 0 10368905.9 0 0 0 10840407.9 0 21347131.6 0 8486403 10731259.3 0 8021464.5 51035908.6 0 38130290.7 0 8652147 0 30108763.7 0 0 0 0 0 0 0 0 25801527.5 0 0 0 31594178.3 5129873 28029042.6 0 0 0 0 0 8489643 9285386.1 14257177.6 26558138.6 0 0 29318926.4 0 7607939.9 0 6429511 0 0 0 0 32734887.8 13570372.1 0 0 0 6659779.4 0 0 0 0 0 0 34917680.7 6087460.2 6873707.3 0 0 4098310.4 0 0 44980096.5 0 962.3403_65.2 C13684 Clindamycin hydrochloride 2M+ACN+H Unique NA 962.3403 65.2 4 962.5375_50.3 0 1283214.9 1557483.5 2324099.8 0 0 0 0 0 0 0 0 0 0 0 0 7330407.2 0 0 0 0 0 0 0 0 3834291 1287432.8 2000725.8 0 6565627.5 0 0 0 5272440.9 0 6952977 0 0 0 0 0 0 3296575.2 0 0 0 0 0 3697178.6 3146031.2 1616747.6 0 2675411.2 1060920.6 0 0 0 0 2291920 0 0 0 8274628.5 0 0 0 0 0 0 0 0 0 0 0 1207682.7 1221423.8 0 0 0 0 0 0 0 0 987789.5 0 0 0 0 1447972.3 0 0 2359743 0 0 0 0 3327435.3 3155901.5 0 1248031.3 1498043.7 1799413.3 3374569.1 0 0 0 0 0 0 8432203.2 0 0 0 0 0 0 0 1309309.9 0 0 0 0 3022575 0 0 0 0 431036.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1620066.5 1646895 1463512.5 2423364.9 0 0 0 952756.3 0 1362597.6 0 0 0 0 0 0 0 0 0 0 0 0 0 10280386.8 2496459.2 2240697.8 4204071.4 5930582.1 0 0 0 10105395.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3995284.1 0 3860309 1554310 1860582.2 2194730.5 0 0 0 0 0 0 0 3945797.2 0 9295629.1 0 0 0 0 3039588.8 0 0 0 0 0 2358214.9 2270359.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2001963.8 3236075.8 1660954.9 0 962.5375_50.3 C08904 Officinalisnin I M+ACN+H Unique NA 962.5375 50.3 4 962.8628_65.7 2932336.3 0 4036757.9 4471100.8 3907297.3 5842467.8 4357272.6 5373525.5 0 4156997.6 4261082.5 5220947.7 0 4610728.7 5676122.4 4175767.3 5687234.8 3427626.9 5256450.4 0 0 3457330.8 3992777.6 4217927.3 0 0 3763390 4131789.6 0 3324070.6 3456917.4 0 0 3521815.4 3729173.9 4214108.8 0 7151505.4 5057388.8 0 0 3508385.2 0 4025569.9 3619891.4 3925340 4505455.6 0 4060437.1 7629987 0 0 4748755.4 4596132.5 4054969.9 3698342.7 4662730.6 0 4848018.3 6800694.8 4274860.9 3955628.2 5065286 6090588.2 5008171.8 3442807.4 0 5540942.4 4203763.9 6682977.9 3528918 0 0 4877088.3 4576498.1 4406938.7 4444909.1 2669998.8 4487825.5 3123864.3 0 6452081.3 3977346.4 4086655.1 4656765.2 4717286.2 4081002 3020818.8 0 3958290.7 4968598 0 0 3211453.9 0 4925827.9 3324916.2 1948850.3 3644094.7 0 0 0 3504621.1 5233477.5 3460044 5382791.1 4674128.2 2932473.4 0 4076460.1 5343331.7 4641629.3 4261040.3 4249135.4 2044408.7 4037110.9 0 4483042.4 3573734.7 5772271.1 5203684.1 4886530.1 3519162.9 7760579.2 4260406.2 4180683.3 0 5241069.7 3664777.7 3483579 4490308.9 3316784.3 0 5267217.1 3399693.6 5992116.5 5647591.8 0 3716678.1 4567384.8 4905636.8 3200309.9 4628584.7 3991844.7 3556411.2 5765566.5 4800637 3884695.4 0 0 3281786.1 0 4633136.8 4308721.7 3269743 4570425.7 3504925.6 5128768.5 0 0 0 2823746.7 3122479.3 4397827.8 4536991.4 5261329.7 0 3861274.9 5579803.3 4903574.3 4872178.2 4423792.2 5167227.2 0 3094915.4 4725152.5 3399789.2 5880314.3 3647306.3 3874046.7 3290506.7 6129712.5 4305364 4017971.2 5590704.1 0 5181708.5 1956742.5 5825358.5 0 3959558.2 5707485 5792430.8 0 4454821.4 4169272.4 3642999.6 0 0 0 4395623.5 5488155.8 0 4823666.9 4335120.5 6358427.8 5607856.1 3255899.9 3562227.9 4593978.1 0 4771197.7 3520799 5387737.1 0 3741912.4 3669752.4 4673434 2864119.7 3725887.6 0 4790746.4 3217408.8 4332789.2 5323804 3892418.3 4648904 5775849.6 4294419.2 4414117.6 4508258 0 3953650.2 3501971.4 0 4275975 2811503.2 5229645.1 3104053.9 3732835.3 3739594.2 4730645.6 4689540.1 4268494.5 7679175 0 0 962.8628_65.7 - - - - - 962.8628 65.7 4 963.3296_55.9 0 0 0 0 0 0 0 0 0 0 1916244.6 0 0 0 0 0 0 0 5079398.2 6531229.7 1394855.7 0 0 1605334.3 0 0 0 0 0 6147113.9 1406295.8 0 5698827.5 8679559.1 0 0 0 0 7513162 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8297102.1 4039641.2 5784397.7 0 0 0 2142559.3 0 0 0 0 0 0 1281348 0 6161423 0 0 0 4322522.1 0 0 0 1475077.3 0 0 2312580.1 0 1718153.1 9934251 0 0 0 0 0 5616894.2 0 0 0 0 0 0 8719270.9 0 0 0 0 0 0 0 0 0 6530974.1 0 0 0 0 0 0 0 0 2873023.1 0 6024614.3 0 0 7666222.7 0 0 0 0 0 0 0 0 0 0 0 1776875.4 0 0 0 0 0 0 6306232.4 0 1346612.8 0 0 0 0 0 6352714.8 11995148.8 0 2092773.2 0 0 0 1300842.4 0 3904400.2 0 0 0 0 0 6667774.6 0 0 0 0 0 0 0 8944342.6 1738782.7 0 0 0 0 0 5426834.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7100483.2 0 0 0 0 0 0 0 0 0 1587975.3 0 0 0 4339504.1 0 5812766.7 12713010.2 0 0 0 0 0 0 0 0 0 4412535.5 0 0 8354674.7 0 0 6051714.7 0 0 4969956.4 0 0 0 0 0 0 0 0 0 0 1572883.5 0 0 0 0 0 0 0 963.3296_55.9 C08438 alpha-Amanitin M+2Na-H Unique NA 963.3296 55.9 4 963.4755_45.9 2653128.2 4807647.4 6184479 5730826.8 1544880.9 1247737.4 1871994.5 0 0 6668220.9 0 1534419 1878769.1 0 2258631.5 2507361.8 2382206.9 0 0 0 3404385.5 0 0 1537141.9 1941424.1 4908123.1 4231099.9 0 0 0 0 0 2163457.5 2405504.6 0 443350.6 0 0 0 0 0 0 2387901.1 1909084.7 0 0 1693082.2 0 4813428.4 4880078.3 3215061.6 3875606 1572977.8 1931852.1 0 0 0 0 0 0 0 0 0 0 0 3075174.1 0 2893425.8 0 0 0 0 1961179.3 0 2634760.1 2487678 0 3127830.6 1738721.3 0 0 0 0 0 0 0 0 0 0 2163245.2 0 0 578390.2 0 0 0 0 4525895.4 5047280.2 3457627.9 2590610 2464851.4 3709145.4 0 0 2612302.9 0 0 0 0 0 0 0 2470261.2 0 8832250.7 0 0 0 1854261.7 0 0 0 2660315.1 0 0 0 0 0 3034593.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2094412.9 2352580.6 0 1104691.5 0 2892406.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2013594.2 0 0 0 0 0 0 0 4524981.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6325234.1 0 0 0 0 0 0 0 3014503.7 1678350.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2660862.3 4325155.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3736821.6 3217357 1085477.6 0 963.4755_45.9 C06399;C06408 Hydrogenobyrinate;Hydrogenobyrinic acid;Precorrin 8X;Precorrin 8;Precorrin-8X M+2ACN+H;M+2ACN+H Multiple NA;NA 963.4755 45.9 4;4 963.6404_41.9 13317882.6 18415468 19916804.4 17007994.4 12216787.4 5630964.3 12702109.6 20564827 4466470.4 5215610.4 4882920.4 11533662.6 10344489.5 19724489.7 10888521.1 14322633.4 5271157.9 18766371.2 5806778.6 9861346.2 4733177.5 4869224 6992884.3 5707553.3 18871189.7 15731847.9 14591662 9072064.5 7960364.5 19344144.6 8982120.4 22772796.4 9736538.4 3319118.3 6941269.9 10556066 13152885.8 23708380.5 4585911.3 20814958.1 7325104.9 17227844.9 5477768.5 12489073.5 9481860.1 12156034.4 13076184.9 9290262.4 22387514.8 20539832.8 6226770.7 16354948.6 15566061.9 17256240 13896916.1 36548369.5 6911068.6 6041703.6 5149548.8 8351531.7 11546915.1 11504475.8 31580561.3 11972206.5 14229409.2 7632868.1 13590399.5 6779181.3 8616417.1 5995487.9 15189789 10537607.5 5914942.5 5731994.9 14613673.4 18521206.8 11503575.4 7602050.7 10985382.5 8823960.5 9981918.4 6430423.6 13295055 8758933.9 10041650.4 13155893.3 6272312.3 15163767.6 10884268 6523856.9 19897108.1 9076920.3 13757213.9 4612921.1 7115647.6 11183691.3 16097545.1 13450561 15920889.3 16832290 21842485 15237888.1 21378246.9 8524823.1 6208642.3 6097219 20213023.6 12411351.1 11486531.3 13739864 5992771.5 15169221.6 6995781.7 1603044.6 7060903.8 7135020.8 11870068.9 9372954.3 15546538.6 8670218.8 19292121.3 6023006.8 10193254.7 13552352.6 7080509.9 31107814.3 6404341.6 7637795.8 5123318.7 12556540.9 13243355.9 8199805.6 15818853.1 17295264.5 6807843.5 9121646.3 15220787 0 4901812.7 17926055.1 16448058.5 4801352.6 13866598.5 16165793.1 14460552.2 7404803.5 20316883.5 18733344.8 11311058.6 26409361.8 15059364.7 15418211.6 13006087 4843410.2 11103410.4 7547399.6 11308782.8 12691164.9 7946424.3 15861748.4 10468086.9 13709116 15406294.8 6014355.3 10003103.4 11937454.9 5906468.1 13152472.9 8726674 11520795 6575377 3641484.3 10471025.6 18552232.7 22380583.2 5197077.8 15882920.9 19021865.4 8747931.7 16661973.6 5943516.3 5800078.4 13910632.9 5209610.9 8617587.3 18358824.3 24129068.7 3324870.9 3843783.4 4810659.7 10133058.2 14363474.8 12746244.8 11934792.5 15030345.8 8723687.7 16766364.9 23626009.5 24586689.8 21009536.5 11301658.5 23461064.5 5345876.2 9534583.2 5363810.7 13508637 9776628.2 10499162.3 8102403.9 5393965.1 12258634.6 7823836.4 6203653.1 12364189.6 23888186.7 7040170 8575457.8 6312825.4 7358139.6 10194247.8 9545321.7 13234157.5 16933895.8 12589701.8 5783024.7 11221464 8664750.9 28704792.5 18461096.9 7828046.8 4186284.4 7065682.7 11802179.8 20435406.5 10261950.9 8344831.6 7190497.3 15809163.4 6623765.2 8448686.7 13977259.4 19904312.7 8959079.4 16213833 19168848.2 22921336.2 13215278.4 963.6404_41.9 C04150 beta-D-Mannosylphosphodecaprenol M+Na Unique NA 963.6404 41.9 4 964.307_56.1 0 0 7869003.4 7219030.3 6213246.4 0 0 10402628.6 0 0 0 6841364.5 0 0 6438968.4 10694730 0 11623635.3 11486839.5 10593306.7 0 11848561.9 0 10323181.6 0 5444996.3 0 10066099 12777828.7 10449231.6 11003274.3 0 0 0 10385509 0 7994258.1 11668655.2 6817599.9 11916021.1 6542756.2 0 6824897.6 0 0 0 6914577.7 0 0 0 5972547.3 6232934.6 5695761.5 0 0 8399056.8 10343326.1 0 11575480.6 6840753 12049831.3 0 8424976.3 6235403.5 11553448.8 13355322.9 8210317.7 9690024.4 9963679.5 7851527 0 6769828.2 0 12470813.2 0 0 11830177.8 10022990.4 6213422.2 11914751.9 0 12570097 9515807.2 10342576.7 10835101.5 8318922 7553496.7 10773803.4 10396817.1 8680649.9 8634580.3 9977950.8 0 11838617.3 10234003.5 0 10258542.7 0 3732781.8 5418731.4 0 0 4449264.9 10668480.6 10144957.6 8813925.3 10532244 9843201.6 10680300.4 11811663.9 7869311.8 0 10785430.5 6935784.4 7034466.7 0 7825247.6 6431962.1 11468501.7 9684747.3 0 11436030.1 11249601.4 6582446.9 9942702.7 9810092.7 16681906.1 0 0 9804950.3 7285341.7 0 0 7728569.4 10861904.4 10534045.1 10234064.4 0 11021886 0 7570702.8 9836428.6 0 0 0 13283425.8 0 0 6068743 0 9342414.6 0 8840026.1 0 0 0 8235797.1 0 0 0 0 0 5689089.9 0 0 11858378.4 0 0 0 4628388.4 8368447.1 0 9393015.5 10260901.2 6475787.2 8159816.1 9666510.5 12150224.9 6834920.5 10760403.3 12359627.9 15283013.1 0 0 9844202 0 8156558.4 4654972.3 8320962.9 0 0 0 6861616.5 7634091 11351363.9 9169665.9 8259087 0 0 4497415.3 4900602.8 0 9261523.1 10005051.4 10817958.7 8932271.9 0 0 0 0 12017522.9 0 12735732.7 11982583 0 0 8343473.7 0 10775369.4 9516070.9 6008322.5 0 8642804.4 0 0 0 0 10933830.1 0 0 0 6811742.8 0 7535938 0 12003291 0 0 0 7803951.5 11604791.5 0 8061256.6 5854374 6815194.6 0 0 964.307_56.1 C06839 Azlocillin 2M+ACN+H Unique InChIKey=JTWOMNBEOCYFNV-NFFDBFGFSA-N 964.307 56.1 4 964.3486_56 0 4497591.7 0 7752236.7 5646714.6 11596431.2 13944486 13967968.5 10939173.6 9883387.7 9252695.2 6945892.3 8685872.3 10984827.5 9449455.9 10417071.6 6842361.7 12287608.7 0 10669893.3 12058084.4 12051634.3 0 10311969.1 8747661.1 5707125.4 5982807.6 13568047.8 12500308.7 0 7310415 10923387.9 11601539.1 9974307.7 4697009.6 10967603.3 8903894.1 0 6694939.3 0 6055514.3 11215615.6 0 9323618.6 0 12727110 6389493.9 7330881.9 6337592.1 6399365.9 7296494.4 0 7062651 9114843.9 12176806.9 6576453.4 12503911.9 8863804.6 0 9147242.3 0 12664586 8888492.7 4099682.4 0 0 7052824.5 0 0 11672727.5 0 7244843.8 9750579.1 0 9453695.3 7785782.8 0 0 7013449.2 11019372.5 11112712.2 0 0 0 10422673.2 11050807.3 9597702.2 0 17587279.7 9349521.5 8060144.8 0 8839685 0 0 10095782.3 13159122 6591987 4780916.7 9171614.2 5545665 7403141.2 3842281.2 14154754.8 0 8707254.7 10540651 12697328.1 0 0 8830034.2 9205070.5 0 10046232.8 3753293.9 10300409.1 8262970.7 7000408.7 0 0 9510512.3 0 12178293.7 7294855.2 0 0 0 10463315 10412930.9 0 6336208.2 11361416.5 11690898.7 7473115.3 10779458.8 10893216.2 12167634.3 0 0 11221917.9 6098026.4 0 7447296 11402353.4 8545440 14604231.4 10991099.5 9837037.1 8363265.9 6989358.1 12028113.7 5613587.1 0 0 15340208 11114039.7 0 11212820.7 7304865.3 11698860.7 8958465.1 10028655.8 6975625.3 11294466.9 12245223.2 0 8445195.1 11018511.8 12104978 7765977.1 8923436.7 12335824.7 0 8220502.1 0 5413544.7 0 0 6570908.3 0 0 11160053 0 7837374.1 8898078.6 0 6954240.7 3855198.2 0 0 0 0 0 3877218.5 0 0 8616770.2 10854400.1 7025313.4 5493514.6 4311707.4 6233371.9 6030187 8224749.9 0 8557056 11801410.2 12200065.4 11158352.6 11145509.2 0 11820049.9 0 14916924.5 11622535.1 10135148 7050481.4 11617722.1 8231587.1 7128271 5556670.9 12205128.7 8187689.5 7474918.9 11569772.7 10747323.7 12405054.4 10885481.7 9736843 14987031.7 10011163.3 6371184.1 9647647.1 6608872.7 0 9911930.4 10069554 10944132 9719629.6 9653923.6 0 10872796.7 0 5599367.6 6035830.4 5624466.7 9584259.7 964.3486_56 - - - - - 964.3486 56 4 964.5361_50.3 0 4373623.9 0 4918249.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7407568.7 1321833.1 0 2988457.7 2506304.2 2380148.9 0 2157472.3 0 0 2734930.8 0 0 0 0 0 810190.9 0 0 0 0 0 0 0 0 0 3161232.8 2851215.7 3410438.1 0 0 0 0 3000095.1 0 0 0 0 0 0 5809884.9 1882307.1 0 0 2631016.8 0 0 0 0 0 0 0 10233571.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1008363.7 0 0 1515643.8 0 0 0 0 2624295 2150899.1 2291813.1 0 2047843.6 1828080.5 0 0 0 0 0 0 0 0 0 3705075.3 0 0 0 0 0 0 0 7388410.2 0 0 1989250.2 0 0 0 0 0 0 0 1729124.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2181304.2 1442138.1 2843785.7 2213512.1 0 0 0 4067964.4 0 983585.8 9796988.3 0 0 3084407.1 0 0 0 0 0 0 0 0 0 0 2132422.4 2059947.2 166491.3 0 0 0 0 0 5857171 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1801555.3 3691764.9 2310274.3 2116954.5 0 4834885.5 0 9138090.8 0 0 0 0 1732780.1 0 8997636.3 0 0 0 0 0 758175 1294795.3 0 0 1457431.7 1626734 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2983251.1 2601970.7 1579406.3 0 964.5361_50.3 - - - - - 964.5361 50.3 4 964.6446_42 7398901.3 6257680.9 9555928.7 9481589.6 6317929.1 5081150 4310578.1 9711910.9 2867073.9 2127675.9 9893258.2 4883520.7 3421791.9 7158957.8 5380896.1 6502042 3860530.5 6532368.8 5278027.3 10210524.9 2423331 1717352.2 5046983.9 3857036.3 12009367.3 12090326.7 10929024.9 3871284.5 2160176.9 10340772.7 5253855.9 8095676.7 4695884.5 1927364 9959622 2896746.2 5564255.9 6430711.8 7598526 7923123.5 2918472.7 11857582.9 6157226.1 5821333.1 3310754.1 5056480 5947155.3 6804744 5088602.3 10710978.4 12883295.3 9131606.6 8405768.3 8868383.7 6842175.4 17465918.5 2822359.9 2784112.2 4651114.3 3874012.9 9218952.5 5033921.3 11949584.6 6516694.1 10958742.9 5361532.6 8990189.5 3881592.6 3749492.9 3708276.1 8726120.7 5589544.1 2933474.2 10934103 8734456.5 9407898.5 3834028.7 2860958 7132422.9 4108498.5 4822699.1 2283579.4 7885838.3 4042353.4 5209197.7 8187577.2 5087689.2 7761107.1 2561816.8 2988714.5 6241655.6 4591498.1 5348481.7 2309112 4921635.1 6115239.5 8063513 9011235 9790525 9984097.4 11084561.3 9780510.5 10204713.9 3962414.5 4070403.6 3912814.4 9626719.4 4386152.8 5373121.4 4439920.9 3000003.2 6466827.8 4529055.5 3752929.3 4994454.6 0 0 5089335.6 3925297.8 7776517.8 7712777.3 3711607.4 5005210 11648559.9 4119558.6 16135403.3 3301797.2 4629789.4 2514138.1 5574121.3 8743739.8 5113335.6 5740239.4 10615917.7 4848323 4658288.3 5948598.6 0 4839772.8 4613559.4 6743589.9 5093625.2 8002808.8 5712360.9 5232185.7 15178702.8 7421988.2 9737679.6 6601699.4 8894275.2 10647045.2 7268659.5 4834982.6 2653923 5566704.3 4941924.7 5184160.9 5568477.5 4257969.3 4352938 6323612.5 9373039.7 4291768.1 2634878.8 4396964.2 4941866.3 3278210.7 7398771.3 2918023.3 7665449.9 1931412.1 0 4435742.1 10533806.1 9838716.7 4241919.1 6575122 11535397.7 2035616.1 11490479.1 5062741.2 2882420.7 8517191.4 1790255.7 6823524.2 9054842.8 11935587.3 0 4366430.1 4131762.1 10956622.8 5012751.8 8417821.3 4927116.1 8183374.8 11889716.1 8133315.2 11247135 11665669.8 8607920.4 5323116.7 11144341.9 5283502 5669579.1 4792211 7444482.7 6895919.1 6805925.8 5175067.1 2163650.8 5521526.6 7695997.5 4832090.7 8739940.2 13252391 4288809 2693745.9 2263394.5 7610253.6 4483205.1 4091265.1 6734878 11056426.7 10165386.4 3261991 8752726 5837673.4 6570249 5206696.4 2435753.4 3956608.8 4272471.7 4590070.4 8254534.3 1002790.5 3082558.5 5090846.1 10502602.9 2859322.8 5526703 8442210.7 7703779.8 2888492.2 10894089.1 9675093.1 13095203.6 10855511 964.6446_42 - - - - - 964.6446 42 4 964.7814_66.1 3751522 3675524.9 4267766.4 0 4177650.5 4245185.6 5037389.5 4067549.8 4495392.4 4641045.3 10664144.9 4232747.6 5444052.5 4362173.7 4662138.8 5446898.3 4389881.5 4647254.7 4857306 4319492.3 4485246.7 4467010.4 4135038.4 4606971.7 4608993.3 4267066.7 4133570.6 4417680 4456673.1 7969041.6 4639246.1 4037415.3 6490678.5 4479340 4549971.9 6293655.2 4397436.7 4607665.1 4157008.8 4163485.6 4691281 4370634.7 4171003.7 3913214.4 4196989.2 4388315.3 4217220.1 4335966.4 4414757.5 4228937.5 3447766.8 2208065.5 6296674 3882661 4898371.7 4580782.7 4229878.7 4554781.9 4624886.9 3665221.7 3742653.6 4402656.7 4429236.8 4716192.8 3935399.4 4962771.5 3176974.3 6160996.2 4509406.8 4580190.4 6342107.6 5931952 3689257.5 6504201.8 5158023.6 5394086.7 7938931.3 3827377.6 5081833.2 4675478.4 3710862.7 4396566 5156410.6 4561173.3 4614191 3250043.2 5330531.5 5031615.7 3631466.3 4675893.6 4374463.1 3656033.6 4366076.8 5120037.6 4453873.9 3949906.8 6663998.7 3101851.6 5779325.8 3911016.5 2009280.4 3450876.8 3410353.7 5284538 4717011.7 4594051.5 5153994.7 4701749.5 5065283.9 4861842.2 4853900.2 5030002.4 5140012.9 4546166.6 5732072.2 5008392 6282506.8 5263821 5388734.3 5079515.6 4266856.7 5652313.4 4930790 3866546.7 6025423.1 4926103 6215178.5 4439169.9 4778134.2 4710524.8 4925738.6 4929672.8 4324693.7 4921098.2 5564270.9 5362825.7 4996415.7 1579960.5 5193249 4707427 3871861.8 5066604.8 3845477.3 4388646.7 4210849.2 4413663.8 2921146.2 0 2005081.9 2478927.8 8809215.1 5744605.6 5864618.2 5116931.2 3898673.1 5377302.3 4287105.4 4347174.9 4188267.4 4853873 4475503.3 4861161.4 5017300.5 5357433.8 5667840.8 6013438.8 4659708.2 4616826.2 5386947.7 4245172.7 4774909.1 5129544.1 4645706.2 3483103.1 3371647.1 5955570.6 4886715 4292037.9 4542157.5 4255924 4826262.8 4787736.1 4182574.6 4586847.4 2920189.3 3483244.5 6611177 4107479.7 4234545.6 4044122.2 4008598.3 4865204.6 5087761.2 3014987.5 4115725.9 5815682.3 4004157.1 3779947.7 2681979.5 3181722.8 6284474.8 4893226.8 6783775.1 4253817.2 4438653.7 4449635.1 4094331 4384346 4446423.9 5111393.1 4803403.5 4523443.9 4570473.2 5463325.3 5510830.8 4346274.3 6202700.4 4715099.2 4377760.2 4495288 4324969.4 4105733.9 0 3373074 4174543.4 4177560.7 4790557.4 4474157.2 4281745.9 4723973.2 4688760 3948620.8 4723846.5 4475824.5 0 4619807.3 4488628 4480291.5 5185130.5 4281340.5 4665213 4446560.4 4411478.4 3705148.5 10246217.8 2817123.4 3364264.7 964.7814_66.1 - - - - - 964.7814 66.1 4 965.339_55.3 0 2057403.6 2023151.4 2767048.9 0 0 0 0 0 7410266.9 0 0 0 0 0 0 0 0 0 4256406.6 0 0 0 0 0 0 3370736.8 0 0 0 0 0 0 0 4598965 0 0 0 0 0 0 0 0 0 0 0 0 0 2683945.8 3084783.9 0 2374638.8 1884874.6 2327620.5 0 0 0 0 0 0 0 6331594.7 3645895.1 0 0 0 3605205.4 0 0 0 0 0 6932324.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4139673 0 0 2707287.8 3327002.7 1370138.2 0 5242433.5 2544338.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5686673.5 0 0 0 0 2980534.2 0 5910714.9 0 0 0 0 0 0 0 0 0 5201322.1 0 0 5403153.6 0 2159063.6 0 1771609.3 1709806.3 2965127.5 2148799.7 0 0 0 4192564 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7459527.5 0 4284933.2 0 0 0 0 0 0 0 2988444.2 2464295.9 0 2291720.9 0 0 0 0 0 0 0 0 0 5680419.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4999049.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1868583.8 2977426.9 0 0 965.339_55.3 - - - - - 965.339 55.3 4 965.6464_42.1 4295809.9 4461098.1 3164336 0 0 0 3017317.6 3886109.4 5858697.7 42370.7 0 0 0 2027258.7 607855.8 0 0 4582700.9 0 1467566.5 0 0 0 0 4299300.6 7715441.5 3796915.9 0 0 5429763 0 5610678.1 0 0 2196460.9 0 0 1264825.2 0 0 0 3945149.9 1120265.3 1046999.4 0 0 0 6518955.9 3418391.9 0 4355510.4 0 7179835.8 1565697.5 1432948 6116695.9 9267911.5 0 0 1803192 2050201.6 2006037 3203254.7 3364344.7 2862716.4 0 1868120 0 3274369.4 0 0 0 0 4710638 2139018.6 0 0 0 0 0 0 0 1956556.4 3116989.5 0 2217364.1 0 3083575.1 6917310.8 0 4103527.3 0 3384962.8 3672411.7 1247455.5 1430158 0 6727096.9 5565726.9 3089880.1 7438932.9 2084388.9 3015318.7 0 0 0 4580989.4 4382295.5 1991772.2 3271155.5 0 3661320.8 0 0 0 0 0 0 0 0 3683644.4 0 793941.5 2656814.5 0 4040939 0 4968138.9 7918028 787637.7 2195624.8 0 2464017.9 3859550.4 6632794.1 4261534.1 2540237.9 0 0 0 2395595.3 0 0 4516163.4 2716782.7 4649109.5 1404991.9 0 0 4647685.1 0 0 0 0 0 0 1797683.6 0 5020046 4013375.3 0 2918164.1 0 0 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7147747.2 11553820.4 13331234.1 5598509.8 8798945.1 8655618 7158434.8 11091495.2 10427134.9 11116500.7 10810086.5 7718799.6 9633082 6631945.7 9113390.8 10566240.9 9129244.8 8660752.9 11401630.4 9745655 9514237.3 7124212.5 7726531.6 5255109.4 6706824.2 10008533.4 8826856.4 8229631.6 10762892.9 10684189.7 8402387.9 9436542.7 7902160.1 10208651.4 8674340.5 9239870.5 6707933.5 11721520.7 12139981.7 8649230.3 10278611.9 11953960.9 9233157.6 8074123.7 10547549.1 7601372.4 11507620.5 8757958.3 9033665.9 10640485.2 9592966.3 10053782.9 8460813.1 10745146.3 12156539.1 12165713.5 10063982.9 8178649.1 6422841.2 6952183.1 8426307.1 8401708 9144222.6 8558894.3 7812136.9 8395616.4 11414163.5 10162087.9 9597661.5 10209805.3 5370861.9 5017905.4 5640188.2 6999646.7 6521839.2 5425275.2 9246945.3 10831501.6 8268872.9 11353183.6 8227213.2 11363837.5 11387012.6 7758125.7 8069094.3 9442910.9 8395265.4 9986273.8 9475600.1 10038465.3 6988897.4 7974716.9 8756357.9 8800548.9 11936230.8 8417727.1 7965066.1 8737412.2 10696188.8 15315312.3 10039075.1 8606534.1 8656785.1 8957241.8 6381046.8 9225985.4 10743435.3 10005208.6 10379967.9 7275326.1 0 7019581.9 8333696.6 8927534.9 10251836.5 9182062.9 6377531.9 7601092 11342739.8 6239603.4 10516623.7 8713133.6 5387932.2 9348239.7 3820378 9858910.7 8498056.5 11355795.9 7901174.6 9555537.7 6563736.8 7982019.6 11609327.9 8672871.6 10117150.9 8616097.3 10382114 9825351.3 7736063 8053687.6 7822101.9 6395006.3 10961402.8 7643469.9 10200787 10548120.6 9170532.9 6001746.3 8432808.9 11131606.4 11447138.6 11544246.9 7227055.7 11777249.7 9870420.5 7074763.5 9811734.4 10117892.9 10067768.7 10282425 6089027.7 10428478.9 8441151.1 10459558.5 9367490.9 8859136.2 9617173 8647962.6 8371489.7 7557705.4 10657273.7 7176594.5 6809774.8 6897806.2 6583726.8 10339096.6 9176254.5 7783406.8 10610878.3 11692142 10871286.7 11190002.4 8249761.5 10889005.3 8954350.9 8839300.9 11873644.1 10160970.6 9842618.8 10662636.1 10669606.5 10316591.3 9381964.2 8825770.1 11091350.3 4593046.3 8273439.9 10439620.2 8066569.7 11534822.8 10470130.9 5562168 8958187.5 10290103.1 8719222.8 9030613.3 9237891.7 0 7928806.6 9218067.6 7957557.8 10127645.3 10599481.6 10267622.2 6370720.4 7058385.2 6155208.3 7098494.1 5793499.7 10072135.5 966.3468_56 C09992;C16244;C17680 Wilfordine;Cobalt-precorrin 7;Magnoloside C M+2ACN+H;M+ACN+H;M+NH4 Multiple NA;NA;NA 966.3468 56 4;4;4 966.6292_25.1 0 0 0 0 1939331.8 361035.7 285084.7 1989510 408918.7 923205.1 233363 256267.9 282673.6 737055.9 680828.6 658826.1 224829.7 533181.2 0 839779.8 0 0 720639 342134.8 272295.9 0 0 0 0 0 704433.8 500996.6 316741.6 0 6096272.3 0 2442700.6 354599.8 1504582 355011.2 318369.1 533944.7 407702.9 387997.4 0 2301021.1 408099.7 303228.5 0 0 0 0 0 0 1419913.4 0 722689.6 570221.3 1375742.7 248153.7 1457025.6 294454 3373255.5 1314575.6 436394 0 218838 1193207.6 13996.3 252978.7 213487.5 697507.2 550078 125204 0 0 121340.4 515988.5 102295.5 421751.2 36432.7 512564.6 1010364.1 852763.8 1577125.1 519606 1297171 7666.2 166463.1 101728.1 617678.9 322137.7 356532.3 2362688.5 4768374.2 1945931.2 259108.3 0 0 0 0 5423341.8 0 325702.3 0 143868.2 1901157.2 420740.5 734520.7 416967.7 0 253768.1 0 312332.8 163653.3 398216.5 570276.7 710066.1 174390.6 432497 382801.1 0 51129.7 0 0 0 792817.5 310683.9 1544630.1 2037339.6 3651496.1 558752 0 556786.8 1038826.9 358010.7 454961.8 0 625390.6 0 836998.6 0 346542.5 221369 786449 317156.1 0 0 0 0 0 0 323851.9 1885631.8 1298136.5 253269 361346.4 168586.9 122159.7 562439.2 192481 524381.5 964090.3 471636.2 2506484.8 878366.8 298236 0 649531.8 234493.7 532921.2 2008653.5 0 0 0 300923.6 29046.4 0 0 1633682.7 348830.6 5439116.4 0 0 68010.8 0 0 555575.3 0 0 0 0 101115.7 1145645.7 154720.9 0 0 0 0 0 0 0 705431.7 1293756 582078.9 3276479 0 675480.4 521090.4 183211.4 513401.9 22738.3 1912221.1 240528.9 72739.7 0 0 0 86392.9 311124.6 0 0 0 0 0 1496925.4 0 0 0 216568.5 0 0 264903.6 0 0 0 13071.8 3774003.1 0 0 250046.5 205619.6 964287 0 0 0 0 966.6292_25.1 C02513;C08832 3-Dehydroecdysone;Podecdysone B 2M+ACN+H;2M+ACN+H Multiple NA;NA 966.6292 25.1 4;4 966.7814_65.5 0 3244470.4 4554532.1 4967481 4334832.8 4644613 5292690.9 4742684.7 5016062.2 4460567.3 4937553.5 5490060.7 5057879.2 5166968.5 3821566.1 4210817.1 4727186.8 5052332.4 5183486.3 4100695.4 4160511.7 4480757 3608107.3 10933861.3 5542017.6 3062892.2 4524005.2 5262550.4 5502878.1 4217667.1 4454084.9 4300736 0 3974238.6 4399089.8 5370272.1 4161014.6 5836299.9 5612292.3 5571166.5 3638557.1 4981640.7 4034782.8 4160867.5 4520560.4 4594214 4516848.4 3904603.7 4178971.9 4359250.8 3718985.1 5416462.2 3967953.5 4677866 7092420.2 6963318.9 5416819.2 4662845.5 4734062 2994435.8 4314866.5 4798726.6 4107142.6 4548745.4 3057798.8 5456557.3 2051274.2 3990373.3 6616955.6 5653114.7 5173381 4242238.1 3464526.4 4552539.5 5105651.6 4553453.9 6215514.6 5901926.8 4527159.3 4045562.3 4581179.6 5721830.5 4565462.6 5128781.8 4407700.6 4387661.4 5399281.2 5976756.5 3302790.6 4573391.3 4457115.5 4777323.3 4197107.7 5141942.6 5032200.3 3771788.6 3453924.5 5255732.1 3780231.9 3113229.5 3730997.6 3771555.2 5477186.2 5911066.5 2641528.5 4022762.4 5513285.6 4799847.5 5240076.2 5722848.4 6119411.7 4151505.9 5710213.6 4401009 4937028.9 4765187.3 5437112 3918408.8 5228804 4381812.8 3609043.5 5608594.7 4730679.5 3081837.2 7124037 4913353.4 2789328 5020888.7 5466742.3 5335647.5 3842226.2 4753803.9 4264368.4 3997450 4478498.6 4159405.6 4641202.4 0 6678645.5 5390368.1 3707513.3 6366247.4 3746301.1 4169287.8 3238087.3 3257313.1 4732972.6 5237594.8 2903061.5 2941048.5 4689573.7 3095466.4 3801161.8 6402826.4 4414394.9 6529514 5535157.3 3939195.2 3962093.6 4756710.9 4630742.3 4695230.2 3959812.1 5112611.4 4894316 5920867.7 6623884.4 4979735.8 2601880.9 4958691.1 4321228.9 5530980.2 4315724 5252826.3 4958792.7 5207139.1 4315339.7 5224266.5 4977259.6 5325764.4 6303867.2 5282920.4 6488547 4276687.7 3787832.5 5768071.5 3081153.3 6394513.7 5448976.9 5446843 4765000.2 3420506.7 3528889.5 5932387.3 3700098.9 2786775.3 4917935 4147371.7 3080353.4 2587137.1 3360974.1 3826018.6 4074548.3 5947847.9 5812401.2 4424765.4 4600862.1 4117490.7 4348464.3 5101128.3 5294118.8 5976912.4 4473912 5677903.2 5843640.2 3904330.8 5087845.7 5323231.5 5061572.6 3969130.9 3574873.9 4658151 3655188.6 4278388 5480529.7 4823648.4 5138201.4 4633637.7 4155910.6 4904163 4358778.9 4385321 6100715.2 4174032.2 0 4935057.6 3683769 5267761.2 5764001 4522389.3 4913390.3 3999636.9 5513619.9 4444898.8 3862337.1 3131113.3 9675389.7 966.7814_65.5 - - - - - 966.7814 65.5 4 967.3361_56.1 0 4196128 2738781.1 3153874.6 0 1814915.5 0 0 2898859.7 1807653.3 2303643.1 4370032.8 0 1824670.2 0 2329366.1 1957143.4 2054427 1719246 0 1988452.5 2048025.2 2557262.5 1883203.8 2417865.5 3939432.2 2716552.6 2847413.7 3362090.8 5808038.1 0 2316971.3 2667199.3 0 981803.3 0 2412396.1 1423612.5 2572352.3 1453528.5 2005468 2418064.7 2562976.8 0 0 0 1135051.4 0 3341700 3210125.9 3665008.2 3156016.4 3494688.1 2810319.8 0 3270840.4 1705614.7 0 1805087.8 0 2042276.1 0 1558635.3 0 1888035.8 2219567.7 2673108.7 2655871.8 1196696.5 1714422.5 2005401.8 5304169.2 3080837.3 1641701.5 4001379.6 3148109 0 0 0 0 0 0 0 0 1026123.8 0 3158651.9 0 1719655.9 1967911.7 3168720.7 1809045.7 1890355.9 2530314.2 0 0 1260508.7 2227451.5 2721250.1 3561553.2 3179963.8 2646895.7 2765486.3 2155985.5 2669991.3 1981218.4 1224691 0 1432988.1 0 0 0 0 1597531.2 0 0 0 0 0 4020735.2 3674438 0 0 2096037.9 0 0 0 0 0 0 2815501.6 1458836.7 0 2792583.4 0 0 2273222.8 0 0 4122579.9 1848590.1 0 0 0 1402781.2 5248443.2 2523483 2762260.5 3005870.3 3042551.2 4269820.7 2714912.1 1762242.3 0 2189430 0 2584432.5 0 2031938.8 2121488.8 0 0 0 2449845.9 0 4993653.1 2545635.7 1860555 0 4015794.4 0 1955682.6 1557284.3 2659382.9 2108372.5 0 0 0 0 1192038.9 4311811.4 0 2197041.6 1245930.1 2716342.8 3409420.1 0 0 0 0 0 0 0 0 0 0 2571781.1 2698529.2 2418551.4 3828700.4 2712101.8 1717918.7 0 0 0 0 1674547.6 0 0 0 1102135.9 0 4248848.2 0 0 0 0 3389132.5 1430757.9 2896944.7 0 0 2636716.5 2591455.1 3053431.7 0 0 0 3884452.1 2655281.8 0 1747122.1 0 3540520.5 0 0 0 0 0 1957569.3 0 1488910.7 0 1540417.2 2319345.5 1927786.4 0 967.3361_56.1 C13974 Vincristine sulfate M+2Na-H Unique NA 967.3361 56.1 4 967.6339_24 0 0 0 0 199679.6 2653708.9 1427325.1 0 0 0 0 0 0 0 0 984571.8 0 2238297.1 0 0 0 1610834.1 0 0 0 0 0 0 4025363.5 0 0 0 0 0 0 0 0 272176.4 601471.3 383584.3 428707.3 0 203068.3 891786 466107 528827.5 1485484.3 16550.6 0 0 0 0 0 0 202230.7 352404.1 198132.8 221228.7 707707.3 608889.8 669521.8 387345.3 975328.1 1027920.4 501632.5 0 520263.8 276306.9 804738.9 2327436.7 576972.4 1521272.7 0 329137.5 0 0 0 2609090.2 606402.9 731282.6 0 2296305.5 0 693303.6 0 117939.2 174282.7 912038.8 366490.3 0 0 1881857.5 383112.8 0 3661775.9 0 0 0 0 0 0 0 0 0 430978.8 0 4327073.6 318855.7 0 2115722.6 292272.4 0 0 291720.8 0 527349 0 0 0 0 0 0 0 0 203483.7 1793114.3 0 0 615107.3 0 2187524.8 0 0 0 736399.4 1291151.8 220690.1 0 217040.1 0 0 0 0 457480.7 0 0 0 0 0 0 0 0 1183156.9 0 0 530719.2 335859.9 490439.7 0 0 0 0 441445.5 598496.2 0 373750.2 1531288.1 0 0 0 0 878798.5 0 0 0 0 0 0 5061179.8 844935.5 1587996.3 0 0 0 0 565238.9 0 982415 0 0 0 394652.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 461791.7 2291424.5 736303 0 868873.2 2061881.1 0 0 0 0 0 243590 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1317580.8 0 1900468.9 0 0 0 0 967.6339_24 - - - - - 967.6339 24 4 968.3425_56 7188653 6489411.2 9405758.3 9005932.6 8145051.2 10175408.3 10367775 8706752.1 8397137.5 8819691.7 11114702.8 7251569.9 8706708.2 9861434.7 9762306.4 9103744.8 7191252.2 9211988.4 10340935.5 9621584.6 8230805.3 9938239.1 8222489.9 10765234 10324258.9 7030208.9 10178141.3 9404689.1 8549550.9 12043091.7 9437093.7 10306620.7 7326330.7 7580209.3 8120643.4 5958428.7 10364858.6 9609888.3 10408185.9 6970385.4 9695007.7 8627249.3 8190728.7 9255843.9 8256799.8 11314692.4 9038927.9 8240527.5 7468429.6 8628333.5 6410340.6 5102135.8 7686425.2 7522142.7 7833979.6 10225999.2 9731911.3 8319988.1 8967531.9 9553800.7 10027916.8 10353707.3 7751353.7 8440422.9 9897111.3 10687904.9 10507201 9394810.6 11230726 10240159.8 8688950 9774887.1 8837732 8972960.8 9466017.8 7241524.8 9621805.2 10669518.5 9325682.6 9783873 10173725.2 10556764.4 11366244.8 8913555.4 9542791.6 8968624.3 9383989.6 8707787.1 10041179.4 5048845.9 10058141.5 7934120.8 8643712.1 8865787.4 8788889.3 9156339 10243513.8 7974652.8 6138502.1 7131745.5 6023829 7705384.5 10022599.3 11100570.7 10036795.1 9134055.5 7414462.8 9332751.3 10739600.6 9310435.5 11062964.6 8783326.4 8715461.2 9272947.2 9314239.2 8897297.2 10413656.2 8947675.4 10080422.2 9739203.6 6096389.4 10867727.3 9707001.5 8695747.4 8765292.5 9055441.2 9682091.6 7878131.6 9182487.3 7557098.7 7350469.6 9316960.9 8023730.1 10213126.7 6270337.8 7886183.5 8077373.2 0 7573218 8167184.5 10677770 7830090 9376202.5 8688467.9 11615085.6 8069410.7 10290742.2 10948773.9 7791578.1 6012381.2 10116755.2 5959652.9 9187301.6 8556534 12522705.9 6732449.5 9720768.5 8120333.1 8469698.6 8955713.6 9143338.5 8475344.2 9779418.2 7259733.6 9274939.4 11134353.7 9700034.9 9183405.7 10987563.1 8698898.8 9789535.1 8377241.8 10374062.4 9723662.6 6094325.5 10072484.4 10373414.5 10428666.7 8913458.6 10603214.3 10816361.5 7948315.9 8199075.3 9342269.8 7432452.1 8708821.7 9623644.9 9377140.4 9126857.2 7902046.7 7976762.6 7778362.6 8026322.1 9169627 7163809.6 8137746.4 9984301.2 7442946 7368525.1 6823765.5 6972595 5275708.2 9657827.8 9668258.2 8669547 9925525.5 10086799.6 10649473.3 8263723.3 8236936.6 10376513.4 10780917.1 9660090.9 8810958.8 10535604.3 11078349.8 6255812.4 9726408.9 8903564.8 8356860.7 9175207.4 10518672.1 8624805 9885086.2 9836729.8 10088454.8 11018293 9754280.7 7274496.6 9520897 7869162.6 9898463 7643325.3 8805564.3 0 8832757.2 8422654.6 9921120.9 8789318.1 9873003.7 9382483.8 9622579.3 8567012.4 7000844.1 6764352.5 7521771.8 9698559.3 968.3425_56 - - - - - 968.3425 56 4 969.3335_56 9139725.4 2876415 2081137.7 3315314 1837177.2 0 0 0 2274708 1689732.4 0 1687847.9 5598496 0 1723207.9 0 0 0 2002643.4 1871713.7 0 0 0 0 1490445.4 2225905.5 2410764.9 3034109.2 0 1702281.2 0 2069794.6 0 5976095.2 1436629.9 4270063.9 0 2465375.4 0 0 0 1826119.6 0 0 0 0 0 1894179.5 2952958.9 2313093.2 3244711.5 1751761.7 1962489.6 2816394.2 0 1530765 0 6156370.6 2147109.7 0 0 0 0 0 1286944.7 1946159.1 1757481.7 0 0 0 0 1932466 0 0 2135258.8 1923149.9 0 0 0 1160036.1 0 0 6243789.8 0 0 0 5191907 0 0 2089687.1 0 0 2226494.2 5349020.9 0 0 0 1867090.5 2143279.4 2889186.3 2588068.3 1941750.3 2457418.2 0 0 0 0 0 1372254.4 0 0 0 0 2564802.2 1376365.5 0 3557404.5 0 806220.1 0 0 0 0 3130811 0 0 4221350.9 0 0 0 0 2977592.7 0 0 928359.3 1487507.8 0 0 0 0 0 0 0 0 7016004.9 0 2431567.3 1958710 3010498.1 2663576.6 2743401.5 2299329.1 1093399.5 0 0 3462630.8 2071962.3 0 1941089 2067220.3 2839243.7 3297027.1 0 0 1663913.9 0 6117431 0 0 0 0 0 0 2803891.3 1910931.6 0 0 0 0 0 0 0 0 0 0 0 8880410.7 1378133.6 0 3401574 0 0 0 0 0 0 2420414.6 3122417 1713470.1 3984985.1 2731084.9 1365548.9 0 0 0 0 0 0 0 0 0 0 3674693 0 1977094.7 0 0 0 0 0 0 1990855.2 2675228 3517144.2 0 0 0 0 5772305 0 0 1511951.1 0 1738925.8 0 0 0 1508476.5 0 0 0 1463481.8 0 1983260.4 2671519 2228003.7 0 969.3335_56 - - - - - 969.3335 56 4 969.799_65.5 9063028.5 5003972.9 3546187.4 11057109.6 3147051.4 7901430.9 3762091.6 10061221.4 8672080.3 6244950.8 6264355.1 5953237 3431298.8 3761493.7 4032889.3 3947772.3 5801588.2 7982700.6 4628517 5524178.8 7007284.8 3877348 3417988.6 7374185.8 7415577.9 8038174.4 11028666 6776942.3 3917252.9 5912844.4 3866654.2 7267400.9 4555717.5 4173490.9 8698892.3 6076492.4 6644595.1 4064130 5718539.5 6590618 4706616.5 6935857.3 4224670.1 3288510.4 7856408.8 3761499.3 3805491 3110841.2 5247988.9 8249748.9 4868187.9 1790777.2 4468364.9 12362795.1 6223243.8 7898103.1 7512205 5288408.8 4754442.5 3125525.4 3094831.9 6202470 5312024.7 5062554.4 8251818.8 4121136.2 4581509.1 5306994.4 8453915.9 3933750.1 7296213.7 5900020.7 3476823.4 6787742.7 8840968.9 7217752.6 5483931 9595098.6 11674524.8 5761279.4 6275981.2 6693173.1 6257606.3 7051343.4 4414997 4042739.7 3612309.4 4669600.1 6702898.5 6504847.3 4543791.4 4743884.3 4897565.9 3382337.6 5073502.2 4192581.9 5422458.2 5582812.3 6046456.2 4454030.4 2515242.8 7197944.9 9289421 9473030.7 9913731.9 7197035.9 5740396.8 11185342.5 4837705 7282084.2 5160739.1 3809065.9 6026582.6 6128259.4 5012280.9 8988976.3 4500624.7 5453908.6 5587803.5 6976515 3241527 7689274.7 4974174.4 6924447.4 8418421.3 4045452.2 3243575.7 5162881.5 4822372.3 4670909.2 3665130 6079902.5 3999553 4506286.8 3919551.5 5072754.9 3916365.6 1982927.5 4302393.4 3518357.5 3741099.7 6502674.4 5919858.2 4595497.9 4074224.9 7107877.3 7577258.2 6223642.8 10297883.8 5855000.3 9129830.2 4337193.3 9577095 5754071.3 3317663 10206130.3 6709810.1 4574456.5 4817226.3 3277485.3 3502782.5 3175182.7 6282249.3 5645414.1 7205233.5 4910776.9 3867058.6 5421682.9 5641103.2 3158704.2 5354137.4 8044116.5 6281259.9 5777371.1 11763435.9 5251633.8 9233930.6 7630112 6043700.8 5800665.1 6022211.9 6406459.5 7957316.5 3078868.3 2993710.8 9972810.4 6919055.7 3928801.7 3461449.4 4066205 5452170 5474397.6 4914154.9 3480452.8 3662369.1 6915944.9 7007384.2 8416045.1 5584241 2739109.6 3548267.6 4840555 9120652.6 5059055.5 5807874.9 4127064.6 4828728.2 7152836.9 7884453.4 9092383.3 4849406.4 5616773 5393298.6 7134715.5 4037640.6 3632765.5 4038337.7 5790013.5 7785674.7 4222794.5 5333569.7 6579616 9268677.7 2963162.4 11689650.9 9954441.1 7972989.8 6309974.4 4911598.5 5586724.6 8166340.1 6299238.5 7214462.9 4804865.9 2765962.3 4190334.9 5039142.3 7899906.3 10442385.3 5510263.5 3783646.7 6136954.6 5304140.8 3364335.3 4165017.5 5286556.3 3448897.2 969.799_65.5 C15294 N-Methylindolo32-b-5alpha-cholest-2-ene;1-Methyl-1H-5alpha-cholest-2-eno32-bindole 2M+Na Unique NA 969.799 65.5 4 970.3_61 13068032.6 24132039 26573732.3 22081740.5 26617766 27532418.2 25866242 19443914.7 29115748.3 31014509.2 26537100.1 28389517.5 25648906.4 19685285.4 29145344.7 30041267.6 25999890.1 32118128.5 27457791.1 24301708.8 22551381.5 29604581.2 26275437 29557991.6 30537543.1 25091450.8 25909193.4 23306169.8 24766138.2 19700136.1 25375497.7 18995022.8 26105460.7 25526491.3 24664913.5 28536264 32393173.9 32444360.8 30391977.9 31068125.6 29061177.1 22879080.3 28267613.7 23637649.9 22926294.9 18966464.3 29163790.1 23915138.6 18736699.7 21023699.6 17283639.3 16098304.9 29142307.6 20819948.4 29283160.6 28469917.4 25822434 25339230.6 27594779.9 26610398.4 33403166.2 24310076.2 25702778.9 18474742.2 21888102.4 32481798.6 26904698.4 26567394.8 31854535.8 26246497.5 24866281.8 31345104 29734304.8 33334323.7 19405404.8 19774224.9 28613684 26597712.9 26016740.2 29106500.6 21010802.3 28149075.3 28473096.4 25266622.8 24231862.2 20503622.8 28912763.8 29467134.6 25642476.4 19205946.7 24498201.1 27866640.9 20287557.6 27937474.5 28824166.9 27167696.4 23554567.2 17375942.6 17896779.1 21644131.1 10105137.8 24470506.8 17324075.6 18942429.5 29600491.7 26561329.7 30647985.5 27132804.1 23519401.7 29565712.8 28389640.3 28021228.1 26431479.8 30785768 27296564.5 29923040.5 31531596.8 25206278 31898452.7 27394279.6 24778120 28311597 25225202.1 18688844.7 23475378.1 28028856.4 0 25152072.3 26178683.3 26490798.1 26486365.4 23012008.3 29428941.8 31057602.6 25043645.7 27867207.6 23570642.9 0 28169149.7 20950905.7 22467229.6 30117782.5 23647391.6 19215930.6 23304506.6 21321075.9 26800017.9 28831536.4 21863592.7 16823994.3 25476199.8 18955251.4 19026098 27835991.6 19799168 25212222.1 24038790.2 25585397 21357985.3 19789087.9 32598411.7 17295899.2 28895303.3 24005553.5 31022393 31672164.7 27593117.1 24437338.2 28311054.1 17432364.6 29135811.3 30040667.5 27899698.4 24885181.9 23200845.3 0 30028600.5 28208079.4 26402798.3 28814573.4 31906367.1 24422891 28323100.2 27672215.1 15490624.7 27988001.6 27591955.2 24764482.5 25132481.9 22622430.1 28438593 25622085.6 21748720.7 23716324.3 26579110.8 26951077.4 30673866.9 34575088.1 24334189.1 22351370.3 18439435.7 20233527.4 20756015.3 21405436.3 23891112.3 20883878.7 29109438.4 23668309.5 27295825.5 32269154.8 28956270.5 27034006.5 24975043.1 20700253.4 29964758 27447565.1 27554508.8 22234300.5 22395489 29556332.9 30872392.8 18024954.1 20636595.6 21399089.9 28483888.9 32185179.1 31414389.2 29063145.4 29135763 26453893.6 29030184.8 17815948.3 25452369.4 28631673.7 0 28088499 26978821.4 31228259.6 20612006.3 28077903.6 27043167.2 26937288.5 26225226.8 20375068.4 25889284.3 16178762.4 27897751.1 970.3_61 C16422 Hesperetin 7-O-glucoside 2M+ACN+H Unique NA 970.3 61 4 970.3402_56.1 5815592.7 0 0 0 16294571.2 0 0 13380069.5 0 0 0 18836268.2 0 0 0 0 14478044.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7223201.1 0 0 0 25711876.5 29635691.2 0 0 0 0 0 0 0 13009126.2 6991378.8 0 0 14148826.7 0 0 0 27002352 0 0 0 0 0 16454456.5 18026623.4 21545055 0 0 0 0 0 0 0 0 15046632.6 6297073.8 0 0 0 0 15572448.1 0 0 0 0 0 0 0 0 19024007.8 6012366.3 0 9868159.6 0 9293779.2 0 0 3473017.3 0 0 0 0 0 0 0 0 0 0 13184174.1 0 0 0 0 4249738.2 17009293.9 0 0 0 0 0 0 0 0 0 0 13187799.9 23074439 0 17064181.6 0 0 0 0 0 24143667.5 0 0 0 26747072 0 0 15178281.4 0 0 0 0 0 0 0 0 20320964.1 0 0 0 0 0 0 13630721.4 0 0 9214860 0 16767013.5 0 4632463.1 0 11733867.9 0 0 0 0 0 0 0 14355581.4 0 0 0 19917142.9 26662198.8 0 0 0 0 0 0 0 0 0 3305654.1 0 0 0 0 0 0 25838567.2 11399024.2 0 12481927.6 0 0 0 0 0 0 0 0 10905095.8 0 4464308.1 0 15044303.5 4937284.9 0 15535403.1 0 16544632.6 0 0 16321786.1 16457271.9 21873359.2 0 22804986.8 0 0 22378641.4 0 0 0 27060811.9 0 24111772.6 0 0 2330250 0 0 0 20617281.1 0 0 0 0 0 0 12493908.4 0 0 0 11153842.2 970.3402_56.1 C00154;C07296 Palmitoyl-CoA;Hexadecanoyl-CoA;4812-Trimethyltridecanoyl-CoA M+H-2H2O;M+H-2H2O Multiple InChIKey=MNBKLUUYKPBKDU-TZIIWEFPSA-N;InChIKey=ZYUOZFCHODHLHG-HCCYMECPNA-N 970.3402 56.1 4;4 970.7983_65.6 2951552.5 4238620.7 5567208.9 3554163.9 3487603.7 4991330.2 5817274.8 7004245.4 6135216.2 5742595.2 6552266.1 8118835.6 5763802.3 5978318.6 5915605 5350833 2591497.9 3415044.2 5205521.4 4893379.7 4400237.7 4060376 3176904.7 4141948.4 7365497.5 6039992 6105267.7 5847201.5 5461323.2 5697128.1 5862871.3 3629282.8 0 7085230.9 8993404.9 5907844.1 5547754.4 5640706.8 5041497.7 5339285.7 5553845.8 6999224.1 3568713.4 4829450.8 5479978.5 5037805.1 3009033.5 3004637.4 4524644.6 4832099 3312043.4 2431330 3899632.4 5796910.6 8584277.9 4590843.6 5790388.4 5500031.4 7590195.4 3777914.7 5115876.1 4378700.4 4022144.9 6937938.7 4886095.7 6705797.5 4698458.3 4124757.9 6103914.4 6497789.4 6131467.3 6681245.9 5073957.6 5234844.9 5062145.9 5325717.4 6875251.7 4999918.5 4234404.6 5620073.4 5353513.3 4129307.8 6061205.3 5322734.6 2911597.2 4022220.3 4885020.4 4303686.1 6236573 4184507 3268320.4 3585215 4857445.4 5612608.7 6700309.9 4444590.1 4423068.8 6530234.3 4739392.6 3131606.3 3219756.1 4765353.1 5840078.8 6807496 6107902.7 5118057.2 5401271.9 5444038.7 4041497.5 5626231.2 4200948.8 4718807.8 5367119.1 4031307.9 4785670.9 3727943.8 5609817 4035522.1 4202794.3 4576291.3 3524399.5 13463252.1 4910718.9 4318448.9 6377183.4 4308295.5 5424484.7 4301274.4 4948632.4 4564796.8 5642135.5 5946165.8 3776178.4 5460675 5583632 4964175.9 4864654.4 0 5413440.2 4314684.5 5032030.8 5586089.5 4170491 4973541.4 4563414.3 4778806.3 5124138.2 4968242.9 4205610.6 3658402.2 4335044.4 4269023.1 4432123.3 9294878.1 3769932.4 6103331.3 5137407.1 4479028.1 3809920.3 4147507.7 4742902.1 4900615.4 5013631.8 4765512 5460294.7 6705806.1 5310580.9 4904675.3 4517729.4 4766305.4 4102752 4354716.2 4264391.8 3653279.5 4692933.5 11736506.6 9581375.6 5013857.7 5205997.3 5493792.9 5611858.3 5751310.9 5749937.6 5214537.3 5608658.7 5135034.2 5214991.1 5990350.7 6066812.7 5606348.4 5120867.3 4717468.1 4700036.3 5473867.5 5188888.3 5099933.6 4661850.3 6175191.6 3623004 3368057.4 5026164.7 4784357.3 4885170.9 5241076.6 6170774.6 7477769.4 5667537.2 5323453.8 5412122.4 5140471.8 6803936.3 4803177.8 5760936.3 6440264.5 4348577.2 4157773.2 4622137.9 4619452.7 6217720.8 5345001.5 5011034.8 4722290.1 4223501.2 3925101.7 5060590.3 4658068.8 12682732.3 5231920.9 5509523.1 4224086 5629419.6 5384376.2 4655411.5 4547033.1 3695652.7 5589250.6 3987429.7 3768640.8 3939875.6 6727741.1 4319189.2 5314984.7 5984458.5 4383339.2 5464351.6 3756053.5 4514583.2 970.7983_65.6 - - - - - 970.7983 65.6 4 971.3001_65.4 0 0 0 7706025.9 0 0 0 0 0 1912820.9 0 0 0 0 0 0 0 1924046.6 0 0 0 0 0 8274475.1 7035200 0 0 0 0 5131057.8 2300289 0 2445791.5 0 0 0 0 0 0 0 0 0 6188473.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2560193.9 0 2376600.7 3587893.8 8483570.4 0 0 0 0 0 6351225.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1234456.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7218405.6 0 0 0 0 0 0 0 0 0 0 0 0 0 3349030.7 0 0 0 0 0 2766254.6 9664373.4 0 5031430.9 0 0 0 0 0 0 2101977.8 0 0 0 0 4375474.2 0 0 0 0 0 0 8587935.9 0 0 0 0 0 0 1576574.3 0 3906926.1 0 5903667.9 0 0 0 0 0 0 0 0 7142087.2 0 0 0 0 0 0 0 0 0 0 5875372.7 0 0 0 0 0 4676910.9 3374766 0 0 0 0 0 0 0 0 0 0 0 0 0 11917750.8 3268957.9 5546269.5 0 0 0 4270769.6 0 0 0 0 0 6086731.9 0 0 0 0 0 0 0 0 0 0 1799736.4 0 0 5510338 0 0 6326345.1 0 0 0 0 0 0 2161376.9 0 0 0 6646962.1 0 0 971.3001_65.4 C11502 Mycothione M+H Unique NA 971.3001 65.4 3 971.3306_55.6 0 2871689.3 2265392.6 2755271.5 0 4387051.1 0 8178070.2 0 5118476.5 0 0 0 0 0 0 0 0 0 0 11017457.2 0 0 0 0 2633469.9 3008579.9 0 10791467.5 0 0 0 0 0 4902566.7 0 10616433.8 8421402.7 0 0 0 0 0 3363601.9 0 0 0 0 4671926.5 2756389 2446254.8 2441022.3 2397197 2451352.9 7006299.8 0 0 0 0 0 8332137.7 0 0 0 4438471.8 0 0 0 0 0 0 0 0 9682337.3 0 5461174.7 0 0 0 0 0 7868949 0 0 0 0 0 8437216.7 0 1766423.4 0 0 0 0 0 0 0 3181587.3 1534411.9 2301861.6 2368601 2833727.9 2503245.7 0 0 0 0 0 0 0 0 0 8847702.1 0 0 0 0 6360497.2 0 0 0 0 0 2568198.1 0 0 7656039.5 0 8985557.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10798019 7477048.9 0 5359378.8 1421674.6 2163291.3 3465503.7 0 2882877.3 1913932.2 0 0 9502463.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2673128 2682025.8 0 0 0 0 0 0 0 0 0 0 0 0 9050510.7 0 7179304.1 0 0 9937229.2 0 0 0 2747715.9 2664226.1 2601126.4 2826435.1 2675664.4 1831697.3 0 0 0 0 0 0 0 0 0 9625733.5 0 0 0 0 0 0 10188915.7 0 0 0 2866906.9 1925974.3 0 0 6869255.1 0 0 6416360.7 0 4302859.1 0 0 0 0 9527669.2 8903557 0 0 0 0 0 2546504.8 2873196.7 1903025.4 0 971.3306_55.6 - - - - - 971.3306 55.6 4 972.2931_56.5 0 10850837.1 7454911.3 9609846.4 6340601.7 8502626.4 7031351.3 4366957.6 7131053.1 8336986 7467708.7 6396420.9 6325254.5 6968723.6 3181852.9 6951304.5 7596197.7 7752578.4 6918962.4 7354529.8 8086438.9 8240463 7462975.9 0 7575917.4 9313187.9 9131333.1 9806501 8050347.1 8733513.1 7461043.5 8517564.4 7735022.1 6808674.9 7938838.8 6485512.9 5536880.6 7078926.9 7032683 6388518.4 0 7367188.1 7067417.9 6578901.9 0 3631782.3 5730236.7 4811408.4 8499978.5 8677187.8 10829132.7 12348808.5 11451787.3 10031084.1 6833568.1 7642719.3 6519715.1 7031023 7407458.8 6757872.7 7381214.5 4579396.5 8131082.2 6059187.3 5624489.3 7404416.7 8449196.5 6672402.8 7657810.3 7557117.9 6537481.3 7797976.4 6424323.2 6729442.4 10559515.2 11050528 7300956.5 0 7013639.3 7316845.4 6879133.5 6208804.9 8132429.9 6400356.2 6149659 6301279.3 6591426.6 0 7432918.2 7324558.8 7928307.7 0 8359943.9 8242219.7 6850078.2 6598409 4006120.3 7585559.1 6882487.3 8481069.1 8778072.5 6984309.7 9757746.1 7212094.8 7498868.8 7042101.2 7117762.1 6633952.8 8231108 7272708.2 6816689.3 0 7075998.2 6637460.6 7792388.6 4947961.5 7455707.9 6534748.5 6745517.2 6484391.1 6649292 7273111.3 7290700.7 6390320.7 7445216.9 6879968.6 12251930.2 6880418.2 5667159.1 7011290.3 5565881.6 6967066.2 7269130.4 7099447.2 7582758.2 0 6574711 0 6973062.3 6584275 6188044.9 0 7062955.8 6623427.3 6717085.3 8187393.2 11135877.4 11550887.7 12835501.1 10135100.9 11657826.9 6001044.2 8066498 7038307.7 8281839.5 7338696.5 6925664.9 0 6111124 7610390.5 7845511.4 7597284.8 7401837.2 7061997.3 8075969.6 7559603.5 7461507.2 7044276.7 6139153.5 7364552.6 0 6636559.1 10205817.2 7027386.6 8517919 0 5743814.4 6880462.4 7395019 6327372.9 6809690.9 0 7213402.5 2216582.3 6889319.3 6716117.3 4351103.9 7546600.6 6383611.4 7228233.1 5301547.9 6360135.1 6386476.9 5843304.9 8537083 6956232.8 9855359.3 11257466.4 8099181 12036854.5 9586696.7 8661466.4 7268008.5 8915082.6 7132356.6 6401108.9 8090655.4 0 7351835.9 0 3435897.4 8460707.8 10129875.7 7028934.9 6758816 5295616.6 6616992.6 7027428.3 7728605.1 5183581.1 6786078.5 7734241.7 9160892.8 5805774.9 8343922.2 6503406 8282615.6 6414737.6 7217591.9 6470265.6 0 8022773.6 6325552.4 6252543.7 0 4383759.1 6545274.8 6438553.6 6919650.3 7267018.1 6387812.4 7524557.2 6089959.4 9201268 7072712.6 9425655.2 0 972.2931_56.5 C20460 Cyanidin 3-O-6-O-(6-O-4-hydroxycinnamoyl-beta-D-glucosyl)-2-O-beta-D-xylosyl-beta-D-galactoside M+2ACN+H Unique NA 972.2931 56.5 4 972.3365_56.3 4513421.4 0 0 0 0 0 0 6783528.2 0 0 0 0 0 6876527.3 1502857.9 0 9423223.3 0 0 0 0 0 0 7874886 0 0 0 9813693.8 0 9284711.3 0 0 8933140.4 0 0 0 5461573 0 0 0 6542461.2 0 0 0 6406925.3 6588034.9 0 3507695.6 0 0 0 0 0 0 0 0 0 0 0 7378882 0 5885519.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8381822.2 0 0 0 10548273.2 0 0 0 0 0 0 0 0 0 6688842 0 9511055 0 7525332.1 1683192 0 0 0 0 0 0 0 0 5175691.6 9942832.2 0 0 0 8295597.6 6628085.6 7764057.1 0 0 3860903.7 8595856.2 0 8432842.5 8573172.8 0 0 0 0 0 5529834.9 0 0 0 0 0 0 0 0 0 8059527.3 0 0 0 0 0 6862349.4 0 0 0 6043455.4 0 0 0 0 0 0 0 0 0 0 0 6164802.7 0 0 0 0 0 8291383.8 0 0 0 0 4343169.1 0 6438818.6 8651761.9 7524161.8 6134111.3 0 5669035.2 0 0 7506562.1 0 0 7002200.1 0 4700312.7 0 0 407965.6 0 0 0 0 0 0 0 8010937.1 0 7082006.2 0 0 0 0 0 9360653.6 0 0 7528210.8 0 6971326.6 0 6827106.5 2179367.7 6937817.2 0 0 0 6025560.7 7956619.5 7628292.3 0 0 0 0 0 804108.2 0 0 0 0 0 0 7249714.5 0 0 0 0 4519913.5 6564994.3 0 0 8367233.3 0 0 0 0 0 0 6710992.5 972.3365_56.3 C11543 Cobalt-dihydro-precorrin 6;Cobalt-precorrin 6B M+NH4 Unique NA 972.3365 56.3 4 972.481_24.3 0 0 0 0 2662392.6 1530970.8 1066439 1656973.6 1607848.8 436511.3 1061486.4 858719.5 2218605.6 2631090.8 1419784 1299933.5 2920224 2324075.7 450901.6 3317414.6 1869000.4 2175939.9 2103990.9 476295.1 3326871.9 0 0 1126561.7 1698613.1 1060085.1 2379800.6 2465613.7 691587.8 834963.7 1371431.3 777207.4 1828591.6 884035.4 586949.5 1168644.3 1561153.9 0 1075630 1673650.1 0 0 405337.8 519953.3 0 0 0 0 0 0 1647880.5 967615.8 1683845 1181375.5 1529587.7 685051 984031.4 1227758.8 1084986 1784183.6 2456843.8 1640060.7 962024.6 1636629.4 1012213.8 3905343.6 2225068.9 1453404.1 409500.8 1980259.5 0 0 1660632.2 0 3039922 2318540.7 1227926.7 1428746.6 3058664.4 877651.1 756941.8 824758.6 487857.4 2338770.1 1813602.5 1263084.1 1065382.8 1021712.4 981518.9 2749135.3 568066.9 2004735.5 480158.9 0 0 0 3623840.1 0 0 1170636.6 580560.6 2036115.7 1818288.9 1540028.1 582600.6 1918263.7 1300158.2 2072116.5 1479285.4 2174660 933397.9 1317435.2 2567429.5 863364.8 1200290.9 1128404.5 1500651 662129.7 615842.3 0 2329476.8 339304.1 1594074.3 2841332 821234.4 553607.7 2319974.4 3228533.9 467386.8 924739.5 2627933.3 1687443.4 1943134.5 0 1029421.6 522950.3 893594.3 833606.8 1060957.4 1161104.3 0 1741276.8 0 0 0 597111.1 0 0 1132537.7 1880594.5 0 2426159.4 0 3099323 404669.2 1234167.8 1101981.7 1295424.4 1596181.3 1761361 2589678.7 2945667.4 672202.3 2511743.3 192605.6 1738553.3 2427259.6 885405.1 1638657.4 0 0 883962.9 1184707.8 1482052.6 505493 2764716.8 389198.3 1128337.4 2378498.8 934573.9 725035.2 955927.9 1436581.1 1068500.3 2022380.4 1550500.1 615290.7 2049966.7 254467.8 1142383.6 1473475 1523860.7 0 0 571483.2 0 0 0 573628.2 829744.4 2806372.7 763434.9 1015968.7 2126403.1 893451.6 480647.3 2954318.5 288584.3 808132 3380399.7 1268020.8 1375119.3 227570.3 2060211.2 1825474.7 1424443.2 821737.8 1259837.1 0 0 0 2276742.4 1094648.9 586260.1 1331767.1 1245987.8 3071446.6 700381 1575946.1 2452873.9 0 1746611 1096523.7 2140926 2204187.6 1053911.1 1394160.9 1048734.9 1149971.4 0 0 0 0 972.481_24.3 C05774;C10582 Cobinamide;Cob(I)inamide;Codonocarpine M+H-H2O;2M+ACN+H Multiple InChIKey=FEESAGIUMZGLMF-JFYQDRLCSA-M;NA 972.481 24.3 4;4 972.9796_24.3 0 0 0 0 823428.5 317878.1 348912.8 533340.7 4456976.2 210243.3 186159.2 370871.6 0 1277206.6 716788.7 689610.4 878362.7 752388.5 0 998691.5 3898739 633502.8 988482.3 1540308.6 926622.1 0 0 659494.2 0 433318.6 841590.3 807737.3 320712.5 459888 1067102 327702.7 502909.9 0 363008.7 1129735.2 493797.9 231487.5 214993 603936.1 1283733.5 0 867240.2 291090.7 0 0 0 3464271.7 0 0 0 0 2296738.3 455489.9 453585.2 291453.9 654819.3 0 0 610856.2 1196894.8 999469.9 209421.2 848865.7 455290.2 872259.8 314791.8 3492915.3 103023.4 1221795 0 0 798672.7 0 1180612.3 404510.1 502102.2 463596.9 1930248 1339423.1 60590.4 0 486782.2 730833.8 517293.8 285384.3 588291.9 513480.3 284359 1172621.4 215479.4 0 239315.7 0 0 0 0 0 0 2308817.7 4494339.5 296197.3 458735 2372992.6 254788.8 0 509342.1 1097593.6 576291.8 938414.5 320888.7 1838285.3 169703.5 345237.8 671294.3 395296.8 484498.1 0 978950.5 0 275601.2 1739956.3 0 1014133.5 279367.9 0 512417.6 0 302630.4 2055885.1 0 512847.5 815815 0 513474.4 724915.4 489426.1 549046.2 439662.5 378938.7 227606.4 806112.5 0 0 0 0 0 0 482727.5 0 0 875585.2 0 872349.9 15760.8 360722.2 0 644299.1 741278.2 967256.5 474433.6 925400.5 179750.2 115642 1007889.5 880414.5 740227.9 243154.5 429984.8 0 0 83010.3 345723.2 1130512.8 0 1438599.1 0 358524 889238.4 533597.8 4055669.6 0 1204444.7 775824.7 0 0 2112671.8 1336129.9 141022.2 955049.7 498065.3 241847 0 0 0 0 0 0 2398596.4 396530.4 1964894.9 419579.7 634815.1 848846.4 561306.4 467268.2 933640.6 309700.2 509043.3 826785.9 477201.4 565191.1 856876.1 568597.9 722542.5 657890.5 411090.9 489713.2 0 0 350467 666178 305512.1 415992.6 547471 506422.7 0 423232.3 0 1290379.7 0 5436657.6 796961.5 743018.9 714589.5 471220.8 569373.3 637461.8 684058.4 0 0 0 0 972.9796_24.3 - - - - - 972.9796 24.3 4 973.4847_24.3 0 0 0 0 919306.8 615437.2 0 194757.2 899159 0 0 977096.8 193791.5 1592833.4 905685.7 1160451 790071 505733.5 0 1520271 3566083 566527.9 974646.2 2379325.4 1009354.4 0 0 830343.1 168471.5 878785.9 1072867.5 1224909.4 0 80710 1171993.1 488840 672536.6 694286.9 4477264.7 725568.2 0 82150.5 1061997.6 1982014.4 0 0 0 623170.2 0 0 0 0 0 0 753416.2 825659.5 593682 5728232.6 837590.3 422875.8 1329315.8 313775.2 889156.2 646985.5 728267.8 922238.7 366258.7 399783 559007.9 1259648.7 211060.3 1143053.5 480321.9 756300.8 0 0 1723768.1 113284.1 1265616.1 822835.7 609157.1 965620.7 1247163.4 345092.2 281071.8 620306.3 309334.2 1157910.1 736838.3 149694.4 4107995.7 113108.5 257628.3 719235 74819.6 384443.1 2356619.9 0 0 0 0 0 0 956178.6 0 309865.2 150387.1 649737.5 348185 1065395.3 843228.3 1923905.2 593642.8 1383539.5 0 407864 1784943.2 463059.5 773300 1163238.3 83481.5 0 2908057.1 0 0 0 0 1624819 135445.5 1945511.1 343320.2 0 62800.4 1485141.5 4074320.3 2340104.1 1582980.6 0 301714.4 1044647.6 117471.5 450425.3 544799.3 199081 0 1102712.1 0 0 0 7051841.7 0 0 758057 1002678.8 1092160 1140515.7 798248 1586134.4 348773.3 633601.3 1009820.4 571413.3 646604.3 1118013.2 783191.5 435612.7 883725 530590.8 386628.3 557351.7 600252.8 3615309.4 394118.1 0 0 341369.1 436371 417321.6 850532 1024101.2 617707.5 1099693.4 748586.6 1023405 394352.7 433643.7 1142368.9 638149.6 994220.1 695330.1 365766.4 1477578.8 343150.9 963125.1 540896.3 0 0 0 0 0 0 0 0 1502609.7 791094.6 32923.8 2407289 245733.5 1095039 98361.7 2056250.4 0 0 883725.6 0 333343 0 811137.1 261349.3 688582.5 201094.5 415995.1 0 0 286470.5 768287.7 0 0 479056.8 1774377.9 1513768.7 0 208766 590989.6 0 288829.6 699350.6 864032.3 1110741.6 2025461.1 825396 648674.6 404386.6 0 0 0 4854558.9 973.4847_24.3 C07548;C11851 Atracurium;Zn-Bacteriochlorophyll a;Zinc bacteriochlorophyll a M+2Na-H;M+Na Multiple InChIKey=YXSLJKQTIDHPOT-UHFFFAOYSA-N;NA 973.4847 24.3 4;4 973.8544_65.4 5405799.5 0 0 2330530.8 2705458.6 2768431.7 3176806.1 4060516.7 0 1833832.8 4297356 3871834.6 2922444.1 4298683.3 3660806.2 2402353.8 1827524.9 0 1838423.5 0 22396175.6 3633339.7 2008984 3011893 832515.9 5863660.1 0 5390218.2 4619486.7 1681295.9 2921315.1 2895282.6 0 2276423.6 0 3913839.7 5400018.4 1251586.2 4328007.2 4064674.8 5118312.4 2112655 0 3784619.1 4161828.9 3114591.7 0 0 3104733.9 4052384.9 0 0 3829755.3 5231542.9 2417277 1151592.8 2750446.1 2006787.4 4075980.5 4349395.1 5096844.9 2870716.7 3292717 5343148 3956780.2 2907442.4 1001160.2 3823149.8 1962305.4 2256783.6 2480699 21234892.6 1952815.9 2511456.8 0 0 3400134.2 1356564.7 0 5592860.8 9400140 3654148.6 0 3741014.8 2995704.2 2878758.4 1846949 3277019.8 4561025.5 4058807 2917163 4423456.6 858968.4 2532874.8 2334828.7 3258254.7 0 851421.1 8049471 0 0 3282170.1 4480569.6 5705604.2 1406512 4689616.8 4051124.4 0 2445685.9 1217212.4 4046413.6 5574125.7 3038961.4 2169747.3 2110176.9 3275099.5 3405082 5961834.3 4587640.8 928501.7 1879927.7 2671254.2 2332400.5 1811681.7 0 0 0 3472447 4397342 4773062.8 4116846.6 328966.5 779747.6 19134116.2 2539991.4 4777886.8 4962833.6 0 3007026.2 3424726.1 4190657.8 0 3438480.3 3648113.6 2642806 3243701.7 4637159.7 0 0 0 3099074.3 0 3133522.9 3676493.1 2712310.8 3152120.8 2753177 3028544.6 0 1891242 16101105 3918343 2578280.2 0 5291931.7 4837018.3 18396760.5 2178781.6 7587150.7 3419238.8 2840932.4 3123857 2721858.3 2482641.5 3038753.4 2629423.7 0 2676610.8 0 3935060.4 0 2439256.7 2979622.6 9389955.3 2859043.6 2019890.4 3471157.5 2992335.8 3168576.9 2051812.3 0 2793732.6 0 10379984.9 1854161.2 3457373.7 0 2300434.1 5239921.6 0 2281670.9 2378896.9 2346970.2 4607732.6 2799422.3 3199323.2 4244017.4 3410290.8 4081816.8 0 0 4271917.8 5345142.6 2649255.4 0 2733203.3 2738419.8 2602869 0 20558178 0 1609845.7 3705664.8 0 2657007.1 1498857.3 2658335.7 8457548.2 4422329.1 0 1547737.1 0 6619122.1 2154830.1 0 7958710.4 2461745.8 3572717.8 1375007.2 0 2186403.5 2797088.6 2084414.9 0 0 0 0 973.8544_65.4 - - - - - 973.8544 65.4 4 974.2882_56.8 3025373 9799963.9 7717589 9491214.1 3803077 4462874.4 4401593.3 3221875.1 3262031.2 3450591.1 4383317.4 3427534.9 3226666.5 3533279.6 2892796.4 3573962.5 3852124.2 4366374.6 4432556.8 4132029.4 3991796.9 3975797.1 4415882.6 3714749.8 5153869.1 8012130 7915339.1 6997468.8 4438815 5551390 3074233.1 4513086.8 4015936.3 3665607.7 4537588.4 3414537.5 4060987.4 5008261.2 3670625.6 3811557.2 2492754.4 4782011 3956123.7 3415681 2675878.6 3202087 3061308.8 3641844.9 7564898.3 7983784.6 6765135.3 8698910.6 9704865.9 10132883.6 4212912.8 4637758.7 3548140.5 4205919.4 3628197.7 3881490.2 4645525.8 3710915.3 4702349 3347191.1 3893370.3 3925229.8 4142394.4 4028524.3 3882741 3849195.8 3598215.2 4593163.4 3160762.6 3313491.1 9387801 7182149.3 3145539.7 3703580.1 3276467.8 4032823.2 4083188.9 3313608.3 4535046.9 3118625 3545672.4 3170143.8 3823705.5 3416524.3 3798120 5022071.7 3373313 3594943.4 6370174.9 4314703.1 3949662.5 3446163 4074275.5 6272109 5519979.9 7899765.3 8345900.6 6566257.7 7418041 4112802.2 3833054.6 3443972.4 3967341.7 3445292.5 4579362.6 3840123.1 3253338.9 3712019.3 3929504.5 3587370.4 4632975 3104322.2 3676384.6 3296080.7 3644847 3243113.7 3911587.6 4163782.7 3896887.5 8670647.7 4194274.1 3964625.4 9068042.8 3843617.9 3043172.9 3797677.7 3864558.8 4434259.1 4524103.5 4042170.1 4333101.4 4437122.4 3690757.2 0 3678947 3374376.4 3171558.6 3230516.1 3519025.1 3769465.7 4154096.7 3756549.7 8600264.6 7293981.6 10980058.9 9671965.8 9232998.4 4777880.8 5371297.6 3730215.2 6082048.5 4051672.5 4171711.5 3444753 4562731.3 4251469.8 3934181.4 3818950.1 4658513 3632400 5025419 3536509.6 4141683.1 4019225.4 3936443 3341628.1 3270771.6 3754421.1 3782378.7 7895088.9 5912221.3 3608205.9 3832053.2 3450794.1 3706060.5 4288324.6 3597303.2 3428629.4 3650639.8 2929114.1 4195915 2977269.4 3267299 4378554.4 3138997.3 4039487.7 3553728.3 3335600.3 3234440.5 3730436.9 4405138.7 4131596.7 8912791.2 10767351.9 7489890.1 9940657.8 6779275 7352093.7 3500987.3 4958799.3 3705926.5 3091405.3 4612198.1 3534172.8 4261884.8 3434704.8 3635122.4 4126439.9 7216769.3 3610161.5 4039962.6 4063056.9 3534731.3 2700898.3 3941494.8 3422579.4 4056817.9 3797093.7 8203017.8 6832532.4 3440878 3142340.5 3902558.6 3640581.1 2731720.4 3372077.5 2812521.2 6351882.3 3229196.3 3533796.2 0 3619603.6 3403471.3 3524087.6 3912011.5 4462937.9 3681877.9 4497862.4 3159052.9 7112062.4 8038057.3 8048047.1 3491844.8 974.2882_56.8 C05261;C08600;C11315 3-Oxotetradecanoyl-CoA;Silandrin;S-(4-Azidophenacyl)glutathione;S-(p-Azidophenacyl)glutathione M+H-H2O;2M+ACN+H;2M+ACN+H Multiple InChIKey=IQNFBGHLIVBNOU-QSGBVPJFSA-N;InChIKey=CRPGUMMYQABYES-UHFFFAOYNA-N;NA 974.2882 56.8 4;4;4 974.3781_55.9 1565978.6 2297358.8 2549835.4 0 2235553.9 139920.3 3984527.2 3060780.1 4420101.6 3934042.1 2043961.3 2292594.2 2325808 3986040.5 2738090.8 3471599.3 4327369.1 4061366.1 3651281.7 3669369.3 2821316.9 3857040.4 8834867.6 3991057.3 2932175.2 2517736.3 2272810.7 2779936.1 3918689.6 4262608.4 3370105.4 2634386 2585442.8 2690283.1 4089194.5 2860312.3 3971203.5 3551397.6 2877767.7 3906537.7 2746993.6 4838500.7 3937336.7 3869390.4 3826263.2 3964566.8 1722124.6 3466914.4 2445656.9 2842114.3 2033745.2 2478361.9 5782061.9 2494228.9 2806888.3 3909563.7 2160862.4 2714676.5 2562592.8 3671670.2 3740245.3 3377419.4 3632596.8 3107424.9 3756038 3946704.9 3136542.1 3253262.2 3508975.7 3799277.7 2465783.5 2656368.5 3290786 2790455.9 2288246.1 2673548.1 3157500.6 3395764.8 3526834.4 2640349 3076372.7 3197360.6 4131976.2 3404082.8 7935170.7 2660625.3 2620423.2 3419458.9 3062893.6 2908890.5 8797061 2057168.5 2624005.5 3793440.5 2659076.6 3038798.5 1986157.5 2920212.9 2435712.4 1841725.8 4372730 1971226.7 1743915 3547243.3 3773797.4 1968421.1 2383667.7 3342851.1 3690286.6 3769778.1 3842725.4 3232485.1 2775857.4 3909738.8 3151833.2 3721459.1 3774549.6 3500483.4 2901143.3 3474712.1 2854619.9 3178156.4 3462352.6 1941172.4 3725368.7 3178026.4 3439283.4 1681212.1 2776120 6349323.9 2792172.3 2468810.7 1997233.4 2717649.6 3364260.2 2889652 5660551.7 0 3805378.4 2669626.5 3107623.3 3510229.4 3729926.4 3570419.7 2538857.1 9047422.9 2945584.3 2275405.5 2016435.5 0 1267572 1754179.1 3090722.8 8368591.8 3665067.9 4313766.2 3237798.6 7983546.4 2794374.2 2964450.6 3561413.6 3589699.4 2221512.6 3480070.8 3428812.3 3516785.6 2780155.9 3253497.8 2786657.2 3577528.3 2768287.3 3009640.4 3068421 2485352.2 2321994.3 2965999.4 3111948.5 3293211.5 4226726.9 3812729.7 3333527.1 3007122.6 3771675.2 2864298.2 2935734.1 676613.1 3676433.4 2751470.6 2658025.6 3858501.8 3129072.1 3718192 3712810.5 3385620 3605607.3 2466486.3 2951159.6 0 1718571.9 1980392.9 2084665.5 2469724.9 3367310.1 8932272.4 2422045.4 3519922.8 3341968.1 3715642.2 3441650.6 2934929.1 3482954.4 3756828.8 2819507.3 3599147.2 2689082 2961413.6 3665661.3 2385375.2 2140717.7 3577496.7 2387197.2 4030937.6 2460746.6 2418005.7 3437272.5 5860097.6 3815357.7 7431350.1 3239015.1 3749831.9 3696013.3 2434470.7 2552677.2 3535089.2 0 2645152.6 3216735.7 3190399.5 2773860.2 3815712.2 3789621.1 2958930.1 2378438.5 2358274.7 2280346 1868250.6 3132322.2 974.3781_55.9 - - - - - 974.3781 55.9 4 974.8151_65.7 59935499.6 35889057.2 40240184.3 38115941.2 33390822.1 33049068.7 35505465.5 43532655.3 40130222 42081362.9 42881746.2 45856654.9 40514226 43188314.4 41535234.6 53673259.7 34671256.2 36560793.5 45476403.7 38928776.3 45448853.8 38567612.6 29530359.6 37618866.7 35279786.5 40187887.4 39715171.5 37857902.7 42095732.4 31861495.2 63563328.1 30362770.6 43950636.5 41314105 41942518.9 45556005.7 43554786 42915508.1 43649757.6 46066517.8 49153996.7 41883405.3 43274504 38005392 49691009.7 44351557.2 44172058.5 37272679.2 41074472.2 43015575.3 38672615.1 36410161.1 68464673.7 42758146.5 45932541.7 36735647.7 43474065.8 45811241.3 34523713.7 36027648.2 35911321.6 33271550.5 38511821.2 40522726.2 35748077.4 42977701.8 32299769.6 40364230 43342578.3 45520487.9 38575167.8 42333243 40683412.9 45129179.8 41691661.9 39977140.7 43153913.6 44079048 41630190.7 44302580.2 39651526.6 39545150.3 42725370.8 40239598.2 37135750.9 35929450.2 40626574.7 39078133.2 54415796 36818101.3 47037075.3 35427599.5 39213715.6 46240290.1 38929553.1 38194624.8 42563608.8 38982184.9 56175348.9 38027780.7 36221668.7 38305707.3 37869997.8 42324030.5 41430713.3 41539028.4 44065246.5 43460595.2 33919054 39438516.4 38210885.9 52569372.5 44054379.2 35839732.3 35913317.8 40600150.7 42098002.9 39297606.5 40964593.7 38835849 33796947.8 43433118.3 36948539.2 39402615.8 46148290.4 42019372.2 27798048.6 41707184.3 41646088.2 42164632.6 40544320.1 45403799.6 41818850.5 46606735.2 43318876.1 42541970.2 45163125.7 15971823.3 42205583.8 40151240.7 41611336.3 47259639.4 39978135.7 40170606.5 44243904.3 41874677 40836081 66161666.4 41791611 31841434.3 33775473.4 50199137 34518662.3 44708866.8 32369407.3 39686144.5 37457944.5 38831179.9 35895655.2 36680148.4 37080368.6 37895513.9 36581195.8 40950343 37994656.3 45413789.1 39517827.4 43538539.8 41873059.1 36447104.7 41367135.7 43177765 42688020.1 37889654.1 39368733.5 38803020.7 62537192.5 44949414 47795299.9 42739792.1 43762354.6 48880213.8 64254523.1 41884789 43534250.6 46392230.3 45650621 48008930.3 46855830.4 43186476.2 46457907.8 44375067.7 46163753.8 42497892.6 42531938.3 43645145.4 40772274.4 25478559.1 39948324.1 40182376.5 42140725.1 40007159.1 43787982.3 36757153.3 43244899.5 80138841.2 47688981.8 43012465.4 44116319.8 44401189.6 42520165.7 47754863.9 40514112.9 51904064.2 41950475.6 40284917.8 44267760.1 42938299.8 42397910.4 43441672.5 43059123.5 39750679.1 39342801.2 39806203 39820331.9 40655601.6 38944912.3 39096385.2 39488744.2 41430520.9 40271532.7 41076031.6 42737977.5 40575560.1 23918681.3 43006593.2 40809492.4 40695104.5 43436674.6 38954185.9 40502586.4 37386700.6 42442305.9 38576605.4 46570638.6 37615477 38243939.5 974.8151_65.7 - - - - - 974.8151 65.7 4 975.3134_65.7 21930439.8 17664281.2 13347128.1 14188098.9 15627165.3 11221771.3 4460298.4 14584163.3 13629433.7 5400478.7 5295139.6 16390079.2 5269007.7 14361717.6 5957067.8 4877421.4 4454382.6 11847107.8 6362176.4 5358399.9 14640347.4 5438401.7 4011955.8 4915156.8 15311634.2 15623943.1 23754616.9 13200728.9 5675997.6 13692858.8 5893745.1 4047397.5 5858643.9 5478312.7 5089437 6053450.3 5669138.1 4969814.7 5199948 5525958 5517697.4 4722777.3 5599625.8 4157427.9 6070941.8 5368901.5 5037962.1 4642564 5623164.3 12802873.5 13299112.2 23656165.4 11149226.7 10241635.1 16239705.6 4468351.5 5429264.2 5319001.3 3808250.4 8201653.2 9705335.1 4073031.6 7165397.1 4862991.9 11632492.7 16424846.9 4067674.7 4760869.2 11291986.9 10183045.3 11034868.4 4729409 4550610.1 5190341.8 21711319.9 15871208.2 10135376.4 16100301.5 17950858.9 17314006 4766689.8 4713267.1 5069748.1 8047438.6 8018262.4 4691318.8 5711407.6 5072333.1 5161624.4 4909883 4301925.1 4522166.4 8574074.1 6974614.7 5082618.3 4639412.3 5406414.5 16819947.3 16505582.7 17398874.9 13941881.6 25664780 20032238.1 5874517.1 18327325.6 11616228.1 11061340.1 7410732.8 4357043.7 13662319.8 5211909.5 5786579.4 12082072.7 9949499.1 19174852.8 15645793 7036651.9 6089838 6120360.7 6281508.3 4827150.8 6347235.1 5528577 5323702 7179991 5754314.2 3653791.8 5471356 5969767.4 5695955.2 11131235.6 6566088.5 12682501.1 6563267.7 11447258.7 5748203.7 6058166.8 1601865.2 5617096.9 5271544.5 6027117.5 6842635.4 5103523.5 5709853.3 5939599.2 5262863.7 5315572.6 17730998.1 15148338.4 11809349.2 18719278.7 14601842.1 10611842.6 5980472.1 6793003.3 5028906.4 10781185.4 4819701.2 4793074.4 5055278.3 9489268.8 4972216.8 4925593.8 10089962.5 5129257.4 6138829.5 12945167.4 10140706.4 5536945.8 4421400.9 5659971 5552582.9 10566755.4 17187769.5 11882309.4 28763711.1 5212476.9 10442010.7 22963538 5445606.8 11900097.7 13633280.1 12187519.3 6791999.3 6511687 4860995.2 4725537.7 15200199.4 4944958.1 5153211.6 5680583.3 5056634.6 5127619.3 12730809.5 4715724.7 5241528.7 17071493.3 15237260.7 4933349.8 24967093.7 10409410.1 11835268.6 5689113.4 8771243.5 12791524.7 5274889.4 4258437.7 10260891.7 12902308.2 5906333.5 5224883.5 4772567.9 4389110.9 4823731.6 4917862.5 4707694.2 10146864.9 18175303.1 5049902.6 15521424.6 12775022.7 4758237 15832167.5 23612709.3 9014464.4 18382622.8 4808103.8 8641388.4 4939214.3 5165025.6 5064396 9653108 5717535 5357884.3 1861716.7 9597891.2 9697395.8 4810905.9 5912183.8 9946902.3 4866232.4 4181247.3 9106538.4 17477885.7 10663255.2 15953801.4 15474896.3 975.3134_65.7 - - - - - 975.3134 65.7 4 975.346_65.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3760895.8 0 0 0 0 1325154.8 0 0 0 0 0 0 17568746.5 16933420.2 0 0 0 0 0 0 0 0 0 0 1265353.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2471576.1 0 0 2737400.8 19441274.7 0 0 0 0 2607319.5 0 0 1962597.5 0 0 0 0 14697616.7 21786145.4 2028956.7 0 0 0 0 0 3334838 0 0 1824252 0 2152994.5 0 3023316.4 0 0 0 0 0 0 3184802.1 0 0 0 0 0 2869104.4 0 0 0 3112572 0 0 0 0 0 0 0 0 2469949.2 0 0 2973414.4 0 0 0 3808981.8 0 3149540 0 0 0 0 0 0 3328683.8 0 0 0 0 0 0 2952890 0 2563767.5 0 0 0 25109965.4 0 0 0 0 0 0 0 0 0 0 0 3244690.1 0 0 1620142 0 0 0 0 0 0 0 0 0 17649135.6 0 0 0 0 0 1383178.2 0 0 0 0 0 13541456.4 1456407.9 26204368.7 0 0 0 0 0 0 0 0 0 0 13962313.5 0 0 0 0 0 14349219.1 0 0 0 0 0 0 0 0 0 0 2569144.3 0 0 0 0 0 0 0 0 0 0 0 0 0 2145050.6 0 0 0 0 0 0 0 0 0 3802109 0 0 0 27010646.7 0 0 0 975.346_65.6 C13760 YC 170 2M+H Unique NA 975.346 65.6 4 975.5465_26.6 3260473.1 10027746 18355553.3 11393737.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14424604.5 12858277.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9960985.9 14132115.1 9616226.4 9947674.2 16013416.3 15003005.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9778580.8 16082353.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15189966.2 11383513.3 7749127.8 7730210.8 11492664.5 13052533.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10131808.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14186872.4 13905751.7 5900323.5 10537151 14598488.2 19900536.9 0 0 0 5583230.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16416526.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8352425 11622984.9 14085894.4 14214995.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13450436 10608946.8 0 0 0 0 0 2908707.5 0 0 0 0 0 0 0 0 0 0 0 0 0 12514027.9 11975904.5 9026848.9 4102289.2 975.5465_26.6 C14990 Cyclic-320-bis(12-ethanediyl acetal)-11alpha-(acetyloxy)-5alpha6alpha-epoxypregnane-320-dione 2M+Na Unique NA 975.5465 26.6 4 975.6772_40.2 5160346.6 12398943.5 7786980 14429225.2 3415923.1 2931639.8 2659809.4 5174115.3 2287066.5 5129192.5 6530958.9 4077837.3 1066623.6 4137711.1 3639763.1 6397646.9 4206332.7 2865142.7 3575656.7 3290418.2 2091047.3 7402989.6 3219737.4 1639152.9 2005509.6 10738100.3 13099507 5637311 5105167.3 0 3556771.1 3695129.7 6476460.8 3137215.4 5509364.7 6934179 3392025.9 4294668.8 2975352.7 2905362.2 1994050.9 5239243.1 3354818.3 5219893.6 4109117.7 1127965.3 4805513.9 834836.7 12182444.1 12762871.1 11621901.1 13467821.9 10463923.3 13696277 3838341.7 4663211.8 0 2532068.7 0 1573638.4 4350041.7 3075591.9 6339413.4 2445527.2 2704863.6 2416154.5 5764003.2 2615464.7 6825495.3 6146078.9 4464013.5 2600033.6 1120987.1 4229814 9713316.8 13142027.7 2329049.8 3590242.3 3830679.8 2941467.2 0 7495450.4 4393162.1 2591167.2 3740922.8 6369458.3 2232995.5 5550924.1 2741378.7 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10180037.7 9828052.4 8854091.7 8884929.3 9915316.7 8052075.9 8843693.7 8440805.3 8844851.5 976.8168_65.6 C09869 Lucidine B;Serratanine 2M+ACN+H Unique NA 976.8168 65.6 4 977.6036_27.5 0 0 0 0 0 0 0 0 4554429.6 0 0 0 3879634.6 0 27775015.7 7159950.1 0 0 0 0 3857349.3 0 22214532.9 0 9889115.4 0 0 8251708.3 0 0 0 0 0 7472498.5 0 0 5310991.1 0 4063141.2 6045438.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31440157.3 15923862.9 3889933.6 3909545.1 16826411.8 0 6930525.5 9661182.1 0 24066103.5 0 0 0 17336969.1 12763586.8 9009634.3 1739382 0 16929491.4 3314006.3 0 0 0 0 4027296 0 0 2361411.2 5890771.1 0 0 0 0 0 2818787.6 0 0 2976562.2 0 5406778.8 0 1962781.7 0 0 0 0 0 0 0 17759697.3 0 21082421.6 9756851.4 0 0 0 3068665.5 21535243.5 0 0 3879855.1 0 0 0 0 0 3139231 0 0 0 0 6200010.3 0 0 0 0 0 0 7416979.8 0 0 28703117.6 5251117.9 0 9621492.8 0 0 0 10893063.3 0 0 2490967 0 0 0 0 0 0 19304203.6 0 0 5013473.4 0 12750795 14271522.9 2926113 0 0 0 0 0 7608069 0 13451144.4 0 8969582.3 7696150.1 3037721.8 0 0 0 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10579573 18653142.9 25737053 16284323.3 8941835.9 0 0 17906430.8 22699322.5 13306742.1 0 27563700.5 13689606.9 26661445.2 9953376.1 27213323.8 20884579.6 17415753.7 25083027.6 10447115.8 20396250.1 26924984.9 23790291.5 21290336.5 0 15991778.5 8332151.3 23577377.6 0 0 0 0 0 0 24257086.1 21104758.4 22476999 15965757.5 20140668.2 17286001 33890211.4 10997358.5 23118045.3 22734729.9 23807196.2 0 21283766.5 29941373.2 24724925.1 18017346 13196744.6 15117078.7 36478392 12472913.9 0 27292257.8 17681581.8 38920708.4 22918162.1 23820358.6 24149556 16886119.7 24912535 15602218.5 24818542.6 21854551.9 31769731.2 11049993.3 2046383 3545976 21428941.3 17261861 23754588.9 16394353 15200095 34531765.6 17775861.1 0 0 0 0 0 0 26410336.6 18354394.1 29648818.1 13989952.9 14611649.4 19236638.6 21697557.8 11123196.6 33331987.1 17726709.5 27437643.8 25531785.2 25517273 26355538.8 0 22569538.7 24072566.9 15329746.3 9684205.5 12735848.3 20454486.4 0 0 7048526.8 23370256.8 21978876.1 26276870.6 14899633.4 27356993.9 20672964.3 10587664.5 19258196.4 15011372.2 42741542.7 37687861 5850153.4 24242389.5 33407841.4 18719214.7 8786509.7 0 20482421.2 18304845.7 23698213.7 0 0 0 37520912.5 0 0 17118197.4 0 25609707.9 22655471.8 18193729 21405681.4 20447285.2 19423153.8 9194289 14241580 14465134.9 7290638.6 24351904.9 15509964.6 15384450.2 25396667.6 0 7727142.9 36430366.1 27707771.8 0 0 21236323.7 14934785 20600135.6 14459164.5 4779877.1 22821602.8 0 24776112.6 18910108 33146690 0 18615110 13403189.2 34099981.6 19809661.1 15954892 17797478.1 30623810.1 36368457.7 0 0 22384407.9 21885846.5 977.6555_41.6 - - - - - 977.6555 41.6 4 977.691_41.6 0 30668687.2 32345546.4 31166252.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33493208.4 35220890.1 0 0 28582461.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31751668.7 30173682.7 37574271.3 32773589.5 34950618.4 27641598.2 0 0 3720784.4 0 0 0 0 0 0 0 0 0 0 0 0 0 3102571.9 0 0 0 26641216.8 36142823.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3363739.5 0 33064971.9 26783518.6 0 34014559 33832582.4 35802303.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4060774.3 35989570.5 0 0 0 0 0 0 0 0 24201628.6 0 0 0 3845616.5 0 4297450.6 0 0 0 0 0 0 0 35913344.3 34864645.9 33079815.5 41578537.8 37369388.9 34315917.2 18548581 10312954.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29522146.3 26061537.1 8627475.7 0 0 0 2179409.9 0 0 0 10183621.1 0 0 0 0 0 0 0 0 0 0 0 0 28976608.8 40457527.9 40333083.1 37555086.2 36480218.7 29761369.1 0 0 0 0 0 0 0 0 0 0 22447913.5 5871507.9 0 0 0 0 0 4875817.2 0 0 37461715.8 34704245.9 0 5007878.4 17086354 0 2590866.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37328054.2 29324899.3 26837172.6 0 977.691_41.6 C15957 Thermozeaxanthin-15 M+Na Unique NA 977.691 41.6 4 977.8359_31 958109.2 0 0 0 838335.6 494628.9 1927508.4 1593560 599076.6 1478874.1 0 1788232.1 1693615.4 1511654.1 1364069.3 1157716.7 370607.4 299810.9 782659.9 477063.7 729478.4 535339.6 1008421.5 781438.8 1552112.2 0 0 469987.6 1353696.4 0 1544793 1476339.5 0 512296.1 0 0 0 1247405.3 458113.4 0 622616.7 4572790.3 224306.2 3473639 759297.2 4807705.8 446017.7 0 0 0 0 0 0 0 1397398.9 1450668.6 1021795.7 2158103.1 0 917844.2 307916.9 894596.6 1059704.8 1306621.2 1930390.1 0 461313.7 954137.6 894596.6 440962.5 1302854.2 729104 589719.6 1467303.2 0 0 1228852 1789495.3 1342644 1268465.6 253114.3 620954 0 836223.4 126599.5 325373.5 820819.4 1298157.7 957398.8 2284231.5 0 650441.9 985574.8 0 6401595.7 437049 742757.2 0 0 0 0 0 0 996501.8 1063729.6 920189 1772152.2 1280391.8 0 0 0 747000.5 656700.9 998078.1 0 1064028.3 0 0 660623.5 0 0 0 968765.2 0 0 1067087.5 0 910924.4 1024875.3 770857.4 623697.5 6960221.9 0 2037612.4 1003547.3 2355564.7 1290479.4 0 1290928.9 708645.3 0 732559 1262250.1 866118.4 0 0 0 0 0 0 0 0 1367792.7 863867.6 0 1694151.1 1402038.6 845529.8 1212679.1 752380.8 395647.6 465755.9 1494406.7 1078049 448135.7 0 1118103.8 1250802.9 744975.6 639057 442545.5 2191634.7 928824.6 0 0 0 920637.2 1477448.4 1143952.4 1087176 712685.6 1310432.1 1769030 915191.8 1162867.3 1382530.4 718567 1290618.5 638087.2 599789.3 790570.3 1622132.1 1260096.4 873917.5 376632 7526975.1 0 0 0 0 0 0 1984430.4 0 781770.2 1905841.6 0 552074.3 1212213.5 1574995.4 615395.5 1261090.8 3736737.2 3254225.4 321028.6 487083.3 1427849.7 253862.3 506437 591037.4 1438984 1299476.1 0 0 795794.3 737408.9 0 590098 644786.2 1054895.2 850920.8 258324.9 1079376.6 1356580.2 0 1072778.5 911401.7 0 0 0 827297.7 0 2971813.8 0 0 0 0 977.8359_31 - - - - - 977.8359 31 4 978.2832_56.5 1174387.8 4182587.7 4404619.5 4131733.7 0 1412205.5 1595505.7 1629973.7 2478613.1 1005558.7 2048354.4 13699683.5 442697.6 1541865.1 2242872.1 0 500561.2 1155394.6 2080715.5 2390208 1634189.8 4793421.9 429288 1515140 2050040.5 3417205.4 4955902.3 2871321.6 1479959.3 2364989.3 0 3802373.2 2123466.1 1242385.9 3155789.1 8104208.7 3126379.1 596106.2 895555.9 0 1434464.5 1970088.3 1029105.6 1042264.9 2108930.4 5976321.5 1221549.1 1735819.5 3444867.8 4085590.9 5477514.3 5492644.5 3599310.8 3592252.6 0 1109170.3 2084716.9 741784.3 2262163.3 1443276.6 5176962.3 1249045.3 1546894 1314687.1 1203821.5 5178068.7 1333484.6 1140116.6 2329195.4 1507266.4 1664282.2 2636553.2 1031322.6 4231692.9 2690962 2953387.2 1138896.1 1667653.2 4487988.6 1244934.9 1789151.7 1329806.6 1615500 11771584.8 2260417.2 5519485.9 1168186.8 1093484.5 1879756.9 1870652 1580480.8 1409509.3 2420714.1 1781995.5 1699067.2 3622119.6 12969355.6 3263580.7 3144945.6 3261951.2 6319075.7 4298227.6 1670418.7 1846888.7 1147231.9 1246597.4 1989565.2 1596681.3 982948.2 2131439.3 1328986.6 1404493.1 841933.6 5150033.6 1700715.2 843317.5 8509008.4 0 1392765.8 1224081.6 1603680.4 1319263.6 165134.4 5414991.1 1018755 1509664.6 2505696.4 1172604.4 2142960.5 1584730.6 1113270.4 1091371.5 1594976.3 2670539.2 3052732.4 6407603.3 785828.4 0 697566.8 1162558.3 7186285.1 5202173.2 1119648.6 2499300.4 2435585.2 2455705.6 5523119.4 5940703.7 8638303.4 5011175.7 3537881.6 2498803.8 876797.1 1058331.2 3692680.3 1054274 1043427.2 1368062.7 1196380.8 1398498.5 1559786.6 1007996.4 1131228.5 4991984 1737507.8 1722399.6 1375352.8 653794.1 4439192.2 0 0 2712275.2 9922980.3 4125132.1 2949638 4603077 3126279.8 12321898.7 3938413.5 2604620.3 0 4404181.7 978033.1 0 1292387.1 203565.2 716684.9 731206.5 4282680.3 708007.2 1356955.7 4143408.2 1338760 1334570.3 1262100 2599803.9 4641697.3 2753712.8 5142269.5 4506380.5 3224738.9 3702959.5 905010.9 2132149 1129343.1 0 1929056 0 2658781.8 924982.3 4205622.2 4444968.9 2016760 1061038.4 1753246.6 1559380.1 9801997.3 12286047.2 1483436.9 0 0 966860.6 4315342.5 3475793.9 0 1232898.4 1319482.2 0 1618334.6 7382223.8 0 2275443.1 1221533.1 1771238.6 1492351.6 1872941.1 1552002.1 2488863.5 1332660.3 1341819.6 1800647.8 1548734.6 0 1548237.3 3137726.1 3301283.7 0 978.2832_56.5 C20749 4-Trimethylammoniobutanoyl-CoA;gamma-Butyrobetainyl-CoA M+2ACN+H Unique NA 978.2832 56.5 4 978.3727_55.9 2748694.2 3251660.9 2374834.2 2223786.7 3752370.5 4043276.2 4032802.3 3452581.9 3646652.1 3542102 2782367.2 3976920 3146509.1 3276529.3 2424833.3 4043769.4 3119298.2 3735972.8 2921805.8 2485775.5 3972002.3 3764473.1 3256809.8 3907203.9 4108618.1 2410183 2903328.2 2743765.8 4053988.1 3794233.7 3682174 4166044.9 3829169.8 3270998 2811696.1 3385498.4 3241328.3 2973863 2885323.9 3192530.8 3958948.2 4119407.3 3559075 3969966.6 3538580.8 4004604.3 3121817.1 3534996.9 3178725.4 3249119.7 2359744.8 2672929.8 2117484.5 3562902 3188871.4 2783245.9 3612256.4 3314557.6 3127327.3 2629688.4 3704865 3541856.2 2916336.2 3852332.9 2946795.7 4161396.2 3268538.7 2719657.3 3128574.6 2842443.2 3161458.2 3384274.2 2878498.2 4352108.7 3067655.3 3894270.4 3621387.5 2831401.8 3704512 3490310 3950351 4175727.6 4241892.6 3765897.8 4050428.2 3494059.4 3517952.8 3616116.8 4180815.7 2747625 3993351.5 2757034.4 3591360.4 4373411.8 3625162.2 2976593.6 3598200.5 3672177.5 2758839.7 2483667.3 2428876.3 3020755.2 3072388.2 3612538.3 2944475.7 3755038.6 3304791.6 3684092.7 4023733.4 3582970.3 4021934.1 3903774.7 3450170.6 2774113.5 3464326.3 2699039.2 3248823.4 2992363.2 3120779.2 2981484 3687725.6 3801571 3704234.7 2263853.9 4260124.2 3665542.7 3764954.8 3243894.3 4333775 3219056.1 3729240 4249035.1 3877034.4 3405725.8 3491820 3749369.4 3423462.6 0 3646810.6 2747725.4 3595752.3 3943508.8 3257176.4 3590118.5 4291286.9 3662614.6 2336485.4 2672380.3 2228474.6 2733737.4 2588041.7 1919229.3 3069238.2 3232111.3 3879178.4 3960977 2467764.6 2863776.7 2585160.7 3694035.1 3106478.6 3747597.8 3538926.7 3828534.5 4147162 4029326.9 3416727 3336928.9 3543272.4 3652417.5 3960610.5 3758715.1 3900130.7 2410551 2397616.7 3959591.3 3948579.5 4119959.9 3317668.1 3681207.8 3664971.4 3756772.7 3389640.4 2603643.4 3052742.3 3544590.1 3560187.7 4021665.9 3143534 3724825.3 3322737.1 3529810.2 3310392.2 3453165.3 3029751.7 3656882.2 2512589.4 3011877.8 2197317.6 2264120.1 2711400.3 2734587.2 3567537.1 4680955.3 4079708 3607707.1 3646707.4 3944851.4 3712220.7 3353145.1 3943052 4193466.5 3596374.9 4030324.6 3019045.2 3102679.1 3968255 3714641.5 2680171 3550265.2 4040217.8 3348945.6 2698317 2753760.8 3534848 3758042.3 3889506.6 3589435.3 2564650 3432116.4 4116717.2 3192937.2 3080981.9 2811064.8 0 3547213.1 3069840.4 3460073.4 3725847.9 3329506.3 3465987.1 3539820.7 3763228.3 2576349.1 2703422.5 2085783.5 3250294.5 978.3727_55.9 - - - - - 978.3727 55.9 4 978.6074_29.8 0 0 0 0 21394635.3 0 0 0 0 0 0 0 20353340.3 0 0 1151369.8 0 0 0 20870104.6 0 0 28114166.9 23755131.3 0 0 0 4773246.2 1543657.4 0 0 0 0 0 0 0 2716938.1 0 0 0 0 0 0 2998415.5 0 0 0 0 0 0 0 0 0 0 22976237 0 0 9079618.1 0 0 37025901.2 0 0 29483034.6 3894925.2 3057340.1 0 0 0 0 0 0 0 3300919.7 0 0 0 0 0 5554333.6 0 0 0 0 0 0 24370483.1 0 4565966.3 0 0 11964218.3 0 3135060.4 15266622.6 3166210.3 2109911.1 0 0 0 0 0 0 0 0 6528153.8 0 14653789.9 0 0 0 14298693.9 24480567.9 12703358.1 0 10461969.9 0 0 841587.5 0 0 0 0 0 0 0 0 0 0 19471729.3 0 0 0 11162750.8 37974297.2 0 0 0 0 0 0 14940287.6 0 0 0 0 0 0 0 0 0 0 7970474.3 0 0 3761741.3 0 0 0 0 0 26709980.5 0 4205619.9 0 5546842.3 12882063.8 2371466.1 0 25011756.4 3183435.7 2593035.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29194574.2 3364868 0 29216962.6 0 0 0 3008421.9 0 0 0 0 0 0 0 0 0 4989192.3 0 0 0 0 0 1968426.8 18917589.7 17955349 0 33185955.6 0 0 0 0 2751734.2 0 0 0 0 0 0 0 0 0 0 0 1877067.1 0 0 0 0 0 0 0 0 0 0 0 17183338.3 0 0 0 0 978.6074_29.8 C11987 Megalomicin C1 M+NH4 Unique NA 978.6074 29.8 4 978.6592_41.2 7770498 0 0 0 0 9421450.3 2418655.7 16889956.5 20512438.7 5884217.2 0 22818609 19331255.4 8548275.5 28109908.8 9328536.9 11889042.8 24425378.6 25324197.4 7934062 13953473.3 18655828.7 26089656.3 0 29510448.5 0 0 5494178.7 0 18591128.3 0 21101997.5 20885500.7 12355028.9 12367575.1 32247020.1 2877647.7 28715324.6 22173668.2 25666828.5 12313745.4 29813814.6 21608802.2 8366366.2 11355796.2 20183562.1 12340698.6 16734356.1 0 0 0 13759657.1 0 0 0 10471381.8 18838457.8 13707126.5 18263156.5 21653197.3 31896846.5 14758751.7 17202852.7 31544877.4 5181978.1 5905134.6 14787202.4 24809161.1 0 0 39696809.7 16371031.4 21522276.4 0 0 0 19210733.6 9675914.8 20724400.8 4481638.2 26261655 16068272.3 26843784.6 0 12270111.9 0 0 14896106.9 4994207.5 0 13751959.9 0 0 4494494.9 21491122.9 12227905.7 9532517.7 0 0 0 0 0 0 15317690 30416179.4 12182591.1 28731411.6 1152707.8 12747955.2 24078961.3 0 18344474.5 0 15244015.7 27395660.9 16410460.7 20244625.1 23571056.7 4830771.4 3394468.8 13796520.7 12440582.5 8820760.2 0 22022345 14364735.6 21261649.1 27942093.7 26164133 17254766.5 14345734.4 10909966.9 27770720.4 34623756 0 0 11760241.5 0 32294359.8 20973948.3 14275956.1 12468298.6 20365895.9 15358347.8 3253526.5 16483027 0 0 0 0 0 0 13444698.4 11965594.8 0 13698469.3 24534148.4 15170960.7 15022276.5 6501334.8 13016819.4 23492863.1 23015212.5 5024212.6 0 21315147.1 12092728.4 10884552.8 0 0 14250319.5 0 12715113.1 0 0 11373450.5 28147641 22058066.7 14814541.5 37865805.9 14661961.9 0 0 0 12622248.6 31354293.9 0 0 35298795.7 6358402.1 9857318.6 0 16230598.9 5491371.8 25900755.9 15411835.4 0 0 0 0 0 0 20565625.7 0 12946870.1 8764526.9 28122672.5 8865434.2 16420719.8 6824487 0 17834507.4 9660007.8 0 22407901.1 14570111.3 2234364 27854437.7 1798560.2 34633954.9 10075226.6 15697173.2 0 0 5234890.5 28007033.9 0 17568765.1 0 22106777.9 0 27659349.9 21399297.2 24524910.7 0 17917456.6 14909552.1 26356269.2 15622134.2 19331926.7 17473908 21936598.5 7038977.3 0 0 0 11534779.6 978.6592_41.2 - - - - - 978.6592 41.2 4 978.694_41.6 0 16127736.1 16530992.9 2872485.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18410306.8 18399912.5 0 0 16947309.8 0 0 0 0 16864482.9 0 0 0 0 0 0 0 0 0 0 0 0 0 17627752.4 23730602.2 9869607 10337347.5 17952078.4 17734786.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18748965.2 16903078.8 0 0 0 17417921.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17029866.2 12230847.6 18637864.4 21063889.2 20026555.7 14807864 0 0 0 0 2515875.3 0 0 0 0 0 0 6184092.5 0 0 6249628 0 0 0 11205378.6 0 20011552.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18892019.9 13631580 13244105.1 15080113.8 18028364.5 17194109.4 0 7774993.2 0 0 0 0 0 0 0 0 0 0 13232652.9 0 0 4306534.3 0 0 0 0 0 18216617 16353914.5 16019616.3 0 0 0 0 0 0 0 13486768.7 0 0 0 0 0 0 0 0 0 5225199 0 0 0 0 36443188.3 0 0 25928142.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16956745 16922173.2 0 0 13158997.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17790209.3 12888371.1 14565807.8 0 978.694_41.6 - - - - - 978.694 41.6 4 978.8379_31 843903.4 0 0 0 0 859843.1 0 1582833.5 0 0 0 1536984.6 619238.4 1023834.1 1399904.8 1149351.7 0 5872053.3 0 703052.9 0 1165059.4 1607102.1 4513818.3 554681.6 0 0 0 584604.9 0 0 0 0 1079250 0 0 0 1458929.1 0 0 0 0 0 0 0 0 455162.1 0 0 0 0 0 0 0 0 0 802861 1074954.3 8322477 0 890784.8 549029.4 2765087.1 716406.8 820279.4 0 0 718753.4 0 0 0 0 3486083.1 634691.6 0 0 0 735443.9 805489.5 0 0 0 0 0 0 0 581107.5 652842.1 488889.6 0 0 0 653106.7 1419544 1609533.2 0 0 0 0 0 0 0 0 0 910222.4 1815262.5 7443248.2 0 0 0 657199.1 0 0 0 0 542833.3 0 0 4759050.3 0 0 0 816445.2 0 0 0 0 1645572.4 0 0 853695.5 0 0 0 865419.5 0 0 0 0 0 1268586.8 1379385.1 0 0 0 0 0 0 0 0 0 0 0 445625.6 0 974853.4 1185314.5 956389.7 1139441 961176.5 1279757.2 957309.9 0 662565.4 0 0 1565473.6 583776.3 0 1146656.4 1276245.9 562356 543797.3 0 0 0 0 1086758.4 803515.6 948244.2 790025.8 0 1155432.2 0 0 0 0 5789993 0 0 1116314.2 667882 0 0 0 7220975.5 0 0 0 0 0 0 0 0 0 1856322.2 0 1215427 0 0 0 0 0 0 0 1461382.7 2243311.9 680696.8 993454.6 0 0 0 0 0 0 0 0 1198937.9 958504.4 0 907752.9 0 1728379.4 1562133.8 0 586817.8 856571.2 0 0 0 0 0 0 0 0 0 0 978.8379_31 - - - - - 978.8379 31 4 979.6973_41.6 0 7885208.7 0 3952295.2 0 0 0 0 0 0 0 11159672.5 0 0 0 0 0 0 0 0 0 0 0 0 0 8535256.3 2636759.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5465403.6 0 0 0 0 0 0 0 4034377.6 5648158.2 11233093.9 4630685.6 4330862.7 0 0 0 0 0 0 0 0 0 0 0 0 6989477.9 0 0 0 0 0 0 0 1986372.9 3894950.9 0 0 0 0 0 0 0 0 0 0 0 8747384.8 0 8614620.7 0 0 0 0 10335868.9 0 0 4368207.6 3496755.3 3814856.4 4053846.7 11331356.8 4125881.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4726639.3 0 0 0 13555733.4 0 8966394.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3684204.8 4249837.1 7153713.4 4096394.9 5679773.9 4552377.9 0 0 0 0 0 8457427.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9445972.2 4593002.9 3501964.9 4305849.4 0 8265376.1 0 0 0 0 0 0 0 15138869.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8587758.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4563867.5 7373700.7 0 4828696.3 0 0 0 0 0 0 0 0 0 0 14437477.4 0 0 8286156 0 0 3464350.6 3727399 4342817.4 6900504.8 979.6973_41.6 - - - - - 979.6973 41.6 4 980.369_55.9 1742681.8 0 2256677.8 0 1708485.1 2534542 2531216.8 1950211.3 2318604.8 1763619.7 2069644.1 2404870.8 1516040 2001275.2 1993643.9 2179061.5 2528891.3 2721408.1 2363890.9 2464953.3 3241572.5 2227381.9 2624199.5 2063783.3 2405613.7 1279941.8 0 2943926.8 2395863 2106417.6 2103169.9 2977954.5 2664623.7 2429934.6 2264413.2 2113397.3 2516084.9 2511140 1540410.7 2229362 2555313.9 2181501.3 2551379.8 1939049.8 2058295.8 2116714.2 2082549.6 1994479.2 0 0 0 0 3858972.5 0 2452100.6 2286120.1 2507049.7 2205419.7 2967025.5 2001066.4 2058873.5 2088146.3 2440632.3 2312050.8 2735835.1 2332181.7 2607056.1 2073223.2 2335879 1894590.4 2369547.1 1455675.4 2311066.8 2386217.9 2534042.1 1672619.4 1988322.2 2577414.8 2073406.5 1932727.5 2046105.7 2098601.8 1904136.6 1939444.8 2245660.3 2282403 2082599.7 1928140.6 1817047.3 1874971.2 2446079.2 1827797.7 2363777.9 2542033.4 2424390.9 2316604.7 2349695 0 2608913.5 0 0 0 1730823.3 2643826.3 2026525.8 2244768.7 1992295.4 1790569.2 2742778.4 3257483.7 2745472.4 2107737.3 2261650.3 2167285.1 3253812.5 2510857.1 1874085 2046304 2300482.8 1695155.5 2429727.6 1958602.4 1949705.2 0 2382218.6 2670079 2140515.9 2083930.4 2180697.9 2421187.4 2847951.5 2186149.4 2271351.5 2361827.7 2122362.9 2362252.9 2163004.9 0 2032665.9 1715401.2 2198362.9 2284555.6 1801833.6 1950612 2554373 2442702 1500870.2 0 0 0 0 0 2164219.3 2353021.1 2626054.5 2240582.4 2468361.3 2458489 2159204.1 1988514.2 1667339.3 2618961.9 2700718.1 1867886.6 3132987.3 2387242.5 2534997.4 1751367.6 2074866.4 2637429.9 1802712.9 2372861.2 2524839.1 0 1035507.9 2252065.7 2178414 2591763.6 2041797.3 2248315.3 2531281.5 2107121.5 2293001.2 2580589.7 1872085.8 1773105.9 1996108.1 1746479.9 1621141.4 2316176.6 2204050.8 2379047.7 2606063.7 2426460.4 2377479.5 2527491.1 2414126.7 0 0 0 1935109.1 1981381.5 2687840.8 2558215.2 2479181.6 2128117.2 2606817.4 2360527.4 2724525.7 2273453.9 2622376.3 2232703.3 3004882.7 1683824.5 2697021 2802817 2105213.7 1698171 1758634.5 2492007.2 2386846.7 1962773.2 1655791.1 0 2098318.2 2210807.8 2369195.2 2685693.5 2953485.4 2154583.3 2323311.9 2785731.7 1826767.8 2270158.7 0 2215465.3 2003358.5 2080015.4 2391766.2 2674328.8 2060758.2 2308936.4 1974554.2 0 1885112.5 1154281.5 2077399.5 980.369_55.9 C05773;C11545 Cobyrinate;Cobyrinic acid;Cob(II)yrinate;Cob(II)yrinic acid;Cobalt-precorrin 8;Cobalt-precorrin-8 M+ACN+H;M+ACN+H Multiple NA;NA 980.369 55.9 4;4 981.8197_65.7 3472208.8 749886.1 2314873.4 2515855.9 2722857.3 3633722.2 530119.6 608642.2 3169765.7 703335.5 596896.7 1415719 1847538.2 3255801.8 2638480.5 2721622.3 1148307 2505599.1 3828283.2 1500365.7 6234650.8 1642433.9 954554.6 5391359.1 663321.9 1237228 4490526.6 4246216.5 4599696 2973964.1 3829431.3 0 1507116.6 1522338.6 1357167.8 766321.3 622625.4 1740559 510422 1427129.4 762345.1 2364883.4 3743082 0 705610.6 1429984.7 3258088.2 4852385.6 5621157.8 1589872.4 7551255.9 9544082.1 0 3505526.2 2484439.3 7246398.9 3363568.5 1543699.7 3384343.4 2154917.4 1727504 2349348.9 412366.7 6045825.4 1507904.1 1842881 815941.9 525844.8 2291980 1674165.9 1301885.9 886393.8 2071812.8 2592468.9 3200730 4419076.7 2673995.8 1625208.1 1470883 2250118.1 2731845.3 2515170 2378037.8 1705712 1334616.9 1337549.9 1898292.6 1997224.9 1913073.6 1810848.7 1917757.9 1149289.8 1203936.8 1142179.6 2041189.8 985019.3 1787911.2 4297560.7 2683747.8 4280024.1 4122700.9 2234422 5096103 2828005.3 4095566.4 4976441.6 3251767.5 2394806.4 2153707.5 1765599.7 1641659.8 4401842.9 1368853.2 2204741.1 3588567.5 1853814.4 1615368.4 1389055.7 1981263.5 1080155.7 973643.3 1938797.7 1003892.5 2551596.4 1113999.7 1234914.8 1755123.2 2225614.1 1907788 10541488.3 2094536.1 1965642.2 1691040.1 1349757.3 901183 1259606.8 1164226.8 0 731149 2008381.8 836048 967085.6 2125283.7 3472072.5 1963011.1 2076666.5 2026909.9 2015507.2 5976514 4067856.6 0 2733721.8 1375556.3 1568488.6 1252088.7 1110291.1 1093121.3 1909341.3 2277011.2 4097485.7 2972572.7 2240696.5 1177434.3 1188456 2667355.8 3552490.3 1565805.8 1943788.1 1289504 1839219.3 1970149.9 2177099.5 4127394.7 5588973.7 3196279.6 2276415.2 1661258.4 1086972.9 2156379.7 2696258.2 4393758 1084247.4 2180316.5 11192679 3933364.4 0 0 1174454.9 1088023 2249694.9 1088786.3 1175925.9 1055194.2 0 1051816.8 1841705.8 0 2842645.6 3214169.6 338303.5 3226946.4 2941683.9 2665765.6 4706633.1 5759375.9 392206.7 4162180.7 1300392.2 1367475.2 3350213.9 5226966 2411810 784769.2 1304322.1 793745.7 2398428.3 3625832.9 2299214.6 1996372.1 1195278.4 2452717.5 4530813 3085498.6 6302835.1 4692697.8 2789548.7 699230 4222327.5 434304.9 5272057 521559.1 500048.8 758087.2 2128289.2 351600 506435.8 2812631.5 1240456.9 4020665.6 838452.6 1308056.7 1550739.9 1762098.7 2816610.8 4287319.9 2850279.7 1358943.6 981.8197_65.7 - - - - - 981.8197 65.7 4 982.32_54.9 0 5406892.2 4803868.9 2881515.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6227766.8 4366679.8 2242040 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5755615 7108526.7 4656855.5 5278726.3 5928085.5 5646175 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5687222.2 0 0 5871777.7 5495415.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2353816.7 0 0 0 0 6315189.7 3188831.8 3886523.1 5965351.3 4715514.8 5098516.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5206233.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6841794.1 4154343.2 5236557.5 5017441.9 4232940.6 1813735.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5543883.7 4603936.7 0 0 0 0 0 0 0 0 0 0 3250668.4 0 0 0 0 0 0 0 0 0 0 5833784.7 5038929.2 6707611.3 6739991.7 4177516.6 4325480.8 0 0 0 0 0 0 0 0 0 0 2959039.4 0 0 0 0 0 0 0 0 0 5125204.9 5143713.2 0 0 0 0 0 0 0 3110533.7 0 0 4795188.5 0 0 0 0 0 0 0 10476798.7 4463421.4 4406763.8 4872479.9 0 982.32_54.9 C09797;C11541;C19724 Plumieride;Cobalt-precorrin 5;Cobyrinate c-monamide;Cobyrinic acid c-monoamide 2M+ACN+H;M+NH4;M+2Na-H Multiple NA;NA;NA 982.32 54.9 4;4;4 982.366_56 0 0 0 0 0 1763385.3 1887366.8 4609038.4 0 0 1627274.7 1556435.1 0 1442936.3 1535257.1 4136234.5 1677715.8 0 0 1535519.8 1224681.7 1564846.7 5154178.6 1754333 0 0 8387717 0 3251506.5 4106093.1 1447663.8 1712963.8 0 1547269 0 0 1598489.9 1918020.6 1534203.5 3433038.5 0 1565861.1 1679223.7 1685024.3 1560101.1 5365889.3 0 1497993.4 0 0 0 0 0 0 1744331.4 0 0 2868052.2 2500444.2 1492034.9 1683598 6378987.1 0 1167636.2 0 0 0 1422076.9 1307753.1 1619960.4 0 1720326.3 1141256 0 0 0 0 1376279.5 1631441.4 0 1555290.3 0 3712987.6 1630926.2 0 5830636.7 6742218.6 1866810.5 1663620.1 2482969.1 1662717.7 1510547.2 0 2261590 0 1552588.4 0 0 0 0 0 0 0 1425821.3 1994007.9 0 1548713.1 1499047.1 1923852.9 0 5732838.2 0 1864625.7 1308570.4 2292192.9 1915479.4 1676283.6 1519048.7 1816557.2 0 1716350.5 0 1924744.7 0 1609559.4 0 0 1422525.8 2952201 3894211 2131055.1 1936621.9 1747810.4 1981890.7 1004701.9 1627975 1617041.3 0 0 1529382.9 8806214.7 4846377 1503493.2 1722507.6 0 0 0 0 0 0 0 0 0 1539712.6 0 0 1478509.1 1430283.2 4251160.6 1444644 2480083.8 0 5057555.4 0 1778175.3 1280964.1 0 1885071.6 0 1363435.8 3254372 1408223.5 0 0 0 5693464.4 1154153.2 0 6197256.2 0 0 1223833.5 1489199 1425486.6 6164363.1 0 1483599.7 4359850.5 0 1442261.9 1151386.3 1603441.3 1891952.6 1804585.8 1629378.5 1513007 0 0 0 0 0 0 1420372.6 1478433.8 0 1587230.2 0 0 1807076.7 1491258.6 0 0 0 0 0 1511505.1 5189004.4 0 1486782.7 1675284 1849497.6 0 0 0 1767325.4 1501657 8060570.5 0 2721950.1 1603449.1 1477216.5 0 0 1281201.2 0 1495929.7 0 3385143.8 4548504 4729440.4 1492023.7 1876893.3 0 0 0 0 4798482.9 982.366_56 C08438 alpha-Amanitin M+ACN+Na Unique NA 982.366 56 4 982.7987_65.2 0 1678812.7 926289.4 1932691.4 0 0 0 0 0 0 0 9976010.6 0 0 3120681.3 0 0 0 0 0 14713018.6 0 0 0 0 2224468.3 2631941.4 0 0 0 10134564.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3270199.6 2241983.9 2028758.8 1068192.9 9146936.4 5328599.4 0 0 0 0 0 6196260.8 0 0 0 0 0 0 0 0 0 0 2755626 0 0 0 1066746 4966843.6 0 0 0 0 0 0 0 0 0 0 0 0 4346999.5 0 0 0 0 0 0 0 0 2400738.7 3117167.5 3845520 3095564.5 1968934.1 2416571.3 0 0 0 0 0 0 0 0 0 13554262.3 0 0 0 0 0 0 0 0 0 0 682562.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4181596.5 0 0 2915449.3 0 2251146.4 1726431.8 3727010.8 2245000.6 2471708.2 2625693.8 0 0 0 0 0 0 0 0 0 0 0 0 0 9949668.1 0 0 0 0 0 0 0 1860186.8 3169416.1 0 0 0 0 0 0 0 0 11730159.9 1381051.4 15661073.5 0 0 0 0 0 0 0 0 0 0 3614472.1 2461515.2 0 4551748.7 5215707.2 5047709.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4667242.5 3372338.5 0 0 0 0 0 0 0 2315565.4 2128553 0 0 3404538.8 0 0 2280843.3 0 0 0 0 1871771.8 3366586.3 10663602.1 0 982.7987_65.2 - - - - - 982.7987 65.2 4 984.3177_55.9 0 4234226 3297681.4 2597722.3 0 0 0 0 1912353.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4483195.7 3442823.9 2381084.1 11928882.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2786159.9 0 3866170 4793682.8 4754688.4 2283153.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2258260.5 0 0 0 0 0 3491279 3295048.1 0 0 0 6574025.6 0 0 0 0 0 0 0 0 0 0 2965436 0 7495876.3 2181717.2 0 0 0 3162722.7 3103155.5 3079743.2 4666803.4 3496799.9 2708256.5 0 0 10068811 0 0 0 0 2222063.8 0 0 0 0 0 0 0 1657081.4 0 0 0 2866909.1 3169339.6 0 0 0 0 0 0 0 477617.6 0 0 3251968.9 0 0 0 0 0 0 0 0 0 0 0 3980172 2537665.2 4395792 3899727.4 2665204.1 1217183.5 0 0 0 0 0 0 0 2747248.5 0 0 0 0 0 0 0 0 5038338.3 0 0 0 0 2006987.6 995359.8 6935997.3 7861576.4 10690499.3 0 0 0 0 0 0 6925152.4 0 0 0 0 0 0 0 0 0 4370795.1 0 1879870.6 2629307 3295257.6 4862733.3 2499199.5 4310248.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12449199.3 0 3096919.6 0 0 0 3066747.7 2973950 0 0 0 0 0 0 0 2838913.5 0 0 0 0 0 2215860.7 0 0 0 0 0 0 3449979.2 3421614.4 0 984.3177_55.9 C05259 3-Oxopalmitoyl-CoA;3-Ketopalmitoyl-CoA;3-Oxohexadecanoyl-CoA M+H-2H2O Unique InChIKey=NQMPLXPCRJOSHL-TZIIWEFPSA-N 984.3177 55.9 4 984.4073_55.6 0 0 1848694.2 1650734.3 1857983.3 1779832.8 1638169.6 1721723.9 1536866.4 1652421.1 1639903 5348149 1604450.2 1512875.7 3398712.1 1904846.4 1620361.3 1732571.2 3157457.3 1256908.3 1598264.7 1574815.1 1816950.6 0 1687246.2 1688810.5 1539176.6 0 1704498.6 2563048.9 1055286.3 2058532.9 1586416.3 1587167.3 1513544.5 3777735.9 1317961.9 1789024.7 1685256.1 1148763.6 1657831.9 2168749.5 2106568 1131259.8 1271474.7 0 0 0 2244885.2 0 0 1594508 0 1718198.1 1848948 1488942 1532078.1 0 4277607.2 0 1660265.7 1448314.6 1538608.7 2062861.9 2074862.1 0 1726361.7 1437529.5 1566550.4 0 0 1611648.5 1494787.8 3226053 2118421.1 0 2118991.6 1903200.3 1287718.5 1321137.5 1478032.8 0 1580683.1 1488024 0 2091686.1 1805401.6 1365059.8 4374084.9 1764358 1043600.1 1874271.3 1460754.3 1766829.9 0 1726737.4 0 0 2045090.8 4337080.3 3015566.3 2411530.8 0 1750853.7 0 1607905.5 902143.3 1748892 1721367.5 1617949.5 2627635.5 1796315.9 1708378.8 1241286.5 1775732.7 1185927.5 1547312 4234067 1152843.8 1866496.5 1290243.8 1717083.7 1646375.6 0 0 1302722.5 0 902391.5 1374713.9 1886537.4 1513892.8 2001694 1790301.2 2257869.2 1988032 2270604.2 0 0 1319374.8 1354531.1 1153836.5 1536287.9 3760543.1 3611176.2 2129034.5 0 0 0 0 0 0 4427883.3 2389905.5 0 0 2039766.6 1627543.2 0 728094.3 2467945.1 1940709.6 2331176.3 1756464.5 1935156.4 1216409.1 0 1520487.8 1431716.2 1236578.7 1689690.7 1678075.4 1668135.7 1994766.2 0 0 1598168.7 1115575.2 1559598.7 2346203.7 3028217 1561643 2032767.2 1708782.3 1577507.5 1129579.5 2294987.2 1616864 2040333.3 3723604.2 1565486.2 1623851.7 1678845.1 1629502.9 1706193 1391610.7 1058834.8 0 0 0 0 0 0 1646399.4 1852711.5 0 1008722.5 0 2401939.5 1684819.7 3694529.9 1415124.2 3230105.1 2029355.7 2254300.8 3810718 1544184.3 1302273.1 1795874.1 1526429.3 1696559.8 1639140 1889925.8 2573383.2 1516995.6 1844364.5 1602979.4 1991659.8 1040789.4 1583272.5 1673990 1647691.4 1809962 0 1175367.1 0 1606080.4 1548558.8 1888121.6 4530101.2 1647127.4 1807387.1 1355381.4 1264562.7 2105836.4 1545091.5 0 974937 984.4073_55.6 - - - - - 984.4073 55.6 4 986.2944_56.1 0 0 0 6480746.9 0 0 0 0 0 0 0 0 9543247.5 7122104.4 0 1017345.1 10241420.7 1369722.8 772097.5 0 0 7847023.5 0 0 1100464.5 0 3170764.1 2151994.1 0 0 0 0 0 0 0 0 0 0 0 5804624.5 0 0 0 2519735.5 0 362761.6 0 0 2897053.6 2553031.4 3288495 3816078.5 0 2713422 0 0 0 4534842.1 0 1394171.4 4739339.8 0 557500.4 0 1317951.5 2918257.4 2682947.4 0 0 5766766.9 0 3295281.5 6665807.3 0 2187529.7 0 9433090.7 1658526.5 7138967.2 0 4753636.5 0 1502261.8 0 0 0 0 2271575.7 6544014.4 0 0 752318.3 1725621.4 0 0 0 15381864 0 2745990.5 0 0 0 0 1265168.6 13721946.2 0 1271484.8 1640521 0 10492325.3 0 0 0 2343643.2 2302226 4130651.7 0 0 4481398.2 0 0 0 0 0 4928535 0 3063300.2 749852.8 0 0 0 0 4528246.9 3061255.4 0 0 0 0 0 0 9042535.5 5545959.7 0 0 0 5339446.6 0 1875183.6 2821349.2 0 0 0 0 2036963.9 1330831.9 0 0 269949.3 0 5009986.4 6188756.1 3355788.9 0 0 0 0 11265323.4 1631188.5 2654877.7 0 0 1035122.9 0 0 0 0 0 1330431.2 0 4893300.9 0 0 0 0 0 0 0 944729.9 0 6249125.9 7594143.8 0 0 6621780.7 0 1360233.3 0 0 0 0 3959900.7 0 0 0 0 0 4367201.2 0 0 0 0 3075114.7 14479075.2 0 6222133 0 0 0 0 0 0 0 1941173 0 0 7960933.9 0 0 0 0 0 1340687.7 2072128 0 0 0 0 3763660.5 0 0 3385943.8 4630751.9 0 1408135.4 2906499.6 2702923.2 0 986.2944_56.1 C02030 Farnesoyl-CoA M+H Unique NA 986.2944 56.1 3 986.4053_55.5 0 0 2515175.7 3289109.5 1736069.4 1301971.4 1497521.4 1305463.3 0 1704192.5 2214687.5 1395180.7 1598439.8 1835189.2 1656901.9 1329479.7 1768881.4 1939692.9 0 2137307.2 821806.2 2184372.2 1602547.7 1246780.2 1453999.2 2824237.4 2659819.6 2236372.4 0 2244098.3 1756302.9 0 2018752.9 1832859.3 1978522.3 1786688.1 2219921.1 1642801.6 0 1867746.5 1391922.8 1483642.9 1652663.3 1758904.5 1671994.9 0 2433066.3 2184387.4 3294681.3 0 3369698.1 2606375.1 2883032.5 2946324.9 1699197.1 1869498.5 1310006.7 1691984.7 2145201.5 1626250.9 2224511 0 1299452.5 1197362 1763455.5 847813.5 1417439.2 1700546.7 2157732.4 3072376.6 0 2005216.9 2183050.1 1751404.9 3028131.6 2644881.5 2227784.4 1565153.5 1933365.3 2168173 1916904.7 1596273.2 2284498.4 2301466.5 1723638.4 1611460 1608267.7 1905237.3 1371485.1 1860852.6 1749731.8 1269673.9 1949672.8 1152689.5 2154843.1 1513321.1 1605702.5 2838925.3 3199687.4 1813022.5 3461328.6 2834399.8 2607358.3 2522823.7 1954340.1 1570928.3 1538167.3 1947465.5 1990545.2 0 0 0 1857173.3 1585117.9 0 0 0 0 1305934 0 0 798332.4 0 2214213.8 1885997.9 896850.2 0 1539616.8 2106600.4 1651851.1 1693747.3 2033732.5 2161871.5 1321244.1 1556881.6 1880131 2145215.6 0 1792023.5 1645593.5 1776008.8 1696463 1325003.9 1520729.3 2270826.7 2639883.2 0 0 3257398.9 1858800 3341671.4 3122455.8 1861492.2 1920849.5 0 1950401.7 1859493.4 944367.8 1724181.8 0 1925150.1 2143808.6 2259885.3 0 3088504.6 2874894.6 0 1963725.5 2057153.5 2345462.4 1815610.7 1557059.5 2126112 2418892.1 0 1793690.2 2475026.9 1759301.3 1428351.5 1671730.9 2580804.8 0 999841.2 1960322.5 1912021.3 1351556.2 2257817.7 1801468.9 1361339.6 1121413.4 1731023.8 1632127.4 1515746.8 1815902.1 954519.6 1657606.3 0 0 2798656.4 2339427.9 2835322.5 2100173.1 1728230 1991438.2 2089390.6 1781753.6 2069997.6 0 1884270.6 2093465.9 2086388.3 1415306.8 2979157.6 1639217.2 1846502 1697070.5 1946878.1 1238660.3 3567579.2 2487733.1 1127997.5 1586063.8 2908360.4 2685389.2 1947527.3 1713260.2 2294984.9 1727609.4 2046466.1 1493928.6 1839108.7 2787552.8 1654895.6 2108330.8 0 1107198.5 1165980.7 624249.6 1323701.9 1910252.1 1956303.4 1922384.9 930481.5 0 2199815.5 2334860.3 1917306.9 986.4053_55.5 C00664 5-Formiminotetrahydrofolate;5-Formimidoyltetrahydrofolate 2M+ACN+H Unique InChIKey=YCWUVLPMLLBDCU-UHFFFAOYSA-N 986.4053 55.5 4 987.6413_41.9 5996546.3 3402870.5 5433568.1 4630254.5 3470064.6 4027803.4 5660531.3 8682064 4211550.7 4298373.9 6892382.4 6946361.7 2240425.5 7631446.7 3536831.5 4320750.5 1699936.2 2987629.9 10427706.2 5151324.4 1503730.7 6090765.9 7658509 6273060.1 9741269.6 4393393.5 5678820 5443536.4 4826559.2 5254028.5 1990807.1 5755649.8 5106202.6 2658758.4 10929145.7 4203669.2 6120506 10133623.6 8871105.9 4734863.3 3013137.6 9239684.5 4401863.1 2042872.9 2132399.8 5516396.1 5381248.2 4761427.1 4743865.8 4432987.5 4241887.8 4518439.2 4874278.9 4650276.6 6334347.9 6586404.3 2468317.1 5064609.3 3795677.8 5014004.2 10351940.8 7491263.4 13626604.8 10253334.1 5691627 3499768.9 5770601 2969688.6 2751588.8 4695418.1 6944324.2 4476058.6 3982569.4 7383701.1 4595582.6 4607959.3 4030841.4 3048700.8 5403946.9 2854610.1 6858143.5 2441634.1 4834472.9 3978578.3 6068876.9 7212329.8 4924611.1 3625328.8 4311617.4 1596612.9 10581175 6025036.8 9379637.2 2681752.3 3800926 5208412.9 3763805.8 4223635.5 4592277.1 4728102.3 4419600.3 4547133 3714844 4643566.9 4538379.1 5019082.4 7015305.7 4319995.6 4301658.3 6679413.8 10392769.6 9910352 3755306 1302102 8212474.5 2686507 6514267.8 6219881.2 0 4262080.6 7247593.6 4786256.3 3667635.5 5345404.4 3331302 7732252.3 3688539.4 4291427.9 3723326.2 4120214.1 4455036.8 3087265.6 5522517.4 12463971.8 2653445.6 3612994.2 6798165.3 0 4303902.6 7413342.2 6266164.4 5114991.7 4741889 7649488.5 9069135.5 7952228.6 1892848.2 5135299.1 3056332.6 4927818.8 8654237.7 3625485.8 6176964.3 4141773.5 4470888.1 3332593.6 6403132.2 3547404 4074735.3 5264970 5089627 10853501.1 6540928.7 2839134.5 5420418.2 4804977.9 2965970.6 6595886.1 6065019.2 6100539.9 3435836.8 4241471 3432829.8 4057302.6 4034021.1 3373585.8 5510485.2 8055953.6 3197544 9473761.1 6832843.6 4369800 5183395.5 3653517.8 3609455.1 7500417.8 10578646.8 4393833.3 1963747.8 4185978.5 10765610.8 5019865.8 7401298 3572265.6 9563910.6 9717099.9 2672037.9 4260291.4 2273197.9 3332452.6 3359478.8 4391312.5 3250440.7 6506350.2 6706272 5856921.8 2971811.1 2925031.6 5218050.4 2363825.5 6833411.2 9233041.8 7892071.6 8821436.3 5953025.5 2481540.7 5124086.4 0 7023268.6 5465053.1 5500641.1 3941938.7 4345138.9 3742016.8 4535162.4 2998095.3 5010033.4 6713677.2 6184705.2 4220714 0 2428776.1 9432200.8 4237523.6 0 2136632 6755208.1 9378156.2 4369200.6 4726218 4072075.3 11941233.8 5686397.8 3971327.5 3873784.4 3614991.7 7799980.1 987.6413_41.9 - - - - - 987.6413 41.9 4 988.2665_55.7 0 4025243.3 2525698.3 1659187.2 0 0 2768928.2 0 0 2769849.7 0 0 0 0 0 0 0 2302164 0 0 0 0 0 0 0 2263926.5 3832470.8 2666716 0 3749184.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5665297.4 3544829.6 3216023.1 5358402.8 4649800.8 3375995.8 0 0 0 0 0 0 0 0 0 0 0 0 0 1565877.7 0 0 0 0 0 0 0 3098733.3 3632522.8 0 0 0 0 0 0 2337683.8 4383551.7 0 0 0 0 0 0 0 0 0 0 0 0 0 1886849.9 5073174.8 4833299.2 3235371.5 4446507.4 3677208.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3212395.5 0 0 0 0 1017151.4 0 0 0 0 0 0 3245599.7 0 0 0 0 0 0 0 3739701 3346158.6 4667984.5 5200342.2 4499235.7 2852736.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1934485.2 0 0 0 3263921.8 1977831.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2128651.6 0 0 0 0 0 0 3982217.9 3498054.7 3344139.2 2990033 0 4560029.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1896039.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3077030.3 2577237.7 4506018.8 0 988.2665_55.7 C16335 OPC4-CoA M+H Unique InChIKey=YYUZYSVPFVOYLB-UQUDIQHQSA-N 988.2665 55.7 3 988.2912_56.1 0 0 0 0 6377924.8 1986877.5 0 0 2727153.1 0 0 1498934.9 12728920.7 0 0 0 0 3847872.4 0 2849342.9 0 5207674.4 2219913.1 2080210.6 8287476 0 0 2788960.2 13497261 0 2030195.3 0 0 0 3960373.7 1513924.2 2200330.6 0 0 1886226.5 0 0 4038681.2 0 0 0 0 0 0 0 0 0 0 0 0 2442241.7 0 0 1516393.5 6672878.6 1768865.5 382729.7 4155990.4 0 1055017.3 891430.2 2773023.4 2327402.2 2181515.7 7480889.7 0 0 1973437.6 0 0 6480476.5 0 4338449.9 0 0 1376985.5 4996321.1 2940151 0 9514748.3 8394101.3 0 0 1592893.1 0 0 0 0 2386845.2 0 0 0 0 0 0 0 0 0 8889272.1 0 0 2918776.2 0 4804136.9 1248828.8 0 0 0 1322834.5 0 0 1530329.7 0 0 0 0 2068892.9 0 0 2066195.3 1170684.2 0 3940386.6 12323218.8 9660832.8 0 0 1976842.4 1808544.6 0 0 2839898.7 0 0 0 494907 0 0 0 1133437.7 4256522.5 3914770 0 5227185.3 0 4424033.2 0 4977997.6 2989131.3 1943949.7 12597949.9 3085624.2 10096782.7 1103773.1 3895733.7 3819988.5 2662653 27358.3 0 4005487.9 0 6769509 0 0 0 0 218853.6 0 3838488.3 0 0 0 502259.5 0 5491918.4 0 666208.1 0 1629208.8 0 0 0 0 9705238.3 0 0 6764858.4 0 0 4943453.1 0 3482310.9 1191868.1 0 2101653.5 0 0 942174.5 7750131.8 0 4302919.4 2256803.4 0 8644743.2 9221411.1 5177548.7 1287455.4 0 969380.8 5706987.1 672961.2 0 1499337.1 1112600.5 0 0 4814823.8 0 0 0 1381509.9 6611938.7 14949006.3 1351305.2 2026459.9 1856825.6 0 0 4892887.5 0 1358269.1 0 8380627.2 5190384.2 5840956.7 0 6964630.1 857197.8 0 2436967.3 0 0 988.2912_56.1 - - - - - 988.2912 56.1 4 988.4013_55.5 0 2462068.9 0 0 1186981.2 1127473 1843583.8 0 0 0 0 0 0 1229710.2 804243.2 0 0 1618398.5 1755490.9 0 1322872.2 0 2272225.2 0 0 0 2302603.9 0 1941712 1825275.1 1942515.5 1409040.8 1732617.7 0 1378863.2 0 0 1145659.2 1376326.6 1953034.4 1321549 1343459.5 0 1397359.7 1712490.7 1803030.3 1793692.3 0 0 2210267.3 0 0 0 0 0 0 0 0 1530072.8 0 0 0 0 0 0 0 0 1409574.6 2175479.7 2159413.3 2440344.8 1845424 1797580.9 1375646 0 2069918.4 1185678.8 0 0 1628785.4 1248711.2 1802411.5 0 1272367.4 1308850.9 1582427.7 1655077.8 1378181.1 1684624.3 1436245 1818023.5 1208980.6 0 1398661.9 0 0 1671210 2949094.1 1248885.1 0 0 1826792.6 3017783.1 0 1597533 1610324.3 1227438.3 2077978.9 1436769.9 1541776.4 1675173.2 1371275.4 0 0 0 1390174.6 0 1385832.9 0 1739795.8 1166787.3 0 1587288.1 0 1762328.5 1644792.3 0 0 0 0 984575.8 1004282.6 1929714.1 1489796.6 1797412.1 1441769.2 1133999.7 0 1736593.3 1159657.7 0 1641880.7 1211505.4 1738482.8 0 0 0 0 0 0 2202283.3 0 0 0 0 1700789.4 1302863.6 1168840.2 0 1508274.2 2005059.7 1518917.5 2897215.8 1238922.4 0 1230079 1798192.5 1016276.2 0 1676795.5 0 1494775.2 0 0 0 0 0 0 0 0 1799489.1 0 0 1728974.6 0 1348823.9 1631665.4 0 0 1397943.1 1547455.5 0 1277632.1 1661114.7 2102341.7 1304405.3 0 0 0 0 0 2016707.8 0 0 1416581.6 1691977.9 1564061.1 1687005.7 1493524.4 1516051.6 1678023.1 0 0 1625043.3 1341363.2 0 0 1503445.4 1527575.3 0 1602984.4 0 0 2348284 0 1757064.8 0 1671031.4 2054783.2 0 1423071.9 0 1165759.2 0 0 0 3254119.8 0 1478668.4 1557709.2 1236746.2 1142195.9 1413878.1 0 2453213.6 2061002.6 1463453.7 988.4013_55.5 C17373;C17374 OA-6129 B1;OA-6129 B2 2M+ACN+H;2M+ACN+H Multiple NA;NA 988.4013 55.5 4;4 988.644_42 3796818 1229509.9 2369188.2 0 4901173.6 3881828.1 4586925.5 3630524.8 4594059.9 0 3076555.1 2263401.8 678292 4948993.8 2933006.1 2334607.6 206629.8 3673424.9 3694349.7 3313026.8 102804.5 4224365.9 3125022.6 3477638.2 6152185.7 3282489.4 1665757.4 1812715.1 3920725 4828141.4 1469541.7 7893245.1 2115948 2693395.5 5642511.7 0 2616869.9 6213982.8 3305096.9 4130448.1 3315464.8 4410247.7 1483571.6 3492944.5 342513.2 4016625.3 1834474.9 4649120.6 3285594.4 0 7167653.3 1685286.3 2237253 2179494.8 4834177 6757413.6 927751 6165376.4 4541908.3 3081626 6427865.6 2722892.9 6397956.1 4912711.9 6732738.8 3109123.2 4294370.8 1736085.1 3687870.7 573268.4 4831297.5 2647150.9 1503134 0 2880685.5 0 0 2576954.6 2583426.4 0 2732045.9 1373133.7 2322993.1 2811763.4 3061212 4562180.3 3078593.8 2044376.5 2389393.3 5672364.5 5465111.8 4948866.1 4590622.8 2856987.1 905480 6692972.9 2119687.4 5659132.5 1853963.1 2273401.8 2804085.2 2019389.1 0 2225126 2548377.3 2606507.8 4219926.8 1602320.1 4242717.6 2939387.4 2082556 5101972.4 2320907.6 1568362 2236047.9 9573613.3 2940586.2 2090675.2 2877947 1871256.9 3399956.8 3904434.6 3969196.2 0 2335920.2 5622942.5 0 2971007 2215202.6 2693658.3 3211972.3 2695409.1 3861195.4 6857692.7 4066480.4 3374853.5 4569247 0 1587679 4314605.8 4163250.1 2335848.1 2740090.8 4152431.6 4705242.8 4703196.2 0 4265867.9 0 0 3082344.8 0 5080145.4 4275397.3 1514794.4 2237835.1 4270624.5 2351344.1 1965577.5 4809811.4 1987552 6894290.4 3315249.7 4095506.3 2435527.6 2997858 745935.9 1902782.5 3493401.8 4798285.1 1095358 0 1462920.9 2486452 0 0 2496106.2 5125877 4111268.5 6667264.8 3946474.9 0 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7514169.7 2259184.6 4175796.3 3692283.6 1085438.5 3420558.4 607805.3 396363.1 1352393 2525120.6 654936.4 1575665.4 1925136 827908.9 541627.2 2065878 910137.4 772632.1 3919676.8 1153570.7 1545863.3 417457 753780.7 1319184.1 1195248.2 1586986.9 876873.9 377850.1 2059686 1670984.1 2361039.9 1952628.7 1341256.3 1962731.4 395033.5 5623656.7 2721551.4 1651798.7 1131584.4 3162661.7 1569256.1 2678025.5 731739.3 3107845.8 1461168.3 1957453.6 1219595.4 1091204.6 618746.2 5239939.6 1082361.8 0 0 2767480.6 611432.9 1904814.1 2513332.2 1436667 573207 885598.5 1646256.8 588245.8 2941849.9 2103888.2 2169353.1 938673.1 3346431.8 822277.7 1921696.1 678121.4 572217.4 2492109.9 2293925.8 463190.9 2164907.3 2272553.5 3421404.8 3441559.1 3016824.8 3134341.5 1275529.7 1338670.5 781382.1 494063.6 854853.1 536246.1 0 2276698.3 1762308.5 0 896523.2 980823 1306604.4 3533857.3 1023776.8 1505251.9 1552116 1695761.8 3241947.6 3068756.2 2397786.2 2368363.2 988.8292_65.6 C15294 N-Methylindolo32-b-5alpha-cholest-2-ene;1-Methyl-1H-5alpha-cholest-2-eno32-bindole 2M+ACN+H Unique NA 988.8292 65.6 4 989.6562_41.4 48022526.8 17626381.6 31543567.2 31107462.5 21218914.1 13809909 22690764.6 31998463.4 22163975.6 18975050.3 25217037.2 9036918.1 11820775.7 9696785.5 19313438.2 34064677.5 12020848.9 21766243.8 25041771.5 16514008 7444999.7 20453199.8 23532880.4 15848141.1 13286572.5 38269383.7 42167126.9 16384492.7 20585196.4 19840040.5 13386968.4 28539171.8 20677339 14446233.7 18275145.1 13289890 16036415.5 15652255.5 14879581.1 20266284 8184714.5 15208339.2 15056419.4 28687731 8663912.8 20741003.8 31191631.4 21352837.4 30558652.3 30920469.8 42463595.1 28715687.7 32518451.2 40769678.3 23327709 32689150.9 26496749.9 24344358.9 6537642.9 8098215.9 14369023.1 24148400.1 21826661.1 6085794 25176807.8 16924743.1 36561031.3 12766546.7 7229632.8 15656510.3 22220983.2 15387018.6 11629886 12637532.6 31310744.1 32883931.6 23119511.2 14653771.3 19786463.6 9841524.3 20265499.9 10011205.1 21090779.6 18008151 23954877.3 34215191.8 19351320.8 14382123.5 11699721.5 18956804.8 41314707.6 15077813.8 28480179.1 14017186.5 16424273 15274001.6 30222391.4 29629760.5 30860430.6 29206152.1 28212162.5 29009730.3 30656770.9 20647997.6 32819463.5 33584028.8 26538180 18921927.3 22944602.7 25391078.4 8903004.6 13873857.7 16284972.4 14804991.1 20873529.4 21290282.6 16457615 25376961.5 15853495.9 5810660.4 29499696.9 22785091.7 22830931.7 26418216.2 15481743.4 35793266.5 36360857.4 26718557.5 11411764.3 35355308.3 4421199.8 26962659 32606079.4 26091221.5 3999270.6 22538855.7 18922798 0 13338613.8 15134194.1 8959061.7 4007027.7 33026938.9 14042958.2 15045145.4 35200745.1 28022753.5 29332015.2 29542533.2 42276202.8 40987611.3 38106195.5 22171967 16230937 11810593.4 12490401.5 27568882.4 15394519.9 13787279.7 16012811.3 25330876.9 24137688.3 18343090.5 9906378.8 28838832 23604214.4 15108925.1 15051182 11887010.3 15958533.3 12757091.5 11464607.9 28937500 25012120.8 32845069.5 17935141.2 28437676.5 37211946.1 13859571.9 24607960.1 18134489.3 12500690.6 24335747.8 16339333.3 29261848.5 17878913.3 20573252.6 7225101 20666449.3 17949067.7 11772681.9 7846057.6 26291011.2 32843670.7 38574999.1 23169584.6 21627946 26988810.2 44060298.4 45563935.8 39159065.7 32189440.4 17760474.3 14470146.3 21566764.4 28320185.2 18348441 18796941 8374606.9 15373665.8 13207134 11656557.6 22485978.8 28223096.5 20694589.2 16782308 12581427 11258710.1 18674538.5 17044450.3 24170523.8 11786501 20687440.4 37752119.4 9001660.4 19925588.8 17158469.4 29814709.1 15762344.4 16428983.9 14899966.7 17137168.9 26262600.4 10389845.4 0 19249197.1 22580988.4 12047574.6 21485080.7 17408780.6 16895556.3 36275014.7 19855223.4 33299285.8 28939967 37673229.7 45381720.3 989.6562_41.4 - - - - - 989.6562 41.4 4 990.2631_55.7 0 4288588.2 0 4326375.2 0 11541502.6 0 0 0 5941197.6 0 0 0 0 0 2267547.5 0 0 0 0 0 0 0 1692926.5 0 1887778.1 3490906.3 0 2247729.7 0 0 4598115.5 0 0 6646463.2 0 4554956.9 0 0 0 0 0 0 0 0 0 0 0 3030661.8 0 3780490 6970998 3734404.6 3224405.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2897132.6 3037080 0 0 0 0 0 0 0 0 0 0 0 0 0 1025542.1 0 0 0 0 0 0 0 3609061.9 2455317.6 2607336.4 6891263.8 2950098.2 5407840 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2135293.7 0 0 2291760 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4027423.9 2324412.2 5734805.9 4638081.7 5941565.4 717976 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5206913.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4730569 0 2164287 3796770.5 0 4586787.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2399498.9 0 0 0 0 0 973655.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3245182.4 3222071.7 0 990.2631_55.7 C04316;C05267 (1-Hydroxycyclohexan-1-yl)acetyl-CoA;3-Oxooctanoyl-CoA M+2ACN+H;M+2ACN+H Multiple NA;InChIKey=WPIVBCGRGVNDDT-FFJUWABQSA-N 990.2631 55.7 4;4 990.6594_41.4 19936105.4 17440862.6 21356366.6 16448250.1 13900282.2 10386814.7 12411602.6 16623182.9 8898297.5 9467424.1 19444401 3954542.2 7132365.3 8103044.2 9558858.3 10755567.8 10599769.6 20772825.6 8800999.1 13740507.6 8786935.1 9109048.3 8172105.6 14679396.8 14810171.7 21531702.1 19893547.3 9793064.9 4922981.1 5349510.4 10978014.4 14943942.6 16766905 4945691.4 10429817.6 24770943.3 7660095.8 7083269 12454361.2 20307014.2 8630493.5 4831865 10313971.4 11002353.2 8348632.7 7412555.4 5600163.3 12565335.9 15493142.6 14692570.8 22735112.9 25644247.8 16285446.3 21529845.5 11375157.8 14446034 10568300.8 10780808.9 5677815.2 4888994.3 13077125 15440145.1 16524607.3 12128750.2 15836095.5 10708280.5 15922904.9 7650818.4 6753879.5 7307635.9 5833125.1 9883028.1 2782363.5 9683334.6 21474749.2 22762548.1 9609075.8 6594595.1 10853512.3 7888155.6 12437192.3 5908386.3 11188432.3 8699456.9 11427768.6 17497154.7 9275945.7 9590215 9044815.2 10508482.3 15480310.3 8600343 11044143 6742325.9 5875104.4 16831184.7 15251026 20668170.1 21550447.6 16151699.3 12117175.8 21677856.3 16448352 6006393.3 20269822.1 14667760.5 15623810 11898856.6 12635005 9442918.6 7777627.9 12134434 8295201.2 4710117.7 11259159.7 9308572.6 6505617.2 9125896.9 11823365.4 6899370.8 16432673.6 8777949.4 16668979.2 19532930.9 8015345.1 26240435.9 17499327.2 12643822.3 10515997.8 17153489 7141784.2 15830073.1 16751099.6 8227335.1 6430146.9 10671884.9 15021106.6 423687 6931863.9 18544823.9 7334454.2 14063288.6 14214934.2 5484654.2 10624613 18857941.3 18253149.2 16345009.2 20447172.8 27922351.1 13541733.4 20378950.4 13711316.1 9166059.1 4621329.5 8110789.4 13340083.1 8242522 6725484.6 17745514.2 10127460.3 6422710 11731416.5 9712066.5 13404648.1 14270006.9 9446967.3 7102680.7 6711170.6 11016250.4 5244533.5 5637614.1 13638930.7 15294886.7 22837137.4 10366806.8 15812027.9 12508329.8 16388902.7 10126453.2 7507647.8 12973864.3 13857444.4 9185392.3 12089478.6 9306909.2 17089571 3407092.2 9536312.5 8285257.5 11605380.6 8359916.1 12243042.7 19381022.1 19624797.8 14614640.2 18039877.4 14854197.8 26911444.4 23449495.4 15851915.1 20098734.7 8983094.4 7546400.3 10471191 14051180.6 9413672.8 8988994.8 7175907.9 7890577.3 9508832.3 8966744.5 12999774.8 17173133 9005789.3 12220520.8 10505784.2 7532858.7 11089719.4 8499212.9 12604212.2 11711170.2 15237339 19712626.1 6184312.5 13587877.7 11251413.2 13833138.8 5938817.4 4615846.3 7510113.8 8586570.3 11098387.5 8133495.8 0 9560625.7 8347495.9 20713978.8 9357184.8 9384830.5 19058290.3 12598892 12288124.4 20465647.5 20001617.6 25258988.3 27628226.9 990.6594_41.4 - - - - - 990.6594 41.4 4 991.6727_40.9 345789398.5 599582192.9 790963050.8 942924845.6 376979665.6 209957534.8 279720562 383556467.9 258137275.1 341027951.2 182435939.4 283947206.6 207849587 334362682.3 298260405.7 243674865 153694885.4 337830117.1 298611115.5 175249031.2 311679601.4 287866151.5 288000689.4 173896253.9 273277792.7 839337003 980533867.2 297128644.7 341857471.3 594490907.7 286803818.2 402721188.9 246198347.4 144299935.9 415512891.8 293525308.2 171138659 249548870.2 392054004.3 391584088.9 440026478.3 427386028.6 292859609.7 120795389.9 291361780.8 185710462.9 328136583.3 267150585.4 684586537.4 780111962.2 460551913.6 534816475.8 827834130.6 692127284.3 339897485.7 469697150.7 317433971.7 199905885.8 138804447.6 183496456.9 383146772.4 171501843.2 543573151.5 255152640 233033474.4 381433099.5 437971402.6 132368847 133751149.5 304160257.2 188697630.6 290393380 93368383.3 369994849.4 856301890.9 746461786.7 260390716.2 237116686.4 316821694.3 321266051.8 502169059.2 85844899.7 628385454.1 189048738 359312290.2 256924000.6 417560683.6 544083199.7 205171577.7 280156469.5 361016872.5 149284822 226454574.6 332205983.4 222100103.3 261102537.9 501057350.6 394170890.8 801795175.7 668563687 664354324.3 685336943.3 677744337.9 236135821.6 338956362.1 162695522.8 395837041.3 457334766 319651443.7 399348529.3 248890639.2 303555316.6 200947773.6 358820880.6 0 320873767.2 137808984.4 0 226503582.1 0 354584895.3 305027881.2 466393359.1 851421372.9 456975031.6 447856328.7 278006642.1 339777458.5 218087005.4 275801397.2 284712413.3 384994759.3 234215620 286122645.8 177329929.6 419674098.3 412375363.1 141966153.9 109440437.2 201188191.3 229086605.9 259256245 263563150.2 281725514.7 261393897.8 608654506.8 949139184.4 956739903 470679141.7 948484907.9 481406589.4 856283327.2 275183608.2 332018073.8 132381134.6 220789129.1 292710109.7 301762928.6 140881586.7 188344723.9 366333503.1 321615278.3 165345535 137592737.3 304652947.8 185786918.8 182307883 288386126.3 259500955.2 115785108.9 273113742.8 246721879.7 352985072.3 571853513.8 652462787.1 463932400.8 296127159.5 356404179.8 524889713.7 346244668.3 244351060.2 286120529.7 257602413.7 440442514.7 459318160.8 215133719.5 391315597.2 200315023.6 357021221 314149515.8 395935125.7 210762742.8 426376077.3 504110475.3 433752787.4 277072936.8 910784396.8 947856212 665594152 429309542.5 805780476 942833395.9 253668097.2 137134241.1 338733550.2 375419882.5 212992277.2 268533020.6 241143621.9 185927420.5 294117016.9 272574841.6 386820233.9 213074544.3 437654024 323117545.6 160441170 436072112.1 233590683.6 311888665.6 276397225.1 235222763.2 699214978 641221202.8 88784931.8 396611414.8 456360121.6 390921877.3 146623289.1 525541304 361134576.2 357776550 350157061.6 189445498.9 71916641.2 357260386.6 160575632.5 313338701.3 242522540.1 245646084.9 534431432.9 413994873.4 191624019.4 649822792.9 765658428.3 901085785.5 456849229.1 991.6727_40.9 C11604 N-tert-Butyloxycarbonyl-deacetyl-leupeptin;N-t-Boc-deacetyl-leupeptin 2M+Na Unique NA 991.6727 40.9 4 992.675_41 239337118.9 240991274.8 433248680.3 447411423.6 137366612.4 62519926.8 114437189.7 175031685.2 210070467.9 156473287.3 82359675.8 219457453.7 135925116.5 217641257.3 69583177.1 83114343.7 132809282.2 108762610.9 112711958 145210030.6 181330600 147175654.5 116240517.8 149029417.4 77661866.9 263098748.7 510918802.4 149897718.9 195629774.4 0 113025366.9 147659845.1 173299961.1 126020405.5 141228779.8 69786233.5 62367171.6 121420501.7 216591406.1 150767029.2 131132534.4 146318443.5 68395068.2 80197816.9 90307965.3 141177257.5 82845823.6 86501003.1 371830473 354906349.4 384729594.7 312402187.2 334304212.8 454268324.6 119183538.3 172673895.6 153063871 101261192 85488321 28232813.2 170377597.5 49584171.7 165480926.7 123043848 135311666.3 132351851.7 280494714.3 125770442.1 82724885.7 128354392.6 197176331.9 102854371.2 82247063.8 130114712.5 464363141.5 252610939 89590636.5 135155341.3 140489474.6 109387742.2 103371320.7 60255897.1 206633252.3 157023989.9 112634789.9 181689232.6 137787114.6 210108749.7 57022430.3 113322589.2 123173504.1 228327342.1 90348998.4 104782461.7 66722738.9 223698708.8 167524384.4 420520515.6 386203964.9 294071073.2 372844717.4 243228999 451415148.6 136475814.1 222983107.7 226036582.1 186131264.7 184566446.9 245049460.6 112950801.6 69156212.7 95737977.6 93500340 221216898.7 120624957 141137091.4 85509411.9 127979508.5 127397579.4 55669372.3 243842113.8 126461624.1 79902626.8 421881766.2 179241360.3 174234793.6 329456535.3 131668295.5 151625398.4 118398468.2 162802795.1 96178370.1 168760923.7 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105070385.7 19386229.2 47252137.5 42115282 38898959.3 49197263.9 26594842.1 35376199.5 55914444.2 57717915.2 38742905 51458831.2 21983739.4 36361508.2 68806035.1 25442162.2 28487630.6 18963177.7 36207917.6 34462422.2 36456739.5 28356833.5 136300948 142791519.2 78790016.7 50595008.9 32569969.4 88350601.4 49883941.1 26654346.5 54744767 48489985 74577855.2 60497873.1 36752666.3 92261357.5 29156230.5 92827989.7 38205099.4 57215450.8 40665595.5 44075205.7 54866087.3 83153768.6 55559677.1 134698369.9 159534691.2 92889067 109921726.3 121409827.7 126199423.8 69141321.5 31140652.9 57609242 55696837.9 29439822 43068527.2 29549771.1 27899113.2 48529023.1 41791364 49759249.6 36506137 44569501.3 46466264.4 46264663.7 41199568.6 55629942.8 25037547.7 13594750.2 23826330.3 140476147.7 114711458.3 26812757.6 46846551.8 66678898.5 54318492.2 39636652 90093339.1 66645639.5 84548506.2 46825779.2 23748153.7 0 15598750.1 32806522.1 53521563.9 40099025.6 30187809.4 90432651.8 66188640.2 49964354.2 155997210.7 75132496.7 158983803.4 89851000.3 993.6787_41 C04102;C11050;C11051;C19874 1-Palmitoylglycerophosphocholine;1-Palmitoyl-sn-glycero-3-phosphocholine;25-Hydroxy-24-epi-brassinolide;26-Hydroxy-24-epi-brassinolide;26-Hydroxybrassinolide 2M+H;2M+H;2M+H;2M+H Multiple NA;NA;NA;NA 993.6787 41 2;2;2;2 994.681_41 20417703 22672280.2 16379096.8 32839694.9 10465997.3 12102313.5 10382859.9 18631254.6 12234131.9 19416766.1 28758041.1 9334969.1 7274254 14281492.2 8352011.9 16619382.5 11413234.4 12692085 14182404.9 16818944.2 14256685.2 7812798.9 6554075.5 10534312 14609483.6 31417264.6 25826220.8 10394015.1 11364267.4 16134578.3 13773888.4 22491356.4 9697127.3 14839677.1 13741083 12366796.9 10975600.5 12963590.2 20309627.4 20235775.9 11472436 17397348.5 11872733.3 15170228 17730404 13904244.6 19544633.2 9896131.8 37858126.5 32354097.3 37600897.8 26118480 33419850.8 33995293 13405829.4 17887267.6 12317929.3 13921031.9 7235729.4 8212629.7 12158114.4 12271415 21091470.7 13802405.1 14349549.7 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18017545.3 18155934.4 16811889.5 13373391.1 7604940.9 15524043.4 15514203.3 11057101.3 12654741.2 10150707.3 12385637.6 7565600.8 9431848 14343517.5 29475660.5 33742814.1 21641479.6 14902003.5 17347801.6 17160557.5 15076226.7 9252188.8 14378778.5 10966715.5 12298119.1 14741736.3 10736692.5 21755432.7 8221709.1 20060059.9 13057256.5 16825211 10325442.6 17351392.2 19316134.3 20182162.9 13785043.9 31906793.8 39072723 30718949.7 30450508.6 23869719 31976025.3 16117474.2 7245907.9 12609557.5 11671990.5 9810937.4 9508002.4 9626678.4 8502758.9 10829882.4 10373270.9 11259670.2 13929222.5 17541563.7 12613111.3 9533387.9 18096203.4 12013845 12167929.8 14696218.3 12675365.2 26857813.9 29127445.5 5846993.9 17272326.1 15535420.4 18398697.5 7095654.8 18258306.2 20558043.4 14989972 14641492.4 8082751.8 0 16491524.6 12217605 20562755.6 12892467.3 14715296.8 16343030.4 18979930.1 13643378.4 35548265.8 36460843.6 32232719.7 18864426.6 994.681_41 - - - - - 994.681 41 4 995.6133_25.5 1194592.5 3572419.5 0 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3672445.2 3758905.1 2096543.5 2936985.4 5812398.4 4151446 3941586 3846302.3 3875771.7 0 5066334 3887914.3 4915921.8 3726807.1 4011676.4 2824558.9 3422557.1 2379986.5 3747263.5 2923376.4 6010511.1 15719282.8 3622833 0 4046902.1 2936387 4374146.2 3653223.8 2916085.6 2803702.6 2573249 4718582 0 0 6627154.5 0 0 0 3941298.1 4336464.8 14948033.6 3806920 3817406.7 2619803.9 1885370.7 10287844.3 3865463.7 3003125.3 3114152.7 7800012.1 4196754.5 7121154.2 3610241.2 3632864.9 2464524.9 5552300 5535858.6 2377396.6 3348477.8 0 0 2800112 5358540.6 3143636.5 4706384.4 5251164.9 2863435.2 2617158.5 12719320.6 5305571 0 3071825.3 5161631.2 3917426.5 5017814.4 2982432.5 1463088.9 4761318.5 2911022.8 3574259.9 5604794.4 3816147.4 0 0 0 5370229.8 0 0 2855588.9 4829545 4006122.2 4430257.9 4813374.7 3243413.9 3617433.4 3245217.1 4656640.1 3056994.4 0 5704251.2 3016542.9 3167560.2 2719928.2 4164672.8 4539370.6 4481366.5 5021825.1 2750239.6 0 0 3257825.7 3490648.6 3370551.6 3465984.8 4114323.8 3044543.5 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15332010.2 2374083.1 996.3342_66.5 C11543 Cobalt-dihydro-precorrin 6;Cobalt-precorrin 6B M+ACN+H Unique NA 996.3342 66.5 4 996.6171_25.3 1253839.5 0 0 0 2769796.3 2192174.2 2075986 2283899.6 2159284.1 2970638.3 1545380.4 1690615.7 2272305.5 1895986.2 2335778.1 2371604.5 3174032 3115651.1 1845713.8 4116539.7 2452048 4506973.7 2732355.2 2720482.9 4670569.2 0 0 4778131.1 2782257.4 1671551 2637028.5 1986393 1270158.8 3694931.9 2832559 2153566.9 4089152.6 2229754.7 1453739.6 2419349.6 1095375.4 1831536.3 2081283.9 2405213.4 0 1157569 2224212.8 956313.2 0 0 0 0 0 0 2591186.1 2130924.1 2156258.9 3520396 1559805.1 2621719.4 3577032 2751428.4 2656055.7 2810795.8 2853101.9 4162312.4 629523 2641388.1 2559850.6 5101642.8 3844901.6 2571596.4 1620427.2 3359307.9 0 0 2071888 1098620.8 2737844.1 2854468.3 2988257 1688851 4418884.8 1308376 3101916.7 842316.4 2588775.2 1890667.7 2627370.5 2378191.9 1621530.7 1506904.1 2106646.8 3047286 1279480.1 2655798.2 2088568.6 0 0 0 0 0 0 1936772.6 4062479.3 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2788352.4 1803546.1 0 0 1164214.3 1972480.4 1271634.2 1511981.5 3916382.5 2827877.4 4919467.1 2095130.5 2490883.6 2839336.2 0 2806417.7 1349501.7 2190601.2 1826539.9 3442148.6 1740199.2 2217773.8 2331733 0 0 0 0 996.6171_25.3 C07909 Sirolimus;Rapamycin M+2ACN+H Unique NA 996.6171 25.3 4 996.8562_65.8 2589668.8 7979306.5 3400059.5 4139907.6 3802054.7 3532225.8 4269681.5 5008798.4 3255832.2 0 2019868.3 4865400.2 3762082 0 3328716 4613168.3 0 0 0 0 3799507.1 0 3416740.5 3417394.4 0 0 4607043.9 3852681.7 0 0 5741827.1 0 0 3761223.4 2950467.4 3655692 3612108.4 3904254.3 4479620.4 0 0 0 0 0 3380717.2 4652678 0 0 3625990.4 3639505 0 0 3596038.8 0 0 0 4121204.9 3184545 4795296.8 4634010.8 0 3655256.1 4534526.6 5467310.2 4441817.1 3148791.7 3463894.8 2619636.3 1974931.6 3893670.4 3100521.5 0 3658862 0 3579056.3 4713593.4 3579357.6 4792478.6 6021529.4 3685942.3 0 5538292.4 0 3938498.1 3882759.6 3275936.4 0 3529067.2 4469057.7 2154509.5 3862160.7 0 0 2936474.3 5548975 4411856 5047396.6 3412445.1 3007537.9 0 0 0 0 4155838.9 3389223 3881632.6 6243666.7 0 0 0 5272870.8 4364635.5 7356200.6 3370882.4 0 3825233 3745248.1 4133155.7 3184756.7 0 4502440.7 3472703 0 4384320.5 3321182.6 3567193.4 3825516.6 4457163.4 3109785.1 3128860.5 1996844.9 3350148.7 0 3442601.9 3867063.9 5192388.6 5255171.6 0 5088951.4 2910155.8 4741165.8 3223895.3 2923958.6 3101228.3 0 4270872.9 4183320.5 4011600.2 0 0 5157190.5 0 4247113.7 5022964.6 2944016.1 6307550 0 4105677.8 4052016.9 0 4598057.9 0 2962890.5 4956299.2 2462821 3746472.8 2716887.7 3349647.7 4303995.1 4929246.4 4784812.2 4620089.8 3599790.1 3419418.8 3513084.2 2950340.5 0 4733839.7 2386485.2 0 0 3453592.6 5149065.8 0 4795954.8 0 3790638.3 2321764.3 4718492.9 3155822.9 3173393.6 5978097.2 0 0 3548991.7 4066716.5 0 0 0 0 4445280.9 4791625 0 4824557 3859695.4 4877825.8 4493633.6 3820778.5 3356800.9 4162175.3 3581624.7 5132315.5 2738542.9 3884056.1 0 3863930.5 3820796.2 4005467.4 3616384.3 2453915.5 4484898.7 3757145.6 7801641.5 3748992.4 3683060.7 4282006.7 3785785.6 3670096.4 3430078 0 2882265.2 3405331.6 3898806.8 0 2432825.3 0 3174483.7 3977117.9 3340652 0 4123348.8 0 7102792.2 0 3478993.5 0 6132362 996.8562_65.8 - - - - - 996.8562 65.8 4 999.4747_27.5 0 0 0 0 5851768.4 0 4222674.3 0 4073078.2 7539997.7 0 2795292.7 3939290.1 7756578.9 3111852.5 0 4830105.6 11807946 0 2112908.9 1920089 5301416.7 4055840 0 7243535.4 0 0 0 2203168.1 5140369.1 6299788.6 0 0 4484685.6 5495899.2 0 0 0 0 10414275.1 1391794.5 2444181.5 8778911.4 0 2545344.8 0 0 0 0 0 0 0 0 0 4539961.7 4579985 3944186.6 0 3507575.1 0 0 4135536.6 4982487.5 3669754.8 4869451.5 3619057.3 4172864.4 4272615.9 4102815 4900250.2 0 0 3724994.9 2534374.1 0 0 15198766.5 4519775.2 6250033.7 4080273.2 5364641.7 3499656.6 3436089.1 0 3710680.7 3875186.5 6028620.4 3789668.9 0 0 0 4302500.5 3302245.8 3060232.3 0 4433667 4249098.1 0 0 17876240.6 0 0 0 6091321.7 2823529.4 4706006.3 6934263.8 4406240.9 61986.6 8043510.5 11284328.7 8349746.7 14081290.7 4438809 3204461.3 4021480.3 0 5598818.3 5316303.1 0 10819243.2 0 2702479.7 0 0 3902098 2159654.5 0 0 2127377.7 2068993.6 4426988 2265903.5 5889947.2 3666954.5 5536678.6 7355068.9 0 3374912.8 0 4239697.9 5728527 6633836.8 2401043.4 2664927.3 5188547.3 0 0 0 0 0 0 0 4761081.2 0 3140664.5 0 3362243.1 0 4222271 7812899.7 4650555.8 0 1816988 7730462.9 5457220.7 0 0 0 0 2127968.7 0 6818019.6 0 0 7487404.3 0 4382273.7 5602537.5 7075501.3 0 3708626.9 3241649.3 7943123.4 5643794.9 0 7800301 0 16860341.8 3578200.8 0 0 4757042.4 0 5056397.6 1980054.7 0 0 0 0 0 0 3546196.9 0 7271164.7 3859868.9 4173659 2692961.5 3655185.1 0 0 18466914 4037724.1 5517046.6 0 3667775.1 2909154.5 7723044.2 3030735.1 8878087.1 7794322.7 2771335.7 0 0 2767406.4 6359844.2 6568338.2 0 3658356.2 7327832 6805367.3 0 3109340.6 2779542 0 4215470.7 3092870.9 4623038.5 0 0 0 4295650.6 7004573.5 0 0 0 0 999.4747_27.5 C18213 Jamaicamide B 2M+Na Unique NA 999.4747 27.5 4 999.6401_40.2 4447289.2 0 3226512.9 2608079.8 4844844.5 0 4415488 4229934.5 0 0 0 4089714.2 2524366.1 0 3250259.4 0 0 2585926.8 5353798.2 0 0 0 4386522.9 0 4719969.2 5886513.7 4704328.8 10055643.7 0 0 1972036.4 7469369.5 0 0 0 0 0 3973614.9 4327739 3011938 0 0 3108096.2 0 0 0 3369460.2 0 2129110.9 7494091.7 8034383.7 0 0 0 6220061.3 6440215.6 5011128.3 0 2015212.4 2699289.4 5938353.2 5888074 7913151.3 4337383.3 7241588.5 2680378.4 0 2370496.9 2049995.9 2977269.1 6370790.7 4109888.4 0 0 0 7897594.3 1827527.4 0 3051620.4 2128949.9 0 3108712.9 4681890.6 2122416.9 0 0 0 4663565.2 5743879.7 3620041.6 0 0 5070104.2 0 1235187.7 4538625.2 3207890.3 5574380.2 4106974.3 7330633.8 2825363.8 5385317.9 8866947.9 3796726.6 2395010.6 3875635.8 2946827.3 3184486.7 3627776.1 3892647.6 2877839.6 0 2546314.9 0 0 0 0 0 3217913.2 0 3510335.8 6787212.1 7030906.9 7898208.3 0 3919110.3 0 4001502.6 0 2797002.3 4442617.8 0 0 6696392.7 3656479.8 0 2195151.4 0 0 4871448.1 0 0 3605275.4 0 0 0 0 0 0 0 7278323.9 0 5605483.9 0 0 0 3509587.3 2351289.6 2017432.7 3378926.9 0 0 0 0 0 0 5804527.3 2587631.2 0 3905555.5 0 0 0 2998301.8 1382212.8 0 6898999.1 4059563.5 0 6339564.3 0 0 2543337.9 0 3080243.3 3407964.9 5959466.6 0 0 0 3921474.6 3041557.5 0 3285933.8 5763123.6 4058453.5 9465620.4 0 0 0 6325447.2 2772632.1 0 2836653.3 0 5899865.2 0 2530819.6 0 0 0 3946410.8 6523284.9 4932028.4 2553054.4 0 0 5738392.3 0 0 0 0 4481998.6 0 0 0 0 3569668.5 1862810.7 0 0 6578942.7 0 1683193 0 0 0 0 0 0 5103974.1 5243530.3 0 7058694.8 647079.7 6666904.5 4164481.1 999.6401_40.2 - - - - - 999.6401 40.2 4 999.6755_40.2 0 3584540.3 1660115.6 1510922.4 0 0 0 0 4775828.8 5049144.5 6146418.5 3327485.3 0 3190945.5 0 3542120.9 0 0 0 3274931.6 2473029.6 6961998.1 0 2721816 6859024.3 5225274.1 1758648.9 0 5974584.5 4779466.4 0 5294444.9 5246726.5 5372639.6 4949355.1 6300359.6 2774955.2 0 0 0 4684140.6 3437727.2 0 0 4352587 3630765.9 3675614.2 3290207.4 1355040 0 0 3539404.4 4129919.3 3766228.3 0 0 3655696.8 4463568 0 0 5995086.2 0 0 0 0 0 0 0 3932269.4 5235013.7 0 0 4050736.1 3506240.9 5402244.1 2790679.5 0 3790637.2 0 0 7763515 0 0 0 0 5676025.2 4145481.7 0 0 0 6630311.5 6434495.9 0 3319237.4 0 0 0 1255421.8 1089142.3 3724733.5 2974709.2 2006156.4 6857497.5 0 4205041.8 3779377.1 0 0 4925061 5319591.9 0 0 0 4793237.6 3754188.3 3457719.3 2905251 3228151.8 0 3261670.1 0 4490662.5 0 2255283.9 2033949.2 0 9702688.2 0 3963220 0 0 2835404 4305491.2 0 0 2501679.1 0 0 3768565.9 0 4642003.5 2755057.1 5548794.2 4470751.6 0 0 4529168.4 3177383.1 3771277.5 6999818.8 2499058.2 0 0 3341470.5 2920166.3 4571022.8 6720540.7 0 0 0 4120744.9 3585217.4 0 0 3430443.5 4357777 3715996 0 7240983 3586239.5 3901358.4 4551699.7 3199416.5 2283866.3 1804230.8 4437361.7 0 0 3015144 0 5323447.9 3273807.7 0 4672262.2 0 0 7685882 0 3843597.1 3295175.3 0 0 0 0 0 0 0 0 3499032.7 4534552.8 2274702.3 2293676.6 5292665.2 0 3984966.9 0 0 8809633.6 5010974.6 0 0 0 5965668.9 0 0 2982117.8 4960537.8 2731357.9 4772685.9 4118530.8 4365941 0 4969831.7 2257225.7 0 4264522.7 4288258.6 0 0 4189285.1 2539057.4 3893772.9 2006143.5 0 0 3008448.6 6134561.6 4590242.6 0 2328337.9 0 0 4524005.7 1808915.4 2139222.6 2833710.8 0 999.6755_40.2 C15957 Thermozeaxanthin-15 M+2Na-H Unique NA 999.6755 40.2 4 999.8672_65.5 3794653.5 0 0 2031663.8 3149856.4 0 0 0 0 6393578.4 0 0 2677764.5 0 0 1814816.1 1976241.5 0 0 2039926.3 5048074.7 0 0 0 15899196.5 0 0 0 0 0 0 0 0 2598166.6 1938714.1 0 2474779 0 0 0 3859932.5 0 0 3030763.7 3110897.6 2414502 0 3578637.5 0 0 2981675.9 3584028.2 17604277.3 0 3223323.8 0 0 3617517.6 2888077 2365355.9 0 0 8934481.1 1740099.9 1859927.9 0 0 2648048 2949974.7 2923022.5 0 0 0 0 0 0 2713796 0 2574245.6 1857479.6 3881854.4 2502392 2262925.5 2048595.1 1612765.7 1912671.9 0 2465549.2 3201263.5 1954749 0 2162788.1 2362480.5 0 1998765.9 0 0 0 2277851.2 0 5583046.7 0 0 0 0 1437213.3 12952599.4 4365119.6 0 0 0 7977687.8 1795289 1993251.3 0 1773638.3 0 3758579.1 0 2778794.6 4043629.9 0 0 0 2317630.6 2936140.5 0 2867225.8 0 2605808.1 0 0 1283261.2 1310807.5 2881244.2 3056168.6 0 0 0 4307195.4 2366010.1 0 2410228 2126695.1 0 0 1777752.7 0 1002493.4 2475460.1 2486419.3 0 0 0 3680079.9 0 3919099.5 0 4464568 3758865.2 3020235.4 4028970.5 2670963.1 4465975.9 0 5073378.4 3634023.4 0 0 2097303.6 0 0 0 0 0 1819957.9 3404460.9 0 0 0 2329859.6 0 0 92852.6 0 0 0 4002243.4 0 3109385.6 4567749.4 0 2979713.5 0 0 0 0 0 681884.1 0 0 0 0 2124166.9 0 0 11693429.1 3517357.7 0 2176210.9 0 0 3495551.6 0 1171687.9 0 0 0 2952323.5 0 0 0 1775883.7 7860284.5 2977344.9 0 3434774.9 0 1849536.6 0 2846858.6 1297356.2 0 0 0 2043314.1 0 0 0 2341924.1 2405744.7 0 0 0 0 0 0 999.8672_65.5 - - - - - 999.8672 65.5 4 1000.4778_27.6 0 0 0 3571828.8 0 0 0 0 0 0 0 7390112.8 2327709 5695363.1 3940877.2 0 2562496.9 5567610.4 0 0 0 0 5123051.7 6455939 7981849.3 0 2277173.8 0 0 0 2210663 0 0 0 1934281.2 8799576.1 0 0 0 4435072.5 0 5509451.3 4171919.9 0 5676524.4 0 0 0 0 0 0 0 0 0 0 0 4004703 0 3137727.1 0 0 0 2577842 0 2442217.2 0 0 0 0 4290111.4 0 0 0 0 0 0 10547887.3 0 3935984.4 0 0 0 0 0 6405735.2 0 3996122.2 0 0 0 0 0 0 0 0 0 6481288 0 0 0 0 0 0 3834786.9 3898277.8 0 4396602.1 3771009.7 0 4849842.2 4588626.8 0 10026771.8 3693680.9 0 3323820.8 0 0 3529665.1 1732374.9 10435242.9 0 0 0 0 0 0 0 0 1524749.8 0 0 10302792.8 4848873.5 2208849.4 3948369.3 4001753.9 0 0 0 0 3750904.6 4454311.4 0 0 4967714.7 0 0 0 0 0 0 0 3865947.4 0 2532195.8 0 6777954.4 0 0 4804536.9 3393721.4 0 0 3454762 0 0 0 0 0 5255695.4 0 4221081.1 0 0 4899110.8 0 3798364.9 3793318.4 5073396.5 0 0 0 5761086.8 0 0 5227752.4 0 13272573.3 0 0 0 0 0 3961016 0 0 0 0 0 0 0 0 0 3787685.3 0 0 4425731.9 2669104.5 0 0 0 0 4293120 0 1617717.1 5063084.1 4098245.2 0 6742085.6 6447637.1 8618142.1 0 0 0 0 4641694.3 0 2153090 5102566 6464166.5 0 0 3494975.6 0 0 0 2422198.4 0 0 0 9359361.3 5776821.9 0 0 0 0 1000.4778_27.6 C15328;C20013 NN-Diethyl-2-4-6-methoxy-2-(4-methoxyphenyl)-1H-inden-3-ylphenoxyethanamine hydrochloride;Brevetoxin B1 2M+ACN+H;M+H-H2O Multiple NA;NA 1000.4778 27.6 4;4 1000.6456_40.5 0 0 0 8972484.3 0 0 1531287.7 2713846.3 0 4720707.8 0 0 1433899.7 0 1985597.7 3587581 0 8129840.8 0 16094027 0 4622328.6 6195049.7 6902299.5 2588266.3 0 0 3965787.5 0 0 0 4302032.6 0 0 0 5561759.7 0 3138123.5 1997736.7 0 0 2940268 4303062.9 2429685.7 2174444.2 0 1976158.8 6134517 0 0 0 0 0 0 2323509.9 4310540.4 0 4726612 0 1468537.2 3719519.4 3189714.9 4236486.3 1717025 4148378.6 0 2769550.7 0 5826051.2 0 2323957.6 4481697.6 0 0 0 0 0 3871619 2021117.9 0 12297403.8 0 0 2139279.2 0 0 0 910158.7 0 4103984.7 0 0 3643771.5 0 9079183.9 6827760.1 0 0 6935665.7 0 0 0 0 0 7753969 0 0 4112019.8 0 6715688.9 3753817.4 4203604.3 0 0 0 0 0 0 0 0 1849833.5 0 0 0 0 3128646.8 0 2314113.2 0 1208423 0 0 3556945.2 2228024.1 2468219.2 0 3830377.1 0 0 0 0 0 8394371.1 0 0 2532011.1 0 0 14144042.1 12815559.5 0 0 0 0 0 3557564.5 0 0 0 1890136.6 0 0 5063599.8 0 0 0 4385614.4 6880846.9 0 0 0 0 0 0 0 0 0 3782088 0 0 0 0 2467779.1 0 0 1633490.3 0 0 3113103.6 0 0 0 3897070.3 0 0 0 0 0 9777649.3 0 9726856.4 0 0 6737019.2 0 6929156.4 0 0 0 0 0 0 0 2822125.1 4524977.4 0 0 0 0 0 0 0 0 0 10488908.5 0 0 642943.7 0 0 0 0 0 0 0 0 0 0 0 0 1601911.8 2883004.1 0 8359761.9 0 0 2892391.2 1000.6456_40.5 - - - - - 1000.6456 40.5 4 1001.6004_25.4 0 0 0 0 2154368.2 280382.5 911562.5 0 0 0 0 0 1675743.8 0 1199046.2 0 0 0 0 3147205.4 0 0 0 1163109.3 2336766.7 0 0 0 0 0 1150575.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1965014.1 1656846.2 0 0 0 0 0 0 0 0 0 833521.7 0 0 0 0 0 0 0 0 0 0 2307414.4 0 702533.1 0 0 0 0 0 0 0 586274.3 0 0 808494.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 924392 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2052996.3 2968518.5 0 0 0 0 865921.3 3725398.1 0 0 0 2655247.6 0 1081935.4 0 0 0 0 0 0 0 0 0 1580459.8 0 527031 1110686.3 417230 1846815.6 2126889.7 3419642.3 959341 1450923.8 0 1421961.6 0 0 0 866746.8 0 1095686 0 0 0 0 0 0 1220650 1756125.3 0 0 0 0 4308780.1 0 0 0 0 0 0 0 1961195.4 2803958.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3045616.9 0 0 0 0 0 0 0 997593.6 0 0 0 0 0 0 0 0 0 0 0 0 1111072.9 568633.9 0 0 0 696479.4 0 0 0 0 0 0 0 0 0 0 0 0 0 1001.6004_25.4 C11758;C15687 Mupirocin;Borrelidin 2M+H;2M+Na Multiple InChIKey=MINDHVHHQZYEEK-HBBNESRFSA-N;NA 1001.6004 25.4 4;4 1001.6568_40.7 11814709.9 0 0 0 3684091.8 8058303.9 9079461.3 14582799.4 11877620 14651888.4 18834295.2 14446259.1 7919350.8 14517358.2 4817053.2 4896262.9 14140027.1 9531856.9 20936119.5 6796875.1 11304401.1 15129518.6 8638940.5 8146905.8 6385496.4 0 0 21597834.2 7402661.2 0 7279548.6 7542720.6 4421024.8 7765427.9 18004270.3 11977037.4 9988421.6 8090484.7 12366078.4 12290355.4 12339527.1 8169810.1 6951174.8 11668307.5 11295529.6 12816104.6 6394644.4 9140636.4 16639333.5 0 17489339.8 0 0 0 7428276 7566947.5 15237891.7 10151980.7 6787323.8 13713425.7 15046685.8 12764028.7 17215338 12600615 14642129.7 4669869.8 12418872.4 3678555.8 5804475.6 9182305.7 14340552.7 10602582.3 11734849 10621361.7 0 0 5034298.8 11598983.4 7795215 7105253.9 19878420.9 6992508.8 13587800.1 10440898.7 13171703.2 16140830 7046596.5 10362450.9 3575440.9 3301315.5 10475550.2 19784525.9 9656877 12541232.2 4166757.5 15028541.4 5929224.2 0 0 16187500.4 0 0 0 4040763.7 11115758.4 7880406.2 12171879.9 4778884.2 12793006.6 5384840.7 12381560.1 15564774.6 7683930.2 21405922 8169973.1 12138177.6 9808928.3 11322293.3 7430177.7 9474100.8 13908633.1 2694702.2 16932609.5 0 12473526.5 13338184.1 12502084.9 9870013.6 13097002.6 3708572.7 8066020.4 7787431.9 14670455.7 14934094.4 10684480 10274534.5 6064350.5 0 11019895 8405471 2627809.2 16303762.2 10871832.2 8153443.2 11037348.5 12880620.9 0 0 12961712.4 0 16782724.3 0 7238535.7 19192411.4 6065895.8 10315562.1 13160290.2 4610751.8 3659846.6 7119230.4 8303523.2 6847354.6 9017768.8 4299979.9 15894349.9 12006357.7 6379802 7362678.6 7508986.1 9372478.2 5095820.9 7073667.5 13167090.5 18710926.4 0 15023924.2 9899336 7910483.5 9932044.4 16236992.7 12708112 10236893.6 4912865.2 14601892.6 4364853.3 11718019 19323454.3 10035490.2 16227083 8782438.2 12786846.2 6034359.7 11396356.6 11521715 11435524.5 13967297.8 0 0 0 0 0 0 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15384336.9 13927561.7 16005644.3 15171217.6 15658776.4 15437196.1 15735364.6 13553672.8 12803251.8 13587324.8 14110129.3 14158274.7 12567566.5 13677013.5 13590433.9 14787480.5 14608615.3 14953220.2 16041993.6 15004436.2 5603964.5 16407842.4 14784229.5 13842398.3 15597381.3 13342361.7 13965221 11972349.2 15580866.6 13839191.5 13115438.1 13110485 13182085.5 1008.808_65.7 C09891;C09903 Oxolucidine B;Serratanine B;Spirolucidine 2M+ACN+H;2M+ACN+H Multiple NA;NA 1008.808 65.7 4;4 1009.3086_65.7 23906000.8 21740190.7 20965801.7 18864749.6 18100483.5 11713804.1 17412677.7 18546357.2 25626175 21733926 19059638.2 16886715.4 15463326.4 16327984.7 18886477.7 13285170.8 13666943.7 20306670.9 17994019.1 11480507.4 21247766.8 13703904.3 16897782.4 17569764.5 19408846.6 18020830.6 17202751.9 19597081.3 14680577.2 9008909.3 14716550.5 11280338.7 15681696.4 11505948.9 9822381.6 15679134.1 8849111.1 22496227.8 17499590.4 12087477.5 16087401.6 19225471.4 10941916.6 11217792.9 17938334.5 14125019.3 18537706.9 16383493 12271073.2 22909202 22002650.7 18966445.8 15025744.6 25659120.7 18735857.7 12406472.9 15034538.3 21133750.4 12930606.8 15472718.5 20793145.5 21929844.2 12935010.3 13991305.9 19647838.8 19951548.7 9349537.8 19115414.3 10100518.1 24361679.5 16408604.7 15806172.2 14184212.8 13946048.2 23741636.2 21470964.4 20991660.4 19085375.5 20450166.9 17241912.1 19437761.7 19526870.5 17445579 15923219.4 13109268.2 13928389.6 18322710.3 11183271.4 13847379.4 12685490 11107287.5 13611301.1 13182155.6 10953402.9 14740189 12267561.2 13634439.3 21041740.9 20596161.8 19730024.4 20008202.7 16562967.2 22957418.5 17538157.9 16291585.6 21945962.2 13578011.9 21055265.6 14518371.3 17726506.4 13375073.1 12129455.1 16980528.1 13385775.5 24127879.1 16072915.9 13712599.9 13206833.5 15261485.1 12610538.3 13873434.2 19403338.1 16177131.9 15358357.9 22259580.8 14147052.8 10519645.6 13115369.2 16930770.4 19607410.8 15734509.4 14619257.2 20104132.3 11724794 18223105.7 9790532.8 16521223.2 4212822.7 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6266848.7 7025527.9 7217755.3 8883879.1 5474380.6 4455260.4 4574023.3 2772751.3 7006450.4 10396309.4 7336663.9 8619606.8 8974452.3 9971751.8 7564076.7 9333313.4 10380071.9 7539222.1 8814593.6 9222342.4 9847108.7 8952842.8 7333069.4 8955194.7 7991976.5 8284824.4 8022306.2 7949137.2 5325387 6027060.5 9618827.2 7196121.6 9297994.7 9788153.8 6455171.9 9343526.5 9434719.9 7264573.6 6511529.1 7523850.5 0 5893149.3 8739602.8 8292052.2 9555726.9 9204324.6 8104227.2 8355403.4 6962200 4719251.9 4724913.8 4565868.2 5788940.4 1012.2795_56.1 C11257;C16334 Calcein AM;3-Oxo-OPC6-CoA M+NH4;M+H-H2O Multiple NA;InChIKey=ADGIRVMSHGGGHU-PNTCJFIWNA-N 1012.2795 56.1 4;4 1012.6408_30.3 10067621.4 0 0 0 12392867.3 0 6715231.3 3454720.9 1254022.8 2802833.4 972096.5 7222637.7 1124669.6 2102171.1 11276108.5 1318370.9 2368733.8 16605289.9 751714.9 6939523.4 1280570.3 2219590.4 2327932.1 942419.6 6758176.7 0 0 2039439.6 1955769.3 2471419.6 3395866.5 4341360.4 9787486.8 1802013.2 1401582.3 1653406.9 1600099.4 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3225033.2 7115813.7 1955691.6 11677508.5 0 402548.2 5938645.3 442623.3 9227871.5 1488278.3 1622643.7 14508610.4 0 0 692249.3 2679148 7452029.2 400823.1 2369499.5 0 0 8618614.6 628835.9 607940.2 2560420.9 12748103 184607.3 6575974.7 208315.6 0 447205.1 0 6861323.5 4487949.4 4985213.9 0 0 0 11952354.1 0 0 0 0 5897153.5 4021589 651555.2 8264197.8 10356722 85920.8 1361411.8 7043662.2 0 8925730.6 12634570.4 1277287.1 0 1128516.8 102580.7 6904601.3 160471.2 5038361.8 8766213.4 0 3895045.9 3527214.2 2852412.3 6512292.1 7375654.3 956182.9 507522.5 868943 263608.2 10460259.1 0 349441.7 944020.2 11108282.1 3821354 5599.1 7896376.8 0 481591.8 0 0 0 3008459.2 1012.6408_30.3 C20741 Novamethymycin 2M+ACN+H Unique NA 1012.6408 30.3 4 1013.655_41 54153480.2 38953376.4 52939079.5 68515902.1 33230500.8 45321281.3 48752638.4 50493914.4 42908293.9 60993052.4 51799305.9 46705296.3 33446725.8 39366322.4 50757426 24743036 27740972.9 32841319.8 59014536.5 44860827.8 54363446 35198250.2 30474380.3 21062741 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43518970 34855727.9 53761579 58338932.3 51855885.2 33755656.2 35972473.4 46579339.8 35300963.3 49796579.9 42027048.6 36799337.9 65807956.9 64100428.7 28629947.6 65369665.4 36952604.6 41303925.9 35014849.2 49860403.2 42406302.8 36052126.5 37293210.9 32478657.2 0 30989298.4 47287088.2 65590764.3 42831043.6 37767409.4 75817975.8 35639879.4 39961573 54364428.3 55842136.3 38006276.9 66721503.5 1013.655_41 C20009 Iriomoteolide 1a;Iriomoteolide-1a 2M+H Unique NA 1013.655 41 4 1014.1561_41.3 13119473.4 0 5836177.4 4597680 3297419.3 3654599 0 5082732.2 0 8395829.1 5678855.2 5733899.9 6441691.5 5260808 3102204.1 0 3539170.1 4810755.7 0 6460801.8 6534122.7 0 2874871.5 0 4955094 7829469.8 7944384.7 0 0 18781101.9 4769251.5 4596269 0 7130633.4 2171295.4 5373241.8 6247349.4 6914756.5 5157319.8 6803697.6 4057439.3 4076898.2 3438190.6 5023493.7 7326470.8 3443536.9 1905065.9 3276620.8 7327168.8 7314812.8 8774991.5 3624423.6 7871481.6 7002527.6 3298222.9 5973373.8 3995554.2 3883904.1 4329501.9 8321989.2 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18484310.1 23656648.6 15271171.4 16894445.9 8862422.8 13468717.5 14373810.7 16832508.8 13807398.5 17323568.5 14616662.6 10891156.4 17722739.2 13668103.3 16237256.9 13355230.3 9303705.6 8316145.8 8003155.3 7761517.9 8327748 10029795.4 16106228.1 15333153.6 16216418.2 16197790.3 15644690.6 15317475.6 16782029.4 19634079.8 14460978.7 19195750.5 15563616.5 15944867.1 12644625.4 16308414.1 12331415.4 11269318.3 16162386.7 11080962 17561138.7 14634723.9 10248726.2 16271204.6 7493382.8 24766219.4 12160759.7 16586683.9 14948844.5 10521024.9 12043200.1 15874112 16623621.5 12917797 15640630.8 16025889.4 0 11037341.4 16301442.7 15713610.4 12929249 16285191.5 12623608 16920638.8 22906987.9 15161050.2 14776923.3 11523641.1 5626680.4 13262155.7 3599804.7 14628015.7 16150701.5 18229392.2 16911404.5 15648855.1 13925562.8 13017179.1 15925053.1 15939816.2 11885598.6 16150204.3 13544029.6 16732284.8 17238926.4 11064638.2 17374693.4 15510031.4 13927194.5 15333359.2 16578918.6 17826664.6 11131751.8 7887849.8 18295015.2 15261193.3 19351078 17343271.1 18777157.8 16908817.9 14431537 12754708.8 17262862 13880917.6 15683808.9 17359787.4 12735599.5 16497176 13601602.5 7838750.4 10341662.5 10884184.7 15999139 14115607 14196350.4 15401943.2 15296915.8 7218814.3 7659495 9681974.4 9073059.1 14299599.3 15866822.2 14933705.4 18421829.8 16201490 15458591.9 17998049 18068569.8 15811070.5 15585674.1 17832888.8 18701037.6 16099734.3 18675831.6 18103358.9 17808682.7 15814129.4 14778420.2 15795686.3 18089879.3 10674009.4 9820865.5 10542619 17071853 17596426.4 15965576.2 12602037.2 17175018.9 13866933.2 13164952.4 15885717 14066478 0 9983202.5 12709755.3 15120016 16546759.2 11921841.4 15879590.9 16947251.7 14888230.8 7619677.9 8024855.7 6469413.6 16219037.7 1016.2733_56.1 C02555;C11407;C11421;C11934;C11948;C18429 Luciferyl sulfate;(3R)-3-Isopropenyl-6-oxoheptanoyl-CoA;(3S)-3-Isopropenyl-6-oxoheptanoyl-CoA;2-Hydroxy-4-isopropenylcyclohexane-1-carboxyl-CoA;26-Dimethyl-5-methylene-3-oxo-heptanoyl-CoA;Flucetosulfuron 2M+ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;M+2ACN+H;2M+ACN+H Multiple NA;NA;NA;NA;NA;NA 1016.2733 56.1 4;4;4;4;4;4 1016.6745_40.9 230836618.6 164145005.8 67202806.5 69477502.7 70303497.9 103645926.6 191611318.4 164156925.2 77704329.3 113855207.9 73897623.6 54207665.7 78910009.3 135185527.3 86602301.7 54650564.2 97668949.1 122926608.7 233370420.1 111924456.9 71430700.4 250623155.7 126315134.6 93043670.5 180098552.6 71871329.2 140812810.9 186258042.1 198723890.5 66859308.4 115214390.4 228652554.2 59116582.3 80284781.9 263853142.2 57569507.1 91175630.7 109215031.8 69805695.2 57481560.5 76090832.6 71289699.9 100491758.6 54183297 72572881.7 67045125.9 111119392.1 72248197.3 66337407.7 192763666.1 251249536.9 149297554.5 162341785.9 104962431.1 262823578.2 143160546.8 96533687.7 242536409.1 44179141.8 51452918 73400445.2 53026452.4 153611424.4 201132808.8 240770292.2 52852104.5 76258552.1 55133023.4 55645749.9 77738525.8 200868876.4 161786406.2 89221221.8 51198987.6 120624127.9 173098023.1 103029314.1 46812258.3 109497207.2 138934835.7 217168267 37485492.3 96126189.5 55846765.4 169420588.8 142339742.2 81615521.1 90765130 82042509.5 97631217.2 71509454.8 212740328.5 159995250.8 157047777.8 29148478.2 186122040.6 40685448.2 105307122.2 85185984.2 190109430.9 123752363.1 62234003.6 108920417.4 42652952.8 151560058.2 150908713.6 47190210.7 132569954.5 58660368.3 61389760.2 90310246.7 140120409.9 67781306.6 142752102.7 186497130.2 98579012.5 137035762 95339731.1 75123061 102810985.4 136088567.7 99827342.8 106698417.2 122820347.9 100271800.4 108039302.1 447982681.8 168403298.3 154769625.1 154033627.7 135917031.1 129047663 87211674.9 246199703.9 90110355.5 115082532.8 66508177.7 28569939.5 132280690.6 145641645.4 140996216.2 141797632.3 103510839.3 167102153.7 85788975.8 60294645.5 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1576879.3 15743329.8 1517539.2 8776355.4 0 0 0 0 0 8644379 7792490.5 0 0 0 2911607.8 317614.3 5163962.4 439554.9 3499472.9 0 0 0 0 0 0 0 3925559 4915919.8 0 0 8888595.4 7691048.5 6146549.1 6551083.5 1017.1791_40.8 - - - - - 1017.1791 40.8 4 1017.5926_24.5 148353.4 0 0 0 1414705.4 869796.5 397673.5 0 5297785.4 0 0 960909 1371695.8 8538540.4 1628530.3 0 5463477.4 4917929.6 0 5373484.1 1356991.3 0 4215059.3 1849175.5 1745689 0 0 0 0 1328943.1 1751834.6 2899602.2 63069.6 1923291.9 915389.9 221959.4 1009349.9 0 0 1442695.6 666127.9 2024226.4 0 1867022 953494.3 0 0 130405.7 0 0 0 478678.1 0 0 0 2146647 1256908.1 0 1037219.9 1128171.3 1220544.6 2407995.2 1231541.1 1191768.9 0 1351848.3 0 1683728.3 2574309.1 0 0 0 1114162.8 0 0 0 985650.7 1290916.6 0 2739777 0 1152379.9 0 0 2629220.6 1091543.9 1179116.3 1234762.2 2002959.5 1119080.4 0 0 974359.6 3336138.8 1622320 1309148.6 559660.6 0 13026619.9 0 0 0 13334817.7 1277420.8 1365527.1 0 1435374.8 1546299.3 0 1354107.6 3208631 1297926.7 1308283.1 0 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826783.5 0 747704.8 0 344454.8 618994.8 0 0 0 219953.1 366128.9 0 282189.8 735903 651827.7 1131995.4 410390.6 1158589.2 1170372.1 0 468867.2 582431.6 0 1143913.7 0 666067.2 882152.6 0 0 0 0 0 1018.5952_24.4 C13358 Hydrocortisone butyrate propionate;Hydrocortisone buteprate;Hydrocortisone probutate 2M+ACN+H Unique NA 1018.5952 24.4 4 1018.6914_40.3 111113432.2 116054826.3 130206883 135492186.6 36735654.4 51753101.7 55217864 98522469.6 94070286.9 86133964.6 66393275.8 74155684.4 51356844.5 110676267.5 60550911.2 64227209.5 34672042.1 61449187.4 95073639.7 78386825.3 60138520.6 122404598.2 57168324.2 36781931.3 80597804.5 160302204.7 143419988.8 87328891.8 104362034.1 96017489.5 45115737.1 101092473.2 52732103.6 42957361.3 115036060.5 49835150.1 53501118.3 57836821.8 98176449.9 67140900.5 79920483.6 74422863.1 68072907.6 81586427.7 87369102 78447193.9 54214781.3 74763479.2 152756416.5 147037655.5 160038828.2 101711370.4 127916714.8 143725731.2 93561663.4 97508443.7 70731065.8 89608834.5 32656474 35434099.9 106204598.5 72361350.7 89056408.1 79757080.6 120594535.5 53966806.8 119574061.1 34350394.8 25038305.8 37571754.6 62052385.7 71126256.9 50503085.2 101138347.2 134530652.4 140256337.3 67739446.2 61898971.1 110249913.3 42325609.1 133549984.7 55193557.1 102485919 41901917.2 85397816.1 92725424 75881570.8 73040386.8 67795640.9 49646992.3 100568989 114807353.6 66388371.4 84252958.6 39368757.9 68199365.9 57867827.1 129670619.9 150920144.8 128340894.5 133819898.1 118072342.4 141991459.2 50431470 79336642.9 99998677.6 39253483.6 90088880.5 76031681.2 65924683.9 57623227.3 89398290.2 41186862.5 75415276.1 63643641.3 111716050.1 46819943.6 41343491.7 108412494 66295968.2 96662031.9 52706941.9 93066490.1 174856344.9 49819749.6 80763902.6 120241479 76058517 62945254.4 61274929.1 52966409.3 61736430.2 63237260.7 80688383.8 66815573.1 94391152.9 67689392 32808244.7 55417284.1 91698167 66545287 104776927.5 86328363 78078060.2 85709154 105489129.2 149297201.6 166892143 134840547.2 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1019.7012_40.1 - - - - - 1019.7012 40.1 4 1020.2682_56 7681645.7 3739329.4 5060382 4702569.6 6271727.3 9850567.9 8855745.2 7475181.5 4414282.3 6313802.3 8180364.3 9401331.3 8482279.1 7889379.7 3338663.2 6832524.4 8171837.2 5702320.4 7357764.8 5682229.9 4363341.9 4752204.1 9037726.4 6695703.9 6865282.2 5461952.5 5583740.5 5034616.9 9138839.3 7923875.5 1747028.2 5350475.5 5705145.7 6453149.2 3236681.8 4342340 7730360.9 7280503.2 8926265.7 8645344.4 10649766.6 6263729.2 7047475.8 5764204.3 4156029.5 7512706.6 7929805 7661427.6 3915908.2 3045808.7 4040708.6 3141856.4 7083595.3 7268469.1 10058134.2 6245132.8 5697940.5 4429159.9 5058431.4 5282503.3 5235715.2 9176438.3 7249096.9 8712752.8 8348977 6028224.3 4367391.1 7021781.7 5533367.5 7414508.9 7707893.4 9775245.4 5737212.3 7326620 1164379.4 5060892.4 10396544.4 10406220.3 5171197.1 8374923 6089880.6 7454161.4 8361928.8 5185301.9 7642219.8 4504888.3 6794899.7 5888225.8 6129192.2 4633724.4 9501270.3 5626059.9 3323042.5 7998096 4419431.2 6861710.6 6814032.1 5484310.5 5387814.7 3396099.8 5015605.8 4724805.8 6596571.9 3095684.3 5345523.9 11480076.7 4308697.5 3795556.1 8533671.4 5848641.8 5767438 8808489.7 6292759.9 6740043.1 4266805.4 6233395.7 5233950.8 7388997.9 3820508 6187138.9 7169192.8 4329714.8 6653490.6 5640667 8571553.3 2671226 4510251.7 4070702.5 4366790.5 3915312.8 6556839.2 5159790 6232268.7 7532376.7 2605275 7970305.6 5331679.2 0 6776130.5 6898076.7 5646066 5478262.7 6298034 7541647.5 7571795.9 9459093.7 10149877.9 9877306.7 7479326.2 3152999.5 5630909.2 1988361.1 5896330.5 7551405.6 8159578 4876252.8 6749119.1 6831994.6 3499333.8 7353803 5688580.3 7201401 5900704.4 4630073.6 4737918 9057950.6 8551757.5 8317825.7 7232090 4007156.5 3165133.6 9230796.6 6943247.6 5414974.5 2967601.5 6421925.1 8445291.2 9974425.1 9001196.1 8758469.7 7139228.6 8532629.5 6005874.8 8544093.2 5759506.4 8299755.5 9244096.4 5235879.4 9113121.6 6101636.1 7342024.5 8630575.6 7672439.4 3922989.5 8563246.5 3391091.8 7720986 6985579.3 3595183.1 4427558 2738021.6 5263040 9359866.9 8119700.1 4975165 9976415.5 8590051.5 7777189.6 7423513.6 5158914.3 8934912 7674400.1 4908608.6 10068388.7 9174757.9 5310168.5 2633519.3 8323578.4 7846619.3 6203369.1 7248241.1 6156006 4816391 6007800 3971133.1 7012489.9 10068113.8 4457860.4 7703679.6 6149889.8 2452437 5853858.5 6450809.6 7351511.5 0 8747403.7 5824404.9 4475012.4 6913502 7744770.6 6931996.1 6715711.8 6168785.2 4030967.5 3926165.9 3263885.5 8959628.8 1020.2682_56 C05273;C06736;C06737 trans-Tetradec-2-enoyl-CoA;(2E)-Tetradecenoyl-CoA;(E)-11-Tetradecenoyl-CoA;(11E)-Tetradecenoyl-CoA;(Z)-11-Tetradecenoyl-CoA;(11Z)-Tetradecenoyl-CoA M+2Na-H;M+2Na-H;M+2Na-H Multiple InChIKey=MBCVYCOKMMMWLX-IKUURZALSA-N;NA;NA 1020.2682 56 4;4;4 1020.7069_40 87813086.4 172145657.7 122855318.5 181180322.8 66393625.3 39198332.7 66817005.6 65481047.5 60754894.2 73511096.8 45233882.2 62155096.1 58564444.7 57872058.8 43641564.7 75565800 67533096.6 23736851.1 67816693.7 86154859.7 64218028.9 56117030.8 58206469.3 41587875 72846051.1 206042759.4 241711383 50643383.9 74717744.6 74444048.6 82480234.5 73900660.7 88037267.8 67642660.9 82233406.1 94271592.9 38055444.4 84794953.8 87644023.3 87355092 53641664.7 66715800.5 37560514.7 100755412.3 68415905.4 58591960.1 72673288.4 57324660.7 192431499 209947991 204059724.4 167427719.3 155742039.3 229188622.4 44755019.6 84100497.7 65098340.7 50637139.5 40660266 44062062.5 101015670.6 54716798.7 81169795.2 53793271.4 94242339.9 54717371.1 120063192.4 51293900.3 37999021.6 46697510.1 55823020.4 51470337.4 57720293.5 64098966.7 173330608.4 223025086.8 69264075.5 48169635.3 102503839 64553887.4 91839144.7 61527765.9 115958972.1 33647019.9 76711082.5 67999984.5 65089608.9 77015829.3 42810094.6 46745198.7 77995356.3 73580240.5 62675737.8 61076330.4 26716110.1 78620573.9 71025628 160156593.5 209292491.6 160619539.7 133727421.8 191155765.2 202131952.5 55467033.8 66335416.7 73932646 64604387.4 73880817.6 74352461 66110697.4 63388748.5 48959056.9 50234382 69553700.5 56953240.8 69836641.9 39716035.9 42346104.7 90361477.3 54707779.5 101115856.1 51808161 75042313.2 207188769.1 63719917.7 123821380.5 106247217.6 72077654.6 42360290.9 56535351.7 48308462.5 67767906.6 76521237.2 56417924.8 46173662.8 65963823 78791069.4 25678654.7 57647633.6 58030469.9 59011361.8 75306338.4 114382951.5 83408956 61238978 142420211.6 227903028.9 227810876.1 190309910.4 178204538.1 207062377.5 155859431.9 63104065.7 60691948.2 44555516.5 79978652.9 53134308.1 44328890.3 27226965 83144763.9 78613974.1 64819246.4 62678996.9 33940929.8 72883818.5 86546717 59045953.3 34596506.5 39645726.6 68304465.8 52156275.6 43702830.5 52684933.8 215745720.5 165564659.2 87746435.9 71037905.7 76555184.5 98122056.5 83124942.8 46310049.4 66959676.7 44070036.7 64939959 88981600.7 49871375.5 101928156.7 38561534.2 112349642.9 81630846.1 78786517.1 46239561.1 77313573.8 63786045 83426512.6 83769583.4 204185654.3 234555374.1 185016243.3 162339236 210650451.9 215617755 64682797.1 27909887.5 58822797.3 64191848.7 53912827.4 77033094.2 51076239.2 37234642.3 64919876.1 65192226.6 75329458.8 94348570.3 77079523.2 56426604.7 37371626.7 67316425.4 66953847.9 58953714 81401585.1 57767149.2 182070468.8 193231279.3 28772813.4 77132586.3 84997386.3 74126941.1 27942556.6 100284731.2 59158806.2 84123404.1 66174367 31298249.7 0 56038408.4 48443865.6 69434904.8 64892315.5 78172647.6 83343682.2 97847114.7 43352229 172937109.7 203446955.1 163483167.6 118591394.1 1020.7069_40 - - - - - 1020.7069 40 4 1021.7098_40.1 37185354.1 54947500.6 58859996.3 67559320.4 14821240.7 18597836.2 17304019.4 28669381.1 17513600.3 24152147.7 32426044 26220318.9 16832622.5 21528157.8 14592511.3 30727733.1 18710165.3 18076172.8 12821976 20725280.7 14415300.6 18580409.3 26667001.7 10733950.4 36937951.2 70997025.3 56694232 14649919.9 12010976.5 33224485.6 19342394.7 32977466.5 27604705.1 18298504.8 26551357.7 20015031.5 15254319.7 21375803.6 21188895.2 25544945.9 22223027.7 19561068.1 11236445.2 29144144.2 26172720.3 13575176.9 23692072.2 28940264.5 65649598 59932644.1 66730647 64119568.5 70303858.5 60632974.7 24072877.3 26840419.6 16699653.2 11374474.5 12188304.6 10038306.5 28854039.8 20598172.7 26362344.9 17842096.2 21442126.1 19583363.8 22391837.9 16378555.1 10835908.3 17718956 25558794.3 17341414.9 19368944.7 20805783.9 51258242.3 66415312.7 21012654.3 21972486.9 38882206.6 20976215 23362300.4 21724787.6 26053149.5 14270468.5 15995151.8 28129547.8 25874026.2 18563476.6 24009154.8 17844184.9 27585739.1 30277898 13872682.7 22811737.9 13528126.7 31654484.1 23504687.1 50664607.7 70472740.8 65935414.6 58876854.5 69790591.7 59402602.7 14278929.2 22831327.2 22520742.4 22260854.1 27764408.1 18604801.3 16381209.2 10778061.6 10977186.2 18532745.8 23441050.7 20992125.2 19988903.6 11644670.9 18469576.7 34337577.9 18240709 34535357.3 14754527.6 29498394.5 64230477.9 20130448.3 28308914.1 33162507.2 21016953.1 18257671 24042783.2 15642712.4 21693538.5 20501168.9 15352893.5 27583768.7 21025954.8 18915979.6 0 23379569.7 20581251.7 25984533.7 19763634.4 28838443.2 27292198 19895025.2 46292752.7 58544047.2 78599494.5 65141365.7 73062944.6 60989650 63034046.5 16368643.5 23322958.3 13279308.8 21390571.7 18609792.7 14061158.2 11958661.5 27546033 25342112.8 22986409.7 23570953.2 25688013.7 18522963.2 18217453 13682063.3 22390753.6 15312675.6 20954125.7 17495769.3 12650294.7 18141068.7 48955884.3 62377339 24602030 23206611.4 29365609.5 38205832.5 23013513.2 16040192.1 19134158 16919676.2 24294339.9 24220185.1 16665600.8 30368001.1 14152420.2 38507794.7 24573086.3 21373678.6 15706573.1 28253847 32131490.6 24519943.6 26428641.1 78522026.9 62204002.6 58759933.6 54445118.2 71231167 71743405.4 25696978.2 12717924.5 14323140.4 22445035.6 17677347.1 25469142.3 17724006.9 10502111.6 22742843.4 20011113.2 24451293 28400903.6 25279746.8 23204370.9 19271313.3 18938653.7 25099506.1 21835604 28755208.5 20016677.8 67111152.4 57420529.9 10913372.8 25742749.2 26901955.5 29377714.9 9061819.4 28573061.6 13245891.9 22008035.6 23169680.1 10248124 0 14652152.3 14186665.5 22340265.1 19598681.8 29567920.6 29141235.1 26978825.4 21143272.3 52111379.8 66978999.9 58363128.8 29713550.3 1021.7098_40.1 - - - - - 1021.7098 40.1 4 1022.1423_41.7 6274563.7 3673229.3 4709892.2 5074603.7 0 0 5109149.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5461145.9 3657028.5 0 4516225.3 8245503.8 0 0 0 3069895.5 0 0 0 6325679 0 16601634.9 0 0 0 0 0 0 0 2316530.3 4199559.9 5037490.6 6202959.5 7005532.6 7493727.8 7977157.2 0 0 6311763.2 1507217.7 10844572.9 0 0 7828635.4 6744487.5 2570059.2 0 2883867.7 0 1327125.5 0 0 0 0 0 0 6546761.1 8094678.7 0 1720211.2 0 0 0 0 0 0 0 1447172.9 0 0 2243879.4 3723180.5 776689.1 0 0 0 0 0 4145077.9 7235674.2 4528423.1 8639416.8 9549983.3 4064426.7 4791464.1 0 4586630 4744248.5 4672599.8 7040087.3 12627052.1 2707532.9 0 0 0 0 0 0 4937824.1 0 0 0 0 0 10504207.5 4681118.3 2895236.4 0 7215698.6 3720280.1 0 0 0 0 0 0 0 0 3348306.7 1878199.6 0 3752124.2 0 0 17456647 0 0 3423462 4055552.7 5556064.5 4657444 8637707.6 3209734.3 2694666.7 0 5415176.5 0 9886573 7323062.2 0 0 0 3900223.3 0 0 0 0 0 1925623.9 5178281.3 0 0 0 0 0 5578387.8 3698360.3 11291983.8 14507621.6 0 3380165 4802578.4 0 3437290.2 0 0 0 0 0 7915919.7 3613958.8 0 0 0 0 1425438.5 1667732.2 0 6799465.3 6517683.3 5915217 5778563.9 4131022.2 3789640.2 7287718.2 0 0 0 11633742.7 5301667.2 0 10669180.4 0 0 0 0 3830956.6 0 0 0 9428567.5 8319240.6 0 0 5529398.5 5398644.7 0 0 0 7544869.5 0 1093941.7 8470468.3 2330441.8 6340639.2 10199781.1 0 0 0 0 0 0 0 0 0 5327937.9 5390413.8 6964532.3 4519627.2 1022.1423_41.7 - - - - - 1022.1423 41.7 4 1022.2659_56 6860987.8 3177747 3727095 5138871.8 5427414.2 5182068.3 0 7230569.6 9003511.2 7849860 7053065.5 7635703.9 6116336.8 7678464.4 5732815.6 8220548 5958656.4 8194832.4 4589336.5 0 5189244.5 0 0 6407113 0 3911603 4463952.3 6882067.3 6878470.3 9106774.7 4487725.9 4968365.5 4576084 5067666.8 6080386.1 7583407.7 6216947.4 8296206.2 8424990 6493471.2 8809211.7 6682442.8 5451127.6 7236312 6374987.4 9790456.1 5529978.6 7433887.4 3535284.2 2804496.8 0 0 3759840.6 5659472.5 6980477.5 5771242.3 7389040.5 6817372.7 5799704.6 7611130 8350295.2 8969479.2 8691206.6 7579707.5 8259407.9 8315426.5 5254173.7 3807013.9 8929616.5 8273384.3 7352205.1 6401307.6 4379500 5006561.1 5091977.9 5272478.9 6267394.7 6567307.9 4413868.3 8696357.3 4506572.7 7055565.9 10534587.3 7125058.7 7496623.9 7286165.5 7112129.7 0 7233914 5761407.7 8881335 4305878.3 5691423.5 5860063.5 4852864.6 7127803.8 0 4300128.9 0 3030928.1 3231941.1 4309175.1 3953143 6152990.5 7608865.8 5795208.7 5541064.6 7348430.2 8031433.4 8499692.1 5409603.7 5281943.2 8587549 7129199.5 8273286.6 4666385.4 0 6448216.1 7178512.7 7635835.1 6612694.9 6561910.7 7766337.7 4246927.9 7662122.6 7142717 11663696.9 7113762.5 7104256.6 6726209.5 5109839.2 7114602.4 5044581.9 8167327.7 6854651.1 7866557.6 5785845.2 0 7394962.7 5287195.9 0 0 7208395.8 3980689.6 5812275.1 10136115.8 3759517 6247013.6 5123152.3 4256840.5 5556762.3 0 5399834.5 5274552.6 7443432.3 7736279.8 7126693.9 4807362.9 3999018.8 8385162.1 6522638.2 5377185.8 4761767.9 8178685.8 3970083.7 10518862.4 5564539.9 6139692.5 4865524.1 7622942.5 7741797.7 6499453 0 0 3369184.9 8116933.9 8586153.9 8755091.5 8253675 0 7924591.1 7528602.8 4637447.3 7890160.1 6985847.3 7997979.8 7941443 3347496.1 4355802.1 6700678.1 5028135.5 5529976.3 6618938.3 5344522.1 7600768.2 7530810.2 5290268.7 0 3624666.2 3953097 4441923.4 2224591.8 7832825.7 8903009.7 8471984.2 4820823.1 8663239.5 8234929.3 8414779.8 8194128.9 8382610.1 5228254.1 4204131.7 8550182.2 0 9150002.4 5904596.6 7539488.2 7062851.2 6241066.7 7488727.3 7718427.4 4971333.4 5195395.7 6223000.8 7178240.1 6769945.6 6422526.3 6999593.4 7628912.3 7677184.7 6104414.6 5781229.5 6831819.4 0 3615973.5 7158878 5316851.4 7176270.2 7558617.4 7360264.1 3832580.7 6793284.8 4516424.2 4144053.7 3343168.5 5188451.3 1022.2659_56 - - - - - 1022.2659 56 4 1022.3072_55.9 17096836.8 0 6070606.7 5914359.9 4584628.9 0 9188929.1 0 0 0 0 0 4782114.9 7995853.5 4970548.5 8377417.6 4532230.6 0 5536592.8 7496406 0 0 6071753.7 0 7046061.6 3762732.8 0 6978106.8 0 0 3161390.8 5443701.9 3268842.5 3399977.4 7034147.3 0 3649028 0 0 0 7982518.8 0 4901242.4 0 6307021.7 7535061.6 5123688.1 0 3702479.6 3657588.9 4305771.4 3950542 0 0 0 4853411.8 0 0 5983991.6 7375913 0 0 0 8150915.3 8132540.9 0 5334251.4 926067.9 0 0 8986040.9 0 4845842.3 5228236.1 0 0 0 0 3146724.5 0 4620175.8 0 0 8684373.4 0 0 0 8091602 0 0 11128270.7 4306127.5 0 0 0 9586726.9 6353592.5 5112965.6 3711116 0 0 0 0 0 0 3654759.6 4397868.6 7431381.4 0 0 0 5607599.7 0 8544235.5 0 0 7821822 10206787.5 0 0 0 5562124.2 11061900.9 0 0 7695135.6 0 0 0 9002838.9 4087712.8 6402190.3 4612541.4 7287856.5 8848216 0 3325446.6 0 0 3398798.7 5040802.4 7783129.3 0 3475518.4 0 0 3908888.7 6216987.5 6670217.3 0 0 0 0 0 7209152.6 0 0 0 3503145.7 0 0 4033020.3 1688431.5 0 1967643.4 0 6725173.8 6725623.5 5398004.1 0 0 6899189.9 8998503.9 7565022.8 0 8628011.3 8731994.2 0 0 0 10762349.8 0 4359039.2 0 0 0 0 4758975.7 1341982.6 0 0 6137089.6 0 5673582.4 6971442.8 0 4457072.7 0 0 0 0 2393987.7 0 0 0 1784723.9 0 0 0 0 0 5836117.4 4953512 0 0 13855818.4 0 0 0 4209302.1 6559216.6 6908434.2 6761653.8 0 6799140.3 7104081.8 0 5572848.9 7762710.1 9219891.7 6826350.6 6366170.5 0 7294291.6 0 1214439.7 0 6879246 7430847.1 7948078.3 0 3148451.6 7656636.6 0 0 0 0 1022.3072_55.9 C20588 Tetrabromophenol blue M+2Na-H Unique NA 1022.3072 55.9 4 1022.6452_41.5 3353801.5 0 8087372.9 0 0 0 0 0 6966839.8 0 0 0 2396280.7 0 3075781.4 0 0 0 0 0 0 0 0 0 0 0 4816331.3 3947441 0 0 0 0 0 4326930.9 0 0 0 0 0 0 0 0 0 0 6987971.9 0 0 0 0 0 0 4847987.5 18374003 0 0 3619682 0 0 0 0 0 0 0 0 0 2981200.2 0 0 0 0 0 0 0 0 0 4547960 0 0 0 0 0 0 0 0 0 3369697.3 0 0 0 0 0 0 0 0 0 0 0 5920291.4 4772746.3 3604382.1 0 0 0 0 0 0 2042917.4 5443086.5 0 0 0 0 0 1395363.2 0 0 0 0 0 0 0 0 0 0 0 0 8936348.5 0 0 0 0 0 4627862.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4893429.8 6268492.7 0 0 0 0 2088479.1 0 0 0 0 0 0 0 0 0 0 2459261 0 0 0 0 0 0 0 0 15349344.7 3822864.9 0 0 0 2397571.1 0 0 11184944.5 0 0 0 0 0 0 3553069.7 0 0 0 0 0 0 0 5445181 0 5867844.4 6745681.4 0 0 2343669.8 0 0 0 0 0 0 3317698.9 0 0 0 0 0 0 0 0 0 0 0 0 8231684.2 0 0 0 0 0 0 0 0 7993272.8 0 0 0 0 5555157.7 2359615.8 0 0 0 0 0 0 5733491.8 7114151.2 0 1022.6452_41.5 - - - - - 1022.6452 41.5 4 1022.7119_40.4 8185238.5 19346841.7 16066069.3 13393064.6 4522312.6 4614161.4 6209433.8 9042725.6 6079405.1 4658903 6611939.3 7023001 5010236.1 4572924.5 4129374.7 7552579.5 5551370.8 3311717.5 4355437.2 10123377.9 6693949.7 4013092.1 6497500.6 3546280 8927511 18878416.5 17693554.4 4431252.2 5734101.4 5489979.6 4255929 9985826.7 7012772.1 3555097.5 7769491.5 5169865.9 3398564.9 6735280 7903029.5 6943636.5 6556875.2 6721869.7 5287437.3 6446570.8 5354954.7 4885956.3 7879354.8 6509706.1 18987847 17642008.7 20412432.1 10948786.2 17210215.5 23239987.4 6329090.2 5754429.2 4339761.5 4488705.2 3360115.1 0 7341528.1 4726585.5 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6484685.8 4961682.5 5723317.5 5849188.7 6283488.1 3717733.4 3793320.8 3852446 3519988.8 3292271 4551468 3572003.9 7189893.7 7160506.9 4381312.8 7386392 5674408.9 6636073.3 6964591 5881610.7 4716652.1 4701454.3 6622609.1 7890883.1 5371817.1 4704435 6596083.9 5760191.7 6485789 3780565 7900902.7 5469005.1 3846360.7 7068269.6 5705818.9 9632038 5312802.6 6528461.2 6874872.7 5047786.7 6486204 7657155.3 6132590 6519361.8 4987012 6924763.8 0 6265666.1 4566729.8 7316956.8 7151764.9 6102554.5 4228483.5 6773664.9 7633392.8 6373222.6 6842580.1 5973303.8 2861504.5 6169419.6 2515038.7 4963280.2 6242374.2 6497686.6 4863341 7121863 5321057.7 5098807.2 6363085.2 5961409.9 6992499.2 6140361.4 6184627 4908665.9 5342460.4 6884441.4 6750380.4 6634060.1 6373518 7254401.8 7786894 6218684.7 3849134.3 3129279.8 6729458.5 6095484.9 6840129.5 6111062.9 8016064.4 8436561.9 5979355.6 3923670.4 4276981.6 6540409.6 6893059.7 5868320 6636869.8 6725705.4 6801665.3 5642192.4 6761594.4 5016621.4 5458367.9 7494878.2 6912856.3 5585755.8 6711916.2 3931419.7 3636568.4 4562539.7 4144061.9 4502530.2 7051731 7222633.5 6449824.6 7494982.8 7647899.2 5868900.3 5997035.3 7361925.2 7782260.2 6279557.9 6553165.1 6997867 8196194.7 6987765.2 7215788.3 6404157.5 7558029.6 7124649 7274607.6 4782161.3 3842353.2 4289168.3 7252067.5 7450708.5 6660296.6 5492575.5 5618450.1 4861571.8 5117478.3 5189778.1 6373440.7 0 6566449.3 6972252.8 6899582.1 5210411.4 5702737.5 6336507.1 7107223.4 5293987.7 4169402.8 3853053.7 3029098.1 5517754.7 1024.3053_55.9 C16328;C16329 trans-2-Enoyl-OPC8-CoA;3-Hydroxy-OPC8-CoA M+H-H2O;M+H-2H2O Multiple InChIKey=WDBPMRZYBZCIQE-GQHYLMBESA-N;NA 1024.3053 55.9 4;4 1025.6548_41.1 5951699.8 2932019.6 8655428.4 8936072.5 7094651.5 11163240.2 5613744.7 10708866.7 7750200.3 13200185.3 8494055.1 10423370.9 7427565.5 9519104.1 10985337.2 8137066.1 3395516.2 5742200.4 10789841.5 11879647.2 9115517.1 6330668.5 5271666.6 6561547.4 13372996.2 6939285.6 8851295.3 7429765.9 7341859.4 11224918.6 6320210.2 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5247146.6 9968052.7 7586322.1 9169707.2 5905153.3 7208645.4 8134914 6286254.5 8048556 5239476.5 5722409.4 10895458.4 10900709.8 3510762.9 9640982.9 5478037.7 10581196.1 5251323.6 11004396 8128857.4 8111779.8 5849655.9 4526343.4 0 5820551.7 11752045.2 8801702.2 7631358 10424063.3 11429245.4 6815552.3 6623108.7 9635273.6 8789127.2 5051895.8 14470614.5 1028.171_41 C14117 Naphthyl-2-methylene-succinyl-CoA M+Na Unique NA 1028.171 41 4 1028.2988_56.1 3326868.9 0 3564667.1 6136436.4 5111907.1 5170361 6187095.1 4909483.8 4967879.6 5007011.3 6567257.7 3223564.4 4257842.3 5593783 3544508.6 3351172.8 5822060.1 5893038.7 4818156 6262252.7 4825042 3694602.1 5859150.3 5186715.2 6845062.7 6621815.6 5707169.8 6127340.8 5121617 6078091.6 4013814.5 5578687.9 4517926.5 3434267.8 4027333.5 3250570.1 6206451.6 5089852.5 4493809.7 5137958.2 4576883.7 6348016 3507276.4 4798447.3 5424659.3 6024378.5 5382411 4119601 6365515.1 4168146.6 5931833.7 0 7203500.1 7793702.5 5190556.8 5399497.2 5615623.6 5387808.5 6142043.6 5579616.1 6192214.3 6687312 4642444.6 5170234.1 5635469.9 5261057.9 3792527.8 5157876.3 6315932.5 5934824.3 5249588.9 5381082.5 4745668.8 3832856.8 6852800 7171727.3 3912052.7 4353981 3585237.6 5776000.5 4590502.2 4849113.3 4935282.8 5159824 5184532.6 2576736.3 5138738 4662966.6 5746889.9 4081090.3 4300672 3693044.8 5318791.8 4726227.2 5116859.6 4915007.8 4554857.6 3553391.3 4934342.1 5726450.8 4808300.6 5608942.7 5343020.2 5468201.6 4841539 4072151.7 5016658 5488574.6 4856466.7 5386471 4602620.1 4798170.3 5272635 5360401.8 4533667.1 3439530.8 5481093.7 4702469.8 4179455.3 3828382 5080294 5436215.5 3807061 5326682.8 5343154.2 4971222.3 7829849.2 4797128.3 4467007.2 4191580.1 4460121.6 5143567.4 4538156 5609184.6 5373030.6 5506089.1 4805667.8 0 4790060.9 4456102.2 4508722.3 3567804.1 5511553.1 3849159.3 5894612.7 6291771.8 8834710.8 7523950.8 7903116.2 6399608.7 6812845.3 3270139.6 5650152.5 4669112.3 4776046.5 4474327.5 4783589.3 4503051 4760119 6061087.4 5076666.5 5163696.5 4792153.6 5624110.1 6537265.8 3375419.5 5066823.6 4907368.8 5703406.6 4371083.2 4817650.5 4579727.2 5138248.4 8574884 0 6026709.3 4314084 5465637.7 4401626.6 4737292.2 5666834.2 3666536 5128603.7 5447982.7 3669837.7 4542131.4 5271969.5 4864201.2 5062598.1 5278598.8 4786076.9 4041516.4 3950627.6 4670215 5220855.7 3930683.9 7501932.1 7449957 5513412.3 6271449.2 4611506.1 5724106.5 5443167.4 7072971 5844201 5552967.8 5939026.6 6040843.3 5673868.3 5454635.5 5657243.9 6467919.1 6481159.5 4415810.6 5891335 6027541.4 5422778.3 3927451.4 5139201.2 5947097.6 5133596.3 6031448.5 4645575.6 6509727.6 5197717.4 5604194.4 2637326.4 4672099.1 4648118.7 4891403.9 3692650.8 5110138.5 4462508.4 4547335.6 0 2785702.3 5102656.7 4379224.1 3273313.9 4818190.3 4968287.8 6518505.6 3619050.5 5141624.8 3387392.3 5430519.9 3670790.4 1028.2988_56.1 C11541;C12140 Cobalt-precorrin 5;Malvidin 3-O-glucoside;Enin;Malvidin-3-glucoside M+ACN+Na;2M+ACN+H Multiple NA;InChIKey=PXUQTDZNOHRWLI-OXUVVOBNSA-O 1028.2988 56.1 4;4 1028.6752_40.8 5959826.3 17902288 12867589.7 13318049.3 4736814.7 7260734.5 7640161.5 10958251.4 6726792.2 11264839.4 8680109.4 8880986.4 6745348.4 7302977 7632724.7 5481680.9 2719608.3 6760690.6 11791194.8 10116210.2 5766146 6690581.1 8519331.2 5297312.1 9742595.8 13507305.6 11713179.2 8983024.2 8260091.2 8039267.2 4831796.6 6540213.9 10090927.9 5334489.9 7421906.9 9113528.7 4968401.4 9609254 9973220.9 10290450.2 9618072 8689409.1 6973810.8 8729022.6 11481066.1 9817004 6693260.7 7203223.8 14236016.3 9363263.2 8410885.7 6198946.1 13648810.8 13763849.9 10056340 10186137.3 7956416.4 10425291.6 3749740.6 4067870 8898189.9 10058432.5 8058126.9 10104774.3 13340586 7687095 11918150.5 3200033.4 4461912.6 6716622.7 11442781.3 8639852 6824782.7 6835439.5 12729870.5 11338986.5 8440479.6 6965809.1 9913384.6 6858847.5 13056149 6333184.5 8866285.6 5130255.2 8168730.9 8404711.4 7209602.8 8719888.8 6522947.3 5115090.5 9561017.6 11781798.2 7881022.4 5177175.9 5483687.2 9864618.9 9753771.4 12403513.6 12349036.4 7697776 5209722.8 17982573.2 13182638.5 5000472.8 10519980.4 11599724.2 8422820.8 9820203.9 7041801.5 8784409.5 7653998.5 7796947.7 8189869.6 11508109.7 6901161.6 7855132.2 7841673 7487584.9 5790742.6 4563064.5 10972244.3 9791009.1 8296753 10367313.1 9011728.6 5989442.6 14406188.2 7102601.3 7233853.4 8711444.3 8952097 7585868.1 11518189.7 11667395.3 7903985.8 5681726.8 6929487.3 0 6904016 8458195.5 6138478.9 5644098.4 9371169 9481606.3 4918560.2 10667946 14021525.6 13640114.6 0 4835679.1 10946417.6 14750050.4 4534111.3 7423417.7 7110822.5 4531940.3 6656510 4919556.8 4394885 10291397.8 8061228.1 7829045.4 7778725.3 7449251 12133220.6 10127564.9 4632684.7 5163265 10388990.7 6307874.2 5938675 8895613.5 9877954.8 10429801.2 17688244.2 10453379.2 9109110.4 12512343.5 11552089.2 8328930.7 7061682.7 10784968.2 5863167.7 6524316.7 8785388.7 7873309.7 10762855.5 9207322.6 11913866.7 7728140 8336520.1 6936063.9 9643253.3 7086584 10114880.7 7879775.3 10575526.4 14377277.5 9016093.4 7355630.4 19073265.7 11354445.7 8956803.7 4929633 9594877 11521716.8 6127870.2 7882257.2 7481410.8 5389418.7 7502247.5 7506176.4 10052913.4 8147812.4 9403594 4881649 7325050.8 6442799.4 7594889.7 9032748.4 7623822.7 6678185.3 12908864 12412323.4 4740019.7 10231573.6 10156094.2 9773081.4 5279974.9 8691273.1 7765574.8 10039730.2 7404572.3 4811214.4 0 6933557.5 10866074.1 10926627.8 7078939.5 6575940.9 14449893.3 7553916.1 6972794 0 14330320.4 8730688 11203835.6 1028.6752_40.8 C12065 Tiamulin 2M+ACN+H Unique NA 1028.6752 40.8 4 1029.1787_40.8 5144378.5 5792086.7 7081470.8 8299772.3 3119130.7 3849069.5 5271475.7 5028319.7 4271542.8 5590096.1 3945706.5 3897452.9 4658247.9 0 4755663.5 5495427.4 2398703.6 3063270.4 6991157.1 5773110.8 3649753.7 4126834.8 3050578 2502106.6 5255175.6 8230509.9 8771259.1 0 5230311.2 0 3307120.5 4343621.9 6348002.6 3388755.4 0 4254874.9 3834599.4 5210453 5421777.4 7911369.4 5729871.7 3944637.6 4627104.7 3850254.9 7493111.3 5245486.8 3283939.8 4070760.3 7198780.2 8011043.8 6415980 5592832.7 8653967 8549671.6 5753690.5 5252274.2 3717925.7 4427896.6 0 2881090 7113154.8 5107458.1 5429093.3 4816825 5826014.9 5116285.6 4979138.5 3870253.6 2877331.3 5190043.9 4964038.3 4898982.8 4071142 3637896.7 8309059.5 8492382.5 4612194.8 4764461 5952455.6 3929445.4 5218824.4 4166681.6 5962317.8 2687110.5 4440499.3 4641352.9 4500751.4 7243655.9 3271906.4 3046019.1 4059081.7 6184584.7 3281625.8 3156748.1 1481537.8 5496763.5 5391737.6 7345168.5 7826171.4 5353728.6 0 8351355 6823093.5 2887443.5 6600355.9 6525808.1 5388235.8 4909465.3 3797915.4 4598896.5 3951711.5 5848794.9 5216343.6 6381937 3082625.4 3375425.5 4195443.2 3605662.6 5799554 3660856.8 5078453.3 5306126.1 4472701.7 7895423.8 5616435 5950546.8 9857973 5143636.5 0 5641258 4960142.2 3268109.5 7057494.2 5704763.5 4468392.7 2462987.3 5129644.5 0 4199426.6 5048475 2791887.6 3806038.2 6006764 5733658 3156113.9 4816051.1 8481324.9 8383008.4 6314791 5331068.3 6823973.1 5920268.3 3407298.3 4253755.2 3558558.4 4236357.6 3895748.5 2486997 0 5595976.7 5187334.6 4665360.6 2919891.1 3330527.7 5106747.8 7516770.9 3098044.2 2762946 3210906.4 4811177.1 5451194.3 5522961.7 4723564.9 8495730.6 6501903.1 4439331 4003250.9 6647046.1 7136412 5021497.3 3399491.6 4647903.4 3888866.8 5945654.2 5018625.7 4853906.1 7348281.2 4491498.6 6050857.6 3518744.4 4271888.1 0 5156661 5760800.6 6799032.7 3466354.7 9660112.6 9834881.1 5022329.3 3996592.7 7154103.2 8050984.8 5323087 0 4338634.4 7202603.7 4270286 5652416.7 4969652.4 0 3806163.5 4209115.3 5422135.8 5015437.7 4830105.2 3722365.1 4646251.6 3587301.3 4403030 3935889.6 2164645.5 4252248.4 7727000.7 8541834.8 2871718 4094255 4288364.1 5561689.6 2750484.4 6692635.6 4170032.8 5729263.8 4921463.5 0 0 3897021.9 5142503.8 5353558.5 3159452.9 4323148.7 7007972.3 5356642.2 4045026.4 7775124.7 7154974.2 5826859.3 10057914.1 1029.1787_40.8 - - - - - 1029.1787 40.8 4 1029.6278_41.7 20082344.7 58181068.1 56384975.8 42815532.4 12533633.8 0 11522749.1 13307003.3 0 9198083.5 16192080.1 10449893.5 10931792.6 0 13996484.1 8242265.7 11940711.4 14049818.1 0 11683801.6 20501689.4 0 13265820.3 10783772.8 13826836.3 21398017 57684188.1 15341227.5 8320880.1 11194897.6 16327204.3 12564888.7 14028998.7 18706899.7 9442850 9073132.1 12121895.7 11849042.6 0 12574111.1 13822239.7 0 15742024.2 20341153.7 10649384.7 0 10346774.5 7421764.3 51890533.3 58397972.5 61807231.1 34966269.3 42596910.1 57017732.2 8261040.2 13826802.4 11099424.8 15809288.1 1763351.6 7733655.9 18062265.8 12361354.9 19425898.4 7486401.3 0 16327890.6 26057077.9 15685796.2 4825756.1 12828980.3 18813507.6 14038026.9 15720977 10130968 43417805.9 43670475.6 9937201.5 14321451.8 19205586.6 9300203.1 0 15643385.6 22381102.3 14622327.8 10926824.1 13090874.8 5549079.8 17754298.2 17263476 9541352.3 17451883.9 11106680 31165580.6 4235983.5 8959726.2 8173793 12313054.2 58218723.7 47635297.9 78343976.3 67225834.1 52738571.6 37470401.6 10488214 11175846.9 13593799.2 15978745.9 9700318.5 3567335.2 5795567.1 15295694.5 0 12534524.1 23116611.4 19922875.8 14090216.3 9754874.1 11261908.5 29184133.3 14431927 11314992.9 16497040.8 7013323.2 49621595 13438042.3 16601637 26761205.3 6118575.1 9257059.8 14806267 11930497.3 13545061.6 23008700.8 5517625.9 13871206.7 6768056.2 15766337.8 0 9743506.5 14781009.3 20881673.4 17712686 15977913.1 13538356.7 18935830.7 6874399.5 56453601.8 56194935.8 55039957.9 51440774.1 47191538.9 51574498.1 8633985.5 18952177.9 26511719 7638641.7 9877411.4 9835406.8 10757721.3 15190076.1 22461234.3 10865564.4 15823244.5 11145112.6 17159976.3 26237680.1 14019706.3 14869418.5 6208569.2 5428787.7 8890616.9 3539016.9 18489471.7 50815393.4 40852438.2 20005457 14939309.4 7827195.7 26789875.9 16906032.7 9473205 14832193.9 10969139.8 13004693.9 17138553.5 8442833 8664560.6 7591668.8 20256566.8 16029588.3 20201629 7863435.5 21202381.4 17870056.7 5971407.2 16691820.1 80218679.3 57094759.6 48198219.6 62908601.4 60110881.8 43554340.1 12212795 0 15263020.9 16016009.1 8753483.7 13412275.4 9184208.8 7179677.9 16138185.7 6728891.6 14073563.4 13371185.6 13222183.9 13711445.1 6886686.9 12584192.8 17613051.4 17770893.3 13149194.3 11246556.8 46050291.5 61776264.5 7845655.6 22252271.1 13712696.5 19770502.9 10349324.3 23431746.9 19952994.4 23844108.1 14903471.2 11912523 23330697.5 13949247 6458553.3 12106903.8 9677639.3 10288580.9 11039343.1 0 6895246.5 35643148.2 43439952.9 68706919 11766592.8 1029.6278_41.7 - - - - - 1029.6278 41.7 4 1029.6863_40.5 6172084.8 0 0 0 0 14846441.4 12357897.9 0 19953471.3 7534011.8 13083402.7 40117 13436615 16420742 0 6073987.7 9365160.5 0 21902631.7 1860202.5 0 17360776 15806119.3 6622494.6 4568393.1 0 0 14765549.5 4568075.7 0 0 0 0 0 2953605.3 4949142 0 0 0 0 16605604.8 13133295.1 0 0 958225.1 17689923.9 3954867.2 0 0 0 0 0 0 0 8812714.8 6763425 278713.3 7395462.9 0 0 16043806.1 16691722.3 4650516.5 2741593.4 27157954.2 0 0 0 0 9124405.1 0 0 15984931.8 10484552.7 0 0 4912145.7 12764728.5 0 573617.1 18065417.7 0 0 0 7122663.9 7481289.9 12894273.5 0 0 0 14178569.5 1481024 0 5169055 0 1704477.9 0 0 0 0 0 41164644.5 0 0 12786815.6 10762829.4 4709647.5 0 2451521.4 3275017.1 0 4604422.4 5636760.4 0 0 7155130.7 1637439.3 2597724.9 0 10519723.1 3163093.1 0 8413679 0 1519394.4 7037755.2 12376860.2 4940758.4 6312188.1 0 1728640.7 14256490.3 9198658.3 15799077 0 1690719.1 14182008.8 0 7070758.7 12261595.4 0 7785663 5151387.3 11683758.1 0 5302562.2 0 0 0 0 0 0 0 0 0 1078491 518074.4 10377339.7 0 0 0 0 0 9179470.6 0 28406267.5 11877519.9 0 7358519.2 459311.2 11982415.7 8539727.2 209114.4 0 0 6597497.4 0 3012011.5 0 0 2892727.3 0 10572782.5 3214290.3 0 10707580.3 4643814.5 4840063.6 0 18271029.8 0 0 0 0 14868490.2 18921916.6 0 0 0 0 44702323.7 0 6073806.1 6124675.4 10537051.3 0 0 6526829.2 5736625.5 0 0 5024750.4 8314471.2 6508708.9 0 0 4578551.2 6042262.4 11938780.5 0 11348374 0 0 0 0 0 11433805.5 0 0 0 0 0 0 0 0 0 4818607.8 5113658.8 4142926.7 5066719 6330958.7 0 6473131.1 0 0 0 8452300.2 1029.6863_40.5 - - - - - 1029.6863 40.5 4 1030.1858_40.8 3324387.9 5666342.1 7327338.9 4331809.5 0 0 0 0 0 2821778.8 0 0 0 0 0 0 0 5038836.5 0 0 0 0 0 0 3263292.1 5606846.4 6260252.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 554778 0 3173577.8 0 16967156.1 0 5586838.8 6244831.4 5378665.5 0 8264845.1 6514897.4 0 5656300.9 0 0 0 0 554752.7 0 0 0 0 0 0 0 0 0 0 2378557 0 0 7241543.5 6479841.9 0 0 2302163.2 0 0 0 0 0 0 0 0 0 0 1542242.2 0 0 0 0 0 6110279 0 0 0 0 4931722.7 6075606.5 6213393.4 0 0 0 0 0 0 0 0 16099484.5 0 2716186.1 0 0 0 5375208.5 3503881.3 0 2858776.2 0 3929723.8 6409852.8 2785393.5 2899397.5 0 1696388.7 0 0 0 3243908.8 0 0 0 0 3420900 0 4913261.1 13981723.1 0 0 2941320.2 2769526.6 0 0 8198076.1 5094473.4 8518722.1 0 6878850.6 13035654.4 0 0 2164159.3 0 0 0 10823062.8 0 0 0 0 0 0 0 0 0 0 0 0 0 4081624.4 8772308 3400636.3 0 6592991.8 3167614.2 0 0 0 2420431.4 0 0 0 0 4149225.3 0 3198733.7 0 0 0 0 0 0 0 5976443.3 0 0 0 3869109.7 6033105.7 0 0 0 3183394.9 0 3903604.3 0 5919591.3 0 0 0 9810048.8 2998131.6 0 0 2670981.8 0 0 0 0 13303661.6 0 0 0 0 2922793.6 0 2858035.2 0 2836981.8 0 0 0 0 0 0 0 0 3400297.7 0 0 14754643.1 0 2614922.2 4315147.9 1030.1858_40.8 C14116 Naphthyl-2-methyl-succinyl-CoA M+Na Unique NA 1030.1858 40.8 4 1030.2506_56.3 0 3561674.6 3736681.9 3994761.4 0 0 0 0 3527911.9 2780672.5 4482174.9 0 0 0 0 0 0 0 0 0 4681072.8 12863990.4 4175230.3 21232586.2 0 4423257.2 4335650.5 3897813.5 4057756.8 0 0 2879176.3 0 0 3591226.7 0 0 3952298.4 2766893.5 3185196 0 0 0 0 0 0 0 3800089.9 3945165.4 3322180.5 3849312.5 8517786.9 5222918.4 5747291.8 0 0 4865830 0 0 0 0 0 0 0 0 0 0 0 0 0 1401147.7 2268292.2 0 0 3615941.6 4841615.8 0 0 0 0 0 0 0 0 0 0 0 0 0 3554229.7 0 0 2320997.8 0 0 0 4602861.4 3962060.9 4736255.3 3783533.5 3271184 3043513.1 4428235.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1390494.1 0 0 3396594.4 0 3915598.9 14758279.1 0 0 3947670.2 13070324.3 2796424.3 0 0 0 2228028.7 0 0 0 0 0 0 0 0 0 0 5766297.9 6862870.8 5193036.4 3980627.5 7426879.3 1818015.2 5253363.3 0 0 0 4420489.5 0 2422434.5 0 1610403.2 2057841.2 0 0 0 3982604.5 0 0 0 0 0 0 0 6134327.9 3107146.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5569079 0 0 0 0 0 0 8532453.4 4138869 3229982.3 5153635.2 3160717.7 5778624.3 0 0 0 0 0 0 0 0 0 0 2513938.3 0 0 0 0 0 0 0 0 0 5574155.1 3615041.3 0 0 0 0 0 0 0 5988349.6 0 0 0 0 0 0 0 0 0 0 0 3897874.4 3268572.6 4456477.7 0 1030.2506_56.3 C20321 (2R)-334-Trimethyl-6-oxo-36-dihydro-1H-pyran-2-ylacetyl-CoA M+2ACN+H Unique NA 1030.2506 56.3 4 1030.2956_56.2 3362745 0 0 0 3197264.2 11155319.8 4773363 3267264.2 3172984.4 3479107 0 3714156.1 4077406.2 4228344.6 4517908.4 3152241.4 11442049.1 3433938 13457320.8 3802546.9 0 4100043.8 0 5293140.6 0 0 0 0 0 5160425.1 0 2928864.3 4640177.4 3490033.7 0 4126793.9 11632097.5 3346166 2373437.6 3240196.5 4126207.3 18392986.9 3447940.1 3208165.5 3989282.9 4314110.6 4320147.6 0 0 0 0 0 0 3521827.2 4675525.8 5358366.2 0 19991107.1 4762968.2 4345035.1 4443994 4798117.2 5474414 0 0 4749332.2 0 4241766.4 4457342.4 5594260.7 2744274.4 1190368 3852537 5064338.4 0 0 0 0 4463460.1 4510556.7 4309836.6 4552271.1 4618931.1 4432492.1 4105932.6 5006554.2 17039108.2 4444295 4770685.8 0 3252718.6 3666387.8 0 4988670.1 3803113.1 4214801.1 0 1814965 0 0 0 0 0 4701871.6 4642305.1 3996348.7 4106071.5 3932538.3 3866918.5 12681483.5 4880989.6 4085111.3 4577959.8 4821608.9 4737127.8 0 4777762.8 3385159.1 4248721.4 4236508.1 0 3714757.7 0 0 0 0 0 2939228.8 4299460.9 0 0 3189587.2 4715032.6 4034368.8 19869891.5 0 11228260.2 271676.9 4557779.6 4313233.4 3615663.2 12564788.4 3737665.2 3587372.2 4459249.5 5087514.4 3942851.2 0 0 0 0 0 17645940.8 0 2973800.8 13866792.5 0 4450876.8 2349915.5 5278517.5 3160128.7 2759982.8 3786275.6 4563639.7 5006393.4 2637419.2 3645403.9 4699784.2 3765414.6 4310026.8 4258962.2 4769916.2 3671884.7 0 0 3711307.2 4154408.6 4320071.2 4806428.2 4388080.3 4326357.7 4767019.7 3489341.7 5105537.3 4345754.3 4412273.2 4787839.3 5003355.5 4612106 0 19635798.3 4688348.1 4352233 3696658.2 4043440.4 4476331.1 2819858.7 3064516.7 0 0 0 0 4195265.7 6742460.8 3261788.1 3995410.2 23230678.1 4586727.2 4153534 4076841.5 4181416.2 5093528 4178384.2 3630682.5 4495904.7 4976122.4 4936955.5 4289154.4 4712543.9 3938764.9 3769703.9 3614914.4 0 2141395.5 4260467.1 4997238.3 5486201.6 4268292.9 3475328.9 4389440.8 4404431.8 0 4797259.3 12815668 0 4025452.4 3934553.5 4109844.6 4655526.7 4731478.8 0 5511845.1 3546557.2 0 0 0 4055407.7 1030.2956_56.2 C03709 N-Adenylyl-L-phenylalanine 2M+ACN+H Unique NA 1030.2956 56.2 4 1030.632_41.6 12974611.9 31162326.8 25637590.8 33488318.6 4806667.8 3585551 5231384.9 11249679.3 9188069.1 0 6523256.4 0 3719556.9 0 8051312.7 9159143.1 5972453.1 7907833.7 0 13248400.7 9688821.2 8258374.3 3868314.3 0 9061436.7 35352039.8 35346338.5 13485007.6 6279790.9 6279881.7 8291804.6 9641187.3 8438770 8771580.9 14344542 0 5605959.3 6972476.5 7993926.5 7210693.2 6216103.5 6368597.4 11530280.5 7115497.4 7079330.6 5269292.9 9976850.2 4583069.4 17892952.5 31598185.7 45372879.7 27595446.6 33249571.3 29774007.9 9604658.1 6339391.1 10389875.7 12191540.4 3159251.1 3110019.7 6881280.7 4467787.3 10393773.7 5790422 0 11330808.3 11135260.1 8411273.1 3928922.6 7842048.1 11581367.5 7216273.5 8185212.5 3797972.3 27779718 26873831.9 4510966.1 8104750.9 8049124.3 10525516.5 0 4509727.2 11446076.7 4088650.2 0 11436285.5 4017711.7 4715828.2 7660471.7 6410030.7 10979044.6 0 16964973.8 3862351.4 6658194.7 6290516.9 12042603.9 29105268.5 30906242.6 47127439.7 38524932.5 34479371 33215671.7 0 5764742.1 8415181 11229048.3 14368448.4 0 8641635.7 6832363.7 0 4353401.9 10488788.4 10450069.9 7286831.5 4377852.1 6755861.9 9590212 9801811.5 8472762.2 6561732.8 3723806.2 27807309.1 9502672.7 8923883.2 0 6536138.4 8446835.2 8504991.6 4412383.4 3973034.5 14907045.1 0 5010841.4 6627437.6 7642066.5 0 10278707.6 5474837.9 8273213.8 13387872.7 9093703 8771451.8 10020460.5 7997921.7 29311936.3 33960232.8 38795394.4 30707708.2 20408546.4 26350917.2 6092610.9 10172694.6 15769753 9425731.9 4748197.2 5745301.5 4981974.9 8395879.2 12529448.3 11057333.5 6921472.7 5776439.4 7689554.7 14649466.7 5610576.2 6841136.5 0 0 5119297.2 0 13263132.4 30450150.9 29567866 11444235.4 9193832.2 8069692.3 9582796.5 7199973.5 4785148.9 13639557.5 5867494 9531159.7 10277216.8 3434932.9 15168939.1 2880026.3 8581503.6 7988123.5 7375249.8 3889574.9 7571108.1 10554051.2 5146436.5 8886371.2 40156453.8 43655034.7 41212413.8 32752063 27404482.8 31234072.1 5427016.2 2288761.7 6262267.6 7917134.9 4807001.6 9417608.8 5559614.3 6842746.9 9213533.2 6042085 6410951 7464724 13169352.7 8818700.9 4274483 11205941 10858281.6 5638160 8246340 8010388.3 28884942.9 27650051.6 3989033.6 17268867.4 4873083.7 11775437 5074768.1 11299353.5 11162270.3 16834178.2 10440998.1 5784860.2 0 9910103.9 4188974.9 9176570.9 6548530 8656081.1 7715619.1 5034762 0 33396530.7 30935576.1 48930287.3 8002860.9 1030.632_41.6 C09990 Thiobinupharidine 2M+ACN+H Unique NA 1030.632 41.6 4 1030.6906_40.6 4622655.4 0 0 0 0 4665467.5 5002100.9 0 5952032.5 3970949.5 16324860.7 0 3133519.9 4741745.2 0 0 0 0 8215460 0 0 5778412.1 5617444.6 4169743.6 5294863.7 0 0 0 6148718.6 6715554.8 0 4636819.3 0 0 4922931.9 6554950.9 0 6756613.7 8173140 0 8049262.3 3702997.9 0 4499287 3814574.1 4882428.7 0 6986070.5 10710538.3 0 35670460.2 0 0 26646692.3 0 4025965.9 0 0 1707630.8 0 7601622.8 3816444.2 0 5338661.6 8656285.5 0 0 0 2916488.4 0 0 0 0 3291750.9 0 21413504.9 3875015.6 2433868.5 3048596.7 0 9397836.2 2777328.6 4648818.1 0 0 6677016.4 5265680.6 7585727.8 0 0 8080479.5 10110753.1 0 2979596.4 0 4896001 0 0 0 0 0 0 0 0 0 0 0 0 3517672.3 0 3658383.4 6552467.1 2140328.7 0 0 4878667.4 4626856.8 0 0 0 0 7588070 7016034.3 0 0 6946381.2 0 7358225 0 6270642.4 3983786 2387097.6 20959796.6 7728719.2 2352324.6 9019028.3 2018847.4 0 0 9548603.2 0 17354182 0 11012191.8 0 6176228.9 0 0 0 0 0 0 0 0 0 0 5816527.8 0 0 0 0 0 0 0 4097999.4 0 0 0 6827581.5 7649640.2 2635101.6 4607366.6 0 30363958.2 0 0 0 5732284.4 5683260 3894269.4 4232817.3 0 0 8193635 9959391.9 4220969.5 0 3721032.6 4398020.4 0 5080563.3 3408744.5 4639577.2 0 6567267.7 5133619.8 0 21265808.8 0 0 0 0 5151062.2 442099.8 3771129.7 6233178.1 0 0 5289493.9 0 0 9147541.3 5559300.9 4971852.6 0 0 4333350.2 18457682 0 5709377.7 7852893.3 6136738.4 0 0 0 0 7522133.2 0 6313515.8 0 0 0 0 0 0 0 4779615.9 3542968.3 0 0 8193576.5 3671952.3 14522595.9 0 0 0 7606809.4 1030.6906_40.6 - - - - - 1030.6906 40.6 4 1030.8501_65.7 0 0 3979990.3 0 5074199 4592574.8 4024913.3 3992128.3 2902880.6 3489459.3 3546109.9 3903358.7 3301338.1 3651562.9 3361731.9 3336357.4 3222969.9 3844269.1 0 0 3344469.8 0 4119222 3535614.8 0 0 3609398.3 3644695.3 0 0 3390871.5 3654839.8 0 3233476.7 3297531.5 3394664.7 5486321.4 3552948.6 7174129.9 0 0 3029492.5 0 0 3198643.5 3942452.1 0 0 3328783.6 3734777.8 0 0 3894542.8 4641422 4230138.7 2444971.2 3419151.7 3906093 3709232.5 5938794.7 3008645.6 3501280.3 2748846.2 4151960.7 4844827.3 3724852 4211951 4491042.9 2964869.3 3625488.2 3578647.7 3395781.5 0 3090121.8 2974955.2 4215664.4 3440010.1 5706728.2 0 3610364.6 4598978.1 4425235.8 3591067.6 3622142.8 3294752.7 4540278.8 0 1984562.5 3929205.3 3286316.7 3951685 4246863.6 3611439.1 3025395.8 0 4055283.8 3108169.3 0 3633941.1 0 0 1699721.2 0 4492390 3725732 4018445.7 3231163.5 0 4077177.7 2848189.2 2852716.2 2850308.1 4817723.4 3606933.9 3113530.2 2963522 3022032.1 3575201.8 4025586.4 3809328.4 4623421.5 4343744.3 3823891.5 0 3622769.5 0 0 4287983.8 4564517.2 4686303.7 4449273.9 3466870.7 0 0 2753330.1 3449609.1 2221566.3 0 3525569.9 4378234.7 4740535.7 0 4254424 3551576.2 4856257 4650126.4 3272757 3725882.6 0 0 3582995.3 0 3440528.2 4522354.3 2914182.9 3789584.3 0 4420466 3409930.7 3703692.6 0 3663842.3 2460692.4 3822912.5 0 4761443.9 2803802.7 3400488.2 3933646.2 4141661.2 3119272.7 4027553.5 4135856.3 1740059.6 0 3336651.7 0 5327018.8 3576586.9 2959927.6 3684045.4 3924859.2 4266155.2 0 4650101.2 0 3685065.1 4673530.3 2707410.4 0 0 3617013.5 5973759.9 3626598.7 3366985.6 3949467 0 0 0 0 0 3633812.4 2849922.9 3946417.3 4145982.2 4155415.1 4774093.8 5077222.7 4296329.8 3994757.5 3874258.4 3118316.5 2652078.2 5142049.1 4338318.4 3952708.6 3312887.1 3624660 2363717.1 3547225 0 5665749.1 3507705.7 0 3757846.2 0 3775397.5 4793220.6 4703234.7 3629719 3923503.4 0 3793033.3 3613125.2 0 3437004.8 2973294.4 2357185.6 0 2467233.3 4476926.9 2559638.3 3314460.6 0 3739530.7 0 4190808 1030.8501_65.7 - - - - - 1030.8501 65.7 4 1031.6322_41.8 0 10549154.5 9337842.3 8729723.2 0 0 0 1930581.8 0 1520816.7 2356603.9 0 0 0 1965826.6 0 2296673.9 0 0 0 3605341.8 0 0 0 0 9430841.1 9809886.3 0 0 0 0 0 738404.3 2000785.4 0 0 0 0 0 0 0 0 0 1864641.1 0 0 0 0 8041544 8946113.8 13701349.6 10399629.9 9362723.4 9287202.1 0 0 0 0 0 0 0 0 2404606.1 0 0 3956330.6 2691678.9 1969809.9 0 0 0 0 0 0 8213699.4 9121296.3 1397510.7 3826712.7 1716219.4 2275473.5 0 0 0 1579252.6 0 2976137.6 0 0 993912.3 0 3032152.7 0 4221378.1 0 3720073.2 0 3598191.7 11113210.3 8828665.7 15224032.6 12129000.1 9578087.1 8705273.8 0 0 0 3165428.9 4191457.2 0 3558091 0 0 0 7999656 0 0 0 0 3327193.5 2075855.1 1857045.4 1955245.9 0 9650669 4149715.4 0 0 0 2139470.1 2616006.8 2631715.8 0 0 0 0 0 2454129.9 0 2077518.4 0 0 2539703.7 0 1916254 3571629.6 0 10435972.6 9757789.1 17100244.7 12211594.7 7592991.9 8630919.7 0 2980168.8 6158308.4 2271969.4 0 0 1734972.2 2130352.3 3794065.6 2283893.2 0 2273856 0 8291008.7 2235681.4 1985440.8 0 0 0 0 5778408.6 9038288.3 8971880.9 0 3387807.3 6667212.9 2563213.6 3661034.8 0 4006657.2 0 2836117.2 0 0 2625983.5 0 3572553 0 2637372.1 0 2266204.8 1910655.1 0 3452685.5 13812732.8 14070288.8 17946031.7 15424132.4 8564066.7 6437957.9 0 0 0 0 0 0 0 0 2602120.7 0 0 2094040.8 3290128.3 2069928.3 0 2727348.2 2271084.3 2904764.3 0 2529193.8 8868071.4 9487541 0 0 0 2654262.7 0 2390992 2805456.9 5751992.4 2977573 0 0 2138781.2 0 3368254.5 0 0 0 0 0 12022382.9 9344131.8 15798151.8 0 1031.6322_41.8 C10562;C17677 Eudesobovatol A;Eudesobovatol B 2M+Na;2M+Na Multiple NA;NA 1031.6322 41.8 4;4 1031.7008_40.3 6572247 11095242.5 9594998.4 14622939.7 1995638.2 3228050.1 5152773.9 2289206.9 4662687.6 3477290 6567557.6 2769705.7 1583751.3 5453464.9 3670095.6 3048900.8 2498391.4 0 7052493.1 4691325.6 3453339.5 5416622.7 4710218.9 2755602 6866531.4 11190747.8 7818490.7 0 5768767.1 0 0 5923968.6 3751764.2 2443308.5 6719877.6 4024700.1 2919434.8 4755803.1 5122545.4 2668422.1 7397253.4 3538297.4 3729917.4 11922809.4 6260535.6 3678343.1 4217685.1 6891347.4 9808133.1 9751397.7 12016183 10189597.5 11267999.6 11138460.7 3904329.1 0 6011264.2 6943564.9 1457573.8 1904008.9 8073194.3 4357910.6 3271197.2 4404003.2 5445534.3 0 6958344.3 0 0 1789110.2 5589218.2 3545277.7 2793478.7 3633082.5 9989882.5 11479908.4 2406536.4 2380642.4 3762913.1 8410909.5 7495638 2312281.2 5767319.8 2020852.1 5136655.1 6816290.2 5583517.3 6380431.6 2468767.4 1745128.3 5302573.2 6956390.8 3696630.6 3218494.2 0 5784105.4 3216277.3 10091968.7 9937833.4 10756319.7 12046365.6 11244046 11078415.6 3007226.9 3062131 3748543.7 2907997.2 5032536.2 2911777.8 4177001.3 2654909.4 4052123.8 3386283.5 5528846.5 7457786.7 3868016.8 5187106 0 5978422 5212445.6 3803722.7 3288507.4 5105270.1 11773812.2 0 7188717.7 0 5790843.6 3493155.2 2980639.1 7271630.6 4510891.9 3497432.3 5723713.6 3818139.6 5476311 3230497.6 0 3927148.7 2980307.4 3028348.4 5285188.7 6039548.6 3941053.3 3165093.1 7216177.4 10694644.8 11892502.6 12831637 9843268.6 8875375.2 7908446.3 16713265.3 3768209.2 4994458.1 2976595.1 4263618.2 0 2281473.2 5074259.7 5260611.1 3654006.3 0 3140423.2 5889256.2 5105890.3 2074539.7 0 4634795.9 3884565.6 2711937.1 3758754 6133955.8 9991866.3 6573538.4 7537842.4 3027861.9 4880299.3 5810574 2858980.6 5319736.1 4046199.4 0 0 4789222 0 6836206.6 3656043 4583085.7 4387258.9 4956228.1 2718004.8 15169034.9 3958334.3 6687473.3 5422015.8 7334918.6 10651969 10993194.3 10009348.6 9437234.3 9820955.4 5204976.6 0 2033712.2 6493705.8 0 3541030.7 0 3239555.1 4112822.3 4878506.4 0 2924664.7 3731014.2 2970366 5454855.2 3489224.8 3600035.5 3924733.9 4658189 3292852.1 8604845 9462369.7 0 4291226.9 7211277.5 0 0 4458324.1 3307626.2 4520362.4 3831249.5 2470767.4 0 6915404 0 4759585.7 3311032.3 4015738.1 8153993 5105938.4 3266053.4 9746349 8678311 18350321.9 6256311.4 1031.7008_40.3 C04403;C15542 beta-D-Glucosyl-1-phosphoundecaprenol;D-Mannosyl-1-phosphoundecaprenol M+Na;M+Na Multiple NA;NA 1031.7008 40.3 4;4 1032.2478_56.5 1920593 6432831.6 4357869.4 5505547 2026572.4 3261530.3 1883352 1596369.2 2856881.7 2308168 2495227 1850305.9 1716097.6 2606324.6 2767174.6 1355818.9 2528380.8 3319964.1 2967611.7 2531363.7 2178914.6 3059450.1 3175457.5 2364205.5 2927687.7 5623048.6 6571528.6 5053788.7 2883143.3 3738335.4 2040926.2 1974918.6 3038831.2 1689152.1 2343023.3 1923808.2 2126965.8 2529597.6 2143202.6 1996652.5 2057741 2889047.5 2723776.3 2281918 1484981.7 2465633.6 2421620.3 2404346.6 5120978.7 4902821.4 5955538.3 6653865.7 5965824.1 5594070.9 2257183.6 2639519.2 2411944.4 2936140.4 2397713.5 2163805.6 2203401.9 1658399.3 2999274.9 2057293 1556317.2 2961102.6 2641799.5 2694427.3 1977766.8 2753961.8 2291934.2 2966382.1 2266988.2 2193582.2 5800662.5 6450632.2 2341437.6 2065728.9 2120582.5 2674268.3 2580913.9 1764172 3153743.1 1431673.4 2131384.6 2135779.8 2525352.3 1893562.9 2417852.9 3531595.5 2032561.3 2035130.9 4591864 2844420.6 2241472.9 2316431.7 2539530.2 4445082.3 4125561.9 5876684.2 4257290.8 4228810.4 4564163.7 2673278.7 2382060.1 2044316.7 2334306.8 2059255.1 2698519.7 2334146 2463515.8 2155010.4 2679437 2297922.8 2972157.5 2117374.4 2467478 2591819.9 2030863.5 2611465.9 2396350.1 2209395.3 2390987.2 5451079.7 2419833.9 2404669.1 4937088.2 2587259.9 2043551.8 1938244.9 2877494.1 2613315.2 3055323 2385507.8 2489390.4 2794369.2 2309329.6 0 2369350.2 2033984 2101686.3 1993989.4 2500313.5 1600982.4 2169587.9 3107507.5 7551499.5 7221603.3 6883871.2 5846751 8529199.2 3524007.1 3522823.8 2211832.8 3006993.9 2468824.3 2521170.1 1712829.2 4119284.8 2658672.2 2875406 2568082.5 2766750.5 2386927.4 3147033.2 2685997.3 2768996.4 2232037.5 2799364.9 1377178.1 1907186 2120376.9 2677665.3 6112512.7 3610345.2 2466140.7 2249036.6 2045951.6 2257005.2 2522681 2826378.3 1908646.9 2068342.3 1987057.2 2834769.8 2218702 2040636.6 2571737.3 2172200 2496636.1 2606180.3 2017218.8 1902814.9 2312676.6 2732308.4 2128388 6843768.2 4171552.1 4300124.5 7049471.6 5449510.6 4957384 2581691.9 2470281.4 2373534.9 2155609 2933018.3 2256297.5 2735691.7 0 2878292.5 2602970.9 3911629.5 2302104.9 2738314.8 1884194.7 2447011.4 1749404.7 2589718.3 2272069.6 2397855.2 2543622.3 6265097 5561677.5 1885323.8 1862958.2 2521062.1 1625022.1 1866971 1870010.7 1388904.2 3571697 1776271.9 1858285.7 0 2052901.4 2336101.8 2255474.6 2475695.8 2551042 2508871.7 2995222 1986986.1 4862064.7 4607361.6 4794395.5 2345072.2 1032.2478_56.5 - - - - - 1032.2478 56.5 4 1032.3376_55.8 2508436.4 0 3334159.2 2729475.3 2570176.9 2103593.4 2466836.9 2531598.5 2776425.3 3024156.9 2400867.3 1265006.2 3306642.6 2877981.7 1180868.3 3596239.4 2315141.5 2785793.6 1605036.4 2414206 2492546.5 2816676.9 2748543.9 2850245.1 3294293.2 2384255.8 0 1948931.4 2779891.6 2901280.8 3204699.5 3437062.2 2889820.5 1807268.7 2242842.4 2464184.1 2064653 2920598.1 3320628.5 2413538.3 3307797.1 2551415.1 2864175.3 2624654.2 3356618 2639325.5 1633484 1824950.6 3134989.4 3308087.2 0 3413455.8 2394744.4 2993105 2152590.7 3134750.9 2684175.6 2648848.9 3096955.9 2907462.8 2981229.9 3297520.3 2396544.4 2002734.9 2932554.9 2434319.5 2871515.4 2176254.1 2626111.9 3064206.7 2141869.1 2665045.7 2074014.9 2317314.4 2958142.1 0 2109033 3107187 2932679.8 2668844.7 3049315.2 3102268.6 2869363.9 2996933.3 1754474.7 2699907.7 2208015.3 2267241.8 910778.6 2350811.8 3317658.7 2674828.6 0 2982987.1 2852623.2 2138747.2 2201639.5 0 2445338.6 3256344.4 2887504.4 6161013.7 2572710.3 2935922.4 2509362.6 2851683.2 2223421.4 2491410.3 2922917.9 2093583 2858109.7 2821741.5 2369769.2 2856149.9 2767296 2941102.4 2625193 1956138.9 2450978.2 2078885.1 2173867.9 2204648.3 3030232 2762448.4 2496404.7 2324189.6 1955823.2 2236055.1 2684482.5 2370276 2625563 2581222.4 2306730.6 2739451.9 2654333 2577467.4 2252437.2 0 2835815.2 2568786 2961204.3 2924640.5 2689075.7 2551262.8 2578094.6 2544356.4 0 0 3216452.2 2325734.5 6538290.6 0 0 2683667.2 2643335.8 2714557.5 2633030.1 2656520.7 0 2585444.8 2537999.4 2338050 2486261.9 2285173.6 2899720 2812778.6 2485912.8 2366586.7 2615437.4 2269017.5 2718500.9 2730301.2 2454663.4 2750796.6 0 2453962.3 2402984.3 2489005.7 2367586.5 2850696.5 2582866.6 2781036.4 2543185.3 2702349.4 2187778.3 2376230.6 2639114.3 2666309 2524652.7 2532018.8 2474121.3 2439527.1 2652209.9 2710929.3 2854045.3 2623780.7 3319327.2 2632607.6 0 0 2954986.2 3150916.9 2312718.1 2810941.6 3015895.4 2309674.1 2349988.9 2672316.9 2261614.9 4536881.6 2664862.4 2931361.6 2280595.4 2820265.3 1820791.9 3613190 2588040.3 2762278.4 2502857.1 3119946 2174796.9 3379651.9 2364287.2 2227786.8 3007559.8 2570505.6 3233212.7 3784434.2 2413710.4 2528218.8 2289047 2257967.4 2013212.7 2712785.2 0 2826056.7 2223221.4 2154464.9 2901320.8 2619854.2 1626763.4 3434036.9 2207168.8 1886971.2 2089269.3 0 2508011.4 1032.3376_55.8 C01832;C17731 Lauroyl-CoA;Lauroyl coenzyme A;Dodecanoyl-CoA;Sodium folinate M+2ACN+H;2M+ACN+H Multiple InChIKey=YMCXGHLSVALICC-GMHMEAMDSA-N;NA 1032.3376 55.8 4;4 1032.6325_41.9 0 3915349.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6492885.4 0 0 0 0 2070866.7 2154099.7 0 6284400.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2795755.3 2657912.1 0 3942512.6 3553979.2 0 0 0 3055216.9 0 733658.1 1713382.2 0 0 0 0 5264483.5 0 0 0 0 0 0 0 0 2426438.7 0 0 0 0 0 0 0 0 0 3813705.1 0 0 0 1189626.2 6746470.6 1914863.9 0 0 0 0 3131259.2 1776648.8 3510883.1 0 5307474 3264811.6 2798624.3 0 0 0 0 0 0 0 0 10170053.1 0 0 0 0 0 0 0 0 0 0 0 0 2991969.1 0 0 3219345.6 0 0 4073499.9 0 0 1891839.7 0 0 0 0 0 0 0 0 0 0 0 0 0 4786478.4 3128378.4 3167367.6 4395893.9 0 2066650.6 0 0 2237717.3 0 0 0 0 0 6275980.3 0 0 0 0 0 0 0 0 0 0 0 0 2360265.5 2806185.2 946968.4 7679839 4305859.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3556645.7 4566441.9 0 5476329.8 5941948.4 3664560.3 0 0 0 0 0 4251047.6 0 0 2500813.9 0 0 0 1391853.5 0 0 0 0 0 0 0 2679377.6 2914273.9 0 0 0 0 5983367.2 0 855985.4 0 0 0 0 0 0 0 0 4817252.6 0 0 0 2730425.4 2284035.2 5062878.5 0 1032.6325_41.9 - - - - - 1032.6325 41.9 4 1032.7721_65.8 7944023.3 7091352.9 9636235.5 26240274.6 9458171.8 9326279.5 9007942 8477528.9 11183332.4 10663510.5 8602485.6 7683913.4 9823230.8 8868727.9 9429623.9 9056008.3 8562356.7 10157115.3 10483063.5 7520834.2 9246208.1 9715432.3 9647209.9 9745309 8334587.1 37632649.4 9352084.3 9650473.8 9364800.5 7957497.6 8856832.3 8270858.6 10515784.8 10338959.9 9574884.6 8898312.8 9507722.6 10581235.8 16425296.1 10602742.8 10643081.2 11859795.7 8173669.9 7945575.1 10824815.4 8419394.6 9511609.2 13156994.4 11442374.9 9190545.9 9339589.4 5988489.5 9481228.5 11518043 13861228.1 9583784.5 9204668.1 8087630.8 13124805 7214250.9 6175789.8 8006965.6 8240481 9326113.9 11776875.9 13488477.6 6455793 14473651.4 13421291.2 9412938.7 7568270.4 8205175.4 7229931.2 12388401.1 11242266.5 32098315.9 11175354.8 12024662.2 7296903.1 16462249.3 7657071.2 9465894 15136741.7 7997894.4 8904857.7 7740358.4 9970662.4 9197714.1 6133352.1 9337972.5 8779570.3 8570671.3 10493748.7 9996417.4 9552369.7 6592455.8 9330488.9 9358142.1 10021391.8 7826886.5 6489282 10966910.4 12411158.5 11723280.7 10088331.9 7716770.5 13477104.7 9394930.5 7778699.7 9095679 8502057.3 9422020.5 8725869.5 7211479.5 9098524.2 8178314.3 11222686.9 7845104 11604055.2 8671774 5750003.2 10789753 9267903.1 12160153.7 11534311.1 9357919.8 9381577.2 12148751.3 9921630.7 8962418.9 7000995.6 9255746.9 9388789.6 10965937.9 10122380.8 8637139.1 8095027.3 618399.5 9290825.5 7056155.3 8811069.4 25574658.4 7895258.4 8856663.8 11040666.7 9504629.1 29936201.7 11285082.9 8900831.8 7385133.8 9743381.1 0 7117581.7 14725899.1 6916370 11123874.9 7671226.9 7727887.1 7334112.3 7512537.4 19454979.4 6963000.1 7945008.7 8275461.4 8757713.7 10737210.8 8601333.7 6626057.5 9373145.9 7516826 8163228.9 9485780.9 8674256.2 8427852.7 8750626.5 10625032 7539646 8385619.6 20097410.4 10543679.7 10397341.1 11119976.3 9021501.2 25616980.7 8718480.1 9972837.5 11210756.6 9489765.3 22385959.3 11140510.3 9638440.7 9311705.3 9336106.6 7174235.9 8883839.8 9191103.6 27360805.2 0 7605636.6 5955324.9 8812062.6 8407737.8 22903822.1 9932804.2 12199688.6 12330239.3 6717238.1 13862894.5 11643147.2 11112847.3 11668070.8 8970998.5 10887578.5 7410390.4 8084791.9 8128493.9 12447434.2 9244353.1 9881519.8 12007277.1 7553104.5 7733184.4 9281415 8930957.5 7455551.4 10224774.2 22946247.5 6942714.8 7215390 19256308.4 8556056.7 7185607.9 10105408.8 8094627.5 5522041.8 8075147.5 9933143.2 8471088 9564322 9960215 8225551.4 9651860.2 7368961.8 8848690.1 30123549.2 6638998.4 6769740.5 1032.7721_65.8 - - - - - 1032.7721 65.8 4 1033.64_41.7 3711039.4 3432294.2 4768894.2 4585092.6 0 0 0 0 4554138 2403259.4 0 2635265.2 0 0 4808080.9 0 0 3957171.9 4519294 0 4456252.7 0 0 0 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5130862 2303613.9 0 4642902.3 2504183.2 9472405.1 3824829 3691368.8 4879301.8 0 3574081.8 2524960 0 5114504.5 7669794.7 4938947.5 0 870161.7 0 3272705.3 4599711.3 3711672.3 0 3656275.8 2322172.1 8297564.8 3864324.6 4955805.7 0 0 0 0 6562986.6 9677330.2 7374482.5 7188721.6 4583250.3 5134754.8 4004193.2 4564919.1 2839956.9 7600990.6 3855891.5 1326873.7 0 2373317.4 4469714.2 1722453.2 4328410.1 0 1764378.7 0 10454404 3289220.5 0 7911739.5 6142450.9 6760945.7 1709511.6 5720788.3 5741359.3 4232816.1 0 0 4234572 4445420.2 0 2330030.4 13835927.5 0 4266172.6 2862308.8 4038201.6 0 4793824.8 2229892.3 2378045 5283591.1 2899940.7 8745109.5 0 4551680.7 3019188.6 6322326.8 0 3796470.7 2803990.9 9267116.8 0 3845824.3 4381817.5 5113452.2 0 5986257.8 3804041.4 2206999.2 0 4331187.9 0 2408479.9 0 9198201 0 5423427.8 3101705.2 6464057.4 3258268.8 1034.1432_41.7 - - - - - 1034.1432 41.7 4 1034.2451_56.5 5695775.3 4359181.7 4426591.1 4267599.2 1801528.8 2307734 1838398.3 0 2091196.3 2451408.2 1766319.3 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3472573 3394010.7 3608437.4 3038367.1 6974187 3415809.5 1492549.7 1862985.7 1184943.8 2782198.4 3320639.3 4635314.5 0 1763635.8 1751260.8 1925719.2 1839214.2 1872473.1 2424277.3 2303712.3 1378255 2831605.5 3251774.7 3195354.5 1666333.2 1034.2451_56.5 - - - - - 1034.2451 56.5 4 1034.3343_55.8 2899978.3 2340818.1 2552044.3 3079052.5 3201611.7 3223476.7 3716007.1 3494782.8 3634004 3436423.3 4030115 3339429.9 3119385.7 3046199.4 3043010.7 3748410.6 2466957.3 3305854.2 2872775 3248659.7 3787243.4 3507861.5 4089526.1 3960378 3239937.1 3110766.9 2874363.6 3450663.3 4223070.1 3431418.3 3409721.3 3744910.3 3277163.4 3125120.1 2599374.7 3084800.6 3676348.4 3738904.4 2323388.5 3848112 3441229.3 4131210.4 3915207.2 3192737.7 3659545.9 3942527 3458969.9 3176551.8 2447565.9 2812878.2 2578533.9 2084100.9 3501786.7 3212587.5 2567600.8 3399351.7 3405014 3744307.9 4001720.6 3934546.9 3759283.1 2928588.1 3510271.9 3468034.4 3548923.4 4198753.9 3623243.5 2708104.5 3920238.2 3576133.2 2726810.7 3873999.5 3371192.1 3570514.7 3550361.8 2744651.8 3499856.4 3305714.4 3186769.4 4365120.3 3725866.2 3454542.1 3310271.6 3338591.3 3795480.1 3465779.9 3307817.5 3118323.6 3444855.1 3760518.3 3781818 2947517.4 2990171.1 2567854.7 3521485.4 2858390.9 3461597.6 2570328.3 2424730.6 3402618.3 1861813.3 2264621.9 2349862.2 3795223.7 3667584.7 3596406.2 3909427.7 3424892.6 3719741.7 3328111.8 3747101.1 3566322 3450017 3480816.5 3618244.8 2782408.1 3887159.7 3216369.3 3427027.9 3658828.5 3641259.4 3561375 3495695.4 2521002.3 3791332.4 3253365.8 2869353.9 3744965 3531407.9 3790572.6 3406922.7 3394638.8 3506360.4 2962823.5 2824500.4 3762526.7 3657278.6 0 3422109.8 3685451 3515701.4 4175258.1 3123612.6 3437276.1 2965086.2 3740839.1 3212467 2650480.9 2836381.3 2800721.2 2632080.2 1748661.7 3243692.3 2912131.6 3693569.3 3996328.6 2903173.5 3202194.1 2565392.7 3902593.4 3298373.8 3561713.7 3293313.7 2949538.2 3932788.4 3597311 3754233.3 3617783.9 3310592.3 3961742.2 3469248.1 3270765.9 3630432.1 2704031 2571317.3 3415744.6 3560361.3 3761367.1 3255002.1 3707213.8 3622694.5 3538865.4 3644960.8 3657940.3 2669628.2 2723427.7 2923273.1 3676320.8 3505821.9 3673424.1 2590286.6 3460344 3533333.4 3774782 3501886.1 3749373.6 3040339.3 3028753.3 2316984.4 2477244.5 2619653.3 2725286.3 3783700.4 3849122.9 3824288.9 3803287.8 3573687.5 3945945.1 3404631.4 3264587.1 3552204 3718419.7 3292718.1 3411955.8 3124460.8 4023878.6 3827950.9 4217734.8 2733393.1 3321990.3 3422767.4 3199774 2745443.5 3505991.7 3492836.7 3493616 3827897.1 2970451.5 3498027.5 3445631.7 3462575 2322809.3 3635097.7 3413378.5 0 3252766 3294372.4 3319627.7 3967109.9 3874378.5 3410418 3381003.9 3207049.6 3052905.4 2016980.5 2335527.8 2914404.6 1034.3343_55.8 C16165 (5Z8Z11Z14Z17Z)-Icosapentaenoyl-CoA;(5Z8Z11Z14Z17Z)-Icosa-58111417-pentaenoyl-CoA M+H-H2O Unique InChIKey=JWZLRYCDDXHXDL-VMBUZNOANA-N 1034.3343 55.8 4 1034.6461_41.6 4023039.3 4324951.1 7152551.6 6098618.9 2653396.1 0 1614906.5 5583512.7 0 0 3729958.9 0 0 0 3454731.1 0 0 4652285 4604871.6 3201296.9 5298278.6 0 0 2691715.6 4064464.4 7443465.7 8359472.3 8212311 0 3229984.9 0 3947233 0 0 4248488.3 0 5280750.9 0 0 0 3442825.1 639881.2 4114406 0 4772575.2 2171396 0 1112652.7 4326126.6 8616036.1 5671906 4906249 5932332.4 5649968.3 3053201.7 4751747.1 3342020.8 4865432.5 0 0 3171650.7 4358380.2 4840575.2 5689606.2 2424932.7 3354881.1 3681381.8 2671510 0 5758976 5366835.8 3170950.6 4562570.7 0 2933720.9 5512544.2 0 0 2611882.3 2954603.9 0 0 3507114 1806918.6 12821276.5 3531822.5 0 0 2362148.7 8424961.7 4941624.3 0 3777939.5 7779240.9 2649314.4 0 3920957.3 6162524.9 5396753.8 7600971.5 6071711.5 5798588.1 5319309.2 0 0 0 4082985.7 4948672.3 6348380.7 4498945.7 3086178 0 3711067.3 3740169.2 3625825.4 0 15262901.1 2985749.3 0 3309960 1382757 3713251.2 4108715.5 5039760.3 4079545.3 3910637.1 8808481.9 3308411.5 3967575.3 3393881.1 2978574.7 0 4756889 0 3657058.3 4241171.6 0 0 0 4515560.9 3696330.7 3195837.3 0 3248501.7 4945056.5 2871162.7 5296331.2 5831890.1 6453420.7 7008481.9 5228176.8 3970640.3 0 3912963 6596553.1 4834663.4 4034627.4 0 3342609.9 2464000.9 5348149 3807211.5 3729245.5 4014514.2 4353873.8 7436492.8 3421375.7 3072828.3 3714013.5 1975567.9 2485730.2 3092773.9 4938551.2 5380921.6 5607297.9 4102939.9 3438951.1 3932107.8 5028015.6 4022097.5 3122488.1 6634617.2 2524000 15325090.7 1807083.5 2807419.4 4058426 3398287.9 5031578.6 0 3487218.3 0 3710307 3588324.3 4506395.9 3395975.7 6440201.4 7184762.2 7007587.1 9769197.3 5833626.9 4965242.4 0 0 0 3322176.7 1755735.1 3258129.1 0 8477332.4 2246368.6 1555043 3900359.8 0 4533242.1 3404329.4 0 6180843.6 3447690.5 4048857.3 0 3476825.1 7442337.9 6488999.6 0 5019491.6 3019293.2 3711787.2 2356002.2 4236091.5 4137288.9 5594156.6 0 2302547.9 0 4287427 3608631.9 4210486.8 2681951.3 2851559.6 0 2530879.3 0 6012077 5186046.8 9086419.5 9683763.4 1034.6461_41.6 C08834;C16500 Polypodine B;2026-Dihydroxyecdysone 2M+ACN+H;2M+ACN+H Multiple NA;NA 1034.6461 41.6 4;4 1034.7692_65.3 0 2969696.3 0 3510098.3 3669798.8 3563987.3 3229932.1 3478771.5 3337170.2 4177874.6 4054998.8 3843413.9 3329097.2 3756530.5 4406389.8 3410306.7 4038528.8 3845253.1 3579617.9 4130238.6 4199535.3 3668495 3746055.4 3604735.6 4413189 0 0 3317415.3 6139166.2 4224967.1 3834968 3794658 8500904.6 3760573 4091524.7 3840435.2 3423789.7 3119035.1 3475034.5 4023789.2 3276000.5 3668102.5 3806622.3 3771911.8 3692180.5 3499521.7 4143658.5 0 3613736.6 3391477.6 0 0 0 2322596.3 4430305.8 4241837 3829921.2 4354764.1 3589064.6 3574571.1 3798599.6 4228677.6 3933838.9 3185244 3438876.7 3412108.8 4873690.1 3502573.3 4408754 2765177.1 3949058.4 3633870.3 3382228.5 5072969 0 0 3086935.6 3267572.9 4089888.1 3569868.5 7492849.4 4175834 0 3768641.9 3362701 3085235.9 4172173.2 3768354.2 2787803.6 4533892.5 4263969.7 3105255 3129220.1 3111638.9 3796582.5 3865489.1 3686543.5 0 0 0 0 3733275.7 0 3895251.7 3110580 3920283.3 4078878 3990851.7 3931306.5 3987411.1 4532895.5 2808301.2 4590605.4 3274181.9 2411270 4049483.4 5572731.9 3844696.1 3529945 4221303 3779869 3864613.8 4758681.6 0 4986279.9 3911340.4 4140019.7 4248583.2 4498269.1 3290904.8 3513323.6 3435207 4118096.5 4335319.5 3783244.9 3705845 2810691.8 0 2982751.1 4153992.8 2804915.8 5483145.8 3210085.1 2845900.6 4389875.4 0 2149232 0 2112001.8 0 0 0 2769308.2 4203960.6 2627483.8 3871012.6 5577745.2 2698265.4 3127435.1 4556480.7 3811252.8 3730424.4 3461625.3 4806600 3887078.7 5065542.1 3996139 4821599.9 4658926.3 3049443.9 4298736.6 5117791.8 4217522.8 0 1956386 4158265.8 3846217.7 4081557.1 3739093.3 4372237 3779549.1 3799580.3 4149774.5 2821506.2 3081857.2 3522755.3 5006791.2 2573297.2 3947521.1 3683680 3907133.2 2820241.2 3310482.1 3150957.3 0 3614840.4 0 0 0 0 3342976.6 0 3332805.2 4303291.7 4383917.4 4002110.9 3413876.5 3887542.5 3084740.6 3456827.7 2907238.9 3678848.1 3861436.3 3161169.1 4198490 3368379 3577370.8 3241456.7 4275746.6 4438400.8 3186738.5 3595459.6 0 0 3821384.8 4320577.9 4130786.4 3894476.9 3166959.7 4026824.1 3943818.1 3235088.4 3981661 3901696.2 0 4126185.5 3616336 3770805.1 4279183.6 0 3914442.6 3151068 3940756.1 0 2762338.1 0 8288151.8 1034.7692_65.3 - - - - - 1034.7692 65.3 4 1035.1481_41.6 0 1507764.9 4020156.6 3420312.3 0 0 0 5047939.5 1988292.5 11547796.5 2242943.3 0 901003.2 0 0 0 7264722.5 0 1620962 0 0 0 5812891 0 0 3625272.3 3890269.1 0 0 5739549.6 0 5100271.2 0 0 0 0 0 0 0 9655992.3 0 0 0 3409497 0 0 0 6015514.9 2972918.5 4294616.7 4119730 2087411 3459126.4 4727996.2 9261901.6 2183808.7 3011774.1 6341201.8 0 0 3739870.9 1816253.7 3491434.5 2213529.3 0 2848629.1 4715711.1 0 3943616.2 5550328.6 0 0 1563204.9 0 4393694.3 3239196.7 0 2770474.1 0 2387399.9 7788942 0 4878745.5 0 4375530.9 1989102.9 13148228.3 0 0 0 4631657.9 0 3447886.1 0 1312850.6 0 9481910.4 4698577.3 3886782.6 3923745.3 5329119 4935713.5 6112065.1 4137542 3025153.6 0 3788790 4969034.7 0 607514.4 3116621.9 0 0 0 4039829.8 0 0 1455278.1 2885285.7 2571483.8 269525.3 3520804.6 1861361.3 5550495.3 4172794.9 0 10228585.4 2931270.3 1218333.7 3110528.6 0 0 4589541.3 0 0 0 2843613.7 0 936113.7 0 1756948 0 0 0 7951531 0 5890114.2 6392029.1 6230699.7 3837587.3 3288496.1 3331200.6 2004682.3 3233883.3 3669002.6 3609426.9 0 0 6544653.8 3284508.7 9396744.3 0 0 0 3528290.5 5378057.7 2988584.5 0 0 0 1861053.5 1109415.6 5271246.4 3779447.4 0 0 2117049.8 2491986.6 3934476.8 4374407.3 0 6581614.1 0 0 0 0 0 0 0 0 9164606.6 3151789.3 0 0 4464348.2 291546.6 5591231.7 6644992.4 5090795.5 6559156.9 4390709.1 4989605.2 2505312.7 0 3514970.4 3011019.8 12672424.1 2154868.6 0 9526575 0 0 0 1640854.8 0 0 4184324.8 0 2678937.8 3216048.2 0 0 5032175.2 4714031 2678934.3 0 0 2770748.6 4124115.3 3460221.2 2257125.8 3723851.8 2038496.6 1310481.9 0 8269596.5 9853833.8 3641277.8 0 2522961.2 0 3021370.3 0 3946896.4 4470221.2 5642058.1 0 1035.1481_41.6 C10230 Geraniin M+2ACN+H Unique NA 1035.1481 41.6 4 1035.6508_41.5 0 5434986.6 5881090.2 6658989.8 0 2088985 0 3745924.9 0 6687741.9 6558903.1 0 1081334.6 0 0 0 0 0 0 2202668.9 1777678.2 0 0 2148432.2 2965785.5 5914098.4 6833879.8 0 9419364.7 0 0 1526176 0 1820243.3 3647498.3 0 384813 0 0 582614 4743205.9 0 1464364.5 4563627.2 0 4160016.3 0 0 6075327.9 5687252.7 6909705.4 4989823.7 6916497.3 7065021.4 3093453 364686.1 3456754.8 6631526.3 0 3751614.1 2343380.5 3175018.5 1821052 1648047 4722872.2 2412256.9 3827418 0 2889630.1 0 0 3367316.6 0 0 7327242.4 7183153.3 0 2910639.3 1032210.7 2810731 0 1519622.5 2529777.4 0 0 8504080.1 0 0 1015851.4 0 2133265.8 0 3225603.3 0 0 0 5791728.7 5314579.6 6531649.7 7328076.1 5250183.6 5683593.5 5193947.8 0 0 3098965.8 3902938.5 3848685.8 0 2023781.3 5272551.3 0 4033317.5 1357839.3 2384905 3761345.4 713023.3 0 3546970 2352493 0 4220172.2 1945918.5 4981520.8 4777213.2 1952468.4 7815157.5 2034687.6 4715448.9 2594869.9 3759673.1 1840724.7 12313809.8 9371506.3 2826693.1 0 0 0 2343515.9 0 2512764.5 0 0 1833315.9 1777116.8 3519833.7 5570776.5 7203228.9 8228150.4 4272214.8 4443205.1 3681769 5010571.3 3172990 3283613.9 5485338.2 0 4425370 0 3394658.3 3459310.7 2686804.3 2660676.5 3285503.4 0 3588679.8 2522039.8 4174251.5 3773100.2 0 0 5390507.6 3998157.8 4110614.6 4106256.4 0 3160561.4 3729841.4 3147120.3 3071369.1 16108717.9 3552563.5 0 2673262.8 0 3191990.8 4330001.9 6083622.1 3225341.8 2898389.6 2848978.4 14669465.2 0 0 2968077.9 3090273.8 6147576.3 5821194 5041891.4 7329517.9 5743985.2 6259285.4 3193402.7 0 7234779.4 0 0 2810486.3 0 0 1381912.2 2186629.8 6014536.5 3043335.3 2315543.6 1410484.8 1751627.8 0 3240034.6 2341572.9 4392238.4 0 8469705.4 7377988.4 0 2342263.2 1923351.7 0 0 3002583.9 5530949.4 3514905.4 0 0 0 0 2311979.2 1750585.4 8687363.7 1185825.8 4248739 0 0 5838710.3 4867367.3 7179908.4 1890879.1 1035.6508_41.5 C16886 Gambieric acid B M+H-2H2O Unique NA 1035.6508 41.5 4 1036.1583_41.4 5440103.7 9351894.2 0 5302402.7 0 0 0 0 0 0 0 21743253.7 0 12202415.3 0 0 6427694.5 0 0 0 4386486.1 0 0 0 6848646.7 3000995.2 3613384.2 5405570.4 1359918.3 0 0 0 16255777.2 0 3080211 4307359.3 0 0 0 0 0 7262604 0 0 0 3151680.2 0 0 2303488.5 3836467.2 4427394.9 0 3447138.9 3323039 0 0 0 0 0 0 0 5399541.6 0 0 0 365194.3 0 0 0 0 10323788.2 0 4835871.3 0 9416474.9 1294341.8 0 0 0 0 0 8381706.4 0 6427335.2 0 2616665.3 16300664.6 0 15332287.2 0 0 0 0 0 0 0 0 2615420.9 2389046.5 9902248.6 13335032 5371337.9 3848481.2 0 0 1460094 11377047.6 0 0 5174914.8 0 0 0 0 0 0 0 0 0 0 145486.6 0 0 9470814.8 0 0 0 7050907.3 0 0 917943.7 442305.5 0 0 0 0 7002468.7 0 0 3987780.1 0 0 5850421.7 0 2102243.2 0 11074873.5 7794348.6 4884397.1 0 3270633.4 4885953.7 0 0 0 0 0 0 0 0 0 0 0 0 0 2587965.9 0 0 0 0 0 0 0 3176222.9 2693554.3 3468964.8 0 0 7422214.4 0 0 9172398.1 0 0 0 0 12188839.8 0 16651620.7 0 0 0 0 0 0 18228855.1 4717958.3 3714343.9 0 6667991.8 4965139.6 7139855.6 0 0 0 0 0 1785713.9 0 0 0 0 0 0 1222265.1 0 7633137.6 1984010.8 0 0 0 0 5963523.9 6992968.3 0 0 0 0 0 0 0 0 0 5798548.5 0 0 0 0 0 0 0 0 0 0 0 0 0 1036.1583_41.4 - - - - - 1036.1583 41.4 4 1036.2419_56.3 0 2805635.9 2553774 3257005.7 0 2414489 1541535.4 781242.9 3684198.7 0 9447400.6 2821967.9 1000383.9 1513675.2 0 2038215.9 0 1553342.3 2102698.7 4661821.6 5933411.1 7463871.6 6982724.1 14397111.6 1732994.1 2944237.6 3247222.8 2554401 6579250.7 1533489.8 5023839.2 1750799.9 1702580.6 8518941 0 0 1171233 1552796.9 2004459.2 3652459.9 0 1642672.1 5637139 1168221.9 0 0 12279321.6 1212911.6 3182184.5 3061405.3 2842883.1 2638997.3 3022647 2712743.3 4941394.2 0 4502459 0 0 2724883.9 0 16268389.2 1642533.4 1647709.5 1771698.1 8297829.2 2920960 10205264.6 5730688.6 0 3191264.7 1627787.2 0 4613897.9 2332324.7 2304779.3 9064143.8 1526145.3 0 1650602 0 0 1741413.4 4365835.3 1048255.8 3948327.2 0 4440612.6 7425171.2 1821514.5 0 0 1679807.9 860997 0 1068176.2 0 2171999.8 1890064 2632100.3 2775813.5 1883848.1 2548783.2 997104.9 1252105.5 0 11166191.5 0 0 0 10589174.9 2974058.3 0 6434155.8 1185004 0 5177079.9 9171056.2 1058630.3 0 2537559.5 0 9174296.2 1736271.2 1223185 4337140 3792226.6 1026954.4 0 660940.6 0 1385004.1 712085 6234064.5 2233528.9 0 0 0 1029486.9 0 5558986.1 4284939.6 3910340.3 0 7139551.6 633081.8 2930100.5 3023870.8 3741375.5 2379488.2 3102152.6 1474100.7 1372284 0 1578965.8 0 4013794.9 1085573.6 1208451.9 5339577.4 1436284 1114799.7 13375860.7 6169025 1261706 1556846.4 2296798.2 8811867.8 0 7084873.8 1924348 0 6308547.8 2817403 1717115.3 0 10520545.6 0 0 1392734.4 0 7212743 1173143 0 0 8456535.7 10012652.3 6927890.1 1057857.2 911510.5 0 0 5743914.5 0 2540519.9 6113035.1 2797954.9 2373504.6 1857052.1 2274263.2 1968815.1 2216730 0 1339189 1776383 0 4137635 777480.4 12194208.9 0 4082248.7 0 1908303.6 1413724.6 3324209.6 2468148.3 0 820491.1 10957859.1 3594183.4 9623961.3 8221029.3 2144123.1 1892821.7 8117949.3 0 1226530.7 4220217.6 0 0 0 1725175.9 0 2606202.2 0 0 4071245.6 0 5974218.7 3083537.7 0 1166833.6 11134766.7 1924512.2 1794968.8 2500886.6 0 1036.2419_56.3 C15976 2-Methyl-1-hydroxypropyl-ThPP;2-Methyl-1-hydroxypropyl-TPP 2M+ACN+H Unique InChIKey=SSYCSHKTIOHFEZ-UHFFFAOYSA-O 1036.2419 56.3 4 1036.3315_55.8 2667737 2557794.3 2908904.1 2138284.8 2986669.6 3895370 3823725.3 3155542.9 3405624.9 3660374.8 3703468.9 3111226.3 3408592.1 3191529.8 3181133.2 2898107.2 2930358.2 3161190 3351231.6 2774203.1 3444642.9 3028042.5 3440626.3 3301030 2969090 1882020.9 2593074 2635833.8 3309941.5 4335447.8 3056413.5 3697785.5 3551078.7 2842059.8 3355007.9 3197724.8 3548703.1 2609000.3 2869963.7 3007913.8 3759786.2 3717715.6 3383214.5 3480544 2646339 3490869.6 2355974.2 2227732.6 2978983.3 2387761.9 0 2360139.9 2276255.3 2567886.4 3393203.9 3524877.5 3395107.3 2979288.1 3120171 2578588.5 3806706.2 3249649.3 3197647.6 3447491.6 3345300.6 3329281.4 3266639.5 2801817.7 3619739.1 3397023.1 2741661.7 3051215.7 2693629.5 3867243.4 2869596.4 3011745.6 3441796.8 3773339 3121195.7 3324916.1 3710456.1 3954855.7 3614566.7 3354275.5 3156499.8 3311383.8 3045019.3 3187483.4 3668357.8 2770167.9 4000834.7 3033386.6 2541611.5 2374992.6 3627198.4 3389315.8 3336555.6 2178513.6 1824903.2 2376725.4 1937174.6 2417785.6 1997163.9 3055925.3 3054712.9 3130866.1 3601250.4 3296648.3 3160864.4 3684878 3951709.7 2977355.2 3764627.3 2950409.5 3378414.7 3276820.1 3830320.9 2928798.7 2803397 3639178.9 2847341.3 2290219.3 2983623.8 2306494.1 3235872.5 2511041.4 3401971.6 2574865.7 3004369.2 2852513 3435811.1 3289907.3 3223455 3632376.5 2716606.7 3115671.3 3484230.5 0 3518460.5 3399613.2 3560975.2 3460721.6 3498078.3 3385308.6 3624567.8 3852160.6 2793928.4 3203893.8 2043765.4 1468232.5 1948644.5 0 2701433.2 2824311.7 3062617.5 3609914.3 3295074.5 2742629 2550486.3 3191368.7 2912873.2 3638217.7 3200666.4 3197346.5 2934630.9 3654191.9 3139620.1 2667847.8 3592517.8 3678307.1 2701266.5 3309810.4 2887575.5 2790826.1 0 3666634.5 2449870.9 3675506.4 3922056.5 3461740.6 3259468.5 3173453.1 3079377.9 3828610.3 3542886.5 2505404.2 3372879.8 3022906.3 3189507.8 3174216.9 3475936.7 3134995.5 3111060.6 3191720.5 3131859.3 3850766.6 2511243.1 2915886.5 0 0 2456439.9 2204210.1 3587678 4113810.6 3219478.9 3068678 3052717.5 3115895 3203660.8 2918497.9 3129794 3342896.1 3396570.9 3913275.6 3119462.1 3740973.7 3692469.7 3453164.7 3365070.8 3411992.4 3400556.2 3827853.8 2698130.6 2386156.2 3274240 3579454.2 3700051.3 3136052.1 3219242.7 3168114.5 3071207 2881717.6 3229465.5 3224886.9 0 3042411.2 3295129.4 2656365.4 3630596.4 3571909.8 2992858.1 2993890.9 3268842 2188350.1 2134087.4 1676036.9 3522516.1 1036.3315_55.8 - - - - - 1036.3315 55.8 4 1037.6551_41 23013759 20727561.6 29056431.7 33498028.2 19263982.4 53122520.5 27495009.8 43272470.3 50893636.7 49012490.2 18006276.7 42834425.2 32578274.3 33361136.4 22582280.5 16749685.7 15889462.6 30472760.8 54192069.7 29803528.6 20235913.7 49121219.4 23349804.1 30155064.6 33721037.9 25455678.5 34770135.9 66704383.9 57374255.8 37880409 17408381.1 35629179.7 36737977 21816853.1 25931170.5 27154727.8 32792907.6 49698267.6 37155946.7 42311561 46992200.9 30067875.5 17503403.7 26565841.3 50318493.2 43266130.5 21772667.5 15799061.3 29027228.3 36151352.3 23100394.2 20778849 20065567.5 33160030 52077434.9 40257430 55623121.3 57823431.1 19467091.1 39052181.6 36402759.3 45421461.9 45101908.2 50425637 64428119 20630748.7 49215545.7 17778991.7 21215652.7 25907986.4 54054766.9 37330415.6 24314526.8 15173801.3 33881260.3 33929105.6 32751548.4 29426941.5 23389328.3 18657006.5 27721763.4 27961320.4 24813397.9 12928123.5 41250547.9 47204840.4 44913702.4 39168201.2 34415245 18486078 33120375.9 45448056.7 31914728.5 20138029 26262498.7 36193513.5 27645175.8 22172677.5 29180049.8 22667444 17820240 33840057.7 19597479.8 26127531.7 39340148.8 52212063.6 28429949.5 42607384.1 17372238.9 42652921.3 33190600.4 68998613 42512199.4 0 31224379.7 0 18884190.5 41675298.2 34903689.7 22373962 19110696.4 41878822.8 42404004 32688072 40611090.8 35515042.7 52963410.6 28061145.9 31935073.4 36923950.4 33950605.9 34872901.8 42329517.3 78335665 11773877.6 26126040.4 26552924.1 0 22289424.2 32426658.1 33406721.5 23571580.4 24946338.3 23347683.6 28208374.1 26938001.6 33291317.5 31658093.5 25403209.4 17930733.1 19191328.9 20618417.8 30127780.7 39612527.6 13895768.3 38774050 35284481.9 26354809.2 26874455.8 19278671.1 45662035.1 29254128.3 32629053.7 36079429.6 59756149.6 47886863.6 17349474.2 26177880.6 59987366 20179299.8 20026079.1 52498433.3 46672557.7 24202448.8 25798748.6 37863297.8 34881168.8 38335191.4 21203030.3 28576520.3 65612558 26108890.8 37960655.2 26788770.6 23280925.9 40248887.5 48675360.2 52891490.7 44698229.2 34213772 30970488.9 32970073.5 37022115.5 24511049 54299688.4 29933375.7 28755469.6 35063391 18001212.6 19561752.7 31502997 14066950.3 35684096.6 27062897.7 40766473 42801635.3 11778619.7 35835417.5 53351721.2 25013434.9 27934684 29409099.6 65814067.1 40767160.8 26844731.3 33196211.7 26977023.1 42177716.9 31962214 59072870.9 34751720.1 22651945.7 32121782.7 32376878.9 24370826.9 40912501.2 36254539.4 32976483.1 24960381.4 35072714.9 23337033.7 31812588.6 47820781.8 11240153.6 0 36703068.5 69437980 41144605.2 29419609.6 28810543.1 53463588.3 22213986.6 34970947.8 28519328.2 25462028.5 17160081.7 40964265.3 1037.6551_41 C08798;C08803 Cucurbitacin F;Cucurbitacin O 2M+H;2M+H Multiple NA;NA 1037.6551 41 4;4 1037.7854_65.5 8686453 4623368.3 9030827.5 10540562.9 6913870.1 5454248.1 7684421 9029459.6 8508055.8 9628352.2 8270178.3 5985156.5 3015344.4 6567908.3 10035028.8 3144056.4 5191731 6052625.7 10236123.4 7559084 3587299.1 5522458 4432597.7 11496343.7 7840726.8 9467903.6 8407066.1 9713714 6143834.1 5194052 4897246.1 7432627.9 3415370.9 3181108.4 7321228.5 6419816.5 6117958.7 8954677.5 2778936.4 10293764.9 6061744.7 6379880.8 2971672.8 5971833.5 6282364 5836910 5726337.5 4770880.8 8907370.2 10146170.8 5490827 2004639.3 10082037.2 11415564.3 11533232.9 10538256.8 6164112.3 7900271.3 4672850.4 6899651.2 5841171.8 7528054.8 4341192.3 4914259.5 10567946 5536068.4 4285370.6 6501236.1 9127472 5534685.7 9185118.4 6622086.3 9074389.4 5114303.1 6404731.8 7677867.3 6107441.4 7323781.5 5683254.2 4460515.3 5797668.4 7621580.6 11058642.1 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15513048.4 20054344.4 4578013.2 15750113.6 10424427.9 19657577.4 17085656.2 21118737.3 0 0 15881519.4 0 19539637.3 14446219.6 17414285.3 15482796.1 0 16550896.5 0 17912464.8 0 11229291.6 20310775.9 16244381.8 0 18295748.8 13373153.9 19525311.4 14681473.7 18956793.5 0 18238265.4 0 3838898.8 0 13654720 22181271.4 14078458.6 0 15018655.8 18519142.2 18604525.2 19171321.4 0 0 12463944.2 0 0 0 15626333.5 0 0 0 0 4657258.5 0 0 14792134.1 0 16835561.8 20656912 19997053.8 0 17815702 0 9920278.2 0 0 13256065.2 0 16740013.9 16196516.7 0 0 19091661.2 0 19501155.7 15451633.2 13109902.5 19018618.3 0 0 0 17188101.7 16539161.8 16899281.5 0 19212931.8 0 16811919.4 0 0 0 0 0 0 0 0 0 0 0 0 8841548.1 20641767.9 0 0 0 0 0 14752439.8 18414570.3 12097231.6 0 0 7756429.1 0 0 0 17260822.6 0 0 15759289.6 0 0 0 16576559.8 0 15895769.9 0 0 0 0 0 18047498.8 16679530.9 0 12078198.9 16287529.7 8427098.9 15062195.7 0 10602675.8 15702388.8 14096693.4 18987968.6 11191842 0 14515553.4 15637014.7 0 9463707.2 21217777.6 14971998.3 0 15094881.4 0 0 0 16270853.3 14371224.6 20460639.9 9818556.1 0 15065665.9 0 17395974.3 0 21235826.3 14053427.2 18849829.9 0 0 0 0 17116244 0 20551130.3 18650772.1 0 9584705.9 0 0 0 18282790.8 23704614.1 15206977.4 20101318.8 17663687.1 18198119.6 0 0 0 0 0 0 0 16808575 11248513.8 0 0 0 0 15030452.2 16997678.1 0 18418643.4 18124245.4 0 0 13585828.6 15974038.2 11205671.5 0 0 17119756.6 0 18356510.6 0 16545084.5 0 16454846.5 0 11484734.4 0 6335209.3 14127824.5 16099274.9 19174894.4 0 0 23317285.4 18018855.8 0 0 1038.2887_62.2 C05260;C16331 (S)-3-Hydroxytetradecanoyl-CoA;OPC6-CoA M+2Na-H;M+Na Multiple InChIKey=OXBHKMHNDGRDCZ-UOBIXJHKSA-N;InChIKey=VWFUYQVGVAEVNH-ZAPFENOOSA-N 1038.2887 62.2 4;4 1038.325_60.5 6159065 0 19398656.1 0 11274567.2 0 17670802 0 0 0 0 16317099.5 16040697.3 0 0 0 0 13671670.9 0 16765853.5 20545144.8 18314799.3 12691649.6 11485708.1 20396263.1 15703255.2 0 16219780.8 17999079.1 18306050.6 11563212.5 17703072.4 0 0 0 0 0 20633229.6 0 0 0 0 0 5763500.9 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32864621.1 34806141.6 11955624.1 32150007.5 31895597 31784359.2 36835580 31152224.9 31405057.8 34095287.7 31294704.9 31326405.4 28927398.7 32146756.5 26548463.5 26925122.6 29411055.7 28199430.2 35110174 26324076.1 31544085.5 29943303 31332862.1 29335138.2 30572471.5 30311263 42876077.8 30192897.8 46201265.5 30606021.3 36087387.8 32966943.8 34556879.2 46506553.6 28629183.2 32752092.9 34064937.3 33343419.7 30855851.9 31742178.8 30452136.2 33281220.6 34217198.2 35973150.6 32991092.6 34330248.3 36489845.2 32981626.4 29976679.2 31377617.3 33094040.2 33478658.6 34686531.3 33699689.7 32148240.2 34145384.6 33374803.4 33795409.6 31100634.5 32197823.1 33074415.7 30166968.9 21220585.1 30464613.6 30275507.7 31958752 30312915.4 34208214.3 27979167.9 33621639.7 33929488.1 28517609.9 32812022.9 34581844.4 49737665.6 33909532.3 31782206.8 30459698.9 32015755.4 32753734.7 31343695 34769142.3 33960134.5 33936854.8 34250420.7 34570203.1 30851915.4 30384602.7 30649970.7 43819017.1 31610797.8 38816289.6 30908639 31594296.5 32961837.1 31720111.5 32311931.5 33931023.3 32487458 16396141.2 34468701.2 33050639.9 32057205.4 34929905.7 30969386.2 31683065.7 28422567.3 33816222.1 31018365.2 29982905.8 29643180.6 30664890.4 1042.8009_65.7 - - - - - 1042.8009 65.7 4 1043.3024_65.7 18548565.8 19658667.6 15670601.1 18701791.7 14392048 16842444.4 19007755.4 19922338.8 23680753.3 12735346 20942529.1 21592692.2 5650764.9 12929257.4 14374402.5 7236586.6 7904962.8 10820441 22352501.2 5661784.4 18681782.6 15791441.9 8241566.3 7952273.3 15731217 18708434.5 15930509.6 12104176.7 12667795.9 7625118.7 11031424.8 7083665.1 12325679 9158733.1 9786612.7 11048378 11065243.8 19587464.3 5618214.2 14934319.5 9860515.2 5446638 5843816.9 10497266.6 9854754 11101305 13980596.7 8021334.8 21589982.3 21535456.8 17043695.1 20893021.8 20412749 24660103.3 7305166.2 8250615.9 17201675.2 8376900.2 4547753.1 6214982.1 18565718.5 14740427.4 5851531.4 12057541.2 14175875 17984375.2 12182288.5 10426191.8 15350141.2 15562622.3 23741813.2 12726727.2 24141482 20968055.9 15347081.6 14479373.7 20400810.5 17100731.4 10416377.6 12155359.6 10548786.3 15108130.9 15286537.9 16993125.8 2236135.4 12531163 8130342.3 13224017.4 9993112.3 6619493.3 9799489.3 13212453.3 10480050.4 11163639.6 11057125.9 12922680.1 10570539.4 14213319.1 16128694 14351544.2 18219811.8 14154747.9 21951622.6 17431054.7 24264377.6 22817441.6 15290251.7 9810684.3 12478390 14232958.5 11005883.4 8228938.7 15958311.6 5371521.3 8309298 12825738.5 11876065.2 5810714.3 9098147 9079461.7 10734219.4 6246471.8 16087804.1 14316259.3 12655196.7 12315404.4 14795915.5 5847777.5 12334558.4 11992676.8 18360375.3 6150161.9 9730236 11902818.5 13735980.1 11966227.2 13021356.1 28559373.5 16613721.1 12259579.6 14163513.4 18303668.6 5700308.4 9363576 6479664.3 7895412.3 14371936.3 22725679.2 17401037.6 17533365.4 7538210.2 15306217.8 18714859.4 19129599.3 8746463.6 3862784.6 13718668.3 19447136.4 3466925.2 3670367.1 12656513.9 9285821.7 11506258.9 13005772.5 10497435.1 15377592.2 12966378 10980338.5 12509183.5 12286880.4 18101328.8 12539013.7 15279445.6 20138415.5 9741070.4 19916228.8 4370017.2 17074371.6 5182793.8 21152299.2 12690233.8 23094645.5 9288973.3 12177526.1 23995833.5 16765543.3 17287795.5 16201693.9 10424539.3 18606453.7 12211909.1 18749494.8 7830170.6 10285056.6 8300826.5 13794839.3 16893464.2 14497797.7 22027443.7 16010531.5 19168330.3 21198462.9 22079375.4 13026794.1 15095668 22885031.2 12341501.3 17241153.3 14322753.1 9942027.7 13773877.3 12355901.6 14323379.8 11617241 18169458.1 9482419.9 19294180.4 11241202.1 17216801.5 17077451.8 4917927.1 21555575.3 7612334.1 20595212.7 15984482.4 15608818.1 14898729.9 15509580.7 16822007.2 7723492.6 10885505.9 4756388.3 8536794.7 10212710.4 1487045.1 8572260.9 9006074.6 11800827.3 12825830 13517004.6 22075416.6 3892545.7 7098475.3 9494611.1 18644019.6 21036164.1 15267320.6 1043.3024_65.7 C06432 UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanine;UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanine M+H-2H2O Unique NA 1043.3024 65.7 4 1043.7047_40.1 85531730.2 108170173.8 115526492.6 106563445.6 86166289.8 102061078.9 85416132.5 135128237.8 141926772.4 118288382.5 73785796.3 43345697.9 68255961.6 115193667.7 0 75041484.2 0 81862541.4 154038434.6 93864904.8 74958388.6 133766072.3 133178199.2 72606369.5 67132521.6 125438602.6 126752448.5 137412644.8 179340145.3 96285576.3 28736495.3 141742743.5 80581690.4 68109892.3 115422047.6 91464617.3 0 133071811 0 118297017 136354868.2 112591963.5 75211361.7 82734490.5 106862065.7 115091252.6 86743116.2 120318082.3 104491633.2 104627544.6 123160025.7 100558193.1 109926088.3 120151207.3 94960311.7 117384853.5 114714725.7 104390675.8 53034974.8 92953681.7 122757240.2 109498531.8 137150616.1 126919825 149092702.3 79340916.1 146986560.7 25027431.3 76988306.9 75396080.4 108751711.1 111178733.3 70782490.7 80128696.3 109208839.7 119576622.4 105464920.2 86733905.2 0 115957648.5 169306312.9 93214950.3 88353919.2 37164342.8 122290642 152575762.6 129672462 108008078.2 105100243.5 73250270 113120687.1 167147613.5 73319228.5 132306213.4 45483287.7 111058332.9 85829106.3 109483809.5 100317188.9 108972041.8 103961260 124235856.4 127674832.5 110271750.4 76915798.4 70633763 0 119873714.8 85009956.7 151671466.8 107560673.7 145114134.9 0 108664643.6 80804193.7 91891872.7 82093840.8 86320971 142926398.2 95143636 86461553.7 116558161.9 154128212.8 132292707.4 0 121657322.5 103786636.3 126784118.5 77479905.7 103751259.1 30047068.9 62463421.9 108657618.5 148954153.7 98713758.6 84867265.6 63228526.3 0 118038590.4 127894648.3 51320158.8 151758881.8 66792131.9 53252966.8 101796085.8 110674674.1 134210725.7 132069749.5 98425520.9 122954772.1 131493953.5 128656414.3 81830694.1 67960979 58914529.5 91759458.8 96779559 67309908.8 57815918.3 95473045.8 120377845.3 90313204.5 71951078.5 43198309 104791329.1 142248899.6 78438950.3 68558435.7 154681923.9 106830558.8 86697285.4 89546401.2 90218329.8 138141674.8 130263802.7 142078948.4 83411994 107862683.5 99784565.8 127136315.2 115456328.6 119679520.3 52534852.2 120212883.3 76554020.2 83800623.7 154548350.7 113967675.1 99874701.3 101745203.4 110703140.2 45515594.6 89808971.7 94200513.4 138184842.6 129360737.5 151178993.8 158520250.5 107985978.4 87541599.8 135021005.5 137147607.4 126773253.1 53824888.6 89658005.1 142971491.2 65491555.9 71026996.7 107114980.9 48642827.9 120938212.7 163876670.7 121673041.6 110610976.6 76247815.7 65491284.8 108386291.1 0 0 90610687.4 130749356.7 39323625.1 119706525 107978257.3 51597237.6 113618003.2 126447182 84071586.4 0 85333629.7 102533979.2 115246501.4 132406892.8 0 0 75346332.7 95005757 133795779.2 75876978.5 71694397 123436485 112761538.5 115825170.2 123874788.2 130042184.5 119918352.7 124907654.8 1043.7047_40.1 - - - - - 1043.7047 40.1 4 1043.8048_65.7 15045831.1 14128908.8 19098626.7 20280156.4 15510800.5 12629299.4 4134776.6 18214379.7 18278311.4 15898140.6 22251061.2 24172685.9 11143439.3 12162335.6 7902837.9 7928163.3 4272573.9 15922715.4 14159084.6 15593393.4 12137337 13919767.8 10098098.8 8490170.4 19010251 4859523.7 15768712.3 18533457.1 18263908.7 7695647.8 12114936.7 15783285.1 12161073.3 9333944.5 4837907 8352024.5 8270808.6 23627059.7 11295727.4 9291986.4 12570502.8 12951371.6 5028322.2 13300814.9 5681926.5 8866162.9 16183869.4 10667635.9 16274801.2 18943435 10917950.3 21999375.2 22801433.3 19161017.4 14771794.2 10043586.8 17591284.8 5322853.7 7151354.3 4561351 11183344.1 14587921.6 7403897.1 10458742.2 19938740.4 21696621 20751126.9 7893332 10020735.5 19435592.4 9164143.8 20728747.5 12581805 5483516.3 14533714.8 18996230 11056073.4 20539963.6 19589401.4 11164873.5 11911927.4 7745634.5 15584370.8 10435663.8 14082327.7 12255419.7 15816843.4 8044181.4 8204244.2 7878625.8 16744671.1 10717476.5 14205737.1 8992043.2 15054919 11424604.4 8158198.2 14245191.1 14126864.7 4764842.6 15226725.6 15804540.5 20790063.4 20420790.3 12147439.1 6541077.4 9739197.9 13109519.5 15488034.5 15630094.6 11110768 13844908.7 13311959.3 5913847.2 11881150.7 6286059.9 14652250.5 6380791.9 15258948.6 13879347.2 13949160.3 9972063.5 0 6510025.3 17001272.3 16344650.5 8897256 13410932.1 23494327.8 6374747.3 9490150.3 7022321.6 21927512.8 10333620.4 6809729.6 9373553.2 6682601.1 5838576.3 12267114.1 6607021.8 12294875.1 13860202.7 15902688.7 17731642.2 6567907.2 12192980.6 16778736.3 24871104.1 22810395.8 15710809.4 23116674 11283072.6 12458502 6225329 7785527.5 18016326.1 17115688.6 13741384.2 17200219.7 4977394.9 12689602.6 5114808.7 12760429.9 10034391.8 8924681.5 10091053.3 6182115.3 9562681.9 9447772.4 14842934 13965418.2 10128517.3 10937787.8 12481456.4 17332696.2 15836231.6 25179398.5 18672144.1 17674310.3 13760941.2 9169621.5 14697125.4 17403715.5 12612945.5 15426572.6 23494090.8 11602882 6729911.3 5962758.8 10366686.4 6778203.8 10805767.7 10426938.7 5709654.4 12162147.2 10157682.3 20581331.8 10795682.7 21476513.3 9877609.9 5628682.6 16719814.6 6282408 7601046.8 13843204.3 20662929.3 11323974.8 13557405.5 13399771.2 20330886 9436808 5527238.8 14807960.7 15883482.8 18257387.5 9374810.2 14515878.6 16180469.2 9126129.2 10167774.2 17918336.1 20487056.1 23115552.6 22393035.9 8926661.4 14669318.5 9254161.2 8943514.2 10073480.6 15826273.5 11966260 18248617 8926575.8 5939770.6 2372403.4 9440988.8 16201116.7 18403581.6 10149881.3 5311938.1 12924778.9 11697069.4 8968076.5 15683481.4 14217024.4 22277155.2 17673215.5 1043.8048_65.7 - - - - - 1043.8048 65.7 4 1044.3049_63.4 0 0 9385626.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3927214.1 0 0 0 12554255.7 0 0 0 0 2779381.5 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 9228290.4 0 0 0 0 0 7658838.6 0 0 0 0 2481032.3 0 0 11995445 0 0 0 12154758.6 15910922.2 0 0 0 0 0 0 0 0 0 0 0 0 7393426.2 0 0 0 0 0 0 0 0 14146425.8 7079851.7 0 11678847.9 0 0 6118257.5 0 0 0 0 0 0 0 0 11433801.2 0 0 0 0 0 0 12344959.2 0 0 6615219 0 0 0 0 0 0 0 4182607.3 7182375.4 0 0 0 0 0 0 0 0 0 0 0 0 10248596.8 0 0 8047095.8 0 8871664.6 0 0 7987828.3 0 0 0 0 0 0 21570607.4 14206034.5 0 14163025.4 0 0 0 0 0 0 0 2844896.5 10925248.8 0 13336521 12550629 0 0 0 0 0 0 13206742.2 13282185.4 0 0 0 0 0 9427127.7 0 0 8773754.5 0 0 0 0 0 0 0 0 7079473.1 0 0 0 12036129.2 0 0 0 5903482.6 0 0 0 0 0 0 6505542.3 0 7154984.3 0 0 1044.3049_63.4 C08123 Bacampicillin hydrochloride 2M+ACN+H Unique NA 1044.3049 63.4 4 1044.362_56 6241582.3 0 0 6356350.3 4578299.5 1486211.2 1520017.9 0 5588683.5 0 0 1481947.3 0 1650806.7 0 1165961.1 1721439.3 936770 9066383.3 6063547.6 5902811.2 1450082.9 1276423.4 1232541 7379110.7 0 0 0 1098204.9 1712792.6 1388365.5 2038598.9 1314107.4 0 0 0 1121376.2 1316608 0 7160725.6 4563240 1841693.2 1565746.1 0 0 0 0 5325478 0 8858131.7 0 0 0 0 1578286.9 0 0 0 0 1675948.3 8877923.4 0 1117239.4 0 1417804.8 1436438.8 1901638.7 1632739.3 7619424 0 0 1611272.6 5318233.2 8969478.3 0 1688819.4 6146559 0 1368282.2 0 0 1766412.3 0 8724650 1530639.4 1583784.7 5334316.1 1713843.2 2142500.2 0 1835155.5 2155127.3 1420369 1732464.5 0 4907766.8 1514893.5 0 1451726.2 0 0 1400269.4 0 0 1983947.9 1865929.2 1691676 1577365.5 974494.6 1748663.1 0 1424692.3 1414692.3 0 1969940.5 1736542.3 1619762 8656870.3 5236818.8 1725577.5 1838495.8 5374430 1911183.5 0 1559541.8 0 0 1720632.2 0 1782272.3 5274543.1 8835193.9 1957093 0 6692449.4 1716160.7 1536820.4 0 1864616.5 1851894.9 0 7115489.5 1804426.6 1923245.3 1816650.5 6346432.3 9584973.8 0 0 0 1298230 1520317 1355102.1 1878189.1 0 0 0 1713719.3 0 0 1339227.1 1720873.5 3499706 0 1574114.6 0 1727639.2 6527559.4 0 1698094.4 1365983.1 0 0 0 0 7043459.1 0 0 9620450.7 0 5963626.8 0 1880472.3 0 1428610.6 1426012.7 0 0 0 0 0 8688859.2 0 1794005.1 5063986.2 0 0 0 0 0 0 0 0 0 1670370.3 0 0 0 0 0 0 0 0 1747322.9 3393719.7 0 1924688.1 8266104.3 3863382.8 896521.5 1754204 1815244.9 0 0 1705017.8 1420033.7 0 1846822.4 0 1439534 1955798.9 1388294.5 7061572.8 0 0 0 6006381.7 1867061.8 0 1971946.5 1710315.6 6692877.2 1700126.9 0 9773792.4 0 1600299.8 1044.362_56 C07297 3-Oxopristanoyl-CoA M+H-H2O Unique InChIKey=NQFYRDGBRBDQQG-ILYQRJAASA-N 1044.362 56 4 1044.6012_24.5 0 5706579.1 1215471.2 976042.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1282702.7 959824 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1397228 11153669.6 2807113.8 1252277.7 4693081.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3659779.1 0 0 0 0 455786.3 329417.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1116176.1 4621384.6 0 3030668.2 1012082.1 5739362.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 654300.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7883636.6 181325.2 1433875.4 1597792 1070517.6 2077877.5 0 0 0 691085.6 0 0 0 0 0 0 0 0 0 0 0 0 7405391.5 0 0 0 0 599976.6 5397228.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2892662.7 0 0 0 0 0 12568825.1 0 6260033.5 2940404.7 0 1090179.5 0 281834 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 837566.5 0 0 0 0 0 0 597587.1 0 0 0 0 0 0 0 0 0 0 0 0 0 2156304.5 11092829.6 3439019.6 634126.8 1044.6012_24.5 - - - - - 1044.6012 24.5 4 1044.7073_40.2 44707139.5 58975480 59491711 54319963.4 49528436.8 70584126.7 45716739.3 73441711 92712959.8 48949546 56549857.3 50874484.5 65147872.5 77633607.5 66879673.2 51966090.3 60300986.2 26979759.3 95095396.5 55500858.1 42606425.3 57980610.2 80956420.2 36228658.3 77903860 61242312.3 68872732.3 57417305.5 93110313.6 42744582.1 44769473.8 68585191 49767923 59938138.7 69516637.7 44008129.3 68644459 79539354.5 39896226.5 63870820.6 76489622.2 62134618.9 66292080.2 80267914.3 80364970.4 67990049.6 45561437.4 27247164.9 57187142.5 55420058.6 56714443.8 48324404.9 41508700.9 64758255.7 66299884.1 74227719.8 46902941.3 65335362.8 44454382.9 63332176.5 84232272.2 46064195.6 55829115.8 73012878 82977447.4 68066375.1 85103650.3 50433453.8 44350269.2 14928783.6 76383436.7 64701776.1 62290240.3 47307750.2 36113424.6 66689700.3 69822296.1 76299263.8 54445348.6 63413969.6 69786134.1 74844094.5 59624422.6 0 64292686.7 74769267.5 79043138.6 61426831.2 51914339.6 28630719.8 61194124.9 84772922 0 82334498.4 29548527.9 73301554.7 63509717.1 50132772.1 62021547.6 59372553.7 61398451.4 47316053.2 51675317.2 66580003.1 46216924 76518658 40003352.2 74918246.2 60734131.2 100658478.9 67030054.4 75052440.3 90161989.4 51934316.5 67108796.3 87149546.9 29555459.2 53979898.6 54816460.6 52139971 60954728.6 60214513.8 71201108.3 57333311.7 81246877.1 67067703.2 57329384.6 68512003.6 63908879 67177014.2 56293091.8 49098951.9 74294801.6 90452505.9 35816626.9 59727061.8 52653916 0 41612229.8 57751482.3 49653243.4 101371508.5 63813292 60933567.1 64879086.6 49452545.5 60495569.5 66260711.6 52765540.8 54368836.1 58738567.1 65885500.1 38787831.4 47408873.5 37030117.9 46562749.8 41520439 45056247.9 23605379.4 57661021.9 62070295.9 65674166.4 58007083.5 46766901.3 71837963.9 55569216.5 51132909.1 34841181.9 65452364.1 43329404 50288626 62104720.6 51635171.5 78767625.3 71564045.1 45844906.9 55492940.6 62162349.2 71873448.6 66812249.7 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6151665.1 6352911.6 6485568.1 6871878.2 0 6994636.3 6390675.6 5554842.9 6321599.7 6206354.7 6214618 6138447.5 6645138.7 5411348.4 6130368 49349126 6082154.2 1044.8051_65.6 - - - - - 1044.8051 65.6 4 1045.612_24.5 2150723.5 2995570.3 0 733203.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1993916.5 5062142.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3953933.3 0 4392804 4145005.1 2037473.3 2715123.9 0 0 0 0 0 0 0 0 8448074.9 0 0 0 0 0 0 0 0 0 0 0 847986.4 1194059.2 0 0 0 0 10727877.2 0 0 0 0 0 0 0 0 4329027.2 0 0 0 0 4107427.1 0 0 851395 2002827.1 2402840.8 3193386.7 4072990.8 6855612.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 469364.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1508792.8 2774619.4 4539872.9 0 1839474.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1227504.1 9303408.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1613137.7 0 4469008.8 4505649.2 0 362445.6 0 0 0 0 0 0 0 8900571.4 0 0 0 5920179.9 0 0 0 0 0 0 0 0 1427370.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3474566.4 2250219 5384100.1 338077.6 1045.612_24.5 C05845 N-Acetyl-D-galactosaminyldiphosphoundecaprenol M+ACN+H Unique NA 1045.612 24.5 4 1045.7173_39.7 67772357.4 92697223 95544257.7 108260835 28248003.2 51442945.4 60422830.1 72670950.3 71945431.7 57601132.7 35898668.2 45500183.3 42590253.4 56305423.6 34959050.4 44043710.7 27127003.2 31766577.6 63351164.3 56518880.3 40185430.6 68204612.8 63014768.2 30905298.4 59589798.7 110456183.8 111243033.9 49527308.1 65478361.2 38494949.1 31401435.3 70271243.6 49362348.4 35765141.2 72352707.3 49997935.6 23363872 60292520.7 54450402.1 50922043.3 68776347.3 61872595.4 31266372.1 55841751.2 46934412.2 47337996.1 48230672.9 51667800.7 73082811.7 98388705.9 105122488.5 82067873.2 98586804.6 101194323.8 62843578.8 45816010.6 51039397.2 51862688.3 23850841.3 35684176.8 76671903.7 49457492.6 48213661.5 49083509.2 72759950.5 38743551.9 80649646.7 44137003.6 28406911.5 26230955.4 53904119.2 49647830.2 39181671.7 42209415.7 99958484.2 105978348.4 40819076 50482275.3 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44972009 50209877.3 96003596.8 107752561.8 63736346.9 45554309.6 60376426.4 63108214.6 55153888 49450955.2 65665961.3 24869026.9 54750654.1 39426725.2 38314841 73723602.3 48830064.6 61254013.8 46519583.4 40204730.3 35600057.7 53786231.4 50038313.8 64173848.4 64583012.2 108223471 111113917.2 101277711.7 94546507.6 98560500.5 94849530.7 64360322 30376596.4 45364266.1 64001660.9 32051245.4 45511630.9 44172459.9 25831357.2 64667908.5 63957245.4 61048646.4 58480354.8 41540733 42289857 42349714 33532576.7 45131076.8 39343502.1 61448549.8 36537779.8 93818341.9 99757912.6 27262193.9 60681769.8 62225338.5 41006984.3 24440444.8 75590298.6 39019678.8 71688650.9 53648213 21083512.5 0 44768427.9 49491731.2 52025918.4 37349936.8 42189279.1 76085410.8 62708158.8 55790296.8 102368932.2 94183938.7 100706284.9 73609112 1045.7173_39.7 - - - - - 1045.7173 39.7 4 1046.1427_41.7 0 0 7958226.3 0 0 10502233.7 5167273.8 0 0 0 3665079.5 0 0 0 0 0 0 1998906.7 12741800.7 0 2837546.2 17296801.2 0 4893603.6 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565737 972268.6 1114185.1 1186246.3 754862.3 3237399.2 2369737 0 4732073.5 0 1100594.1 3499754.1 0 1354955.8 0 7459259.7 3414427.7 0 0 1812621.3 2405499.1 727863.9 1472820.3 1379964 2832588.8 4652485.1 0 0 0 0 0 0 0 0 0 705695.4 0 1196320 0 0 2257501.1 784407.5 500589.6 1387526.4 3637925.1 4547709.2 0 167504.7 610066.5 0 1092243.3 0 1936344.6 0 1563654 2060506.7 2372520.4 2299646.2 1823751.8 1869481.9 1549713.5 1450621.8 0 0 0 0 0 4601556.6 0 1782337.8 0 1763510.9 1363357.7 498363.2 0 1789904.2 1347684.9 0 3952702 1078372.8 0 0 0 5157117.9 1103840.4 1824256.1 987092.3 942575.4 2032177.7 0 0 1431590.3 0 0 6671806.2 0 0 0 1461523.9 1209426.5 1028785.5 1293524.2 0 1074456.4 1244537.9 1348406.8 1084468.5 1151879.6 1037963.8 0 0 1535226.5 0 0 5199949 0 0 0 0 1521798.1 1666158.1 0 0 1479861.8 0 1480606.8 1441042.5 1688692 4341569.1 0 1425228.7 1705517.2 1225234.6 1038785.2 1265123.1 0 1543788.4 1566499.6 0 1150171.8 1360181 0 0 0 1333347.5 0 9310857.9 1487455.4 1941135 0 0 1231784.8 0 0 0 1690232.9 4352984.9 0 0 0 0 0 1501250.2 1046.361_55.7 C16170 (7Z10Z13Z16Z)-Docosatetraenoyl-CoA M+H-2H2O Unique InChIKey=LVXQCHCSSLFKLO-FTHYBWHXNA-N 1046.361 55.7 4 1046.6462_41.6 0 0 2212823.5 0 0 0 0 0 11335100.6 0 3906195.2 0 0 0 1226009.5 0 0 0 3678939.4 0 0 0 0 6459921.9 0 0 2668327.1 9140958.6 0 0 0 0 0 0 0 0 0 4213214.2 0 0 2016326.8 0 2226241.3 0 0 0 0 0 0 0 0 1358908.6 0 0 0 3546748.5 16302853 0 0 5879107.4 3899861.4 4085750.6 0 2580334.8 0 3269830 0 0 0 0 0 0 4598868.6 3299702 0 0 0 5067155.4 14021849.8 0 0 3347331 3760389.8 0 0 0 3285290.7 0 3494385.6 0 0 0 0 0 0 0 2958997.3 3044357.7 2041682.9 2046057.7 349767.6 0 0 0 0 0 5729748.4 6250569.6 0 4990635.6 2841736.3 3815398 0 5134573.1 0 0 0 0 0 0 0 2951503.9 2030353.1 0 4250897.4 0 11759770.4 0 565902.3 3332209.3 0 0 0 0 3561905.4 0 4349850.7 0 0 0 0 0 0 0 1994304 0 3650556.5 0 0 0 0 0 0 0 2870007.7 13020908.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6476249.9 0 0 0 2526541.6 0 0 6137511 7323511.8 5875939 912738.1 0 0 2105216.6 0 3968088.7 1679285.9 0 4755603.2 1803090.5 3338726.7 0 3188203.3 2759055.2 0 0 0 0 0 0 3606653.9 0 4536164.3 3955161.5 1353475.7 0 4625153.9 0 0 0 0 0 0 0 3506000.6 0 3154375.6 4280604.1 0 0 0 0 0 0 0 0 0 2694166.5 2812437.4 5215063.7 0 0 0 0 4479076.4 0 0 0 0 0 0 0 0 16182456.7 0 1046.6462_41.6 C09948 Kolanone 2M+ACN+H Unique NA 1046.6462 41.6 4 1046.7218_39.7 27726329.6 46361023.8 51748817.2 63455080.3 16749088.7 25047401.2 17875121.7 35094398.7 25819197.2 27159965 27777509.5 23227489.8 13752449.4 23557200.2 18531881.8 21478468 6548255.1 15517153.2 25944706.2 28997784.5 18460292.1 39053097 25541109.9 15218670.6 25583079.4 63132443.2 61465629.9 23472242.1 32193628.6 17044112.9 12752578.6 32949762.8 28750665.3 14918830.5 27238854 27333789.9 15195899.1 28127216 22335820.2 23371183.8 35930984.7 25836329.1 19432380.5 23290813.2 28910784.7 24690396.9 21621980.1 31677166.5 42097704.1 44610484.1 51941352.9 44356234.3 45351855.1 52271203.4 33308977.6 22328336.6 28071301.6 27060968.9 8500017.3 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6296903.7 0 0 3924049.5 3317476 0 0 0 0 3192589.2 0 6669432.2 6567379.5 5240195.1 1917075.4 11188818.6 8548199.3 0 0 12799836.7 3377449.6 0 0 0 0 3718254.9 3316611.5 5661315 8691918.6 6668015.6 4429633.5 1760020.8 0 7656855.7 5501493.5 9517107.4 1751084.8 4615894 0 4654699.2 2452567.4 0 5667576.9 0 0 0 0 0 0 0 4559112.2 13328441.1 5458343.5 5635949.6 0 2698997.7 8024006.1 5777191 0 3846655.2 5193766.9 0 0 0 7214537.1 2608518.9 0 5066233.1 0 9325915.5 0 0 3472336.7 5476382.8 1554950.1 8447741 2006096.1 3082969.6 0 0 4321618.1 0 0 0 11885065.2 2937308.8 0 0 4601042.2 7528043.2 6085443.6 0 0 0 0 1050.1554_41.2 C14117 Naphthyl-2-methylene-succinyl-CoA M+2Na-H Unique NA 1050.1554 41.2 4 1050.6607_40.9 4699313.9 2163373.9 2125067.6 8937521.1 2227729.9 9214975.9 4752819.8 6328066.9 8101679.9 7018800.3 4859761.2 7155851.5 5043455.9 5080146.5 4634786.6 2529017.2 5234796.6 3867994.5 16396056.5 4247822.5 4053828.3 7488890 3790248.2 4224600.1 6303750.8 2855230.5 0 15995968.1 9832737.2 5231697.2 0 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2185007 0 2747881.7 0 8293532.6 4434609.8 0 5318008 0 0 0 0 0 0 0 12215164.3 0 3502477.2 3546203.3 5164811 4138244.7 3190844.6 0 3805776.5 4665603.8 3166473.3 1944066 4792776.7 9799492.3 8690341.3 0 2109580.2 8556434 6771135.7 9356362.5 12179262.5 5702970.8 0 0 2286734.5 0 4793176.5 4546306.5 6071896.7 8997466.6 7626468 4482042.1 2821399.3 0 7912704.1 7677778.7 11866091.2 4024717.6 4687768 0 5370532.2 0 0 4480130.5 3229105.2 0 0 0 0 0 0 7455204.2 0 6298812.6 7387858.4 4289702.2 3670243 8574455.2 4115746.1 0 3982964.6 9622361.5 0 0 6264229.4 7172724.3 3760699.6 5529474.4 7448120 9339830.3 0 0 11440430.1 4697563.6 5196134.1 2294100.9 0 2601276.1 4890024.4 3910768.2 4517810.7 3486058.2 1436242.1 0 2894039.3 12997682.6 3668073.3 0 0 6358220.2 1290353 4197028.7 8076138.9 11961599.4 0 5331321.9 1051.1632_41 - - - - - 1051.1632 41 4 1051.6674_40.8 4592315.5 0 3971633.3 5628706.5 1833557.3 10074732.1 6412783.3 9071289.7 5571710.4 8576439.7 6998099.6 6566560.4 4763606.8 7424525.5 4072824.5 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4251644.4 4132908.6 7544644.2 7567772.9 4361266.7 5119582 4054931.5 14005929.8 5877804.3 4646485 5632403.3 7106589 6105887.8 5182322.8 15691365.6 4188629.6 11674330.6 4652544.3 0 4337397.4 4782019.2 5368013.7 5281626.6 5173043 3961424 3539370.1 3695161.5 3853218.5 4896678.8 9195584.7 0 1891467.7 0 3510038.5 5905496.2 3167709 6763296 3370833.8 3680934.3 3406401.9 6531881.1 5126562.9 4953799.8 4816191.5 8372457.2 8851831.1 9283086.7 5801727.6 2999425.3 10963147.9 4548896 3891454.6 12222059.6 9169757 0 4842426.1 4017188.5 5428441.3 8463925.4 7942821.3 7425998.4 15173345 9895754.9 4973096.6 5977318.3 0 10919353.1 10352040.8 15068475.2 6084649.4 5281153.5 4880272.2 8164048.8 4623784.3 10834081.9 9051488.4 5404057 4973159.9 4799507 2465191.2 0 4427497 0 7359199.1 7325528.7 7245900.5 10023903.5 4315706.9 5996033.5 8839819.3 0 6224931.7 20713355.7 11323375 4014496 3932306.7 3667883.9 9450240.4 4825526.2 6049611.1 10150198.6 4999182.1 5007559.2 4631812.1 5037497.2 5462052 9054275.1 10053260.4 4351792.4 3879438.8 6705799.2 5303346.5 5701863.4 4806739.3 3499106.7 0 6469771.7 12213969.6 6609275 0 3868938.3 10712666.8 6017884.3 5392303.9 4170342.4 3699770.6 3686576.4 7660338.3 1051.6674_40.8 C11999;C20739 Pikromycin;Neopikromycin 2M+H;2M+H Multiple NA;NA 1051.6674 40.8 4;4 1052.1707_40.9 5269996.5 0 0 0 0 7974013.1 5225698.5 5408121 8220961.3 5448355.4 2517398.3 4192928.5 4818666.2 3849598.2 4349407.8 0 0 3045135.7 15963330.3 4280427.6 1932224.5 5810620.4 3869696.7 3644493.7 3144470.6 11870963.2 0 7638852.6 9495132.3 0 0 4317161.7 5999509.1 6743365.1 2050917.3 4334637.3 2402775.9 7335283 5968552.3 5031718.3 6600590.9 3983239.2 3339280.7 0 7053954 9346524 4915663.1 0 14061498.3 0 0 0 9962885.9 0 12665420 4760505.6 7789795.3 9538169.5 0 5868751.9 8281834.6 10082172.8 2979947.4 10359740.3 9554830.3 1336920.8 3182317.5 2099036.1 0 2259260.6 8897581.7 4354014.3 4862758.2 0 0 0 4869340.9 6086799.1 1984224.1 3754860.1 9174537.8 4339395.2 4270380 0 5076995.8 4290954.2 5912570.7 3506527.9 5341972.9 0 3873310.8 9148122.8 3644087.5 7093097.6 0 5912355.8 2557012.5 0 0 0 0 0 0 0 6306254 7595984.7 3180767.8 5482824.3 0 5084352.2 8579805.6 14036411.4 4208484.7 7469454.2 3546440.5 4005328.8 0 4352637 5184771.9 3878296.9 5626625.7 0 4991645.6 0 10664032 0 11174137.5 0 3757222.3 5126981.4 5360947.7 3502025.7 6413902.7 15966791 5169748.2 0 0 0 3018049.9 1851108.7 3482974 4079605.4 0 4508271.6 0 3367681.4 7721896.1 0 0 0 0 0 0 5031039.2 3610632.3 4488221 3728331.4 5135701.1 0 4198361.5 5603360.8 0 0 4324135.3 7776536.2 11410268 2579352.4 6262961.2 7305704.8 4219509.9 4330201 10367819 5649382.6 18597029.8 0 2754681.1 2721017.3 5230976.1 5201205.1 5502946.9 10489120.8 7720920.4 3501249.1 2585147.3 0 6605957.4 8183480.6 7307505.4 4212849.4 4155916.1 12313176.3 5547025.9 9435275.8 3784250.5 5867681.3 3385865.9 0 0 0 0 0 0 6938644 0 6367676.7 7603638.5 0 3079935.4 7037725 0 4607396.2 3821017.3 7563254.9 3848549 0 5874629.5 6733396 3356580.6 2777515.1 6556656.9 16481206.8 0 7071577 0 4171227.2 5876146 3855152.9 3334909.8 3060495.6 5071286.5 0 4753582.3 3548848.1 0 0 9439377.2 8063339 5403658.8 0 0 6239745.4 0 3656894.1 0 0 0 16576282.2 1052.1707_40.9 C14116 Naphthyl-2-methyl-succinyl-CoA M+2Na-H Unique NA 1052.1707 40.9 4 1052.6746_40.7 6285105.6 0 12582179 6264466.1 0 5494007.7 4982846.2 6471092 6389126.6 6779911 4600034.4 4918493.1 3602775.2 4541362.1 5265885.7 2539670.2 6183700.1 4011272.5 10052992.3 4380983.7 3252126 5543129.1 3310844.7 4083339.8 7610373.3 0 4954304.3 6868097.6 6681744.3 0 5755541.4 5018350 0 3244820.4 7328324 17642971.6 3644612.2 6683983.8 3846972.1 5645242.9 5779147 0 4758479.8 7400482.6 6350220.1 7766764.9 3133494.2 0 5716158.6 12045412.3 2256727.5 0 5951727.6 3496057.7 11125525.4 4052699.3 7465435.3 9943239.3 0 6461746.2 9457518.3 7104664.9 4332889.4 9875570.7 9508469.6 5406586 5364477.5 3395982.4 3270051.6 4953457 8386823 5760948.9 4766636.2 0 11545846.1 15960365.8 5355350.8 5049541.2 5886569.9 2894714.3 6519307.9 4216564.2 5438174.3 2449660 5414060.4 5452385.8 5959540.2 4116429.1 4434112.4 2713874.3 5388108.9 6474856 4475324 4243987.4 4089491.5 0 1849402 4466944.8 5275239.1 0 6744196.1 4341218.9 3525462 4617871 6779430.4 8528599 3912602.1 5317421.5 4442304.8 5829441.9 10090424.7 12890186.7 5206935.4 9588093.2 5029662.7 0 6703171.1 7308829.9 6166397 4744647.4 0 7011538.4 5800593.1 5474584.7 4751268.7 1950793.7 7100929 4958177.6 3169972.1 5638456.6 5466980.1 4263978.7 7585147.2 17092874.5 6584140.5 0 0 0 3434948.9 0 4628037.2 4264915.4 3777321.1 4046869.4 2670951.7 3137509.2 7376743.1 4985509.3 0 0 2689361.2 0 0 3797299.5 4642492.4 6069470.7 4965065.9 0 2773363.4 4781237.8 4771590.2 3626524.9 3502767.1 4752607.3 7455362.4 9529077.2 4023135.8 5460333.3 10545790.6 0 4727952.9 11315506.5 8001781.9 0 3292334 0 3267768 6319012.9 6672406.2 9869453.5 11566779.5 9926618.7 3314871.9 3734500.7 0 9247707.4 9343203.9 10384554.1 4725209.9 4910604.9 3062530.9 6301242.9 3588149.6 4943244.6 6585641 4275693.7 5166059 6126823.9 0 0 0 0 7702110 2651401.7 6522833.6 8586815.2 0 5423393.5 8482979 16038357.3 5433623.4 3784155.7 7732696.1 4403420.6 3930870.7 0 8123199.3 3207097.2 3348238.4 7310858.7 4716083.8 5353157 4611515.4 3868661.2 3656573.5 5733387 0 11900156 4719752.5 4898558.7 3342720.6 0 4023458.4 2889022.4 0 0 9740126.4 5913872.8 0 3565923.5 8413519.1 0 6058278.7 0 4234965.4 0 8122009.6 1052.6746_40.7 - - - - - 1052.6746 40.7 4 1053.1786_40.7 0 0 0 3326776.3 2138205.7 0 3803700.3 3978962.3 4081004 6587923.6 0 3562574.2 0 4159798.1 3444804 0 2834498.7 0 7610106.3 4247160.9 3182135 5387225.1 3556382.6 2432945 3598929.3 0 17318193.8 5531068.2 4244161.8 0 10557358.5 3300391.3 0 0 5442982.2 9837959.6 3143538.8 4601730.6 3574102.4 0 8603570.9 0 0 0 3626128.9 3373408.3 0 13313617.4 4350245.8 0 16733085.6 0 0 12939997.3 9343612.9 0 4220226.5 4300818.1 0 1933998.8 7421574.1 4499725.6 0 7574786.6 9667913.5 2849819.7 3269577.3 0 0 0 5667503.8 2634246 2591548.9 0 0 0 0 0 0 3054318.8 10018076.7 3007128 4410012.8 0 5107939.1 3091854.4 3702661.9 13995550.8 3694816.6 0 3193329.8 6594929.4 0 0 0 0 0 0 0 0 0 0 0 3844500.7 4916021 5793429.2 0 5033166.7 0 0 9606155.2 6726647.7 4233553.1 5584007.5 2612489.4 8983164.2 4098848.2 0 6133397.2 0 0 2634030.1 0 0 3639067.8 0 8135628.7 3140254.5 0 17887631.4 2731423.3 1760296.9 8474588.8 7973502.2 3936630 0 0 0 0 0 592107.5 0 0 4310278 0 0 0 0 0 0 0 0 0 0 3184833 2699604.4 0 2513583.5 0 0 3198244.8 0 0 3794812.1 4689884.1 6480045.2 13452069.2 0 4971100.8 18553808.4 0 6240325.2 5372475 0 0 2114822.7 0 7318582.6 3933960.2 4166706.4 6747712.5 5916163.9 0 2560751 0 4528132.8 5733729.7 5988956.7 3909125.6 0 0 3988493.4 15359078.4 0 5070149.8 0 5520504.3 0 0 0 0 0 5238375.6 0 4039450.6 7118965.3 5900771.5 8182012.2 5730788.5 0 1933651.2 0 7265166.6 10899960 3610841.7 0 5782347.1 2370721.8 189232.8 6646511.6 10750446.2 0 0 0 0 745200.3 0 5004403.8 0 5195904.3 0 1065381.5 0 0 0 0 8464554.4 4771139.9 0 0 8666934.2 0 0 0 0 0 4342173.9 1053.1786_40.7 C19153 Coenzyme F420-0 2M+Na Unique NA 1053.1786 40.7 4 1053.6287_41.5 15303566.5 24087068.2 24181661.4 25402235.5 8375570 11176189.4 12181438.4 18673558.5 20334858.4 14598448.9 12744430.1 10555666.2 9855733.2 9735153.8 9504954.5 9970170.9 7361528.3 9511726.1 14335980.6 15330733.8 10880720.3 17423338 12057452.2 9344760.9 17022117.9 21474630.6 20950421.3 25627999.9 14388234.6 10565620.9 7919598.4 10211573.5 15778696.4 10477955.6 18447976.8 10682755.1 9929803.8 16777275.4 15228264.4 13740617.6 18638755.9 6591383.3 11694656 14292888.5 15115844.4 16947196.3 10480398.4 10768974.6 16059977.6 24435150.1 43027771.2 20148190.1 20806470.8 9920955.7 22993885.4 13388042.8 21879857.9 17910008 2555386.5 11842747.8 20291989.5 17216112.4 18679428.4 13663308.4 16885056.7 10095783.8 17363106.1 9081321.6 4574018.4 7579617.1 21059987.8 12108918.5 16695836.7 8676494.1 19824018.7 22845456 5408436.5 18783958.6 12557025.4 15819860.6 15269567.5 8564616.1 19499439.5 6157722.6 12743320.3 22040453.1 19668947.1 9423237.8 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7358261.7 16374957.8 2633632.9 3809847.8 8321216.3 6861444.8 11284493.9 13663593.5 13190778.1 15202024.1 12093820.6 10346164.3 4871508.9 6359202.7 10111905.9 7077487.3 12611230.9 4565520.8 7480939.3 6873618.5 6120177 6863048.5 9960763.1 6890517.2 8786477.9 6614211 5864880.2 6040851.9 7701505 4961165.1 5674221.1 6619265.2 8712522.9 8227158.5 4290602.2 26090225.3 7091732.4 5829113.6 8378963.9 7904230.5 7988098.6 11210667 11524532.1 7930693.2 6877467.8 4840602.4 0 7296310.7 5246446.6 7243347.1 10200477.2 4848002.6 7149223.2 7003557.4 7234038.7 14188477.5 14738052.8 16693507.3 12521057.5 9961390.1 10682494.7 4863150.2 5724041.3 9299248.8 7699400.9 5319434.3 4299718.8 4363546 5010579.2 6751444.5 8212543.2 4375546.4 7653936.8 7203364.1 10469813.2 6795490.8 3396686 9739506.3 5896072.2 6965415.4 7858117.2 9777618.9 12047980.2 13314270.1 10823601.9 5557635.3 5377492.4 3991389 11296049.3 12071252 15511886.4 3564552 11258931.8 6005598.1 5529362.9 10863176.1 8889253.6 5627882.9 7272144.5 8775297.3 6882856.1 7789531.7 5343659.9 8445974.6 9400673.2 19058668.1 20556321.2 17897412.1 17815015.1 15340107.5 13283433.4 7746627.4 2183670.7 10152856 8913501.8 3653617.7 6396994 10273815.5 6426186 7667682.3 8661975.5 10109580.4 6699614.6 7234544.5 6113077.3 8731608.8 6925204.1 7585182 8828050.1 8584511.5 6705623.8 13990324.9 13964011.7 5168493.9 11502484.3 5565574.3 5898921.9 3494913.2 7875616.7 6007080.6 10743449.9 7615360.2 3454714.7 0 4562448.3 10606277.5 11643262.8 3802689.4 4936994.4 6844501.6 5029505.4 7666239.1 15881373.2 12878789.4 19722952.4 5473252.4 1054.6318_41.6 C20352 transoctacis-Decaprenylphospho-beta-D-ribofuranose 5-phosphate M+ACN+Na Unique NA 1054.6318 41.6 4 1055.6408_41.4 11033456.4 15583814.5 14580194.1 13930490.4 0 6450686 5574881.2 5807986.7 6383582.2 4318290.4 3692303.3 3656656.9 2682727.8 5988168.3 4216513 0 1630852.8 3064238.6 5239413.9 4518150.2 4408215.9 4175196.5 3521867.4 3079196.6 4954864.9 14475888.3 13732466.6 9275266.9 7546707.9 2174313.6 2133161.3 4019801.4 7755470.8 4224749.6 9467304.4 2804292.7 3272110.4 5623295.7 2714737.7 3075593.1 4591796.7 3427383.1 4185371.9 5536473 4532947.4 4266736.6 2897997 3580594.4 12935276.2 14328469.2 19204699.6 13014096.5 13973523.9 13445297.7 6171618.8 4457610.6 6386083.8 8348498.8 6257380.7 4105108.2 4725234.6 4611122.9 5712300.5 4501748.6 2643577.6 5211400.2 5592275.5 3203279 4100367.4 2145406.6 6547642.2 3032900.8 4763954.4 3213321.2 13625983.7 12658510.8 2859320.5 5239955.9 3636605.1 4702272.5 3476742.7 3260114.4 6642712.2 1661343.3 5155009.1 6909902.6 3731424 1979367.5 4510628.6 3265922.9 5160194.2 3535069.9 12165152.9 0 3238036.8 2993451.5 5814943.9 15302832.6 12313986.7 20250143.3 16177505.6 12993269.2 12093885.8 2244262.5 3093511.6 6459916.8 3746826.5 8377135.3 3263024.4 5044946.5 3820518.3 0 3897437.8 5739204.2 4816412.1 4466098.1 3078851.3 2639283.5 5852902.3 4945698.4 6686212.2 3362733.2 3962000.4 13771489.4 4848878.5 3377878.1 19845948.6 4676137.4 3946405.5 5654639.6 4677538.8 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2589597.4 0 3910988.9 4399140.8 7398573.3 2842165.7 3670473.4 3515271.1 0 3351327.9 12981798.2 12081170 18794033.2 3292619.9 1055.6408_41.4 - - - - - 1055.6408 41.4 4 1056.6465_41.4 5882888.2 6283531 4874115.7 4669408.2 0 0 0 2183372.8 3006388.2 9237838.2 0 0 0 0 0 0 0 0 0 0 1418749.1 0 0 0 0 5605296.6 4103003.3 0 5580949.1 0 0 0 0 4095663.3 1397422.5 0 0 2640380.1 0 12015382.5 0 0 0 0 0 0 0 0 4265491.2 5832812.5 8199063.9 6761905.5 6319299.5 7087914.4 0 0 2817783 4407066.5 0 0 0 3404969.7 3699604.2 0 0 1659248.4 0 0 0 0 0 0 0 0 5013362.8 6594594 0 0 2738600.7 1963529.1 0 0 4809038.1 0 1581223.3 2539484.8 0 0 0 0 8159886.1 0 3905611.7 0 901979.7 0 2537528.9 6238337.5 5591067.8 10728395.9 7881824.5 5033546.8 5488217.6 0 0 1479232.2 598066.3 4244627.2 0 0 0 0 0 0 0 0 0 0 2716075.4 7865940.8 0 0 0 5222704.4 4282378.7 833214.2 5092451.3 4042972 0 0 5035482.5 0 0 0 0 5745386.8 0 0 1837043.6 0 6555507.1 2936788.5 4653038.8 8650529.8 718449.7 4681889.8 6560190.4 5991106 9866209.3 7446314.6 3765257 4065726.7 0 2726279.6 4256679.6 0 0 0 0 0 3102286.2 0 0 4151350.7 2184693.5 5516239.6 0 0 2867806.4 0 0 0 3168088.6 5648565.6 5121668.9 2842111 2040337.1 2810837.5 0 0 2537694 3732950.7 0 3030265.1 0 0 12788668.1 0 0 5196114.6 0 0 2221974.8 0 0 2954543.2 7813058.5 10218960.8 8884784.4 7646321 4999749.3 5065029.5 0 0 2174724.2 2080861.7 0 0 0 0 2693614.9 2680412.8 0 0 0 0 0 0 0 2237678.5 0 0 6493472.1 5478334.1 0 0 12512569.2 0 0 0 6397447.2 3587295.7 0 0 0 0 0 2905294.1 0 0 0 0 0 5087764.3 4902704.3 9333164.2 0 1056.6465_41.4 C08031 Erythromycin estolate;Erythromycin estorate M+H Unique NA 1056.6465 41.4 3 1056.8168_65.6 0 4777067.1 4772530.9 788342.1 2825341.3 2646692.7 6160106.3 3266770.4 3145759.7 0 1971555.5 1332400.5 1806167 1123534.4 0 0 4653401.7 0 0 2726440.9 8257398.8 0 3021544.6 0 17847336.5 0 0 0 0 8312229 7073889.4 4455659.6 6781396.1 3749250.5 1263120.8 2466774.6 5224435 5500915.6 0 3792106.5 1541430.9 2531586.1 3022724.7 0 4034548.9 0 2728863.4 2295406.8 7069950.5 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3800173.9 4231581.7 0 5868029.5 0 0 0 0 3368452.2 0 0 0 8975053.4 4494441.6 4982150.4 0 2354345.4 4449697.5 5219556.4 4580792.9 9146293 12611194.3 0 0 0 4974524.8 0 3028752.6 5572116.1 0 0 0 0 0 7077208.6 0 6293591.7 3745945.6 1760043.7 1940294.5 0 6058229.8 0 0 0 10033182.6 0 6559053.2 0 5250040 0 0 0 0 0 7153849.5 7747145 4665811.1 4981968.1 6539990.8 2590546.9 6323642.4 4712244.8 7746955.8 0 5131276.4 6024835.1 5260387.5 0 6199680.5 0 0 0 0 5127498.6 2886320.3 3969906.1 0 0 0 11892976.7 5230055.8 0 0 0 0 0 0 0 4284736.6 5502760.5 5105825.8 0 4952478.5 0 3186116.5 0 4646444.7 0 4367645.3 0 0 13122978.9 0 5004948.1 0 0 0 3653711.7 0 9029999.8 0 4429409.3 0 0 0 10736555.2 3333452.4 5241950 0 7294670.4 5775539.2 0 0 8913629.9 0 0 0 0 0 0 0 0 0 3751875.4 0 0 0 0 6932638.1 0 0 0 6262011.6 0 3606985.3 0 3583803.8 2115135.5 0 0 7514507.8 0 5337797.4 0 0 0 0 0 0 8641609 0 7330779.4 1092.7056_39.8 - - - - - 1092.7056 39.8 4 1094.2903_55.8 2223843.4 0 0 0 2102949.5 2564331.6 2520829.7 2484417.5 2342397.6 5054679.1 2541206.8 2345711.3 1849144.4 2401685.8 2269804.5 2653830.7 2588808.8 2505759.9 2585065.9 2282110.6 2536064.1 2425318.4 2372272.7 2709183.5 2473301.2 2751676.5 2628947.3 2437693.2 2632861 2680134.8 2483645.2 2509099.7 2216497.6 2736696.2 2327919.3 2417572.5 2460443.5 2636829.1 2258780.6 2133171.5 2212816.4 2369086.7 2359033.4 2344601.5 1899599.5 2682360.9 2447210.7 2289772.7 2954882.8 0 0 0 2202433.4 2694370.7 2010356.2 2570990.6 2346507 2674050.2 2816392.4 2828578.6 2598727.4 2390557.4 3067725.4 1939186.3 2199763.3 2529866.5 2618266.7 2598244.2 2648708.1 2640463.2 1778240.7 1885629.4 1729636 2877724.9 3380165.3 3452793.1 2449416.2 2833168.2 2099928.9 2877353.8 2490908.6 2603824.8 2292899.8 2394862.6 2779621.9 2335447.3 2370563.6 2722700.4 2559634.5 1919569 2274809.8 2226146.2 3024554.8 2828689.7 2500813.6 2053063.2 2607442.7 3098281.8 1938893.7 0 0 4010653.4 3053291.9 2831372.2 2566673.8 2624675.1 3162970 1798824.6 2644884.2 2447598.8 2485912.1 2815994.1 1820779.3 2233347 2549659.3 2667151.2 2224063.7 2142436.6 2153671.6 2333389.3 2191623.7 2656515 2035210.3 2219580.2 2314100.6 2478974.2 2645683.9 2638366.8 2956049 2003299.6 2408268.2 2302163.1 2582946.7 2872989.7 2398561.8 2554504.4 2701010.5 0 2144340.1 2341608 2734216.5 2665156.4 2239463.1 2409089.2 2274169.9 2756710 3269873.1 2735447 1666379 0 2096391.3 0 2643419.7 2271980.7 2580212.7 2653778.9 2204371.1 2426253.3 1963481.1 2997124.5 2526959.2 2315764.5 2250526.2 2170464.7 3120368.3 2306760 2264230.2 2639713.3 2435443.7 1953293.6 2809098 2413067.2 2694070.8 2664974.4 2392809 2400796.2 2513490.2 2665075 2605846 2732202.6 1934752.6 2878487.3 2008747.1 2526147.7 2303761.5 2556585.1 2359065 2227003.9 2608498.6 2526648.7 2557866.4 2037297.6 2289198.9 2227036.4 2049512.5 2164944.1 3235117.9 4424065.5 1552217.7 0 2123396 2231619.9 2347692.1 3365400.6 1805044.7 2818993.6 2221678.4 2931444.6 2732655.4 2291242.3 2961173.8 3019036.9 2418973.6 2752602.4 1716405.2 2812270 2413551.1 2564116.8 2415171.8 2647717.1 2800279.3 3003183.1 2991231.4 2797903.5 2069720.3 2532275.2 2329220.1 1811231.5 2194147.6 2501249.7 2390846.6 2424874.1 3416943 2135576 0 2420777.1 2073557.4 1834855.1 2491081.5 2778410.9 2192450.8 2809390.5 2756655.8 2665122.4 1805889.6 0 2360511 1094.2903_55.8 - - - - - 1094.2903 55.8 4 1096.2864_55.8 1549513.7 0 0 0 1492683.4 1572897.3 1470479.6 1771726.9 1319296.1 1622934.2 2029685.9 3008233.5 1375891.9 1676134.7 1426547 1276145.9 1681112.3 1543609.5 1462883.3 1536961.4 1399591.2 1608678.3 1301646.3 1561045.1 1818574 2340508 1858088.6 3546752.7 1885113.3 1566926.3 1764858 1436854 1378018.2 1593032.8 1603333.9 2815643.3 1501995.6 1763408.9 1315294 1765193.9 1655424 2029451 1609133.1 2133780 2073411.8 1808237.7 1706241 1407304.4 0 3199236.1 0 0 2561950 1895334.8 1942431.2 1730196.9 1660945 1575552.6 2011186.1 1342925.8 1299231 982574.7 1732811.1 1346306 1612207.1 1884509.6 1431897 1440641.3 1847065.9 1944694.7 1950919 1239736.5 1599809.2 2137951.3 2368622.7 2003544.7 1429779.6 1602881.3 1550637.7 1837956.6 2093648.3 1663080.9 1849940.8 1335188.9 1881777.2 0 1139006.6 1682514 1932505.6 1660417.6 1746229.2 1711744.2 1723693.8 1567619.4 1540794.8 1376682.2 1495807.4 2787065 3281686.3 3650363.1 0 2225533.5 1695592.3 1513454.4 1488276.1 1608976.9 1265408.2 1877160.4 1999420.1 1257070.8 2149255.2 1628090.6 1745238.3 1376051.1 2123613.7 2315845.7 1339070.8 2033502.5 1745185.7 1594015.1 1333993.7 1301626.8 1390622.3 2151939.5 1921911.3 2069018.6 2415217.5 1816176.7 1851540.6 1238730.5 1769761.5 1392882 1621592.3 1553543.6 1560099.3 1158125.5 1972219.1 0 2716426.2 1253356 1102433.4 1711748.3 1104343.4 1223022.7 1763919.2 2737329 3012672.4 2392322.7 0 2515639.7 1724021.2 0 1734462.9 1196423.6 2072714.2 1764990.7 4407179.9 2254566.8 1103045.3 1516304.7 1259393.3 2370799.4 1798677.5 1225674 1976414.8 1799056.8 1587746.4 2008352 1311809.7 1595953 1704287.7 1788790.2 1740347.2 1840722.6 2164668.1 1407958.4 1716158.1 1678609.2 1667635.5 2275305.3 1533023.1 1569289.6 1881554.1 2008723.5 1465506.7 1717210.3 1942105.1 1732476.5 1592431.1 1651429.9 1920246.7 1513089.5 1360311.7 1749026.9 1585175.4 1718055.6 1391500.4 1628313.4 0 0 2323255 1961115.4 1947847.9 2037154.9 1583826.3 1824109.8 1727021.6 1773829.2 1094162.6 1840013.9 2633463.3 1539859.9 2009581.4 1514512 1926345.3 1501744.5 2165732.1 1487770 1453596.3 1096261.2 2178634.4 1752367.5 2076213.9 2001758.6 2181862 1896602 1246677.4 1156962.6 1062459.6 1490860.3 1716201.9 2836758.8 1546606.8 1471090.8 0 1475028.6 1372952.9 2458485.1 1053684 1926807 2424437.7 1317623.1 1382740.2 0 2158215.6 0 1334948.4 1096.2864_55.8 - - - - - 1096.2864 55.8 4 1098.2848_56.4 0 0 0 0 12296526.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 787697.6 7234767.1 0 140805.9 0 0 0 0 0 0 13203818.8 8993125.5 0 0 0 11311846.2 0 0 0 0 156342.6 0 0 0 0 0 0 0 0 0 0 0 0 0 13671864.4 955678 0 963923 0 0 0 0 0 0 840954.9 0 0 0 0 0 9395382.5 0 0 0 0 4738529.4 13474778.1 0 0 0 0 0 0 0 0 0 0 0 652653.4 0 15553314.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18564518.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5647631.7 0 0 12771713.1 0 1507344.5 0 0 0 0 0 1602150.6 1634994.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1541096.1 0 0 0 12123041.6 0 0 0 0 0 14097578.8 0 1538734.8 0 0 0 0 0 0 0 2076824.1 1603064.7 0 0 0 0 1529109.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1390463.2 0 0 0 0 0 0 0 0 9783078.4 0 0 9248108 0 0 0 0 0 13568449.9 0 0 0 0 0 0 0 0 9006409.3 0 0 0 0 0 468258.6 0 17836921.6 1396755.7 0 0 1009692.7 0 0 0 0 1098.2848_56.4 - - - - - 1098.2848 56.4 4 1098.3147_66.5 0 20663820.8 0 0 0 0 0 0 3298253.1 0 14098977.9 0 0 10264553.9 0 15248125.2 0 0 0 0 1802334.8 28238760.6 0 0 0 0 10974036.6 0 7969209.1 0 17809658.6 0 20877902.2 0 0 14651930.6 0 22790798 0 0 0 0 0 17158155.8 0 0 13555408.1 1413276.1 0 0 16899534.2 0 14848078.3 0 0 0 0 0 10425543.5 4674406.5 11878453.2 0 0 0 0 0 13757527.3 9543216.4 0 10402430 0 0 0 0 0 0 24958149.3 28665821 0 0 20672800.8 0 28119541.9 0 4078020 8008295 0 0 5625950.2 0 1773919.9 0 0 17624824.3 0 17430087.7 0 0 0 0 0 8379540.9 18203163.6 18452816.8 0 0 0 0 10634359.3 0 0 0 16237759.4 31197088.4 0 0 8486201 0 6332472.2 0 4642360.8 0 0 0 13182089.9 8106686.4 0 7384648.4 0 22672388.6 10436936.4 6080954.8 0 0 0 7149753.7 0 0 6299133.6 5143406.5 5956156.9 42206353.1 0 0 10718572.5 12274866.9 0 0 0 5638004.4 24091588.9 11578672.2 0 0 11805700.8 9256477 12500076.9 28582374.5 14033633.9 0 19025050.1 5271745.7 5580104.1 4700246.7 0 3187316.5 42471526.9 12978742.7 0 0 0 0 0 0 0 10640673.6 11282425.3 0 15224999.7 0 0 0 0 19983911.4 0 0 18020834.4 0 22302162.8 0 2141942.3 11547278.6 0 5119160.1 0 0 0 0 17173058.1 0 0 0 21664112.9 0 0 0 0 0 0 0 0 8303036 0 0 18787514 0 0 0 0 0 38066245.6 0 0 0 0 0 4038652.9 0 0 15250977.9 0 10640665.5 0 11982797.4 0 1966535.4 0 10456794.8 4622993.1 0 0 0 20014307.5 17025295.1 0 18580185.1 0 1098.3147_66.5 C02249;C10234;C16164 Arachidonyl-CoA;Arachidonoyl-CoA;(5Z8Z11Z14Z)-Icosatetraenoyl-CoA;Mahuannin D;ent-Apigeniflavan-(2alpha-74alpha-8)-epiafzelechin;(8Z11Z14Z17Z)-Icosatetraenoyl-CoA;(8Z11Z14Z17Z)-Icosa-8111417-tetraenoyl-CoA M+2Na-H;2M+ACN+H;M+2Na-H Multiple InChIKey=JDEPVTUUCBFJIW-BSQIERQBSA-N;NA;InChIKey=PLHICYKOPITJJT-ZQSSIFHGNA-N 1098.3147 66.5 4;4;4 1098.8377_65.6 900094.9 0 0 0 3612074.3 0 4052660.2 5188678.1 0 0 6229129.7 3710170.4 2449705.6 4464723.8 2593040.2 4212552.7 3448916.6 2414443.6 0 0 0 3317317.8 3070076 2628759.6 0 9761959 3530282.1 2080498.4 0 0 2414617 0 0 0 2408334.6 3627661.6 0 5002454.3 4047305.5 0 0 1528309.5 0 0 1841211.7 3238405.4 0 0 0 5210727.4 0 0 3268979.5 6020378.8 3716822.6 0 3214927.4 0 3079048.7 3378012.3 3048723.9 2902073.7 3258879 3063020.3 3203345.6 2860597.5 0 3064769.8 3161931.8 0 0 0 2889519.1 0 0 0 3066600.6 2587188.7 3067783.7 3041938.5 0 3395059.7 0 3020498.8 3402284.4 3201536.4 2780930.9 3239844.2 0 3369396.4 2494579.8 0 0 2493199.2 15010883.6 3930291.9 0 0 0 0 0 5828534.3 7705245.6 4704584.5 0 3031093.5 0 0 2218277 0 2642533.6 12137776.6 0 2189998.9 3882761.9 4270634 0 3182903.3 3279882.8 2681707.3 3130864.9 2808396.9 0 5200690.3 0 0 0 1986801.9 2611706 3341334.7 2411157.2 0 0 2979192.7 2355394.4 3266167.2 4389312.4 0 3334131.5 2185863.4 3575261.2 1882869.8 4010637.2 2551621.9 0 3134524.4 0 3487983.5 0 12237753 2286056.1 1863624.7 3418076.9 3097957.6 1599023.9 9191470.7 4378855.6 3566732.7 0 2507811 0 0 2909139.3 2944936.4 0 2372046.8 2075345.7 0 3891298.2 3268694.3 3324201.7 3446028.2 2819439.2 3159959.6 0 0 0 3334712.1 0 4590292.3 0 0 3212628.1 2682589 3564101.3 0 2941581.6 0 3748870.6 0 0 3232221.3 0 6715571.7 4583050.4 2634274 2344365.9 0 0 0 2370379.5 3456748.7 3794996.4 3570264.8 3528843.3 4598792.9 3015324 2329603.6 2928129.6 0 3447841.2 4012163.2 0 3827640.9 2638120.7 3892008.9 7003797.2 1674742.7 0 0 0 0 0 0 5659207.3 6024484.4 1503852.5 3055820.8 1934389.2 3281792.4 5312805.8 0 2495947.8 0 0 0 4548523.2 3534006.8 2787810.2 0 2803372.6 0 3505211.2 0 937248.2 0 9676092.2 1098.8377_65.6 - - - - - 1098.8377 65.6 4 1100.7605_65.7 5200144.7 5288758.8 6099344.4 5138053.8 5783943 4201904.5 5528225.5 3623786.6 7307099.6 4660886.4 3843308.8 4774904.7 6941798.6 2997843.1 4713774.5 3162322.5 4690272.5 7344995.9 6544884.4 4512341 4697428.6 3242353 2555286.8 5790012 5753344.8 5534427.2 4997223 5447914 5300453 3159120 4234432.8 5524582.7 6351018.3 3591916.7 5139401 5401568.8 5397751.6 5368528.9 6906813.1 3320187.5 3710240.9 4634008.1 8051876.3 5391318.3 4038945.5 3918546 3454478.7 2504154.2 4386111.5 6389549.8 3512307.3 2639962.4 4481967.4 6729902.3 7127677 5097122.8 4427016.8 6685575.8 6115087.6 2949546.7 5665795.9 6088893.3 3893979.3 3893316.1 5389965.8 5231293.4 3139984.9 6057747 5267187.3 6075091.7 4759389.3 5714631.9 4128331.5 6112682.5 4456140.4 7058620.1 6739810.7 6158152.6 4263193.7 3822974 5053643.9 5545872.1 4928121 4153505 4985554.5 4274845.9 4066642.7 6102523 3727091.5 6268417.7 2032038.7 2652102.3 3478452.5 2578462.8 5652657.5 4925746.1 5597620 4344502.6 5602213.1 3984421 2975929.3 6185854.5 4348541.9 7704732.2 6828149.5 3515578.1 7482330.7 3900601.2 4091176.7 5576361.7 4488180.2 6580657 4103587.8 3137628.4 4695900.3 4581205.2 5098694.3 4418315.6 4282620.4 4683151.5 3465664.5 0 3902590.7 3742198 5316813.1 4325024.1 2480299 3533909.3 4210499.5 4618304.7 2949009.6 4326213.6 3983570.8 5701758.6 7075630.9 6049209.6 4293589.7 0 4042649.3 3908132.8 2991035.2 5019124.6 3686545.5 4073399.6 3703461.1 4945613.8 5936805.9 7042230.3 4107930.6 4704729.3 6224095.4 5543143.2 6920603.7 5518712.2 3280721.8 7870863 2897153.1 6130713.5 5829485.1 3542724.9 3278858.2 5939362 5225144.1 5170989.1 3531892.6 3855472.3 4599361.3 5319844.7 4109894.6 2784223.6 3398758.9 5146089.7 4845185 4776121.6 4601204.1 5097958.8 4443191.7 6492185.1 4830946 5842429.9 7422802.2 5885405.1 4301027.9 6518319.1 1939101 5384294.9 5504911 5761309.1 5427456 3499802.2 5235643.8 2855897.3 4480669.1 3153556.3 4427949.1 4736290.9 6330548.5 7297280.2 4457725.1 3676442.7 4691927.7 6443997.4 5819769.2 6520911.5 2538163.7 5882641.3 6565823.3 5960565.1 4348160.3 5009560.1 4679587.5 4559728.9 3368160.1 4653611.6 6580388.8 6153523.3 5868488.8 5504408.2 6211396.6 7396918.2 6149086.7 4198076.7 4720521.7 4653681.6 5095719.2 5640436.5 3994638.6 6855841 5861803.3 6313939.3 3482089.6 3963522.6 5629155 2465465.1 0 2718831.6 4266155.6 4406025.1 5656441 3375878 5976956 4241893 3979312.6 3648138 6277178 4260958 2248152.5 1100.7605_65.7 - - - - - 1100.7605 65.7 4 1101.7607_65.3 0 5931858.1 0 0 0 23123185.2 0 0 15875771.2 6236259.4 0 0 5669404.8 0 1588565.8 5610222.9 13289145 8527366.1 2859716.1 0 6635031.9 0 1805865.7 2829896.3 0 0 0 0 20023234.7 0 7152656.2 0 15186172.4 0 3947306.9 0 3518095.3 5510754.4 0 2573725.9 2365597.3 10626788.9 0 14326232.5 11520245.2 3133343.4 1243814 0 0 20886742.8 0 0 13089212.5 0 4806163.9 0 0 12831515 0 0 1636999.9 0 2491050 0 14480741.9 12688695.1 8020345.3 17058463.1 609182.5 0 0 0 0 7802786.7 0 0 0 0 11748991.7 2359761.1 20942356.2 11010781.1 1252324 0 8180539.9 0 1855963.6 0 0 3653996 22109838.7 0 0 7982852.7 10011006.1 9411697.5 0 0 20925884 0 0 20042804.6 0 2208213 2764147.6 0 5203364.7 3006709.2 0 0 0 5647893.9 8404483.3 13312635.4 0 0 2473454.1 1048399 0 16379324.2 5999736.1 0 9083323.4 0 4240718 0 0 0 17485747.5 0 13997833.6 0 0 7212007.8 24622509.5 10436098.5 0 0 0 3861045 1680752.6 0 0 0 9878485.8 6584161 1166596.9 0 0 0 2280644.2 5579928.8 0 8395604.1 0 6491431.8 0 2519287.2 0 0 0 14212031.4 14330188 0 6545584.3 2475848.7 11914818.3 2230621.8 4551022.7 3934619.2 0 13133505.1 0 4042027.6 0 14844271.4 0 0 0 0 8878304.1 5155070 0 22767811.5 2634520 3194590.1 0 0 0 2421934.2 14422805.4 28206550.1 0 0 0 0 0 0 10508850.4 0 3362234 0 7762042.1 0 4085947.9 0 0 0 2755453.9 11625259 0 6983274.2 0 0 6003874.4 11995045.4 0 10519767 8636049.5 0 0 0 24191403 0 0 2119261.8 0 0 12226807.2 22392997.7 0 2451533.6 5685207.4 0 0 0 0 0 0 2330494.2 0 5344739 0 0 1988128.7 0 0 1101.7607_65.3 - - - - - 1101.7607 65.3 4 1101.849_65.5 4513082.8 0 0 0 2784902.7 0 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6611956.6 5372165.7 8512842.6 7146788 6462260.1 5241765.4 9378336.2 7092233.5 9940442.9 7205747.3 8676187.3 8288766.3 10099210.7 8956035.7 7656126.7 6896064.2 7967778.4 8265563.4 9471366 5997623 8893280.9 8084835.6 8541508.1 6422971.5 6568868 7692316.5 5212312 6008958.9 7479231.3 7023364.9 10604591.2 8821546.5 7573497.7 7668566.3 7238491.1 4751155.3 7556380.3 6838081.8 6011270.5 7302501.1 8681243.5 10942713.4 6624481 8111687.7 7715569.7 8332948.3 7932380.7 9956363.6 6794609.2 9958127 7876833.5 6892280.1 8012711.9 8321550.7 5971605.2 8202245.6 6864094 8164689 8660841 8368025.4 8772130.1 7258528.3 9946682.8 6513051 7008959.9 5059574 6721448.6 8454430.3 7271625.7 6251002.1 9013967.8 5613536.7 8489172 8745831.3 7653830.3 4830928.1 5781646.1 6366059.2 8230709.9 7891787.8 7893107.4 9921309.5 8700080.8 9669445.1 7044661.9 7475472 6676971.5 8442741.8 7062601.5 7811286.3 6245519 7080770.6 8268069.5 6278530.3 8358061.2 8043954.9 4773787.1 9616199.6 7977192.4 7649483 8143419.8 7734807.1 7101549.4 7615827.2 8577537.1 6278307.9 7163927 7417168.9 9116932 6138200.7 10315335.5 7622789.5 8117176.7 0 7758774.8 7240857.7 6597073.7 11313380.2 6129925.1 5328555.1 9216226.4 6685338.5 6355713.8 6676762.1 4500751.6 5816066.1 6804622.2 7399963.1 6326989 5426546.3 6274770.2 7760870.3 8348861.9 6351668.2 6142796.2 7169815.8 6992972.6 7761776 6816637.6 8398431.4 8386714.1 9213439.5 7269920 8523265 7271837.9 4895984.2 6937755.2 6368746.9 7925921.7 6490298.1 8279173.1 8541330.7 9740492.1 8211668.8 7160034.1 10377330.5 8764098.4 11885810.2 8999213.3 6221261.4 8230632.5 9435946.7 9143055.6 8569681.1 8086155.6 8354110.6 7755216.7 9251660.4 8491118 6401817 9657648.7 8721873.6 8860508.5 5798019.1 5236452.9 5697851.8 8744896.3 7543423.4 7692862.2 6951304.4 8826355.4 6467624.3 6661385.6 8767976.3 9381278.2 10335756.6 9418861.1 7669341.5 9659910.6 5213547.7 7941041.2 6742972.2 11029757.7 8307272.4 10258700.9 7373085.5 9281190.7 8495181.7 7063045.9 6117079.1 7498006.6 6941683.9 9590569.9 6940041.6 5416407.3 7814853.6 8610697.3 7994566.2 8597052.3 6708049.4 0 7776117.4 6948962.5 5835822.7 10654811.3 5577647.5 8057247 7865453.4 9274153.6 7534266 7330030.1 6247901 6769560.1 1105.7735_65.5 - - - - - 1105.7735 65.5 4 1106.2745_65.5 3019623.6 0 2348833.6 0 0 3016118.6 4103495.4 2725340.1 6646563.1 2673564.9 0 3469401.4 2971353 3484696.6 6842074.5 3816252.7 2037477.9 4192127.8 3642533.9 3197956.5 4139365.6 1925371.7 2524080 2742553.7 3238642 0 0 2737465.4 5225976.9 1422737.8 2845637.4 3133729.8 3491389.2 3067171.6 2855587.3 4331295.1 3508045.6 5931377.8 0 1974999.3 1295667.1 4565707.4 0 0 2421798.6 0 2303346.2 0 2815360.2 2915057.2 9667221.2 0 0 0 3561548.1 3658985.7 1718051 2744207.6 0 4558036.7 0 0 3045903.1 4346893.3 5958653.7 4058162.6 3320355.9 5571189.1 3313063 2093293.4 3922316.4 0 3171784.3 4124950.7 0 2672248.6 3285253.6 4260293.2 3967010.5 3182681.1 0 5486967.1 4090055.4 0 3155036.4 1787317.4 2506189 2824587.7 2619274.3 7676832.3 1671665.3 1906028.3 5871788 3191471.1 2912187.5 2346986.9 1689971.6 1296777.8 0 0 0 3425479.3 0 3147230.5 5104003.5 3349886.7 3255855.2 3591677.7 5714800.4 3596293.9 3497663.9 0 3372504.1 2863015 0 3206398.4 3013808.9 3148818.2 3248470 2641433.3 2847860.6 3517424.6 3591682.4 3062894.8 3382744.2 2585162.2 3863679.1 2933508.1 3328886.3 0 2760193 3010846.6 0 3002906.1 2899005.7 2879102.7 3567072.1 0 3335834.3 2670259.7 2946702.6 4340484.9 3152541.7 3481171.5 3214946.9 3041574.1 0 2689868.2 13735054.9 4922732 3369727.6 1636391.9 1558278.1 3125711.5 2024923.6 3802008.8 4045719.3 0 4940199.2 2100728.7 2996732.1 2199094.5 3316333.1 2523610.4 8454076.4 5826413.9 2538256.9 4017314.7 2710377.4 2496464.7 2519121.4 3516671.8 3542228.6 2294993.4 2995233 2496328.8 4451481.5 6662042.4 4136177.6 3219178.5 4254869.4 5135746.8 2962045.4 0 0 3244211.2 3843234.2 0 4389087.6 4650592.7 2917491.3 787525.2 0 3317378.2 3349489.8 2128801.7 4269661.5 2243491.7 0 0 0 2583348.7 3395823.2 3350132.1 3548682.1 5101580.1 4794081.3 3509063.4 992629.6 4215297.9 3703177.3 2826609.6 3716220.7 2281683 3482029 1038900.5 4007299.6 4973074.1 3299324.9 3890388.7 4058600.2 1451672 0 1530201.7 3981213.2 3405313 3636170.9 0 2534807.4 2656910.3 3704630.6 2924176.6 3294340.4 5114107.2 0 3060556.2 3252293.9 2519081.4 3990891.7 2454607.3 2997835.6 8388768.2 4257280.8 786982.3 0 0 7121331.2 1106.2745_65.5 C12625;C16197;C16231 Biochanin A 7-O-(6-O-malonyl-beta-D-glucoside);Biochanin A 7-O-beta-D-glucoside 6-O-malonate;Malonylglycitin;(-)-Maackiain-3-O-glucosyl-6-O-malonate 2M+ACN+H;2M+ACN+H;2M+ACN+H Multiple InChIKey=VRCBYTZZZFFKEN-UHFFFAOYNA-N;InChIKey=OWMHCYFEIJPHFB-GOZZSVHWSA-N;NA 1106.2745 65.5 4;4;4 1106.7734_65.5 2769054 0 0 3360447.9 2256109.3 3730765.6 3794278.6 3502421.8 4112590.6 3386994.3 3999182.5 3791188.7 3048014.4 4124632.3 3188799.8 3290389.7 3880381.3 3198831.7 3680345.3 2893949.5 4264084.6 3862031 2754908 3953546.1 3781391.3 0 0 4169374.5 4264804.1 4335708.5 4164994.8 2912239.3 4662316.1 4178145.8 5124930.5 3953865.1 2873087.4 3699338.2 2631536.1 4476898.4 3978952.7 4699329.5 2441620.9 3648108.1 3888074.4 3665263.8 2804518.8 2243254.6 0 0 6727550.4 0 3437422.6 3378573.5 4116815.6 4279700.8 3970765.5 4596496 3941831.5 2955669.1 4101549.9 4911201.1 4172939.4 3366206.4 3531152.2 5053181.4 3191887.5 3975368.7 3414247.1 2774576.1 4123325.9 3949464.5 3439734.4 4376971.2 0 0 4897965.5 3603645.9 4183535.3 3480612.8 3984040.5 3790090.4 3346292.3 3266216.4 2575931.3 1676173 4364307.1 2973140.7 3417594.1 4446368.2 4698529.9 2933293.6 4457716.9 3122052.7 3517527.4 3006771.6 1127523.2 2755082.6 0 3350613.7 2451403.2 0 0 3989631.1 3118627.4 3416031.5 4876908 3927766.2 2055875.6 3437479.6 4342270.8 2905126.7 5044392.2 2405890.6 4436345.8 3176509.4 5124271.6 3962984.7 3300228.5 4687151.2 2153673.4 4292792.3 2713004.7 4359122.7 4306307.5 3722001.9 4546388.7 3315895 2615741.3 3563458.4 2883646 4998502.2 3445151.4 3671528.1 3722999.1 3758016.9 2782671.4 0 3156070.5 2510053.9 3919038.3 4483053.4 4559179.1 4445667.3 3742993.5 3156259.1 2829879.6 3799626.6 3498488.9 2076004.8 3173360.2 2146862 3465325.8 3615757.3 3545209.1 4568767.4 3718098.8 3159499.2 3281979.5 3781972.2 2768963.2 2957641.2 3451317.9 2401303.8 4139437.1 3945015.1 3734369.1 4352176.3 3447448.1 4134152.6 1854129.7 2684156.8 4147795.1 0 0 2569968.1 5417063.7 4769438.2 4038469.4 4508593.4 3630680.2 4899602.4 3860231.3 3469906.7 3063851.4 4094657.5 3564784.3 3874637.8 4471544.4 4915057.7 3672444.7 3311642.1 4477816.5 2697714.7 4494401.9 2979369.8 4014416.6 4608485.8 3789060.8 0 3582404.3 0 3798795.5 3507858.9 4207413.4 5016425.7 2983139.1 4438159.2 4515963.7 4879311.8 3648069.5 3457293.6 5084144.7 4055938.2 3584962.3 4124203.1 2984018.8 3482496.1 4435965.3 4069277.7 3901903.6 3201429 2199707 0 4299405.6 3068842.7 3734933.2 3578091.7 2905514.3 3326364.6 4653192.1 2111944.2 3806353.8 4232944.8 0 1586214.9 3997247.5 2321193.5 4541232.1 4159873.3 3865789.2 3985136.6 3972309.4 0 0 2518948.2 3867180.6 1106.7734_65.5 - - - - - 1106.7734 65.5 4 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793630.6 1360949.5 1026488.7 0 0 1564906.8 1792326.8 1270290.1 1359213.8 1953971 1510966 1703109.5 0 2468959.5 0 0 1935654.1 0 1614351.7 669046.6 2253670 1835244.6 902139.9 1421791.3 0 1855449.4 1483720.4 1104683.8 6039201.4 1418072.4 1277411.4 2069364 1622982.8 1619185.4 1808979.2 0 1433358.2 1154776.6 0 0 0 1584488.4 0 0 2955696.7 0 955680 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1567835.8 0 0 0 1161619.1 0 3995677.6 0 4821449.6 1399108.2 0 0 0 0 1411786.7 1158478 1527092.9 1325107.9 1159427.8 1516632.2 2164527.2 0 1168300.3 1205907.8 0 1142074.5 0 0 1586636.6 5413318.3 1318433.3 0 1388763 0 0 0 0 1123.2395_55.6 C11461 dTDP-4-amino-46-dideoxy-5-C-methyl-L-mannose 2M+H Unique NA 1123.2395 55.6 4 1124.277_55.7 1485794.7 0 3720002.4 3968232.7 0 918854 1131620.3 388098.1 1154915.7 533305.2 2630643.2 1504852 1480462.1 1356400.8 774136.2 844597.3 865870.2 3215791.7 1403918.3 1423334.9 939792.8 0 1281170.1 1390135.3 1826563.3 0 0 10897672.8 0 1520545.8 810203.7 3243228.9 936338.4 1562365.1 1299140.6 1314674.7 1187695.4 1350546.6 0 1210013.2 2047928.1 1255251.1 1581952 0 1120883.1 6924691.5 0 0 0 2907085.7 0 0 11082191.7 0 1205792.1 592057.6 1084671 1026972.7 1316874.8 1990697 974982.7 0 1269283.8 1825656.4 756193.9 1281491.8 1373668.7 0 1486811 1560317.1 0 0 0 0 0 0 1258320.2 926167.7 1082614.1 1337709.7 2370935.3 1351542.2 4735430.1 1968796 745365.5 992648.1 1162322.8 1154167.6 1270388.7 5548089.2 1315737.7 1224193.2 3835427.7 1580631.9 1240705.4 0 0 0 2711587.3 0 0 0 0 1319438.8 1460749.8 1240812.4 0 0 0 1437461.6 0 0 1746317.2 0 1538281.4 1379996.7 1287111.5 1639240.9 13346188.1 1531275.5 1552605 1609842 1564651.3 1581945.1 1904324.5 1398746.3 2269344.8 1431245 0 1843595.7 1437127.4 0 1787021.3 2072036.4 0 1227913.5 1390995 0 1222423.1 1511093.7 0 1693038.9 1545966.1 1534163.3 1530050.1 0 0 0 0 0 0 0 984402.5 910724 1281649.6 1677845.2 1103842.7 2811754.5 521600.1 4197909.6 999920.1 750792.4 1530821.2 0 3625710.4 1320154.3 848620.6 1788968.9 0 9719073.9 1715836.3 1605562.8 1389951.8 0 794209 1366309.2 1428158.2 0 1883537 0 0 1330440.1 1482015.6 995298.3 1310294.6 0 2498012.2 597149.7 0 1361567.7 908468.5 0 1403446.2 2051105.4 1182091.2 0 0 1947156 7041471.2 0 2148120 779059.6 0 1489257.6 0 1254702.1 0 5758777.6 0 1069013.7 2927934.9 0 0 1177286.1 3533822.5 1242843.2 1275857.4 1283297.2 1060116.3 565513.5 0 0 1206706.3 0 0 9291402.8 0 0 1016164.9 1088426.6 1005323.6 0 0 1124271 0 0 0 0 0 5014691.6 1094627.9 987414.3 1048056.2 0 0 0 1258307.8 1124.277_55.7 - - - - - 1124.277 55.7 4 1125.2372_55.7 2552038.9 0 2505350.1 3030194.2 1870255.8 2207751.1 2560595.5 2210036.2 2321802.5 1442413.4 2476927.2 1995391.3 1991689.6 2230679.1 1719406.1 2893465 2726536.3 2054214.1 1439731.2 1860551 2109376.2 2375417.5 2162847.5 2902875.5 2801538 4192942.8 2719467.1 2805452.3 2784945.3 2296456.3 2155075.4 2970475.2 2204447 2403174.6 3512919.6 2871525.9 2727430.8 3431250.2 0 1988416.5 0 0 0 0 2552264.5 0 1349659.1 2638048.2 2495122.2 3195261.9 2475695.6 2600898.1 3634588.2 2922335.5 2564983.5 2579089.6 1918056.7 2829583.3 2392927 1843901.6 2962923.2 3080606.6 1884570.6 2294653.5 2088623.6 3555583.6 1423428.4 2670355.6 2749566.6 2770041.1 3056609.8 2262909.7 2700287.6 2702015.9 2916465 2911313.4 2592942.4 2890032.5 3013659.4 2975943.9 2173255.9 2775482.5 3454013.1 2263806.7 1195869 1489451.4 2567111.3 2625189.5 2131769.1 2238846.4 1911951.6 2539551.9 1849835.4 2311946.1 1930701.5 2703097.2 2089026.8 2781155.8 1262410.7 0 0 3053800.2 2560801.3 2405721.4 2378683 2680809.7 2708146.6 2533927.5 2715779.2 2839041.1 2930184.7 2321951.5 2852719.9 2055220.5 1787471 2067986.7 1292505.4 2310918.8 2545406 2108668.1 2381580.7 2114805.5 2751898.4 3164983.6 2848077.6 2721980.7 3752985.3 2660883.7 2310607.3 2565122.2 2053260.7 2543193.7 3211678.1 1403073.9 1682834.3 2635254.5 2077460.4 0 2661529.7 2626862 2169112.6 2852376.3 1986218.6 1517167.6 2228289.5 3122126.3 3610469.2 4149096 2994202.4 2337324.8 3111541.7 0 1776145.8 2390501 3889340.1 2614956.6 2418998.2 2529980.8 1622420.4 2084036.5 2020080.3 2175652.6 2231816.1 2858968.1 2762869.9 3293738.5 2362083.7 1982411.9 2477455 2615760.1 2873109.4 2319965.6 3178483.7 3230883.2 0 2623224.1 1537634 2250547.1 2877338.4 2325895.5 2719829.5 2543223.7 1735355.1 0 0 0 0 0 2583865.8 2012273.8 1801235.3 1885831 2477407 2374736.5 2378151.4 2170370.4 2310754 4373093 2650812.2 2757232.6 3382325 3281774.1 2974343 2440341.1 2600562.1 2813703.7 2736608.4 3041174.4 1718170.7 2637573.6 3100540.2 2436650.1 3150903.2 2646703.6 2592188.4 2349254.6 2570987.7 2642272.1 2579070.3 2533616.9 2559449.1 2803075.4 2881088.2 3019690.9 2487454.4 2688400.1 3425112.5 2919989.8 1656434.6 2708141.7 1566657.4 2139996.2 1725320.2 1443773.2 0 2223474.9 1882385 3092688.7 2653375 2534976.5 2371831.9 2432261 1065793.8 1561821.8 2648977 1562005.7 2870007.1 1125.2372_55.7 - - - - - 1125.2372 55.7 4 1127.2354_55.8 3142516.5 2380061.1 3877266.9 3719553.8 2105741.6 3734498.3 3761507.9 3718705.1 2961821.7 2480130.2 4400373 3320885.9 3790810.8 3395786.7 4069179 3924504.2 2773115.9 2966040.6 3005691.7 2799834.6 3939689.3 3695508.2 2969251.6 3727076 3501704.3 2934871.7 3546205.4 3609914.4 3871386.6 3301622.5 2743190 3706585.7 3537286.5 3795936.4 3904942.3 3978489.2 3317929.8 4079870.3 3170816.5 3763473 3745088.4 3924223.4 2974887.5 3932244.5 3802105.2 4707481.6 3817420.2 2992956.6 4114914.1 2172368 3832417.7 4101405.6 4312485.2 3948444.4 2188749.3 4017981.9 3173292.4 3555476.1 4086029.1 2965985 3447538.2 3136086 2219476.3 3659201.5 4353547.4 3457371.2 2784062.5 2333829.9 3501064.1 3551179.6 3991129.2 3446397.5 2739551.2 3454242.2 3842858.5 4158149.7 2910738.7 3116024.8 3220691.3 3475688.3 3978029.5 4052638.9 4133016.1 3459798.3 3776417 3307664.7 3388668.5 3863877.3 3576952.7 3059831.4 4345723.9 3064811.5 4522452.7 4299715.3 3756285.1 3051369.1 3837495.1 3015562.2 2677827.9 4011690.5 3811503.3 3656413.7 3768156.4 3065764 3805608.7 3483377.8 3692600.4 2627414.2 2977777.7 4018704.3 3931702.5 3876445.5 3822468.9 3877159.5 2851117.8 3793107.7 3666754.4 2998737.1 3038018.9 3790510.7 2489839.4 3818373.8 3494395.9 4618326 3025177.5 3554690.7 5513394.1 3688842.8 2986495.9 3162728.5 3892360.1 3307000.6 4009359 3737599.2 3572017.9 4042650.9 3462306.8 0 2882290.3 2631653.4 3675942.1 3187592.5 3753030.3 3006955.4 3134820.3 3785685.7 3822182.6 4732452 2775886.8 2972985.8 3528562.1 0 2549861 3646052.6 3626000.4 2761411.2 2687091.3 3364430.9 2635396.9 3821204.3 3527903.5 3731449.1 3740642 2796075.1 3998106.7 4010731.7 3702313.7 4032172.7 3276809.2 3495889 4162491.8 4187656.7 2600958.5 2899738 2800403.8 4056097.5 3348365.8 2768238.1 2924976.5 3308498.4 3724986.6 3549213.4 3285352.1 3997893.3 3339494.7 3351082.4 3907563.3 3594144.3 3528209.2 3220190.2 3366958.2 3513271 3359381.9 3303015.9 3748482.8 4009753.8 5066401.7 5379664.8 3262494.3 4210701.1 4010972.4 3192613.5 4413550 3834032.5 3977063.3 3368372.5 3193766 2555455.1 3746426.7 3372233.7 3990845.2 3132371.3 4509788.7 3991183.4 3247448.9 2136234.4 3947285.6 3612976.2 3046467.3 4266863.9 3515202.3 3788362.2 4113056.9 3828434.4 3951504.9 4143786.3 3857228.2 3319382 3039182.6 3362124.3 3421442.8 3436608.1 3803580.5 2622670.9 0 2669927.2 2624090.3 4010107.4 3911576.3 2281605.9 2886201.6 2939833.8 4030271.4 3459884.1 3184824 3006692.2 3524573 1127.2354_55.8 - - - - - 1127.2354 55.8 4 1128.1963_55.9 2567763.1 0 2342905.3 3364936.8 2239091 3436056.3 3218401.2 2468560.5 2887552 2851397.8 3284366.8 3120559.5 3577719.3 3033393 2901809.9 3102422 2886751.5 3146405 3590747.9 2116951.8 3710632.6 2871080.8 3027541.4 3306534.9 2811346.4 2655005.2 2720660.7 2571658 4042422.7 3996706.5 2652990.8 2245440 2714319.6 2090286.5 3622981.8 3286464.8 2385712.3 3589729.1 2688753.1 3341064.9 3218253.8 2781916.9 3310643.3 2507285.1 2411142.8 3828439 2948069 2719495.8 2625518.4 1979924.8 2977506.8 3632510.3 2717235.9 2551638.9 3185679.7 2819284.8 2908161.5 2630626 3587853.4 3486743.6 3112267.9 3907018.3 2905157.4 3287349.6 3423230.2 4004569.3 2838386.3 2999682.4 3680645 3817471.7 3050415.5 2313102.4 2544368.6 3485306.2 2980569.6 3087811.8 3321906.1 2939619 3428439 3493721.2 2837699.8 2979147.9 4115718.7 2884285.1 2511107.2 2577234.9 3319456.3 3170465.7 1794696.6 2200128.9 3539009 2274017.8 2810492.1 2750203.9 3141336.4 2126390.6 2943582.8 2486960 2361982.8 2792329.3 2636290.4 3427160.8 2727985.8 2798786.5 2839795.4 3046789.3 3205205.6 2830352.7 3203159.1 3046124.8 3217706 2928427.7 3171591.8 2852453 3520477.8 2410627.5 2892475.2 2270454.4 3133313.1 2763503.4 2349720 4247246.1 2716774.3 2819704.3 2814206.7 2894307.2 4986953.7 2592284.2 3052378 2979995 2468555 2673011.4 2829811.8 3469639.4 2790425 2742091.5 2667219.6 0 2432398.3 2309430.9 3328716.9 3452366.1 2757587.1 2727847.4 2949705.2 4200497.9 3376975 3565302.2 3757822.8 3079692.5 3396400.5 0 2323727.4 3029685.3 4280306.1 3006247.3 2263329.8 2818674.6 2147772 2995026.9 3220272.9 2501522.2 2915748.9 3065806.2 3574596.3 3908220.6 2841117.9 2927084.9 3133521.3 2724085.7 2479956.1 3467461 3188011.9 3892212.6 1841639 3291602 3291606.1 3327516.8 3146155.4 3823941.4 3586923.9 3278151.3 2801612.7 2976406.5 2359703.2 2597046.8 2467469.8 2940482.8 2394020.1 2616306.4 2642378.6 2495845.6 2421804 3087688.6 3043347.7 2625523.4 3907353.5 3622910.3 2810177.2 3080025.9 1976290.9 3540880.4 3223493.3 3659404.3 3621223.7 3296546.4 3082205.9 4370755.7 3752392.4 2933715.2 3964739.8 3531117.9 2582542.6 2730464.5 3566862.6 3393863.8 3345596.7 2714146.4 2213779 2996172.1 3085042 2965316.4 2448125 2924551.3 2895236.5 3145912.8 3141638.4 2629887.7 2547717.7 2743815.6 3074312.6 2891479.9 2809786.2 3118943 0 2685882.2 2161018.7 2230986.7 3403287.2 2444742.9 3230683.3 3099959.5 2484766.1 2181685.2 2287436.2 2938817.5 3210769.1 1128.1963_55.9 C06026 Di3-deoxy-D-manno-octulosonyl-lipid A;KDO2-lipid A;alpha-Kdo-(2-4)-alpha-Kdo-(2-6)-lipid A;Dodecanoyl-(tetradecanoyl)-KDO2-lipid IV(A) M+H+NH4 Unique NA 1128.1963 55.9 4 1129.2328_55.8 3191794.3 2049773.9 2495385.8 2693432.8 3198158.3 3579278.6 3187941.7 2999376.8 3790190.3 3079425.5 3623519.9 3615955.7 3748897.4 2329498.9 3946876.4 3762318 3308355.8 3597784 3762393.8 3657227.4 3649380.5 3391542.9 3525532.5 3905681.2 3283016.9 2825710 2844308.1 2837430.1 3596370.2 3902770.1 3446443.5 3100885.4 4110559.3 3084696 3867879.4 3536639.1 3445698.8 3890812.3 3671436.9 3069018.9 4690183.8 3351469 2764530.6 3390264.3 3406316.5 3719185.2 4132994.8 3312912.7 2886888 3058536.1 2703107.4 2805342.3 3039159.4 3791891.9 3514004.8 3783246.1 3500354.6 3329772.8 3573543.8 3127330.5 2942940.9 3072009.8 3233447.6 3404953.9 3537958.2 4326652 3419786.3 3662104.9 4487919.2 4224775.1 2572078.9 2883717.8 3276243 3589487.4 3599150 3445757.1 3935783.6 3543771.9 3641137.8 3322663 3952916.9 4030687.8 4603115 2774850.8 3172623.3 3393418 3391292.1 3666945.9 3759318.2 2871171.7 4127613.6 2871114.3 2980839.4 2827691.2 3851202 3630477.6 3098083 2700811.7 2730942.9 2712150.1 2582073.9 2428435.5 2177077.4 3666825.8 3596414 3244725.9 4075813.1 3305537.2 3542358.2 4012800.6 2937771.7 3865613.3 3146822.4 2785777.4 3048554.5 3460351.3 3600001.3 3365582.7 3901708.2 3909623.7 3204253.7 3542148.7 3426946.5 2752619.1 3739294.9 2925721.2 4951096.1 4051572.9 3954968.2 3292864.2 2980869.3 3304443.2 3689425.6 3187850 3405485.7 2886894.5 3323401.6 0 3065934.6 3621676.1 3446630.9 3119339.5 3721393.8 3316681.4 3110800.8 4104691.2 3719661.9 3829065.6 3869086.6 3368235 2414529.7 0 3280131.9 3058073.7 5292161.9 3305436.6 3026633.1 3174047 2471778.1 2802815.4 3684203.3 3521489.5 3222131.2 3515867.3 3440496.4 4313923.9 2976710.9 3701687.7 3557390.7 3323597.8 3563590.6 3901782.9 3283346.8 3196543 2391336.6 3510320.6 3585553 3815387.8 3436519.4 3417000.5 3876577.9 3197751.2 3394881.8 3687525.7 3206231.7 2761150.7 3685185.2 3031228.3 2740249.4 3170372.2 3621200.8 3310064 3387337.3 2949504.5 3296675.9 3390999.3 4287913.3 4102696.2 3667254.8 2499094.8 3062097.1 4154347.9 3866977.5 3192913.1 3988523.9 3908677.9 3635876.7 2837631 3368804.1 3645077.4 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3056402.5 3055480 4404370.2 4498017.4 2975484.6 3735085.6 0 3565207.1 3488364.1 3159841.3 4405863.8 3652966.5 2613964.6 2794980.2 2963185.4 3587708 3802951.3 0 0 4080389.6 2702489 3752100.1 3938809 2513476 5489010.8 3293326.7 3794789.8 3607931.2 3939840.5 3756284.2 3942150.6 2912279.8 3131372.3 1810620.8 5314755.2 2997431.8 3862692.5 4910641.9 3797457.5 3099397.3 4863441.4 3323870.9 3969757.6 3099083.9 3840619.2 3874121.3 4230021.9 4941342.1 5096663.4 4172268.9 4180050.7 3361445.8 2881299.5 3520782.8 3923800.5 3942144.6 4156437.1 2888879.7 3718938.6 3427733.8 3536435.2 3875799.9 3052873.9 4423697.1 4187120.5 3065025.4 4002105.3 3655052.1 0 3822083.1 2631882.4 4390049.4 2993110.1 4009162.4 4365423.2 3558926 4875513 2647979.1 3576300.4 2353706.6 4114525.7 0 3621597.3 4093660.4 3973535.6 4208280.7 3433864.3 4006753.8 4593286.7 4677212.2 3444992.9 3945189.1 2935946.1 4780603.3 4000217.7 3877521.2 5244162.9 3210784.1 4259315.2 4093994.8 4745094.8 3941329.9 4288019.3 0 3689095.3 3958161.1 4059722.2 2908488.7 4072485.4 3671621.9 3661345 3727849.2 2611968.9 3191209.1 2417827.3 2361353.1 1140.7678_65.6 - - - - - 1140.7678 65.6 4 1142.2192_55.8 2504540.7 2501920.9 5308432.1 0 2935616.9 3544642.1 2515452.4 2844544.3 3248897 3184231.3 4058881.3 2219025.8 3191850 3285335.2 3126504.6 3038897.5 2214006.9 2427130.7 3872655.9 3159733.4 2901681.8 3266498.7 2983499 3741482.8 3610245.7 2934842.8 3273850.7 2839187.1 3814773.3 3631065.8 3565390.6 3617628.9 3451761.4 3222005 4127808.9 2865272.2 2658615.7 3513298.8 3408194.3 3114600.8 3905779.1 2729123.5 3305819 3015962.2 2840825.2 3435389.1 2823590.3 2963780.7 3354295.8 3209944.3 0 2301062.7 3431957.9 3472251 3387015.5 3272991.1 3075374.8 2594027.9 3476353.1 2818882.8 2797102.5 4334014.3 3667826.9 3032241.3 3290909.2 4043006.2 3041521.4 2988803.4 3376437.9 3541514.9 2980162.2 3578626.7 3160946 4094100.3 2437355 3080680.1 2960580.8 3903282.8 3601343.1 4300524.7 3728528.1 3492783.1 4286113 3285317.3 2953472.4 3040425.4 3427727.9 3656310.7 3010668.3 2415333.8 2936085.1 3443550.6 2342003.8 4369353.8 3430359.9 3083643.7 2806090.6 2600803.9 2307017.6 2764542.3 3171509.2 3233471.4 2338167.8 3494537.6 3718456 3209491.9 3604061.4 2997432.5 2437164.3 3648280.6 3671641.7 3572546.5 3927693.2 2503092.8 4102910.4 2995428.2 3230304.1 2550831 1840368.1 3007464.2 2882962.1 3740532.7 3208506.5 2555998.9 3631189.6 3217031.4 4297033.6 2642371 3164234.7 3303431.5 3568929.6 3041015.2 3132496.5 2899525.7 3194924.6 3535963.4 2658745.7 0 3366511.1 3019307.1 2890770.1 3810607.2 2573233.3 3148880.5 3557920.4 4524961.9 4099663.7 2876863.3 4045170.9 0 2284311.1 1818206.2 2863095.5 3187072.7 4950056.6 3403340.2 3600340.9 2791103.1 2290513.8 2653926 2914935.9 3288660.3 3382253.5 2869983.7 4084539.7 4001434 3169066.2 3354547.2 3359510.5 3846716.2 2642814.5 3636079.2 3052705 3514950 2112516.3 2421504.8 3751813.5 3773769.7 3013083.6 3698716.5 3557126.8 3408332.7 3129193.6 3026484.6 3154073.9 2617827.7 3693464.5 3028475.1 2833146.2 3472989.3 2932731.7 3651985.1 2838553.4 3151155.3 3231970.9 3534962.3 3572161.4 3428586.4 3111608.2 2901384.5 3342736.7 1962496.4 3514708.8 3666583.6 3816581.9 3496385 3736885 3694654.7 3028847.4 3372240 3838567.3 3912139.6 3165855.7 3966506.1 3725009.7 4182698.2 3494963.2 2806531.7 2798653.3 3598541.8 2754937.5 3205323.7 2843384.8 3113730.5 3601729.6 2800327 3985221.6 3379600.7 2734473.5 3538008.9 3627920.3 4293226.7 2155630.5 2092976.8 0 3031876.8 2916905.7 3645478.4 3099098 3127402.5 3142371.9 3100579.6 2151543.8 2653893.8 3306738.9 0 3239890.3 1142.2192_55.8 C12638 Quercetin 3-O-(6-O-malonyl-beta-D-glucoside);Quercetin 3-O-malonylglucoside;Quercetin-3-O-(6-malonylglucoside) 2M+ACN+H Unique InChIKey=NBQPHANHNTWDML-UHFFFAOYNA-N 1142.2192 55.8 4 1144.2165_55.9 2408803.3 0 3083823.8 2372742.8 2446122.6 4149537.4 2969650.4 2807966.6 2936562.7 2500843.2 3912572.3 2952935.6 2625601.1 1667456.6 3263049.2 2718762.9 3356032.6 3356374 3344783.9 2063927 3192257.5 2128194.1 2655063.8 2803943.5 2065478.9 3458725.5 3795702.3 3258483.4 3982255.5 3690526.3 2594626.5 3523526.7 3907455.7 2981135 3881998.8 3406318.2 3223949.3 2769380.1 3274358.2 3462401.5 2734984.3 2846065.9 3853825.2 2400444.2 1784359.9 3125994.4 2539320.7 2601160.8 2857164.3 2809206.7 0 2523563.7 4065121.1 3557278.9 3309238.8 3099817.8 3022280.9 2799275.7 2522999.3 2959634.7 3297502.8 3372663.1 3510694.6 2413743.2 3307642.6 3689988.8 2865833.8 1428430.9 3536421.3 3948844.6 3160700.6 2413848.9 2452743.6 3283344.2 3486439 2493879.2 2424939.4 3044588.9 3136569.8 3379134.7 3044572.6 3273546.8 3916663.3 2803880.2 3038505.6 2870600.3 3065722.4 2094301.6 3067893.1 2465769.2 3193822.4 2322947.4 2111807.4 3303280.3 3370872.1 2712027.6 2090655.2 2624411.8 3963722.6 4839968.5 3327332.1 3747892.5 2697071.1 3113477 3212377.3 2821345.7 2226220.4 2296342.2 3300683.9 3191704.1 3519672 3142985.4 3313387.3 2685790.4 3206686.6 2755901.3 3260742.6 2458196.8 2651943.4 3190664.6 1647445.5 3457354.1 2812441.5 2663632.2 3234028.7 2894214.4 3941238.7 3000876 2374557 2192426.5 2253218.3 3605271 3176940.4 3075697.9 2557952 3105844.1 2676786.6 0 2071641.4 2394410.3 2922384.3 3066022.8 2944333.1 2464798.1 2643041.6 4124353.4 3259478.9 5058110.5 4580199.5 4106656 3112310 0 2628484.8 2958023.5 4238944.2 3351716.5 2994883.7 2050867.2 2466044.3 2765390 2610172.8 1992305.7 2496837.2 3055036.3 3504236.2 3049089.2 2823069.7 3313097 2863331.4 3397904.9 2636789.1 3422344.8 2144781.5 3579359.1 4274141.1 3306755.2 3238987 3037959.2 3157146.9 1926916.7 2828020.1 2613713.8 3517333.7 2740985.8 1941959.1 2792930.2 2637505.9 3263671.5 2915715.1 2669022.5 2728720.9 2744179 2351923.5 2512897.5 3282317.1 3162841.2 4925605 3988512.8 0 3425855.5 4164345.1 2594232.8 2986128.6 2666436.6 2984767 3162450.5 3262961.9 3398914.1 2922526.1 2705619.6 3180358.5 3119813.4 3209231.5 3249643.7 2436495.2 2773445.7 2842091.3 3253597.3 2806562.7 3192850.7 2827649.8 3137136.2 3425603.1 3421655.6 2930898.7 2868223.4 2865869.6 2760985 3062110.7 2709241.2 2966273.8 2371119.3 3173032.1 2527719.2 6718745.6 2357898.4 2635094.4 3265103.5 3151053 2530891.6 2833229.1 2777245.6 2733101 0 2731329.6 0 2733310.4 1144.2165_55.9 C12051 Micrococcin;Micrococcin P1;BRN1070340 M+H Unique NA 1144.2165 55.9 3 1144.7802_65.8 25550673 9161382.6 9589544.8 23248283.6 7775562.4 7862905 8106744.2 10227824.9 9445263.1 9535279.6 9610105.3 9974705.2 9595818.8 8659445.5 9625548.3 8409465.1 8386819.3 19347309 11073384.3 9721782.5 11033994.5 8950134.1 7757271.5 9143973.3 8508789.2 9714621.6 20752732.8 8933754 10202024.6 7799148.6 10195102.5 7478262.4 11087496.5 10097121.5 9466683.6 9911738.7 9715779.1 9373181 9227253.5 10030527.8 11031054 9248192.6 9779648.5 7658804.1 10187549.7 8830900.8 9641867.9 8474987.1 16185307.3 20193279 9038736.8 13194857.5 9650603.6 25897735.8 10383599.5 8210802 9612224.3 10067304.2 7663934.2 8161053 8413416.2 13413858.6 8379078.9 8637857.3 8042244.8 9735627.9 7108568.6 8704083.9 9466170.8 9496764.7 8152140.3 9189835.8 13565074.6 9775505.9 17072110.6 23855172.8 20892800.9 8896163.8 16155179.1 9758529.1 8958600.3 8342338.4 9337983.6 9383563.1 13150538.4 8601900.8 10097887.8 9302770.8 8651414.8 8895228.3 7692281.4 9088405.9 9669669.4 7932792.8 9747723.4 8235381.1 9536117.2 8987760.3 17278656.4 8743546.1 8152481 8602252.5 7988471.4 15217990.6 20173190 19556496.3 10255724.3 11202882.1 7482249.5 9658691.9 8752378 9442282.9 11237488.3 8233588.8 8212571.8 10544234 11174337.7 10115979.4 10077748.4 9601124.8 8030840.2 10863250.2 8652864.8 14752568.1 11471236.6 10355682.6 5349098.2 9543157.1 9538468.4 20044328.4 9692945.8 10668066.3 9485407.4 10822636.6 10156042.9 8931572.2 10020111.2 1873803.8 9716450 9076399.1 9074058.7 11973457.7 7753201.2 8631790.3 10671387.2 8456025 14405388.3 25121162.5 14727214.8 6854154.2 6918732.4 8995590 16714268.3 10364989.6 7061657.7 9160251.9 8488417.7 8799039.5 8595901.2 8943832.6 9226324.3 8722465.7 13392782.6 9833663.4 8850365.1 10741006.9 9492443.6 11016475.5 10158558.1 7940617.4 14200782.2 9729574 9889218.1 16530374.2 18856122.1 8445773.2 9329517 19578874.5 10439759.7 9282411.8 9970021.1 23084885.1 9655767.4 7868696 8425434.1 9557864 12989969.6 10326473.5 9163899.4 9175773.7 9941512.7 9037174.9 9490143.5 8614512 9715125.6 9264413.1 24526225.1 20558306.6 8514516.8 18850592.5 8197821.4 8003043.9 21769436.3 6149307.5 10049649.1 9314814.8 12495184.4 8983590.4 10494282.9 9733960.8 10464050.1 8808513.1 8301402.6 9203648.4 9977602.5 8454417.5 10526163.4 9953859.5 10058006.1 9876219.5 9936416.5 8712698.1 18314947.5 17779294.2 20910317.6 9159311.3 8041797.5 8912907.8 8953717.5 10167313.6 9568610.3 9436862.2 18331623.1 9958153 2292121.1 10736501.6 10080855.6 8877243.1 11471418.6 8803906.7 9166086.2 17156832.3 10366375.9 8995595.7 18536613.4 8283187.4 8964783 1144.7802_65.8 - - - - - 1144.7802 65.8 4 1145.2828_65.7 15472871.4 16508261.1 15685329.7 16159878.6 12254294.1 12645225.4 14325615.4 13066797.7 17672098.1 15913462.6 16202843.1 13985044.3 14593823.3 12824645.3 12539322.8 13331539.8 12704659 13930350 18015878.4 17998611.9 17659644.5 14141064.9 8888129.3 11063118 12687615.6 18378799.6 16824156.3 14044082.6 15714191.7 8689023.9 16457387 10244201.4 17687439.5 13465935.2 12200569.8 17582644.8 16760298.8 12208148.4 12409016.1 16907377.5 17366141.2 12905550.2 15041104.8 15064041.6 16746816.1 16579889.8 13607555.7 9973555.9 17624126.5 18290971.7 15465751.3 14966835.4 16632010.3 15505561.1 16394227.2 13916632.5 17639972.3 18245461.8 11860493.9 11928149 18025743 10581829.7 11151977.4 13573157.4 15886405.3 16613844.3 10591703.7 13978904.8 14438167.5 16448160.9 16449761.6 15917541.6 16564914.6 16758414.3 16315766.5 16285438.9 16813512.3 16066800.5 15613745.1 17680520.3 16836074.5 14091988.8 12753376.1 11590306.3 15337331.8 11583409.8 17941824.9 15303235.1 15192187.1 12229036 11500439.3 8228198.8 16970102.3 9952593.9 12784345.4 9522026.8 14833991.7 16615808.6 14870598.6 15306226 13944199.1 16605774.6 17252553.4 16991374.2 15090580.9 12891462.2 15217753.6 17822448.5 12040605 13873208.7 9285035.7 14726359 14066146.8 14583459.6 15803448 15219336.8 12320149.2 12942552.2 12167873.7 12620932.1 12830427.9 15569101 15063739.4 16157360.6 18416136.2 14516209.7 7119070.4 15710476.7 12818462.6 12248855.4 18197996.4 18848043.6 18252341.3 17505335 14234370.2 13922412.9 9491600.7 0 13403107.4 12352372 14197812.9 16984916.4 15223001.5 13182141.3 14251526 13716063.3 14683377.7 16199524.8 18020044 13886729.4 13257056.1 15512275.8 13193690.2 17828156.6 9905794.1 10737486.4 15197094 14883954.4 15748760.6 10936430.7 13894358.6 15356696.4 10341646.9 11970407.1 9536489.2 14877412.4 14961891.2 16642300.8 11561490.9 6836656.1 16422934.4 16663252.1 16274583.1 12427384.8 13721253.9 17572862.3 13618375.3 16873818.8 18166801 13276279.3 13750550.5 17780848.1 15209010.9 15301082.4 16366393.6 18743027.5 17296699.4 18140742.3 16198985 16652267.9 14678987.5 16740533 17918223.2 16731904.2 15449896.9 15985535.6 15083009.5 14194667.5 17846842.9 15523092.6 18368642.4 15576827.1 17766908.5 12221193.9 16602171.9 17296330.9 13373846.2 17912723.2 18671611.1 15729653.8 15321247.5 11228504 12995601 12479906.5 16627198.5 14864128.8 18320561.3 13746293.9 17573602.4 18495031.3 15903335.5 12490918.1 14726933.4 15263067.6 16858402.7 18568414.5 11244204.3 12205525.3 14265146.7 11096499.2 11271315.1 12918668.1 16751758.2 15511169.6 7410401.4 13581411 15733867 16899281.1 17429795 12976338 11835626.7 13284563.7 14452090.7 16372735 15569234.7 15464922.9 11971447.5 1145.2828_65.7 C04804 UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-26-diaminopimeloyl-D-alanine;UDP-N-acetylmuramoyl-L-Ala-D-gamma-Glu-6-carboxy-L-Lys-D-Ala;UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-6-carboxy-L-lysyl-D-alanine M+Na Unique NA 1145.2828 65.7 4 1145.7839_65.7 9465774.2 7325215.3 7404624.3 7215131.2 7072660.7 7158783.9 6712054.6 5538331.4 7791553.6 5014215.3 7279345.8 6313781.6 7210047.9 7419239.7 4305364.4 7138374.1 6611359 7393439.9 7009677.7 7026293.4 7834759.8 6690868.2 6269062.6 5696127.2 7803651.7 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2018493.2 5187280 0 3472292.1 1996745.4 0 2181484.1 0 0 0 3593857.7 0 0 0 2737138.2 0 3394606 0 0 0 0 3722891 4283289.1 0 2867426 0 2604252.4 0 0 0 0 14849336 0 0 0 0 2274895.3 0 2833183.2 3219104.6 0 3418797.5 0 2818401.4 0 2636810.5 9425387 0 2245496.7 0 0 0 0 17471113.2 0 3054114.7 2782504.2 0 1744599.2 0 0 0 0 4217297.8 3688884.5 0 3542253.6 0 2762993.9 0 3146561.9 0 3029211.9 0 2165033.1 10960310.3 3162754.7 3139221.4 0 0 2115811.8 2865175.2 0 0 0 0 3020229.1 0 0 2939216.3 2977190.9 3526881.5 4901692.1 0 3437473.1 0 11937776.3 0 0 0 0 0 2196121.1 16826973.6 0 0 0 0 0 0 2737817.7 0 0 2752504.1 2622183.3 0 0 0 2809702.6 2635407.6 2066103.3 0 0 0 0 0 5035727.1 2454106.9 0 0 0 0 0 1166.8252_65.6 C05086 Cyclosporin A;Ciclosporin;Cyclosporine M+H-2H2O Unique NA 1166.8252 65.6 4 1168.7458_65.5 3654217.1 3517463.5 5456023.8 4081377.2 3314618.4 5432290.6 5345538 3839412.9 4128324.4 3927654 5254734.8 2584323.7 5089353.3 4281844 5412125.1 4046079.7 4456155.6 3702381 2520459.5 4088218.8 5855191.3 4597274.7 3911031.9 5841486.2 5028412.3 3854931 4438333 4367069.5 5497810.8 5540976.8 3126581.9 3616429.2 7057273.2 4681964.6 3269625.7 5639853.8 5642927.9 4128993.1 5608302.7 5323991.9 4080625.6 5783441.5 3416821.3 4334411.3 3533573.5 3001199.1 5751511.4 3212541.1 4771982.1 3806111.3 3281998.9 6678151.5 3937205 4210693.6 4499966.7 6632022.6 4410682.7 4967886.1 5618122.2 3436307.2 4403266.1 3787875.2 3749061.7 5179215.7 3697496.1 4909520.1 3542061.9 5233777.7 4416415.2 4452790.2 4928256.4 4142032.3 4319616 5805738.3 3916861.8 2963123.2 6007531.1 4989225.2 3367048.9 5433119 4123385.1 5628165.7 5244038.2 4466303.2 3819719.6 3506506.4 1587231.3 4661990.2 3069399.8 4730121.4 3827037.7 4243296.4 4570935.7 2865596.8 5181236 4122029.1 4622618.8 4077289.8 3770882.8 2271169.8 2563405.8 4739155.7 4082384 4358016.8 4479556.1 4986128.6 5102937.3 4269074.9 2670036.8 4525728.4 4001337.2 4936687.9 5529413.2 4364319.5 5544380.8 4952458.8 5762082.8 4535325.3 4104071.2 3722597.2 3730804.4 5080339.1 2357371.2 3731624.4 5327076.9 6271800.1 3764790.2 4648804.5 4572764.2 3666594.2 3907184.3 2570428.7 5344033.9 4777538.7 4079538.3 3794372.8 2948893.6 0 5186042.6 2413527.8 4688592.4 5055587.7 3427852.4 3712212.9 4586796.1 4656346.5 4467595 4212197 7310226.4 3252854.5 4961702.9 4091476.5 4587470.3 2332991.4 3610491.3 6066717 4502827.5 4304782.3 3344395.5 3021772.8 4031705.7 3382246.4 4065560.3 5426251.3 6030901.2 5950847.5 4268489.8 4327224.8 5332736.1 4063518.3 3861060.5 3900657.3 4314455 3811212.4 3379621.5 3359526.6 4923946.8 4687023.2 5936678.9 4312822.2 4005232 6229819.4 5000673.4 0 0 4980858.4 5104848.3 5319158.9 3506350.6 4102122.5 4066781.2 4864010.1 4948926.9 3901843 6091605.5 5655537.6 5144267.7 1542478.4 3913565.4 0 3283823.3 3801724.2 5695215 5437771.5 6123749.5 6211841.2 2935721.1 4450016.7 5421019.3 5462217.2 4677850.1 4513916 5245763 4765635.9 4106148.1 4673554.9 4618252.2 3986773.5 3961879.7 5096201.5 5395518.2 4614299.7 4108530.5 4353554.2 4851626.3 3902342.2 4452938.4 5043290.1 4637699.2 4959759.8 4345648.5 3431120.7 5911666.7 4806390.9 0 4076166.2 6264558.1 3285288.4 6234022.7 3197891.2 3928797.9 2929855.4 3194858.1 3643679.6 4342732 2534222.8 2967108.1 1168.7458_65.5 - - - - - 1168.7458 65.5 4 1169.5343_27.5 0 0 0 0 5492946.5 0 4601494 0 4662739 0 0 5130141.3 3491041.8 6065253 14200062.4 0 0 5381617.1 0 0 0 0 3620543.7 0 0 0 0 0 0 0 0 0 0 0 5419733.9 0 0 0 2316747.3 0 3811024 5470837.8 16604300.9 0 4423650.5 0 0 0 0 0 0 0 0 0 0 0 0 0 2405030.5 0 10518286.6 0 0 0 0 0 2883652.2 0 0 12390612.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4587172.2 1881499.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4152473.4 0 0 13220501.3 3612210.3 0 0 9978353.2 0 12300855 0 0 4209045.5 0 0 0 0 10275352.7 0 0 0 0 0 0 0 0 0 0 2527388.1 1369818.9 0 0 0 5529183.1 0 0 0 0 4524883.1 7156277.1 0 0 0 0 0 0 0 0 0 0 4910288.9 0 1748402.4 0 0 0 0 6633903.1 3744070.1 0 0 6221067 3616933.9 0 0 0 0 0 8132994.2 7261547.5 0 0 8143222.2 0 5061890.1 7020433.4 0 0 4541674.3 0 17079070.4 0 0 0 0 4386477.6 0 0 0 0 3285389.5 0 3940477.9 0 0 0 0 0 0 5680452.7 0 4644769.9 7820943 0 0 6271640.9 0 0 0 5652036.4 8970122.5 0 1327740.2 4697304.4 6312600.1 0 3713040.4 375739 0 0 0 0 0 0 0 6577454.9 4756581.4 8831429 0 0 0 0 0 2776532.1 0 0 0 0 9060853.9 0 0 0 0 0 1169.5343_27.5 C08933;C18822 Camellidin I;Landomycin A M+Na;M+2ACN+H Multiple InChIKey=LVPIRHCYMUTMPZ-UHFFFAOYNA-N;NA 1169.5343 27.5 4;4 1170.5384_27.3 0 0 0 0 5034646.2 0 4236911.7 0 0 0 0 5022462.3 0 6219261.1 14101517.8 0 0 6196508.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5361352.4 0 0 0 0 0 0 5236120.7 14586761.4 0 0 0 0 0 0 0 0 0 0 0 19422234.1 0 0 0 8318781 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4583834.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3500134.5 0 0 11094851.8 3261728.5 0 0 15471635.5 0 11587176.3 0 0 4126650.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6275809.3 0 0 0 0 4001984.5 6823840.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8611791.9 0 0 0 0 0 0 0 0 0 0 0 6444073.8 0 0 5108688.5 0 0 0 15996542.9 0 0 0 13422295.7 0 0 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5736001.2 6223084.4 8031449.9 7085892.4 6505864.8 7075274.8 6508133.1 6012471.4 9020246.2 6761112.4 5767395.7 6088892.4 8934516.4 7080605.8 7016731.1 7617658 5609862.1 5932368.8 5835332.7 5162355.4 6842769.2 4555716.7 6038909.8 6426335.3 6837218 5068704 5044427.9 6121957.4 6841780.6 7575590.8 5807403.1 6162140.1 6937061.8 6769265.6 7347653.8 5667507.1 4542617.1 10619211.3 7438404.4 6699173 5255014.5 6274409.4 6597487.7 6433886.6 7541136.1 7871128.8 5917872.6 6291220.9 5886667.8 6245297.2 9118582.4 8075938.7 4778944.5 7422098.8 6453132.2 7726952.7 6777644.2 8163677.5 7743099.9 7802080.8 7651274.8 6473955.2 7339755.6 4006558.8 13349925.4 6264060.8 5455739 7889469.2 6626486.1 6122426.4 7033893.1 6015591.8 6660965.7 6800703.9 5211610.5 5261313.3 5229530.5 6706605.3 6214495 7104952.6 5868169.2 7224597.2 7171195.7 6489491.6 5745513 6092853.5 6532682.4 5893179.5 6373708.4 6157724.5 7396460.1 7593343.2 5976474.9 7258993.4 6638821.6 6643878 5712562.8 14017987.1 6185021.8 6164623.6 7264938.7 7335800 7667072.2 8215309.3 8562528.8 6873532.8 7780698.4 8987242.2 6818277.9 6267841.8 5719664.8 6887892.6 6532234.1 7750462.3 6876526 11866095.3 7232466.3 8741017.7 6403558.9 7602945.7 8287839.1 6219170.1 6870003.2 6615030.3 5773468.4 4425041.6 5853734.8 5378272.4 7557460.1 6374333.3 8198426.2 7803038.7 5657415.2 5970198.4 8660883 8208029.6 9150471.2 8057460.4 8261015 7265492 8296065.2 5945436.8 8775744.5 7992409.3 8093944.5 8070608.1 6417371.5 7630283.3 5279515.8 5487898.1 5436327.1 7145443.7 7477530.2 7226184.9 7289577.5 4952852.8 7335332.6 5589137.9 9277958.6 8948168.5 3688413.5 9122705 6324018.9 5635248.1 7126002.7 6424663.8 6800824.8 6413093.8 8658194.3 5424718 6993309 4148952.8 6449464.9 1173.7606_65.6 - - - - - 1173.7606 65.6 4 1174.2618_65.5 0 2700185.7 0 2885667.5 0 4035631.2 0 0 0 3078085.8 0 2200669.1 0 3311860.9 3353708 0 0 0 2492371.9 0 2925683.7 3538476.6 0 3347357.2 0 2660580.6 2653572.6 0 0 5634017.9 0 0 2366935.1 2291121 2784643.4 1621885.7 3272494.9 2759380.5 0 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5442982 11908664.8 9099870.8 7705894.2 8963146.3 10834740.4 12660109.2 9756588.8 9458988.7 13265465.6 12598332.4 11866471.2 11508206.5 13519272.1 13863082.4 11473928.3 8564371.8 13795951.9 9920224.7 11217888.1 13806107.1 10044313.2 8561098.1 10361137.5 14652574.1 10147878.2 13626498.6 15578409.8 9728564.1 15666143.2 12739667.9 15437074.9 10500720.7 14663316.3 13576870.5 13015240.1 14722916.5 9655616.4 13922728 12437090.9 13446867.2 12623231.4 11000823.4 12109853.4 12837935.1 11830536.3 13154561.7 8205429.3 15290739.9 7380219.6 13249861.5 13927516.1 8731196.9 10702475.2 13104823.5 14043289 13968013.7 12085474.8 5729045.3 8795713.6 14076467.1 11977113.7 13634219 14027555.1 5981040.7 9576274.3 13288373.6 12302142.1 12439265.5 11366809.8 10854951.8 10283305.7 10992421.3 12139235.8 9415414.4 11697079 11745778.3 11916459.9 14070319.6 9619495.9 0 15769626.6 12619064.4 13450198.9 12835400.1 14334817.9 13154404.7 10326358.6 9525423.8 12174456.1 12177669.6 10692047.5 11334012.1 1179.2765_65.7 C10221;C10238;C17639;C17640 Epicatechin-(4beta-8)-ent-epicatechin;Procyanidin B4;Catechin-(4alpha-8)-epicatechin;Procyanidin B2;Procyanidol B2;Procyanidin B5;Procyanidol B5 2M+Na;2M+Na;2M+Na;2M+Na Multiple NA;InChIKey=XFZJEEAOWLFHDH-VUGKQVTMSA-N;InChIKey=XFZJEEAOWLFHDH-NFJBMHMQSA-N;InChIKey=GMISZFQPFDAPGI-WXXMRKNTSA-N 1179.2765 65.7 4;4;4;4 1179.778_65.7 11345090.8 11387718.9 11287941.6 11175557.4 10201877.3 10009432.3 9415333.7 12546790.3 12197523.5 8528036.4 10132757.7 12768977.3 11480204.7 7954744.5 9233478.3 8654548.1 9567700.7 9661943.6 12121605.8 10631518.7 9370201.1 8783805.4 7896384.9 20956224.5 10934956.3 9066872.9 11337959.9 9631776.8 11309390.9 8675209.9 11019348 8378059 11055381.4 9496797.1 10164954.5 10417222 11366002.6 13014634.3 10222521.4 11092163.7 13497227.4 11204277.4 10526777.6 9500610.8 9300155.1 11332259.2 11716241.5 7644322.4 9274193.7 11695393.6 10808027.2 11582054.5 12609304 13676627.3 13836598.2 8121435.1 10508250.5 11471381.8 8237265.1 9925786.4 12266317.5 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1477282.6 2476861.4 3028971.9 4034914.4 4339977.3 2741467.1 4453561.4 2182054.7 2485486.5 2804268 3327297 3709448.2 1592052.1 3217894.3 3780890.5 4428654.4 4196852.6 4229776.3 3407900.6 3563746.2 3841563.8 3237490 1963706.6 3753142.7 4083394.6 2228745.2 4083820.9 5495251.5 4456748.5 3253231.4 3116149.4 2148672.8 3165337.4 3247358 5045295.3 2385351.6 0 4604910.2 3712773.7 2421166.3 4838964 4284589.4 3925982.3 2826724.3 3935243.9 2474779.4 1900884.9 0 0 2381456.8 0 3158564.3 4748830.4 3509411.5 4254935.5 3684125.7 3941678.3 4218934.3 3502619 3968783.4 2975231.1 3498757.1 4542656.6 2571493.2 3547678.7 3621907.4 3945206.5 4820188 4200495.2 2645864.7 4724648.4 4551014.4 1683029.8 1874686.2 3870403.2 3862773.6 3925410.1 2729359.9 3539947.3 2719154.9 2517795.2 2091190.4 4245228 3048900.2 3938759.3 4401351.3 4821433.9 3978712.2 3836788.8 3971297.5 3301179.4 4881114.7 4056123.8 3725128.2 2984065 1756897.6 1579085.7 816135.5 0 1657581.4 1768843.5 1926592.1 3287928 2130297.5 3489488.3 3902954.1 4168568.9 3635112 4484284.2 4735901.8 3988000.5 2825242.3 3042152.9 4372655.4 3867309.7 3855900.5 4260141 3759878.5 4282611.6 4401841.1 2669141.9 1787966.2 1851458.8 3495507.6 4010156 3606159.2 3701716.9 4246016.2 4145876.8 4730160.4 3054373.7 2383665.1 4240044.6 0 4654929 4021392.7 3119654.5 5483177.4 4005393 3295588.1 3011939.3 2759928.8 3023810.5 1836805.2 1410353.4 3139715.4 1190.1483_55.4 - - - - - 1190.1483 55.4 4 1192.1451_55.2 3071170.4 0 2023501.9 1973523.9 3628313.2 3993778.6 4520837.3 5619990.8 4774538.3 4715811.1 5701396.3 5836524.6 5598592.1 4491287.1 5110479.2 4766879.2 3198400.2 4246117.9 1637049.1 4912428.2 4565055.1 3623135.8 3862397.4 3387254 3960291.8 0 2145775.4 3047786 2610931.4 3794905.6 4750326 2942360.8 4481175.5 5118846.7 3890463.4 5117122 3418463.3 2459271.2 5221511.5 5707223.3 4782262.4 4210575.5 4933366.4 3390601.5 5065033.4 2622281.9 3037681.4 4930532.4 1970941.4 2671494.8 0 2235766.6 3334942.5 2622679.4 4572137.3 3991604.1 4703116.3 5924410.3 3324990.8 4671365.9 3325420.9 4177697.4 3386841.6 5497347.6 3867094.2 3831189.8 3046004.4 4366416.4 3563675.6 3333788 5714707.1 3032012.6 3430189.1 4615012.7 1660865.5 1992162.7 4911918 4156106.4 2528941.5 3801460.3 3197130.6 2478075.7 3756028.1 3502323.8 5086403.7 4442580.9 5132021.5 5891151.8 4196679.4 3231529.9 2909249.3 5544070.9 4191700.3 3824805.4 4670391.5 5652713.4 5629874.7 2373217.7 1647235.5 0 0 2481979.8 2107048.4 2227591 2741039.7 5712867.8 3955972.1 4851738.2 4043965.4 3111043.6 4453833.8 2875170.4 5685853.6 4328647 4122991.2 5211450.6 5721073.5 5958451.3 5293549.6 3843093.5 3502093.1 5300575.5 3994752.9 2163719.9 3871756.9 2346622.6 3909933.5 4400314.8 3112767.1 4297634.4 4034158.5 3809104.6 3807877.9 4296121 5461104.4 5974440.5 4364866 0 4980780 3937857.7 2961107.4 3311028.1 5335929.7 3601619.3 3971911.3 4189508.2 2259946.7 2470193.7 1579071.5 5742629 2316727.7 0 5595621.1 4149383.4 3439816 3895044 5067833.3 4815387.3 4983629.4 3840806 3690978.8 4015695.8 4466213.3 4962100.6 4154768.9 3785397 4652272.3 2823618.2 5171409.1 3036150.5 5617189.3 4515726.6 4380205.5 2025058.3 1752542.6 5627785.4 4454228.2 4309973.2 3682615.2 3616496.9 4605012.5 4264668.7 3587670.9 876535.3 3424513.9 4494813.2 2313781.5 4131955.8 4346983.3 4526204.4 5822924.9 4961073.8 5622264.7 5045833.9 4895595 3522125.3 0 2313306.3 1348442.1 0 2555360.2 2074766.8 4373371.2 3264747.4 4207337.1 4844334.5 3767709.8 4006736.5 4629415 5491044.3 5222214.9 4934281.7 3095001.5 4812736 4705906.6 4998242.8 4929988.6 5350426.7 3295427.3 5362664 4565703.7 4465895.1 1805510.2 2183602.5 3302279.8 3693887.5 4667457.5 4651813.9 3096071.4 4887354.5 5336085.6 2189600.3 1987229.6 4087486.8 0 5399279.7 6069303.1 4361785.4 5763688.6 3800202.7 4861706.3 3417029.9 3289757 2591740.9 2277134.7 2208325.9 4848640.7 1192.1451_55.2 C16424 Isopentenyladenosine-5-triphosphate;Isopentenyl-ATP;N6-(Dimethylallyl)adenosine 5-triphosphate 2M+ACN+H Unique NA 1192.1451 55.2 4 1193.7849_28.2 0 0 0 0 4274541.7 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 4574353 2321812 7145426.6 3402861 3733888.4 4209758.7 3768613.7 0 9827100.5 1938304.7 0 0 0 0 0 0 0 4530127.3 3291049.8 4481690.6 3964359.8 0 3277507.2 3940334 2473725 0 4154499.3 3011501.2 0 0 3588552.6 0 4419101 10530199.1 3994742.4 4900909.3 3350933.5 0 0 2705517.7 0 5853288.1 3835273.4 0 2688287.4 0 9959303.8 16164697.8 3389868.4 3542819.6 2523319.3 5734264.1 4241835 0 1816625.2 2596568.5 0 5645270.9 3396794.6 6053289.7 0 0 0 0 0 0 0 0 0 0 0 0 5011874.8 0 2881851.8 0 3363475.7 0 0 0 4909914.9 4708204.8 0 0 0 0 0 0 0 0 0 0 0 2315729.9 0 0 0 6444918.6 2650020.9 5082588.3 0 5045206.1 0 0 0 0 1264087.1 0 0 0 0 0 0 0 0 0 0 0 0 2833601.9 3338128 0 4691037.4 0 0 6019728 2214664.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7458021.3 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 5245527.3 0 3717024.9 0 0 0 0 0 0 2622313.5 0 0 0 0 0 0 0 0 0 0 0 12110359.7 0 0 0 0 0 0 0 0 0 0 3605062.6 0 0 0 0 0 0 1193.7849_28.2 C08580 Astaxanthin 2M+H Unique InChIKey=MQZIGYBFDRPAKN-UWFIBFSHSA-N 1193.7849 28.2 4 1194.1417_54.9 3427674.5 0 0 0 3316653.5 2773907.5 3636009.3 1459158 3875403.4 4002110 4088625.1 3785646.9 3244118.4 3727239.5 4568172.1 2808607.2 3612385.9 2618633 2907768.1 3958439.7 4275883.6 3754848.4 3430323.9 4291137.7 2904952 4532953.6 2071812.9 1919685.1 3142139.8 3647998.6 3617017.5 2981190.5 4077304.8 4578314.2 0 3448086.8 0 4589513 3753226.6 5393025.7 5316952.9 0 0 4820412.2 5178911.2 3938094.9 4747209.8 2433264.9 2131905.5 2088509.3 0 0 0 1933953 4510561.3 4750528.9 4516560.5 2954953.8 2559799.7 4215074 2880149.2 2933621.6 2275919.3 4040058.2 3642487.4 2977466.5 1976416.5 3068237.3 2851183.6 2439960.9 4325726.9 3388996.3 3850808.6 4531686.8 0 2228515.8 3424972.2 5410440.5 4328930.6 3506277.8 4435707 3220822.7 2458614.2 4549283.6 3694343.8 4509475.2 4788516.4 4347250.9 3657679.2 1989977.1 2719275.3 3456314.3 3572074.6 3096506.5 4877008.9 3566273.4 3865291 2577343 2681272.8 0 0 1579066.2 3298776.1 3014842.2 4277569.1 3738952.2 3105673.3 4979130.1 2892611.1 2590580.1 3020565.5 4023808.7 3782016.8 3691881.3 3180313 2302451.3 4491285.6 4443071.7 4203836.3 4755359.8 3472136 3477073.7 3459061.2 2146179.9 3182840.5 4720676.3 2218004.7 2936671 4219285.5 4110386.6 4661213.7 4524274.5 2182117 3098514.4 4483390.9 5433813.5 4278888.2 0 4081360.9 3988507.2 2959425.2 4135213.6 4231990.8 4621352.7 2437105.9 3071374.5 2351189.8 1928332.2 0 0 1966160.2 0 5249573.6 5528157.5 2626828.1 5094548.8 3664743 4252650.7 3195437.9 3568736.5 3351830.7 3437564 4842806.3 4602896.2 3239446.2 3215688.5 2534151.5 3604321.5 3952210.5 2542403.1 4230788.8 3912358.5 4391186.1 1606942.4 0 3855788.9 4163918.8 3986062.6 4066607.9 3085051.8 4288090.7 4127312 5305618.2 0 0 0 2491909 3938141.1 2846123.7 3289172.5 4634908.1 3635225.3 5176705.1 3545387.6 3258424.7 2084383.3 0 0 0 0 2151830.8 0 3428133.8 3547980 4116016 3474278.3 3196012 2803020.9 2786942.9 4697317 4207718.2 3726359.1 2206071.3 4010062.8 5307844.6 4061595.4 4470907.8 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0 0 0 3863551.1 0 637858.7 0 1731611.5 6895228.1 4598468.8 0 0 0 0 12766293 0 0 889094.8 0 0 0 0 0 0 0 0 0 6962849.3 2843735.7 0 0 1101397.4 436069.4 0 0 0 0 0 0 985848.5 0 0 1728467.4 0 0 1389594.8 1529547.6 3636524.7 0 0 0 0 0 4960561.8 1277436 3103911.7 2282860.5 1829889 0 2270774 1559162 0 0 0 0 1418424.3 1444249.3 0 0 0 1990395.8 0 0 3386503 0 0 1343243.2 0 19801416.8 1660715 9725792.8 1508941.2 3988054.3 0 0 0 4056053.7 1212.2064_55.6 - - - - - 1212.2064 55.6 4 1212.7679_65.8 16761416.6 7278173.7 16293912.9 18330526.5 13338623.6 6292833.1 17939967.3 15631783.5 16492463.4 22741526.6 7628447.8 8004258.7 7378879.5 7141499 19595896 18836093.3 6857289.5 6966919.5 21721710.4 15079783.5 8720733.5 7506162.1 10130466.8 7364886.8 7066010.3 23160820.7 23035927.7 18599806.3 7963922.6 9215433.1 8233948 5475588.9 9224322.7 13320914.9 7889214.4 16350831.9 16226718.9 18501028.8 7632397.5 8080353.4 8692319.8 6378100.5 7721379.8 12533485.5 10321419.9 7379305.4 22083167.9 13765031.8 14166998.3 23646785.6 20124874.9 13972608.8 22678377.2 16688946.6 18517261.6 14386627.9 23926724 13687355.8 8491978.7 7586610.3 12034339 9055267.8 8441484.8 14031006.9 9837957.7 12061096.8 17446048.6 11029348.9 5629930.3 5433101.3 4688685.8 22328964.9 15100683.7 13804985 17000769.5 16220860.9 11076099.8 15906460.9 24147425.4 17238229.2 17812195.8 11005961.3 8836463.2 26522219 15161843.1 16794408.6 6575818.2 8558535.5 5367141.7 5028376.5 10719751.2 10926832.8 12886737.4 6687318.6 5863958.1 11285503.1 12737386 15393469.2 24721914.1 5216209.4 19310401.4 23888362.4 13200047.5 16071613 13794161.7 22687637.3 16500905.5 18309565 9000349.8 15037288.3 9715709.7 14599865.9 12449040.7 9606364.5 7031589.3 24318260.3 8798545.3 11174027.5 15600408.4 11859517.4 6600002 8254222.4 7801257.1 18450980.5 9010725.8 16249903.7 9134574.7 12239559.1 7567117.4 15046003.1 7665097.7 8716125.5 7813141.7 14266875.3 12847373.1 7475982.2 8008414.4 2343274.1 8190868.3 7345878.7 7540537.5 21047413.3 6892854.3 10749827.6 7995727.6 10534876 10436903.5 23636245.8 27997094.5 6064591.7 10477648.1 16911890.3 8082138.9 8358778.1 8386630.7 24335291.1 10882177 13786209.9 6597468.2 15045446.8 9476857.9 11275760.9 6673981.1 14611503.6 13705285.8 8486371.7 15900049.6 8780484.9 11873874 10512182.4 7728306.8 11886841.3 10676807 6812226.6 24812242.5 6741748 14781764.8 14693814.9 16123717.9 17866760.9 21931181.8 9040742.2 21565285.5 8438385.3 19650109.9 7383179.1 17209382.5 33946322.6 0 7450542.2 15819628 13903573.4 15002116.1 7379970.9 7338177.2 11970488.5 18628797.1 9938783.3 19573577.5 11891120.2 19881359.1 24912927.6 21581180.3 9457019.3 13277852.6 14964155.3 16734262.7 12738969.9 6783069.7 21691937.9 14724486.2 10361894.5 5338760.7 18897109.8 6092713.5 24978131.2 14348932.5 20961037.7 6512188.9 15483915.3 14386932.6 10722369.6 18088714.9 11037875.5 16085433.9 12236982.4 4952106.2 12567174 15613978.1 5896501.8 6085229.3 6129916 6926959.3 6125236.5 8488758 10985257.1 13764860.7 12456196.5 20498090.5 13234078 12549976.7 4735381.8 6755349.4 19589859.5 18276244.4 24657304.8 11948926.3 1212.7679_65.8 C01289;C20620 N-Acetyl-D-glucosaminyldiphosphoundecaprenol;N-Acetyl-D-glucosaminyldiphospho-ditransoctacis-undecaprenol;N-Acetyl-alpha-D-glucosaminyl-diphospho-ditransoctacis-undecaprenol;Lipid I;N-Acetyl-alpha-D-galactosaminyl-diphospho-ditransoctacis-undecaprenol;N-Acetyl-alpha-D-galactosaminyl-1-diphospho-ditransoctacis-undecaprenol M+2ACN+H;M+2ACN+H Multiple NA;NA 1212.7679 65.8 4;4 1212.8188_28.1 0 3096708.3 0 0 0 0 0 0 0 0 0 0 3240507.1 535572.2 0 0 0 2457823.7 0 0 0 0 4205013.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2998398.3 0 0 0 0 4147734.5 0 0 0 0 0 0 0 0 0 0 2767485.3 2217672.3 6033542.6 2389955.7 3935731.4 0 2546961 1719070.4 0 4401021.9 2539418.1 3395842.8 0 4156041.7 3390879.7 3150938 4503278 5673467.7 0 3584709.3 0 0 3799876.3 0 5609555.7 4311397.2 0 1316767.7 0 3343821.3 6353811.4 3374684.2 0 0 277128.7 2989125.6 1599019.7 0 3154516.8 0 0 2195671.7 3864200 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3059435.9 3630012.2 0 6660921.9 0 0 0 0 0 0 2754207.9 0 0 0 0 0 0 0 0 0 0 0 4118687.2 0 0 0 2939165.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2882990.3 0 3445337.6 2179825.9 0 0 0 0 2998632.4 0 0 0 0 0 0 0 4163829.2 0 0 2758097.9 0 8799472.4 0 0 2749179.7 0 0 0 0 0 2033373.3 0 0 0 0 0 0 0 2777603 0 2255941.4 0 0 0 0 0 0 0 0 0 0 0 0 0 3693682.9 3168336.6 0 0 0 0 0 0 0 0 0 2557306 0 0 0 0 0 0 4481822 0 0 2787615.1 0 0 0 0 2311591.3 0 0 0 0 0 0 3035692.1 0 0 0 0 0 0 1212.8188_28.1 - - - - - 1212.8188 28.1 4 1213.271_65.7 10928179.2 11696185.5 10825184.6 11164400.1 9032796.3 9745428.1 10454998.5 12427584.9 12629137.3 10343186.7 11785815.5 13163949.7 11459760.1 11417447.2 10304478.2 12910461 9805015.1 11573617.9 13134980.9 12008704.7 14474578.6 11712051.2 6372387.5 10660537.7 10395223.6 9556290.9 12141336.3 10054534.4 11349758.3 10220253 10861260.4 5902192 13634858.3 12659594 11608359 10452711.8 10834250.1 13304249 11660200.7 13682523.9 13329090.7 12297930.1 12754340 10116888 12411766.3 12780485.5 11670342.3 10410400.7 11978317.9 13006749.1 10619547.9 10495075.8 12606234.5 12225052.2 12639455.4 10313243.5 12934737.8 13559315.4 7714423.9 8594440.5 11126640.6 9655477.4 9245693.8 11485530 11127525.8 13683094.1 9458876.3 11022335.6 12384640.1 10215342.2 12213340.1 12047095.6 9410168 13544890.1 10538879.5 12635341.4 12171046.4 12719666.2 12268919.8 12850510.1 12025162.3 9954900.7 12803546.8 11800285.4 9584423.5 11370358.4 13316359.9 11383069.6 12691544.8 11341775.5 7039836.2 10502686.7 8770708.4 8686162.2 10908267.7 12753463.8 12731373.5 12484395.2 11097424.4 11184007.9 11191917.8 10209290.5 10567965.5 13336808.5 13126734.3 11739128.9 12968592.5 13456569 8703270.2 11333328.7 9731186 11015613.8 11491567.8 9876002.4 10804565.4 12374632.8 10027086.1 9732034 12178748.1 12541319.4 9061796.2 12612567.1 12617202.8 11307124.9 11872865.9 12074611.4 8759367.4 12449222 13199552.3 12293097.1 11593339.5 12651660.5 13411521.3 10527101.6 12277535.8 9385571.3 12347655.5 0 10886853.3 8622356.7 10145083.6 15310007 9558380.7 11977670.1 13255024.2 10561691.4 10365789.8 7734275.6 13131485 10809141.1 7843596.9 12203576.5 10140635.3 13688299.4 8902284.2 8638533.1 10952379.1 11159201.4 11115153.8 9807925.7 8480478.5 11731858.1 7245447.9 12843513.2 11241973 13296725.9 10701595.2 13256771.5 12834095.3 10243312.5 9157340.7 12239557.9 14040769.3 10451753.9 12049309.5 13019147 13429434.5 12786321.4 13198427.7 12565496 11733381.7 12738620.8 11837435.4 12649107.4 12119501.4 12784872.9 12065658.9 13441432 12172362.3 11716332.6 12965009.6 11986238 12969144.8 11931925.3 12313708.3 12493852.7 10989655.7 8212528.1 9951519.3 12035053.4 12063646.8 10965801.1 13485580.6 9084821.1 12948898.7 12144718.7 10009446.6 11656820.8 10071743.5 13670526.9 14397998.8 11200405.1 9394430.2 11744323.4 13041530.1 11168815.6 14551204.9 11972535.2 13269844.9 12617850.4 10852821.7 9331038.3 8755298.6 12136802.8 10841949.1 13178550.6 10122036.2 10654834.3 9205396.3 10778204.7 11977263.5 12382050.9 11988250.8 10019450.3 6333000.5 12642130.4 13181441.8 13189074.3 14096009.4 11718321.1 11478173.8 10286859.3 13759152.1 11064885.2 11365322.9 10601294.1 10943948.6 1213.271_65.7 C12095;C16297 Cyanidin 3-O-(6-O-p-coumaroyl)glucoside;Pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside) 2M+Na;2M+Na Multiple NA;NA 1213.271 65.7 4;4 1213.7714_65.7 5749482 5162934.4 6654712.5 5313736.2 5148057.8 5532871.1 7568618.1 5559327.5 5977702.4 5497014.4 5871743.7 5273415.2 5150895.6 6667368.5 6407621.6 10444260.9 5215040.9 5983682.8 6537275.2 5972370.4 6176085.1 4802604.8 4123950.2 6349243.5 5765856.5 5444212.4 5813593.2 4624525 5591243 10919105.3 5909799 4990195.2 6435518.9 5544434.9 5014354 4049442.7 6258521.6 5629051.2 5524642.3 6778920.1 6669223 5368639.8 4513214.8 5030711 5870019.6 4967228.4 4581451.1 5270766.6 5706130.3 5745616.7 5429589.4 5010891.5 5682481.1 6888673.7 6998036.7 4499581.5 5508052.1 6967044.6 0 4520042.2 4745203.3 8775025.2 5852081.4 5068193.7 6288375.5 5749178.1 8931473.1 3139050.4 6873080.7 5274956.9 5930790.2 6443490.9 6113508.5 7544155.8 6599487.1 5761213.1 6335917.6 5330382.8 3242532.4 5744369 5531957.8 5444701.4 5737556.2 5722536.5 3775281.9 4928111.3 5754033.4 5654409.7 5720238.3 5546947.3 5502745.1 4889495.4 5954557.5 8450741.1 4631271.6 5318742.5 5938450.3 5688144.4 6033941.8 5912052.7 6027490.2 5417645.5 5346349.2 5684395.6 6159789.7 5443270.5 6648792 5833894.2 4822536.8 6341387.4 10141535.7 4451536.7 6997364.3 5180015.4 6659204.6 6126555.1 5656516.1 5737065.7 6825524 6007603.3 5055169.7 6836519 5935311.6 5853551.6 5491293.1 5738531.7 4243946.2 3620362.7 5592788.2 8207563.6 5328294.1 5045468.4 5631955.3 6484771 4061809.8 5092302 5128968.7 0 6450207.8 4790161.3 4914348 7302276 5281294.9 5850814 5352360.8 10227455 5041464.6 5075262.5 5799688.4 3196044.7 3977201.5 5243337.6 6390747.4 6788927.7 6542322.6 8295702.5 6009905.6 5848037.9 4407474.1 5369142.3 6480956.1 6155056.8 5181186 5892632.3 5570456.4 7243860.5 3474242.2 7893806.5 4233557.1 4174399.4 5967705.8 6400423.8 6768821.7 5103699.9 6443112.8 6221163.8 5316332.8 6418723 6204231 5477926.7 6318743.8 6253646.9 4493793.6 6700595.7 6304356.5 6232223.7 5303866.2 7418323.5 6346096.9 5991633.3 7130494.9 5489238.6 8075475.4 6121568.1 6608666.3 6257578.7 4426171.6 4150138.4 4781487.6 6780658.3 6809229.9 5087614.1 6573198.9 4833902.6 5516736.6 5777004.4 4696463.7 9055255.7 7745696.2 6916895.6 6504608.7 6344531.5 5529540.6 6269538.1 5703839.3 5808012.3 7295061.6 6314888.4 6793219.1 2932298.5 6128357.6 5900761.3 5352842 5691735.3 4719851 5860557.8 5115802.5 5723831.3 6124729.5 5612471.6 5655437.7 6157945.4 8109496.8 6060329.5 3076377.6 3773965.3 6301931.7 5694336.3 6551673.8 5532683.2 5565253.4 4663999.8 7836001.4 5910104 5411637.6 3730758.4 6383580.8 1213.7714_65.7 - - - - - 1213.7714 65.7 4 1221.5703_25.5 0 0 0 0 4293897 0 2411024.4 0 3234110.8 0 0 2207582.4 1714943.2 2600894.1 3424636.1 10802945.6 1710996.8 4781359.2 0 0 0 1746689 1879090 0 1612675.8 0 0 0 1231400.2 0 2537083 4397460.7 2794791.6 5455837.2 4136999.1 0 0 0 7502897.8 1611585.1 4034662 1289965.1 4221291.1 0 0 0 0 0 0 0 0 0 0 0 2023670.8 2000182.9 0 6126875.5 3395925.6 8117944.6 0 0 2102277.4 0 2055274.8 1539688.7 2006172.1 0 2604171.8 3043473.5 0 0 0 1532133.7 0 0 0 0 2785116.2 0 0 0 1605218.7 0 2253387.1 1266314.5 2345713.8 0 0 817473.6 0 0 0 2165480.4 0 0 11121675.2 0 0 0 0 0 0 3460110.7 0 0 2573669.8 0 0 2686285.8 5935258.5 216456 0 3105126.8 0 1739242.1 0 0 1280088.9 0 0 0 0 0 0 0 2249663.4 0 0 1253038.3 1433051.4 0 4195368.2 0 2355066.2 2140502.8 4683323.6 0 1738343 0 0 3306989.1 3697487.9 0 0 3622324.9 0 0 0 0 0 0 0 2095632.8 0 2431897.6 5549283 2344939.6 0 0 2729302.1 2021125.6 0 0 3307260.7 3591374.8 0 4516952.3 0 0 493929.5 0 2278115.3 0 0 2525438.3 0 1382930.5 2150277.7 3408388.3 0 1689284.6 5614344.2 3642648.3 13324920.1 0 2467394.4 0 3443491 2127902.3 0 0 0 0 2679566.9 0 0 0 0 0 0 0 4637352.3 0 2476819.5 2923528.2 1515872.9 688664.7 3017902.2 0 0 0 2490144.3 5969164.7 0 3014091.2 0 3295086.3 0 4391327.4 3017041.1 0 0 0 0 0 0 0 0 2268537.7 6192240.8 0 0 0 0 8671729 822170.3 1585982.1 0 0 1427516.5 3952009 2999554.4 0 0 0 0 1221.5703_25.5 - - - - - 1221.5703 25.5 4 1222.5734_25.4 0 0 0 0 2598957.7 1283198.9 1361417.6 0 1994558.6 0 0 1562646.6 0 2187089 3808312.2 0 1469709.9 2793738 0 0 0 0 1194761.3 0 0 0 0 0 0 0 0 0 0 0 3704780.1 0 0 0 0 10854083.4 0 2240748.2 2144584.9 0 0 0 0 4369765.2 0 0 0 0 0 0 0 1613596.1 0 0 0 0 0 0 0 0 0 0 1651633.9 0 0 0 0 0 0 0 0 0 1046744 0 0 0 0 938353.3 0 0 0 1690867.8 0 0 0 0 0 8221235.6 0 1672104.9 0 0 0 0 0 0 0 0 0 1319283 0 0 2393427.2 1855055.7 0 1391122.8 0 767653.1 4840990 0 0 0 0 0 0 0 0 0 0 0 0 0 4753704.4 0 0 0 0 0 0 0 928348.6 0 2442100.5 0 0 0 0 1443428.5 2802525.2 970720.1 0 9142070.7 0 0 0 0 0 0 0 419347.5 0 8056619.1 0 0 0 0 1886818.1 815220.4 0 0 1839026.2 4142462.7 0 0 0 0 0 0 2458529.8 0 0 2874614.3 0 0 0 1949197.6 0 1535473.7 0 3680556.7 0 0 0 0 2241759.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1154380.7 1200851.9 8118605.5 0 2433443.1 0 0 0 1266534.2 2604537.4 0 1165158.3 0 2688598.9 0 1987036.1 0 6117889.5 0 0 0 0 0 0 0 2076719.3 2884358.7 0 0 0 0 0 0 0 0 2922951.9 0 1430019.3 1434142.8 0 0 0 8602548.2 1222.5734_25.4 C06508 Adenosyl cobinamide;Adenosylcobinamide M+H-H2O Unique InChIKey=PAUPKJHCFVPREX-VUCSARQQSA-M 1222.5734 25.4 4 1224.1011_65.7 0 0 0 0 0 0 0 0 0 8269417.8 0 0 0 0 0 6694115.4 0 0 0 0 0 0 0 0 5629490.7 0 6597555.7 0 0 0 0 0 4523727.7 0 0 0 4068885.5 0 0 4099673.6 0 5220292.4 0 0 0 1497598.4 0 0 13766942.5 0 0 0 0 0 0 0 5009896.9 0 10904745.5 0 0 0 0 4586435 0 3385592.6 6881402.2 0 0 0 0 0 2986760.9 3716117.4 0 0 0 7194098.1 12265295.8 0 6410162.9 0 0 0 0 0 0 6083923.9 2879042.2 0 0 13306083.7 0 0 0 0 0 0 0 0 0 0 0 16878808.8 7301180.9 4208715.6 0 0 0 0 0 0 4095013.2 0 0 4424673.4 4334298.7 0 0 0 8736386.2 3956972.5 11504885.9 0 0 4855127.1 0 0 0 0 6223958.1 4908005.4 0 4658320.1 4438202.2 0 4535071.3 0 5809644.6 0 5328893.8 4747652.5 16308394.8 0 6621613.3 10050355.2 0 0 0 0 0 3554680.9 0 5923769.2 0 2775327 4388164.4 0 0 4697530.3 10314731.8 4737873.6 0 0 0 5330469.4 0 5690695.8 0 3373041.2 4698201.4 0 0 0 0 0 5636623.9 0 6448031.3 5980743.7 0 6226619 6433461.8 3097218.5 0 0 0 5314893.9 0 13386155.2 0 4302408.5 4876500.7 0 13271060.7 6476781.4 0 734181.8 11879766.1 0 12173129.4 0 5432379.4 0 0 0 0 0 0 4143237.8 10393984.6 4869595.5 11248095.4 4358267.3 0 0 5599385.4 4097674.9 4457434.9 4360341 4315646.1 0 2778564.5 8357328.9 0 0 0 0 0 0 3709222 4582023 5496819.1 4802956.2 0 5218429.7 0 8742832.4 6537663.7 0 0 0 4663827.4 0 0 0 0 1224.1011_65.7 - - - - - 1224.1011 65.7 4 1226.8068_27.6 0 4788449.6 0 0 2871814.2 0 1348408.3 16250006.1 11952834.3 0 10185612.3 5954341.7 872003.2 15562420.3 0 0 1538600.5 2965682.6 32036300 0 35088120.9 0 15585550.9 12987964.5 15147210.6 0 0 0 25322854.1 0 0 0 0 1576483.3 0 0 9626239.3 3711053.8 2504738.1 4637114.3 2295549 2735987.3 1820361.5 3304404.4 5175633.8 3641679.1 2769202 2304714.8 10415613.8 8582832.9 12581870 0 0 0 10625292.3 9181022.1 9573050.2 10112467 10798208.8 7352885.2 7006014 7204973.5 5689455 8835436.7 5677226 4880187.2 6362191.1 8048877.3 6622610.3 10910641.7 7610677.2 11869687 4896870.6 7291230.3 0 0 5534203.3 5597904 11206169 5633574.3 7928391.5 5937852.8 6730530.6 7458148 4493627.2 5829093.8 7004492 6258294.2 8849891.4 6001295.8 6479227.6 5292162.6 6365188.9 3392582.8 5735708.5 6693344.8 7721410.1 0 32436320.4 0 0 0 0 4825520.2 5049610 5184823.5 4989298.2 4262989.1 7409153 4930213.6 13911260 5387738.3 8008520.4 5937131.5 0 4839543.6 0 0 5310593.8 3502283.4 4428343 0 3948780.1 0 0 0 0 5945071.5 47966288 0 4259554.9 20656395.1 0 0 4736195.7 4629327.2 5670649.4 0 5519449.9 0 0 0 4571485.7 4039197.3 0 6266639.9 0 0 0 0 0 0 3764212.7 2520170.4 7515621.3 3825247.9 3507806.8 3410622.4 0 4924122.9 0 11047972.7 3760064.5 0 14020215.4 0 0 0 0 2999409 0 0 0 0 0 1595621 0 9283006.8 0 4123936.6 4363061.1 0 36703893.9 11044371.9 0 2772875.9 19474833.7 4606813.6 4950018.1 0 0 3846327.1 0 0 19291342.6 0 0 0 0 0 0 0 6068449.5 0 0 0 26476096.8 0 3664008.7 2458557.9 3660621.5 2436225.8 0 3242835.8 22013331.7 0 0 2490653.8 2955128.7 4167735.9 18142057.8 0 0 0 0 3913501.7 0 14609203.9 5116249.3 0 0 0 0 0 0 15789618.6 2496852.5 0 26427355.2 6564216.4 3814612.6 3140522.9 3354903.7 0 30125744.7 16791015.1 0 1226.8068_27.6 - - - - - 1226.8068 27.6 4 1227.8106_27.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2403072.1 0 7949079.8 2986202 0 0 0 0 0 0 0 0 10764887 0 0 0 0 0 0 0 0 0 4333607.5 2316143.5 4462683.1 0 3202956.4 4423249.8 5084336.8 2649994.2 3106628.4 0 1119689.8 0 0 0 0 0 0 5429214.9 4970421.2 6850869.6 5397298.7 5635519.8 4233857.6 5513676.4 2843849.7 0 5198185.1 2543583.2 4025955.5 3677585.3 5611463 3026187.9 5336531.8 4354870.4 4983231.9 3273481 5234351.5 0 0 4711038.2 0 7146535.4 3477908.9 3935244.2 2809127.1 0 5143328.8 5121823 3378797 5242570.9 2999024.6 5195623.8 3760929.3 3904449.8 3262550.3 1995712.6 2691801 0 4582582.3 0 0 0 0 0 0 0 0 0 0 0 5564038 0 10853799.8 0 0 0 3376929.1 0 2279306.6 0 0 3360311.2 1992945.7 0 0 0 0 0 4443227.8 0 0 0 0 929641.1 0 0 0 3593935.8 0 2167053.8 0 2676438 0 7756425.4 0 0 5999258.3 0 0 0 0 0 0 0 0 3179369 5905576.2 0 2614051.5 4758925.9 3424140.4 0 2621956.6 3086164.9 0 3652321.7 2526734.9 0 0 0 0 0 4077385.4 0 0 0 0 0 0 16119272.1 0 0 3872147.5 0 0 0 0 5134555.4 5554329.9 0 0 0 0 0 2919147.4 0 0 0 0 0 0 0 0 0 0 2469972.3 0 11085167.9 0 0 0 3157580.2 0 3247507.5 3004047.2 0 0 0 0 0 0 2274115.5 3306982.3 0 0 0 0 0 3237550.7 11315148.3 0 0 0 0 4852520.2 0 3653174.1 0 0 3918839 0 10279452.5 0 2975974.9 0 0 0 0 0 0 1227.8106_27.8 - - - - - 1227.8106 27.8 4 1235.8551_37.8 6716501.8 0 14988345 0 0 0 5046255.7 8335148.1 15223008.1 0 16850969.6 11612012 4077520.7 0 10409840 7066661.7 5681462.8 15086210.5 0 13327510.7 0 18611120.7 4662267.3 0 0 0 12087453.8 12932194.3 6475757.2 7671193.6 6517285.2 4569361.7 8282348.8 17512015 0 0 0 0 13618185.1 0 3531673.9 0 0 0 7047711.5 16942953 9177424.6 18278212.7 10433539.3 0 0 0 0 0 0 8898731.7 0 4961027.4 12807265.7 0 0 6061912.3 9466034.9 9068216.7 7002158.6 0 5523697.9 0 0 7371556.8 0 0 0 0 0 0 3947534.5 0 0 0 14984555.4 0 0 5295122.5 0 10948291.6 5546731.9 0 0 17900947.4 6248802.2 7117329.3 18323016.7 0 8084892.4 7209480.8 0 16872231.5 18073643 0 0 13171266.2 0 0 10939260.7 3830191.2 0 0 7577523.4 15738705.6 0 4136465.2 9040323.5 6123729.4 6834586.7 0 8641681 0 7475282.3 15861998.3 0 0 9542828.1 0 0 0 8120699 11596063.7 9166238.5 0 0 0 0 10810848 0 0 4544657.9 787970.5 13298669 16469266.2 11598518.2 20986539.7 11020737.2 0 12168479.2 0 0 0 0 0 2172656.2 0 0 0 0 0 8833992.6 9225608.4 15662718.4 0 14902974.2 0 3787984 9012354.9 6398009.8 0 0 0 15054264.6 0 7438356.3 8205205.6 17180179.2 0 0 12414521.4 0 0 16172192.3 7113379 0 0 12072722.3 3953741.1 0 0 15836755.3 0 0 0 15749061.4 0 12415886.3 0 0 18312441.1 0 0 0 17022965.2 0 0 10486476.6 0 9173075.2 0 0 0 0 0 0 14037143.5 11637844.5 0 0 0 10311252.8 0 9468522.6 17301781.1 0 0 17501878.7 0 8411190 11748646.4 0 15725636.6 0 0 8953408.1 0 7804008.6 0 0 4751816.9 0 0 0 0 0 3844414.2 0 9506063.5 0 21280937.1 8970090.7 1235.8551_37.8 - - - - - 1235.8551 37.8 4 1236.7332_65.3 0 10361153.3 2177485.9 6962970.4 2359313.1 3395920.5 2393778.6 0 2876350.4 11002331.3 3223147.6 10352192.6 4048404.4 1959553.4 2826843.6 2993373.1 8009940.7 3226505.8 3185027.7 14516961 3754524.2 2572438.4 2459700.5 3230906.1 2281519.5 7683527.4 13001575.4 7152844.2 0 6754079.3 2452314.1 3247856.4 3155254.6 3263338.3 2836873.3 3241906.2 3103739.9 3724690.3 3610289.2 3414451 4152426.5 6097215.5 1928649.8 1732914.3 9222186.2 0 0 2791824.7 0 4461012.6 0 0 0 10169738.4 2219851.2 3132526.4 2874947.9 2723336 3735853.4 2277309.4 0 0 3345522.7 2627395.4 2894039.7 3600038.8 4413049.5 9457669.6 3507456 3292188.7 0 3052768.2 2798408.2 3170650.6 12309877.5 13250912 3363884.9 2891494.9 8608449.6 8234759.5 2602770.6 3334125.3 3346296.9 3015350 2683391.2 5080554.8 3753156.7 0 3102815.4 2986829.9 2946608.7 8668188.9 2267985 3416382.6 2808582.7 0 2924508.5 13904148.4 2525409.9 10757658.2 0 5464574.5 0 13938453.1 3194839 8440948.4 3159081 0 2465945.1 7915490 11253769.5 4899669 2728096.4 3296927.5 2682145.3 3605371.7 4054244.4 2671201.6 13627421.4 4113186.7 2342382.2 4490916.5 6253257.6 8466780.2 4156409.8 3853014.5 1647035.6 0 0 3135036 3355561.6 3908505 3160540.5 3783995.9 3711226.9 2330892.3 3375749.5 0 2739419.7 0 2981288.3 3994036.1 4384918.9 2510436.5 3392422.6 2779269.7 5014394.8 2027557.8 0 4020462 4841503.8 6461662.6 3266743.5 3467620.5 3069292.9 13162924 3160343.6 2904365.4 2544147.1 6897772.2 3272371.6 3108442.8 3087367.2 3443912.5 4176737.4 3360826.7 3722997.8 3079187.8 0 2863916.7 8422794.2 3685357.5 3205700.4 2880132.8 2859529.6 3452505.2 3291816 2759149.5 2817783.6 2895231.1 7260746.2 3528459.1 3497208.4 3195758.4 10712879.1 7433640.3 3283031.1 3920028.9 3193476.1 3117559.7 3606608.2 3373360.2 0 0 8210679.8 5362121.8 10224425.4 3028029.4 20311031.8 0 9126632.1 0 3232226.8 3479856.2 2809667.2 0 6454349 3229458.9 3355024.5 3387048.8 3738006.6 2946010 12641172.4 0 11519021.6 2432052 2652018.2 5082000.6 2902198 2700498.1 2585002.9 6253675 0 0 5757189.7 2603306.8 3040687 2638730.3 3122724.4 3803914.3 3194797.8 2410340.7 2687315.1 2815272.5 0 3301269.3 4096652.4 4467298 0 2436725.1 3532330.8 4590960.2 3198372.4 2203726.9 8745058.5 12916224.6 14081265.7 1236.7332_65.3 C10016;C12002;C15752 Zizyphine F;5-O-beta-D-Mycaminosyltylonolide;Lienomycin 2M+ACN+H;2M+ACN+H;M+Na Multiple NA;NA;NA 1236.7332 65.3 4;4;4 1237.8687_38.2 0 0 0 0 0 4024643.8 3393943.9 0 0 2968847.2 4420852.3 0 0 0 0 1744409.9 5352286.1 0 0 0 0 0 4274441.7 0 0 2637382 0 0 0 3856305 6093722.9 7330713.9 0 6129769.2 0 0 0 0 0 0 0 7673472.8 0 0 5221212.8 2184195.6 0 0 2637770.2 0 0 6515026 0 821497.7 0 6180127.1 0 0 0 0 0 0 7168384.4 0 4648179.8 0 0 0 0 0 3978063.3 0 0 0 0 0 0 0 0 0 6872244.3 0 0 1607283.7 0 1635874.9 0 0 0 0 3243770.9 0 7658385.6 2204724 397388.9 3122074.8 0 2584343.5 0 0 0 3103816.8 0 0 0 0 0 0 3308073.8 0 0 4152920.1 0 3668075.3 0 0 0 0 0 0 0 0 3773663.8 0 0 2915355.7 0 3349257.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18422995.2 0 0 1949018.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2624659.9 0 0 0 0 1723142.8 0 0 0 0 0 0 0 0 0 0 0 0 4216282.7 0 0 0 0 0 0 0 0 10538348.3 5637199.8 0 0 0 0 0 2464668.8 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 2302786.5 0 0 1237.8687_38.2 - - - - - 1237.8687 38.2 4 1241.7485_65.6 3007770.7 4404070 3961405.1 3797939.9 3985765.5 4890280.6 4458923.5 4178366.7 5514429.5 5323682.9 3323819.9 2820600.6 5531859.1 5017777.3 5154613 3878330.2 3630014.1 4883701.6 6660217.1 4329999.6 5905727.9 3560200.5 3482962.1 4814131.1 4900845.6 3295138.9 5006132.7 4412760.5 5779220.4 3912698.1 5944215.3 4678599.4 5835902.9 4191295.9 4788367.5 3532813.5 6200995.7 6162915.8 5418247.7 5325167.6 4838582.3 5474055.8 4832031.4 3242020.3 5021108.9 4221948 3871820.7 4103250 4166792.6 4486724.7 3862473.4 3470963.8 4320291.2 3916111.4 6137524.5 4901203.7 5708122.5 4400659.7 4637316.8 3536222.9 4333062.8 4947870.8 2600403.3 4021276.3 4549533.7 4398088.2 4547011.3 4703746.6 6892483.4 4488523.7 3848671.2 4776073 2623427.4 4967691.8 3399604.2 3740732 4397439.4 4802663.7 5058948.1 5463518.9 4473274.2 4592573.7 5691970.5 3949585.7 4924766.3 3872092.8 5404784.8 4900991.6 5247024.2 4754744 5234197.2 3822750.6 4571706.5 3211187.6 4752966.3 4222432.6 4972644 4543864 3836248.9 6626365.5 3205933.3 3325661.4 6177627.9 4088770.7 3508562.7 5120703.3 5659388.3 4382592.6 4470318.7 5272918.2 2519093.2 4622624.3 4977846.4 2588897.1 5266139.5 4696309.7 5842383.8 4208153.1 5271356 5643644.7 3806473.3 5646020 4546545.2 4931845.6 5576030.8 5772384.3 0 4236032.3 3135677.2 4811403.1 4221727.1 4804606 4401165.6 6085170.5 5669192.7 4676856.8 4176499 0 5083981.9 4210305.8 4139890.6 6145194.7 4192694.5 3529872.9 4137306.3 4067513.5 3972910.3 3752640.4 3408277 2527696.5 4034886.7 4072966.3 5854282.3 4911680.1 4718097.8 6391763.3 3545783 3468784.7 3733456.2 3930234.3 4840917.1 5037941.6 4557011.4 4817145.4 5301721.6 5934925.6 5410600.2 5569912 5546855.2 2786108.9 4759510.1 5828659.1 5716006.2 4302439.9 3151379.8 4175792.3 5468471.2 5233729.5 5567287.2 5738388.9 5643481.9 5493793.9 6216765.5 4644553.6 4357086 4347645.5 4100603.2 4149086.6 4373480.2 3760331.4 2994797.3 3914296.8 5039625.2 4896046.2 4899057 4930454.9 4653332 4834559.7 3190980.1 2691929.1 3726991.1 4440367.4 5123931.4 3786591.7 5359153.8 6314112.8 2261817.6 4555081.9 6001364.1 6069288.2 5322388.5 4586868.5 4697378.1 4322383.7 4008973.6 3793434.6 5361394 4265293.8 4427010 5426454.9 5783226.7 4492929.4 4050690.1 4115853.1 5048460.6 4812223.6 5034119.5 4386941.5 4102847.7 4836712.9 5552445.3 5246121.4 4391834.8 5416263.4 0 5875876 3995087 4304983.4 5096103.2 5144276.7 5465158.4 3629377 4975264 4089323.9 3885669 3099047.8 3558249.9 1241.7485_65.6 - - - - - 1241.7485 65.6 4 1242.7474_65.5 0 7248015.7 0 3760919.8 0 0 2389135.4 0 1513617.4 2615919 15318125.3 0 2124647.4 0 6020120.9 4656396.9 6276703.2 0 8527943.9 3032985.7 10199271.9 0 0 8130741.7 2351249.6 3643095.5 7303910 0 0 2373121.1 4859009.4 0 0 1986194.5 3017002.9 7192213.8 6669868.7 0 0 0 6106338.3 0 2094922.6 14747301.2 0 0 0 5245493.3 2070577.1 0 0 0 0 0 2628824.3 0 2150556 6483005.7 0 0 4445263.3 9679103.1 0 0 0 2827829.3 0 2325061.8 0 2367526.1 0 12583916.3 0 2226935 0 0 0 0 6626802.5 0 0 1872958.5 0 0 0 0 0 12323295.2 6023778.8 0 0 2286251.3 0 0 5023939.5 0 0 0 0 10566293.9 0 0 3281085 5743569.5 2114841 0 2405013.7 2399568.9 4126947.9 0 8688110.9 0 2926252.8 0 0 0 3315763.1 0 13577151.7 2600285.6 0 0 2818273.8 0 3447876 6269831 1500394.7 0 0 9233460.5 2200233.6 2154155.1 3602712.3 9247174.3 3241879.6 0 0 0 0 0 0 5733646.7 5695377.6 2082020.6 5583886.2 0 0 14175686.5 0 0 0 2274944.1 0 9750605.3 3289260.6 2458327.6 3216437 8476267.4 2406777.9 2838022.3 0 0 0 0 0 8657104.2 6202034.5 3364704.7 2511574.1 2505707.7 0 0 0 0 7578604.6 8163512.5 1413638.9 0 0 9353278.5 7606246 0 4172862.4 0 0 0 0 3868932.8 1708636 0 0 1899584.5 0 0 0 6879021.6 3160139.5 0 0 0 0 10192162.2 2908107.7 2280074.9 9845063 3229851.5 0 0 0 0 0 3023637.2 0 2702195.8 14984917.1 2460134.6 9139872.3 6781556.3 3396805.2 3841146.3 2596958.6 3922069.4 0 0 0 0 0 0 0 0 0 0 3145269.5 2204146.3 0 2787027.8 4262223.6 0 2829677.4 8568254.1 0 5635357 2172738 0 2741260.1 0 0 1242.7474_65.5 - - - - - 1242.7474 65.5 4 1246.7608_65.7 18664182.9 12917460.8 7942195.5 8149303.9 14142744.6 6780935 15150178.8 8214307.5 8163305.4 18662852.1 7490856.5 11638103.1 7571145.8 24112220.9 8542545.1 7873794.7 7061478.4 22669165.6 9521350.7 7934014.7 9448358.1 7880633.5 5971707.5 7972493.2 15974868 13276344 17505973.7 15825585.8 8375132.7 16727270.3 8292203.6 5861841.4 9099836.3 8716526.7 0 7772435.8 8675294 7756222.3 8138822.6 8280789.1 9237902.1 7679738.2 11099801 6947366.8 17914371.7 8138112.6 11375995.8 6780744.8 8939174.6 26547732.4 15320868.5 13188816.7 15514927.5 31612409.5 18374128.3 14610380.3 8530668 17206048.9 6753680.9 14221503.6 7033966.5 6413588.6 6944521.5 7624818 13196528.6 16037305.3 11831551.6 7388804.4 8001699.7 8222658.6 7460735.9 7821021.2 7625883.3 16115410.1 8311324.5 20802880.9 8247377 7626088.5 7176191.4 8065638.3 7937895 7834154.7 12462217.6 22625852.8 7693062.3 7402466.7 13572319.4 7994218.4 7765187.3 7631247.5 13935680 14822264.8 11704829.1 7156283.6 13967718.7 7675511.4 13127438.8 12205041.8 7959365.1 7804784.2 7824936.1 16996527.6 8146155.1 37300016.5 14554653.9 8820106.7 10179997.7 10557099.8 7709195 9302772.8 8695827.2 9094746.8 10429578.4 8424822.1 7832632 10258299.2 10628938.2 9985746.3 10118736.1 14937170.6 10840583.9 10154759 8897444.4 9411897.8 10479297.7 15266363.3 10202180 9448251.8 8988093.9 8658776 8898262.8 10990540.9 8885506.8 10735422.5 9887996.4 14593847.1 9553319.3 2848410 9121280.4 8550563.9 8585843.2 11217402.7 13564332.9 8352778.6 19673880.3 8286218.3 7692479 19619085.5 9217124.8 14007049.6 12700654.7 13462432.5 20326251.5 9097056.5 5994869.3 7796369.8 7374158.2 13232172.1 7088340.8 7576323.8 7791761.5 7545680.4 7287734.7 8393258.3 7803230.9 14485113.7 8190916.2 9542770.5 9110729.3 7061116 8178906.6 19203530.3 8126589 20307048.8 13774816.5 21650167.8 7984485 8414783.5 19996626.9 7830261.8 9361278.1 12946957.6 21223393.4 6510553 7188583.5 7674194.4 9841565.2 12640897.4 10833228.9 7678354.3 8400851 17119423.1 8028057.6 17168395.1 7901488.5 7690402.8 19522414.8 0 24197051.4 13320021.9 16922543 7900144.6 9722448.9 13353577.6 9157827.4 9030119.6 6983551.2 17173152.2 9579657.6 16957766.3 9819957.3 19111761.4 8046573.8 8693256.4 9168960.1 17119507 10230269 9192742.6 25438759.8 9404874.8 31050458.1 8101061.6 7443952.6 7730653.4 8524730.3 8672362.9 13284048.8 13496385.7 8544238.6 9247217.1 9050593.5 9314530.7 9771663.3 18922139.9 3139198.6 10010710.1 9439031.1 8868733.8 9995241 8552565.9 9057887.3 7648277.6 8946021.7 8416037.2 16437029.8 7780601 8711761.9 1246.7608_65.7 C09929;C09979 Garcinol;Xanthochymol 2M+ACN+H;2M+ACN+H Multiple 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